[{"metadata": {"COMPOUND_NAME": "Conjugate of guanosine CollisionEnergy:102040 (delta mass: 283.0925 Da; putative annotation: N/A; putative formula: C11H17N5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:28_b3t2_Pbt:scan:533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321540", "EXTRACTSCAN": "1", "SCANS": "1", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0950000000-42b205114ceea877c76f"}, "peaks": [[55.881199, 14.0], [88.850899, 15.0], [121.456902, 17.0], [127.460197, 15.0], [133.015106, 61.0], [150.041397, 999.0], [150.132904, 16.0], [187.854294, 15.0], [212.758698, 18.0], [231.069504, 29.0], [254.328003, 16.0], [282.084808, 628.0], [302.697998, 17.0], [318.042114, 17.0], [545.194824, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D182_NEG:scan:658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321541", "EXTRACTSCAN": "2", "SCANS": "2", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0920000000-18d486c35b49249bed8b"}, "peaks": [[79.957001, 96.0], [80.964798, 21.0], [122.036797, 188.0], [123.044701, 15.0], [152.071198, 999.0], [232.027893, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP; LC-tDDA; CE10 (delta mass: 268.0758 Da; putative annotation: N/A; putative formula: C9H22N2O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:13920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321542", "EXTRACTSCAN": "3", "SCANS": "3", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1209000000-bdc50b82bcc702a3f3e8"}, "peaks": [[50.175499, 17.0], [61.3573, 18.0], [76.094803, 19.0], [78.957901, 42.0], [86.510399, 26.0], [92.216599, 22.0], [92.221397, 29.0], [134.046204, 222.0], [136.510605, 22.0], [144.488907, 19.0], [267.070587, 93.0], [328.042603, 999.0], [343.12439, 23.0], [409.940704, 24.0], [419.786011, 22.0], [467.822815, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-O-Methylinosine; LC-tDDA; CE10 (delta mass: 164.0694 Da; putative annotation: N/A; putative formula: C7H8N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:1043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321543", "EXTRACTSCAN": "4", "SCANS": "4", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290000000-5f5cd3938faab5f6dcb6"}, "peaks": [[131.071198, 83.0], [135.030899, 223.0], [147.047302, 15.0], [191.057999, 12.0], [199.057907, 18.0], [201.041306, 33.0], [211.024994, 20.0], [219.077103, 12.0], [233.104004, 45.0], [234.106598, 57.0], [237.104996, 16.0], [281.089294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 213.0484 Da; putative annotation: N/A; putative formula: C5H11NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321544", "EXTRACTSCAN": "5", "SCANS": "5", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-d6103a72920fddba8d6d"}, "peaks": [[61.9869, 359.0], [85.028099, 60.0], [87.007301, 14.0], [93.033096, 18.0], [127.038597, 20.0], [173.044601, 10.0], [191.055298, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Quinic acid (delta mass: 192.0694 Da; putative annotation: N/A; putative formula: C13H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T5.40.HWS2_neg:scan:408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321545", "EXTRACTSCAN": "6", "SCANS": "6", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-1bf9a9b46d2434e7dac4"}, "peaks": [[85.029297, 44.0], [87.008797, 10.0], [93.034401, 18.0], [111.045303, 11.0], [127.040001, 17.0], [173.045807, 13.0], [191.056107, 999.0], [192.059494, 77.0], [193.060898, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Quinic acid (delta mass: 192.0354 Da; putative annotation: N/A; putative formula: CH4N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.LWS1_neg:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321546", "EXTRACTSCAN": "7", "SCANS": "7", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-e2586c14b7df75f22bb9"}, "peaks": [[85.029503, 46.0], [87.008698, 11.0], [93.034302, 19.0], [127.040199, 15.0], [173.045898, 12.0], [191.056107, 999.0], [192.059601, 78.0], [193.060394, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP031712 Guanosine (delta mass: 135.9735 Da; putative annotation: N/A; putative formula: C5N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_F1-F12_NEG:scan:2051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321547", "EXTRACTSCAN": "8", "SCANS": "8", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0940000000-87ca6fdce44066a1d278"}, "peaks": [[51.744701, 10.0], [59.949402, 11.0], [68.184196, 10.0], [86.879501, 12.0], [133.014801, 21.0], [150.041397, 999.0], [151.038406, 13.0], [151.0448, 26.0], [172.023407, 14.0], [173.517105, 63.0], [173.526596, 163.0], [202.441193, 11.0], [282.083405, 588.0], [282.101105, 14.0], [283.086395, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 85.243 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_2_NEG_C18:scan:5319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321548", "EXTRACTSCAN": "9", "SCANS": "9", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-9380000000-1d3ad5b646992edd538b"}, "peaks": [[59.013802, 59.0], [61.988201, 102.0], [66.213303, 57.0], [73.110199, 57.0], [73.1614, 50.0], [74.302803, 62.0], [76.373901, 63.0], [79.957199, 532.0], [80.964996, 483.0], [82.720901, 68.0], [102.099403, 71.0], [109.207199, 66.0], [117.055801, 89.0], [126.142899, 49.0], [131.514999, 53.0], [132.045395, 165.0], [178.292297, 81.0], [212.002808, 999.0], [213.006805, 67.0], [297.244293, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 214.0094 Da; putative annotation: N/A; putative formula: C5H6N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321549", "EXTRACTSCAN": "10", "SCANS": "10", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-95d2a28c6b990f782b0c"}, "peaks": [[61.9869, 25.0], [61.987301, 75.0], [61.987801, 131.0], [61.988201, 175.0], [61.988701, 142.0], [61.989201, 85.0], [61.989601, 31.0], [85.028999, 26.0], [85.029701, 25.0], [87.007301, 30.0], [87.008102, 48.0], [87.008797, 52.0], [87.009598, 35.0], [96.958, 37.0], [96.9589, 69.0], [96.959801, 99.0], [96.960701, 88.0], [96.961601, 54.0], [98.954903, 36.0], [98.955902, 46.0], [98.956802, 35.0], [111.004997, 49.0], [111.006104, 173.0], [111.007202, 335.0], [111.0084, 494.0], [111.009499, 454.0], [111.010597, 283.0], [111.011703, 125.0], [111.012802, 36.0], [129.017197, 24.0], [129.0186, 38.0], [129.020004, 39.0], [129.021393, 25.0], [173.005295, 35.0], [173.007401, 57.0], [173.009598, 66.0], [173.011703, 46.0], [173.013901, 25.0], [191.009293, 31.0], [191.011795, 125.0], [191.014297, 407.0], [191.0168, 729.0], [191.019302, 999.0], [191.021805, 829.0], [191.024307, 498.0], [191.026794, 192.0], [191.029297, 56.0], [192.019806, 24.0], [192.022293, 36.0], [192.024796, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 234.9914 Da; putative annotation: N/A; putative formula: C6HN7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321550", "EXTRACTSCAN": "11", "SCANS": "11", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-7190000000-e6c2a6971d07d0e29f14"}, "peaks": [[79.955902, 425.0], [80.963699, 395.0], [92.049004, 12.0], [132.044205, 118.0], [212.001602, 999.0], [446.993103, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine (delta mass: 79.7387 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D163_NEG:scan:640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321551", "EXTRACTSCAN": "12", "SCANS": "12", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0920000000-60e5e2c269907fe7ff1b"}, "peaks": [[79.956902, 92.0], [80.9645, 25.0], [122.032097, 10.0], [122.036697, 181.0], [123.044197, 22.0], [152.070999, 999.0], [173.470901, 24.0], [232.027603, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aloeresin A (delta mass: 810.739 Da; putative annotation: N/A; putative formula: C45H94N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1349.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3212:scan:238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321552", "EXTRACTSCAN": "13", "SCANS": "13", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-2204090000-f5d29dfe68dd2bb02e69"}, "peaks": [[83.886101, 14.0], [159.042206, 17.0], [163.0401, 274.0], [164.053894, 14.0], [189.207306, 14.0], [248.525299, 17.0], [259.682098, 16.0], [375.109192, 551.0], [376.114105, 34.0], [378.669312, 12.0], [393.109802, 39.0], [495.1745, 13.0], [539.155579, 999.0], [540.156982, 151.0], [540.229675, 14.0], [540.407104, 18.0], [541.177002, 54.0], [543.44342, 18.0], [959.277405, 15.0], [1079.330811, 172.0], [1080.325806, 87.0], [1081.350464, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 60.0258 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_M10_S2_W1:scan:1069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321553", "EXTRACTSCAN": "14", "SCANS": "14", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-ac7ab99e77707127abfc"}, "peaks": [[59.0145, 373.0], [60.016602, 41.0], [80.9655, 41.0], [96.962601, 22.0], [116.9291, 12.0], [128.050797, 464.0], [129.059799, 41.0], [130.066193, 552.0], [131.067307, 33.0], [144.017502, 12.0], [156.046494, 33.0], [157.053299, 14.0], [157.981796, 14.0], [158.060593, 999.0], [158.126801, 11.0], [168.031204, 17.0], [174.016998, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_AAM_S3_W1:scan:199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321554", "EXTRACTSCAN": "15", "SCANS": "15", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-8874ecaf8fad8a8fa4f8"}, "peaks": [[131.038101, 12.0], [132.045593, 12.0], [159.031906, 33.0], [160.0401, 999.0], [224.025604, 20.0], [239.995605, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380481-01_C23H28O13S_ (delta mass: 920.9973 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1464.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8212:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321555", "EXTRACTSCAN": "16", "SCANS": "16", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000090000-fe82add2aa927074a53a"}, "peaks": [[121.029198, 45.0], [213.022293, 11.0], [259.028107, 40.0], [375.076813, 10.0], [421.078888, 19.0], [543.118225, 999.0], [544.120911, 155.0], [545.119812, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Arabitol (delta mass: 46.0532 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:1908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321556", "EXTRACTSCAN": "17", "SCANS": "17", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-85b53d250d23036acd75"}, "peaks": [[59.013699, 32.0], [71.0131, 51.0], [89.018303, 80.0], [101.017799, 76.0], [119.035103, 15.0], [131.034897, 18.0], [133.050705, 16.0], [151.061096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Arabitol (delta mass: 45.9564 Da; putative annotation: N/A; putative formula: O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:1912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321557", "EXTRACTSCAN": "18", "SCANS": "18", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-3f4750b39937f39d5428"}, "peaks": [[59.013699, 33.0], [71.0131, 47.0], [89.018303, 83.0], [101.017799, 75.0], [113.024498, 15.0], [119.034897, 17.0], [131.034897, 16.0], [133.050598, 13.0], [151.061096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Arabitol (delta mass: 45.2744 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:1962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321558", "EXTRACTSCAN": "19", "SCANS": "19", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-60bee6c5a08501932597"}, "peaks": [[59.013699, 32.0], [71.0131, 45.0], [89.018303, 80.0], [101.017799, 73.0], [113.024399, 12.0], [119.034897, 17.0], [131.034897, 20.0], [133.050598, 15.0], [151.061096, 999.0], [151.072296, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 126.0438 Da; putative annotation: N/A; putative formula: C5H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4C:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321559", "EXTRACTSCAN": "20", "SCANS": "20", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0509000000-61147ffddaf49c44544a"}, "peaks": [[78.958801, 88.0], [134.046906, 583.0], [134.055695, 11.0], [192.990295, 11.0], [328.044891, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 501-36-0 CollisionEnergy:102040 (delta mass: 204.0415 Da; putative annotation: N/A; putative formula: C5H9N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:7169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321560", "EXTRACTSCAN": "21", "SCANS": "21", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290000000-cbcba9817bc507993084"}, "peaks": [[143.049301, 53.0], [157.064896, 13.0], [159.080505, 23.0], [183.080902, 33.0], [185.060196, 116.0], [186.062805, 15.0], [189.055099, 18.0], [227.071198, 999.0], [228.0746, 157.0], [233.081802, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 57.9582 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321561", "EXTRACTSCAN": "22", "SCANS": "22", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-089fd6992676395246e9"}, "peaks": [[85.028, 54.0], [87.007401, 13.0], [93.033203, 15.0], [127.039001, 15.0], [173.044006, 11.0], [191.055206, 999.0], [249.014603, 43.0], [249.096405, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 192.0275 Da; putative annotation: N/A; putative formula: C9H9N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321562", "EXTRACTSCAN": "23", "SCANS": "23", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5900000000-3612ddce82694f4e43fa"}, "peaks": [[50.563599, 14.0], [57.034302, 75.0], [83.886902, 13.0], [85.029404, 76.0], [87.008698, 788.0], [87.014099, 28.0], [91.9263, 12.0], [92.062103, 26.0], [101.024498, 21.0], [119.034897, 60.0], [129.004898, 19.0], [129.019394, 999.0], [131.377808, 15.0], [147.029999, 88.0], [170.045807, 168.0], [191.019806, 395.0], [191.055695, 27.0], [220.083298, 20.0], [281.342407, 12.0], [290.088989, 22.0], [294.7005, 12.0], [308.099091, 162.0], [437.569702, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 119.9493 Da; putative annotation: N/A; putative formula: C6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.969000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:1462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321563", "EXTRACTSCAN": "24", "SCANS": "24", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-4fd28a189507b323113d"}, "peaks": [[50.231998, 13.0], [55.248001, 13.0], [60.177799, 13.0], [63.8508, 14.0], [65.929703, 13.0], [69.809402, 18.0], [85.029297, 35.0], [87.008698, 60.0], [90.468597, 15.0], [106.639999, 16.0], [109.321701, 17.0], [111.008698, 492.0], [129.018906, 35.0], [130.998093, 17.0], [138.962204, 18.0], [173.009796, 60.0], [191.004105, 21.0], [191.019699, 999.0], [191.037506, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:6077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321564", "EXTRACTSCAN": "25", "SCANS": "25", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kj6-5900000000-08f5a1b10d456c1242c8"}, "peaks": [[50.801601, 65.0], [54.4049, 68.0], [59.013, 644.0], [63.574402, 75.0], [71.0131, 658.0], [76.841103, 125.0], [79.489403, 79.0], [79.530098, 73.0], [81.006599, 79.0], [82.334801, 85.0], [83.246597, 80.0], [89.024002, 999.0], [91.9132, 301.0], [94.029602, 150.0], [95.976097, 82.0], [96.935097, 85.0], [97.611603, 80.0], [98.425797, 89.0], [101.024101, 249.0], [102.988503, 98.0], [108.045303, 406.0], [108.650597, 83.0], [109.048798, 92.0], [111.920303, 81.0], [113.024399, 114.0], [114.013702, 80.0], [119.034698, 178.0], [121.830002, 103.0], [125.0243, 152.0], [130.983505, 414.0], [131.434494, 77.0], [137.024307, 290.0], [141.181396, 83.0], [152.035294, 573.0], [156.733902, 102.0], [158.9785, 248.0], [161.045898, 88.0], [179.056, 905.0], [181.014008, 150.0], [183.029602, 302.0], [193.985504, 103.0], [194.993393, 822.0], [203.028198, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acerogenin G (delta mass: 43.006 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B5:scan:1389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321565", "EXTRACTSCAN": "26", "SCANS": "26", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-1960000000-0dc57a3b930536cb23d8"}, "peaks": [[57.1199, 13.0], [67.665199, 13.0], [76.910896, 14.0], [93.034103, 145.0], [191.107697, 999.0], [203.107498, 81.0], [297.149811, 660.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 536.164 Da; putative annotation: N/A; putative formula: C24H28N2O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321566", "EXTRACTSCAN": "27", "SCANS": "27", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0930000000-edc64a9b25afc7f92703"}, "peaks": [[92.025299, 13.0], [126.031097, 13.0], [135.031296, 999.0], [136.034393, 42.0], [267.073486, 408.0], [268.077301, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 444.0645 Da; putative annotation: N/A; putative formula: C14H20N8OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321567", "EXTRACTSCAN": "28", "SCANS": "28", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900400000-c4a0982cd2154695036f"}, "peaks": [[59.012402, 11.0], [71.012398, 11.0], [85.028099, 73.0], [87.007401, 18.0], [93.033302, 22.0], [111.0438, 11.0], [127.038803, 23.0], [173.0448, 12.0], [191.055298, 999.0], [192.058701, 61.0], [405.101501, 457.0], [406.105011, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 428.0912 Da; putative annotation: N/A; putative formula: C19H20N6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321568", "EXTRACTSCAN": "29", "SCANS": "29", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900400000-0e9e443ec6904382cab7"}, "peaks": [[85.028099, 67.0], [87.007202, 13.0], [93.033203, 24.0], [111.0438, 12.0], [127.039001, 23.0], [173.044601, 13.0], [191.055298, 999.0], [192.058701, 78.0], [405.101593, 462.0], [406.105011, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 342.1162 Da; putative annotation: N/A; putative formula: C12H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321569", "EXTRACTSCAN": "30", "SCANS": "30", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-7401cfabe8491e17fee4"}, "peaks": [[85.028, 78.0], [87.007202, 17.0], [93.033302, 22.0], [127.038597, 18.0], [173.045395, 11.0], [191.055298, 999.0], [192.058807, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(18:0_18:1) - (2-aminoethoxy)[2-[octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (delta mass: 812.3827 Da; putative annotation: N/A; putative formula: C46H60N4O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1556.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_1:scan:6687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321570", "EXTRACTSCAN": "31", "SCANS": "31", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000400-7831c286864625b32905"}, "peaks": [[173.405701, 23.0], [173.423401, 51.0], [196.039001, 11.0], [202.078796, 75.0], [281.248901, 999.0], [282.252197, 223.0], [283.264587, 320.0], [283.300201, 13.0], [284.267609, 64.0], [290.087585, 10.0], [462.303497, 14.0], [480.311005, 68.0], [481.31311, 27.0], [591.60907, 10.0], [744.555298, 451.0], [745.559387, 320.0], [1265.826172, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Paxilline (delta mass: 481.242 Da; putative annotation: N/A; putative formula: C23H35N3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "915.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8287:scan:584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321571", "EXTRACTSCAN": "32", "SCANS": "32", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0003900000-a06695949e5f88632e29"}, "peaks": [[151.0755, 10.0], [358.181396, 24.0], [376.192108, 358.0], [377.195007, 25.0], [434.234009, 999.0], [435.23761, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 60.6511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:3219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321572", "EXTRACTSCAN": "33", "SCANS": "33", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2509000000-3c8d15cdf289957def0e"}, "peaks": [[59.012402, 76.0], [71.012398, 68.0], [87.0075, 12.0], [89.022903, 203.0], [101.023003, 64.0], [113.0233, 57.0], [119.033501, 107.0], [131.033493, 19.0], [143.033997, 54.0], [149.044495, 17.0], [161.0448, 73.0], [179.055603, 331.0], [180.058701, 20.0], [341.108002, 999.0], [342.111115, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xanthosine; LC-tDDA; CE10 (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2F:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321573", "EXTRACTSCAN": "34", "SCANS": "34", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0940000000-5875b8ca80f76872ae7d"}, "peaks": [[63.885502, 16.0], [65.440201, 14.0], [67.154297, 17.0], [70.6157, 16.0], [79.830902, 14.0], [80.443497, 16.0], [90.534103, 14.0], [108.019798, 22.0], [116.272003, 16.0], [129.183807, 15.0], [141.253006, 14.0], [151.025803, 999.0], [173.460907, 54.0], [198.427505, 15.0], [212.198502, 16.0], [274.832611, 16.0], [283.068115, 523.0], [321.024902, 34.0], [338.0578, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 206.0423 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321574", "EXTRACTSCAN": "35", "SCANS": "35", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-00b5baf8bea7db46861a"}, "peaks": [[91.461502, 19.0], [116.050598, 156.0], [131.037598, 13.0], [132.045593, 24.0], [159.032593, 34.0], [160.029999, 11.0], [160.040497, 999.0], [204.030701, 19.0], [229.292801, 13.0], [240.6353, 10.0], [366.083405, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 84.9791 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_3_NEG_C18:scan:5344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321575", "EXTRACTSCAN": "36", "SCANS": "36", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-8190000000-40f042540abb7359a888"}, "peaks": [[61.988098, 31.0], [79.9571, 480.0], [80.964897, 423.0], [132.045502, 175.0], [212.002899, 999.0], [297.245209, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of harman (delta mass: 79.9659 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:3969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321576", "EXTRACTSCAN": "37", "SCANS": "37", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-022c3f9dac1c4f211685"}, "peaks": [[140.049896, 40.0], [165.045395, 74.0], [180.070404, 109.0], [180.494598, 20.0], [181.077606, 999.0], [225.064896, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of harman (delta mass: 143.0572 Da; putative annotation: N/A; putative formula: C6H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:11145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321577", "EXTRACTSCAN": "38", "SCANS": "38", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0911000000-fdc1de91a56485584920"}, "peaks": [[127.871902, 56.0], [164.833694, 42.0], [165.039398, 85.0], [169.041397, 86.0], [180.074402, 133.0], [181.070404, 999.0], [181.088196, 89.0], [251.9505, 105.0], [280.138489, 110.0], [324.126404, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aloe emodin (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_507:scan:7870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321578", "EXTRACTSCAN": "39", "SCANS": "39", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090000000-64324403ed97db1ce93a"}, "peaks": [[96.960197, 55.0], [183.045593, 12.0], [223.040604, 18.0], [239.035004, 26.0], [240.042999, 419.0], [241.050507, 24.0], [257.046509, 10.0], [268.0383, 28.0], [269.045685, 999.0], [337.205688, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of AVE3295 (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE30:scan:4238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321579", "EXTRACTSCAN": "40", "SCANS": "40", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900000-53212504c2d812def113"}, "peaks": [[192.012207, 16.0], [217.076996, 30.0], [235.067505, 20.0], [237.083298, 20.0], [259.07489, 11.0], [398.167297, 19.0], [462.129303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU042751 Thalidomide (delta mass: 195.8656 Da; putative annotation: N/A; putative formula: C2H2O-1P6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.922000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321580", "EXTRACTSCAN": "41", "SCANS": "41", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-5a74c387d1b316f03148"}, "peaks": [[112.985497, 72.0], [136.040207, 21.0], [211.0513, 47.0], [228.054001, 23.0], [229.061798, 114.0], [239.046005, 19.0], [257.056793, 999.0], [317.058289, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100752 Cytidine-5'-monophosphate|CMP|C-5'-P|5'-CMP|Cytidylic acid|cytidylate|Cytidine 5'-monophosphate (delta mass: 291.0948 Da; putative annotation: N/A; putative formula: C16H13N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_3:scan:2122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321581", "EXTRACTSCAN": "42", "SCANS": "42", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9003000000-89800a671a24ee866700"}, "peaks": [[78.958603, 999.0], [96.9692, 536.0], [110.035698, 13.0], [138.979904, 63.0], [150.980103, 31.0], [181.0616, 26.0], [192.990295, 16.0], [211.001099, 74.0], [279.039215, 33.0], [322.044312, 672.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 196.0598 Da; putative annotation: N/A; putative formula: C7H8N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:2150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321582", "EXTRACTSCAN": "43", "SCANS": "43", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-9180000000-37fb1385d28ab8d8b779"}, "peaks": [[51.8899, 12.0], [75.387199, 14.0], [79.951103, 22.0], [79.955902, 527.0], [80.963699, 437.0], [80.968597, 16.0], [81.846802, 15.0], [92.049103, 23.0], [98.869797, 17.0], [132.044006, 156.0], [212.001694, 999.0], [239.745605, 15.0], [304.604614, 17.0], [393.442902, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU073652 2-chloro-4-fluoro-N-[(E)-2-phenylethenyl]sulfonylbenzamide|2-Chloro-4-fluoro-N-{[(E)-2-phenylethenyl]sulfonyl}benzamide|PharmaGSID_48516 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_506:scan:7484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321583", "EXTRACTSCAN": "44", "SCANS": "44", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0905000000-2689f8d9c99a0834dbbd"}, "peaks": [[79.980904, 15.0], [101.039703, 67.0], [119.050301, 999.0], [128.991699, 23.0], [153.022003, 15.0], [171.997299, 423.0], [208.007507, 28.0], [238.066605, 46.0], [302.029785, 27.0], [328.192505, 26.0], [338.006409, 880.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU073352 CP-401387|4-cyano-4-(1-cyclohexyl-3-ethylindazol-6-yl)cyclohexane-1-carboxylic acid (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_506:scan:8418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321584", "EXTRACTSCAN": "45", "SCANS": "45", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-dd54bd82f8092a117360"}, "peaks": [[80.0504, 12.0], [96.960098, 30.0], [199.124207, 34.0], [251.142807, 11.0], [252.150803, 58.0], [334.229187, 305.0], [378.219086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xanthosine; LC-tDDA; CE10 (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2F:scan:869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321585", "EXTRACTSCAN": "46", "SCANS": "46", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0940000000-5567bd32152517a5f77a"}, "peaks": [[61.253201, 13.0], [63.828499, 12.0], [64.440002, 12.0], [65.060501, 13.0], [65.527802, 12.0], [76.638802, 12.0], [81.326599, 12.0], [83.751099, 13.0], [92.332001, 11.0], [92.9702, 11.0], [101.065697, 13.0], [108.019798, 25.0], [115.276497, 14.0], [151.025803, 999.0], [151.032196, 18.0], [169.113907, 12.0], [173.453903, 26.0], [173.462204, 53.0], [229.048996, 14.0], [283.068115, 514.0], [305.049591, 36.0], [305.309296, 14.0], [341.026886, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xanthosine; LC-tDDA; CE10 (delta mass: 73.933 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2F:scan:877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321586", "EXTRACTSCAN": "47", "SCANS": "47", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0930000000-c57f6dac185944175559"}, "peaks": [[58.720501, 15.0], [61.931301, 12.0], [64.171799, 13.0], [68.317902, 12.0], [72.357697, 12.0], [86.728302, 13.0], [91.315903, 13.0], [94.490898, 13.0], [108.019798, 32.0], [140.402802, 14.0], [141.045197, 12.0], [141.0513, 13.0], [147.525894, 12.0], [151.025803, 999.0], [151.032394, 24.0], [151.443497, 12.0], [155.571594, 13.0], [167.210495, 14.0], [167.910507, 13.0], [170.067001, 13.0], [173.462799, 98.0], [176.675003, 13.0], [199.926895, 12.0], [214.004807, 13.0], [283.068115, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 84.0215 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_8_HILICneg:scan:14016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321587", "EXTRACTSCAN": "48", "SCANS": "48", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9840000000-ff47e75bcc824fdc8b41"}, "peaks": [[59.014198, 999.0], [71.014099, 532.0], [73.029701, 489.0], [85.029099, 381.0], [89.024696, 692.0], [101.025002, 559.0], [113.024696, 435.0], [119.035301, 435.0], [128.764999, 341.0], [135.383698, 319.0], [161.047104, 425.0], [162.050201, 285.0], [221.067505, 638.0], [222.069901, 681.0], [268.491699, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Resveratrol (delta mass: 204.0637 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:7137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321588", "EXTRACTSCAN": "49", "SCANS": "49", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290000000-b3dc8073fb4bb0b91e50"}, "peaks": [[143.049301, 81.0], [157.064804, 17.0], [159.080597, 30.0], [181.065704, 15.0], [182.0728, 15.0], [183.080902, 34.0], [185.060104, 148.0], [186.063797, 21.0], [227.071106, 999.0], [228.074493, 165.0], [233.082397, 19.0], [251.071793, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Tryptophan CollisionEnergy:102040 (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321589", "EXTRACTSCAN": "50", "SCANS": "50", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-4970000000-3de5da2d28a5bdcbc974"}, "peaks": [[57.4874, 15.0], [59.012299, 20.0], [71.057602, 17.0], [72.007698, 223.0], [74.0233, 213.0], [75.151001, 18.0], [75.181099, 18.0], [87.056702, 16.0], [87.678596, 16.0], [97.2062, 16.0], [116.049301, 667.0], [121.838898, 20.0], [130.065094, 31.0], [142.065201, 176.0], [147.287704, 20.0], [159.091507, 201.0], [161.046494, 18.0], [186.055099, 43.0], [203.081894, 999.0], [218.847794, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid - 40.0 eV (delta mass: 128.1203 Da; putative annotation: N/A; putative formula: C8H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E4_11:scan:2052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321590", "EXTRACTSCAN": "51", "SCANS": "51", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0901000000-9864c2014ffc4021a359"}, "peaks": [[57.033901, 30.0], [95.050102, 12.0], [97.065697, 94.0], [113.097198, 15.0], [123.081596, 51.0], [125.097099, 999.0], [143.107697, 28.0], [169.086899, 21.0], [187.097504, 630.0], [315.217712, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 176.0312 Da; putative annotation: N/A; putative formula: C10H10O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH4-0803-NEG:scan:765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321591", "EXTRACTSCAN": "52", "SCANS": "52", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-535ce57d9b81eade27f2"}, "peaks": [[59.0149, 20.0], [75.009804, 42.0], [99.009102, 26.0], [115.003098, 100.0], [129.022293, 60.0], [159.029907, 28.0], [175.026398, 305.0], [177.041595, 80.0], [195.052399, 999.0], [195.074799, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_33_HILICneg:scan:7034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321592", "EXTRACTSCAN": "53", "SCANS": "53", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0980000000-b9138f60daaa8be9b5cf"}, "peaks": [[45.159801, 21.0], [75.6661, 20.0], [135.031601, 923.0], [135.048798, 46.0], [136.035095, 27.0], [137.038406, 23.0], [148.325806, 25.0], [178.864899, 26.0], [267.074188, 999.0], [269.077606, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 46.0259 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Final:scan:10926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321593", "EXTRACTSCAN": "54", "SCANS": "54", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005i-9424000000-6d3e09a26f049bf19f91"}, "peaks": [[51.467999, 15.0], [51.914299, 16.0], [52.561699, 19.0], [55.8601, 20.0], [56.0611, 19.0], [57.494099, 24.0], [59.013302, 130.0], [61.824902, 24.0], [61.987701, 21.0], [63.325699, 24.0], [71.013298, 75.0], [81.733398, 23.0], [83.050003, 999.0], [84.053398, 39.0], [84.936401, 24.0], [85.029198, 38.0], [89.024101, 139.0], [93.0345, 497.0], [95.050102, 34.0], [101.024399, 86.0], [102.956802, 31.0], [113.024399, 39.0], [119.035202, 55.0], [122.976501, 22.0], [131.126801, 22.0], [137.2789, 25.0], [149.133408, 37.0], [161.060806, 28.0], [171.103195, 28.0], [174.9561, 70.0], [181.352097, 25.0], [189.092102, 591.0], [190.095596, 90.0], [193.123505, 43.0], [201.091995, 36.0], [209.118301, 24.0], [221.1185, 329.0], [222.122299, 47.0], [233.1185, 55.0], [233.688705, 24.0], [295.134491, 56.0], [296.138611, 25.0], [312.115692, 28.0], [327.160095, 776.0], [328.163086, 231.0], [358.196899, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoquercitin (delta mass: 510.2113 Da; putative annotation: N/A; putative formula: C36H31OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "973.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321594", "EXTRACTSCAN": "55", "SCANS": "55", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0107900000-33a5e5d4ec6a8549dcc8"}, "peaks": [[151.002899, 25.0], [173.527603, 18.0], [173.546005, 153.0], [178.997803, 21.0], [255.029404, 28.0], [271.024292, 44.0], [300.026886, 591.0], [301.03421, 371.0], [302.037109, 16.0], [463.087006, 999.0], [464.09079, 67.0], [481.227814, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric Acid - 40.0 eV (delta mass: 168.0289 Da; putative annotation: N/A; putative formula: C5H4N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:4770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321595", "EXTRACTSCAN": "56", "SCANS": "56", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-3bd33bc5a789d1a55477"}, "peaks": [[56.994499, 41.0], [56.9949, 69.0], [56.9953, 87.0], [56.995701, 65.0], [56.996101, 37.0], [59.984001, 38.0], [59.984501, 62.0], [59.984901, 69.0], [59.985401, 47.0], [59.985802, 24.0], [69.007599, 24.0], [69.008102, 53.0], [69.008698, 83.0], [69.009201, 87.0], [69.009804, 57.0], [69.0103, 28.0], [96.017799, 25.0], [96.0186, 65.0], [96.019501, 108.0], [96.020401, 128.0], [96.021301, 92.0], [96.022202, 50.0], [97.004097, 22.0], [124.011002, 41.0], [124.012299, 133.0], [124.013603, 243.0], [124.0149, 341.0], [124.016197, 291.0], [124.017502, 176.0], [124.018799, 69.0], [142.025208, 21.0], [167.009506, 23.0], [167.011505, 25.0], [167.013596, 70.0], [167.015594, 251.0], [167.0177, 570.0], [167.019699, 917.0], [167.021698, 999.0], [167.023804, 678.0], [167.025803, 351.0], [167.027893, 103.0], [167.029907, 31.0], [167.031998, 20.0], [188.936096, 37.0], [188.938599, 54.0], [188.940994, 47.0], [188.943497, 29.0], [206.946701, 21.0], [206.9496, 29.0], [206.952393, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 342.1165 Da; putative annotation: N/A; putative formula: C15H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:1471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321596", "EXTRACTSCAN": "57", "SCANS": "57", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-87744b252baaecec929e"}, "peaks": [[75.007698, 73.0], [99.007698, 11.0], [129.018402, 35.0], [147.029007, 24.0], [165.039597, 999.0], [195.050201, 14.0], [215.758301, 27.0], [303.501495, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 196.0205 Da; putative annotation: N/A; putative formula: C2N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF78_NEG:scan:3910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321597", "EXTRACTSCAN": "58", "SCANS": "58", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-a9fba3b41c65cfaf1746"}, "peaks": [[75.008301, 57.0], [85.028999, 12.0], [87.008301, 26.0], [99.008202, 50.0], [129.018707, 162.0], [159.029205, 13.0], [177.039703, 21.0], [195.050201, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run713:scan:4170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321598", "EXTRACTSCAN": "59", "SCANS": "59", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3940000000-280a5275093507b8c1d4"}, "peaks": [[55.935001, 67.0], [59.013, 181.0], [63.974998, 72.0], [68.739304, 66.0], [71.013397, 215.0], [76.483398, 71.0], [82.148499, 75.0], [89.024101, 269.0], [101.024597, 291.0], [109.947502, 76.0], [118.886497, 83.0], [121.811501, 77.0], [125.444801, 96.0], [129.055893, 652.0], [144.4021, 76.0], [151.061203, 999.0], [168.006302, 235.0], [193.072693, 160.0], [211.025497, 521.0], [211.082596, 913.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5'-Methylthioinosine (delta mass: 108.053 Da; putative annotation: N/A; putative formula: C3H4N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:8440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321599", "EXTRACTSCAN": "60", "SCANS": "60", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0190000000-1728305c64449b8fc7d6"}, "peaks": [[148.747696, 10.0], [153.018097, 130.0], [173.530899, 21.0], [173.548401, 61.0], [177.018204, 30.0], [195.065002, 16.0], [197.058899, 18.0], [209.081802, 11.0], [242.057098, 36.0], [243.064804, 820.0], [243.087494, 13.0], [243.094696, 16.0], [244.068497, 48.0], [285.0755, 29.0], [297.060089, 999.0], [298.06369, 48.0], [329.058289, 18.0], [359.207611, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 36.0384 Da; putative annotation: N/A; putative formula: C4H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:KB-1:scan:2736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321600", "EXTRACTSCAN": "61", "SCANS": "61", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0930000000-67db2601a9a6851f475f"}, "peaks": [[72.0093, 43.0], [73.012497, 12.0], [74.024803, 30.0], [116.050598, 77.0], [117.053902, 120.0], [130.087402, 55.0], [143.069504, 31.0], [146.046005, 94.0], [146.065002, 12.0], [150.056198, 58.0], [158.126602, 18.0], [159.092697, 12.0], [160.095993, 71.0], [161.894196, 23.0], [166.051193, 33.0], [168.066605, 999.0], [172.040298, 23.0], [187.059601, 15.0], [203.940994, 24.0], [204.030197, 18.0], [204.066193, 17.0], [204.079498, 24.0], [204.0858, 555.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_B5_n:scan:19", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321601", "EXTRACTSCAN": "62", "SCANS": "62", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9304000000-fd4dc8d23fa4e6c68cb9"}, "peaks": [[78.957802, 999.0], [96.676003, 10.0], [96.965302, 17.0], [96.968399, 315.0], [134.046295, 310.0], [138.979294, 33.0], [146.945694, 11.0], [150.979507, 54.0], [154.203796, 10.0], [162.666504, 10.0], [190.959595, 11.0], [192.990402, 40.0], [211.001297, 121.0], [278.915192, 21.0], [346.056702, 580.0], [368.039093, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 78.0352 Da; putative annotation: N/A; putative formula: C3H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-root-S1_Run1057:scan:4965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321602", "EXTRACTSCAN": "63", "SCANS": "63", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-52db8d2bb034459aed8b"}, "peaks": [[59.013199, 24.0], [71.013298, 35.0], [73.028999, 10.0], [77.028099, 137.0], [85.0289, 15.0], [89.024101, 59.0], [92.6689, 10.0], [101.024498, 56.0], [113.0243, 12.0], [119.035004, 15.0], [163.061005, 30.0], [177.046204, 15.0], [181.071701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE (delta mass: 3.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "135.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S020:scan:10497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321603", "EXTRACTSCAN": "64", "SCANS": "64", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-5a003c95535f7bbb5659"}, "peaks": [[104.053101, 133.0], [131.038803, 149.0], [132.046097, 999.0], [132.062103, 252.0], [133.051804, 150.0], [135.057297, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 166.0745 Da; putative annotation: N/A; putative formula: C8H10N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S1_W1:scan:387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321604", "EXTRACTSCAN": "65", "SCANS": "65", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3920000000-50f6713fe8da3a4b67a9"}, "peaks": [[59.014198, 83.0], [61.989101, 490.0], [70.029297, 72.0], [71.050003, 55.0], [75.004898, 37.0], [112.026703, 69.0], [113.022697, 138.0], [115.004097, 46.0], [125.036003, 48.0], [127.037201, 24.0], [131.047897, 50.0], [151.049805, 372.0], [157.106903, 41.0], [168.052399, 28.0], [169.061203, 999.0], [169.098404, 338.0], [275.102509, 538.0], [335.105286, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-methionine (delta mass: 191.0641 Da; putative annotation: N/A; putative formula: C6H14N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-1_neg:scan:1624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321605", "EXTRACTSCAN": "66", "SCANS": "66", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-f1a90dff0a54806af2c5"}, "peaks": [[84.045601, 45.0], [98.060402, 39.0], [112.041901, 36.0], [128.031998, 18.0], [138.052597, 12.0], [142.052307, 283.0], [144.102707, 20.0], [148.044296, 347.0], [150.0439, 29.0], [166.065002, 10.0], [167.062302, 17.0], [171.078506, 10.0], [171.093307, 10.0], [180.078796, 21.0], [183.093903, 19.0], [188.092194, 100.0], [189.098801, 11.0], [189.449295, 33.0], [190.054596, 999.0], [190.097305, 40.0], [191.057999, 29.0], [192.049698, 27.0], [192.060898, 40.0], [195.092697, 15.0], [199.069305, 15.0], [209.131104, 11.0], [215.082108, 44.0], [237.108398, 24.0], [273.125, 13.0], [327.156891, 14.0], [335.117004, 65.0], [337.100494, 14.0], [345.1521, 19.0], [381.107788, 15.0], [381.143005, 20.0], [381.205902, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 60.4611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321606", "EXTRACTSCAN": "67", "SCANS": "67", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2509000000-0bea9c774368dab5050a"}, "peaks": [[59.012402, 75.0], [66.204201, 13.0], [71.012299, 54.0], [87.0075, 12.0], [89.022903, 198.0], [101.023102, 57.0], [113.023399, 49.0], [119.0336, 107.0], [131.0336, 21.0], [143.034103, 45.0], [149.044495, 19.0], [161.044907, 69.0], [179.055695, 298.0], [341.108307, 999.0], [342.111511, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TES (delta mass: 125.0145 Da; putative annotation: N/A; putative formula: C4H4N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321607", "EXTRACTSCAN": "68", "SCANS": "68", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190000000-fcf64181184da3e88795"}, "peaks": [[79.955704, 28.0], [80.963501, 17.0], [122.973999, 14.0], [124.005997, 132.0], [136.006302, 10.0], [150.022003, 17.0], [180.032394, 48.0], [210.043396, 11.0], [228.054306, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE (delta mass: 234.0352 Da; putative annotation: N/A; putative formula: C6H13N4P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-07-ESIneg_01_30830:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321608", "EXTRACTSCAN": "69", "SCANS": "69", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-4abcf47bd1adeed2885c"}, "peaks": [[89.0261, 169.0], [99.006897, 122.0], [104.051598, 175.0], [131.036606, 106.0], [132.0298, 76.0], [132.046204, 999.0], [144.5233, 139.0], [162.048401, 155.0], [163.758896, 109.0], [191.435303, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 484.3186 Da; putative annotation: N/A; putative formula: C30H44O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A11_Peach_Peach1:scan:3346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321609", "EXTRACTSCAN": "70", "SCANS": "70", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-5ec6f047ed1167591615"}, "peaks": [[57.033798, 47.0], [59.0131, 22.0], [83.050003, 23.0], [97.065804, 145.0], [99.008301, 19.0], [100.960701, 24.0], [111.081596, 52.0], [112.985802, 28.0], [115.076202, 19.0], [123.082199, 73.0], [125.097099, 999.0], [171.103394, 20.0], [187.097397, 470.0], [189.129105, 11.0], [261.136108, 11.0], [627.418213, 29.0], [635.394226, 24.0], [653.406616, 29.0], [671.416809, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AU240857 Lauric isopropanolamide|Dodecanamide, N-(2-hydroxypropyl)-|N-(2-hydroxypropyl)dodecanamide (delta mass: 20.0059 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_C10_348:scan:2421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321610", "EXTRACTSCAN": "71", "SCANS": "71", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-b4ef01875e57e13462c4"}, "peaks": [[72.044899, 14.0], [79.957001, 11.0], [181.159805, 10.0], [183.175598, 11.0], [198.186096, 54.0], [212.201797, 108.0], [238.217499, 76.0], [240.196899, 77.0], [254.212494, 152.0], [256.228088, 999.0], [276.171295, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of thymidine CollisionEnergy:102040 (delta mass: 46.0047 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Ar.el._1-A,7_01_16811:scan:268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321611", "EXTRACTSCAN": "72", "SCANS": "72", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-e13e1ee7ef316e2022b0"}, "peaks": [[57.8801, 15.0], [72.452103, 20.0], [77.742798, 22.0], [88.087196, 23.0], [88.729202, 15.0], [89.2575, 14.0], [103.943901, 20.0], [116.0923, 22.0], [123.041397, 20.0], [125.038696, 83.0], [126.035698, 17.0], [130.1064, 31.0], [137.294006, 17.0], [143.117996, 31.0], [149.609497, 20.0], [151.049301, 123.0], [154.122498, 20.0], [155.828903, 21.0], [157.472702, 18.0], [169.358505, 14.0], [181.136795, 19.0], [188.099197, 27.0], [189.953796, 19.0], [192.438797, 14.0], [193.940002, 17.0], [195.329498, 28.0], [198.080994, 22.0], [199.026093, 23.0], [200.096802, 20.0], [200.1772, 24.0], [202.301193, 17.0], [207.020203, 23.0], [210.096207, 14.0], [215.104706, 25.0], [224.479706, 15.0], [224.758698, 23.0], [225.774399, 16.0], [229.076294, 20.0], [232.312805, 16.0], [240.394699, 28.0], [240.462906, 25.0], [241.082306, 999.0], [242.085693, 144.0], [243.139008, 22.0], [243.192505, 19.0], [243.997894, 20.0], [246.306702, 15.0], [250.943802, 18.0], [258.140808, 17.0], [287.091492, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 418.1079 Da; putative annotation: N/A; putative formula: C26H10N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "630.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321612", "EXTRACTSCAN": "73", "SCANS": "73", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6190000000-f08e7f3ba078c22bdbec"}, "peaks": [[79.956802, 477.0], [80.9646, 360.0], [81.952599, 25.0], [82.960503, 21.0], [92.050102, 21.0], [132.045395, 137.0], [133.048798, 16.0], [137.060806, 16.0], [181.050705, 47.0], [212.002304, 999.0], [213.005402, 133.0], [213.996994, 51.0], [261.007294, 58.0], [291.959412, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP031712 Guanosine (delta mass: 566.1859 Da; putative annotation: N/A; putative formula: C34H31O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:1680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321613", "EXTRACTSCAN": "74", "SCANS": "74", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0930000000-470e19bfd284aed383cc"}, "peaks": [[65.313301, 15.0], [76.747902, 16.0], [81.983803, 16.0], [84.777702, 18.0], [91.868301, 32.0], [126.030899, 33.0], [133.015594, 216.0], [150.042206, 999.0], [151.0457, 32.0], [165.884506, 16.0], [226.037704, 22.0], [282.085114, 479.0], [283.089111, 25.0], [297.792297, 23.0], [565.175171, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(1H-Indol-3-yl)-4-oxobutanoic acid (delta mass: 90.033 Da; putative annotation: N/A; putative formula: C4H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_II_MSMS:scan:4303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321614", "EXTRACTSCAN": "75", "SCANS": "75", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1290000000-ac319a72e5567d2577d7"}, "peaks": [[59.013302, 36.0], [74.0065, 13.0], [76.125603, 19.0], [89.024101, 20.0], [99.008797, 26.0], [100.988098, 13.0], [116.051102, 32.0], [127.004204, 11.0], [136.007996, 17.0], [156.046295, 182.0], [216.067596, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Harmane (delta mass: 43.9669 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:3435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321615", "EXTRACTSCAN": "76", "SCANS": "76", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-a0b9b2f728361d5d9512"}, "peaks": [[59.009602, 72.0], [61.986, 47.0], [84.9757, 17.0], [92.991699, 17.0], [96.953796, 133.0], [99.002899, 26.0], [109.034897, 17.0], [118.032997, 17.0], [118.989304, 78.0], [137.031998, 17.0], [140.050903, 17.0], [145.0849, 17.0], [149.007904, 34.0], [153.049393, 17.0], [165.0392, 34.0], [166.050003, 17.0], [180.066803, 81.0], [181.073395, 999.0], [182.052399, 17.0], [225.072998, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU111853 Theophylline|1,3-dimethyl-7H-purine-2,6-dione (delta mass: 202.0466 Da; putative annotation: N/A; putative formula: C12H12O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:2511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321616", "EXTRACTSCAN": "77", "SCANS": "77", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0900000000-845a4b1370d1500aab9b"}, "peaks": [[94.0411, 37.0], [122.035896, 229.0], [135.007507, 20.0], [140.0466, 34.0], [164.033905, 605.0], [179.057404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Warfarin (delta mass: 330.0892 Da; putative annotation: N/A; putative formula: C21H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_504:scan:7629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321617", "EXTRACTSCAN": "78", "SCANS": "78", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1839000000-61852db05f9efbb361b7"}, "peaks": [[57.034, 81.0], [59.539398, 11.0], [71.530602, 10.0], [75.086304, 10.0], [81.875603, 11.0], [94.819901, 12.0], [100.936203, 11.0], [102.554802, 11.0], [131.230896, 11.0], [141.654099, 12.0], [161.024597, 883.0], [162.456802, 11.0], [223.077499, 24.0], [239.018707, 12.0], [250.063599, 350.0], [307.0979, 999.0], [557.372986, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrocidine B (delta mass: 35.9754 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:19864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321618", "EXTRACTSCAN": "79", "SCANS": "79", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0002920000-cd89862a428f4859e375"}, "peaks": [[171.100998, 13.0], [189.058304, 15.0], [391.246613, 97.0], [392.240814, 200.0], [393.230103, 38.0], [445.284607, 56.0], [445.301605, 23.0], [488.284485, 999.0], [489.291504, 133.0], [506.334991, 16.0], [524.232788, 22.0], [524.262695, 91.0], [524.288025, 17.0], [524.341614, 91.0], [524.370483, 41.0], [524.412903, 96.0], [524.480225, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3,5-Trichlorophenol (delta mass: 208.9281 Da; putative annotation: N/A; putative formula: C4H3NO3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.846000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE30:scan:5431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321619", "EXTRACTSCAN": "80", "SCANS": "80", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kg-0903000000-3826456a78514f68d2c9"}, "peaks": [[79.891197, 12.0], [149.040298, 12.0], [156.958099, 11.0], [194.917603, 999.0], [195.920898, 841.0], [196.913895, 15.0], [208.160599, 17.0], [208.171799, 28.0], [280.192108, 10.0], [303.89801, 97.0], [331.89151, 28.0], [367.86911, 671.0], [378.466888, 10.0], [397.223785, 10.0], [403.846893, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic acid_HCD100_170918 (delta mass: 302.0063 Da; putative annotation: N/A; putative formula: C14H6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321620", "EXTRACTSCAN": "81", "SCANS": "81", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019000000-326ec3a000060f46aa89"}, "peaks": [[173.024399, 10.0], [185.024399, 19.0], [201.019394, 16.0], [229.014297, 35.0], [245.009201, 12.0], [257.009186, 23.0], [283.996399, 29.0], [299.991486, 25.0], [300.998688, 999.0], [301.015289, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 204.0645 Da; putative annotation: Acetic acid, 2,2'-[oxybis(2,1-ethanediyloxy)]bis-; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_14_HILICneg:scan:14276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321621", "EXTRACTSCAN": "82", "SCANS": "82", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9520000000-5cf7bb9f3e55767dd26e"}, "peaks": [[59.014099, 999.0], [67.268097, 223.0], [71.014099, 427.0], [89.024902, 541.0], [91.279503, 228.0], [99.489304, 208.0], [101.024597, 577.0], [119.035599, 372.0], [161.046402, 310.0], [163.052704, 265.0], [221.068695, 508.0], [223.070801, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of harman (delta mass: 78.9461 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321622", "EXTRACTSCAN": "83", "SCANS": "83", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-445d0ec3c65a50893873"}, "peaks": [[79.957199, 126.0], [80.964996, 12.0], [92.063301, 20.0], [165.043198, 52.0], [166.026901, 78.0], [166.046402, 184.0], [180.066605, 92.0], [181.036499, 20.0], [181.050995, 671.0], [181.070206, 999.0], [181.086502, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 360.0857 Da; putative annotation: N/A; putative formula: C19H12N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321623", "EXTRACTSCAN": "84", "SCANS": "84", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0918000000-0399401bc71db007fa9d"}, "peaks": [[96.998703, 33.0], [126.382103, 18.0], [127.32, 19.0], [135.044205, 61.0], [137.023697, 20.0], [152.880402, 19.0], [155.033798, 28.0], [173.044907, 544.0], [179.034393, 366.0], [191.055695, 313.0], [233.747803, 15.0], [242.057999, 25.0], [269.081512, 17.0], [271.0979, 140.0], [353.088196, 999.0], [359.078186, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 25.9788 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_2RF14647_NEG:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321624", "EXTRACTSCAN": "85", "SCANS": "85", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-904b84c38142965519f6"}, "peaks": [[128.049393, 148.0], [144.044403, 39.0], [172.039597, 446.0], [190.050293, 999.0], [215.993195, 64.0], [216.012604, 32.0], [216.029907, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 102.0319 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_26_HILICneg:scan:14042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321625", "EXTRACTSCAN": "86", "SCANS": "86", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-9313000000-b8042a6346c317745515"}, "peaks": [[43.828602, 162.0], [47.6269, 161.0], [53.231098, 164.0], [59.013901, 852.0], [71.014397, 392.0], [81.162697, 192.0], [86.535004, 158.0], [89.024902, 498.0], [101.024902, 501.0], [113.812302, 165.0], [141.085999, 198.0], [179.055893, 256.0], [221.066498, 307.0], [383.122009, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 37.9747 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL45:scan:1746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321626", "EXTRACTSCAN": "87", "SCANS": "87", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0960000000-92b65cb00dbad3b5f80c"}, "peaks": [[92.025398, 22.0], [108.020798, 32.0], [135.031296, 999.0], [136.036804, 10.0], [137.033401, 20.0], [267.073792, 776.0], [269.077789, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 35.9776 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S2_W1:scan:1725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321627", "EXTRACTSCAN": "88", "SCANS": "88", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0960000000-7480e74573dd742da7be"}, "peaks": [[92.025299, 21.0], [108.019997, 22.0], [135.031693, 999.0], [177.045395, 11.0], [267.074402, 743.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCRIS 2382 CollisionEnergy:102040 (delta mass: 920.9969 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1323.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8268:scan:489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321628", "EXTRACTSCAN": "89", "SCANS": "89", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0125900000-5c4eb8459368e04b91d4"}, "peaks": [[147.043396, 14.0], [164.070297, 13.0], [166.990005, 168.0], [167.0298, 15.0], [209.994293, 12.0], [211.0159, 232.0], [212.021896, 15.0], [231.051407, 17.0], [239.009399, 23.0], [249.021103, 15.0], [254.026199, 40.0], [255.026093, 10.0], [314.058899, 70.0], [322.103699, 18.0], [323.109711, 12.0], [340.069794, 14.0], [358.086487, 641.0], [359.089111, 48.0], [360.082214, 27.0], [402.074707, 999.0], [403.077209, 141.0], [404.073395, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 342.1165 Da; putative annotation: N/A; putative formula: C15H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321629", "EXTRACTSCAN": "90", "SCANS": "90", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9404000000-edecb15f03887b42fa0f"}, "peaks": [[58.0061, 21.0], [59.013901, 629.0], [68.890404, 202.0], [68.8937, 41.0], [71.013901, 446.0], [72.993202, 53.0], [73.029404, 34.0], [83.013802, 24.0], [84.803299, 16.0], [85.029503, 76.0], [89.024399, 580.0], [95.013802, 40.0], [101.024399, 250.0], [107.507698, 17.0], [113.024399, 201.0], [118.956299, 16.0], [119.035202, 176.0], [131.034805, 23.0], [143.035202, 42.0], [160.329498, 20.0], [161.045303, 128.0], [179.056107, 246.0], [197.007904, 21.0], [221.066406, 29.0], [274.808807, 21.0], [288.946014, 23.0], [341.108307, 999.0], [342.110901, 102.0], [343.117493, 22.0], [350.860596, 25.0], [463.249603, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of naringenin CollisionEnergy:102040 (delta mass: 204.0635 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:3523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321630", "EXTRACTSCAN": "91", "SCANS": "91", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0790000000-32b2aa2f03bced1c4b5a"}, "peaks": [[83.014198, 22.0], [93.035301, 67.0], [107.014999, 93.0], [119.051003, 198.0], [125.0252, 11.0], [151.003006, 421.0], [164.010101, 11.0], [165.017807, 20.0], [169.012894, 32.0], [177.017303, 74.0], [269.044312, 11.0], [270.046112, 11.0], [271.061493, 999.0], [475.124298, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 132.0935 Da; putative annotation: N/A; putative formula: C10H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:3892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321631", "EXTRACTSCAN": "92", "SCANS": "92", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avs-9601000000-d6c549d2c5d10707213d"}, "peaks": [[59.012501, 999.0], [64.501602, 49.0], [65.300102, 52.0], [69.123199, 399.0], [71.012398, 662.0], [72.991699, 63.0], [73.028, 104.0], [83.012604, 58.0], [85.028198, 196.0], [87.007599, 65.0], [89.023003, 480.0], [96.777802, 148.0], [101.022903, 485.0], [113.022903, 167.0], [119.033302, 286.0], [125.023102, 252.0], [141.662003, 57.0], [143.033493, 139.0], [145.027893, 58.0], [148.3349, 49.0], [149.095703, 572.0], [161.044693, 131.0], [177.054703, 59.0], [179.054703, 73.0], [212.157196, 56.0], [221.065796, 144.0], [263.077087, 82.0], [311.149414, 122.0], [313.349915, 49.0], [323.097809, 163.0], [343.904694, 57.0], [376.116699, 57.0], [423.933807, 49.0], [473.164703, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:5346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321632", "EXTRACTSCAN": "93", "SCANS": "93", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-9270000000-375c6f728fb73a9996e3"}, "peaks": [[61.9883, 21.0], [63.5028, 16.0], [66.487999, 17.0], [73.8815, 16.0], [79.957001, 597.0], [80.964897, 487.0], [100.9338, 21.0], [120.9459, 17.0], [132.045502, 244.0], [146.960693, 36.0], [169.315506, 16.0], [174.956299, 18.0], [178.283401, 18.0], [212.002808, 999.0], [275.664795, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucobrassicin (delta mass: 386.1246 Da; putative annotation: N/A; putative formula: C14H26O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_10_st2a_Amb_0h_5ul_ddms2:scan:2747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321633", "EXTRACTSCAN": "94", "SCANS": "94", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000100000-eadd993587209f23f423"}, "peaks": [[59.012901, 12.0], [62.2743, 10.0], [71.012901, 12.0], [74.990097, 282.0], [79.956497, 163.0], [80.964203, 19.0], [85.028503, 14.0], [95.951401, 659.0], [96.959198, 999.0], [163.941605, 11.0], [195.032898, 12.0], [205.043793, 20.0], [259.013214, 25.0], [274.98999, 17.0], [384.246002, 10.0], [447.053894, 259.0], [475.930908, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 504.1686 Da; putative annotation: N/A; putative formula: C31H24N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321634", "EXTRACTSCAN": "95", "SCANS": "95", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-49a791edd67cb93a692d"}, "peaks": [[71.013298, 13.0], [85.029198, 91.0], [87.0084, 26.0], [93.034401, 40.0], [111.045197, 15.0], [127.040001, 33.0], [171.029907, 11.0], [173.045502, 17.0], [191.056, 999.0], [353.109192, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 172.0176 Da; putative annotation: N/A; putative formula: C3H4N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321635", "EXTRACTSCAN": "96", "SCANS": "96", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-2be91390f4af817eeca0"}, "peaks": [[78.957199, 22.0], [96.966202, 11.0], [211.000595, 25.0], [346.056488, 999.0], [346.085907, 23.0], [518.086975, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PLATYPHYLLENONE (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:11207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321636", "EXTRACTSCAN": "97", "SCANS": "97", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-6920000000-d72dc37c80d279610c45"}, "peaks": [[83.049797, 714.0], [84.053101, 42.0], [93.034203, 26.0], [95.049896, 10.0], [109.029297, 17.0], [189.091904, 999.0], [190.095306, 149.0], [209.118195, 11.0], [295.133789, 256.0], [296.137085, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acerogenin G (delta mass: 44.0474 Da; putative annotation: N/A; putative formula: H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:11410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321637", "EXTRACTSCAN": "98", "SCANS": "98", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4961000000-be497ad9129cab1841a6"}, "peaks": [[50.4021, 54.0], [50.404598, 48.0], [52.209202, 57.0], [57.534801, 71.0], [59.0131, 107.0], [67.083801, 60.0], [70.009201, 62.0], [71.049301, 58.0], [71.123001, 64.0], [79.791702, 65.0], [83.049698, 278.0], [88.769501, 64.0], [93.034203, 183.0], [111.081398, 125.0], [112.282799, 67.0], [115.3284, 59.0], [122.158096, 78.0], [125.097, 104.0], [163.039001, 93.0], [171.102493, 350.0], [173.827301, 68.0], [189.092194, 231.0], [191.107697, 999.0], [201.113495, 81.0], [203.107895, 114.0], [211.134293, 98.0], [213.149094, 74.0], [225.150406, 92.0], [227.130798, 87.0], [233.116104, 254.0], [275.050415, 82.0], [297.149689, 756.0], [341.138397, 125.0], [341.196014, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 173.9648 Da; putative annotation: N/A; putative formula: CH2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_C:scan:2616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321638", "EXTRACTSCAN": "99", "SCANS": "99", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0609000000-1835b95f9d52bbc6b320"}, "peaks": [[59.012199, 20.0], [78.957603, 93.0], [116.927299, 10.0], [119.0158, 51.0], [134.046097, 661.0], [192.988495, 17.0], [319.180511, 10.0], [328.045807, 999.0], [329.047302, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cianidanol CollisionEnergy:102040 (delta mass: 402.153 Da; putative annotation: N/A; putative formula: C21H27N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321639", "EXTRACTSCAN": "100", "SCANS": "100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0390000000-432398c1ce1311cef69b"}, "peaks": [[97.028603, 18.0], [109.028603, 67.0], [123.044197, 29.0], [125.023399, 71.0], [137.023499, 43.0], [139.039093, 13.0], [149.023697, 14.0], [150.031204, 11.0], [151.038895, 34.0], [161.059799, 23.0], [164.0103, 13.0], [165.018295, 26.0], [167.033798, 19.0], [173.537201, 50.0], [175.039093, 11.0], [179.033905, 53.0], [187.038895, 20.0], [188.046799, 16.0], [202.062897, 13.0], [203.070297, 77.0], [205.049698, 70.0], [221.080994, 25.0], [227.070404, 15.0], [245.080704, 177.0], [247.059799, 12.0], [289.070587, 999.0], [289.101288, 15.0], [290.073914, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoquercitin (delta mass: 356.1114 Da; putative annotation: N/A; putative formula: C19H21N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "819.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321640", "EXTRACTSCAN": "101", "SCANS": "101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0108900000-d676add3a83f534ececc"}, "peaks": [[151.003098, 19.0], [173.535294, 92.0], [173.554504, 28.0], [178.998306, 18.0], [255.028, 20.0], [271.023987, 49.0], [277.218109, 10.0], [300.026886, 599.0], [301.03421, 349.0], [302.039093, 18.0], [316.021912, 66.0], [401.183807, 11.0], [463.087494, 999.0], [463.670197, 11.0], [464.090302, 84.0], [807.082825, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ascochlorin (delta mass: 102.066 Da; putative annotation: N/A; putative formula: CH6N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_RE4_01_2993:scan:520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321641", "EXTRACTSCAN": "102", "SCANS": "102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0010900000-74c799580ca84b013f9c"}, "peaks": [[101.058998, 23.0], [200.084793, 16.0], [209.006897, 22.0], [228.087204, 11.0], [237.056503, 12.0], [264.050415, 24.0], [265.070404, 26.0], [278.987488, 13.0], [290.273804, 12.0], [401.147888, 11.0], [403.170013, 999.0], [505.249908, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:1119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321642", "EXTRACTSCAN": "103", "SCANS": "103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-9380000000-92dd76e746923e754852"}, "peaks": [[51.595699, 46.0], [54.641499, 58.0], [59.493099, 45.0], [67.390198, 47.0], [79.955902, 461.0], [80.963699, 383.0], [104.901299, 59.0], [105.015602, 54.0], [132.044495, 134.0], [140.764603, 50.0], [145.3974, 66.0], [151.826508, 59.0], [212.001602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 315.1431 Da; putative annotation: N/A; putative formula: C13H21N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321643", "EXTRACTSCAN": "104", "SCANS": "104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0139000000-49454f1989cd00258a72"}, "peaks": [[115.003601, 106.0], [134.046799, 50.0], [206.068298, 332.0], [209.092407, 12.0], [250.057693, 46.0], [252.134705, 12.0], [266.089386, 24.0], [284.125, 28.0], [314.136108, 132.0], [382.100189, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 309.1062 Da; putative annotation: N/A; putative formula: C11H19NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321644", "EXTRACTSCAN": "105", "SCANS": "105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9302000000-51aef422aa5c2ba0d936"}, "peaks": [[87.008698, 999.0], [98.060898, 20.0], [100.040497, 14.0], [101.0242, 18.0], [119.035004, 85.0], [170.045807, 252.0], [220.082703, 27.0], [290.088501, 31.0], [308.098907, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 283.1169 Da; putative annotation: N/A; putative formula: C12H17N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:3469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321645", "EXTRACTSCAN": "106", "SCANS": "106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1239000000-5a09cab715a553faee75"}, "peaks": [[50.069901, 25.0], [52.3787, 23.0], [63.151798, 23.0], [66.140297, 22.0], [78.766701, 26.0], [84.343803, 27.0], [111.231499, 33.0], [115.003502, 107.0], [134.047302, 81.0], [156.740799, 28.0], [206.068405, 342.0], [250.057907, 58.0], [266.087585, 34.0], [312.610809, 37.0], [340.291687, 27.0], [382.100586, 999.0], [561.014099, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 260.0299 Da; putative annotation: N/A; putative formula: C6H13O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321646", "EXTRACTSCAN": "107", "SCANS": "107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-7190000000-89d183610f6fd1da32d2"}, "peaks": [[78.958, 129.0], [93.074303, 10.0], [96.968597, 689.0], [109.5625, 11.0], [138.979294, 42.0], [168.9897, 48.0], [199.000504, 92.0], [219.3246, 13.0], [221.578506, 10.0], [223.000107, 16.0], [259.021912, 999.0], [303.509186, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU067754 2,4,5-Trichlorophenol (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.905000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE75:scan:5165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321647", "EXTRACTSCAN": "108", "SCANS": "108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3920000000-6f4f5911093dde0793bc"}, "peaks": [[51.278, 66.0], [63.173901, 61.0], [68.253197, 77.0], [80.974602, 77.0], [81.489799, 69.0], [91.921204, 89.0], [92.160202, 70.0], [92.929001, 146.0], [101.341698, 63.0], [102.525497, 65.0], [116.858597, 66.0], [122.9646, 86.0], [126.863602, 71.0], [142.276703, 64.0], [158.940796, 999.0], [165.554901, 63.0], [177.563599, 69.0], [194.917404, 217.0], [210.003601, 197.0], [223.048798, 66.0], [223.509598, 78.0], [247.318207, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 228.1363 Da; putative annotation: N/A; putative formula: C12H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:3328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321648", "EXTRACTSCAN": "109", "SCANS": "109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-f9766e443b1c81af4bbc"}, "peaks": [[59.012299, 59.0], [71.012299, 66.0], [73.028, 16.0], [85.028, 18.0], [85.0644, 40.0], [89.022903, 74.0], [101.023003, 108.0], [113.023003, 11.0], [119.033798, 23.0], [131.070099, 730.0], [163.060104, 51.0], [181.070999, 999.0], [245.139297, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoquercitin (delta mass: 176.0474 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SIR24c:scan:6942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321649", "EXTRACTSCAN": "110", "SCANS": "110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0119200000-0e7b560d641fd30943b0"}, "peaks": [[51.455502, 12.0], [71.012299, 10.0], [92.189903, 20.0], [96.958298, 11.0], [151.002106, 80.0], [161.0233, 23.0], [175.0392, 12.0], [178.996994, 42.0], [193.050003, 10.0], [243.029099, 13.0], [255.029999, 76.0], [271.024811, 122.0], [272.032288, 20.0], [273.041199, 11.0], [299.019989, 14.0], [300.027313, 999.0], [301.035004, 444.0], [315.050995, 36.0], [323.076508, 12.0], [463.088715, 332.0], [477.104309, 15.0], [639.136475, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B5:scan:2902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321650", "EXTRACTSCAN": "111", "SCANS": "111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9300000000-a1dba28c2571a586d31f"}, "peaks": [[59.0131, 682.0], [69.488297, 150.0], [70.269203, 137.0], [71.013397, 747.0], [87.212799, 183.0], [89.024002, 999.0], [90.051003, 141.0], [90.995399, 152.0], [100.702003, 182.0], [101.024101, 229.0], [103.980301, 175.0], [107.020798, 148.0], [113.0243, 174.0], [127.554604, 158.0], [179.057007, 219.0], [208.126495, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic acid_HCD100_170918 (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.956000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:6278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321651", "EXTRACTSCAN": "112", "SCANS": "112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019000000-ef232f06b3e3da834abb"}, "peaks": [[111.008904, 12.0], [145.029404, 10.0], [173.024399, 17.0], [185.024506, 28.0], [201.019699, 28.0], [229.014008, 48.0], [245.009094, 20.0], [257.009308, 28.0], [283.996399, 39.0], [299.991486, 36.0], [300.998993, 999.0], [380.954803, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 556.1614 Da; putative annotation: N/A; putative formula: C46H20O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321652", "EXTRACTSCAN": "113", "SCANS": "113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900300000-864f5750ba592ad296ad"}, "peaks": [[59.012299, 13.0], [85.028099, 92.0], [87.007301, 17.0], [93.033302, 25.0], [127.038498, 20.0], [173.044601, 14.0], [191.055298, 999.0], [192.058899, 67.0], [405.101715, 386.0], [406.105896, 47.0], [476.424011, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-resveratrol - 40.0 eV (delta mass: 230.04 Da; putative annotation: N/A; putative formula: C5H6N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321653", "EXTRACTSCAN": "114", "SCANS": "114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0690000000-362a051df268f27fd3eb"}, "peaks": [[56.768398, 13.0], [115.055496, 21.0], [117.034698, 37.0], [119.050201, 24.0], [141.071198, 21.0], [143.050293, 326.0], [157.065796, 32.0], [159.081497, 44.0], [180.058701, 15.0], [181.066101, 41.0], [182.073502, 43.0], [183.045105, 16.0], [183.081696, 43.0], [185.060898, 232.0], [225.055893, 82.0], [227.071701, 999.0], [249.053696, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 5.4389 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S080:scan:11585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321654", "EXTRACTSCAN": "115", "SCANS": "115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-35489962b63edd00f3be"}, "peaks": [[108.019798, 184.0], [128.050903, 502.0], [130.063904, 708.0], [158.061996, 999.0], [159.061493, 112.0], [159.102493, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 60.5811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000789:scan:3033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321655", "EXTRACTSCAN": "116", "SCANS": "116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3609000000-ee15cc1367f1f96954c1"}, "peaks": [[59.012501, 88.0], [71.012398, 70.0], [87.007401, 13.0], [89.022903, 207.0], [101.023102, 67.0], [113.023499, 51.0], [119.0336, 118.0], [131.0336, 26.0], [143.034103, 47.0], [149.0448, 15.0], [161.044998, 70.0], [179.055801, 343.0], [180.058701, 17.0], [341.108398, 999.0], [342.111603, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 60.3311 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000800:scan:3158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321656", "EXTRACTSCAN": "117", "SCANS": "117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3509000000-a0c1fae05caa7cdcd2ce"}, "peaks": [[59.012501, 81.0], [65.9076, 11.0], [71.012398, 54.0], [87.0075, 12.0], [89.022903, 179.0], [101.023102, 50.0], [113.022797, 46.0], [119.0336, 100.0], [131.0336, 21.0], [143.034103, 50.0], [149.044601, 12.0], [161.044907, 54.0], [179.055695, 296.0], [341.108307, 999.0], [342.111298, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric Acid - 40.0 eV (delta mass: 380.0189 Da; putative annotation: N/A; putative formula: C21H8N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_28_T10_NEG:scan:4614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321657", "EXTRACTSCAN": "118", "SCANS": "118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-85e7cf7ce71866722fc6"}, "peaks": [[69.007599, 14.0], [69.008202, 41.0], [69.008698, 63.0], [69.0093, 64.0], [69.009804, 41.0], [69.010399, 18.0], [96.017899, 25.0], [96.018799, 61.0], [96.019699, 101.0], [96.020599, 113.0], [96.0215, 77.0], [96.0224, 38.0], [97.003304, 18.0], [97.004204, 20.0], [97.005096, 16.0], [124.011002, 39.0], [124.012299, 136.0], [124.013603, 252.0], [124.0149, 356.0], [124.016197, 307.0], [124.017502, 186.0], [124.018898, 74.0], [124.020203, 17.0], [142.023804, 13.0], [142.025406, 18.0], [142.026993, 17.0], [167.009598, 18.0], [167.011597, 21.0], [167.013702, 71.0], [167.015701, 267.0], [167.017807, 593.0], [167.019806, 945.0], [167.021896, 999.0], [167.023895, 665.0], [167.026001, 337.0], [167.028, 100.0], [167.029999, 35.0], [167.032104, 27.0], [167.034103, 18.0], [167.036194, 18.0], [185.8927, 13.0], [232.556503, 12.0], [357.020813, 32.0], [357.0271, 55.0], [357.033508, 62.0], [357.039886, 42.0], [357.046295, 21.0], [479.297913, 14.0], [479.3078, 17.0], [479.317688, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100752 Cytidine-5'-monophosphate|CMP|C-5'-P|5'-CMP|Cytidylic acid|cytidylate|Cytidine 5'-monophosphate (delta mass: 316.1273 Da; putative annotation: N/A; putative formula: C13H20N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "638.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G1_1-:scan:4338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321658", "EXTRACTSCAN": "119", "SCANS": "119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9003000000-7584a7f54e5c72f89cf5"}, "peaks": [[78.959, 999.0], [88.224098, 13.0], [96.969299, 415.0], [102.866997, 13.0], [110.036201, 26.0], [124.7491, 12.0], [128.559402, 12.0], [138.980804, 46.0], [150.980804, 17.0], [211.001099, 23.0], [220.793106, 13.0], [322.044495, 613.0], [485.050598, 15.0], [518.137573, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run297:scan:214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321659", "EXTRACTSCAN": "120", "SCANS": "120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-93eb594df889c9625aa0"}, "peaks": [[85.029404, 82.0], [87.008698, 17.0], [93.0345, 30.0], [111.045197, 13.0], [127.0401, 31.0], [173.045502, 16.0], [191.055893, 999.0], [191.071793, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Ile (delta mass: 35.9775 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_AAM_S2_W1:scan:1662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321660", "EXTRACTSCAN": "121", "SCANS": "121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0590000000-cdc63c2b171b4bc07dee"}, "peaks": [[82.065804, 19.0], [128.109207, 15.0], [129.102295, 19.0], [130.087494, 249.0], [182.155197, 17.0], [199.181198, 307.0], [243.134094, 20.0], [243.1707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-methionine (delta mass: 229.0183 Da; putative annotation: N/A; putative formula: C5H14NO3P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3E:scan:472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321661", "EXTRACTSCAN": "122", "SCANS": "122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-b5a95bebd4e63a5d4c01"}, "peaks": [[73.366402, 12.0], [80.350601, 12.0], [84.044998, 31.0], [85.788597, 12.0], [98.0606, 41.0], [112.039902, 35.0], [118.961197, 11.0], [141.016495, 17.0], [142.050598, 271.0], [145.769196, 11.0], [148.043503, 321.0], [173.456894, 49.0], [175.489594, 12.0], [182.267502, 13.0], [183.572495, 12.0], [190.054001, 999.0], [193.689499, 10.0], [226.514496, 12.0], [264.980103, 10.0], [326.056, 12.0], [369.048309, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-5-carboxamide (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:2_b2t1_blank:scan:2139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321662", "EXTRACTSCAN": "123", "SCANS": "123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0910000000-dddfb2679f3b2ddf6690"}, "peaks": [[73.161003, 49.0], [106.216499, 60.0], [116.049698, 477.0], [141.045105, 82.0], [156.954605, 54.0], [159.040894, 60.0], [159.055496, 999.0], [159.069595, 71.0], [174.918594, 102.0], [192.928406, 167.0], [203.045593, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 464.2632 Da; putative annotation: N/A; putative formula: C33H37P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321663", "EXTRACTSCAN": "124", "SCANS": "124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9510101020-125d37bd7ee9d0f34756"}, "peaks": [[52.448299, 138.0], [59.013, 999.0], [68.793297, 139.0], [71.013199, 650.0], [74.661903, 138.0], [74.943497, 160.0], [85.029297, 260.0], [89.023903, 605.0], [92.984299, 153.0], [101.0243, 681.0], [108.862602, 153.0], [113.0243, 321.0], [119.035004, 366.0], [179.055801, 221.0], [179.410904, 157.0], [208.552002, 179.0], [221.067398, 274.0], [320.410889, 158.0], [481.18631, 146.0], [481.263489, 372.0], [545.965881, 182.0], [643.317871, 234.0], [657.349487, 183.0], [711.481689, 183.0], [805.373413, 856.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Secoisolariciresinol (delta mass: 180.0791 Da; putative annotation: N/A; putative formula: C10H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin:scan:2219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321664", "EXTRACTSCAN": "125", "SCANS": "125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0409000000-fd339693faf1ff2fd42c"}, "peaks": [[90.289803, 13.0], [91.134697, 14.0], [108.020798, 10.0], [109.028198, 33.0], [119.618202, 12.0], [121.028198, 31.0], [122.0364, 73.0], [123.043999, 25.0], [135.044296, 19.0], [137.023499, 20.0], [147.042801, 12.0], [149.060303, 12.0], [151.039001, 20.0], [154.026398, 12.0], [165.055099, 230.0], [179.071304, 70.0], [181.087204, 14.0], [206.446396, 11.0], [224.947006, 23.0], [250.900803, 11.0], [255.209793, 10.0], [308.21521, 12.0], [313.141113, 12.0], [315.124115, 27.0], [346.142487, 152.0], [347.148987, 41.0], [360.156891, 14.0], [361.165985, 999.0], [375.180511, 45.0], [427.481201, 11.0], [472.910187, 11.0], [479.503387, 11.0], [501.734802, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 460.2319 Da; putative annotation: N/A; putative formula: C33H33P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:2977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321665", "EXTRACTSCAN": "126", "SCANS": "126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-b0af28285c4d9814664e"}, "peaks": [[92.052101, 11.0], [100.039902, 15.0], [116.049202, 26.0], [183.091202, 19.0], [185.109207, 49.0], [228.369598, 18.0], [229.098801, 999.0], [344.1763, 16.0], [459.208099, 65.0], [689.332703, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 307.0843 Da; putative annotation: N/A; putative formula: C18H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV3_3:scan:587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321666", "EXTRACTSCAN": "127", "SCANS": "127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2c-0974000000-e293ad945dc1200a5202"}, "peaks": [[58.028198, 13.0], [74.0233, 59.0], [86.023499, 50.0], [90.000801, 15.0], [99.054604, 27.0], [120.011597, 14.0], [128.034393, 424.0], [129.037903, 13.0], [143.044495, 609.0], [144.049393, 15.0], [145.059906, 19.0], [146.044296, 74.0], [153.065796, 42.0], [160.005707, 283.0], [166.096695, 18.0], [167.0448, 28.0], [171.076904, 19.0], [177.032806, 117.0], [179.044998, 196.0], [185.054901, 57.0], [197.055603, 56.0], [210.089294, 229.0], [211.0923, 12.0], [213.034302, 14.0], [228.099197, 26.0], [231.044907, 17.0], [242.077698, 41.0], [254.077393, 455.0], [255.083298, 24.0], [272.087402, 591.0], [273.09079, 36.0], [288.066315, 135.0], [306.078308, 999.0], [307.081909, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole (delta mass: 73.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S029:scan:13860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321667", "EXTRACTSCAN": "128", "SCANS": "128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0940000000-e53ef68f920da9963e2e"}, "peaks": [[104.0448, 148.0], [131.037201, 333.0], [131.049805, 83.0], [132.045593, 999.0], [201.115707, 309.0], [202.049393, 413.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 268.0802 Da; putative annotation: N/A; putative formula: C10H20O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Pulled_Sample_QC_180228023327:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321668", "EXTRACTSCAN": "129", "SCANS": "129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0960000000-a3692c1fa7bc21d01559"}, "peaks": [[78.9589, 49.0], [92.025299, 35.0], [92.927803, 20.0], [108.019997, 10.0], [135.031204, 999.0], [267.07309, 716.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Oleoyl-L-.alpha.-lysophosphatidic acid (delta mass: 87.0319 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321669", "EXTRACTSCAN": "130", "SCANS": "130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-6900200000-1bf9d65acc09fdf36356"}, "peaks": [[78.959099, 696.0], [96.969597, 57.0], [150.980499, 18.0], [152.996002, 999.0], [171.006607, 29.0], [281.248688, 25.0], [325.312103, 15.0], [435.252289, 280.0], [522.284912, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 119.9593 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_H7:scan:138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321670", "EXTRACTSCAN": "131", "SCANS": "131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-2960000000-19efb8489107aa438fee"}, "peaks": [[78.959099, 40.0], [92.025497, 30.0], [96.960197, 141.0], [96.969398, 37.0], [108.020599, 18.0], [135.031494, 999.0], [267.0737, 683.0], [387.033203, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100514 Adenosine 5'-diphosphate|ADP (delta mass: 97.9768 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_2:scan:659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321671", "EXTRACTSCAN": "132", "SCANS": "132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8911500000-f4feb5759005ffbab883"}, "peaks": [[55.277401, 51.0], [60.666, 56.0], [61.008301, 64.0], [62.973801, 58.0], [69.969398, 52.0], [76.518799, 58.0], [78.959099, 974.0], [87.047203, 66.0], [91.0047, 67.0], [105.621002, 65.0], [128.707901, 59.0], [134.047195, 502.0], [147.434204, 58.0], [153.691803, 66.0], [158.199905, 69.0], [158.9254, 694.0], [194.0793, 60.0], [217.235504, 61.0], [232.859802, 66.0], [271.117706, 63.0], [272.588989, 66.0], [328.045288, 228.0], [426.022491, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 226.0597 Da; putative annotation: N/A; putative formula: C10H14N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3C:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321672", "EXTRACTSCAN": "133", "SCANS": "133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0409000000-a9f714ee109ea478182c"}, "peaks": [[78.958801, 74.0], [134.046997, 502.0], [134.052597, 11.0], [173.456299, 12.0], [173.463593, 11.0], [192.990295, 10.0], [328.045013, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 46.7816 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.891000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321673", "EXTRACTSCAN": "134", "SCANS": "134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-8900000000-ded414b7aa3c33c2f0e1"}, "peaks": [[55.0182, 37.0], [57.033798, 15.0], [58.005501, 26.0], [59.010201, 21.0], [59.013199, 856.0], [60.016602, 19.0], [66.040199, 16.0], [71.013496, 597.0], [72.016701, 21.0], [72.992699, 69.0], [75.681503, 17.0], [77.648697, 16.0], [77.912201, 16.0], [81.7258, 17.0], [83.013496, 21.0], [85.029503, 72.0], [87.009003, 36.0], [89.018799, 32.0], [89.0243, 743.0], [90.027802, 32.0], [92.040398, 23.0], [95.013901, 34.0], [99.925797, 21.0], [101.021797, 411.0], [102.024803, 27.0], [103.917702, 30.0], [111.011703, 67.0], [113.015999, 277.0], [119.019699, 304.0], [122.878403, 23.0], [127.855301, 43.0], [131.020294, 41.0], [142.863007, 30.0], [143.021103, 52.0], [144.859802, 69.0], [149.033905, 19.0], [157.850998, 70.0], [159.848007, 129.0], [160.830002, 55.0], [161.033401, 80.0], [162.812607, 24.0], [162.826599, 999.0], [179.045395, 224.0], [180.048798, 38.0], [206.126602, 19.0], [234.344498, 19.0], [299.524292, 22.0], [341.108307, 217.0], [342.113403, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 213.0104 Da; putative annotation: N/A; putative formula: C9H11NO-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321674", "EXTRACTSCAN": "135", "SCANS": "135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-9140000000-b699ca33b15a4f8384c9"}, "peaks": [[79.956802, 999.0], [80.9646, 426.0], [92.050201, 42.0], [120.045303, 12.0], [132.045395, 208.0], [133.049194, 18.0], [212.002304, 637.0], [213.005493, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 93.1028 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098373_n:scan:871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321675", "EXTRACTSCAN": "136", "SCANS": "136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9501000000-e4984d2057b431ea60a4"}, "peaks": [[54.942101, 178.0], [59.012299, 999.0], [69.056, 211.0], [71.012199, 623.0], [80.254898, 229.0], [82.706703, 193.0], [85.028198, 420.0], [87.1446, 210.0], [89.023003, 685.0], [92.088799, 234.0], [98.700798, 248.0], [101.022903, 561.0], [113.023003, 332.0], [119.033699, 538.0], [128.368607, 236.0], [132.089005, 245.0], [156.422501, 232.0], [179.054993, 232.0], [196.448502, 269.0], [388.20639, 797.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine Monophosphate (delta mass: 342.1166 Da; putative annotation: N/A; putative formula: C15H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321676", "EXTRACTSCAN": "137", "SCANS": "137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3009000000-45e11def661b0d1637e5"}, "peaks": [[78.956398, 17.0], [78.957001, 60.0], [78.957703, 151.0], [78.958397, 250.0], [78.959, 292.0], [78.959702, 208.0], [78.960403, 113.0], [78.960999, 34.0], [96.967003, 21.0], [96.967903, 48.0], [96.968803, 77.0], [96.969704, 85.0], [96.970596, 58.0], [96.971497, 30.0], [134.0466, 10.0], [150.979095, 13.0], [150.980896, 11.0], [210.994507, 14.0], [210.997406, 28.0], [211.000305, 41.0], [211.003204, 38.0], [211.006104, 24.0], [211.009003, 10.0], [346.016907, 18.0], [346.02301, 25.0], [346.029114, 35.0], [346.035187, 105.0], [346.04129, 348.0], [346.047394, 674.0], [346.053497, 999.0], [346.059601, 928.0], [346.065704, 579.0], [346.071808, 256.0], [346.077911, 69.0], [346.084015, 21.0], [346.090088, 19.0], [347.045013, 25.0], [347.051086, 45.0], [347.05719, 64.0], [347.063385, 56.0], [347.069489, 34.0], [347.075592, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Warfarin (delta mass: 318.1714 Da; putative annotation: N/A; putative formula: C14H27N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:7811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321677", "EXTRACTSCAN": "138", "SCANS": "138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1749000000-3c1bc0ae1eec5cfa707b"}, "peaks": [[57.034, 91.0], [59.013302, 49.0], [73.584999, 10.0], [82.170601, 11.0], [85.029297, 66.0], [91.907097, 16.0], [114.4123, 10.0], [117.034599, 22.0], [117.658699, 10.0], [128.992905, 34.0], [161.024597, 986.0], [213.371399, 10.0], [223.076797, 22.0], [250.063599, 384.0], [278.135315, 143.0], [303.398102, 11.0], [307.0979, 999.0], [397.173004, 222.0], [419.153687, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of guanosine CollisionEnergy:102040 (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:12:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321678", "EXTRACTSCAN": "139", "SCANS": "139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0940000000-f69752ff6272122e2511"}, "peaks": [[50.172901, 16.0], [133.014496, 65.0], [150.041504, 999.0], [282.084808, 477.0], [306.071808, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0171_2:scan:4100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321679", "EXTRACTSCAN": "140", "SCANS": "140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-75edfca3b5855e8c566f"}, "peaks": [[59.0126, 17.0], [71.012604, 63.0], [87.0075, 44.0], [113.0233, 12.0], [115.002502, 315.0], [157.013199, 87.0], [175.024002, 999.0], [176.0271, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 157.9978 Da; putative annotation: N/A; putative formula: C5H6N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1C:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321680", "EXTRACTSCAN": "141", "SCANS": "141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-0900000000-dc080bb0d1ff3d1c48e9"}, "peaks": [[85.029297, 44.0], [87.008598, 23.0], [93.034401, 16.0], [113.035202, 669.0], [113.039497, 20.0], [113.041801, 14.0], [114.019402, 53.0], [127.039902, 17.0], [157.025299, 773.0], [157.032394, 12.0], [157.036407, 12.0], [173.045395, 10.0], [191.056, 999.0], [191.064697, 11.0], [191.071304, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acerogenin G (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_64NEG:scan:5181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321681", "EXTRACTSCAN": "142", "SCANS": "142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2429000000-5c35a099dd9bf9c8f93e"}, "peaks": [[50.591301, 13.0], [52.104801, 13.0], [54.366901, 12.0], [55.692501, 13.0], [57.835602, 16.0], [79.957603, 85.0], [80.965302, 21.0], [81.118103, 13.0], [92.961098, 13.0], [93.035004, 62.0], [116.810303, 14.0], [149.061905, 16.0], [158.582596, 16.0], [170.240295, 13.0], [187.134506, 36.0], [188.138306, 38.0], [191.108505, 411.0], [195.169296, 16.0], [203.108002, 22.0], [279.140503, 31.0], [297.150787, 259.0], [314.823212, 13.0], [361.879303, 12.0], [377.108185, 999.0], [377.1633, 38.0], [377.184204, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 119.9469 Da; putative annotation: N/A; putative formula: CN2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:1190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321682", "EXTRACTSCAN": "143", "SCANS": "143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-3ec8d97b4f2d47eb2e94"}, "peaks": [[59.0135, 18.0], [71.013702, 65.0], [87.008598, 22.0], [92.063103, 14.0], [96.9599, 43.0], [113.024498, 20.0], [114.996101, 20.0], [115.003601, 235.0], [118.941803, 12.0], [168.374893, 10.0], [175.008408, 13.0], [175.012695, 13.0], [175.024597, 999.0], [227.103699, 57.0], [276.577911, 11.0], [293.237701, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Hydroxyphenyllactic acid (delta mass: 182.0586 Da; putative annotation: N/A; putative formula: C2H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_9NEG:scan:3433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321683", "EXTRACTSCAN": "144", "SCANS": "144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-a04e27ba817fa9850f22"}, "peaks": [[72.993103, 14.0], [119.050301, 81.0], [121.029602, 18.0], [134.037399, 12.0], [135.045303, 149.0], [163.040298, 297.0], [181.050903, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-methionine (delta mass: 37.9739 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3E:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321684", "EXTRACTSCAN": "145", "SCANS": "145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-3f88bc27fe8992cb152d"}, "peaks": [[60.8283, 42.0], [61.8932, 41.0], [66.983902, 45.0], [83.682899, 48.0], [84.044899, 71.0], [88.709702, 48.0], [98.0606, 65.0], [121.489502, 47.0], [126.564499, 43.0], [142.050705, 453.0], [148.043396, 503.0], [150.038803, 78.0], [173.456207, 119.0], [177.666, 48.0], [190.044998, 61.0], [190.054001, 999.0], [192.049393, 102.0], [192.058395, 52.0], [228.203796, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 97.9781 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:1634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321685", "EXTRACTSCAN": "146", "SCANS": "146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-7390000000-00b59814374029caf81e"}, "peaks": [[78.959702, 103.0], [96.9692, 808.0], [109.0457, 13.0], [127.048897, 22.0], [138.981293, 84.0], [145.063705, 111.0], [168.992493, 73.0], [199.002594, 111.0], [223.000397, 27.0], [258.220093, 33.0], [259.024292, 999.0], [357.071503, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 95.9885 Da; putative annotation: N/A; putative formula: C3HN2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:1521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321686", "EXTRACTSCAN": "147", "SCANS": "147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2920000000-f4e38b9a2ea20385fd64"}, "peaks": [[41.996601, 60.0], [59.010399, 606.0], [61.991199, 30.0], [79.955299, 30.0], [83.045799, 60.0], [98.017899, 26.0], [99.720001, 26.0], [101.061897, 26.0], [104.059303, 26.0], [106.0037, 26.0], [107.042297, 26.0], [108.0392, 30.0], [109.0084, 26.0], [109.968697, 26.0], [112.0327, 30.0], [114.051399, 26.0], [116.047302, 336.0], [121.019897, 30.0], [122.096802, 26.0], [130.0811, 60.0], [133.021194, 30.0], [142.065598, 89.0], [144.076096, 198.0], [149.057693, 60.0], [150.057999, 89.0], [156.049301, 30.0], [158.058899, 30.0], [159.042801, 60.0], [161.060806, 89.0], [162.046906, 30.0], [163.016205, 30.0], [181.013107, 30.0], [186.116104, 30.0], [188.069107, 999.0], [194.056107, 30.0], [199.001297, 30.0], [211.013306, 30.0], [222.164795, 30.0], [224.043594, 26.0], [227.1996, 30.0], [228.160202, 26.0], [236.034897, 26.0], [238.038498, 30.0], [240.109406, 30.0], [242.176193, 30.0], [255.189102, 30.0], [273.047607, 30.0], [273.196289, 60.0], [284.0242, 30.0], [284.253998, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Deoxycholic acid (delta mass: 60.0734 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:9M.N8:scan:5230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321687", "EXTRACTSCAN": "148", "SCANS": "148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009000000-03ddd2e6528f8e0f9d87"}, "peaks": [[327.269592, 31.0], [329.284698, 21.0], [329.288391, 15.0], [343.264496, 14.0], [345.277008, 50.0], [345.290314, 13.0], [347.297211, 44.0], [355.262085, 15.0], [355.2659, 13.0], [391.285309, 999.0], [392.285004, 18.0], [392.289001, 18.0], [392.293091, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 342.115 Da; putative annotation: N/A; putative formula: C16H24O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_GF_26:scan:5943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321688", "EXTRACTSCAN": "149", "SCANS": "149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-4a487e2007c11714be1e"}, "peaks": [[75.007599, 75.0], [87.0075, 11.0], [89.0233, 13.0], [99.0075, 15.0], [129.018097, 55.0], [159.028595, 27.0], [177.039398, 38.0], [195.006393, 14.0], [195.049896, 999.0], [195.1064, 10.0], [196.053696, 28.0], [317.147491, 10.0], [341.106506, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 37.9737 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1019:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321689", "EXTRACTSCAN": "150", "SCANS": "150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsr-8970000000-76c7e0e29a6e6c44cca4"}, "peaks": [[53.810902, 22.0], [55.018799, 30.0], [59.013599, 523.0], [63.116001, 22.0], [71.013702, 495.0], [72.992996, 34.0], [78.424004, 25.0], [79.7686, 20.0], [85.029404, 27.0], [87.572197, 24.0], [87.852402, 22.0], [89.0243, 591.0], [89.539597, 20.0], [101.024399, 87.0], [107.634903, 23.0], [113.024399, 142.0], [115.0037, 156.0], [119.035004, 47.0], [131.035095, 40.0], [133.014206, 472.0], [143.035004, 56.0], [149.045303, 30.0], [150.444901, 22.0], [161.045593, 60.0], [173.500793, 77.0], [179.056198, 240.0], [181.071793, 615.0], [202.078796, 999.0], [202.101303, 98.0], [202.106705, 28.0], [217.029999, 257.0], [217.048599, 153.0], [217.065994, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole (delta mass: 171.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S018:scan:7376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321690", "EXTRACTSCAN": "151", "SCANS": "151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-bb12b19cd17412b45e82"}, "peaks": [[104.052002, 78.0], [113.024597, 61.0], [113.037598, 82.0], [131.040802, 460.0], [132.043793, 999.0], [157.076294, 144.0], [175.026093, 203.0], [219.081207, 57.0], [234.022003, 59.0], [262.016388, 62.0], [262.031311, 124.0], [290.069214, 65.0], [303.03479, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 162.0317 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:5745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321691", "EXTRACTSCAN": "152", "SCANS": "152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-c53bbedde97ea0574389"}, "peaks": [[59.0131, 14.0], [71.013199, 11.0], [75.008202, 104.0], [85.029099, 23.0], [87.0084, 13.0], [99.008499, 30.0], [111.008598, 12.0], [129.019302, 104.0], [135.045105, 48.0], [159.0298, 76.0], [177.040497, 23.0], [179.034897, 75.0], [195.050903, 999.0], [196.054199, 85.0], [357.082703, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-O-Methylinosine; LC-tDDA; CE10 (delta mass: 250.0608 Da; putative annotation: N/A; putative formula: C9H15O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S1_W1:scan:1150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321692", "EXTRACTSCAN": "153", "SCANS": "153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-dc3a58c8d6ec53a39f33"}, "peaks": [[131.072906, 23.0], [135.030701, 169.0], [165.055893, 10.0], [176.0354, 11.0], [191.060303, 22.0], [200.096497, 29.0], [210.087601, 15.0], [237.119095, 53.0], [279.102386, 14.0], [281.058411, 34.0], [281.088501, 999.0], [531.284973, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoquercitin (delta mass: 928.1918 Da; putative annotation: N/A; putative formula: C42H40O24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1391.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321693", "EXTRACTSCAN": "154", "SCANS": "154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0106900000-746e0a4f64f75e8d5eee"}, "peaks": [[151.002899, 20.0], [173.533203, 81.0], [173.553894, 54.0], [178.997803, 17.0], [255.029099, 22.0], [271.024689, 42.0], [300.026886, 476.0], [301.034088, 287.0], [302.037201, 18.0], [316.021393, 10.0], [463.087311, 999.0], [464.090515, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 97.9761 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_ElAB12n2_30:scan:5825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321694", "EXTRACTSCAN": "155", "SCANS": "155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9260000000-e466353286e0a0c0a83f"}, "peaks": [[77.802101, 11.0], [78.958, 221.0], [88.470703, 12.0], [96.959503, 37.0], [96.968498, 999.0], [96.974602, 17.0], [96.978897, 14.0], [101.022797, 13.0], [130.992401, 12.0], [134.752594, 14.0], [138.979095, 123.0], [164.070496, 84.0], [168.9897, 22.0], [189.946899, 11.0], [192.989502, 23.0], [211.0, 41.0], [229.011093, 766.0], [230.014496, 32.0], [242.985306, 59.0], [326.984589, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric Acid - 40.0 eV (delta mass: 383.1153 Da; putative annotation: N/A; putative formula: C16H21N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:4887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321695", "EXTRACTSCAN": "156", "SCANS": "156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-f61c8b3a9226bc5d45d3"}, "peaks": [[69.007698, 32.0], [69.008301, 63.0], [69.008797, 95.0], [69.009399, 89.0], [69.009903, 55.0], [69.010498, 23.0], [93.033997, 20.0], [93.034798, 20.0], [96.017899, 29.0], [96.018799, 65.0], [96.019699, 105.0], [96.0205, 115.0], [96.0214, 78.0], [96.022301, 41.0], [97.003304, 21.0], [97.004204, 27.0], [97.005096, 21.0], [123.044998, 17.0], [124.011002, 42.0], [124.012398, 132.0], [124.013702, 234.0], [124.014999, 315.0], [124.016296, 256.0], [124.017601, 152.0], [124.018898, 55.0], [142.025299, 25.0], [142.026993, 21.0], [166.096405, 20.0], [166.098404, 24.0], [166.100403, 17.0], [167.007599, 17.0], [167.009598, 25.0], [167.011703, 29.0], [167.013702, 83.0], [167.015793, 297.0], [167.017807, 628.0], [167.019897, 982.0], [167.021896, 999.0], [167.024002, 650.0], [167.026001, 318.0], [167.028107, 90.0], [167.030106, 29.0], [167.032196, 24.0], [167.034195, 17.0], [260.134796, 31.0], [260.138794, 44.0], [260.142792, 37.0], [260.14679, 22.0], [338.114197, 17.0], [338.120087, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric Acid - 40.0 eV (delta mass: 167.9389 Da; putative annotation: N/A; putative formula: CHN2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:4808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321696", "EXTRACTSCAN": "157", "SCANS": "157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-8c9d4a21a8af70e12328"}, "peaks": [[56.9944, 22.0], [56.994801, 40.0], [56.995201, 57.0], [56.995602, 49.0], [56.995998, 29.0], [59.983898, 27.0], [59.984402, 45.0], [59.984798, 56.0], [59.985199, 42.0], [59.985699, 24.0], [69.008102, 46.0], [69.008598, 75.0], [69.009201, 85.0], [69.009697, 59.0], [69.0103, 31.0], [96.0177, 23.0], [96.0186, 65.0], [96.019501, 110.0], [96.020401, 140.0], [96.021301, 106.0], [96.022202, 61.0], [97.002998, 21.0], [97.003899, 31.0], [97.004799, 29.0], [124.010902, 36.0], [124.012199, 116.0], [124.013496, 222.0], [124.014801, 326.0], [124.016098, 298.0], [124.017403, 185.0], [124.0187, 80.0], [124.019997, 20.0], [142.025299, 21.0], [167.011307, 22.0], [167.013306, 62.0], [167.015396, 225.0], [167.017395, 539.0], [167.019501, 881.0], [167.0215, 999.0], [167.023605, 698.0], [167.025604, 374.0], [167.027695, 113.0], [167.029694, 33.0], [167.031799, 20.0], [188.936096, 26.0], [188.938599, 38.0], [188.940994, 34.0], [188.943497, 21.0], [206.949799, 23.0], [206.952606, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ascochlorin (delta mass: 404.1762 Da; putative annotation: N/A; putative formula: C15H29N6O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_GA4_01_3295:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321697", "EXTRACTSCAN": "158", "SCANS": "158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0000900000-77663ef0758e5af1029f"}, "peaks": [[174.030502, 27.0], [209.001694, 24.0], [213.0625, 14.0], [264.056702, 62.0], [317.090698, 14.0], [401.173615, 14.0], [403.169495, 999.0], [404.169312, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 356.169 Da; putative annotation: N/A; putative formula: C17H29N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "738.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321698", "EXTRACTSCAN": "159", "SCANS": "159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0139000000-d074f1f57b343f8a0bcb"}, "peaks": [[71.013802, 14.0], [115.003601, 125.0], [134.046906, 60.0], [145.061707, 21.0], [206.068298, 340.0], [209.093201, 16.0], [250.057999, 50.0], [266.089691, 31.0], [355.162415, 108.0], [382.100586, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoquercitin (delta mass: 462.0918 Da; putative annotation: N/A; putative formula: C13H18N8O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:5171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321699", "EXTRACTSCAN": "160", "SCANS": "160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0009700000-a9c005af49a4ce852fe0"}, "peaks": [[151.002808, 27.0], [178.997803, 21.0], [255.029297, 12.0], [271.024506, 23.0], [300.0271, 714.0], [301.034912, 444.0], [463.087402, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 168.0283 Da; putative annotation: N/A; putative formula: C5H4N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:1312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321700", "EXTRACTSCAN": "161", "SCANS": "161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0900000000-5f2902a5eec3b8ef1f8a"}, "peaks": [[85.029404, 52.0], [87.008598, 79.0], [111.008698, 542.0], [129.019104, 43.0], [130.998306, 11.0], [167.021194, 29.0], [169.025803, 13.0], [173.009003, 62.0], [191.019699, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sildenafil (delta mass: 564.1768 Da; putative annotation: N/A; putative formula: C31H28N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1037.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDC_n_5_6_3:scan:1370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321701", "EXTRACTSCAN": "162", "SCANS": "162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0010900000-9b68b7d04fd82d2ec84d"}, "peaks": [[64.158203, 41.0], [184.4487, 54.0], [242.440506, 44.0], [282.1138, 77.0], [285.099396, 47.0], [289.897797, 48.0], [364.660187, 51.0], [403.631104, 51.0], [445.169312, 602.0], [473.198486, 999.0], [517.419922, 49.0], [533.040283, 49.0], [575.277893, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 44.0415 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:11085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321702", "EXTRACTSCAN": "163", "SCANS": "163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9800000000-beb6db3cfa574b03d044"}, "peaks": [[50.473701, 76.0], [55.4814, 86.0], [56.316002, 84.0], [56.947498, 81.0], [59.013199, 578.0], [59.063099, 83.0], [67.322304, 86.0], [67.730499, 78.0], [69.285599, 75.0], [71.013397, 516.0], [77.085098, 95.0], [86.113602, 77.0], [87.008301, 84.0], [87.461601, 93.0], [89.024101, 999.0], [91.913696, 239.0], [99.486, 94.0], [101.0242, 160.0], [113.024399, 108.0], [119.035103, 109.0], [126.446404, 100.0], [135.117905, 291.0], [148.119202, 100.0], [161.046005, 163.0], [162.914795, 89.0], [170.3983, 95.0], [174.328506, 101.0], [177.040405, 134.0], [179.056198, 806.0], [179.107605, 905.0], [221.731201, 103.0], [223.133804, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 372.1571 Da; putative annotation: N/A; putative formula: C21H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_B6:scan:744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321703", "EXTRACTSCAN": "164", "SCANS": "164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9213000000-2d440eeedc54678e759d"}, "peaks": [[51.2029, 59.0], [56.353001, 56.0], [59.013199, 745.0], [62.642101, 63.0], [71.013397, 618.0], [73.542, 60.0], [75.359596, 59.0], [85.029099, 125.0], [89.0242, 999.0], [97.374496, 64.0], [100.693604, 75.0], [101.0243, 207.0], [101.068497, 66.0], [113.0243, 148.0], [124.340302, 77.0], [125.266296, 64.0], [141.358398, 78.0], [215.603394, 66.0], [220.074799, 108.0], [235.098694, 143.0], [243.470505, 106.0], [341.10321, 170.0], [356.090698, 109.0], [356.129089, 103.0], [371.112, 221.0], [371.152802, 280.0], [389.162415, 167.0], [401.160797, 170.0], [419.172699, 75.0], [551.213074, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Phe (delta mass: 67.9883 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:1451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321704", "EXTRACTSCAN": "165", "SCANS": "165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-3fa741adeb585a4c9b69"}, "peaks": [[91.055298, 11.0], [129.103607, 286.0], [130.107101, 18.0], [147.045395, 77.0], [164.072006, 81.0], [233.166199, 38.0], [277.156097, 999.0], [278.159393, 158.0], [345.144714, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321705", "EXTRACTSCAN": "166", "SCANS": "166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2a-0916000000-be5e305560fa8be4323a"}, "peaks": [[107.048798, 74.0], [119.048798, 57.0], [146.960205, 25.0], [151.039001, 30.0], [153.054504, 51.0], [163.039001, 593.0], [174.9552, 247.0], [181.049805, 139.0], [185.081604, 13.0], [195.065506, 602.0], [215.106903, 13.0], [225.0914, 12.0], [227.107101, 40.0], [242.093903, 23.0], [242.944, 49.0], [243.102402, 34.0], [253.0858, 55.0], [256.075012, 11.0], [257.117493, 19.0], [269.0802, 12.0], [271.097687, 25.0], [273.113586, 11.0], [285.112305, 17.0], [303.123688, 999.0], [369.09549, 23.0], [379.140198, 344.0], [401.121796, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 250.9655 Da; putative annotation: N/A; putative formula: C6H6NO6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.968000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321706", "EXTRACTSCAN": "167", "SCANS": "167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-8190000000-e34e96c7013f1bbeb5ac"}, "peaks": [[52.608501, 30.0], [74.553299, 32.0], [79.955902, 438.0], [80.963699, 397.0], [81.952904, 32.0], [91.792397, 39.0], [132.044098, 113.0], [136.921494, 57.0], [196.405197, 41.0], [212.001602, 999.0], [226.975296, 38.0], [291.925812, 39.0], [331.592285, 38.0], [385.353088, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 258.0684 Da; putative annotation: N/A; putative formula: C11H18N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC08_MSMS_400_1000_HIL_POS:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321707", "EXTRACTSCAN": "168", "SCANS": "168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9120000000-108c430428ca68647105"}, "peaks": [[68.995598, 27.0], [79.957397, 999.0], [80.965202, 279.0], [92.050697, 41.0], [126.905296, 48.0], [132.045593, 134.0], [212.002304, 322.0], [213.005905, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Phe (delta mass: 381.1032 Da; putative annotation: N/A; putative formula: C23H16N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200506_neg_1:scan:828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321708", "EXTRACTSCAN": "169", "SCANS": "169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0490000000-5b9c47217be41d5497dc"}, "peaks": [[91.053703, 14.0], [96.007599, 20.0], [115.086098, 246.0], [127.049797, 38.0], [128.033905, 34.0], [130.0858, 22.0], [147.043701, 76.0], [164.070496, 59.0], [167.045303, 11.0], [219.149994, 36.0], [243.171295, 33.0], [263.140015, 999.0], [300.195007, 17.0], [644.328125, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-adenosyl-L-homocysteine CollisionEnergy:102040 (delta mass: 268.0767 Da; putative annotation: N/A; putative formula: C5H12N6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:3353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321709", "EXTRACTSCAN": "170", "SCANS": "170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0904000000-73539722387a552b33fe"}, "peaks": [[52.922901, 11.0], [71.012299, 22.0], [74.989304, 29.0], [80.772598, 10.0], [86.989304, 41.0], [114.932198, 15.0], [134.045303, 999.0], [176.036804, 28.0], [188.037598, 51.0], [248.058594, 43.0], [267.07309, 11.0], [383.111603, 552.0], [384.11441, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCRIS 2382 CollisionEnergy:102040 (delta mass: 403.0793 Da; putative annotation: N/A; putative formula: C23H18NO2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8268:scan:493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321710", "EXTRACTSCAN": "171", "SCANS": "171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0124900000-dba5d3570a0efe763503"}, "peaks": [[147.046295, 12.0], [166.989899, 195.0], [191.880707, 12.0], [211.018097, 179.0], [231.055496, 20.0], [239.006104, 23.0], [249.020905, 18.0], [254.023697, 41.0], [270.065796, 12.0], [314.062988, 39.0], [358.085785, 501.0], [359.086792, 23.0], [402.074585, 999.0], [403.080292, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol CollisionEnergy:102040 (delta mass: 79.8901 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D4_NEG:scan:611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321711", "EXTRACTSCAN": "172", "SCANS": "172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5950000000-cd850c02e589e9154042"}, "peaks": [[56.4515, 13.0], [61.316299, 13.0], [78.918297, 616.0], [79.956802, 142.0], [80.9161, 51.0], [80.964401, 40.0], [92.718697, 14.0], [115.175697, 12.0], [115.658096, 11.0], [118.7995, 12.0], [122.082397, 11.0], [134.059799, 15.0], [134.068207, 15.0], [149.059906, 229.0], [158.001404, 13.0], [162.054794, 37.0], [174.085297, 12.0], [177.979202, 13.0], [178.086395, 999.0], [195.174896, 65.0], [196.177994, 77.0], [239.163895, 40.0], [240.167297, 71.0], [256.310913, 13.0], [257.174286, 72.0], [257.239288, 19.0], [258.043091, 566.0], [258.178192, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indarubicin (delta mass: 97.9837 Da; putative annotation: N/A; putative formula: C4H4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180727_MV_JS_Wildermuth_Diurnal3_20180627re_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_exudate-EOD-TxCtrl-3-459-1_IR02__017:scan:5979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321712", "EXTRACTSCAN": "173", "SCANS": "173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0190000000-0f866477ecc1c132501e"}, "peaks": [[58.0284, 24.0], [88.039101, 23.0], [96.958801, 19.0], [100.039001, 11.0], [132.029099, 10.0], [145.097107, 18.0], [155.081604, 30.0], [157.060898, 17.0], [171.076797, 70.0], [173.092102, 38.0], [199.071793, 34.0], [215.067001, 119.0], [217.082901, 11.0], [243.062302, 51.0], [261.073212, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000339 Tryptophan (delta mass: 84.0214 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321713", "EXTRACTSCAN": "174", "SCANS": "174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1490000000-d61a03e1acfc166cb565"}, "peaks": [[72.007599, 45.0], [74.0233, 84.0], [116.049202, 300.0], [142.065002, 96.0], [159.091705, 113.0], [186.055099, 21.0], [203.081894, 999.0], [269.045502, 12.0], [287.056305, 86.0], [287.103088, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 415.1631 Da; putative annotation: N/A; putative formula: C22H25NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_H6:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321714", "EXTRACTSCAN": "175", "SCANS": "175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9406000000-54a9e4edbb8f2303d280"}, "peaks": [[52.382999, 95.0], [59.0131, 613.0], [71.013298, 831.0], [83.546799, 120.0], [85.0289, 113.0], [89.024101, 999.0], [101.024399, 279.0], [103.578796, 133.0], [113.0242, 147.0], [119.034897, 441.0], [124.292, 113.0], [165.292801, 124.0], [179.056503, 218.0], [209.083099, 185.0], [330.383301, 133.0], [341.103699, 343.0], [356.127808, 360.0], [371.148987, 933.0], [383.695892, 142.0], [419.171814, 239.0], [551.211426, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Terphenyllin (delta mass: 226.0572 Da; putative annotation: N/A; putative formula: C6H2N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G10_GG10_01_8346:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321715", "EXTRACTSCAN": "176", "SCANS": "176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0019000000-350501ca7840aa3e9a03"}, "peaks": [[145.038193, 150.0], [235.083405, 106.0], [279.079803, 64.0], [291.072113, 82.0], [306.077087, 140.0], [306.104614, 109.0], [307.065186, 126.0], [322.088715, 526.0], [337.110199, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 402.1692 Da; putative annotation: N/A; putative formula: C23H22N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096991_n:scan:893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321716", "EXTRACTSCAN": "177", "SCANS": "177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-100r-8901230000-ca8c76b098eeb2c1978b"}, "peaks": [[55.685001, 185.0], [59.012402, 903.0], [71.012199, 395.0], [77.645897, 218.0], [87.007202, 221.0], [89.023003, 455.0], [97.402496, 211.0], [101.023102, 575.0], [113.022903, 323.0], [119.0336, 392.0], [124.009903, 213.0], [153.054901, 698.0], [177.427505, 248.0], [191.156906, 233.0], [277.608307, 271.0], [370.210205, 238.0], [399.598602, 234.0], [419.172699, 789.0], [581.224915, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epigallocatechin (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_EGC:scan:883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321717", "EXTRACTSCAN": "178", "SCANS": "178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-0923000000-2f94cccb275510a0b349"}, "peaks": [[57.033501, 19.0], [81.033302, 16.0], [83.012703, 21.0], [95.049103, 15.0], [97.028198, 21.0], [109.028503, 65.0], [111.044098, 43.0], [123.007599, 37.0], [123.044296, 14.0], [125.0233, 999.0], [135.044495, 15.0], [137.0112, 13.0], [137.023407, 420.0], [139.039093, 230.0], [151.039093, 20.0], [161.023605, 43.0], [164.010696, 57.0], [165.005096, 12.0], [165.018402, 320.0], [166.025894, 15.0], [167.034195, 314.0], [175.039505, 19.0], [177.0186, 24.0], [177.054901, 52.0], [178.025604, 16.0], [179.034103, 360.0], [181.050095, 18.0], [191.070694, 33.0], [192.999207, 12.0], [201.054993, 22.0], [203.034698, 51.0], [204.042099, 41.0], [207.014206, 21.0], [217.831406, 32.0], [218.057098, 14.0], [219.065704, 260.0], [221.045303, 135.0], [233.081894, 15.0], [235.009094, 25.0], [237.075394, 13.0], [243.027206, 12.0], [243.067505, 28.0], [259.057495, 14.0], [261.076599, 121.0], [263.056702, 14.0], [301.056488, 17.0], [305.066498, 972.0], [327.048096, 144.0], [345.046387, 20.0], [373.0401, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B8:scan:201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321718", "EXTRACTSCAN": "179", "SCANS": "179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ukc-9540000000-73e898d82f141382053a"}, "peaks": [[51.6521, 27.0], [59.013599, 505.0], [71.013901, 387.0], [78.959099, 212.0], [79.9571, 34.0], [85.029602, 61.0], [87.008797, 37.0], [87.056297, 36.0], [88.767303, 29.0], [89.024399, 662.0], [92.928001, 963.0], [94.917297, 29.0], [94.924698, 49.0], [101.024498, 160.0], [108.020103, 37.0], [111.008698, 141.0], [113.024597, 77.0], [115.003197, 50.0], [119.035004, 65.0], [124.007599, 182.0], [125.010696, 36.0], [126.003197, 46.0], [135.031403, 169.0], [140.211395, 33.0], [143.034805, 34.0], [151.026306, 299.0], [152.995605, 36.0], [174.996994, 476.0], [191.019897, 57.0], [221.092697, 32.0], [235.988205, 33.0], [250.923492, 181.0], [250.994598, 69.0], [251.077393, 999.0], [251.102402, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of harman (delta mass: 81.9637 Da; putative annotation: N/A; putative formula: C2H-2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:3957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321719", "EXTRACTSCAN": "180", "SCANS": "180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-51b95f4a78508a2d9d4f"}, "peaks": [[89.025597, 12.0], [126.970703, 16.0], [131.070297, 78.0], [140.054993, 40.0], [140.982697, 33.0], [143.0065, 10.0], [156.9823, 15.0], [165.042007, 82.0], [166.052994, 11.0], [167.050293, 15.0], [172.9776, 15.0], [180.066498, 86.0], [180.492798, 24.0], [181.076904, 999.0], [183.0858, 55.0], [187.005203, 16.0], [201.054199, 37.0], [225.043396, 13.0], [225.065399, 148.0], [227.0737, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP; LC-tDDA; CE10 (delta mass: 67.989 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_I_MSMS:scan:771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321720", "EXTRACTSCAN": "181", "SCANS": "181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-7865fd3867ae4b9bc056"}, "peaks": [[61.574902, 18.0], [61.5765, 14.0], [68.914703, 11.0], [78.959, 18.0], [82.011597, 18.0], [82.130302, 10.0], [116.771301, 13.0], [123.972504, 16.0], [134.047806, 209.0], [134.322403, 10.0], [179.418701, 11.0], [185.688095, 13.0], [328.015503, 19.0], [328.0466, 999.0], [396.035004, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CATECHIN (delta mass: 43.0055 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_H11:scan:648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321721", "EXTRACTSCAN": "182", "SCANS": "182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0590000000-8d398114641fed2cf93f"}, "peaks": [[55.1427, 24.0], [69.311996, 25.0], [101.069901, 27.0], [109.029297, 222.0], [112.653503, 26.0], [123.045403, 106.0], [125.0242, 191.0], [137.024704, 103.0], [149.024307, 38.0], [151.040207, 76.0], [161.061096, 48.0], [162.238297, 26.0], [165.019501, 68.0], [167.035095, 34.0], [174.171494, 25.0], [179.035599, 105.0], [187.039703, 36.0], [190.861298, 26.0], [203.071701, 183.0], [205.0513, 136.0], [221.083298, 42.0], [227.071701, 40.0], [245.081802, 365.0], [289.072113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU042752 Thalidomide (delta mass: 124.0323 Da; putative annotation: N/A; putative formula: C10H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321722", "EXTRACTSCAN": "183", "SCANS": "183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0190000000-1f30fb8bd6122d1b967a"}, "peaks": [[94.029701, 95.0], [107.037498, 13.0], [108.045403, 56.0], [118.029701, 27.0], [134.024597, 78.0], [136.040298, 181.0], [162.019501, 17.0], [183.056107, 12.0], [185.071899, 39.0], [211.051193, 430.0], [227.046204, 18.0], [228.054001, 207.0], [229.061707, 605.0], [239.046295, 80.0], [257.056702, 999.0], [267.065613, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ371151 Imazaquin|2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)quinoline-3-carboxylic acid (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_504:scan:6837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321723", "EXTRACTSCAN": "184", "SCANS": "184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0094000000-5d61d970396ce9166400"}, "peaks": [[92.205902, 10.0], [131.440994, 11.0], [173.999603, 11.0], [223.075104, 51.0], [266.129913, 999.0], [306.122711, 25.0], [310.119904, 240.0], [332.102295, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-1-E160_IR002__239:scan:3054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321724", "EXTRACTSCAN": "185", "SCANS": "185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-3e985b08f6d3c0a3e30a"}, "peaks": [[51.1455, 71.0], [54.466801, 60.0], [59.012199, 999.0], [63.315201, 58.0], [71.012199, 463.0], [73.027802, 324.0], [80.732903, 69.0], [83.0121, 141.0], [83.495003, 65.0], [85.027496, 93.0], [87.007004, 340.0], [89.022797, 135.0], [89.593399, 73.0], [98.135696, 78.0], [101.022499, 156.0], [110.649597, 97.0], [113.022903, 148.0], [118.470398, 71.0], [124.950996, 68.0], [128.473801, 66.0], [160.090805, 80.0], [204.551102, 71.0], [259.572815, 80.0], [296.204315, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 217.035 Da; putative annotation: N/A; putative formula: C15H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321725", "EXTRACTSCAN": "186", "SCANS": "186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-8190000000-5c29a8c91d8fe068c31b"}, "peaks": [[66.034302, 19.0], [79.955902, 507.0], [80.238503, 21.0], [80.963699, 424.0], [112.737297, 20.0], [116.513603, 22.0], [124.7285, 23.0], [132.044403, 104.0], [142.5634, 22.0], [145.561203, 28.0], [212.001694, 999.0], [342.590698, 23.0], [404.043701, 23.0], [429.036987, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A1_blank_blank_170406035709_170527123246:scan:65", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321726", "EXTRACTSCAN": "187", "SCANS": "187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9630000000-33398aaf950601edab15"}, "peaks": [[57.033501, 22.0], [59.013, 735.0], [71.013298, 755.0], [71.0494, 49.0], [72.9925, 38.0], [73.028603, 38.0], [78.917999, 15.0], [81.033798, 17.0], [83.0495, 51.0], [85.0289, 63.0], [87.0084, 39.0], [89.024498, 999.0], [95.013496, 14.0], [97.029503, 35.0], [99.008499, 48.0], [99.044899, 14.0], [101.024696, 187.0], [101.061096, 23.0], [109.065201, 42.0], [113.024902, 248.0], [115.0401, 67.0], [115.076401, 17.0], [119.035004, 48.0], [125.097298, 21.0], [125.873299, 14.0], [127.075401, 37.0], [127.113503, 23.0], [131.035294, 58.0], [135.082001, 15.0], [143.035294, 51.0], [143.118103, 15.0], [149.044998, 17.0], [153.055893, 22.0], [153.091904, 66.0], [153.128006, 262.0], [161.044907, 83.0], [171.101807, 69.0], [171.137695, 43.0], [179.055893, 338.0], [194.988205, 18.0], [197.118195, 199.0], [199.989502, 17.0], [214.144501, 21.0], [214.994095, 16.0], [215.009094, 156.0], [215.033005, 209.0], [215.054001, 65.0], [215.093201, 189.0], [215.128601, 564.0], [215.146606, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 85.0165 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-1-E140_IR002_048:scan:4553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321727", "EXTRACTSCAN": "188", "SCANS": "188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9101000000-65c9334d7eda6c23b2cc"}, "peaks": [[54.126499, 11.0], [59.012199, 233.0], [62.179001, 10.0], [71.012299, 216.0], [84.007401, 999.0], [85.028, 19.0], [87.007103, 11.0], [89.022697, 186.0], [95.012199, 16.0], [101.022797, 115.0], [113.022499, 83.0], [119.0336, 46.0], [131.033493, 13.0], [143.035004, 13.0], [166.051895, 17.0], [179.055405, 24.0], [245.079803, 12.0], [341.108795, 199.0], [359.082886, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 90.0302 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_58_EMR_04_75_DM_Hilic_neg-EMR_04_75_DM:scan:1525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321728", "EXTRACTSCAN": "189", "SCANS": "189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1209000000-a28ac3ecdf2fd1e38bfd"}, "peaks": [[88.987198, 49.0], [89.024597, 101.0], [101.024002, 24.0], [113.024498, 18.0], [119.035301, 68.0], [149.043793, 13.0], [161.0448, 18.0], [163.059204, 11.0], [179.055695, 154.0], [342.057892, 19.0], [343.125793, 999.0], [344.127594, 19.0], [433.156708, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-methionine (delta mass: 100.9518 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3E:scan:392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321729", "EXTRACTSCAN": "190", "SCANS": "190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-79de83e7a5c819e9f2c8"}, "peaks": [[61.9879, 48.0], [73.804604, 31.0], [84.044998, 98.0], [98.0606, 61.0], [104.349602, 29.0], [112.040001, 51.0], [112.869003, 33.0], [129.056503, 35.0], [142.050598, 288.0], [148.043503, 336.0], [173.456604, 96.0], [173.465607, 67.0], [174.518494, 33.0], [190.054092, 999.0], [227.300507, 38.0], [242.244797, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 197.0305 Da; putative annotation: N/A; putative formula: C12H7NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SerumSRM909c:scan:1327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321730", "EXTRACTSCAN": "191", "SCANS": "191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-3bf3d58918e61c2a1d29"}, "peaks": [[78.711899, 11.0], [85.029503, 34.0], [85.920799, 12.0], [87.008499, 71.0], [111.008698, 403.0], [129.019196, 23.0], [139.595001, 10.0], [173.009094, 38.0], [174.040497, 30.0], [191.019699, 999.0], [212.968796, 13.0], [213.002808, 21.0], [225.2612, 11.0], [284.027893, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100660 Robinin|Kaem-3-Rob-7-Rha|Kaem-3-Gal-Rha-7-Rha|kaempferol-3-O-robinoside-7-O-rhamnoside|Kaempferol-3-O-galactose-rhamnose-7-O-rhamnose|3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)o (delta mass: 741.21 Da; putative annotation: N/A; putative formula: C50H27N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1480.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_GG6_01_3236:scan:196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321731", "EXTRACTSCAN": "192", "SCANS": "192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-0090170700-da630f1ef5b0ac6797c8"}, "peaks": [[170.9375, 11.0], [178.998901, 15.0], [255.027893, 52.0], [256.039612, 24.0], [283.026611, 435.0], [284.033386, 565.0], [285.040985, 369.0], [286.042206, 43.0], [287.040192, 12.0], [327.053497, 33.0], [430.089905, 183.0], [431.098602, 78.0], [432.094208, 21.0], [433.086609, 14.0], [590.2547, 10.0], [593.151611, 999.0], [594.153809, 244.0], [595.160278, 33.0], [596.170471, 16.0], [739.211121, 840.0], [740.217773, 252.0], [741.217712, 73.0], [742.196289, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 88.0154 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E11_NEG:scan:615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321732", "EXTRACTSCAN": "193", "SCANS": "193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9030000000-ba454d3f89c5f1750279"}, "peaks": [[57.033501, 12.0], [58.0047, 28.0], [58.998901, 10.0], [59.012501, 999.0], [59.0149, 16.0], [71.012497, 557.0], [71.224098, 13.0], [72.991699, 35.0], [85.028099, 45.0], [87.0075, 311.0], [89.023102, 380.0], [89.028801, 11.0], [101.022797, 42.0], [113.022797, 43.0], [131.033295, 35.0], [149.044205, 42.0], [237.061096, 872.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-methionine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_A3_n:scan:21", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321733", "EXTRACTSCAN": "194", "SCANS": "194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-bbfff72be09c4abee1f8"}, "peaks": [[84.043999, 28.0], [98.0597, 41.0], [102.947403, 11.0], [112.039001, 23.0], [142.049805, 311.0], [146.937393, 16.0], [148.042603, 347.0], [190.053604, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:1037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321734", "EXTRACTSCAN": "195", "SCANS": "195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9000000000-b32556fe0dca1464ee0b"}, "peaks": [[59.014702, 999.0], [71.013702, 30.0], [73.029602, 27.0], [85.029602, 31.0], [89.024498, 40.0], [101.024399, 10.0], [103.040001, 45.0], [163.061493, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 98.0461 Da; putative annotation: N/A; putative formula: H2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:1898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321735", "EXTRACTSCAN": "196", "SCANS": "196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9280000000-71a83f420712b8c36067"}, "peaks": [[78.9589, 126.0], [96.668701, 42.0], [96.965202, 991.0], [99.345001, 14.0], [109.037804, 20.0], [127.0513, 16.0], [138.977707, 72.0], [145.061005, 114.0], [168.988205, 61.0], [199.003601, 74.0], [222.996002, 11.0], [241.077499, 11.0], [259.021698, 999.0], [259.091309, 17.0], [264.173798, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of guanosine CollisionEnergy:102040 (delta mass: 119.9594 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:54_b3t4_double_KO_4uL:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321736", "EXTRACTSCAN": "197", "SCANS": "197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1930000000-73c2c997882c1c55ebb4"}, "peaks": [[54.2243, 12.0], [66.426201, 12.0], [67.465897, 13.0], [75.766602, 13.0], [75.905296, 15.0], [78.958, 31.0], [96.959198, 25.0], [96.968498, 35.0], [99.253899, 14.0], [108.019699, 13.0], [112.052498, 17.0], [133.014603, 67.0], [150.041397, 999.0], [186.014694, 15.0], [188.061401, 12.0], [223.9664, 16.0], [232.429993, 16.0], [282.084595, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 164.0331 Da; putative annotation: N/A; putative formula: C6H12OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4C:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321737", "EXTRACTSCAN": "198", "SCANS": "198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0409000000-842f4952f507d3fd9389"}, "peaks": [[78.958801, 65.0], [81.045502, 27.0], [125.035202, 13.0], [134.046906, 471.0], [163.024704, 14.0], [173.459, 11.0], [192.990295, 10.0], [328.0448, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosamine 6-phosphate (delta mass: 212.0761 Da; putative annotation: N/A; putative formula: C4H12N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_A1-A12_NEG:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321738", "EXTRACTSCAN": "199", "SCANS": "199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9330000000-d4fcbc542271cbba0db0"}, "peaks": [[78.958603, 201.0], [96.964203, 35.0], [96.965797, 48.0], [96.969101, 999.0], [138.979401, 62.0], [160.954498, 12.0], [160.961304, 99.0], [173.522598, 100.0], [189.088593, 36.0], [198.990799, 14.0], [199.000504, 156.0], [211.069, 97.0], [240.026794, 162.0], [258.037415, 208.0], [273.02771, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Leu (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:29:scan:1632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321739", "EXTRACTSCAN": "200", "SCANS": "200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0590000000-cf86e4eafdc9a8795e49"}, "peaks": [[82.064796, 14.0], [129.102493, 30.0], [130.086502, 281.0], [182.154999, 24.0], [199.181, 232.0], [243.171204, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinaldic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_E2_n:scan:23", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321740", "EXTRACTSCAN": "201", "SCANS": "201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-fe5578344181b492f6ac"}, "peaks": [[57.393902, 13.0], [64.079498, 11.0], [66.811897, 10.0], [84.989098, 15.0], [86.177696, 10.0], [86.483101, 11.0], [92.006897, 13.0], [103.9188, 15.0], [104.952599, 18.0], [109.064903, 12.0], [109.091698, 11.0], [128.049301, 459.0], [129.052597, 20.0], [144.044296, 44.0], [150.914307, 37.0], [153.151993, 11.0], [164.645599, 13.0], [168.924896, 16.0], [171.853699, 13.0], [172.006393, 50.0], [172.039505, 999.0], [173.042892, 39.0], [181.896805, 45.0], [183.912292, 60.0], [205.563599, 12.0], [240.027405, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 178.0991 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321741", "EXTRACTSCAN": "202", "SCANS": "202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9612000000-880823a6e99999face54"}, "peaks": [[56.571098, 52.0], [59.012501, 965.0], [64.288803, 51.0], [69.033096, 66.0], [69.384102, 373.0], [71.012497, 706.0], [72.991798, 80.0], [73.028099, 102.0], [83.012398, 55.0], [85.028198, 146.0], [87.007797, 65.0], [89.023003, 532.0], [95.012802, 102.0], [96.7798, 123.0], [97.028297, 65.0], [101.023102, 355.0], [113.022903, 284.0], [119.033501, 299.0], [125.023102, 288.0], [131.033005, 74.0], [143.033005, 88.0], [149.095703, 723.0], [161.043396, 72.0], [177.659805, 49.0], [179.054596, 188.0], [221.065796, 304.0], [263.076385, 128.0], [299.989899, 85.0], [323.098114, 999.0], [385.112793, 91.0], [473.199188, 73.0], [519.185486, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucobrassicin (delta mass: 386.1947 Da; putative annotation: N/A; putative formula: C22H31N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_55_Col_FR_6h_5ul_ddms2:scan:2867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321742", "EXTRACTSCAN": "203", "SCANS": "203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000000000-aa43bd2bf3f9d6cd24c6"}, "peaks": [[59.0126, 23.0], [62.850101, 11.0], [70.532303, 12.0], [71.012604, 13.0], [74.989799, 254.0], [76.871498, 12.0], [78.171799, 11.0], [79.9562, 162.0], [85.316399, 12.0], [89.5121, 12.0], [92.174202, 12.0], [92.542801, 12.0], [95.950996, 639.0], [96.9589, 999.0], [98.564003, 18.0], [102.6772, 12.0], [113.184097, 11.0], [137.9879, 12.0], [141.889297, 12.0], [161.570099, 11.0], [205.042694, 20.0], [250.947205, 12.0], [259.012085, 29.0], [265.050812, 15.0], [297.66571, 13.0], [366.241089, 12.0], [378.773102, 12.0], [447.052185, 244.0], [508.100006, 13.0], [529.504089, 12.0], [576.060608, 14.0], [701.94043, 15.0], [753.873901, 14.0], [815.115784, 13.0], [822.235229, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-tryptophan (delta mass: 284.0564 Da; putative annotation: N/A; putative formula: C9H16O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0169_1:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321743", "EXTRACTSCAN": "204", "SCANS": "204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1090000000-66cc442ae343dac0aad4"}, "peaks": [[58.028599, 12.0], [70.028702, 35.0], [72.044197, 10.0], [74.023499, 130.0], [98.023598, 21.0], [116.034103, 64.0], [116.0494, 26.0], [201.102707, 26.0], [203.082108, 285.0], [204.086197, 17.0], [245.093002, 999.0], [246.096405, 78.0], [283.049286, 46.0], [529.150085, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 378.0926 Da; putative annotation: N/A; putative formula: C22H18O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321744", "EXTRACTSCAN": "205", "SCANS": "205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0109000000-f29d1c65ae39e37298f2"}, "peaks": [[59.012402, 11.0], [71.012299, 18.0], [89.023003, 40.0], [101.022797, 13.0], [113.023102, 17.0], [119.0336, 33.0], [143.033203, 13.0], [161.044098, 19.0], [179.054993, 133.0], [197.021606, 18.0], [215.031998, 162.0], [341.108398, 999.0], [377.085297, 589.0], [377.126007, 10.0], [412.824097, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 273.1057 Da; putative annotation: N/A; putative formula: C6H7N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S2_W1:scan:787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321745", "EXTRACTSCAN": "206", "SCANS": "206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0930000000-e089eeda9cb905071be1"}, "peaks": [[59.013699, 22.0], [75.015099, 34.0], [82.0298, 26.0], [87.008797, 18.0], [108.044601, 20.0], [110.061401, 10.0], [113.026497, 31.0], [113.036903, 10.0], [122.062302, 150.0], [123.030899, 59.0], [124.0383, 165.0], [133.066605, 11.0], [142.085297, 35.0], [150.057007, 507.0], [154.130997, 36.0], [156.103394, 187.0], [164.111801, 37.0], [166.051102, 150.0], [167.083603, 38.0], [168.067902, 999.0], [170.120499, 13.0], [171.158493, 133.0], [180.063293, 104.0], [183.148895, 13.0], [200.092499, 14.0], [200.1073, 27.0], [214.025101, 71.0], [214.149307, 57.0], [224.100204, 14.0], [227.145706, 87.0], [228.104599, 88.0], [228.144196, 117.0], [244.120605, 45.0], [258.118805, 62.0], [271.1297, 32.0], [272.092285, 271.0], [272.117004, 24.0], [272.133698, 176.0], [272.173706, 112.0], [381.037292, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 275.1117 Da; putative annotation: N/A; putative formula: C10H17N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S1_W1:scan:856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321746", "EXTRACTSCAN": "207", "SCANS": "207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1920000000-9188abab600e9eeea749"}, "peaks": [[59.014198, 32.0], [91.056, 261.0], [99.008499, 42.0], [122.058998, 62.0], [123.033501, 47.0], [135.044296, 269.0], [138.055099, 99.0], [142.087204, 17.0], [150.055405, 542.0], [152.075607, 52.0], [156.097397, 53.0], [164.070496, 18.0], [166.051102, 181.0], [168.067001, 999.0], [168.104401, 18.0], [170.051895, 92.0], [173.081406, 18.0], [182.119293, 19.0], [189.020599, 58.0], [195.118301, 128.0], [200.091003, 89.0], [207.122101, 152.0], [209.085297, 183.0], [215.106903, 41.0], [216.099899, 41.0], [259.188812, 23.0], [283.131805, 71.0], [355.050415, 26.0], [443.188599, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cianidanol CollisionEnergy:102040 (delta mass: 394.1844 Da; putative annotation: N/A; putative formula: C20H31N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321747", "EXTRACTSCAN": "208", "SCANS": "208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0390000000-a7af6ae1a540b05c211c"}, "peaks": [[83.942497, 11.0], [86.772301, 14.0], [97.028503, 15.0], [109.028702, 62.0], [122.732903, 13.0], [123.044197, 38.0], [125.023598, 85.0], [137.024002, 23.0], [146.175293, 13.0], [148.745102, 44.0], [148.756104, 32.0], [148.765701, 27.0], [149.0242, 18.0], [151.039398, 51.0], [161.059601, 20.0], [165.018799, 29.0], [173.545898, 65.0], [179.033905, 46.0], [187.040298, 13.0], [188.047394, 14.0], [203.070908, 83.0], [205.050003, 64.0], [221.080093, 20.0], [245.081207, 166.0], [289.071198, 999.0], [290.074402, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoquercitin (delta mass: 492.2001 Da; putative annotation: N/A; putative formula: C28H33N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321748", "EXTRACTSCAN": "209", "SCANS": "209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0009800000-dc618c42775bd794933c"}, "peaks": [[151.003204, 20.0], [173.539505, 60.0], [178.997803, 20.0], [255.029205, 32.0], [271.023987, 74.0], [300.026794, 643.0], [301.034088, 375.0], [302.037415, 18.0], [312.099396, 22.0], [327.122986, 50.0], [463.086792, 999.0], [464.090393, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 264.1112 Da; putative annotation: N/A; putative formula: C13H16N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_09_T10_NEG:scan:2830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321749", "EXTRACTSCAN": "210", "SCANS": "210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9240000000-7dbf7c8308b9af1a9734"}, "peaks": [[79.954498, 35.0], [79.9552, 148.0], [79.955803, 456.0], [79.956497, 779.0], [79.957199, 999.0], [79.957901, 766.0], [79.958603, 446.0], [79.959198, 150.0], [79.9599, 47.0], [79.960602, 19.0], [79.961304, 12.0], [80.9627, 27.0], [80.963402, 104.0], [80.964104, 208.0], [80.964798, 316.0], [80.9655, 302.0], [80.966103, 191.0], [80.966797, 88.0], [80.967499, 25.0], [92.049599, 11.0], [92.0504, 14.0], [92.051201, 13.0], [120.0448, 12.0], [120.045998, 12.0], [131.034302, 15.0], [131.035797, 30.0], [131.037201, 46.0], [131.038605, 42.0], [131.039993, 26.0], [131.041397, 11.0], [132.039993, 13.0], [132.041504, 54.0], [132.042892, 142.0], [132.044296, 236.0], [132.045807, 278.0], [132.047195, 199.0], [132.048599, 109.0], [132.050095, 35.0], [132.051498, 11.0], [211.989105, 11.0], [211.992096, 45.0], [211.994995, 178.0], [211.997894, 381.0], [212.000793, 600.0], [212.003799, 617.0], [212.006699, 404.0], [212.009598, 202.0], [212.012604, 61.0], [212.015503, 20.0], [212.018402, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 383.1436 Da; putative annotation: N/A; putative formula: C15H29NO6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321750", "EXTRACTSCAN": "211", "SCANS": "211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9302000000-abf26611f4c69dcbd8cb"}, "peaks": [[87.008698, 999.0], [98.061096, 21.0], [100.040497, 15.0], [101.0242, 24.0], [119.034897, 89.0], [170.031097, 11.0], [170.045807, 257.0], [220.082001, 26.0], [290.088409, 33.0], [308.098907, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 534.1017 Da; putative annotation: N/A; putative formula: C17H22N6O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321751", "EXTRACTSCAN": "212", "SCANS": "212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1290000000-4431d8c666061443a7ae"}, "peaks": [[85.028503, 169.0], [129.018204, 20.0], [133.013306, 10.0], [147.0289, 25.0], [179.0345, 10.0], [191.019104, 208.0], [209.029602, 999.0], [371.062195, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100752 Cytidine-5'-monophosphate|CMP|C-5'-P|5'-CMP|Cytidylic acid|cytidylate|Cytidine 5'-monophosphate (delta mass: 333.1075 Da; putative annotation: N/A; putative formula: C15H27NO-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_C_Sept_m2:scan:241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321752", "EXTRACTSCAN": "213", "SCANS": "213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9103000000-590c4acf6aead1fe7839"}, "peaks": [[57.332699, 20.0], [58.703098, 18.0], [59.902699, 23.0], [71.850197, 25.0], [78.954803, 999.0], [79.953102, 37.0], [83.199501, 19.0], [96.959198, 104.0], [96.968803, 398.0], [121.622704, 18.0], [124.006798, 182.0], [128.034393, 33.0], [135.030502, 25.0], [138.979294, 37.0], [139.782501, 19.0], [166.289001, 24.0], [205.772293, 21.0], [211.001801, 22.0], [273.038696, 29.0], [278.185211, 20.0], [306.076294, 78.0], [322.044586, 575.0], [323.046387, 32.0], [375.800415, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 196.0349 Da; putative annotation: N/A; putative formula: C13H8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321753", "EXTRACTSCAN": "214", "SCANS": "214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2903000000-f291a56cb269c9cce088"}, "peaks": [[71.0131, 142.0], [85.028702, 54.0], [87.008102, 32.0], [89.023598, 250.0], [93.033699, 14.0], [95.012802, 17.0], [101.023598, 121.0], [111.008003, 24.0], [113.023499, 110.0], [119.033897, 87.0], [127.039299, 13.0], [131.033997, 18.0], [143.0345, 24.0], [161.044601, 33.0], [173.044601, 19.0], [173.529602, 19.0], [173.547897, 62.0], [175.022202, 12.0], [179.054993, 101.0], [191.018997, 30.0], [191.054993, 999.0], [191.072906, 13.0], [192.058701, 37.0], [313.053589, 12.0], [341.107605, 527.0], [342.110199, 31.0], [387.089203, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Phe (delta mass: 345.2266 Da; putative annotation: N/A; putative formula: C16H31N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.367000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200506_neg_2:scan:856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321754", "EXTRACTSCAN": "215", "SCANS": "215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0390000000-fca617f3f067899ff94c"}, "peaks": [[91.053802, 12.0], [115.086304, 267.0], [127.049896, 19.0], [128.033997, 18.0], [130.086197, 30.0], [144.076202, 14.0], [147.0439, 93.0], [164.070404, 53.0], [199.180695, 20.0], [219.149399, 36.0], [243.171005, 194.0], [244.174698, 17.0], [257.093201, 11.0], [263.139893, 999.0], [264.143799, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100736 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate|ZMP|AICAR|AICAR monophosphate|Z-nucleotide|AICAriboside 5'-monophosphate|N1-(beta-D-5'-Phosphoribofuranosyl)-5-aminoimidazole-4-c (delta mass: 67.9888 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_A9_n:scan:21", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321755", "EXTRACTSCAN": "216", "SCANS": "216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9314000000-547e3123763d007c3e11"}, "peaks": [[51.883801, 22.0], [55.788601, 25.0], [60.689899, 25.0], [65.2024, 27.0], [78.957802, 999.0], [80.690697, 26.0], [87.522202, 27.0], [96.304802, 30.0], [96.968498, 488.0], [114.5746, 29.0], [125.045898, 307.0], [128.268799, 29.0], [138.979401, 59.0], [150.979706, 69.0], [165.905197, 33.0], [192.990204, 66.0], [211.001205, 211.0], [231.889694, 33.0], [265.698395, 31.0], [320.253204, 32.0], [337.056793, 622.0], [354.7883, 31.0], [359.03891, 125.0], [387.03421, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 97.9767 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321756", "EXTRACTSCAN": "217", "SCANS": "217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-ec1ac3578b28b186c61d"}, "peaks": [[75.008301, 100.0], [78.958603, 65.0], [80.916397, 17.0], [87.0084, 24.0], [96.9599, 95.0], [99.008698, 13.0], [105.019096, 12.0], [110.985298, 158.0], [129.019394, 59.0], [147.029999, 36.0], [165.040497, 999.0], [166.0439, 70.0], [167.0448, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_86RZM_GW-11047-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run534:scan:4494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321757", "EXTRACTSCAN": "218", "SCANS": "218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-350cbe92764206ba12e3"}, "peaks": [[56.110901, 27.0], [57.306301, 25.0], [59.013, 70.0], [66.940903, 33.0], [69.620399, 34.0], [71.013298, 48.0], [89.0242, 85.0], [91.1465, 31.0], [99.439796, 34.0], [101.0243, 86.0], [101.611099, 34.0], [110.708199, 37.0], [115.700699, 34.0], [140.744293, 34.0], [142.959396, 40.0], [163.061996, 56.0], [168.914307, 34.0], [181.071793, 999.0], [198.918106, 30.0], [223.783005, 36.0], [241.218201, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 59.6211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000789:scan:2950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321758", "EXTRACTSCAN": "219", "SCANS": "219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2509000000-b7993fd5495e5c8a6fd6"}, "peaks": [[59.012402, 71.0], [66.197304, 12.0], [71.012299, 48.0], [87.0075, 11.0], [89.022797, 152.0], [101.023003, 44.0], [113.023201, 41.0], [119.033501, 82.0], [131.0336, 16.0], [143.033997, 42.0], [149.044403, 13.0], [161.0448, 66.0], [179.055603, 278.0], [341.108093, 999.0], [400.30719, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 197.0449 Da; putative annotation: N/A; putative formula: C8H3N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_41_05:scan:10683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321759", "EXTRACTSCAN": "220", "SCANS": "220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07il-9500000000-662f1e41221ff8f5b275"}, "peaks": [[50.536098, 102.0], [53.2966, 103.0], [54.5923, 108.0], [55.313499, 84.0], [56.218102, 91.0], [59.0121, 711.0], [61.0891, 94.0], [61.9034, 91.0], [62.039501, 90.0], [67.873703, 100.0], [67.929703, 96.0], [67.981903, 572.0], [71.012199, 622.0], [79.992599, 92.0], [85.573303, 83.0], [89.022797, 999.0], [91.250198, 114.0], [92.705803, 100.0], [97.028099, 150.0], [98.039703, 96.0], [100.039001, 100.0], [101.023102, 200.0], [102.753601, 94.0], [112.519302, 89.0], [113.023102, 183.0], [115.038803, 163.0], [119.034203, 91.0], [128.428101, 80.0], [129.265198, 88.0], [142.049896, 516.0], [152.931595, 101.0], [160.060699, 639.0], [169.512497, 90.0], [179.055801, 212.0], [218.089996, 103.0], [275.790588, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Hydroxyphenyllactic acid (delta mass: 204.0401 Da; putative annotation: N/A; putative formula: C15H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:35:scan:3089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321760", "EXTRACTSCAN": "221", "SCANS": "221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0901000000-0812ece3b1c760906652"}, "peaks": [[72.993401, 34.0], [119.051003, 95.0], [134.037796, 11.0], [135.045593, 170.0], [163.039001, 362.0], [181.048706, 999.0], [203.031204, 60.0], [385.090698, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosamine 6-phosphate (delta mass: 190.0943 Da; putative annotation: N/A; putative formula: C9H19PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_A1-A12_NEG:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321761", "EXTRACTSCAN": "222", "SCANS": "222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9120000000-7a8b5278c59b9bc67e0b"}, "peaks": [[78.958603, 195.0], [96.963898, 16.0], [96.965797, 52.0], [96.969002, 999.0], [138.980392, 53.0], [173.521805, 50.0], [199.000702, 148.0], [240.0271, 152.0], [258.037598, 211.0], [274.902802, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 240.0841 Da; putative annotation: N/A; putative formula: C8H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:4589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321762", "EXTRACTSCAN": "223", "SCANS": "223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-18ee5cce342ca3dfe77a"}, "peaks": [[85.029198, 92.0], [87.008499, 21.0], [93.0345, 34.0], [111.045097, 14.0], [127.039902, 24.0], [173.044907, 16.0], [191.056198, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:1235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321763", "EXTRACTSCAN": "224", "SCANS": "224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0900000000-f8ba5495bb72aab830e9"}, "peaks": [[72.9935, 65.0], [116.0494, 367.0], [128.047195, 557.0], [130.066193, 432.0], [158.063705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 123.9475 Da; putative annotation: N/A; putative formula: C2H4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2549:scan:2196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321764", "EXTRACTSCAN": "225", "SCANS": "225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-4860553bd14ec4838f5d"}, "peaks": [[116.050301, 88.0], [131.037292, 15.0], [132.045105, 25.0], [159.032501, 50.0], [159.553802, 13.0], [160.039398, 999.0], [204.029404, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_2RM_BESC-13-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run853:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321765", "EXTRACTSCAN": "226", "SCANS": "226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-5e50f5e7f52421d371fa"}, "peaks": [[59.013699, 53.0], [71.013702, 52.0], [73.029404, 12.0], [85.029404, 13.0], [89.024399, 60.0], [101.024399, 73.0], [113.024498, 10.0], [119.035004, 15.0], [163.061203, 27.0], [181.071503, 999.0], [181.080399, 15.0], [181.086105, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Robinetin CollisionEnergy:102040 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool6_20230523065023:scan:2644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321766", "EXTRACTSCAN": "227", "SCANS": "227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0509000000-b3dd93f1b46b2b32fc5f"}, "peaks": [[83.012802, 21.0], [102.2547, 16.0], [107.013, 38.0], [121.028397, 44.0], [140.215195, 17.0], [140.672806, 18.0], [147.579803, 17.0], [151.002899, 313.0], [178.997894, 169.0], [194.291901, 18.0], [224.986893, 33.0], [244.985901, 18.0], [297.245087, 16.0], [300.994812, 24.0], [301.0354, 999.0], [301.075104, 39.0], [323.0159, 24.0], [341.0159, 39.0], [350.358704, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-methionine (delta mass: 213.0441 Da; putative annotation: N/A; putative formula: C13H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3E:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321767", "EXTRACTSCAN": "228", "SCANS": "228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-4cd8d21f8684fcedc137"}, "peaks": [[60.442699, 10.0], [84.044998, 29.0], [88.074203, 11.0], [98.060898, 56.0], [112.040001, 29.0], [142.050705, 290.0], [148.043396, 345.0], [173.458893, 51.0], [190.054001, 999.0], [209.743896, 10.0], [403.097412, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 230.0166 Da; putative annotation: N/A; putative formula: C9H11O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH6-0803-NEG:scan:2185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321768", "EXTRACTSCAN": "229", "SCANS": "229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-2dfb722a5dc55a9b32dd"}, "peaks": [[78.9618, 35.0], [96.968399, 24.0], [211.0, 32.0], [229.003799, 13.0], [229.015396, 73.0], [306.071808, 46.0], [346.020599, 49.0], [346.054108, 999.0], [346.083405, 17.0], [478.085602, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 342.1154 Da; putative annotation: N/A; putative formula: C17H18N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_A8_172:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321769", "EXTRACTSCAN": "230", "SCANS": "230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-9605001000-df95ee0bbd5b2bebab09"}, "peaks": [[56.813499, 95.0], [59.012901, 710.0], [71.013, 350.0], [73.028801, 200.0], [89.024002, 344.0], [97.029602, 132.0], [98.059402, 111.0], [101.023903, 284.0], [113.731796, 136.0], [119.034698, 221.0], [151.972702, 129.0], [161.044998, 344.0], [179.055298, 291.0], [313.541595, 145.0], [341.109802, 999.0], [503.001495, 140.0], [609.486572, 178.0], [630.497681, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 338.0644 Da; putative annotation: N/A; putative formula: C8H14N6O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321770", "EXTRACTSCAN": "231", "SCANS": "231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0409001000-db033d9d6fa30f3060a8"}, "peaks": [[108.022301, 40.0], [109.0299, 55.0], [151.041199, 11.0], [152.012207, 215.0], [153.020004, 157.0], [165.020401, 21.0], [315.073608, 999.0], [337.047485, 13.0], [653.134827, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 250.1235 Da; putative annotation: N/A; putative formula: C13H19N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321771", "EXTRACTSCAN": "232", "SCANS": "232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8961000000-c4f51c5aad659bbeb285"}, "peaks": [[54.758301, 183.0], [59.014, 999.0], [71.014801, 481.0], [89.025002, 621.0], [101.0252, 381.0], [112.6213, 217.0], [113.025398, 257.0], [119.0364, 349.0], [149.046005, 226.0], [161.136093, 322.0], [166.403595, 169.0], [187.113693, 411.0], [205.124298, 623.0], [229.124298, 347.0], [249.114594, 732.0], [327.053009, 429.0], [429.181488, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 351.0479 Da; putative annotation: N/A; putative formula: C21H11N3O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH2_2:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321772", "EXTRACTSCAN": "233", "SCANS": "233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-0966000000-e79def3df93e13f3b36f"}, "peaks": [[58.028198, 13.0], [71.438202, 12.0], [71.687401, 25.0], [74.0233, 71.0], [78.957397, 23.0], [84.738098, 14.0], [86.023598, 55.0], [99.054604, 28.0], [128.034302, 521.0], [129.037903, 22.0], [143.044495, 734.0], [144.049393, 13.0], [145.059906, 37.0], [146.044403, 78.0], [153.065903, 49.0], [160.005707, 333.0], [166.098694, 32.0], [166.873001, 13.0], [167.044907, 50.0], [171.076904, 12.0], [177.032593, 134.0], [179.044907, 231.0], [181.061493, 18.0], [185.054901, 45.0], [197.056, 78.0], [205.744507, 12.0], [210.089203, 298.0], [211.092194, 13.0], [213.034195, 18.0], [228.098694, 15.0], [229.467407, 15.0], [231.0448, 14.0], [238.0802, 25.0], [242.077606, 22.0], [253.028107, 27.0], [254.077499, 471.0], [255.082993, 20.0], [272.087189, 605.0], [273.090515, 34.0], [275.728912, 12.0], [288.066589, 151.0], [294.070404, 67.0], [306.078308, 999.0], [307.079712, 64.0], [328.060394, 568.0], [329.060608, 38.0], [350.038605, 20.0], [424.808502, 12.0], [437.432007, 14.0], [552.465576, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 79.4334 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S027:scan:3722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321773", "EXTRACTSCAN": "234", "SCANS": "234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0980000000-8352cca231dfc472cf9f"}, "peaks": [[102.0504, 80.0], [113.024597, 85.0], [123.042999, 177.0], [150.057495, 585.0], [168.071396, 413.0], [236.057602, 122.0], [244.084793, 185.0], [246.093796, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-indol-4-ol (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:PLASMA_Frag_neg_NEG:scan:1888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321774", "EXTRACTSCAN": "235", "SCANS": "235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-d36f3a96f9045fa18949"}, "peaks": [[68.995102, 13.0], [68.9953, 11.0], [79.955597, 17.0], [79.955902, 66.0], [79.956299, 161.0], [79.956596, 265.0], [79.956902, 305.0], [79.957298, 216.0], [79.957603, 117.0], [79.958, 36.0], [79.958298, 10.0], [80.963799, 11.0], [80.964104, 26.0], [80.964401, 41.0], [80.964798, 45.0], [80.965103, 30.0], [80.9655, 15.0], [104.0495, 19.0], [104.050003, 32.0], [104.050499, 42.0], [104.051003, 32.0], [104.051498, 18.0], [131.035599, 20.0], [131.036301, 59.0], [131.037003, 100.0], [131.037704, 126.0], [131.038406, 94.0], [131.039093, 54.0], [131.039795, 17.0], [132.042801, 63.0], [132.043503, 223.0], [132.044205, 539.0], [132.044907, 879.0], [132.045593, 999.0], [132.046402, 698.0], [132.047104, 373.0], [132.047806, 112.0], [132.048492, 33.0], [132.049194, 19.0], [132.050003, 14.0], [133.046494, 10.0], [133.047195, 35.0], [133.047897, 67.0], [133.048706, 98.0], [133.049393, 88.0], [133.050095, 54.0], [133.050797, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epigallocatechin (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_EGC:scan:863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321775", "EXTRACTSCAN": "236", "SCANS": "236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-0923000000-bc46030b83d13b7acb22"}, "peaks": [[57.033401, 16.0], [76.2649, 11.0], [81.033501, 11.0], [83.012604, 11.0], [95.048897, 13.0], [97.028397, 19.0], [109.028198, 47.0], [111.044098, 46.0], [123.007896, 28.0], [123.0439, 12.0], [125.0233, 974.0], [137.0233, 262.0], [139.039001, 226.0], [151.0392, 24.0], [159.044296, 11.0], [161.0233, 25.0], [164.010696, 48.0], [165.018402, 304.0], [166.025696, 12.0], [167.033997, 293.0], [173.059799, 11.0], [175.039001, 14.0], [175.075302, 14.0], [177.018204, 19.0], [177.054993, 55.0], [178.026505, 12.0], [179.034103, 333.0], [189.055099, 12.0], [191.070602, 32.0], [201.054901, 19.0], [203.034393, 46.0], [204.042206, 47.0], [215.070099, 13.0], [217.7043, 36.0], [218.057098, 16.0], [219.041397, 11.0], [219.065796, 237.0], [221.044998, 112.0], [233.081696, 13.0], [237.076599, 21.0], [243.066193, 27.0], [247.023499, 10.0], [261.076508, 107.0], [263.056213, 13.0], [287.056, 16.0], [305.066406, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 86.0371 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB44_D_Mycobacterium_sp_URHB0044______Run209:scan:3632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321776", "EXTRACTSCAN": "237", "SCANS": "237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-786dde2ec2245952095e"}, "peaks": [[51.5019, 114.0], [57.5625, 108.0], [59.012402, 728.0], [71.012497, 601.0], [71.326797, 136.0], [72.608803, 124.0], [85.028198, 692.0], [89.023102, 999.0], [96.246201, 119.0], [101.023201, 265.0], [113.023499, 147.0], [119.0336, 283.0], [134.094406, 117.0], [139.215103, 125.0], [140.060898, 157.0], [183.434402, 155.0], [204.494797, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Arabitol (delta mass: 45.833 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.894000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_2:scan:550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321777", "EXTRACTSCAN": "238", "SCANS": "238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-f80795608f1bd9d9a7f5"}, "peaks": [[59.013699, 39.0], [71.013802, 65.0], [73.029297, 12.0], [78.959, 106.0], [89.024399, 95.0], [96.969498, 26.0], [98.973801, 23.0], [101.0243, 79.0], [113.024498, 11.0], [119.034897, 18.0], [131.035004, 15.0], [133.050598, 17.0], [151.061203, 999.0], [152.893799, 10.0], [152.894806, 11.0], [152.904495, 396.0], [196.894608, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 314.1212 Da; putative annotation: N/A; putative formula: C11H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:4838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321778", "EXTRACTSCAN": "239", "SCANS": "239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-bb5b5f3844f9949f05d6"}, "peaks": [[71.013298, 12.0], [85.029099, 91.0], [87.008499, 18.0], [93.0345, 36.0], [111.044998, 10.0], [127.040001, 28.0], [173.045593, 11.0], [191.056107, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 411.0279 Da; putative annotation: N/A; putative formula: C18H13N5OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "602.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321779", "EXTRACTSCAN": "240", "SCANS": "240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0900000000-a5d4f1dfbdd62852c8d5"}, "peaks": [[67.077797, 27.0], [67.0783, 24.0], [85.028297, 25.0], [85.028999, 38.0], [85.0298, 36.0], [87.007401, 45.0], [87.008202, 70.0], [87.008904, 69.0], [87.009697, 45.0], [96.958, 29.0], [96.9589, 53.0], [96.959801, 75.0], [96.960701, 65.0], [96.961601, 40.0], [96.968803, 27.0], [96.969704, 29.0], [111.003998, 24.0], [111.005096, 76.0], [111.006203, 241.0], [111.007401, 443.0], [111.008499, 628.0], [111.009598, 547.0], [111.010696, 332.0], [111.011803, 134.0], [111.012901, 34.0], [129.018799, 34.0], [129.020203, 35.0], [173.005295, 35.0], [173.007507, 57.0], [173.009598, 64.0], [173.011795, 43.0], [191.009399, 37.0], [191.011902, 137.0], [191.014404, 426.0], [191.016907, 747.0], [191.019394, 999.0], [191.021896, 805.0], [191.024399, 478.0], [191.026901, 173.0], [191.029404, 47.0], [192.022507, 26.0], [263.945801, 28.0], [263.949799, 36.0], [263.953888, 27.0], [388.028198, 38.0], [388.035492, 57.0], [388.042694, 53.0], [388.049988, 33.0], [403.294189, 25.0], [403.301788, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coumatetralyl (delta mass: 67.9033 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:4970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321780", "EXTRACTSCAN": "241", "SCANS": "241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-80e6d4c1ca7f40110cd2"}, "peaks": [[85.029297, 115.0], [93.034401, 12.0], [104.953697, 54.0], [106.042297, 77.0], [119.050102, 28.0], [135.044907, 68.0], [138.031998, 38.0], [141.070908, 281.0], [187.039902, 47.0], [208.574905, 24.0], [219.081299, 45.0], [245.097305, 11.0], [247.112701, 251.0], [263.107208, 24.0], [291.1026, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 87.9794 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ137_neg_1:scan:2140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321781", "EXTRACTSCAN": "242", "SCANS": "242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-0910000000-a0e0d5d2b9ea02a045d4"}, "peaks": [[59.012699, 14.0], [65.038696, 82.0], [67.017998, 32.0], [93.033798, 70.0], [96.959198, 27.0], [109.019798, 21.0], [109.028603, 912.0], [109.035599, 16.0], [109.0373, 25.0], [135.008194, 84.0], [137.023605, 625.0], [137.033493, 12.0], [137.059998, 10.0], [137.096298, 34.0], [153.091003, 12.0], [153.128403, 15.0], [163.111893, 25.0], [178.997192, 13.0], [181.013794, 999.0], [181.029099, 19.0], [181.085999, 26.0], [181.122696, 58.0], [207.102097, 11.0], [224.979507, 14.0], [225.003906, 167.0], [225.078598, 81.0], [225.112198, 88.0], [225.148804, 60.0], [225.277695, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ingliforib (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_505:scan:7740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321782", "EXTRACTSCAN": "243", "SCANS": "243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000900000-c74e48be2d2db81f204c"}, "peaks": [[50.6814, 27.0], [50.684101, 28.0], [91.9095, 15.0], [193.017395, 29.0], [325.07489, 46.0], [456.133514, 999.0], [478.116791, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 89.0472 Da; putative annotation: N/A; putative formula: C3H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-1-E218_IR002__147:scan:4626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321783", "EXTRACTSCAN": "244", "SCANS": "244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059f-9303000000-a24f779e979cd3d0f526"}, "peaks": [[50.498299, 25.0], [58.004299, 29.0], [59.0121, 797.0], [71.0121, 661.0], [71.668404, 22.0], [83.012398, 27.0], [85.027397, 38.0], [87.007004, 44.0], [88.002197, 55.0], [88.038597, 302.0], [89.022598, 659.0], [92.569199, 23.0], [95.012199, 53.0], [101.022598, 440.0], [113.022598, 278.0], [119.033302, 129.0], [143.033203, 39.0], [179.054993, 57.0], [201.467194, 28.0], [341.108093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU022052 Labetalol|2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:6150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321784", "EXTRACTSCAN": "245", "SCANS": "245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0419000000-697022c2c9722bcc4e97"}, "peaks": [[50.2481, 27.0], [51.5858, 25.0], [60.065102, 30.0], [67.0243, 28.0], [78.687103, 27.0], [102.948898, 82.0], [112.736603, 34.0], [131.037994, 46.0], [132.045502, 65.0], [146.938599, 166.0], [149.048294, 41.0], [168.989502, 44.0], [176.059402, 208.0], [266.155609, 83.0], [291.149994, 208.0], [309.161194, 999.0], [309.197388, 33.0], [327.171509, 271.0], [347.550598, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole (delta mass: 289.0949 Da; putative annotation: N/A; putative formula: C15H15NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_505:scan:7563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321785", "EXTRACTSCAN": "246", "SCANS": "246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-ec29f7ff5c916ac503ce"}, "peaks": [[66.532097, 33.0], [66.702202, 27.0], [67.424896, 23.0], [68.303398, 23.0], [71.013496, 45.0], [73.7565, 27.0], [91.911003, 35.0], [99.926102, 33.0], [104.050598, 176.0], [120.045502, 30.0], [131.037903, 393.0], [132.045593, 999.0], [132.055695, 48.0], [144.045395, 44.0], [148.040894, 33.0], [151.858307, 24.0], [228.901001, 27.0], [314.522186, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 342.1169 Da; putative annotation: N/A; putative formula: C15H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E1_NEG:scan:106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321786", "EXTRACTSCAN": "247", "SCANS": "247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8309000000-432cc08ec60437f8f058"}, "peaks": [[58.004601, 12.0], [59.012501, 438.0], [71.012398, 252.0], [72.991699, 20.0], [73.028099, 11.0], [83.012497, 16.0], [85.028099, 46.0], [87.007301, 14.0], [89.023003, 146.0], [95.012398, 15.0], [101.023003, 109.0], [113.022903, 69.0], [119.033501, 64.0], [131.033203, 10.0], [143.033401, 16.0], [161.043793, 21.0], [179.054901, 107.0], [341.108307, 999.0], [342.112305, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 212.0686 Da; putative annotation: N/A; putative formula: C10H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:1677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321787", "EXTRACTSCAN": "248", "SCANS": "248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l6r-9611000000-d64fe8cbb831a7453ce0"}, "peaks": [[51.697201, 111.0], [59.012501, 999.0], [69.839699, 427.0], [71.012398, 741.0], [72.0187, 119.0], [76.611298, 116.0], [85.028099, 266.0], [87.721497, 104.0], [89.023003, 493.0], [96.780602, 173.0], [97.028, 148.0], [101.023102, 446.0], [113.022697, 238.0], [119.0336, 433.0], [125.023003, 420.0], [135.874893, 108.0], [153.0177, 539.0], [168.040405, 123.0], [172.033096, 127.0], [179.055298, 162.0], [221.065704, 293.0], [275.197906, 125.0], [323.097198, 671.0], [504.077087, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 35.9401 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0089_1:scan:4001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321788", "EXTRACTSCAN": "249", "SCANS": "249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9710000000-cdcb999d873f4aa8d9fd"}, "peaks": [[52.989498, 21.0], [53.7995, 23.0], [53.907299, 21.0], [59.011101, 39.0], [59.0126, 576.0], [62.581799, 26.0], [70.953499, 22.0], [71.012703, 583.0], [80.882698, 22.0], [87.007599, 357.0], [89.0233, 999.0], [99.0075, 100.0], [101.023102, 178.0], [108.044502, 26.0], [112.688004, 25.0], [113.0233, 161.0], [115.002602, 190.0], [116.717598, 22.0], [117.017799, 27.0], [119.033699, 63.0], [121.436302, 29.0], [122.451302, 25.0], [122.8936, 21.0], [128.496002, 24.0], [131.033798, 72.0], [132.011505, 239.0], [133.136505, 24.0], [142.997498, 77.0], [143.033707, 83.0], [143.117599, 49.0], [147.065506, 56.0], [148.042892, 247.0], [149.044601, 29.0], [153.4328, 24.0], [154.013504, 31.0], [157.752304, 25.0], [161.008301, 233.0], [161.044296, 77.0], [176.946503, 26.0], [179.055405, 296.0], [185.750198, 23.0], [214.071701, 28.0], [215.032196, 199.0], [215.066406, 47.0], [215.103394, 47.0], [215.139404, 65.0], [215.322006, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 298.1567 Da; putative annotation: N/A; putative formula: C19H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096840_n:scan:1129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321789", "EXTRACTSCAN": "250", "SCANS": "250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07br-9811000000-97da06464aa5921c4305"}, "peaks": [[59.012299, 999.0], [61.772598, 186.0], [71.0121, 523.0], [77.454498, 170.0], [85.028099, 313.0], [86.876701, 182.0], [89.022797, 777.0], [89.119102, 167.0], [94.198196, 176.0], [101.023003, 673.0], [113.022903, 735.0], [119.033501, 496.0], [121.027901, 285.0], [145.007996, 224.0], [147.2005, 190.0], [159.005905, 279.0], [181.286102, 198.0], [187.4272, 210.0], [197.893097, 164.0], [209.078705, 258.0], [221.311005, 204.0], [282.262695, 208.0], [315.160889, 564.0], [477.213806, 308.0], [639.264587, 377.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 144.042 Da; putative annotation: \"\"1,6-ANHYDRO-B-GLUCOSE\"\"; putative formula: C6H8O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321790", "EXTRACTSCAN": "251", "SCANS": "251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9612300000-e18c0e11e444a8ecfcad"}, "peaks": [[53.905102, 28.0], [53.9076, 31.0], [55.018299, 28.0], [57.033798, 36.0], [59.0103, 23.0], [59.013302, 706.0], [60.354801, 13.0], [71.013397, 404.0], [72.9925, 16.0], [73.029297, 80.0], [75.937698, 13.0], [83.013603, 41.0], [85.029198, 176.0], [87.0084, 43.0], [87.408401, 15.0], [89.0186, 17.0], [89.0242, 506.0], [92.197304, 15.0], [95.013702, 46.0], [97.029404, 40.0], [99.0084, 59.0], [101.019203, 12.0], [101.0243, 438.0], [101.030998, 21.0], [113.024498, 329.0], [119.035004, 269.0], [125.024498, 66.0], [127.450897, 14.0], [131.035004, 52.0], [143.034698, 69.0], [159.029907, 16.0], [161.045593, 181.0], [179.056198, 174.0], [179.613998, 14.0], [198.161499, 20.0], [221.066605, 383.0], [221.087204, 29.0], [245.065994, 18.0], [263.076294, 20.0], [305.088409, 25.0], [314.864014, 17.0], [323.098114, 462.0], [383.121094, 82.0], [467.14209, 36.0], [485.150787, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_E1_F2:scan:516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321791", "EXTRACTSCAN": "252", "SCANS": "252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1920000000-cf2e91bfd442a87f84a4"}, "peaks": [[50.702702, 49.0], [52.242901, 51.0], [56.658501, 60.0], [61.505699, 48.0], [63.468498, 50.0], [74.691498, 58.0], [80.616798, 58.0], [83.401901, 53.0], [91.681099, 47.0], [103.4925, 57.0], [125.639099, 56.0], [138.622696, 51.0], [139.010696, 49.0], [144.044601, 77.0], [145.052505, 89.0], [146.060593, 304.0], [148.816696, 54.0], [159.055695, 105.0], [173.455704, 127.0], [173.464798, 162.0], [177.612595, 65.0], [190.050598, 999.0], [196.917206, 58.0], [203.0327, 67.0], [207.000305, 62.0], [216.059097, 64.0], [228.007004, 304.0], [243.279907, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 354.096 Da; putative annotation: N/A; putative formula: C17H22O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321792", "EXTRACTSCAN": "253", "SCANS": "253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0906000000-ad4c756a43d11c5e46dd"}, "peaks": [[68.106697, 27.0], [135.044006, 52.0], [137.023193, 21.0], [155.033905, 29.0], [173.044907, 603.0], [179.034302, 420.0], [191.038101, 14.0], [191.055496, 232.0], [353.088196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-aspartic acid (delta mass: 172.0181 Da; putative annotation: N/A; putative formula: C9H5N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:1823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321793", "EXTRACTSCAN": "254", "SCANS": "254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-e281143bacca5f38d6ec"}, "peaks": [[59.012798, 15.0], [78.959297, 40.0], [88.041199, 68.0], [96.994797, 19.0], [112.039398, 16.0], [114.019203, 89.0], [115.002197, 11.0], [115.007103, 21.0], [130.051895, 109.0], [132.034607, 13.0], [156.033493, 64.0], [171.008102, 168.0], [174.0439, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic Acid (delta mass: 633.5744 Da; putative annotation: N/A; putative formula: C41H71N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "934.573000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321794", "EXTRACTSCAN": "255", "SCANS": "255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0059001000-76fd6c023e24c7d28e24"}, "peaks": [[123.008797, 10.0], [145.029495, 19.0], [157.029602, 12.0], [163.0401, 11.0], [173.024399, 26.0], [185.024399, 32.0], [189.019302, 13.0], [199.003693, 12.0], [200.011398, 12.0], [201.019302, 46.0], [202.023102, 13.0], [203.035004, 17.0], [214.998596, 16.0], [217.014099, 17.0], [226.998596, 23.0], [228.005707, 11.0], [229.014206, 89.0], [230.018494, 17.0], [230.9935, 37.0], [231.029694, 19.0], [242.9935, 16.0], [245.009094, 37.0], [247.024704, 17.0], [257.009186, 62.0], [258.014313, 16.0], [258.988403, 10.0], [270.988403, 33.0], [273.003998, 20.0], [274.011108, 13.0], [275.019714, 72.0], [276.023102, 14.0], [283.996185, 39.0], [286.983307, 68.0], [287.987091, 14.0], [298.983704, 27.0], [299.991394, 81.0], [300.998688, 999.0], [302.002014, 209.0], [314.978394, 93.0], [315.984894, 63.0], [316.99231, 25.0], [631.057373, 17.0], [633.072876, 94.0], [634.076416, 46.0], [897.041382, 15.0], [898.044617, 16.0], [933.0625, 22.0], [934.067078, 31.0], [934.571899, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic Acid (delta mass: 633.4057 Da; putative annotation: N/A; putative formula: C38H56N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "934.405000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321795", "EXTRACTSCAN": "256", "SCANS": "256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0059000000-2c92afa398d9fe173e49"}, "peaks": [[145.029495, 21.0], [157.029495, 12.0], [163.0401, 11.0], [173.024399, 29.0], [185.024399, 35.0], [189.019302, 14.0], [191.035004, 11.0], [199.003693, 12.0], [200.011398, 13.0], [201.019302, 50.0], [202.0233, 10.0], [203.034897, 18.0], [214.998596, 17.0], [217.014099, 18.0], [226.998703, 24.0], [228.005905, 12.0], [229.014206, 95.0], [230.018707, 13.0], [230.9935, 38.0], [231.029694, 18.0], [242.9935, 18.0], [245.009003, 40.0], [247.024796, 16.0], [257.009186, 66.0], [258.015015, 15.0], [270.988495, 30.0], [273.004089, 21.0], [274.011292, 13.0], [275.019714, 74.0], [276.023285, 10.0], [283.996307, 45.0], [286.983398, 70.0], [298.983887, 28.0], [299.991608, 78.0], [300.998688, 999.0], [302.002106, 152.0], [314.978485, 95.0], [315.985199, 59.0], [316.992889, 22.0], [469.005096, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.0099 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_06:scan:4256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321796", "EXTRACTSCAN": "257", "SCANS": "257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-9400000000-b316cb3a596a8282904a"}, "peaks": [[50.359699, 89.0], [56.104599, 97.0], [59.012299, 730.0], [62.949001, 99.0], [68.068802, 101.0], [71.012199, 794.0], [75.609703, 92.0], [81.768997, 123.0], [89.022797, 999.0], [101.023102, 126.0], [103.060799, 99.0], [113.023102, 127.0], [133.013, 511.0], [179.054901, 167.0], [199.206497, 496.0], [242.390793, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321797", "EXTRACTSCAN": "258", "SCANS": "258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9401000000-8abe0e8c4b7cf481d19e"}, "peaks": [[57.0336, 25.0], [59.012798, 733.0], [69.0336, 208.0], [71.008499, 29.0], [71.012802, 526.0], [72.992104, 72.0], [73.028198, 53.0], [75.007698, 383.0], [85.028503, 164.0], [87.007896, 117.0], [87.0438, 25.0], [89.017097, 21.0], [89.023399, 999.0], [89.0299, 20.0], [91.930397, 19.0], [95.012703, 56.0], [97.028503, 768.0], [99.008003, 135.0], [101.016701, 18.0], [101.023399, 156.0], [111.007599, 43.0], [111.044403, 18.0], [113.015404, 23.0], [113.023399, 229.0], [115.039101, 44.0], [117.018097, 28.0], [119.033699, 29.0], [123.007698, 47.0], [128.034302, 52.0], [129.018295, 201.0], [129.037704, 33.0], [131.023697, 24.0], [131.033997, 280.0], [141.018402, 334.0], [141.030701, 24.0], [147.028305, 27.0], [147.956802, 19.0], [149.0448, 151.0], [159.029205, 71.0], [161.044907, 90.0], [177.039795, 159.0], [191.055496, 76.0], [249.061295, 54.0], [263.019592, 36.0], [264.981903, 26.0], [267.074097, 18.0], [273.062714, 25.0], [291.072601, 139.0], [309.041992, 30.0], [309.082611, 794.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:3384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321798", "EXTRACTSCAN": "259", "SCANS": "259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9220000000-7af8e2b5f4989e149748"}, "peaks": [[59.012901, 505.0], [59.508701, 112.0], [71.012901, 667.0], [72.991997, 95.0], [76.347198, 95.0], [85.028297, 156.0], [87.007896, 254.0], [89.023499, 999.0], [101.023804, 202.0], [101.035004, 100.0], [101.712601, 123.0], [113.023003, 164.0], [155.070206, 123.0], [163.060593, 183.0], [222.776306, 115.0], [248.972, 111.0], [249.098999, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hyperin (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:8755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321799", "EXTRACTSCAN": "260", "SCANS": "260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009300000-72a68bc771a7bebeb0e0"}, "peaks": [[51.454498, 13.0], [51.4557, 15.0], [91.913399, 13.0], [125.024101, 15.0], [151.003296, 83.0], [169.014206, 41.0], [178.998306, 56.0], [255.029495, 35.0], [271.024811, 65.0], [300.027405, 999.0], [301.034698, 684.0], [302.038513, 112.0], [303.040894, 14.0], [323.017212, 13.0], [463.087799, 486.0], [464.0914, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321800", "EXTRACTSCAN": "261", "SCANS": "261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-d7c5b71e1b4595dfc236"}, "peaks": [[41.997398, 19.0], [44.995399, 16.0], [61.987202, 19.0], [62.962502, 16.0], [71.012901, 16.0], [79.712898, 16.0], [79.954002, 38.0], [80.958702, 38.0], [96.961502, 16.0], [108.016502, 16.0], [110.026802, 16.0], [110.982697, 16.0], [118.0243, 19.0], [122.022697, 16.0], [125.904602, 16.0], [126.177597, 16.0], [126.900101, 16.0], [130.029999, 16.0], [131.033493, 94.0], [132.042496, 56.0], [134.002197, 16.0], [138.998398, 16.0], [143.6091, 16.0], [144.038895, 56.0], [146.058105, 287.0], [153.019608, 19.0], [154.997299, 16.0], [158.017807, 16.0], [161.040695, 19.0], [162.021301, 19.0], [172.046295, 19.0], [175.025101, 56.0], [176.146103, 16.0], [176.295395, 16.0], [178.006897, 16.0], [188.027405, 16.0], [189.471603, 16.0], [190.0466, 999.0], [190.240402, 16.0], [190.787399, 16.0], [190.9505, 16.0], [191.772903, 16.0], [197.022095, 16.0], [197.673706, 16.0], [201.633194, 16.0], [206.1241, 16.0], [226.020905, 19.0], [231.815002, 16.0], [270.014801, 19.0], [270.127899, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TRYPTAMINE (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS265:Person01_blood_youth_NEG:scan:329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321801", "EXTRACTSCAN": "262", "SCANS": "262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-2ee93af119937a0770c6"}, "peaks": [[58.2225, 11.0], [64.485497, 12.0], [64.485901, 14.0], [64.486298, 11.0], [109.9104, 11.0], [109.911301, 26.0], [109.912201, 33.0], [109.913002, 27.0], [109.913902, 16.0], [116.047798, 29.0], [116.048798, 119.0], [116.049698, 246.0], [116.050697, 332.0], [116.051598, 312.0], [116.052498, 201.0], [116.053497, 78.0], [128.254807, 10.0], [130.065704, 11.0], [130.066803, 12.0], [130.087006, 15.0], [130.088104, 15.0], [142.063202, 50.0], [142.064499, 115.0], [142.065796, 168.0], [142.067093, 171.0], [142.068298, 122.0], [142.069595, 56.0], [142.070908, 11.0], [159.085907, 11.0], [159.087402, 37.0], [159.088898, 251.0], [159.0905, 616.0], [159.091995, 942.0], [159.093506, 999.0], [159.095001, 745.0], [159.096497, 368.0], [159.098007, 95.0], [173.046005, 13.0], [173.047699, 15.0], [173.049393, 13.0], [173.054596, 30.0], [173.056305, 43.0], [173.057999, 42.0], [173.059692, 27.0], [194.852295, 10.0], [197.236404, 22.0], [197.238495, 31.0], [197.240601, 31.0], [197.242706, 20.0], [203.081696, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Leu (delta mass: 244.1783 Da; putative annotation: N/A; putative formula: C12H24N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_04_serum_04_1775:scan:671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321802", "EXTRACTSCAN": "263", "SCANS": "263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-96688fafb14ab6ac8e7d"}, "peaks": [[82.066101, 14.0], [129.103302, 13.0], [130.087296, 166.0], [173.470596, 12.0], [182.154999, 21.0], [199.181595, 150.0], [202.078796, 29.0], [243.124695, 13.0], [243.171295, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000339 Tryptophan (delta mass: 43.0516 Da; putative annotation: N/A; putative formula: CH5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321803", "EXTRACTSCAN": "264", "SCANS": "264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1790000000-d00b2f8a71a9a9705084"}, "peaks": [[72.0075, 55.0], [74.023201, 97.0], [80.9636, 10.0], [109.015198, 17.0], [116.049103, 316.0], [128.106796, 26.0], [130.064804, 11.0], [130.086105, 60.0], [140.106293, 11.0], [142.064896, 134.0], [142.084793, 13.0], [159.0914, 108.0], [170.117493, 89.0], [186.055099, 22.0], [203.081696, 999.0], [210.0755, 28.0], [246.097504, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acerogenin G (delta mass: 162.0534 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B7:scan:1195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321804", "EXTRACTSCAN": "265", "SCANS": "265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-3980000000-98006abe106e3f23ed9c"}, "peaks": [[50.925201, 23.0], [53.687302, 25.0], [58.553001, 32.0], [59.013199, 33.0], [71.920898, 36.0], [88.290901, 31.0], [93.034203, 167.0], [93.3255, 31.0], [99.008202, 39.0], [114.477898, 32.0], [156.477905, 37.0], [159.102493, 68.0], [191.107803, 999.0], [203.108597, 84.0], [225.114105, 57.0], [297.149811, 990.0], [398.574707, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:8405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321805", "EXTRACTSCAN": "266", "SCANS": "266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3439000000-56de05ea0a38c5cd2b0a"}, "peaks": [[57.033901, 79.0], [59.013199, 83.0], [61.1623, 21.0], [62.7929, 27.0], [64.321701, 23.0], [69.799599, 29.0], [71.013397, 38.0], [85.112999, 24.0], [89.0242, 47.0], [91.277901, 24.0], [91.913803, 96.0], [93.705803, 30.0], [99.045097, 104.0], [101.024498, 46.0], [101.060799, 51.0], [104.701698, 27.0], [108.585899, 27.0], [115.476898, 28.0], [119.614304, 25.0], [121.112, 27.0], [122.037399, 211.0], [123.045303, 55.0], [125.024399, 69.0], [154.564102, 31.0], [162.185303, 27.0], [162.686096, 27.0], [165.056396, 28.0], [191.056503, 43.0], [193.164307, 26.0], [204.2397, 27.0], [211.076294, 52.0], [263.020996, 30.0], [268.280701, 27.0], [269.082489, 96.0], [270.089111, 136.0], [270.732697, 31.0], [271.097412, 79.0], [272.102509, 31.0], [283.097412, 48.0], [284.104889, 37.0], [284.809296, 28.0], [302.07959, 57.0], [303.084015, 28.0], [314.759613, 36.0], [331.787109, 29.0], [342.984985, 29.0], [343.118591, 999.0], [344.122009, 252.0], [385.926208, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 501-36-0 CollisionEnergy:102040 (delta mass: 198.0302 Da; putative annotation: N/A; putative formula: C6H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:11697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321806", "EXTRACTSCAN": "267", "SCANS": "267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190000000-518618c8a5faae162111"}, "peaks": [[143.049103, 40.0], [157.064697, 11.0], [159.080505, 18.0], [183.081406, 15.0], [185.060196, 75.0], [227.071106, 999.0], [228.0746, 139.0], [389.124603, 72.0], [390.130188, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2`-Deoxyinosine (delta mass: 290.0418 Da; putative annotation: N/A; putative formula: C6H14N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_15_HILICneg:scan:4660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321807", "EXTRACTSCAN": "268", "SCANS": "268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0590000000-93cd38a4b49e4ce1a1aa"}, "peaks": [[135.031403, 552.0], [161.046707, 62.0], [251.078796, 999.0], [252.081604, 30.0], [541.122803, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 84.0574 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:2467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321808", "EXTRACTSCAN": "269", "SCANS": "269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-3931000000-791c6cb7b74156c37be6"}, "peaks": [[51.621201, 38.0], [52.9744, 45.0], [54.4464, 42.0], [58.028702, 96.0], [64.632301, 44.0], [74.023499, 238.0], [76.767097, 39.0], [86.023499, 142.0], [87.055199, 79.0], [91.775803, 43.0], [93.301102, 49.0], [94.426102, 39.0], [96.273697, 46.0], [96.385399, 46.0], [99.055099, 204.0], [104.555, 45.0], [105.886597, 47.0], [106.099998, 42.0], [118.088097, 56.0], [127.050102, 67.0], [128.034103, 745.0], [141.065704, 54.0], [143.045105, 999.0], [146.044601, 95.0], [153.065704, 74.0], [160.006393, 254.0], [165.0784, 41.0], [166.097397, 44.0], [167.045105, 138.0], [177.032806, 91.0], [179.045303, 256.0], [210.087006, 251.0], [217.669006, 165.0], [217.676605, 41.0], [254.077103, 266.0], [258.493591, 46.0], [272.088409, 249.0], [303.182312, 42.0], [306.075409, 320.0], [310.897888, 49.0], [329.260406, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 175.0161 Da; putative annotation: N/A; putative formula: C3H5N5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH6-0803-NEG:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321809", "EXTRACTSCAN": "270", "SCANS": "270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-964dd88bb1882d1b963b"}, "peaks": [[78.959297, 16.0], [96.968903, 17.0], [134.049698, 19.0], [174.038406, 15.0], [210.998505, 32.0], [261.028015, 10.0], [345.001587, 11.0], [346.054901, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 173.966 Da; putative annotation: N/A; putative formula: C2H-2N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_B:scan:3587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321810", "EXTRACTSCAN": "271", "SCANS": "271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3330900000-b952f1003455f3e5dd89"}, "peaks": [[55.0173, 15.0], [55.208099, 10.0], [72.9729, 15.0], [78.953003, 12.0], [78.957603, 271.0], [85.075798, 12.0], [94.979401, 46.0], [96.968201, 164.0], [116.927101, 20.0], [119.015701, 512.0], [137.026993, 14.0], [138.979294, 22.0], [174.058502, 15.0], [175.042297, 14.0], [192.070908, 14.0], [213.345901, 11.0], [239.435104, 12.0], [241.012299, 71.0], [256.213104, 17.0], [259.022614, 414.0], [397.277191, 21.0], [414.253906, 52.0], [414.824188, 137.0], [414.9422, 13.0], [415.286896, 999.0], [433.296295, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 210.0375 Da; putative annotation: N/A; putative formula: C6H10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_C:scan:3579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321811", "EXTRACTSCAN": "272", "SCANS": "272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-7790000000-91f52f3bbb3a9b683742"}, "peaks": [[57.0331, 29.0], [59.012299, 40.0], [71.012398, 23.0], [71.267303, 17.0], [84.020302, 11.0], [85.028, 679.0], [86.031502, 13.0], [89.022903, 17.0], [103.002296, 16.0], [111.007301, 35.0], [129.018097, 63.0], [133.013199, 57.0], [147.028793, 71.0], [173.008301, 30.0], [191.018997, 516.0], [192.022507, 14.0], [209.0298, 999.0], [210.033203, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 103.9825 Da; putative annotation: N/A; putative formula: C5N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A2_728:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321812", "EXTRACTSCAN": "273", "SCANS": "273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9605700000-5e45852141d3e3496af8"}, "peaks": [[54.597599, 68.0], [59.013199, 399.0], [62.699902, 74.0], [71.013199, 284.0], [74.8983, 88.0], [86.383102, 73.0], [89.024002, 247.0], [96.865898, 73.0], [101.024399, 259.0], [102.956802, 200.0], [113.024597, 143.0], [119.035004, 92.0], [153.697998, 88.0], [183.004898, 142.0], [292.811401, 81.0], [336.408813, 94.0], [341.108398, 391.0], [363.091705, 125.0], [367.455902, 89.0], [367.610291, 105.0], [405.079193, 999.0], [425.080688, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of guanosine CollisionEnergy:102040 (delta mass: 57.9592 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Amygdala_19_HILICneg:scan:9265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321813", "EXTRACTSCAN": "274", "SCANS": "274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0962000000-2ee119473bdfc86e034e"}, "peaks": [[105.252502, 58.0], [133.015396, 86.0], [150.042496, 999.0], [282.085114, 807.0], [339.20401, 77.0], [340.044891, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 59.8878 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:8721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321814", "EXTRACTSCAN": "275", "SCANS": "275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8931400000-cfc2958a92f378e72685"}, "peaks": [[53.758598, 15.0], [57.033298, 13.0], [59.012402, 890.0], [71.012299, 363.0], [72.9916, 49.0], [73.027802, 67.0], [78.957397, 21.0], [85.027901, 62.0], [87.006897, 18.0], [89.022797, 501.0], [95.012199, 24.0], [101.022697, 359.0], [105.071899, 13.0], [110.999496, 31.0], [113.022697, 238.0], [119.033203, 257.0], [124.005798, 48.0], [125.094597, 15.0], [131.033401, 20.0], [141.015198, 88.0], [143.032806, 23.0], [149.984894, 48.0], [154.988495, 841.0], [161.044296, 28.0], [176.968796, 29.0], [179.054306, 89.0], [194.979706, 47.0], [211.587006, 13.0], [221.152405, 222.0], [223.170898, 18.0], [236.969193, 88.0], [236.992599, 387.0], [239.164597, 38.0], [319.000793, 22.0], [341.106995, 284.0], [400.141113, 32.0], [401.216003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: 3'-AMP|[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate (delta mass: 82.0 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:3744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321815", "EXTRACTSCAN": "276", "SCANS": "276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1193000000-fd330a931e0bffdca714"}, "peaks": [[59.0121, 14.0], [78.957497, 162.0], [96.968201, 32.0], [134.045395, 116.0], [135.029099, 34.0], [151.0242, 14.0], [210.999405, 999.0], [212.001099, 12.0], [219.625397, 18.0], [286.059204, 16.0], [346.053711, 388.0], [368.036011, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D34_NEG:scan:1124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321816", "EXTRACTSCAN": "277", "SCANS": "277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-ffaf45298f6052366667"}, "peaks": [[55.813202, 12.0], [64.676598, 16.0], [67.262497, 11.0], [70.993896, 10.0], [71.013199, 52.0], [72.9478, 12.0], [73.028999, 18.0], [83.0131, 44.0], [85.028801, 43.0], [86.0261, 12.0], [89.023697, 13.0], [92.967598, 11.0], [95.111702, 11.0], [96.622299, 11.0], [99.661903, 11.0], [101.023804, 228.0], [104.942299, 11.0], [107.049698, 78.0], [113.023804, 105.0], [119.049301, 25.0], [124.0065, 34.0], [131.0345, 21.0], [135.080597, 14.0], [142.979996, 20.0], [148.075699, 12.0], [159.745102, 12.0], [163.060303, 999.0], [179.070404, 132.0], [180.030106, 11.0], [195.804504, 11.0], [208.513, 13.0], [223.060303, 72.0], [223.169403, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 1040.4169 Da; putative annotation: N/A; putative formula: C56H60N6O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1215.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321817", "EXTRACTSCAN": "278", "SCANS": "278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-d9880380ce76556283ef"}, "peaks": [[85.064903, 155.0], [113.059799, 169.0], [115.039101, 370.0], [131.070404, 32.0], [157.049896, 54.0], [175.060593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 284.0877 Da; putative annotation: N/A; putative formula: C9H22N2O2P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:2900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321818", "EXTRACTSCAN": "279", "SCANS": "279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9140000000-8cea8a7f1e8028ed25e1"}, "peaks": [[79.953003, 11.0], [79.953697, 14.0], [79.954399, 37.0], [79.955101, 135.0], [79.955803, 424.0], [79.956398, 746.0], [79.9571, 999.0], [79.957802, 806.0], [79.958504, 478.0], [79.959099, 172.0], [79.959801, 48.0], [79.960503, 18.0], [79.961197, 16.0], [80.962601, 27.0], [80.963303, 94.0], [80.963997, 195.0], [80.964699, 303.0], [80.965401, 305.0], [80.966003, 197.0], [80.966698, 96.0], [80.9674, 26.0], [92.049004, 12.0], [92.049896, 19.0], [92.050697, 19.0], [92.051598, 12.0], [120.043297, 11.0], [120.044502, 18.0], [120.045799, 19.0], [120.046997, 12.0], [131.036896, 15.0], [131.038406, 14.0], [132.041397, 29.0], [132.042801, 78.0], [132.044205, 131.0], [132.0457, 160.0], [132.047104, 117.0], [132.048492, 65.0], [132.050003, 20.0], [211.986099, 13.0], [211.988998, 15.0], [211.991898, 46.0], [211.994797, 165.0], [211.997803, 359.0], [212.000702, 568.0], [212.003601, 593.0], [212.0065, 392.0], [212.009506, 197.0], [212.012405, 57.0], [212.015305, 18.0], [212.018295, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 320.081 Da; putative annotation: N/A; putative formula: C19H8N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:2682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321819", "EXTRACTSCAN": "280", "SCANS": "280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9240000000-c8a3c805bc1ba4eb4ebc"}, "peaks": [[79.9533, 20.0], [79.953903, 24.0], [79.954597, 59.0], [79.955299, 201.0], [79.956001, 509.0], [79.956703, 844.0], [79.957298, 999.0], [79.958, 719.0], [79.958702, 395.0], [79.959396, 118.0], [79.960098, 31.0], [79.960701, 17.0], [79.961403, 16.0], [80.962799, 36.0], [80.963501, 116.0], [80.964203, 219.0], [80.964897, 318.0], [80.965599, 286.0], [80.966301, 175.0], [80.967003, 73.0], [80.967697, 17.0], [92.050499, 13.0], [96.959801, 15.0], [96.960701, 13.0], [120.0448, 14.0], [120.046097, 13.0], [131.034393, 16.0], [131.035797, 28.0], [131.037292, 37.0], [131.038696, 31.0], [131.0401, 18.0], [132.040207, 20.0], [132.041702, 72.0], [132.043106, 171.0], [132.044601, 279.0], [132.046005, 312.0], [132.047394, 214.0], [132.048904, 111.0], [132.050293, 31.0], [211.989502, 16.0], [211.992401, 55.0], [211.995407, 200.0], [211.998306, 407.0], [212.001205, 624.0], [212.004105, 610.0], [212.007095, 390.0], [212.009995, 185.0], [212.012894, 53.0], [212.0159, 18.0], [212.018799, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine monophosphate (delta mass: 172.0131 Da; putative annotation: N/A; putative formula: C6H8N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321820", "EXTRACTSCAN": "281", "SCANS": "281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-6389000000-615e72c4c6b3754b1d98"}, "peaks": [[56.360901, 25.0], [62.196899, 23.0], [65.140198, 22.0], [66.274803, 23.0], [70.489403, 23.0], [78.958, 456.0], [82.290497, 27.0], [84.445801, 26.0], [90.121399, 25.0], [96.968597, 111.0], [109.546204, 29.0], [133.914795, 23.0], [134.046402, 131.0], [142.043198, 25.0], [143.081604, 30.0], [147.234207, 26.0], [152.381607, 26.0], [162.205704, 31.0], [165.941803, 29.0], [167.020294, 72.0], [167.303299, 26.0], [185.294495, 26.0], [199.614197, 24.0], [208.503494, 25.0], [211.000702, 910.0], [212.519608, 29.0], [215.873596, 33.0], [215.8862, 84.0], [260.910492, 28.0], [303.504089, 75.0], [308.894196, 25.0], [340.304688, 31.0], [346.055115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 119.9477 Da; putative annotation: N/A; putative formula: C6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.967000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:1065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321821", "EXTRACTSCAN": "282", "SCANS": "282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-d1dfe1613c2dfb5090aa"}, "peaks": [[72.992798, 20.0], [85.029297, 40.0], [92.064903, 12.0], [96.960197, 13.0], [106.501099, 11.0], [111.008797, 208.0], [117.019203, 21.0], [129.019302, 31.0], [154.998306, 48.0], [169.061905, 11.0], [173.008804, 354.0], [191.005203, 10.0], [191.019699, 999.0], [311.099091, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 356.1263 Da; putative annotation: N/A; putative formula: C13H28N2O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_E2:scan:800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321822", "EXTRACTSCAN": "283", "SCANS": "283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9212000000-a1d6d358d9b11e050101"}, "peaks": [[56.0326, 135.0], [59.013199, 817.0], [64.467903, 148.0], [71.013397, 676.0], [79.885201, 178.0], [85.0289, 172.0], [87.008202, 284.0], [89.024399, 999.0], [89.992798, 197.0], [98.194702, 169.0], [101.024399, 199.0], [113.024902, 173.0], [123.775497, 155.0], [127.349701, 159.0], [153.055603, 305.0], [215.072205, 257.0], [238.960007, 165.0], [339.08609, 241.0], [355.120789, 261.0], [370.105591, 271.0], [385.129913, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 210.1044 Da; putative annotation: N/A; putative formula: C15H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D1:scan:851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321823", "EXTRACTSCAN": "284", "SCANS": "284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9424010000-f225e6bb28cee0a40683"}, "peaks": [[57.1427, 115.0], [58.4832, 83.0], [59.013302, 999.0], [64.330498, 99.0], [71.013199, 474.0], [85.029404, 169.0], [87.0811, 153.0], [89.0242, 625.0], [100.645203, 140.0], [101.024498, 566.0], [113.024696, 261.0], [119.034897, 299.0], [203.865402, 111.0], [209.081497, 339.0], [210.085098, 247.0], [309.793915, 121.0], [341.104797, 201.0], [374.138611, 290.0], [389.159302, 664.0], [421.585388, 132.0], [551.211975, 497.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-benzoyl-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.0?,\u0105\u0142.0?,\u0105\u02db]pentadeca-7(12),8,10-trien-9-ol (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:4896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321824", "EXTRACTSCAN": "285", "SCANS": "285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0029000000-56ca4ba9e882374b7c9f"}, "peaks": [[254.057907, 12.0], [267.066101, 149.0], [282.089386, 65.0], [294.089508, 28.0], [314.080109, 12.0], [363.160309, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydro-4h-chromen-4-one (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_25:scan:760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321825", "EXTRACTSCAN": "286", "SCANS": "286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0950000000-53325e2a0db44dfa5794"}, "peaks": [[51.542, 11.0], [51.865299, 13.0], [52.302399, 13.0], [57.860298, 12.0], [65.001701, 22.0], [67.313599, 13.0], [79.048599, 15.0], [91.053902, 13.0], [97.028198, 42.0], [119.048897, 724.0], [119.057404, 36.0], [121.028, 33.0], [135.076599, 17.0], [148.955399, 241.0], [163.039001, 76.0], [165.018204, 766.0], [183.029205, 145.0], [207.055893, 17.0], [210.484604, 18.0], [216.943695, 101.0], [251.103607, 16.0], [285.076599, 999.0], [307.057404, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 230.0192 Da; putative annotation: N/A; putative formula: C5H11O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321826", "EXTRACTSCAN": "287", "SCANS": "287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-e354ea95e87719e55564"}, "peaks": [[59.012402, 12.0], [85.028099, 101.0], [87.007401, 21.0], [93.033203, 33.0], [127.038696, 25.0], [173.044403, 12.0], [191.055298, 999.0], [192.058701, 67.0], [421.075287, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 71.9825 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2402:190928-28_S9-SPE-Neg-MS1DD_Picolinafen_R2:scan:4004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321827", "EXTRACTSCAN": "288", "SCANS": "288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1290000000-9fe8c3ed423c594a5c39"}, "peaks": [[65.001503, 33.0], [93.034599, 22.0], [94.0299, 178.0], [155.0383, 15.0], [161.022202, 80.0], [170.041306, 46.0], [184.038193, 37.0], [189.039795, 15.0], [190.047699, 144.0], [191.051102, 18.0], [208.058197, 14.0], [210.053894, 999.0], [211.0383, 15.0], [211.057098, 118.0], [218.042801, 47.0], [238.048798, 317.0], [239.052505, 39.0], [282.038513, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-resveratrol - 40.0 eV (delta mass: 328.1515 Da; putative annotation: N/A; putative formula: C20H26P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321828", "EXTRACTSCAN": "289", "SCANS": "289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0690000000-628adf45bb5c22cb337d"}, "peaks": [[87.045097, 15.0], [91.458603, 16.0], [115.055603, 25.0], [117.0345, 31.0], [119.050301, 28.0], [141.071106, 18.0], [143.050293, 278.0], [157.065598, 24.0], [159.082108, 29.0], [181.065506, 30.0], [182.073807, 25.0], [183.081802, 36.0], [183.102295, 16.0], [185.061005, 196.0], [227.071701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 36.0731 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A11_Peach_Peach1:scan:1165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321829", "EXTRACTSCAN": "290", "SCANS": "290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m79-9402000000-a128da1661bdccbc605c"}, "peaks": [[57.033501, 66.0], [59.010601, 58.0], [59.013302, 999.0], [69.033501, 78.0], [71.0131, 681.0], [72.9925, 109.0], [73.028603, 188.0], [75.0084, 372.0], [78.958504, 69.0], [79.054497, 45.0], [80.185204, 45.0], [80.963898, 49.0], [83.012802, 70.0], [83.0494, 84.0], [85.0289, 227.0], [89.024101, 808.0], [91.0401, 45.0], [95.013496, 64.0], [96.515701, 44.0], [97.029503, 194.0], [97.065697, 47.0], [98.791901, 52.0], [99.0448, 91.0], [101.024597, 526.0], [109.029503, 86.0], [111.0084, 280.0], [111.474701, 46.0], [113.024597, 352.0], [119.034897, 305.0], [125.0243, 85.0], [132.320801, 47.0], [143.035202, 51.0], [158.494995, 49.0], [159.066193, 50.0], [161.046402, 82.0], [167.035706, 60.0], [171.101501, 195.0], [179.057693, 114.0], [201.112701, 94.0], [203.093994, 60.0], [215.128403, 58.0], [297.406708, 53.0], [318.457001, 49.0], [331.175415, 85.0], [341.111511, 200.0], [373.793304, 60.0], [377.084686, 80.0], [377.126404, 59.0], [377.181885, 127.0], [377.216095, 446.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AU240857 Lauric isopropanolamide|Dodecanamide, N-(2-hydroxypropyl)-|N-(2-hydroxypropyl)dodecanamide (delta mass: 27.0108 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F8_727:scan:2292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321830", "EXTRACTSCAN": "291", "SCANS": "291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190000000-fb60c5d6580b622cda69"}, "peaks": [[68.417099, 17.0], [70.754601, 18.0], [95.034103, 21.0], [100.112396, 21.0], [138.234894, 18.0], [144.102295, 21.0], [165.227493, 22.0], [183.175797, 23.0], [198.185593, 79.0], [212.202393, 86.0], [238.216599, 49.0], [240.197205, 70.0], [254.212601, 127.0], [256.228088, 999.0], [283.263794, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 41.0275 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:4436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321831", "EXTRACTSCAN": "292", "SCANS": "292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-13ni-4963000000-ce4b83cd4d753d74cd17"}, "peaks": [[59.012798, 999.0], [59.944901, 285.0], [71.013802, 666.0], [72.9897, 285.0], [87.006798, 333.0], [88.754997, 285.0], [89.022697, 666.0], [100.002899, 285.0], [101.025803, 666.0], [107.0326, 285.0], [111.046097, 285.0], [112.034599, 285.0], [113.024498, 333.0], [118.912697, 285.0], [119.038399, 666.0], [131.031601, 666.0], [142.971207, 285.0], [148.997192, 285.0], [153.014008, 285.0], [161.042206, 666.0], [163.679901, 285.0], [179.056305, 666.0], [184.055405, 285.0], [191.060898, 285.0], [195.987503, 285.0], [202.070206, 666.0], [206.004807, 285.0], [207.949799, 285.0], [211.009003, 285.0], [218.0112, 333.0], [220.376907, 285.0], [220.884201, 333.0], [221.065903, 285.0], [221.887894, 285.0], [232.922302, 285.0], [241.181107, 285.0], [245.088303, 285.0], [248.982498, 333.0], [262.101501, 285.0], [279.049011, 285.0], [284.266113, 333.0], [298.012695, 285.0], [322.075989, 285.0], [323.095795, 285.0], [349.972687, 285.0], [364.109985, 666.0], [381.969299, 285.0], [382.087402, 285.0], [382.238495, 285.0], [382.384094, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 82.0035 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3C:scan:835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321832", "EXTRACTSCAN": "293", "SCANS": "293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0709000000-05e6de43659d7369c3cf"}, "peaks": [[50.419201, 10.0], [78.958801, 98.0], [134.046906, 743.0], [134.984802, 10.0], [173.457901, 27.0], [173.466003, 16.0], [192.990601, 13.0], [328.044891, 999.0], [350.027313, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 230.0249 Da; putative annotation: N/A; putative formula: C9H10O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:2243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321833", "EXTRACTSCAN": "294", "SCANS": "294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0019000000-6b1682dac2e3d24187c2"}, "peaks": [[78.959702, 18.0], [96.971199, 17.0], [211.004196, 49.0], [229.015305, 105.0], [346.059692, 999.0], [346.099792, 10.0], [478.109009, 15.0], [576.082275, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 210.165 Da; putative annotation: N/A; putative formula: C12H23N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321834", "EXTRACTSCAN": "295", "SCANS": "295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktf-5902010000-cbe2ea0702865936bc0b"}, "peaks": [[50.6427, 68.0], [53.055401, 70.0], [59.014099, 967.0], [71.014099, 499.0], [89.025002, 684.0], [101.024803, 494.0], [105.194199, 66.0], [113.025101, 379.0], [119.035698, 330.0], [134.037704, 162.0], [161.046799, 77.0], [165.056, 395.0], [178.028305, 263.0], [179.057098, 134.0], [180.042603, 58.0], [193.051804, 999.0], [195.067093, 329.0], [282.09079, 141.0], [301.500092, 86.0], [341.107513, 404.0], [371.176514, 219.0], [373.042786, 72.0], [389.109589, 78.0], [389.220886, 180.0], [505.077698, 82.0], [506.123413, 60.0], [551.285095, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 367.0096 Da; putative annotation: N/A; putative formula: C15H14NO4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3C:scan:862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321835", "EXTRACTSCAN": "296", "SCANS": "296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0409000000-80b89fc75ca189494552"}, "peaks": [[78.958801, 58.0], [134.046906, 481.0], [173.461395, 33.0], [192.990204, 13.0], [328.044891, 999.0], [695.052795, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 164.0144 Da; putative annotation: N/A; putative formula: C5H8O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:rice_01mgmL_neg_2:scan:1380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321836", "EXTRACTSCAN": "297", "SCANS": "297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-40bb394a4d3eb17c82f2"}, "peaks": [[66.752602, 14.0], [81.0336, 26.0], [93.033997, 20.0], [96.959198, 22.0], [106.041397, 20.0], [107.049202, 274.0], [121.028702, 19.0], [133.273895, 14.0], [151.028305, 10.0], [151.0392, 999.0], [222.256805, 23.0], [222.276505, 26.0], [242.260696, 16.0], [246.896805, 14.0], [315.054901, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Malic acid - 40.0 eV (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_35_Col_Amb_3h_5ul_ddms2:scan:2375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321837", "EXTRACTSCAN": "298", "SCANS": "298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-4900000000-b5fe838d99553186e23d"}, "peaks": [[59.012699, 36.0], [71.012703, 492.0], [72.991997, 163.0], [87.007599, 25.0], [89.023201, 45.0], [115.002403, 999.0], [132.987503, 11.0], [133.013, 421.0], [177.039795, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 162.0314 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:2123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321838", "EXTRACTSCAN": "299", "SCANS": "299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-614bbdd9438b5a34dab8"}, "peaks": [[51.462101, 10.0], [59.012501, 51.0], [67.017502, 12.0], [70.9776, 20.0], [71.012604, 20.0], [85.028099, 156.0], [87.0075, 30.0], [93.033203, 72.0], [99.007004, 11.0], [109.028, 14.0], [111.043297, 16.0], [127.038696, 21.0], [130.182007, 11.0], [133.028503, 14.0], [143.8125, 11.0], [161.023499, 19.0], [171.028107, 13.0], [173.044205, 18.0], [179.0336, 14.0], [191.054993, 999.0], [197.951508, 11.0], [205.0495, 48.0], [233.045303, 51.0], [353.087799, 71.0], [353.127014, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinoline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 41.1458 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_icMERS_24HRS_D_LIPID_014_NEG_24Jun16_Legolas_HSS-T3_A925:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321839", "EXTRACTSCAN": "300", "SCANS": "300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-3af6d9ea46fa187232b1"}, "peaks": [[78.963097, 275.0], [169.191498, 872.0], [172.033905, 439.0], [185.182495, 999.0], [186.172897, 814.0], [195.272705, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline (delta mass: 369.1404 Da; putative annotation: N/A; putative formula: C14H23N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321840", "EXTRACTSCAN": "301", "SCANS": "301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-b8a20bcd8aadc586cf06"}, "peaks": [[61.987701, 28.0], [92.042397, 14.0], [100.077003, 34.0], [116.059601, 21.0], [126.041, 13.0], [144.052994, 999.0], [145.056793, 41.0], [163.048706, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 225.0644 Da; putative annotation: N/A; putative formula: C11H15NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321841", "EXTRACTSCAN": "302", "SCANS": "302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9130000000-89bc61999051d848d4db"}, "peaks": [[79.956802, 999.0], [80.9646, 339.0], [92.050201, 41.0], [96.9599, 12.0], [108.021599, 27.0], [120.045601, 16.0], [123.045197, 12.0], [132.045502, 165.0], [133.048798, 14.0], [203.001694, 16.0], [212.002304, 490.0], [213.0056, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 412.1366 Da; putative annotation: N/A; putative formula: C17H20N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321842", "EXTRACTSCAN": "303", "SCANS": "303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-7190000000-1ae8bacdde5642f1d3ae"}, "peaks": [[79.956802, 599.0], [80.9646, 384.0], [92.050102, 27.0], [92.080399, 18.0], [92.0867, 15.0], [113.023903, 15.0], [120.045197, 18.0], [123.044998, 21.0], [132.045395, 146.0], [133.048492, 10.0], [181.050797, 33.0], [203.001999, 21.0], [207.065994, 10.0], [212.002304, 999.0], [213.005295, 94.0], [261.008606, 46.0], [287.023285, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Secoisolariciresinol (delta mass: 208.058 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run297:scan:1614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321843", "EXTRACTSCAN": "304", "SCANS": "304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0509010000-0033428075b152c169dd"}, "peaks": [[109.029602, 34.0], [121.029602, 69.0], [122.037399, 146.0], [123.045197, 15.0], [135.045303, 17.0], [136.053101, 22.0], [147.045197, 25.0], [165.055695, 322.0], [179.071396, 97.0], [202.078796, 11.0], [209.081894, 10.0], [223.097702, 16.0], [298.121002, 14.0], [313.144592, 16.0], [315.123688, 43.0], [346.141998, 147.0], [361.165314, 999.0], [361.219208, 11.0], [523.217285, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.0471 Da; putative annotation: 2,3-Dihydroxy-2-methylbutanoic acid; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E1_698:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321844", "EXTRACTSCAN": "305", "SCANS": "305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9400000000-724620ffc6f82546538e"}, "peaks": [[58.005199, 16.0], [59.0131, 603.0], [71.013199, 610.0], [71.049599, 166.0], [72.9925, 24.0], [85.028999, 42.0], [87.008301, 23.0], [89.024002, 999.0], [95.013496, 19.0], [97.029198, 46.0], [101.0242, 108.0], [113.024399, 166.0], [115.040001, 633.0], [119.034798, 47.0], [131.034805, 36.0], [143.034897, 55.0], [149.045898, 28.0], [161.045502, 61.0], [179.056, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 272.105 Da; putative annotation: N/A; putative formula: C16H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096959_n:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321845", "EXTRACTSCAN": "306", "SCANS": "306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9260000000-41bbf2ce70f1a569e924"}, "peaks": [[55.3839, 130.0], [59.012402, 751.0], [63.6917, 152.0], [66.600197, 127.0], [67.402802, 126.0], [71.012299, 576.0], [75.356102, 233.0], [75.818497, 139.0], [76.644302, 119.0], [78.634201, 116.0], [78.794601, 165.0], [78.952698, 127.0], [89.023003, 999.0], [96.037003, 132.0], [101.022903, 200.0], [113.023003, 175.0], [115.434502, 135.0], [119.033897, 377.0], [180.362595, 151.0], [211.2052, 157.0], [241.049896, 302.0], [256.074707, 655.0], [271.098297, 952.0], [289.073212, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 300.0832 Da; putative annotation: N/A; putative formula: C10H8N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098379_n:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321846", "EXTRACTSCAN": "307", "SCANS": "307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8911000000-021c578beb104231471a"}, "peaks": [[57.5177, 116.0], [59.012199, 504.0], [68.014, 99.0], [71.012299, 668.0], [71.985603, 112.0], [72.086502, 114.0], [77.551903, 102.0], [78.596703, 109.0], [89.022903, 890.0], [91.8685, 119.0], [101.023003, 208.0], [110.3517, 121.0], [113.023003, 177.0], [124.015297, 115.0], [125.023003, 419.0], [125.802498, 108.0], [130.086395, 127.0], [131.033905, 289.0], [140.009506, 163.0], [140.219101, 111.0], [155.033707, 999.0], [161.044907, 186.0], [246.598694, 115.0], [293.087891, 326.0], [317.089386, 271.0], [343.017792, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 79.9577 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_37_Top10_NEG:scan:2845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321847", "EXTRACTSCAN": "308", "SCANS": "308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-9040000000-cad23a3e486d1eccf58c"}, "peaks": [[79.954597, 28.0], [79.9552, 98.0], [79.955902, 312.0], [79.956596, 556.0], [79.957298, 759.0], [79.958, 625.0], [79.958603, 373.0], [79.959297, 138.0], [79.959999, 37.0], [79.960701, 14.0], [79.961304, 14.0], [80.960701, 16.0], [80.961304, 24.0], [80.961998, 28.0], [80.9627, 80.0], [80.963402, 287.0], [80.964104, 615.0], [80.964798, 967.0], [80.9655, 999.0], [80.966202, 655.0], [80.966904, 325.0], [80.967598, 92.0], [80.9683, 28.0], [80.969002, 21.0], [92.049599, 23.0], [92.050499, 34.0], [92.0513, 30.0], [92.0522, 18.0], [132.041595, 19.0], [132.042999, 53.0], [132.044495, 90.0], [132.045898, 109.0], [132.047394, 79.0], [132.048798, 44.0], [132.050201, 14.0], [211.992798, 56.0], [211.995804, 248.0], [211.998703, 513.0], [212.001602, 786.0], [212.004501, 761.0], [212.007507, 489.0], [212.010406, 235.0], [212.013306, 79.0], [212.016296, 33.0], [212.019196, 20.0], [212.034393, 14.0], [212.037399, 28.0], [212.040298, 29.0], [212.043198, 24.0], [212.046204, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 79.9589 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_NEG:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321848", "EXTRACTSCAN": "309", "SCANS": "309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-a0b2d8f660d2329b4d7c"}, "peaks": [[96.958298, 32.0], [96.959198, 61.0], [96.960098, 89.0], [96.960999, 79.0], [96.961899, 48.0], [96.962799, 19.0], [125.899002, 14.0], [125.900299, 15.0], [131.034607, 39.0], [131.036102, 74.0], [131.037506, 106.0], [131.038895, 93.0], [131.040298, 56.0], [131.041794, 23.0], [145.0495, 18.0], [145.051102, 39.0], [145.052795, 61.0], [145.054398, 60.0], [145.056107, 38.0], [145.057693, 16.0], [146.051895, 18.0], [146.053497, 23.0], [146.055206, 68.0], [146.0569, 246.0], [146.058594, 565.0], [146.060196, 911.0], [146.061905, 999.0], [146.063599, 681.0], [146.065308, 355.0], [146.066895, 105.0], [146.068604, 32.0], [146.070297, 22.0], [146.072006, 15.0], [146.0737, 21.0], [163.028107, 13.0], [177.040695, 16.0], [177.042999, 20.0], [177.045197, 18.0], [226.009796, 26.0], [226.013, 65.0], [226.016296, 107.0], [226.019501, 121.0], [226.022705, 84.0], [226.025894, 45.0], [226.029205, 13.0], [226.106598, 17.0], [226.109802, 30.0], [226.113007, 38.0], [226.116196, 27.0], [226.119507, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-methionine (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3E:scan:402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321849", "EXTRACTSCAN": "310", "SCANS": "310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-d223b076f11f20362437"}, "peaks": [[54.513599, 22.0], [56.885899, 21.0], [62.767502, 25.0], [67.534798, 23.0], [80.009102, 25.0], [84.045303, 108.0], [86.019798, 22.0], [87.201897, 22.0], [98.0606, 90.0], [112.040001, 48.0], [142.050705, 419.0], [148.037399, 37.0], [148.043503, 493.0], [157.683899, 25.0], [173.459793, 218.0], [187.204605, 23.0], [190.054001, 999.0], [193.246506, 24.0], [248.944702, 23.0], [261.107513, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU111853 Theophylline|1,3-dimethyl-7H-purine-2,6-dione (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_503:scan:4687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321850", "EXTRACTSCAN": "311", "SCANS": "311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0900000000-8a075b59b3d9f4aa4e07"}, "peaks": [[64.452904, 28.0], [94.0411, 72.0], [122.036102, 288.0], [133.762299, 30.0], [135.007004, 42.0], [140.046707, 51.0], [155.067596, 29.0], [164.034302, 741.0], [170.432007, 29.0], [179.057495, 999.0], [231.698105, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I48:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321851", "EXTRACTSCAN": "312", "SCANS": "312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-593ec89665622d8f020d"}, "peaks": [[79.957497, 248.0], [103.042503, 18.0], [118.066704, 30.0], [131.037903, 350.0], [144.046295, 20.0], [145.052399, 11.0], [146.060699, 999.0], [226.018005, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 224.0525 Da; putative annotation: N/A; putative formula: C12H8N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_A9:scan:54", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321852", "EXTRACTSCAN": "313", "SCANS": "313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4390000000-c863256e82f86ba8e8cf"}, "peaks": [[57.033798, 28.0], [59.0131, 18.0], [71.013298, 14.0], [72.992599, 11.0], [85.029099, 492.0], [89.0243, 16.0], [96.959999, 11.0], [101.023804, 11.0], [111.008797, 63.0], [129.019608, 53.0], [133.014496, 33.0], [147.030106, 31.0], [173.008896, 16.0], [191.019897, 302.0], [205.035294, 47.0], [209.030396, 999.0], [223.046402, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salbutamol - 30.0 eV (delta mass: 25.9794 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:6741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321853", "EXTRACTSCAN": "314", "SCANS": "314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2390000000-afb7c6c89a5212a9c62b"}, "peaks": [[51.374699, 11.0], [55.0326, 12.0], [55.035301, 12.0], [59.012798, 326.0], [59.377602, 12.0], [61.976799, 12.0], [66.653603, 11.0], [68.831802, 10.0], [72.044502, 15.0], [75.007599, 36.0], [100.075798, 14.0], [107.049202, 27.0], [109.027298, 11.0], [112.0756, 21.0], [118.588799, 11.0], [121.219803, 12.0], [122.036102, 22.0], [123.043404, 13.0], [132.080795, 32.0], [136.075699, 13.0], [139.573593, 11.0], [142.086395, 97.0], [149.047195, 36.0], [160.076996, 11.0], [176.070496, 42.0], [178.086807, 29.0], [180.048492, 16.0], [180.065994, 269.0], [192.100998, 10.0], [202.087097, 30.0], [203.1064, 31.0], [204.066101, 52.0], [218.118393, 44.0], [220.095596, 34.0], [220.133896, 999.0], [221.156906, 25.0], [264.058411, 14.0], [264.088013, 59.0], [264.121704, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid (delta mass: 74.0369 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0162:scan:1249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321854", "EXTRACTSCAN": "315", "SCANS": "315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0920000000-f5854255bdf31f86f0ce"}, "peaks": [[83.049599, 11.0], [96.9599, 12.0], [97.065598, 31.0], [111.081497, 72.0], [123.081497, 13.0], [125.097198, 801.0], [169.087204, 17.0], [187.097702, 999.0], [217.085098, 17.0], [217.122406, 20.0], [261.045105, 15.0], [261.079407, 39.0], [261.114288, 27.0], [261.134888, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 924.4749 Da; putative annotation: N/A; putative formula: C36H72N6O21)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1385.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_RE2_01_8488:scan:372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321855", "EXTRACTSCAN": "316", "SCANS": "316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0020900000-fe2c1c4fd2415867c842"}, "peaks": [[101.025497, 17.0], [299.166504, 278.0], [300.168396, 18.0], [461.219086, 999.0], [462.22229, 161.0], [463.221588, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol (delta mass: 920.3819 Da; putative annotation: N/A; putative formula: C54H56N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1379.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8281:scan:251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321856", "EXTRACTSCAN": "317", "SCANS": "317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0205900000-d1edb8c3d928690b0d46"}, "peaks": [[71.015198, 14.0], [85.031799, 29.0], [85.995796, 19.0], [101.026802, 47.0], [113.0233, 34.0], [119.0298, 13.0], [147.080994, 11.0], [159.028397, 11.0], [161.042206, 26.0], [165.092606, 155.0], [191.054199, 18.0], [215.063904, 13.0], [321.212585, 11.0], [327.144989, 639.0], [328.156311, 27.0], [349.123505, 13.0], [459.187103, 999.0], [460.19809, 95.0], [461.192993, 11.0], [481.173004, 22.0], [497.145203, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 93.0544 Da; putative annotation: N/A; putative formula: C6H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66RZM_BESC-847-Clat-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run412:scan:4647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321857", "EXTRACTSCAN": "318", "SCANS": "318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-9e972d5ee649a75aba16"}, "peaks": [[54.0895, 12.0], [59.013302, 43.0], [61.1772, 15.0], [69.606598, 12.0], [71.013199, 36.0], [82.307701, 10.0], [85.029602, 18.0], [89.0242, 59.0], [90.9207, 12.0], [91.655998, 11.0], [92.047302, 211.0], [92.673599, 16.0], [101.024498, 97.0], [108.832298, 12.0], [156.232407, 13.0], [163.061096, 30.0], [181.071701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AU240857 Lauric isopropanolamide|Dodecanamide, N-(2-hydroxypropyl)-|N-(2-hydroxypropyl)dodecanamide (delta mass: 277.2415 Da; putative annotation: N/A; putative formula: C18H31NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F8_727:scan:2291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321858", "EXTRACTSCAN": "319", "SCANS": "319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-40287d30057d0dba3853"}, "peaks": [[72.0448, 10.0], [198.186295, 39.0], [212.201904, 62.0], [238.217697, 44.0], [240.197098, 48.0], [254.212601, 99.0], [256.22821, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 148.0254 Da; putative annotation: N/A; putative formula: C3N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4C:scan:883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321859", "EXTRACTSCAN": "320", "SCANS": "320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1609000000-cbbeb90558eb4d775542"}, "peaks": [[53.354198, 11.0], [78.958702, 105.0], [81.045197, 36.0], [86.814301, 10.0], [91.810997, 10.0], [122.749802, 11.0], [125.035202, 11.0], [134.046906, 753.0], [173.462799, 25.0], [192.990707, 24.0], [235.359802, 12.0], [308.341309, 12.0], [328.022003, 25.0], [328.0448, 999.0], [350.026886, 125.0], [476.069611, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 131.0946 Da; putative annotation: N/A; putative formula: C6H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E1_698:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321860", "EXTRACTSCAN": "321", "SCANS": "321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ar-9600000000-534f69839bcfc0873e6e"}, "peaks": [[53.882401, 40.0], [58.0383, 41.0], [59.012901, 546.0], [70.466599, 60.0], [71.013, 511.0], [71.912399, 44.0], [89.023903, 831.0], [96.110199, 46.0], [101.0242, 88.0], [113.024597, 90.0], [115.039902, 123.0], [130.087097, 999.0], [138.207108, 48.0], [143.035202, 70.0], [161.045807, 50.0], [179.056198, 165.0], [216.530899, 56.0], [249.442596, 51.0], [263.512604, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoquercetrin (delta mass: 464.0957 Da; putative annotation: N/A; putative formula: C26H18N4OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Pre:scan:8580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321861", "EXTRACTSCAN": "322", "SCANS": "322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009300000-d8785410e6ec7cd9cc83"}, "peaks": [[51.4557, 28.0], [151.003494, 65.0], [178.998398, 57.0], [255.0298, 28.0], [271.024506, 45.0], [300.027405, 999.0], [301.034698, 597.0], [302.038788, 84.0], [463.087799, 550.0], [464.091309, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 175.0503 Da; putative annotation: N/A; putative formula: C5H10N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:2066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321862", "EXTRACTSCAN": "323", "SCANS": "323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-ec774f1174be3f1f4f68"}, "peaks": [[78.9589, 27.0], [96.9702, 22.0], [211.003204, 26.0], [344.951813, 19.0], [346.0578, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 146.0363 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Final:scan:7363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321863", "EXTRACTSCAN": "324", "SCANS": "324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-80632d78f281b19b6ce0"}, "peaks": [[59.0131, 26.0], [71.013298, 15.0], [75.008202, 98.0], [85.029099, 40.0], [87.0084, 15.0], [89.023903, 14.0], [91.915001, 19.0], [99.008499, 31.0], [119.050201, 57.0], [125.024597, 10.0], [129.019302, 107.0], [134.037598, 12.0], [141.019302, 25.0], [149.024307, 15.0], [159.029694, 72.0], [163.039902, 92.0], [164.0439, 11.0], [169.014297, 18.0], [177.040207, 22.0], [179.034805, 18.0], [179.056305, 62.0], [191.071503, 15.0], [193.0504, 18.0], [195.043793, 11.0], [195.050797, 999.0], [196.054306, 58.0], [205.014206, 10.0], [221.009399, 12.0], [233.009598, 10.0], [237.041306, 10.0], [341.051605, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 204.0894 Da; putative annotation: N/A; putative formula: C11H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:2937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321864", "EXTRACTSCAN": "325", "SCANS": "325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0i-9320000000-3e05c408902beead3c34"}, "peaks": [[50.5327, 80.0], [51.966599, 71.0], [59.013599, 743.0], [63.166901, 68.0], [71.013702, 964.0], [72.992996, 116.0], [74.024597, 119.0], [85.028702, 77.0], [87.0084, 78.0], [89.0243, 999.0], [92.573997, 68.0], [94.9804, 106.0], [101.0243, 143.0], [113.024002, 148.0], [116.050598, 422.0], [133.015396, 92.0], [134.159195, 73.0], [142.066101, 165.0], [151.505203, 72.0], [161.045105, 109.0], [175.665405, 75.0], [179.056107, 155.0], [203.082504, 554.0], [215.784698, 162.0], [215.808899, 161.0], [282.083313, 72.0], [304.88681, 89.0], [343.484192, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 596.1371 Da; putative annotation: N/A; putative formula: C24H24N10O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1191.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321865", "EXTRACTSCAN": "326", "SCANS": "326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0007090000-4000edd8c03f08c1853e"}, "peaks": [[151.002899, 14.0], [173.539505, 44.0], [178.997894, 15.0], [255.029602, 35.0], [271.0242, 74.0], [300.026886, 794.0], [301.03299, 107.0], [433.038696, 15.0], [595.129211, 999.0], [596.132507, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 372.1071 Da; putative annotation: N/A; putative formula: C17H16N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "584.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:2925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321866", "EXTRACTSCAN": "327", "SCANS": "327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9140000000-7b22285c05fd939849ef"}, "peaks": [[79.953003, 14.0], [79.953697, 14.0], [79.9543, 37.0], [79.955002, 138.0], [79.955704, 433.0], [79.956398, 755.0], [79.9571, 999.0], [79.957703, 794.0], [79.958397, 469.0], [79.959099, 166.0], [79.959801, 48.0], [79.960403, 17.0], [79.961098, 13.0], [80.962502, 28.0], [80.963203, 100.0], [80.963898, 206.0], [80.9646, 318.0], [80.965302, 316.0], [80.966003, 203.0], [80.966698, 98.0], [80.9674, 28.0], [92.049301, 14.0], [92.050102, 22.0], [92.051003, 21.0], [92.051804, 13.0], [120.043098, 10.0], [120.044403, 17.0], [120.045601, 20.0], [120.046898, 14.0], [131.037003, 15.0], [131.038498, 15.0], [132.041199, 31.0], [132.042694, 83.0], [132.044098, 140.0], [132.045593, 168.0], [132.046997, 123.0], [132.048401, 69.0], [132.049896, 22.0], [211.985901, 14.0], [211.9888, 16.0], [211.991699, 50.0], [211.994705, 184.0], [211.997604, 401.0], [212.000504, 635.0], [212.003403, 665.0], [212.006393, 441.0], [212.009293, 223.0], [212.012207, 67.0], [212.015198, 22.0], [212.018097, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (delta mass: 342.2063 Da; putative annotation: N/A; putative formula: C19H36O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_GC5_01_3115:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321867", "EXTRACTSCAN": "328", "SCANS": "328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0019000000-376eb471a0a39ce98afe"}, "peaks": [[207.175995, 22.0], [235.208893, 14.0], [249.186005, 30.0], [251.165894, 66.0], [279.196198, 34.0], [297.20929, 20.0], [311.185699, 28.0], [323.184814, 22.0], [341.19809, 999.0], [342.200409, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 311.126 Da; putative annotation: N/A; putative formula: C19H22NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321868", "EXTRACTSCAN": "329", "SCANS": "329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0149000000-2170bc9ce5e80411ad17"}, "peaks": [[52.290901, 22.0], [69.130699, 22.0], [73.013603, 22.0], [80.9179, 23.0], [106.993797, 27.0], [115.003502, 51.0], [134.047104, 41.0], [155.709396, 29.0], [198.354004, 30.0], [206.068497, 301.0], [250.058502, 44.0], [260.382507, 25.0], [266.088715, 44.0], [272.040405, 57.0], [382.100311, 999.0], [420.748596, 29.0], [448.160614, 26.0], [527.04541, 30.0], [539.302979, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 342.1169 Da; putative annotation: N/A; putative formula: C13H26O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "650.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321869", "EXTRACTSCAN": "330", "SCANS": "330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9302000000-3b3677a990e5f163c949"}, "peaks": [[52.012199, 18.0], [53.183601, 18.0], [63.395901, 20.0], [87.008598, 999.0], [87.014, 37.0], [92.062302, 56.0], [101.024498, 28.0], [119.034798, 71.0], [120.432297, 22.0], [149.712097, 20.0], [170.0457, 263.0], [220.082397, 26.0], [290.088715, 44.0], [291.946411, 23.0], [308.098389, 354.0], [472.245392, 24.0], [523.192017, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 240.086 Da; putative annotation: N/A; putative formula: C9H12N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321870", "EXTRACTSCAN": "331", "SCANS": "331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2904000000-69c97320fe3e803fbe86"}, "peaks": [[59.0135, 38.0], [75.008499, 72.0], [85.029503, 177.0], [92.060303, 38.0], [92.065002, 74.0], [95.013496, 69.0], [99.008499, 60.0], [100.6679, 36.0], [103.003304, 98.0], [113.024399, 999.0], [113.030403, 25.0], [114.224297, 33.0], [117.019402, 43.0], [150.055603, 265.0], [175.024506, 444.0], [256.652802, 31.0], [274.678192, 37.0], [302.685211, 37.0], [326.088196, 788.0], [326.124512, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 223.0994 Da; putative annotation: N/A; putative formula: C7H17N3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B9:scan:774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321871", "EXTRACTSCAN": "332", "SCANS": "332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cki-9411000000-a0cca612a8931f29bd95"}, "peaks": [[51.447899, 109.0], [58.222698, 125.0], [58.525101, 119.0], [59.013199, 999.0], [66.298599, 142.0], [71.013397, 553.0], [77.175499, 159.0], [89.024399, 795.0], [101.0243, 422.0], [113.024597, 301.0], [119.035301, 525.0], [149.170807, 152.0], [177.786606, 149.0], [213.621399, 157.0], [273.493286, 161.0], [284.077698, 148.0], [311.129395, 210.0], [341.101105, 210.0], [546.540527, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 385.1525 Da; putative annotation: N/A; putative formula: C21H23NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E9:scan:979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321872", "EXTRACTSCAN": "333", "SCANS": "333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9302000000-e97bc32b103c4f413bd4"}, "peaks": [[51.5947, 101.0], [52.177799, 89.0], [54.0406, 101.0], [59.013199, 632.0], [61.633701, 120.0], [61.859001, 103.0], [63.726799, 95.0], [71.013397, 578.0], [71.059601, 105.0], [72.858498, 99.0], [84.530197, 113.0], [89.024101, 999.0], [95.587303, 108.0], [101.0242, 200.0], [113.0242, 187.0], [119.035004, 353.0], [171.838898, 123.0], [179.057007, 257.0], [221.679993, 133.0], [251.003098, 123.0], [326.116302, 187.0], [341.139404, 485.0], [347.045685, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 167.019 Da; putative annotation: N/A; putative formula: C3HN7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:1208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321873", "EXTRACTSCAN": "334", "SCANS": "334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-b9319597dd5ae7271054"}, "peaks": [[72.992996, 17.0], [85.029404, 30.0], [96.9599, 44.0], [111.008698, 148.0], [117.019302, 14.0], [129.019501, 33.0], [154.998596, 28.0], [173.009094, 265.0], [191.001495, 13.0], [191.006104, 14.0], [191.019806, 999.0], [194.991699, 21.0], [213.002396, 46.0], [266.730103, 10.0], [279.923615, 12.0], [334.744507, 10.0], [358.042297, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 (delta mass: 865.5175 Da; putative annotation: N/A; putative formula: C51H71N5O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1200.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321874", "EXTRACTSCAN": "335", "SCANS": "335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0209000000-a1b5cbc7a0e9969d91c6"}, "peaks": [[83.0121, 18.0], [140.033905, 126.0], [154.064804, 69.0], [180.065598, 89.0], [199.063095, 10.0], [335.140198, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 144.1152 Da; putative annotation: N/A; putative formula: C8H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060124:scan:2316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321875", "EXTRACTSCAN": "336", "SCANS": "336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-e10f553cac0ef7bcf2a4"}, "peaks": [[85.029503, 105.0], [95.013901, 87.0], [103.0037, 29.0], [113.024399, 999.0], [131.035202, 13.0], [131.450897, 11.0], [131.475494, 13.0], [131.481705, 17.0], [131.489304, 18.0], [131.501297, 23.0], [131.509094, 12.0], [131.514801, 10.0], [143.107697, 104.0], [157.014496, 16.0], [175.024704, 747.0], [193.035202, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-aspartic acid (delta mass: 197.0292 Da; putative annotation: N/A; putative formula: C4H11N3O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_H:scan:3492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321876", "EXTRACTSCAN": "337", "SCANS": "337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-2c59d38070e5f9385ab7"}, "peaks": [[58.028301, 34.0], [59.012402, 81.0], [71.012299, 11.0], [88.038902, 202.0], [112.0392, 24.0], [114.018303, 175.0], [115.002296, 68.0], [130.049805, 178.0], [156.029205, 59.0], [174.039993, 999.0], [175.043793, 23.0], [196.022095, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Robinetin CollisionEnergy:102040 (delta mass: 310.1776 Da; putative annotation: N/A; putative formula: C17H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:1064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321877", "EXTRACTSCAN": "338", "SCANS": "338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0309000000-3a9c53b54a501eb4a077"}, "peaks": [[95.048698, 95.0], [107.012497, 12.0], [121.028099, 30.0], [151.002502, 219.0], [169.013199, 11.0], [178.997696, 134.0], [273.040497, 15.0], [301.035187, 999.0], [309.170288, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',4',6'-Trihydroxydihydrochalcone (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:2503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321878", "EXTRACTSCAN": "339", "SCANS": "339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-0004a104328bd404b333"}, "peaks": [[81.033203, 12.0], [122.036003, 16.0], [125.023102, 47.0], [173.059601, 17.0], [213.091599, 148.0], [239.070999, 33.0], [257.081909, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 32.0259 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321879", "EXTRACTSCAN": "340", "SCANS": "340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008c-9636000000-db17377a026aa7d877e9"}, "peaks": [[83.048698, 999.0], [93.033096, 217.0], [99.0439, 59.0], [109.028099, 75.0], [121.028099, 569.0], [138.927002, 12.0], [185.022995, 32.0], [189.091095, 270.0], [205.086304, 182.0], [215.070496, 34.0], [221.117798, 261.0], [237.113495, 23.0], [243.065796, 23.0], [283.059814, 12.0], [311.128693, 227.0], [343.15451, 656.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloronectrin (delta mass: 486.1775 Da; putative annotation: N/A; putative formula: C22H35N2O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "949.367000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_3:scan:4282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321880", "EXTRACTSCAN": "341", "SCANS": "341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0000900000-4dcab80aad2370b499f7"}, "peaks": [[59.012402, 94.0], [209.000397, 30.0], [237.067993, 10.0], [264.055115, 59.0], [265.063507, 29.0], [403.167999, 999.0], [463.189209, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 292.9977 Da; putative annotation: N/A; putative formula: C9H7N7O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:2847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321881", "EXTRACTSCAN": "342", "SCANS": "342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5690000000-def436a6560d0d515457"}, "peaks": [[59.012501, 17.0], [71.012497, 13.0], [72.9916, 11.0], [78.984596, 16.0], [79.956001, 418.0], [80.963799, 371.0], [81.951797, 17.0], [82.959503, 19.0], [85.028, 18.0], [92.049103, 12.0], [96.958801, 18.0], [102.945702, 13.0], [103.919098, 11.0], [113.0233, 36.0], [123.0439, 23.0], [124.006104, 125.0], [128.034302, 11.0], [132.044205, 98.0], [136.921402, 140.0], [137.059601, 29.0], [148.938797, 23.0], [149.985794, 16.0], [151.038895, 11.0], [154.888, 15.0], [162.019806, 11.0], [164.916702, 76.0], [167.034103, 12.0], [178.050598, 21.0], [178.086502, 46.0], [180.028, 28.0], [181.049698, 90.0], [195.051605, 148.0], [196.054092, 11.0], [203.001297, 49.0], [212.001694, 999.0], [213.005096, 95.0], [213.995895, 45.0], [217.016693, 15.0], [251.982605, 10.0], [258.008301, 14.0], [258.044006, 39.0], [261.007294, 59.0], [267.960205, 61.0], [269.020996, 33.0], [273.976105, 24.0], [327.073792, 14.0], [329.066986, 24.0], [347.098999, 13.0], [411.135101, 17.0], [462.959503, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 558.1453 Da; putative annotation: N/A; putative formula: C32H31O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321882", "EXTRACTSCAN": "343", "SCANS": "343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0930000000-f5668c69f4530f7944e4"}, "peaks": [[91.869102, 14.0], [92.025398, 42.0], [92.999298, 11.0], [109.745201, 11.0], [115.103302, 10.0], [130.183807, 10.0], [135.031296, 999.0], [136.034698, 52.0], [140.778397, 12.0], [183.743393, 11.0], [233.737595, 10.0], [267.074097, 371.0], [268.076996, 24.0], [418.233185, 11.0], [557.138977, 74.0], [672.218872, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 116.0482 Da; putative annotation: N/A; putative formula: C6H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d0:scan:1036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321883", "EXTRACTSCAN": "344", "SCANS": "344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-97c46bf47ec367f74381"}, "peaks": [[57.974602, 13.0], [59.012501, 66.0], [96.9589, 18.0], [99.140099, 16.0], [101.265297, 13.0], [109.028397, 42.0], [115.038902, 42.0], [119.049103, 24.0], [121.027802, 33.0], [122.889, 16.0], [130.086197, 42.0], [135.044205, 15.0], [137.059799, 331.0], [179.375198, 14.0], [181.049896, 999.0], [184.007095, 17.0], [224.012604, 80.0], [251.070206, 23.0], [263.742188, 18.0], [297.011902, 48.0], [297.099609, 35.0], [297.144501, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2`-Deoxyinosine (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D010d0:scan:168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321884", "EXTRACTSCAN": "345", "SCANS": "345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-2791000000-9bf373aacdc333f29248"}, "peaks": [[70.005302, 19.0], [71.012398, 26.0], [72.991798, 35.0], [74.0233, 33.0], [85.028297, 30.0], [87.0075, 41.0], [91.326599, 21.0], [96.9683, 44.0], [99.0075, 32.0], [105.892303, 27.0], [121.530502, 20.0], [125.023499, 29.0], [127.039597, 22.0], [128.034302, 24.0], [135.030197, 576.0], [151.038498, 31.0], [161.046005, 78.0], [168.026398, 26.0], [211.148193, 23.0], [251.078796, 999.0], [301.867401, 24.0], [319.065887, 80.0], [319.104401, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of guanosine CollisionEnergy:102040 (delta mass: 37.9739 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:28:scan:896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321885", "EXTRACTSCAN": "346", "SCANS": "346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0940000000-4a1cb26aad2b7eb54cf9"}, "peaks": [[74.025002, 43.0], [126.0317, 15.0], [133.0159, 122.0], [150.041397, 999.0], [282.084503, 531.0], [284.088287, 33.0], [284.159607, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 13-Keto-9Z,11E-octadecadienoic acid (delta mass: 45.9874 Da; putative annotation: N/A; putative formula: CH2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321886", "EXTRACTSCAN": "347", "SCANS": "347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0291000000-2b8a5e061cf1dd082447"}, "peaks": [[113.098503, 184.0], [139.1129, 17.0], [167.106003, 22.0], [179.106094, 25.0], [183.010406, 52.0], [195.137604, 29.0], [249.222504, 26.0], [293.212585, 999.0], [339.0513, 35.0], [339.200104, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 97.9775 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:51:scan:614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321887", "EXTRACTSCAN": "348", "SCANS": "348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9030000000-7e5aaa1dfea188e7d68c"}, "peaks": [[78.959503, 309.0], [96.970497, 999.0], [138.980392, 63.0], [168.989304, 44.0], [199.000397, 32.0], [259.022491, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 148.9307 Da; putative annotation: N/A; putative formula: CN3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.933000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:5363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321888", "EXTRACTSCAN": "349", "SCANS": "349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6290000000-d42964124da1bccd7ac2"}, "peaks": [[73.237297, 22.0], [79.313202, 22.0], [79.957199, 338.0], [80.964996, 345.0], [132.045593, 147.0], [139.898407, 108.0], [183.889008, 40.0], [212.003006, 999.0], [213.005798, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (delta mass: 308.1362 Da; putative annotation: N/A; putative formula: C9H21N6O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_RC4_01_8478:scan:367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321889", "EXTRACTSCAN": "350", "SCANS": "350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0109000000-306fb26a8a1998a3d298"}, "peaks": [[123.0457, 21.0], [147.044205, 14.0], [149.024704, 34.0], [191.0354, 112.0], [221.117996, 21.0], [263.130188, 46.0], [289.109497, 31.0], [307.119995, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid - 40.0 eV (delta mass: 428.3659 Da; putative annotation: N/A; putative formula: C29H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.464000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E7_Bell_pepper:scan:4126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321890", "EXTRACTSCAN": "351", "SCANS": "351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900001000-58f7a83d84caf35f7e27"}, "peaks": [[57.033699, 30.0], [97.065903, 106.0], [123.081001, 55.0], [125.097397, 999.0], [143.108505, 12.0], [187.098099, 714.0], [427.361786, 12.0], [615.459412, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Ile (delta mass: 37.9735 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:1799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321891", "EXTRACTSCAN": "352", "SCANS": "352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0490000000-f2cea52fb1fc117f8fe4"}, "peaks": [[82.065399, 14.0], [129.103806, 20.0], [130.087204, 249.0], [182.155594, 15.0], [199.182098, 261.0], [243.172195, 999.0], [245.1604, 10.0], [245.176605, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3'-monophosphate (delta mass: 230.0269 Da; putative annotation: N/A; putative formula: C3H6N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:2072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321892", "EXTRACTSCAN": "353", "SCANS": "353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0019000000-09128917e8ea953b5182"}, "peaks": [[78.959099, 15.0], [96.971001, 19.0], [211.004303, 39.0], [229.014496, 91.0], [346.060913, 999.0], [478.108795, 21.0], [576.08429, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 402.1696 Da; putative annotation: N/A; putative formula: C16H30N6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096905_n:scan:879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321893", "EXTRACTSCAN": "354", "SCANS": "354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-107r-9821240000-12f220c640bc21df08ba"}, "peaks": [[53.074299, 44.0], [55.929501, 57.0], [59.009899, 65.0], [59.012501, 812.0], [71.012398, 521.0], [73.027901, 73.0], [85.027901, 125.0], [88.885902, 58.0], [89.023102, 420.0], [95.6558, 58.0], [101.023102, 563.0], [103.112099, 58.0], [113.023201, 252.0], [115.038902, 55.0], [119.033798, 198.0], [130.4104, 52.0], [138.030899, 196.0], [143.034607, 73.0], [153.054993, 470.0], [175.132996, 56.0], [187.906693, 61.0], [202.0634, 113.0], [203.071198, 166.0], [233.082199, 176.0], [239.054398, 66.0], [261.585205, 59.0], [332.153198, 57.0], [371.115387, 106.0], [373.129913, 158.0], [404.150909, 167.0], [419.171509, 489.0], [581.225525, 999.0], [724.485413, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096880_n:scan:661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321894", "EXTRACTSCAN": "355", "SCANS": "355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9420000000-1b1b2ec53500c86d5fcf"}, "peaks": [[58.549099, 113.0], [59.012501, 784.0], [66.808296, 113.0], [71.012398, 892.0], [72.748802, 116.0], [83.607803, 117.0], [89.023003, 999.0], [101.022903, 192.0], [109.027802, 214.0], [113.022903, 200.0], [125.023003, 446.0], [143.361694, 128.0], [150.094604, 149.0], [153.017807, 185.0], [214.043106, 126.0], [225.076096, 222.0], [229.552399, 140.0], [281.516907, 124.0], [293.066803, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D3:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321895", "EXTRACTSCAN": "356", "SCANS": "356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0940000000-543ed2ebd5e5fe0b18ca"}, "peaks": [[78.959198, 68.0], [92.025398, 21.0], [98.956596, 12.0], [110.984901, 13.0], [114.9515, 16.0], [125.035599, 77.0], [135.031296, 999.0], [142.946503, 16.0], [154.945908, 11.0], [168.9617, 11.0], [170.941605, 18.0], [198.936996, 30.0], [267.073395, 566.0], [272.060303, 10.0], [335.065002, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Terphenyllin (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:3_DEG_lignin_met2:scan:2696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321896", "EXTRACTSCAN": "357", "SCANS": "357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-1129100000-b992bd5d54efb45f9fe6"}, "peaks": [[52.480202, 68.0], [68.439697, 85.0], [89.807297, 72.0], [135.044296, 138.0], [160.841599, 115.0], [184.440704, 78.0], [208.532806, 78.0], [220.462799, 173.0], [220.487701, 209.0], [228.986603, 86.0], [290.300293, 83.0], [307.060486, 220.0], [322.084503, 667.0], [337.108307, 999.0], [349.071198, 82.0], [417.064697, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU077154 Apigenin|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_502:scan:8431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321897", "EXTRACTSCAN": "358", "SCANS": "358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0290000000-f96952be60bbfaeccf42"}, "peaks": [[51.355202, 11.0], [82.4412, 12.0], [91.911003, 22.0], [93.2407, 10.0], [96.9599, 70.0], [105.0345, 16.0], [132.0, 11.0], [136.037201, 11.0], [153.071198, 33.0], [169.066498, 19.0], [171.045593, 25.0], [179.049606, 14.0], [180.057907, 84.0], [181.066101, 158.0], [182.037094, 98.0], [185.060699, 64.0], [195.046402, 25.0], [196.053101, 37.0], [197.060898, 200.0], [207.045593, 26.0], [210.032806, 125.0], [213.056396, 70.0], [223.0401, 12.0], [224.048294, 98.0], [225.032501, 16.0], [225.055893, 999.0], [225.079102, 23.0], [227.034897, 89.0], [240.042801, 60.0], [241.050705, 398.0], [269.016296, 24.0], [269.045593, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 296.9926 Da; putative annotation: N/A; putative formula: C8H15N3O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4H:scan:851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321898", "EXTRACTSCAN": "359", "SCANS": "359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-604b340eb758019e8696"}, "peaks": [[96.959801, 71.0], [138.970398, 111.0], [168.980896, 25.0], [198.991501, 448.0], [258.028687, 999.0], [555.02063, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 281.0187 Da; putative annotation: N/A; putative formula: C12H3N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4H:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321899", "EXTRACTSCAN": "360", "SCANS": "360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0690020000-bb3f339fa5c7d0594f2e"}, "peaks": [[96.959801, 72.0], [138.970306, 133.0], [168.980896, 25.0], [173.462601, 20.0], [198.991501, 518.0], [258.017212, 20.0], [258.028687, 999.0], [539.04657, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 383.0659 Da; putative annotation: N/A; putative formula: C13H17N7OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_A1-A12_NEG:scan:2145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321900", "EXTRACTSCAN": "361", "SCANS": "361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-1900000000-9a041a9355d413563f05"}, "peaks": [[51.6651, 35.0], [53.451199, 34.0], [62.038101, 37.0], [65.050499, 39.0], [65.543297, 40.0], [65.746399, 36.0], [69.219902, 40.0], [87.386101, 36.0], [104.488098, 44.0], [137.564499, 35.0], [138.735794, 41.0], [144.045395, 88.0], [146.060303, 317.0], [173.517395, 254.0], [173.526993, 498.0], [190.050201, 999.0], [191.054794, 79.0], [201.271393, 34.0], [207.077805, 42.0], [217.797104, 35.0], [228.233398, 41.0], [258.039001, 61.0], [338.479889, 40.0], [342.77121, 34.0], [403.093109, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GUANOSINE (delta mass: 305.0719 Da; putative annotation: N/A; putative formula: C7H11N7O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_F1-F12_NEG:scan:2056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321901", "EXTRACTSCAN": "362", "SCANS": "362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0960000000-feb6f927180be518e914"}, "peaks": [[78.166603, 11.0], [86.2593, 11.0], [133.015198, 25.0], [150.041397, 999.0], [151.044693, 14.0], [156.317993, 10.0], [162.216599, 11.0], [172.0233, 23.0], [173.520493, 223.0], [173.529495, 38.0], [175.911606, 11.0], [270.342407, 12.0], [282.07019, 20.0], [282.083313, 800.0], [282.101105, 17.0], [283.086212, 90.0], [304.065704, 94.0], [398.057007, 12.0], [484.887909, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Indoxyl sulfate from NIST14 (delta mass: 360.1063 Da; putative annotation: N/A; putative formula: C18H21N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "572.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321902", "EXTRACTSCAN": "363", "SCANS": "363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-9170000000-36606cd220840f9f86b8"}, "peaks": [[79.956802, 895.0], [80.964699, 487.0], [92.050201, 42.0], [108.021599, 26.0], [118.0299, 11.0], [120.0457, 16.0], [123.044998, 22.0], [132.045502, 215.0], [133.049194, 18.0], [203.001801, 19.0], [212.002396, 999.0], [213.005402, 94.0], [213.998901, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 249.068 Da; putative annotation: N/A; putative formula: C10H19NS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321903", "EXTRACTSCAN": "364", "SCANS": "364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-9140000000-9802a7768aeeb403fa45"}, "peaks": [[79.956802, 999.0], [80.964699, 356.0], [85.029099, 20.0], [92.050003, 51.0], [92.082199, 10.0], [96.9599, 20.0], [113.025002, 17.0], [132.045395, 173.0], [144.045807, 34.0], [212.002304, 661.0], [213.005798, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 443.0462 Da; putative annotation: N/A; putative formula: C24H13NO6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321904", "EXTRACTSCAN": "365", "SCANS": "365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4090000000-089cc29d7c12f4fb381a"}, "peaks": [[79.956802, 325.0], [80.9646, 260.0], [92.050102, 19.0], [92.083099, 15.0], [132.045395, 99.0], [212.002304, 999.0], [213.005493, 84.0], [291.959412, 48.0], [425.011902, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Allantoic acid (delta mass: 342.1165 Da; putative annotation: N/A; putative formula: C15H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321905", "EXTRACTSCAN": "366", "SCANS": "366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0900000000-6c10d564b4883427318f"}, "peaks": [[72.009003, 15.0], [89.035599, 131.0], [115.0149, 28.0], [132.041504, 638.0], [158.020706, 10.0], [175.024902, 53.0], [175.047195, 999.0], [175.061203, 14.0], [191.056198, 91.0], [202.078796, 35.0], [517.164612, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 111.9923 Da; putative annotation: N/A; putative formula: C3N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321906", "EXTRACTSCAN": "367", "SCANS": "367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-dd2be889f399b0ece379"}, "peaks": [[59.0131, 22.0], [71.013199, 10.0], [75.008202, 128.0], [89.024002, 43.0], [96.969299, 11.0], [101.0242, 17.0], [117.019203, 18.0], [119.034798, 13.0], [135.029694, 999.0], [136.033005, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE30:scan:2873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321907", "EXTRACTSCAN": "368", "SCANS": "368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-2900000000-a86575c68cf85ab6dfb8"}, "peaks": [[52.743198, 53.0], [56.716599, 42.0], [58.486099, 45.0], [58.545601, 42.0], [72.912399, 52.0], [76.038399, 51.0], [79.525703, 49.0], [82.837997, 47.0], [87.508904, 47.0], [99.925697, 57.0], [100.2463, 51.0], [106.2771, 41.0], [110.676003, 51.0], [111.585403, 43.0], [128.050507, 999.0], [144.045502, 135.0], [172.040405, 502.0], [178.090698, 55.0], [211.105103, 108.0], [214.958893, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU026052 Sulisobenzone|5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid (delta mass: 394.1824 Da; putative annotation: N/A; putative formula: C14H22N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_505:scan:6623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321908", "EXTRACTSCAN": "369", "SCANS": "369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0029000000-3cd81472bfd2d2af0b76"}, "peaks": [[79.957298, 42.0], [80.965103, 15.0], [91.9077, 13.0], [145.029404, 15.0], [227.071198, 133.0], [228.042892, 54.0], [228.980301, 29.0], [264.01059, 17.0], [290.996185, 28.0], [292.005005, 23.0], [307.02829, 999.0], [464.188812, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-dihydroxy-4'-methoxydihydrochalcone (delta mass: 370.111 Da; putative annotation: N/A; putative formula: C13H22O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321909", "EXTRACTSCAN": "370", "SCANS": "370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190100000-f8b20e6b88e18090583c"}, "peaks": [[121.029602, 42.0], [124.016701, 14.0], [139.0401, 12.0], [152.011597, 126.0], [165.019394, 16.0], [173.060898, 14.0], [191.056198, 18.0], [202.078796, 35.0], [225.113403, 10.0], [238.063599, 50.0], [253.087097, 82.0], [256.074188, 30.0], [271.097595, 999.0], [271.11319, 12.0], [271.124298, 13.0], [433.150604, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 488.3508 Da; putative annotation: N/A; putative formula: C31H52S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097164_n:scan:2199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321910", "EXTRACTSCAN": "371", "SCANS": "371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400010000-f09712becb1765975626"}, "peaks": [[54.510899, 73.0], [59.012402, 498.0], [71.012299, 571.0], [72.647102, 108.0], [73.903603, 88.0], [89.023003, 999.0], [101.023201, 181.0], [113.0233, 161.0], [119.033897, 193.0], [141.906601, 96.0], [143.033707, 106.0], [178.602295, 98.0], [179.055298, 280.0], [200.508499, 113.0], [248.156799, 108.0], [339.199707, 102.0], [495.815613, 105.0], [526.656982, 126.0], [555.345398, 114.0], [590.221497, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 534.2113 Da; putative annotation: N/A; putative formula: C38H31OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098432_n:scan:1023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321911", "EXTRACTSCAN": "372", "SCANS": "372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9510300000-6d069d571cb823a05097"}, "peaks": [[53.750401, 85.0], [56.499802, 78.0], [58.0812, 69.0], [59.012299, 617.0], [60.373798, 72.0], [64.623497, 81.0], [66.521797, 75.0], [70.423103, 83.0], [71.012398, 624.0], [85.027496, 85.0], [89.023003, 774.0], [90.049599, 81.0], [101.023102, 221.0], [106.9104, 83.0], [113.022697, 167.0], [119.033302, 106.0], [131.033493, 130.0], [149.044006, 96.0], [153.054504, 120.0], [157.322495, 104.0], [165.054901, 162.0], [171.312805, 93.0], [172.027695, 100.0], [175.097198, 187.0], [181.807404, 92.0], [235.097504, 198.0], [271.097107, 154.0], [272.102386, 99.0], [281.33429, 97.0], [371.152191, 111.0], [401.160889, 999.0], [551.209595, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 46.1659 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E2_NEG:scan:4570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321912", "EXTRACTSCAN": "373", "SCANS": "373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5209000000-162912a90542a8853f93"}, "peaks": [[56.935398, 13.0], [57.033298, 15.0], [59.009499, 16.0], [59.012501, 384.0], [69.356598, 14.0], [71.012497, 221.0], [80.675598, 13.0], [83.012497, 17.0], [85.028, 30.0], [89.023003, 170.0], [91.038803, 24.0], [101.023003, 108.0], [113.023102, 75.0], [119.033203, 72.0], [126.407799, 14.0], [127.111603, 14.0], [143.033905, 30.0], [161.044205, 25.0], [179.054596, 96.0], [201.112305, 120.0], [226.674103, 16.0], [299.293091, 14.0], [313.238403, 305.0], [313.272095, 23.0], [315.881592, 14.0], [341.10849, 999.0], [342.112305, 21.0], [387.114014, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Esculetin CollisionEnergy:102040 (delta mass: 79.9558 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321913", "EXTRACTSCAN": "374", "SCANS": "374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-852d8c9f3f6dac8a6035"}, "peaks": [[63.026501, 16.0], [89.037598, 22.0], [91.022499, 33.0], [92.1661, 13.0], [105.0355, 20.0], [107.016998, 10.0], [109.024399, 19.0], [121.030502, 15.0], [133.028793, 90.0], [135.002594, 27.0], [149.023697, 29.0], [177.018799, 999.0], [178.022202, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 402.1372 Da; putative annotation: N/A; putative formula: C20H26N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T3-2-E190_IR002_223:scan:4560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321914", "EXTRACTSCAN": "375", "SCANS": "375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg6-9303000000-a20b8b5f7ef1e97f91cf"}, "peaks": [[52.475101, 17.0], [58.0042, 81.0], [59.012199, 915.0], [59.212898, 16.0], [60.593899, 15.0], [65.521202, 16.0], [71.012199, 785.0], [72.991997, 17.0], [73.027901, 25.0], [83.011803, 17.0], [85.027901, 112.0], [87.007103, 84.0], [87.744499, 19.0], [89.022797, 720.0], [95.012299, 98.0], [101.022903, 508.0], [113.022797, 358.0], [119.033501, 184.0], [131.033295, 22.0], [143.033798, 90.0], [161.044403, 28.0], [179.055695, 30.0], [257.688812, 17.0], [321.069305, 18.0], [341.108612, 999.0], [370.890015, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:7:scan:2820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321915", "EXTRACTSCAN": "376", "SCANS": "376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-7a5f0ee60308c2f29c79"}, "peaks": [[85.066498, 142.0], [87.028, 17.0], [113.062202, 153.0], [115.041199, 372.0], [131.071793, 25.0], [157.0495, 48.0], [175.059296, 999.0], [260.038208, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000339 Tryptophan (delta mass: 204.0895 Da; putative annotation: N/A; putative formula: C11H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:1712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321916", "EXTRACTSCAN": "377", "SCANS": "377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3790000000-2ddad3605bf418b5f41e"}, "peaks": [[61.987, 65.0], [61.989601, 13.0], [65.316498, 11.0], [72.007698, 129.0], [74.0233, 133.0], [76.661903, 12.0], [91.801399, 44.0], [96.652199, 13.0], [108.758301, 12.0], [116.049301, 444.0], [119.227402, 13.0], [121.725197, 12.0], [130.064301, 16.0], [130.086395, 21.0], [142.064804, 118.0], [151.945404, 16.0], [158.577499, 13.0], [159.091507, 122.0], [169.133804, 12.0], [186.054794, 22.0], [192.928299, 38.0], [203.061996, 22.0], [203.081802, 999.0], [203.101501, 19.0], [204.086304, 20.0], [251.693207, 14.0], [361.000702, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU067754 2,4,5-Trichlorophenol (delta mass: 209.9218 Da; putative annotation: N/A; putative formula: C2H-2N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE75:scan:5417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321917", "EXTRACTSCAN": "378", "SCANS": "378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-3ea9cc28ddf7c4d6e277"}, "peaks": [[52.305801, 14.0], [54.6054, 10.0], [57.433498, 11.0], [62.1208, 12.0], [67.942703, 10.0], [68.170303, 11.0], [70.210297, 11.0], [76.104401, 14.0], [81.208702, 12.0], [85.5868, 11.0], [86.8629, 12.0], [90.992203, 12.0], [91.878403, 12.0], [96.696098, 11.0], [96.9599, 40.0], [99.8498, 14.0], [112.459602, 11.0], [114.721802, 12.0], [117.796501, 11.0], [122.964203, 45.0], [132.961502, 30.0], [149.122696, 13.0], [158.940903, 999.0], [160.937897, 457.0], [194.917603, 298.0], [196.914597, 282.0], [208.175003, 44.0], [243.931595, 16.0], [249.281906, 11.0], [330.005798, 14.0], [381.317902, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU128052 CP-457920|1,5-Naphthyridine-3-carboxamide, 6-ethoxy-1,4-dihydro-4-oxo-N-(phenylmethyl)-|N-benzyl-6-ethoxy-4-oxo-1H-1,5-naphthyridine-3-carboxamide (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_504:scan:7460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321918", "EXTRACTSCAN": "379", "SCANS": "379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0194000000-64d86725dfc33ff37653"}, "peaks": [[160.027802, 23.0], [161.035797, 107.0], [176.022797, 67.0], [189.067001, 13.0], [293.080414, 138.0], [294.088501, 999.0], [322.119904, 531.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B10_612:scan:2718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321919", "EXTRACTSCAN": "380", "SCANS": "380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-8d238d372747c51e9dd0"}, "peaks": [[51.0783, 45.0], [53.5467, 49.0], [54.227501, 55.0], [54.261299, 53.0], [57.431702, 45.0], [57.899799, 61.0], [59.013199, 77.0], [71.013199, 100.0], [73.028603, 85.0], [83.220802, 64.0], [89.0243, 84.0], [101.0242, 115.0], [147.079102, 70.0], [168.759903, 65.0], [169.630005, 64.0], [181.071793, 999.0], [199.488907, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 35.7819 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.854000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B9_618:scan:2745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321920", "EXTRACTSCAN": "381", "SCANS": "381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-2920000000-84796a5c2f513454ecfa"}, "peaks": [[50.9235, 25.0], [53.7565, 27.0], [59.013, 95.0], [71.013298, 111.0], [73.028801, 58.0], [73.319504, 29.0], [82.044502, 37.0], [88.019096, 28.0], [89.023804, 72.0], [90.3601, 28.0], [99.9254, 90.0], [101.0242, 77.0], [109.7117, 32.0], [116.615997, 34.0], [116.928299, 307.0], [136.7668, 32.0], [181.071701, 999.0], [181.087708, 51.0], [199.851105, 297.0], [216.853394, 285.0], [217.048203, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CATECHIN (delta mass: 478.1693 Da; putative annotation: N/A; putative formula: C21H34O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321921", "EXTRACTSCAN": "382", "SCANS": "382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0690000000-a640b7a06ef88ecb80b2"}, "peaks": [[57.033901, 10.0], [59.013302, 13.0], [71.013298, 18.0], [81.033798, 22.0], [83.013603, 16.0], [89.024399, 19.0], [95.049698, 22.0], [97.029602, 49.0], [109.029701, 222.0], [121.029503, 21.0], [123.0448, 106.0], [125.024498, 194.0], [135.044998, 17.0], [137.025101, 90.0], [139.040207, 32.0], [149.024399, 41.0], [151.039398, 87.0], [159.045593, 21.0], [160.052704, 14.0], [161.025604, 13.0], [161.060104, 53.0], [162.032104, 16.0], [164.012299, 33.0], [165.018997, 52.0], [167.035797, 26.0], [175.040695, 23.0], [175.077393, 14.0], [179.035004, 81.0], [187.039795, 53.0], [188.048401, 41.0], [202.0634, 22.0], [203.072098, 150.0], [205.051407, 100.0], [221.082504, 37.0], [227.072906, 26.0], [245.081497, 248.0], [247.0625, 15.0], [271.062286, 13.0], [289.072601, 999.0], [289.163605, 43.0], [293.091003, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.0557 Da; putative annotation: N/A; putative formula: C9H10NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:4613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321922", "EXTRACTSCAN": "383", "SCANS": "383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g3-9401000000-e3075a7721461b5008c3"}, "peaks": [[54.084702, 12.0], [54.876202, 15.0], [55.018299, 20.0], [57.034, 18.0], [58.005402, 130.0], [59.008701, 33.0], [59.013199, 838.0], [60.016499, 153.0], [64.958603, 16.0], [71.013397, 914.0], [72.016701, 277.0], [72.992798, 122.0], [73.0289, 21.0], [73.996002, 31.0], [83.013496, 35.0], [84.016998, 31.0], [85.029099, 134.0], [86.0326, 68.0], [87.008499, 76.0], [89.0242, 999.0], [90.027603, 260.0], [93.192101, 21.0], [95.013802, 37.0], [96.017197, 25.0], [99.529404, 18.0], [101.024498, 300.0], [102.027802, 134.0], [113.024498, 192.0], [114.027802, 133.0], [119.035103, 297.0], [119.043198, 32.0], [120.038399, 153.0], [131.034698, 42.0], [132.037994, 19.0], [143.034897, 64.0], [144.038895, 61.0], [147.035797, 20.0], [149.0457, 47.0], [150.049805, 18.0], [161.046005, 72.0], [162.048904, 63.0], [179.056198, 407.0], [180.059601, 315.0], [326.706512, 19.0], [342.11261, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 282.1615 Da; putative annotation: N/A; putative formula: C19H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098381_n:scan:1333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321923", "EXTRACTSCAN": "384", "SCANS": "384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-6910001000-835c44a90bc065b7e858"}, "peaks": [[59.012299, 999.0], [59.150299, 318.0], [64.598999, 301.0], [71.012199, 688.0], [89.022903, 488.0], [97.028198, 485.0], [101.0233, 549.0], [106.050102, 381.0], [112.984001, 599.0], [113.022903, 406.0], [119.033798, 557.0], [121.028397, 847.0], [165.055099, 593.0], [187.097198, 556.0], [299.164612, 784.0], [324.285889, 426.0], [561.096802, 488.0], [623.273071, 641.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 152.0466 Da; putative annotation: DL-3,4-Dihydroxyphenyl glycol; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_F1-F12_NEG:scan:2935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321924", "EXTRACTSCAN": "385", "SCANS": "385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-4df5024f5cb0708d1330"}, "peaks": [[122.036697, 62.0], [123.0373, 16.0], [123.040001, 19.0], [123.044601, 404.0], [124.048698, 17.0], [151.029907, 33.0], [151.033096, 48.0], [151.039398, 999.0], [151.048401, 10.0], [152.042694, 70.0], [169.0513, 12.0], [173.520493, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 164.0684 Da; putative annotation: D-Sorbitol; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321925", "EXTRACTSCAN": "386", "SCANS": "386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6900000000-fe0b4d4f01f94da69ad4"}, "peaks": [[55.0182, 20.0], [59.013, 411.0], [59.016102, 17.0], [71.0131, 326.0], [73.028801, 92.0], [74.640297, 12.0], [82.1054, 14.0], [83.013298, 47.0], [85.0289, 74.0], [87.008003, 22.0], [89.023903, 255.0], [91.040199, 13.0], [96.874496, 14.0], [97.028999, 35.0], [101.024002, 253.0], [103.033997, 13.0], [105.460602, 15.0], [113.024002, 87.0], [119.034698, 81.0], [131.034897, 33.0], [143.035095, 23.0], [161.045197, 73.0], [163.061096, 32.0], [179.056503, 96.0], [181.055298, 32.0], [181.071701, 999.0], [181.088104, 25.0], [221.066696, 81.0], [323.098694, 139.0], [378.577393, 15.0], [379.249298, 16.0], [444.831787, 19.0], [505.17511, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.0098 Da; putative annotation: MALIC ACID; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_05:scan:5174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321926", "EXTRACTSCAN": "387", "SCANS": "387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ar-9500000000-e475a18371fcbe79d55e"}, "peaks": [[53.204399, 112.0], [55.467098, 97.0], [59.012299, 960.0], [60.226898, 110.0], [60.7337, 104.0], [71.012299, 896.0], [83.841202, 103.0], [89.022797, 999.0], [90.626099, 98.0], [101.022903, 205.0], [113.023003, 157.0], [115.002296, 230.0], [119.033401, 165.0], [133.012802, 926.0], [179.054993, 231.0], [182.796799, 117.0], [207.170807, 115.0], [233.231201, 113.0], [271.51059, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-Aminoadipic acid - 40.0 eV (delta mass: 114.031 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P6_C1-C12_NEG:scan:2583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321927", "EXTRACTSCAN": "388", "SCANS": "388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xu-0900000000-a1029a11e881f60c8717"}, "peaks": [[96.044998, 24.0], [98.057297, 11.0], [98.0606, 206.0], [112.035698, 16.0], [112.039803, 343.0], [113.023697, 35.0], [113.0439, 14.0], [114.056099, 21.0], [114.092499, 13.0], [116.064697, 24.0], [116.066803, 39.0], [116.071098, 800.0], [117.074303, 29.0], [126.092598, 17.0], [131.035202, 22.0], [142.037903, 11.0], [142.041595, 29.0], [142.044495, 49.0], [142.050293, 999.0], [142.122894, 36.0], [143.053604, 45.0], [150.091797, 63.0], [160.0504, 24.0], [160.053696, 38.0], [160.060806, 831.0], [160.070297, 10.0], [161.065399, 38.0], [168.103607, 16.0], [173.520294, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_36_Col_Amb_3h_5ul_ddms2:scan:1324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321928", "EXTRACTSCAN": "389", "SCANS": "389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054t-9822000000-999726acf28d05c20227"}, "peaks": [[57.344101, 73.0], [58.451302, 66.0], [59.012798, 700.0], [65.163399, 69.0], [68.696404, 68.0], [70.376297, 66.0], [71.012802, 461.0], [72.386497, 61.0], [72.4925, 73.0], [75.071404, 66.0], [75.760399, 71.0], [78.957901, 98.0], [82.216301, 63.0], [85.028397, 100.0], [86.819504, 59.0], [87.007599, 146.0], [88.164497, 65.0], [88.987, 94.0], [89.0233, 511.0], [96.021103, 66.0], [96.968399, 118.0], [97.602997, 65.0], [101.023399, 364.0], [105.431, 69.0], [113.023201, 113.0], [118.945999, 71.0], [119.033798, 159.0], [125.023201, 92.0], [127.050102, 209.0], [128.034103, 74.0], [143.033997, 108.0], [145.060806, 999.0], [161.044601, 270.0], [164.615601, 80.0], [179.055206, 401.0], [196.4646, 73.0], [200.765106, 72.0], [203.019608, 80.0], [207.283005, 69.0], [217.576294, 264.0], [240.859406, 79.0], [247.825897, 77.0], [270.917297, 74.0], [272.629211, 78.0], [295.437805, 74.0], [300.33551, 68.0], [310.149506, 83.0], [314.598206, 68.0], [341.108093, 441.0], [356.646088, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-glutamic acid (delta mass: 211.0453 Da; putative annotation: N/A; putative formula: C5H5N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:1871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321929", "EXTRACTSCAN": "390", "SCANS": "390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-744ed3510ca8a88334a4"}, "peaks": [[52.543499, 10.0], [59.013401, 25.0], [68.6959, 12.0], [74.277702, 10.0], [77.9916, 12.0], [79.5494, 11.0], [102.055901, 29.0], [109.974098, 11.0], [126.0569, 12.0], [128.0354, 156.0], [144.066696, 35.0], [170.045593, 134.0], [184.770996, 12.0], [188.042892, 18.0], [188.056305, 999.0], [210.038498, 151.0], [399.094086, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 172.0739 Da; putative annotation: N/A; putative formula: C8H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F9:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321930", "EXTRACTSCAN": "391", "SCANS": "391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9800000000-2286fd168abec074301c"}, "peaks": [[57.033798, 411.0], [59.013199, 588.0], [64.764297, 168.0], [67.415199, 142.0], [70.061401, 146.0], [71.013298, 597.0], [74.681999, 155.0], [74.940804, 138.0], [89.0243, 984.0], [98.918198, 177.0], [99.045097, 422.0], [101.024597, 274.0], [113.024803, 180.0], [127.076698, 885.0], [131.071503, 383.0], [142.962997, 214.0], [146.011093, 180.0], [171.066498, 999.0], [179.057297, 259.0], [185.091995, 166.0], [270.23349, 177.0], [323.903412, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Aspartic acid (delta mass: 97.9776 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL27:scan:2864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321931", "EXTRACTSCAN": "392", "SCANS": "392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-f698e5a38038a073eed2"}, "peaks": [[70.028801, 12.0], [71.013802, 34.0], [78.959, 114.0], [88.040604, 444.0], [96.968597, 36.0], [114.019096, 30.0], [115.0037, 164.0], [131.632797, 16.0], [132.030396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 97.9785 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M6-0803-NEG:scan:1530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321932", "EXTRACTSCAN": "393", "SCANS": "393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1190000000-91c1070954f514518297"}, "peaks": [[78.959198, 120.0], [96.970398, 75.0], [127.051498, 17.0], [138.981598, 15.0], [145.062103, 87.0], [241.013596, 14.0], [241.082001, 15.0], [259.023804, 999.0], [357.072906, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 97.9448 Da; putative annotation: N/A; putative formula: C3H-2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.967000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH5-0803-NEG:scan:1804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321933", "EXTRACTSCAN": "394", "SCANS": "394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-7290000000-7cc2bcb26aece834c85e"}, "peaks": [[78.959099, 67.0], [96.965698, 861.0], [98.072403, 14.0], [112.987801, 49.0], [138.978806, 68.0], [168.995102, 73.0], [199.002396, 120.0], [223.005203, 43.0], [247.0513, 46.0], [259.023895, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 249.1362 Da; putative annotation: N/A; putative formula: C14H19NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C6:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321934", "EXTRACTSCAN": "395", "SCANS": "395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-062i-9810000000-d16f81b2aa15db847b8e"}, "peaks": [[59.0131, 556.0], [59.827202, 148.0], [60.155102, 120.0], [61.115898, 125.0], [71.013199, 727.0], [72.6502, 112.0], [89.023903, 999.0], [100.862099, 170.0], [101.024002, 277.0], [110.7948, 152.0], [113.024498, 195.0], [119.034698, 257.0], [125.097, 407.0], [153.0923, 234.0], [169.087296, 330.0], [170.090698, 332.0], [179.057297, 201.0], [214.2621, 175.0], [238.840393, 169.0], [385.189789, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 46.0569 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:7257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321935", "EXTRACTSCAN": "396", "SCANS": "396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2920000000-26e363de293be5c522c2"}, "peaks": [[59.012798, 99.0], [61.9874, 52.0], [65.5121, 33.0], [67.2258, 43.0], [71.013, 38.0], [72.992104, 48.0], [85.039703, 290.0], [87.055397, 143.0], [89.023499, 66.0], [101.023399, 87.0], [113.034599, 96.0], [120.730698, 38.0], [130.0867, 89.0], [139.111801, 90.0], [181.071106, 999.0], [183.055603, 871.0], [183.092407, 295.0], [183.113998, 255.0], [183.138794, 134.0], [184.059296, 47.0], [184.076797, 56.0], [184.134506, 46.0], [199.181305, 459.0], [204.323196, 32.0], [209.119202, 78.0], [227.083298, 196.0], [227.104004, 182.0], [227.129593, 412.0], [227.179092, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 84.0218 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321936", "EXTRACTSCAN": "397", "SCANS": "397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9830000000-2b1dd5b8781bd141f3b5"}, "peaks": [[53.4748, 221.0], [59.012699, 999.0], [61.987301, 269.0], [62.4841, 214.0], [64.624702, 227.0], [71.012802, 905.0], [73.028297, 453.0], [83.012802, 302.0], [89.0233, 941.0], [101.023102, 606.0], [102.775299, 254.0], [111.0075, 771.0], [113.022797, 370.0], [119.033798, 353.0], [128.034103, 575.0], [170.117203, 259.0], [175.569901, 215.0], [183.285797, 290.0], [189.600403, 210.0], [190.215302, 280.0], [201.898102, 221.0], [221.091599, 437.0], [237.3125, 208.0], [238.083206, 255.0], [260.046509, 232.0], [282.794006, 250.0], [292.458801, 255.0], [425.184692, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-CARBOXALDEHYDE (delta mass: 44.0145 Da; putative annotation: N/A; putative formula: C2H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:2806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321937", "EXTRACTSCAN": "398", "SCANS": "398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-15dda2edf2eb4efad264"}, "peaks": [[65.997398, 23.0], [65.997902, 34.0], [65.998398, 32.0], [74.023102, 30.0], [74.023697, 56.0], [74.0243, 79.0], [74.024902, 68.0], [74.025497, 41.0], [79.956001, 33.0], [79.956596, 55.0], [79.957298, 63.0], [79.958, 45.0], [79.958702, 24.0], [98.023399, 24.0], [98.0243, 36.0], [98.0252, 35.0], [98.026199, 22.0], [108.043297, 22.0], [108.044296, 41.0], [108.045403, 60.0], [108.046501, 53.0], [108.047501, 32.0], [114.055603, 32.0], [114.056801, 30.0], [116.049896, 26.0], [116.051102, 27.0], [142.049301, 24.0], [142.050903, 30.0], [142.052505, 22.0], [144.038605, 35.0], [144.040298, 119.0], [144.041901, 388.0], [144.043503, 711.0], [144.045197, 999.0], [144.046799, 858.0], [144.048401, 521.0], [144.050095, 209.0], [144.051697, 57.0], [159.032104, 21.0], [188.033493, 22.0], [188.035904, 26.0], [188.050598, 42.0], [188.052994, 70.0], [188.055496, 86.0], [188.057907, 64.0], [188.060394, 37.0], [188.089493, 30.0], [188.091904, 45.0], [188.094406, 41.0], [188.096802, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 259.0367 Da; putative annotation: N/A; putative formula: C9H14N3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4H:scan:860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321938", "EXTRACTSCAN": "399", "SCANS": "399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-4d82045f631e318fc0e2"}, "peaks": [[96.959801, 72.0], [138.970398, 111.0], [168.981003, 25.0], [198.991501, 438.0], [258.028687, 999.0], [258.041199, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:3878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321939", "EXTRACTSCAN": "400", "SCANS": "400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-8913000000-3340f4a0b69eaafc6c66"}, "peaks": [[50.188202, 180.0], [55.962002, 231.0], [59.013199, 514.0], [59.0238, 192.0], [63.5975, 226.0], [64.133003, 227.0], [70.423897, 228.0], [71.0131, 327.0], [74.143898, 238.0], [81.5765, 237.0], [86.1558, 218.0], [87.0084, 279.0], [89.024002, 810.0], [101.0242, 429.0], [107.311996, 256.0], [113.024498, 736.0], [115.370697, 236.0], [116.771599, 261.0], [119.034897, 456.0], [123.171799, 262.0], [132.673599, 225.0], [144.216599, 265.0], [155.208893, 208.0], [160.267807, 239.0], [162.181503, 265.0], [179.056305, 405.0], [206.141998, 245.0], [224.689697, 241.0], [341.109009, 999.0], [341.880615, 294.0], [367.248688, 274.0], [367.352295, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 342.1469 Da; putative annotation: N/A; putative formula: C20H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098496_n:scan:1149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321940", "EXTRACTSCAN": "401", "SCANS": "401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9526100000-cb69c987dbccff34a509"}, "peaks": [[59.012402, 796.0], [68.959297, 55.0], [71.012398, 618.0], [77.942299, 62.0], [82.767197, 68.0], [83.012398, 115.0], [83.048698, 67.0], [86.006401, 63.0], [87.006897, 72.0], [89.022903, 999.0], [101.022797, 216.0], [111.7584, 62.0], [112.984398, 103.0], [113.022903, 195.0], [118.573601, 59.0], [119.033897, 98.0], [121.028, 84.0], [123.496803, 56.0], [130.529495, 62.0], [131.033997, 86.0], [143.105698, 63.0], [144.558701, 72.0], [149.044907, 100.0], [160.103394, 60.0], [168.842499, 64.0], [187.095993, 77.0], [189.091202, 195.0], [207.064697, 112.0], [220.073502, 152.0], [225.113602, 90.0], [235.097702, 228.0], [293.081696, 82.0], [295.134186, 205.0], [311.094513, 92.0], [313.071808, 74.0], [313.145294, 212.0], [326.116211, 176.0], [332.780487, 66.0], [341.139709, 160.0], [345.900513, 79.0], [356.128113, 70.0], [357.135315, 85.0], [358.138794, 162.0], [359.106903, 97.0], [359.144501, 203.0], [371.150391, 791.0], [446.536102, 79.0], [475.197205, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 42.0096 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "109.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321941", "EXTRACTSCAN": "402", "SCANS": "402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9400000000-e51510d12c26b42cc131"}, "peaks": [[50.002499, 56.0], [58.028702, 88.0], [64.018097, 24.0], [65.013397, 41.0], [67.029099, 999.0], [68.0131, 110.0], [79.029099, 46.0], [81.044601, 11.0], [81.992302, 23.0], [82.028702, 286.0], [109.003502, 14.0], [109.028397, 26.0], [109.039703, 779.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-indol-4-ol (delta mass: 171.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S058:scan:7120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321942", "EXTRACTSCAN": "403", "SCANS": "403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0911000000-797debc5f03b74f439c1"}, "peaks": [[104.052498, 236.0], [107.049004, 184.0], [108.056, 114.0], [109.037697, 115.0], [113.025002, 493.0], [131.037903, 283.0], [132.046097, 999.0], [141.003204, 164.0], [175.023407, 399.0], [297.09549, 189.0], [298.128906, 190.0], [299.078613, 95.0], [302.086487, 191.0], [302.973602, 191.0], [303.082214, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-phenylalanine (delta mass: 206.0431 Da; putative annotation: N/A; putative formula: C10H11N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0169_1:scan:1227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321943", "EXTRACTSCAN": "404", "SCANS": "404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390000000-de204b948d6d7bb1f02a"}, "peaks": [[51.521099, 11.0], [58.0285, 26.0], [70.028603, 20.0], [91.0541, 21.0], [147.044098, 60.0], [164.070801, 340.0], [206.081802, 999.0], [207.085098, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-phenylalanine (delta mass: 229.0706 Da; putative annotation: N/A; putative formula: C9H15N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0169_2:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321944", "EXTRACTSCAN": "405", "SCANS": "405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390100000-b7d73a6f36ad0cf678ae"}, "peaks": [[51.519798, 11.0], [58.028599, 27.0], [70.028503, 34.0], [91.054001, 19.0], [111.0075, 11.0], [147.044006, 71.0], [164.070694, 356.0], [191.0186, 16.0], [206.081604, 999.0], [207.085007, 51.0], [435.153687, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 504.1688 Da; putative annotation: N/A; putative formula: C24H32N4O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run945:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321945", "EXTRACTSCAN": "406", "SCANS": "406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-765ae1652fc097661e50"}, "peaks": [[85.029404, 15.0], [87.008698, 26.0], [111.008698, 200.0], [129.019394, 19.0], [173.009201, 24.0], [191.019608, 999.0], [191.029694, 11.0], [191.0354, 18.0], [191.055801, 18.0], [202.078796, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 175.0585 Da; putative annotation: N/A; putative formula: C7H14NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD4-0803-NEG:scan:1810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321946", "EXTRACTSCAN": "407", "SCANS": "407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3390000000-bc5f12ed7962aa511cbb"}, "peaks": [[78.960297, 60.0], [88.040497, 14.0], [96.972099, 358.0], [130.057098, 14.0], [138.984894, 50.0], [156.035202, 15.0], [168.992599, 70.0], [174.045395, 212.0], [199.007507, 70.0], [223.012299, 13.0], [241.013397, 60.0], [258.206299, 12.0], [259.028992, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PLATYPHYLLENONE (delta mass: 47.0087 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:11197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321947", "EXTRACTSCAN": "408", "SCANS": "408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-6920000000-a3f11bc180c2bce7be1c"}, "peaks": [[83.049698, 825.0], [84.053001, 82.0], [93.034103, 24.0], [95.049797, 13.0], [109.029297, 14.0], [189.091904, 999.0], [190.095306, 271.0], [191.098297, 21.0], [201.113007, 10.0], [209.118103, 11.0], [295.133789, 204.0], [296.137085, 95.0], [297.140106, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dCMP CollisionEnergy:102040 (delta mass: 173.9652 Da; putative annotation: N/A; putative formula: C4H3N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_F:scan:3666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321948", "EXTRACTSCAN": "409", "SCANS": "409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-9505000000-dda8afb0a451b8c2c22d"}, "peaks": [[59.012299, 21.0], [63.647099, 18.0], [71.479103, 17.0], [71.641502, 16.0], [77.976196, 17.0], [78.957497, 999.0], [78.961899, 40.0], [83.620102, 18.0], [96.968201, 355.0], [110.034401, 141.0], [117.687202, 19.0], [119.0158, 87.0], [119.532501, 18.0], [127.145103, 21.0], [133.968506, 21.0], [135.609497, 18.0], [176.994797, 179.0], [195.0056, 490.0], [263.044312, 32.0], [306.049896, 938.0], [307.055206, 41.0], [428.515991, 24.0], [461.290894, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 493.1641 Da; putative annotation: N/A; putative formula: C22H31N5O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "834.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321949", "EXTRACTSCAN": "410", "SCANS": "410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-1905000000-3bf2acf75943c2e61178"}, "peaks": [[59.012402, 80.0], [68.490898, 12.0], [71.012299, 69.0], [89.022903, 202.0], [101.022903, 74.0], [113.023003, 74.0], [119.033501, 123.0], [131.033707, 19.0], [133.014099, 35.0], [143.0336, 55.0], [149.044296, 18.0], [150.040894, 996.0], [161.044296, 64.0], [179.054993, 277.0], [341.108398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoquercitin (delta mass: 386.1196 Da; putative annotation: N/A; putative formula: C22H26S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321950", "EXTRACTSCAN": "411", "SCANS": "411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0108900000-5375e471809ea66f31ab"}, "peaks": [[125.0242, 19.0], [148.731796, 11.0], [148.751602, 36.0], [151.002899, 18.0], [173.534805, 27.0], [173.553406, 17.0], [178.997894, 14.0], [255.029297, 14.0], [271.025085, 37.0], [300.027313, 496.0], [300.065887, 22.0], [301.034607, 228.0], [316.022095, 209.0], [317.028809, 52.0], [407.079193, 12.0], [463.088013, 999.0], [464.0914, 81.0], [547.870117, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 506.216 Da; putative annotation: N/A; putative formula: C27H38O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321951", "EXTRACTSCAN": "412", "SCANS": "412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0118900000-3a851955763b233d7e97"}, "peaks": [[151.002899, 29.0], [169.013397, 19.0], [173.544998, 84.0], [178.998093, 25.0], [255.029297, 47.0], [271.0242, 52.0], [284.031708, 53.0], [300.026886, 525.0], [301.034302, 471.0], [302.037598, 22.0], [447.092407, 999.0], [448.095795, 81.0], [953.115479, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2R,4aS,6aS,6bR,9R,10R,11R,12aR)-1,10,11-trihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (delta mass: 504.3452 Da; putative annotation: N/A; putative formula: C30H48O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:11351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321952", "EXTRACTSCAN": "413", "SCANS": "413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0000190000-fb7aa369aa10efc08c0d"}, "peaks": [[409.309814, 42.0], [421.307587, 14.0], [441.336212, 33.0], [453.300415, 17.0], [457.32901, 12.0], [485.325409, 46.0], [503.336304, 999.0], [504.3396, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 312.0777 Da; putative annotation: N/A; putative formula: C15H13N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_17_T10_NEG:scan:2971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321953", "EXTRACTSCAN": "414", "SCANS": "414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9140000000-dec77f85b5613ba0cf1e"}, "peaks": [[79.953697, 18.0], [79.9543, 35.0], [79.955002, 125.0], [79.955704, 404.0], [79.956398, 726.0], [79.9571, 999.0], [79.957703, 834.0], [79.958397, 501.0], [79.959099, 193.0], [79.959801, 55.0], [79.960403, 20.0], [79.961098, 17.0], [80.962502, 26.0], [80.963203, 94.0], [80.963898, 204.0], [80.9646, 323.0], [80.965302, 338.0], [80.966003, 224.0], [80.966698, 113.0], [80.9673, 33.0], [92.050102, 23.0], [92.051003, 22.0], [120.045403, 18.0], [122.024498, 20.0], [122.025803, 16.0], [131.037201, 19.0], [131.038605, 19.0], [132.041199, 27.0], [132.042603, 78.0], [132.044098, 131.0], [132.045502, 165.0], [132.046997, 124.0], [132.048401, 71.0], [132.049896, 23.0], [165.0392, 16.0], [165.041199, 27.0], [165.043198, 35.0], [165.045197, 27.0], [165.047195, 15.0], [211.991699, 42.0], [211.994598, 155.0], [211.997604, 348.0], [212.000504, 556.0], [212.003403, 596.0], [212.006302, 401.0], [212.009293, 207.0], [212.012207, 62.0], [212.015106, 20.0], [260.020508, 17.0], [260.024414, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one (delta mass: 558.1502 Da; putative annotation: N/A; putative formula: C35H26O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3114:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321954", "EXTRACTSCAN": "415", "SCANS": "415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910000000-cde08ffd274d68c87db5"}, "peaks": [[113.025703, 126.0], [121.065201, 27.0], [123.044403, 28.0], [149.025208, 15.0], [165.055206, 999.0], [166.058395, 106.0], [177.056, 87.0], [178.057098, 14.0], [291.087402, 213.0], [292.093903, 54.0], [293.094086, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00160628-06!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 450.1122 Da; putative annotation: N/A; putative formula: C16H22N2O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1059.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_RC4_01_2981:scan:207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321955", "EXTRACTSCAN": "416", "SCANS": "416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0028009000-0db060b89fdab25235e2"}, "peaks": [[99.045197, 36.0], [113.028397, 18.0], [135.044693, 15.0], [151.004501, 37.0], [177.020203, 19.0], [179.002396, 25.0], [211.033707, 11.0], [243.026093, 12.0], [254.025894, 23.0], [255.030197, 23.0], [255.069901, 23.0], [270.554993, 13.0], [271.024994, 144.0], [272.036591, 44.0], [299.874512, 12.0], [300.029114, 671.0], [301.034485, 366.0], [302.897705, 23.0], [325.602814, 25.0], [326.819611, 17.0], [354.20929, 16.0], [609.148071, 999.0], [610.154419, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((1-(4-Nitrobenzoyl)prolyl)amino)benzoic acid (delta mass: 383.1046 Da; putative annotation: N/A; putative formula: C10H21N7O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_GG5_01_3056:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321956", "EXTRACTSCAN": "417", "SCANS": "417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0129000000-30ce10786e65df4742ef"}, "peaks": [[121.028702, 10.0], [122.022903, 52.0], [136.038193, 30.0], [151.026199, 40.0], [163.049301, 35.0], [166.014603, 10.0], [191.079803, 31.0], [215.079803, 13.0], [217.0242, 10.0], [219.076508, 239.0], [241.061401, 38.0], [245.055893, 45.0], [338.112793, 53.0], [382.104095, 999.0], [383.109589, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Valylphenylalanine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:2_b2t1_blank:scan:1213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321957", "EXTRACTSCAN": "418", "SCANS": "418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0790000000-609e36e7c3db66b3bd43"}, "peaks": [[91.054199, 14.0], [115.0867, 617.0], [147.044296, 177.0], [164.070908, 114.0], [219.150101, 54.0], [263.140106, 999.0], [303.120209, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 327.0961 Da; putative annotation: N/A; putative formula: C17H18N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:3869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321958", "EXTRACTSCAN": "419", "SCANS": "419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2903000000-3ddbdc4175dff7fd7d0c"}, "peaks": [[59.013599, 72.0], [71.013702, 23.0], [75.008698, 59.0], [85.029404, 177.0], [87.008499, 19.0], [89.024399, 12.0], [95.013802, 70.0], [99.008698, 86.0], [103.0037, 74.0], [113.024399, 999.0], [115.003502, 19.0], [117.019203, 50.0], [129.019394, 39.0], [150.055801, 252.0], [157.014099, 32.0], [175.024704, 399.0], [308.077789, 15.0], [326.088196, 760.0], [326.118195, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 282.0971 Da; putative annotation: N/A; putative formula: C4H14N10O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:3891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321959", "EXTRACTSCAN": "420", "SCANS": "420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2903000000-21a1b5818391e1735691"}, "peaks": [[59.013599, 69.0], [71.013702, 25.0], [75.008698, 50.0], [85.029404, 157.0], [87.008499, 18.0], [89.0243, 13.0], [92.064499, 12.0], [95.013802, 71.0], [99.008698, 85.0], [103.0037, 77.0], [113.024399, 999.0], [115.003601, 19.0], [117.019402, 53.0], [129.019104, 33.0], [150.043701, 10.0], [150.055893, 239.0], [157.014404, 32.0], [175.024704, 406.0], [308.076691, 18.0], [326.088409, 732.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 214.0971 Da; putative annotation: N/A; putative formula: C10H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:1920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321960", "EXTRACTSCAN": "421", "SCANS": "421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0900000000-c11cf8d8cf597b803f60"}, "peaks": [[85.028503, 60.0], [87.007698, 80.0], [111.007797, 551.0], [125.008598, 10.0], [129.018402, 43.0], [168.998596, 25.0], [173.008698, 33.0], [191.018997, 999.0], [196.993393, 40.0], [216.849396, 12.0], [405.029205, 14.0], [405.116302, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine monophosphate (delta mass: 168.027 Da; putative annotation: N/A; putative formula: C4H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321961", "EXTRACTSCAN": "422", "SCANS": "422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-6398000000-0035c7695b795b384ff5"}, "peaks": [[56.5177, 23.0], [78.958, 500.0], [84.643204, 23.0], [88.686996, 25.0], [89.136101, 27.0], [95.221497, 27.0], [96.968498, 164.0], [106.241501, 30.0], [115.247002, 25.0], [134.045807, 127.0], [142.562698, 25.0], [148.058395, 30.0], [148.395401, 25.0], [167.020493, 61.0], [171.005402, 28.0], [192.734497, 27.0], [211.000702, 979.0], [211.452393, 28.0], [264.589996, 26.0], [346.055206, 999.0], [365.882812, 28.0], [419.883698, 28.0], [435.476715, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 347.0636 Da; putative annotation: N/A; putative formula: C10H14N5O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "538.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321962", "EXTRACTSCAN": "423", "SCANS": "423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1910000000-9483051020df022e0ec5"}, "peaks": [[59.5243, 23.0], [59.605202, 19.0], [72.013802, 19.0], [78.957901, 63.0], [85.028503, 54.0], [87.007698, 90.0], [92.790497, 21.0], [95.7323, 20.0], [96.968597, 25.0], [102.670998, 20.0], [111.007698, 546.0], [113.034302, 20.0], [129.018204, 27.0], [134.046494, 30.0], [147.487, 21.0], [147.846802, 21.0], [162.224197, 20.0], [173.008698, 37.0], [178.478394, 21.0], [181.070602, 19.0], [191.019104, 999.0], [208.699799, 22.0], [211.000595, 110.0], [217.9832, 42.0], [295.005615, 24.0], [303.502197, 46.0], [346.055511, 95.0], [348.287109, 21.0], [456.081909, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-aspartic acid (delta mass: 169.0357 Da; putative annotation: N/A; putative formula: C11H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_F:scan:2706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321963", "EXTRACTSCAN": "424", "SCANS": "424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-a67698cff54eb2cf3eea"}, "peaks": [[71.012398, 20.0], [102.054703, 100.0], [115.002403, 223.0], [128.034195, 12.0], [146.044907, 999.0], [147.048492, 24.0], [168.026993, 17.0], [186.025101, 105.0], [255.047104, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kuwanon C (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:3214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321964", "EXTRACTSCAN": "425", "SCANS": "425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0382900000-5c34323fe68c354c4eff"}, "peaks": [[109.028, 137.0], [121.028099, 66.0], [124.015099, 10.0], [148.955505, 35.0], [149.096497, 11.0], [193.086105, 147.0], [201.018707, 12.0], [216.943695, 23.0], [219.065704, 37.0], [227.070999, 48.0], [230.058304, 14.0], [243.066101, 16.0], [283.0242, 26.0], [284.931793, 12.0], [297.040314, 54.0], [299.128601, 827.0], [309.040192, 136.0], [311.12851, 91.0], [319.021698, 27.0], [352.095612, 40.0], [421.165497, 999.0], [443.147308, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyldihydrosphingosine (delta mass: 226.2293 Da; putative annotation: N/A; putative formula: C15H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "568.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:3330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321965", "EXTRACTSCAN": "426", "SCANS": "426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-5139000000-a5c861ab1685a4d17a2f"}, "peaks": [[57.0331, 41.0], [58.028301, 33.0], [59.012299, 60.0], [84.0439, 729.0], [100.038902, 155.0], [239.237503, 202.0], [266.248413, 21.0], [268.264587, 21.0], [294.279907, 233.0], [300.290588, 59.0], [310.274994, 273.0], [324.29071, 28.0], [342.301086, 999.0], [356.317108, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 302.0635 Da; putative annotation: N/A; putative formula: C7H19N4O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:2184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321966", "EXTRACTSCAN": "427", "SCANS": "427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6190000000-097850ddb41db2b7a4f3"}, "peaks": [[51.230301, 21.0], [62.367699, 23.0], [62.695999, 24.0], [68.962502, 24.0], [71.704903, 23.0], [79.955704, 365.0], [80.9636, 332.0], [130.384598, 25.0], [132.044205, 121.0], [132.186493, 26.0], [185.428101, 28.0], [211.986298, 21.0], [212.001602, 999.0], [212.0224, 51.0], [257.076202, 28.0], [372.845306, 31.0], [423.93869, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 347.0627 Da; putative annotation: N/A; putative formula: C20H15NOP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:2228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321967", "EXTRACTSCAN": "428", "SCANS": "428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6090000000-899778892c0b8a9e78e9"}, "peaks": [[52.050499, 19.0], [58.2108, 20.0], [58.409199, 18.0], [79.955902, 381.0], [80.963699, 322.0], [132.044403, 98.0], [210.449997, 24.0], [212.001801, 999.0], [407.182312, 29.0], [478.059387, 27.0], [498.041687, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 162.0319 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-B-CC:scan:3196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321968", "EXTRACTSCAN": "429", "SCANS": "429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8790000000-49cb409a69a43901a96e"}, "peaks": [[51.767502, 22.0], [57.032902, 35.0], [59.012199, 50.0], [59.0313, 27.0], [64.971603, 23.0], [71.012199, 41.0], [85.028, 798.0], [111.0075, 31.0], [129.0177, 71.0], [133.012604, 38.0], [147.028793, 48.0], [157.153, 32.0], [162.510605, 27.0], [166.105301, 30.0], [173.009399, 26.0], [179.033798, 36.0], [191.018997, 482.0], [209.0298, 999.0], [335.010803, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salbutamol (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D152_NEG:scan:657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321969", "EXTRACTSCAN": "430", "SCANS": "430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2195000000-3ad6b12c28ec5ac80b3d"}, "peaks": [[59.115898, 12.0], [63.056801, 12.0], [71.2938, 13.0], [79.956802, 17.0], [80.964798, 20.0], [96.956001, 23.0], [96.959602, 462.0], [108.6026, 15.0], [123.044197, 17.0], [154.798996, 13.0], [163.063202, 67.0], [173.472702, 14.0], [174.127808, 15.0], [176.928406, 13.0], [177.1651, 14.0], [190.122894, 105.0], [202.123199, 26.0], [203.001099, 31.0], [208.310303, 14.0], [218.117706, 583.0], [218.1297, 28.0], [220.133408, 574.0], [234.584702, 12.0], [238.143799, 432.0], [249.748306, 13.0], [258.080688, 15.0], [318.100403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of guanosine CollisionEnergy:102040 (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_177NEG:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321970", "EXTRACTSCAN": "431", "SCANS": "431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0960000000-3efa29e9bff5e3b0e960"}, "peaks": [[62.258301, 53.0], [104.916702, 64.0], [111.117996, 65.0], [133.016602, 100.0], [150.043503, 999.0], [191.651505, 56.0], [194.206406, 60.0], [204.555298, 62.0], [221.843704, 113.0], [282.087189, 837.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Indoxyl sulfate from NIST14 (delta mass: 460.0745 Da; putative annotation: N/A; putative formula: C18H20N8O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "672.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC08_MSMS_400_1000:scan:125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321971", "EXTRACTSCAN": "432", "SCANS": "432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-9160000000-e2eacee1e8b4c2281965"}, "peaks": [[79.957397, 927.0], [80.965202, 536.0], [91.867599, 18.0], [92.050598, 54.0], [132.045502, 256.0], [212.002304, 999.0], [213.005707, 83.0], [291.958588, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:205060 (delta mass: 184.0346 Da; putative annotation: N/A; putative formula: C12H8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321972", "EXTRACTSCAN": "433", "SCANS": "433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3910000000-972ff42e20dbdf831b95"}, "peaks": [[57.033901, 13.0], [59.0131, 19.0], [71.013298, 56.0], [83.050003, 10.0], [85.029198, 242.0], [87.008499, 34.0], [93.034401, 37.0], [95.013603, 20.0], [109.029503, 14.0], [111.044998, 18.0], [113.024498, 125.0], [127.040001, 44.0], [173.045395, 26.0], [191.056107, 999.0], [285.059296, 167.0], [327.070496, 96.0], [357.07959, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-AMP (delta mass: 284.0705 Da; putative annotation: N/A; putative formula: C10H8N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "630.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:3723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321973", "EXTRACTSCAN": "434", "SCANS": "434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1293000000-9327152ea5481e433e77"}, "peaks": [[66.106102, 30.0], [78.957298, 162.0], [85.553802, 24.0], [96.968102, 40.0], [113.906197, 28.0], [114.989197, 30.0], [121.096802, 30.0], [121.851997, 32.0], [134.045395, 131.0], [143.540405, 26.0], [151.024506, 63.0], [210.999405, 999.0], [211.022202, 52.0], [254.576096, 30.0], [281.422699, 32.0], [283.066315, 80.0], [285.455292, 25.0], [346.052704, 454.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 284.2351 Da; putative annotation: N/A; putative formula: C17H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:13383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321974", "EXTRACTSCAN": "435", "SCANS": "435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7952000000-26856578ec8a13488e7e"}, "peaks": [[55.3391, 41.0], [56.085899, 45.0], [57.213799, 38.0], [59.013, 410.0], [59.280201, 40.0], [60.196201, 43.0], [61.987598, 38.0], [65.964996, 50.0], [69.967598, 37.0], [71.0131, 401.0], [79.685303, 41.0], [83.693901, 43.0], [85.015503, 45.0], [85.028801, 54.0], [89.023903, 485.0], [89.079201, 47.0], [89.147903, 44.0], [91.913002, 88.0], [100.933403, 75.0], [101.024101, 249.0], [104.0392, 39.0], [111.588699, 53.0], [112.418404, 43.0], [112.985497, 61.0], [113.024399, 208.0], [114.0327, 42.0], [115.920502, 264.0], [118.638, 46.0], [119.034798, 344.0], [130.943893, 321.0], [133.545807, 47.0], [139.7332, 46.0], [143.034805, 88.0], [152.995804, 64.0], [161.045502, 85.0], [166.0495, 49.0], [179.056198, 168.0], [211.624405, 46.0], [255.232803, 999.0], [256.236389, 150.0], [262.287415, 58.0], [269.249512, 106.0], [323.098907, 139.0], [327.278198, 46.0], [334.942688, 52.0], [336.394287, 49.0], [341.1091, 244.0], [374.370514, 53.0], [398.295197, 57.0], [552.56012, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 287.0861 Da; putative annotation: N/A; putative formula: C19H14NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:4604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321975", "EXTRACTSCAN": "436", "SCANS": "436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-1bed5f63c4830d10d095"}, "peaks": [[71.013397, 12.0], [85.029297, 114.0], [87.008598, 16.0], [93.0345, 32.0], [111.045303, 14.0], [127.040199, 30.0], [173.045197, 15.0], [191.056305, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lauric isopropanolamide (delta mass: 40.0121 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_C11_349:scan:2400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321976", "EXTRACTSCAN": "437", "SCANS": "437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-7faee6fbccec1ad20ad9"}, "peaks": [[52.933102, 20.0], [74.492599, 27.0], [74.915298, 21.0], [95.1604, 23.0], [97.040604, 21.0], [98.008904, 28.0], [111.7229, 23.0], [148.245895, 27.0], [150.938904, 26.0], [198.185898, 47.0], [212.201797, 61.0], [216.733902, 30.0], [238.217499, 42.0], [240.198196, 43.0], [246.3927, 28.0], [254.213303, 122.0], [256.22821, 999.0], [284.665405, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acuminoside (delta mass: 43.0062 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G3:scan:1145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321977", "EXTRACTSCAN": "438", "SCANS": "438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9600100000-fc8d244c76135d84f0ca"}, "peaks": [[51.137699, 15.0], [51.791801, 15.0], [59.013199, 405.0], [61.023201, 18.0], [63.890099, 15.0], [71.013298, 402.0], [73.029099, 103.0], [78.686996, 17.0], [82.098999, 17.0], [84.419403, 17.0], [85.029503, 51.0], [89.024002, 999.0], [96.520798, 18.0], [99.008499, 148.0], [101.0242, 436.0], [113.024399, 182.0], [113.030197, 16.0], [119.034897, 160.0], [125.024902, 35.0], [131.035004, 191.0], [143.0354, 34.0], [149.045502, 466.0], [161.046295, 43.0], [179.0569, 40.0], [191.056305, 115.0], [221.066895, 21.0], [251.078201, 26.0], [315.183685, 37.0], [357.082794, 19.0], [447.224091, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 162.0529 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S2:scan:2391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321978", "EXTRACTSCAN": "439", "SCANS": "439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0902000000-c505119b629e1c463a6f"}, "peaks": [[59.012199, 32.0], [69.222702, 13.0], [71.012199, 12.0], [89.022797, 13.0], [101.022797, 10.0], [144.044098, 96.0], [146.059906, 338.0], [172.039307, 136.0], [189.963699, 14.0], [190.050095, 999.0], [191.053894, 56.0], [351.130188, 23.0], [352.103088, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 37.5311 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000796:scan:2776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321979", "EXTRACTSCAN": "440", "SCANS": "440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0119000000-78759870eca9503d5011"}, "peaks": [[59.011398, 18.0], [59.0131, 35.0], [66.206596, 42.0], [71.013298, 18.0], [89.020897, 18.0], [89.023697, 78.0], [101.024002, 23.0], [113.023903, 18.0], [119.034798, 54.0], [131.034302, 11.0], [143.034897, 32.0], [161.044998, 35.0], [179.054794, 205.0], [180.058807, 46.0], [199.019196, 18.0], [215.032104, 60.0], [216.035904, 55.0], [217.028595, 176.0], [297.154602, 13.0], [341.108307, 999.0], [342.111389, 490.0], [343.112793, 93.0], [378.089386, 242.0], [378.277496, 14.0], [378.30191, 21.0], [379.081299, 481.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 205.0742 Da; putative annotation: N/A; putative formula: C11H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:27:scan:2789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321980", "EXTRACTSCAN": "441", "SCANS": "441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-a9a842ffc46d856bd57f"}, "peaks": [[72.993401, 35.0], [116.051598, 59.0], [128.051102, 20.0], [130.066498, 21.0], [132.0457, 12.0], [142.065796, 51.0], [144.045105, 17.0], [158.059998, 169.0], [186.054306, 95.0], [204.065399, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 188.1053 Da; putative annotation: N/A; putative formula: C4H13N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:33:scan:3503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321981", "EXTRACTSCAN": "442", "SCANS": "442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-42c79ad8bba432c5efb4"}, "peaks": [[72.993401, 36.0], [116.051697, 55.0], [128.051102, 23.0], [130.066605, 25.0], [132.045807, 13.0], [142.065903, 50.0], [144.045105, 16.0], [158.060104, 179.0], [186.054398, 91.0], [204.065598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380320-01_C25H34O8_1H-Furo[3,4-b]xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-, (5aS,9R,9aR)- (delta mass: 250.157 Da; putative annotation: N/A; putative formula: C15H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8201:scan:449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321982", "EXTRACTSCAN": "443", "SCANS": "443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0100900000-d0959db749d64cacc667"}, "peaks": [[180.045303, 12.0], [191.035294, 117.0], [207.066696, 11.0], [238.050705, 16.0], [248.983597, 11.0], [329.138794, 49.0], [385.171814, 27.0], [389.195099, 23.0], [403.176788, 18.0], [417.224915, 21.0], [417.26001, 11.0], [443.203003, 25.0], [461.218811, 999.0], [462.216095, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid - 40.0 eV (delta mass: 412.3707 Da; putative annotation: N/A; putative formula: C29H48O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.468000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C2_Mango_Mango1:scan:4701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321983", "EXTRACTSCAN": "444", "SCANS": "444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900000000-cda7e61d73ed64832d6c"}, "peaks": [[57.034, 29.0], [97.065697, 110.0], [123.0821, 53.0], [125.097198, 999.0], [143.108093, 10.0], [187.097794, 780.0], [599.469299, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Aspartic acid (delta mass: 133.0375 Da; putative annotation: N/A; putative formula: C4H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:2730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321984", "EXTRACTSCAN": "445", "SCANS": "445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-6707836f64eaa74cbd5f"}, "peaks": [[71.013496, 56.0], [72.008698, 13.0], [88.040298, 444.0], [114.019997, 37.0], [115.002602, 174.0], [132.0298, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 224.0692 Da; putative annotation: N/A; putative formula: C4H12N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081163:pool_51_MSMS2neg:scan:2115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321985", "EXTRACTSCAN": "446", "SCANS": "446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-5da78dd4336213d7500f"}, "peaks": [[66.258698, 15.0], [66.259201, 24.0], [66.259697, 23.0], [66.260201, 15.0], [128.0345, 18.0], [128.035797, 19.0], [143.044296, 17.0], [143.045898, 22.0], [143.047501, 18.0], [160.005402, 13.0], [160.007401, 17.0], [160.009293, 13.0], [177.034698, 13.0], [254.069794, 20.0], [254.0737, 37.0], [254.077499, 52.0], [254.081406, 45.0], [254.085205, 27.0], [272.076813, 28.0], [272.081085, 73.0], [272.085388, 121.0], [272.0896, 144.0], [272.093903, 104.0], [272.098114, 58.0], [272.102386, 18.0], [288.0578, 28.0], [288.062408, 46.0], [288.067108, 53.0], [288.071686, 37.0], [288.076385, 20.0], [306.047211, 20.0], [306.052307, 22.0], [306.057404, 61.0], [306.0625, 221.0], [306.067596, 535.0], [306.072601, 876.0], [306.077698, 999.0], [306.082794, 701.0], [306.087891, 377.0], [306.092987, 115.0], [306.097992, 34.0], [306.103088, 21.0], [306.108185, 16.0], [307.070801, 25.0], [307.075897, 40.0], [307.080994, 46.0], [307.08609, 32.0], [307.091187, 17.0], [530.135681, 15.0], [530.147278, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Catechin (delta mass: 162.0549 Da; putative annotation: N/A; putative formula: H6N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321986", "EXTRACTSCAN": "447", "SCANS": "447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1190000000-d3940f15002b3debb6cc"}, "peaks": [[57.215302, 35.0], [65.556099, 42.0], [70.331902, 34.0], [85.193298, 34.0], [96.006302, 34.0], [109.030296, 65.0], [125.024803, 52.0], [126.590698, 38.0], [127.173103, 33.0], [137.025101, 51.0], [179.037201, 55.0], [209.538605, 31.0], [213.731201, 34.0], [225.065903, 116.0], [245.084, 194.0], [286.891693, 58.0], [289.073486, 999.0], [289.115204, 53.0], [313.072205, 43.0], [315.074005, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 294.1299 Da; putative annotation: N/A; putative formula: C9H14N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:1946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321987", "EXTRACTSCAN": "448", "SCANS": "448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-f2509cb685178858c3db"}, "peaks": [[85.069397, 26.0], [89.027603, 10.0], [113.059601, 57.0], [115.039803, 157.0], [131.073105, 24.0], [157.050095, 39.0], [174.501907, 14.0], [175.060806, 999.0], [266.010712, 11.0], [293.11319, 19.0], [333.081512, 54.0], [378.085297, 11.0], [379.074707, 14.0], [381.147003, 19.0], [431.147888, 21.0], [469.182404, 54.0], [469.254211, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 614.168 Da; putative annotation: N/A; putative formula: C30H27N6O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "920.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_1:scan:611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321988", "EXTRACTSCAN": "449", "SCANS": "449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0459000000-c20edc350eeb2cf1b4d3"}, "peaks": [[128.034393, 101.0], [143.044693, 148.0], [146.044296, 16.0], [160.005798, 86.0], [177.033203, 44.0], [179.044907, 45.0], [185.055603, 18.0], [197.055801, 19.0], [210.086304, 51.0], [254.077606, 162.0], [255.082993, 12.0], [272.087494, 274.0], [273.090515, 16.0], [288.066193, 91.0], [306.078491, 999.0], [307.081085, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 173.9646 Da; putative annotation: N/A; putative formula: CH2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_19_EMR_04_60_TC_Hilic_neg-EMR_04_60_TC:scan:2446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321989", "EXTRACTSCAN": "450", "SCANS": "450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-9e322fb76e56d387612d"}, "peaks": [[93.045502, 56.0], [108.057297, 12.0], [110.0728, 30.0], [136.0504, 26.0], [137.035904, 78.0], [154.0625, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 88.0526 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:11026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321990", "EXTRACTSCAN": "451", "SCANS": "451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0930000000-36b87efdfc50d1a91e35"}, "peaks": [[51.0387, 29.0], [116.054802, 32.0], [144.042999, 138.0], [144.873306, 12.0], [145.051804, 60.0], [157.048492, 25.0], [173.048798, 217.0], [173.061005, 40.0], [174.053207, 126.0], [183.968704, 14.0], [184.045898, 82.0], [185.050003, 14.0], [186.054001, 999.0], [187.060104, 274.0], [200.065796, 57.0], [230.093506, 30.0], [230.115906, 771.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 5'-monophosphate (delta mass: 323.0506 Da; putative annotation: N/A; putative formula: C12H21NOS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_H1-H12_NEG:scan:454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321991", "EXTRACTSCAN": "452", "SCANS": "452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7119000000-8729bdad8fa9a096cc18"}, "peaks": [[78.9562, 23.0], [78.958603, 487.0], [96.965897, 21.0], [96.969101, 408.0], [110.036003, 16.0], [138.979507, 52.0], [150.979401, 34.0], [173.521698, 66.0], [181.061203, 26.0], [192.991394, 16.0], [211.000504, 80.0], [279.038208, 67.0], [322.012909, 27.0], [322.04361, 999.0], [323.046997, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of pantothenic acid CollisionEnergy:102040 (delta mass: 241.0929 Da; putative annotation: N/A; putative formula: C15H15NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321992", "EXTRACTSCAN": "453", "SCANS": "453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9340000000-daa6ed4301b13a15c127"}, "peaks": [[59.013199, 19.0], [71.013298, 135.0], [71.049797, 122.0], [85.192497, 10.0], [86.162498, 11.0], [88.040199, 999.0], [89.043602, 18.0], [92.043503, 24.0], [99.045197, 42.0], [114.044403, 12.0], [116.059898, 27.0], [116.916901, 11.0], [129.040298, 19.0], [129.909103, 29.0], [132.568695, 11.0], [138.003204, 43.0], [146.068497, 389.0], [171.695007, 11.0], [218.076096, 13.0], [218.097702, 527.0], [219.101196, 36.0], [240.081299, 37.0], [271.01651, 13.0], [288.863098, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline (delta mass: 242.077 Da; putative annotation: N/A; putative formula: C8H14N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321993", "EXTRACTSCAN": "454", "SCANS": "454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-d24a963f323ccc3f8a4e"}, "peaks": [[51.302799, 11.0], [59.013199, 118.0], [71.013199, 30.0], [76.151604, 13.0], [85.028801, 13.0], [89.024002, 28.0], [91.102402, 13.0], [92.043098, 76.0], [97.943199, 14.0], [98.474998, 14.0], [100.076797, 50.0], [101.021698, 30.0], [111.103203, 13.0], [116.059601, 27.0], [126.040901, 22.0], [144.052902, 999.0], [145.056503, 44.0], [163.048996, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Indoxyl sulfate from NIST14 (delta mass: 376.1378 Da; putative annotation: N/A; putative formula: C17H28O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321994", "EXTRACTSCAN": "455", "SCANS": "455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-9180000000-b32ab0f21b2cefbfb5ed"}, "peaks": [[79.956802, 748.0], [80.9646, 435.0], [92.050201, 38.0], [132.045395, 184.0], [133.049103, 15.0], [212.002304, 999.0], [213.005402, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 473.1465 Da; putative annotation: N/A; putative formula: C21H24N5O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321995", "EXTRACTSCAN": "456", "SCANS": "456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4090000000-fd91111ac486d2b79ef8"}, "peaks": [[79.956802, 299.0], [80.9646, 259.0], [92.050201, 16.0], [92.083, 13.0], [132.045395, 88.0], [212.002304, 999.0], [213.005402, 87.0], [213.998596, 11.0], [291.959106, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 162.0875 Da; putative annotation: N/A; putative formula: C11H14O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:2961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321996", "EXTRACTSCAN": "457", "SCANS": "457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-af5a8dbb973b17ce3efb"}, "peaks": [[85.029198, 104.0], [87.0084, 22.0], [93.034401, 36.0], [111.045303, 16.0], [127.040199, 29.0], [133.029602, 13.0], [135.045105, 51.0], [161.024399, 24.0], [173.045105, 18.0], [179.034698, 32.0], [191.056107, 999.0], [353.088104, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 163.0348 Da; putative annotation: N/A; putative formula: C3H9N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:3311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321997", "EXTRACTSCAN": "458", "SCANS": "458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-5ebe3e0096fa484943b4"}, "peaks": [[59.013199, 49.0], [71.013397, 70.0], [75.012398, 81.0], [85.029198, 157.0], [86.032501, 45.0], [87.0084, 34.0], [89.024002, 75.0], [93.034401, 46.0], [94.037903, 33.0], [99.0448, 10.0], [101.024101, 27.0], [109.029701, 14.0], [111.045097, 17.0], [112.048698, 13.0], [113.0243, 20.0], [119.034798, 23.0], [127.040199, 39.0], [127.077599, 16.0], [128.043701, 13.0], [135.045502, 50.0], [136.048203, 53.0], [156.075394, 243.0], [162.027802, 14.0], [173.0457, 15.0], [174.048599, 20.0], [174.098907, 486.0], [179.034393, 29.0], [179.056, 18.0], [180.038498, 32.0], [191.056107, 999.0], [192.059494, 751.0], [354.091003, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU033255 Novaluron|N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:5330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321998", "EXTRACTSCAN": "459", "SCANS": "459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9100000000-a69b90bc8570a654808b"}, "peaks": [[68.995399, 50.0], [73.008003, 16.0], [80.964996, 22.0], [82.9608, 21.0], [84.990501, 999.0], [93.014503, 254.0], [113.020798, 159.0], [140.998596, 35.0], [165.993607, 53.0], [208.667206, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU042753 Thalidomide (delta mass: 264.0408 Da; putative annotation: N/A; putative formula: C10H17O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_505:scan:7409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017321999", "EXTRACTSCAN": "460", "SCANS": "460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-092c-2980000000-b2c11b83437c08e0d576"}, "peaks": [[50.389, 17.0], [65.998001, 17.0], [76.625198, 18.0], [86.674004, 22.0], [91.909798, 29.0], [92.014, 19.0], [93.034599, 32.0], [94.029701, 609.0], [106.029503, 32.0], [107.037697, 338.0], [108.045502, 344.0], [112.985603, 39.0], [113.308296, 18.0], [118.0299, 542.0], [118.088402, 20.0], [119.025398, 52.0], [134.024796, 485.0], [134.034897, 21.0], [135.032806, 40.0], [136.040497, 423.0], [146.024399, 22.0], [162.019608, 54.0], [172.520798, 17.0], [177.028107, 18.0], [182.947006, 23.0], [183.056305, 72.0], [184.064194, 27.0], [185.072296, 116.0], [211.051498, 999.0], [227.047302, 34.0], [228.033401, 13.0], [228.054092, 482.0], [229.061996, 480.0], [239.046402, 155.0], [250.036697, 64.0], [251.0439, 61.0], [257.05661, 218.0], [279.037994, 47.0], [291.817902, 21.0], [297.047485, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 45.8936 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.965000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088218:01003-099-6:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322000", "EXTRACTSCAN": "461", "SCANS": "461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-f89bc573bacc38dd077e"}, "peaks": [[51.388802, 16.0], [58.660198, 13.0], [59.012199, 37.0], [59.808102, 13.0], [60.564499, 46.0], [68.566101, 14.0], [68.599503, 13.0], [71.012299, 34.0], [73.028, 33.0], [86.587196, 13.0], [88.012901, 14.0], [89.022903, 53.0], [98.179001, 15.0], [101.023102, 72.0], [102.987099, 18.0], [114.987396, 87.0], [115.485703, 14.0], [117.017403, 25.0], [119.033699, 24.0], [123.900002, 21.0], [125.898003, 24.0], [127.895897, 28.0], [130.9823, 557.0], [132.1064, 15.0], [142.991104, 42.0], [158.977295, 716.0], [163.060898, 17.0], [174.955093, 17.0], [180.923492, 20.0], [181.070694, 999.0], [182.962708, 42.0], [183.9702, 13.0], [202.160995, 15.0], [227.139603, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 45.9342 Da; putative annotation: N/A; putative formula: H-2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E1_NEG:scan:3277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322001", "EXTRACTSCAN": "462", "SCANS": "462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7309000000-b031891f0b23fdb6908a"}, "peaks": [[59.009499, 17.0], [59.012501, 374.0], [71.012398, 217.0], [72.991699, 15.0], [73.488602, 11.0], [75.094299, 12.0], [83.012901, 15.0], [85.028, 35.0], [89.023003, 163.0], [101.023003, 118.0], [113.022903, 74.0], [119.033302, 78.0], [124.447601, 14.0], [143.033295, 16.0], [143.223099, 10.0], [161.0439, 22.0], [166.261002, 12.0], [179.054993, 116.0], [341.108612, 999.0], [387.114899, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 364.2126 Da; putative annotation: N/A; putative formula: C16H33N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:15823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322002", "EXTRACTSCAN": "463", "SCANS": "463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1940000000-f9fae20bfb063578c20d"}, "peaks": [[59.015499, 53.0], [59.027699, 18.0], [71.013298, 19.0], [71.023399, 29.0], [83.048897, 10.0], [85.029099, 95.0], [89.024803, 98.0], [101.021797, 104.0], [101.0345, 23.0], [111.009201, 247.0], [112.011803, 122.0], [119.029701, 31.0], [131.035706, 13.0], [153.084198, 57.0], [155.106094, 86.0], [157.012405, 122.0], [163.061401, 95.0], [181.070007, 999.0], [217.158707, 85.0], [235.168106, 53.0], [249.128098, 154.0], [249.136993, 36.0], [267.075287, 113.0], [277.223389, 38.0], [295.230286, 365.0], [315.203888, 82.0], [501.386108, 129.0], [545.29718, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinaldic acid (delta mass: 129.0439 Da; putative annotation: N/A; putative formula: C6H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322003", "EXTRACTSCAN": "464", "SCANS": "464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0911000000-46fd8b6f834c565ddb47"}, "peaks": [[51.738098, 13.0], [77.898102, 15.0], [84.045998, 20.0], [124.041397, 23.0], [125.025398, 25.0], [128.035995, 999.0], [132.046097, 93.0], [144.046097, 25.0], [146.061096, 20.0], [161.049896, 36.0], [168.007507, 68.0], [171.057495, 44.0], [172.041, 104.0], [190.051605, 32.0], [213.104401, 55.0], [239.083694, 20.0], [241.0513, 16.0], [242.0616, 23.0], [254.022903, 18.0], [255.065201, 14.0], [272.867096, 30.0], [283.048492, 16.0], [300.820312, 151.0], [301.054993, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 165.0599 Da; putative annotation: N/A; putative formula: CH7N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RZM_GW-9591-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run664:scan:4613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322004", "EXTRACTSCAN": "465", "SCANS": "465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9402000000-b61effd8b8b3ffa46e38"}, "peaks": [[55.0966, 55.0], [56.1245, 56.0], [59.013199, 596.0], [60.016499, 149.0], [61.017399, 111.0], [61.987, 54.0], [71.013397, 853.0], [72.016701, 271.0], [72.183701, 58.0], [72.992699, 130.0], [73.0177, 135.0], [76.465202, 75.0], [85.029099, 111.0], [87.008598, 112.0], [89.0243, 836.0], [90.027496, 390.0], [91.028397, 285.0], [92.068199, 111.0], [100.395798, 65.0], [101.024399, 209.0], [102.532303, 71.0], [113.024399, 148.0], [114.027603, 184.0], [115.028702, 93.0], [117.337402, 66.0], [119.035004, 218.0], [120.0382, 139.0], [121.039101, 134.0], [122.977699, 73.0], [130.112106, 62.0], [162.049606, 70.0], [179.055801, 274.0], [180.059402, 199.0], [181.060394, 216.0], [182.063705, 156.0], [275.129913, 74.0], [311.69101, 72.0], [344.116211, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 117.9182 Da; putative annotation: N/A; putative formula: C2H-2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:4395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322005", "EXTRACTSCAN": "466", "SCANS": "466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-9400000000-50f1ae87eb2c75dd87fb"}, "peaks": [[59.012901, 41.0], [59.013302, 54.0], [59.013699, 42.0], [71.012497, 105.0], [71.0131, 181.0], [71.013603, 237.0], [71.014198, 184.0], [71.014801, 105.0], [73.028198, 76.0], [73.028801, 124.0], [73.029404, 141.0], [73.029999, 98.0], [73.030602, 52.0], [85.029297, 39.0], [89.023399, 52.0], [89.0242, 80.0], [89.025002, 75.0], [89.025803, 46.0], [92.926201, 81.0], [92.927101, 148.0], [92.927902, 210.0], [92.928802, 181.0], [92.929604, 108.0], [92.930496, 40.0], [94.921898, 80.0], [94.922798, 253.0], [94.923698, 569.0], [94.924599, 912.0], [94.925499, 999.0], [94.9263, 678.0], [94.9272, 348.0], [94.928101, 91.0], [101.022903, 67.0], [101.023903, 107.0], [101.024902, 109.0], [101.025803, 70.0], [117.0177, 72.0], [117.018898, 112.0], [117.020103, 109.0], [117.021301, 68.0], [181.064407, 73.0], [181.066696, 250.0], [181.069, 469.0], [181.071304, 673.0], [181.073593, 595.0], [181.075897, 365.0], [181.078293, 153.0], [181.080597, 42.0], [240.880707, 40.0], [240.884201, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neochlorogenic acid (delta mass: 276.026 Da; putative annotation: N/A; putative formula: C10N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322006", "EXTRACTSCAN": "467", "SCANS": "467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0809020000-dfbec8dba7362e48ef0e"}, "peaks": [[51.965599, 11.0], [67.719398, 36.0], [67.723297, 21.0], [76.029701, 12.0], [97.005997, 13.0], [112.984703, 27.0], [135.044296, 52.0], [161.0233, 29.0], [173.044495, 17.0], [179.034302, 340.0], [191.055603, 507.0], [202.578598, 11.0], [353.088287, 999.0], [461.819702, 10.0], [515.1203, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RESORCINOL MONOACETATE (delta mass: 82.0033 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6C:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322007", "EXTRACTSCAN": "468", "SCANS": "468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-ed38043157cb7729f663"}, "peaks": [[65.039101, 18.0], [91.0187, 48.0], [107.050003, 42.0], [109.029297, 118.0], [133.0289, 12.0], [135.008606, 77.0], [136.016296, 49.0], [151.039795, 999.0], [151.046295, 15.0], [151.050293, 16.0], [153.018799, 11.0], [173.461899, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 98.0561 Da; putative annotation: N/A; putative formula: C6H10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD6-0803-NEG:scan:1544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322008", "EXTRACTSCAN": "469", "SCANS": "469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1190000000-dc6cb4e1f3e835052cc7"}, "peaks": [[78.9608, 142.0], [96.971397, 71.0], [127.052399, 24.0], [128.037506, 11.0], [138.985001, 37.0], [145.065201, 147.0], [241.020599, 16.0], [259.028595, 999.0], [259.099091, 19.0], [357.076904, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Oleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 479.3024 Da; putative annotation: N/A; putative formula: C24H42N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.596000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S10:scan:2219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322009", "EXTRACTSCAN": "470", "SCANS": "470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0090600000-a9cc53e84b25147aed07"}, "peaks": [[78.958603, 30.0], [140.0121, 20.0], [196.0383, 99.0], [214.048996, 22.0], [281.174408, 11.0], [281.249115, 999.0], [282.252289, 58.0], [478.294495, 771.0], [479.298004, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 135.9736 Da; putative annotation: N/A; putative formula: C5N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_C1-C12_NEG:scan:2096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322010", "EXTRACTSCAN": "471", "SCANS": "471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0609000000-d6ec512a1140badee7a2"}, "peaks": [[78.959, 48.0], [134.0466, 565.0], [135.050507, 17.0], [173.517899, 68.0], [173.527405, 106.0], [192.990799, 21.0], [328.044189, 999.0], [329.047913, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 88.0156 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:3539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322011", "EXTRACTSCAN": "472", "SCANS": "472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9511000000-2c9ab953d2b7e2330bb3"}, "peaks": [[50.302101, 134.0], [51.424801, 178.0], [56.2845, 175.0], [56.522701, 165.0], [56.873798, 152.0], [57.539799, 142.0], [58.056099, 141.0], [59.013199, 838.0], [60.033699, 140.0], [71.013298, 448.0], [72.344803, 188.0], [75.5569, 178.0], [78.387703, 160.0], [79.509697, 161.0], [81.107597, 183.0], [84.435699, 200.0], [89.024101, 999.0], [91.912102, 212.0], [91.914497, 269.0], [96.959999, 438.0], [100.960197, 208.0], [101.024399, 599.0], [113.024399, 400.0], [119.034897, 338.0], [150.345596, 182.0], [166.0383, 218.0], [172.953796, 216.0], [178.670898, 179.0], [179.056396, 259.0], [185.175705, 174.0], [185.439194, 223.0], [188.432297, 176.0], [197.098801, 213.0], [207.972794, 197.0], [217.552704, 209.0], [224.9496, 262.0], [341.110291, 330.0], [387.001892, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 196.0579 Da; putative annotation: N/A; putative formula: C6H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322012", "EXTRACTSCAN": "473", "SCANS": "473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2910000000-409e0c1797526ceb49d7"}, "peaks": [[59.0131, 18.0], [71.013298, 11.0], [75.008301, 79.0], [78.958504, 13.0], [85.028999, 12.0], [87.0084, 23.0], [88.0401, 19.0], [89.024101, 11.0], [96.9599, 183.0], [96.969398, 95.0], [99.008698, 24.0], [101.0243, 58.0], [110.9851, 24.0], [113.024399, 12.0], [113.035698, 36.0], [114.019501, 12.0], [118.051003, 87.0], [129.019394, 95.0], [130.050903, 39.0], [131.046204, 371.0], [132.030197, 89.0], [132.049393, 18.0], [159.029907, 52.0], [177.040207, 23.0], [185.056503, 11.0], [190.072098, 17.0], [194.946304, 14.0], [195.050995, 999.0], [196.054306, 66.0], [203.067307, 114.0], [204.051498, 19.0], [280.103912, 14.0], [293.099091, 59.0], [294.083008, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE CollisionEnergy:102040 (delta mass: 146.1044 Da; putative annotation: N/A; putative formula: C6H14N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_pool_3:scan:5806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322013", "EXTRACTSCAN": "474", "SCANS": "474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-5920040000-925b0a78d23813b672d8"}, "peaks": [[55.905701, 26.0], [55.909199, 13.0], [59.012699, 187.0], [71.012703, 215.0], [73.028397, 18.0], [85.028503, 17.0], [87.007599, 114.0], [89.0233, 588.0], [89.028099, 10.0], [89.036903, 12.0], [101.023201, 318.0], [113.0233, 186.0], [119.033798, 143.0], [125.0233, 21.0], [131.033997, 47.0], [141.018097, 14.0], [143.033798, 90.0], [144.990799, 29.0], [145.097107, 131.0], [146.044693, 32.0], [149.044296, 34.0], [161.044495, 155.0], [179.055099, 789.0], [179.093796, 12.0], [180.058594, 23.0], [221.065796, 442.0], [222.068802, 21.0], [263.077606, 14.0], [281.087311, 36.0], [323.097687, 54.0], [341.108398, 70.0], [503.160889, 999.0], [503.339905, 12.0], [504.164612, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 504.1685 Da; putative annotation: N/A; putative formula: C31H24N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_5:scan:5785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322014", "EXTRACTSCAN": "475", "SCANS": "475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-f95ddeedd5241cd72ec5"}, "peaks": [[75.007599, 82.0], [87.007599, 13.0], [89.0233, 13.0], [99.007698, 11.0], [129.018204, 47.0], [159.028793, 15.0], [177.039398, 53.0], [195.050003, 999.0], [196.053604, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 135.9753 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089767:B9AB:scan:2691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322015", "EXTRACTSCAN": "476", "SCANS": "476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0940000000-a2aa213c9121339c0b73"}, "peaks": [[84.9897, 88.0], [107.049599, 79.0], [112.9851, 150.0], [121.0289, 316.0], [122.032204, 14.0], [127.112198, 442.0], [128.115295, 23.0], [129.127899, 36.0], [134.036697, 999.0], [135.0392, 56.0], [147.008194, 57.0], [149.023895, 10.0], [165.018799, 13.0], [197.115295, 128.0], [205.159195, 79.0], [233.154297, 155.0], [234.157303, 14.0], [277.144196, 857.0], [278.147705, 117.0], [381.209595, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 174.0165 Da; putative annotation: N/A; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_37_Col_FR_3h_5ul_ddms2:scan:1472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322016", "EXTRACTSCAN": "477", "SCANS": "477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cmu-9701000000-c1ad7aca09aa455095ec"}, "peaks": [[53.974098, 96.0], [54.6031, 104.0], [59.012699, 999.0], [60.150902, 82.0], [61.468102, 94.0], [61.5084, 84.0], [68.905296, 88.0], [71.012703, 691.0], [77.025002, 92.0], [85.028397, 170.0], [85.129997, 87.0], [86.058197, 92.0], [87.007401, 116.0], [89.023201, 744.0], [93.033401, 227.0], [97.488297, 107.0], [99.007599, 194.0], [101.023201, 421.0], [104.181099, 95.0], [112.9869, 416.0], [113.023102, 335.0], [115.002899, 104.0], [119.033897, 527.0], [142.773895, 110.0], [142.997604, 171.0], [145.033997, 128.0], [156.225296, 97.0], [164.107895, 93.0], [173.044601, 169.0], [175.023697, 98.0], [179.054993, 510.0], [187.505295, 107.0], [188.076096, 110.0], [209.212708, 98.0], [220.050201, 117.0], [244.647202, 90.0], [301.878815, 95.0], [304.155609, 95.0], [341.107513, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 149.0504 Da; putative annotation: N/A; putative formula: C7H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0089_3:scan:3905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322017", "EXTRACTSCAN": "478", "SCANS": "478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8900000000-ecf228a97ca2eb620bc4"}, "peaks": [[50.013699, 15.0], [59.0126, 464.0], [69.363403, 10.0], [71.012604, 426.0], [72.0158, 11.0], [83.012398, 11.0], [85.028397, 16.0], [87.0075, 239.0], [89.023102, 717.0], [99.007599, 52.0], [100.0392, 20.0], [101.023201, 90.0], [113.023201, 130.0], [115.002403, 127.0], [117.018097, 17.0], [119.033699, 40.0], [122.998398, 11.0], [131.033798, 26.0], [135.028503, 10.0], [142.997406, 123.0], [143.033905, 64.0], [145.013199, 12.0], [147.065201, 14.0], [148.042603, 999.0], [148.048004, 13.0], [149.044998, 34.0], [155.080994, 13.0], [156.092804, 84.0], [160.060394, 25.0], [161.008102, 151.0], [161.044403, 48.0], [169.961105, 10.0], [179.055206, 139.0], [212.055893, 12.0], [260.059387, 22.0], [327.126312, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 170.0142 Da; putative annotation: N/A; putative formula: C6H6N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH4-0803-NEG:scan:1969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322018", "EXTRACTSCAN": "479", "SCANS": "479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-a9d70c0375ce47b50ae6"}, "peaks": [[78.958099, 24.0], [96.971298, 28.0], [168.995499, 19.0], [211.003494, 17.0], [346.058899, 999.0], [346.144501, 13.0], [516.047607, 11.0], [516.062073, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 388.1168 Da; putative annotation: N/A; putative formula: C21H24O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:10893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322019", "EXTRACTSCAN": "480", "SCANS": "480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3709000000-192129758bf7b05aadac"}, "peaks": [[59.012501, 31.0], [71.012703, 63.0], [85.278198, 17.0], [87.007698, 15.0], [89.0233, 225.0], [92.219498, 17.0], [101.023399, 77.0], [113.023499, 66.0], [119.033997, 164.0], [131.033997, 23.0], [143.033798, 52.0], [149.044403, 16.0], [161.044296, 78.0], [179.054703, 385.0], [341.10611, 999.0], [387.11261, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 212.0724 Da; putative annotation: N/A; putative formula: C8H12N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_C:scan:2622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322020", "EXTRACTSCAN": "481", "SCANS": "481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1509000000-d20dc78e8979ee000be7"}, "peaks": [[59.012501, 69.0], [78.957603, 109.0], [116.927399, 34.0], [119.0158, 49.0], [134.046097, 573.0], [328.045685, 999.0], [329.047485, 59.0], [443.282806, 29.0], [461.296509, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-methionine (delta mass: 212.0718 Da; putative annotation: N/A; putative formula: C9H13N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_E:scan:2128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322021", "EXTRACTSCAN": "482", "SCANS": "482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-2e6760b431ccbd88c071"}, "peaks": [[59.012299, 14.0], [71.480598, 22.0], [84.044098, 22.0], [98.059898, 53.0], [112.039001, 15.0], [116.927299, 127.0], [119.015701, 26.0], [142.049896, 343.0], [143.053299, 37.0], [148.042694, 421.0], [149.046295, 34.0], [190.053802, 999.0], [191.057098, 139.0], [192.0495, 20.0], [255.880997, 14.0], [279.917206, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 342.1155 Da; putative annotation: N/A; putative formula: C25H14N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322022", "EXTRACTSCAN": "483", "SCANS": "483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6905000000-b2eadaaad61bf9e34ebc"}, "peaks": [[59.012402, 344.0], [71.012398, 264.0], [85.028099, 14.0], [87.007202, 37.0], [89.023003, 661.0], [95.012497, 14.0], [101.023003, 233.0], [107.033501, 12.0], [113.023003, 216.0], [119.0336, 317.0], [125.023102, 13.0], [131.033707, 67.0], [143.033707, 133.0], [149.044296, 43.0], [161.044296, 161.0], [179.055099, 540.0], [341.108612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 182.1679 Da; putative annotation: N/A; putative formula: C12H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ95_neg_1:scan:3475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322023", "EXTRACTSCAN": "484", "SCANS": "484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-1921000000-9bb05494610010df3c90"}, "peaks": [[58.028801, 62.0], [74.023697, 227.0], [82.028999, 18.0], [86.023804, 95.0], [87.055199, 21.0], [90.001099, 19.0], [97.039902, 19.0], [99.055298, 177.0], [101.071198, 31.0], [112.039398, 19.0], [120.011803, 19.0], [123.055801, 16.0], [125.034599, 23.0], [127.0504, 28.0], [128.034393, 645.0], [135.055298, 53.0], [141.066498, 34.0], [143.031998, 19.0], [143.045395, 999.0], [145.061401, 39.0], [146.044907, 98.0], [153.066406, 76.0], [155.082001, 15.0], [160.006699, 256.0], [160.021103, 16.0], [162.838806, 31.0], [166.097595, 53.0], [167.045898, 64.0], [167.082596, 52.0], [169.160095, 15.0], [170.032898, 15.0], [171.076904, 16.0], [177.033295, 106.0], [179.0457, 249.0], [179.062393, 18.0], [181.0616, 34.0], [184.109299, 19.0], [185.055893, 58.0], [192.077393, 26.0], [197.056793, 39.0], [210.088196, 254.0], [219.015106, 44.0], [219.041595, 17.0], [242.077301, 19.0], [254.078293, 244.0], [272.088989, 266.0], [288.066101, 63.0], [306.076996, 395.0], [306.117188, 17.0], [488.241791, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Catechin (delta mass: 362.1578 Da; putative annotation: N/A; putative formula: C16H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322024", "EXTRACTSCAN": "485", "SCANS": "485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-045f76fc3a27e3652870"}, "peaks": [[109.028503, 38.0], [123.0439, 22.0], [125.0233, 67.0], [137.023102, 35.0], [139.038696, 13.0], [146.979904, 13.0], [148.754196, 30.0], [151.038895, 23.0], [165.018402, 19.0], [173.548492, 56.0], [179.033997, 38.0], [188.045105, 13.0], [203.070206, 68.0], [205.049103, 53.0], [221.079102, 14.0], [245.080795, 156.0], [269.460999, 12.0], [289.03241, 25.0], [289.070496, 999.0], [289.108002, 20.0], [290.075012, 52.0], [329.899902, 14.0], [361.145691, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Garcinoic acid (delta mass: 440.277 Da; putative annotation: N/A; putative formula: C24H40O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.547000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:11760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322025", "EXTRACTSCAN": "486", "SCANS": "486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0304900000-3f317b6cb7bfb0adaddc"}, "peaks": [[122.0364, 82.0], [135.033798, 11.0], [135.044296, 142.0], [136.052704, 24.0], [137.059692, 35.0], [148.052002, 35.0], [149.059601, 13.0], [173.519897, 11.0], [173.5513, 21.0], [232.149399, 14.0], [258.161713, 34.0], [268.88501, 12.0], [277.215302, 51.0], [301.214294, 12.0], [366.255493, 49.0], [381.223511, 18.0], [381.278687, 447.0], [382.283905, 40.0], [425.268707, 999.0], [426.271698, 96.0], [495.410187, 13.0], [773.9245, 15.0], [816.582214, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 314.0677 Da; putative annotation: N/A; putative formula: C13H19N2OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:2902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322026", "EXTRACTSCAN": "487", "SCANS": "487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9140000000-9ae599425f7661ffaef9"}, "peaks": [[79.953697, 16.0], [79.954399, 38.0], [79.955101, 136.0], [79.955704, 425.0], [79.956398, 746.0], [79.9571, 999.0], [79.957802, 805.0], [79.958504, 478.0], [79.959099, 172.0], [79.959801, 47.0], [79.960503, 17.0], [79.961197, 14.0], [80.962601, 28.0], [80.963303, 97.0], [80.963997, 201.0], [80.964699, 313.0], [80.965302, 315.0], [80.966003, 204.0], [80.966698, 99.0], [80.9674, 28.0], [92.0494, 15.0], [92.050301, 23.0], [92.051102, 22.0], [93.032898, 17.0], [93.033699, 28.0], [93.034599, 34.0], [93.0354, 25.0], [93.036301, 14.0], [120.044701, 17.0], [120.045898, 18.0], [131.037292, 19.0], [131.038696, 18.0], [132.041397, 28.0], [132.042801, 75.0], [132.044205, 126.0], [132.0457, 152.0], [132.047104, 110.0], [132.048492, 61.0], [132.050003, 19.0], [211.986099, 14.0], [211.988998, 17.0], [211.991898, 48.0], [211.994797, 169.0], [211.997803, 364.0], [212.000702, 573.0], [212.003601, 597.0], [212.006607, 394.0], [212.009506, 197.0], [212.012405, 57.0], [212.015305, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 363.1238 Da; putative annotation: N/A; putative formula: C18H22NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:2692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322027", "EXTRACTSCAN": "488", "SCANS": "488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9140000000-44eabcb694385483447e"}, "peaks": [[79.953201, 12.0], [79.953796, 13.0], [79.954498, 43.0], [79.9552, 169.0], [79.955902, 477.0], [79.956596, 806.0], [79.957199, 999.0], [79.957901, 746.0], [79.958603, 426.0], [79.959297, 139.0], [79.959999, 43.0], [79.960602, 21.0], [79.961304, 15.0], [80.9627, 32.0], [80.963402, 115.0], [80.964104, 223.0], [80.964798, 330.0], [80.9655, 304.0], [80.966202, 190.0], [80.966904, 85.0], [80.967598, 25.0], [92.0494, 13.0], [92.050301, 19.0], [92.051102, 16.0], [120.043404, 11.0], [120.044701, 18.0], [120.045898, 18.0], [120.047203, 12.0], [131.035599, 12.0], [131.037003, 18.0], [131.038406, 18.0], [132.041504, 34.0], [132.042892, 84.0], [132.044403, 139.0], [132.045807, 159.0], [132.047302, 111.0], [132.048706, 60.0], [132.050095, 18.0], [211.986404, 11.0], [211.989304, 14.0], [211.992203, 49.0], [211.995102, 180.0], [211.998093, 374.0], [212.001007, 580.0], [212.003906, 578.0], [212.006897, 373.0], [212.009796, 181.0], [212.012695, 54.0], [212.015594, 20.0], [212.0186, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 396.0177 Da; putative annotation: N/A; putative formula: C12H12O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:2743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322028", "EXTRACTSCAN": "489", "SCANS": "489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9140000000-de7e7338209829286c00"}, "peaks": [[79.953201, 16.0], [79.953903, 19.0], [79.954498, 51.0], [79.9552, 178.0], [79.955902, 484.0], [79.956596, 814.0], [79.957298, 999.0], [79.957901, 740.0], [79.958603, 418.0], [79.959297, 131.0], [79.959999, 35.0], [79.960602, 16.0], [79.961304, 14.0], [80.961998, 12.0], [80.9627, 38.0], [80.963402, 127.0], [80.964104, 243.0], [80.964798, 356.0], [80.9655, 324.0], [80.966202, 201.0], [80.966904, 87.0], [80.967598, 23.0], [92.049004, 10.0], [92.049797, 18.0], [92.050697, 24.0], [92.051498, 18.0], [120.0448, 17.0], [120.045998, 19.0], [120.047302, 13.0], [131.037094, 13.0], [131.038605, 13.0], [132.041504, 36.0], [132.042999, 86.0], [132.044403, 140.0], [132.045898, 158.0], [132.047302, 110.0], [132.048706, 58.0], [132.050201, 17.0], [211.986496, 15.0], [211.989395, 19.0], [211.992294, 57.0], [211.9953, 196.0], [211.998199, 402.0], [212.001099, 621.0], [212.004105, 619.0], [212.007004, 398.0], [212.009903, 192.0], [212.012802, 53.0], [212.015793, 16.0], [212.018707, 13.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:102040\"\" (delta mass: 486.1776 Da; putative annotation: N/A; putative formula: C22H35N2O4PS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_GG9_01_3239:scan:165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322029", "EXTRACTSCAN": "490", "SCANS": "490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0359000000-410d4893989fd2aa2cea"}, "peaks": [[180.803802, 60.0], [190.994202, 44.0], [191.462296, 88.0], [192.002502, 202.0], [193.639297, 27.0], [204.347305, 29.0], [204.375305, 43.0], [206.020905, 139.0], [206.299805, 32.0], [207.029907, 475.0], [354.061188, 41.0], [369.085785, 999.0], [370.091888, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE30 (delta mass: 40.0313 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_D3_690:scan:4224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322030", "EXTRACTSCAN": "491", "SCANS": "491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu3-9800000000-e31f7576ed186d259cab"}, "peaks": [[53.068298, 71.0], [57.033699, 256.0], [59.013, 927.0], [61.6558, 74.0], [63.735699, 72.0], [69.033798, 170.0], [70.401199, 93.0], [71.0131, 207.0], [71.0494, 229.0], [72.2491, 72.0], [77.666199, 81.0], [79.6745, 76.0], [81.033897, 264.0], [83.049698, 314.0], [85.028801, 183.0], [87.453697, 103.0], [89.024002, 249.0], [95.049797, 114.0], [101.060303, 277.0], [111.044601, 508.0], [111.718201, 103.0], [113.060898, 288.0], [131.070801, 502.0], [137.061096, 272.0], [163.002701, 86.0], [166.587296, 89.0], [189.515396, 95.0], [191.0923, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 316.0791 Da; putative annotation: N/A; putative formula: C13H16O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322031", "EXTRACTSCAN": "492", "SCANS": "492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2903000000-bb0dc143cc2a976838ef"}, "peaks": [[51.709999, 14.0], [59.0135, 71.0], [59.7425, 14.0], [66.857399, 13.0], [71.013802, 19.0], [72.992996, 24.0], [75.008598, 63.0], [75.949303, 15.0], [85.029404, 168.0], [87.008598, 25.0], [92.0625, 35.0], [92.2425, 19.0], [93.332001, 16.0], [95.013702, 84.0], [99.008698, 73.0], [103.003197, 92.0], [113.016098, 27.0], [113.024399, 999.0], [113.0326, 30.0], [117.019203, 58.0], [129.019394, 51.0], [139.040802, 29.0], [139.051605, 41.0], [139.302704, 16.0], [150.055801, 252.0], [157.014496, 25.0], [175.024704, 451.0], [315.071899, 224.0], [326.088104, 677.0], [369.80069, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 463.436 Da; putative annotation: N/A; putative formula: C26H53N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "804.545000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:2238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322032", "EXTRACTSCAN": "493", "SCANS": "493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-9310000010-dbf17d496b253a53bd9f"}, "peaks": [[57.587002, 57.0], [58.4599, 53.0], [59.012402, 999.0], [60.160801, 58.0], [61.539902, 57.0], [61.986801, 741.0], [70.466904, 53.0], [71.012299, 682.0], [73.267303, 65.0], [74.568298, 56.0], [85.028198, 258.0], [87.007301, 89.0], [89.022903, 871.0], [91.925301, 580.0], [97.597702, 67.0], [101.022797, 600.0], [112.984299, 131.0], [113.023003, 419.0], [119.033699, 325.0], [129.974304, 66.0], [158.1203, 68.0], [179.055603, 124.0], [195.8517, 76.0], [224.201904, 260.0], [228.028397, 69.0], [231.576996, 63.0], [269.14801, 68.0], [281.641113, 90.0], [395.635712, 75.0], [480.444, 287.0], [587.505127, 93.0], [656.785278, 76.0], [663.083496, 77.0], [804.552124, 846.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 174.0165 Da; putative annotation: N/A; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:28_st2a_1h:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322033", "EXTRACTSCAN": "494", "SCANS": "494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9630000000-e49b435cd2cc4b23c3fb"}, "peaks": [[57.5924, 184.0], [57.7328, 189.0], [59.012699, 999.0], [64.056198, 185.0], [66.666702, 187.0], [71.012703, 531.0], [83.7817, 202.0], [87.972298, 197.0], [89.023201, 761.0], [93.785896, 194.0], [94.8507, 218.0], [94.922501, 190.0], [101.0233, 422.0], [109.564499, 201.0], [112.986702, 222.0], [113.023201, 234.0], [114.747002, 235.0], [119.033997, 270.0], [126.502502, 190.0], [131.773407, 221.0], [142.997498, 288.0], [163.358704, 221.0], [173.008606, 237.0], [175.367493, 218.0], [203.786301, 211.0], [216.547394, 214.0], [216.738007, 611.0], [216.744904, 232.0], [242.308594, 199.0], [427.606415, 253.0], [464.547211, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 195.9538 Da; putative annotation: N/A; putative formula: C2H4N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322034", "EXTRACTSCAN": "495", "SCANS": "495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3290000000-fe3a2644fc913aaea8d4"}, "peaks": [[65.664001, 14.0], [69.554199, 13.0], [70.638, 13.0], [78.957901, 32.0], [81.661301, 13.0], [96.968597, 330.0], [108.041397, 14.0], [109.491302, 14.0], [109.737801, 14.0], [121.864899, 12.0], [133.012894, 17.0], [138.979599, 24.0], [150.965805, 15.0], [153.795593, 13.0], [161.465897, 13.0], [168.990005, 30.0], [194.900406, 16.0], [199.000595, 54.0], [202.414902, 15.0], [205.266998, 14.0], [214.904602, 15.0], [259.021912, 999.0], [303.510712, 18.0], [356.998993, 47.0], [433.131287, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Tyr (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Saliva:scan:3858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322035", "EXTRACTSCAN": "496", "SCANS": "496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-72f477f24416332e5f95"}, "peaks": [[119.0494, 11.0], [129.103394, 94.0], [163.039597, 13.0], [180.066696, 32.0], [187.109894, 15.0], [249.160599, 33.0], [293.114685, 19.0], [293.125, 12.0], [293.150787, 999.0], [315.131805, 53.0], [333.142395, 21.0], [361.138702, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 142.0247 Da; putative annotation: N/A; putative formula: C10H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:1154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322036", "EXTRACTSCAN": "497", "SCANS": "497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-e2dc5bd5624b88863146"}, "peaks": [[66.713501, 13.0], [72.191803, 12.0], [72.992996, 19.0], [74.945999, 11.0], [76.729897, 12.0], [82.984398, 13.0], [85.029503, 24.0], [86.481102, 13.0], [92.063004, 23.0], [96.9599, 24.0], [97.875999, 14.0], [100.384804, 11.0], [111.008797, 174.0], [117.019302, 36.0], [119.835403, 15.0], [125.971397, 12.0], [129.019302, 37.0], [137.086105, 12.0], [144.038803, 14.0], [154.998993, 49.0], [159.011307, 18.0], [164.727905, 12.0], [173.009094, 308.0], [183.445496, 12.0], [188.179199, 14.0], [191.001694, 19.0], [191.005493, 15.0], [191.019699, 999.0], [194.991806, 74.0], [213.002304, 145.0], [214.925003, 15.0], [215.005096, 30.0], [252.947693, 18.0], [314.947388, 18.0], [315.019287, 15.0], [333.028809, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sildenafil (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDC_n_5_6_3:scan:1367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322037", "EXTRACTSCAN": "498", "SCANS": "498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-1020900000-29cfbdbb78b32d40c174"}, "peaks": [[61.986801, 86.0], [66.546204, 29.0], [69.726601, 28.0], [81.426804, 27.0], [90.497101, 28.0], [111.9282, 35.0], [131.236298, 30.0], [135.070801, 33.0], [151.269196, 31.0], [227.880402, 36.0], [244.097, 51.0], [282.113495, 115.0], [285.100098, 137.0], [286.109406, 56.0], [445.167206, 647.0], [473.1987, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 150.0676 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060125:scan:1410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322038", "EXTRACTSCAN": "499", "SCANS": "499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-0900000000-8e6ab2d73bf8a336fcd3"}, "peaks": [[76.0187, 15.0], [76.853401, 14.0], [81.6558, 17.0], [85.029404, 98.0], [87.880699, 14.0], [94.100502, 13.0], [94.953003, 13.0], [95.013802, 73.0], [103.003502, 28.0], [105.192902, 17.0], [113.0242, 999.0], [120.706299, 14.0], [122.4226, 14.0], [131.033798, 23.0], [131.433807, 18.0], [131.440598, 27.0], [131.457108, 16.0], [131.460907, 29.0], [131.468201, 23.0], [131.478302, 47.0], [131.486298, 57.0], [131.497299, 44.0], [131.501801, 60.0], [131.512405, 31.0], [131.517899, 47.0], [131.5345, 21.0], [131.542892, 16.0], [131.784195, 15.0], [133.680801, 17.0], [149.060501, 274.0], [156.163696, 14.0], [171.701096, 16.0], [175.024399, 859.0], [193.034897, 591.0], [217.2052, 15.0], [230.788498, 14.0], [245.884796, 13.0], [246.442703, 14.0], [282.633789, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 172.1102 Da; putative annotation: N/A; putative formula: C9H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060133:scan:1157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322039", "EXTRACTSCAN": "500", "SCANS": "500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-0900000000-2ccd4139630f532c920d"}, "peaks": [[85.029503, 120.0], [85.9646, 11.0], [89.970901, 11.0], [95.013901, 91.0], [96.548203, 11.0], [97.941704, 11.0], [101.024399, 16.0], [103.003502, 20.0], [105.150101, 10.0], [113.0243, 999.0], [114.216301, 11.0], [115.003998, 11.0], [122.301102, 11.0], [123.747398, 11.0], [129.018997, 30.0], [131.034897, 40.0], [131.428604, 11.0], [131.468506, 11.0], [131.478607, 20.0], [131.491592, 20.0], [131.499893, 27.0], [131.505096, 10.0], [131.514297, 37.0], [131.522202, 35.0], [131.526398, 42.0], [131.534698, 24.0], [131.537796, 25.0], [131.545593, 19.0], [131.556702, 23.0], [132.227493, 11.0], [136.787201, 10.0], [139.003693, 28.0], [152.745102, 11.0], [153.091995, 24.0], [157.014008, 134.0], [160.363602, 12.0], [171.102402, 938.0], [175.024506, 731.0], [193.035095, 246.0], [207.009796, 14.0], [208.557297, 10.0], [217.090103, 27.0], [229.107895, 19.0], [236.309204, 10.0], [264.087311, 115.0], [266.092102, 37.0], [266.595612, 12.0], [285.133911, 15.0], [286.843506, 12.0], [329.123413, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 142.0989 Da; putative annotation: N/A; putative formula: C8H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060147:scan:1761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322040", "EXTRACTSCAN": "501", "SCANS": "501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-0900000000-ed9aae0472ef3bc85244"}, "peaks": [[78.764198, 10.0], [80.231102, 13.0], [85.029404, 66.0], [90.737297, 13.0], [91.075996, 10.0], [92.6502, 11.0], [93.716202, 10.0], [94.281898, 11.0], [95.013802, 75.0], [103.003601, 27.0], [108.5821, 11.0], [113.0243, 823.0], [131.0345, 21.0], [131.426407, 10.0], [131.448502, 16.0], [131.452805, 12.0], [131.462601, 25.0], [131.475204, 23.0], [131.480499, 40.0], [131.492096, 44.0], [131.497498, 30.0], [131.505402, 36.0], [131.512497, 60.0], [131.522095, 18.0], [131.531799, 16.0], [131.539795, 14.0], [131.5522, 17.0], [131.567093, 11.0], [131.662292, 11.0], [141.091904, 88.0], [162.887405, 11.0], [175.024506, 630.0], [189.794403, 10.0], [191.154099, 11.0], [192.133804, 11.0], [193.035004, 999.0], [230.2966, 12.0], [233.895203, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 130.0996 Da; putative annotation: N/A; putative formula: C7H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060148:scan:1882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322041", "EXTRACTSCAN": "502", "SCANS": "502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-09a8d1c893fb4207e19d"}, "peaks": [[85.029503, 106.0], [95.013802, 100.0], [103.0037, 33.0], [113.024399, 999.0], [129.091995, 74.0], [131.034805, 15.0], [131.465698, 16.0], [131.4785, 20.0], [131.5056, 11.0], [157.013702, 15.0], [175.024597, 766.0], [193.035095, 290.0], [193.0504, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 388.153 Da; putative annotation: N/A; putative formula: C22H28O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322042", "EXTRACTSCAN": "503", "SCANS": "503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9404100000-61345ed9ff02f4dfc1f3"}, "peaks": [[50.685101, 56.0], [55.864601, 58.0], [57.4771, 60.0], [59.012402, 999.0], [61.939499, 60.0], [71.012398, 806.0], [73.028099, 70.0], [79.506203, 62.0], [87.007401, 910.0], [89.018303, 102.0], [89.023003, 968.0], [96.967697, 79.0], [97.999496, 144.0], [101.022903, 226.0], [104.669701, 70.0], [113.023201, 143.0], [115.474602, 63.0], [119.033997, 108.0], [125.022598, 99.0], [131.033997, 76.0], [147.044205, 122.0], [153.054398, 92.0], [165.054703, 474.0], [167.020096, 74.0], [167.070999, 107.0], [181.049896, 245.0], [181.085999, 86.0], [195.065903, 94.0], [203.033295, 75.0], [204.638, 70.0], [220.073303, 87.0], [232.181702, 68.0], [244.594803, 69.0], [260.807709, 72.0], [327.087708, 221.0], [339.087799, 269.0], [341.101196, 98.0], [354.111511, 248.0], [355.118988, 83.0], [357.099396, 117.0], [359.115509, 163.0], [369.134613, 867.0], [381.133209, 167.0], [390.133301, 124.0], [405.157288, 512.0], [408.167389, 77.0], [519.187622, 160.0], [567.175293, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 567.9977 Da; putative annotation: N/A; putative formula: C24H16N4O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "780.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA1_C18neg:scan:3025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322043", "EXTRACTSCAN": "504", "SCANS": "504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5290000000-527e2e46bd40c4d95397"}, "peaks": [[72.991798, 11.0], [79.955902, 374.0], [80.963699, 295.0], [81.951698, 19.0], [82.959702, 14.0], [85.028198, 10.0], [92.049202, 15.0], [108.020401, 10.0], [113.023102, 15.0], [120.944099, 10.0], [123.0439, 33.0], [132.044296, 105.0], [136.921494, 84.0], [164.917496, 11.0], [180.028, 27.0], [195.051697, 89.0], [203.001495, 45.0], [212.001801, 999.0], [213.005096, 105.0], [213.996796, 41.0], [266.952087, 11.0], [267.960297, 75.0], [269.021301, 23.0], [346.053589, 13.0], [442.110992, 11.0], [446.993408, 72.0], [447.998993, 18.0], [462.959595, 19.0], [675.968628, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322044", "EXTRACTSCAN": "505", "SCANS": "505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2910000000-a6f8d2c2e43515f2a109"}, "peaks": [[59.012501, 21.0], [61.9869, 69.0], [85.028099, 114.0], [87.007202, 25.0], [93.033302, 29.0], [111.0438, 11.0], [127.038902, 31.0], [173.044601, 10.0], [191.055298, 999.0], [192.058899, 74.0], [209.066101, 38.0], [276.033813, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 100.9516 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322045", "EXTRACTSCAN": "506", "SCANS": "506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-d52f5117b1f3db13571e"}, "peaks": [[59.012501, 10.0], [61.9869, 37.0], [85.028099, 110.0], [87.007401, 20.0], [93.033096, 37.0], [111.043503, 14.0], [127.038902, 30.0], [173.044601, 13.0], [191.055298, 999.0], [192.058807, 80.0], [292.007996, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P5H:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322046", "EXTRACTSCAN": "507", "SCANS": "507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-4f5974c2609a93423030"}, "peaks": [[102.0345, 10.0], [116.050301, 172.0], [144.045197, 999.0], [144.050598, 13.0], [146.060898, 34.0], [158.024399, 10.0], [159.032501, 17.0], [160.040207, 56.0], [186.055695, 12.0], [188.035095, 168.0], [188.071503, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 322.2138 Da; putative annotation: N/A; putative formula: C19H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:12371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322047", "EXTRACTSCAN": "508", "SCANS": "508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8962000000-00046d5d9999b7fb3da2"}, "peaks": [[59.012901, 417.0], [71.0131, 381.0], [72.992104, 27.0], [73.028801, 53.0], [77.105499, 26.0], [77.6064, 26.0], [85.0289, 72.0], [87.008202, 229.0], [87.829399, 27.0], [89.023903, 737.0], [91.913803, 49.0], [93.366501, 29.0], [95.013496, 28.0], [101.024101, 405.0], [101.423401, 26.0], [109.065697, 32.0], [112.985397, 58.0], [113.0242, 301.0], [114.027702, 30.0], [119.034698, 353.0], [125.024399, 35.0], [131.034698, 56.0], [138.709595, 32.0], [138.988297, 25.0], [143.034698, 98.0], [148.655106, 28.0], [158.389008, 26.0], [161.045502, 83.0], [163.568802, 25.0], [168.201904, 27.0], [169.398697, 25.0], [171.102798, 45.0], [177.584595, 26.0], [179.055801, 233.0], [183.138702, 166.0], [211.133804, 89.0], [223.133698, 36.0], [265.395813, 27.0], [275.201813, 123.0], [276.2052, 30.0], [293.212006, 999.0], [294.215912, 194.0], [308.657013, 35.0], [313.690796, 29.0], [317.212189, 87.0], [321.037994, 29.0], [323.097687, 36.0], [340.513, 31.0], [341.108887, 339.0], [388.5242, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-indol-4-ol (delta mass: 3.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "135.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S092:scan:12257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322048", "EXTRACTSCAN": "509", "SCANS": "509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-f125216564c3739f182f"}, "peaks": [[104.049797, 210.0], [131.039307, 354.0], [132.043396, 999.0], [134.036896, 119.0], [135.041306, 712.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 115.063 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G4_655:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322049", "EXTRACTSCAN": "510", "SCANS": "510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-b74be33426221e4dd73b"}, "peaks": [[50.764801, 22.0], [59.012901, 102.0], [61.2206, 25.0], [63.3871, 27.0], [69.954102, 29.0], [71.0131, 107.0], [73.028702, 54.0], [85.793701, 28.0], [87.414398, 35.0], [88.039902, 82.0], [89.023903, 94.0], [99.944298, 28.0], [101.024101, 94.0], [114.055901, 376.0], [121.9925, 33.0], [130.897598, 30.0], [152.113098, 30.0], [181.071503, 999.0], [219.002197, 29.0], [262.947296, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 60.3611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:3007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322050", "EXTRACTSCAN": "511", "SCANS": "511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2509000000-8d916495ae2a7b6e0c50"}, "peaks": [[59.012402, 63.0], [66.201302, 10.0], [71.012398, 46.0], [89.022903, 170.0], [101.023003, 50.0], [113.0233, 44.0], [119.033501, 90.0], [131.0336, 18.0], [143.033997, 46.0], [149.044495, 11.0], [161.0448, 65.0], [179.055603, 273.0], [341.108093, 999.0], [342.110992, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin P CollisionEnergy:102040 (delta mass: 137.0476 Da; putative annotation: N/A; putative formula: C7H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "746.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_57LM_BESC-833-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run20:scan:3126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322051", "EXTRACTSCAN": "512", "SCANS": "512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0005009000-d348b6c9d358d7473bb5"}, "peaks": [[151.003601, 17.0], [178.998306, 13.0], [255.029007, 12.0], [271.024506, 29.0], [300.027496, 525.0], [301.035309, 120.0], [609.146484, 999.0], [746.196411, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 161.8426 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.873000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SEN24a:scan:5446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322052", "EXTRACTSCAN": "513", "SCANS": "513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7690000000-233bf28ae3761b22260c"}, "peaks": [[57.032902, 45.0], [59.012199, 20.0], [71.0121, 31.0], [84.019798, 26.0], [85.022301, 11.0], [85.027802, 629.0], [87.007103, 11.0], [89.022697, 23.0], [103.002197, 15.0], [111.007004, 13.0], [129.017899, 58.0], [133.012802, 38.0], [135.043503, 20.0], [147.028503, 39.0], [173.007401, 17.0], [179.033707, 23.0], [191.0186, 480.0], [209.029404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 36.5151 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.589000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322053", "EXTRACTSCAN": "514", "SCANS": "514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0980000000-728b22c8290facad371f"}, "peaks": [[55.705601, 41.0], [57.859901, 39.0], [97.373199, 41.0], [104.530403, 46.0], [124.1978, 46.0], [128.035706, 46.0], [135.031097, 999.0], [136.033905, 64.0], [136.892105, 80.0], [148.132904, 43.0], [213.573196, 157.0], [223.1716, 41.0], [252.886307, 40.0], [256.373596, 48.0], [267.073303, 753.0], [268.076508, 172.0], [271.432098, 45.0], [303.587097, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 264.1201 Da; putative annotation: N/A; putative formula: C15H22P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:1535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322054", "EXTRACTSCAN": "515", "SCANS": "515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0900000000-6d8b0dfb5879984dc207"}, "peaks": [[54.110401, 14.0], [66.301003, 13.0], [89.168297, 16.0], [101.022903, 23.0], [126.269203, 18.0], [130.086105, 153.0], [144.044495, 999.0], [162.054199, 23.0], [188.034897, 573.0], [196.591904, 16.0], [206.046799, 25.0], [263.092499, 21.0], [265.373993, 17.0], [330.267792, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid - 40.0 eV (delta mass: 488.3511 Da; putative annotation: N/A; putative formula: C31H52S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.449000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B7_Apple_Apple1:scan:3389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322055", "EXTRACTSCAN": "516", "SCANS": "516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1900000000-3cdd269bfe1c2e69eebe"}, "peaks": [[56.574402, 12.0], [57.033699, 56.0], [57.974701, 11.0], [61.987801, 72.0], [62.856899, 11.0], [68.9953, 20.0], [69.033897, 16.0], [73.028999, 15.0], [81.034203, 13.0], [82.928001, 13.0], [83.049896, 16.0], [97.065498, 138.0], [98.792603, 15.0], [104.402397, 12.0], [111.081398, 80.0], [112.985603, 48.0], [123.081802, 69.0], [125.087601, 31.0], [125.096802, 999.0], [126.099602, 15.0], [143.107803, 26.0], [159.103897, 20.0], [168.6689, 15.0], [171.103104, 20.0], [173.083801, 20.0], [175.4888, 13.0], [187.097198, 742.0], [188.101807, 18.0], [209.0811, 16.0], [293.213501, 14.0], [295.228699, 17.0], [627.700378, 17.0], [662.675903, 16.0], [675.443298, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-5-carboxamide (delta mass: 4.4436 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S100:scan:4323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322056", "EXTRACTSCAN": "517", "SCANS": "517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0900000000-4ea919a2aa27c44e7fa2"}, "peaks": [[116.069702, 999.0], [116.080803, 88.0], [141.047394, 261.0], [157.083298, 275.0], [158.093399, 69.0], [159.070099, 208.0], [159.112503, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of rosmarinic acid CollisionEnergy:102040 (delta mass: 37.9743 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P7B:scan:596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322057", "EXTRACTSCAN": "518", "SCANS": "518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0901000000-f86d10d22c5a586c2cd7"}, "peaks": [[61.152199, 10.0], [72.992798, 69.0], [76.823097, 12.0], [92.927498, 24.0], [94.924599, 19.0], [102.4757, 11.0], [123.044601, 19.0], [128.7099, 11.0], [133.029404, 64.0], [135.044907, 93.0], [137.071396, 11.0], [150.892502, 11.0], [154.752396, 11.0], [161.024094, 999.0], [161.032394, 17.0], [162.026794, 34.0], [163.028397, 18.0], [173.461304, 80.0], [179.025696, 12.0], [179.034607, 159.0], [190.392303, 12.0], [197.035095, 16.0], [197.045303, 291.0], [197.335907, 11.0], [219.088806, 13.0], [317.716309, 12.0], [359.076691, 259.0], [361.082001, 42.0], [365.394989, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 135.9733 Da; putative annotation: N/A; putative formula: C5N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_B1-B12_NEG:scan:2042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322058", "EXTRACTSCAN": "519", "SCANS": "519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0980000000-e476ab50250b8dec4fbb"}, "peaks": [[61.3423, 18.0], [62.2873, 17.0], [64.068001, 13.0], [90.398201, 13.0], [99.151802, 13.0], [111.149803, 14.0], [117.360703, 13.0], [118.424896, 14.0], [122.0495, 13.0], [135.030502, 760.0], [136.0345, 29.0], [151.765793, 15.0], [162.162598, 15.0], [165.494797, 18.0], [173.5224, 267.0], [182.692596, 14.0], [185.819305, 17.0], [218.928497, 13.0], [267.072388, 999.0], [268.077087, 99.0], [274.126587, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 324.0338 Da; putative annotation: N/A; putative formula: C11H16O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC4-0803-NEG:scan:3376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322059", "EXTRACTSCAN": "520", "SCANS": "520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009001000-997f512e380dac008040"}, "peaks": [[96.971703, 13.0], [210.999496, 13.0], [280.021088, 19.0], [306.083099, 14.0], [323.028015, 999.0], [402.996613, 23.0], [647.062988, 152.0], [647.214905, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tyrosine (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Contacto:scan:714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322060", "EXTRACTSCAN": "521", "SCANS": "521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-1900000000-72949971b64c9a408620"}, "peaks": [[72.009003, 241.0], [74.024399, 12.0], [93.034401, 170.0], [96.959602, 11.0], [106.042198, 45.0], [107.050102, 111.0], [108.0215, 50.0], [119.050003, 585.0], [134.060593, 22.0], [163.039795, 586.0], [180.066299, 999.0], [202.048203, 158.0], [248.054001, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 251.1269 Da; putative annotation: N/A; putative formula: C12H17N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "592.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322061", "EXTRACTSCAN": "522", "SCANS": "522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7790200000-832dbbf95fb07c777efb"}, "peaks": [[59.014198, 999.0], [59.0219, 45.0], [60.017799, 47.0], [71.014099, 493.0], [72.017899, 57.0], [78.960503, 45.0], [84.2043, 47.0], [85.030098, 51.0], [89.024696, 722.0], [90.028603, 82.0], [101.025101, 413.0], [102.028801, 86.0], [113.025101, 299.0], [114.0289, 70.0], [119.035797, 291.0], [120.038696, 72.0], [143.129196, 47.0], [161.047699, 72.0], [161.134705, 247.0], [162.138, 200.0], [179.057205, 101.0], [185.866501, 56.0], [187.112595, 306.0], [188.116699, 354.0], [205.1241, 502.0], [206.127197, 509.0], [219.656494, 55.0], [229.125198, 60.0], [230.127304, 70.0], [231.105301, 51.0], [249.114197, 453.0], [250.117905, 488.0], [293.046692, 904.0], [311.052795, 84.0], [327.050598, 69.0], [413.089813, 400.0], [429.189606, 60.0], [430.180908, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 715.566 Da; putative annotation: N/A; putative formula: C47H69N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1072.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:8933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322062", "EXTRACTSCAN": "523", "SCANS": "523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-3ba0e350de775c7ff239"}, "peaks": [[179.109207, 47.0], [245.156204, 35.0], [271.133514, 19.0], [289.149597, 29.0], [295.210602, 10.0], [311.203094, 45.0], [313.217896, 135.0], [339.197388, 174.0], [357.208588, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 351.0334 Da; putative annotation: N/A; putative formula: C15H14NO5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_C1-C12_NEG:scan:2104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322063", "EXTRACTSCAN": "524", "SCANS": "524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0509000000-ab4c23b94cb5bbd8552d"}, "peaks": [[78.958603, 48.0], [134.038895, 13.0], [134.041107, 31.0], [134.0466, 597.0], [135.050797, 18.0], [173.522095, 15.0], [192.991501, 15.0], [328.012787, 28.0], [328.023499, 40.0], [328.044312, 999.0], [329.047699, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 119.9589 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.979000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH1_3:scan:663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322064", "EXTRACTSCAN": "525", "SCANS": "525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0900000000-7dd8b5ee1a997f6045f8"}, "peaks": [[65.169998, 11.0], [68.778397, 11.0], [85.028099, 36.0], [87.0075, 96.0], [111.007401, 691.0], [112.010399, 17.0], [125.891899, 10.0], [129.018402, 48.0], [130.998093, 19.0], [134.045197, 24.0], [143.425003, 11.0], [173.007706, 78.0], [191.018906, 999.0], [192.022095, 48.0], [222.011703, 12.0], [285.69281, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 83.9613 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322065", "EXTRACTSCAN": "526", "SCANS": "526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-2900000000-cc8a9dca43183cb4be27"}, "peaks": [[70.029099, 27.0], [71.0243, 15.0], [72.008301, 13.0], [78.958397, 82.0], [88.039902, 18.0], [88.987602, 34.0], [95.024696, 42.0], [96.959801, 46.0], [96.969299, 180.0], [111.019798, 22.0], [113.0355, 413.0], [114.019501, 226.0], [114.038696, 21.0], [115.003502, 11.0], [126.943703, 17.0], [131.046005, 999.0], [132.030106, 84.0], [132.049194, 56.0], [198.917496, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 354.0351 Da; putative annotation: N/A; putative formula: C11H15O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43RM_BESC-388-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run710:scan:3765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322066", "EXTRACTSCAN": "527", "SCANS": "527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0509004000-d56fc9cd03742016ebb7"}, "peaks": [[85.029297, 17.0], [95.013802, 12.0], [108.021797, 92.0], [109.029602, 40.0], [151.040298, 13.0], [152.011597, 279.0], [153.019608, 170.0], [165.019608, 10.0], [191.056305, 32.0], [315.072388, 999.0], [353.087189, 28.0], [669.10791, 568.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-carboxylic acid (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_C6:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322067", "EXTRACTSCAN": "528", "SCANS": "528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-9db094c28819ae0c76bb"}, "peaks": [[80.965302, 13.0], [119.050301, 17.0], [132.045807, 30.0], [134.061493, 19.0], [144.045807, 43.0], [147.032898, 41.0], [159.0327, 21.0], [160.040695, 999.0], [161.048599, 13.0], [162.056396, 386.0], [176.035797, 11.0], [188.035797, 31.0], [206.046295, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 131.0941 Da; putative annotation: N/A; putative formula: C6H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:1543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322068", "EXTRACTSCAN": "529", "SCANS": "529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0970000000-e9f3f9a51a136f9c1ffe"}, "peaks": [[59.012699, 15.0], [71.0121, 20.0], [89.024498, 56.0], [101.024399, 58.0], [119.033897, 26.0], [129.034607, 10.0], [129.689804, 13.0], [130.087006, 641.0], [131.033905, 10.0], [149.045502, 16.0], [163.060196, 39.0], [181.071701, 772.0], [215.915207, 45.0], [233.923096, 27.0], [257.868408, 34.0], [275.027588, 16.0], [275.880096, 999.0], [276.877594, 11.0], [293.891113, 272.0], [312.1698, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 177.0504 Da; putative annotation: N/A; putative formula: C3H7N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_40_Pool_Hilic_neg-Pool:scan:2223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322069", "EXTRACTSCAN": "530", "SCANS": "530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0901000000-d326334d491e84992613"}, "peaks": [[93.045898, 55.0], [108.056702, 17.0], [110.071999, 29.0], [136.050797, 26.0], [137.035797, 71.0], [154.062302, 999.0], [155.065002, 20.0], [176.043198, 21.0], [330.977295, 25.0], [331.112793, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 174.11 Da; putative annotation: N/A; putative formula: C9H20O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_24_EMR_04_10_MD_Hilic_neg-EMR_04_10_MD:scan:2173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322070", "EXTRACTSCAN": "531", "SCANS": "531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-ab7e1700745c2f9a1a82"}, "peaks": [[93.044899, 55.0], [108.056297, 14.0], [109.040497, 16.0], [110.072197, 29.0], [131.085098, 12.0], [136.052994, 21.0], [137.033798, 66.0], [153.591293, 13.0], [154.062393, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 180.0623 Da; putative annotation: N/A; putative formula: C10H14O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_65_EMR_04_72_RB_Hilic_neg-EMR_04_72_RB:scan:1924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322071", "EXTRACTSCAN": "532", "SCANS": "532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-4d2b985de9510bff0a97"}, "peaks": [[93.044701, 46.0], [108.056702, 10.0], [110.071602, 27.0], [136.050705, 23.0], [137.035294, 69.0], [154.062393, 999.0], [252.031204, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cladribine (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_504:scan:4961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322072", "EXTRACTSCAN": "533", "SCANS": "533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000000-ca5a5a0b78c100bf2c52"}, "peaks": [[71.015701, 10.0], [132.031494, 18.0], [168.008301, 71.0], [248.079193, 55.0], [284.055695, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trp-gly CollisionEnergy:102040 (delta mass: 44.0257 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_4:scan:4574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322073", "EXTRACTSCAN": "534", "SCANS": "534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2592000000-b1771f3df96d4b7a929f"}, "peaks": [[74.023598, 194.0], [85.039497, 65.0], [87.055298, 55.0], [96.959, 12.0], [113.034401, 16.0], [116.049599, 17.0], [116.070602, 16.0], [129.057098, 13.0], [130.065094, 104.0], [131.045105, 455.0], [131.067993, 13.0], [132.048599, 11.0], [142.065308, 12.0], [143.044907, 20.0], [157.075897, 40.0], [161.047104, 25.0], [199.0858, 12.0], [203.081696, 22.0], [216.113297, 129.0], [217.117096, 11.0], [225.066803, 12.0], [242.093094, 18.0], [242.129196, 13.0], [260.103485, 999.0], [260.171997, 11.0], [261.106689, 83.0], [304.130005, 242.0], [304.6138, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 398.1196 Da; putative annotation: N/A; putative formula: C23H26S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "610.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322074", "EXTRACTSCAN": "535", "SCANS": "535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-9280001000-cc804c52bd8572ef01b4"}, "peaks": [[59.013, 13.0], [71.013, 31.0], [72.992302, 14.0], [75.008202, 60.0], [79.956802, 726.0], [80.9646, 439.0], [80.969498, 10.0], [81.952599, 11.0], [85.0289, 44.0], [92.050201, 12.0], [92.0793, 12.0], [92.085602, 31.0], [96.959702, 14.0], [113.024498, 61.0], [120.045303, 12.0], [123.008499, 22.0], [123.044899, 11.0], [132.045502, 156.0], [133.048798, 12.0], [138.032303, 67.0], [153.055496, 45.0], [203.001007, 23.0], [212.002304, 999.0], [213.005905, 100.0], [213.998901, 35.0], [217.989304, 28.0], [233.012695, 116.0], [234.016006, 11.0], [375.130707, 60.0], [610.121582, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Androstan-3-ol-17-one 3-glucuronide (delta mass: 466.2576 Da; putative annotation: N/A; putative formula: C26H42O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322075", "EXTRACTSCAN": "536", "SCANS": "536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1000900000-56a35dd0bdb31416f845"}, "peaks": [[71.0131, 17.0], [75.008102, 132.0], [85.028999, 107.0], [95.013298, 14.0], [113.024399, 91.0], [447.239014, 13.0], [465.249512, 999.0], [466.252594, 230.0], [931.507874, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307441 Isofraxidin (delta mass: 340.0957 Da; putative annotation: N/A; putative formula: C20H20OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ac.mi._1-F,1_01_16830:scan:607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322076", "EXTRACTSCAN": "537", "SCANS": "537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0090000000-889ed7d9ab188c6ecc17"}, "peaks": [[190.996902, 112.0], [191.999695, 12.0], [206.021606, 999.0], [207.025101, 105.0], [208.026398, 18.0], [221.044601, 856.0], [222.047897, 105.0], [223.049698, 21.0], [303.086792, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 79.9656 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:7-1:scan:2069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322077", "EXTRACTSCAN": "538", "SCANS": "538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-15472bdf635b472ebca4"}, "peaks": [[79.957703, 10.0], [96.960197, 62.0], [135.045303, 384.0], [179.035095, 999.0], [215.002808, 12.0], [258.991913, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 332.0742 Da; putative annotation: N/A; putative formula: C13H16O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_43RM_BESC-388-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run720:scan:1076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322078", "EXTRACTSCAN": "539", "SCANS": "539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0209000000-2bd1fab8360c1d79f59d"}, "peaks": [[108.022003, 25.0], [109.029602, 19.0], [152.011597, 114.0], [153.019394, 95.0], [165.019501, 11.0], [169.014297, 145.0], [202.078796, 87.0], [313.05661, 39.0], [315.072205, 999.0], [331.067108, 220.0], [647.146179, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (.+/-.)-Laurotetanine (delta mass: 14.9629 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_162_H3_DD_Neg:scan:898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322079", "EXTRACTSCAN": "540", "SCANS": "540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0049000000-d2d9b7cd30f54ce33c72"}, "peaks": [[253.275208, 19.0], [265.180695, 17.0], [267.136688, 62.0], [269.241791, 13.0], [273.151215, 25.0], [279.15271, 25.0], [281.167511, 17.0], [282.144287, 159.0], [283.060211, 11.0], [295.160797, 12.0], [297.133514, 236.0], [309.104309, 57.0], [310.162689, 30.0], [311.109009, 42.0], [313.114014, 22.0], [323.145386, 50.0], [325.108704, 14.0], [326.133698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 344.1636 Da; putative annotation: N/A; putative formula: C21H20N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098448_n:scan:1131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322080", "EXTRACTSCAN": "541", "SCANS": "541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r71-9811000000-b49a44585496ea4ad1cb"}, "peaks": [[59.012402, 999.0], [59.119801, 58.0], [68.604401, 69.0], [69.269897, 59.0], [71.012398, 480.0], [73.369904, 68.0], [73.475998, 69.0], [75.007301, 102.0], [75.404602, 72.0], [80.359802, 55.0], [83.012199, 72.0], [85.028, 184.0], [89.023003, 633.0], [99.794701, 68.0], [101.023102, 615.0], [113.023102, 368.0], [113.573303, 72.0], [119.033699, 298.0], [145.085999, 756.0], [165.055405, 156.0], [167.070999, 171.0], [169.084503, 79.0], [182.790604, 71.0], [195.065399, 176.0], [197.044601, 101.0], [209.0784, 171.0], [211.471695, 73.0], [221.065994, 92.0], [264.597992, 81.0], [361.166901, 397.0], [505.205292, 84.0], [523.218811, 207.0], [629.947815, 81.0], [685.270325, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 236.1411 Da; putative annotation: N/A; putative formula: C14H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322081", "EXTRACTSCAN": "542", "SCANS": "542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9500000000-7d1b6d30c6f613577016"}, "peaks": [[59.0126, 544.0], [71.012497, 604.0], [72.991798, 69.0], [85.028198, 146.0], [89.023102, 999.0], [95.012802, 58.0], [95.310501, 54.0], [101.0233, 222.0], [113.0233, 199.0], [119.033798, 354.0], [141.821503, 57.0], [145.028503, 303.0], [179.054794, 321.0], [187.112701, 74.0], [274.211487, 69.0], [415.196014, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 174.0171 Da; putative annotation: N/A; putative formula: C7H10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322082", "EXTRACTSCAN": "543", "SCANS": "543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-4900000000-deb24814d1ffc1b31913"}, "peaks": [[55.017601, 22.0], [56.3466, 14.0], [57.0331, 32.0], [58.004601, 27.0], [59.012501, 72.0], [71.008797, 22.0], [71.012497, 356.0], [72.9916, 32.0], [73.028198, 168.0], [75.007103, 15.0], [83.012604, 73.0], [83.048798, 30.0], [84.362602, 15.0], [85.028198, 178.0], [87.0075, 20.0], [89.023102, 187.0], [93.033401, 210.0], [97.028297, 17.0], [99.007599, 132.0], [99.043701, 40.0], [101.016502, 21.0], [101.023201, 363.0], [109.028503, 29.0], [111.0075, 30.0], [111.0438, 65.0], [112.986801, 281.0], [113.023399, 122.0], [115.973198, 15.0], [119.033798, 61.0], [129.018005, 81.0], [131.033493, 25.0], [137.023499, 76.0], [142.997299, 29.0], [143.033905, 28.0], [145.013596, 22.0], [155.034698, 73.0], [161.044693, 71.0], [163.060394, 77.0], [165.770294, 14.0], [173.008698, 97.0], [173.044693, 674.0], [179.055801, 18.0], [181.070999, 999.0], [191.019302, 41.0], [193.071503, 159.0], [205.035004, 20.0], [249.139404, 15.0], [265.056305, 18.0], [309.119385, 55.0], [355.125, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 306.1312 Da; putative annotation: N/A; putative formula: C13H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322083", "EXTRACTSCAN": "544", "SCANS": "544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0910000000-37c4df581bceadd428ff"}, "peaks": [[87.0121, 41.0], [144.050003, 79.0], [144.055695, 53.0], [146.064407, 530.0], [172.040604, 144.0], [188.036301, 91.0], [190.051407, 999.0], [232.061096, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 148.0886 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322084", "EXTRACTSCAN": "545", "SCANS": "545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3920000000-d0ef915f64e98c823c93"}, "peaks": [[59.012501, 202.0], [71.012398, 110.0], [72.991699, 19.0], [85.028099, 22.0], [89.023003, 166.0], [95.012398, 10.0], [101.023003, 99.0], [113.023003, 55.0], [119.033699, 61.0], [135.0439, 25.0], [136.986694, 39.0], [161.023407, 14.0], [163.075394, 16.0], [164.083099, 25.0], [165.090897, 999.0], [166.094299, 15.0], [212.046799, 11.0], [241.050095, 12.0], [267.066315, 16.0], [284.032196, 283.0], [285.039093, 75.0], [327.144012, 10.0], [489.103607, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 128.0471 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322085", "EXTRACTSCAN": "546", "SCANS": "546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-69ad53731ef164e4db4b"}, "peaks": [[111.007401, 25.0], [121.028, 13.0], [133.028198, 32.0], [134.036194, 35.0], [135.044006, 22.0], [137.023193, 62.0], [139.038696, 19.0], [161.0233, 92.0], [178.026093, 22.0], [193.049698, 999.0], [205.050293, 12.0], [216.042297, 16.0], [222.052704, 31.0], [237.076202, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100502 7-Hydroxy-4-methylcoumarin|4-MU|4-Methylumbelliferone|beta-Methylumbelliferone|Hymecromone|Cholestil (delta mass: 258.9693 Da; putative annotation: N/A; putative formula: C11H5N3O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE90:scan:3339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322086", "EXTRACTSCAN": "547", "SCANS": "547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2910000000-06f2e2ad82b3af583348"}, "peaks": [[55.115898, 43.0], [56.9119, 49.0], [59.8316, 43.0], [60.502602, 49.0], [79.139297, 55.0], [91.184601, 46.0], [93.048401, 56.0], [93.714996, 54.0], [99.925697, 271.0], [105.2174, 51.0], [106.147903, 46.0], [119.050301, 152.0], [131.050293, 193.0], [133.029205, 248.0], [147.045197, 180.0], [147.336502, 48.0], [150.752701, 53.0], [157.823395, 63.0], [166.028198, 48.0], [175.039993, 999.0], [207.857498, 84.0], [207.869598, 172.0], [253.167999, 53.0], [341.476288, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-pyruvic acid (delta mass: 144.115 Da; putative annotation: N/A; putative formula: C8H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ91_neg_1:scan:4013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322087", "EXTRACTSCAN": "548", "SCANS": "548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0391000000-36096cf73101abc6133c"}, "peaks": [[116.0495, 48.0], [128.049393, 14.0], [130.065506, 48.0], [143.106995, 22.0], [157.052597, 31.0], [158.060394, 60.0], [161.099899, 142.0], [167.106903, 14.0], [174.055496, 62.0], [202.050598, 999.0], [202.066605, 20.0], [217.805496, 28.0], [240.175598, 27.0], [256.170898, 88.0], [284.165802, 154.0], [346.166687, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 116.0473 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G9_252:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322088", "EXTRACTSCAN": "549", "SCANS": "549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9630200000-8acf6252181ebd7fc03a"}, "peaks": [[50.796799, 51.0], [53.595699, 28.0], [55.018299, 103.0], [57.033901, 72.0], [59.013302, 999.0], [60.696098, 30.0], [62.617401, 34.0], [71.013397, 704.0], [72.992699, 64.0], [73.028999, 97.0], [83.013397, 90.0], [85.029099, 243.0], [87.008499, 44.0], [88.849701, 33.0], [89.0242, 512.0], [97.029198, 39.0], [99.008499, 80.0], [101.024399, 726.0], [113.024696, 389.0], [119.035103, 289.0], [132.853104, 35.0], [133.050995, 218.0], [143.034897, 230.0], [161.045898, 289.0], [161.082001, 95.0], [179.055801, 196.0], [210.541702, 42.0], [221.067001, 87.0], [233.179398, 36.0], [263.076508, 54.0], [264.864685, 37.0], [266.478302, 35.0], [295.103485, 802.0], [457.156494, 986.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of guanosine CollisionEnergy:102040 (delta mass: 82.0034 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1F:scan:1217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322089", "EXTRACTSCAN": "550", "SCANS": "550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0940000000-4d383cff6e20886d3bb1"}, "peaks": [[50.2686, 37.0], [55.082298, 31.0], [90.908997, 38.0], [91.711899, 38.0], [108.019897, 38.0], [118.220398, 32.0], [133.015106, 137.0], [148.748093, 40.0], [150.041901, 999.0], [173.459503, 316.0], [183.325394, 37.0], [282.084412, 766.0], [359.682007, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 17.9024 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:6691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322090", "EXTRACTSCAN": "551", "SCANS": "551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-0f76113f8f615d0efeb6"}, "peaks": [[57.033199, 44.0], [59.012299, 24.0], [79.955902, 31.0], [97.0644, 163.0], [123.080299, 80.0], [125.095802, 999.0], [126.0905, 10.0], [126.099098, 84.0], [133.064606, 125.0], [134.068604, 13.0], [141.009598, 33.0], [141.091293, 30.0], [143.106598, 24.0], [169.085907, 33.0], [181.083298, 18.0], [187.096603, 363.0], [188.100906, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3'-monophosphate (delta mass: 342.1143 Da; putative annotation: N/A; putative formula: C17H26OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322091", "EXTRACTSCAN": "552", "SCANS": "552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-2992abdc0ebbb286da9e"}, "peaks": [[78.958603, 23.0], [150.979599, 11.0], [211.001602, 17.0], [346.056, 999.0], [688.140808, 41.0], [688.176392, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Arabitol (delta mass: 45.8857 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.947000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090005:Yeast_12C_10mM17min_ddMS_neg_1:scan:4720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322092", "EXTRACTSCAN": "553", "SCANS": "553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-947a8cfa33d81c3e634a"}, "peaks": [[59.013599, 42.0], [68.995697, 20.0], [71.0131, 61.0], [89.018303, 109.0], [101.017799, 105.0], [112.985603, 84.0], [113.0243, 17.0], [119.035004, 15.0], [131.035004, 21.0], [133.050598, 11.0], [149.045502, 12.0], [151.061096, 999.0], [178.983704, 46.0], [196.994202, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline (delta mass: 28.0512 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "172.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:2629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322093", "EXTRACTSCAN": "554", "SCANS": "554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-f2f199ea10da03cb9ce6"}, "peaks": [[116.048897, 37.0], [126.033302, 12.0], [127.074501, 10.0], [128.078293, 58.0], [130.0858, 184.0], [144.044006, 999.0], [145.047607, 15.0], [154.057297, 10.0], [172.039093, 396.0], [172.068695, 35.0], [172.094604, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Malic acid (delta mass: 116.0102 Da; putative annotation: DL-Malic acid; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_18:scan:5469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322094", "EXTRACTSCAN": "555", "SCANS": "555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-8499d7c04960d444452a"}, "peaks": [[71.012703, 35.0], [72.991997, 11.0], [87.007599, 16.0], [88.0392, 10.0], [89.023201, 11.0], [115.002502, 244.0], [129.018097, 10.0], [132.982193, 13.0], [133.013107, 999.0], [133.037201, 17.0], [134.016403, 29.0], [228.987396, 17.0], [248.996597, 15.0], [249.059998, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 192.027 Da; putative annotation: Saccharic acid - 30.0 eV; putative formula: C6H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:1822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322095", "EXTRACTSCAN": "556", "SCANS": "556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-f95567d74c0573b38d01"}, "peaks": [[57.033699, 11.0], [71.995796, 12.0], [77.236397, 11.0], [85.028503, 66.0], [87.007698, 101.0], [111.007698, 537.0], [129.018402, 35.0], [173.008408, 39.0], [191.018906, 999.0], [202.932404, 11.0], [221.497101, 14.0], [301.655304, 10.0], [303.506287, 15.0], [347.603485, 10.0], [357.537903, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 46.0064 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_13_st2a_FR_0h_5ul_ddms2:scan:1237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322096", "EXTRACTSCAN": "557", "SCANS": "557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0673-9530000000-54184f4865cb91aaa1d5"}, "peaks": [[51.9828, 244.0], [52.787998, 200.0], [59.012901, 999.0], [62.994499, 242.0], [70.206001, 249.0], [71.012901, 564.0], [81.218498, 280.0], [85.028099, 254.0], [87.697701, 224.0], [89.023499, 802.0], [89.577698, 271.0], [101.023598, 420.0], [102.806198, 247.0], [108.556297, 273.0], [119.033897, 391.0], [124.872398, 239.0], [158.895203, 254.0], [165.951797, 313.0], [179.055695, 398.0], [194.767395, 279.0], [201.728302, 310.0], [208.344894, 286.0], [217.483597, 544.0], [235.6642, 229.0], [246.0802, 229.0], [294.25769, 312.0], [341.107697, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 194.058 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_10RF15467_NEG:scan:789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322097", "EXTRACTSCAN": "558", "SCANS": "558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1900000000-0dd588a138d144b29d0e"}, "peaks": [[68.309998, 16.0], [72.991798, 16.0], [85.028099, 137.0], [96.958702, 106.0], [101.023003, 12.0], [111.0075, 999.0], [129.018005, 86.0], [154.997498, 225.0], [173.008194, 946.0], [173.044296, 18.0], [367.066193, 22.0], [367.104614, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 42.0111 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_5_HILICneg:scan:14396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322098", "EXTRACTSCAN": "559", "SCANS": "559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvr-9812000000-55f79ddd726c80ed0a9c"}, "peaks": [[59.013901, 999.0], [89.0243, 537.0], [101.024803, 348.0], [104.3162, 227.0], [113.024696, 318.0], [119.035202, 283.0], [179.055405, 233.0], [267.243713, 237.0], [383.118988, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 122.0369 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S1_W1:scan:923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322099", "EXTRACTSCAN": "560", "SCANS": "560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0910000000-5a64d1c7feac0156ddfb"}, "peaks": [[89.023003, 308.0], [122.0625, 270.0], [123.031998, 181.0], [129.056702, 185.0], [136.038193, 285.0], [150.053406, 999.0], [168.062103, 634.0], [172.077393, 963.0], [184.076202, 111.0], [290.10849, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Isoascorbic acid (delta mass: 176.0288 Da; putative annotation: N/A; putative formula: C4H9N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322100", "EXTRACTSCAN": "561", "SCANS": "561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-e8446bbf2719cb908032"}, "peaks": [[59.013302, 24.0], [71.014603, 26.0], [73.0336, 22.0], [87.007797, 73.0], [115.002197, 319.0], [135.029999, 22.0], [135.035706, 22.0], [175.023193, 999.0], [177.728302, 25.0], [267.071899, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 157.1002 Da; putative annotation: N/A; putative formula: C10H11N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_05:scan:4179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322101", "EXTRACTSCAN": "562", "SCANS": "562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9500000000-a262918640ce8ffa9595"}, "peaks": [[50.013401, 250.0], [59.009102, 44.0], [59.012299, 796.0], [71.012299, 622.0], [85.027702, 25.0], [89.022797, 992.0], [101.022797, 148.0], [113.022598, 181.0], [126.376503, 24.0], [131.033203, 44.0], [143.033295, 39.0], [149.043396, 34.0], [156.092407, 999.0], [161.043396, 27.0], [179.054596, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 92.0281 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:6777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322102", "EXTRACTSCAN": "563", "SCANS": "563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-6930100000-bb79a16b2d7279ac4d71"}, "peaks": [[50.0965, 131.0], [59.012798, 483.0], [61.987301, 168.0], [65.448097, 116.0], [71.012703, 298.0], [72.846901, 119.0], [77.4589, 113.0], [86.9468, 112.0], [89.023201, 417.0], [101.023201, 243.0], [109.028503, 999.0], [113.023201, 278.0], [116.927498, 121.0], [119.0336, 206.0], [124.840698, 118.0], [125.035698, 111.0], [130.086395, 178.0], [130.6492, 115.0], [136.126007, 108.0], [137.061905, 116.0], [197.0448, 121.0], [204.663803, 132.0], [244.385605, 126.0], [271.165894, 729.0], [371.160004, 170.0], [430.923309, 135.0], [433.138214, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 324.2292 Da; putative annotation: N/A; putative formula: C19H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:12628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322103", "EXTRACTSCAN": "564", "SCANS": "564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9861000000-9bbb623692ef325b8e54"}, "peaks": [[50.8717, 32.0], [51.058601, 27.0], [52.3009, 25.0], [52.493401, 25.0], [54.6707, 27.0], [56.729401, 27.0], [58.233501, 28.0], [59.013199, 407.0], [69.152496, 30.0], [71.013298, 347.0], [85.028999, 45.0], [87.0084, 97.0], [87.751503, 30.0], [89.024101, 667.0], [89.026604, 18.0], [90.027496, 30.0], [91.914597, 70.0], [99.0084, 35.0], [101.0243, 286.0], [108.822701, 32.0], [109.601196, 34.0], [112.985703, 58.0], [113.0243, 267.0], [119.034897, 290.0], [119.4981, 36.0], [123.2649, 32.0], [125.0243, 49.0], [129.504501, 31.0], [143.034805, 63.0], [151.485504, 36.0], [159.029205, 32.0], [161.045502, 63.0], [171.102402, 113.0], [173.054398, 38.0], [179.055801, 181.0], [195.139206, 110.0], [207.158401, 34.0], [217.488098, 32.0], [238.768799, 30.0], [277.217285, 131.0], [295.227692, 999.0], [296.230896, 199.0], [341.10849, 229.0], [485.675903, 34.0], [640.075806, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 237.0271 Da; putative annotation: N/A; putative formula: C10H7NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322104", "EXTRACTSCAN": "565", "SCANS": "565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fu-9403000000-dcf06c5d26f8735215cf"}, "peaks": [[53.239101, 79.0], [59.014, 555.0], [59.525501, 74.0], [63.009701, 82.0], [71.014099, 520.0], [72.993103, 418.0], [74.024902, 243.0], [83.868103, 68.0], [89.024597, 566.0], [101.024696, 204.0], [113.024399, 96.0], [119.034897, 163.0], [143.036102, 92.0], [161.047195, 76.0], [179.050598, 601.0], [206.169296, 76.0], [341.063293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dioxotetrahydrofuran-3-yl)acetic acid (delta mass: 46.0422 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322105", "EXTRACTSCAN": "566", "SCANS": "566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdi-4900000000-664a55911078dc050f8c"}, "peaks": [[59.0131, 32.0], [69.033997, 706.0], [71.013298, 83.0], [85.029198, 23.0], [87.0448, 10.0], [113.024498, 564.0], [115.0037, 13.0], [157.014206, 999.0], [203.056, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RZM_BESC-448-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run670:scan:3774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322106", "EXTRACTSCAN": "567", "SCANS": "567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9500000000-2c36241c332a3c2fe0e3"}, "peaks": [[59.013199, 594.0], [65.891296, 64.0], [71.013298, 966.0], [72.992599, 168.0], [82.137299, 66.0], [85.028999, 172.0], [87.0084, 84.0], [89.0242, 999.0], [101.024399, 315.0], [103.768097, 66.0], [108.557404, 70.0], [113.0243, 169.0], [119.035004, 276.0], [121.029297, 218.0], [123.045303, 285.0], [136.710602, 73.0], [141.141205, 69.0], [143.035004, 83.0], [179.055695, 397.0], [225.126404, 72.0], [274.657715, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 195.9539 Da; putative annotation: N/A; putative formula: C2H4N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:1:scan:985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322107", "EXTRACTSCAN": "568", "SCANS": "568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9160000000-58bc19ed3048bd0d4642"}, "peaks": [[78.959503, 241.0], [78.963799, 14.0], [96.970497, 999.0], [138.980392, 55.0], [168.989395, 43.0], [199.000397, 54.0], [259.022491, 972.0], [356.998413, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 370.1626 Da; putative annotation: N/A; putative formula: C18H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322108", "EXTRACTSCAN": "569", "SCANS": "569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9611010000-fefe0bea76680662e792"}, "peaks": [[53.486198, 31.0], [54.1576, 33.0], [57.2589, 33.0], [59.012501, 999.0], [65.471497, 32.0], [71.012497, 462.0], [73.028198, 98.0], [76.3853, 36.0], [77.575996, 35.0], [83.012497, 82.0], [85.027901, 107.0], [87.007004, 50.0], [89.023102, 642.0], [91.797699, 182.0], [96.989998, 36.0], [100.723, 43.0], [101.023003, 682.0], [108.901604, 42.0], [111.759003, 41.0], [113.023102, 320.0], [113.762199, 36.0], [114.676903, 39.0], [119.033897, 312.0], [125.0233, 68.0], [128.034195, 64.0], [131.033798, 89.0], [137.022903, 48.0], [141.986603, 38.0], [161.044403, 160.0], [163.112, 55.0], [179.055405, 150.0], [207.1026, 146.0], [221.065903, 428.0], [369.155487, 84.0], [387.166901, 336.0], [549.218689, 342.0], [549.375122, 76.0], [564.192017, 55.0], [607.761108, 43.0], [669.96051, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ROSMARINIC ACID (delta mass: 162.0314 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322109", "EXTRACTSCAN": "570", "SCANS": "570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-8544d2cb4661ea23b0aa"}, "peaks": [[72.991699, 116.0], [109.028099, 27.0], [123.043701, 32.0], [133.028198, 55.0], [135.0439, 114.0], [161.0233, 999.0], [162.026596, 19.0], [179.033905, 131.0], [180.041107, 11.0], [197.044601, 229.0], [243.066101, 15.0], [254.0578, 42.0], [297.112915, 23.0], [298.048004, 36.0], [323.09201, 19.0], [341.102386, 25.0], [359.076996, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS307:Urine_19_Top10_posneg_neg:scan:2041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322110", "EXTRACTSCAN": "571", "SCANS": "571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-c79bce62d9fbd0de7bc3"}, "peaks": [[100.040298, 33.0], [100.040802, 33.0], [116.0494, 49.0], [116.050003, 92.0], [116.050598, 131.0], [116.051201, 115.0], [116.051804, 69.0], [116.052399, 28.0], [118.066002, 30.0], [118.066597, 33.0], [128.049606, 26.0], [128.050293, 43.0], [128.050995, 48.0], [128.051697, 32.0], [131.035507, 48.0], [131.036194, 163.0], [131.036896, 318.0], [131.037598, 474.0], [131.0383, 443.0], [131.039001, 278.0], [131.039703, 125.0], [131.040405, 34.0], [144.043198, 66.0], [144.044006, 210.0], [144.0448, 373.0], [144.045593, 505.0], [144.046494, 413.0], [144.047302, 247.0], [144.048096, 91.0], [146.045303, 26.0], [146.046097, 35.0], [146.046906, 27.0], [146.0578, 29.0], [146.058594, 103.0], [146.059494, 353.0], [146.060303, 679.0], [146.061096, 999.0], [146.061996, 917.0], [146.062805, 571.0], [146.063599, 252.0], [146.064499, 71.0], [172.0401, 37.0], [172.041107, 42.0], [172.042206, 29.0], [190.048294, 66.0], [190.049606, 136.0], [190.050797, 210.0], [190.052094, 206.0], [190.053299, 132.0], [190.054596, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 88.0154 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322111", "EXTRACTSCAN": "572", "SCANS": "572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9410000000-6393cf468fb6d576fc3b"}, "peaks": [[54.458099, 14.0], [57.033001, 65.0], [58.0047, 20.0], [59.012501, 616.0], [64.856796, 14.0], [66.953499, 14.0], [71.012398, 701.0], [72.991501, 60.0], [73.027901, 44.0], [75.003304, 20.0], [75.007301, 392.0], [81.9963, 15.0], [83.0121, 27.0], [85.028099, 592.0], [87.007401, 382.0], [89.017601, 33.0], [89.023003, 639.0], [91.038498, 30.0], [94.513603, 15.0], [95.012398, 129.0], [99.007202, 201.0], [101.022903, 89.0], [102.199097, 16.0], [103.001999, 57.0], [104.034103, 36.0], [105.036903, 21.0], [110.0709, 22.0], [111.007301, 26.0], [112.015404, 17.0], [113.015099, 21.0], [113.023003, 999.0], [115.001999, 38.0], [117.017998, 124.0], [119.033501, 72.0], [124.482101, 17.0], [129.017395, 48.0], [130.321594, 15.0], [131.033493, 53.0], [135.028397, 28.0], [147.249496, 14.0], [149.044006, 30.0], [154.061005, 16.0], [157.013596, 17.0], [175.023407, 33.0], [205.070099, 19.0], [207.049896, 58.0], [237.573502, 15.0], [249.060394, 87.0], [267.071686, 663.0], [267.115906, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 666.2207 Da; putative annotation: N/A; putative formula: C29H38N4O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_pool_1:scan:6099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322112", "EXTRACTSCAN": "573", "SCANS": "573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-b7de0ffecf2fc1fa1131"}, "peaks": [[75.007599, 76.0], [87.007599, 17.0], [99.007599, 20.0], [129.018204, 101.0], [159.029007, 31.0], [177.039597, 27.0], [195.005707, 12.0], [195.050095, 999.0], [196.053604, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 251.9425 Da; putative annotation: N/A; putative formula: C5H5N2O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_A:scan:2488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322113", "EXTRACTSCAN": "574", "SCANS": "574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0910000000-c0e2fe5b15efca64e277"}, "peaks": [[71.012398, 26.0], [71.409897, 12.0], [81.032997, 15.0], [99.0438, 12.0], [109.028198, 188.0], [119.015701, 17.0], [127.038803, 658.0], [128.042404, 14.0], [171.029099, 999.0], [172.032394, 25.0], [189.087402, 64.0], [211.069504, 275.0], [232.924606, 75.0], [423.135101, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 452.3145 Da; putative annotation: N/A; putative formula: C27H48OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_A:scan:2529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322114", "EXTRACTSCAN": "575", "SCANS": "575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-1453172f2418e4b8178d"}, "peaks": [[71.012398, 24.0], [72.004997, 13.0], [81.033203, 18.0], [99.043701, 16.0], [109.028198, 188.0], [127.038902, 674.0], [128.042206, 20.0], [171.029007, 999.0], [172.032501, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: biotin|5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (delta mass: 212.0717 Da; putative annotation: N/A; putative formula: C9H13N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_6_E:scan:2218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322115", "EXTRACTSCAN": "576", "SCANS": "576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-12336fcd9f8a765d0572"}, "peaks": [[61.987, 44.0], [74.0056, 11.0], [156.084198, 10.0], [165.1026, 13.0], [166.086502, 67.0], [175.042496, 15.0], [199.090607, 34.0], [200.074707, 138.0], [209.092896, 20.0], [243.080902, 999.0], [244.083801, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 260.0287 Da; putative annotation: N/A; putative formula: C11H9N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_Mix_marco_Phosp_Meta_Conc_220517_Neg-448:scan:4629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322116", "EXTRACTSCAN": "577", "SCANS": "577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9250000000-25a5c6c0e0dd36bbdd4d"}, "peaks": [[78.957497, 102.0], [96.968201, 999.0], [138.978806, 63.0], [168.989502, 90.0], [199.000198, 152.0], [223.000305, 23.0], [259.022003, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 144.0786 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:2615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322117", "EXTRACTSCAN": "578", "SCANS": "578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmi-4950000000-d85fbbdea6e12b46be32"}, "peaks": [[66.0336, 999.0], [80.049301, 43.0], [95.012703, 22.0], [96.9589, 13.0], [99.0438, 12.0], [106.028503, 20.0], [108.044296, 209.0], [110.023598, 865.0], [114.037003, 45.0], [122.059998, 17.0], [122.096298, 16.0], [124.0392, 50.0], [136.003098, 42.0], [136.039398, 236.0], [154.013901, 138.0], [154.050095, 620.0], [164.071304, 23.0], [166.085907, 28.0], [168.066299, 33.0], [176.070801, 30.0], [210.058701, 140.0], [210.077194, 126.0], [210.112701, 14.0], [254.066696, 822.0], [254.103104, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Phe (delta mass: 150.0482 Da; putative annotation: N/A; putative formula: C4H12N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:1510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322118", "EXTRACTSCAN": "579", "SCANS": "579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-b4f1f4b714765af422dc"}, "peaks": [[59.0144, 14.0], [91.055199, 29.0], [129.102493, 178.0], [130.087601, 33.0], [141.101303, 16.0], [147.043304, 51.0], [151.085007, 16.0], [154.087601, 22.0], [157.0345, 11.0], [163.088593, 17.0], [164.073502, 73.0], [182.082108, 24.0], [185.045105, 51.0], [193.044601, 24.0], [233.166306, 84.0], [277.071411, 22.0], [277.1297, 66.0], [277.155609, 999.0], [313.175507, 39.0], [427.182098, 36.0], [427.234314, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.1104 Da; putative annotation: N/A; putative formula: C13H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096848_n:scan:515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322119", "EXTRACTSCAN": "580", "SCANS": "580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9501000000-b9231d9e9cabe8986a5c"}, "peaks": [[52.307701, 100.0], [52.766399, 92.0], [58.304798, 123.0], [59.012299, 797.0], [66.611504, 111.0], [69.005302, 101.0], [71.012398, 657.0], [74.521599, 104.0], [89.022903, 999.0], [101.023201, 340.0], [113.022903, 196.0], [119.033501, 404.0], [126.508797, 122.0], [131.531006, 120.0], [136.8461, 111.0], [143.034805, 172.0], [179.055099, 201.0], [187.2854, 136.0], [190.878403, 119.0], [196.378006, 115.0], [204.266296, 133.0], [319.600891, 129.0], [338.500885, 116.0], [384.471802, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 542.2777 Da; putative annotation: N/A; putative formula: C25H42N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:2967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322120", "EXTRACTSCAN": "581", "SCANS": "581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9140000000-912a512c10059db9bdad"}, "peaks": [[79.953201, 13.0], [79.953903, 14.0], [79.954498, 43.0], [79.9552, 167.0], [79.955902, 474.0], [79.956596, 803.0], [79.957199, 999.0], [79.957901, 748.0], [79.958603, 427.0], [79.959297, 139.0], [79.959999, 42.0], [79.960602, 19.0], [79.961304, 14.0], [80.961998, 10.0], [80.9627, 39.0], [80.963402, 136.0], [80.964104, 264.0], [80.964798, 392.0], [80.9655, 363.0], [80.966202, 227.0], [80.966904, 101.0], [80.967598, 29.0], [80.9683, 11.0], [92.0495, 17.0], [92.0504, 24.0], [92.051201, 21.0], [92.052002, 13.0], [120.043503, 11.0], [120.0448, 18.0], [120.045998, 20.0], [120.047302, 14.0], [132.041504, 37.0], [132.042999, 91.0], [132.044403, 149.0], [132.045898, 169.0], [132.047302, 118.0], [132.048706, 63.0], [132.050201, 19.0], [211.986404, 15.0], [211.989304, 18.0], [211.992203, 59.0], [211.995193, 215.0], [211.998093, 448.0], [212.001007, 696.0], [212.003906, 697.0], [212.006897, 450.0], [212.009796, 219.0], [212.012695, 65.0], [212.015701, 23.0], [212.0186, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-U - 40.0 eV (delta mass: 357.1033 Da; putative annotation: N/A; putative formula: C11H15N7O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "538.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:4015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322121", "EXTRACTSCAN": "582", "SCANS": "582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-3f0ade17e54051de2e9e"}, "peaks": [[69.0075, 16.0], [69.008102, 39.0], [69.008598, 66.0], [69.009201, 77.0], [69.009697, 55.0], [69.0103, 30.0], [83.023399, 32.0], [83.024101, 58.0], [83.024902, 80.0], [83.025597, 68.0], [83.026299, 41.0], [83.027, 15.0], [96.0186, 27.0], [96.019501, 47.0], [96.020401, 60.0], [96.021301, 45.0], [96.022202, 25.0], [110.033897, 20.0], [110.035004, 35.0], [110.036102, 44.0], [110.037201, 33.0], [110.0383, 18.0], [122.022102, 19.0], [122.023399, 28.0], [122.024597, 26.0], [122.025902, 16.0], [138.026505, 38.0], [138.028, 110.0], [138.029495, 187.0], [138.031097, 238.0], [138.032593, 181.0], [138.034103, 104.0], [138.035706, 33.0], [166.010803, 15.0], [166.012802, 21.0], [166.014893, 17.0], [181.021805, 14.0], [181.024094, 23.0], [181.026398, 29.0], [181.028702, 86.0], [181.031006, 304.0], [181.033295, 635.0], [181.035706, 989.0], [181.037994, 999.0], [181.040298, 648.0], [181.042603, 316.0], [181.044907, 90.0], [181.047195, 29.0], [181.0495, 22.0], [181.051804, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 195.0577 Da; putative annotation: N/A; putative formula: C6H15NO2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:2894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322122", "EXTRACTSCAN": "583", "SCANS": "583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9130000000-0239ad38c5b6afdab00f"}, "peaks": [[79.953003, 13.0], [79.953697, 16.0], [79.954399, 37.0], [79.955101, 133.0], [79.955704, 418.0], [79.956398, 740.0], [79.9571, 999.0], [79.957802, 814.0], [79.958504, 485.0], [79.959099, 179.0], [79.959801, 50.0], [79.960503, 18.0], [79.961197, 15.0], [80.962601, 25.0], [80.963203, 91.0], [80.963898, 193.0], [80.9646, 303.0], [80.965302, 308.0], [80.966003, 201.0], [80.966698, 99.0], [80.9674, 29.0], [92.0494, 14.0], [92.050301, 21.0], [92.051102, 20.0], [92.051903, 12.0], [120.044502, 18.0], [120.0457, 20.0], [120.046997, 14.0], [131.035706, 12.0], [131.037094, 18.0], [131.038498, 18.0], [132.041306, 26.0], [132.042694, 71.0], [132.044205, 119.0], [132.045593, 145.0], [132.047104, 107.0], [132.048492, 60.0], [132.049896, 19.0], [211.985992, 12.0], [211.988907, 14.0], [211.991898, 42.0], [211.994797, 150.0], [211.997696, 327.0], [212.000595, 518.0], [212.003601, 544.0], [212.0065, 361.0], [212.009399, 183.0], [212.012299, 54.0], [212.015305, 17.0], [212.018204, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 345.1131 Da; putative annotation: N/A; putative formula: C8H19N5O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:2729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322123", "EXTRACTSCAN": "584", "SCANS": "584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9140000000-0ac3ba10e7afdae476d6"}, "peaks": [[79.953201, 18.0], [79.953903, 20.0], [79.954597, 55.0], [79.9552, 200.0], [79.955902, 510.0], [79.956596, 846.0], [79.957298, 999.0], [79.957901, 718.0], [79.958603, 395.0], [79.959297, 122.0], [79.959999, 35.0], [79.960701, 19.0], [80.9627, 40.0], [80.963402, 134.0], [80.964104, 249.0], [80.964798, 356.0], [80.9655, 312.0], [80.966202, 191.0], [80.966904, 79.0], [80.967598, 21.0], [92.049599, 20.0], [92.0504, 27.0], [92.051201, 22.0], [93.032997, 26.0], [93.033897, 43.0], [93.034698, 46.0], [93.035599, 31.0], [93.0364, 16.0], [120.0448, 20.0], [120.045998, 20.0], [131.037201, 16.0], [132.041504, 34.0], [132.042892, 82.0], [132.044403, 135.0], [132.045807, 152.0], [132.047195, 105.0], [132.048706, 56.0], [132.050095, 17.0], [194.044998, 18.0], [194.047607, 17.0], [211.992203, 54.0], [211.995102, 201.0], [211.998001, 416.0], [212.001007, 644.0], [212.003906, 639.0], [212.006805, 412.0], [212.009796, 200.0], [212.012695, 60.0], [212.015594, 22.0], [212.018494, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdesmethoxycurcumin (delta mass: 308.1003 Da; putative annotation: N/A; putative formula: C16H21O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_GE12_01_3051:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322124", "EXTRACTSCAN": "585", "SCANS": "585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n3-0903000000-697fdacab4237c673101"}, "peaks": [[119.049301, 660.0], [143.048904, 586.0], [145.027405, 58.0], [146.071106, 11.0], [151.780502, 18.0], [163.034103, 36.0], [187.039597, 999.0], [237.095596, 21.0], [307.098602, 788.0], [308.097992, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 15.4977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322125", "EXTRACTSCAN": "586", "SCANS": "586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9320000000-90459425c9787e86be00"}, "peaks": [[79.955902, 999.0], [80.955597, 10.0], [80.963699, 450.0], [81.951599, 49.0], [82.959602, 29.0], [92.049103, 53.0], [118.028397, 12.0], [120.044197, 15.0], [124.015503, 16.0], [131.036697, 14.0], [132.044205, 334.0], [133.047699, 36.0], [146.059906, 37.0], [148.051804, 15.0], [150.054794, 11.0], [153.055099, 15.0], [162.054993, 31.0], [212.001602, 311.0], [213.004898, 31.0], [213.996506, 15.0], [226.017197, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric Acid - 40.0 eV (delta mass: 166.0489 Da; putative annotation: N/A; putative formula: C6H6N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_61_Top10_posneg_neg:scan:2776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322126", "EXTRACTSCAN": "587", "SCANS": "587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-24404218ea066e04fb4b"}, "peaks": [[69.008598, 20.0], [69.008797, 38.0], [69.009102, 57.0], [69.009399, 56.0], [69.009598, 35.0], [69.009903, 15.0], [75.007797, 21.0], [75.008102, 53.0], [75.0084, 88.0], [75.008698, 106.0], [75.009003, 76.0], [75.0093, 41.0], [96.019402, 26.0], [96.019798, 54.0], [96.020302, 83.0], [96.020699, 82.0], [96.021202, 52.0], [96.021599, 24.0], [97.003899, 17.0], [97.004303, 23.0], [97.004799, 19.0], [124.013298, 39.0], [124.014, 120.0], [124.014603, 213.0], [124.015297, 288.0], [124.0159, 237.0], [124.016602, 141.0], [124.017303, 51.0], [142.025803, 15.0], [142.026596, 14.0], [165.037399, 28.0], [165.038406, 98.0], [165.039398, 187.0], [165.040405, 275.0], [165.041397, 250.0], [165.042404, 155.0], [165.043396, 67.0], [165.044403, 18.0], [167.015503, 19.0], [167.016495, 22.0], [167.017502, 64.0], [167.018494, 234.0], [167.019501, 550.0], [167.020599, 893.0], [167.021606, 999.0], [167.022598, 691.0], [167.023605, 366.0], [167.024704, 110.0], [167.025696, 33.0], [167.026703, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 142.1052 Da; putative annotation: N/A; putative formula: C3H10N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_86_Top10_posneg_neg:scan:1159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322127", "EXTRACTSCAN": "588", "SCANS": "588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-9800000000-da803a578c8eed001193"}, "peaks": [[57.034199, 92.0], [59.013302, 95.0], [71.013, 170.0], [71.013199, 323.0], [71.013496, 476.0], [71.013802, 438.0], [71.014099, 269.0], [71.014397, 113.0], [72.992401, 145.0], [72.992699, 239.0], [72.992996, 280.0], [72.993301, 198.0], [72.993599, 106.0], [75.008301, 133.0], [75.008598, 176.0], [75.008904, 139.0], [85.028603, 241.0], [85.028999, 508.0], [85.029297, 795.0], [85.029701, 823.0], [85.030098, 541.0], [85.030403, 267.0], [87.008499, 92.0], [87.008904, 112.0], [95.0131, 97.0], [95.013603, 165.0], [95.014, 207.0], [95.014397, 154.0], [99.008301, 166.0], [99.008698, 240.0], [99.009201, 216.0], [99.009697, 132.0], [103.003502, 102.0], [103.003998, 101.0], [113.023102, 302.0], [113.023598, 632.0], [113.0242, 985.0], [113.024803, 999.0], [113.025299, 649.0], [113.025902, 317.0], [141.089706, 105.0], [141.0905, 348.0], [141.091293, 637.0], [141.092102, 893.0], [141.092896, 765.0], [141.093704, 464.0], [141.094498, 187.0], [193.034607, 112.0], [193.035904, 132.0], [193.037094, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PyroGlu-Val (delta mass: 182.0895 Da; putative annotation: N/A; putative formula: C2H6N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:1270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322128", "EXTRACTSCAN": "589", "SCANS": "589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0980000000-2628dbfa4909623566d8"}, "peaks": [[82.0317, 29.0], [112.040901, 37.0], [116.071899, 31.0], [119.051498, 11.0], [127.087997, 93.0], [135.045807, 24.0], [154.074493, 18.0], [155.083801, 25.0], [155.119797, 18.0], [163.040207, 34.0], [181.050797, 88.0], [183.114197, 767.0], [226.376694, 26.0], [227.1035, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 226.1369 Da; putative annotation: N/A; putative formula: C9H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F10:scan:697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322129", "EXTRACTSCAN": "590", "SCANS": "590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9410000000-de5b8db81d8c1a698186"}, "peaks": [[50.686199, 69.0], [53.644299, 84.0], [59.0131, 646.0], [59.192101, 89.0], [59.5956, 90.0], [60.227299, 75.0], [61.9818, 80.0], [71.013298, 517.0], [83.049797, 142.0], [89.024002, 999.0], [100.290703, 93.0], [101.024101, 224.0], [113.024498, 186.0], [119.035004, 385.0], [124.437897, 97.0], [179.056396, 321.0], [187.8862, 94.0], [211.585693, 104.0], [212.352707, 117.0], [250.937698, 110.0], [278.184814, 117.0], [326.64859, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sildenafil (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDC_n_3_6_3:scan:1353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322130", "EXTRACTSCAN": "591", "SCANS": "591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0010900000-e72b3508fb3ac62f19a8"}, "peaks": [[244.095505, 35.0], [282.114288, 117.0], [285.099915, 149.0], [286.10791, 25.0], [288.086487, 10.0], [445.166809, 626.0], [473.196014, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 197.0626 Da; putative annotation: N/A; putative formula: C8H11N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF78_NEG:scan:3933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322131", "EXTRACTSCAN": "592", "SCANS": "592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-3e26f8f332994b1f52ec"}, "peaks": [[75.008202, 74.0], [76.011597, 30.0], [85.028999, 16.0], [87.008202, 37.0], [88.011597, 10.0], [99.008202, 69.0], [100.011497, 31.0], [129.0186, 204.0], [130.022003, 120.0], [159.029205, 13.0], [160.0327, 12.0], [177.039505, 18.0], [178.043106, 22.0], [195.050201, 999.0], [196.053497, 950.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 372.1213 Da; putative annotation: N/A; putative formula: C15H17N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_B6:scan:741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322132", "EXTRACTSCAN": "593", "SCANS": "593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ai9-9203000000-abf37a22b130d0b5ce87"}, "peaks": [[51.8064, 68.0], [59.0131, 976.0], [68.336502, 77.0], [69.298401, 66.0], [71.0131, 698.0], [74.741402, 80.0], [85.029198, 99.0], [89.023903, 999.0], [101.024002, 189.0], [102.3013, 72.0], [113.0243, 156.0], [119.035301, 116.0], [125.453903, 85.0], [153.056, 104.0], [160.274704, 78.0], [165.045898, 82.0], [220.074997, 119.0], [232.762405, 100.0], [235.098999, 90.0], [325.071899, 185.0], [326.079803, 98.0], [341.104004, 199.0], [355.755188, 84.0], [356.089386, 142.0], [356.128296, 173.0], [371.112488, 262.0], [371.152191, 189.0], [401.161285, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 344.1107 Da; putative annotation: N/A; putative formula: C15H20O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D5:scan:88", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322133", "EXTRACTSCAN": "594", "SCANS": "594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00a9-9630000000-46ab5175fa4ba60898f9"}, "peaks": [[58.250401, 98.0], [59.013302, 432.0], [71.013199, 589.0], [71.016899, 84.0], [79.858002, 115.0], [87.520302, 92.0], [89.0242, 999.0], [99.008904, 309.0], [101.0243, 236.0], [113.0252, 153.0], [125.024696, 631.0], [131.035599, 195.0], [157.454605, 114.0], [160.162796, 103.0], [162.296707, 110.0], [175.599197, 101.0], [179.056702, 234.0], [233.068207, 369.0], [293.089813, 472.0], [296.944092, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 158.0936 Da; putative annotation: N/A; putative formula: C8H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060124:scan:820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322134", "EXTRACTSCAN": "595", "SCANS": "595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-0900000000-482c4077e9b57b3995df"}, "peaks": [[85.029503, 109.0], [95.013702, 68.0], [98.948502, 12.0], [99.182198, 14.0], [99.870201, 13.0], [101.512199, 14.0], [103.003601, 34.0], [104.566002, 13.0], [106.502098, 13.0], [107.2146, 14.0], [111.302803, 14.0], [113.0243, 999.0], [128.034897, 16.0], [131.034698, 26.0], [131.187195, 13.0], [131.423798, 14.0], [131.444305, 16.0], [131.452896, 30.0], [131.466507, 78.0], [131.472504, 43.0], [131.477997, 28.0], [131.492798, 25.0], [131.500702, 26.0], [131.505707, 29.0], [131.518906, 18.0], [131.5578, 16.0], [139.076401, 17.0], [139.764603, 13.0], [140.706497, 12.0], [140.9841, 14.0], [156.935501, 13.0], [157.014297, 21.0], [157.0867, 448.0], [165.637497, 16.0], [175.024506, 821.0], [183.075607, 15.0], [189.216293, 16.0], [193.035004, 640.0], [198.684692, 20.0], [198.700104, 13.0], [206.261307, 12.0], [210.329803, 13.0], [218.896896, 13.0], [221.678604, 13.0], [227.063904, 19.0], [238.118393, 13.0], [252.124695, 37.0], [286.513885, 13.0], [292.781006, 13.0], [322.7146, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060148:scan:2208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322135", "EXTRACTSCAN": "596", "SCANS": "596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-dd871c0856b6c0182f9a"}, "peaks": [[85.029503, 105.0], [95.013802, 65.0], [103.003601, 25.0], [113.024399, 999.0], [131.034607, 15.0], [131.468506, 20.0], [131.473999, 11.0], [131.478302, 16.0], [131.482803, 26.0], [131.489594, 32.0], [131.494904, 17.0], [131.503403, 26.0], [131.509399, 23.0], [131.524094, 13.0], [157.013901, 16.0], [167.107498, 390.0], [175.024597, 871.0], [193.035202, 105.0], [325.200989, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 174.0889 Da; putative annotation: N/A; putative formula: C8H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060148:scan:912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322136", "EXTRACTSCAN": "597", "SCANS": "597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-0900000000-2d097a7ae235492375de"}, "peaks": [[85.029404, 73.0], [93.026199, 10.0], [95.013802, 49.0], [103.0037, 21.0], [111.081596, 29.0], [113.0243, 792.0], [131.411407, 10.0], [131.442307, 21.0], [131.450195, 16.0], [131.456406, 12.0], [131.466507, 42.0], [131.473907, 38.0], [131.483704, 21.0], [131.496307, 21.0], [131.504395, 18.0], [131.5103, 27.0], [131.519104, 12.0], [131.554901, 11.0], [157.013901, 11.0], [173.081604, 579.0], [175.013794, 11.0], [175.024506, 999.0], [193.034805, 58.0], [294.888885, 10.0], [304.996094, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:3205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322137", "EXTRACTSCAN": "598", "SCANS": "598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190200000-bcfe0b9192ca26be0b8e"}, "peaks": [[78.959099, 34.0], [140.0121, 26.0], [152.996201, 11.0], [196.038406, 111.0], [214.048904, 25.0], [283.264709, 999.0], [284.268005, 150.0], [480.310303, 296.0], [481.31369, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000339 Tryptophan (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_15NEG:scan:3464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322138", "EXTRACTSCAN": "599", "SCANS": "599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3790000000-82a22f9c43b06fb56e49"}, "peaks": [[50.484798, 34.0], [52.810902, 33.0], [58.875099, 38.0], [69.771896, 34.0], [72.959801, 37.0], [74.024498, 137.0], [75.475502, 30.0], [75.974297, 35.0], [79.425301, 38.0], [84.005203, 34.0], [86.6064, 37.0], [88.8564, 33.0], [93.591698, 34.0], [109.022202, 33.0], [111.380096, 35.0], [116.050598, 421.0], [117.410301, 34.0], [127.138702, 39.0], [130.066498, 38.0], [136.143295, 36.0], [142.066101, 147.0], [156.999603, 37.0], [159.093002, 121.0], [159.735703, 40.0], [173.474792, 89.0], [186.056107, 48.0], [196.746307, 40.0], [197.894104, 36.0], [203.002594, 42.0], [203.072403, 66.0], [203.082901, 999.0], [207.939606, 55.0], [225.065308, 241.0], [234.861298, 37.0], [257.137909, 40.0], [271.069885, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 303.143 Da; putative annotation: N/A; putative formula: C12H21N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322139", "EXTRACTSCAN": "600", "SCANS": "600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6090000000-07ba4fa396763edf37a4"}, "peaks": [[59.935699, 25.0], [63.727699, 22.0], [67.307404, 23.0], [79.955803, 311.0], [80.9636, 334.0], [91.7929, 53.0], [94.601601, 30.0], [132.044296, 88.0], [212.001694, 999.0], [266.40979, 32.0], [355.068604, 55.0], [370.212799, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 532.1225 Da; putative annotation: N/A; putative formula: C26H28O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-ACR12b:scan:5682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322140", "EXTRACTSCAN": "601", "SCANS": "601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a53-9870000000-9f95c85f9def71529b94"}, "peaks": [[55.0173, 11.0], [57.033001, 60.0], [59.012199, 18.0], [71.012001, 26.0], [75.007103, 11.0], [83.011902, 11.0], [84.020103, 27.0], [85.027802, 999.0], [87.007004, 15.0], [101.022797, 16.0], [103.002197, 20.0], [111.007401, 38.0], [129.017899, 122.0], [133.012695, 22.0], [147.028503, 144.0], [163.038696, 11.0], [173.008102, 41.0], [191.018707, 619.0], [193.049393, 18.0], [209.029404, 999.0], [223.045105, 32.0], [355.066803, 34.0], [385.078491, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 216.0193 Da; putative annotation: N/A; putative formula: C9H13PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-SA3-CC:scan:6186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322141", "EXTRACTSCAN": "602", "SCANS": "602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-68bc582b9c368281ac26"}, "peaks": [[72.991501, 23.0], [85.028, 186.0], [92.111198, 12.0], [96.958504, 52.0], [98.954399, 31.0], [99.007301, 15.0], [101.022697, 17.0], [111.007401, 999.0], [111.015503, 13.0], [129.017899, 82.0], [135.043793, 17.0], [137.138397, 10.0], [154.997696, 182.0], [173.008194, 302.0], [173.023697, 12.0], [261.010803, 32.0], [389.09491, 42.0], [389.165802, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 168.0518 Da; putative annotation: N/A; putative formula: C9H13O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D4_NEG:scan:3962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322142", "EXTRACTSCAN": "603", "SCANS": "603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-e7321106b937b9504dae"}, "peaks": [[81.045197, 16.0], [93.045197, 67.0], [108.055901, 12.0], [110.071602, 27.0], [127.0504, 32.0], [129.018402, 17.0], [136.050903, 31.0], [137.034805, 83.0], [145.061005, 72.0], [154.061295, 999.0], [173.473602, 16.0], [176.043198, 13.0], [195.049896, 52.0], [322.111694, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380726-01_C25H33NO6_(2'R,6'S,8a'S)-4,7'-Dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3,3',4',4a',5',6,6',7,7',8,8',8a'-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6'-yl acetate (delta mass: 443.2289 Da; putative annotation: N/A; putative formula: C18H38NO9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.452000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_GA5_01_8202:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322143", "EXTRACTSCAN": "604", "SCANS": "604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0001900000-c903093d45510633cc40"}, "peaks": [[176.034805, 17.0], [177.042999, 49.0], [209.031799, 14.0], [382.202515, 151.0], [400.213501, 45.0], [442.224091, 999.0], [443.227814, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epicatechin CollisionEnergy:205060 (delta mass: 580.157 Da; putative annotation: N/A; putative formula: C30H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:1662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322144", "EXTRACTSCAN": "605", "SCANS": "605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1970000000-5584fbe008de608bba95"}, "peaks": [[69.0345, 29.0], [81.034599, 46.0], [83.013901, 71.0], [93.034698, 41.0], [95.013901, 15.0], [95.050201, 66.0], [97.029404, 98.0], [108.021797, 43.0], [109.029503, 354.0], [117.034599, 11.0], [121.029701, 50.0], [122.0373, 61.0], [123.045197, 249.0], [125.024399, 167.0], [135.045303, 31.0], [137.024399, 134.0], [138.032196, 17.0], [139.039993, 54.0], [145.029602, 19.0], [146.037506, 21.0], [149.024307, 58.0], [150.032104, 17.0], [151.0401, 77.0], [159.045105, 48.0], [160.053101, 24.0], [161.024704, 13.0], [161.060699, 50.0], [162.032196, 18.0], [163.040298, 15.0], [164.011597, 31.0], [165.019699, 51.0], [167.034805, 14.0], [173.060806, 21.0], [175.040298, 18.0], [175.076706, 23.0], [179.034805, 63.0], [187.040497, 39.0], [188.047897, 34.0], [201.055603, 15.0], [202.063904, 20.0], [203.071701, 90.0], [205.050705, 81.0], [221.082397, 38.0], [227.071899, 20.0], [245.082001, 267.0], [289.071991, 999.0], [290.073914, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 180.217 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-ACR12e:scan:6084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322145", "EXTRACTSCAN": "606", "SCANS": "606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-ce0a867ce2a3022ccb4b"}, "peaks": [[72.991402, 47.0], [83.012199, 11.0], [85.027802, 210.0], [99.007004, 10.0], [101.022598, 13.0], [110.9991, 15.0], [111.007103, 999.0], [117.017998, 36.0], [129.017807, 79.0], [135.043304, 34.0], [154.997101, 202.0], [173.007706, 294.0], [179.0336, 31.0], [191.018402, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Gallocatechin (delta mass: 176.0684 Da; putative annotation: N/A; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_41LM_BESC-360-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run208:scan:1114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322146", "EXTRACTSCAN": "607", "SCANS": "607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0319000000-b036441c6c7e3724a021"}, "peaks": [[99.045197, 20.0], [125.024399, 117.0], [137.024506, 37.0], [139.0401, 28.0], [143.035004, 16.0], [165.019394, 47.0], [167.035004, 38.0], [175.061203, 115.0], [179.035004, 53.0], [202.078796, 41.0], [219.066299, 37.0], [221.045593, 21.0], [261.076904, 19.0], [305.066589, 999.0], [305.084686, 11.0], [305.098511, 11.0], [481.157288, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 155.0695 Da; putative annotation: N/A; putative formula: C6H9N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_62_EMR_04_62_JC_Hilic_neg-EMR_04_62_JC:scan:1910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322147", "EXTRACTSCAN": "608", "SCANS": "608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-6a316661327187a6c44c"}, "peaks": [[93.045197, 68.0], [108.056396, 13.0], [110.072197, 34.0], [132.029495, 16.0], [136.051102, 28.0], [137.034897, 79.0], [154.061996, 999.0], [309.168915, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 162.2198 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN12d:scan:5292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322148", "EXTRACTSCAN": "609", "SCANS": "609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7690000000-8fdb21021b844e3d7d9f"}, "peaks": [[55.0172, 11.0], [57.032902, 31.0], [59.0121, 24.0], [71.0121, 35.0], [72.991402, 13.0], [84.019897, 36.0], [85.027802, 612.0], [89.022697, 23.0], [92.191597, 11.0], [103.001999, 15.0], [111.007301, 44.0], [129.017899, 53.0], [133.012695, 58.0], [135.0439, 12.0], [147.028305, 52.0], [173.007797, 30.0], [179.0336, 13.0], [191.018494, 376.0], [191.036102, 16.0], [209.029205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM831851 Chloramphenicol|2,2-dichloro-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]acetamide (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:40_OS10_M_SAMPLE_Env_D4_Neg:scan:2262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322149", "EXTRACTSCAN": "610", "SCANS": "610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0924000000-5a255490f18ec6181da1"}, "peaks": [[78.033501, 27.0], [82.944702, 33.0], [84.007599, 13.0], [121.028198, 223.0], [122.0233, 31.0], [125.950699, 23.0], [126.934502, 48.0], [148.039307, 46.0], [150.0186, 17.0], [151.026306, 319.0], [152.034103, 727.0], [159.031799, 17.0], [166.013794, 16.0], [166.050003, 13.0], [176.034393, 167.0], [179.044998, 11.0], [194.045105, 208.0], [219.040207, 19.0], [237.051697, 22.0], [249.051407, 56.0], [257.033508, 356.0], [321.005005, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 179.0578 Da; putative annotation: N/A; putative formula: C9H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060080:scan:533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322150", "EXTRACTSCAN": "611", "SCANS": "611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-5b1c013c6eb3da25c8fc"}, "peaks": [[85.029503, 29.0], [95.013802, 21.0], [103.0037, 11.0], [113.024399, 345.0], [131.462494, 13.0], [131.472305, 12.0], [131.479004, 13.0], [131.484802, 19.0], [131.498795, 15.0], [134.061005, 52.0], [175.024597, 450.0], [178.050797, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 257.1025 Da; putative annotation: N/A; putative formula: C11H11N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322151", "EXTRACTSCAN": "612", "SCANS": "612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-3bf23a02309473ca7ee6"}, "peaks": [[75.008698, 49.0], [87.008499, 11.0], [99.008698, 22.0], [129.019394, 122.0], [159.029999, 18.0], [177.041, 25.0], [195.050507, 999.0], [196.054504, 39.0], [210.252899, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 383.1434 Da; putative annotation: N/A; putative formula: C17H26N3O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:010_QC:scan:1453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322152", "EXTRACTSCAN": "613", "SCANS": "613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-b1a318a31c08529d4f4c"}, "peaks": [[75.008797, 56.0], [87.008698, 18.0], [99.008797, 18.0], [129.019394, 128.0], [159.029999, 15.0], [177.040604, 27.0], [195.051102, 999.0], [211.716202, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 57.9584 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:013_QC:scan:1588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322153", "EXTRACTSCAN": "614", "SCANS": "614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-010c96c77bc6cfbf9ccd"}, "peaks": [[75.008698, 44.0], [87.008598, 16.0], [99.008904, 25.0], [129.019394, 118.0], [159.029999, 18.0], [177.040802, 24.0], [195.050507, 999.0], [196.054504, 66.0], [252.055206, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 358.1409 Da; putative annotation: N/A; putative formula: C12H26N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74RM_BESC-866-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run990:scan:1755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322154", "EXTRACTSCAN": "615", "SCANS": "615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5913000000-3f63b8912445bf551f0c"}, "peaks": [[58.005402, 49.0], [59.013199, 475.0], [66.504097, 46.0], [66.617401, 57.0], [71.013298, 714.0], [72.992699, 134.0], [85.029198, 167.0], [87.008202, 90.0], [89.0242, 898.0], [95.013397, 70.0], [101.0242, 278.0], [106.970001, 46.0], [108.021896, 90.0], [109.029099, 126.0], [113.024399, 163.0], [119.034897, 423.0], [123.009102, 63.0], [136.016602, 908.0], [143.035095, 82.0], [149.024307, 91.0], [150.032196, 137.0], [151.039993, 999.0], [151.051193, 93.0], [160.052902, 155.0], [161.045395, 68.0], [165.054703, 78.0], [175.039398, 49.0], [175.075806, 80.0], [179.055893, 287.0], [187.039795, 92.0], [188.048706, 90.0], [191.071793, 59.0], [205.087601, 46.0], [235.077698, 60.0], [243.066696, 57.0], [251.070297, 69.0], [263.071198, 135.0], [279.06601, 166.0], [293.082489, 81.0], [294.089905, 53.0], [309.07959, 70.0], [309.1138, 121.0], [318.705414, 48.0], [323.093811, 51.0], [324.100006, 59.0], [327.123688, 550.0], [339.123291, 613.0], [357.134186, 53.0], [376.065002, 59.0], [435.222198, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 342.1165 Da; putative annotation: N/A; putative formula: C15H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run945:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322155", "EXTRACTSCAN": "616", "SCANS": "616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-892b250c7f47eac5a202"}, "peaks": [[85.029503, 17.0], [87.008698, 29.0], [111.008797, 189.0], [129.019394, 22.0], [173.009201, 22.0], [191.019699, 999.0], [191.0354, 16.0], [191.056107, 40.0], [202.078796, 48.0], [202.095901, 11.0], [341.109192, 14.0], [487.167206, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 2',3'-cyclic monophosphate (delta mass: 67.9865 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_C1-C12_NEG:scan:2094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322156", "EXTRACTSCAN": "617", "SCANS": "617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0903000000-c06c5041fd2ede6b56a0"}, "peaks": [[78.958603, 86.0], [96.969704, 11.0], [134.038696, 30.0], [134.041199, 44.0], [134.046707, 999.0], [134.053802, 13.0], [135.044495, 14.0], [135.050903, 36.0], [173.523697, 17.0], [192.990097, 20.0], [328.014099, 11.0], [328.044312, 352.0], [329.047699, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 186.0893 Da; putative annotation: N/A; putative formula: C9H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060078:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322157", "EXTRACTSCAN": "618", "SCANS": "618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-0900000000-1a841372bab39e887f0c"}, "peaks": [[85.029602, 81.0], [95.014, 49.0], [103.003899, 19.0], [113.024498, 732.0], [129.019501, 11.0], [131.034897, 14.0], [131.422104, 10.0], [131.441101, 25.0], [131.451401, 27.0], [131.463593, 22.0], [131.466995, 24.0], [131.478104, 42.0], [131.482407, 45.0], [131.486206, 21.0], [131.495193, 16.0], [131.504593, 23.0], [131.513596, 13.0], [131.521103, 17.0], [131.533905, 16.0], [141.091995, 29.0], [157.014206, 21.0], [168.296906, 12.0], [175.024796, 999.0], [185.081894, 843.0], [185.117798, 19.0], [193.035294, 173.0], [207.4711, 10.0], [230.342697, 11.0], [243.132004, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 363.0582 Da; putative annotation: N/A; putative formula: C10H14N5O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:2722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322158", "EXTRACTSCAN": "619", "SCANS": "619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000200-4df4840726534d8a53e1"}, "peaks": [[211.000305, 16.0], [362.050995, 999.0], [442.014099, 17.0], [442.031311, 32.0], [725.109375, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3'-monophosphate (delta mass: 347.0755 Da; putative annotation: N/A; putative formula: C15H13N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD5-0803-NEG:scan:2126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322159", "EXTRACTSCAN": "620", "SCANS": "620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-c50b14fba110c8c66a0b"}, "peaks": [[211.006393, 15.0], [346.061707, 999.0], [347.059204, 17.0], [426.039703, 10.0], [693.134094, 100.0], [693.157776, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 496.2502 Da; putative annotation: N/A; putative formula: C29H33N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322160", "EXTRACTSCAN": "621", "SCANS": "621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9311000200-eeada976a7f5e360395d"}, "peaks": [[51.705601, 155.0], [58.768299, 159.0], [59.012901, 769.0], [68.693802, 138.0], [71.013, 507.0], [86.857101, 142.0], [87.407501, 171.0], [89.024101, 729.0], [90.781601, 179.0], [99.9338, 208.0], [101.024101, 485.0], [108.163597, 170.0], [113.0243, 265.0], [119.035004, 350.0], [206.672607, 185.0], [221.066895, 340.0], [323.096985, 213.0], [375.084686, 214.0], [390.110291, 161.0], [402.263885, 206.0], [777.336975, 999.0], [812.333984, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Octanedioic acid CollisionEnergy:205060 (delta mass: 74.0366 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Contacto:scan:2509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322161", "EXTRACTSCAN": "622", "SCANS": "622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-0405ee8eb853bd2239cc"}, "peaks": [[54.597198, 11.0], [57.033798, 71.0], [57.131802, 12.0], [57.2542, 10.0], [66.8582, 10.0], [71.013397, 13.0], [75.008301, 14.0], [83.050102, 153.0], [109.065102, 61.0], [111.081299, 999.0], [122.958702, 25.0], [129.091507, 71.0], [142.065598, 20.0], [150.954102, 26.0], [159.635895, 14.0], [171.101807, 12.0], [173.081299, 383.0], [247.117798, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 308.0719 Da; putative annotation: N/A; putative formula: C15H16O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322162", "EXTRACTSCAN": "623", "SCANS": "623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9303262000-f1de473c14a765f0c988"}, "peaks": [[59.014099, 999.0], [59.017899, 48.0], [64.124702, 36.0], [71.014198, 413.0], [73.0299, 26.0], [75.582901, 26.0], [83.014297, 41.0], [85.029999, 65.0], [89.024803, 537.0], [89.031303, 49.0], [101.024803, 403.0], [113.025002, 189.0], [118.592102, 30.0], [119.0355, 205.0], [120.3321, 24.0], [125.874496, 54.0], [307.064789, 204.0], [323.059387, 32.0], [324.304993, 29.0], [325.072815, 136.0], [337.07431, 67.0], [349.072205, 29.0], [369.012512, 56.0], [382.474792, 25.0], [397.006287, 173.0], [398.015198, 39.0], [413.000305, 67.0], [437.048004, 60.0], [437.512787, 24.0], [440.997101, 66.0], [455.057495, 104.0], [473.017609, 117.0], [474.032104, 77.0], [488.095795, 33.0], [515.085815, 41.0], [532.089722, 77.0], [544.0755, 41.0], [545.097412, 33.0], [546.099304, 55.0], [547.106812, 333.0], [548.115173, 35.0], [549.116516, 74.0], [575.125122, 34.0], [576.107178, 138.0], [577.117371, 737.0], [609.116516, 27.0], [613.095093, 377.0], [649.184875, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 738.4159 Da; putative annotation: N/A; putative formula: C45H59N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1095.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:6263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322163", "EXTRACTSCAN": "624", "SCANS": "624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0009000100-5f0da3211421e79c074b"}, "peaks": [[81.934502, 15.0], [179.108704, 46.0], [245.155594, 35.0], [271.135712, 26.0], [289.145813, 36.0], [295.209106, 14.0], [311.2034, 52.0], [313.218689, 107.0], [339.197815, 302.0], [357.208496, 999.0], [375.220001, 22.0], [737.406677, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 230.0553 Da; putative annotation: N/A; putative formula: C17H10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-1_neg:scan:2948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322164", "EXTRACTSCAN": "625", "SCANS": "625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0690000000-c53ea177b7a132cc6ab3"}, "peaks": [[92.0504, 23.0], [100.0411, 108.0], [116.051399, 177.0], [142.067093, 93.0], [156.070496, 25.0], [156.083603, 15.0], [168.082596, 16.0], [183.091904, 45.0], [185.108505, 254.0], [228.365707, 11.0], [229.098206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PyroGlu-Val (delta mass: 228.0747 Da; putative annotation: N/A; putative formula: C9H12N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:1321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322165", "EXTRACTSCAN": "626", "SCANS": "626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-a7d7b2194199a159b470"}, "peaks": [[82.030899, 10.0], [112.041397, 15.0], [116.071899, 11.0], [127.087303, 32.0], [155.113495, 13.0], [183.112793, 319.0], [226.382599, 12.0], [227.103394, 999.0], [293.149292, 26.0], [365.165802, 35.0], [455.178589, 36.0], [455.258301, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 534.637 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.667000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-SA3-CC:scan:5203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322166", "EXTRACTSCAN": "627", "SCANS": "627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1290000000-35649dfb259b549ca191"}, "peaks": [[57.033001, 11.0], [85.027901, 211.0], [129.018005, 23.0], [133.013107, 16.0], [147.028702, 19.0], [191.018906, 205.0], [209.029694, 999.0], [210.032898, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 278.1019 Da; putative annotation: N/A; putative formula: C12H14N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL58:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322167", "EXTRACTSCAN": "628", "SCANS": "628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0980000000-a28d5ddc5162a86211d7"}, "peaks": [[122.035301, 13.0], [123.033699, 43.0], [130.089005, 30.0], [136.113403, 21.0], [149.045593, 25.0], [168.104507, 58.0], [191.518997, 25.0], [192.102707, 999.0], [209.131104, 17.0], [210.017807, 52.0], [210.113693, 888.0], [227.140305, 45.0], [254.102005, 90.0], [289.059814, 20.0], [488.241394, 39.0], [488.261505, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-methionine (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3E:scan:408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322168", "EXTRACTSCAN": "629", "SCANS": "629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-5360e27d3bd59b8cf644"}, "peaks": [[61.513302, 21.0], [66.7192, 25.0], [73.6642, 22.0], [81.524803, 25.0], [84.045097, 153.0], [85.457603, 22.0], [98.0606, 87.0], [98.064102, 20.0], [112.039902, 67.0], [123.901001, 29.0], [125.899399, 64.0], [127.896797, 27.0], [129.032394, 27.0], [134.737198, 22.0], [142.050598, 385.0], [142.912292, 25.0], [148.037399, 41.0], [148.043503, 468.0], [152.297394, 26.0], [173.458603, 204.0], [179.785095, 21.0], [179.972794, 20.0], [190.054001, 999.0], [190.063904, 49.0], [211.806, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3,5-Trichlorophenol (delta mass: 125.9932 Da; putative annotation: N/A; putative formula: C9H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.911000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:8041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322169", "EXTRACTSCAN": "630", "SCANS": "630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0900000000-e94aa41e6df9cb38367c"}, "peaks": [[118.966599, 15.0], [122.964104, 18.0], [132.961807, 38.0], [158.941101, 900.0], [194.917801, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 297.9963 Da; putative annotation: N/A; putative formula: C11H6O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4H:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322170", "EXTRACTSCAN": "631", "SCANS": "631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1490000000-fb8d8219d387bce67c20"}, "peaks": [[50.470699, 18.0], [77.511398, 17.0], [82.840302, 16.0], [90.413597, 17.0], [96.9599, 119.0], [97.804901, 18.0], [99.329002, 19.0], [124.972, 19.0], [138.970093, 154.0], [168.980499, 40.0], [173.462402, 59.0], [198.991501, 573.0], [199.995193, 203.0], [200.600906, 17.0], [258.028687, 999.0], [258.041107, 14.0], [258.044495, 30.0], [259.032104, 832.0], [260.354797, 17.0], [270.800903, 17.0], [304.617493, 18.0], [313.911285, 17.0], [323.632294, 18.0], [349.015411, 17.0], [556.023987, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 46.0687 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322171", "EXTRACTSCAN": "632", "SCANS": "632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-5910000000-bd61e2f1262199cf5b82"}, "peaks": [[55.018101, 38.0], [57.033901, 45.0], [59.013199, 665.0], [69.033997, 52.0], [71.013298, 527.0], [72.992599, 38.0], [74.0242, 170.0], [81.034401, 49.0], [83.013496, 51.0], [83.049896, 83.0], [85.029099, 68.0], [87.008598, 47.0], [89.024101, 643.0], [95.014, 43.0], [99.0457, 32.0], [101.021797, 336.0], [111.011002, 32.0], [112.068001, 37.0], [113.015602, 181.0], [114.044403, 34.0], [116.0597, 999.0], [117.063202, 39.0], [119.019501, 239.0], [126.041397, 40.0], [131.020401, 35.0], [141.052505, 40.0], [142.037506, 164.0], [143.021393, 50.0], [150.079407, 32.0], [152.095306, 75.0], [155.069199, 876.0], [156.073593, 44.0], [156.127197, 39.0], [171.139008, 34.0], [179.045197, 152.0], [180.0923, 64.0], [182.109894, 37.0], [195.105301, 72.0], [197.084503, 435.0], [209.159103, 80.0], [211.138504, 47.0], [215.133698, 88.0], [221.087708, 39.0], [241.114899, 33.0], [253.154205, 71.0], [255.132004, 171.0], [295.166687, 53.0], [297.144897, 79.0], [313.107697, 43.0], [341.107605, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 38.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322172", "EXTRACTSCAN": "633", "SCANS": "633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9301000000-7f6a4ae5baa865b6acd6"}, "peaks": [[57.505299, 72.0], [58.005501, 106.0], [59.013199, 999.0], [60.016701, 89.0], [60.966999, 92.0], [61.141701, 86.0], [67.100998, 69.0], [71.013298, 713.0], [71.634399, 91.0], [73.4869, 105.0], [76.759598, 93.0], [87.645203, 78.0], [89.024101, 770.0], [92.038498, 159.0], [92.044296, 234.0], [101.021797, 358.0], [105.076698, 83.0], [113.015999, 216.0], [119.019897, 271.0], [161.033295, 106.0], [179.0457, 345.0], [181.098999, 95.0], [216.985596, 95.0], [227.893799, 94.0], [304.019196, 90.0], [341.109589, 243.0], [352.739502, 104.0], [356.848389, 93.0], [368.824799, 111.0], [379.082306, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:fumigatus+Cu_deltadmaW_neg:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322173", "EXTRACTSCAN": "634", "SCANS": "634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wt9-3910000000-65ddc5d8bee71767388a"}, "peaks": [[52.1856, 52.0], [54.779499, 65.0], [59.042702, 56.0], [61.9869, 166.0], [71.434898, 58.0], [71.763298, 65.0], [72.991699, 75.0], [82.028297, 185.0], [92.021301, 162.0], [95.012497, 85.0], [97.028, 162.0], [99.0075, 111.0], [110.023201, 66.0], [123.0439, 444.0], [124.0392, 483.0], [132.343094, 67.0], [133.234604, 71.0], [140.041794, 65.0], [150.054901, 999.0], [168.065308, 568.0], [194.016907, 235.0], [212.027405, 254.0], [212.059799, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 402.1553 Da; putative annotation: N/A; putative formula: C20H18N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "614.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322174", "EXTRACTSCAN": "635", "SCANS": "635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-8190000000-619bfd3581e117e7eec1"}, "peaks": [[71.0131, 12.0], [78.958298, 11.0], [79.956802, 598.0], [80.9646, 329.0], [92.050102, 11.0], [92.0812, 28.0], [96.959702, 28.0], [113.0243, 22.0], [123.045097, 12.0], [132.045502, 143.0], [163.039993, 11.0], [212.002304, 999.0], [213.005005, 85.0], [213.997696, 21.0], [223.061005, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 217.1204 Da; putative annotation: N/A; putative formula: C12H15N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-rhizo-S1_Run695:scan:3543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322175", "EXTRACTSCAN": "636", "SCANS": "636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-1960000000-4f2aaf512ee657c18741"}, "peaks": [[59.013199, 19.0], [71.013298, 30.0], [73.029099, 12.0], [75.012398, 39.0], [77.028099, 22.0], [85.029297, 11.0], [89.024002, 35.0], [101.024399, 56.0], [119.035103, 14.0], [125.074402, 99.0], [153.096802, 25.0], [163.061295, 23.0], [171.120407, 52.0], [181.071701, 999.0], [182.074707, 10.0], [216.113403, 906.0], [398.191589, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 42.0111 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "152.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_I_MSMS:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322176", "EXTRACTSCAN": "637", "SCANS": "637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-5900000000-364545bfa990000ddfae"}, "peaks": [[66.034401, 48.0], [82.029503, 659.0], [84.008797, 15.0], [96.045403, 14.0], [98.024597, 54.0], [106.030098, 26.0], [108.045898, 10.0], [109.017303, 25.0], [110.0252, 999.0], [124.040901, 51.0], [126.020203, 85.0], [152.035904, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 112.9958 Da; putative annotation: N/A; putative formula: C4H5NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322177", "EXTRACTSCAN": "638", "SCANS": "638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-e9509527a2ac503b41f5"}, "peaks": [[59.013199, 24.0], [71.013199, 10.0], [75.008202, 145.0], [78.958603, 14.0], [88.0401, 11.0], [89.024002, 49.0], [96.969398, 59.0], [101.0242, 18.0], [117.019302, 22.0], [119.035004, 19.0], [135.029907, 999.0], [136.033203, 115.0], [137.033997, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Pro (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:11_b3t1_blank:scan:919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322178", "EXTRACTSCAN": "639", "SCANS": "639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0490000000-8ddcd7b56e9c28c5ccab"}, "peaks": [[74.493103, 11.0], [79.463097, 11.0], [82.065201, 53.0], [84.080803, 17.0], [96.044998, 16.0], [112.075897, 36.0], [114.055099, 391.0], [116.411697, 11.0], [130.086395, 27.0], [183.149902, 27.0], [227.139893, 999.0], [231.189301, 19.0], [258.634705, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 204.0392 Da; putative annotation: N/A; putative formula: C7H12N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322179", "EXTRACTSCAN": "640", "SCANS": "640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7190000000-d416fe796aecf6c22099"}, "peaks": [[53.959099, 30.0], [54.324001, 24.0], [61.7486, 29.0], [62.902199, 28.0], [67.304604, 35.0], [79.955803, 397.0], [80.963799, 291.0], [86.185799, 30.0], [104.503502, 38.0], [132.044006, 87.0], [212.001694, 999.0], [331.229095, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid (delta mass: 57.9581 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Acetyl_CoA_NAD_mix-444:scan:673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322180", "EXTRACTSCAN": "641", "SCANS": "641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5090000000-feaec10335c2346565db"}, "peaks": [[67.239403, 29.0], [67.243401, 66.0], [79.955902, 454.0], [80.963799, 11.0], [97.269897, 13.0], [106.9795, 50.0], [193.065308, 11.0], [237.090897, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,8-Dihydroxy-3-methylisocoumarin (delta mass: 79.9566 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322181", "EXTRACTSCAN": "642", "SCANS": "642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-276267eaf786d04a330c"}, "peaks": [[65.006599, 24.0], [81.037498, 62.0], [91.056099, 12.0], [105.035202, 14.0], [119.050499, 19.0], [123.045197, 59.0], [147.0439, 99.0], [149.023697, 224.0], [150.031006, 20.0], [176.010605, 28.0], [176.104904, 16.0], [191.034607, 999.0], [192.036697, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine Monophosphate (delta mass: 347.0633 Da; putative annotation: N/A; putative formula: C10H14N5O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_01:scan:7044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322182", "EXTRACTSCAN": "643", "SCANS": "643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4009000000-7f10ce9bf4e95f56f4d1"}, "peaks": [[78.958, 424.0], [96.968597, 119.0], [134.046204, 18.0], [150.979294, 15.0], [211.0009, 47.0], [346.055695, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 5'-monophosphate (delta mass: 307.0902 Da; putative annotation: N/A; putative formula: C11H17NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_16:scan:7109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322183", "EXTRACTSCAN": "644", "SCANS": "644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4009000000-4403071a383350af982f"}, "peaks": [[78.958, 352.0], [96.968597, 150.0], [138.979202, 16.0], [181.061203, 11.0], [211.000702, 33.0], [279.038391, 30.0], [322.044403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 224.1042 Da; putative annotation: N/A; putative formula: C6H17N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322184", "EXTRACTSCAN": "645", "SCANS": "645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9730000000-9ba515ec86a2a7318991"}, "peaks": [[59.012402, 665.0], [60.300598, 40.0], [61.986801, 163.0], [65.444298, 47.0], [69.1054, 43.0], [71.012398, 398.0], [72.9916, 210.0], [73.028198, 55.0], [85.028099, 104.0], [87.007202, 196.0], [88.986504, 73.0], [89.023003, 849.0], [91.801804, 119.0], [99.043503, 64.0], [101.022797, 275.0], [109.028099, 49.0], [112.384201, 53.0], [113.023003, 317.0], [119.033798, 246.0], [121.517403, 50.0], [135.044495, 280.0], [135.116501, 62.0], [146.937805, 51.0], [161.023499, 67.0], [161.044601, 97.0], [161.095795, 88.0], [179.034607, 92.0], [179.054092, 60.0], [179.069595, 54.0], [179.106705, 562.0], [195.065399, 74.0], [207.065903, 112.0], [223.097, 999.0], [230.0961, 57.0], [265.108002, 92.0], [408.745209, 53.0], [409.158386, 60.0], [409.679108, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 250.1202 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322185", "EXTRACTSCAN": "646", "SCANS": "646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9830000000-5015bab1209a5a297d49"}, "peaks": [[59.009399, 43.0], [59.012402, 849.0], [64.140701, 36.0], [71.008499, 47.0], [71.012398, 652.0], [72.991798, 89.0], [83.012604, 63.0], [85.027901, 119.0], [87.007004, 42.0], [89.022903, 999.0], [95.011803, 81.0], [95.048599, 38.0], [96.958603, 70.0], [96.968002, 51.0], [97.028099, 34.0], [99.043701, 152.0], [101.023003, 431.0], [109.028, 44.0], [113.023003, 455.0], [117.07, 36.0], [117.2416, 36.0], [119.033501, 319.0], [121.028099, 50.0], [123.042397, 35.0], [131.0336, 45.0], [135.043594, 217.0], [143.033798, 39.0], [147.043701, 45.0], [159.043503, 38.0], [161.023193, 109.0], [161.045502, 36.0], [161.132401, 193.0], [173.132401, 34.0], [179.033798, 60.0], [179.054794, 73.0], [181.736801, 46.0], [185.132401, 267.0], [187.111801, 368.0], [196.514297, 35.0], [197.0448, 38.0], [203.143204, 45.0], [205.122498, 371.0], [229.122604, 260.0], [231.1035, 42.0], [249.1129, 230.0], [273.113586, 69.0], [283.133606, 53.0], [291.123199, 72.0], [346.07959, 38.0], [512.213013, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 288.063 Da; putative annotation: N/A; putative formula: C10H17N4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322186", "EXTRACTSCAN": "647", "SCANS": "647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-c5087542b2380c150f22"}, "peaks": [[109.028, 13.0], [121.028, 11.0], [133.028107, 32.0], [134.035904, 31.0], [135.043793, 43.0], [137.023193, 59.0], [139.0383, 16.0], [161.023193, 106.0], [178.026093, 19.0], [179.034195, 29.0], [187.038895, 11.0], [193.049698, 999.0], [194.053207, 11.0], [215.033707, 34.0], [216.042007, 123.0], [289.071411, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 123.0924 Da; putative annotation: N/A; putative formula: C5H9N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_7RM_BESC-133-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run719:scan:3911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322187", "EXTRACTSCAN": "648", "SCANS": "648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-61b08c80372acf77920b"}, "peaks": [[59.013302, 34.0], [71.013397, 27.0], [73.029503, 11.0], [85.029099, 14.0], [89.024101, 48.0], [101.024597, 63.0], [119.0355, 12.0], [122.085602, 491.0], [141.016907, 66.0], [163.060898, 19.0], [181.071793, 999.0], [183.7276, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 298.2513 Da; putative annotation: N/A; putative formula: C18H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B1:scan:1889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322188", "EXTRACTSCAN": "649", "SCANS": "649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9221000000-75c5f8044159d9437c57"}, "peaks": [[59.013199, 639.0], [63.297298, 102.0], [71.013298, 502.0], [89.0242, 999.0], [94.672501, 146.0], [101.0242, 214.0], [103.0466, 138.0], [113.024597, 186.0], [118.991798, 126.0], [138.055893, 121.0], [277.251404, 112.0], [297.243286, 562.0], [305.671906, 112.0], [351.813995, 126.0], [389.101501, 141.0], [464.98761, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 262.2294 Da; putative annotation: N/A; putative formula: C18H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:6217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322189", "EXTRACTSCAN": "650", "SCANS": "650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06fu-9221000000-d1dd279bf6cb0cba29f7"}, "peaks": [[59.012402, 740.0], [69.560898, 447.0], [69.564903, 999.0], [71.012299, 691.0], [73.027901, 482.0], [83.0121, 310.0], [85.708, 217.0], [87.007301, 283.0], [89.022903, 446.0], [96.778702, 496.0], [101.023102, 379.0], [111.293701, 212.0], [113.022598, 322.0], [119.033203, 205.0], [161.442307, 195.0], [279.232697, 894.0], [293.247406, 412.0], [341.108185, 642.0], [439.802612, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 137.0851 Da; putative annotation: N/A; putative formula: C8H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E6_509:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322190", "EXTRACTSCAN": "651", "SCANS": "651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6409000000-d0a600f93d8c0fffc57e"}, "peaks": [[59.0103, 19.0], [59.0131, 313.0], [71.013298, 147.0], [85.029198, 31.0], [89.024101, 226.0], [99.008904, 10.0], [101.0242, 104.0], [113.0243, 67.0], [119.034897, 131.0], [131.034607, 13.0], [143.034805, 14.0], [161.046097, 26.0], [179.056396, 107.0], [341.109009, 999.0], [361.118286, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Aspartic acid (delta mass: 84.9762 Da; putative annotation: N/A; putative formula: CH-1N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A2_Hilic_neg:scan:5092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322191", "EXTRACTSCAN": "652", "SCANS": "652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-7900000000-730efeb455eb61366870"}, "peaks": [[61.988098, 154.0], [70.0298, 10.0], [71.013603, 69.0], [72.009499, 21.0], [88.040199, 972.0], [114.018799, 80.0], [115.003502, 348.0], [132.0298, 999.0], [173.013306, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 298.1571 Da; putative annotation: N/A; putative formula: C19H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097148_n:scan:1114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322192", "EXTRACTSCAN": "653", "SCANS": "653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9412001000-033451e22effe19fb91b"}, "peaks": [[59.012402, 999.0], [71.009003, 69.0], [71.012299, 625.0], [85.027802, 113.0], [89.022797, 453.0], [90.723396, 93.0], [101.022797, 509.0], [113.022797, 379.0], [119.0336, 202.0], [161.046097, 103.0], [223.443405, 93.0], [237.770294, 102.0], [262.855286, 86.0], [264.13501, 110.0], [312.677399, 90.0], [315.161499, 624.0], [477.212708, 189.0], [639.268005, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 134.0578 Da; putative annotation: Arabitol; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:4590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322193", "EXTRACTSCAN": "654", "SCANS": "654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9601000000-0133f4a42548349ce2af"}, "peaks": [[51.733398, 36.0], [55.601101, 36.0], [57.033699, 41.0], [58.005402, 58.0], [59.013199, 594.0], [71.013298, 865.0], [72.992599, 180.0], [85.029297, 201.0], [89.0242, 999.0], [95.014, 48.0], [96.516296, 46.0], [101.024399, 344.0], [107.050201, 47.0], [113.024597, 191.0], [119.034698, 419.0], [128.867798, 44.0], [143.034805, 60.0], [151.060806, 253.0], [161.045593, 130.0], [175.250397, 43.0], [179.056305, 552.0], [278.042206, 54.0], [313.113708, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322194", "EXTRACTSCAN": "655", "SCANS": "655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-01fa764958d73fe6031e"}, "peaks": [[59.013599, 98.0], [71.013702, 68.0], [72.992996, 189.0], [73.029404, 35.0], [85.029404, 53.0], [89.0243, 135.0], [95.013496, 14.0], [96.959801, 28.0], [101.0243, 74.0], [103.003601, 172.0], [113.024399, 289.0], [129.019302, 35.0], [131.034897, 116.0], [133.014206, 42.0], [149.045303, 10.0], [157.014099, 40.0], [163.024796, 25.0], [175.024994, 50.0], [193.035294, 999.0], [261.029114, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:4445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322195", "EXTRACTSCAN": "656", "SCANS": "656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-6a1de9746d3d758c254a"}, "peaks": [[53.3894, 15.0], [74.866203, 15.0], [75.008499, 22.0], [83.5438, 15.0], [92.050598, 24.0], [92.065804, 17.0], [100.040398, 142.0], [110.065399, 17.0], [116.050598, 161.0], [116.556, 18.0], [142.065994, 45.0], [148.527695, 19.0], [185.108307, 129.0], [229.078201, 19.0], [229.098206, 999.0], [251.080795, 48.0], [297.095093, 119.0], [297.135315, 150.0], [297.243988, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 85.0141 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_PlasmaSRM1950:scan:3289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322196", "EXTRACTSCAN": "657", "SCANS": "657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-142acd590768974acf41"}, "peaks": [[53.706402, 31.0], [72.008904, 44.0], [74.798599, 29.0], [87.316399, 29.0], [93.709801, 36.0], [116.191902, 29.0], [119.198303, 38.0], [144.044998, 100.0], [146.061096, 286.0], [172.039703, 50.0], [190.050903, 999.0], [190.0672, 73.0], [207.077499, 85.0], [258.039093, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 257.1028 Da; putative annotation: N/A; putative formula: C11H11N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322197", "EXTRACTSCAN": "658", "SCANS": "658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-fbb6653e58187bba3b53"}, "peaks": [[59.013599, 68.0], [71.013702, 46.0], [72.992996, 122.0], [73.029503, 25.0], [85.029297, 35.0], [89.024399, 80.0], [101.0243, 46.0], [103.0037, 102.0], [113.024399, 180.0], [129.019104, 20.0], [131.035004, 89.0], [133.014008, 25.0], [157.014099, 35.0], [163.024704, 24.0], [175.024597, 46.0], [193.035294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 258.0469 Da; putative annotation: N/A; putative formula: C21H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322198", "EXTRACTSCAN": "659", "SCANS": "659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-674135a97bb37ae75598"}, "peaks": [[59.013599, 87.0], [71.013702, 51.0], [72.992996, 176.0], [73.029404, 27.0], [85.029503, 36.0], [89.024399, 120.0], [101.024399, 62.0], [101.035301, 13.0], [103.0037, 147.0], [113.024399, 206.0], [113.036003, 12.0], [129.019302, 29.0], [131.035004, 103.0], [133.014099, 37.0], [149.045593, 15.0], [157.013794, 27.0], [163.024796, 20.0], [175.024994, 48.0], [192.051102, 14.0], [193.035294, 999.0], [235.057297, 96.0], [451.081085, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 79.9564 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_12:scan:832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322199", "EXTRACTSCAN": "660", "SCANS": "660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-fb4f28099afcfd06acb3"}, "peaks": [[79.9562, 19.0], [96.959, 58.0], [134.036301, 77.0], [149.059692, 113.0], [178.026199, 165.0], [193.001999, 11.0], [193.005203, 12.0], [193.049698, 999.0], [194.053207, 63.0], [229.016205, 10.0], [273.006897, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 218.0692 Da; putative annotation: N/A; putative formula: C11H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-ACR12c:scan:6324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322200", "EXTRACTSCAN": "661", "SCANS": "661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0706-1942000000-307d2382ea662da07105"}, "peaks": [[58.028198, 42.0], [74.023102, 157.0], [86.023003, 82.0], [87.054802, 29.0], [90.000198, 17.0], [92.189697, 12.0], [96.958397, 16.0], [99.054901, 127.0], [101.070503, 24.0], [107.060097, 10.0], [116.0158, 17.0], [124.039299, 12.0], [125.033997, 20.0], [127.049599, 16.0], [128.033798, 624.0], [135.055099, 27.0], [141.065796, 36.0], [143.0448, 999.0], [143.0569, 14.0], [145.060394, 49.0], [146.0448, 90.0], [153.065506, 74.0], [160.006104, 301.0], [166.097198, 40.0], [167.045105, 80.0], [167.0811, 27.0], [170.031799, 12.0], [171.039795, 21.0], [171.075897, 14.0], [177.0327, 90.0], [179.044907, 226.0], [181.061798, 18.0], [184.108093, 16.0], [185.055893, 49.0], [192.076996, 22.0], [193.034698, 10.0], [197.056305, 49.0], [202.037506, 31.0], [210.087494, 226.0], [213.032898, 18.0], [217.061203, 64.0], [228.064102, 13.0], [228.0979, 25.0], [231.044907, 11.0], [242.078094, 30.0], [254.078094, 343.0], [272.088806, 474.0], [288.06601, 130.0], [306.076508, 936.0], [311.825714, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Phe (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:2229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322201", "EXTRACTSCAN": "662", "SCANS": "662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3490000000-52e3a8a156aa7cab9464"}, "peaks": [[73.040901, 295.0], [74.022301, 13.0], [91.056099, 34.0], [103.055801, 25.0], [130.0849, 43.0], [147.044907, 169.0], [164.071106, 203.0], [177.102005, 50.0], [221.094406, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 250.1205 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:8462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322202", "EXTRACTSCAN": "663", "SCANS": "663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-8951000000-97d036868064ef05daf0"}, "peaks": [[50.765999, 136.0], [56.911499, 139.0], [59.013, 999.0], [59.759899, 124.0], [65.4235, 116.0], [67.886597, 114.0], [71.0131, 642.0], [72.7621, 121.0], [75.3022, 120.0], [75.836403, 117.0], [80.698601, 122.0], [83.049896, 222.0], [87.814697, 117.0], [89.024002, 955.0], [90.178398, 121.0], [93.117699, 112.0], [95.219101, 122.0], [96.959999, 249.0], [101.024399, 521.0], [102.099998, 127.0], [106.175102, 123.0], [111.768501, 138.0], [113.024696, 320.0], [116.086899, 134.0], [119.035004, 368.0], [121.029503, 161.0], [125.0243, 229.0], [125.180901, 125.0], [132.475204, 136.0], [147.0448, 177.0], [147.338394, 122.0], [161.133896, 437.0], [169.014206, 625.0], [178.556702, 155.0], [179.056595, 120.0], [184.516998, 123.0], [187.113297, 534.0], [204.400208, 134.0], [205.087402, 396.0], [205.1241, 462.0], [229.124298, 155.0], [231.029602, 959.0], [249.113403, 653.0], [301.000092, 277.0], [327.124695, 236.0], [332.4375, 162.0], [365.047913, 192.0], [374.059692, 153.0], [429.178192, 178.0], [467.161102, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glucosamine 6-sulfate CollisionEnergy:102040 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_F8_n:scan:19", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322203", "EXTRACTSCAN": "664", "SCANS": "664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-1984000000-57d56db59038cc72a34d"}, "peaks": [[79.955803, 11.0], [96.958702, 145.0], [138.969498, 370.0], [146.937302, 22.0], [160.951508, 36.0], [168.979996, 38.0], [183.011002, 15.0], [197.0271, 41.0], [198.034698, 12.0], [198.991196, 669.0], [220.973297, 118.0], [258.028992, 999.0], [325.184509, 433.0], [326.187897, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Gln (delta mass: 342.1149 Da; putative annotation: N/A; putative formula: C9H14N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_08:scan:4369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322204", "EXTRACTSCAN": "665", "SCANS": "665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-01cf33b9f564329ab88b"}, "peaks": [[115.086197, 18.0], [127.049797, 53.0], [145.060806, 15.0], [182.128799, 117.0], [200.140106, 34.0], [208.107605, 13.0], [226.118393, 201.0], [244.129303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 234.11 Da; putative annotation: N/A; putative formula: C10H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322205", "EXTRACTSCAN": "666", "SCANS": "666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-501d3df6e692215589bf"}, "peaks": [[61.987202, 13.0], [91.0532, 16.0], [108.045502, 118.0], [122.0298, 14.0], [122.051102, 18.0], [122.061401, 160.0], [123.042603, 28.0], [136.039093, 19.0], [138.054993, 88.0], [150.0242, 51.0], [150.056, 529.0], [151.036407, 20.0], [157.103607, 21.0], [165.056503, 32.0], [166.050705, 209.0], [168.047501, 22.0], [168.066498, 999.0], [180.042099, 33.0], [190.0914, 46.0], [200.090897, 47.0], [244.074203, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 46.0312 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322206", "EXTRACTSCAN": "667", "SCANS": "667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1960000000-c80c72acb11880184932"}, "peaks": [[59.012699, 65.0], [71.012703, 42.0], [74.023598, 20.0], [81.664703, 15.0], [87.007401, 24.0], [89.023003, 53.0], [91.175499, 18.0], [97.028297, 15.0], [99.007698, 153.0], [101.023003, 58.0], [110.619003, 16.0], [113.023003, 64.0], [113.034302, 50.0], [120.750504, 17.0], [127.0392, 227.0], [130.050903, 21.0], [139.074997, 36.0], [140.070297, 37.0], [144.368195, 17.0], [151.967606, 15.0], [154.086594, 85.0], [155.068298, 15.0], [155.082108, 19.0], [156.102097, 17.0], [163.059998, 29.0], [165.054199, 20.0], [165.1026, 75.0], [166.086594, 19.0], [168.807999, 17.0], [169.013107, 34.0], [181.070908, 999.0], [183.113205, 386.0], [183.138306, 33.0], [184.059296, 20.0], [209.042694, 19.0], [210.075897, 19.0], [227.030106, 35.0], [227.055695, 806.0], [227.1035, 597.0], [227.128601, 96.0], [227.165695, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Acetyloxy)-5-(benzoyloxy)-1-(hexopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 1076.3419 Da; putative annotation: N/A; putative formula: C54H60N8O8S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1613.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_GE4_01_8227:scan:330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322207", "EXTRACTSCAN": "668", "SCANS": "668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0901050000-c834fca25009a0fe9de5"}, "peaks": [[89.023201, 13.0], [101.023903, 12.0], [113.0233, 19.0], [119.034798, 28.0], [121.029099, 999.0], [122.032303, 28.0], [131.049896, 96.0], [149.059799, 44.0], [161.047302, 11.0], [175.039307, 130.0], [179.058105, 20.0], [193.051605, 31.0], [253.070602, 99.0], [254.0746, 14.0], [355.104004, 97.0], [356.111298, 14.0], [371.134186, 11.0], [375.109802, 42.0], [537.161926, 704.0], [538.165894, 120.0], [539.166382, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Grevillic acid (delta mass: 422.1207 Da; putative annotation: N/A; putative formula: C18H18N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322208", "EXTRACTSCAN": "669", "SCANS": "669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0900000000-980899aeaa47f39c3dd7"}, "peaks": [[59.012501, 11.0], [72.991699, 11.0], [109.028198, 12.0], [133.028198, 74.0], [134.035995, 51.0], [135.0439, 999.0], [136.047501, 25.0], [137.023193, 39.0], [149.059402, 11.0], [150.031097, 14.0], [151.038803, 11.0], [161.0233, 65.0], [165.054596, 12.0], [175.038895, 12.0], [177.018494, 21.0], [177.054596, 12.0], [178.026001, 26.0], [179.033997, 964.0], [180.037506, 30.0], [192.042603, 14.0], [193.049698, 46.0], [197.0448, 13.0], [221.044601, 28.0], [373.092407, 210.0], [374.094604, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_A4_n:scan:24", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322209", "EXTRACTSCAN": "670", "SCANS": "670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-d518573f56ff6bf762b2"}, "peaks": [[81.044502, 10.0], [93.044403, 50.0], [109.039497, 12.0], [110.0709, 19.0], [136.050598, 20.0], [137.034393, 64.0], [154.061096, 999.0], [155.064499, 30.0], [176.043304, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 210.1046 Da; putative annotation: N/A; putative formula: C15H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097056_n:scan:1130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322210", "EXTRACTSCAN": "671", "SCANS": "671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-8429000000-cc96cc2da98bc5f7b254"}, "peaks": [[50.297901, 20.0], [59.009602, 32.0], [59.012402, 585.0], [71.008598, 34.0], [71.012299, 419.0], [72.9916, 27.0], [73.028, 23.0], [74.771004, 21.0], [78.957397, 41.0], [85.028099, 63.0], [86.224899, 22.0], [87.007202, 23.0], [89.0177, 47.0], [89.023003, 867.0], [89.028503, 44.0], [101.023102, 322.0], [107.381302, 20.0], [113.023003, 243.0], [119.0336, 298.0], [131.033707, 43.0], [143.033798, 71.0], [153.055206, 46.0], [161.044998, 25.0], [169.631607, 29.0], [179.055801, 79.0], [185.684296, 26.0], [195.066101, 28.0], [197.045395, 130.0], [209.079193, 265.0], [211.060806, 41.0], [239.055405, 218.0], [269.067596, 29.0], [285.112915, 32.0], [299.079498, 51.0], [311.096313, 28.0], [324.102386, 25.0], [325.108185, 89.0], [326.116394, 55.0], [339.12439, 36.0], [340.134613, 37.0], [341.103394, 621.0], [341.142487, 50.0], [356.126892, 513.0], [356.841309, 29.0], [371.150391, 999.0], [398.776215, 25.0], [425.019989, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 39.9894 Da; putative annotation: N/A; putative formula: C2HO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322211", "EXTRACTSCAN": "672", "SCANS": "672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7629000000-e67145fff09f01d95c06"}, "peaks": [[59.012501, 467.0], [61.987099, 31.0], [71.012497, 307.0], [72.991898, 34.0], [85.028198, 89.0], [87.007301, 30.0], [89.023102, 513.0], [90.026497, 46.0], [96.9589, 454.0], [101.023102, 251.0], [108.0205, 42.0], [113.0233, 121.0], [118.979301, 42.0], [119.033699, 204.0], [125.023499, 42.0], [131.034393, 35.0], [138.031693, 31.0], [143.033401, 40.0], [152.917603, 40.0], [160.977402, 31.0], [160.989899, 32.0], [161.044495, 71.0], [178.931793, 42.0], [179.055695, 266.0], [180.059097, 49.0], [181.071106, 125.0], [196.942795, 81.0], [203.001205, 52.0], [210.905106, 35.0], [221.011795, 91.0], [228.870605, 58.0], [242.877502, 31.0], [246.881607, 137.0], [246.920303, 32.0], [256.909302, 52.0], [257.045502, 83.0], [301.034912, 35.0], [304.866302, 35.0], [310.865387, 53.0], [314.876404, 143.0], [315.072388, 55.0], [341.108887, 210.0], [342.113892, 91.0], [343.124786, 999.0], [344.128815, 269.0], [345.131104, 41.0], [379.089386, 151.0], [380.092102, 58.0], [381.049805, 49.0], [381.094696, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 204.0643 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_11_HILICneg:scan:14281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322212", "EXTRACTSCAN": "673", "SCANS": "673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8940000000-819848e4b05ac598e32d"}, "peaks": [[53.7766, 137.0], [59.014, 999.0], [71.014198, 513.0], [73.0299, 207.0], [89.024902, 654.0], [90.028297, 178.0], [101.024902, 540.0], [113.025002, 408.0], [119.035599, 249.0], [127.9963, 171.0], [161.046906, 541.0], [162.096207, 169.0], [179.055695, 380.0], [180.059998, 171.0], [181.062302, 208.0], [221.066803, 714.0], [222.070297, 297.0], [223.071899, 560.0], [388.210602, 181.0], [511.570587, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 27.046 Da; putative annotation: N/A; putative formula: C2H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:12_1_clavu_M_SAMPLE_OE_5-Media_7_A12_Neg:scan:1912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322213", "EXTRACTSCAN": "674", "SCANS": "674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-5900000000-6dad5e6cf897c782c62a"}, "peaks": [[72.991501, 109.0], [77.0131, 83.0], [80.012901, 94.0], [81.044296, 64.0], [82.028397, 67.0], [87.007202, 49.0], [90.008499, 44.0], [91.028702, 999.0], [92.012703, 60.0], [92.024002, 126.0], [92.378403, 47.0], [93.007896, 127.0], [94.028397, 67.0], [95.023499, 48.0], [105.044296, 52.0], [106.039497, 62.0], [107.023499, 161.0], [108.007401, 56.0], [109.0392, 84.0], [117.0439, 69.0], [118.039497, 82.0], [119.023201, 125.0], [120.019096, 66.0], [120.031403, 43.0], [120.0429, 69.0], [120.055099, 192.0], [121.039497, 205.0], [121.050301, 48.0], [122.010902, 87.0], [132.029694, 51.0], [132.054901, 63.0], [134.034698, 188.0], [135.018707, 362.0], [135.029999, 149.0], [135.038803, 75.0], [135.055298, 338.0], [144.018997, 70.0], [147.030304, 54.0], [162.029205, 385.0], [162.065994, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:44_0_M_Control_D8_Neg:scan:3594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322214", "EXTRACTSCAN": "675", "SCANS": "675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-c00d61263ef451d0959d"}, "peaks": [[81.032997, 11.0], [92.918602, 15.0], [93.033096, 51.0], [108.020203, 22.0], [109.028099, 28.0], [136.015396, 52.0], [137.023193, 999.0], [151.002502, 16.0], [166.026093, 21.0], [180.989502, 11.0], [181.013306, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 135.0614 Da; putative annotation: N/A; putative formula: C8H10NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:4712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322215", "EXTRACTSCAN": "676", "SCANS": "676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9601000000-c1cea01d836c27771329"}, "peaks": [[50.506401, 15.0], [55.018299, 27.0], [57.033798, 22.0], [58.005299, 113.0], [59.008598, 30.0], [59.013199, 765.0], [60.016602, 178.0], [62.509899, 17.0], [69.679703, 20.0], [71.013397, 888.0], [72.0168, 301.0], [72.992699, 187.0], [73.028702, 26.0], [73.995903, 45.0], [81.562103, 22.0], [83.013397, 21.0], [85.0289, 98.0], [86.032501, 76.0], [87.0084, 74.0], [88.012001, 29.0], [89.0242, 999.0], [90.027496, 344.0], [95.013603, 44.0], [96.017197, 32.0], [100.358398, 18.0], [101.024399, 378.0], [102.027802, 191.0], [102.607903, 20.0], [113.024597, 215.0], [114.027702, 184.0], [119.035004, 343.0], [120.038498, 183.0], [131.034805, 36.0], [132.038101, 24.0], [137.792206, 19.0], [143.034897, 75.0], [144.038101, 87.0], [144.877106, 19.0], [151.061005, 113.0], [152.064606, 126.0], [161.045593, 65.0], [162.048996, 93.0], [179.056, 392.0], [180.059601, 446.0], [186.868805, 20.0], [190.504898, 16.0], [218.996307, 22.0], [226.479202, 21.0], [255.512802, 18.0], [314.117493, 938.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run998:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322216", "EXTRACTSCAN": "677", "SCANS": "677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-2690000000-e74fb4feaee53c6957f1"}, "peaks": [[56.192699, 26.0], [56.6101, 26.0], [58.344398, 32.0], [59.013699, 96.0], [64.017403, 26.0], [64.290497, 25.0], [71.013802, 101.0], [73.029404, 35.0], [73.295403, 28.0], [76.929802, 29.0], [78.275398, 27.0], [81.484001, 26.0], [85.029602, 33.0], [86.298302, 27.0], [89.024399, 46.0], [101.024498, 58.0], [114.931, 28.0], [133.014297, 77.0], [142.818405, 28.0], [162.5121, 31.0], [173.495895, 41.0], [173.503204, 49.0], [181.071793, 870.0], [184.546799, 29.0], [202.078796, 999.0], [202.089203, 15.0], [202.095901, 237.0], [202.100601, 143.0], [202.107407, 51.0], [217.048599, 205.0], [217.065506, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoerucin (delta mass: 443.0382 Da; putative annotation: N/A; putative formula: C14H21NO9S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_13_st2a_FR_0h_5ul_ddms2:scan:2569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322217", "EXTRACTSCAN": "678", "SCANS": "678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000100000-3148c0e9766dfab30e88"}, "peaks": [[63.961498, 12.0], [74.990097, 284.0], [79.956497, 162.0], [80.964302, 23.0], [85.028603, 11.0], [95.951401, 536.0], [96.959198, 999.0], [136.939407, 17.0], [178.036102, 18.0], [195.033295, 11.0], [216.897095, 14.0], [259.013, 23.0], [420.046509, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-phenylalanine (delta mass: 242.0901 Da; putative annotation: N/A; putative formula: C10H14N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0169_1:scan:1262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322218", "EXTRACTSCAN": "679", "SCANS": "679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390000000-51bec7b9e740d1333cd1"}, "peaks": [[51.519798, 11.0], [51.521198, 11.0], [58.0285, 30.0], [70.028603, 26.0], [91.0541, 18.0], [147.044296, 55.0], [159.927307, 11.0], [164.070908, 296.0], [206.070297, 14.0], [206.081802, 999.0], [207.085205, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 186.0369 Da; putative annotation: N/A; putative formula: C9H6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:2882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322219", "EXTRACTSCAN": "680", "SCANS": "680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009010000-38f9324dd98e4b7e8561"}, "peaks": [[78.958099, 47.0], [211.006699, 32.0], [362.055908, 999.0], [504.109009, 79.0], [548.13623, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 3'-monophosphate (delta mass: 176.0342 Da; putative annotation: N/A; putative formula: C7H14O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322220", "EXTRACTSCAN": "681", "SCANS": "681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009000000-ab8d0c3b37d424152a54"}, "peaks": [[78.958504, 37.0], [138.983398, 23.0], [175.026199, 34.0], [211.003998, 37.0], [304.068695, 11.0], [306.06131, 68.0], [322.045898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 111.9897 Da; putative annotation: N/A; putative formula: C5H5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322221", "EXTRACTSCAN": "682", "SCANS": "682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1009000000-39d951240998e2f499f6"}, "peaks": [[78.959, 112.0], [96.9646, 12.0], [96.970398, 37.0], [134.046005, 29.0], [346.053192, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 290.049 Da; putative annotation: N/A; putative formula: C10H15N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_A:scan:2483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322222", "EXTRACTSCAN": "683", "SCANS": "683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-fc01883669e6611b56f4"}, "peaks": [[71.012497, 24.0], [71.558502, 14.0], [81.033096, 16.0], [99.0438, 12.0], [109.028099, 199.0], [119.015701, 38.0], [127.038803, 661.0], [128.041702, 18.0], [171.029007, 999.0], [172.032501, 37.0], [211.069702, 54.0], [443.278503, 25.0], [461.291412, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 60.0217 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_G:scan:2364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322223", "EXTRACTSCAN": "684", "SCANS": "684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0040-5915000000-b8f95da264233d7a7703"}, "peaks": [[59.012402, 273.0], [71.012398, 257.0], [73.028, 45.0], [85.028099, 29.0], [87.007301, 152.0], [89.023003, 499.0], [101.023003, 420.0], [113.023102, 186.0], [116.927002, 53.0], [119.0336, 141.0], [125.023201, 75.0], [131.033798, 47.0], [143.033905, 193.0], [149.044601, 22.0], [161.044601, 140.0], [179.055298, 609.0], [203.055695, 58.0], [221.066101, 174.0], [323.098206, 22.0], [341.109314, 83.0], [383.119812, 999.0], [384.122803, 74.0], [425.128906, 24.0], [443.138306, 10.0], [485.1521, 69.0], [665.214417, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine (delta mass: 486.1697 Da; putative annotation: N/A; putative formula: C23H22N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322224", "EXTRACTSCAN": "685", "SCANS": "685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0590000000-e41076ea93f2449fdd12"}, "peaks": [[78.957497, 40.0], [81.044403, 15.0], [91.028702, 27.0], [109.039299, 439.0], [110.034599, 97.0], [152.045395, 80.0], [242.077805, 999.0], [402.011108, 11.0], [402.997711, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of biotin CollisionEnergy:102040 (delta mass: 244.0886 Da; putative annotation: N/A; putative formula: C18H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_05:scan:2348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322225", "EXTRACTSCAN": "686", "SCANS": "686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-96289057fbf5da409d95"}, "peaks": [[74.0056, 10.0], [96.936501, 14.0], [96.942596, 22.0], [122.095901, 18.0], [156.084, 14.0], [165.102203, 12.0], [166.086502, 67.0], [199.090897, 17.0], [200.0746, 115.0], [209.092896, 11.0], [243.080795, 999.0], [487.168091, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 192.0632 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322226", "EXTRACTSCAN": "687", "SCANS": "687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-1a80774263626595e9a1"}, "peaks": [[59.013199, 38.0], [71.013298, 30.0], [75.008202, 112.0], [85.029099, 39.0], [87.0084, 24.0], [89.024101, 52.0], [96.969398, 50.0], [99.008598, 38.0], [101.0242, 34.0], [111.008698, 10.0], [113.024399, 20.0], [119.034897, 17.0], [128.035294, 18.0], [129.019302, 118.0], [135.029907, 39.0], [159.0298, 64.0], [161.045502, 15.0], [165.040207, 19.0], [176.935806, 15.0], [177.040405, 29.0], [179.056, 48.0], [191.019699, 12.0], [191.056107, 245.0], [192.059402, 33.0], [193.060501, 14.0], [195.050903, 999.0], [196.054199, 76.0], [200.056305, 13.0], [209.066605, 28.0], [341.108612, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 954.3161 Da; putative annotation: N/A; putative formula: C61H50N2O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1401.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:7201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322227", "EXTRACTSCAN": "688", "SCANS": "688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0006900000-347c3df76444d4f1e0d7"}, "peaks": [[148.751007, 21.0], [151.002594, 16.0], [173.532806, 32.0], [178.996597, 14.0], [255.028595, 14.0], [271.02359, 33.0], [300.026001, 365.0], [301.033813, 341.0], [447.0914, 999.0], [448.094513, 53.0], [745.731384, 12.0], [895.184875, 17.0], [1377.567017, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 416.153 Da; putative annotation: N/A; putative formula: C15H28O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322228", "EXTRACTSCAN": "689", "SCANS": "689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-23b41e8d307c970fc6af"}, "peaks": [[75.008301, 43.0], [89.024002, 34.0], [99.008102, 35.0], [111.009003, 21.0], [129.0186, 101.0], [159.029099, 60.0], [173.538406, 287.0], [173.556595, 27.0], [184.001099, 32.0], [195.050705, 999.0], [195.066498, 24.0], [196.054306, 45.0], [229.4095, 22.0], [237.062103, 27.0], [269.087494, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 594.1592 Da; putative annotation: N/A; putative formula: C19H36N2O15P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322229", "EXTRACTSCAN": "690", "SCANS": "690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0080090000-47fc1638b47e13575772"}, "peaks": [[173.547897, 30.0], [227.034302, 17.0], [229.049393, 15.0], [255.029099, 38.0], [256.035614, 11.0], [257.044403, 18.0], [284.032013, 317.0], [285.039703, 558.0], [286.043304, 32.0], [593.150513, 999.0], [594.153503, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 268.2046 Da; putative annotation: N/A; putative formula: C17H24N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:3359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322230", "EXTRACTSCAN": "691", "SCANS": "691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0706-1932000000-8058efc4e7d949cc920d"}, "peaks": [[58.028702, 60.0], [74.023804, 209.0], [82.0289, 14.0], [86.023804, 88.0], [86.7108, 12.0], [87.055397, 19.0], [90.0009, 16.0], [96.959198, 26.0], [97.039597, 20.0], [99.055397, 145.0], [101.071098, 28.0], [111.055099, 14.0], [112.039299, 13.0], [125.035004, 22.0], [127.050598, 29.0], [128.0345, 689.0], [135.042694, 11.0], [135.055801, 38.0], [141.066193, 44.0], [143.045395, 999.0], [145.061295, 52.0], [146.045197, 102.0], [153.066299, 82.0], [155.0811, 12.0], [160.006897, 319.0], [166.097794, 59.0], [167.045898, 74.0], [167.081894, 42.0], [170.033798, 12.0], [171.077103, 11.0], [177.033401, 142.0], [179.045807, 270.0], [179.063202, 14.0], [181.061096, 42.0], [184.109406, 14.0], [185.056396, 49.0], [192.077896, 23.0], [197.056107, 55.0], [210.087997, 272.0], [213.034302, 12.0], [228.098999, 14.0], [242.078705, 28.0], [254.0784, 322.0], [255.552994, 13.0], [267.196899, 13.0], [272.089111, 431.0], [274.369385, 12.0], [288.066803, 95.0], [306.076904, 787.0], [370.673309, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 477.1177 Da; putative annotation: N/A; putative formula: C16H25N5O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:2917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322231", "EXTRACTSCAN": "692", "SCANS": "692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9140000000-43c7804dfbcf486646d5"}, "peaks": [[79.953003, 14.0], [79.953697, 17.0], [79.954399, 35.0], [79.955101, 128.0], [79.955704, 411.0], [79.956398, 733.0], [79.9571, 999.0], [79.957802, 824.0], [79.958504, 492.0], [79.959099, 186.0], [79.959801, 53.0], [79.960503, 20.0], [79.961197, 15.0], [80.962601, 33.0], [80.963303, 119.0], [80.963997, 252.0], [80.9646, 396.0], [80.965302, 406.0], [80.966003, 265.0], [80.966698, 131.0], [80.9674, 37.0], [92.049301, 16.0], [92.050102, 25.0], [92.051003, 24.0], [92.051804, 15.0], [120.044098, 18.0], [120.045403, 23.0], [120.0466, 17.0], [131.035599, 13.0], [131.037003, 20.0], [131.038406, 20.0], [132.041306, 28.0], [132.042801, 77.0], [132.044205, 130.0], [132.045593, 160.0], [132.047104, 118.0], [132.048492, 67.0], [132.050003, 21.0], [211.985992, 14.0], [211.988907, 16.0], [211.991806, 49.0], [211.994705, 183.0], [211.997696, 408.0], [212.000595, 651.0], [212.003494, 695.0], [212.0065, 467.0], [212.009399, 240.0], [212.012299, 72.0], [212.015198, 23.0], [212.018204, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-U - 40.0 eV (delta mass: 150.0533 Da; putative annotation: N/A; putative formula: C5H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:3861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322232", "EXTRACTSCAN": "693", "SCANS": "693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-e5d07f0915ee60de73bd"}, "peaks": [[69.008301, 49.0], [69.008797, 79.0], [69.0093, 88.0], [69.009903, 61.0], [69.010399, 31.0], [75.007401, 54.0], [75.008102, 87.0], [75.008698, 88.0], [75.0093, 57.0], [75.009903, 27.0], [83.024101, 39.0], [83.024803, 57.0], [83.025597, 50.0], [83.026299, 30.0], [94.028999, 37.0], [94.0298, 49.0], [94.030701, 28.0], [96.019501, 38.0], [96.020401, 51.0], [96.021301, 38.0], [122.023399, 29.0], [122.024696, 47.0], [128.0327, 80.0], [128.033997, 139.0], [128.0354, 180.0], [128.036804, 139.0], [128.038101, 81.0], [128.039505, 26.0], [138.026398, 34.0], [138.027893, 109.0], [138.029495, 190.0], [138.031006, 248.0], [138.032501, 191.0], [138.034103, 110.0], [138.035599, 36.0], [149.042206, 64.0], [149.0439, 107.0], [149.045593, 125.0], [149.047394, 89.0], [149.049103, 48.0], [181.028702, 81.0], [181.031097, 301.0], [181.033401, 635.0], [181.035706, 992.0], [181.037994, 999.0], [181.040298, 647.0], [181.042603, 316.0], [181.044907, 92.0], [181.047195, 34.0], [181.0495, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 297.1077 Da; putative annotation: N/A; putative formula: C11H15N5O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:3892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322233", "EXTRACTSCAN": "694", "SCANS": "694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2904000000-15745673e013c6995c48"}, "peaks": [[59.013599, 69.0], [71.013702, 19.0], [72.992996, 10.0], [75.008598, 55.0], [85.029404, 175.0], [87.008499, 19.0], [95.013702, 59.0], [99.008698, 80.0], [103.0037, 84.0], [113.024399, 999.0], [115.003799, 14.0], [117.019302, 46.0], [129.019394, 38.0], [150.055893, 234.0], [157.013901, 29.0], [175.024704, 476.0], [308.077209, 13.0], [326.088501, 970.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 312.2092 Da; putative annotation: N/A; putative formula: C21H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SerumSRM909c:scan:5720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322234", "EXTRACTSCAN": "695", "SCANS": "695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-206dd2f387898116ab46"}, "peaks": [[59.013599, 74.0], [63.808899, 11.0], [71.013603, 65.0], [72.992996, 156.0], [73.029297, 23.0], [85.029404, 37.0], [89.0242, 118.0], [95.013496, 20.0], [101.0242, 63.0], [103.0037, 130.0], [113.0243, 225.0], [129.018997, 30.0], [131.035004, 94.0], [131.651093, 10.0], [133.014297, 40.0], [149.045593, 19.0], [157.014099, 42.0], [163.024796, 20.0], [175.025101, 49.0], [193.020096, 15.0], [193.035202, 999.0], [436.244598, 11.0], [505.245392, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric Acid - 40.0 eV (delta mass: 115.9189 Da; putative annotation: N/A; putative formula: C3O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_Top10_NEG:scan:3842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322235", "EXTRACTSCAN": "696", "SCANS": "696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-c4021f331480bfffb8c2"}, "peaks": [[69.007896, 17.0], [69.0084, 36.0], [69.008904, 56.0], [69.009499, 57.0], [69.010002, 37.0], [69.010597, 17.0], [92.9263, 41.0], [92.927101, 74.0], [92.928001, 103.0], [92.928802, 86.0], [92.929703, 50.0], [92.930496, 17.0], [96.018402, 24.0], [96.019203, 53.0], [96.020103, 84.0], [96.021004, 94.0], [96.021896, 63.0], [96.022797, 32.0], [97.004303, 16.0], [124.011497, 41.0], [124.012802, 124.0], [124.014099, 211.0], [124.015404, 271.0], [124.016701, 209.0], [124.017998, 121.0], [124.019302, 39.0], [142.025803, 16.0], [167.0103, 18.0], [167.012405, 28.0], [167.014404, 100.0], [167.016495, 348.0], [167.018494, 675.0], [167.020599, 999.0], [167.022598, 923.0], [167.024704, 576.0], [167.026703, 255.0], [167.028793, 72.0], [167.030807, 25.0], [167.032898, 20.0], [224.972504, 19.0], [224.975693, 34.0], [224.978897, 48.0], [224.982101, 41.0], [224.985306, 24.0], [246.960693, 18.0], [246.964401, 17.0], [283.255707, 18.0], [283.260193, 31.0], [283.264709, 39.0], [283.269196, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric Acid - 40.0 eV (delta mass: 136.0389 Da; putative annotation: N/A; putative formula: C5H4N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_fullscan3_neg:scan:2828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322236", "EXTRACTSCAN": "697", "SCANS": "697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-2699e0032570ce6569ce"}, "peaks": [[69.008499, 22.0], [69.008797, 41.0], [69.009003, 58.0], [69.0093, 52.0], [69.009598, 32.0], [69.009903, 12.0], [75.008102, 14.0], [75.0084, 23.0], [75.008698, 25.0], [75.009003, 17.0], [96.019402, 29.0], [96.019798, 56.0], [96.020302, 81.0], [96.020699, 74.0], [96.021202, 45.0], [96.021599, 18.0], [97.003799, 17.0], [97.004204, 23.0], [97.0047, 18.0], [98.024803, 12.0], [124.012604, 15.0], [124.013298, 47.0], [124.014, 130.0], [124.014603, 219.0], [124.015297, 277.0], [124.0159, 210.0], [124.016602, 121.0], [124.017197, 37.0], [135.028595, 14.0], [135.029297, 23.0], [135.030106, 27.0], [135.030807, 20.0], [142.024902, 11.0], [142.025696, 15.0], [142.026505, 12.0], [167.014297, 13.0], [167.015396, 21.0], [167.016403, 26.0], [167.017395, 75.0], [167.018402, 269.0], [167.019394, 591.0], [167.020493, 940.0], [167.0215, 999.0], [167.022507, 668.0], [167.023499, 341.0], [167.024597, 100.0], [167.025604, 31.0], [167.026596, 21.0], [167.027603, 14.0], [203.082794, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 386.1371 Da; putative annotation: N/A; putative formula: C24H23N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_G6:scan:760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322237", "EXTRACTSCAN": "698", "SCANS": "698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9303000000-70f4dda6028b51d626dc"}, "peaks": [[51.760101, 122.0], [59.013199, 615.0], [71.013298, 641.0], [76.0364, 127.0], [87.008102, 190.0], [89.024002, 999.0], [101.024399, 290.0], [113.024399, 228.0], [116.928001, 238.0], [119.035103, 262.0], [124.048103, 136.0], [272.565887, 160.0], [331.388, 187.0], [355.082489, 254.0], [385.129913, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 406.163 Da; putative annotation: N/A; putative formula: C21H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D7:scan:863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322238", "EXTRACTSCAN": "699", "SCANS": "699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9610000000-e95d9b060ea36508dca2"}, "peaks": [[53.081799, 110.0], [59.013199, 736.0], [60.6922, 128.0], [62.685799, 129.0], [63.491699, 128.0], [71.013397, 597.0], [74.5914, 126.0], [89.024101, 999.0], [101.0243, 268.0], [113.025002, 218.0], [119.035202, 495.0], [139.911102, 189.0], [167.922302, 154.0], [179.055801, 382.0], [183.394302, 154.0], [199.885895, 147.0], [209.081406, 158.0], [211.280899, 161.0], [233.906693, 174.0], [316.56601, 141.0], [410.732208, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucobrassicin (delta mass: 470.0453 Da; putative annotation: N/A; putative formula: C18H18N2O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:28_st2a_1h:scan:3215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322239", "EXTRACTSCAN": "700", "SCANS": "700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000100000-1f7c81fe7f186cc9c3ae"}, "peaks": [[74.989799, 199.0], [79.9562, 171.0], [80.964104, 20.0], [85.028397, 10.0], [95.951202, 617.0], [96.9589, 999.0], [136.939194, 40.0], [205.043304, 18.0], [216.896896, 18.0], [259.01181, 21.0], [274.989288, 13.0], [447.053497, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 345.1214 Da; putative annotation: N/A; putative formula: C18H19NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_F1:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322240", "EXTRACTSCAN": "701", "SCANS": "701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9530000000-4a588a3877a6ff23df86"}, "peaks": [[59.013302, 527.0], [68.395897, 145.0], [71.013496, 564.0], [72.333504, 163.0], [74.158401, 165.0], [77.950104, 161.0], [89.0242, 999.0], [101.024597, 284.0], [113.025002, 177.0], [116.188301, 157.0], [119.035103, 282.0], [143.035797, 171.0], [153.647293, 194.0], [163.067993, 179.0], [179.056793, 246.0], [256.07489, 374.0], [271.098602, 623.0], [489.951996, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PANTOTHENIC ACID - 40.0 eV (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_media_16_MSMS_70_200:scan:440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322241", "EXTRACTSCAN": "702", "SCANS": "702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9310000000-71df89190c075b99bc10"}, "peaks": [[59.013, 26.0], [71.0131, 101.0], [71.0495, 502.0], [72.008202, 15.0], [87.008202, 33.0], [88.039902, 999.0], [89.043198, 44.0], [99.0448, 111.0], [102.956902, 11.0], [118.0513, 14.0], [128.035202, 111.0], [144.967896, 12.0], [146.082108, 537.0], [147.085693, 20.0], [218.103302, 333.0], [219.1064, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-2-carboxylic acid (delta mass: 117.0794 Da; putative annotation: N/A; putative formula: C5H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d14:scan:1174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322242", "EXTRACTSCAN": "703", "SCANS": "703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-c23fc4be6d8a9ef826eb"}, "peaks": [[116.070602, 394.0], [134.060303, 34.0], [160.039597, 999.0], [177.066406, 22.0], [192.988907, 15.0], [209.079102, 36.0], [233.1306, 15.0], [249.125198, 14.0], [277.119904, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 344.1315 Da; putative annotation: N/A; putative formula: C25H16N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322243", "EXTRACTSCAN": "704", "SCANS": "704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-7e207e0a32b68fb08e73"}, "peaks": [[59.012501, 43.0], [71.012398, 20.0], [72.991798, 25.0], [75.007301, 161.0], [78.798302, 10.0], [78.957703, 40.0], [85.027901, 16.0], [87.007401, 185.0], [89.023102, 31.0], [96.958702, 57.0], [96.968201, 144.0], [99.0075, 26.0], [101.022797, 23.0], [105.017998, 185.0], [106.0215, 16.0], [112.984497, 12.0], [129.018204, 35.0], [147.0289, 29.0], [164.943802, 11.0], [164.957596, 45.0], [165.039505, 999.0], [166.042999, 50.0], [177.039398, 11.0], [195.050201, 194.0], [297.069214, 11.0], [343.125488, 19.0], [463.074188, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 298.0283 Da; putative annotation: N/A; putative formula: C10H19O2PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322244", "EXTRACTSCAN": "705", "SCANS": "705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-1558d1a3fa30b31bafd2"}, "peaks": [[59.012501, 54.0], [61.987, 138.0], [68.994202, 32.0], [71.012398, 76.0], [72.991898, 22.0], [83.012199, 16.0], [83.048798, 15.0], [85.028, 162.0], [87.007401, 48.0], [89.022903, 32.0], [93.033302, 40.0], [97.028099, 13.0], [99.007103, 12.0], [101.022903, 15.0], [104.293404, 11.0], [109.028503, 18.0], [111.044296, 17.0], [112.984596, 48.0], [113.023201, 39.0], [115.002296, 32.0], [127.039101, 52.0], [129.975494, 16.0], [140.979797, 13.0], [143.989899, 16.0], [145.050003, 31.0], [149.044601, 40.0], [157.011505, 13.0], [173.0448, 13.0], [174.955307, 55.0], [175.024399, 76.0], [183.161697, 12.0], [191.037704, 28.0], [191.055405, 999.0], [191.073395, 20.0], [192.058502, 118.0], [193.072098, 17.0], [196.9767, 15.0], [197.006607, 13.0], [216.966003, 46.0], [249.061401, 37.0], [271.043701, 22.0], [280.012787, 13.0], [284.955994, 24.0], [323.3284, 13.0], [335.096191, 20.0], [337.076111, 65.0], [379.733002, 14.0], [381.041687, 14.0], [390.13089, 14.0], [422.055603, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-2-Hydroxyglutaric acid (delta mass: 162.0315 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:QC4:scan:6303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322245", "EXTRACTSCAN": "706", "SCANS": "706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0900000000-e251ccf9174aca254d6d"}, "peaks": [[57.032902, 15.0], [85.027901, 61.0], [96.958702, 30.0], [98.954399, 46.0], [101.022797, 41.0], [103.038399, 40.0], [129.017899, 577.0], [132.028397, 15.0], [135.043701, 33.0], [145.012894, 12.0], [146.044601, 15.0], [147.028503, 999.0], [161.022995, 47.0], [179.033401, 36.0], [309.118896, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 117.0789 Da; putative annotation: N/A; putative formula: C5H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A4_693:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322246", "EXTRACTSCAN": "707", "SCANS": "707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-8900000000-d81c0bb873f2e1ab6162"}, "peaks": [[59.013, 465.0], [71.013, 449.0], [86.071503, 34.0], [89.023804, 687.0], [91.891098, 37.0], [101.0242, 90.0], [101.880501, 36.0], [112.416801, 31.0], [113.0243, 147.0], [116.071602, 999.0], [116.079697, 51.0], [116.487099, 35.0], [119.034897, 79.0], [149.045395, 38.0], [179.056107, 135.0], [190.958801, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 322.1217 Da; putative annotation: N/A; putative formula: C21H14N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E10:scan:662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322247", "EXTRACTSCAN": "708", "SCANS": "708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9330000000-6f9d1e702570591b424a"}, "peaks": [[51.975899, 129.0], [59.0131, 592.0], [60.4282, 115.0], [68.005096, 132.0], [71.013397, 610.0], [76.411003, 140.0], [84.307899, 127.0], [85.368698, 145.0], [89.024101, 999.0], [95.770103, 134.0], [101.024597, 261.0], [113.024696, 220.0], [114.659302, 138.0], [119.034401, 281.0], [179.0569, 308.0], [208.017807, 167.0], [216.321899, 162.0], [256.073212, 260.0], [271.097107, 574.0], [426.970306, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 35.5111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:3136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322248", "EXTRACTSCAN": "709", "SCANS": "709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0119000000-8a7ef9ec965cd3dc869b"}, "peaks": [[59.012199, 28.0], [66.205803, 33.0], [71.012398, 14.0], [89.023102, 61.0], [101.023499, 12.0], [113.023399, 20.0], [119.033501, 38.0], [143.034103, 18.0], [161.044693, 26.0], [179.055603, 139.0], [197.020996, 31.0], [215.0327, 211.0], [255.233902, 20.0], [341.108185, 999.0], [377.086914, 484.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 516.1648 Da; putative annotation: N/A; putative formula: C20H32N6O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322249", "EXTRACTSCAN": "710", "SCANS": "710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l73-9802000000-93158d07516dc697dfe9"}, "peaks": [[50.797699, 228.0], [51.134602, 236.0], [52.016499, 218.0], [57.849499, 213.0], [59.012402, 999.0], [60.086201, 221.0], [61.818501, 237.0], [69.417198, 277.0], [71.012497, 889.0], [76.800903, 262.0], [89.023201, 980.0], [89.293602, 246.0], [90.4832, 244.0], [101.023201, 727.0], [113.023399, 354.0], [119.033997, 580.0], [121.624496, 216.0], [125.023598, 623.0], [151.038605, 294.0], [161.045593, 341.0], [165.018494, 508.0], [167.182297, 227.0], [173.2565, 259.0], [190.063705, 369.0], [191.070999, 507.0], [205.084595, 345.0], [341.102814, 434.0], [353.104095, 429.0], [371.116089, 484.0], [382.039398, 290.0], [447.332886, 283.0], [544.709473, 281.0], [762.769775, 285.0], [785.316711, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4C:scan:895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322250", "EXTRACTSCAN": "711", "SCANS": "711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1906000000-2636e7f0ba31b84e9af2"}, "peaks": [[61.8521, 44.0], [73.711197, 43.0], [78.958603, 99.0], [81.412498, 55.0], [107.199402, 47.0], [109.653198, 48.0], [117.201103, 43.0], [124.5299, 61.0], [134.046997, 634.0], [139.6409, 50.0], [172.0345, 47.0], [173.455505, 215.0], [173.464905, 232.0], [205.007095, 49.0], [283.313507, 56.0], [328.0448, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 444.3602 Da; putative annotation: N/A; putative formula: C29H48O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_H2:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322251", "EXTRACTSCAN": "712", "SCANS": "712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9310400000-455ddd7ad6d7e57e72ed"}, "peaks": [[52.056198, 143.0], [55.395, 142.0], [59.013401, 490.0], [71.013496, 636.0], [76.166, 173.0], [79.968102, 166.0], [86.3246, 170.0], [89.024002, 903.0], [101.024696, 222.0], [106.471497, 181.0], [113.024498, 206.0], [118.417603, 194.0], [118.689697, 176.0], [119.035202, 264.0], [213.555893, 175.0], [293.208496, 187.0], [379.783112, 194.0], [440.950989, 199.0], [443.262787, 205.0], [443.3526, 999.0], [525.052795, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 256.1105 Da; putative annotation: N/A; putative formula: C9H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F2:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322252", "EXTRACTSCAN": "713", "SCANS": "713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-7905000000-384c310635054294866b"}, "peaks": [[54.179501, 67.0], [59.013199, 638.0], [60.3615, 69.0], [68.681099, 61.0], [70.331596, 67.0], [71.013496, 370.0], [89.0242, 999.0], [101.024498, 261.0], [113.024803, 245.0], [115.747498, 86.0], [119.035301, 381.0], [131.034393, 81.0], [143.035095, 135.0], [153.055893, 94.0], [166.064407, 220.0], [179.057007, 135.0], [181.088394, 295.0], [182.022598, 103.0], [184.335403, 73.0], [197.045593, 525.0], [341.1026, 381.0], [356.128387, 278.0], [371.151306, 858.0], [491.567596, 88.0], [518.834412, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 180.0785 Da; putative annotation: N/A; putative formula: C10H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060082:scan:883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322253", "EXTRACTSCAN": "714", "SCANS": "714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-2013da6537fa098991d2"}, "peaks": [[85.029503, 40.0], [95.013901, 25.0], [103.003799, 14.0], [113.024399, 421.0], [131.493607, 17.0], [131.506195, 12.0], [131.510696, 10.0], [135.081497, 27.0], [175.024597, 545.0], [179.071198, 999.0], [296.143097, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rutin - 40.0 eV (delta mass: 62.9961 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "672.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D4_Tomato_170406201047:scan:1057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322254", "EXTRACTSCAN": "715", "SCANS": "715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0139002000-d9a5a6c7eeab847794fe"}, "peaks": [[151.004395, 109.0], [163.004501, 20.0], [178.998596, 74.0], [243.030899, 29.0], [255.029297, 137.0], [271.023285, 271.0], [272.033203, 22.0], [283.024689, 10.0], [300.026611, 999.0], [301.034912, 360.0], [609.150513, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid - 40.0 eV (delta mass: 430.3823 Da; putative annotation: N/A; putative formula: C15H42N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E10_Bell_pepper:scan:4186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322255", "EXTRACTSCAN": "716", "SCANS": "716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900002000-bd1b85f3563230e3461c"}, "peaks": [[57.0341, 22.0], [97.066101, 96.0], [123.082497, 40.0], [125.097603, 999.0], [143.108505, 16.0], [187.098404, 586.0], [617.478027, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 188.1045 Da; putative annotation: N/A; putative formula: C9H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060041:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322256", "EXTRACTSCAN": "717", "SCANS": "717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-0900000000-abb3e5fc664d42331c3f"}, "peaks": [[85.029503, 109.0], [95.013901, 60.0], [103.003601, 21.0], [111.081398, 43.0], [113.024399, 974.0], [131.035004, 21.0], [131.468002, 15.0], [131.473007, 17.0], [131.480499, 16.0], [131.486206, 22.0], [131.492294, 30.0], [131.500107, 13.0], [131.5047, 19.0], [131.513794, 12.0], [131.519501, 19.0], [131.533401, 24.0], [131.568497, 10.0], [157.014206, 22.0], [175.024597, 999.0], [185.117905, 33.0], [186.121307, 44.0], [187.097397, 338.0], [187.133896, 54.0], [193.035202, 578.0], [254.981598, 13.0], [266.263702, 11.0], [278.102905, 14.0], [344.142395, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 166.0992 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060051:scan:2125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322257", "EXTRACTSCAN": "718", "SCANS": "718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-0910000000-6f34ed30db59f7dbd37e"}, "peaks": [[82.715897, 12.0], [85.029503, 100.0], [95.013901, 62.0], [98.136703, 12.0], [98.955803, 12.0], [103.003799, 33.0], [109.459, 12.0], [113.024399, 999.0], [124.007301, 21.0], [131.015106, 12.0], [131.034805, 26.0], [131.485397, 16.0], [131.489395, 28.0], [131.502594, 48.0], [131.511398, 25.0], [131.515701, 37.0], [131.519806, 45.0], [131.535797, 21.0], [131.543793, 26.0], [131.565201, 18.0], [131.571793, 13.0], [139.352402, 12.0], [148.917999, 12.0], [157.013702, 15.0], [163.076294, 20.0], [164.0793, 25.0], [165.091797, 434.0], [167.276505, 12.0], [175.024597, 870.0], [189.5672, 12.0], [193.035095, 908.0], [195.139404, 13.0], [203.829407, 12.0], [232.434097, 13.0], [239.128906, 41.0], [258.113312, 42.0], [260.128296, 86.0], [261.18631, 20.0], [262.144287, 182.0], [277.365387, 11.0], [279.196289, 78.0], [297.171204, 20.0], [297.206604, 69.0], [305.174896, 26.0], [306.685913, 15.0], [311.18689, 12.0], [311.875, 12.0], [323.185608, 223.0], [326.151306, 36.0], [328.766815, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 37.8811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.937000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322258", "EXTRACTSCAN": "719", "SCANS": "719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ui-9720000000-b53352940598d7d48aba"}, "peaks": [[55.018799, 24.0], [58.0061, 17.0], [59.013699, 883.0], [59.015598, 53.0], [59.016399, 31.0], [71.013802, 670.0], [71.016197, 35.0], [72.993103, 13.0], [83.013802, 17.0], [85.029404, 46.0], [87.009003, 17.0], [89.024399, 999.0], [89.029297, 26.0], [91.0289, 10.0], [92.9599, 166.0], [95.013901, 18.0], [99.009102, 10.0], [101.024399, 195.0], [102.679001, 10.0], [102.988701, 28.0], [104.959999, 17.0], [112.923599, 11.0], [113.024498, 218.0], [119.035004, 88.0], [120.954903, 302.0], [130.9832, 15.0], [131.035095, 65.0], [142.301804, 11.0], [143.035004, 91.0], [147.892593, 11.0], [147.901901, 15.0], [147.911804, 20.0], [147.920898, 31.0], [147.930695, 21.0], [147.966705, 11.0], [148.949799, 322.0], [149.045502, 55.0], [158.978394, 14.0], [161.045593, 119.0], [163.061493, 19.0], [172.313004, 11.0], [173.503098, 14.0], [179.056198, 446.0], [181.071899, 516.0], [181.085297, 12.0], [202.078796, 231.0], [202.095901, 55.0], [217.0298, 557.0], [217.048706, 113.0], [217.066299, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 71.9846 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_U:scan:123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322259", "EXTRACTSCAN": "720", "SCANS": "720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-4e5ebb326193e2292522"}, "peaks": [[59.0131, 33.0], [71.013298, 15.0], [72.992599, 15.0], [75.008202, 259.0], [88.987701, 23.0], [89.024101, 61.0], [117.019302, 25.0], [135.029999, 999.0], [136.033203, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 185.1053 Da; putative annotation: N/A; putative formula: C9H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV2_2:scan:1789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322260", "EXTRACTSCAN": "721", "SCANS": "721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m93-1963000000-939d8867858b302893a5"}, "peaks": [[65.559998, 29.0], [67.136101, 31.0], [68.265099, 33.0], [72.952599, 32.0], [74.0233, 99.0], [84.345802, 30.0], [86.023598, 77.0], [88.420799, 27.0], [95.0271, 27.0], [99.054604, 63.0], [112.378998, 29.0], [128.034302, 605.0], [143.044495, 999.0], [146.044205, 79.0], [153.065903, 70.0], [160.0056, 357.0], [167.044907, 55.0], [177.033203, 172.0], [179.045105, 287.0], [185.054901, 71.0], [197.055603, 86.0], [210.086502, 388.0], [228.098694, 39.0], [254.077393, 551.0], [260.08609, 38.0], [272.087189, 694.0], [273.090393, 43.0], [288.066498, 182.0], [306.078491, 996.0], [307.081604, 51.0], [372.147095, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 146.0695 Da; putative annotation: N/A; putative formula: C5H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D79_NEG:scan:3945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322261", "EXTRACTSCAN": "722", "SCANS": "722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-22b1562def701a942433"}, "peaks": [[72.0084, 13.0], [81.045197, 18.0], [93.045197, 108.0], [108.055901, 13.0], [109.039902, 23.0], [110.071701, 35.0], [113.035004, 13.0], [127.050499, 41.0], [131.045502, 24.0], [132.048706, 17.0], [136.050797, 36.0], [137.034805, 103.0], [145.061096, 92.0], [146.064407, 11.0], [154.061295, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 465.0277 Da; putative annotation: N/A; putative formula: C22H15N3O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322262", "EXTRACTSCAN": "723", "SCANS": "723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5190100000-edfd50572392d5d801e2"}, "peaks": [[79.956703, 404.0], [80.9646, 274.0], [81.9524, 10.0], [92.081299, 48.0], [119.049896, 12.0], [132.045303, 105.0], [136.922394, 68.0], [148.076401, 16.0], [176.071701, 44.0], [212.002197, 999.0], [213.005005, 84.0], [213.998001, 15.0], [223.0616, 13.0], [261.008606, 13.0], [267.958496, 20.0], [300.018005, 48.0], [375.130493, 11.0], [446.994293, 208.0], [447.994995, 18.0], [503.987915, 10.0], [663.467896, 10.0], [675.969971, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 59.8707 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_53_EMR_04_9_DC_Hilic_neg-EMR_04_9_DC:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322263", "EXTRACTSCAN": "724", "SCANS": "724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-f8fa669a412925f0ca32"}, "peaks": [[41.004101, 36.0], [43.0191, 37.0], [59.014198, 165.0], [71.013397, 213.0], [83.014999, 17.0], [89.024399, 238.0], [101.024399, 460.0], [119.033401, 71.0], [122.092903, 41.0], [136.934998, 87.0], [151.060394, 999.0], [154.942307, 93.0], [156.944397, 23.0], [165.055405, 96.0], [167.147003, 121.0], [193.022995, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307441 Isofraxidin (delta mass: 354.1135 Da; putative annotation: N/A; putative formula: C19H19N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ac.mi._1-D,7_01_16843:scan:614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322264", "EXTRACTSCAN": "725", "SCANS": "725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0090000000-2101815bd83bec288d78"}, "peaks": [[190.994293, 121.0], [206.019394, 999.0], [207.023499, 131.0], [208.021194, 20.0], [220.250504, 11.0], [221.042999, 871.0], [222.044296, 82.0], [223.050003, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Cinnamoylglycine (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001_134-17:scan:901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322265", "EXTRACTSCAN": "726", "SCANS": "726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0980000000-fcbe47eb6e56f88dbece"}, "peaks": [[59.112598, 14.0], [60.433399, 16.0], [60.436199, 51.0], [105.038399, 15.0], [117.069397, 82.0], [130.064804, 101.0], [132.080002, 23.0], [148.520493, 14.0], [154.5569, 13.0], [160.075806, 875.0], [204.066101, 999.0], [204.587906, 16.0], [228.123596, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Hydroxyphenyllactic acid (delta mass: 82.0034 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_E1_F2:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322266", "EXTRACTSCAN": "727", "SCANS": "727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-84fedf3c96d8d09d8bde"}, "peaks": [[53.226601, 25.0], [53.246601, 23.0], [57.415001, 27.0], [58.745602, 23.0], [62.4687, 25.0], [65.236298, 28.0], [69.685997, 27.0], [70.269501, 26.0], [72.992599, 67.0], [95.620903, 25.0], [103.655602, 27.0], [119.050003, 249.0], [133.257706, 28.0], [134.037003, 44.0], [134.872498, 26.0], [135.044907, 432.0], [144.313797, 22.0], [146.270798, 27.0], [150.412994, 23.0], [157.026505, 30.0], [163.039703, 472.0], [172.418198, 24.0], [172.8405, 24.0], [173.456207, 68.0], [173.464798, 48.0], [177.755402, 27.0], [181.050201, 999.0], [181.059601, 39.0], [199.227905, 23.0], [203.032196, 193.0], [206.930496, 27.0], [209.325897, 26.0], [220.645004, 25.0], [221.043396, 35.0], [256.49649, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU027952 Nilutamide|5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:7548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322267", "EXTRACTSCAN": "728", "SCANS": "728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-0093000000-fdc539433da80f647d48"}, "peaks": [[84.045303, 36.0], [202.011902, 27.0], [205.023102, 711.0], [273.049286, 999.0], [301.031799, 54.0], [316.055298, 657.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 470.3382 Da; putative annotation: N/A; putative formula: C34H46O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:2166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322268", "EXTRACTSCAN": "729", "SCANS": "729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9805003000-f0a6d62f09328025441d"}, "peaks": [[57.032902, 60.0], [59.010201, 50.0], [59.012402, 582.0], [63.745701, 55.0], [71.012299, 460.0], [78.850899, 62.0], [81.951797, 57.0], [84.314003, 60.0], [87.435303, 60.0], [89.022903, 770.0], [99.841003, 54.0], [101.022797, 265.0], [112.9841, 63.0], [113.022797, 138.0], [115.0746, 72.0], [119.033501, 245.0], [125.059402, 80.0], [125.095596, 263.0], [126.098801, 62.0], [144.397293, 75.0], [158.476395, 61.0], [161.045105, 90.0], [171.100296, 82.0], [179.054703, 325.0], [187.096603, 210.0], [242.533401, 68.0], [297.243286, 137.0], [337.798889, 72.0], [339.200104, 999.0], [354.300812, 184.0], [355.303986, 141.0], [589.255981, 226.0], [649.279785, 406.0], [649.409912, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 224.0526 Da; putative annotation: N/A; putative formula: C12H8N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322269", "EXTRACTSCAN": "730", "SCANS": "730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-c3c50bf445b263373297"}, "peaks": [[55.0233, 22.0], [59.0182, 25.0], [75.010399, 43.0], [101.026604, 33.0], [115.053902, 39.0], [116.051399, 85.0], [129.058197, 30.0], [130.065704, 121.0], [132.044998, 216.0], [146.065308, 36.0], [157.052902, 80.0], [158.060196, 999.0], [159.061295, 17.0], [174.054001, 44.0], [202.0522, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 79.9259 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:3669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322270", "EXTRACTSCAN": "731", "SCANS": "731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2900000000-b48351e654f4f6754a02"}, "peaks": [[72.991798, 129.0], [78.917603, 329.0], [78.957802, 25.0], [123.043999, 37.0], [133.028503, 45.0], [135.044098, 111.0], [161.023499, 999.0], [179.034195, 173.0], [197.044998, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 370.1615 Da; putative annotation: N/A; putative formula: C18H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322271", "EXTRACTSCAN": "732", "SCANS": "732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9511000000-c15a5892f3b3c1a58203"}, "peaks": [[51.245499, 63.0], [55.356098, 61.0], [59.009899, 83.0], [59.012501, 999.0], [59.069401, 69.0], [61.986801, 69.0], [64.309898, 65.0], [66.227097, 69.0], [71.012299, 576.0], [72.991898, 96.0], [73.028099, 120.0], [83.0121, 109.0], [85.027901, 174.0], [86.996498, 80.0], [87.007301, 76.0], [89.022903, 852.0], [91.796303, 173.0], [91.802498, 331.0], [101.023102, 735.0], [113.023399, 341.0], [114.194, 72.0], [116.9272, 92.0], [119.033501, 381.0], [137.022598, 90.0], [147.269806, 72.0], [161.044403, 199.0], [163.112, 70.0], [164.719193, 76.0], [179.055099, 224.0], [181.475006, 73.0], [181.703598, 74.0], [207.1017, 131.0], [221.065704, 429.0], [225.112396, 109.0], [377.032715, 74.0], [383.539612, 72.0], [387.166992, 350.0], [441.647308, 73.0], [489.500214, 69.0], [526.492188, 95.0], [549.219482, 166.0], [575.173584, 78.0], [614.728271, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 224.0678 Da; putative annotation: N/A; putative formula: C8H4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322272", "EXTRACTSCAN": "733", "SCANS": "733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-f18df6c7961e6511060c"}, "peaks": [[121.028297, 12.0], [133.028198, 24.0], [134.035995, 26.0], [135.044006, 47.0], [137.0233, 51.0], [139.038696, 16.0], [161.0233, 90.0], [178.026199, 22.0], [193.049805, 999.0], [194.053604, 10.0], [225.075897, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 202.0849 Da; putative annotation: N/A; putative formula: C10H18S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_A2_374:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322273", "EXTRACTSCAN": "734", "SCANS": "734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-3b83540a7d14475f3b76"}, "peaks": [[59.013, 103.0], [71.0131, 105.0], [73.028801, 35.0], [85.0289, 15.0], [89.023903, 54.0], [101.024002, 57.0], [119.034599, 13.0], [163.060699, 11.0], [181.071594, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 170.0108 Da; putative annotation: N/A; putative formula: C3H3N6OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322274", "EXTRACTSCAN": "735", "SCANS": "735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-84dec8f649887c983a9e"}, "peaks": [[70.030197, 12.0], [72.009399, 12.0], [95.025497, 21.0], [113.036201, 286.0], [114.020203, 132.0], [131.046799, 999.0], [132.030899, 11.0], [255.000305, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydrophaseic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322275", "EXTRACTSCAN": "736", "SCANS": "736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0391000000-8e28d687ada3f373ad71"}, "peaks": [[57.0331, 30.0], [59.012001, 17.0], [65.037804, 11.0], [83.048698, 32.0], [87.007202, 33.0], [111.043602, 28.0], [111.079498, 15.0], [121.064003, 13.0], [123.080101, 176.0], [137.095306, 12.0], [139.074997, 22.0], [145.101105, 26.0], [151.074799, 17.0], [153.090897, 30.0], [169.085495, 13.0], [169.100693, 20.0], [171.116806, 229.0], [189.127701, 80.0], [201.127502, 106.0], [207.138397, 59.0], [219.138306, 56.0], [237.149094, 391.0], [281.139313, 999.0], [303.122314, 37.0], [349.127289, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00676 Naringenin (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104RZM_SKWA-24-3-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run461:scan:930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322276", "EXTRACTSCAN": "737", "SCANS": "737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0290100000-33996fc778499f7c6e6b"}, "peaks": [[93.034401, 34.0], [107.014198, 16.0], [116.037697, 10.0], [119.050201, 71.0], [151.003601, 183.0], [163.004196, 10.0], [165.019302, 12.0], [177.019196, 14.0], [271.061401, 999.0], [313.073486, 16.0], [313.107513, 16.0], [433.124207, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 224.0682 Da; putative annotation: N/A; putative formula: C11H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:2010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322277", "EXTRACTSCAN": "738", "SCANS": "738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9421000000-885a9b1b3e3ce1b48c04"}, "peaks": [[58.5345, 158.0], [59.012501, 874.0], [68.996696, 450.0], [69.033501, 215.0], [69.286697, 999.0], [71.012497, 539.0], [85.028297, 173.0], [89.023201, 413.0], [93.033203, 226.0], [96.780296, 416.0], [101.023003, 690.0], [112.809097, 193.0], [113.023003, 267.0], [119.033401, 271.0], [121.027397, 183.0], [130.085693, 249.0], [143.3405, 160.0], [143.956406, 174.0], [179.054794, 212.0], [223.059692, 451.0], [237.041199, 173.0], [237.091095, 426.0], [238.057098, 159.0], [311.581085, 205.0], [319.61911, 177.0], [393.192291, 317.0], [564.788086, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 504.1686 Da; putative annotation: N/A; putative formula: C31H24N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:97", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322278", "EXTRACTSCAN": "739", "SCANS": "739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9600010000-f33d7511db8040403bc0"}, "peaks": [[55.017899, 16.0], [57.033798, 20.0], [59.0131, 832.0], [71.013, 744.0], [72.992401, 24.0], [73.028503, 82.0], [83.013496, 40.0], [85.028801, 112.0], [87.008202, 78.0], [89.024101, 999.0], [95.013496, 57.0], [97.029404, 50.0], [99.008598, 26.0], [101.0243, 609.0], [111.008301, 17.0], [113.024597, 516.0], [115.039902, 15.0], [119.034897, 232.0], [125.024399, 36.0], [129.018494, 20.0], [131.035004, 67.0], [143.035095, 131.0], [149.044907, 32.0], [153.055695, 23.0], [161.022995, 20.0], [161.044403, 269.0], [179.055603, 363.0], [221.066895, 120.0], [263.076385, 16.0], [323.100586, 140.0], [341.1073, 97.0], [383.115112, 20.0], [503.166199, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 146.0506 Da; putative annotation: N/A; putative formula: C5H10N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:4725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322279", "EXTRACTSCAN": "740", "SCANS": "740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2901000000-1acb6005f79dbf81cda8"}, "peaks": [[59.0131, 19.0], [71.013298, 13.0], [73.0289, 10.0], [85.029198, 145.0], [87.008499, 26.0], [93.034401, 66.0], [109.029701, 13.0], [111.044998, 23.0], [127.040199, 31.0], [171.030396, 14.0], [173.045593, 29.0], [191.056107, 999.0], [255.048904, 13.0], [337.077606, 17.0], [337.108185, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactose (delta mass: 304.1309 Da; putative annotation: N/A; putative formula: C12H25N4O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096973_n:scan:991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322280", "EXTRACTSCAN": "741", "SCANS": "741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-9102000000-5f3206c1ff83c374b27e"}, "peaks": [[55.310501, 41.0], [59.009602, 56.0], [59.012402, 809.0], [61.768501, 45.0], [65.847099, 52.0], [71.009102, 67.0], [71.012398, 702.0], [77.265297, 46.0], [80.963699, 543.0], [83.797203, 59.0], [85.027702, 55.0], [86.125801, 47.0], [87.007301, 62.0], [89.023003, 999.0], [101.023102, 98.0], [113.022797, 99.0], [123.080299, 59.0], [131.033493, 108.0], [135.0448, 62.0], [149.045105, 60.0], [149.059204, 62.0], [152.046097, 53.0], [155.106201, 56.0], [167.070602, 87.0], [229.220901, 55.0], [244.110504, 165.0], [288.100586, 115.0], [303.125, 216.0], [333.134705, 742.0], [351.145996, 118.0], [359.089203, 55.0], [461.325012, 72.0], [483.191498, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 302.1153 Da; putative annotation: N/A; putative formula: C12H23N4O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097058_n:scan:709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322281", "EXTRACTSCAN": "742", "SCANS": "742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9442000000-2694b7866605aeadd5bc"}, "peaks": [[58.9403, 147.0], [59.012299, 717.0], [67.2062, 148.0], [67.484299, 199.0], [71.012398, 527.0], [89.022903, 999.0], [96.967796, 181.0], [97.562302, 163.0], [101.023201, 226.0], [109.399002, 204.0], [113.023003, 194.0], [123.747299, 197.0], [126.662201, 201.0], [151.373199, 174.0], [156.333603, 179.0], [179.055405, 204.0], [203.366806, 175.0], [241.052002, 214.0], [270.089203, 288.0], [271.097504, 261.0], [285.406586, 205.0], [286.085114, 292.0], [301.108795, 726.0], [308.157898, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: biotin|5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (delta mass: 226.17 Da; putative annotation: N/A; putative formula: C11H23N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:3708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322282", "EXTRACTSCAN": "743", "SCANS": "743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190100000-494ba1b1aeebd5c0e48c"}, "peaks": [[100.040703, 13.0], [122.097801, 11.0], [156.086197, 13.0], [165.104004, 18.0], [166.087997, 65.0], [199.091599, 23.0], [200.076004, 137.0], [209.093994, 23.0], [243.081802, 999.0], [469.250793, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 162.0542 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_22_HILICneg:scan:13242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322283", "EXTRACTSCAN": "744", "SCANS": "744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9416000000-64eb9c2b04fff957ea5b"}, "peaks": [[41.831001, 99.0], [46.568199, 103.0], [47.782501, 108.0], [59.014099, 437.0], [65.468201, 105.0], [70.054199, 116.0], [71.014198, 409.0], [89.025101, 344.0], [101.024696, 181.0], [113.024597, 150.0], [119.035202, 225.0], [179.057404, 350.0], [229.708298, 112.0], [240.829605, 105.0], [300.966003, 95.0], [340.027313, 108.0], [341.108398, 999.0], [503.158905, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 415.1398 Da; putative annotation: N/A; putative formula: C18H26NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_59.48:scan:469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322284", "EXTRACTSCAN": "745", "SCANS": "745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-675aa94d57a5f6072251"}, "peaks": [[183.013397, 11.0], [197.026505, 17.0], [311.163086, 16.0], [325.182587, 999.0], [326.184113, 63.0], [390.243286, 21.0], [590.129883, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of myricetin-3-O-hexoside (delta mass: 961.1825 Da; putative annotation: N/A; putative formula: C33H43N11O15S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1440.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_RC2_01_2976:scan:182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322285", "EXTRACTSCAN": "746", "SCANS": "746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0006900000-15e013f5bbca05f44a45"}, "peaks": [[178.997498, 12.0], [270.015686, 10.0], [271.023499, 28.0], [287.017609, 20.0], [316.02359, 713.0], [317.029114, 161.0], [318.031311, 30.0], [479.084686, 999.0], [480.087494, 217.0], [481.088806, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 42.0099 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322286", "EXTRACTSCAN": "747", "SCANS": "747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9110000000-ebe00b6f866980d310e2"}, "peaks": [[50.512001, 93.0], [55.108799, 95.0], [59.012501, 724.0], [61.557201, 89.0], [69.892998, 299.0], [69.897102, 190.0], [71.012299, 538.0], [73.028297, 131.0], [80.963799, 126.0], [85.028, 248.0], [89.023102, 999.0], [101.022903, 254.0], [113.022903, 210.0], [164.893494, 125.0], [183.359207, 108.0], [220.844696, 190.0], [221.065308, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_7_HILICneg:scan:13795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322287", "EXTRACTSCAN": "748", "SCANS": "748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-9523000000-d753a4135348b354169b"}, "peaks": [[59.014198, 999.0], [71.014099, 333.0], [89.004997, 249.0], [89.024803, 313.0], [101.024803, 411.0], [119.034897, 289.0], [126.043503, 253.0], [174.290497, 259.0], [221.069794, 244.0], [293.486115, 260.0], [395.12381, 256.0], [395.204193, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 188.0581 Da; putative annotation: N/A; putative formula: C10H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-ACR12e:scan:6278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322288", "EXTRACTSCAN": "749", "SCANS": "749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2c-1932000000-aa24e7704c94bb167775"}, "peaks": [[58.028198, 35.0], [74.023003, 187.0], [74.026802, 16.0], [82.028, 14.0], [86.018303, 11.0], [86.023003, 83.0], [87.054703, 15.0], [90.000397, 21.0], [92.191299, 15.0], [99.054604, 109.0], [101.070396, 31.0], [107.059898, 15.0], [111.054802, 11.0], [120.010803, 17.0], [125.033997, 22.0], [127.049797, 30.0], [128.033707, 644.0], [135.054092, 12.0], [135.759598, 12.0], [137.070007, 11.0], [141.065506, 39.0], [143.044693, 987.0], [143.056503, 19.0], [145.059998, 34.0], [146.044098, 90.0], [153.065506, 69.0], [160.005798, 317.0], [166.097, 40.0], [167.044495, 72.0], [167.081497, 32.0], [170.031998, 17.0], [171.076202, 18.0], [177.032806, 104.0], [179.044693, 225.0], [181.060196, 30.0], [184.107895, 14.0], [185.055603, 46.0], [187.050293, 129.0], [192.076096, 21.0], [197.055298, 39.0], [198.086502, 17.0], [210.087402, 260.0], [213.0336, 15.0], [242.077194, 34.0], [254.077606, 305.0], [272.06601, 12.0], [272.088501, 459.0], [272.118988, 18.0], [288.065704, 109.0], [306.076111, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_D3:scan:78", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322289", "EXTRACTSCAN": "750", "SCANS": "750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9702000000-bfe1d1b699c57348422f"}, "peaks": [[59.0131, 514.0], [71.0131, 416.0], [72.992401, 12.0], [73.028801, 20.0], [83.013199, 12.0], [85.028801, 37.0], [87.008202, 44.0], [89.023903, 999.0], [95.013397, 26.0], [101.024101, 386.0], [112.985397, 13.0], [113.0243, 322.0], [119.034798, 342.0], [125.0243, 12.0], [131.034897, 63.0], [143.034805, 102.0], [149.045197, 36.0], [161.045502, 105.0], [179.056, 344.0], [203.092606, 37.0], [204.0961, 52.0], [341.108795, 692.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Decanedioic acid (delta mass: 139.1361 Da; putative annotation: N/A; putative formula: C9H17N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample11_1295_Pellet_DublNEG:scan:1944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322290", "EXTRACTSCAN": "751", "SCANS": "751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-0932000000-c0d4f3485b7cf3870683"}, "peaks": [[57.033501, 41.0], [111.080597, 32.0], [137.095993, 14.0], [139.112, 999.0], [183.082504, 12.0], [183.102097, 534.0], [201.112793, 536.0], [340.249512, 393.0], [340.296906, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 565.2312 Da; putative annotation: N/A; putative formula: C31H35NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1129.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_RC2_01_8476:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322291", "EXTRACTSCAN": "752", "SCANS": "752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0922080000-f2899fdcea8c50f3dfe3"}, "peaks": [[95.050797, 38.0], [101.025299, 26.0], [127.0401, 993.0], [128.0466, 11.0], [147.046494, 10.0], [149.022903, 29.0], [149.060898, 36.0], [159.045502, 29.0], [161.0578, 24.0], [162.0569, 54.0], [201.056198, 12.0], [204.067902, 10.0], [220.098907, 157.0], [230.0811, 35.0], [272.094391, 96.0], [290.101898, 11.0], [300.088013, 94.0], [300.126801, 49.0], [332.117401, 68.0], [370.130798, 28.0], [384.148407, 39.0], [402.158691, 84.0], [403.161285, 14.0], [564.210022, 999.0], [565.211975, 161.0], [566.211792, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 334.2152 Da; putative annotation: N/A; putative formula: C21H34O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B12_Apple_Apple2:scan:2911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322292", "EXTRACTSCAN": "753", "SCANS": "753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9727000000-e5c31a87e871eeddf533"}, "peaks": [[57.033699, 16.0], [59.013199, 338.0], [71.0131, 304.0], [72.9925, 22.0], [73.028999, 11.0], [83.050201, 20.0], [85.028999, 24.0], [87.008301, 23.0], [89.0242, 444.0], [95.013199, 16.0], [97.065399, 18.0], [101.0243, 106.0], [108.021202, 11.0], [111.081596, 33.0], [113.024498, 114.0], [115.075897, 17.0], [119.0345, 52.0], [123.0457, 136.0], [123.081802, 11.0], [125.097, 100.0], [129.091904, 11.0], [131.035095, 20.0], [136.053101, 13.0], [139.112793, 13.0], [141.091507, 17.0], [143.035004, 41.0], [153.091293, 14.0], [161.024597, 16.0], [161.046097, 46.0], [171.102997, 45.0], [173.081604, 12.0], [179.057297, 135.0], [179.106598, 20.0], [185.117996, 13.0], [187.097702, 50.0], [201.112503, 23.0], [209.118301, 16.0], [215.071106, 12.0], [219.032104, 11.0], [246.161697, 137.0], [261.187714, 21.0], [269.140289, 12.0], [289.071686, 14.0], [290.152313, 34.0], [301.073486, 18.0], [305.173187, 23.0], [307.190796, 11.0], [331.191589, 13.0], [333.207489, 999.0], [513.288818, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hydroferulic acid (delta mass: 95.9879 Da; putative annotation: N/A; putative formula: C3HN2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:2229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322293", "EXTRACTSCAN": "754", "SCANS": "754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0900000000-f050fb151a5d1e347e76"}, "peaks": [[44.996201, 21.0], [59.007801, 42.0], [61.981899, 21.0], [71.048798, 11.0], [72.9869, 21.0], [87.042, 11.0], [92.990799, 11.0], [108.017899, 11.0], [113.017303, 11.0], [119.043503, 53.0], [121.028297, 32.0], [122.033798, 11.0], [123.038803, 32.0], [124.013496, 11.0], [134.030396, 21.0], [135.039398, 123.0], [135.632904, 11.0], [136.047302, 737.0], [139.060394, 11.0], [140.006607, 11.0], [142.990707, 21.0], [147.030304, 11.0], [149.056702, 21.0], [150.019104, 11.0], [151.076096, 75.0], [162.013504, 11.0], [175.035904, 11.0], [177.042297, 32.0], [180.041199, 21.0], [192.000702, 11.0], [194.473999, 11.0], [195.062393, 999.0], [201.035202, 11.0], [202.020798, 11.0], [207.065796, 11.0], [217.075195, 11.0], [231.050507, 11.0], [243.061096, 21.0], [247.063004, 11.0], [271.112305, 11.0], [272.999298, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 206.0574 Da; putative annotation: N/A; putative formula: C5H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322294", "EXTRACTSCAN": "755", "SCANS": "755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-33af874eb15a1e7c916d"}, "peaks": [[121.027802, 13.0], [133.028305, 47.0], [134.036102, 33.0], [135.043701, 12.0], [137.023193, 51.0], [139.038696, 21.0], [161.023193, 96.0], [178.026703, 22.0], [179.034302, 16.0], [193.049698, 999.0], [206.057693, 31.0], [207.065506, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Phe (delta mass: 264.1471 Da; putative annotation: N/A; putative formula: C14H20N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_04_serum_04_1775:scan:587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322295", "EXTRACTSCAN": "756", "SCANS": "756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0390000000-ea8f7bcda2e49492fd66"}, "peaks": [[91.055199, 36.0], [115.087601, 284.0], [147.045197, 89.0], [164.071793, 54.0], [173.471207, 10.0], [202.078796, 52.0], [219.150101, 38.0], [263.140106, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glucosamine 6-sulfate CollisionEnergy:102040 (delta mass: 260.0406 Da; putative annotation: N/A; putative formula: C8H4N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4H:scan:873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322296", "EXTRACTSCAN": "757", "SCANS": "757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-1690000000-2c591c6daf6a65508f1f"}, "peaks": [[54.0294, 17.0], [55.056599, 17.0], [56.1189, 17.0], [62.0574, 18.0], [62.184502, 20.0], [96.959801, 140.0], [101.381401, 19.0], [101.4757, 19.0], [109.335999, 18.0], [138.9655, 18.0], [138.970398, 222.0], [139.358994, 17.0], [162.466797, 18.0], [164.503693, 20.0], [166.0728, 20.0], [168.980499, 39.0], [173.458405, 228.0], [198.991501, 624.0], [199.994995, 266.0], [258.028687, 999.0], [258.044586, 38.0], [259.032104, 884.0], [262.838104, 19.0], [272.312012, 22.0], [280.879303, 18.0], [457.469513, 21.0], [472.577087, 18.0], [486.503815, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 234.1065 Da; putative annotation: N/A; putative formula: C8H19N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_H1-H12_NEG:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322297", "EXTRACTSCAN": "758", "SCANS": "758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9250000000-a04aee772ab6b071939c"}, "peaks": [[78.959, 96.0], [96.964203, 36.0], [96.965797, 51.0], [96.969101, 999.0], [138.979507, 70.0], [168.990005, 74.0], [173.518097, 46.0], [173.527802, 48.0], [199.000595, 135.0], [259.007507, 29.0], [259.021606, 691.0], [260.0271, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 242.0791 Da; putative annotation: N/A; putative formula: C11H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:4363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322298", "EXTRACTSCAN": "759", "SCANS": "759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9700000000-5001f510704a49c4e324"}, "peaks": [[51.504101, 168.0], [55.783001, 140.0], [59.013199, 536.0], [59.996201, 164.0], [71.013298, 830.0], [82.8246, 180.0], [86.5522, 175.0], [89.024101, 999.0], [89.329697, 173.0], [90.324501, 152.0], [101.0242, 282.0], [113.024498, 216.0], [119.034897, 336.0], [123.904297, 166.0], [135.216202, 165.0], [145.029404, 187.0], [156.110794, 194.0], [157.111298, 173.0], [161.024399, 338.0], [162.031998, 295.0], [177.055893, 429.0], [179.056702, 255.0], [241.899399, 183.0], [283.130707, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_D12_n:scan:26", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322299", "EXTRACTSCAN": "760", "SCANS": "760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-2900000000-a5f87dc42ba3e91981e9"}, "peaks": [[61.9869, 493.0], [65.0382, 16.0], [69.033096, 12.0], [71.012398, 34.0], [81.033096, 30.0], [99.043701, 19.0], [109.028099, 225.0], [111.007401, 15.0], [127.038803, 638.0], [153.018295, 18.0], [171.0289, 999.0], [256.007294, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 204.0638 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_10_HILICneg:scan:14278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322300", "EXTRACTSCAN": "761", "SCANS": "761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9830000000-b41224ed9bb784e9f06c"}, "peaks": [[52.186699, 54.0], [54.570499, 63.0], [59.013901, 999.0], [60.0177, 78.0], [70.870399, 63.0], [71.014099, 473.0], [73.029602, 196.0], [83.014, 86.0], [85.029701, 202.0], [89.024498, 644.0], [90.028099, 70.0], [97.0299, 159.0], [101.024696, 521.0], [102.028, 130.0], [113.024902, 426.0], [114.027901, 96.0], [119.035301, 248.0], [121.0401, 79.0], [143.035995, 117.0], [161.046402, 301.0], [162.050095, 128.0], [163.051102, 121.0], [167.196106, 64.0], [179.056, 357.0], [180.059006, 72.0], [181.061996, 122.0], [221.066406, 678.0], [222.069702, 279.0], [223.071396, 397.0], [367.113495, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run306:scan:208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322301", "EXTRACTSCAN": "762", "SCANS": "762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-f23c163ac4d742479cff"}, "peaks": [[59.013699, 38.0], [71.013802, 14.0], [72.992996, 27.0], [75.008598, 316.0], [75.011299, 16.0], [89.0243, 47.0], [117.019302, 17.0], [135.0298, 999.0], [135.035904, 26.0], [135.038895, 22.0], [135.041794, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 388.1219 Da; putative annotation: N/A; putative formula: C19H16N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_46_st2a_FR_3h_5ul_ddms2:scan:1013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322302", "EXTRACTSCAN": "763", "SCANS": "763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-9422000000-5a1dea9a75a64847cf01"}, "peaks": [[57.575199, 106.0], [58.0275, 101.0], [59.012798, 492.0], [59.9711, 100.0], [61.987202, 999.0], [68.406799, 110.0], [71.012703, 381.0], [77.122597, 114.0], [78.704102, 106.0], [85.028297, 107.0], [89.0233, 414.0], [90.331299, 99.0], [93.690002, 110.0], [98.3563, 109.0], [101.023102, 172.0], [105.000397, 122.0], [109.168999, 113.0], [113.023201, 154.0], [119.033699, 155.0], [125.149597, 111.0], [136.096405, 115.0], [162.938705, 148.0], [176.224792, 113.0], [179.055099, 236.0], [185.021301, 140.0], [218.147507, 137.0], [218.154404, 240.0], [240.383194, 122.0], [241.035202, 111.0], [274.613007, 170.0], [280.527802, 115.0], [302.177094, 118.0], [341.107605, 902.0], [646.615112, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 169.9933 Da; putative annotation: N/A; putative formula: CH-2N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322303", "EXTRACTSCAN": "764", "SCANS": "764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-529fb34abe156cca0b59"}, "peaks": [[78.958702, 23.0], [96.969498, 27.0], [134.049301, 11.0], [150.978394, 17.0], [168.989594, 10.0], [192.992996, 12.0], [210.996902, 17.0], [346.053711, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:7221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322304", "EXTRACTSCAN": "765", "SCANS": "765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-6e80aefd64050880cf9c"}, "peaks": [[59.013, 38.0], [109.029198, 14.0], [119.050102, 18.0], [121.029198, 17.0], [135.044907, 12.0], [137.060501, 189.0], [138.063904, 20.0], [169.013901, 10.0], [181.0504, 999.0], [182.053802, 108.0], [298.092987, 14.0], [343.102905, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 212.0091 Da; putative annotation: N/A; putative formula: C6H13O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_9:scan:640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322305", "EXTRACTSCAN": "766", "SCANS": "766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-f00927d47d78600f6288"}, "peaks": [[72.6287, 16.0], [73.027901, 159.0], [83.048698, 11.0], [85.027901, 15.0], [93.0336, 342.0], [99.007896, 76.0], [99.044098, 37.0], [111.044403, 287.0], [129.017807, 33.0], [137.023407, 192.0], [137.0327, 12.0], [143.033905, 66.0], [155.034195, 212.0], [173.044403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Biotin (delta mass: 246.0436 Da; putative annotation: N/A; putative formula: C8H6N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_02:scan:2318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322306", "EXTRACTSCAN": "767", "SCANS": "767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0190000000-d77fbb38e6599978936f"}, "peaks": [[67.611702, 19.0], [68.049202, 24.0], [74.005699, 18.0], [76.001404, 12.0], [112.984497, 52.0], [120.0812, 12.0], [122.096397, 36.0], [156.084396, 29.0], [158.079895, 18.0], [165.1026, 30.0], [166.086502, 175.0], [167.089996, 25.0], [168.092102, 12.0], [197.092606, 12.0], [199.0896, 19.0], [200.0746, 144.0], [201.076004, 29.0], [202.069199, 87.0], [209.092102, 32.0], [243.080795, 999.0], [244.083801, 271.0], [245.076096, 755.0], [489.167786, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Methyluric acid (delta mass: 191.0251 Da; putative annotation: N/A; putative formula: C6H9NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:1938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322307", "EXTRACTSCAN": "768", "SCANS": "768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-244cc10f8ade903bde85"}, "peaks": [[67.956902, 10.0], [110.034698, 57.0], [112.0392, 25.0], [138.029602, 33.0], [156.040405, 15.0], [166.012405, 47.0], [181.035904, 999.0], [190.016907, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 60.1065 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:8995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322308", "EXTRACTSCAN": "769", "SCANS": "769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9521200000-1a8648b6628d7fbf7d23"}, "peaks": [[59.012299, 999.0], [71.012199, 382.0], [72.991699, 63.0], [73.027901, 42.0], [74.023201, 24.0], [75.0131, 13.0], [78.957397, 20.0], [79.955597, 18.0], [80.824799, 15.0], [83.012398, 23.0], [85.028099, 47.0], [87.007202, 37.0], [89.022797, 657.0], [92.435303, 17.0], [93.8274, 17.0], [95.012398, 20.0], [100.902802, 22.0], [101.022697, 340.0], [109.064201, 41.0], [113.022797, 210.0], [119.033203, 302.0], [121.027901, 28.0], [125.023201, 22.0], [131.033096, 28.0], [141.015396, 100.0], [143.0336, 35.0], [149.044098, 23.0], [152.994507, 20.0], [154.994995, 84.0], [156.026703, 45.0], [157.085693, 25.0], [161.044403, 27.0], [176.970398, 22.0], [179.054092, 130.0], [193.046707, 58.0], [194.980499, 31.0], [220.440399, 50.0], [221.152802, 235.0], [236.966599, 118.0], [236.993301, 137.0], [237.110107, 67.0], [239.163696, 26.0], [319.113586, 24.0], [341.106812, 424.0], [401.215607, 787.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100743 5'-Deoxy-5'-Methylthioadenosine|MTA|Vitamin L2|Thiomethyladenosine|5'-S-Methylthioadenosine (delta mass: 46.0094 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-07212018-2:scan:1119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322309", "EXTRACTSCAN": "770", "SCANS": "770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1920000000-60a87c4891f42eb6c18b"}, "peaks": [[79.958099, 57.0], [83.0485, 57.0], [90.017601, 57.0], [91.076103, 57.0], [91.580704, 57.0], [92.025703, 57.0], [107.036797, 172.0], [133.621902, 57.0], [134.048203, 999.0], [134.727295, 57.0], [134.915802, 57.0], [135.050293, 57.0], [135.444305, 57.0], [135.740204, 57.0], [136.532501, 57.0], [136.813004, 57.0], [136.958405, 57.0], [137.553802, 57.0], [139.8965, 57.0], [145.849304, 57.0], [149.398102, 57.0], [158.322296, 57.0], [201.974899, 57.0], [206.881607, 57.0], [233.863098, 57.0], [235.883804, 57.0], [295.128815, 57.0], [295.827606, 57.0], [296.072906, 230.0], [299.278198, 57.0], [302.842102, 57.0], [342.086395, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 45.8304 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097047_n:scan:95", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322310", "EXTRACTSCAN": "771", "SCANS": "771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-5931000000-45bb21991e7a1e82db2f"}, "peaks": [[59.012402, 675.0], [69.740799, 49.0], [71.012497, 538.0], [73.028, 71.0], [82.507004, 49.0], [87.0075, 66.0], [89.023003, 999.0], [97.028702, 89.0], [101.023201, 626.0], [107.922401, 65.0], [112.984299, 165.0], [113.023102, 426.0], [114.988403, 84.0], [119.033897, 359.0], [130.982803, 149.0], [138.999695, 99.0], [143.033997, 174.0], [158.9776, 611.0], [161.044601, 241.0], [164.934204, 169.0], [166.931396, 450.0], [174.955704, 65.0], [179.055405, 500.0], [182.906998, 90.0], [184.511307, 59.0], [206.9254, 71.0], [221.066101, 275.0], [228.951996, 119.0], [232.922195, 238.0], [234.918793, 522.0], [250.271805, 63.0], [250.896896, 172.0], [250.920807, 115.0], [272.959595, 191.0], [319.050995, 78.0], [341.110107, 458.0], [383.786194, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quercetin-3-O-pentoside (delta mass: 608.2106 Da; putative annotation: N/A; putative formula: C34H34N4O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1041.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322311", "EXTRACTSCAN": "772", "SCANS": "772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0008900000-85398a48c093086fa9af"}, "peaks": [[145.029007, 12.0], [151.003403, 12.0], [173.531403, 23.0], [173.550903, 33.0], [178.998199, 11.0], [255.0298, 22.0], [271.024414, 49.0], [300.027008, 763.0], [301.033905, 200.0], [302.037811, 11.0], [433.076813, 999.0], [434.0802, 81.0], [607.203003, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quercetin-3-O-pentoside (delta mass: 434.085 Da; putative annotation: N/A; putative formula: C20H18O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322312", "EXTRACTSCAN": "773", "SCANS": "773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0008900000-7e7e396c74c1a9774bb7"}, "peaks": [[151.003204, 11.0], [173.544006, 29.0], [178.997803, 12.0], [255.029205, 27.0], [271.024292, 45.0], [300.027008, 810.0], [301.033905, 208.0], [302.038696, 10.0], [433.076691, 999.0], [434.079987, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quercetin-3-O-pentoside (delta mass: 522.211 Da; putative annotation: N/A; putative formula: C27H38O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322313", "EXTRACTSCAN": "774", "SCANS": "774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0208900000-b2f725a9a76512333cc8"}, "peaks": [[125.023804, 17.0], [151.002808, 19.0], [173.524094, 10.0], [173.540604, 205.0], [243.0298, 11.0], [255.029999, 23.0], [271.024109, 71.0], [300.0271, 768.0], [301.034088, 210.0], [302.036011, 10.0], [433.077087, 999.0], [434.0802, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 538.1693 Da; putative annotation: N/A; putative formula: C28H31N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322314", "EXTRACTSCAN": "775", "SCANS": "775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-0509800000-d051fbe927722e2345fa"}, "peaks": [[99.442398, 10.0], [102.258102, 12.0], [114.826797, 11.0], [130.193695, 12.0], [149.839096, 14.0], [151.003098, 30.0], [160.883606, 16.0], [168.611099, 12.0], [169.3965, 13.0], [173.5336, 317.0], [173.552597, 230.0], [178.998001, 31.0], [195.103104, 17.0], [255.029907, 25.0], [264.426514, 16.0], [271.023712, 42.0], [300.026611, 513.0], [300.996796, 31.0], [301.033997, 518.0], [302.037598, 41.0], [323.015594, 27.0], [402.088593, 18.0], [447.092194, 999.0], [448.09491, 91.0], [548.203308, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 198.0507 Da; putative annotation: N/A; putative formula: C13H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250MLNEG:scan:621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322315", "EXTRACTSCAN": "776", "SCANS": "776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-d64daa56de7796d745e2"}, "peaks": [[85.064903, 81.0], [107.308197, 10.0], [108.055702, 27.0], [113.059898, 83.0], [115.039101, 208.0], [131.070496, 24.0], [153.077301, 50.0], [157.049896, 38.0], [164.071396, 18.0], [175.060593, 999.0], [197.042206, 13.0], [224.951904, 16.0], [301.130005, 15.0], [373.113007, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-U - 40.0 eV (delta mass: 62.9958 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_85_T10_NEG:scan:3828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322316", "EXTRACTSCAN": "777", "SCANS": "777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-61b9b549f96dbc1aa334"}, "peaks": [[61.986301, 31.0], [61.986801, 93.0], [61.987202, 181.0], [61.987701, 272.0], [61.988201, 261.0], [61.988602, 163.0], [61.989101, 72.0], [69.008102, 41.0], [69.008598, 67.0], [69.009201, 76.0], [69.009697, 53.0], [69.0103, 28.0], [83.0233, 24.0], [83.024002, 44.0], [83.024696, 62.0], [83.025497, 52.0], [83.026199, 31.0], [96.018501, 26.0], [96.019402, 45.0], [96.020302, 58.0], [96.021202, 45.0], [96.022102, 26.0], [110.033997, 25.0], [110.035103, 42.0], [110.036201, 50.0], [110.0373, 36.0], [110.038399, 19.0], [122.0233, 18.0], [138.026398, 39.0], [138.027893, 111.0], [138.029404, 189.0], [138.031006, 239.0], [138.032501, 181.0], [138.034103, 105.0], [138.035599, 33.0], [166.011002, 18.0], [166.013, 25.0], [166.014999, 22.0], [181.024002, 24.0], [181.026398, 29.0], [181.028702, 86.0], [181.031006, 305.0], [181.033295, 636.0], [181.035599, 990.0], [181.037903, 999.0], [181.040207, 647.0], [181.042496, 316.0], [181.0448, 90.0], [181.047104, 29.0], [181.0495, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Trihydroxy-4-(((2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 368.1096 Da; putative annotation: N/A; putative formula: C11H21N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_RA12_01_3158:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322317", "EXTRACTSCAN": "778", "SCANS": "778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901000000-4e90f4663458d894620a"}, "peaks": [[93.0345, 29.0], [134.036697, 97.0], [137.023895, 39.0], [149.059402, 17.0], [155.034897, 46.0], [173.044495, 999.0], [174.046097, 14.0], [193.049698, 187.0], [367.104401, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Gly-Leu (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322318", "EXTRACTSCAN": "779", "SCANS": "779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0419000000-0e5e3393915b9dd79e06"}, "peaks": [[129.102997, 12.0], [130.087204, 440.0], [143.118896, 53.0], [169.098206, 119.0], [187.107697, 12.0], [256.203003, 204.0], [300.192902, 999.0], [312.19339, 22.0], [330.203613, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sildenafil (delta mass: 135.976 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDB_n_4_6_2:scan:1357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322319", "EXTRACTSCAN": "780", "SCANS": "780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0000900000-9429ace9e729bf4e0cc2"}, "peaks": [[112.984497, 12.0], [244.096893, 15.0], [282.112213, 50.0], [285.099609, 68.0], [429.174713, 35.0], [445.167114, 467.0], [473.198608, 999.0], [474.203003, 11.0], [541.1875, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 151.0623 Da; putative annotation: N/A; putative formula: C8H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS20:973_Acetaminophen_glucuronide_NEG:scan:23", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322320", "EXTRACTSCAN": "781", "SCANS": "781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0905000000-16f41b3b2bd4d702756a"}, "peaks": [[85.029701, 37.0], [95.014099, 50.0], [103.003899, 22.0], [113.024498, 750.0], [150.056107, 25.0], [157.014008, 15.0], [169.798599, 18.0], [175.024796, 858.0], [189.0802, 26.0], [308.077393, 39.0], [321.946106, 13.0], [326.087708, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cys-Gly (delta mass: 176.0258 Da; putative annotation: N/A; putative formula: C5H8N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_11:scan:653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322321", "EXTRACTSCAN": "782", "SCANS": "782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1900000000-5df80a9b0b8f7454e1a0"}, "peaks": [[58.0284, 33.0], [71.199997, 20.0], [74.023201, 141.0], [85.039299, 15.0], [99.055298, 120.0], [100.003098, 15.0], [102.000298, 12.0], [131.0448, 21.0], [143.045105, 725.0], [160.006195, 12.0], [175.018097, 111.0], [177.032196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 342.1163 Da; putative annotation: N/A; putative formula: C12H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45RM_BESC-388-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1007:scan:224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322322", "EXTRACTSCAN": "783", "SCANS": "783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-c7df6d7ea16b2ead476a"}, "peaks": [[70.029701, 30.0], [71.025002, 12.0], [72.009003, 13.0], [95.025101, 43.0], [111.020103, 17.0], [113.035698, 328.0], [114.019699, 277.0], [131.046204, 999.0], [131.051895, 18.0], [131.055099, 20.0], [202.078796, 28.0], [341.1091, 36.0], [473.155701, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Methyl-6-oxopyran-3-yl)butanoic acid (delta mass: 546.1732 Da; putative annotation: N/A; putative formula: C40H22N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322323", "EXTRACTSCAN": "784", "SCANS": "784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-2037e501d150534d8444"}, "peaks": [[59.012299, 38.0], [107.085297, 16.0], [109.064697, 38.0], [133.064194, 12.0], [135.043793, 131.0], [151.063004, 15.0], [151.075302, 252.0], [153.054398, 60.0], [177.054306, 53.0], [195.065506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CATECHIN (delta mass: 302.1154 Da; putative annotation: N/A; putative formula: C17H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096961_n:scan:975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322324", "EXTRACTSCAN": "785", "SCANS": "785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0490000000-34d021fa95fa1a3ee12c"}, "peaks": [[59.012402, 14.0], [83.012299, 21.0], [96.968102, 13.0], [97.027802, 23.0], [103.0383, 12.0], [109.028, 84.0], [119.084396, 14.0], [122.035599, 16.0], [123.043602, 49.0], [125.023003, 85.0], [135.044098, 22.0], [135.165207, 12.0], [137.0233, 78.0], [139.0392, 21.0], [142.764297, 12.0], [149.023407, 35.0], [150.030807, 12.0], [151.039001, 46.0], [161.023407, 35.0], [161.059692, 54.0], [162.031296, 27.0], [164.010101, 24.0], [165.018005, 93.0], [171.064606, 13.0], [175.038895, 16.0], [179.033997, 62.0], [181.048706, 13.0], [187.039001, 32.0], [188.047195, 18.0], [197.045105, 27.0], [202.061493, 13.0], [203.070602, 126.0], [205.050201, 138.0], [221.081604, 18.0], [227.073105, 13.0], [239.055893, 12.0], [245.081604, 256.0], [247.061096, 32.0], [257.080505, 17.0], [259.06131, 32.0], [271.062012, 17.0], [273.076904, 18.0], [287.09201, 17.0], [289.071808, 999.0], [301.072388, 34.0], [371.814789, 14.0], [393.139099, 13.0], [437.123413, 118.0], [445.134491, 23.0], [591.186279, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 548.1169 Da; putative annotation: N/A; putative formula: C31H16N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-ACR24b:scan:6035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322325", "EXTRACTSCAN": "786", "SCANS": "786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-6690000000-da86cbb6267f394bef07"}, "peaks": [[57.033001, 37.0], [59.012199, 14.0], [71.012199, 18.0], [84.020103, 27.0], [85.027901, 643.0], [103.002197, 15.0], [111.007202, 12.0], [129.017899, 81.0], [133.012497, 16.0], [147.028595, 83.0], [173.007904, 25.0], [191.018707, 425.0], [193.049805, 11.0], [209.029404, 999.0], [385.077393, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 266.0942 Da; putative annotation: N/A; putative formula: C17H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-ACR12d:scan:6653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322326", "EXTRACTSCAN": "787", "SCANS": "787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-6409010000-96260a278bf300ad03d8"}, "peaks": [[59.0121, 338.0], [69.491798, 50.0], [71.012001, 279.0], [85.028, 79.0], [89.022697, 245.0], [92.190598, 96.0], [96.958397, 144.0], [101.022697, 259.0], [104.686897, 64.0], [113.022797, 177.0], [119.033096, 106.0], [125.022797, 53.0], [134.916, 55.0], [137.446701, 60.0], [157.110107, 59.0], [161.044601, 79.0], [193.049301, 91.0], [209.325897, 62.0], [309.076294, 290.0], [323.092102, 226.0], [324.099701, 320.0], [339.122894, 999.0], [503.318512, 118.0], [521.325317, 66.0], [561.297424, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 666.2894 Da; putative annotation: N/A; putative formula: C26H46N6O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-ACR12d:scan:6917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322327", "EXTRACTSCAN": "788", "SCANS": "788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1290000000-7c17859a9eff198cedc2"}, "peaks": [[85.027802, 212.0], [129.017899, 29.0], [133.012695, 16.0], [147.028503, 22.0], [179.033707, 11.0], [191.018494, 238.0], [209.029297, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 648.2253 Da; putative annotation: N/A; putative formula: C33H36N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-NEB12e:scan:5355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322328", "EXTRACTSCAN": "789", "SCANS": "789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2290000000-845b5df3bfef420c8175"}, "peaks": [[71.0121, 21.0], [85.027802, 222.0], [89.0224, 13.0], [96.958099, 12.0], [101.022598, 12.0], [129.017502, 26.0], [133.013, 17.0], [147.028107, 22.0], [179.033295, 10.0], [179.055099, 18.0], [191.018402, 201.0], [209.029205, 999.0], [221.065399, 24.0], [485.184906, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 534.1015 Da; putative annotation: N/A; putative formula: C27H23N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl2:scan:5944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322329", "EXTRACTSCAN": "790", "SCANS": "790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-009d7f5ad3e065bd2e4d"}, "peaks": [[72.991501, 25.0], [85.027802, 131.0], [101.022697, 13.0], [111.007301, 999.0], [129.018005, 75.0], [135.043503, 17.0], [154.997299, 211.0], [173.007996, 680.0], [179.033798, 55.0], [191.018707, 392.0], [353.051697, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 519.0792 Da; putative annotation: N/A; putative formula: C31H23NO-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322330", "EXTRACTSCAN": "791", "SCANS": "791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9103000000-a0d8ef27ec49fe009c0e"}, "peaks": [[63.360199, 16.0], [71.537598, 14.0], [76.511299, 16.0], [78.959, 999.0], [82.301598, 19.0], [91.868896, 18.0], [96.969597, 289.0], [110.090202, 18.0], [134.047195, 183.0], [138.980804, 27.0], [150.979599, 18.0], [302.500702, 18.0], [346.055511, 421.0], [347.059113, 36.0], [395.161896, 17.0], [720.285828, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Nicotinamide adenine dinucleotide, reduced (delta mass: 97.9813 Da; putative annotation: N/A; putative formula: C4H2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "762.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322331", "EXTRACTSCAN": "792", "SCANS": "792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-6632cf2228b916351953"}, "peaks": [[64.005402, 16.0], [64.0252, 16.0], [78.959099, 999.0], [80.132103, 18.0], [96.969597, 302.0], [111.1614, 17.0], [134.047394, 76.0], [158.9254, 140.0], [191.348404, 18.0], [272.957001, 24.0], [420.514313, 24.0], [595.438721, 22.0], [664.115417, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Phe (delta mass: 339.2523 Da; putative annotation: N/A; putative formula: C18H33N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200509_neg_2:scan:1038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322332", "EXTRACTSCAN": "793", "SCANS": "793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-4022deb6243a9eb2fcdd"}, "peaks": [[91.053703, 13.0], [96.007599, 10.0], [127.050102, 21.0], [128.033798, 27.0], [129.102005, 207.0], [130.0858, 38.0], [141.102097, 19.0], [147.0439, 68.0], [164.070602, 62.0], [233.165695, 27.0], [277.155701, 999.0], [284.125305, 11.0], [616.327515, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine (delta mass: 100.0161 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200517_neg_1:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322333", "EXTRACTSCAN": "794", "SCANS": "794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0690000000-77cbca6ab814c9cd4a45"}, "peaks": [[115.002296, 12.0], [133.014206, 33.0], [134.045898, 34.0], [150.040894, 541.0], [164.0569, 39.0], [192.051804, 53.0], [206.067398, 26.0], [250.0569, 12.0], [282.08429, 999.0], [382.098694, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 280.2034 Da; putative annotation: N/A; putative formula: C17H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:13087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322334", "EXTRACTSCAN": "795", "SCANS": "795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9741000000-427ee172a9dbc5f480a1"}, "peaks": [[55.176601, 79.0], [59.013199, 606.0], [59.124699, 76.0], [60.689499, 89.0], [63.009998, 80.0], [66.788399, 77.0], [69.395401, 86.0], [71.013298, 436.0], [71.044701, 78.0], [83.049797, 137.0], [87.008499, 234.0], [89.024101, 822.0], [100.688202, 110.0], [101.0242, 380.0], [112.985603, 192.0], [113.024399, 217.0], [117.397102, 98.0], [119.035004, 230.0], [121.029701, 150.0], [132.570404, 103.0], [161.045502, 134.0], [166.698105, 102.0], [171.102707, 170.0], [176.025696, 129.0], [179.056, 245.0], [187.839005, 91.0], [251.201294, 999.0], [251.277802, 108.0], [252.204697, 167.0], [323.097687, 145.0], [341.1091, 201.0], [389.586914, 109.0], [468.072388, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 276.2083 Da; putative annotation: N/A; putative formula: C12H29N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:12474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322335", "EXTRACTSCAN": "796", "SCANS": "796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbl-9731100000-4b829323cf3c7511080b"}, "peaks": [[53.629299, 147.0], [56.279701, 142.0], [58.3606, 163.0], [59.011902, 133.0], [59.0131, 926.0], [59.639, 134.0], [67.948601, 160.0], [69.4953, 156.0], [71.013298, 747.0], [73.0289, 241.0], [79.176598, 153.0], [89.024101, 782.0], [91.912697, 256.0], [101.0242, 637.0], [103.882797, 193.0], [112.985603, 289.0], [113.024498, 491.0], [119.034798, 292.0], [125.0242, 242.0], [128.212296, 181.0], [131.182205, 178.0], [144.777405, 171.0], [169.637497, 179.0], [171.102905, 275.0], [187.528793, 196.0], [211.754196, 187.0], [256.589386, 209.0], [293.212006, 999.0], [294.214996, 230.0], [300.997894, 295.0], [322.409485, 181.0], [377.342987, 227.0], [408.949188, 203.0], [424.70459, 220.0], [441.266113, 211.0], [506.93689, 224.0], [556.514221, 227.0], [607.510681, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 312.2652 Da; putative annotation: N/A; putative formula: C19H36O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.374000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:13816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322336", "EXTRACTSCAN": "797", "SCANS": "797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9541000000-3af93ef55ed1f4417052"}, "peaks": [[51.514999, 61.0], [53.143902, 62.0], [54.189899, 66.0], [57.422798, 73.0], [57.756699, 70.0], [58.097599, 63.0], [59.013199, 582.0], [61.027302, 73.0], [65.559196, 76.0], [70.273804, 69.0], [71.013397, 408.0], [76.373901, 73.0], [77.872101, 72.0], [79.302002, 65.0], [80.807098, 72.0], [87.0084, 227.0], [89.0242, 825.0], [91.914703, 172.0], [101.0243, 383.0], [101.346703, 80.0], [112.276901, 74.0], [113.024498, 367.0], [115.920799, 158.0], [119.035004, 335.0], [130.944199, 108.0], [161.045303, 139.0], [165.150208, 69.0], [179.056107, 232.0], [188.812302, 74.0], [203.912796, 82.0], [204.189301, 83.0], [250.480804, 81.0], [267.178009, 82.0], [278.502808, 89.0], [283.263885, 999.0], [284.267792, 282.0], [311.672485, 88.0], [315.614807, 83.0], [323.097992, 179.0], [341.109009, 220.0], [380.840607, 89.0], [434.961487, 94.0], [438.979797, 89.0], [470.130005, 94.0], [520.053101, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Griseophenone B (delta mass: 456.1741 Da; putative annotation: N/A; putative formula: C18H24N12O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8281:scan:449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322337", "EXTRACTSCAN": "798", "SCANS": "798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0029000000-2ffd06fabc2f57730d34"}, "peaks": [[149.025497, 32.0], [167.035507, 14.0], [198.980301, 19.0], [216.994293, 11.0], [239.033295, 58.0], [262.008698, 17.0], [289.998901, 209.0], [305.0224, 999.0], [306.033295, 28.0], [321.990295, 36.0], [337.049194, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 234.0141 Da; putative annotation: N/A; putative formula: C15H6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B8_Apple_Apple1:scan:29", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322338", "EXTRACTSCAN": "799", "SCANS": "799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-f7f06f0ef01ce205e2f0"}, "peaks": [[57.034, 20.0], [59.013199, 37.0], [71.013702, 24.0], [75.0084, 241.0], [85.029503, 18.0], [87.008301, 48.0], [89.0243, 15.0], [99.0084, 75.0], [129.019897, 228.0], [159.029602, 14.0], [177.040604, 29.0], [195.0522, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid - 40.0 eV (delta mass: 210.1252 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:2213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322339", "EXTRACTSCAN": "800", "SCANS": "800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0901000000-042c408b78488c1ded98"}, "peaks": [[57.033901, 26.0], [97.065804, 88.0], [123.082001, 35.0], [125.097198, 999.0], [143.107697, 17.0], [187.097794, 928.0], [290.988586, 13.0], [356.978088, 11.0], [397.221008, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:3386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322340", "EXTRACTSCAN": "801", "SCANS": "801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9300000000-7ec1f32df23c4be1ce0d"}, "peaks": [[58.140499, 141.0], [59.013199, 979.0], [60.016499, 173.0], [61.208199, 139.0], [71.013199, 955.0], [75.190102, 159.0], [89.024101, 999.0], [92.819504, 172.0], [93.710899, 201.0], [101.0242, 353.0], [113.024101, 212.0], [118.980598, 361.0], [131.450607, 181.0], [180.243393, 175.0], [193.897995, 178.0], [239.105301, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Tyr (delta mass: 89.9937 Da; putative annotation: N/A; putative formula: C6H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-2_neg:scan:1177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322341", "EXTRACTSCAN": "802", "SCANS": "802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-d7aef31832c71b655a41"}, "peaks": [[103.055603, 11.0], [114.0606, 16.0], [119.051003, 64.0], [129.104294, 199.0], [147.045807, 26.0], [160.839905, 35.0], [160.854507, 14.0], [163.039993, 17.0], [163.055496, 14.0], [164.070602, 17.0], [177.104401, 12.0], [180.069305, 97.0], [184.010406, 14.0], [187.106003, 36.0], [187.116898, 24.0], [189.104202, 12.0], [221.093399, 174.0], [221.124298, 13.0], [249.162506, 160.0], [292.214386, 19.0], [293.125, 76.0], [293.151611, 999.0], [323.115295, 12.0], [383.056396, 13.0], [383.0979, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 36.4511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000792:scan:2570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322342", "EXTRACTSCAN": "803", "SCANS": "803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1219000000-debc4c31e7ef63244611"}, "peaks": [[59.012402, 54.0], [66.197998, 25.0], [71.012299, 27.0], [89.022797, 79.0], [101.022903, 22.0], [113.0233, 19.0], [119.033501, 44.0], [121.027802, 18.0], [131.033401, 10.0], [143.033905, 19.0], [161.0448, 32.0], [179.055603, 156.0], [197.020996, 24.0], [215.032593, 179.0], [216.035004, 11.0], [255.2323, 25.0], [281.247711, 12.0], [283.265015, 14.0], [341.108002, 999.0], [342.111298, 81.0], [377.086609, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 280.2411 Da; putative annotation: N/A; putative formula: C18H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:1813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322343", "EXTRACTSCAN": "804", "SCANS": "804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-1295000000-cc80a59dab4de6149d39"}, "peaks": [[59.012299, 72.0], [66.197304, 24.0], [71.012199, 42.0], [84.989197, 22.0], [87.0075, 11.0], [89.023102, 127.0], [101.022903, 39.0], [113.023201, 38.0], [119.033997, 56.0], [131.033203, 16.0], [143.033905, 34.0], [152.995193, 13.0], [161.044601, 45.0], [179.055496, 217.0], [255.233704, 26.0], [279.231812, 22.0], [281.247894, 68.0], [282.252594, 44.0], [283.265106, 999.0], [284.266998, 211.0], [293.179413, 30.0], [337.204315, 12.0], [339.200897, 154.0], [339.327911, 20.0], [341.108185, 670.0], [621.295593, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Phe (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D013d0:scan:1022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322344", "EXTRACTSCAN": "805", "SCANS": "805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1709000000-af9eba329280c1334b66"}, "peaks": [[71.023804, 153.0], [91.054001, 78.0], [146.060196, 39.0], [146.960098, 36.0], [147.044296, 147.0], [163.086899, 111.0], [164.070999, 157.0], [174.955399, 155.0], [175.086899, 226.0], [242.943405, 15.0], [250.124496, 26.0], [267.150604, 13.0], [311.140411, 999.0], [312.143585, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Arabitol (delta mass: 43.9687 Da; putative annotation: N/A; putative formula: CS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RM_BESC-133-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run821:scan:520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322345", "EXTRACTSCAN": "806", "SCANS": "806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-66da151a1a13ba4f893c"}, "peaks": [[59.013699, 33.0], [71.013802, 43.0], [89.024399, 55.0], [101.024399, 47.0], [119.035004, 11.0], [131.035004, 11.0], [151.061096, 999.0], [151.0681, 21.0], [151.072098, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptan-3-yl 2-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 132.0446 Da; putative annotation: N/A; putative formula: C4H9N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-38_NEG:scan:1559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322346", "EXTRACTSCAN": "807", "SCANS": "807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000190000-852652f77f2a5f3d9ebb"}, "peaks": [[461.219696, 170.0], [575.255127, 24.0], [593.258118, 999.0], [594.260071, 28.0], [679.235291, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptan-3-yl 2-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 132.0561 Da; putative annotation: N/A; putative formula: C3H9N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-40_NEG:scan:1576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322347", "EXTRACTSCAN": "808", "SCANS": "808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000191000-14db2a11c713eed433f3"}, "peaks": [[461.22171, 135.0], [575.252686, 30.0], [593.262878, 999.0], [679.229126, 164.0], [707.30957, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 229.983 Da; putative annotation: N/A; putative formula: C4H7O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SIR12b:scan:1970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322348", "EXTRACTSCAN": "809", "SCANS": "809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1900000000-be7c40db0cd5e9c48b66"}, "peaks": [[57.032902, 23.0], [78.957497, 11.0], [85.027901, 140.0], [87.007103, 215.0], [92.190697, 12.0], [96.958504, 59.0], [111.007202, 999.0], [129.017899, 77.0], [130.997101, 15.0], [173.007996, 67.0], [191.018707, 927.0], [323.029205, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Malic acid (delta mass: 136.0523 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322349", "EXTRACTSCAN": "810", "SCANS": "810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0900000000-a97553237c38087c35aa"}, "peaks": [[71.012398, 106.0], [72.991699, 31.0], [87.007401, 10.0], [89.023003, 22.0], [115.002403, 502.0], [123.0439, 57.0], [133.013107, 999.0], [140.981796, 23.0], [153.054703, 100.0], [162.055206, 11.0], [269.066589, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 456.3609 Da; putative annotation: N/A; putative formula: C30H48O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A7_Peach_Peach1:scan:3516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322350", "EXTRACTSCAN": "811", "SCANS": "811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9600000000-89ae0311c610e0a163ae"}, "peaks": [[55.342701, 107.0], [59.013199, 771.0], [61.987499, 272.0], [67.227097, 107.0], [68.995003, 190.0], [69.012398, 124.0], [69.8265, 129.0], [71.0131, 684.0], [73.925903, 107.0], [76.066399, 119.0], [89.024101, 999.0], [94.994202, 129.0], [101.024399, 291.0], [111.081802, 177.0], [112.986, 247.0], [113.024696, 251.0], [119.035004, 207.0], [121.855797, 119.0], [125.097298, 251.0], [130.940002, 159.0], [179.055603, 550.0], [187.098206, 254.0], [255.234695, 148.0], [357.388489, 158.0], [454.254089, 161.0], [482.999115, 155.0], [555.504211, 142.0], [635.425598, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 517.4903 Da; putative annotation: N/A; putative formula: C29H59N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.599000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:12944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322351", "EXTRACTSCAN": "812", "SCANS": "812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9662000000-ea49a0ee1fde931f7ebe"}, "peaks": [[53.3414, 44.0], [59.013599, 999.0], [67.570297, 47.0], [71.013603, 466.0], [73.029297, 99.0], [78.958801, 349.0], [81.887497, 56.0], [85.029602, 54.0], [87.008499, 72.0], [89.0242, 763.0], [96.969498, 73.0], [101.0242, 547.0], [108.854301, 50.0], [113.0242, 306.0], [116.361298, 48.0], [119.034798, 266.0], [143.034698, 137.0], [152.995804, 230.0], [161.0457, 128.0], [178.279205, 85.0], [179.056198, 226.0], [198.630005, 46.0], [223.002197, 157.0], [241.012299, 536.0], [242.017303, 65.0], [255.233307, 682.0], [256.236908, 308.0], [280.264801, 149.0], [283.264801, 93.0], [297.041504, 87.0], [303.234009, 380.0], [304.237, 240.0], [391.227386, 139.0], [392.231598, 97.0], [432.507812, 53.0], [440.543488, 55.0], [534.490723, 202.0], [608.633728, 52.0], [772.06073, 64.0], [858.526917, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of guanosine CollisionEnergy:102040 (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1F:scan:1083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322352", "EXTRACTSCAN": "813", "SCANS": "813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0950000000-a9354c30927bbbca3e85"}, "peaks": [[57.014702, 28.0], [67.574402, 29.0], [86.409103, 34.0], [87.831299, 28.0], [104.908897, 29.0], [126.030502, 32.0], [133.014999, 135.0], [150.041901, 999.0], [152.271194, 32.0], [152.541794, 30.0], [162.852097, 31.0], [172.0242, 39.0], [173.455002, 45.0], [173.462997, 75.0], [190.380997, 28.0], [269.061005, 34.0], [282.08429, 862.0], [290.358887, 31.0], [350.370392, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 299.1478 Da; putative annotation: N/A; putative formula: C13H21N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:1961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322353", "EXTRACTSCAN": "814", "SCANS": "814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-18a8da3c98ff7e305eff"}, "peaks": [[85.067497, 35.0], [113.060204, 80.0], [115.0401, 201.0], [129.056198, 15.0], [131.073303, 25.0], [157.0513, 37.0], [174.509094, 16.0], [175.061096, 999.0], [298.136902, 12.0], [430.24939, 12.0], [438.235413, 12.0], [474.251495, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 129.9581 Da; putative annotation: N/A; putative formula: CH-2N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084286:GNPS00001_A2_n:scan:34", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322354", "EXTRACTSCAN": "815", "SCANS": "815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0920000000-6c97a034723d8c31df1f"}, "peaks": [[54.5144, 34.0], [58.1731, 27.0], [60.752602, 31.0], [78.569, 31.0], [80.153297, 36.0], [95.802002, 38.0], [128.049301, 999.0], [129.052902, 35.0], [133.837296, 37.0], [146.960205, 315.0], [172.039597, 548.0], [174.237595, 36.0], [179.056503, 36.0], [203.7258, 36.0], [203.757294, 45.0], [225.550995, 40.0], [238.108002, 48.0], [240.727798, 40.0], [260.774506, 42.0], [267.290985, 33.0], [274.003601, 123.0], [284.973785, 38.0], [286.971313, 42.0], [295.930603, 41.0], [301.998596, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-Adenosyl-homocysteine (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV2_2:scan:992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322355", "EXTRACTSCAN": "816", "SCANS": "816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1902000000-7d390665e9d2d787b36e"}, "peaks": [[50.703999, 12.0], [52.497799, 11.0], [59.822201, 13.0], [71.012299, 25.0], [71.379204, 18.0], [73.568703, 11.0], [74.989502, 34.0], [85.098, 12.0], [85.8181, 13.0], [86.9897, 34.0], [96.959198, 15.0], [129.000305, 21.0], [134.046494, 999.0], [135.050293, 21.0], [176.0383, 45.0], [188.038406, 73.0], [233.016006, 12.0], [248.059296, 70.0], [321.051208, 14.0], [383.11499, 320.0], [384.1203, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 183.0535 Da; putative annotation: N/A; putative formula: C8H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_1:scan:1508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322356", "EXTRACTSCAN": "817", "SCANS": "817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m93-1953000000-1c376637d9f438193332"}, "peaks": [[57.954498, 28.0], [62.7943, 25.0], [68.296204, 26.0], [71.453102, 56.0], [74.0233, 90.0], [86.023598, 71.0], [90.407997, 32.0], [95.2155, 28.0], [99.055603, 35.0], [111.023003, 28.0], [126.494301, 26.0], [128.034195, 645.0], [143.044403, 912.0], [145.059906, 55.0], [146.046005, 101.0], [151.513397, 27.0], [153.065903, 59.0], [158.924698, 41.0], [160.005707, 403.0], [161.010696, 32.0], [167.044907, 49.0], [171.040894, 29.0], [177.032593, 175.0], [179.044495, 317.0], [185.054901, 88.0], [190.026306, 29.0], [197.055603, 72.0], [210.089005, 338.0], [242.077698, 29.0], [254.076797, 592.0], [272.091003, 706.0], [273.090515, 34.0], [288.064789, 197.0], [306.078003, 999.0], [307.081604, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 3.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S026:scan:10694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322357", "EXTRACTSCAN": "818", "SCANS": "818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0900000000-7f30088aa7923dbc3813"}, "peaks": [[102.037804, 206.0], [128.049606, 191.0], [130.066605, 999.0], [130.078003, 78.0], [131.075699, 233.0], [137.058395, 159.0], [174.058594, 718.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_1:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322358", "EXTRACTSCAN": "819", "SCANS": "819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-58bd9bec6fcbbeb529af"}, "peaks": [[85.065903, 86.0], [105.630096, 11.0], [113.060898, 76.0], [115.040001, 216.0], [130.087204, 14.0], [131.071396, 21.0], [146.960999, 19.0], [152.904404, 41.0], [157.050507, 36.0], [174.956299, 45.0], [175.061096, 999.0], [196.894302, 25.0], [243.171204, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Phe (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:2828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322359", "EXTRACTSCAN": "820", "SCANS": "820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0490000000-1eeef7cb8865da9fb44d"}, "peaks": [[91.057602, 13.0], [103.0569, 35.0], [115.086998, 248.0], [119.051498, 22.0], [147.043396, 66.0], [147.0569, 25.0], [160.931396, 26.0], [162.832703, 17.0], [164.074493, 79.0], [208.949097, 30.0], [219.156006, 96.0], [263.138702, 999.0], [321.094788, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Tyr (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:1177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322360", "EXTRACTSCAN": "821", "SCANS": "821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0490000000-28428935c79d123633ec"}, "peaks": [[107.048302, 13.0], [119.051903, 110.0], [129.103897, 260.0], [143.123199, 12.0], [163.0392, 47.0], [180.067001, 123.0], [187.108704, 59.0], [247.146393, 14.0], [249.162399, 176.0], [293.153107, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 59.5311 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000785:scan:2984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322361", "EXTRACTSCAN": "822", "SCANS": "822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2509000000-73ef6790ab2aa9b4067c"}, "peaks": [[59.012402, 57.0], [66.174797, 11.0], [71.012299, 44.0], [89.022797, 155.0], [101.023003, 40.0], [113.0233, 39.0], [119.033501, 80.0], [131.033401, 17.0], [143.034103, 38.0], [149.044601, 11.0], [161.0448, 55.0], [179.055603, 276.0], [341.108093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline (delta mass: 245.0772 Da; putative annotation: N/A; putative formula: C8H7N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322362", "EXTRACTSCAN": "823", "SCANS": "823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-d19d07125ee2a92f86c2"}, "peaks": [[59.013199, 62.0], [71.0131, 12.0], [85.029198, 12.0], [88.040199, 13.0], [100.076797, 51.0], [101.021698, 17.0], [102.0532, 15.0], [114.044403, 12.0], [116.059799, 44.0], [126.040901, 22.0], [144.052994, 999.0], [145.056595, 148.0], [146.057907, 26.0], [163.048401, 33.0], [311.056305, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 37.9746 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_58_EMR_04_75_DM_Hilic_neg-EMR_04_75_DM:scan:1513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322363", "EXTRACTSCAN": "824", "SCANS": "824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0209000000-4578bfc70750bf2ab5fa"}, "peaks": [[59.014099, 25.0], [71.013199, 14.0], [89.023903, 72.0], [101.024498, 29.0], [113.024803, 42.0], [115.004204, 15.0], [119.033798, 112.0], [149.045898, 13.0], [161.045395, 27.0], [163.059601, 14.0], [179.056107, 180.0], [181.070801, 16.0], [189.0392, 20.0], [207.049103, 23.0], [265.147095, 11.0], [342.042694, 15.0], [343.125305, 999.0], [345.127899, 90.0], [380.973602, 34.0], [381.098602, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of naringenin CollisionEnergy:102040 (delta mass: 481.2481 Da; putative annotation: N/A; putative formula: C29H31N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "752.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:33:scan:3668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322364", "EXTRACTSCAN": "825", "SCANS": "825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0690000000-e37e50fea34a4b40b082"}, "peaks": [[83.014503, 23.0], [93.0354, 67.0], [107.015099, 87.0], [119.051102, 213.0], [151.003098, 365.0], [165.0177, 17.0], [169.013, 29.0], [177.017395, 60.0], [271.061615, 999.0], [480.240509, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU091553 Dinoterb|2-tert-butyl-4,6-dinitrophenol (delta mass: 262.0562 Da; putative annotation: N/A; putative formula: C8H6N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE60:scan:4769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322365", "EXTRACTSCAN": "826", "SCANS": "826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0190000000-0019b236d4ee90c951cc"}, "peaks": [[107.086502, 22.0], [150.055893, 18.0], [151.076294, 75.0], [164.071594, 14.0], [166.014496, 12.0], [166.050797, 12.0], [176.035202, 11.0], [178.050797, 25.0], [179.071198, 88.0], [194.0457, 55.0], [207.040894, 601.0], [208.061295, 27.0], [209.069107, 75.0], [224.043793, 35.0], [239.067093, 999.0], [256.0336, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coumatetralyl (delta mass: 314.0914 Da; putative annotation: N/A; putative formula: C17H10N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:4987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322366", "EXTRACTSCAN": "827", "SCANS": "827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-bee97520df5139bc5662"}, "peaks": [[106.042297, 47.0], [119.050003, 19.0], [135.045197, 62.0], [138.031998, 32.0], [141.070908, 208.0], [187.0401, 30.0], [219.081299, 28.0], [245.097305, 13.0], [247.112701, 194.0], [263.107697, 18.0], [291.1026, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000339 Tryptophan (delta mass: 73.9324 Da; putative annotation: N/A; putative formula: CH-2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_c_1_TP0_3:scan:3404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322367", "EXTRACTSCAN": "828", "SCANS": "828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1490000000-094a8427365ba3cb09a7"}, "peaks": [[50.770302, 11.0], [72.009102, 77.0], [74.024696, 97.0], [116.050499, 348.0], [130.065903, 13.0], [142.066101, 86.0], [159.092804, 71.0], [186.055603, 23.0], [192.989502, 16.0], [203.082596, 999.0], [241.039093, 40.0], [277.015503, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 490.365 Da; putative annotation: N/A; putative formula: C27H42N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097179_n:scan:2504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322368", "EXTRACTSCAN": "829", "SCANS": "829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9410100000-938dde04d0e13fc53691"}, "peaks": [[51.822102, 118.0], [53.695099, 135.0], [59.012299, 824.0], [71.012299, 718.0], [76.273003, 141.0], [83.039803, 143.0], [88.157204, 159.0], [89.022903, 999.0], [91.2313, 148.0], [94.9496, 153.0], [101.023201, 248.0], [113.023102, 256.0], [119.033501, 357.0], [161.044205, 197.0], [179.054993, 354.0], [192.378006, 162.0], [227.512802, 207.0], [259.541992, 168.0], [293.713898, 164.0], [428.919495, 166.0], [458.723511, 186.0], [464.149414, 199.0], [484.463989, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 86.0366 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:1416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322369", "EXTRACTSCAN": "830", "SCANS": "830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9100000000-7594de4f6e1e9e0a5c82"}, "peaks": [[59.0126, 999.0], [69.552803, 127.0], [69.612801, 403.0], [69.616699, 260.0], [71.012497, 442.0], [71.493202, 125.0], [85.028297, 332.0], [89.023003, 336.0], [96.775803, 149.0], [96.781197, 244.0], [101.023003, 168.0], [110.095596, 114.0], [136.379196, 137.0], [177.018494, 167.0], [221.008301, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 35.8229 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.879000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_187_EF27-RtExud-NH4NO3-Norig-w5-12h_2__395:scan:1776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322370", "EXTRACTSCAN": "831", "SCANS": "831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9820000000-cad79275cf857e14c043"}, "peaks": [[53.750801, 17.0], [59.009899, 30.0], [59.012798, 757.0], [61.987301, 31.0], [64.590202, 20.0], [71.012901, 768.0], [71.234001, 16.0], [76.415298, 17.0], [83.993401, 19.0], [85.028603, 31.0], [87.008003, 29.0], [89.023697, 999.0], [95.012901, 25.0], [101.023903, 168.0], [104.243896, 21.0], [113.023903, 249.0], [119.034401, 47.0], [122.893501, 515.0], [131.034103, 49.0], [131.253799, 23.0], [143.033997, 137.0], [161.044601, 127.0], [168.885803, 287.0], [179.055099, 411.0], [186.8965, 629.0], [214.879105, 21.0], [215.009399, 140.0], [215.031494, 578.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 83.9594 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2sm_neg:scan:13906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322371", "EXTRACTSCAN": "832", "SCANS": "832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1509000000-da3186c536c96c7ab140"}, "peaks": [[54.437302, 23.0], [78.958199, 67.0], [92.219101, 43.0], [112.811096, 24.0], [134.036301, 28.0], [134.046402, 511.0], [243.170303, 39.0], [328.043213, 999.0], [410.34021, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU115252 Carabersat|N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_499:scan:6436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322372", "EXTRACTSCAN": "833", "SCANS": "833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pt-0792000000-98181ff4e484b61dd37c"}, "peaks": [[91.908203, 19.0], [102.013397, 12.0], [135.045395, 197.0], [135.054993, 14.0], [137.041, 147.0], [138.036102, 252.0], [139.020905, 15.0], [159.045502, 11.0], [160.040604, 637.0], [162.056595, 39.0], [177.072205, 154.0], [217.087708, 46.0], [283.065491, 39.0], [284.072906, 584.0], [285.081085, 14.0], [286.090302, 16.0], [298.088715, 999.0], [320.109589, 148.0], [338.120087, 250.0], [338.1586, 15.0], [356.130615, 82.0], [397.955994, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 244.0774 Da; putative annotation: N/A; putative formula: C12H20O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322373", "EXTRACTSCAN": "834", "SCANS": "834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-0eb11fe0d3c8969851bf"}, "peaks": [[85.064301, 130.0], [88.986603, 28.0], [113.059303, 103.0], [115.038597, 309.0], [128.033905, 10.0], [129.054306, 16.0], [131.070007, 29.0], [142.008606, 13.0], [143.016098, 12.0], [157.049393, 43.0], [175.060104, 999.0], [243.069595, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 287.1125 Da; putative annotation: N/A; putative formula: C12H21N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:18:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322374", "EXTRACTSCAN": "835", "SCANS": "835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1609000000-28b41a1a882b60445a1e"}, "peaks": [[56.5481, 19.0], [65.6987, 15.0], [78.958, 96.0], [87.524101, 14.0], [103.158302, 17.0], [134.046402, 654.0], [142.016205, 17.0], [328.045593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 282.1607 Da; putative annotation: N/A; putative formula: C13H23N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097017_n:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322375", "EXTRACTSCAN": "836", "SCANS": "836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-9735103000-c0ea414b2dbab707eee2"}, "peaks": [[56.8283, 93.0], [59.012299, 565.0], [65.454697, 86.0], [65.866997, 90.0], [71.012299, 671.0], [72.347702, 104.0], [83.012299, 147.0], [89.022903, 422.0], [99.007004, 140.0], [101.022903, 472.0], [113.023003, 179.0], [119.0336, 300.0], [121.028099, 156.0], [125.0233, 139.0], [133.080994, 105.0], [159.101303, 119.0], [179.055603, 213.0], [195.064499, 142.0], [198.936005, 120.0], [219.548599, 119.0], [253.180801, 655.0], [293.753815, 125.0], [312.794312, 149.0], [323.099213, 207.0], [329.175201, 999.0], [491.227814, 421.0], [623.2724, 786.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 430.3463 Da; putative annotation: N/A; putative formula: C29H42N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098431_n:scan:2205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322376", "EXTRACTSCAN": "837", "SCANS": "837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kii-9310310000-848f547da13dc7d186e9"}, "peaks": [[55.034901, 112.0], [59.012501, 658.0], [67.969597, 103.0], [71.012398, 576.0], [72.772499, 141.0], [72.924797, 115.0], [80.655701, 119.0], [89.022903, 999.0], [101.023102, 373.0], [112.395401, 131.0], [113.023102, 148.0], [119.033897, 264.0], [149.097305, 121.0], [184.378601, 123.0], [211.331604, 122.0], [215.173492, 135.0], [221.417801, 139.0], [353.434509, 144.0], [376.810211, 139.0], [411.327515, 165.0], [429.336914, 828.0], [503.923096, 155.0], [577.634521, 164.0], [609.405884, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Theanine (delta mass: 180.0639 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D95_NEG:scan:2602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322377", "EXTRACTSCAN": "838", "SCANS": "838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-cf51d6d798c5434cfb38"}, "peaks": [[74.024101, 17.0], [84.0448, 48.0], [99.055603, 14.0], [127.0504, 13.0], [127.086899, 17.0], [128.034805, 51.0], [129.102402, 28.0], [155.081802, 411.0], [173.092194, 999.0], [173.464096, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 166.0621 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098467_n:scan:721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322378", "EXTRACTSCAN": "839", "SCANS": "839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9602000000-9d9692ecb34f452f1a66"}, "peaks": [[50.832298, 170.0], [51.054501, 209.0], [52.146702, 203.0], [52.502399, 190.0], [59.012199, 999.0], [60.009399, 229.0], [60.721901, 196.0], [71.012299, 600.0], [75.644402, 220.0], [82.474998, 222.0], [84.552299, 234.0], [85.028099, 506.0], [89.022797, 773.0], [90.226402, 222.0], [99.007103, 304.0], [101.023003, 619.0], [113.022903, 820.0], [119.033501, 319.0], [131.069199, 274.0], [143.034103, 370.0], [161.044601, 369.0], [168.040894, 410.0], [173.650299, 242.0], [183.139603, 248.0], [310.137909, 245.0], [310.755493, 263.0], [323.099304, 334.0], [335.403809, 342.0], [378.894012, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.1065 Da; putative annotation: Sucrose; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_2_HILICneg:scan:13234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322379", "EXTRACTSCAN": "840", "SCANS": "840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9306000000-540aa48d2eab79471f10"}, "peaks": [[49.565899, 52.0], [59.014, 616.0], [71.014, 503.0], [72.017998, 89.0], [85.029503, 75.0], [86.267403, 57.0], [89.024498, 628.0], [90.028397, 105.0], [101.024803, 190.0], [111.684097, 63.0], [112.986298, 93.0], [113.024803, 153.0], [119.035202, 157.0], [162.050507, 59.0], [179.0569, 197.0], [341.110199, 568.0], [342.11261, 999.0], [444.001404, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 176.0695 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample4_1332_SN_125ML_2NEG2:scan:168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322380", "EXTRACTSCAN": "841", "SCANS": "841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cki-9701010000-4046345b8704f2b3624b"}, "peaks": [[51.065399, 184.0], [59.012798, 999.0], [70.021004, 230.0], [71.012901, 817.0], [85.028503, 339.0], [89.023499, 963.0], [96.958702, 271.0], [101.023499, 753.0], [113.023598, 991.0], [119.034103, 610.0], [180.208801, 192.0], [193.070496, 455.0], [224.8116, 380.0], [355.125092, 624.0], [368.756989, 219.0], [517.177429, 456.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 130.0952 Da; putative annotation: N/A; putative formula: C3H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine19_Top10_NEG:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322381", "EXTRACTSCAN": "842", "SCANS": "842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9800000000-27cb05f406f88a21f2e7"}, "peaks": [[57.033901, 85.0], [57.034401, 86.0], [59.013401, 93.0], [59.013802, 87.0], [71.012497, 186.0], [71.013, 331.0], [71.013603, 444.0], [71.014198, 351.0], [71.014801, 200.0], [72.992104, 90.0], [72.992699, 121.0], [72.993301, 117.0], [72.993896, 81.0], [75.007103, 82.0], [75.007698, 174.0], [75.008301, 270.0], [75.008904, 258.0], [75.009598, 158.0], [85.027901, 256.0], [85.028702, 473.0], [85.029404, 666.0], [85.030197, 567.0], [85.030899, 337.0], [85.0317, 126.0], [87.007797, 134.0], [87.008499, 200.0], [87.0093, 179.0], [87.010101, 83.0], [95.013199, 109.0], [95.014099, 198.0], [95.014999, 154.0], [96.959999, 112.0], [96.960899, 110.0], [99.007401, 141.0], [99.0084, 236.0], [99.0093, 252.0], [99.010201, 162.0], [113.022003, 306.0], [113.023102, 582.0], [113.0243, 845.0], [113.025398, 759.0], [113.026604, 469.0], [113.027702, 204.0], [129.088196, 122.0], [129.0896, 398.0], [129.090897, 726.0], [129.0923, 999.0], [129.093704, 821.0], [129.095093, 484.0], [129.096497, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric Acid - 40.0 eV (delta mass: 244.0704 Da; putative annotation: N/A; putative formula: C10H16N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_37_Top10_posneg:scan:1468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322382", "EXTRACTSCAN": "843", "SCANS": "843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-18ab5a59e66b5437e299"}, "peaks": [[69.008499, 15.0], [69.008698, 33.0], [69.009003, 52.0], [69.0093, 57.0], [69.009598, 38.0], [69.009804, 19.0], [96.019302, 21.0], [96.019699, 49.0], [96.020203, 78.0], [96.020599, 88.0], [96.021103, 61.0], [96.0215, 31.0], [97.003899, 12.0], [97.004303, 18.0], [97.004799, 16.0], [97.005203, 10.0], [124.012497, 11.0], [124.013199, 30.0], [124.013901, 95.0], [124.014503, 179.0], [124.015198, 258.0], [124.0158, 231.0], [124.016502, 141.0], [124.017097, 59.0], [124.017799, 14.0], [142.024902, 12.0], [142.025696, 18.0], [142.026505, 17.0], [142.027298, 11.0], [167.015198, 16.0], [167.016296, 18.0], [167.017303, 50.0], [167.018295, 180.0], [167.019302, 487.0], [167.020401, 816.0], [167.021393, 999.0], [167.0224, 739.0], [167.023407, 417.0], [167.024506, 133.0], [167.025497, 37.0], [167.026505, 16.0], [167.027496, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric Acid - 40.0 eV (delta mass: 180.0689 Da; putative annotation: N/A; putative formula: C12H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_87_Top10_posneg:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322383", "EXTRACTSCAN": "844", "SCANS": "844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-4dae56c6893cbbda6166"}, "peaks": [[69.008499, 18.0], [69.008797, 37.0], [69.009003, 57.0], [69.0093, 55.0], [69.009598, 34.0], [69.009804, 15.0], [96.019302, 23.0], [96.019798, 49.0], [96.020203, 76.0], [96.020699, 75.0], [96.021103, 48.0], [96.021599, 22.0], [97.004303, 11.0], [97.004799, 11.0], [124.013199, 32.0], [124.013901, 108.0], [124.014603, 196.0], [124.015198, 269.0], [124.0159, 223.0], [124.016502, 134.0], [124.017197, 51.0], [124.017799, 15.0], [124.019897, 10.0], [142.025803, 11.0], [167.017395, 49.0], [167.018402, 213.0], [167.019394, 532.0], [167.020401, 876.0], [167.0215, 999.0], [167.022507, 702.0], [167.023499, 381.0], [167.024506, 125.0], [167.025604, 46.0], [167.026596, 27.0], [167.027603, 16.0], [179.053894, 15.0], [179.055099, 29.0], [179.056198, 43.0], [179.057297, 39.0], [179.058502, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 194.0428 Da; putative annotation: N/A; putative formula: C6H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322384", "EXTRACTSCAN": "845", "SCANS": "845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-3bac52ce426b4d9d2083"}, "peaks": [[59.013699, 78.0], [71.013802, 53.0], [72.992996, 134.0], [73.029297, 22.0], [85.029404, 32.0], [89.0243, 90.0], [101.024002, 44.0], [103.0037, 110.0], [113.024399, 208.0], [129.019806, 13.0], [131.034805, 100.0], [133.014099, 19.0], [157.013702, 25.0], [163.025299, 24.0], [175.025101, 36.0], [193.035202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 203.079 Da; putative annotation: N/A; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322385", "EXTRACTSCAN": "846", "SCANS": "846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-149d4b031dbe9502476c"}, "peaks": [[59.013599, 57.0], [71.013702, 49.0], [72.992897, 127.0], [73.029099, 18.0], [85.029404, 34.0], [89.0243, 89.0], [101.024399, 48.0], [103.003502, 112.0], [113.0242, 165.0], [129.019302, 23.0], [131.034897, 81.0], [133.014008, 21.0], [142.050507, 13.0], [157.013794, 23.0], [163.024704, 19.0], [175.024704, 43.0], [193.035202, 999.0], [396.11441, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Malic acid (delta mass: 287.0857 Da; putative annotation: N/A; putative formula: C11H18N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:4970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322386", "EXTRACTSCAN": "847", "SCANS": "847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-1900000000-7d9bdc0262cd8a82c02e"}, "peaks": [[71.013397, 181.0], [72.992798, 47.0], [85.607697, 12.0], [87.008301, 12.0], [89.0242, 39.0], [115.0037, 558.0], [133.014297, 999.0], [252.353195, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 282.1829 Da; putative annotation: N/A; putative formula: C16H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:10681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322387", "EXTRACTSCAN": "848", "SCANS": "848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-8900000000-2853879f010ff5750450"}, "peaks": [[58.4557, 97.0], [58.535, 106.0], [59.013199, 579.0], [59.927299, 91.0], [66.908302, 111.0], [71.013298, 553.0], [89.024101, 999.0], [90.1894, 103.0], [100.6623, 103.0], [101.0243, 335.0], [108.752403, 110.0], [112.985802, 132.0], [113.024399, 171.0], [119.035004, 293.0], [125.0243, 126.0], [130.952103, 119.0], [146.938995, 136.0], [147.822693, 111.0], [169.014297, 201.0], [174.956299, 398.0], [179.056, 278.0], [190.928299, 185.0], [209.118393, 146.0], [283.8255, 127.0], [321.616486, 120.0], [415.233398, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 254.1517 Da; putative annotation: N/A; putative formula: C14H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:8157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322388", "EXTRACTSCAN": "849", "SCANS": "849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g70-9821000000-32f76a57ed85213c409b"}, "peaks": [[50.750198, 122.0], [54.255901, 118.0], [59.013, 636.0], [59.0779, 99.0], [61.319801, 121.0], [64.769203, 108.0], [71.0131, 674.0], [71.139999, 154.0], [84.180603, 109.0], [85.028801, 161.0], [89.024002, 999.0], [91.914902, 234.0], [93.238602, 138.0], [99.475899, 125.0], [100.732697, 110.0], [101.0242, 331.0], [112.985199, 131.0], [113.0243, 229.0], [119.034698, 319.0], [125.0242, 396.0], [136.477707, 140.0], [143.035095, 155.0], [151.003601, 473.0], [151.040298, 155.0], [161.045502, 285.0], [169.013794, 688.0], [180.003098, 136.0], [225.149902, 399.0], [271.060394, 681.0], [300.999115, 302.0], [341.065094, 177.0], [387.201996, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 46.0568 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:8758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322389", "EXTRACTSCAN": "850", "SCANS": "850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-5970000000-9791c23d386ca07d8887"}, "peaks": [[54.4603, 16.0], [59.012798, 439.0], [59.746399, 14.0], [61.9874, 25.0], [71.012802, 265.0], [85.431198, 16.0], [87.007797, 18.0], [89.016998, 25.0], [89.023399, 577.0], [89.0298, 25.0], [96.2201, 16.0], [99.007797, 18.0], [101.0233, 112.0], [101.631203, 15.0], [113.023697, 89.0], [119.034103, 109.0], [120.456398, 14.0], [131.033798, 18.0], [143.0345, 19.0], [149.0457, 22.0], [149.979004, 15.0], [156.613998, 14.0], [161.045593, 36.0], [163.087601, 14.0], [163.112305, 17.0], [165.066498, 36.0], [179.055603, 291.0], [181.076508, 999.0], [181.096802, 49.0], [181.122498, 225.0], [181.138596, 20.0], [182.080795, 30.0], [197.060303, 29.0], [199.165604, 14.0], [207.102005, 305.0], [225.066696, 343.0], [225.088806, 85.0], [225.113297, 915.0], [225.139801, 213.0], [225.160095, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_M:scan:1689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322390", "EXTRACTSCAN": "851", "SCANS": "851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190100000-ec4afffc66f53e1e26ed"}, "peaks": [[78.958199, 31.0], [112.985603, 86.0], [140.011902, 21.0], [196.037796, 89.0], [214.048798, 22.0], [248.960098, 18.0], [255.233002, 999.0], [256.236206, 69.0], [452.27829, 215.0], [453.280487, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL357497 CollisionEnergy:102040 (delta mass: 654.2547 Da; putative annotation: N/A; putative formula: C33H42N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1261.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G12_GG12_01_8348:scan:398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322391", "EXTRACTSCAN": "852", "SCANS": "852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0210019000-e0cd1c50a06b7f0fef17"}, "peaks": [[137.024796, 37.0], [153.056305, 65.0], [155.035797, 44.0], [181.014603, 114.0], [182.022705, 12.0], [197.046295, 28.0], [211.062698, 142.0], [380.172485, 39.0], [395.19809, 11.0], [577.220703, 57.0], [592.245178, 187.0], [593.247314, 23.0], [607.268921, 999.0], [608.271301, 218.0], [609.272583, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 17.1455 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MERSRFP_24HRS_B_LIPID_171_NEG_19Apr16_Legolas_HSS-T3_A925:scan:2634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322392", "EXTRACTSCAN": "853", "SCANS": "853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0940000000-a71d3006a0d589ddf4b7"}, "peaks": [[115.129501, 162.0], [164.995804, 101.0], [183.204605, 999.0], [184.230392, 113.0], [209.185593, 167.0], [210.064407, 505.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 332.0739 Da; putative annotation: N/A; putative formula: C26H8N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322393", "EXTRACTSCAN": "854", "SCANS": "854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2900000000-ef26711fba81d7014655"}, "peaks": [[50.0187, 30.0], [54.363098, 30.0], [55.8825, 29.0], [58.272701, 27.0], [59.864899, 30.0], [67.776398, 29.0], [75.058098, 33.0], [80.068398, 34.0], [82.248802, 37.0], [85.029297, 48.0], [85.4272, 37.0], [87.008499, 110.0], [89.237, 29.0], [91.070503, 30.0], [100.173897, 38.0], [100.320702, 32.0], [111.008698, 716.0], [112.012199, 35.0], [114.139702, 37.0], [129.019608, 57.0], [134.086899, 38.0], [155.951294, 33.0], [156.406403, 33.0], [158.184601, 36.0], [169.603394, 34.0], [173.009201, 73.0], [185.909103, 37.0], [187.231201, 32.0], [191.019699, 999.0], [191.028, 60.0], [192.023605, 73.0], [197.137405, 35.0], [211.568298, 34.0], [273.107391, 33.0], [282.319, 35.0], [290.720215, 31.0], [317.626404, 37.0], [339.413788, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2',3',5',6'-tetrachlorobiphenyl (delta mass: 44.3051 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_16b_NEG:scan:3742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322394", "EXTRACTSCAN": "855", "SCANS": "855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3129000000-ab795e5eabdd9602bd53"}, "peaks": [[57.0336, 31.0], [59.012901, 390.0], [78.9179, 79.0], [78.958, 93.0], [79.956398, 74.0], [80.915802, 167.0], [80.964203, 68.0], [96.959099, 105.0], [101.059998, 25.0], [121.028503, 23.0], [121.064301, 23.0], [124.0065, 29.0], [125.0961, 25.0], [127.112602, 29.0], [146.986404, 128.0], [180.988907, 54.0], [199.134003, 59.0], [204.989304, 28.0], [216.989502, 37.0], [219.137802, 22.0], [225.122498, 34.0], [232.957108, 125.0], [232.981995, 29.0], [242.987305, 25.0], [243.177002, 28.0], [244.985397, 48.0], [261.186615, 47.0], [261.2229, 68.0], [268.985413, 61.0], [282.980103, 83.0], [287.202911, 54.0], [288.991302, 50.0], [291.19519, 80.0], [293.212708, 26.0], [295.227509, 39.0], [304.909485, 314.0], [305.177399, 33.0], [305.212189, 268.0], [305.249603, 27.0], [311.133789, 32.0], [311.222809, 263.0], [313.238586, 999.0], [328.982605, 106.0], [331.122711, 60.0], [331.192688, 41.0], [348.99231, 58.0], [349.075714, 54.0], [349.126587, 41.0], [349.203796, 355.0], [349.23999, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU035955 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 111.9771 Da; putative annotation: N/A; putative formula: C8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:5498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322395", "EXTRACTSCAN": "856", "SCANS": "856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-c90e33ca73747249f2a0"}, "peaks": [[59.9603, 10.0], [65.0392, 34.0], [65.0411, 13.0], [65.653099, 10.0], [66.034599, 15.0], [69.808899, 13.0], [81.227097, 12.0], [84.361099, 13.0], [88.115303, 11.0], [92.0504, 574.0], [96.503601, 13.0], [103.323799, 13.0], [114.575996, 14.0], [116.050301, 15.0], [118.066101, 44.0], [120.081703, 150.0], [130.066498, 14.0], [132.338898, 11.0], [144.081802, 68.0], [148.146698, 16.0], [162.933899, 11.0], [179.073898, 146.0], [179.086502, 325.0], [180.081802, 999.0], [188.762497, 12.0], [192.081802, 907.0], [193.089493, 36.0], [194.097397, 603.0], [196.113007, 592.0], [211.063705, 78.0], [225.078995, 31.0], [226.838593, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosamine 6-phosphate (delta mass: 259.0445 Da; putative annotation: N/A; putative formula: C8H9N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_A1-A12_NEG:scan:322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322396", "EXTRACTSCAN": "857", "SCANS": "857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9250000000-ce3b4eb6adf233bed0a8"}, "peaks": [[78.958504, 210.0], [96.969101, 999.0], [138.979507, 42.0], [173.519104, 23.0], [173.528595, 14.0], [199.000504, 265.0], [240.026993, 231.0], [241.030594, 15.0], [258.037506, 442.0], [259.040894, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097166_n:scan:1028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322397", "EXTRACTSCAN": "858", "SCANS": "858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2109000000-fe0033759efa21feaec1"}, "peaks": [[57.033199, 12.0], [58.718601, 11.0], [59.012402, 133.0], [59.994301, 11.0], [62.926899, 10.0], [71.012398, 99.0], [73.027901, 26.0], [81.523003, 11.0], [85.027901, 39.0], [85.262703, 11.0], [89.022903, 70.0], [95.012199, 16.0], [101.023102, 89.0], [113.023201, 47.0], [119.034103, 15.0], [123.965698, 13.0], [126.710701, 13.0], [161.044601, 31.0], [165.053406, 12.0], [227.070297, 29.0], [256.07309, 15.0], [313.144714, 999.0], [326.115509, 27.0], [327.088013, 28.0], [330.110809, 55.0], [341.102112, 24.0], [341.141815, 24.0], [344.127899, 37.0], [345.134186, 261.0], [356.127686, 24.0], [357.134796, 43.0], [359.110687, 27.0], [359.149689, 136.0], [370.95459, 13.0], [371.149811, 21.0], [374.138092, 41.0], [389.161194, 101.0], [422.202393, 12.0], [521.205322, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 88.0154 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El15644_23:scan:4308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322398", "EXTRACTSCAN": "859", "SCANS": "859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5609000000-581b3232f9e55190b2c3"}, "peaks": [[59.012699, 133.0], [61.987301, 12.0], [71.012703, 116.0], [73.028397, 23.0], [83.012802, 59.0], [85.028198, 13.0], [85.274498, 11.0], [87.007599, 64.0], [89.0233, 310.0], [101.0233, 153.0], [112.984703, 12.0], [113.0233, 159.0], [119.033798, 148.0], [125.0233, 12.0], [131.033798, 30.0], [143.033707, 56.0], [149.044693, 26.0], [161.044601, 102.0], [179.054993, 237.0], [221.065994, 13.0], [323.097992, 98.0], [341.108185, 999.0], [342.111694, 65.0], [383.118713, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 126.0085 Da; putative annotation: N/A; putative formula: C5H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D7_483:scan:194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322399", "EXTRACTSCAN": "860", "SCANS": "860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-7910000000-d669150ee775f71dd428"}, "peaks": [[56.112801, 25.0], [59.013302, 593.0], [67.029503, 34.0], [71.013397, 498.0], [73.028999, 83.0], [85.029198, 80.0], [89.0187, 33.0], [89.0242, 858.0], [97.029602, 30.0], [101.024399, 301.0], [107.086304, 33.0], [113.024803, 162.0], [119.034897, 260.0], [125.035698, 91.0], [131.034698, 165.0], [143.035004, 71.0], [149.045593, 369.0], [161.044998, 154.0], [167.132996, 36.0], [179.056198, 999.0], [209.067093, 95.0], [225.966797, 35.0], [236.928696, 32.0], [239.077896, 52.0], [251.077301, 42.0], [269.087494, 209.0], [270.166809, 32.0], [274.552002, 38.0], [292.263885, 31.0], [305.064514, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Hydroxyphenyllactic acid (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF9_NEG:scan:787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322400", "EXTRACTSCAN": "861", "SCANS": "861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-c2e62e9e756f8f88784e"}, "peaks": [[72.9925, 51.0], [87.007896, 23.0], [93.033897, 13.0], [107.049202, 15.0], [115.0028, 12.0], [119.0494, 220.0], [121.028702, 81.0], [134.036301, 35.0], [135.044296, 293.0], [137.023407, 16.0], [163.039001, 431.0], [173.471405, 10.0], [181.0495, 999.0], [183.162399, 11.0], [190.2397, 10.0], [217.107193, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 203.9629 Da; putative annotation: N/A; putative formula: C8N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089767:B9AB:scan:2692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322401", "EXTRACTSCAN": "862", "SCANS": "862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-0940000000-6774589651e5f46f6bde"}, "peaks": [[84.9897, 76.0], [107.049301, 59.0], [112.985001, 768.0], [113.988197, 13.0], [121.028801, 302.0], [122.031898, 11.0], [127.112198, 404.0], [128.115906, 14.0], [129.127502, 31.0], [134.036697, 928.0], [135.042999, 34.0], [147.007706, 53.0], [149.023697, 11.0], [184.532898, 10.0], [197.115402, 144.0], [205.1595, 64.0], [221.040405, 13.0], [233.154099, 154.0], [234.158203, 16.0], [277.144196, 999.0], [278.147797, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 255.0161 Da; putative annotation: N/A; putative formula: C7H6N5O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322402", "EXTRACTSCAN": "863", "SCANS": "863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9014000000-13fed6812a75175fca1e"}, "peaks": [[54.299099, 10.0], [78.959198, 999.0], [89.599899, 13.0], [89.603203, 17.0], [96.969803, 51.0], [97.994698, 31.0], [131.868607, 11.0], [150.042297, 20.0], [156.012802, 55.0], [211.001602, 127.0], [219.276901, 18.0], [254.0065, 102.0], [362.0513, 506.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-phenylalanine (delta mass: 207.0892 Da; putative annotation: N/A; putative formula: C11H13NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0169_2:scan:1203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322403", "EXTRACTSCAN": "864", "SCANS": "864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1490000000-e231b4d1c22ca45b1717"}, "peaks": [[55.1035, 10.0], [58.0285, 43.0], [61.987, 10.0], [70.028397, 39.0], [73.5737, 10.0], [81.7276, 12.0], [87.388702, 10.0], [91.053902, 33.0], [147.044098, 75.0], [164.063202, 13.0], [164.070801, 364.0], [165.073395, 25.0], [174.547302, 10.0], [176.135406, 11.0], [206.081604, 999.0], [206.093201, 25.0], [207.0849, 69.0], [216.895905, 15.0], [375.310303, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 126.1046 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH1-0803-NEG:scan:3659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322404", "EXTRACTSCAN": "865", "SCANS": "865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0954200000-409f1473a781735abac5"}, "peaks": [[58.031601, 23.0], [74.023201, 30.0], [86.020203, 13.0], [99.056396, 78.0], [101.069504, 21.0], [127.051102, 31.0], [128.0354, 294.0], [135.054703, 18.0], [137.076599, 12.0], [141.065201, 25.0], [142.5952, 12.0], [143.046997, 670.0], [144.012604, 17.0], [144.991104, 17.0], [145.061996, 27.0], [146.044006, 40.0], [153.070099, 58.0], [160.006195, 143.0], [166.100204, 49.0], [167.048904, 88.0], [167.082703, 34.0], [170.032196, 14.0], [177.032196, 67.0], [179.047302, 175.0], [181.059692, 14.0], [184.110199, 12.0], [185.060196, 62.0], [192.077194, 14.0], [197.057907, 37.0], [197.072906, 22.0], [198.091507, 61.0], [210.089798, 257.0], [213.035095, 20.0], [228.101593, 26.0], [254.078705, 308.0], [270.108704, 23.0], [272.088104, 451.0], [273.236603, 17.0], [288.066895, 136.0], [288.082397, 12.0], [295.262512, 12.0], [305.100403, 12.0], [306.076904, 999.0], [345.053192, 45.0], [432.062714, 22.0], [432.087708, 87.0], [432.104095, 14.0], [432.158508, 25.0], [432.181702, 402.0], [432.217407, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 260.9945 Da; putative annotation: N/A; putative formula: C8H7NO7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:1764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322405", "EXTRACTSCAN": "866", "SCANS": "866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1090000000-a07cf9cc146cea9db5e5"}, "peaks": [[78.958702, 32.0], [96.969101, 332.0], [138.979706, 42.0], [168.989899, 74.0], [169.992706, 22.0], [199.002197, 66.0], [200.005096, 37.0], [224.002502, 14.0], [241.011703, 24.0], [242.014496, 23.0], [258.212189, 16.0], [259.02179, 999.0], [260.025696, 970.0], [520.052979, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ac-Asp-Glu (delta mass: 169.997 Da; putative annotation: N/A; putative formula: C7H9O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH3-0803-NEG:scan:2295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322406", "EXTRACTSCAN": "867", "SCANS": "867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1492000000-9fc1be3f75da55e7c4b0"}, "peaks": [[58.031101, 12.0], [78.955597, 28.0], [96.008698, 83.0], [96.9702, 79.0], [128.034195, 318.0], [146.046707, 118.0], [155.043106, 50.0], [156.023605, 17.0], [168.989807, 104.0], [182.045303, 99.0], [211.0, 36.0], [226.034103, 97.0], [229.014206, 81.0], [241.081299, 28.0], [243.0336, 31.0], [285.072693, 999.0], [303.084991, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 261.0547 Da; putative annotation: N/A; putative formula: C8H7N9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH6-0803-NEG:scan:1663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322407", "EXTRACTSCAN": "868", "SCANS": "868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1090010000-9f2f96dbb54fede5bbf0"}, "peaks": [[78.958298, 29.0], [96.968803, 286.0], [138.979004, 33.0], [168.989105, 56.0], [169.9935, 15.0], [199.000198, 77.0], [200.003403, 47.0], [223.002502, 11.0], [224.006393, 13.0], [259.021912, 975.0], [259.194092, 11.0], [260.024994, 999.0], [520.053528, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 60.179 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:11588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322408", "EXTRACTSCAN": "869", "SCANS": "869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbl-9624100000-78ae8d0ee1383326c5d8"}, "peaks": [[52.672501, 48.0], [59.012299, 999.0], [61.3741, 49.0], [71.012398, 290.0], [72.543098, 51.0], [72.991501, 120.0], [78.957497, 93.0], [89.022797, 583.0], [89.7201, 54.0], [90.003799, 50.0], [96.968697, 51.0], [101.022903, 296.0], [113.023003, 212.0], [119.033302, 369.0], [125.022598, 81.0], [129.605896, 58.0], [129.616196, 72.0], [141.015396, 115.0], [143.034302, 59.0], [154.9935, 98.0], [161.044006, 98.0], [179.053802, 362.0], [220.888397, 63.0], [220.915802, 56.0], [236.967896, 64.0], [253.216202, 328.0], [279.31839, 58.0], [309.348114, 55.0], [319.244904, 71.0], [341.106415, 963.0], [400.981598, 115.0], [401.243896, 151.0], [401.299103, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neochlorogenic acid (delta mass: 354.0952 Da; putative annotation: N/A; putative formula: C16H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322409", "EXTRACTSCAN": "870", "SCANS": "870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-0904000000-e5d8cf61e169ddbc6abf"}, "peaks": [[114.439102, 19.0], [135.044495, 178.0], [161.023804, 41.0], [173.044601, 31.0], [173.536102, 198.0], [179.034195, 613.0], [191.055298, 890.0], [208.148102, 14.0], [353.08609, 999.0], [353.125214, 20.0], [354.089691, 31.0], [375.066589, 23.0], [628.41272, 17.0], [659.627014, 15.0], [707.179077, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphate (delta mass: 87.0313 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322410", "EXTRACTSCAN": "871", "SCANS": "871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-6900200000-068406c503ec44608be3"}, "peaks": [[78.959, 674.0], [96.969498, 56.0], [150.980103, 18.0], [152.995697, 999.0], [171.006302, 26.0], [283.263885, 23.0], [437.267212, 323.0], [464.312592, 14.0], [524.298584, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 120.021 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample5_1295_SN_1LNEG:scan:943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322411", "EXTRACTSCAN": "872", "SCANS": "872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0706-1932000000-2445ab532553d93d7200"}, "peaks": [[58.028702, 60.0], [74.023697, 219.0], [82.028702, 14.0], [86.023697, 96.0], [86.060097, 12.0], [87.055298, 17.0], [90.000999, 17.0], [93.0336, 12.0], [99.055298, 131.0], [100.0028, 17.0], [101.071098, 14.0], [109.076103, 13.0], [125.035004, 59.0], [127.0504, 27.0], [128.034393, 683.0], [135.055801, 35.0], [141.066193, 39.0], [143.045303, 999.0], [145.061096, 45.0], [146.045105, 93.0], [153.000793, 44.0], [153.066101, 66.0], [160.006699, 278.0], [166.098099, 55.0], [167.045502, 71.0], [167.081802, 29.0], [169.024704, 14.0], [171.076294, 23.0], [177.033295, 113.0], [179.045593, 246.0], [181.061096, 29.0], [184.108093, 17.0], [185.055893, 47.0], [192.076904, 23.0], [194.045395, 14.0], [197.056396, 49.0], [210.088104, 266.0], [228.098694, 20.0], [242.077606, 20.0], [254.048996, 21.0], [254.078094, 281.0], [272.055511, 17.0], [272.088989, 382.0], [272.121002, 22.0], [288.066711, 91.0], [297.054199, 13.0], [303.152496, 46.0], [306.076508, 752.0], [426.098785, 15.0], [426.15271, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Preglabridin (delta mass: 326.1526 Da; putative annotation: N/A; putative formula: C13H22N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_GC5_01_3308:scan:374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322412", "EXTRACTSCAN": "873", "SCANS": "873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0419000000-82b6e3491aae1605e60a"}, "peaks": [[109.030502, 15.0], [121.030403, 59.0], [135.045502, 191.0], [147.045197, 53.0], [148.053497, 19.0], [173.062897, 20.0], [177.092697, 39.0], [188.085007, 13.0], [189.093796, 63.0], [203.106796, 95.0], [215.107697, 43.0], [216.113602, 17.0], [256.078796, 12.0], [263.140991, 14.0], [307.129486, 10.0], [325.145813, 999.0], [326.153015, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 274.062 Da; putative annotation: N/A; putative formula: C12H11N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3146:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322413", "EXTRACTSCAN": "874", "SCANS": "874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-ab523ec3042c5594c790"}, "peaks": [[133.030502, 41.0], [172.018494, 28.0], [186.033798, 52.0], [213.020706, 21.0], [230.024002, 20.0], [258.017914, 210.0], [258.21051, 18.0], [273.040009, 999.0], [284.020294, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 79.9561 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322414", "EXTRACTSCAN": "875", "SCANS": "875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-0a26de9cdfafa10289de"}, "peaks": [[78.0336, 12.0], [79.955902, 75.0], [80.963699, 83.0], [106.028397, 49.0], [107.036301, 16.0], [108.044098, 11.0], [122.023399, 72.0], [150.018494, 999.0], [150.054596, 322.0], [229.976303, 192.0], [230.011703, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MEHP (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:53_b2t4_double_KO:scan:3888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322415", "EXTRACTSCAN": "876", "SCANS": "876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0930000000-aa1f1fd462c427cada0e"}, "peaks": [[51.304501, 11.0], [84.9897, 69.0], [92.794899, 11.0], [107.0494, 56.0], [121.028603, 313.0], [127.1119, 500.0], [129.127106, 13.0], [134.036407, 999.0], [135.044098, 30.0], [147.007996, 103.0], [190.998795, 19.0], [197.115204, 55.0], [205.159302, 52.0], [232.529404, 11.0], [233.154297, 108.0], [234.964203, 10.0], [277.144806, 658.0], [317.296295, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 348.2303 Da; putative annotation: N/A; putative formula: C21H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:4359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322416", "EXTRACTSCAN": "877", "SCANS": "877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900010000-657786f1133aaaa9fe11"}, "peaks": [[59.013599, 61.0], [60.142899, 14.0], [71.013702, 50.0], [72.992996, 138.0], [73.029404, 22.0], [85.029297, 29.0], [89.0243, 95.0], [96.959503, 10.0], [101.0243, 54.0], [103.003601, 110.0], [113.024399, 199.0], [129.019104, 23.0], [131.034897, 100.0], [133.014206, 31.0], [149.0448, 10.0], [157.013901, 27.0], [163.024902, 26.0], [175.024597, 45.0], [193.035202, 999.0], [296.616791, 62.0], [297.1203, 24.0], [297.617004, 13.0], [302.598785, 21.0], [303.606506, 22.0], [304.614014, 15.0], [443.172913, 19.0], [461.18219, 19.0], [541.266602, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole (delta mass: 206.0429 Da; putative annotation: N/A; putative formula: C10H11N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:25_st2a_1h:scan:2639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322417", "EXTRACTSCAN": "878", "SCANS": "878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0900000000-450d22a772e4e2c47e4f"}, "peaks": [[104.049599, 54.0], [131.036407, 527.0], [132.044495, 999.0], [175.026398, 190.0], [176.034302, 784.0], [338.087006, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydrophaseic acid (delta mass: 440.1903 Da; putative annotation: N/A; putative formula: C19H36O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322418", "EXTRACTSCAN": "879", "SCANS": "879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290000000-dffbcd750d9eea38b694"}, "peaks": [[51.5718, 12.0], [54.5154, 13.0], [57.033401, 17.0], [58.5755, 12.0], [59.012798, 23.0], [73.8069, 13.0], [83.049004, 23.0], [86.267799, 14.0], [89.682701, 15.0], [101.072502, 15.0], [106.010002, 19.0], [111.044296, 17.0], [113.022598, 16.0], [115.075302, 14.0], [120.893997, 15.0], [121.208298, 14.0], [123.080299, 73.0], [139.075607, 18.0], [171.117096, 107.0], [176.278305, 15.0], [181.047699, 17.0], [189.127701, 41.0], [201.127304, 57.0], [207.137695, 36.0], [219.138, 36.0], [234.408203, 14.0], [237.149094, 284.0], [280.112, 16.0], [281.100708, 43.0], [281.139191, 999.0], [303.492096, 26.0], [303.512299, 30.0], [313.421814, 15.0], [341.107605, 71.0], [377.676697, 17.0], [503.848114, 17.0], [514.865784, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 172.0138 Da; putative annotation: N/A; putative formula: C6N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322419", "EXTRACTSCAN": "880", "SCANS": "880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-4600e43fe092e6e7072d"}, "peaks": [[73.507896, 12.0], [75.041, 14.0], [78.437103, 14.0], [85.028503, 40.0], [87.007698, 97.0], [91.916901, 16.0], [111.007797, 455.0], [124.029602, 16.0], [129.018494, 83.0], [129.364395, 13.0], [130.571793, 16.0], [173.008499, 26.0], [191.018997, 999.0], [206.645096, 16.0], [217.333893, 25.0], [230.245895, 18.0], [283.511414, 17.0], [289.183289, 14.0], [303.508911, 25.0], [309.459015, 17.0], [363.058197, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 44.0777 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:11749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322420", "EXTRACTSCAN": "881", "SCANS": "881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9850000000-14c6bf43420a61392183"}, "peaks": [[51.868698, 110.0], [55.5177, 107.0], [56.7598, 109.0], [56.798401, 102.0], [56.9501, 104.0], [58.514702, 104.0], [59.013, 416.0], [71.0131, 395.0], [74.581802, 109.0], [74.628502, 116.0], [84.076897, 117.0], [87.008102, 192.0], [89.023804, 827.0], [101.0242, 206.0], [112.504501, 110.0], [113.0242, 140.0], [114.217499, 128.0], [115.4002, 111.0], [119.034798, 137.0], [131.933395, 123.0], [135.197006, 112.0], [148.205093, 140.0], [151.531906, 132.0], [167.106506, 155.0], [179.056, 527.0], [179.143906, 140.0], [195.138794, 446.0], [199.231201, 108.0], [200.939804, 130.0], [205.122803, 316.0], [223.027496, 149.0], [223.133698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 326.1214 Da; putative annotation: N/A; putative formula: C12H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322421", "EXTRACTSCAN": "882", "SCANS": "882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-aae5c22914522fa73925"}, "peaks": [[70.029099, 15.0], [72.008499, 10.0], [95.0242, 25.0], [112.984703, 15.0], [113.034698, 263.0], [114.018799, 150.0], [131.045197, 999.0], [131.056396, 22.0], [131.062103, 16.0], [132.048706, 22.0], [145.060898, 12.0], [173.531799, 23.0], [173.551498, 28.0], [285.081085, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 306.2207 Da; putative annotation: N/A; putative formula: C20H26N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:14195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322422", "EXTRACTSCAN": "883", "SCANS": "883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072i-9322000000-b2c631f9381f62fbecd5"}, "peaks": [[50.423901, 49.0], [57.034698, 59.0], [59.013901, 738.0], [61.9884, 878.0], [69.141296, 439.0], [71.013901, 535.0], [72.992996, 57.0], [83.013901, 67.0], [85.029503, 80.0], [87.008598, 191.0], [89.0243, 725.0], [101.024101, 329.0], [108.668404, 50.0], [113.024696, 222.0], [119.035004, 233.0], [138.588806, 62.0], [143.035507, 88.0], [152.850998, 63.0], [161.0457, 118.0], [179.056702, 262.0], [277.217194, 999.0], [278.220093, 194.0], [323.096008, 278.0], [341.108307, 565.0], [383.942505, 62.0], [445.916809, 64.0], [601.322083, 181.0], [602.332825, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Oxo-5-phenylpentanoic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322423", "EXTRACTSCAN": "884", "SCANS": "884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-1900000000-e62cb475b1cf38cac04e"}, "peaks": [[55.017502, 22.0], [91.053802, 47.0], [99.007401, 214.0], [102.947403, 41.0], [146.9375, 55.0], [147.080307, 369.0], [173.059906, 52.0], [190.927094, 14.0], [191.070496, 999.0], [213.053101, 15.0], [259.058197, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N2,N2-Dimethylguanosine (delta mass: 333.1065 Da; putative annotation: N/A; putative formula: C16H20N3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322424", "EXTRACTSCAN": "885", "SCANS": "885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0915000000-98637f81253a76b49612"}, "peaks": [[65.313797, 34.0], [79.185501, 34.0], [80.264297, 39.0], [133.014297, 83.0], [139.145493, 39.0], [178.072601, 999.0], [203.977798, 44.0], [206.750305, 38.0], [214.4599, 34.0], [220.6689, 38.0], [247.891602, 41.0], [310.115692, 622.0], [386.173004, 39.0], [396.798615, 56.0], [527.215027, 42.0], [643.219421, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N2,N2-Dimethylguanosine (delta mass: 183.0574 Da; putative annotation: N/A; putative formula: C6H9N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322425", "EXTRACTSCAN": "886", "SCANS": "886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1905000000-e1d5975ed5b37dfbd9fd"}, "peaks": [[51.080601, 17.0], [51.7789, 17.0], [58.771, 19.0], [70.669899, 18.0], [91.792397, 42.0], [94.247803, 20.0], [98.071198, 21.0], [133.014206, 72.0], [173.617599, 26.0], [178.072601, 999.0], [238.929001, 21.0], [310.115509, 690.0], [408.814087, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 490.111 Da; putative annotation: N/A; putative formula: C23H22O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SIR24a:scan:5416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322426", "EXTRACTSCAN": "887", "SCANS": "887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2390000000-f3d7b7ce84af0bc1717f"}, "peaks": [[57.033001, 14.0], [85.027802, 220.0], [129.017807, 31.0], [133.012604, 16.0], [147.028503, 25.0], [165.039093, 91.0], [179.0336, 14.0], [191.0186, 217.0], [209.029404, 999.0], [327.074493, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 644.1376 Da; putative annotation: N/A; putative formula: C29H36N6O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl5:scan:6192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322427", "EXTRACTSCAN": "888", "SCANS": "888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-a3e620ac5fef5a7f9ff9"}, "peaks": [[72.991203, 18.0], [85.027702, 136.0], [101.022903, 11.0], [111.007103, 999.0], [129.017807, 80.0], [135.043396, 20.0], [154.997101, 210.0], [173.007706, 653.0], [179.033493, 57.0], [191.018402, 372.0], [209.029404, 12.0], [353.05249, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxypyridine-2-methanol (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0001_MX746106_negBA_46-046:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322428", "EXTRACTSCAN": "889", "SCANS": "889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-d33633cb817f2d235d31"}, "peaks": [[66.036201, 40.0], [78.0326, 55.0], [94.0289, 453.0], [96.959396, 103.0], [106.028603, 72.0], [106.037598, 36.0], [122.023903, 999.0], [124.040901, 875.0], [160.034897, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 58.0421 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D013d-14:scan:1247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322429", "EXTRACTSCAN": "890", "SCANS": "890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-f35d00536268afdbf109"}, "peaks": [[57.0331, 24.0], [97.064598, 168.0], [123.080704, 19.0], [125.0961, 999.0], [126.0998, 13.0], [143.106506, 10.0], [159.065399, 12.0], [169.086304, 17.0], [187.097, 491.0], [188.101105, 12.0], [245.048294, 38.0], [245.139404, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 71.9525 Da; putative annotation: N/A; putative formula: C2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322430", "EXTRACTSCAN": "891", "SCANS": "891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02dr-4900000000-601788b56bf2182c2c3a"}, "peaks": [[50.379501, 12.0], [59.012501, 52.0], [61.580601, 17.0], [61.987, 59.0], [71.012299, 18.0], [72.9916, 56.0], [73.028, 33.0], [74.997498, 24.0], [75.001801, 328.0], [75.007301, 386.0], [78.957603, 312.0], [81.932404, 18.0], [87.547798, 19.0], [89.023102, 69.0], [92.1782, 35.0], [94.991402, 40.0], [96.958397, 26.0], [103.196701, 16.0], [103.918999, 22.0], [116.9757, 24.0], [117.0177, 27.0], [118.991798, 874.0], [135.028702, 839.0], [135.039001, 40.0], [136.032196, 43.0], [140.010895, 119.0], [146.752197, 17.0], [156.447693, 17.0], [161.044098, 22.0], [162.981903, 999.0], [163.985596, 29.0], [193.137207, 17.0], [196.201996, 17.0], [206.972107, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 296.1892 Da; putative annotation: N/A; putative formula: C19H24N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:13200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322431", "EXTRACTSCAN": "892", "SCANS": "892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072i-9741000000-89d7e098bb72a4cab71e"}, "peaks": [[51.872101, 94.0], [51.940399, 93.0], [59.013, 693.0], [60.475201, 116.0], [61.544102, 109.0], [64.981499, 98.0], [65.038696, 103.0], [71.0131, 509.0], [81.436203, 113.0], [89.023903, 578.0], [91.9142, 173.0], [101.024101, 315.0], [104.346901, 122.0], [104.406097, 121.0], [106.901398, 130.0], [112.985497, 272.0], [113.0242, 370.0], [119.034798, 305.0], [122.396301, 106.0], [123.5037, 123.0], [150.853104, 120.0], [179.056107, 159.0], [197.093094, 131.0], [227.327301, 132.0], [261.753387, 139.0], [277.217285, 999.0], [278.220612, 172.0], [311.989807, 131.0], [313.581512, 161.0], [341.109314, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2Z)-2-(.beta.-D-Glucopyranosyloxy)-3-phenyl-2-propenoic acid (delta mass: 326.1 Da; putative annotation: N/A; putative formula: C10H23N4O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:7920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322432", "EXTRACTSCAN": "893", "SCANS": "893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0902000000-2abcd43f28c7911492fa"}, "peaks": [[71.013298, 58.0], [73.028999, 20.0], [85.029099, 25.0], [91.055, 28.0], [101.0242, 43.0], [113.0243, 33.0], [119.050201, 999.0], [120.053497, 82.0], [125.024101, 10.0], [161.045395, 52.0], [163.039993, 116.0], [169.014297, 19.0], [181.014297, 11.0], [300.998596, 14.0], [325.092804, 245.0], [326.096008, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 37.1675 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A1_blank_blank_170406035709_170527123246:scan:135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322433", "EXTRACTSCAN": "894", "SCANS": "894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8739000000-7670b058aaf467fe331b"}, "peaks": [[59.0103, 27.0], [59.013401, 632.0], [60.016602, 36.0], [68.995102, 25.0], [71.013397, 479.0], [72.992599, 30.0], [75.007896, 25.0], [85.028999, 40.0], [87.008499, 31.0], [89.018799, 28.0], [89.024597, 666.0], [90.0271, 100.0], [101.024696, 352.0], [108.990799, 27.0], [112.986099, 32.0], [113.025101, 255.0], [114.027496, 42.0], [119.035301, 255.0], [120.038002, 35.0], [131.0354, 32.0], [143.0354, 80.0], [149.045197, 37.0], [161.046707, 116.0], [171.006302, 29.0], [179.055801, 331.0], [180.059998, 87.0], [190.993698, 81.0], [191.0112, 34.0], [195.0065, 25.0], [198.077393, 76.0], [199.019394, 46.0], [202.992798, 39.0], [206.987305, 32.0], [210.999298, 140.0], [215.012299, 40.0], [215.030304, 53.0], [216.035599, 101.0], [217.029602, 238.0], [221.248306, 25.0], [231.005295, 37.0], [233.344193, 27.0], [234.999496, 34.0], [290.989197, 27.0], [338.988708, 40.0], [341.111908, 999.0], [342.111603, 741.0], [343.116913, 88.0], [360.154205, 28.0], [378.087189, 337.0], [378.240997, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 45.7326 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.841000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7248:QC2-Top5_neg:scan:5527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322434", "EXTRACTSCAN": "895", "SCANS": "895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7985000000-1db8d100dc589d1cfe94"}, "peaks": [[50.525501, 77.0], [56.558102, 113.0], [57.702599, 90.0], [59.012402, 179.0], [71.012199, 138.0], [71.414703, 99.0], [83.478798, 102.0], [89.0233, 496.0], [95.601997, 100.0], [101.023102, 243.0], [101.544296, 97.0], [107.884903, 92.0], [113.023102, 111.0], [113.971001, 132.0], [119.034203, 241.0], [161.044907, 117.0], [167.758408, 139.0], [172.054901, 119.0], [179.055496, 181.0], [194.875702, 100.0], [210.195999, 114.0], [219.097397, 102.0], [224.859894, 162.0], [267.854004, 138.0], [268.851196, 999.0], [312.840912, 604.0], [341.1091, 285.0], [352.361298, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 38.2911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:2675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322435", "EXTRACTSCAN": "896", "SCANS": "896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0119000000-ec328630a0fe9fa1280d"}, "peaks": [[59.011398, 18.0], [59.0131, 29.0], [66.196602, 26.0], [71.013298, 12.0], [89.021004, 15.0], [89.023697, 45.0], [101.024002, 20.0], [113.024002, 18.0], [119.034798, 35.0], [123.045097, 18.0], [143.034897, 18.0], [161.045898, 30.0], [179.054794, 163.0], [199.018204, 23.0], [217.028595, 172.0], [283.265411, 11.0], [303.2323, 12.0], [341.108398, 999.0], [342.111511, 14.0], [343.113098, 99.0], [379.081512, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 35.5711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322436", "EXTRACTSCAN": "897", "SCANS": "897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0119000000-a30d9d12b23b738bd06e"}, "peaks": [[59.012299, 30.0], [66.0588, 11.0], [66.0606, 34.0], [71.012398, 13.0], [89.023102, 52.0], [101.023003, 17.0], [113.023399, 18.0], [119.033501, 41.0], [143.034103, 14.0], [161.044907, 20.0], [179.055695, 161.0], [197.020798, 26.0], [215.032593, 165.0], [255.233902, 20.0], [341.108307, 999.0], [377.087006, 459.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 203.9623 Da; putative annotation: N/A; putative formula: C10H5O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep1:scan:309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322437", "EXTRACTSCAN": "898", "SCANS": "898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-5952060000-ebb831da6cbf548e427f"}, "peaks": [[52.408298, 39.0], [59.0135, 140.0], [63.2355, 225.0], [67.965302, 35.0], [68.056702, 36.0], [71.014, 207.0], [85.465302, 38.0], [86.021202, 40.0], [87.008499, 64.0], [89.024399, 421.0], [96.688904, 35.0], [101.024498, 233.0], [112.985497, 108.0], [113.0243, 168.0], [119.034798, 124.0], [122.786903, 42.0], [123.210701, 37.0], [123.733597, 43.0], [139.000397, 39.0], [143.034302, 70.0], [153.016495, 124.0], [161.045303, 139.0], [162.510193, 40.0], [165.016495, 109.0], [179.041794, 58.0], [179.056107, 637.0], [221.066895, 398.0], [243.049301, 592.0], [273.059296, 110.0], [287.038696, 52.0], [303.116394, 40.0], [311.033813, 70.0], [323.099213, 59.0], [341.105011, 49.0], [347.457306, 41.0], [379.021393, 134.0], [393.032715, 52.0], [503.162292, 999.0], [525.144714, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TES (delta mass: 57.9584 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322438", "EXTRACTSCAN": "899", "SCANS": "899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290000000-9c293fdbb344e66a1512"}, "peaks": [[79.955803, 31.0], [80.9636, 28.0], [124.005898, 153.0], [136.005905, 15.0], [150.021698, 22.0], [180.032501, 67.0], [228.054092, 999.0], [286.013611, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 137.048 Da; putative annotation: N/A; putative formula: C7H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060080:scan:586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322439", "EXTRACTSCAN": "900", "SCANS": "900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-0900000000-9b06a683b420ea7818eb"}, "peaks": [[79.5215, 17.0], [80.772797, 16.0], [82.7295, 19.0], [84.522499, 19.0], [84.818199, 19.0], [85.029602, 74.0], [85.555397, 18.0], [87.500801, 21.0], [92.923798, 21.0], [94.862, 20.0], [95.013901, 49.0], [100.061302, 19.0], [103.003899, 32.0], [109.224098, 19.0], [113.024399, 822.0], [113.062103, 19.0], [117.147301, 18.0], [120.706902, 18.0], [122.602097, 20.0], [125.559502, 20.0], [131.452301, 43.0], [131.463699, 36.0], [131.471497, 70.0], [131.476898, 54.0], [131.488403, 32.0], [131.499298, 32.0], [131.502701, 22.0], [131.512207, 53.0], [131.529007, 28.0], [131.545303, 27.0], [131.587006, 19.0], [136.040298, 919.0], [137.254807, 17.0], [147.685104, 17.0], [151.5495, 18.0], [152.868607, 22.0], [156.397293, 19.0], [157.506393, 21.0], [175.024597, 999.0], [177.674896, 19.0], [179.8228, 19.0], [189.067001, 18.0], [210.227798, 23.0], [213.356705, 19.0], [276.924805, 18.0], [295.129211, 42.0], [298.609589, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 175.0632 Da; putative annotation: N/A; putative formula: C10H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060082:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322440", "EXTRACTSCAN": "901", "SCANS": "901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0910000000-5827b7db51b9013bbc10"}, "peaks": [[85.029602, 66.0], [88.088898, 14.0], [89.346397, 13.0], [95.014, 37.0], [103.422401, 15.0], [110.6353, 17.0], [113.024399, 783.0], [116.046997, 14.0], [118.398399, 17.0], [122.931396, 15.0], [131.035095, 54.0], [131.077194, 13.0], [131.3311, 17.0], [131.423096, 19.0], [131.453796, 17.0], [131.477005, 22.0], [131.484497, 27.0], [131.489304, 21.0], [131.493195, 39.0], [131.496796, 24.0], [131.5, 35.0], [131.507401, 81.0], [131.519608, 41.0], [131.529007, 35.0], [131.540604, 29.0], [143.748199, 16.0], [144.443802, 15.0], [148.115295, 16.0], [153.169098, 16.0], [160.421204, 15.0], [169.756104, 13.0], [174.056107, 57.0], [175.024704, 999.0], [185.998993, 15.0], [193.035202, 114.0], [202.6642, 15.0], [217.444199, 15.0], [221.985596, 14.0], [229.017395, 28.0], [238.597305, 15.0], [241.687302, 16.0], [245.120102, 16.0], [248.428299, 14.0], [263.004913, 137.0], [263.13269, 18.0], [287.10321, 29.0], [322.780396, 14.0], [325.36499, 15.0], [331.092804, 74.0], [332.077087, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoroindole-2-carboxylic acid (delta mass: 15.0196 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322441", "EXTRACTSCAN": "902", "SCANS": "902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-161171c20d333e5ff0ae"}, "peaks": [[59.0144, 10.0], [79.957298, 18.0], [80.964203, 80.0], [84.019997, 12.0], [85.068199, 19.0], [133.0289, 207.0], [134.037003, 999.0], [149.059601, 16.0], [178.027298, 265.0], [193.050903, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 278.1311 Da; putative annotation: N/A; putative formula: C19H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A12_swab_blank_pencil_Peach1:scan:1666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322442", "EXTRACTSCAN": "903", "SCANS": "903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rb-9830000000-9a6fe2e7da081e2a2b85"}, "peaks": [[57.034, 555.0], [59.013302, 711.0], [61.987499, 36.0], [71.013199, 428.0], [72.992401, 30.0], [73.028702, 264.0], [78.958504, 14.0], [79.055099, 12.0], [83.013702, 88.0], [83.0494, 558.0], [85.028999, 64.0], [87.008301, 15.0], [87.045197, 12.0], [89.0243, 450.0], [93.033997, 11.0], [95.013397, 29.0], [95.0494, 17.0], [97.065697, 39.0], [99.0382, 11.0], [99.044899, 372.0], [101.024399, 569.0], [113.024597, 264.0], [113.061096, 46.0], [119.034897, 167.0], [123.036797, 12.0], [123.044701, 195.0], [125.0243, 169.0], [131.035095, 58.0], [141.055298, 38.0], [143.035095, 100.0], [149.0448, 39.0], [151.040894, 10.0], [153.020004, 55.0], [153.055695, 33.0], [161.024994, 32.0], [161.046204, 699.0], [168.043503, 33.0], [171.1035, 12.0], [179.055206, 264.0], [189.091995, 730.0], [195.0681, 11.0], [203.055405, 31.0], [221.066803, 16.0], [233.066605, 34.0], [263.075989, 245.0], [295.132812, 999.0], [323.099487, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 305.4355 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.512000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DXC-4:scan:4551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322443", "EXTRACTSCAN": "904", "SCANS": "904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0259000000-3b993b87b5a252de14ca"}, "peaks": [[92.928001, 29.0], [94.925201, 15.0], [128.035507, 91.0], [143.046204, 100.0], [146.046097, 16.0], [160.007401, 66.0], [177.033997, 28.0], [179.046204, 42.0], [197.056503, 18.0], [203.049896, 10.0], [210.088501, 34.0], [254.078506, 130.0], [255.232605, 13.0], [272.088715, 408.0], [281.248108, 17.0], [286.050903, 11.0], [288.066315, 88.0], [304.061401, 117.0], [306.076508, 999.0], [328.05899, 43.0], [338.048309, 51.0], [350.040314, 12.0], [611.146423, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 170.1307 Da; putative annotation: N/A; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060041:scan:2712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322444", "EXTRACTSCAN": "905", "SCANS": "905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-0900000000-6fb202c92219ac84c516"}, "peaks": [[85.029701, 58.0], [88.364403, 11.0], [95.013802, 43.0], [98.7603, 10.0], [103.003899, 22.0], [113.024498, 631.0], [118.2323, 11.0], [119.3601, 10.0], [130.349594, 12.0], [131.035202, 23.0], [131.406693, 10.0], [131.411301, 13.0], [131.451004, 24.0], [131.465103, 17.0], [131.479095, 41.0], [131.486298, 14.0], [131.491302, 37.0], [131.497696, 22.0], [131.505402, 38.0], [131.511703, 15.0], [131.517303, 10.0], [131.524094, 30.0], [131.532593, 16.0], [131.539307, 14.0], [131.543701, 19.0], [131.632004, 13.0], [131.647995, 11.0], [144.302307, 11.0], [148.294998, 10.0], [169.123306, 135.0], [175.024704, 559.0], [181.7043, 11.0], [193.035294, 999.0], [202.307999, 11.0], [219.102203, 13.0], [219.760803, 11.0], [260.137299, 11.0], [265.108307, 37.0], [276.090912, 19.0], [297.269287, 10.0], [313.161713, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 67.7648 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.874000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301338_JF_TARA_TREC_SPE_DOM_008_Z00_PPL_Blank_Neg:scan:170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322445", "EXTRACTSCAN": "906", "SCANS": "906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9802000000-e0a28d4d66eadc2365cd"}, "peaks": [[58.005199, 13.0], [59.009399, 14.0], [59.012798, 488.0], [71.012802, 440.0], [85.028603, 25.0], [87.007698, 35.0], [89.023399, 999.0], [95.013199, 15.0], [101.023399, 362.0], [102.9879, 21.0], [113.023399, 257.0], [119.033997, 367.0], [127.0, 34.0], [131.034393, 58.0], [139.000397, 16.0], [141.003403, 10.0], [143.034195, 109.0], [149.0448, 36.0], [161.044693, 110.0], [179.055496, 415.0], [195.015503, 25.0], [219.3246, 19.0], [219.350494, 22.0], [243.035797, 66.0], [244.903503, 43.0], [272.898895, 73.0], [341.066711, 10.0], [341.1091, 616.0], [341.157501, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 760.3974 Da; putative annotation: N/A; putative formula: C48H56O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1117.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:4329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322446", "EXTRACTSCAN": "907", "SCANS": "907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000100-98e5590ab30cf31ed23c"}, "peaks": [[179.108704, 33.0], [245.155899, 39.0], [271.135315, 17.0], [289.145905, 32.0], [311.204712, 34.0], [313.219086, 87.0], [339.197815, 170.0], [357.208496, 999.0], [737.407227, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 299.198 Da; putative annotation: N/A; putative formula: C14H21N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:1951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322447", "EXTRACTSCAN": "908", "SCANS": "908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900100000-dd413e5f4d28ca6309c2"}, "peaks": [[85.066902, 42.0], [113.060898, 93.0], [115.0401, 194.0], [129.057495, 11.0], [130.064606, 10.0], [131.072296, 27.0], [157.050995, 45.0], [174.499802, 18.0], [175.061401, 999.0], [242.187302, 19.0], [268.19339, 16.0], [299.207489, 36.0], [351.046295, 26.0], [382.252014, 12.0], [400.218811, 12.0], [412.230591, 12.0], [430.227814, 109.0], [472.730499, 13.0], [474.133911, 13.0], [474.229187, 13.0], [474.266113, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylphenylalanylvaline (delta mass: 328.1404 Da; putative annotation: N/A; putative formula: C11H25N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:1373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322448", "EXTRACTSCAN": "909", "SCANS": "909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-1749000000-907e03db5bcaba066a79"}, "peaks": [[58.028801, 113.0], [76.2864, 16.0], [80.037804, 13.0], [108.923203, 13.0], [116.070702, 662.0], [129.976593, 12.0], [131.0495, 28.0], [188.071198, 202.0], [202.123306, 439.0], [222.209595, 29.0], [222.231995, 18.0], [246.113495, 27.0], [263.140411, 48.0], [305.109802, 30.0], [305.150787, 999.0], [305.191406, 23.0], [327.13269, 18.0], [432.099091, 14.0], [542.572876, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of guanine CollisionEnergy:102040 (delta mass: 45.769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.811000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_117:scan:467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322449", "EXTRACTSCAN": "910", "SCANS": "910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-5fc08c0ef246633e611c"}, "peaks": [[66.009003, 31.0], [77.170898, 31.0], [79.105301, 24.0], [79.135696, 25.0], [107.034599, 84.0], [108.0186, 80.0], [126.0289, 134.0], [132.993195, 50.0], [133.014008, 999.0], [150.040405, 404.0], [160.840302, 286.0], [178.250793, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 462.0796 Da; putative annotation: N/A; putative formula: C21H18O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70LM_BESC-847-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run129:scan:3819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322450", "EXTRACTSCAN": "911", "SCANS": "911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-4940600000-102ca6fdfa81b7d57c40"}, "peaks": [[57.033901, 28.0], [59.013302, 10.0], [71.013397, 16.0], [84.0214, 18.0], [85.029198, 485.0], [89.024101, 14.0], [101.024498, 36.0], [129.019196, 13.0], [147.029999, 30.0], [161.024704, 11.0], [191.019806, 999.0], [285.040405, 486.0], [461.072601, 835.0], [503.140808, 26.0], [653.09668, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 211.0494 Da; putative annotation: N/A; putative formula: C10H5N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_A_Caulobacter_sp_URHA0033______Run27:scan:2271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322451", "EXTRACTSCAN": "912", "SCANS": "912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-8b93b454c3c1662b6e93"}, "peaks": [[112.553398, 28.0], [134.952606, 29.0], [142.050201, 153.0], [144.065506, 42.0], [188.055801, 999.0], [210.037292, 34.0], [334.702393, 33.0], [399.101105, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3',6-Disinapoylsucrose (delta mass: 206.0582 Da; putative annotation: N/A; putative formula: C11H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:4213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322452", "EXTRACTSCAN": "913", "SCANS": "913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190000000-09e0f0bb35fbb884f655"}, "peaks": [[164.046295, 23.0], [164.048294, 28.0], [190.019302, 21.0], [190.021698, 71.0], [190.0242, 128.0], [190.026703, 176.0], [190.029205, 145.0], [190.031693, 87.0], [190.034195, 33.0], [191.032303, 32.0], [191.034805, 40.0], [191.037292, 31.0], [205.039597, 52.0], [205.042404, 189.0], [205.045197, 497.0], [205.048004, 829.0], [205.050797, 999.0], [205.053604, 730.0], [205.056305, 408.0], [205.059097, 127.0], [205.061905, 35.0], [206.048004, 23.0], [206.050903, 39.0], [206.053696, 51.0], [206.056503, 41.0], [206.059296, 24.0], [223.053299, 74.0], [223.056396, 153.0], [223.059601, 236.0], [223.062805, 234.0], [223.065903, 150.0], [223.069107, 72.0], [247.054596, 23.0], [247.058304, 38.0], [247.061996, 44.0], [247.065704, 31.0], [265.063904, 34.0], [265.067993, 58.0], [265.072113, 74.0], [265.076202, 57.0], [265.080292, 33.0], [295.076294, 23.0], [295.081085, 30.0], [295.085907, 24.0], [367.096008, 22.0], [367.102692, 30.0], [367.109314, 26.0], [529.144226, 27.0], [529.155823, 34.0], [529.167297, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Anthranilic acid; LC-tDDA; CE40 (delta mass: 76.0316 Da; putative annotation: N/A; putative formula: C6H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_508:scan:7664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322453", "EXTRACTSCAN": "914", "SCANS": "914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-9000000000-1b1b59563e66e2a77b25"}, "peaks": [[50.003101, 31.0], [60.639099, 12.0], [60.897301, 12.0], [63.0238, 12.0], [65.003098, 40.0], [65.0392, 735.0], [66.034599, 30.0], [67.018898, 20.0], [75.023697, 62.0], [90.035103, 50.0], [92.050499, 999.0], [93.0345, 269.0], [163.709595, 12.0], [211.112701, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU094154 Theobromine|3,7-dimethylpurine-2,6-dione (delta mass: 202.0468 Da; putative annotation: N/A; putative formula: C12H12O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix503_neg_CE75:scan:2444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322454", "EXTRACTSCAN": "915", "SCANS": "915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-e0f51661ec0e9555d928"}, "peaks": [[65.9981, 30.0], [79.017303, 71.0], [94.041, 137.0], [121.028099, 12.0], [122.035896, 571.0], [135.007401, 116.0], [135.031204, 77.0], [136.039001, 28.0], [140.046402, 32.0], [164.033905, 999.0], [179.057404, 445.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetin (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:6946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322455", "EXTRACTSCAN": "916", "SCANS": "916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1903000000-d7522deceae985f0ac50"}, "peaks": [[59.1147, 45.0], [64.861397, 48.0], [66.517097, 53.0], [75.725304, 50.0], [85.158501, 46.0], [107.013901, 120.0], [121.029602, 200.0], [151.003693, 999.0], [169.014694, 69.0], [177.632706, 47.0], [178.998795, 511.0], [195.751205, 55.0], [273.039886, 77.0], [299.83139, 46.0], [301.035095, 871.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU037752 Warfarin|4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:7856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322456", "EXTRACTSCAN": "917", "SCANS": "917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1952000000-c2d5af6b5f3cbdf43caa"}, "peaks": [[57.034, 141.0], [83.013397, 13.0], [89.106499, 11.0], [107.278603, 10.0], [109.531799, 10.0], [116.928802, 11.0], [117.0345, 33.0], [129.016098, 18.0], [161.024597, 999.0], [182.353607, 11.0], [191.062302, 11.0], [223.076508, 31.0], [250.063797, 624.0], [275.199402, 10.0], [307.0979, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-indol-4-ol (delta mass: 247.0848 Da; putative annotation: N/A; putative formula: C6H13N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:7175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322457", "EXTRACTSCAN": "918", "SCANS": "918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-8094ad40157345fa031b"}, "peaks": [[71.013496, 34.0], [96.960098, 13.0], [104.050499, 17.0], [121.029602, 17.0], [131.037796, 39.0], [132.045593, 999.0], [133.962006, 10.0], [146.961502, 66.0], [151.252899, 11.0], [174.056305, 21.0], [192.177505, 11.0], [249.8797, 11.0], [334.769287, 12.0], [353.190613, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 600.3501 Da; putative annotation: N/A; putative formula: C21H44N16O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:52:scan:2526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322458", "EXTRACTSCAN": "919", "SCANS": "919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-e5cfd0a83921b17edef7"}, "peaks": [[85.066399, 127.0], [98.025497, 13.0], [113.062202, 125.0], [115.0411, 283.0], [131.071594, 29.0], [157.0495, 42.0], [175.059402, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Probenecid (delta mass: 307.0848 Da; putative annotation: N/A; putative formula: C11H21N3OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE30:scan:4229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322459", "EXTRACTSCAN": "920", "SCANS": "920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000y-1790000000-aacf847e0a0379c1a15f"}, "peaks": [[63.9618, 83.0], [64.233002, 10.0], [64.969803, 125.0], [112.985497, 14.0], [129.539795, 10.0], [141.001404, 624.0], [164.074799, 84.0], [198.059296, 581.0], [207.210098, 61.0], [240.106293, 382.0], [240.1203, 19.0], [258.115997, 44.0], [276.127289, 22.0], [284.0961, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dinoseb (delta mass: 262.0563 Da; putative annotation: N/A; putative formula: C8H6N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_mix500_neg_CE45:scan:4677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322460", "EXTRACTSCAN": "921", "SCANS": "921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-d21ca02ecb11fbf9d8c0"}, "peaks": [[179.071198, 12.0], [192.066498, 15.0], [193.025299, 54.0], [194.0457, 158.0], [209.069107, 17.0], [210.027893, 11.0], [221.056595, 17.0], [222.064407, 35.0], [239.067093, 999.0], [242.017807, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 54.0078 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-3-E138_IR002__209:scan:4097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322461", "EXTRACTSCAN": "922", "SCANS": "922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9303000000-fe51e4215b28c5e6e5ce"}, "peaks": [[50.074902, 152.0], [50.3251, 117.0], [56.182701, 131.0], [59.0121, 999.0], [71.012299, 680.0], [75.081398, 144.0], [83.5467, 181.0], [84.783501, 154.0], [87.125, 160.0], [88.357597, 156.0], [89.022797, 322.0], [101.022903, 384.0], [113.022797, 241.0], [119.033302, 216.0], [122.317497, 162.0], [138.993393, 161.0], [157.680298, 208.0], [260.095001, 238.0], [305.450195, 185.0], [313.113892, 717.0], [359.191406, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 472.355 Da; putative annotation: N/A; putative formula: C30H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097025_n:scan:2232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322462", "EXTRACTSCAN": "923", "SCANS": "923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9610000000-561f2e9b8210a98205a7"}, "peaks": [[50.771801, 121.0], [54.058701, 110.0], [59.012199, 655.0], [59.816502, 137.0], [63.432201, 121.0], [64.243103, 125.0], [71.012199, 633.0], [76.486702, 128.0], [89.022797, 999.0], [91.906197, 134.0], [101.022903, 363.0], [112.985001, 190.0], [113.023003, 198.0], [119.033501, 307.0], [125.095497, 313.0], [174.954697, 237.0], [178.879898, 205.0], [179.054993, 502.0], [186.589706, 137.0], [206.182205, 140.0], [211.672607, 150.0], [212.666107, 149.0], [425.342499, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00160628-06!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 632.1324 Da; putative annotation: N/A; putative formula: C29H24N6O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1241.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322463", "EXTRACTSCAN": "924", "SCANS": "924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0029007000-ddcc7c304510a84b858b"}, "peaks": [[151.002396, 78.0], [178.997406, 47.0], [243.029007, 12.0], [255.029602, 81.0], [256.034302, 10.0], [271.024506, 148.0], [272.026886, 27.0], [299.018707, 13.0], [300.027496, 848.0], [301.034485, 500.0], [302.038696, 37.0], [323.017303, 48.0], [341.026611, 14.0], [609.146118, 999.0], [610.149414, 247.0], [611.153015, 15.0], [1241.28186, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00702 PI 38:5 (delta mass: 67.6997 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlNG-1_Neg_high:scan:4829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322464", "EXTRACTSCAN": "925", "SCANS": "925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0031010090-24e1da657921b1b7afc3"}, "peaks": [[152.992996, 23.0], [152.994003, 35.0], [152.994995, 36.0], [152.996002, 23.0], [222.998993, 31.0], [223.000793, 35.0], [223.002594, 24.0], [241.006393, 69.0], [241.008408, 121.0], [241.010406, 160.0], [241.012405, 127.0], [241.014404, 75.0], [241.016403, 26.0], [281.23941, 23.0], [281.241913, 72.0], [281.244507, 128.0], [281.247009, 172.0], [281.249512, 140.0], [281.252106, 83.0], [281.254608, 31.0], [297.035004, 27.0], [297.037689, 28.0], [303.22229, 23.0], [303.225098, 77.0], [303.227997, 142.0], [303.230804, 201.0], [303.233612, 173.0], [303.236511, 105.0], [303.239288, 43.0], [417.230804, 45.0], [417.235413, 75.0], [417.23999, 89.0], [417.244507, 65.0], [417.249115, 36.0], [579.27478, 44.0], [579.282288, 80.0], [579.289795, 112.0], [579.297302, 95.0], [579.30481, 57.0], [597.294373, 24.0], [597.302307, 30.0], [883.471619, 36.0], [883.485718, 131.0], [883.499695, 418.0], [883.513794, 740.0], [883.527893, 999.0], [883.541992, 816.0], [883.556091, 487.0], [883.57019, 182.0], [883.58429, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 356.1317 Da; putative annotation: N/A; putative formula: C13H24O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-1-E160_IR002__239:scan:5180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322465", "EXTRACTSCAN": "926", "SCANS": "926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-569e573206549d21563e"}, "peaks": [[70.028198, 23.0], [71.023499, 21.0], [72.007301, 12.0], [95.023499, 90.0], [111.018898, 16.0], [113.034103, 455.0], [114.018097, 199.0], [131.0448, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 85.0165 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-3-E119_IR02_23:scan:4572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322466", "EXTRACTSCAN": "927", "SCANS": "927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9201000000-c13fff5d6d6eb234f653"}, "peaks": [[59.012199, 221.0], [66.924103, 32.0], [67.091003, 35.0], [71.012199, 191.0], [74.101601, 38.0], [84.0075, 999.0], [89.022903, 145.0], [101.022903, 189.0], [113.022797, 76.0], [119.033203, 50.0], [131.710205, 44.0], [149.124298, 38.0], [180.923004, 39.0], [215.743896, 36.0], [341.107788, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 372.1048 Da; putative annotation: N/A; putative formula: C10H21N4O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322467", "EXTRACTSCAN": "928", "SCANS": "928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-5941000000-f0ed9828808757322b50"}, "peaks": [[57.033199, 17.0], [59.012501, 131.0], [69.033096, 15.0], [71.012398, 105.0], [72.991699, 29.0], [73.027901, 13.0], [75.007301, 160.0], [85.028099, 171.0], [87.007301, 53.0], [89.023003, 56.0], [93.033096, 13.0], [95.012497, 45.0], [99.007301, 89.0], [103.002098, 29.0], [111.007301, 14.0], [113.023003, 311.0], [115.002296, 23.0], [117.017998, 48.0], [121.028099, 999.0], [122.031403, 23.0], [129.018097, 28.0], [157.013, 15.0], [175.023605, 33.0], [189.039307, 17.0], [191.055099, 11.0], [231.050201, 72.0], [249.061096, 699.0], [250.064407, 21.0], [371.097992, 273.0], [372.102295, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Leu (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322468", "EXTRACTSCAN": "929", "SCANS": "929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-1940000000-11fb326056f8807c1809"}, "peaks": [[50.990002, 11.0], [53.426998, 11.0], [57.028801, 13.0], [59.012299, 23.0], [61.9869, 27.0], [63.133099, 13.0], [71.012299, 20.0], [73.028, 33.0], [73.0392, 48.0], [75.177101, 13.0], [87.923897, 16.0], [89.993202, 13.0], [91.797798, 20.0], [104.379402, 15.0], [126.857399, 12.0], [128.106903, 23.0], [130.086105, 622.0], [141.102493, 23.0], [143.117996, 138.0], [147.294907, 12.0], [155.117905, 32.0], [156.065704, 28.0], [164.070496, 26.0], [169.133499, 20.0], [185.091995, 22.0], [187.107895, 999.0], [187.125504, 22.0], [199.107605, 31.0], [202.108307, 20.0], [213.123703, 16.0], [217.118698, 504.0], [217.139893, 22.0], [219.6754, 13.0], [229.119293, 35.0], [236.194397, 13.0], [259.129486, 203.0], [271.130005, 38.0], [289.139893, 183.0], [373.299591, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU047653 Undecanedioic acid (delta mass: 13.8455 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep2:scan:2617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322469", "EXTRACTSCAN": "930", "SCANS": "930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1910000000-71ff8e5f9e638e7e4f0a"}, "peaks": [[53.000401, 12.0], [57.034401, 24.0], [59.013699, 18.0], [84.990799, 251.0], [97.065903, 14.0], [125.097397, 35.0], [151.113098, 34.0], [153.029007, 25.0], [153.128799, 999.0], [153.224701, 12.0], [167.144302, 12.0], [185.154694, 11.0], [196.972702, 16.0], [197.118698, 750.0], [197.259995, 12.0], [197.268799, 12.0], [215.129105, 240.0], [217.047195, 29.0], [229.144806, 25.0], [229.181396, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Malic acid (delta mass: 156.0033 Da; putative annotation: N/A; putative formula: C2N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:5048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322470", "EXTRACTSCAN": "931", "SCANS": "931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-1900000000-55977d7255e43631cc4c"}, "peaks": [[71.013298, 187.0], [72.992599, 49.0], [87.0084, 11.0], [89.024101, 37.0], [115.003601, 575.0], [133.014297, 999.0], [289.017914, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 520.2271 Da; putative annotation: N/A; putative formula: C28H28N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322471", "EXTRACTSCAN": "932", "SCANS": "932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-cd313857e1049453cc73"}, "peaks": [[85.064499, 128.0], [87.007301, 11.0], [111.0075, 50.0], [113.059502, 118.0], [115.038803, 304.0], [131.070404, 21.0], [157.0495, 44.0], [175.060196, 999.0], [219.050903, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 436.0821 Da; putative annotation: N/A; putative formula: C25H8N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF78_NEG:scan:3938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322472", "EXTRACTSCAN": "933", "SCANS": "933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0900500000-017cc6fe028526dd6328"}, "peaks": [[75.008202, 23.0], [87.008202, 15.0], [99.008102, 34.0], [129.0186, 135.0], [159.029099, 13.0], [177.039597, 23.0], [195.050095, 999.0], [217.032196, 15.0], [377.068207, 35.0], [395.078613, 14.0], [413.089508, 684.0], [631.128418, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 85.0158 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68RM_BESC-847-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run975:scan:5520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322473", "EXTRACTSCAN": "934", "SCANS": "934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uni-9500020000-e1025b49b4bbcc9f2451"}, "peaks": [[54.706001, 48.0], [59.0131, 246.0], [60.000702, 51.0], [67.637199, 47.0], [69.144402, 46.0], [70.619102, 47.0], [71.013397, 474.0], [72.992699, 80.0], [75.680298, 46.0], [80.1642, 46.0], [80.720001, 53.0], [82.504204, 50.0], [83.013, 68.0], [84.008698, 999.0], [85.029099, 112.0], [87.008598, 150.0], [89.0242, 457.0], [95.307297, 58.0], [101.0243, 323.0], [104.5457, 55.0], [105.098602, 51.0], [113.024399, 156.0], [116.322899, 53.0], [119.034897, 82.0], [123.7686, 69.0], [133.5168, 62.0], [134.039703, 55.0], [161.045502, 131.0], [168.904099, 57.0], [170.850204, 60.0], [179.056107, 684.0], [221.066803, 318.0], [491.098785, 74.0], [503.162689, 835.0], [531.956116, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 328.1282 Da; putative annotation: N/A; putative formula: C15H16N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097149_n:scan:961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322474", "EXTRACTSCAN": "935", "SCANS": "935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-8319030000-08062c81f5b0e9b854de"}, "peaks": [[52.8517, 71.0], [54.8871, 97.0], [59.012299, 549.0], [65.7808, 83.0], [71.0121, 389.0], [71.015503, 87.0], [82.723099, 93.0], [89.022903, 567.0], [99.044296, 98.0], [100.358597, 88.0], [101.023102, 167.0], [110.864601, 89.0], [113.023399, 120.0], [113.971199, 86.0], [159.195908, 108.0], [161.043503, 150.0], [164.798599, 86.0], [211.075699, 125.0], [214.063004, 129.0], [235.518906, 93.0], [285.113495, 106.0], [312.0672, 130.0], [312.10199, 306.0], [315.087708, 250.0], [327.087494, 359.0], [327.124603, 999.0], [411.9104, 101.0], [507.18689, 753.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 178.0478 Da; putative annotation: D-Gluconic acid; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_F9_n:scan:20", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322475", "EXTRACTSCAN": "936", "SCANS": "936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-6169216cea114c0dbf9a"}, "peaks": [[59.012402, 12.0], [71.012398, 13.0], [75.007301, 125.0], [85.028198, 14.0], [87.007301, 39.0], [99.007401, 56.0], [129.013306, 12.0], [129.018097, 220.0], [146.9599, 13.0], [159.028793, 26.0], [174.954895, 36.0], [177.039597, 29.0], [195.050293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of azelaic acid CollisionEnergy:102040 (delta mass: 244.1309 Da; putative annotation: 9-(2,3-dihydroxypropoxy)-9-oxononanoic acid; putative formula: C12H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D8_Tomato:scan:2144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322476", "EXTRACTSCAN": "937", "SCANS": "937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900100000-ae85ca0aa93904c0d529"}, "peaks": [[57.034, 22.0], [97.065804, 82.0], [123.0821, 32.0], [125.097198, 999.0], [143.108093, 13.0], [169.087799, 15.0], [187.0979, 964.0], [261.136108, 196.0], [431.226715, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 222.1238 Da; putative annotation: 3-(Hepta-1,3-dienyl)hexanedioic acid; putative formula: C13H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:11147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322477", "EXTRACTSCAN": "938", "SCANS": "938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7911000000-041c30550ff7464bad7d"}, "peaks": [[51.260899, 44.0], [54.446899, 46.0], [55.864498, 43.0], [56.097198, 46.0], [58.532398, 45.0], [59.013199, 311.0], [59.376099, 43.0], [60.002602, 38.0], [71.013298, 214.0], [71.055603, 49.0], [73.028999, 97.0], [75.317596, 45.0], [82.811996, 51.0], [87.008598, 88.0], [87.0448, 124.0], [87.857597, 50.0], [88.528397, 52.0], [89.024101, 308.0], [91.913399, 159.0], [93.613899, 48.0], [101.0242, 222.0], [104.469704, 48.0], [112.985703, 99.0], [113.024498, 93.0], [115.128601, 59.0], [119.034897, 151.0], [146.527405, 51.0], [150.116699, 54.0], [151.755402, 56.0], [161.045807, 61.0], [169.014206, 104.0], [172.982697, 51.0], [177.128296, 107.0], [191.056, 54.0], [195.138901, 999.0], [196.142593, 137.0], [239.128403, 354.0], [240.133301, 59.0], [313.144592, 68.0], [331.156586, 133.0], [337.104401, 63.0], [407.216003, 60.0], [420.037109, 62.0], [467.662292, 67.0], [550.858276, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 466.2936 Da; putative annotation: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C26H42O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322478", "EXTRACTSCAN": "939", "SCANS": "939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9820000010-c888000c14d89a383718"}, "peaks": [[59.012798, 999.0], [65.152298, 107.0], [66.880501, 96.0], [71.012802, 804.0], [73.028397, 140.0], [81.363899, 100.0], [83.665901, 100.0], [85.028397, 205.0], [89.023399, 879.0], [101.023399, 951.0], [107.450699, 93.0], [113.023399, 457.0], [119.033997, 520.0], [128.162796, 99.0], [143.034698, 135.0], [143.080704, 107.0], [161.044601, 261.0], [169.531601, 106.0], [175.122192, 95.0], [179.055206, 152.0], [195.278702, 90.0], [199.874802, 96.0], [203.029297, 92.0], [219.962402, 87.0], [219.973602, 120.0], [221.066101, 295.0], [221.745804, 97.0], [232.731903, 117.0], [235.287903, 105.0], [242.643204, 111.0], [243.448898, 94.0], [328.542206, 115.0], [369.459503, 91.0], [390.087585, 117.0], [483.294006, 214.0], [584.226624, 110.0], [645.347229, 339.0], [759.037292, 105.0], [807.403809, 459.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oleoside 11-methyl ester (delta mass: 404.1318 Da; putative annotation: Lamiide; putative formula: C17H24O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322479", "EXTRACTSCAN": "940", "SCANS": "940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0310900010-1bc3f2ba0655897f02cc"}, "peaks": [[89.0243, 69.0], [101.024399, 58.0], [113.024399, 42.0], [119.035004, 67.0], [121.029503, 18.0], [131.035004, 10.0], [143.035004, 21.0], [161.045593, 31.0], [179.056198, 171.0], [202.078796, 20.0], [223.061203, 178.0], [245.048996, 12.0], [359.135101, 12.0], [371.098297, 11.0], [403.12439, 999.0], [807.256287, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 89.0474 Da; putative annotation: N/A; putative formula: C3H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_57RM_BESC-833-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run801:scan:4773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322480", "EXTRACTSCAN": "941", "SCANS": "941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-a8ddbfa901e4f283c391"}, "peaks": [[59.013302, 19.0], [71.013397, 38.0], [85.029198, 12.0], [87.008499, 23.0], [88.040199, 166.0], [89.024002, 54.0], [101.024498, 64.0], [118.051003, 29.0], [119.034698, 21.0], [163.061096, 22.0], [181.071793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Corilagin (delta mass: 634.0692 Da; putative annotation: N/A; putative formula: C34H22N2O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1267.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E2_BE2_01_3268:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322481", "EXTRACTSCAN": "942", "SCANS": "942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0025109000-4b3f3d58b09031e8768d"}, "peaks": [[123.009804, 11.0], [169.011505, 20.0], [191.034103, 10.0], [231.0271, 16.0], [245.006897, 16.0], [249.037796, 26.0], [257.010986, 25.0], [273.006287, 60.0], [274.012207, 28.0], [275.020813, 133.0], [299.99469, 11.0], [300.99881, 724.0], [302.002014, 36.0], [329.023987, 13.0], [343.023499, 11.0], [419.066406, 21.0], [463.053497, 98.0], [464.055115, 22.0], [633.072021, 999.0], [634.080872, 175.0], [635.086182, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 364.225 Da; putative annotation: N/A; putative formula: C21H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:11439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322482", "EXTRACTSCAN": "943", "SCANS": "943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9511000000-30862128eb71f8b2d23a"}, "peaks": [[50.851299, 54.0], [54.367401, 55.0], [55.487099, 52.0], [58.319599, 60.0], [59.0131, 578.0], [59.704498, 61.0], [60.732101, 64.0], [61.187099, 65.0], [61.987701, 99.0], [71.013199, 578.0], [85.029198, 82.0], [87.666, 68.0], [89.024101, 999.0], [89.026398, 79.0], [97.065598, 89.0], [101.024399, 315.0], [103.4384, 70.0], [112.985397, 75.0], [113.024597, 213.0], [119.035103, 350.0], [121.065903, 134.0], [129.039597, 72.0], [137.749603, 75.0], [143.035004, 100.0], [145.0298, 71.0], [179.056, 338.0], [185.118301, 141.0], [209.118896, 74.0], [235.134598, 98.0], [249.187195, 96.0], [253.092407, 92.0], [275.595612, 80.0], [307.191711, 148.0], [309.20639, 90.0], [335.221985, 97.0], [424.712311, 76.0], [449.074005, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 98.0602 Da; putative annotation: N/A; putative formula: C3H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:1949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322483", "EXTRACTSCAN": "944", "SCANS": "944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9380000000-3de3758d63f3e4d99210"}, "peaks": [[78.958504, 64.0], [96.665901, 41.0], [96.961197, 919.0], [138.983902, 61.0], [145.057907, 28.0], [145.072906, 25.0], [168.993698, 68.0], [199.001099, 176.0], [241.014999, 24.0], [259.022003, 999.0], [357.076385, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_B10:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322484", "EXTRACTSCAN": "945", "SCANS": "945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8923000000-8355426bfa41e0303802"}, "peaks": [[59.013199, 563.0], [64.606102, 154.0], [65.309303, 155.0], [71.013199, 430.0], [89.024101, 999.0], [101.0243, 430.0], [107.652397, 197.0], [113.024101, 335.0], [119.035004, 477.0], [141.091599, 258.0], [179.056305, 354.0], [185.082901, 277.0], [215.936203, 198.0], [222.243805, 193.0], [239.470306, 224.0], [341.112213, 560.0], [382.160004, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 45.8649 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_05:scan:4819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322485", "EXTRACTSCAN": "946", "SCANS": "946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9606000000-13a497dd8f131f78adfb"}, "peaks": [[59.012299, 490.0], [71.012299, 302.0], [85.027702, 21.0], [87.007301, 18.0], [89.022797, 541.0], [95.012299, 16.0], [101.022797, 211.0], [113.022903, 189.0], [119.033401, 212.0], [131.033203, 37.0], [143.033493, 64.0], [149.0439, 19.0], [161.044098, 71.0], [179.054596, 268.0], [341.107605, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 162.0516 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_08:scan:4328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322486", "EXTRACTSCAN": "947", "SCANS": "947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-5fe923b2f74f6a6e9a24"}, "peaks": [[59.012299, 48.0], [71.012299, 45.0], [73.027802, 13.0], [89.023003, 49.0], [101.022903, 60.0], [113.022903, 13.0], [181.070297, 999.0], [343.123108, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 97.0169 Da; putative annotation: N/A; putative formula: C4H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322487", "EXTRACTSCAN": "948", "SCANS": "948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9810000000-ed302727558c8230f07f"}, "peaks": [[59.0126, 999.0], [61.724602, 80.0], [69.033203, 143.0], [70.700203, 183.0], [71.012604, 533.0], [72.007797, 112.0], [73.028297, 106.0], [78.322701, 94.0], [78.957901, 90.0], [84.077003, 75.0], [85.028099, 130.0], [87.007599, 100.0], [87.0439, 201.0], [89.023201, 317.0], [98.023804, 143.0], [98.2687, 91.0], [101.023102, 215.0], [113.023003, 215.0], [114.018303, 200.0], [115.038696, 206.0], [119.033798, 185.0], [140.033997, 338.0], [142.0504, 94.0], [152.033997, 137.0], [155.033203, 76.0], [158.045395, 99.0], [161.337204, 81.0], [168.065308, 192.0], [168.837204, 83.0], [179.054993, 154.0], [180.066193, 101.0], [181.069199, 162.0], [186.076996, 476.0], [196.061203, 242.0], [204.050201, 99.0], [214.071594, 154.0], [235.081207, 135.0], [254.9422, 77.0], [438.127289, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307802 Ginkgolide C (delta mass: 921.0425 Da; putative annotation: N/A; putative formula: C41H47NO-1S12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1360.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8382:scan:309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322488", "EXTRACTSCAN": "949", "SCANS": "949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0649200000-bdb1665a823490226970"}, "peaks": [[113.028999, 81.0], [115.924797, 19.0], [125.023003, 406.0], [126.032097, 47.0], [129.025299, 44.0], [141.017395, 72.0], [147.046005, 49.0], [171.007904, 50.0], [175.044098, 34.0], [177.094406, 101.0], [189.128998, 63.0], [191.033203, 32.0], [195.100906, 39.0], [200.053101, 47.0], [201.051407, 39.0], [202.056396, 35.0], [204.045105, 30.0], [209.053299, 29.0], [217.045502, 31.0], [221.048203, 27.0], [221.112503, 51.0], [231.144806, 71.0], [232.139694, 29.0], [235.026398, 41.0], [245.112396, 24.0], [247.067993, 30.0], [247.856705, 30.0], [248.108597, 29.0], [249.165802, 26.0], [259.128387, 66.0], [275.786987, 20.0], [277.145813, 55.0], [295.174805, 45.0], [321.007996, 43.0], [321.139191, 54.0], [351.108307, 45.0], [359.081787, 25.0], [365.126099, 52.0], [383.133087, 999.0], [384.136108, 186.0], [403.09201, 25.0], [411.126495, 100.0], [439.126404, 258.0], [440.13269, 33.0], [516.19751, 29.0], [559.05658, 27.0], [606.078613, 28.0], [607.156189, 22.0], [809.973694, 21.0], [1134.134521, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322489", "EXTRACTSCAN": "950", "SCANS": "950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0900000000-79f766ccde745c7f3815"}, "peaks": [[95.049698, 19.0], [105.034103, 13.0], [108.021103, 15.0], [122.037003, 131.0], [123.044899, 472.0], [151.039795, 999.0], [151.046204, 19.0], [169.042603, 11.0], [169.0504, 176.0], [173.461807, 27.0], [205.159393, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:1084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322490", "EXTRACTSCAN": "951", "SCANS": "951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-1890000000-ba501a5120d00e1e5a7b"}, "peaks": [[56.0923, 15.0], [79.9571, 38.0], [80.965202, 20.0], [96.9599, 52.0], [116.153999, 14.0], [123.0448, 37.0], [129.164093, 15.0], [150.056, 99.0], [168.066498, 733.0], [168.080704, 37.0], [188.986099, 53.0], [248.023499, 999.0], [248.066498, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 43.8154 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.861000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:SF_12C_WT3_NEG:scan:3203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322491", "EXTRACTSCAN": "952", "SCANS": "952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-016a9a31c95f5e2be9db"}, "peaks": [[61.987999, 34.0], [99.925903, 35.0], [115.920898, 20.0], [116.928902, 13.0], [141.868103, 150.0], [144.045502, 999.0], [159.878693, 71.0], [187.861206, 14.0], [188.035095, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-phenylalanine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_66RZM_BESC-847-Clat-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run418:scan:1436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322492", "EXTRACTSCAN": "953", "SCANS": "953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-c8cfe4280e87083fd3d7"}, "peaks": [[58.029701, 25.0], [70.0298, 16.0], [91.055298, 34.0], [147.045197, 84.0], [164.071701, 294.0], [173.501801, 18.0], [202.078796, 138.0], [202.095901, 30.0], [202.100601, 19.0], [206.082306, 999.0], [206.093399, 16.0], [206.099106, 14.0], [274.069702, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 67.9862 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:10:scan:214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322493", "EXTRACTSCAN": "954", "SCANS": "954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-6bab49dbf54e50d5a6ec"}, "peaks": [[70.029999, 35.0], [71.025299, 20.0], [72.0093, 19.0], [95.025902, 74.0], [111.021301, 36.0], [113.037003, 489.0], [114.020699, 288.0], [131.0466, 999.0], [132.0504, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 43.0053 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002509:Neg_2243_10Add_TP5_1_R1:scan:4523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322494", "EXTRACTSCAN": "955", "SCANS": "955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-1900000000-8192d9783f988be53529"}, "peaks": [[59.012798, 43.0], [61.9874, 55.0], [71.012802, 158.0], [84.566299, 17.0], [85.028503, 20.0], [87.0075, 104.0], [115.002701, 711.0], [115.011902, 29.0], [116.005997, 33.0], [130.878296, 27.0], [132.9897, 31.0], [154.946396, 33.0], [170.986099, 54.0], [172.956406, 37.0], [175.023895, 999.0], [176.027802, 43.0], [178.992493, 33.0], [179.376495, 22.0], [198.981903, 52.0], [198.999802, 30.0], [216.990204, 43.0], [218.027802, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Oleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:16:scan:4637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322495", "EXTRACTSCAN": "956", "SCANS": "956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190200000-1736a17c540fd433fd2e"}, "peaks": [[78.959503, 87.0], [140.0121, 47.0], [152.995193, 14.0], [196.036499, 92.0], [214.0466, 27.0], [281.249115, 999.0], [478.294495, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 115.0264 Da; putative annotation: N/A; putative formula: C4H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322496", "EXTRACTSCAN": "957", "SCANS": "957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-9500000000-45899e380dfb6e935097"}, "peaks": [[57.5009, 37.0], [59.012402, 732.0], [66.247902, 40.0], [67.319504, 48.0], [71.012398, 555.0], [75.011398, 49.0], [77.200302, 43.0], [85.028, 62.0], [87.007202, 77.0], [88.039001, 128.0], [89.023003, 999.0], [101.023102, 290.0], [102.112396, 52.0], [113.023201, 221.0], [114.0186, 218.0], [119.033897, 274.0], [132.0289, 604.0], [156.739502, 51.0], [191.616501, 48.0], [267.190399, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 74.0294 Da; putative annotation: N/A; putative formula: C2H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No3_EtOH_64_1_747_sub:scan:2387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322497", "EXTRACTSCAN": "958", "SCANS": "958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-7b6894fa6aa88dcc2f15"}, "peaks": [[65.023499, 94.0], [91.019402, 323.0], [91.041199, 53.0], [92.022202, 54.0], [102.040802, 63.0], [107.029404, 48.0], [109.044098, 68.0], [117.950699, 58.0], [135.010605, 999.0], [136.014297, 175.0], [137.020401, 71.0], [153.024597, 120.0], [153.085297, 48.0], [154.953995, 46.0], [156.3638, 78.0], [162.958206, 47.0], [163.005493, 84.0], [180.979294, 53.0], [196.077393, 51.0], [209.048706, 101.0], [209.100693, 58.0], [209.212296, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 16-HDoHE (delta mass: 36.0208 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_02_serum_01_1772:scan:4433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322498", "EXTRACTSCAN": "959", "SCANS": "959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0269000000-51388dc6a89805988cf4"}, "peaks": [[57.034599, 15.0], [59.013802, 74.0], [121.102097, 12.0], [123.081497, 12.0], [125.097298, 19.0], [135.117905, 35.0], [161.133499, 16.0], [163.076401, 10.0], [169.159805, 31.0], [173.468002, 24.0], [173.477402, 33.0], [189.164902, 116.0], [202.078796, 86.0], [233.141006, 14.0], [233.154602, 611.0], [233.168594, 16.0], [261.149597, 19.0], [281.227203, 38.0], [299.237396, 39.0], [319.22821, 10.0], [325.21701, 71.0], [343.227814, 999.0], [379.248596, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G4:scan:1088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322499", "EXTRACTSCAN": "960", "SCANS": "960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0209000000-9cfefb5898ff863bf530"}, "peaks": [[106.042297, 13.0], [121.0662, 20.0], [147.081604, 45.0], [149.060898, 134.0], [163.076508, 25.0], [315.1604, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 246.1104 Da; putative annotation: N/A; putative formula: C11H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:10445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322500", "EXTRACTSCAN": "961", "SCANS": "961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-f8a22282d246c907fcf7"}, "peaks": [[59.013, 41.0], [109.029297, 14.0], [109.065498, 13.0], [119.050003, 27.0], [121.029198, 19.0], [135.045303, 16.0], [137.060699, 248.0], [138.064102, 26.0], [143.107697, 31.0], [181.050598, 999.0], [182.054001, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 210.0736 Da; putative annotation: N/A; putative formula: C7H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322501", "EXTRACTSCAN": "962", "SCANS": "962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-c21395d8a211b6fc6628"}, "peaks": [[59.013, 22.0], [71.0131, 15.0], [75.008102, 110.0], [78.958397, 33.0], [85.0289, 21.0], [87.008202, 26.0], [89.024002, 16.0], [96.9692, 177.0], [99.0084, 47.0], [101.024101, 25.0], [110.985001, 73.0], [113.0355, 13.0], [129.019196, 141.0], [131.046005, 122.0], [132.029999, 38.0], [159.029694, 54.0], [165.040207, 138.0], [166.0439, 10.0], [176.935699, 63.0], [177.040298, 29.0], [194.946304, 49.0], [195.050797, 999.0], [196.054199, 75.0], [203.067001, 34.0], [293.098694, 13.0], [294.083008, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_04:scan:3065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322502", "EXTRACTSCAN": "963", "SCANS": "963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-5e86a7218e82ad51df57"}, "peaks": [[68.742599, 14.0], [99.924797, 86.0], [100.925003, 11.0], [116.049103, 11.0], [116.927597, 63.0], [128.049698, 32.0], [130.065308, 999.0], [131.068695, 22.0], [132.080994, 10.0], [133.0112, 13.0], [144.045197, 21.0], [145.052795, 48.0], [161.8564, 43.0], [174.055496, 383.0], [175.058594, 16.0], [175.860596, 45.0], [190.848404, 151.0], [191.846497, 42.0], [208.858505, 49.0], [219.845398, 111.0], [219.991104, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Cystine (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0175_1:scan:5269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322503", "EXTRACTSCAN": "964", "SCANS": "964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2940000000-0f079961ed75bd8002bd"}, "peaks": [[74.005699, 200.0], [86.023598, 36.0], [96.959, 42.0], [96.9683, 25.0], [112.984398, 21.0], [117.995598, 39.0], [120.0112, 999.0], [151.983398, 156.0], [239.016098, 593.0], [240.020096, 19.0], [300.865387, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 200.0078 Da; putative annotation: N/A; putative formula: C7H8N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:2272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322504", "EXTRACTSCAN": "965", "SCANS": "965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-4590000000-8f379b85bd4b09e4e74b"}, "peaks": [[78.959503, 106.0], [96.969803, 595.0], [138.980499, 101.0], [168.994293, 25.0], [180.991501, 19.0], [199.001495, 721.0], [211.002396, 331.0], [229.012802, 999.0], [259.014801, 54.0], [259.034088, 25.0], [331.043396, 25.0], [429.024414, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 230.0187 Da; putative annotation: N/A; putative formula: C8H2N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:1890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322505", "EXTRACTSCAN": "966", "SCANS": "966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4190100000-77215237cd157b08a303"}, "peaks": [[78.960197, 63.0], [96.969498, 492.0], [138.979202, 134.0], [168.986801, 11.0], [192.9823, 24.0], [192.999603, 12.0], [229.013794, 999.0], [289.038086, 50.0], [459.025513, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 259.9356 Da; putative annotation: N/A; putative formula: C10N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.958000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH3-0803-NEG:scan:1827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322506", "EXTRACTSCAN": "967", "SCANS": "967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1090000000-217352a04c39f8f3352d"}, "peaks": [[78.958099, 15.0], [96.9692, 144.0], [138.979599, 19.0], [168.990005, 39.0], [199.001099, 41.0], [241.011002, 11.0], [259.022186, 999.0], [519.053589, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 218.0403 Da; putative annotation: N/A; putative formula: C12H10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_H:scan:2740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322507", "EXTRACTSCAN": "968", "SCANS": "968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-e27c6ee8b7bc780cb494"}, "peaks": [[59.012299, 14.0], [75.007301, 113.0], [87.007301, 29.0], [99.007401, 45.0], [129.018204, 183.0], [159.029099, 20.0], [177.039703, 34.0], [195.050507, 999.0], [196.053894, 26.0], [217.033401, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thymidine\u00a05'-monophosphate (delta mass: 173.9657 Da; putative annotation: N/A; putative formula: C4H3N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_C:scan:3706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322508", "EXTRACTSCAN": "969", "SCANS": "969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-6904000000-7e0e54df71b6b21789a2"}, "peaks": [[59.012402, 66.0], [71.028397, 26.0], [71.0326, 36.0], [78.957603, 999.0], [96.727699, 12.0], [96.968102, 181.0], [119.015701, 38.0], [125.034401, 483.0], [126.038002, 41.0], [176.995102, 223.0], [177.998306, 11.0], [182.020401, 14.0], [195.005798, 917.0], [196.009293, 106.0], [321.0495, 646.0], [322.052795, 177.0], [323.051514, 11.0], [417.273193, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 152.0312 Da; putative annotation: N/A; putative formula: C8H10O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:1888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322509", "EXTRACTSCAN": "970", "SCANS": "970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a71-0149700000-7a64e33f26d8f6c40b17"}, "peaks": [[80.964699, 57.0], [119.049103, 52.0], [135.041794, 37.0], [149.057404, 136.0], [157.063202, 60.0], [160.049698, 40.0], [161.059494, 40.0], [163.076096, 41.0], [166.016907, 82.0], [173.065506, 63.0], [189.057602, 55.0], [201.056396, 90.0], [207.067398, 137.0], [218.059402, 117.0], [242.118301, 99.0], [253.090195, 51.0], [267.098785, 156.0], [279.102112, 40.0], [293.078888, 41.0], [295.096313, 827.0], [297.073212, 55.0], [307.095612, 278.0], [325.105011, 515.0], [339.049011, 146.0], [339.086487, 999.0], [361.210693, 60.0], [369.095093, 458.0], [377.196808, 339.0], [379.068115, 263.0], [379.147308, 62.0], [421.261505, 98.0], [423.162811, 65.0], [423.265686, 310.0], [459.060699, 85.0], [459.079193, 102.0], [459.101715, 68.0], [459.124512, 493.0], [459.147491, 102.0], [459.171814, 340.0], [459.203094, 68.0], [459.222595, 51.0], [459.244385, 272.0], [459.269714, 306.0], [459.308685, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 67.9796 Da; putative annotation: N/A; putative formula: C3HP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096866_n:scan:1992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322510", "EXTRACTSCAN": "971", "SCANS": "971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-28021883717c982f3665"}, "peaks": [[78.957298, 17.0], [183.010406, 19.0], [197.027405, 11.0], [325.184296, 999.0], [332.995209, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 338.1214 Da; putative annotation: N/A; putative formula: C13H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250MLNEG:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322511", "EXTRACTSCAN": "972", "SCANS": "972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-7912000000-4d2719265f0562573dd1"}, "peaks": [[55.210499, 93.0], [57.358002, 104.0], [59.012798, 584.0], [71.012703, 404.0], [73.028503, 149.0], [82.7267, 102.0], [85.028397, 250.0], [87.007698, 160.0], [89.023201, 396.0], [95.012703, 127.0], [96.959, 137.0], [101.023598, 543.0], [108.210503, 105.0], [113.023201, 999.0], [117.859398, 90.0], [119.033897, 295.0], [150.466705, 126.0], [161.044296, 296.0], [179.055496, 121.0], [193.071106, 332.0], [220.368301, 375.0], [225.827393, 95.0], [336.827209, 99.0], [355.126495, 474.0], [373.707214, 117.0], [517.174011, 197.0], [679.230408, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 330.2383 Da; putative annotation: N/A; putative formula: C22H34S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.472000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C7_RC7_01_3165:scan:312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322512", "EXTRACTSCAN": "973", "SCANS": "973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0119000000-764e66a365995777ab02"}, "peaks": [[127.113197, 17.0], [139.113098, 37.0], [171.103195, 73.0], [211.134293, 96.0], [229.144897, 60.0], [311.221588, 18.0], [329.2341, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 179.0584 Da; putative annotation: N/A; putative formula: C9H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_G:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322513", "EXTRACTSCAN": "974", "SCANS": "974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-6921000000-eab4ceab13037796cd85"}, "peaks": [[51.919102, 34.0], [54.621399, 28.0], [57.033901, 77.0], [59.013, 147.0], [71.013199, 61.0], [74.458, 29.0], [75.0084, 43.0], [79.748199, 32.0], [79.956802, 219.0], [85.023804, 36.0], [85.029099, 999.0], [85.033997, 70.0], [87.008301, 51.0], [89.024101, 47.0], [95.013603, 153.0], [96.959702, 71.0], [97.466103, 35.0], [99.008598, 183.0], [99.606201, 30.0], [113.024399, 872.0], [117.0196, 43.0], [124.007301, 132.0], [129.018997, 47.0], [134.061203, 472.0], [147.992401, 45.0], [165.433197, 37.0], [172.991196, 284.0], [175.025604, 151.0], [178.050995, 853.0], [179.034302, 51.0], [191.020401, 42.0], [203.002502, 56.0], [209.029999, 83.0], [219.058197, 54.0], [231.395493, 37.0], [243.172104, 45.0], [290.106812, 413.0], [292.120789, 61.0], [307.04541, 75.0], [312.069489, 35.0], [354.121307, 64.0], [354.159302, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 120.0429 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep1:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322514", "EXTRACTSCAN": "975", "SCANS": "975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8890100000-372b83920c49078b8d06"}, "peaks": [[50.252899, 40.0], [52.400799, 38.0], [57.3297, 42.0], [59.012699, 212.0], [64.757896, 40.0], [65.256897, 38.0], [67.679298, 54.0], [67.681297, 42.0], [71.012604, 212.0], [81.302803, 42.0], [87.0075, 49.0], [89.023201, 436.0], [101.023201, 330.0], [113.0233, 196.0], [119.033897, 279.0], [142.050201, 113.0], [142.059799, 47.0], [143.033997, 70.0], [161.044693, 73.0], [179.055099, 146.0], [215.686295, 86.0], [215.696503, 999.0], [225.008194, 41.0], [253.092697, 169.0], [415.145508, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 279.9767 Da; putative annotation: N/A; putative formula: C14H4N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322515", "EXTRACTSCAN": "976", "SCANS": "976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2391000000-ab78dbaca8325561ea28"}, "peaks": [[85.028503, 183.0], [96.959099, 115.0], [118.940804, 11.0], [129.018295, 31.0], [133.012802, 11.0], [147.029007, 30.0], [179.034103, 15.0], [191.018997, 289.0], [209.029602, 999.0], [216.325302, 27.0], [266.978088, 18.0], [303.512909, 17.0], [310.968903, 30.0], [328.979095, 81.0], [371.061096, 56.0], [473.00061, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 75.0321 Da; putative annotation: N/A; putative formula: C2H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D7_483:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322516", "EXTRACTSCAN": "977", "SCANS": "977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-2b2d65f51eaff08599c5"}, "peaks": [[59.012901, 575.0], [71.0131, 392.0], [72.992401, 15.0], [74.024002, 999.0], [85.0289, 37.0], [87.008301, 17.0], [89.023903, 614.0], [95.013397, 18.0], [101.024101, 165.0], [113.024399, 137.0], [119.034897, 144.0], [131.034805, 26.0], [143.034897, 33.0], [149.045395, 16.0], [161.045395, 41.0], [179.056107, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 633.2734 Da; putative annotation: N/A; putative formula: C32H39N7O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "808.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322517", "EXTRACTSCAN": "978", "SCANS": "978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-bd73eb8f26ec51ef405e"}, "peaks": [[85.064201, 124.0], [113.059196, 115.0], [115.038498, 283.0], [131.070007, 26.0], [157.049103, 48.0], [175.059998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sildenafil (delta mass: 57.9589 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDB_n_4_6_2:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322518", "EXTRACTSCAN": "979", "SCANS": "979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1010900000-6d0cd26b158e968f9ea9"}, "peaks": [[50.506199, 26.0], [56.325298, 32.0], [70.145103, 34.0], [89.3703, 31.0], [91.901497, 113.0], [174.955795, 44.0], [178.9384, 38.0], [203.838196, 31.0], [259.761597, 37.0], [282.110291, 91.0], [285.100098, 106.0], [309.522888, 34.0], [365.911591, 39.0], [415.590912, 34.0], [445.167999, 498.0], [473.196198, 999.0], [528.560791, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RM_BESC-234-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run892:scan:5135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322519", "EXTRACTSCAN": "980", "SCANS": "980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-8ecd0d8d85e8c1eadf96"}, "peaks": [[70.029404, 11.0], [95.024803, 22.0], [111.020203, 15.0], [113.035698, 234.0], [114.0196, 125.0], [131.046204, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Olodaterol (delta mass: 18.0198 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060135:scan:736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322520", "EXTRACTSCAN": "981", "SCANS": "981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0209000000-8f3e16c1a8081f4f57c9"}, "peaks": [[129.019104, 30.0], [131.406204, 11.0], [131.472794, 13.0], [131.4785, 13.0], [131.489594, 36.0], [131.496597, 33.0], [131.503296, 30.0], [131.5112, 38.0], [131.516602, 27.0], [131.537796, 12.0], [155.107101, 25.0], [157.013901, 77.0], [175.024597, 50.0], [198.648697, 16.0], [227.164902, 43.0], [285.1698, 49.0], [297.169403, 15.0], [327.180389, 48.0], [343.17511, 179.0], [385.185486, 999.0], [386.187714, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-2-carboxylic acid (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060146:scan:383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322521", "EXTRACTSCAN": "982", "SCANS": "982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-9b923ebeec8daf234db3"}, "peaks": [[51.547699, 10.0], [53.080502, 11.0], [58.4249, 14.0], [58.4319, 29.0], [58.434399, 27.0], [58.438301, 22.0], [58.441002, 23.0], [58.444698, 23.0], [58.4478, 14.0], [66.083099, 11.0], [66.514801, 12.0], [68.185204, 10.0], [68.2286, 11.0], [72.058197, 12.0], [76.538399, 13.0], [77.239899, 12.0], [82.439102, 12.0], [84.677101, 11.0], [102.503998, 14.0], [103.996101, 11.0], [108.463699, 11.0], [109.808502, 11.0], [114.885498, 11.0], [122.425301, 12.0], [125.024399, 14.0], [128.805695, 13.0], [131.440598, 11.0], [131.447403, 22.0], [131.462799, 14.0], [131.470001, 63.0], [131.478806, 45.0], [131.486206, 50.0], [131.495605, 36.0], [131.502808, 24.0], [131.511993, 12.0], [131.525406, 15.0], [131.536499, 14.0], [131.544205, 15.0], [160.040207, 418.0], [161.043594, 29.0], [162.055801, 999.0], [163.059097, 77.0], [163.075897, 31.0], [188.035095, 21.0], [188.659393, 11.0], [188.898499, 11.0], [189.683701, 12.0], [198.759598, 27.0], [199.295898, 11.0], [202.390305, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oxiraneoctanoic acid, .eta.-hydroxy-3-octyl- (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:3603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322522", "EXTRACTSCAN": "983", "SCANS": "983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0319000000-b42a73bbd51fc1a8d587"}, "peaks": [[141.090897, 87.0], [141.127396, 18.0], [153.091095, 55.0], [155.142899, 39.0], [157.085907, 156.0], [171.101898, 61.0], [171.138504, 27.0], [187.097, 32.0], [277.217102, 54.0], [295.227997, 88.0], [313.238495, 999.0], [357.228485, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloretin (delta mass: 204.0636 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_3:scan:1223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322523", "EXTRACTSCAN": "984", "SCANS": "984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0960000000-22ed50c75f2824f16cf0"}, "peaks": [[81.033096, 11.0], [93.033203, 36.0], [119.049004, 34.0], [123.043999, 95.0], [125.023201, 122.0], [149.023499, 16.0], [167.034103, 923.0], [179.034195, 91.0], [191.0345, 20.0], [229.087097, 10.0], [273.076996, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 504.169 Da; putative annotation: N/A; putative formula: C18H32O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12c:scan:1926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322524", "EXTRACTSCAN": "985", "SCANS": "985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-31a30461bbbc4dea1ee8"}, "peaks": [[59.012299, 18.0], [71.012199, 83.0], [72.991402, 11.0], [85.028, 11.0], [87.007202, 84.0], [92.190498, 12.0], [113.023003, 13.0], [115.002197, 374.0], [175.023697, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 162.079 Da; putative annotation: N/A; putative formula: C9H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1026:scan:1305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322525", "EXTRACTSCAN": "986", "SCANS": "986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-1910000000-c5c5414bec9990c7596b"}, "peaks": [[70.029404, 80.0], [81.033997, 68.0], [83.013496, 31.0], [96.009003, 231.0], [108.045502, 660.0], [114.0196, 143.0], [120.045403, 86.0], [121.029701, 10.0], [123.045197, 568.0], [125.024399, 69.0], [137.024399, 24.0], [139.040497, 12.0], [149.024597, 11.0], [151.003601, 18.0], [163.039795, 10.0], [164.034897, 12.0], [167.034897, 999.0], [179.034698, 17.0], [181.050507, 21.0], [191.035004, 224.0], [205.061905, 35.0], [209.045502, 85.0], [214.087799, 51.0], [221.0457, 27.0], [223.072403, 429.0], [329.087189, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 118.063 Da; putative annotation: N/A; putative formula: C5H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-B-CC:scan:2626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322526", "EXTRACTSCAN": "987", "SCANS": "987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-37f595151fdba4e8aa85"}, "peaks": [[59.012299, 641.0], [67.122398, 168.0], [71.012199, 709.0], [71.0159, 164.0], [72.375099, 180.0], [85.027802, 244.0], [89.023003, 999.0], [92.109497, 390.0], [94.212502, 173.0], [101.023003, 329.0], [113.023003, 252.0], [119.033501, 407.0], [135.064896, 280.0], [196.502594, 196.0], [210.951797, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4687 - 40.0 eV (delta mass: 304.059 Da; putative annotation: N/A; putative formula: C8H12N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322527", "EXTRACTSCAN": "988", "SCANS": "988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-e2da4187a402a93bbc66"}, "peaks": [[60.7551, 16.0], [65.998398, 20.0], [92.025299, 125.0], [108.020798, 26.0], [120.792, 20.0], [126.030701, 141.0], [135.031204, 999.0], [172.139008, 21.0], [267.07309, 250.0], [401.6539, 23.0], [408.201599, 21.0], [456.897797, 22.0], [465.155212, 25.0], [527.226929, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 234.0388 Da; putative annotation: N/A; putative formula: C9H6N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322528", "EXTRACTSCAN": "989", "SCANS": "989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05du-9323000000-e047f5c2568ddcb72509"}, "peaks": [[54.2901, 52.0], [59.012501, 786.0], [61.9869, 266.0], [64.270798, 57.0], [71.012398, 746.0], [72.9916, 62.0], [75.880096, 50.0], [78.957703, 491.0], [81.959503, 52.0], [85.028, 119.0], [87.007599, 86.0], [87.404198, 64.0], [89.023003, 999.0], [92.176498, 102.0], [92.926804, 112.0], [96.958702, 216.0], [96.968498, 116.0], [101.023102, 343.0], [102.055, 60.0], [113.023201, 257.0], [119.033699, 351.0], [143.033707, 71.0], [179.055099, 331.0], [194.941299, 68.0], [198.904404, 122.0], [200.884201, 62.0], [214.882599, 105.0], [278.871094, 495.0], [279.872406, 96.0], [296.877686, 226.0], [302.691986, 71.0], [312.860992, 107.0], [314.887909, 209.0], [316.834106, 103.0], [324.118713, 77.0], [341.109009, 976.0], [342.111511, 150.0], [384.836487, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 13.8911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322529", "EXTRACTSCAN": "990", "SCANS": "990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9501000000-618a741cf501d9055573"}, "peaks": [[51.381699, 42.0], [59.009701, 53.0], [59.012501, 999.0], [61.9869, 130.0], [69.033302, 54.0], [69.754303, 44.0], [71.012398, 604.0], [72.991699, 105.0], [73.028198, 60.0], [74.526199, 44.0], [75.007301, 157.0], [78.957397, 119.0], [79.955803, 40.0], [85.028, 183.0], [87.007301, 147.0], [88.038696, 48.0], [89.0177, 85.0], [89.022903, 930.0], [94.408699, 42.0], [95.012299, 98.0], [96.958702, 230.0], [96.968102, 86.0], [99.007202, 81.0], [100.039299, 54.0], [101.023003, 362.0], [103.002098, 57.0], [111.006897, 47.0], [113.023102, 447.0], [113.034203, 89.0], [115.002296, 158.0], [115.019402, 50.0], [119.033699, 272.0], [124.006104, 45.0], [124.038498, 45.0], [131.033295, 94.0], [135.029495, 49.0], [143.033905, 103.0], [149.044495, 166.0], [161.044006, 77.0], [162.018799, 82.0], [172.714493, 48.0], [175.023499, 154.0], [175.040802, 52.0], [179.054901, 239.0], [205.051102, 62.0], [303.40329, 56.0], [336.098694, 50.0], [337.094604, 68.0], [341.108887, 333.0], [342.108093, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mycophenolic acid IV (delta mass: 388.1875 Da; putative annotation: N/A; putative formula: C16H29N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8200:scan:550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322530", "EXTRACTSCAN": "991", "SCANS": "991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000000-b56eee681944c1dcccfc"}, "peaks": [[187.076096, 11.0], [191.034698, 40.0], [203.033798, 23.0], [245.082306, 16.0], [343.191315, 29.0], [355.155304, 89.0], [387.182007, 999.0], [388.184692, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 136.0371 Da; putative annotation: N/A; putative formula: C4H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322531", "EXTRACTSCAN": "992", "SCANS": "992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-8e51c818fcb82a3628c6"}, "peaks": [[59.013199, 15.0], [74.990501, 13.0], [75.008301, 121.0], [87.0084, 11.0], [89.024101, 36.0], [117.019302, 20.0], [135.029907, 999.0], [136.033096, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of naringenin CollisionEnergy:102040 (delta mass: 206.0424 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run303:scan:1791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322532", "EXTRACTSCAN": "993", "SCANS": "993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0890000000-6e2dce76bb1a301de742"}, "peaks": [[83.013802, 12.0], [93.034599, 48.0], [107.013901, 66.0], [119.050301, 267.0], [125.024498, 13.0], [145.029602, 12.0], [151.003693, 502.0], [164.011597, 14.0], [165.019302, 24.0], [169.014297, 22.0], [175.003693, 16.0], [177.019394, 63.0], [202.078796, 12.0], [227.071304, 10.0], [243.029602, 11.0], [271.025696, 15.0], [271.047394, 15.0], [271.061005, 999.0], [273.030304, 11.0], [433.113708, 84.0], [433.243896, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 211.0808 Da; putative annotation: N/A; putative formula: C6H9N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:76", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322533", "EXTRACTSCAN": "994", "SCANS": "994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059f-9502000000-b6ab333f7497ab568795"}, "peaks": [[59.013302, 843.0], [60.016701, 190.0], [61.0173, 111.0], [62.020401, 17.0], [71.013199, 663.0], [72.016403, 148.0], [73.017197, 77.0], [73.029198, 17.0], [75.0084, 39.0], [85.029198, 74.0], [87.008301, 25.0], [89.0243, 999.0], [90.022102, 16.0], [90.027802, 269.0], [91.028603, 148.0], [92.031898, 23.0], [95.013496, 15.0], [101.024498, 283.0], [102.027702, 138.0], [103.029198, 46.0], [104.032402, 17.0], [113.024696, 254.0], [114.027397, 149.0], [115.029503, 48.0], [116.031898, 16.0], [119.035004, 204.0], [120.038498, 81.0], [121.039497, 66.0], [122.043602, 21.0], [131.035202, 41.0], [131.659195, 11.0], [132.0383, 14.0], [143.035202, 66.0], [144.038406, 42.0], [145.042206, 13.0], [161.023193, 16.0], [161.0457, 74.0], [162.0495, 24.0], [179.055603, 200.0], [179.5383, 11.0], [180.059799, 158.0], [181.058701, 82.0], [181.0746, 16.0], [182.063095, 55.0], [197.170502, 11.0], [228.098801, 23.0], [341.111603, 25.0], [342.110687, 128.0], [343.114807, 259.0], [344.117889, 795.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 328.1521 Da; putative annotation: N/A; putative formula: C16H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A5:scan:829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322534", "EXTRACTSCAN": "995", "SCANS": "995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-6ed4294e89673e06c7c9"}, "peaks": [[59.0131, 13.0], [71.013298, 16.0], [71.0494, 28.0], [99.0811, 31.0], [101.024002, 21.0], [125.097198, 18.0], [127.112602, 196.0], [153.092194, 43.0], [165.092102, 45.0], [171.1026, 999.0], [327.144989, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Enterolactone (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322535", "EXTRACTSCAN": "996", "SCANS": "996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0290000000-ab284423c8563f7803ca"}, "peaks": [[34.967201, 111.0], [107.045898, 99.0], [119.043503, 33.0], [121.063797, 49.0], [131.046906, 12.0], [133.062393, 14.0], [145.061905, 16.0], [165.054398, 46.0], [189.052002, 90.0], [251.108704, 14.0], [253.121506, 236.0], [297.108795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 115.9169 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.968000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322536", "EXTRACTSCAN": "997", "SCANS": "997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-ee2ce1c0b41d94cd45a8"}, "peaks": [[75.008598, 31.0], [92.9282, 184.0], [99.008797, 13.0], [128.035507, 13.0], [129.019394, 73.0], [177.041, 19.0], [181.070007, 11.0], [195.050507, 999.0], [196.054504, 71.0], [253.009003, 163.0], [254.014404, 13.0], [311.167786, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 172.0137 Da; putative annotation: N/A; putative formula: C6N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G1_4-:scan:5216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322537", "EXTRACTSCAN": "998", "SCANS": "998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9104000000-6316cffc5f5d83b36f94"}, "peaks": [[64.925903, 16.0], [78.959, 999.0], [96.969398, 238.0], [132.243393, 14.0], [134.047195, 145.0], [138.980804, 23.0], [149.895401, 14.0], [150.980804, 16.0], [166.985703, 14.0], [172.954193, 14.0], [177.930603, 15.0], [192.990997, 17.0], [225.385193, 16.0], [346.060089, 567.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 442.3446 Da; putative annotation: N/A; putative formula: C29H46O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C6_Hand_swab_Peach_Peach2:scan:3574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322538", "EXTRACTSCAN": "999", "SCANS": "999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-27d585c4633ad5e452ba"}, "peaks": [[50.774899, 118.0], [50.8134, 103.0], [59.013302, 999.0], [61.9874, 130.0], [66.038399, 111.0], [68.995399, 229.0], [71.013603, 831.0], [72.992996, 119.0], [74.167603, 115.0], [76.746696, 122.0], [85.138199, 122.0], [89.0242, 973.0], [94.994904, 123.0], [101.0243, 289.0], [111.844002, 144.0], [112.985802, 179.0], [113.024597, 237.0], [119.034798, 251.0], [125.097198, 149.0], [164.091599, 140.0], [179.057602, 258.0], [187.098007, 237.0], [235.327301, 160.0], [278.522003, 130.0], [347.1297, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 32.0264 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060073:scan:568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322539", "EXTRACTSCAN": "1000", "SCANS": "1000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-8d8c66c1ace7fb1809d4"}, "peaks": [[58.426701, 12.0], [58.4361, 15.0], [58.438301, 13.0], [58.439098, 10.0], [58.446098, 19.0], [58.449799, 15.0], [58.4515, 12.0], [78.035004, 12.0], [106.029999, 45.0], [121.029602, 38.0], [122.024803, 99.0], [123.032303, 11.0], [131.455002, 15.0], [131.467804, 12.0], [131.473099, 27.0], [131.480606, 32.0], [131.486801, 11.0], [131.490402, 20.0], [131.498703, 13.0], [131.5103, 34.0], [131.516693, 17.0], [131.525696, 15.0], [131.541504, 14.0], [131.546707, 10.0], [140.035294, 23.0], [150.019699, 999.0], [163.039703, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 380.2003 Da; putative annotation: N/A; putative formula: C17H38N2O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:5938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322540", "EXTRACTSCAN": "1001", "SCANS": "1001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-bf192f48670abe875488"}, "peaks": [[179.108597, 51.0], [191.110199, 10.0], [245.155594, 51.0], [255.234497, 18.0], [271.134003, 21.0], [277.217987, 13.0], [289.146088, 23.0], [295.205811, 13.0], [311.202393, 54.0], [313.218994, 126.0], [339.19809, 181.0], [357.208588, 999.0], [737.404419, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 936.5866 Da; putative annotation: N/A; putative formula: C57H80N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1293.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:5992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322541", "EXTRACTSCAN": "1002", "SCANS": "1002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-647be8b289b901c7e35e"}, "peaks": [[179.1091, 38.0], [191.108902, 16.0], [245.154602, 35.0], [271.133789, 10.0], [289.14621, 26.0], [311.203705, 34.0], [313.218903, 147.0], [339.197296, 147.0], [357.208405, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 210.071 Da; putative annotation: N/A; putative formula: C13H11N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322542", "EXTRACTSCAN": "1003", "SCANS": "1003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-5902000000-d5daaac2cc2415c47432"}, "peaks": [[59.014099, 667.0], [61.643398, 140.0], [71.014702, 241.0], [84.712997, 135.0], [89.024902, 577.0], [101.025597, 319.0], [113.026497, 162.0], [119.035202, 300.0], [165.056396, 342.0], [178.027496, 309.0], [193.050903, 999.0], [195.068497, 342.0], [254.199203, 140.0], [310.581207, 162.0], [341.105103, 308.0], [371.177399, 284.0], [551.276123, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 914.6032 Da; putative annotation: N/A; putative formula: C56H78N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1271.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:8832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322543", "EXTRACTSCAN": "1004", "SCANS": "1004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-c7ec02a22f7a1314f6a2"}, "peaks": [[166.216599, 21.0], [179.108597, 39.0], [245.157806, 46.0], [289.146393, 34.0], [311.201111, 27.0], [313.219208, 115.0], [339.196198, 198.0], [357.208405, 999.0], [444.501892, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 564.243 Da; putative annotation: N/A; putative formula: C36H37O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "774.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322544", "EXTRACTSCAN": "1005", "SCANS": "1005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290000000-a024a108ec5274c10fe2"}, "peaks": [[59.299, 12.0], [66.553596, 13.0], [68.066803, 14.0], [70.834198, 22.0], [79.282204, 13.0], [89.880898, 13.0], [107.850601, 15.0], [128.034302, 18.0], [150.016205, 101.0], [164.031799, 22.0], [166.048096, 131.0], [168.027298, 79.0], [181.535706, 14.0], [192.027206, 66.0], [210.037994, 999.0], [217.690002, 16.0], [257.73111, 17.0], [278.103088, 30.0], [296.112091, 309.0], [296.143799, 27.0], [360.414612, 17.0], [418.390015, 16.0], [447.272186, 16.0], [642.502319, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:PDA_1mgmL_neg:scan:929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322545", "EXTRACTSCAN": "1006", "SCANS": "1006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-cb59b6e09b3df204fce5"}, "peaks": [[60.027699, 33.0], [88.574799, 33.0], [170.410294, 33.0], [180.328094, 37.0], [183.521698, 34.0], [204.065704, 210.0], [205.073395, 418.0], [220.097595, 999.0], [221.032104, 67.0], [222.214294, 52.0], [237.064697, 127.0], [264.088409, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 333.9803 Da; putative annotation: N/A; putative formula: C15H12OP2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 15 eV:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322546", "EXTRACTSCAN": "1007", "SCANS": "1007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0900000000-133f0e0ba4403f0cfa65"}, "peaks": [[85.028603, 33.0], [87.007698, 46.0], [110.988503, 10.0], [111.007599, 702.0], [112.011101, 39.0], [129.0186, 48.0], [154.997696, 33.0], [173.007706, 123.0], [189.979996, 31.0], [190.016296, 92.0], [190.985794, 22.0], [191.018097, 999.0], [191.053497, 21.0], [192.021606, 74.0], [192.050705, 20.0], [193.021896, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 38.0023 Da; putative annotation: N/A; putative formula: H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_58_EMR_04_75_DM_Hilic_neg-EMR_04_75_DM:scan:1355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322547", "EXTRACTSCAN": "1008", "SCANS": "1008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0920000000-4593cfc4a024e16ae695"}, "peaks": [[43.0177, 22.0], [59.014801, 60.0], [71.014603, 19.0], [89.024101, 95.0], [101.021004, 90.0], [111.0084, 277.0], [113.025703, 36.0], [115.042999, 12.0], [157.074005, 182.0], [163.061295, 107.0], [181.070801, 999.0], [183.072495, 91.0], [191.038193, 15.0], [219.043198, 306.0], [219.059692, 33.0], [219.0746, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: guanine|2-amino-3,7-dihydropurin-6-one (delta mass: 132.1143 Da; putative annotation: N/A; putative formula: C3H12N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D151_NEG:scan:1572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322548", "EXTRACTSCAN": "1009", "SCANS": "1009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0920000000-bd27f5169f87609b9fea"}, "peaks": [[61.987801, 11.0], [82.040497, 12.0], [107.035698, 29.0], [108.019798, 73.0], [126.030296, 29.0], [130.080994, 14.0], [130.0867, 300.0], [133.014893, 277.0], [150.041397, 999.0], [282.083405, 213.0], [282.100006, 13.0], [282.251007, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 47.3211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322549", "EXTRACTSCAN": "1010", "SCANS": "1010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3539000000-d06e075ce778e8f5e6d9"}, "peaks": [[59.012402, 176.0], [61.9869, 16.0], [66.0392, 35.0], [71.012398, 74.0], [87.007401, 15.0], [89.022903, 228.0], [101.023003, 55.0], [113.0233, 49.0], [119.033501, 120.0], [131.033401, 29.0], [141.015396, 41.0], [142.018906, 26.0], [143.033997, 53.0], [149.044495, 21.0], [161.0448, 77.0], [179.055603, 332.0], [180.058197, 23.0], [279.231995, 28.0], [280.237091, 110.0], [283.242493, 15.0], [283.265106, 57.0], [284.246613, 20.0], [284.267212, 291.0], [327.232086, 24.0], [328.236786, 34.0], [328.284393, 26.0], [341.108093, 999.0], [342.111298, 151.0], [388.155914, 142.0], [388.253815, 80.0], [388.290497, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 35.6711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:3247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322550", "EXTRACTSCAN": "1011", "SCANS": "1011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0119000000-44892a06b1c67408241f"}, "peaks": [[59.012402, 29.0], [71.012398, 21.0], [89.022697, 50.0], [101.023003, 19.0], [113.0233, 16.0], [119.033203, 40.0], [143.033997, 20.0], [161.044601, 33.0], [179.055603, 153.0], [197.020996, 16.0], [215.032593, 194.0], [341.108185, 999.0], [377.086792, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sinapic acid (delta mass: 79.9728 Da; putative annotation: N/A; putative formula: C4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_16:scan:2139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322551", "EXTRACTSCAN": "1012", "SCANS": "1012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-954841bcca2e8dd517bb"}, "peaks": [[79.9562, 43.0], [96.9589, 81.0], [112.984596, 11.0], [149.023895, 15.0], [152.010101, 27.0], [164.046997, 65.0], [169.049896, 11.0], [179.070404, 71.0], [193.013702, 17.0], [208.036804, 310.0], [209.039597, 23.0], [222.994202, 11.0], [223.060303, 999.0], [223.113007, 15.0], [224.063705, 68.0], [282.976898, 18.0], [302.985413, 12.0], [303.019287, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3',5'-cyclic monophosphate (delta mass: 233.0652 Da; putative annotation: N/A; putative formula: C7H11N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_C1-C12_NEG:scan:2098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322552", "EXTRACTSCAN": "1013", "SCANS": "1013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0509000000-1d530b8887f38b3810f0"}, "peaks": [[78.959, 34.0], [134.038498, 15.0], [134.041107, 29.0], [134.0466, 577.0], [135.050903, 26.0], [173.517899, 25.0], [173.527496, 35.0], [192.991302, 20.0], [328.012787, 28.0], [328.023407, 36.0], [328.044189, 999.0], [329.047485, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline (delta mass: 206.1004 Da; putative annotation: N/A; putative formula: C8H19N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322553", "EXTRACTSCAN": "1014", "SCANS": "1014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-4b899104c9914351cdca"}, "peaks": [[52.8372, 12.0], [59.013199, 144.0], [63.272099, 13.0], [85.029404, 18.0], [92.040001, 38.0], [100.076897, 59.0], [105.469101, 16.0], [116.059898, 37.0], [117.408798, 16.0], [126.0411, 35.0], [144.041199, 25.0], [144.053101, 999.0], [145.056107, 32.0], [163.048904, 27.0], [197.525696, 18.0], [265.153198, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[(4-Hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dienylidene)methyl]benzenesulfonic acid (delta mass: 404.0701 Da; putative annotation: N/A; putative formula: C14H16N2O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_2a_NEG:scan:2346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322554", "EXTRACTSCAN": "1015", "SCANS": "1015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1009000000-9f44c2da182beab8f098"}, "peaks": [[79.956398, 104.0], [80.963997, 27.0], [95.268501, 10.0], [107.049103, 21.0], [209.060303, 13.0], [218.721695, 27.0], [218.748703, 38.0], [301.124207, 14.0], [303.15921, 12.0], [366.054901, 31.0], [381.0802, 999.0], [381.122314, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 20.0061 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G12_716:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322555", "EXTRACTSCAN": "1016", "SCANS": "1016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9507000000-c8cd6310111551b05a10"}, "peaks": [[59.013199, 441.0], [71.013298, 244.0], [72.992599, 10.0], [73.028999, 11.0], [83.013397, 13.0], [85.029198, 32.0], [87.008301, 13.0], [89.024101, 383.0], [95.013496, 11.0], [101.0243, 173.0], [113.024498, 112.0], [119.034897, 174.0], [131.034897, 23.0], [143.034805, 33.0], [149.045303, 14.0], [161.045303, 36.0], [179.056, 165.0], [341.10849, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coumatetralyl (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_506:scan:8118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322556", "EXTRACTSCAN": "1017", "SCANS": "1017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-9cf408dce2747a4fa9bb"}, "peaks": [[93.034698, 13.0], [106.042397, 54.0], [119.050201, 11.0], [135.045395, 41.0], [138.031998, 12.0], [141.071106, 156.0], [187.039597, 33.0], [219.081604, 35.0], [247.1129, 202.0], [263.108002, 14.0], [291.102814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bexarotene (delta mass: 135.9745 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:6098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322557", "EXTRACTSCAN": "1018", "SCANS": "1018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0009000000-7b7c7adcf88564e5c335"}, "peaks": [[112.985603, 85.0], [257.154297, 15.0], [303.2117, 999.0], [305.191193, 107.0], [317.191498, 13.0], [335.200714, 16.0], [347.201385, 620.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 316.0789 Da; putative annotation: N/A; putative formula: C13H16O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_60RM_BESC-845-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run761:scan:1020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322558", "EXTRACTSCAN": "1019", "SCANS": "1019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0119000000-79726cfbb2870af27ab4"}, "peaks": [[108.022102, 28.0], [109.0252, 12.0], [109.029602, 25.0], [152.011597, 129.0], [153.014206, 15.0], [153.019501, 73.0], [154.022797, 32.0], [165.019608, 12.0], [202.078796, 174.0], [202.095901, 26.0], [202.100601, 21.0], [315.072388, 985.0], [316.075714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of rutin (delta mass: 464.0933 Da; putative annotation: N/A; putative formula: C20H17N8O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1073.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322559", "EXTRACTSCAN": "1020", "SCANS": "1020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0119007000-5b0b02840a0119177456"}, "peaks": [[82.126602, 12.0], [89.697601, 12.0], [100.669403, 10.0], [105.121902, 14.0], [106.063904, 11.0], [106.792801, 12.0], [121.028297, 13.0], [125.023399, 17.0], [142.307495, 12.0], [151.002701, 67.0], [154.174805, 14.0], [178.997803, 59.0], [202.892197, 13.0], [243.029495, 20.0], [245.0448, 14.0], [255.029297, 97.0], [256.03479, 16.0], [271.024597, 150.0], [272.029999, 37.0], [300.027405, 999.0], [301.03421, 525.0], [302.038788, 47.0], [339.407593, 14.0], [343.044708, 14.0], [521.569519, 15.0], [587.529419, 14.0], [609.146118, 995.0], [610.150024, 267.0], [686.842896, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 424.1191 Da; putative annotation: N/A; putative formula: C12H20N6O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-3-E228_IR002__287:scan:4620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322560", "EXTRACTSCAN": "1021", "SCANS": "1021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9401000000-56d30950e2f99c2abab7"}, "peaks": [[58.004799, 162.0], [59.012199, 999.0], [59.157799, 139.0], [69.133202, 140.0], [71.012199, 813.0], [76.737198, 132.0], [83.191399, 142.0], [89.022797, 601.0], [100.242104, 139.0], [101.022797, 310.0], [113.022697, 300.0], [119.033302, 209.0], [128.078903, 143.0], [141.015396, 150.0], [171.992493, 158.0], [175.421402, 156.0], [223.082001, 197.0], [341.108887, 605.0], [655.106201, 187.0], [765.634705, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 146.0255 Da; putative annotation: N/A; putative formula: C3H6N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.40.LWS1_neg:scan:3172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322561", "EXTRACTSCAN": "1022", "SCANS": "1022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-2c2b45cd84e6fef070ef"}, "peaks": [[85.029503, 86.0], [87.009003, 31.0], [93.035103, 28.0], [111.0448, 11.0], [119.050003, 23.0], [127.039803, 55.0], [163.040405, 16.0], [173.0448, 34.0], [179.0345, 20.0], [191.056396, 999.0], [192.059204, 68.0], [335.173706, 12.0], [337.091095, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 121.0768 Da; putative annotation: N/A; putative formula: C5H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-root-S1_Run1057:scan:3837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322562", "EXTRACTSCAN": "1023", "SCANS": "1023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-bf5277fed10fcd860b3f"}, "peaks": [[59.013199, 13.0], [71.013298, 27.0], [85.029198, 13.0], [89.024101, 53.0], [101.0242, 54.0], [119.034897, 13.0], [120.060997, 12.0], [120.069801, 237.0], [163.061401, 28.0], [181.071701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 333.1323 Da; putative annotation: N/A; putative formula: C16H19N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322563", "EXTRACTSCAN": "1024", "SCANS": "1024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-d3a38a5666051b4482b0"}, "peaks": [[85.064301, 117.0], [88.986603, 14.0], [111.007301, 31.0], [113.059402, 116.0], [115.038696, 280.0], [131.070206, 28.0], [157.0495, 46.0], [175.060196, 999.0], [332.124695, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 488.3516 Da; putative annotation: N/A; putative formula: C31H44N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.461000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:2590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322564", "EXTRACTSCAN": "1025", "SCANS": "1025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9807300000-9329f508dae461f7010a"}, "peaks": [[59.012798, 323.0], [71.0131, 295.0], [72.992401, 15.0], [73.028702, 38.0], [83.013496, 14.0], [85.028999, 33.0], [87.0084, 25.0], [89.0242, 449.0], [95.013397, 14.0], [97.029404, 18.0], [97.065697, 10.0], [101.024399, 246.0], [113.024597, 165.0], [119.034798, 148.0], [125.097298, 60.0], [131.034897, 33.0], [143.035202, 55.0], [149.0448, 17.0], [161.046204, 122.0], [179.055298, 248.0], [187.098206, 39.0], [221.066406, 45.0], [341.111115, 999.0], [487.347412, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Hydroxyphenyllactic acid (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_78NEG:scan:3448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322565", "EXTRACTSCAN": "1026", "SCANS": "1026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-8b2d614fab560ffcd3ee"}, "peaks": [[50.713299, 10.0], [51.978401, 13.0], [63.471199, 10.0], [72.4226, 11.0], [72.919701, 10.0], [72.993401, 37.0], [76.007896, 11.0], [93.4869, 12.0], [96.960503, 20.0], [97.119797, 11.0], [97.402397, 12.0], [100.496696, 12.0], [106.197899, 12.0], [106.944504, 14.0], [107.050903, 14.0], [119.051003, 187.0], [121.030098, 35.0], [134.037994, 19.0], [135.046097, 342.0], [163.041306, 387.0], [175.0448, 10.0], [176.730103, 12.0], [181.052094, 999.0], [203.033997, 24.0], [238.580002, 15.0], [239.0112, 139.0], [239.088196, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 182.0789 Da; putative annotation: N/A; putative formula: C10H16O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:3161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322566", "EXTRACTSCAN": "1027", "SCANS": "1027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-9df1aa08e84b99c89b91"}, "peaks": [[50.5928, 13.0], [59.013302, 27.0], [71.013496, 39.0], [79.854897, 15.0], [82.5868, 16.0], [85.029297, 17.0], [89.0243, 70.0], [101.024597, 88.0], [114.887199, 16.0], [163.061493, 22.0], [181.071899, 999.0], [213.631805, 17.0], [216.292496, 17.0], [281.043701, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 174.0527 Da; putative annotation: D-(?)-Quinic acid - 30.0 eV; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322567", "EXTRACTSCAN": "1028", "SCANS": "1028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-3900000000-4098181e2f80f152de71"}, "peaks": [[55.017502, 21.0], [57.033298, 17.0], [59.012501, 57.0], [71.012497, 314.0], [72.991699, 42.0], [73.028297, 138.0], [76.710899, 14.0], [79.959099, 14.0], [83.012703, 36.0], [85.028198, 122.0], [86.495102, 14.0], [87.007202, 24.0], [89.023201, 194.0], [93.033302, 132.0], [95.048203, 15.0], [97.028198, 19.0], [99.0075, 96.0], [99.044098, 22.0], [101.023201, 366.0], [109.028297, 22.0], [111.007401, 40.0], [111.043999, 71.0], [112.986801, 255.0], [113.023201, 105.0], [113.808899, 13.0], [115.002197, 14.0], [117.111504, 14.0], [119.0336, 40.0], [125.023003, 14.0], [129.018402, 94.0], [131.034195, 31.0], [137.023193, 90.0], [142.997894, 26.0], [143.033905, 24.0], [145.013504, 25.0], [153.314606, 16.0], [155.034103, 65.0], [161.044907, 55.0], [163.060303, 59.0], [173.009293, 74.0], [173.0448, 473.0], [179.056, 19.0], [181.070999, 999.0], [191.018906, 23.0], [193.071396, 131.0], [196.661407, 14.0], [197.445694, 17.0], [243.125702, 18.0], [309.11969, 63.0], [355.125, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cianidanol CollisionEnergy:102040 (delta mass: 172.11 Da; putative annotation: N/A; putative formula: C9H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096897_n:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322568", "EXTRACTSCAN": "1029", "SCANS": "1029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0490000000-9b621ce0a819babf8d7d"}, "peaks": [[59.012402, 35.0], [78.957603, 11.0], [83.012199, 15.0], [83.048798, 15.0], [85.479202, 10.0], [97.028, 26.0], [99.007698, 12.0], [109.028198, 101.0], [121.028297, 22.0], [123.0439, 52.0], [125.023201, 94.0], [125.096298, 19.0], [135.044296, 14.0], [137.0233, 124.0], [137.032898, 12.0], [139.039093, 19.0], [149.0233, 33.0], [151.039398, 47.0], [151.111694, 15.0], [155.1073, 11.0], [161.023804, 14.0], [161.060104, 44.0], [162.031204, 12.0], [164.010803, 15.0], [165.018799, 37.0], [166.026398, 10.0], [173.081696, 18.0], [175.040604, 14.0], [179.034195, 63.0], [187.039597, 24.0], [187.097107, 17.0], [188.047607, 22.0], [202.062698, 17.0], [203.071198, 122.0], [205.050201, 117.0], [214.194901, 10.0], [237.114594, 14.0], [245.082199, 233.0], [247.061905, 33.0], [281.072815, 20.0], [289.07251, 999.0], [291.12561, 25.0], [325.062408, 72.0], [381.170105, 17.0], [399.182312, 19.0], [443.171387, 150.0], [461.233185, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 115.9182 Da; putative annotation: N/A; putative formula: C3O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:4372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322569", "EXTRACTSCAN": "1030", "SCANS": "1030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9400000000-682e247034541082c82b"}, "peaks": [[56.995201, 31.0], [59.012901, 33.0], [59.013401, 42.0], [59.013802, 31.0], [71.012001, 31.0], [71.012604, 84.0], [71.0131, 143.0], [71.013702, 182.0], [71.014297, 138.0], [71.014801, 79.0], [79.956703, 31.0], [79.957397, 37.0], [85.029404, 33.0], [89.023499, 39.0], [89.0243, 59.0], [89.025101, 56.0], [89.025902, 35.0], [92.9245, 40.0], [92.9254, 119.0], [92.926201, 378.0], [92.927101, 700.0], [92.927902, 999.0], [92.928802, 877.0], [92.929604, 533.0], [92.930496, 216.0], [92.931297, 51.0], [101.022102, 32.0], [101.023102, 69.0], [101.024002, 109.0], [101.025002, 111.0], [101.025902, 72.0], [101.026901, 34.0], [181.064499, 50.0], [181.066803, 179.0], [181.069107, 340.0], [181.071396, 493.0], [181.0737, 440.0], [181.076004, 271.0], [181.0784, 115.0], [181.080704, 33.0], [188.940002, 30.0], [198.890305, 36.0], [198.893005, 45.0], [198.895706, 34.0], [238.882996, 35.0], [238.886505, 38.0], [239.030106, 35.0], [297.001801, 40.0], [297.006714, 47.0], [297.011505, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 348.1607 Da; putative annotation: N/A; putative formula: C16H28O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_31.46:scan:441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322570", "EXTRACTSCAN": "1031", "SCANS": "1031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009002000-7c0fd23e0ad822d09a80"}, "peaks": [[183.013306, 14.0], [197.027603, 25.0], [311.173187, 21.0], [324.151215, 22.0], [325.1828, 999.0], [480.295807, 12.0], [481.280914, 12.0], [673.352112, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 231.9984 Da; putative annotation: N/A; putative formula: C4H9O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322571", "EXTRACTSCAN": "1032", "SCANS": "1032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-7beb865bf9d21f1d8e74"}, "peaks": [[59.013599, 66.0], [71.013702, 51.0], [72.992996, 132.0], [73.029404, 27.0], [85.029404, 34.0], [89.0243, 98.0], [101.024399, 60.0], [103.003601, 124.0], [113.024399, 205.0], [129.019302, 29.0], [131.034897, 107.0], [133.014297, 28.0], [157.014099, 28.0], [163.024796, 22.0], [175.024704, 41.0], [193.035202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neochlorogenic acid (delta mass: 312.0856 Da; putative annotation: N/A; putative formula: C15H20O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322572", "EXTRACTSCAN": "1033", "SCANS": "1033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1908000000-d43d8d16f8777ee0b1db"}, "peaks": [[58.298199, 28.0], [59.582298, 23.0], [68.145599, 97.0], [89.9552, 23.0], [118.828903, 23.0], [135.0439, 63.0], [138.598297, 24.0], [140.951401, 21.0], [162.928696, 24.0], [173.045502, 33.0], [179.0345, 380.0], [191.055603, 470.0], [195.322403, 25.0], [238.923706, 28.0], [353.088409, 999.0], [353.132385, 56.0], [434.752106, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 156.0038 Da; putative annotation: N/A; putative formula: C6H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_21RF17250_NEG:scan:110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322573", "EXTRACTSCAN": "1034", "SCANS": "1034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-ddb2aec7ee1010160d3c"}, "peaks": [[68.182404, 13.0], [85.027901, 17.0], [87.007301, 46.0], [111.0075, 256.0], [129.018005, 21.0], [133.013, 72.0], [159.009598, 11.0], [168.888794, 16.0], [173.007996, 32.0], [191.018997, 999.0], [213.001205, 11.0], [248.846695, 73.0], [346.817108, 18.0], [347.019714, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 724.3235 Da; putative annotation: N/A; putative formula: C40H40N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1217.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C7_BC7_01_3261:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322574", "EXTRACTSCAN": "1035", "SCANS": "1035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0002900000-e7aa913001eb2a09734e"}, "peaks": [[99.007202, 11.0], [113.026703, 12.0], [127.040604, 11.0], [147.0495, 10.0], [176.073196, 11.0], [242.110703, 10.0], [313.143585, 68.0], [329.147797, 12.0], [331.155212, 167.0], [341.158386, 17.0], [420.553589, 11.0], [493.208801, 999.0], [494.208588, 127.0], [722.261719, 33.0], [723.334717, 16.0], [953.176819, 14.0], [964.940979, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 60.0221 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_33_HILICneg:scan:12386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322575", "EXTRACTSCAN": "1036", "SCANS": "1036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9205100000-b6367180136d641f3b62"}, "peaks": [[53.124199, 195.0], [59.014099, 513.0], [71.014198, 330.0], [81.308296, 225.0], [89.024803, 545.0], [96.413902, 206.0], [99.782097, 190.0], [101.024597, 376.0], [179.058304, 304.0], [340.986389, 267.0], [355.124908, 999.0], [401.17511, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 135.9745 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201904_SW_2040_neg:scan:4760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322576", "EXTRACTSCAN": "1037", "SCANS": "1037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-2b4731a531aba961f091"}, "peaks": [[60.577301, 10.0], [80.264397, 10.0], [96.9599, 34.0], [144.045303, 134.0], [148.887604, 10.0], [188.035202, 999.0], [201.332901, 11.0], [204.980698, 11.0], [210.0168, 36.0], [228.014999, 25.0], [256.009796, 49.0], [278.93399, 64.0], [280.009186, 16.0], [323.99881, 23.0], [324.112915, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 204.0779 Da; putative annotation: N/A; putative formula: C6H13N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:10234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322577", "EXTRACTSCAN": "1038", "SCANS": "1038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-5961100000-a3df08244f1e40a6413a"}, "peaks": [[59.013, 759.0], [71.0131, 604.0], [87.044502, 72.0], [89.023903, 999.0], [91.913498, 151.0], [101.024002, 371.0], [101.060402, 163.0], [112.985397, 73.0], [113.0243, 255.0], [115.003601, 236.0], [116.477997, 65.0], [117.528503, 69.0], [119.034698, 338.0], [121.029503, 70.0], [125.024399, 66.0], [131.034805, 134.0], [133.013901, 343.0], [135.044998, 334.0], [145.310898, 66.0], [149.045303, 100.0], [160.298294, 64.0], [161.133499, 394.0], [163.076706, 76.0], [165.055496, 145.0], [165.190399, 78.0], [169.014008, 148.0], [169.398499, 68.0], [177.056, 96.0], [179.056198, 99.0], [187.112396, 66.0], [191.056198, 74.0], [193.014008, 83.0], [193.532501, 71.0], [203.071304, 914.0], [204.0746, 177.0], [205.123199, 905.0], [206.126694, 148.0], [249.113205, 649.0], [249.125198, 102.0], [250.116394, 198.0], [257.245789, 73.0], [309.59491, 64.0], [315.721405, 69.0], [325.106903, 356.0], [326.112701, 73.0], [361.557709, 75.0], [420.402313, 72.0], [429.175507, 231.0], [430.178986, 89.0], [497.187988, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 240.084 Da; putative annotation: N/A; putative formula: C8H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322578", "EXTRACTSCAN": "1039", "SCANS": "1039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-e8799595c52731a5ac54"}, "peaks": [[59.0131, 14.0], [62.683601, 10.0], [71.0131, 19.0], [75.008102, 87.0], [78.958397, 66.0], [85.029198, 18.0], [87.0084, 14.0], [89.024002, 19.0], [92.927597, 65.0], [94.924599, 11.0], [96.969299, 147.0], [99.008598, 27.0], [101.0242, 14.0], [110.9851, 201.0], [110.988403, 14.0], [111.008698, 15.0], [111.988503, 14.0], [112.9897, 22.0], [113.024597, 28.0], [119.035103, 10.0], [126.270103, 11.0], [129.019196, 121.0], [131.035095, 11.0], [140.829407, 11.0], [141.019302, 10.0], [159.0298, 60.0], [160.033707, 14.0], [165.040207, 117.0], [174.039993, 12.0], [176.936096, 37.0], [177.040298, 21.0], [179.057297, 12.0], [194.946701, 32.0], [195.042404, 21.0], [195.050903, 999.0], [196.054092, 71.0], [221.066696, 14.0], [224.998398, 11.0], [273.791412, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-aspartic acid (delta mass: 175.0534 Da; putative annotation: N/A; putative formula: C12H5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD2-0803-NEG:scan:1911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322579", "EXTRACTSCAN": "1040", "SCANS": "1040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-ea141e6e851fad87a78c"}, "peaks": [[59.0154, 17.0], [88.038696, 116.0], [96.968498, 34.0], [101.025703, 15.0], [112.041298, 32.0], [114.018501, 70.0], [115.002602, 58.0], [130.052094, 142.0], [156.034393, 47.0], [174.042892, 999.0], [198.902206, 42.0], [349.064514, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 80.0046 Da; putative annotation: N/A; putative formula: C8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD4-0803-NEG:scan:1550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322580", "EXTRACTSCAN": "1041", "SCANS": "1041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9573000000-42ea8b4330a2370421a3"}, "peaks": [[78.960701, 187.0], [96.972702, 999.0], [138.981903, 47.0], [150.982605, 260.0], [158.930099, 175.0], [168.995697, 26.0], [176.941193, 211.0], [241.0177, 808.0], [248.956406, 42.0], [259.021606, 86.0], [259.037506, 43.0], [338.995789, 498.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 174.1103 Da; putative annotation: N/A; putative formula: C9H20O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_11:scan:5064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322581", "EXTRACTSCAN": "1042", "SCANS": "1042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-2900010000-15a8af4de523ed933838"}, "peaks": [[53.5005, 23.0], [55.417099, 23.0], [59.012299, 123.0], [64.468597, 21.0], [68.390404, 24.0], [71.012398, 146.0], [73.027496, 24.0], [87.007103, 37.0], [89.022903, 174.0], [101.022903, 106.0], [113.023201, 119.0], [119.033997, 31.0], [131.0811, 760.0], [143.033096, 35.0], [156.077301, 27.0], [161.043793, 51.0], [173.102905, 999.0], [173.1194, 35.0], [179.054993, 219.0], [180.4832, 24.0], [208.907593, 24.0], [221.065704, 128.0], [426.603699, 27.0], [477.190002, 24.0], [484.0625, 28.0], [503.158813, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 482.0685 Da; putative annotation: N/A; putative formula: C25H14N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:1281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322582", "EXTRACTSCAN": "1043", "SCANS": "1043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2900000000-1be1cb0d05e8c8787337"}, "peaks": [[50.362099, 27.0], [51.6138, 23.0], [53.316502, 28.0], [53.399502, 29.0], [57.955002, 23.0], [63.611801, 25.0], [66.553802, 27.0], [68.723801, 26.0], [69.177101, 25.0], [69.326103, 25.0], [69.948303, 25.0], [80.686996, 32.0], [85.028999, 63.0], [86.440002, 31.0], [87.008202, 114.0], [96.2202, 29.0], [109.563202, 32.0], [111.004997, 60.0], [111.008598, 704.0], [129.018997, 46.0], [134.616699, 32.0], [142.728607, 29.0], [146.916504, 31.0], [151.1241, 28.0], [161.779404, 34.0], [173.008698, 45.0], [191.019501, 999.0], [191.028305, 39.0], [192.022903, 46.0], [195.216095, 34.0], [199.129807, 35.0], [202.477402, 38.0], [219.525604, 34.0], [220.100693, 33.0], [225.590393, 31.0], [227.738495, 32.0], [277.636597, 31.0], [279.534302, 34.0], [300.999298, 67.0], [315.008087, 34.0], [323.577301, 43.0], [355.211487, 35.0], [356.127808, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Val - 40.0 eV (delta mass: 43.9368 Da; putative annotation: N/A; putative formula: H-2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_C_FrNEG:scan:4549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322583", "EXTRACTSCAN": "1044", "SCANS": "1044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-834f5968c066fc4933df"}, "peaks": [[73.039597, 26.0], [73.039902, 79.0], [73.040199, 140.0], [73.040497, 192.0], [73.040802, 160.0], [73.0411, 96.0], [73.041397, 36.0], [100.076302, 14.0], [100.076698, 19.0], [100.077202, 16.0], [116.067802, 12.0], [116.068398, 20.0], [116.069, 28.0], [116.069603, 90.0], [116.070198, 314.0], [116.070801, 646.0], [116.071404, 999.0], [116.071999, 998.0], [116.072601, 645.0], [116.073196, 314.0], [116.073799, 89.0], [116.074303, 28.0], [116.074898, 20.0], [116.0755, 13.0], [127.087502, 17.0], [127.088203, 16.0], [129.100906, 21.0], [129.101593, 79.0], [129.102295, 165.0], [129.102997, 256.0], [129.103699, 256.0], [129.104401, 165.0], [129.105103, 80.0], [129.105804, 23.0], [173.088699, 17.0], [173.089798, 63.0], [173.090805, 217.0], [173.091904, 412.0], [173.093002, 598.0], [173.094101, 538.0], [173.0952, 333.0], [173.096207, 144.0], [173.097305, 41.0], [173.098404, 14.0], [217.116196, 32.0], [217.117706, 58.0], [217.119202, 81.0], [217.120697, 68.0], [217.122192, 41.0], [217.123703, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 20-Hydroxy-4Z,7Z,10Z,13Z,16Z,18E-docosahexaenoic acid (delta mass: 36.0209 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_01_serum_10_1781:scan:4293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322584", "EXTRACTSCAN": "1045", "SCANS": "1045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1397000000-5a5b2218491e341d9e36"}, "peaks": [[59.013802, 97.0], [67.055099, 15.0], [71.013702, 13.0], [71.050201, 81.0], [80.965103, 35.0], [92.876099, 12.0], [93.071198, 19.0], [97.065804, 18.0], [101.475998, 11.0], [105.070999, 24.0], [107.086502, 43.0], [119.086403, 25.0], [121.102303, 42.0], [129.040405, 12.0], [133.102203, 111.0], [135.117996, 56.0], [145.101898, 17.0], [147.117798, 18.0], [149.133896, 32.0], [159.117996, 47.0], [161.133698, 29.0], [163.076508, 14.0], [163.149399, 12.0], [173.133606, 41.0], [173.473907, 24.0], [175.148804, 15.0], [187.149506, 76.0], [189.164902, 23.0], [202.078796, 96.0], [227.180496, 63.0], [236.848694, 12.0], [241.196198, 372.0], [245.191101, 26.0], [247.170502, 13.0], [268.153412, 13.0], [271.170593, 15.0], [273.258606, 17.0], [281.227386, 523.0], [281.244995, 27.0], [285.186005, 307.0], [295.227814, 26.0], [299.238098, 340.0], [321.173706, 17.0], [325.217194, 400.0], [325.238098, 25.0], [343.227814, 999.0], [379.21521, 11.0], [379.248901, 27.0], [379.285309, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUBERIC ACID (delta mass: 74.0726 Da; putative annotation: N/A; putative formula: H6N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322585", "EXTRACTSCAN": "1046", "SCANS": "1046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0920000000-3ae86a06fdb628527bd6"}, "peaks": [[83.048698, 73.0], [109.064499, 19.0], [111.080101, 999.0], [129.090698, 37.0], [171.1017, 32.0], [173.080795, 831.0], [201.112396, 25.0], [215.128403, 33.0], [227.128006, 20.0], [229.143997, 45.0], [247.118393, 184.0], [247.1548, 305.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_A7_449:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322586", "EXTRACTSCAN": "1047", "SCANS": "1047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9504000000-9ef8c179fd5d148350c2"}, "peaks": [[51.025299, 17.0], [55.3396, 19.0], [59.012901, 691.0], [59.0159, 24.0], [71.013, 443.0], [72.992699, 23.0], [73.028999, 27.0], [85.028999, 45.0], [87.008301, 19.0], [89.023804, 575.0], [89.029198, 32.0], [101.024002, 227.0], [113.024498, 187.0], [119.034599, 172.0], [131.034805, 51.0], [143.034393, 34.0], [149.046097, 29.0], [153.9039, 23.0], [161.045395, 86.0], [179.056, 299.0], [288.603912, 19.0], [295.581207, 20.0], [341.077393, 21.0], [341.108612, 999.0], [348.029297, 23.0], [472.524689, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 97.9771 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1694_Ld1s_spleen_P79_1_20200815002410:scan:80", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322587", "EXTRACTSCAN": "1048", "SCANS": "1048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9113000000-b3af78bd1aee919fe003"}, "peaks": [[73.6483, 33.0], [78.954803, 999.0], [86.3713, 31.0], [96.968697, 283.0], [124.006302, 51.0], [134.046707, 125.0], [159.379501, 29.0], [160.087494, 38.0], [208.336197, 34.0], [211.000793, 38.0], [232.950699, 33.0], [238.598801, 39.0], [268.728607, 34.0], [301.972198, 32.0], [346.055786, 560.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_E4_n:scan:19", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322588", "EXTRACTSCAN": "1049", "SCANS": "1049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-ba94219f57904c66e095"}, "peaks": [[73.028, 176.0], [81.033096, 11.0], [83.048798, 39.0], [85.028, 33.0], [93.033096, 459.0], [99.007301, 67.0], [99.043701, 59.0], [101.023003, 10.0], [111.043701, 324.0], [129.018005, 31.0], [137.023102, 179.0], [143.033798, 67.0], [155.033798, 195.0], [173.044601, 999.0], [241.010193, 10.0], [241.032806, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 350.136 Da; putative annotation: N/A; putative formula: C12H23N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097025_n:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322589", "EXTRACTSCAN": "1050", "SCANS": "1050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zni-9615200000-fe3e9ff7abc63de6cfdf"}, "peaks": [[51.9487, 111.0], [52.559101, 97.0], [59.012402, 985.0], [71.012299, 847.0], [76.839302, 111.0], [82.793701, 157.0], [87.007103, 146.0], [89.023003, 999.0], [101.022797, 276.0], [112.9841, 239.0], [113.023102, 268.0], [123.0439, 238.0], [131.033096, 136.0], [143.069901, 139.0], [144.754501, 163.0], [149.044907, 153.0], [151.039795, 152.0], [157.086899, 146.0], [162.1875, 142.0], [189.849899, 161.0], [197.043594, 202.0], [239.053604, 185.0], [262.006897, 135.0], [274.120789, 148.0], [277.148102, 164.0], [303.123993, 457.0], [321.131714, 164.0], [333.135193, 369.0], [345.155304, 160.0], [348.129211, 215.0], [349.134308, 295.0], [351.145111, 287.0], [453.176788, 405.0], [483.187897, 365.0], [529.184021, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 95.9976 Da; putative annotation: N/A; putative formula: C2HN4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322590", "EXTRACTSCAN": "1051", "SCANS": "1051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-5c988328bae00768c33e"}, "peaks": [[59.010799, 28.0], [59.013901, 999.0], [59.017101, 23.0], [71.013901, 313.0], [73.029503, 26.0], [73.9562, 12.0], [78.959198, 80.0], [79.957497, 166.0], [80.916801, 27.0], [80.965202, 95.0], [83.013901, 23.0], [85.029404, 22.0], [89.024498, 272.0], [91.460701, 32.0], [94.980904, 217.0], [101.024498, 339.0], [101.0308, 29.0], [113.024498, 33.0], [119.035004, 425.0], [137.919693, 16.0], [149.045502, 32.0], [209.067093, 51.0], [245.033096, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 388.1224 Da; putative annotation: N/A; putative formula: C16H25N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_64_st2a_FR_6h_5ul_ddms2:scan:1099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322591", "EXTRACTSCAN": "1052", "SCANS": "1052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mo-9524000000-0186eede177958575735"}, "peaks": [[53.020699, 55.0], [59.012699, 851.0], [61.987202, 380.0], [65.439102, 58.0], [66.281502, 56.0], [67.3992, 50.0], [67.508202, 51.0], [71.012604, 356.0], [73.358597, 61.0], [77.963303, 55.0], [78.446098, 54.0], [81.570999, 54.0], [88.1707, 54.0], [89.023201, 399.0], [90.926498, 58.0], [94.8564, 58.0], [95.149101, 65.0], [101.0233, 218.0], [113.023102, 105.0], [115.790398, 50.0], [118.677498, 56.0], [119.033798, 225.0], [134.621506, 54.0], [138.606598, 59.0], [139.131897, 62.0], [145.691895, 57.0], [156.618393, 59.0], [161.0439, 61.0], [162.938904, 75.0], [165.604095, 55.0], [179.055099, 326.0], [182.287094, 68.0], [185.5401, 58.0], [199.944199, 55.0], [206.765305, 58.0], [208.890503, 53.0], [216.497604, 144.0], [216.505798, 186.0], [231.446701, 53.0], [231.833405, 65.0], [235.877396, 58.0], [257.100708, 54.0], [268.566895, 54.0], [314.71701, 59.0], [330.968201, 60.0], [339.185791, 57.0], [341.107513, 999.0], [357.640411, 59.0], [370.079407, 58.0], [476.895691, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 494.2171 Da; putative annotation: N/A; putative formula: C19H30N10O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.425000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:9696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322592", "EXTRACTSCAN": "1053", "SCANS": "1053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0001900000-665048d6e15e4954eb8d"}, "peaks": [[54.802601, 41.0], [59.0131, 24.0], [89.023903, 16.0], [91.913101, 20.0], [191.107407, 15.0], [313.144592, 66.0], [331.154907, 126.0], [332.1586, 19.0], [443.388306, 11.0], [493.207397, 999.0], [494.210907, 266.0], [495.212311, 17.0], [750.68927, 11.0], [762.361328, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-diphosphate (delta mass: 79.9666 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:4463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322593", "EXTRACTSCAN": "1054", "SCANS": "1054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9300000000-bd812ed6f760b90f763d"}, "peaks": [[78.954803, 17.0], [78.955399, 22.0], [78.9561, 29.0], [78.956802, 99.0], [78.957397, 344.0], [78.958099, 672.0], [78.958702, 999.0], [78.959396, 928.0], [78.960098, 580.0], [78.960701, 258.0], [78.961403, 72.0], [78.962097, 27.0], [78.9627, 24.0], [78.963402, 14.0], [78.964104, 12.0], [134.043198, 15.0], [134.044601, 44.0], [134.046097, 75.0], [134.047607, 92.0], [134.049103, 67.0], [134.050507, 37.0], [134.052002, 10.0], [158.917801, 11.0], [158.919693, 42.0], [158.9216, 136.0], [158.923492, 238.0], [158.9254, 318.0], [158.927307, 253.0], [158.929199, 148.0], [158.931107, 50.0], [158.932999, 11.0], [176.934692, 13.0], [176.936905, 13.0], [407.996796, 18.0], [408.004608, 31.0], [408.01239, 36.0], [408.020203, 27.0], [408.028015, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-phenylalanine (delta mass: 234.1098 Da; putative annotation: N/A; putative formula: C10H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL44:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322594", "EXTRACTSCAN": "1055", "SCANS": "1055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0980000000-3f48c84ea527479bf544"}, "peaks": [[58.030201, 32.0], [70.030502, 23.0], [91.055496, 53.0], [103.055603, 24.0], [143.047195, 11.0], [147.045502, 218.0], [164.072098, 825.0], [185.045303, 13.0], [206.083206, 999.0], [396.177612, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-glutamic acid (delta mass: 57.9583 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV3_3:scan:825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322595", "EXTRACTSCAN": "1056", "SCANS": "1056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-d55c0f4199fd6a0045e7"}, "peaks": [[59.012501, 74.0], [70.8666, 20.0], [97.722603, 11.0], [102.054298, 54.0], [128.034302, 272.0], [129.037903, 13.0], [144.065598, 105.0], [146.044296, 15.0], [150.015594, 12.0], [166.048004, 23.0], [170.0457, 206.0], [188.056305, 999.0], [189.058701, 40.0], [192.029694, 12.0], [210.037292, 285.0], [211.039993, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 678.3098 Da; putative annotation: N/A; putative formula: C31H50O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1125.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:7230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322596", "EXTRACTSCAN": "1057", "SCANS": "1057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0408900000-02cf7b7ad468537ee8ef"}, "peaks": [[151.003601, 18.0], [173.530899, 201.0], [173.550995, 241.0], [175.637604, 12.0], [178.996902, 21.0], [213.391693, 11.0], [255.028702, 24.0], [271.025299, 35.0], [300.026398, 557.0], [301.034088, 472.0], [367.424713, 13.0], [398.0448, 13.0], [447.091888, 999.0], [448.09491, 58.0], [486.959686, 12.0], [788.076416, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 12.932 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:2711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322597", "EXTRACTSCAN": "1058", "SCANS": "1058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-5900000000-647a005b33beabb3e026"}, "peaks": [[72.044098, 587.0], [73.047302, 14.0], [74.0233, 14.0], [83.023598, 38.0], [85.0392, 136.0], [87.007202, 14.0], [87.055, 13.0], [96.018997, 11.0], [96.958702, 14.0], [97.0392, 44.0], [98.023399, 41.0], [98.0345, 472.0], [99.037498, 13.0], [110.034798, 36.0], [111.007301, 20.0], [112.026398, 29.0], [116.9272, 33.0], [125.023201, 16.0], [127.049896, 999.0], [128.053604, 52.0], [137.022202, 10.0], [140.045303, 374.0], [140.056305, 14.0], [141.0495, 13.0], [153.040695, 22.0], [154.061203, 260.0], [155.056198, 29.0], [176.894501, 36.0], [180.028107, 74.0], [194.905106, 43.0], [195.051407, 55.0], [197.067093, 228.0], [197.083801, 14.0], [198.069901, 19.0], [199.850494, 25.0], [206.048203, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 79.8606 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.917000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322598", "EXTRACTSCAN": "1059", "SCANS": "1059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1920000000-ff08f78cc19fc5a4ff8e"}, "peaks": [[79.955803, 161.0], [80.9636, 40.0], [120.044197, 11.0], [147.031204, 48.0], [160.039093, 12.0], [162.054901, 999.0], [242.012497, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 314.2248 Da; putative annotation: N/A; putative formula: C21H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:6876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322599", "EXTRACTSCAN": "1060", "SCANS": "1060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900010000-4c7f0a88c1defe1e53fc"}, "peaks": [[56.364399, 13.0], [59.013599, 69.0], [71.013702, 59.0], [72.992996, 143.0], [73.029404, 26.0], [85.029503, 36.0], [89.024399, 105.0], [96.960098, 23.0], [101.024399, 51.0], [103.0037, 123.0], [113.024399, 191.0], [129.019394, 28.0], [131.035004, 110.0], [133.014206, 30.0], [157.014099, 31.0], [163.024796, 26.0], [175.024796, 46.0], [193.0354, 999.0], [461.29129, 36.0], [507.258514, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 297.1428 Da; putative annotation: N/A; putative formula: C14H24N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322600", "EXTRACTSCAN": "1061", "SCANS": "1061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-122a7edb0e4a1e5158ab"}, "peaks": [[59.013599, 71.0], [71.013702, 50.0], [72.992996, 132.0], [73.029297, 28.0], [85.029297, 34.0], [89.0243, 99.0], [101.024399, 53.0], [103.0037, 117.0], [113.024399, 204.0], [129.019196, 29.0], [131.034897, 91.0], [133.014099, 24.0], [157.014297, 34.0], [163.024704, 18.0], [175.024597, 45.0], [193.035294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 320.1473 Da; putative annotation: N/A; putative formula: C14H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322601", "EXTRACTSCAN": "1062", "SCANS": "1062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-2901000000-dac6dd306c0bc2c91d9a"}, "peaks": [[55.953499, 16.0], [59.013401, 45.0], [71.013802, 44.0], [71.416901, 16.0], [75.0084, 46.0], [77.592903, 18.0], [85.029297, 156.0], [87.008698, 19.0], [89.024101, 21.0], [95.013702, 72.0], [95.898399, 17.0], [99.008598, 80.0], [103.003601, 81.0], [104.259201, 18.0], [104.425903, 21.0], [113.012703, 23.0], [113.024399, 999.0], [117.018799, 34.0], [129.019394, 53.0], [140.587006, 19.0], [143.107605, 401.0], [157.013901, 26.0], [159.678604, 20.0], [175.024704, 355.0], [193.035904, 153.0], [319.139404, 295.0], [361.753204, 20.0], [376.784302, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 440.1897 Da; putative annotation: N/A; putative formula: C21H33N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "630.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:4406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322602", "EXTRACTSCAN": "1063", "SCANS": "1063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-f4317279806b6197c2aa"}, "peaks": [[76.714699, 11.0], [79.454399, 10.0], [82.989197, 12.0], [87.007599, 12.0], [100.2071, 11.0], [128.274597, 12.0], [144.044403, 135.0], [146.060104, 399.0], [154.948807, 10.0], [167.707397, 12.0], [172.039505, 21.0], [190.050095, 999.0], [211.554199, 12.0], [225.359695, 11.0], [257.060211, 11.0], [416.843903, 12.0], [453.675293, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 176.0547 Da; putative annotation: N/A; putative formula: C4H8N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:1395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322603", "EXTRACTSCAN": "1064", "SCANS": "1064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2390000000-4882ee38592d15778ead"}, "peaks": [[57.0336, 23.0], [59.012798, 25.0], [85.028503, 284.0], [89.023399, 11.0], [89.0345, 15.0], [129.018402, 48.0], [132.040604, 31.0], [133.013397, 23.0], [147.029099, 32.0], [173.007706, 10.0], [175.046906, 11.0], [191.019104, 272.0], [209.029694, 999.0], [209.066101, 121.0], [215.885498, 12.0], [215.897903, 20.0], [303.495514, 15.0], [303.515594, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 117.0786 Da; putative annotation: N/A; putative formula: C5H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16RM_BESC-234-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run850:scan:3897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322604", "EXTRACTSCAN": "1065", "SCANS": "1065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-19a296d1d5a08c3034e3"}, "peaks": [[59.013199, 14.0], [71.013298, 27.0], [89.0242, 44.0], [101.024399, 52.0], [116.071701, 467.0], [119.034401, 13.0], [163.061401, 23.0], [181.071701, 999.0], [298.15509, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Gly-Leu (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322605", "EXTRACTSCAN": "1066", "SCANS": "1066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0529000000-21820f2605d45251e749"}, "peaks": [[70.887398, 12.0], [77.230003, 15.0], [78.929398, 19.0], [87.162598, 18.0], [87.441704, 13.0], [87.465599, 16.0], [89.882896, 12.0], [100.961403, 13.0], [107.090599, 16.0], [130.087204, 447.0], [134.264694, 17.0], [143.119095, 47.0], [169.097794, 106.0], [187.108795, 23.0], [198.913101, 18.0], [256.203003, 241.0], [256.228088, 23.0], [300.158905, 43.0], [300.192688, 999.0], [300.227509, 38.0], [344.221405, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 233.1413 Da; putative annotation: N/A; putative formula: C14H19NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_B2:scan:974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322606", "EXTRACTSCAN": "1067", "SCANS": "1067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-9ab99611dddcf69db3f2"}, "peaks": [[51.533401, 118.0], [55.985001, 120.0], [59.0131, 567.0], [65.894501, 137.0], [71.013298, 657.0], [89.0242, 999.0], [99.268097, 120.0], [101.024399, 253.0], [113.024597, 264.0], [119.035301, 345.0], [149.291702, 143.0], [168.336197, 139.0], [179.055298, 248.0], [214.011795, 157.0], [254.943695, 137.0], [351.459808, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Cinnamoylglycine (delta mass: 80.9669 Da; putative annotation: N/A; putative formula: C3H-1NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:7282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322607", "EXTRACTSCAN": "1068", "SCANS": "1068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0590000000-a587029da5abcf05addc"}, "peaks": [[59.012299, 34.0], [74.023201, 13.0], [117.069099, 46.0], [121.027702, 109.0], [130.064407, 91.0], [132.0802, 17.0], [160.074905, 473.0], [202.985504, 30.0], [203.031799, 41.0], [204.064606, 999.0], [284.265015, 15.0], [285.170685, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 182.0942 Da; putative annotation: N/A; putative formula: C10H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060124:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322608", "EXTRACTSCAN": "1069", "SCANS": "1069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0900000000-b6026beb6549f7612729"}, "peaks": [[85.029602, 56.0], [95.013802, 32.0], [103.003799, 15.0], [113.024399, 520.0], [131.035095, 20.0], [131.431702, 11.0], [131.444595, 19.0], [131.4496, 11.0], [131.461899, 30.0], [131.468201, 32.0], [131.477997, 16.0], [131.492401, 15.0], [131.504105, 11.0], [131.516602, 10.0], [145.060806, 13.0], [157.013901, 13.0], [175.024704, 491.0], [181.0504, 81.0], [181.086807, 336.0], [193.035202, 999.0], [210.077103, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 154.1356 Da; putative annotation: N/A; putative formula: C10H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060146:scan:2200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322609", "EXTRACTSCAN": "1070", "SCANS": "1070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0901000000-b9cf712c877345539e43"}, "peaks": [[81.4076, 17.0], [83.730698, 18.0], [84.584602, 19.0], [85.029503, 90.0], [88.886703, 17.0], [95.013802, 60.0], [96.671799, 16.0], [96.795403, 16.0], [99.981697, 15.0], [103.003502, 28.0], [108.4002, 17.0], [113.0243, 999.0], [113.3424, 17.0], [114.027802, 23.0], [120.944901, 19.0], [129.019699, 35.0], [130.842804, 19.0], [131.444199, 52.0], [131.458694, 24.0], [131.470001, 50.0], [131.474899, 26.0], [131.478302, 26.0], [131.488907, 52.0], [131.498703, 51.0], [131.503296, 57.0], [131.510605, 74.0], [131.519394, 32.0], [131.523697, 28.0], [131.533203, 17.0], [131.554092, 38.0], [131.680405, 16.0], [134.102005, 17.0], [136.794495, 18.0], [143.549194, 18.0], [155.107605, 272.0], [157.013794, 56.0], [157.621902, 19.0], [158.017593, 28.0], [175.024597, 727.0], [186.338501, 19.0], [195.459305, 17.0], [233.626602, 20.0], [235.503403, 17.0], [268.162689, 49.0], [268.194489, 18.0], [270.142487, 32.0], [301.310608, 15.0], [312.15271, 392.0], [313.154694, 38.0], [321.583405, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100831 3-Indoxylsulfate|IOS|3-Indolyl Sulfate|Urinary indican|indol-3-yl sulfate|3-Indoxylsulfuric acid|3-Sulfooxy-1H-Indole|3-Indoxyl sulfate (delta mass: 12.4977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:11005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322610", "EXTRACTSCAN": "1071", "SCANS": "1071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-8690000000-8373f185f379497103ff"}, "peaks": [[77.039803, 45.0], [79.709801, 23.0], [79.957497, 999.0], [80.965302, 396.0], [81.953903, 67.0], [82.9618, 27.0], [92.0504, 18.0], [118.030602, 19.0], [120.045601, 61.0], [131.037598, 174.0], [131.625595, 12.0], [132.045502, 772.0], [133.049301, 113.0], [146.025101, 13.0], [183.138199, 12.0], [201.113602, 23.0], [211.136002, 10.0], [211.324203, 68.0], [212.002502, 767.0], [212.747101, 34.0], [212.839401, 16.0], [212.871094, 18.0], [213.004593, 370.0], [213.998993, 301.0], [215.002594, 50.0], [215.998703, 16.0], [217.003006, 24.0], [217.145004, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9,11,12a-Trihydroxy-2,3-dimethoxy-8-(3-methylbut-2-enyl)-6,6a-dihydrochromeno[3,4-b]chromen-12-one (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:2701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322611", "EXTRACTSCAN": "1072", "SCANS": "1072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000900000-2db9a8a05d8101f83526"}, "peaks": [[112.984398, 19.0], [177.0186, 11.0], [190.062805, 18.0], [218.058105, 27.0], [219.065903, 77.0], [222.961105, 11.0], [395.113586, 18.0], [397.093414, 70.0], [411.108795, 14.0], [412.117004, 51.0], [427.140106, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(5,7-Dimethoxy-4-oxochromen-2-yl)propanoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322612", "EXTRACTSCAN": "1073", "SCANS": "1073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0560-0090000000-8e8761501da5da9275b2"}, "peaks": [[67.017403, 110.0], [97.028, 22.0], [153.054703, 54.0], [175.039703, 24.0], [189.054993, 12.0], [190.026306, 137.0], [190.063095, 12.0], [200.047501, 23.0], [203.034302, 82.0], [205.050095, 852.0], [205.086502, 74.0], [215.071106, 45.0], [218.058105, 62.0], [233.081802, 999.0], [277.071686, 521.0], [345.060211, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 402.1291 Da; putative annotation: N/A; putative formula: C14H27O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322613", "EXTRACTSCAN": "1074", "SCANS": "1074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0719000000-f6dab954b16d40cb4e12"}, "peaks": [[83.042503, 10.0], [107.049004, 66.0], [119.049202, 25.0], [151.0383, 16.0], [153.054306, 30.0], [153.586899, 10.0], [163.039001, 446.0], [174.955597, 11.0], [181.050003, 87.0], [195.065598, 467.0], [214.098694, 15.0], [215.106201, 17.0], [227.107193, 32.0], [242.095001, 27.0], [243.102798, 10.0], [253.086395, 37.0], [257.118103, 11.0], [271.095886, 13.0], [285.113892, 18.0], [288.091797, 11.0], [303.123596, 999.0], [304.91629, 12.0], [369.092712, 20.0], [379.091095, 21.0], [379.139709, 411.0], [401.121613, 60.0], [658.664795, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 378.1311 Da; putative annotation: N/A; putative formula: C19H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097031_n:scan:716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322614", "EXTRACTSCAN": "1075", "SCANS": "1075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9733000000-e7315073d70d2d7babf2"}, "peaks": [[57.400799, 113.0], [59.012299, 597.0], [71.012199, 445.0], [75.007401, 232.0], [78.905899, 129.0], [89.023102, 999.0], [101.023003, 290.0], [113.022797, 153.0], [117.342598, 161.0], [119.0336, 536.0], [161.045303, 179.0], [179.055496, 372.0], [179.712402, 233.0], [188.762405, 144.0], [263.611786, 215.0], [286.08551, 429.0], [289.073486, 218.0], [300.1008, 236.0], [301.10849, 655.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 212.0734 Da; putative annotation: N/A; putative formula: C8H12N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098472_n:scan:614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322615", "EXTRACTSCAN": "1076", "SCANS": "1076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kbr-9823000000-40859e08f0adf22e29a3"}, "peaks": [[53.9879, 165.0], [59.012402, 999.0], [68.196999, 190.0], [70.897598, 165.0], [71.012199, 568.0], [89.022903, 952.0], [101.022903, 692.0], [113.022797, 447.0], [119.0336, 386.0], [125.023598, 344.0], [131.895493, 195.0], [135.308899, 182.0], [140.460205, 172.0], [153.054092, 230.0], [179.054703, 388.0], [200.883408, 188.0], [270.300201, 199.0], [289.070312, 451.0], [303.81839, 205.0], [311.411713, 230.0], [323.09671, 219.0], [376.880615, 190.0], [389.16861, 216.0], [425.535187, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 424.1665 Da; putative annotation: N/A; putative formula: C22H25N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-SIR12a:scan:5732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322616", "EXTRACTSCAN": "1077", "SCANS": "1077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-1944000000-01c669a48d1d42f7202a"}, "peaks": [[58.028099, 21.0], [74.023003, 92.0], [85.027702, 54.0], [86.023201, 37.0], [92.189102, 20.0], [99.054802, 59.0], [125.034401, 17.0], [127.049698, 12.0], [128.033905, 350.0], [141.065598, 18.0], [143.044907, 599.0], [145.028198, 42.0], [145.060699, 30.0], [146.0448, 58.0], [153.065506, 41.0], [160.005997, 192.0], [160.018997, 12.0], [166.097107, 31.0], [167.0448, 54.0], [167.081802, 23.0], [171.039902, 10.0], [171.076599, 15.0], [177.032196, 61.0], [179.0439, 116.0], [180.058701, 11.0], [181.061295, 21.0], [184.107697, 10.0], [185.055206, 35.0], [191.018799, 35.0], [192.021805, 12.0], [197.055801, 37.0], [209.029694, 76.0], [210.033005, 24.0], [210.087494, 154.0], [211.033295, 23.0], [213.0336, 10.0], [228.098801, 12.0], [242.078201, 24.0], [254.078003, 212.0], [272.088898, 314.0], [277.122498, 16.0], [288.065887, 106.0], [306.076508, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 445.1245 Da; putative annotation: N/A; putative formula: C20H15N9O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "654.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN12a:scan:4851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322617", "EXTRACTSCAN": "1078", "SCANS": "1078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2290000000-4f883069e6490850fd78"}, "peaks": [[57.032902, 13.0], [85.027802, 241.0], [90.603302, 11.0], [129.018005, 20.0], [133.013, 18.0], [135.043396, 12.0], [147.028702, 26.0], [179.033798, 12.0], [191.002396, 16.0], [191.018707, 182.0], [209.029297, 999.0], [282.005402, 14.0], [328.577209, 10.0], [347.501007, 10.0], [351.438904, 11.0], [459.290588, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 250.1206 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:14636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322618", "EXTRACTSCAN": "1079", "SCANS": "1079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9430000000-6cbbd8a3ca57a0115c15"}, "peaks": [[58.004501, 27.0], [59.012402, 631.0], [61.987, 248.0], [70.255096, 23.0], [71.012398, 467.0], [72.432404, 26.0], [72.991798, 86.0], [74.566299, 24.0], [85.028198, 47.0], [87.007301, 30.0], [89.017601, 60.0], [89.023003, 999.0], [99.043701, 56.0], [101.023003, 293.0], [112.984497, 87.0], [113.023102, 176.0], [119.033699, 216.0], [141.191803, 26.0], [142.259201, 30.0], [146.965195, 35.0], [157.010696, 274.0], [161.0448, 39.0], [161.132507, 144.0], [164.926697, 28.0], [179.054794, 87.0], [205.122803, 388.0], [206.126694, 47.0], [208.935806, 63.0], [224.998703, 43.0], [225.925705, 81.0], [249.113297, 499.0], [250.117294, 58.0], [346.509705, 28.0], [353.367188, 29.0], [362.374298, 29.0], [362.426605, 30.0], [369.546814, 31.0], [429.174713, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 350.0202 Da; putative annotation: N/A; putative formula: C6H14N4O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322619", "EXTRACTSCAN": "1080", "SCANS": "1080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900200000-381b390ef8316a4f526d"}, "peaks": [[59.012402, 10.0], [61.9869, 76.0], [71.012398, 10.0], [85.028099, 87.0], [87.007401, 18.0], [93.033203, 33.0], [111.043503, 11.0], [127.039101, 24.0], [129.974396, 46.0], [171.0289, 12.0], [191.055298, 999.0], [192.058807, 66.0], [405.101501, 335.0], [406.106598, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 272.1623 Da; putative annotation: N/A; putative formula: C14H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:7838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322620", "EXTRACTSCAN": "1081", "SCANS": "1081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-7900500000-80e0f0aef76c5a3a9993"}, "peaks": [[51.252701, 33.0], [57.0331, 79.0], [59.012501, 469.0], [64.3946, 38.0], [64.995102, 46.0], [71.012398, 413.0], [78.989998, 49.0], [85.027901, 94.0], [87.422501, 47.0], [89.022903, 640.0], [92.178596, 96.0], [101.023102, 212.0], [102.257896, 40.0], [112.984497, 141.0], [113.023201, 160.0], [118.904198, 46.0], [119.033798, 276.0], [125.023399, 49.0], [142.171707, 46.0], [143.033707, 63.0], [149.095596, 262.0], [153.091202, 144.0], [161.044693, 146.0], [167.106796, 632.0], [168.110397, 51.0], [179.054794, 288.0], [225.148697, 132.0], [228.246994, 46.0], [243.160294, 105.0], [317.987305, 47.0], [405.213715, 999.0], [406.214203, 208.0], [451.218994, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 128.047 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322621", "EXTRACTSCAN": "1082", "SCANS": "1082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-7accfb4457642f8d3c16"}, "peaks": [[68.509201, 34.0], [69.1381, 181.0], [69.142303, 150.0], [96.7798, 124.0], [102.169403, 37.0], [105.033302, 55.0], [108.572502, 34.0], [109.028198, 40.0], [110.149101, 32.0], [118.410103, 40.0], [122.035599, 100.0], [123.043503, 490.0], [149.023407, 56.0], [150.031006, 389.0], [151.038696, 999.0], [151.050293, 76.0], [172.227798, 43.0], [224.048004, 62.0], [267.066101, 132.0], [282.089905, 170.0], [297.097595, 114.0], [297.243591, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 142.0268 Da; putative annotation: N/A; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322622", "EXTRACTSCAN": "1083", "SCANS": "1083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-569a93e0867541b55779"}, "peaks": [[53.832401, 13.0], [58.202499, 13.0], [59.012501, 42.0], [68.996597, 12.0], [70.597504, 43.0], [71.012497, 75.0], [71.295097, 12.0], [81.033203, 17.0], [81.467697, 13.0], [84.500397, 12.0], [85.028, 21.0], [87.007401, 19.0], [88.488098, 12.0], [93.033401, 14.0], [95.048698, 25.0], [95.207901, 11.0], [96.780701, 13.0], [101.889099, 14.0], [106.943901, 14.0], [108.019501, 23.0], [109.028, 42.0], [113.0224, 19.0], [122.035698, 55.0], [123.043701, 359.0], [125.022598, 17.0], [133.636093, 12.0], [134.035797, 16.0], [149.0233, 61.0], [150.030807, 504.0], [151.038696, 999.0], [151.048294, 12.0], [163.038895, 17.0], [169.013, 19.0], [177.712906, 13.0], [188.442307, 12.0], [311.131287, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 144.0423 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322623", "EXTRACTSCAN": "1084", "SCANS": "1084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-e0abec5f4f379120152e"}, "peaks": [[59.0126, 15.0], [71.012604, 11.0], [71.182999, 14.0], [78.957802, 11.0], [87.007401, 19.0], [93.033302, 12.0], [95.049004, 16.0], [105.033302, 27.0], [108.0205, 31.0], [109.028198, 27.0], [121.027802, 13.0], [122.035599, 59.0], [123.043701, 334.0], [149.023102, 42.0], [150.030899, 483.0], [151.038696, 999.0], [193.049896, 20.0], [276.878601, 11.0], [313.059601, 14.0], [313.090698, 51.0], [313.239014, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 184.1096 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322624", "EXTRACTSCAN": "1085", "SCANS": "1085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pj0-8911000000-b20522ef5b467ef9a252"}, "peaks": [[57.0345, 79.0], [58.005901, 40.0], [59.013901, 999.0], [59.016899, 41.0], [69.034599, 110.0], [71.010399, 42.0], [71.013901, 618.0], [73.029503, 149.0], [83.0504, 29.0], [85.029503, 198.0], [89.024597, 387.0], [91.458, 50.0], [91.463799, 46.0], [95.013901, 48.0], [95.887299, 29.0], [99.009102, 34.0], [101.0243, 289.0], [111.139603, 31.0], [113.024696, 181.0], [115.255898, 34.0], [119.0354, 85.0], [119.050201, 42.0], [125.023697, 42.0], [127.076897, 65.0], [131.034698, 44.0], [133.050705, 74.0], [133.102798, 32.0], [139.113007, 297.0], [148.166504, 37.0], [149.045898, 57.0], [151.061005, 243.0], [154.268906, 33.0], [155.072098, 68.0], [161.0457, 77.0], [165.091797, 35.0], [175.0616, 77.0], [179.056503, 133.0], [183.102798, 912.0], [185.118698, 83.0], [197.118805, 150.0], [207.103302, 48.0], [225.113007, 218.0], [244.5103, 41.0], [295.102997, 90.0], [299.336609, 33.0], [313.114105, 432.0], [326.095703, 36.0], [479.253113, 42.0], [487.211609, 35.0], [497.424194, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 166.0986 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322625", "EXTRACTSCAN": "1086", "SCANS": "1086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-6910000000-6aaa4f66f85730c8a3a4"}, "peaks": [[59.013901, 771.0], [68.995697, 205.0], [71.013802, 468.0], [73.029503, 130.0], [81.070999, 50.0], [83.013702, 31.0], [83.050301, 42.0], [85.029503, 149.0], [87.008598, 15.0], [89.024399, 282.0], [91.4618, 59.0], [95.014, 21.0], [97.029404, 32.0], [98.037102, 16.0], [99.008904, 16.0], [100.933296, 30.0], [101.024399, 211.0], [112.985603, 104.0], [113.024399, 105.0], [119.034897, 113.0], [121.066498, 18.0], [121.102203, 72.0], [125.024597, 29.0], [131.034698, 19.0], [131.0867, 15.0], [133.050598, 64.0], [133.103104, 22.0], [134.037704, 38.0], [135.045197, 237.0], [143.035095, 23.0], [145.102402, 39.0], [149.045807, 25.0], [149.097, 19.0], [151.061401, 297.0], [151.112793, 60.0], [161.045395, 35.0], [163.113205, 43.0], [165.092102, 999.0], [167.107407, 28.0], [175.0616, 63.0], [179.035095, 130.0], [179.055695, 88.0], [179.107697, 289.0], [205.901794, 16.0], [207.102493, 328.0], [267.124603, 19.0], [295.104004, 94.0], [313.114197, 290.0], [349.489197, 15.0], [476.435089, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000339 Tryptophan (delta mass: 56.0377 Da; putative annotation: N/A; putative formula: C2H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ139_neg_1:scan:1042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322626", "EXTRACTSCAN": "1087", "SCANS": "1087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2690000000-26ff4e6926f68f8a980e"}, "peaks": [[50.769501, 10.0], [55.029202, 31.0], [72.008202, 57.0], [72.055901, 23.0], [73.028503, 10.0], [74.023804, 163.0], [86.023598, 17.0], [97.027603, 11.0], [99.019203, 14.0], [110.035103, 88.0], [111.042801, 29.0], [112.050697, 73.0], [116.049698, 276.0], [130.065002, 10.0], [139.074799, 11.0], [142.065399, 86.0], [143.1185, 10.0], [153.091293, 19.0], [159.092102, 149.0], [171.101898, 11.0], [186.055695, 29.0], [199.087494, 15.0], [203.082199, 999.0], [215.035004, 14.0], [215.090897, 14.0], [215.128403, 11.0], [222.843002, 11.0], [228.077896, 17.0], [241.071396, 14.0], [241.108704, 51.0], [259.026001, 16.0], [259.082214, 19.0], [259.118408, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Hydroxy-3-(2-methoxyphenyl)coumarin (delta mass: 79.958 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322627", "EXTRACTSCAN": "1088", "SCANS": "1088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0090000000-25f63f307e5afdea5ce2"}, "peaks": [[132.021194, 24.0], [195.044693, 45.0], [196.051102, 10.0], [208.051895, 21.0], [223.039398, 110.0], [224.046494, 37.0], [239.0354, 28.0], [251.033997, 70.0], [252.042297, 718.0], [267.065796, 999.0], [269.045898, 138.0], [270.047302, 21.0], [278.114685, 12.0], [347.02301, 162.0], [347.097107, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 144.0416 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:2939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322628", "EXTRACTSCAN": "1089", "SCANS": "1089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3902000000-76f4024727a38844d0ee"}, "peaks": [[57.034599, 141.0], [59.013901, 146.0], [71.014503, 65.0], [73.031303, 45.0], [78.961304, 25.0], [79.957603, 11.0], [83.017403, 22.0], [85.030296, 20.0], [87.009102, 23.0], [89.0243, 52.0], [99.0438, 151.0], [101.024101, 139.0], [103.004601, 19.0], [113.0224, 20.0], [113.028702, 36.0], [119.035599, 20.0], [125.024101, 69.0], [131.036407, 14.0], [143.035599, 37.0], [155.065598, 15.0], [161.045395, 132.0], [163.059296, 274.0], [163.068893, 16.0], [180.520401, 17.0], [181.070602, 999.0], [223.079498, 83.0], [265.125488, 30.0], [281.080688, 10.0], [281.126587, 21.0], [325.050293, 55.0], [325.071808, 11.0], [325.11261, 289.0], [325.135712, 155.0], [325.184113, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 326.1515 Da; putative annotation: N/A; putative formula: C20H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E5:scan:1033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322629", "EXTRACTSCAN": "1090", "SCANS": "1090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9601000000-7b182c561562c8c3a4f2"}, "peaks": [[52.351898, 17.0], [59.013199, 602.0], [60.499802, 20.0], [71.013397, 468.0], [75.4552, 21.0], [81.755402, 21.0], [83.044899, 36.0], [83.049896, 693.0], [83.054703, 46.0], [85.029297, 55.0], [87.008797, 34.0], [89.0242, 899.0], [91.917999, 37.0], [95.013901, 31.0], [101.0243, 233.0], [113.024399, 202.0], [119.035103, 302.0], [121.0298, 59.0], [131.035004, 24.0], [143.035202, 42.0], [150.761993, 24.0], [161.046402, 36.0], [179.055695, 109.0], [189.092194, 999.0], [203.108093, 194.0], [219.102707, 31.0], [325.144806, 508.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 294.2188 Da; putative annotation: N/A; putative formula: C18H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:12961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322630", "EXTRACTSCAN": "1091", "SCANS": "1091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9570000000-3180dfe1e25e4082ab0d"}, "peaks": [[52.4198, 57.0], [56.747601, 58.0], [56.785099, 61.0], [57.059898, 66.0], [59.0131, 383.0], [59.014301, 59.0], [71.013199, 309.0], [71.459602, 75.0], [80.914597, 86.0], [89.024002, 685.0], [89.379601, 75.0], [98.983101, 71.0], [101.0242, 163.0], [105.039001, 91.0], [110.340599, 75.0], [112.115303, 72.0], [113.024399, 128.0], [128.895798, 74.0], [131.785995, 80.0], [143.417694, 78.0], [145.029495, 181.0], [146.366592, 84.0], [169.014297, 98.0], [195.139206, 102.0], [223.134094, 92.0], [242.057098, 93.0], [275.201904, 288.0], [293.212097, 999.0], [294.216095, 282.0], [324.106415, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 36.6211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322631", "EXTRACTSCAN": "1092", "SCANS": "1092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0219000000-a3de3bfcb14c50aaac8a"}, "peaks": [[59.012402, 34.0], [71.012398, 22.0], [89.022903, 80.0], [101.023102, 24.0], [113.022797, 25.0], [119.033501, 43.0], [121.028, 14.0], [143.034103, 22.0], [161.044907, 32.0], [179.055801, 174.0], [180.058807, 13.0], [197.021301, 31.0], [215.032806, 208.0], [216.035294, 16.0], [341.10849, 999.0], [342.111603, 159.0], [377.087097, 430.0], [378.089386, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 35.9776 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:5355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322632", "EXTRACTSCAN": "1093", "SCANS": "1093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9410000000-6dff39b85dfc23fb99a5"}, "peaks": [[34.969501, 999.0], [36.967701, 114.0], [41.0019, 114.0], [44.9958, 114.0], [59.014599, 266.0], [71.012199, 133.0], [72.989304, 114.0], [83.011703, 114.0], [85.026398, 114.0], [88.314201, 114.0], [89.023499, 266.0], [97.028503, 266.0], [99.007004, 114.0], [101.029503, 133.0], [113.028397, 133.0], [119.034798, 133.0], [131.035904, 114.0], [143.032806, 114.0], [149.044601, 114.0], [154.002396, 114.0], [161.046906, 400.0], [179.053696, 266.0], [221.073593, 114.0], [228.951294, 114.0], [262.977386, 114.0], [292.974915, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 180.0637 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:10:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322633", "EXTRACTSCAN": "1094", "SCANS": "1094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-44a305525586f799088d"}, "peaks": [[70.0299, 32.0], [71.0252, 16.0], [72.009201, 14.0], [95.025902, 56.0], [111.021202, 29.0], [113.036903, 373.0], [114.020599, 252.0], [131.046494, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 173.9639 Da; putative annotation: N/A; putative formula: C5H4O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_72_EMR_04_N-27_PA_Hilic_neg-EMR_04_N-27_PA:scan:1713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322634", "EXTRACTSCAN": "1095", "SCANS": "1095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-448102a1ae11831a8e92"}, "peaks": [[41.997299, 11.0], [70.0298, 22.0], [95.025299, 40.0], [113.035202, 409.0], [114.019402, 272.0], [131.046005, 999.0], [244.989304, 10.0], [305.006989, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 354.1111 Da; putative annotation: N/A; putative formula: C20H19ClN2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322635", "EXTRACTSCAN": "1096", "SCANS": "1096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-6924000000-18ec04c2ff28ffa54727"}, "peaks": [[54.4132, 114.0], [59.012501, 857.0], [68.182999, 128.0], [71.012604, 950.0], [80.060898, 115.0], [81.980904, 118.0], [85.028297, 142.0], [89.023201, 999.0], [101.023201, 600.0], [111.360497, 113.0], [113.023399, 322.0], [119.033997, 342.0], [125.023499, 416.0], [137.023102, 130.0], [151.039307, 207.0], [153.0495, 120.0], [161.044907, 187.0], [165.018707, 512.0], [179.055496, 168.0], [189.055801, 133.0], [190.0625, 417.0], [191.071503, 669.0], [197.813705, 114.0], [203.071106, 202.0], [205.086807, 415.0], [217.647797, 142.0], [221.065704, 159.0], [263.077911, 140.0], [311.092102, 124.0], [323.096313, 219.0], [341.102905, 469.0], [353.103088, 234.0], [356.090912, 144.0], [371.114594, 864.0], [384.982697, 127.0], [393.39389, 124.0], [428.055389, 125.0], [443.185486, 146.0], [615.45813, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S3_W1:scan:1049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322636", "EXTRACTSCAN": "1097", "SCANS": "1097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9000000000-f6bea3d3dcb0e3399505"}, "peaks": [[57.0005, 15.0], [59.014198, 999.0], [71.013603, 244.0], [80.964302, 12.0], [85.029999, 31.0], [89.0242, 205.0], [101.023102, 19.0], [113.0233, 13.0], [165.060806, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 138.1114 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RZM_BESC-448-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run670:scan:3275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322637", "EXTRACTSCAN": "1098", "SCANS": "1098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-135c89fb13a61c7c6447"}, "peaks": [[53.484699, 20.0], [55.759899, 20.0], [55.8741, 21.0], [58.005299, 20.0], [58.483398, 21.0], [59.013199, 97.0], [59.357899, 23.0], [71.013298, 162.0], [72.992699, 42.0], [77.718597, 24.0], [78.420502, 25.0], [88.379097, 24.0], [89.024101, 165.0], [89.702797, 23.0], [101.024498, 55.0], [113.024399, 36.0], [119.035004, 85.0], [137.093903, 53.0], [137.104401, 999.0], [146.287796, 26.0], [164.999207, 27.0], [175.054092, 24.0], [175.070007, 22.0], [179.055496, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 488.3508 Da; putative annotation: N/A; putative formula: C31H52S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:2593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322638", "EXTRACTSCAN": "1099", "SCANS": "1099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-2900600000-52f4f92a6dcc38c89ae1"}, "peaks": [[59.013302, 91.0], [71.013199, 98.0], [73.029297, 34.0], [83.050102, 10.0], [85.028801, 21.0], [89.0243, 118.0], [101.024597, 97.0], [111.081596, 29.0], [113.024597, 24.0], [119.034798, 18.0], [125.097298, 87.0], [159.102295, 10.0], [163.061798, 16.0], [171.1035, 16.0], [173.082001, 10.0], [181.072205, 987.0], [187.098007, 60.0], [487.347198, 999.0], [488.348785, 24.0], [489.353485, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_22a_NEG:scan:3067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322639", "EXTRACTSCAN": "1100", "SCANS": "1100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0219000000-4b1b2248f3c4593a2dca"}, "peaks": [[99.080498, 20.0], [127.111801, 11.0], [129.091095, 30.0], [139.111801, 11.0], [155.106995, 14.0], [171.101807, 27.0], [181.122894, 16.0], [199.133408, 126.0], [201.112595, 48.0], [211.133606, 57.0], [229.144394, 34.0], [293.212708, 22.0], [311.222809, 40.0], [329.233307, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 220.9871 Da; putative annotation: N/A; putative formula: C9H4NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_A1-A12_NEG:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322640", "EXTRACTSCAN": "1101", "SCANS": "1101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4900000000-e251d96ea30752f2bf7f"}, "peaks": [[59.514099, 75.0], [60.2682, 111.0], [61.0784, 88.0], [62.061501, 79.0], [63.1339, 81.0], [63.594002, 72.0], [66.165001, 88.0], [77.293198, 74.0], [79.7388, 85.0], [83.598396, 81.0], [83.918503, 75.0], [86.707703, 84.0], [93.617104, 87.0], [99.2043, 78.0], [99.531799, 76.0], [109.238602, 94.0], [112.985199, 80.0], [120.0728, 96.0], [122.454697, 88.0], [124.366096, 80.0], [144.045197, 126.0], [146.061203, 452.0], [153.236893, 98.0], [166.543106, 79.0], [173.5224, 321.0], [183.525803, 88.0], [190.051498, 999.0], [196.069, 83.0], [255.902496, 78.0], [301.139008, 78.0], [386.293488, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 153.0431 Da; putative annotation: N/A; putative formula: C7H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060042:scan:460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322641", "EXTRACTSCAN": "1102", "SCANS": "1102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0901000000-3fdaa151906cac3585c7"}, "peaks": [[81.508003, 12.0], [85.029602, 102.0], [95.013901, 80.0], [99.008499, 13.0], [103.0037, 26.0], [108.045601, 24.0], [113.024498, 999.0], [131.451202, 11.0], [131.458298, 14.0], [131.476196, 28.0], [131.485397, 34.0], [131.492294, 30.0], [131.501602, 43.0], [131.512894, 23.0], [131.518799, 20.0], [131.531799, 19.0], [131.548401, 10.0], [131.552399, 11.0], [152.035294, 217.0], [157.014603, 17.0], [175.024796, 737.0], [284.123596, 22.0], [310.05661, 325.0], [311.124298, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 163.0761 Da; putative annotation: N/A; putative formula: C6H14NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060044:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322642", "EXTRACTSCAN": "1103", "SCANS": "1103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-fa2bf5fcfb32a9f769e2"}, "peaks": [[85.029503, 99.0], [87.4543, 15.0], [93.539101, 17.0], [95.014, 90.0], [95.366203, 20.0], [97.054497, 16.0], [102.0662, 15.0], [103.003601, 25.0], [103.440498, 16.0], [107.075203, 15.0], [113.024498, 999.0], [120.8022, 15.0], [127.842201, 16.0], [131.438797, 29.0], [131.458206, 25.0], [131.462204, 16.0], [131.469193, 46.0], [131.478302, 34.0], [131.483505, 55.0], [131.491898, 23.0], [131.500702, 36.0], [131.508408, 16.0], [131.5186, 35.0], [131.534897, 34.0], [131.554596, 17.0], [131.609207, 22.0], [131.753204, 17.0], [133.124405, 18.0], [141.8228, 16.0], [147.704102, 17.0], [153.730698, 17.0], [163.039902, 24.0], [168.865097, 18.0], [173.045502, 287.0], [175.024704, 647.0], [176.232101, 24.0], [183.8134, 16.0], [190.152206, 15.0], [207.225098, 16.0], [210.077896, 35.0], [210.679001, 16.0], [222.527298, 17.0], [226.622192, 16.0], [236.849106, 16.0], [256.763885, 16.0], [320.089386, 107.0], [321.44101, 16.0], [328.631195, 18.0], [335.826599, 17.0], [338.230408, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 156.1517 Da; putative annotation: N/A; putative formula: C10H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060076:scan:2518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322643", "EXTRACTSCAN": "1104", "SCANS": "1104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0902000000-122314804038198b6604"}, "peaks": [[80.221703, 16.0], [85.029602, 95.0], [94.710602, 14.0], [95.014, 88.0], [99.008598, 18.0], [103.003899, 26.0], [113.024498, 999.0], [114.027901, 33.0], [114.610001, 12.0], [123.396004, 13.0], [127.5261, 12.0], [129.019394, 52.0], [130.022797, 19.0], [131.409302, 15.0], [131.434998, 13.0], [131.442001, 24.0], [131.452805, 23.0], [131.464798, 16.0], [131.471497, 27.0], [131.483597, 42.0], [131.492294, 47.0], [131.500504, 57.0], [131.514694, 21.0], [131.526505, 14.0], [131.529602, 13.0], [131.539398, 15.0], [131.545502, 19.0], [131.548798, 17.0], [133.106903, 13.0], [143.821899, 14.0], [157.014297, 109.0], [157.123306, 298.0], [158.017395, 71.0], [163.480698, 13.0], [174.345398, 17.0], [175.024796, 780.0], [176.029907, 14.0], [178.262299, 15.0], [193.035599, 47.0], [198.1577, 22.0], [204.806503, 17.0], [251.630707, 13.0], [252.716705, 13.0], [261.1492, 15.0], [270.178986, 81.0], [272.158203, 89.0], [297.893188, 13.0], [314.169006, 636.0], [315.171692, 80.0], [319.476196, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 379.2885 Da; putative annotation: N/A; putative formula: C19H37N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:4433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322644", "EXTRACTSCAN": "1105", "SCANS": "1105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-b32ba33c3db71e8ca90f"}, "peaks": [[179.108704, 57.0], [245.155594, 52.0], [271.134003, 24.0], [289.147186, 40.0], [295.207703, 13.0], [311.202606, 52.0], [313.217987, 95.0], [339.197815, 199.0], [357.208405, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 1074.6498 Da; putative annotation: N/A; putative formula: C60H90N4O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1431.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:6237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322645", "EXTRACTSCAN": "1106", "SCANS": "1106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-0d0218f9025f0acb088f"}, "peaks": [[73.255997, 10.0], [169.714798, 12.0], [170.1698, 10.0], [179.108902, 51.0], [221.543304, 10.0], [245.155807, 43.0], [271.13501, 13.0], [279.234985, 11.0], [289.145813, 27.0], [311.2052, 41.0], [313.219086, 93.0], [339.197296, 207.0], [357.16449, 13.0], [357.208313, 999.0], [358.213013, 39.0], [370.420105, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 906.5213 Da; putative annotation: N/A; putative formula: C47H70N8O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1263.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:8039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322646", "EXTRACTSCAN": "1107", "SCANS": "1107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-a6773364349e23a01c64"}, "peaks": [[59.064301, 13.0], [63.164001, 12.0], [70.441498, 16.0], [75.1045, 12.0], [80.561996, 13.0], [80.791702, 11.0], [90.700996, 14.0], [179.108902, 50.0], [220.0439, 15.0], [245.156601, 51.0], [271.134186, 31.0], [289.147003, 37.0], [311.165894, 20.0], [311.203888, 51.0], [313.218292, 126.0], [339.19751, 205.0], [357.208496, 999.0], [764.0979, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 328.2072 Da; putative annotation: N/A; putative formula: C18H32O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322647", "EXTRACTSCAN": "1108", "SCANS": "1108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7504900000-118aff7f78018987ce07"}, "peaks": [[54.361599, 63.0], [59.014099, 392.0], [71.014297, 182.0], [89.0242, 222.0], [101.025101, 141.0], [108.501404, 41.0], [112.987701, 55.0], [113.025597, 104.0], [119.035896, 56.0], [150.920502, 46.0], [173.097595, 91.0], [181.983307, 38.0], [327.198486, 402.0], [334.229004, 42.0], [489.25061, 999.0], [503.290314, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 182.0218 Da; putative annotation: N/A; putative formula: C3H3N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:741_1mgmL_neg:scan:861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322648", "EXTRACTSCAN": "1109", "SCANS": "1109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-c89277df11451595cb99"}, "peaks": [[66.033897, 236.0], [81.033501, 20.0], [110.014503, 12.0], [110.023697, 999.0], [120.044998, 16.0], [122.023598, 16.0], [125.023399, 36.0], [137.023193, 11.0], [154.013702, 80.0], [160.076004, 24.0], [164.033905, 10.0], [204.065903, 25.0], [220.413498, 25.0], [248.056305, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 109.8728 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.923000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC5_2:scan:803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322649", "EXTRACTSCAN": "1110", "SCANS": "1110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi0-8920000000-4044b2ed2d13cba36a47"}, "peaks": [[50.440102, 70.0], [53.433899, 79.0], [54.150299, 70.0], [54.9398, 87.0], [60.661701, 75.0], [66.762497, 80.0], [75.1381, 90.0], [79.957802, 643.0], [80.9655, 89.0], [91.014999, 101.0], [91.972504, 118.0], [91.977699, 88.0], [96.961502, 158.0], [105.035896, 112.0], [122.038902, 126.0], [123.0467, 556.0], [135.046402, 121.0], [151.041306, 999.0], [278.999298, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Tyr (delta mass: 294.1592 Da; putative annotation: N/A; putative formula: C16H18N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-2_neg:scan:1162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322650", "EXTRACTSCAN": "1111", "SCANS": "1111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-90f4d4c227a0ffdeb1c1"}, "peaks": [[119.049698, 16.0], [129.102707, 73.0], [163.0401, 14.0], [180.065598, 44.0], [187.108398, 22.0], [249.160599, 89.0], [292.206909, 15.0], [293.149506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of xanthosine CollisionEnergy:102040 (delta mass: 35.9759 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_18_EMR_04_34_NG_Hilic_neg-EMR_04_34_NG:scan:1094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322651", "EXTRACTSCAN": "1112", "SCANS": "1112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0960000000-1c8e26ac6abe7f534a35"}, "peaks": [[108.020302, 62.0], [150.565002, 26.0], [151.026703, 999.0], [283.069214, 838.0], [319.141815, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 86.001 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322652", "EXTRACTSCAN": "1113", "SCANS": "1113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1191000000-8db9bac9321262b6f163"}, "peaks": [[53.751301, 12.0], [59.012901, 17.0], [73.028297, 10.0], [75.007599, 14.0], [79.956398, 54.0], [80.964104, 45.0], [96.959099, 18.0], [97.028198, 13.0], [121.028603, 24.0], [147.001205, 29.0], [150.041595, 28.0], [163.030396, 12.0], [164.004501, 12.0], [174.997299, 30.0], [177.054901, 15.0], [193.995102, 78.0], [195.003296, 45.0], [209.018997, 17.0], [214.001007, 54.0], [215.009506, 999.0], [219.066193, 11.0], [221.014404, 21.0], [221.044403, 32.0], [221.082596, 67.0], [224.982697, 12.0], [229.025406, 152.0], [257.020508, 20.0], [257.127594, 12.0], [259.048187, 12.0], [283.062286, 21.0], [301.037598, 33.0], [301.074188, 97.0], [301.113403, 50.0], [301.166687, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formononetin (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:7628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322653", "EXTRACTSCAN": "1114", "SCANS": "1114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-d64fe548ef4e5f80cc5d"}, "peaks": [[132.022003, 16.0], [208.053497, 11.0], [223.0401, 33.0], [224.048203, 14.0], [251.035095, 32.0], [252.042801, 999.0], [267.066193, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU080454 Chrysin|5,7-dihydroxy-2-phenylchromen-4-one (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_501:scan:7341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322654", "EXTRACTSCAN": "1115", "SCANS": "1115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4l-6930000000-6fc26f944276a6c750f0"}, "peaks": [[63.023499, 999.0], [65.0028, 470.0], [69.185699, 11.0], [71.049896, 11.0], [79.0187, 26.0], [79.266899, 10.0], [80.964897, 12.0], [83.013702, 31.0], [89.002998, 73.0], [96.959801, 21.0], [101.039703, 112.0], [107.013901, 272.0], [115.055298, 51.0], [117.034203, 15.0], [118.966103, 12.0], [119.050301, 212.0], [119.058296, 19.0], [121.029701, 21.0], [139.055603, 42.0], [143.038803, 14.0], [143.050293, 647.0], [145.029602, 235.0], [146.961502, 12.0], [148.0168, 15.0], [151.003403, 75.0], [152.063095, 20.0], [153.070801, 24.0], [155.050095, 34.0], [157.066193, 17.0], [165.070999, 100.0], [167.0504, 104.0], [169.065903, 15.0], [171.082306, 12.0], [180.057693, 48.0], [181.066299, 83.0], [183.045105, 22.0], [185.061203, 55.0], [197.060394, 20.0], [208.053497, 29.0], [209.042603, 18.0], [209.061005, 158.0], [211.0401, 48.0], [225.055801, 23.0], [253.023407, 16.0], [253.050598, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 36.3711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000787:scan:3043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322655", "EXTRACTSCAN": "1116", "SCANS": "1116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0219000000-7824264a91a9ab16506a"}, "peaks": [[59.012199, 28.0], [65.868301, 29.0], [65.8703, 15.0], [71.012398, 18.0], [89.023102, 64.0], [101.022797, 21.0], [113.0233, 21.0], [119.033302, 41.0], [143.033905, 24.0], [161.044601, 36.0], [179.055496, 169.0], [197.021103, 28.0], [215.032501, 203.0], [255.233704, 11.0], [341.108185, 999.0], [342.111389, 54.0], [377.086792, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3',5'-cyclic monophosphate (delta mass: 301.0531 Da; putative annotation: N/A; putative formula: C7H11N9OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_C1-C12_NEG:scan:2112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322656", "EXTRACTSCAN": "1117", "SCANS": "1117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1609000000-c903247a8a38e57bf2f9"}, "peaks": [[53.4916, 16.0], [58.671902, 16.0], [64.409599, 16.0], [64.952202, 13.0], [67.050201, 13.0], [78.959, 28.0], [84.393501, 16.0], [84.859802, 15.0], [102.671997, 13.0], [130.051193, 16.0], [131.9366, 16.0], [134.0466, 446.0], [168.082794, 15.0], [173.518097, 119.0], [173.527603, 138.0], [192.991104, 24.0], [227.858398, 15.0], [232.059006, 27.0], [248.695602, 16.0], [249.574203, 14.0], [263.455505, 15.0], [271.912292, 14.0], [301.951385, 19.0], [328.012787, 20.0], [328.044189, 999.0], [328.4758, 14.0], [329.049286, 75.0], [350.02951, 25.0], [443.092896, 18.0], [565.800598, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 62.9962 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_106NEG:scan:3448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322657", "EXTRACTSCAN": "1118", "SCANS": "1118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1210900000-8c59c756b482e533d646"}, "peaks": [[61.988602, 56.0], [65.786201, 11.0], [75.009003, 14.0], [85.0298, 46.0], [95.014297, 40.0], [96.398003, 11.0], [99.009201, 24.0], [101.7202, 11.0], [102.606796, 11.0], [113.0252, 172.0], [175.026199, 48.0], [203.713699, 11.0], [256.172791, 108.0], [345.094086, 11.0], [432.206207, 999.0], [482.117401, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxybenzoic acid - 40.0 eV (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC6_MSMS_100_300:scan:1265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322658", "EXTRACTSCAN": "1119", "SCANS": "1119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4900000000-97e6bc5d91c7a66a6882"}, "peaks": [[61.987499, 16.0], [62.077999, 12.0], [65.002403, 64.0], [78.958397, 244.0], [79.956802, 296.0], [81.033897, 64.0], [91.0186, 116.0], [95.678802, 10.0], [96.959702, 395.0], [96.969398, 46.0], [97.081596, 11.0], [98.242401, 11.0], [99.9254, 47.0], [105.001198, 15.0], [108.021599, 593.0], [109.029503, 999.0], [110.0327, 78.0], [123.045097, 16.0], [134.865601, 15.0], [136.940308, 16.0], [147.045303, 18.0], [153.019302, 722.0], [153.055801, 63.0], [154.022507, 28.0], [165.871307, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Saccharic acid - 30.0 eV (delta mass: 144.0209 Da; putative annotation: N/A; putative formula: C9H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:2292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322659", "EXTRACTSCAN": "1120", "SCANS": "1120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-25755f98fd55cc3fafa9"}, "peaks": [[57.033798, 20.0], [59.013199, 13.0], [71.013298, 37.0], [84.0215, 12.0], [85.029198, 430.0], [96.959801, 14.0], [129.019302, 27.0], [135.045502, 13.0], [137.024506, 61.0], [147.029999, 55.0], [173.008408, 28.0], [179.035095, 19.0], [191.019806, 999.0], [353.0513, 51.0], [353.203186, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322660", "EXTRACTSCAN": "1121", "SCANS": "1121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-a21587935d6387de5055"}, "peaks": [[59.013199, 13.0], [75.008202, 104.0], [87.0084, 10.0], [89.024002, 33.0], [96.9599, 11.0], [96.969299, 26.0], [117.019302, 22.0], [135.029907, 999.0], [136.033096, 52.0], [233.030197, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 158.0216 Da; putative annotation: N/A; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Ecoli_delta_80_metabolomics_neg:scan:413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322661", "EXTRACTSCAN": "1122", "SCANS": "1122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0706-1922000000-77d1ff51e4b1d0bee937"}, "peaks": [[58.0289, 26.0], [65.018402, 20.0], [69.033501, 43.0], [74.023697, 180.0], [76.702003, 20.0], [86.023903, 56.0], [87.055801, 21.0], [99.055199, 140.0], [101.071098, 42.0], [112.015701, 55.0], [113.023598, 81.0], [123.056, 24.0], [127.051102, 21.0], [128.034302, 655.0], [135.054901, 25.0], [141.066406, 43.0], [143.032394, 51.0], [143.045303, 999.0], [145.061401, 38.0], [146.045197, 107.0], [153.067001, 73.0], [160.006805, 287.0], [166.098099, 53.0], [167.045898, 55.0], [167.081696, 47.0], [171.039505, 31.0], [171.076401, 22.0], [177.033401, 102.0], [179.045898, 213.0], [181.062302, 31.0], [185.056396, 63.0], [186.404404, 26.0], [197.057205, 46.0], [210.088501, 215.0], [242.077393, 26.0], [254.0784, 314.0], [272.088989, 341.0], [288.067596, 89.0], [290.109894, 22.0], [303.293091, 70.0], [306.046387, 15.0], [306.076996, 808.0], [306.116913, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100611 Thymidine-5'-monophosphate|dTMP|deoxy-TMP|Deoxythymidine 5'-phosphate|Deoxythymidylic acid|Thymidylic acid|Thymidylate (delta mass: 246.1219 Da; putative annotation: N/A; putative formula: C12H25O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_80_metabolomics_neg:scan:461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322662", "EXTRACTSCAN": "1123", "SCANS": "1123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-7924000000-79d3aaf16ce9713435c4"}, "peaks": [[65.166603, 67.0], [68.264801, 67.0], [72.2845, 68.0], [78.958, 999.0], [96.968399, 279.0], [109.080498, 64.0], [125.034798, 441.0], [128.034698, 66.0], [130.317902, 77.0], [155.952606, 68.0], [176.995193, 213.0], [187.387405, 69.0], [195.0056, 719.0], [261.571594, 69.0], [299.033997, 329.0], [321.049408, 891.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE30:scan:4275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322663", "EXTRACTSCAN": "1124", "SCANS": "1124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000y-4970000000-7b111a995da5690f5163"}, "peaks": [[50.002899, 55.0], [51.823299, 48.0], [51.862202, 47.0], [63.791199, 56.0], [63.961899, 106.0], [64.567497, 45.0], [64.969803, 233.0], [66.6231, 49.0], [68.7285, 55.0], [72.762001, 50.0], [79.073097, 47.0], [86.5186, 53.0], [91.967102, 61.0], [94.064201, 59.0], [141.001495, 965.0], [143.354904, 49.0], [146.0121, 57.0], [164.074799, 117.0], [198.059204, 905.0], [205.579605, 61.0], [212.007095, 86.0], [240.106293, 470.0], [258.116791, 78.0], [284.0961, 999.0], [321.475891, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU055153 4,4'-Sulfonyldiphenol|4-(4-hydroxyphenyl)sulfonylphenol (delta mass: 250.0299 Da; putative annotation: N/A; putative formula: C12H10O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_506:scan:6122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322664", "EXTRACTSCAN": "1125", "SCANS": "1125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1930000000-8e6cc91f1618e392595f"}, "peaks": [[66.646004, 24.0], [79.9571, 180.0], [84.8246, 19.0], [95.014, 29.0], [104.128197, 18.0], [108.021698, 999.0], [155.988998, 100.0], [184.053101, 59.0], [185.061096, 37.0], [236.495407, 23.0], [249.022705, 448.0], [258.053894, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 342.0462 Da; putative annotation: N/A; putative formula: C12H6N8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_500:scan:7004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322665", "EXTRACTSCAN": "1126", "SCANS": "1126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-9400000000-455f84d613ba44ef7d63"}, "peaks": [[54.034199, 14.0], [64.006104, 65.0], [65.014, 32.0], [65.998001, 999.0], [79.0299, 382.0], [87.056099, 29.0], [91.018799, 92.0], [97.0168, 49.0], [109.004402, 19.0], [110.012199, 27.0], [123.020103, 11.0], [125.035599, 124.0], [140.022797, 153.0], [155.046295, 520.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 232.0501 Da; putative annotation: N/A; putative formula: C9H13O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:2664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322666", "EXTRACTSCAN": "1127", "SCANS": "1127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9500000000-5efb2d4c45ada22e45d0"}, "peaks": [[50.2621, 158.0], [57.067501, 134.0], [59.0121, 999.0], [71.0121, 820.0], [72.709297, 162.0], [75.309502, 146.0], [85.158798, 149.0], [89.022697, 947.0], [91.524399, 150.0], [101.022797, 281.0], [109.028, 723.0], [113.023102, 231.0], [119.033401, 269.0], [173.044495, 272.0], [175.862793, 182.0], [179.055099, 221.0], [301.707489, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 208.1091 Da; putative annotation: N/A; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322667", "EXTRACTSCAN": "1128", "SCANS": "1128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9512000000-4072827e54671080a791"}, "peaks": [[55.017601, 13.0], [58.907501, 12.0], [59.009399, 30.0], [59.012501, 999.0], [59.015598, 24.0], [71.012398, 339.0], [72.991402, 43.0], [73.028198, 80.0], [74.747498, 15.0], [75.007103, 17.0], [83.012299, 73.0], [85.028099, 81.0], [87.007202, 18.0], [89.022903, 589.0], [91.800499, 20.0], [95.012497, 22.0], [101.023003, 476.0], [102.136902, 15.0], [111.593498, 14.0], [113.023003, 258.0], [116.927002, 16.0], [119.0336, 228.0], [123.043404, 22.0], [125.022903, 18.0], [131.033707, 36.0], [137.023102, 65.0], [143.034103, 26.0], [149.044006, 20.0], [154.617004, 16.0], [161.023102, 35.0], [161.044006, 24.0], [163.111603, 71.0], [175.809204, 16.0], [179.033997, 26.0], [179.054703, 39.0], [193.049805, 26.0], [193.091705, 16.0], [197.044296, 20.0], [207.065201, 16.0], [207.102005, 226.0], [221.064697, 27.0], [225.112595, 54.0], [310.426697, 16.0], [369.156586, 90.0], [387.11441, 20.0], [387.165588, 580.0], [408.903503, 17.0], [423.166504, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020852 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 135.9747 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE45:scan:4251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322668", "EXTRACTSCAN": "1129", "SCANS": "1129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-3930000000-5dfc9b3af3b9feeffd63"}, "peaks": [[51.545502, 13.0], [60.992699, 18.0], [63.961899, 712.0], [64.772598, 12.0], [64.969803, 271.0], [76.001404, 12.0], [79.0187, 13.0], [79.413597, 12.0], [79.957199, 44.0], [103.919899, 13.0], [112.985603, 42.0], [130.155304, 14.0], [138.172195, 12.0], [139.993698, 69.0], [141.001404, 940.0], [153.197693, 13.0], [155.312195, 13.0], [155.988602, 21.0], [164.074799, 589.0], [166.880707, 13.0], [176.145706, 11.0], [198.059204, 999.0], [207.525299, 56.0], [212.075806, 12.0], [240.106293, 560.0], [258.117004, 85.0], [276.127106, 23.0], [281.904602, 13.0], [284.095886, 267.0], [301.565613, 27.0], [336.411499, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Malic acid (delta mass: 168.0032 Da; putative annotation: N/A; putative formula: C3N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:5162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322669", "EXTRACTSCAN": "1130", "SCANS": "1130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-1900000000-57d75e3472bcc5fc9342"}, "peaks": [[71.013397, 179.0], [72.992699, 46.0], [73.029404, 16.0], [76.102097, 12.0], [87.008499, 16.0], [89.0242, 28.0], [101.024399, 99.0], [103.7295, 11.0], [107.421997, 11.0], [113.974998, 11.0], [115.003601, 559.0], [133.014297, 999.0], [145.014099, 186.0], [166.996094, 52.0], [181.3517, 12.0], [195.169403, 11.0], [301.018311, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:5064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322670", "EXTRACTSCAN": "1131", "SCANS": "1131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-38fcd3a756b81eec701c"}, "peaks": [[74.023598, 20.0], [116.070602, 12.0], [143.898102, 17.0], [144.044495, 999.0], [159.893295, 15.0], [188.034607, 82.0], [188.0923, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 255.2196 Da; putative annotation: N/A; putative formula: C15H29NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:4689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322671", "EXTRACTSCAN": "1132", "SCANS": "1132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9830100000-4611748f3c903279c70e"}, "peaks": [[59.013802, 955.0], [71.013802, 838.0], [73.029602, 196.0], [75.226097, 43.0], [85.029602, 105.0], [87.0084, 49.0], [89.024399, 999.0], [95.014, 54.0], [96.157303, 42.0], [97.029602, 51.0], [101.024399, 898.0], [107.155098, 45.0], [112.986, 45.0], [113.024498, 412.0], [119.035004, 530.0], [125.0243, 144.0], [131.035294, 112.0], [143.0354, 166.0], [161.045502, 397.0], [179.056396, 432.0], [184.458893, 49.0], [199.171097, 91.0], [221.066406, 357.0], [240.197098, 59.0], [245.066193, 45.0], [263.077209, 109.0], [272.222992, 710.0], [287.087891, 49.0], [354.23819, 50.0], [434.276306, 501.0], [504.196503, 63.0], [596.332581, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MS-nonster-Brachy-4-429_IR02_038:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322672", "EXTRACTSCAN": "1133", "SCANS": "1133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-1d8e64293a5a04bcc019"}, "peaks": [[58.175499, 14.0], [62.397499, 15.0], [67.0298, 99.0], [79.0299, 16.0], [81.045601, 252.0], [84.450401, 19.0], [97.040703, 55.0], [103.586998, 16.0], [107.025398, 17.0], [117.032402, 16.0], [121.564003, 17.0], [123.020302, 29.0], [125.035698, 999.0], [153.030304, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 161.9633 Da; putative annotation: N/A; putative formula: C5H6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79RM_BESC-904-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run947:scan:4704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322673", "EXTRACTSCAN": "1134", "SCANS": "1134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059l-9401000000-d322ae62c0c85420b67a"}, "peaks": [[50.273399, 11.0], [55.0182, 15.0], [57.033798, 21.0], [58.005402, 125.0], [59.013199, 831.0], [65.299301, 14.0], [71.013397, 973.0], [72.992699, 122.0], [73.029099, 23.0], [83.013397, 30.0], [85.029297, 164.0], [87.008499, 85.0], [89.0242, 999.0], [95.013702, 64.0], [101.024498, 363.0], [101.948097, 16.0], [113.024498, 272.0], [119.035103, 302.0], [131.034698, 46.0], [143.035202, 87.0], [149.046402, 30.0], [161.045593, 118.0], [179.040497, 24.0], [179.056198, 465.0], [306.399414, 16.0], [315.921112, 17.0], [316.366394, 16.0], [341.1091, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 164.0469 Da; putative annotation: 4-Hydroxyphenyllactic acid - 30.0 eV; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060128:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322674", "EXTRACTSCAN": "1135", "SCANS": "1135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-ca5b11f8332a6e826a1a"}, "peaks": [[81.329597, 17.0], [84.872002, 19.0], [85.029503, 97.0], [85.1157, 15.0], [87.442802, 16.0], [91.349098, 17.0], [94.582603, 16.0], [95.013802, 77.0], [97.431801, 16.0], [99.698402, 16.0], [103.0037, 29.0], [105.098099, 17.0], [109.512199, 17.0], [109.627998, 16.0], [113.0243, 999.0], [117.400803, 16.0], [119.050003, 279.0], [119.2705, 15.0], [122.118202, 17.0], [125.896103, 16.0], [131.429306, 18.0], [131.450699, 18.0], [131.455994, 23.0], [131.474503, 29.0], [131.478104, 29.0], [131.488297, 32.0], [131.499893, 69.0], [131.510101, 59.0], [131.516403, 54.0], [131.524399, 20.0], [131.534393, 41.0], [131.5513, 28.0], [131.577698, 19.0], [148.040207, 52.0], [150.730392, 19.0], [152.843399, 17.0], [157.013397, 19.0], [163.039597, 808.0], [170.922897, 17.0], [175.024399, 787.0], [190.199707, 17.0], [193.034698, 110.0], [202.365799, 15.0], [212.167801, 15.0], [220.535904, 17.0], [231.096298, 15.0], [258.48349, 15.0], [266.07019, 17.0], [285.75119, 15.0], [321.059509, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 270.1473 Da; putative annotation: N/A; putative formula: C15H26S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096927_n:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322675", "EXTRACTSCAN": "1136", "SCANS": "1136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-9710100000-d67c555bb63a70be0fdd"}, "peaks": [[54.450298, 138.0], [59.012501, 680.0], [62.463001, 121.0], [63.201401, 101.0], [71.012398, 514.0], [85.027802, 135.0], [89.023201, 999.0], [101.023102, 360.0], [113.022903, 172.0], [119.0336, 290.0], [131.070007, 683.0], [136.749496, 151.0], [169.020294, 150.0], [178.518295, 142.0], [179.055405, 224.0], [241.145096, 473.0], [403.196808, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 170.1352 Da; putative annotation: N/A; putative formula: C9H19N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_NEG:scan:1340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322676", "EXTRACTSCAN": "1137", "SCANS": "1137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g1-9502000000-536b9adacfa89754d3e7"}, "peaks": [[57.033699, 125.0], [57.0341, 175.0], [57.0345, 146.0], [59.013401, 115.0], [71.012604, 245.0], [71.013199, 415.0], [71.013702, 536.0], [71.014297, 411.0], [71.0149, 235.0], [72.992203, 131.0], [72.992798, 192.0], [72.993401, 176.0], [75.007202, 257.0], [75.007797, 509.0], [75.0084, 769.0], [75.009102, 736.0], [75.009697, 461.0], [75.0103, 205.0], [85.028, 348.0], [85.028702, 626.0], [85.029503, 870.0], [85.030197, 740.0], [85.030998, 445.0], [85.0317, 170.0], [87.008598, 132.0], [87.0093, 123.0], [95.012299, 115.0], [95.013199, 195.0], [95.014, 241.0], [95.0149, 181.0], [99.008499, 152.0], [99.009399, 162.0], [113.022102, 379.0], [113.023201, 703.0], [113.0243, 999.0], [113.025497, 865.0], [113.026604, 523.0], [113.027802, 210.0], [169.117996, 139.0], [169.120102, 363.0], [169.122192, 606.0], [169.124298, 720.0], [169.126404, 519.0], [169.128494, 286.0], [345.180206, 258.0], [345.18631, 482.0], [345.192413, 711.0], [345.198486, 682.0], [345.204498, 430.0], [345.210602, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-U - 40.0 eV (delta mass: 222.0733 Da; putative annotation: N/A; putative formula: C12H16P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_posneg:scan:1187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322677", "EXTRACTSCAN": "1138", "SCANS": "1138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-0aacd4c74b36d8de2fe1"}, "peaks": [[69.008499, 22.0], [69.008797, 45.0], [69.009003, 69.0], [69.0093, 69.0], [69.009598, 44.0], [69.009804, 20.0], [83.024002, 11.0], [83.024399, 31.0], [83.024696, 53.0], [83.025101, 69.0], [83.025497, 54.0], [83.025803, 31.0], [96.019302, 17.0], [96.019798, 35.0], [96.020203, 54.0], [96.020699, 55.0], [96.021103, 35.0], [96.0215, 17.0], [110.0354, 16.0], [110.035896, 23.0], [110.036499, 20.0], [110.037003, 12.0], [122.023201, 13.0], [122.023804, 13.0], [138.028503, 26.0], [138.029297, 85.0], [138.029999, 159.0], [138.030807, 230.0], [138.031601, 204.0], [138.032303, 125.0], [138.033096, 52.0], [138.033905, 13.0], [141.019104, 10.0], [141.019897, 11.0], [181.029907, 13.0], [181.031006, 18.0], [181.032196, 35.0], [181.033295, 123.0], [181.0345, 397.0], [181.035599, 719.0], [181.036804, 999.0], [181.037903, 846.0], [181.039093, 511.0], [181.040298, 201.0], [181.041397, 55.0], [181.042603, 20.0], [181.043701, 17.0], [220.975098, 12.0], [220.9767, 16.0], [220.978302, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 162.0537 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:2363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322678", "EXTRACTSCAN": "1139", "SCANS": "1139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-a2a37ddcbad91987d640"}, "peaks": [[54.604599, 16.0], [63.594101, 20.0], [68.145897, 17.0], [68.748596, 16.0], [69.649101, 15.0], [70.3209, 17.0], [80.049599, 28.0], [82.7164, 16.0], [91.1408, 17.0], [96.044502, 83.0], [103.041702, 25.0], [104.0495, 73.0], [106.0289, 302.0], [118.029198, 25.0], [120.044502, 63.0], [134.9151, 26.0], [142.089798, 18.0], [144.675507, 18.0], [146.023895, 33.0], [147.031693, 74.0], [148.039597, 925.0], [149.524399, 18.0], [171.987396, 19.0], [172.039993, 38.0], [174.019104, 90.0], [181.176102, 18.0], [188.263397, 24.0], [191.021896, 94.0], [192.029694, 999.0], [216.030106, 77.0], [217.884201, 38.0], [217.891602, 33.0], [220.395798, 20.0], [234.040405, 20.0], [320.895996, 19.0], [346.698486, 19.0], [348.074188, 19.0], [354.083313, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322679", "EXTRACTSCAN": "1140", "SCANS": "1140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0289000000-8ee987564b8216ca6d00"}, "peaks": [[71.013603, 16.0], [92.061096, 11.0], [92.066803, 11.0], [115.003601, 168.0], [134.046906, 106.0], [206.048492, 11.0], [206.068298, 437.0], [250.057495, 63.0], [254.029694, 70.0], [266.089691, 37.0], [272.040405, 280.0], [382.100311, 999.0], [404.081696, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 144.0542 Da; putative annotation: N/A; putative formula: C6H4N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_86NEG:scan:4446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322680", "EXTRACTSCAN": "1141", "SCANS": "1141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0290000000-dbbcd31b97b77229182e"}, "peaks": [[85.029701, 18.0], [113.024696, 23.0], [116.970596, 11.0], [147.002899, 102.0], [164.005707, 17.0], [174.997803, 40.0], [195.004196, 47.0], [215.010895, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of myo-Inositol (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_F6_F12:scan:3722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322681", "EXTRACTSCAN": "1142", "SCANS": "1142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-8b51cefd3044d32de1db"}, "peaks": [[71.013496, 16.0], [83.013603, 17.0], [85.029198, 52.0], [87.008499, 237.0], [89.024002, 12.0], [97.029099, 23.0], [99.008499, 64.0], [101.024101, 25.0], [113.024002, 14.0], [117.018997, 59.0], [125.0242, 41.0], [141.018402, 28.0], [159.029495, 23.0], [161.045197, 237.0], [173.461502, 13.0], [177.040207, 21.0], [179.055695, 999.0], [179.063705, 16.0], [179.069504, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 44.0045 Da; putative annotation: N/A; putative formula: C5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "152.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_37_Top10_NEG:scan:2927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322682", "EXTRACTSCAN": "1143", "SCANS": "1143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-44f388e8ce8e54764812"}, "peaks": [[63.9618, 65.0], [63.962299, 50.0], [67.029198, 79.0], [67.0298, 102.0], [67.030296, 79.0], [78.985703, 61.0], [85.028503, 65.0], [85.029297, 88.0], [85.029999, 72.0], [95.0131, 83.0], [95.013901, 101.0], [95.014801, 71.0], [108.018799, 111.0], [108.019798, 308.0], [108.020897, 522.0], [108.022003, 651.0], [108.023003, 485.0], [108.024101, 274.0], [108.0252, 81.0], [108.042198, 118.0], [108.043297, 369.0], [108.044296, 692.0], [108.045403, 999.0], [108.046501, 892.0], [108.047501, 543.0], [108.048599, 222.0], [108.049698, 49.0], [109.015602, 52.0], [109.016701, 75.0], [109.0177, 64.0], [110.033096, 130.0], [110.034103, 308.0], [110.035202, 501.0], [110.036301, 560.0], [110.037399, 384.0], [110.038498, 201.0], [110.039597, 56.0], [123.007599, 54.0], [123.008904, 71.0], [123.010201, 57.0], [137.017395, 54.0], [137.018906, 91.0], [137.020401, 104.0], [137.022003, 72.0], [152.031204, 156.0], [152.033005, 325.0], [152.034805, 501.0], [152.036499, 486.0], [152.0383, 307.0], [152.0401, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 56.0254 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:13393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322683", "EXTRACTSCAN": "1144", "SCANS": "1144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9522000000-96ebd7228762d3312b12"}, "peaks": [[59.014, 999.0], [71.014099, 674.0], [73.029503, 256.0], [78.266998, 154.0], [79.571999, 161.0], [85.0299, 200.0], [87.009102, 567.0], [89.024803, 424.0], [97.0298, 291.0], [101.024498, 701.0], [113.025299, 205.0], [119.036797, 167.0], [120.627701, 166.0], [125.024498, 717.0], [143.0354, 233.0], [179.056396, 204.0], [215.5849, 165.0], [235.082901, 769.0], [287.07901, 264.0], [305.090088, 210.0], [397.009491, 199.0], [397.13739, 542.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 111.9828 Da; putative annotation: N/A; putative formula: C3HN2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.995000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC5-0803-NEG:scan:2431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322684", "EXTRACTSCAN": "1145", "SCANS": "1145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-8490000000-6b4d371255939aca9dd0"}, "peaks": [[78.959396, 572.0], [80.965698, 336.0], [96.970901, 508.0], [110.9767, 455.0], [138.981796, 245.0], [211.004105, 478.0], [229.009705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 252.136 Da; putative annotation: N/A; putative formula: C14H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B1:scan:743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322685", "EXTRACTSCAN": "1146", "SCANS": "1146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-8910000000-a5194b3ea7cb9c8d5060"}, "peaks": [[54.223301, 99.0], [56.3013, 95.0], [57.0952, 97.0], [59.013199, 598.0], [59.574799, 98.0], [71.013298, 393.0], [79.709602, 109.0], [85.028801, 119.0], [89.024101, 999.0], [101.024597, 223.0], [102.563904, 126.0], [113.0242, 147.0], [119.035004, 409.0], [125.097298, 448.0], [153.091705, 168.0], [169.086594, 261.0], [179.056396, 538.0], [187.097397, 309.0], [195.1539, 128.0], [251.130005, 143.0], [261.134613, 310.0], [309.412201, 139.0], [356.943512, 133.0], [431.195892, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 82.0707 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project11_P1_A_Blank01_Neg_24May18_Lola-WCSH7804:scan:3902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322686", "EXTRACTSCAN": "1147", "SCANS": "1147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-f5c4f64d4f26f88646aa"}, "peaks": [[170.873795, 33.0], [171.762802, 103.0], [189.178696, 45.0], [229.094498, 999.0], [239.363403, 50.0], [243.061005, 200.0], [249.039795, 29.0], [251.262802, 63.0], [255.599899, 52.0], [265.184204, 83.0], [266.271393, 72.0], [267.194092, 165.0], [293.378601, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 45.0373 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:7003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322687", "EXTRACTSCAN": "1148", "SCANS": "1148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-6900000000-bc8e01dbff197e87c888"}, "peaks": [[59.012798, 860.0], [71.012802, 516.0], [77.911499, 82.0], [89.023399, 999.0], [90.757202, 80.0], [101.023399, 261.0], [101.715599, 85.0], [109.015999, 81.0], [112.853996, 76.0], [113.023598, 192.0], [119.033997, 152.0], [153.631897, 92.0], [154.123093, 157.0], [165.018997, 196.0], [167.078796, 87.0], [179.055206, 636.0], [181.049194, 142.0], [181.077499, 641.0], [181.106598, 767.0], [207.101898, 88.0], [220.656403, 143.0], [220.677505, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 45.9479 Da; putative annotation: N/A; putative formula: H-2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:2063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322688", "EXTRACTSCAN": "1149", "SCANS": "1149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9710000000-a69e6daab89c2b72dc2b"}, "peaks": [[59.012798, 714.0], [71.012901, 453.0], [72.992302, 13.0], [73.028397, 12.0], [82.028702, 20.0], [85.028397, 22.0], [87.007896, 28.0], [89.023499, 999.0], [93.033699, 73.0], [95.012497, 14.0], [95.060501, 92.0], [97.028503, 15.0], [101.023598, 193.0], [109.028702, 11.0], [109.076202, 21.0], [110.023804, 33.0], [112.039803, 16.0], [113.023499, 194.0], [119.033997, 212.0], [127.050697, 14.0], [128.034195, 38.0], [129.038101, 33.0], [131.034195, 25.0], [137.023804, 178.0], [137.035004, 16.0], [137.060303, 14.0], [143.034302, 33.0], [149.0448, 21.0], [153.018402, 17.0], [153.066803, 25.0], [161.044998, 48.0], [163.002899, 30.0], [163.087006, 16.0], [165.067001, 16.0], [179.055496, 261.0], [181.013596, 224.0], [181.049805, 12.0], [181.071304, 34.0], [181.097397, 181.0], [206.993805, 14.0], [207.125305, 18.0], [225.004105, 56.0], [225.060303, 83.0], [225.088196, 131.0], [225.114502, 13.0], [225.127502, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxybenzonitrile (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:2364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322689", "EXTRACTSCAN": "1150", "SCANS": "1150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-68f1ab5edb8176abb258"}, "peaks": [[50.002899, 22.0], [50.003101, 32.0], [50.0033, 28.0], [50.003399, 17.0], [64.018898, 13.0], [77.964798, 28.0], [77.965103, 53.0], [77.965401, 77.0], [77.965698, 69.0], [77.966103, 43.0], [77.9664, 18.0], [82.028702, 22.0], [82.028999, 73.0], [82.029404, 148.0], [82.029701, 226.0], [82.030098, 222.0], [82.030403, 141.0], [82.0308, 66.0], [82.031097, 18.0], [90.033302, 14.0], [90.033699, 49.0], [90.034103, 152.0], [90.0345, 268.0], [90.035004, 362.0], [90.0354, 295.0], [90.035797, 176.0], [90.036201, 64.0], [90.036598, 17.0], [91.018799, 14.0], [92.013901, 16.0], [92.014297, 20.0], [92.014801, 14.0], [118.026001, 16.0], [118.026604, 23.0], [118.027298, 30.0], [118.027901, 95.0], [118.028503, 328.0], [118.029099, 657.0], [118.029701, 999.0], [118.030296, 968.0], [118.030899, 616.0], [118.031502, 289.0], [118.032097, 82.0], [118.0327, 27.0], [118.033302, 22.0], [119.0326, 15.0], [119.033203, 21.0], [119.033798, 17.0], [161.987, 16.0], [162.020203, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 432.0498 Da; putative annotation: N/A; putative formula: C25H20O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:1079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322690", "EXTRACTSCAN": "1151", "SCANS": "1151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05w0-9500000000-9b00f3172d0b9c3025c3"}, "peaks": [[55.6703, 128.0], [59.014, 691.0], [69.034599, 223.0], [71.013802, 703.0], [75.316597, 133.0], [83.071999, 142.0], [84.362198, 137.0], [85.0299, 143.0], [89.024597, 999.0], [97.975098, 116.0], [98.115898, 147.0], [101.024399, 383.0], [109.901604, 122.0], [113.024696, 243.0], [119.035202, 379.0], [125.024399, 253.0], [156.235001, 138.0], [161.0457, 190.0], [172.054398, 155.0], [175.596893, 136.0], [179.050598, 271.0], [390.3526, 143.0], [496.006989, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 101.9702 Da; putative annotation: N/A; putative formula: CH-2N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322691", "EXTRACTSCAN": "1152", "SCANS": "1152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dl-9811000000-7d7643024bc5de9498da"}, "peaks": [[57.0345, 375.0], [57.862301, 161.0], [59.013901, 772.0], [60.974998, 207.0], [69.034599, 280.0], [71.013802, 918.0], [76.9701, 603.0], [83.013901, 225.0], [85.029701, 466.0], [89.024696, 681.0], [94.980797, 509.0], [97.029701, 617.0], [101.024597, 611.0], [113.0242, 429.0], [118.980698, 999.0], [119.017403, 539.0], [119.035202, 455.0], [125.024498, 400.0], [143.035095, 916.0], [154.947006, 357.0], [179.050797, 506.0], [198.976593, 204.0], [213.122406, 682.0], [263.023285, 264.0], [304.805603, 487.0], [304.84549, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 154.0351 Da; putative annotation: N/A; putative formula: C2H2N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-2-E118_IR002__111:scan:5090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322692", "EXTRACTSCAN": "1153", "SCANS": "1153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-a6a94005bcd874d69c3c"}, "peaks": [[70.027901, 17.0], [71.023201, 13.0], [95.023399, 91.0], [111.018501, 16.0], [113.033997, 468.0], [114.017998, 207.0], [131.044693, 999.0], [285.081696, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 181.074 Da; putative annotation: N/A; putative formula: C9H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:4061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322693", "EXTRACTSCAN": "1154", "SCANS": "1154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-32d6e6f83d24630bfce4"}, "peaks": [[59.0135, 146.0], [63.736401, 36.0], [69.348297, 40.0], [71.013603, 130.0], [72.842003, 32.0], [89.024399, 304.0], [101.024803, 77.0], [108.911102, 34.0], [113.0243, 45.0], [119.035202, 103.0], [153.906799, 38.0], [163.040298, 81.0], [163.812698, 41.0], [168.042206, 41.0], [180.066498, 999.0], [299.076294, 36.0], [360.212708, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 180.0181 Da; putative annotation: N/A; putative formula: C8H8N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322694", "EXTRACTSCAN": "1155", "SCANS": "1155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9721100000-d2c2418bdb3df40b2c72"}, "peaks": [[51.121601, 42.0], [59.010101, 47.0], [59.012501, 470.0], [65.464302, 53.0], [71.012497, 421.0], [85.027901, 184.0], [89.023003, 999.0], [89.361099, 58.0], [91.797699, 259.0], [91.803802, 86.0], [96.920601, 73.0], [96.967903, 132.0], [101.023102, 547.0], [102.307503, 62.0], [110.974197, 79.0], [113.022903, 426.0], [119.033798, 513.0], [125.023201, 85.0], [131.033005, 77.0], [143.033905, 148.0], [161.044495, 176.0], [170.567596, 65.0], [179.055099, 238.0], [208.824402, 58.0], [221.065994, 571.0], [323.097412, 265.0], [383.11969, 97.0], [485.152405, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 259.1547 Da; putative annotation: N/A; putative formula: C12H17N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D1_TF_B_Hilic_Neg:scan:1151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322695", "EXTRACTSCAN": "1156", "SCANS": "1156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0960000000-6c5d68d8c39679da61c0"}, "peaks": [[70.597298, 47.0], [79.273697, 45.0], [93.651802, 45.0], [112.984802, 195.0], [144.044495, 238.0], [147.2901, 62.0], [147.298706, 112.0], [147.308502, 181.0], [147.318893, 161.0], [147.327393, 86.0], [147.337494, 50.0], [159.031693, 62.0], [170.060196, 174.0], [173.400208, 141.0], [173.409805, 230.0], [189.037903, 51.0], [223.820694, 54.0], [240.138397, 143.0], [241.146194, 90.0], [258.148407, 999.0], [297.242889, 61.0], [381.2276, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 368.1106 Da; putative annotation: N/A; putative formula: C17H20O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:3556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322696", "EXTRACTSCAN": "1157", "SCANS": "1157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-d630e5292b424e124b26"}, "peaks": [[59.012501, 92.0], [68.996696, 62.0], [69.033203, 43.0], [70.227898, 28.0], [71.012398, 67.0], [81.033401, 14.0], [89.023003, 31.0], [93.033203, 21.0], [95.049103, 33.0], [96.780701, 14.0], [99.007301, 15.0], [101.022903, 45.0], [105.033302, 41.0], [108.020203, 31.0], [109.028397, 11.0], [113.023003, 23.0], [119.033401, 15.0], [121.028198, 56.0], [122.035797, 91.0], [123.043701, 466.0], [125.022499, 11.0], [133.028702, 14.0], [135.0439, 13.0], [137.022507, 18.0], [149.022995, 83.0], [150.030899, 226.0], [151.038696, 999.0], [179.054794, 11.0], [223.060104, 111.0], [357.098389, 24.0], [375.111115, 10.0], [537.167419, 36.0], [537.25708, 45.0], [537.326416, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 282.0739 Da; putative annotation: N/A; putative formula: C13H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:1107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322697", "EXTRACTSCAN": "1158", "SCANS": "1158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-2900000000-3cad590fd0b154bdec02"}, "peaks": [[59.0103, 14.0], [59.013199, 255.0], [61.987701, 100.0], [65.0028, 13.0], [71.013298, 35.0], [81.034203, 53.0], [83.013496, 47.0], [85.029099, 16.0], [93.034401, 48.0], [95.0131, 10.0], [95.049797, 14.0], [107.013901, 10.0], [123.045197, 574.0], [125.0243, 96.0], [135.009201, 10.0], [135.045303, 27.0], [137.024399, 37.0], [149.024506, 22.0], [151.003693, 28.0], [151.0401, 17.0], [161.044998, 11.0], [163.040298, 13.0], [167.034897, 999.0], [175.003494, 23.0], [179.034607, 26.0], [181.050293, 18.0], [191.035004, 182.0], [191.055801, 54.0], [209.044907, 59.0], [213.149597, 22.0], [239.056107, 12.0], [281.067108, 12.0], [285.036285, 13.0], [296.027893, 12.0], [297.032288, 12.0], [449.109406, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 206.1288 Da; putative annotation: N/A; putative formula: C9H14N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097066_n:scan:849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322698", "EXTRACTSCAN": "1159", "SCANS": "1159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8901010000-1df0aaf92612b0f4ac9e"}, "peaks": [[59.012402, 999.0], [71.012199, 850.0], [75.026199, 178.0], [79.372002, 210.0], [79.778999, 221.0], [85.064201, 259.0], [86.538101, 236.0], [89.022903, 732.0], [101.022903, 826.0], [113.022697, 785.0], [119.0336, 441.0], [135.383804, 258.0], [152.081894, 253.0], [155.8862, 213.0], [157.0867, 503.0], [165.054993, 445.0], [205.123795, 289.0], [316.059204, 214.0], [385.184204, 262.0], [409.660095, 259.0], [547.242615, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 504.1744 Da; putative annotation: N/A; putative formula: C24H28N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "866.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322699", "EXTRACTSCAN": "1160", "SCANS": "1160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9017000000-70af88bdd574fd0fd233"}, "peaks": [[78.922501, 21.0], [78.959099, 999.0], [78.994598, 11.0], [96.969704, 53.0], [150.042603, 20.0], [211.001602, 155.0], [215.4133, 19.0], [362.0513, 914.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 230.0155 Da; putative annotation: N/A; putative formula: C19H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322700", "EXTRACTSCAN": "1161", "SCANS": "1161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2090000000-a3f68907e156a9f7159d"}, "peaks": [[78.958397, 33.0], [96.968803, 302.0], [138.978897, 56.0], [168.992004, 40.0], [198.999802, 45.0], [229.012207, 344.0], [241.0112, 18.0], [259.0224, 999.0], [489.038605, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 175.0094 Da; putative annotation: N/A; putative formula: C9H5NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD5-0803-NEG:scan:1819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322701", "EXTRACTSCAN": "1162", "SCANS": "1162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2390000000-aa3660c895dde2ca9dca"}, "peaks": [[78.957001, 31.0], [96.970901, 197.0], [138.981995, 17.0], [156.032196, 20.0], [168.993301, 38.0], [174.044296, 184.0], [199.006302, 87.0], [258.194305, 13.0], [259.026886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 230.0555 Da; putative annotation: N/A; putative formula: C17H10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322702", "EXTRACTSCAN": "1163", "SCANS": "1163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1900000000-f0abe9bd524d1f472d82"}, "peaks": [[78.957802, 18.0], [85.028297, 97.0], [87.007599, 174.0], [96.968498, 12.0], [111.007698, 999.0], [112.010902, 56.0], [129.018295, 84.0], [130.997406, 23.0], [142.965195, 11.0], [154.997696, 10.0], [173.008408, 103.0], [184.976303, 15.0], [191.019104, 950.0], [192.0224, 67.0], [193.023697, 12.0], [201.007401, 10.0], [202.987305, 11.0], [212.971298, 17.0], [230.982101, 52.0], [241.012497, 10.0], [254.981796, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine (delta mass: 243.0844 Da; putative annotation: N/A; putative formula: C11H18NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322703", "EXTRACTSCAN": "1164", "SCANS": "1164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0940000000-5e25ddde12bd058af373"}, "peaks": [[67.028702, 12.0], [69.009499, 16.0], [78.957397, 19.0], [81.044197, 45.0], [91.028702, 36.0], [109.039299, 999.0], [110.034599, 141.0], [134.0457, 10.0], [152.045105, 150.0], [158.924103, 16.0], [242.077698, 648.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 82.0023 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:5986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322704", "EXTRACTSCAN": "1165", "SCANS": "1165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059f-9604000000-aa72227b237b1915239d"}, "peaks": [[58.005901, 63.0], [59.013599, 571.0], [71.013702, 579.0], [72.992996, 100.0], [80.916603, 35.0], [85.029602, 74.0], [89.0242, 457.0], [99.176903, 25.0], [101.0242, 199.0], [109.942902, 27.0], [113.024399, 161.0], [119.034897, 181.0], [134.763901, 25.0], [135.945099, 102.0], [143.034698, 85.0], [145.627106, 26.0], [161.045303, 106.0], [179.056198, 422.0], [218.290298, 27.0], [218.311493, 47.0], [313.690308, 27.0], [341.10849, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of avicularin (delta mass: 146.0369 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:9307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322705", "EXTRACTSCAN": "1166", "SCANS": "1166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0007900000-b0d25d41fb068ab872fe"}, "peaks": [[173.529999, 11.0], [173.548706, 37.0], [178.998398, 12.0], [255.029007, 14.0], [271.023987, 24.0], [300.027008, 277.0], [301.034485, 662.0], [302.037811, 44.0], [415.066406, 33.0], [433.076599, 999.0], [434.080109, 89.0], [459.055603, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (delta mass: 634.3719 Da; putative annotation: N/A; putative formula: C35H54O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1313.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:10529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322706", "EXTRACTSCAN": "1167", "SCANS": "1167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000029000-9c69c9db135963e60cb0"}, "peaks": [[437.306885, 17.0], [455.315613, 67.0], [499.308014, 12.0], [517.316223, 249.0], [518.317322, 26.0], [559.326782, 48.0], [679.369385, 999.0], [680.371887, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 342.1163 Da; putative annotation: N/A; putative formula: C12H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322707", "EXTRACTSCAN": "1168", "SCANS": "1168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9130001000-03858840a03fcd0541b4"}, "peaks": [[78.958298, 259.0], [94.924301, 15.0], [95.975304, 26.0], [96.921303, 45.0], [96.968803, 999.0], [96.976303, 19.0], [138.979294, 36.0], [149.724594, 10.0], [168.990295, 25.0], [173.528198, 22.0], [173.546707, 141.0], [199.0009, 27.0], [259.02179, 529.0], [259.067688, 13.0], [260.027496, 19.0], [317.055115, 33.0], [503.161499, 12.0], [601.140686, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 132.0531 Da; putative annotation: N/A; putative formula: C4H8N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Medicago-4-449-4c-R_IR02__089:scan:4964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322708", "EXTRACTSCAN": "1169", "SCANS": "1169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-f580d8d4b7b94058a275"}, "peaks": [[70.028397, 23.0], [71.023598, 10.0], [72.007599, 19.0], [95.023697, 26.0], [111.0187, 15.0], [113.034203, 223.0], [114.018204, 165.0], [131.044907, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 79.9476 Da; putative annotation: N/A; putative formula: HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El15644_23:scan:718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322709", "EXTRACTSCAN": "1170", "SCANS": "1170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-8557c886922d9e4e5b33"}, "peaks": [[96.959, 50.0], [112.984497, 16.0], [135.044006, 206.0], [154.991394, 40.0], [174.997696, 40.0], [178.995102, 17.0], [179.033798, 999.0], [180.037399, 61.0], [192.9888, 12.0], [215.000504, 13.0], [230.985397, 11.0], [238.990494, 15.0], [258.991211, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 176.0837 Da; putative annotation: N/A; putative formula: C11H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_A3_184:scan:1649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322710", "EXTRACTSCAN": "1171", "SCANS": "1171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910000000-9dcb22925c7929bbdd7e"}, "peaks": [[60.952, 27.0], [71.976097, 25.0], [80.209297, 26.0], [84.417198, 31.0], [91.892097, 39.0], [108.021004, 38.0], [109.029503, 76.0], [122.037399, 74.0], [123.044899, 335.0], [150.031998, 104.0], [151.027405, 37.0], [151.039703, 999.0], [155.1828, 32.0], [174.136093, 35.0], [181.050705, 208.0], [187.039093, 37.0], [207.799896, 33.0], [225.511002, 30.0], [297.113708, 169.0], [318.256409, 35.0], [345.131805, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-dihydroxy-4'-methoxydihydrochalcone (delta mass: 284.0992 Da; putative annotation: N/A; putative formula: C9H16N8O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3210:scan:553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322711", "EXTRACTSCAN": "1172", "SCANS": "1172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-37502f4de988c8068321"}, "peaks": [[124.015297, 31.0], [149.998993, 28.0], [152.013107, 59.0], [181.062607, 12.0], [238.068497, 19.0], [253.074203, 20.0], [256.067688, 37.0], [270.904694, 17.0], [270.975006, 26.0], [271.098602, 999.0], [282.652008, 11.0], [283.099792, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bonactin (delta mass: 400.2436 Da; putative annotation: N/A; putative formula: C25H36O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_RE10_01_3180:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322712", "EXTRACTSCAN": "1173", "SCANS": "1173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0379000000-2d8faae7aa28684f3a8a"}, "peaks": [[95.0868, 21.0], [97.066101, 12.0], [135.117004, 12.0], [157.125305, 28.0], [171.138901, 178.0], [183.102707, 121.0], [197.118607, 25.0], [201.113205, 108.0], [215.129395, 749.0], [399.239685, 999.0], [400.239288, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 332.2356 Da; putative annotation: N/A; putative formula: C21H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_CordSerum:scan:5542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322713", "EXTRACTSCAN": "1174", "SCANS": "1174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900020000-c7f5c2d8ee9af27e6732"}, "peaks": [[58.3657, 24.0], [59.0135, 62.0], [59.7169, 15.0], [66.472099, 13.0], [66.734596, 14.0], [71.013702, 50.0], [72.850502, 13.0], [72.992996, 154.0], [73.029503, 18.0], [75.008904, 19.0], [85.029404, 26.0], [89.024399, 95.0], [89.981003, 14.0], [99.334297, 15.0], [101.024399, 57.0], [103.003799, 99.0], [113.024498, 189.0], [127.740303, 14.0], [129.018997, 25.0], [131.034897, 105.0], [133.014603, 31.0], [149.045502, 22.0], [157.014206, 19.0], [163.025101, 34.0], [175.024796, 36.0], [182.454102, 15.0], [193.020599, 14.0], [193.0354, 999.0], [353.533203, 17.0], [454.037994, 17.0], [525.271118, 433.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 316.2405 Da; putative annotation: N/A; putative formula: C21H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_CordSerum:scan:6623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322714", "EXTRACTSCAN": "1175", "SCANS": "1175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-2900030000-517cb0cf0f2ab8b15657"}, "peaks": [[56.588501, 28.0], [59.013699, 55.0], [71.013802, 42.0], [72.992996, 144.0], [73.029198, 28.0], [85.029602, 29.0], [89.024399, 102.0], [101.024399, 41.0], [103.0037, 120.0], [113.024498, 181.0], [129.019394, 20.0], [131.035004, 91.0], [133.014297, 31.0], [157.013901, 28.0], [163.024994, 20.0], [175.024704, 43.0], [193.0354, 999.0], [509.197296, 12.0], [509.276001, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sildenafil (delta mass: 536.1275 Da; putative annotation: N/A; putative formula: C21H20N12O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1009.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDB_n_4_6_2:scan:1359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322715", "EXTRACTSCAN": "1176", "SCANS": "1176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-1020900000-0db5357fbe7e389d1ed7"}, "peaks": [[83.861702, 93.0], [91.902298, 211.0], [97.036697, 75.0], [121.745697, 86.0], [160.442398, 92.0], [209.548004, 87.0], [209.962997, 85.0], [265.493591, 89.0], [282.114685, 160.0], [285.100098, 203.0], [347.718109, 102.0], [411.348389, 87.0], [445.167389, 839.0], [473.195709, 999.0], [535.157288, 89.0], [904.853516, 99.0], [950.698486, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Omeprazole 4-desmethylthioether (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_24NEG:scan:4774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322716", "EXTRACTSCAN": "1177", "SCANS": "1177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0309000000-832ddca03016a489bb56"}, "peaks": [[124.0075, 18.0], [162.997406, 92.0], [164.005402, 69.0], [166.033905, 16.0], [173.4729, 22.0], [178.020905, 66.0], [179.0289, 297.0], [265.086792, 38.0], [280.109589, 46.0], [299.074097, 48.0], [314.097992, 999.0], [314.140808, 100.0], [394.05481, 90.0], [394.098999, 48.0], [394.155396, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 200.1148 Da; putative annotation: N/A; putative formula: C11H21O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:4893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322717", "EXTRACTSCAN": "1178", "SCANS": "1178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0309000000-57c9963432df8b8a41cb"}, "peaks": [[143.034103, 21.0], [148.751007, 14.0], [159.028702, 37.0], [161.030502, 13.0], [161.044296, 290.0], [173.536606, 72.0], [173.555496, 15.0], [179.054306, 18.0], [181.086502, 10.0], [315.107208, 65.0], [317.158905, 999.0], [318.162994, 56.0], [343.137085, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 221.0616 Da; putative annotation: N/A; putative formula: C10H11N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322718", "EXTRACTSCAN": "1179", "SCANS": "1179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9500300000-3a9ceb6f66d0c2beac59"}, "peaks": [[57.034401, 27.0], [58.005901, 13.0], [59.013699, 387.0], [71.013901, 417.0], [72.993202, 559.0], [73.029503, 125.0], [73.996597, 10.0], [75.008797, 190.0], [83.013901, 28.0], [85.029602, 271.0], [86.001099, 11.0], [87.008797, 158.0], [89.024498, 109.0], [95.013901, 48.0], [99.008797, 59.0], [101.024498, 184.0], [103.003799, 120.0], [113.024498, 455.0], [114.027603, 16.0], [115.003799, 31.0], [116.011597, 90.0], [129.019501, 41.0], [131.035202, 81.0], [133.014496, 65.0], [145.014496, 16.0], [157.014297, 25.0], [163.024994, 66.0], [169.051407, 13.0], [175.025101, 52.0], [191.020905, 16.0], [193.035599, 267.0], [194.038895, 16.0], [199.134705, 13.0], [207.0392, 34.0], [414.096985, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 116.0626 Da; putative annotation: N/A; putative formula: C9H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_2:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322719", "EXTRACTSCAN": "1180", "SCANS": "1180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9800000000-db1b216b9d6ef9da4660"}, "peaks": [[55.0784, 13.0], [58.004601, 18.0], [59.012402, 783.0], [61.564899, 11.0], [63.400002, 13.0], [68.792297, 12.0], [69.033096, 24.0], [71.012398, 745.0], [72.991699, 19.0], [73.028099, 88.0], [78.766197, 12.0], [81.033302, 49.0], [83.012497, 38.0], [85.028099, 124.0], [87.007401, 51.0], [89.023003, 999.0], [95.012299, 62.0], [97.028099, 53.0], [99.0075, 43.0], [101.023003, 834.0], [111.007301, 21.0], [113.023102, 417.0], [119.033699, 467.0], [125.023201, 387.0], [131.033798, 113.0], [133.064697, 320.0], [139.039001, 20.0], [141.018204, 14.0], [143.033707, 108.0], [146.936905, 13.0], [146.960098, 16.0], [149.044907, 21.0], [159.029007, 14.0], [161.023697, 13.0], [161.044495, 151.0], [174.955505, 87.0], [179.055603, 88.0], [203.056595, 18.0], [221.066498, 170.0], [245.066101, 43.0], [263.077606, 45.0], [273.979309, 11.0], [278.115112, 13.0], [321.904297, 13.0], [323.098114, 68.0], [345.550995, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 388.1496 Da; putative annotation: N/A; putative formula: C17H20N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096937_n:scan:850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322720", "EXTRACTSCAN": "1181", "SCANS": "1181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9103000000-816b977cdbaddaff8fcd"}, "peaks": [[51.101799, 156.0], [52.873901, 180.0], [56.068802, 155.0], [59.012501, 999.0], [69.033203, 254.0], [71.012299, 727.0], [80.190399, 168.0], [83.595398, 226.0], [87.007202, 710.0], [87.012398, 200.0], [89.023003, 922.0], [97.213402, 189.0], [99.420502, 200.0], [101.023399, 227.0], [110.895699, 188.0], [113.022797, 211.0], [156.528107, 192.0], [157.410797, 211.0], [246.5737, 281.0], [247.055099, 204.0], [304.24411, 198.0], [333.902008, 241.0], [339.087006, 231.0], [354.112915, 238.0], [369.134003, 868.0], [381.137695, 337.0], [405.160187, 373.0], [501.560699, 198.0], [544.991516, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-monophosphate CollisionEnergy:102040 (delta mass: 307.0834 Da; putative annotation: N/A; putative formula: C12H14N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "630.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN12d:scan:1947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322721", "EXTRACTSCAN": "1182", "SCANS": "1182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9118000000-b5a7fccc94887b8e4a46"}, "peaks": [[78.957298, 661.0], [96.967903, 467.0], [111.018204, 73.0], [138.978699, 53.0], [143.044907, 12.0], [150.978607, 69.0], [192.989502, 34.0], [211.000305, 145.0], [280.022491, 58.0], [306.077087, 20.0], [323.028015, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 196.0732 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RZM_BESC-866-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run619:scan:2781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322722", "EXTRACTSCAN": "1183", "SCANS": "1183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6900000000-397d44e131677f6cca40"}, "peaks": [[57.116402, 100.0], [58.005501, 115.0], [59.0131, 614.0], [59.535301, 100.0], [71.013397, 904.0], [71.777496, 112.0], [72.9925, 183.0], [79.3349, 104.0], [86.998199, 107.0], [87.008499, 173.0], [89.024101, 999.0], [92.9282, 141.0], [101.0243, 165.0], [113.024498, 324.0], [115.457703, 108.0], [118.901703, 141.0], [119.034798, 411.0], [141.582199, 134.0], [145.029297, 430.0], [146.037003, 263.0], [147.045502, 149.0], [161.024902, 752.0], [162.032196, 768.0], [177.055099, 407.0], [179.056, 276.0], [180.043396, 302.0], [195.066299, 155.0], [225.054398, 104.0], [271.655304, 112.0], [357.117188, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 79.9201 Da; putative annotation: N/A; putative formula: O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:PoolQC007_MX746106_negBA_postThackray0060:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322723", "EXTRACTSCAN": "1184", "SCANS": "1184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0910000000-aec3d253632f119ea13f"}, "peaks": [[41.000301, 17.0], [80.962799, 54.0], [95.045097, 13.0], [96.957199, 59.0], [105.029297, 34.0], [108.018997, 35.0], [114.947197, 57.0], [121.032402, 29.0], [122.032898, 151.0], [122.046898, 11.0], [123.041603, 462.0], [151.035202, 999.0], [169.046494, 177.0], [188.979797, 59.0], [248.973495, 231.0], [248.998795, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tyr-Leu (delta mass: 294.1582 Da; putative annotation: N/A; putative formula: C15H22N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:17_b2t2_blank:scan:1217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322724", "EXTRACTSCAN": "1185", "SCANS": "1185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0490000000-561a51a2f020227aabc1"}, "peaks": [[107.049103, 97.0], [130.086395, 231.0], [134.060303, 11.0], [141.102493, 84.0], [143.118301, 15.0], [187.108505, 81.0], [232.133606, 22.0], [249.160294, 17.0], [293.151001, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 320.0771 Da; putative annotation: N/A; putative formula: C14H8N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:12060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322725", "EXTRACTSCAN": "1186", "SCANS": "1186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9651100000-72398178af55d061c6c7"}, "peaks": [[52.011398, 85.0], [54.100201, 108.0], [59.013199, 371.0], [62.7859, 92.0], [71.013298, 420.0], [77.322998, 109.0], [77.394501, 102.0], [85.964798, 109.0], [89.024002, 767.0], [91.664101, 96.0], [91.912102, 135.0], [91.914497, 168.0], [92.8088, 92.0], [99.3722, 107.0], [101.0243, 438.0], [103.499001, 92.0], [108.322304, 109.0], [112.985497, 251.0], [113.0243, 264.0], [119.034897, 249.0], [155.114502, 120.0], [156.085403, 112.0], [179.055893, 149.0], [185.118607, 113.0], [199.337997, 126.0], [212.937897, 115.0], [266.323914, 106.0], [285.848907, 110.0], [287.035797, 122.0], [291.196808, 999.0], [296.51709, 123.0], [316.736603, 105.0], [341.108093, 212.0], [354.092712, 124.0], [369.197205, 137.0], [402.15509, 114.0], [432.450897, 111.0], [497.015289, 118.0], [504.599213, 117.0], [606.091492, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 308.2349 Da; putative annotation: N/A; putative formula: C19H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:13391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322726", "EXTRACTSCAN": "1187", "SCANS": "1187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9651000000-068475a21bd8fcbaf0fb"}, "peaks": [[57.033901, 10.0], [59.0131, 492.0], [71.013199, 381.0], [72.016602, 15.0], [72.992599, 11.0], [73.0289, 18.0], [83.013298, 50.0], [85.028999, 50.0], [87.008202, 144.0], [89.023903, 801.0], [90.027298, 24.0], [91.9142, 16.0], [95.013496, 21.0], [97.028999, 12.0], [99.008499, 14.0], [101.024101, 331.0], [102.027397, 14.0], [113.0242, 351.0], [114.027603, 22.0], [119.034698, 293.0], [120.0383, 18.0], [125.0242, 17.0], [129.019196, 11.0], [131.034805, 50.0], [143.034805, 109.0], [149.045502, 26.0], [161.045303, 91.0], [179.055893, 173.0], [180.059402, 13.0], [279.232697, 999.0], [280.236115, 214.0], [281.239685, 14.0], [293.248199, 51.0], [294.252106, 11.0], [321.243103, 17.0], [323.098114, 103.0], [324.101898, 18.0], [341.108704, 235.0], [342.112396, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 310.2138 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:11256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322727", "EXTRACTSCAN": "1188", "SCANS": "1188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9815011000-ce1e9d8d73944467f74c"}, "peaks": [[52.749298, 61.0], [53.494202, 70.0], [54.111401, 65.0], [59.013199, 563.0], [60.113098, 77.0], [61.195801, 77.0], [61.8563, 83.0], [71.013397, 538.0], [73.8536, 72.0], [74.442802, 85.0], [81.466103, 82.0], [85.029198, 163.0], [89.0242, 396.0], [93.9562, 83.0], [99.044998, 156.0], [101.0243, 264.0], [112.985703, 184.0], [113.024498, 279.0], [119.034798, 141.0], [125.024399, 226.0], [138.939697, 94.0], [139.506393, 77.0], [149.114807, 75.0], [171.1026, 599.0], [172.431702, 90.0], [174.956406, 140.0], [179.055893, 129.0], [211.133606, 148.0], [223.0159, 81.0], [229.144196, 101.0], [300.998199, 97.0], [316.03241, 82.0], [327.217499, 999.0], [328.221191, 231.0], [345.127808, 83.0], [366.257507, 104.0], [433.687195, 87.0], [448.541107, 79.0], [456.462585, 95.0], [550.486511, 93.0], [553.814514, 100.0], [599.296326, 99.0], [631.69812, 116.0], [640.945618, 83.0], [649.171875, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 338.0968 Da; putative annotation: N/A; putative formula: C14H19N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:7938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322728", "EXTRACTSCAN": "1189", "SCANS": "1189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-81af14e2eae2801d3890"}, "peaks": [[91.914497, 15.0], [121.029198, 13.0], [123.008499, 20.0], [125.0242, 38.0], [161.024094, 11.0], [163.039993, 10.0], [169.014008, 127.0], [177.019394, 68.0], [189.019104, 22.0], [191.056107, 248.0], [192.059494, 24.0], [205.013794, 18.0], [232.997192, 16.0], [233.009003, 386.0], [233.044601, 11.0], [234.012497, 51.0], [265.035187, 999.0], [266.038513, 148.0], [273.00351, 18.0], [300.998596, 103.0], [302.002808, 12.0], [322.981506, 11.0], [337.092896, 33.0], [339.0354, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 164.068 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_2:scan:3135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322729", "EXTRACTSCAN": "1190", "SCANS": "1190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-b648a57ba9d0d5d448ac"}, "peaks": [[68.994598, 25.0], [80.963997, 10.0], [85.028099, 13.0], [112.984398, 82.0], [113.023102, 31.0], [144.044403, 135.0], [146.059998, 341.0], [147.063202, 12.0], [164.083694, 22.0], [172.039307, 34.0], [179.106293, 23.0], [181.070099, 18.0], [189.998398, 12.0], [190.049896, 999.0], [190.090607, 13.0], [191.053406, 51.0], [193.158707, 96.0], [210.997604, 11.0], [231.004303, 12.0], [237.148895, 166.0], [255.159607, 128.0], [269.174988, 34.0], [295.190094, 14.0], [354.119202, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 96.0085 Da; putative annotation: N/A; putative formula: C2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1102M_20210406_9wk_RBG:scan:4144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322730", "EXTRACTSCAN": "1191", "SCANS": "1191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-7790000000-5700844397146df41457"}, "peaks": [[52.143902, 97.0], [54.595299, 96.0], [59.012699, 616.0], [69.966499, 109.0], [71.012703, 477.0], [72.443802, 106.0], [72.745903, 93.0], [74.133102, 97.0], [75.285301, 101.0], [83.940804, 107.0], [88.666199, 100.0], [89.0233, 999.0], [101.023102, 307.0], [102.295403, 100.0], [113.023102, 187.0], [116.927399, 231.0], [117.632797, 143.0], [119.033699, 387.0], [120.812302, 105.0], [148.050797, 109.0], [153.644394, 113.0], [161.044403, 225.0], [163.712708, 138.0], [173.223099, 121.0], [178.374298, 122.0], [179.054993, 825.0], [186.529297, 116.0], [215.031799, 365.0], [216.194, 398.0], [216.200699, 529.0], [236.915207, 217.0], [238.911301, 664.0], [239.673401, 104.0], [256.921387, 350.0], [259.071808, 149.0], [274.880188, 868.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 417.1789 Da; putative annotation: N/A; putative formula: C22H27NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F1:scan:964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322731", "EXTRACTSCAN": "1192", "SCANS": "1192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kni-8900320000-664f7b1c005e6bd01ad2"}, "peaks": [[50.191799, 135.0], [53.226898, 139.0], [59.013302, 610.0], [71.013603, 493.0], [80.377296, 199.0], [85.029297, 208.0], [87.605003, 178.0], [89.0242, 999.0], [101.024498, 308.0], [113.025002, 195.0], [129.375595, 155.0], [141.097305, 144.0], [166.064804, 459.0], [166.174301, 173.0], [173.393204, 151.0], [179.0578, 201.0], [181.051498, 299.0], [181.086899, 889.0], [195.066299, 213.0], [312.698212, 164.0], [406.1633, 231.0], [421.18811, 870.0], [512.841187, 168.0], [525.858215, 181.0], [553.229614, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 175.0485 Da; putative annotation: N/A; putative formula: C7H13NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "636.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322732", "EXTRACTSCAN": "1193", "SCANS": "1193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-4290640000-9689c529a87ea9e76de2"}, "peaks": [[59.013199, 88.0], [71.013397, 113.0], [73.0289, 38.0], [83.013397, 19.0], [85.029099, 58.0], [89.0243, 71.0], [99.008598, 57.0], [101.024399, 140.0], [113.024399, 74.0], [125.024902, 15.0], [131.035294, 20.0], [177.091995, 11.0], [191.056198, 14.0], [299.165497, 999.0], [380.003387, 10.0], [443.207306, 46.0], [461.218506, 636.0], [593.260803, 510.0], [593.358276, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 253.11 Da; putative annotation: N/A; putative formula: C16H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_G10:scan:978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322733", "EXTRACTSCAN": "1194", "SCANS": "1194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9627100000-b7555f0e332751cf7769"}, "peaks": [[59.0131, 463.0], [59.135601, 158.0], [64.410004, 178.0], [65.150299, 158.0], [71.013298, 354.0], [73.605499, 153.0], [89.0242, 835.0], [101.024399, 309.0], [104.722504, 193.0], [105.9114, 192.0], [119.034897, 396.0], [140.1306, 184.0], [179.056396, 261.0], [223.901199, 301.0], [240.287399, 241.0], [341.102692, 419.0], [356.127197, 488.0], [371.151001, 999.0], [421.008392, 240.0], [459.721802, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of azelaic acid CollisionEnergy:102040 (delta mass: 458.2511 Da; putative annotation: N/A; putative formula: C21H26N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_D3:scan:1534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322734", "EXTRACTSCAN": "1195", "SCANS": "1195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0910000000-0b9d017af8e975dda9bd"}, "peaks": [[57.033901, 19.0], [59.013, 13.0], [61.971699, 13.0], [65.437302, 13.0], [97.065697, 62.0], [111.081703, 21.0], [111.171303, 13.0], [123.081802, 29.0], [125.097099, 999.0], [169.086395, 22.0], [173.082703, 17.0], [187.097504, 737.0], [219.195007, 16.0], [221.185593, 14.0], [231.124298, 110.0], [243.1241, 30.0], [261.134308, 126.0], [431.229401, 53.0], [573.836121, 19.0], [645.348572, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 154.0265 Da; putative annotation: N/A; putative formula: C7H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060082:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322735", "EXTRACTSCAN": "1196", "SCANS": "1196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-acdc7eda0cf5d75cfafa"}, "peaks": [[85.029503, 93.0], [95.013901, 81.0], [99.008797, 13.0], [103.0037, 33.0], [113.024399, 999.0], [114.027802, 36.0], [129.019196, 13.0], [131.485703, 12.0], [131.492996, 36.0], [131.498199, 22.0], [131.502808, 29.0], [131.513, 30.0], [131.520096, 24.0], [131.531998, 11.0], [131.539001, 16.0], [131.589996, 11.0], [153.019196, 162.0], [157.013702, 15.0], [175.024597, 658.0], [176.027893, 28.0], [311.040497, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of azelaic acid CollisionEnergy:102040 (delta mass: 446.3761 Da; putative annotation: N/A; putative formula: C29H50O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.474000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F2_swab_blank:scan:4073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322736", "EXTRACTSCAN": "1197", "SCANS": "1197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900001000-0b540530f730483c2491"}, "peaks": [[57.034, 15.0], [61.987598, 13.0], [97.065804, 80.0], [123.082199, 36.0], [125.097298, 999.0], [143.108505, 14.0], [169.087997, 11.0], [187.0979, 997.0], [633.470276, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 194.0573 Da; putative annotation: N/A; putative formula: C4H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_31RM_BESC-331-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run880:scan:2828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322737", "EXTRACTSCAN": "1198", "SCANS": "1198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5917110000-e48388d3011a8a1c8560"}, "peaks": [[51.4627, 25.0], [54.403702, 25.0], [55.4268, 26.0], [59.013302, 164.0], [61.331001, 29.0], [66.5933, 26.0], [71.013298, 144.0], [87.008301, 47.0], [89.024101, 304.0], [101.0243, 228.0], [113.0242, 106.0], [118.383003, 31.0], [119.034897, 180.0], [125.0243, 132.0], [143.034805, 57.0], [151.039993, 290.0], [161.045502, 46.0], [179.056396, 185.0], [221.067398, 100.0], [263.076996, 61.0], [299.277008, 31.0], [323.097992, 999.0], [475.145294, 96.0], [499.083191, 76.0], [535.019287, 87.0], [535.326477, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 73.9329 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4C:scan:845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322738", "EXTRACTSCAN": "1199", "SCANS": "1199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-2809000000-eb166a3ff5bfb03b5ff8"}, "peaks": [[57.380402, 18.0], [60.1572, 18.0], [66.841698, 19.0], [77.445801, 18.0], [78.958801, 108.0], [80.116997, 20.0], [88.534897, 20.0], [93.151001, 18.0], [94.987297, 22.0], [110.914001, 18.0], [115.829498, 24.0], [129.333496, 23.0], [134.046906, 757.0], [142.329895, 21.0], [173.461502, 151.0], [213.598999, 21.0], [282.658508, 22.0], [306.621094, 21.0], [328.021698, 39.0], [328.044708, 999.0], [356.77121, 24.0], [357.60321, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 122.0367 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060057:scan:894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322739", "EXTRACTSCAN": "1200", "SCANS": "1200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0900000000-092b8d4e6a91e355e311"}, "peaks": [[85.029503, 78.0], [95.013901, 65.0], [103.003899, 36.0], [113.024498, 856.0], [121.029503, 442.0], [131.442596, 19.0], [131.4617, 17.0], [131.473999, 18.0], [131.484894, 23.0], [131.492203, 30.0], [131.498398, 17.0], [131.503296, 19.0], [131.508102, 12.0], [131.510193, 12.0], [131.516403, 14.0], [131.522995, 11.0], [131.562805, 12.0], [157.013901, 18.0], [175.024704, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 149.0479 Da; putative annotation: N/A; putative formula: C8H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060064:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322740", "EXTRACTSCAN": "1201", "SCANS": "1201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-be51c3681f0ab8a52786"}, "peaks": [[85.029503, 104.0], [95.013901, 98.0], [99.009102, 15.0], [103.003799, 29.0], [113.024498, 999.0], [114.027702, 33.0], [131.441803, 14.0], [131.451401, 10.0], [131.455399, 12.0], [131.466904, 20.0], [131.471603, 17.0], [131.480392, 24.0], [131.491104, 18.0], [131.504501, 13.0], [131.512695, 12.0], [148.039902, 20.0], [157.013596, 12.0], [175.024704, 718.0], [176.027893, 27.0], [198.787094, 10.0], [306.061707, 75.0], [307.065186, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 167.058 Da; putative annotation: N/A; putative formula: C8H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060074:scan:258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322741", "EXTRACTSCAN": "1202", "SCANS": "1202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-0900000000-19b0155796c1e2dc9266"}, "peaks": [[85.029503, 105.0], [85.268799, 21.0], [92.787903, 21.0], [95.013802, 67.0], [97.668701, 21.0], [100.674103, 20.0], [102.390297, 21.0], [103.003197, 39.0], [107.059601, 25.0], [109.735603, 25.0], [113.024399, 844.0], [124.040802, 46.0], [125.243301, 25.0], [131.441803, 27.0], [131.455505, 46.0], [131.461594, 47.0], [131.469696, 62.0], [131.481796, 98.0], [131.493698, 73.0], [131.5056, 75.0], [131.514694, 35.0], [131.519897, 58.0], [131.540405, 23.0], [131.549698, 42.0], [131.557602, 28.0], [132.413696, 21.0], [136.3228, 23.0], [150.641602, 25.0], [152.766006, 23.0], [166.050705, 999.0], [171.263, 22.0], [172.456604, 29.0], [175.024597, 719.0], [178.623398, 24.0], [183.918793, 23.0], [185.310699, 24.0], [192.052597, 238.0], [208.083405, 75.0], [229.838196, 25.0], [246.310806, 21.0], [266.252502, 23.0], [279.426697, 25.0], [284.405487, 23.0], [298.116302, 32.0], [324.093994, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 556.0299 Da; putative annotation: N/A; putative formula: C30H12N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4H:scan:877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322742", "EXTRACTSCAN": "1203", "SCANS": "1203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590030000-0c2a3c7950fe5a461900"}, "peaks": [[61.668499, 12.0], [96.959602, 32.0], [120.198601, 11.0], [138.970398, 82.0], [158.725998, 10.0], [168.980804, 27.0], [173.454803, 44.0], [173.464401, 65.0], [198.980896, 20.0], [198.991501, 372.0], [234.340607, 11.0], [258.012512, 20.0], [258.028687, 999.0], [431.963989, 11.0], [554.971985, 18.0], [555.020508, 347.0], [734.918091, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C1:scan:800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322743", "EXTRACTSCAN": "1204", "SCANS": "1204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-143ab28e77a79ee38b50"}, "peaks": [[50.003399, 32.0], [65.039597, 113.0], [79.957603, 45.0], [93.0355, 32.0], [116.051804, 134.0], [117.036301, 31.0], [144.0466, 999.0], [160.041504, 101.0], [188.036102, 37.0], [224.002701, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 147.923 Da; putative annotation: N/A; putative formula: CH-2N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301350_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_Blank_Neg:scan:5050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322744", "EXTRACTSCAN": "1205", "SCANS": "1205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0109000000-4d3e2919e18462972f59"}, "peaks": [[102.947601, 37.0], [146.937897, 68.0], [183.011703, 19.0], [190.927902, 30.0], [197.026794, 28.0], [325.184692, 999.0], [326.18869, 24.0], [327.184601, 110.0], [381.103394, 14.0], [415.109589, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Hydroxyethyl)-1-piperazineethanesulfonic acid (delta mass: 476.1991 Da; putative annotation: N/A; putative formula: C27H25N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081289:E_coli_B2_MG1655_6PooledS_fragNEG:scan:2903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322745", "EXTRACTSCAN": "1206", "SCANS": "1206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7090000000-d3b0df13c8b64c47792e"}, "peaks": [[79.952797, 15.0], [79.953499, 19.0], [79.954201, 22.0], [79.954903, 73.0], [79.955597, 261.0], [79.9562, 531.0], [79.956902, 813.0], [79.957603, 794.0], [79.958298, 507.0], [79.9589, 240.0], [79.959602, 69.0], [79.960297, 24.0], [79.960999, 19.0], [79.9617, 11.0], [80.963699, 16.0], [80.964401, 27.0], [80.965103, 33.0], [80.965797, 24.0], [80.966499, 13.0], [106.978798, 17.0], [106.979797, 29.0], [106.980904, 38.0], [106.981903, 30.0], [106.983002, 17.0], [193.064194, 14.0], [193.066803, 15.0], [207.079407, 10.0], [237.070404, 15.0], [237.073807, 17.0], [237.077301, 33.0], [237.080795, 122.0], [237.084198, 400.0], [237.087708, 723.0], [237.091202, 999.0], [237.094604, 838.0], [237.098099, 505.0], [237.101501, 197.0], [237.104996, 57.0], [237.108505, 22.0], [237.111893, 18.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 78.4494 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S012:scan:4682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322746", "EXTRACTSCAN": "1207", "SCANS": "1207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0930000000-e4cfbf005cd933afdaf8"}, "peaks": [[105.0345, 120.0], [108.021301, 213.0], [121.028297, 118.0], [122.037003, 150.0], [122.662201, 61.0], [123.044502, 869.0], [124.048401, 121.0], [150.580399, 92.0], [151.041, 999.0], [152.042099, 120.0], [155.125198, 45.0], [169.051407, 297.0], [183.113998, 79.0], [188.982697, 98.0], [190.987, 50.0], [210.074905, 84.0], [216.087296, 53.0], [218.067001, 47.0], [227.103394, 438.0], [241.111206, 56.0], [242.998795, 85.0], [243.063599, 63.0], [244.094406, 168.0], [245.114594, 252.0], [246.112305, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epigallocatechin (delta mass: 306.0313 Da; putative annotation: N/A; putative formula: C13H10N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.30.WWC3_neg:scan:2464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322747", "EXTRACTSCAN": "1208", "SCANS": "1208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0319000000-020008bac50ce1e4ec8f"}, "peaks": [[109.029198, 10.0], [111.044502, 12.0], [125.0252, 168.0], [126.027702, 13.0], [137.025208, 41.0], [139.039993, 50.0], [165.018997, 39.0], [167.035095, 61.0], [179.035797, 68.0], [180.038605, 14.0], [219.067093, 44.0], [221.046097, 32.0], [237.078903, 12.0], [261.078003, 44.0], [262.080688, 13.0], [305.067291, 999.0], [306.071686, 149.0], [307.073395, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 37.3811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000785:scan:2794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322748", "EXTRACTSCAN": "1209", "SCANS": "1209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0119000000-29c05a57ebe29cff3773"}, "peaks": [[59.0116, 30.0], [59.0131, 31.0], [66.1465, 44.0], [71.013298, 12.0], [89.020897, 24.0], [89.024101, 89.0], [90.027199, 17.0], [101.024002, 17.0], [113.023903, 30.0], [119.034798, 52.0], [143.034897, 34.0], [161.044998, 45.0], [179.054703, 206.0], [180.058899, 82.0], [197.0224, 10.0], [199.019196, 31.0], [215.031906, 94.0], [216.035797, 87.0], [217.028595, 181.0], [341.108307, 988.0], [342.111511, 999.0], [343.112701, 95.0], [378.089691, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 508.1537 Da; putative annotation: N/A; putative formula: C25H28N6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "720.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322749", "EXTRACTSCAN": "1210", "SCANS": "1210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4190000000-a9c46854dafb6ca75fb2"}, "peaks": [[79.956703, 308.0], [80.9646, 234.0], [85.028801, 11.0], [92.081299, 30.0], [109.029503, 12.0], [113.024498, 48.0], [132.045197, 91.0], [203.001495, 20.0], [212.002197, 999.0], [213.005096, 74.0], [223.061401, 33.0], [359.099701, 29.0], [720.148926, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100571 Inosine|INO|(?)-Inosine|beta-Inosine|Hypoxanthine 9-beta-D-ribofuranoside|9-beta-D-ribofuranosylhypoxanthine|Hypoxanthine ribonucleoside|Oxiamin|Ribonosine|Trophicardyl (delta mass: 267.7453 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "534.819000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:1147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322750", "EXTRACTSCAN": "1211", "SCANS": "1211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-f4bbf08f73b124aab4ad"}, "peaks": [[65.014297, 24.0], [65.998299, 24.0], [92.025497, 193.0], [108.020401, 141.0], [126.030899, 127.0], [135.031296, 999.0], [136.035706, 30.0], [267.073792, 252.0], [268.076294, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 60.0262 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:6411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322751", "EXTRACTSCAN": "1212", "SCANS": "1212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0201090000-bbdde83d66db6575a93f"}, "peaks": [[71.010597, 11.0], [89.0205, 57.0], [101.023399, 19.0], [110.027, 11.0], [113.025002, 11.0], [119.034401, 35.0], [143.037292, 15.0], [149.044098, 11.0], [161.048096, 41.0], [179.054993, 106.0], [221.064606, 15.0], [263.081512, 15.0], [323.09671, 81.0], [341.112488, 34.0], [503.161407, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 342.1156 Da; putative annotation: N/A; putative formula: C25H14N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run950:scan:5958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322752", "EXTRACTSCAN": "1213", "SCANS": "1213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-9800010000-1c83a62f290cd8d209b3"}, "peaks": [[50.0201, 52.0], [51.2328, 51.0], [52.902199, 55.0], [55.877602, 60.0], [57.034, 97.0], [59.0131, 120.0], [61.875301, 53.0], [71.013397, 751.0], [72.7397, 57.0], [72.992599, 613.0], [73.029099, 180.0], [79.223, 55.0], [85.029099, 713.0], [87.009003, 85.0], [89.024399, 95.0], [95.013802, 214.0], [99.008797, 153.0], [99.905502, 71.0], [100.232399, 65.0], [101.0243, 210.0], [103.040199, 71.0], [113.024399, 902.0], [115.003304, 77.0], [129.019394, 235.0], [131.035004, 436.0], [140.461197, 62.0], [157.014206, 168.0], [175.024796, 999.0], [385.688904, 78.0], [517.141174, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 222.0736 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:3918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322753", "EXTRACTSCAN": "1214", "SCANS": "1214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2911000000-2d2a198d562cb0277e78"}, "peaks": [[59.013199, 161.0], [71.013199, 27.0], [73.029198, 35.0], [83.013397, 12.0], [89.0242, 20.0], [93.034401, 76.0], [99.0084, 15.0], [99.0448, 12.0], [101.0243, 31.0], [109.029404, 24.0], [111.045097, 82.0], [113.024597, 25.0], [119.034897, 23.0], [135.045593, 13.0], [137.024704, 37.0], [143.035294, 18.0], [153.056, 16.0], [155.035004, 107.0], [161.046005, 11.0], [173.045502, 999.0], [179.055801, 18.0], [197.045593, 74.0], [215.056107, 148.0], [275.077393, 85.0], [335.098694, 109.0], [395.119385, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 97.9769 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Ecoli_delta_20_metabolomics_neg:scan:321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322754", "EXTRACTSCAN": "1215", "SCANS": "1215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-8390000000-eeeba79e9642d2248df8"}, "peaks": [[76.502502, 155.0], [78.957802, 999.0], [90.875702, 157.0], [96.968498, 622.0], [97.573097, 151.0], [124.645699, 160.0], [133.012802, 181.0], [138.980301, 196.0], [166.974792, 264.0], [197.072205, 159.0], [206.9673, 160.0], [211.000504, 444.0], [224.990005, 274.0], [229.011902, 663.0], [247.026505, 736.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU017253 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol]|Phenol, 4,4'-sulfonylbis[2-(2-propenyl)-|4-(4-hydroxy-3-prop-2-enylphenyl)sulfonyl-2-prop-2-enylphenol (delta mass: 374.2132 Da; putative annotation: N/A; putative formula: C20H38S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_500:scan:6865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322755", "EXTRACTSCAN": "1216", "SCANS": "1216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1915000000-fbe8ec84ce5a0b76aea4"}, "peaks": [[55.094101, 16.0], [56.583599, 18.0], [56.646702, 16.0], [70.398903, 17.0], [79.9571, 62.0], [87.882401, 17.0], [91.906502, 27.0], [93.034599, 20.0], [95.014, 30.0], [115.2351, 18.0], [121.029297, 59.0], [132.057907, 98.0], [133.065903, 50.0], [135.045303, 345.0], [148.052994, 939.0], [149.059906, 19.0], [163.040604, 33.0], [196.020004, 42.0], [197.0271, 59.0], [235.076401, 37.0], [250.099396, 93.0], [273.023712, 28.0], [299.037598, 101.0], [313.051697, 23.0], [329.085388, 999.0], [484.565887, 20.0], [555.766113, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Allantoic acid (delta mass: 97.9767 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_4_5ul:scan:1536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322756", "EXTRACTSCAN": "1217", "SCANS": "1217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-af47c3b12da62f31b776"}, "peaks": [[50.727299, 15.0], [52.532101, 13.0], [57.3242, 13.0], [57.485802, 14.0], [57.7803, 15.0], [72.008102, 42.0], [79.100601, 15.0], [85.5998, 14.0], [89.034599, 322.0], [96.959099, 52.0], [96.968597, 31.0], [99.486702, 12.0], [115.013901, 62.0], [132.040497, 999.0], [158.019699, 28.0], [175.046494, 421.0], [206.344604, 15.0], [218.352295, 23.0], [247.545898, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-5-hydroxytryptamine (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:4311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322757", "EXTRACTSCAN": "1218", "SCANS": "1218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0290000000-66285c18b0d3e56bb557"}, "peaks": [[58.028801, 58.0], [61.5084, 10.0], [102.932404, 11.0], [111.191101, 11.0], [122.004898, 10.0], [123.981796, 13.0], [131.036606, 19.0], [146.922302, 17.0], [158.060104, 222.0], [201.112595, 18.0], [213.865601, 11.0], [217.097595, 999.0], [218.863297, 11.0], [257.787292, 11.0], [261.087494, 23.0], [261.134094, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 60.0203 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-2-E148_IR002_260:scan:4926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322758", "EXTRACTSCAN": "1219", "SCANS": "1219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9302000000-9f3b5c98468405347c65"}, "peaks": [[53.469398, 43.0], [54.244499, 46.0], [58.0042, 53.0], [59.012001, 999.0], [60.1129, 48.0], [71.012199, 811.0], [83.012001, 61.0], [85.027802, 87.0], [89.022697, 748.0], [101.022797, 481.0], [113.022797, 314.0], [119.033401, 141.0], [120.4767, 54.0], [121.047897, 54.0], [123.850502, 50.0], [162.696793, 54.0], [243.8479, 71.0], [255.237106, 57.0], [341.108887, 836.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 184.0002 Da; putative annotation: N/A; putative formula: CH5N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-2-E027_IR002_278:scan:4968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322759", "EXTRACTSCAN": "1220", "SCANS": "1220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kk-3900000000-064783322b6b7a1b52f8"}, "peaks": [[67.017197, 717.0], [75.007103, 91.0], [85.027702, 22.0], [87.007103, 22.0], [95.012398, 36.0], [99.007301, 35.0], [129.017807, 161.0], [139.002197, 681.0], [177.039001, 23.0], [182.992294, 271.0], [195.049896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 506.36 Da; putative annotation: N/A; putative formula: C24H51N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098374_n:scan:2295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322760", "EXTRACTSCAN": "1221", "SCANS": "1221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9510000000-6db5fc648ac9f2118a68"}, "peaks": [[50.010799, 86.0], [50.507599, 81.0], [59.012402, 593.0], [60.849602, 92.0], [65.334503, 110.0], [71.012299, 458.0], [89.023003, 999.0], [101.023102, 211.0], [104.5186, 100.0], [113.0233, 211.0], [119.033699, 373.0], [179.055695, 584.0], [197.594604, 118.0], [220.516296, 108.0], [241.814499, 115.0], [256.749298, 107.0], [301.251587, 115.0], [302.390503, 116.0], [653.143677, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322761", "EXTRACTSCAN": "1222", "SCANS": "1222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4900000000-2bf1b532dec4e87dd854"}, "peaks": [[50.139, 18.0], [57.093201, 17.0], [59.013699, 151.0], [62.075802, 16.0], [64.770798, 17.0], [70.907997, 17.0], [71.013901, 235.0], [72.428596, 17.0], [72.982597, 16.0], [73.029602, 21.0], [75.008797, 36.0], [75.184402, 17.0], [76.012199, 19.0], [76.043098, 18.0], [76.970001, 25.0], [85.0298, 28.0], [88.244698, 18.0], [89.024399, 168.0], [89.0439, 20.0], [96.969498, 22.0], [97.4468, 16.0], [97.669502, 16.0], [100.381104, 17.0], [101.024498, 166.0], [103.262703, 14.0], [116.928596, 110.0], [119.960503, 17.0], [125.756599, 17.0], [151.061295, 999.0], [151.068298, 34.0], [176.895493, 192.0], [177.903305, 256.0], [194.082703, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 224.0684 Da; putative annotation: N/A; putative formula: C11H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322762", "EXTRACTSCAN": "1223", "SCANS": "1223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-2900000000-11f854a3d03238ac1be4"}, "peaks": [[59.012501, 81.0], [60.630402, 49.0], [65.119202, 42.0], [67.017601, 76.0], [69.033203, 87.0], [70.848503, 116.0], [70.912498, 39.0], [78.957802, 66.0], [81.032799, 60.0], [89.022903, 55.0], [93.033302, 70.0], [96.4226, 47.0], [97.028397, 48.0], [99.290802, 45.0], [108.020302, 51.0], [122.035698, 150.0], [123.043602, 618.0], [125.022903, 330.0], [127.038597, 50.0], [137.022903, 69.0], [137.551895, 46.0], [151.038696, 999.0], [153.054306, 159.0], [169.013107, 442.0], [195.065704, 103.0], [241.071594, 169.0], [304.797913, 54.0], [312.4552, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 204.0609 Da; putative annotation: N/A; putative formula: C12H12OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_B11_blank3:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322763", "EXTRACTSCAN": "1224", "SCANS": "1224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3901000000-caf873938d1c8b0f2494"}, "peaks": [[53.765999, 18.0], [59.012901, 148.0], [59.061001, 19.0], [60.788601, 22.0], [64.818604, 19.0], [71.013199, 77.0], [73.0289, 43.0], [78.589897, 20.0], [78.803101, 21.0], [83.041298, 20.0], [83.902397, 21.0], [89.024101, 96.0], [101.0243, 102.0], [119.035004, 27.0], [127.616203, 24.0], [137.084396, 22.0], [153.0159, 21.0], [181.055298, 26.0], [181.059799, 17.0], [181.071793, 999.0], [203.053802, 104.0], [271.375214, 23.0], [359.061188, 26.0], [365.106903, 30.0], [370.740295, 23.0], [385.132904, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cianidanol CollisionEnergy:205060 (delta mass: 286.1044 Da; putative annotation: N/A; putative formula: C17H20P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:1247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322764", "EXTRACTSCAN": "1225", "SCANS": "1225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1960000000-1b67489bbafa9947ccde"}, "peaks": [[57.033901, 33.0], [79.956703, 14.0], [81.034203, 40.0], [83.013397, 43.0], [93.034302, 30.0], [95.050003, 66.0], [96.959801, 14.0], [97.029404, 119.0], [109.029503, 366.0], [121.029503, 38.0], [122.037399, 14.0], [123.045097, 279.0], [125.024399, 208.0], [135.045303, 26.0], [137.024399, 130.0], [138.032196, 14.0], [139.040207, 59.0], [145.029297, 20.0], [146.037003, 17.0], [149.024399, 45.0], [150.031906, 21.0], [151.039993, 134.0], [159.045197, 45.0], [160.053696, 20.0], [161.026093, 12.0], [161.061005, 62.0], [162.032501, 14.0], [164.011505, 43.0], [165.019302, 42.0], [167.035004, 31.0], [173.061096, 20.0], [175.040298, 17.0], [175.076508, 27.0], [177.036499, 32.0], [179.0354, 37.0], [187.039597, 50.0], [188.048203, 52.0], [199.077103, 13.0], [201.055405, 18.0], [202.063599, 24.0], [203.071594, 114.0], [205.0504, 63.0], [221.082199, 42.0], [245.081802, 90.0], [271.060791, 12.0], [289.071686, 999.0], [297.15329, 16.0], [437.161896, 12.0], [480.977814, 13.0], [575.196899, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Secoisolariciresinol (delta mass: 160.0375 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322765", "EXTRACTSCAN": "1226", "SCANS": "1226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0619000000-d26862ea3f63c3d77a0f"}, "peaks": [[71.013802, 13.0], [101.024498, 11.0], [109.029503, 39.0], [113.024498, 10.0], [121.029602, 98.0], [122.037399, 165.0], [123.045097, 11.0], [135.045303, 16.0], [136.053101, 26.0], [137.024307, 12.0], [147.045197, 34.0], [149.061005, 16.0], [155.107803, 10.0], [165.055695, 335.0], [169.014297, 39.0], [179.071396, 99.0], [202.078796, 164.0], [202.095901, 36.0], [202.100601, 24.0], [209.082306, 12.0], [223.097702, 15.0], [298.121094, 10.0], [313.144989, 13.0], [315.123596, 48.0], [316.131104, 12.0], [331.067505, 15.0], [346.142212, 110.0], [361.16571, 999.0], [361.188995, 13.0], [361.218994, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.1399 Da; putative annotation: N/A; putative formula: C12H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:4623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322766", "EXTRACTSCAN": "1227", "SCANS": "1227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059l-9502000000-fb0d828fa4c6f6a93769"}, "peaks": [[57.033901, 23.0], [58.005501, 95.0], [59.013199, 712.0], [60.544399, 11.0], [68.908897, 10.0], [69.5905, 12.0], [71.013397, 880.0], [72.124496, 13.0], [72.511497, 12.0], [72.992699, 109.0], [73.028999, 12.0], [78.923798, 12.0], [83.013397, 21.0], [85.029297, 138.0], [87.008598, 83.0], [89.0243, 999.0], [95.014099, 73.0], [96.223099, 14.0], [101.024498, 346.0], [107.313698, 11.0], [113.024597, 284.0], [119.035103, 346.0], [122.914398, 11.0], [127.780296, 11.0], [131.035004, 48.0], [143.035202, 124.0], [149.0457, 35.0], [161.045807, 136.0], [171.809601, 12.0], [179.040405, 26.0], [179.056305, 526.0], [196.210098, 13.0], [229.164902, 14.0], [232.052505, 14.0], [245.092102, 16.0], [305.639008, 15.0], [341.109009, 808.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 426.3513 Da; putative annotation: N/A; putative formula: C28H47N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096872_n:scan:2416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322767", "EXTRACTSCAN": "1228", "SCANS": "1228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9300200000-0c8f6980ba625b437383"}, "peaks": [[54.354801, 157.0], [59.012299, 750.0], [63.0205, 150.0], [71.012299, 663.0], [73.012901, 141.0], [75.007202, 276.0], [85.027901, 403.0], [89.023003, 999.0], [96.958801, 410.0], [101.023003, 263.0], [106.267403, 202.0], [112.984497, 196.0], [113.022903, 577.0], [119.0336, 270.0], [235.682297, 188.0], [265.950409, 166.0], [309.702209, 183.0], [390.817291, 189.0], [425.345306, 969.0], [456.290192, 218.0], [581.74353, 204.0], [605.40979, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 278.1322 Da; putative annotation: N/A; putative formula: C19H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097000_n:scan:1244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322768", "EXTRACTSCAN": "1229", "SCANS": "1229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rb-8920000000-e1104d5d68b783c574d5"}, "peaks": [[51.3428, 32.0], [52.127701, 38.0], [53.3811, 37.0], [56.791, 34.0], [57.033199, 365.0], [59.009602, 54.0], [59.012402, 694.0], [60.447701, 41.0], [63.357101, 35.0], [66.477402, 38.0], [71.012398, 320.0], [73.027901, 190.0], [78.957001, 41.0], [81.731102, 44.0], [83.012497, 41.0], [83.048698, 196.0], [83.614799, 37.0], [85.028, 60.0], [87.043602, 46.0], [89.022903, 554.0], [95.012199, 45.0], [99.0438, 380.0], [100.954697, 40.0], [101.023003, 554.0], [104.295197, 51.0], [113.023102, 215.0], [113.059196, 58.0], [113.498398, 39.0], [119.033699, 250.0], [123.043999, 152.0], [125.023399, 93.0], [141.055206, 54.0], [141.102097, 42.0], [142.708206, 48.0], [143.0336, 108.0], [161.044601, 733.0], [167.834106, 47.0], [179.055099, 363.0], [189.0914, 768.0], [263.077515, 169.0], [295.134186, 999.0], [309.065186, 56.0], [323.097687, 228.0], [468.439911, 52.0], [573.371582, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.3301 Da; putative annotation: N/A; putative formula: C29H40N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097047_n:scan:2328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322769", "EXTRACTSCAN": "1230", "SCANS": "1230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9400000000-b557f23355a33084cb79"}, "peaks": [[54.5797, 102.0], [58.2878, 99.0], [59.012402, 814.0], [71.012299, 793.0], [72.9916, 428.0], [76.059502, 110.0], [78.958099, 120.0], [89.023102, 999.0], [91.900101, 119.0], [101.023102, 466.0], [112.984703, 162.0], [113.0233, 190.0], [119.033501, 310.0], [143.034393, 197.0], [179.055405, 289.0], [180.346298, 167.0], [234.459702, 115.0], [350.906891, 139.0], [524.424622, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 129.0428 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322770", "EXTRACTSCAN": "1231", "SCANS": "1231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0190000000-e77962468929594531d5"}, "peaks": [[128.036102, 16.0], [147.003098, 102.0], [164.005905, 16.0], [174.998199, 36.0], [195.004593, 44.0], [215.011002, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 200.0321 Da; putative annotation: N/A; putative formula: C8H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322771", "EXTRACTSCAN": "1232", "SCANS": "1232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-459f09faea4f492ba2a3"}, "peaks": [[71.013802, 17.0], [85.029404, 38.0], [89.024399, 13.0], [93.034599, 25.0], [101.024399, 81.0], [111.045197, 414.0], [113.024399, 15.0], [127.040001, 12.0], [131.035004, 45.0], [155.035095, 152.0], [161.045593, 14.0], [163.061203, 999.0], [202.078796, 106.0], [207.051102, 52.0], [261.003998, 18.0], [275.113708, 22.0], [319.103485, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 134.037 Da; putative annotation: 3-Methoxybenzoic acid; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322772", "EXTRACTSCAN": "1233", "SCANS": "1233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-06ee629ca8bdc9fef9e0"}, "peaks": [[93.034401, 15.0], [95.050003, 11.0], [105.034302, 30.0], [108.0214, 17.0], [109.029297, 36.0], [121.029198, 15.0], [122.037102, 44.0], [123.044899, 413.0], [133.029297, 60.0], [139.039795, 27.0], [149.0242, 47.0], [150.031998, 263.0], [151.039795, 999.0], [151.046204, 19.0], [151.049301, 14.0], [255.066299, 20.0], [303.087402, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 116.0478 Da; putative annotation: 2,3-Dihydroxy-2-methylbutanoic acid; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F3:scan:85", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322773", "EXTRACTSCAN": "1234", "SCANS": "1234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9700000000-bff9ac3de12cf107df3d"}, "peaks": [[52.1651, 51.0], [52.174599, 49.0], [59.013302, 992.0], [63.341499, 48.0], [68.995102, 81.0], [70.809097, 48.0], [71.013397, 617.0], [73.028999, 79.0], [75.6959, 48.0], [85.029297, 64.0], [87.008499, 59.0], [89.0242, 999.0], [95.623199, 70.0], [100.004097, 104.0], [100.556099, 62.0], [101.024399, 507.0], [112.985703, 139.0], [113.024498, 321.0], [113.359802, 57.0], [115.040298, 370.0], [118.050903, 79.0], [119.035202, 249.0], [119.050102, 72.0], [123.081802, 91.0], [129.336807, 54.0], [151.041199, 70.0], [163.040497, 67.0], [171.119003, 61.0], [171.354294, 61.0], [179.056305, 127.0], [189.128906, 105.0], [262.854095, 72.0], [341.110413, 98.0], [457.173615, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ()-Naringenin - 40.0 eV (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_56_Col_FR_6h_5ul_ddms2:scan:4454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322774", "EXTRACTSCAN": "1235", "SCANS": "1235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-4940000000-4d31c183784d59f0ef0b"}, "peaks": [[51.368599, 42.0], [53.3815, 32.0], [55.840099, 33.0], [56.434898, 37.0], [57.2225, 40.0], [63.0229, 146.0], [64.636597, 40.0], [65.002098, 189.0], [70.125099, 40.0], [76.733597, 42.0], [83.012703, 86.0], [86.692703, 44.0], [92.395103, 38.0], [93.033302, 161.0], [97.005798, 37.0], [103.624001, 35.0], [107.012604, 186.0], [115.002296, 56.0], [119.048897, 734.0], [121.028297, 67.0], [125.899696, 39.0], [149.023193, 80.0], [149.050003, 40.0], [151.002396, 554.0], [164.0466, 49.0], [165.018204, 48.0], [177.018204, 106.0], [183.011307, 121.0], [221.671204, 46.0], [223.059998, 55.0], [271.060394, 999.0], [310.123108, 41.0], [311.040009, 66.0], [339.199005, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 264.1113 Da; putative annotation: N/A; putative formula: C13H16N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322775", "EXTRACTSCAN": "1236", "SCANS": "1236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-8565f855d40b000e2b5c"}, "peaks": [[59.0135, 32.0], [65.061798, 10.0], [71.013603, 33.0], [72.992996, 63.0], [72.996201, 11.0], [75.0084, 23.0], [77.170998, 11.0], [85.029503, 157.0], [87.008797, 13.0], [89.0242, 20.0], [90.544502, 10.0], [92.059998, 15.0], [92.065102, 21.0], [94.616898, 11.0], [95.013702, 59.0], [103.0037, 40.0], [113.016296, 31.0], [113.024399, 999.0], [113.0326, 25.0], [115.003502, 15.0], [121.7397, 13.0], [127.051598, 17.0], [131.034607, 30.0], [133.014496, 25.0], [145.061905, 287.0], [160.664902, 13.0], [167.897797, 12.0], [175.024597, 259.0], [193.035095, 65.0], [244.659103, 12.0], [263.058899, 13.0], [263.104797, 205.0], [337.058289, 12.0], [439.128387, 30.0], [439.18219, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 84.9774 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_30:scan:6456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322776", "EXTRACTSCAN": "1237", "SCANS": "1237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2910000000-05654907704302756911"}, "peaks": [[58.174099, 21.0], [61.987202, 35.0], [66.030998, 21.0], [69.788696, 17.0], [70.395699, 17.0], [75.007698, 109.0], [85.805496, 22.0], [87.007599, 28.0], [99.007698, 29.0], [129.018494, 141.0], [159.029007, 34.0], [176.971207, 26.0], [177.039001, 41.0], [195.050201, 999.0], [195.070908, 35.0], [196.053696, 22.0], [216.921494, 70.0], [234.931503, 81.0], [280.02771, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 62.9962 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322777", "EXTRACTSCAN": "1238", "SCANS": "1238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-0906000000-87e75c4aa4216e910d6b"}, "peaks": [[61.602798, 39.0], [65.884903, 45.0], [84.310501, 41.0], [100.145699, 43.0], [107.284401, 46.0], [117.026001, 49.0], [129.065598, 41.0], [134.016098, 43.0], [135.044205, 61.0], [173.044693, 612.0], [179.034195, 517.0], [191.055603, 200.0], [212.114304, 40.0], [265.529785, 42.0], [276.381195, 41.0], [352.040497, 48.0], [353.088287, 999.0], [367.859192, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 59.9653 Da; putative annotation: N/A; putative formula: COS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S3_W1:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322778", "EXTRACTSCAN": "1239", "SCANS": "1239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-3900000000-5a97a8dc93d96f8d7a6f"}, "peaks": [[61.9893, 999.0], [122.061897, 771.0], [123.0355, 422.0], [124.040604, 283.0], [150.055099, 699.0], [168.068405, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 79.942 Da; putative annotation: N/A; putative formula: H2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.964000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M4-0803-NEG:scan:8642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322779", "EXTRACTSCAN": "1240", "SCANS": "1240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9333000000-a8ab5360e7d70a2a039e"}, "peaks": [[78.959198, 327.0], [96.6744, 13.0], [96.969902, 999.0], [138.980804, 64.0], [143.035797, 12.0], [150.980606, 87.0], [158.926407, 213.0], [162.980804, 13.0], [168.991501, 45.0], [176.937393, 145.0], [180.991501, 12.0], [204.993195, 17.0], [223.002502, 81.0], [241.013, 395.0], [248.960297, 13.0], [259.027313, 34.0], [320.980194, 56.0], [338.990601, 487.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 40:4 (delta mass: 82.0159 Da; putative annotation: N/A; putative formula: C3H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.597000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_59.48:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322780", "EXTRACTSCAN": "1241", "SCANS": "1241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000000009-6ff5b433f686a72913bd"}, "peaks": [[128.0103, 11.0], [241.011002, 20.0], [283.2659, 39.0], [331.264099, 35.0], [419.255493, 25.0], [581.291809, 13.0], [581.311829, 19.0], [889.563293, 25.0], [913.575012, 999.0], [995.553894, 77.0], [995.657104, 10.0], [995.692871, 11.0], [995.742371, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_D3:scan:86", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322781", "EXTRACTSCAN": "1242", "SCANS": "1242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zi9-9821000000-292d55a23815996085b1"}, "peaks": [[52.800999, 47.0], [53.069901, 47.0], [55.321602, 51.0], [59.013199, 798.0], [59.754299, 57.0], [63.815399, 55.0], [66.775002, 55.0], [71.013298, 581.0], [72.992798, 96.0], [73.029099, 133.0], [75.008598, 158.0], [82.588303, 70.0], [87.008797, 110.0], [89.0242, 999.0], [90.027702, 68.0], [95.976997, 71.0], [96.969597, 57.0], [99.008499, 75.0], [101.0243, 601.0], [102.478798, 64.0], [112.985497, 60.0], [113.024399, 405.0], [119.0354, 271.0], [129.714493, 60.0], [131.072998, 66.0], [141.056305, 69.0], [141.093002, 86.0], [143.034805, 119.0], [161.0466, 188.0], [161.082901, 199.0], [162.085693, 95.0], [175.097794, 435.0], [176.101807, 203.0], [179.056595, 389.0], [203.092499, 350.0], [204.095901, 404.0], [221.0681, 183.0], [230.090698, 67.0], [315.62381, 72.0], [317.509399, 67.0], [341.109711, 234.0], [341.146912, 63.0], [363.482208, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 108.0214 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322782", "EXTRACTSCAN": "1243", "SCANS": "1243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-6931000000-617878f9e19f38bfc825"}, "peaks": [[52.624599, 82.0], [59.012798, 730.0], [71.012901, 466.0], [73.938004, 75.0], [74.023903, 91.0], [79.311203, 76.0], [89.023399, 732.0], [93.068703, 78.0], [101.023499, 607.0], [101.719803, 97.0], [113.0233, 279.0], [114.055099, 130.0], [115.002602, 105.0], [119.033501, 340.0], [125.023598, 999.0], [127.049896, 218.0], [128.034302, 341.0], [133.407303, 79.0], [156.529999, 85.0], [221.065796, 407.0], [238.082199, 109.0], [245.113403, 200.0], [264.097198, 109.0], [277.119904, 99.0], [286.186188, 173.0], [287.146698, 100.0], [302.121613, 106.0], [306.223511, 105.0], [316.006897, 90.0], [358.21109, 137.0], [359.211304, 116.0], [413.865997, 107.0], [449.204803, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Deoxy-.alpha.-L-mannopyranosyl-(1->4)-.beta.-D-glucopyranosyl-(1->6)-1-O-((3.beta.,5.Xi.,9.Xi.,18.Xi.)-3-((2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.alpha.-L-arabinopyranosyl)oxy)-23-hydroxy-28-oxoolean-12-en-28-yl)-.beta.-D-glucopyranose (delta mass: 45.983 Da; putative annotation: N/A; putative formula: C4H-2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1265.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8321:scan:324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322783", "EXTRACTSCAN": "1244", "SCANS": "1244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090200100-d0cb91e46b2439a7809e"}, "peaks": [[161.044495, 44.0], [247.081894, 55.0], [325.108185, 13.0], [367.123199, 32.0], [409.135193, 13.0], [469.156006, 365.0], [470.15921, 21.0], [749.450012, 151.0], [750.449829, 19.0], [1219.610474, 999.0], [1220.619263, 212.0], [1221.619873, 11.0], [1265.616577, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 158.019 Da; putative annotation: N/A; putative formula: C10H6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-1-E028_IR002_126:scan:4316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322784", "EXTRACTSCAN": "1245", "SCANS": "1245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-f0388a1656addc8bd273"}, "peaks": [[59.012299, 32.0], [71.012199, 18.0], [75.007103, 184.0], [89.022797, 59.0], [117.0177, 20.0], [135.028503, 999.0], [293.049011, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU057151 Chloralose (delta mass: 307.9623 Da; putative annotation: N/A; putative formula: C4N6O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "614.917000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2026_neg:scan:4950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322785", "EXTRACTSCAN": "1246", "SCANS": "1246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4901000000-c6012c38cc925f949ebb"}, "peaks": [[59.013302, 187.0], [71.013496, 627.0], [73.029198, 225.0], [83.013603, 34.0], [85.029297, 162.0], [87.008598, 31.0], [89.0243, 65.0], [95.013802, 26.0], [97.029503, 27.0], [99.008698, 112.0], [101.0243, 642.0], [113.024399, 453.0], [116.906998, 304.0], [125.0242, 40.0], [143.034897, 98.0], [159.0298, 171.0], [161.045395, 999.0], [189.040298, 194.0], [217.123901, 13.0], [219.138794, 12.0], [225.016602, 19.0], [261.112915, 23.0], [261.149414, 21.0], [263.128906, 34.0], [263.165894, 18.0], [303.123688, 13.0], [305.103607, 22.0], [305.139587, 57.0], [305.159485, 13.0], [306.954803, 212.0], [307.118286, 78.0], [307.154999, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 81.9964 Da; putative annotation: N/A; putative formula: C4H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:21656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322786", "EXTRACTSCAN": "1247", "SCANS": "1247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-a556560425dd1bcccb5f"}, "peaks": [[59.014, 55.0], [152.996506, 12.0], [183.012802, 28.0], [197.028702, 13.0], [325.185211, 999.0], [339.201294, 24.0], [407.189301, 11.0], [407.22229, 17.0], [407.280487, 20.0], [407.31601, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 224.1044 Da; putative annotation: N/A; putative formula: C12H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322787", "EXTRACTSCAN": "1248", "SCANS": "1248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9750000000-064de59c8489d890286f"}, "peaks": [[53.031502, 53.0], [53.800598, 64.0], [58.958199, 64.0], [59.013, 620.0], [71.0131, 469.0], [73.911201, 67.0], [89.024002, 770.0], [101.0242, 307.0], [105.143303, 66.0], [110.366997, 65.0], [113.0243, 154.0], [119.034897, 188.0], [120.3302, 67.0], [124.052803, 63.0], [135.117706, 84.0], [154.758698, 73.0], [161.096802, 79.0], [179.107605, 506.0], [180.110992, 109.0], [189.019302, 92.0], [223.097595, 999.0], [230.4048, 65.0], [243.123398, 105.0], [279.809601, 66.0], [349.139099, 78.0], [358.056885, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 462.0667 Da; putative annotation: N/A; putative formula: C19H18N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322788", "EXTRACTSCAN": "1249", "SCANS": "1249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9400200000-63858335fa456d2e65d4"}, "peaks": [[59.012501, 189.0], [71.012497, 182.0], [79.9561, 10.0], [85.027901, 31.0], [87.007401, 18.0], [88.986702, 23.0], [89.023102, 307.0], [90.026497, 13.0], [92.926697, 19.0], [94.923798, 16.0], [95.012901, 13.0], [96.958801, 999.0], [98.954597, 16.0], [101.023201, 117.0], [113.023201, 103.0], [118.940903, 195.0], [119.033798, 83.0], [131.033798, 14.0], [143.033905, 24.0], [149.044296, 11.0], [161.044403, 18.0], [178.949402, 72.0], [178.962708, 177.0], [179.055603, 61.0], [190.962402, 29.0], [238.891907, 18.0], [238.985703, 14.0], [341.109314, 131.0], [342.11319, 11.0], [461.059296, 444.0], [462.063293, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of inosine CollisionEnergy:102040 (delta mass: 290.0638 Da; putative annotation: N/A; putative formula: C11H14O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:7202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322789", "EXTRACTSCAN": "1250", "SCANS": "1250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0890030000-74f83dbae953382a056e"}, "peaks": [[42.445599, 11.0], [42.9543, 11.0], [61.905602, 14.0], [62.974602, 12.0], [75.432503, 11.0], [97.258102, 11.0], [114.107903, 12.0], [131.980194, 10.0], [135.031494, 893.0], [135.068802, 13.0], [162.055496, 13.0], [189.028397, 10.0], [206.044601, 17.0], [267.002411, 14.0], [267.073914, 999.0], [268.080505, 10.0], [279.35379, 12.0], [425.089905, 29.0], [556.329773, 28.0], [556.999878, 11.0], [557.135803, 304.0], [557.341309, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CATECHIN (delta mass: 131.0441 Da; putative annotation: N/A; putative formula: C2H5N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096890_n:scan:467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322790", "EXTRACTSCAN": "1251", "SCANS": "1251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0390000000-b15e900c781db415281c"}, "peaks": [[62.615898, 12.0], [70.982101, 13.0], [106.623901, 15.0], [109.028, 69.0], [123.043503, 42.0], [125.023102, 111.0], [130.441696, 14.0], [137.023102, 103.0], [149.022797, 23.0], [151.038803, 39.0], [154.702896, 16.0], [165.018204, 69.0], [175.041199, 16.0], [179.034103, 54.0], [187.039902, 16.0], [188.046402, 16.0], [189.0177, 18.0], [203.070801, 94.0], [205.050201, 66.0], [221.081696, 21.0], [245.081604, 218.0], [289.071991, 999.0], [310.610901, 15.0], [374.03949, 24.0], [395.128998, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 45.7797 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.942000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322791", "EXTRACTSCAN": "1252", "SCANS": "1252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umr-7910010000-bab319f8a7ccd640a1a5"}, "peaks": [[59.013802, 452.0], [69.0308, 13.0], [71.013901, 387.0], [71.4841, 12.0], [73.029602, 50.0], [75.008698, 13.0], [79.4534, 11.0], [79.483398, 12.0], [80.678596, 11.0], [82.809601, 12.0], [84.153503, 11.0], [84.510201, 11.0], [85.029602, 23.0], [87.008904, 158.0], [89.024597, 930.0], [89.068398, 16.0], [89.286697, 13.0], [95.014, 27.0], [101.024498, 444.0], [112.985703, 59.0], [113.024597, 245.0], [119.035103, 190.0], [125.024696, 43.0], [131.035202, 60.0], [132.888306, 11.0], [141.019394, 14.0], [143.035294, 151.0], [144.285095, 12.0], [149.045898, 53.0], [161.045898, 207.0], [168.956207, 13.0], [179.056503, 999.0], [179.181702, 13.0], [188.386505, 12.0], [191.525894, 12.0], [215.951996, 12.0], [216.6642, 12.0], [221.067001, 454.0], [221.142593, 12.0], [263.077393, 16.0], [281.087799, 43.0], [323.099396, 56.0], [341.108795, 60.0], [347.857391, 11.0], [392.945496, 12.0], [467.962402, 15.0], [503.162415, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-tryptophan (delta mass: 242.0894 Da; putative annotation: N/A; putative formula: C12H19OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0111_1:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322792", "EXTRACTSCAN": "1253", "SCANS": "1253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1090000000-bd518ee8f8f7ba6fbb15"}, "peaks": [[58.0285, 10.0], [61.274101, 12.0], [70.028503, 24.0], [74.023499, 123.0], [98.023499, 15.0], [116.034103, 72.0], [116.0494, 22.0], [201.1026, 25.0], [203.081894, 261.0], [204.065506, 14.0], [245.092804, 999.0], [246.096603, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl (4aR,4bR,10aR,12aS)-6,10-dihydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate (delta mass: 534.237 Da; putative annotation: N/A; putative formula: C23H34N8O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1021.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E10_RE10_01_8496:scan:475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322793", "EXTRACTSCAN": "1254", "SCANS": "1254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0001900000-9a6e615490fb0248df8f"}, "peaks": [[223.061005, 11.0], [245.117599, 18.0], [311.129913, 11.0], [323.166412, 31.0], [339.161804, 27.0], [341.176514, 72.0], [367.156403, 113.0], [368.159607, 11.0], [385.167206, 10.0], [393.171204, 12.0], [399.181702, 14.0], [411.146698, 116.0], [412.148987, 15.0], [417.192291, 13.0], [425.1987, 13.0], [443.173492, 118.0], [444.176514, 12.0], [455.172211, 143.0], [456.176086, 18.0], [459.202698, 17.0], [469.187714, 26.0], [487.1987, 999.0], [488.202515, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 261.0757 Da; putative annotation: N/A; putative formula: C13H15N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M2-0803-NEG:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322794", "EXTRACTSCAN": "1255", "SCANS": "1255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0090000000-63e3493259df2cf336a2"}, "peaks": [[78.962799, 16.0], [96.973, 197.0], [138.983597, 42.0], [168.997192, 25.0], [199.007797, 94.0], [200.010498, 60.0], [259.031189, 999.0], [260.035187, 848.0], [260.922485, 18.0], [520.065918, 97.0], [520.089172, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 261.0383 Da; putative annotation: N/A; putative formula: C11H7N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:1562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322795", "EXTRACTSCAN": "1256", "SCANS": "1256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0090000000-c27fc99da2a34087c1de"}, "peaks": [[96.970497, 203.0], [138.979202, 17.0], [168.992996, 40.0], [170.001297, 30.0], [199.000397, 48.0], [200.0056, 52.0], [224.004807, 19.0], [241.0224, 13.0], [259.027008, 892.0], [260.030701, 999.0], [520.061279, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 232.014 Da; putative annotation: N/A; putative formula: C8H9O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322796", "EXTRACTSCAN": "1257", "SCANS": "1257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-1090000000-0dde326dceac3516e7d3"}, "peaks": [[78.957901, 62.0], [96.968803, 257.0], [138.978607, 41.0], [168.990097, 61.0], [199.003403, 99.0], [220.987198, 104.0], [231.026093, 525.0], [259.02121, 999.0], [273.038605, 416.0], [338.983398, 43.0], [491.048096, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE10 (delta mass: 389.4259 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.535000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:10954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322797", "EXTRACTSCAN": "1258", "SCANS": "1258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3948000000-7df3035627e624c04be6"}, "peaks": [[57.700401, 10.0], [59.012501, 74.0], [71.012802, 151.0], [87.007896, 28.0], [89.023399, 445.0], [89.2118, 11.0], [90.027, 40.0], [92.219704, 36.0], [94.9617, 12.0], [98.743301, 15.0], [101.023598, 173.0], [102.0271, 38.0], [113.023697, 114.0], [114.026901, 22.0], [119.034203, 313.0], [120.037498, 66.0], [122.000397, 14.0], [131.034103, 34.0], [140.010895, 58.0], [143.034195, 91.0], [144.037399, 18.0], [149.044296, 50.0], [161.044403, 117.0], [162.047607, 37.0], [172.154602, 13.0], [179.054901, 581.0], [179.070908, 19.0], [180.058304, 190.0], [196.036804, 26.0], [253.215897, 266.0], [255.231598, 441.0], [267.230988, 25.0], [269.246887, 53.0], [281.245605, 23.0], [295.26239, 114.0], [297.27771, 64.0], [341.106598, 999.0], [342.109985, 907.0], [387.111908, 22.0], [388.116486, 12.0], [498.172791, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 168.115 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:9759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322798", "EXTRACTSCAN": "1259", "SCANS": "1259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9400000000-b14cb7fbae44cb939796"}, "peaks": [[50.643799, 43.0], [50.980499, 44.0], [51.7192, 40.0], [53.989899, 39.0], [54.403099, 42.0], [56.8176, 47.0], [58.667999, 44.0], [59.013, 744.0], [61.995201, 43.0], [66.0774, 45.0], [71.0131, 600.0], [71.112701, 47.0], [72.507401, 45.0], [73.0289, 81.0], [77.066101, 49.0], [77.994904, 51.0], [81.908798, 48.0], [85.0289, 120.0], [89.023903, 999.0], [90.027397, 52.0], [91.914101, 74.0], [95.830299, 58.0], [101.024101, 358.0], [106.462997, 56.0], [111.045097, 68.0], [112.985397, 67.0], [113.0243, 232.0], [113.107803, 54.0], [119.034798, 372.0], [125.7565, 48.0], [155.035004, 126.0], [161.316803, 55.0], [165.645599, 58.0], [167.107895, 200.0], [170.986404, 52.0], [324.441711, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 182.0577 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:6521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322799", "EXTRACTSCAN": "1260", "SCANS": "1260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-42073cbd8908a5923e9f"}, "peaks": [[52.718399, 66.0], [53.875198, 73.0], [56.209999, 85.0], [56.242802, 78.0], [56.345501, 75.0], [56.375, 78.0], [56.754002, 68.0], [57.990002, 73.0], [58.740799, 71.0], [59.0131, 690.0], [59.460899, 87.0], [60.944, 75.0], [61.520599, 78.0], [70.051804, 88.0], [71.0131, 550.0], [80.7724, 95.0], [85.0289, 87.0], [89.023903, 999.0], [91.9123, 96.0], [91.914703, 138.0], [98.859596, 101.0], [101.024002, 266.0], [113.0242, 253.0], [119.034798, 434.0], [122.577904, 84.0], [127.329498, 86.0], [143.034698, 136.0], [151.298996, 82.0], [179.056198, 386.0], [192.5401, 87.0], [219.384796, 91.0], [245.631393, 89.0], [276.456207, 100.0], [310.674194, 107.0], [332.987213, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 254.0996 Da; putative annotation: N/A; putative formula: C6H20N6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B12_106:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322800", "EXTRACTSCAN": "1261", "SCANS": "1261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9400000000-b254caaa2b5b934dd978"}, "peaks": [[52.5937, 17.0], [59.0131, 713.0], [68.600601, 17.0], [71.013199, 477.0], [72.992302, 21.0], [85.029099, 51.0], [89.018501, 47.0], [89.024101, 999.0], [89.028397, 12.0], [95.013397, 25.0], [100.548599, 22.0], [101.0243, 240.0], [113.024399, 214.0], [119.034897, 247.0], [131.035202, 44.0], [143.034897, 77.0], [149.045593, 29.0], [161.045105, 67.0], [179.055801, 317.0], [189.559296, 23.0], [253.0923, 154.0], [327.420502, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 260.0471 Da; putative annotation: N/A; putative formula: C17H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322801", "EXTRACTSCAN": "1262", "SCANS": "1262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900100000-e002da0baa0e75654253"}, "peaks": [[54.239399, 24.0], [59.013, 93.0], [71.013199, 124.0], [71.3731, 27.0], [73.028603, 34.0], [87.639603, 31.0], [87.822403, 24.0], [89.023804, 85.0], [90.545502, 26.0], [101.023903, 52.0], [116.035004, 37.0], [117.889801, 26.0], [120.261299, 27.0], [122.751404, 30.0], [142.621094, 27.0], [170.727997, 36.0], [181.071701, 999.0], [183.076401, 24.0], [186.185699, 31.0], [219.028, 38.0], [239.0327, 44.0], [401.106415, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-monophosphate CollisionEnergy:102040 (delta mass: 146.9927 Da; putative annotation: N/A; putative formula: C3H5N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:1015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322802", "EXTRACTSCAN": "1263", "SCANS": "1263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-8219000000-bc55c24cf6c8d56da3db"}, "peaks": [[78.957497, 549.0], [78.969101, 13.0], [96.967903, 398.0], [111.018204, 43.0], [124.005699, 64.0], [138.9785, 42.0], [150.9785, 41.0], [166.016205, 14.0], [192.988693, 26.0], [210.999298, 109.0], [280.020508, 61.0], [323.026306, 999.0], [324.0289, 20.0], [470.022095, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid - 40.0 eV (delta mass: 142.0634 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B5_Apple_Apple1:scan:1652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322803", "EXTRACTSCAN": "1264", "SCANS": "1264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0901000000-f9699453556c9029b510"}, "peaks": [[57.033798, 24.0], [59.013, 16.0], [97.065598, 106.0], [111.0812, 11.0], [123.081902, 30.0], [125.096901, 941.0], [125.104797, 15.0], [143.107605, 13.0], [159.065399, 11.0], [159.101898, 24.0], [169.087097, 23.0], [173.081604, 12.0], [187.097397, 999.0], [329.160187, 215.0], [329.193909, 20.0], [329.233612, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R)-7-hydroxy-8-(2-hydroxyethyl)-5-methoxy-2-methyl-2,3-dihydrochromen-4-one (delta mass: 252.0972 Da; putative annotation: N/A; putative formula: C17H16S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C12_GC12_01_3039:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322804", "EXTRACTSCAN": "1265", "SCANS": "1265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-f51f47c85187b8b4bfb1"}, "peaks": [[123.044296, 12.0], [139.119293, 14.0], [191.029099, 28.0], [206.055801, 32.0], [209.050095, 16.0], [221.080597, 42.0], [233.076401, 44.0], [251.091904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 468.2042 Da; putative annotation: N/A; putative formula: C20H38O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "913.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3063:scan:570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322805", "EXTRACTSCAN": "1266", "SCANS": "1266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0290400000-0989d144a2702d56e055"}, "peaks": [[146.019501, 15.0], [151.072601, 28.0], [165.092407, 22.0], [166.099701, 16.0], [181.086304, 55.0], [195.065201, 136.0], [208.851807, 19.0], [209.080597, 999.0], [209.311096, 11.0], [211.503494, 11.0], [219.130493, 12.0], [231.089294, 32.0], [263.12381, 45.0], [445.218109, 450.0], [446.223602, 32.0], [446.256012, 19.0], [467.207092, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 162.0669 Da; putative annotation: N/A; putative formula: C4H11N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:3908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322806", "EXTRACTSCAN": "1267", "SCANS": "1267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3490000000-be0e184639b34c627801"}, "peaks": [[57.033501, 18.0], [59.012798, 16.0], [85.028397, 329.0], [129.018295, 43.0], [133.013199, 27.0], [147.0289, 29.0], [163.039093, 36.0], [173.008301, 11.0], [179.033997, 12.0], [191.018906, 321.0], [209.029495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 67.9532 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_D7:scan:70", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322807", "EXTRACTSCAN": "1268", "SCANS": "1268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9630000000-4cff37fb4bf4f61916ce"}, "peaks": [[52.9688, 76.0], [57.777401, 83.0], [59.013199, 349.0], [67.503502, 80.0], [67.962303, 90.0], [71.013298, 481.0], [87.008499, 999.0], [89.0242, 610.0], [96.960098, 294.0], [96.969498, 219.0], [101.024498, 279.0], [111.009399, 91.0], [113.0243, 193.0], [115.003197, 116.0], [119.035004, 182.0], [119.281601, 85.0], [127.001198, 129.0], [133.014603, 305.0], [139.001205, 221.0], [152.203201, 78.0], [161.045593, 96.0], [166.975098, 100.0], [177.040298, 150.0], [179.056702, 191.0], [228.975494, 728.0], [229.032593, 201.0], [246.978699, 89.0], [293.13681, 102.0], [341.109009, 229.0], [400.651794, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 156.0511 Da; putative annotation: N/A; putative formula: C2H4N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:5504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322808", "EXTRACTSCAN": "1269", "SCANS": "1269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-cec6bb394cca5f26906e"}, "peaks": [[135.044601, 221.0], [161.024094, 28.0], [173.534607, 20.0], [179.034698, 999.0], [180.037903, 40.0], [289.072113, 15.0], [291.087585, 12.0], [292.120209, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 79.9501 Da; putative annotation: N/A; putative formula: H3O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:2273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322809", "EXTRACTSCAN": "1270", "SCANS": "1270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1930000000-1db67adf3d3b4bdb7510"}, "peaks": [[59.012299, 28.0], [78.917099, 13.0], [78.957497, 48.0], [79.955704, 22.0], [96.958397, 112.0], [96.967796, 282.0], [108.018898, 11.0], [112.983704, 15.0], [123.043297, 29.0], [123.053902, 10.0], [129.934097, 14.0], [130.941895, 100.0], [133.013702, 16.0], [145.965393, 68.0], [147.944397, 32.0], [151.024307, 999.0], [151.0383, 683.0], [152.027603, 23.0], [152.042007, 17.0], [154.971802, 16.0], [165.955093, 79.0], [169.048798, 325.0], [170.052002, 13.0], [188.984406, 47.0], [189.9552, 79.0], [204.981293, 31.0], [207.965805, 145.0], [248.854599, 21.0], [249.006104, 751.0], [249.054306, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 28.0399 Da; putative annotation: N/A; putative formula: CH4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060116:scan:2302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322810", "EXTRACTSCAN": "1271", "SCANS": "1271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-41a22c6c48760afff9c4"}, "peaks": [[58.4412, 12.0], [131.470001, 14.0], [131.482101, 31.0], [131.486603, 22.0], [131.494293, 25.0], [131.500504, 11.0], [131.508499, 10.0], [134.037201, 85.0], [135.044998, 206.0], [161.0242, 163.0], [162.027206, 15.0], [163.076202, 14.0], [178.026993, 43.0], [179.034805, 999.0], [180.038101, 90.0], [207.066193, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 184.1096 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060124:scan:1498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322811", "EXTRACTSCAN": "1272", "SCANS": "1272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01s6-0900000000-1cea8eadab0e0360e3c6"}, "peaks": [[85.029503, 96.0], [86.350502, 11.0], [95.013802, 48.0], [98.918098, 11.0], [100.759102, 11.0], [103.003502, 21.0], [106.577797, 11.0], [113.024399, 884.0], [114.027702, 45.0], [125.096901, 16.0], [131.035095, 38.0], [131.426102, 13.0], [131.443405, 15.0], [131.466202, 33.0], [131.473495, 32.0], [131.480896, 17.0], [131.485397, 21.0], [131.490295, 42.0], [131.497696, 13.0], [131.515793, 18.0], [131.526596, 13.0], [131.552994, 14.0], [133.955704, 11.0], [139.343597, 12.0], [157.014206, 35.0], [157.508102, 11.0], [165.949203, 11.0], [167.107407, 29.0], [171.878998, 12.0], [172.844894, 11.0], [175.024597, 859.0], [176.027893, 80.0], [178.5858, 11.0], [183.102493, 218.0], [184.105804, 322.0], [184.931595, 12.0], [185.118103, 929.0], [193.035095, 999.0], [205.787796, 11.0], [211.570801, 13.0], [229.978195, 11.0], [248.952698, 11.0], [264.13739, 11.0], [271.803497, 11.0], [280.154114, 19.0], [303.031403, 11.0], [318.485992, 11.0], [326.31131, 12.0], [343.141815, 45.0], [343.175995, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 164.0834 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060138:scan:1751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322812", "EXTRACTSCAN": "1273", "SCANS": "1273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-9cb87509bd83183c2614"}, "peaks": [[85.029404, 116.0], [95.013802, 95.0], [99.008598, 11.0], [103.0037, 24.0], [113.0243, 999.0], [117.019203, 10.0], [129.019302, 13.0], [131.429794, 11.0], [131.447296, 23.0], [131.459396, 17.0], [131.4664, 15.0], [131.480194, 36.0], [131.485794, 17.0], [131.500504, 11.0], [131.511398, 12.0], [157.014008, 18.0], [163.076096, 13.0], [175.024506, 623.0], [193.0354, 17.0], [321.09729, 84.0], [321.180389, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 152.0835 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060143:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322813", "EXTRACTSCAN": "1274", "SCANS": "1274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-ddb9c394385a3821f390"}, "peaks": [[85.029404, 105.0], [88.194, 14.0], [92.239899, 16.0], [92.7052, 15.0], [94.386902, 15.0], [95.013802, 88.0], [95.095001, 17.0], [97.928596, 17.0], [103.003304, 30.0], [106.163101, 15.0], [108.010696, 17.0], [113.0243, 999.0], [125.766403, 19.0], [130.222595, 15.0], [131.039398, 20.0], [131.044205, 19.0], [131.442993, 33.0], [131.461594, 29.0], [131.470596, 54.0], [131.480499, 83.0], [131.487198, 32.0], [131.494904, 65.0], [131.504395, 58.0], [131.521698, 33.0], [131.569702, 17.0], [136.110306, 16.0], [148.520599, 18.0], [152.288498, 19.0], [153.668106, 16.0], [157.471893, 17.0], [167.341293, 15.0], [171.303299, 17.0], [175.024506, 603.0], [175.1642, 17.0], [197.086899, 18.0], [197.300507, 18.0], [200.1138, 17.0], [202.335205, 17.0], [250.808701, 17.0], [276.557892, 19.0], [309.097504, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Aspartic acid - 40.0 eV (delta mass: 43.0098 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:3209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322814", "EXTRACTSCAN": "1275", "SCANS": "1275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9500000000-43d683272d818f4716bb"}, "peaks": [[59.013302, 21.0], [59.013599, 21.0], [69.033997, 16.0], [69.034302, 23.0], [69.034599, 20.0], [71.012604, 22.0], [71.012901, 76.0], [71.013199, 157.0], [71.013496, 243.0], [71.013802, 244.0], [71.014099, 157.0], [71.014297, 75.0], [71.014603, 20.0], [72.008499, 23.0], [72.008797, 35.0], [72.009102, 32.0], [72.009399, 20.0], [88.038002, 14.0], [88.038399, 20.0], [88.038803, 37.0], [88.0392, 123.0], [88.039597, 392.0], [88.040001, 714.0], [88.040398, 999.0], [88.040703, 855.0], [88.0411, 518.0], [88.041496, 206.0], [88.041901, 55.0], [88.042297, 18.0], [88.042702, 15.0], [114.018402, 14.0], [114.018997, 27.0], [114.0196, 39.0], [114.020203, 34.0], [114.020798, 20.0], [115.001999, 30.0], [115.002602, 71.0], [115.003197, 116.0], [115.003799, 130.0], [115.004402, 89.0], [115.004997, 47.0], [132.027405, 33.0], [132.028107, 114.0], [132.028793, 331.0], [132.029602, 562.0], [132.030304, 717.0], [132.031006, 549.0], [132.031693, 319.0], [132.032394, 103.0], [132.033203, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-tryptophan CollisionEnergy:102040 (delta mass: 82.0027 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_H:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322815", "EXTRACTSCAN": "1276", "SCANS": "1276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr2-1190000000-1bc6ebba88349b4ff5e3"}, "peaks": [[58.0284, 33.0], [70.028297, 77.0], [72.043999, 23.0], [74.0233, 305.0], [98.0233, 48.0], [116.033997, 269.0], [116.048798, 51.0], [129.057404, 42.0], [130.064804, 14.0], [142.065094, 14.0], [159.091507, 14.0], [161.047195, 23.0], [186.055695, 12.0], [201.102905, 77.0], [203.082108, 650.0], [204.085693, 29.0], [223.085602, 21.0], [245.093094, 999.0], [246.096298, 55.0], [249.064194, 28.0], [267.075409, 389.0], [268.079498, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ascochlorin (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:4695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322816", "EXTRACTSCAN": "1277", "SCANS": "1277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0010900000-476dc06ac30dcdc6e05d"}, "peaks": [[209.000504, 54.0], [210.008804, 13.0], [228.079102, 17.0], [264.055786, 77.0], [403.168091, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 486.1752 Da; putative annotation: N/A; putative formula: C16H34N6O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12b:scan:5307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322817", "EXTRACTSCAN": "1278", "SCANS": "1278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2290000000-21fb660fcc0bcf3c147d"}, "peaks": [[57.033001, 14.0], [71.012001, 11.0], [85.027802, 241.0], [96.958603, 51.0], [114.018402, 12.0], [129.017899, 27.0], [133.013199, 14.0], [147.0289, 23.0], [191.018707, 240.0], [209.029404, 999.0], [323.086212, 13.0], [323.118011, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 626.127 Da; putative annotation: N/A; putative formula: C36H26N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-NEB24d:scan:6300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322818", "EXTRACTSCAN": "1279", "SCANS": "1279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2290000000-b3df76a096808344c54c"}, "peaks": [[85.027802, 248.0], [129.017807, 28.0], [133.013, 18.0], [147.028397, 21.0], [191.0186, 210.0], [209.029404, 999.0], [300.02771, 11.0], [301.035004, 11.0], [463.088409, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid (delta mass: 297.2651 Da; putative annotation: N/A; putative formula: C14H31N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.363000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A2_Hilic_neg:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322819", "EXTRACTSCAN": "1280", "SCANS": "1280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900000000-2cd5d695a35f6eb8143f"}, "peaks": [[97.065201, 77.0], [123.079803, 42.0], [125.097099, 999.0], [142.124405, 11.0], [143.107407, 33.0], [166.055405, 16.0], [169.087296, 172.0], [170.118103, 28.0], [171.104095, 19.0], [186.115097, 30.0], [187.097794, 711.0], [295.229889, 13.0], [312.249603, 12.0], [484.362793, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 164.2272 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:5444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322820", "EXTRACTSCAN": "1281", "SCANS": "1281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9340000000-d4fd0201eb20574363cc"}, "peaks": [[55.017399, 10.0], [57.0331, 78.0], [59.012299, 36.0], [71.012299, 44.0], [72.991501, 15.0], [83.012604, 12.0], [84.020203, 42.0], [85.028, 999.0], [87.007401, 12.0], [89.023003, 11.0], [92.111397, 12.0], [101.023003, 11.0], [103.002296, 22.0], [115.002899, 10.0], [119.048698, 18.0], [129.018005, 69.0], [133.013199, 30.0], [147.028793, 69.0], [163.038895, 24.0], [191.018906, 278.0], [209.008896, 12.0], [209.029694, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 276.2089 Da; putative annotation: N/A; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:12350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322821", "EXTRACTSCAN": "1282", "SCANS": "1282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8921010000-d396921b921cd0edacdd"}, "peaks": [[50.684799, 42.0], [53.987801, 45.0], [54.734001, 48.0], [59.0131, 338.0], [59.599098, 39.0], [59.608799, 52.0], [62.5695, 50.0], [63.806301, 46.0], [68.021004, 43.0], [68.431602, 50.0], [69.860397, 48.0], [70.137001, 49.0], [71.013397, 215.0], [78.547203, 57.0], [79.553101, 55.0], [81.596901, 43.0], [82.592903, 50.0], [83.753998, 50.0], [84.929497, 48.0], [87.008598, 96.0], [89.024101, 365.0], [89.790497, 52.0], [91.001198, 48.0], [91.913803, 77.0], [101.024399, 177.0], [108.571503, 59.0], [110.9758, 138.0], [112.985603, 999.0], [113.024597, 161.0], [119.035202, 203.0], [125.024399, 72.0], [137.355499, 53.0], [163.414093, 52.0], [179.056503, 100.0], [188.5168, 65.0], [275.202209, 121.0], [293.198608, 63.0], [293.211792, 335.0], [323.098785, 62.0], [336.811005, 57.0], [337.151489, 55.0], [341.109589, 170.0], [423.936615, 66.0], [538.226013, 57.0], [549.193176, 64.0], [549.236206, 65.0], [573.200012, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 122.0366 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A2:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322822", "EXTRACTSCAN": "1283", "SCANS": "1283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-8fc3f1a3ec585ac5e0f9"}, "peaks": [[51.547001, 29.0], [52.604801, 32.0], [59.0131, 159.0], [71.013298, 134.0], [89.023903, 360.0], [93.808701, 32.0], [101.024002, 57.0], [113.0243, 42.0], [113.0606, 36.0], [115.039803, 48.0], [121.029503, 999.0], [121.037804, 73.0], [123.008797, 106.0], [138.032303, 136.0], [139.039398, 57.0], [184.136398, 39.0], [186.479202, 42.0], [189.533295, 37.0], [284.094086, 40.0], [301.130188, 103.0], [301.165314, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 38.1596 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A1_blank_blank_170406035709_170527123246:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322823", "EXTRACTSCAN": "1284", "SCANS": "1284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y6-9715000000-3126d884db4dab5eb63a"}, "peaks": [[50.597401, 25.0], [59.013302, 758.0], [59.851501, 29.0], [67.4636, 27.0], [67.907799, 30.0], [71.013199, 720.0], [73.028603, 67.0], [77.5438, 31.0], [78.958603, 31.0], [85.0289, 129.0], [87.0084, 47.0], [89.0243, 999.0], [91.412903, 33.0], [97.029503, 35.0], [99.925903, 34.0], [101.024498, 546.0], [112.984901, 37.0], [113.024902, 328.0], [114.075996, 37.0], [119.035004, 209.0], [128.036102, 30.0], [143.035294, 123.0], [146.961594, 39.0], [161.046494, 307.0], [162.979095, 31.0], [174.304703, 34.0], [174.957001, 218.0], [179.055099, 375.0], [181.072403, 53.0], [199.037903, 47.0], [215.938995, 39.0], [217.029694, 75.0], [221.067093, 228.0], [313.260803, 126.0], [333.2659, 382.0], [341.110504, 508.0], [343.121887, 599.0], [344.131592, 46.0], [379.079803, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 310.1202 Da; putative annotation: N/A; putative formula: C19H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_D9:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322824", "EXTRACTSCAN": "1285", "SCANS": "1285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9321500000-18587ea9618685b0ed0a"}, "peaks": [[50.836498, 69.0], [59.0107, 69.0], [59.013199, 566.0], [67.554604, 93.0], [70.188301, 76.0], [71.013496, 456.0], [73.028999, 121.0], [89.024002, 538.0], [97.029297, 246.0], [101.0243, 224.0], [109.527901, 97.0], [113.024498, 118.0], [146.923004, 96.0], [167.117004, 96.0], [199.076202, 148.0], [213.091995, 97.0], [223.760193, 86.0], [225.092499, 249.0], [225.640793, 87.0], [309.11319, 339.0], [402.691803, 89.0], [453.803589, 104.0], [466.26181, 92.0], [470.055786, 101.0], [489.175995, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 194.0669 Da; putative annotation: N/A; putative formula: C5H6N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:2089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322825", "EXTRACTSCAN": "1286", "SCANS": "1286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1901000000-c350ff60b7a559e1232f"}, "peaks": [[57.033401, 12.0], [59.0126, 17.0], [72.991898, 16.0], [73.028297, 30.0], [78.957802, 12.0], [79.9562, 38.0], [80.963997, 93.0], [87.007698, 12.0], [87.0439, 12.0], [95.049103, 10.0], [99.044197, 13.0], [107.048798, 14.0], [111.044197, 14.0], [121.064796, 15.0], [134.036499, 17.0], [135.044098, 865.0], [135.080704, 11.0], [161.023605, 29.0], [179.034302, 999.0], [216.475296, 42.0], [216.488602, 81.0], [267.124115, 14.0], [285.149597, 11.0], [311.113708, 11.0], [329.081909, 22.0], [329.139709, 24.0], [329.176514, 17.0], [355.104004, 16.0], [373.061005, 22.0], [373.094696, 106.0], [373.133301, 33.0], [373.166504, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 59.6611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:3180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322826", "EXTRACTSCAN": "1287", "SCANS": "1287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2509000000-65f01fb0dbd7b8e00661"}, "peaks": [[59.012402, 56.0], [66.204102, 16.0], [71.012398, 51.0], [89.022903, 170.0], [101.023102, 45.0], [113.022797, 49.0], [119.0336, 91.0], [131.033707, 15.0], [143.034103, 49.0], [161.044998, 63.0], [179.055801, 291.0], [341.10849, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 38.4311 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:2628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322827", "EXTRACTSCAN": "1288", "SCANS": "1288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1119000000-17e450181c5ced8509da"}, "peaks": [[59.0116, 33.0], [59.013302, 30.0], [66.098297, 29.0], [71.011299, 12.0], [71.013298, 12.0], [89.020897, 21.0], [89.024101, 54.0], [101.024002, 17.0], [113.023903, 17.0], [119.034798, 38.0], [123.044998, 11.0], [143.034897, 24.0], [161.044693, 29.0], [179.055801, 162.0], [199.018097, 28.0], [217.029907, 173.0], [255.232803, 24.0], [341.108307, 999.0], [342.111298, 96.0], [343.112915, 95.0], [379.08139, 434.0], [379.212708, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 134.0362 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_F1-F12_NEG:scan:4105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322828", "EXTRACTSCAN": "1289", "SCANS": "1289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-2900000000-430bc37a9c08494d8c1d"}, "peaks": [[57.071701, 91.0], [57.323601, 88.0], [58.219398, 84.0], [58.379902, 104.0], [83.162804, 104.0], [89.777702, 97.0], [89.883202, 90.0], [98.313499, 96.0], [119.1623, 92.0], [119.250999, 90.0], [122.037003, 138.0], [123.045303, 501.0], [133.882507, 92.0], [151.039505, 999.0], [163.415894, 94.0], [173.524002, 838.0], [284.293793, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 193.9106 Da; putative annotation: N/A; putative formula: C3H2N2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.933000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_H1-H12_NEG:scan:351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322829", "EXTRACTSCAN": "1290", "SCANS": "1290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-7950000000-c279d30e6e96d7567d35"}, "peaks": [[72.718903, 35.0], [73.399399, 35.0], [78.958603, 999.0], [87.447998, 39.0], [89.151802, 37.0], [96.960098, 147.0], [96.969101, 528.0], [105.2043, 39.0], [110.608398, 35.0], [119.269096, 35.0], [138.045593, 31.0], [138.970901, 152.0], [138.980392, 230.0], [147.100998, 44.0], [168.931396, 34.0], [171.005798, 379.0], [173.5177, 218.0], [173.527298, 378.0], [193.450607, 34.0], [194.906097, 65.0], [198.991302, 519.0], [199.995804, 48.0], [206.345901, 39.0], [208.921402, 41.0], [241.011002, 325.0], [251.913101, 66.0], [252.993805, 43.0], [256.838898, 46.0], [258.030304, 166.0], [259.021515, 357.0], [269.8703, 202.0], [307.299408, 34.0], [326.973297, 53.0], [345.459412, 43.0], [366.995697, 35.0], [380.255096, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 253.1101 Da; putative annotation: N/A; putative formula: C16H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C10:scan:969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322830", "EXTRACTSCAN": "1291", "SCANS": "1291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9608000000-0ed45194d4fbf88b461d"}, "peaks": [[52.942001, 30.0], [54.323898, 25.0], [56.839001, 33.0], [59.0131, 450.0], [71.0131, 338.0], [76.108498, 30.0], [89.023804, 842.0], [92.609596, 41.0], [101.023903, 282.0], [113.024002, 241.0], [116.686302, 32.0], [119.0345, 299.0], [124.889503, 35.0], [131.034897, 40.0], [143.035202, 72.0], [161.046005, 87.0], [179.056503, 200.0], [261.62619, 41.0], [326.115601, 48.0], [341.103394, 377.0], [341.141296, 58.0], [356.12619, 301.0], [371.149902, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 416.147 Da; putative annotation: N/A; putative formula: C22H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G2:scan:947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322831", "EXTRACTSCAN": "1292", "SCANS": "1292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ll9-9830100000-ddaaa239fd1fbb9b8c62"}, "peaks": [[54.146999, 100.0], [56.528702, 122.0], [57.968102, 135.0], [59.013199, 972.0], [71.013298, 628.0], [85.007401, 130.0], [85.170303, 112.0], [89.024002, 999.0], [91.917397, 200.0], [100.7873, 148.0], [101.024399, 340.0], [113.024696, 213.0], [131.241898, 147.0], [153.019196, 219.0], [154.027603, 352.0], [166.027405, 365.0], [166.971207, 142.0], [168.042801, 226.0], [169.050507, 620.0], [181.0513, 605.0], [209.006897, 184.0], [214.0634, 198.0], [218.059601, 262.0], [225.111603, 129.0], [233.083099, 250.0], [247.096802, 134.0], [267.843201, 141.0], [373.130615, 157.0], [385.127289, 217.0], [433.151886, 264.0], [469.340393, 174.0], [549.193115, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322832", "EXTRACTSCAN": "1293", "SCANS": "1293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-cd9e3b10b35b20364c84"}, "peaks": [[73.028801, 147.0], [81.033997, 11.0], [83.049599, 41.0], [85.0289, 31.0], [93.034103, 400.0], [99.0084, 64.0], [99.0448, 54.0], [111.044899, 301.0], [129.019104, 36.0], [137.0242, 154.0], [143.034698, 60.0], [155.034805, 171.0], [157.0504, 21.0], [173.045303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 388.121 Da; putative annotation: N/A; putative formula: C26H16N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322833", "EXTRACTSCAN": "1294", "SCANS": "1294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7709000000-07c6526a7c00a092e724"}, "peaks": [[59.013302, 166.0], [71.011497, 10.0], [71.013397, 151.0], [85.029198, 22.0], [87.0084, 27.0], [89.0242, 496.0], [89.026703, 12.0], [90.027496, 13.0], [95.013603, 15.0], [101.024399, 132.0], [113.024498, 132.0], [119.035004, 196.0], [131.035004, 30.0], [133.014206, 13.0], [143.034897, 86.0], [149.045502, 12.0], [161.045502, 74.0], [162.048798, 11.0], [179.056, 229.0], [180.059799, 12.0], [191.056107, 22.0], [341.108704, 999.0], [342.112, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 82.0762 Da; putative annotation: N/A; putative formula: C6H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:10247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322834", "EXTRACTSCAN": "1295", "SCANS": "1295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0981000000-bf4e92c08aeab5732ab5"}, "peaks": [[59.012402, 89.0], [99.004601, 47.0], [101.000397, 17.0], [107.0485, 39.0], [112.983902, 57.0], [113.020798, 11.0], [121.027802, 176.0], [124.005699, 36.0], [126.999496, 12.0], [127.111, 244.0], [129.126602, 20.0], [134.035507, 568.0], [135.042206, 21.0], [141.015198, 40.0], [147.007004, 59.0], [194.987305, 24.0], [195.136993, 25.0], [205.158096, 32.0], [211.1297, 62.0], [219.673996, 13.0], [233.153107, 81.0], [255.209793, 13.0], [277.142395, 999.0], [278.145691, 50.0], [299.200195, 14.0], [341.210388, 11.0], [358.991608, 13.0], [359.154114, 60.0], [359.220612, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 179.8341 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.864000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C3:scan:63", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322835", "EXTRACTSCAN": "1296", "SCANS": "1296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-269399adaf00d95d8271"}, "peaks": [[59.013199, 18.0], [71.013298, 10.0], [72.992599, 11.0], [73.029099, 16.0], [75.008301, 150.0], [89.024101, 23.0], [96.9599, 47.0], [105.019203, 10.0], [117.019203, 49.0], [133.050598, 26.0], [134.916199, 13.0], [135.029999, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of azelaic acid CollisionEnergy:102040 (delta mass: 86.073 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E4_11:scan:1667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322836", "EXTRACTSCAN": "1297", "SCANS": "1297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0910000000-0765781cb4b3a2b06ad4"}, "peaks": [[57.034, 27.0], [97.065598, 90.0], [101.060699, 24.0], [123.081703, 45.0], [125.097099, 999.0], [169.087296, 24.0], [187.097397, 620.0], [273.170593, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 142.0184 Da; putative annotation: N/A; putative formula: C6H7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92RZM_GW-4579-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run594:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322837", "EXTRACTSCAN": "1298", "SCANS": "1298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9510000000-3d74a822e8f903e01dc7"}, "peaks": [[55.957802, 102.0], [59.0131, 530.0], [59.644699, 96.0], [69.283302, 119.0], [71.013397, 776.0], [79.18, 103.0], [80.462402, 122.0], [85.018898, 108.0], [85.029099, 137.0], [89.024101, 979.0], [92.157097, 118.0], [93.875999, 118.0], [96.959999, 834.0], [101.024597, 266.0], [104.533699, 99.0], [113.024101, 265.0], [119.034897, 413.0], [159.659897, 119.0], [161.045807, 180.0], [179.055405, 999.0], [190.379593, 117.0], [196.440399, 112.0], [238.749893, 138.0], [285.098907, 760.0], [321.20929, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 704.5862 Da; putative annotation: N/A; putative formula: C46H76N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.731000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:10681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322838", "EXTRACTSCAN": "1299", "SCANS": "1299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1970000000-d503f4b8b882afdeeada"}, "peaks": [[78.958801, 183.0], [107.050201, 36.0], [121.029297, 144.0], [127.112701, 274.0], [129.128403, 15.0], [134.037201, 586.0], [135.044601, 38.0], [147.008698, 74.0], [168.043106, 188.0], [178.2901, 16.0], [205.160202, 42.0], [233.154999, 88.0], [277.145111, 999.0], [278.148712, 27.0], [689.56189, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 424.1196 Da; putative annotation: N/A; putative formula: C24H28O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_75RM_BESC-866-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run792:scan:4713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322839", "EXTRACTSCAN": "1300", "SCANS": "1300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-4609600500-5077bc4877f25ad9b4ff"}, "peaks": [[59.013302, 104.0], [71.013397, 165.0], [72.992897, 10.0], [85.029404, 11.0], [87.008499, 16.0], [89.0242, 396.0], [101.024498, 146.0], [113.024399, 126.0], [119.035004, 173.0], [131.035202, 34.0], [141.017105, 81.0], [143.034805, 45.0], [149.046097, 18.0], [153.0168, 55.0], [161.045898, 51.0], [179.056305, 169.0], [183.027496, 70.0], [195.027893, 16.0], [213.037796, 12.0], [243.049194, 25.0], [341.1091, 990.0], [363.091187, 353.0], [407.082092, 19.0], [423.112213, 999.0], [705.20813, 739.0], [765.230713, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 75.9302 Da; putative annotation: N/A; putative formula: H-2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3C:scan:846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322840", "EXTRACTSCAN": "1301", "SCANS": "1301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1917000000-ebc42570ab458a0e54b4"}, "peaks": [[78.958504, 120.0], [81.962898, 39.0], [106.805397, 34.0], [120.260902, 34.0], [124.9412, 35.0], [126.923599, 35.0], [127.614197, 41.0], [134.046906, 799.0], [138.344696, 37.0], [157.699707, 36.0], [163.038193, 43.0], [173.4552, 57.0], [173.463593, 60.0], [272.750793, 37.0], [276.940704, 36.0], [292.087585, 39.0], [294.327789, 36.0], [328.045197, 999.0], [330.048401, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 140.0475 Da; putative annotation: N/A; putative formula: C7H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060045:scan:390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322841", "EXTRACTSCAN": "1302", "SCANS": "1302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-8f162a84f03c964493c7"}, "peaks": [[78.250198, 14.0], [79.622002, 12.0], [82.2537, 13.0], [85.029404, 99.0], [90.214897, 12.0], [93.2043, 15.0], [95.013802, 114.0], [99.431801, 13.0], [103.0037, 29.0], [103.512802, 11.0], [103.514297, 11.0], [112.717697, 13.0], [113.0243, 999.0], [118.526802, 12.0], [131.381805, 16.0], [131.452698, 29.0], [131.461899, 29.0], [131.469299, 25.0], [131.478104, 29.0], [131.4832, 17.0], [131.488007, 38.0], [131.495697, 48.0], [131.501404, 51.0], [131.5177, 28.0], [131.526596, 15.0], [131.530197, 18.0], [131.536407, 19.0], [131.549103, 13.0], [131.595795, 15.0], [135.724792, 14.0], [139.270004, 12.0], [145.240601, 11.0], [154.428497, 12.0], [167.456406, 11.0], [172.746994, 13.0], [175.024506, 754.0], [181.526199, 14.0], [194.044403, 18.0], [219.577499, 14.0], [247.852707, 15.0], [253.820404, 11.0], [279.491699, 13.0], [297.061707, 35.0], [314.051697, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 122.0731 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060057:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322842", "EXTRACTSCAN": "1303", "SCANS": "1303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-74166698dd217c196812"}, "peaks": [[85.029503, 108.0], [95.013802, 131.0], [96.960098, 23.0], [99.008797, 14.0], [103.0037, 36.0], [113.024399, 999.0], [117.019203, 11.0], [124.171799, 10.0], [129.019608, 12.0], [131.440994, 14.0], [131.469193, 16.0], [131.474594, 22.0], [131.479797, 20.0], [131.485596, 30.0], [131.491806, 16.0], [131.496994, 20.0], [131.501999, 33.0], [131.511002, 28.0], [131.520493, 19.0], [131.526306, 18.0], [131.554794, 13.0], [157.014099, 21.0], [175.024597, 549.0], [211.087906, 11.0], [216.123505, 20.0], [253.103607, 18.0], [279.086792, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 181.0741 Da; putative annotation: N/A; putative formula: C9H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060063:scan:378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322843", "EXTRACTSCAN": "1304", "SCANS": "1304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0910000000-365a2f4838fb38824fc6"}, "peaks": [[85.029602, 108.0], [95.013901, 88.0], [103.0037, 26.0], [113.024498, 999.0], [129.019302, 19.0], [131.482697, 24.0], [131.493393, 28.0], [131.501602, 12.0], [131.509399, 17.0], [131.513901, 11.0], [157.014099, 24.0], [165.043198, 20.0], [175.024704, 908.0], [179.056793, 13.0], [180.066498, 107.0], [192.088806, 10.0], [206.068207, 195.0], [222.099197, 44.0], [236.078598, 17.0], [266.088593, 14.0], [312.1315, 16.0], [338.087799, 48.0], [338.110413, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 304.0882 Da; putative annotation: N/A; putative formula: C15H16N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:2435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322844", "EXTRACTSCAN": "1305", "SCANS": "1305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0129002000-54c6c727ae29d2355f7a"}, "peaks": [[78.958504, 11.0], [96.969398, 75.0], [128.0345, 57.0], [158.9245, 12.0], [199.003296, 143.0], [265.037811, 16.0], [282.040405, 88.0], [285.070709, 252.0], [300.049896, 999.0], [303.082611, 159.0], [442.022614, 94.0], [604.075012, 140.0], [604.099487, 59.0], [604.128418, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ac-Asp-Glu (delta mass: 304.1029 Da; putative annotation: N/A; putative formula: C11H20N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD6-0803-NEG:scan:2450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322845", "EXTRACTSCAN": "1306", "SCANS": "1306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0295000000-2a8794fc7ee5c3d76895"}, "peaks": [[96.011703, 16.0], [128.037506, 167.0], [146.050201, 30.0], [155.048599, 18.0], [182.050995, 57.0], [226.042007, 48.0], [241.091507, 14.0], [284.17099, 26.0], [285.080811, 999.0], [303.090515, 627.0], [607.090881, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 713.5494 Da; putative annotation: N/A; putative formula: C46H71N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1070.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:6497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322846", "EXTRACTSCAN": "1307", "SCANS": "1307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-3598dca2f0435f3038ed"}, "peaks": [[62.282398, 15.0], [116.928497, 20.0], [168.289001, 12.0], [179.108597, 44.0], [245.155594, 33.0], [271.136414, 16.0], [286.895996, 15.0], [289.146912, 28.0], [311.202515, 52.0], [313.218292, 121.0], [339.197113, 150.0], [357.208496, 999.0], [489.096985, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Olodaterol (delta mass: 2.3231 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S012:scan:20371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322847", "EXTRACTSCAN": "1308", "SCANS": "1308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000000-8b2c39f4b7eb67a3b063"}, "peaks": [[113.026497, 56.0], [115.001198, 23.0], [175.026001, 56.0], [185.113693, 22.0], [193.036407, 81.0], [209.1147, 46.0], [213.148895, 69.0], [214.160904, 23.0], [215.160599, 23.0], [217.047806, 74.0], [272.119812, 17.0], [319.140991, 38.0], [320.147888, 38.0], [343.152405, 79.0], [344.224915, 49.0], [345.187592, 20.0], [367.136414, 41.0], [367.164795, 10.0], [381.126312, 15.0], [381.1474, 46.0], [381.220886, 21.0], [381.240295, 21.0], [382.161285, 15.0], [382.232605, 31.0], [383.147888, 149.0], [383.167389, 57.0], [383.20401, 83.0], [384.166687, 187.0], [385.170685, 999.0], [385.209412, 32.0], [385.228485, 10.0], [386.1633, 257.0], [386.193207, 121.0], [387.111694, 156.0], [387.125793, 147.0], [387.146515, 74.0], [387.165314, 127.0], [387.175812, 100.0], [387.197296, 67.0], [387.2164, 52.0], [387.242615, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylphenylalanylvaline (delta mass: 306.1581 Da; putative annotation: N/A; putative formula: C16H22N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322848", "EXTRACTSCAN": "1309", "SCANS": "1309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-1749000000-cc5ea6681831486ce197"}, "peaks": [[58.028801, 116.0], [76.285599, 10.0], [116.070702, 645.0], [127.086601, 14.0], [131.049301, 26.0], [188.071106, 166.0], [202.123306, 396.0], [217.437103, 33.0], [246.113495, 24.0], [263.139709, 46.0], [305.150696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cianidanol CollisionEnergy:102040 (delta mass: 69.058 Da; putative annotation: N/A; putative formula: C4H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096858_n:scan:1061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322849", "EXTRACTSCAN": "1310", "SCANS": "1310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0491000000-a3f9b28cf6a575cb4d6f"}, "peaks": [[59.012199, 16.0], [83.012604, 14.0], [97.028297, 33.0], [109.028198, 147.0], [121.028198, 19.0], [123.0438, 82.0], [125.023102, 85.0], [137.023407, 46.0], [139.039505, 16.0], [149.022995, 31.0], [151.039001, 72.0], [159.043503, 11.0], [161.023697, 16.0], [161.059799, 44.0], [162.030502, 14.0], [163.038895, 15.0], [164.010803, 12.0], [165.018204, 36.0], [167.033905, 16.0], [175.039902, 19.0], [179.034195, 72.0], [187.038895, 29.0], [188.046204, 26.0], [194.081696, 31.0], [202.061905, 15.0], [203.070908, 129.0], [205.050201, 145.0], [206.081299, 17.0], [221.081604, 22.0], [227.071899, 17.0], [231.0298, 11.0], [234.076004, 15.0], [245.082108, 247.0], [247.061707, 31.0], [248.092697, 12.0], [272.1297, 16.0], [289.072296, 999.0], [312.096405, 18.0], [314.139496, 35.0], [328.091309, 22.0], [343.11499, 12.0], [358.129913, 88.0], [358.197693, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 518.1683 Da; putative annotation: N/A; putative formula: C20H30N4O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:1931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322850", "EXTRACTSCAN": "1311", "SCANS": "1311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-5c0326c9401abcd0bff1"}, "peaks": [[85.065002, 13.0], [113.060402, 41.0], [115.039803, 79.0], [131.068893, 14.0], [157.051605, 21.0], [175.060593, 999.0], [517.155518, 17.0], [601.116028, 10.0], [693.14978, 13.0], [693.222717, 29.0], [693.272217, 30.0], [693.31488, 20.0], [693.364807, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 98.0733 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12b-B-CC:scan:5462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322851", "EXTRACTSCAN": "1312", "SCANS": "1312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0706-1931000000-a712eed04561b7dc683f"}, "peaks": [[58.028301, 37.0], [68.420601, 24.0], [74.023201, 207.0], [74.973801, 27.0], [86.023201, 74.0], [91.5653, 25.0], [92.107002, 44.0], [92.112198, 25.0], [96.958603, 29.0], [99.055099, 142.0], [101.070099, 34.0], [120.0112, 27.0], [123.445396, 27.0], [128.034103, 674.0], [134.067703, 30.0], [135.055298, 31.0], [141.065598, 38.0], [143.044998, 999.0], [145.060593, 33.0], [146.044601, 70.0], [153.065903, 54.0], [160.006393, 306.0], [166.096802, 27.0], [167.045395, 77.0], [167.081497, 34.0], [171.075806, 32.0], [174.408707, 26.0], [177.033096, 115.0], [179.045303, 230.0], [184.106201, 30.0], [185.056198, 48.0], [197.056702, 39.0], [202.076599, 26.0], [210.087601, 300.0], [241.0009, 29.0], [242.076996, 47.0], [254.0784, 327.0], [272.089905, 342.0], [288.066406, 51.0], [306.077209, 560.0], [324.138489, 56.0], [356.711487, 31.0], [404.095306, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 638.3294 Da; putative annotation: N/A; putative formula: C46H42N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322852", "EXTRACTSCAN": "1313", "SCANS": "1313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9500000000-a84c7961cc92b32ae500"}, "peaks": [[58.213001, 47.0], [59.011101, 94.0], [59.013901, 999.0], [68.925102, 63.0], [71.013901, 670.0], [85.029503, 78.0], [89.024498, 956.0], [91.457703, 156.0], [91.4636, 143.0], [101.024399, 328.0], [113.024597, 208.0], [114.721603, 65.0], [119.035301, 348.0], [143.035095, 129.0], [144.376907, 70.0], [151.434097, 60.0], [161.046005, 140.0], [179.056305, 751.0], [406.668304, 79.0], [431.189087, 133.0], [691.363708, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 344.1084 Da; putative annotation: N/A; putative formula: C13H23N4OP3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_102LM_SKWA-24-3-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run149:scan:1102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322853", "EXTRACTSCAN": "1314", "SCANS": "1314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0218009000-1cca690023ebef5b1d59"}, "peaks": [[108.021896, 21.0], [109.029602, 21.0], [152.011597, 112.0], [153.019394, 88.0], [159.066406, 14.0], [165.019302, 15.0], [202.078796, 106.0], [202.101105, 11.0], [315.072205, 801.0], [321.118988, 161.0], [383.059296, 10.0], [659.17981, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380726-01_C25H33NO6_(2'R,6'S,8a'S)-4,7'-Dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3,3',4',4a',5',6,6',7,7',8,8',8a'-dodecahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-6'-yl acetate (delta mass: 46.0035 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8270:scan:479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322854", "EXTRACTSCAN": "1315", "SCANS": "1315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000900000-a546cbff17afd0514a63"}, "peaks": [[83.546799, 13.0], [176.035904, 11.0], [177.047394, 46.0], [382.203705, 104.0], [400.213715, 81.0], [442.223206, 999.0], [443.224701, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Terphenyllin (delta mass: 72.0215 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:3_DEG_lignin_met:scan:2416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322855", "EXTRACTSCAN": "1316", "SCANS": "1316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-0019000000-56d2a10a0c532121a90f"}, "peaks": [[58.7565, 65.0], [65.180397, 88.0], [96.958702, 131.0], [101.1297, 71.0], [142.503204, 63.0], [214.679703, 85.0], [215.070908, 86.0], [222.379303, 193.0], [245.188797, 66.0], [290.061615, 79.0], [307.060486, 720.0], [322.084686, 999.0], [335.054291, 118.0], [337.107788, 595.0], [349.104004, 93.0], [350.077606, 359.0], [365.10321, 187.0], [409.078705, 88.0], [409.167297, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 264.0844 Da; putative annotation: N/A; putative formula: C10H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:6366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322856", "EXTRACTSCAN": "1317", "SCANS": "1317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-023i-6944000000-391409eb93d62290047d"}, "peaks": [[59.0093, 400.0], [61.984501, 171.0], [63.256802, 171.0], [71.009003, 599.0], [88.7528, 171.0], [89.021797, 999.0], [93.862198, 171.0], [98.998398, 171.0], [101.026497, 200.0], [113.021103, 200.0], [115.035004, 171.0], [119.0289, 400.0], [131.031601, 171.0], [141.010406, 400.0], [153.0215, 171.0], [161.041107, 599.0], [163.849701, 171.0], [166.030106, 171.0], [171.018005, 171.0], [179.059296, 200.0], [181.007294, 171.0], [183.064606, 171.0], [190.959503, 171.0], [193.021698, 171.0], [204.957108, 171.0], [205.059692, 171.0], [207.024597, 171.0], [221.061996, 400.0], [242.985901, 171.0], [245.152893, 171.0], [247.192596, 171.0], [266.106506, 171.0], [269.03299, 171.0], [295.004395, 171.0], [300.960205, 171.0], [312.175812, 171.0], [341.208405, 171.0], [342.871887, 171.0], [355.09021, 171.0], [362.921692, 171.0], [373.071991, 171.0], [383.114594, 799.0], [406.890411, 171.0], [424.868195, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 39.9847 Da; putative annotation: N/A; putative formula: C2HO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:6-2:scan:6830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322857", "EXTRACTSCAN": "1318", "SCANS": "1318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-ad02dc4fb7fd24a2ad27"}, "peaks": [[183.012695, 23.0], [197.028397, 25.0], [207.732101, 13.0], [283.264008, 23.0], [325.184814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 300.1334 Da; putative annotation: N/A; putative formula: C14H16N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE30:scan:4964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322858", "EXTRACTSCAN": "1319", "SCANS": "1319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0950000000-b3b3f171eee3ef9910c4"}, "peaks": [[54.7211, 11.0], [73.115601, 11.0], [76.933197, 11.0], [81.901199, 11.0], [95.860397, 12.0], [107.050201, 71.0], [121.029404, 302.0], [125.3283, 11.0], [127.112701, 417.0], [129.128601, 19.0], [131.792404, 10.0], [134.037201, 970.0], [135.045303, 31.0], [147.008499, 63.0], [148.841507, 10.0], [149.024307, 49.0], [165.019302, 22.0], [166.789795, 13.0], [167.452896, 10.0], [169.120895, 61.0], [179.430801, 11.0], [191.032196, 18.0], [205.1595, 70.0], [233.154495, 142.0], [273.147186, 22.0], [277.144409, 999.0], [281.246185, 117.0], [286.154388, 16.0], [301.142303, 26.0], [429.261414, 31.0], [518.849609, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-glutamic acid (delta mass: 97.9771 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322859", "EXTRACTSCAN": "1320", "SCANS": "1320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-d0dbd0a01ee3e57bcde4"}, "peaks": [[51.848499, 48.0], [55.573101, 45.0], [59.012901, 84.0], [59.299599, 46.0], [63.011101, 43.0], [65.861702, 48.0], [89.198502, 52.0], [96.959099, 133.0], [99.253197, 44.0], [102.055199, 63.0], [114.490997, 46.0], [115.7463, 50.0], [115.919403, 46.0], [127.607498, 45.0], [128.034393, 304.0], [144.065506, 83.0], [157.251297, 52.0], [170.045303, 172.0], [185.502197, 49.0], [188.055801, 999.0], [217.874496, 109.0], [235.325806, 52.0], [249.934402, 56.0], [272.1297, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 488.2063 Da; putative annotation: N/A; putative formula: C28H40O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098365_n:scan:1069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322860", "EXTRACTSCAN": "1321", "SCANS": "1321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9852000000-e43676a56ad823291585"}, "peaks": [[59.012402, 427.0], [71.012299, 478.0], [82.136497, 40.0], [85.028099, 49.0], [89.023003, 669.0], [90.444504, 45.0], [97.629402, 54.0], [101.023003, 225.0], [113.023003, 186.0], [119.033699, 213.0], [121.028, 48.0], [128.891205, 43.0], [143.033005, 78.0], [151.111496, 309.0], [161.044205, 66.0], [164.018204, 52.0], [179.055405, 229.0], [195.1017, 133.0], [202.206802, 51.0], [239.091904, 999.0], [326.117493, 196.0], [341.139587, 266.0], [416.623688, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 220.0574 Da; putative annotation: N/A; putative formula: C12H14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:1967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322861", "EXTRACTSCAN": "1322", "SCANS": "1322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1900000000-0c4fba202b77656a1699"}, "peaks": [[51.910702, 16.0], [54.103001, 16.0], [56.7649, 21.0], [57.4533, 17.0], [61.539398, 17.0], [72.043999, 182.0], [72.847801, 21.0], [77.8396, 17.0], [78.174301, 19.0], [79.2267, 22.0], [85.039398, 38.0], [98.0233, 23.0], [98.034302, 127.0], [100.9244, 19.0], [127.050003, 827.0], [130.929901, 41.0], [140.045303, 404.0], [140.496307, 19.0], [153.039703, 23.0], [154.061203, 432.0], [155.056595, 30.0], [173.510406, 21.0], [185.650406, 19.0], [197.067307, 999.0], [217.585205, 20.0], [276.96521, 23.0], [350.131195, 27.0], [372.627686, 21.0], [417.123199, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00702 PI 38:5 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.522000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-1_Neg_high:scan:4522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322862", "EXTRACTSCAN": "1323", "SCANS": "1323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0031000090-5d36fab63d1e1cf373e9"}, "peaks": [[98.170197, 24.0], [171.004501, 27.0], [171.005707, 25.0], [178.284805, 33.0], [178.286102, 49.0], [178.287399, 48.0], [178.288696, 28.0], [222.998795, 27.0], [223.000595, 27.0], [241.004196, 31.0], [241.006195, 79.0], [241.008194, 131.0], [241.010193, 158.0], [241.012207, 114.0], [241.014206, 61.0], [281.239197, 36.0], [281.241699, 98.0], [281.244202, 165.0], [281.246704, 208.0], [281.249298, 156.0], [281.251801, 88.0], [281.254303, 24.0], [303.221985, 31.0], [303.224915, 84.0], [303.227692, 146.0], [303.230591, 193.0], [303.233398, 153.0], [303.236206, 88.0], [303.239105, 27.0], [417.230499, 53.0], [417.234985, 87.0], [417.239594, 98.0], [417.244202, 67.0], [417.24881, 34.0], [579.274292, 41.0], [579.281799, 72.0], [579.289307, 94.0], [579.296814, 73.0], [579.304321, 43.0], [601.270813, 25.0], [601.278687, 25.0], [883.470825, 36.0], [883.484924, 132.0], [883.499023, 418.0], [883.513123, 738.0], [883.527222, 999.0], [883.541321, 819.0], [883.55542, 488.0], [883.569519, 182.0], [883.583618, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trehalose CollisionEnergy:102040 (delta mass: 46.2016 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:10917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322863", "EXTRACTSCAN": "1324", "SCANS": "1324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mx-6903000000-67f371035e389879c227"}, "peaks": [[58.004799, 17.0], [59.009701, 13.0], [59.012699, 235.0], [59.0154, 15.0], [71.008797, 17.0], [71.012802, 376.0], [72.992203, 27.0], [73.028503, 13.0], [85.028801, 22.0], [87.007896, 43.0], [89.018799, 17.0], [89.023499, 999.0], [101.023598, 433.0], [113.023804, 307.0], [119.0252, 12.0], [119.034203, 617.0], [119.0429, 16.0], [125.023598, 17.0], [131.033905, 83.0], [143.033997, 144.0], [149.044601, 68.0], [161.044601, 213.0], [179.038101, 10.0], [179.054993, 685.0], [227.979996, 10.0], [321.321991, 11.0], [341.106689, 966.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 164.0833 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322864", "EXTRACTSCAN": "1325", "SCANS": "1325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-3912000000-bcc0c6c4ea557a7b1d82"}, "peaks": [[59.012501, 289.0], [71.012497, 272.0], [72.9916, 44.0], [73.027901, 34.0], [85.028, 72.0], [89.023003, 338.0], [99.007103, 42.0], [101.023003, 226.0], [101.029198, 20.0], [109.027901, 21.0], [113.022903, 128.0], [116.927399, 27.0], [119.033699, 94.0], [123.044197, 58.0], [125.0233, 21.0], [130.086395, 30.0], [135.0439, 43.0], [146.035904, 21.0], [147.043396, 21.0], [151.075104, 117.0], [158.036102, 39.0], [161.022797, 32.0], [161.044907, 70.0], [163.075302, 121.0], [164.083099, 294.0], [164.096207, 20.0], [165.054306, 38.0], [165.090897, 131.0], [179.069901, 54.0], [180.078293, 117.0], [181.085999, 999.0], [207.101898, 23.0], [280.07309, 80.0], [281.081299, 27.0], [282.090607, 25.0], [283.097595, 41.0], [291.066711, 21.0], [292.074005, 40.0], [293.081696, 27.0], [294.088989, 60.0], [295.097809, 110.0], [307.099304, 22.0], [309.0755, 60.0], [310.08429, 144.0], [313.107208, 114.0], [323.057495, 27.0], [325.107086, 253.0], [327.145203, 24.0], [459.184509, 48.0], [505.187195, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3,5-Trichlorophenol (delta mass: 207.9248 Da; putative annotation: N/A; putative formula: C3N2O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.842000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE45:scan:5448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322865", "EXTRACTSCAN": "1326", "SCANS": "1326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-dd9d3c6280f09d9ec051"}, "peaks": [[115.920601, 31.0], [130.944199, 19.0], [158.940903, 79.0], [194.917603, 999.0], [208.121094, 13.0], [208.132904, 24.0], [302.894196, 84.0], [366.865509, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 12S-Hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_04_serum_04_1775:scan:4627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322866", "EXTRACTSCAN": "1327", "SCANS": "1327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0319000000-8ce0e1e842ea5c5954ba"}, "peaks": [[59.013802, 33.0], [65.808502, 11.0], [69.034599, 12.0], [83.050301, 12.0], [107.086601, 13.0], [135.117905, 23.0], [139.1129, 18.0], [139.322906, 10.0], [141.200394, 10.0], [155.071304, 55.0], [163.112701, 32.0], [163.149597, 25.0], [173.468704, 34.0], [173.478302, 25.0], [179.107803, 206.0], [202.078796, 61.0], [203.180603, 19.0], [208.110504, 60.0], [257.227509, 94.0], [301.217285, 193.0], [319.197113, 17.0], [319.227814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 278.0997 Da; putative annotation: N/A; putative formula: C11H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E1_698:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322867", "EXTRACTSCAN": "1328", "SCANS": "1328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9600000000-cba5276ba856943de7ae"}, "peaks": [[53.6245, 38.0], [59.0131, 794.0], [59.837002, 42.0], [66.346703, 39.0], [71.013298, 564.0], [71.050003, 51.0], [73.0289, 46.0], [75.452904, 40.0], [89.024101, 999.0], [89.916, 42.0], [101.024399, 388.0], [108.369003, 49.0], [113.024399, 185.0], [115.039902, 202.0], [119.034897, 113.0], [131.035797, 52.0], [143.035202, 71.0], [161.044998, 100.0], [179.056107, 786.0], [287.110413, 53.0], [341.108307, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Secoisolariciresinol (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C7H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run240:scan:1585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322868", "EXTRACTSCAN": "1329", "SCANS": "1329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0609000000-386e24dfd7059b684fe6"}, "peaks": [[109.029503, 38.0], [121.029602, 102.0], [122.037399, 174.0], [123.045197, 16.0], [134.037399, 10.0], [135.045197, 20.0], [136.053101, 25.0], [147.045197, 36.0], [149.060898, 12.0], [161.060898, 11.0], [165.055695, 351.0], [179.071396, 107.0], [202.078796, 14.0], [209.082001, 11.0], [223.097702, 16.0], [298.121094, 13.0], [313.144714, 13.0], [315.12381, 47.0], [346.142212, 114.0], [361.165497, 999.0], [523.218079, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 172.1102 Da; putative annotation: N/A; putative formula: C9H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097010_n:scan:1379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322869", "EXTRACTSCAN": "1330", "SCANS": "1330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2870900000-2111e89b3f551138a313"}, "peaks": [[59.012402, 76.0], [71.012299, 53.0], [71.048599, 12.0], [73.027901, 33.0], [75.007004, 14.0], [78.957397, 18.0], [83.012398, 11.0], [85.028, 39.0], [89.023003, 26.0], [99.0075, 13.0], [99.0439, 10.0], [101.023003, 97.0], [113.023003, 38.0], [125.095901, 64.0], [126.099098, 23.0], [127.111504, 83.0], [153.091003, 36.0], [169.085907, 84.0], [170.089401, 44.0], [171.101807, 438.0], [197.082001, 13.0], [211.061005, 11.0], [299.165405, 771.0], [305.957886, 11.0], [461.218506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 152.0105 Da; putative annotation: Gallic acid CollisionEnergy:102040; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322870", "EXTRACTSCAN": "1331", "SCANS": "1331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r3-2900000000-4d7284691a7632a14c2d"}, "peaks": [[52.475498, 16.0], [59.013802, 80.0], [69.034698, 39.0], [71.013802, 48.0], [78.010902, 21.0], [78.959198, 124.0], [79.018799, 51.0], [81.0345, 27.0], [82.678001, 17.0], [83.050301, 30.0], [85.029602, 286.0], [87.008698, 59.0], [89.0243, 31.0], [91.460701, 20.0], [93.034599, 121.0], [107.013901, 999.0], [107.021301, 38.0], [109.010803, 17.0], [109.029404, 26.0], [111.045197, 42.0], [125.024498, 877.0], [127.040703, 52.0], [144.822006, 19.0], [169.014404, 977.0], [173.044601, 20.0], [191.056396, 793.0], [191.074097, 27.0], [191.667801, 18.0], [205.897995, 26.0], [238.905197, 24.0], [256.946106, 20.0], [273.473785, 22.0], [297.119598, 26.0], [343.067688, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.1062 Da; putative annotation: Massbank:RP023212 Gentiobiose|(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_13_HILICneg:scan:13212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322871", "EXTRACTSCAN": "1332", "SCANS": "1332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9206100000-2a430ccaec19a58e460b"}, "peaks": [[44.710098, 176.0], [56.536999, 188.0], [57.897499, 201.0], [59.014198, 528.0], [71.014198, 450.0], [81.184502, 167.0], [89.024803, 622.0], [101.024498, 219.0], [113.025101, 176.0], [113.738701, 156.0], [147.611801, 170.0], [341.109314, 563.0], [342.114105, 999.0], [490.849701, 167.0], [495.389008, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 72.0206 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:5746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322872", "EXTRACTSCAN": "1333", "SCANS": "1333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9280000000-7268941ade92008f44da"}, "peaks": [[54.6199, 20.0], [54.905201, 20.0], [59.013599, 346.0], [60.3778, 24.0], [71.013702, 268.0], [72.993103, 41.0], [77.221603, 22.0], [79.058998, 22.0], [85.029404, 54.0], [89.024101, 300.0], [97.107399, 22.0], [101.0242, 115.0], [113.0242, 65.0], [119.0345, 69.0], [139.848404, 24.0], [152.488907, 23.0], [154.071793, 24.0], [172.110306, 24.0], [179.056, 31.0], [216.395203, 80.0], [251.076904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 144.0414 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:7649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322873", "EXTRACTSCAN": "1334", "SCANS": "1334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9501000000-d7d59b4c2de894d834e5"}, "peaks": [[55.018398, 73.0], [56.300701, 58.0], [58.0019, 59.0], [59.013599, 773.0], [71.013702, 999.0], [72.992996, 156.0], [73.029701, 77.0], [73.075798, 63.0], [84.334297, 69.0], [85.029404, 162.0], [87.008301, 78.0], [89.0243, 802.0], [95.013603, 96.0], [97.029198, 76.0], [99.008598, 71.0], [101.024399, 469.0], [102.9673, 61.0], [113.0242, 360.0], [119.0354, 299.0], [131.034302, 82.0], [143.034805, 153.0], [161.045502, 336.0], [176.078003, 60.0], [179.055496, 332.0], [194.010101, 79.0], [221.066101, 280.0], [258.914307, 63.0], [304.884491, 272.0], [343.361511, 73.0], [364.105988, 71.0], [445.646515, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 504.17 Da; putative annotation: (5E)-4-[(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid; putative formula: C25H28O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_17:scan:5499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322874", "EXTRACTSCAN": "1335", "SCANS": "1335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-a833537f5a77ff5de392"}, "peaks": [[59.012699, 78.0], [71.012703, 68.0], [72.991997, 156.0], [73.028297, 36.0], [75.007698, 11.0], [85.028297, 73.0], [89.023201, 87.0], [95.012703, 16.0], [101.023201, 71.0], [103.002502, 114.0], [113.023201, 256.0], [129.018204, 34.0], [131.033798, 84.0], [133.013199, 32.0], [157.013199, 31.0], [163.023605, 23.0], [175.023605, 40.0], [192.990005, 11.0], [193.034302, 999.0], [193.069595, 32.0], [194.037994, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 172.1452 Da; putative annotation: N/A; putative formula: C10H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_NEG:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322875", "EXTRACTSCAN": "1336", "SCANS": "1336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9800000000-d80860ee2644464c6dd8"}, "peaks": [[57.033901, 81.0], [59.013302, 77.0], [71.012497, 195.0], [71.0131, 349.0], [71.013702, 474.0], [71.014198, 385.0], [71.014801, 224.0], [72.992104, 142.0], [72.992699, 210.0], [72.993301, 189.0], [72.993896, 111.0], [75.007103, 84.0], [75.007698, 171.0], [75.008301, 260.0], [75.008904, 245.0], [75.009499, 149.0], [85.027199, 76.0], [85.027901, 256.0], [85.028603, 478.0], [85.029404, 683.0], [85.030098, 600.0], [85.030899, 364.0], [85.031601, 147.0], [87.008499, 146.0], [87.0093, 142.0], [87.010101, 86.0], [95.012199, 123.0], [95.0131, 218.0], [95.014, 277.0], [95.014801, 206.0], [95.015701, 115.0], [99.007401, 121.0], [99.008301, 198.0], [99.0093, 214.0], [99.010201, 144.0], [99.011101, 74.0], [113.020798, 98.0], [113.021896, 363.0], [113.023102, 691.0], [113.0242, 999.0], [113.025398, 884.0], [113.026497, 539.0], [113.027603, 224.0], [171.133804, 231.0], [171.135895, 551.0], [171.138, 893.0], [171.140198, 982.0], [171.142303, 671.0], [171.144394, 352.0], [171.1465, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU057151 Chloralose (delta mass: 45.8804 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.835000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2025_neg:scan:4902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322876", "EXTRACTSCAN": "1337", "SCANS": "1337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4900000000-a80f67b25890a6b4dcc3"}, "peaks": [[55.018299, 11.0], [59.013302, 214.0], [71.013496, 704.0], [73.029198, 234.0], [83.013603, 40.0], [85.029297, 199.0], [87.008598, 31.0], [89.0243, 65.0], [95.013702, 29.0], [97.029404, 28.0], [99.008698, 114.0], [101.0243, 676.0], [113.0243, 498.0], [116.906998, 391.0], [125.0243, 32.0], [129.019196, 17.0], [143.034805, 83.0], [159.0298, 173.0], [161.045395, 999.0], [189.040405, 184.0], [225.017197, 18.0], [306.954712, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 252.0637 Da; putative annotation: N/A; putative formula: C12H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322877", "EXTRACTSCAN": "1338", "SCANS": "1338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-29774a2006876bdfe2c9"}, "peaks": [[52.8694, 13.0], [53.5359, 15.0], [59.013599, 164.0], [71.013702, 119.0], [72.989304, 25.0], [72.992996, 328.0], [73.029297, 50.0], [85.029297, 84.0], [87.008202, 15.0], [89.024399, 197.0], [91.150497, 16.0], [95.013901, 23.0], [101.0243, 126.0], [103.003601, 285.0], [113.016296, 18.0], [113.024399, 490.0], [113.031097, 12.0], [113.032402, 21.0], [125.0243, 28.0], [129.019608, 76.0], [131.034805, 175.0], [133.014496, 41.0], [140.213501, 18.0], [157.014694, 44.0], [161.504593, 16.0], [163.024796, 37.0], [175.024796, 88.0], [181.451004, 17.0], [193.017395, 35.0], [193.022095, 21.0], [193.035202, 999.0], [230.013794, 23.0], [233.046295, 26.0], [253.994705, 16.0], [269.066406, 148.0], [319.066711, 30.0], [445.098694, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid (delta mass: 920.998 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1126.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_RE6_01_3176:scan:9", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322878", "EXTRACTSCAN": "1339", "SCANS": "1339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1960000000-de985c92fa63f7c545e0"}, "peaks": [[75.605003, 30.0], [87.007301, 156.0], [87.815102, 22.0], [111.008003, 999.0], [112.011299, 30.0], [122.880096, 17.0], [130.999603, 25.0], [143.034698, 297.0], [145.015106, 30.0], [173.011505, 55.0], [187.018707, 30.0], [205.034302, 989.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 267.9389 Da; putative annotation: N/A; putative formula: C7H4N4P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.959000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-SIR12d:scan:2011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322879", "EXTRACTSCAN": "1340", "SCANS": "1340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-10b794ab6b880b0e7637"}, "peaks": [[57.032902, 18.0], [85.027802, 108.0], [87.007103, 196.0], [111.007202, 922.0], [117.0177, 44.0], [129.017899, 64.0], [173.007797, 60.0], [191.018707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 146.0835 Da; putative annotation: N/A; putative formula: C9H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_01-02:scan:1226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322880", "EXTRACTSCAN": "1341", "SCANS": "1341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1590000000-291087e538a9bbd6ac1c"}, "peaks": [[57.0326, 23.0], [57.034, 306.0], [59.013302, 22.0], [69.034103, 52.0], [71.013397, 15.0], [71.049797, 23.0], [73.029099, 27.0], [79.055, 16.0], [81.070602, 23.0], [83.049896, 24.0], [95.050102, 23.0], [96.959999, 27.0], [101.0606, 21.0], [111.045303, 49.0], [121.065903, 45.0], [123.045303, 222.0], [123.081596, 344.0], [124.048798, 20.0], [124.085098, 38.0], [125.060898, 18.0], [135.012299, 365.0], [135.081802, 60.0], [137.097397, 69.0], [139.076508, 20.0], [141.055893, 18.0], [151.1129, 108.0], [151.767502, 15.0], [153.092606, 18.0], [155.071594, 53.0], [156.624802, 15.0], [157.086899, 17.0], [167.071701, 23.0], [177.129196, 21.0], [193.098495, 29.0], [193.123795, 38.0], [195.066696, 60.0], [195.139297, 53.0], [215.069199, 302.0], [219.114304, 16.0], [221.1194, 17.0], [221.155106, 50.0], [237.113403, 999.0], [237.150101, 18.0], [238.117004, 154.0], [239.129196, 471.0], [239.1651, 62.0], [263.1297, 19.0], [281.046112, 104.0], [281.103607, 236.0], [281.139893, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 256.1675 Da; putative annotation: N/A; putative formula: C14H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:9703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322881", "EXTRACTSCAN": "1342", "SCANS": "1342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kw0-8912000000-b3ab503a26efebf1c09d"}, "peaks": [[53.0411, 94.0], [59.0131, 561.0], [61.987701, 247.0], [71.013298, 476.0], [76.213203, 107.0], [82.223396, 99.0], [85.028999, 185.0], [89.024101, 999.0], [91.914703, 135.0], [93.838501, 103.0], [101.0242, 307.0], [101.060699, 234.0], [101.429398, 141.0], [104.245697, 114.0], [111.6362, 108.0], [113.024399, 194.0], [119.035004, 418.0], [124.499298, 106.0], [124.688499, 108.0], [125.024597, 204.0], [149.045593, 145.0], [161.045303, 134.0], [167.6586, 109.0], [169.014206, 371.0], [179.056107, 370.0], [209.154404, 174.0], [232.0298, 128.0], [255.399399, 121.0], [298.470703, 109.0], [300.998108, 124.0], [342.686798, 115.0], [358.62851, 113.0], [359.069489, 159.0], [389.217804, 181.0], [390.221313, 196.0], [394.61731, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 90.0018 Da; putative annotation: N/A; putative formula: C6H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S5-0803-NEG:scan:1950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322882", "EXTRACTSCAN": "1343", "SCANS": "1343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9112000000-953db7595ce4161671af"}, "peaks": [[78.957802, 242.0], [96.9701, 999.0], [97.385902, 49.0], [101.023697, 67.0], [138.979706, 137.0], [192.9935, 46.0], [229.008301, 201.0], [319.0495, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-Pro (delta mass: 342.1151 Da; putative annotation: N/A; putative formula: C17H18N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "584.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_11:scan:4501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322883", "EXTRACTSCAN": "1344", "SCANS": "1344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0490000000-4d3113216a1d40a4943d"}, "peaks": [[58.028198, 12.0], [70.028397, 53.0], [109.039299, 15.0], [114.054398, 322.0], [127.049698, 92.0], [198.123901, 31.0], [242.113693, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 75.0319 Da; putative annotation: N/A; putative formula: C2H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I46:scan:2545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322884", "EXTRACTSCAN": "1345", "SCANS": "1345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2309000000-3f8762ee3e2184abd298"}, "peaks": [[59.0144, 116.0], [71.013397, 33.0], [74.026398, 17.0], [87.008598, 12.0], [89.024803, 132.0], [101.024498, 33.0], [113.024101, 29.0], [119.034103, 52.0], [131.034698, 11.0], [143.033493, 26.0], [161.044907, 47.0], [179.055695, 175.0], [202.047699, 11.0], [284.123596, 13.0], [341.109802, 999.0], [416.139191, 16.0], [416.167786, 16.0], [416.195099, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cys-Gly (delta mass: 186.1256 Da; putative annotation: N/A; putative formula: C10H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:1878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322885", "EXTRACTSCAN": "1346", "SCANS": "1346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1900000000-57c685362ca61ea79275"}, "peaks": [[58.0298, 67.0], [74.024803, 90.0], [99.056396, 163.0], [131.045898, 23.0], [133.043793, 19.0], [143.046295, 852.0], [143.057602, 14.0], [143.107895, 12.0], [177.033905, 999.0], [363.158997, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 266.2596 Da; putative annotation: N/A; putative formula: C14H30N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:7380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322886", "EXTRACTSCAN": "1347", "SCANS": "1347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-3900000000-a1a6ec604a8634b4b3fe"}, "peaks": [[53.528999, 34.0], [61.196098, 44.0], [62.958801, 40.0], [69.083, 197.0], [69.087303, 174.0], [78.957397, 69.0], [96.781898, 103.0], [109.028801, 37.0], [122.035797, 113.0], [123.043602, 445.0], [151.038696, 999.0], [152.143494, 43.0], [152.995102, 69.0], [316.653412, 43.0], [368.082214, 37.0], [415.494904, 39.0], [435.200714, 51.0], [435.349609, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 37.9738 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322887", "EXTRACTSCAN": "1348", "SCANS": "1348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0900000000-9e104224314ceb3dff17"}, "peaks": [[50.6852, 20.0], [51.069599, 23.0], [52.719299, 22.0], [54.416199, 24.0], [55.3134, 24.0], [65.2258, 23.0], [69.594002, 22.0], [71.669296, 22.0], [103.039398, 63.0], [122.037201, 124.0], [123.044899, 462.0], [151.039703, 999.0], [169.050293, 172.0], [173.459106, 79.0], [207.040497, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 60.0056 Da; putative annotation: N/A; putative formula: C2H4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:3456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322888", "EXTRACTSCAN": "1349", "SCANS": "1349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-4d1493c110976ac35685"}, "peaks": [[79.956398, 16.0], [79.9571, 21.0], [79.957802, 17.0], [108.019997, 15.0], [108.021004, 21.0], [108.022102, 17.0], [108.023102, 11.0], [109.028297, 11.0], [109.029404, 16.0], [109.030502, 14.0], [136.014206, 20.0], [136.015701, 33.0], [136.017197, 37.0], [136.018707, 25.0], [136.020203, 13.0], [137.015396, 15.0], [137.016907, 18.0], [137.018402, 48.0], [137.020004, 172.0], [137.0215, 477.0], [137.022995, 805.0], [137.024506, 999.0], [137.026001, 747.0], [137.027603, 426.0], [137.029099, 136.0], [137.030594, 38.0], [137.032104, 15.0], [137.033707, 12.0], [153.092102, 11.0], [154.048706, 15.0], [154.050507, 16.0], [154.052307, 10.0], [197.037201, 16.0], [197.039795, 47.0], [197.042404, 89.0], [197.045105, 127.0], [197.047699, 111.0], [197.050293, 66.0], [197.052902, 26.0], [197.060806, 15.0], [197.0634, 35.0], [197.066101, 57.0], [197.068695, 61.0], [197.071304, 43.0], [197.073898, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:10104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322889", "EXTRACTSCAN": "1350", "SCANS": "1350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5813900000-7932dbc7765cc9f7d228"}, "peaks": [[50.294399, 50.0], [52.105801, 45.0], [54.300999, 52.0], [54.348499, 45.0], [63.286598, 55.0], [83.937103, 63.0], [85.126701, 64.0], [91.912003, 131.0], [91.914703, 136.0], [98.758698, 64.0], [105.248497, 61.0], [105.464203, 56.0], [105.821404, 61.0], [108.821404, 61.0], [109.445198, 53.0], [111.519302, 58.0], [112.985802, 60.0], [113.0243, 62.0], [125.024399, 76.0], [130.2314, 78.0], [130.429993, 60.0], [130.5159, 67.0], [136.053802, 72.0], [146.527695, 62.0], [163.0401, 69.0], [169.014694, 144.0], [186.122406, 67.0], [202.450394, 72.0], [202.795105, 65.0], [226.597397, 68.0], [313.145111, 80.0], [322.104187, 74.0], [331.156799, 130.0], [332.814087, 69.0], [373.404602, 75.0], [493.207397, 999.0], [494.210785, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 176.0319 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322890", "EXTRACTSCAN": "1351", "SCANS": "1351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rj-9621000000-d09d79e7405acdac9854"}, "peaks": [[50.736801, 84.0], [57.195202, 77.0], [59.013199, 950.0], [62.4417, 102.0], [67.580399, 91.0], [71.013298, 553.0], [72.016502, 92.0], [78.958603, 155.0], [85.029099, 258.0], [87.008598, 604.0], [89.024101, 999.0], [91.913101, 101.0], [92.615303, 89.0], [95.013496, 129.0], [96.959801, 278.0], [96.969299, 988.0], [101.0242, 639.0], [101.182701, 114.0], [104.159203, 88.0], [106.018501, 88.0], [112.274399, 86.0], [113.024498, 916.0], [117.718697, 88.0], [119.035004, 405.0], [131.563293, 92.0], [139.558105, 115.0], [144.228897, 92.0], [152.766403, 100.0], [161.045593, 145.0], [172.435593, 117.0], [172.913803, 93.0], [176.042892, 167.0], [179.055893, 308.0], [188.729797, 98.0], [189.049606, 102.0], [198.917801, 160.0], [216.888306, 135.0], [216.928406, 365.0], [257.499207, 112.0], [290.047607, 111.0], [292.2164, 97.0], [293.087799, 501.0], [299.434692, 101.0], [337.078186, 271.0], [341.109314, 240.0], [376.798309, 108.0], [377.084106, 179.0], [380.245514, 109.0], [469.512787, 118.0], [517.141174, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 270.1464 Da; putative annotation: N/A; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322891", "EXTRACTSCAN": "1352", "SCANS": "1352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-7591000000-90c5548d623feffd62c0"}, "peaks": [[57.033199, 26.0], [59.012501, 752.0], [71.012497, 197.0], [72.991501, 36.0], [73.027901, 54.0], [83.012398, 51.0], [85.028099, 68.0], [87.007401, 34.0], [89.023003, 397.0], [91.799004, 112.0], [93.033401, 22.0], [95.012199, 23.0], [99.0438, 169.0], [101.023003, 261.0], [113.023003, 155.0], [119.033699, 177.0], [123.044098, 26.0], [125.022797, 21.0], [128.034195, 28.0], [131.034103, 26.0], [135.044205, 138.0], [137.023193, 86.0], [151.002396, 96.0], [161.023407, 82.0], [161.044907, 36.0], [165.127808, 63.0], [167.033798, 26.0], [179.033997, 42.0], [179.055496, 24.0], [189.128098, 58.0], [207.138504, 197.0], [209.117599, 543.0], [225.148804, 128.0], [227.127304, 23.0], [251.128906, 188.0], [269.139313, 999.0], [270.143188, 31.0], [275.128998, 51.0], [281.068207, 22.0], [287.055115, 40.0], [287.151794, 37.0], [293.14151, 22.0], [300.542603, 26.0], [301.034302, 128.0], [302.038513, 105.0], [303.041504, 85.0], [311.148987, 29.0], [389.183594, 23.0], [449.202911, 157.0], [588.753113, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 164.0479 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S01_neg_1:scan:751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322892", "EXTRACTSCAN": "1353", "SCANS": "1353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-1900000000-464111322a57e569dcf9"}, "peaks": [[59.013, 57.0], [67.866699, 26.0], [71.012901, 82.0], [72.992401, 64.0], [73.028397, 40.0], [80.964203, 30.0], [85.028603, 49.0], [86.365196, 27.0], [87.007896, 54.0], [89.023399, 90.0], [97.029099, 32.0], [101.023499, 100.0], [111.044403, 60.0], [113.024002, 31.0], [122.036499, 497.0], [123.043999, 33.0], [125.023804, 33.0], [125.059601, 29.0], [137.023499, 39.0], [137.059998, 999.0], [137.071899, 46.0], [151.0392, 37.0], [151.0755, 34.0], [163.059998, 71.0], [181.050201, 737.0], [181.070908, 228.0], [220.684692, 82.0], [299.11499, 38.0], [345.062988, 44.0], [345.105591, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 260.214 Da; putative annotation: N/A; putative formula: C18H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:01_Blank_st_1:scan:5019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322893", "EXTRACTSCAN": "1354", "SCANS": "1354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-fc9d304cfa0626924b34"}, "peaks": [[55.815102, 23.0], [58.929298, 24.0], [72.512001, 25.0], [72.658203, 29.0], [114.421204, 28.0], [121.960701, 27.0], [122.037201, 55.0], [123.044998, 267.0], [151.039993, 999.0], [175.034393, 24.0], [186.391098, 24.0], [217.089005, 24.0], [252.986099, 26.0], [275.202515, 30.0], [281.527405, 26.0], [350.9021, 30.0], [365.965393, 23.0], [373.594788, 24.0], [429.213013, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 348.1229 Da; putative annotation: N/A; putative formula: C12H16N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096895_n:scan:603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322894", "EXTRACTSCAN": "1355", "SCANS": "1355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9340000000-0970a2d09d1ab830b606"}, "peaks": [[59.012299, 573.0], [68.144203, 184.0], [71.012199, 602.0], [77.064102, 175.0], [82.698502, 171.0], [86.362801, 177.0], [89.023003, 618.0], [90.109596, 201.0], [101.022797, 180.0], [113.022598, 196.0], [119.033897, 203.0], [179.055298, 314.0], [180.446198, 217.0], [200.298294, 221.0], [216.647995, 193.0], [271.097412, 999.0], [376.990204, 213.0], [485.779114, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2`-Deoxyinosine (delta mass: 274.0691 Da; putative annotation: N/A; putative formula: C14H15N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_10_HILICneg:scan:4688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322895", "EXTRACTSCAN": "1356", "SCANS": "1356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1790020000-06258a394cc7b77041a6"}, "peaks": [[56.914101, 15.0], [76.654099, 14.0], [81.394501, 15.0], [94.756599, 14.0], [96.960297, 60.0], [135.031494, 704.0], [145.871002, 16.0], [161.046997, 76.0], [177.404694, 14.0], [251.078995, 999.0], [525.149414, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 134.0491 Da; putative annotation: N/A; putative formula: C5H11O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:4166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322896", "EXTRACTSCAN": "1357", "SCANS": "1357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mdr-9601000000-1ee490aa4a2fdebcd9f2"}, "peaks": [[55.018101, 21.0], [57.0336, 16.0], [58.005402, 136.0], [59.013199, 965.0], [71.013298, 885.0], [71.017502, 17.0], [72.992599, 153.0], [73.0289, 44.0], [77.693398, 13.0], [83.013397, 33.0], [85.029198, 177.0], [87.008698, 72.0], [89.0242, 999.0], [95.013702, 56.0], [101.0177, 25.0], [101.024399, 437.0], [104.618896, 11.0], [113.024498, 249.0], [116.361, 11.0], [117.019302, 14.0], [119.034897, 401.0], [121.040703, 286.0], [131.034805, 46.0], [133.050903, 16.0], [143.034805, 84.0], [149.045395, 48.0], [151.061295, 305.0], [157.361298, 15.0], [161.045593, 151.0], [179.056107, 661.0], [222.845993, 12.0], [253.083099, 52.0], [313.114105, 659.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CATECHIN (delta mass: 132.092 Da; putative annotation: N/A; putative formula: C4H13N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096905_n:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322897", "EXTRACTSCAN": "1358", "SCANS": "1358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0490000000-37a5832fb0727659f18c"}, "peaks": [[59.012299, 13.0], [99.043503, 11.0], [109.028297, 65.0], [123.0439, 34.0], [125.023102, 98.0], [137.023193, 111.0], [149.023193, 18.0], [150.031204, 19.0], [151.039001, 46.0], [153.054596, 27.0], [161.059692, 24.0], [163.038605, 16.0], [165.018402, 42.0], [165.054794, 66.0], [167.033798, 23.0], [179.034393, 63.0], [187.0392, 22.0], [188.046997, 11.0], [195.065796, 22.0], [203.071106, 76.0], [205.0504, 62.0], [225.075302, 11.0], [227.071793, 14.0], [245.082108, 188.0], [247.061707, 12.0], [289.072296, 999.0], [421.1138, 27.0], [421.163208, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoiberin CollisionEnergy:205060 (delta mass: 342.1173 Da; putative annotation: N/A; putative formula: C23H19OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "764.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322898", "EXTRACTSCAN": "1359", "SCANS": "1359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000100000-fa43262b56e0c7bcee03"}, "peaks": [[54.6301, 14.0], [59.388302, 13.0], [61.3382, 15.0], [63.961399, 22.0], [68.023903, 16.0], [71.625198, 14.0], [74.989899, 271.0], [75.274696, 13.0], [79.956299, 159.0], [80.487602, 15.0], [80.964203, 27.0], [84.931099, 14.0], [85.028503, 15.0], [92.8769, 13.0], [95.951103, 702.0], [96.959, 999.0], [97.065697, 16.0], [114.383102, 13.0], [114.776398, 14.0], [116.016403, 16.0], [120.3004, 13.0], [140.972, 15.0], [148.168106, 14.0], [164.001602, 16.0], [173.3806, 13.0], [176.931396, 12.0], [183.1922, 13.0], [195.973801, 65.0], [259.012787, 38.0], [271.799286, 16.0], [273.660889, 15.0], [278.400787, 13.0], [303.460205, 29.0], [358.026886, 107.0], [365.316895, 18.0], [376.256897, 17.0], [397.454498, 13.0], [422.025085, 394.0], [559.716492, 16.0], [591.260925, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 688.2599 Da; putative annotation: N/A; putative formula: C24H46N6O13P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1015.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:8006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322899", "EXTRACTSCAN": "1360", "SCANS": "1360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1249010000-520a4bdf707491725aed"}, "peaks": [[59.013199, 23.0], [71.013298, 15.0], [83.049698, 103.0], [89.024002, 19.0], [101.024101, 10.0], [109.029297, 39.0], [119.034798, 11.0], [121.029404, 145.0], [147.045105, 50.0], [161.060699, 10.0], [179.071304, 60.0], [203.071396, 28.0], [205.086899, 491.0], [206.090195, 55.0], [325.108093, 88.0], [326.111389, 16.0], [327.12381, 999.0], [328.127106, 176.0], [507.186798, 127.0], [508.190704, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 260.0951 Da; putative annotation: N/A; putative formula: C17H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M2-0803-NEG:scan:1656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322900", "EXTRACTSCAN": "1361", "SCANS": "1361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1190010000-1131e614b60f99499e5c"}, "peaks": [[78.962097, 16.0], [96.973198, 181.0], [138.985001, 33.0], [168.997101, 49.0], [199.009293, 90.0], [223.009293, 10.0], [259.03241, 999.0], [519.072571, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 175.0637 Da; putative annotation: N/A; putative formula: C10H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_03:scan:3092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322901", "EXTRACTSCAN": "1362", "SCANS": "1362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0900000000-57dcd5c7893148a9adf5"}, "peaks": [[128.049393, 65.0], [130.065308, 999.0], [130.075302, 22.0], [174.043106, 13.0], [174.055496, 890.0], [192.981003, 11.0], [305.489685, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2`-Deoxyinosine (delta mass: 83.9616 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_3_HILICneg:scan:4765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322902", "EXTRACTSCAN": "1363", "SCANS": "1363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0791000000-2b91c160365a4381d23e"}, "peaks": [[45.6521, 16.0], [61.988701, 23.0], [73.912598, 16.0], [79.958099, 20.0], [80.965401, 22.0], [108.232803, 16.0], [124.007401, 41.0], [125.873802, 34.0], [132.822998, 16.0], [135.031403, 701.0], [152.565704, 15.0], [160.842407, 37.0], [161.047302, 70.0], [251.078796, 999.0], [252.079102, 21.0], [262.965088, 30.0], [314.990814, 17.0], [321.0867, 17.0], [334.991791, 47.0], [335.124512, 99.0], [335.195587, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 624.206 Da; putative annotation: N/A; putative formula: C43H32N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1247.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322903", "EXTRACTSCAN": "1364", "SCANS": "1364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0400009000-1b173498de60e2061b76"}, "peaks": [[113.023598, 30.0], [125.023499, 14.0], [133.028503, 39.0], [135.044296, 43.0], [161.023407, 429.0], [162.026794, 19.0], [173.5466, 33.0], [179.033997, 23.0], [315.107697, 17.0], [461.165588, 122.0], [623.197388, 999.0], [624.200989, 139.0], [769.252991, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglycylglycine (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:91", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322904", "EXTRACTSCAN": "1365", "SCANS": "1365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9600000000-b3844976aabc042c6a6c"}, "peaks": [[58.029499, 38.0], [70.0298, 26.0], [73.040703, 13.0], [74.024696, 491.0], [87.056297, 999.0], [88.040298, 45.0], [98.024597, 66.0], [99.056198, 11.0], [102.055901, 10.0], [113.0355, 12.0], [115.087601, 13.0], [116.071602, 19.0], [128.035294, 18.0], [129.066895, 136.0], [129.103302, 78.0], [131.046097, 26.0], [141.066895, 34.0], [141.103302, 64.0], [145.061707, 21.0], [155.082596, 20.0], [159.077606, 13.0], [173.056702, 461.0], [173.092896, 212.0], [185.056793, 32.0], [203.0681, 34.0], [203.103699, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 132.0422 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-2-444-4b-S_IR02_rerun_213:scan:5129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322905", "EXTRACTSCAN": "1366", "SCANS": "1366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-2692b76d21f0791053da"}, "peaks": [[70.028397, 15.0], [72.0075, 11.0], [95.023804, 20.0], [111.018898, 25.0], [113.034302, 211.0], [114.018303, 136.0], [131.044998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 166.0952 Da; putative annotation: N/A; putative formula: C6H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:1536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322906", "EXTRACTSCAN": "1367", "SCANS": "1367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-9700000000-dc0f4e0d057d4930f9b6"}, "peaks": [[57.033501, 90.0], [57.033901, 135.0], [57.034302, 123.0], [59.013302, 114.0], [71.012299, 215.0], [71.012901, 387.0], [71.013397, 538.0], [71.014, 457.0], [71.014603, 275.0], [71.015099, 105.0], [72.992104, 128.0], [72.992699, 193.0], [72.993301, 181.0], [72.993896, 111.0], [75.0075, 89.0], [75.008202, 142.0], [75.008797, 148.0], [75.009399, 96.0], [85.027603, 253.0], [85.028397, 511.0], [85.029099, 778.0], [85.0298, 749.0], [85.030602, 474.0], [85.031303, 219.0], [87.008202, 124.0], [87.009003, 137.0], [87.009804, 93.0], [95.012802, 144.0], [95.013702, 196.0], [95.014603, 160.0], [95.015503, 94.0], [99.007004, 100.0], [99.008003, 170.0], [99.008904, 205.0], [99.009804, 149.0], [113.0205, 88.0], [113.021599, 312.0], [113.022697, 645.0], [113.023903, 999.0], [113.025002, 995.0], [113.026199, 640.0], [113.027298, 306.0], [121.101601, 112.0], [121.102898, 111.0], [165.087708, 286.0], [165.089706, 534.0], [165.091705, 765.0], [165.093704, 672.0], [165.095703, 411.0], [165.097702, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of octopamine - 30.0 eV (delta mass: 25.9798 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:2234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322907", "EXTRACTSCAN": "1368", "SCANS": "1368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-7364451cea443b6a309d"}, "peaks": [[50.003799, 12.0], [59.014, 64.0], [79.957603, 48.0], [106.066498, 459.0], [108.045998, 15.0], [116.051003, 12.0], [130.993103, 65.0], [134.007599, 18.0], [134.025299, 36.0], [134.0616, 999.0], [136.077393, 15.0], [150.056503, 22.0], [163.028198, 61.0], [177.904007, 29.0], [177.948196, 14.0], [177.9646, 81.0], [177.997101, 17.0], [178.006897, 23.0], [178.016006, 48.0], [178.026001, 17.0], [178.034698, 22.0], [178.051605, 427.0], [178.061295, 16.0], [178.071594, 27.0], [178.087906, 36.0], [178.096603, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 146.0503 Da; putative annotation: N/A; putative formula: C6H11O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_GA9_01_3300:scan:289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322908", "EXTRACTSCAN": "1369", "SCANS": "1369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0402935000-4b39e4b049f271249c65"}, "peaks": [[108.020302, 65.0], [113.026802, 47.0], [122.035797, 58.0], [145.029694, 472.0], [163.036804, 52.0], [189.103104, 43.0], [239.496704, 42.0], [299.185089, 44.0], [313.149994, 33.0], [325.088287, 51.0], [331.154785, 220.0], [431.21579, 257.0], [475.195587, 97.0], [493.206909, 999.0], [593.26709, 383.0], [594.262512, 98.0], [639.225098, 361.0], [639.258118, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 360.1538 Da; putative annotation: N/A; putative formula: C17H31O2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_GC11_01_3038:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322909", "EXTRACTSCAN": "1370", "SCANS": "1370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-453f0d4efb88243b3c27"}, "peaks": [[83.051201, 12.0], [109.028999, 32.0], [121.0289, 38.0], [135.046906, 15.0], [147.042999, 21.0], [203.074203, 11.0], [205.087006, 78.0], [237.115997, 123.0], [249.106903, 16.0], [325.108398, 12.0], [327.122406, 31.0], [357.13269, 66.0], [358.136505, 44.0], [359.150299, 999.0], [360.159088, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 296.2242 Da; putative annotation: N/A; putative formula: C20H28N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_RC5_01_3163:scan:489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322910", "EXTRACTSCAN": "1371", "SCANS": "1371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-05080752e1bafa016db1"}, "peaks": [[183.006607, 22.0], [197.025803, 31.0], [297.87149, 13.0], [323.166595, 22.0], [325.186798, 999.0], [326.188507, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322911", "EXTRACTSCAN": "1372", "SCANS": "1372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1900000000-2f20d91c4f62b60ef5b0"}, "peaks": [[58.028198, 33.0], [76.193497, 31.0], [76.345802, 31.0], [79.9561, 227.0], [85.234596, 35.0], [96.958504, 81.0], [121.028397, 71.0], [122.035896, 69.0], [123.0075, 81.0], [131.188599, 36.0], [138.031097, 125.0], [140.879898, 35.0], [142.878906, 34.0], [153.055099, 142.0], [166.997498, 131.0], [182.021393, 999.0], [182.057205, 370.0], [191.367798, 37.0], [193.533401, 35.0], [197.044907, 799.0], [197.0811, 317.0], [235.721497, 33.0], [242.159897, 40.0], [256.374603, 34.0], [277.039001, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 234.0484 Da; putative annotation: N/A; putative formula: C7H10N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322912", "EXTRACTSCAN": "1373", "SCANS": "1373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9212000000-0ade4109fd5c2c8392f0"}, "peaks": [[53.615002, 14.0], [83.2603, 18.0], [87.008598, 999.0], [87.014, 39.0], [92.063904, 20.0], [93.039101, 17.0], [98.0606, 19.0], [106.516899, 16.0], [119.034897, 75.0], [121.439102, 20.0], [155.537598, 18.0], [170.045502, 234.0], [233.042007, 99.0], [250.317307, 17.0], [290.089386, 29.0], [308.098694, 269.0], [351.646088, 20.0], [443.267792, 18.0], [462.093689, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indolelactic acid (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:6310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322913", "EXTRACTSCAN": "1374", "SCANS": "1374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rl4-0910000000-06150bcbd8a374e612a2"}, "peaks": [[82.0317, 155.0], [98.023201, 38.0], [100.037201, 76.0], [102.7323, 51.0], [103.054199, 148.0], [116.049797, 571.0], [118.067001, 28.0], [128.047501, 279.0], [128.056305, 57.0], [129.058899, 58.0], [130.066605, 575.0], [140.055099, 60.0], [142.063095, 527.0], [147.044601, 504.0], [156.045303, 87.0], [157.048904, 64.0], [157.554199, 16.0], [158.060501, 999.0], [164.070908, 743.0], [186.052994, 362.0], [186.083694, 35.0], [186.100998, 35.0], [204.063705, 678.0], [248.054993, 80.0], [248.092896, 380.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 76.0159 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322914", "EXTRACTSCAN": "1375", "SCANS": "1375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9102000000-c5bbb0b5066b45c914e2"}, "peaks": [[59.012699, 49.0], [71.012802, 42.0], [72.991997, 23.0], [75.007698, 999.0], [89.0233, 103.0], [101.023399, 30.0], [113.023399, 25.0], [119.033997, 52.0], [131.033997, 14.0], [143.034302, 17.0], [161.044296, 17.0], [179.055298, 76.0], [216.6745, 11.0], [341.108307, 317.0], [371.120697, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Allantoic acid (delta mass: 176.0542 Da; putative annotation: N/A; putative formula: C4H8N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:1298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322915", "EXTRACTSCAN": "1376", "SCANS": "1376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-78762f1319d4fc91c1c1"}, "peaks": [[72.008003, 44.0], [89.0345, 338.0], [115.013901, 48.0], [132.040405, 999.0], [158.019806, 11.0], [175.046494, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 119.9593 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.995000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322916", "EXTRACTSCAN": "1377", "SCANS": "1377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-5900000000-004dd236bd5c1d1b1082"}, "peaks": [[51.2061, 12.0], [55.356701, 15.0], [57.711498, 16.0], [59.013599, 111.0], [63.988899, 14.0], [64.033096, 15.0], [71.013603, 66.0], [72.992996, 195.0], [73.029404, 21.0], [85.029404, 27.0], [89.0243, 126.0], [96.959999, 506.0], [101.0243, 57.0], [103.003601, 170.0], [112.531898, 17.0], [113.0243, 244.0], [124.9916, 70.0], [129.019394, 35.0], [131.034805, 98.0], [133.014404, 27.0], [157.014297, 23.0], [163.024796, 39.0], [175.024796, 51.0], [176.935898, 18.0], [193.017303, 35.0], [193.021606, 16.0], [193.035202, 999.0], [208.3927, 17.0], [223.624405, 22.0], [239.114807, 47.0], [252.845795, 17.0], [269.007599, 46.0], [312.998108, 120.0], [313.041199, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid (delta mass: 244.1667 Da; putative annotation: N/A; putative formula: C13H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322917", "EXTRACTSCAN": "1378", "SCANS": "1378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900100000-cd0a048958545d8ae377"}, "peaks": [[97.064201, 78.0], [123.080002, 37.0], [125.095596, 999.0], [143.1064, 14.0], [169.085693, 11.0], [187.096497, 952.0], [261.134308, 195.0], [431.228485, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 102.0311 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-2-E100_IR002__087:scan:5058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322918", "EXTRACTSCAN": "1379", "SCANS": "1379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1900000000-b04ae243462a7e0f7fdd"}, "peaks": [[59.012199, 88.0], [70.028198, 41.0], [71.023499, 12.0], [72.0075, 16.0], [80.189102, 11.0], [92.505302, 11.0], [95.023399, 127.0], [98.0233, 16.0], [111.018303, 22.0], [113.034103, 483.0], [113.041702, 19.0], [114.017998, 272.0], [131.0448, 999.0], [233.154205, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 361.0769 Da; putative annotation: N/A; putative formula: C13H11N7O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "638.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:10682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322919", "EXTRACTSCAN": "1380", "SCANS": "1380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0980000000-7308d50c31fa6677e378"}, "peaks": [[83.930702, 42.0], [85.946404, 14.0], [99.925598, 38.0], [100.933601, 16.0], [101.941704, 10.0], [107.050003, 68.0], [121.029297, 294.0], [127.112602, 466.0], [129.128098, 19.0], [134.037201, 999.0], [134.048203, 20.0], [135.044907, 59.0], [147.008606, 96.0], [159.962402, 23.0], [165.018997, 11.0], [177.972397, 12.0], [187.957108, 20.0], [203.952194, 103.0], [204.960205, 29.0], [205.160004, 56.0], [205.946594, 15.0], [205.967697, 286.0], [212.051193, 56.0], [214.067596, 31.0], [221.962799, 36.0], [230.061295, 15.0], [232.077393, 98.0], [233.154907, 109.0], [247.942398, 80.0], [248.950302, 19.0], [249.931198, 15.0], [249.957794, 165.0], [277.145111, 942.0], [316.077515, 34.0], [318.093414, 22.0], [342.186005, 20.0], [360.067902, 15.0], [362.083588, 28.0], [378.075714, 12.0], [490.204193, 114.0], [638.22113, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 235.1533 Da; putative annotation: N/A; putative formula: C9H21N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322920", "EXTRACTSCAN": "1381", "SCANS": "1381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-0b35f962f23b16b5af7d"}, "peaks": [[70.029198, 25.0], [72.008499, 22.0], [95.024101, 47.0], [113.034599, 307.0], [114.018501, 175.0], [129.011398, 12.0], [131.044998, 999.0], [131.062302, 17.0], [132.048294, 12.0], [173.539703, 120.0], [299.09729, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 120.0575 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060120:scan:1310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322921", "EXTRACTSCAN": "1382", "SCANS": "1382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-24ea93136128653c7316"}, "peaks": [[72.822601, 11.0], [75.205597, 10.0], [85.029503, 108.0], [86.868797, 11.0], [90.265198, 11.0], [95.013802, 114.0], [99.008598, 12.0], [101.668404, 12.0], [103.003601, 28.0], [108.437698, 10.0], [108.502403, 11.0], [113.0243, 999.0], [117.018898, 12.0], [131.338196, 10.0], [131.421494, 12.0], [131.459702, 17.0], [131.470093, 36.0], [131.477905, 36.0], [131.486298, 27.0], [131.490799, 27.0], [131.496399, 29.0], [131.501205, 30.0], [131.505707, 13.0], [131.567795, 12.0], [137.400803, 10.0], [157.013107, 12.0], [162.089905, 11.0], [166.032898, 66.0], [175.024506, 713.0], [180.023697, 10.0], [183.457306, 10.0], [198.668396, 15.0], [235.832199, 10.0], [251.577393, 11.0], [277.071289, 39.0], [277.144012, 20.0], [285.635406, 11.0], [292.074707, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tryptophol (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060153:scan:935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322922", "EXTRACTSCAN": "1383", "SCANS": "1383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-6206673bc900baf71a48"}, "peaks": [[58.446201, 17.0], [79.957497, 12.0], [80.965401, 24.0], [96.960197, 33.0], [130.065994, 11.0], [131.476898, 11.0], [131.492996, 12.0], [131.501404, 17.0], [160.076706, 999.0], [161.080002, 99.0], [210.023193, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 247.0843 Da; putative annotation: N/A; putative formula: C13H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322923", "EXTRACTSCAN": "1384", "SCANS": "1384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9600000000-b07e336739e93b16b8ba"}, "peaks": [[58.004299, 11.0], [59.012299, 457.0], [69.032997, 29.0], [71.012299, 822.0], [72.991501, 18.0], [73.027901, 74.0], [81.033096, 50.0], [83.012398, 40.0], [85.028, 101.0], [87.007202, 21.0], [89.022903, 999.0], [95.012398, 24.0], [97.028099, 92.0], [99.007401, 40.0], [101.023003, 289.0], [111.007401, 19.0], [113.023003, 221.0], [115.038696, 15.0], [119.033798, 34.0], [125.023102, 341.0], [131.033905, 276.0], [135.044907, 11.0], [139.039001, 13.0], [143.033905, 70.0], [149.044403, 241.0], [159.028503, 25.0], [161.044495, 392.0], [173.044495, 19.0], [175.039001, 22.0], [188.055603, 42.0], [189.054703, 14.0], [191.055496, 95.0], [205.034897, 16.0], [233.066406, 79.0], [293.087585, 192.0], [358.060699, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 310.2513 Da; putative annotation: N/A; putative formula: C19H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:4267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322924", "EXTRACTSCAN": "1385", "SCANS": "1385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-8983000000-fa39f0d00ec4fb80902d"}, "peaks": [[50.142101, 15.0], [53.7355, 16.0], [58.337799, 15.0], [59.012199, 231.0], [59.014702, 18.0], [62.310699, 14.0], [67.347603, 16.0], [70.910103, 15.0], [71.012199, 211.0], [71.015503, 21.0], [73.028, 20.0], [73.4645, 16.0], [85.027901, 36.0], [87.007301, 73.0], [89.022903, 455.0], [91.863701, 24.0], [91.8685, 18.0], [95.012604, 29.0], [99.755997, 17.0], [101.023003, 232.0], [112.984299, 35.0], [113.022903, 159.0], [119.0336, 202.0], [121.467201, 17.0], [131.033493, 29.0], [143.033798, 69.0], [161.044693, 62.0], [174.9552, 408.0], [179.055298, 159.0], [236.106903, 16.0], [242.9431, 125.0], [261.847198, 19.0], [279.388214, 19.0], [281.248413, 999.0], [295.263611, 60.0], [307.529694, 20.0], [310.930695, 50.0], [323.098785, 146.0], [341.108887, 366.0], [434.473602, 21.0], [605.354187, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Raffinose (delta mass: 132.055 Da; putative annotation: N/A; putative formula: C5H4N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085520:20190429-ZJM-N-ZJM-1:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322925", "EXTRACTSCAN": "1386", "SCANS": "1386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0300097000-54c0fac1e2a695aa2dae"}, "peaks": [[113.035301, 50.0], [114.020302, 28.0], [131.045502, 276.0], [179.055298, 34.0], [221.065704, 30.0], [293.099213, 18.0], [323.098297, 18.0], [341.110199, 28.0], [503.161896, 999.0], [504.170288, 15.0], [633.128601, 15.0], [635.118286, 13.0], [635.166321, 15.0], [635.21637, 751.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 476.1309 Da; putative annotation: N/A; putative formula: C22H23N8O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN12d:scan:6348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322926", "EXTRACTSCAN": "1387", "SCANS": "1387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-5a166a87ca2ce34b685c"}, "peaks": [[72.991402, 22.0], [83.012199, 10.0], [85.027802, 205.0], [101.022598, 13.0], [111.007202, 999.0], [129.017807, 129.0], [137.022995, 15.0], [154.997101, 202.0], [173.007797, 354.0], [189.054199, 11.0], [193.049393, 40.0], [281.066406, 13.0], [475.125702, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 610.2894 Da; putative annotation: N/A; putative formula: C25H48N4O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "819.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl5:scan:9336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322927", "EXTRACTSCAN": "1388", "SCANS": "1388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2290000000-aac431c35387545d7425"}, "peaks": [[61.9865, 10.0], [84.020103, 11.0], [85.027802, 251.0], [129.017395, 28.0], [133.012894, 19.0], [147.028305, 17.0], [179.034103, 10.0], [191.018402, 217.0], [209.029205, 999.0], [279.231201, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid (delta mass: 312.2242 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A5_Hilic_neg:scan:652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322928", "EXTRACTSCAN": "1389", "SCANS": "1389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900000000-2f7285c595d689e80f23"}, "peaks": [[61.9884, 16.0], [97.064796, 67.0], [113.0942, 14.0], [123.079697, 23.0], [125.096497, 999.0], [135.023102, 12.0], [139.110397, 14.0], [143.109207, 40.0], [145.041901, 12.0], [147.040695, 12.0], [155.106995, 30.0], [157.088898, 10.0], [169.087296, 175.0], [169.125504, 31.0], [170.115906, 11.0], [171.102203, 103.0], [172.059799, 16.0], [181.121597, 14.0], [183.133194, 14.0], [185.1194, 12.0], [187.097, 889.0], [197.119995, 25.0], [199.130707, 64.0], [201.106293, 46.0], [209.119202, 16.0], [211.133804, 79.0], [265.1539, 23.0], [275.196686, 10.0], [293.173096, 14.0], [293.18219, 16.0], [293.208099, 52.0], [309.209991, 11.0], [311.216797, 18.0], [311.237701, 14.0], [329.228394, 86.0], [340.225189, 30.0], [367.277802, 12.0], [401.322815, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenethyl alcohol (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0020_MX746106_negBA_66-066:scan:132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322929", "EXTRACTSCAN": "1390", "SCANS": "1390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-4ce8b9545b0e98f4f0f6"}, "peaks": [[53.037399, 21.0], [79.954002, 54.0], [93.031998, 31.0], [106.0429, 121.0], [107.0485, 59.0], [119.0467, 120.0], [135.038696, 17.0], [137.059494, 999.0], [217.014206, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100821 Vitexin-2''-O-rhamnoside|Vitx-2pp-Rha|2-O-Rhamnosylvitexin|Apigenin-8-C-glucoside-2'-rhamnoside|Vitexin-4'-Rhamnoside (delta mass: 578.1648 Da; putative annotation: N/A; putative formula: C28H26N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1155.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322930", "EXTRACTSCAN": "1391", "SCANS": "1391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0191150000-196106ddb71cf2421556"}, "peaks": [[92.1791, 14.0], [117.033203, 84.0], [125.023003, 39.0], [131.012894, 11.0], [161.023499, 13.0], [173.023605, 51.0], [175.002701, 62.0], [269.04541, 14.0], [281.046295, 14.0], [282.053009, 11.0], [283.060913, 57.0], [293.045807, 999.0], [294.049103, 126.0], [311.056793, 115.0], [312.059387, 16.0], [323.054108, 12.0], [341.066315, 13.0], [413.088013, 198.0], [414.091187, 29.0], [457.116302, 12.0], [577.156921, 566.0], [578.159485, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 347.0593 Da; putative annotation: N/A; putative formula: C13H18NO6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:1760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322931", "EXTRACTSCAN": "1392", "SCANS": "1392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-8019000000-453f7db770fdf6f91a1d"}, "peaks": [[78.957497, 999.0], [96.968102, 79.0], [150.040894, 21.0], [150.978394, 11.0], [167.019806, 16.0], [210.999603, 168.0], [222.982498, 18.0], [277.921387, 12.0], [321.07019, 10.0], [346.052887, 63.0], [347.039398, 40.0], [362.048492, 954.0], [363.050507, 23.0], [523.712524, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dAMP CollisionEnergy:102040 (delta mass: 67.9886 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_A7_n:scan:20", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322932", "EXTRACTSCAN": "1393", "SCANS": "1393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003s-9805000000-72fa7d50d5785fe47405"}, "peaks": [[54.213299, 19.0], [55.844101, 19.0], [59.051998, 19.0], [62.180401, 19.0], [67.503998, 27.0], [68.129402, 20.0], [75.769402, 23.0], [78.957802, 999.0], [81.486298, 24.0], [83.972099, 24.0], [85.945, 22.0], [87.563004, 24.0], [87.614098, 22.0], [92.3274, 25.0], [93.300102, 22.0], [96.968498, 393.0], [106.928299, 23.0], [134.046402, 578.0], [136.501099, 24.0], [147.920807, 31.0], [149.936203, 55.0], [150.1866, 23.0], [176.995605, 203.0], [193.926193, 25.0], [195.006195, 592.0], [235.716599, 28.0], [254.619995, 29.0], [294.621185, 31.0], [306.0401, 27.0], [330.062103, 934.0], [334.446808, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 118.0417 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322933", "EXTRACTSCAN": "1394", "SCANS": "1394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9413000000-fb4ab3f86a13bf52bdd4"}, "peaks": [[57.032501, 46.0], [57.0345, 399.0], [57.696098, 73.0], [58.742802, 50.0], [59.011501, 78.0], [59.013901, 884.0], [68.996002, 72.0], [70.797897, 60.0], [71.013802, 280.0], [73.029503, 229.0], [78.9589, 160.0], [84.032204, 62.0], [85.0298, 116.0], [86.582001, 73.0], [89.024399, 243.0], [91.460197, 205.0], [101.0243, 240.0], [113.024696, 138.0], [119.034897, 106.0], [123.045303, 116.0], [135.045502, 617.0], [161.082901, 86.0], [179.843201, 73.0], [243.100494, 90.0], [265.542786, 83.0], [280.210785, 83.0], [297.098114, 172.0], [315.109314, 999.0], [323.135101, 106.0], [357.117706, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 180.0423 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN24b:scan:9200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322934", "EXTRACTSCAN": "1395", "SCANS": "1395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-2adb5563b6f43cd15463"}, "peaks": [[72.991402, 33.0], [83.012398, 12.0], [85.027901, 179.0], [96.958504, 22.0], [101.022697, 18.0], [111.007202, 999.0], [117.017799, 25.0], [129.017899, 75.0], [135.043594, 31.0], [154.997299, 206.0], [173.007904, 299.0], [173.023102, 12.0], [179.0336, 28.0], [191.0186, 254.0], [353.199493, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 46.4011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:3034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322935", "EXTRACTSCAN": "1396", "SCANS": "1396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005c-1394000000-94da6ed88771fd950632"}, "peaks": [[59.012402, 165.0], [66.198898, 12.0], [71.012299, 43.0], [73.028099, 18.0], [75.043701, 20.0], [89.022903, 138.0], [101.023003, 54.0], [113.0233, 39.0], [119.033501, 65.0], [125.095703, 10.0], [131.033493, 13.0], [141.016006, 226.0], [143.033997, 34.0], [149.044693, 12.0], [161.0448, 48.0], [179.055603, 225.0], [223.019104, 11.0], [229.195099, 12.0], [277.218506, 19.0], [279.232086, 949.0], [283.24469, 48.0], [283.265198, 999.0], [284.267303, 48.0], [305.251007, 23.0], [327.232086, 96.0], [341.108185, 811.0], [342.111115, 36.0], [343.172913, 20.0], [387.257294, 22.0], [387.292206, 41.0], [387.312805, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 578.3447 Da; putative annotation: N/A; putative formula: C37H46N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RZM_BESC-360-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run652:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322936", "EXTRACTSCAN": "1397", "SCANS": "1397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500060000-431f6516108d4c9f504a"}, "peaks": [[55.626801, 52.0], [59.0131, 557.0], [64.0299, 42.0], [71.013199, 358.0], [71.226997, 53.0], [72.992599, 83.0], [85.287598, 53.0], [89.024101, 491.0], [101.024399, 157.0], [113.024597, 96.0], [119.034798, 185.0], [130.250107, 56.0], [131.051498, 54.0], [136.709198, 50.0], [170.482193, 52.0], [179.056503, 356.0], [517.317383, 143.0], [535.327393, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 92.0195 Da; putative annotation: N/A; putative formula: C6H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322937", "EXTRACTSCAN": "1398", "SCANS": "1398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009300000-f70f654e8c16e73a7f8c"}, "peaks": [[160.037598, 17.0], [183.011795, 32.0], [184.018906, 17.0], [240.001694, 13.0], [289.058197, 13.0], [325.185699, 999.0], [417.209198, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 89.0706 Da; putative annotation: N/A; putative formula: CH7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:4704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322938", "EXTRACTSCAN": "1399", "SCANS": "1399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9330000000-c79240035f2a91d84760"}, "peaks": [[51.950001, 27.0], [51.952599, 21.0], [57.033901, 37.0], [58.005402, 115.0], [59.013199, 775.0], [60.016399, 82.0], [67.634003, 19.0], [71.013397, 873.0], [72.0168, 121.0], [72.992699, 163.0], [83.013496, 37.0], [85.029297, 151.0], [86.0327, 39.0], [87.003197, 48.0], [87.008499, 999.0], [88.011902, 219.0], [88.040199, 75.0], [89.0186, 44.0], [89.0242, 829.0], [90.027496, 137.0], [92.988998, 21.0], [95.013901, 68.0], [99.044998, 84.0], [101.024399, 312.0], [102.027603, 45.0], [113.024498, 289.0], [114.027702, 71.0], [119.035004, 348.0], [120.038399, 68.0], [131.035294, 33.0], [132.038895, 23.0], [143.035004, 60.0], [149.044998, 34.0], [161.045303, 52.0], [161.133408, 110.0], [162.049103, 28.0], [162.136505, 152.0], [179.056198, 183.0], [180.059097, 43.0], [188.116302, 41.0], [205.123398, 311.0], [206.126801, 567.0], [245.271194, 21.0], [249.113495, 372.0], [250.116592, 763.0], [316.317902, 22.0], [341.108887, 424.0], [407.481903, 24.0], [430.179504, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 416.3295 Da; putative annotation: N/A; putative formula: C27H44O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A3:scan:1809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322939", "EXTRACTSCAN": "1400", "SCANS": "1400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9311400000-22d8123afd8e6d2961d3"}, "peaks": [[50.685101, 99.0], [59.013199, 466.0], [61.049, 129.0], [70.983803, 118.0], [71.013298, 432.0], [89.0242, 824.0], [90.3983, 159.0], [91.918297, 181.0], [100.055702, 110.0], [101.024597, 224.0], [113.024597, 198.0], [119.035599, 209.0], [168.911606, 132.0], [193.043304, 139.0], [225.402206, 139.0], [298.449188, 147.0], [352.185486, 147.0], [391.340088, 143.0], [396.253693, 134.0], [408.610687, 144.0], [415.322601, 999.0], [474.115509, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 57.9596 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240901_NEG_B1:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322940", "EXTRACTSCAN": "1401", "SCANS": "1401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-08e7856703b1533940fd"}, "peaks": [[85.0662, 59.0], [113.061302, 57.0], [115.040497, 202.0], [115.0504, 13.0], [131.072098, 26.0], [136.933395, 37.0], [157.051605, 37.0], [164.928207, 64.0], [172.986206, 13.0], [175.047699, 19.0], [175.061905, 999.0], [186.873901, 24.0], [188.883499, 12.0], [204.885895, 18.0], [214.913803, 46.0], [232.925705, 67.0], [233.021805, 18.0], [233.156204, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 168.0407 Da; putative annotation: N/A; putative formula: C2H9N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:159_p15_24h_VC_UR_Claudia_r1_DDA_NEG:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322941", "EXTRACTSCAN": "1402", "SCANS": "1402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-0900000000-60f9f9e96694fceebb60"}, "peaks": [[85.029602, 90.0], [85.292999, 15.0], [93.474701, 11.0], [93.487701, 12.0], [95.013901, 68.0], [103.0037, 25.0], [108.021599, 18.0], [113.024399, 731.0], [123.044899, 42.0], [152.011093, 17.0], [157.014008, 16.0], [167.034698, 999.0], [175.024399, 544.0], [193.034805, 34.0], [195.011093, 10.0], [200.389999, 11.0], [283.852203, 18.0], [341.172485, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 268.1957 Da; putative annotation: N/A; putative formula: C16H29OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_HEG14_Pl.la._1-B,6_01_16804:scan:1222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322942", "EXTRACTSCAN": "1403", "SCANS": "1403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0590000000-7d107b55b355ed16370a"}, "peaks": [[47.841099, 17.0], [62.929501, 11.0], [64.860497, 10.0], [69.921997, 11.0], [78.209999, 10.0], [108.281403, 13.0], [122.6623, 14.0], [130.460403, 17.0], [135.030701, 659.0], [136.033905, 39.0], [137.095093, 13.0], [151.0224, 22.0], [159.086304, 12.0], [193.779907, 13.0], [198.961899, 18.0], [201.044205, 13.0], [215.083099, 17.0], [218.000198, 11.0], [219.098495, 15.0], [219.699295, 16.0], [230.145996, 15.0], [232.935593, 11.0], [234.112, 14.0], [247.104202, 10.0], [249.068604, 13.0], [252.134201, 16.0], [266.878906, 10.0], [266.964508, 15.0], [267.072113, 999.0], [267.903687, 10.0], [268.074188, 125.0], [270.171814, 12.0], [282.065887, 15.0], [295.041687, 11.0], [329.23111, 20.0], [405.912506, 12.0], [445.674988, 13.0], [476.249115, 10.0], [485.137909, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 472.3553 Da; putative annotation: N/A; putative formula: C30H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:3141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322943", "EXTRACTSCAN": "1404", "SCANS": "1404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-2900800000-cc7acfb5705cdbce485e"}, "peaks": [[59.013199, 75.0], [68.994904, 31.0], [71.013, 102.0], [73.029099, 17.0], [89.0242, 93.0], [101.0243, 91.0], [111.081596, 12.0], [112.985802, 19.0], [113.024597, 10.0], [119.034798, 13.0], [125.097099, 33.0], [179.055298, 10.0], [181.071899, 912.0], [187.098007, 15.0], [471.351807, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 272.1047 Da; putative annotation: N/A; putative formula: C16H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:2884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322944", "EXTRACTSCAN": "1405", "SCANS": "1405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0490000000-b16f0d4aaed0c832e932"}, "peaks": [[124.016502, 77.0], [139.0401, 32.0], [152.011307, 452.0], [152.018707, 10.0], [152.022202, 10.0], [165.019302, 47.0], [173.060806, 38.0], [210.068604, 44.0], [238.0634, 142.0], [253.086899, 144.0], [256.074188, 50.0], [271.096985, 999.0], [271.123596, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 146.0579 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-4d-2_IR002__098:scan:1389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322945", "EXTRACTSCAN": "1406", "SCANS": "1406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0903000000-11fb61575013afcc4d9b"}, "peaks": [[57.032902, 27.0], [83.012199, 64.0], [107.0121, 62.0], [125.022903, 286.0], [151.002304, 999.0], [169.013, 709.0], [315.071899, 821.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 546.174 Da; putative annotation: N/A; putative formula: C33H22N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322946", "EXTRACTSCAN": "1407", "SCANS": "1407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-8922000000-46f464e6cf72a2baecac"}, "peaks": [[50.586498, 61.0], [51.209499, 74.0], [53.3508, 63.0], [55.6292, 73.0], [59.012402, 920.0], [69.033096, 395.0], [71.012398, 655.0], [73.027901, 156.0], [83.012604, 103.0], [85.028099, 114.0], [87.007301, 91.0], [89.022903, 999.0], [95.012299, 107.0], [95.048798, 725.0], [101.022903, 805.0], [108.155998, 90.0], [113.023003, 541.0], [119.033897, 666.0], [119.749397, 90.0], [121.064697, 490.0], [125.023102, 404.0], [131.033096, 204.0], [143.033997, 242.0], [144.806595, 88.0], [147.080399, 286.0], [155.986206, 89.0], [161.0448, 368.0], [171.971695, 83.0], [179.055496, 266.0], [184.027496, 78.0], [209.078506, 168.0], [214.108505, 274.0], [221.065796, 454.0], [231.112793, 85.0], [279.093506, 113.0], [323.099609, 284.0], [340.093689, 417.0], [355.119812, 531.0], [454.879608, 106.0], [485.155487, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 3.3962 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S058:scan:7058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322947", "EXTRACTSCAN": "1408", "SCANS": "1408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0519000000-d244d453b0c519485b56"}, "peaks": [[113.034103, 93.0], [134.061005, 521.0], [152.069, 36.0], [161.976501, 111.0], [161.986694, 112.0], [175.023804, 58.0], [283.077911, 197.0], [328.100311, 999.0], [329.105194, 159.0], [329.123108, 318.0], [330.020813, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00691 PI 36:1 (delta mass: 68.2665 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.832000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:SA-1:scan:4873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322948", "EXTRACTSCAN": "1409", "SCANS": "1409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0350110090-e2a0cdf77574380fc531"}, "peaks": [[130.046097, 26.0], [139.000595, 25.0], [146.046097, 26.0], [148.364594, 26.0], [148.597702, 31.0], [149.508499, 24.0], [150.026993, 26.0], [150.495193, 26.0], [153.269196, 28.0], [166.124496, 24.0], [171.406097, 23.0], [174.173599, 27.0], [175.617493, 27.0], [188.876602, 28.0], [191.417694, 31.0], [237.778503, 28.0], [241.012405, 110.0], [243.004898, 23.0], [255.233597, 31.0], [268.55899, 26.0], [273.843811, 26.0], [281.249115, 179.0], [282.252014, 36.0], [283.265289, 97.0], [317.769287, 30.0], [351.949799, 34.0], [356.760315, 35.0], [417.24231, 30.0], [419.257996, 60.0], [474.986115, 27.0], [481.929596, 26.0], [514.056091, 26.0], [516.624573, 28.0], [520.179016, 31.0], [571.038818, 28.0], [572.444214, 28.0], [581.309387, 59.0], [639.526917, 29.0], [697.30188, 45.0], [863.564575, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 354.1519 Da; putative annotation: N/A; putative formula: C27H18N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_181_EF21-RtExud-NH4-Norig-w5-12h_1__501:scan:5079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322949", "EXTRACTSCAN": "1410", "SCANS": "1410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-25c6cac0604ca021cf80"}, "peaks": [[70.028603, 17.0], [95.023903, 33.0], [111.018799, 17.0], [113.0345, 226.0], [114.018402, 120.0], [131.044907, 999.0], [485.198212, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Phe (delta mass: 35.9776 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:2818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322950", "EXTRACTSCAN": "1411", "SCANS": "1411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0490000000-17e96238a49352d96c04"}, "peaks": [[91.054901, 43.0], [103.055397, 50.0], [115.0877, 260.0], [119.058296, 34.0], [147.044296, 109.0], [164.0681, 43.0], [170.153595, 47.0], [219.150406, 94.0], [263.140808, 999.0], [299.196686, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100571 Inosine|INO|(?)-Inosine|beta-Inosine|Hypoxanthine 9-beta-D-ribofuranoside|9-beta-D-ribofuranosylhypoxanthine|Hypoxanthine ribonucleoside|Oxiamin|Ribonosine|Trophicardyl (delta mass: 267.7577 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "534.831000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:1145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322951", "EXTRACTSCAN": "1412", "SCANS": "1412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-4bf2b17e1d446c9a3de9"}, "peaks": [[65.014297, 18.0], [65.998398, 27.0], [92.025497, 216.0], [108.020401, 168.0], [126.030899, 161.0], [135.031296, 999.0], [136.0354, 32.0], [267.0737, 261.0], [268.076996, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 66.0316 Da; putative annotation: N/A; putative formula: C2H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322952", "EXTRACTSCAN": "1413", "SCANS": "1413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-ed6e58f21204fee7c288"}, "peaks": [[73.028801, 135.0], [83.049698, 36.0], [85.028999, 24.0], [93.034203, 396.0], [99.0084, 71.0], [99.044899, 50.0], [109.029297, 10.0], [111.044998, 279.0], [125.0242, 31.0], [129.019196, 28.0], [137.0242, 145.0], [143.034805, 48.0], [153.019196, 50.0], [155.034897, 163.0], [169.014099, 23.0], [173.045303, 999.0], [197.008896, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 20.0062 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F2_679:scan:191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322953", "EXTRACTSCAN": "1414", "SCANS": "1414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9503000000-f89cce648a72616d0971"}, "peaks": [[59.0131, 753.0], [60.636501, 173.0], [71.013603, 443.0], [75.7798, 188.0], [89.024002, 612.0], [91.891197, 197.0], [101.024101, 339.0], [119.035004, 206.0], [168.560196, 217.0], [179.055801, 537.0], [198.765305, 200.0], [341.106415, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Warfarin (delta mass: 68.1205 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_508:scan:7842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322954", "EXTRACTSCAN": "1415", "SCANS": "1415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1952000000-f500d071f7540643f282"}, "peaks": [[50.361599, 14.0], [57.034, 142.0], [99.831703, 14.0], [107.842796, 16.0], [117.034599, 57.0], [124.424301, 14.0], [137.063004, 15.0], [161.024597, 999.0], [193.086594, 94.0], [213.806702, 18.0], [223.076004, 33.0], [243.806503, 16.0], [250.063599, 635.0], [252.324997, 16.0], [274.144501, 23.0], [307.0979, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU073652 2-chloro-4-fluoro-N-[(E)-2-phenylethenyl]sulfonylbenzamide|2-Chloro-4-fluoro-N-{[(E)-2-phenylethenyl]sulfonyl}benzamide|PharmaGSID_48516 (delta mass: 452.205 Da; putative annotation: N/A; putative formula: C26H33N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_506:scan:7492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322955", "EXTRACTSCAN": "1416", "SCANS": "1416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0906000000-688cd6055aa987627ea0"}, "peaks": [[66.567299, 10.0], [71.872101, 11.0], [101.039703, 73.0], [103.0802, 11.0], [119.050301, 985.0], [136.533401, 13.0], [165.000702, 12.0], [171.997299, 467.0], [178.430206, 10.0], [208.006195, 24.0], [238.067398, 43.0], [272.270386, 11.0], [302.029297, 35.0], [327.125214, 11.0], [329.348999, 10.0], [338.006195, 999.0], [467.671387, 11.0], [645.785278, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 730.7241 Da; putative annotation: N/A; putative formula: C50H90N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1071.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2go_neg:scan:11060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322956", "EXTRACTSCAN": "1417", "SCANS": "1417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109000000-a6fa0631442dbcc8a6a6"}, "peaks": [[89.022797, 45.0], [92.218697, 38.0], [101.022903, 15.0], [113.023003, 19.0], [119.0336, 39.0], [143.033005, 13.0], [161.043503, 17.0], [179.053696, 108.0], [341.104614, 999.0], [342.108398, 34.0], [387.109985, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 492.3785 Da; putative annotation: N/A; putative formula: C26H48N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098496_n:scan:2201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322957", "EXTRACTSCAN": "1418", "SCANS": "1418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8904000000-988199c3b9aa097153d2"}, "peaks": [[56.2565, 167.0], [57.033001, 153.0], [59.012299, 633.0], [65.805099, 179.0], [69.253998, 170.0], [71.012299, 508.0], [89.022797, 999.0], [98.025002, 219.0], [101.022903, 301.0], [113.0233, 230.0], [119.033401, 434.0], [125.095901, 686.0], [148.674805, 232.0], [179.056595, 355.0], [187.096802, 909.0], [202.399399, 203.0], [339.199188, 549.0], [353.217407, 780.0], [369.240295, 207.0], [476.839691, 216.0], [599.551025, 246.0], [625.429504, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 319.1056 Da; putative annotation: N/A; putative formula: C16H17NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322958", "EXTRACTSCAN": "1419", "SCANS": "1419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0900000000-b5eb1bee52b054b8ac14"}, "peaks": [[85.028297, 22.0], [111.005501, 19.0], [128.048996, 195.0], [130.065002, 999.0], [131.066895, 11.0], [156.044403, 251.0], [156.065308, 42.0], [160.540894, 19.0], [161.044907, 451.0], [173.507706, 24.0], [174.054993, 843.0], [175.062302, 37.0], [179.058197, 26.0], [287.122009, 54.0], [287.202393, 35.0], [306.166107, 45.0], [317.216705, 26.0], [318.092194, 17.0], [331.186615, 64.0], [361.194489, 18.0], [405.280304, 19.0], [457.32431, 41.0], [493.240601, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 115.064 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322959", "EXTRACTSCAN": "1420", "SCANS": "1420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-7902000000-6addb3c77ad299bc591e"}, "peaks": [[58.833698, 33.0], [59.0159, 467.0], [59.036999, 11.0], [71.014702, 220.0], [71.041603, 26.0], [83.013603, 13.0], [85.031898, 49.0], [89.025299, 999.0], [95.014, 26.0], [101.024902, 239.0], [113.0243, 266.0], [114.056099, 415.0], [114.075203, 18.0], [114.118103, 11.0], [115.062798, 21.0], [119.034401, 555.0], [131.034393, 76.0], [143.035706, 85.0], [149.044205, 136.0], [161.043304, 139.0], [179.055496, 351.0], [180.058807, 12.0], [341.111206, 491.0], [341.150513, 16.0], [342.108185, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 278.1003 Da; putative annotation: N/A; putative formula: C11H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322960", "EXTRACTSCAN": "1421", "SCANS": "1421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-2ebc884d937b84aff377"}, "peaks": [[59.0191, 20.0], [101.024498, 13.0], [128.055603, 44.0], [131.038193, 30.0], [132.042999, 30.0], [144.046494, 54.0], [146.060501, 805.0], [158.062103, 16.0], [172.041794, 476.0], [174.053207, 34.0], [190.050705, 999.0], [193.046799, 18.0], [214.048798, 57.0], [232.060593, 158.0], [290.181702, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Gly-Ile (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:6018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322961", "EXTRACTSCAN": "1422", "SCANS": "1422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgi-0958000000-985491432e579c7fce1c"}, "peaks": [[129.107498, 51.0], [130.087997, 497.0], [139.088196, 54.0], [141.1035, 51.0], [143.119995, 416.0], [153.106201, 13.0], [155.119003, 13.0], [169.0979, 166.0], [187.108994, 24.0], [238.193893, 14.0], [240.061005, 36.0], [256.202911, 665.0], [268.202698, 41.0], [299.23761, 18.0], [300.195099, 999.0], [312.210785, 16.0], [330.171814, 13.0], [330.210999, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 324.0627 Da; putative annotation: N/A; putative formula: C10H16N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322962", "EXTRACTSCAN": "1423", "SCANS": "1423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-7e43c527860ce20c68ec"}, "peaks": [[91.798798, 34.0], [121.027802, 25.0], [133.028, 20.0], [134.035797, 24.0], [137.022903, 61.0], [139.038605, 15.0], [161.0233, 63.0], [178.026093, 18.0], [193.049698, 999.0], [194.052994, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tryptophan (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1026:scan:2952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322963", "EXTRACTSCAN": "1424", "SCANS": "1424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-3791000000-15f70f6dcdbacf2106b0"}, "peaks": [[72.004799, 10.0], [72.008598, 161.0], [74.0243, 161.0], [96.960098, 25.0], [116.050598, 546.0], [129.055893, 31.0], [130.066406, 12.0], [142.066193, 148.0], [159.092606, 82.0], [186.056305, 16.0], [203.082596, 999.0], [309.125, 140.0], [309.177185, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(4-Methylpentanoyl)phenylalanine (delta mass: 334.1294 Da; putative annotation: N/A; putative formula: C13H23N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322964", "EXTRACTSCAN": "1425", "SCANS": "1425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0981000000-6df13fadfb2bf92c792d"}, "peaks": [[72.007401, 13.0], [82.952599, 13.0], [83.048599, 14.0], [88.986504, 39.0], [91.053802, 30.0], [114.091003, 98.0], [116.070198, 140.0], [126.091003, 44.0], [126.902802, 10.0], [128.033905, 24.0], [147.043701, 157.0], [147.054794, 16.0], [157.096893, 14.0], [164.070496, 654.0], [229.236298, 11.0], [243.068893, 14.0], [248.130005, 19.0], [255.135193, 30.0], [262.144989, 999.0], [273.145203, 56.0], [315.156494, 176.0], [502.904205, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid CollisionEnergy:102040 (delta mass: 141.1403 Da; putative annotation: N/A; putative formula: C6H15N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_08_Algae_11:scan:5103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322965", "EXTRACTSCAN": "1426", "SCANS": "1426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-5490000000-74bd23b2ffa34d08e488"}, "peaks": [[50.094601, 103.0], [52.146599, 97.0], [73.098297, 102.0], [74.024498, 100.0], [75.244797, 113.0], [79.585503, 94.0], [82.635803, 95.0], [83.050102, 100.0], [95.444603, 98.0], [96.251602, 89.0], [99.925499, 97.0], [124.888298, 94.0], [140.923706, 94.0], [173.466599, 99.0], [173.473694, 461.0], [198.214706, 99.0], [202.078796, 999.0], [222.612198, 100.0], [233.153107, 92.0], [257.212494, 219.0], [269.919586, 88.0], [298.503906, 95.0], [299.238495, 310.0], [343.229187, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 295.1374 Da; putative annotation: N/A; putative formula: C12H26NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G4_655:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322966", "EXTRACTSCAN": "1427", "SCANS": "1427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9304000000-a3554e95f0b164b845fe"}, "peaks": [[51.162498, 44.0], [58.2687, 51.0], [59.013199, 450.0], [66.939499, 43.0], [71.013397, 279.0], [74.982101, 45.0], [77.719803, 50.0], [85.029099, 59.0], [88.0401, 676.0], [89.024101, 386.0], [101.0243, 125.0], [111.939301, 49.0], [113.023903, 60.0], [119.034897, 182.0], [130.061996, 154.0], [179.055695, 297.0], [181.826599, 58.0], [206.662201, 50.0], [343.124115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-diphosphate (delta mass: 79.9668 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.962000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:5519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322967", "EXTRACTSCAN": "1428", "SCANS": "1428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9300000000-e29ddd782fc9debdbd01"}, "peaks": [[62.962799, 12.0], [62.9632, 16.0], [62.963699, 15.0], [62.964199, 11.0], [78.955101, 37.0], [78.955803, 68.0], [78.956398, 119.0], [78.9571, 268.0], [78.957802, 562.0], [78.958397, 892.0], [78.959099, 999.0], [78.959801, 678.0], [78.960403, 339.0], [78.961098, 52.0], [111.017403, 12.0], [111.018501, 21.0], [111.019699, 37.0], [111.020798, 26.0], [111.021896, 12.0], [158.917297, 14.0], [158.919098, 41.0], [158.921097, 127.0], [158.922897, 235.0], [158.924896, 332.0], [158.926697, 289.0], [158.928604, 175.0], [158.930496, 70.0], [158.932404, 16.0], [176.933807, 13.0], [176.936005, 14.0], [176.938293, 11.0], [344.873596, 10.0], [344.879608, 11.0], [384.973907, 16.0], [384.980988, 21.0], [384.98819, 19.0], [384.995392, 13.0], [480.464813, 13.0], [480.474792, 17.0], [480.484802, 16.0], [480.494812, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 119.9593 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:16_20230602133230:scan:508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322968", "EXTRACTSCAN": "1429", "SCANS": "1429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1709000000-58f070d0893d4c14ca92"}, "peaks": [[50.8144, 10.0], [67.290802, 14.0], [72.107803, 13.0], [78.958099, 125.0], [85.066498, 11.0], [88.3237, 12.0], [96.968597, 28.0], [127.544601, 14.0], [134.046402, 822.0], [164.380707, 11.0], [192.860596, 12.0], [280.813202, 14.0], [328.045593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 182.0788 Da; putative annotation: N/A; putative formula: C10H16O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_52LM_BESC-56-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run56:scan:4854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322969", "EXTRACTSCAN": "1430", "SCANS": "1430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-c0ee8252780aa63a8796"}, "peaks": [[73.028999, 42.0], [85.029099, 11.0], [93.034401, 110.0], [99.008698, 15.0], [99.045097, 18.0], [109.029404, 14.0], [111.045097, 63.0], [129.018707, 13.0], [137.024597, 51.0], [143.035706, 11.0], [155.035004, 52.0], [173.045395, 999.0], [181.071701, 134.0], [191.056305, 21.0], [355.127899, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Omeprazole 4-desmethylthioether (delta mass: 62.996 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_41NEG:scan:4735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322970", "EXTRACTSCAN": "1431", "SCANS": "1431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1819000000-490135fe11c66cf88aea"}, "peaks": [[56.240501, 20.0], [60.518101, 25.0], [61.9883, 60.0], [75.650703, 22.0], [112.239197, 25.0], [117.0494, 26.0], [133.336807, 22.0], [135.544998, 21.0], [137.478195, 22.0], [149.9897, 22.0], [150.514496, 23.0], [153.019897, 19.0], [162.998398, 160.0], [164.006302, 138.0], [173.476105, 61.0], [178.021805, 81.0], [179.029602, 322.0], [197.873795, 21.0], [218.659607, 21.0], [265.088013, 54.0], [280.111298, 56.0], [299.0755, 57.0], [314.099396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-5-carboxylic acid (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_64:scan:2395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322971", "EXTRACTSCAN": "1432", "SCANS": "1432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0900000000-534480842f5aee676e27"}, "peaks": [[79.9571, 14.0], [96.9599, 111.0], [116.050201, 999.0], [160.040298, 679.0], [196.007507, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 180.042 Da; putative annotation: 2-Hydroxy-3,4-dimethoxybenzoic acid; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F9:scan:115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322972", "EXTRACTSCAN": "1433", "SCANS": "1433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pt-6900000000-e6dedf0fa6bb50a7f63b"}, "peaks": [[51.703098, 87.0], [55.960899, 86.0], [59.013, 421.0], [59.027901, 83.0], [59.1101, 93.0], [70.541397, 96.0], [71.013199, 340.0], [74.660301, 109.0], [77.745499, 108.0], [82.590103, 113.0], [82.9431, 114.0], [85.028198, 85.0], [89.023804, 601.0], [101.023697, 179.0], [113.0242, 163.0], [131.071594, 432.0], [138.032593, 181.0], [144.656204, 107.0], [149.507904, 107.0], [153.019104, 200.0], [153.055405, 136.0], [161.082001, 574.0], [182.022507, 216.0], [197.045303, 999.0], [222.472794, 100.0], [230.109299, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 210.125 Da; putative annotation: trans-Traumatic acid; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:10789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322973", "EXTRACTSCAN": "1434", "SCANS": "1434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pr-7940000000-0d305957311e50a245b8"}, "peaks": [[55.047001, 86.0], [56.903999, 91.0], [57.719501, 95.0], [58.147701, 81.0], [59.0131, 423.0], [59.523102, 88.0], [69.516899, 97.0], [71.013199, 300.0], [71.785004, 100.0], [73.0289, 117.0], [80.800797, 118.0], [83.013199, 106.0], [89.024101, 861.0], [91.914001, 141.0], [101.0243, 374.0], [113.024399, 448.0], [119.034897, 325.0], [128.139801, 108.0], [129.509598, 104.0], [129.932007, 112.0], [134.7444, 106.0], [154.8526, 102.0], [163.588501, 107.0], [165.128494, 393.0], [179.055893, 321.0], [183.138702, 720.0], [184.142105, 141.0], [200.597702, 113.0], [227.128998, 999.0], [228.132507, 162.0], [233.813904, 113.0], [251.129501, 130.0], [293.197205, 111.0], [341.108398, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 162.0537 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_6_HILICneg:scan:13153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322974", "EXTRACTSCAN": "1435", "SCANS": "1435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9414000000-aa587a6419e3c5b2d365"}, "peaks": [[56.091202, 234.0], [59.014198, 726.0], [65.376602, 281.0], [71.014099, 603.0], [89.025101, 408.0], [90.028397, 202.0], [93.9272, 231.0], [101.023598, 278.0], [119.035599, 266.0], [125.655098, 241.0], [145.098297, 270.0], [179.056305, 289.0], [204.576904, 218.0], [264.396606, 205.0], [341.106506, 448.0], [342.113708, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 134.0363 Da; putative annotation: Atranol; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322975", "EXTRACTSCAN": "1436", "SCANS": "1436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-4910000000-4d6b60e9bcc8e5a8bb3e"}, "peaks": [[50.853401, 67.0], [50.922501, 60.0], [50.9557, 79.0], [53.0042, 63.0], [55.308701, 68.0], [56.586102, 63.0], [59.012501, 190.0], [59.255501, 75.0], [65.430603, 94.0], [69.040298, 86.0], [71.012398, 175.0], [73.4515, 75.0], [85.027901, 115.0], [89.022697, 113.0], [101.022697, 208.0], [109.028, 192.0], [123.043602, 999.0], [150.031494, 144.0], [151.038895, 853.0], [153.018097, 236.0], [203.884995, 106.0], [225.040802, 168.0], [285.098297, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 144.0421 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:5109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322976", "EXTRACTSCAN": "1437", "SCANS": "1437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9500000000-f500d4db10c04e93099e"}, "peaks": [[55.018101, 31.0], [58.005199, 98.0], [59.0131, 620.0], [71.013298, 889.0], [72.992798, 149.0], [77.028099, 104.0], [77.532303, 26.0], [83.013496, 39.0], [85.029198, 214.0], [87.008301, 66.0], [89.024101, 999.0], [93.940498, 28.0], [95.013603, 91.0], [96.7379, 27.0], [101.024399, 403.0], [102.376404, 29.0], [113.0243, 259.0], [118.9804, 122.0], [119.034798, 329.0], [131.034302, 32.0], [143.034698, 78.0], [144.994507, 26.0], [148.990402, 55.0], [149.045197, 59.0], [159.031693, 65.0], [160.991104, 89.0], [161.045807, 136.0], [171.143204, 26.0], [179.056198, 463.0], [233.013, 47.0], [254.932205, 26.0], [263.074585, 28.0], [323.043213, 106.0], [323.132996, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 73.9328 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.935000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3F:scan:303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322977", "EXTRACTSCAN": "1438", "SCANS": "1438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6490000000-66bcc8f24437a9aa639d"}, "peaks": [[68.956299, 25.0], [70.312202, 28.0], [71.466599, 28.0], [79.9571, 299.0], [80.964897, 224.0], [89.299103, 30.0], [89.705101, 25.0], [94.577301, 30.0], [96.370697, 25.0], [107.305, 26.0], [109.842598, 25.0], [111.169098, 24.0], [119.095497, 25.0], [121.258003, 29.0], [132.044907, 132.0], [140.015106, 30.0], [162.611404, 28.0], [166.472397, 30.0], [173.463196, 167.0], [212.001999, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 68.0263 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322978", "EXTRACTSCAN": "1439", "SCANS": "1439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-2901000000-7dd5798db15947300663"}, "peaks": [[59.013599, 99.0], [71.013802, 77.0], [72.992897, 17.0], [75.008698, 93.0], [85.029404, 202.0], [87.008698, 26.0], [89.0243, 20.0], [95.013802, 56.0], [99.008797, 92.0], [103.003799, 69.0], [113.024399, 999.0], [115.003502, 19.0], [117.019402, 47.0], [129.019501, 30.0], [143.107697, 717.0], [157.014099, 28.0], [175.024704, 368.0], [193.0354, 35.0], [211.095093, 115.0], [211.134003, 61.0], [319.140015, 170.0], [387.165802, 169.0], [387.239594, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 368.1202 Da; putative annotation: N/A; putative formula: C28H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322979", "EXTRACTSCAN": "1440", "SCANS": "1440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-e50ea47a2ca4ce34ee28"}, "peaks": [[72.991699, 14.0], [135.044403, 104.0], [177.018494, 39.0], [178.022202, 21.0], [179.0345, 999.0], [205.050705, 26.0], [223.062103, 17.0], [341.087891, 13.0], [367.10321, 40.0], [503.15799, 20.0], [547.140625, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Roquefortine C (delta mass: 768.271 Da; putative annotation: N/A; putative formula: C54H42OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1156.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C8_GC8_01_3118:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322980", "EXTRACTSCAN": "1441", "SCANS": "1441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0319000000-1be2593288e758d04794"}, "peaks": [[105.033203, 18.0], [165.000595, 16.0], [176.029099, 16.0], [177.045105, 36.0], [189.038406, 94.0], [190.050507, 309.0], [191.039795, 15.0], [201.056107, 16.0], [203.056, 28.0], [203.459595, 24.0], [217.779297, 14.0], [236.077194, 11.0], [262.079712, 10.0], [264.020386, 11.0], [276.101501, 12.0], [279.044586, 15.0], [297.055115, 52.0], [318.098999, 30.0], [388.178986, 999.0], [389.034912, 11.0], [389.180206, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 35.9759 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_50uM_NEG_03:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322981", "EXTRACTSCAN": "1442", "SCANS": "1442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-2319987ef5fd92cd66b0"}, "peaks": [[68.908798, 11.0], [70.028603, 49.0], [71.012604, 24.0], [71.023697, 18.0], [72.007797, 23.0], [80.963799, 40.0], [86.023598, 11.0], [95.023804, 49.0], [111.018898, 29.0], [113.034599, 381.0], [114.0186, 249.0], [131.045197, 999.0], [132.029007, 38.0], [132.048706, 18.0], [132.866898, 11.0], [150.970001, 17.0], [166.834396, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A5:scan:1205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322982", "EXTRACTSCAN": "1443", "SCANS": "1443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0902000000-6eeac4408702165528b5"}, "peaks": [[57.033901, 27.0], [65.430397, 11.0], [85.823303, 11.0], [112.457703, 12.0], [113.440102, 13.0], [121.707298, 14.0], [148.054703, 12.0], [149.060898, 999.0], [163.076706, 145.0], [189.092606, 19.0], [195.8591, 12.0], [207.1035, 37.0], [313.144592, 264.0], [356.224213, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 40:4 (delta mass: 67.9837 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.565000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_69.11:scan:2060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322983", "EXTRACTSCAN": "1444", "SCANS": "1444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000000009-f8993ed0fb9b22310410"}, "peaks": [[241.012695, 19.0], [283.264099, 33.0], [331.264008, 30.0], [419.255707, 21.0], [581.307129, 27.0], [913.573181, 999.0], [914.583191, 15.0], [981.567627, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 626.2209 Da; putative annotation: N/A; putative formula: C29H38O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322984", "EXTRACTSCAN": "1445", "SCANS": "1445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0229000000-f9e04c00e3a00d3a741b"}, "peaks": [[124.016602, 23.0], [139.0401, 14.0], [152.011597, 166.0], [165.019394, 18.0], [166.027206, 17.0], [180.042892, 25.0], [193.050598, 11.0], [202.078796, 24.0], [203.071304, 14.0], [253.050598, 56.0], [268.074005, 69.0], [283.097595, 66.0], [286.084686, 45.0], [301.10791, 999.0], [463.160492, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 96.0212 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:1734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322985", "EXTRACTSCAN": "1446", "SCANS": "1446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9712300000-f3a63edbf597200828b3"}, "peaks": [[56.2575, 72.0], [59.009998, 89.0], [59.012501, 999.0], [66.904503, 78.0], [71.012398, 752.0], [72.106697, 77.0], [73.028, 105.0], [83.048897, 115.0], [85.028, 262.0], [89.023003, 310.0], [95.048698, 108.0], [101.023102, 335.0], [107.048599, 107.0], [113.023003, 301.0], [113.059097, 88.0], [119.033501, 230.0], [119.048798, 94.0], [133.834702, 79.0], [137.022598, 84.0], [137.059494, 481.0], [139.038696, 161.0], [151.075699, 82.0], [161.044098, 129.0], [179.055298, 112.0], [181.0495, 242.0], [225.153702, 91.0], [237.9823, 101.0], [264.558289, 112.0], [288.018097, 87.0], [317.123901, 111.0], [361.114288, 469.0], [398.727295, 84.0], [405.104889, 479.0], [405.153107, 90.0], [437.127106, 743.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 259.9694 Da; putative annotation: N/A; putative formula: C6H16O-1P4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322986", "EXTRACTSCAN": "1447", "SCANS": "1447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056v-9302000000-dbc0b88e77531df70b97"}, "peaks": [[58.006199, 71.0], [59.013901, 730.0], [71.014, 609.0], [72.993202, 116.0], [78.959198, 960.0], [78.964302, 62.0], [89.024597, 623.0], [95.013901, 58.0], [96.969803, 810.0], [101.024597, 199.0], [113.024803, 162.0], [119.035301, 235.0], [143.035507, 82.0], [160.974594, 51.0], [161.046204, 135.0], [173.1577, 55.0], [179.0504, 459.0], [218.868805, 82.0], [224.644302, 52.0], [304.820312, 63.0], [341.062592, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 348.2296 Da; putative annotation: N/A; putative formula: C21H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:11986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322987", "EXTRACTSCAN": "1448", "SCANS": "1448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9500000000-cac1a6125cb511cfcff6"}, "peaks": [[51.920898, 64.0], [56.141499, 66.0], [56.623699, 72.0], [56.808601, 68.0], [59.013, 707.0], [61.987499, 117.0], [63.0392, 70.0], [66.751404, 83.0], [71.0131, 655.0], [71.509903, 73.0], [73.028801, 118.0], [74.114197, 73.0], [75.534798, 73.0], [77.916496, 87.0], [79.8862, 77.0], [83.509102, 80.0], [83.5392, 88.0], [84.4729, 82.0], [87.0084, 81.0], [87.679604, 75.0], [87.9095, 82.0], [89.023903, 999.0], [89.305702, 83.0], [100.564201, 90.0], [101.024002, 427.0], [113.0243, 222.0], [119.034698, 323.0], [125.0242, 90.0], [135.400604, 102.0], [140.065002, 95.0], [143.034607, 93.0], [151.390305, 101.0], [161.045593, 125.0], [169.015106, 107.0], [170.939697, 87.0], [176.271896, 87.0], [179.055893, 277.0], [181.6474, 84.0], [208.405899, 89.0], [307.025085, 86.0], [309.771088, 101.0], [404.096802, 98.0], [419.777496, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 352.1306 Da; putative annotation: N/A; putative formula: C13H24N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:10712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322988", "EXTRACTSCAN": "1449", "SCANS": "1449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9301000000-121828e2f11cdbd99735"}, "peaks": [[50.047501, 72.0], [54.184399, 73.0], [59.013199, 472.0], [60.396099, 66.0], [70.650002, 82.0], [71.013397, 422.0], [73.238899, 96.0], [75.638702, 63.0], [80.541298, 65.0], [87.0084, 102.0], [89.024002, 999.0], [91.912498, 184.0], [101.0242, 230.0], [112.985298, 129.0], [113.024399, 183.0], [119.035103, 194.0], [142.493393, 102.0], [143.035004, 98.0], [179.055893, 212.0], [208.317307, 78.0], [225.373993, 76.0], [300.999786, 95.0], [311.129791, 95.0], [325.539795, 86.0], [368.132812, 84.0], [425.506104, 91.0], [442.377899, 88.0], [522.547485, 83.0], [530.395325, 92.0], [531.520691, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H3:scan:72", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322989", "EXTRACTSCAN": "1450", "SCANS": "1450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-1c5597f2f8d598702db3"}, "peaks": [[59.013199, 486.0], [71.013298, 445.0], [73.028999, 10.0], [85.029099, 27.0], [87.008499, 25.0], [89.024101, 999.0], [95.013802, 22.0], [101.0243, 219.0], [113.024498, 204.0], [119.035004, 147.0], [131.035004, 46.0], [138.032303, 31.0], [143.034897, 64.0], [149.045593, 29.0], [153.055893, 20.0], [161.0457, 56.0], [179.056107, 206.0], [182.022095, 28.0], [197.045502, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-phenylalanine CollisionEnergy:102040 (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322990", "EXTRACTSCAN": "1451", "SCANS": "1451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-7777d74096fc06b90b15"}, "peaks": [[52.4007, 13.0], [58.0285, 214.0], [59.012402, 20.0], [61.4445, 13.0], [65.047203, 13.0], [70.028198, 52.0], [71.147697, 14.0], [72.007599, 32.0], [75.148102, 16.0], [82.028503, 21.0], [85.263496, 13.0], [91.053802, 38.0], [100.038803, 16.0], [121.615799, 14.0], [146.769394, 14.0], [147.032806, 31.0], [147.044006, 282.0], [162.091599, 91.0], [164.070602, 999.0], [181.538803, 15.0], [191.670197, 15.0], [206.081604, 231.0], [219.844498, 20.0], [230.168793, 18.0], [230.262299, 21.0], [266.103912, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 130.0628 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:4189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322991", "EXTRACTSCAN": "1452", "SCANS": "1452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9401000000-b759d8b35c6b2308cf91"}, "peaks": [[59.013, 914.0], [60.4053, 130.0], [63.369598, 118.0], [63.509102, 117.0], [65.334396, 164.0], [65.722099, 117.0], [71.013, 739.0], [71.071701, 128.0], [71.564903, 143.0], [72.613197, 157.0], [75.764099, 119.0], [76.141998, 121.0], [81.900597, 146.0], [84.173302, 134.0], [86.514702, 163.0], [89.023903, 887.0], [91.914497, 492.0], [101.024399, 427.0], [108.591698, 173.0], [113.024498, 165.0], [119.035004, 318.0], [125.848396, 132.0], [129.055603, 287.0], [133.1548, 160.0], [174.956299, 480.0], [179.781097, 181.0], [220.651306, 150.0], [241.983597, 158.0], [274.041504, 161.0], [309.118713, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 342.1149 Da; putative annotation: N/A; putative formula: C9H14N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El2243_24:scan:5391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322992", "EXTRACTSCAN": "1453", "SCANS": "1453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-d72ff33130c5b86bc469"}, "peaks": [[59.012798, 75.0], [71.012703, 65.0], [72.987701, 11.0], [72.991997, 161.0], [73.028603, 34.0], [75.007401, 19.0], [85.028297, 79.0], [87.0075, 10.0], [89.023201, 84.0], [95.012398, 14.0], [101.023399, 67.0], [103.002502, 118.0], [111.007698, 15.0], [112.984299, 27.0], [113.023201, 254.0], [128.034195, 27.0], [129.018097, 35.0], [131.033707, 89.0], [133.013199, 31.0], [157.013107, 23.0], [163.023697, 26.0], [175.023804, 33.0], [175.060196, 14.0], [179.054993, 14.0], [192.993195, 16.0], [193.0345, 999.0], [193.068695, 146.0], [194.040695, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 192.0271 Da; putative annotation: N/A; putative formula: C6H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322993", "EXTRACTSCAN": "1454", "SCANS": "1454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-67ccd980f39c61912c23"}, "peaks": [[59.0131, 32.0], [71.013199, 16.0], [72.9925, 33.0], [75.008202, 229.0], [89.024101, 36.0], [117.019501, 11.0], [135.029999, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 102.0691 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_24_Col_FR_1h_5ul_ddms2:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322994", "EXTRACTSCAN": "1455", "SCANS": "1455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0203-3921000000-912b2bcf16b7a6473bb9"}, "peaks": [[57.291, 60.0], [58.028801, 137.0], [61.971298, 57.0], [74.023804, 254.0], [77.876404, 66.0], [83.216904, 65.0], [83.516701, 59.0], [86.023804, 114.0], [87.055397, 101.0], [89.282898, 58.0], [92.937698, 63.0], [96.114799, 58.0], [99.055496, 194.0], [103.393799, 69.0], [107.790901, 56.0], [108.4011, 66.0], [128.034393, 779.0], [134.904602, 63.0], [135.055405, 69.0], [140.747696, 60.0], [141.066193, 109.0], [143.003693, 61.0], [143.045395, 999.0], [144.419907, 65.0], [146.045105, 125.0], [153.066406, 78.0], [160.0065, 364.0], [167.045395, 101.0], [177.033096, 90.0], [179.045807, 263.0], [192.077805, 68.0], [210.087799, 189.0], [217.367493, 112.0], [249.243805, 62.0], [254.078293, 219.0], [256.762695, 67.0], [272.088989, 397.0], [288.066193, 108.0], [303.475586, 103.0], [306.077087, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-5-((6-O-((4-(2-hydroxypropan-2-yl)cyclohex-1-en-1-yl)carbonyl)-.beta.-D-glucopyranosyl)oxy)benzoic acid (delta mass: 498.1715 Da; putative annotation: N/A; putative formula: C20H38N2O4S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_GC4_01_8214:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322995", "EXTRACTSCAN": "1456", "SCANS": "1456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0900800000-e61f5c306a0c96b87604"}, "peaks": [[124.017097, 24.0], [125.024101, 185.0], [166.996201, 11.0], [168.006607, 85.0], [169.014099, 894.0], [170.017105, 18.0], [183.106506, 12.0], [313.057892, 32.0], [331.067413, 91.0], [497.167603, 999.0], [498.168396, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 231.0281 Da; putative annotation: N/A; putative formula: C10H5N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:1971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322996", "EXTRACTSCAN": "1457", "SCANS": "1457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-4090100000-ec7f8cafeb9d17fb768f"}, "peaks": [[78.9552, 34.0], [78.960701, 128.0], [96.969803, 817.0], [138.983002, 57.0], [168.987106, 50.0], [168.999893, 100.0], [169.993896, 25.0], [223.005203, 57.0], [229.000397, 116.0], [229.018997, 347.0], [230.011307, 159.0], [241.0159, 89.0], [259.0224, 430.0], [260.029999, 999.0], [490.0513, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltryptophan (delta mass: 268.082 Da; putative annotation: N/A; putative formula: C11H8N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_H:scan:2232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322997", "EXTRACTSCAN": "1458", "SCANS": "1458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2190000000-aaea7d92cf74a17eb9d5"}, "peaks": [[58.028301, 19.0], [70.028297, 63.0], [72.0439, 18.0], [74.0233, 272.0], [98.0233, 43.0], [116.033997, 180.0], [116.048897, 39.0], [201.102798, 57.0], [203.082108, 539.0], [204.085297, 24.0], [245.093307, 999.0], [246.096497, 59.0], [267.0755, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine (delta mass: 112.0102 Da; putative annotation: N/A; putative formula: C4H4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:3410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322998", "EXTRACTSCAN": "1459", "SCANS": "1459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-1981000000-7013440f195acadb8758"}, "peaks": [[50.170601, 15.0], [50.172901, 14.0], [66.127098, 11.0], [74.005402, 17.0], [79.955803, 10.0], [89.022903, 61.0], [110.974403, 45.0], [110.982498, 12.0], [124.005699, 30.0], [128.033905, 21.0], [133.013794, 21.0], [135.029907, 15.0], [149.985001, 25.0], [150.040298, 899.0], [151.043198, 11.0], [172.022202, 12.0], [187.998901, 14.0], [192.031693, 43.0], [214.013397, 16.0], [222.618301, 16.0], [222.640503, 12.0], [265.062103, 22.0], [267.072601, 25.0], [268.075409, 15.0], [282.082092, 999.0], [283.084106, 41.0], [350.077301, 95.0], [376.056, 12.0], [394.0672, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_3:scan:5753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017322999", "EXTRACTSCAN": "1460", "SCANS": "1460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0010090000-f870bd687929481b2996"}, "peaks": [[237.218796, 34.0], [254.244995, 21.0], [255.229004, 23.0], [263.233887, 30.0], [280.260406, 75.0], [296.255188, 16.0], [488.477112, 10.0], [504.470886, 19.0], [506.486511, 40.0], [536.496582, 999.0], [537.499878, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylacetyl-L-glutamine (delta mass: 264.1118 Da; putative annotation: N/A; putative formula: C14H20N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_72NEG:scan:3861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323000", "EXTRACTSCAN": "1461", "SCANS": "1461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0960000000-3b1ecc8c78e9109dac59"}, "peaks": [[109.041298, 13.0], [127.051903, 124.0], [128.035797, 23.0], [145.0625, 999.0], [245.094894, 21.0], [263.105286, 823.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 328.1255 Da; putative annotation: N/A; putative formula: C26H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323001", "EXTRACTSCAN": "1462", "SCANS": "1462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0129000000-7d1572b3da6b5aa0d8ed"}, "peaks": [[83.049103, 18.0], [109.028099, 19.0], [121.0289, 126.0], [147.048706, 19.0], [179.071701, 29.0], [205.086197, 302.0], [327.125, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 678.1606 Da; putative annotation: N/A; putative formula: C36H30N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_BC5_01_3333:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323002", "EXTRACTSCAN": "1463", "SCANS": "1463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0906010000-6dbd60b15c3dc9b87d03"}, "peaks": [[93.034599, 37.0], [135.045898, 136.0], [137.024002, 28.0], [155.036301, 27.0], [161.025101, 44.0], [173.046005, 567.0], [179.036194, 482.0], [180.040497, 34.0], [191.057495, 231.0], [192.060196, 28.0], [199.084595, 13.0], [203.037003, 28.0], [229.019501, 11.0], [254.969406, 12.0], [255.069794, 16.0], [299.054413, 14.0], [317.065308, 13.0], [335.083496, 13.0], [353.088104, 999.0], [354.091492, 55.0], [355.097412, 11.0], [370.490204, 10.0], [407.006592, 10.0], [515.120911, 278.0], [516.123474, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyclohexen-1-one, 4,6-dihydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethyl- (delta mass: 322.135 Da; putative annotation: N/A; putative formula: C16H22N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_GG4_01_3055:scan:251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323003", "EXTRACTSCAN": "1464", "SCANS": "1464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0409000000-674cdf88f4ff6de3aa56"}, "peaks": [[107.048599, 39.0], [108.803497, 88.0], [114.649597, 28.0], [123.0467, 23.0], [135.041901, 23.0], [137.057693, 136.0], [140.048599, 18.0], [151.039093, 86.0], [153.0616, 48.0], [155.070908, 17.0], [167.033005, 20.0], [232.093094, 22.0], [233.096802, 15.0], [287.084198, 17.0], [321.134705, 999.0], [322.136902, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 335.1115 Da; putative annotation: N/A; putative formula: C15H17N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_2:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323004", "EXTRACTSCAN": "1465", "SCANS": "1465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-5233ddcedf18a408e153"}, "peaks": [[85.064903, 123.0], [113.059898, 97.0], [115.039101, 285.0], [131.070404, 15.0], [157.049301, 39.0], [175.060501, 999.0], [251.912003, 11.0], [303.272797, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 332.1829 Da; putative annotation: N/A; putative formula: C20H30P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323005", "EXTRACTSCAN": "1466", "SCANS": "1466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-3903000000-6eeac32c120b8932cdba"}, "peaks": [[55.675701, 11.0], [55.694199, 11.0], [59.013599, 31.0], [66.908096, 10.0], [69.9627, 13.0], [71.013496, 41.0], [72.993103, 65.0], [75.008797, 78.0], [78.958702, 15.0], [80.079803, 12.0], [85.029404, 164.0], [87.008598, 19.0], [89.024597, 17.0], [92.062401, 14.0], [95.013603, 42.0], [99.008904, 31.0], [103.003403, 40.0], [113.016197, 23.0], [113.024399, 999.0], [113.032799, 24.0], [115.003502, 24.0], [131.0345, 35.0], [133.014297, 21.0], [154.914795, 13.0], [157.014496, 33.0], [175.024597, 388.0], [175.039993, 16.0], [193.035797, 39.0], [234.467194, 15.0], [331.175598, 556.0], [331.237396, 27.0], [371.557892, 18.0], [374.279388, 13.0], [427.651611, 13.0], [507.208191, 23.0], [507.278412, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 347.0622 Da; putative annotation: N/A; putative formula: C13H13N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Saliva:scan:783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323006", "EXTRACTSCAN": "1467", "SCANS": "1467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9304000000-feda05d9fd80d1370ec0"}, "peaks": [[71.926399, 17.0], [87.008698, 999.0], [87.014099, 36.0], [92.064598, 35.0], [101.0243, 28.0], [119.034897, 88.0], [122.447502, 17.0], [126.056, 19.0], [149.195694, 15.0], [170.045593, 250.0], [188.453293, 19.0], [220.084, 35.0], [290.088013, 47.0], [308.098785, 463.0], [308.133087, 26.0], [315.099915, 18.0], [332.542389, 20.0], [578.435913, 18.0], [581.840393, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norharmane (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:5481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323007", "EXTRACTSCAN": "1468", "SCANS": "1468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-ae052ef259fa30985fe1"}, "peaks": [[116.0504, 36.0], [140.0504, 137.0], [141.045197, 10.0], [165.046997, 51.0], [166.864899, 54.0], [167.060394, 999.0], [193.075394, 30.0], [195.051407, 15.0], [201.832397, 23.0], [209.069305, 23.0], [211.050293, 26.0], [211.089493, 183.0], [219.844604, 18.0], [255.078201, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 62.9963 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323008", "EXTRACTSCAN": "1469", "SCANS": "1469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9013000000-78934a9a324348afa17a"}, "peaks": [[78.921501, 34.0], [78.924004, 17.0], [78.959198, 999.0], [78.995399, 36.0], [89.603996, 27.0], [89.607101, 18.0], [96.969704, 71.0], [150.042297, 42.0], [150.980698, 11.0], [199.586105, 10.0], [211.001602, 129.0], [215.001099, 13.0], [215.013397, 59.0], [362.051514, 490.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 212.1411 Da; putative annotation: N/A; putative formula: C12H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:5286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323009", "EXTRACTSCAN": "1470", "SCANS": "1470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070f-9434000000-de79a15b506bf672f548"}, "peaks": [[50.5998, 142.0], [59.012901, 593.0], [61.583401, 126.0], [64.971001, 128.0], [70.673203, 149.0], [71.012901, 493.0], [73.8713, 126.0], [76.117699, 127.0], [84.056503, 135.0], [89.023399, 999.0], [101.023598, 343.0], [104.297096, 141.0], [113.023499, 196.0], [161.044296, 174.0], [179.055496, 583.0], [211.133408, 400.0], [220.970901, 222.0], [221.018402, 153.0], [233.906097, 128.0], [244.283798, 144.0], [294.333008, 137.0], [363.646912, 137.0], [373.185913, 159.0], [391.19751, 823.0], [391.270599, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sildenafil (delta mass: 129.9591 Da; putative annotation: N/A; putative formula: CH-2N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDB_n_4_6_2:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323010", "EXTRACTSCAN": "1471", "SCANS": "1471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0020901000-9fb99cb04343043b06b5"}, "peaks": [[54.559601, 12.0], [58.327999, 15.0], [87.4403, 15.0], [91.901604, 19.0], [152.102203, 17.0], [225.306305, 16.0], [244.098297, 18.0], [282.112915, 174.0], [285.099701, 233.0], [286.107513, 46.0], [445.167206, 934.0], [473.198212, 999.0], [534.459595, 20.0], [603.158997, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 535.4946 Da; putative annotation: N/A; putative formula: C30H61N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.551000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_B_Nov_m24:scan:1723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323011", "EXTRACTSCAN": "1472", "SCANS": "1472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9420020000-a957d6a644686de1ff80"}, "peaks": [[55.014099, 21.0], [57.029598, 16.0], [58.0009, 36.0], [59.008701, 999.0], [60.012001, 23.0], [71.008499, 696.0], [72.011597, 23.0], [72.988098, 53.0], [73.024498, 24.0], [78.954803, 82.0], [83.010101, 35.0], [85.026199, 119.0], [87.005997, 40.0], [88.037697, 13.0], [89.021698, 534.0], [90.025703, 18.0], [95.012199, 38.0], [101.023598, 425.0], [102.026802, 18.0], [113.023598, 230.0], [114.0271, 11.0], [119.034103, 271.0], [131.034302, 35.0], [143.034103, 70.0], [149.045105, 22.0], [152.994995, 15.0], [161.044907, 49.0], [179.055405, 116.0], [225.222305, 160.0], [226.226898, 21.0], [237.222198, 20.0], [239.237503, 49.0], [253.217102, 48.0], [255.233002, 61.0], [271.227509, 67.0], [272.231689, 14.0], [278.248413, 18.0], [279.233795, 12.0], [280.264496, 78.0], [281.247314, 88.0], [296.259796, 48.0], [534.489685, 341.0], [535.492615, 111.0], [536.491516, 22.0], [552.499817, 128.0], [553.50293, 55.0], [666.644104, 11.0], [714.554077, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-Pyridinyl)-1H-indole-3-carbaldehyde (delta mass: 18.0051 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323012", "EXTRACTSCAN": "1473", "SCANS": "1473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0940000000-1af89c664fbf5a6b1bb5"}, "peaks": [[85.028503, 11.0], [89.023399, 11.0], [101.023399, 44.0], [113.023399, 14.0], [131.033798, 42.0], [149.044296, 42.0], [161.044098, 18.0], [173.538193, 16.0], [193.070404, 999.0], [193.089203, 18.0], [193.102402, 15.0], [194.074005, 11.0], [203.054596, 17.0], [221.027802, 10.0], [221.065201, 635.0], [221.087799, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 184.1198 Da; putative annotation: N/A; putative formula: C9H16N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323013", "EXTRACTSCAN": "1474", "SCANS": "1474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0907000000-e27da0ff157863bfe162"}, "peaks": [[101.023697, 68.0], [110.4786, 11.0], [113.023499, 108.0], [117.006897, 10.0], [119.034401, 38.0], [127.487602, 13.0], [131.034195, 21.0], [143.033997, 83.0], [148.752701, 30.0], [159.029205, 43.0], [161.044693, 466.0], [165.055206, 42.0], [165.090698, 42.0], [173.545502, 152.0], [179.055405, 78.0], [179.071198, 18.0], [271.227692, 16.0], [301.165009, 999.0], [302.166992, 61.0], [315.117401, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 134.073 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060124:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323014", "EXTRACTSCAN": "1475", "SCANS": "1475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-9ceb404b312a27c4a0f9"}, "peaks": [[85.029503, 102.0], [95.013802, 120.0], [99.008698, 12.0], [103.0037, 29.0], [113.0243, 999.0], [131.4207, 11.0], [131.447205, 10.0], [131.470795, 16.0], [131.485794, 14.0], [131.4935, 21.0], [131.498993, 24.0], [131.504807, 20.0], [131.523102, 16.0], [157.013596, 12.0], [175.024506, 656.0], [291.086914, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 164.047 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060125:scan:719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323015", "EXTRACTSCAN": "1476", "SCANS": "1476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-0910000000-f228a1b51a6136827612"}, "peaks": [[81.178596, 12.0], [82.480103, 11.0], [82.6772, 15.0], [85.029503, 53.0], [94.093102, 11.0], [95.013901, 27.0], [113.024399, 516.0], [115.495903, 12.0], [117.708, 11.0], [119.729698, 11.0], [126.871399, 12.0], [131.034805, 53.0], [131.211807, 13.0], [131.417206, 16.0], [131.4384, 14.0], [131.444199, 19.0], [131.4617, 13.0], [131.471802, 28.0], [131.478394, 31.0], [131.495499, 63.0], [131.508804, 31.0], [131.514008, 20.0], [131.522797, 32.0], [132.416107, 14.0], [132.525894, 12.0], [134.077606, 12.0], [144.141403, 15.0], [144.533997, 11.0], [152.920105, 14.0], [157.014206, 14.0], [163.039795, 198.0], [164.841904, 12.0], [165.499802, 11.0], [175.024597, 807.0], [178.047501, 49.0], [193.035095, 999.0], [195.446304, 12.0], [202.418701, 14.0], [206.953293, 12.0], [214.417496, 12.0], [217.050293, 30.0], [224.573395, 14.0], [229.050201, 89.0], [259.060791, 57.0], [259.108398, 93.0], [263.901093, 12.0], [286.996185, 12.0], [299.127197, 11.0], [321.060699, 31.0], [322.224304, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060142:scan:112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323016", "EXTRACTSCAN": "1477", "SCANS": "1477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-d4447cc2a5c7143ce813"}, "peaks": [[58.440899, 10.0], [58.447601, 15.0], [85.029404, 20.0], [111.008698, 205.0], [129.019394, 21.0], [131.442596, 10.0], [131.473999, 16.0], [131.488403, 26.0], [131.496002, 16.0], [131.505493, 16.0], [131.512604, 11.0], [147.0298, 12.0], [154.998398, 44.0], [173.009003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 153.0786 Da; putative annotation: N/A; putative formula: C8H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060146:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323017", "EXTRACTSCAN": "1478", "SCANS": "1478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-0900000000-67ddedfbe712e27943bf"}, "peaks": [[85.029503, 101.0], [95.013802, 81.0], [99.008698, 12.0], [103.003601, 35.0], [113.024399, 999.0], [124.076599, 15.0], [131.448105, 12.0], [131.452301, 11.0], [131.465897, 20.0], [131.4758, 45.0], [131.485504, 21.0], [131.491699, 18.0], [131.499496, 19.0], [131.509094, 20.0], [131.513901, 18.0], [131.528107, 13.0], [131.540695, 16.0], [151.059601, 16.0], [152.071503, 694.0], [157.014008, 15.0], [175.024597, 844.0], [295.127686, 13.0], [309.144592, 14.0], [310.091888, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hexanoic acid, 5-(acetylamino)-4-oxo- (delta mass: 209.0662 Da; putative annotation: N/A; putative formula: C14H11NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_20:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323018", "EXTRACTSCAN": "1479", "SCANS": "1479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-fe7c45b5f4a9164bbbef"}, "peaks": [[58.0284, 28.0], [83.049004, 11.0], [98.059799, 26.0], [100.075302, 63.0], [124.075401, 18.0], [142.086197, 172.0], [144.065704, 76.0], [146.9375, 28.0], [168.065598, 22.0], [186.076508, 999.0], [190.927902, 20.0], [208.058594, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 429.1066 Da; putative annotation: N/A; putative formula: C14H19N7O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "638.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN24d:scan:5377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323019", "EXTRACTSCAN": "1480", "SCANS": "1480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2290000000-56bf09d484f0422aad25"}, "peaks": [[57.032799, 13.0], [59.012199, 12.0], [71.011803, 11.0], [85.027802, 266.0], [92.188599, 10.0], [129.017807, 23.0], [133.012604, 17.0], [147.027802, 23.0], [191.0186, 250.0], [209.029297, 999.0], [638.236023, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 550.1234 Da; putative annotation: N/A; putative formula: C38H19N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN12a:scan:5687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323020", "EXTRACTSCAN": "1481", "SCANS": "1481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2290000000-b8c6506c49e6b976fb53"}, "peaks": [[57.033001, 13.0], [71.012199, 10.0], [85.027802, 255.0], [129.017899, 32.0], [133.013107, 14.0], [147.028503, 22.0], [191.0186, 219.0], [209.029404, 999.0], [210.033401, 16.0], [211.033798, 16.0], [307.122192, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 179.8636 Da; putative annotation: N/A; putative formula: C3O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.873000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4b-B-CC:scan:5907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323021", "EXTRACTSCAN": "1482", "SCANS": "1482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-a95f6c5c8e7b0628aa15"}, "peaks": [[67.017403, 13.0], [72.9916, 33.0], [83.012199, 11.0], [85.028, 177.0], [92.110703, 16.0], [101.022797, 14.0], [111.007401, 999.0], [117.018097, 32.0], [129.018295, 82.0], [135.044098, 18.0], [154.997498, 193.0], [173.008194, 306.0], [179.0345, 33.0], [191.018997, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 119.9495 Da; putative annotation: N/A; putative formula: C6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323022", "EXTRACTSCAN": "1483", "SCANS": "1483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-9802000000-5b9beb4b252406ef8de7"}, "peaks": [[59.012501, 57.0], [71.012497, 41.0], [75.007301, 13.0], [85.028099, 116.0], [87.007301, 27.0], [89.023003, 54.0], [93.033203, 38.0], [96.958702, 949.0], [101.023102, 30.0], [111.043503, 13.0], [113.023201, 14.0], [119.033699, 17.0], [127.038399, 24.0], [131.033997, 12.0], [146.960403, 22.0], [173.044693, 17.0], [174.955597, 26.0], [191.055298, 999.0], [192.059006, 74.0], [311.006012, 329.0], [311.098511, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380387-01_C21H27NO11_ (delta mass: 469.1621 Da; putative annotation: N/A; putative formula: C21H32N3O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_GE6_01_8229:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323023", "EXTRACTSCAN": "1484", "SCANS": "1484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0300900000-8873c37546255228c7d5"}, "peaks": [[101.023499, 37.0], [113.022598, 43.0], [119.036102, 18.0], [130.065308, 296.0], [131.033905, 14.0], [161.043503, 10.0], [174.055206, 16.0], [200.069794, 17.0], [262.108887, 74.0], [306.100311, 77.0], [424.162689, 19.0], [468.151001, 999.0], [469.155487, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 326.1364 Da; putative annotation: N/A; putative formula: C16H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323024", "EXTRACTSCAN": "1485", "SCANS": "1485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8901000000-7d7b431c4dfdc4ba4562"}, "peaks": [[55.018799, 206.0], [55.874599, 54.0], [59.013901, 999.0], [60.9179, 56.0], [63.144001, 58.0], [68.995796, 268.0], [71.014, 435.0], [72.565002, 61.0], [73.029503, 104.0], [83.014397, 61.0], [85.029404, 75.0], [89.024498, 363.0], [91.459198, 264.0], [101.024498, 156.0], [101.060799, 121.0], [107.074203, 72.0], [107.0868, 64.0], [112.985603, 87.0], [113.024696, 171.0], [114.994598, 58.0], [115.076897, 120.0], [117.034599, 78.0], [119.035004, 168.0], [123.009102, 90.0], [125.024399, 129.0], [135.081696, 308.0], [145.029297, 96.0], [153.092499, 328.0], [161.024307, 72.0], [161.046204, 129.0], [163.061096, 172.0], [169.014603, 146.0], [179.056503, 232.0], [179.071304, 108.0], [180.838806, 76.0], [195.102707, 168.0], [197.080795, 77.0], [325.113098, 394.0], [410.905212, 89.0], [505.192413, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 3.4389 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "149.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S064:scan:15363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323025", "EXTRACTSCAN": "1486", "SCANS": "1486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-0d41a5482601e8dcca59"}, "peaks": [[131.035797, 591.0], [145.033096, 249.0], [146.029297, 375.0], [146.057999, 125.0], [146.069397, 999.0], [147.068298, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 149.0523 Da; putative annotation: N/A; putative formula: C5H13NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I49:scan:2143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323026", "EXTRACTSCAN": "1487", "SCANS": "1487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-60f377e41e393ef6d856"}, "peaks": [[59.0145, 39.0], [71.014, 39.0], [89.024902, 54.0], [100.0411, 37.0], [101.024597, 41.0], [119.0355, 12.0], [148.044006, 999.0], [163.061493, 45.0], [181.072495, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 47.4311 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323027", "EXTRACTSCAN": "1488", "SCANS": "1488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3439000000-81e06997c8ab6664242a"}, "peaks": [[59.012402, 209.0], [61.9869, 11.0], [66.205002, 21.0], [71.012398, 66.0], [87.0075, 12.0], [89.022903, 220.0], [101.023003, 67.0], [113.0233, 56.0], [119.033501, 95.0], [131.0336, 27.0], [141.016098, 34.0], [142.018906, 27.0], [143.034103, 43.0], [149.044601, 17.0], [161.044907, 72.0], [179.055695, 321.0], [180.058594, 34.0], [279.232513, 31.0], [280.237305, 105.0], [283.242615, 16.0], [283.265289, 58.0], [284.246796, 15.0], [284.267303, 343.0], [327.234589, 25.0], [328.237488, 26.0], [328.284607, 22.0], [341.108307, 999.0], [342.111389, 203.0], [343.112915, 13.0], [388.155792, 95.0], [388.253815, 83.0], [388.301605, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 45.8313 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:94", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323028", "EXTRACTSCAN": "1489", "SCANS": "1489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-5913000000-8616790386cac3727409"}, "peaks": [[59.012501, 484.0], [71.012497, 378.0], [73.028, 19.0], [76.756599, 10.0], [83.012199, 18.0], [85.028198, 37.0], [87.007202, 30.0], [89.023003, 671.0], [89.605003, 10.0], [95.012398, 22.0], [101.023102, 391.0], [113.023102, 237.0], [119.033798, 341.0], [130.982498, 272.0], [131.033707, 52.0], [131.985306, 13.0], [143.034103, 114.0], [145.097504, 22.0], [146.960693, 11.0], [149.0448, 35.0], [158.9776, 999.0], [159.978607, 32.0], [161.0448, 83.0], [167.553802, 11.0], [174.954895, 19.0], [179.055496, 270.0], [216.969498, 24.0], [220.929092, 16.0], [228.952301, 18.0], [240.030899, 17.0], [244.963898, 23.0], [248.924896, 57.0], [256.947601, 21.0], [257.059387, 19.0], [272.959198, 360.0], [273.961609, 35.0], [302.899994, 32.0], [341.109009, 915.0], [375.103485, 14.0], [387.065704, 20.0], [387.11441, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 27.9963 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:5133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323029", "EXTRACTSCAN": "1490", "SCANS": "1490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9500000000-83893da5dee9a7f4daf5"}, "peaks": [[41.005299, 83.0], [42.8866, 71.0], [44.994598, 414.0], [57.028599, 71.0], [58.837399, 71.0], [59.011101, 999.0], [59.5033, 71.0], [60.013901, 83.0], [71.011902, 634.0], [72.014999, 166.0], [73.026299, 575.0], [73.579697, 71.0], [74.031303, 166.0], [74.7537, 71.0], [79.013298, 83.0], [81.028503, 83.0], [82.036102, 83.0], [83.011497, 331.0], [85.029999, 83.0], [87.005997, 166.0], [89.020599, 705.0], [90.024498, 83.0], [96.020302, 83.0], [97.030998, 414.0], [98.0289, 166.0], [99.009499, 71.0], [100.046997, 71.0], [101.022102, 658.0], [102.027496, 248.0], [110.9963, 83.0], [113.023598, 575.0], [114.026901, 166.0], [116.043602, 83.0], [119.0345, 248.0], [120.039398, 83.0], [125.023499, 166.0], [126.021698, 83.0], [132.028397, 83.0], [143.037399, 166.0], [144.035904, 83.0], [149.045898, 71.0], [155.032806, 71.0], [161.051895, 83.0], [162.046799, 83.0], [179.059006, 248.0], [180.047607, 83.0], [181.398499, 71.0], [182.440994, 71.0], [187.0233, 83.0], [221.073196, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 260.1162 Da; putative annotation: N/A; putative formula: C14H16N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:2182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323030", "EXTRACTSCAN": "1491", "SCANS": "1491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-d58ae3c47600d1785d86"}, "peaks": [[72.009399, 11.0], [82.954498, 50.0], [93.046501, 77.0], [110.073601, 23.0], [136.051407, 11.0], [137.035706, 86.0], [154.061493, 999.0], [172.0755, 24.0], [259.109985, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 198.0488 Da; putative annotation: N/A; putative formula: C4H10N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:7:scan:2825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323031", "EXTRACTSCAN": "1492", "SCANS": "1492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-c713b7e43fc12d94bff2"}, "peaks": [[85.066399, 113.0], [113.062103, 122.0], [115.041, 257.0], [130.087494, 10.0], [131.071503, 17.0], [157.049698, 44.0], [175.059296, 999.0], [373.112488, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sulfasalazine (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:1441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323032", "EXTRACTSCAN": "1493", "SCANS": "1493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1915000000-1a4ce310d2b43b97f01c"}, "peaks": [[50.547901, 19.0], [51.940102, 16.0], [52.4757, 17.0], [53.0098, 16.0], [53.284698, 17.0], [58.420399, 20.0], [59.0126, 37.0], [67.279297, 20.0], [74.023499, 29.0], [81.354698, 22.0], [85.108597, 25.0], [122.022903, 37.0], [123.271202, 21.0], [140.961197, 21.0], [146.859406, 21.0], [151.025894, 31.0], [152.210403, 26.0], [155.839005, 23.0], [196.064301, 45.0], [197.071396, 999.0], [198.075699, 27.0], [212.058594, 70.0], [240.053894, 31.0], [241.0625, 66.0], [289.109894, 72.0], [397.062012, 739.0], [465.318512, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 181.021 Da; putative annotation: N/A; putative formula: C8H9NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN12d:scan:5028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323033", "EXTRACTSCAN": "1494", "SCANS": "1494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-7690000000-a33768724728fab911c7"}, "peaks": [[55.0173, 13.0], [57.032902, 50.0], [58.036301, 15.0], [59.012199, 39.0], [71.012001, 48.0], [72.9916, 19.0], [84.019897, 32.0], [85.023399, 14.0], [85.027802, 849.0], [86.031097, 278.0], [87.007103, 10.0], [89.022697, 27.0], [92.187798, 13.0], [92.192596, 12.0], [96.958397, 68.0], [103.002098, 23.0], [111.007202, 146.0], [112.010498, 88.0], [129.0177, 72.0], [130.021103, 43.0], [133.013107, 72.0], [134.016403, 33.0], [135.0439, 18.0], [136.046997, 18.0], [147.028305, 54.0], [148.032104, 27.0], [154.997192, 21.0], [156.000702, 17.0], [161.023102, 12.0], [173.007507, 64.0], [174.011002, 42.0], [179.034103, 16.0], [180.036194, 16.0], [180.5457, 10.0], [191.018402, 330.0], [192.021805, 198.0], [209.029205, 999.0], [209.990295, 11.0], [210.008102, 34.0], [210.032593, 671.0], [355.5513, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 97.9776 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3F:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323034", "EXTRACTSCAN": "1495", "SCANS": "1495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5790000000-86c47b590cf816655d2a"}, "peaks": [[54.1273, 33.0], [55.7859, 37.0], [66.4216, 34.0], [77.223, 37.0], [77.792801, 33.0], [79.957001, 252.0], [80.964897, 239.0], [85.366302, 36.0], [99.892998, 38.0], [106.154198, 33.0], [108.6651, 39.0], [131.037094, 85.0], [132.045303, 168.0], [134.155701, 43.0], [137.444595, 35.0], [148.755005, 48.0], [148.766296, 50.0], [148.774902, 78.0], [148.784302, 86.0], [148.793594, 76.0], [148.803604, 74.0], [148.811798, 37.0], [172.809006, 35.0], [173.461899, 82.0], [195.880295, 39.0], [201.699295, 34.0], [212.001999, 999.0], [212.013107, 34.0], [235.969803, 36.0], [250.254898, 34.0], [267.563599, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 110.0381 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060082:scan:155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323035", "EXTRACTSCAN": "1496", "SCANS": "1496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1910000000-91ba9c97088e29ec9033"}, "peaks": [[67.433296, 18.0], [68.388, 19.0], [68.518898, 18.0], [68.847504, 17.0], [69.173897, 19.0], [71.728302, 17.0], [75.614998, 18.0], [76.698097, 20.0], [79.385597, 19.0], [79.883499, 18.0], [80.385597, 19.0], [85.029503, 148.0], [86.946899, 17.0], [95.013802, 115.0], [96.009102, 40.0], [96.799103, 17.0], [103.003601, 29.0], [105.903801, 18.0], [113.024399, 999.0], [126.285301, 18.0], [128.035294, 939.0], [131.479797, 19.0], [131.484802, 25.0], [131.4888, 35.0], [131.494995, 69.0], [131.500397, 41.0], [131.508102, 35.0], [131.512802, 125.0], [131.526093, 49.0], [131.539902, 28.0], [131.562698, 21.0], [131.579697, 25.0], [145.843597, 20.0], [155.044907, 19.0], [156.030594, 24.0], [168.791, 24.0], [172.255997, 17.0], [175.024597, 487.0], [182.0457, 70.0], [206.330002, 20.0], [215.655502, 18.0], [217.358902, 19.0], [226.0354, 107.0], [240.051605, 38.0], [241.083405, 30.0], [241.237305, 20.0], [250.030197, 21.0], [266.029907, 44.0], [267.050812, 82.0], [280.678802, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gibberellin A4 (delta mass: 332.1687 Da; putative annotation: N/A; putative formula: C15H29N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_GG7_01_8243:scan:422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323036", "EXTRACTSCAN": "1497", "SCANS": "1497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0029000000-89301a92a63006aca2e5"}, "peaks": [[213.123795, 16.0], [223.146606, 11.0], [225.161407, 27.0], [243.174103, 66.0], [257.119293, 24.0], [269.152802, 23.0], [287.164093, 74.0], [313.14209, 23.0], [331.154297, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 208.0587 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_38_NEG:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323037", "EXTRACTSCAN": "1498", "SCANS": "1498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9543000000-b42e3921d276237a298b"}, "peaks": [[55.118198, 247.0], [59.012798, 623.0], [71.012802, 722.0], [73.435204, 216.0], [77.387001, 220.0], [79.285599, 215.0], [87.7136, 278.0], [88.285797, 254.0], [88.292801, 214.0], [89.023201, 947.0], [94.181198, 219.0], [101.023399, 279.0], [109.500397, 217.0], [113.023201, 295.0], [113.825699, 245.0], [119.033798, 531.0], [169.705505, 220.0], [179.055405, 479.0], [181.564896, 209.0], [219.242294, 999.0], [219.2686, 564.0], [243.171494, 305.0], [303.157898, 321.0], [303.982513, 284.0], [341.110901, 664.0], [348.420013, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 133.0529 Da; putative annotation: N/A; putative formula: C8H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060038:scan:488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323038", "EXTRACTSCAN": "1499", "SCANS": "1499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-3b43843467a0b2cacf30"}, "peaks": [[85.029602, 106.0], [95.013901, 108.0], [99.008797, 13.0], [103.003799, 36.0], [113.024399, 999.0], [131.456604, 11.0], [131.479599, 13.0], [131.490005, 17.0], [131.498001, 22.0], [131.503403, 15.0], [131.508499, 23.0], [131.514801, 28.0], [131.524902, 19.0], [131.534698, 17.0], [131.551102, 11.0], [131.566498, 12.0], [157.014297, 15.0], [175.024704, 780.0], [227.092499, 33.0], [290.066711, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 125.0481 Da; putative annotation: N/A; putative formula: C6H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060051:scan:437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323039", "EXTRACTSCAN": "1500", "SCANS": "1500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-5daff62a6dc5e431d8be"}, "peaks": [[73.085098, 21.0], [84.170403, 19.0], [85.029701, 98.0], [85.790703, 18.0], [86.214104, 19.0], [92.762703, 18.0], [95.014, 117.0], [98.681999, 21.0], [103.003799, 34.0], [110.939201, 16.0], [113.024498, 999.0], [114.177902, 22.0], [116.861397, 16.0], [119.1362, 19.0], [124.040497, 301.0], [131.465393, 25.0], [131.472595, 39.0], [131.4888, 17.0], [131.497894, 40.0], [131.504807, 25.0], [131.512497, 30.0], [131.517899, 57.0], [131.5233, 32.0], [131.527496, 60.0], [131.530304, 49.0], [131.539001, 38.0], [131.547104, 35.0], [131.554504, 29.0], [131.566299, 26.0], [131.584503, 16.0], [139.660095, 20.0], [152.5383, 18.0], [157.672104, 17.0], [175.024796, 776.0], [183.055496, 20.0], [223.994797, 17.0], [226.828003, 19.0], [237.290207, 17.0], [244.519302, 17.0], [253.287003, 16.0], [275.185303, 16.0], [278.597809, 17.0], [282.143494, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 124.0524 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060057:scan:1000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323040", "EXTRACTSCAN": "1501", "SCANS": "1501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-a500da65fce0667cfbb8"}, "peaks": [[85.029503, 106.0], [95.013802, 117.0], [99.008797, 20.0], [103.003601, 27.0], [113.024399, 999.0], [123.044899, 96.0], [129.595795, 11.0], [131.442307, 12.0], [131.471298, 17.0], [131.481003, 26.0], [131.486603, 14.0], [131.493698, 18.0], [131.498993, 36.0], [131.507202, 26.0], [131.521698, 15.0], [131.5578, 11.0], [157.014297, 13.0], [175.024597, 612.0], [198.653198, 12.0], [210.076904, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ac-Asp-Glu (delta mass: 304.0141 Da; putative annotation: N/A; putative formula: C15H13OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD2-0803-NEG:scan:2441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323041", "EXTRACTSCAN": "1502", "SCANS": "1502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0395001000-f261e52790d48b913920"}, "peaks": [[96.008797, 18.0], [128.037094, 208.0], [146.047104, 70.0], [155.046997, 25.0], [182.050003, 113.0], [226.034393, 51.0], [226.045197, 22.0], [283.780212, 30.0], [284.176514, 19.0], [285.075592, 999.0], [303.033813, 20.0], [303.088501, 638.0], [607.078491, 48.0], [607.103821, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 440.0748 Da; putative annotation: N/A; putative formula: C25H17N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323042", "EXTRACTSCAN": "1503", "SCANS": "1503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-842e7d618b6c2b32c906"}, "peaks": [[67.019096, 11.0], [72.993202, 26.0], [85.0298, 184.0], [111.0093, 999.0], [121.030197, 42.0], [129.019897, 117.0], [151.003006, 16.0], [154.999298, 239.0], [173.009903, 862.0], [194.991806, 97.0], [229.049103, 12.0], [295.046295, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 139.9604 Da; putative annotation: N/A; putative formula: C2H4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C3:scan:1682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323043", "EXTRACTSCAN": "1504", "SCANS": "1504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-2912000000-1932d65e1cd0a8dc9ebd"}, "peaks": [[55.9189, 77.0], [57.034199, 68.0], [57.129101, 65.0], [71.963203, 74.0], [79.957802, 156.0], [96.960999, 127.0], [118.169403, 97.0], [122.038399, 167.0], [123.0467, 536.0], [133.791702, 91.0], [151.041199, 999.0], [211.608704, 87.0], [235.107101, 96.0], [295.046692, 104.0], [309.010803, 509.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323044", "EXTRACTSCAN": "1505", "SCANS": "1505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9200000000-0ef07a4d56f13ccdfc3c"}, "peaks": [[59.013802, 641.0], [64.8862, 167.0], [65.870399, 184.0], [67.864799, 195.0], [71.013802, 495.0], [73.029503, 999.0], [85.029503, 316.0], [88.686302, 202.0], [89.024399, 199.0], [91.456596, 162.0], [91.461998, 463.0], [92.380997, 210.0], [118.993202, 225.0], [161.046005, 731.0], [162.983002, 434.0], [200.896896, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 302.1211 Da; putative annotation: N/A; putative formula: C23H14N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000785:scan:3322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323045", "EXTRACTSCAN": "1506", "SCANS": "1506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9344100000-f5d604a338b594f08a91"}, "peaks": [[59.012402, 559.0], [61.9869, 66.0], [65.858101, 307.0], [65.860199, 285.0], [71.012299, 326.0], [75.172401, 40.0], [78.917397, 160.0], [78.957603, 148.0], [80.915199, 52.0], [84.989403, 999.0], [87.575302, 41.0], [89.022903, 324.0], [92.9263, 53.0], [97.715401, 71.0], [101.023003, 344.0], [107.333603, 41.0], [108.541397, 46.0], [113.022797, 166.0], [119.033501, 204.0], [127.839401, 41.0], [143.034103, 52.0], [152.995407, 290.0], [170.214706, 40.0], [179.055801, 85.0], [179.681198, 43.0], [220.946899, 38.0], [241.217194, 42.0], [255.231903, 180.0], [256.236603, 45.0], [279.2323, 550.0], [281.248291, 328.0], [282.252808, 63.0], [283.265198, 337.0], [284.267303, 175.0], [303.231995, 310.0], [304.236389, 61.0], [305.21521, 220.0], [305.248108, 165.0], [327.218109, 44.0], [331.263885, 52.0], [339.201508, 421.0], [341.108002, 304.0], [359.295288, 45.0], [364.199493, 40.0], [480.440399, 407.0], [481.441986, 70.0], [560.414673, 53.0], [561.416382, 44.0], [599.368408, 42.0], [642.490479, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 82.6611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:3323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323046", "EXTRACTSCAN": "1507", "SCANS": "1507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3609000000-444ca5cfd68e19f3f23b"}, "peaks": [[59.012402, 171.0], [71.012299, 66.0], [87.007401, 14.0], [89.022797, 189.0], [101.023003, 63.0], [113.0233, 56.0], [119.033501, 93.0], [131.0336, 21.0], [141.016006, 11.0], [143.033997, 51.0], [145.104706, 92.0], [149.044403, 19.0], [161.044693, 72.0], [179.055603, 311.0], [180.058502, 18.0], [279.231995, 10.0], [283.265106, 18.0], [341.108002, 999.0], [342.111115, 134.0], [363.091003, 55.0], [387.293488, 12.0], [423.243988, 11.0], [423.291412, 10.0], [423.3508, 11.0], [423.386414, 12.0], [423.419403, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100571 Inosine|INO|(?)-Inosine|beta-Inosine|Hypoxanthine 9-beta-D-ribofuranoside|9-beta-D-ribofuranosylhypoxanthine|Hypoxanthine ribonucleoside|Oxiamin|Ribonosine|Trophicardyl (delta mass: 268.406 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.479000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323047", "EXTRACTSCAN": "1508", "SCANS": "1508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-4cf3a28f2572e426302d"}, "peaks": [[65.014397, 27.0], [65.998398, 23.0], [92.025497, 217.0], [108.020401, 169.0], [126.030998, 181.0], [135.031296, 999.0], [136.035904, 40.0], [267.073792, 258.0], [268.077393, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 60.0193 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_58_EMR_04_75_DM_Hilic_neg-EMR_04_75_DM:scan:1541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323048", "EXTRACTSCAN": "1509", "SCANS": "1509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0309000000-0928687cdc3db7bf23d1"}, "peaks": [[59.014198, 22.0], [89.024696, 77.0], [101.024498, 33.0], [113.023903, 42.0], [119.0354, 115.0], [149.048004, 11.0], [161.044998, 25.0], [179.056107, 159.0], [221.011093, 17.0], [343.125397, 999.0], [367.068298, 17.0], [385.078888, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100669 Luteolin-7-O-glucoside|Lutl-7-Glc|Cynaroside|Cinaroside|Glucoluteolin|7-Glucosylluteolin|Luteoloside|Luteolin 7-O-beta-D-glucoside|Luteolin 7-O-glucopyranoside|7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydro (delta mass: 62.9951 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:1656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323049", "EXTRACTSCAN": "1510", "SCANS": "1510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0012-0090400000-ec848b22b93a5ba9c9db"}, "peaks": [[61.987701, 104.0], [107.013702, 18.0], [133.0298, 32.0], [134.037506, 11.0], [149.024307, 12.0], [151.003601, 45.0], [193.383606, 11.0], [199.039703, 16.0], [227.035004, 17.0], [241.053894, 10.0], [256.037811, 56.0], [284.032806, 873.0], [285.040405, 865.0], [285.087097, 15.0], [447.093506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 198.0504 Da; putative annotation: N/A; putative formula: C13H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_18RM_BESC-234-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run904:scan:1114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323050", "EXTRACTSCAN": "1511", "SCANS": "1511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0319080000-bab2649f5233c1ecbde5"}, "peaks": [[108.022003, 23.0], [109.029602, 32.0], [147.919205, 12.0], [152.011597, 141.0], [153.019394, 132.0], [165.019608, 15.0], [175.061203, 14.0], [197.043304, 64.0], [197.056793, 18.0], [202.050507, 13.0], [202.078796, 161.0], [202.095901, 11.0], [202.101196, 18.0], [315.072205, 999.0], [337.054199, 20.0], [353.019012, 25.0], [399.024689, 23.0], [467.011505, 50.0], [513.121887, 989.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 13-Keto-9Z,11E-octadecadienoic acid (delta mass: 330.2415 Da; putative annotation: N/A; putative formula: C19H38S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001_134-17:scan:2234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323051", "EXTRACTSCAN": "1512", "SCANS": "1512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1392000000-ac756b49d7c6d0a899b1"}, "peaks": [[54.138901, 20.0], [57.033199, 39.0], [58.859798, 18.0], [88.864998, 22.0], [96.855301, 28.0], [113.095901, 286.0], [119.442703, 18.0], [137.253601, 23.0], [167.106995, 50.0], [179.107697, 33.0], [181.783997, 19.0], [185.118393, 20.0], [195.137894, 39.0], [200.740402, 24.0], [206.846893, 19.0], [222.877701, 21.0], [234.643906, 23.0], [249.222702, 51.0], [293.212585, 999.0], [311.16861, 292.0], [441.809296, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 64.0159 Da; putative annotation: N/A; putative formula: C2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323052", "EXTRACTSCAN": "1513", "SCANS": "1513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-5245bf51f1b1df795da4"}, "peaks": [[71.0131, 13.0], [73.028801, 138.0], [81.033897, 13.0], [83.049698, 37.0], [85.028999, 37.0], [93.034203, 396.0], [99.008499, 62.0], [99.0448, 53.0], [109.029404, 17.0], [111.044998, 280.0], [113.0243, 20.0], [125.0242, 36.0], [129.019104, 32.0], [137.0242, 151.0], [143.034805, 57.0], [153.019104, 68.0], [155.034805, 144.0], [169.014008, 24.0], [171.029907, 12.0], [173.045303, 999.0], [197.009094, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 342.1165 Da; putative annotation: N/A; putative formula: C15H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:2674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323053", "EXTRACTSCAN": "1514", "SCANS": "1514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-175d9c05b87e17176717"}, "peaks": [[85.066399, 97.0], [113.062103, 93.0], [115.0411, 243.0], [131.071594, 16.0], [157.0495, 29.0], [175.059296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 384.1215 Da; putative annotation: N/A; putative formula: C13H26N2O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323054", "EXTRACTSCAN": "1515", "SCANS": "1515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9814000000-0518f4d54cb25cde6c24"}, "peaks": [[51.213299, 33.0], [59.012402, 896.0], [66.783501, 29.0], [68.653999, 25.0], [70.940598, 27.0], [71.008797, 54.0], [71.012398, 715.0], [71.687103, 28.0], [73.027802, 96.0], [83.012398, 40.0], [85.027901, 121.0], [87.0075, 58.0], [89.023003, 999.0], [95.012199, 47.0], [97.027901, 56.0], [101.023003, 777.0], [113.023102, 450.0], [119.033699, 512.0], [121.028503, 49.0], [125.023102, 401.0], [131.033905, 172.0], [141.018997, 34.0], [143.033798, 155.0], [151.037903, 32.0], [159.1008, 36.0], [161.044495, 213.0], [163.825897, 33.0], [178.296799, 33.0], [179.055099, 195.0], [221.066605, 294.0], [230.467194, 37.0], [245.066498, 49.0], [263.078003, 90.0], [305.939514, 34.0], [315.124908, 128.0], [323.098389, 431.0], [328.950287, 36.0], [340.096313, 234.0], [355.077301, 28.0], [355.118896, 666.0], [355.159485, 63.0], [679.226807, 51.0], [718.389771, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 85.0165 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_86LM_GW-11047-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run160:scan:4566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323055", "EXTRACTSCAN": "1516", "SCANS": "1516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-9305100000-c2e471c1b1ac99e616e7"}, "peaks": [[53.4417, 13.0], [56.126598, 13.0], [56.943199, 15.0], [59.013401, 32.0], [65.2743, 13.0], [66.448303, 14.0], [71.013496, 44.0], [84.008797, 999.0], [89.0242, 132.0], [95.9384, 16.0], [101.0243, 52.0], [104.916801, 15.0], [109.966904, 17.0], [113.024498, 34.0], [117.575798, 16.0], [119.034798, 64.0], [124.484001, 14.0], [124.494797, 16.0], [143.034897, 21.0], [160.550095, 17.0], [161.045395, 30.0], [179.056198, 123.0], [199.219406, 16.0], [231.313995, 16.0], [264.243103, 17.0], [341.1091, 816.0], [344.118988, 39.0], [426.125702, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 224.0617 Da; putative annotation: N/A; putative formula: C2H8N8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P20_C12_30844_12_G3_Neg_yes:scan:1834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323056", "EXTRACTSCAN": "1517", "SCANS": "1517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9600500000-4de25ba6d2a5cbc64f49"}, "peaks": [[57.034199, 24.0], [59.013599, 372.0], [61.988098, 11.0], [69.0345, 24.0], [71.013802, 357.0], [72.992996, 501.0], [73.029404, 98.0], [73.996399, 12.0], [75.008698, 157.0], [78.9589, 11.0], [83.013702, 23.0], [85.029404, 241.0], [86.0327, 12.0], [87.008698, 138.0], [89.0243, 118.0], [95.013802, 45.0], [99.008698, 38.0], [101.0243, 169.0], [103.0037, 119.0], [112.985603, 49.0], [113.024399, 389.0], [114.027496, 34.0], [115.003601, 23.0], [116.011398, 79.0], [129.019302, 37.0], [131.035095, 69.0], [133.014297, 62.0], [157.014099, 28.0], [162.056198, 36.0], [163.024597, 44.0], [174.956207, 12.0], [175.024597, 54.0], [177.128204, 24.0], [193.0354, 245.0], [193.052994, 10.0], [194.039307, 28.0], [196.037994, 38.0], [203.107407, 10.0], [207.038803, 23.0], [221.118698, 58.0], [302.935303, 44.0], [320.946686, 31.0], [416.094208, 999.0], [417.096802, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pentyl .beta.-D-glucopyranoside (delta mass: 132.0416 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323057", "EXTRACTSCAN": "1518", "SCANS": "1518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9a-9720000000-22ac90b2b8529a8e87d3"}, "peaks": [[55.017601, 49.0], [57.0331, 30.0], [58.004601, 16.0], [59.009399, 13.0], [59.012501, 389.0], [69.033203, 11.0], [71.012398, 621.0], [72.991699, 24.0], [73.028, 396.0], [73.032303, 12.0], [75.007401, 22.0], [83.012398, 141.0], [85.028, 353.0], [85.999496, 17.0], [87.007301, 44.0], [89.022903, 176.0], [91.801399, 30.0], [95.012497, 36.0], [97.028099, 31.0], [99.007301, 161.0], [101.023003, 999.0], [101.0299, 20.0], [102.355598, 11.0], [111.007401, 25.0], [113.023003, 373.0], [115.038696, 25.0], [125.023201, 42.0], [129.018097, 23.0], [131.0336, 32.0], [135.044098, 10.0], [143.033707, 42.0], [146.959793, 10.0], [157.085999, 11.0], [159.028702, 63.0], [161.030701, 11.0], [161.044296, 331.0], [205.0336, 13.0], [233.066696, 20.0], [249.133804, 646.0], [250.137604, 17.0], [293.125793, 18.0], [381.175995, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 306.2187 Da; putative annotation: N/A; putative formula: C13H31N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323058", "EXTRACTSCAN": "1519", "SCANS": "1519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910000000-ac33ec5a97d8165dc0b2"}, "peaks": [[50.925701, 35.0], [57.935902, 34.0], [60.478298, 36.0], [61.577702, 36.0], [63.3666, 33.0], [93.033096, 44.0], [121.028198, 109.0], [121.1754, 41.0], [122.035896, 99.0], [123.0439, 360.0], [137.022797, 59.0], [139.038696, 86.0], [147.062607, 47.0], [149.023102, 471.0], [150.030807, 151.0], [151.038895, 999.0], [154.025406, 56.0], [163.075104, 81.0], [165.054794, 80.0], [183.389008, 39.0], [284.03241, 356.0], [285.040192, 121.0], [407.720703, 52.0], [443.247589, 82.0], [475.086395, 77.0], [475.266815, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 35.9762 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68RZM_BESC-847-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run637:scan:2346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323059", "EXTRACTSCAN": "1520", "SCANS": "1520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0950000000-ea254bf88d3b9d25c02b"}, "peaks": [[51.507099, 34.0], [67.156403, 36.0], [69.969597, 36.0], [76.009201, 40.0], [107.036301, 56.0], [108.020203, 44.0], [123.190002, 49.0], [133.015305, 245.0], [150.042099, 999.0], [176.057602, 114.0], [196.606796, 45.0], [266.089294, 992.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 397.3169 Da; putative annotation: N/A; putative formula: C27H43NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.373000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:7208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323060", "EXTRACTSCAN": "1521", "SCANS": "1521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kvk-9305020000-699682dc7e7e944c6c10"}, "peaks": [[50.308601, 117.0], [59.0126, 999.0], [69.624603, 462.0], [69.628799, 276.0], [71.012299, 585.0], [89.023003, 359.0], [96.780296, 264.0], [100.444298, 132.0], [101.023201, 163.0], [108.869301, 116.0], [113.022903, 196.0], [119.033203, 223.0], [130.085495, 184.0], [138.604599, 125.0], [157.133804, 143.0], [206.188202, 135.0], [281.282196, 146.0], [349.235596, 128.0], [352.321899, 763.0], [396.309998, 929.0], [404.952209, 134.0], [576.371887, 573.0], [576.441223, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 386.121 Da; putative annotation: N/A; putative formula: C15H18N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323061", "EXTRACTSCAN": "1522", "SCANS": "1522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-5900000000-e10ea5d1382ca80c683c"}, "peaks": [[56.331902, 53.0], [59.012299, 119.0], [67.1343, 56.0], [68.996902, 61.0], [69.408897, 393.0], [71.012604, 101.0], [73.377296, 50.0], [75.197098, 52.0], [80.548798, 60.0], [96.7771, 74.0], [96.782204, 66.0], [122.035896, 168.0], [123.043602, 553.0], [123.333801, 56.0], [151.038498, 999.0], [154.590897, 57.0], [157.684601, 59.0], [224.968796, 57.0], [267.778015, 61.0], [323.078003, 69.0], [410.094086, 57.0], [540.681824, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 476.3502 Da; putative annotation: N/A; putative formula: C29H48O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_MINUS_NEG:scan:5226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323062", "EXTRACTSCAN": "1523", "SCANS": "1523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9310406000-197789b9b62bdef57274"}, "peaks": [[59.013901, 390.0], [71.013802, 295.0], [73.901802, 51.0], [78.959099, 314.0], [84.086197, 61.0], [89.0242, 383.0], [101.024597, 155.0], [113.025002, 95.0], [119.035301, 106.0], [152.996597, 110.0], [199.170502, 90.0], [203.816605, 56.0], [219.489197, 53.0], [240.028595, 85.0], [253.218307, 85.0], [431.358398, 294.0], [475.347595, 366.0], [495.256104, 103.0], [655.40802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15(S)-Hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoic acid (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230517_03_HETE_100:scan:3099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323063", "EXTRACTSCAN": "1524", "SCANS": "1524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0139000000-37d61020fa12f955c55b"}, "peaks": [[59.013802, 56.0], [99.081497, 11.0], [113.097099, 32.0], [121.102303, 40.0], [133.102493, 10.0], [149.133606, 11.0], [175.1492, 159.0], [203.180695, 31.0], [219.139099, 352.0], [257.227509, 192.0], [275.238098, 13.0], [301.217194, 395.0], [319.227692, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of guanosine CollisionEnergy:102040 (delta mass: 73.9329 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1F:scan:1049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323064", "EXTRACTSCAN": "1525", "SCANS": "1525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0940000000-a86d1e2cc1e511e362e5"}, "peaks": [[53.625301, 38.0], [53.640099, 43.0], [67.621399, 53.0], [76.718201, 47.0], [108.834198, 46.0], [116.341599, 46.0], [123.519402, 45.0], [133.014893, 189.0], [137.468506, 46.0], [140.364807, 45.0], [143.313095, 43.0], [144.330795, 47.0], [149.627197, 45.0], [150.035797, 63.0], [150.041901, 999.0], [154.460999, 41.0], [164.077698, 44.0], [173.459106, 89.0], [176.996994, 44.0], [218.110306, 46.0], [282.084198, 807.0], [316.333496, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3D:scan:894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323065", "EXTRACTSCAN": "1526", "SCANS": "1526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0960000000-a828eb4d86b8494e5855"}, "peaks": [[55.887901, 16.0], [64.4804, 17.0], [66.829102, 17.0], [67.433899, 15.0], [68.342697, 16.0], [93.923599, 15.0], [96.625099, 16.0], [108.019897, 37.0], [110.135002, 18.0], [124.072098, 20.0], [133.015396, 128.0], [134.984406, 17.0], [135.902298, 17.0], [150.035004, 30.0], [150.041794, 870.0], [150.048798, 17.0], [164.809692, 16.0], [171.211594, 17.0], [172.023407, 20.0], [173.462006, 126.0], [176.057404, 113.0], [249.379395, 20.0], [266.089294, 999.0], [266.102997, 15.0], [266.105896, 33.0], [293.819305, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 360.0817 Da; putative annotation: N/A; putative formula: C24H13N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:3513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323066", "EXTRACTSCAN": "1527", "SCANS": "1527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0903000000-f3cdd8ecf4e6f3e2582e"}, "peaks": [[81.034302, 17.0], [83.013702, 12.0], [109.029701, 10.0], [116.928497, 19.0], [121.029701, 12.0], [123.045097, 252.0], [125.0243, 38.0], [137.024307, 20.0], [163.039505, 13.0], [167.034897, 999.0], [181.050003, 25.0], [191.035202, 109.0], [209.044998, 38.0], [329.087494, 557.0], [527.113586, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 420.143 Da; putative annotation: N/A; putative formula: C22H28O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096919_n:scan:880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323067", "EXTRACTSCAN": "1528", "SCANS": "1528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9801000000-4fd9b9912df45213e735"}, "peaks": [[51.435398, 70.0], [59.012402, 698.0], [61.833698, 76.0], [63.420399, 81.0], [71.012299, 592.0], [80.184799, 89.0], [83.012001, 73.0], [86.584999, 84.0], [89.022903, 999.0], [93.083397, 75.0], [101.022903, 372.0], [113.023102, 241.0], [119.033501, 475.0], [131.034302, 100.0], [159.302795, 93.0], [161.044601, 87.0], [165.054596, 209.0], [167.070404, 523.0], [179.033401, 82.0], [179.055603, 321.0], [195.066406, 114.0], [213.113007, 91.0], [343.118988, 181.0], [355.571411, 90.0], [389.162415, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 454.3468 Da; putative annotation: N/A; putative formula: C31H42N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096951_n:scan:2379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323068", "EXTRACTSCAN": "1529", "SCANS": "1529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9543000000-4b461c0f52473cab299b"}, "peaks": [[51.1758, 194.0], [51.671398, 179.0], [59.012299, 800.0], [63.120499, 173.0], [64.153198, 182.0], [64.319801, 166.0], [71.012398, 557.0], [78.958, 355.0], [83.647499, 288.0], [89.023003, 999.0], [101.023003, 336.0], [113.023598, 236.0], [119.033897, 270.0], [141.410706, 239.0], [172.490005, 220.0], [179.055695, 461.0], [179.538803, 213.0], [188.328598, 222.0], [201.0103, 306.0], [206.752701, 222.0], [219.858704, 255.0], [247.173096, 215.0], [249.184601, 286.0], [271.22879, 711.0], [339.2005, 842.0], [339.633698, 239.0], [378.343689, 244.0], [480.33551, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 446.3401 Da; putative annotation: N/A; putative formula: C29H50O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097056_n:scan:2204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323069", "EXTRACTSCAN": "1530", "SCANS": "1530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9804000000-4fedb9ec69e0d0f69c3e"}, "peaks": [[50.8195, 157.0], [51.628101, 147.0], [56.4039, 155.0], [59.012402, 782.0], [64.962997, 156.0], [71.012299, 685.0], [77.836502, 175.0], [89.023003, 916.0], [99.007103, 229.0], [101.023102, 338.0], [105.018204, 238.0], [113.023102, 268.0], [117.697502, 183.0], [119.0336, 343.0], [121.028099, 999.0], [125.096199, 538.0], [145.117004, 205.0], [161.427307, 196.0], [307.194885, 204.0], [311.224396, 242.0], [313.239014, 796.0], [339.200806, 270.0], [445.331909, 291.0], [524.103271, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 102.0319 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323070", "EXTRACTSCAN": "1531", "SCANS": "1531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-107r-8910000000-430fa8b188c39918200a"}, "peaks": [[53.6814, 68.0], [59.009602, 84.0], [59.012402, 954.0], [66.947403, 75.0], [69.650299, 88.0], [71.012299, 597.0], [73.164497, 78.0], [75.007103, 76.0], [81.209297, 84.0], [83.012199, 98.0], [83.7304, 91.0], [83.793404, 94.0], [89.022903, 999.0], [91.016899, 81.0], [96.958504, 251.0], [101.022797, 219.0], [101.720398, 87.0], [113.022903, 244.0], [127.002098, 164.0], [127.0252, 150.0], [130.086197, 425.0], [131.033798, 361.0], [133.049606, 128.0], [142.983002, 127.0], [149.044296, 389.0], [150.040802, 107.0], [151.025101, 395.0], [151.060104, 654.0], [156.997894, 185.0], [168.998398, 267.0], [204.602402, 105.0], [215.004105, 319.0], [222.993698, 88.0], [254.984894, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 342.1193 Da; putative annotation: Junipediol A 8-glucoside; putative formula: C16H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323071", "EXTRACTSCAN": "1532", "SCANS": "1532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-6921150000-8364347dfa46631dff86"}, "peaks": [[59.014099, 253.0], [71.014297, 231.0], [87.009201, 73.0], [89.024696, 596.0], [98.926804, 39.0], [101.024696, 265.0], [113.025299, 157.0], [119.035896, 179.0], [143.036697, 63.0], [149.045898, 88.0], [161.046097, 139.0], [176.315094, 48.0], [179.057007, 746.0], [221.0681, 415.0], [323.098694, 58.0], [341.109406, 169.0], [387.992096, 39.0], [401.058899, 121.0], [407.376892, 43.0], [432.049591, 40.0], [503.162903, 999.0], [575.889282, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 146.0576 Da; putative annotation: 6-DEOXY-L-GALACTOSE; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:4755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323072", "EXTRACTSCAN": "1533", "SCANS": "1533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0739-9602000000-dcd4e525fc9c8755ce33"}, "peaks": [[53.4813, 30.0], [54.172901, 32.0], [57.033901, 55.0], [58.005199, 183.0], [59.013199, 899.0], [71.013298, 959.0], [72.992798, 194.0], [73.0289, 186.0], [80.569504, 35.0], [83.049698, 41.0], [85.029198, 280.0], [87.008499, 151.0], [87.520798, 38.0], [89.024101, 999.0], [89.867302, 37.0], [92.5989, 41.0], [93.034302, 118.0], [99.008499, 68.0], [99.045303, 57.0], [101.024498, 282.0], [103.0401, 173.0], [107.718597, 44.0], [119.034798, 138.0], [119.049896, 47.0], [124.8451, 44.0], [129.056198, 79.0], [145.029602, 43.0], [145.050598, 176.0], [161.045303, 260.0], [163.061203, 759.0], [173.0457, 262.0], [181.072205, 69.0], [183.0121, 809.0], [197.027695, 63.0], [216.008301, 64.0], [265.093506, 43.0], [325.11441, 493.0], [325.183685, 874.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 358.1264 Da; putative annotation: Mussaenosidic acid; putative formula: C16H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323073", "EXTRACTSCAN": "1534", "SCANS": "1534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400030000-0c77bd68245436cbc190"}, "peaks": [[53.845402, 101.0], [59.009998, 125.0], [59.012501, 843.0], [69.193604, 115.0], [70.924797, 256.0], [71.012497, 470.0], [85.028099, 172.0], [89.023003, 276.0], [90.503899, 138.0], [96.332603, 136.0], [101.0233, 143.0], [102.8013, 121.0], [107.049004, 131.0], [107.690498, 124.0], [113.022797, 173.0], [119.033302, 254.0], [134.700607, 117.0], [179.054596, 206.0], [267.794403, 124.0], [271.147797, 135.0], [302.962006, 136.0], [306.719086, 119.0], [537.18042, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 302.1152 Da; putative annotation: [(2R)-1-[(2S)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] 3-(3,4-dihydroxyphenyl)propanoate; putative formula: C17H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097165_n:scan:673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323074", "EXTRACTSCAN": "1535", "SCANS": "1535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9542000000-db4df1671e887f2c8cbf"}, "peaks": [[59.012402, 993.0], [69.743202, 175.0], [71.012299, 641.0], [89.023003, 999.0], [101.023201, 361.0], [113.023598, 239.0], [117.820297, 183.0], [119.033699, 449.0], [142.170197, 217.0], [158.076004, 199.0], [255.070496, 267.0], [270.089813, 434.0], [271.062103, 233.0], [271.098297, 464.0], [301.109192, 411.0], [382.841797, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 144.0785 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:3159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323075", "EXTRACTSCAN": "1536", "SCANS": "1536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6920000000-77ce53bf309da2ba7392"}, "peaks": [[52.107498, 39.0], [56.956501, 47.0], [57.090698, 39.0], [59.012699, 999.0], [60.016102, 103.0], [61.987301, 71.0], [63.042, 42.0], [71.012703, 403.0], [72.016098, 96.0], [89.0233, 319.0], [91.054199, 42.0], [101.0233, 153.0], [102.026703, 64.0], [107.049103, 96.0], [113.023399, 144.0], [114.026604, 63.0], [115.988197, 41.0], [116.0494, 184.0], [117.033203, 37.0], [117.052696, 197.0], [119.033897, 106.0], [120.0373, 67.0], [120.835403, 45.0], [123.043602, 41.0], [128.602402, 40.0], [134.036102, 267.0], [135.0439, 238.0], [135.947998, 35.0], [136.241806, 43.0], [160.039398, 220.0], [161.042603, 355.0], [163.039001, 374.0], [165.089706, 36.0], [177.322205, 39.0], [194.079102, 44.0], [197.346893, 45.0], [202.050003, 61.0], [203.053497, 201.0], [207.029007, 106.0], [218.578995, 83.0], [233.163101, 40.0], [249.667206, 40.0], [263.074707, 198.0], [293.412994, 39.0], [298.909302, 40.0], [303.472992, 77.0], [303.525085, 44.0], [305.118591, 44.0], [323.095886, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 120.0423 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Saliva:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323076", "EXTRACTSCAN": "1537", "SCANS": "1537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9521000000-b868cba9c491b5cd8f51"}, "peaks": [[52.9916, 20.0], [53.9207, 19.0], [70.695297, 23.0], [71.706703, 26.0], [82.759102, 22.0], [83.013603, 112.0], [87.003197, 32.0], [87.008598, 999.0], [89.0243, 49.0], [96.959801, 44.0], [98.061096, 29.0], [100.040199, 36.0], [119.034698, 95.0], [123.514603, 25.0], [140.035004, 49.0], [142.050903, 402.0], [170.0457, 232.0], [202.073196, 53.0], [206.968903, 245.0], [290.088013, 44.0], [308.098511, 207.0], [426.212891, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 920.9936 Da; putative annotation: N/A; putative formula: C63H124N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1246.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_RC11_01_3169:scan:460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323077", "EXTRACTSCAN": "1538", "SCANS": "1538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-0e37fc7fb54293a6a8b9"}, "peaks": [[183.013504, 12.0], [197.026794, 40.0], [230.025803, 36.0], [323.171387, 11.0], [325.185303, 999.0], [326.188904, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of rutin (delta mass: 1017.5883 Da; putative annotation: N/A; putative formula: C52H83N5O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1626.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_RC4_01_2981:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323078", "EXTRACTSCAN": "1539", "SCANS": "1539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0007009000-afb0e8fc60232e68a0fe"}, "peaks": [[149.694595, 15.0], [151.003204, 40.0], [178.997498, 64.0], [190.023697, 14.0], [207.032104, 12.0], [245.048294, 10.0], [255.514603, 10.0], [271.025604, 35.0], [272.014709, 11.0], [272.034912, 14.0], [287.96759, 24.0], [300.027893, 749.0], [301.033112, 350.0], [302.037994, 88.0], [608.178284, 11.0], [608.655518, 15.0], [608.887085, 13.0], [609.146912, 999.0], [610.150391, 254.0], [611.157593, 88.0], [612.179688, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of avicularin (delta mass: 1303.2609 Da; putative annotation: N/A; putative formula: C83H167N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1736.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_RE12_01_3001:scan:232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323079", "EXTRACTSCAN": "1540", "SCANS": "1540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0007900000-2ccdfbe55cb6ee27ebe5"}, "peaks": [[121.039597, 12.0], [151.014099, 10.0], [178.999405, 14.0], [271.020813, 18.0], [300.0289, 420.0], [301.035614, 485.0], [301.884003, 10.0], [302.039093, 61.0], [433.079193, 999.0], [434.084198, 205.0], [435.062897, 25.0], [867.166809, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 610.1509 Da; putative annotation: N/A; putative formula: C31H30O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1219.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_RE6_01_3176:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323080", "EXTRACTSCAN": "1541", "SCANS": "1541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0090008000-24d99c9c31b486efa3ea"}, "peaks": [[178.998199, 11.0], [227.032196, 27.0], [255.027603, 86.0], [256.041809, 15.0], [257.045593, 12.0], [283.028992, 29.0], [284.033295, 826.0], [284.681, 10.0], [285.038605, 281.0], [286.033203, 13.0], [300.028015, 16.0], [429.086212, 22.0], [609.146484, 999.0], [610.152588, 249.0], [611.145813, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 47.016 Da; putative annotation: N/A; putative formula: C4HNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_E2:scan:100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323081", "EXTRACTSCAN": "1542", "SCANS": "1542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6901000000-04bec00515eb11114eff"}, "peaks": [[50.137001, 127.0], [57.102501, 122.0], [59.013199, 330.0], [63.372299, 156.0], [71.013199, 177.0], [83.986504, 177.0], [87.276001, 158.0], [89.024101, 557.0], [93.670898, 153.0], [101.024399, 348.0], [106.795197, 151.0], [106.986298, 999.0], [108.679604, 149.0], [113.024597, 287.0], [119.034798, 217.0], [153.731903, 149.0], [179.0569, 211.0], [195.077698, 165.0], [341.1091, 522.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 165.0445 Da; putative annotation: N/A; putative formula: C9H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_QC_04:scan:4574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323082", "EXTRACTSCAN": "1543", "SCANS": "1543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-e3ce8854578b3de20437"}, "peaks": [[59.0121, 206.0], [63.960899, 47.0], [65.532997, 17.0], [71.012001, 143.0], [76.968597, 32.0], [79.955803, 41.0], [89.022903, 225.0], [95.012001, 21.0], [100.038803, 94.0], [101.022797, 103.0], [113.022797, 189.0], [119.033302, 102.0], [161.044403, 79.0], [164.037201, 999.0], [164.061996, 31.0], [179.054596, 229.0], [222.296494, 20.0], [493.192902, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 222.0979 Da; putative annotation: N/A; putative formula: C7H10N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323083", "EXTRACTSCAN": "1544", "SCANS": "1544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0901000000-a64f0c631466ff43d965"}, "peaks": [[91.057198, 44.0], [108.043404, 63.0], [115.039497, 491.0], [122.062401, 67.0], [123.054199, 34.0], [129.103806, 104.0], [138.058701, 179.0], [150.056198, 935.0], [153.065308, 57.0], [155.033707, 76.0], [166.050797, 275.0], [168.066803, 999.0], [199.076508, 129.0], [226.117401, 229.0], [300.213287, 212.0], [390.240814, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 190.0845 Da; putative annotation: N/A; putative formula: C8H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323084", "EXTRACTSCAN": "1545", "SCANS": "1545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0py0-9501000000-fa0a5a4dd1d06ab01a48"}, "peaks": [[53.104099, 250.0], [53.462799, 283.0], [53.693901, 324.0], [59.012901, 919.0], [59.446499, 280.0], [60.1488, 260.0], [65.287201, 252.0], [66.740501, 283.0], [68.026001, 249.0], [71.012802, 490.0], [72.580597, 307.0], [77.343399, 269.0], [89.023399, 999.0], [101.023499, 442.0], [101.649101, 304.0], [113.023399, 513.0], [119.033699, 505.0], [128.034698, 644.0], [154.175003, 264.0], [172.774002, 254.0], [207.087296, 303.0], [319.354706, 293.0], [369.142487, 471.0], [395.04361, 286.0], [506.076508, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 58.0061 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323085", "EXTRACTSCAN": "1546", "SCANS": "1546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9305000000-362ca31feb8526d7efbe"}, "peaks": [[59.012699, 399.0], [63.5723, 103.0], [67.062798, 103.0], [68.933601, 99.0], [71.012802, 189.0], [74.345001, 96.0], [75.007599, 461.0], [87.007599, 130.0], [89.023399, 999.0], [101.023003, 164.0], [113.023499, 181.0], [119.033798, 142.0], [141.018494, 184.0], [149.044998, 132.0], [176.587402, 98.0], [179.056, 107.0], [181.869003, 112.0], [220.269897, 102.0], [258.589691, 107.0], [306.193787, 131.0], [309.08371, 168.0], [339.092987, 274.0], [399.114197, 955.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 92.0265 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323086", "EXTRACTSCAN": "1547", "SCANS": "1547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-8910000000-8a3fc71b134708c01218"}, "peaks": [[59.012798, 771.0], [61.987099, 163.0], [71.012802, 999.0], [73.028801, 259.0], [74.167198, 120.0], [85.028503, 236.0], [87.007896, 114.0], [89.023499, 789.0], [98.713997, 101.0], [98.7686, 107.0], [99.008102, 167.0], [101.0233, 843.0], [101.7257, 126.0], [109.028503, 203.0], [111.008301, 145.0], [111.018898, 169.0], [113.023399, 379.0], [116.927803, 125.0], [119.033997, 344.0], [125.023697, 194.0], [128.035004, 261.0], [131.0345, 146.0], [143.034103, 266.0], [153.119995, 123.0], [161.044693, 851.0], [184.934494, 119.0], [221.018494, 202.0], [221.040298, 148.0], [221.067505, 139.0], [245.066498, 273.0], [247.459305, 132.0], [303.093414, 152.0], [343.375488, 119.0], [345.148285, 169.0], [433.136597, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 280.1311 Da; putative annotation: N/A; putative formula: C15H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:1885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323087", "EXTRACTSCAN": "1548", "SCANS": "1548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9430400000-f546cb26a9d880ee5074"}, "peaks": [[51.0219, 62.0], [53.378201, 55.0], [54.9967, 55.0], [57.033199, 216.0], [59.012501, 842.0], [62.857601, 55.0], [71.012497, 462.0], [83.048798, 125.0], [85.028099, 254.0], [88.039101, 66.0], [89.023003, 261.0], [95.049004, 85.0], [97.064598, 102.0], [97.238998, 58.0], [101.022903, 142.0], [113.022697, 118.0], [119.033203, 128.0], [128.223999, 56.0], [139.0383, 96.0], [147.043503, 57.0], [147.080704, 90.0], [149.095993, 90.0], [152.009903, 78.0], [177.0905, 392.0], [185.777695, 57.0], [217.122406, 217.0], [221.081894, 81.0], [261.112701, 139.0], [271.146301, 67.0], [279.122894, 348.0], [294.125092, 65.0], [373.113892, 122.0], [437.310486, 79.0], [459.129486, 157.0], [459.189606, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 172.081 Da; putative annotation: N/A; putative formula: C12H13O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:1348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323088", "EXTRACTSCAN": "1549", "SCANS": "1549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9510000000-fed02e8b69417664ef57"}, "peaks": [[57.034, 685.0], [59.010201, 44.0], [59.013302, 999.0], [67.477303, 32.0], [68.995003, 183.0], [69.573196, 29.0], [71.013199, 416.0], [72.991997, 34.0], [73.029297, 191.0], [78.547699, 28.0], [83.013603, 37.0], [83.050201, 225.0], [85.028999, 126.0], [87.0084, 31.0], [87.848198, 38.0], [88.852501, 31.0], [89.024399, 358.0], [90.508698, 36.0], [97.029602, 43.0], [97.345001, 31.0], [99.044899, 987.0], [101.024498, 474.0], [112.985802, 373.0], [113.024597, 299.0], [113.061302, 36.0], [119.035103, 190.0], [119.498398, 34.0], [123.046097, 71.0], [125.0242, 456.0], [127.559196, 32.0], [129.242905, 34.0], [130.992493, 236.0], [131.0354, 50.0], [137.098297, 39.0], [161.025406, 35.0], [161.046707, 126.0], [167.035904, 74.0], [175.075699, 40.0], [177.945007, 33.0], [179.055695, 44.0], [189.092606, 222.0], [207.749207, 33.0], [210.404495, 34.0], [295.133392, 495.0], [315.157593, 97.0], [321.618103, 35.0], [360.731812, 39.0], [420.361298, 40.0], [477.212708, 298.0], [506.2388, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-2-carboxylic acid (delta mass: 185.9992 Da; putative annotation: N/A; putative formula: C8H10O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:2673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323089", "EXTRACTSCAN": "1550", "SCANS": "1550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0912000000-bd22e3fdf1689f1abfea"}, "peaks": [[79.956398, 58.0], [80.964401, 25.0], [96.959099, 39.0], [116.049698, 278.0], [160.039795, 999.0], [160.051605, 20.0], [183.011703, 13.0], [219.493195, 22.0], [222.092499, 97.0], [251.026306, 20.0], [258.157715, 18.0], [266.049805, 19.0], [266.083313, 53.0], [270.122498, 14.0], [302.050293, 25.0], [302.146515, 18.0], [302.184906, 25.0], [346.040405, 178.0], [346.078796, 13.0], [346.127289, 49.0], [346.178589, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU131753 2,3,4-Trihydroxbenzophenone|2,3,4-Trihydroxybenzophenone|phenyl-(2,3,4-trihydroxyphenyl)methanone (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:3969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323090", "EXTRACTSCAN": "1551", "SCANS": "1551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9610000000-9d95ce88b8443de037c6"}, "peaks": [[91.018799, 999.0], [93.0345, 726.0], [101.723396, 23.0], [109.029404, 90.0], [117.0345, 50.0], [135.008698, 606.0], [135.014496, 31.0], [153.019196, 245.0], [156.211197, 25.0], [157.065506, 28.0], [183.012207, 52.0], [185.060699, 107.0], [205.519501, 26.0], [229.050507, 217.0], [250.603195, 23.0], [251.791794, 23.0], [264.71759, 22.0], [270.382385, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1-Methyl-1H-pyrazol-4-yl)-1H-benzimidazole (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:29:scan:724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323091", "EXTRACTSCAN": "1552", "SCANS": "1552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-edc0799fbdbfeb9bcca3"}, "peaks": [[74.419502, 18.0], [102.795601, 22.0], [103.810997, 20.0], [112.009003, 17.0], [150.914993, 59.0], [156.055801, 25.0], [182.060196, 36.0], [194.905396, 21.0], [197.082794, 999.0], [220.206497, 22.0], [241.175903, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 238.1569 Da; putative annotation: N/A; putative formula: C14H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:10338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323092", "EXTRACTSCAN": "1553", "SCANS": "1553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9411100000-a3468f4625a64ec24b86"}, "peaks": [[50.280602, 84.0], [50.521801, 86.0], [50.783699, 94.0], [53.9897, 95.0], [55.489201, 81.0], [59.013199, 588.0], [59.876598, 101.0], [61.499599, 102.0], [62.499001, 98.0], [62.7939, 90.0], [64.379402, 93.0], [64.738701, 96.0], [65.993698, 84.0], [68.751404, 93.0], [71.013298, 449.0], [73.0756, 110.0], [75.919601, 99.0], [80.621002, 105.0], [89.024101, 999.0], [91.913597, 366.0], [94.915604, 94.0], [96.041801, 113.0], [100.345596, 111.0], [101.0243, 319.0], [113.024498, 192.0], [116.928497, 225.0], [119.035004, 331.0], [134.163193, 119.0], [150.657303, 109.0], [162.091202, 121.0], [162.505096, 139.0], [191.055801, 118.0], [195.209198, 124.0], [198.464706, 114.0], [237.149597, 352.0], [299.991791, 167.0], [301.819397, 118.0], [316.797607, 118.0], [373.186798, 407.0], [417.047699, 265.0], [417.130005, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100656 Isorhamnetin-3-O-glucoside|Isor-3-Glc|Isorhamnetin-3-beta-D-galactopyranoside (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323093", "EXTRACTSCAN": "1554", "SCANS": "1554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01xx-1293200000-43c35b63f5e00101a57b"}, "peaks": [[57.4953, 35.0], [65.003197, 42.0], [68.995903, 232.0], [78.959099, 43.0], [91.357201, 40.0], [91.463501, 109.0], [112.985802, 78.0], [133.029297, 77.0], [142.038803, 47.0], [143.049805, 51.0], [145.030502, 59.0], [151.004105, 71.0], [169.029907, 61.0], [169.7211, 46.0], [171.045807, 77.0], [187.039902, 79.0], [198.033295, 53.0], [199.040802, 156.0], [201.020004, 82.0], [215.035599, 131.0], [226.026001, 87.0], [227.035095, 105.0], [230.063202, 45.0], [242.022797, 377.0], [243.030197, 778.0], [257.04599, 176.0], [270.017212, 231.0], [271.024811, 751.0], [285.040497, 218.0], [286.0448, 71.0], [299.019012, 215.0], [300.027802, 76.0], [314.044312, 788.0], [315.052094, 341.0], [477.103302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 400.0761 Da; putative annotation: N/A; putative formula: C18H17N4O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323094", "EXTRACTSCAN": "1555", "SCANS": "1555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kk-9706100000-9a61db6cb7d9e304bde8"}, "peaks": [[59.012501, 455.0], [59.0154, 32.0], [61.986801, 20.0], [64.223198, 14.0], [71.012497, 375.0], [71.016197, 31.0], [73.028397, 20.0], [74.960701, 102.0], [83.012604, 18.0], [85.028198, 47.0], [87.007797, 23.0], [88.986801, 22.0], [89.023201, 637.0], [90.026703, 20.0], [92.927498, 31.0], [92.958603, 39.0], [96.9589, 40.0], [101.023201, 267.0], [113.023201, 235.0], [116.971298, 317.0], [118.968498, 40.0], [119.0336, 194.0], [128.971298, 99.0], [131.033707, 37.0], [135.915802, 19.0], [143.034103, 58.0], [146.981598, 24.0], [149.0448, 20.0], [161.044693, 56.0], [176.992905, 64.0], [179.055603, 137.0], [185.314697, 16.0], [341.109192, 422.0], [341.14859, 24.0], [342.110504, 45.0], [399.067902, 999.0], [400.070404, 132.0], [401.064514, 104.0], [555.617126, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 230.0402 Da; putative annotation: N/A; putative formula: C13H10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323095", "EXTRACTSCAN": "1556", "SCANS": "1556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05to-9704000000-49e0afe3bc5249e4fc1f"}, "peaks": [[58.004601, 51.0], [59.012501, 780.0], [60.0158, 19.0], [61.987, 130.0], [63.991299, 34.0], [71.012497, 655.0], [72.0159, 24.0], [72.991898, 23.0], [73.028099, 26.0], [85.028099, 102.0], [87.0075, 43.0], [89.023102, 872.0], [90.026497, 30.0], [95.012497, 35.0], [96.958801, 36.0], [101.023201, 316.0], [102.026299, 16.0], [102.987602, 34.0], [113.023201, 262.0], [114.026497, 13.0], [119.033798, 244.0], [120.0373, 19.0], [121.028503, 63.0], [126.987602, 16.0], [127.0, 26.0], [131.0336, 35.0], [143.034393, 69.0], [149.044495, 14.0], [153.003601, 17.0], [161.044403, 85.0], [165.018494, 534.0], [166.021896, 166.0], [167.023407, 39.0], [179.055298, 297.0], [180.058807, 19.0], [195.014297, 47.0], [207.029495, 25.0], [243.036102, 104.0], [244.037903, 14.0], [327.072388, 180.0], [328.076294, 99.0], [329.078186, 33.0], [341.109314, 999.0], [342.112396, 181.0], [343.114502, 19.0], [363.088287, 13.0], [407.029785, 75.0], [408.032715, 35.0], [409.033691, 22.0], [409.090912, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ferulic acid CollisionEnergy:102040 (delta mass: 72.0207 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323096", "EXTRACTSCAN": "1557", "SCANS": "1557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005c-0900000000-6443f49b0acd69a4b2ff"}, "peaks": [[59.012299, 23.0], [71.012497, 13.0], [86.984001, 10.0], [91.796799, 22.0], [91.802498, 18.0], [121.028397, 40.0], [132.019897, 15.0], [133.028, 50.0], [134.035995, 963.0], [135.044205, 13.0], [137.023193, 189.0], [139.038696, 55.0], [147.043701, 31.0], [149.059601, 443.0], [150.031204, 21.0], [156.775101, 11.0], [160.015396, 246.0], [161.023605, 19.0], [175.038895, 230.0], [176.047302, 28.0], [176.505493, 10.0], [177.018707, 16.0], [178.026093, 850.0], [191.034607, 11.0], [191.070404, 21.0], [193.049606, 999.0], [193.068497, 17.0], [206.057404, 22.0], [221.082397, 12.0], [233.008102, 18.0], [247.058899, 12.0], [250.046997, 23.0], [257.123596, 11.0], [265.071899, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000531 4-Methoxy-3-indolylmethyl glucosinolate (delta mass: 478.0727 Da; putative annotation: N/A; putative formula: C28H19N2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_28_st2a_Amb_1h_5ul_ddms2:scan:3460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323097", "EXTRACTSCAN": "1558", "SCANS": "1558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9010100000-fd252928e35e22544b33"}, "peaks": [[74.989799, 174.0], [79.9562, 165.0], [80.963898, 15.0], [85.028397, 11.0], [95.951103, 510.0], [96.9589, 999.0], [138.969498, 19.0], [235.054092, 75.0], [241.001694, 84.0], [259.012299, 65.0], [274.989807, 20.0], [477.06311, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 181.5289 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323098", "EXTRACTSCAN": "1559", "SCANS": "1559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9123000000-f1c01e46c246f7a6a992"}, "peaks": [[52.137199, 25.0], [53.221802, 31.0], [54.060299, 24.0], [57.764999, 35.0], [78.959198, 999.0], [78.9618, 38.0], [96.969803, 77.0], [100.6287, 27.0], [113.588203, 28.0], [150.042603, 38.0], [164.522095, 29.0], [182.627197, 26.0], [211.001999, 141.0], [221.146393, 43.0], [222.126999, 29.0], [253.703293, 30.0], [262.826996, 151.0], [362.051514, 492.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 550.2187 Da; putative annotation: N/A; putative formula: C36H38O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:10316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323099", "EXTRACTSCAN": "1560", "SCANS": "1560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-1379000000-2287786d28379a099cd0"}, "peaks": [[55.624599, 11.0], [56.838501, 12.0], [60.0271, 12.0], [61.888901, 11.0], [64.063698, 13.0], [76.650101, 14.0], [81.699097, 15.0], [82.905998, 13.0], [83.049698, 60.0], [84.723701, 16.0], [88.705803, 15.0], [91.912201, 31.0], [91.915001, 32.0], [108.944504, 14.0], [109.029404, 24.0], [119.729301, 15.0], [121.029404, 88.0], [121.461998, 16.0], [140.602997, 14.0], [143.023499, 14.0], [147.044998, 24.0], [195.100006, 338.0], [205.086594, 277.0], [206.090195, 54.0], [209.079498, 27.0], [221.0793, 689.0], [222.082703, 75.0], [225.338394, 15.0], [227.068604, 80.0], [228.072601, 22.0], [228.197601, 15.0], [239.089706, 62.0], [249.593597, 16.0], [327.123596, 999.0], [328.126801, 216.0], [333.847412, 14.0], [343.372314, 16.0], [349.105896, 217.0], [350.1091, 35.0], [393.640594, 15.0], [408.667114, 15.0], [455.419495, 15.0], [465.426788, 18.0], [468.526794, 19.0], [523.161804, 15.0], [524.575989, 15.0], [555.835876, 17.0], [560.995728, 15.0], [604.531494, 16.0], [639.338928, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 192.0381 Da; putative annotation: N/A; putative formula: C5H8N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:1525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323100", "EXTRACTSCAN": "1561", "SCANS": "1561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3490000000-fffcf62e5e687dc4ac8c"}, "peaks": [[57.034901, 38.0], [78.959099, 34.0], [85.028603, 16.0], [87.007896, 64.0], [96.6623, 11.0], [96.969398, 185.0], [99.0084, 11.0], [101.023903, 14.0], [111.008301, 11.0], [117.020897, 19.0], [129.016296, 39.0], [138.9785, 30.0], [147.029602, 73.0], [168.988403, 30.0], [191.015305, 155.0], [199.002701, 95.0], [259.022614, 999.0], [352.98819, 11.0], [353.009888, 19.0], [451.050995, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 230.0425 Da; putative annotation: N/A; putative formula: C9H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH3-0803-NEG:scan:2230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323101", "EXTRACTSCAN": "1562", "SCANS": "1562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1129000000-1b70ee9baecaecff1bf5"}, "peaks": [[78.959801, 24.0], [96.969803, 88.0], [138.983795, 13.0], [199.000595, 133.0], [210.999893, 48.0], [229.011795, 159.0], [282.039612, 105.0], [300.049805, 999.0], [529.942383, 22.0], [530.06488, 50.0], [530.09137, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltryptophan (delta mass: 173.9653 Da; putative annotation: N/A; putative formula: C4H3N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_H:scan:2219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323102", "EXTRACTSCAN": "1563", "SCANS": "1563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2190000000-8362279fd60b26b545be"}, "peaks": [[58.0284, 27.0], [70.028297, 73.0], [71.197601, 11.0], [72.044098, 21.0], [74.0233, 277.0], [96.731003, 11.0], [98.0233, 44.0], [116.033997, 221.0], [116.048798, 38.0], [119.015602, 45.0], [159.091904, 12.0], [201.102905, 64.0], [203.082001, 591.0], [204.085297, 23.0], [245.093201, 999.0], [246.096497, 49.0], [400.240204, 22.0], [419.167511, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-L-tryptophan (delta mass: 220.0851 Da; putative annotation: N/A; putative formula: C11H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_D:scan:2118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323103", "EXTRACTSCAN": "1564", "SCANS": "1564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-e55164fd75ce26c5e184"}, "peaks": [[72.007599, 17.0], [74.0233, 89.0], [114.932701, 13.0], [116.927101, 13.0], [119.015701, 20.0], [132.044296, 128.0], [144.044403, 200.0], [158.059998, 35.0], [175.086807, 50.0], [202.050995, 16.0], [219.077194, 999.0], [220.080704, 43.0], [237.088196, 24.0], [343.181091, 19.0], [361.191711, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 378.1589 Da; putative annotation: N/A; putative formula: C23H26N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_10:scan:3311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323104", "EXTRACTSCAN": "1565", "SCANS": "1565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-74b3a7d45abeb4ee1022"}, "peaks": [[59.0126, 196.0], [68.731201, 11.0], [116.049599, 78.0], [142.065399, 40.0], [144.081207, 29.0], [188.053894, 19.0], [188.058502, 19.0], [188.071304, 999.0], [264.554993, 10.0], [377.151489, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 164.0685 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_03:scan:2674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323105", "EXTRACTSCAN": "1566", "SCANS": "1566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-361d5e60fb03eb76da6a"}, "peaks": [[59.012501, 214.0], [70.012901, 13.0], [99.9245, 32.0], [101.023201, 20.0], [115.919502, 17.0], [116.0495, 86.0], [116.928001, 11.0], [142.065201, 30.0], [144.080994, 30.0], [163.060394, 63.0], [188.070999, 999.0], [324.868988, 11.0], [352.141602, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 203.0781 Da; putative annotation: N/A; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:3620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323106", "EXTRACTSCAN": "1567", "SCANS": "1567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2143900000-d48bb985ac4544d1a76d"}, "peaks": [[78.959999, 98.0], [96.010201, 27.0], [96.969597, 291.0], [109.036102, 29.0], [113.035103, 51.0], [124.042099, 23.0], [138.979599, 16.0], [168.994507, 67.0], [171.111298, 18.0], [179.044403, 28.0], [198.998596, 49.0], [223.001007, 10.0], [241.014099, 48.0], [259.021393, 635.0], [299.090393, 60.0], [301.034698, 24.0], [343.042786, 275.0], [361.053314, 262.0], [374.153412, 53.0], [444.087097, 175.0], [444.157715, 44.0], [444.177002, 29.0], [462.100311, 999.0], [462.176514, 185.0], [462.193695, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 196.0345 Da; putative annotation: N/A; putative formula: C10H6F2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323107", "EXTRACTSCAN": "1568", "SCANS": "1568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3901000000-94cb7e9042637730bbc9"}, "peaks": [[73.028999, 114.0], [83.049896, 30.0], [85.029198, 31.0], [93.034302, 413.0], [94.037697, 29.0], [99.008598, 61.0], [99.044998, 58.0], [111.045097, 294.0], [112.0485, 21.0], [129.019394, 30.0], [137.024307, 146.0], [138.027603, 14.0], [143.034805, 51.0], [155.034897, 188.0], [156.038101, 17.0], [173.045303, 999.0], [174.048706, 92.0], [369.079803, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 36.0724 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:8911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323108", "EXTRACTSCAN": "1569", "SCANS": "1569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9311000000-6926912eac06524be46f"}, "peaks": [[52.506901, 145.0], [53.0854, 205.0], [54.948399, 154.0], [58.432598, 155.0], [59.013199, 524.0], [59.122299, 168.0], [59.360298, 139.0], [64.270699, 175.0], [65.704697, 156.0], [65.963997, 172.0], [69.889801, 188.0], [71.013199, 310.0], [74.566399, 174.0], [80.696602, 182.0], [89.023903, 999.0], [91.912003, 271.0], [91.914597, 469.0], [96.692101, 159.0], [98.215302, 165.0], [101.024399, 305.0], [119.035103, 424.0], [120.5485, 175.0], [164.071304, 189.0], [175.641693, 199.0], [179.056305, 261.0], [180.503494, 170.0], [184.916504, 188.0], [189.572098, 169.0], [209.652603, 192.0], [278.974701, 183.0], [282.471802, 222.0], [312.3508, 220.0], [314.394806, 187.0], [328.490997, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Cinnamoylglycine (delta mass: 227.0526 Da; putative annotation: N/A; putative formula: C5HN13O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:7256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323109", "EXTRACTSCAN": "1570", "SCANS": "1570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0690000000-de78f24ac1cbaff323ff"}, "peaks": [[74.023102, 11.0], [103.053497, 10.0], [117.069199, 52.0], [130.064407, 109.0], [132.0802, 26.0], [160.074905, 506.0], [161.0784, 15.0], [204.064697, 999.0], [205.0681, 29.0], [226.046997, 25.0], [431.117004, 77.0], [431.204803, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine-5'-monophosphate (delta mass: 72.0218 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323110", "EXTRACTSCAN": "1571", "SCANS": "1571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9212000000-9de18b81cd1381a83b54"}, "peaks": [[52.216702, 18.0], [53.093102, 18.0], [54.800499, 19.0], [55.117298, 20.0], [56.038601, 19.0], [58.025799, 18.0], [62.4617, 19.0], [64.361198, 19.0], [67.124397, 20.0], [73.143204, 24.0], [74.473297, 30.0], [78.958099, 999.0], [82.518303, 25.0], [93.814003, 19.0], [96.968498, 61.0], [98.998299, 18.0], [103.077904, 31.0], [106.845596, 17.0], [116.364403, 28.0], [143.162903, 21.0], [146.960602, 46.0], [150.041504, 48.0], [170.893204, 20.0], [174.955795, 111.0], [209.564499, 34.0], [211.000793, 89.0], [232.082901, 19.0], [238.204605, 22.0], [240.942902, 19.0], [246.212997, 17.0], [263.912598, 29.0], [264.244293, 20.0], [303.497803, 21.0], [342.567902, 21.0], [362.051208, 244.0], [363.053894, 26.0], [417.963593, 29.0], [434.070587, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 67.8243 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.933000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098371_n:scan:102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323111", "EXTRACTSCAN": "1572", "SCANS": "1572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7914000000-0ca0e63c1da4181db173"}, "peaks": [[59.012402, 522.0], [71.012299, 374.0], [72.991402, 19.0], [73.027702, 17.0], [75.007202, 25.0], [78.929001, 12.0], [84.989403, 17.0], [85.027901, 53.0], [87.007202, 42.0], [89.022903, 788.0], [91.9058, 12.0], [92.926498, 25.0], [94.979301, 39.0], [95.012398, 18.0], [101.022903, 354.0], [102.955101, 23.0], [102.9869, 29.0], [104.952202, 14.0], [105.0177, 14.0], [112.983902, 13.0], [113.022903, 287.0], [115.995499, 19.0], [119.033501, 364.0], [125.023102, 18.0], [126.987297, 44.0], [126.999901, 50.0], [131.033798, 72.0], [139.000305, 37.0], [141.003006, 45.0], [141.014694, 25.0], [142.982697, 23.0], [143.033707, 122.0], [147.028702, 16.0], [149.044296, 44.0], [158.977402, 36.0], [161.044601, 109.0], [179.054993, 391.0], [183.013901, 20.0], [185.663696, 14.0], [187.008896, 13.0], [187.041595, 14.0], [195.013397, 77.0], [196.435394, 12.0], [204.965103, 77.0], [221.066101, 32.0], [243.035599, 241.0], [281.088715, 19.0], [341.108704, 999.0], [363.082092, 38.0], [409.106995, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 594.1597 Da; putative annotation: N/A; putative formula: C28H26N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1217.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323112", "EXTRACTSCAN": "1573", "SCANS": "1573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0400009000-1fc6dc607634294350b9"}, "peaks": [[113.024101, 36.0], [133.029205, 36.0], [135.0448, 45.0], [161.024002, 431.0], [162.027603, 12.0], [173.550903, 20.0], [179.034607, 22.0], [284.031708, 13.0], [285.039795, 24.0], [300.999115, 11.0], [315.107788, 15.0], [461.165894, 111.0], [593.14978, 22.0], [623.19751, 999.0], [624.200989, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Phe (delta mass: 205.0744 Da; putative annotation: N/A; putative formula: C11H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_2NEG:scan:4622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323113", "EXTRACTSCAN": "1574", "SCANS": "1574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0209000000-f74c610fcabbe5736ac2"}, "peaks": [[71.024803, 17.0], [91.055, 26.0], [146.060806, 11.0], [147.044998, 68.0], [163.087708, 45.0], [164.071594, 56.0], [173.474701, 12.0], [175.087601, 102.0], [204.067001, 64.0], [250.123596, 12.0], [311.140411, 999.0], [312.144287, 56.0], [380.130615, 14.0], [516.274475, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric acid; LC-tDDA; CE10 (delta mass: 211.9889 Da; putative annotation: N/A; putative formula: C7H4N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:4896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323114", "EXTRACTSCAN": "1575", "SCANS": "1575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-ad7405be26c63cca94fc"}, "peaks": [[69.007599, 31.0], [69.008102, 67.0], [69.008698, 106.0], [69.009201, 115.0], [69.009804, 78.0], [69.0103, 40.0], [75.007004, 26.0], [75.007698, 54.0], [75.008301, 82.0], [75.008904, 83.0], [75.009499, 52.0], [96.0177, 33.0], [96.0186, 94.0], [96.019501, 160.0], [96.020401, 201.0], [96.021202, 151.0], [96.022102, 86.0], [97.002197, 29.0], [97.003098, 53.0], [97.003998, 74.0], [97.004898, 63.0], [97.005798, 36.0], [124.010902, 41.0], [124.012199, 131.0], [124.013603, 244.0], [124.0149, 349.0], [124.016197, 307.0], [124.017502, 186.0], [124.018799, 74.0], [135.026703, 72.0], [135.028198, 128.0], [135.029602, 176.0], [135.031097, 147.0], [135.032593, 87.0], [135.034103, 32.0], [167.013397, 65.0], [167.015396, 237.0], [167.017502, 556.0], [167.019501, 900.0], [167.021606, 999.0], [167.023605, 686.0], [167.025696, 359.0], [167.027695, 105.0], [167.0298, 30.0], [189.002701, 26.0], [253.984207, 64.0], [253.988098, 107.0], [253.991898, 122.0], [253.995804, 85.0], [253.999603, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aurantiamine (delta mass: 302.1752 Da; putative annotation: N/A; putative formula: C14H27N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_BA12_01_3328:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323115", "EXTRACTSCAN": "1576", "SCANS": "1576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009000000-96ee979c389a2f9ed1a9"}, "peaks": [[135.093796, 15.0], [217.076004, 35.0], [232.095001, 21.0], [258.113007, 35.0], [286.147705, 14.0], [301.167694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(5,7-Dimethoxy-4-oxochromen-2-yl)propanoic acid (delta mass: 278.0763 Da; putative annotation: N/A; putative formula: C10H10N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_RA8_01_2970:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323116", "EXTRACTSCAN": "1577", "SCANS": "1577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0560-0190000000-bef3edcff3d70a4cf520"}, "peaks": [[86.068802, 19.0], [86.094398, 25.0], [86.919601, 29.0], [90.503304, 14.0], [97.033096, 22.0], [153.054001, 89.0], [159.036697, 20.0], [161.031204, 22.0], [163.0849, 30.0], [175.038803, 53.0], [190.028702, 203.0], [193.016907, 21.0], [200.0439, 26.0], [201.0569, 13.0], [203.027206, 24.0], [205.049301, 855.0], [215.0746, 26.0], [218.059998, 78.0], [230.718903, 29.0], [233.081802, 999.0], [233.141693, 54.0], [233.692093, 10.0], [275.265015, 24.0], [277.071411, 779.0], [277.177307, 14.0], [431.247314, 47.0], [555.15979, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_23_Top10_posneg_neg:scan:1057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323117", "EXTRACTSCAN": "1578", "SCANS": "1578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-8900000000-979c10ebb344ff379e90"}, "peaks": [[57.034199, 91.0], [59.013401, 100.0], [59.013599, 88.0], [71.013, 169.0], [71.013298, 312.0], [71.013603, 447.0], [71.013802, 395.0], [71.014099, 239.0], [71.014397, 94.0], [72.992401, 98.0], [72.992699, 160.0], [72.992996, 180.0], [72.993301, 123.0], [75.008102, 86.0], [75.0084, 146.0], [75.008698, 186.0], [75.009003, 141.0], [85.028603, 223.0], [85.028999, 455.0], [85.029404, 701.0], [85.029701, 699.0], [85.030098, 446.0], [85.030502, 210.0], [87.008499, 105.0], [87.008904, 124.0], [87.0093, 88.0], [95.0131, 89.0], [95.013603, 149.0], [95.014, 181.0], [95.014503, 133.0], [99.007896, 86.0], [99.008301, 159.0], [99.008797, 225.0], [99.0093, 195.0], [99.009697, 117.0], [113.022598, 98.0], [113.023102, 325.0], [113.023697, 653.0], [113.0243, 999.0], [113.024803, 980.0], [113.025398, 625.0], [113.026001, 294.0], [167.104401, 91.0], [167.105499, 319.0], [167.106506, 644.0], [167.107498, 982.0], [167.108505, 952.0], [167.109604, 605.0], [167.110596, 283.0], [175.025208, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 193.9957 Da; putative annotation: N/A; putative formula: C9H7OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323118", "EXTRACTSCAN": "1579", "SCANS": "1579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-792d78d897dacfe836c0"}, "peaks": [[50.133499, 15.0], [62.9757, 24.0], [77.686699, 22.0], [85.028397, 54.0], [87.007698, 92.0], [88.714699, 19.0], [92.2938, 16.0], [92.493103, 15.0], [96.985802, 18.0], [100.540298, 19.0], [103.676598, 17.0], [111.007698, 586.0], [113.227303, 17.0], [129.018295, 49.0], [140.225098, 17.0], [173.007904, 56.0], [191.018906, 999.0], [205.695007, 19.0], [206.953903, 18.0], [213.016602, 31.0], [217.044495, 32.0], [249.318207, 24.0], [280.991791, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323119", "EXTRACTSCAN": "1580", "SCANS": "1580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-b2c039c9c3629669fd1c"}, "peaks": [[71.013199, 13.0], [73.0289, 170.0], [81.034103, 13.0], [83.049797, 45.0], [85.029099, 39.0], [93.034203, 426.0], [94.037598, 33.0], [99.008499, 65.0], [99.0448, 66.0], [111.044998, 301.0], [112.048401, 25.0], [129.019104, 62.0], [137.0242, 164.0], [138.027496, 16.0], [143.034698, 51.0], [155.034805, 176.0], [156.038101, 17.0], [173.045197, 999.0], [174.048599, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Cinnamoylglycine (delta mass: 82.0011 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:7245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323120", "EXTRACTSCAN": "1581", "SCANS": "1581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0590000000-2d0d763de89590233331"}, "peaks": [[59.012402, 21.0], [74.023201, 14.0], [82.028198, 11.0], [117.069298, 56.0], [121.027397, 16.0], [122.031197, 23.0], [130.064499, 105.0], [132.0802, 21.0], [160.074905, 492.0], [161.078201, 13.0], [204.064606, 999.0], [205.066696, 38.0], [207.911407, 38.0], [225.921799, 22.0], [285.942596, 14.0], [286.071014, 18.0], [286.163605, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 15.0194 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060135:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323121", "EXTRACTSCAN": "1582", "SCANS": "1582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-98968fa031fc313bce81"}, "peaks": [[58.436798, 12.0], [113.0243, 32.0], [131.034698, 26.0], [131.473999, 16.0], [131.486801, 16.0], [131.490494, 18.0], [131.495804, 14.0], [131.508804, 16.0], [134.037094, 61.0], [149.060699, 13.0], [175.023895, 10.0], [177.055603, 18.0], [178.018005, 14.0], [178.026794, 999.0], [178.037399, 11.0], [179.030106, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(14-Methylpentadecanoyl)phenylalanine (delta mass: 67.9867 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:5341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323122", "EXTRACTSCAN": "1583", "SCANS": "1583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0810900000-5465d467e81eb47a1867"}, "peaks": [[91.054001, 39.0], [91.866203, 11.0], [129.974304, 29.0], [147.044098, 144.0], [164.070694, 794.0], [254.248901, 122.0], [266.248901, 44.0], [402.301086, 999.0], [470.290009, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 255.8882 Da; putative annotation: N/A; putative formula: H4O8P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097042_n:scan:137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323123", "EXTRACTSCAN": "1584", "SCANS": "1584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9201000000-57b3f92cdacdad45efcb"}, "peaks": [[50.1591, 17.0], [52.473999, 17.0], [57.948101, 21.0], [57.974201, 22.0], [58.112701, 22.0], [58.851101, 22.0], [59.012199, 22.0], [59.179798, 19.0], [60.593201, 23.0], [64.014198, 20.0], [73.940903, 23.0], [78.957497, 54.0], [83.124001, 22.0], [87.007301, 999.0], [87.012703, 57.0], [96.958702, 217.0], [96.968201, 122.0], [98.059799, 50.0], [99.104202, 23.0], [101.023003, 35.0], [119.034103, 57.0], [126.903702, 94.0], [129.644104, 21.0], [131.2099, 23.0], [167.020203, 116.0], [170.044601, 172.0], [206.955994, 65.0], [206.968796, 40.0], [232.903397, 34.0], [239.252502, 25.0], [308.098114, 219.0], [350.824707, 27.0], [402.029694, 28.0], [428.051392, 42.0], [493.896301, 26.0], [539.121826, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 246.0087 Da; putative annotation: N/A; putative formula: C13H11O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:3815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323124", "EXTRACTSCAN": "1585", "SCANS": "1585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gba-0309110000-dca644646649407fc846"}, "peaks": [[71.013496, 10.0], [108.0214, 62.0], [109.029602, 30.0], [113.024696, 16.0], [152.011398, 211.0], [153.019394, 264.0], [165.019394, 18.0], [175.0009, 49.0], [193.011795, 28.0], [235.022598, 24.0], [257.004913, 20.0], [315.072113, 999.0], [337.013092, 16.0], [337.053802, 280.0], [397.075195, 605.0], [419.05719, 162.0], [479.077789, 123.0], [501.061005, 196.0], [561.079285, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 532.1579 Da; putative annotation: N/A; putative formula: C26H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SEN24a:scan:6788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323125", "EXTRACTSCAN": "1586", "SCANS": "1586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-984ed823147f3d75c293"}, "peaks": [[72.991402, 23.0], [83.012199, 12.0], [85.027901, 206.0], [92.190697, 11.0], [96.958504, 187.0], [101.022697, 11.0], [111.007301, 999.0], [129.017899, 97.0], [154.997299, 193.0], [173.007904, 325.0], [175.038605, 22.0], [193.0495, 28.0], [287.096313, 21.0], [289.111603, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 526.2053 Da; putative annotation: N/A; putative formula: C31H26N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN12a:scan:7160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323126", "EXTRACTSCAN": "1587", "SCANS": "1587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3390000000-7d37e9f7e23251cd38d9"}, "peaks": [[59.012199, 28.0], [71.0121, 18.0], [85.027802, 255.0], [96.958298, 39.0], [111.006699, 14.0], [129.018097, 32.0], [133.012497, 19.0], [147.028595, 24.0], [191.018494, 237.0], [195.068893, 48.0], [209.029297, 999.0], [371.125, 19.0], [620.325989, 12.0], [735.392822, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 180.1363 Da; putative annotation: N/A; putative formula: C9H16N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12a-SA3-CC:scan:5860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323127", "EXTRACTSCAN": "1588", "SCANS": "1588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-994d00cdf421812a3bfe"}, "peaks": [[67.017303, 13.0], [72.991501, 35.0], [83.012199, 11.0], [85.027901, 194.0], [101.023003, 14.0], [111.007401, 999.0], [117.017799, 30.0], [129.018005, 80.0], [135.043701, 34.0], [154.997406, 187.0], [173.008102, 293.0], [179.034103, 25.0], [191.018997, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C - 40.0 eV (delta mass: 79.9572 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_7_MSMS_200_400_HIL_NEG:scan:174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323128", "EXTRACTSCAN": "1589", "SCANS": "1589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-9500000000-032411b7c776cdb88667"}, "peaks": [[55.0186, 38.0], [59.0135, 230.0], [67.0187, 38.0], [68.9981, 52.0], [70.185303, 36.0], [71.013702, 197.0], [71.9086, 36.0], [72.992897, 86.0], [74.634804, 30.0], [79.928703, 42.0], [79.957199, 156.0], [80.410599, 35.0], [87.008797, 999.0], [87.060097, 34.0], [114.995903, 52.0], [115.003601, 648.0], [137.817093, 35.0], [175.024902, 458.0], [196.549103, 35.0], [224.774704, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100677 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz (delta mass: 486.0772 Da; putative annotation: N/A; putative formula: C27H18O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "949.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:12587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323129", "EXTRACTSCAN": "1590", "SCANS": "1590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0459600000-54fe4628a699126258f1"}, "peaks": [[66.1492, 18.0], [70.695999, 20.0], [102.045601, 23.0], [107.012497, 44.0], [109.472, 20.0], [112.984398, 35.0], [119.945702, 30.0], [121.028099, 33.0], [125.022903, 80.0], [129.974503, 100.0], [137.069397, 23.0], [146.965103, 85.0], [148.603394, 22.0], [151.002701, 167.0], [163.002808, 24.0], [178.998001, 44.0], [179.034698, 43.0], [220.098007, 25.0], [226.026901, 31.0], [243.030106, 95.0], [255.029495, 228.0], [256.035706, 30.0], [271.024994, 462.0], [272.030701, 70.0], [300.027588, 880.0], [301.03479, 522.0], [302.038086, 70.0], [323.016815, 100.0], [342.433105, 29.0], [387.478302, 26.0], [463.088715, 999.0], [464.091888, 182.0], [502.458313, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 226.157 Da; putative annotation: N/A; putative formula: C13H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323130", "EXTRACTSCAN": "1591", "SCANS": "1591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07e0-9320000000-8b8a1ae4c7d76a5662bc"}, "peaks": [[51.3102, 95.0], [57.851501, 107.0], [59.012501, 840.0], [61.9869, 999.0], [63.3419, 104.0], [71.012497, 494.0], [72.991898, 166.0], [85.028, 203.0], [89.023003, 876.0], [91.979599, 117.0], [96.711502, 119.0], [101.023102, 332.0], [113.023003, 146.0], [119.033798, 592.0], [131.979202, 150.0], [150.331894, 169.0], [170.798599, 135.0], [176.324997, 132.0], [225.149704, 835.0], [226.152298, 125.0], [289.791199, 137.0], [299.47821, 137.0], [392.322693, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 342.116 Da; putative annotation: N/A; putative formula: C12H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323131", "EXTRACTSCAN": "1592", "SCANS": "1592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-3f5622e4894d37bf5f74"}, "peaks": [[59.012402, 43.0], [71.012398, 32.0], [72.991699, 35.0], [75.007301, 297.0], [89.023003, 58.0], [101.023003, 15.0], [117.017998, 30.0], [119.033897, 11.0], [135.028702, 999.0], [136.032104, 34.0], [341.108795, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 426.0776 Da; putative annotation: N/A; putative formula: C22H18O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323132", "EXTRACTSCAN": "1593", "SCANS": "1593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9608000000-d8a2da1094bcfdeff00f"}, "peaks": [[58.004601, 13.0], [59.012402, 302.0], [61.9869, 16.0], [71.0084, 11.0], [71.012398, 280.0], [72.991699, 22.0], [85.028, 35.0], [87.007301, 21.0], [89.023003, 468.0], [95.012299, 14.0], [101.023102, 181.0], [113.023102, 143.0], [118.965103, 42.0], [119.033699, 176.0], [131.0336, 24.0], [132.980698, 14.0], [143.033997, 43.0], [149.044006, 20.0], [161.044495, 50.0], [179.055206, 151.0], [341.066101, 18.0], [341.108887, 999.0], [342.11261, 123.0], [425.067993, 92.0], [426.080414, 33.0], [721.174194, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 158.0582 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:4142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323133", "EXTRACTSCAN": "1594", "SCANS": "1594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9300000000-a6270888e9132743af75"}, "peaks": [[58.935902, 84.0], [59.012501, 507.0], [61.987, 454.0], [71.012398, 446.0], [71.502197, 88.0], [89.023003, 999.0], [89.759399, 97.0], [92.175301, 91.0], [97.6959, 97.0], [101.023697, 128.0], [113.023102, 204.0], [119.033798, 264.0], [129.974792, 148.0], [179.055099, 474.0], [216.151306, 97.0], [294.634888, 110.0], [337.115295, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:5668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323134", "EXTRACTSCAN": "1595", "SCANS": "1595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9300000000-651d1cec10a86c0df6b8"}, "peaks": [[55.551998, 64.0], [58.004601, 76.0], [59.012402, 913.0], [61.987, 107.0], [71.012398, 569.0], [72.991898, 135.0], [75.007301, 656.0], [80.236298, 80.0], [89.023102, 999.0], [92.177902, 100.0], [99.0439, 280.0], [101.023201, 313.0], [104.319603, 78.0], [110.191498, 80.0], [113.0233, 241.0], [119.0336, 390.0], [142.9953, 198.0], [143.034103, 89.0], [151.210999, 78.0], [157.037994, 111.0], [198.062897, 99.0], [279.108887, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Tyr (delta mass: 316.1402 Da; putative annotation: N/A; putative formula: C21H20N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:1_b1t1_blank:scan:1042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323135", "EXTRACTSCAN": "1596", "SCANS": "1596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0590000000-8b412e6acb1d7aa0a08c"}, "peaks": [[107.0495, 11.0], [119.049301, 95.0], [129.102402, 360.0], [163.039505, 45.0], [180.066193, 128.0], [187.108398, 46.0], [190.050507, 10.0], [249.160797, 90.0], [293.150787, 999.0], [315.133911, 44.0], [333.055389, 13.0], [609.200806, 28.0], [609.295776, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylacetyl-L-glutamine (delta mass: 286.0972 Da; putative annotation: N/A; putative formula: C13H19O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:6639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323136", "EXTRACTSCAN": "1597", "SCANS": "1597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0930000000-13cc8944aaca0b215c54"}, "peaks": [[109.040604, 13.0], [116.928497, 21.0], [127.051102, 120.0], [128.035706, 18.0], [145.061798, 999.0], [145.076401, 14.0], [245.093796, 15.0], [263.104492, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-monophosphate CollisionEnergy:102040 (delta mass: 348.0422 Da; putative annotation: N/A; putative formula: C23H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:1500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323137", "EXTRACTSCAN": "1598", "SCANS": "1598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fs-6119000000-94c848f9e9de558e2441"}, "peaks": [[78.945801, 16.0], [78.957497, 702.0], [96.967903, 427.0], [111.018097, 32.0], [135.029099, 43.0], [138.978394, 38.0], [150.978302, 46.0], [192.989197, 30.0], [210.999298, 125.0], [280.020508, 43.0], [323.026611, 999.0], [324.029114, 35.0], [325.033112, 10.0], [347.037689, 437.0], [348.040894, 16.0], [369.019714, 15.0], [402.993286, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 348.0406 Da; putative annotation: N/A; putative formula: C17H17O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "710.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:1711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323138", "EXTRACTSCAN": "1599", "SCANS": "1599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-8019000000-f10832a15bf8050a1744"}, "peaks": [[78.943703, 16.0], [78.957497, 999.0], [96.967903, 94.0], [100.9104, 10.0], [135.029907, 18.0], [150.040405, 15.0], [210.999405, 150.0], [277.920013, 13.0], [346.05661, 18.0], [347.037415, 164.0], [362.048401, 823.0], [363.050903, 111.0], [427.006714, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 282.0736 Da; putative annotation: N/A; putative formula: C13H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:7237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323139", "EXTRACTSCAN": "1600", "SCANS": "1600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fu-0901000000-c752e28a9a3aee49a7e4"}, "peaks": [[59.0131, 14.0], [71.013199, 17.0], [81.513496, 10.0], [90.7845, 11.0], [91.914597, 15.0], [93.034203, 57.0], [111.045097, 20.0], [119.050201, 17.0], [125.024498, 69.0], [135.029907, 132.0], [135.045105, 193.0], [136.048706, 15.0], [137.024399, 32.0], [155.035202, 41.0], [161.024506, 18.0], [163.039993, 65.0], [164.043701, 12.0], [166.999298, 12.0], [168.006302, 15.0], [169.014099, 227.0], [170.018295, 12.0], [173.045395, 999.0], [174.048996, 56.0], [177.019394, 17.0], [179.034897, 686.0], [180.038193, 72.0], [187.725403, 11.0], [191.056, 770.0], [192.059601, 71.0], [193.014694, 14.0], [205.014404, 15.0], [211.024902, 17.0], [219.031906, 10.0], [275.020508, 13.0], [279.012787, 11.0], [281.029907, 15.0], [295.0466, 17.0], [300.99939, 40.0], [302.001892, 20.0], [313.057098, 21.0], [353.087799, 379.0], [354.091095, 72.0], [361.838287, 11.0], [388.446991, 10.0], [427.027008, 10.0], [465.068207, 33.0], [466.071289, 13.0], [530.231689, 11.0], [619.543579, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 82.4511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323140", "EXTRACTSCAN": "1601", "SCANS": "1601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2609000000-a1952f0919bc9dbd3099"}, "peaks": [[59.012501, 116.0], [71.012398, 56.0], [87.0075, 10.0], [89.022903, 180.0], [101.023102, 63.0], [113.022797, 51.0], [119.0336, 102.0], [131.033707, 19.0], [141.016098, 13.0], [143.034103, 47.0], [145.104797, 71.0], [149.044403, 14.0], [152.9944, 13.0], [161.044907, 65.0], [179.055801, 319.0], [279.2323, 15.0], [283.265503, 20.0], [341.108398, 999.0], [342.111511, 56.0], [363.091309, 47.0], [387.294586, 27.0], [423.242096, 15.0], [423.279297, 32.0], [423.352386, 14.0], [423.386688, 13.0], [423.419708, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 82.001 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:3221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323141", "EXTRACTSCAN": "1602", "SCANS": "1602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2940000000-6df2d7f5e1435960be72"}, "peaks": [[45.9879, 31.0], [59.011299, 36.0], [61.989899, 36.0], [65.010201, 31.0], [66.005501, 31.0], [79.952499, 31.0], [80.916801, 36.0], [85.064697, 31.0], [92.024696, 73.0], [96.003601, 31.0], [96.9533, 31.0], [108.012604, 36.0], [108.899498, 31.0], [109.0242, 31.0], [119.985901, 31.0], [127.016602, 31.0], [135.025299, 999.0], [135.651505, 31.0], [136.947693, 31.0], [137.489395, 31.0], [144.062195, 31.0], [151.016403, 31.0], [153.045593, 31.0], [154.001602, 36.0], [157.001907, 31.0], [158.959198, 31.0], [159.9814, 31.0], [161.063995, 31.0], [162.537094, 31.0], [172.982605, 36.0], [185.089401, 36.0], [217.014099, 31.0], [220.114105, 31.0], [221.074295, 31.0], [227.067703, 31.0], [227.213898, 31.0], [233.091995, 31.0], [243.165207, 31.0], [245.077805, 36.0], [249.022995, 31.0], [257.104889, 31.0], [264.037689, 31.0], [265.130402, 31.0], [267.072205, 390.0], [270.276611, 31.0], [289.014496, 31.0], [305.104187, 31.0], [313.094788, 31.0], [317.093903, 31.0], [349.135101, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 533.4811 Da; putative annotation: N/A; putative formula: C34H63NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "712.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:8726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323142", "EXTRACTSCAN": "1603", "SCANS": "1603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c0r-9300020100-e13a9b32afdeb2ad3896"}, "peaks": [[57.033298, 22.0], [58.004799, 32.0], [59.009499, 25.0], [59.0126, 999.0], [59.0149, 16.0], [59.015598, 23.0], [59.162498, 17.0], [59.165199, 30.0], [69.5989, 86.0], [70.028297, 14.0], [71.008499, 20.0], [71.012497, 594.0], [72.991898, 54.0], [73.028198, 18.0], [76.614799, 17.0], [79.168999, 14.0], [79.172997, 25.0], [80.380096, 15.0], [83.012398, 33.0], [85.028297, 99.0], [87.0075, 21.0], [89.023102, 381.0], [95.012398, 43.0], [96.630798, 15.0], [96.777901, 27.0], [101.023102, 287.0], [112.075203, 18.0], [113.023201, 185.0], [119.033401, 232.0], [131.033707, 37.0], [134.177002, 15.0], [143.033493, 48.0], [149.044601, 24.0], [161.044098, 28.0], [179.055298, 62.0], [182.355194, 15.0], [211.206497, 100.0], [257.212402, 48.0], [272.056396, 40.0], [282.244385, 30.0], [283.051086, 17.0], [292.265015, 24.0], [341.955414, 16.0], [404.234314, 15.0], [456.203705, 54.0], [532.473877, 509.0], [533.477722, 18.0], [550.48468, 186.0], [712.437683, 71.0], [712.538391, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 36:3 (delta mass: 67.9883 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "808.512000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:10809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323143", "EXTRACTSCAN": "1604", "SCANS": "1604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2090000300-8c0bf55bbc833a60042e"}, "peaks": [[71.173401, 30.0], [71.417, 15.0], [71.449699, 13.0], [78.957703, 360.0], [82.2826, 28.0], [121.999603, 32.0], [131.478302, 15.0], [136.933105, 16.0], [140.010406, 27.0], [196.036606, 26.0], [214.2742, 16.0], [259.803101, 14.0], [275.463409, 15.0], [279.232788, 999.0], [279.264496, 32.0], [280.238495, 19.0], [281.248291, 485.0], [478.294189, 42.0], [740.52417, 563.0], [741.525513, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 470.3394 Da; putative annotation: N/A; putative formula: C30H46O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.437000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B3_Apple_Apple1:scan:3551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323144", "EXTRACTSCAN": "1605", "SCANS": "1605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-dc770bfea3b1cab69321"}, "peaks": [[57.033901, 51.0], [59.0131, 27.0], [61.9879, 12.0], [83.050003, 12.0], [97.065697, 133.0], [111.081703, 40.0], [112.985703, 28.0], [123.081703, 84.0], [125.097, 999.0], [143.108002, 31.0], [159.102097, 33.0], [171.103302, 10.0], [173.081802, 21.0], [187.097397, 348.0], [187.114807, 12.0], [189.128998, 25.0], [215.127701, 48.0], [243.1241, 24.0], [261.135895, 13.0], [271.230103, 28.0], [299.258698, 11.0], [323.242615, 11.0], [332.2005, 25.0], [459.26239, 22.0], [657.43512, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 138.1114 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:3306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323145", "EXTRACTSCAN": "1606", "SCANS": "1606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0900000000-36ce313a8022a8281cf0"}, "peaks": [[59.013199, 26.0], [71.013397, 39.0], [85.029297, 12.0], [89.024002, 51.0], [101.024399, 49.0], [119.034897, 17.0], [137.104507, 658.0], [163.061798, 19.0], [181.071701, 999.0], [277.049286, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 156.1151 Da; putative annotation: N/A; putative formula: C9H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060056:scan:2300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323146", "EXTRACTSCAN": "1607", "SCANS": "1607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-d3eb398f1a4ff6ee08ee"}, "peaks": [[80.054703, 13.0], [81.139397, 16.0], [85.029503, 103.0], [88.359802, 14.0], [95.013802, 77.0], [99.715202, 14.0], [103.003601, 37.0], [103.337997, 15.0], [105.487, 13.0], [106.860298, 12.0], [111.522499, 12.0], [113.0243, 999.0], [120.259399, 12.0], [121.643997, 13.0], [131.465195, 12.0], [131.477997, 23.0], [131.492096, 24.0], [131.498306, 23.0], [131.512405, 35.0], [131.517502, 57.0], [131.5233, 59.0], [131.534897, 36.0], [131.541, 29.0], [131.547104, 18.0], [131.552307, 25.0], [131.572998, 12.0], [131.583496, 21.0], [132.033295, 12.0], [132.924805, 12.0], [140.6987, 12.0], [142.516098, 14.0], [147.625595, 12.0], [155.107498, 279.0], [157.246902, 12.0], [160.2845, 12.0], [165.018005, 14.0], [175.024597, 855.0], [177.367706, 12.0], [189.765594, 13.0], [190.889999, 14.0], [193.817902, 15.0], [198.640106, 17.0], [201.095596, 29.0], [236.491104, 12.0], [246.297394, 16.0], [259.828094, 14.0], [308.150085, 13.0], [308.231903, 13.0], [312.15271, 39.0], [313.2034, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 5'-monophosphate (delta mass: 275.0981 Da; putative annotation: N/A; putative formula: C15H17NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323147", "EXTRACTSCAN": "1608", "SCANS": "1608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009000000-55d3c46b7d8e9d5c6d9f"}, "peaks": [[78.958603, 28.0], [96.969398, 11.0], [322.044403, 999.0], [322.071411, 32.0], [597.150696, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-diphosphate (delta mass: 348.0546 Da; putative annotation: N/A; putative formula: C12H17N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "774.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:3455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323148", "EXTRACTSCAN": "1609", "SCANS": "1609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000900100-402a814931d2fc1e78f3"}, "peaks": [[134.046997, 19.0], [158.930695, 28.0], [328.045898, 63.0], [347.046906, 21.0], [408.018494, 57.0], [426.030396, 999.0], [774.069885, 124.0], [774.099609, 41.0], [774.19812, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-aspartic acid (delta mass: 260.0793 Da; putative annotation: N/A; putative formula: C13H12N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SFG-GM_n:scan:399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323149", "EXTRACTSCAN": "1610", "SCANS": "1610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-c3dc2d0069079d155aad"}, "peaks": [[88.039497, 67.0], [114.018799, 97.0], [115.002899, 26.0], [130.050201, 89.0], [156.029404, 40.0], [174.039993, 999.0], [200.038605, 18.0], [213.757294, 17.0], [237.091507, 51.0], [238.094299, 36.0], [298.047607, 15.0], [376.100311, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 362.1218 Da; putative annotation: N/A; putative formula: C18H23N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A2_728:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323150", "EXTRACTSCAN": "1611", "SCANS": "1611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7409000000-09e1105b9ab29580e252"}, "peaks": [[59.010201, 22.0], [59.0131, 314.0], [69.693199, 10.0], [71.013199, 190.0], [73.045097, 11.0], [85.028999, 32.0], [89.024002, 249.0], [101.024101, 79.0], [113.024399, 84.0], [119.035004, 102.0], [131.035095, 16.0], [132.177994, 10.0], [143.035202, 37.0], [149.899597, 11.0], [161.046402, 15.0], [170.220795, 12.0], [177.490402, 13.0], [179.056198, 102.0], [215.973999, 11.0], [341.108795, 999.0], [496.602905, 14.0], [503.267487, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 146.022 Da; putative annotation: N/A; putative formula: C6H10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_1:scan:570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323151", "EXTRACTSCAN": "1612", "SCANS": "1612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6109000000-632dc115bef16469eeb5"}, "peaks": [[72.963203, 15.0], [78.957397, 551.0], [94.923599, 16.0], [95.725998, 12.0], [96.968399, 167.0], [99.008797, 14.0], [134.046707, 54.0], [150.978806, 19.0], [154.509399, 12.0], [169.871506, 13.0], [186.170197, 13.0], [192.989899, 21.0], [211.001694, 61.0], [218.673706, 11.0], [346.054199, 999.0], [347.057709, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine Monophosphate (delta mass: 307.0848 Da; putative annotation: N/A; putative formula: C11H21N3OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_1:scan:600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323152", "EXTRACTSCAN": "1613", "SCANS": "1613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5119000000-c91134cabf87f3271298"}, "peaks": [[78.957397, 491.0], [96.968201, 156.0], [128.034302, 22.0], [134.0457, 18.0], [143.044495, 39.0], [150.978806, 21.0], [160.005905, 17.0], [179.044907, 11.0], [210.089493, 16.0], [211.001907, 60.0], [254.076996, 23.0], [272.087494, 40.0], [306.078308, 61.0], [346.053802, 999.0], [347.057709, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 502.1125 Da; putative annotation: N/A; putative formula: C10H22N12O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4a-SA3-CC:scan:5504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323153", "EXTRACTSCAN": "1614", "SCANS": "1614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7691000000-2fba3626d3a607c4ef81"}, "peaks": [[50.716099, 10.0], [51.877102, 11.0], [57.033001, 36.0], [71.012398, 15.0], [72.9916, 16.0], [84.019997, 21.0], [85.022499, 13.0], [85.027901, 647.0], [85.033203, 31.0], [92.107498, 23.0], [92.112602, 13.0], [96.958397, 15.0], [109.151901, 12.0], [111.007004, 24.0], [129.018204, 76.0], [147.028702, 90.0], [147.751205, 13.0], [152.498703, 14.0], [163.038803, 19.0], [173.007904, 23.0], [191.018906, 444.0], [209.009399, 26.0], [209.029694, 999.0], [323.118195, 116.0], [355.067688, 54.0], [524.525085, 16.0], [594.636292, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 378.9389 Da; putative annotation: N/A; putative formula: C9H17NOS7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Faeces Global pool neg 30eV:scan:1316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323154", "EXTRACTSCAN": "1615", "SCANS": "1615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0900000000-bc90ed9341a9e6763b8f"}, "peaks": [[116.046204, 46.0], [116.047501, 86.0], [116.048897, 62.0], [116.050301, 48.0], [116.051598, 49.0], [128.046295, 56.0], [128.047806, 98.0], [128.049194, 117.0], [128.050598, 52.0], [131.027893, 60.0], [131.029404, 84.0], [131.030899, 150.0], [131.032303, 311.0], [131.033798, 563.0], [131.035202, 766.0], [131.036697, 618.0], [131.038101, 314.0], [131.039597, 129.0], [131.041, 59.0], [132.037201, 49.0], [132.038696, 46.0], [132.040207, 44.0], [132.041595, 42.0], [144.0354, 50.0], [144.036896, 101.0], [144.038406, 113.0], [144.039902, 184.0], [144.041504, 429.0], [144.042999, 523.0], [144.044495, 501.0], [144.046097, 251.0], [144.047607, 176.0], [145.042999, 52.0], [145.046005, 83.0], [145.047501, 57.0], [146.049393, 52.0], [146.050903, 60.0], [146.052505, 101.0], [146.054001, 207.0], [146.055603, 371.0], [146.057098, 738.0], [146.058594, 999.0], [146.060196, 834.0], [146.061707, 483.0], [146.063202, 142.0], [146.064804, 69.0], [147.059402, 77.0], [147.060898, 92.0], [147.062393, 84.0], [147.063995, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 314.121 Da; putative annotation: N/A; putative formula: C24H14N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:4677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323155", "EXTRACTSCAN": "1616", "SCANS": "1616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9508000000-bdf1d466852da18c6fd2"}, "peaks": [[58.005402, 53.0], [59.013302, 275.0], [71.013397, 477.0], [72.992699, 73.0], [73.029099, 11.0], [83.013397, 16.0], [85.029198, 73.0], [87.008499, 33.0], [89.0242, 614.0], [95.013802, 32.0], [101.024498, 272.0], [113.024399, 180.0], [119.035103, 186.0], [131.0354, 17.0], [143.034698, 23.0], [149.045593, 13.0], [151.061203, 60.0], [161.0457, 36.0], [179.056198, 235.0], [313.114197, 999.0], [341.108887, 511.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Hydroxy-4,8-dimethyl-2H-chromen-2-one (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:1651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323156", "EXTRACTSCAN": "1617", "SCANS": "1617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0940000000-0d951b53c83fe93e06f7"}, "peaks": [[79.956398, 29.0], [80.964104, 20.0], [145.065094, 77.0], [147.044601, 29.0], [149.060394, 15.0], [159.044205, 28.0], [161.059906, 28.0], [161.097, 15.0], [171.081299, 13.0], [174.031296, 12.0], [189.055298, 999.0], [189.091507, 53.0], [189.128494, 24.0], [191.071198, 24.0], [191.107605, 12.0], [205.050705, 21.0], [215.070496, 13.0], [215.108002, 16.0], [218.022095, 12.0], [218.338196, 17.0], [233.046005, 262.0], [233.082596, 117.0], [233.118393, 85.0], [233.154694, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 173.967 Da; putative annotation: N/A; putative formula: C3H2N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "538.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_59_EMR_04_43_KA_Hilic_neg-EMR_04_43_KA:scan:1505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323157", "EXTRACTSCAN": "1618", "SCANS": "1618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0094000000-10880efcb099adee186c"}, "peaks": [[93.034698, 21.0], [129.012405, 96.0], [189.066803, 17.0], [206.029099, 265.0], [223.054993, 999.0], [303.077606, 28.0], [320.107208, 209.0], [364.097687, 389.0], [364.158203, 23.0], [519.784973, 11.0], [538.058289, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-glutamine (delta mass: 412.3634 Da; putative annotation: N/A; putative formula: C20H44N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.436000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_59_EMR_04_67_DN_Hilic_neg-EMR_04_67_DN:scan:1035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323158", "EXTRACTSCAN": "1619", "SCANS": "1619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-a8da57c6e3b767dc4798"}, "peaks": [[125.070702, 20.0], [127.0504, 26.0], [128.033401, 16.0], [145.060806, 35.0], [169.059998, 36.0], [187.072296, 999.0], [599.434814, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epigallocatechin (delta mass: 306.054 Da; putative annotation: N/A; putative formula: C19H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.30.WWC4_neg:scan:2455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323159", "EXTRACTSCAN": "1620", "SCANS": "1620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0319000000-e3157aa8b92897d57346"}, "peaks": [[125.0243, 160.0], [137.024704, 48.0], [139.0401, 44.0], [165.019302, 76.0], [167.035095, 59.0], [179.035004, 48.0], [203.034195, 15.0], [219.066193, 58.0], [221.045303, 27.0], [261.077209, 33.0], [305.066711, 999.0], [306.070007, 169.0], [307.072113, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline (delta mass: 205.1165 Da; putative annotation: N/A; putative formula: C8H20N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323160", "EXTRACTSCAN": "1621", "SCANS": "1621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-cece5fccf2691455b25b"}, "peaks": [[59.013199, 150.0], [71.013199, 22.0], [88.040199, 35.0], [92.040901, 20.0], [100.076797, 58.0], [101.021797, 17.0], [104.952301, 10.0], [116.060303, 22.0], [126.040901, 54.0], [144.052994, 999.0], [144.064697, 17.0], [145.056305, 38.0], [163.048706, 26.0], [337.98761, 10.0], [348.032288, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 268.0958 Da; putative annotation: N/A; putative formula: C14H20OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098405_n:scan:837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323161", "EXTRACTSCAN": "1622", "SCANS": "1622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7910000000-789081d07b6a309f5d09"}, "peaks": [[57.688599, 115.0], [59.012299, 563.0], [63.062401, 123.0], [63.214802, 125.0], [71.012398, 576.0], [80.101402, 124.0], [89.023003, 999.0], [91.900299, 177.0], [97.028503, 153.0], [98.127197, 136.0], [101.023003, 278.0], [101.432701, 148.0], [109.028297, 231.0], [113.022903, 273.0], [115.039101, 190.0], [125.023201, 554.0], [131.033707, 409.0], [141.017807, 163.0], [149.044403, 274.0], [156.009598, 162.0], [161.043594, 286.0], [173.3759, 173.0], [174.955307, 652.0], [198.016296, 144.0], [224.585205, 145.0], [242.941101, 166.0], [293.089386, 409.0], [329.552795, 169.0], [391.410004, 164.0], [403.148987, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-aspartic acid (delta mass: 342.1163 Da; putative annotation: N/A; putative formula: C12H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323162", "EXTRACTSCAN": "1623", "SCANS": "1623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-c245eadbe4ef4424758e"}, "peaks": [[88.040398, 34.0], [114.019798, 37.0], [115.003799, 15.0], [130.050995, 47.0], [131.082703, 52.0], [156.030304, 15.0], [173.045593, 15.0], [174.040802, 999.0], [174.048904, 23.0], [174.054596, 12.0], [174.058304, 10.0], [174.088394, 86.0], [202.078796, 91.0], [202.095993, 18.0], [202.100601, 12.0], [342.112793, 10.0], [516.162903, 25.0], [516.205383, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323163", "EXTRACTSCAN": "1624", "SCANS": "1624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0229000000-df499fc8311682b2aa51"}, "peaks": [[124.016701, 28.0], [139.040207, 17.0], [152.011505, 202.0], [165.019394, 22.0], [166.027206, 18.0], [180.042892, 30.0], [193.050705, 11.0], [202.078796, 37.0], [203.071396, 16.0], [253.050797, 47.0], [268.074188, 72.0], [283.097687, 66.0], [286.0849, 44.0], [301.108093, 999.0], [301.124603, 15.0], [463.160797, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 646.3605 Da; putative annotation: N/A; putative formula: C35H42N12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.553000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_11b_NEG:scan:4369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323164", "EXTRACTSCAN": "1625", "SCANS": "1625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1009000000-96ec60b1997a34db9db4"}, "peaks": [[80.964104, 124.0], [81.294601, 15.0], [82.9599, 25.0], [96.959, 23.0], [100.171402, 15.0], [183.011795, 25.0], [197.028107, 33.0], [225.154404, 20.0], [297.156403, 13.0], [311.168915, 264.0], [312.171814, 13.0], [321.173706, 34.0], [323.164215, 149.0], [324.173706, 25.0], [325.184387, 999.0], [325.248688, 15.0], [339.2005, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 200.1045 Da; putative annotation: N/A; putative formula: C10H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:2359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323165", "EXTRACTSCAN": "1626", "SCANS": "1626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7609000000-5e42c73ebe4773e8949a"}, "peaks": [[53.7286, 21.0], [59.0098, 32.0], [59.012501, 448.0], [71.012398, 220.0], [83.048698, 51.0], [85.028, 54.0], [88.956299, 23.0], [89.023102, 120.0], [95.012604, 30.0], [101.022797, 57.0], [113.022697, 62.0], [119.033401, 38.0], [123.043198, 33.0], [131.489395, 26.0], [137.095596, 48.0], [155.106293, 153.0], [182.164001, 27.0], [199.0961, 348.0], [217.106903, 56.0], [379.109589, 75.0], [379.160187, 999.0], [379.235992, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 238.229 Da; putative annotation: N/A; putative formula: C16H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:6627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323166", "EXTRACTSCAN": "1627", "SCANS": "1627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900100000-0442f11ba695526c14b7"}, "peaks": [[53.415501, 48.0], [57.627499, 50.0], [73.917, 47.0], [80.422302, 46.0], [96.777298, 196.0], [114.896103, 51.0], [115.302299, 48.0], [122.035896, 104.0], [123.043701, 357.0], [127.415199, 49.0], [144.664505, 43.0], [151.038696, 999.0], [195.995499, 47.0], [219.479095, 51.0], [229.174194, 61.0], [293.550598, 48.0], [324.4422, 47.0], [325.933594, 58.0], [407.331207, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 57.9592 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:16_20230602133230:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323167", "EXTRACTSCAN": "1628", "SCANS": "1628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-2809000000-7caaf4647494efc390a0"}, "peaks": [[56.246201, 28.0], [69.668297, 19.0], [78.958099, 136.0], [87.8097, 17.0], [88.566002, 19.0], [95.849899, 19.0], [96.968597, 34.0], [112.985901, 19.0], [127.539902, 18.0], [134.046402, 863.0], [328.045593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-3-indoleacetic acid (delta mass: 103.0276 Da; putative annotation: N/A; putative formula: C3H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:4:scan:1124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323168", "EXTRACTSCAN": "1629", "SCANS": "1629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2950000000-e817ccb14a557fae88f8"}, "peaks": [[55.968899, 28.0], [56.467999, 30.0], [58.028801, 111.0], [58.619598, 33.0], [65.251503, 32.0], [65.424896, 38.0], [80.639801, 31.0], [96.233597, 34.0], [100.798401, 31.0], [146.401093, 38.0], [186.057007, 48.0], [188.071503, 999.0], [205.098404, 79.0], [219.077393, 42.0], [223.145401, 96.0], [247.110504, 127.0], [291.099396, 251.0], [291.134613, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Phe (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:5118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323169", "EXTRACTSCAN": "1630", "SCANS": "1630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-02cde0702142587a60f6"}, "peaks": [[91.056297, 18.0], [103.055, 33.0], [129.103806, 193.0], [135.052597, 16.0], [147.044296, 62.0], [164.066605, 24.0], [164.078201, 27.0], [165.056793, 87.0], [233.163406, 128.0], [277.155914, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 232.0039 Da; putative annotation: N/A; putative formula: C10H5N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:2792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323170", "EXTRACTSCAN": "1631", "SCANS": "1631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pia-9110000000-0fbd310dd22a69a35924"}, "peaks": [[54.967899, 194.0], [59.0121, 939.0], [59.755299, 176.0], [61.054901, 182.0], [71.0121, 911.0], [83.7995, 192.0], [85.002403, 188.0], [89.022598, 999.0], [92.653801, 221.0], [95.432602, 209.0], [96.958298, 990.0], [101.022697, 359.0], [113.023003, 323.0], [179.053207, 246.0], [254.313095, 264.0], [259.916809, 236.0], [266.658508, 236.0], [280.510712, 232.0], [363.873108, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 244.1095 Da; putative annotation: N/A; putative formula: C15H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323171", "EXTRACTSCAN": "1632", "SCANS": "1632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9660000000-eaa226d78c3f6c40f218"}, "peaks": [[58.004601, 16.0], [59.012501, 426.0], [71.012398, 301.0], [72.9916, 82.0], [78.957603, 12.0], [85.028099, 56.0], [87.007301, 22.0], [89.023003, 578.0], [95.012604, 18.0], [101.023003, 173.0], [113.023003, 144.0], [119.0336, 160.0], [135.044098, 15.0], [143.033295, 12.0], [158.036102, 415.0], [159.043701, 14.0], [167.033905, 20.0], [172.052094, 41.0], [173.059204, 14.0], [179.054901, 14.0], [186.031296, 11.0], [199.112106, 11.0], [204.041702, 14.0], [225.092194, 17.0], [241.086502, 10.0], [243.102097, 999.0], [245.117905, 12.0], [261.11319, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 194.0573 Da; putative annotation: N/A; putative formula: C4H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323172", "EXTRACTSCAN": "1633", "SCANS": "1633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059l-9800000000-6eeb567a8e2e2e17a9a0"}, "peaks": [[57.033298, 14.0], [58.004601, 38.0], [59.012501, 983.0], [71.012398, 734.0], [72.991699, 157.0], [73.028099, 22.0], [75.007301, 392.0], [83.012299, 53.0], [85.028099, 109.0], [87.007202, 37.0], [89.023003, 999.0], [93.032898, 19.0], [95.012497, 30.0], [99.007301, 19.0], [101.023003, 395.0], [101.0298, 14.0], [109.028198, 73.0], [113.023003, 265.0], [117.017799, 18.0], [117.033203, 25.0], [119.0336, 335.0], [121.028099, 144.0], [123.0438, 133.0], [129.018097, 119.0], [131.033707, 20.0], [133.028198, 50.0], [134.036102, 29.0], [135.0439, 349.0], [137.023193, 52.0], [143.033905, 20.0], [149.044296, 15.0], [149.059402, 28.0], [150.030899, 18.0], [151.0392, 33.0], [161.023193, 143.0], [161.044006, 13.0], [163.038803, 16.0], [165.054596, 43.0], [178.026901, 13.0], [179.033997, 221.0], [179.054703, 15.0], [193.049698, 682.0], [193.067902, 13.0], [197.044495, 148.0], [211.060394, 41.0], [219.050507, 95.0], [239.053406, 14.0], [327.107788, 32.0], [341.087494, 145.0], [373.112915, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 192.0421 Da; putative annotation: N/A; putative formula: C10H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323173", "EXTRACTSCAN": "1634", "SCANS": "1634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-3ff74f09bbc9adaf6997"}, "peaks": [[91.799004, 11.0], [109.028297, 17.0], [121.028099, 11.0], [133.028503, 37.0], [134.035904, 26.0], [137.022903, 57.0], [139.038895, 23.0], [161.023193, 92.0], [177.0186, 12.0], [178.026306, 18.0], [192.041901, 59.0], [193.049698, 999.0], [325.071594, 11.0], [385.093292, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 192.048 Da; putative annotation: N/A; putative formula: CN14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323174", "EXTRACTSCAN": "1635", "SCANS": "1635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0690000000-cb03582204d19fdd78ae"}, "peaks": [[91.797501, 34.0], [91.803703, 15.0], [121.028, 16.0], [133.028198, 40.0], [134.035995, 26.0], [135.043793, 120.0], [137.023102, 40.0], [139.039001, 11.0], [161.023499, 101.0], [178.026001, 23.0], [179.034103, 150.0], [192.041901, 55.0], [193.049606, 133.0], [207.065506, 999.0], [318.980011, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 202.0473 Da; putative annotation: N/A; putative formula: C8H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323175", "EXTRACTSCAN": "1636", "SCANS": "1636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-2b9f23835c7f303ab437"}, "peaks": [[57.033798, 11.0], [59.0131, 156.0], [65.002502, 20.0], [67.018204, 13.0], [71.013199, 118.0], [73.0289, 36.0], [83.013298, 19.0], [85.028999, 63.0], [89.024002, 67.0], [101.0242, 87.0], [111.008797, 126.0], [113.0243, 14.0], [115.039902, 25.0], [119.034798, 16.0], [136.988007, 51.0], [154.998703, 23.0], [157.050293, 78.0], [163.061295, 54.0], [181.071701, 999.0], [183.0298, 115.0], [319.0672, 59.0], [383.120087, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 84.98 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:6529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323176", "EXTRACTSCAN": "1637", "SCANS": "1637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-9bff5613b5c9e23a56b4"}, "peaks": [[61.988602, 19.0], [179.108704, 50.0], [191.108597, 12.0], [245.156097, 63.0], [271.135986, 27.0], [289.145386, 31.0], [311.203003, 71.0], [313.218994, 143.0], [339.19809, 198.0], [357.208496, 999.0], [398.154388, 11.0], [442.127991, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 67.9895 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:5177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323177", "EXTRACTSCAN": "1638", "SCANS": "1638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-745f54b66715f01a0712"}, "peaks": [[179.108704, 59.0], [191.108795, 12.0], [245.156006, 69.0], [271.135895, 30.0], [289.145813, 40.0], [295.207794, 15.0], [311.202301, 60.0], [313.218811, 148.0], [339.197815, 206.0], [357.208405, 999.0], [381.281494, 259.0], [407.262512, 20.0], [425.269196, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00590 Phloretin (delta mass: 205.0586 Da; putative annotation: N/A; putative formula: C7H11NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_G9:scan:1053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323178", "EXTRACTSCAN": "1639", "SCANS": "1639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0590000000-0d6b0a7c1d1f97706305"}, "peaks": [[93.034302, 10.0], [119.050499, 11.0], [123.045097, 28.0], [125.0243, 57.0], [167.034897, 402.0], [179.034698, 36.0], [191.033905, 10.0], [195.066406, 12.0], [273.076904, 999.0], [435.128906, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(4-Methylpentanoyl)phenylalanine (delta mass: 298.1533 Da; putative annotation: N/A; putative formula: C16H29O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "560.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323179", "EXTRACTSCAN": "1640", "SCANS": "1640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0960000000-276f3e1109ef501b7122"}, "peaks": [[72.007599, 22.0], [91.053802, 30.0], [114.091103, 136.0], [116.070297, 171.0], [126.091103, 57.0], [126.9039, 22.0], [147.0439, 214.0], [155.117798, 12.0], [157.097107, 27.0], [164.070602, 829.0], [175.059998, 15.0], [193.134094, 12.0], [248.128799, 22.0], [255.134598, 32.0], [262.144806, 999.0], [273.145996, 71.0], [315.156403, 83.0], [496.36911, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxymethyl-2-furancarboxylic acid (delta mass: 68.0474 Da; putative annotation: N/A; putative formula: C2H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_27NEG:scan:2786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323180", "EXTRACTSCAN": "1641", "SCANS": "1641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9500000000-f2e3af856c2b9b56a1ab"}, "peaks": [[67.018898, 100.0], [69.034599, 149.0], [79.018997, 16.0], [84.990601, 11.0], [95.013802, 12.0], [97.029701, 999.0], [108.0457, 26.0], [128.870605, 12.0], [141.019699, 661.0], [165.017303, 40.0], [209.007202, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 418.3469 Da; putative annotation: N/A; putative formula: C20H48N6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098414_n:scan:2206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323181", "EXTRACTSCAN": "1642", "SCANS": "1642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9402100000-7800cb3b8ba53ecedce7"}, "peaks": [[59.012402, 927.0], [67.548203, 115.0], [71.012299, 612.0], [74.654404, 147.0], [89.023102, 999.0], [89.148102, 137.0], [97.028297, 434.0], [101.023003, 434.0], [113.023003, 158.0], [115.386497, 127.0], [119.033897, 370.0], [161.509506, 141.0], [175.905304, 133.0], [179.055206, 265.0], [179.984695, 124.0], [187.830994, 120.0], [231.427902, 138.0], [316.999298, 159.0], [319.301697, 564.0], [325.184387, 207.0], [380.675507, 134.0], [417.336609, 442.0], [549.427917, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 190.0716 Da; putative annotation: N-(Aminocarbonyl)-L-phenylalanine; putative formula: C10H10N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:1931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323182", "EXTRACTSCAN": "1643", "SCANS": "1643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-a20c7b5f09c8b17e83bc"}, "peaks": [[72.007599, 74.0], [72.991798, 10.0], [81.044296, 27.0], [88.0028, 12.0], [88.986504, 11.0], [97.038902, 12.0], [122.070999, 18.0], [123.055199, 57.0], [124.038696, 13.0], [130.085999, 20.0], [137.070999, 42.0], [144.080399, 17.0], [147.0439, 385.0], [164.070404, 999.0], [164.082199, 248.0], [165.065796, 14.0], [188.081696, 26.0], [206.092499, 210.0], [207.076096, 20.0], [229.109299, 19.0], [271.11969, 16.0], [330.157288, 157.0], [372.156097, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-U - 40.0 eV (delta mass: 152.0133 Da; putative annotation: N/A; putative formula: C6H5N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_60_Top10_posneg:scan:1179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323183", "EXTRACTSCAN": "1644", "SCANS": "1644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-f428a0aa6c340b274d5f"}, "peaks": [[69.0084, 17.0], [69.008698, 37.0], [69.009003, 58.0], [69.0093, 60.0], [69.009499, 40.0], [69.009804, 19.0], [83.0243, 27.0], [83.024696, 47.0], [83.025002, 63.0], [83.025398, 51.0], [83.025703, 30.0], [96.019302, 13.0], [96.019699, 29.0], [96.020203, 45.0], [96.020599, 48.0], [96.021004, 31.0], [96.0215, 15.0], [110.035103, 17.0], [110.035599, 26.0], [110.036201, 24.0], [110.036697, 15.0], [122.023003, 14.0], [122.023697, 13.0], [138.028397, 22.0], [138.029205, 70.0], [138.029999, 136.0], [138.030701, 201.0], [138.031494, 187.0], [138.032303, 117.0], [138.033005, 51.0], [138.033798, 12.0], [166.012604, 12.0], [166.013596, 14.0], [181.029694, 15.0], [181.030807, 20.0], [181.031998, 33.0], [181.033203, 113.0], [181.034302, 373.0], [181.035507, 696.0], [181.036606, 999.0], [181.037796, 884.0], [181.038895, 542.0], [181.0401, 228.0], [181.041199, 62.0], [181.042404, 21.0], [181.043503, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 182.0746 Da; putative annotation: N/A; putative formula: C6H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_64_Top10_NEG:scan:4042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323184", "EXTRACTSCAN": "1645", "SCANS": "1645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-1900000000-031004f658cf185b2f6b"}, "peaks": [[57.736801, 43.0], [59.012798, 68.0], [59.013302, 90.0], [59.013699, 82.0], [59.014099, 51.0], [60.4086, 42.0], [60.4091, 50.0], [71.012901, 66.0], [71.013397, 82.0], [71.014, 75.0], [71.014603, 48.0], [76.637398, 58.0], [76.638, 63.0], [76.638603, 48.0], [78.184303, 42.0], [78.184998, 49.0], [78.1856, 43.0], [89.023201, 60.0], [89.024002, 88.0], [89.024803, 85.0], [89.025597, 55.0], [103.000603, 112.0], [103.001602, 357.0], [103.002502, 682.0], [103.003502, 999.0], [103.004501, 916.0], [103.005501, 566.0], [103.0065, 243.0], [103.0075, 59.0], [111.426498, 45.0], [111.427597, 64.0], [111.428703, 62.0], [111.429802, 41.0], [117.824699, 49.0], [117.825897, 56.0], [117.827103, 45.0], [119.487999, 41.0], [119.489304, 50.0], [119.490501, 45.0], [123.824097, 53.0], [123.825401, 58.0], [123.826698, 45.0], [193.026703, 41.0], [193.029205, 219.0], [193.031693, 492.0], [193.034302, 784.0], [193.036804, 788.0], [193.039398, 503.0], [193.041901, 235.0], [193.044495, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 236.095 Da; putative annotation: N/A; putative formula: C15H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_CordSerum:scan:4314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323185", "EXTRACTSCAN": "1646", "SCANS": "1646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-a319ef3717d5481868b6"}, "peaks": [[58.314899, 14.0], [59.013401, 66.0], [59.863998, 15.0], [71.013603, 61.0], [72.992996, 172.0], [75.390999, 18.0], [85.029297, 25.0], [89.0196, 21.0], [89.0242, 120.0], [94.154999, 17.0], [97.920502, 17.0], [101.0243, 67.0], [101.708603, 17.0], [103.003601, 139.0], [105.6931, 19.0], [106.588501, 15.0], [111.896004, 17.0], [113.024399, 212.0], [131.034805, 90.0], [132.094696, 21.0], [133.014496, 34.0], [157.013306, 39.0], [163.024796, 32.0], [174.626099, 17.0], [175.024994, 55.0], [185.160004, 17.0], [193.017105, 37.0], [193.021805, 15.0], [193.035202, 999.0], [361.179413, 25.0], [386.124115, 65.0], [429.133698, 34.0], [429.197998, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 218.1668 Da; putative annotation: N/A; putative formula: C15H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:7338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323186", "EXTRACTSCAN": "1647", "SCANS": "1647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3900100000-0a74800409887e08cbf8"}, "peaks": [[59.013599, 157.0], [71.013802, 109.0], [72.222198, 18.0], [72.871101, 18.0], [72.992996, 349.0], [73.029297, 45.0], [85.029404, 94.0], [89.024399, 204.0], [101.024101, 113.0], [103.0037, 253.0], [112.985901, 43.0], [113.024399, 389.0], [118.724403, 21.0], [126.1418, 23.0], [129.019302, 28.0], [131.034698, 206.0], [133.014297, 58.0], [157.014099, 69.0], [157.057999, 19.0], [158.773102, 23.0], [163.024902, 35.0], [175.024994, 70.0], [187.5979, 20.0], [193.017197, 25.0], [193.022095, 16.0], [193.035202, 999.0], [266.986786, 27.0], [304.984192, 29.0], [309.841614, 28.0], [344.980713, 42.0], [346.930908, 25.0], [380.18869, 22.0], [380.834808, 24.0], [390.98291, 24.0], [410.977386, 52.0], [411.199188, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 213.0396 Da; putative annotation: N/A; putative formula: C8H11N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:4454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323187", "EXTRACTSCAN": "1648", "SCANS": "1648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-3fc169abc2b4f06b8867"}, "peaks": [[144.045303, 124.0], [146.061096, 248.0], [172.040298, 15.0], [190.050903, 999.0], [212.0327, 21.0], [331.1185, 32.0], [335.187408, 11.0], [403.138397, 39.0], [403.182587, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 390.1494 Da; putative annotation: N/A; putative formula: C23H23N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "602.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002796:QCDDA_SCAN3_01_HILICneg:scan:91", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323188", "EXTRACTSCAN": "1649", "SCANS": "1649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8192001000-a30b1e5cc5ed11ef598c"}, "peaks": [[52.4534, 20.0], [61.129902, 23.0], [65.177696, 19.0], [78.031403, 21.0], [78.270401, 21.0], [79.956001, 242.0], [80.793701, 23.0], [80.963898, 242.0], [86.650497, 24.0], [91.801804, 29.0], [96.958702, 362.0], [115.422798, 25.0], [128.352402, 22.0], [129.901703, 24.0], [132.044601, 83.0], [211.980804, 27.0], [212.001907, 999.0], [212.022705, 46.0], [367.157898, 258.0], [602.150879, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norisoboldine (delta mass: 196.0739 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_9RF16362_NEG:scan:917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323189", "EXTRACTSCAN": "1650", "SCANS": "1650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0409110000-e2663c91e2bb5b8d8f74"}, "peaks": [[50.920399, 13.0], [51.8428, 11.0], [58.7757, 11.0], [59.714199, 11.0], [86.511803, 11.0], [93.0196, 12.0], [114.345802, 13.0], [149.023102, 15.0], [149.059799, 47.0], [150.031403, 28.0], [165.054703, 225.0], [178.0504, 28.0], [195.065506, 137.0], [297.101105, 45.0], [310.108307, 27.0], [311.115814, 28.0], [312.124207, 999.0], [366.140106, 14.0], [460.177094, 207.0], [461.299408, 13.0], [467.415894, 13.0], [508.197815, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (delta mass: 868.2445 Da; putative annotation: N/A; putative formula: C44H44N4O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1301.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_GC5_01_3308:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323190", "EXTRACTSCAN": "1651", "SCANS": "1651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-0290700000-a13399622460761b0508"}, "peaks": [[117.037201, 11.0], [119.051102, 22.0], [125.026604, 11.0], [151.004501, 178.0], [165.022293, 14.0], [169.014603, 36.0], [175.004196, 11.0], [177.007004, 11.0], [227.068497, 20.0], [259.151489, 11.0], [271.062714, 999.0], [272.061188, 48.0], [313.061798, 52.0], [432.796295, 11.0], [433.116486, 824.0], [434.115295, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384538-01!3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 594.1525 Da; putative annotation: N/A; putative formula: C34H26O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_RG3_01_3185:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323191", "EXTRACTSCAN": "1652", "SCANS": "1652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0090060000-91afb980cc4555eba74b"}, "peaks": [[104.577499, 10.0], [148.845001, 33.0], [169.011093, 18.0], [227.034393, 59.0], [255.033096, 101.0], [257.040894, 40.0], [281.300995, 23.0], [281.936096, 19.0], [283.029602, 57.0], [283.118591, 19.0], [284.0336, 992.0], [284.102203, 21.0], [285.034393, 221.0], [286.58609, 21.0], [286.791901, 35.0], [429.069489, 35.0], [463.100708, 20.0], [587.529175, 16.0], [593.145813, 999.0], [594.156616, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 198.0977 Da; putative annotation: N/A; putative formula: C5H10N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_26_HILICneg:scan:11083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323192", "EXTRACTSCAN": "1653", "SCANS": "1653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6934000000-03f2b3156059d155d125"}, "peaks": [[59.014, 422.0], [71.014198, 463.0], [89.024399, 747.0], [101.024597, 269.0], [113.024902, 190.0], [116.071701, 337.0], [128.036301, 435.0], [171.634796, 125.0], [179.056702, 999.0], [201.125793, 176.0], [221.064804, 228.0], [245.1147, 231.0], [262.128296, 168.0], [317.140594, 294.0], [333.130096, 170.0], [341.104309, 143.0], [377.161591, 553.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 820.1411 Da; putative annotation: N/A; putative formula: C43H36N2O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1161.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:3128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323193", "EXTRACTSCAN": "1654", "SCANS": "1654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0229000400-aab6a3af91e221250761"}, "peaks": [[89.022697, 41.0], [101.022903, 26.0], [113.023201, 18.0], [119.033302, 26.0], [143.033905, 18.0], [161.044693, 27.0], [179.055496, 145.0], [255.233597, 115.0], [281.247711, 170.0], [303.231995, 27.0], [327.231812, 13.0], [341.10791, 999.0], [342.111115, 35.0], [480.310913, 16.0], [673.480774, 32.0], [744.559509, 376.0], [745.562073, 47.0], [766.540405, 34.0], [767.547974, 11.0], [768.547607, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 238.2288 Da; putative annotation: N/A; putative formula: C16H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:13116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323194", "EXTRACTSCAN": "1655", "SCANS": "1655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9831000000-1dbd7a8e85e9e28361df"}, "peaks": [[51.2677, 66.0], [54.070499, 78.0], [54.381001, 87.0], [54.434502, 73.0], [55.020599, 79.0], [55.6143, 73.0], [59.0131, 429.0], [61.480301, 71.0], [68.7173, 86.0], [71.013298, 454.0], [79.803902, 77.0], [84.590797, 83.0], [85.0289, 96.0], [87.008301, 126.0], [89.024101, 825.0], [90.205803, 84.0], [90.471802, 80.0], [92.103897, 85.0], [94.092003, 87.0], [94.514503, 83.0], [100.925697, 97.0], [101.0242, 304.0], [109.105698, 81.0], [113.024498, 219.0], [114.927299, 93.0], [115.920502, 648.0], [119.034897, 339.0], [120.184097, 89.0], [120.973297, 83.0], [130.944199, 456.0], [161.045502, 118.0], [161.727493, 88.0], [179.056, 119.0], [182.179199, 93.0], [183.139206, 116.0], [207.979797, 92.0], [255.232803, 999.0], [256.237, 101.0], [268.636993, 106.0], [341.109009, 188.0], [342.113007, 97.0], [375.952393, 90.0], [442.914398, 100.0], [463.484192, 97.0], [492.915009, 101.0], [515.168823, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 380.1639 Da; putative annotation: N/A; putative formula: C24H20N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323195", "EXTRACTSCAN": "1656", "SCANS": "1656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ei-6900000000-6c5ea84536df8d1f231c"}, "peaks": [[53.0354, 81.0], [59.0131, 436.0], [67.048897, 93.0], [71.013397, 569.0], [82.842903, 97.0], [83.690201, 93.0], [89.024002, 999.0], [101.024498, 262.0], [113.024498, 237.0], [119.035301, 443.0], [119.394203, 115.0], [151.040604, 123.0], [165.055298, 151.0], [166.027603, 477.0], [179.0569, 588.0], [181.050705, 927.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 324.229 Da; putative annotation: N/A; putative formula: C19H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:12568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323196", "EXTRACTSCAN": "1657", "SCANS": "1657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9744000000-7582a41397ad3cad9f4a"}, "peaks": [[51.1236, 93.0], [53.310699, 86.0], [57.844101, 79.0], [59.013199, 310.0], [59.3158, 84.0], [63.591, 90.0], [69.8871, 78.0], [70.567101, 107.0], [71.013397, 316.0], [71.849197, 96.0], [72.736603, 96.0], [87.0084, 561.0], [89.024002, 510.0], [99.363098, 92.0], [101.0243, 311.0], [110.856697, 124.0], [112.985703, 144.0], [113.024498, 455.0], [116.0923, 97.0], [119.035103, 272.0], [125.262703, 98.0], [130.2146, 91.0], [143.035599, 97.0], [161.0457, 134.0], [168.949097, 98.0], [177.033707, 96.0], [179.056198, 177.0], [253.962296, 97.0], [295.227509, 999.0], [296.230988, 171.0], [319.227905, 126.0], [324.781006, 105.0], [341.109589, 310.0], [344.825195, 140.0], [353.476013, 96.0], [357.015015, 125.0], [372.457092, 105.0], [384.398895, 114.0], [398.529114, 102.0], [412.170807, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 85.016 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-2-E027_IR002_278:scan:1731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323197", "EXTRACTSCAN": "1658", "SCANS": "1658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9100000000-a529707c0b0f48bdcedb"}, "peaks": [[52.9091, 12.0], [59.012199, 143.0], [71.0121, 138.0], [84.007301, 999.0], [89.022598, 125.0], [96.340302, 14.0], [101.022697, 24.0], [113.023003, 30.0], [142.997192, 23.0], [155.215393, 14.0], [161.480698, 16.0], [167.224701, 16.0], [168.849899, 13.0], [177.0513, 16.0], [188.3069, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 135.9672 Da; putative annotation: N/A; putative formula: CHN2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:2662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323198", "EXTRACTSCAN": "1659", "SCANS": "1659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-16eed34ee539a02561a7"}, "peaks": [[68.994904, 17.0], [112.986, 31.0], [183.012695, 17.0], [197.028397, 41.0], [198.0345, 15.0], [325.186401, 999.0], [329.268311, 13.0], [367.172089, 62.0], [393.175995, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 298.156 Da; putative annotation: N/A; putative formula: C19H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_66159_neg:scan:1716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323199", "EXTRACTSCAN": "1660", "SCANS": "1660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c29-9203100000-15047c0a7d9e0b92db34"}, "peaks": [[55.0182, 69.0], [57.033798, 81.0], [59.0103, 71.0], [59.0131, 999.0], [71.013199, 565.0], [78.332703, 61.0], [78.339104, 180.0], [78.348198, 66.0], [79.637497, 47.0], [83.013199, 68.0], [85.029099, 145.0], [89.024002, 375.0], [101.0242, 212.0], [106.042099, 85.0], [113.024399, 171.0], [119.034798, 114.0], [147.081696, 73.0], [149.060699, 138.0], [297.149994, 57.0], [313.333588, 186.0], [313.374207, 222.0], [315.160706, 336.0], [380.954498, 55.0], [383.997101, 62.0], [398.256287, 52.0], [477.212006, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 201.0296 Da; putative annotation: N/A; putative formula: C6H8N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323200", "EXTRACTSCAN": "1661", "SCANS": "1661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05du-9616000000-da758e1fcbfcd2809482"}, "peaks": [[59.013901, 757.0], [65.793701, 93.0], [70.353302, 315.0], [70.357002, 109.0], [71.013901, 600.0], [72.017403, 92.0], [85.029404, 252.0], [89.024399, 999.0], [100.256798, 86.0], [101.024498, 390.0], [113.024399, 257.0], [119.035103, 324.0], [129.5466, 84.0], [143.034698, 106.0], [161.045303, 230.0], [175.664597, 93.0], [179.055695, 791.0], [180.058899, 91.0], [217.031006, 285.0], [218.144196, 98.0], [221.068893, 105.0], [260.179596, 102.0], [341.108002, 816.0], [342.112915, 434.0], [343.118103, 276.0], [378.090088, 117.0], [379.083008, 707.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 59.8456 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.870000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_18_T10_NEG:scan:3553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323201", "EXTRACTSCAN": "1662", "SCANS": "1662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-74569afe82735f0e96fa"}, "peaks": [[108.0205, 12.0], [108.021599, 16.0], [108.022697, 12.0], [109.028297, 10.0], [109.029404, 12.0], [114.934898, 11.0], [114.935997, 15.0], [114.937202, 12.0], [116.932899, 14.0], [116.934097, 18.0], [116.935303, 14.0], [136.013794, 21.0], [136.015305, 34.0], [136.0168, 37.0], [136.018295, 25.0], [136.019806, 13.0], [137.015396, 17.0], [137.016907, 20.0], [137.018494, 53.0], [137.020004, 191.0], [137.0215, 499.0], [137.022995, 832.0], [137.024597, 999.0], [137.026093, 727.0], [137.027603, 405.0], [137.029099, 127.0], [137.030594, 36.0], [137.032196, 18.0], [137.033707, 14.0], [153.090607, 15.0], [153.092407, 18.0], [153.094193, 13.0], [197.037201, 16.0], [197.039902, 49.0], [197.042496, 90.0], [197.045105, 125.0], [197.047699, 107.0], [197.0504, 64.0], [197.052994, 26.0], [197.063507, 22.0], [197.066101, 36.0], [197.068695, 38.0], [197.071396, 26.0], [197.074005, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 332.1835 Da; putative annotation: N/A; putative formula: C16H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:8314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323202", "EXTRACTSCAN": "1663", "SCANS": "1663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ad-6900000000-849163e1abd0dbdd92fc"}, "peaks": [[55.801601, 90.0], [58.108002, 90.0], [59.013302, 643.0], [60.624001, 123.0], [61.1996, 81.0], [68.747902, 106.0], [71.013496, 577.0], [71.739197, 99.0], [72.7911, 93.0], [76.616203, 104.0], [89.0242, 999.0], [91.027397, 98.0], [91.914597, 133.0], [101.024399, 467.0], [106.404701, 123.0], [113.024597, 113.0], [119.035103, 219.0], [122.865196, 96.0], [123.008598, 106.0], [125.024399, 220.0], [131.035004, 526.0], [149.045593, 841.0], [158.424698, 117.0], [161.0457, 243.0], [169.014694, 261.0], [173.662506, 99.0], [179.056305, 255.0], [191.056503, 524.0], [246.369995, 105.0], [267.944794, 123.0], [282.163513, 107.0], [291.118805, 108.0], [343.693787, 126.0], [380.500885, 151.0], [465.234589, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 228.078 Da; putative annotation: N/A; putative formula: C8H13N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_9_T10_NEG:scan:3133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323203", "EXTRACTSCAN": "1664", "SCANS": "1664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-0f5e3d23f518586eaac9"}, "peaks": [[52.7244, 32.0], [63.016701, 33.0], [63.0172, 37.0], [63.0177, 30.0], [66.320297, 33.0], [66.320801, 30.0], [82.953201, 34.0], [82.953903, 44.0], [82.954597, 39.0], [86.060204, 33.0], [86.060898, 36.0], [98.022301, 102.0], [98.0233, 230.0], [98.0242, 368.0], [98.025101, 385.0], [98.026001, 252.0], [98.026901, 122.0], [114.051804, 30.0], [114.053001, 122.0], [114.054199, 257.0], [114.055298, 399.0], [114.056503, 400.0], [114.057602, 258.0], [114.0588, 124.0], [114.059898, 33.0], [126.0541, 33.0], [126.055397, 37.0], [126.056801, 29.0], [133.704697, 31.0], [133.7061, 34.0], [133.707596, 29.0], [142.046005, 44.0], [142.047607, 145.0], [142.049194, 253.0], [142.050797, 320.0], [142.052399, 239.0], [142.054001, 134.0], [142.055603, 37.0], [144.064697, 53.0], [144.066299, 71.0], [144.067993, 66.0], [144.069595, 41.0], [188.048096, 87.0], [188.050507, 312.0], [188.052994, 646.0], [188.055405, 999.0], [188.057907, 985.0], [188.060303, 630.0], [188.062805, 297.0], [188.065201, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 76.104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:10384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323204", "EXTRACTSCAN": "1665", "SCANS": "1665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-9734000000-4f59d171fc69b89ded20"}, "peaks": [[54.236301, 115.0], [56.5424, 139.0], [57.756802, 132.0], [59.013199, 795.0], [59.4282, 160.0], [71.013298, 837.0], [75.491898, 139.0], [82.914497, 146.0], [89.024101, 999.0], [101.024101, 627.0], [102.711197, 156.0], [104.479797, 180.0], [110.395798, 174.0], [112.985397, 233.0], [113.0243, 289.0], [119.034897, 555.0], [121.029198, 180.0], [142.201508, 155.0], [147.753906, 157.0], [195.972, 182.0], [220.020096, 198.0], [235.0439, 289.0], [237.149002, 227.0], [244.037598, 155.0], [255.066803, 265.0], [264.883392, 190.0], [341.115112, 261.0], [346.807312, 219.0], [369.015106, 204.0], [369.997894, 284.0], [373.186188, 737.0], [417.046906, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 182.0572 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323205", "EXTRACTSCAN": "1666", "SCANS": "1666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y2-9801000000-2a3dc78364eab3e1eec5"}, "peaks": [[54.349499, 129.0], [59.0126, 999.0], [62.8731, 148.0], [68.788902, 149.0], [69.033302, 159.0], [69.207199, 133.0], [69.218903, 131.0], [71.012398, 521.0], [83.012497, 169.0], [83.6716, 136.0], [85.028, 215.0], [89.022797, 294.0], [89.5336, 129.0], [95.048897, 461.0], [99.594398, 136.0], [101.0233, 172.0], [111.007103, 453.0], [111.080399, 205.0], [113.023399, 182.0], [114.633499, 160.0], [119.033897, 163.0], [126.758904, 154.0], [133.470795, 159.0], [137.023102, 295.0], [137.059204, 414.0], [149.043304, 167.0], [161.0439, 162.0], [179.054794, 219.0], [181.048401, 179.0], [199.060303, 708.0], [312.012299, 153.0], [330.171814, 143.0], [351.515015, 188.0], [361.114502, 323.0], [415.856598, 144.0], [523.160095, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Ile (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323206", "EXTRACTSCAN": "1667", "SCANS": "1667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390000000-afe074c25484c8b8939f"}, "peaks": [[64.969101, 26.0], [80.963699, 10.0], [87.055099, 28.0], [88.0392, 16.0], [96.959099, 17.0], [105.995697, 20.0], [121.9907, 18.0], [130.086304, 97.0], [140.106705, 10.0], [149.985703, 64.0], [157.133698, 167.0], [183.1129, 11.0], [201.123901, 999.0], [262.827209, 24.0], [281.081512, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 382.0643 Da; putative annotation: N/A; putative formula: C17H19O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_36_HILICneg:scan:13248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323207", "EXTRACTSCAN": "1668", "SCANS": "1668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m79-9340150000-c5d248bc4f35b5dde67a"}, "peaks": [[42.5326, 154.0], [48.459499, 191.0], [51.3894, 186.0], [59.014099, 729.0], [71.013802, 511.0], [75.729301, 181.0], [89.024498, 929.0], [92.912399, 180.0], [101.024597, 223.0], [113.024902, 262.0], [128.9729, 201.0], [179.0569, 438.0], [221.0672, 301.0], [235.269699, 181.0], [237.016907, 241.0], [268.982697, 196.0], [279.025299, 533.0], [283.802795, 171.0], [470.549896, 183.0], [484.190399, 199.0], [503.163208, 999.0], [561.120483, 873.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 416.1525 Da; putative annotation: N/A; putative formula: C28H20N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_10:scan:5519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323208", "EXTRACTSCAN": "1669", "SCANS": "1669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-dec9e7fc077ac79a0eb1"}, "peaks": [[59.012798, 90.0], [71.012802, 66.0], [72.991997, 166.0], [73.028397, 33.0], [75.007797, 32.0], [85.028397, 78.0], [89.0233, 87.0], [95.012703, 15.0], [99.007401, 16.0], [101.023201, 67.0], [103.002502, 117.0], [112.984299, 12.0], [113.0233, 277.0], [127.050003, 11.0], [128.033997, 10.0], [129.018097, 50.0], [131.033798, 94.0], [133.013397, 33.0], [157.013596, 29.0], [163.023499, 23.0], [175.023895, 43.0], [175.060303, 17.0], [192.991898, 17.0], [193.0345, 999.0], [193.070099, 78.0], [193.089005, 13.0], [194.037704, 31.0], [232.109207, 13.0], [590.262024, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cianidanol CollisionEnergy:102040 (delta mass: 154.0992 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097057_n:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323209", "EXTRACTSCAN": "1670", "SCANS": "1670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1590100000-2d91cba27d2527b68c03"}, "peaks": [[59.012299, 33.0], [71.012299, 15.0], [81.032997, 17.0], [83.012398, 16.0], [85.027802, 22.0], [87.0439, 18.0], [95.048599, 20.0], [97.028198, 45.0], [97.0644, 27.0], [99.043701, 23.0], [101.059502, 20.0], [109.028099, 134.0], [111.080101, 27.0], [121.028503, 16.0], [123.0438, 84.0], [125.023102, 130.0], [125.059799, 16.0], [125.095703, 16.0], [137.0233, 82.0], [139.039001, 19.0], [139.074905, 21.0], [145.0858, 27.0], [149.023407, 31.0], [151.038605, 56.0], [159.043793, 16.0], [159.101593, 27.0], [161.060303, 42.0], [164.010803, 19.0], [165.0186, 54.0], [167.034195, 26.0], [175.039703, 26.0], [179.034302, 87.0], [187.039597, 29.0], [187.096695, 16.0], [188.047501, 30.0], [202.063904, 24.0], [203.070801, 146.0], [205.050293, 150.0], [221.081604, 28.0], [227.071304, 32.0], [231.030197, 17.0], [237.113297, 92.0], [245.081894, 314.0], [247.061401, 30.0], [271.062103, 17.0], [289.072113, 999.0], [399.143707, 25.0], [425.160492, 23.0], [443.172089, 249.0], [443.268097, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 129.9669 Da; putative annotation: N/A; putative formula: C3H2N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:1369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323210", "EXTRACTSCAN": "1671", "SCANS": "1671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-4902000000-160397d61d8f5c0184a6"}, "peaks": [[53.076199, 10.0], [56.769402, 11.0], [59.012798, 325.0], [61.681, 13.0], [69.227402, 10.0], [71.012802, 264.0], [79.912498, 10.0], [85.028397, 29.0], [87.007698, 24.0], [89.0233, 359.0], [96.959099, 15.0], [97.062798, 13.0], [101.0233, 128.0], [113.0233, 128.0], [113.825798, 11.0], [118.965202, 134.0], [119.033897, 120.0], [128.958496, 999.0], [129.018295, 12.0], [129.054703, 34.0], [131.033997, 25.0], [142.965393, 41.0], [143.033905, 41.0], [146.070206, 11.0], [149.044495, 14.0], [150.273895, 11.0], [153.059601, 11.0], [156.981201, 11.0], [160.1745, 12.0], [161.044693, 72.0], [175.372101, 14.0], [179.055298, 193.0], [196.975906, 13.0], [202.986404, 39.0], [220.870102, 13.0], [223.903198, 11.0], [242.382996, 10.0], [244.997299, 15.0], [263.305603, 12.0], [341.108185, 633.0], [345.678986, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 170.0185 Da; putative annotation: N/A; putative formula: C3H2N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:1122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323211", "EXTRACTSCAN": "1672", "SCANS": "1672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4339000000-759898341752daaeb785"}, "peaks": [[78.958504, 153.0], [96.969101, 735.0], [113.025398, 22.0], [115.039803, 29.0], [138.979996, 104.0], [150.980896, 66.0], [158.924301, 132.0], [158.933899, 13.0], [168.990005, 40.0], [176.935303, 130.0], [180.989105, 27.0], [192.992203, 94.0], [199.001999, 14.0], [203.054993, 48.0], [211.002502, 206.0], [229.0112, 440.0], [283.024994, 34.0], [301.033813, 572.0], [301.057312, 94.0], [301.105011, 47.0], [380.995605, 66.0], [399.009491, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 267.1682 Da; putative annotation: N/A; putative formula: C15H27NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323212", "EXTRACTSCAN": "1673", "SCANS": "1673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0900000000-7453f9077f559153c349"}, "peaks": [[85.028297, 69.0], [87.007599, 132.0], [111.007698, 827.0], [112.011002, 38.0], [116.927498, 39.0], [129.018402, 69.0], [130.997498, 20.0], [173.008499, 86.0], [191.019196, 999.0], [192.022598, 62.0], [228.975098, 12.0], [250.927505, 24.0], [354.93869, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltryptophan (delta mass: 290.0484 Da; putative annotation: N/A; putative formula: C13H6N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_H:scan:2250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323213", "EXTRACTSCAN": "1674", "SCANS": "1674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1190000000-1a9c6e714a6d5a15ad2e"}, "peaks": [[58.0284, 20.0], [59.012299, 19.0], [70.028297, 57.0], [72.043999, 15.0], [74.0233, 217.0], [98.023399, 38.0], [116.034103, 161.0], [116.048698, 30.0], [119.0159, 11.0], [129.057205, 16.0], [201.102798, 56.0], [203.082108, 476.0], [204.085693, 29.0], [245.093201, 999.0], [246.096603, 68.0], [249.064301, 10.0], [253.020706, 55.0], [267.075409, 154.0], [271.031799, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 332.1835 Da; putative annotation: N/A; putative formula: C16H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:3319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323214", "EXTRACTSCAN": "1675", "SCANS": "1675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-7902020000-09b250d6b17bcf4feeb8"}, "peaks": [[55.017601, 28.0], [56.357601, 48.0], [57.033199, 112.0], [59.012501, 84.0], [60.623199, 16.0], [69.753998, 20.0], [71.012497, 141.0], [72.991699, 127.0], [73.028297, 35.0], [75.0075, 421.0], [75.011803, 13.0], [81.823196, 13.0], [83.012497, 35.0], [85.028198, 724.0], [85.205002, 14.0], [87.007401, 34.0], [89.0233, 18.0], [93.056396, 15.0], [95.012604, 151.0], [99.007301, 35.0], [99.8843, 13.0], [101.023102, 29.0], [103.002403, 33.0], [112.015404, 24.0], [113.023201, 999.0], [113.031403, 21.0], [113.034897, 19.0], [115.002502, 54.0], [129.018295, 30.0], [131.033997, 25.0], [133.013199, 25.0], [157.012604, 33.0], [161.134201, 16.0], [175.008301, 20.0], [175.024002, 994.0], [175.039505, 26.0], [193.035095, 51.0], [203.037292, 24.0], [230.094299, 15.0], [241.1465, 16.0], [241.401199, 14.0], [313.1604, 17.0], [331.135712, 26.0], [331.176392, 663.0], [331.207703, 13.0], [335.060608, 16.0], [502.170197, 16.0], [507.207092, 775.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (delta mass: 360.1059 Da; putative annotation: N/A; putative formula: C10H17N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323215", "EXTRACTSCAN": "1676", "SCANS": "1676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0719000000-e89f92277b970e006c8e"}, "peaks": [[98.6353, 15.0], [125.023499, 290.0], [125.990601, 17.0], [137.023499, 90.0], [139.0392, 74.0], [165.018295, 103.0], [166.023895, 16.0], [167.034103, 82.0], [173.539001, 225.0], [179.034103, 130.0], [219.065598, 81.0], [221.045105, 44.0], [261.076508, 42.0], [273.344513, 15.0], [295.217499, 16.0], [300.99881, 45.0], [305.066101, 999.0], [306.069, 74.0], [345.858093, 14.0], [391.031311, 56.0], [391.531311, 24.0], [466.53299, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid, 4-[[tetrahydro-2-(3-hydroxy-1-butenyl)-5-oxo-3-furanyl]amino]- (delta mass: 582.225 Da; putative annotation: N/A; putative formula: C27H38N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "872.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G7_RG7_01_3010:scan:203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323216", "EXTRACTSCAN": "1677", "SCANS": "1677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-ec26addbd08942a69085"}, "peaks": [[92.049797, 52.0], [118.064903, 15.0], [132.080704, 16.0], [135.0327, 98.0], [136.039505, 84.0], [158.096405, 46.0], [184.1129, 30.0], [186.091003, 18.0], [202.086899, 22.0], [202.122406, 17.0], [228.103607, 17.0], [230.078995, 16.0], [246.112305, 201.0], [290.102692, 999.0], [291.106812, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 57.9586 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_Aa:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323217", "EXTRACTSCAN": "1678", "SCANS": "1678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-8b4785c3d8a20c08c8ac"}, "peaks": [[57.0336, 19.0], [85.028999, 112.0], [87.008301, 268.0], [96.959801, 70.0], [111.008598, 981.0], [112.012001, 35.0], [125.8731, 84.0], [127.001198, 14.0], [129.019196, 59.0], [151.000793, 15.0], [157.863297, 30.0], [169.011597, 12.0], [173.009003, 61.0], [176.858795, 30.0], [177.859695, 28.0], [180.066696, 35.0], [180.912003, 21.0], [191.019699, 999.0], [192.022995, 51.0], [213.001602, 38.0], [213.889496, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 402.168 Da; putative annotation: N/A; putative formula: C22H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_H8:scan:760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323218", "EXTRACTSCAN": "1679", "SCANS": "1679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0i-9620110000-3794db77cc88c2ace89e"}, "peaks": [[55.3629, 137.0], [59.013199, 813.0], [59.0961, 153.0], [63.1446, 169.0], [71.013298, 823.0], [87.008301, 183.0], [89.024101, 999.0], [101.0243, 499.0], [106.085503, 165.0], [113.024399, 240.0], [119.035103, 243.0], [119.8349, 172.0], [138.031906, 260.0], [153.056, 457.0], [196.036896, 261.0], [220.117706, 217.0], [253.965393, 192.0], [262.20639, 187.0], [285.842102, 184.0], [358.778412, 219.0], [419.170807, 583.0], [581.224304, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 180.0283 Da; putative annotation: N/A; putative formula: C6H4N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323219", "EXTRACTSCAN": "1680", "SCANS": "1680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-1875689f2e29a35c24ca"}, "peaks": [[59.012798, 879.0], [70.048203, 49.0], [71.012802, 663.0], [72.310402, 44.0], [79.289001, 46.0], [89.023399, 999.0], [95.607803, 41.0], [101.0233, 281.0], [113.023499, 312.0], [119.033798, 98.0], [125.601501, 51.0], [143.034195, 65.0], [148.951096, 52.0], [150.768997, 51.0], [161.044998, 67.0], [179.055496, 279.0], [195.484406, 47.0], [223.027893, 161.0], [252.013397, 49.0], [266.303589, 52.0], [303.503204, 52.0], [313.113007, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Gly-Ile (delta mass: 80.0036 Da; putative annotation: N/A; putative formula: C8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:6428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323220", "EXTRACTSCAN": "1681", "SCANS": "1681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0439000000-6118ed2e6f262cf7d0d8"}, "peaks": [[129.1026, 16.0], [130.087997, 251.0], [139.087494, 42.0], [141.102402, 25.0], [143.119705, 160.0], [169.098404, 97.0], [199.185303, 21.0], [256.204498, 349.0], [275.115601, 11.0], [282.169189, 19.0], [298.248596, 23.0], [299.238007, 36.0], [300.194214, 999.0], [342.240692, 74.0], [344.220703, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Tyrosylglycylglycine (delta mass: 30.0104 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:2623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323221", "EXTRACTSCAN": "1682", "SCANS": "1682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2191000000-7eab922413a5c97223d8"}, "peaks": [[52.335602, 17.0], [56.9944, 15.0], [65.467598, 17.0], [73.048599, 18.0], [73.169403, 19.0], [74.024696, 242.0], [74.7472, 18.0], [78.877502, 16.0], [78.985901, 21.0], [85.040398, 18.0], [89.088097, 17.0], [113.036201, 20.0], [142.062393, 43.0], [144.077896, 184.0], [219.076996, 231.0], [231.078201, 23.0], [235.666901, 20.0], [250.119507, 149.0], [257.118713, 20.0], [280.06839, 36.0], [294.109589, 999.0], [324.120605, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323222", "EXTRACTSCAN": "1683", "SCANS": "1683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-5942060000-f8d2d49c24c0339be1a6"}, "peaks": [[59.012798, 119.0], [65.227898, 49.0], [71.012901, 199.0], [71.106796, 46.0], [78.470398, 48.0], [87.007698, 108.0], [89.023399, 464.0], [101.023598, 249.0], [113.023804, 86.0], [119.033798, 179.0], [143.034302, 77.0], [153.016403, 65.0], [161.045105, 158.0], [161.4077, 61.0], [176.797806, 53.0], [179.055206, 704.0], [181.8936, 56.0], [187.853897, 53.0], [198.991394, 51.0], [201.777695, 50.0], [208.760406, 52.0], [221.066299, 389.0], [243.048798, 188.0], [248.433105, 53.0], [269.853699, 59.0], [289.026611, 53.0], [303.362305, 472.0], [341.109192, 57.0], [377.894104, 54.0], [451.233307, 56.0], [503.159302, 999.0], [525.143494, 168.0], [546.880676, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 4.3555 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S067:scan:23499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323223", "EXTRACTSCAN": "1684", "SCANS": "1684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0009000000-d959dabeab3e6ac708c5"}, "peaks": [[149.061401, 66.0], [163.076508, 51.0], [163.144699, 103.0], [167.102295, 105.0], [220.144501, 300.0], [237.150299, 42.0], [311.203888, 95.0], [313.140991, 999.0], [313.269714, 48.0], [314.143707, 190.0], [314.155304, 48.0], [314.178101, 332.0], [315.155396, 240.0], [315.163513, 262.0], [315.181, 71.0], [316.155212, 382.0], [316.171997, 144.0], [316.194611, 48.0], [317.176392, 240.0], [317.187897, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 47.0087 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323224", "EXTRACTSCAN": "1685", "SCANS": "1685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-24f05386677d9d6de993"}, "peaks": [[59.013, 12.0], [71.0131, 12.0], [73.028801, 201.0], [74.032204, 18.0], [81.033997, 11.0], [83.049698, 53.0], [85.028999, 45.0], [93.034203, 450.0], [94.037498, 87.0], [99.0084, 75.0], [99.0448, 81.0], [109.029297, 11.0], [111.044998, 312.0], [112.048401, 42.0], [129.019302, 41.0], [137.024307, 156.0], [138.027695, 35.0], [143.034805, 56.0], [144.038193, 11.0], [155.034897, 169.0], [156.0383, 38.0], [157.050507, 10.0], [173.045395, 999.0], [174.048706, 204.0], [175.0495, 36.0], [175.060898, 12.0], [219.051407, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Cinnamoylglycine (delta mass: 82.087 Da; putative annotation: N/A; putative formula: C5H10N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:7288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323225", "EXTRACTSCAN": "1686", "SCANS": "1686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0690000000-06911bb8a14d2b78a79b"}, "peaks": [[103.053299, 15.0], [117.069199, 56.0], [130.064407, 103.0], [132.0802, 24.0], [160.074905, 500.0], [161.078003, 24.0], [204.064606, 999.0], [205.0681, 45.0], [286.066803, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 138.068 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060117:scan:1212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323226", "EXTRACTSCAN": "1687", "SCANS": "1687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1980000000-47e375c0169d15753e32"}, "peaks": [[85.029503, 76.0], [95.013802, 84.0], [99.008598, 13.0], [103.003502, 16.0], [113.024399, 704.0], [129.019302, 11.0], [131.443405, 12.0], [131.455704, 11.0], [131.462601, 16.0], [131.484207, 14.0], [131.497803, 15.0], [157.013901, 10.0], [175.024597, 386.0], [202.050507, 37.0], [234.061996, 11.0], [234.076797, 999.0], [282.007385, 101.0], [295.081909, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 148.0523 Da; putative annotation: N/A; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060130:scan:1414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323227", "EXTRACTSCAN": "1688", "SCANS": "1688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-5745fb5c0dd36a876969"}, "peaks": [[75.067299, 10.0], [77.874199, 11.0], [80.771301, 10.0], [85.029404, 102.0], [92.628502, 13.0], [95.013802, 74.0], [103.003799, 31.0], [103.055, 17.0], [107.050102, 48.0], [113.024399, 999.0], [115.1007, 11.0], [116.468002, 10.0], [117.868401, 11.0], [119.538597, 11.0], [131.428299, 15.0], [131.465103, 20.0], [131.473007, 13.0], [131.491394, 52.0], [131.498993, 39.0], [131.501907, 35.0], [131.514801, 14.0], [131.517303, 15.0], [131.523895, 16.0], [133.349792, 11.0], [147.044998, 478.0], [151.039902, 131.0], [157.014694, 14.0], [175.024597, 943.0], [175.995605, 10.0], [177.503494, 11.0], [182.485199, 10.0], [187.112503, 33.0], [188.2771, 13.0], [192.787994, 11.0], [231.102005, 35.0], [242.0896, 15.0], [243.679306, 12.0], [261.148102, 12.0], [269.321411, 10.0], [275.340302, 11.0], [279.160095, 29.0], [291.258087, 11.0], [301.598297, 11.0], [305.138885, 255.0], [309.194794, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 177.0787 Da; putative annotation: N/A; putative formula: C10H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060143:scan:397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323228", "EXTRACTSCAN": "1689", "SCANS": "1689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-0901000000-d0609461d65c17685469"}, "peaks": [[85.029503, 104.0], [85.101402, 31.0], [95.014, 81.0], [97.842697, 32.0], [106.486397, 30.0], [106.882599, 32.0], [107.550598, 33.0], [109.221397, 27.0], [113.0243, 999.0], [127.221802, 27.0], [131.040695, 42.0], [131.452896, 90.0], [131.469101, 98.0], [131.474594, 106.0], [131.483307, 100.0], [131.489304, 99.0], [131.498505, 170.0], [131.5047, 48.0], [131.509796, 42.0], [131.519104, 38.0], [131.546005, 38.0], [141.299301, 29.0], [154.589203, 28.0], [163.093399, 30.0], [172.071106, 33.0], [175.024506, 471.0], [176.071304, 212.0], [176.607697, 29.0], [188.434296, 29.0], [190.939804, 31.0], [191.851807, 29.0], [201.466797, 37.0], [202.360504, 32.0], [219.610107, 29.0], [220.191803, 32.0], [221.831207, 29.0], [238.067902, 36.0], [239.112701, 32.0], [246.143707, 32.0], [251.949799, 36.0], [284.379791, 29.0], [321.080688, 34.0], [327.746399, 32.0], [334.092194, 436.0], [335.094086, 44.0], [342.883606, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 112.0524 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060147:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323229", "EXTRACTSCAN": "1690", "SCANS": "1690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0910000000-7b06f804027484398a92"}, "peaks": [[66.237396, 12.0], [85.029503, 101.0], [95.013802, 92.0], [103.003601, 40.0], [111.045097, 103.0], [113.024399, 999.0], [131.443497, 12.0], [131.470901, 21.0], [131.476898, 19.0], [131.486298, 22.0], [131.492203, 32.0], [131.500793, 28.0], [131.512299, 14.0], [131.518906, 18.0], [152.565002, 11.0], [157.014496, 17.0], [175.024597, 877.0], [198.717194, 11.0], [269.114014, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 198.2788 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089747:hops_ms2_target_neg:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323230", "EXTRACTSCAN": "1691", "SCANS": "1691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-7319000000-101a2c6f25d0f98c935e"}, "peaks": [[50.085999, 23.0], [53.622501, 24.0], [58.7771, 22.0], [59.013699, 519.0], [67.880302, 26.0], [69.054703, 35.0], [71.013702, 231.0], [89.0242, 232.0], [101.024399, 93.0], [113.024399, 73.0], [119.034798, 55.0], [143.034805, 51.0], [161.045303, 56.0], [179.055496, 206.0], [207.455902, 30.0], [215.032806, 93.0], [249.375107, 27.0], [254.564301, 29.0], [341.108307, 999.0], [377.085297, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 134.0367 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:2832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323231", "EXTRACTSCAN": "1692", "SCANS": "1692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-4903000000-ceb0c01404df3dad44d2"}, "peaks": [[58.005299, 22.0], [59.013199, 218.0], [69.034103, 18.0], [71.013397, 350.0], [72.992699, 36.0], [73.029099, 27.0], [81.034203, 23.0], [83.013496, 24.0], [85.029297, 41.0], [87.008499, 48.0], [89.0242, 566.0], [91.018997, 12.0], [93.034302, 16.0], [95.013901, 34.0], [97.029404, 28.0], [99.008598, 17.0], [101.024399, 369.0], [111.008698, 12.0], [113.024498, 217.0], [119.034897, 388.0], [121.029602, 23.0], [125.024498, 263.0], [131.035095, 53.0], [137.024506, 66.0], [143.035095, 106.0], [149.045593, 25.0], [151.0401, 655.0], [153.019104, 10.0], [161.024704, 85.0], [161.045395, 109.0], [167.035095, 15.0], [177.019699, 11.0], [179.056305, 263.0], [221.066895, 187.0], [245.066803, 29.0], [263.076508, 67.0], [305.086792, 11.0], [323.098297, 999.0], [415.159393, 16.0], [439.161194, 187.0], [443.120605, 43.0], [475.080505, 13.0], [475.128815, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methylgallate (delta mass: 290.0791 Da; putative annotation: N/A; putative formula: C15H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323232", "EXTRACTSCAN": "1693", "SCANS": "1693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-b4d785d5968b0104a28f"}, "peaks": [[111.008904, 11.0], [124.016701, 139.0], [136.988098, 10.0], [139.003799, 17.0], [140.011597, 21.0], [152.011505, 13.0], [165.019394, 28.0], [167.035004, 16.0], [168.0065, 75.0], [180.042892, 30.0], [183.0298, 999.0], [183.044601, 15.0], [195.066299, 22.0], [202.078796, 41.0], [473.076294, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((1-(4-Nitrobenzoyl)prolyl)amino)benzoic acid (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323233", "EXTRACTSCAN": "1694", "SCANS": "1694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-1489000000-d5473cef363900edd9a1"}, "peaks": [[61.9869, 62.0], [71.136902, 13.0], [92.025703, 18.0], [92.0494, 45.0], [96.044098, 22.0], [108.560699, 11.0], [122.023697, 90.0], [136.039505, 140.0], [146.060593, 15.0], [151.026398, 138.0], [163.050507, 44.0], [166.013596, 22.0], [191.046295, 15.0], [191.082001, 74.0], [215.082397, 22.0], [217.025803, 34.0], [219.077301, 729.0], [241.061996, 85.0], [245.057205, 104.0], [291.115601, 16.0], [294.124603, 11.0], [338.11499, 40.0], [382.104797, 999.0], [382.991211, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305046 Ethylbeta-carboline (delta mass: 192.0737 Da; putative annotation: N/A; putative formula: C8H17OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:3290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323234", "EXTRACTSCAN": "1695", "SCANS": "1695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-1f7495b8dc060c4822bf"}, "peaks": [[73.028503, 111.0], [78.958099, 54.0], [96.968498, 11.0], [137.0961, 21.0], [138.031403, 103.0], [153.091293, 16.0], [163.075699, 16.0], [180.078598, 86.0], [181.086502, 31.0], [195.102203, 999.0], [227.128601, 92.0], [387.162689, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 59.9562 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.958000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:3291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323235", "EXTRACTSCAN": "1696", "SCANS": "1696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5790000000-8c3fdd4649e1be365080"}, "peaks": [[50.694801, 60.0], [60.009998, 61.0], [78.652496, 66.0], [79.957703, 321.0], [80.965302, 204.0], [85.390297, 67.0], [117.750801, 57.0], [118.934097, 64.0], [120.786697, 69.0], [132.046005, 134.0], [132.506104, 66.0], [137.776398, 59.0], [139.785507, 68.0], [147.8759, 65.0], [171.0383, 64.0], [173.475906, 218.0], [182.244003, 60.0], [182.977707, 69.0], [188.894104, 63.0], [191.024704, 64.0], [200.529007, 74.0], [212.003601, 999.0], [213.169998, 77.0], [213.998795, 157.0], [248.349701, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 379.1267 Da; putative annotation: N/A; putative formula: C18H21NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SEN24a:scan:5512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323236", "EXTRACTSCAN": "1697", "SCANS": "1697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2390000000-2c2041cff9681586123b"}, "peaks": [[57.032902, 21.0], [59.012001, 11.0], [71.012199, 11.0], [85.027802, 244.0], [88.038902, 11.0], [92.1884, 10.0], [92.192902, 12.0], [129.017899, 29.0], [133.0121, 16.0], [135.044907, 11.0], [147.028305, 26.0], [179.034393, 20.0], [191.018494, 285.0], [191.036102, 11.0], [209.029297, 999.0], [216.087601, 47.0], [227.600601, 10.0], [250.595093, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 566.128 Da; putative annotation: N/A; putative formula: C26H30O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl1:scan:6433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323237", "EXTRACTSCAN": "1698", "SCANS": "1698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1900000000-06fbf69b4ed4462d4cf5"}, "peaks": [[72.991402, 21.0], [85.027802, 204.0], [92.190498, 17.0], [101.022797, 15.0], [111.007202, 999.0], [129.017899, 77.0], [154.997101, 219.0], [172.996597, 12.0], [173.007797, 599.0], [179.033997, 15.0], [191.0186, 118.0], [209.029205, 95.0], [367.067902, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 208.1188 Da; putative annotation: N/A; putative formula: C7H12N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_18:scan:4418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323238", "EXTRACTSCAN": "1699", "SCANS": "1699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-3900100000-34f26b759dd96272a116"}, "peaks": [[59.012001, 123.0], [59.015598, 13.0], [68.993896, 16.0], [71.011902, 102.0], [72.991096, 254.0], [72.996002, 19.0], [73.027496, 44.0], [75.006798, 18.0], [85.028397, 122.0], [87.006897, 16.0], [88.0392, 27.0], [89.0233, 152.0], [95.011902, 23.0], [101.0233, 119.0], [103.002502, 172.0], [112.984398, 60.0], [113.0233, 382.0], [113.031898, 15.0], [114.054199, 16.0], [116.069702, 17.0], [119.033302, 11.0], [129.018402, 45.0], [129.102005, 15.0], [130.086197, 29.0], [131.033905, 109.0], [133.013199, 46.0], [137.095398, 16.0], [149.044205, 12.0], [157.013306, 38.0], [163.023499, 37.0], [175.024002, 47.0], [192.979599, 11.0], [193.0345, 999.0], [193.076996, 16.0], [194.0383, 36.0], [207.113495, 13.0], [239.127899, 81.0], [313.225006, 10.0], [357.214691, 84.0], [400.220215, 31.0], [401.184601, 234.0], [401.240295, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385664-01_C24H28O13_(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate (delta mass: 428.1721 Da; putative annotation: N/A; putative formula: C20H33N2O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8353:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323239", "EXTRACTSCAN": "1700", "SCANS": "1700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0900070000-6c133db0fb1be6090f1e"}, "peaks": [[133.031296, 75.0], [134.038605, 22.0], [135.044907, 128.0], [137.024902, 19.0], [161.024704, 792.0], [162.028, 27.0], [163.039505, 97.0], [178.028503, 12.0], [179.035599, 201.0], [203.070999, 11.0], [247.063293, 14.0], [343.086609, 11.0], [361.092102, 19.0], [521.175293, 13.0], [523.146973, 999.0], [524.151428, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(5-O-((2E)-3,7-Dimethylocta-2,6-dien-1-yl)pentofuranosyl)pyrimidine-2,4(1H,3H)-dione (delta mass: 380.2181 Da; putative annotation: N/A; putative formula: C18H32N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_GC4_01_8415:scan:428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323240", "EXTRACTSCAN": "1701", "SCANS": "1701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-119ccdcfb6223671ae97"}, "peaks": [[82.032799, 10.0], [110.023102, 211.0], [111.018097, 31.0], [122.0243, 29.0], [136.041504, 16.0], [140.034897, 86.0], [153.026901, 18.0], [164.031403, 20.0], [199.944397, 10.0], [336.180908, 223.0], [379.066406, 15.0], [379.187103, 999.0], [380.193115, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 59.2211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:2133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323241", "EXTRACTSCAN": "1702", "SCANS": "1702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5409100000-7e35ad96559102461773"}, "peaks": [[59.012402, 185.0], [60.015701, 11.0], [61.9869, 237.0], [66.2006, 10.0], [66.2024, 45.0], [71.012299, 53.0], [87.007401, 11.0], [89.022903, 140.0], [94.923599, 19.0], [101.023003, 62.0], [113.0233, 46.0], [115.038696, 22.0], [119.033501, 76.0], [131.033493, 18.0], [143.033905, 38.0], [143.069702, 19.0], [161.044693, 49.0], [179.055603, 296.0], [256.236511, 22.0], [279.231812, 90.0], [339.3284, 10.0], [340.329498, 60.0], [341.108093, 999.0], [342.111511, 124.0], [364.284912, 44.0], [400.07019, 30.0], [400.255096, 48.0], [400.306885, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 69.9536 Da; putative annotation: N/A; putative formula: C2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "158.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_C_Sept_m2:scan:918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323242", "EXTRACTSCAN": "1703", "SCANS": "1703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9800000000-4f830296fcc5cb8b3c6f"}, "peaks": [[59.008801, 60.0], [70.993401, 25.0], [71.0084, 37.0], [73.024498, 93.0], [74.019699, 60.0], [75.004204, 17.0], [85.026299, 34.0], [86.991096, 90.0], [88.037498, 22.0], [89.021599, 999.0], [90.025597, 75.0], [91.026604, 18.0], [95.048698, 16.0], [97.064903, 70.0], [101.023598, 22.0], [102.9879, 257.0], [103.9888, 40.0], [104.985497, 17.0], [113.023399, 27.0], [113.059799, 19.0], [114.091599, 50.0], [114.987701, 37.0], [115.075699, 31.0], [116.0709, 64.0], [129.003403, 18.0], [130.982803, 459.0], [131.036499, 25.0], [131.983795, 58.0], [132.044693, 17.0], [132.980103, 33.0], [158.081497, 154.0], [158.892303, 32.0], [158.977997, 16.0], [159.031204, 10.0], [159.065704, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 340.1324 Da; putative annotation: N/A; putative formula: C20H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323243", "EXTRACTSCAN": "1704", "SCANS": "1704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-7902000000-37ce5e8000be6f731794"}, "peaks": [[55.017399, 37.0], [59.012501, 809.0], [59.107101, 20.0], [69.033203, 43.0], [71.012497, 897.0], [73.028, 105.0], [81.033302, 36.0], [83.012497, 81.0], [85.028198, 159.0], [87.007401, 102.0], [89.023102, 999.0], [95.012703, 46.0], [97.028, 87.0], [99.007401, 74.0], [101.023102, 906.0], [111.622902, 25.0], [113.023201, 553.0], [119.033798, 435.0], [125.0233, 388.0], [131.034103, 150.0], [136.0159, 162.0], [143.034103, 169.0], [151.039093, 983.0], [159.028503, 28.0], [160.063599, 28.0], [161.044693, 174.0], [179.055496, 103.0], [221.066193, 265.0], [226.1194, 23.0], [247.620499, 29.0], [297.0401, 27.0], [306.390686, 23.0], [312.22641, 25.0], [323.099701, 153.0], [324.099304, 26.0], [327.123505, 61.0], [342.110504, 37.0], [357.092987, 49.0], [357.134705, 680.0], [358.138702, 40.0], [470.897308, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 230.0425 Da; putative annotation: N/A; putative formula: C9H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-NEB24d:scan:5309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323244", "EXTRACTSCAN": "1705", "SCANS": "1705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9520000000-918a2924a8d74259ac84"}, "peaks": [[55.0173, 11.0], [57.032902, 76.0], [59.012199, 41.0], [71.012199, 74.0], [72.9916, 55.0], [75.007103, 19.0], [75.870903, 14.0], [83.012398, 15.0], [84.019997, 42.0], [85.023697, 19.0], [85.027802, 999.0], [87.007401, 14.0], [89.022797, 33.0], [93.033401, 12.0], [96.958504, 143.0], [103.002197, 25.0], [109.027802, 17.0], [121.028, 47.0], [123.043503, 38.0], [129.018097, 83.0], [133.012695, 50.0], [137.022995, 57.0], [139.038696, 36.0], [147.028702, 90.0], [149.022903, 70.0], [165.017807, 14.0], [167.033295, 64.0], [191.018402, 398.0], [193.014206, 18.0], [209.029297, 477.0], [237.203598, 10.0], [288.281006, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 178.0259 Da; putative annotation: N/A; putative formula: C3H7N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:QC6:scan:5089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323245", "EXTRACTSCAN": "1706", "SCANS": "1706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9650000000-61829718086035ed01c7"}, "peaks": [[57.032902, 65.0], [59.012199, 37.0], [71.012199, 46.0], [72.991501, 14.0], [75.007004, 11.0], [84.020103, 35.0], [85.027802, 999.0], [87.007301, 12.0], [89.022697, 24.0], [103.0019, 14.0], [111.007103, 37.0], [123.043602, 64.0], [129.017899, 97.0], [133.012604, 53.0], [133.028198, 21.0], [147.028397, 100.0], [151.0383, 41.0], [154.996994, 11.0], [173.007706, 33.0], [177.018402, 12.0], [191.018494, 413.0], [191.036102, 18.0], [195.028702, 18.0], [209.029297, 799.0], [307.121399, 13.0], [341.108307, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of thymidine CollisionEnergy:102040 (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1D:scan:400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323246", "EXTRACTSCAN": "1707", "SCANS": "1707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-8eab1bd68df150ab48f2"}, "peaks": [[125.0354, 36.0], [151.050995, 60.0], [173.454697, 11.0], [173.464005, 23.0], [241.082703, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 471.3707 Da; putative annotation: N/A; putative formula: C30H49NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "650.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_F8:scan:2331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323247", "EXTRACTSCAN": "1708", "SCANS": "1708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9620100000-63ff46daaf1d12441b33"}, "peaks": [[51.672001, 171.0], [59.0131, 691.0], [71.013298, 642.0], [83.921303, 215.0], [89.0242, 999.0], [90.168404, 213.0], [99.5009, 194.0], [101.024101, 244.0], [109.271004, 188.0], [111.583603, 199.0], [112.531303, 187.0], [113.024399, 318.0], [119.0354, 355.0], [119.284203, 229.0], [122.830803, 207.0], [179.056503, 242.0], [194.661194, 214.0], [214.380096, 224.0], [230.342606, 228.0], [233.357697, 192.0], [247.439102, 197.0], [401.668213, 233.0], [433.634491, 255.0], [626.705322, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 162.0319 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060081:scan:609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323248", "EXTRACTSCAN": "1709", "SCANS": "1709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-e84738c07f7ec9419fb0"}, "peaks": [[81.140404, 13.0], [82.503799, 12.0], [82.781403, 11.0], [85.029404, 102.0], [85.445297, 11.0], [91.070099, 12.0], [95.013802, 84.0], [96.017403, 11.0], [103.0037, 32.0], [112.597198, 14.0], [113.0243, 994.0], [131.456802, 13.0], [131.467407, 20.0], [131.478806, 24.0], [131.490601, 19.0], [131.496902, 35.0], [131.508606, 23.0], [131.514801, 40.0], [131.522705, 33.0], [131.528503, 15.0], [131.535706, 18.0], [142.8918, 12.0], [157.014206, 18.0], [161.024094, 815.0], [169.272003, 11.0], [169.530502, 10.0], [175.024506, 999.0], [252.146393, 11.0], [252.286194, 11.0], [315.169403, 10.0], [318.108307, 22.0], [319.420593, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 17.9042 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.924000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl1:scan:1419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323249", "EXTRACTSCAN": "1710", "SCANS": "1710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8940000000-9c0d76421b1abaeb2171"}, "peaks": [[55.0173, 10.0], [57.033001, 80.0], [59.012199, 50.0], [68.996696, 12.0], [71.012199, 141.0], [72.991501, 30.0], [75.007103, 26.0], [78.957397, 154.0], [84.020103, 39.0], [85.027901, 999.0], [87.007103, 56.0], [89.022797, 78.0], [96.958702, 20.0], [96.968002, 13.0], [101.022598, 13.0], [103.002098, 24.0], [111.007401, 15.0], [115.002098, 14.0], [118.940697, 32.0], [129.017899, 76.0], [133.012894, 124.0], [135.940598, 23.0], [136.938797, 911.0], [136.948303, 177.0], [147.028, 37.0], [152.943604, 28.0], [190.922302, 12.0], [191.0186, 284.0], [208.933594, 628.0], [208.9543, 11.0], [209.029404, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 252.0548 Da; putative annotation: N/A; putative formula: C15H4N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060051:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323250", "EXTRACTSCAN": "1711", "SCANS": "1711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-0d256ffb3e9f2c3805c6"}, "peaks": [[113.024101, 11.0], [131.035004, 20.0], [131.497498, 23.0], [131.503601, 25.0], [131.510101, 41.0], [131.516098, 37.0], [131.520706, 19.0], [131.525406, 21.0], [131.537994, 13.0], [131.548706, 15.0], [132.495193, 11.0], [175.024994, 31.0], [193.035202, 999.0], [301.056793, 31.0], [317.050812, 30.0], [319.06839, 20.0], [427.087097, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 224.0669 Da; putative annotation: N/A; putative formula: C8H4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323251", "EXTRACTSCAN": "1712", "SCANS": "1712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3922000000-0ac090186afec29b2e30"}, "peaks": [[59.0131, 123.0], [69.033897, 11.0], [71.013199, 149.0], [73.0289, 48.0], [85.029099, 13.0], [89.024002, 100.0], [99.005898, 13.0], [101.024101, 87.0], [113.0243, 16.0], [119.0345, 17.0], [131.034393, 11.0], [141.016403, 17.0], [153.016907, 32.0], [181.071701, 999.0], [203.053696, 282.0], [223.060593, 73.0], [385.132904, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 258.0915 Da; putative annotation: N/A; putative formula: C14H15N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323252", "EXTRACTSCAN": "1713", "SCANS": "1713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-3930100000-1b526f957a6c2c8417a0"}, "peaks": [[59.014198, 137.0], [71.014297, 65.0], [73.029999, 35.0], [75.009102, 104.0], [85.0298, 60.0], [85.882698, 21.0], [87.009102, 39.0], [89.025002, 56.0], [91.638298, 22.0], [99.009201, 68.0], [101.025002, 28.0], [113.024902, 21.0], [129.019897, 128.0], [159.030899, 83.0], [177.041306, 202.0], [183.851303, 21.0], [187.077103, 156.0], [195.051895, 999.0], [209.067596, 28.0], [213.094894, 24.0], [215.072495, 49.0], [231.068802, 137.0], [231.102097, 141.0], [257.083588, 81.0], [275.093109, 101.0], [391.099915, 28.0], [407.084106, 45.0], [435.13089, 29.0], [453.141907, 117.0], [453.216492, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP CollisionEnergy:102040 (delta mass: 329.051 Da; putative annotation: N/A; putative formula: C12H7N7O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_C1-C12_NEG:scan:2102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323253", "EXTRACTSCAN": "1714", "SCANS": "1714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0509000000-e3c3fb5318d6f5e4c651"}, "peaks": [[78.959, 39.0], [134.046494, 544.0], [173.521896, 172.0], [328.012299, 14.0], [328.044098, 999.0], [329.047211, 75.0], [383.981415, 29.0], [473.923309, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 133.053 Da; putative annotation: N/A; putative formula: C8H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C3:scan:1881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323254", "EXTRACTSCAN": "1715", "SCANS": "1715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qc-9110000000-486ffb04992cc1f650cd"}, "peaks": [[66.608101, 142.0], [79.957703, 727.0], [80.9655, 999.0], [91.974098, 884.0], [96.960999, 285.0], [110.330002, 166.0], [132.0466, 469.0], [212.003204, 669.0], [345.052185, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307055 NP-000004(11) (delta mass: 564.1358 Da; putative annotation: N/A; putative formula: C27H21N10OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1127.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_BA2_01_3065:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323255", "EXTRACTSCAN": "1716", "SCANS": "1716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0003190000-060012c31a84b30f488b"}, "peaks": [[297.073792, 23.0], [311.058014, 12.0], [325.069885, 41.0], [353.066589, 202.0], [354.071411, 19.0], [365.058289, 14.0], [383.078888, 163.0], [384.081909, 13.0], [413.084595, 21.0], [425.090515, 22.0], [443.097107, 106.0], [473.112305, 68.0], [503.119507, 12.0], [563.140076, 999.0], [564.144897, 149.0], [565.151978, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-glutamic acid (delta mass: 244.0694 Da; putative annotation: N/A; putative formula: C9H12N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_3:scan:873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323256", "EXTRACTSCAN": "1717", "SCANS": "1717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-2444cc7a9da1f0f321ce"}, "peaks": [[52.304401, 24.0], [59.0126, 93.0], [72.044098, 46.0], [79.710899, 25.0], [102.054703, 74.0], [102.491302, 25.0], [103.5755, 24.0], [107.363701, 29.0], [128.033401, 298.0], [142.719299, 30.0], [144.064606, 94.0], [170.044601, 188.0], [188.054596, 999.0], [338.039612, 29.0], [392.312103, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-OMEGA-METHYLTRYPTAMINE (delta mass: 82.1247 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project01_P_A_Blank04_NEG_09Dec16_Brandi-WCSH8002:scan:2635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323257", "EXTRACTSCAN": "1718", "SCANS": "1718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0930000000-a2994ac474f14c192d8b"}, "peaks": [[125.031197, 25.0], [149.298996, 31.0], [153.440002, 69.0], [161.044006, 65.0], [167.119003, 53.0], [173.110901, 999.0], [192.968994, 25.0], [195.060699, 217.0], [197.068893, 138.0], [211.174393, 293.0], [212.183304, 130.0], [227.3284, 41.0], [237.213104, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 216.0606 Da; putative annotation: N/A; putative formula: C5H8N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1026:scan:4281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323258", "EXTRACTSCAN": "1719", "SCANS": "1719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9506000000-651965975bb0a3fc5e5c"}, "peaks": [[53.853199, 49.0], [59.013199, 375.0], [66.673698, 53.0], [71.013397, 471.0], [71.623703, 64.0], [72.992798, 81.0], [77.007599, 52.0], [85.029297, 61.0], [86.270599, 73.0], [89.0242, 487.0], [101.0242, 155.0], [113.0243, 168.0], [119.035004, 119.0], [146.497299, 71.0], [151.061203, 164.0], [178.901001, 65.0], [179.056198, 288.0], [230.113693, 76.0], [313.114105, 999.0], [335.096588, 189.0], [338.023102, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 57.9513 Da; putative annotation: N/A; putative formula: CH-2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:7-1:scan:6561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323259", "EXTRACTSCAN": "1720", "SCANS": "1720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-33ee2efe2ab2ca1e0b16"}, "peaks": [[83.0504, 44.0], [183.012695, 32.0], [197.027893, 29.0], [298.157013, 27.0], [325.184509, 999.0], [383.143494, 251.0], [383.241913, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 180.0631 Da; putative annotation: N/A; putative formula: C7H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:5706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323260", "EXTRACTSCAN": "1721", "SCANS": "1721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-8900000000-b0b2f26f8bac2ddad163"}, "peaks": [[55.0182, 21.0], [57.033798, 63.0], [58.005199, 14.0], [59.013199, 117.0], [67.018303, 43.0], [68.997704, 12.0], [69.033997, 68.0], [71.013397, 762.0], [72.992599, 768.0], [73.028999, 219.0], [75.008202, 24.0], [83.013496, 79.0], [85.029198, 731.0], [87.008499, 56.0], [89.024101, 13.0], [95.013702, 162.0], [96.992996, 38.0], [99.008698, 153.0], [101.024399, 185.0], [103.040001, 33.0], [111.008598, 27.0], [113.024399, 999.0], [115.003601, 144.0], [129.019302, 328.0], [131.034897, 524.0], [131.259796, 10.0], [157.014099, 226.0], [175.024704, 958.0], [277.055786, 12.0], [295.066589, 19.0], [355.088593, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 296.2873 Da; putative annotation: N/A; putative formula: C23H36O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323261", "EXTRACTSCAN": "1722", "SCANS": "1722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9552000000-78239e18b79aab28fba3"}, "peaks": [[59.012798, 505.0], [59.540798, 62.0], [64.0849, 64.0], [67.128098, 60.0], [70.459, 74.0], [71.012703, 503.0], [72.646202, 63.0], [73.028397, 118.0], [85.028397, 103.0], [87.007698, 413.0], [89.0233, 408.0], [96.703796, 62.0], [101.023399, 599.0], [103.570198, 64.0], [113.023598, 217.0], [119.034103, 187.0], [143.034103, 98.0], [161.0448, 184.0], [191.070602, 113.0], [219.801498, 191.0], [240.949799, 66.0], [269.24881, 999.0], [270.252289, 168.0], [315.2323, 74.0], [323.098511, 548.0], [452.97821, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole (delta mass: 247.0847 Da; putative annotation: N/A; putative formula: C13H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_505:scan:7162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323262", "EXTRACTSCAN": "1723", "SCANS": "1723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-9cd0e099371fc891ee3e"}, "peaks": [[79.957497, 40.0], [80.0877, 34.0], [91.909798, 82.0], [93.034698, 39.0], [93.388702, 33.0], [104.050499, 229.0], [104.926903, 30.0], [117.958603, 31.0], [118.966202, 96.0], [124.744598, 31.0], [131.037796, 636.0], [132.045593, 999.0], [148.039902, 49.0], [186.490402, 35.0], [233.231506, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU044951 Gibberellic acid|(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid (delta mass: 135.9745 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE30:scan:3258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323263", "EXTRACTSCAN": "1724", "SCANS": "1724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1259100000-de729ad58e2b8a49b73d"}, "peaks": [[67.0625, 17.0], [67.139702, 15.0], [71.049797, 47.0], [83.050003, 48.0], [108.635696, 16.0], [111.302002, 16.0], [112.985703, 18.0], [113.859596, 15.0], [116.346497, 14.0], [143.086395, 198.0], [165.967194, 16.0], [214.633698, 15.0], [221.133301, 74.0], [227.106796, 17.0], [239.144104, 284.0], [253.122604, 77.0], [257.155212, 34.0], [260.950195, 15.0], [283.133606, 59.0], [290.446594, 15.0], [292.399597, 20.0], [301.144592, 42.0], [345.134003, 999.0], [367.117493, 17.0], [413.121613, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Octylparaben (delta mass: 250.1568 Da; putative annotation: N/A; putative formula: C15H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_499:scan:8156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323264", "EXTRACTSCAN": "1725", "SCANS": "1725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-3590000000-1a2a0ad33aa3fdd5e5be"}, "peaks": [[50.799198, 12.0], [50.863201, 12.0], [51.216301, 14.0], [54.216499, 14.0], [60.684101, 16.0], [62.971199, 15.0], [71.949097, 15.0], [73.851799, 15.0], [75.647598, 19.0], [91.909897, 36.0], [92.026901, 24.0], [93.034401, 175.0], [95.013702, 50.0], [108.021896, 32.0], [117.485802, 15.0], [127.018799, 17.0], [136.007004, 11.0], [136.016602, 301.0], [136.026398, 32.0], [137.024399, 268.0], [158.342499, 16.0], [246.891907, 18.0], [249.122406, 15.0], [249.130005, 16.0], [249.149597, 999.0], [252.549805, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 474.3715 Da; putative annotation: N/A; putative formula: C23H50N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096954_n:scan:2466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323265", "EXTRACTSCAN": "1726", "SCANS": "1726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-8900001000-51d543ec69499c21990a"}, "peaks": [[53.133801, 93.0], [56.349499, 86.0], [59.012402, 655.0], [61.0928, 92.0], [63.752201, 108.0], [68.370399, 94.0], [71.012497, 626.0], [89.023003, 999.0], [89.888802, 108.0], [91.628403, 92.0], [95.505898, 96.0], [97.063904, 143.0], [97.410599, 110.0], [101.023003, 346.0], [101.491402, 123.0], [113.0233, 281.0], [119.0336, 314.0], [125.095901, 809.0], [152.994095, 161.0], [161.044296, 201.0], [179.054993, 263.0], [187.097, 982.0], [202.705399, 113.0], [255.231705, 134.0], [336.677185, 119.0], [511.002899, 122.0], [520.311584, 111.0], [559.602417, 135.0], [638.646484, 139.0], [644.901184, 120.0], [653.393127, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 193.0734 Da; putative annotation: N/A; putative formula: C10H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323266", "EXTRACTSCAN": "1727", "SCANS": "1727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-8910000000-231c1c9420738e2b450c"}, "peaks": [[51.789398, 61.0], [53.860901, 60.0], [57.033199, 67.0], [59.012402, 158.0], [71.012398, 196.0], [72.991699, 85.0], [77.391899, 77.0], [84.1548, 95.0], [85.028, 827.0], [95.012398, 167.0], [111.732002, 73.0], [113.023102, 999.0], [145.145004, 83.0], [148.075699, 564.0], [192.065903, 290.0], [218.033707, 77.0], [231.655594, 73.0], [270.445404, 97.0], [343.706299, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306693 Kaempferol-3-O-glucoside-3''-rhamnoside (delta mass: 574.215 Da; putative annotation: N/A; putative formula: C33H30N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1167.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323267", "EXTRACTSCAN": "1728", "SCANS": "1728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-0090050000-a6993752342df9eb7d7c"}, "peaks": [[100.0392, 11.0], [112.983803, 13.0], [116.049301, 11.0], [125.0233, 20.0], [137.023804, 13.0], [142.065399, 27.0], [151.003098, 18.0], [161.023499, 16.0], [167.060501, 27.0], [169.075699, 33.0], [180.975601, 13.0], [185.107803, 22.0], [202.463501, 11.0], [213.053299, 12.0], [227.034302, 54.0], [228.041595, 13.0], [229.049896, 42.0], [229.097305, 21.0], [235.048492, 21.0], [255.029907, 159.0], [256.036804, 30.0], [257.045105, 53.0], [265.099609, 12.0], [284.032593, 669.0], [285.0401, 987.0], [286.043488, 109.0], [317.130615, 33.0], [331.145203, 13.0], [361.119385, 21.0], [363.095703, 26.0], [393.144714, 70.0], [573.204712, 75.0], [574.216675, 19.0], [593.151428, 999.0], [594.154297, 272.0], [660.645874, 14.0], [871.229492, 13.0], [914.88678, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00307 PI 38:3 (delta mass: 67.9885 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.554000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlNG-3_Neg_high:scan:7289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323268", "EXTRACTSCAN": "1729", "SCANS": "1729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0021000090-493c5782a3932b8e6098"}, "peaks": [[152.992905, 25.0], [152.993896, 35.0], [152.994904, 28.0], [178.286102, 24.0], [178.287399, 37.0], [178.288696, 36.0], [222.998901, 33.0], [223.000595, 33.0], [241.004196, 26.0], [241.006195, 64.0], [241.008194, 106.0], [241.010193, 129.0], [241.012299, 94.0], [241.014297, 52.0], [283.255096, 36.0], [283.25769, 85.0], [283.260193, 138.0], [283.262787, 161.0], [283.265411, 114.0], [283.267914, 61.0], [290.083313, 25.0], [290.085999, 32.0], [290.088593, 24.0], [305.2388, 55.0], [305.241699, 126.0], [305.244507, 204.0], [305.247406, 224.0], [305.250305, 153.0], [305.253113, 79.0], [419.246094, 36.0], [419.250702, 59.0], [419.255402, 68.0], [419.26001, 48.0], [419.264587, 26.0], [581.292908, 46.0], [581.300415, 76.0], [581.307922, 91.0], [581.315491, 65.0], [581.322998, 36.0], [599.312988, 24.0], [599.320801, 23.0], [887.502075, 39.0], [887.516296, 138.0], [887.530396, 429.0], [887.544617, 749.0], [887.558777, 999.0], [887.572998, 803.0], [887.587219, 475.0], [887.601379, 170.0], [887.615601, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 369.2877 Da; putative annotation: N/A; putative formula: C21H39NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F4:scan:1522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323269", "EXTRACTSCAN": "1730", "SCANS": "1730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l70-9713000000-e602746c4becc387e1dd"}, "peaks": [[59.013199, 968.0], [61.209801, 236.0], [63.485699, 203.0], [71.013298, 752.0], [71.047997, 275.0], [74.513298, 193.0], [89.024002, 999.0], [101.024002, 435.0], [104.1978, 225.0], [113.024696, 257.0], [119.035202, 570.0], [119.992699, 237.0], [121.431602, 233.0], [132.358093, 246.0], [135.987595, 245.0], [158.900604, 278.0], [174.759399, 253.0], [253.254196, 314.0], [278.992889, 245.0], [324.291412, 952.0], [368.281403, 602.0], [501.742706, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 210.0894 Da; putative annotation: N/A; putative formula: C11H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323270", "EXTRACTSCAN": "1731", "SCANS": "1731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0139010000-2b5b4e2ddd8faf6ef830"}, "peaks": [[99.060097, 21.0], [128.035095, 42.0], [143.042603, 94.0], [160.006393, 31.0], [177.032196, 23.0], [179.044693, 21.0], [197.058899, 13.0], [210.083893, 45.0], [254.077103, 123.0], [272.087799, 152.0], [288.066711, 65.0], [288.084991, 30.0], [306.077209, 999.0], [307.073212, 17.0], [307.089996, 22.0], [516.150879, 70.0], [516.171082, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 414.1157 Da; putative annotation: N/A; putative formula: C31H14N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323271", "EXTRACTSCAN": "1732", "SCANS": "1732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-bc3153203c3fbd019aac"}, "peaks": [[93.034103, 32.0], [121.029198, 23.0], [123.008698, 22.0], [137.0242, 416.0], [138.030197, 39.0], [151.040894, 11.0], [153.055206, 134.0], [166.997101, 43.0], [182.021393, 266.0], [183.032806, 16.0], [196.423294, 10.0], [197.0448, 999.0], [198.048004, 28.0], [281.067413, 13.0], [413.110809, 157.0], [431.120789, 21.0], [611.163513, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl trans-caffeate (delta mass: 446.1211 Da; putative annotation: N/A; putative formula: C17H27N4O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323272", "EXTRACTSCAN": "1733", "SCANS": "1733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-43d40f6975472ab345a1"}, "peaks": [[109.028198, 61.0], [133.028397, 41.0], [134.036194, 19.0], [135.0439, 130.0], [137.023193, 27.0], [139.038605, 10.0], [161.0233, 78.0], [175.039307, 26.0], [178.026093, 17.0], [179.033905, 154.0], [193.049896, 44.0], [207.065506, 999.0], [208.068695, 29.0], [293.081909, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 167.9992 Da; putative annotation: N/A; putative formula: C6H4N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:13779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323273", "EXTRACTSCAN": "1734", "SCANS": "1734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-2809000000-d542312123a05e796123"}, "peaks": [[50.857101, 13.0], [59.012501, 34.0], [59.6478, 16.0], [71.012604, 55.0], [89.023102, 202.0], [92.218399, 80.0], [101.023201, 101.0], [104.953003, 18.0], [113.0233, 65.0], [119.033897, 147.0], [119.887199, 17.0], [131.033707, 31.0], [138.999893, 401.0], [139.268005, 18.0], [143.033493, 59.0], [161.044006, 76.0], [179.054504, 318.0], [257.701508, 19.0], [341.105591, 999.0], [363.087402, 313.0], [366.929199, 21.0], [463.1008, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU067753 2,4,5-Trichlorophenol (delta mass: 208.9282 Da; putative annotation: N/A; putative formula: C5H-1N5O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.846000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE75:scan:5434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323274", "EXTRACTSCAN": "1735", "SCANS": "1735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-8f6cc2966a8a7e2ccdfa"}, "peaks": [[51.082298, 20.0], [51.871799, 19.0], [62.2286, 24.0], [65.519699, 23.0], [69.796501, 29.0], [72.735497, 25.0], [77.837303, 22.0], [79.552101, 27.0], [80.817497, 21.0], [86.563103, 24.0], [93.219704, 23.0], [98.942902, 22.0], [110.189499, 22.0], [122.964203, 40.0], [123.967598, 30.0], [132.961304, 23.0], [144.895096, 26.0], [158.940796, 999.0], [159.944199, 841.0], [183.578003, 24.0], [189.156906, 20.0], [194.917496, 450.0], [195.920807, 324.0], [208.711395, 23.0], [211.798004, 22.0], [239.421295, 22.0], [267.920807, 38.0], [297.019989, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 18.011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12867_NEG:scan:3717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323275", "EXTRACTSCAN": "1736", "SCANS": "1736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-530ec122ad9c3953897a"}, "peaks": [[80.964897, 20.0], [87.924896, 15.0], [120.939598, 18.0], [121.029503, 14.0], [123.946503, 14.0], [125.942299, 21.0], [136.053101, 27.0], [151.027603, 60.0], [162.032196, 20.0], [164.035599, 23.0], [166.051102, 999.0], [192.030502, 333.0], [210.041107, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 390.1521 Da; putative annotation: N/A; putative formula: C14H28N6OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:2212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323276", "EXTRACTSCAN": "1737", "SCANS": "1737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-2901000000-c80f28463e03b12e07b7"}, "peaks": [[59.012501, 142.0], [69.072502, 75.0], [71.012497, 127.0], [72.991699, 10.0], [73.028, 12.0], [85.028198, 32.0], [89.023102, 29.0], [93.033096, 12.0], [95.012802, 12.0], [95.049103, 23.0], [96.780197, 23.0], [101.023102, 54.0], [105.033096, 21.0], [108.020203, 38.0], [109.028, 14.0], [109.064201, 22.0], [113.022903, 22.0], [119.033501, 22.0], [121.027901, 26.0], [121.064499, 25.0], [122.035896, 176.0], [123.043701, 517.0], [125.0224, 11.0], [133.064499, 15.0], [137.022797, 18.0], [149.023407, 18.0], [150.030701, 60.0], [151.038696, 999.0], [151.074203, 51.0], [161.044495, 22.0], [165.054993, 17.0], [169.087296, 13.0], [209.044693, 20.0], [239.055206, 20.0], [313.129395, 89.0], [345.118103, 18.0], [357.118408, 51.0], [375.130096, 21.0], [377.144714, 111.0], [389.144897, 127.0], [407.155487, 85.0], [511.179199, 14.0], [523.17981, 13.0], [529.19342, 12.0], [541.187195, 26.0], [559.188477, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoiberin CollisionEnergy:102040 (delta mass: 445.0146 Da; putative annotation: N/A; putative formula: C17H11N5O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-4-454-4-S_IR02_rerun_195:scan:4518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323277", "EXTRACTSCAN": "1738", "SCANS": "1738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-6100900010-f6444378527f0d7e369f"}, "peaks": [[61.901699, 20.0], [66.083603, 20.0], [74.989601, 66.0], [79.956001, 38.0], [84.079102, 20.0], [89.546402, 21.0], [95.950699, 194.0], [96.958702, 337.0], [108.3237, 23.0], [126.410797, 23.0], [153.519897, 24.0], [165.908401, 25.0], [193.565399, 25.0], [195.747299, 23.0], [195.973999, 34.0], [198.281006, 22.0], [266.171112, 25.0], [269.324493, 26.0], [340.322693, 22.0], [358.027405, 64.0], [407.00119, 30.0], [422.025787, 999.0], [495.8909, 31.0], [867.044128, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 135.975 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83RM_BESC-905-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run809:scan:1092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323278", "EXTRACTSCAN": "1739", "SCANS": "1739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc0-0209300000-55caf363b7971f3423f9"}, "peaks": [[108.021896, 30.0], [109.029503, 25.0], [121.029602, 33.0], [151.003601, 28.0], [152.005798, 10.0], [152.011597, 148.0], [153.019302, 128.0], [163.039993, 14.0], [165.019608, 19.0], [173.491806, 11.0], [173.506897, 11.0], [241.072205, 22.0], [242.058594, 54.0], [242.074203, 14.0], [242.989197, 11.0], [243.065796, 17.0], [243.078003, 15.0], [283.082611, 20.0], [297.062103, 12.0], [315.072296, 999.0], [337.054199, 63.0], [383.059692, 588.0], [405.041901, 104.0], [405.119507, 185.0], [451.047791, 247.0], [451.144714, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 5'-monophosphate (delta mass: 220.0587 Da; putative annotation: N/A; putative formula: C11H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_3:scan:2080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323279", "EXTRACTSCAN": "1740", "SCANS": "1740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009010000-542e5935c3fc214fce0e"}, "peaks": [[78.959702, 72.0], [96.970299, 41.0], [158.923203, 16.0], [192.991806, 13.0], [210.999496, 25.0], [274.959991, 18.0], [322.044586, 999.0], [329.04541, 18.0], [330.047394, 16.0], [498.114594, 43.0], [498.1297, 14.0], [542.058899, 118.0], [542.102417, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323280", "EXTRACTSCAN": "1741", "SCANS": "1741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0309000000-5d135a67316ec58323ea"}, "peaks": [[97.029503, 20.0], [108.021797, 72.0], [109.029503, 56.0], [112.985703, 17.0], [141.019394, 61.0], [152.011505, 238.0], [153.019394, 134.0], [165.019394, 12.0], [202.078796, 76.0], [202.095901, 17.0], [202.100494, 11.0], [315.072205, 999.0], [315.09079, 13.0], [337.054199, 52.0], [383.059601, 360.0], [383.207703, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 460.3538 Da; putative annotation: N/A; putative formula: C33H48O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096865_n:scan:2337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323281", "EXTRACTSCAN": "1742", "SCANS": "1742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8900000000-476a789f1d8c191492dd"}, "peaks": [[59.012299, 562.0], [71.012299, 613.0], [85.028297, 176.0], [89.022903, 999.0], [101.023102, 445.0], [113.023102, 165.0], [119.033699, 416.0], [121.028397, 182.0], [171.045395, 135.0], [171.101807, 443.0], [173.0811, 180.0], [179.055298, 363.0], [194.000504, 137.0], [201.113205, 233.0], [313.239105, 153.0], [446.848114, 165.0], [607.289917, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyldihydrosphingosine (delta mass: 272.2351 Da; putative annotation: N/A; putative formula: C16H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "614.536000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098363_n:scan:3269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323282", "EXTRACTSCAN": "1743", "SCANS": "1743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3019000000-73fb67a92be5e0cd5cf7"}, "peaks": [[57.032902, 17.0], [58.028099, 20.0], [59.012402, 41.0], [84.0439, 406.0], [100.039001, 78.0], [239.237793, 119.0], [268.266602, 16.0], [294.279785, 134.0], [300.289886, 36.0], [310.274994, 177.0], [324.28949, 13.0], [342.3013, 999.0], [356.317688, 34.0], [568.531982, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(2-Hydroxy-3-methylbutanoyl)leucine (delta mass: 213.1366 Da; putative annotation: N-(2-Hydroxy-3-methylbutanoyl)leucine; putative formula: C11H19NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_25:scan:2772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323283", "EXTRACTSCAN": "1744", "SCANS": "1744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290000000-0b2bb08197a6227714c1"}, "peaks": [[71.048698, 49.0], [114.091003, 11.0], [117.054398, 71.0], [130.086105, 110.0], [186.1492, 74.0], [194.118103, 13.0], [212.128906, 15.0], [230.139603, 999.0], [343.224701, 13.0], [443.277008, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 164.0681 Da; putative annotation: Dulcitol; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:5667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323284", "EXTRACTSCAN": "1745", "SCANS": "1745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-9800000000-911bd9a1077f3430efda"}, "peaks": [[55.018101, 36.0], [57.033901, 95.0], [58.005299, 14.0], [59.013199, 144.0], [67.018204, 44.0], [68.997398, 15.0], [69.034103, 78.0], [71.013298, 879.0], [72.992599, 837.0], [73.028999, 242.0], [73.285896, 10.0], [75.008202, 24.0], [75.353104, 12.0], [83.013496, 94.0], [84.0214, 13.0], [85.029099, 768.0], [87.008301, 76.0], [89.024101, 12.0], [95.013702, 168.0], [99.008598, 122.0], [101.0243, 204.0], [103.039902, 44.0], [111.008499, 22.0], [113.024399, 999.0], [115.003601, 110.0], [129.019394, 300.0], [131.034897, 549.0], [157.014099, 215.0], [175.024597, 764.0], [183.011993, 83.0], [268.185699, 13.0], [339.092896, 200.0], [339.198914, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 264.2459 Da; putative annotation: (Z)-6-Octadecenoic acid; putative formula: C18H32O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:4268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323285", "EXTRACTSCAN": "1746", "SCANS": "1746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9772000000-c3cba4290d5ea16b12d0"}, "peaks": [[53.160999, 14.0], [59.012402, 299.0], [63.568501, 15.0], [71.012299, 286.0], [79.851997, 16.0], [83.012398, 37.0], [83.964302, 16.0], [85.027901, 34.0], [87.007301, 101.0], [89.023003, 538.0], [95.012497, 28.0], [96.684898, 19.0], [101.023003, 275.0], [112.9842, 97.0], [113.023201, 171.0], [119.033798, 198.0], [128.973495, 23.0], [129.974503, 30.0], [131.033401, 31.0], [131.118393, 18.0], [143.033707, 88.0], [161.044495, 67.0], [170.555695, 17.0], [179.055298, 191.0], [213.165802, 22.0], [248.960403, 35.0], [281.248291, 999.0], [295.263885, 82.0], [323.097992, 74.0], [323.259705, 28.0], [324.892609, 24.0], [341.109009, 250.0], [373.528992, 22.0], [510.533813, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 174.0176 Da; putative annotation: D-Saccharic acid 1,4-lactone; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:2_Col_0h:scan:907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323286", "EXTRACTSCAN": "1747", "SCANS": "1747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c0c-9701000000-ecf6a2bc499ba50b3c5d"}, "peaks": [[51.234501, 15.0], [53.5616, 15.0], [55.017899, 28.0], [57.033699, 48.0], [58.0051, 19.0], [59.012798, 999.0], [71.012802, 640.0], [72.991997, 21.0], [73.028702, 57.0], [75.007896, 28.0], [83.013, 56.0], [85.028603, 68.0], [87.007698, 58.0], [89.023399, 698.0], [93.033699, 66.0], [95.013199, 20.0], [96.959099, 25.0], [99.007797, 160.0], [101.023499, 278.0], [111.008102, 34.0], [111.044502, 31.0], [112.987, 365.0], [113.023499, 236.0], [115.002899, 43.0], [118.6166, 16.0], [119.034302, 320.0], [124.987297, 25.0], [129.018707, 51.0], [131.034103, 46.0], [139.199402, 17.0], [142.997803, 249.0], [143.034103, 88.0], [145.013504, 44.0], [149.045105, 23.0], [161.044601, 85.0], [173.009003, 53.0], [173.044907, 117.0], [175.024399, 16.0], [179.055695, 372.0], [184.721298, 15.0], [211.391006, 16.0], [216.135696, 31.0], [216.1436, 48.0], [216.403198, 16.0], [297.98111, 15.0], [303.477814, 20.0], [341.109192, 386.0], [424.313293, 16.0], [444.018707, 16.0], [481.361115, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 57.9582 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:4465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323287", "EXTRACTSCAN": "1748", "SCANS": "1748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6900000000-bba8f1f5732d13fcd5ca"}, "peaks": [[59.0126, 58.0], [59.013, 98.0], [59.013401, 120.0], [59.013802, 86.0], [59.014301, 46.0], [71.012001, 71.0], [71.012604, 176.0], [71.013199, 293.0], [71.013702, 360.0], [71.014297, 264.0], [71.0149, 144.0], [73.029404, 42.0], [79.9561, 64.0], [79.956802, 103.0], [79.957497, 115.0], [79.958199, 78.0], [85.029404, 47.0], [89.022797, 53.0], [89.023598, 100.0], [89.024399, 146.0], [89.0252, 133.0], [89.026001, 81.0], [92.9254, 49.0], [92.926201, 151.0], [92.927101, 272.0], [92.927902, 377.0], [92.928802, 318.0], [92.929604, 190.0], [92.930496, 70.0], [101.022202, 66.0], [101.023201, 133.0], [101.024101, 202.0], [101.025101, 194.0], [101.026001, 120.0], [101.027, 52.0], [124.004898, 115.0], [124.006203, 196.0], [124.007599, 252.0], [124.008904, 193.0], [124.010201, 111.0], [163.059692, 44.0], [163.061707, 52.0], [181.064606, 120.0], [181.067001, 386.0], [181.069305, 709.0], [181.071594, 999.0], [181.073898, 861.0], [181.076202, 522.0], [181.078506, 209.0], [181.080795, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 144.1152 Da; putative annotation: N/A; putative formula: C8H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_23_Top10_posneg:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323288", "EXTRACTSCAN": "1749", "SCANS": "1749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-8900000000-8384d4252a094cde1abd"}, "peaks": [[57.034199, 83.0], [59.013302, 113.0], [59.0135, 95.0], [71.013, 162.0], [71.013199, 296.0], [71.013496, 418.0], [71.013802, 362.0], [71.014099, 216.0], [72.992401, 97.0], [72.992699, 155.0], [72.992996, 169.0], [72.993301, 114.0], [75.008003, 94.0], [75.008301, 158.0], [75.008598, 197.0], [75.008904, 147.0], [75.009201, 82.0], [85.028603, 223.0], [85.028999, 442.0], [85.029297, 672.0], [85.029701, 655.0], [85.030098, 414.0], [85.030502, 188.0], [87.008499, 112.0], [87.008904, 134.0], [87.0093, 96.0], [95.0131, 103.0], [95.013496, 169.0], [95.014, 197.0], [95.014397, 140.0], [99.008301, 145.0], [99.008698, 204.0], [99.009201, 175.0], [99.009697, 106.0], [113.022499, 104.0], [113.023102, 333.0], [113.023697, 654.0], [113.0242, 987.0], [113.024803, 947.0], [113.025398, 598.0], [113.025902, 272.0], [143.104904, 81.0], [143.105698, 279.0], [143.106506, 603.0], [143.1073, 953.0], [143.108093, 999.0], [143.108902, 661.0], [143.109695, 331.0], [143.110504, 92.0], [175.024994, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 74.001 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_7_Col_FR_0h_5ul_ddms2:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323289", "EXTRACTSCAN": "1750", "SCANS": "1750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9100000000-0f01720f0f553c337b65"}, "peaks": [[52.067902, 64.0], [57.252499, 62.0], [58.348, 90.0], [58.503201, 75.0], [59.012901, 999.0], [61.306499, 62.0], [61.987499, 97.0], [66.602402, 74.0], [69.957397, 62.0], [71.013, 470.0], [72.992104, 383.0], [80.487, 69.0], [81.207901, 83.0], [81.418701, 67.0], [85.028603, 69.0], [87.007797, 178.0], [88.107697, 64.0], [89.023598, 272.0], [94.1007, 72.0], [95.0131, 89.0], [97.086197, 73.0], [101.023598, 179.0], [113.023697, 139.0], [122.034698, 80.0], [131.835999, 73.0], [179.055801, 73.0], [208.261795, 82.0], [209.687897, 89.0], [219.645706, 107.0], [219.841202, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 132.0417 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_2:scan:4658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323290", "EXTRACTSCAN": "1751", "SCANS": "1751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-f494f1e8d27a1c760cf6"}, "peaks": [[59.012699, 77.0], [71.012703, 94.0], [73.028503, 10.0], [80.964104, 80.0], [85.028297, 20.0], [89.0233, 206.0], [101.0233, 43.0], [113.023201, 19.0], [119.0336, 14.0], [124.039101, 26.0], [131.033905, 29.0], [142.049393, 15.0], [149.044601, 42.0], [151.060104, 999.0], [151.089905, 16.0], [152.0634, 35.0], [158.026794, 15.0], [168.028702, 19.0], [239.999405, 11.0], [283.102509, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 164.0477 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_19RF11832_NEG:scan:575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323291", "EXTRACTSCAN": "1752", "SCANS": "1752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-b85ae211a30344b289e4"}, "peaks": [[57.033298, 12.0], [67.887901, 32.0], [72.9916, 18.0], [85.028198, 218.0], [102.947601, 30.0], [111.0075, 999.0], [129.018204, 92.0], [146.9375, 157.0], [147.028793, 19.0], [154.997498, 229.0], [163.039597, 29.0], [173.008301, 907.0], [190.927704, 141.0], [191.020096, 13.0], [191.055801, 54.0], [337.057312, 33.0], [337.097107, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100996 Quercetin-3-O-alpha-L-rhamnopyranosyl(1-2)-beta-D-glucopyranoside-7-O-alpha-L-rhamnopyranoside|Quer-3-(Rha-Glu)-7-Rha|Quercetin-3-neohesperidoside-7-rhamnoside|Quercetin-3-O-alpha-L-rhamnopyranosyl(1- (delta mass: 506.1535 Da; putative annotation: N/A; putative formula: C21H14N16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1261.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_GG6_01_3236:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323292", "EXTRACTSCAN": "1753", "SCANS": "1753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0063302900-1bbcec6daa979a76c834"}, "peaks": [[127.042099, 13.0], [151.003494, 22.0], [165.774704, 15.0], [178.736801, 19.0], [193.061096, 16.0], [227.092194, 28.0], [233.043396, 17.0], [270.328705, 13.0], [271.026398, 83.0], [295.032501, 14.0], [297.067291, 12.0], [299.020813, 773.0], [300.028809, 270.0], [301.035492, 152.0], [301.780212, 13.0], [302.040802, 30.0], [302.582794, 11.0], [337.144897, 11.0], [343.049103, 20.0], [356.371887, 11.0], [359.578491, 18.0], [417.634399, 12.0], [431.107513, 14.0], [446.0849, 381.0], [447.084686, 74.0], [448.100494, 11.0], [499.149902, 14.0], [505.162506, 46.0], [599.68573, 11.0], [609.14447, 268.0], [610.149109, 34.0], [755.205505, 999.0], [756.200378, 204.0], [758.208191, 15.0], [760.210815, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of thymidine CollisionEnergy:102040 (delta mass: 242.0904 Da; putative annotation: N/A; putative formula: C10H14N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081290:F_4H_Campy_60stepped_1E5_Top5:scan:1858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323293", "EXTRACTSCAN": "1754", "SCANS": "1754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-d0e6c24a4abe8b7ae8ab"}, "peaks": [[55.144299, 12.0], [56.2285, 10.0], [56.228699, 13.0], [56.228901, 10.0], [56.784199, 11.0], [56.784401, 14.0], [56.784599, 13.0], [57.278198, 13.0], [57.2784, 11.0], [58.783199, 13.0], [58.783401, 14.0], [58.7836, 11.0], [60.400101, 12.0], [114.611397, 12.0], [114.612, 15.0], [114.612602, 13.0], [125.034401, 15.0], [125.035004, 25.0], [125.035698, 29.0], [125.036301, 26.0], [125.037003, 16.0], [151.049103, 16.0], [151.050003, 30.0], [151.050903, 62.0], [151.051804, 58.0], [151.052704, 28.0], [151.053497, 13.0], [151.514099, 15.0], [151.514999, 18.0], [151.5159, 16.0], [151.5168, 11.0], [225.890106, 17.0], [225.891693, 21.0], [225.893295, 19.0], [225.894897, 13.0], [241.073807, 18.0], [241.075607, 31.0], [241.077393, 102.0], [241.079193, 343.0], [241.080902, 669.0], [241.082703, 999.0], [241.084503, 936.0], [241.086304, 586.0], [241.087997, 262.0], [241.089798, 66.0], [241.091599, 19.0], [309.047302, 14.0], [309.049805, 18.0], [309.052399, 17.0], [309.054993, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 356.1103 Da; putative annotation: N/A; putative formula: C16H20O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:QC4:scan:5576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323294", "EXTRACTSCAN": "1755", "SCANS": "1755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-06d12c7594002ed4e47a"}, "peaks": [[72.991501, 21.0], [85.027802, 171.0], [101.022903, 13.0], [111.007202, 999.0], [129.017807, 78.0], [154.997299, 187.0], [173.007904, 306.0], [193.049805, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 79.9948 Da; putative annotation: N/A; putative formula: C3HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323295", "EXTRACTSCAN": "1756", "SCANS": "1756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9322000000-496df29207bbd22f7bad"}, "peaks": [[78.959099, 318.0], [96.969704, 999.0], [138.9814, 68.0], [143.035004, 17.0], [150.980896, 73.0], [158.925903, 184.0], [162.981293, 13.0], [168.990295, 46.0], [176.936401, 145.0], [180.992294, 15.0], [204.994095, 18.0], [223.003296, 53.0], [241.013702, 261.0], [320.981201, 17.0], [338.991211, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 80.0529 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD2-0803-NEG:scan:832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323296", "EXTRACTSCAN": "1757", "SCANS": "1757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9333000000-6ca3dbf61f8aef6c4a02"}, "peaks": [[78.959099, 318.0], [96.9701, 999.0], [134.988403, 10.0], [138.980698, 78.0], [150.985107, 77.0], [158.927094, 201.0], [168.997696, 58.0], [176.936493, 112.0], [180.995605, 18.0], [194.947693, 12.0], [204.991394, 19.0], [230.950195, 20.0], [241.013702, 329.0], [259.029297, 78.0], [320.977295, 16.0], [320.990295, 61.0], [338.971313, 32.0], [338.995605, 323.0], [339.077698, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 36:1 (delta mass: 67.9954 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.561000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_69.11:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323297", "EXTRACTSCAN": "1758", "SCANS": "1758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0010000090-acdbf60314d2b56559c0"}, "peaks": [[241.013, 26.0], [281.248688, 43.0], [283.264587, 43.0], [419.257812, 33.0], [581.310486, 34.0], [863.560974, 999.0], [931.546875, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hispidulin 7-glucuronide (delta mass: 476.0948 Da; putative annotation: N/A; putative formula: C20H16N10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58LM_BESC-833-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run163:scan:3189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323298", "EXTRACTSCAN": "1759", "SCANS": "1759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1260900000-ab0ca495ae5c4a184e72"}, "peaks": [[71.013397, 17.0], [75.008202, 12.0], [85.029198, 58.0], [95.013802, 24.0], [99.008797, 23.0], [103.003799, 13.0], [113.024399, 148.0], [175.024796, 70.0], [284.032715, 117.0], [299.056, 563.0], [475.088196, 999.0], [951.177429, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 168.0178 Da; putative annotation: N/A; putative formula: C7H8N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_07:scan:4326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323299", "EXTRACTSCAN": "1760", "SCANS": "1760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9701000000-15aef25d681760c5166d"}, "peaks": [[59.012402, 765.0], [71.012199, 910.0], [85.028297, 151.0], [85.755798, 126.0], [87.007401, 575.0], [89.023003, 999.0], [101.022797, 448.0], [113.023102, 292.0], [125.023102, 168.0], [129.018402, 170.0], [143.0336, 563.0], [147.028702, 202.0], [149.044006, 197.0], [161.044495, 289.0], [167.503098, 138.0], [186.123993, 164.0], [198.630905, 503.0], [233.067505, 137.0], [311.098206, 226.0], [347.162689, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 153.0432 Da; putative annotation: N/A; putative formula: C7H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323300", "EXTRACTSCAN": "1761", "SCANS": "1761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-7911000000-55e537e07b51d0d15c1d"}, "peaks": [[59.013, 562.0], [71.012802, 366.0], [87.007797, 121.0], [89.023499, 999.0], [101.0233, 270.0], [110.719398, 124.0], [113.023003, 147.0], [113.362701, 113.0], [119.033798, 382.0], [128.0345, 285.0], [140.0345, 259.0], [149.0439, 181.0], [150.399704, 116.0], [155.281998, 124.0], [170.081207, 146.0], [179.055298, 388.0], [226.120193, 201.0], [261.652191, 118.0], [317.7323, 122.0], [332.137512, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 420.1209 Da; putative annotation: N/A; putative formula: C24H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323301", "EXTRACTSCAN": "1762", "SCANS": "1762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imr-8960000000-181e962aba976b8bb671"}, "peaks": [[56.4035, 15.0], [57.033699, 101.0], [58.083801, 14.0], [59.013, 123.0], [68.079903, 14.0], [70.638199, 15.0], [71.013199, 76.0], [74.024101, 121.0], [75.008102, 83.0], [76.425598, 16.0], [85.028999, 907.0], [86.032402, 23.0], [87.008202, 15.0], [95.013496, 114.0], [96.959801, 18.0], [99.008499, 92.0], [103.003403, 86.0], [111.008698, 74.0], [113.0243, 999.0], [114.027901, 21.0], [127.076302, 18.0], [129.019394, 277.0], [134.714401, 16.0], [147.030106, 75.0], [164.047897, 19.0], [173.009293, 36.0], [175.024506, 240.0], [191.019897, 39.0], [197.044907, 28.0], [212.002808, 32.0], [223.060699, 124.0], [231.077499, 130.0], [236.096802, 28.0], [253.050598, 921.0], [254.054199, 19.0], [283.061188, 85.0], [292.121613, 29.0], [293.106293, 30.0], [380.173187, 20.0], [429.082886, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spirodionic acid (delta mass: 921.0005 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1184.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8268:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323302", "EXTRACTSCAN": "1763", "SCANS": "1763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290000000-033e80de7e7cda4ae9ef"}, "peaks": [[149.097397, 15.0], [163.111694, 50.0], [189.092606, 22.0], [190.099197, 171.0], [191.105392, 18.0], [191.145706, 55.0], [201.128601, 23.0], [204.116302, 11.0], [219.140594, 262.0], [220.138306, 13.0], [245.119095, 15.0], [263.129089, 999.0], [264.136597, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 59.9557 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_CordSerum:scan:705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323303", "EXTRACTSCAN": "1764", "SCANS": "1764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-3cf354cb8158785a4729"}, "peaks": [[52.9422, 10.0], [69.197098, 12.0], [75.008499, 52.0], [75.181099, 11.0], [77.179001, 12.0], [80.916801, 25.0], [87.0084, 16.0], [99.008499, 25.0], [99.412697, 13.0], [119.707397, 13.0], [124.007103, 22.0], [126.003304, 54.0], [129.019501, 99.0], [135.029694, 120.0], [155.671295, 15.0], [158.965103, 14.0], [177.040604, 21.0], [193.044601, 15.0], [195.050903, 999.0], [197.055695, 45.0], [208.849701, 34.0], [254.856506, 39.0], [255.007507, 43.0], [255.044601, 21.0], [255.068604, 27.0], [255.233093, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 221.8679 Da; putative annotation: N/A; putative formula: H-1O8PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.924000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323304", "EXTRACTSCAN": "1765", "SCANS": "1765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9504000000-d9a8282699bc0c357499"}, "peaks": [[58.005901, 47.0], [59.013901, 949.0], [61.1628, 24.0], [71.013901, 528.0], [72.993202, 62.0], [75.9944, 25.0], [78.919502, 24.0], [85.029602, 83.0], [86.645897, 26.0], [87.008904, 37.0], [87.9104, 28.0], [89.024597, 481.0], [95.014099, 29.0], [101.024597, 177.0], [113.024399, 138.0], [119.035004, 237.0], [131.034698, 45.0], [143.035004, 104.0], [149.045197, 34.0], [161.045593, 146.0], [179.050705, 434.0], [227.694107, 25.0], [341.062408, 999.0], [354.928314, 26.0], [390.056305, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 222.1666 Da; putative annotation: N/A; putative formula: C13H23N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323305", "EXTRACTSCAN": "1766", "SCANS": "1766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9404000000-1ca6d7107ce4ef435629"}, "peaks": [[56.368401, 25.0], [58.005798, 40.0], [58.351601, 23.0], [59.013901, 999.0], [71.013901, 636.0], [72.993103, 59.0], [85.029602, 86.0], [89.024597, 509.0], [95.014099, 42.0], [100.976601, 28.0], [101.024597, 193.0], [113.024399, 144.0], [119.035103, 221.0], [130.153702, 26.0], [131.035294, 34.0], [143.034698, 88.0], [149.046906, 27.0], [161.046097, 122.0], [179.050705, 430.0], [223.266403, 24.0], [231.735504, 26.0], [304.818207, 197.0], [332.346497, 26.0], [341.015411, 41.0], [341.062592, 803.0], [390.686493, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T2-3-E250_IR002__278:scan:5343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323306", "EXTRACTSCAN": "1767", "SCANS": "1767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-e7d5fcd2dbb424fdfb0a"}, "peaks": [[70.028198, 25.0], [73.027702, 19.0], [95.023499, 67.0], [98.023102, 21.0], [101.022903, 100.0], [111.018402, 18.0], [113.034103, 367.0], [114.018204, 155.0], [131.0448, 999.0], [173.055603, 33.0], [185.056, 10.0], [203.066498, 90.0], [221.154602, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 60.01 Da; putative annotation: N/A; putative formula: C4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:2243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323307", "EXTRACTSCAN": "1768", "SCANS": "1768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3690000000-760b0ad61739b3e207e5"}, "peaks": [[58.002102, 84.0], [59.011501, 335.0], [61.986801, 84.0], [71.012604, 167.0], [74.986801, 84.0], [85.022102, 84.0], [89.023102, 251.0], [91.019302, 84.0], [95.0149, 84.0], [97.026901, 84.0], [100.9842, 84.0], [109.0215, 167.0], [111.078201, 84.0], [112.029701, 84.0], [120.055496, 251.0], [121.063103, 84.0], [139.072906, 84.0], [146.037796, 167.0], [149.052505, 84.0], [150.035599, 84.0], [155.030899, 84.0], [157.072693, 84.0], [167.094894, 84.0], [169.079102, 167.0], [171.1008, 84.0], [180.061295, 84.0], [181.005493, 84.0], [183.100906, 84.0], [191.052795, 84.0], [194.987106, 84.0], [196.052307, 251.0], [197.057098, 84.0], [203.030197, 84.0], [211.045898, 167.0], [212.043396, 84.0], [213.020706, 84.0], [215.0336, 84.0], [223.137802, 84.0], [227.104202, 167.0], [239.071701, 419.0], [253.085205, 335.0], [253.237305, 84.0], [254.307404, 84.0], [255.094696, 999.0], [263.166595, 84.0], [269.0401, 84.0], [281.085297, 251.0], [283.001801, 84.0], [287.187805, 84.0], [299.088409, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucralose (delta mass: 442.0199 Da; putative annotation: N/A; putative formula: C10H21O13P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2026_neg:scan:4168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323308", "EXTRACTSCAN": "1769", "SCANS": "1769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-1209000000-5ffa47cacc3ed7aea5be"}, "peaks": [[60.7356, 15.0], [61.357101, 15.0], [66.1455, 15.0], [72.444298, 15.0], [77.626701, 18.0], [78.466103, 13.0], [80.170601, 17.0], [83.9496, 16.0], [83.984802, 18.0], [87.008499, 54.0], [87.503998, 16.0], [87.721298, 15.0], [91.2854, 15.0], [91.889397, 16.0], [92.285004, 20.0], [101.0242, 69.0], [104.7015, 16.0], [117.1203, 17.0], [125.637001, 13.0], [143.034897, 123.0], [151.272797, 15.0], [161.044998, 38.0], [179.863907, 14.0], [183.498505, 15.0], [184.229004, 15.0], [192.653397, 19.0], [193.963104, 16.0], [197.021805, 37.0], [245.792007, 17.0], [263.531891, 15.0], [301.53891, 98.0], [324.925293, 15.0], [359.010498, 13.0], [359.030487, 543.0], [395.007111, 999.0], [395.168091, 17.0], [407.539398, 16.0], [439.159393, 23.0], [451.567596, 15.0], [495.442108, 15.0], [716.166992, 18.0], [729.161377, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 84.0143 Da; putative annotation: N/A; putative formula: C3H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323309", "EXTRACTSCAN": "1770", "SCANS": "1770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9700000000-364a2d4c0a68b4a388ca"}, "peaks": [[51.883999, 60.0], [57.492199, 71.0], [59.012501, 999.0], [64.9021, 72.0], [67.794098, 82.0], [68.270203, 68.0], [71.012398, 619.0], [85.027496, 87.0], [89.023003, 907.0], [101.022697, 351.0], [102.242798, 80.0], [110.0233, 178.0], [112.655403, 74.0], [113.023102, 174.0], [113.034203, 197.0], [121.660202, 83.0], [148.042496, 869.0], [153.296402, 78.0], [159.058594, 423.0], [173.073807, 95.0], [201.069504, 93.0], [228.033401, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2`-Deoxyinosine (delta mass: 355.1875 Da; putative annotation: N/A; putative formula: C13H30N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "606.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_12:scan:2989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323310", "EXTRACTSCAN": "1771", "SCANS": "1771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-49ffea6d30854f908e05"}, "peaks": [[112.984596, 18.0], [135.030106, 233.0], [161.0457, 16.0], [251.077896, 999.0], [252.080902, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 129.0574 Da; putative annotation: N/A; putative formula: C9H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_37_Col_FR_3h_5ul_ddms2:scan:3635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323311", "EXTRACTSCAN": "1772", "SCANS": "1772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-2931000000-f726e3b0b6d187ecf0dd"}, "peaks": [[52.656799, 31.0], [54.769901, 32.0], [55.837799, 34.0], [58.028702, 110.0], [59.012798, 77.0], [62.922298, 31.0], [63.2122, 33.0], [71.149803, 38.0], [74.023598, 295.0], [86.023697, 104.0], [87.055199, 34.0], [90.000603, 45.0], [99.055099, 170.0], [101.662201, 34.0], [109.039497, 56.0], [113.204002, 34.0], [126.8843, 33.0], [127.050201, 48.0], [128.034195, 709.0], [135.055298, 42.0], [137.070694, 40.0], [141.066101, 81.0], [143.045197, 999.0], [145.060806, 51.0], [146.044907, 91.0], [146.960205, 40.0], [153.065796, 52.0], [156.438095, 32.0], [158.524002, 32.0], [159.280899, 33.0], [160.006302, 285.0], [166.097397, 44.0], [167.045395, 82.0], [174.955002, 36.0], [177.032898, 103.0], [179.045197, 172.0], [182.300797, 35.0], [193.406403, 34.0], [201.123199, 31.0], [210.087601, 199.0], [211.925095, 33.0], [254.077393, 414.0], [256.227905, 38.0], [272.088501, 380.0], [288.065613, 79.0], [306.075806, 376.0], [313.596313, 36.0], [328.585907, 54.0], [362.759308, 35.0], [401.714996, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 325.1091 Da; putative annotation: N/A; putative formula: C16H16N5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323312", "EXTRACTSCAN": "1773", "SCANS": "1773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9520000000-17bbb76cd4caa7f3bf92"}, "peaks": [[50.805801, 79.0], [51.8265, 86.0], [52.796398, 78.0], [59.013699, 802.0], [71.014, 503.0], [71.281502, 90.0], [77.0364, 79.0], [79.576401, 84.0], [83.0112, 78.0], [86.173698, 75.0], [87.008904, 222.0], [89.024597, 999.0], [90.027901, 175.0], [101.024597, 420.0], [110.089401, 85.0], [113.024803, 143.0], [114.028, 107.0], [119.034798, 220.0], [125.689102, 74.0], [139.395493, 78.0], [168.048706, 84.0], [179.056305, 410.0], [180.060303, 176.0], [189.960495, 81.0], [194.658905, 90.0], [214.887802, 88.0], [221.066895, 174.0], [221.2052, 121.0], [222.070297, 207.0], [248.633499, 90.0], [287.267487, 92.0], [304.127411, 107.0], [324.361298, 82.0], [360.570709, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-aspartic acid (delta mass: 193.9931 Da; putative annotation: N/A; putative formula: C3H6N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:1820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323313", "EXTRACTSCAN": "1774", "SCANS": "1774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-b8140aa75533d34b58a8"}, "peaks": [[58.030102, 22.0], [59.0163, 22.0], [78.959396, 38.0], [88.040703, 77.0], [112.042801, 15.0], [114.019897, 102.0], [115.006203, 46.0], [130.054596, 93.0], [140.015396, 59.0], [156.029999, 102.0], [171.007401, 37.0], [174.043106, 999.0], [196.031998, 50.0], [368.024811, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 175.0445 Da; putative annotation: N/A; putative formula: C4H10N5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323314", "EXTRACTSCAN": "1775", "SCANS": "1775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3390000000-1093a6f254ea21701c0e"}, "peaks": [[78.961197, 43.0], [96.968803, 310.0], [114.019997, 16.0], [138.979401, 53.0], [168.991196, 75.0], [174.041199, 182.0], [198.994797, 25.0], [199.004807, 35.0], [222.996002, 19.0], [241.007797, 17.0], [259.023102, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5'-monophosphate (delta mass: 200.009 Da; putative annotation: N/A; putative formula: C4H9O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:3629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323315", "EXTRACTSCAN": "1776", "SCANS": "1776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-14babd9a9266ed0ccb4c"}, "peaks": [[78.959297, 18.0], [96.969398, 31.0], [211.001297, 19.0], [347.041199, 999.0], [547.22583, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 170.0238 Da; putative annotation: N/A; putative formula: H8N6OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD2-0803-NEG:scan:1961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323316", "EXTRACTSCAN": "1777", "SCANS": "1777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3190000000-bf20db888f74d60f2dec"}, "peaks": [[78.958603, 24.0], [96.9701, 392.0], [138.982605, 21.0], [168.994904, 131.0], [199.003906, 25.0], [259.0271, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-tryptophan CollisionEnergy:102040 (delta mass: 226.0873 Da; putative annotation: N/A; putative formula: C10H15N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_H:scan:2242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323317", "EXTRACTSCAN": "1778", "SCANS": "1778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2190000000-f5117647092a08edb1d9"}, "peaks": [[58.028301, 43.0], [70.028297, 104.0], [72.043999, 23.0], [74.0233, 374.0], [98.023399, 58.0], [116.033997, 278.0], [116.048897, 66.0], [117.037804, 19.0], [119.015602, 26.0], [201.102798, 68.0], [202.106201, 25.0], [203.082001, 665.0], [204.085495, 127.0], [245.093201, 999.0], [246.096497, 295.0], [455.282288, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-tryptophan (delta mass: 239.0828 Da; putative annotation: N/A; putative formula: C8H17NO5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_H:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323318", "EXTRACTSCAN": "1779", "SCANS": "1779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2190000000-ffc941819e62f15eb827"}, "peaks": [[58.028301, 15.0], [59.012299, 25.0], [70.028297, 57.0], [71.043999, 19.0], [72.0439, 14.0], [74.0233, 205.0], [96.731796, 16.0], [98.0233, 32.0], [116.033997, 161.0], [116.049004, 33.0], [119.015404, 25.0], [201.102707, 51.0], [203.082001, 439.0], [204.085297, 19.0], [245.093094, 999.0], [246.096497, 64.0], [389.270813, 22.0], [407.279297, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_B:scan:1260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323319", "EXTRACTSCAN": "1780", "SCANS": "1780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-7920000000-5e12ff64f36a585074ad"}, "peaks": [[59.012402, 549.0], [71.012299, 481.0], [73.027901, 58.0], [83.012398, 11.0], [85.028, 16.0], [87.007301, 235.0], [89.023003, 999.0], [90.0261, 10.0], [95.012398, 11.0], [97.028297, 15.0], [101.023003, 546.0], [113.023102, 335.0], [115.038696, 13.0], [116.9272, 228.0], [119.015602, 13.0], [119.0336, 267.0], [125.023201, 36.0], [131.0336, 90.0], [141.017899, 29.0], [143.033798, 158.0], [149.044601, 47.0], [161.044601, 224.0], [179.055298, 847.0], [180.058899, 31.0], [194.905899, 16.0], [221.066299, 683.0], [222.069595, 36.0], [263.07901, 12.0], [281.087494, 13.0], [323.098114, 35.0], [341.109711, 12.0], [383.119904, 13.0], [503.162292, 132.0], [504.166809, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of avicularin (delta mass: 434.0855 Da; putative annotation: N/A; putative formula: C23H19N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323320", "EXTRACTSCAN": "1781", "SCANS": "1781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0109700000-877c9c12fa71f1290fa4"}, "peaks": [[151.003403, 28.0], [155.518005, 10.0], [158.309494, 10.0], [159.078094, 11.0], [172.494003, 10.0], [173.544601, 205.0], [178.998398, 21.0], [219.633896, 15.0], [255.029007, 38.0], [271.025787, 34.0], [284.032806, 37.0], [299.996185, 10.0], [300.027191, 661.0], [300.084503, 17.0], [301.002991, 11.0], [301.034698, 701.0], [302.039307, 34.0], [388.760986, 15.0], [433.007812, 28.0], [433.077087, 999.0], [434.082214, 73.0], [447.093597, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 158.1312 Da; putative annotation: N/A; putative formula: C9H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323321", "EXTRACTSCAN": "1782", "SCANS": "1782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-8900000000-e6f7a25510ab419ecc14"}, "peaks": [[57.033901, 116.0], [57.034302, 96.0], [59.013302, 100.0], [71.012299, 202.0], [71.012901, 358.0], [71.013496, 486.0], [71.014, 400.0], [71.014603, 235.0], [72.991997, 115.0], [72.992599, 176.0], [72.993202, 171.0], [72.993797, 108.0], [75.007599, 142.0], [75.008202, 223.0], [75.008797, 225.0], [75.009399, 145.0], [85.027702, 241.0], [85.028397, 461.0], [85.029198, 675.0], [85.0299, 613.0], [85.030701, 378.0], [85.031403, 161.0], [87.008301, 123.0], [87.009003, 127.0], [95.013, 156.0], [95.013802, 207.0], [95.014702, 165.0], [95.015602, 95.0], [99.007202, 131.0], [99.008102, 218.0], [99.009003, 251.0], [99.010002, 174.0], [113.020599, 94.0], [113.021698, 328.0], [113.022797, 657.0], [113.024002, 995.0], [113.025101, 951.0], [113.026299, 598.0], [113.027397, 269.0], [157.118301, 242.0], [157.120193, 566.0], [157.121994, 916.0], [157.123901, 999.0], [157.125793, 677.0], [157.127594, 349.0], [157.129501, 102.0], [253.045502, 139.0], [253.049301, 197.0], [253.053101, 167.0], [253.057007, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 184.1152 Da; putative annotation: N/A; putative formula: C8H16N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:1607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323322", "EXTRACTSCAN": "1783", "SCANS": "1783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9600000000-7f1d85474bb0f89bccff"}, "peaks": [[57.0336, 120.0], [57.034, 152.0], [57.034401, 109.0], [59.013401, 99.0], [71.012398, 269.0], [71.013, 459.0], [71.013603, 588.0], [71.014099, 449.0], [71.014702, 259.0], [72.992104, 172.0], [72.992699, 238.0], [72.993301, 200.0], [72.993896, 117.0], [75.007103, 126.0], [75.007698, 240.0], [75.0084, 354.0], [75.009003, 325.0], [75.009598, 199.0], [85.027802, 297.0], [85.028503, 556.0], [85.029198, 789.0], [85.029999, 678.0], [85.030701, 407.0], [85.031502, 156.0], [87.007599, 104.0], [87.0084, 165.0], [87.009201, 166.0], [87.009903, 105.0], [95.013, 129.0], [95.013901, 157.0], [95.014801, 116.0], [99.008102, 146.0], [99.009102, 156.0], [99.010002, 102.0], [113.020699, 103.0], [113.021797, 348.0], [113.023003, 675.0], [113.024101, 999.0], [113.025299, 922.0], [113.026398, 571.0], [113.027496, 248.0], [175.022095, 100.0], [175.024307, 141.0], [175.026505, 123.0], [183.097794, 241.0], [183.100098, 439.0], [183.102493, 607.0], [183.104797, 508.0], [183.107193, 303.0], [183.109497, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of licochalcone B (delta mass: 286.079 Da; putative annotation: N/A; putative formula: C15H16N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_GA7_01_3201:scan:254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323323", "EXTRACTSCAN": "1784", "SCANS": "1784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-d59e07135e52f28e417b"}, "peaks": [[84.0, 15.0], [149.020004, 13.0], [150.031998, 181.0], [177.018707, 11.0], [191.031403, 12.0], [253.051193, 18.0], [270.054291, 314.0], [285.076508, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 612.2351 Da; putative annotation: N/A; putative formula: C28H40N2O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3212:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323324", "EXTRACTSCAN": "1785", "SCANS": "1785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0119100000-0e1475c81c1aa09ab594"}, "peaks": [[83.050797, 28.0], [93.034103, 11.0], [121.028702, 102.0], [189.0914, 96.0], [205.087601, 182.0], [309.112915, 36.0], [311.129791, 999.0], [312.133087, 94.0], [461.181885, 120.0], [462.185394, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 212.9942 Da; putative annotation: N/A; putative formula: C4H7NO7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_F:scan:125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323325", "EXTRACTSCAN": "1786", "SCANS": "1786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2900000000-b7f0d9a6c47901d7a4aa"}, "peaks": [[57.033798, 15.0], [78.958504, 111.0], [85.029099, 76.0], [87.0084, 130.0], [89.024101, 17.0], [92.927597, 13.0], [94.924896, 15.0], [96.9599, 50.0], [96.9692, 36.0], [111.008797, 764.0], [129.019302, 44.0], [130.998398, 11.0], [134.047302, 21.0], [146.983398, 30.0], [173.009094, 51.0], [191.019897, 999.0], [346.055603, 104.0], [347.057495, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 73.9326 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.979000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_25RM_BESC-307-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run865:scan:186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323326", "EXTRACTSCAN": "1787", "SCANS": "1787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-349b683474859932988c"}, "peaks": [[70.029701, 35.0], [71.025002, 12.0], [72.009003, 16.0], [95.025101, 31.0], [111.019997, 10.0], [113.035698, 189.0], [114.019699, 157.0], [131.046204, 999.0], [131.052307, 25.0], [131.055099, 24.0], [131.057907, 10.0], [145.061798, 11.0], [202.078796, 42.0], [202.095795, 11.0], [204.978806, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 236.0644 Da; putative annotation: N/A; putative formula: C7H12N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323327", "EXTRACTSCAN": "1788", "SCANS": "1788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9432000000-c273460816e61fa908f8"}, "peaks": [[54.941101, 11.0], [57.564701, 11.0], [58.730598, 13.0], [58.794399, 11.0], [59.0135, 26.0], [72.992897, 42.0], [86.191902, 14.0], [87.008698, 999.0], [91.161499, 12.0], [92.061996, 24.0], [97.917503, 15.0], [98.060898, 28.0], [100.040001, 18.0], [101.024399, 18.0], [101.035599, 41.0], [103.003799, 29.0], [113.023903, 22.0], [113.035797, 22.0], [119.034798, 87.0], [130.051407, 34.0], [148.852097, 14.0], [170.045807, 238.0], [192.050995, 18.0], [220.082794, 32.0], [224.324799, 14.0], [235.0569, 340.0], [290.090607, 19.0], [308.099396, 330.0], [309.096985, 13.0], [399.370789, 15.0], [445.053497, 15.0], [484.665802, 14.0], [512.192688, 16.0], [518.160522, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 232.0192 Da; putative annotation: N/A; putative formula: C4H4N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323328", "EXTRACTSCAN": "1789", "SCANS": "1789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2390000000-296be146682dd5fd34a2"}, "peaks": [[57.033501, 18.0], [59.012798, 17.0], [85.028503, 293.0], [129.018402, 24.0], [133.013306, 39.0], [141.016006, 77.0], [147.0289, 20.0], [191.018997, 310.0], [194.990494, 14.0], [209.029602, 999.0], [213.0009, 15.0], [231.011597, 214.0], [387.004791, 25.0], [405.015686, 21.0], [423.034088, 12.0], [441.047791, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 (delta mass: 358.1295 Da; putative annotation: N/A; putative formula: C15H23N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:3024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323329", "EXTRACTSCAN": "1790", "SCANS": "1790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0309000000-601829394a478390d41c"}, "peaks": [[83.0121, 32.0], [140.033798, 167.0], [151.038803, 15.0], [154.064804, 93.0], [180.065506, 116.0], [335.140198, 999.0], [693.269775, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 191.0581 Da; putative annotation: N/A; putative formula: C10H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS20:N239_5-Hydroxyindoleacetic_acid_neg:scan:12", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323330", "EXTRACTSCAN": "1791", "SCANS": "1791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-ea79890f2e48d833a298"}, "peaks": [[144.045593, 117.0], [146.061096, 232.0], [190.033905, 24.0], [190.050903, 999.0], [381.108795, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 82.0014 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:6262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323331", "EXTRACTSCAN": "1792", "SCANS": "1792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1920000000-915a18eae506bda951fc"}, "peaks": [[59.012402, 14.0], [74.023201, 350.0], [96.968002, 15.0], [128.048904, 10.0], [130.0858, 41.0], [143.117203, 26.0], [144.043701, 158.0], [146.059296, 456.0], [147.062607, 12.0], [172.038101, 23.0], [190.049103, 999.0], [191.052505, 30.0], [193.048798, 17.0], [212.031204, 127.0], [229.117706, 65.0], [246.060501, 10.0], [271.9888, 19.0], [272.038696, 32.0], [272.148712, 215.0], [272.228088, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 198.0797 Da; putative annotation: N/A; putative formula: C5H10N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060146:scan:566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323332", "EXTRACTSCAN": "1793", "SCANS": "1793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-45a314a538d1e8ee5546"}, "peaks": [[99.666199, 12.0], [101.300598, 16.0], [112.133598, 15.0], [112.815002, 14.0], [113.024399, 50.0], [113.5672, 13.0], [118.127098, 13.0], [119.227997, 12.0], [120.153603, 13.0], [131.034805, 48.0], [131.162094, 14.0], [131.4496, 36.0], [131.4561, 16.0], [131.461807, 23.0], [131.465698, 19.0], [131.470596, 38.0], [131.476501, 30.0], [131.481903, 54.0], [131.488602, 39.0], [131.495407, 33.0], [131.507401, 17.0], [131.540207, 20.0], [131.636902, 14.0], [131.677795, 15.0], [133.417999, 14.0], [143.618698, 14.0], [165.665894, 14.0], [165.676697, 12.0], [170.879196, 17.0], [171.438293, 12.0], [172.142899, 15.0], [172.309906, 13.0], [175.024506, 47.0], [193.035004, 999.0], [194.037903, 37.0], [199.921204, 14.0], [202.426498, 15.0], [214.084595, 15.0], [214.107803, 42.0], [215.091797, 43.0], [246.991104, 21.0], [258.774994, 15.0], [261.726196, 13.0], [264.760803, 12.0], [278.844299, 13.0], [289.790985, 16.0], [333.597809, 14.0], [342.059814, 13.0], [373.106689, 21.0], [381.674988, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 172.0381 Da; putative annotation: N/A; putative formula: C8H12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S43_neg_2:scan:830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323333", "EXTRACTSCAN": "1794", "SCANS": "1794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zni-8923000000-6c2803b551873c1e1931"}, "peaks": [[52.567299, 74.0], [59.012901, 999.0], [71.0131, 261.0], [72.462997, 68.0], [73.028702, 121.0], [74.416801, 68.0], [79.957001, 83.0], [80.964104, 91.0], [83.0131, 126.0], [87.008003, 284.0], [89.023697, 282.0], [99.008202, 89.0], [100.039398, 587.0], [101.023697, 516.0], [101.0429, 105.0], [113.0233, 237.0], [116.928101, 122.0], [119.034302, 485.0], [120.037201, 115.0], [125.023804, 81.0], [137.060394, 76.0], [149.093002, 86.0], [150.404602, 96.0], [161.046204, 76.0], [200.128799, 136.0], [201.131393, 157.0], [220.340607, 297.0], [297.487213, 83.0], [323.100311, 126.0], [341.110504, 242.0], [383.118988, 598.0], [384.124207, 99.0], [447.722992, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,9-Dihydroxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:2321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323334", "EXTRACTSCAN": "1795", "SCANS": "1795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-0090000000-210800eefe4bf8028012"}, "peaks": [[91.865303, 13.0], [119.925903, 10.0], [123.044098, 18.0], [137.059494, 14.0], [196.087906, 14.0], [211.112106, 55.0], [227.107498, 37.0], [237.091995, 68.0], [239.071503, 21.0], [240.078995, 160.0], [243.066299, 72.0], [254.095398, 10.0], [255.1026, 512.0], [299.092407, 999.0], [321.073914, 25.0], [367.208588, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 190.0123 Da; putative annotation: N/A; putative formula: C7H10O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323335", "EXTRACTSCAN": "1796", "SCANS": "1796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-c82a7b55b29ef4f911ec"}, "peaks": [[59.012402, 99.0], [61.987, 34.0], [71.012497, 128.0], [72.991798, 23.0], [73.028099, 56.0], [75.007401, 43.0], [78.957603, 64.0], [85.028099, 25.0], [89.023003, 141.0], [92.926498, 11.0], [96.9589, 17.0], [96.968498, 11.0], [101.023102, 128.0], [113.023201, 30.0], [119.034103, 16.0], [131.033707, 13.0], [135.028793, 53.0], [140.916901, 11.0], [163.060196, 15.0], [166.941299, 14.0], [178.960297, 12.0], [181.070999, 999.0], [182.074402, 65.0], [242.246201, 11.0], [273.867401, 15.0], [280.893188, 13.0], [292.871613, 20.0], [312.834808, 10.0], [314.868896, 12.0], [323.872192, 19.0], [352.876801, 11.0], [369.860809, 17.0], [370.854187, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 574.1902 Da; putative annotation: N/A; putative formula: C24H34N10O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8218:scan:491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323336", "EXTRACTSCAN": "1797", "SCANS": "1797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0971000100-17bbe116f85e3b573ab7"}, "peaks": [[83.017998, 47.0], [104.046402, 24.0], [108.021103, 15.0], [130.075104, 20.0], [145.026001, 16.0], [145.054001, 121.0], [146.034897, 40.0], [146.064606, 18.0], [147.040695, 33.0], [160.076294, 999.0], [161.009705, 16.0], [161.095306, 31.0], [165.069702, 19.0], [173.028, 26.0], [176.078003, 21.0], [178.086502, 68.0], [187.076202, 20.0], [189.059692, 40.0], [201.103302, 25.0], [204.065598, 860.0], [217.053802, 64.0], [222.067902, 60.0], [223.071304, 16.0], [227.0755, 18.0], [229.083603, 22.0], [231.077606, 19.0], [233.074799, 25.0], [243.057495, 16.0], [247.062393, 27.0], [255.065796, 19.0], [263.096008, 21.0], [265.072113, 16.0], [273.080811, 19.0], [278.988495, 19.0], [300.878815, 18.0], [301.102386, 18.0], [319.080292, 19.0], [321.101105, 29.0], [333.100708, 20.0], [336.214996, 22.0], [340.974915, 18.0], [346.980804, 24.0], [347.116608, 20.0], [369.121613, 50.0], [383.135193, 62.0], [383.168701, 27.0], [441.885315, 20.0], [651.046814, 19.0], [655.637085, 20.0], [732.254272, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323337", "EXTRACTSCAN": "1798", "SCANS": "1798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-3623335d9b5b41fff824"}, "peaks": [[50.159199, 21.0], [55.193199, 23.0], [57.033901, 32.0], [59.0131, 157.0], [71.013397, 53.0], [80.964699, 37.0], [85.029198, 82.0], [93.950897, 30.0], [99.008698, 87.0], [129.019302, 999.0], [137.947998, 34.0], [159.029694, 85.0], [177.040894, 220.0], [191.054001, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 37.4211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000791:scan:2995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323338", "EXTRACTSCAN": "1799", "SCANS": "1799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1219000000-02cb479d68264220884e"}, "peaks": [[59.012501, 89.0], [66.319603, 27.0], [66.321602, 26.0], [71.012398, 27.0], [89.022903, 99.0], [90.026398, 10.0], [101.023003, 30.0], [113.022697, 31.0], [119.0336, 58.0], [121.027901, 12.0], [131.033493, 10.0], [143.033203, 32.0], [161.0439, 45.0], [162.047806, 23.0], [179.054703, 179.0], [180.058899, 62.0], [198.0242, 11.0], [199.017807, 23.0], [215.032806, 81.0], [216.035294, 60.0], [217.029495, 159.0], [256.236511, 10.0], [284.267212, 14.0], [303.232086, 22.0], [341.108612, 999.0], [342.111694, 725.0], [343.112701, 93.0], [378.089386, 336.0], [378.301788, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 341.7911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:2827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323339", "EXTRACTSCAN": "1800", "SCANS": "1800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1209000000-cfb0f414c7a9a87378c4"}, "peaks": [[59.012402, 64.0], [71.012299, 20.0], [89.022797, 87.0], [94.923698, 25.0], [101.022903, 27.0], [113.023201, 25.0], [116.971001, 13.0], [119.033401, 35.0], [143.033905, 19.0], [161.0448, 33.0], [179.055603, 162.0], [258.930389, 10.0], [281.247711, 19.0], [340.203613, 13.0], [341.108093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 304.2411 Da; putative annotation: N/A; putative formula: C20H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323340", "EXTRACTSCAN": "1801", "SCANS": "1801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-4436009000-55eab7c3cba7dd8c2bc0"}, "peaks": [[59.012402, 96.0], [65.955101, 21.0], [65.956902, 94.0], [71.012398, 42.0], [78.917397, 48.0], [78.957703, 94.0], [89.022903, 116.0], [101.023102, 59.0], [113.022797, 42.0], [115.038696, 12.0], [119.033798, 73.0], [122.214302, 10.0], [131.0336, 11.0], [143.034103, 33.0], [152.994202, 97.0], [161.044907, 62.0], [179.055893, 185.0], [181.086395, 18.0], [227.201004, 10.0], [253.2173, 49.0], [255.231903, 69.0], [279.232513, 70.0], [280.235199, 17.0], [281.248413, 133.0], [282.25061, 16.0], [283.266113, 56.0], [303.231903, 67.0], [341.10849, 667.0], [389.21051, 17.0], [391.224792, 18.0], [399.069397, 18.0], [503.049591, 10.0], [644.503479, 36.0], [645.388916, 999.0], [645.505615, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 225.0405 Da; putative annotation: N/A; putative formula: C6H12NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_31_10:scan:2445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323341", "EXTRACTSCAN": "1802", "SCANS": "1802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-5900000000-a9bf477cb74e43ad77c7"}, "peaks": [[52.673801, 38.0], [56.670898, 41.0], [59.012001, 450.0], [63.329399, 39.0], [68.504997, 173.0], [71.0121, 502.0], [72.680199, 43.0], [73.622101, 41.0], [78.319199, 44.0], [82.167099, 42.0], [89.022903, 999.0], [94.293701, 42.0], [94.923698, 60.0], [97.746597, 47.0], [100.039001, 548.0], [100.787804, 45.0], [101.023102, 270.0], [105.466202, 47.0], [113.023201, 227.0], [116.583801, 38.0], [119.033699, 202.0], [119.340797, 38.0], [124.039299, 57.0], [125.023499, 45.0], [128.034195, 861.0], [131.034103, 199.0], [142.049896, 165.0], [143.033997, 99.0], [161.0448, 175.0], [161.874893, 52.0], [170.045303, 106.0], [179.055298, 538.0], [188.056, 79.0], [190.392395, 49.0], [193.244797, 43.0], [193.651199, 41.0], [199.167297, 41.0], [203.576004, 43.0], [221.066406, 92.0], [222.5345, 41.0], [377.703094, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 262.0226 Da; putative annotation: N/A; putative formula: C11H6N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_8_HILICneg:scan:14275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323342", "EXTRACTSCAN": "1803", "SCANS": "1803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdk-9650082000-7cd00a51fc84a2539c66"}, "peaks": [[48.470299, 104.0], [59.014, 314.0], [71.014397, 200.0], [89.024498, 265.0], [93.3554, 117.0], [96.414299, 99.0], [101.024399, 208.0], [110.504501, 138.0], [113.025101, 202.0], [118.294098, 112.0], [119.0355, 141.0], [221.067902, 372.0], [279.027496, 248.0], [321.353485, 112.0], [481.073792, 119.0], [545.174316, 999.0], [603.11792, 334.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 85.1411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_198NEG:scan:3180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323343", "EXTRACTSCAN": "1804", "SCANS": "1804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-5290000000-58c66c3d1ca1458c2824"}, "peaks": [[51.149799, 33.0], [69.7826, 27.0], [72.169601, 24.0], [74.840103, 26.0], [78.812798, 30.0], [79.957901, 260.0], [80.965797, 228.0], [82.222801, 28.0], [82.604599, 28.0], [92.928497, 48.0], [93.426804, 29.0], [116.072403, 47.0], [120.860199, 29.0], [132.046494, 132.0], [132.456802, 27.0], [185.167404, 82.0], [212.003998, 999.0], [229.157806, 294.0], [232.863297, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinoline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 18.0314 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S2_W1:scan:622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323344", "EXTRACTSCAN": "1805", "SCANS": "1805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ke-4900000000-b7baffe7958a8ebeb20d"}, "peaks": [[59.015701, 159.0], [66.000397, 504.0], [80.9599, 372.0], [144.045502, 744.0], [146.061798, 999.0], [172.039597, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 84.9772 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323345", "EXTRACTSCAN": "1806", "SCANS": "1806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-2f98abb2fc5abcd1cc35"}, "peaks": [[55.018101, 15.0], [59.013199, 155.0], [61.987801, 112.0], [71.013397, 179.0], [73.028999, 64.0], [83.013496, 13.0], [85.029099, 33.0], [89.0242, 123.0], [101.0243, 122.0], [113.024597, 23.0], [115.039902, 11.0], [119.035103, 29.0], [131.035202, 11.0], [163.061707, 24.0], [181.071701, 999.0], [266.048889, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chartreusin (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool9_20230523074105:scan:3475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323346", "EXTRACTSCAN": "1807", "SCANS": "1807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009002000-690306016d3cc86017a8"}, "peaks": [[332.032806, 999.0], [333.037994, 189.0], [355.021912, 13.0], [357.042297, 27.0], [479.096893, 11.0], [639.172302, 276.0], [640.177185, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 152.0475 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060039:scan:850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323347", "EXTRACTSCAN": "1808", "SCANS": "1808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0901000000-f45981ae26d65799363a"}, "peaks": [[85.029503, 108.0], [85.668198, 17.0], [93.0989, 17.0], [95.013702, 94.0], [98.686302, 22.0], [102.441299, 21.0], [103.003601, 41.0], [104.831299, 19.0], [105.256302, 18.0], [111.208199, 16.0], [113.0243, 999.0], [116.203697, 19.0], [118.746696, 17.0], [131.447998, 25.0], [131.471298, 36.0], [131.483795, 48.0], [131.489899, 24.0], [131.497101, 25.0], [131.502594, 53.0], [131.510101, 100.0], [131.525299, 74.0], [131.557297, 18.0], [134.360001, 17.0], [142.016907, 19.0], [142.046494, 16.0], [151.039902, 87.0], [159.466507, 15.0], [161.058304, 17.0], [175.024506, 885.0], [177.695801, 22.0], [184.887604, 22.0], [195.489899, 19.0], [198.707306, 21.0], [204.203293, 18.0], [216.7966, 19.0], [235.262299, 18.0], [235.991806, 16.0], [243.943298, 17.0], [279.789215, 21.0], [286.176086, 19.0], [309.144897, 454.0], [310.147491, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione, oxidized (delta mass: 230.0228 Da; putative annotation: N/A; putative formula: C13H2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:2148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323348", "EXTRACTSCAN": "1809", "SCANS": "1809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0001009000-96c46442f56210cc1716"}, "peaks": [[272.089111, 22.0], [306.077911, 112.0], [338.046112, 19.0], [482.104004, 20.0], [593.131592, 16.0], [611.145813, 999.0], [841.168701, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Indoxyl sulfate from NIST14 (delta mass: 135.9744 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.977000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Controlos:scan:2403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323349", "EXTRACTSCAN": "1810", "SCANS": "1810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-9640000000-ed5dbe16d74e53d1150d"}, "peaks": [[57.821201, 30.0], [68.746101, 26.0], [79.957298, 999.0], [80.965103, 620.0], [98.340897, 30.0], [102.946701, 146.0], [118.941399, 182.0], [119.800003, 30.0], [120.957298, 50.0], [129.404205, 29.0], [131.037598, 572.0], [132.044907, 198.0], [159.642395, 33.0], [212.002106, 847.0], [233.9832, 46.0], [334.671295, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 396.1952 Da; putative annotation: N/A; putative formula: C25H24N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:4385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323350", "EXTRACTSCAN": "1811", "SCANS": "1811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-b0eca5b514c0000612a8"}, "peaks": [[179.108505, 53.0], [191.108307, 11.0], [245.156403, 63.0], [269.157013, 18.0], [271.13559, 16.0], [289.145386, 43.0], [295.208588, 16.0], [311.2034, 67.0], [313.218689, 93.0], [329.2146, 16.0], [339.197906, 216.0], [355.191498, 18.0], [357.20871, 999.0], [373.203705, 241.0], [753.411072, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 746.4251 Da; putative annotation: N/A; putative formula: C42H66O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:4350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323351", "EXTRACTSCAN": "1812", "SCANS": "1812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-a43b4d81e7653cf96d81"}, "peaks": [[72.6549, 11.0], [93.500999, 11.0], [179.108597, 53.0], [183.139496, 16.0], [189.240799, 10.0], [245.156296, 68.0], [271.135986, 28.0], [289.146606, 34.0], [311.202698, 50.0], [313.218506, 89.0], [339.197601, 203.0], [357.208588, 999.0], [404.240601, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin E1 (delta mass: 348.2317 Da; putative annotation: N/A; putative formula: C22H28N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323352", "EXTRACTSCAN": "1813", "SCANS": "1813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0049000000-ada6b3256c74e90f479b"}, "peaks": [[113.097298, 19.0], [137.097397, 23.0], [191.144501, 39.0], [209.118805, 24.0], [219.175797, 31.0], [221.118698, 34.0], [223.134293, 29.0], [235.134399, 287.0], [273.222992, 205.0], [317.212891, 999.0], [335.223694, 234.0], [353.2341, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylphenylalanylvaline (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:1365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323353", "EXTRACTSCAN": "1814", "SCANS": "1814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvi-1957000000-8f00b97c68b4d093c55f"}, "peaks": [[58.028801, 177.0], [63.677898, 20.0], [80.787804, 23.0], [116.070702, 960.0], [116.080002, 51.0], [117.018799, 35.0], [126.053398, 21.0], [131.049393, 48.0], [137.060303, 23.0], [188.071304, 234.0], [202.123199, 622.0], [235.026703, 30.0], [240.590393, 26.0], [246.113495, 59.0], [263.140594, 64.0], [268.096191, 30.0], [287.344513, 22.0], [293.066711, 24.0], [303.172913, 44.0], [305.150909, 999.0], [327.133392, 110.0], [371.286499, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CATECHIN (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323354", "EXTRACTSCAN": "1815", "SCANS": "1815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0691000000-ad1598d4885c55f55884"}, "peaks": [[81.032997, 16.0], [83.0121, 14.0], [95.048698, 16.0], [97.028099, 36.0], [109.028099, 168.0], [121.028, 16.0], [123.0438, 80.0], [125.023003, 185.0], [135.043701, 13.0], [137.023102, 268.0], [139.038605, 28.0], [149.023193, 38.0], [150.030899, 11.0], [151.038803, 87.0], [159.043701, 14.0], [161.023102, 14.0], [161.059692, 51.0], [162.030807, 15.0], [163.038605, 12.0], [164.010193, 21.0], [165.018204, 51.0], [167.034103, 33.0], [175.039307, 22.0], [175.0755, 12.0], [179.033997, 106.0], [187.039001, 43.0], [188.046997, 40.0], [202.0625, 22.0], [203.070602, 174.0], [205.049896, 140.0], [221.081802, 36.0], [225.052597, 19.0], [227.032196, 19.0], [227.070694, 28.0], [231.029694, 12.0], [243.063293, 44.0], [245.081604, 324.0], [247.061096, 13.0], [271.06131, 12.0], [289.071808, 999.0], [311.053802, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 518.1079 Da; putative annotation: N/A; putative formula: C17H24N6O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-SA3-CC:scan:5283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323355", "EXTRACTSCAN": "1816", "SCANS": "1816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4490000000-b2c7b217550c9a1fd94a"}, "peaks": [[57.0331, 28.0], [59.0121, 15.0], [71.0121, 11.0], [84.019997, 12.0], [85.028, 468.0], [92.108704, 10.0], [129.018097, 55.0], [133.013107, 18.0], [147.028595, 55.0], [173.007797, 15.0], [191.001099, 12.0], [191.018997, 325.0], [209.029694, 999.0], [355.067688, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 334.949 Da; putative annotation: N/A; putative formula: C12H5N3O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Faeces Global pool neg 15eV:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323356", "EXTRACTSCAN": "1817", "SCANS": "1817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0900000000-0186482c42043df688af"}, "peaks": [[128.046295, 25.0], [128.047806, 28.0], [131.032303, 23.0], [131.033798, 34.0], [131.035202, 22.0], [131.036697, 23.0], [144.039902, 48.0], [144.041504, 75.0], [144.042999, 84.0], [144.044495, 50.0], [144.046097, 21.0], [146.049393, 39.0], [146.050903, 51.0], [146.052505, 96.0], [146.054001, 229.0], [146.055603, 458.0], [146.057098, 916.0], [146.058594, 999.0], [146.060196, 532.0], [146.061707, 209.0], [146.063202, 84.0], [146.064804, 45.0], [147.056305, 28.0], [147.0578, 31.0], [147.059402, 40.0], [147.060898, 82.0], [147.062393, 76.0], [147.063995, 62.0], [147.065506, 21.0], [172.038406, 22.0], [190.030197, 24.0], [190.035507, 22.0], [190.037292, 42.0], [190.039001, 53.0], [190.040802, 133.0], [190.042496, 215.0], [190.044296, 447.0], [190.046005, 712.0], [190.047806, 741.0], [190.0495, 516.0], [190.0513, 228.0], [190.052994, 101.0], [190.054794, 40.0], [191.044907, 30.0], [191.0466, 28.0], [191.048401, 43.0], [191.050201, 80.0], [191.051895, 74.0], [191.053696, 46.0], [191.055405, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indol-4-ol, 3-[2-(dimethylamino)ethyl]-, 4-acetate (delta mass: 342.1134 Da; putative annotation: N/A; putative formula: C18H19N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_35_EMR_04_N-13_LB_Hilic_neg-EMR_04_N-13_LB:scan:1529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323357", "EXTRACTSCAN": "1818", "SCANS": "1818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090010000-d920fd64887358ba44b6"}, "peaks": [[203.104797, 50.0], [228.097595, 15.0], [244.134003, 33.0], [245.066101, 10.0], [245.079498, 13.0], [245.125107, 999.0], [413.203613, 13.0], [551.23468, 15.0], [587.019775, 16.0], [587.2323, 112.0], [587.257019, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 79.0163 Da; putative annotation: N/A; putative formula: C3HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323358", "EXTRACTSCAN": "1819", "SCANS": "1819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-2900000000-f9574f5bf2500c9cc7b7"}, "peaks": [[62.519001, 28.0], [78.1036, 27.0], [78.919098, 43.0], [79.957703, 580.0], [80.965599, 28.0], [92.714897, 26.0], [134.037598, 58.0], [135.046005, 204.0], [147.034103, 59.0], [148.053802, 192.0], [149.061798, 701.0], [157.951202, 38.0], [160.041901, 57.0], [162.057007, 222.0], [178.087997, 999.0], [213.143005, 31.0], [234.968903, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323359", "EXTRACTSCAN": "1820", "SCANS": "1820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3900000000-9bcf3f7bf367d16b6bc5"}, "peaks": [[51.254601, 28.0], [55.8134, 29.0], [68.143204, 35.0], [69.871498, 32.0], [73.378197, 34.0], [75.563202, 33.0], [79.148003, 30.0], [79.957497, 677.0], [81.807098, 32.0], [82.406197, 37.0], [134.039001, 72.0], [135.045197, 119.0], [147.0336, 159.0], [147.045593, 69.0], [148.053406, 265.0], [149.061798, 761.0], [150.065598, 75.0], [160.041199, 55.0], [162.057205, 210.0], [178.088196, 999.0], [179.091202, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 164.0058 Da; putative annotation: N/A; putative formula: C5H9O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RZM_GW-11047-Clat-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run348:scan:4605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323360", "EXTRACTSCAN": "1821", "SCANS": "1821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9806010000-fd50ce77f22231e88ec4"}, "peaks": [[51.328499, 66.0], [58.010799, 64.0], [59.0131, 239.0], [63.2775, 66.0], [71.013298, 284.0], [72.922302, 74.0], [89.0242, 491.0], [90.378899, 70.0], [101.024399, 205.0], [113.023903, 135.0], [116.020203, 72.0], [119.034599, 275.0], [131.3293, 93.0], [135.184998, 69.0], [139.099503, 71.0], [179.055695, 144.0], [196.655197, 75.0], [197.171204, 67.0], [341.10849, 999.0], [423.112213, 133.0], [505.116394, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 398.1916 Da; putative annotation: N/A; putative formula: C24H30O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_11a_NEG:scan:4109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323361", "EXTRACTSCAN": "1822", "SCANS": "1822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-96a3cd3fa819526f18c9"}, "peaks": [[80.915802, 24.0], [183.011093, 12.0], [197.027206, 45.0], [323.169006, 164.0], [324.172089, 12.0], [325.149902, 51.0], [325.184692, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 222.0382 Da; putative annotation: N/A; putative formula: C10H11N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323362", "EXTRACTSCAN": "1823", "SCANS": "1823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ai-6950000000-480f9466be7a74090180"}, "peaks": [[59.013302, 26.0], [71.013298, 28.0], [79.939201, 840.0], [89.0243, 43.0], [95.934303, 14.0], [101.0242, 40.0], [113.043297, 11.0], [119.034599, 16.0], [125.042999, 141.0], [139.076096, 21.0], [157.087296, 54.0], [163.061295, 18.0], [179.055893, 14.0], [181.071793, 999.0], [187.043304, 25.0], [203.020401, 35.0], [221.031204, 821.0], [223.027496, 10.0], [403.110809, 92.0], [403.190613, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 103.993 Da; putative annotation: N/A; putative formula: C5HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090012:yeast_RP_ACN_DDA_neg_3:scan:2103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323363", "EXTRACTSCAN": "1824", "SCANS": "1824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pkc-1934000000-d64474d8078fcec44381"}, "peaks": [[53.807999, 18.0], [58.029701, 44.0], [65.474403, 19.0], [74.024803, 200.0], [86.024803, 72.0], [87.056602, 25.0], [97.040703, 49.0], [99.056396, 162.0], [99.172501, 18.0], [100.003899, 22.0], [101.072304, 22.0], [105.001701, 41.0], [105.996803, 22.0], [112.040398, 24.0], [125.035599, 25.0], [127.0513, 37.0], [128.0298, 34.0], [128.035294, 687.0], [135.056503, 47.0], [141.030106, 21.0], [141.067001, 42.0], [143.046204, 811.0], [145.061905, 47.0], [146.045898, 63.0], [153.066803, 55.0], [160.007401, 229.0], [166.098602, 22.0], [167.046204, 39.0], [167.082306, 21.0], [169.062103, 56.0], [175.018295, 80.0], [177.034103, 105.0], [179.046295, 199.0], [181.0625, 19.0], [182.280701, 20.0], [185.057205, 41.0], [197.057098, 69.0], [203.049805, 24.0], [210.088303, 169.0], [214.913803, 19.0], [226.083298, 25.0], [254.078293, 249.0], [272.088989, 467.0], [288.065399, 100.0], [288.537506, 19.0], [303.289307, 29.0], [304.060791, 383.0], [306.076508, 999.0], [357.607697, 19.0], [410.071503, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-2-carboxylic acid (delta mass: 43.042 Da; putative annotation: N/A; putative formula: C2H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Sept_m33:scan:529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323364", "EXTRACTSCAN": "1825", "SCANS": "1825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-a69fb1859c743ef3a1b8"}, "peaks": [[59.008801, 10.0], [72.0037, 44.0], [74.019699, 78.0], [79.953201, 27.0], [80.961304, 11.0], [89.0215, 27.0], [94.028297, 22.0], [116.049698, 344.0], [117.0532, 18.0], [123.008003, 15.0], [123.044403, 12.0], [125.023598, 134.0], [129.003693, 10.0], [132.044693, 14.0], [142.065598, 52.0], [159.032196, 22.0], [159.091705, 29.0], [160.039703, 999.0], [161.043304, 57.0], [176.908203, 12.0], [201.124802, 10.0], [202.016907, 12.0], [203.082199, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_506:scan:6429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323365", "EXTRACTSCAN": "1826", "SCANS": "1826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1902000000-f6368552e202886aab6c"}, "peaks": [[59.013302, 26.0], [71.013496, 65.0], [73.029198, 36.0], [85.029198, 39.0], [87.008698, 11.0], [89.024399, 21.0], [99.008904, 26.0], [101.024399, 224.0], [113.024597, 144.0], [116.907204, 112.0], [125.024399, 11.0], [143.035095, 55.0], [146.939194, 11.0], [159.030197, 73.0], [161.0457, 999.0], [189.040695, 207.0], [205.035599, 10.0], [306.9552, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU077153 Apigenin|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 292.0341 Da; putative annotation: N/A; putative formula: C13H12N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE60:scan:4951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323366", "EXTRACTSCAN": "1827", "SCANS": "1827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0090000000-77eae9ba0ca0b161faad"}, "peaks": [[180.057907, 20.0], [181.065506, 53.0], [182.037201, 16.0], [197.060104, 55.0], [210.031998, 39.0], [213.055405, 12.0], [224.048203, 18.0], [225.055603, 539.0], [227.034897, 35.0], [240.042007, 12.0], [241.0504, 166.0], [269.045502, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Emodin (delta mass: 292.0341 Da; putative annotation: N/A; putative formula: C13H12N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE75:scan:4956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323367", "EXTRACTSCAN": "1828", "SCANS": "1828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0590000000-c107d85dd9cb66681608"}, "peaks": [[57.108101, 15.0], [59.649899, 18.0], [72.895798, 17.0], [86.827003, 16.0], [105.034302, 32.0], [105.358597, 20.0], [113.434601, 16.0], [119.490898, 18.0], [131.480103, 20.0], [137.0271, 22.0], [148.610001, 16.0], [150.041, 17.0], [152.063004, 21.0], [153.070694, 29.0], [154.042007, 18.0], [157.066193, 30.0], [163.857803, 16.0], [164.271194, 19.0], [165.445496, 17.0], [171.044693, 63.0], [179.050293, 26.0], [180.058395, 104.0], [181.065796, 204.0], [182.037094, 172.0], [185.060898, 101.0], [195.044998, 49.0], [196.052902, 77.0], [197.060699, 248.0], [199.0401, 17.0], [207.044495, 38.0], [210.032196, 142.0], [213.055496, 81.0], [224.047806, 107.0], [225.055603, 999.0], [227.034897, 104.0], [240.042801, 109.0], [241.050507, 339.0], [256.037689, 32.0], [269.04541, 420.0], [299.23941, 18.0], [378.186188, 18.0], [405.620209, 18.0], [452.469391, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 179.9714 Da; putative annotation: N/A; putative formula: C8H6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.907000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F2_neg_2:scan:6547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323368", "EXTRACTSCAN": "1829", "SCANS": "1829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-1960000000-20479cd306cef8da1493"}, "peaks": [[66.722298, 122.0], [78.941597, 123.0], [84.230103, 132.0], [112.984703, 288.0], [143.951096, 292.0], [153.412903, 132.0], [175.941895, 224.0], [187.941498, 999.0], [220.488098, 138.0], [221.274094, 604.0], [231.931396, 653.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 296.1101 Da; putative annotation: N/A; putative formula: C16H16N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run217:scan:4838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323369", "EXTRACTSCAN": "1830", "SCANS": "1830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6390000000-6f73dc068b7f53fa3a36"}, "peaks": [[55.018101, 11.0], [58.005299, 25.0], [59.013199, 141.0], [59.807598, 11.0], [66.900497, 12.0], [69.4562, 11.0], [71.013397, 177.0], [72.9925, 38.0], [79.956902, 17.0], [85.029297, 36.0], [89.024101, 211.0], [95.013702, 19.0], [100.465103, 11.0], [101.0243, 129.0], [101.899803, 13.0], [102.758202, 13.0], [113.024399, 77.0], [119.035004, 62.0], [166.054199, 107.0], [189.569397, 13.0], [286.112305, 14.0], [295.103394, 999.0], [301.296509, 14.0], [618.463928, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydrophaseic acid (delta mass: 386.1944 Da; putative annotation: N/A; putative formula: C22H31N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323370", "EXTRACTSCAN": "1831", "SCANS": "1831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-302a7fa6c658584c4129"}, "peaks": [[57.033001, 12.0], [83.048698, 11.0], [87.007004, 15.0], [123.0802, 79.0], [145.100403, 11.0], [153.090897, 15.0], [171.116898, 116.0], [189.127594, 45.0], [196.0177, 17.0], [201.127701, 45.0], [207.138306, 50.0], [219.139008, 30.0], [237.1492, 233.0], [269.017487, 45.0], [281.139313, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 100.0162 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd_20211214122206:scan:2680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323371", "EXTRACTSCAN": "1832", "SCANS": "1832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-3900000000-a38aed152100695cad4d"}, "peaks": [[59.013802, 279.0], [59.015499, 13.0], [71.011703, 16.0], [71.013901, 299.0], [73.029602, 83.0], [83.013901, 18.0], [85.029503, 32.0], [89.024597, 167.0], [99.008797, 36.0], [99.925903, 96.0], [100.9338, 74.0], [101.024498, 190.0], [113.024597, 18.0], [114.056099, 14.0], [115.920898, 724.0], [115.925797, 13.0], [116.921097, 16.0], [116.928703, 100.0], [117.019402, 64.0], [119.035004, 32.0], [121.0774, 12.0], [131.034897, 26.0], [133.050797, 25.0], [135.092896, 28.0], [142.944595, 11.0], [147.092697, 13.0], [149.045502, 13.0], [151.061401, 999.0], [151.067093, 14.0], [161.108505, 30.0], [163.124298, 471.0], [184.954803, 32.0], [189.103302, 33.0], [196.9552, 12.0], [207.114304, 171.0], [207.125107, 13.0], [214.965393, 37.0], [251.103806, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 180.094 Da; putative annotation: N/A; putative formula: C14H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G11:scan:783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323372", "EXTRACTSCAN": "1833", "SCANS": "1833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktu-9311000000-9f320598fdfd16b5360c"}, "peaks": [[59.0131, 960.0], [59.0695, 230.0], [65.3536, 217.0], [69.441803, 299.0], [71.013199, 468.0], [89.024002, 999.0], [92.543098, 281.0], [101.024597, 523.0], [119.035004, 347.0], [169.623398, 284.0], [204.990707, 273.0], [233.070496, 292.0], [341.103485, 622.0], [403.158386, 330.0], [517.46582, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323373", "EXTRACTSCAN": "1834", "SCANS": "1834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-8f06acdddc7add2edee5"}, "peaks": [[71.082802, 71.0], [94.481598, 60.0], [108.044701, 87.0], [112.984398, 82.0], [116.927498, 557.0], [121.052299, 182.0], [122.059998, 999.0], [123.055298, 92.0], [131.578796, 75.0], [133.619797, 68.0], [134.060394, 141.0], [136.039597, 89.0], [152.070694, 385.0], [196.023407, 133.0], [196.060699, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 128.0828 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:089_p5_240min_VM_UR_Claudia_r1_DDA_NEG:scan:717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323374", "EXTRACTSCAN": "1835", "SCANS": "1835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2900000000-d67886aa9efa11660fe1"}, "peaks": [[70.963097, 13.0], [74.822197, 12.0], [85.029602, 126.0], [85.324097, 13.0], [85.338699, 37.0], [85.3526, 14.0], [88.831596, 13.0], [91.996696, 15.0], [92.0075, 17.0], [92.021599, 32.0], [92.033897, 23.0], [92.041199, 17.0], [92.063797, 23.0], [92.0746, 13.0], [92.091904, 15.0], [92.120399, 20.0], [92.145798, 17.0], [92.172897, 15.0], [95.013802, 107.0], [99.009102, 14.0], [103.0037, 27.0], [113.024399, 999.0], [120.255402, 22.0], [127.076302, 85.0], [128.499695, 14.0], [128.5177, 17.0], [128.524399, 18.0], [128.5401, 18.0], [128.581207, 17.0], [128.636002, 16.0], [143.113998, 22.0], [175.024399, 557.0], [191.876205, 22.0], [191.948502, 14.0], [191.968399, 26.0], [192.004105, 16.0], [192.051407, 20.0], [192.077896, 15.0], [192.120499, 19.0], [192.143494, 13.0], [192.180405, 13.0], [192.2211, 15.0], [192.238602, 12.0], [193.035294, 31.0], [199.871902, 15.0], [200.759094, 23.0], [207.840302, 12.0], [239.679199, 15.0], [263.046997, 15.0], [283.851807, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 126.1041 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_D5:scan:687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323375", "EXTRACTSCAN": "1836", "SCANS": "1836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8960000000-6f601f35e8b10a466ad4"}, "peaks": [[59.0131, 390.0], [61.500702, 109.0], [71.013298, 340.0], [73.0289, 404.0], [80.043701, 119.0], [82.714203, 119.0], [89.024002, 384.0], [101.0243, 312.0], [119.034798, 161.0], [125.089302, 128.0], [125.097099, 593.0], [169.087204, 510.0], [174.7173, 122.0], [180.081299, 117.0], [211.061096, 146.0], [215.276703, 131.0], [245.816696, 147.0], [287.150208, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 388.1368 Da; putative annotation: N/A; putative formula: C15H12N14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323376", "EXTRACTSCAN": "1837", "SCANS": "1837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-dc7d35adf010fd19cc86"}, "peaks": [[50.749401, 15.0], [59.012402, 96.0], [69.033096, 35.0], [71.012299, 32.0], [73.376099, 16.0], [89.022797, 23.0], [93.033096, 38.0], [95.048698, 20.0], [121.027496, 21.0], [121.064499, 45.0], [122.036003, 115.0], [123.043602, 352.0], [125.022797, 23.0], [137.022903, 26.0], [150.030899, 39.0], [151.020798, 22.0], [151.038803, 999.0], [151.048492, 12.0], [165.054199, 20.0], [193.049805, 18.0], [227.761002, 17.0], [239.055695, 31.0], [291.530487, 22.0], [377.124603, 40.0], [408.595703, 21.0], [504.986786, 22.0], [557.179077, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 472.3546 Da; putative annotation: N/A; putative formula: C30H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.464000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:3117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323377", "EXTRACTSCAN": "1838", "SCANS": "1838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9807500000-27c60241b5b9eaff603c"}, "peaks": [[59.013302, 321.0], [71.013199, 305.0], [73.028503, 25.0], [85.028801, 26.0], [87.008202, 28.0], [89.024399, 442.0], [97.029404, 19.0], [100.9608, 12.0], [101.024498, 241.0], [112.985802, 10.0], [113.024803, 157.0], [119.035103, 160.0], [125.097504, 53.0], [131.035095, 33.0], [143.035294, 56.0], [149.046494, 18.0], [161.024994, 10.0], [161.0466, 118.0], [179.055603, 234.0], [187.098007, 22.0], [221.066803, 28.0], [341.111206, 999.0], [471.343109, 642.0], [471.42041, 11.0], [472.354492, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 65.005 Da; putative annotation: N/A; putative formula: C2H-1N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "132.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A1_Hilic_neg:scan:7881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323378", "EXTRACTSCAN": "1839", "SCANS": "1839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015c-9200000000-2209e5e7372b094a758f"}, "peaks": [[64.0186, 122.0], [65.014297, 151.0], [66.001297, 23.0], [66.018402, 29.0], [66.0336, 22.0], [67.030502, 999.0], [71.013397, 39.0], [77.014503, 117.0], [78.035896, 24.0], [81.045601, 318.0], [88.041298, 33.0], [89.015503, 35.0], [90.015999, 110.0], [91.010696, 24.0], [91.029297, 817.0], [99.923798, 27.0], [104.030098, 12.0], [105.017799, 28.0], [105.045799, 289.0], [106.036697, 16.0], [115.004204, 22.0], [131.040497, 22.0], [132.021194, 23.0], [132.034103, 56.0], [132.057907, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetic acid (delta mass: 227.1529 Da; putative annotation: N/A; putative formula: C13H17N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:28:scan:3349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323379", "EXTRACTSCAN": "1840", "SCANS": "1840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-5789b2afdfd12dc3c245"}, "peaks": [[61.264, 12.0], [65.0802, 13.0], [107.404602, 11.0], [112.106796, 16.0], [114.874901, 13.0], [116.0495, 12.0], [116.070801, 13.0], [117.033897, 69.0], [122.600304, 13.0], [130.086594, 999.0], [135.044403, 20.0], [140.071304, 32.0], [148.076904, 16.0], [155.081207, 18.0], [156.067902, 13.0], [174.055801, 400.0], [192.065308, 16.0], [197.165298, 15.0], [207.585693, 14.0], [225.161102, 34.0], [227.107101, 45.0], [231.8367, 21.0], [239.307693, 13.0], [270.1138, 80.0], [287.006714, 12.0], [339.208191, 13.0], [357.217407, 24.0], [370.133606, 12.0], [401.208496, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 420.1781 Da; putative annotation: N/A; putative formula: C22H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:1773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323380", "EXTRACTSCAN": "1841", "SCANS": "1841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9700000000-9a6605c25f9ee33c0fe5"}, "peaks": [[55.697498, 45.0], [56.291599, 46.0], [58.005299, 101.0], [59.013199, 596.0], [69.673599, 53.0], [71.009804, 89.0], [71.013298, 917.0], [72.9925, 183.0], [81.384003, 59.0], [83.050102, 71.0], [85.029099, 187.0], [87.008301, 73.0], [89.024101, 999.0], [94.690102, 53.0], [95.013397, 87.0], [101.024399, 357.0], [108.711197, 56.0], [110.923798, 57.0], [113.0243, 299.0], [114.102997, 60.0], [119.035202, 515.0], [133.589096, 68.0], [143.034195, 155.0], [145.029602, 63.0], [153.572006, 58.0], [160.016403, 118.0], [161.025101, 104.0], [161.044998, 115.0], [162.032501, 142.0], [166.0634, 113.0], [175.041107, 54.0], [179.056198, 747.0], [205.145401, 62.0], [206.779999, 57.0], [385.988586, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 188.068 Da; putative annotation: N/A; putative formula: C8H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:1746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323381", "EXTRACTSCAN": "1842", "SCANS": "1842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ay0-9601000000-f1883507698674e4fb3c"}, "peaks": [[52.187801, 64.0], [58.005299, 92.0], [59.013199, 999.0], [70.837097, 65.0], [71.013298, 598.0], [72.992599, 77.0], [85.029099, 118.0], [87.008301, 93.0], [89.024101, 773.0], [101.024498, 202.0], [113.024399, 302.0], [119.034897, 348.0], [142.872696, 70.0], [143.035004, 135.0], [161.045807, 154.0], [179.055893, 743.0], [192.730499, 77.0], [316.057587, 71.0], [350.3255, 80.0], [367.104889, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 120.0212 Da; putative annotation: Sesamol; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A12_swab_blank_pencil_Peach1:scan:1636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323382", "EXTRACTSCAN": "1843", "SCANS": "1843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1900100000-45f7e23dc995f7966f28"}, "peaks": [[71.013, 14.0], [85.028999, 18.0], [93.034103, 342.0], [108.0215, 318.0], [109.029503, 207.0], [137.024902, 999.0], [151.040298, 12.0], [152.0121, 738.0], [153.019699, 331.0], [153.055695, 10.0], [163.039505, 11.0], [179.034897, 10.0], [297.061188, 174.0], [315.071686, 158.0], [435.092194, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 102.0316 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323383", "EXTRACTSCAN": "1844", "SCANS": "1844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-9220000000-645753691a56a2f772c9"}, "peaks": [[53.627899, 74.0], [54.046101, 63.0], [57.9743, 121.0], [59.012501, 999.0], [70.764099, 109.0], [70.7677, 165.0], [71.012497, 534.0], [72.966797, 59.0], [73.240196, 60.0], [73.525497, 53.0], [83.918602, 57.0], [85.028297, 62.0], [89.023003, 295.0], [96.294701, 66.0], [101.023102, 197.0], [110.023399, 65.0], [113.023102, 134.0], [119.033501, 205.0], [164.278793, 73.0], [264.359497, 61.0], [281.088104, 828.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 358.1257 Da; putative annotation: Loganic acid; putative formula: C16H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323384", "EXTRACTSCAN": "1845", "SCANS": "1845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9800000000-838d5a524c269ff5193d"}, "peaks": [[56.557598, 16.0], [58.005299, 23.0], [59.013199, 822.0], [61.0509, 17.0], [71.009804, 34.0], [71.013397, 391.0], [71.017097, 40.0], [72.992699, 61.0], [85.029198, 60.0], [87.008598, 26.0], [89.024101, 422.0], [89.029404, 32.0], [101.024399, 151.0], [113.0243, 144.0], [119.034897, 165.0], [127.001404, 87.0], [131.035004, 26.0], [141.0168, 100.0], [143.035202, 40.0], [143.263397, 22.0], [143.7621, 21.0], [161.045898, 100.0], [171.343399, 22.0], [176.047607, 44.0], [179.056107, 999.0], [191.072098, 20.0], [209.004303, 31.0], [346.691315, 21.0], [415.241486, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 168.0275 Da; putative annotation: N/A; putative formula: C7H9N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098472_n:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323385", "EXTRACTSCAN": "1846", "SCANS": "1846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9501000000-35bb0db296ba7bbd1cd2"}, "peaks": [[63.664398, 16.0], [69.431702, 17.0], [70.071999, 16.0], [70.305, 17.0], [78.957497, 85.0], [81.951401, 19.0], [87.007301, 999.0], [96.958603, 120.0], [96.968102, 101.0], [98.059502, 60.0], [101.022697, 29.0], [111.006599, 20.0], [119.033501, 51.0], [126.054497, 27.0], [126.9039, 45.0], [133.050095, 27.0], [134.052704, 24.0], [167.019897, 313.0], [167.043793, 21.0], [170.044693, 199.0], [171.076401, 19.0], [184.072006, 69.0], [193.072205, 94.0], [198.440704, 19.0], [258.926086, 26.0], [259.022797, 34.0], [306.955505, 20.0], [308.099792, 150.0], [476.188812, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 232.1461 Da; putative annotation: N/A; putative formula: C15H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323386", "EXTRACTSCAN": "1847", "SCANS": "1847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-2f916ba38a12fac5f1c4"}, "peaks": [[59.013599, 60.0], [71.013603, 47.0], [72.992996, 97.0], [73.029198, 30.0], [75.008797, 11.0], [85.029503, 51.0], [89.024002, 65.0], [92.063904, 11.0], [95.9562, 11.0], [101.0243, 55.0], [103.003601, 103.0], [112.985397, 12.0], [113.0243, 271.0], [120.353302, 10.0], [129.019196, 28.0], [131.034897, 96.0], [133.014496, 16.0], [157.014496, 35.0], [163.024506, 17.0], [175.024399, 104.0], [193.035202, 999.0], [249.112396, 13.0], [249.149307, 90.0], [279.575287, 12.0], [313.278015, 14.0], [332.444397, 11.0], [404.978394, 44.0], [424.985504, 13.0], [425.170502, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 242.1056 Da; putative annotation: N/A; putative formula: C14H14N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323387", "EXTRACTSCAN": "1848", "SCANS": "1848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900100000-43646a48ec0e50c558ab"}, "peaks": [[59.013599, 67.0], [71.013702, 60.0], [72.992996, 99.0], [73.029297, 14.0], [75.008698, 38.0], [85.029404, 74.0], [87.008598, 16.0], [89.0242, 83.0], [95.013802, 20.0], [99.008598, 24.0], [101.0242, 34.0], [103.003502, 77.0], [113.0243, 285.0], [115.003502, 11.0], [117.019402, 11.0], [129.019104, 32.0], [131.034897, 80.0], [133.014008, 22.0], [149.046295, 11.0], [157.014206, 29.0], [163.025101, 17.0], [175.024307, 64.0], [193.035202, 999.0], [244.074799, 16.0], [259.060089, 58.0], [259.096008, 61.0], [259.155487, 22.0], [435.139801, 176.0], [435.189911, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 260.136 Da; putative annotation: N/A; putative formula: C8H12N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LC-MS_Lab20_A_Neg_MS2_rep3:scan:576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323388", "EXTRACTSCAN": "1849", "SCANS": "1849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0790000000-b90d0f8e2cb5e5341b71"}, "peaks": [[128.034805, 597.0], [130.087006, 197.0], [139.352493, 10.0], [140.148193, 12.0], [147.641495, 10.0], [155.6241, 11.0], [157.744797, 11.0], [173.412003, 211.0], [174.9561, 21.0], [179.772202, 18.0], [179.781296, 14.0], [180.170197, 10.0], [197.129501, 43.0], [223.107803, 89.0], [241.118698, 282.0], [259.129303, 999.0], [273.999786, 20.0], [298.976593, 19.0], [299.903015, 20.0], [315.715912, 21.0], [329.227509, 18.0], [335.955292, 17.0], [411.274994, 20.0], [435.852386, 18.0], [439.589203, 18.0], [441.012787, 27.0], [473.581604, 23.0], [480.789886, 17.0], [498.888611, 19.0], [519.169983, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosaminic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_A12_n:scan:25", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323389", "EXTRACTSCAN": "1850", "SCANS": "1850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-7900000000-4b2889647a8474ff9eb8"}, "peaks": [[59.012402, 113.0], [68.012703, 16.0], [70.028397, 11.0], [74.0233, 558.0], [84.044296, 10.0], [86.023399, 124.0], [89.023003, 27.0], [98.023399, 111.0], [101.023102, 24.0], [128.034195, 76.0], [158.0448, 63.0], [176.055893, 12.0], [194.066406, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 260.1262 Da; putative annotation: N/A; putative formula: C12H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:8017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323390", "EXTRACTSCAN": "1851", "SCANS": "1851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9701000000-e438734e62e1462be832"}, "peaks": [[52.772202, 89.0], [53.561798, 83.0], [59.013199, 449.0], [59.503601, 82.0], [62.8815, 78.0], [69.322098, 78.0], [71.013397, 417.0], [77.722099, 78.0], [85.029198, 97.0], [89.0242, 999.0], [98.170799, 95.0], [101.0243, 331.0], [113.024597, 121.0], [119.035004, 187.0], [131.035004, 408.0], [149.0457, 233.0], [154.394699, 110.0], [167.632904, 90.0], [169.014694, 140.0], [179.056305, 221.0], [184.737793, 97.0], [191.056107, 157.0], [193.914795, 91.0], [201.527603, 94.0], [261.384186, 101.0], [300.98349, 102.0], [331.598785, 89.0], [336.015503, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 97.9299 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.952000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:1815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323391", "EXTRACTSCAN": "1852", "SCANS": "1852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9240000000-d41fc55987df0a98d85c"}, "peaks": [[78.960098, 45.0], [96.960098, 999.0], [112.982597, 39.0], [138.978699, 62.0], [145.060196, 19.0], [168.990997, 41.0], [176.893402, 14.0], [198.998093, 73.0], [247.044403, 25.0], [259.025085, 493.0], [357.001007, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 132.0786 Da; putative annotation: N/A; putative formula: C6H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:7793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323392", "EXTRACTSCAN": "1853", "SCANS": "1853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-2980000000-2cd0ad97ca00f57db2a6"}, "peaks": [[51.1749, 23.0], [53.594799, 24.0], [59.012798, 68.0], [71.012901, 57.0], [72.271797, 24.0], [84.726898, 24.0], [85.028702, 45.0], [87.2789, 27.0], [89.023399, 39.0], [90.727997, 30.0], [101.023102, 115.0], [104.165001, 23.0], [108.783401, 24.0], [113.023201, 53.0], [115.039101, 32.0], [131.0336, 33.0], [157.175201, 24.0], [163.060303, 835.0], [163.076004, 41.0], [249.134293, 999.0], [249.164001, 35.0], [251.137802, 27.0], [295.123413, 39.0], [295.227386, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 344.126 Da; putative annotation: N/A; putative formula: C19H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:8406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323393", "EXTRACTSCAN": "1854", "SCANS": "1854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029000000-6be2cb78685d34b2ab24"}, "peaks": [[53.788601, 18.0], [57.0387, 14.0], [58.932999, 14.0], [62.052502, 18.0], [62.894402, 15.0], [62.905499, 14.0], [68.180298, 17.0], [74.943398, 17.0], [107.229599, 18.0], [112.985802, 25.0], [129.931793, 20.0], [138.479004, 19.0], [169.014603, 26.0], [243.065994, 35.0], [266.88739, 17.0], [269.082001, 56.0], [270.089813, 116.0], [271.097107, 57.0], [282.260498, 19.0], [283.097809, 53.0], [284.104187, 31.0], [302.079498, 76.0], [303.083191, 25.0], [325.108002, 63.0], [331.046692, 25.0], [343.096985, 30.0], [343.102814, 16.0], [343.118408, 999.0], [344.122009, 200.0], [409.532806, 21.0], [429.074188, 22.0], [552.932312, 23.0], [573.143005, 21.0], [604.67041, 20.0], [651.662415, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 360.0825 Da; putative annotation: N/A; putative formula: C15H24N2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC36:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323394", "EXTRACTSCAN": "1855", "SCANS": "1855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9865002600-cc33c0badf937956131a"}, "peaks": [[53.5266, 35.0], [58.107601, 37.0], [59.012199, 232.0], [62.6805, 38.0], [71.0121, 421.0], [73.027397, 53.0], [83.012299, 58.0], [85.027901, 58.0], [89.022697, 410.0], [90.506798, 40.0], [90.720398, 36.0], [91.905899, 75.0], [101.022797, 418.0], [113.022903, 237.0], [119.033096, 160.0], [143.033493, 98.0], [161.044205, 174.0], [179.054596, 303.0], [221.066193, 680.0], [249.061401, 438.0], [323.0979, 413.0], [341.107605, 390.0], [383.120514, 79.0], [485.152008, 68.0], [665.217285, 409.0], [701.19043, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylphenylalanylvaline (delta mass: 921.0019 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1226.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_RA10_01_8260:scan:363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323395", "EXTRACTSCAN": "1856", "SCANS": "1856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0229000000-e003bcaf1a5aad245ced"}, "peaks": [[116.071602, 179.0], [188.072495, 69.0], [189.074402, 13.0], [202.124405, 277.0], [203.126404, 22.0], [246.113007, 26.0], [263.14151, 25.0], [305.150787, 999.0], [306.153809, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hydroxy-1-(hydroxymethyl)-8,8-dimethyl-2-oxo-4a,6a,7,9-tetrahydro-4H-pentaleno[1,6a-c]pyran-5-carboxylic acid (delta mass: 921.0089 Da; putative annotation: N/A; putative formula: C38H19N17O-1S7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1216.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_GA11_01_8459:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323396", "EXTRACTSCAN": "1857", "SCANS": "1857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-6e7df0f47e94509b06b0"}, "peaks": [[103.003304, 15.0], [137.098206, 24.0], [147.117493, 30.0], [189.128098, 60.0], [193.123398, 14.0], [203.106705, 28.0], [221.118607, 90.0], [233.117905, 60.0], [249.112503, 11.0], [251.129501, 80.0], [265.107697, 102.0], [295.119293, 999.0], [296.122101, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11b,13-Dihydrolactucopicrin (delta mass: 824.3381 Da; putative annotation: N/A; putative formula: C43H48N6O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1235.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8378:scan:390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323397", "EXTRACTSCAN": "1858", "SCANS": "1858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0490100000-74af7d7349162c5dab5e"}, "peaks": [[107.0494, 62.0], [121.030197, 10.0], [133.031097, 14.0], [149.059799, 13.0], [151.039993, 473.0], [152.042404, 13.0], [171.083893, 11.0], [171.116104, 18.0], [185.060699, 18.0], [185.096695, 24.0], [187.111496, 51.0], [197.097702, 42.0], [199.074295, 21.0], [200.083694, 56.0], [213.091705, 84.0], [215.107605, 999.0], [216.110901, 69.0], [232.078506, 10.0], [257.082611, 60.0], [258.088013, 17.0], [259.096405, 204.0], [260.1008, 17.0], [277.107605, 84.0], [411.144806, 243.0], [412.148499, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:pool_neg:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323398", "EXTRACTSCAN": "1859", "SCANS": "1859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1509000000-b543d741b5492f360309"}, "peaks": [[57.033798, 32.0], [78.273697, 14.0], [78.278198, 18.0], [78.533997, 10.0], [93.034302, 54.0], [106.042397, 86.0], [108.0214, 13.0], [119.050201, 15.0], [121.065598, 59.0], [147.044998, 48.0], [147.081604, 95.0], [149.060699, 223.0], [163.076508, 50.0], [313.09079, 35.0], [315.160187, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erythritol (delta mass: 20.006 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "141.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_F2_545:scan:199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323399", "EXTRACTSCAN": "1860", "SCANS": "1860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8900000000-25050ffadc10a82813e4"}, "peaks": [[55.0182, 14.0], [58.005299, 13.0], [59.0131, 182.0], [71.013298, 635.0], [72.992599, 22.0], [83.013496, 18.0], [87.008499, 39.0], [89.024101, 414.0], [101.0243, 389.0], [119.035004, 58.0], [121.050697, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 17.9444 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.954000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:1091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323400", "EXTRACTSCAN": "1861", "SCANS": "1861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1900000000-af87ddbaa60a07086944"}, "peaks": [[72.992996, 128.0], [73.029404, 67.0], [85.029404, 304.0], [99.008797, 14.0], [101.024399, 21.0], [103.040001, 10.0], [111.008698, 999.0], [117.019203, 235.0], [129.019302, 166.0], [154.998505, 245.0], [173.009003, 406.0], [191.019608, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323401", "EXTRACTSCAN": "1862", "SCANS": "1862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0900000000-3da7983fda4f45623832"}, "peaks": [[125.060699, 11.0], [130.042404, 49.0], [131.050201, 135.0], [143.070801, 14.0], [158.037399, 128.0], [159.045197, 999.0], [187.039993, 921.0], [187.074905, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 343.1757 Da; putative annotation: N/A; putative formula: C16H21N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323402", "EXTRACTSCAN": "1863", "SCANS": "1863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0906000000-ed56e1d1103789548d6d"}, "peaks": [[126.091003, 22.0], [130.085999, 68.0], [161.0961, 26.0], [163.111603, 999.0], [165.127304, 12.0], [191.106598, 28.0], [276.196594, 99.0], [320.186493, 811.0], [663.362427, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 346.1471 Da; putative annotation: N/A; putative formula: C25H18N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323403", "EXTRACTSCAN": "1864", "SCANS": "1864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9515000000-2f636ffe23c7a7c85999"}, "peaks": [[51.996601, 80.0], [59.0131, 614.0], [64.8395, 97.0], [71.0131, 433.0], [89.024101, 718.0], [101.023903, 262.0], [109.950699, 124.0], [113.024399, 202.0], [119.035004, 335.0], [139.311798, 106.0], [179.056198, 215.0], [235.614502, 104.0], [294.464905, 130.0], [326.781189, 108.0], [343.124786, 999.0], [458.157806, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 2'-monophosphate (delta mass: 97.977 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1692_Ld1s_liver_P79_20200815141038:scan:100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323404", "EXTRACTSCAN": "1865", "SCANS": "1865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-9374000000-9ca2b6baace6027cc0b8"}, "peaks": [[59.162899, 23.0], [59.6408, 26.0], [69.458702, 71.0], [69.462799, 62.0], [78.954803, 756.0], [84.383202, 24.0], [96.536301, 48.0], [96.541901, 41.0], [96.968597, 176.0], [107.035103, 26.0], [116.033897, 28.0], [120.968201, 42.0], [129.1203, 25.0], [134.046295, 281.0], [189.122498, 21.0], [193.720901, 24.0], [210.980392, 38.0], [211.000793, 999.0], [346.055511, 665.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Aminoadipic acid (delta mass: 342.1153 Da; putative annotation: N/A; putative formula: C17H18N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_A1-A12_NEG:scan:410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323405", "EXTRACTSCAN": "1866", "SCANS": "1866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-8cad229f8976970bdbe7"}, "peaks": [[96.045502, 18.0], [98.0606, 33.0], [116.071098, 139.0], [142.041504, 10.0], [142.044601, 13.0], [142.050293, 279.0], [143.054703, 13.0], [160.046097, 11.0], [160.050201, 28.0], [160.053696, 42.0], [160.060806, 999.0], [160.070099, 13.0], [161.064102, 61.0], [173.520599, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 175.047 Da; putative annotation: N/A; putative formula: C3HN11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_H1-H12_NEG:scan:668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323406", "EXTRACTSCAN": "1867", "SCANS": "1867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9205000000-d19bfc252d42be0ccefa"}, "peaks": [[78.9562, 66.0], [78.958504, 999.0], [88.040298, 12.0], [96.965897, 29.0], [96.969101, 559.0], [104.638, 13.0], [134.046494, 150.0], [138.980499, 40.0], [149.549896, 11.0], [150.979706, 103.0], [173.523102, 54.0], [174.041107, 42.0], [192.991302, 38.0], [197.901306, 12.0], [211.000595, 127.0], [224.904099, 11.0], [231.801804, 12.0], [239.763901, 11.0], [274.867493, 11.0], [321.397095, 12.0], [345.337494, 12.0], [346.054688, 923.0], [347.057495, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4,2',4',6'-Pentahydroxychalcone (delta mass: 160.0371 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_52LM_BESC-56-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run57:scan:1768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323407", "EXTRACTSCAN": "1868", "SCANS": "1868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0890000000-8d6f1cd89e59d8080580"}, "peaks": [[107.013901, 14.0], [125.024498, 31.0], [135.045197, 181.0], [151.003693, 779.0], [202.078796, 31.0], [284.032715, 16.0], [285.037598, 17.0], [286.03891, 28.0], [287.056091, 999.0], [316.022614, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 410.1038 Da; putative annotation: N/A; putative formula: C19H22O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323408", "EXTRACTSCAN": "1869", "SCANS": "1869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9504100000-250add8a77ff8b2676f9"}, "peaks": [[58.0047, 26.0], [59.009602, 31.0], [59.012501, 626.0], [60.2477, 19.0], [61.987, 26.0], [71.012497, 535.0], [71.016197, 39.0], [72.991501, 22.0], [74.0634, 20.0], [82.585197, 19.0], [85.028099, 56.0], [87.0075, 43.0], [88.986702, 55.0], [89.023201, 837.0], [92.131798, 41.0], [95.012604, 28.0], [98.764801, 20.0], [101.023201, 336.0], [113.023201, 245.0], [118.4245, 20.0], [119.033699, 220.0], [125.022697, 25.0], [127.000198, 38.0], [131.0336, 31.0], [138.999802, 24.0], [141.016098, 38.0], [141.423096, 21.0], [143.033997, 79.0], [149.045303, 27.0], [161.044403, 44.0], [179.055405, 152.0], [183.027893, 39.0], [196.014206, 21.0], [231.800507, 21.0], [238.284393, 22.0], [241.104797, 23.0], [308.124908, 27.0], [311.363495, 20.0], [326.537598, 25.0], [341.1091, 999.0], [342.112, 118.0], [343.112396, 22.0], [363.092407, 51.0], [409.096588, 451.0], [410.101013, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 160.0415 Da; putative annotation: N/A; putative formula: C4H8N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_36_HILICneg:scan:13045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323409", "EXTRACTSCAN": "1870", "SCANS": "1870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9811000000-0822bd363b5ffe434ad4"}, "peaks": [[53.618, 158.0], [59.013802, 749.0], [71.014198, 528.0], [85.030197, 235.0], [89.024696, 601.0], [101.024597, 340.0], [113.024696, 999.0], [119.034798, 196.0], [161.046097, 220.0], [179.058899, 262.0], [187.770203, 188.0], [212.772293, 160.0], [269.09021, 169.0], [341.112091, 337.0], [446.558197, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin E1 (delta mass: 17.9666 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323410", "EXTRACTSCAN": "1871", "SCANS": "1871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0159000000-61895e2534fade90be51"}, "peaks": [[109.065903, 17.0], [113.097298, 62.0], [123.081497, 15.0], [137.097198, 33.0], [177.128799, 19.0], [185.118607, 15.0], [191.144501, 57.0], [209.118805, 52.0], [219.175903, 33.0], [221.118805, 67.0], [223.134598, 35.0], [235.134506, 358.0], [273.222992, 232.0], [317.213013, 999.0], [335.223602, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F7_684:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323411", "EXTRACTSCAN": "1872", "SCANS": "1872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-0dc05355b14eeb69ade6"}, "peaks": [[59.013302, 129.0], [71.013397, 125.0], [73.029099, 34.0], [85.029099, 17.0], [87.008598, 30.0], [89.0242, 123.0], [101.0243, 52.0], [119.0355, 16.0], [131.034607, 11.0], [151.061096, 999.0], [161.0457, 15.0], [179.056, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ethylhexylparaben (delta mass: 43.9905 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_146NEG:scan:6377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323412", "EXTRACTSCAN": "1873", "SCANS": "1873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2190000000-a9036a49276d9ebbe062"}, "peaks": [[79.957703, 29.0], [92.027199, 596.0], [93.035103, 134.0], [96.960602, 10.0], [121.0299, 12.0], [136.017395, 235.0], [137.025208, 99.0], [192.116592, 11.0], [220.148499, 77.0], [221.156296, 184.0], [236.107101, 111.0], [249.151398, 775.0], [293.141602, 999.0], [293.180908, 215.0], [293.211304, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 84.9774 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:4490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323413", "EXTRACTSCAN": "1874", "SCANS": "1874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-777147f8a0277c805a00"}, "peaks": [[61.987801, 73.0], [75.008301, 84.0], [89.024101, 24.0], [117.019096, 16.0], [135.029907, 999.0], [143.991302, 27.0], [201.996704, 10.0], [220.007401, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 175.0648 Da; putative annotation: N/A; putative formula: C10H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M4-0803-NEG:scan:1760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323414", "EXTRACTSCAN": "1875", "SCANS": "1875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2290000000-e4bfb7439a447b947e65"}, "peaks": [[78.9562, 32.0], [96.969299, 209.0], [130.050705, 23.0], [138.979904, 32.0], [168.988602, 32.0], [174.041, 171.0], [198.998703, 61.0], [241.011902, 20.0], [259.022308, 999.0], [336.027496, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 192.0238 Da; putative annotation: N/A; putative formula: C4H9N4OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:1789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323415", "EXTRACTSCAN": "1876", "SCANS": "1876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1190000000-3668d3b4acafde8153e0"}, "peaks": [[78.957901, 33.0], [96.965302, 99.0], [138.980194, 22.0], [168.987793, 24.0], [191.019699, 152.0], [259.017609, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 230.055 Da; putative annotation: N/A; putative formula: C9H14N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD6-0803-NEG:scan:2074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323416", "EXTRACTSCAN": "1877", "SCANS": "1877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3090000000-45ef6ef6ebc64b4a9d3f"}, "peaks": [[78.962898, 12.0], [96.971397, 408.0], [138.985504, 32.0], [168.9953, 70.0], [229.017395, 245.0], [259.031586, 999.0], [312.943115, 96.0], [489.032715, 30.0], [489.048401, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 274.0765 Da; putative annotation: N/A; putative formula: C15H15O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH5-0803-NEG:scan:1940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323417", "EXTRACTSCAN": "1878", "SCANS": "1878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-20280306c75d7fb3ad71"}, "peaks": [[78.9589, 10.0], [96.969498, 73.0], [110.987503, 33.0], [138.977997, 19.0], [168.989899, 19.0], [199.001404, 24.0], [199.023499, 18.0], [259.022614, 471.0], [273.039307, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 216.0246 Da; putative annotation: N/A; putative formula: C6H11N4O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_C:scan:2858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323418", "EXTRACTSCAN": "1879", "SCANS": "1879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4901000000-89ec81b16b6bf390adcc"}, "peaks": [[59.012402, 325.0], [71.012398, 171.0], [72.9916, 436.0], [73.028, 98.0], [85.028099, 133.0], [89.023003, 147.0], [94.978996, 10.0], [95.012497, 38.0], [99.007301, 18.0], [101.023003, 171.0], [103.002296, 206.0], [113.023102, 576.0], [119.015701, 130.0], [120.015701, 29.0], [121.012398, 23.0], [129.018204, 48.0], [131.033798, 180.0], [133.013199, 100.0], [153.016006, 23.0], [154.994797, 57.0], [157.013107, 46.0], [163.024002, 43.0], [175.024094, 85.0], [193.034698, 999.0], [194.037994, 18.0], [215.016907, 42.0], [228.983307, 29.0], [372.262085, 41.0], [390.27301, 395.0], [391.272186, 141.0], [408.283386, 121.0], [409.282013, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 165.0783 Da; putative annotation: N/A; putative formula: C9H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:7301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323419", "EXTRACTSCAN": "1880", "SCANS": "1880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901000000-7173b80308b3de6e7e48"}, "peaks": [[59.012402, 196.0], [68.479103, 13.0], [71.012299, 160.0], [87.007301, 21.0], [89.022903, 448.0], [95.012199, 15.0], [96.958801, 25.0], [101.022903, 152.0], [113.023003, 143.0], [116.927101, 119.0], [119.0336, 216.0], [131.033798, 38.0], [143.033707, 73.0], [147.0439, 90.0], [149.044403, 32.0], [161.044098, 83.0], [164.037598, 33.0], [164.070496, 999.0], [179.054993, 274.0], [341.108398, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 244.068 Da; putative annotation: N/A; putative formula: C21H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:1173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323420", "EXTRACTSCAN": "1881", "SCANS": "1881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0590000000-2454199d0ca0bdad6971"}, "peaks": [[72.997498, 14.0], [116.051697, 13.0], [126.055801, 13.0], [128.052002, 30.0], [130.064896, 35.0], [142.066895, 102.0], [158.060699, 301.0], [186.057007, 160.0], [200.059494, 20.0], [204.066101, 999.0], [231.081497, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323421", "EXTRACTSCAN": "1882", "SCANS": "1882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9501000000-0d4fd5d4d17d49777299"}, "peaks": [[54.053699, 100.0], [59.013199, 416.0], [62.964298, 95.0], [64.261597, 122.0], [67.510498, 119.0], [71.013298, 455.0], [72.099701, 93.0], [74.185204, 103.0], [81.417198, 98.0], [88.027702, 102.0], [89.024002, 999.0], [93.3032, 108.0], [101.0242, 268.0], [113.024498, 225.0], [119.0186, 107.0], [119.034798, 199.0], [161.046005, 164.0], [168.148407, 126.0], [174.955902, 265.0], [179.056503, 114.0], [189.479706, 136.0], [192.116898, 108.0], [217.090607, 115.0], [243.199707, 111.0], [311.767395, 124.0], [341.109985, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 166.0478 Da; putative annotation: N/A; putative formula: C5H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323422", "EXTRACTSCAN": "1883", "SCANS": "1883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-6900000000-c3e45069075919f7e0be"}, "peaks": [[59.0131, 24.0], [68.049896, 12.0], [71.013199, 15.0], [75.008202, 91.0], [78.958603, 37.0], [85.029099, 12.0], [87.008301, 18.0], [88.040001, 999.0], [89.024002, 23.0], [89.043404, 15.0], [96.969398, 13.0], [99.008499, 25.0], [101.0242, 58.0], [110.985199, 83.0], [129.019302, 84.0], [130.050797, 91.0], [147.029694, 15.0], [152.995697, 90.0], [159.0298, 51.0], [160.061401, 239.0], [165.040298, 278.0], [166.043701, 19.0], [172.061401, 20.0], [177.040298, 16.0], [190.072006, 21.0], [195.050903, 693.0], [196.054199, 64.0], [202.072006, 19.0], [250.092896, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetin 3-glucoside (delta mass: 120.0217 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:7793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323423", "EXTRACTSCAN": "1884", "SCANS": "1884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0006900000-0064a1f914c8756eb3e4"}, "peaks": [[173.534302, 46.0], [173.553299, 25.0], [178.998199, 19.0], [255.029099, 15.0], [271.023987, 25.0], [285.040009, 36.0], [297.060913, 30.0], [300.0271, 202.0], [301.034698, 565.0], [302.038788, 32.0], [343.045593, 15.0], [445.077209, 34.0], [447.092804, 19.0], [463.087585, 999.0], [464.09021, 77.0], [537.16333, 43.0], [537.315613, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of avicularin (delta mass: 448.1013 Da; putative annotation: N/A; putative formula: C22H24O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323424", "EXTRACTSCAN": "1885", "SCANS": "1885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0019700000-0d8a243e9ca3df461a76"}, "peaks": [[148.748703, 14.0], [151.002701, 27.0], [173.541794, 22.0], [178.997803, 29.0], [255.029007, 40.0], [271.023987, 55.0], [284.031586, 49.0], [285.038208, 13.0], [299.995697, 28.0], [300.026703, 663.0], [301.034088, 633.0], [302.038696, 32.0], [315.013702, 83.0], [433.076385, 999.0], [434.079803, 75.0], [447.053986, 83.0], [447.096313, 54.0], [448.060089, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 164.2405 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:2253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323425", "EXTRACTSCAN": "1886", "SCANS": "1886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-7947000000-46361e8b9683637f288d"}, "peaks": [[59.013302, 826.0], [68.994904, 77.0], [71.0131, 760.0], [72.9925, 89.0], [75.0084, 239.0], [85.029602, 92.0], [89.024101, 999.0], [97.065697, 68.0], [101.0242, 344.0], [112.985802, 102.0], [113.025002, 346.0], [115.076202, 203.0], [119.034798, 64.0], [125.097099, 423.0], [137.098007, 65.0], [141.091904, 202.0], [142.992996, 64.0], [143.035095, 65.0], [146.988403, 71.0], [151.113098, 65.0], [153.091705, 260.0], [155.107498, 87.0], [169.085602, 58.0], [171.103302, 528.0], [179.057602, 200.0], [181.072205, 98.0], [183.102005, 155.0], [192.988998, 171.0], [201.112595, 472.0], [209.118896, 95.0], [210.998795, 60.0], [213.113495, 277.0], [214.993896, 88.0], [234.998901, 80.0], [242.987793, 75.0], [252.986694, 59.0], [262.995605, 95.0], [263.206085, 75.0], [283.002106, 225.0], [299.224701, 251.0], [302.981812, 412.0], [303.989288, 68.0], [307.161011, 62.0], [307.190002, 532.0], [322.990906, 366.0], [325.203308, 72.0], [342.98349, 274.0], [343.121094, 313.0], [343.212585, 575.0], [343.254791, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Glu-Cys (delta mass: 268.2042 Da; putative annotation: N/A; putative formula: C16H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:3437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323426", "EXTRACTSCAN": "1887", "SCANS": "1887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0920000000-c84799a24483310d02f6"}, "peaks": [[86.023697, 127.0], [88.0392, 14.0], [102.984901, 17.0], [120.011497, 171.0], [127.0504, 23.0], [127.0868, 130.0], [128.034393, 999.0], [153.066101, 80.0], [171.076904, 494.0], [179.0457, 20.0], [197.056107, 10.0], [213.033401, 17.0], [215.067093, 38.0], [231.044495, 78.0], [249.055099, 266.0], [267.197113, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,9-Dihydroxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one (delta mass: 310.1183 Da; putative annotation: N/A; putative formula: C12H23O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_RA6_01_2968:scan:376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323427", "EXTRACTSCAN": "1888", "SCANS": "1888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-6ffb6a1f501d1404f826"}, "peaks": [[196.089294, 17.0], [211.112595, 32.0], [227.103806, 11.0], [237.091095, 14.0], [240.080994, 93.0], [243.072098, 39.0], [255.101807, 281.0], [271.09079, 11.0], [299.093811, 999.0], [300.093811, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-N-(4-Acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (delta mass: 306.1542 Da; putative annotation: N/A; putative formula: C11H22N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_RA9_01_2971:scan:217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323428", "EXTRACTSCAN": "1889", "SCANS": "1889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0209000000-c3aa825fca8dee538160"}, "peaks": [[114.263901, 23.0], [134.031799, 19.0], [144.187698, 18.0], [148.049103, 38.0], [149.059494, 152.0], [190.056396, 41.0], [204.063004, 28.0], [263.14151, 23.0], [289.1185, 31.0], [290.129486, 17.0], [305.151703, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (delta mass: 710.4262 Da; putative annotation: N/A; putative formula: C40H62N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1051.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_GC5_01_3115:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323429", "EXTRACTSCAN": "1890", "SCANS": "1890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029000000-5fd672d18e644a2c20f7"}, "peaks": [[207.176193, 38.0], [235.207108, 13.0], [249.187302, 49.0], [251.166794, 135.0], [279.197113, 46.0], [297.209106, 18.0], [311.184113, 17.0], [320.997589, 12.0], [323.187714, 26.0], [339.182007, 75.0], [340.184509, 23.0], [341.199097, 999.0], [342.2034, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ilicicolin B (delta mass: 356.2308 Da; putative annotation: N/A; putative formula: C18H32N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.459000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E7_BE7_01_3273:scan:559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323430", "EXTRACTSCAN": "1891", "SCANS": "1891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-4f327e611b5d0d00a0ce"}, "peaks": [[84.880699, 13.0], [163.041, 65.0], [164.046906, 10.0], [175.038498, 16.0], [203.073196, 20.0], [217.087799, 22.0], [218.098694, 12.0], [355.228699, 999.0], [356.229004, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 298.0818 Da; putative annotation: N/A; putative formula: C10H19O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323431", "EXTRACTSCAN": "1892", "SCANS": "1892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-cf36e6cc7e26721ed43a"}, "peaks": [[57.034302, 10.0], [59.013599, 47.0], [71.013702, 69.0], [72.992996, 109.0], [75.008698, 11.0], [85.029404, 154.0], [89.024399, 51.0], [95.013802, 45.0], [99.008499, 15.0], [101.0243, 19.0], [103.0037, 41.0], [113.024399, 999.0], [115.003601, 38.0], [129.019501, 12.0], [131.035202, 43.0], [133.014297, 129.0], [154.996201, 24.0], [157.014297, 25.0], [158.037399, 41.0], [169.066299, 18.0], [170.0737, 11.0], [173.060699, 35.0], [175.024704, 324.0], [175.076096, 25.0], [185.097, 47.0], [193.035294, 125.0], [202.064102, 13.0], [215.017395, 18.0], [229.0867, 29.0], [297.076294, 11.0], [297.207703, 11.0], [405.1185, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 112.0045 Da; putative annotation: N/A; putative formula: CHN6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_83.83:scan:512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323432", "EXTRACTSCAN": "1893", "SCANS": "1893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-546b219149660e05da70"}, "peaks": [[119.047699, 12.0], [183.011505, 155.0], [184.018402, 25.0], [197.026306, 137.0], [198.035294, 23.0], [324.178406, 11.0], [325.183411, 999.0], [326.183502, 14.0], [339.20639, 12.0], [353.202087, 24.0], [355.192596, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 89.0456 Da; putative annotation: N/A; putative formula: C3H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323433", "EXTRACTSCAN": "1894", "SCANS": "1894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-93fc040b87b99c79d049"}, "peaks": [[59.012402, 286.0], [59.015701, 16.0], [71.012299, 158.0], [78.957497, 88.0], [80.778099, 11.0], [80.9636, 135.0], [85.028099, 15.0], [86.023201, 22.0], [87.007103, 18.0], [88.038803, 999.0], [89.022797, 319.0], [96.0075, 12.0], [96.967903, 32.0], [100.038696, 21.0], [101.022697, 89.0], [113.022903, 73.0], [113.031799, 12.0], [113.9095, 10.0], [119.033203, 114.0], [124.005501, 95.0], [131.033096, 16.0], [142.049103, 14.0], [143.033203, 23.0], [148.908295, 10.0], [149.026306, 29.0], [161.0439, 19.0], [167.036499, 77.0], [171.004395, 169.0], [178.016602, 25.0], [179.054092, 89.0], [268.013885, 11.0], [268.050293, 89.0], [268.084991, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 161.0478 Da; putative annotation: N/A; putative formula: C9H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060121:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323434", "EXTRACTSCAN": "1895", "SCANS": "1895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-27a6937df241364bd23e"}, "peaks": [[85.029503, 101.0], [95.013802, 72.0], [103.0037, 34.0], [113.024399, 999.0], [131.449203, 17.0], [131.470093, 15.0], [131.478195, 28.0], [131.486801, 23.0], [131.492706, 30.0], [131.497696, 20.0], [131.500702, 14.0], [131.505707, 15.0], [131.512497, 16.0], [131.532394, 11.0], [145.061005, 11.0], [157.013901, 17.0], [160.040207, 837.0], [175.024597, 956.0], [217.093399, 19.0], [245.091904, 19.0], [263.102692, 20.0], [292.130493, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methylpyrrole-2,4-dicarboxylic Acid (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab30_A5M_NEG_MS2_rep2:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323435", "EXTRACTSCAN": "1896", "SCANS": "1896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-2900000000-60410f355ed036a2678b"}, "peaks": [[80.050697, 349.0], [81.054001, 10.0], [94.0299, 17.0], [124.040604, 999.0], [125.043999, 33.0], [125.060898, 30.0], [168.030502, 544.0], [168.065506, 16.0], [169.033997, 25.0], [169.087494, 11.0], [212.020599, 132.0], [212.058502, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 5'-monophosphate (delta mass: 97.9748 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323436", "EXTRACTSCAN": "1897", "SCANS": "1897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2009000000-039df2671f7d0a7eb7f1"}, "peaks": [[78.959999, 98.0], [96.967499, 140.0], [138.985703, 41.0], [210.998596, 34.0], [279.042694, 48.0], [322.043213, 999.0], [420.121185, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Roquefortine C (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323437", "EXTRACTSCAN": "1898", "SCANS": "1898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0609000000-42aa3850cd26dae94703"}, "peaks": [[150.053406, 12.0], [176.0327, 13.0], [177.040802, 42.0], [189.041107, 106.0], [190.048798, 526.0], [191.056702, 28.0], [203.056793, 49.0], [318.100494, 17.0], [388.177887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((1-(4-Nitrobenzoyl)prolyl)amino)benzoic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323438", "EXTRACTSCAN": "1899", "SCANS": "1899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0589000000-4b20c76f863fe84bf6d7"}, "peaks": [[92.025597, 15.0], [92.049301, 46.0], [96.044098, 26.0], [121.028397, 11.0], [122.023499, 112.0], [136.039307, 157.0], [146.060104, 25.0], [151.026505, 145.0], [162.018799, 11.0], [163.0504, 64.0], [165.029602, 10.0], [166.013504, 27.0], [187.050903, 16.0], [191.046097, 14.0], [191.082001, 81.0], [215.082397, 21.0], [217.025497, 28.0], [219.077301, 769.0], [241.061707, 94.0], [245.056702, 110.0], [263.06601, 12.0], [291.114594, 10.0], [338.115204, 47.0], [382.104797, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 378.0936 Da; putative annotation: N/A; putative formula: C23H22O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN12a:scan:1815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323439", "EXTRACTSCAN": "1900", "SCANS": "1900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1109000000-a4c98df18edcff6fa730"}, "peaks": [[57.809601, 12.0], [59.012199, 45.0], [63.018101, 13.0], [71.012199, 56.0], [83.750504, 11.0], [88.682404, 14.0], [89.022697, 151.0], [96.958702, 36.0], [101.022797, 40.0], [103.535202, 13.0], [109.010696, 15.0], [113.0233, 40.0], [119.033302, 73.0], [131.033401, 16.0], [143.033798, 24.0], [156.980896, 19.0], [161.044403, 30.0], [179.055298, 113.0], [197.021606, 19.0], [200.159393, 13.0], [215.031693, 121.0], [315.009094, 15.0], [341.065704, 22.0], [341.108612, 818.0], [377.085297, 999.0], [590.998291, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 164.0831 Da; putative annotation: N/A; putative formula: C4H13N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:QC1:scan:5531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323440", "EXTRACTSCAN": "1901", "SCANS": "1901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9320000000-8d8a24d49036e502064c"}, "peaks": [[55.0173, 10.0], [57.0331, 82.0], [59.012402, 33.0], [71.012299, 34.0], [72.991402, 16.0], [75.007103, 13.0], [83.012299, 11.0], [84.019997, 41.0], [85.028, 999.0], [89.022797, 10.0], [92.109802, 12.0], [103.002197, 19.0], [111.0075, 19.0], [119.049004, 22.0], [129.018097, 88.0], [133.013199, 24.0], [147.028595, 59.0], [163.039093, 34.0], [191.018997, 262.0], [193.049805, 17.0], [209.029694, 419.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',4',6'-Trihydroxydihydrochalcone (delta mass: 161.834 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.916000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:20244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323441", "EXTRACTSCAN": "1902", "SCANS": "1902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190000000-c5cb5a92862bba2f56d2"}, "peaks": [[81.033096, 26.0], [83.012604, 12.0], [122.035896, 22.0], [125.023102, 75.0], [151.002396, 17.0], [169.064499, 11.0], [171.080597, 18.0], [173.059906, 28.0], [195.0811, 21.0], [213.0914, 130.0], [214.095505, 14.0], [239.070999, 55.0], [257.081787, 999.0], [258.085205, 126.0], [419.135712, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 228.8734 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.908000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:8891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323442", "EXTRACTSCAN": "1903", "SCANS": "1903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tc-2900000000-26dd12e44a4ddebd96b0"}, "peaks": [[61.9869, 529.0], [61.9902, 15.0], [81.033203, 20.0], [83.012398, 17.0], [102.947304, 32.0], [112.984398, 15.0], [123.0438, 218.0], [125.022903, 49.0], [146.937302, 39.0], [146.959106, 35.0], [163.950104, 80.0], [167.033905, 999.0], [174.9552, 68.0], [177.966293, 14.0], [190.927994, 30.0], [191.945404, 606.0], [191.9711, 11.0], [209.0439, 11.0], [259.933502, 70.0], [329.087708, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 278.1542 Da; putative annotation: N/A; putative formula: C9H24N6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_C_2_NEG_C18:scan:10701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323443", "EXTRACTSCAN": "1904", "SCANS": "1904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0970000000-121db2571dee407b520c"}, "peaks": [[56.631401, 10.0], [61.236698, 12.0], [61.8363, 11.0], [95.286499, 12.0], [107.050201, 34.0], [121.029404, 191.0], [127.112801, 322.0], [129.128494, 26.0], [134.037292, 764.0], [135.044998, 50.0], [147.008896, 73.0], [165.019394, 19.0], [205.160004, 44.0], [233.155701, 107.0], [237.1763, 12.0], [250.461502, 11.0], [277.145599, 999.0], [306.531891, 12.0], [394.266296, 16.0], [492.136902, 12.0], [555.4505, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 278.1884 Da; putative annotation: N/A; putative formula: C17H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:12742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323444", "EXTRACTSCAN": "1905", "SCANS": "1905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000m-9551000000-fd7ce0324219a06ec642"}, "peaks": [[50.183498, 71.0], [51.1049, 68.0], [52.815701, 72.0], [54.661098, 68.0], [57.740002, 78.0], [58.2799, 74.0], [58.442299, 81.0], [59.0131, 406.0], [59.289398, 88.0], [59.512402, 75.0], [59.843601, 78.0], [62.155602, 79.0], [67.659599, 77.0], [71.013298, 311.0], [73.028801, 98.0], [76.1754, 84.0], [81.553802, 79.0], [83.563599, 87.0], [87.0084, 518.0], [89.024101, 496.0], [99.008598, 117.0], [101.0243, 355.0], [112.985703, 159.0], [113.024498, 248.0], [119.034798, 109.0], [143.034805, 196.0], [154.448593, 95.0], [161.045593, 216.0], [169.013702, 115.0], [179.056396, 142.0], [191.861206, 93.0], [195.840897, 97.0], [213.407501, 112.0], [243.211807, 99.0], [249.186005, 999.0], [250.189804, 192.0], [263.202087, 125.0], [291.197113, 133.0], [295.227692, 156.0], [341.109314, 339.0], [344.671509, 88.0], [438.817688, 97.0], [507.212189, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 302.0418 Da; putative annotation: N/A; putative formula: C9H11N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:10441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323445", "EXTRACTSCAN": "1906", "SCANS": "1906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1249000000-76eb2191d26d44d41f07"}, "peaks": [[57.033699, 10.0], [71.013298, 18.0], [83.049797, 131.0], [91.9123, 12.0], [109.029503, 68.0], [109.1091, 10.0], [112.985397, 19.0], [121.029404, 167.0], [122.0326, 15.0], [128.037292, 10.0], [147.045105, 28.0], [150.196793, 10.0], [151.003601, 37.0], [151.680099, 12.0], [169.014206, 13.0], [179.071106, 28.0], [182.858093, 10.0], [205.086807, 521.0], [206.090103, 85.0], [213.055695, 81.0], [214.058899, 14.0], [217.086502, 13.0], [300.998993, 37.0], [301.0354, 57.0], [302.039307, 15.0], [313.106995, 14.0], [325.776489, 11.0], [326.94101, 12.0], [327.108398, 13.0], [327.123505, 999.0], [328.127014, 220.0], [329.128815, 13.0], [375.638092, 11.0], [442.747711, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 296.1892 Da; putative annotation: N/A; putative formula: C19H24N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:13222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323446", "EXTRACTSCAN": "1907", "SCANS": "1907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h09-8951000000-abe21adc7eb8a0a8bfae"}, "peaks": [[56.627602, 164.0], [59.013199, 490.0], [62.246399, 148.0], [62.784901, 140.0], [66.312798, 135.0], [68.906403, 140.0], [69.198601, 181.0], [71.013298, 307.0], [78.470901, 170.0], [80.910698, 154.0], [84.050598, 152.0], [89.024002, 810.0], [101.0242, 705.0], [105.147697, 166.0], [109.449203, 184.0], [112.985703, 300.0], [113.0242, 378.0], [119.034897, 257.0], [125.684998, 200.0], [129.361206, 171.0], [133.533096, 187.0], [173.118195, 203.0], [179.056305, 265.0], [196.575607, 173.0], [225.112, 170.0], [235.029099, 227.0], [244.002304, 229.0], [277.217285, 999.0], [278.221191, 249.0], [293.212799, 243.0], [301.883087, 187.0], [341.109192, 299.0], [424.955994, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aspergamide A (delta mass: 463.2407 Da; putative annotation: N/A; putative formula: C26H33N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C3_GC3_01_8414:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323447", "EXTRACTSCAN": "1908", "SCANS": "1908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0011900000-a8cf3bda60b059d63cc1"}, "peaks": [[131.033798, 13.0], [160.036102, 15.0], [163.049698, 15.0], [165.065598, 21.0], [186.053894, 15.0], [200.071304, 38.0], [201.074799, 12.0], [211.045898, 13.0], [214.050797, 26.0], [214.086502, 17.0], [228.063705, 29.0], [229.071503, 44.0], [230.082794, 12.0], [239.050003, 11.0], [242.079697, 15.0], [282.115295, 30.0], [334.08371, 13.0], [351.142792, 10.0], [376.127502, 25.0], [378.114807, 10.0], [380.162109, 72.0], [382.115509, 10.0], [393.133514, 15.0], [394.147308, 27.0], [418.213104, 17.0], [434.213806, 11.0], [444.191986, 73.0], [445.201599, 19.0], [462.203308, 999.0], [463.205902, 148.0], [923.466675, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 95.9974 Da; putative annotation: N/A; putative formula: C3N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323448", "EXTRACTSCAN": "1909", "SCANS": "1909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3900000000-2522625f76fb73fa6d6d"}, "peaks": [[74.0243, 15.0], [75.008301, 66.0], [78.958603, 441.0], [85.029099, 17.0], [94.980598, 75.0], [96.9599, 34.0], [96.969299, 14.0], [99.008598, 10.0], [110.985298, 999.0], [111.988503, 12.0], [129.019394, 68.0], [142.014297, 17.0], [147.029907, 11.0], [165.040405, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D10_Hand_swab_Tomato:scan:61", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323449", "EXTRACTSCAN": "1910", "SCANS": "1910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9300000000-afffd4a808a11300f070"}, "peaks": [[51.025799, 18.0], [54.6241, 15.0], [59.013302, 190.0], [68.146103, 17.0], [69.702103, 16.0], [71.0131, 163.0], [73.028603, 37.0], [75.008499, 999.0], [87.008499, 686.0], [89.024399, 373.0], [91.028603, 29.0], [96.959702, 90.0], [101.024597, 200.0], [101.745796, 19.0], [105.019997, 187.0], [113.024696, 82.0], [119.034897, 82.0], [128.035995, 24.0], [143.035202, 30.0], [161.046402, 138.0], [179.055695, 162.0], [220.082001, 19.0], [221.067001, 67.0], [317.194092, 20.0], [341.110687, 132.0], [371.120697, 39.0], [394.680298, 24.0], [399.158203, 21.0], [414.152008, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D1:scan:1183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323450", "EXTRACTSCAN": "1911", "SCANS": "1911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-4290800000-5607aa6d6b2ca9cfc109"}, "peaks": [[55.0182, 19.0], [59.013199, 111.0], [71.013397, 119.0], [73.029099, 47.0], [83.013496, 38.0], [85.029099, 63.0], [89.024002, 51.0], [91.917702, 13.0], [95.013702, 17.0], [99.008797, 24.0], [101.024399, 166.0], [101.030899, 17.0], [104.7827, 12.0], [111.008904, 18.0], [113.024597, 78.0], [119.035103, 16.0], [204.809601, 11.0], [285.165192, 10.0], [299.165405, 999.0], [341.511108, 10.0], [461.218201, 992.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 35.5011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000796:scan:2898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323451", "EXTRACTSCAN": "1912", "SCANS": "1912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1119000000-683518a0df7b8bfc657f"}, "peaks": [[59.012402, 33.0], [65.972603, 13.0], [65.974701, 44.0], [71.012398, 15.0], [89.023201, 80.0], [101.022903, 28.0], [113.023399, 19.0], [119.033997, 36.0], [161.044495, 30.0], [179.055603, 151.0], [197.020905, 31.0], [212.839493, 16.0], [215.032593, 186.0], [341.10849, 999.0], [377.087097, 521.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 453.3606 Da; putative annotation: N/A; putative formula: C30H47NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_G1:scan:2255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323452", "EXTRACTSCAN": "1913", "SCANS": "1913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9610000000-11175d7c31654e8ff031"}, "peaks": [[59.0131, 734.0], [71.013199, 703.0], [74.269798, 156.0], [74.601501, 176.0], [89.0242, 999.0], [89.028702, 197.0], [101.024498, 441.0], [104.748703, 169.0], [113.0252, 272.0], [119.034897, 379.0], [120.761002, 185.0], [155.518997, 164.0], [179.057098, 288.0], [190.741501, 171.0], [256.21109, 163.0], [277.748413, 186.0], [297.538086, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 316.1674 Da; putative annotation: N/A; putative formula: C19H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G4:scan:1090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323453", "EXTRACTSCAN": "1914", "SCANS": "1914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0109000000-d5877f412d3d90de56c6"}, "peaks": [[67.440002, 11.0], [121.576401, 13.0], [127.762802, 12.0], [147.081894, 22.0], [149.061096, 66.0], [168.303696, 11.0], [219.571198, 12.0], [219.659302, 12.0], [292.212311, 12.0], [315.1604, 999.0], [630.64447, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 138.0317 Da; putative annotation: N/A; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060082:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323454", "EXTRACTSCAN": "1915", "SCANS": "1915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1910000000-044cf313cbd0a2c7719e"}, "peaks": [[75.835999, 21.0], [82.209396, 23.0], [83.4655, 22.0], [83.974602, 22.0], [85.029404, 107.0], [85.548302, 20.0], [85.717796, 21.0], [86.834602, 23.0], [87.475502, 23.0], [94.021004, 24.0], [94.783401, 24.0], [95.013901, 137.0], [96.510696, 20.0], [98.6436, 24.0], [101.9431, 21.0], [104.779701, 20.0], [105.232101, 21.0], [113.024399, 999.0], [116.509697, 24.0], [130.760895, 20.0], [131.446701, 21.0], [131.476501, 60.0], [131.485596, 44.0], [131.494705, 40.0], [131.499496, 63.0], [131.506897, 70.0], [131.511093, 71.0], [131.519302, 48.0], [131.530701, 45.0], [131.540405, 31.0], [137.0242, 34.0], [163.965607, 25.0], [164.835403, 23.0], [175.024597, 587.0], [176.647598, 24.0], [185.920807, 23.0], [190.492905, 20.0], [196.698898, 26.0], [198.595993, 27.0], [209.156601, 26.0], [228.138, 22.0], [233.092804, 25.0], [269.05899, 53.0], [281.077515, 55.0], [292.468506, 24.0], [295.046204, 44.0], [295.128815, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 140.0464 Da; putative annotation: N/A; putative formula: C7H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_1_NEG_C18:scan:5357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323455", "EXTRACTSCAN": "1916", "SCANS": "1916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4490000000-52e9ae6364dd448ab1b0"}, "peaks": [[79.9571, 265.0], [80.964897, 264.0], [116.928398, 444.0], [132.045502, 84.0], [212.002899, 999.0], [220.028198, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptan-3-yl 2-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 113.9964 Da; putative annotation: N/A; putative formula: C5H-2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_GE5_01_8228:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323456", "EXTRACTSCAN": "1917", "SCANS": "1917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0220597000-7c2da29839b27fd5687c"}, "peaks": [[82.900299, 23.0], [101.024399, 32.0], [112.983902, 165.0], [113.0215, 41.0], [163.042496, 47.0], [292.866089, 41.0], [299.166809, 199.0], [321.144592, 54.0], [328.646515, 35.0], [443.198486, 48.0], [461.183289, 43.0], [461.213898, 139.0], [465.176514, 56.0], [483.205292, 327.0], [501.8237, 19.0], [593.258179, 999.0], [594.248718, 23.0], [596.065613, 32.0], [615.243774, 795.0], [616.248108, 115.0], [642.299194, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 198.0139 Da; putative annotation: N/A; putative formula: C12H6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_90LM_GW-4579-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run29:scan:3851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323457", "EXTRACTSCAN": "1918", "SCANS": "1918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0902000000-36e52b1b8e8575eaa1b2"}, "peaks": [[59.013199, 18.0], [71.013397, 57.0], [72.992699, 11.0], [87.008598, 41.0], [115.003601, 246.0], [175.024704, 999.0], [313.016602, 20.0], [373.038788, 263.0], [373.14801, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rutin - 40.0 eV (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D6_Tomato:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323458", "EXTRACTSCAN": "1919", "SCANS": "1919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0239002000-7324088874c35373aa2d"}, "peaks": [[107.013603, 19.0], [121.029404, 21.0], [151.003998, 126.0], [163.004395, 15.0], [169.014694, 14.0], [175.097397, 59.0], [178.998505, 71.0], [227.033798, 11.0], [243.030304, 34.0], [254.023193, 17.0], [255.029404, 161.0], [271.027405, 288.0], [272.032501, 18.0], [273.039795, 15.0], [283.024597, 10.0], [300.026611, 999.0], [301.034698, 388.0], [323.018188, 21.0], [609.149719, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyltyramine (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_35b_NEG:scan:1631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323459", "EXTRACTSCAN": "1920", "SCANS": "1920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-7930000000-2ca54d52a0a665fe1d0b"}, "peaks": [[58.024101, 17.0], [58.028801, 744.0], [70.028801, 347.0], [70.033203, 13.0], [72.008102, 78.0], [79.956497, 15.0], [86.023399, 13.0], [101.038498, 10.0], [104.049797, 11.0], [132.044601, 10.0], [148.076004, 20.0], [160.076202, 15.0], [161.060501, 57.0], [176.017303, 11.0], [176.069595, 38.0], [176.1073, 321.0], [178.086807, 999.0], [219.374695, 41.0], [219.8452, 12.0], [219.949097, 11.0], [220.007904, 11.0], [220.061493, 22.0], [220.078506, 10.0], [220.097595, 531.0], [220.137497, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 487.3661 Da; putative annotation: N/A; putative formula: C30H49NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "666.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_A6:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323460", "EXTRACTSCAN": "1921", "SCANS": "1921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-eba6f950ec0a1e062e13"}, "peaks": [[59.013199, 558.0], [61.519001, 114.0], [63.2691, 104.0], [63.732201, 117.0], [70.337196, 125.0], [71.013397, 516.0], [89.024101, 999.0], [91.915604, 151.0], [95.2883, 154.0], [101.0242, 234.0], [102.016403, 126.0], [113.024696, 277.0], [119.035301, 228.0], [128.144806, 152.0], [179.056702, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 2',3'-cyclic monophosphoric acid (delta mass: 106.0274 Da; putative annotation: N/A; putative formula: C4H2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3B:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323461", "EXTRACTSCAN": "1922", "SCANS": "1922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0902000000-7120c90ba29253d8220a"}, "peaks": [[105.019096, 11.0], [110.035599, 999.0], [110.039803, 24.0], [110.042, 22.0], [192.990295, 11.0], [304.033813, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 684.2322 Da; putative annotation: N/A; putative formula: C19H52N12O-1P4S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A2_728:scan:207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323462", "EXTRACTSCAN": "1923", "SCANS": "1923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9306000000-6e945534a107a7a015d0"}, "peaks": [[54.0303, 18.0], [55.639, 15.0], [59.012901, 501.0], [63.2164, 16.0], [71.013, 288.0], [71.3759, 16.0], [73.028801, 17.0], [73.117699, 17.0], [73.573303, 18.0], [75.982201, 16.0], [79.8992, 18.0], [80.188904, 19.0], [85.029099, 41.0], [87.0084, 29.0], [89.024002, 405.0], [89.077202, 17.0], [101.024101, 122.0], [113.024399, 126.0], [119.034897, 142.0], [125.024803, 20.0], [131.035004, 33.0], [143.035507, 32.0], [161.045303, 51.0], [179.056, 112.0], [200.845398, 21.0], [341.108887, 999.0], [341.151306, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 222.0734 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_E6_274:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323463", "EXTRACTSCAN": "1924", "SCANS": "1924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9324000000-f33585d83833e66ae56e"}, "peaks": [[50.133801, 126.0], [56.212002, 139.0], [59.0131, 563.0], [59.429401, 126.0], [61.845001, 140.0], [71.013298, 455.0], [76.417, 177.0], [79.697601, 140.0], [84.677399, 150.0], [89.024101, 999.0], [100.9804, 144.0], [101.024101, 245.0], [103.144897, 174.0], [107.484901, 170.0], [113.024597, 249.0], [179.056107, 332.0], [200.530807, 177.0], [212.047394, 192.0], [225.566299, 165.0], [254.459305, 170.0], [306.375305, 222.0], [319.063507, 175.0], [341.109314, 603.0], [393.850586, 187.0], [395.736389, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 380.2919 Da; putative annotation: N/A; putative formula: C23H40O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.499000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:4677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323464", "EXTRACTSCAN": "1925", "SCANS": "1925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0029000000-602d62b2560809ae648d"}, "peaks": [[179.108704, 61.0], [245.155594, 74.0], [255.233398, 13.0], [271.13559, 29.0], [277.218506, 48.0], [278.222198, 34.0], [279.234497, 53.0], [280.23819, 34.0], [289.145508, 43.0], [311.202698, 66.0], [313.218994, 114.0], [339.197906, 223.0], [357.208588, 999.0], [737.409119, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 251.1268 Da; putative annotation: N/A; putative formula: C12H17N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "592.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-3_NEG:scan:1068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323465", "EXTRACTSCAN": "1926", "SCANS": "1926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9664210000-2ac688da5a2e69f6fa01"}, "peaks": [[51.429798, 143.0], [58.512001, 145.0], [59.014, 999.0], [66.175499, 139.0], [71.014099, 411.0], [85.294197, 136.0], [89.024399, 976.0], [98.716904, 146.0], [101.025101, 374.0], [113.025002, 351.0], [119.035599, 320.0], [129.915604, 184.0], [162.136993, 192.0], [185.962997, 246.0], [187.113693, 435.0], [188.117004, 212.0], [205.124893, 532.0], [206.128006, 539.0], [226.430893, 160.0], [249.114395, 408.0], [250.117599, 481.0], [308.029907, 310.0], [309.040894, 427.0], [310.046204, 166.0], [327.053192, 461.0], [357.061188, 229.0], [429.083099, 179.0], [430.18161, 252.0], [438.101807, 178.0], [489.053986, 290.0], [503.295685, 185.0], [592.134521, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 358.3092 Da; putative annotation: N/A; putative formula: C22H38N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-3_NEG:scan:6157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323466", "EXTRACTSCAN": "1927", "SCANS": "1927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0029000000-200d95754c495192f3d2"}, "peaks": [[179.108597, 73.0], [191.1082, 10.0], [245.155807, 71.0], [255.2341, 40.0], [256.237305, 29.0], [271.13501, 30.0], [279.233795, 102.0], [280.23761, 83.0], [289.146088, 41.0], [295.207886, 15.0], [311.203094, 85.0], [313.218292, 126.0], [339.197601, 293.0], [357.208313, 999.0], [653.42511, 11.0], [715.514404, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 518.0736 Da; putative annotation: N/A; putative formula: C23H23N2O6PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "776.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4H:scan:867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323467", "EXTRACTSCAN": "1928", "SCANS": "1928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390000000-87d378d1a43bff738471"}, "peaks": [[96.959801, 39.0], [138.970306, 53.0], [168.981003, 15.0], [173.460495, 20.0], [198.991501, 295.0], [240.018295, 11.0], [258.028595, 999.0], [337.985504, 27.0], [517.06488, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 613.4939 Da; putative annotation: N/A; putative formula: C37H59N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "792.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:2922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323468", "EXTRACTSCAN": "1929", "SCANS": "1929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9502200000-4621517eec4d4c0817fb"}, "peaks": [[59.012199, 533.0], [66.2342, 199.0], [66.3041, 161.0], [70.533096, 148.0], [71.012299, 484.0], [89.022903, 999.0], [101.023102, 335.0], [113.022903, 219.0], [119.033798, 308.0], [125.0961, 182.0], [179.057007, 279.0], [194.353607, 203.0], [315.461487, 212.0], [349.351105, 205.0], [365.378204, 361.0], [438.617401, 208.0], [466.42569, 420.0], [590.467285, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 462.2264 Da; putative annotation: N/A; putative formula: C26H38O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097141_n:scan:1342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323469", "EXTRACTSCAN": "1930", "SCANS": "1930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-5370900000-f605299af0fd1415d91f"}, "peaks": [[59.012402, 166.0], [69.033203, 77.0], [71.012398, 60.0], [73.028, 35.0], [83.012497, 24.0], [85.027802, 47.0], [89.022903, 31.0], [95.048798, 171.0], [96.052399, 14.0], [101.023102, 109.0], [110.496803, 10.0], [111.007896, 17.0], [113.022797, 51.0], [119.033401, 18.0], [119.049004, 23.0], [121.028099, 11.0], [121.064598, 89.0], [147.080597, 30.0], [173.096207, 19.0], [299.165497, 876.0], [461.218903, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 219.09 Da; putative annotation: N/A; putative formula: C5H13N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV2_1:scan:2181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323470", "EXTRACTSCAN": "1931", "SCANS": "1931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m93-1952000000-ea24725b3ed8fbaf4d6d"}, "peaks": [[70.427299, 138.0], [74.023399, 94.0], [86.022903, 50.0], [87.353401, 33.0], [99.055603, 70.0], [128.034607, 658.0], [143.044693, 999.0], [146.044403, 80.0], [153.065994, 44.0], [160.005997, 393.0], [167.044998, 50.0], [177.032898, 157.0], [179.044998, 342.0], [183.152405, 39.0], [185.054993, 50.0], [197.055695, 116.0], [210.089096, 373.0], [230.297302, 43.0], [248.111496, 47.0], [254.077499, 592.0], [272.087097, 637.0], [273.090607, 60.0], [288.066406, 143.0], [306.078308, 808.0], [307.081787, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 59.9555 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV3_2:scan:567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323471", "EXTRACTSCAN": "1932", "SCANS": "1932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4009000000-26a0ab9086ccbd728230"}, "peaks": [[69.993698, 16.0], [78.957397, 563.0], [80.961899, 14.0], [96.9683, 168.0], [111.018501, 12.0], [134.046494, 56.0], [150.978806, 23.0], [158.924698, 14.0], [192.989899, 20.0], [211.002106, 69.0], [346.054108, 999.0], [347.0578, 281.0], [348.059601, 71.0], [368.040894, 25.0], [406.014496, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Echoside C (delta mass: 4.3809 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S067:scan:10007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323472", "EXTRACTSCAN": "1933", "SCANS": "1933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0341900000-0fe14d02080edb23b6d3"}, "peaks": [[113.020103, 89.0], [134.0513, 64.0], [175.020706, 73.0], [178.048798, 295.0], [255.136993, 133.0], [275.099609, 343.0], [276.132904, 137.0], [277.100891, 46.0], [347.066986, 207.0], [453.118713, 999.0], [455.067108, 178.0], [455.142487, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltyramine (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:3203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323473", "EXTRACTSCAN": "1934", "SCANS": "1934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-3890000000-96b1a6d209a51f3beaf9"}, "peaks": [[58.0299, 205.0], [79.957397, 88.0], [80.965202, 66.0], [88.040497, 20.0], [106.042603, 22.0], [130.087097, 14.0], [178.087402, 940.0], [216.107101, 23.0], [258.044312, 999.0], [258.117401, 29.0], [258.146606, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 68.0859 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_GE8_01_8231:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323474", "EXTRACTSCAN": "1935", "SCANS": "1935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-8f91a54fb7b8e992eed6"}, "peaks": [[142.086594, 72.0], [174.737198, 58.0], [206.174301, 81.0], [227.145905, 72.0], [270.992096, 31.0], [299.126709, 68.0], [303.19989, 47.0], [327.127014, 253.0], [342.1474, 260.0], [357.172913, 999.0], [361.015503, 88.0], [361.060303, 43.0], [381.232391, 56.0], [421.43811, 25.0], [424.681305, 48.0], [425.164612, 48.0], [425.242615, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 294.1785 Da; putative annotation: N/A; putative formula: C12H26N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1022.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_35_NEG_fotoquimica_escuro_controle3_30minTPP:scan:4009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323475", "EXTRACTSCAN": "1936", "SCANS": "1936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0030000910-2b394d0f1920bceeb912"}, "peaks": [[281.250092, 475.0], [282.250214, 50.0], [446.303192, 48.0], [446.322693, 20.0], [464.300598, 31.0], [464.318207, 23.0], [465.318298, 15.0], [728.556824, 999.0], [728.645996, 61.0], [729.552307, 185.0], [729.588074, 29.0], [872.52301, 113.0], [872.576172, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sebacic acid - 40.0 eV (delta mass: 134.058 Da; putative annotation: N/A; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:3839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323476", "EXTRACTSCAN": "1937", "SCANS": "1937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0692000000-0c9f55e057b53dfc67f4"}, "peaks": [[57.033199, 35.0], [69.448303, 24.0], [111.080101, 22.0], [137.095795, 10.0], [139.111496, 466.0], [151.059799, 13.0], [183.101593, 174.0], [201.112396, 999.0], [335.171814, 280.0], [335.208801, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU051452 Hydrochlorothiazide|6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.934000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_147:scan:2498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323477", "EXTRACTSCAN": "1938", "SCANS": "1938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr2-0090000000-8a6b12a77cd0e1e461d2"}, "peaks": [[50.0112, 18.0], [50.088699, 23.0], [50.0909, 26.0], [52.375099, 19.0], [53.020901, 21.0], [70.4049, 21.0], [70.528999, 19.0], [77.965302, 126.0], [87.702301, 20.0], [104.326698, 18.0], [136.894394, 25.0], [137.892502, 47.0], [139.908203, 32.0], [160.237198, 23.0], [204.9841, 715.0], [216.983704, 28.0], [231.995102, 61.0], [268.946014, 882.0], [295.956909, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 47.0011 Da; putative annotation: N/A; putative formula: HNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:1899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323478", "EXTRACTSCAN": "1939", "SCANS": "1939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2439000000-2bd5f1f3e063d600958e"}, "peaks": [[59.012402, 151.0], [61.9869, 15.0], [71.012299, 52.0], [87.007401, 12.0], [89.022903, 168.0], [101.023102, 61.0], [113.022797, 50.0], [119.033501, 94.0], [141.016098, 27.0], [142.018799, 30.0], [143.033905, 44.0], [149.044495, 12.0], [161.0448, 56.0], [179.055695, 321.0], [180.058701, 20.0], [279.232788, 22.0], [280.237305, 88.0], [283.265289, 225.0], [284.246704, 14.0], [284.267212, 207.0], [327.231995, 18.0], [328.236603, 35.0], [328.287292, 15.0], [341.108185, 999.0], [342.111206, 161.0], [388.156189, 107.0], [388.253601, 92.0], [388.301514, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 2',3'-cyclic monophosphoric acid (delta mass: 305.0425 Da; putative annotation: N/A; putative formula: C18H12NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3B:scan:856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323479", "EXTRACTSCAN": "1940", "SCANS": "1940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0904000000-8ee80cfe39c89ad0bc41"}, "peaks": [[67.0299, 12.0], [110.0355, 999.0], [110.039703, 21.0], [110.041397, 22.0], [110.043999, 10.0], [173.457901, 17.0], [192.990494, 13.0], [304.033691, 592.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323480", "EXTRACTSCAN": "1941", "SCANS": "1941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-8921000000-82c6de889854da8cfec5"}, "peaks": [[50.949402, 183.0], [55.891399, 205.0], [59.0131, 827.0], [65.896896, 180.0], [66.416496, 161.0], [71.013298, 929.0], [84.011902, 183.0], [85.028999, 202.0], [87.008904, 218.0], [89.0243, 544.0], [92.039497, 281.0], [92.044601, 428.0], [92.954697, 182.0], [97.476997, 190.0], [101.021797, 484.0], [113.015404, 212.0], [115.262604, 206.0], [116.059998, 999.0], [118.950897, 378.0], [119.0196, 427.0], [127.060997, 265.0], [139.684494, 216.0], [143.948196, 343.0], [146.948105, 526.0], [155.069702, 628.0], [171.945206, 312.0], [179.046204, 278.0], [200.933899, 218.0], [221.061005, 886.0], [255.132599, 338.0], [257.029785, 291.0], [332.966492, 265.0], [341.108612, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 35.9617 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_73_Pool_Hilic_neg-Pool:scan:1634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323481", "EXTRACTSCAN": "1942", "SCANS": "1942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003u-0379000000-7b02da1e98c7e580c9ca"}, "peaks": [[89.022598, 74.0], [101.027702, 83.0], [113.0261, 12.0], [115.003098, 25.0], [119.032501, 73.0], [119.041496, 26.0], [143.0354, 28.0], [147.028107, 19.0], [161.045105, 40.0], [161.053299, 20.0], [179.056198, 189.0], [202.074997, 56.0], [203.088501, 56.0], [258.962585, 25.0], [283.26709, 999.0], [341.112091, 181.0], [343.126892, 708.0], [379.075897, 23.0], [379.098297, 408.0], [379.174591, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 180.0629 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:4800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323482", "EXTRACTSCAN": "1943", "SCANS": "1943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-2236ff022b76373fbdd9"}, "peaks": [[73.028999, 53.0], [83.049797, 15.0], [93.034401, 112.0], [99.008698, 26.0], [99.045097, 14.0], [111.045197, 65.0], [129.019196, 13.0], [137.024399, 53.0], [143.035202, 13.0], [155.035095, 51.0], [173.045395, 999.0], [191.056107, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 68.9905 Da; putative annotation: N/A; putative formula: CN3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323483", "EXTRACTSCAN": "1944", "SCANS": "1944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-ff403daebdd80356d23b"}, "peaks": [[71.0131, 12.0], [73.028801, 155.0], [74.032097, 12.0], [81.033897, 15.0], [83.049599, 50.0], [85.0289, 29.0], [91.913002, 11.0], [93.034203, 472.0], [94.037498, 75.0], [99.008499, 87.0], [99.0448, 58.0], [109.029099, 14.0], [110.024597, 26.0], [111.044998, 317.0], [112.048401, 45.0], [125.024002, 21.0], [129.019104, 38.0], [137.0242, 139.0], [138.027695, 25.0], [143.034805, 54.0], [144.038193, 14.0], [153.019196, 41.0], [154.022202, 11.0], [155.034897, 161.0], [156.038193, 35.0], [169.013901, 23.0], [173.045303, 999.0], [174.048599, 181.0], [175.049896, 30.0], [200.056305, 14.0], [241.032806, 74.0], [242.036194, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 314.2437 Da; putative annotation: N/A; putative formula: C22H34O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "572.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_C_Lip_Neg:scan:1105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323484", "EXTRACTSCAN": "1945", "SCANS": "1945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-cd4d59f01993410fc71a"}, "peaks": [[144.0448, 180.0], [159.031799, 44.0], [170.060394, 140.0], [173.4039, 12.0], [214.158905, 17.0], [240.138107, 124.0], [241.145798, 42.0], [258.14859, 999.0], [259.151886, 18.0], [260.154785, 10.0], [273.135712, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 360.136 Da; putative annotation: N/A; putative formula: C23H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_77RZM_BESC-866-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run628:scan:3695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323485", "EXTRACTSCAN": "1946", "SCANS": "1946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0290000000-317fdac0663a24164e91"}, "peaks": [[112.985703, 19.0], [124.016602, 45.0], [139.0401, 22.0], [147.921799, 11.0], [152.011505, 326.0], [165.019394, 38.0], [173.060898, 29.0], [202.078796, 106.0], [202.095993, 27.0], [202.100693, 14.0], [210.068604, 38.0], [212.048004, 20.0], [238.063599, 132.0], [253.087097, 125.0], [256.074188, 50.0], [271.097595, 999.0], [271.113098, 11.0], [290.9487, 11.0], [359.128906, 31.0], [631.234497, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 179.8171 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.873000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T2-2-E037_IR002_337:scan:1893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323486", "EXTRACTSCAN": "1947", "SCANS": "1947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aei-9200000000-c40110f9567f8d0de18b"}, "peaks": [[58.004299, 52.0], [59.012199, 999.0], [71.012199, 932.0], [73.027603, 18.0], [78.917198, 278.0], [80.9151, 579.0], [83.012398, 18.0], [85.027802, 76.0], [87.007202, 55.0], [89.022697, 738.0], [95.0121, 47.0], [101.022797, 247.0], [113.022903, 270.0], [119.0336, 37.0], [131.0336, 49.0], [143.033707, 149.0], [149.0439, 16.0], [160.841599, 90.0], [161.044296, 65.0], [162.839493, 46.0], [179.054993, 256.0], [218.895706, 81.0], [220.893295, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_Blank007:scan:920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323487", "EXTRACTSCAN": "1948", "SCANS": "1948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-0a783967a5f14444da3c"}, "peaks": [[53.9193, 15.0], [55.918201, 14.0], [59.333599, 16.0], [61.634399, 15.0], [61.987099, 40.0], [77.617599, 19.0], [78.104797, 16.0], [79.9561, 17.0], [85.028198, 77.0], [87.0075, 154.0], [97.292702, 12.0], [111.0075, 675.0], [111.079697, 16.0], [112.010597, 23.0], [112.984299, 67.0], [129.018005, 43.0], [153.873901, 15.0], [163.927795, 34.0], [173.008194, 44.0], [186.021393, 47.0], [191.018906, 999.0], [191.033401, 22.0], [192.0224, 23.0], [192.9879, 21.0], [198.525101, 15.0], [204.050598, 15.0], [207.917801, 25.0], [224.4664, 15.0], [227.841003, 15.0], [230.011795, 26.0], [231.915405, 31.0], [245.077301, 15.0], [248.023102, 33.0], [275.167786, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 488.3495 Da; putative annotation: N/A; putative formula: C24H49N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096951_n:scan:2219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323488", "EXTRACTSCAN": "1949", "SCANS": "1949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9801000000-79009c9352929bdbaa1f"}, "peaks": [[56.179001, 114.0], [59.012402, 605.0], [65.391899, 118.0], [66.654198, 107.0], [71.012199, 507.0], [87.007301, 127.0], [89.022903, 999.0], [92.529198, 127.0], [101.022797, 356.0], [112.151703, 133.0], [113.023102, 236.0], [119.033897, 492.0], [125.095901, 329.0], [141.942703, 166.0], [171.101303, 151.0], [179.055298, 613.0], [195.916107, 161.0], [283.486206, 164.0], [339.202087, 252.0], [360.688293, 154.0], [656.140015, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N2,N2-Dimethylguanosine (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323489", "EXTRACTSCAN": "1950", "SCANS": "1950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0903000000-b06258c84ecf5715da3c"}, "peaks": [[54.149899, 23.0], [59.6134, 20.0], [97.633499, 25.0], [108.360901, 21.0], [133.013901, 104.0], [146.891296, 21.0], [160.833694, 24.0], [176.490295, 21.0], [178.059601, 17.0], [178.072403, 999.0], [178.088196, 41.0], [203.146606, 24.0], [229.426498, 24.0], [240.442001, 21.0], [257.036804, 24.0], [283.059601, 24.0], [301.690002, 21.0], [310.115601, 450.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Gly-Ile (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:6739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323490", "EXTRACTSCAN": "1951", "SCANS": "1951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0958000000-df31487c6e0b51ffaefb"}, "peaks": [[126.093697, 13.0], [129.105103, 49.0], [130.086807, 417.0], [139.084702, 84.0], [141.103699, 43.0], [143.118195, 349.0], [169.097794, 182.0], [220.036896, 20.0], [238.192307, 28.0], [256.203003, 626.0], [282.180786, 15.0], [300.19281, 999.0], [344.110901, 17.0], [344.216187, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 390.1219 Da; putative annotation: N/A; putative formula: C15H26N4O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323491", "EXTRACTSCAN": "1952", "SCANS": "1952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-9534000000-3c309e532f2f0a61fed1"}, "peaks": [[51.576698, 44.0], [55.0037, 40.0], [58.004902, 55.0], [59.0126, 775.0], [69.033302, 994.0], [70.036697, 54.0], [71.012497, 555.0], [72.033897, 46.0], [72.991798, 102.0], [80.570702, 52.0], [85.028397, 98.0], [89.023003, 661.0], [95.836197, 48.0], [101.023102, 260.0], [113.023399, 175.0], [119.033997, 251.0], [126.000298, 59.0], [163.171494, 49.0], [179.055099, 100.0], [181.076401, 998.0], [182.079102, 151.0], [217.076706, 68.0], [225.066406, 131.0], [243.055893, 62.0], [261.066895, 153.0], [261.104187, 82.0], [274.406097, 55.0], [275.082794, 421.0], [276.087311, 68.0], [285.105011, 79.0], [295.085785, 71.0], [313.098511, 182.0], [320.077301, 71.0], [345.12561, 71.0], [363.136902, 113.0], [389.114502, 999.0], [390.117615, 230.0], [417.977112, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 287.085 Da; putative annotation: N/A; putative formula: C21H9N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T3-1-E059_IR002_275:scan:5045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323492", "EXTRACTSCAN": "1953", "SCANS": "1953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-7e1c7a5894a1f84205df"}, "peaks": [[70.028198, 32.0], [71.023399, 11.0], [95.023399, 93.0], [111.018303, 28.0], [113.033997, 469.0], [114.017998, 226.0], [131.044601, 999.0], [166.052994, 351.0], [286.078308, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 320.0892 Da; putative annotation: N/A; putative formula: C16H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323493", "EXTRACTSCAN": "1954", "SCANS": "1954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-fbd418048bf0b74ff64e"}, "peaks": [[91.798599, 14.0], [133.028198, 26.0], [134.036194, 24.0], [135.044006, 49.0], [137.0233, 39.0], [139.038498, 13.0], [161.0233, 99.0], [178.026596, 22.0], [179.034103, 30.0], [192.041504, 13.0], [193.049698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU057654 Sulfanilamide|4-aminobenzenesulfonamide (delta mass: 235.0429 Da; putative annotation: N/A; putative formula: C10H11N3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE90:scan:3376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323494", "EXTRACTSCAN": "1955", "SCANS": "1955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-9210000000-ea9ce5ce6c7e792bb2ae"}, "peaks": [[50.828602, 108.0], [53.057499, 101.0], [53.898499, 90.0], [57.209, 88.0], [61.9701, 455.0], [63.962002, 347.0], [70.07, 91.0], [71.013496, 193.0], [73.002197, 95.0], [77.965202, 152.0], [78.973099, 490.0], [79.981003, 999.0], [93.960197, 212.0], [96.752403, 108.0], [103.830299, 96.0], [144.684296, 110.0], [145.861603, 106.0], [171.023499, 648.0], [211.721695, 196.0], [243.086105, 98.0], [253.075897, 115.0], [260.745087, 109.0], [330.437195, 100.0], [376.659088, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 27.9935 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079601:100324_neg_micropoll_18:scan:1976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323495", "EXTRACTSCAN": "1956", "SCANS": "1956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0900000000-6cfb29145227b8f90e7a"}, "peaks": [[102.780197, 269.0], [123.363998, 37.0], [137.0336, 49.0], [141.240204, 67.0], [142.958206, 40.0], [163.936996, 89.0], [167.333801, 59.0], [170.9832, 97.0], [174.949402, 235.0], [177.194504, 29.0], [178.789597, 139.0], [183.049393, 25.0], [191.195602, 35.0], [193.061005, 863.0], [194.038101, 67.0], [195.083801, 999.0], [196.954102, 59.0], [211.042496, 33.0], [221.115799, 106.0], [223.997192, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 422.0982 Da; putative annotation: N/A; putative formula: C19H24N2O3P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323496", "EXTRACTSCAN": "1957", "SCANS": "1957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-4900100000-b4ad7d98fccfcccafccb"}, "peaks": [[55.8564, 83.0], [59.012299, 166.0], [61.206799, 67.0], [68.996803, 91.0], [69.757301, 202.0], [69.761101, 165.0], [96.778, 200.0], [119.005203, 90.0], [122.035797, 198.0], [123.043602, 552.0], [137.023804, 94.0], [144.679306, 77.0], [151.038696, 999.0], [155.116699, 87.0], [179.410904, 76.0], [227.635895, 95.0], [372.18219, 83.0], [401.106415, 97.0], [403.121613, 170.0], [555.172302, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Phe (delta mass: 312.1484 Da; putative annotation: N/A; putative formula: C11H20N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_59NEG:scan:4610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323497", "EXTRACTSCAN": "1958", "SCANS": "1958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0209000000-db14ecb0af0c8d6eb225"}, "peaks": [[71.025703, 19.0], [91.056198, 29.0], [146.062607, 14.0], [147.0466, 60.0], [163.089401, 43.0], [164.073395, 71.0], [175.089493, 101.0], [250.126602, 20.0], [311.143585, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 154.1195 Da; putative annotation: N/A; putative formula: C10H18O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-root-S1_Run1057:scan:6069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323498", "EXTRACTSCAN": "1959", "SCANS": "1959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0900000000-cbe89dc9fbaa0f5d1022"}, "peaks": [[59.0131, 18.0], [71.013397, 27.0], [89.024101, 42.0], [101.0243, 51.0], [153.112396, 978.0], [163.061005, 21.0], [181.071701, 999.0], [335.191986, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RESORCINOL MONOACETATE (delta mass: 63.9619 Da; putative annotation: N/A; putative formula: O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_51:scan:1798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323499", "EXTRACTSCAN": "1960", "SCANS": "1960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2910000000-5ef966ef7e43cd733042"}, "peaks": [[57.034302, 26.0], [59.013599, 38.0], [65.039497, 69.0], [69.034897, 19.0], [71.013397, 27.0], [72.993103, 28.0], [73.029099, 40.0], [79.9571, 226.0], [85.029503, 24.0], [88.973701, 17.0], [91.018898, 34.0], [94.432098, 18.0], [107.049896, 82.0], [109.029198, 224.0], [109.065598, 54.0], [110.331497, 18.0], [113.060799, 24.0], [126.911598, 25.0], [127.075798, 66.0], [133.029099, 21.0], [135.008499, 72.0], [135.045105, 26.0], [143.901093, 27.0], [150.3853, 20.0], [151.039902, 999.0], [153.054993, 38.0], [153.092896, 21.0], [171.066101, 22.0], [171.102097, 34.0], [184.3367, 22.0], [198.9711, 22.0], [215.001801, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 272.0692 Da; putative annotation: D-(+)-Catechin - 40.0 eV; putative formula: C15H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323500", "EXTRACTSCAN": "1961", "SCANS": "1961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-8970100000-05c5acab6527bd38104a"}, "peaks": [[50.875, 92.0], [53.9589, 91.0], [59.012402, 682.0], [62.201599, 117.0], [71.012398, 562.0], [78.1632, 104.0], [79.130997, 98.0], [79.4394, 107.0], [89.023003, 999.0], [101.023102, 239.0], [113.023003, 315.0], [119.033501, 318.0], [119.690002, 121.0], [123.044197, 155.0], [125.023201, 196.0], [137.0233, 291.0], [143.0345, 132.0], [145.433395, 121.0], [151.038895, 313.0], [161.081406, 174.0], [165.018494, 150.0], [174.955093, 111.0], [179.0345, 194.0], [179.053894, 111.0], [180.569397, 111.0], [195.428101, 116.0], [205.049606, 129.0], [241.050995, 262.0], [245.082001, 294.0], [256.07489, 694.0], [271.097412, 795.0], [287.724091, 111.0], [289.072601, 477.0], [300.494904, 116.0], [406.787811, 119.0], [451.126892, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 260.2117 Da; putative annotation: Pinolenic acid; putative formula: C18H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:13197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323501", "EXTRACTSCAN": "1962", "SCANS": "1962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9631000000-629d3cf6f639ebcc5742"}, "peaks": [[51.090599, 26.0], [51.360001, 28.0], [59.0116, 53.0], [59.013, 679.0], [59.625999, 32.0], [66.399399, 29.0], [71.0131, 558.0], [71.438499, 31.0], [73.028702, 49.0], [77.220703, 29.0], [83.013298, 63.0], [85.028999, 93.0], [87.008202, 226.0], [89.023903, 999.0], [95.013702, 37.0], [101.024101, 340.0], [110.953697, 33.0], [112.895203, 32.0], [112.985603, 56.0], [113.0242, 419.0], [114.206703, 33.0], [119.034698, 423.0], [119.615997, 38.0], [125.0242, 45.0], [128.740494, 37.0], [131.035004, 43.0], [141.019501, 38.0], [143.034805, 170.0], [149.045197, 42.0], [160.932098, 39.0], [161.045593, 97.0], [179.056, 218.0], [251.215393, 36.0], [259.429108, 35.0], [277.21701, 970.0], [278.220886, 215.0], [300.259399, 35.0], [323.099213, 49.0], [341.108093, 191.0], [349.602386, 31.0], [385.563385, 35.0], [442.6521, 45.0], [551.860779, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 546.1887 Da; putative annotation: 4-(.beta.-D-Glucopyranosyloxy)benzyl 3-(.beta.-D-glucopyranosyloxy)-2-hydroxy-3-methylbutanoate; putative formula: C24H34O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323502", "EXTRACTSCAN": "1963", "SCANS": "1963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lkl-7913000000-906b8d15d3ae074cd697"}, "peaks": [[56.813499, 30.0], [59.0098, 68.0], [59.012501, 771.0], [64.027397, 34.0], [71.012497, 602.0], [73.028099, 55.0], [87.0075, 83.0], [89.023201, 999.0], [91.869698, 76.0], [95.012802, 48.0], [95.458504, 42.0], [97.028099, 46.0], [101.023201, 742.0], [112.735497, 40.0], [113.0233, 293.0], [119.033897, 426.0], [125.0233, 404.0], [127.378403, 43.0], [131.033997, 140.0], [136.016006, 46.0], [143.034393, 136.0], [157.7677, 42.0], [160.795807, 39.0], [161.045502, 200.0], [161.057602, 45.0], [175.076401, 62.0], [179.055801, 177.0], [189.055695, 51.0], [193.086502, 678.0], [219.065796, 67.0], [221.066605, 248.0], [245.067001, 52.0], [245.217407, 40.0], [263.077698, 141.0], [323.098907, 515.0], [369.098114, 911.0], [737.691589, 50.0], [807.642395, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 103.0582 Da; putative annotation: N/A; putative formula: C3H9N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:4426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323503", "EXTRACTSCAN": "1964", "SCANS": "1964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-2c580de9b830d1fa785e"}, "peaks": [[59.012402, 21.0], [59.012901, 36.0], [59.013302, 42.0], [59.013699, 29.0], [71.012001, 51.0], [71.012497, 125.0], [71.0131, 207.0], [71.013702, 249.0], [71.014198, 180.0], [71.014801, 99.0], [71.015404, 25.0], [73.027702, 23.0], [73.028297, 49.0], [73.0289, 78.0], [73.029503, 79.0], [73.030098, 50.0], [73.030602, 22.0], [85.028603, 34.0], [85.029297, 47.0], [85.030098, 39.0], [85.0308, 22.0], [89.023201, 45.0], [89.024002, 70.0], [89.024803, 65.0], [89.025597, 39.0], [101.022003, 53.0], [101.023003, 106.0], [101.023903, 161.0], [101.024902, 153.0], [101.025902, 96.0], [101.026802, 42.0], [102.053497, 71.0], [102.054497, 152.0], [102.055397, 239.0], [102.056396, 244.0], [102.057404, 157.0], [102.058403, 74.0], [163.059601, 36.0], [163.0616, 44.0], [163.063507, 32.0], [181.062103, 29.0], [181.064407, 114.0], [181.066696, 384.0], [181.069, 708.0], [181.071304, 999.0], [181.0737, 858.0], [181.076004, 520.0], [181.078293, 209.0], [181.080597, 58.0], [181.082901, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-U - 40.0 eV (delta mass: 164.0733 Da; putative annotation: N/A; putative formula: C4H12N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_NEG:scan:3210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323504", "EXTRACTSCAN": "1965", "SCANS": "1965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-d6a885fa594a5b46a3ef"}, "peaks": [[69.008202, 19.0], [69.008797, 29.0], [69.0093, 32.0], [69.009903, 25.0], [71.013, 18.0], [71.013603, 22.0], [71.014198, 20.0], [83.023697, 34.0], [83.024399, 60.0], [83.025101, 80.0], [83.025803, 64.0], [83.026604, 36.0], [85.029404, 20.0], [85.030197, 20.0], [96.019897, 25.0], [96.020699, 30.0], [96.021599, 25.0], [111.007401, 20.0], [111.008499, 22.0], [111.009598, 17.0], [113.022102, 21.0], [113.0233, 44.0], [113.024399, 67.0], [113.025497, 60.0], [113.026703, 37.0], [122.024002, 18.0], [122.025299, 15.0], [138.026794, 46.0], [138.028397, 123.0], [138.029907, 205.0], [138.031403, 232.0], [138.033005, 161.0], [138.0345, 85.0], [138.035995, 27.0], [139.002701, 23.0], [139.004303, 26.0], [139.005798, 21.0], [181.027496, 21.0], [181.0298, 109.0], [181.032104, 390.0], [181.034393, 717.0], [181.036697, 999.0], [181.039093, 842.0], [181.041397, 509.0], [181.043701, 202.0], [181.046005, 63.0], [181.048294, 28.0], [181.050598, 21.0], [342.049103, 16.0], [342.055115, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 83.9612 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323505", "EXTRACTSCAN": "1966", "SCANS": "1966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-8e5747ab19340f8a20d4"}, "peaks": [[56.008999, 18.0], [59.0135, 81.0], [59.016102, 17.0], [70.771103, 19.0], [71.013603, 77.0], [72.992996, 233.0], [73.029297, 40.0], [74.5672, 16.0], [85.029198, 54.0], [89.0242, 136.0], [89.714996, 18.0], [89.721001, 18.0], [92.061798, 31.0], [101.0242, 113.0], [103.003601, 181.0], [113.024399, 368.0], [129.019196, 35.0], [131.034805, 139.0], [132.000595, 20.0], [133.014297, 31.0], [157.014297, 38.0], [163.024796, 26.0], [175.024597, 50.0], [192.972702, 61.0], [193.035294, 999.0], [225.998795, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 202.1206 Da; putative annotation: N/A; putative formula: C10H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323506", "EXTRACTSCAN": "1967", "SCANS": "1967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-1c664125d52ea79351e2"}, "peaks": [[51.018299, 13.0], [51.673698, 13.0], [54.626801, 17.0], [59.0135, 34.0], [64.373703, 18.0], [71.013702, 68.0], [72.992897, 67.0], [80.262299, 16.0], [85.029404, 161.0], [86.1483, 18.0], [89.024399, 47.0], [92.062401, 19.0], [95.014, 37.0], [100.868599, 18.0], [101.024002, 35.0], [103.003799, 35.0], [113.024399, 999.0], [114.135498, 18.0], [115.2845, 17.0], [119.051903, 16.0], [129.019501, 25.0], [131.034897, 43.0], [133.014404, 161.0], [133.619202, 17.0], [159.063202, 19.0], [175.024704, 257.0], [201.113403, 184.0], [210.023804, 43.0], [377.146393, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [4,5-Dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (delta mass: 560.1157 Da; putative annotation: N/A; putative formula: C20H25N4O13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1119.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A3_GA3_01_3294:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323507", "EXTRACTSCAN": "1968", "SCANS": "1968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-0492230000-65bf23ed1728f98518eb"}, "peaks": [[87.5242, 12.0], [93.034103, 16.0], [94.969398, 13.0], [95.049103, 11.0], [117.037903, 18.0], [123.046204, 11.0], [125.025101, 193.0], [131.012695, 21.0], [134.406601, 12.0], [149.0224, 48.0], [159.043701, 17.0], [161.020905, 44.0], [165.022903, 25.0], [167.033905, 83.0], [168.045898, 12.0], [169.015198, 730.0], [175.003601, 105.0], [177.056702, 17.0], [193.016205, 89.0], [201.001495, 12.0], [203.037994, 15.0], [215.073807, 19.0], [217.0159, 29.0], [223.025894, 51.0], [225.062393, 16.0], [241.0495, 17.0], [243.065598, 51.0], [245.045898, 230.0], [248.736099, 22.0], [257.049194, 33.0], [261.068298, 12.0], [269.0466, 959.0], [270.050903, 76.0], [287.057007, 999.0], [288.061493, 42.0], [295.050812, 26.0], [299.057007, 18.0], [311.058594, 73.0], [313.058807, 13.0], [317.011108, 14.0], [317.066711, 294.0], [329.048004, 23.0], [389.09079, 187.0], [390.089386, 12.0], [407.098114, 750.0], [407.178101, 13.0], [408.100494, 81.0], [465.060608, 12.0], [559.111877, 825.0], [560.116882, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 168.0516 Da; putative annotation: N/A; putative formula: C3H4N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D3_NEG:scan:3932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323508", "EXTRACTSCAN": "1969", "SCANS": "1969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-dd00fcbea56f07ccbba4"}, "peaks": [[71.013199, 10.0], [75.008202, 116.0], [85.028801, 10.0], [87.008003, 23.0], [99.008102, 72.0], [129.0186, 219.0], [154.061096, 14.0], [167.020096, 18.0], [177.039398, 26.0], [195.050003, 999.0], [363.101105, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 338.1004 Da; putative annotation: N/A; putative formula: C11H15N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-ACR12b:scan:5596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323509", "EXTRACTSCAN": "1970", "SCANS": "1970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2490000000-e63abffc250f3c7f8a68"}, "peaks": [[57.032799, 13.0], [85.027901, 267.0], [85.064301, 20.0], [87.007103, 26.0], [113.059097, 14.0], [115.038399, 19.0], [129.018295, 32.0], [133.012695, 19.0], [147.028198, 19.0], [175.059906, 167.0], [191.018707, 273.0], [209.029404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-tryptophan CollisionEnergy:102040 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_F3_n:scan:19", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323510", "EXTRACTSCAN": "1971", "SCANS": "1971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2190000000-97653b0c8a16e5c71fe8"}, "peaks": [[58.0284, 25.0], [70.028397, 69.0], [72.044098, 12.0], [74.0233, 250.0], [98.0233, 47.0], [116.033997, 171.0], [116.049202, 47.0], [129.057297, 18.0], [130.065094, 13.0], [142.065201, 12.0], [159.091904, 13.0], [201.1026, 38.0], [203.082001, 499.0], [245.093094, 999.0], [267.075409, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 100.0159 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:4107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323511", "EXTRACTSCAN": "1972", "SCANS": "1972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9702000000-03e7c6e922ecfbadd2df"}, "peaks": [[55.625, 71.0], [59.013199, 483.0], [59.266201, 58.0], [59.870998, 56.0], [66.237503, 70.0], [69.117798, 96.0], [71.011597, 69.0], [71.013298, 456.0], [74.069298, 73.0], [85.286102, 78.0], [89.024101, 999.0], [90.438202, 78.0], [91.913498, 197.0], [93.445, 72.0], [101.0242, 260.0], [102.497498, 67.0], [104.677902, 66.0], [113.024399, 313.0], [119.034798, 365.0], [120.859398, 82.0], [143.034897, 145.0], [158.386398, 74.0], [161.0457, 118.0], [170.156601, 96.0], [179.056305, 302.0], [191.035004, 339.0], [192.928101, 81.0], [204.382797, 77.0], [318.937805, 79.0], [337.860504, 82.0], [341.108887, 357.0], [342.114594, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-phenylalanine (delta mass: 180.0626 Da; putative annotation: N/A; putative formula: C10H14O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:1579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323512", "EXTRACTSCAN": "1973", "SCANS": "1973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1970000000-5d858e77d92d8bd12786"}, "peaks": [[58.0298, 55.0], [70.029099, 29.0], [91.055298, 70.0], [103.055298, 36.0], [147.044601, 245.0], [164.071106, 892.0], [206.081696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 145.0527 Da; putative annotation: N/A; putative formula: C9H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323513", "EXTRACTSCAN": "1974", "SCANS": "1974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-5901000000-aad59b2caf566289ed12"}, "peaks": [[57.033798, 26.0], [59.013199, 386.0], [71.013298, 268.0], [72.992599, 533.0], [73.0289, 161.0], [75.008202, 74.0], [79.956902, 31.0], [80.964699, 11.0], [83.013298, 22.0], [85.029099, 329.0], [86.032501, 10.0], [87.0084, 40.0], [89.024101, 181.0], [95.013802, 73.0], [96.9599, 28.0], [97.065697, 177.0], [99.008698, 45.0], [101.0243, 164.0], [103.003601, 224.0], [106.980797, 28.0], [113.024498, 642.0], [114.028099, 22.0], [115.003502, 11.0], [115.0765, 181.0], [121.029602, 20.0], [124.0075, 98.0], [129.019501, 38.0], [131.035004, 110.0], [133.014404, 79.0], [134.061203, 131.0], [157.013504, 33.0], [158.951004, 25.0], [159.066299, 999.0], [160.040497, 46.0], [160.069702, 34.0], [160.842499, 20.0], [161.0439, 35.0], [162.056198, 10.0], [163.025101, 27.0], [163.039902, 24.0], [175.024597, 47.0], [178.050995, 430.0], [179.054398, 31.0], [193.0354, 294.0], [222.044601, 12.0], [337.111511, 38.0], [338.087799, 134.0], [338.127808, 503.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 264.2447 Da; putative annotation: N/A; putative formula: C18H32O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:7073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323514", "EXTRACTSCAN": "1975", "SCANS": "1975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0900000000-0fcc3cf2861e8bcf366f"}, "peaks": [[75.007401, 13.0], [78.958, 22.0], [87.538696, 10.0], [95.048897, 13.0], [105.033203, 19.0], [108.019997, 22.0], [121.028, 12.0], [122.035896, 127.0], [123.043602, 384.0], [151.038696, 999.0], [152.994598, 12.0], [343.94931, 12.0], [397.334015, 15.0], [433.27951, 23.0], [433.332489, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Aspartic acid - 40.0 eV (delta mass: 504.1722 Da; putative annotation: N/A; putative formula: C21H36N4O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "636.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:5605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323515", "EXTRACTSCAN": "1976", "SCANS": "1976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9700000000-f3120b32c1eb66b71406"}, "peaks": [[59.013401, 16.0], [59.013599, 15.0], [71.012703, 27.0], [71.013, 89.0], [71.013298, 175.0], [71.013603, 263.0], [71.013802, 251.0], [71.014099, 158.0], [71.014397, 72.0], [71.014702, 18.0], [72.008301, 16.0], [72.008598, 29.0], [72.008904, 41.0], [72.009201, 35.0], [72.009499, 21.0], [78.958702, 21.0], [78.959, 29.0], [78.959297, 22.0], [88.038498, 17.0], [88.038902, 40.0], [88.0392, 135.0], [88.039597, 417.0], [88.040001, 737.0], [88.040398, 999.0], [88.040802, 820.0], [88.041199, 489.0], [88.041603, 181.0], [88.042, 47.0], [88.042397, 15.0], [114.018997, 22.0], [114.019501, 31.0], [114.020103, 28.0], [114.020699, 17.0], [115.002098, 39.0], [115.002701, 89.0], [115.003304, 144.0], [115.003899, 156.0], [115.004501, 105.0], [115.005096, 54.0], [115.0056, 15.0], [132.026794, 16.0], [132.027496, 45.0], [132.028198, 159.0], [132.029007, 428.0], [132.029694, 718.0], [132.030396, 882.0], [132.031097, 655.0], [132.031799, 371.0], [132.032593, 116.0], [132.033295, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:1 (delta mass: 786.6634 Da; putative annotation: N/A; putative formula: C44H90N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1559.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S06:scan:3769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323516", "EXTRACTSCAN": "1977", "SCANS": "1977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0039020400-498da272b1295639e842"}, "peaks": [[140.012207, 37.0], [168.042892, 13.0], [173.247498, 11.0], [196.037796, 28.0], [255.233597, 11.0], [281.248993, 91.0], [283.264587, 369.0], [284.268188, 11.0], [300.944092, 12.0], [300.98761, 11.0], [309.280792, 999.0], [310.283691, 41.0], [311.296387, 90.0], [337.311707, 13.0], [480.309814, 24.0], [771.640076, 48.0], [772.587097, 512.0], [773.591675, 45.0], [1559.249268, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Octanedioic acid CollisionEnergy:102040 (delta mass: 412.3713 Da; putative annotation: N/A; putative formula: C22H48N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.453000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:4209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323517", "EXTRACTSCAN": "1978", "SCANS": "1978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-a06fc53fc84cb96f4c77"}, "peaks": [[57.033798, 40.0], [83.050201, 99.0], [109.066597, 29.0], [111.081802, 999.0], [125.097397, 74.0], [129.092102, 34.0], [173.082199, 960.0], [187.098206, 66.0], [585.454529, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 18.0806 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:1092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323518", "EXTRACTSCAN": "1979", "SCANS": "1979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1900000000-0ac04155869b434414ee"}, "peaks": [[72.992996, 127.0], [73.029404, 74.0], [85.029404, 304.0], [99.008698, 17.0], [101.024399, 21.0], [103.040001, 10.0], [111.008698, 999.0], [117.019302, 232.0], [129.019302, 176.0], [154.998596, 245.0], [173.009003, 435.0], [191.019699, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 342.1088 Da; putative annotation: N/A; putative formula: C13H27O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323519", "EXTRACTSCAN": "1980", "SCANS": "1980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-1900000000-fb11b4fe35ba3bdffee1"}, "peaks": [[59.0131, 25.0], [71.013298, 13.0], [75.008202, 148.0], [85.029099, 12.0], [87.008301, 22.0], [89.024101, 51.0], [96.969398, 18.0], [99.008598, 23.0], [101.0242, 12.0], [105.019203, 18.0], [110.984703, 11.0], [113.024597, 15.0], [117.019302, 26.0], [129.019302, 72.0], [135.029907, 999.0], [136.033096, 50.0], [147.029907, 22.0], [165.040298, 810.0], [166.0439, 51.0], [191.056107, 49.0], [192.059601, 23.0], [195.051102, 23.0], [297.082611, 25.0], [360.28299, 11.0], [426.478485, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 60.0203 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-rf:scan:3848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323520", "EXTRACTSCAN": "1981", "SCANS": "1981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-ee767bb58691bd4d46b4"}, "peaks": [[41.995201, 11.0], [43.0187, 11.0], [44.008801, 11.0], [44.997898, 13.0], [55.021301, 25.0], [58.0271, 38.0], [58.8339, 25.0], [59.009701, 999.0], [59.328602, 11.0], [59.455299, 11.0], [59.641899, 11.0], [60.012501, 11.0], [60.5406, 11.0], [60.7146, 11.0], [61.7771, 11.0], [61.984901, 25.0], [64.082603, 11.0], [71.008202, 63.0], [72.004097, 13.0], [72.131798, 11.0], [72.997398, 13.0], [75.741203, 11.0], [81.0261, 11.0], [82.027298, 11.0], [83.0103, 51.0], [84.001801, 11.0], [86.015404, 11.0], [88.005402, 11.0], [89.019501, 208.0], [89.518799, 11.0], [99.010002, 11.0], [100.036301, 344.0], [100.375298, 11.0], [100.712097, 13.0], [101.021202, 121.0], [101.328003, 11.0], [101.4412, 11.0], [112.034401, 13.0], [118.667702, 13.0], [119.029297, 173.0], [142.050598, 13.0], [159.887695, 11.0], [164.064102, 11.0], [171.978897, 11.0], [173.067993, 11.0], [176.076202, 11.0], [179.505493, 11.0], [189.033997, 11.0], [190.800293, 11.0], [262.179993, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 140.0833 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323521", "EXTRACTSCAN": "1982", "SCANS": "1982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9430000000-8d09ef4fd0f7fd864cb2"}, "peaks": [[55.017399, 11.0], [57.0331, 26.0], [58.004501, 30.0], [59.012501, 945.0], [59.015701, 16.0], [69.033203, 19.0], [71.012497, 556.0], [71.048698, 37.0], [72.991699, 67.0], [73.027802, 10.0], [74.348999, 10.0], [82.187798, 10.0], [83.012604, 19.0], [85.028099, 98.0], [87.007301, 35.0], [89.023003, 999.0], [91.798897, 28.0], [93.069504, 29.0], [95.012497, 51.0], [101.023003, 319.0], [113.023102, 255.0], [119.0336, 270.0], [122.059502, 18.0], [131.0336, 11.0], [135.044006, 21.0], [139.075195, 395.0], [147.055695, 42.0], [158.097198, 18.0], [174.091705, 26.0], [181.5159, 10.0], [201.075104, 13.0], [201.102402, 809.0], [213.102997, 17.0], [231.113297, 30.0], [245.092697, 97.0], [275.104004, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 271.1499 Da; putative annotation: N/A; putative formula: C8H17N9O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323522", "EXTRACTSCAN": "1983", "SCANS": "1983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9280000000-8461779e45087940b3a7"}, "peaks": [[57.033298, 24.0], [58.004799, 13.0], [59.012501, 999.0], [60.0159, 98.0], [71.012497, 171.0], [72.0158, 25.0], [72.991699, 24.0], [85.028198, 33.0], [87.007401, 12.0], [89.023003, 315.0], [90.026398, 53.0], [95.012497, 15.0], [99.0438, 111.0], [100.047203, 29.0], [101.023102, 133.0], [102.026398, 26.0], [113.023201, 91.0], [114.026703, 21.0], [119.033699, 102.0], [120.037003, 21.0], [125.023399, 12.0], [135.044006, 26.0], [137.023102, 20.0], [151.002899, 11.0], [165.127304, 35.0], [166.130798, 41.0], [168.005493, 23.0], [190.130905, 16.0], [207.138397, 91.0], [208.141693, 110.0], [209.117599, 282.0], [210.121094, 278.0], [225.1492, 59.0], [226.152603, 85.0], [251.128693, 46.0], [252.132004, 65.0], [269.139313, 313.0], [270.1427, 486.0], [450.205811, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 324.0842 Da; putative annotation: N/A; putative formula: C15H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:1494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323523", "EXTRACTSCAN": "1984", "SCANS": "1984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0900000000-ad1a6dd3f6385ae5078b"}, "peaks": [[57.034, 17.0], [59.013302, 13.0], [61.987598, 12.0], [71.013199, 12.0], [81.034203, 60.0], [83.013702, 31.0], [97.029999, 12.0], [104.573799, 11.0], [123.045197, 516.0], [125.0243, 125.0], [133.029694, 65.0], [134.036499, 11.0], [135.045303, 61.0], [151.003494, 22.0], [161.024704, 116.0], [167.035004, 999.0], [179.035004, 18.0], [181.050095, 13.0], [191.034897, 54.0], [205.441101, 11.0], [221.045105, 15.0], [239.035904, 11.0], [276.422089, 11.0], [277.048615, 10.0], [305.04541, 23.0], [311.167297, 24.0], [323.080688, 56.0], [491.118988, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine monophosphate (delta mass: 97.9771 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1701_Naive_liver_P79_20200815124715:scan:122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323524", "EXTRACTSCAN": "1985", "SCANS": "1985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-9223000000-8e77d814751ee4931da8"}, "peaks": [[52.9753, 80.0], [53.637501, 74.0], [65.295197, 76.0], [71.1772, 97.0], [72.380898, 78.0], [72.597, 78.0], [78.954803, 999.0], [91.166298, 77.0], [96.968903, 293.0], [134.0466, 211.0], [151.391495, 82.0], [163.046494, 81.0], [168.165207, 79.0], [197.968903, 90.0], [211.001495, 599.0], [336.923309, 102.0], [346.056396, 536.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Carnosine (delta mass: 248.0889 Da; putative annotation: N/A; putative formula: C14H18P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1E:scan:4264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323525", "EXTRACTSCAN": "1986", "SCANS": "1986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0690000000-0f8ef6510eace0c8b70d"}, "peaks": [[88.040199, 33.0], [93.045403, 13.0], [110.072197, 220.0], [127.050797, 19.0], [154.061996, 388.0], [163.098801, 67.0], [173.460297, 18.0], [181.108795, 21.0], [225.099106, 999.0], [225.110001, 13.0], [473.187805, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 523.3648 Da; putative annotation: N/A; putative formula: C25H53N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_V:scan:1862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323526", "EXTRACTSCAN": "1987", "SCANS": "1987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190200000-5ece5c4db1502aaf714c"}, "peaks": [[78.958603, 17.0], [112.985802, 51.0], [140.011795, 21.0], [146.923798, 11.0], [196.038193, 142.0], [214.049805, 11.0], [283.264496, 999.0], [284.267914, 86.0], [389.205597, 11.0], [480.309814, 303.0], [481.311615, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Tyr (delta mass: 262.1317 Da; putative annotation: N/A; putative formula: C14H18N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:17_b2t2_blank:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323527", "EXTRACTSCAN": "1988", "SCANS": "1988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0590000000-d08850b89397a0aa6ed3"}, "peaks": [[71.7258, 47.0], [113.071198, 120.0], [119.0495, 71.0], [129.102295, 338.0], [129.111496, 35.0], [134.154495, 27.0], [141.037094, 30.0], [163.039001, 68.0], [180.065994, 136.0], [187.1091, 54.0], [249.161301, 127.0], [261.125092, 264.0], [293.151215, 999.0], [387.348511, 29.0], [512.060974, 29.0], [545.112671, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 304.2409 Da; putative annotation: N/A; putative formula: C20H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ127_neg_1:scan:3616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323528", "EXTRACTSCAN": "1989", "SCANS": "1989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022k-9600300000-333de4723a367d80a0a3"}, "peaks": [[59.012798, 473.0], [71.012802, 372.0], [72.992203, 627.0], [73.028397, 139.0], [75.007698, 204.0], [79.956299, 70.0], [80.915901, 97.0], [80.922302, 52.0], [85.028503, 393.0], [87.007599, 216.0], [89.023499, 217.0], [95.013, 59.0], [96.959, 139.0], [99.008003, 71.0], [100.340698, 43.0], [101.023201, 156.0], [102.891701, 46.0], [103.002602, 198.0], [111.044601, 63.0], [113.0233, 687.0], [113.059998, 48.0], [126.904503, 66.0], [129.018707, 73.0], [131.034393, 106.0], [133.013702, 109.0], [171.982407, 107.0], [175.024307, 96.0], [193.0354, 299.0], [225.205795, 100.0], [276.119904, 53.0], [364.802094, 53.0], [497.180115, 141.0], [497.279785, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 358.2148 Da; putative annotation: N/A; putative formula: C15H30N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096849_n:scan:1329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323529", "EXTRACTSCAN": "1990", "SCANS": "1990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9400000000-65e3d9a2157b48cad2e4"}, "peaks": [[57.032902, 119.0], [59.012402, 999.0], [60.905102, 144.0], [66.027298, 132.0], [67.3675, 137.0], [67.398598, 132.0], [71.012398, 746.0], [71.230499, 113.0], [74.624298, 128.0], [74.640099, 132.0], [75.007202, 181.0], [88.160599, 152.0], [89.023201, 997.0], [89.166, 137.0], [101.023102, 296.0], [101.506699, 173.0], [113.0233, 339.0], [119.0336, 315.0], [165.054596, 179.0], [167.034393, 156.0], [179.055298, 379.0], [190.576904, 172.0], [250.324097, 195.0], [353.553711, 192.0], [399.374908, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 230.1243 Da; putative annotation: N/A; putative formula: C14H18N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A15M_Neg_MS2_rep2:scan:1947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323530", "EXTRACTSCAN": "1991", "SCANS": "1991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0904100000-e81ce64135c7bf3fb8b2"}, "peaks": [[59.013802, 13.0], [73.029503, 25.0], [135.045197, 349.0], [161.024399, 24.0], [179.034897, 999.0], [180.0383, 13.0], [193.050598, 20.0], [202.078796, 37.0], [245.154694, 12.0], [289.144714, 17.0], [289.181, 13.0], [321.170685, 13.0], [333.134613, 17.0], [333.170807, 14.0], [365.160706, 30.0], [365.197205, 29.0], [373.092804, 632.0], [374.096405, 21.0], [377.123993, 13.0], [409.116089, 13.0], [409.150696, 98.0], [409.187012, 123.0], [409.222992, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 124.069 Da; putative annotation: N/A; putative formula: C11H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E6_509:scan:1164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323531", "EXTRACTSCAN": "1992", "SCANS": "1992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9400000000-bc405aa587f4a2007c32"}, "peaks": [[56.030399, 27.0], [58.43, 29.0], [59.013, 999.0], [59.016102, 38.0], [60.0434, 31.0], [67.098503, 30.0], [70.450302, 30.0], [71.0131, 555.0], [84.1567, 31.0], [85.028999, 65.0], [87.3908, 34.0], [89.023903, 980.0], [95.013496, 34.0], [101.0242, 259.0], [113.024399, 244.0], [114.936302, 46.0], [119.034698, 418.0], [137.345093, 34.0], [143.035004, 98.0], [149.045593, 49.0], [161.045395, 66.0], [179.056198, 298.0], [262.598389, 34.0], [299.459686, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 169.9972 Da; putative annotation: N/A; putative formula: C6H6N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:2228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323532", "EXTRACTSCAN": "1993", "SCANS": "1993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-5490000000-8fecc268890ff295db55"}, "peaks": [[78.959999, 129.0], [96.969704, 999.0], [138.981506, 171.0], [168.995193, 73.0], [199.000107, 609.0], [211.003494, 375.0], [228.285706, 51.0], [229.011597, 846.0], [259.0242, 614.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 139.9905 Da; putative annotation: N/A; putative formula: C2N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD5-0803-NEG:scan:1785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323533", "EXTRACTSCAN": "1994", "SCANS": "1994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-4291000000-4adec0d06f5cbd75ba41"}, "peaks": [[78.960602, 128.0], [96.971298, 731.0], [116.927902, 49.0], [138.982498, 152.0], [158.930496, 38.0], [168.997894, 59.0], [199.003006, 192.0], [214.109207, 89.0], [229.015594, 206.0], [230.027893, 23.0], [230.107803, 69.0], [241.013107, 458.0], [259.028107, 999.0], [301.037598, 250.0], [399.028107, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 281.9733 Da; putative annotation: N/A; putative formula: C5H6N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:1521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323534", "EXTRACTSCAN": "1995", "SCANS": "1995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-1193080000-9a6dbef091c4810eb522"}, "peaks": [[78.958702, 24.0], [96.968803, 138.0], [138.982101, 30.0], [168.989105, 53.0], [198.916504, 40.0], [199.000397, 107.0], [216.927094, 47.0], [240.928894, 15.0], [241.007202, 24.0], [259.02179, 931.0], [288.950806, 20.0], [300.951813, 19.0], [360.970886, 379.0], [481.016998, 22.0], [505.007904, 11.0], [523.00177, 11.0], [541.032227, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 159.9795 Da; putative annotation: N/A; putative formula: C8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:5397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323535", "EXTRACTSCAN": "1996", "SCANS": "1996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-34d182ef2a941ebddf60"}, "peaks": [[57.026199, 24.0], [65.169899, 26.0], [70.021103, 23.0], [71.013, 37.0], [75.008102, 43.0], [75.313904, 25.0], [78.063499, 27.0], [85.0289, 29.0], [91.912399, 55.0], [93.034203, 30.0], [98.044502, 30.0], [98.316299, 23.0], [99.0084, 81.0], [104.061203, 25.0], [111.008499, 32.0], [113.024597, 43.0], [113.726402, 26.0], [121.029404, 68.0], [127.641899, 24.0], [129.019302, 88.0], [134.4832, 26.0], [137.024002, 42.0], [138.031906, 29.0], [147.045502, 25.0], [147.538605, 25.0], [149.024094, 397.0], [150.027893, 26.0], [153.019302, 36.0], [159.0298, 49.0], [160.848206, 23.0], [163.039795, 37.0], [173.045197, 418.0], [178.811401, 26.0], [179.035095, 43.0], [179.070999, 261.0], [181.050598, 74.0], [181.875397, 25.0], [191.034698, 122.0], [192.039597, 28.0], [195.050797, 999.0], [197.378403, 24.0], [199.837402, 28.0], [205.050705, 103.0], [206.053894, 40.0], [235.024597, 126.0], [249.040604, 68.0], [250.907196, 29.0], [293.030304, 55.0], [294.033997, 31.0], [311.040802, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 256.1097 Da; putative annotation: N/A; putative formula: C16H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_D:scan:1439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323536", "EXTRACTSCAN": "1997", "SCANS": "1997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-67367042554308098564"}, "peaks": [[72.007599, 77.0], [118.064903, 14.0], [119.015503, 31.0], [128.0495, 42.0], [131.036301, 23.0], [144.044205, 170.0], [146.059998, 390.0], [147.063293, 13.0], [172.039505, 67.0], [190.050293, 999.0], [191.054001, 47.0], [202.053696, 48.0], [207.076996, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 122.0365 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323537", "EXTRACTSCAN": "1998", "SCANS": "1998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3901100000-74827e85cf9b0554353f"}, "peaks": [[59.012402, 444.0], [65.653397, 29.0], [71.012497, 332.0], [75.328598, 27.0], [80.387001, 27.0], [87.007202, 65.0], [89.022903, 816.0], [96.121101, 25.0], [101.023102, 308.0], [113.023201, 303.0], [116.9272, 51.0], [117.926903, 46.0], [118.925201, 117.0], [119.033501, 372.0], [121.028, 999.0], [122.023399, 927.0], [125.023201, 168.0], [129.430603, 27.0], [131.0336, 62.0], [141.422104, 34.0], [143.033295, 202.0], [148.989807, 49.0], [154.946198, 46.0], [155.946503, 38.0], [156.943298, 138.0], [161.044403, 175.0], [179.054993, 480.0], [184.990402, 37.0], [203.000107, 50.0], [221.011902, 55.0], [280.978088, 32.0], [282.976593, 319.0], [300.987793, 205.0], [341.108307, 777.0], [365.647797, 31.0], [403.030609, 43.0], [445.033203, 192.0], [463.042389, 723.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 131.0937 Da; putative annotation: N/A; putative formula: C6H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:7323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323538", "EXTRACTSCAN": "1999", "SCANS": "1999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01sc-6902000000-8985117c757b25427ebb"}, "peaks": [[59.012402, 459.0], [67.136398, 63.0], [71.012398, 382.0], [73.028099, 17.0], [87.007301, 41.0], [89.022903, 999.0], [95.012299, 11.0], [101.022903, 307.0], [113.023003, 323.0], [119.0336, 470.0], [130.085999, 551.0], [131.0336, 94.0], [143.033707, 183.0], [149.044495, 71.0], [161.044205, 191.0], [179.054993, 650.0], [341.10849, 887.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_02:scan:3360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323539", "EXTRACTSCAN": "2000", "SCANS": "2000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2920000000-f480474e843b71f2836e"}, "peaks": [[59.0126, 244.0], [71.012604, 48.0], [116.049599, 104.0], [142.065399, 43.0], [144.081207, 27.0], [159.893097, 37.0], [160.891907, 19.0], [188.071304, 999.0], [221.842407, 28.0], [223.839401, 21.0], [242.816696, 20.0], [243.815598, 13.0], [259.819305, 42.0], [260.093201, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 347.1542 Da; putative annotation: N/A; putative formula: C15H23N7O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_4:scan:1974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323540", "EXTRACTSCAN": "2001", "SCANS": "2001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-7900000000-40a5607dfdb6580077e5"}, "peaks": [[51.353901, 18.0], [53.104698, 23.0], [56.640598, 23.0], [59.009998, 570.0], [64.241203, 26.0], [71.009598, 293.0], [74.2995, 26.0], [85.024803, 53.0], [89.019402, 559.0], [89.024597, 36.0], [96.955002, 31.0], [101.019096, 188.0], [108.386497, 31.0], [110.947197, 24.0], [111.755501, 28.0], [113.0186, 103.0], [115.770103, 30.0], [119.029198, 252.0], [131.343506, 23.0], [143.028397, 107.0], [161.038498, 167.0], [163.105301, 106.0], [179.048203, 999.0], [179.062805, 47.0], [213.266296, 27.0], [254.957199, 28.0], [318.159393, 103.0], [482.543915, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 57.0033 Da; putative annotation: N/A; putative formula: C2H3NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_1:scan:694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323541", "EXTRACTSCAN": "2002", "SCANS": "2002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-3879129ed511824cb59b"}, "peaks": [[69.841797, 29.0], [74.0233, 23.0], [82.064796, 26.0], [85.028198, 48.0], [87.0075, 187.0], [111.0075, 741.0], [112.010399, 23.0], [112.984802, 42.0], [114.055199, 10.0], [126.055496, 18.0], [128.034393, 11.0], [129.018295, 53.0], [130.997894, 26.0], [157.059998, 11.0], [169.009506, 16.0], [173.007706, 80.0], [185.093094, 11.0], [187.052795, 15.0], [191.019104, 999.0], [192.022095, 33.0], [205.065994, 188.0], [213.002304, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 102.0287 Da; putative annotation: N/A; putative formula: H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:2953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323542", "EXTRACTSCAN": "2003", "SCANS": "2003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9114000000-940aa990a8573b27840a"}, "peaks": [[53.745998, 27.0], [63.870399, 29.0], [78.9524, 72.0], [78.957497, 999.0], [80.609802, 29.0], [80.777702, 35.0], [96.967796, 344.0], [97.513603, 36.0], [99.923798, 40.0], [124.005699, 34.0], [129.604202, 31.0], [134.045807, 105.0], [141.724197, 34.0], [203.046906, 36.0], [211.0, 70.0], [222.004395, 78.0], [266.981689, 31.0], [271.147003, 29.0], [346.054108, 792.0], [448.085693, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Glu (delta mass: 97.9792 Da; putative annotation: N/A; putative formula: C7H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-08022018-1:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323543", "EXTRACTSCAN": "2004", "SCANS": "2004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1980000000-a2aca98ddec1d8d76d70"}, "peaks": [[58.871799, 24.0], [68.049202, 24.0], [72.671501, 24.0], [78.963699, 24.0], [82.045303, 24.0], [84.047096, 24.0], [86.062401, 24.0], [88.657799, 24.0], [96.972298, 24.0], [98.744499, 24.0], [100.044899, 24.0], [102.07, 24.0], [108.9571, 24.0], [112.039101, 24.0], [113.0756, 47.0], [114.057899, 217.0], [115.0158, 24.0], [115.608498, 24.0], [116.652199, 24.0], [116.957298, 24.0], [126.766998, 24.0], [127.0914, 24.0], [128.027298, 71.0], [129.489807, 24.0], [129.628006, 24.0], [139.117905, 24.0], [139.953293, 24.0], [142.272598, 24.0], [142.589294, 24.0], [145.9431, 24.0], [146.045502, 24.0], [153.104797, 71.0], [154.916199, 24.0], [155.120102, 71.0], [159.942993, 24.0], [162.383896, 24.0], [163.080795, 24.0], [166.065308, 24.0], [173.089203, 24.0], [179.049606, 47.0], [181.099304, 123.0], [199.116394, 170.0], [225.087402, 146.0], [242.492905, 24.0], [243.102203, 999.0], [243.238693, 24.0], [243.454498, 24.0], [245.089401, 24.0], [251.977295, 24.0], [340.934296, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 45.8308 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096863_n:scan:101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323544", "EXTRACTSCAN": "2005", "SCANS": "2005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06yc-9813000000-e3e3f2939af3bcceb24e"}, "peaks": [[58.672401, 15.0], [59.012402, 618.0], [61.5476, 12.0], [71.012398, 556.0], [73.028, 52.0], [75.007401, 14.0], [83.012299, 24.0], [85.028099, 39.0], [87.007301, 47.0], [89.023003, 999.0], [95.012497, 26.0], [96.958603, 187.0], [97.028099, 31.0], [98.107803, 13.0], [99.043404, 14.0], [101.023003, 493.0], [113.023102, 389.0], [115.038696, 23.0], [119.025703, 27.0], [119.033798, 407.0], [120.150398, 15.0], [125.023201, 15.0], [130.981705, 22.0], [131.033997, 60.0], [143.033707, 124.0], [149.044601, 28.0], [158.977493, 101.0], [161.044495, 185.0], [166.931702, 62.0], [179.055298, 411.0], [182.907394, 28.0], [221.066803, 27.0], [228.949905, 18.0], [232.921799, 23.0], [234.918304, 82.0], [250.895401, 32.0], [250.920502, 20.0], [254.857498, 26.0], [267.071991, 55.0], [272.959198, 45.0], [274.850891, 19.0], [290.828705, 27.0], [302.850098, 48.0], [318.82251, 37.0], [341.109192, 969.0], [346.852112, 15.0], [358.816589, 20.0], [386.814087, 22.0], [387.013214, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 67.8249 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.934000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098451_n:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323545", "EXTRACTSCAN": "2006", "SCANS": "2006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-4921000000-9910b2cbc61c0e48fcff"}, "peaks": [[53.825298, 64.0], [56.165798, 73.0], [59.012299, 269.0], [61.9869, 120.0], [71.012299, 301.0], [71.5588, 69.0], [73.027802, 128.0], [74.169899, 76.0], [85.028, 101.0], [87.007401, 94.0], [89.022797, 437.0], [92.9263, 228.0], [94.923599, 102.0], [97.027496, 105.0], [100.552597, 101.0], [101.022903, 302.0], [102.955399, 117.0], [107.678497, 78.0], [110.628899, 89.0], [112.9842, 96.0], [113.022697, 220.0], [113.045601, 90.0], [119.033302, 188.0], [126.987099, 131.0], [126.999802, 112.0], [130.982193, 191.0], [131.033203, 132.0], [139.001205, 105.0], [141.015701, 170.0], [143.033493, 200.0], [154.461304, 81.0], [158.977295, 999.0], [161.044296, 159.0], [179.054993, 230.0], [180.998398, 142.0], [187.041595, 123.0], [195.013397, 91.0], [204.967102, 96.0], [221.066299, 192.0], [243.035599, 288.0], [272.95929, 258.0], [289.045197, 140.0], [315.512787, 88.0], [341.109802, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: Epigallocatechin|(2R,3R)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol|(-)-epigallocatechin|(-)-Epigallo catechin (delta mass: 314.1 Da; putative annotation: N/A; putative formula: C14H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323546", "EXTRACTSCAN": "2007", "SCANS": "2007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0819000000-2757701e6da15f309efb"}, "peaks": [[79.612297, 11.0], [111.0438, 15.0], [125.014397, 16.0], [125.023201, 235.0], [137.023193, 85.0], [139.038803, 66.0], [142.516403, 13.0], [151.038895, 13.0], [153.018097, 139.0], [165.017807, 81.0], [167.034103, 65.0], [167.989807, 14.0], [173.532501, 75.0], [173.551498, 61.0], [177.055496, 12.0], [178.896194, 12.0], [179.033798, 108.0], [204.041199, 19.0], [219.065201, 82.0], [220.962402, 14.0], [221.0439, 40.0], [227.651001, 13.0], [261.076202, 41.0], [305.065308, 999.0], [306.068298, 56.0], [414.649689, 14.0], [481.005402, 14.0], [609.677185, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323547", "EXTRACTSCAN": "2008", "SCANS": "2008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0109060000-320739752295ca3f0f7c"}, "peaks": [[112.386497, 17.0], [148.740799, 30.0], [148.751495, 67.0], [169.013, 22.0], [173.537292, 70.0], [178.997894, 22.0], [255.030197, 35.0], [271.023987, 66.0], [300.026794, 999.0], [300.066101, 39.0], [301.032715, 136.0], [405.858704, 16.0], [595.128784, 780.0], [596.131897, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 198.1252 Da; putative annotation: N/A; putative formula: C11H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:1622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323548", "EXTRACTSCAN": "2009", "SCANS": "2009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9600000000-10f279aed2d44693cbca"}, "peaks": [[57.033699, 125.0], [57.0341, 166.0], [57.0345, 130.0], [59.013401, 98.0], [71.012398, 263.0], [71.013, 448.0], [71.013496, 570.0], [71.014099, 433.0], [71.014702, 248.0], [72.991501, 125.0], [72.992104, 229.0], [72.992699, 321.0], [72.993301, 276.0], [72.993896, 166.0], [75.007599, 99.0], [75.008202, 149.0], [75.008904, 139.0], [85.027802, 284.0], [85.028503, 521.0], [85.029297, 729.0], [85.029999, 620.0], [85.0308, 373.0], [85.031502, 143.0], [87.007797, 96.0], [87.008499, 147.0], [87.0093, 140.0], [95.012001, 92.0], [95.012802, 160.0], [95.013702, 202.0], [95.014603, 153.0], [99.007202, 97.0], [99.008202, 155.0], [99.009102, 162.0], [99.010002, 105.0], [113.020699, 106.0], [113.021797, 361.0], [113.023003, 686.0], [113.024101, 999.0], [113.0252, 903.0], [113.026398, 558.0], [113.027496, 239.0], [193.0336, 143.0], [193.036102, 152.0], [193.038696, 101.0], [197.110901, 102.0], [197.113602, 275.0], [197.116196, 464.0], [197.118805, 556.0], [197.121399, 402.0], [197.1241, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(2-Furoyl)glycine (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:5236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323549", "EXTRACTSCAN": "2010", "SCANS": "2010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8900000000-b3152527bcc43ff449c0"}, "peaks": [[67.016701, 89.0], [67.017197, 318.0], [67.0177, 643.0], [67.018303, 983.0], [67.018799, 952.0], [67.019302, 603.0], [67.019798, 277.0], [67.020302, 72.0], [68.0131, 63.0], [68.013603, 77.0], [68.014198, 65.0], [69.0336, 54.0], [69.034103, 53.0], [74.023499, 41.0], [74.024101, 62.0], [74.024696, 63.0], [74.025299, 45.0], [85.895203, 45.0], [92.926598, 46.0], [92.927498, 73.0], [92.928299, 79.0], [92.929199, 59.0], [94.925003, 50.0], [94.925903, 44.0], [95.011902, 75.0], [95.012802, 142.0], [95.013702, 196.0], [95.014603, 164.0], [95.015404, 69.0], [96.044403, 52.0], [96.045303, 62.0], [96.046204, 52.0], [100.003899, 53.0], [100.004898, 46.0], [124.036697, 132.0], [124.038002, 300.0], [124.039299, 481.0], [124.040604, 503.0], [124.041901, 331.0], [124.043198, 166.0], [124.044502, 50.0], [168.022903, 74.0], [168.024994, 296.0], [168.026993, 637.0], [168.029099, 999.0], [168.031204, 998.0], [168.033203, 638.0], [168.035294, 300.0], [168.037399, 82.0], [168.043701, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyridoxine (delta mass: 163.9913 Da; putative annotation: N/A; putative formula: C4N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_57.155:scan:369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323550", "EXTRACTSCAN": "2011", "SCANS": "2011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-0900000000-4f77f6e3bd1d3913f1c8"}, "peaks": [[59.0163, 17.0], [87.009598, 39.0], [89.024902, 16.0], [92.050003, 18.0], [96.960098, 36.0], [100.037903, 27.0], [107.039803, 89.0], [108.045197, 98.0], [108.055801, 40.0], [109.040604, 21.0], [114.935402, 21.0], [120.0476, 25.0], [121.053398, 107.0], [121.681099, 15.0], [122.061096, 624.0], [123.0681, 11.0], [123.080704, 11.0], [127.0009, 15.0], [127.054604, 22.0], [128.034698, 11.0], [129.053604, 34.0], [130.087204, 79.0], [135.037003, 46.0], [135.048294, 23.0], [136.037994, 15.0], [138.056107, 246.0], [139.066101, 16.0], [142.011398, 16.0], [145.063202, 62.0], [147.046494, 24.0], [148.042801, 50.0], [149.590897, 20.0], [150.056, 999.0], [151.050797, 12.0], [151.060898, 20.0], [163.037506, 23.0], [164.073196, 51.0], [166.052704, 330.0], [167.546494, 17.0], [168.030396, 147.0], [168.067795, 663.0], [171.649796, 17.0], [180.068695, 100.0], [189.971603, 62.0], [202.043106, 24.0], [296.262909, 23.0], [332.268097, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 114.0689 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:1_Col_0h:scan:2622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323551", "EXTRACTSCAN": "2012", "SCANS": "2012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06sl-6930000000-66f239053a0cf3e44216"}, "peaks": [[57.5285, 64.0], [59.012798, 760.0], [70.396599, 48.0], [71.012802, 336.0], [73.443604, 52.0], [73.8172, 53.0], [77.132004, 49.0], [85.0289, 76.0], [85.065102, 194.0], [89.023697, 197.0], [89.542198, 60.0], [101.023499, 135.0], [110.397003, 63.0], [113.023499, 90.0], [118.3899, 58.0], [119.033897, 91.0], [128.034607, 136.0], [131.070602, 999.0], [132.044907, 156.0], [147.044693, 66.0], [160.039505, 814.0], [177.4189, 62.0], [193.788605, 59.0], [200.770004, 60.0], [218.938705, 121.0], [267.07489, 64.0], [273.222992, 69.0], [293.124115, 674.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000528 4-Methoxy-3-indolylmethyl glucosinolate (delta mass: 500.0573 Da; putative annotation: N/A; putative formula: C20H16N6O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:2_Col_0h:scan:2988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323552", "EXTRACTSCAN": "2013", "SCANS": "2013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000100000-bf6bf0ba9d753a304329"}, "peaks": [[74.989998, 178.0], [79.956398, 204.0], [80.964302, 14.0], [95.9515, 665.0], [96.959099, 999.0], [136.939606, 14.0], [195.033295, 12.0], [259.012299, 20.0], [274.989594, 18.0], [477.065491, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 68.0259 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323553", "EXTRACTSCAN": "2014", "SCANS": "2014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008a-7930000000-2cab6eb48a8599f49100"}, "peaks": [[51.200802, 37.0], [57.033699, 38.0], [59.013, 339.0], [69.033897, 61.0], [71.013199, 330.0], [73.0289, 202.0], [75.806602, 36.0], [85.028801, 160.0], [89.023903, 189.0], [90.880402, 41.0], [101.024002, 262.0], [113.024399, 81.0], [115.0392, 91.0], [117.055603, 79.0], [137.551605, 37.0], [140.582199, 39.0], [147.067398, 44.0], [163.060501, 55.0], [181.071701, 999.0], [191.056503, 67.0], [207.088303, 70.0], [248.983505, 43.0], [249.097794, 596.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 46.1105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ01:scan:716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323554", "EXTRACTSCAN": "2015", "SCANS": "2015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-2209000000-8e184dada8d0858a59d1"}, "peaks": [[59.013302, 77.0], [59.013901, 123.0], [59.0144, 120.0], [59.0149, 77.0], [71.012901, 61.0], [71.013702, 103.0], [71.014397, 109.0], [71.015099, 70.0], [89.022499, 126.0], [89.023499, 225.0], [89.024498, 300.0], [89.025497, 238.0], [89.026497, 141.0], [101.023499, 62.0], [101.024696, 80.0], [101.026001, 74.0], [113.023499, 78.0], [113.025002, 99.0], [113.026398, 79.0], [119.032204, 51.0], [119.033798, 99.0], [119.035301, 141.0], [119.036903, 119.0], [119.038399, 72.0], [153.091003, 69.0], [153.093201, 81.0], [179.0513, 65.0], [179.054092, 109.0], [179.057007, 131.0], [179.059906, 96.0], [179.062805, 53.0], [215.104996, 67.0], [215.108795, 98.0], [215.112595, 85.0], [281.229004, 53.0], [341.08429, 110.0], [341.091797, 391.0], [341.099396, 717.0], [341.106995, 999.0], [341.114502, 842.0], [341.122101, 510.0], [341.129608, 206.0], [341.137207, 67.0], [387.195892, 177.0], [387.204987, 386.0], [387.214203, 612.0], [387.223297, 662.0], [387.232513, 461.0], [387.241608, 252.0], [387.250793, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305042 Ethylbeta-carboline (delta mass: 162.0628 Da; putative annotation: N/A; putative formula: C7H15PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:5728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323555", "EXTRACTSCAN": "2016", "SCANS": "2016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-ca3aeedfe842e1901aa2"}, "peaks": [[113.023499, 16.0], [159.029099, 17.0], [161.044601, 55.0], [163.075394, 35.0], [173.546204, 40.0], [177.054596, 10.0], [180.078201, 175.0], [181.0858, 161.0], [195.065598, 68.0], [195.1017, 999.0], [195.120193, 17.0], [196.104904, 52.0], [339.144104, 10.0], [342.130707, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-CARBOXALDEHYDE CollisionEnergy:205060 (delta mass: 43.0054 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N10_neg_2:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323556", "EXTRACTSCAN": "2017", "SCANS": "2017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0900000000-4fc938c50db3e4f758df"}, "peaks": [[57.033699, 11.0], [71.049103, 11.0], [92.994598, 16.0], [99.9245, 18.0], [116.049797, 22.0], [116.994698, 11.0], [125.0961, 14.0], [142.897507, 24.0], [143.897705, 13.0], [144.044601, 999.0], [158.892502, 18.0], [159.042999, 11.0], [159.056107, 23.0], [159.893494, 15.0], [169.039093, 16.0], [186.984207, 16.0], [187.050903, 558.0], [187.096405, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0365 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323557", "EXTRACTSCAN": "2018", "SCANS": "2018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9704000000-4123aa7bbd6804b164e5"}, "peaks": [[53.392502, 17.0], [53.9114, 18.0], [58.571999, 23.0], [59.012402, 607.0], [63.479, 22.0], [66.957703, 24.0], [68.441101, 51.0], [70.007401, 20.0], [71.012398, 645.0], [71.192596, 19.0], [72.991699, 107.0], [73.028, 99.0], [75.007401, 43.0], [85.028099, 87.0], [87.007301, 616.0], [87.723099, 21.0], [89.022903, 870.0], [93.908302, 20.0], [95.012001, 32.0], [99.0075, 84.0], [101.023003, 291.0], [111.007301, 269.0], [113.023003, 507.0], [115.919701, 21.0], [116.927299, 30.0], [119.033501, 129.0], [119.567596, 20.0], [129.018005, 666.0], [131.033203, 32.0], [141.017807, 100.0], [143.033707, 45.0], [149.044205, 25.0], [159.029297, 45.0], [161.044296, 300.0], [179.054993, 165.0], [189.039703, 28.0], [219.049896, 44.0], [243.880096, 37.0], [261.889587, 44.0], [263.008606, 23.0], [298.451813, 22.0], [298.776886, 21.0], [303.845795, 22.0], [320.784698, 280.0], [321.7854, 104.0], [338.79541, 999.0], [339.120514, 35.0], [339.200104, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-dihydroxy-4'-methoxydihydrochalcone (delta mass: 596.2098 Da; putative annotation: N/A; putative formula: C20H40N2O16S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:2254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323558", "EXTRACTSCAN": "2019", "SCANS": "2019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-8e7d09e5ce68deb4cf99"}, "peaks": [[124.016602, 21.0], [139.040207, 15.0], [152.011597, 181.0], [165.019501, 22.0], [173.060898, 18.0], [202.078796, 74.0], [210.068604, 13.0], [238.063599, 75.0], [253.087097, 104.0], [256.074097, 35.0], [271.097504, 999.0], [433.150299, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hexanoic acid, 5-(acetylamino)-4-oxo- (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_20:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323559", "EXTRACTSCAN": "2020", "SCANS": "2020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-985e703f440e89cc589a"}, "peaks": [[58.0284, 37.0], [83.048798, 19.0], [98.059799, 32.0], [100.075401, 99.0], [124.075699, 27.0], [142.086197, 196.0], [144.065506, 90.0], [168.065704, 28.0], [169.013306, 32.0], [186.076401, 999.0], [208.058701, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 84.9774 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323560", "EXTRACTSCAN": "2021", "SCANS": "2021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0819000000-aa993274917955a9af5f"}, "peaks": [[50.998798, 13.0], [54.7113, 14.0], [61.9869, 65.0], [73.947098, 14.0], [80.181602, 14.0], [81.138397, 16.0], [107.0485, 61.0], [119.048798, 36.0], [153.054596, 20.0], [163.039093, 470.0], [181.035797, 19.0], [181.049393, 102.0], [195.065598, 603.0], [219.201508, 17.0], [227.107193, 23.0], [242.094498, 21.0], [243.102295, 31.0], [253.087997, 48.0], [271.0979, 23.0], [280.042786, 22.0], [285.113495, 17.0], [303.123688, 999.0], [379.140198, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: biotin|5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (delta mass: 256.0902 Da; putative annotation: N/A; putative formula: C7H16N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_E_NEG:scan:3264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323561", "EXTRACTSCAN": "2022", "SCANS": "2022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0190500000-b8a1cfe45a14abc65dc8"}, "peaks": [[55.4636, 36.0], [122.098, 12.0], [124.077301, 82.0], [156.0495, 40.0], [165.104294, 26.0], [166.088196, 52.0], [199.091507, 22.0], [200.075806, 126.0], [209.094498, 45.0], [211.091507, 106.0], [243.081894, 999.0], [255.083099, 54.0], [287.074493, 10.0], [499.170593, 747.0], [499.305511, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 194.0583 Da; putative annotation: N/A; putative formula: C3H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-SA3-CC:scan:6342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323562", "EXTRACTSCAN": "2023", "SCANS": "2023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-d48caa44300f3699b767"}, "peaks": [[55.017399, 11.0], [57.033001, 90.0], [59.012299, 28.0], [71.012299, 31.0], [72.9916, 12.0], [75.007202, 13.0], [83.012199, 11.0], [84.020203, 43.0], [85.028, 999.0], [92.110001, 16.0], [103.002098, 17.0], [115.002403, 14.0], [129.017899, 81.0], [134.036499, 28.0], [147.0289, 55.0], [191.018906, 218.0], [193.049805, 30.0], [209.0298, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 142.0265 Da; putative annotation: N/A; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323563", "EXTRACTSCAN": "2024", "SCANS": "2024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-8609000000-76c24c617e1a3615c7c2"}, "peaks": [[56.896, 12.0], [57.033298, 14.0], [59.012501, 488.0], [68.819099, 12.0], [70.648102, 39.0], [71.012497, 290.0], [72.991798, 17.0], [85.027901, 49.0], [89.023102, 139.0], [95.012497, 22.0], [96.778603, 18.0], [101.023102, 97.0], [111.303398, 13.0], [113.022797, 65.0], [119.033401, 56.0], [125.994301, 241.0], [135.7677, 15.0], [141.018005, 345.0], [148.908493, 15.0], [179.054794, 23.0], [179.330902, 13.0], [200.926407, 16.0], [204.668503, 16.0], [251.818298, 13.0], [302.973389, 30.0], [306.059692, 190.0], [312.207886, 13.0], [321.082397, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-5-((6-O-((4-(2-hydroxypropan-2-yl)cyclohex-1-en-1-yl)carbonyl)-.beta.-D-glucopyranosyl)oxy)benzoic acid (delta mass: 440.1668 Da; putative annotation: N/A; putative formula: C26H32S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_GC4_01_8214:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323564", "EXTRACTSCAN": "2025", "SCANS": "2025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0800900000-389bab62009ae4d931c7"}, "peaks": [[124.016998, 13.0], [125.024002, 169.0], [161.025101, 28.0], [166.998398, 15.0], [168.006195, 88.0], [169.014008, 744.0], [170.018204, 12.0], [211.026199, 12.0], [313.054199, 20.0], [331.068298, 88.0], [439.159698, 26.0], [497.166901, 999.0], [498.173004, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307802 Ginkgolide C (delta mass: 440.158 Da; putative annotation: N/A; putative formula: C15H28N4O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "879.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8382:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323565", "EXTRACTSCAN": "2026", "SCANS": "2026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0519300000-03558284643f0cb52b12"}, "peaks": [[72.994797, 11.0], [97.028198, 18.0], [113.024597, 126.0], [125.023804, 473.0], [138.032196, 11.0], [141.020004, 129.0], [143.035797, 21.0], [177.092896, 38.0], [179.108505, 13.0], [191.106705, 27.0], [195.103104, 26.0], [202.062698, 16.0], [203.107697, 11.0], [213.1297, 11.0], [230.091202, 20.0], [231.137299, 24.0], [241.121506, 27.0], [246.053207, 11.0], [247.096298, 23.0], [248.106293, 15.0], [249.151306, 12.0], [259.135193, 82.0], [277.142487, 22.0], [281.136414, 11.0], [303.120697, 46.0], [321.134186, 63.0], [337.126312, 12.0], [339.144287, 22.0], [365.124298, 53.0], [383.135315, 999.0], [384.138306, 86.0], [395.135193, 17.0], [411.132599, 82.0], [412.132904, 12.0], [439.125702, 319.0], [440.128906, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 164.1411 Da; putative annotation: N/A; putative formula: C9H16N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12c:scan:6411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323566", "EXTRACTSCAN": "2027", "SCANS": "2027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-c8fd178f718d1c6fb420"}, "peaks": [[59.012199, 12.0], [71.012199, 11.0], [72.991402, 30.0], [83.012199, 14.0], [85.027802, 192.0], [101.022598, 17.0], [111.007202, 999.0], [119.048698, 12.0], [129.017899, 67.0], [154.997192, 176.0], [163.038605, 14.0], [173.007904, 233.0], [191.018707, 73.0], [337.150604, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norharmane (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:3049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323567", "EXTRACTSCAN": "2028", "SCANS": "2028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-425c8df7eb4c8e6dec8c"}, "peaks": [[116.051697, 23.0], [121.030998, 43.0], [138.036102, 11.0], [139.043594, 11.0], [140.052704, 157.0], [141.046997, 16.0], [165.045593, 71.0], [166.056595, 15.0], [167.062302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 256.2411 Da; putative annotation: N/A; putative formula: C16H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323568", "EXTRACTSCAN": "2029", "SCANS": "2029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3639030000-c296edc3c6408721b83e"}, "peaks": [[59.012501, 156.0], [71.012398, 57.0], [89.023003, 198.0], [97.7192, 12.0], [101.023201, 120.0], [113.023499, 57.0], [119.033699, 89.0], [131.033707, 19.0], [143.034195, 56.0], [152.994705, 40.0], [161.045105, 63.0], [179.055893, 309.0], [236.104904, 13.0], [255.2323, 28.0], [271.210907, 17.0], [272.213501, 14.0], [279.232513, 22.0], [281.248108, 66.0], [282.252808, 45.0], [283.267395, 38.0], [293.178192, 25.0], [297.278503, 30.0], [298.282898, 69.0], [341.108612, 999.0], [523.362976, 84.0], [536.507019, 47.0], [537.509277, 164.0], [597.231323, 16.0], [597.307373, 12.0], [597.404419, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 256.6611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323569", "EXTRACTSCAN": "2030", "SCANS": "2030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3639020000-97633b7d346e5c888b87"}, "peaks": [[59.012501, 136.0], [66.201401, 18.0], [66.203499, 19.0], [71.012398, 60.0], [89.022903, 175.0], [101.023102, 107.0], [113.023399, 64.0], [115.038803, 14.0], [119.0336, 90.0], [131.0336, 20.0], [143.034195, 44.0], [149.044601, 17.0], [152.9944, 18.0], [161.044998, 76.0], [179.055801, 303.0], [236.104797, 12.0], [255.231705, 34.0], [271.210785, 20.0], [272.213409, 12.0], [279.232391, 14.0], [281.248108, 40.0], [281.268188, 12.0], [282.252899, 17.0], [283.265594, 42.0], [293.179901, 36.0], [297.281494, 39.0], [298.282898, 64.0], [341.10849, 999.0], [342.111603, 17.0], [523.362671, 74.0], [537.326721, 12.0], [537.509583, 130.0], [597.307129, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 366.1168 Da; putative annotation: N/A; putative formula: C17H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:13992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323570", "EXTRACTSCAN": "2031", "SCANS": "2031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kub-6902016100-9fd3d8ee969b6327b4ea"}, "peaks": [[59.014198, 630.0], [71.013901, 413.0], [76.916901, 237.0], [85.029297, 210.0], [89.024597, 554.0], [101.024498, 531.0], [113.023903, 414.0], [119.033302, 275.0], [142.074295, 228.0], [161.046707, 327.0], [170.260498, 241.0], [171.119705, 266.0], [179.056198, 479.0], [257.705902, 231.0], [383.123108, 665.0], [503.168915, 390.0], [647.203003, 999.0], [665.208374, 863.0], [707.237183, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 27.9959 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:2790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323571", "EXTRACTSCAN": "2032", "SCANS": "2032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9530000000-887763caf6fe4b2ec2b8"}, "peaks": [[44.998199, 263.0], [47.199402, 75.0], [53.0401, 75.0], [58.006802, 75.0], [59.011902, 625.0], [61.0261, 75.0], [61.987202, 88.0], [71.011597, 351.0], [72.0159, 75.0], [72.987602, 88.0], [83.008598, 176.0], [85.032303, 88.0], [87.009598, 88.0], [89.021599, 999.0], [97.022301, 88.0], [97.753197, 75.0], [97.9562, 75.0], [99.010597, 75.0], [101.020401, 263.0], [103.039001, 75.0], [111.018204, 176.0], [112.019897, 88.0], [113.024696, 263.0], [115.037201, 75.0], [115.320702, 75.0], [119.034103, 263.0], [131.036697, 176.0], [161.042496, 88.0], [162.046295, 75.0], [172.935898, 75.0], [176.986496, 88.0], [179.058502, 88.0], [192.967697, 75.0], [209.906296, 75.0], [211.003204, 75.0], [212.945007, 88.0], [219.985199, 88.0], [221.068405, 75.0], [230.876602, 75.0], [236.978897, 75.0], [239.9673, 75.0], [244.987396, 75.0], [248.973999, 75.0], [255.934006, 75.0], [262.994507, 75.0], [264.980988, 75.0], [278.957794, 75.0], [286.931213, 75.0], [289.013214, 88.0], [330.9823, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 206.1132 Da; putative annotation: N/A; putative formula: C13H18S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.40.LWS2_neg:scan:2835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323572", "EXTRACTSCAN": "2033", "SCANS": "2033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0902000000-013a4dabdf901175f192"}, "peaks": [[81.035004, 25.0], [85.029701, 12.0], [99.044098, 11.0], [101.024002, 17.0], [119.050598, 27.0], [123.045097, 247.0], [124.047699, 12.0], [125.0243, 61.0], [145.028793, 22.0], [151.0047, 21.0], [161.047302, 24.0], [163.039993, 33.0], [165.092606, 89.0], [166.098007, 13.0], [167.035095, 999.0], [168.038498, 45.0], [173.046005, 11.0], [209.045303, 11.0], [329.087799, 410.0], [330.093201, 26.0], [373.153198, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pantothenic acid (delta mass: 116.0112 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323573", "EXTRACTSCAN": "2034", "SCANS": "2034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9360000000-ca969d90ed6dffc37cd7"}, "peaks": [[71.012299, 92.0], [71.048798, 52.0], [72.991699, 49.0], [82.952797, 105.0], [84.949799, 19.0], [85.028198, 12.0], [87.007202, 10.0], [88.039001, 999.0], [88.986504, 27.0], [89.023201, 16.0], [95.023697, 13.0], [96.007698, 11.0], [98.023003, 15.0], [99.0438, 25.0], [101.023102, 12.0], [114.054604, 11.0], [115.002403, 34.0], [115.038597, 12.0], [116.070297, 22.0], [119.023903, 11.0], [128.033905, 20.0], [132.044205, 18.0], [133.012894, 54.0], [146.080994, 357.0], [158.081299, 12.0], [218.102905, 970.0], [278.96579, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 51.0134 Da; putative annotation: N/A; putative formula: C3HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC11:scan:1159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323574", "EXTRACTSCAN": "2035", "SCANS": "2035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066u-0920000000-06d703142980f856e8f2"}, "peaks": [[140.053497, 716.0], [153.054199, 809.0], [154.062302, 590.0], [165.037704, 531.0], [165.041794, 916.0], [165.045898, 361.0], [165.045898, 858.0], [165.047897, 473.0], [166.037506, 214.0], [167.040207, 546.0], [167.056595, 999.0], [180.069107, 473.0], [180.231201, 73.0], [180.318695, 73.0], [181.055603, 570.0], [181.072693, 341.0], [181.072693, 941.0], [181.100494, 273.0], [182.179901, 88.0], [192.044998, 726.0], [192.060394, 517.0], [193.052597, 867.0], [196.073593, 73.0], [196.078094, 570.0], [208.672104, 171.0], [209.074005, 400.0], [209.078598, 770.0], [209.080902, 473.0], [209.083206, 541.0], [209.083206, 785.0], [209.085495, 716.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 547.4965 Da; putative annotation: N/A; putative formula: C35H65NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "726.553000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:9201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323575", "EXTRACTSCAN": "2036", "SCANS": "2036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9200020100-8c32370cd36dfa4ed152"}, "peaks": [[55.017502, 28.0], [58.004601, 29.0], [59.009499, 35.0], [59.012501, 999.0], [60.722301, 41.0], [69.033401, 25.0], [69.737396, 43.0], [69.741501, 93.0], [71.012497, 614.0], [72.9916, 42.0], [78.957703, 315.0], [85.028099, 60.0], [87.0075, 46.0], [89.023003, 347.0], [95.012398, 49.0], [96.781303, 25.0], [101.023201, 232.0], [112.075203, 34.0], [113.023201, 160.0], [119.033501, 228.0], [131.033203, 20.0], [131.342606, 20.0], [138.855301, 21.0], [142.325607, 19.0], [143.033798, 25.0], [161.044296, 42.0], [179.054703, 48.0], [180.865204, 24.0], [182.180099, 20.0], [225.222107, 109.0], [271.228485, 33.0], [292.265198, 26.0], [293.118805, 21.0], [296.258789, 39.0], [310.219513, 21.0], [311.416687, 23.0], [546.489319, 495.0], [564.498901, 223.0], [581.338501, 29.0], [726.553284, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Morphine-3-glucuronide (delta mass: 18.0109 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060080:scan:1404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323576", "EXTRACTSCAN": "2037", "SCANS": "2037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fai-0912200000-e9fe344a9ab1b4532bf6"}, "peaks": [[120.43, 96.0], [131.412704, 151.0], [131.4487, 136.0], [131.465698, 253.0], [131.473495, 121.0], [131.4785, 332.0], [131.498001, 259.0], [131.503494, 300.0], [131.508606, 241.0], [131.513596, 292.0], [131.533096, 121.0], [131.565994, 86.0], [131.615707, 119.0], [138.936005, 114.0], [155.264999, 106.0], [163.997406, 104.0], [175.024902, 999.0], [181.022705, 97.0], [183.047302, 112.0], [188.026993, 91.0], [202.324493, 92.0], [203.715103, 114.0], [227.9897, 89.0], [240.570404, 93.0], [241.537399, 92.0], [254.9823, 121.0], [273.577789, 109.0], [277.956604, 103.0], [302.139893, 944.0], [303.136108, 104.0], [402.74231, 114.0], [413.181, 131.0], [460.161499, 829.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 152.1116 Da; putative annotation: N/A; putative formula: C10H17O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060082:scan:1496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323577", "EXTRACTSCAN": "2038", "SCANS": "2038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-e8b96bbfb014929a02b8"}, "peaks": [[85.029503, 17.0], [89.024399, 12.0], [101.024399, 19.0], [113.024399, 103.0], [131.034897, 79.0], [131.493896, 10.0], [131.503204, 11.0], [131.516403, 10.0], [157.014008, 21.0], [163.024597, 21.0], [175.024704, 54.0], [193.035202, 999.0], [285.133209, 11.0], [327.144806, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 57.9583 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323578", "EXTRACTSCAN": "2039", "SCANS": "2039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-379a71a0e14ce4541ad9"}, "peaks": [[59.013699, 57.0], [71.013802, 30.0], [72.992996, 46.0], [75.008797, 290.0], [76.9543, 29.0], [85.029503, 22.0], [89.024399, 47.0], [103.0037, 11.0], [113.024101, 15.0], [116.972504, 14.0], [117.019501, 28.0], [135.030304, 999.0], [158.846405, 48.0], [192.9879, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 153.9921 Da; putative annotation: N/A; putative formula: C7H6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Pl.la._1-C,8_01_16810:scan:525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323579", "EXTRACTSCAN": "2040", "SCANS": "2040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-eb4cb175302fbc63e3fe"}, "peaks": [[123.007896, 45.0], [138.0298, 46.0], [153.067703, 17.0], [166.992203, 31.0], [181.915405, 10.0], [182.023804, 355.0], [183.028397, 30.0], [197.046997, 999.0], [198.049194, 98.0], [199.051407, 18.0], [243.024002, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 60.0201 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T2-2-E207_IR002_299:scan:1266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323580", "EXTRACTSCAN": "2041", "SCANS": "2041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9300000000-6ed99f81bdaae64d85e5"}, "peaks": [[58.0042, 49.0], [59.0121, 999.0], [71.0121, 536.0], [72.991302, 31.0], [85.027496, 67.0], [87.006798, 17.0], [89.022598, 427.0], [101.022598, 32.0], [113.022697, 78.0], [120.019203, 11.0], [121.027802, 672.0], [131.033295, 31.0], [149.0439, 15.0], [181.048798, 11.0], [209.044495, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitexin-2-O-rhamnoside (delta mass: 67.9904 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323581", "EXTRACTSCAN": "2042", "SCANS": "2042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0092740000-22d9f7313e4ca909471b"}, "peaks": [[59.014198, 55.0], [60.326698, 11.0], [64.128899, 20.0], [71.014099, 17.0], [89.025002, 16.0], [101.025002, 14.0], [182.229797, 12.0], [269.046509, 11.0], [281.046204, 15.0], [282.054413, 15.0], [285.041412, 66.0], [293.046814, 999.0], [311.05719, 157.0], [311.098694, 16.0], [323.059387, 18.0], [333.039001, 53.0], [341.068207, 30.0], [375.029114, 12.0], [405.048187, 22.0], [413.017212, 17.0], [413.089294, 722.0], [429.240509, 10.0], [435.058014, 46.0], [457.116486, 48.0], [479.09729, 13.0], [577.040527, 14.0], [577.158691, 470.0], [599.134583, 18.0], [645.111511, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 722.4284 Da; putative annotation: N/A; putative formula: C42H50N12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1079.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-3_NEG:scan:4320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323582", "EXTRACTSCAN": "2043", "SCANS": "2043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-b11f153ceede3c93ecb3"}, "peaks": [[53.283298, 16.0], [92.234802, 16.0], [138.126099, 15.0], [144.150299, 18.0], [179.1082, 64.0], [245.155899, 71.0], [271.135498, 33.0], [289.145905, 52.0], [311.201599, 55.0], [313.216492, 104.0], [339.197815, 211.0], [357.208405, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100831 3-Indoxylsulfate|IOS|3-Indolyl Sulfate|Urinary indican|indol-3-yl sulfate|3-Indoxylsulfuric acid|3-Sulfooxy-1H-Indole|3-Indoxyl sulfate (delta mass: 175.0482 Da; putative annotation: N/A; putative formula: C6H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C1:scan:1900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323583", "EXTRACTSCAN": "2044", "SCANS": "2044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9230000000-6db63161a8edc7bf288f"}, "peaks": [[50.104099, 113.0], [58.1203, 126.0], [59.7425, 108.0], [63.776798, 117.0], [67.6166, 135.0], [71.625801, 112.0], [77.109299, 123.0], [79.957703, 999.0], [80.9655, 305.0], [91.9758, 175.0], [111.983498, 196.0], [124.7882, 136.0], [132.046707, 215.0], [212.002808, 783.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE 5'-TRIPHOSPHATE (delta mass: 307.0836 Da; putative annotation: N/A; putative formula: HN23O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_3:scan:632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323584", "EXTRACTSCAN": "2045", "SCANS": "2045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900640000-133fd786d2b6fcb26e7b"}, "peaks": [[70.899696, 32.0], [74.428703, 22.0], [78.957603, 45.0], [86.591202, 15.0], [112.557999, 17.0], [158.925201, 999.0], [176.935303, 275.0], [199.110794, 17.0], [238.891403, 51.0], [272.958801, 77.0], [306.074402, 39.0], [310.043701, 20.0], [347.365387, 18.0], [408.009308, 652.0], [409.011902, 29.0], [426.023102, 145.0], [487.977509, 66.0], [505.985107, 550.0], [506.990906, 48.0], [641.935608, 21.0], [667.071228, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 440.1701 Da; putative annotation: N/A; putative formula: C23H28N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-B-CC:scan:6589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323585", "EXTRACTSCAN": "2046", "SCANS": "2046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-d762a45a7c98585cd1b9"}, "peaks": [[67.261101, 14.0], [67.524101, 13.0], [72.991501, 24.0], [79.3703, 15.0], [85.027901, 149.0], [89.583397, 15.0], [101.023003, 27.0], [111.007401, 999.0], [124.906502, 16.0], [129.018097, 66.0], [154.997498, 167.0], [161.024506, 17.0], [173.008194, 270.0], [178.026596, 19.0], [209.807297, 16.0], [250.235199, 17.0], [267.072205, 39.0], [296.306305, 16.0], [372.753693, 18.0], [466.542694, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 138.1044 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323586", "EXTRACTSCAN": "2047", "SCANS": "2047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-8920100000-a703ad27da381d516b1d"}, "peaks": [[51.738602, 72.0], [57.4585, 94.0], [59.014, 976.0], [59.234901, 74.0], [60.0084, 96.0], [65.837601, 92.0], [68.995903, 213.0], [71.014, 502.0], [71.017097, 87.0], [73.029503, 215.0], [76.244202, 91.0], [77.487701, 94.0], [77.565399, 80.0], [85.029503, 177.0], [85.878998, 131.0], [89.024696, 159.0], [100.716499, 86.0], [101.024597, 372.0], [113.024597, 149.0], [137.097397, 167.0], [139.113098, 181.0], [155.107895, 553.0], [161.045395, 281.0], [181.087097, 165.0], [183.102905, 999.0], [197.153595, 94.0], [199.098206, 348.0], [211.793198, 110.0], [226.080093, 120.0], [246.107697, 102.0], [267.108887, 291.0], [287.151093, 383.0], [327.681213, 117.0], [456.05719, 128.0], [479.216705, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 9.9838 Da; putative annotation: N/A; putative formula: C15H24N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095318:HC05_Arcopilus:scan:249183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323587", "EXTRACTSCAN": "2048", "SCANS": "2048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0900000000-df125ca62eed5f8967e2"}, "peaks": [[63.021999, 117.0], [79.053902, 117.0], [81.033302, 16.0], [117.970001, 24.0], [122.037003, 302.0], [123.044601, 890.0], [124.0504, 87.0], [125.047997, 138.0], [127.375, 70.0], [136.923599, 95.0], [151.040207, 999.0], [152.042206, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 372.132 Da; putative annotation: N/A; putative formula: C19H20N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46LM_BESC-388-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run102:scan:3300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323588", "EXTRACTSCAN": "2049", "SCANS": "2049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900010000-75ab0757e9768750abbd"}, "peaks": [[59.013199, 29.0], [71.013397, 44.0], [87.0084, 38.0], [115.0037, 218.0], [139.003403, 11.0], [156.996506, 19.0], [157.014404, 36.0], [175.024902, 999.0], [201.019394, 27.0], [371.125488, 13.0], [397.1073, 14.0], [429.128601, 43.0], [485.158386, 21.0], [487.141602, 24.0], [487.328796, 23.0], [529.146729, 14.0], [547.155579, 143.0], [547.348511, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric acid (delta mass: 190.0106 Da; putative annotation: N/A; putative formula: C10H8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:PLASMA_Frag_neg_NEG:scan:2681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323589", "EXTRACTSCAN": "2050", "SCANS": "2050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-11213b7a37364330a442"}, "peaks": [[69.008102, 31.0], [69.008301, 73.0], [69.008598, 119.0], [69.008904, 131.0], [69.009102, 90.0], [69.009399, 48.0], [96.0186, 29.0], [96.019096, 100.0], [96.019501, 195.0], [96.019897, 290.0], [96.020401, 271.0], [96.020798, 170.0], [96.021301, 76.0], [96.021698, 22.0], [97.003197, 28.0], [97.003601, 50.0], [97.004097, 67.0], [97.004601, 53.0], [97.004997, 31.0], [124.0121, 20.0], [124.012703, 57.0], [124.013397, 207.0], [124.014, 518.0], [124.014702, 854.0], [124.015297, 999.0], [124.015999, 714.0], [124.016602, 392.0], [124.017303, 121.0], [124.017998, 36.0], [124.0186, 20.0], [125.017403, 23.0], [125.018097, 38.0], [125.018799, 42.0], [125.019402, 28.0], [142.024307, 16.0], [142.025101, 27.0], [142.025894, 32.0], [142.026703, 23.0], [167.0168, 18.0], [167.017807, 60.0], [167.018799, 201.0], [167.019806, 377.0], [167.020798, 543.0], [167.021896, 483.0], [167.022903, 297.0], [167.023895, 126.0], [167.024902, 35.0], [168.0233, 23.0], [168.024307, 32.0], [168.025299, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 314.1212 Da; putative annotation: N/A; putative formula: C11H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_81LM_BESC-904-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run135:scan:4800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323590", "EXTRACTSCAN": "2051", "SCANS": "2051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2209000000-730f86d47637087489a1"}, "peaks": [[59.013199, 65.0], [71.013397, 87.0], [89.0242, 225.0], [101.024399, 77.0], [113.024399, 58.0], [119.034897, 96.0], [131.035004, 14.0], [143.035004, 19.0], [151.060898, 26.0], [161.045898, 25.0], [179.056305, 123.0], [313.114105, 999.0], [341.108887, 434.0], [655.231079, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 67.9913 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_GG11_01_8247:scan:439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323591", "EXTRACTSCAN": "2052", "SCANS": "2052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-b96357b4a3ecc47a552e"}, "peaks": [[136.985504, 83.0], [253.0047, 61.0], [270.998596, 80.0], [274.975006, 126.0], [327.120392, 212.0], [342.152802, 244.0], [357.169098, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PyroGlu-Val (delta mass: 35.976 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:1270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323592", "EXTRACTSCAN": "2053", "SCANS": "2053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0980000000-8a0e60127571b29b01d0"}, "peaks": [[82.030602, 39.0], [84.047501, 12.0], [100.076897, 22.0], [110.023102, 27.0], [112.040001, 75.0], [112.073601, 14.0], [116.073898, 45.0], [127.088303, 139.0], [130.091705, 31.0], [140.110107, 37.0], [153.104095, 20.0], [154.090607, 37.0], [155.082504, 39.0], [155.124802, 27.0], [165.100494, 14.0], [181.063507, 11.0], [181.095093, 49.0], [181.135605, 11.0], [183.114304, 732.0], [183.148499, 28.0], [226.377106, 12.0], [227.103104, 999.0], [227.135895, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 354.1832 Da; putative annotation: N/A; putative formula: C22H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:4093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323593", "EXTRACTSCAN": "2054", "SCANS": "2054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0290000000-a01ef1cc3096d7345493"}, "peaks": [[124.016602, 40.0], [139.040298, 23.0], [152.011597, 335.0], [165.019501, 28.0], [173.060806, 22.0], [173.5, 48.0], [202.078796, 195.0], [202.0961, 37.0], [202.100403, 22.0], [210.068497, 32.0], [238.063705, 115.0], [253.087097, 122.0], [256.074188, 49.0], [271.097595, 999.0], [353.175812, 17.0], [625.287781, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 68.0803 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323594", "EXTRACTSCAN": "2055", "SCANS": "2055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4490000000-e9e8c712974a35c05369"}, "peaks": [[79.957703, 267.0], [80.965599, 211.0], [83.050697, 59.0], [102.056602, 97.0], [128.036102, 116.0], [132.046204, 144.0], [146.046707, 169.0], [151.040802, 13.0], [212.003799, 999.0], [280.087708, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 43.9942 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.930000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087006:20200229_SSA_BFBlank_neg_2:scan:1893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323595", "EXTRACTSCAN": "2056", "SCANS": "2056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0930000000-2f35d3377a0555afcbcb"}, "peaks": [[60.924702, 11.0], [83.005501, 10.0], [89.299301, 10.0], [99.926201, 31.0], [100.933601, 15.0], [115.920898, 45.0], [134.962402, 11.0], [143.951996, 72.0], [144.923599, 28.0], [151.041397, 17.0], [175.942505, 20.0], [187.941895, 999.0], [231.872894, 28.0], [231.931702, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 54.0075 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92RZM_GW-4579-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run594:scan:4200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323596", "EXTRACTSCAN": "2057", "SCANS": "2057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9505000000-a473e0744e7841b2483d"}, "peaks": [[58.0467, 40.0], [58.662701, 38.0], [59.013199, 405.0], [60.087002, 39.0], [60.4897, 39.0], [68.066101, 40.0], [71.013298, 600.0], [72.9925, 79.0], [85.029297, 60.0], [87.008102, 63.0], [89.024101, 569.0], [95.013496, 64.0], [101.0243, 300.0], [113.0243, 130.0], [119.034897, 175.0], [125.055298, 52.0], [144.864197, 47.0], [151.060593, 172.0], [162.702805, 50.0], [179.056107, 335.0], [313.114288, 999.0], [335.095703, 162.0], [392.751801, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 501.285 Da; putative annotation: N/A; putative formula: C28H43N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.579000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323597", "EXTRACTSCAN": "2058", "SCANS": "2058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090200000-e15a7b3f7029321ba9d5"}, "peaks": [[78.9589, 12.0], [140.010895, 13.0], [140.012497, 13.0], [196.030807, 26.0], [196.033401, 59.0], [196.035995, 94.0], [196.038605, 103.0], [196.041199, 70.0], [196.0439, 36.0], [196.046402, 11.0], [214.044205, 17.0], [214.047104, 26.0], [214.050095, 26.0], [214.053101, 17.0], [281.221313, 11.0], [281.225708, 15.0], [281.230194, 39.0], [281.234711, 139.0], [281.239197, 429.0], [281.243591, 749.0], [281.248108, 999.0], [281.252594, 803.0], [281.256989, 476.0], [281.261505, 170.0], [281.265991, 47.0], [281.270508, 16.0], [281.274994, 14.0], [282.239288, 17.0], [282.243805, 44.0], [282.248291, 72.0], [282.252808, 84.0], [282.257294, 60.0], [282.26181, 33.0], [478.258789, 19.0], [478.268707, 66.0], [478.278687, 138.0], [478.288605, 215.0], [478.298492, 218.0], [478.308411, 141.0], [478.318298, 69.0], [478.328186, 20.0], [479.282593, 17.0], [479.292603, 26.0], [479.30249, 26.0], [479.3125, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 152.0021 Da; putative annotation: N/A; putative formula: C2N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:9695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323598", "EXTRACTSCAN": "2059", "SCANS": "2059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2690000000-6ca15feb89675e52587e"}, "peaks": [[50.431599, 44.0], [51.247501, 49.0], [54.033001, 51.0], [55.535599, 52.0], [57.395, 47.0], [59.518501, 49.0], [67.084602, 51.0], [98.689201, 62.0], [103.460403, 62.0], [120.6577, 55.0], [126.334801, 69.0], [129.666595, 63.0], [135.044693, 302.0], [135.079803, 66.0], [151.003601, 314.0], [152.007095, 75.0], [157.382294, 59.0], [158.9785, 66.0], [169.646805, 63.0], [174.9561, 71.0], [184.025497, 70.0], [225.149399, 100.0], [237.452805, 70.0], [240.174103, 68.0], [242.036102, 128.0], [243.032303, 999.0], [244.035004, 169.0], [259.984802, 60.0], [268.873596, 65.0], [287.150391, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 194.1306 Da; putative annotation: N/A; putative formula: C12H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:8550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323599", "EXTRACTSCAN": "2060", "SCANS": "2060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9301000000-7c8ada826f5a79936037"}, "peaks": [[59.017502, 398.0], [71.016197, 237.0], [85.031601, 42.0], [89.026199, 999.0], [90.0289, 16.0], [101.025497, 33.0], [113.024696, 62.0], [119.035301, 28.0], [131.035995, 75.0], [149.046005, 191.0], [164.075195, 15.0], [171.102798, 21.0], [193.124405, 275.0], [194.127701, 41.0], [209.117905, 40.0], [211.1315, 19.0], [229.1436, 12.0], [307.191101, 14.0], [325.202087, 10.0], [333.211487, 13.0], [343.178497, 108.0], [343.215912, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 254.1872 Da; putative annotation: N/A; putative formula: C15H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323600", "EXTRACTSCAN": "2061", "SCANS": "2061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1921000000-c0bc5015acc5d33a2e7d"}, "peaks": [[59.015099, 88.0], [71.0168, 168.0], [73.030296, 97.0], [85.027901, 18.0], [89.025299, 215.0], [101.025299, 172.0], [113.024101, 61.0], [118.678299, 41.0], [119.034302, 198.0], [119.050003, 999.0], [131.0336, 87.0], [137.098495, 44.0], [145.025803, 262.0], [145.034698, 46.0], [155.107895, 95.0], [163.059906, 182.0], [177.053497, 51.0], [181.070496, 776.0], [248.1828, 60.0], [273.165314, 188.0], [290.183502, 469.0], [290.196808, 210.0], [316.163788, 422.0], [435.220886, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 486.3334 Da; putative annotation: N/A; putative formula: C24H47N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323601", "EXTRACTSCAN": "2062", "SCANS": "2062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-9800101000-99c5b6be44bccec1ece7"}, "peaks": [[50.623299, 36.0], [55.0173, 55.0], [57.033001, 139.0], [59.012402, 139.0], [71.012299, 216.0], [72.635101, 58.0], [72.991699, 288.0], [75.007401, 898.0], [83.012398, 60.0], [85.028099, 999.0], [87.007401, 81.0], [89.023102, 58.0], [90.123802, 50.0], [91.798599, 325.0], [95.012703, 111.0], [99.007301, 111.0], [102.205498, 53.0], [109.028503, 59.0], [113.023102, 940.0], [116.010201, 280.0], [117.8573, 52.0], [121.2761, 54.0], [133.028198, 94.0], [135.043701, 706.0], [136.047501, 79.0], [157.013107, 159.0], [161.023407, 365.0], [175.0233, 90.0], [179.0336, 271.0], [197.044006, 98.0], [294.122803, 54.0], [408.459991, 53.0], [437.304291, 103.0], [485.322906, 255.0], [486.317688, 60.0], [645.517212, 65.0], [661.357971, 623.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU067754 2,4,5-Trichlorophenol (delta mass: 207.9247 Da; putative annotation: N/A; putative formula: C3N2O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.842000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE75:scan:5465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323602", "EXTRACTSCAN": "2063", "SCANS": "2063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-78c4f93d1e5483225002"}, "peaks": [[50.4674, 19.0], [54.956402, 17.0], [69.5746, 18.0], [69.898003, 19.0], [79.190201, 17.0], [95.735199, 18.0], [114.951401, 35.0], [115.9207, 160.0], [122.964104, 42.0], [132.961197, 28.0], [144.742599, 21.0], [158.940903, 999.0], [160.626694, 19.0], [194.917496, 411.0], [207.171494, 20.0], [240.894806, 22.0], [250.114304, 17.0], [273.422913, 20.0], [284.435791, 19.0], [336.815887, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 126.1044 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B12:scan:682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323603", "EXTRACTSCAN": "2064", "SCANS": "2064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tr-9740000000-555a301b646ea5b46b55"}, "peaks": [[52.469299, 112.0], [56.450199, 136.0], [56.9137, 117.0], [57.395, 113.0], [59.0131, 594.0], [62.7318, 132.0], [71.013298, 262.0], [73.028801, 631.0], [74.978302, 127.0], [87.532303, 128.0], [89.024101, 550.0], [99.6577, 144.0], [101.024498, 342.0], [113.024696, 259.0], [119.034798, 202.0], [125.097099, 912.0], [169.087494, 787.0], [169.100204, 168.0], [205.877899, 153.0], [269.140808, 263.0], [287.149689, 999.0], [377.993713, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotriose - 40.0 eV (delta mass: 180.0613 Da; putative annotation: N/A; putative formula: C10H12OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E4_Bell_pepper:scan:68", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323604", "EXTRACTSCAN": "2065", "SCANS": "2065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-8910000000-c45a5a1ccd670060df79"}, "peaks": [[59.0131, 603.0], [61.9874, 58.0], [69.033897, 31.0], [71.012901, 570.0], [73.028999, 590.0], [73.033096, 17.0], [81.034103, 55.0], [83.013298, 153.0], [85.028702, 81.0], [87.008102, 51.0], [89.024002, 533.0], [95.013298, 52.0], [97.029099, 381.0], [99.008102, 10.0], [99.044601, 11.0], [101.024002, 992.0], [113.024399, 279.0], [115.039497, 86.0], [119.0345, 239.0], [119.043198, 11.0], [125.023903, 54.0], [131.034805, 46.0], [143.0345, 186.0], [149.046204, 12.0], [161.034393, 14.0], [161.045593, 999.0], [179.056702, 478.0], [221.065598, 416.0], [221.088196, 14.0], [263.074402, 60.0], [281.087494, 39.0], [341.110596, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 5'-diphosphate (delta mass: 129.0775 Da; putative annotation: N/A; putative formula: C2H7N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323605", "EXTRACTSCAN": "2066", "SCANS": "2066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0203910000-000ed0961cefecfeb3f3"}, "peaks": [[78.958199, 91.0], [110.035698, 23.0], [158.924393, 190.0], [176.936493, 16.0], [272.953796, 35.0], [290.967896, 42.0], [304.033691, 77.0], [304.044891, 11.0], [322.044098, 41.0], [359.000488, 17.0], [383.998688, 208.0], [402.010498, 999.0], [531.088684, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 436.1732 Da; putative annotation: N/A; putative formula: C22H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096890_n:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323606", "EXTRACTSCAN": "2067", "SCANS": "2067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tr-9400000000-a24f2522f0e40636dcaf"}, "peaks": [[52.199902, 33.0], [54.961399, 31.0], [57.033001, 102.0], [57.973999, 41.0], [59.009701, 41.0], [59.012402, 665.0], [61.199402, 33.0], [70.908897, 30.0], [71.012299, 499.0], [75.007301, 270.0], [76.109596, 34.0], [78.957603, 360.0], [89.023003, 999.0], [96.958801, 83.0], [96.968102, 156.0], [99.043999, 167.0], [101.023102, 358.0], [113.022903, 242.0], [119.0336, 301.0], [123.412399, 32.0], [125.023399, 63.0], [127.049698, 48.0], [131.033997, 71.0], [136.200302, 34.0], [143.033707, 92.0], [151.0392, 68.0], [161.044296, 75.0], [167.032593, 38.0], [171.064896, 64.0], [175.097504, 62.0], [179.055405, 285.0], [179.174194, 39.0], [179.7621, 36.0], [181.007904, 36.0], [211.096802, 277.0], [285.194305, 54.0], [321.173889, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 130.0265 Da; putative annotation: 3-Hydroxyglutaric acid; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:2730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323607", "EXTRACTSCAN": "2068", "SCANS": "2068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600000000-fabd997b0cce51aedfa2"}, "peaks": [[50.549599, 55.0], [53.719299, 58.0], [57.034, 97.0], [59.0131, 277.0], [62.8629, 64.0], [71.013397, 481.0], [72.930702, 65.0], [72.992599, 76.0], [81.437798, 61.0], [85.029099, 999.0], [85.160103, 74.0], [89.024399, 424.0], [96.960098, 132.0], [99.008698, 236.0], [100.1101, 75.0], [101.024803, 167.0], [104.9618, 63.0], [113.0243, 121.0], [119.034798, 220.0], [119.718498, 72.0], [133.029602, 108.0], [147.029907, 412.0], [156.191406, 69.0], [161.024002, 465.0], [166.844696, 82.0], [169.542404, 72.0], [179.056, 261.0], [244.281097, 70.0], [309.083801, 99.0], [309.174286, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 226.1203 Da; putative annotation: 4-Oxododecanedioic acid; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_E5:scan:683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323608", "EXTRACTSCAN": "2069", "SCANS": "2069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-9860000000-5a47a6b80a9c91821339"}, "peaks": [[51.868599, 24.0], [53.696098, 25.0], [59.010399, 38.0], [59.013199, 738.0], [59.016102, 37.0], [71.013397, 317.0], [73.028999, 84.0], [85.029198, 52.0], [89.0242, 304.0], [101.024399, 163.0], [113.024597, 99.0], [119.035202, 105.0], [122.898003, 34.0], [152.084106, 47.0], [153.020004, 63.0], [153.091904, 94.0], [161.045395, 85.0], [163.113205, 75.0], [168.042603, 160.0], [179.055893, 50.0], [181.123703, 407.0], [183.066803, 143.0], [187.0979, 37.0], [197.0457, 45.0], [205.1241, 38.0], [223.135406, 36.0], [225.113403, 999.0], [243.123398, 41.0], [370.545502, 36.0], [405.177399, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 270.1472 Da; putative annotation: (E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:3149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323609", "EXTRACTSCAN": "2070", "SCANS": "2070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9370000000-f47852792676b175c1ed"}, "peaks": [[57.033199, 31.0], [59.0126, 999.0], [59.0154, 22.0], [71.012604, 165.0], [72.991997, 20.0], [73.039497, 41.0], [74.0233, 29.0], [78.957703, 13.0], [85.028, 37.0], [87.007599, 17.0], [87.055, 53.0], [88.039001, 26.0], [89.023201, 330.0], [91.796898, 34.0], [91.803299, 17.0], [93.033096, 15.0], [95.012497, 17.0], [96.9589, 14.0], [99.0075, 13.0], [99.0439, 112.0], [101.023201, 121.0], [109.015701, 27.0], [113.023201, 88.0], [116.070503, 38.0], [119.033897, 97.0], [123.044296, 23.0], [127.050499, 14.0], [130.086304, 115.0], [137.023499, 32.0], [144.076797, 26.0], [147.044006, 21.0], [152.011093, 15.0], [161.023697, 20.0], [164.071304, 57.0], [165.127594, 77.0], [167.034195, 25.0], [177.102402, 15.0], [186.124405, 27.0], [189.128296, 17.0], [207.138397, 164.0], [209.117798, 508.0], [225.149307, 142.0], [239.153107, 12.0], [251.128906, 108.0], [257.161713, 15.0], [269.139587, 670.0], [357.145599, 35.0], [405.213806, 20.0], [413.277588, 28.0], [449.2034, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 176.0682 Da; putative annotation: METHYL GALACTOSIDE; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:2511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323610", "EXTRACTSCAN": "2071", "SCANS": "2071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9310000000-8e67218c1df50840e327"}, "peaks": [[53.717602, 215.0], [59.0131, 999.0], [71.013298, 869.0], [71.513, 212.0], [72.7565, 204.0], [72.992599, 210.0], [84.605698, 243.0], [85.029099, 923.0], [87.008598, 221.0], [89.0243, 863.0], [92.7845, 199.0], [96.003197, 222.0], [101.024399, 275.0], [113.024597, 297.0], [119.035301, 272.0], [134.037506, 242.0], [161.046402, 322.0], [179.056, 505.0], [295.139191, 641.0], [297.128296, 220.0], [310.493988, 228.0], [347.207397, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 106.9857 Da; putative annotation: N/A; putative formula: CHNO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_E1_F2:scan:704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323611", "EXTRACTSCAN": "2072", "SCANS": "2072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-ba4c4c61ccb8d1fc76af"}, "peaks": [[57.1068, 11.0], [61.987801, 24.0], [65.844902, 11.0], [77.623299, 10.0], [79.751701, 11.0], [98.722198, 11.0], [105.033997, 13.0], [114.740898, 11.0], [116.049797, 11.0], [116.148499, 12.0], [132.044907, 42.0], [133.028793, 29.0], [138.449707, 12.0], [159.032501, 51.0], [160.0401, 999.0], [160.051605, 17.0], [171.122101, 11.0], [173.457397, 46.0], [179.222305, 10.0], [204.029495, 48.0], [226.410004, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 219.1109 Da; putative annotation: N/A; putative formula: C9H17NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323612", "EXTRACTSCAN": "2073", "SCANS": "2073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-483b30da0c1188bb7db3"}, "peaks": [[52.2103, 25.0], [55.502102, 24.0], [56.812698, 29.0], [59.0135, 43.0], [71.014, 45.0], [72.992996, 50.0], [73.012604, 33.0], [79.611099, 31.0], [80.971001, 29.0], [85.029198, 93.0], [88.0401, 113.0], [89.038399, 29.0], [90.985298, 40.0], [92.062897, 41.0], [92.687103, 30.0], [95.013702, 55.0], [102.811203, 27.0], [113.016296, 39.0], [113.0243, 999.0], [131.035095, 55.0], [133.013901, 37.0], [148.100494, 30.0], [175.024597, 404.0], [203.536499, 32.0], [218.103699, 251.0], [229.223099, 32.0], [252.461594, 33.0], [394.140503, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 274.1697 Da; putative annotation: N/A; putative formula: C14H27O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_AfricanAmericanPlasma:scan:5712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323613", "EXTRACTSCAN": "2074", "SCANS": "2074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2911100000-e2f45090b1a888b0b64d"}, "peaks": [[51.9174, 23.0], [52.921398, 21.0], [53.208199, 20.0], [59.0135, 47.0], [59.7612, 26.0], [62.150299, 22.0], [64.438904, 22.0], [65.1371, 25.0], [65.195297, 22.0], [71.013901, 30.0], [72.992897, 72.0], [74.359497, 24.0], [85.029404, 98.0], [89.0243, 47.0], [95.013802, 70.0], [96.9692, 25.0], [103.003601, 51.0], [103.378799, 28.0], [113.024399, 999.0], [131.035004, 39.0], [133.014099, 134.0], [140.276306, 30.0], [151.002304, 28.0], [159.118103, 38.0], [172.952301, 32.0], [175.024704, 465.0], [175.038895, 21.0], [193.036301, 43.0], [205.123596, 66.0], [255.233307, 62.0], [256.236115, 126.0], [274.362091, 31.0], [278.984406, 31.0], [313.2388, 123.0], [344.978912, 39.0], [381.156006, 140.0], [385.22229, 32.0], [448.97229, 29.0], [449.246399, 40.0], [449.30249, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Tyr (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_BreastMilk:scan:3746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323614", "EXTRACTSCAN": "2075", "SCANS": "2075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0109000000-d6836f3da5a4f25533c8"}, "peaks": [[71.024902, 30.0], [163.038696, 15.0], [163.088699, 25.0], [168.324097, 11.0], [180.066803, 47.0], [191.082596, 105.0], [221.092896, 23.0], [266.11911, 11.0], [283.145996, 28.0], [327.13501, 999.0], [349.116791, 45.0], [395.120697, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 274.1186 Da; putative annotation: N/A; putative formula: C20H18O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_HypertriglyceridemicPlasma:scan:5673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323615", "EXTRACTSCAN": "2076", "SCANS": "2076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-29e02b41675f23bc5ba2"}, "peaks": [[54.937599, 20.0], [57.534599, 17.0], [57.5653, 17.0], [59.013401, 43.0], [59.111099, 21.0], [71.013603, 50.0], [72.992897, 80.0], [85.029404, 184.0], [89.024101, 63.0], [95.013702, 47.0], [95.323799, 21.0], [100.685997, 18.0], [103.0037, 24.0], [111.999397, 20.0], [112.007202, 21.0], [113.016296, 32.0], [113.024399, 999.0], [115.003304, 31.0], [129.019394, 34.0], [131.035095, 37.0], [133.014206, 127.0], [136.700394, 25.0], [157.014603, 45.0], [159.117905, 67.0], [161.449997, 24.0], [175.024704, 388.0], [193.035797, 91.0], [205.123993, 75.0], [256.23819, 52.0], [313.239502, 71.0], [381.155212, 122.0], [448.981293, 28.0], [449.233795, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 268.131 Da; putative annotation: N/A; putative formula: C14H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323616", "EXTRACTSCAN": "2077", "SCANS": "2077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2930000000-796df809da2da1317365"}, "peaks": [[57.034302, 12.0], [59.013599, 42.0], [71.013702, 34.0], [72.992996, 56.0], [73.029297, 15.0], [75.008698, 14.0], [85.029404, 187.0], [89.0243, 28.0], [95.013702, 59.0], [99.008598, 14.0], [101.024399, 25.0], [103.003601, 47.0], [113.024399, 999.0], [115.002998, 11.0], [129.019501, 18.0], [131.034897, 44.0], [133.014099, 19.0], [157.013901, 18.0], [175.024597, 217.0], [179.143906, 30.0], [193.035202, 112.0], [223.133804, 258.0], [267.12381, 287.0], [267.196289, 13.0], [443.223999, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385380-02!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 626.1438 Da; putative annotation: N/A; putative formula: C35H22N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1251.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_RE12_01_3182:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323617", "EXTRACTSCAN": "2078", "SCANS": "2078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0019008000-80d2eeea8068435f8f7b"}, "peaks": [[151.003098, 15.0], [169.014603, 11.0], [179.002106, 27.0], [216.040604, 12.0], [255.030106, 31.0], [271.025208, 120.0], [272.033386, 41.0], [299.016388, 43.0], [300.027802, 983.0], [301.0336, 295.0], [302.040802, 14.0], [625.14032, 999.0], [626.143494, 220.0], [627.144287, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 87.0584 Da; putative annotation: N/A; putative formula: C4H10NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P5B:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323618", "EXTRACTSCAN": "2079", "SCANS": "2079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0890000000-f1d3f3ffaa87155a404d"}, "peaks": [[57.4548, 18.0], [75.3508, 16.0], [85.717903, 17.0], [136.4478, 17.0], [144.045105, 283.0], [145.048203, 348.0], [145.053696, 37.0], [146.051407, 337.0], [146.056396, 25.0], [147.059601, 129.0], [154.947098, 37.0], [158.143997, 18.0], [161.919296, 19.0], [173.463699, 54.0], [188.985306, 86.0], [193.210205, 15.0], [217.093704, 156.0], [218.096497, 999.0], [233.119995, 375.0], [233.1539, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of myo-Inositol (delta mass: 59.938 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_F6_F12:scan:3717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323619", "EXTRACTSCAN": "2080", "SCANS": "2080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-f5bb94e31974388cbce1"}, "peaks": [[71.013496, 26.0], [83.0131, 12.0], [85.029198, 44.0], [87.008499, 228.0], [89.023697, 12.0], [97.029198, 27.0], [99.008499, 54.0], [101.0242, 20.0], [113.023697, 12.0], [117.018997, 52.0], [125.024101, 35.0], [129.018799, 11.0], [141.017197, 26.0], [159.029404, 23.0], [161.045197, 257.0], [173.464401, 10.0], [177.039597, 12.0], [179.055695, 999.0], [179.063995, 14.0], [179.069397, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 294.1452 Da; putative annotation: N/A; putative formula: C13H14N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_23_HILICneg:scan:12242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323620", "EXTRACTSCAN": "2081", "SCANS": "2081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-9830500000-f296dcea26a70fb3a134"}, "peaks": [[42.926899, 116.0], [50.618099, 140.0], [59.013901, 276.0], [61.9884, 180.0], [71.014198, 251.0], [81.917198, 140.0], [88.040497, 272.0], [89.024803, 353.0], [101.025497, 139.0], [104.203903, 128.0], [107.852303, 146.0], [146.551407, 137.0], [151.061203, 999.0], [283.104492, 617.0], [288.709015, 144.0], [401.180603, 292.0], [445.220001, 856.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 330.0601 Da; putative annotation: N/A; putative formula: C14H10N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-NEB24a:scan:4781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323621", "EXTRACTSCAN": "2082", "SCANS": "2082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2390000000-c2f8ae422f8e09e73c90"}, "peaks": [[57.032902, 18.0], [84.019897, 11.0], [85.027802, 288.0], [129.0177, 30.0], [133.012497, 17.0], [147.028793, 26.0], [167.019806, 88.0], [179.033905, 17.0], [191.0186, 235.0], [209.029404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Thr (delta mass: 82.0034 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_AAM_S1_W1:scan:2571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323622", "EXTRACTSCAN": "2083", "SCANS": "2083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06si-1930000000-f16b6bb7f18118ee06d1"}, "peaks": [[56.015701, 22.0], [74.0261, 140.0], [83.023499, 27.0], [87.056801, 138.0], [88.043297, 28.0], [99.056999, 39.0], [104.038597, 81.0], [116.068703, 43.0], [131.046005, 999.0], [140.034698, 12.0], [143.051407, 71.0], [145.061096, 48.0], [161.057098, 517.0], [175.070602, 79.0], [205.084396, 646.0], [243.138901, 62.0], [269.115814, 16.0], [287.088013, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 135.9813 Da; putative annotation: N/A; putative formula: C7H4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_06:scan:842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323623", "EXTRACTSCAN": "2084", "SCANS": "2084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-0900000000-2a4befe24cdcf65df3fd"}, "peaks": [[59.013802, 51.0], [61.988998, 30.0], [77.041199, 50.0], [98.0252, 38.0], [107.0373, 39.0], [108.046501, 208.0], [121.029503, 31.0], [121.052597, 115.0], [122.061699, 810.0], [123.036201, 42.0], [138.055695, 269.0], [149.045807, 93.0], [150.0401, 70.0], [150.055099, 999.0], [166.052795, 270.0], [168.064804, 946.0], [190.020401, 26.0], [201.073196, 27.0], [244.075806, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 70.0064 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323624", "EXTRACTSCAN": "2085", "SCANS": "2085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r99-9620000000-33af56df77264896fb9f"}, "peaks": [[59.012798, 999.0], [71.012703, 793.0], [73.397903, 174.0], [84.838997, 171.0], [85.028397, 203.0], [87.008102, 232.0], [89.023399, 857.0], [99.4133, 165.0], [101.023399, 342.0], [113.023399, 507.0], [119.034103, 249.0], [125.023003, 200.0], [128.034698, 596.0], [154.0616, 247.0], [154.257507, 177.0], [161.045502, 239.0], [208.436203, 162.0], [220.787003, 179.0], [221.217194, 212.0], [226.757202, 166.0], [254.626404, 200.0], [346.780792, 187.0], [411.146088, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Anserine; LC-tDDA; CE10 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_E7_n:scan:25", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323625", "EXTRACTSCAN": "2086", "SCANS": "2086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-1980000000-b485bf36d3381180de30"}, "peaks": [[58.0284, 136.0], [87.055, 57.0], [102.955399, 22.0], [151.050201, 28.0], [166.097702, 150.0], [168.076904, 770.0], [195.124405, 38.0], [239.114807, 999.0], [307.194794, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 92.0988 Da; putative annotation: N/A; putative formula: C8H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:8562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323626", "EXTRACTSCAN": "2087", "SCANS": "2087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-9622000000-c9969aa0db383e962256"}, "peaks": [[50.811901, 156.0], [50.890598, 161.0], [51.479698, 154.0], [51.844799, 144.0], [53.177898, 159.0], [53.460499, 177.0], [53.7001, 169.0], [57.2015, 179.0], [58.149502, 178.0], [59.013, 619.0], [59.948898, 172.0], [62.047298, 175.0], [63.679798, 174.0], [70.684097, 220.0], [71.0131, 840.0], [82.171501, 197.0], [86.426003, 217.0], [89.024002, 999.0], [91.914597, 229.0], [97.291901, 210.0], [101.0242, 860.0], [107.384598, 186.0], [107.675903, 181.0], [113.0243, 448.0], [119.034698, 517.0], [140.098907, 210.0], [155.882507, 228.0], [161.045593, 623.0], [164.469803, 232.0], [179.056396, 520.0], [193.916702, 214.0], [223.425201, 219.0], [224.252701, 227.0], [253.518906, 208.0], [297.167999, 248.0], [299.991302, 715.0], [300.998505, 842.0], [321.077698, 360.0], [341.110809, 222.0], [387.203094, 330.0], [432.079803, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 270.1827 Da; putative annotation: N/A; putative formula: C15H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:10992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323627", "EXTRACTSCAN": "2088", "SCANS": "2088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02br-9830000000-188932295925324ebf0f"}, "peaks": [[52.766499, 70.0], [53.6912, 71.0], [57.382702, 90.0], [57.650101, 85.0], [59.0131, 474.0], [60.355301, 87.0], [71.013298, 454.0], [76.756302, 79.0], [85.028999, 121.0], [87.518097, 103.0], [89.024002, 999.0], [91.913696, 139.0], [101.0243, 262.0], [101.390602, 98.0], [113.024399, 235.0], [119.034698, 535.0], [125.0243, 109.0], [125.8377, 87.0], [130.036102, 84.0], [135.008698, 104.0], [149.603699, 92.0], [151.003601, 103.0], [153.018997, 88.0], [161.0457, 280.0], [169.014297, 133.0], [179.055801, 422.0], [200.241394, 97.0], [241.984604, 87.0], [242.059296, 247.0], [243.065598, 105.0], [271.487701, 111.0], [277.129791, 389.0], [405.120087, 134.0], [440.663513, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 100.0162 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:4348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323628", "EXTRACTSCAN": "2089", "SCANS": "2089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ko-9611000000-267fcf57b6664374896f"}, "peaks": [[51.181099, 124.0], [52.946301, 132.0], [59.0131, 427.0], [61.400101, 144.0], [61.563801, 130.0], [64.087196, 140.0], [71.013298, 378.0], [78.468498, 136.0], [80.376701, 142.0], [87.338097, 143.0], [87.571198, 168.0], [88.289597, 177.0], [89.024101, 999.0], [92.590302, 187.0], [101.024002, 267.0], [113.024696, 191.0], [113.3004, 154.0], [119.035004, 429.0], [154.113693, 157.0], [164.857193, 191.0], [165.055603, 201.0], [179.056503, 315.0], [191.035202, 590.0], [251.521606, 170.0], [265.604706, 151.0], [275.019714, 205.0], [279.673889, 163.0], [334.986389, 166.0], [341.108093, 467.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 234.1113 Da; putative annotation: N/A; putative formula: C11H22OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323629", "EXTRACTSCAN": "2090", "SCANS": "2090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9710000000-58d4cbc6255564206455"}, "peaks": [[57.034302, 11.0], [59.013901, 612.0], [71.014297, 322.0], [71.020401, 25.0], [89.024002, 999.0], [101.024696, 248.0], [113.022903, 112.0], [119.034599, 33.0], [131.033005, 17.0], [143.037094, 108.0], [149.041, 55.0], [153.067001, 250.0], [161.047104, 209.0], [165.062897, 77.0], [179.053696, 591.0], [233.104797, 206.0], [233.119904, 46.0], [255.1745, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323630", "EXTRACTSCAN": "2091", "SCANS": "2091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9320000000-d09342414d745e10dfc4"}, "peaks": [[55.017799, 48.0], [58.0051, 18.0], [59.012798, 999.0], [59.016399, 20.0], [71.012802, 581.0], [72.992104, 49.0], [73.028198, 41.0], [74.023499, 37.0], [83.012802, 60.0], [85.028603, 109.0], [87.007698, 113.0], [87.055199, 23.0], [89.016998, 20.0], [89.023399, 848.0], [89.0299, 19.0], [93.033501, 79.0], [99.007401, 25.0], [101.016197, 19.0], [101.023399, 366.0], [111.007401, 47.0], [111.043701, 36.0], [113.023499, 90.0], [121.914299, 20.0], [125.023399, 20.0], [128.034302, 18.0], [129.018204, 56.0], [131.0336, 26.0], [143.034195, 22.0], [143.960907, 27.0], [144.981094, 64.0], [159.028198, 24.0], [160.8918, 81.0], [160.974197, 21.0], [161.972107, 21.0], [162.991394, 24.0], [172.975998, 48.0], [173.0439, 114.0], [187.008102, 30.0], [190.986206, 35.0], [191.054596, 25.0], [203.067001, 92.0], [203.102905, 22.0], [214.985596, 36.0], [215.055099, 22.0], [232.9711, 26.0], [232.996704, 28.0], [233.029907, 65.0], [233.065201, 366.0], [233.110306, 102.0], [233.1548, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 336.194 Da; putative annotation: N/A; putative formula: C19H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:11390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323631", "EXTRACTSCAN": "2092", "SCANS": "2092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9831000000-ae60da60deefcc994c4d"}, "peaks": [[51.1521, 84.0], [52.095402, 92.0], [56.450901, 77.0], [59.013199, 526.0], [60.911701, 79.0], [62.909901, 77.0], [65.039101, 127.0], [65.340599, 84.0], [71.013298, 484.0], [74.389397, 123.0], [80.657303, 81.0], [87.008499, 150.0], [89.0242, 999.0], [91.913498, 390.0], [97.065598, 393.0], [101.0243, 277.0], [112.985802, 136.0], [113.024399, 312.0], [113.908401, 94.0], [116.928703, 127.0], [119.034798, 498.0], [121.066002, 265.0], [125.097099, 175.0], [128.5634, 97.0], [130.7397, 98.0], [143.035004, 206.0], [161.118301, 112.0], [169.014297, 156.0], [179.055603, 197.0], [182.354797, 108.0], [185.118103, 504.0], [191.752197, 93.0], [196.295197, 119.0], [209.118301, 155.0], [211.133499, 187.0], [215.128906, 127.0], [222.891205, 93.0], [232.243607, 99.0], [235.133896, 396.0], [243.004196, 100.0], [249.056503, 88.0], [289.181305, 141.0], [307.191315, 262.0], [323.227905, 113.0], [341.107697, 250.0], [375.598114, 100.0], [398.83551, 111.0], [542.977722, 114.0], [573.802124, 133.0], [595.418579, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 143.0373 Da; putative annotation: N/A; putative formula: C9H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_P:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323632", "EXTRACTSCAN": "2093", "SCANS": "2093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-4900000000-943d34c7f5bb0b801452"}, "peaks": [[59.013302, 218.0], [71.013298, 118.0], [72.992599, 249.0], [73.028999, 94.0], [75.008202, 11.0], [85.029198, 200.0], [89.024101, 131.0], [95.013603, 48.0], [99.008698, 22.0], [101.0243, 120.0], [103.003601, 155.0], [113.024498, 530.0], [114.027802, 16.0], [116.050697, 34.0], [129.019394, 30.0], [131.035004, 150.0], [133.014206, 35.0], [149.045502, 11.0], [157.014206, 38.0], [160.040405, 56.0], [163.024902, 27.0], [175.024704, 63.0], [193.035294, 999.0], [194.038498, 32.0], [336.148712, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 243.0567 Da; putative annotation: N/A; putative formula: C10H13NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Q:scan:795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323633", "EXTRACTSCAN": "2094", "SCANS": "2094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-2920000000-8ec0224cd8caf47333cd"}, "peaks": [[57.034, 30.0], [59.013302, 54.0], [71.013397, 64.0], [72.992699, 55.0], [73.028999, 62.0], [75.008301, 26.0], [85.029198, 354.0], [87.008598, 12.0], [95.013702, 101.0], [99.008598, 20.0], [101.024399, 32.0], [103.003601, 19.0], [113.024498, 999.0], [114.027901, 27.0], [115.003799, 32.0], [122.028198, 57.0], [124.0075, 13.0], [129.019699, 23.0], [131.035095, 50.0], [157.014404, 25.0], [165.055496, 20.0], [172.053299, 21.0], [175.024902, 132.0], [198.059402, 960.0], [199.062897, 43.0], [242.049301, 702.0], [243.051193, 27.0], [349.053314, 60.0], [350.055389, 21.0], [350.164703, 14.0], [417.175598, 59.0], [418.167511, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 421.0788 Da; putative annotation: N/A; putative formula: C16H16N5O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_U:scan:1219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323634", "EXTRACTSCAN": "2095", "SCANS": "2095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-25f5a79602d6ef656d1e"}, "peaks": [[57.033699, 14.0], [59.012901, 32.0], [71.0131, 55.0], [72.992401, 81.0], [85.028999, 250.0], [89.023804, 12.0], [95.013496, 80.0], [103.003502, 13.0], [113.024399, 999.0], [114.027702, 12.0], [115.003899, 26.0], [131.035095, 21.0], [133.014496, 28.0], [141.001602, 84.0], [154.995697, 10.0], [164.075607, 11.0], [175.024796, 369.0], [192.973404, 25.0], [197.9991, 11.0], [198.059494, 75.0], [240.106598, 12.0], [284.096405, 297.0], [285.098907, 13.0], [298.111786, 110.0], [352.083099, 27.0], [460.126892, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309019 Feruloyl quinic acid (isomer of 887, 888) (delta mass: 921.0302 Da; putative annotation: N/A; putative formula: C35H23N9O14S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1288.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8492:scan:239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323635", "EXTRACTSCAN": "2096", "SCANS": "2096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0902000000-f65158dc85f88086c96a"}, "peaks": [[117.035103, 15.0], [134.037292, 272.0], [135.041199, 10.0], [149.060394, 42.0], [155.035004, 33.0], [173.046097, 63.0], [191.057007, 72.0], [193.050705, 999.0], [194.054901, 46.0], [367.104797, 333.0], [368.109985, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:2463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323636", "EXTRACTSCAN": "2097", "SCANS": "2097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-9e56e6fb5cf995a9e23a"}, "peaks": [[72.045403, 19.0], [127.051201, 224.0], [140.0466, 124.0], [154.062103, 328.0], [183.0522, 32.0], [197.067902, 999.0], [225.062897, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.9584 Da; putative annotation: N/A; putative formula: C3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:1061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323637", "EXTRACTSCAN": "2098", "SCANS": "2098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m5r-5922000000-3202443ee65d0caf28f9"}, "peaks": [[59.013802, 565.0], [71.013802, 697.0], [89.024696, 999.0], [95.050201, 262.0], [101.0243, 210.0], [109.8032, 164.0], [113.024101, 339.0], [115.475304, 181.0], [119.034599, 324.0], [125.024002, 222.0], [132.655807, 183.0], [161.0242, 214.0], [161.044205, 232.0], [177.014099, 354.0], [179.050995, 305.0], [181.045105, 990.0], [186.382004, 178.0], [207.131104, 193.0], [213.305695, 405.0], [219.976196, 202.0], [227.663498, 189.0], [304.809814, 561.0], [304.844604, 198.0], [343.164886, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 161.8878 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.944000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323638", "EXTRACTSCAN": "2099", "SCANS": "2099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9400000000-d08a0231cc49977c763d"}, "peaks": [[55.018902, 24.0], [57.0345, 32.0], [58.0061, 55.0], [59.013901, 999.0], [59.021, 15.0], [71.014, 636.0], [72.993202, 60.0], [73.029701, 15.0], [83.014099, 18.0], [85.029701, 82.0], [87.008797, 29.0], [89.024597, 699.0], [95.014099, 27.0], [101.024597, 271.0], [113.024498, 199.0], [119.035103, 279.0], [131.035294, 50.0], [143.035202, 76.0], [149.045593, 31.0], [161.045593, 75.0], [179.050797, 228.0], [213.326004, 19.0], [304.833313, 12.0], [341.062286, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:3989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323639", "EXTRACTSCAN": "2100", "SCANS": "2100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-904feac3b2d326d795f9"}, "peaks": [[71.013397, 16.0], [81.034203, 22.0], [87.0084, 36.0], [99.045403, 13.0], [109.029404, 185.0], [125.024498, 130.0], [127.0401, 398.0], [143.034805, 49.0], [153.019302, 140.0], [171.029907, 999.0], [189.040497, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyldihydrosphingosine (delta mass: 224.2159 Da; putative annotation: N/A; putative formula: C15H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.517000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:29008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323640", "EXTRACTSCAN": "2101", "SCANS": "2101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4029000000-f864a6bb85087cd7b6ea"}, "peaks": [[57.034698, 41.0], [58.029999, 28.0], [59.014, 68.0], [84.0457, 510.0], [100.040703, 107.0], [239.238602, 174.0], [253.254303, 27.0], [268.265289, 42.0], [282.281006, 11.0], [294.281006, 196.0], [300.291809, 31.0], [308.296692, 22.0], [310.276093, 158.0], [324.292114, 34.0], [328.286194, 12.0], [342.302185, 999.0], [356.318207, 117.0], [550.520081, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 746.239 Da; putative annotation: N/A; putative formula: C32H46N2O14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "921.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_U:scan:1239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323641", "EXTRACTSCAN": "2102", "SCANS": "2102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3920000000-ae308d31884d1e0b589c"}, "peaks": [[57.033699, 15.0], [59.013, 52.0], [63.961601, 11.0], [64.969498, 25.0], [71.013199, 62.0], [72.9925, 78.0], [73.0289, 12.0], [85.028999, 250.0], [89.024002, 20.0], [95.013603, 88.0], [99.008499, 14.0], [103.003502, 28.0], [113.024399, 999.0], [114.027702, 21.0], [115.003601, 43.0], [129.019302, 13.0], [131.034897, 26.0], [133.014206, 47.0], [139.993805, 10.0], [141.001602, 105.0], [157.014206, 19.0], [164.075195, 19.0], [175.024796, 414.0], [198.059494, 110.0], [240.106201, 24.0], [284.096191, 400.0], [285.099304, 22.0], [460.127686, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 649.6356 Da; putative annotation: N/A; putative formula: C38H79N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "828.692000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323642", "EXTRACTSCAN": "2103", "SCANS": "2103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9400001000-e0e0ece1d30701058b5e"}, "peaks": [[58.004902, 12.0], [59.012699, 999.0], [71.012802, 639.0], [72.991997, 16.0], [73.028503, 16.0], [83.012901, 17.0], [85.028503, 41.0], [87.007797, 34.0], [88.039497, 11.0], [89.023499, 913.0], [95.012901, 27.0], [101.023598, 656.0], [113.023804, 290.0], [119.034401, 243.0], [131.034393, 44.0], [143.0345, 42.0], [149.0457, 19.0], [161.045197, 26.0], [179.055603, 28.0], [281.247589, 71.0], [282.251007, 15.0], [282.27951, 108.0], [337.347198, 97.0], [339.325012, 16.0], [365.340607, 21.0], [367.355591, 14.0], [368.3591, 13.0], [383.352203, 34.0], [408.383301, 29.0], [648.631287, 258.0], [666.641174, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 237.1445 Da; putative annotation: N/A; putative formula: C8H15N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:8976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323643", "EXTRACTSCAN": "2104", "SCANS": "2104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-540b6f09a931c9c9cac9"}, "peaks": [[51.227501, 54.0], [51.827202, 55.0], [52.120098, 53.0], [54.9767, 51.0], [59.013199, 498.0], [60.541302, 52.0], [61.865101, 51.0], [66.532402, 56.0], [69.591904, 60.0], [71.013298, 446.0], [72.636902, 64.0], [77.454201, 55.0], [83.013496, 76.0], [89.024101, 999.0], [91.911598, 124.0], [91.9142, 237.0], [101.0243, 276.0], [108.567299, 55.0], [113.0242, 235.0], [119.034897, 283.0], [119.995903, 62.0], [121.226402, 66.0], [131.035202, 85.0], [143.035004, 85.0], [146.059799, 70.0], [149.993805, 64.0], [167.811203, 68.0], [179.056198, 214.0], [247.072403, 73.0], [299.990997, 312.0], [357.456512, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 235.9904 Da; putative annotation: N/A; putative formula: C10H8N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:1213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323644", "EXTRACTSCAN": "2105", "SCANS": "2105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1910000000-aeb0759d59ac04a2fe65"}, "peaks": [[53.012699, 25.0], [54.159, 23.0], [58.269299, 26.0], [85.029198, 89.0], [87.008301, 189.0], [95.614601, 32.0], [96.9599, 43.0], [106.610397, 27.0], [111.008797, 866.0], [112.0121, 36.0], [120.668701, 36.0], [128.035095, 33.0], [129.019394, 56.0], [133.900208, 29.0], [134.847794, 28.0], [136.026306, 27.0], [137.955307, 29.0], [145.398697, 28.0], [166.946503, 48.0], [173.009094, 60.0], [191.019608, 999.0], [192.022995, 106.0], [192.962296, 46.0], [218.988205, 42.0], [232.988098, 32.0], [234.973099, 127.0], [234.983994, 40.0], [236.998901, 37.0], [248.782196, 33.0], [249.9879, 32.0], [252.946701, 78.0], [322.951904, 51.0], [376.254791, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 206.0401 Da; putative annotation: N/A; putative formula: C11H10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:1850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323645", "EXTRACTSCAN": "2106", "SCANS": "2106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9620000000-0a0300f7ff9f97c11f2d"}, "peaks": [[54.090801, 19.0], [57.0331, 33.0], [59.012299, 45.0], [62.791401, 20.0], [71.012299, 55.0], [71.023201, 25.0], [72.991501, 25.0], [75.007301, 75.0], [78.957603, 84.0], [83.012299, 27.0], [85.027802, 80.0], [87.006798, 20.0], [88.038696, 38.0], [89.0065, 25.0], [89.022797, 999.0], [90.004402, 25.0], [92.926399, 41.0], [96.961601, 23.0], [96.967499, 95.0], [99.007301, 54.0], [103.9188, 33.0], [111.007202, 44.0], [112.001999, 22.0], [113.022202, 25.0], [114.017899, 34.0], [115.001999, 106.0], [115.038696, 26.0], [124.005402, 116.0], [128.033493, 27.0], [129.017593, 192.0], [130.0858, 39.0], [131.088501, 21.0], [133.013107, 20.0], [148.005203, 33.0], [167.019196, 167.0], [179.080704, 63.0], [180.065201, 75.0], [181.878296, 23.0], [182.904007, 27.0], [183.014694, 92.0], [188.018402, 31.0], [198.9366, 36.0], [199.521606, 22.0], [205.032898, 107.0], [210.005798, 75.0], [251.101501, 42.0], [294.979797, 48.0], [295.060303, 33.0], [295.09549, 148.0], [295.225311, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 106.0415 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run555:scan:3180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323646", "EXTRACTSCAN": "2107", "SCANS": "2107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006w-6907600000-3d05f413021e71944405"}, "peaks": [[57.0341, 11.0], [57.0984, 10.0], [58.0051, 13.0], [59.0131, 154.0], [61.248501, 11.0], [71.013298, 248.0], [72.992798, 30.0], [73.029297, 12.0], [83.013603, 13.0], [83.102898, 11.0], [85.029404, 60.0], [85.652, 11.0], [87.008499, 24.0], [89.0242, 437.0], [95.013397, 16.0], [99.008698, 34.0], [100.5952, 12.0], [101.024399, 234.0], [105.107399, 14.0], [113.024498, 185.0], [119.035103, 162.0], [121.029602, 59.0], [123.045197, 299.0], [131.035202, 18.0], [134.055893, 12.0], [143.035202, 66.0], [146.110504, 12.0], [149.045105, 19.0], [161.024399, 30.0], [161.045197, 136.0], [179.056107, 203.0], [181.220505, 12.0], [223.253906, 13.0], [319.73999, 18.0], [323.098602, 447.0], [341.108887, 769.0], [447.095612, 35.0], [447.150696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 163.1233 Da; putative annotation: N/A; putative formula: C8H13N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:13163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323647", "EXTRACTSCAN": "2108", "SCANS": "2108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-7609110000-3649ac7ca7b209dd6882"}, "peaks": [[49.5186, 96.0], [58.930599, 103.0], [59.013901, 496.0], [71.013901, 627.0], [89.024101, 496.0], [101.024498, 211.0], [111.008598, 98.0], [113.024597, 219.0], [119.0355, 177.0], [120.038597, 129.0], [137.114594, 99.0], [154.272797, 101.0], [171.077698, 198.0], [179.056503, 200.0], [180.058395, 146.0], [332.939392, 117.0], [341.109802, 632.0], [342.111786, 999.0], [355.998993, 100.0], [386.1698, 239.0], [430.191315, 157.0], [474.222809, 249.0], [504.234589, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 392.0944 Da; putative annotation: N/A; putative formula: C20H16N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_29_HILICneg:scan:13237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323648", "EXTRACTSCAN": "2109", "SCANS": "2109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-7520090000-91c5165dce6c9fbc9406"}, "peaks": [[41.3591, 43.0], [59.014, 377.0], [71.014099, 259.0], [84.361801, 37.0], [89.024696, 424.0], [101.024803, 168.0], [107.303902, 41.0], [113.024902, 119.0], [132.405899, 42.0], [143.035904, 78.0], [147.683502, 40.0], [153.016205, 59.0], [161.045197, 40.0], [165.017197, 53.0], [179.056793, 262.0], [221.067703, 175.0], [243.049301, 229.0], [341.109497, 77.0], [503.1633, 999.0], [525.144226, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoraphanin (delta mass: 475.0075 Da; putative annotation: N/A; putative formula: C10H17N7O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_3_Col_Amb_0h_5ul_ddms2:scan:1793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323649", "EXTRACTSCAN": "2110", "SCANS": "2110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9201200000-f3fabd0288d30208d599"}, "peaks": [[64.365997, 35.0], [64.779099, 41.0], [67.755699, 42.0], [74.769402, 37.0], [74.990196, 244.0], [79.956497, 170.0], [90.5476, 37.0], [92.790604, 35.0], [95.951401, 809.0], [96.959297, 999.0], [97.106903, 40.0], [101.811302, 38.0], [113.249298, 39.0], [114.783401, 33.0], [121.649101, 37.0], [124.158798, 37.0], [128.157196, 38.0], [152.916901, 50.0], [171.153503, 47.0], [178.012299, 35.0], [178.017303, 216.0], [195.886093, 36.0], [205.327499, 40.0], [221.009705, 50.0], [259.012787, 51.0], [261.650787, 38.0], [261.786987, 39.0], [334.789886, 46.0], [362.327606, 45.0], [372.043304, 190.0], [421.018005, 61.0], [436.041107, 514.0], [442.702789, 40.0], [585.223511, 45.0], [716.965027, 40.0], [745.231384, 40.0], [818.040588, 41.0], [878.272705, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ()-Naringenin - 40.0 eV (delta mass: 146.0577 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_53_Col_FR_6h_5ul_ddms2:scan:3992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323650", "EXTRACTSCAN": "2111", "SCANS": "2111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-1950000000-6dc4a4f91ee4378846b2"}, "peaks": [[59.640499, 11.0], [63.0229, 36.0], [65.002098, 123.0], [83.012604, 62.0], [93.033302, 93.0], [107.012604, 145.0], [108.020302, 14.0], [117.726898, 12.0], [119.049004, 704.0], [125.023201, 15.0], [145.028198, 16.0], [151.002502, 516.0], [165.018097, 17.0], [169.013306, 26.0], [177.018402, 52.0], [187.039505, 10.0], [271.060608, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MEHP (delta mass: 208.0764 Da; putative annotation: N/A; putative formula: C10H13N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_55_Col_FR_6h_5ul_ddms2:scan:7565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323651", "EXTRACTSCAN": "2112", "SCANS": "2112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005a-4950100000-0666b6a20be4bdf9ef1f"}, "peaks": [[61.987099, 11.0], [71.810204, 11.0], [72.255997, 11.0], [75.022797, 46.0], [78.404404, 12.0], [78.462898, 14.0], [79.9561, 101.0], [91.500603, 11.0], [92.979897, 15.0], [95.950897, 37.0], [96.958801, 871.0], [107.048897, 63.0], [110.013199, 11.0], [110.888496, 11.0], [121.028198, 339.0], [122.974297, 21.0], [127.111504, 516.0], [134.035995, 999.0], [135.043594, 42.0], [147.007599, 92.0], [165.018204, 17.0], [169.933899, 11.0], [185.087006, 14.0], [188.034195, 23.0], [202.9505, 29.0], [205.158798, 58.0], [207.068497, 146.0], [209.084106, 38.0], [216.548599, 11.0], [233.153702, 115.0], [254.714905, 13.0], [277.143585, 931.0], [304.362091, 13.0], [338.857788, 12.0], [344.476105, 12.0], [470.4021, 16.0], [473.913086, 14.0], [485.277313, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 516.1705 Da; putative annotation: N/A; putative formula: C23H37N2O3PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323652", "EXTRACTSCAN": "2113", "SCANS": "2113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-2901000000-c6a353f7e1ddbd99c8ad"}, "peaks": [[59.013199, 46.0], [71.013298, 47.0], [73.028999, 42.0], [85.029198, 14.0], [89.024101, 144.0], [93.034302, 148.0], [99.008598, 16.0], [99.0448, 12.0], [101.0243, 56.0], [111.045097, 114.0], [113.024498, 55.0], [119.034897, 62.0], [131.034805, 13.0], [137.024307, 48.0], [143.034897, 55.0], [155.034897, 81.0], [161.045395, 29.0], [172.061295, 18.0], [173.045395, 999.0], [174.048706, 76.0], [179.055893, 111.0], [191.056, 102.0], [287.019592, 12.0], [341.108612, 329.0], [342.112, 49.0], [515.162598, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 151.0486 Da; putative annotation: N/A; putative formula: C4H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323653", "EXTRACTSCAN": "2114", "SCANS": "2114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2901000000-00a5d83eec34857a229c"}, "peaks": [[59.012402, 109.0], [71.012398, 80.0], [87.007202, 11.0], [89.022903, 206.0], [101.023003, 76.0], [107.034302, 11.0], [113.023003, 65.0], [119.0336, 103.0], [131.033905, 19.0], [133.014206, 70.0], [143.033707, 43.0], [149.044205, 11.0], [150.041, 999.0], [161.044296, 43.0], [179.054993, 138.0], [341.108398, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 189.0796 Da; putative annotation: N/A; putative formula: C11H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_07:scan:3331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323654", "EXTRACTSCAN": "2115", "SCANS": "2115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-e440a30e3e1032f11073"}, "peaks": [[59.012699, 258.0], [68.314499, 12.0], [116.049599, 113.0], [142.065506, 39.0], [144.081207, 26.0], [188.071304, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Aspartic acid - 40.0 eV (delta mass: 177.0018 Da; putative annotation: N/A; putative formula: C3H3N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:4200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323655", "EXTRACTSCAN": "2116", "SCANS": "2116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9700000000-7a08795cbe45375ef8f2"}, "peaks": [[64.871902, 17.0], [64.872398, 22.0], [64.872902, 20.0], [71.011597, 21.0], [71.0121, 94.0], [71.012703, 205.0], [71.013298, 326.0], [71.013901, 339.0], [71.014397, 224.0], [71.014999, 113.0], [71.015602, 33.0], [72.008301, 28.0], [72.008904, 38.0], [72.009499, 34.0], [72.010101, 21.0], [73.167198, 20.0], [73.167801, 24.0], [73.168404, 21.0], [88.0373, 29.0], [88.038101, 148.0], [88.038902, 456.0], [88.039703, 783.0], [88.040497, 999.0], [88.041298, 763.0], [88.042, 443.0], [88.042801, 147.0], [88.043602, 43.0], [114.016899, 17.0], [114.017998, 27.0], [114.019203, 28.0], [114.020302, 20.0], [115.000298, 30.0], [115.001404, 94.0], [115.002602, 168.0], [115.003799, 229.0], [115.004898, 188.0], [115.006104, 111.0], [115.007301, 37.0], [132.024704, 42.0], [132.026199, 179.0], [132.027603, 478.0], [132.029099, 801.0], [132.030502, 959.0], [132.031906, 695.0], [132.033401, 385.0], [132.034805, 119.0], [132.036301, 33.0], [145.640793, 21.0], [145.642395, 25.0], [145.644104, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.03 Da; putative annotation: N/A; putative formula: C7H6N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Amygdala_9_HILICneg:scan:11852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323656", "EXTRACTSCAN": "2117", "SCANS": "2117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-9502000000-682d71c27b24e65dbcb0"}, "peaks": [[40.7346, 126.0], [59.013802, 999.0], [60.0172, 160.0], [71.014198, 464.0], [74.8918, 117.0], [78.729698, 111.0], [89.0243, 984.0], [90.028297, 215.0], [101.025002, 167.0], [102.028198, 187.0], [113.024101, 146.0], [114.028297, 149.0], [119.035301, 378.0], [120.039001, 129.0], [162.050598, 141.0], [179.055405, 296.0], [180.059906, 281.0], [281.091705, 127.0], [313.112213, 125.0], [342.1138, 755.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 67.9897 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV3_1:scan:814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323657", "EXTRACTSCAN": "2118", "SCANS": "2118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0930000000-46609031f19da9643699"}, "peaks": [[52.858299, 22.0], [59.012501, 76.0], [60.090801, 21.0], [83.3778, 25.0], [88.875298, 22.0], [102.054497, 71.0], [128.034302, 454.0], [139.527802, 22.0], [144.065903, 132.0], [150.015701, 64.0], [166.048096, 58.0], [168.026093, 36.0], [170.045898, 265.0], [188.056305, 999.0], [189.058594, 42.0], [192.027206, 67.0], [210.037201, 781.0], [211.039993, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Glu (delta mass: 119.963 Da; putative annotation: N/A; putative formula: CN2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtM343L-10092018-3:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323658", "EXTRACTSCAN": "2119", "SCANS": "2119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1970000000-d0aef3f2e3edc5cc0b67"}, "peaks": [[68.050499, 43.0], [68.459801, 43.0], [76.241501, 43.0], [78.953499, 43.0], [83.049301, 43.0], [85.048698, 43.0], [93.803299, 43.0], [94.0345, 43.0], [95.146599, 43.0], [102.056198, 85.0], [108.281998, 43.0], [112.0438, 43.0], [112.847603, 43.0], [113.083199, 43.0], [113.697998, 43.0], [114.056503, 222.0], [114.764702, 43.0], [115.933601, 43.0], [116.377899, 43.0], [116.557701, 43.0], [118.928802, 43.0], [119.639603, 43.0], [122.0215, 43.0], [127.095901, 43.0], [128.038193, 85.0], [129.044907, 43.0], [132.922302, 43.0], [134.889008, 43.0], [138.103394, 43.0], [141.264999, 43.0], [151.044205, 43.0], [153.108902, 43.0], [154.642899, 43.0], [155.115402, 85.0], [160.624298, 43.0], [181.108597, 128.0], [199.117599, 222.0], [225.096497, 222.0], [242.306107, 43.0], [243.097794, 999.0], [247.893005, 43.0], [259.012512, 43.0], [264.927795, 43.0], [265.086395, 43.0], [268.545197, 43.0], [270.025391, 43.0], [275.923798, 43.0], [344.899414, 43.0], [363.056488, 85.0], [363.207214, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179752-02!5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:6617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323659", "EXTRACTSCAN": "2120", "SCANS": "2120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-0090060000-fa25e89645b0ef737957"}, "peaks": [[151.002701, 18.0], [161.023697, 16.0], [173.546097, 90.0], [226.055603, 12.0], [227.035004, 22.0], [229.049896, 23.0], [255.029205, 51.0], [257.044586, 21.0], [284.032104, 515.0], [285.039612, 906.0], [286.042694, 35.0], [327.050903, 20.0], [593.15033, 999.0], [594.154419, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307960 Matairesinol (delta mass: 162.0529 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:6829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323660", "EXTRACTSCAN": "2121", "SCANS": "2121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1109000000-09a9a6bd8e5c09e3a2fd"}, "peaks": [[83.0131, 188.0], [121.028603, 23.0], [122.036499, 25.0], [123.044197, 26.0], [136.052002, 20.0], [137.059799, 70.0], [147.044296, 22.0], [162.067307, 10.0], [173.549194, 28.0], [209.080902, 21.0], [221.080994, 46.0], [313.144501, 16.0], [342.110291, 56.0], [357.133606, 999.0], [358.137085, 108.0], [519.186829, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Terphenyllin (delta mass: 535.4022 Da; putative annotation: N/A; putative formula: C35H53NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "872.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E9_BE9_01_3275:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323661", "EXTRACTSCAN": "2122", "SCANS": "2122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-0009000000-6ee5bc66be65db91af4d"}, "peaks": [[171.667297, 11.0], [194.060898, 16.0], [223.0802, 59.0], [250.060501, 15.0], [279.063293, 59.0], [306.056396, 12.0], [307.060791, 935.0], [321.615814, 16.0], [321.897797, 24.0], [322.08551, 609.0], [323.088898, 31.0], [325.254913, 14.0], [335.122986, 15.0], [335.211609, 19.0], [336.989685, 10.0], [337.109589, 999.0], [338.1203, 114.0], [372.345306, 45.0], [534.393127, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Morin (delta mass: 302.0389 Da; putative annotation: N/A; putative formula: C12H17O3P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_RG3_01_3185:scan:254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323662", "EXTRACTSCAN": "2123", "SCANS": "2123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0109000000-13be122027bc544b5bec"}, "peaks": [[125.021797, 16.0], [148.016907, 14.0], [149.024094, 30.0], [151.002701, 63.0], [163.005295, 40.0], [229.0513, 33.0], [257.047607, 11.0], [273.041199, 16.0], [301.035187, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306693 Kaempferol-3-O-glucoside-3''-rhamnoside (delta mass: 264.0937 Da; putative annotation: N/A; putative formula: C21H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_GG9_01_3239:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323663", "EXTRACTSCAN": "2124", "SCANS": "2124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-0090050000-0ae99f01a66d55982534"}, "peaks": [[144.382095, 12.0], [147.0457, 29.0], [150.998093, 36.0], [159.041794, 20.0], [175.039597, 86.0], [223.039398, 32.0], [227.032104, 21.0], [227.070602, 21.0], [229.041794, 17.0], [235.060806, 12.0], [239.033096, 19.0], [245.088898, 11.0], [255.0298, 134.0], [256.0289, 10.0], [257.054291, 31.0], [261.075012, 13.0], [263.093109, 134.0], [264.105103, 20.0], [267.02121, 13.0], [284.0336, 634.0], [285.040497, 887.0], [286.046692, 47.0], [327.054504, 37.0], [448.102905, 10.0], [593.022705, 20.0], [593.150513, 999.0], [593.449585, 12.0], [594.159729, 123.0], [595.81958, 12.0], [597.219727, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 165.1516 Da; putative annotation: N/A; putative formula: C11H19N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:3482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323664", "EXTRACTSCAN": "2125", "SCANS": "2125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9781000000-277cc0d9618377cdba29"}, "peaks": [[51.1721, 17.0], [52.9422, 19.0], [57.033501, 56.0], [59.012699, 47.0], [59.832901, 21.0], [60.2556, 18.0], [71.026497, 18.0], [71.8255, 22.0], [74.023697, 131.0], [77.1474, 20.0], [78.2668, 17.0], [85.028397, 999.0], [86.0317, 345.0], [88.527397, 21.0], [102.709702, 19.0], [104.034302, 304.0], [129.018204, 60.0], [130.0215, 39.0], [133.013107, 28.0], [147.029099, 102.0], [148.032104, 51.0], [163.038696, 22.0], [164.042603, 23.0], [186.886902, 20.0], [187.486496, 23.0], [191.018906, 440.0], [192.022507, 262.0], [207.138107, 122.0], [209.029602, 868.0], [210.033005, 622.0], [308.150299, 45.0], [326.159912, 23.0], [356.170685, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 229.0715 Da; putative annotation: N/A; putative formula: C9H7N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323665", "EXTRACTSCAN": "2126", "SCANS": "2126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3519000000-c18bd6e24007a68e77c1"}, "peaks": [[54.087101, 13.0], [54.6464, 15.0], [57.3116, 13.0], [59.012798, 81.0], [69.8088, 15.0], [71.012802, 59.0], [78.957802, 24.0], [89.0233, 221.0], [101.0233, 64.0], [102.774498, 14.0], [113.023201, 60.0], [119.033897, 108.0], [131.033905, 19.0], [143.033997, 27.0], [161.044495, 42.0], [165.923996, 17.0], [168.041901, 103.0], [178.410004, 16.0], [179.055206, 178.0], [197.392593, 16.0], [201.061996, 16.0], [215.539093, 31.0], [215.552399, 27.0], [228.063995, 31.0], [298.578003, 16.0], [303.496307, 22.0], [303.517303, 23.0], [341.108185, 999.0], [387.115112, 42.0], [504.623901, 17.0], [534.679199, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 631.4009 Da; putative annotation: N/A; putative formula: C36H58NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "972.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323666", "EXTRACTSCAN": "2127", "SCANS": "2127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109000000-33208ad118016a8b965f"}, "peaks": [[71.012802, 14.0], [89.0233, 63.0], [113.023598, 26.0], [119.033798, 38.0], [129.855698, 10.0], [143.0345, 18.0], [161.044601, 29.0], [179.055405, 91.0], [303.496613, 29.0], [303.518005, 16.0], [341.108185, 999.0], [387.114288, 364.0], [863.11853, 10.0], [874.709778, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 162.0529 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-4-422_IR02_047:scan:4992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323667", "EXTRACTSCAN": "2128", "SCANS": "2128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2309010000-6d06a54ae97f564e2d9c"}, "peaks": [[59.013302, 59.0], [71.013496, 79.0], [89.0243, 181.0], [101.024597, 74.0], [113.024696, 62.0], [119.035202, 77.0], [131.0354, 14.0], [143.0354, 17.0], [161.045395, 28.0], [179.056396, 93.0], [341.109009, 999.0], [503.162109, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 393.1688 Da; putative annotation: N/A; putative formula: C22H23N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323668", "EXTRACTSCAN": "2129", "SCANS": "2129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0590000000-9c175de14492ba911623"}, "peaks": [[72.991402, 29.0], [101.059196, 13.0], [116.049004, 53.0], [123.080002, 31.0], [128.049103, 17.0], [130.064606, 24.0], [140.021393, 24.0], [142.064804, 44.0], [144.044006, 10.0], [150.030899, 12.0], [155.044907, 110.0], [158.059799, 186.0], [165.054306, 17.0], [186.054993, 92.0], [204.065704, 999.0], [295.154785, 17.0], [329.088898, 19.0], [392.161804, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 198.0636 Da; putative annotation: N/A; putative formula: C10H15PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF78_NEG:scan:3951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323669", "EXTRACTSCAN": "2130", "SCANS": "2130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-9ae8251559253692f1a5"}, "peaks": [[75.005997, 10.0], [75.008301, 156.0], [76.011597, 17.0], [77.012299, 31.0], [85.028801, 28.0], [87.008202, 40.0], [88.011497, 16.0], [89.012497, 11.0], [99.008102, 65.0], [100.011398, 17.0], [101.012398, 22.0], [129.018707, 208.0], [130.022095, 47.0], [131.022797, 71.0], [159.029297, 12.0], [177.039597, 17.0], [179.044098, 12.0], [195.050201, 999.0], [196.053604, 271.0], [197.054504, 935.0], [392.691895, 21.0], [393.194214, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 354.1106 Da; putative annotation: N/A; putative formula: C20H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_C5:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323670", "EXTRACTSCAN": "2131", "SCANS": "2131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9231000000-91e1063816feaf0f552a"}, "peaks": [[51.896599, 125.0], [59.013401, 734.0], [67.520798, 153.0], [71.010201, 149.0], [71.013298, 999.0], [78.3881, 142.0], [85.029701, 171.0], [89.024498, 725.0], [91.8265, 187.0], [101.024399, 215.0], [109.471497, 154.0], [113.024696, 213.0], [123.152496, 169.0], [131.035294, 183.0], [200.049194, 520.0], [215.073105, 385.0], [256.099304, 164.0], [258.053192, 210.0], [323.060211, 174.0], [353.103394, 201.0], [363.108093, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((1-(4-Nitrobenzoyl)prolyl)amino)benzoic acid (delta mass: 405.0939 Da; putative annotation: N/A; putative formula: C14H20N3O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323671", "EXTRACTSCAN": "2132", "SCANS": "2132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-1469000000-c5c9d1a1386acc3cbe20"}, "peaks": [[51.741501, 16.0], [58.9076, 16.0], [70.127602, 15.0], [74.7845, 15.0], [79.985802, 17.0], [80.232903, 15.0], [92.049301, 27.0], [94.4422, 16.0], [97.926598, 17.0], [113.810799, 16.0], [116.141098, 17.0], [122.023598, 70.0], [127.255302, 17.0], [136.039307, 98.0], [140.313507, 17.0], [151.026596, 92.0], [163.050598, 33.0], [167.361694, 18.0], [174.955795, 43.0], [191.081604, 63.0], [215.083206, 20.0], [217.025101, 28.0], [219.077393, 515.0], [232.188995, 19.0], [241.062195, 76.0], [245.057205, 78.0], [247.128998, 18.0], [276.358887, 19.0], [338.114899, 39.0], [382.104797, 999.0], [588.750977, 21.0], [779.39679, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 548.1173 Da; putative annotation: N/A; putative formula: C26H28O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-ACR12a:scan:6412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323672", "EXTRACTSCAN": "2133", "SCANS": "2133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-214fc0ab9ec6ee96a44b"}, "peaks": [[72.991501, 22.0], [85.027802, 139.0], [96.958397, 23.0], [111.007202, 999.0], [129.017807, 69.0], [154.997192, 215.0], [172.991592, 11.0], [173.007904, 602.0], [179.033401, 22.0], [191.018402, 139.0], [191.034302, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 148.0731 Da; putative annotation: N/A; putative formula: C6H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:4476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323673", "EXTRACTSCAN": "2134", "SCANS": "2134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9503000000-8024fe6c4e984a2041fd"}, "peaks": [[58.005402, 95.0], [59.013302, 474.0], [71.013298, 577.0], [72.992798, 93.0], [76.002403, 74.0], [76.801003, 61.0], [82.039101, 68.0], [83.608597, 60.0], [85.029099, 199.0], [89.024101, 647.0], [101.0243, 342.0], [113.024803, 161.0], [119.034798, 186.0], [135.030502, 151.0], [141.202896, 61.0], [156.118103, 69.0], [165.076599, 364.0], [179.056702, 226.0], [201.680099, 75.0], [247.502396, 66.0], [247.528702, 78.0], [327.129486, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 346.2157 Da; putative annotation: N/A; putative formula: C22H26N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC08_MSMS_400_1000:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323674", "EXTRACTSCAN": "2135", "SCANS": "2135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9120000000-17a6633e7507bf0710a1"}, "peaks": [[60.861301, 14.0], [72.809402, 16.0], [76.707397, 15.0], [79.957397, 999.0], [80.965202, 309.0], [91.864403, 27.0], [91.8694, 27.0], [112.986504, 18.0], [118.967102, 20.0], [132.045807, 213.0], [212.002396, 360.0], [307.254913, 18.0], [457.200714, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00564 PE 36:4 (delta mass: 757.5695 Da; putative annotation: N/A; putative formula: C55H71N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1496.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-4_Neg_high:scan:5808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323675", "EXTRACTSCAN": "2136", "SCANS": "2136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0049100200-e1d3a933e333182009d8"}, "peaks": [[178.283295, 51.0], [178.2845, 72.0], [178.285797, 75.0], [178.287094, 49.0], [178.2948, 29.0], [178.296005, 26.0], [196.035095, 24.0], [196.036606, 28.0], [255.224396, 52.0], [255.226593, 169.0], [255.228699, 312.0], [255.230896, 440.0], [255.233093, 381.0], [255.235306, 231.0], [255.237503, 92.0], [259.237, 28.0], [259.239288, 49.0], [259.241486, 64.0], [259.243713, 51.0], [259.246002, 30.0], [303.213104, 27.0], [303.215912, 33.0], [303.218689, 34.0], [303.221588, 94.0], [303.224396, 326.0], [303.227203, 657.0], [303.230103, 999.0], [303.23291, 963.0], [303.235687, 610.0], [303.238586, 282.0], [303.241394, 75.0], [434.262512, 27.0], [434.267395, 28.0], [452.262207, 34.0], [452.267303, 71.0], [452.272491, 111.0], [452.27771, 115.0], [452.282806, 75.0], [452.287994, 37.0], [469.187012, 24.0], [469.192505, 23.0], [738.473022, 45.0], [738.483826, 152.0], [738.494507, 267.0], [738.50531, 353.0], [738.516113, 279.0], [738.526917, 164.0], [738.537598, 58.0], [1194.806519, 26.0], [1194.828613, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoroindole-2-carboxylic acid (delta mass: 94.9775 Da; putative annotation: N/A; putative formula: H2NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0015_MX746106_negBA_39-039:scan:203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323676", "EXTRACTSCAN": "2137", "SCANS": "2137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003u-0900000000-c704de4bc0e86642819d"}, "peaks": [[96.960197, 16.0], [106.043503, 16.0], [133.028503, 73.0], [134.037598, 999.0], [135.037903, 14.0], [149.060394, 141.0], [178.027496, 506.0], [193.049805, 608.0], [229.011307, 27.0], [272.997314, 12.0], [273.010986, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 572.157 Da; putative annotation: N/A; putative formula: C38H26N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323677", "EXTRACTSCAN": "2138", "SCANS": "2138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-9605300000-9d9198505efc705e3d40"}, "peaks": [[58.004501, 27.0], [59.012402, 544.0], [59.015099, 12.0], [60.015701, 16.0], [71.012398, 480.0], [71.016502, 13.0], [72.015701, 11.0], [72.991699, 29.0], [73.028099, 12.0], [83.012604, 15.0], [85.028099, 55.0], [87.007401, 36.0], [89.023003, 817.0], [90.026398, 18.0], [92.179802, 19.0], [95.012398, 22.0], [101.016296, 14.0], [101.023102, 310.0], [113.015602, 14.0], [113.023201, 234.0], [114.0261, 12.0], [119.0252, 15.0], [119.033699, 272.0], [125.0233, 15.0], [127.000198, 32.0], [131.033707, 37.0], [139.000198, 16.0], [141.015594, 33.0], [143.033707, 53.0], [149.044296, 34.0], [153.016098, 19.0], [161.044403, 90.0], [179.055298, 239.0], [180.059204, 15.0], [183.026596, 19.0], [341.065613, 17.0], [341.108887, 999.0], [342.112305, 128.0], [363.091492, 88.0], [364.094513, 12.0], [407.079407, 14.0], [409.09671, 695.0], [410.101105, 78.0], [705.209412, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 136.0887 Da; putative annotation: N/A; putative formula: C9H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323678", "EXTRACTSCAN": "2139", "SCANS": "2139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-6901000000-68e863214dd4e31b4846"}, "peaks": [[51.924599, 53.0], [55.019199, 56.0], [59.011501, 65.0], [59.013901, 732.0], [68.995598, 118.0], [71.013802, 337.0], [73.029503, 275.0], [73.2379, 53.0], [85.029602, 147.0], [87.044899, 69.0], [89.024498, 141.0], [100.933403, 87.0], [101.024399, 230.0], [113.024498, 145.0], [117.056702, 68.0], [119.034897, 102.0], [135.066299, 186.0], [138.759201, 58.0], [139.040604, 128.0], [153.092407, 999.0], [153.104599, 88.0], [153.109802, 65.0], [160.017502, 77.0], [161.045898, 73.0], [167.107498, 70.0], [169.050003, 123.0], [172.817993, 58.0], [176.267502, 64.0], [197.082001, 130.0], [284.511292, 69.0], [297.11911, 194.0], [305.492401, 65.0], [315.017609, 83.0], [316.993713, 177.0], [392.431, 75.0], [477.19809, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of naringenin CollisionEnergy:102040 (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1013:scan:1770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323679", "EXTRACTSCAN": "2140", "SCANS": "2140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0890000000-2e94cfd52f5929e27f36"}, "peaks": [[83.013802, 12.0], [93.034599, 48.0], [107.013901, 61.0], [119.050301, 264.0], [125.024399, 12.0], [151.003601, 498.0], [164.011505, 12.0], [165.019302, 22.0], [169.014297, 24.0], [175.003693, 15.0], [177.019302, 62.0], [202.078796, 13.0], [227.071396, 11.0], [271.061096, 999.0], [271.076599, 15.0], [271.087799, 11.0], [433.114197, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 36.1639 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A1_blank_blank_170406035709_170527123246:scan:165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323680", "EXTRACTSCAN": "2141", "SCANS": "2141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054o-8529000000-83b74485c3b361287c9f"}, "peaks": [[51.180302, 36.0], [52.566898, 37.0], [59.012901, 510.0], [67.155502, 45.0], [71.0131, 245.0], [85.650299, 47.0], [89.023598, 418.0], [101.024399, 229.0], [113.024696, 54.0], [119.034897, 110.0], [139.7285, 50.0], [143.035202, 49.0], [145.710602, 47.0], [161.046494, 68.0], [162.012299, 48.0], [179.0578, 180.0], [215.032898, 301.0], [255.687698, 54.0], [328.448486, 47.0], [341.110596, 999.0], [377.085297, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 316.148 Da; putative annotation: N/A; putative formula: C8H12N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C1:scan:1052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323681", "EXTRACTSCAN": "2142", "SCANS": "2142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-7940000000-cdbd5d7549a18a46d584"}, "peaks": [[56.672798, 95.0], [59.0131, 337.0], [60.323002, 73.0], [71.013298, 296.0], [76.6343, 86.0], [78.958801, 167.0], [83.049698, 411.0], [87.008003, 94.0], [89.0242, 636.0], [101.024399, 219.0], [102.287903, 102.0], [113.024597, 135.0], [119.035004, 118.0], [144.454498, 92.0], [153.056, 281.0], [165.245499, 81.0], [179.057007, 215.0], [182.584702, 99.0], [187.097305, 101.0], [189.092102, 999.0], [189.6884, 112.0], [220.361496, 108.0], [250.3367, 103.0], [291.824707, 124.0], [295.134399, 963.0], [341.08609, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 154.095 Da; putative annotation: N/A; putative formula: C5H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F3:scan:1027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323682", "EXTRACTSCAN": "2143", "SCANS": "2143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9410000000-77309c2a6bb89ddab7e5"}, "peaks": [[56.093601, 123.0], [59.013401, 568.0], [71.013397, 335.0], [78.958603, 999.0], [83.050102, 507.0], [86.762901, 141.0], [87.882004, 165.0], [89.024101, 851.0], [94.295097, 157.0], [101.024803, 238.0], [113.024902, 175.0], [118.570999, 142.0], [119.035301, 182.0], [126.051903, 129.0], [171.103394, 353.0], [189.092697, 896.0], [295.135712, 628.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 342.1469 Da; putative annotation: N/A; putative formula: C20H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:9055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323683", "EXTRACTSCAN": "2144", "SCANS": "2144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059l-9322000000-53a95a4c7c6981763330"}, "peaks": [[50.527599, 29.0], [52.107101, 28.0], [54.063801, 27.0], [59.013302, 716.0], [65.988602, 28.0], [66.976402, 31.0], [71.011597, 43.0], [71.013397, 540.0], [79.3787, 37.0], [79.710701, 34.0], [83.050003, 295.0], [85.029297, 52.0], [89.0242, 999.0], [91.913498, 151.0], [91.9161, 55.0], [101.0243, 71.0], [107.562698, 37.0], [109.029602, 60.0], [112.811302, 40.0], [113.024399, 118.0], [119.035004, 64.0], [119.716499, 41.0], [121.029503, 195.0], [131.035202, 59.0], [132.812302, 36.0], [142.671707, 33.0], [149.045593, 115.0], [153.019302, 52.0], [160.053101, 74.0], [160.075699, 38.0], [169.014206, 113.0], [173.061493, 36.0], [175.076401, 59.0], [190.063507, 116.0], [203.071396, 130.0], [204.074295, 52.0], [205.087204, 225.0], [219.102707, 386.0], [220.105194, 35.0], [296.105988, 44.0], [300.999908, 51.0], [309.113007, 62.0], [310.117004, 121.0], [311.130005, 70.0], [341.139709, 396.0], [342.143311, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 280.7011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:2823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323684", "EXTRACTSCAN": "2145", "SCANS": "2145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-3589010000-88a4d73782ccc3ee3d8d"}, "peaks": [[59.012402, 188.0], [65.972603, 45.0], [71.012398, 82.0], [87.007401, 13.0], [89.022903, 216.0], [101.023003, 88.0], [113.022697, 79.0], [119.033501, 112.0], [131.033401, 24.0], [143.033905, 50.0], [149.044495, 21.0], [152.995102, 21.0], [161.0448, 96.0], [179.055695, 342.0], [236.104599, 13.0], [255.233597, 26.0], [256.236511, 17.0], [279.232391, 57.0], [281.247986, 67.0], [282.252686, 21.0], [283.265106, 560.0], [284.26709, 461.0], [293.179413, 53.0], [308.295593, 17.0], [337.204315, 17.0], [339.200806, 223.0], [339.3284, 23.0], [340.20459, 21.0], [341.108093, 999.0], [342.111298, 62.0], [562.521729, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of phloretin CollisionEnergy:102040 (delta mass: 162.0202 Da; putative annotation: N/A; putative formula: C4H7N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.40.HWS1_neg:scan:3628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323685", "EXTRACTSCAN": "2146", "SCANS": "2146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0690000000-1d85cc831d1bd49e496f"}, "peaks": [[71.014, 11.0], [81.0345, 42.0], [93.035301, 44.0], [119.0513, 34.0], [123.045502, 143.0], [125.025101, 83.0], [141.091507, 11.0], [149.024597, 16.0], [151.003693, 40.0], [152.010803, 11.0], [167.034805, 439.0], [168.037292, 18.0], [179.0354, 42.0], [189.056702, 12.0], [211.076706, 12.0], [227.070694, 12.0], [273.077515, 999.0], [274.080811, 156.0], [392.159607, 11.0], [433.244507, 14.0], [435.132996, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 256.1103 Da; putative annotation: N/A; putative formula: C16H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H9:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323686", "EXTRACTSCAN": "2147", "SCANS": "2147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-3903000000-3dba2231c0caa09446d0"}, "peaks": [[59.013199, 341.0], [62.887001, 66.0], [71.013, 126.0], [89.024002, 502.0], [90.745102, 63.0], [95.845398, 63.0], [101.024399, 218.0], [113.024902, 213.0], [119.034897, 222.0], [138.032593, 171.0], [151.339203, 74.0], [153.056198, 266.0], [166.064102, 263.0], [179.056198, 120.0], [181.014801, 92.0], [181.087296, 289.0], [182.021698, 104.0], [196.039993, 92.0], [197.0457, 999.0], [209.867096, 74.0], [341.103485, 247.0], [356.127289, 304.0], [371.150299, 524.0], [554.478577, 73.0], [597.22113, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169476-02_C22H28O12_2(3H)-Furanone, 4-[2-[[6-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-1-methylethyl]dihydro-4-hydroxy- (delta mass: 207.0953 Da; putative annotation: N/A; putative formula: C9H13N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G12_GG12_01_8248:scan:289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323687", "EXTRACTSCAN": "2148", "SCANS": "2148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0751900000-7c5c13149e738d1e1364"}, "peaks": [[111.955902, 11.0], [113.023598, 13.0], [119.032898, 11.0], [133.028397, 76.0], [135.044495, 67.0], [145.026505, 33.0], [154.019501, 12.0], [161.0233, 455.0], [161.061798, 29.0], [162.029099, 11.0], [163.038193, 44.0], [164.073303, 19.0], [177.057404, 48.0], [179.0336, 131.0], [205.051697, 20.0], [206.080902, 53.0], [221.046097, 86.0], [251.056702, 162.0], [265.068787, 11.0], [281.064606, 327.0], [282.072906, 11.0], [323.07489, 12.0], [325.082214, 11.0], [341.085693, 187.0], [465.142792, 177.0], [483.151886, 999.0], [484.130707, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 29.9891 Da; putative annotation: N/A; putative formula: C4H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:4065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323688", "EXTRACTSCAN": "2149", "SCANS": "2149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-2639000000-d801cbdcdf5983a3e091"}, "peaks": [[54.5112, 15.0], [58.285099, 16.0], [59.013302, 110.0], [59.598301, 18.0], [63.898899, 18.0], [69.033897, 26.0], [71.013397, 106.0], [75.4925, 18.0], [80.740402, 17.0], [89.0242, 169.0], [101.0243, 86.0], [108.431602, 19.0], [113.0242, 52.0], [114.265701, 19.0], [116.060303, 20.0], [118.016403, 19.0], [119.0345, 69.0], [121.0653, 37.0], [123.045097, 148.0], [127.0009, 82.0], [141.016403, 43.0], [143.034607, 29.0], [149.060699, 170.0], [151.040207, 28.0], [161.045593, 38.0], [163.039307, 26.0], [165.054993, 37.0], [167.071396, 324.0], [179.055603, 52.0], [179.070496, 71.0], [193.049606, 64.0], [207.066803, 39.0], [211.041901, 28.0], [211.061096, 430.0], [254.057205, 24.0], [255.0672, 22.0], [269.082306, 122.0], [270.088806, 24.0], [283.096802, 22.0], [284.104492, 57.0], [313.109314, 92.0], [313.139099, 23.0], [328.095306, 25.0], [343.118591, 999.0], [355.750214, 22.0], [373.115509, 770.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adipic acid (delta mass: 100.0537 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230823_NEG_B5:scan:3022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323689", "EXTRACTSCAN": "2150", "SCANS": "2150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2910000000-6d4b2301935335f71790"}, "peaks": [[81.034897, 11.0], [83.050598, 340.0], [101.061302, 287.0], [117.056297, 26.0], [127.040703, 52.0], [145.040405, 20.0], [145.051407, 999.0], [201.091293, 17.0], [201.128403, 20.0], [244.929199, 13.0], [245.053497, 15.0], [245.094193, 45.0], [245.120407, 49.0], [245.156494, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 61.983 Da; putative annotation: N/A; putative formula: CH2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060079:scan:5489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323690", "EXTRACTSCAN": "2151", "SCANS": "2151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-ff6fab015adbda35b9ab"}, "peaks": [[80.076302, 111.0], [81.015602, 75.0], [151.049805, 999.0], [152.156204, 106.0], [168.1987, 25.0], [185.1474, 20.0], [186.046707, 11.0], [188.091904, 33.0], [212.116302, 16.0], [213.042603, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 347.0603 Da; putative annotation: N/A; putative formula: C11H13N3O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:2216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323691", "EXTRACTSCAN": "2152", "SCANS": "2152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0009001000-ef073647b582198c823b"}, "peaks": [[78.9571, 36.0], [96.971802, 40.0], [199.008698, 27.0], [282.042511, 72.0], [300.048889, 999.0], [301.720795, 25.0], [346.058289, 399.0], [647.123108, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 324.0558 Da; putative annotation: N/A; putative formula: C11H13N6O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S3-0803-NEG:scan:3204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323692", "EXTRACTSCAN": "2153", "SCANS": "2153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009001000-d9636e3783c9ac84db96"}, "peaks": [[192.995407, 10.0], [211.001907, 29.0], [280.034607, 28.0], [323.039001, 999.0], [384.985992, 12.0], [403.003387, 17.0], [647.089111, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 704.2388 Da; putative annotation: N/A; putative formula: C38H41O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1045.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_E4_530:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323693", "EXTRACTSCAN": "2154", "SCANS": "2154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9205000000-e2c1d60dc034d2b49f8e"}, "peaks": [[57.948101, 78.0], [59.013, 326.0], [59.197399, 112.0], [59.205299, 86.0], [59.9575, 72.0], [70.669601, 76.0], [71.0131, 309.0], [73.253998, 76.0], [73.4291, 81.0], [75.213402, 78.0], [76.0327, 75.0], [77.614899, 78.0], [83.131104, 92.0], [89.024101, 271.0], [91.3619, 85.0], [93.2603, 85.0], [95.068604, 97.0], [100.119698, 83.0], [101.024002, 123.0], [119.035103, 182.0], [131.174301, 80.0], [179.055893, 147.0], [291.862305, 92.0], [313.75119, 119.0], [341.108612, 999.0], [351.496613, 96.0], [542.282715, 96.0], [775.793091, 144.0], [939.539673, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline (delta mass: 27.9959 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "172.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C7:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323694", "EXTRACTSCAN": "2155", "SCANS": "2155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-e311a6d856498eff3ec0"}, "peaks": [[53.938702, 31.0], [61.8004, 28.0], [71.776001, 40.0], [72.188004, 31.0], [74.025002, 39.0], [84.746101, 31.0], [90.897903, 32.0], [91.976601, 42.0], [116.052002, 38.0], [126.036598, 59.0], [127.868301, 35.0], [130.088806, 47.0], [144.0466, 999.0], [172.041199, 464.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084286:GNPS00001_G2_n:scan:23", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323695", "EXTRACTSCAN": "2156", "SCANS": "2156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4x-9703000000-c42c98d4041790aa0383"}, "peaks": [[50.211899, 25.0], [50.9417, 24.0], [53.494999, 25.0], [56.732201, 28.0], [58.108299, 34.0], [59.011002, 41.0], [59.012501, 616.0], [60.8713, 25.0], [61.186699, 29.0], [61.993999, 26.0], [62.6861, 28.0], [62.7066, 32.0], [67.270203, 26.0], [71.012398, 595.0], [72.2575, 35.0], [79.444603, 32.0], [85.028297, 41.0], [88.466003, 33.0], [89.023003, 999.0], [92.009903, 30.0], [95.012398, 44.0], [96.401604, 28.0], [101.023003, 564.0], [113.023102, 500.0], [119.033699, 456.0], [131.033905, 83.0], [143.033905, 132.0], [143.836899, 32.0], [161.044693, 152.0], [168.703506, 32.0], [179.055099, 399.0], [187.297806, 38.0], [196.402893, 35.0], [222.456894, 34.0], [224.532806, 39.0], [243.035706, 70.0], [272.297211, 34.0], [287.188507, 34.0], [341.108795, 934.0], [342.11319, 63.0], [396.166595, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 121.9197 Da; putative annotation: N/A; putative formula: CH-1O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC3_p_1:scan:3045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323696", "EXTRACTSCAN": "2157", "SCANS": "2157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-8900000000-f03ddeb07c68463ca6e6"}, "peaks": [[50.9645, 16.0], [57.034401, 83.0], [62.917099, 13.0], [63.3414, 13.0], [79.019402, 38.0], [79.957703, 121.0], [80.027, 15.0], [80.917397, 78.0], [80.921303, 15.0], [91.9767, 19.0], [93.0355, 41.0], [95.051102, 726.0], [99.988403, 17.0], [106.890701, 15.0], [110.0961, 16.0], [119.051697, 31.0], [122.038696, 59.0], [135.046997, 32.0], [137.062103, 999.0], [146.410797, 18.0], [156.535904, 16.0], [165.539703, 19.0], [175.008408, 16.0], [181.052002, 75.0], [190.388397, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 171.0901 Da; putative annotation: N/A; putative formula: C8H13NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV2_3:scan:1331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323697", "EXTRACTSCAN": "2158", "SCANS": "2158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072c-1953000000-e16991fec904d8428262"}, "peaks": [[74.023399, 134.0], [78.400002, 48.0], [80.353798, 51.0], [83.2127, 51.0], [94.543098, 53.0], [107.885498, 50.0], [108.437103, 60.0], [116.174301, 49.0], [128.034393, 593.0], [143.0448, 999.0], [146.044296, 85.0], [160.005905, 358.0], [167.042892, 59.0], [177.032898, 195.0], [179.044693, 290.0], [182.837708, 54.0], [185.054901, 99.0], [210.089203, 343.0], [254.076996, 509.0], [265.82901, 60.0], [272.087189, 606.0], [288.066315, 170.0], [306.078888, 968.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 374.194 Da; putative annotation: N/A; putative formula: C18H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:1934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323698", "EXTRACTSCAN": "2159", "SCANS": "2159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9305000000-2352030531b0a794b0b8"}, "peaks": [[58.005402, 53.0], [59.013199, 275.0], [71.013397, 485.0], [72.992699, 84.0], [83.013496, 23.0], [85.029198, 81.0], [87.008598, 28.0], [89.0242, 464.0], [95.013901, 30.0], [101.024498, 170.0], [113.024498, 139.0], [119.035103, 120.0], [131.035004, 13.0], [143.035202, 23.0], [149.0457, 14.0], [161.045593, 32.0], [179.056198, 101.0], [193.122894, 31.0], [373.187012, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 118.0419 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:PLASMA_Frag_neg_NEG:scan:1719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323699", "EXTRACTSCAN": "2160", "SCANS": "2160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-8a05c39e7e7dc9bf27cb"}, "peaks": [[74.023598, 98.0], [74.023903, 166.0], [74.0242, 204.0], [74.024498, 151.0], [74.024803, 85.0], [82.029198, 109.0], [82.029602, 107.0], [84.044098, 106.0], [84.044502, 233.0], [84.0448, 370.0], [84.045197, 390.0], [84.045601, 259.0], [84.045898, 132.0], [101.070999, 91.0], [101.071503, 152.0], [101.071999, 180.0], [101.072403, 129.0], [107.0243, 84.0], [107.024803, 130.0], [107.025299, 128.0], [107.025803, 82.0], [109.039497, 80.0], [109.0401, 149.0], [109.040604, 212.0], [109.0411, 183.0], [109.041702, 111.0], [125.034798, 96.0], [125.0354, 147.0], [125.036102, 142.0], [125.036697, 90.0], [127.049103, 99.0], [127.049698, 339.0], [127.0504, 666.0], [127.051102, 999.0], [127.051804, 947.0], [127.052498, 597.0], [127.053101, 274.0], [128.033905, 201.0], [128.034607, 353.0], [128.035294, 471.0], [128.035995, 379.0], [128.036697, 224.0], [128.037399, 80.0], [145.059402, 100.0], [145.060303, 294.0], [145.061096, 500.0], [145.061905, 635.0], [145.062805, 484.0], [145.063599, 280.0], [145.064407, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdesmethoxycurcumin (delta mass: 180.0998 Da; putative annotation: N/A; putative formula: C8H12N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8413:scan:297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323700", "EXTRACTSCAN": "2161", "SCANS": "2161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0925000000-708505291fffba4c5c2c"}, "peaks": [[82.922401, 10.0], [84.549896, 10.0], [86.297699, 18.0], [97.026001, 19.0], [101.022003, 49.0], [103.037201, 15.0], [113.0196, 19.0], [114.266602, 20.0], [119.034103, 18.0], [125.023903, 236.0], [127.043098, 19.0], [129.022095, 13.0], [133.063293, 307.0], [134.034195, 24.0], [134.147293, 10.0], [143.035095, 58.0], [147.834793, 26.0], [154.602402, 37.0], [161.043594, 36.0], [163.059402, 575.0], [164.0634, 17.0], [171.061905, 19.0], [175.053101, 24.0], [187.0625, 31.0], [189.0737, 14.0], [205.068604, 56.0], [229.073303, 39.0], [247.079895, 286.0], [289.101013, 22.0], [292.545502, 22.0], [307.1026, 999.0], [441.17511, 22.0], [487.176392, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 32.0267 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_40NEG:scan:5318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323701", "EXTRACTSCAN": "2162", "SCANS": "2162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1190000000-b4b719b14c0572f4ee12"}, "peaks": [[51.479099, 28.0], [53.497398, 24.0], [60.601799, 28.0], [69.883698, 25.0], [79.957298, 27.0], [89.602097, 23.0], [96.960297, 177.0], [98.956001, 35.0], [124.064796, 26.0], [135.081604, 34.0], [141.181595, 25.0], [161.097397, 67.0], [168.151199, 25.0], [171.313797, 25.0], [175.040497, 53.0], [177.092697, 149.0], [205.087799, 483.0], [216.923401, 30.0], [218.240097, 25.0], [227.904099, 27.0], [231.0672, 74.0], [249.077805, 999.0], [280.623688, 403.0], [281.104492, 355.0], [281.124695, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 198.0526 Da; putative annotation: N/A; putative formula: C9H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323702", "EXTRACTSCAN": "2163", "SCANS": "2163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-1901000000-3d00ea80e7b3dae9046f"}, "peaks": [[59.012501, 145.0], [70.146896, 128.0], [77.588097, 36.0], [85.027802, 45.0], [95.049004, 67.0], [96.781197, 49.0], [108.020203, 58.0], [109.027901, 47.0], [109.064499, 202.0], [111.0075, 60.0], [119.0485, 87.0], [121.028099, 62.0], [122.035698, 146.0], [123.043701, 642.0], [151.038803, 999.0], [153.054504, 597.0], [163.0383, 57.0], [163.447006, 42.0], [169.049606, 270.0], [171.065094, 67.0], [197.044205, 122.0], [199.059998, 120.0], [215.055405, 107.0], [261.11441, 47.0], [295.139313, 139.0], [301.333496, 48.0], [323.113892, 149.0], [349.090912, 47.0], [367.102112, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-2-452-3-S_IR02__095:scan:3329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323703", "EXTRACTSCAN": "2164", "SCANS": "2164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-4915c740ef5dc4093889"}, "peaks": [[52.291801, 30.0], [54.0662, 27.0], [64.494904, 29.0], [66.027603, 28.0], [81.459396, 29.0], [91.542397, 32.0], [159.031097, 50.0], [160.039398, 999.0], [163.919907, 31.0], [175.026093, 38.0], [184.459595, 37.0], [204.029099, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Threonic acid from NIST14 (delta mass: 312.1073 Da; putative annotation: N/A; putative formula: C14H23N2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323704", "EXTRACTSCAN": "2165", "SCANS": "2165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9400000000-0110826b5c3514017d9a"}, "peaks": [[59.013699, 138.0], [71.014, 63.0], [72.993202, 173.0], [75.008904, 999.0], [76.012299, 16.0], [87.009102, 16.0], [89.024902, 47.0], [91.990196, 11.0], [117.020401, 13.0], [135.031006, 697.0], [136.033997, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 82.0026 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run932:scan:3834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323705", "EXTRACTSCAN": "2166", "SCANS": "2166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0409000000-49c9d7cd8adc5c28716c"}, "peaks": [[53.045601, 11.0], [56.806499, 12.0], [61.256401, 12.0], [62.267799, 13.0], [66.657204, 12.0], [72.948097, 12.0], [85.029099, 16.0], [108.021599, 107.0], [109.029404, 57.0], [152.011398, 232.0], [153.019196, 138.0], [165.020996, 21.0], [165.814301, 16.0], [217.003906, 23.0], [315.072205, 999.0], [337.054108, 103.0], [397.075897, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 84.9696 Da; putative annotation: N/A; putative formula: C2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:15-2:scan:6957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323706", "EXTRACTSCAN": "2167", "SCANS": "2167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1009200000-348919b1afc994b4a627"}, "peaks": [[61.9884, 155.0], [183.012894, 30.0], [197.028305, 40.0], [325.184814, 999.0], [326.187897, 20.0], [410.162506, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 368.1664 Da; putative annotation: N/A; putative formula: C20H32S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:40-1:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323707", "EXTRACTSCAN": "2168", "SCANS": "2168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4091000000-75356e93f892a7768ebe"}, "peaks": [[79.957497, 213.0], [80.965302, 245.0], [96.960197, 78.0], [132.045502, 77.0], [210.060699, 10.0], [212.002594, 999.0], [220.146698, 23.0], [221.154694, 19.0], [367.158997, 136.0], [580.341614, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bentazone (delta mass: 262.0387 Da; putative annotation: N/A; putative formula: C8H6N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_504:scan:7035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323708", "EXTRACTSCAN": "2169", "SCANS": "2169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-bf4c42ef2266feef73b7"}, "peaks": [[50.174999, 26.0], [50.502499, 29.0], [52.442902, 27.0], [57.108898, 25.0], [69.458801, 24.0], [79.957199, 31.0], [83.870796, 28.0], [103.329597, 27.0], [117.045898, 52.0], [117.142403, 28.0], [132.033096, 999.0], [132.329697, 26.0], [133.040802, 358.0], [147.081894, 32.0], [149.194702, 26.0], [164.360703, 27.0], [175.088104, 369.0], [195.995697, 66.0], [197.002808, 504.0], [220.097, 29.0], [239.049896, 454.0], [368.242188, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 73.4389 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S042:scan:12841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323709", "EXTRACTSCAN": "2170", "SCANS": "2170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0900000000-7d8eaab61f130026bc03"}, "peaks": [[102.054001, 257.0], [102.060997, 129.0], [119.058098, 142.0], [131.038193, 999.0], [132.043594, 65.0], [145.052002, 155.0], [146.038895, 58.0], [146.061401, 935.0], [147.060303, 100.0], [178.051498, 64.0], [215.127197, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 347.0676 Da; putative annotation: N/A; putative formula: C13H17NO8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-07042018-3:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323710", "EXTRACTSCAN": "2171", "SCANS": "2171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1009001000-e1e407d46f03b6d6d84d"}, "peaks": [[78.958801, 88.0], [96.969704, 49.0], [111.019501, 19.0], [150.974304, 19.0], [192.993103, 19.0], [211.006104, 59.0], [280.018005, 20.0], [300.1297, 20.0], [323.028687, 999.0], [328.875397, 11.0], [346.05481, 88.0], [426.035187, 19.0], [538.257996, 20.0], [670.078125, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 347.0729 Da; putative annotation: N/A; putative formula: C19H13N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-08022018-1:scan:363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323711", "EXTRACTSCAN": "2172", "SCANS": "2172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2129102000-a1ec6123f73cc72d8ad9"}, "peaks": [[78.9599, 162.0], [79.168297, 41.0], [81.3741, 41.0], [83.785797, 41.0], [96.969398, 81.0], [122.727303, 41.0], [134.049606, 81.0], [139.145996, 41.0], [154.054504, 41.0], [188.884399, 41.0], [192.990494, 41.0], [197.620804, 41.0], [200.424896, 41.0], [220.8815, 41.0], [223.210098, 41.0], [242.943207, 41.0], [250.068893, 41.0], [272.54599, 41.0], [282.0784, 41.0], [291.152802, 41.0], [291.743286, 41.0], [323.040314, 41.0], [344.943695, 41.0], [346.048401, 999.0], [347.773193, 41.0], [350.519196, 41.0], [353.24411, 41.0], [353.830688, 41.0], [358.955597, 41.0], [362.223389, 41.0], [372.878387, 41.0], [377.263702, 41.0], [384.983093, 41.0], [388.311401, 41.0], [400.035004, 41.0], [412.764313, 41.0], [425.99881, 41.0], [445.982788, 41.0], [448.995911, 41.0], [517.839417, 41.0], [525.914673, 41.0], [550.853271, 41.0], [580.855286, 41.0], [619.147217, 41.0], [632.006409, 41.0], [647.043091, 41.0], [674.750427, 41.0], [675.212524, 41.0], [692.938721, 41.0], [693.139404, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:19_b2t2_wt:scan:1289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323712", "EXTRACTSCAN": "2173", "SCANS": "2173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvi-0950000000-0eb0cc02112cc14e3ec1"}, "peaks": [[72.008003, 24.0], [79.4664, 11.0], [80.964302, 14.0], [81.044899, 43.0], [92.049698, 92.0], [100.039497, 575.0], [110.011902, 20.0], [115.982101, 12.0], [116.049797, 576.0], [116.113297, 12.0], [142.065506, 202.0], [144.081497, 11.0], [155.071396, 14.0], [156.068497, 20.0], [156.081497, 41.0], [158.097198, 19.0], [168.081696, 20.0], [174.528702, 10.0], [183.092606, 66.0], [185.089096, 18.0], [185.108002, 387.0], [229.098297, 999.0], [251.080505, 76.0], [297.087494, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 134.0214 Da; putative annotation: N/A; putative formula: C4H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-2-E069_IR002_394:scan:5006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323713", "EXTRACTSCAN": "2174", "SCANS": "2174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0900000000-bd7fe0f0b1c7d1cf5136"}, "peaks": [[59.012199, 12.0], [71.012199, 84.0], [72.991402, 12.0], [75.007103, 69.0], [87.007202, 22.0], [99.007202, 22.0], [115.002098, 305.0], [129.018005, 112.0], [133.012802, 999.0], [177.039505, 12.0], [195.050095, 643.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 13-Keto-9Z,11E-octadecadienoic acid (delta mass: 53.9869 Da; putative annotation: N/A; putative formula: CH-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088218:01003-099-2:scan:2345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323714", "EXTRACTSCAN": "2175", "SCANS": "2175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0490000000-35e7d55d7a9d5e02e3ac"}, "peaks": [[57.0331, 29.0], [59.690601, 27.0], [82.378098, 27.0], [113.095703, 293.0], [115.324699, 28.0], [145.564697, 29.0], [156.554596, 29.0], [165.127304, 40.0], [167.105698, 49.0], [179.105804, 48.0], [194.999298, 26.0], [195.137604, 55.0], [205.754501, 24.0], [211.338501, 28.0], [222.888702, 26.0], [249.221893, 40.0], [268.875488, 27.0], [293.212097, 999.0], [312.354095, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 322.2486 Da; putative annotation: N/A; putative formula: C16H30N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.456000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:2306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323715", "EXTRACTSCAN": "2176", "SCANS": "2176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-32ee6b6a659530df28bd"}, "peaks": [[75.007004, 14.0], [125.095703, 10.0], [179.106598, 58.0], [245.154297, 53.0], [271.133911, 15.0], [289.145508, 23.0], [299.25769, 14.0], [311.200989, 55.0], [313.217285, 63.0], [339.196198, 167.0], [357.207214, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 352.0954 Da; putative annotation: N/A; putative formula: C15H16N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323716", "EXTRACTSCAN": "2177", "SCANS": "2177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7925000000-d840535a7df6ff26d834"}, "peaks": [[59.012402, 447.0], [69.032997, 20.0], [71.012398, 394.0], [73.028, 43.0], [81.032898, 23.0], [83.012199, 28.0], [84.020302, 65.0], [85.028099, 53.0], [87.007202, 31.0], [89.023003, 586.0], [95.012398, 23.0], [97.028198, 37.0], [99.007103, 18.0], [101.023003, 413.0], [108.020401, 68.0], [109.028, 22.0], [113.023003, 230.0], [119.033699, 306.0], [121.028198, 58.0], [125.023102, 235.0], [131.033707, 73.0], [136.015396, 59.0], [137.023193, 40.0], [139.038696, 25.0], [143.033707, 91.0], [149.044205, 22.0], [150.031204, 18.0], [161.044403, 109.0], [161.059601, 39.0], [163.075394, 23.0], [165.0177, 28.0], [179.055206, 123.0], [189.055099, 54.0], [190.062393, 26.0], [191.033798, 35.0], [191.070496, 54.0], [201.054901, 27.0], [204.041595, 35.0], [219.065796, 151.0], [221.066101, 150.0], [234.052597, 18.0], [245.066605, 25.0], [263.076599, 49.0], [283.098206, 25.0], [311.091888, 50.0], [323.098511, 98.0], [339.088287, 55.0], [340.09549, 67.0], [341.103607, 31.0], [369.098206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309245 Flavonol base + 3O, O-Hex-dHex (delta mass: 616.1387 Da; putative annotation: N/A; putative formula: C29H26N6O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1209.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323717", "EXTRACTSCAN": "2178", "SCANS": "2178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0090070000-bab6b3da0e60f430eea3"}, "peaks": [[92.3629, 16.0], [95.768402, 10.0], [102.270302, 12.0], [151.003006, 30.0], [159.198105, 10.0], [161.024307, 14.0], [227.034393, 55.0], [229.050293, 18.0], [255.029907, 173.0], [256.036102, 39.0], [257.046387, 24.0], [284.032715, 729.0], [285.039612, 445.0], [286.043915, 52.0], [307.022308, 113.0], [308.026215, 16.0], [559.984314, 13.0], [574.905884, 14.0], [593.151001, 999.0], [594.154114, 244.0], [595.151611, 16.0], [615.133972, 27.0], [674.440796, 16.0], [885.106384, 11.0], [901.612915, 12.0], [1157.058716, 13.0], [1209.29126, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 322.2511 Da; putative annotation: N/A; putative formula: C20H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:14970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323718", "EXTRACTSCAN": "2179", "SCANS": "2179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-2930120000-dac44d4a23ee258847da"}, "peaks": [[59.017601, 129.0], [71.014801, 57.0], [73.030701, 80.0], [78.959396, 12.0], [85.028397, 93.0], [89.025101, 114.0], [97.071602, 26.0], [101.025299, 189.0], [119.035103, 154.0], [131.036697, 46.0], [137.097504, 16.0], [149.047501, 16.0], [163.059692, 273.0], [169.090805, 17.0], [175.043106, 71.0], [175.469803, 18.0], [181.069901, 999.0], [209.080597, 243.0], [249.131805, 64.0], [249.155197, 85.0], [290.173004, 137.0], [290.185608, 137.0], [427.230591, 222.0], [503.233307, 121.0], [503.265015, 271.0], [503.337708, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 364.2619 Da; putative annotation: N/A; putative formula: C23H40O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:15787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323719", "EXTRACTSCAN": "2180", "SCANS": "2180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-fc69b8117edf77ac0bcb"}, "peaks": [[59.016499, 90.0], [67.016701, 14.0], [71.012901, 25.0], [73.031303, 34.0], [83.014702, 14.0], [85.029602, 22.0], [89.025101, 125.0], [97.067101, 45.0], [101.024597, 63.0], [109.068497, 24.0], [111.009598, 80.0], [112.013702, 14.0], [113.024902, 20.0], [119.032898, 43.0], [131.036606, 27.0], [137.093094, 16.0], [145.0522, 13.0], [149.043594, 37.0], [153.092697, 58.0], [155.107605, 69.0], [157.011795, 29.0], [161.043396, 32.0], [163.061295, 203.0], [179.055695, 17.0], [180.500397, 10.0], [180.510406, 18.0], [181.071503, 999.0], [182.074905, 51.0], [217.158798, 80.0], [235.1698, 39.0], [249.136398, 160.0], [253.176407, 40.0], [277.215302, 16.0], [353.322113, 16.0], [388.337097, 16.0], [501.391602, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6D:scan:353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323720", "EXTRACTSCAN": "2181", "SCANS": "2181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-efc772f44ac958acf9a2"}, "peaks": [[116.0504, 16.0], [128.050293, 455.0], [129.058197, 32.0], [130.065903, 445.0], [146.060699, 41.0], [156.044907, 16.0], [158.060806, 999.0], [158.067505, 17.0], [158.072296, 15.0], [173.455902, 14.0], [173.465607, 11.0], [176.071304, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Tyr (delta mass: 57.96 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:1178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323721", "EXTRACTSCAN": "2182", "SCANS": "2182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0391000000-df7fb5fa7338e0a2c75f"}, "peaks": [[93.036301, 21.0], [106.043297, 16.0], [119.046799, 28.0], [119.055702, 31.0], [128.035202, 18.0], [129.102997, 208.0], [146.048599, 17.0], [163.039902, 44.0], [180.067703, 72.0], [187.109695, 35.0], [204.106201, 23.0], [249.160202, 207.0], [293.149994, 999.0], [307.09549, 11.0], [315.132111, 25.0], [351.111206, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 287.0853 Da; putative annotation: N/A; putative formula: C11H18N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-2-E118_IR002__111:scan:4995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323722", "EXTRACTSCAN": "2183", "SCANS": "2183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-d1cbd8ad6fdcda248276"}, "peaks": [[57.032799, 15.0], [59.0121, 18.0], [71.0121, 16.0], [75.007004, 155.0], [85.027496, 26.0], [87.006897, 32.0], [99.006897, 59.0], [129.0177, 280.0], [177.0392, 18.0], [195.049896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PyroGlu-Val (delta mass: 448.1573 Da; putative annotation: N/A; putative formula: C18H27N8P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323723", "EXTRACTSCAN": "2184", "SCANS": "2184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0790000000-c72c7ec366c6281e9686"}, "peaks": [[82.028397, 56.0], [89.022797, 12.0], [112.038803, 18.0], [112.0755, 10.0], [116.070503, 30.0], [123.0438, 29.0], [127.086403, 55.0], [153.054596, 126.0], [183.1129, 537.0], [184.115906, 12.0], [227.102997, 999.0], [228.106201, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Cyclohexadiene-1,4-dione, 3-hydroxy-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- (delta mass: 67.9893 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:4980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323724", "EXTRACTSCAN": "2185", "SCANS": "2185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0019000000-0ecc99457025154ef84b"}, "peaks": [[83.905403, 11.0], [102.949303, 16.0], [146.939499, 43.0], [146.9608, 22.0], [190.929794, 22.0], [206.095596, 24.0], [241.088501, 16.0], [256.11319, 20.0], [259.13559, 149.0], [272.1409, 11.0], [284.14209, 16.0], [309.186707, 64.0], [312.175995, 39.0], [325.180206, 13.0], [327.197906, 999.0], [395.263306, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylacetylglutamine; LC-tDDA; CE10 (delta mass: 152.0482 Da; putative annotation: N/A; putative formula: C9H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_3_NEG_C18:scan:6624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323725", "EXTRACTSCAN": "2186", "SCANS": "2186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-fcd8cfe041ca402c0e12"}, "peaks": [[109.041, 13.0], [127.051102, 126.0], [128.035095, 26.0], [129.055603, 53.0], [145.061707, 999.0], [145.076004, 11.0], [145.082397, 17.0], [245.093201, 13.0], [263.104401, 278.0], [347.056213, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 93.0544 Da; putative annotation: N/A; putative formula: C6H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:4710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323726", "EXTRACTSCAN": "2187", "SCANS": "2187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9406000000-7d0621d594b39a5bf2c0"}, "peaks": [[57.033901, 11.0], [58.005299, 32.0], [59.010399, 13.0], [59.013199, 235.0], [71.013397, 378.0], [72.992699, 55.0], [83.013496, 14.0], [85.029198, 50.0], [87.008499, 29.0], [89.0242, 389.0], [92.047302, 236.0], [95.013603, 24.0], [101.024399, 168.0], [113.024399, 133.0], [119.035004, 122.0], [131.035004, 16.0], [143.034805, 28.0], [161.0457, 35.0], [179.056198, 207.0], [341.108795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323727", "EXTRACTSCAN": "2188", "SCANS": "2188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0490000000-9c94bf5927b7f274feee"}, "peaks": [[124.016602, 80.0], [139.0401, 32.0], [152.011505, 431.0], [152.022598, 10.0], [165.019394, 40.0], [173.060806, 43.0], [202.078796, 22.0], [210.068695, 56.0], [238.063599, 148.0], [253.087006, 130.0], [256.074097, 40.0], [271.097504, 999.0], [271.124115, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 450.3347 Da; putative annotation: N/A; putative formula: C27H46O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:5532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323728", "EXTRACTSCAN": "2189", "SCANS": "2189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9623203000-a0f6db25e708b034eb90"}, "peaks": [[56.227402, 131.0], [59.013802, 819.0], [71.013702, 623.0], [78.959198, 450.0], [89.0242, 999.0], [101.024498, 412.0], [113.0252, 284.0], [119.0354, 472.0], [141.056, 438.0], [143.036499, 152.0], [152.996201, 351.0], [172.398697, 128.0], [227.203201, 161.0], [237.219803, 132.0], [242.790298, 114.0], [253.2173, 331.0], [254.222702, 218.0], [307.265289, 578.0], [369.346985, 123.0], [385.349792, 120.0], [387.325195, 187.0], [389.488312, 115.0], [431.315186, 163.0], [449.3237, 591.0], [629.263, 157.0], [629.391785, 889.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rutin - 40.0 eV (delta mass: 113.9936 Da; putative annotation: N/A; putative formula: C8H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323729", "EXTRACTSCAN": "2190", "SCANS": "2190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0139002000-823d55600fc8d1482137"}, "peaks": [[68.994904, 12.0], [112.985802, 23.0], [151.004105, 116.0], [163.002594, 11.0], [178.998398, 70.0], [243.030899, 26.0], [249.082108, 22.0], [254.020401, 12.0], [255.029602, 144.0], [271.027313, 287.0], [300.026703, 999.0], [301.034698, 396.0], [609.150024, 378.0], [609.248718, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 324.1186 Da; putative annotation: N/A; putative formula: C20H20O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:23:scan:1700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323730", "EXTRACTSCAN": "2191", "SCANS": "2191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-e4866c75cbc9d510bdb5"}, "peaks": [[72.992104, 25.0], [116.049797, 48.0], [128.0168, 23.0], [128.049698, 14.0], [130.065399, 12.0], [130.086807, 25.0], [142.065399, 39.0], [146.081696, 52.0], [158.060501, 201.0], [186.056, 98.0], [200.139893, 20.0], [204.066498, 999.0], [211.1436, 12.0], [275.107513, 67.0], [277.123901, 35.0], [309.146698, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 252.0631 Da; putative annotation: N/A; putative formula: C12H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:2366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323731", "EXTRACTSCAN": "2192", "SCANS": "2192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06si-6930000000-f3533fbf100017f27664"}, "peaks": [[55.018398, 18.0], [57.033798, 17.0], [58.005299, 28.0], [59.013199, 881.0], [65.277802, 15.0], [67.469597, 14.0], [71.013298, 321.0], [72.992599, 47.0], [73.028999, 37.0], [75.831497, 16.0], [76.109802, 15.0], [78.109398, 18.0], [85.029297, 81.0], [87.008598, 22.0], [88.334999, 15.0], [89.024101, 208.0], [89.6064, 17.0], [95.013397, 19.0], [96.153702, 15.0], [101.0243, 211.0], [113.024101, 87.0], [119.034599, 111.0], [119.071198, 38.0], [130.998306, 28.0], [131.035294, 19.0], [133.029404, 381.0], [135.045303, 174.0], [143.035004, 26.0], [149.044205, 20.0], [149.060898, 18.0], [161.024399, 999.0], [161.044296, 141.0], [177.055801, 46.0], [179.034698, 194.0], [179.055893, 76.0], [185.005096, 19.0], [203.034897, 41.0], [221.045898, 55.0], [251.055603, 52.0], [281.065887, 72.0], [281.093109, 35.0], [281.123993, 676.0], [341.087585, 155.0], [341.197388, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 132.0422 Da; putative annotation: D-Ribose; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-1-E237_IR002_199:scan:4083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323732", "EXTRACTSCAN": "2193", "SCANS": "2193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kga-9300000000-b6bf02bfe72e3c0d8065"}, "peaks": [[50.597698, 79.0], [59.0121, 858.0], [59.583199, 83.0], [63.770302, 74.0], [69.356598, 80.0], [71.012299, 898.0], [71.073898, 76.0], [85.028297, 102.0], [89.022903, 999.0], [99.007301, 466.0], [101.022903, 612.0], [113.0233, 125.0], [146.752197, 87.0], [149.044205, 208.0], [161.217407, 89.0], [196.871201, 87.0], [199.939499, 79.0], [259.399109, 90.0], [306.127106, 98.0], [310.972809, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 372.1056 Da; putative annotation: Secologanoside; putative formula: C16H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323733", "EXTRACTSCAN": "2194", "SCANS": "2194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9201000000-e4d0a5ffa5925173aba5"}, "peaks": [[59.012501, 889.0], [68.494301, 130.0], [69.033096, 581.0], [69.261398, 999.0], [71.012398, 572.0], [74.698097, 147.0], [87.114899, 161.0], [89.022903, 331.0], [95.049004, 174.0], [96.779198, 434.0], [101.023003, 222.0], [113.022697, 187.0], [121.027496, 298.0], [146.055206, 154.0], [179.054794, 226.0], [371.097809, 261.0], [389.107208, 392.0], [551.1604, 415.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 502.1858 Da; putative annotation: .beta.-D-Glucopyranoside, 2-methoxy-4-[[rel-(1R,3aS,4R,6aS)]-tetrahydro-4-(4-hydroxy-3-methoxyphenyl)-1H,3H-furo[3,4-c]furan-1-yl]phenyl; putative formula: C26H30O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323734", "EXTRACTSCAN": "2195", "SCANS": "2195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-6913000000-80b65e535738ff09220b"}, "peaks": [[50.5863, 43.0], [56.9062, 47.0], [59.012501, 743.0], [66.3433, 43.0], [71.012497, 741.0], [73.028297, 125.0], [83.012398, 83.0], [89.023102, 838.0], [101.023201, 936.0], [113.023201, 412.0], [119.033699, 359.0], [125.023697, 280.0], [131.033997, 157.0], [136.015594, 171.0], [143.034195, 159.0], [151.0392, 999.0], [151.050797, 102.0], [161.044998, 228.0], [179.055298, 129.0], [221.066696, 281.0], [241.661804, 54.0], [245.705704, 67.0], [263.07959, 91.0], [323.097687, 273.0], [327.125092, 72.0], [348.816315, 73.0], [349.687714, 57.0], [357.134186, 857.0], [386.225586, 61.0], [617.946594, 72.0], [808.897583, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetic acid (delta mass: 213.1371 Da; putative annotation: N-(2-Hydroxy-3-methylbutanoyl)leucine; putative formula: C11H19NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:23:scan:3069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323735", "EXTRACTSCAN": "2196", "SCANS": "2196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-0771070bfe183fe2904c"}, "peaks": [[57.3512, 23.0], [59.7831, 21.0], [88.575104, 22.0], [90.027, 23.0], [96.6922, 22.0], [111.048897, 24.0], [111.707298, 21.0], [112.1092, 20.0], [116.0709, 149.0], [117.033897, 64.0], [126.054604, 22.0], [130.086594, 999.0], [141.066803, 26.0], [150.804306, 24.0], [174.055695, 394.0], [195.148697, 29.0], [211.145096, 42.0], [213.092407, 51.0], [256.097504, 87.0], [258.059601, 35.0], [265.648895, 24.0], [298.3349, 21.0], [343.204987, 29.0], [387.191986, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 228.1144 Da; putative annotation: Asp-Leu; putative formula: C10H16N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323736", "EXTRACTSCAN": "2197", "SCANS": "2197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9650000000-6a9eecb131d09fa2335e"}, "peaks": [[58.004601, 24.0], [59.009499, 19.0], [59.012501, 519.0], [64.542198, 10.0], [67.384399, 10.0], [71.012398, 329.0], [72.991501, 39.0], [75.107201, 10.0], [77.103203, 11.0], [78.957703, 87.0], [82.427696, 11.0], [85.027802, 47.0], [87.007202, 25.0], [89.023003, 637.0], [93.032303, 10.0], [95.012703, 15.0], [96.958504, 36.0], [96.968201, 26.0], [101.022903, 192.0], [102.084396, 12.0], [102.232697, 11.0], [113.023003, 202.0], [119.033699, 175.0], [119.047997, 12.0], [120.519302, 12.0], [121.417702, 12.0], [131.034302, 13.0], [133.027695, 14.0], [135.043793, 31.0], [135.740204, 12.0], [143.0336, 15.0], [146.976807, 11.0], [147.200195, 12.0], [150.589996, 12.0], [158.036102, 440.0], [159.042099, 16.0], [164.070297, 23.0], [169.076096, 52.0], [170.0793, 33.0], [183.117203, 33.0], [186.030899, 16.0], [227.088394, 14.0], [227.106995, 999.0], [228.110794, 29.0], [229.693604, 13.0], [245.118301, 28.0], [300.093506, 14.0], [309.041595, 18.0], [319.227997, 27.0], [363.217804, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 648.3873 Da; putative annotation: (1S,2S,8.xi.,9.beta.,16.alpha.,17.xi.)-2,16,20,22-Tetrahydroxy-9,10,14-trimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl .beta.-D-glucopyranoside; putative formula: C36H56O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:1147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323737", "EXTRACTSCAN": "2198", "SCANS": "2198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-8911003000-8d266e0e089b09b251a6"}, "peaks": [[55.041901, 52.0], [59.009701, 63.0], [59.012501, 724.0], [61.8265, 54.0], [66.756302, 61.0], [71.012398, 449.0], [73.028198, 130.0], [85.028099, 104.0], [87.007599, 64.0], [89.023003, 819.0], [101.023003, 734.0], [104.405197, 57.0], [113.023102, 295.0], [116.049301, 60.0], [117.733299, 52.0], [119.033699, 366.0], [125.023003, 314.0], [131.033905, 396.0], [139.087296, 59.0], [161.044693, 180.0], [161.363602, 52.0], [179.055405, 248.0], [221.065796, 253.0], [231.529602, 59.0], [263.076813, 163.0], [323.098602, 499.0], [506.986908, 59.0], [619.384827, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 249.0833 Da; putative annotation: ADENOSINE; putative formula: C10H11N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_18:scan:3948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323738", "EXTRACTSCAN": "2199", "SCANS": "2199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9800000000-f98009592caf6d985bc0"}, "peaks": [[50.402699, 54.0], [59.012299, 627.0], [61.790401, 47.0], [65.061401, 41.0], [71.012299, 482.0], [75.044701, 43.0], [89.022697, 837.0], [94.177803, 48.0], [101.022903, 225.0], [113.022903, 276.0], [119.033401, 118.0], [131.033493, 79.0], [143.033707, 107.0], [144.054306, 42.0], [145.039001, 57.0], [161.044006, 86.0], [179.054398, 999.0], [202.995804, 63.0], [221.066498, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 254.225 Da; putative annotation: N/A; putative formula: C16H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323739", "EXTRACTSCAN": "2200", "SCANS": "2200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9120200000-efd559e62f2add084cb2"}, "peaks": [[58.004601, 27.0], [59.0126, 602.0], [62.786201, 14.0], [67.8536, 69.0], [71.012497, 585.0], [72.991898, 18.0], [79.286903, 16.0], [85.028099, 34.0], [89.023102, 999.0], [93.924698, 14.0], [97.006203, 18.0], [97.582901, 16.0], [101.023003, 52.0], [113.023102, 99.0], [119.033897, 26.0], [131.033798, 119.0], [140.923096, 15.0], [149.044601, 153.0], [165.662796, 15.0], [221.306702, 17.0], [239.621994, 15.0], [253.2173, 378.0], [271.22821, 161.0], [280.217285, 16.0], [368.279907, 15.0], [403.270508, 783.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380158-01!2-[2-[2-[[2-[2-(2-hydroxypropanoylamino)-3-methylbutanoyl]oxy-3-methylbutanoyl]amino]-3-methylbutanoyl]oxypropanoylamino]-3-methylbutanoic acid (delta mass: 559.3006 Da; putative annotation: N/A; putative formula: C28H41N5O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1117.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_BE12_01_3278:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323740", "EXTRACTSCAN": "2201", "SCANS": "2201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-0853090000-51de70b1c7c298b96e57"}, "peaks": [[100.0765, 16.0], [116.071503, 89.0], [126.093697, 18.0], [144.103104, 67.0], [152.071396, 11.0], [172.133804, 61.0], [188.093094, 859.0], [189.0979, 38.0], [198.114899, 12.0], [216.125, 655.0], [217.127106, 26.0], [315.191711, 32.0], [387.213898, 376.0], [388.218414, 37.0], [558.302612, 999.0], [559.306824, 176.0], [560.316101, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 281.9802 Da; putative annotation: N/A; putative formula: C7H10N2O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-NEB24c:scan:4059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323741", "EXTRACTSCAN": "2202", "SCANS": "2202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4390000000-d1b1e0f87e7920edabd6"}, "peaks": [[55.3727, 11.0], [71.407501, 12.0], [85.027802, 258.0], [86.313698, 11.0], [91.870201, 12.0], [96.958397, 172.0], [129.017807, 36.0], [133.012802, 22.0], [135.043793, 15.0], [147.028503, 44.0], [165.154099, 12.0], [191.018707, 273.0], [209.029495, 999.0], [226.580994, 12.0], [282.65451, 12.0], [310.968994, 14.0], [328.979401, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 356.1108 Da; putative annotation: N/A; putative formula: C16H20O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl3:scan:4824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323742", "EXTRACTSCAN": "2203", "SCANS": "2203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-e74ff22c194db9caf843"}, "peaks": [[55.0173, 12.0], [57.033001, 71.0], [59.0121, 19.0], [71.012001, 22.0], [72.991402, 12.0], [75.007103, 15.0], [84.020103, 35.0], [85.027802, 999.0], [87.006897, 14.0], [103.002098, 20.0], [129.017899, 104.0], [147.028503, 124.0], [173.007507, 10.0], [191.0186, 265.0], [193.0495, 54.0], [209.029099, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 366.2407 Da; putative annotation: N/A; putative formula: C21H34O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:11605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323743", "EXTRACTSCAN": "2204", "SCANS": "2204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9600000000-b85600e042a18e30b2bd"}, "peaks": [[54.401901, 67.0], [56.453701, 64.0], [59.013, 672.0], [71.0131, 483.0], [74.423698, 78.0], [78.596901, 80.0], [85.028999, 159.0], [89.023903, 999.0], [91.913498, 208.0], [101.024101, 359.0], [107.230499, 78.0], [111.142799, 86.0], [113.0243, 243.0], [119.034897, 316.0], [130.873001, 86.0], [149.565506, 85.0], [151.003296, 159.0], [161.044907, 119.0], [169.014099, 110.0], [179.056107, 283.0], [204.271194, 103.0], [224.017303, 96.0], [307.957794, 80.0], [328.062195, 93.0], [332.682587, 96.0], [449.24881, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 207.0731 Da; putative annotation: N/A; putative formula: C11H15NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_17:scan:4860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323744", "EXTRACTSCAN": "2205", "SCANS": "2205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05du-8902000000-6052e03935e112bba54c"}, "peaks": [[50.500999, 83.0], [59.012299, 723.0], [71.012398, 766.0], [73.5952, 70.0], [89.022797, 838.0], [101.023201, 342.0], [113.023201, 307.0], [115.038498, 139.0], [119.0336, 89.0], [131.034103, 116.0], [142.0495, 290.0], [160.061005, 119.0], [161.044296, 131.0], [179.054398, 999.0], [197.181793, 90.0], [221.065796, 181.0], [271.169708, 79.0], [340.123505, 639.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 151.0639 Da; putative annotation: N/A; putative formula: C8H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323745", "EXTRACTSCAN": "2206", "SCANS": "2206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9864000000-eadc3d30fd8da6663d86"}, "peaks": [[58.028702, 90.0], [59.012798, 713.0], [61.9874, 96.0], [71.012802, 451.0], [74.023697, 685.0], [85.028603, 52.0], [87.007599, 49.0], [88.039497, 268.0], [89.023499, 999.0], [101.023499, 231.0], [104.034203, 213.0], [113.023697, 271.0], [115.050301, 92.0], [115.086601, 76.0], [119.034103, 399.0], [128.034302, 60.0], [130.086105, 130.0], [138.054901, 69.0], [143.080994, 53.0], [150.055405, 467.0], [152.034607, 288.0], [152.070694, 116.0], [164.035294, 91.0], [166.049896, 324.0], [168.066299, 52.0], [179.055099, 101.0], [180.1017, 73.0], [187.107895, 50.0], [198.094406, 57.0], [200.140198, 94.0], [206.0448, 107.0], [208.061295, 93.0], [211.108795, 51.0], [214.155396, 125.0], [223.108505, 53.0], [225.121902, 70.0], [240.170197, 64.0], [242.150803, 79.0], [243.134094, 65.0], [256.166809, 63.0], [258.146393, 226.0], [268.169312, 308.0], [286.093109, 413.0], [286.140503, 546.0], [286.174805, 60.0], [290.029999, 59.0], [300.156311, 714.0], [312.1604, 57.0], [330.119385, 793.0], [330.166107, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 498.158 Da; putative annotation: N/A; putative formula: C32H22N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323746", "EXTRACTSCAN": "2207", "SCANS": "2207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9600010000-1fb62f93513020a9508d"}, "peaks": [[51.0061, 81.0], [53.430099, 80.0], [54.713402, 87.0], [55.0233, 79.0], [57.939602, 84.0], [58.3909, 90.0], [59.0131, 453.0], [59.899502, 88.0], [60.318699, 86.0], [63.8349, 98.0], [64.445999, 86.0], [65.577904, 108.0], [66.203903, 113.0], [67.110603, 91.0], [67.247597, 102.0], [68.134697, 85.0], [71.013298, 533.0], [71.0149, 96.0], [73.0289, 115.0], [76.863503, 95.0], [82.144897, 100.0], [82.775101, 114.0], [87.919502, 107.0], [89.024002, 999.0], [93.034203, 264.0], [101.0242, 403.0], [102.5383, 106.0], [105.166801, 102.0], [105.894699, 107.0], [111.045097, 208.0], [113.024597, 176.0], [137.255005, 116.0], [143.034607, 198.0], [144.922394, 112.0], [147.075394, 108.0], [155.035004, 187.0], [161.045395, 230.0], [173.045303, 629.0], [179.055893, 524.0], [203.560699, 113.0], [221.066498, 299.0], [350.4888, 100.0], [440.327393, 132.0], [478.774109, 131.0], [503.162598, 134.0], [538.368591, 117.0], [547.863586, 124.0], [574.529724, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 301.0981 Da; putative annotation: N/A; putative formula: C15H16N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323747", "EXTRACTSCAN": "2208", "SCANS": "2208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2902000000-d7793d61ad32a8703997"}, "peaks": [[57.033901, 15.0], [59.013199, 38.0], [63.961899, 11.0], [64.969597, 35.0], [71.013298, 46.0], [72.992599, 47.0], [73.028999, 66.0], [85.029099, 282.0], [93.034302, 77.0], [95.013603, 86.0], [99.008797, 16.0], [101.0243, 32.0], [103.003601, 22.0], [113.024498, 999.0], [114.027802, 18.0], [115.003799, 32.0], [129.019501, 30.0], [131.035095, 66.0], [137.024506, 12.0], [141.001694, 486.0], [142.004898, 14.0], [157.014099, 36.0], [175.024902, 252.0], [198.059494, 499.0], [199.063293, 18.0], [214.053894, 16.0], [242.049896, 18.0], [300.091095, 554.0], [301.094788, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381053-01_C31H44O12_beta-D-Glucopyranoside, 5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)- (delta mass: 608.2767 Da; putative annotation: N/A; putative formula: C28H32N16O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1215.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8275:scan:347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323748", "EXTRACTSCAN": "2209", "SCANS": "2209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0140209000-4866cf6172ab8f7a7fd6"}, "peaks": [[83.016197, 15.0], [85.032097, 11.0], [89.027199, 10.0], [97.030098, 13.0], [101.023697, 43.0], [113.021202, 21.0], [115.041, 20.0], [145.047104, 24.0], [163.057404, 19.0], [171.084503, 21.0], [177.096207, 13.0], [186.995499, 14.0], [200.964203, 22.0], [202.986801, 15.0], [207.005493, 10.0], [207.088104, 14.0], [209.010895, 21.0], [227.001404, 14.0], [230.992294, 17.0], [231.986893, 18.0], [247.035202, 15.0], [281.142395, 19.0], [292.005707, 13.0], [294.983185, 13.0], [295.092194, 16.0], [298.125092, 17.0], [298.227905, 11.0], [299.1651, 413.0], [306.863403, 15.0], [321.142395, 15.0], [331.08429, 13.0], [461.220612, 360.0], [462.231506, 19.0], [463.213806, 12.0], [465.177399, 13.0], [483.189697, 13.0], [607.276123, 999.0], [608.278381, 208.0], [609.282471, 46.0], [619.247375, 14.0], [645.211487, 14.0], [667.259705, 10.0], [1198.22229, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 84.9773 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:3298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323749", "EXTRACTSCAN": "2210", "SCANS": "2210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0900000000-a39034d488aab21572aa"}, "peaks": [[58.905998, 21.0], [66.657898, 24.0], [67.422997, 21.0], [71.077599, 21.0], [79.384499, 21.0], [109.926102, 23.0], [144.045395, 999.0], [188.035095, 823.0], [212.246201, 28.0], [229.021698, 36.0], [266.471405, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 194.0569 Da; putative annotation: N/A; putative formula: C4H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323750", "EXTRACTSCAN": "2211", "SCANS": "2211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lyc-7910000000-e8b270c12429221cf736"}, "peaks": [[59.012501, 665.0], [67.508499, 48.0], [71.012398, 496.0], [72.991501, 67.0], [73.028, 141.0], [83.012901, 54.0], [85.027901, 160.0], [87.007401, 60.0], [87.023598, 60.0], [89.023003, 999.0], [91.797997, 243.0], [97.028, 52.0], [99.007103, 81.0], [101.023102, 589.0], [109.028297, 61.0], [113.0233, 331.0], [116.070503, 60.0], [116.8647, 48.0], [119.033401, 329.0], [121.028, 71.0], [125.023201, 182.0], [131.033798, 83.0], [134.035706, 123.0], [135.043701, 114.0], [140.189499, 50.0], [143.033401, 107.0], [160.0159, 103.0], [161.023804, 64.0], [161.044601, 194.0], [164.083405, 146.0], [165.090897, 99.0], [169.864594, 61.0], [175.038696, 390.0], [179.055298, 91.0], [179.070999, 51.0], [193.049194, 303.0], [197.045898, 108.0], [199.293701, 56.0], [199.570099, 54.0], [221.891006, 51.0], [230.169998, 59.0], [235.060394, 117.0], [263.079102, 56.0], [269.081299, 154.0], [285.11261, 116.0], [300.159607, 52.0], [323.0979, 88.0], [387.141388, 56.0], [485.18689, 54.0], [503.136688, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cAMP; LC-tDDA; CE10 (delta mass: 179.9805 Da; putative annotation: N/A; putative formula: C6N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3C:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323751", "EXTRACTSCAN": "2212", "SCANS": "2212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0509000000-6de6478373b5d018ec10"}, "peaks": [[52.189301, 20.0], [62.246201, 17.0], [64.348, 18.0], [78.958702, 25.0], [91.815598, 16.0], [134.041794, 27.0], [134.046997, 454.0], [173.459106, 134.0], [217.619797, 22.0], [285.9245, 21.0], [327.71759, 19.0], [328.045105, 999.0], [350.027588, 51.0], [370.349487, 21.0], [410.049591, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 77.9876 Da; putative annotation: N/A; putative formula: CH3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:6:scan:1271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323752", "EXTRACTSCAN": "2213", "SCANS": "2213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1790000000-638bf365b9c0b7e16ec8"}, "peaks": [[51.1367, 11.0], [58.0289, 23.0], [59.012901, 23.0], [70.028801, 46.0], [71.049202, 15.0], [87.055603, 29.0], [98.256897, 10.0], [109.637398, 10.0], [118.0326, 49.0], [127.544197, 10.0], [128.071396, 44.0], [129.065994, 45.0], [130.032501, 131.0], [139.087402, 15.0], [146.081604, 581.0], [147.047302, 14.0], [147.059006, 67.0], [189.070602, 15.0], [217.119202, 211.0], [259.113403, 27.0], [277.122986, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CATECHIN (delta mass: 170.0936 Da; putative annotation: N/A; putative formula: C9H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_D10:scan:663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323753", "EXTRACTSCAN": "2214", "SCANS": "2214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0690000000-6a19e47f3a5d1207de52"}, "peaks": [[57.600601, 17.0], [61.760601, 20.0], [65.6026, 20.0], [97.029198, 19.0], [109.029404, 129.0], [112.687401, 19.0], [112.769897, 22.0], [121.029602, 21.0], [123.045502, 40.0], [125.024399, 148.0], [125.097198, 131.0], [137.024796, 72.0], [151.040207, 70.0], [152.011902, 31.0], [153.019806, 38.0], [161.061401, 31.0], [168.125, 20.0], [169.087006, 211.0], [179.035202, 84.0], [180.381393, 20.0], [187.039902, 36.0], [203.070999, 122.0], [205.050903, 69.0], [223.748795, 25.0], [227.070099, 26.0], [245.082001, 303.0], [289.071686, 999.0], [321.281799, 21.0], [381.609711, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 76.0159 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323754", "EXTRACTSCAN": "2215", "SCANS": "2215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-8900000000-40e0bc787c48c89d4626"}, "peaks": [[59.013199, 387.0], [60.016499, 16.0], [71.013298, 410.0], [72.016701, 15.0], [72.992599, 16.0], [73.028999, 54.0], [75.008202, 932.0], [76.011703, 17.0], [85.029198, 59.0], [87.0084, 55.0], [89.024101, 999.0], [90.027397, 30.0], [91.914299, 24.0], [97.029297, 30.0], [101.020798, 18.0], [101.0242, 598.0], [101.027603, 13.0], [102.027702, 37.0], [103.003601, 65.0], [105.019203, 274.0], [113.024399, 350.0], [114.027802, 14.0], [115.003601, 14.0], [119.030602, 19.0], [119.034897, 409.0], [120.0383, 15.0], [125.024696, 16.0], [129.019302, 23.0], [131.034897, 102.0], [133.014099, 96.0], [135.0298, 11.0], [141.019302, 11.0], [143.034897, 112.0], [149.045395, 50.0], [159.0298, 14.0], [161.045395, 127.0], [173.045502, 13.0], [179.056, 496.0], [180.059204, 38.0], [189.040497, 22.0], [191.056107, 102.0], [192.059601, 42.0], [209.066605, 127.0], [221.066803, 81.0], [225.017395, 15.0], [267.072205, 13.0], [341.1091, 81.0], [342.113586, 13.0], [371.119202, 196.0], [372.123108, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-palmitoyl-D-erythro-sphinganine (delta mass: 60.0719 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "598.592000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:3M.N9:scan:15431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323755", "EXTRACTSCAN": "2216", "SCANS": "2216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2090160000-a094792e4d15fe763e4a"}, "peaks": [[59.012501, 460.0], [59.018002, 69.0], [59.021198, 16.0], [237.220398, 221.0], [237.223495, 201.0], [237.237701, 17.0], [239.236206, 138.0], [239.239304, 141.0], [239.245697, 25.0], [253.252594, 36.0], [253.257507, 24.0], [254.247299, 96.0], [254.250595, 81.0], [254.258698, 16.0], [255.230896, 134.0], [255.244003, 23.0], [268.264313, 37.0], [280.264313, 703.0], [280.276306, 40.0], [280.281403, 24.0], [280.284912, 22.0], [281.266205, 25.0], [296.259308, 146.0], [300.292908, 37.0], [300.298187, 23.0], [490.481903, 21.0], [490.497711, 248.0], [491.501587, 24.0], [491.508301, 16.0], [506.477905, 18.0], [506.491699, 269.0], [506.51239, 42.0], [506.526215, 18.0], [506.530792, 19.0], [507.497986, 17.0], [520.512207, 24.0], [538.52002, 999.0], [538.541321, 19.0], [539.521973, 87.0], [539.529175, 71.0], [539.543396, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 26.0255 Da; putative annotation: N/A; putative formula: CH2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084865:20200108_NBC_UMETAB108_Globomycin_NEG_14:scan:1144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323756", "EXTRACTSCAN": "2217", "SCANS": "2217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-2900000000-a09801f90d57806dcac3"}, "peaks": [[90.962898, 111.0], [91.054901, 730.0], [92.024597, 120.0], [118.992599, 130.0], [119.049797, 999.0], [126.200897, 135.0], [135.019608, 372.0], [136.267395, 119.0], [137.395493, 121.0], [148.390396, 115.0], [148.415802, 322.0], [148.427399, 243.0], [148.433899, 895.0], [148.444901, 540.0], [148.451706, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 365.1122 Da; putative annotation: N/A; putative formula: C18H15N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_15_st2a_FR_0h_5ul_ddms2:scan:2852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323757", "EXTRACTSCAN": "2218", "SCANS": "2218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aw9-9830000000-c6a01b012e2f5070b180"}, "peaks": [[53.4972, 55.0], [54.675301, 64.0], [58.7491, 61.0], [59.012798, 999.0], [69.0336, 176.0], [71.012802, 581.0], [71.183701, 61.0], [72.992203, 117.0], [79.272499, 59.0], [87.007797, 74.0], [89.023598, 423.0], [97.028603, 112.0], [101.023399, 264.0], [113.023499, 168.0], [117.846497, 55.0], [119.034203, 370.0], [127.149597, 64.0], [131.036896, 599.0], [134.877899, 58.0], [145.052597, 107.0], [146.060303, 450.0], [166.112701, 60.0], [179.055603, 227.0], [188.071198, 102.0], [195.857697, 73.0], [197.047501, 80.0], [200.071106, 73.0], [213.994705, 65.0], [216.067703, 219.0], [218.082001, 231.0], [234.077103, 271.0], [256.097412, 81.0], [276.087311, 134.0], [313.91391, 63.0], [431.616211, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:10721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323758", "EXTRACTSCAN": "2219", "SCANS": "2219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4449000000-5ff8422c97fbff3a6ea6"}, "peaks": [[83.050003, 461.0], [84.0532, 27.0], [91.913803, 11.0], [93.0345, 87.0], [109.029701, 39.0], [121.025101, 14.0], [121.029602, 408.0], [122.032898, 25.0], [189.092102, 114.0], [190.095596, 13.0], [205.087006, 581.0], [206.0905, 84.0], [311.128815, 999.0], [312.132111, 217.0], [313.134613, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 149.0503 Da; putative annotation: N/A; putative formula: C7H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:7336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323759", "EXTRACTSCAN": "2220", "SCANS": "2220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000e-3901000000-d6caf341a9316cb3d59c"}, "peaks": [[59.012402, 259.0], [68.404602, 33.0], [71.012398, 204.0], [87.007202, 14.0], [89.022903, 519.0], [99.924202, 13.0], [101.022903, 200.0], [113.023102, 153.0], [116.927002, 34.0], [119.025398, 12.0], [119.0336, 286.0], [130.013107, 10.0], [131.033997, 56.0], [143.033493, 100.0], [146.044495, 34.0], [148.042404, 999.0], [149.044296, 43.0], [161.044403, 102.0], [171.945496, 113.0], [179.054993, 381.0], [231.966293, 17.0], [273.977814, 57.0], [327.953888, 16.0], [341.108307, 516.0], [453.791107, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Dephosphocoenzyme A (delta mass: 79.9728 Da; putative annotation: N/A; putative formula: C4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "766.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:3602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323760", "EXTRACTSCAN": "2221", "SCANS": "2221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-587ef4bfb44a54e49a17"}, "peaks": [[68.866402, 18.0], [70.0755, 17.0], [76.804703, 17.0], [78.955498, 19.0], [78.9561, 33.0], [78.956802, 110.0], [78.957497, 367.0], [78.958099, 691.0], [78.958801, 999.0], [78.959503, 887.0], [78.960098, 542.0], [78.9608, 223.0], [78.961502, 56.0], [78.962097, 19.0], [78.962799, 22.0], [78.963402, 17.0], [80.223396, 17.0], [96.968697, 22.0], [96.969597, 25.0], [96.970497, 20.0], [107.035797, 22.0], [107.036903, 22.0], [125.503601, 19.0], [125.504898, 17.0], [134.044601, 28.0], [134.046005, 43.0], [134.047501, 66.0], [134.048996, 36.0], [134.050507, 19.0], [139.209503, 19.0], [139.211105, 17.0], [158.9216, 25.0], [158.923492, 54.0], [158.9254, 70.0], [158.927307, 41.0], [158.929199, 24.0], [201.136597, 18.0], [203.238602, 18.0], [208.037201, 24.0], [208.039993, 25.0], [208.042892, 18.0], [218.1035, 17.0], [218.106598, 19.0], [419.04071, 22.0], [419.048798, 23.0], [419.057007, 17.0], [741.504883, 19.0], [741.524109, 29.0], [741.543213, 29.0], [741.562378, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Cinnamoylglycine (delta mass: 205.0711 Da; putative annotation: N/A; putative formula: C7H7N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:7246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323761", "EXTRACTSCAN": "2222", "SCANS": "2222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0690000000-9804da0979e7aead171b"}, "peaks": [[59.012402, 18.0], [78.957397, 19.0], [82.028297, 20.0], [113.022598, 11.0], [117.069199, 53.0], [130.064407, 107.0], [132.080307, 21.0], [152.994095, 28.0], [160.074997, 500.0], [161.077698, 13.0], [204.064697, 999.0], [205.068207, 15.0], [220.040497, 28.0], [326.943787, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 146.0539 Da; putative annotation: N/A; putative formula: C5H12N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:5941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323762", "EXTRACTSCAN": "2223", "SCANS": "2223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9100000000-c94c0498f75b464b97a9"}, "peaks": [[58.005199, 93.0], [58.005699, 112.0], [58.0061, 100.0], [59.011902, 91.0], [59.012402, 302.0], [59.012798, 535.0], [59.013199, 716.0], [59.013699, 588.0], [59.014099, 351.0], [59.0145, 130.0], [71.012299, 327.0], [71.012901, 662.0], [71.013397, 999.0], [71.014, 918.0], [71.014603, 560.0], [71.015099, 230.0], [72.991898, 103.0], [72.9925, 159.0], [72.993103, 170.0], [72.993698, 128.0], [74.006599, 100.0], [85.028397, 108.0], [85.029099, 142.0], [85.0298, 132.0], [87.009003, 99.0], [89.022102, 119.0], [89.022903, 380.0], [89.023697, 657.0], [89.024498, 790.0], [89.025299, 561.0], [89.0261, 299.0], [101.022598, 107.0], [101.023598, 171.0], [101.024498, 197.0], [101.025497, 164.0], [101.026497, 97.0], [127.039497, 100.0], [145.048599, 98.0], [145.050293, 124.0], [145.051895, 106.0], [161.045593, 123.0], [161.047501, 117.0], [163.058701, 141.0], [163.060699, 201.0], [163.062698, 208.0], [163.064697, 156.0], [183.010605, 100.0], [183.012894, 115.0], [276.503815, 94.0], [317.856598, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100831 3-Indoxylsulfate|IOS|3-Indolyl Sulfate|Urinary indican|indol-3-yl sulfate|3-Indoxylsulfuric acid|3-Sulfooxy-1H-Indole|3-Indoxyl sulfate (delta mass: 333.1132 Da; putative annotation: N/A; putative formula: C17H20NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:2665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323763", "EXTRACTSCAN": "2224", "SCANS": "2224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-9760000000-f9f7bf42407d71777ec6"}, "peaks": [[79.954498, 40.0], [79.9552, 171.0], [79.955902, 480.0], [79.956596, 812.0], [79.957199, 999.0], [79.957901, 741.0], [79.958603, 421.0], [79.959297, 137.0], [79.959999, 41.0], [80.962799, 28.0], [80.963501, 99.0], [80.964203, 191.0], [80.964897, 280.0], [80.9655, 252.0], [80.966202, 154.0], [80.966904, 64.0], [104.0494, 23.0], [104.0504, 28.0], [104.051399, 24.0], [120.0448, 17.0], [120.046097, 20.0], [120.047302, 17.0], [131.034103, 44.0], [131.035507, 92.0], [131.036896, 140.0], [131.038406, 129.0], [131.039795, 79.0], [131.041199, 33.0], [132.0401, 46.0], [132.041504, 186.0], [132.042999, 449.0], [132.044403, 733.0], [132.045898, 824.0], [132.047302, 572.0], [132.048706, 305.0], [132.050201, 94.0], [132.051605, 30.0], [132.053101, 20.0], [132.056, 18.0], [211.989197, 17.0], [211.992203, 66.0], [211.995102, 255.0], [211.998001, 534.0], [212.001007, 830.0], [212.003906, 829.0], [212.006805, 536.0], [212.009705, 260.0], [212.012695, 79.0], [212.015594, 28.0], [212.018494, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 708.2079 Da; putative annotation: N/A; putative formula: C38H28N8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1061.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3146:scan:160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323764", "EXTRACTSCAN": "2225", "SCANS": "2225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-0904000000-8c8694adca4c0e29e31b"}, "peaks": [[93.034103, 18.0], [111.0438, 14.0], [134.035706, 10.0], [135.043793, 180.0], [137.026093, 24.0], [155.034302, 37.0], [161.023407, 33.0], [173.044296, 816.0], [174.0495, 21.0], [179.034103, 579.0], [191.055496, 401.0], [192.061707, 28.0], [339.048187, 11.0], [353.088104, 999.0], [354.09491, 75.0], [500.569702, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Phe (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:49_b1t4_Nrp:scan:1323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323765", "EXTRACTSCAN": "2226", "SCANS": "2226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0690000000-7200e1e5e064dea2f41a"}, "peaks": [[88.039398, 51.0], [91.054298, 16.0], [113.071098, 472.0], [116.070702, 58.0], [117.074203, 20.0], [147.044403, 172.0], [164.070999, 45.0], [168.065994, 48.0], [195.113495, 12.0], [213.124298, 12.0], [217.134201, 35.0], [257.11441, 75.0], [261.124603, 999.0], [285.237396, 20.0], [329.101715, 11.0], [329.226288, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 382.1114 Da; putative annotation: N/A; putative formula: C20H14N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323766", "EXTRACTSCAN": "2227", "SCANS": "2227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-4910000000-3f375d030bc2b7c3a3e4"}, "peaks": [[59.013699, 286.0], [69.2686, 32.0], [71.013802, 259.0], [85.029602, 39.0], [87.008698, 89.0], [89.0243, 930.0], [91.882896, 37.0], [101.024399, 323.0], [102.132301, 40.0], [113.024399, 438.0], [119.035004, 267.0], [125.024597, 102.0], [131.035004, 95.0], [143.035095, 333.0], [145.050095, 50.0], [149.045807, 45.0], [161.045593, 407.0], [163.0616, 84.0], [166.072906, 37.0], [171.029694, 120.0], [179.055893, 999.0], [184.191498, 35.0], [191.020294, 82.0], [191.056396, 61.0], [205.072205, 250.0], [207.050903, 104.0], [247.082001, 51.0], [330.449188, 36.0], [471.5448, 38.0], [526.515015, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 332.0426 Da; putative annotation: N/A; putative formula: C9H18O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323767", "EXTRACTSCAN": "2228", "SCANS": "2228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-a70724589bd55df71613"}, "peaks": [[51.090599, 10.0], [55.753799, 11.0], [59.0135, 50.0], [60.281399, 13.0], [60.577801, 11.0], [66.809097, 11.0], [67.724297, 13.0], [71.013603, 65.0], [72.505699, 15.0], [72.992798, 80.0], [73.029297, 19.0], [85.029503, 140.0], [86.564003, 12.0], [87.008698, 18.0], [89.0242, 64.0], [92.064003, 20.0], [95.013802, 56.0], [99.008904, 13.0], [103.003601, 50.0], [113.024399, 999.0], [113.0326, 16.0], [115.003601, 22.0], [129.019394, 34.0], [130.400497, 13.0], [131.034805, 43.0], [133.014297, 99.0], [153.016907, 20.0], [154.995697, 96.0], [157.014297, 18.0], [163.437103, 14.0], [171.324493, 16.0], [174.724594, 14.0], [175.024597, 445.0], [191.434494, 16.0], [193.0354, 186.0], [204.035294, 32.0], [215.018295, 56.0], [219.057999, 235.0], [236.025208, 27.0], [242.177002, 51.0], [263.048706, 22.0], [264.158813, 43.0], [314.243011, 31.0], [439.080505, 66.0], [507.257599, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 97.9634 Da; putative annotation: N/A; putative formula: C3H-2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_53.109:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323768", "EXTRACTSCAN": "2229", "SCANS": "2229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0309000000-57a01dd82182fb0e197c"}, "peaks": [[59.015202, 16.0], [61.988499, 11.0], [80.963799, 14.0], [82.959198, 25.0], [82.965897, 28.0], [96.960403, 23.0], [148.998001, 12.0], [176.979996, 14.0], [176.993805, 20.0], [183.0112, 217.0], [184.018204, 23.0], [197.027802, 221.0], [198.036896, 57.0], [199.021103, 14.0], [210.004303, 15.0], [227.130096, 20.0], [311.166992, 147.0], [315.071289, 45.0], [324.143494, 31.0], [325.182312, 999.0], [333.074188, 47.0], [338.191315, 28.0], [339.193298, 128.0], [339.20929, 63.0], [341.203003, 144.0], [355.179901, 19.0], [355.196899, 77.0], [423.341003, 14.0], [423.386108, 70.0], [423.419495, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 161.0788 Da; putative annotation: N/A; putative formula: C7H16NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323769", "EXTRACTSCAN": "2230", "SCANS": "2230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9700000000-b81e304db67cd163905c"}, "peaks": [[59.012798, 768.0], [60.016102, 148.0], [71.012802, 506.0], [72.016197, 124.0], [73.028503, 12.0], [83.012802, 13.0], [85.028397, 37.0], [86.031799, 19.0], [87.007698, 31.0], [88.0112, 18.0], [89.023399, 999.0], [90.026802, 315.0], [95.012703, 13.0], [101.023399, 330.0], [102.026802, 139.0], [113.023399, 273.0], [114.026802, 179.0], [119.033997, 427.0], [120.0373, 190.0], [131.033997, 53.0], [132.037506, 31.0], [143.034103, 77.0], [144.037399, 85.0], [149.044495, 24.0], [150.048096, 19.0], [161.044693, 94.0], [162.048004, 77.0], [179.055405, 333.0], [180.058701, 283.0], [223.928497, 12.0], [303.503387, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 180.0633 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:3046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323770", "EXTRACTSCAN": "2231", "SCANS": "2231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0980000000-cb083002da432459f91d"}, "peaks": [[92.049301, 37.0], [100.040001, 64.0], [100.0495, 13.0], [116.050598, 311.0], [142.067001, 199.0], [156.074097, 80.0], [168.0784, 33.0], [178.925705, 17.0], [183.099304, 17.0], [185.109894, 358.0], [229.098999, 999.0], [319.994385, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 230.1605 Da; putative annotation: N/A; putative formula: C7H18N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A5M_Neg_MS2_rep1:scan:2776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323771", "EXTRACTSCAN": "2232", "SCANS": "2232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0903100000-d9cc3c20bc486199dbe0"}, "peaks": [[57.0331, 15.0], [59.012402, 22.0], [72.991501, 12.0], [73.028, 40.0], [80.9636, 15.0], [87.007103, 20.0], [96.958504, 11.0], [99.043701, 12.0], [107.0485, 12.0], [135.043701, 497.0], [136.047104, 34.0], [137.059296, 11.0], [161.022995, 21.0], [179.033707, 999.0], [180.037201, 88.0], [193.049301, 28.0], [215.143097, 11.0], [217.158905, 10.0], [245.117203, 12.0], [245.153198, 24.0], [245.190704, 14.0], [271.133911, 11.0], [277.179413, 12.0], [289.143707, 21.0], [289.179901, 27.0], [303.195801, 14.0], [321.169098, 21.0], [321.205597, 17.0], [333.13739, 15.0], [333.169495, 14.0], [347.147308, 10.0], [347.185608, 14.0], [365.157715, 35.0], [365.196014, 37.0], [373.091797, 339.0], [374.095612, 72.0], [377.160187, 10.0], [408.174103, 15.0], [409.145996, 83.0], [409.186096, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,5-Trichlorophenol (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.923000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:8241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323772", "EXTRACTSCAN": "2233", "SCANS": "2233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0900000000-ca73c961e0f98e92b69b"}, "peaks": [[57.034, 11.0], [57.822701, 11.0], [66.636703, 13.0], [71.049896, 43.0], [79.330399, 12.0], [83.050003, 29.0], [91.905998, 23.0], [104.719398, 12.0], [111.345299, 12.0], [115.0401, 61.0], [121.220299, 11.0], [132.961899, 41.0], [158.941193, 817.0], [161.484497, 14.0], [188.065002, 12.0], [194.917892, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 131.0579 Da; putative annotation: N/A; putative formula: C5H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:4505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323773", "EXTRACTSCAN": "2234", "SCANS": "2234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2609100000-c70328e4a26e185ac7a8"}, "peaks": [[59.013199, 49.0], [71.013397, 64.0], [89.0242, 166.0], [101.024498, 48.0], [113.024399, 42.0], [119.034897, 71.0], [128.035507, 18.0], [130.050903, 396.0], [143.034897, 15.0], [161.046005, 23.0], [179.056107, 101.0], [341.108795, 999.0], [472.167206, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Madurastatin B2 (delta mass: 221.0686 Da; putative annotation: N/A; putative formula: C11H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_20:scan:1792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323774", "EXTRACTSCAN": "2235", "SCANS": "2235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0940000000-0aef5eb4d296410392dc"}, "peaks": [[50.222599, 11.0], [56.401901, 14.0], [56.708801, 12.0], [58.430599, 13.0], [70.0839, 14.0], [70.519096, 11.0], [72.087196, 12.0], [93.033203, 42.0], [104.033798, 19.0], [124.565903, 13.0], [137.023193, 374.0], [150.054794, 254.0], [162.054901, 704.0], [176.034103, 55.0], [180.065704, 82.0], [194.045105, 443.0], [206.046005, 24.0], [212.622803, 15.0], [223.431198, 18.0], [224.056, 999.0], [249.882507, 14.0], [377.091309, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 468.2874 Da; putative annotation: N/A; putative formula: C29H40O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-NEB24d:scan:7712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323775", "EXTRACTSCAN": "2236", "SCANS": "2236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-6900000000-cd7f7c2a06afc9d96c99"}, "peaks": [[57.033001, 15.0], [58.004398, 25.0], [59.012199, 164.0], [71.012199, 232.0], [72.991402, 427.0], [73.027901, 59.0], [75.007202, 24.0], [78.957397, 20.0], [85.027802, 175.0], [87.007103, 27.0], [89.022697, 148.0], [92.190598, 39.0], [95.012199, 31.0], [96.958504, 155.0], [99.007103, 21.0], [101.022903, 137.0], [103.001999, 164.0], [113.022903, 500.0], [113.030899, 22.0], [129.017807, 75.0], [131.033493, 122.0], [133.013107, 62.0], [150.836594, 10.0], [152.994095, 22.0], [157.012695, 36.0], [157.1185, 11.0], [163.023407, 33.0], [171.004898, 17.0], [175.023804, 58.0], [193.034302, 999.0], [437.307709, 26.0], [455.318604, 105.0], [469.294495, 27.0], [593.831482, 10.0], [661.323181, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Threonic acid from NIST14 (delta mass: 9.9701 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "145.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_C18neg:scan:432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323776", "EXTRACTSCAN": "2237", "SCANS": "2237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9200000000-4f8b984639970a88b46f"}, "peaks": [[55.017601, 11.0], [57.033199, 12.0], [59.012501, 125.0], [71.012398, 55.0], [72.991699, 119.0], [75.007301, 999.0], [76.010597, 25.0], [78.957603, 11.0], [79.956001, 38.0], [85.028099, 45.0], [87.007401, 24.0], [89.023003, 58.0], [94.979401, 25.0], [96.958603, 25.0], [96.968201, 26.0], [99.007301, 13.0], [117.017998, 52.0], [124.005898, 17.0], [124.990097, 38.0], [129.018005, 27.0], [131.033707, 20.0], [135.028702, 343.0], [136.031998, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 298.0573 Da; putative annotation: N/A; putative formula: C9H19N2O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12b-B-CC:scan:5377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323777", "EXTRACTSCAN": "2238", "SCANS": "2238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9605000000-2e57f14d71175450fe93"}, "peaks": [[58.004501, 30.0], [59.007999, 11.0], [59.012299, 839.0], [71.012299, 269.0], [72.991501, 36.0], [85.027901, 91.0], [87.007401, 16.0], [89.022903, 253.0], [92.110298, 14.0], [95.012497, 18.0], [96.958702, 43.0], [101.022903, 234.0], [113.023003, 105.0], [119.033699, 114.0], [131.033707, 12.0], [147.079895, 11.0], [163.111694, 667.0], [207.102097, 106.0], [209.031097, 12.0], [289.112213, 11.0], [307.121796, 75.0], [387.166901, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of naringenin CollisionEnergy:102040 (delta mass: 79.9559 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:2250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323778", "EXTRACTSCAN": "2239", "SCANS": "2239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-2891000000-61ecf085c6ecfe853f36"}, "peaks": [[56.124699, 16.0], [65.001701, 19.0], [83.012299, 30.0], [93.033203, 84.0], [96.958801, 135.0], [107.012497, 76.0], [119.048897, 253.0], [134.406693, 21.0], [138.218704, 20.0], [151.002502, 572.0], [166.101593, 20.0], [177.0186, 71.0], [189.481796, 19.0], [190.213898, 18.0], [193.459396, 18.0], [252.203995, 22.0], [255.054199, 27.0], [259.961914, 22.0], [269.04599, 60.0], [271.061615, 999.0], [271.091614, 30.0], [283.049805, 38.0], [351.017487, 46.0], [351.163391, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323779", "EXTRACTSCAN": "2240", "SCANS": "2240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-fd9b5bbaeec5fadeaf1c"}, "peaks": [[108.020401, 29.0], [109.027901, 17.0], [136.014999, 73.0], [137.022995, 999.0], [299.076691, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 322.2141 Da; putative annotation: N/A; putative formula: C19H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:12314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323780", "EXTRACTSCAN": "2241", "SCANS": "2241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9540100000-738d17b40b1bd39025a5"}, "peaks": [[55.277802, 84.0], [56.438801, 82.0], [59.013199, 487.0], [61.3494, 90.0], [61.987801, 144.0], [63.5923, 100.0], [65.553802, 89.0], [71.013298, 386.0], [75.138397, 91.0], [81.285797, 95.0], [82.993301, 102.0], [85.029503, 112.0], [89.024101, 645.0], [95.013397, 109.0], [101.0242, 398.0], [112.210899, 96.0], [112.985802, 201.0], [113.024597, 308.0], [115.920502, 115.0], [119.035004, 382.0], [127.630096, 103.0], [179.048294, 102.0], [211.572495, 105.0], [293.212189, 999.0], [294.21579, 278.0], [341.108612, 211.0], [441.792114, 106.0], [450.805298, 110.0], [497.176086, 114.0], [541.22052, 107.0], [586.924927, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(3R,4S,8S,8aS)-3-Hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate (delta mass: 456.2519 Da; putative annotation: N/A; putative formula: C20H36N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8452:scan:650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323781", "EXTRACTSCAN": "2242", "SCANS": "2242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0202900000-52acc0912acb41885fbc"}, "peaks": [[93.033897, 28.0], [99.044899, 48.0], [136.016602, 122.0], [137.024002, 232.0], [217.159195, 12.0], [355.191986, 303.0], [356.193512, 14.0], [455.244812, 999.0], [456.249298, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4aS,7R,8R,8aS)-2,3,4'-trihydroxy-4,4,7,8a-tetramethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-6'-one (delta mass: 401.244 Da; putative annotation: N/A; putative formula: C22H27N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.457000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G8_RG8_01_8506:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323782", "EXTRACTSCAN": "2243", "SCANS": "2243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0100900000-dfaab588eaedc3e29ef1"}, "peaks": [[163.026093, 33.0], [176.0345, 37.0], [177.042404, 72.0], [209.033798, 30.0], [382.203491, 10.0], [400.213898, 999.0], [401.217896, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:4406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323783", "EXTRACTSCAN": "2244", "SCANS": "2244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3920000000-34324f828cd9a0a04bb4"}, "peaks": [[58.815899, 34.0], [64.831497, 33.0], [72.93, 34.0], [78.821899, 44.0], [83.201698, 46.0], [87.008301, 223.0], [90.263, 33.0], [90.2911, 36.0], [91.924004, 35.0], [93.004204, 40.0], [93.178703, 36.0], [111.008698, 999.0], [112.011902, 54.0], [112.5495, 47.0], [128.0354, 59.0], [143.034897, 166.0], [161.714905, 48.0], [169.013901, 72.0], [173.008804, 110.0], [182.304398, 43.0], [183.016006, 44.0], [184.6185, 43.0], [205.034805, 333.0], [213.499207, 38.0], [240.792999, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 98.1139 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:2982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323784", "EXTRACTSCAN": "2245", "SCANS": "2245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4791000000-694f505ebf42d48fd5ef"}, "peaks": [[67.030296, 26.0], [74.006203, 27.0], [78.959198, 742.0], [79.960899, 47.0], [81.022499, 34.0], [96.960297, 795.0], [100.042397, 35.0], [102.055199, 144.0], [109.040497, 226.0], [115.088303, 45.0], [124.075302, 31.0], [127.0513, 501.0], [127.5578, 31.0], [128.034805, 437.0], [138.059494, 25.0], [138.979507, 143.0], [141.065903, 25.0], [146.045105, 97.0], [151.086594, 51.0], [152.072998, 211.0], [153.066696, 215.0], [167.048401, 54.0], [169.069305, 45.0], [169.098907, 50.0], [170.093506, 82.0], [171.077606, 114.0], [183.570099, 71.0], [185.054993, 28.0], [195.113205, 49.0], [204.101593, 50.0], [211.000107, 438.0], [212.138, 81.0], [224.142502, 62.0], [226.096893, 115.0], [229.0103, 999.0], [241.101303, 70.0], [248.089005, 27.0], [256.128693, 167.0], [256.149902, 33.0], [263.097809, 851.0], [268.131287, 51.0], [279.144714, 93.0], [283.137085, 23.0], [290.125885, 89.0], [305.133209, 109.0], [306.146088, 49.0], [312.122406, 37.0], [324.153015, 44.0], [327.123291, 176.0], [327.140015, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 337.1158 Da; putative annotation: N/A; putative formula: C16H19NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_D9:scan:1004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323785", "EXTRACTSCAN": "2246", "SCANS": "2246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8911000000-d3d3a4c23f6ce8c9681d"}, "peaks": [[50.285801, 46.0], [59.0131, 635.0], [66.970596, 57.0], [69.783897, 54.0], [71.013199, 422.0], [85.028999, 100.0], [85.2183, 55.0], [89.024002, 999.0], [91.916298, 95.0], [99.045097, 59.0], [101.0243, 266.0], [110.980301, 54.0], [113.024597, 246.0], [119.035004, 405.0], [124.016502, 128.0], [129.986404, 58.0], [138.031998, 71.0], [138.619797, 59.0], [138.797104, 60.0], [139.039795, 585.0], [143.035202, 76.0], [161.045395, 110.0], [165.056305, 81.0], [179.056, 277.0], [193.617401, 66.0], [283.082214, 320.0], [302.329712, 60.0], [350.07251, 62.0], [356.274292, 78.0], [366.685486, 60.0], [379.181396, 62.0], [383.552887, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 288.0378 Da; putative annotation: N/A; putative formula: C9H16N4O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:Blank_NEG_2:scan:237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323786", "EXTRACTSCAN": "2247", "SCANS": "2247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1900000000-83957252debe8bcf213a"}, "peaks": [[50.451401, 36.0], [57.153801, 37.0], [65.188904, 37.0], [85.028397, 128.0], [87.007896, 217.0], [111.007797, 999.0], [111.4002, 38.0], [129.018906, 61.0], [129.723099, 32.0], [150.541504, 36.0], [173.009201, 73.0], [181.2966, 31.0], [182.049103, 35.0], [184.102997, 41.0], [190.578003, 35.0], [191.019196, 749.0], [199.602997, 37.0], [224.293793, 41.0], [224.316406, 44.0], [268.273102, 41.0], [316.320404, 33.0], [425.753815, 47.0], [446.025696, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 266.115 Da; putative annotation: N/A; putative formula: C14H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:5216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323787", "EXTRACTSCAN": "2248", "SCANS": "2248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9570100000-fba30e71afe23ed6fb91"}, "peaks": [[54.169201, 52.0], [54.262402, 49.0], [58.0051, 90.0], [59.0131, 572.0], [61.168499, 58.0], [61.987801, 395.0], [61.990299, 56.0], [65.824699, 55.0], [71.013298, 746.0], [71.049599, 71.0], [72.992599, 154.0], [85.029198, 205.0], [89.024101, 653.0], [101.0243, 313.0], [113.0242, 204.0], [119.034897, 374.0], [147.118301, 79.0], [149.563705, 64.0], [159.117798, 371.0], [161.044693, 76.0], [176.690903, 65.0], [177.127899, 154.0], [179.056305, 217.0], [203.107697, 999.0], [221.118301, 754.0], [247.097, 374.0], [265.106903, 345.0], [315.175995, 72.0], [396.918701, 63.0], [427.157715, 258.0], [445.170013, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 683.5352 Da; putative annotation: N/A; putative formula: C40H69N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:8620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323788", "EXTRACTSCAN": "2249", "SCANS": "2249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9200020400-e739bae5e6ea407e2405"}, "peaks": [[54.681702, 24.0], [58.004601, 35.0], [59.0126, 962.0], [69.097702, 256.0], [71.012497, 371.0], [71.945396, 24.0], [72.991898, 49.0], [80.730202, 46.0], [82.584198, 26.0], [85.028397, 59.0], [89.023201, 290.0], [95.012398, 37.0], [96.775803, 50.0], [96.782097, 54.0], [101.023201, 195.0], [104.739197, 25.0], [111.546997, 28.0], [113.023201, 143.0], [119.033699, 142.0], [125.635902, 34.0], [138.262894, 27.0], [143.033493, 40.0], [179.054993, 113.0], [225.221893, 109.0], [253.215805, 30.0], [281.243988, 26.0], [546.489319, 357.0], [564.499207, 139.0], [586.674377, 30.0], [726.553284, 999.0], [727.550415, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 89.0473 Da; putative annotation: N/A; putative formula: C3H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:4784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323789", "EXTRACTSCAN": "2250", "SCANS": "2250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6309000000-fdd49423b40b64c63b7e"}, "peaks": [[59.013199, 55.0], [71.013298, 77.0], [87.008499, 270.0], [88.003799, 22.0], [88.011902, 66.0], [88.0401, 34.0], [89.0242, 225.0], [101.024498, 69.0], [113.024399, 56.0], [119.035004, 94.0], [131.034805, 12.0], [143.035095, 17.0], [161.045593, 30.0], [179.056198, 131.0], [341.108795, 999.0], [342.113007, 24.0], [430.129913, 35.0], [430.177094, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 464.3664 Da; putative annotation: N/A; putative formula: C25H48N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E5:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323790", "EXTRACTSCAN": "2251", "SCANS": "2251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9610000000-b394c06f7c1a8a22be8e"}, "peaks": [[59.013302, 511.0], [71.013496, 527.0], [73.351097, 126.0], [73.613297, 137.0], [89.0242, 999.0], [91.919998, 160.0], [101.024696, 198.0], [113.024803, 295.0], [119.0355, 567.0], [128.263596, 142.0], [130.716202, 128.0], [179.0569, 416.0], [210.597, 141.0], [216.300797, 160.0], [434.778107, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 198.0303 Da; putative annotation: N/A; putative formula: C6H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:010_QC:scan:1980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323791", "EXTRACTSCAN": "2252", "SCANS": "2252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-8942000000-d63467316a4535d7a3d1"}, "peaks": [[51.003502, 161.0], [51.953201, 126.0], [59.0135, 368.0], [59.883999, 146.0], [66.548599, 137.0], [71.013901, 484.0], [78.716202, 128.0], [80.339104, 146.0], [89.024498, 744.0], [101.024498, 444.0], [113.024498, 413.0], [119.035004, 386.0], [130.193497, 142.0], [134.478104, 133.0], [143.034897, 136.0], [159.408203, 158.0], [161.045105, 262.0], [179.056198, 385.0], [187.723999, 144.0], [206.960999, 169.0], [209.660095, 999.0], [323.098389, 344.0], [328.214111, 148.0], [356.712097, 158.0], [389.816711, 197.0], [503.161499, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 139.9198 Da; putative annotation: N/A; putative formula: H2N2O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.922000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_4_NEG_C18:scan:5374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323792", "EXTRACTSCAN": "2253", "SCANS": "2253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-5790000000-b59e2c4ff2fb62cac3ac"}, "peaks": [[55.284801, 13.0], [55.686798, 14.0], [57.8438, 13.0], [64.258003, 13.0], [69.363998, 13.0], [79.957199, 275.0], [80.960602, 19.0], [80.964996, 262.0], [95.916603, 15.0], [116.928596, 729.0], [123.423897, 13.0], [132.045593, 103.0], [158.895493, 19.0], [178.279007, 17.0], [178.293304, 22.0], [212.003006, 999.0], [220.882507, 18.0], [241.709503, 13.0], [280.978912, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 388.1127 Da; putative annotation: N/A; putative formula: C16H24N2O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:10487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323793", "EXTRACTSCAN": "2254", "SCANS": "2254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3459000000-f0cc67f743767b4ec579"}, "peaks": [[50.117199, 12.0], [56.298199, 15.0], [58.960098, 13.0], [59.0131, 51.0], [61.9963, 12.0], [63.5005, 12.0], [64.005501, 13.0], [67.536201, 13.0], [71.013298, 19.0], [79.448097, 15.0], [83.049797, 100.0], [85.065399, 38.0], [85.356903, 18.0], [85.938904, 14.0], [86.205101, 15.0], [91.912201, 16.0], [96.702499, 14.0], [98.066597, 16.0], [101.024399, 17.0], [103.800301, 18.0], [109.029404, 64.0], [116.234802, 16.0], [117.370697, 15.0], [121.029404, 176.0], [121.175797, 18.0], [122.107101, 17.0], [125.024399, 18.0], [136.263306, 19.0], [139.304398, 15.0], [147.045197, 48.0], [154.399399, 19.0], [169.014496, 46.0], [176.660904, 15.0], [179.071594, 46.0], [203.071106, 22.0], [205.086807, 523.0], [205.0961, 35.0], [206.090302, 70.0], [241.859497, 15.0], [287.748199, 18.0], [287.766388, 16.0], [325.1091, 41.0], [327.123596, 999.0], [328.126801, 175.0], [595.726685, 19.0], [643.847473, 23.0], [667.846313, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 380.132 Da; putative annotation: N/A; putative formula: C15H24O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:4722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323794", "EXTRACTSCAN": "2255", "SCANS": "2255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-757013033520f9e2cca3"}, "peaks": [[179.108597, 56.0], [245.155899, 62.0], [271.135498, 25.0], [277.218597, 34.0], [278.222107, 24.0], [279.233398, 28.0], [280.238403, 22.0], [289.145599, 44.0], [311.203003, 53.0], [313.218811, 101.0], [339.197906, 210.0], [357.208313, 999.0], [669.275085, 13.0], [737.328186, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 139.8837 Da; putative annotation: N/A; putative formula: HO-1P5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.934000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C6:scan:1701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323795", "EXTRACTSCAN": "2256", "SCANS": "2256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-2911000000-b950c14a895641b84bf4"}, "peaks": [[60.6231, 111.0], [79.957703, 138.0], [80.723602, 126.0], [96.961197, 187.0], [97.378304, 122.0], [105.036003, 187.0], [116.9086, 226.0], [122.038399, 223.0], [123.046799, 619.0], [150.032898, 170.0], [151.041306, 999.0], [157.298492, 124.0], [255.0448, 154.0], [258.202087, 132.0], [309.01059, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 110.006 Da; putative annotation: N/A; putative formula: C3H2N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_T6:scan:782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323796", "EXTRACTSCAN": "2257", "SCANS": "2257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi0-5920000000-8ee2e6cb2fda7bca765b"}, "peaks": [[52.482201, 95.0], [53.311798, 83.0], [57.246201, 88.0], [59.121399, 83.0], [60.222698, 72.0], [62.559299, 62.0], [73.089401, 93.0], [75.036598, 75.0], [79.957603, 543.0], [91.9729, 109.0], [96.961098, 130.0], [98.946098, 80.0], [105.036102, 139.0], [108.023003, 113.0], [109.816101, 92.0], [115.102303, 82.0], [115.260597, 80.0], [122.038597, 218.0], [122.370697, 89.0], [123.0467, 572.0], [133.965607, 85.0], [151.041306, 999.0], [211.546799, 82.0], [278.999786, 713.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 128.0816 Da; putative annotation: N/A; putative formula: C3H8N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_1c:scan:2959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323797", "EXTRACTSCAN": "2258", "SCANS": "2258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0940000000-0df46ca2429009dd83f7"}, "peaks": [[59.0126, 11.0], [71.012497, 10.0], [78.957703, 37.0], [83.048897, 14.0], [96.958702, 23.0], [96.968102, 11.0], [97.064499, 15.0], [107.048897, 70.0], [111.080002, 20.0], [115.074997, 21.0], [121.028099, 333.0], [122.031403, 17.0], [125.095802, 66.0], [127.111397, 442.0], [128.114594, 21.0], [129.127197, 24.0], [134.035904, 999.0], [135.038803, 53.0], [135.044403, 28.0], [147.007294, 90.0], [165.017899, 24.0], [173.117096, 11.0], [187.095795, 24.0], [205.158096, 48.0], [216.934097, 10.0], [233.153305, 103.0], [234.156906, 12.0], [273.151611, 41.0], [277.143097, 703.0], [278.146515, 84.0], [297.241913, 10.0], [318.887604, 19.0], [386.815002, 15.0], [404.316498, 10.0], [405.299408, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 390.1523 Da; putative annotation: N/A; putative formula: C15H22N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323798", "EXTRACTSCAN": "2259", "SCANS": "2259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074j-9711000000-0d778df02832cd58f76a"}, "peaks": [[55.008301, 52.0], [59.011501, 79.0], [59.013901, 855.0], [64.488503, 55.0], [70.122398, 55.0], [71.013901, 573.0], [73.029503, 678.0], [74.545097, 57.0], [78.959, 203.0], [85.0299, 75.0], [87.384399, 79.0], [89.024399, 395.0], [91.459396, 169.0], [96.969597, 95.0], [101.018402, 77.0], [101.0242, 332.0], [101.551598, 70.0], [113.024498, 168.0], [119.034897, 119.0], [123.492203, 73.0], [125.024696, 83.0], [126.792, 62.0], [133.051102, 115.0], [139.076904, 199.0], [141.708893, 69.0], [151.061493, 209.0], [165.869202, 72.0], [167.071304, 93.0], [179.056305, 92.0], [199.098099, 999.0], [240.880096, 74.0], [241.107803, 131.0], [295.103607, 98.0], [298.819611, 87.0], [313.114014, 664.0], [404.282501, 81.0], [423.755402, 89.0], [508.097504, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T4_neg_2:scan:1459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323799", "EXTRACTSCAN": "2260", "SCANS": "2260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0940000000-fd72dcfbd33eea8aae2b"}, "peaks": [[65.997498, 10.0], [131.037201, 13.0], [132.044601, 12.0], [162.055695, 15.0], [190.050598, 999.0], [202.014404, 68.0], [234.040894, 440.0], [234.083099, 10.0], [234.158798, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 526.175 Da; putative annotation: N/A; putative formula: C31H30N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.40.HWS3_neg:scan:3060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323800", "EXTRACTSCAN": "2261", "SCANS": "2261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0609000000-9547b2b3606dd50ec6ee"}, "peaks": [[93.033997, 13.0], [119.050003, 11.0], [137.023605, 17.0], [155.0345, 21.0], [163.039993, 114.0], [164.043503, 14.0], [173.045502, 596.0], [174.048492, 41.0], [337.092712, 999.0], [338.095886, 155.0], [339.097412, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 38.6111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000785:scan:2972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323801", "EXTRACTSCAN": "2262", "SCANS": "2262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1119000000-c712d498d686146cbc39"}, "peaks": [[59.012402, 91.0], [71.012299, 25.0], [89.022797, 85.0], [101.022903, 27.0], [113.0233, 25.0], [119.033401, 43.0], [123.043701, 31.0], [143.033997, 21.0], [161.0448, 29.0], [179.055603, 171.0], [180.058502, 16.0], [199.0177, 32.0], [217.029297, 210.0], [218.031998, 14.0], [255.231796, 17.0], [283.262695, 13.0], [303.232086, 15.0], [341.108185, 999.0], [341.125885, 14.0], [342.111389, 149.0], [343.112793, 89.0], [344.115509, 11.0], [379.080994, 453.0], [380.087799, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 256.8011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323802", "EXTRACTSCAN": "2263", "SCANS": "2263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5729010000-d00b6c429e73e1cb7304"}, "peaks": [[54.300999, 13.0], [56.155499, 12.0], [59.012402, 169.0], [59.677399, 13.0], [66.172501, 109.0], [66.175301, 16.0], [67.060097, 12.0], [71.012398, 82.0], [89.022903, 256.0], [91.502701, 14.0], [91.805603, 13.0], [97.714897, 18.0], [101.023003, 135.0], [110.843201, 12.0], [112.739502, 13.0], [113.0233, 59.0], [119.0336, 99.0], [120.988098, 14.0], [131.033493, 14.0], [138.573593, 13.0], [143.033997, 60.0], [158.710403, 13.0], [161.0448, 86.0], [179.055603, 352.0], [193.312698, 14.0], [195.675797, 13.0], [210.289795, 14.0], [236.104599, 15.0], [255.233795, 28.0], [281.247894, 72.0], [283.265198, 27.0], [293.179413, 18.0], [297.280914, 33.0], [298.282501, 78.0], [341.108093, 999.0], [342.111298, 62.0], [373.593414, 17.0], [396.641693, 13.0], [523.356812, 57.0], [537.508911, 141.0], [548.423279, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 263.0117 Da; putative annotation: N/A; putative formula: C9H5N5O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323803", "EXTRACTSCAN": "2264", "SCANS": "2264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fka-2920000000-450cb830920aba760274"}, "peaks": [[52.185001, 12.0], [52.874901, 13.0], [59.660301, 13.0], [61.988201, 22.0], [64.361198, 13.0], [79.957603, 362.0], [80.965401, 29.0], [81.034798, 28.0], [91.990196, 23.0], [93.035103, 56.0], [93.286102, 13.0], [95.014099, 23.0], [95.050903, 22.0], [96.960899, 166.0], [97.030098, 14.0], [105.035599, 22.0], [108.022598, 55.0], [109.030602, 24.0], [121.030998, 19.0], [122.038498, 314.0], [123.046303, 845.0], [124.017197, 14.0], [124.0495, 69.0], [125.025398, 100.0], [136.252594, 14.0], [137.024994, 29.0], [151.041, 999.0], [152.044403, 67.0], [154.028107, 31.0], [163.579407, 15.0], [169.051895, 63.0], [185.944107, 14.0], [204.982101, 68.0], [248.981796, 22.0], [249.007599, 652.0], [250.010696, 34.0], [374.252106, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 248.1042 Da; putative annotation: N/A; putative formula: C8H17N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097141_n:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323804", "EXTRACTSCAN": "2265", "SCANS": "2265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9840000000-63ddf160f4a84527d2fd"}, "peaks": [[57.0331, 79.0], [59.012402, 814.0], [68.002701, 66.0], [71.012398, 521.0], [71.048599, 67.0], [73.028, 79.0], [83.048599, 195.0], [85.028099, 189.0], [87.007004, 80.0], [87.043602, 175.0], [89.023003, 598.0], [95.048698, 80.0], [97.028099, 160.0], [97.064499, 83.0], [99.007401, 88.0], [99.043701, 260.0], [99.0802, 123.0], [101.023201, 187.0], [101.059799, 91.0], [109.064003, 91.0], [111.043701, 87.0], [113.023003, 143.0], [113.059196, 111.0], [115.038696, 216.0], [123.043999, 131.0], [125.023201, 189.0], [125.059402, 210.0], [126.904198, 77.0], [127.0383, 93.0], [127.074997, 85.0], [131.033401, 89.0], [133.064301, 169.0], [135.080307, 70.0], [145.086105, 725.0], [165.091095, 126.0], [169.085495, 73.0], [189.091202, 88.0], [193.083694, 344.0], [203.143295, 124.0], [215.034302, 72.0], [217.107697, 67.0], [219.100403, 70.0], [221.117004, 134.0], [223.093994, 88.0], [247.095306, 999.0], [259.119995, 183.0], [281.103912, 137.0], [359.207611, 97.0], [383.210114, 78.0], [427.234985, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 164.0058 Da; putative annotation: N/A; putative formula: C5H9O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:4653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323805", "EXTRACTSCAN": "2266", "SCANS": "2266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9505000000-b89796fc75c0eb7f8286"}, "peaks": [[50.474899, 14.0], [52.2994, 14.0], [57.1861, 13.0], [57.599499, 16.0], [58.005402, 47.0], [59.013199, 346.0], [59.0317, 12.0], [65.282097, 19.0], [69.592499, 15.0], [71.013298, 530.0], [72.992599, 81.0], [73.560997, 19.0], [81.708397, 15.0], [85.029099, 94.0], [87.008598, 28.0], [88.335701, 16.0], [89.0242, 551.0], [95.013802, 38.0], [101.0243, 243.0], [113.024399, 172.0], [119.034897, 143.0], [141.016907, 36.0], [143.034805, 27.0], [153.017303, 33.0], [161.045105, 45.0], [163.039795, 135.0], [179.056305, 213.0], [183.027802, 28.0], [266.209412, 18.0], [341.108704, 999.0], [363.091003, 81.0], [423.112793, 60.0], [445.093201, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 236.0834 Da; putative annotation: N/A; putative formula: C8H16N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323806", "EXTRACTSCAN": "2267", "SCANS": "2267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-94872cd6d562b05f9558"}, "peaks": [[121.032501, 11.0], [123.009003, 44.0], [138.029907, 95.0], [153.056595, 94.0], [166.996597, 39.0], [182.020096, 319.0], [183.024902, 14.0], [196.034805, 19.0], [197.043793, 999.0], [198.045807, 87.0], [199.046707, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 211.026 Da; putative annotation: N/A; putative formula: C6H6N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_I_MSMS:scan:2552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323807", "EXTRACTSCAN": "2268", "SCANS": "2268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000m-0903000000-7ed919167282fdfd33ab"}, "peaks": [[107.424896, 11.0], [114.056503, 45.0], [131.046707, 23.0], [144.046097, 752.0], [159.033295, 12.0], [188.036194, 999.0], [210.018295, 18.0], [311.081085, 24.0], [355.07251, 40.0], [381.178986, 16.0], [399.061615, 537.0], [399.154205, 14.0], [399.190491, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307265 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 506.1259 Da; putative annotation: N/A; putative formula: C24H28O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "894.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323808", "EXTRACTSCAN": "2269", "SCANS": "2269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2009000000-04ef3317019a3889c96d"}, "peaks": [[74.990303, 20.0], [74.990898, 28.0], [74.9916, 22.0], [95.950897, 19.0], [95.951797, 30.0], [95.952698, 27.0], [96.956398, 19.0], [96.957298, 53.0], [96.958199, 140.0], [96.959099, 236.0], [96.959999, 299.0], [96.960899, 227.0], [96.9618, 130.0], [96.9627, 37.0], [135.969696, 18.0], [135.971207, 20.0], [146.0242, 28.0], [146.025894, 53.0], [146.027496, 78.0], [146.029205, 70.0], [146.030899, 42.0], [195.032593, 24.0], [195.035202, 18.0], [240.999695, 22.0], [241.003296, 21.0], [259.006104, 20.0], [259.010101, 33.0], [259.014008, 35.0], [259.018005, 23.0], [388.00061, 20.0], [388.007812, 40.0], [388.015106, 130.0], [388.022308, 405.0], [388.029602, 726.0], [388.036804, 999.0], [388.044098, 834.0], [388.0513, 499.0], [388.058594, 187.0], [388.065796, 47.0], [389.024506, 54.0], [389.031799, 98.0], [389.039093, 137.0], [389.046295, 116.0], [389.053589, 70.0], [389.060913, 27.0], [390.023712, 38.0], [390.030914, 62.0], [390.0383, 75.0], [390.045593, 55.0], [390.052887, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 135.9743 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323809", "EXTRACTSCAN": "2270", "SCANS": "2270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0591060000-ba52308a94e47da47ad5"}, "peaks": [[68.878403, 111.0], [68.878998, 126.0], [68.879501, 84.0], [135.967102, 99.0], [135.968597, 199.0], [135.970093, 306.0], [135.971603, 309.0], [135.973099, 198.0], [135.974594, 92.0], [152.991394, 225.0], [152.993195, 431.0], [152.994995, 640.0], [152.996796, 596.0], [152.998596, 367.0], [153.000397, 156.0], [241.003799, 175.0], [241.007401, 331.0], [241.010895, 479.0], [241.014496, 427.0], [241.018005, 260.0], [241.021606, 105.0], [279.219788, 170.0], [279.224213, 471.0], [279.228607, 795.0], [279.233093, 999.0], [279.237488, 757.0], [279.241913, 435.0], [279.246307, 136.0], [280.230988, 90.0], [280.235413, 120.0], [280.239899, 96.0], [315.039703, 200.0], [315.045013, 327.0], [315.050293, 366.0], [315.055603, 252.0], [315.060913, 130.0], [415.215088, 90.0], [415.223114, 133.0], [415.23111, 117.0], [595.249573, 198.0], [595.263306, 512.0], [595.2771, 852.0], [595.290894, 992.0], [595.304626, 703.0], [595.31842, 383.0], [595.332214, 120.0], [596.27179, 118.0], [596.285583, 185.0], [596.299377, 185.0], [596.313171, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU022052 Labetalol|2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:6152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323810", "EXTRACTSCAN": "2271", "SCANS": "2271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-4529000000-08cdb4b081fc1a67446e"}, "peaks": [[58.768902, 68.0], [70.517197, 69.0], [88.7743, 68.0], [99.925903, 382.0], [116.928703, 92.0], [130.993607, 74.0], [132.046204, 94.0], [158.940094, 100.0], [176.059601, 358.0], [237.511795, 63.0], [266.156189, 121.0], [291.1521, 227.0], [309.161499, 999.0], [327.171509, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aloe emodin (delta mass: 292.0345 Da; putative annotation: N/A; putative formula: C13H4N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix507_neg_CE60:scan:4503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323811", "EXTRACTSCAN": "2272", "SCANS": "2272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0090000000-e5ac306e9ce2b9dd5e77"}, "peaks": [[52.333698, 18.0], [53.601799, 20.0], [57.879398, 17.0], [64.329201, 17.0], [64.958504, 20.0], [64.990898, 19.0], [65.029999, 18.0], [80.212601, 17.0], [82.029701, 24.0], [123.994797, 21.0], [139.050003, 18.0], [147.430603, 20.0], [161.024506, 24.0], [183.044998, 133.0], [197.061493, 25.0], [211.039795, 46.0], [213.056, 32.0], [223.039902, 54.0], [226.0271, 30.0], [239.035004, 259.0], [240.042801, 999.0], [241.050797, 79.0], [257.045288, 30.0], [268.037292, 114.0], [269.045685, 628.0], [334.817993, 23.0], [381.13739, 21.0], [409.053894, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU092752 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 369.0543 Da; putative annotation: N/A; putative formula: C17H7N9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE45:scan:4066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323812", "EXTRACTSCAN": "2273", "SCANS": "2273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-5920000000-7b62fbfe1c3f26ab4723"}, "peaks": [[72.189796, 38.0], [72.308403, 38.0], [75.771797, 34.0], [77.387398, 48.0], [77.783302, 31.0], [78.485001, 32.0], [83.050102, 91.0], [85.522202, 31.0], [92.050499, 521.0], [102.713898, 34.0], [109.029404, 999.0], [109.954697, 32.0], [110.364899, 39.0], [114.241501, 41.0], [115.437202, 35.0], [132.355392, 38.0], [155.056702, 37.0], [156.081696, 41.0], [158.061295, 52.0], [202.087494, 241.0], [212.965607, 37.0], [261.244995, 38.0], [276.405914, 43.0], [334.278809, 44.0], [336.990295, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 198.0292 Da; putative annotation: N/A; putative formula: C8H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:65", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323813", "EXTRACTSCAN": "2274", "SCANS": "2274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9812010000-5eb91a8185c63371554e"}, "peaks": [[59.012501, 923.0], [70.071701, 165.0], [71.012497, 657.0], [73.028, 307.0], [83.012497, 124.0], [85.028099, 140.0], [87.081497, 53.0], [88.017502, 60.0], [89.023003, 291.0], [95.012604, 72.0], [96.738197, 48.0], [96.778, 57.0], [97.028, 183.0], [101.023003, 605.0], [113.023003, 326.0], [119.033302, 144.0], [120.667, 54.0], [143.0336, 118.0], [161.044296, 999.0], [165.758896, 49.0], [179.054794, 521.0], [221.065994, 277.0], [263.077087, 113.0], [281.087402, 96.0], [341.108307, 234.0], [383.118103, 658.0], [425.128387, 191.0], [503.162292, 174.0], [532.027405, 55.0], [539.137573, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 504.1686 Da; putative annotation: N/A; putative formula: C31H24N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1026:scan:5502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323814", "EXTRACTSCAN": "2275", "SCANS": "2275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1900000000-ba8aee500e427f99da53"}, "peaks": [[59.013199, 26.0], [70.029404, 70.0], [71.013397, 60.0], [71.024696, 31.0], [72.008698, 45.0], [85.028999, 14.0], [85.065804, 32.0], [86.024597, 14.0], [87.008499, 14.0], [89.0242, 56.0], [95.024902, 95.0], [101.024498, 33.0], [111.019798, 35.0], [113.024101, 18.0], [113.035599, 421.0], [114.0196, 431.0], [129.055801, 40.0], [130.059402, 11.0], [131.046204, 999.0], [131.071304, 79.0], [179.056305, 45.0], [221.066605, 21.0], [503.161896, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 96.021 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:5138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323815", "EXTRACTSCAN": "2276", "SCANS": "2276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-5360e9ad061570ab93fc"}, "peaks": [[55.017502, 11.0], [57.033298, 38.0], [59.009701, 11.0], [59.012501, 202.0], [67.017601, 18.0], [68.996803, 12.0], [71.012497, 141.0], [72.991699, 35.0], [73.028, 19.0], [75.0075, 95.0], [85.023003, 13.0], [85.028198, 266.0], [87.007301, 90.0], [89.023102, 48.0], [95.012497, 68.0], [97.028099, 49.0], [99.0075, 107.0], [103.002403, 19.0], [113.023102, 204.0], [115.002296, 33.0], [117.018097, 41.0], [129.017899, 25.0], [161.059998, 197.0], [174.031204, 34.0], [175.024002, 24.0], [187.0392, 23.0], [188.046799, 18.0], [189.054993, 999.0], [189.089996, 13.0], [285.077087, 11.0], [285.1138, 26.0], [365.088715, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 37.9749 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:13200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323816", "EXTRACTSCAN": "2277", "SCANS": "2277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0119000000-330d572f6bfefe29cd2a"}, "peaks": [[139.115402, 11.0], [171.100906, 98.0], [185.121994, 25.0], [197.111603, 13.0], [199.136398, 35.0], [201.109604, 61.0], [201.123596, 17.0], [202.117599, 17.0], [229.141205, 14.0], [275.211395, 25.0], [293.211914, 42.0], [311.219788, 43.0], [329.233398, 999.0], [331.230713, 17.0], [331.246002, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 109.9978 Da; putative annotation: N/A; putative formula: CH-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:3831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323817", "EXTRACTSCAN": "2278", "SCANS": "2278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0509300000-b0f89603b3446959ad3c"}, "peaks": [[55.619598, 10.0], [69.892998, 11.0], [108.021797, 96.0], [109.029701, 46.0], [133.932602, 12.0], [152.011597, 263.0], [153.019501, 127.0], [165.019699, 12.0], [315.072296, 999.0], [425.070312, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00702 PI 38:5 (delta mass: 135.9748 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1019.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlNG-1_Neg_high:scan:4886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323818", "EXTRACTSCAN": "2279", "SCANS": "2279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0121000090-b8d29223ab8f0dc3e059"}, "peaks": [[152.994995, 35.0], [176.864899, 37.0], [176.866196, 39.0], [178.287506, 67.0], [178.288803, 121.0], [178.2901, 143.0], [178.291397, 101.0], [178.292694, 56.0], [241.006393, 56.0], [241.008408, 98.0], [241.010406, 126.0], [241.012405, 93.0], [241.014404, 50.0], [281.241913, 84.0], [281.244507, 146.0], [281.247009, 182.0], [281.249512, 134.0], [281.252106, 74.0], [303.225098, 74.0], [303.227997, 138.0], [303.230804, 196.0], [303.233612, 173.0], [303.236511, 106.0], [303.239288, 46.0], [315.047607, 36.0], [366.060699, 38.0], [417.230804, 42.0], [417.235413, 73.0], [417.23999, 80.0], [417.244507, 50.0], [440.946289, 36.0], [493.827087, 38.0], [534.762573, 40.0], [534.769287, 36.0], [579.282288, 64.0], [579.289795, 88.0], [579.297302, 69.0], [613.924377, 37.0], [613.932495, 41.0], [638.411011, 35.0], [695.897888, 41.0], [695.907715, 35.0], [883.485718, 127.0], [883.499695, 411.0], [883.513794, 735.0], [883.527893, 999.0], [883.541992, 821.0], [883.556091, 491.0], [883.57019, 184.0], [883.58429, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 206.0423 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:1148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323819", "EXTRACTSCAN": "2280", "SCANS": "2280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0911000000-be6f6ab72463bee924c8"}, "peaks": [[96.959801, 12.0], [102.054802, 13.0], [112.035004, 10.0], [119.052498, 14.0], [120.045601, 67.0], [128.036301, 16.0], [134.068497, 26.0], [144.045898, 43.0], [152.042694, 54.0], [155.082397, 16.0], [160.035904, 48.0], [160.044006, 18.0], [161.5401, 39.0], [162.057404, 999.0], [163.076202, 16.0], [176.071899, 17.0], [215.065308, 18.0], [224.048996, 19.0], [238.0793, 15.0], [244.122299, 37.0], [251.969696, 15.0], [252.042496, 10.0], [262.098389, 38.0], [264.117615, 20.0], [270.087097, 21.0], [280.158905, 16.0], [280.201385, 16.0], [322.134003, 40.0], [324.104492, 62.0], [324.139587, 17.0], [332.142914, 11.0], [350.101196, 18.0], [368.094604, 24.0], [368.169708, 30.0], [368.187897, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trehalose CollisionEnergy:102040 (delta mass: 45.8019 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.911000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2go_neg:scan:11040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323820", "EXTRACTSCAN": "2281", "SCANS": "2281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-5903000000-682c550d80fa8b5fcb2c"}, "peaks": [[58.004501, 12.0], [59.012299, 138.0], [71.012299, 390.0], [72.9916, 27.0], [73.027901, 12.0], [83.012299, 11.0], [85.028, 21.0], [87.007301, 56.0], [89.022903, 966.0], [95.012398, 12.0], [101.023003, 564.0], [113.023003, 296.0], [119.033401, 531.0], [125.022797, 17.0], [131.033295, 84.0], [143.033096, 179.0], [149.043594, 63.0], [161.043503, 193.0], [179.053802, 713.0], [341.104401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 89.0473 Da; putative annotation: N/A; putative formula: C3H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-3-E129_IR02_32:scan:4524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323821", "EXTRACTSCAN": "2282", "SCANS": "2282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06du-9602000000-8a791554fe24fa5a5669"}, "peaks": [[55.946602, 28.0], [58.522598, 28.0], [59.012199, 656.0], [66.740501, 30.0], [71.012299, 585.0], [72.007401, 218.0], [72.990898, 31.0], [74.0233, 86.0], [74.104797, 31.0], [74.472603, 32.0], [74.819702, 33.0], [78.452003, 33.0], [78.790703, 43.0], [81.677803, 33.0], [85.028297, 46.0], [87.007202, 74.0], [88.038803, 182.0], [89.022903, 543.0], [99.1147, 32.0], [101.022797, 391.0], [113.022797, 204.0], [118.0494, 999.0], [119.033501, 70.0], [131.0336, 47.0], [143.033096, 51.0], [146.341095, 35.0], [153.476105, 34.0], [159.7276, 35.0], [178.242996, 34.0], [179.054092, 38.0], [210.713501, 38.0], [278.926086, 37.0], [341.1091, 717.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 139.0636 Da; putative annotation: N/A; putative formula: C7H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323822", "EXTRACTSCAN": "2283", "SCANS": "2283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0921000000-836093bb52e182cfce7b"}, "peaks": [[73.028503, 23.0], [79.9562, 13.0], [80.964104, 26.0], [111.007202, 10.0], [122.060501, 14.0], [123.031197, 15.0], [125.060204, 16.0], [135.080795, 11.0], [138.055298, 999.0], [138.065399, 19.0], [140.034805, 23.0], [140.071106, 110.0], [150.055603, 119.0], [163.075607, 12.0], [166.049805, 12.0], [168.065796, 103.0], [175.112198, 15.0], [201.127304, 11.0], [225.749207, 21.0], [243.114304, 61.0], [263.093597, 15.0], [263.134399, 28.0], [275.100311, 14.0], [278.091614, 51.0], [279.134491, 13.0], [289.119995, 193.0], [307.084412, 42.0], [307.127289, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of biotin (delta mass: 113.0853 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:3492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323823", "EXTRACTSCAN": "2284", "SCANS": "2284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-191cead165cc7bbace0a"}, "peaks": [[74.007401, 11.0], [100.077202, 41.0], [122.098297, 15.0], [156.085495, 16.0], [165.104797, 15.0], [166.087906, 81.0], [199.091095, 21.0], [200.076004, 148.0], [209.094193, 24.0], [243.081894, 999.0], [287.075409, 15.0], [310.997589, 14.0], [356.163788, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Thr (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:1069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323824", "EXTRACTSCAN": "2285", "SCANS": "2285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-2940000000-566d835ed72c81d87689"}, "peaks": [[58.0284, 19.0], [64.969002, 30.0], [72.007698, 34.0], [74.023499, 100.0], [78.957802, 58.0], [79.956001, 12.0], [88.039101, 70.0], [91.799202, 14.0], [96.9589, 84.0], [96.9683, 26.0], [98.972397, 11.0], [116.070702, 27.0], [127.0504, 10.0], [127.086403, 24.0], [129.102203, 184.0], [134.026596, 12.0], [138.927902, 11.0], [141.065704, 11.0], [147.0439, 14.0], [155.081604, 74.0], [155.118195, 24.0], [164.071106, 23.0], [169.8983, 11.0], [170.892593, 54.0], [173.0923, 999.0], [176.934692, 26.0], [178.017395, 36.0], [187.108704, 29.0], [217.085205, 11.0], [217.118896, 638.0], [228.8508, 14.0], [235.074799, 12.0], [278.8703, 14.0], [297.076813, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 142.099 Da; putative annotation: N/A; putative formula: C8H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323825", "EXTRACTSCAN": "2286", "SCANS": "2286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9500000000-9cfadb82b8b2fd677209"}, "peaks": [[58.004601, 48.0], [58.0228, 13.0], [59.012501, 971.0], [59.015598, 19.0], [60.386398, 11.0], [65.332298, 11.0], [69.518501, 12.0], [71.012398, 563.0], [72.9916, 47.0], [73.028297, 13.0], [75.0065, 11.0], [83.012398, 20.0], [85.028, 104.0], [87.007202, 27.0], [89.023003, 999.0], [89.027496, 11.0], [89.658096, 12.0], [91.798401, 38.0], [93.032799, 14.0], [95.012299, 48.0], [101.023003, 355.0], [110.924797, 13.0], [112.977303, 15.0], [113.023102, 261.0], [116.049103, 77.0], [119.0336, 348.0], [119.049004, 36.0], [125.615501, 12.0], [131.0336, 25.0], [135.044006, 15.0], [141.090805, 522.0], [143.034103, 12.0], [169.075806, 64.0], [189.055298, 19.0], [230.043198, 13.0], [234.092407, 15.0], [277.134186, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Caffeoylquinic acid (delta mass: 608.1153 Da; putative annotation: N/A; putative formula: C34H26O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "961.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323826", "EXTRACTSCAN": "2287", "SCANS": "2287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0901000000-39aecf2ce42dd55fb7ff"}, "peaks": [[93.033096, 48.0], [111.0438, 18.0], [135.0439, 227.0], [137.023102, 36.0], [155.033798, 52.0], [161.023407, 42.0], [173.044403, 999.0], [174.048004, 21.0], [179.033905, 718.0], [180.037399, 22.0], [191.055099, 310.0], [203.033997, 25.0], [255.065201, 12.0], [353.087402, 406.0], [354.090515, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trilostane (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:4394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323827", "EXTRACTSCAN": "2288", "SCANS": "2288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-5039000000-9dce41eb98a9d2aab8a4"}, "peaks": [[65.0028, 62.0], [66.933403, 10.0], [68.244904, 11.0], [92.014099, 586.0], [95.331596, 12.0], [116.928497, 26.0], [117.928596, 20.0], [137.243103, 10.0], [211.270203, 11.0], [233.154694, 28.0], [235.170303, 143.0], [266.155304, 28.0], [267.160187, 12.0], [280.17041, 66.0], [282.186188, 121.0], [292.103485, 11.0], [294.149689, 16.0], [300.196198, 25.0], [307.355713, 10.0], [310.181213, 53.0], [328.191711, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylsulfinyl-n-butyl glucosinolate (delta mass: 459.0299 Da; putative annotation: N/A; putative formula: C18H21NO5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-4-454-4-S_IR02_rerun_195:scan:4418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323828", "EXTRACTSCAN": "2289", "SCANS": "2289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-5000900010-e4800c8bdca6f9741fbf"}, "peaks": [[74.989502, 68.0], [79.955803, 34.0], [95.950798, 166.0], [96.958702, 330.0], [178.016998, 94.0], [195.032501, 10.0], [259.01239, 15.0], [372.043396, 66.0], [421.017792, 12.0], [436.041412, 999.0], [895.073914, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 79.9706 Da; putative annotation: N/A; putative formula: C4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:5160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323829", "EXTRACTSCAN": "2290", "SCANS": "2290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-5b6f1e6f875bde32d90d"}, "peaks": [[62.962601, 21.0], [62.9631, 40.0], [62.9636, 60.0], [62.964001, 58.0], [62.9645, 35.0], [62.965, 14.0], [78.955002, 24.0], [78.955704, 48.0], [78.956398, 90.0], [78.957001, 208.0], [78.957703, 494.0], [78.958397, 816.0], [78.959, 999.0], [78.959702, 732.0], [78.960403, 402.0], [78.960999, 94.0], [96.967697, 12.0], [96.968597, 27.0], [96.969498, 29.0], [96.970398, 18.0], [107.035599, 12.0], [134.044403, 33.0], [134.045898, 55.0], [134.047302, 70.0], [134.048798, 54.0], [134.050293, 30.0], [158.919205, 14.0], [158.921097, 51.0], [158.923004, 97.0], [158.924896, 142.0], [158.926804, 127.0], [158.928604, 78.0], [158.930603, 32.0], [174.977097, 20.0], [174.979294, 30.0], [174.981506, 27.0], [174.983704, 16.0], [272.949402, 16.0], [272.953613, 28.0], [272.957886, 36.0], [272.962189, 28.0], [272.966492, 16.0], [407.991211, 16.0], [407.999115, 32.0], [408.006897, 49.0], [408.014709, 46.0], [408.022491, 29.0], [408.030304, 13.0], [740.38208, 13.0], [740.401184, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 256.0736 Da; putative annotation: N/A; putative formula: C15H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097056_n:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323830", "EXTRACTSCAN": "2291", "SCANS": "2291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9706000000-ce081e48c05775fe4302"}, "peaks": [[54.051399, 150.0], [55.3162, 131.0], [58.000599, 156.0], [59.012402, 999.0], [63.277901, 165.0], [65.640297, 151.0], [71.012299, 526.0], [75.007401, 191.0], [89.023003, 855.0], [91.801399, 192.0], [92.431503, 164.0], [101.0233, 370.0], [107.537697, 179.0], [119.033997, 244.0], [137.022797, 325.0], [138.745407, 165.0], [149.023193, 190.0], [167.034103, 445.0], [181.049896, 986.0], [240.863907, 184.0], [252.3461, 190.0], [341.102112, 320.0], [359.113892, 842.0], [363.478485, 208.0], [371.112, 874.0], [399.145508, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 462.3718 Da; putative annotation: N/A; putative formula: C30H54O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098479_n:scan:2272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323831", "EXTRACTSCAN": "2292", "SCANS": "2292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-9511200000-84a5434b7cb6be7cd484"}, "peaks": [[51.457802, 85.0], [59.012501, 874.0], [60.561901, 94.0], [68.830101, 102.0], [71.012398, 670.0], [79.466904, 100.0], [89.023003, 999.0], [94.588501, 104.0], [95.037697, 107.0], [101.023102, 455.0], [112.983902, 153.0], [113.023003, 279.0], [119.033997, 540.0], [129.945099, 111.0], [171.101196, 129.0], [179.055496, 181.0], [187.095398, 150.0], [247.320099, 119.0], [284.668213, 133.0], [290.395691, 120.0], [315.255493, 127.0], [317.286285, 218.0], [323.635101, 143.0], [408.183594, 128.0], [417.373688, 192.0], [449.250305, 135.0], [461.36319, 297.0], [641.429077, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 287.0856 Da; putative annotation: N/A; putative formula: C11H18N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "602.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70RM_BESC-847-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run883:scan:3762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323832", "EXTRACTSCAN": "2293", "SCANS": "2293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0409002000-8e73b3c2b170be32808e"}, "peaks": [[108.021599, 81.0], [109.029198, 32.0], [152.011398, 216.0], [153.019394, 123.0], [165.019501, 15.0], [315.072296, 999.0], [602.158081, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 210.1251 Da; putative annotation: trans-Traumatic acid; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:10809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323833", "EXTRACTSCAN": "2294", "SCANS": "2294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00o0-3940000000-beb69026422cc58d7ef9"}, "peaks": [[59.011799, 17.0], [59.013199, 247.0], [71.013199, 196.0], [73.0289, 24.0], [85.029198, 28.0], [87.008301, 26.0], [89.0214, 24.0], [89.024002, 391.0], [91.913101, 22.0], [95.013603, 13.0], [101.0242, 230.0], [107.472099, 14.0], [111.684303, 13.0], [112.985298, 13.0], [113.0243, 112.0], [119.034897, 124.0], [125.024399, 46.0], [131.035095, 23.0], [137.024307, 38.0], [143.035004, 38.0], [155.3909, 13.0], [161.045395, 30.0], [165.128296, 475.0], [166.131699, 61.0], [169.014404, 41.0], [179.056107, 34.0], [183.130096, 22.0], [183.132797, 13.0], [183.138794, 999.0], [184.142197, 129.0], [192.112595, 13.0], [195.300507, 13.0], [209.117493, 23.0], [219.139297, 29.0], [227.128693, 832.0], [228.132004, 130.0], [236.528503, 13.0], [237.149094, 89.0], [238.153107, 27.0], [260.28009, 13.0], [263.12851, 23.0], [269.138702, 15.0], [281.139496, 29.0], [303.584686, 14.0], [371.807892, 16.0], [407.290985, 13.0], [472.090698, 14.0], [503.506805, 15.0], [525.980896, 13.0], [551.233276, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 210.1252 Da; putative annotation: Traumatic Acid - 40.0 eV; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:10559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323834", "EXTRACTSCAN": "2295", "SCANS": "2295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-3910000000-1939a93f1226a68248b9"}, "peaks": [[59.013199, 303.0], [71.013298, 301.0], [73.028801, 76.0], [82.487503, 24.0], [83.0131, 26.0], [84.242104, 26.0], [85.028999, 58.0], [87.008301, 31.0], [89.024101, 408.0], [90.027298, 24.0], [90.415398, 26.0], [91.912598, 54.0], [91.9151, 28.0], [93.034203, 89.0], [101.0242, 335.0], [105.166298, 28.0], [112.985703, 33.0], [113.024399, 181.0], [115.947304, 26.0], [119.035004, 172.0], [119.7304, 23.0], [123.044998, 25.0], [125.024399, 30.0], [131.034897, 51.0], [137.018906, 35.0], [137.024307, 999.0], [138.027405, 71.0], [143.034805, 30.0], [153.019104, 26.0], [161.045395, 66.0], [165.128296, 384.0], [166.131805, 35.0], [169.014297, 85.0], [179.055298, 30.0], [183.138901, 822.0], [183.147003, 48.0], [184.142197, 147.0], [209.118698, 42.0], [219.139099, 28.0], [227.128906, 502.0], [228.132599, 84.0], [231.486496, 25.0], [237.149094, 62.0], [273.979004, 23.0], [282.866699, 26.0], [316.6651, 27.0], [332.816803, 26.0], [363.139008, 28.0], [420.852112, 26.0], [496.254211, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 338.0638 Da; putative annotation: Massbank:PR309202 Coumaroyl + C6H9O8 (isomer of 843, 845, 846); putative formula: C15H14O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SIR24b:scan:3063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323835", "EXTRACTSCAN": "2296", "SCANS": "2296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3390000000-5f7d0372249972dacfdd"}, "peaks": [[57.032902, 19.0], [59.012199, 11.0], [71.0121, 11.0], [85.027802, 342.0], [129.017899, 41.0], [133.012695, 16.0], [147.028305, 36.0], [179.033401, 11.0], [191.0186, 258.0], [209.029404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 192.0633 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-3-E036_IR002__236:scan:4569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323836", "EXTRACTSCAN": "2297", "SCANS": "2297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7900000000-c231d18533faf52755e4"}, "peaks": [[51.655399, 14.0], [54.5056, 11.0], [58.555599, 11.0], [59.012199, 375.0], [71.012199, 397.0], [73.027802, 56.0], [79.861198, 12.0], [85.027901, 107.0], [89.022797, 359.0], [101.022903, 219.0], [113.022903, 77.0], [117.3881, 12.0], [119.938599, 15.0], [131.033905, 111.0], [149.033295, 16.0], [149.0439, 124.0], [166.052994, 90.0], [166.524094, 13.0], [191.055298, 999.0], [252.885696, 16.0], [274.320007, 13.0], [356.345001, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PyroGlu-Val (delta mass: 228.1116 Da; putative annotation: Val-Glu; putative formula: C10H16N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:44_0_M_Control_D8_Neg:scan:2594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323837", "EXTRACTSCAN": "2298", "SCANS": "2298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0490000000-dd2a46b0727be9c2acc5"}, "peaks": [[82.028397, 56.0], [112.039001, 20.0], [116.070396, 24.0], [127.086502, 57.0], [183.113098, 414.0], [227.103394, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 238.1206 Da; putative annotation: N/A; putative formula: C13H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323838", "EXTRACTSCAN": "2299", "SCANS": "2299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3930000000-77036b4adaf2ded9b5fa"}, "peaks": [[59.013699, 53.0], [71.013702, 91.0], [72.992996, 119.0], [73.029404, 137.0], [75.008698, 20.0], [79.9571, 29.0], [80.964897, 38.0], [85.029503, 175.0], [87.008499, 21.0], [89.024399, 68.0], [95.013802, 56.0], [99.008698, 16.0], [101.0243, 28.0], [103.003601, 46.0], [113.024399, 999.0], [115.003502, 43.0], [129.019196, 29.0], [131.0345, 51.0], [133.014099, 174.0], [133.065704, 15.0], [157.014008, 47.0], [161.024597, 12.0], [173.096207, 12.0], [175.024597, 350.0], [193.0354, 72.0], [211.980896, 15.0], [212.002197, 555.0], [212.022995, 19.0], [236.984802, 16.0], [237.077499, 24.0], [237.113998, 24.0], [333.060211, 27.0], [413.147186, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 534.2834 Da; putative annotation: N/A; putative formula: C30H46O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323839", "EXTRACTSCAN": "2300", "SCANS": "2300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-8900401000-63e573734a6580fbeb6c"}, "peaks": [[59.0126, 566.0], [65.117996, 39.0], [71.012497, 554.0], [80.963402, 37.0], [85.028099, 51.0], [87.007401, 47.0], [89.0177, 70.0], [89.023003, 999.0], [101.023102, 367.0], [113.0233, 272.0], [119.033699, 374.0], [131.033707, 66.0], [135.799698, 34.0], [143.033905, 129.0], [161.044296, 197.0], [179.055206, 950.0], [246.274597, 38.0], [404.052185, 57.0], [405.058807, 58.0], [451.249512, 146.0], [469.259308, 309.0], [487.269501, 681.0], [600.662781, 39.0], [607.3125, 55.0], [617.265686, 42.0], [667.334412, 218.0], [713.173584, 101.0], [713.276184, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acteoside (delta mass: 624.2055 Da; putative annotation: N/A; putative formula: C29H36O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1247.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_BA8_01_3324:scan:207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323840", "EXTRACTSCAN": "2301", "SCANS": "2301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0800109000-abc4b01583c1cdc487fe"}, "peaks": [[89.025803, 16.0], [113.025299, 48.0], [115.025299, 12.0], [125.025703, 12.0], [133.032196, 46.0], [135.046097, 88.0], [161.025299, 861.0], [162.0271, 35.0], [179.036499, 69.0], [180.042694, 11.0], [251.064499, 23.0], [315.106689, 40.0], [461.167694, 141.0], [462.177185, 16.0], [623.200012, 999.0], [624.203796, 182.0], [624.267822, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 372.0696 Da; putative annotation: N/A; putative formula: C18H17N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl3:scan:3286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323841", "EXTRACTSCAN": "2302", "SCANS": "2302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3900000000-2c53a4128cd991811406"}, "peaks": [[60.179798, 26.0], [63.1581, 30.0], [63.1614, 31.0], [65.0821, 27.0], [67.258598, 32.0], [70.9832, 27.0], [72.831703, 34.0], [77.8508, 31.0], [85.028, 153.0], [87.007103, 223.0], [92.189598, 36.0], [93.059601, 29.0], [93.877502, 31.0], [96.958603, 35.0], [98.602501, 30.0], [111.007202, 896.0], [114.6185, 41.0], [119.3573, 33.0], [129.017807, 80.0], [173.007706, 51.0], [185.350998, 31.0], [191.018494, 999.0], [209.029297, 131.0], [225.147797, 32.0], [359.904999, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 368.2557 Da; putative annotation: N/A; putative formula: C21H36O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:11838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323842", "EXTRACTSCAN": "2303", "SCANS": "2303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-9414000000-ba0ccc79794a736d72c2"}, "peaks": [[57.492199, 93.0], [58.609699, 93.0], [59.0131, 452.0], [59.582699, 90.0], [61.987801, 147.0], [71.013199, 362.0], [73.028999, 93.0], [75.831802, 107.0], [80.865402, 116.0], [85.029099, 191.0], [89.024002, 888.0], [91.912102, 250.0], [91.914703, 144.0], [101.0243, 282.0], [110.541901, 101.0], [112.985603, 139.0], [113.0242, 174.0], [119.034897, 185.0], [126.610199, 101.0], [131.827698, 104.0], [161.045807, 215.0], [162.293198, 99.0], [201.113297, 227.0], [253.093002, 315.0], [279.075989, 116.0], [311.2229, 999.0], [312.226501, 300.0], [388.920105, 124.0], [409.408112, 124.0], [484.444397, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 344.1321 Da; putative annotation: N/A; putative formula: C12H24O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_Val_10L_TP4_1:scan:4394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323843", "EXTRACTSCAN": "2304", "SCANS": "2304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-816282ce5c4476b976dc"}, "peaks": [[59.013599, 19.0], [72.992996, 18.0], [75.008698, 227.0], [89.0242, 24.0], [117.019302, 19.0], [135.0298, 999.0], [135.058395, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 67.9983 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_12.74:scan:1627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323844", "EXTRACTSCAN": "2305", "SCANS": "2305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000000091-b1e5642a9df94602a34f"}, "peaks": [[241.011597, 30.0], [255.233002, 36.0], [281.248505, 44.0], [321.244293, 11.0], [391.225494, 20.0], [417.238586, 10.0], [553.281189, 27.0], [579.292786, 15.0], [835.533081, 999.0], [836.535706, 10.0], [903.556274, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3-Phenyllactic acid (delta mass: 211.1679 Da; putative annotation: N/A; putative formula: C11H21N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB1:scan:992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323845", "EXTRACTSCAN": "2306", "SCANS": "2306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0900000000-5807accd76c6a61cd03a"}, "peaks": [[72.993401, 25.0], [91.054497, 15.0], [103.0541, 112.0], [103.064102, 16.0], [119.049599, 98.0], [130.085693, 12.0], [147.045303, 999.0], [165.055695, 925.0], [226.088394, 24.0], [315.207611, 19.0], [376.223999, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 106.0529 Da; putative annotation: N/A; putative formula: C6H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323846", "EXTRACTSCAN": "2307", "SCANS": "2307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7910000000-929e6b4af8ffcccadbea"}, "peaks": [[59.012798, 746.0], [59.0163, 13.0], [71.012802, 45.0], [73.028503, 17.0], [85.028397, 43.0], [88.039299, 22.0], [89.023399, 209.0], [96.959, 23.0], [101.023399, 115.0], [113.023804, 24.0], [115.003502, 11.0], [131.033997, 71.0], [143.033798, 10.0], [153.066101, 15.0], [161.044998, 34.0], [163.060394, 999.0], [179.081802, 31.0], [180.066299, 11.0], [181.070999, 24.0], [197.093002, 42.0], [220.762894, 14.0], [223.082001, 78.0], [225.124695, 14.0], [269.080902, 29.0], [269.114502, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 286.1168 Da; putative annotation: N/A; putative formula: C12H18N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323847", "EXTRACTSCAN": "2308", "SCANS": "2308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-8900000000-d6ca1ff82a62461c2bb0"}, "peaks": [[59.012699, 474.0], [71.012703, 417.0], [72.762802, 82.0], [89.023399, 999.0], [89.941101, 100.0], [101.023598, 283.0], [113.023399, 216.0], [119.033897, 244.0], [123.055901, 116.0], [127.752502, 86.0], [128.034302, 330.0], [131.271301, 88.0], [133.841797, 87.0], [161.045395, 103.0], [176.427994, 100.0], [177.066696, 187.0], [179.055695, 211.0], [198.076706, 168.0], [213.088394, 108.0], [224.336105, 78.0], [329.496185, 83.0], [342.701996, 85.0], [414.011597, 92.0], [465.158112, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 400.1547 Da; putative annotation: N/A; putative formula: C24H16N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:8405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323848", "EXTRACTSCAN": "2309", "SCANS": "2309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0odr-6910100000-8af52389590ca2959da6"}, "peaks": [[57.1805, 187.0], [59.012901, 782.0], [71.012901, 795.0], [73.028198, 244.0], [89.023598, 880.0], [99.0075, 212.0], [101.023399, 999.0], [105.982002, 209.0], [113.023697, 476.0], [119.034302, 403.0], [125.023399, 237.0], [138.845901, 208.0], [143.033905, 374.0], [161.044907, 811.0], [163.747192, 238.0], [181.050293, 480.0], [183.807098, 207.0], [221.066696, 245.0], [245.066498, 547.0], [417.154388, 388.0], [466.737793, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 598.1649 Da; putative annotation: N/A; putative formula: C38H32OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323849", "EXTRACTSCAN": "2310", "SCANS": "2310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-a71859c6ba243e3dfe70"}, "peaks": [[57.033798, 13.0], [59.0131, 20.0], [64.969597, 15.0], [85.029099, 234.0], [95.013603, 77.0], [103.003601, 18.0], [113.024399, 999.0], [114.027802, 19.0], [141.001602, 56.0], [175.024704, 316.0], [198.059296, 64.0], [284.096191, 221.0], [285.099609, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 280.24 Da; putative annotation: N/A; putative formula: C18H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:6396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323850", "EXTRACTSCAN": "2311", "SCANS": "2311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-3920100000-fe5d4172c61f4f0325d9"}, "peaks": [[55.190701, 26.0], [55.813499, 27.0], [59.012798, 34.0], [63.215698, 30.0], [69.407303, 103.0], [69.4114, 92.0], [78.957703, 262.0], [81.033501, 36.0], [92.925697, 30.0], [95.049202, 54.0], [96.779602, 70.0], [96.9683, 39.0], [98.644302, 28.0], [105.033501, 39.0], [108.020302, 60.0], [115.919197, 55.0], [121.027802, 43.0], [122.035797, 172.0], [123.043701, 501.0], [133.028397, 70.0], [151.038696, 999.0], [152.994202, 116.0], [171.102707, 36.0], [247.060593, 37.0], [249.076904, 78.0], [250.839706, 26.0], [279.234894, 35.0], [289.79361, 32.0], [297.243103, 400.0], [411.268097, 33.0], [449.223907, 200.0], [449.281494, 58.0], [449.334808, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Aspartic acid - 40.0 eV (delta mass: 67.9898 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:7036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323851", "EXTRACTSCAN": "2312", "SCANS": "2312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9700000000-8bac4b72a698cc40c108"}, "peaks": [[70.029503, 17.0], [70.0298, 17.0], [71.012703, 34.0], [71.013, 111.0], [71.013199, 215.0], [71.013496, 322.0], [71.013802, 306.0], [71.014099, 192.0], [71.014397, 87.0], [71.014702, 20.0], [72.008499, 19.0], [72.008797, 23.0], [72.009102, 20.0], [82.682098, 13.0], [88.038399, 16.0], [88.038803, 36.0], [88.0392, 129.0], [88.039597, 409.0], [88.040001, 730.0], [88.040398, 999.0], [88.040802, 826.0], [88.0411, 493.0], [88.041496, 183.0], [88.041901, 46.0], [114.018303, 14.0], [114.018898, 26.0], [114.019501, 32.0], [114.020103, 27.0], [114.020699, 15.0], [115.001999, 38.0], [115.002602, 91.0], [115.003197, 150.0], [115.003799, 165.0], [115.004402, 112.0], [115.004997, 57.0], [115.0056, 15.0], [128.257294, 14.0], [132.027405, 41.0], [132.028198, 154.0], [132.0289, 426.0], [132.029602, 720.0], [132.030304, 897.0], [132.031006, 674.0], [132.031799, 387.0], [132.032501, 124.0], [132.033203, 32.0], [133.013397, 15.0], [133.014099, 19.0], [133.014801, 16.0], [196.096802, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 208.0047 Da; putative annotation: N/A; putative formula: C7H12OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323852", "EXTRACTSCAN": "2313", "SCANS": "2313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-8905000000-e0cf495b1ecc5b31c464"}, "peaks": [[55.076698, 93.0], [57.908501, 90.0], [59.013901, 602.0], [71.013802, 610.0], [74.282204, 82.0], [89.024498, 457.0], [98.777802, 80.0], [101.024498, 142.0], [113.024498, 122.0], [114.055801, 243.0], [119.0354, 156.0], [129.024902, 86.0], [130.250198, 84.0], [160.292496, 89.0], [161.046402, 123.0], [167.022995, 90.0], [179.050507, 481.0], [182.039902, 334.0], [194.958099, 84.0], [311.13681, 93.0], [341.061188, 999.0], [387.085693, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 221.9667 Da; putative annotation: N/A; putative formula: C7H10S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323853", "EXTRACTSCAN": "2314", "SCANS": "2314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adu-9601000000-db9d4dee9d4f64809cea"}, "peaks": [[55.018902, 51.0], [58.006001, 55.0], [59.010502, 48.0], [59.013901, 999.0], [71.014, 654.0], [72.993301, 58.0], [73.029701, 35.0], [76.9702, 59.0], [81.749496, 25.0], [83.013802, 58.0], [85.029503, 91.0], [87.008698, 32.0], [87.527802, 27.0], [89.024597, 630.0], [94.980499, 67.0], [95.013901, 60.0], [101.0243, 228.0], [113.024498, 227.0], [118.980499, 100.0], [119.035103, 270.0], [125.024696, 23.0], [131.034805, 49.0], [143.035202, 111.0], [149.046295, 31.0], [161.045395, 193.0], [179.050705, 751.0], [213.230499, 99.0], [220.990601, 68.0], [237.990997, 24.0], [304.83429, 80.0], [305.842102, 30.0], [341.062714, 435.0], [383.015411, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-2-E038_IR002__272:scan:4977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323854", "EXTRACTSCAN": "2315", "SCANS": "2315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-0f2274a1151899a3d5e9"}, "peaks": [[57.032799, 17.0], [59.012199, 15.0], [71.012001, 12.0], [75.007103, 169.0], [85.027901, 16.0], [87.007103, 41.0], [99.007202, 47.0], [129.018005, 273.0], [177.039795, 17.0], [195.050201, 999.0], [277.179596, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 45.0212 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:4897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323855", "EXTRACTSCAN": "2316", "SCANS": "2316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6905000000-145cb561d031a15d4b70"}, "peaks": [[59.013401, 281.0], [63.853401, 37.0], [70.029198, 59.0], [71.013603, 235.0], [85.029404, 45.0], [89.024399, 692.0], [101.0242, 194.0], [112.040497, 178.0], [113.0242, 180.0], [119.034897, 288.0], [130.0513, 61.0], [131.035507, 53.0], [142.051102, 192.0], [143.034805, 43.0], [149.045593, 105.0], [160.061707, 41.0], [161.045395, 100.0], [171.0065, 74.0], [179.056107, 326.0], [214.050598, 42.0], [250.091797, 57.0], [299.956604, 42.0], [303.625092, 37.0], [341.108795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Tyr (delta mass: 119.9592 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:17_b2t2_blank:scan:1045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323856", "EXTRACTSCAN": "2317", "SCANS": "2317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-3790000000-a45a2b8a5e8b0b147737"}, "peaks": [[59.377201, 31.0], [78.958099, 61.0], [88.549896, 35.0], [96.959099, 173.0], [96.968697, 109.0], [112.066902, 37.0], [119.0494, 109.0], [129.102402, 526.0], [158.532898, 31.0], [163.0392, 64.0], [180.065796, 145.0], [187.108093, 78.0], [207.837997, 29.0], [249.160995, 126.0], [293.151001, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 141.0796 Da; putative annotation: N/A; putative formula: C7H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:30:scan:932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323857", "EXTRACTSCAN": "2318", "SCANS": "2318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-1940200000-b02ee4fe090a3b2897f6"}, "peaks": [[53.5336, 24.0], [53.639599, 33.0], [70.028801, 73.0], [71.049103, 51.0], [87.055298, 44.0], [114.443199, 27.0], [122.629601, 28.0], [130.032501, 172.0], [132.043396, 30.0], [146.081497, 999.0], [147.059097, 90.0], [217.119598, 288.0], [277.122711, 400.0], [418.202209, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 254.0999 Da; putative annotation: N/A; putative formula: C6H20N6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Final:scan:518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323858", "EXTRACTSCAN": "2319", "SCANS": "2319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-570694de4a073bef7447"}, "peaks": [[59.0131, 17.0], [71.013199, 19.0], [73.0289, 86.0], [75.008102, 11.0], [83.049698, 21.0], [85.029099, 35.0], [87.0084, 43.0], [93.034302, 239.0], [96.9599, 29.0], [99.008598, 40.0], [99.044899, 41.0], [101.0242, 12.0], [103.003502, 24.0], [111.045097, 177.0], [112.048401, 15.0], [113.024399, 17.0], [115.0037, 10.0], [125.0243, 25.0], [129.019302, 36.0], [133.014206, 54.0], [137.024307, 80.0], [138.027603, 11.0], [143.034805, 41.0], [155.034897, 99.0], [156.038406, 11.0], [169.014008, 17.0], [173.045303, 999.0], [174.048599, 92.0], [175.024796, 16.0], [191.056, 185.0], [193.014008, 12.0], [205.035202, 40.0], [221.066498, 12.0], [237.061707, 62.0], [287.019897, 11.0], [300.999115, 11.0], [331.066986, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_C4:scan:866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323859", "EXTRACTSCAN": "2320", "SCANS": "2320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-a8e1743bb179746e3020"}, "peaks": [[57.033901, 16.0], [97.065697, 64.0], [123.081703, 26.0], [125.097198, 999.0], [169.087006, 18.0], [187.097702, 282.0], [231.123901, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 291.0944 Da; putative annotation: N/A; putative formula: C16H13N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_3:scan:5025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323860", "EXTRACTSCAN": "2321", "SCANS": "2321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2920000000-b048340684bdef3f7110"}, "peaks": [[59.012699, 81.0], [71.012604, 71.0], [72.991997, 178.0], [73.028397, 39.0], [80.964104, 11.0], [85.028297, 59.0], [87.007698, 11.0], [89.0233, 86.0], [98.059799, 11.0], [99.007698, 14.0], [101.023399, 92.0], [103.002502, 119.0], [111.007599, 20.0], [112.984497, 27.0], [113.0233, 209.0], [114.054604, 11.0], [116.016602, 20.0], [124.006104, 10.0], [128.034195, 205.0], [129.018204, 46.0], [130.0495, 15.0], [131.033905, 104.0], [149.045303, 10.0], [149.573807, 13.0], [157.013107, 35.0], [161.044006, 15.0], [163.024002, 28.0], [170.044205, 59.0], [175.023895, 46.0], [178.0168, 15.0], [193.0345, 999.0], [194.037292, 25.0], [200.055801, 232.0], [200.103394, 12.0], [225.087296, 12.0], [241.177094, 12.0], [272.077911, 10.0], [290.087311, 185.0], [291.092804, 10.0], [306.146698, 11.0], [314.115112, 14.0], [321.147095, 10.0], [356.126709, 49.0], [484.238892, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 366.1141 Da; putative annotation: N/A; putative formula: C11H22N6O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_3:scan:5084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323861", "EXTRACTSCAN": "2322", "SCANS": "2322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2901000000-555534613d8f89e33dfe"}, "peaks": [[59.012798, 77.0], [71.012703, 77.0], [72.987602, 13.0], [72.991997, 166.0], [73.028297, 49.0], [85.028397, 87.0], [89.0233, 96.0], [95.012604, 14.0], [101.023201, 97.0], [103.002602, 115.0], [103.039101, 13.0], [112.984703, 11.0], [113.0233, 219.0], [128.034302, 22.0], [129.018204, 69.0], [131.033997, 107.0], [157.013702, 38.0], [163.023407, 29.0], [175.023895, 43.0], [193.0345, 999.0], [193.076797, 12.0], [194.037994, 31.0], [275.076385, 101.0], [365.108307, 199.0], [366.111908, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 171.9674 Da; putative annotation: N/A; putative formula: C4HN2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_F7_103:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323862", "EXTRACTSCAN": "2323", "SCANS": "2323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4910000000-ee31612d0b6d5b3e25d5"}, "peaks": [[54.4977, 20.0], [59.013199, 185.0], [71.0131, 163.0], [73.029099, 27.0], [85.028801, 32.0], [89.024002, 183.0], [89.326302, 21.0], [101.024101, 130.0], [113.0243, 36.0], [119.035103, 58.0], [151.061203, 999.0], [151.0737, 46.0], [158.816498, 24.0], [179.056198, 27.0], [183.1828, 28.0], [204.623398, 25.0], [211.001694, 55.0], [238.913696, 25.0], [285.118988, 153.0], [323.096588, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 152.0682 Da; putative annotation: N/A; putative formula: C2H4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G7_16:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323863", "EXTRACTSCAN": "2324", "SCANS": "2324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-c4850cbad623fb349ef4"}, "peaks": [[59.012901, 148.0], [71.013, 138.0], [73.028702, 28.0], [85.0289, 14.0], [89.023804, 119.0], [101.024002, 58.0], [119.034698, 12.0], [131.034698, 12.0], [151.060898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 84.9773 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_9NEG:scan:4623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323864", "EXTRACTSCAN": "2325", "SCANS": "2325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-3590000000-9eb488ff3829d889c4ff"}, "peaks": [[53.797199, 34.0], [61.988201, 331.0], [72.115898, 37.0], [84.491699, 32.0], [86.369499, 31.0], [96.959999, 71.0], [99.787003, 39.0], [100.042, 40.0], [116.0504, 55.0], [128.050507, 52.0], [130.065796, 45.0], [133.150894, 44.0], [142.065994, 71.0], [148.155502, 36.0], [153.294006, 34.0], [158.061203, 329.0], [176.131104, 33.0], [186.056107, 153.0], [204.067001, 999.0], [260.996613, 34.0], [288.620911, 248.0], [289.044098, 188.0], [289.119904, 61.0], [289.167206, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYRAMINE (delta mass: 30.9581 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C6:scan:2911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323865", "EXTRACTSCAN": "2326", "SCANS": "2326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01c0-0900000000-96d84424e2526f6bc2e9"}, "peaks": [[73.438698, 258.0], [117.504601, 272.0], [119.427803, 250.0], [120.153801, 277.0], [121.029297, 270.0], [153.056, 424.0], [166.093094, 250.0], [166.998398, 350.0], [182.022293, 999.0], [197.046204, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one (delta mass: 536.2046 Da; putative annotation: N/A; putative formula: C30H32O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8382:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323866", "EXTRACTSCAN": "2327", "SCANS": "2327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0710900000-26fd57e13b6c8d7ed49b"}, "peaks": [[81.035698, 19.0], [89.0233, 39.0], [99.008003, 16.0], [101.025902, 17.0], [125.024498, 496.0], [131.033295, 11.0], [149.0233, 21.0], [149.045197, 116.0], [151.076996, 88.0], [177.054306, 29.0], [191.055496, 71.0], [195.065506, 110.0], [221.067307, 37.0], [251.077499, 48.0], [293.087708, 51.0], [311.098785, 38.0], [489.162506, 999.0], [490.167206, 123.0], [535.172424, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 172.0329 Da; putative annotation: N/A; putative formula: C5H9N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC4-0803-NEG:scan:1998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323867", "EXTRACTSCAN": "2328", "SCANS": "2328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2190000000-3a09eaa87b66504dbc89"}, "peaks": [[78.957497, 37.0], [96.969597, 321.0], [138.983398, 16.0], [161.046005, 17.0], [168.992798, 113.0], [171.005203, 29.0], [199.005096, 45.0], [241.006805, 54.0], [259.022888, 999.0], [259.048615, 15.0], [273.059204, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ac-Asp-Glu (delta mass: 112.0082 Da; putative annotation: N/A; putative formula: C5H5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:2291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323868", "EXTRACTSCAN": "2329", "SCANS": "2329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1892000000-8b20f9e489854d82d2fe"}, "peaks": [[58.029202, 16.0], [80.965599, 55.0], [96.008904, 131.0], [102.057198, 16.0], [110.975197, 143.0], [128.034698, 469.0], [146.0457, 131.0], [155.047195, 93.0], [156.030396, 25.0], [182.0457, 142.0], [223.074203, 21.0], [226.035507, 90.0], [241.083603, 30.0], [285.072693, 999.0], [303.083588, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 190.9917 Da; putative annotation: N/A; putative formula: C4H6N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:1076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323869", "EXTRACTSCAN": "2330", "SCANS": "2330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-1ce8b3c7e90088e63d7b"}, "peaks": [[61.986801, 17.0], [72.007599, 76.0], [118.064598, 15.0], [118.991302, 50.0], [128.049194, 44.0], [131.036407, 18.0], [144.044296, 183.0], [146.059998, 395.0], [147.063507, 13.0], [154.946198, 11.0], [168.988495, 13.0], [172.039597, 72.0], [172.957108, 11.0], [190.050201, 999.0], [191.053406, 33.0], [207.076996, 71.0], [353.118713, 11.0], [380.97699, 114.0], [381.11319, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_A:scan:1444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323870", "EXTRACTSCAN": "2331", "SCANS": "2331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kgc-9801000000-c118e23efb131f163a43"}, "peaks": [[59.012402, 707.0], [61.986801, 12.0], [71.012398, 529.0], [71.971703, 14.0], [73.028099, 20.0], [83.012497, 20.0], [85.028198, 33.0], [87.007301, 50.0], [89.023003, 999.0], [95.012497, 20.0], [101.023003, 545.0], [113.023102, 324.0], [119.016098, 39.0], [119.033699, 491.0], [125.023201, 22.0], [131.033707, 60.0], [143.033905, 115.0], [149.044403, 47.0], [161.044495, 120.0], [175.042007, 12.0], [179.055298, 404.0], [221.0112, 14.0], [256.959686, 17.0], [341.1091, 478.0], [342.112091, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 59.7648 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.874000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323871", "EXTRACTSCAN": "2332", "SCANS": "2332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rl-8903000000-9b88a38db17ad1b6b92c"}, "peaks": [[59.012402, 496.0], [64.713303, 24.0], [65.0812, 25.0], [66.615402, 24.0], [68.954597, 50.0], [71.012299, 364.0], [73.4095, 24.0], [73.4142, 23.0], [73.923203, 22.0], [76.759102, 26.0], [89.017502, 41.0], [89.022903, 999.0], [91.360901, 25.0], [101.023201, 339.0], [113.023003, 334.0], [115.503799, 26.0], [119.033401, 495.0], [131.033203, 53.0], [143.033401, 146.0], [148.990204, 38.0], [149.0448, 34.0], [161.044495, 184.0], [163.685593, 27.0], [179.054901, 659.0], [221.010696, 54.0], [224.815399, 26.0], [254.828293, 29.0], [341.108185, 838.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 181.0721 Da; putative annotation: N/A; putative formula: C5H7N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:7312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323872", "EXTRACTSCAN": "2333", "SCANS": "2333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001u-4902000000-e0c85cbd23878e54d4d0"}, "peaks": [[59.012402, 272.0], [67.320702, 34.0], [71.012398, 206.0], [87.007301, 25.0], [89.022903, 547.0], [95.012497, 13.0], [101.023003, 179.0], [113.023003, 182.0], [119.033501, 250.0], [119.048203, 14.0], [131.033493, 52.0], [143.033707, 106.0], [149.044205, 39.0], [161.044403, 115.0], [163.039001, 50.0], [179.054993, 363.0], [180.065506, 999.0], [341.108398, 532.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 155.0722 Da; putative annotation: N/A; putative formula: C5H10N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS316:20101205_26_neg_29:scan:591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323873", "EXTRACTSCAN": "2334", "SCANS": "2334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0000069000-f6b1d999999387f0552a"}, "peaks": [[215.551605, 11.0], [289.908386, 10.0], [289.935211, 10.0], [380.549194, 12.0], [430.009186, 11.0], [483.741089, 17.0], [540.052979, 712.0], [591.919373, 12.0], [615.088928, 12.0], [627.035828, 13.0], [662.09967, 999.0], [695.121826, 45.0], [721.735229, 13.0], [749.089172, 12.0], [793.231201, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 57.9633 Da; putative annotation: N/A; putative formula: H-2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2B2-11102018-3:scan:288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323874", "EXTRACTSCAN": "2335", "SCANS": "2335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9t-7956300000-b647431e7faa862012ae"}, "peaks": [[78.958603, 999.0], [96.966301, 645.0], [133.014404, 322.0], [134.045303, 645.0], [150.970901, 322.0], [158.918106, 322.0], [170.876801, 322.0], [208.052399, 322.0], [211.0112, 322.0], [229.838394, 322.0], [269.083313, 322.0], [346.05899, 645.0], [359.983307, 322.0], [368.019989, 322.0], [404.008209, 645.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Myricitrin CollisionEnergy:102040 (delta mass: 478.147 Da; putative annotation: N/A; putative formula: C36H18N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "941.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:6398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323875", "EXTRACTSCAN": "2336", "SCANS": "2336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0007900000-4ed59e5b8cf08f7189b0"}, "peaks": [[148.747696, 12.0], [151.003204, 11.0], [161.023499, 40.0], [173.5354, 34.0], [178.997803, 19.0], [270.016113, 13.0], [271.023987, 37.0], [287.017792, 20.0], [316.020813, 756.0], [317.028198, 175.0], [463.08609, 999.0], [464.089386, 47.0], [477.138, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 156.1152 Da; putative annotation: N/A; putative formula: C9H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:1592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323876", "EXTRACTSCAN": "2337", "SCANS": "2337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9800000000-5b4b75946d27551c8407"}, "peaks": [[57.033501, 111.0], [57.034, 132.0], [59.012901, 121.0], [59.013401, 131.0], [71.012398, 193.0], [71.012901, 326.0], [71.013496, 409.0], [71.014099, 307.0], [71.014603, 174.0], [72.992203, 143.0], [72.992798, 199.0], [72.993401, 163.0], [75.007103, 104.0], [75.007698, 201.0], [75.008301, 295.0], [75.009003, 269.0], [75.009598, 163.0], [85.0271, 95.0], [85.027802, 292.0], [85.028503, 523.0], [85.029297, 719.0], [85.029999, 601.0], [85.0308, 357.0], [85.031502, 131.0], [87.0084, 116.0], [87.009201, 113.0], [95.013, 131.0], [95.013901, 165.0], [95.014702, 122.0], [99.007401, 156.0], [99.008301, 248.0], [99.009201, 256.0], [99.010201, 165.0], [113.020699, 117.0], [113.021896, 377.0], [113.023003, 699.0], [113.0242, 999.0], [113.025299, 881.0], [113.026398, 537.0], [113.027603, 220.0], [155.102295, 141.0], [155.104202, 411.0], [155.106003, 697.0], [155.107803, 874.0], [155.109695, 656.0], [155.111496, 373.0], [155.113297, 117.0], [331.170288, 141.0], [331.176086, 186.0], [331.181793, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 216.1077 Da; putative annotation: N/A; putative formula: C13H16N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_85_T10_NEG:scan:2941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323877", "EXTRACTSCAN": "2338", "SCANS": "2338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9240000000-e081f8b01be9e46b45ea"}, "peaks": [[79.954399, 34.0], [79.955002, 120.0], [79.955704, 393.0], [79.956398, 715.0], [79.9571, 999.0], [79.957703, 850.0], [79.958397, 513.0], [79.959099, 203.0], [79.959801, 56.0], [79.960503, 20.0], [80.962502, 22.0], [80.963203, 82.0], [80.963898, 182.0], [80.9646, 289.0], [80.965302, 307.0], [80.966003, 204.0], [80.966698, 104.0], [80.9674, 30.0], [107.035797, 40.0], [107.036903, 65.0], [107.037903, 71.0], [107.039001, 49.0], [107.040001, 25.0], [131.037994, 20.0], [132.041199, 25.0], [132.042603, 72.0], [132.044098, 122.0], [132.045502, 154.0], [132.046997, 117.0], [132.048401, 67.0], [132.049896, 22.0], [150.051605, 27.0], [150.053406, 57.0], [150.055099, 89.0], [150.056793, 89.0], [150.058594, 58.0], [150.060303, 28.0], [211.991699, 41.0], [211.994705, 148.0], [211.997604, 337.0], [212.000504, 541.0], [212.003403, 587.0], [212.006393, 397.0], [212.009293, 206.0], [212.012207, 61.0], [230.014008, 20.0], [232.003601, 23.0], [232.007004, 33.0], [232.0103, 32.0], [232.013702, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 398.0077 Da; putative annotation: N/A; putative formula: C16H10N6OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "610.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:2741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323878", "EXTRACTSCAN": "2339", "SCANS": "2339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9140000000-1a0837c73eb7288f887c"}, "peaks": [[75.008301, 22.0], [75.008904, 21.0], [79.954498, 50.0], [79.9552, 180.0], [79.955902, 486.0], [79.956596, 816.0], [79.957199, 999.0], [79.957901, 738.0], [79.958603, 416.0], [79.959297, 131.0], [79.959999, 36.0], [80.9627, 37.0], [80.963402, 124.0], [80.964104, 237.0], [80.964798, 348.0], [80.9655, 317.0], [80.966202, 196.0], [80.966904, 85.0], [80.967598, 22.0], [81.952202, 30.0], [81.952904, 45.0], [81.953598, 41.0], [81.9543, 25.0], [92.0504, 20.0], [120.044403, 21.0], [120.0457, 22.0], [131.037506, 24.0], [131.038895, 22.0], [132.041504, 36.0], [132.042892, 86.0], [132.044403, 141.0], [132.045807, 159.0], [132.047302, 110.0], [132.048706, 58.0], [145.058899, 19.0], [145.060593, 32.0], [145.062302, 40.0], [145.063904, 29.0], [211.989395, 19.0], [211.992294, 60.0], [211.9953, 206.0], [211.998199, 418.0], [212.001099, 641.0], [212.004105, 629.0], [212.007004, 403.0], [212.009903, 191.0], [212.012802, 53.0], [213.995499, 24.0], [213.998398, 26.0], [345.158691, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of jaceidin (delta mass: 302.0743 Da; putative annotation: N/A; putative formula: C13H19O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_GA2_01_3196:scan:324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323879", "EXTRACTSCAN": "2340", "SCANS": "2340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0009000000-2908672ead407816fc7e"}, "peaks": [[149.020493, 16.0], [155.033005, 12.0], [175.001694, 21.0], [258.005188, 12.0], [286.011902, 77.0], [301.035889, 47.0], [314.004486, 38.0], [329.029785, 213.0], [330.0354, 18.0], [344.053009, 579.0], [345.056213, 13.0], [359.0784, 999.0], [359.160889, 12.0], [360.0802, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Preglabridin (delta mass: 652.305 Da; putative annotation: N/A; putative formula: C41H40N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_GC5_01_3308:scan:377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323880", "EXTRACTSCAN": "2341", "SCANS": "2341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0429000000-1c17c6a7b25436c46cd9"}, "peaks": [[95.049896, 11.0], [103.057297, 12.0], [108.024696, 28.0], [109.030502, 36.0], [121.031403, 45.0], [133.027893, 13.0], [135.046295, 188.0], [147.0439, 48.0], [147.082901, 11.0], [148.0513, 16.0], [160.054703, 14.0], [165.1259, 12.0], [172.057098, 14.0], [173.056503, 18.0], [177.090195, 39.0], [189.094406, 57.0], [203.109207, 164.0], [204.110794, 16.0], [215.112198, 52.0], [241.047501, 11.0], [256.075012, 56.0], [257.082214, 15.0], [279.139801, 10.0], [281.080414, 16.0], [281.157501, 14.0], [283.137512, 11.0], [307.132202, 29.0], [323.117096, 22.0], [325.145294, 999.0], [326.148285, 113.0], [503.153198, 10.0], [807.906921, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Terphenyllin (delta mass: 338.1088 Da; putative annotation: N/A; putative formula: C19H18N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E9_BE9_01_3275:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323881", "EXTRACTSCAN": "2342", "SCANS": "2342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000000-f13f945f0e186cede7b9"}, "peaks": [[251.069901, 42.0], [279.065491, 100.0], [307.057709, 427.0], [308.070892, 82.0], [309.071014, 25.0], [322.080994, 423.0], [337.066803, 54.0], [337.109406, 999.0], [338.117706, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 194.0431 Da; putative annotation: N/A; putative formula: C9H11N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323882", "EXTRACTSCAN": "2343", "SCANS": "2343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-7901000000-bda48c6d42baa79da880"}, "peaks": [[55.138302, 16.0], [58.359299, 14.0], [58.589802, 14.0], [59.0135, 57.0], [64.796204, 15.0], [71.013802, 32.0], [72.992996, 115.0], [73.029404, 35.0], [78.4645, 14.0], [80.6185, 19.0], [85.029099, 22.0], [87.003098, 16.0], [87.008698, 999.0], [89.0243, 75.0], [98.060898, 32.0], [101.024101, 77.0], [103.003502, 74.0], [105.773003, 15.0], [113.024498, 124.0], [119.034798, 104.0], [129.019302, 36.0], [131.026199, 22.0], [131.034897, 92.0], [157.013702, 34.0], [170.045807, 229.0], [175.026001, 28.0], [180.639099, 17.0], [193.017593, 37.0], [193.022202, 19.0], [193.035294, 976.0], [220.082901, 17.0], [252.884003, 18.0], [259.410614, 17.0], [275.86731, 17.0], [300.042694, 24.0], [308.099213, 235.0], [375.761414, 20.0], [445.223785, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 284.1265 Da; putative annotation: N/A; putative formula: C15H24OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323883", "EXTRACTSCAN": "2344", "SCANS": "2344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-4d3c7f6e2906d56e94ce"}, "peaks": [[50.136501, 10.0], [59.013401, 30.0], [71.013603, 27.0], [72.992996, 59.0], [73.0709, 10.0], [85.029404, 157.0], [89.0242, 18.0], [95.013901, 53.0], [99.008698, 20.0], [101.024399, 14.0], [101.0989, 12.0], [103.0037, 39.0], [113.024399, 999.0], [113.032501, 28.0], [115.003799, 17.0], [129.019501, 18.0], [131.035294, 20.0], [133.014099, 26.0], [157.014893, 13.0], [174.451294, 10.0], [175.024597, 283.0], [192.936996, 11.0], [193.035004, 85.0], [204.662201, 10.0], [237.113098, 17.0], [239.128403, 108.0], [239.165604, 25.0], [281.104004, 41.0], [283.058685, 27.0], [283.118805, 147.0], [283.154388, 34.0], [283.191711, 47.0], [459.087097, 23.0], [459.224304, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norharmane (delta mass: 88.0736 Da; putative annotation: N/A; putative formula: C2H8N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:5319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323884", "EXTRACTSCAN": "2345", "SCANS": "2345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-ddd75147563c1f7e0a09"}, "peaks": [[114.098801, 19.0], [116.053398, 19.0], [119.982803, 38.0], [130.089096, 56.0], [140.050201, 185.0], [155.115097, 22.0], [165.046799, 56.0], [166.126297, 34.0], [166.868698, 112.0], [167.062103, 999.0], [182.060196, 31.0], [193.073898, 48.0], [201.832199, 53.0], [211.090103, 151.0], [219.842194, 26.0], [255.078094, 37.0], [255.136597, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 290.1148 Da; putative annotation: N/A; putative formula: C10H19N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323885", "EXTRACTSCAN": "2346", "SCANS": "2346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l2r-9610000000-5db2932392622ee06529"}, "peaks": [[53.700401, 88.0], [59.012699, 809.0], [71.012802, 597.0], [73.874397, 85.0], [85.028702, 75.0], [89.0233, 999.0], [96.959, 359.0], [100.613403, 82.0], [101.0233, 373.0], [113.023201, 309.0], [119.033897, 452.0], [131.033905, 107.0], [143.034302, 127.0], [156.189499, 77.0], [161.044907, 135.0], [179.055603, 508.0], [194.158905, 96.0], [216.197906, 280.0], [265.143707, 87.0], [303.497986, 172.0], [340.615295, 104.0], [400.757111, 92.0], [417.630096, 99.0], [444.174011, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 112.0136 Da; putative annotation: N/A; putative formula: CN6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_VC5T2:scan:251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323886", "EXTRACTSCAN": "2347", "SCANS": "2347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0900000000-5d5f36786d2c0a6e0b01"}, "peaks": [[85.029701, 46.0], [87.008698, 160.0], [108.991302, 32.0], [111.008598, 756.0], [129.019394, 48.0], [130.997894, 14.0], [154.997604, 15.0], [169.012894, 18.0], [173.009293, 62.0], [191.018799, 999.0], [199.007996, 13.0], [213.001602, 52.0], [257.099487, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pentyl .beta.-D-glucopyranoside (delta mass: 152.0482 Da; putative annotation: N/A; putative formula: C9H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_H11:scan:752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323887", "EXTRACTSCAN": "2348", "SCANS": "2348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6960000000-39942ef8969dd592d1de"}, "peaks": [[55.0182, 15.0], [59.0103, 13.0], [59.013199, 206.0], [71.013298, 214.0], [72.992599, 12.0], [73.0289, 133.0], [83.013298, 36.0], [85.007301, 20.0], [85.029099, 141.0], [89.024002, 47.0], [95.013496, 12.0], [97.029297, 22.0], [99.008698, 47.0], [101.0242, 396.0], [113.024399, 159.0], [113.060997, 11.0], [115.0401, 10.0], [125.024399, 24.0], [125.060501, 13.0], [125.097198, 33.0], [129.018997, 12.0], [131.034897, 322.0], [143.035095, 28.0], [159.029404, 38.0], [159.102997, 18.0], [161.045502, 219.0], [161.058197, 15.0], [169.087296, 38.0], [249.134399, 999.0], [381.176208, 122.0], [401.21759, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 341.2569 Da; putative annotation: N/A; putative formula: C14H32N9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A6:scan:1418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323888", "EXTRACTSCAN": "2349", "SCANS": "2349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tn-9462000000-fdf1124dc5b8533765b7"}, "peaks": [[55.4505, 147.0], [56.211899, 165.0], [56.2901, 141.0], [59.0131, 578.0], [71.013298, 620.0], [86.6772, 174.0], [89.023903, 995.0], [101.024399, 492.0], [113.024101, 193.0], [119.035301, 341.0], [120.679802, 188.0], [175.634094, 175.0], [218.067307, 213.0], [225.223602, 222.0], [251.4328, 180.0], [271.146515, 202.0], [277.539795, 191.0], [296.259796, 999.0], [340.250488, 724.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 1300.61 Da; putative annotation: N/A; putative formula: C62H88N14O13S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1449.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_13:scan:2400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323889", "EXTRACTSCAN": "2350", "SCANS": "2350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-8910000000-e647ff73c1b5e087325d"}, "peaks": [[59.012199, 999.0], [71.012299, 558.0], [72.9916, 111.0], [73.027901, 171.0], [73.200699, 85.0], [85.028, 170.0], [87.0075, 130.0], [87.043404, 91.0], [89.023102, 297.0], [95.012398, 168.0], [99.007797, 94.0], [99.0439, 170.0], [101.023102, 379.0], [107.657898, 81.0], [112.984299, 108.0], [113.023102, 414.0], [115.038803, 216.0], [127.038902, 141.0], [131.033798, 658.0], [143.033707, 588.0], [145.049698, 276.0], [149.044998, 87.0], [191.055893, 225.0], [205.071304, 402.0], [255.637497, 81.0], [290.845215, 94.0], [329.516388, 91.0], [337.111389, 113.0], [523.05957, 94.0], [1195.162598, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 376.1533 Da; putative annotation: N/A; putative formula: C21H28O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098413_n:scan:828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323890", "EXTRACTSCAN": "2351", "SCANS": "2351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9613000000-17ce80eaac233d759d64"}, "peaks": [[59.012501, 977.0], [70.240997, 124.0], [71.012497, 690.0], [74.3564, 126.0], [76.699501, 112.0], [83.648399, 137.0], [84.158897, 136.0], [84.867302, 149.0], [89.023003, 999.0], [101.023003, 414.0], [111.0075, 305.0], [113.023003, 315.0], [119.033699, 283.0], [129.508408, 132.0], [131.033005, 145.0], [137.022705, 125.0], [153.054901, 152.0], [169.087296, 175.0], [174.549896, 130.0], [197.045502, 346.0], [254.069504, 148.0], [276.668091, 172.0], [285.058685, 126.0], [290.233795, 165.0], [311.077606, 129.0], [321.713898, 131.0], [327.125885, 291.0], [329.106415, 176.0], [346.342285, 161.0], [375.145599, 460.0], [483.059998, 160.0], [555.216003, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 190.1346 Da; putative annotation: N/A; putative formula: C7H19N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_18:scan:3660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323891", "EXTRACTSCAN": "2352", "SCANS": "2352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9c-6901000000-23944bb648af36b4d88f"}, "peaks": [[59.012699, 329.0], [68.994698, 22.0], [71.012703, 319.0], [72.991997, 724.0], [72.996597, 26.0], [73.028397, 116.0], [75.007599, 160.0], [85.022499, 19.0], [85.028397, 325.0], [87.007698, 67.0], [89.0233, 316.0], [95.012604, 62.0], [96.959099, 35.0], [98.954697, 25.0], [99.007797, 28.0], [101.0233, 248.0], [101.030403, 22.0], [102.994797, 22.0], [103.002502, 393.0], [103.038597, 26.0], [112.935799, 29.0], [112.9842, 79.0], [113.0233, 923.0], [114.0271, 24.0], [114.055199, 40.0], [115.002701, 26.0], [119.033401, 18.0], [124.0065, 23.0], [129.018494, 96.0], [129.065903, 18.0], [131.033798, 206.0], [133.013107, 155.0], [155.080902, 19.0], [157.013504, 66.0], [163.024002, 55.0], [175.024002, 94.0], [181.135498, 24.0], [193.0345, 999.0], [194.0392, 19.0], [225.123505, 74.0], [236.073593, 19.0], [238.991898, 23.0], [267.099701, 22.0], [269.114105, 36.0], [302.986603, 27.0], [303.101715, 49.0], [382.232391, 35.0], [382.995087, 39.0], [383.054199, 107.0], [383.168793, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_164:scan:2472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323892", "EXTRACTSCAN": "2353", "SCANS": "2353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-1900000000-9a2bd02fee4524cd3f0c"}, "peaks": [[54.433601, 28.0], [59.0144, 120.0], [73.726601, 24.0], [74.867996, 31.0], [79.957603, 80.0], [102.131104, 22.0], [102.935204, 44.0], [109.030602, 77.0], [109.058701, 24.0], [109.066704, 70.0], [119.048897, 63.0], [121.028099, 56.0], [135.040405, 42.0], [137.054092, 322.0], [137.067795, 258.0], [146.400101, 35.0], [146.410904, 34.0], [146.433105, 44.0], [146.443695, 32.0], [181.0504, 999.0], [210.507507, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380381-01_C24H27NO9_ (delta mass: 473.1728 Da; putative annotation: N/A; putative formula: C22H35NO4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_GE6_01_8229:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323893", "EXTRACTSCAN": "2354", "SCANS": "2354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900400000-7527398021f18d57267d"}, "peaks": [[116.049797, 32.0], [119.049202, 16.0], [128.048599, 18.0], [131.036697, 11.0], [137.059692, 12.0], [144.044601, 236.0], [146.060303, 402.0], [162.056107, 191.0], [172.039597, 843.0], [173.041702, 29.0], [190.050293, 490.0], [191.054703, 15.0], [232.061798, 16.0], [292.081207, 26.0], [299.113586, 12.0], [472.161713, 999.0], [473.16391, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 50.9439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085632:QExHF03_HPLC_0000226:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323894", "EXTRACTSCAN": "2355", "SCANS": "2355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-6930000000-a35e7b8b124f3bbd3dbf"}, "peaks": [[50.201599, 67.0], [50.257401, 67.0], [50.563301, 80.0], [55.812698, 71.0], [59.0135, 521.0], [64.532402, 82.0], [64.621597, 67.0], [67.066597, 74.0], [69.047203, 70.0], [69.943298, 81.0], [71.013702, 298.0], [73.209396, 63.0], [79.748299, 65.0], [85.496597, 72.0], [85.870102, 80.0], [87.800003, 68.0], [89.024498, 848.0], [89.050499, 78.0], [89.649498, 81.0], [90.439102, 72.0], [91.174797, 77.0], [92.940201, 79.0], [96.960197, 131.0], [101.024399, 170.0], [103.920303, 528.0], [104.861504, 79.0], [111.009003, 133.0], [113.024597, 170.0], [118.955498, 68.0], [119.035004, 403.0], [122.894302, 999.0], [124.891296, 276.0], [137.676804, 76.0], [143.034897, 78.0], [153.294006, 71.0], [156.959595, 147.0], [157.0504, 77.0], [159.102798, 74.0], [161.003693, 109.0], [162.962799, 81.0], [179.056198, 286.0], [179.4767, 78.0], [188.998901, 498.0], [190.9944, 80.0], [208.630707, 454.0], [208.638107, 480.0], [208.643097, 327.0], [219.241302, 77.0], [223.028793, 77.0], [225.043701, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:2085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323895", "EXTRACTSCAN": "2356", "SCANS": "2356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bl-9564000000-649ada6d7b8951b22e85"}, "peaks": [[59.013302, 696.0], [71.0131, 461.0], [72.992401, 55.0], [75.0084, 999.0], [85.028801, 105.0], [87.008202, 36.0], [89.0243, 728.0], [95.050201, 40.0], [96.959702, 758.0], [97.065598, 160.0], [101.024399, 396.0], [111.081596, 44.0], [113.024803, 276.0], [119.034798, 239.0], [125.097, 170.0], [131.035004, 38.0], [139.113007, 125.0], [141.091797, 38.0], [143.035004, 94.0], [157.086594, 39.0], [159.065994, 45.0], [161.046204, 107.0], [171.103195, 332.0], [173.081894, 41.0], [179.055298, 266.0], [187.0979, 145.0], [192.988907, 37.0], [201.112503, 91.0], [202.991699, 186.0], [204.990097, 33.0], [211.132401, 143.0], [215.128204, 32.0], [216.989395, 250.0], [221.004303, 47.0], [222.999603, 484.0], [229.144302, 106.0], [236.996704, 44.0], [240.988205, 38.0], [243.005798, 480.0], [254.986801, 59.0], [263.010895, 418.0], [266.9888, 59.0], [282.979309, 190.0], [283.015503, 97.0], [302.985992, 43.0], [306.982086, 38.0], [329.234406, 621.0], [341.110413, 963.0], [387.100586, 95.0], [387.238708, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 82.6411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:3259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323896", "EXTRACTSCAN": "2357", "SCANS": "2357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3609100000-8f0bdfc388f7602d60dd"}, "peaks": [[59.012501, 202.0], [66.272499, 12.0], [71.012398, 73.0], [87.0075, 15.0], [89.022903, 191.0], [101.023003, 75.0], [113.022797, 57.0], [116.971001, 11.0], [119.033501, 110.0], [131.033707, 20.0], [141.016098, 11.0], [143.034103, 51.0], [143.0495, 11.0], [145.104797, 118.0], [149.044601, 11.0], [152.994202, 21.0], [161.044907, 68.0], [179.055801, 323.0], [180.058594, 19.0], [279.232086, 47.0], [283.265015, 28.0], [341.108307, 999.0], [341.221893, 12.0], [342.111298, 123.0], [363.091614, 48.0], [386.291595, 26.0], [387.295197, 28.0], [423.242188, 12.0], [423.283508, 19.0], [423.349609, 16.0], [423.386688, 52.0], [423.4198, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 36.2811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000800:scan:2939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323897", "EXTRACTSCAN": "2358", "SCANS": "2358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1219000000-436d987120785d6f13fd"}, "peaks": [[59.012402, 71.0], [61.9869, 10.0], [65.966698, 27.0], [71.012398, 11.0], [89.022797, 63.0], [101.023003, 18.0], [113.023201, 20.0], [119.033501, 36.0], [121.027901, 28.0], [143.034302, 23.0], [161.044693, 32.0], [179.055695, 149.0], [197.020996, 25.0], [215.0327, 180.0], [255.232101, 24.0], [283.263306, 21.0], [341.108398, 999.0], [377.087097, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PyroGlu-Val (delta mass: 159.0904 Da; putative annotation: N/A; putative formula: C8H9N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:2312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323898", "EXTRACTSCAN": "2359", "SCANS": "2359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0490000000-79947068b0140ebf882c"}, "peaks": [[82.030197, 51.0], [112.041801, 13.0], [116.072601, 26.0], [127.088203, 60.0], [158.081299, 10.0], [183.112198, 419.0], [227.103195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 356.1277 Da; putative annotation: N/A; putative formula: C21H16N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323899", "EXTRACTSCAN": "2360", "SCANS": "2360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400100000-71a37eb8d664ccbf56a5"}, "peaks": [[55.630402, 148.0], [56.0882, 202.0], [56.098499, 179.0], [57.063801, 157.0], [57.161098, 155.0], [57.471802, 189.0], [59.012501, 870.0], [59.360001, 164.0], [71.012497, 721.0], [73.028198, 217.0], [80.8993, 188.0], [89.023201, 999.0], [97.765404, 193.0], [101.023201, 586.0], [119.033798, 350.0], [125.023003, 235.0], [138.031906, 397.0], [156.457306, 220.0], [179.054199, 211.0], [373.130402, 434.0], [402.015106, 207.0], [407.014801, 197.0], [469.375397, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 1046.305 Da; putative annotation: N/A; putative formula: C70H44N6OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1387.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323900", "EXTRACTSCAN": "2361", "SCANS": "2361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-8914000000-02c0e8e63dba39a70caf"}, "peaks": [[50.337399, 19.0], [55.9296, 18.0], [59.012501, 721.0], [59.397301, 25.0], [59.9828, 24.0], [71.012497, 644.0], [72.991798, 40.0], [73.028099, 78.0], [74.787003, 20.0], [81.033096, 37.0], [84.0205, 36.0], [85.028099, 58.0], [87.007401, 59.0], [89.023102, 999.0], [95.012901, 38.0], [97.028099, 70.0], [101.016701, 50.0], [101.023201, 731.0], [108.0205, 37.0], [113.023201, 419.0], [119.0252, 24.0], [119.033798, 451.0], [121.028297, 44.0], [125.0233, 480.0], [131.033798, 170.0], [136.014801, 36.0], [139.038193, 22.0], [143.033997, 193.0], [148.7547, 22.0], [149.044693, 26.0], [158.905594, 23.0], [161.0448, 176.0], [161.056595, 23.0], [179.055099, 197.0], [191.070007, 27.0], [196.563797, 32.0], [219.066803, 100.0], [221.066696, 282.0], [245.068893, 28.0], [263.077606, 130.0], [311.090302, 32.0], [323.098785, 567.0], [339.087402, 35.0], [340.094513, 45.0], [369.098206, 890.0], [369.144806, 48.0], [370.099304, 29.0], [411.578003, 25.0], [715.617371, 26.0], [1227.368896, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 180.0625 Da; putative annotation: N/A; putative formula: C10H14O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SIR12b:scan:7316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323901", "EXTRACTSCAN": "2362", "SCANS": "2362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-7493000000-f7fc727a8ce531449564"}, "peaks": [[57.033001, 42.0], [59.012199, 30.0], [71.012199, 42.0], [84.020103, 32.0], [85.027802, 656.0], [87.006897, 11.0], [89.022697, 21.0], [96.958397, 286.0], [103.001701, 13.0], [111.007004, 24.0], [129.018005, 62.0], [133.012802, 51.0], [135.043594, 20.0], [147.028793, 41.0], [173.007507, 14.0], [179.033997, 20.0], [191.0186, 354.0], [209.029297, 999.0], [241.001205, 17.0], [291.127197, 280.0], [371.137695, 484.0], [371.18689, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-deoxyadenosine CollisionEnergy:102040 (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4A:scan:493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323902", "EXTRACTSCAN": "2363", "SCANS": "2363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-1960000000-e5b2240569729e53e0c5"}, "peaks": [[52.700199, 22.0], [56.7118, 25.0], [58.352299, 27.0], [66.562798, 25.0], [72.446198, 27.0], [78.162903, 27.0], [85.916702, 23.0], [91.855202, 27.0], [93.689499, 24.0], [95.107002, 26.0], [101.290901, 24.0], [113.837601, 24.0], [134.046906, 999.0], [139.481598, 26.0], [147.065598, 35.0], [149.990097, 25.0], [158.677994, 28.0], [160.062393, 94.0], [162.518097, 23.0], [173.463196, 93.0], [209.860107, 24.0], [219.671402, 29.0], [250.094299, 926.0], [258.5177, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323903", "EXTRACTSCAN": "2364", "SCANS": "2364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5900000000-859a0d44cf7bca532478"}, "peaks": [[51.158401, 12.0], [51.2677, 11.0], [52.750999, 12.0], [56.9482, 11.0], [59.013, 111.0], [66.759697, 13.0], [71.0131, 43.0], [73.028801, 131.0], [74.990303, 27.0], [83.049599, 46.0], [85.028999, 74.0], [89.023903, 52.0], [90.787498, 14.0], [91.913498, 30.0], [93.034203, 302.0], [94.037498, 20.0], [95.846802, 17.0], [99.0084, 68.0], [99.0448, 52.0], [101.024101, 39.0], [101.910004, 14.0], [106.710098, 16.0], [111.044998, 210.0], [116.331398, 14.0], [124.506699, 16.0], [129.019302, 50.0], [132.159897, 15.0], [136.893997, 14.0], [137.024094, 99.0], [143.034698, 47.0], [154.931503, 15.0], [155.034897, 128.0], [165.983093, 15.0], [173.045395, 999.0], [174.048706, 64.0], [184.065704, 16.0], [194.832596, 16.0], [209.067001, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 131.0281 Da; putative annotation: N/A; putative formula: C8H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:202_p8_120min_VC_UR_Claudia_r1_DDA_NEG:scan:461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323904", "EXTRACTSCAN": "2365", "SCANS": "2365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-f389fe4dba91b2f32302"}, "peaks": [[85.029404, 21.0], [85.352798, 35.0], [85.362, 16.0], [88.821701, 19.0], [91.918503, 17.0], [91.934898, 16.0], [91.944504, 33.0], [91.959602, 33.0], [91.997597, 31.0], [92.010498, 18.0], [92.016403, 19.0], [92.026299, 21.0], [92.040497, 23.0], [92.045898, 16.0], [92.065102, 19.0], [92.089699, 15.0], [92.106903, 19.0], [101.0243, 40.0], [113.024498, 131.0], [128.412003, 30.0], [128.421402, 19.0], [128.435699, 15.0], [128.477097, 24.0], [128.523499, 24.0], [131.034897, 58.0], [143.107101, 18.0], [148.039902, 36.0], [157.012497, 16.0], [160.040207, 80.0], [163.025696, 17.0], [175.0242, 76.0], [191.809692, 24.0], [191.824997, 21.0], [191.854904, 23.0], [191.872498, 23.0], [191.886703, 22.0], [191.917603, 15.0], [191.959503, 28.0], [191.983093, 27.0], [192.005096, 22.0], [192.067093, 15.0], [192.085495, 15.0], [192.127304, 16.0], [193.035004, 999.0], [200.738495, 31.0], [207.804596, 17.0], [263.004608, 21.0], [283.852386, 47.0], [306.062286, 29.0], [317.448792, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 186.1172 Da; putative annotation: N/A; putative formula: C10H19OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060042:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323905", "EXTRACTSCAN": "2366", "SCANS": "2366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-a8b31a3cf180c09fc8f7"}, "peaks": [[113.024399, 138.0], [131.034897, 43.0], [131.4104, 11.0], [131.459793, 13.0], [131.473297, 14.0], [131.482101, 28.0], [131.495193, 17.0], [131.501907, 32.0], [163.024796, 15.0], [175.024597, 175.0], [193.035095, 999.0], [203.128601, 477.0], [360.119507, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 321.0992 Da; putative annotation: N/A; putative formula: C13H16N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:3032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323906", "EXTRACTSCAN": "2367", "SCANS": "2367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-8b3f6d20d509d81367d9"}, "peaks": [[78.959801, 12.0], [211.000198, 19.0], [240.056, 25.0], [302.055115, 85.0], [320.067108, 88.0], [362.053314, 999.0], [683.124207, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 426.0813 Da; putative annotation: N/A; putative formula: C19H14N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323907", "EXTRACTSCAN": "2368", "SCANS": "2368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5709000000-9e82f468e0c7d37bb461"}, "peaks": [[59.014198, 138.0], [71.014099, 151.0], [89.024498, 349.0], [101.0252, 89.0], [113.024803, 84.0], [119.035103, 172.0], [142.968597, 36.0], [143.035004, 53.0], [160.672806, 33.0], [161.0466, 84.0], [179.057007, 236.0], [341.110199, 999.0], [472.102386, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin E1 (delta mass: 332.1999 Da; putative annotation: N/A; putative formula: C21H32O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std2_7_21:scan:2040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323908", "EXTRACTSCAN": "2369", "SCANS": "2369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0029000000-46d527f0a57c7f37ee70"}, "peaks": [[91.918297, 13.0], [113.097298, 17.0], [137.097397, 19.0], [161.024902, 14.0], [191.144302, 29.0], [209.119003, 20.0], [219.175095, 22.0], [221.1185, 28.0], [223.134201, 28.0], [235.134399, 292.0], [235.158096, 16.0], [249.151001, 11.0], [273.2229, 172.0], [293.139587, 10.0], [303.123291, 21.0], [317.212891, 999.0], [331.156403, 28.0], [331.191895, 340.0], [335.223511, 204.0], [337.126801, 13.0], [353.191986, 12.0], [353.2341, 192.0], [685.374817, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Dimethyluric acid; LC-tDDA; CE10 (delta mass: 178.4476 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S022:scan:9099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323909", "EXTRACTSCAN": "2370", "SCANS": "2370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-32857fecbc6ded330246"}, "peaks": [[110.036797, 78.0], [121.016701, 17.0], [123.007103, 26.0], [134.060898, 34.0], [136.037704, 26.0], [137.023193, 183.0], [138.024994, 38.0], [178.051804, 124.0], [179.054398, 27.0], [179.468002, 17.0], [180.029694, 548.0], [181.031601, 77.0], [182.038803, 11.0], [195.053604, 999.0], [196.057007, 145.0], [197.057098, 21.0], [369.071899, 13.0], [370.100708, 14.0], [373.112793, 34.0], [373.148102, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of m-Coumaric acid - 40.0 eV (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_T6:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323910", "EXTRACTSCAN": "2371", "SCANS": "2371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-9f4da64ca982908b909b"}, "peaks": [[50.9268, 11.0], [50.9524, 12.0], [52.7383, 12.0], [55.400501, 12.0], [58.769501, 13.0], [79.957901, 46.0], [91.056099, 59.0], [93.0355, 64.0], [117.036598, 23.0], [119.051498, 999.0], [119.060303, 32.0], [143.698303, 15.0], [163.027206, 18.0], [163.041199, 490.0], [163.055099, 15.0], [169.172806, 13.0], [242.997299, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 769.577 Da; putative annotation: N/A; putative formula: C50H71N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "938.628000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_50:scan:22905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323911", "EXTRACTSCAN": "2372", "SCANS": "2372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0200000091-4c8c12b7e7f077c792ea"}, "peaks": [[151.034195, 764.0], [152.296204, 55.0], [736.721497, 50.0], [776.0, 134.0], [887.720276, 121.0], [887.724976, 325.0], [891.620422, 231.0], [892.607483, 479.0], [892.621704, 404.0], [892.621704, 999.0], [892.626526, 509.0], [893.628296, 364.0], [938.816711, 389.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyluric acid (delta mass: 343.9633 Da; putative annotation: N/A; putative formula: C16H8O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 30 eV:scan:871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323912", "EXTRACTSCAN": "2373", "SCANS": "2373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-1900000000-ce008aed8b795150d1c9"}, "peaks": [[69.008797, 104.0], [83.0243, 110.0], [96.019699, 160.0], [110.0355, 34.0], [122.022102, 110.0], [123.006203, 18.0], [124.013702, 37.0], [137.021805, 14.0], [138.029999, 999.0], [139.031906, 58.0], [166.016205, 11.0], [181.0354, 713.0], [182.038193, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 78.4341 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S057:scan:19716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323913", "EXTRACTSCAN": "2374", "SCANS": "2374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-3379abbb083095934f0c"}, "peaks": [[115.0578, 116.0], [130.086899, 81.0], [130.100403, 14.0], [141.072098, 86.0], [142.075699, 23.0], [169.067307, 999.0], [170.068893, 185.0], [171.069595, 20.0], [241.141693, 24.0], [243.163406, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Cysteine-glutathione disulfide (delta mass: 260.0294 Da; putative annotation: N/A; putative formula: C9H4N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080950:Volunteer4_blood_4h_NEG:scan:566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323914", "EXTRACTSCAN": "2375", "SCANS": "2375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000900000-a83167114a2415a7f86b"}, "peaks": [[197.783707, 10.0], [197.785797, 11.0], [254.074295, 11.0], [254.077301, 14.0], [254.080399, 12.0], [272.082611, 21.0], [272.085999, 32.0], [272.089386, 33.0], [272.092804, 24.0], [272.096191, 11.0], [304.049896, 32.0], [304.053894, 68.0], [304.057892, 96.0], [304.06189, 96.0], [304.065887, 67.0], [304.069885, 30.0], [338.047791, 10.0], [407.058411, 11.0], [407.064697, 17.0], [407.070892, 18.0], [407.077087, 13.0], [425.047699, 17.0], [425.054413, 33.0], [425.061005, 236.0], [425.067596, 593.0], [425.074188, 924.0], [425.080902, 999.0], [425.087494, 760.0], [425.094086, 386.0], [425.100708, 105.0], [623.086426, 19.0], [623.098083, 31.0], [623.109924, 34.0], [623.121582, 27.0], [623.133423, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU057654 Sulfanilamide|4-aminobenzenesulfonamide (delta mass: 167.0561 Da; putative annotation: N/A; putative formula: C4H5N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_506:scan:6245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323915", "EXTRACTSCAN": "2376", "SCANS": "2376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-4ab73f0c274e81b86a57"}, "peaks": [[51.3013, 48.0], [51.321701, 51.0], [61.9701, 553.0], [63.961899, 283.0], [66.6362, 56.0], [77.965401, 184.0], [78.973099, 547.0], [79.980904, 999.0], [84.234901, 52.0], [93.960503, 262.0], [166.379898, 48.0], [171.023804, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 342.4911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000785:scan:1923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323916", "EXTRACTSCAN": "2377", "SCANS": "2377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3319000000-8b69f428957d040fa54e"}, "peaks": [[59.012402, 142.0], [61.9869, 13.0], [65.862999, 36.0], [71.012398, 32.0], [89.022903, 99.0], [94.923698, 45.0], [101.023102, 32.0], [113.022797, 21.0], [116.971497, 16.0], [119.033501, 44.0], [131.0336, 15.0], [143.034103, 24.0], [161.0448, 38.0], [179.055695, 184.0], [255.233795, 11.0], [258.930389, 11.0], [279.232788, 18.0], [281.248199, 39.0], [283.265289, 90.0], [341.108307, 999.0], [341.224792, 21.0], [593.125916, 104.0], [631.481628, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 456.1406 Da; putative annotation: N/A; putative formula: C21H16N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_F1-F12_NEG:scan:3816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323917", "EXTRACTSCAN": "2378", "SCANS": "2378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910000000-74d44f97215580738d7d"}, "peaks": [[57.688599, 16.0], [60.742298, 15.0], [64.068001, 17.0], [67.664902, 16.0], [67.715897, 18.0], [92.757401, 19.0], [109.029404, 35.0], [118.999702, 16.0], [119.477798, 17.0], [123.045097, 37.0], [135.861603, 17.0], [146.938797, 20.0], [151.039398, 999.0], [152.043396, 22.0], [158.626801, 17.0], [169.050003, 459.0], [173.518204, 150.0], [173.527802, 158.0], [176.291702, 18.0], [190.929398, 35.0], [193.049896, 123.0], [218.869904, 67.0], [255.067596, 154.0], [262.858887, 26.0], [273.077209, 27.0], [296.541901, 20.0], [303.085999, 197.0], [319.622894, 17.0], [323.521912, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-U - 40.0 eV (delta mass: 260.1397 Da; putative annotation: N/A; putative formula: C10H21N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323918", "EXTRACTSCAN": "2379", "SCANS": "2379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-4900000000-6b1f4ef4e72cfbb5becf"}, "peaks": [[59.013599, 75.0], [60.394402, 58.0], [66.699799, 49.0], [69.009201, 253.0], [69.143402, 57.0], [77.422501, 61.0], [79.957603, 281.0], [83.025597, 128.0], [88.940002, 63.0], [91.994797, 82.0], [94.981201, 110.0], [96.020897, 90.0], [111.638298, 59.0], [122.038696, 108.0], [136.053802, 450.0], [137.062302, 71.0], [138.031799, 479.0], [149.073303, 61.0], [158.385193, 67.0], [178.975403, 73.0], [181.037903, 999.0], [201.072998, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 488.1039 Da; putative annotation: N/A; putative formula: C18H16N8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "700.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323919", "EXTRACTSCAN": "2380", "SCANS": "2380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3090100000-29fe9997d41a69dbcfcf"}, "peaks": [[79.956703, 221.0], [80.9646, 232.0], [92.049797, 11.0], [92.083199, 14.0], [132.045303, 66.0], [212.002304, 999.0], [213.005402, 80.0], [213.999405, 11.0], [229.994003, 22.0], [291.961792, 37.0], [345.035492, 17.0], [425.011993, 95.0], [426.015808, 21.0], [460.078003, 21.0], [470.070587, 39.0], [540.0354, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 364.1002 Da; putative annotation: N/A; putative formula: C27H12N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run233:scan:5304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323920", "EXTRACTSCAN": "2381", "SCANS": "2381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9400050000-860201d12462c144a849"}, "peaks": [[55.018101, 23.0], [57.033901, 41.0], [58.005299, 11.0], [59.013199, 281.0], [67.018402, 44.0], [68.997498, 15.0], [69.033897, 18.0], [71.013298, 321.0], [72.9925, 15.0], [73.0289, 30.0], [83.013298, 54.0], [85.029099, 346.0], [87.0084, 108.0], [89.024101, 107.0], [95.013702, 37.0], [97.029297, 34.0], [99.0084, 20.0], [100.016403, 11.0], [101.0243, 87.0], [111.008698, 43.0], [113.024399, 285.0], [115.039597, 12.0], [129.019394, 15.0], [131.035095, 18.0], [133.050598, 15.0], [139.003601, 13.0], [151.049896, 15.0], [151.061203, 200.0], [157.013901, 16.0], [173.045303, 51.0], [189.039703, 18.0], [205.071701, 11.0], [215.055099, 10.0], [265.092194, 72.0], [283.103912, 23.0], [325.112915, 14.0], [397.136108, 21.0], [455.139404, 50.0], [473.151703, 54.0], [483.139893, 10.0], [515.161377, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 43.9904 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323921", "EXTRACTSCAN": "2382", "SCANS": "2382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1490000000-cd2b9732d98c2f332f2a"}, "peaks": [[47.863998, 26.0], [59.0536, 31.0], [67.481796, 29.0], [72.623199, 37.0], [78.216301, 33.0], [84.820099, 43.0], [88.151398, 29.0], [95.105103, 42.0], [97.685303, 42.0], [106.420097, 51.0], [117.040901, 32.0], [143.757507, 40.0], [155.125198, 43.0], [177.6978, 55.0], [183.078598, 33.0], [183.871994, 45.0], [185.645401, 46.0], [193.066498, 155.0], [195.046494, 247.0], [195.5354, 29.0], [196.046997, 49.0], [208.089905, 43.0], [209.059692, 101.0], [210.063507, 89.0], [210.161499, 62.0], [210.320801, 43.0], [211.075302, 999.0], [211.280396, 26.0], [212.078705, 163.0], [221.069702, 31.0], [255.145706, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 17199-29-0 CollisionEnergy:205060 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:1283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323922", "EXTRACTSCAN": "2383", "SCANS": "2383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0900000000-5f7f4b97e0ad6b02f516"}, "peaks": [[50.255001, 12.0], [50.862999, 10.0], [68.585197, 12.0], [70.345802, 18.0], [84.990402, 20.0], [91.018799, 36.0], [92.037903, 24.0], [92.040298, 17.0], [93.034599, 72.0], [106.042397, 93.0], [107.050301, 731.0], [108.021797, 77.0], [109.029503, 22.0], [121.029404, 155.0], [123.837898, 14.0], [130.096405, 14.0], [137.024307, 15.0], [141.612396, 14.0], [151.033707, 24.0], [151.0401, 999.0], [151.046402, 27.0], [163.781097, 14.0], [171.742004, 13.0], [173.022003, 95.0], [175.037704, 20.0], [219.027603, 54.0], [219.123901, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 82.0036 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:15-2:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323923", "EXTRACTSCAN": "2384", "SCANS": "2384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4090000000-8b5cb4b9baf9b6f34474"}, "peaks": [[79.957603, 233.0], [80.965302, 217.0], [96.960098, 85.0], [132.0457, 62.0], [212.002594, 999.0], [293.633911, 11.0], [294.140198, 13.0], [294.182892, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 178.0838 Da; putative annotation: N/A; putative formula: C7H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:3902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323924", "EXTRACTSCAN": "2385", "SCANS": "2385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9560000000-d2d09e601b0ca10d0956"}, "peaks": [[50.536098, 87.0], [53.142899, 85.0], [54.096699, 83.0], [59.013, 312.0], [71.013397, 412.0], [89.0242, 415.0], [91.436401, 86.0], [101.0243, 222.0], [113.025299, 117.0], [120.990799, 103.0], [151.467499, 113.0], [171.225098, 129.0], [179.056, 228.0], [297.119507, 999.0], [356.596313, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU035955 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 307.0818 Da; putative annotation: N/A; putative formula: C14H9N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:5508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323925", "EXTRACTSCAN": "2386", "SCANS": "2386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-d2085064091872c97839"}, "peaks": [[52.9165, 65.0], [67.039497, 60.0], [73.325897, 60.0], [92.050499, 466.0], [110.712898, 58.0], [120.082001, 71.0], [130.806107, 63.0], [144.081406, 75.0], [149.636093, 70.0], [173.624802, 54.0], [179.073898, 180.0], [179.086594, 382.0], [180.081802, 999.0], [192.081802, 888.0], [194.097595, 823.0], [196.113098, 739.0], [208.459396, 205.0], [347.612305, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 730.2287 Da; putative annotation: N/A; putative formula: C51H31N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1071.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_6gi_neg:scan:10923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323926", "EXTRACTSCAN": "2387", "SCANS": "2387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109000000-80fa77e0d98985432daf"}, "peaks": [[89.023201, 32.0], [92.216202, 39.0], [92.222702, 21.0], [101.023399, 19.0], [113.0233, 13.0], [119.034103, 23.0], [161.043793, 16.0], [179.054504, 98.0], [341.105499, 999.0], [387.110809, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 476.3467 Da; putative annotation: N/A; putative formula: C25H52N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096856_n:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323927", "EXTRACTSCAN": "2388", "SCANS": "2388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-6910000000-a4f041dc139703eea73f"}, "peaks": [[59.012402, 781.0], [64.962799, 107.0], [71.012199, 480.0], [72.991402, 148.0], [74.834602, 106.0], [78.591904, 124.0], [84.584702, 115.0], [89.023003, 999.0], [96.958801, 122.0], [101.022797, 419.0], [113.022598, 199.0], [113.095802, 128.0], [119.0336, 467.0], [121.028099, 148.0], [125.095901, 387.0], [127.256897, 122.0], [131.195694, 123.0], [143.034103, 170.0], [171.101807, 417.0], [174.954697, 369.0], [179.055298, 549.0], [187.096802, 300.0], [187.909897, 127.0], [209.117706, 805.0], [321.210907, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 328.3153 Da; putative annotation: N/A; putative formula: C14H36N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098398_n:scan:2218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323928", "EXTRACTSCAN": "2389", "SCANS": "2389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9813000000-6fb09205e7d3fd12703b"}, "peaks": [[54.708302, 191.0], [59.012299, 959.0], [62.664001, 212.0], [66.415604, 238.0], [71.012299, 555.0], [77.510597, 217.0], [79.955597, 237.0], [80.815002, 255.0], [83.7257, 231.0], [89.022903, 999.0], [91.978203, 274.0], [92.336403, 235.0], [96.346497, 241.0], [96.958397, 258.0], [101.022903, 531.0], [102.9561, 232.0], [113.023499, 540.0], [119.033798, 448.0], [125.096199, 676.0], [145.086197, 430.0], [152.447098, 245.0], [164.571198, 270.0], [179.055695, 339.0], [187.0979, 588.0], [199.006195, 458.0], [236.106293, 248.0], [243.935501, 246.0], [245.847702, 235.0], [307.194702, 327.0], [315.293396, 254.0], [327.317505, 302.0], [329.815002, 273.0], [339.201508, 475.0], [351.222809, 501.0], [497.762787, 314.0], [609.295715, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid (delta mass: 260.081 Da; putative annotation: N/A; putative formula: C14H8N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS882:FRAG_NEG_n:scan:3082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323929", "EXTRACTSCAN": "2390", "SCANS": "2390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9080000000-465dd63b6a357c24784a"}, "peaks": [[79.952698, 13.0], [79.9534, 22.0], [79.954102, 25.0], [79.954803, 70.0], [79.955399, 252.0], [79.9561, 573.0], [79.956802, 920.0], [79.957497, 999.0], [79.958199, 677.0], [79.958801, 351.0], [79.959503, 103.0], [79.960197, 31.0], [79.960899, 21.0], [79.961502, 15.0], [80.963699, 13.0], [80.964401, 24.0], [80.965103, 33.0], [80.965797, 26.0], [80.966499, 15.0], [106.978203, 15.0], [106.979202, 32.0], [106.980301, 51.0], [106.9813, 51.0], [106.982399, 32.0], [106.983398, 15.0], [193.061905, 10.0], [193.064407, 16.0], [193.067001, 14.0], [207.079498, 14.0], [207.082306, 12.0], [237.070297, 12.0], [237.073807, 16.0], [237.077301, 36.0], [237.080704, 128.0], [237.084198, 406.0], [237.087708, 722.0], [237.091095, 983.0], [237.094604, 810.0], [237.098007, 484.0], [237.101501, 183.0], [237.104996, 51.0], [237.108398, 18.0], [237.111893, 14.0], [497.149414, 21.0], [497.159912, 40.0], [497.170502, 59.0], [497.181, 53.0], [497.191498, 33.0], [497.201996, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 180.0414 Da; putative annotation: N/A; putative formula: C3H9N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323930", "EXTRACTSCAN": "2391", "SCANS": "2391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-e72c645dfa0c7cdf8357"}, "peaks": [[72.991699, 161.0], [109.027901, 26.0], [119.048798, 14.0], [123.0438, 51.0], [133.028305, 45.0], [134.035904, 12.0], [135.043793, 268.0], [135.054306, 11.0], [136.047104, 13.0], [151.038803, 20.0], [161.023193, 999.0], [162.026505, 26.0], [163.0392, 32.0], [167.033203, 23.0], [177.0186, 29.0], [179.033905, 198.0], [181.049805, 90.0], [193.049194, 10.0], [197.044601, 298.0], [219.065094, 11.0], [341.100311, 24.0], [359.076813, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 183.9729 Da; putative annotation: N/A; putative formula: C2N8O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:13528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323931", "EXTRACTSCAN": "2392", "SCANS": "2392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4709000000-5dfdb404ca5753d4efd8"}, "peaks": [[59.0126, 31.0], [71.012604, 67.0], [71.376503, 18.0], [76.2836, 17.0], [85.470596, 23.0], [89.023201, 219.0], [92.218002, 111.0], [93.955597, 20.0], [101.023201, 74.0], [113.023102, 68.0], [117.018097, 20.0], [119.033897, 150.0], [119.788002, 20.0], [143.033798, 39.0], [149.044601, 26.0], [154.973907, 86.0], [161.044403, 54.0], [179.054199, 301.0], [341.105713, 999.0], [341.139191, 18.0], [439.177399, 22.0], [504.122101, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 122.0382 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323932", "EXTRACTSCAN": "2393", "SCANS": "2393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-562fe2fcce9eb7e5103b"}, "peaks": [[67.019203, 13.0], [72.993401, 28.0], [85.0298, 208.0], [101.024803, 15.0], [111.0093, 999.0], [129.019897, 59.0], [154.999298, 204.0], [173.009903, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 82.0041 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:5337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323933", "EXTRACTSCAN": "2394", "SCANS": "2394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0190000000-a059a6f3268d6217f582"}, "peaks": [[150.017197, 68.0], [164.033203, 22.0], [166.048599, 83.0], [168.027603, 32.0], [192.028198, 46.0], [210.0383, 999.0], [292.041412, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 79.9592 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:9831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323934", "EXTRACTSCAN": "2395", "SCANS": "2395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-1209000000-1f4e7a46e8e92e44cd0b"}, "peaks": [[61.987999, 36.0], [64.2873, 26.0], [71.522797, 30.0], [76.468697, 31.0], [79.957001, 159.0], [96.959801, 38.0], [124.592003, 27.0], [146.938705, 54.0], [147.081406, 83.0], [149.060501, 200.0], [163.076401, 42.0], [190.927399, 33.0], [191.946304, 48.0], [255.876297, 28.0], [315.160706, 947.0], [395.118011, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 93.0545 Da; putative annotation: N/A; putative formula: C6H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_15LM_BESC-234-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run105:scan:4688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323935", "EXTRACTSCAN": "2396", "SCANS": "2396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3309000000-5a2dee6451407294d2e9"}, "peaks": [[59.013199, 53.0], [71.013397, 78.0], [89.0242, 229.0], [92.047302, 44.0], [101.024498, 67.0], [113.024498, 55.0], [119.035004, 99.0], [131.035095, 10.0], [143.035004, 18.0], [161.0457, 25.0], [179.056198, 130.0], [341.109009, 999.0], [434.16449, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 304.1309 Da; putative annotation: N/A; putative formula: C12H25N4O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323936", "EXTRACTSCAN": "2397", "SCANS": "2397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9212000000-0f39c2d6b01fb4da40c2"}, "peaks": [[59.012299, 774.0], [66.656898, 18.0], [71.008598, 26.0], [71.012299, 476.0], [72.991699, 19.0], [80.9636, 999.0], [85.027901, 82.0], [87.007103, 20.0], [89.022903, 813.0], [90.912903, 19.0], [97.763702, 19.0], [101.023003, 55.0], [105.069397, 40.0], [109.526497, 20.0], [113.022797, 94.0], [123.080101, 70.0], [131.033493, 63.0], [137.022903, 27.0], [137.059494, 48.0], [139.074905, 36.0], [148.490402, 19.0], [149.044006, 35.0], [149.059402, 43.0], [151.038803, 38.0], [152.046494, 40.0], [153.054703, 20.0], [157.086304, 25.0], [159.517899, 23.0], [167.069702, 85.0], [175.097198, 24.0], [191.509399, 20.0], [192.911606, 19.0], [206.878799, 19.0], [229.086304, 41.0], [244.110001, 143.0], [259.134399, 69.0], [274.122101, 26.0], [277.107605, 30.0], [277.142914, 19.0], [288.101501, 91.0], [289.145294, 30.0], [292.131592, 41.0], [303.089386, 29.0], [303.123505, 224.0], [307.155487, 41.0], [321.134308, 61.0], [333.134308, 615.0], [351.144714, 80.0], [469.304108, 20.0], [483.189606, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096906_n:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323937", "EXTRACTSCAN": "2398", "SCANS": "2398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2303900000-354e5663e1228a12f3a9"}, "peaks": [[59.012402, 51.0], [71.012398, 68.0], [73.027901, 28.0], [83.0121, 12.0], [85.027802, 28.0], [89.022903, 46.0], [99.007401, 18.0], [101.022903, 86.0], [113.023201, 45.0], [131.033707, 18.0], [153.018295, 22.0], [161.044907, 17.0], [165.091202, 182.0], [297.062714, 10.0], [327.145203, 374.0], [459.187714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 162.0318 Da; putative annotation: Caffeic acid; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:6946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323938", "EXTRACTSCAN": "2399", "SCANS": "2399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-90997613042753193dca"}, "peaks": [[59.012501, 20.0], [72.991798, 30.0], [75.007401, 252.0], [89.022903, 45.0], [92.926804, 21.0], [102.955498, 10.0], [117.018097, 16.0], [135.028702, 999.0], [135.043396, 87.0], [136.032196, 45.0], [136.047607, 12.0], [161.023697, 36.0], [179.034195, 55.0], [297.060303, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 460.1574 Da; putative annotation: Kelampayoside A; putative formula: C20H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096929_n:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323939", "EXTRACTSCAN": "2400", "SCANS": "2400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tr-9810000000-b02e672a527402979020"}, "peaks": [[54.541801, 85.0], [55.189701, 82.0], [59.012402, 502.0], [60.144299, 92.0], [63.727299, 96.0], [71.012299, 453.0], [84.268898, 120.0], [89.023003, 999.0], [95.776497, 94.0], [96.194801, 99.0], [101.023003, 259.0], [113.023201, 265.0], [119.033699, 156.0], [125.023201, 382.0], [131.070694, 106.0], [131.351807, 106.0], [133.283203, 110.0], [161.080704, 606.0], [177.313599, 119.0], [179.056107, 333.0], [184.699402, 114.0], [215.881302, 148.0], [237.464493, 114.0], [275.868713, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 57.9588 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:4186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323940", "EXTRACTSCAN": "2401", "SCANS": "2401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9400000000-8efa7236225731475574"}, "peaks": [[59.0126, 25.0], [59.013, 43.0], [59.0135, 55.0], [59.013901, 40.0], [59.014301, 21.0], [71.011902, 30.0], [71.012497, 87.0], [71.0131, 150.0], [71.013603, 198.0], [71.014198, 155.0], [71.014801, 90.0], [71.015297, 27.0], [72.992599, 26.0], [72.993202, 22.0], [89.022499, 20.0], [89.0233, 45.0], [89.024101, 73.0], [89.024902, 76.0], [89.025703, 49.0], [89.026497, 24.0], [92.923599, 23.0], [92.9245, 39.0], [92.925301, 117.0], [92.926201, 370.0], [92.927002, 693.0], [92.927902, 999.0], [92.928703, 890.0], [92.929604, 544.0], [92.930397, 225.0], [92.931297, 55.0], [101.022003, 28.0], [101.023003, 61.0], [101.023903, 97.0], [101.024902, 99.0], [101.025902, 65.0], [101.026802, 31.0], [102.954102, 27.0], [102.955101, 73.0], [102.9561, 123.0], [102.9571, 149.0], [102.958099, 108.0], [102.959099, 59.0], [151.054504, 24.0], [151.056305, 100.0], [151.058105, 261.0], [151.059799, 435.0], [151.0616, 513.0], [151.063293, 369.0], [151.065094, 203.0], [151.066895, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 57.8082 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:4453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323941", "EXTRACTSCAN": "2402", "SCANS": "2402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-bdbe4e4faa4c7e812df5"}, "peaks": [[59.0126, 37.0], [59.0131, 62.0], [59.0135, 72.0], [59.013901, 50.0], [71.0121, 81.0], [71.012604, 186.0], [71.013199, 303.0], [71.013802, 353.0], [71.014397, 249.0], [71.0149, 132.0], [72.992897, 36.0], [73.029099, 41.0], [73.029701, 39.0], [79.956703, 36.0], [79.957397, 39.0], [85.0289, 44.0], [85.029602, 56.0], [85.030403, 42.0], [89.022797, 49.0], [89.023598, 91.0], [89.024399, 131.0], [89.0252, 116.0], [89.026001, 70.0], [92.926399, 92.0], [92.927299, 160.0], [92.928101, 215.0], [92.928902, 173.0], [92.929802, 101.0], [101.022202, 55.0], [101.023201, 109.0], [101.0242, 163.0], [101.025101, 155.0], [101.0261, 96.0], [101.027, 42.0], [124.005096, 40.0], [124.006401, 68.0], [124.007698, 85.0], [124.009003, 63.0], [124.0103, 35.0], [163.060104, 49.0], [163.061996, 59.0], [163.063995, 43.0], [181.064697, 119.0], [181.067001, 388.0], [181.069305, 711.0], [181.071594, 999.0], [181.073898, 858.0], [181.076202, 520.0], [181.078598, 209.0], [181.080902, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eriocitrin CollisionEnergy:102040 (delta mass: 596.1669 Da; putative annotation: N/A; putative formula: C38H30O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1191.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3210:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323942", "EXTRACTSCAN": "2403", "SCANS": "2403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-0970040000-8ffa104e4decc978a4e7"}, "peaks": [[86.930397, 11.0], [125.027397, 26.0], [135.044098, 311.0], [151.003799, 874.0], [152.0056, 88.0], [153.018005, 15.0], [164.262695, 19.0], [169.014008, 17.0], [175.001205, 33.0], [193.015793, 15.0], [205.011307, 20.0], [211.033401, 16.0], [243.071198, 17.0], [287.056488, 999.0], [288.062408, 101.0], [293.041504, 13.0], [311.059113, 26.0], [324.29071, 12.0], [459.116608, 58.0], [577.138489, 12.0], [595.16803, 616.0], [596.170715, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 100.0516 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:1787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323943", "EXTRACTSCAN": "2404", "SCANS": "2404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-dc92c7ba007cb63e0d0c"}, "peaks": [[66.033401, 21.0], [69.465202, 14.0], [69.469299, 20.0], [94.028503, 48.0], [96.044098, 12.0], [96.958801, 20.0], [98.023499, 11.0], [107.036301, 15.0], [110.0233, 999.0], [111.007202, 28.0], [120.043999, 28.0], [122.023201, 51.0], [122.059799, 29.0], [123.080101, 11.0], [124.039101, 64.0], [148.075394, 21.0], [166.013, 15.0], [166.049896, 20.0], [166.086197, 27.0], [210.047302, 19.0], [210.076096, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 264.1724 Da; putative annotation: N/A; putative formula: C16H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:11419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323944", "EXTRACTSCAN": "2405", "SCANS": "2405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070l-9500000000-98d3c6ba2ac73263fcc6"}, "peaks": [[59.013302, 637.0], [61.987801, 212.0], [66.235001, 150.0], [68.513702, 134.0], [71.013496, 577.0], [72.725601, 138.0], [73.671303, 139.0], [75.287102, 126.0], [78.690399, 146.0], [89.0243, 999.0], [91.911499, 265.0], [91.914101, 393.0], [99.045303, 164.0], [101.024399, 334.0], [105.241997, 131.0], [107.050003, 139.0], [113.024696, 324.0], [119.035301, 184.0], [119.695297, 156.0], [124.878502, 176.0], [129.055603, 147.0], [147.250702, 135.0], [149.022903, 122.0], [161.045502, 184.0], [170.397995, 141.0], [179.056503, 279.0], [193.068497, 185.0], [223.465897, 160.0], [226.855499, 149.0], [327.217499, 358.0], [415.190399, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 80.0177 Da; putative annotation: N/A; putative formula: C5H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:3634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323945", "EXTRACTSCAN": "2406", "SCANS": "2406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9333000000-99dedc5c73ab129b259e"}, "peaks": [[78.959099, 372.0], [87.0401, 30.0], [96.9692, 999.0], [124.010803, 24.0], [138.9823, 83.0], [150.980499, 35.0], [158.924698, 168.0], [158.939102, 27.0], [168.996902, 28.0], [176.937698, 183.0], [204.991104, 41.0], [223.011002, 11.0], [241.014999, 408.0], [259.028992, 11.0], [320.97879, 76.0], [320.997803, 38.0], [338.986603, 478.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 149.0498 Da; putative annotation: N/A; putative formula: C7H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_05:scan:4182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323946", "EXTRACTSCAN": "2407", "SCANS": "2407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9500000000-bf9cdbf224946a3291db"}, "peaks": [[59.012299, 925.0], [59.091702, 73.0], [64.8778, 67.0], [66.332802, 71.0], [71.012299, 668.0], [83.571602, 76.0], [89.022598, 852.0], [89.487396, 71.0], [100.830498, 62.0], [101.022598, 131.0], [113.0224, 268.0], [139.381393, 70.0], [148.042007, 999.0], [172.810196, 66.0], [179.054794, 95.0], [229.688904, 63.0], [234.133606, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 106.0383 Da; putative annotation: N/A; putative formula: C2H6N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323947", "EXTRACTSCAN": "2408", "SCANS": "2408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2920000000-438bcd0557104f4f3ff8"}, "peaks": [[59.012699, 41.0], [59.045399, 21.0], [59.749199, 22.0], [71.013, 50.0], [74.023903, 28.0], [78.958, 119.0], [85.039703, 162.0], [87.007896, 21.0], [89.023499, 36.0], [94.0289, 25.0], [96.968697, 39.0], [98.060204, 27.0], [112.039497, 56.0], [113.035103, 33.0], [119.049599, 77.0], [129.054794, 39.0], [134.059601, 26.0], [141.065994, 309.0], [154.951202, 26.0], [159.029205, 19.0], [174.055801, 32.0], [175.059097, 44.0], [176.072006, 66.0], [182.180206, 20.0], [184.071701, 129.0], [185.056305, 999.0], [185.074799, 114.0], [191.083496, 68.0], [196.287399, 24.0], [203.056305, 24.0], [218.081604, 43.0], [219.078506, 37.0], [247.082001, 25.0], [247.107697, 106.0], [291.097992, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 206.1316 Da; putative annotation: N/A; putative formula: C13H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323948", "EXTRACTSCAN": "2409", "SCANS": "2409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9820000000-78bd35ebe3cbe3b636d9"}, "peaks": [[50.097401, 116.0], [59.012699, 737.0], [61.9874, 238.0], [64.221298, 131.0], [71.012901, 717.0], [72.774803, 113.0], [73.028297, 218.0], [80.716499, 120.0], [85.028503, 156.0], [86.015099, 113.0], [87.008003, 139.0], [89.023201, 684.0], [90.720001, 113.0], [97.028999, 162.0], [98.887802, 119.0], [101.023399, 999.0], [113.023201, 403.0], [119.033501, 327.0], [131.751099, 128.0], [143.035004, 125.0], [146.746994, 108.0], [152.083893, 279.0], [153.091202, 619.0], [161.0448, 426.0], [177.249496, 119.0], [180.570694, 123.0], [205.122406, 427.0], [218.900208, 118.0], [221.066299, 175.0], [223.133102, 167.0], [265.068512, 131.0], [306.198303, 135.0], [385.247589, 167.0], [463.991089, 139.0], [547.235474, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 181.0739 Da; putative annotation: N/A; putative formula: C9H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Fa:scan:649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323949", "EXTRACTSCAN": "2410", "SCANS": "2410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3910000000-9854ff55f4d36e4a4002"}, "peaks": [[57.033699, 71.0], [59.0131, 221.0], [71.013298, 143.0], [72.992401, 23.0], [75.008301, 119.0], [84.0448, 27.0], [85.029099, 999.0], [86.032204, 28.0], [87.008301, 77.0], [95.013702, 144.0], [99.008598, 176.0], [103.003098, 70.0], [110.006699, 81.0], [113.024498, 855.0], [115.003304, 66.0], [115.0401, 42.0], [117.0196, 85.0], [122.024803, 27.0], [123.0326, 21.0], [124.007401, 43.0], [128.017593, 337.0], [128.034805, 92.0], [129.019608, 120.0], [134.061096, 52.0], [135.044693, 48.0], [138.056198, 789.0], [147.029297, 48.0], [153.018997, 44.0], [159.066101, 57.0], [162.023407, 46.0], [165.042496, 21.0], [175.025101, 117.0], [178.050903, 232.0], [179.0354, 109.0], [180.066803, 781.0], [181.048401, 66.0], [181.069702, 24.0], [191.019699, 155.0], [195.066101, 57.0], [197.021896, 104.0], [209.030502, 343.0], [210.033295, 51.0], [215.023895, 179.0], [228.069901, 281.0], [287.148407, 27.0], [289.164795, 76.0], [295.085602, 49.0], [320.079895, 44.0], [339.075989, 309.0], [356.098206, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10,12-Dihydroxy-5-methyl-2,3,4,5-tetrahydro-1aH-oxireno[h][3]benzoxacyclododecine-7,13(8H,13aH)-dione (delta mass: 921.013 Da; putative annotation: N/A; putative formula: C65H128N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1226.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8466:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323950", "EXTRACTSCAN": "2411", "SCANS": "2411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0809000000-945b26e9ea08c36171e8"}, "peaks": [[94.304604, 12.0], [121.030296, 15.0], [133.030899, 17.0], [148.017899, 16.0], [149.022598, 12.0], [154.980392, 10.0], [161.022705, 75.0], [162.031296, 38.0], [163.039001, 189.0], [181.010895, 11.0], [189.019302, 636.0], [190.022705, 25.0], [192.003799, 14.0], [195.030197, 16.0], [201.014801, 11.0], [207.031906, 12.0], [261.114197, 19.0], [277.111115, 57.0], [305.102905, 999.0], [306.10611, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 161.8951 Da; putative annotation: N/A; putative formula: H-2N4O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.951000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323951", "EXTRACTSCAN": "2412", "SCANS": "2412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9400000000-2a7afc02007163c741bd"}, "peaks": [[55.018902, 27.0], [57.034599, 24.0], [58.0061, 59.0], [59.006699, 17.0], [59.013901, 999.0], [59.023102, 11.0], [71.014, 644.0], [72.993202, 58.0], [73.029602, 14.0], [83.013901, 19.0], [85.029602, 75.0], [87.008904, 36.0], [89.011299, 11.0], [89.024597, 765.0], [95.014, 28.0], [101.024498, 277.0], [113.024498, 221.0], [119.035103, 321.0], [125.025002, 11.0], [131.035004, 45.0], [143.035004, 80.0], [149.045807, 33.0], [161.045593, 91.0], [179.050598, 261.0], [341.062286, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 208.0046 Da; putative annotation: N/A; putative formula: C6H8O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323952", "EXTRACTSCAN": "2413", "SCANS": "2413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-9604000000-437ffe93bf080ceb5012"}, "peaks": [[55.019199, 23.0], [55.183701, 14.0], [58.005901, 49.0], [59.013901, 784.0], [71.014, 628.0], [72.993103, 73.0], [85.029404, 86.0], [87.008598, 30.0], [89.024597, 509.0], [89.030899, 23.0], [95.013901, 20.0], [101.024498, 225.0], [113.0243, 142.0], [114.055901, 35.0], [119.035103, 250.0], [131.0354, 31.0], [143.0354, 106.0], [148.770798, 16.0], [149.0457, 41.0], [161.045593, 101.0], [179.050797, 493.0], [182.040894, 24.0], [183.256699, 18.0], [186.218903, 19.0], [304.802185, 20.0], [341.062286, 999.0], [341.099915, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.0338 Da; putative annotation: N/A; putative formula: C11H16O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323953", "EXTRACTSCAN": "2414", "SCANS": "2414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9600010000-e53d063ac245ee26a325"}, "peaks": [[55.019001, 48.0], [57.034698, 85.0], [58.0061, 68.0], [59.013901, 782.0], [71.009499, 42.0], [71.014, 999.0], [72.993202, 107.0], [73.029999, 32.0], [83.013901, 43.0], [85.029701, 420.0], [87.008698, 60.0], [89.024597, 763.0], [92.758003, 23.0], [95.014099, 140.0], [99.009201, 30.0], [101.024498, 258.0], [113.024498, 921.0], [119.034897, 207.0], [131.0354, 70.0], [143.034897, 150.0], [144.866104, 21.0], [149.045502, 47.0], [161.045593, 348.0], [174.121704, 20.0], [178.748306, 20.0], [179.050598, 470.0], [275.037811, 34.0], [304.815308, 26.0], [323.056488, 35.0], [341.062195, 168.0], [503.025909, 19.0], [503.089996, 562.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 140.0044 Da; putative annotation: N/A; putative formula: C5H4N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE15:scan:4467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323954", "EXTRACTSCAN": "2415", "SCANS": "2415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-996293a5c397a7a22701"}, "peaks": [[113.017799, 221.0], [119.050301, 12.0], [131.037598, 69.0], [145.029404, 12.0], [146.061096, 999.0], [175.975601, 15.0], [252.077805, 64.0], [286.065613, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 238.1204 Da; putative annotation: N/A; putative formula: C13H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:10443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323955", "EXTRACTSCAN": "2416", "SCANS": "2416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9620000000-8282a4d3b2bc7715fac4"}, "peaks": [[53.780998, 55.0], [53.8279, 51.0], [54.432499, 47.0], [55.0812, 52.0], [58.5807, 59.0], [59.0131, 649.0], [61.987701, 183.0], [64.282402, 60.0], [71.013298, 427.0], [75.715797, 60.0], [83.050102, 84.0], [83.683998, 57.0], [87.044899, 79.0], [87.500099, 66.0], [87.543404, 67.0], [89.024101, 999.0], [91.913002, 135.0], [99.044998, 111.0], [101.0243, 334.0], [105.257797, 60.0], [113.024399, 234.0], [113.060699, 144.0], [116.193901, 80.0], [119.034798, 448.0], [130.2957, 77.0], [134.983307, 63.0], [138.916794, 72.0], [145.529099, 70.0], [148.326401, 69.0], [159.262604, 65.0], [161.097107, 261.0], [183.138901, 221.0], [195.286499, 63.0], [195.720703, 66.0], [205.1987, 67.0], [224.656403, 82.0], [227.128998, 291.0], [237.112793, 331.0], [238.115799, 113.0], [269.359894, 66.0], [300.997498, 100.0], [310.122894, 65.0], [313.743713, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 294.0534 Da; putative annotation: N/A; putative formula: C9H16N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_50NEG:scan:5666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323956", "EXTRACTSCAN": "2417", "SCANS": "2417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910100000-7d1e6506864230c0bf22"}, "peaks": [[118.0308, 60.0], [140.0728, 18.0], [142.070908, 272.0], [173.0737, 11.0], [181.078796, 32.0], [186.061295, 999.0], [205.046204, 18.0], [225.069397, 22.0], [231.062103, 27.0], [247.0578, 32.0], [259.057404, 89.0], [283.268188, 14.0], [293.045593, 62.0], [390.136505, 21.0], [402.136902, 18.0], [436.123413, 31.0], [480.114594, 93.0], [480.280914, 10.0], [480.348999, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoethyl phthalate (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_159NEG:scan:4986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323957", "EXTRACTSCAN": "2418", "SCANS": "2418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-5c454cfc5cabef2ff88c"}, "peaks": [[77.039902, 17.0], [84.991203, 45.0], [102.934097, 20.0], [105.035202, 14.0], [113.022499, 38.0], [119.050903, 28.0], [121.030296, 220.0], [121.066597, 135.0], [128.3414, 11.0], [144.081604, 10.0], [147.009598, 54.0], [149.061707, 85.0], [161.016403, 35.0], [162.024597, 75.0], [182.030899, 26.0], [193.052002, 999.0], [261.017212, 129.0], [261.040985, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 627.9852 Da; putative annotation: N/A; putative formula: C24H20O12S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:8181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323958", "EXTRACTSCAN": "2419", "SCANS": "2419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1479200000-9e1cf2cb1513145fd322"}, "peaks": [[59.0131, 31.0], [71.013199, 25.0], [83.049797, 112.0], [89.024002, 34.0], [91.912498, 10.0], [109.029404, 38.0], [121.029404, 168.0], [123.008797, 25.0], [125.0242, 49.0], [147.045105, 69.0], [159.044998, 14.0], [166.998398, 24.0], [169.014206, 103.0], [177.055496, 35.0], [179.034897, 12.0], [179.071198, 64.0], [191.035095, 45.0], [205.051102, 18.0], [205.086899, 549.0], [205.096802, 15.0], [206.090195, 59.0], [221.009903, 10.0], [221.045105, 12.0], [233.009506, 13.0], [235.024399, 35.0], [249.039795, 42.0], [259.996185, 19.0], [261.003906, 120.0], [262.007812, 16.0], [293.030396, 31.0], [300.998596, 11.0], [327.12381, 999.0], [327.144501, 19.0], [328.127411, 147.0], [477.104492, 11.0], [477.141388, 10.0], [477.1763, 200.0], [478.180298, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-monophosphate (delta mass: 200.0161 Da; putative annotation: N/A; putative formula: C9H4N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:3500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323959", "EXTRACTSCAN": "2420", "SCANS": "2420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009000000-1199f3b855f2afcbe464"}, "peaks": [[78.959297, 26.0], [96.971802, 20.0], [323.034088, 999.0], [347.040894, 67.0], [347.067902, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 230.0441 Da; putative annotation: N/A; putative formula: C10H6N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:2158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323960", "EXTRACTSCAN": "2421", "SCANS": "2421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3090000000-9dc2770b4f7c16e943d2"}, "peaks": [[78.958702, 35.0], [96.969597, 403.0], [101.022797, 22.0], [138.976105, 15.0], [168.992294, 41.0], [211.003906, 64.0], [229.012299, 195.0], [241.009796, 25.0], [259.022614, 999.0], [489.041412, 63.0], [489.069397, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.alpha.'-Trehalose 6-phosphate (delta mass: 162.0502 Da; putative annotation: N/A; putative formula: C10H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2Ra_neg:scan:15161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323961", "EXTRACTSCAN": "2422", "SCANS": "2422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4110910000-bd31c5473c47cdedab25"}, "peaks": [[65.6679, 13.0], [67.5923, 16.0], [70.973396, 13.0], [78.958, 390.0], [83.886002, 17.0], [93.353104, 14.0], [96.968803, 47.0], [103.260803, 17.0], [103.384102, 15.0], [112.984596, 50.0], [159.474304, 16.0], [160.396896, 17.0], [241.010803, 155.0], [270.452911, 18.0], [403.061798, 28.0], [421.072815, 999.0], [583.126282, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 46.0628 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:11199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323962", "EXTRACTSCAN": "2423", "SCANS": "2423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-5961000000-7263d60fff4064acf44d"}, "peaks": [[64.207298, 11.0], [83.013298, 12.0], [83.049797, 771.0], [84.0532, 29.0], [85.028999, 14.0], [91.913902, 14.0], [93.034401, 25.0], [95.049896, 24.0], [109.029404, 147.0], [110.032898, 10.0], [113.060997, 10.0], [121.066101, 10.0], [124.109596, 13.0], [125.060799, 11.0], [151.039993, 34.0], [155.990799, 10.0], [161.060898, 18.0], [163.113098, 13.0], [165.128403, 14.0], [171.102997, 54.0], [185.118301, 52.0], [189.091995, 999.0], [190.079895, 11.0], [190.095306, 171.0], [197.117996, 19.0], [199.134094, 13.0], [201.113403, 53.0], [209.118195, 401.0], [209.128098, 21.0], [210.121399, 46.0], [211.134399, 22.0], [219.066299, 39.0], [227.128693, 109.0], [235.133194, 12.0], [237.150497, 19.0], [239.1297, 11.0], [250.395798, 11.0], [255.160507, 16.0], [265.144714, 25.0], [295.133698, 309.0], [295.150909, 10.0], [296.137299, 99.0], [297.207611, 14.0], [305.176086, 34.0], [306.178986, 14.0], [323.185791, 60.0], [325.201691, 12.0], [341.028992, 13.0], [341.101593, 66.0], [341.197205, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dAMP CollisionEnergy:102040 (delta mass: 173.9653 Da; putative annotation: N/A; putative formula: C4H3N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_G:scan:3744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323963", "EXTRACTSCAN": "2424", "SCANS": "2424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005a-7904000000-cd574f421219d097cf12"}, "peaks": [[61.9869, 12.0], [78.957603, 999.0], [88.986397, 51.0], [96.968201, 168.0], [101.0028, 11.0], [119.015701, 12.0], [134.045898, 448.0], [176.994904, 221.0], [195.005798, 747.0], [250.015594, 11.0], [330.061005, 694.0], [331.063995, 21.0], [358.951691, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosamine 6-phosphate (delta mass: 173.9616 Da; putative annotation: N/A; putative formula: C5H2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_A:scan:3538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323964", "EXTRACTSCAN": "2425", "SCANS": "2425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9350400000-d045ffb088296b28777c"}, "peaks": [[52.315601, 12.0], [56.7099, 11.0], [59.012501, 16.0], [61.987, 13.0], [72.074997, 36.0], [72.0784, 19.0], [78.957603, 251.0], [83.060303, 20.0], [94.979401, 20.0], [96.934998, 15.0], [96.968201, 999.0], [118.991096, 20.0], [119.015701, 148.0], [129.482697, 13.0], [130.481094, 13.0], [146.177399, 12.0], [153.0186, 19.0], [168.972702, 14.0], [175.042496, 20.0], [199.0009, 257.0], [203.921402, 16.0], [222.195206, 18.0], [240.026993, 234.0], [241.7686, 14.0], [256.215088, 25.0], [258.038696, 514.0], [258.066315, 17.0], [344.472809, 15.0], [396.251099, 19.0], [402.228699, 17.0], [413.270691, 101.0], [413.825012, 273.0], [414.254913, 100.0], [414.823486, 116.0], [430.973999, 83.0], [431.278198, 20.0], [432.263306, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Anserine; LC-tDDA; CE10 (delta mass: 240.1226 Da; putative annotation: N/A; putative formula: C10H16N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_E:scan:2313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323965", "EXTRACTSCAN": "2426", "SCANS": "2426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-1890000000-69aa6d7b007d74c1c58b"}, "peaks": [[58.0284, 98.0], [59.012402, 23.0], [87.054901, 62.0], [116.927299, 26.0], [119.015701, 28.0], [151.049805, 12.0], [166.097702, 191.0], [168.076996, 709.0], [195.124603, 49.0], [239.115005, 999.0], [240.1185, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_QC_02:scan:3168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323966", "EXTRACTSCAN": "2427", "SCANS": "2427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1209300000-8aaaebb410e66fe0165c"}, "peaks": [[59.014702, 105.0], [71.012299, 23.0], [80.915604, 17.0], [81.032402, 11.0], [89.0233, 107.0], [101.023903, 31.0], [113.023499, 29.0], [119.035103, 40.0], [143.038605, 44.0], [148.041, 15.0], [161.046402, 23.0], [165.018005, 16.0], [179.056, 119.0], [183.026398, 17.0], [243.039597, 19.0], [279.109192, 46.0], [335.140015, 56.0], [341.080811, 23.0], [341.106812, 999.0], [363.088593, 117.0], [377.157013, 24.0], [379.139191, 36.0], [391.135712, 12.0], [423.085907, 51.0], [423.113586, 126.0], [423.151001, 284.0], [423.220612, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 97.9734 Da; putative annotation: N/A; putative formula: C4H3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323967", "EXTRACTSCAN": "2428", "SCANS": "2428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-6931000000-df61fe4bf7a188abb6b2"}, "peaks": [[59.012199, 23.0], [71.012398, 12.0], [78.957497, 180.0], [79.955704, 13.0], [84.0439, 96.0], [87.007202, 999.0], [89.022598, 29.0], [96.952003, 15.0], [96.958397, 91.0], [96.967796, 527.0], [98.059402, 36.0], [100.038902, 14.0], [101.022697, 51.0], [102.054398, 25.0], [119.033302, 52.0], [124.0056, 818.0], [124.989899, 62.0], [125.008499, 13.0], [128.0336, 114.0], [139.982498, 15.0], [145.059998, 25.0], [146.044006, 630.0], [152.993896, 301.0], [154.926102, 12.0], [162.020996, 25.0], [166.015701, 204.0], [168.988693, 25.0], [170.0439, 196.0], [171.004303, 16.0], [188.053802, 12.0], [196.026398, 29.0], [198.999893, 15.0], [200.054596, 116.0], [218.008301, 28.0], [218.064697, 168.0], [218.084702, 13.0], [243.025604, 26.0], [243.964294, 33.0], [252.053604, 56.0], [257.111908, 12.0], [259.020813, 216.0], [260.077911, 12.0], [271.001801, 19.0], [285.975586, 21.0], [286.0578, 210.0], [290.086487, 75.0], [308.096497, 449.0], [309.088806, 15.0], [406.015015, 63.0], [406.0672, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (delta mass: 666.4006 Da; putative annotation: N/A; putative formula: C38H50N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1345.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:8883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323968", "EXTRACTSCAN": "2429", "SCANS": "2429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000029000-36ed20bd044b2d67a55b"}, "peaks": [[437.305603, 14.0], [455.315887, 64.0], [456.312195, 11.0], [499.303986, 17.0], [517.316528, 262.0], [518.320618, 34.0], [559.327026, 53.0], [679.369812, 999.0], [680.372986, 142.0], [1183.709106, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 130.0634 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0133:scan:2967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323969", "EXTRACTSCAN": "2430", "SCANS": "2430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1891100000-493abd82b23dd64733d8"}, "peaks": [[78.918503, 64.0], [80.916298, 68.0], [96.959602, 25.0], [107.050102, 45.0], [121.029503, 149.0], [125.097397, 11.0], [126.904404, 11.0], [127.112801, 237.0], [129.128693, 15.0], [134.037292, 525.0], [134.047806, 16.0], [135.045197, 30.0], [147.009003, 37.0], [152.995895, 21.0], [177.093307, 13.0], [205.159698, 33.0], [231.138, 10.0], [233.154495, 72.0], [277.144592, 999.0], [291.161896, 10.0], [316.753601, 19.0], [331.230194, 12.0], [335.002289, 12.0], [335.046204, 20.0], [339.202789, 12.0], [345.282593, 14.0], [363.08139, 12.0], [363.256592, 13.0], [363.292786, 38.0], [370.977814, 54.0], [375.2146, 12.0], [389.270386, 19.0], [407.076813, 16.0], [407.239502, 93.0], [407.281097, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2,6-dihydroxyphenyl)-4-hydroxy-6-methyl-3H-2-benzofuran-1-one (delta mass: 272.0636 Da; putative annotation: N/A; putative formula: C12H17O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_BA9_01_3251:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323970", "EXTRACTSCAN": "2431", "SCANS": "2431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-ce8bb53bc982e9e36ed5"}, "peaks": [[109.031403, 72.0], [159.041199, 29.0], [161.020004, 15.0], [183.084702, 43.0], [209.060303, 30.0], [225.056396, 15.0], [227.071701, 140.0], [271.062012, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7'-Dihydroxy-2,2'-dioxo-2H,2'H-[8,8'-bichromen]-7-yl hexopyranoside (delta mass: 500.0889 Da; putative annotation: N/A; putative formula: C23H20N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3216:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323971", "EXTRACTSCAN": "2432", "SCANS": "2432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0025910000-3b988392bd366c0b7f13"}, "peaks": [[291.032013, 160.0], [292.036987, 80.0], [293.042206, 24.0], [295.022797, 16.0], [296.032104, 29.0], [308.037109, 15.0], [319.024811, 185.0], [324.028503, 10.0], [336.0289, 215.0], [337.035706, 161.0], [499.088715, 999.0], [500.092499, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309237 Quercetin 3-(6''-acetylglucoside) (delta mass: 506.1025 Da; putative annotation: N/A; putative formula: C21H23N4O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1011.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_RC10_01_3168:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323972", "EXTRACTSCAN": "2433", "SCANS": "2433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0019070000-19f4b59cd81c84ab0ccc"}, "peaks": [[151.003006, 48.0], [179.000793, 17.0], [243.028, 40.0], [255.031006, 51.0], [271.026215, 113.0], [272.035797, 25.0], [300.028015, 999.0], [301.035187, 387.0], [302.0401, 34.0], [463.082306, 21.0], [464.084412, 11.0], [505.097992, 946.0], [506.101593, 157.0], [507.11319, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 346.1345 Da; putative annotation: N/A; putative formula: C20H19N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_GG11_01_3062:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323973", "EXTRACTSCAN": "2434", "SCANS": "2434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0309000000-2582c88d7454fc7255c2"}, "peaks": [[109.028, 18.0], [121.029297, 61.0], [165.054306, 235.0], [179.070801, 89.0], [223.096497, 42.0], [345.134003, 999.0], [346.135986, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine (delta mass: 97.9283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:2393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323974", "EXTRACTSCAN": "2435", "SCANS": "2435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-57fbde7bf14ccc4aa7ff"}, "peaks": [[57.033401, 12.0], [59.012501, 37.0], [71.012604, 19.0], [79.956001, 188.0], [80.963799, 41.0], [84.007896, 12.0], [93.033096, 12.0], [96.958504, 41.0], [99.9245, 16.0], [100.932297, 12.0], [106.979599, 14.0], [108.031601, 46.0], [111.043701, 11.0], [112.038803, 13.0], [113.005402, 20.0], [115.919403, 19.0], [116.927399, 20.0], [117.054802, 16.0], [118.923103, 17.0], [118.940697, 20.0], [122.036003, 71.0], [123.0448, 10.0], [123.055199, 46.0], [124.006104, 55.0], [135.044006, 119.0], [136.047394, 11.0], [139.013702, 21.0], [151.025299, 11.0], [151.050201, 12.0], [152.070602, 999.0], [153.074097, 87.0], [162.018295, 15.0], [163.038696, 15.0], [179.034195, 174.0], [180.037292, 19.0], [214.9142, 21.0], [216.989899, 14.0], [232.028397, 170.0], [233.031494, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 328.2031 Da; putative annotation: N/A; putative formula: C15H29N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:5539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323975", "EXTRACTSCAN": "2436", "SCANS": "2436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-00684331a608471023dc"}, "peaks": [[59.013599, 76.0], [71.013702, 78.0], [72.992996, 193.0], [73.029503, 32.0], [85.029297, 43.0], [87.008499, 12.0], [89.024399, 113.0], [92.063698, 12.0], [95.013496, 12.0], [96.959999, 55.0], [99.045303, 29.0], [100.040298, 13.0], [101.024399, 72.0], [103.003601, 150.0], [113.024498, 234.0], [127.051102, 22.0], [129.019699, 32.0], [131.035004, 111.0], [133.014099, 32.0], [143.046005, 12.0], [144.030304, 15.0], [157.014603, 45.0], [163.024902, 22.0], [171.041199, 130.0], [175.025101, 48.0], [193.035294, 999.0], [231.050995, 16.0], [245.065796, 11.0], [246.075699, 14.0], [260.053894, 13.0], [286.603394, 13.0], [287.612488, 13.0], [288.620514, 27.0], [295.608704, 10.0], [296.617004, 55.0], [423.147705, 22.0], [441.160797, 83.0], [441.220001, 10.0], [447.23819, 10.0], [453.238403, 17.0], [491.225098, 10.0], [503.222809, 18.0], [521.238281, 175.0], [521.350891, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 263.0993 Da; putative annotation: N/A; putative formula: C14H19NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323976", "EXTRACTSCAN": "2437", "SCANS": "2437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9301000000-25557eec95fb07adf9b2"}, "peaks": [[50.2351, 28.0], [50.2374, 37.0], [53.079102, 32.0], [54.448799, 27.0], [55.511902, 27.0], [56.322498, 29.0], [87.003601, 69.0], [87.008698, 999.0], [98.060997, 42.0], [101.0243, 49.0], [104.313499, 32.0], [119.035301, 143.0], [153.623703, 39.0], [170.045502, 224.0], [199.8396, 41.0], [224.5672, 41.0], [281.410095, 37.0], [308.100311, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Hydroxyethyl)piperazine-1-ethanesulfonic acid (delta mass: 146.9915 Da; putative annotation: N/A; putative formula: C2HN3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_90.POOL.5:scan:346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323977", "EXTRACTSCAN": "2438", "SCANS": "2438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1390000000-3cdf8549d292619cf22a"}, "peaks": [[59.012299, 13.0], [74.025703, 13.0], [79.956596, 199.0], [89.022903, 19.0], [106.9786, 21.0], [117.056702, 22.0], [119.037804, 17.0], [123.6325, 22.0], [124.0065, 345.0], [136.008102, 10.0], [142.062607, 11.0], [160.093903, 11.0], [193.067703, 25.0], [203.084503, 45.0], [204.0867, 64.0], [207.078506, 13.0], [207.104507, 26.0], [235.076508, 10.0], [236.349197, 27.0], [237.092499, 999.0], [238.423996, 16.0], [253.988403, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-methoxyglucobrassicin (delta mass: 326.0677 Da; putative annotation: N/A; putative formula: C14H19N2OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:1_Col_0h:scan:2988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323978", "EXTRACTSCAN": "2439", "SCANS": "2439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000000000-d26eb2b9590071d5b490"}, "peaks": [[59.012901, 19.0], [71.012901, 11.0], [74.990196, 260.0], [79.956398, 175.0], [85.028603, 17.0], [95.9515, 746.0], [96.959099, 999.0], [138.969803, 11.0], [195.033401, 17.0], [259.014008, 17.0], [477.065308, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 156.0903 Da; putative annotation: N/A; putative formula: C7H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:1291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323979", "EXTRACTSCAN": "2440", "SCANS": "2440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-2903000000-1070406172ce8a380199"}, "peaks": [[58.9175, 19.0], [59.012901, 137.0], [66.8172, 21.0], [71.012901, 133.0], [89.023499, 334.0], [101.023598, 113.0], [109.562897, 27.0], [113.023201, 105.0], [114.055099, 156.0], [119.034103, 142.0], [143.033905, 67.0], [155.081802, 999.0], [161.044495, 80.0], [162.241898, 24.0], [165.387604, 23.0], [179.055298, 246.0], [185.696304, 22.0], [292.631989, 22.0], [341.108307, 853.0], [369.451111, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetin 3-O-.beta.-D-glucose-6'-acetate (delta mass: 44.0235 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323980", "EXTRACTSCAN": "2441", "SCANS": "2441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019020000-2895dd9714b9e5284aad"}, "peaks": [[85.028503, 10.0], [112.984596, 26.0], [151.002808, 33.0], [167.033798, 10.0], [178.997696, 31.0], [255.029007, 51.0], [271.024689, 70.0], [273.076385, 59.0], [300.027191, 999.0], [301.035004, 360.0], [341.050812, 14.0], [435.12851, 12.0], [463.087494, 32.0], [505.098602, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 320.2349 Da; putative annotation: N/A; putative formula: C20H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:7157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323981", "EXTRACTSCAN": "2442", "SCANS": "2442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9303100000-11acfb4175cdad8a1ba3"}, "peaks": [[54.353802, 92.0], [55.695599, 127.0], [59.012798, 707.0], [66.666199, 96.0], [67.830101, 114.0], [70.2584, 122.0], [71.012901, 394.0], [73.325996, 94.0], [77.690804, 102.0], [83.242996, 127.0], [89.023399, 751.0], [92.884598, 101.0], [92.943802, 102.0], [96.177498, 112.0], [98.832001, 99.0], [101.0233, 337.0], [106.0327, 112.0], [113.023003, 129.0], [119.033897, 378.0], [121.688103, 96.0], [131.294601, 112.0], [175.044403, 112.0], [202.991302, 125.0], [206.737198, 109.0], [319.2276, 999.0], [342.490997, 116.0], [415.660004, 115.0], [434.520599, 135.0], [499.290985, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 2',3'-cyclic monophosphoric acid (delta mass: 287.0862 Da; putative annotation: N/A; putative formula: C19H14NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-5-438-3-S_IR02_rerun_349:scan:4998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323982", "EXTRACTSCAN": "2443", "SCANS": "2443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1905030000-92a546d4514cd1a5b264"}, "peaks": [[50.185299, 14.0], [59.588902, 15.0], [63.115601, 15.0], [65.457397, 17.0], [67.028801, 28.0], [70.886101, 18.0], [99.938004, 17.0], [110.034698, 999.0], [110.067703, 18.0], [131.653198, 18.0], [210.666306, 18.0], [304.034607, 670.0], [591.120605, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 84.9773 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323983", "EXTRACTSCAN": "2444", "SCANS": "2444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0916200000-c1c310bae83d52f69d62"}, "peaks": [[126.091103, 27.0], [130.0858, 63.0], [161.096497, 25.0], [163.111694, 999.0], [165.127594, 17.0], [191.107101, 23.0], [240.989197, 31.0], [260.995605, 20.0], [276.196686, 112.0], [281.002106, 16.0], [320.186707, 861.0], [405.164215, 280.0], [405.213013, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic acid_CID30_170918 (delta mass: 166.0375 Da; putative annotation: N/A; putative formula: C7H6N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323984", "EXTRACTSCAN": "2445", "SCANS": "2445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0965700000-38a0b58c5cacc558dc7d"}, "peaks": [[95.013901, 21.0], [107.013901, 16.0], [108.021698, 69.0], [109.029602, 58.0], [121.029602, 16.0], [123.008904, 70.0], [124.016602, 21.0], [125.024498, 149.0], [145.029602, 30.0], [147.045197, 18.0], [152.011505, 276.0], [153.019394, 309.0], [157.029495, 15.0], [161.024506, 21.0], [163.039993, 17.0], [169.014297, 102.0], [173.024506, 33.0], [175.0401, 25.0], [185.024399, 38.0], [189.019394, 20.0], [191.035004, 24.0], [201.019394, 60.0], [202.078796, 64.0], [202.095993, 15.0], [203.035004, 46.0], [213.019501, 14.0], [217.014206, 26.0], [226.998703, 14.0], [229.014297, 121.0], [231.029999, 37.0], [245.009293, 43.0], [247.024902, 25.0], [249.040497, 14.0], [257.009186, 79.0], [258.016602, 22.0], [259.06131, 217.0], [273.004211, 20.0], [275.019897, 101.0], [283.99649, 42.0], [297.06189, 22.0], [299.991302, 47.0], [300.999115, 689.0], [302.002594, 40.0], [382.026093, 19.0], [391.031006, 33.0], [421.114197, 28.0], [453.039093, 25.0], [458.031189, 76.0], [458.533112, 20.0], [467.036285, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 360.1206 Da; putative annotation: N/A; putative formula: C14H25N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D3:scan:864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323985", "EXTRACTSCAN": "2446", "SCANS": "2446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-6911000000-b66966400449359502a1"}, "peaks": [[56.223598, 72.0], [56.571701, 70.0], [59.013199, 785.0], [60.429401, 69.0], [61.571098, 88.0], [69.547997, 70.0], [71.013199, 543.0], [71.282097, 90.0], [72.612701, 80.0], [85.028503, 102.0], [89.024101, 999.0], [91.9179, 151.0], [101.024399, 360.0], [113.024399, 296.0], [119.035103, 461.0], [131.035004, 133.0], [137.024094, 150.0], [149.060806, 714.0], [153.056, 117.0], [160.513596, 83.0], [164.047501, 158.0], [167.035004, 338.0], [167.071106, 97.0], [179.0569, 211.0], [181.014603, 189.0], [182.022797, 145.0], [182.058197, 172.0], [197.045898, 671.0], [197.082397, 378.0], [212.069107, 177.0], [227.092804, 301.0], [290.369293, 92.0], [295.584595, 91.0], [311.077301, 390.0], [324.389496, 90.0], [341.088593, 495.0], [539.174805, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 20.4334 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:10405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323986", "EXTRACTSCAN": "2447", "SCANS": "2447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0790000000-c7c5c9e59c2df2c80d5c"}, "peaks": [[72.990799, 36.0], [83.047997, 12.0], [111.088699, 13.0], [116.049797, 32.0], [117.035004, 23.0], [128.050095, 94.0], [128.991501, 14.0], [128.9991, 17.0], [129.054504, 14.0], [130.064606, 39.0], [130.085495, 48.0], [137.068802, 27.0], [142.065704, 73.0], [143.065598, 20.0], [144.044403, 51.0], [147.002396, 10.0], [148.031403, 10.0], [148.053802, 21.0], [157.057693, 27.0], [157.134598, 32.0], [158.059998, 348.0], [159.060196, 27.0], [160.075195, 11.0], [162.092407, 16.0], [166.997299, 16.0], [167.149704, 22.0], [174.062195, 22.0], [180.070297, 60.0], [186.057907, 188.0], [187.057495, 20.0], [187.073196, 12.0], [192.101105, 12.0], [196.016602, 18.0], [200.989197, 45.0], [201.112503, 37.0], [203.414902, 46.0], [204.065399, 999.0], [205.072906, 129.0], [206.078903, 18.0], [207.035797, 12.0], [211.045593, 31.0], [212.076797, 133.0], [213.084305, 19.0], [215.068893, 12.0], [216.026703, 12.0], [217.114105, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 222.163 Da; putative annotation: N/A; putative formula: C14H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:2072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323987", "EXTRACTSCAN": "2448", "SCANS": "2448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9600400000-9c74b055663341a809b5"}, "peaks": [[57.034302, 28.0], [59.013699, 317.0], [71.013901, 243.0], [72.993202, 350.0], [73.029503, 76.0], [75.008797, 172.0], [85.029602, 268.0], [87.008797, 142.0], [89.024498, 100.0], [95.014, 56.0], [99.008904, 50.0], [101.024498, 108.0], [103.003799, 94.0], [111.008598, 21.0], [112.985901, 29.0], [113.024597, 490.0], [114.027802, 11.0], [115.0037, 34.0], [116.011703, 54.0], [129.019699, 41.0], [131.035202, 56.0], [133.014496, 61.0], [157.014694, 36.0], [163.025299, 22.0], [175.025406, 72.0], [177.165497, 11.0], [191.020004, 11.0], [193.035797, 238.0], [223.096603, 10.0], [239.165802, 128.0], [240.168594, 11.0], [271.0, 11.0], [347.243805, 24.0], [369.226501, 43.0], [415.198303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oxiraneoctanoic acid, .eta.-hydroxy-3-octyl- (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:3591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323988", "EXTRACTSCAN": "2449", "SCANS": "2449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0519000000-f2fdbfcaf3ea80698478"}, "peaks": [[57.032902, 11.0], [59.012199, 11.0], [141.090897, 96.0], [141.127197, 19.0], [153.091003, 59.0], [155.143097, 82.0], [157.085907, 183.0], [171.1017, 77.0], [171.138, 29.0], [179.0681, 136.0], [187.096802, 32.0], [277.217194, 62.0], [295.227692, 70.0], [313.238495, 999.0], [381.225708, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_20:scan:1031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323989", "EXTRACTSCAN": "2450", "SCANS": "2450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-0548112d0af197375b79"}, "peaks": [[71.048798, 50.0], [99.080101, 83.0], [102.9552, 18.0], [125.0961, 35.0], [127.111603, 300.0], [153.091202, 58.0], [158.924194, 15.0], [171.101807, 999.0], [238.891602, 42.0], [239.090195, 50.0], [239.165695, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homononactinic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323990", "EXTRACTSCAN": "2451", "SCANS": "2451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-4490000000-729ae374494964fdfc7d"}, "peaks": [[57.032501, 161.0], [57.035599, 11.0], [69.032997, 26.0], [71.048599, 202.0], [71.0522, 11.0], [83.048798, 22.0], [93.068901, 19.0], [95.085098, 47.0], [97.025597, 22.0], [97.064301, 38.0], [101.058601, 18.0], [111.080101, 116.0], [135.115997, 13.0], [152.977005, 17.0], [171.138107, 408.0], [215.128403, 999.0], [235.095505, 14.0], [237.111099, 31.0], [283.116699, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Androstan-3-ol-17-one 3-glucuronide (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323991", "EXTRACTSCAN": "2452", "SCANS": "2452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8100910000-d017aea3697f23e56e84"}, "peaks": [[51.6931, 13.0], [51.695801, 38.0], [57.0331, 46.0], [59.012199, 26.0], [71.012299, 45.0], [72.991501, 20.0], [75.002899, 15.0], [75.007202, 318.0], [83.012001, 10.0], [85.028, 293.0], [87.007202, 15.0], [91.792, 11.0], [95.012199, 40.0], [99.007301, 20.0], [113.022903, 179.0], [117.017799, 10.0], [129.0177, 11.0], [130.997299, 11.0], [447.236206, 16.0], [465.249115, 999.0], [533.236023, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 413.1103 Da; putative annotation: N/A; putative formula: C13H23N3O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "622.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-ACR12e:scan:6259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323992", "EXTRACTSCAN": "2453", "SCANS": "2453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4390000000-5b51fa2f563175aa4653"}, "peaks": [[57.032902, 18.0], [59.012001, 13.0], [71.0121, 11.0], [85.027802, 282.0], [92.188103, 18.0], [92.193298, 12.0], [96.958397, 122.0], [129.017807, 43.0], [133.012604, 25.0], [147.028198, 22.0], [179.033707, 15.0], [191.018494, 254.0], [206.080902, 12.0], [209.029297, 999.0], [304.023102, 11.0], [418.212585, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00586 PE 38:4 (delta mass: 246.0052 Da; putative annotation: N/A; putative formula: C8H11N2OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1012.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:10420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323993", "EXTRACTSCAN": "2454", "SCANS": "2454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0369000300-88e23c2ab653974b0b5f"}, "peaks": [[78.957397, 59.0], [140.009995, 71.0], [141.015106, 254.0], [196.036407, 54.0], [205.193802, 18.0], [259.241394, 81.0], [283.262085, 581.0], [284.2659, 18.0], [303.230713, 999.0], [304.234314, 46.0], [462.297699, 14.0], [480.306213, 67.0], [766.534485, 418.0], [767.538025, 42.0], [848.536926, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00586 PE 38:4 (delta mass: 164.0008 Da; putative annotation: N/A; putative formula: C10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "930.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:10547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323994", "EXTRACTSCAN": "2455", "SCANS": "2455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0269000300-40ec3e49beb9b3b8b8a9"}, "peaks": [[78.957497, 77.0], [121.027702, 38.0], [121.999496, 12.0], [140.009796, 82.0], [141.014999, 65.0], [152.9944, 13.0], [196.035995, 63.0], [205.193405, 19.0], [259.241608, 69.0], [283.261993, 590.0], [284.265289, 21.0], [303.230713, 999.0], [304.234589, 39.0], [462.295013, 10.0], [480.305786, 57.0], [766.534912, 330.0], [767.538391, 35.0], [848.536926, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 278.2238 Da; putative annotation: N/A; putative formula: C18H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:12611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323995", "EXTRACTSCAN": "2456", "SCANS": "2456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9530000000-76461ca75c299a55a16c"}, "peaks": [[50.323399, 131.0], [51.2752, 146.0], [52.714199, 127.0], [53.073898, 115.0], [54.5504, 128.0], [59.012901, 626.0], [67.447502, 169.0], [70.276901, 148.0], [71.0131, 475.0], [81.947998, 126.0], [84.530197, 130.0], [85.676201, 140.0], [85.970398, 144.0], [87.945801, 161.0], [89.023903, 837.0], [91.014603, 138.0], [91.588699, 131.0], [91.911301, 139.0], [91.914001, 445.0], [101.024101, 381.0], [111.319603, 132.0], [112.985397, 374.0], [113.024002, 262.0], [117.8349, 134.0], [119.035004, 423.0], [137.843994, 177.0], [141.987, 144.0], [169.015594, 196.0], [170.2397, 163.0], [189.395996, 144.0], [195.139008, 256.0], [257.749207, 165.0], [266.161407, 168.0], [277.216797, 174.0], [295.2276, 999.0], [341.109009, 173.0], [493.408203, 165.0], [598.175903, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vaccinoside (delta mass: 268.0657 Da; putative annotation: N/A; putative formula: C9H21N2O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_GA12_01_8313:scan:294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323996", "EXTRACTSCAN": "2457", "SCANS": "2457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0701090000-a98733d6bfa5e79c2aa6"}, "peaks": [[113.023598, 14.0], [119.030098, 20.0], [119.0494, 31.0], [145.027695, 17.0], [147.044296, 111.0], [148.048492, 23.0], [163.038895, 449.0], [164.038803, 19.0], [165.052795, 56.0], [179.058304, 10.0], [191.0345, 211.0], [267.104614, 13.0], [311.094513, 41.0], [329.101593, 32.0], [371.096893, 61.0], [373.090912, 43.0], [491.145691, 15.0], [535.145874, 999.0], [536.148499, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10,12-Dihydroxy-5-methyl-2,3,4,5-tetrahydro-1aH-oxireno[h][3]benzoxacyclododecine-7,13(8H,13aH)-dione (delta mass: 534.2183 Da; putative annotation: N/A; putative formula: C22H38N4O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8466:scan:374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323997", "EXTRACTSCAN": "2458", "SCANS": "2458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0709000000-d8f889a85ba34925ea6b"}, "peaks": [[133.030594, 25.0], [161.022507, 98.0], [162.032501, 29.0], [163.038696, 133.0], [180.0634, 12.0], [189.019302, 542.0], [194.025101, 21.0], [206.027802, 13.0], [207.029297, 13.0], [277.108307, 33.0], [305.105194, 999.0], [306.108002, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 105.0424 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002509:Neg_c_10Add_TP2_1_R2:scan:5071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323998", "EXTRACTSCAN": "2459", "SCANS": "2459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfu-3903000000-97c7a1a6b3289d5da0c3"}, "peaks": [[57.677299, 21.0], [59.012798, 176.0], [68.995201, 25.0], [71.012802, 135.0], [72.008003, 63.0], [74.023804, 38.0], [74.394501, 22.0], [89.023399, 557.0], [101.023499, 217.0], [104.034203, 959.0], [105.018204, 469.0], [105.025803, 37.0], [112.984299, 107.0], [113.023399, 139.0], [115.141403, 25.0], [119.033699, 296.0], [131.034195, 31.0], [143.034195, 48.0], [146.411194, 21.0], [149.044403, 38.0], [161.045197, 75.0], [179.055298, 447.0], [180.0578, 25.0], [261.117889, 33.0], [287.577301, 23.0], [331.48819, 24.0], [343.124115, 999.0], [344.128387, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 312.1362 Da; putative annotation: N/A; putative formula: C19H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G4:scan:904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017323999", "EXTRACTSCAN": "2460", "SCANS": "2460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901000000-0807ca63349854c8e091"}, "peaks": [[59.010399, 13.0], [59.013199, 221.0], [71.009697, 10.0], [71.013298, 163.0], [83.049698, 26.0], [85.028999, 16.0], [89.0242, 293.0], [101.024399, 110.0], [113.024696, 88.0], [119.035202, 92.0], [119.050301, 149.0], [135.045395, 31.0], [143.034698, 17.0], [145.065903, 55.0], [147.045502, 14.0], [161.060898, 999.0], [179.056198, 35.0], [186.068604, 13.0], [187.076706, 32.0], [189.0923, 34.0], [191.071594, 87.0], [293.118103, 26.0], [311.128906, 234.0], [327.124908, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 79.9564 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_03218:scan:5710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324000", "EXTRACTSCAN": "2461", "SCANS": "2461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0790000000-fdae47a5210540d6ffce"}, "peaks": [[57.0341, 18.0], [59.013302, 26.0], [79.9571, 75.0], [83.050003, 19.0], [93.034599, 49.0], [96.9599, 12.0], [109.065697, 13.0], [112.985603, 137.0], [121.029404, 11.0], [149.060394, 11.0], [149.097107, 13.0], [161.035599, 12.0], [161.042892, 10.0], [161.060501, 24.0], [161.097107, 35.0], [163.076508, 10.0], [163.113205, 10.0], [169.065796, 999.0], [175.112701, 16.0], [177.092102, 45.0], [177.128204, 17.0], [179.107803, 12.0], [187.076294, 21.0], [187.112793, 60.0], [191.107803, 25.0], [203.107895, 12.0], [205.050507, 28.0], [205.069595, 34.0], [205.087006, 103.0], [205.113297, 13.0], [205.123199, 133.0], [205.149597, 11.0], [205.159607, 105.0], [221.027695, 11.0], [221.045303, 29.0], [221.117294, 11.0], [231.102402, 19.0], [231.138596, 11.0], [249.022202, 190.0], [249.032593, 224.0], [249.077194, 122.0], [249.092896, 19.0], [249.113403, 167.0], [249.149597, 653.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 341.8111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324001", "EXTRACTSCAN": "2462", "SCANS": "2462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1209000000-c181cead7b4489543447"}, "peaks": [[59.012402, 89.0], [71.012398, 27.0], [89.022903, 82.0], [94.923698, 15.0], [101.023102, 24.0], [113.0233, 23.0], [115.038696, 16.0], [119.033501, 38.0], [143.034302, 17.0], [161.044907, 32.0], [179.055695, 173.0], [279.231995, 12.0], [281.247711, 27.0], [282.252899, 22.0], [283.265411, 15.0], [341.108307, 999.0], [593.119812, 22.0], [632.482117, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 20.0059 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G7_16:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324002", "EXTRACTSCAN": "2463", "SCANS": "2463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5900000000-4a84c6ab8f6808005128"}, "peaks": [[59.012901, 221.0], [71.013, 222.0], [73.028702, 48.0], [85.0289, 23.0], [89.023903, 211.0], [101.024101, 101.0], [113.0243, 14.0], [119.034798, 21.0], [131.034698, 19.0], [132.996002, 64.0], [149.045303, 12.0], [151.007401, 12.0], [151.060898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 27.9956 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:2857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324003", "EXTRACTSCAN": "2464", "SCANS": "2464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9610000000-7bfa49a7b9c5df5f001c"}, "peaks": [[43.019001, 78.0], [44.9963, 314.0], [58.002602, 67.0], [58.8372, 67.0], [59.010899, 999.0], [60.329899, 67.0], [61.025002, 67.0], [61.276699, 67.0], [61.985001, 157.0], [71.010498, 551.0], [72.987602, 78.0], [77.672096, 67.0], [83.008698, 67.0], [85.032402, 78.0], [87.009697, 78.0], [89.023003, 838.0], [100.019997, 67.0], [101.0233, 235.0], [103.037598, 67.0], [105.985703, 67.0], [111.022697, 67.0], [113.021797, 314.0], [119.0326, 392.0], [125.027901, 78.0], [131.038406, 78.0], [139.034897, 67.0], [143.030396, 67.0], [149.0439, 67.0], [161.044296, 314.0], [166.058594, 67.0], [169.859695, 67.0], [171.032196, 67.0], [174.011505, 67.0], [179.052902, 314.0], [190.467407, 78.0], [191.306198, 67.0], [192.985397, 67.0], [195.111496, 67.0], [209.151703, 78.0], [216.971207, 67.0], [221.068497, 157.0], [224.611893, 67.0], [226.926193, 67.0], [236.099304, 67.0], [252.988403, 67.0], [253.089005, 67.0], [268.905304, 67.0], [270.930206, 67.0], [325.178711, 67.0], [336.878906, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 74.0023 Da; putative annotation: N/A; putative formula: C3H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:5816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324004", "EXTRACTSCAN": "2465", "SCANS": "2465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9602000000-30a58e0584ae7a510b4c"}, "peaks": [[44.9949, 24.0], [57.842899, 21.0], [58.004398, 49.0], [59.010601, 406.0], [60.238998, 21.0], [61.988098, 49.0], [71.009201, 188.0], [72.989899, 389.0], [85.024803, 73.0], [87.0112, 24.0], [88.750298, 21.0], [89.019203, 999.0], [89.630203, 21.0], [90.5186, 21.0], [90.900002, 21.0], [92.926498, 21.0], [95.009499, 21.0], [97.029701, 24.0], [100.713203, 21.0], [101.019501, 248.0], [104.029099, 24.0], [107.037903, 24.0], [113.0196, 98.0], [115.038002, 24.0], [115.540497, 24.0], [119.030403, 408.0], [125.022598, 49.0], [131.023499, 49.0], [143.025101, 73.0], [149.043701, 73.0], [155.021805, 24.0], [157.042404, 24.0], [161.048004, 189.0], [175.058899, 24.0], [179.0495, 409.0], [180.542007, 24.0], [193.070007, 49.0], [221.069702, 49.0], [270.937195, 24.0], [295.090088, 24.0], [323.087189, 24.0], [327.1138, 21.0], [329.076385, 21.0], [343.068207, 21.0], [347.104401, 21.0], [353.012787, 24.0], [354.101501, 24.0], [355.115112, 597.0], [357.125488, 21.0], [369.079803, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 514.148 Da; putative annotation: N/A; putative formula: C29H27N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324005", "EXTRACTSCAN": "2466", "SCANS": "2466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-7911000000-0180628357c8c6361a27"}, "peaks": [[59.012501, 782.0], [71.012398, 693.0], [85.028297, 257.0], [87.0075, 100.0], [89.023003, 837.0], [99.007698, 108.0], [101.0233, 403.0], [104.682297, 92.0], [113.0233, 999.0], [119.033897, 304.0], [125.023499, 298.0], [131.033295, 91.0], [137.023605, 124.0], [141.036301, 114.0], [143.034302, 129.0], [145.871902, 92.0], [159.029602, 101.0], [161.044601, 228.0], [165.083893, 105.0], [173.297195, 92.0], [179.055603, 160.0], [207.253906, 106.0], [210.295807, 109.0], [221.066895, 242.0], [323.098999, 311.0], [369.098511, 382.0], [405.716888, 100.0], [485.148712, 153.0], [648.204407, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC1:scan:470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324006", "EXTRACTSCAN": "2467", "SCANS": "2467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8809100000-1f3638a1d1ea17a0c1bb"}, "peaks": [[50.6632, 13.0], [59.012199, 217.0], [70.325401, 13.0], [71.012199, 246.0], [72.491798, 18.0], [89.022797, 468.0], [91.904297, 42.0], [92.926399, 22.0], [94.3368, 18.0], [94.923798, 24.0], [96.921097, 16.0], [101.022797, 138.0], [102.9552, 85.0], [104.9524, 115.0], [112.983902, 74.0], [113.023003, 120.0], [113.240601, 18.0], [119.0336, 229.0], [131.033401, 29.0], [161.044495, 82.0], [179.055496, 192.0], [185.124695, 18.0], [203.740997, 21.0], [204.943604, 23.0], [245.274902, 20.0], [341.109009, 999.0], [341.997986, 132.0], [342.111786, 35.0], [409.09671, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Datiscin (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060098:scan:1342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324007", "EXTRACTSCAN": "2468", "SCANS": "2468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0090080000-a8c385b9323b0872b2ec"}, "peaks": [[229.0504, 20.0], [255.029495, 14.0], [257.045288, 33.0], [267.029297, 11.0], [284.032196, 48.0], [285.040192, 999.0], [286.04361, 21.0], [327.050415, 44.0], [447.092712, 21.0], [482.117188, 31.0], [526.000183, 27.0], [526.053894, 16.0], [557.130005, 23.0], [575.14032, 194.0], [593.150879, 834.0], [594.153687, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (delta mass: 35.9894 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_RE2_01_8488:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324008", "EXTRACTSCAN": "2469", "SCANS": "2469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0001290000-ca99acf875e7ecb7de04"}, "peaks": [[148.954407, 96.0], [299.172607, 110.0], [318.435608, 178.0], [461.217712, 341.0], [593.260315, 999.0], [593.321777, 70.0], [594.26532, 57.0], [629.236877, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:24_0_M_Control_YMS_B12_Neg:scan:3007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324009", "EXTRACTSCAN": "2470", "SCANS": "2470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0309000000-b8edc751c79281c0f2d0"}, "peaks": [[83.012299, 31.0], [98.0233, 16.0], [140.033997, 177.0], [154.064804, 92.0], [167.059799, 15.0], [168.063904, 12.0], [180.065399, 143.0], [228.989502, 10.0], [278.986511, 36.0], [298.993988, 17.0], [315.134888, 13.0], [335.140289, 999.0], [335.181885, 17.0], [403.1297, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 484.3223 Da; putative annotation: N/A; putative formula: C27H48O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.347000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:4522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324010", "EXTRACTSCAN": "2471", "SCANS": "2471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-3900200000-230795420aefac11c7da"}, "peaks": [[53.7029, 11.0], [59.012299, 23.0], [61.986599, 10.0], [71.012398, 78.0], [72.9916, 182.0], [85.028, 154.0], [89.023102, 55.0], [92.657097, 15.0], [92.662102, 21.0], [95.012497, 36.0], [101.023201, 17.0], [103.002602, 16.0], [112.936203, 21.0], [113.023201, 999.0], [113.029404, 16.0], [115.002197, 23.0], [131.033997, 48.0], [133.013199, 164.0], [157.013901, 24.0], [175.024307, 276.0], [175.038406, 15.0], [232.925995, 12.0], [473.871002, 12.0], [483.313812, 409.0], [658.804382, 11.0], [659.336792, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 144.0405 Da; putative annotation: N/A; putative formula: C10H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:3572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324011", "EXTRACTSCAN": "2472", "SCANS": "2472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-9552000000-d07135476c449c4f7d27"}, "peaks": [[59.012402, 938.0], [71.012299, 582.0], [72.9916, 49.0], [75.007301, 150.0], [78.957298, 425.0], [85.028099, 188.0], [87.007103, 93.0], [89.022903, 999.0], [96.967499, 228.0], [99.0438, 171.0], [101.022697, 323.0], [111.018799, 51.0], [113.022697, 444.0], [119.033302, 396.0], [120.152397, 46.0], [124.0383, 59.0], [125.022598, 93.0], [129.606796, 52.0], [143.033295, 74.0], [145.096497, 96.0], [146.689102, 50.0], [153.026794, 97.0], [161.044296, 117.0], [179.054199, 317.0], [211.000397, 110.0], [221.091507, 88.0], [222.257599, 59.0], [224.3022, 54.0], [240.982697, 69.0], [244.877502, 68.0], [262.890106, 81.0], [263.075195, 972.0], [263.101807, 100.0], [264.095306, 166.0], [265.117889, 98.0], [280.022308, 64.0], [288.095215, 155.0], [289.077515, 56.0], [304.848389, 86.0], [306.105408, 190.0], [307.089813, 454.0], [323.031708, 168.0], [323.09259, 110.0], [323.161804, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 508.2115 Da; putative annotation: N/A; putative formula: C17H36N2O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C12:scan:929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324012", "EXTRACTSCAN": "2473", "SCANS": "2473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9631000000-d06015184c13b748a7b9"}, "peaks": [[59.013199, 442.0], [71.013496, 479.0], [85.3834, 193.0], [87.056602, 217.0], [89.023903, 999.0], [90.306801, 211.0], [101.024101, 314.0], [101.261299, 210.0], [102.932899, 312.0], [113.024399, 226.0], [113.678596, 194.0], [133.478104, 235.0], [179.056107, 441.0], [223.264297, 214.0], [261.928986, 183.0], [263.596985, 191.0], [264.104187, 226.0], [271.9487, 187.0], [341.140198, 461.0], [556.566101, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3-formyl-1H-indole-2-carboxylate (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060045:scan:2055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324013", "EXTRACTSCAN": "2474", "SCANS": "2474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090000000-2a34eb2995d8489ada58"}, "peaks": [[173.060501, 33.0], [186.055695, 11.0], [188.071701, 11.0], [199.039703, 14.0], [215.071198, 14.0], [216.066299, 999.0], [217.069702, 84.0], [258.076691, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 17.0266 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "154.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060057:scan:359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324014", "EXTRACTSCAN": "2475", "SCANS": "2475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-d16278e519eb6e9f024e"}, "peaks": [[84.045601, 31.0], [109.029602, 13.0], [110.061203, 21.0], [136.040497, 39.0], [137.024506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 82.0023 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-2-E227_IR002_403:scan:4302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324015", "EXTRACTSCAN": "2476", "SCANS": "2476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-ebbf554cc828c8e210b2"}, "peaks": [[59.012199, 121.0], [71.012001, 17.0], [72.991302, 11.0], [75.007103, 210.0], [89.022797, 51.0], [117.018303, 11.0], [135.028503, 999.0], [174.991302, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00206 PE 40:6 (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.527000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlNG-2_Neg_high:scan:6794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324016", "EXTRACTSCAN": "2477", "SCANS": "2477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0097100300-9f41dd11a6662e279540"}, "peaks": [[140.009506, 40.0], [140.010406, 53.0], [140.011307, 42.0], [196.035599, 41.0], [196.037003, 42.0], [229.192001, 43.0], [229.193802, 67.0], [229.195694, 67.0], [229.197601, 42.0], [283.232208, 34.0], [283.234711, 105.0], [283.237305, 230.0], [283.239899, 371.0], [283.242401, 407.0], [283.244995, 292.0], [283.247498, 155.0], [283.250092, 58.0], [283.252686, 51.0], [283.255188, 154.0], [283.257812, 397.0], [283.260315, 664.0], [283.262909, 804.0], [283.265503, 583.0], [283.268005, 323.0], [283.270599, 99.0], [327.218811, 55.0], [327.221893, 199.0], [327.225098, 509.0], [327.228302, 844.0], [327.231506, 999.0], [327.234589, 719.0], [327.237793, 398.0], [327.240997, 123.0], [327.244202, 31.0], [462.293213, 32.0], [462.298615, 32.0], [480.292114, 54.0], [480.297699, 114.0], [480.303406, 179.0], [480.30899, 184.0], [480.314697, 120.0], [480.320312, 59.0], [790.493896, 42.0], [790.505798, 147.0], [790.517822, 294.0], [790.529724, 446.0], [790.541626, 431.0], [790.553589, 274.0], [790.565491, 128.0], [790.577393, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 550.2071 Da; putative annotation: N/A; putative formula: C29H34N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097041_n:scan:991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324017", "EXTRACTSCAN": "2478", "SCANS": "2478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7911000000-d5973124ccd52ad85a65"}, "peaks": [[56.213402, 77.0], [57.0331, 122.0], [59.012402, 670.0], [71.012497, 519.0], [72.9916, 121.0], [89.023102, 999.0], [101.023102, 455.0], [113.023102, 217.0], [119.033699, 501.0], [161.044998, 174.0], [171.065308, 463.0], [179.055298, 451.0], [187.513, 124.0], [189.076294, 386.0], [197.018997, 108.0], [211.098404, 305.0], [237.892303, 106.0], [326.118591, 160.0], [341.140411, 395.0], [639.558594, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 126.0318 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV3_1:scan:1549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324018", "EXTRACTSCAN": "2479", "SCANS": "2479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072c-1952000000-77275a82c14f5e1528d7"}, "peaks": [[56.462799, 26.0], [60.055901, 29.0], [72.939598, 42.0], [74.023399, 118.0], [86.022903, 80.0], [99.054604, 45.0], [116.691498, 32.0], [128.034393, 656.0], [143.044403, 999.0], [144.552597, 30.0], [145.059998, 42.0], [146.044296, 86.0], [153.065994, 59.0], [160.005997, 412.0], [166.096802, 57.0], [167.044998, 62.0], [177.032394, 147.0], [179.044907, 294.0], [184.108307, 35.0], [185.054993, 58.0], [197.055695, 47.0], [210.088699, 374.0], [224.994003, 31.0], [242.077698, 70.0], [254.077393, 504.0], [272.087189, 581.0], [288.066406, 114.0], [294.018799, 32.0], [306.078003, 721.0], [348.552704, 38.0], [357.088196, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 294.1295 Da; putative annotation: N/A; putative formula: C16H22O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:1148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324019", "EXTRACTSCAN": "2480", "SCANS": "2480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ec-0490000000-cccc10d0eb97281aeb95"}, "peaks": [[94.9785, 31.0], [122.035599, 18.0], [153.065308, 119.0], [164.070007, 123.0], [192.104599, 848.0], [201.030502, 45.0], [210.087601, 58.0], [210.114304, 999.0], [233.102997, 343.0], [254.060303, 128.0], [254.102798, 77.0], [281.089691, 269.0], [293.148285, 27.0], [293.178406, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin E2 CollisionEnergy:102040 (delta mass: 35.9774 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_E11:scan:1244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324020", "EXTRACTSCAN": "2481", "SCANS": "2481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01c9-1559000000-6992c3cc6f3687c42b7f"}, "peaks": [[57.034302, 38.0], [59.013699, 71.0], [69.034798, 13.0], [79.957497, 111.0], [80.965202, 87.0], [83.0504, 12.0], [95.050201, 38.0], [96.959999, 13.0], [106.042397, 12.0], [107.0504, 42.0], [109.066002, 87.0], [111.081802, 12.0], [113.097397, 95.0], [121.065804, 52.0], [123.082001, 27.0], [125.097298, 46.0], [135.082001, 46.0], [137.097305, 13.0], [158.074493, 11.0], [159.082199, 15.0], [161.097595, 12.0], [163.113205, 40.0], [171.102707, 42.0], [173.098099, 26.0], [174.105392, 26.0], [175.113205, 97.0], [187.0979, 48.0], [187.113205, 28.0], [188.121002, 14.0], [189.128906, 418.0], [191.145004, 27.0], [193.1241, 27.0], [197.118698, 30.0], [203.144608, 26.0], [204.115799, 15.0], [216.990295, 29.0], [217.160202, 43.0], [233.118805, 204.0], [235.134598, 74.0], [253.196701, 14.0], [269.190491, 28.0], [271.207001, 924.0], [291.196594, 15.0], [315.197296, 999.0], [329.232697, 35.0], [333.207886, 748.0], [351.218689, 242.0], [387.152008, 27.0], [387.196686, 25.0], [387.239594, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 162.2497 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E9_NEG:scan:5978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324021", "EXTRACTSCAN": "2482", "SCANS": "2482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0536-9435000000-c4b7df3e69b721718eee"}, "peaks": [[54.493301, 21.0], [58.997898, 22.0], [59.009602, 50.0], [59.012501, 999.0], [60.261501, 22.0], [61.574001, 26.0], [63.0089, 21.0], [70.530098, 19.0], [71.012497, 565.0], [73.028099, 28.0], [79.5494, 25.0], [83.012398, 36.0], [85.028198, 82.0], [87.007301, 52.0], [89.023102, 486.0], [95.013, 41.0], [101.023102, 272.0], [102.6147, 22.0], [113.023102, 193.0], [119.0336, 206.0], [128.085495, 21.0], [143.033798, 68.0], [149.043793, 25.0], [161.044403, 90.0], [179.054901, 292.0], [183.0112, 40.0], [184.014206, 45.0], [185.006607, 101.0], [222.497299, 20.0], [265.255798, 43.0], [283.239502, 15.0], [283.264008, 838.0], [283.29541, 47.0], [327.253906, 32.0], [327.7789, 24.0], [330.558685, 22.0], [341.109192, 599.0], [341.201202, 263.0], [341.306091, 537.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 338.1084 Da; putative annotation: N/A; putative formula: C11H22N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_9LM_BESC-133-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run284:scan:2328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324022", "EXTRACTSCAN": "2483", "SCANS": "2483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0901000000-3f1a38332c73c8b3e9f9"}, "peaks": [[67.286301, 10.0], [73.597702, 11.0], [95.050102, 22.0], [100.590302, 10.0], [121.029701, 32.0], [123.045097, 36.0], [134.037598, 64.0], [135.045197, 999.0], [160.016907, 58.0], [165.026398, 11.0], [175.039597, 49.0], [179.034897, 419.0], [235.998795, 11.0], [243.6017, 12.0], [265.139191, 12.0], [283.047485, 12.0], [337.092712, 167.0], [341.087402, 35.0], [381.222504, 12.0], [473.145111, 37.0], [504.954803, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 108.0578 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS267:Person30_RBC_elder_NEG:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324023", "EXTRACTSCAN": "2484", "SCANS": "2484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-67a5fab24ac50b2b27fb"}, "peaks": [[85.028, 17.0], [85.028603, 64.0], [85.029198, 131.0], [85.0298, 180.0], [85.030403, 174.0], [85.030998, 116.0], [85.031601, 47.0], [95.012398, 26.0], [95.0131, 74.0], [95.013802, 122.0], [95.014503, 137.0], [95.015198, 107.0], [95.0159, 56.0], [95.016602, 15.0], [99.007797, 13.0], [99.008499, 21.0], [99.0093, 22.0], [99.010002, 16.0], [103.003197, 14.0], [103.003998, 19.0], [103.004799, 16.0], [107.050201, 11.0], [107.051003, 12.0], [109.908501, 17.0], [109.909401, 29.0], [109.910301, 34.0], [109.911102, 27.0], [109.912003, 14.0], [113.021698, 96.0], [113.022598, 365.0], [113.023499, 740.0], [113.024498, 999.0], [113.025398, 949.0], [113.026299, 626.0], [113.027199, 258.0], [113.028099, 39.0], [175.019302, 52.0], [175.020996, 169.0], [175.022797, 311.0], [175.024506, 387.0], [175.026306, 337.0], [175.028, 199.0], [175.0298, 68.0], [197.230301, 17.0], [197.232407, 37.0], [197.234497, 52.0], [197.236603, 51.0], [197.238602, 34.0], [197.240707, 13.0], [227.899506, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 370.1827 Da; putative annotation: N/A; putative formula: C19H32O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:5-2:scan:352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324024", "EXTRACTSCAN": "2485", "SCANS": "2485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4190000000-b9d4a9718285c1a1ee6c"}, "peaks": [[58.3699, 18.0], [73.259697, 22.0], [79.957497, 241.0], [80.965401, 195.0], [83.599297, 21.0], [90.244102, 21.0], [90.805603, 24.0], [96.960297, 37.0], [101.536797, 24.0], [131.339005, 21.0], [132.045593, 86.0], [154.944504, 25.0], [165.0681, 21.0], [210.304306, 32.0], [210.322495, 27.0], [210.664795, 20.0], [212.002594, 999.0], [213.007004, 21.0], [234.825897, 22.0], [369.174408, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9E,11Z)-8-Hydroxyoctadeca-9,11-dienoic acid (delta mass: 102.0321 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001_134-17:scan:2159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324025", "EXTRACTSCAN": "2486", "SCANS": "2486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1390000000-583fe8971be70e0ce758"}, "peaks": [[51.7019, 10.0], [55.785999, 11.0], [58.8564, 11.0], [60.054901, 50.0], [60.057899, 16.0], [67.059799, 10.0], [72.055496, 12.0], [75.007004, 22.0], [76.971298, 10.0], [93.282402, 10.0], [101.022903, 22.0], [106.461098, 12.0], [119.033699, 127.0], [138.295898, 11.0], [143.914993, 11.0], [148.109695, 12.0], [155.106903, 20.0], [156.797104, 11.0], [171.101501, 45.0], [183.101898, 109.0], [183.138397, 25.0], [195.138199, 44.0], [221.404907, 12.0], [277.216888, 110.0], [295.227997, 999.0], [315.725189, 10.0], [356.976898, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 618.2814 Da; putative annotation: N/A; putative formula: C33H34N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1213.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324026", "EXTRACTSCAN": "2487", "SCANS": "2487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0251090000-8d7bba9b68af46578795"}, "peaks": [[152.990906, 74.0], [152.992706, 163.0], [152.994507, 258.0], [152.996307, 272.0], [152.998093, 181.0], [152.999893, 91.0], [153.001694, 26.0], [241.003204, 74.0], [241.006805, 148.0], [241.0103, 224.0], [241.013901, 214.0], [241.017395, 136.0], [241.020996, 62.0], [279.219208, 58.0], [279.223694, 179.0], [279.228088, 310.0], [279.232513, 409.0], [279.236908, 324.0], [279.241394, 191.0], [279.245789, 66.0], [280.230988, 27.0], [280.235413, 37.0], [280.239899, 32.0], [315.034088, 41.0], [315.039398, 99.0], [315.044708, 162.0], [315.049988, 186.0], [315.055298, 130.0], [315.060608, 70.0], [415.206909, 33.0], [415.214996, 63.0], [415.222992, 92.0], [415.230988, 83.0], [415.239014, 51.0], [595.223083, 22.0], [595.236877, 62.0], [595.250671, 220.0], [595.264404, 533.0], [595.278198, 872.0], [595.291992, 999.0], [595.305725, 703.0], [595.319519, 380.0], [595.333313, 116.0], [595.346985, 34.0], [596.257385, 39.0], [596.271179, 81.0], [596.284973, 126.0], [596.298828, 128.0], [596.312622, 83.0], [596.326477, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 340.1314 Da; putative annotation: N/A; putative formula: C20H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324027", "EXTRACTSCAN": "2488", "SCANS": "2488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-7901001000-75be61d1df6753c7414b"}, "peaks": [[56.948002, 39.0], [59.012402, 631.0], [60.2393, 42.0], [71.012398, 663.0], [73.028, 80.0], [79.499298, 58.0], [85.028, 94.0], [89.022903, 999.0], [89.990303, 43.0], [93.579201, 45.0], [95.012398, 77.0], [96.968102, 58.0], [97.028397, 67.0], [101.023003, 687.0], [112.049797, 52.0], [113.023102, 467.0], [117.436798, 60.0], [119.0336, 383.0], [125.023003, 273.0], [131.033798, 163.0], [135.639893, 55.0], [136.0159, 62.0], [143.033997, 124.0], [151.038895, 603.0], [156.115494, 62.0], [161.044403, 241.0], [166.469696, 55.0], [175.096207, 119.0], [179.055298, 136.0], [221.065704, 242.0], [263.076813, 70.0], [284.148407, 75.0], [306.456604, 60.0], [323.099396, 139.0], [357.13501, 518.0], [388.479401, 62.0], [452.389404, 55.0], [457.083496, 246.0], [488.103302, 91.0], [635.166687, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 240.0634 Da; putative annotation: N/A; putative formula: C11H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324028", "EXTRACTSCAN": "2489", "SCANS": "2489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9510000000-59ccb3e2f8c2e01745f4"}, "peaks": [[56.971401, 81.0], [59.012501, 999.0], [66.424004, 77.0], [67.948097, 69.0], [68.996696, 383.0], [69.459999, 534.0], [71.012398, 535.0], [71.849297, 74.0], [73.028, 109.0], [83.598801, 74.0], [86.7248, 74.0], [89.023003, 384.0], [93.033501, 152.0], [95.049004, 95.0], [96.777496, 164.0], [101.023003, 274.0], [110.285103, 86.0], [113.022797, 150.0], [119.033401, 178.0], [137.022598, 148.0], [137.058899, 365.0], [144.919006, 86.0], [153.054092, 197.0], [167.248199, 88.0], [195.065399, 649.0], [239.054794, 129.0], [242.933899, 80.0], [255.087097, 176.0], [257.067596, 428.0], [322.500305, 91.0], [326.289886, 105.0], [389.111694, 95.0], [404.126007, 117.0], [419.145111, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rutin - 40.0 eV (delta mass: 176.1025 Da; putative annotation: N/A; putative formula: C12H16O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D8_Tomato:scan:1052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324029", "EXTRACTSCAN": "2490", "SCANS": "2490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0129002000-72c0642dcb9a7c2b7b2a"}, "peaks": [[121.029404, 11.0], [151.004196, 116.0], [163.004593, 21.0], [178.998505, 75.0], [243.031006, 27.0], [255.029205, 138.0], [271.026794, 255.0], [283.024811, 10.0], [300.026093, 999.0], [301.034088, 373.0], [609.148682, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 62.9955 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_93LM_GW-7986-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run65:scan:1928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324030", "EXTRACTSCAN": "2491", "SCANS": "2491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0004900000-57829a6c94f3f455be5b"}, "peaks": [[61.9879, 27.0], [151.003906, 15.0], [178.998901, 13.0], [255.030106, 15.0], [271.025208, 32.0], [300.027802, 386.0], [301.035706, 126.0], [463.088409, 999.0], [526.191284, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.0316 Da; putative annotation: CIS-CAFFEIC ACID; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:4835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324031", "EXTRACTSCAN": "2492", "SCANS": "2492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6901000000-009399424da885d1723f"}, "peaks": [[58.005402, 36.0], [59.013199, 234.0], [71.013298, 458.0], [72.992599, 72.0], [73.0289, 11.0], [83.013603, 22.0], [85.029198, 65.0], [87.008598, 37.0], [89.0186, 20.0], [89.0242, 424.0], [95.013802, 21.0], [97.029503, 10.0], [101.024399, 182.0], [113.0243, 114.0], [119.034897, 151.0], [131.035202, 20.0], [133.0298, 28.0], [134.037292, 25.0], [135.045197, 999.0], [143.034897, 45.0], [149.046097, 14.0], [161.024597, 95.0], [161.045395, 73.0], [179.035507, 43.0], [179.056396, 246.0], [179.071106, 16.0], [192.095093, 10.0], [203.035797, 10.0], [341.109894, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 186.125 Da; putative annotation: Decanoic acid, 3,5-dihydroxy-; putative formula: C10H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324032", "EXTRACTSCAN": "2493", "SCANS": "2493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvi-9433000000-c6de36c9271cb3ced6f6"}, "peaks": [[54.7584, 13.0], [55.018799, 30.0], [56.385502, 12.0], [57.034401, 24.0], [59.013901, 999.0], [60.546501, 12.0], [71.010101, 27.0], [71.013901, 391.0], [72.992996, 22.0], [73.029404, 35.0], [73.889397, 12.0], [83.014099, 34.0], [84.0214, 17.0], [85.029602, 105.0], [86.0009, 15.0], [87.008598, 26.0], [89.024399, 221.0], [91.458099, 37.0], [91.463997, 30.0], [92.2379, 15.0], [95.013901, 24.0], [99.044998, 14.0], [101.024498, 166.0], [113.0243, 97.0], [119.035202, 92.0], [120.3899, 13.0], [127.113197, 114.0], [132.683701, 14.0], [139.112793, 24.0], [155.108002, 70.0], [157.123398, 320.0], [168.630295, 15.0], [171.139893, 21.0], [185.118607, 55.0], [199.134598, 42.0], [203.128998, 752.0], [203.148499, 23.0], [245.139206, 46.0], [249.023499, 19.0], [365.181793, 925.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 314.1732 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_B1:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324033", "EXTRACTSCAN": "2494", "SCANS": "2494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8496000000-127acfec7e42d1253060"}, "peaks": [[59.013302, 815.0], [71.013397, 132.0], [87.040703, 29.0], [89.0242, 243.0], [101.024399, 102.0], [109.066002, 42.0], [110.027496, 29.0], [113.024597, 44.0], [119.035103, 82.0], [121.066498, 36.0], [132.642899, 26.0], [179.071198, 169.0], [181.486603, 26.0], [189.128998, 92.0], [191.108505, 60.0], [207.139206, 999.0], [209.118607, 87.0], [223.0616, 33.0], [251.128006, 184.0], [269.138397, 36.0], [313.165894, 827.0], [313.200714, 52.0], [391.172485, 27.0], [470.0737, 29.0], [493.230591, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 102.0314 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-2-E127_IR002__293:scan:3015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324034", "EXTRACTSCAN": "2495", "SCANS": "2495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-9302000000-5ac3f9e518635f1b4e7a"}, "peaks": [[55.017101, 21.0], [57.9967, 16.0], [59.012199, 999.0], [69.033203, 17.0], [71.012199, 426.0], [73.027802, 150.0], [78.346298, 15.0], [83.012299, 206.0], [84.8536, 16.0], [85.027901, 99.0], [87.007004, 149.0], [89.022797, 289.0], [95.012199, 28.0], [101.022697, 273.0], [113.022903, 310.0], [119.033302, 70.0], [125.022202, 16.0], [126.1381, 16.0], [131.0336, 22.0], [143.033203, 42.0], [161.044495, 30.0], [179.054398, 24.0], [183.3526, 19.0], [323.098297, 34.0], [341.108398, 541.0], [383.120605, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.0733 Da; putative annotation: IPTG CollisionEnergy:205060; putative formula: C9H16O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324035", "EXTRACTSCAN": "2496", "SCANS": "2496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fri-6920000000-4e3dfd53b12d9287dfd4"}, "peaks": [[57.033798, 37.0], [58.005299, 89.0], [59.013199, 513.0], [71.013298, 801.0], [72.992599, 160.0], [73.029099, 32.0], [80.269699, 20.0], [81.662102, 20.0], [83.013496, 52.0], [85.029198, 156.0], [87.008499, 133.0], [89.024101, 797.0], [93.0345, 57.0], [95.013901, 112.0], [101.024399, 374.0], [107.050598, 27.0], [109.029503, 45.0], [113.024498, 246.0], [117.034599, 166.0], [119.035103, 367.0], [119.050003, 255.0], [129.071198, 21.0], [131.034607, 41.0], [133.029495, 148.0], [133.065308, 50.0], [133.638702, 21.0], [135.045395, 23.0], [143.0354, 67.0], [143.049393, 29.0], [145.029999, 26.0], [145.065903, 409.0], [147.045395, 30.0], [149.0457, 35.0], [153.019608, 23.0], [157.065598, 92.0], [159.045303, 31.0], [161.046906, 51.0], [161.060806, 252.0], [171.045502, 22.0], [173.060394, 77.0], [179.056107, 228.0], [189.055695, 999.0], [201.055603, 554.0], [207.066803, 29.0], [219.066299, 371.0], [296.014893, 88.0], [297.022705, 35.0], [311.039001, 26.0], [312.044586, 26.0], [327.070404, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 114.6931 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.924000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_30.75:scan:1151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324036", "EXTRACTSCAN": "2497", "SCANS": "2497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0130014900-d76b6ebb85a6bbad54af"}, "peaks": [[59.014198, 15.0], [85.028801, 11.0], [87.009399, 25.0], [101.024803, 20.0], [113.025101, 76.0], [142.052002, 17.0], [143.034302, 14.0], [161.045502, 39.0], [168.065506, 11.0], [170.045807, 13.0], [179.058105, 13.0], [255.233002, 33.0], [280.261993, 49.0], [281.247009, 16.0], [290.0867, 364.0], [408.146515, 22.0], [438.143585, 39.0], [518.491577, 26.0], [536.158325, 16.0], [536.502808, 100.0], [572.178772, 38.0], [655.214722, 84.0], [673.227173, 437.0], [674.231201, 25.0], [680.534302, 59.0], [698.550171, 54.0], [713.488098, 20.0], [719.4953, 18.0], [755.487915, 10.0], [757.910828, 999.0], [758.411499, 186.0], [787.56427, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 612.2212 Da; putative annotation: N/A; putative formula: C24H42N2O12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324037", "EXTRACTSCAN": "2498", "SCANS": "2498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-6901000000-dcef66f0c7dcd25b32bd"}, "peaks": [[59.0126, 509.0], [66.890602, 42.0], [71.012497, 504.0], [87.007004, 48.0], [89.023003, 927.0], [101.0233, 311.0], [113.023102, 274.0], [119.033798, 421.0], [131.034103, 63.0], [143.033401, 109.0], [161.044296, 179.0], [162.031097, 54.0], [177.054398, 394.0], [179.039307, 50.0], [179.055206, 999.0], [188.304596, 47.0], [387.144806, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-Coumaroylquinic acid (delta mass: 162.0328 Da; putative annotation: N/A; putative formula: C10H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324038", "EXTRACTSCAN": "2499", "SCANS": "2499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0905000000-f0097af319ed3a21ffd7"}, "peaks": [[67.757301, 45.0], [119.049202, 27.0], [155.033203, 11.0], [161.023895, 25.0], [163.0392, 999.0], [173.045105, 73.0], [191.056, 60.0], [335.077087, 20.0], [337.093506, 700.0], [482.267487, 11.0], [499.124512, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 920.9959 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1278.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3209:scan:387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324039", "EXTRACTSCAN": "2500", "SCANS": "2500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0149000000-d1b8c00675ba8fb0f4fa"}, "peaks": [[93.037697, 18.0], [122.037201, 23.0], [135.046204, 52.0], [154.024902, 14.0], [170.343307, 23.0], [191.106003, 47.0], [213.042801, 15.0], [272.025513, 24.0], [297.14801, 531.0], [315.163391, 86.0], [346.155212, 13.0], [356.109009, 15.0], [357.170593, 999.0], [357.228485, 17.0], [358.171814, 72.0], [359.177307, 13.0], [379.153809, 15.0], [542.855225, 11.0], [561.190125, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 166.0995 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324040", "EXTRACTSCAN": "2501", "SCANS": "2501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9611000000-c2b798df7d974c6d8032"}, "peaks": [[59.012798, 999.0], [59.016201, 36.0], [71.012802, 635.0], [71.016899, 45.0], [72.992302, 49.0], [73.028397, 68.0], [83.012604, 35.0], [85.028503, 111.0], [87.007698, 72.0], [89.016998, 31.0], [89.023399, 801.0], [90.026802, 26.0], [95.012802, 39.0], [97.028801, 25.0], [101.023399, 330.0], [109.028603, 31.0], [111.044296, 60.0], [113.023399, 232.0], [119.033798, 239.0], [121.064598, 28.0], [123.043999, 32.0], [127.074997, 25.0], [131.033997, 31.0], [151.039307, 32.0], [165.055695, 24.0], [165.075394, 37.0], [165.0914, 914.0], [166.094604, 101.0], [167.034897, 48.0], [179.035507, 41.0], [187.076202, 48.0], [213.090698, 48.0], [215.108795, 43.0], [215.141907, 26.0], [217.668304, 137.0], [239.106598, 26.0], [257.119904, 44.0], [259.131714, 43.0], [270.051514, 26.0], [285.077789, 51.0], [285.112213, 31.0], [301.072205, 26.0], [301.108307, 36.0], [301.144989, 30.0], [303.089386, 31.0], [303.124512, 98.0], [303.158295, 41.0], [303.277588, 24.0], [345.098602, 46.0], [345.147614, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Phe (delta mass: 37.9732 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB18:scan:1592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324041", "EXTRACTSCAN": "2502", "SCANS": "2502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0590000000-d4f9264afc11764d061e"}, "peaks": [[91.055801, 26.0], [103.054802, 65.0], [129.102798, 358.0], [147.045105, 128.0], [164.070801, 153.0], [233.165695, 147.0], [255.230301, 59.0], [277.156586, 999.0], [279.161011, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 82.0249 Da; putative annotation: N/A; putative formula: C5H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.559000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_12.74:scan:1616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324042", "EXTRACTSCAN": "2503", "SCANS": "2503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000000090-2692dec270db2d056323"}, "peaks": [[241.013794, 25.0], [255.233795, 38.0], [281.248413, 45.0], [391.22641, 16.0], [417.239807, 17.0], [553.2854, 23.0], [579.285583, 14.0], [597.297119, 11.0], [835.53772, 999.0], [857.515076, 35.0], [917.488281, 15.0], [917.539673, 39.0], [917.588501, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00691 PI 36:1 (delta mass: 82.0005 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.566000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_31.46:scan:1976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324043", "EXTRACTSCAN": "2504", "SCANS": "2504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000000090-c98adc1835a0a34a9070"}, "peaks": [[241.013397, 23.0], [281.246185, 32.0], [283.262604, 40.0], [419.256195, 28.0], [581.307373, 35.0], [863.55719, 999.0], [945.524475, 14.0], [945.560425, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 105.0413 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_04:scan:4544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324044", "EXTRACTSCAN": "2505", "SCANS": "2505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-5911200000-949f431725dd39321b61"}, "peaks": [[59.012402, 492.0], [62.007801, 71.0], [65.966003, 80.0], [71.012299, 389.0], [73.028099, 104.0], [77.089699, 72.0], [88.471603, 66.0], [89.022903, 462.0], [101.022903, 605.0], [104.033699, 999.0], [113.023003, 159.0], [114.310303, 66.0], [119.033798, 138.0], [161.044296, 283.0], [179.054794, 697.0], [200.549896, 155.0], [221.065903, 124.0], [235.940094, 73.0], [258.686401, 66.0], [306.124115, 77.0], [381.139893, 452.0], [411.14801, 551.0], [428.175995, 81.0], [446.188202, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 116.0098 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_07:scan:5051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324045", "EXTRACTSCAN": "2506", "SCANS": "2506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-7b2c8d2ea6b465365101"}, "peaks": [[59.012402, 35.0], [71.012199, 86.0], [72.991501, 15.0], [73.027702, 11.0], [89.022903, 36.0], [101.022797, 45.0], [115.002098, 57.0], [133.012497, 68.0], [163.059799, 14.0], [181.070297, 999.0], [297.081299, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3-Phenyllactic acid (delta mass: 203.0783 Da; putative annotation: N/A; putative formula: C5H5N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_Mt1B1:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324046", "EXTRACTSCAN": "2507", "SCANS": "2507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0900000000-46bbde328f4fbfb7d925"}, "peaks": [[68.995796, 63.0], [72.9925, 47.0], [91.053001, 39.0], [103.054604, 126.0], [112.986198, 59.0], [119.050201, 83.0], [122.061798, 15.0], [147.044601, 801.0], [165.056107, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 836.2075 Da; putative annotation: N/A; putative formula: C44H40N2O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1011.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324047", "EXTRACTSCAN": "2508", "SCANS": "2508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2940000000-4a2137bbf98df836ebac"}, "peaks": [[57.293598, 11.0], [58.5662, 11.0], [59.0131, 20.0], [64.146103, 11.0], [64.969597, 14.0], [69.702003, 11.0], [71.013199, 77.0], [72.9925, 157.0], [85.029099, 242.0], [88.472603, 12.0], [89.024101, 15.0], [95.013603, 68.0], [101.024002, 17.0], [103.003304, 18.0], [110.3293, 14.0], [113.024399, 999.0], [114.887802, 12.0], [115.003799, 60.0], [121.758499, 13.0], [128.305496, 13.0], [131.0354, 23.0], [133.014496, 103.0], [141.001602, 121.0], [148.909607, 68.0], [168.975403, 58.0], [175.024704, 384.0], [198.059204, 93.0], [206.988693, 57.0], [211.584396, 12.0], [220.968704, 68.0], [222.910095, 21.0], [284.0961, 476.0], [298.112396, 254.0], [299.11441, 18.0], [460.13031, 17.0], [672.107178, 16.0], [683.531128, 16.0], [721.411377, 16.0], [909.740784, 15.0], [946.49707, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 140.0088 Da; putative annotation: N/A; putative formula: C10H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_W:scan:143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324048", "EXTRACTSCAN": "2509", "SCANS": "2509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-de6762c81dd1135ea861"}, "peaks": [[57.033901, 14.0], [85.028999, 97.0], [87.008301, 244.0], [96.959702, 76.0], [111.008598, 832.0], [112.012001, 30.0], [127.001198, 19.0], [129.019302, 51.0], [151.000793, 13.0], [156.999695, 14.0], [169.0121, 19.0], [173.009094, 65.0], [191.019806, 999.0], [192.023193, 39.0], [213.001907, 63.0], [227.005096, 12.0], [232.874298, 78.0], [250.884201, 21.0], [330.841888, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 40.0 eV (delta mass: 88.0674 Da; putative annotation: N/A; putative formula: C8H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324049", "EXTRACTSCAN": "2510", "SCANS": "2510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ae9-9600200000-a18f774412cb0c71195f"}, "peaks": [[59.012501, 999.0], [62.123699, 78.0], [67.883598, 75.0], [69.813103, 269.0], [71.012497, 583.0], [73.027802, 84.0], [85.028, 115.0], [87.007698, 70.0], [89.023003, 477.0], [92.258202, 79.0], [95.012703, 107.0], [96.7798, 129.0], [101.022903, 391.0], [108.759804, 90.0], [110.967697, 84.0], [111.0075, 74.0], [113.023003, 278.0], [119.033401, 194.0], [121.447701, 73.0], [124.014999, 109.0], [125.022797, 250.0], [130.100296, 83.0], [143.033005, 94.0], [161.044296, 209.0], [168.005005, 141.0], [179.054993, 298.0], [265.050201, 138.0], [269.1026, 166.0], [317.115509, 83.0], [343.117004, 203.0], [431.106293, 531.0], [431.1604, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 921.0212 Da; putative annotation: N/A; putative formula: C35H23N9O14S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1160.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8368:scan:273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324050", "EXTRACTSCAN": "2511", "SCANS": "2511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0490000000-f3fd077a1aee937ad2cc"}, "peaks": [[175.011505, 13.0], [180.070297, 50.0], [193.077698, 92.0], [195.092606, 471.0], [196.1008, 23.0], [212.056793, 13.0], [221.071899, 204.0], [222.076202, 16.0], [239.083206, 999.0], [240.087097, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 1233.4551 Da; putative annotation: N/A; putative formula: C66H71N7O13S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1437.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G3_RG3_01_8389:scan:490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324051", "EXTRACTSCAN": "2512", "SCANS": "2512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0960000300-cdef7f1194b5734f6668"}, "peaks": [[145.052902, 146.0], [160.076508, 999.0], [161.078903, 46.0], [178.087494, 81.0], [187.0401, 19.0], [189.054504, 11.0], [204.065994, 752.0], [205.068802, 59.0], [217.049103, 35.0], [222.077301, 43.0], [231.063507, 10.0], [247.062302, 11.0], [259.062408, 47.0], [273.075989, 23.0], [291.08609, 16.0], [333.097412, 16.0], [369.119385, 57.0], [393.119995, 11.0], [411.13089, 31.0], [453.138, 28.0], [658.215271, 48.0], [659.225098, 16.0], [676.220825, 12.0], [718.236328, 370.0], [719.243225, 94.0], [720.239807, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1308.5671 Da; putative annotation: N/A; putative formula: C79H80N4O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1483.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_GG5_01_8341:scan:358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324052", "EXTRACTSCAN": "2513", "SCANS": "2513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900100000-39a0b33c370a13c46511"}, "peaks": [[71.013199, 11.0], [85.0289, 101.0], [95.011597, 30.0], [103.004204, 55.0], [113.024696, 999.0], [114.026802, 21.0], [129.019897, 11.0], [131.033798, 19.0], [149.0439, 13.0], [167.001099, 16.0], [175.026398, 369.0], [193.038803, 58.0], [325.078094, 35.0], [435.160309, 10.0], [455.308685, 14.0], [748.327209, 15.0], [907.213379, 13.0], [1483.616577, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-tryptophan (delta mass: 334.0805 Da; putative annotation: N/A; putative formula: C17H21OP3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S4:scan:3182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324053", "EXTRACTSCAN": "2514", "SCANS": "2514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-87e2422ef8012c7a381d"}, "peaks": [[58.028198, 11.0], [70.028198, 26.0], [74.023201, 100.0], [98.0233, 25.0], [116.033997, 39.0], [116.049301, 21.0], [201.102707, 16.0], [203.081894, 196.0], [244.970398, 16.0], [245.093002, 999.0], [245.2267, 13.0], [246.0961, 56.0], [289.083313, 171.0], [579.172302, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Arabitol (delta mass: 118.0264 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-2-E189_IR002_254:scan:1299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324054", "EXTRACTSCAN": "2515", "SCANS": "2515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9700000000-df762f16ab17a628133f"}, "peaks": [[59.0121, 49.0], [71.012299, 96.0], [73.027802, 999.0], [89.022697, 48.0], [101.022598, 77.0], [117.0177, 58.0], [133.048996, 17.0], [151.059799, 877.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 198.0296 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:42", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324055", "EXTRACTSCAN": "2516", "SCANS": "2516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ar-6905000000-5fccd8818b810bb0a6d1"}, "peaks": [[59.0131, 427.0], [71.012901, 332.0], [73.028503, 59.0], [85.028702, 49.0], [87.008301, 36.0], [89.024002, 665.0], [95.013397, 11.0], [97.029404, 12.0], [101.0242, 457.0], [101.031097, 12.0], [113.024399, 234.0], [119.034599, 160.0], [125.024101, 50.0], [131.034805, 52.0], [143.034805, 103.0], [149.0448, 34.0], [161.045898, 172.0], [179.057098, 860.0], [203.055405, 12.0], [221.065903, 170.0], [235.084396, 12.0], [281.088104, 29.0], [323.098999, 48.0], [341.110199, 262.0], [383.121185, 999.0], [443.139313, 60.0], [503.162201, 20.0], [539.133179, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 98.0734 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46LM_BESC-388-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run102:scan:429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324056", "EXTRACTSCAN": "2517", "SCANS": "2517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-58bab68f067c94a74319"}, "peaks": [[59.013302, 37.0], [71.013397, 123.0], [73.0289, 14.0], [74.946297, 11.0], [85.029198, 17.0], [87.008598, 86.0], [99.008904, 13.0], [101.024902, 12.0], [113.0242, 18.0], [115.003799, 442.0], [123.044899, 12.0], [125.024101, 11.0], [151.076599, 28.0], [167.0354, 44.0], [175.024902, 999.0], [193.086502, 12.0], [211.097305, 24.0], [273.042297, 10.0], [273.076385, 28.0], [273.099792, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 340.13 Da; putative annotation: N/A; putative formula: C14H21N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:9531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324057", "EXTRACTSCAN": "2518", "SCANS": "2518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07kr-9511000000-99d542d07ea41e1b1535"}, "peaks": [[50.6814, 67.0], [54.528702, 68.0], [55.976101, 74.0], [59.013199, 751.0], [61.937599, 67.0], [65.588097, 73.0], [65.926598, 86.0], [68.139702, 85.0], [70.781898, 82.0], [71.013397, 620.0], [71.908302, 77.0], [79.466202, 76.0], [82.367599, 76.0], [86.131599, 90.0], [89.0242, 999.0], [91.9133, 192.0], [92.624496, 82.0], [101.0243, 425.0], [112.985802, 230.0], [113.024498, 311.0], [119.035004, 518.0], [123.786499, 91.0], [131.0354, 119.0], [133.834198, 101.0], [169.014297, 140.0], [179.056, 355.0], [205.086807, 173.0], [220.261993, 104.0], [221.945206, 86.0], [263.10141, 86.0], [271.128113, 96.0], [298.420593, 106.0], [308.93689, 89.0], [313.256805, 99.0], [327.12381, 387.0], [375.120087, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propane-1,2,3-tricarboxylic acid - 40.0 eV (delta mass: 84.977 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-rf:scan:6534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324058", "EXTRACTSCAN": "2519", "SCANS": "2519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3900000000-c4b8ed1bbca79b6ab959"}, "peaks": [[61.9879, 67.0], [69.031097, 335.0], [71.0103, 134.0], [72.989899, 57.0], [81.032097, 57.0], [87.043999, 201.0], [88.031502, 67.0], [97.071297, 57.0], [98.015198, 57.0], [110.010002, 57.0], [112.046204, 57.0], [113.016701, 134.0], [113.977997, 57.0], [114.999001, 57.0], [119.010696, 67.0], [130.018707, 57.0], [131.033401, 134.0], [138.0177, 57.0], [143.978302, 57.0], [153.122604, 57.0], [154.028198, 57.0], [157.009506, 999.0], [170.0383, 57.0], [172.0177, 57.0], [174.503998, 57.0], [174.868103, 57.0], [175.0242, 201.0], [178.988205, 57.0], [182.081299, 57.0], [188.051895, 57.0], [191.043304, 57.0], [199.956207, 67.0], [200.164902, 57.0], [216.909195, 57.0], [241.887802, 67.0], [259.937103, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Quinolinediol (delta mass: 115.0504 Da; putative annotation: N/A; putative formula: C2H5N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-rf:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324059", "EXTRACTSCAN": "2520", "SCANS": "2520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-abc4da2bf82dbf5a37dd"}, "peaks": [[41.001202, 34.0], [41.996201, 34.0], [59.0098, 101.0], [61.986198, 69.0], [77.038498, 34.0], [80.959198, 34.0], [81.947304, 34.0], [87.007698, 34.0], [89.0382, 34.0], [104.049698, 69.0], [108.0411, 17.0], [109.032303, 34.0], [110.013298, 17.0], [111.040199, 17.0], [122.030502, 52.0], [123.0448, 34.0], [131.032196, 153.0], [132.046005, 98.0], [133.026505, 34.0], [135.0392, 86.0], [136.078201, 34.0], [137.019196, 34.0], [138.056, 52.0], [145.0616, 34.0], [147.036896, 17.0], [149.047806, 34.0], [151.043106, 17.0], [153.042892, 17.0], [157.062607, 17.0], [158.032806, 17.0], [159.029007, 168.0], [159.539902, 17.0], [160.035507, 999.0], [161.046997, 52.0], [163.074005, 34.0], [172.030899, 52.0], [185.032806, 34.0], [187.032104, 34.0], [189.053696, 34.0], [201.0867, 34.0], [203.070602, 52.0], [213.094894, 34.0], [227.057907, 34.0], [230.051498, 17.0], [231.060898, 17.0], [239.061096, 34.0], [245.082901, 52.0], [257.078491, 86.0], [275.092804, 34.0], [275.193115, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 71.9833 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Brachy-4d-3_IR002__255:scan:2121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324060", "EXTRACTSCAN": "2521", "SCANS": "2521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9400000000-0f0fca40ff03724980e6"}, "peaks": [[53.903198, 21.0], [55.0172, 293.0], [56.692699, 22.0], [57.874901, 19.0], [58.0042, 40.0], [58.923599, 22.0], [59.0121, 999.0], [59.546299, 24.0], [62.1511, 27.0], [62.162601, 22.0], [70.6157, 24.0], [71.0121, 426.0], [72.991203, 44.0], [82.141296, 28.0], [82.3759, 26.0], [87.006798, 25.0], [89.022598, 327.0], [97.463898, 27.0], [100.985703, 32.0], [115.9189, 798.0], [116.926003, 28.0], [118.924698, 27.0], [121.062698, 28.0], [160.840607, 129.0], [161.007401, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl trans-caffeate (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324061", "EXTRACTSCAN": "2522", "SCANS": "2522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-a16d60bd2b0424faee7c"}, "peaks": [[72.991501, 11.0], [91.800697, 16.0], [133.028305, 18.0], [134.035797, 19.0], [135.0439, 120.0], [137.023102, 22.0], [161.0233, 60.0], [179.033798, 112.0], [190.026703, 25.0], [205.050095, 31.0], [206.057297, 19.0], [207.065506, 999.0], [215.034698, 39.0], [266.057709, 36.0], [295.060211, 10.0], [325.072601, 33.0], [369.098907, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 59.0819 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P24:scan:34172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324062", "EXTRACTSCAN": "2523", "SCANS": "2523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0098000000-317f1d8d7b113c3d7824"}, "peaks": [[149.306107, 49.0], [173.050201, 465.0], [185.051193, 245.0], [201.047806, 377.0], [205.720505, 49.0], [227.064499, 157.0], [227.064499, 343.0], [227.066895, 460.0], [229.072998, 103.0], [255.953506, 387.0], [269.012512, 436.0], [270.944489, 171.0], [271.036102, 563.0], [271.043915, 455.0], [271.0466, 372.0], [271.051788, 578.0], [271.051788, 597.0], [271.051788, 764.0], [271.051788, 999.0], [271.054413, 299.0], [271.054413, 588.0], [272.052094, 152.0], [315.012909, 338.0], [315.029907, 348.0], [315.035492, 353.0], [315.035492, 421.0], [315.0383, 255.0], [315.0383, 357.0], [315.0383, 480.0], [315.0383, 529.0], [315.041107, 157.0], [315.041107, 338.0], [315.041107, 446.0], [315.041107, 744.0], [315.044006, 524.0], [315.046814, 260.0], [315.046814, 299.0], [315.046814, 774.0], [315.049591, 348.0], [315.049591, 470.0], [315.396606, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_E6:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324063", "EXTRACTSCAN": "2524", "SCANS": "2524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-cb3588131a0283b27b2b"}, "peaks": [[57.033901, 29.0], [59.0131, 21.0], [83.049896, 10.0], [93.034203, 11.0], [107.050201, 12.0], [125.097099, 33.0], [145.087601, 13.0], [149.060699, 999.0], [155.107193, 11.0], [163.076401, 143.0], [170.735306, 10.0], [171.102295, 13.0], [187.097794, 54.0], [189.091995, 18.0], [195.063995, 19.0], [199.096497, 11.0], [201.114105, 24.0], [207.102997, 33.0], [209.079193, 11.0], [215.128693, 16.0], [217.108307, 36.0], [225.114594, 22.0], [313.144501, 228.0], [339.140411, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Thr (delta mass: 44.0255 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_12:scan:5319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324064", "EXTRACTSCAN": "2525", "SCANS": "2525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-53717197d3f01715a4ae"}, "peaks": [[74.023697, 172.0], [85.028397, 17.0], [87.055298, 108.0], [118.049698, 46.0], [129.018402, 44.0], [131.015793, 15.0], [131.045105, 999.0], [131.068497, 14.0], [132.0495, 30.0], [148.042496, 27.0], [157.060699, 46.0], [175.071503, 254.0], [176.0746, 18.0], [218.987198, 27.0], [219.051102, 23.0], [219.098007, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 253.1395 Da; putative annotation: N/A; putative formula: C8H15N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096866_n:scan:810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324065", "EXTRACTSCAN": "2526", "SCANS": "2526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8900000000-2dd5f8df516857cb5721"}, "peaks": [[51.2929, 23.0], [57.033001, 82.0], [59.012402, 570.0], [60.0158, 62.0], [71.012398, 444.0], [72.015602, 66.0], [83.048798, 45.0], [85.027901, 49.0], [89.022903, 999.0], [89.179497, 30.0], [90.026299, 163.0], [99.0438, 46.0], [101.022903, 368.0], [102.026199, 147.0], [109.4972, 36.0], [113.023102, 227.0], [114.026604, 77.0], [114.217201, 32.0], [115.198402, 34.0], [119.0336, 370.0], [120.036903, 113.0], [125.023102, 70.0], [126.026703, 68.0], [131.033798, 58.0], [143.033997, 91.0], [144.036804, 45.0], [149.044403, 38.0], [150.528198, 33.0], [161.044601, 109.0], [162.048401, 53.0], [170.966202, 28.0], [174.3965, 33.0], [177.776703, 32.0], [179.055099, 477.0], [180.057999, 237.0], [260.190308, 32.0], [356.096497, 45.0], [432.194397, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 766.162 Da; putative annotation: N/A; putative formula: C43H30N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1093.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:8769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324066", "EXTRACTSCAN": "2527", "SCANS": "2527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1249100000-916ad9eb4a0edbe80926"}, "peaks": [[58.330101, 15.0], [59.013, 18.0], [60.6078, 15.0], [71.0131, 20.0], [71.708603, 16.0], [83.049797, 58.0], [91.912102, 18.0], [91.914597, 23.0], [93.756897, 19.0], [102.310898, 17.0], [109.029297, 53.0], [121.029503, 101.0], [147.045105, 62.0], [157.533005, 19.0], [179.071396, 75.0], [184.217606, 19.0], [205.086807, 486.0], [206.090805, 33.0], [267.807892, 20.0], [285.899811, 20.0], [327.107513, 17.0], [327.123505, 999.0], [328.126892, 162.0], [477.175995, 174.0], [478.179291, 66.0], [527.11853, 20.0], [619.433594, 19.0], [621.990173, 21.0], [644.199524, 25.0], [828.985474, 21.0], [1057.033325, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 261.0371 Da; putative annotation: N/A; putative formula: C13H12NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH5-0803-NEG:scan:1995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324067", "EXTRACTSCAN": "2528", "SCANS": "2528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08is-2090100000-b8a693d27523a40bfc4b"}, "peaks": [[78.959396, 185.0], [96.970703, 573.0], [138.9776, 43.0], [168.992706, 32.0], [229.016296, 333.0], [230.013397, 463.0], [230.037201, 111.0], [259.025391, 742.0], [260.027008, 999.0], [490.039215, 487.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 173.9648 Da; putative annotation: N/A; putative formula: CH2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_H:scan:3838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324068", "EXTRACTSCAN": "2529", "SCANS": "2529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9105000000-91a046592cfc8005de9b"}, "peaks": [[56.299, 10.0], [59.012299, 20.0], [70.669098, 10.0], [72.594803, 24.0], [78.957603, 999.0], [88.986702, 18.0], [96.968201, 381.0], [102.398804, 10.0], [110.119102, 10.0], [119.016098, 23.0], [129.356003, 12.0], [134.046295, 88.0], [150.979004, 63.0], [169.630905, 11.0], [182.020401, 17.0], [192.990402, 13.0], [211.001099, 67.0], [257.094391, 15.0], [273.667694, 16.0], [295.23819, 11.0], [346.056213, 760.0], [347.0578, 44.0], [359.537903, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Aspartic acid - 40.0 eV (delta mass: 57.9589 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:4179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324069", "EXTRACTSCAN": "2530", "SCANS": "2530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9700000000-1a4581919d63ad3a1dbb"}, "peaks": [[56.9949, 39.0], [56.9953, 47.0], [56.995701, 41.0], [56.996201, 24.0], [59.9841, 34.0], [59.984501, 50.0], [59.984901, 54.0], [59.985401, 43.0], [59.985802, 25.0], [60.987801, 36.0], [60.9883, 45.0], [60.988701, 40.0], [60.989201, 25.0], [71.0121, 75.0], [71.012703, 175.0], [71.013298, 283.0], [71.013802, 304.0], [71.014397, 204.0], [71.014999, 105.0], [71.015503, 31.0], [72.0084, 36.0], [72.008904, 42.0], [72.009499, 33.0], [88.0373, 26.0], [88.038101, 160.0], [88.038902, 475.0], [88.039703, 809.0], [88.040398, 999.0], [88.041199, 744.0], [88.042, 425.0], [88.042801, 144.0], [88.043602, 48.0], [114.018097, 24.0], [114.019203, 34.0], [114.020401, 31.0], [115.001198, 63.0], [115.002403, 124.0], [115.003601, 180.0], [115.0047, 156.0], [115.005898, 93.0], [115.007103, 35.0], [132.024597, 37.0], [132.026093, 187.0], [132.027496, 500.0], [132.0289, 837.0], [132.030396, 986.0], [132.031799, 707.0], [132.033295, 389.0], [132.034698, 126.0], [132.036102, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sulisobenzone (delta mass: 396.1037 Da; putative annotation: N/A; putative formula: C14H26N2O5P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:2222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324070", "EXTRACTSCAN": "2531", "SCANS": "2531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-fa3446046c1951050f34"}, "peaks": [[79.956299, 37.0], [80.964203, 13.0], [219.961105, 15.0], [227.071503, 55.0], [228.042892, 20.0], [228.981094, 13.0], [241.054504, 54.0], [290.997101, 15.0], [307.028595, 999.0], [308.031891, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 152.0661 Da; putative annotation: N/A; putative formula: C9H12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2549:scan:1913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324071", "EXTRACTSCAN": "2532", "SCANS": "2532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ks-0269300000-fbdb895177f7f9e2b97e"}, "peaks": [[119.049103, 101.0], [147.046402, 33.0], [151.041306, 17.0], [160.050797, 23.0], [161.060898, 49.0], [163.076797, 17.0], [166.018799, 21.0], [173.062195, 27.0], [175.038498, 106.0], [177.053604, 30.0], [187.040802, 19.0], [188.048096, 59.0], [189.057404, 110.0], [191.074203, 25.0], [200.050903, 26.0], [201.055099, 71.0], [203.0345, 29.0], [205.051193, 85.0], [218.055893, 13.0], [219.063599, 54.0], [223.111206, 27.0], [238.063507, 35.0], [253.092194, 47.0], [265.082886, 59.0], [267.102814, 186.0], [279.104706, 46.0], [295.097412, 999.0], [297.113708, 31.0], [307.096313, 208.0], [309.105591, 24.0], [323.091309, 25.0], [325.105499, 461.0], [337.107086, 42.0], [339.086487, 985.0], [341.106598, 34.0], [351.083191, 43.0], [361.114014, 35.0], [367.122711, 39.0], [369.096893, 579.0], [397.267487, 45.0], [411.108398, 28.0], [415.170685, 93.0], [421.256012, 42.0], [421.279388, 47.0], [423.13031, 37.0], [423.274292, 327.0], [459.125488, 117.0], [459.232697, 54.0], [459.257904, 29.0], [459.287292, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:7168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324072", "EXTRACTSCAN": "2533", "SCANS": "2533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0209600000-34628d34efbb1afd76d3"}, "peaks": [[73.702301, 23.0], [85.263802, 23.0], [148.744904, 49.0], [148.765198, 28.0], [151.003403, 59.0], [159.0047, 31.0], [173.528305, 47.0], [173.547104, 139.0], [178.997192, 40.0], [255.027893, 34.0], [271.022797, 44.0], [295.825104, 22.0], [300.026306, 721.0], [301.033813, 695.0], [302.038208, 32.0], [324.237701, 24.0], [382.186188, 22.0], [394.298096, 23.0], [421.178711, 22.0], [423.268311, 23.0], [447.092102, 999.0], [448.095886, 83.0], [475.469696, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 59.9483 Da; putative annotation: N/A; putative formula: CO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF74_NEG:scan:1183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324073", "EXTRACTSCAN": "2534", "SCANS": "2534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-d56d9dee7973074040f6"}, "peaks": [[71.013298, 43.0], [83.013199, 47.0], [85.0289, 31.0], [101.023804, 222.0], [113.023804, 99.0], [131.034195, 30.0], [132.976501, 15.0], [144.9953, 18.0], [150.987198, 38.0], [150.9944, 12.0], [163.060303, 999.0], [223.008194, 14.0], [223.0811, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-Desmethylquinidine (delta mass: 79.9577 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324074", "EXTRACTSCAN": "2535", "SCANS": "2535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0109000000-580e8d6690e9c7a47c06"}, "peaks": [[79.956398, 32.0], [80.963997, 12.0], [96.959198, 26.0], [144.0448, 286.0], [144.057907, 12.0], [172.039703, 19.0], [224.065506, 11.0], [226.074005, 50.0], [309.161407, 999.0], [389.11911, 536.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 315.1148 Da; putative annotation: N/A; putative formula: C15H25NS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_17_T10_NEG:scan:3001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324075", "EXTRACTSCAN": "2536", "SCANS": "2536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9040000000-d1288fc1103adbe288f3"}, "peaks": [[79.954399, 35.0], [79.955002, 122.0], [79.955704, 397.0], [79.956398, 720.0], [79.9571, 999.0], [79.957802, 842.0], [79.958397, 506.0], [79.959099, 196.0], [79.959801, 54.0], [80.963203, 89.0], [80.963898, 198.0], [80.9646, 317.0], [80.965302, 337.0], [80.966003, 225.0], [80.966698, 115.0], [80.9674, 33.0], [81.952599, 51.0], [81.9533, 54.0], [81.954002, 37.0], [93.031998, 36.0], [93.032799, 109.0], [93.033699, 186.0], [93.0345, 238.0], [93.0354, 182.0], [93.036201, 105.0], [93.037102, 34.0], [132.042694, 70.0], [132.044098, 119.0], [132.045502, 151.0], [132.046997, 116.0], [132.048401, 68.0], [211.991501, 36.0], [211.994507, 149.0], [211.997406, 359.0], [212.000305, 586.0], [212.003296, 657.0], [212.006195, 455.0], [212.009094, 244.0], [212.011993, 77.0], [234.141296, 39.0], [234.144699, 90.0], [234.148102, 145.0], [234.151505, 158.0], [234.154907, 107.0], [234.158295, 55.0], [314.095612, 50.0], [314.100891, 95.0], [314.106201, 137.0], [314.111511, 120.0], [314.116699, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid (delta mass: 312.0831 Da; putative annotation: N/A; putative formula: C11H8N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3030:scan:166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324076", "EXTRACTSCAN": "2537", "SCANS": "2537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-a47c7cd4de935cd48829"}, "peaks": [[89.024101, 13.0], [135.045303, 85.0], [149.044296, 999.0], [161.020798, 16.0], [179.033493, 209.0], [311.076904, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbine CollisionEnergy:102040 (delta mass: 400.1945 Da; putative annotation: N/A; putative formula: C16H32O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C9_GC9_01_3215:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324077", "EXTRACTSCAN": "2538", "SCANS": "2538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009000000-ecefae6f10b26957e709"}, "peaks": [[176.469894, 51.0], [178.669296, 23.0], [197.113602, 81.0], [303.146515, 262.0], [321.162292, 90.0], [327.084015, 44.0], [335.178802, 656.0], [336.183289, 26.0], [353.18689, 999.0], [354.020111, 70.0], [354.190887, 195.0], [388.700714, 43.0], [399.194092, 216.0], [400.179901, 36.0], [590.733276, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 380.151 Da; putative annotation: N/A; putative formula: C17H32O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_RG3_01_3006:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324078", "EXTRACTSCAN": "2539", "SCANS": "2539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h01-0709000000-8bd827843f05092e4253"}, "peaks": [[107.0495, 34.0], [119.049896, 154.0], [151.079407, 21.0], [153.055405, 32.0], [163.039398, 612.0], [181.0495, 154.0], [195.066101, 761.0], [196.067596, 14.0], [225.093796, 12.0], [227.107895, 11.0], [242.087708, 13.0], [243.104599, 10.0], [253.086105, 41.0], [256.076294, 12.0], [271.094513, 10.0], [303.123993, 954.0], [304.125702, 37.0], [347.109711, 15.0], [379.139709, 999.0], [380.145203, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 314.1626 Da; putative annotation: N/A; putative formula: C20H27O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_GG5_01_3139:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324079", "EXTRACTSCAN": "2540", "SCANS": "2540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0129000000-c093c92bb7d9e027e51e"}, "peaks": [[121.028198, 34.0], [122.038101, 12.0], [156.961594, 10.0], [191.105103, 65.0], [207.102905, 215.0], [219.098801, 36.0], [311.125488, 33.0], [312.131287, 26.0], [313.143188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 80.1205 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324080", "EXTRACTSCAN": "2541", "SCANS": "2541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0900000000-2345a3db27be3572458e"}, "peaks": [[79.955902, 27.0], [96.958702, 61.0], [121.028198, 13.0], [134.036102, 495.0], [137.023193, 62.0], [139.039001, 20.0], [149.059692, 264.0], [178.026306, 590.0], [193.049896, 999.0], [273.007996, 70.0], [273.172699, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 439.1804 Da; putative annotation: N/A; putative formula: C16H29N3O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "618.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324081", "EXTRACTSCAN": "2542", "SCANS": "2542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-4900000000-c93eef8ef74a92c4cfce"}, "peaks": [[59.013599, 151.0], [71.013702, 172.0], [85.029404, 16.0], [87.008698, 37.0], [88.040298, 260.0], [89.024399, 627.0], [101.024399, 144.0], [113.024498, 185.0], [119.034897, 169.0], [125.024101, 19.0], [130.062103, 253.0], [131.034805, 37.0], [143.034897, 223.0], [145.050705, 12.0], [149.045303, 43.0], [161.045502, 160.0], [163.060898, 18.0], [179.056107, 999.0], [185.045197, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 163.9962 Da; putative annotation: N/A; putative formula: C7H5N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_11.191:scan:468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324082", "EXTRACTSCAN": "2543", "SCANS": "2543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0109200000-f3c1ddc16240f57082e6"}, "peaks": [[80.963501, 18.0], [149.059097, 12.0], [183.008301, 48.0], [183.027695, 12.0], [197.026398, 84.0], [324.167694, 15.0], [325.184296, 999.0], [339.193512, 34.0], [339.215912, 19.0], [411.296204, 64.0], [411.3125, 12.0], [421.22641, 36.0], [429.299408, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 384.1215 Da; putative annotation: N/A; putative formula: C13H26N2O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A4:scan:794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324083", "EXTRACTSCAN": "2544", "SCANS": "2544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldr-9570200000-d49f73fbbf1e73d3a4b4"}, "peaks": [[59.013199, 745.0], [71.013298, 537.0], [89.0242, 999.0], [91.921303, 83.0], [95.014, 95.0], [101.024696, 347.0], [113.024902, 310.0], [119.0354, 293.0], [119.739098, 82.0], [154.027893, 156.0], [169.051804, 241.0], [200.049393, 352.0], [209.082703, 151.0], [213.093399, 251.0], [215.071793, 955.0], [234.871307, 99.0], [257.084015, 163.0], [383.114899, 215.0], [401.124695, 515.0], [427.440887, 95.0], [508.5849, 92.0], [527.45282, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RM_BESC-388-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run880:scan:1575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324084", "EXTRACTSCAN": "2545", "SCANS": "2545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0910000000-298cd8f0dfb07f581261"}, "peaks": [[85.029404, 65.0], [87.008698, 116.0], [111.008797, 734.0], [111.013298, 23.0], [111.015602, 17.0], [129.019501, 42.0], [173.009201, 181.0], [173.496597, 13.0], [191.019699, 999.0], [191.029495, 18.0], [191.035202, 15.0], [202.078796, 102.0], [202.095901, 22.0], [202.100693, 14.0], [297.061707, 184.0], [297.100586, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 198.0293 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-2-420_IR02_032:scan:5004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324085", "EXTRACTSCAN": "2546", "SCANS": "2546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-2206090000-e6a38778a1f6ee99384d"}, "peaks": [[59.013199, 43.0], [71.013397, 75.0], [89.0242, 151.0], [101.024399, 59.0], [113.024399, 59.0], [119.034897, 62.0], [131.035202, 16.0], [143.035004, 19.0], [161.045502, 36.0], [179.055893, 84.0], [341.108704, 746.0], [503.161194, 86.0], [539.138123, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 128.0469 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060118:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324086", "EXTRACTSCAN": "2547", "SCANS": "2547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-f35a3c74c41b31c4b75a"}, "peaks": [[72.574097, 12.0], [74.566399, 11.0], [75.974998, 11.0], [81.099998, 13.0], [85.029503, 104.0], [90.769096, 11.0], [94.534698, 12.0], [94.668999, 11.0], [95.013802, 156.0], [96.763, 14.0], [99.008797, 24.0], [102.173698, 14.0], [103.003799, 21.0], [106.675903, 14.0], [113.024399, 999.0], [114.5448, 12.0], [118.557404, 12.0], [123.448799, 11.0], [126.606499, 12.0], [126.898003, 12.0], [127.039902, 17.0], [129.018997, 13.0], [131.459198, 16.0], [131.464401, 19.0], [131.470093, 26.0], [131.4776, 36.0], [131.482101, 36.0], [131.493301, 44.0], [131.497696, 22.0], [131.505402, 14.0], [131.5112, 29.0], [131.540802, 18.0], [131.550507, 13.0], [131.560196, 11.0], [131.567902, 11.0], [136.605103, 12.0], [145.375504, 11.0], [148.068695, 12.0], [158.324905, 12.0], [159.065994, 117.0], [172.294296, 11.0], [175.024597, 425.0], [198.701904, 19.0], [218.624298, 11.0], [219.628693, 11.0], [227.143906, 11.0], [236.207397, 12.0], [244.176804, 13.0], [284.125214, 44.0], [285.061005, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 162.0682 Da; putative annotation: N/A; putative formula: C10H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060127:scan:1980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324087", "EXTRACTSCAN": "2548", "SCANS": "2548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-0ad52e72530435d5aa45"}, "peaks": [[85.029404, 62.0], [87.274803, 15.0], [93.067596, 15.0], [95.013802, 51.0], [97.050499, 14.0], [100.052803, 12.0], [102.234901, 15.0], [103.0037, 25.0], [113.024399, 704.0], [117.070602, 28.0], [119.0494, 14.0], [120.949997, 13.0], [121.143501, 15.0], [127.672302, 17.0], [130.643402, 15.0], [131.491104, 24.0], [131.4953, 25.0], [131.501999, 20.0], [131.5121, 23.0], [131.519104, 66.0], [131.5271, 63.0], [131.533798, 20.0], [131.542892, 26.0], [131.547699, 18.0], [131.555099, 23.0], [131.569794, 16.0], [131.574707, 16.0], [147.928299, 15.0], [154.552795, 13.0], [154.809692, 16.0], [161.060593, 999.0], [164.705994, 13.0], [175.024597, 798.0], [175.995804, 18.0], [178.445297, 14.0], [193.516403, 14.0], [198.618896, 25.0], [213.931, 21.0], [224.469406, 14.0], [225.316406, 14.0], [255.230698, 13.0], [257.081207, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((1-(4-Nitrobenzoyl)prolyl)amino)benzoic acid (delta mass: 135.9751 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324088", "EXTRACTSCAN": "2549", "SCANS": "2549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0359100000-875fc5f4e0e9c4615a38"}, "peaks": [[60.953499, 13.0], [66.563499, 11.0], [68.994499, 13.0], [78.280197, 12.0], [92.025101, 13.0], [92.0494, 21.0], [93.153099, 11.0], [95.3918, 12.0], [112.984497, 25.0], [116.429199, 12.0], [122.023499, 57.0], [136.039001, 73.0], [146.059998, 16.0], [151.026703, 75.0], [162.018402, 80.0], [163.050095, 30.0], [191.044601, 18.0], [191.082504, 59.0], [219.077194, 472.0], [236.054993, 13.0], [241.062805, 64.0], [245.056396, 105.0], [253.059906, 29.0], [307.034698, 17.0], [338.114685, 31.0], [382.104889, 999.0], [404.085205, 171.0], [472.076294, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:4496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324089", "EXTRACTSCAN": "2550", "SCANS": "2550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0030900000-be27e1dd2f8b6508301f"}, "peaks": [[112.984299, 57.0], [128.973694, 10.0], [197.001099, 10.0], [209.0009, 95.0], [210.009003, 16.0], [228.078995, 40.0], [264.055603, 149.0], [265.063293, 48.0], [319.111603, 58.0], [345.125305, 12.0], [401.152496, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+/-)-Taxifolin CollisionEnergy:102040 (delta mass: 434.1217 Da; putative annotation: N/A; putative formula: C16H19N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324090", "EXTRACTSCAN": "2551", "SCANS": "2551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0973000000-c07c2e09ec7bc45749f4"}, "peaks": [[50.058498, 17.0], [63.223301, 22.0], [68.502899, 28.0], [74.267799, 20.0], [74.837601, 23.0], [83.174301, 20.0], [118.598099, 21.0], [125.023201, 738.0], [149.022903, 23.0], [151.002304, 26.0], [151.0392, 26.0], [152.010498, 26.0], [152.839798, 24.0], [153.018204, 90.0], [160.128098, 25.0], [175.039307, 86.0], [177.018494, 283.0], [178.421204, 25.0], [178.997894, 158.0], [181.013702, 56.0], [199.039902, 45.0], [217.050095, 75.0], [241.051193, 78.0], [255.943893, 26.0], [259.060486, 48.0], [270.053314, 39.0], [275.056396, 127.0], [285.040497, 999.0], [303.05069, 622.0], [366.519287, 25.0], [645.057678, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10,12-Dihydroxy-5-methyl-2,3,4,5-tetrahydro-1aH-oxireno[h][3]benzoxacyclododecine-7,13(8H,13aH)-dione (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:1156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324091", "EXTRACTSCAN": "2552", "SCANS": "2552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0906000000-4b2d039eacb80f949e99"}, "peaks": [[59.185101, 11.0], [146.960098, 12.0], [161.023407, 166.0], [162.031097, 23.0], [163.039001, 255.0], [174.9552, 34.0], [189.018494, 990.0], [277.107788, 17.0], [305.103088, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Tyrosine (delta mass: 95.9857 Da; putative annotation: N/A; putative formula: C4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_64_Pool_Hilic_neg-Pool:scan:1400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324092", "EXTRACTSCAN": "2553", "SCANS": "2553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-666808cea825b1023bf5"}, "peaks": [[72.0093, 20.0], [93.033997, 40.0], [119.050499, 115.0], [136.074799, 10.0], [163.041901, 176.0], [180.066803, 999.0], [257.923004, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phytolaccinic acid (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run643:scan:2679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324093", "EXTRACTSCAN": "2554", "SCANS": "2554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0000090000-1434ff0005050624e86b"}, "peaks": [[202.078796, 43.0], [202.095901, 11.0], [407.29599, 13.0], [411.290894, 27.0], [437.306396, 27.0], [439.322113, 19.0], [483.312012, 16.0], [515.337891, 999.0], [515.375122, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 165.0509 Da; putative annotation: N/A; putative formula: C3H11N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-SA3-CC:scan:5591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324094", "EXTRACTSCAN": "2555", "SCANS": "2555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9430000000-d828f50868d1e64e09fa"}, "peaks": [[55.017399, 13.0], [57.0331, 94.0], [57.037701, 10.0], [58.0364, 19.0], [59.012199, 31.0], [71.012299, 45.0], [72.015701, 16.0], [72.9916, 15.0], [75.007401, 18.0], [83.0121, 17.0], [83.5718, 11.0], [84.020203, 26.0], [85.027901, 999.0], [86.031303, 372.0], [87.007004, 17.0], [92.110703, 25.0], [103.002602, 19.0], [111.007401, 63.0], [112.010597, 47.0], [113.012497, 12.0], [119.048698, 15.0], [125.255997, 12.0], [129.018204, 75.0], [130.021393, 39.0], [133.012207, 18.0], [134.017197, 11.0], [147.029099, 47.0], [148.032501, 22.0], [156.000702, 13.0], [163.038406, 17.0], [164.042892, 16.0], [173.007294, 21.0], [174.011505, 11.0], [174.4608, 12.0], [175.038803, 12.0], [176.042007, 25.0], [191.019104, 222.0], [192.022202, 156.0], [193.049393, 15.0], [194.054092, 23.0], [209.029907, 369.0], [210.033401, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 235.9105 Da; putative annotation: N/A; putative formula: C6H4O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.951000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324095", "EXTRACTSCAN": "2556", "SCANS": "2556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3910000000-5a050e136d12632ed54c"}, "peaks": [[57.033298, 13.0], [58.1978, 10.0], [59.012501, 46.0], [61.9869, 146.0], [71.012299, 39.0], [72.991501, 23.0], [73.028099, 12.0], [75.007301, 171.0], [76.010902, 13.0], [82.765503, 11.0], [85.028099, 17.0], [87.007301, 287.0], [88.010803, 12.0], [89.023102, 26.0], [95.1632, 13.0], [99.007599, 69.0], [101.023003, 10.0], [102.987602, 21.0], [105.017998, 232.0], [106.021698, 18.0], [112.983902, 51.0], [126.987602, 43.0], [129.017899, 54.0], [129.973297, 11.0], [141.003693, 11.0], [145.948807, 13.0], [146.965698, 12.0], [147.028793, 51.0], [148.9487, 26.0], [154.982803, 46.0], [159.029297, 14.0], [165.024704, 21.0], [165.039398, 999.0], [165.053604, 27.0], [165.398499, 10.0], [166.042999, 74.0], [166.661194, 12.0], [174.955093, 15.0], [184.993698, 54.0], [195.050293, 401.0], [196.053497, 86.0], [197.055099, 18.0], [215.004501, 21.0], [218.876907, 44.0], [233.014603, 133.0], [233.030807, 44.0], [234.016693, 23.0], [238.462799, 10.0], [248.994293, 14.0], [250.018204, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 422.0442 Da; putative annotation: N/A; putative formula: C19H14N6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324096", "EXTRACTSCAN": "2557", "SCANS": "2557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-4902100000-73bce5ae1986fffd1aba"}, "peaks": [[52.472099, 18.0], [59.012402, 69.0], [61.9869, 40.0], [71.012497, 63.0], [72.991898, 30.0], [75.007301, 406.0], [75.011299, 35.0], [76.076103, 19.0], [85.028297, 43.0], [87.007202, 166.0], [89.023003, 51.0], [92.175003, 30.0], [95.739098, 20.0], [99.007599, 101.0], [99.785202, 18.0], [103.982597, 19.0], [105.018097, 127.0], [118.965401, 23.0], [129.018097, 300.0], [141.019608, 18.0], [145.845505, 18.0], [147.028702, 26.0], [159.029205, 31.0], [163.207794, 18.0], [165.039398, 328.0], [177.0401, 56.0], [195.035507, 19.0], [195.050201, 999.0], [196.054199, 55.0], [217.0327, 37.0], [280.027588, 29.0], [307.404114, 23.0], [383.080994, 498.0], [384.083405, 41.0], [413.0914, 275.0], [414.092285, 43.0], [416.686096, 24.0], [460.321198, 21.0], [463.066986, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00212 PE 38:5 (delta mass: 164.0009 Da; putative annotation: N/A; putative formula: C10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "928.524000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:13108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324097", "EXTRACTSCAN": "2558", "SCANS": "2558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0269000300-c5d45f8b7a2b3efac616"}, "peaks": [[78.957497, 78.0], [121.027802, 46.0], [140.009995, 84.0], [141.014999, 69.0], [152.9944, 14.0], [196.035995, 58.0], [205.194595, 19.0], [255.231293, 15.0], [259.241913, 80.0], [281.246399, 601.0], [282.249298, 24.0], [303.230804, 999.0], [304.234009, 43.0], [329.246094, 20.0], [478.290802, 58.0], [764.518799, 332.0], [765.526978, 44.0], [846.53363, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 282.2195 Da; putative annotation: N/A; putative formula: C17H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:13366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324098", "EXTRACTSCAN": "2559", "SCANS": "2559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7c-9714000000-8b5391be5f9f71af64f5"}, "peaks": [[59.013199, 434.0], [60.016499, 14.0], [71.011497, 23.0], [71.013397, 397.0], [72.016701, 16.0], [72.7444, 12.0], [83.013496, 19.0], [85.029198, 37.0], [87.008499, 80.0], [89.024101, 999.0], [90.027496, 31.0], [91.912102, 25.0], [91.914902, 23.0], [95.013603, 15.0], [101.0243, 350.0], [102.027603, 19.0], [103.969398, 13.0], [113.024498, 294.0], [113.896698, 11.0], [114.027802, 18.0], [115.9207, 20.0], [119.034897, 343.0], [119.039299, 15.0], [120.038399, 13.0], [125.024597, 15.0], [130.944305, 15.0], [131.035004, 54.0], [143.034897, 104.0], [149.045593, 48.0], [159.779694, 12.0], [161.045502, 93.0], [162.048996, 13.0], [179.056, 345.0], [180.059296, 16.0], [195.113998, 12.0], [227.587997, 14.0], [240.567703, 12.0], [243.598495, 13.0], [253.217194, 218.0], [254.220703, 63.0], [258.416901, 12.0], [277.216614, 22.0], [292.3461, 15.0], [295.2276, 19.0], [313.978088, 14.0], [323.097992, 54.0], [334.929688, 12.0], [341.108887, 789.0], [342.112213, 102.0], [411.616089, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 312.1051 Da; putative annotation: N/A; putative formula: C24H12N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:8002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324099", "EXTRACTSCAN": "2560", "SCANS": "2560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1349000000-f6187c566d8ca0b7c9ea"}, "peaks": [[57.033699, 10.0], [59.012901, 21.0], [71.013, 12.0], [83.049698, 128.0], [89.023903, 30.0], [91.913399, 14.0], [100.933296, 18.0], [101.024101, 14.0], [109.029297, 43.0], [115.920601, 41.0], [121.029297, 181.0], [122.032799, 14.0], [125.0243, 14.0], [130.944107, 44.0], [147.044998, 66.0], [169.014008, 29.0], [179.071198, 70.0], [180.074097, 10.0], [205.076904, 14.0], [205.086807, 525.0], [205.096893, 16.0], [206.090302, 59.0], [279.050812, 15.0], [300.999298, 13.0], [327.123688, 999.0], [328.127106, 209.0], [357.154388, 27.0], [477.175812, 20.0], [489.175903, 66.0], [490.177704, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4a,6-Trimethyl-5-[(2,4,5-trihydroxy-3-methylidene-7-oxabicyclo[4.1.0]heptan-6-yl)methyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid (delta mass: 362.1715 Da; putative annotation: N/A; putative formula: C17H18N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_GA10_01_8207:scan:351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324100", "EXTRACTSCAN": "2561", "SCANS": "2561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0019000000-befb684c3559fc4bd642"}, "peaks": [[121.031303, 11.0], [221.154602, 11.0], [241.163193, 13.0], [271.174896, 12.0], [275.1651, 79.0], [293.188995, 37.0], [305.179413, 18.0], [311.201904, 37.0], [315.167206, 13.0], [315.198395, 10.0], [333.173096, 20.0], [345.20639, 19.0], [355.194214, 52.0], [373.202515, 47.0], [391.213409, 999.0], [392.217285, 44.0], [409.223511, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4S,5R,6R)-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[4-(4-hydroxyphenyl)butan-2-yloxy]oxane-3,4,5-triol (delta mass: 460.1889 Da; putative annotation: N/A; putative formula: C23H25N8OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8281:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324101", "EXTRACTSCAN": "2562", "SCANS": "2562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0306900000-b3fdc5118599b6a03651"}, "peaks": [[101.024597, 40.0], [113.023399, 18.0], [131.033905, 19.0], [143.033203, 13.0], [161.044998, 21.0], [165.091904, 294.0], [327.144806, 774.0], [328.147186, 41.0], [459.188385, 999.0], [460.190704, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 550.1702 Da; putative annotation: N/A; putative formula: C28H38O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G3_RG3_01_8389:scan:486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324102", "EXTRACTSCAN": "2563", "SCANS": "2563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0971000100-74386569eb2b0c4f8ce9"}, "peaks": [[71.3536, 23.0], [81.102798, 40.0], [98.460503, 33.0], [104.050499, 55.0], [123.012497, 32.0], [131.039001, 28.0], [145.052002, 98.0], [146.038498, 91.0], [146.058899, 61.0], [151.035797, 49.0], [156.054092, 39.0], [160.074295, 999.0], [171.038101, 44.0], [173.054306, 40.0], [175.062393, 44.0], [178.085403, 113.0], [179.097198, 37.0], [203.670395, 42.0], [204.065598, 809.0], [207.064407, 38.0], [222.077805, 119.0], [229.050201, 93.0], [231.067596, 35.0], [243.070297, 46.0], [248.070404, 56.0], [259.167114, 23.0], [265.074799, 45.0], [273.076508, 30.0], [287.071808, 33.0], [296.995514, 48.0], [297.048798, 42.0], [302.992401, 27.0], [305.106293, 65.0], [315.060699, 27.0], [321.052002, 31.0], [351.106598, 29.0], [369.114594, 73.0], [378.990814, 29.0], [394.992615, 44.0], [411.133911, 38.0], [444.985901, 31.0], [453.145294, 38.0], [454.161285, 60.0], [502.974091, 22.0], [537.006287, 48.0], [633.000305, 27.0], [634.204407, 47.0], [658.23407, 24.0], [718.22522, 190.0], [719.228821, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324103", "EXTRACTSCAN": "2564", "SCANS": "2564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-2220aa298260ea3a1935"}, "peaks": [[52.405499, 53.0], [59.011101, 91.0], [59.013901, 999.0], [71.013901, 631.0], [73.5252, 60.0], [78.959099, 76.0], [79.336304, 66.0], [85.029099, 56.0], [87.008797, 110.0], [89.024498, 328.0], [91.460098, 194.0], [101.024696, 72.0], [112.755302, 58.0], [112.786003, 54.0], [113.025002, 70.0], [114.027298, 62.0], [121.064903, 62.0], [179.056305, 202.0], [196.143906, 70.0], [217.378998, 75.0], [222.912094, 69.0], [222.932907, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 100.9513 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324104", "EXTRACTSCAN": "2565", "SCANS": "2565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-a4ea66055ad3e2dc3386"}, "peaks": [[51.722198, 12.0], [54.474701, 10.0], [55.286598, 12.0], [56.5079, 11.0], [59.013, 149.0], [61.987701, 34.0], [64.335403, 12.0], [71.013199, 155.0], [73.0289, 61.0], [73.375397, 12.0], [75.001999, 12.0], [85.0289, 24.0], [89.024101, 125.0], [101.0242, 129.0], [105.282303, 15.0], [113.024696, 19.0], [115.040398, 18.0], [119.035103, 28.0], [149.266296, 13.0], [163.0616, 18.0], [181.055298, 27.0], [181.071701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 312.1569 Da; putative annotation: N/A; putative formula: C16H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:10491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324105", "EXTRACTSCAN": "2566", "SCANS": "2566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9733000000-e686662382f53a3beb25"}, "peaks": [[50.271099, 140.0], [59.013302, 564.0], [64.149803, 124.0], [66.442596, 132.0], [69.809998, 139.0], [71.013397, 512.0], [76.205002, 141.0], [76.491402, 152.0], [81.181702, 133.0], [85.029404, 207.0], [87.849197, 168.0], [89.0243, 999.0], [89.221802, 138.0], [91.913101, 151.0], [95.672997, 179.0], [101.024597, 396.0], [109.809097, 171.0], [113.024696, 250.0], [131.035202, 430.0], [151.003799, 224.0], [161.024704, 202.0], [161.0457, 424.0], [169.014694, 293.0], [174.701294, 159.0], [191.056198, 390.0], [191.948196, 146.0], [194.262695, 166.0], [206.479004, 171.0], [214.551804, 178.0], [245.945404, 189.0], [253.301804, 185.0], [267.299286, 153.0], [273.781403, 170.0], [289.105713, 500.0], [301.035889, 602.0], [303.735992, 164.0], [307.99649, 170.0], [309.985596, 165.0], [313.166199, 221.0], [315.182007, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 47.3511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:2668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324106", "EXTRACTSCAN": "2567", "SCANS": "2567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2439000000-ad7d4a935775e6b60b0d"}, "peaks": [[59.012501, 216.0], [61.9869, 33.0], [71.012299, 72.0], [89.022903, 206.0], [101.023102, 63.0], [113.0233, 60.0], [119.0336, 114.0], [131.0336, 23.0], [141.016098, 59.0], [142.018799, 35.0], [143.033997, 45.0], [161.044998, 58.0], [179.055801, 311.0], [180.058807, 26.0], [279.232086, 28.0], [280.237488, 102.0], [283.242706, 16.0], [283.265411, 86.0], [284.249207, 17.0], [284.267303, 451.0], [306.252197, 18.0], [327.233002, 31.0], [328.236603, 44.0], [328.285187, 48.0], [341.108398, 999.0], [342.111603, 174.0], [388.156586, 145.0], [388.253204, 104.0], [388.303101, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose-1-phosphate CollisionEnergy:102040 (delta mass: 162.0551 Da; putative annotation: N/A; putative formula: H6N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:6037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324107", "EXTRACTSCAN": "2568", "SCANS": "2568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-076r-7393500000-80952c5a9dda2305acf2"}, "peaks": [[59.014099, 117.0], [71.010399, 117.0], [78.955498, 892.0], [80.915604, 136.0], [96.972504, 272.0], [111.004799, 136.0], [138.488403, 117.0], [138.978394, 272.0], [161.063797, 117.0], [198.953995, 117.0], [201.038803, 117.0], [224.976105, 117.0], [241.011002, 409.0], [243.101303, 117.0], [246.935593, 117.0], [249.151199, 117.0], [253.037201, 117.0], [259.018707, 545.0], [272.987915, 117.0], [290.189697, 117.0], [301.026306, 117.0], [332.930511, 117.0], [361.059296, 409.0], [384.993805, 117.0], [403.072693, 117.0], [421.081696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 476.108 Da; putative annotation: N/A; putative formula: C22H16N6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324108", "EXTRACTSCAN": "2569", "SCANS": "2569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-7902001000-1a551438ba074b51774b"}, "peaks": [[55.240601, 145.0], [57.574299, 159.0], [59.012501, 694.0], [60.517399, 190.0], [71.012604, 999.0], [86.530098, 175.0], [89.023201, 708.0], [91.862396, 214.0], [95.219704, 206.0], [99.026001, 197.0], [101.023399, 952.0], [113.023399, 301.0], [119.034103, 484.0], [125.023399, 280.0], [125.836502, 181.0], [131.033401, 176.0], [131.193207, 198.0], [136.309402, 170.0], [141.015793, 351.0], [151.039703, 665.0], [153.016693, 220.0], [166.809692, 176.0], [172.388, 196.0], [258.350586, 212.0], [323.097809, 330.0], [355.84549, 214.0], [357.134094, 453.0], [380.213196, 231.0], [428.468292, 213.0], [620.336975, 243.0], [692.447327, 228.0], [694.059082, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 298.0326 Da; putative annotation: N/A; putative formula: C12H10O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN12a:scan:5644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324109", "EXTRACTSCAN": "2570", "SCANS": "2570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9427000000-848e70ce982fac1cba5b"}, "peaks": [[58.004299, 25.0], [59.0098, 12.0], [59.012199, 726.0], [71.012199, 186.0], [72.991501, 26.0], [83.012299, 12.0], [85.027802, 72.0], [87.007004, 13.0], [89.022797, 217.0], [95.012299, 15.0], [96.958397, 31.0], [101.022903, 196.0], [113.022797, 104.0], [119.033501, 96.0], [163.097504, 11.0], [163.111496, 266.0], [191.018707, 10.0], [193.035004, 16.0], [207.101807, 276.0], [209.029404, 13.0], [289.111115, 12.0], [307.121704, 79.0], [387.166107, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 232.0736 Da; putative annotation: N/A; putative formula: C13H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:7633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324110", "EXTRACTSCAN": "2571", "SCANS": "2571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1390400600-69d38dfbd878f4a9f489"}, "peaks": [[50.3638, 37.0], [65.0019, 23.0], [67.017403, 17.0], [68.996696, 61.0], [78.1474, 13.0], [78.152397, 52.0], [78.957802, 18.0], [91.017403, 43.0], [96.778503, 21.0], [109.028, 17.0], [115.017097, 12.0], [117.032997, 11.0], [133.028198, 12.0], [135.0439, 11.0], [137.023499, 28.0], [138.030701, 17.0], [161.022507, 28.0], [163.001999, 19.0], [165.018005, 74.0], [166.025406, 46.0], [177.018204, 30.0], [178.997299, 28.0], [179.033707, 59.0], [181.012802, 54.0], [190.997192, 23.0], [193.013199, 69.0], [194.0215, 33.0], [202.997803, 27.0], [205.013199, 369.0], [207.0289, 890.0], [221.044495, 18.0], [235.060501, 18.0], [247.060806, 11.0], [249.076706, 37.0], [250.083099, 15.0], [251.091995, 12.0], [282.074493, 15.0], [425.270386, 13.0], [451.249512, 67.0], [453.264313, 664.0], [454.266907, 13.0], [521.325073, 16.0], [703.348083, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 314.1519 Da; putative annotation: N/A; putative formula: C19H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_A2:scan:1194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324111", "EXTRACTSCAN": "2572", "SCANS": "2572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0903000000-26c13cd9090540aa8b74"}, "peaks": [[57.033901, 17.0], [64.892403, 14.0], [66.234703, 14.0], [87.511299, 16.0], [100.430603, 17.0], [126.973, 20.0], [149.060699, 999.0], [163.076401, 179.0], [165.054504, 17.0], [181.050995, 23.0], [181.616806, 17.0], [189.092896, 20.0], [207.067596, 34.0], [207.103607, 45.0], [209.046494, 45.0], [288.974609, 18.0], [313.144501, 563.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eurostoside (delta mass: 46.015 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8479:scan:309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324112", "EXTRACTSCAN": "2573", "SCANS": "2573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0502900000-09c622087a29f6f2e93a"}, "peaks": [[118.042999, 24.0], [119.050201, 38.0], [121.0299, 16.0], [123.048599, 16.0], [137.062393, 10.0], [145.030304, 270.0], [147.045197, 40.0], [162.031204, 16.0], [163.039398, 149.0], [165.055695, 60.0], [311.09491, 169.0], [329.10611, 59.0], [491.157013, 999.0], [492.162109, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dihydroxy-4-methylcoumarin (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:24_0_M_Control_YMS_B12_Neg:scan:2358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324113", "EXTRACTSCAN": "2574", "SCANS": "2574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-759f3f0a0b73e532388d"}, "peaks": [[81.033302, 13.0], [83.012497, 17.0], [92.049301, 12.0], [92.994102, 13.0], [99.007401, 12.0], [103.0541, 19.0], [105.033302, 13.0], [115.038498, 14.0], [116.0494, 12.0], [123.0438, 111.0], [126.903702, 23.0], [147.0439, 202.0], [149.0233, 43.0], [189.018005, 13.0], [189.054398, 15.0], [190.026001, 77.0], [191.015793, 16.0], [191.033997, 999.0], [203.082001, 31.0], [204.066605, 11.0], [217.012802, 32.0], [231.065308, 11.0], [254.986206, 17.0], [274.920593, 18.0], [275.055908, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 456.3265 Da; putative annotation: N/A; putative formula: C28H45N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:4697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324114", "EXTRACTSCAN": "2575", "SCANS": "2575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910200000-f5fe28c78df63fc7b442"}, "peaks": [[50.592201, 15.0], [51.1656, 10.0], [54.813599, 11.0], [59.012402, 56.0], [61.986698, 26.0], [70.5961, 12.0], [71.012604, 60.0], [72.991798, 191.0], [75.007301, 12.0], [85.028503, 163.0], [85.134102, 12.0], [89.0233, 66.0], [92.658401, 26.0], [92.663498, 20.0], [95.012497, 51.0], [101.023499, 13.0], [103.002197, 17.0], [105.339401, 14.0], [113.023201, 999.0], [115.003197, 22.0], [131.033997, 28.0], [132.977295, 12.0], [133.013794, 141.0], [157.012894, 19.0], [175.023605, 238.0], [257.168091, 58.0], [259.182312, 83.0], [289.157288, 17.0], [291.173004, 23.0], [418.465607, 13.0], [455.320312, 405.0], [489.07019, 13.0], [508.113586, 17.0], [563.265503, 20.0], [593.338318, 18.0], [595.344727, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 136.0519 Da; putative annotation: N/A; putative formula: C2H9N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:173_p1_48h_VM_UR_Claudia_r1_DDA_NEG:scan:588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324115", "EXTRACTSCAN": "2576", "SCANS": "2576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2900000000-c2f186398eccc8085c34"}, "peaks": [[76.9692, 12.0], [85.029503, 132.0], [85.400703, 15.0], [85.407402, 28.0], [91.019302, 12.0], [91.041901, 24.0], [91.0662, 18.0], [91.071701, 14.0], [91.089104, 19.0], [91.106003, 14.0], [91.120796, 13.0], [91.132202, 13.0], [91.146103, 11.0], [91.159401, 11.0], [91.171501, 13.0], [95.014, 125.0], [99.008797, 22.0], [103.0037, 38.0], [113.024399, 999.0], [120.264397, 17.0], [127.149696, 15.0], [127.1595, 14.0], [127.188202, 13.0], [127.2211, 13.0], [127.241798, 13.0], [129.018997, 10.0], [135.044998, 283.0], [143.123795, 12.0], [157.015396, 13.0], [175.024506, 541.0], [189.915604, 14.0], [189.934692, 19.0], [189.969406, 16.0], [189.986893, 11.0], [190.008606, 14.0], [190.029602, 13.0], [190.049301, 13.0], [190.087601, 13.0], [190.121399, 12.0], [190.167603, 16.0], [191.889496, 20.0], [200.001801, 12.0], [200.891693, 20.0], [239.695297, 15.0], [263.037415, 14.0], [283.851898, 41.0], [307.874786, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MEHP (delta mass: 58.0059 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ148_neg_1:scan:4779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324116", "EXTRACTSCAN": "2577", "SCANS": "2577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005c-1592000000-ff3c9d366f6ea8cd9f1c"}, "peaks": [[52.240101, 29.0], [58.530102, 36.0], [62.041302, 33.0], [63.726398, 29.0], [78.917999, 117.0], [79.956497, 168.0], [80.915901, 68.0], [96.959297, 47.0], [107.049698, 47.0], [116.996201, 40.0], [121.028397, 336.0], [127.1119, 404.0], [134.036499, 933.0], [134.047302, 65.0], [135.044098, 49.0], [138.296906, 39.0], [147.008194, 62.0], [204.988998, 59.0], [205.159195, 60.0], [225.169693, 63.0], [225.1931, 46.0], [228.989105, 200.0], [231.006699, 46.0], [233.154999, 110.0], [247.1707, 41.0], [247.207397, 55.0], [266.986115, 241.0], [273.222809, 143.0], [274.991791, 53.0], [277.144714, 999.0], [291.162689, 48.0], [291.200012, 674.0], [291.233795, 206.0], [293.177612, 76.0], [294.980103, 320.0], [314.986908, 283.0], [334.990509, 172.0], [335.149902, 78.0], [335.187012, 118.0], [335.224091, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 592.2361 Da; putative annotation: N/A; putative formula: C39H32N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:4701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324117", "EXTRACTSCAN": "2578", "SCANS": "2578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9650600000-bf5c1734718d9e1629cc"}, "peaks": [[58.005299, 62.0], [59.013199, 270.0], [59.984501, 11.0], [71.013397, 409.0], [72.992599, 84.0], [83.013603, 19.0], [85.029198, 87.0], [87.008499, 29.0], [89.0242, 393.0], [95.013802, 31.0], [99.045303, 94.0], [101.024498, 193.0], [113.024399, 122.0], [119.035004, 198.0], [131.034698, 19.0], [143.035095, 48.0], [149.046494, 17.0], [150.068298, 19.0], [161.044998, 45.0], [161.133804, 94.0], [179.056107, 258.0], [187.112503, 15.0], [193.509201, 10.0], [205.123398, 306.0], [249.113205, 607.0], [271.024811, 29.0], [299.020691, 10.0], [385.187012, 77.0], [429.176514, 999.0], [756.906189, 10.0], [771.194214, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 126.0321 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060076:scan:288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324118", "EXTRACTSCAN": "2579", "SCANS": "2579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-2ec746cf3b4812a729ff"}, "peaks": [[71.047897, 14.0], [77.2854, 12.0], [85.029602, 112.0], [85.809601, 15.0], [92.780098, 12.0], [95.013901, 154.0], [95.838501, 13.0], [99.008904, 28.0], [103.0037, 32.0], [112.087303, 12.0], [113.024498, 999.0], [113.311096, 11.0], [117.748497, 13.0], [118.320396, 12.0], [124.793701, 12.0], [125.024498, 32.0], [129.019104, 14.0], [131.176605, 11.0], [131.409103, 17.0], [131.422302, 20.0], [131.430405, 18.0], [131.437897, 14.0], [131.442993, 19.0], [131.457901, 29.0], [131.466904, 46.0], [131.480606, 52.0], [131.485504, 59.0], [131.494293, 30.0], [131.497101, 28.0], [131.514297, 18.0], [131.520203, 16.0], [131.5298, 20.0], [131.582397, 13.0], [157.014496, 20.0], [157.050598, 169.0], [169.052597, 12.0], [173.438797, 13.0], [175.024704, 368.0], [176.142303, 14.0], [181.840393, 11.0], [201.5354, 12.0], [209.871094, 11.0], [231.049896, 17.0], [232.861099, 12.0], [246.723404, 12.0], [287.125488, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Dimethyluric acid; LC-tDDA; CE10 (delta mass: 192.4476 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S086:scan:8566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324119", "EXTRACTSCAN": "2580", "SCANS": "2580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-1d7b119fe068a8317901"}, "peaks": [[110.037399, 53.0], [123.007896, 14.0], [136.043503, 23.0], [137.024399, 164.0], [138.027206, 37.0], [179.471603, 11.0], [180.029602, 503.0], [181.030899, 77.0], [182.036804, 13.0], [194.443207, 20.0], [195.053406, 999.0], [196.056503, 185.0], [197.058197, 28.0], [383.108795, 18.0], [385.120209, 17.0], [387.135498, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 920.9915 Da; putative annotation: N/A; putative formula: C63H124N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1294.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324120", "EXTRACTSCAN": "2581", "SCANS": "2581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0109000000-091882a4182b5518e7a7"}, "peaks": [[108.021301, 22.0], [109.031998, 12.0], [121.032501, 18.0], [122.0383, 29.0], [130.050507, 16.0], [137.025604, 11.0], [137.0625, 20.0], [147.043503, 29.0], [150.103394, 11.0], [154.028107, 28.0], [188.707596, 21.0], [189.323196, 11.0], [191.105301, 113.0], [192.658707, 17.0], [285.158112, 17.0], [286.150604, 15.0], [310.122589, 12.0], [310.945709, 13.0], [313.145508, 601.0], [313.195709, 14.0], [314.151703, 41.0], [315.152588, 10.0], [315.670013, 16.0], [373.165588, 999.0], [374.17099, 154.0], [375.176788, 19.0], [1273.80835, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric acid (delta mass: 58.0389 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:3174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324121", "EXTRACTSCAN": "2582", "SCANS": "2582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-648a65900fa861d8d7b9"}, "peaks": [[69.008499, 31.0], [69.008698, 77.0], [69.009003, 128.0], [69.0093, 150.0], [69.009598, 107.0], [69.009804, 58.0], [71.013, 29.0], [71.013298, 62.0], [71.013496, 98.0], [71.013802, 100.0], [71.014099, 65.0], [71.014397, 32.0], [96.019302, 64.0], [96.019798, 157.0], [96.020203, 258.0], [96.020699, 294.0], [96.021103, 206.0], [96.021599, 111.0], [96.022003, 35.0], [97.003899, 45.0], [97.004303, 69.0], [97.004799, 67.0], [97.005203, 43.0], [112.9879, 26.0], [112.988503, 29.0], [124.012703, 27.0], [124.013298, 107.0], [124.014, 369.0], [124.014603, 694.0], [124.015297, 999.0], [124.0159, 886.0], [124.016602, 546.0], [124.017197, 232.0], [124.017899, 69.0], [124.0186, 28.0], [124.019203, 22.0], [125.018097, 27.0], [125.0187, 37.0], [125.019402, 31.0], [142.024994, 25.0], [142.025803, 37.0], [142.026596, 33.0], [167.017502, 24.0], [167.018494, 97.0], [167.019501, 248.0], [167.020599, 412.0], [167.021606, 486.0], [167.022598, 349.0], [167.023605, 193.0], [167.024704, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 32:0 (delta mass: 1026.3346 Da; putative annotation: N/A; putative formula: C75H46O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1716.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:10852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324122", "EXTRACTSCAN": "2583", "SCANS": "2583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090003000-8bd5001e5b1591730d23"}, "peaks": [[140.0103, 10.0], [227.200104, 42.0], [253.2155, 32.0], [255.231094, 999.0], [256.234406, 22.0], [281.246307, 16.0], [434.264801, 20.0], [452.275085, 53.0], [688.485474, 22.0], [689.494019, 23.0], [690.503113, 334.0], [690.625977, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pantothenic acid (delta mass: 129.0466 Da; putative annotation: N/A; putative formula: C3H7N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081288:EcoliB2_CFT073_SN_cT10_posneg:scan:1057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324123", "EXTRACTSCAN": "2584", "SCANS": "2584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-8490000000-c6e5d2b6453703d8d6cf"}, "peaks": [[59.013302, 19.0], [71.012901, 28.0], [71.013199, 49.0], [71.013496, 67.0], [71.013802, 54.0], [71.014099, 32.0], [71.049301, 21.0], [71.049599, 45.0], [71.049896, 70.0], [71.050102, 67.0], [71.0504, 41.0], [88.039001, 55.0], [88.039398, 181.0], [88.039803, 439.0], [88.040199, 721.0], [88.040604, 841.0], [88.041, 600.0], [88.041397, 327.0], [88.041702, 94.0], [88.042099, 19.0], [99.044296, 30.0], [99.0448, 51.0], [99.045197, 65.0], [99.0457, 51.0], [99.046204, 29.0], [128.033203, 19.0], [128.033905, 66.0], [128.034607, 129.0], [128.035294, 193.0], [128.035904, 179.0], [128.036697, 111.0], [128.037292, 48.0], [146.079407, 22.0], [146.0802, 90.0], [146.0811, 191.0], [146.081894, 298.0], [146.082794, 300.0], [146.083603, 194.0], [146.084396, 94.0], [146.085297, 26.0], [218.096603, 21.0], [218.098206, 81.0], [218.099701, 301.0], [218.101196, 632.0], [218.102707, 985.0], [218.104294, 999.0], [218.105804, 652.0], [218.1073, 323.0], [218.108795, 96.0], [218.110397, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324124", "EXTRACTSCAN": "2585", "SCANS": "2585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0492070000-174096fd27b10f2f469a"}, "peaks": [[66.236, 66.0], [66.236504, 89.0], [66.237, 66.0], [152.989304, 56.0], [152.991104, 186.0], [152.992905, 386.0], [152.994705, 600.0], [152.996506, 609.0], [152.998306, 394.0], [153.000107, 190.0], [241.003403, 150.0], [241.006897, 296.0], [241.010498, 445.0], [241.014008, 420.0], [241.017502, 264.0], [241.021103, 119.0], [279.219391, 128.0], [279.223785, 389.0], [279.22821, 672.0], [279.232605, 880.0], [279.237091, 691.0], [279.241486, 406.0], [279.245911, 139.0], [280.230896, 62.0], [280.235291, 87.0], [280.239685, 72.0], [315.033997, 77.0], [315.039307, 187.0], [315.044586, 306.0], [315.049896, 350.0], [315.055206, 246.0], [315.060486, 133.0], [415.206512, 51.0], [415.214508, 99.0], [415.222504, 147.0], [415.230591, 136.0], [415.238586, 84.0], [595.236572, 54.0], [595.250427, 202.0], [595.264099, 513.0], [595.277893, 850.0], [595.291687, 999.0], [595.30542, 716.0], [595.319214, 394.0], [595.333008, 123.0], [596.272217, 103.0], [596.286011, 161.0], [596.299805, 164.0], [596.313721, 106.0], [596.327515, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324125", "EXTRACTSCAN": "2586", "SCANS": "2586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190400000-acfd03f46a3eb02325a5"}, "peaks": [[66.999702, 18.0], [67.000198, 16.0], [85.602402, 19.0], [85.603104, 21.0], [152.990997, 43.0], [152.992798, 94.0], [152.994598, 149.0], [152.996399, 158.0], [152.998199, 106.0], [153.0, 54.0], [157.433899, 17.0], [157.435806, 21.0], [157.437698, 15.0], [227.0233, 17.0], [227.026596, 45.0], [227.0298, 74.0], [227.033096, 90.0], [227.036301, 65.0], [227.039597, 36.0], [245.041504, 15.0], [255.213898, 18.0], [255.217804, 49.0], [255.221603, 168.0], [255.225494, 471.0], [255.229401, 797.0], [255.2332, 999.0], [255.237106, 753.0], [255.240997, 432.0], [255.244904, 137.0], [255.248703, 36.0], [256.226013, 15.0], [256.229889, 34.0], [256.233795, 55.0], [256.237701, 60.0], [256.241608, 41.0], [256.245514, 21.0], [391.223907, 16.0], [483.23761, 42.0], [483.247711, 144.0], [483.25769, 299.0], [483.267792, 465.0], [483.277893, 472.0], [483.287994, 307.0], [483.298004, 150.0], [483.308105, 42.0], [484.2565, 18.0], [484.266602, 30.0], [484.276703, 39.0], [484.286804, 30.0], [484.296906, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 113.0474 Da; putative annotation: N/A; putative formula: C5H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090012:yeast_RP_ACN_DDA_neg_3:scan:1920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324126", "EXTRACTSCAN": "2587", "SCANS": "2587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-1922000000-6a41e929f60500519480"}, "peaks": [[58.0298, 54.0], [74.024696, 179.0], [81.397102, 21.0], [86.024803, 85.0], [87.056396, 34.0], [88.040398, 87.0], [94.347801, 21.0], [99.056297, 158.0], [101.072098, 34.0], [102.056, 22.0], [112.040497, 51.0], [113.860397, 24.0], [120.229301, 23.0], [123.056702, 28.0], [125.035599, 198.0], [127.051598, 40.0], [128.029999, 30.0], [128.0354, 757.0], [130.050995, 83.0], [135.056396, 28.0], [137.072006, 32.0], [141.067093, 60.0], [143.046204, 807.0], [145.061996, 83.0], [146.027802, 44.0], [146.046097, 46.0], [153.067307, 58.0], [160.007294, 309.0], [166.098099, 26.0], [167.046005, 52.0], [167.082596, 35.0], [170.0327, 29.0], [171.077301, 25.0], [177.033707, 77.0], [179.046295, 194.0], [181.061996, 32.0], [185.056595, 37.0], [187.072906, 46.0], [197.057404, 47.0], [197.820404, 26.0], [210.088104, 205.0], [254.078506, 353.0], [256.093506, 36.0], [272.089203, 394.0], [288.066315, 129.0], [306.076599, 999.0], [306.571198, 21.0], [350.036499, 25.0], [360.429596, 24.0], [419.125305, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 338.2831 Da; putative annotation: N/A; putative formula: C22H34N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324127", "EXTRACTSCAN": "2588", "SCANS": "2588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-6509000000-401a79a0b751b6aedaf2"}, "peaks": [[57.0336, 24.0], [59.012798, 345.0], [71.012802, 250.0], [72.991898, 56.0], [73.028503, 84.0], [74.023499, 20.0], [75.007797, 34.0], [83.012497, 30.0], [83.049202, 20.0], [85.028397, 68.0], [87.007698, 496.0], [88.011002, 22.0], [89.023399, 368.0], [96.959099, 73.0], [97.028198, 23.0], [99.007599, 22.0], [99.044098, 23.0], [101.023399, 576.0], [111.0075, 22.0], [111.044098, 21.0], [112.984703, 23.0], [113.0233, 165.0], [119.033997, 183.0], [123.044403, 23.0], [125.023399, 46.0], [131.033798, 41.0], [137.0233, 27.0], [139.039093, 21.0], [143.033997, 128.0], [161.045593, 83.0], [177.056, 20.0], [179.055405, 143.0], [299.19989, 36.0], [309.238708, 30.0], [309.28009, 999.0], [310.284088, 241.0], [311.292206, 67.0], [315.194794, 77.0], [319.191315, 22.0], [323.054596, 27.0], [323.098389, 684.0], [324.100189, 83.0], [327.291504, 23.0], [331.191406, 45.0], [341.109314, 338.0], [342.112396, 49.0], [349.201813, 23.0], [355.319702, 24.0], [591.419495, 22.0], [679.386597, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU072951 Monobenzyl phthalate|2-phenylmethoxycarbonylbenzoic acid (delta mass: 452.204 Da; putative annotation: N/A; putative formula: C17H33N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_506:scan:7460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324128", "EXTRACTSCAN": "2589", "SCANS": "2589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0940000000-f0bbf8d52f0c4adcf613"}, "peaks": [[66.586998, 15.0], [77.039902, 24.0], [86.586998, 14.0], [91.9058, 15.0], [93.034698, 33.0], [105.034599, 54.0], [107.050301, 865.0], [121.029602, 547.0], [123.045197, 52.0], [125.060898, 25.0], [147.008698, 80.0], [149.024597, 44.0], [151.039993, 55.0], [165.019501, 40.0], [177.983994, 17.0], [181.968307, 13.0], [183.081696, 824.0], [187.134598, 22.0], [195.168304, 13.0], [197.060806, 33.0], [211.076797, 187.0], [228.297501, 14.0], [245.358994, 14.0], [255.066406, 999.0], [431.18811, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 120.0208 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088218:01003-099-2:scan:1384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324129", "EXTRACTSCAN": "2590", "SCANS": "2590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0910000000-bf7e534db5dfd2121926"}, "peaks": [[86.023201, 18.0], [93.0327, 27.0], [137.023102, 90.0], [147.043793, 73.0], [149.070801, 26.0], [150.054703, 625.0], [150.074402, 30.0], [162.054596, 45.0], [163.062805, 28.0], [178.086197, 999.0], [223.075699, 109.0], [254.118301, 172.0], [298.107086, 66.0], [298.136688, 12.0], [298.173309, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 467.3658 Da; putative annotation: N/A; putative formula: C25H49N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096823_n:scan:2233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324130", "EXTRACTSCAN": "2591", "SCANS": "2591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9401000000-de7f583ddf3b9a3ec770"}, "peaks": [[53.4617, 130.0], [55.081001, 112.0], [55.995098, 129.0], [59.012299, 634.0], [60.507, 127.0], [69.910896, 130.0], [71.012299, 700.0], [89.023201, 999.0], [93.032997, 142.0], [94.418503, 151.0], [101.023102, 500.0], [106.905197, 135.0], [113.023003, 264.0], [119.033798, 388.0], [137.060394, 161.0], [179.055298, 221.0], [282.280701, 164.0], [324.291199, 158.0], [348.211395, 189.0], [381.084808, 173.0], [438.358704, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 116.0472 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E3_NEG:scan:280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324131", "EXTRACTSCAN": "2592", "SCANS": "2592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9530000000-c2422186db1af80f5189"}, "peaks": [[53.265701, 100.0], [55.0177, 181.0], [57.0784, 99.0], [59.012501, 999.0], [71.012604, 540.0], [72.991501, 152.0], [73.028198, 282.0], [81.044701, 118.0], [85.028198, 212.0], [89.023598, 119.0], [101.023102, 169.0], [110.070801, 198.0], [115.0382, 230.0], [132.880997, 101.0], [132.925095, 114.0], [133.049301, 357.0], [135.029694, 485.0], [151.059097, 132.0], [238.551804, 109.0], [267.07251, 361.0], [267.108002, 767.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 79.9681 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_10:scan:689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324132", "EXTRACTSCAN": "2593", "SCANS": "2593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9310000000-05187f9adb171443fff3"}, "peaks": [[60.0284, 18.0], [64.572197, 20.0], [69.541901, 18.0], [73.818802, 36.0], [78.957397, 999.0], [96.958397, 520.0], [96.968201, 235.0], [108.463402, 22.0], [108.812599, 25.0], [129.875793, 20.0], [138.979904, 249.0], [155.994797, 22.0], [162.979294, 21.0], [192.990997, 270.0], [200.9552, 20.0], [211.001602, 145.0], [229.011002, 80.0], [289.541901, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 370.1419 Da; putative annotation: N/A; putative formula: C14H30N2O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324133", "EXTRACTSCAN": "2594", "SCANS": "2594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9711000000-71c36f22b9438a05f139"}, "peaks": [[58.6474, 66.0], [59.012501, 737.0], [60.577, 53.0], [61.544601, 54.0], [66.878197, 56.0], [68.525101, 55.0], [71.012497, 466.0], [72.991699, 87.0], [85.019501, 62.0], [89.023003, 999.0], [101.0233, 302.0], [110.931396, 71.0], [112.984398, 193.0], [113.0233, 332.0], [119.033798, 249.0], [121.4291, 63.0], [122.023499, 83.0], [130.998001, 67.0], [138.030701, 99.0], [141.765503, 69.0], [149.0439, 80.0], [161.024002, 91.0], [175.039307, 141.0], [176.341202, 80.0], [179.055298, 155.0], [184.593994, 86.0], [193.049805, 90.0], [203.071701, 238.0], [248.000504, 117.0], [339.122101, 143.0], [369.135803, 211.0], [518.716125, 80.0], [531.184509, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloretin (delta mass: 230.0405 Da; putative annotation: N/A; putative formula: C7H13N4O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324134", "EXTRACTSCAN": "2595", "SCANS": "2595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1980100000-5ec4d565ed6694c45710"}, "peaks": [[53.506901, 14.0], [80.623001, 17.0], [83.012703, 19.0], [84.664902, 17.0], [84.676399, 18.0], [86.470901, 18.0], [93.033401, 52.0], [101.391602, 23.0], [119.049103, 52.0], [123.0438, 117.0], [125.023399, 78.0], [137.3246, 26.0], [164.126297, 20.0], [165.056198, 21.0], [167.033997, 853.0], [168.037704, 59.0], [179.033905, 95.0], [214.270905, 18.0], [273.076813, 999.0], [274.0802, 144.0], [295.058807, 79.0], [342.544403, 21.0], [435.128113, 141.0], [457.114197, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 546.2308 Da; putative annotation: N/A; putative formula: C38H30N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324135", "EXTRACTSCAN": "2596", "SCANS": "2596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-6920000000-255736e4e34714d5962e"}, "peaks": [[59.009399, 24.0], [59.012501, 755.0], [69.033203, 22.0], [71.012398, 568.0], [72.9916, 99.0], [73.027901, 30.0], [83.012398, 28.0], [85.027901, 77.0], [87.007103, 42.0], [89.023003, 999.0], [95.012398, 35.0], [97.028099, 119.0], [99.007004, 22.0], [99.043602, 58.0], [101.023003, 416.0], [109.027802, 34.0], [113.023102, 294.0], [119.0336, 434.0], [131.033493, 30.0], [133.0495, 62.0], [135.034103, 24.0], [135.0439, 272.0], [141.018295, 96.0], [143.033493, 51.0], [149.044098, 28.0], [151.059998, 438.0], [161.0233, 377.0], [161.043396, 78.0], [161.0961, 29.0], [161.132507, 270.0], [175.059998, 50.0], [179.034103, 148.0], [179.054993, 229.0], [185.132904, 24.0], [187.111893, 476.0], [197.044205, 78.0], [203.143402, 32.0], [205.122498, 302.0], [213.054703, 24.0], [219.138901, 23.0], [229.121902, 81.0], [231.102493, 51.0], [241.050507, 44.0], [247.134201, 69.0], [249.112701, 124.0], [285.039795, 95.0], [291.126587, 25.0], [295.103607, 53.0], [313.113495, 335.0], [545.2229, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 212.0019 Da; putative annotation: N/A; putative formula: C12H5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324136", "EXTRACTSCAN": "2597", "SCANS": "2597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-57d6056302f190c2f1fe"}, "peaks": [[79.957703, 67.0], [80.965599, 89.0], [132.046295, 27.0], [210.995895, 14.0], [212.003799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:2165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324137", "EXTRACTSCAN": "2598", "SCANS": "2598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0239000000-872883eebe4b6265c0e5"}, "peaks": [[71.013901, 11.0], [78.959198, 13.0], [80.965202, 22.0], [87.008904, 12.0], [99.925903, 66.0], [101.024597, 15.0], [103.920403, 17.0], [113.024597, 13.0], [116.928703, 32.0], [143.071594, 204.0], [161.045807, 13.0], [172.863907, 45.0], [188.858902, 38.0], [205.861893, 34.0], [216.8535, 29.0], [227.092697, 103.0], [245.103806, 12.0], [246.808701, 29.0], [262.815887, 24.0], [263.812012, 10.0], [264.819885, 46.0], [277.791595, 15.0], [278.799103, 71.0], [279.799194, 13.0], [283.838989, 13.0], [308.809814, 48.0], [326.820801, 14.0], [350.794586, 13.0], [378.773193, 11.0], [379.085602, 46.0], [379.161713, 999.0], [379.5383, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 444.3599 Da; putative annotation: N/A; putative formula: C29H48O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:5852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324138", "EXTRACTSCAN": "2599", "SCANS": "2599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-5900102000-eac51fe9addd38030cf2"}, "peaks": [[52.576401, 19.0], [59.013901, 361.0], [61.988499, 21.0], [63.4072, 16.0], [63.561901, 18.0], [70.821999, 30.0], [71.013802, 169.0], [72.993103, 286.0], [73.029404, 102.0], [76.229698, 18.0], [78.959, 60.0], [84.626801, 20.0], [85.029404, 143.0], [89.024399, 220.0], [95.014198, 27.0], [99.933403, 19.0], [101.024399, 192.0], [103.003601, 163.0], [107.150703, 23.0], [113.024498, 427.0], [119.0354, 48.0], [131.034698, 145.0], [133.014297, 52.0], [152.995895, 45.0], [157.014694, 52.0], [163.025497, 41.0], [171.1026, 69.0], [171.139801, 28.0], [175.024506, 47.0], [193.012497, 30.0], [193.017303, 18.0], [193.0354, 999.0], [193.058395, 29.0], [199.170898, 114.0], [227.201508, 33.0], [253.216003, 115.0], [254.219696, 24.0], [255.232193, 38.0], [411.325989, 19.0], [413.342102, 135.0], [431.354401, 45.0], [457.334412, 43.0], [461.359802, 26.0], [475.343109, 25.0], [476.419708, 21.0], [593.40802, 22.0], [637.398071, 789.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 563.5286 Da; putative annotation: N/A; putative formula: C37H65N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.585000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:7143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324139", "EXTRACTSCAN": "2600", "SCANS": "2600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-7590020100-9ec72eeffd338d822977"}, "peaks": [[59.013901, 620.0], [66.140701, 137.0], [71.013802, 562.0], [89.0243, 788.0], [101.024902, 463.0], [113.024696, 148.0], [118.255402, 112.0], [119.0355, 357.0], [119.718597, 106.0], [167.452393, 123.0], [188.495605, 115.0], [253.1866, 154.0], [253.218002, 997.0], [253.250198, 188.0], [281.248993, 999.0], [282.252106, 218.0], [562.523071, 493.0], [580.531921, 270.0], [742.571716, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 115.0632 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_54_EMR_04_32_GS_Hilic_neg-EMR_04_32_GS:scan:1532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324140", "EXTRACTSCAN": "2601", "SCANS": "2601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0209000000-8ef7674160cda2da55dd"}, "peaks": [[89.024002, 47.0], [101.025002, 20.0], [113.024803, 23.0], [114.055603, 25.0], [119.035301, 70.0], [143.033005, 13.0], [161.044907, 26.0], [179.055405, 116.0], [341.109985, 999.0], [456.168488, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid benzyl ester (delta mass: 354.116 Da; putative annotation: N/A; putative formula: C18H28O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run652:scan:1948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324141", "EXTRACTSCAN": "2602", "SCANS": "2602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2951200000-2078991835b42b97f35c"}, "peaks": [[83.013702, 10.0], [85.029503, 40.0], [89.024399, 87.0], [92.026703, 54.0], [93.034599, 351.0], [93.0382, 12.0], [97.029503, 25.0], [101.024399, 124.0], [103.0401, 124.0], [107.050301, 30.0], [108.021698, 12.0], [113.024597, 12.0], [119.035004, 69.0], [121.029602, 501.0], [121.034698, 13.0], [121.037201, 12.0], [125.024498, 176.0], [127.040199, 16.0], [136.016693, 36.0], [137.024506, 509.0], [137.030594, 14.0], [137.033401, 11.0], [143.034897, 18.0], [145.050797, 48.0], [149.996002, 13.0], [151.0401, 25.0], [163.061203, 297.0], [173.498199, 12.0], [179.035095, 14.0], [197.060898, 133.0], [199.076599, 72.0], [202.078796, 153.0], [202.095901, 40.0], [202.100693, 22.0], [205.071899, 17.0], [209.060898, 13.0], [225.056198, 10.0], [227.071396, 999.0], [227.085297, 11.0], [247.082504, 58.0], [281.066895, 26.0], [289.092987, 22.0], [307.103607, 468.0], [427.124695, 524.0], [429.140411, 34.0], [581.187988, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 177.0523 Da; putative annotation: N/A; putative formula: C4H3N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF78_NEG:scan:3976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324142", "EXTRACTSCAN": "2603", "SCANS": "2603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-54f241d0568f7a476ad2"}, "peaks": [[71.013298, 12.0], [75.008202, 118.0], [85.028801, 22.0], [87.008003, 36.0], [99.008301, 80.0], [129.013397, 14.0], [129.0186, 231.0], [154.061401, 60.0], [159.028397, 11.0], [176.043198, 13.0], [177.039993, 28.0], [195.050095, 999.0], [336.080994, 15.0], [372.101013, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3',4',5,7-tetrahydroxyflavone (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324143", "EXTRACTSCAN": "2604", "SCANS": "2604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0390000000-39af2e27826d7f5c503a"}, "peaks": [[59.0131, 15.0], [107.014, 22.0], [129.041702, 16.0], [133.029495, 145.0], [149.024506, 33.0], [151.003693, 87.0], [175.039993, 39.0], [199.0401, 54.0], [201.018799, 11.0], [217.050293, 29.0], [241.050507, 22.0], [285.040497, 999.0], [364.99649, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kaempferide CollisionEnergy:205060 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324144", "EXTRACTSCAN": "2605", "SCANS": "2605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0290000000-e2d1e40a86cb001029cf"}, "peaks": [[63.023899, 21.0], [83.013802, 26.0], [107.013901, 94.0], [108.021698, 12.0], [120.021797, 12.0], [132.021805, 42.0], [149.996002, 23.0], [151.003693, 257.0], [163.003693, 30.0], [164.011597, 93.0], [169.014297, 57.0], [200.048004, 11.0], [202.078796, 69.0], [202.095703, 12.0], [227.035095, 38.0], [228.042892, 22.0], [240.042999, 13.0], [255.029907, 39.0], [283.025085, 20.0], [284.032715, 865.0], [299.056091, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 140.0834 Da; putative annotation: 2-((2R)-2-Hydroxycyclohexyl)acetic acid; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324145", "EXTRACTSCAN": "2606", "SCANS": "2606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9702000000-53124634257f5e4f70bf"}, "peaks": [[57.0345, 23.0], [58.006001, 13.0], [59.013901, 999.0], [59.016701, 18.0], [63.045399, 12.0], [64.969597, 11.0], [70.3619, 10.0], [71.013901, 384.0], [73.029503, 41.0], [83.013901, 35.0], [84.021797, 23.0], [85.029701, 86.0], [88.609398, 13.0], [89.024498, 186.0], [91.458603, 45.0], [95.013802, 24.0], [101.024498, 172.0], [106.370102, 15.0], [109.328201, 12.0], [111.081596, 288.0], [113.024696, 82.0], [115.3312, 14.0], [119.034897, 74.0], [139.076797, 63.0], [141.092697, 19.0], [153.093094, 21.0], [157.087097, 821.0], [164.704697, 14.0], [166.854599, 14.0], [199.0979, 49.0], [243.581207, 17.0], [257.505188, 17.0], [273.764893, 16.0], [316.089294, 16.0], [319.140686, 462.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 276.2088 Da; putative annotation: Massbank:IA000511 13-HOTrE; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:12353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324146", "EXTRACTSCAN": "2607", "SCANS": "2607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4x-9640000000-46683177466dce9cb255"}, "peaks": [[51.687698, 92.0], [57.6031, 104.0], [57.6534, 98.0], [58.353401, 94.0], [59.013199, 727.0], [59.426201, 95.0], [64.158699, 96.0], [66.192101, 85.0], [69.3741, 86.0], [70.477402, 90.0], [71.013298, 639.0], [73.028999, 143.0], [75.247002, 108.0], [87.008301, 144.0], [89.024101, 999.0], [91.914398, 147.0], [93.008904, 122.0], [101.0243, 734.0], [112.985603, 270.0], [113.024498, 409.0], [118.460999, 112.0], [119.034897, 263.0], [125.0243, 125.0], [126.501198, 153.0], [141.234604, 121.0], [171.758301, 117.0], [179.055893, 175.0], [194.391006, 119.0], [200.508804, 123.0], [212.788803, 124.0], [216.746506, 124.0], [237.544006, 140.0], [274.622589, 119.0], [275.200714, 215.0], [293.212402, 841.0], [294.215912, 210.0], [299.697906, 133.0], [316.404785, 118.0], [351.563202, 134.0], [353.2966, 142.0], [409.068512, 145.0], [615.945984, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 568.1786 Da; putative annotation: N/A; putative formula: C32H40O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1145.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1037:scan:1382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324147", "EXTRACTSCAN": "2608", "SCANS": "2608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0970540000-4e79491bf5173f327508"}, "peaks": [[109.029602, 104.0], [121.029602, 21.0], [123.045197, 90.0], [125.024399, 553.0], [133.029602, 28.0], [137.024506, 153.0], [139.040207, 27.0], [149.024506, 53.0], [151.0401, 139.0], [159.045303, 29.0], [161.024506, 225.0], [161.060898, 43.0], [162.032303, 26.0], [163.0401, 36.0], [164.011597, 46.0], [165.019394, 51.0], [175.0401, 107.0], [177.019394, 62.0], [179.035004, 48.0], [187.0401, 84.0], [188.048004, 38.0], [202.078796, 29.0], [203.071396, 123.0], [205.014297, 33.0], [205.050598, 88.0], [215.035004, 24.0], [217.050705, 25.0], [221.082001, 31.0], [227.071396, 26.0], [229.050598, 53.0], [243.029907, 42.0], [245.045502, 48.0], [245.081894, 122.0], [255.029907, 118.0], [256.037689, 94.0], [257.045502, 30.0], [269.045593, 27.0], [273.040588, 29.0], [281.045502, 53.0], [283.024811, 27.0], [285.040405, 41.0], [287.056, 102.0], [289.071686, 352.0], [299.056091, 41.0], [339.087189, 43.0], [407.076904, 417.0], [425.087494, 609.0], [451.10321, 171.0], [559.124023, 25.0], [577.134216, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022911 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 198.0281 Da; putative annotation: N/A; putative formula: C9H13O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_05:scan:4769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324148", "EXTRACTSCAN": "2609", "SCANS": "2609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1902000000-0e3b295711e3142ee121"}, "peaks": [[59.012402, 31.0], [71.012199, 28.0], [72.7267, 13.0], [89.022903, 62.0], [94.704803, 14.0], [101.022598, 21.0], [113.022797, 16.0], [132.623398, 14.0], [179.054199, 29.0], [181.055206, 18.0], [181.070297, 999.0], [198.832901, 57.0], [222.128006, 15.0], [343.122589, 219.0], [379.098999, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 208.0572 Da; putative annotation: N/A; putative formula: C11H14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_15:scan:4558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324149", "EXTRACTSCAN": "2610", "SCANS": "2610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4609010000-14a94dfc0b5352326ac5"}, "peaks": [[59.012299, 163.0], [71.012199, 189.0], [76.290802, 33.0], [89.022797, 220.0], [98.692703, 35.0], [101.022903, 79.0], [113.022697, 79.0], [119.033401, 79.0], [127.726997, 35.0], [148.691299, 32.0], [179.053696, 242.0], [193.776398, 32.0], [197.086594, 294.0], [277.466614, 40.0], [304.210602, 53.0], [337.789215, 38.0], [341.107788, 999.0], [341.154114, 34.0], [387.046906, 38.0], [403.5495, 34.0], [466.025513, 34.0], [503.161102, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 396.1276 Da; putative annotation: N/A; putative formula: C16H28O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324150", "EXTRACTSCAN": "2611", "SCANS": "2611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-7910000000-401d8b8827582de992d7"}, "peaks": [[55.1721, 28.0], [59.012699, 251.0], [71.012901, 297.0], [72.249901, 23.0], [73.028603, 46.0], [75.186302, 26.0], [85.028397, 84.0], [89.017097, 24.0], [89.023399, 817.0], [89.028198, 16.0], [97.028503, 24.0], [101.023499, 139.0], [111.8162, 24.0], [113.023399, 349.0], [119.033401, 36.0], [128.034607, 114.0], [131.034103, 999.0], [142.603104, 21.0], [149.044998, 173.0], [161.044998, 27.0], [179.058395, 26.0], [191.055496, 59.0], [203.055298, 44.0], [221.067093, 31.0], [221.673004, 34.0], [263.078491, 110.0], [323.099213, 32.0], [335.099701, 26.0], [370.64801, 22.0], [391.599792, 25.0], [395.118805, 45.0], [479.910492, 24.0], [545.173096, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 70.0063 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324151", "EXTRACTSCAN": "2612", "SCANS": "2612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-7901100000-57ce03b434e162162454"}, "peaks": [[51.941399, 248.0], [59.012798, 999.0], [71.012802, 754.0], [87.007698, 365.0], [89.0233, 890.0], [101.0233, 286.0], [113.023399, 586.0], [119.033401, 396.0], [128.034195, 912.0], [131.034607, 331.0], [153.064194, 238.0], [154.061996, 442.0], [184.072495, 299.0], [190.843994, 249.0], [306.201202, 518.0], [411.169312, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 20.0061 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_A2_374:scan:191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324152", "EXTRACTSCAN": "2613", "SCANS": "2613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-77f7993a39a24a09a122"}, "peaks": [[59.0131, 146.0], [71.013199, 171.0], [73.0289, 58.0], [85.029099, 31.0], [89.024002, 122.0], [101.0242, 128.0], [113.024399, 21.0], [119.034798, 24.0], [131.034607, 11.0], [163.061401, 25.0], [181.071793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 504.0857 Da; putative annotation: N/A; putative formula: C31H12N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324153", "EXTRACTSCAN": "2614", "SCANS": "2614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-7930000000-55ecdd6879e3e314734b"}, "peaks": [[59.014, 650.0], [71.013901, 626.0], [85.029602, 113.0], [89.024597, 519.0], [101.024399, 231.0], [106.065697, 96.0], [106.603897, 118.0], [112.466698, 114.0], [113.024101, 181.0], [119.0355, 235.0], [141.269104, 84.0], [161.045898, 200.0], [179.050507, 999.0], [221.046204, 726.0], [263.039795, 220.0], [429.593597, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,4Z)-9-Oxooctadeca-2,4-dienoic acid (delta mass: 45.9883 Da; putative annotation: N/A; putative formula: CH2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep2:scan:6058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324154", "EXTRACTSCAN": "2615", "SCANS": "2615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0092000000-79dedfdbbe95ab29c9de"}, "peaks": [[113.097298, 71.0], [167.108002, 12.0], [179.108093, 14.0], [195.139603, 14.0], [215.946899, 10.0], [249.222397, 16.0], [271.227997, 38.0], [292.946014, 24.0], [293.212402, 999.0], [293.469086, 19.0], [339.1651, 99.0], [339.199799, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 94.0418 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324155", "EXTRACTSCAN": "2616", "SCANS": "2616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6790000000-44e4c21284f0649895be"}, "peaks": [[59.013699, 375.0], [60.3904, 38.0], [70.284103, 35.0], [71.013802, 129.0], [85.257202, 34.0], [89.0243, 175.0], [93.0345, 239.0], [101.024498, 66.0], [103.002899, 33.0], [107.050201, 30.0], [111.008797, 226.0], [113.024597, 45.0], [119.0354, 66.0], [147.900497, 57.0], [147.909103, 60.0], [147.916901, 121.0], [147.925705, 96.0], [147.934402, 91.0], [147.942093, 42.0], [151.001495, 46.0], [173.501297, 69.0], [174.088303, 38.0], [180.956497, 41.0], [202.078796, 999.0], [202.090302, 13.0], [202.095795, 270.0], [202.106796, 52.0], [215.730103, 34.0], [245.946594, 37.0], [265.418213, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 174.0524 Da; putative annotation: N/A; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324156", "EXTRACTSCAN": "2617", "SCANS": "2617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3901000000-2d29291dbcafdb432bda"}, "peaks": [[59.013, 100.0], [71.0131, 86.0], [73.028801, 83.0], [83.049698, 20.0], [85.028999, 23.0], [89.023903, 214.0], [93.034203, 253.0], [94.037498, 18.0], [99.0084, 40.0], [99.0448, 29.0], [101.024101, 85.0], [111.044998, 192.0], [112.048401, 14.0], [113.0243, 65.0], [119.034798, 77.0], [129.019302, 18.0], [131.034805, 19.0], [137.0242, 93.0], [143.034805, 67.0], [149.045502, 11.0], [155.034897, 115.0], [156.0383, 11.0], [161.045303, 31.0], [173.045303, 999.0], [174.048599, 84.0], [179.055893, 111.0], [341.108887, 206.0], [342.112213, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 262.2297 Da; putative annotation: N/A; putative formula: C18H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:01_Blank_st_1:scan:5514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324157", "EXTRACTSCAN": "2618", "SCANS": "2618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-0c46490acf8cc7796e16"}, "peaks": [[58.669601, 32.0], [58.763599, 24.0], [67.039597, 25.0], [81.268097, 28.0], [94.680801, 24.0], [95.115501, 28.0], [112.056297, 23.0], [122.0373, 70.0], [123.045197, 197.0], [151.0401, 999.0], [270.184998, 28.0], [289.872101, 29.0], [296.367615, 28.0], [358.173889, 29.0], [376.913513, 26.0], [417.051514, 27.0], [429.944397, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:IA000418 11-HDoHE (delta mass: 36.0201 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_02_serum_01_1772:scan:4632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324158", "EXTRACTSCAN": "2619", "SCANS": "2619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2926000000-3dbf8d1e863d6c7925be"}, "peaks": [[55.945599, 19.0], [56.683998, 22.0], [59.013699, 129.0], [63.630699, 20.0], [64.619598, 20.0], [65.037498, 20.0], [69.0345, 24.0], [69.156303, 18.0], [69.783798, 19.0], [85.709702, 20.0], [89.156799, 23.0], [93.0709, 30.0], [95.050102, 46.0], [99.804703, 24.0], [114.565399, 23.0], [119.086403, 29.0], [121.102097, 487.0], [133.102203, 71.0], [135.117798, 46.0], [149.097107, 143.0], [149.133499, 247.0], [165.092102, 186.0], [169.670105, 23.0], [173.048996, 22.0], [173.475204, 116.0], [176.084198, 28.0], [177.128204, 63.0], [193.086807, 58.0], [194.094894, 220.0], [202.078796, 226.0], [227.180206, 26.0], [281.227295, 145.0], [299.237488, 30.0], [325.217285, 94.0], [335.258301, 57.0], [343.227905, 999.0], [379.24881, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 134.0539 Da; putative annotation: N/A; putative formula: C4H12N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_13_T10_NEG:scan:5300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324159", "EXTRACTSCAN": "2620", "SCANS": "2620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9100000000-657c579cdac0fb29b904"}, "peaks": [[59.012402, 203.0], [59.012901, 448.0], [59.013302, 514.0], [59.013699, 352.0], [59.014198, 156.0], [71.011902, 163.0], [71.012398, 469.0], [71.013, 808.0], [71.013603, 999.0], [71.014099, 728.0], [71.014702, 392.0], [72.992599, 123.0], [72.993202, 112.0], [78.957001, 113.0], [78.957703, 331.0], [78.958397, 530.0], [78.959, 553.0], [78.959702, 347.0], [78.960403, 148.0], [89.0224, 251.0], [89.023201, 548.0], [89.024002, 863.0], [89.024803, 855.0], [89.025597, 534.0], [89.026398, 231.0], [93.958099, 114.0], [93.959, 96.0], [98.060997, 101.0], [98.061897, 110.0], [101.022697, 141.0], [101.023697, 215.0], [101.024597, 224.0], [101.025597, 161.0], [115.305099, 131.0], [115.306297, 133.0], [115.307503, 99.0], [119.033302, 112.0], [119.0345, 162.0], [119.035698, 159.0], [119.036903, 108.0], [151.059402, 170.0], [151.061096, 214.0], [151.062897, 188.0], [151.064606, 114.0], [251.382706, 116.0], [251.386398, 136.0], [251.390198, 114.0], [308.291595, 119.0], [308.296814, 141.0], [308.30191, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 266.1519 Da; putative annotation: N/A; putative formula: C15H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_H11:scan:771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324160", "EXTRACTSCAN": "2621", "SCANS": "2621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9810000000-0781eeae682275cb393e"}, "peaks": [[59.0131, 953.0], [60.5149, 123.0], [61.3629, 122.0], [63.983299, 129.0], [64.766296, 130.0], [71.013298, 451.0], [73.029099, 150.0], [85.007401, 245.0], [89.024101, 438.0], [97.565498, 126.0], [101.024696, 235.0], [113.0243, 248.0], [125.097198, 206.0], [125.520302, 144.0], [152.084503, 258.0], [153.091705, 999.0], [159.103302, 165.0], [161.046295, 233.0], [171.962906, 146.0], [205.123505, 324.0], [283.503113, 176.0], [385.185303, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyldihydrosphingosine (delta mass: 286.2874 Da; putative annotation: N/A; putative formula: C14H34N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "628.589000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:28M.N9:scan:14454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324161", "EXTRACTSCAN": "2622", "SCANS": "2622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0019010000-c588891c3adab2c0f03c"}, "peaks": [[59.013199, 23.0], [84.044197, 139.0], [100.038803, 43.0], [239.236099, 119.0], [239.240799, 68.0], [268.264313, 28.0], [294.278107, 136.0], [300.287598, 52.0], [300.292908, 45.0], [310.276093, 179.0], [310.292297, 20.0], [324.289703, 28.0], [324.293396, 39.0], [342.299103, 999.0], [343.302185, 43.0], [343.307892, 36.0], [356.316589, 148.0], [568.529114, 180.0], [568.551025, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 146.0575 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085563:MWE_partly_hydrolyzed_sugars_125Dom_HCl_1_100_30:scan:3045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324162", "EXTRACTSCAN": "2623", "SCANS": "2623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6908000000-da08a86158eee2d4facb"}, "peaks": [[59.012402, 229.0], [63.1325, 14.0], [67.137398, 33.0], [68.900597, 13.0], [71.012299, 174.0], [72.9916, 374.0], [73.027901, 62.0], [75.007301, 15.0], [83.467796, 14.0], [85.028, 114.0], [87.007301, 29.0], [89.022903, 185.0], [96.790802, 17.0], [97.009201, 14.0], [99.007202, 17.0], [101.023102, 125.0], [103.002197, 195.0], [113.023201, 368.0], [122.0382, 13.0], [129.018005, 19.0], [131.033707, 126.0], [133.013, 69.0], [157.013596, 31.0], [175.024307, 57.0], [193.034607, 875.0], [193.174896, 15.0], [246.300095, 13.0], [338.971405, 25.0], [339.009094, 539.0], [339.052185, 21.0], [339.091705, 153.0], [339.199188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 378.0942 Da; putative annotation: N/A; putative formula: C12H19N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_60_st2a_Amb_6h_5ul_ddms2:scan:1076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324163", "EXTRACTSCAN": "2624", "SCANS": "2624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9508000000-98d5865509863c7e7663"}, "peaks": [[51.018398, 69.0], [51.777802, 82.0], [52.476398, 68.0], [59.012699, 285.0], [61.3759, 72.0], [68.571999, 92.0], [70.401001, 72.0], [71.012703, 296.0], [73.4077, 68.0], [79.628998, 63.0], [80.889198, 70.0], [83.971298, 83.0], [85.564697, 64.0], [88.987503, 79.0], [89.023201, 364.0], [89.440201, 71.0], [97.054001, 101.0], [101.023201, 112.0], [104.587097, 65.0], [106.726097, 86.0], [113.023399, 97.0], [116.3452, 73.0], [119.033699, 120.0], [120.274101, 71.0], [121.150101, 80.0], [130.844604, 72.0], [164.520401, 80.0], [170.844498, 82.0], [179.054993, 198.0], [187.335297, 77.0], [215.031998, 190.0], [341.107788, 999.0], [349.630402, 78.0], [368.221405, 82.0], [374.937988, 85.0], [377.085602, 536.0], [389.244598, 90.0], [432.412903, 84.0], [501.077606, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoraphanin (delta mass: 100.9534 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.995000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_6_Col_FR_0h_5ul_ddms2:scan:1029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324164", "EXTRACTSCAN": "2625", "SCANS": "2625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9100000000-d5bef8da46652e950fb0"}, "peaks": [[50.830101, 24.0], [51.811501, 22.0], [51.9664, 21.0], [55.4496, 23.0], [61.9874, 51.0], [71.0476, 22.0], [74.990097, 247.0], [79.956596, 127.0], [80.964302, 51.0], [83.950401, 25.0], [84.813004, 23.0], [92.297096, 23.0], [95.951401, 941.0], [96.959297, 999.0], [99.379799, 28.0], [109.463898, 24.0], [135.4328, 25.0], [159.109802, 31.0], [165.012207, 25.0], [178.017593, 177.0], [197.902405, 33.0], [210.2164, 24.0], [216.146393, 84.0], [216.155304, 54.0], [222.863693, 27.0], [372.04361, 121.0], [391.685394, 28.0], [395.885895, 26.0], [421.017487, 26.0], [436.040497, 203.0], [512.746094, 23.0], [530.46228, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 262.0441 Da; putative annotation: N/A; putative formula: C11H11N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:1513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324165", "EXTRACTSCAN": "2626", "SCANS": "2626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1090000000-5b370dd5d621211c800e"}, "peaks": [[78.959198, 31.0], [96.969002, 226.0], [98.974197, 55.0], [138.980804, 38.0], [140.9823, 15.0], [168.989594, 62.0], [170.994995, 28.0], [199.001205, 82.0], [200.006699, 23.0], [201.004898, 51.0], [225.010803, 10.0], [259.022095, 973.0], [260.026306, 225.0], [261.026306, 999.0], [521.054504, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 229.098 Da; putative annotation: N/A; putative formula: C9H16N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:1032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324166", "EXTRACTSCAN": "2627", "SCANS": "2627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-714ecbf3d7544b9fd07b"}, "peaks": [[61.986801, 20.0], [72.007599, 76.0], [118.064903, 21.0], [119.015503, 24.0], [128.049103, 38.0], [131.036697, 35.0], [144.044205, 193.0], [146.059998, 394.0], [172.039307, 63.0], [190.050201, 999.0], [191.053604, 50.0], [207.076706, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 197.0898 Da; putative annotation: N/A; putative formula: C10H17NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324167", "EXTRACTSCAN": "2628", "SCANS": "2628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-6f5d0e530893046a5a6f"}, "peaks": [[59.012299, 49.0], [61.9869, 77.0], [71.012199, 26.0], [72.007599, 69.0], [73.027802, 15.0], [89.022797, 36.0], [101.022903, 26.0], [113.022797, 15.0], [118.064903, 16.0], [119.015503, 20.0], [128.049301, 43.0], [131.036194, 25.0], [144.044296, 191.0], [146.059998, 359.0], [172.039505, 53.0], [190.050201, 999.0], [191.054306, 35.0], [207.076797, 85.0], [221.066299, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: uridine|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (delta mass: 244.0698 Da; putative annotation: N/A; putative formula: C9H12N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324168", "EXTRACTSCAN": "2629", "SCANS": "2629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-0970000000-599512685807b75296dc"}, "peaks": [[59.012199, 12.0], [61.986801, 20.0], [66.033501, 31.0], [82.028297, 65.0], [108.044197, 27.0], [110.023399, 999.0], [111.0187, 267.0], [111.026398, 27.0], [117.018097, 22.0], [122.0233, 30.0], [132.029099, 15.0], [138.0186, 13.0], [140.034103, 172.0], [152.034195, 252.0], [153.029297, 147.0], [175.042999, 11.0], [182.0448, 19.0], [200.055801, 700.0], [201.059402, 31.0], [243.062103, 921.0], [244.065598, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Formyl-L-methionine (delta mass: 199.0278 Da; putative annotation: N/A; putative formula: C4H5N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_D:scan:2202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324169", "EXTRACTSCAN": "2630", "SCANS": "2630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-e4a795b2f9f59e68aa17"}, "peaks": [[84.044098, 66.0], [98.023399, 182.0], [99.026802, 16.0], [128.034103, 418.0], [129.037704, 51.0], [132.047699, 18.0], [176.037903, 999.0], [177.041397, 172.0], [178.032806, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 384.0685 Da; putative annotation: N/A; putative formula: C14H20N6O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324170", "EXTRACTSCAN": "2631", "SCANS": "2631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-6904000000-ccea41724c3637b6b87c"}, "peaks": [[59.012402, 410.0], [68.6651, 16.0], [71.012398, 387.0], [85.027802, 25.0], [87.007599, 48.0], [89.023003, 868.0], [95.0121, 14.0], [101.022903, 308.0], [113.023102, 319.0], [118.979202, 17.0], [119.0336, 437.0], [119.042099, 16.0], [125.022797, 16.0], [131.0336, 83.0], [143.0233, 13.0], [143.033707, 209.0], [148.990097, 88.0], [149.044006, 50.0], [161.031403, 11.0], [161.044205, 186.0], [179.055099, 671.0], [203.001099, 77.0], [221.011597, 117.0], [341.10849, 999.0], [365.055298, 54.0], [383.064392, 48.0], [401.075989, 35.0], [545.117371, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 82.0023 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:6768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324171", "EXTRACTSCAN": "2632", "SCANS": "2632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072l-8902000000-7527b20c3c9acbea00ed"}, "peaks": [[58.0056, 95.0], [59.013599, 913.0], [71.013702, 782.0], [84.239304, 51.0], [85.029198, 87.0], [89.0242, 736.0], [95.013901, 58.0], [99.006699, 54.0], [101.0243, 379.0], [113.024399, 246.0], [119.034599, 351.0], [120.989899, 48.0], [121.085297, 52.0], [121.620499, 56.0], [131.034698, 98.0], [141.015594, 79.0], [143.033997, 146.0], [150.595795, 52.0], [161.045197, 230.0], [179.055893, 999.0], [180.876907, 51.0], [341.108795, 588.0], [363.089111, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of biotin (delta mass: 339.2547 Da; putative annotation: N/A; putative formula: C17H34N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:3902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324172", "EXTRACTSCAN": "2633", "SCANS": "2633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090010000-6401da94d54095020b37"}, "peaks": [[54.8806, 15.0], [82.148399, 17.0], [112.823502, 15.0], [166.088303, 68.0], [199.092804, 21.0], [200.075195, 117.0], [209.095993, 25.0], [243.081894, 999.0], [243.128906, 22.0], [273.837799, 15.0], [582.334473, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 159.0198 Da; putative annotation: N/A; putative formula: C4H6N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_5:scan:1577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324173", "EXTRACTSCAN": "2634", "SCANS": "2634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9408000000-5b32f9f8e8211763d774"}, "peaks": [[57.208099, 30.0], [59.010201, 503.0], [60.307598, 27.0], [63.912498, 27.0], [69.317398, 32.0], [71.009697, 308.0], [71.013, 29.0], [72.3283, 34.0], [76.563499, 30.0], [83.947899, 33.0], [85.024498, 44.0], [87.1511, 33.0], [89.019501, 386.0], [101.019203, 197.0], [113.018303, 66.0], [119.029198, 164.0], [145.1698, 37.0], [157.708405, 34.0], [168.464996, 40.0], [176.027298, 257.0], [262.145203, 37.0], [337.138214, 999.0], [338.076111, 209.0], [338.141907, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of tras-4-Hydroxycinnamic acid sulfate (delta mass: 183.0555 Da; putative annotation: N/A; putative formula: C7H10N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324174", "EXTRACTSCAN": "2635", "SCANS": "2635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1980200000-07985e192097f87b9ed1"}, "peaks": [[61.987499, 48.0], [80.965103, 35.0], [96.956902, 60.0], [119.0504, 191.0], [121.966698, 29.0], [124.004997, 29.0], [163.038193, 802.0], [169.035004, 23.0], [199.003006, 62.0], [229.051102, 13.0], [242.998398, 999.0], [302.072113, 15.0], [344.098999, 32.0], [426.062714, 126.0], [426.087311, 18.0], [426.159698, 18.0], [426.179993, 54.0], [426.195892, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 59.9553 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH4_3:scan:677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324175", "EXTRACTSCAN": "2636", "SCANS": "2636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-df79f1c0e3f053beb43b"}, "peaks": [[71.524101, 26.0], [85.028099, 49.0], [87.007401, 202.0], [88.010597, 16.0], [89.0233, 22.0], [111.007301, 763.0], [112.011398, 84.0], [129.018402, 34.0], [129.539795, 12.0], [130.998001, 18.0], [133.487503, 13.0], [169.011597, 13.0], [173.007599, 80.0], [191.018707, 999.0], [192.021698, 138.0], [193.0233, 53.0], [206.066803, 17.0], [207.060806, 22.0], [213.001801, 15.0], [250.143997, 27.0], [250.941406, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 146.9937 Da; putative annotation: N/A; putative formula: CH2N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324176", "EXTRACTSCAN": "2637", "SCANS": "2637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3591000000-ca03c5b7dce43960ca27"}, "peaks": [[72.007301, 25.0], [74.023201, 37.0], [78.957497, 302.0], [96.968002, 379.0], [118.049202, 303.0], [118.058701, 16.0], [119.052803, 63.0], [124.0056, 305.0], [126.0009, 46.0], [138.978302, 73.0], [140.010101, 84.0], [146.044098, 25.0], [152.994003, 53.0], [171.0047, 32.0], [177.032501, 63.0], [179.027603, 11.0], [193.033401, 18.0], [195.048904, 35.0], [196.052399, 21.0], [210.999496, 222.0], [214.046799, 999.0], [215.049194, 11.0], [222.465805, 10.0], [225.953598, 23.0], [229.0103, 467.0], [242.078003, 18.0], [243.964294, 18.0], [256.058411, 37.0], [286.068909, 24.0], [376.011902, 45.0], [376.098297, 210.0], [376.152008, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 165.0369 Da; putative annotation: N/A; putative formula: C5H12NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:3392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324177", "EXTRACTSCAN": "2638", "SCANS": "2638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0590000000-5c7eca4a538bf82a789a"}, "peaks": [[135.029404, 544.0], [136.033798, 16.0], [142.049103, 72.0], [267.071686, 999.0], [268.075012, 36.0], [432.109894, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quercetin-3-O-pentoside (delta mass: 62.9963 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324178", "EXTRACTSCAN": "2639", "SCANS": "2639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0309700000-9c9948ab8d3dfdb45d4a"}, "peaks": [[79.989899, 21.0], [119.403099, 25.0], [137.233704, 22.0], [137.949799, 22.0], [151.001602, 40.0], [154.881302, 21.0], [171.811798, 24.0], [173.536102, 245.0], [173.555405, 68.0], [255.029007, 37.0], [271.024597, 107.0], [300.027191, 999.0], [301.033691, 321.0], [314.967712, 23.0], [433.077301, 975.0], [434.082214, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 666.3992 Da; putative annotation: N/A; putative formula: C37H54N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1273.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:9360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324179", "EXTRACTSCAN": "2640", "SCANS": "2640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0260009000-5b855962a52e198efa89"}, "peaks": [[127.4188, 11.0], [146.975403, 10.0], [173.530396, 63.0], [173.549301, 213.0], [190.717194, 11.0], [255.030304, 19.0], [283.024292, 160.0], [284.032715, 20.0], [298.048004, 449.0], [299.055511, 248.0], [300.056, 16.0], [607.166809, 999.0], [608.170227, 141.0], [690.769287, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Phe (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324180", "EXTRACTSCAN": "2641", "SCANS": "2641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9880000000-ae6c62f4754b95a56452"}, "peaks": [[54.487999, 17.0], [59.012798, 20.0], [59.575401, 15.0], [73.035004, 37.0], [73.039703, 999.0], [75.007896, 33.0], [91.054497, 27.0], [96.713501, 15.0], [133.028503, 31.0], [135.044296, 18.0], [140.897598, 16.0], [147.044403, 215.0], [149.061005, 21.0], [150.036499, 18.0], [164.055496, 37.0], [164.070999, 598.0], [177.018997, 71.0], [177.054794, 36.0], [177.104401, 38.0], [219.917099, 41.0], [221.048996, 25.0], [221.053299, 32.0], [221.093201, 767.0], [229.156601, 27.0], [265.038208, 19.0], [265.07251, 30.0], [265.088898, 17.0], [265.120087, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 226.1052 Da; putative annotation: N/A; putative formula: C11H19N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_18_T10_NEG:scan:1650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324181", "EXTRACTSCAN": "2642", "SCANS": "2642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9410000000-7d94175c886e3a6276d5"}, "peaks": [[57.033901, 75.0], [59.013302, 80.0], [71.012299, 159.0], [71.012901, 293.0], [71.013496, 409.0], [71.014, 347.0], [71.014603, 210.0], [71.015198, 81.0], [72.991402, 88.0], [72.991997, 202.0], [72.992599, 323.0], [72.993202, 329.0], [72.993797, 215.0], [72.9944, 105.0], [75.008202, 88.0], [75.008797, 91.0], [85.027603, 240.0], [85.028397, 496.0], [85.029099, 759.0], [85.0299, 726.0], [85.030602, 458.0], [85.031403, 208.0], [95.012901, 75.0], [95.013802, 87.0], [95.014702, 72.0], [96.957802, 178.0], [96.958801, 381.0], [96.959702, 599.0], [96.960602, 602.0], [96.961502, 388.0], [96.962402, 186.0], [99.008102, 77.0], [99.009003, 97.0], [99.010002, 83.0], [113.0215, 293.0], [113.022697, 635.0], [113.023804, 999.0], [113.024902, 996.0], [113.0261, 642.0], [113.027199, 309.0], [113.028397, 94.0], [175.0242, 72.0], [175.026398, 74.0], [179.085907, 88.0], [179.088104, 92.0], [225.086197, 211.0], [225.089401, 364.0], [225.092606, 465.0], [225.095795, 351.0], [225.098999, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 478.1485 Da; putative annotation: N/A; putative formula: C24H30O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E8_GE8_01_3047:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324182", "EXTRACTSCAN": "2643", "SCANS": "2643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0903000000-4ed0e26acccca395d40a"}, "peaks": [[90.575401, 22.0], [109.028702, 25.0], [109.996399, 14.0], [111.047096, 31.0], [133.0336, 31.0], [134.037994, 76.0], [137.995499, 33.0], [145.027893, 22.0], [149.061005, 19.0], [155.032196, 21.0], [160.0159, 79.0], [170.708603, 24.0], [175.036194, 126.0], [193.048706, 999.0], [207.063705, 55.0], [234.439896, 11.0], [235.774307, 10.0], [242.023605, 21.0], [334.076691, 45.0], [349.0914, 422.0], [350.074097, 17.0], [366.093506, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONIC ACID (delta mass: 57.7795 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.831000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324183", "EXTRACTSCAN": "2644", "SCANS": "2644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-9700000000-daf3cf6b07b943aa5985"}, "peaks": [[57.033001, 27.0], [57.552898, 16.0], [59.009998, 20.0], [59.012501, 194.0], [61.984402, 23.0], [61.9869, 242.0], [67.060997, 17.0], [71.012199, 68.0], [72.9916, 149.0], [73.028099, 40.0], [75.002899, 24.0], [75.007202, 487.0], [78.957497, 34.0], [85.028, 88.0], [87.007301, 89.0], [89.022797, 118.0], [92.9263, 110.0], [94.923599, 674.0], [94.929398, 43.0], [99.007401, 152.0], [101.023003, 55.0], [103.002296, 48.0], [109.018501, 18.0], [110.862602, 19.0], [110.8964, 23.0], [113.023102, 115.0], [115.560402, 21.0], [124.005898, 37.0], [129.017899, 288.0], [133.012894, 24.0], [157.048294, 19.0], [159.029602, 35.0], [168.076599, 53.0], [176.8992, 54.0], [177.040298, 55.0], [178.896606, 45.0], [193.034195, 94.0], [195.031998, 28.0], [195.050293, 999.0], [195.068802, 31.0], [200.463394, 20.0], [204.577805, 21.0], [233.140503, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 80.057 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324184", "EXTRACTSCAN": "2645", "SCANS": "2645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900000000-ca55d1c04e27fad271ed"}, "peaks": [[79.955902, 15.0], [96.958702, 46.0], [112.050102, 13.0], [118.028503, 60.0], [135.0439, 825.0], [146.023605, 187.0], [147.031296, 11.0], [179.034103, 999.0], [215.106995, 43.0], [258.992096, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 384.1266 Da; putative annotation: N/A; putative formula: C14H24O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324185", "EXTRACTSCAN": "2646", "SCANS": "2646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6900000000-db9565fdec163b8a7946"}, "peaks": [[59.013599, 163.0], [71.013802, 160.0], [75.008698, 481.0], [85.029404, 20.0], [87.008698, 39.0], [89.0243, 696.0], [92.063499, 12.0], [101.0243, 145.0], [113.024399, 207.0], [119.034897, 174.0], [125.024101, 17.0], [131.035004, 40.0], [143.034897, 223.0], [145.050507, 16.0], [149.045502, 50.0], [161.045502, 170.0], [163.060898, 11.0], [179.056107, 999.0], [185.045303, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 312.0781 Da; putative annotation: N/A; putative formula: C13H16N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324186", "EXTRACTSCAN": "2647", "SCANS": "2647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-0900000000-7ad6bcad8b6c62393d17"}, "peaks": [[59.013699, 37.0], [67.682602, 18.0], [71.013802, 42.0], [72.993103, 38.0], [75.560097, 23.0], [85.029404, 105.0], [89.024002, 22.0], [95.013496, 40.0], [103.003899, 64.0], [113.016296, 26.0], [113.024399, 996.0], [113.0327, 36.0], [121.486504, 21.0], [128.0354, 231.0], [131.034805, 46.0], [133.014297, 23.0], [136.642197, 23.0], [175.024597, 406.0], [177.054993, 21.0], [181.993301, 29.0], [182.011093, 42.0], [182.028, 999.0], [182.044601, 29.0], [193.035294, 281.0], [269.092285, 26.0], [304.06839, 59.0], [311.072815, 28.0], [311.147308, 24.0], [354.682587, 24.0], [419.190887, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 452.3054 Da; putative annotation: N/A; putative formula: C29H36N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VaginalFluid:scan:6105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324187", "EXTRACTSCAN": "2648", "SCANS": "2648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-6f3a7d09ca0fa6968b61"}, "peaks": [[107.050102, 21.0], [121.029404, 65.0], [127.112801, 88.0], [129.128006, 10.0], [134.037292, 217.0], [147.009201, 19.0], [205.1595, 26.0], [233.154602, 74.0], [244.6707, 10.0], [277.120697, 12.0], [277.144501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 37.9735 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_47.1:scan:367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324188", "EXTRACTSCAN": "2649", "SCANS": "2649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9646000000-6abd77a67663d020ed66"}, "peaks": [[59.013901, 234.0], [71.013603, 165.0], [79.959099, 116.0], [80.962303, 37.0], [85.027199, 43.0], [89.025101, 305.0], [89.036301, 27.0], [95.013298, 45.0], [96.6651, 30.0], [96.9599, 999.0], [97.030502, 40.0], [97.990997, 20.0], [101.0233, 146.0], [101.034302, 21.0], [113.024696, 134.0], [119.037399, 182.0], [125.021103, 34.0], [129.058395, 35.0], [130.086594, 192.0], [131.034698, 32.0], [143.031204, 80.0], [155.996597, 58.0], [157.074799, 52.0], [157.123505, 26.0], [161.043198, 119.0], [179.057495, 241.0], [181.054398, 28.0], [183.006607, 28.0], [185.020096, 21.0], [199.017303, 101.0], [217.0354, 23.0], [221.076096, 130.0], [237.092606, 103.0], [263.097412, 25.0], [267.028503, 34.0], [269.194397, 59.0], [297.15271, 35.0], [297.259796, 35.0], [299.17099, 67.0], [299.261597, 441.0], [299.296814, 27.0], [315.09079, 27.0], [332.118805, 28.0], [336.043488, 80.0], [341.110596, 223.0], [343.116089, 57.0], [378.020294, 30.0], [379.052612, 140.0], [379.073914, 232.0], [379.213898, 778.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 25.9805 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:1023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324189", "EXTRACTSCAN": "2650", "SCANS": "2650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-17f7d8ebf71459844dd8"}, "peaks": [[78.958099, 256.0], [93.031898, 366.0], [105.033798, 107.0], [107.0485, 54.0], [108.020699, 82.0], [121.028801, 346.0], [122.036797, 519.0], [123.045097, 999.0], [136.018906, 290.0], [151.0392, 402.0], [165.016693, 353.0], [195.031296, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetin 3-O-.beta.-D-glucose-6'-acetate (delta mass: 41.9852 Da; putative annotation: N/A; putative formula: H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:5358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324190", "EXTRACTSCAN": "2651", "SCANS": "2651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009020000-13664c6f8786b96b1225"}, "peaks": [[151.002701, 51.0], [178.997894, 27.0], [255.029602, 58.0], [271.024597, 83.0], [273.039886, 10.0], [300.027191, 999.0], [301.035004, 374.0], [463.086212, 18.0], [505.098602, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 160.027 Da; putative annotation: N/A; putative formula: C8H4N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324191", "EXTRACTSCAN": "2652", "SCANS": "2652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3390000000-3225cc8549b828efaa7e"}, "peaks": [[57.033501, 27.0], [59.012798, 22.0], [71.012901, 10.0], [85.028503, 376.0], [129.018494, 39.0], [133.013397, 27.0], [135.044205, 11.0], [147.029007, 33.0], [179.034393, 25.0], [191.019104, 281.0], [209.029602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_QC_Neg_MS2_rep1:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324192", "EXTRACTSCAN": "2653", "SCANS": "2653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umr-6910120000-66c922c5029c4a180c22"}, "peaks": [[50.799, 34.0], [51.805302, 35.0], [59.013302, 264.0], [61.235699, 38.0], [62.885799, 34.0], [65.462997, 35.0], [66.649101, 42.0], [68.7453, 74.0], [68.746803, 435.0], [71.013397, 242.0], [73.234802, 37.0], [78.958801, 78.0], [87.008698, 64.0], [89.024399, 635.0], [96.759102, 31.0], [96.875603, 79.0], [101.024597, 384.0], [108.804398, 36.0], [112.900803, 39.0], [113.024597, 261.0], [115.040497, 36.0], [119.035103, 163.0], [132.639008, 35.0], [135.627701, 44.0], [141.247406, 40.0], [143.035294, 57.0], [153.726593, 35.0], [161.045502, 162.0], [179.056305, 999.0], [186.865707, 183.0], [188.862793, 381.0], [199.070602, 40.0], [207.501801, 45.0], [221.066605, 428.0], [231.844696, 38.0], [247.516098, 39.0], [258.066315, 42.0], [266.765198, 42.0], [372.645508, 38.0], [418.968994, 70.0], [450.939209, 47.0], [452.936493, 214.0], [458.562286, 40.0], [458.929901, 47.0], [470.948486, 46.0], [503.162689, 817.0], [512.930786, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11-Hydroxy-.DELTA.9-tetrahydrocannabinol (delta mass: 17.9478 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_18:scan:2027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324193", "EXTRACTSCAN": "2654", "SCANS": "2654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-91ae3513426e6b268b1f"}, "peaks": [[210.925201, 13.0], [278.992493, 58.0], [300.909393, 21.0], [302.963501, 11.0], [311.201508, 999.0], [329.164398, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 180.0941 Da; putative annotation: N/A; putative formula: C14H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A12:scan:897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324194", "EXTRACTSCAN": "2655", "SCANS": "2655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0553-9305000000-7ce5f94d3881afbf4ff1"}, "peaks": [[59.013199, 999.0], [67.770103, 145.0], [71.013199, 618.0], [75.7267, 145.0], [76.7407, 139.0], [81.180801, 143.0], [85.028999, 158.0], [89.024498, 883.0], [91.919502, 302.0], [101.024399, 257.0], [113.024498, 264.0], [119.035004, 166.0], [123.735397, 147.0], [147.814896, 152.0], [178.955307, 177.0], [190.465302, 159.0], [237.531693, 200.0], [249.571396, 174.0], [329.140106, 928.0], [341.101898, 292.0], [341.140411, 248.0], [374.137085, 244.0], [389.164001, 408.0], [408.696289, 170.0], [491.736511, 206.0], [521.204773, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 192.1062 Da; putative annotation: N/A; putative formula: C6H18N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060141:scan:4979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324195", "EXTRACTSCAN": "2656", "SCANS": "2656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-4f79a4158b578b6c3a94"}, "peaks": [[113.102898, 54.0], [124.046898, 13.0], [131.042694, 86.0], [157.0681, 13.0], [163.129501, 10.0], [175.015793, 48.0], [193.035706, 999.0], [194.045807, 23.0], [209.119797, 38.0], [306.168915, 40.0], [341.315704, 12.0], [355.164886, 26.0], [367.1604, 29.0], [368.275208, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kaempferol 3-glucuronoside (delta mass: 176.0332 Da; putative annotation: N/A; putative formula: C7H12OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_101NEG:scan:4519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324196", "EXTRACTSCAN": "2657", "SCANS": "2657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-1290301000-4f4f93b3be7174a68972"}, "peaks": [[71.014099, 17.0], [85.029999, 83.0], [95.014297, 45.0], [99.009399, 29.0], [103.004204, 13.0], [113.025101, 186.0], [117.020103, 13.0], [129.020004, 11.0], [151.0047, 51.0], [173.476105, 12.0], [175.026001, 53.0], [229.052399, 19.0], [257.047485, 34.0], [285.042603, 999.0], [461.075989, 463.0], [637.110107, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(7-Hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl)benzene-1,2-diol (delta mass: 67.9865 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:2533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324197", "EXTRACTSCAN": "2658", "SCANS": "2658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0019000000-96fb720bcba6ed80b02b"}, "peaks": [[109.028297, 66.0], [173.059906, 24.0], [241.049896, 47.0], [242.058899, 39.0], [297.114502, 11.0], [298.120911, 137.0], [313.144806, 999.0], [320.103607, 21.0], [335.127014, 63.0], [340.982605, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isomaltose (delta mass: 340.0582 Da; putative annotation: N/A; putative formula: C18H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324198", "EXTRACTSCAN": "2659", "SCANS": "2659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9812000000-836ad998f328674e2653"}, "peaks": [[55.881401, 12.0], [57.033001, 17.0], [59.012199, 559.0], [59.015099, 28.0], [64.901398, 15.0], [66.464302, 12.0], [69.033096, 23.0], [69.273598, 13.0], [71.012199, 569.0], [72.9916, 24.0], [73.027901, 50.0], [79.3834, 14.0], [81.032997, 39.0], [81.3703, 13.0], [81.695396, 14.0], [83.012497, 35.0], [85.028099, 81.0], [87.007202, 61.0], [89.022903, 999.0], [91.183098, 18.0], [95.012199, 39.0], [97.028099, 62.0], [101.022903, 650.0], [103.724503, 14.0], [112.984001, 18.0], [113.023003, 320.0], [119.0336, 440.0], [125.023003, 423.0], [131.0336, 98.0], [139.038498, 21.0], [143.0336, 158.0], [149.044495, 31.0], [161.044495, 156.0], [179.055405, 215.0], [188.662292, 16.0], [189.503204, 14.0], [221.066299, 233.0], [228.957397, 15.0], [245.066895, 36.0], [263.077209, 69.0], [296.032806, 73.0], [311.056213, 340.0], [323.098114, 260.0], [340.827789, 16.0], [341.964905, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 630.3402 Da; putative annotation: N/A; putative formula: C33H38N14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN24e:scan:6722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324199", "EXTRACTSCAN": "2660", "SCANS": "2660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-5900000000-2664ec16966c331c2003"}, "peaks": [[58.004501, 16.0], [59.012199, 122.0], [71.0121, 233.0], [72.991402, 437.0], [73.027901, 40.0], [75.007004, 18.0], [83.012199, 12.0], [85.027702, 182.0], [85.032898, 10.0], [87.007202, 29.0], [89.022697, 157.0], [92.187103, 18.0], [92.193497, 11.0], [95.012398, 42.0], [96.958397, 58.0], [99.007202, 22.0], [101.022797, 147.0], [103.001999, 164.0], [103.008797, 10.0], [111.007103, 16.0], [113.022797, 491.0], [115.002098, 12.0], [129.017807, 58.0], [131.033493, 125.0], [133.012894, 66.0], [149.044403, 11.0], [157.012695, 42.0], [163.023193, 40.0], [175.023499, 75.0], [175.037994, 10.0], [193.034195, 999.0], [289.110687, 13.0], [451.16391, 30.0], [823.375488, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 180.0425 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:3326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324200", "EXTRACTSCAN": "2661", "SCANS": "2661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8590000000-13c8dcb981623d78fcfe"}, "peaks": [[52.757198, 15.0], [55.017101, 12.0], [57.0331, 45.0], [57.213501, 16.0], [58.004601, 19.0], [58.063099, 14.0], [59.012199, 38.0], [71.012199, 46.0], [84.020203, 35.0], [85.020203, 18.0], [85.028, 720.0], [87.007004, 20.0], [89.022697, 23.0], [94.357498, 16.0], [105.653999, 14.0], [129.018204, 50.0], [133.013107, 69.0], [135.044601, 26.0], [147.028503, 25.0], [177.628098, 17.0], [179.035004, 32.0], [191.001694, 23.0], [191.018997, 375.0], [198.306793, 17.0], [209.009094, 28.0], [209.029694, 999.0], [209.050598, 25.0], [209.118195, 18.0], [253.129303, 16.0], [271.790588, 16.0], [335.851288, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 163.8721 Da; putative annotation: N/A; putative formula: C2O-1P4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.892000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:5551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324201", "EXTRACTSCAN": "2662", "SCANS": "2662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9330000000-730528da2caf6bebd31b"}, "peaks": [[55.017399, 12.0], [57.0331, 86.0], [59.012199, 25.0], [68.996696, 11.0], [71.012299, 31.0], [72.991699, 11.0], [75.007401, 13.0], [83.012398, 16.0], [84.020103, 28.0], [85.028, 999.0], [87.007202, 10.0], [89.023201, 10.0], [92.109497, 23.0], [103.002197, 15.0], [119.049004, 22.0], [129.018204, 79.0], [133.013397, 23.0], [147.028397, 78.0], [160.949203, 10.0], [163.039001, 27.0], [191.018906, 261.0], [209.0298, 470.0], [271.667114, 10.0], [321.383392, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 67.9867 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324202", "EXTRACTSCAN": "2663", "SCANS": "2663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5900000000-0b8518b6e508d6671b0d"}, "peaks": [[59.012402, 39.0], [61.9869, 38.0], [71.012398, 20.0], [72.991699, 57.0], [75.007301, 426.0], [75.011703, 13.0], [87.007202, 11.0], [89.022903, 40.0], [117.017998, 40.0], [129.018204, 32.0], [134.059906, 11.0], [135.028702, 999.0], [136.031998, 46.0], [178.050003, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 46.9824 Da; putative annotation: N/A; putative formula: HNS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324203", "EXTRACTSCAN": "2664", "SCANS": "2664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-3900000000-562cff9fa83c38ad8837"}, "peaks": [[55.017502, 10.0], [59.012402, 78.0], [71.012398, 101.0], [73.028, 34.0], [79.955902, 21.0], [85.028099, 14.0], [89.023003, 75.0], [92.178299, 19.0], [96.958702, 374.0], [96.965103, 20.0], [101.023201, 83.0], [119.033897, 15.0], [163.060196, 14.0], [168.032593, 999.0], [169.036407, 41.0], [181.047501, 12.0], [181.070908, 597.0], [182.074799, 54.0], [183.075607, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 238.2257 Da; putative annotation: N/A; putative formula: C12H26N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.504000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:14051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324204", "EXTRACTSCAN": "2665", "SCANS": "2665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-d5a03291786386e32aab"}, "peaks": [[78.957497, 24.0], [116.970596, 39.0], [140.009995, 33.0], [141.014801, 11.0], [152.994003, 12.0], [196.035599, 18.0], [255.231094, 999.0], [256.23349, 26.0], [452.276306, 14.0], [690.503906, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 152.0107 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:10675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324205", "EXTRACTSCAN": "2666", "SCANS": "2666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2522900000-f3dc63d9db0e67e4fedf"}, "peaks": [[53.0028, 42.0], [59.012901, 50.0], [70.918297, 46.0], [74.204803, 41.0], [78.526497, 48.0], [86.989899, 45.0], [88.070198, 43.0], [88.283501, 49.0], [89.024002, 77.0], [108.131798, 48.0], [111.364403, 47.0], [112.5354, 51.0], [112.985603, 128.0], [118.305099, 48.0], [121.0299, 58.0], [121.703201, 50.0], [123.666702, 46.0], [128.552902, 50.0], [169.014099, 90.0], [180.278595, 48.0], [184.294601, 57.0], [185.559402, 58.0], [187.040207, 109.0], [188.269699, 47.0], [223.392197, 52.0], [253.620499, 48.0], [271.024994, 62.0], [299.019989, 296.0], [301.526398, 50.0], [313.144196, 115.0], [323.093414, 51.0], [331.154297, 229.0], [333.180389, 55.0], [403.8927, 49.0], [433.841187, 48.0], [457.486389, 52.0], [460.761292, 60.0], [467.806702, 52.0], [471.86731, 50.0], [493.207397, 999.0], [494.212097, 279.0], [544.90332, 59.0], [632.621521, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4a,6-Trimethyl-5-[(2,4,5-trihydroxy-3-methylidene-7-oxabicyclo[4.1.0]heptan-6-yl)methyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid (delta mass: 392.2187 Da; putative annotation: N/A; putative formula: C26H34O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.431000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_GA10_01_8207:scan:353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324206", "EXTRACTSCAN": "2667", "SCANS": "2667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0019000000-bc827c4011101866997d"}, "peaks": [[137.062897, 13.0], [221.151199, 17.0], [261.148712, 11.0], [271.172485, 14.0], [275.166107, 95.0], [293.187012, 22.0], [305.174591, 30.0], [311.200287, 33.0], [315.194794, 13.0], [333.170105, 28.0], [345.2117, 18.0], [355.189514, 52.0], [373.203491, 35.0], [391.213287, 999.0], [392.215607, 57.0], [409.225006, 16.0], [783.432129, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380676-01_C24H30O12_(1S,4aS,5R,7S)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2Z)-3-(4-hydroxyphenyl)acrylate (delta mass: 332.1813 Da; putative annotation: N/A; putative formula: C20H28O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_GA7_01_8204:scan:323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324207", "EXTRACTSCAN": "2668", "SCANS": "2668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900020000-d076de01b3a407d3805f"}, "peaks": [[113.026497, 10.0], [117.034302, 58.0], [119.049599, 186.0], [125.023399, 28.0], [139.040405, 51.0], [145.029404, 454.0], [146.030502, 11.0], [157.050797, 16.0], [161.046707, 20.0], [163.039795, 999.0], [164.040604, 13.0], [165.056396, 56.0], [183.068207, 42.0], [201.077103, 10.0], [329.097198, 13.0], [345.11731, 11.0], [509.166199, 475.0], [510.172791, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169148-03_C22H26O12_Benzoic acid, 4-hydroxy-, 1-(hexopyranosyloxy)-1,4a,5,7a-tetrahydro-4a-hydroxy-7-(hydroxymethyl)cyclopenta[c]pyran-5-yl ester (delta mass: 482.1494 Da; putative annotation: N/A; putative formula: C22H26N8O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "963.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_GE11_01_8234:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324208", "EXTRACTSCAN": "2669", "SCANS": "2669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0903200000-222861091eb48f2a890e"}, "peaks": [[93.032097, 75.0], [108.019302, 23.0], [111.043098, 45.0], [113.026001, 23.0], [119.036003, 23.0], [121.446198, 14.0], [136.014694, 137.0], [137.023804, 999.0], [138.023804, 39.0], [151.036407, 14.0], [161.024796, 17.0], [161.0448, 32.0], [163.038193, 21.0], [179.056396, 18.0], [181.047699, 51.0], [257.076202, 13.0], [301.071289, 480.0], [302.076202, 18.0], [343.111511, 19.0], [481.134491, 350.0], [482.141693, 36.0], [483.147003, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 342.1312 Da; putative annotation: N/A; putative formula: C16H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324209", "EXTRACTSCAN": "2670", "SCANS": "2670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-8901000000-afd093f5d21b3b9dd037"}, "peaks": [[51.829201, 69.0], [55.0368, 67.0], [56.2785, 63.0], [59.013901, 924.0], [68.575104, 64.0], [68.995796, 200.0], [71.013901, 441.0], [73.029503, 182.0], [78.958702, 79.0], [85.029404, 127.0], [87.045197, 96.0], [89.024498, 333.0], [91.458801, 99.0], [97.029602, 86.0], [101.024399, 331.0], [104.765999, 75.0], [112.985901, 105.0], [119.034897, 103.0], [135.082108, 74.0], [151.061707, 324.0], [153.092194, 999.0], [167.1082, 157.0], [175.061203, 76.0], [176.392197, 86.0], [179.056396, 109.0], [180.114105, 76.0], [195.102905, 324.0], [313.114594, 276.0], [368.695404, 98.0], [493.192993, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C - 40.0 eV (delta mass: 152.0107 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324210", "EXTRACTSCAN": "2671", "SCANS": "2671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-9600000000-4d72a6f830b426721866"}, "peaks": [[50.8535, 24.0], [58.576199, 23.0], [59.013901, 296.0], [71.013802, 284.0], [72.993103, 40.0], [78.959198, 79.0], [79.968102, 28.0], [82.484802, 29.0], [83.515404, 27.0], [84.763397, 25.0], [85.029701, 43.0], [85.182404, 31.0], [87.008797, 999.0], [87.901299, 28.0], [88.274696, 30.0], [89.424004, 27.0], [91.4589, 161.0], [91.464996, 66.0], [107.014, 43.0], [115.0037, 633.0], [121.019699, 40.0], [124.0168, 80.0], [125.023903, 68.0], [135.839493, 33.0], [175.024902, 820.0], [231.747101, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 46.6811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324211", "EXTRACTSCAN": "2672", "SCANS": "2672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003u-2497000000-5123006cc461874d7967"}, "peaks": [[59.012402, 176.0], [61.987, 12.0], [66.081299, 14.0], [71.012299, 50.0], [89.023201, 173.0], [101.023003, 62.0], [113.023201, 54.0], [119.033997, 84.0], [131.034195, 18.0], [141.016006, 109.0], [142.018799, 15.0], [143.033997, 52.0], [149.044495, 17.0], [161.0448, 68.0], [179.055603, 293.0], [229.195602, 11.0], [255.231995, 10.0], [277.218506, 11.0], [279.2323, 294.0], [280.237305, 44.0], [283.244385, 35.0], [283.265411, 992.0], [284.267395, 176.0], [305.251007, 15.0], [327.232391, 82.0], [328.237, 17.0], [341.10849, 999.0], [342.111694, 76.0], [387.257385, 19.0], [387.293213, 34.0], [387.3302, 18.0], [388.156494, 45.0], [388.253906, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 404.1685 Da; putative annotation: N/A; putative formula: C18H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:4731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324212", "EXTRACTSCAN": "2673", "SCANS": "2673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9750500000-88dc7f94485e73af80de"}, "peaks": [[57.033798, 13.0], [58.005299, 43.0], [59.013199, 260.0], [59.9846, 12.0], [71.013397, 402.0], [72.992699, 118.0], [82.983299, 10.0], [83.013496, 23.0], [85.029198, 69.0], [87.008499, 24.0], [89.0242, 392.0], [95.013901, 37.0], [99.045303, 100.0], [101.024498, 165.0], [111.045502, 17.0], [113.024399, 144.0], [119.035004, 161.0], [135.117493, 19.0], [138.031494, 10.0], [139.781693, 10.0], [139.804398, 11.0], [143.034897, 42.0], [149.024094, 23.0], [149.045593, 13.0], [161.045502, 51.0], [161.097504, 34.0], [164.048004, 46.0], [179.056396, 242.0], [179.070908, 13.0], [179.108002, 242.0], [201.495499, 11.0], [208.037796, 17.0], [223.0616, 34.0], [223.097702, 827.0], [241.072296, 36.0], [291.648499, 11.0], [303.886688, 11.0], [318.950195, 12.0], [359.170685, 26.0], [382.530304, 10.0], [403.163086, 999.0], [639.806396, 13.0], [687.80957, 14.0], [739.001709, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 402.1371 Da; putative annotation: N/A; putative formula: C20H26N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_78RZM_BESC-904-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run467:scan:5081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324213", "EXTRACTSCAN": "2674", "SCANS": "2674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-4409601000-494dcc9f2e5627fbb43c"}, "peaks": [[59.013302, 83.0], [71.013397, 104.0], [87.008499, 13.0], [89.0242, 270.0], [101.024399, 117.0], [113.024498, 64.0], [119.035004, 147.0], [131.034607, 15.0], [143.035294, 28.0], [149.045395, 15.0], [161.045593, 28.0], [179.056198, 105.0], [341.108795, 999.0], [401.130188, 707.0], [683.227112, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 402.1369 Da; putative annotation: N/A; putative formula: C27H18N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:5067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324214", "EXTRACTSCAN": "2675", "SCANS": "2675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9407000000-082682389c7580fe2c4a"}, "peaks": [[58.005299, 35.0], [59.0103, 20.0], [59.013199, 263.0], [71.013397, 347.0], [72.992599, 58.0], [83.013702, 12.0], [85.029099, 57.0], [87.008598, 32.0], [89.0242, 424.0], [95.014, 12.0], [101.024399, 227.0], [102.209297, 11.0], [113.024498, 130.0], [116.7873, 11.0], [119.035004, 145.0], [143.034302, 13.0], [161.045502, 11.0], [162.921402, 10.0], [179.055893, 40.0], [341.108795, 999.0], [401.129395, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 222.023 Da; putative annotation: N/A; putative formula: C6H11N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:10:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324215", "EXTRACTSCAN": "2676", "SCANS": "2676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0910000000-a9ef05cea2cbe7f596f4"}, "peaks": [[70.030098, 22.0], [78.793297, 12.0], [82.750603, 12.0], [95.025902, 20.0], [108.339897, 10.0], [111.021004, 39.0], [113.037003, 367.0], [114.020699, 160.0], [129.092194, 12.0], [131.0466, 999.0], [157.440308, 11.0], [173.054596, 28.0], [182.047607, 26.0], [183.050705, 23.0], [199.032593, 64.0], [203.217804, 13.0], [249.482407, 12.0], [285.081909, 253.0], [286.461487, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 172.0143 Da; putative annotation: N/A; putative formula: C4H5N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:4:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324216", "EXTRACTSCAN": "2677", "SCANS": "2677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9030000000-9530f1097b2bd5b4fbbb"}, "peaks": [[78.959503, 350.0], [96.970497, 999.0], [138.979996, 54.0], [168.9897, 30.0], [171.005295, 34.0], [198.999298, 29.0], [259.022797, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Pyrrole-3-propanoic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- (delta mass: 176.0421 Da; putative annotation: N/A; putative formula: C2N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060084:scan:1493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324217", "EXTRACTSCAN": "2678", "SCANS": "2678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0249000000-77b8ec17c456acf419cf"}, "peaks": [[131.471695, 14.0], [131.480804, 14.0], [131.485992, 10.0], [131.500504, 15.0], [131.5065, 16.0], [131.513596, 20.0], [175.024704, 146.0], [201.091797, 27.0], [215.1073, 18.0], [218.094696, 40.0], [233.117996, 208.0], [250.121002, 40.0], [259.097504, 13.0], [265.144409, 87.0], [277.108093, 106.0], [309.113586, 14.0], [309.134003, 999.0], [467.156586, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 27.0094 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "137.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324218", "EXTRACTSCAN": "2679", "SCANS": "2679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9800000000-d25cce140179d241333c"}, "peaks": [[77.012901, 39.0], [79.0159, 10.0], [79.028503, 15.0], [80.023903, 31.0], [81.044197, 26.0], [82.015701, 12.0], [82.028297, 66.0], [82.039497, 29.0], [83.023598, 64.0], [83.031601, 12.0], [91.028397, 11.0], [92.012604, 51.0], [92.023804, 14.0], [93.007797, 16.0], [93.032997, 999.0], [93.044601, 32.0], [94.028297, 53.0], [94.039703, 18.0], [95.012398, 20.0], [95.023598, 93.0], [96.007599, 186.0], [96.018501, 17.0], [97.026604, 94.0], [106.039497, 15.0], [107.023697, 43.0], [107.034897, 34.0], [107.042801, 30.0], [108.019402, 21.0], [108.044098, 17.0], [109.027802, 20.0], [109.039299, 90.0], [109.047401, 97.0], [110.023399, 79.0], [110.0345, 232.0], [110.042603, 66.0], [119.023598, 268.0], [119.0345, 19.0], [119.042999, 17.0], [122.035103, 16.0], [136.014893, 26.0], [137.022995, 459.0], [137.034195, 219.0], [137.045105, 52.0], [137.053894, 21.0], [137.070404, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:27_0_M_Control_OBA_C3_Neg:scan:2540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324219", "EXTRACTSCAN": "2680", "SCANS": "2680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0049000000-d660321b3ace7768e44e"}, "peaks": [[85.027802, 15.0], [87.043503, 78.0], [171.101303, 12.0], [201.112305, 80.0], [223.169907, 281.0], [235.170303, 29.0], [275.202515, 34.0], [293.212402, 60.0], [309.206299, 13.0], [311.2229, 999.0], [347.186096, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucobrassicanapin (delta mass: 404.0862 Da; putative annotation: N/A; putative formula: C10H22N4O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-10-ESIneg_01_30834:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324220", "EXTRACTSCAN": "2681", "SCANS": "2681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2009000000-c34f918776ac04e69300"}, "peaks": [[74.990097, 43.0], [79.957298, 12.0], [95.9515, 61.0], [96.959702, 189.0], [97.948898, 10.0], [144.0495, 15.0], [259.014008, 22.0], [386.058899, 999.0], [387.06189, 152.0], [388.058105, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 206.0938 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:11337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324221", "EXTRACTSCAN": "2682", "SCANS": "2682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5549100000-89e00bb09db224ab1c5b"}, "peaks": [[53.897099, 33.0], [55.037998, 33.0], [59.013199, 41.0], [60.6091, 36.0], [66.271698, 36.0], [68.283798, 39.0], [74.152199, 43.0], [83.049797, 221.0], [84.705399, 47.0], [86.241898, 39.0], [87.566498, 51.0], [90.197403, 43.0], [93.034302, 106.0], [94.967598, 41.0], [100.184196, 40.0], [109.029503, 43.0], [112.985603, 60.0], [117.028297, 43.0], [120.9506, 53.0], [121.029602, 207.0], [140.665894, 37.0], [141.7966, 36.0], [189.092194, 138.0], [190.095596, 49.0], [203.107697, 66.0], [205.087006, 432.0], [206.090607, 79.0], [311.128998, 999.0], [312.132202, 224.0], [391.094208, 44.0], [408.709686, 60.0], [427.434387, 43.0], [451.90329, 47.0], [457.8573, 50.0], [465.355194, 43.0], [527.752686, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 430.1836 Da; putative annotation: N/A; putative formula: C18H26N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:4739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324222", "EXTRACTSCAN": "2683", "SCANS": "2683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-7591500100-9c19ef3899cff8e2778c"}, "peaks": [[57.033798, 13.0], [58.005402, 58.0], [59.013199, 297.0], [59.984501, 13.0], [71.013397, 384.0], [72.992699, 68.0], [83.0131, 16.0], [85.029198, 100.0], [87.0084, 40.0], [89.0242, 442.0], [95.013702, 42.0], [99.045097, 97.0], [101.017998, 11.0], [101.024498, 197.0], [113.024597, 152.0], [119.035004, 176.0], [131.034607, 20.0], [143.0345, 31.0], [149.045807, 13.0], [150.068405, 15.0], [151.003799, 49.0], [161.045593, 63.0], [161.133606, 98.0], [179.056305, 258.0], [187.113403, 20.0], [199.039993, 15.0], [205.123398, 329.0], [205.142807, 16.0], [215.035797, 11.0], [227.034607, 23.0], [243.0298, 22.0], [249.113297, 582.0], [255.030197, 33.0], [271.024902, 387.0], [299.019806, 455.0], [300.027313, 61.0], [301.035614, 92.0], [385.187286, 77.0], [429.176697, 999.0], [462.082886, 24.0], [463.088409, 16.0], [609.146606, 102.0], [771.200012, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FA 18:1+3O (delta mass: 330.2407 Da; putative annotation: N/A; putative formula: C18H34O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.474000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F6:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324223", "EXTRACTSCAN": "2684", "SCANS": "2684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0029000000-b34002af9e53b0784f68"}, "peaks": [[99.081398, 16.0], [171.102493, 45.0], [183.138397, 22.0], [211.134003, 167.0], [229.144608, 123.0], [329.233612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 589.5462 Da; putative annotation: N/A; putative formula: C39H67N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "768.602000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098488_n:scan:3311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324224", "EXTRACTSCAN": "2685", "SCANS": "2685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9600010000-e87a794850dd37eaa699"}, "peaks": [[52.612999, 256.0], [59.012299, 960.0], [65.383598, 287.0], [65.989799, 312.0], [70.961601, 248.0], [71.012398, 624.0], [82.290001, 308.0], [89.023003, 999.0], [100.118202, 301.0], [101.022499, 331.0], [113.023003, 342.0], [113.806099, 315.0], [119.033501, 533.0], [130.852295, 266.0], [148.046402, 350.0], [166.740005, 352.0], [177.846298, 294.0], [281.284912, 368.0], [588.535889, 643.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,3`-Biphenol (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:311_1mgmL_neg:scan:1052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324225", "EXTRACTSCAN": "2686", "SCANS": "2686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0930000000-ec7a820a335bc619e874"}, "peaks": [[141.127396, 19.0], [157.064804, 12.0], [167.106903, 22.0], [184.052094, 20.0], [185.060196, 999.0], [185.117096, 16.0], [211.097, 21.0], [221.967804, 11.0], [229.0504, 289.0], [229.106796, 46.0], [229.144806, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (Z)-9,12,13-Trihydroxyoctadec-15-enoic acid (delta mass: 330.2412 Da; putative annotation: N/A; putative formula: C19H38S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.474000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:1796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324226", "EXTRACTSCAN": "2687", "SCANS": "2687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0319000000-9f0ceb1572b72a7c324e"}, "peaks": [[99.080498, 28.0], [127.111801, 24.0], [139.112, 93.0], [157.122696, 19.0], [171.101898, 290.0], [183.138199, 10.0], [211.133606, 84.0], [229.143997, 65.0], [293.212097, 13.0], [311.221588, 12.0], [329.233398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 192.0791 Da; putative annotation: N/A; putative formula: C11H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098335_n:scan:766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324227", "EXTRACTSCAN": "2688", "SCANS": "2688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9601000000-70760263643cf47f1508"}, "peaks": [[59.012501, 769.0], [70.404701, 149.0], [71.012299, 469.0], [82.5532, 158.0], [85.028198, 418.0], [89.023003, 999.0], [101.023201, 357.0], [108.3657, 145.0], [111.482903, 147.0], [113.023399, 268.0], [123.308601, 167.0], [133.217606, 196.0], [147.098999, 140.0], [156.383896, 172.0], [184.867905, 166.0], [191.071304, 404.0], [200.136703, 189.0], [323.419403, 189.0], [324.493591, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 334.0992 Da; putative annotation: N/A; putative formula: C24H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "640.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_3:scan:3751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324228", "EXTRACTSCAN": "2689", "SCANS": "2689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2c-1974000000-52feeffd893477822af7"}, "peaks": [[72.048203, 38.0], [74.023499, 80.0], [85.461304, 29.0], [85.610603, 26.0], [86.023102, 63.0], [92.507797, 24.0], [107.286697, 26.0], [128.034607, 518.0], [143.0448, 744.0], [145.060303, 29.0], [146.044693, 78.0], [152.170395, 26.0], [153.066406, 43.0], [160.006104, 325.0], [167.045395, 32.0], [177.033295, 119.0], [179.0448, 217.0], [185.055405, 39.0], [197.056198, 66.0], [210.087097, 292.0], [218.028595, 25.0], [228.099304, 29.0], [254.078094, 443.0], [255.114807, 133.0], [272.088104, 605.0], [273.087006, 33.0], [288.067291, 172.0], [296.507202, 28.0], [306.079193, 999.0], [307.077393, 74.0], [325.723999, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 333.9803 Da; putative annotation: N/A; putative formula: C15H12OP2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 15 eV:scan:207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324229", "EXTRACTSCAN": "2690", "SCANS": "2690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-42a4800ea3d4d35b22dd"}, "peaks": [[85.028702, 37.0], [111.007698, 519.0], [112.011803, 28.0], [117.0187, 65.0], [129.018295, 71.0], [154.997192, 225.0], [156.000793, 12.0], [173.007797, 721.0], [174.011795, 48.0], [175.012802, 12.0], [189.979095, 11.0], [190.981995, 16.0], [191.018295, 999.0], [191.054596, 640.0], [192.021805, 71.0], [192.057907, 59.0], [193.023605, 27.0], [193.063705, 17.0], [194.9599, 14.0], [195.0513, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 94.0172 Da; putative annotation: N/A; putative formula: C4H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324230", "EXTRACTSCAN": "2691", "SCANS": "2691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9601000000-477cd20b00b93e6f2cc1"}, "peaks": [[57.0345, 131.0], [59.013802, 702.0], [69.034698, 112.0], [71.014, 592.0], [72.993202, 455.0], [73.029602, 394.0], [75.008904, 383.0], [78.959099, 148.0], [80.965401, 95.0], [81.034599, 135.0], [83.014, 171.0], [85.029602, 746.0], [87.008904, 583.0], [89.024597, 263.0], [95.014099, 101.0], [96.960197, 287.0], [97.029503, 170.0], [99.008904, 423.0], [99.045197, 158.0], [100.040604, 196.0], [101.024597, 395.0], [103.003998, 129.0], [109.029701, 100.0], [111.008797, 203.0], [111.045403, 113.0], [112.040604, 105.0], [113.024597, 999.0], [115.040398, 153.0], [117.019501, 86.0], [124.040497, 129.0], [125.024696, 113.0], [125.060997, 83.0], [126.056099, 85.0], [127.040199, 197.0], [129.019501, 238.0], [138.056305, 83.0], [139.040405, 112.0], [143.035202, 323.0], [149.061295, 84.0], [163.076797, 92.0], [189.092102, 130.0], [193.071701, 150.0], [217.915207, 99.0], [233.118607, 104.0], [295.119385, 89.0], [339.072906, 87.0], [339.105713, 140.0], [383.063507, 172.0], [383.099304, 482.0], [383.123505, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Glu (delta mass: 342.1146 Da; putative annotation: N/A; putative formula: C19H15N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_28_EMR_04_N-4_EV_Hilic_neg-EMR_04_N-4_EV:scan:1952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324231", "EXTRACTSCAN": "2692", "SCANS": "2692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0190020000-7bf9ebbd47b9559e58d4"}, "peaks": [[118.053101, 35.0], [128.033997, 82.0], [141.064499, 19.0], [185.056595, 73.0], [185.098999, 15.0], [203.066406, 46.0], [229.084106, 89.0], [247.093307, 999.0], [352.853088, 40.0], [480.983093, 18.0], [516.798584, 61.0], [534.819397, 12.0], [588.954712, 58.0], [589.224609, 39.0], [589.243713, 91.0], [589.26947, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 479.9393 Da; putative annotation: N/A; putative formula: C20H17PS6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.942000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324232", "EXTRACTSCAN": "2693", "SCANS": "2693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-5390100000-fcb3984af1dfa7d2f71e"}, "peaks": [[79.956802, 488.0], [80.9646, 352.0], [92.050301, 12.0], [92.079498, 28.0], [92.086197, 41.0], [103.919998, 14.0], [104.927902, 69.0], [123.045097, 33.0], [131.037598, 15.0], [132.045395, 122.0], [135.044205, 10.0], [152.895004, 300.0], [196.044006, 11.0], [203.001495, 52.0], [203.975006, 17.0], [212.002197, 999.0], [213.005295, 93.0], [213.997894, 38.0], [221.985901, 70.0], [223.061203, 13.0], [267.937897, 90.0], [276.001587, 34.0], [283.931885, 130.0], [398.973511, 69.0], [462.968414, 31.0], [478.932007, 97.0], [479.934387, 17.0], [496.940399, 72.0], [611.984009, 47.0], [612.987488, 14.0], [691.94397, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 236.0902 Da; putative annotation: N/A; putative formula: C12H17N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098381_n:scan:759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324233", "EXTRACTSCAN": "2694", "SCANS": "2694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-73c4daf2b6bdaed47c32"}, "peaks": [[59.012402, 26.0], [60.009499, 14.0], [62.198399, 11.0], [65.6091, 12.0], [69.449898, 14.0], [77.294998, 14.0], [79.396202, 12.0], [80.500298, 13.0], [85.064301, 16.0], [89.023003, 13.0], [91.863899, 16.0], [113.887199, 15.0], [114.401604, 16.0], [123.007797, 21.0], [131.070007, 89.0], [138.030899, 82.0], [153.054703, 85.0], [166.997498, 22.0], [182.021194, 308.0], [197.044907, 999.0], [201.076706, 16.0], [297.331299, 16.0], [433.13269, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of biotin (delta mass: 185.0701 Da; putative annotation: N/A; putative formula: C9H7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_F_NEG:scan:2011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324234", "EXTRACTSCAN": "2695", "SCANS": "2695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-5bf3c776fdb42e538d5a"}, "peaks": [[80.617401, 12.0], [83.613503, 10.0], [100.041298, 12.0], [112.040802, 157.0], [162.840302, 11.0], [165.103699, 11.0], [166.087906, 59.0], [199.091797, 21.0], [200.076096, 121.0], [209.094406, 33.0], [243.049194, 24.0], [243.081802, 999.0], [247.893799, 13.0], [324.141693, 15.0], [326.12149, 11.0], [344.36969, 11.0], [370.233185, 56.0], [428.148987, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gluconapin (delta mass: 395.0332 Da; putative annotation: N/A; putative formula: C18H13N5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:1309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324235", "EXTRACTSCAN": "2696", "SCANS": "2696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9008000000-737935124be46c42b824"}, "peaks": [[74.989502, 50.0], [74.990097, 93.0], [74.9907, 129.0], [74.991402, 106.0], [74.991997, 64.0], [74.992599, 25.0], [79.956497, 40.0], [79.957199, 57.0], [79.957901, 49.0], [79.958504, 29.0], [95.949997, 39.0], [95.950897, 81.0], [95.951797, 126.0], [95.952599, 125.0], [95.953499, 81.0], [95.954399, 39.0], [96.9561, 26.0], [96.957001, 95.0], [96.957901, 312.0], [96.958801, 573.0], [96.959801, 811.0], [96.960701, 705.0], [96.961601, 431.0], [96.962502, 178.0], [96.963402, 50.0], [130.031906, 26.0], [130.033401, 29.0], [195.030106, 23.0], [195.0327, 33.0], [195.035294, 29.0], [259.009888, 36.0], [259.013885, 40.0], [259.017792, 28.0], [372.014191, 33.0], [372.020996, 117.0], [372.027802, 386.0], [372.034607, 709.0], [372.041412, 999.0], [372.048187, 861.0], [372.054993, 523.0], [372.061798, 211.0], [372.068604, 59.0], [373.03009, 32.0], [373.036896, 59.0], [373.043793, 85.0], [373.050598, 75.0], [373.057404, 46.0], [404.621399, 23.0], [404.629211, 35.0], [404.636902, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU026052 Sulisobenzone|5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:6718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324236", "EXTRACTSCAN": "2697", "SCANS": "2697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0029000000-2b0b299b0275756ec16b"}, "peaks": [[79.957298, 50.0], [83.050003, 22.0], [111.081596, 21.0], [145.0298, 14.0], [145.050598, 18.0], [151.123306, 10.0], [173.081802, 21.0], [211.041107, 11.0], [227.071701, 114.0], [228.042892, 50.0], [228.981598, 27.0], [264.009491, 14.0], [290.997101, 33.0], [292.005005, 19.0], [307.028595, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324237", "EXTRACTSCAN": "2698", "SCANS": "2698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-63aed3e3eab67e8800de"}, "peaks": [[51.1366, 15.0], [58.164001, 14.0], [61.005798, 13.0], [66.0513, 15.0], [75.007599, 84.0], [79.770203, 14.0], [80.3685, 15.0], [82.225098, 14.0], [84.630402, 14.0], [87.007698, 17.0], [97.4813, 15.0], [99.007698, 14.0], [99.059601, 12.0], [101.809196, 12.0], [105.018097, 73.0], [106.142403, 13.0], [111.314697, 15.0], [126.987801, 18.0], [129.018494, 28.0], [135.0289, 76.0], [142.982498, 16.0], [147.029205, 24.0], [154.983093, 28.0], [165.039505, 999.0], [175.674194, 16.0], [182.205002, 15.0], [184.993607, 28.0], [185.185303, 15.0], [215.003906, 21.0], [225.466599, 16.0], [231.514603, 14.0], [233.015106, 40.0], [233.153702, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 42.0115 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:31_b1t3_wt:scan:2804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324238", "EXTRACTSCAN": "2699", "SCANS": "2699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-50e40d60e94e63c78be6"}, "peaks": [[54.798401, 12.0], [65.049103, 14.0], [67.019203, 11.0], [72.064598, 12.0], [86.655403, 13.0], [112.563797, 11.0], [116.049599, 23.0], [163.672699, 13.0], [214.075195, 27.0], [227.119705, 97.0], [229.098297, 999.0], [230.8396, 21.0], [253.144302, 18.0], [271.109711, 200.0], [271.141998, 20.0], [271.157593, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T3-2-E190_IR002_223:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324239", "EXTRACTSCAN": "2700", "SCANS": "2700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0019000000-9b83747433ccaefec1ee"}, "peaks": [[99.080002, 28.0], [127.111397, 12.0], [171.101593, 30.0], [183.138, 35.0], [211.133499, 142.0], [229.143997, 82.0], [327.21759, 79.0], [329.233398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 182.0795 Da; putative annotation: N/A; putative formula: C7H10N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324240", "EXTRACTSCAN": "2701", "SCANS": "2701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8907000000-c9d4579e271fa1852cfd"}, "peaks": [[51.829201, 13.0], [58.835701, 12.0], [59.012501, 120.0], [60.129601, 12.0], [64.219597, 12.0], [71.012497, 346.0], [72.991699, 43.0], [85.028, 32.0], [87.007202, 47.0], [88.401199, 17.0], [89.023102, 556.0], [101.023201, 274.0], [113.023399, 132.0], [116.927299, 48.0], [119.033798, 186.0], [131.034103, 37.0], [143.033798, 70.0], [149.044693, 24.0], [153.055496, 14.0], [158.250504, 15.0], [161.044601, 76.0], [179.055298, 297.0], [181.014801, 13.0], [181.071106, 84.0], [182.110001, 15.0], [191.054993, 34.0], [283.644501, 14.0], [302.838409, 16.0], [315.107391, 29.0], [341.109009, 999.0], [356.592804, 19.0], [371.248688, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrocidine B (delta mass: 37.974 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:19890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324241", "EXTRACTSCAN": "2702", "SCANS": "2702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-0168900000-d5f414a99af9fb1357b6"}, "peaks": [[93.038101, 25.0], [147.042694, 47.0], [149.104095, 32.0], [189.055603, 160.0], [247.122299, 41.0], [255.221603, 83.0], [279.236206, 670.0], [280.230988, 217.0], [292.197601, 88.0], [297.260803, 134.0], [309.210999, 91.0], [351.228088, 145.0], [376.225708, 151.0], [393.237305, 487.0], [394.240387, 694.0], [445.275787, 382.0], [482.388397, 85.0], [488.280914, 999.0], [490.293701, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 290.2239 Da; putative annotation: N/A; putative formula: C13H31N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:7856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324242", "EXTRACTSCAN": "2703", "SCANS": "2703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900200000-228f7ee471c68c99e17c"}, "peaks": [[71.048599, 15.0], [108.019798, 11.0], [121.028297, 36.0], [122.0364, 44.0], [123.035103, 12.0], [123.0438, 192.0], [135.043793, 24.0], [149.0233, 100.0], [150.0186, 14.0], [150.031006, 481.0], [151.038803, 999.0], [152.042297, 15.0], [154.025894, 12.0], [163.039307, 19.0], [164.046906, 12.0], [165.040298, 10.0], [165.054504, 278.0], [235.1698, 62.0], [275.200806, 50.0], [293.211395, 94.0], [427.248413, 557.0], [428.252686, 21.0], [459.271301, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Warfarin (delta mass: 135.9742 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE45:scan:4735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324243", "EXTRACTSCAN": "2704", "SCANS": "2704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-9872100000-5b3e1f8201ad230ebfa9"}, "peaks": [[50.723, 84.0], [51.1828, 83.0], [54.137299, 81.0], [54.1506, 78.0], [55.429798, 80.0], [57.034, 173.0], [57.0387, 81.0], [57.049599, 77.0], [58.381001, 95.0], [60.1908, 102.0], [69.4114, 80.0], [70.487396, 73.0], [70.745399, 78.0], [80.337303, 85.0], [80.883102, 79.0], [88.170502, 81.0], [93.9011, 82.0], [102.956802, 143.0], [117.034698, 117.0], [117.882301, 81.0], [161.0242, 976.0], [178.128403, 77.0], [211.423096, 121.0], [223.885895, 87.0], [250.063507, 999.0], [281.508392, 82.0], [307.096588, 251.0], [343.00061, 84.0], [430.281097, 84.0], [436.345886, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 16.0054 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:3709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324244", "EXTRACTSCAN": "2705", "SCANS": "2705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600000000-bee31a228b5788a6280a"}, "peaks": [[55.017899, 15.0], [57.033501, 52.0], [59.012798, 83.0], [68.994698, 21.0], [71.012703, 83.0], [72.991997, 25.0], [78.8423, 11.0], [83.023903, 19.0], [84.020599, 14.0], [85.028397, 999.0], [86.131599, 10.0], [87.007599, 20.0], [89.0233, 61.0], [92.029701, 11.0], [92.695099, 15.0], [96.959099, 55.0], [99.007599, 13.0], [103.002502, 25.0], [112.984802, 51.0], [115.002602, 13.0], [118.941002, 45.0], [129.018204, 89.0], [133.013199, 125.0], [133.465393, 13.0], [147.028793, 58.0], [154.861893, 10.0], [160.750107, 10.0], [162.954697, 20.0], [165.604004, 13.0], [171.831802, 11.0], [173.008301, 18.0], [180.965195, 45.0], [182.056107, 16.0], [191.018997, 475.0], [191.729507, 11.0], [205.313995, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Malic acid (delta mass: 177.9852 Da; putative annotation: N/A; putative formula: C7H4N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:5034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324245", "EXTRACTSCAN": "2706", "SCANS": "2706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-2900000000-15d226914c02220b0af5"}, "peaks": [[71.013397, 197.0], [72.992699, 88.0], [89.0243, 31.0], [94.980499, 19.0], [96.976196, 79.0], [115.003601, 581.0], [129.754593, 10.0], [130.980896, 10.0], [133.014297, 999.0], [136.985794, 22.0], [173.080002, 11.0], [174.970306, 30.0], [176.967102, 16.0], [183.012299, 33.0], [194.976501, 13.0], [250.978699, 18.0], [290.982605, 20.0], [310.995514, 85.0], [311.096802, 13.0], [311.168091, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 391.1871 Da; putative annotation: N/A; putative formula: C16H30N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:3948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324246", "EXTRACTSCAN": "2707", "SCANS": "2707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-4930000000-06fcbb8b05603e34a347"}, "peaks": [[58.005501, 16.0], [59.013199, 158.0], [71.013298, 255.0], [72.992599, 35.0], [85.029198, 37.0], [87.008598, 18.0], [89.0242, 313.0], [101.024399, 122.0], [113.024498, 97.0], [119.034897, 114.0], [121.029602, 28.0], [122.085503, 999.0], [123.045097, 34.0], [143.035202, 21.0], [161.0457, 33.0], [179.056107, 248.0], [285.097992, 672.0], [323.098297, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 454.1093 Da; putative annotation: N/A; putative formula: C17H22N6O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324247", "EXTRACTSCAN": "2708", "SCANS": "2708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4920120000-5d78ffefacf5fb35cc6c"}, "peaks": [[52.512199, 118.0], [55.850201, 127.0], [67.586899, 162.0], [67.865997, 148.0], [95.538902, 142.0], [122.035896, 171.0], [123.043297, 390.0], [151.038895, 999.0], [201.218201, 154.0], [258.654694, 148.0], [285.131195, 184.0], [460.262299, 188.0], [504.444214, 146.0], [550.080872, 152.0], [555.172913, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 474.3351 Da; putative annotation: N/A; putative formula: C30H50S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:6389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324248", "EXTRACTSCAN": "2709", "SCANS": "2709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-7903000000-fb48ca7fe48dda5a672a"}, "peaks": [[50.638401, 34.0], [50.917702, 34.0], [52.410198, 29.0], [59.012501, 160.0], [69.3022, 102.0], [69.306503, 175.0], [71.012497, 296.0], [78.957802, 40.0], [81.033302, 78.0], [89.023102, 103.0], [90.790802, 35.0], [96.777901, 85.0], [96.783997, 31.0], [97.064598, 59.0], [101.023102, 179.0], [111.824303, 35.0], [137.095795, 102.0], [137.236206, 39.0], [149.705597, 42.0], [151.059906, 999.0], [169.5495, 37.0], [195.816299, 36.0], [293.212585, 42.0], [311.222504, 473.0], [313.144196, 132.0], [457.726013, 35.0], [554.770325, 40.0], [625.383606, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 269.2351 Da; putative annotation: N/A; putative formula: C16H31NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "610.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:4953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324249", "EXTRACTSCAN": "2710", "SCANS": "2710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-8930100000-cf2dee784d14ff1efb81"}, "peaks": [[59.009998, 30.0], [59.013802, 782.0], [71.013802, 691.0], [73.029503, 156.0], [81.0345, 18.0], [83.013901, 25.0], [85.029503, 106.0], [87.008904, 50.0], [89.017197, 22.0], [89.018799, 15.0], [89.024399, 999.0], [89.031799, 22.0], [90.056198, 16.0], [95.013901, 28.0], [97.0299, 42.0], [99.008904, 36.0], [101.015602, 26.0], [101.018204, 12.0], [101.024399, 992.0], [111.008904, 26.0], [113.024399, 398.0], [115.902901, 14.0], [119.035004, 469.0], [125.024498, 111.0], [131.035004, 114.0], [141.019394, 21.0], [141.181793, 14.0], [143.035004, 181.0], [149.045593, 30.0], [159.030304, 33.0], [161.045593, 393.0], [175.579803, 15.0], [179.055893, 452.0], [179.075195, 26.0], [195.174393, 17.0], [213.185593, 87.0], [221.066696, 327.0], [233.066498, 31.0], [238.2173, 46.0], [245.067505, 57.0], [254.214096, 32.0], [255.577499, 13.0], [263.076813, 98.0], [273.782288, 16.0], [286.196808, 24.0], [286.238586, 654.0], [323.098694, 37.0], [444.630493, 14.0], [448.29071, 515.0], [610.343018, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 168.0017 Da; putative annotation: N/A; putative formula: C2H4N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:9:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324250", "EXTRACTSCAN": "2711", "SCANS": "2711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0590000000-40dcd40bf7f3a1e1070a"}, "peaks": [[70.0289, 26.0], [71.049004, 27.0], [71.743401, 12.0], [77.680199, 11.0], [78.403603, 11.0], [87.055603, 29.0], [88.575401, 13.0], [128.016907, 30.0], [130.032806, 95.0], [130.086807, 15.0], [146.081604, 613.0], [147.058899, 59.0], [185.130005, 11.0], [201.984406, 10.0], [203.046295, 11.0], [217.1194, 229.0], [275.107605, 109.0], [277.123291, 999.0], [277.856598, 11.0], [309.09671, 22.0], [354.300507, 13.0], [398.426605, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 156.0786 Da; putative annotation: N/A; putative formula: C8H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324251", "EXTRACTSCAN": "2712", "SCANS": "2712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9753000000-91d0f2fbb78f39e864f6"}, "peaks": [[59.012199, 29.0], [59.013699, 999.0], [64.468201, 24.0], [65.414398, 25.0], [71.013802, 296.0], [72.992996, 38.0], [73.029503, 30.0], [76.4981, 23.0], [85.029404, 93.0], [87.008904, 29.0], [89.024399, 384.0], [93.070999, 426.0], [95.014, 37.0], [96.969803, 37.0], [99.008797, 33.0], [101.024498, 154.0], [111.045197, 48.0], [111.081596, 60.0], [112.9879, 42.0], [113.024498, 144.0], [119.035103, 226.0], [137.024506, 78.0], [138.056, 39.0], [143.035294, 36.0], [144.288696, 27.0], [153.055801, 49.0], [155.071503, 276.0], [161.0457, 63.0], [167.071396, 78.0], [173.009094, 67.0], [173.497894, 75.0], [174.016998, 428.0], [175.024994, 29.0], [177.019608, 41.0], [179.034897, 23.0], [179.056107, 121.0], [201.070496, 24.0], [202.044296, 60.0], [202.078796, 961.0], [202.101196, 100.0], [211.061096, 102.0], [240.959702, 25.0], [249.792007, 26.0], [271.082489, 121.0], [299.077515, 112.0], [335.134888, 837.0], [335.170288, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.3671 Da; putative annotation: N/A; putative formula: C28H49N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098381_n:scan:2564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324252", "EXTRACTSCAN": "2713", "SCANS": "2713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9510000000-3cf2066372cdaa9ca126"}, "peaks": [[56.48, 63.0], [56.591099, 58.0], [58.240101, 72.0], [59.009602, 80.0], [59.012402, 942.0], [59.346901, 68.0], [61.663101, 52.0], [63.336601, 55.0], [64.307404, 54.0], [64.570198, 51.0], [71.012398, 594.0], [71.248001, 68.0], [72.991699, 659.0], [73.953697, 55.0], [77.403503, 68.0], [84.423599, 60.0], [85.027802, 117.0], [89.023003, 999.0], [92.555298, 70.0], [101.023201, 500.0], [105.017799, 203.0], [112.9842, 212.0], [113.023102, 218.0], [119.033897, 448.0], [143.034897, 82.0], [161.008301, 289.0], [171.1017, 70.0], [179.055206, 263.0], [181.260193, 63.0], [215.419098, 73.0], [291.197693, 250.0], [295.228088, 184.0], [297.245911, 121.0], [297.562103, 73.0], [309.207703, 143.0], [311.224396, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 266.1516 Da; putative annotation: N/A; putative formula: C15H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:4497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324253", "EXTRACTSCAN": "2714", "SCANS": "2714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-9340701000-39f544712116937efd0e"}, "peaks": [[50.959202, 24.0], [51.698502, 28.0], [52.4757, 24.0], [57.516399, 29.0], [58.005402, 36.0], [59.0131, 253.0], [71.013397, 346.0], [72.992599, 77.0], [73.030197, 28.0], [80.371597, 29.0], [85.029099, 107.0], [86.025299, 31.0], [86.649902, 32.0], [89.024101, 257.0], [95.013199, 30.0], [99.045197, 102.0], [100.227798, 37.0], [101.024597, 131.0], [110.854202, 32.0], [113.024597, 167.0], [119.035004, 104.0], [129.455505, 35.0], [221.1539, 159.0], [265.144501, 541.0], [290.86969, 36.0], [307.15451, 36.0], [427.195801, 134.0], [445.208405, 999.0], [570.391479, 41.0], [607.259521, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 144.043 Da; putative annotation: Massbank:PR309125 Hydroxymethylglutaric acid; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD24_A_Cellulomonas_sp_URHD0024______Run55:scan:3431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324254", "EXTRACTSCAN": "2715", "SCANS": "2715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9600000000-b8a44768418d8e0b41d9"}, "peaks": [[57.033298, 367.0], [57.888, 76.0], [59.012501, 385.0], [66.661003, 79.0], [71.012398, 360.0], [73.027901, 113.0], [89.023102, 513.0], [90.866203, 95.0], [99.043602, 374.0], [101.0233, 206.0], [111.443001, 91.0], [113.023201, 190.0], [118.485497, 81.0], [161.044693, 999.0], [179.055496, 193.0], [252.563705, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin E1 (delta mass: 336.2319 Da; putative annotation: Prostaglandin E1; putative formula: C20H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324255", "EXTRACTSCAN": "2716", "SCANS": "2716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0179000000-d9aab340b2643439a0c5"}, "peaks": [[109.066002, 24.0], [113.097397, 35.0], [123.081802, 15.0], [137.097305, 47.0], [177.128906, 15.0], [185.1185, 16.0], [191.144501, 79.0], [209.118805, 46.0], [217.123596, 13.0], [219.175797, 52.0], [221.118698, 65.0], [223.134293, 52.0], [235.134399, 411.0], [273.222992, 326.0], [275.202606, 16.0], [297.152313, 10.0], [299.202393, 18.0], [317.213013, 999.0], [335.223694, 240.0], [353.234314, 56.0], [653.44458, 24.0], [671.452576, 14.0], [689.463684, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 116.0483 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324256", "EXTRACTSCAN": "2717", "SCANS": "2717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9400000000-77dce5e4a99d00df8daf"}, "peaks": [[55.019402, 40.0], [55.029598, 16.0], [57.037498, 104.0], [58.8344, 57.0], [59.0168, 999.0], [59.0504, 62.0], [59.061501, 30.0], [69.037498, 81.0], [71.016098, 267.0], [71.032501, 18.0], [71.036499, 12.0], [71.058403, 30.0], [72.020699, 49.0], [73.001198, 37.0], [73.030197, 49.0], [78.960602, 124.0], [83.016098, 49.0], [85.0299, 195.0], [87.009804, 64.0], [87.045601, 321.0], [87.060699, 11.0], [87.066498, 20.0], [89.026703, 304.0], [95.014099, 35.0], [97.004402, 102.0], [97.029602, 35.0], [97.999298, 14.0], [98.947098, 14.0], [101.022499, 105.0], [110.984299, 155.0], [113.0233, 57.0], [115.040001, 210.0], [116.045998, 31.0], [119.033997, 47.0], [124.001701, 32.0], [126.020302, 68.0], [128.037094, 134.0], [133.049103, 493.0], [133.065506, 34.0], [134.056396, 75.0], [175.061096, 19.0], [185.018494, 39.0], [295.114288, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 162.0546 Da; putative annotation: Glucose; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:5683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324257", "EXTRACTSCAN": "2718", "SCANS": "2718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9600000000-6db1881e44f723dbbeaf"}, "peaks": [[57.033901, 110.0], [59.012501, 126.0], [59.012901, 218.0], [59.013302, 283.0], [59.013802, 217.0], [59.014198, 123.0], [71.012299, 286.0], [71.012802, 533.0], [71.013397, 757.0], [71.014, 658.0], [71.014503, 399.0], [71.015099, 160.0], [72.991402, 326.0], [72.991997, 655.0], [72.992599, 999.0], [72.993103, 967.0], [72.993698, 612.0], [72.994301, 282.0], [85.027603, 167.0], [85.028297, 347.0], [85.029099, 533.0], [85.0298, 515.0], [85.030602, 326.0], [85.031303, 149.0], [89.023804, 151.0], [89.024597, 161.0], [89.025398, 107.0], [95.013702, 128.0], [95.014603, 108.0], [101.023697, 158.0], [101.024597, 181.0], [101.025597, 126.0], [103.002403, 116.0], [103.003304, 176.0], [103.004303, 164.0], [113.021599, 186.0], [113.022697, 400.0], [113.023804, 631.0], [113.025002, 645.0], [113.0261, 420.0], [113.027298, 205.0], [131.034103, 142.0], [131.035599, 153.0], [193.028107, 184.0], [193.030594, 492.0], [193.033203, 824.0], [193.035706, 975.0], [193.0383, 702.0], [193.040802, 388.0], [193.043396, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 196.0348 Da; putative annotation: 4-(3,4-Difluorophenyl)-4-oxobutanoic acid; putative formula: C10H6F2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-3-E036_IR002__236:scan:4739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324258", "EXTRACTSCAN": "2719", "SCANS": "2719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xu-6901000000-8d9e5fa12ef59f16c752"}, "peaks": [[65.899399, 17.0], [71.0121, 19.0], [73.027901, 222.0], [75.664497, 19.0], [77.045403, 18.0], [83.048599, 101.0], [85.027802, 37.0], [85.733803, 19.0], [93.032997, 999.0], [93.181801, 18.0], [99.007202, 121.0], [99.043701, 158.0], [111.043602, 449.0], [129.018402, 19.0], [137.023102, 326.0], [143.034302, 72.0], [152.038406, 18.0], [154.650894, 22.0], [155.033798, 176.0], [166.041, 23.0], [166.052994, 230.0], [167.056305, 112.0], [173.044495, 829.0], [185.739105, 21.0], [189.901794, 20.0], [297.893707, 21.0], [369.080597, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 276.2084 Da; putative annotation: Massbank:IA000511 13-HOTrE; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:12225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324259", "EXTRACTSCAN": "2720", "SCANS": "2720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-9661100000-194ca2761cc0445aef91"}, "peaks": [[51.057098, 88.0], [51.368, 85.0], [58.376801, 79.0], [59.013302, 448.0], [61.987598, 98.0], [71.013397, 370.0], [72.091202, 76.0], [75.972, 96.0], [78.163101, 83.0], [79.303398, 109.0], [81.417397, 87.0], [89.024101, 813.0], [93.027496, 90.0], [96.9655, 91.0], [101.0242, 367.0], [102.298401, 96.0], [103.078003, 92.0], [110.118301, 101.0], [112.985603, 288.0], [113.024498, 329.0], [119.034897, 331.0], [125.0243, 120.0], [125.212799, 93.0], [179.056396, 148.0], [223.242004, 98.0], [226.924393, 97.0], [236.248703, 105.0], [240.561005, 141.0], [249.348999, 104.0], [258.535187, 101.0], [275.201813, 108.0], [293.212189, 999.0], [294.216614, 166.0], [327.217407, 119.0], [342.283386, 96.0], [390.10321, 116.0], [403.417114, 102.0], [420.454987, 102.0], [464.850311, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 450.2999 Da; putative annotation: (3.beta.,5.Xi.,8.alpha.,9.beta.,10.alpha.,16.beta.)-16-Hydroxykauran-3-yl .beta.-D-glucopyranoside; putative formula: C26H42O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.409000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324260", "EXTRACTSCAN": "2721", "SCANS": "2721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0frl-5912100000-e6aad67bb68da5510f40"}, "peaks": [[56.087101, 58.0], [57.268101, 64.0], [57.619301, 58.0], [58.5252, 62.0], [59.012901, 749.0], [62.010502, 62.0], [70.805199, 59.0], [71.012901, 580.0], [73.028503, 79.0], [73.553902, 65.0], [75.945602, 63.0], [83.013, 93.0], [85.028503, 154.0], [87.007797, 192.0], [87.805603, 65.0], [89.023499, 564.0], [97.065002, 67.0], [101.023499, 526.0], [111.080498, 202.0], [113.023598, 606.0], [115.0756, 907.0], [119.034203, 430.0], [129.091293, 222.0], [132.365402, 67.0], [135.080704, 76.0], [139.075302, 101.0], [141.055206, 484.0], [143.034103, 122.0], [143.070602, 67.0], [149.044907, 126.0], [157.086502, 100.0], [161.044907, 307.0], [173.132599, 86.0], [179.055298, 198.0], [197.369995, 66.0], [224.529007, 67.0], [235.134293, 96.0], [253.144501, 660.0], [303.508514, 245.0], [323.097412, 318.0], [324.131805, 67.0], [326.109894, 82.0], [341.086914, 100.0], [341.1091, 567.0], [439.182312, 999.0], [546.831726, 76.0], [629.356689, 250.0], [791.40918, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 504.1676 Da; putative annotation: (5E)-4-[(E)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2-methyl-5-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylidene]cyclopentene-1-carboxylic acid; putative formula: C25H28O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_13:scan:5817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324261", "EXTRACTSCAN": "2722", "SCANS": "2722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-e4684bb266655c385169"}, "peaks": [[59.012798, 58.0], [71.012802, 39.0], [72.991997, 55.0], [73.028297, 13.0], [75.007599, 11.0], [85.028297, 32.0], [87.007698, 10.0], [89.0233, 71.0], [101.023201, 28.0], [103.002502, 638.0], [103.019203, 13.0], [113.023399, 92.0], [129.017899, 15.0], [131.034103, 29.0], [133.013199, 11.0], [175.023804, 15.0], [191.055298, 410.0], [192.058701, 155.0], [192.980194, 12.0], [193.019196, 18.0], [193.0345, 999.0], [193.0569, 25.0], [193.066803, 10.0], [193.076904, 12.0], [194.038193, 27.0], [195.050507, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactose (delta mass: 404.2416 Da; putative annotation: N/A; putative formula: C21H40O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324262", "EXTRACTSCAN": "2723", "SCANS": "2723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-9610000000-c9b0844c15fc8ba81495"}, "peaks": [[59.012501, 387.0], [67.554802, 126.0], [70.7183, 18.0], [71.012398, 411.0], [77.023201, 19.0], [85.028397, 41.0], [89.023003, 999.0], [92.775398, 18.0], [101.023003, 61.0], [113.023102, 144.0], [119.033699, 31.0], [131.033798, 264.0], [131.363495, 18.0], [149.044403, 614.0], [161.044601, 28.0], [179.055298, 254.0], [194.204605, 19.0], [225.185501, 377.0], [229.307999, 21.0], [268.936005, 19.0], [387.238098, 192.0], [477.268707, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,4E)-12-hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (delta mass: 921.0059 Da; putative annotation: N/A; putative formula: C43H27N3O9S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1262.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_GC5_01_3115:scan:312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324263", "EXTRACTSCAN": "2724", "SCANS": "2724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029000000-150cc99856a9b1ad09dd"}, "peaks": [[71.016296, 15.0], [89.026604, 22.0], [207.175003, 62.0], [249.186401, 86.0], [251.164307, 101.0], [252.172302, 12.0], [279.194702, 40.0], [293.177399, 11.0], [297.206085, 33.0], [298.214111, 12.0], [311.185486, 34.0], [323.194, 47.0], [341.197906, 999.0], [342.201599, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169000-02![(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 757.2579 Da; putative annotation: N/A; putative formula: C35H39N11O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1512.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E11_RE11_01_3000:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324264", "EXTRACTSCAN": "2725", "SCANS": "2725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0900010800-9e417b3fffe6879d883f"}, "peaks": [[89.023003, 30.0], [113.025398, 53.0], [114.027702, 15.0], [130.0215, 10.0], [131.036606, 11.0], [132.023895, 10.0], [133.029404, 49.0], [135.046005, 86.0], [161.0242, 979.0], [162.026993, 106.0], [179.036896, 88.0], [202.064407, 10.0], [251.085999, 12.0], [275.078796, 10.0], [315.106812, 35.0], [387.531586, 11.0], [392.789307, 12.0], [461.165985, 41.0], [575.206909, 15.0], [593.211121, 108.0], [594.209229, 38.0], [595.223999, 20.0], [648.35083, 13.0], [755.242371, 999.0], [756.240173, 286.0], [757.248291, 84.0], [758.244019, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 27.994 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:1183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324265", "EXTRACTSCAN": "2726", "SCANS": "2726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-0910000000-45c4daff457cf77b5e74"}, "peaks": [[65.997101, 124.0], [75.001602, 32.0], [79.4897, 24.0], [86.544601, 25.0], [94.028801, 32.0], [99.537498, 22.0], [106.028297, 45.0], [107.036003, 112.0], [108.0439, 40.0], [112.011101, 37.0], [118.991203, 53.0], [121.051498, 39.0], [122.023102, 28.0], [122.035896, 43.0], [134.023605, 41.0], [136.038803, 56.0], [136.075104, 86.0], [149.046799, 999.0], [150.054199, 77.0], [152.034393, 53.0], [162.054306, 56.0], [162.981506, 62.0], [163.062393, 161.0], [176.070297, 25.0], [178.085999, 517.0], [181.036804, 479.0], [188.070694, 29.0], [195.052994, 49.0], [206.081299, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 264.086 Da; putative annotation: N/A; putative formula: C11H12N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_23_HILICneg:scan:11671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324266", "EXTRACTSCAN": "2727", "SCANS": "2727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-5910500000-a3e95c76e0280dc580b7"}, "peaks": [[59.014099, 378.0], [71.014099, 226.0], [85.0299, 147.0], [89.024597, 364.0], [101.024696, 202.0], [109.322601, 98.0], [149.046005, 194.0], [151.061401, 816.0], [191.056305, 375.0], [283.104309, 326.0], [351.616699, 88.0], [415.137512, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 274.0239 Da; putative annotation: N/A; putative formula: C10H11O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SEN24a:scan:2827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324267", "EXTRACTSCAN": "2728", "SCANS": "2728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3490000000-12b9b96e89692450fa20"}, "peaks": [[57.032799, 11.0], [59.012402, 11.0], [78.957497, 16.0], [84.019798, 20.0], [85.027802, 304.0], [92.189499, 13.0], [96.958298, 14.0], [104.293404, 10.0], [129.017899, 37.0], [133.012497, 23.0], [134.200897, 10.0], [135.0439, 24.0], [141.015396, 21.0], [141.570999, 10.0], [147.028397, 33.0], [158.923904, 63.0], [179.033203, 46.0], [191.0186, 251.0], [209.029297, 999.0], [231.011093, 72.0], [343.181488, 11.0], [371.062714, 15.0], [384.984497, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 255.155 Da; putative annotation: N/A; putative formula: C8H17N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:7696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324268", "EXTRACTSCAN": "2729", "SCANS": "2729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-7910000000-ec17ff0376040029102f"}, "peaks": [[59.013199, 564.0], [60.016499, 41.0], [71.013298, 521.0], [73.028999, 59.0], [83.013397, 41.0], [85.029099, 54.0], [89.024101, 999.0], [89.026802, 54.0], [90.027397, 88.0], [91.9133, 59.0], [95.050003, 146.0], [101.0242, 423.0], [102.027702, 83.0], [113.0243, 247.0], [114.027802, 50.0], [119.034897, 382.0], [120.038101, 60.0], [121.029602, 55.0], [123.008797, 40.0], [125.0242, 136.0], [127.076202, 59.0], [131.087097, 39.0], [143.034897, 114.0], [149.0457, 66.0], [153.0923, 54.0], [157.511093, 42.0], [159.029999, 42.0], [161.024597, 51.0], [161.0457, 133.0], [162.048798, 44.0], [165.019501, 42.0], [169.013901, 273.0], [173.0457, 84.0], [177.019302, 44.0], [179.034698, 43.0], [179.055801, 218.0], [183.0289, 41.0], [186.056, 51.0], [191.056198, 167.0], [198.297302, 40.0], [204.067001, 56.0], [208.032898, 43.0], [217.087097, 142.0], [229.014099, 46.0], [251.019806, 72.0], [257.009186, 76.0], [289.035797, 94.0], [290.037506, 45.0], [365.050995, 122.0], [397.077698, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 152.011 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:11140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324269", "EXTRACTSCAN": "2730", "SCANS": "2730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5759000000-1ab94dc5ce3be672c931"}, "peaks": [[59.013199, 21.0], [61.987701, 33.0], [64.614601, 15.0], [72.480202, 16.0], [76.570702, 17.0], [78.958603, 53.0], [79.030998, 16.0], [83.047501, 28.0], [83.050003, 499.0], [84.053299, 40.0], [93.034302, 85.0], [96.969398, 31.0], [109.029602, 42.0], [115.149002, 19.0], [121.029602, 459.0], [122.032997, 31.0], [122.186203, 18.0], [123.009003, 101.0], [123.110397, 18.0], [124.267502, 19.0], [125.024498, 40.0], [125.3423, 19.0], [128.541, 17.0], [133.961304, 18.0], [137.735001, 15.0], [140.969498, 19.0], [144.651596, 18.0], [145.269196, 16.0], [151.003601, 80.0], [163.494797, 21.0], [174.955902, 33.0], [189.091995, 114.0], [190.095093, 30.0], [190.928802, 28.0], [193.916702, 22.0], [205.086899, 698.0], [206.090393, 83.0], [236.645905, 19.0], [265.989105, 21.0], [276.165588, 22.0], [311.101196, 24.0], [311.128815, 999.0], [312.131897, 265.0], [343.211914, 45.0], [350.638092, 20.0], [385.816803, 23.0], [409.651703, 21.0], [458.989594, 20.0], [463.140686, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 99.9651 Da; putative annotation: N/A; putative formula: C2HN2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH4-0803-NEG:scan:1510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324270", "EXTRACTSCAN": "2731", "SCANS": "2731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i1-6691000000-ab5dfa16d5be8439b735"}, "peaks": [[78.959702, 141.0], [96.958, 25.0], [96.969597, 469.0], [98.956596, 295.0], [98.974297, 125.0], [138.982895, 49.0], [140.980896, 60.0], [168.988998, 11.0], [170.999603, 33.0], [178.885895, 821.0], [179.897003, 78.0], [199.000397, 94.0], [201.008606, 130.0], [216.901306, 25.0], [259.023499, 410.0], [261.028687, 999.0], [358.943604, 95.0], [358.962799, 47.0], [359.000793, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 80.0553 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH4-0803-NEG:scan:794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324271", "EXTRACTSCAN": "2732", "SCANS": "2732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-6249000000-002ad5ce538fe19042ac"}, "peaks": [[78.959396, 427.0], [96.9701, 912.0], [138.979904, 104.0], [150.983505, 83.0], [158.926697, 147.0], [161.032104, 21.0], [162.981003, 21.0], [168.991806, 22.0], [176.933899, 167.0], [221.052505, 87.0], [223.001999, 38.0], [241.015793, 648.0], [259.025604, 95.0], [320.976105, 173.0], [338.990906, 999.0], [339.015198, 61.0], [339.064392, 177.0], [339.081787, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 205.0584 Da; putative annotation: N/A; putative formula: C7H11NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_E6:scan:144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324272", "EXTRACTSCAN": "2733", "SCANS": "2733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9601000000-8adab65587c4c65db93f"}, "peaks": [[59.0131, 494.0], [59.986401, 170.0], [63.791401, 167.0], [65.797798, 175.0], [71.013298, 517.0], [78.063301, 206.0], [86.756599, 208.0], [89.0242, 999.0], [96.2444, 204.0], [101.0243, 285.0], [113.024498, 299.0], [119.034897, 419.0], [130.849701, 198.0], [138.848206, 254.0], [164.227295, 199.0], [179.056305, 483.0], [341.109589, 575.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3-Phenyllactic acid (delta mass: 211.0966 Da; putative annotation: N/A; putative formula: C10H9N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S3_W1:scan:1045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324273", "EXTRACTSCAN": "2734", "SCANS": "2734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0900000000-b0e7c27fb8722c9eb660"}, "peaks": [[72.992996, 31.0], [73.999199, 17.0], [80.965401, 18.0], [91.056503, 25.0], [103.055397, 78.0], [119.050301, 54.0], [121.065903, 37.0], [127.041199, 45.0], [131.0672, 57.0], [147.043793, 554.0], [150.056107, 16.0], [165.054703, 999.0], [167.083496, 17.0], [189.023407, 27.0], [210.089401, 135.0], [256.130493, 43.0], [316.091095, 47.0], [376.178802, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 135.9236 Da; putative annotation: N/A; putative formula: C2H3O-1P3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.943000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ea:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324274", "EXTRACTSCAN": "2735", "SCANS": "2735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1900000000-c38cea954b50b537bd5f"}, "peaks": [[57.033798, 23.0], [85.0289, 116.0], [87.008202, 184.0], [96.959702, 112.0], [111.008598, 999.0], [112.011902, 26.0], [124.007103, 23.0], [129.019302, 64.0], [130.998306, 14.0], [134.047195, 37.0], [152.917603, 82.0], [173.009094, 64.0], [191.019699, 959.0], [192.023102, 37.0], [222.923294, 49.0], [240.933701, 10.0], [326.092712, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(2-Methoxyethyl)-1H-indole-2-carboxylic acid (delta mass: 921.0346 Da; putative annotation: N/A; putative formula: C51H27N3O3S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1139.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8504:scan:329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324275", "EXTRACTSCAN": "2736", "SCANS": "2736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0290000000-f448a753568624802b27"}, "peaks": [[116.050598, 126.0], [142.065399, 24.0], [156.081604, 20.0], [157.051407, 11.0], [172.075806, 136.0], [200.0728, 11.0], [218.082397, 999.0], [219.084793, 61.0], [310.054688, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 37.9737 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6G:scan:641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324276", "EXTRACTSCAN": "2737", "SCANS": "2737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-710407f18d86da66fc28"}, "peaks": [[71.013603, 82.0], [75.0084, 35.0], [83.013298, 17.0], [85.029198, 51.0], [87.008202, 23.0], [89.024101, 191.0], [99.008499, 97.0], [111.008598, 45.0], [117.018799, 18.0], [129.019104, 185.0], [131.0345, 17.0], [141.019104, 55.0], [159.029602, 44.0], [173.464096, 20.0], [177.0401, 999.0], [179.044296, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 222.0189 Da; putative annotation: N/A; putative formula: C9H7N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324277", "EXTRACTSCAN": "2738", "SCANS": "2738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9504000000-6a5b3339fa17c8838943"}, "peaks": [[55.018902, 22.0], [57.034599, 13.0], [58.005901, 41.0], [59.013901, 832.0], [71.014, 440.0], [72.993202, 59.0], [73.029602, 14.0], [83.013901, 21.0], [85.029701, 68.0], [87.009003, 30.0], [89.024597, 442.0], [89.030998, 13.0], [95.014, 27.0], [101.024498, 237.0], [113.024399, 133.0], [119.035004, 220.0], [131.035004, 28.0], [143.035294, 64.0], [149.045395, 19.0], [161.0457, 101.0], [179.050598, 411.0], [215.292297, 11.0], [304.831085, 11.0], [341.062195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 581.5022 Da; putative annotation: N/A; putative formula: C35H67NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.558000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:14311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324278", "EXTRACTSCAN": "2739", "SCANS": "2739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9330000500-f7191009512d0b12d330"}, "peaks": [[59.013802, 958.0], [61.9883, 512.0], [71.013802, 493.0], [77.262299, 104.0], [89.024498, 563.0], [101.0243, 217.0], [113.024597, 247.0], [119.035004, 343.0], [179.056107, 216.0], [215.413605, 180.0], [227.201294, 609.0], [227.386703, 153.0], [301.528595, 159.0], [714.555115, 999.0], [715.553223, 305.0], [723.455811, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 597.4985 Da; putative annotation: N/A; putative formula: C36H63N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "776.555000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:69", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324279", "EXTRACTSCAN": "2740", "SCANS": "2740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aei-9511000300-3ec602e4e9e7fe117a4f"}, "peaks": [[54.1073, 53.0], [59.013901, 999.0], [61.9883, 125.0], [71.013901, 562.0], [89.024399, 607.0], [101.0242, 249.0], [113.024498, 221.0], [119.034897, 268.0], [138.806, 62.0], [139.723404, 60.0], [161.046295, 80.0], [162.409302, 71.0], [175.166595, 56.0], [179.056107, 246.0], [179.072495, 61.0], [186.192093, 61.0], [197.066605, 67.0], [212.379395, 58.0], [225.222702, 179.0], [227.237106, 113.0], [271.226807, 78.0], [326.269409, 369.0], [503.151794, 93.0], [730.548218, 771.0], [731.548828, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 99.0469 Da; putative annotation: N/A; putative formula: C8H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324280", "EXTRACTSCAN": "2741", "SCANS": "2741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-4910000000-3b1331ce246b0b0dd01a"}, "peaks": [[59.012501, 497.0], [61.9869, 22.0], [71.012398, 412.0], [72.991501, 28.0], [73.028099, 79.0], [75.007202, 19.0], [83.012398, 37.0], [85.028099, 119.0], [87.007797, 26.0], [89.023003, 709.0], [90.026299, 34.0], [99.007301, 35.0], [101.023102, 434.0], [113.023201, 296.0], [114.026497, 28.0], [116.049202, 614.0], [116.057602, 30.0], [119.033699, 300.0], [119.0485, 28.0], [120.037201, 20.0], [121.531097, 19.0], [130.086105, 138.0], [131.033401, 66.0], [131.089706, 24.0], [135.044098, 75.0], [135.065002, 161.0], [141.101807, 28.0], [143.033997, 37.0], [145.028503, 153.0], [149.044403, 37.0], [160.019608, 19.0], [160.025604, 30.0], [160.039307, 999.0], [161.023499, 43.0], [161.044205, 85.0], [163.039307, 33.0], [179.033005, 19.0], [179.055496, 67.0], [191.055099, 31.0], [202.0504, 107.0], [262.071686, 172.0], [277.156006, 95.0], [278.159393, 72.0], [286.987396, 19.0], [297.119598, 42.0], [304.083496, 37.0], [350.181213, 22.0], [351.018707, 23.0], [367.104187, 20.0], [440.156311, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 304.0936 Da; putative annotation: N/A; putative formula: C10H17N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_F1-F12_NEG:scan:3375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324281", "EXTRACTSCAN": "2742", "SCANS": "2742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-5de6a98b77c9ff41e673"}, "peaks": [[123.044502, 81.0], [151.029694, 28.0], [151.033005, 44.0], [151.039398, 999.0], [152.042694, 62.0], [169.049896, 179.0], [173.520599, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 158.0371 Da; putative annotation: N/A; putative formula: C3H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:6:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324282", "EXTRACTSCAN": "2743", "SCANS": "2743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1930000000-f9ba95ba922e0a855027"}, "peaks": [[70.028801, 79.0], [71.049202, 49.0], [87.055298, 55.0], [99.044098, 20.0], [115.0504, 15.0], [116.070396, 19.0], [129.054703, 18.0], [130.032303, 142.0], [145.986603, 15.0], [146.081497, 999.0], [147.059006, 78.0], [189.001205, 12.0], [190.007904, 25.0], [191.0168, 151.0], [217.119202, 265.0], [277.122986, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 265.9372 Da; putative annotation: N/A; putative formula: C9H3N2O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C7:scan:66", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324283", "EXTRACTSCAN": "2744", "SCANS": "2744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-3910000000-e3c778ce14835b5a11b0"}, "peaks": [[59.013199, 474.0], [69.230103, 58.0], [71.013298, 344.0], [73.151299, 60.0], [75.008202, 108.0], [79.0644, 56.0], [84.056, 60.0], [89.024002, 441.0], [101.0243, 226.0], [102.957001, 192.0], [103.003601, 999.0], [103.040199, 465.0], [105.3498, 67.0], [113.024498, 137.0], [113.755699, 65.0], [115.003502, 360.0], [119.0354, 71.0], [124.0532, 67.0], [131.035995, 89.0], [133.014297, 854.0], [179.056595, 218.0], [195.937302, 77.0], [197.957596, 65.0], [202.729996, 66.0], [221.065796, 80.0], [264.741089, 68.0], [265.093506, 308.0], [337.312897, 72.0], [423.461792, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 131.0348 Da; putative annotation: N/A; putative formula: C4HN7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:4542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324284", "EXTRACTSCAN": "2745", "SCANS": "2745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-5903000000-a30b333f1579415a88bd"}, "peaks": [[57.033001, 15.0], [59.009102, 14.0], [59.012299, 246.0], [61.4921, 15.0], [71.012299, 207.0], [72.991501, 257.0], [73.027901, 128.0], [75.007301, 96.0], [78.957497, 113.0], [83.012001, 16.0], [85.027901, 169.0], [87.007103, 127.0], [89.022697, 129.0], [95.012001, 31.0], [96.958702, 46.0], [96.967903, 186.0], [99.007004, 42.0], [101.022598, 135.0], [103.002098, 130.0], [113.022598, 440.0], [114.054398, 52.0], [115.001602, 22.0], [117.017403, 26.0], [120.043701, 18.0], [128.015701, 63.0], [129.017502, 48.0], [131.033096, 111.0], [132.043594, 39.0], [133.012299, 50.0], [134.045395, 16.0], [145.012299, 61.0], [146.023102, 64.0], [147.030304, 64.0], [148.038605, 161.0], [154.012405, 16.0], [157.012695, 40.0], [160.038498, 196.0], [163.022903, 30.0], [172.038696, 19.0], [174.054092, 27.0], [175.0233, 72.0], [193.033493, 904.0], [202.0495, 20.0], [204.084305, 32.0], [209.127899, 76.0], [220.936005, 23.0], [307.090912, 17.0], [324.070892, 999.0], [324.106201, 40.0], [324.189514, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 125.9643 Da; putative annotation: N/A; putative formula: C2N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324285", "EXTRACTSCAN": "2746", "SCANS": "2746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5910000000-8c1828e95f30f79ec61e"}, "peaks": [[51.4305, 18.0], [59.012901, 168.0], [59.075199, 18.0], [67.317101, 22.0], [70.198303, 26.0], [71.013, 209.0], [73.0289, 67.0], [81.955803, 25.0], [85.029099, 27.0], [85.176903, 21.0], [85.542503, 23.0], [89.024002, 113.0], [101.024101, 118.0], [103.188698, 27.0], [123.044998, 23.0], [144.242996, 24.0], [163.060806, 55.0], [177.5755, 27.0], [181.055298, 33.0], [181.071594, 999.0], [231.197693, 24.0], [267.023102, 50.0], [275.809113, 27.0], [287.029388, 88.0], [287.105591, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 83.8027 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.912000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096856_n:scan:103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324286", "EXTRACTSCAN": "2747", "SCANS": "2747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-3921000000-fb31d5009f91039da8dc"}, "peaks": [[51.925098, 58.0], [59.012402, 373.0], [71.012299, 608.0], [75.007004, 130.0], [89.022903, 660.0], [96.5121, 68.0], [96.958702, 255.0], [101.022903, 377.0], [102.955399, 137.0], [104.033897, 99.0], [104.952301, 205.0], [106.749496, 76.0], [112.984001, 118.0], [113.022903, 365.0], [118.965103, 266.0], [119.0336, 223.0], [125.022697, 76.0], [128.433304, 78.0], [129.018097, 120.0], [130.9823, 283.0], [132.053497, 67.0], [142.974396, 167.0], [154.973602, 135.0], [158.977493, 999.0], [159.979599, 111.0], [161.044205, 144.0], [174.954605, 619.0], [179.055298, 345.0], [186.928802, 615.0], [188.924896, 109.0], [202.902496, 85.0], [221.065796, 329.0], [254.916504, 210.0], [256.850311, 98.0], [267.071289, 105.0], [272.959686, 221.0], [288.937012, 350.0], [289.043915, 111.0], [321.642792, 91.0], [341.110413, 231.0], [357.104309, 728.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ractopamine (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2H_FPool_Neg:scan:2771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324287", "EXTRACTSCAN": "2748", "SCANS": "2748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0009000000-6cc6963ece45a5bcf376"}, "peaks": [[59.012699, 13.0], [79.956299, 12.0], [239.144394, 23.0], [256.176514, 26.0], [257.154907, 55.0], [282.149414, 57.0], [288.132294, 16.0], [300.160889, 999.0], [326.140686, 23.0], [326.204407, 23.0], [331.152588, 14.0], [332.158508, 35.0], [344.151398, 352.0], [344.217987, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380676-01_C24H30O12_(1S,4aS,5R,7S)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2Z)-3-(4-hydroxyphenyl)acrylate (delta mass: 510.1627 Da; putative annotation: N/A; putative formula: C31H22N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1019.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_GA10_01_8311:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324288", "EXTRACTSCAN": "2749", "SCANS": "2749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-0900030000-c01cccf6c85700a13a45"}, "peaks": [[99.009399, 11.0], [117.0327, 45.0], [118.0411, 15.0], [119.049698, 176.0], [121.024902, 15.0], [125.0233, 10.0], [135.043396, 12.0], [137.059006, 10.0], [139.0392, 31.0], [145.029007, 613.0], [157.049103, 24.0], [163.038895, 999.0], [164.044296, 29.0], [165.053802, 43.0], [179.053802, 31.0], [183.064804, 67.0], [207.066803, 11.0], [329.105194, 15.0], [345.120605, 20.0], [509.167511, 778.0], [510.167603, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5`-monophosphate (delta mass: 186.0368 Da; putative annotation: N/A; putative formula: C9H6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:3250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324289", "EXTRACTSCAN": "2750", "SCANS": "2750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-d6398cecf6a6ff82d448"}, "peaks": [[78.963303, 20.0], [96.971703, 22.0], [211.003098, 90.0], [347.046387, 999.0], [349.802185, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 229.9266 Da; putative annotation: N/A; putative formula: C6H2N2O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC5-0803-NEG:scan:1967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324290", "EXTRACTSCAN": "2751", "SCANS": "2751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3090000000-41d3f6328068b44e37ea"}, "peaks": [[78.959503, 64.0], [96.970299, 368.0], [138.978195, 59.0], [168.994202, 39.0], [223.005493, 30.0], [229.011795, 999.0], [230.6147, 30.0], [360.959686, 88.0], [459.046509, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 159.9455 Da; putative annotation: N/A; putative formula: C4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324291", "EXTRACTSCAN": "2752", "SCANS": "2752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar9-5901000000-580c875f6ab21f534909"}, "peaks": [[52.029598, 71.0], [59.012402, 387.0], [67.136299, 905.0], [71.012398, 334.0], [86.067101, 75.0], [89.022903, 999.0], [101.022903, 309.0], [113.022903, 322.0], [116.927498, 163.0], [119.033798, 399.0], [129.017899, 358.0], [143.0336, 111.0], [150.719803, 66.0], [158.080795, 524.0], [158.938004, 854.0], [159.0289, 81.0], [159.065399, 170.0], [159.085403, 244.0], [161.044998, 108.0], [179.054993, 529.0], [268.270905, 76.0], [307.015015, 72.0], [341.108795, 807.0], [403.160004, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 170.9925 Da; putative annotation: N/A; putative formula: C5H5N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:1677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324292", "EXTRACTSCAN": "2753", "SCANS": "2753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9207000000-664f0737602198f5f3e1"}, "peaks": [[70.028297, 42.0], [74.946602, 15.0], [78.957497, 999.0], [78.970703, 24.0], [80.773003, 20.0], [89.993301, 23.0], [92.258698, 15.0], [96.968002, 314.0], [134.045807, 79.0], [135.029297, 40.0], [138.266495, 16.0], [138.978806, 19.0], [148.005295, 106.0], [150.977997, 41.0], [192.988007, 24.0], [210.999405, 59.0], [299.928589, 19.0], [318.284698, 18.0], [346.053711, 942.0], [347.048096, 39.0], [368.034912, 25.0], [369.019012, 208.0], [370.021912, 20.0], [517.04657, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU115451 4-Phenylphenol (delta mass: 79.9241 Da; putative annotation: N/A; putative formula: O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:1462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324293", "EXTRACTSCAN": "2754", "SCANS": "2754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-9810000000-116704e2f344e5247ed6"}, "peaks": [[79.722504, 40.0], [79.955902, 106.0], [79.956596, 186.0], [79.957298, 240.0], [79.958, 185.0], [79.958603, 105.0], [80.964104, 40.0], [80.964798, 57.0], [80.9655, 60.0], [80.966202, 45.0], [93.032204, 158.0], [93.032997, 422.0], [93.033897, 706.0], [93.034698, 826.0], [93.035599, 587.0], [93.0364, 319.0], [93.0373, 102.0], [96.958, 48.0], [96.9589, 116.0], [96.959801, 185.0], [96.960701, 180.0], [96.961601, 110.0], [96.962502, 43.0], [107.449097, 45.0], [107.450104, 40.0], [130.885101, 44.0], [141.068802, 45.0], [141.070404, 62.0], [141.072006, 64.0], [141.073502, 47.0], [146.022995, 44.0], [169.058807, 68.0], [169.060898, 284.0], [169.063004, 622.0], [169.065002, 983.0], [169.067093, 999.0], [169.069199, 643.0], [169.071304, 307.0], [169.073395, 81.0], [248.634903, 41.0], [248.638596, 49.0], [248.642395, 39.0], [249.022095, 62.0], [249.025803, 78.0], [249.029495, 79.0], [249.033203, 63.0], [249.037003, 40.0], [249.145096, 45.0], [249.148804, 58.0], [249.152603, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid (delta mass: 355.213 Da; putative annotation: N/A; putative formula: C16H30N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1063.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_BA2_01_3065:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324294", "EXTRACTSCAN": "2755", "SCANS": "2755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0240000900-8da50f7e9653ac5acbee"}, "peaks": [[116.034401, 21.0], [158.044403, 115.0], [182.044998, 214.0], [200.054794, 672.0], [201.061203, 13.0], [706.430176, 11.0], [707.892822, 11.0], [708.433228, 999.0], [709.441589, 298.0], [710.446472, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z,12Z)-6,8-Dihydroxyoctadeca-9,12-dienoic acid (delta mass: 312.225 Da; putative annotation: N/A; putative formula: C25H28O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.448000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_BA2_01_3244:scan:383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324295", "EXTRACTSCAN": "2756", "SCANS": "2756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0729000000-901326ec8853efbaa6ab"}, "peaks": [[87.012802, 13.0], [129.056305, 390.0], [147.120697, 17.0], [155.069305, 253.0], [156.841293, 10.0], [159.557297, 10.0], [163.147705, 180.0], [173.080002, 30.0], [231.225006, 15.0], [275.156891, 14.0], [275.204895, 137.0], [293.213287, 92.0], [310.21759, 13.0], [311.223297, 999.0], [312.221985, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,9-Dihydroxy-1,4,7,10-tetramethylbenzo[b][1,4]benzodioxepin-6-one (delta mass: 300.0978 Da; putative annotation: N/A; putative formula: C10H21O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_RA6_01_2968:scan:378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324296", "EXTRACTSCAN": "2757", "SCANS": "2757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-f31ea98b35a673324f29"}, "peaks": [[211.113907, 26.0], [227.107803, 19.0], [237.094696, 14.0], [239.073593, 15.0], [240.079102, 71.0], [243.065308, 42.0], [255.1026, 262.0], [299.092987, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4,2',4',6'-Pentahydroxychalcone (delta mass: 288.0632 Da; putative annotation: N/A; putative formula: C10H17N4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C12_GC12_01_3315:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324297", "EXTRACTSCAN": "2758", "SCANS": "2758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0930000000-b92e02a6023d4a4b1eb3"}, "peaks": [[107.013199, 39.0], [125.023598, 36.0], [135.0457, 504.0], [144.033295, 20.0], [151.004898, 999.0], [155.237198, 12.0], [161.0215, 13.0], [165.019699, 39.0], [168.244705, 20.0], [176.808105, 11.0], [197.053497, 17.0], [286.046906, 31.0], [287.056488, 694.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S,3R,4S,5R)-4-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-1,3,5-trihydroxycyclohexane-1-carboxylic acid (delta mass: 422.1191 Da; putative annotation: N/A; putative formula: C17H30N2O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_RE10_01_2999:scan:215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324298", "EXTRACTSCAN": "2759", "SCANS": "2759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-0902000000-f696f76e8007940a144b"}, "peaks": [[91.359398, 17.0], [133.0271, 37.0], [135.046097, 207.0], [137.020798, 27.0], [138.029694, 52.0], [143.703293, 16.0], [155.035202, 46.0], [161.0224, 71.0], [172.685699, 17.0], [173.046494, 999.0], [173.131393, 27.0], [178.888504, 18.0], [178.9944, 11.0], [179.037292, 687.0], [191.057602, 261.0], [191.3517, 21.0], [192.071701, 30.0], [289.080597, 30.0], [353.084808, 581.0], [354.103912, 65.0], [421.113312, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 310.1816 Da; putative annotation: N/A; putative formula: C16H27N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_RG3_01_3006:scan:297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324299", "EXTRACTSCAN": "2760", "SCANS": "2760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0519000000-2eddccc20e3989f3b486"}, "peaks": [[107.047203, 32.0], [115.799202, 16.0], [119.0476, 42.0], [141.628601, 16.0], [153.054092, 18.0], [162.7099, 23.0], [163.038498, 416.0], [176.085602, 29.0], [177.714493, 21.0], [180.098297, 18.0], [181.050995, 72.0], [188.938995, 20.0], [195.065094, 489.0], [199.110001, 23.0], [211.0905, 24.0], [212.038193, 18.0], [215.070602, 18.0], [227.108795, 23.0], [228.117401, 13.0], [243.098007, 30.0], [253.083603, 53.0], [263.171814, 35.0], [265.179413, 20.0], [291.09549, 14.0], [303.123413, 999.0], [303.173615, 10.0], [304.13089, 32.0], [305.866608, 14.0], [347.127594, 24.0], [372.985413, 20.0], [377.146698, 12.0], [379.140411, 925.0], [380.135498, 36.0], [657.130127, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 146.0561 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ga:scan:417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324300", "EXTRACTSCAN": "2761", "SCANS": "2761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-7910000000-e968c4717d03bfe9fdf5"}, "peaks": [[57.033901, 19.0], [59.0107, 23.0], [59.013302, 439.0], [60.016701, 17.0], [71.013397, 247.0], [72.988899, 26.0], [72.992699, 578.0], [73.029198, 189.0], [74.0205, 27.0], [74.0243, 359.0], [75.0084, 66.0], [79.957298, 17.0], [85.029297, 386.0], [87.0084, 77.0], [89.0242, 227.0], [95.013603, 75.0], [96.959999, 132.0], [99.008598, 32.0], [101.024399, 232.0], [103.0037, 229.0], [113.024498, 777.0], [114.027603, 70.0], [119.050003, 36.0], [129.019501, 35.0], [131.034805, 153.0], [132.038696, 22.0], [133.014603, 66.0], [152.464905, 17.0], [152.917007, 119.0], [157.014008, 25.0], [158.082199, 999.0], [160.039307, 22.0], [163.026505, 20.0], [163.040405, 109.0], [167.904404, 23.0], [175.025101, 68.0], [180.912399, 171.0], [181.050201, 33.0], [193.035706, 298.0], [194.038696, 30.0], [203.003494, 21.0], [227.024307, 23.0], [250.007599, 38.0], [271.014008, 130.0], [272.017212, 21.0], [275.114105, 92.0], [293.997314, 194.0], [312.007996, 64.0], [339.11499, 31.0], [339.154999, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 314.0641 Da; putative annotation: N/A; putative formula: C8H11N8O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324301", "EXTRACTSCAN": "2762", "SCANS": "2762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-1900000000-255392f2a68f7d15dcf3"}, "peaks": [[59.0135, 19.0], [61.811298, 13.0], [71.013802, 21.0], [72.5214, 16.0], [72.992897, 35.0], [85.029602, 122.0], [89.024101, 28.0], [93.0345, 35.0], [94.516098, 15.0], [95.013603, 36.0], [98.4468, 14.0], [98.506897, 14.0], [99.243599, 15.0], [103.003998, 34.0], [113.016403, 37.0], [113.024399, 897.0], [113.032799, 20.0], [116.226997, 16.0], [119.386398, 15.0], [131.034607, 20.0], [133.014099, 24.0], [137.024307, 999.0], [138.2789, 16.0], [175.024506, 316.0], [193.035599, 61.0], [195.050293, 16.0], [217.067902, 16.0], [260.024506, 50.0], [292.088013, 15.0], [313.057007, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 282.1105 Da; putative annotation: N/A; putative formula: C14H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324302", "EXTRACTSCAN": "2763", "SCANS": "2763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2930000000-6df607adae2dcdbb7e14"}, "peaks": [[59.013599, 54.0], [69.305901, 22.0], [71.013702, 54.0], [72.992798, 61.0], [82.1371, 24.0], [85.029602, 174.0], [87.008698, 25.0], [89.0243, 32.0], [95.013702, 72.0], [99.008499, 33.0], [101.024803, 32.0], [103.003502, 55.0], [109.633698, 22.0], [112.317497, 25.0], [113.016403, 23.0], [113.024399, 999.0], [113.0326, 28.0], [128.334702, 29.0], [129.019501, 30.0], [131.034607, 49.0], [133.013107, 26.0], [154.615295, 25.0], [157.039001, 24.0], [175.024597, 280.0], [193.035507, 133.0], [195.817001, 22.0], [237.113205, 162.0], [263.095001, 31.0], [281.074493, 55.0], [281.103302, 384.0], [281.134796, 38.0], [281.175415, 77.0], [362.568787, 31.0], [457.211609, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 188.0293 Da; putative annotation: N/A; putative formula: C3H4N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324303", "EXTRACTSCAN": "2764", "SCANS": "2764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1901000000-7a2244fc87e280c9cf7f"}, "peaks": [[50.7239, 10.0], [59.236599, 11.0], [59.736198, 14.0], [61.9249, 10.0], [63.2402, 12.0], [63.4608, 10.0], [64.966797, 11.0], [65.138199, 11.0], [69.765297, 11.0], [75.007698, 44.0], [85.028297, 14.0], [86.580498, 11.0], [87.007698, 24.0], [98.2089, 11.0], [98.734802, 14.0], [99.007599, 21.0], [105.018303, 44.0], [105.9646, 12.0], [109.541199, 11.0], [127.182098, 12.0], [129.018204, 109.0], [147.029007, 55.0], [159.028793, 19.0], [165.039505, 440.0], [177.039505, 64.0], [183.529404, 12.0], [191.055206, 26.0], [195.050201, 999.0], [217.058105, 13.0], [234.635101, 12.0], [290.881989, 12.0], [303.50589, 21.0], [313.363495, 12.0], [317.048096, 23.0], [340.459015, 11.0], [347.059113, 12.0], [383.079407, 131.0], [383.101013, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 102.1298 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_icMERS_48HRS_D_LIPID_003_NEG_24Jun16_Legolas_HSS-T3_A925:scan:2911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324304", "EXTRACTSCAN": "2765", "SCANS": "2765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mx-0900000000-19636327c38377bd67a3"}, "peaks": [[135.023895, 638.0], [154.071793, 208.0], [155.026093, 534.0], [167.174393, 691.0], [179.114395, 233.0], [179.982498, 410.0], [193.178406, 999.0], [194.149094, 137.0], [195.051804, 128.0], [220.961395, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 62.996 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D88_NEG:scan:1994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324305", "EXTRACTSCAN": "2766", "SCANS": "2766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-4913000000-a1fadf646cc7a785879c"}, "peaks": [[50.043499, 62.0], [61.9879, 286.0], [67.362701, 60.0], [67.987099, 52.0], [75.008003, 77.0], [85.028702, 272.0], [86.294296, 63.0], [87.008202, 65.0], [95.013, 213.0], [99.008102, 137.0], [104.305, 60.0], [113.023697, 999.0], [117.018097, 70.0], [120.303703, 62.0], [144.079895, 67.0], [150.055206, 706.0], [153.472595, 69.0], [159.0914, 63.0], [175.024399, 284.0], [206.0811, 152.0], [212.657394, 65.0], [223.393097, 63.0], [247.734497, 58.0], [279.453491, 56.0], [326.086487, 968.0], [326.12149, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 146.0368 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324306", "EXTRACTSCAN": "2767", "SCANS": "2767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-a41fbe798829975f05db"}, "peaks": [[71.013802, 36.0], [97.029602, 30.0], [101.024498, 34.0], [102.056099, 65.0], [108.021698, 567.0], [109.025101, 203.0], [109.029602, 365.0], [110.032898, 146.0], [117.034698, 95.0], [118.038002, 55.0], [119.050301, 227.0], [120.053596, 103.0], [121.029503, 50.0], [123.008904, 254.0], [124.0121, 81.0], [124.016701, 113.0], [125.019897, 44.0], [125.024498, 131.0], [126.027802, 47.0], [128.035507, 66.0], [135.045303, 38.0], [145.029602, 541.0], [146.032898, 318.0], [146.046005, 193.0], [147.045303, 39.0], [149.995895, 107.0], [150.9991, 42.0], [152.011597, 999.0], [153.014603, 287.0], [153.019608, 315.0], [154.022797, 210.0], [163.040207, 116.0], [164.043396, 61.0], [167.035095, 46.0], [168.006393, 161.0], [169.009903, 82.0], [173.496307, 29.0], [202.050201, 41.0], [202.078796, 438.0], [202.100998, 41.0], [313.05661, 60.0], [314.059998, 119.0], [315.072113, 55.0], [316.0755, 57.0], [416.237213, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kelampayoside A (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C1:scan:709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324307", "EXTRACTSCAN": "2768", "SCANS": "2768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-9530000000-cad517482426c0ac3ceb"}, "peaks": [[59.0131, 438.0], [63.631302, 72.0], [71.013496, 517.0], [73.029099, 99.0], [85.029297, 102.0], [89.024101, 999.0], [97.029297, 102.0], [99.008598, 232.0], [101.024399, 209.0], [108.138901, 87.0], [113.024597, 118.0], [125.024597, 403.0], [130.828293, 118.0], [131.034607, 143.0], [149.0457, 201.0], [181.784302, 95.0], [191.057007, 150.0], [203.006897, 97.0], [233.067001, 441.0], [265.788086, 98.0], [293.088501, 397.0], [353.437103, 105.0], [472.580414, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 131.093 Da; putative annotation: N/A; putative formula: C2H9N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:5606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324308", "EXTRACTSCAN": "2769", "SCANS": "2769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1960000000-b6dcb53227615d58be04"}, "peaks": [[59.012402, 118.0], [61.016499, 19.0], [79.955803, 131.0], [94.028297, 99.0], [96.043602, 19.0], [99.004501, 22.0], [102.954697, 25.0], [110.023003, 60.0], [113.020302, 32.0], [116.926804, 29.0], [116.970901, 33.0], [119.048401, 91.0], [128.069702, 50.0], [130.942795, 22.0], [134.045303, 58.0], [135.029495, 999.0], [137.033707, 293.0], [137.044998, 19.0], [137.095596, 23.0], [137.106598, 202.0], [159.040802, 30.0], [164.913498, 19.0], [172.989502, 61.0], [178.085602, 81.0], [181.096497, 35.0], [187.035904, 220.0], [187.085693, 31.0], [195.111404, 35.0], [199.005295, 146.0], [203.031006, 29.0], [204.111404, 25.0], [205.096207, 109.0], [205.915405, 67.0], [221.0914, 43.0], [222.097504, 28.0], [222.122894, 370.0], [223.002701, 31.0], [223.926498, 37.0], [225.086395, 24.0], [239.102295, 56.0], [241.013596, 30.0], [241.937103, 22.0], [266.085205, 39.0], [266.1138, 363.0], [266.185699, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 177.0579 Da; putative annotation: N/A; putative formula: C13H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_B_sub_4_1:scan:2789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324309", "EXTRACTSCAN": "2770", "SCANS": "2770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0036-0912000000-a550ebdd46f18c642591"}, "peaks": [[78.960197, 287.0], [110.025597, 339.0], [128.037399, 731.0], [141.069702, 384.0], [146.045807, 390.0], [184.075607, 585.0], [185.054001, 147.0], [185.062103, 440.0], [239.0793, 167.0], [283.054901, 362.0], [344.106689, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 400.1526 Da; putative annotation: N/A; putative formula: C25H25N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096903_n:scan:1021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324310", "EXTRACTSCAN": "2771", "SCANS": "2771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1099-7911000000-06cd37da45d3edffb6cd"}, "peaks": [[56.7528, 84.0], [58.2342, 100.0], [59.009899, 102.0], [59.012402, 999.0], [60.609001, 90.0], [71.012398, 808.0], [73.027802, 116.0], [75.007401, 91.0], [85.027901, 157.0], [87.007698, 104.0], [89.022797, 942.0], [101.023003, 554.0], [113.023201, 258.0], [119.033302, 232.0], [121.028198, 143.0], [139.002594, 224.0], [153.018097, 226.0], [154.026199, 570.0], [161.045197, 100.0], [168.041702, 163.0], [169.0495, 979.0], [175.097, 620.0], [179.054596, 121.0], [181.050201, 274.0], [212.231201, 94.0], [232.074097, 115.0], [247.096405, 177.0], [253.073105, 181.0], [295.502991, 99.0], [339.090393, 159.0], [341.293793, 102.0], [353.102692, 179.0], [369.09671, 125.0], [399.144592, 313.0], [412.401886, 107.0], [417.1586, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 532.1586 Da; putative annotation: N/A; putative formula: C29H29N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-NEB24a:scan:6101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324311", "EXTRACTSCAN": "2772", "SCANS": "2772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-ae788cd5e172e6a83c58"}, "peaks": [[57.033001, 91.0], [59.012299, 21.0], [71.0121, 24.0], [72.991501, 11.0], [83.012199, 14.0], [84.019997, 39.0], [85.027901, 999.0], [87.007202, 12.0], [96.958603, 14.0], [103.0019, 17.0], [111.007202, 32.0], [129.017899, 100.0], [147.028503, 119.0], [173.007904, 29.0], [175.038696, 19.0], [178.026398, 12.0], [191.0186, 345.0], [193.049606, 63.0], [337.091309, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 533.1247 Da; putative annotation: N/A; putative formula: C21H24N7O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:QC2:scan:5687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324312", "EXTRACTSCAN": "2773", "SCANS": "2773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9870000000-1cea60b8f90876844f78"}, "peaks": [[57.0331, 61.0], [59.012199, 24.0], [71.012199, 29.0], [72.991302, 22.0], [75.007103, 11.0], [83.012299, 12.0], [84.019997, 27.0], [85.027802, 999.0], [86.031197, 122.0], [87.006897, 15.0], [89.023003, 17.0], [92.190102, 30.0], [101.022797, 17.0], [103.002098, 23.0], [111.007202, 35.0], [129.017899, 121.0], [130.020996, 26.0], [133.012802, 20.0], [134.035706, 12.0], [137.023102, 19.0], [147.028503, 134.0], [148.031693, 20.0], [173.007599, 35.0], [178.025406, 22.0], [189.054703, 32.0], [191.0186, 597.0], [191.036606, 15.0], [192.022003, 134.0], [209.007996, 15.0], [209.029297, 930.0], [210.032806, 220.0], [223.044006, 32.0], [356.069611, 20.0], [386.0802, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 646.3711 Da; putative annotation: N/A; putative formula: C36H54O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:QC6:scan:6963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324313", "EXTRACTSCAN": "2774", "SCANS": "2774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-5900000000-02fe9e8318f610e33e4a"}, "peaks": [[59.012199, 131.0], [71.0121, 230.0], [72.991402, 398.0], [73.027802, 47.0], [75.007004, 12.0], [85.027702, 183.0], [87.007103, 19.0], [89.022697, 143.0], [95.0121, 48.0], [96.958504, 12.0], [99.007103, 23.0], [101.022697, 147.0], [103.001999, 160.0], [111.007103, 12.0], [113.022797, 473.0], [129.017807, 64.0], [131.033401, 124.0], [133.012802, 61.0], [157.012802, 49.0], [163.023407, 39.0], [175.023407, 53.0], [175.039093, 13.0], [193.034103, 999.0], [501.321991, 63.0], [663.377075, 15.0], [839.404724, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 243.1602 Da; putative annotation: N/A; putative formula: C12H17N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D1_TF_B_Hilic_Neg:scan:1086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324314", "EXTRACTSCAN": "2775", "SCANS": "2775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390000000-7ff18a5a899d1e2570d5"}, "peaks": [[112.984901, 50.0], [144.044601, 194.0], [159.031693, 43.0], [170.060104, 178.0], [173.4039, 37.0], [184.075699, 13.0], [214.158997, 20.0], [240.138107, 136.0], [241.145706, 33.0], [242.153702, 38.0], [258.14859, 999.0], [273.135712, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00564 PE 36:4 (delta mass: 164.002 Da; putative annotation: N/A; putative formula: C3N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "902.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:12373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324315", "EXTRACTSCAN": "2776", "SCANS": "2776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0389000200-6db39f69667dda0c3784"}, "peaks": [[69.421799, 15.0], [78.957497, 76.0], [121.027603, 119.0], [140.009995, 82.0], [141.014999, 73.0], [148.772705, 10.0], [152.993698, 18.0], [196.036606, 59.0], [205.194199, 24.0], [241.009003, 12.0], [255.231293, 815.0], [256.234314, 31.0], [259.241302, 84.0], [281.246704, 18.0], [303.230713, 999.0], [304.2341, 42.0], [452.274689, 57.0], [738.503723, 301.0], [739.504028, 35.0], [820.501221, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 302.0625 Da; putative annotation: N/A; putative formula: C16H16O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:8298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324316", "EXTRACTSCAN": "2777", "SCANS": "2777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3649100000-a8af6f2c984c0d9967c5"}, "peaks": [[51.825401, 28.0], [55.033199, 31.0], [62.745602, 31.0], [65.521004, 30.0], [67.761299, 38.0], [71.013397, 30.0], [74.053497, 32.0], [76.094704, 27.0], [83.049797, 130.0], [85.492996, 36.0], [88.0634, 29.0], [89.0242, 49.0], [100.465599, 31.0], [102.838997, 34.0], [105.921997, 33.0], [109.0224, 35.0], [109.383797, 31.0], [112.985199, 38.0], [114.885597, 33.0], [121.029602, 133.0], [144.770706, 42.0], [147.044998, 61.0], [159.501007, 38.0], [168.283005, 33.0], [169.014694, 47.0], [173.088104, 34.0], [179.071899, 73.0], [185.063599, 31.0], [192.313095, 34.0], [195.065994, 34.0], [199.756897, 31.0], [205.087097, 486.0], [206.090393, 63.0], [220.543503, 37.0], [327.123688, 999.0], [328.127686, 170.0], [474.790314, 42.0], [477.177185, 110.0], [480.30011, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate (delta mass: 416.1485 Da; putative annotation: N/A; putative formula: C23H20N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_GC12_01_8222:scan:426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324317", "EXTRACTSCAN": "2778", "SCANS": "2778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0920100000-89cb6519c53ce2c2c52f"}, "peaks": [[123.044502, 148.0], [137.024094, 45.0], [138.032303, 101.0], [147.081406, 16.0], [149.060593, 55.0], [151.039505, 285.0], [152.046997, 33.0], [153.054596, 106.0], [161.061707, 12.0], [163.076294, 23.0], [173.097305, 17.0], [174.067703, 22.0], [175.075394, 126.0], [179.034897, 13.0], [181.013306, 17.0], [182.0215, 291.0], [188.0466, 12.0], [189.091293, 49.0], [195.028503, 64.0], [196.037506, 749.0], [197.045197, 991.0], [198.048706, 21.0], [199.075195, 10.0], [202.064407, 14.0], [217.086899, 999.0], [218.0896, 32.0], [235.097198, 18.0], [371.153107, 21.0], [415.140503, 453.0], [416.146515, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380334-01_C34H42O18_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[3-O-acetyl-6-deoxy-2-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl, 2-acetate (delta mass: 67.9907 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_GE3_01_8226:scan:346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324318", "EXTRACTSCAN": "2779", "SCANS": "2779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0900004300-c949ec5b4ade2e79f167"}, "peaks": [[113.0298, 19.0], [117.036003, 67.0], [119.049599, 145.0], [127.931801, 15.0], [135.0448, 26.0], [144.524399, 18.0], [145.028503, 999.0], [148.920593, 15.0], [151.038498, 17.0], [163.040695, 283.0], [187.0327, 19.0], [189.051407, 18.0], [199.036301, 23.0], [227.040497, 17.0], [249.050705, 23.0], [249.071594, 36.0], [291.098907, 15.0], [340.839813, 16.0], [351.116913, 78.0], [355.216003, 10.0], [359.126709, 31.0], [377.117096, 17.0], [387.151306, 15.0], [419.140106, 154.0], [420.013, 10.0], [505.184692, 18.0], [507.147705, 13.0], [515.134583, 17.0], [537.141907, 13.0], [538.152771, 15.0], [549.033691, 15.0], [618.169495, 14.0], [635.199097, 36.0], [677.214294, 525.0], [678.221619, 47.0], [693.447205, 18.0], [695.225525, 128.0], [696.214294, 15.0], [699.106689, 16.0], [717.205017, 42.0], [737.231201, 618.0], [738.236694, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324319", "EXTRACTSCAN": "2780", "SCANS": "2780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9400000000-7c5af8c5582b10d9124b"}, "peaks": [[56.381302, 74.0], [59.013901, 999.0], [63.899899, 86.0], [70.725998, 84.0], [71.014, 847.0], [77.688698, 108.0], [78.959099, 98.0], [85.029404, 90.0], [87.008698, 113.0], [89.024498, 394.0], [91.459602, 145.0], [101.025002, 99.0], [109.029297, 422.0], [128.204102, 112.0], [137.0242, 198.0], [144.617294, 93.0], [172.330704, 89.0], [179.057098, 239.0], [181.014999, 170.0], [203.629593, 100.0], [224.186798, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of URIDINE 5'-DIPHOSPHATE (delta mass: 718.3019 Da; putative annotation: N/A; putative formula: C39H47N2O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1121.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324320", "EXTRACTSCAN": "2781", "SCANS": "2781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0201900000-d4858f6451a7c6d349cd"}, "peaks": [[111.016701, 38.0], [111.017799, 65.0], [111.018898, 80.0], [111.019997, 58.0], [111.021103, 32.0], [158.919098, 17.0], [158.921005, 44.0], [158.922897, 75.0], [158.924805, 88.0], [158.926697, 63.0], [158.928604, 34.0], [272.950714, 17.0], [272.954987, 28.0], [272.95929, 32.0], [272.963593, 23.0], [305.005402, 20.0], [305.010406, 42.0], [305.015503, 63.0], [305.020508, 60.0], [305.025604, 37.0], [371.158203, 18.0], [384.968506, 39.0], [384.975708, 74.0], [384.98291, 107.0], [384.98999, 96.0], [384.997192, 59.0], [385.004395, 25.0], [402.963287, 37.0], [402.971008, 131.0], [402.978699, 414.0], [402.986389, 736.0], [402.993988, 999.0], [403.001709, 820.0], [403.009399, 489.0], [403.01709, 182.0], [403.024689, 49.0], [699.274597, 20.0], [699.292114, 23.0], [797.207092, 20.0], [797.228394, 44.0], [797.249817, 69.0], [797.271118, 70.0], [797.29248, 45.0], [797.313782, 21.0], [1121.21875, 40.0], [1121.254272, 75.0], [1121.289917, 110.0], [1121.325562, 99.0], [1121.361206, 61.0], [1121.396851, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 46.3311 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324321", "EXTRACTSCAN": "2782", "SCANS": "2782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-2597000000-29526402256997f5863f"}, "peaks": [[59.012402, 188.0], [66.015297, 19.0], [71.012299, 46.0], [87.007301, 12.0], [89.022903, 165.0], [101.022903, 51.0], [113.0233, 42.0], [119.033501, 73.0], [131.033707, 17.0], [141.016098, 311.0], [143.033997, 35.0], [161.0448, 53.0], [179.055695, 260.0], [223.018799, 11.0], [229.195801, 12.0], [277.218414, 13.0], [279.232208, 317.0], [283.243988, 33.0], [283.265198, 999.0], [284.267303, 55.0], [305.250488, 28.0], [327.2323, 74.0], [341.108185, 965.0], [342.111115, 23.0], [387.257294, 28.0], [387.293488, 47.0], [387.330597, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 46.5511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:3297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324322", "EXTRACTSCAN": "2783", "SCANS": "2783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005c-1395000000-6ce2a7cbf32ce4040884"}, "peaks": [[59.012402, 187.0], [66.224197, 17.0], [71.012398, 55.0], [73.028099, 21.0], [75.043701, 19.0], [89.022903, 174.0], [101.023003, 52.0], [113.023399, 50.0], [119.033501, 83.0], [125.095802, 10.0], [131.033707, 19.0], [141.016098, 235.0], [143.034103, 41.0], [149.044601, 12.0], [161.044907, 51.0], [179.055695, 271.0], [277.218414, 20.0], [279.2323, 962.0], [280.237396, 61.0], [281.247986, 10.0], [283.242706, 47.0], [283.265411, 999.0], [284.267212, 93.0], [305.250885, 18.0], [327.232208, 109.0], [341.108307, 961.0], [342.111511, 71.0], [387.259308, 16.0], [387.292908, 44.0], [387.312897, 15.0], [388.157196, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 204.2095 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:32:scan:4030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324323", "EXTRACTSCAN": "2784", "SCANS": "2784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-6f7f2ce6d81d766d0965"}, "peaks": [[83.014297, 32.0], [83.050697, 10.0], [107.0149, 25.0], [111.082802, 92.0], [125.025002, 63.0], [125.097801, 34.0], [129.092697, 27.0], [143.107498, 81.0], [151.003098, 310.0], [169.012894, 999.0], [170.016205, 22.0], [171.101501, 15.0], [173.080093, 39.0], [187.095993, 16.0], [229.108093, 21.0], [247.118607, 18.0], [311.129211, 11.0], [311.223602, 23.0], [373.22229, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pravastatin (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324324", "EXTRACTSCAN": "2785", "SCANS": "2785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9604100000-2a0276bcbb3a98430e98"}, "peaks": [[59.012501, 999.0], [67.517197, 10.0], [71.012299, 18.0], [73.028198, 11.0], [85.028198, 327.0], [92.618797, 13.0], [101.023102, 23.0], [101.059502, 658.0], [106.644203, 14.0], [108.989799, 23.0], [109.028503, 15.0], [111.005203, 19.0], [124.505898, 12.0], [124.553398, 12.0], [127.000298, 22.0], [128.034103, 11.0], [135.0439, 15.0], [141.070099, 79.0], [153.1474, 14.0], [199.112701, 23.0], [201.3815, 12.0], [285.1138, 15.0], [285.149994, 16.0], [303.160309, 305.0], [304.164703, 13.0], [321.171204, 291.0], [322.174713, 20.0], [329.234497, 73.0], [365.665894, 14.0], [423.238312, 207.0], [424.244293, 21.0], [452.159912, 13.0], [491.226898, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 548.1909 Da; putative annotation: N/A; putative formula: C20H42N2O7P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324325", "EXTRACTSCAN": "2786", "SCANS": "2786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-7911100000-b635f9fc0e7626ddb3cf"}, "peaks": [[52.006901, 158.0], [59.012501, 804.0], [68.775597, 177.0], [71.012497, 824.0], [83.845703, 201.0], [89.023102, 999.0], [101.023201, 999.0], [107.101898, 195.0], [113.023201, 560.0], [119.033699, 390.0], [125.0233, 434.0], [130.126801, 239.0], [132.947098, 236.0], [143.034607, 246.0], [151.039597, 310.0], [221.067001, 272.0], [248.543106, 225.0], [297.007202, 212.0], [323.097595, 421.0], [410.802795, 206.0], [454.094696, 246.0], [524.995178, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 299.1447 Da; putative annotation: N/A; putative formula: C8H21N5O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-SEN12c:scan:5835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324326", "EXTRACTSCAN": "2787", "SCANS": "2787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9316000000-487b75875f982414a421"}, "peaks": [[57.032902, 17.0], [58.004299, 35.0], [59.012199, 806.0], [59.014702, 13.0], [60.015598, 101.0], [71.012199, 180.0], [72.015602, 37.0], [72.991501, 34.0], [73.027802, 12.0], [85.027802, 149.0], [86.031303, 44.0], [87.0075, 13.0], [89.022697, 208.0], [90.0261, 39.0], [92.189796, 13.0], [96.958397, 167.0], [101.022903, 166.0], [102.026199, 45.0], [113.022903, 84.0], [114.026497, 32.0], [119.033302, 88.0], [119.694603, 11.0], [120.036598, 25.0], [131.033493, 11.0], [163.111298, 135.0], [164.114899, 185.0], [191.018799, 15.0], [193.035202, 18.0], [193.5354, 13.0], [207.101898, 78.0], [208.105499, 117.0], [209.0298, 20.0], [211.033203, 16.0], [290.113495, 19.0], [307.121704, 24.0], [308.125092, 301.0], [388.169312, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 255.969 Da; putative annotation: N/A; putative formula: C10H8O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P6_C1-C12_NEG:scan:1747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324327", "EXTRACTSCAN": "2788", "SCANS": "2788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0900000000-7eec198c386c14db2368"}, "peaks": [[56.045101, 17.0], [59.4547, 17.0], [96.128998, 17.0], [118.966103, 19.0], [119.935303, 18.0], [123.730598, 15.0], [128.044998, 45.0], [128.049896, 999.0], [129.053894, 65.0], [144.045807, 16.0], [144.890793, 20.0], [172.039505, 273.0], [173.520798, 330.0], [177.031799, 17.0], [194.891098, 16.0], [228.984802, 29.0], [246.008698, 19.0], [250.311401, 18.0], [274.004791, 63.0], [386.49649, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381053-01_C31H44O12_beta-D-Glucopyranoside, 5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)- (delta mass: 46.002 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8275:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324328", "EXTRACTSCAN": "2789", "SCANS": "2789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0020109000-2db70bf3d4b07a60348e"}, "peaks": [[101.022598, 15.0], [113.025497, 31.0], [159.032196, 17.0], [163.061905, 14.0], [177.0905, 26.0], [299.167114, 301.0], [461.217285, 207.0], [607.276794, 999.0], [608.280212, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 352.1632 Da; putative annotation: N/A; putative formula: C17H24N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8379:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324329", "EXTRACTSCAN": "2790", "SCANS": "2790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-98b510be73a304d676e8"}, "peaks": [[116.0513, 81.0], [243.092697, 20.0], [245.110306, 94.0], [305.129486, 999.0], [306.13031, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 686.3544 Da; putative annotation: N/A; putative formula: C33H55N2O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1006.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324330", "EXTRACTSCAN": "2791", "SCANS": "2791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0907002000-1f16de4921713e8f1fa2"}, "peaks": [[73.705399, 13.0], [73.709198, 17.0], [91.944702, 14.0], [126.091599, 18.0], [130.0858, 69.0], [161.096207, 18.0], [163.111694, 999.0], [165.127106, 12.0], [191.107407, 21.0], [276.196991, 116.0], [320.186707, 885.0], [605.669128, 10.0], [663.36438, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 165.0439 Da; putative annotation: N/A; putative formula: C9H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324331", "EXTRACTSCAN": "2792", "SCANS": "2792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5912000000-5a93d9b13cb7bcb60153"}, "peaks": [[59.012299, 314.0], [61.987, 57.0], [66.027496, 26.0], [70.217796, 26.0], [71.012398, 298.0], [73.028297, 27.0], [80.963799, 48.0], [89.023102, 669.0], [92.657997, 36.0], [92.6632, 40.0], [101.0233, 290.0], [111.386803, 30.0], [111.670197, 30.0], [113.023201, 69.0], [119.033798, 295.0], [120.044197, 193.0], [130.247406, 31.0], [135.043106, 29.0], [138.054993, 383.0], [150.055298, 122.0], [158.446106, 38.0], [164.034607, 999.0], [164.071106, 121.0], [173.104507, 42.0], [228.171295, 59.0], [230.151398, 112.0], [260.924988, 28.0], [272.174591, 70.0], [299.6633, 34.0], [300.110596, 353.0], [344.100098, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-indol-4-ol (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-03:scan:732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324332", "EXTRACTSCAN": "2793", "SCANS": "2793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-13375b607fac52b9cb1a"}, "peaks": [[69.033997, 55.0], [71.013199, 13.0], [78.958603, 32.0], [85.028999, 11.0], [87.008301, 18.0], [87.0448, 66.0], [104.0504, 51.0], [113.0243, 41.0], [118.966103, 19.0], [131.038193, 45.0], [132.045395, 999.0], [133.048798, 99.0], [146.961197, 62.0], [157.014206, 206.0], [158.0177, 32.0], [175.024704, 22.0], [176.035294, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 460.3195 Da; putative annotation: N/A; putative formula: C29H48S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:2638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324333", "EXTRACTSCAN": "2794", "SCANS": "2794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9600000000-0573491344c38154607c"}, "peaks": [[58.005402, 12.0], [59.013302, 798.0], [68.994904, 16.0], [71.013199, 575.0], [72.9925, 42.0], [73.029099, 15.0], [85.028999, 74.0], [87.008301, 46.0], [89.0243, 999.0], [95.013397, 33.0], [100.9608, 14.0], [101.024498, 426.0], [112.985802, 60.0], [113.016602, 10.0], [113.024696, 302.0], [119.034897, 343.0], [125.097198, 26.0], [131.035095, 46.0], [143.035294, 110.0], [149.0466, 27.0], [161.025101, 40.0], [161.046097, 102.0], [179.055405, 343.0], [187.098007, 10.0], [219.029602, 11.0], [311.172607, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_B11_blank3:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324334", "EXTRACTSCAN": "2795", "SCANS": "2795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5930000000-8b9f698e184067a1d054"}, "peaks": [[52.2295, 26.0], [59.013199, 169.0], [60.239498, 23.0], [68.755203, 26.0], [71.013397, 173.0], [73.028999, 76.0], [76.969597, 61.0], [80.916496, 109.0], [85.029198, 38.0], [88.650497, 26.0], [89.023903, 41.0], [90.4571, 25.0], [94.980698, 61.0], [101.024399, 114.0], [118.980698, 69.0], [163.061707, 31.0], [181.055405, 29.0], [181.059692, 18.0], [181.071793, 999.0], [185.506607, 29.0], [199.856094, 31.0], [205.017303, 98.0], [223.028503, 284.0], [243.034698, 102.0], [250.8004, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.2009 Da; putative annotation: N/A; putative formula: C17H24N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324335", "EXTRACTSCAN": "2796", "SCANS": "2796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9602100000-3727eceae93eab2f1899"}, "peaks": [[59.014, 893.0], [71.013802, 829.0], [73.030197, 199.0], [85.030502, 202.0], [89.024399, 999.0], [95.730499, 100.0], [101.024498, 542.0], [102.776604, 108.0], [113.0252, 317.0], [119.0354, 210.0], [131.036301, 207.0], [149.046494, 271.0], [149.114304, 106.0], [161.0466, 322.0], [191.058701, 110.0], [196.943802, 112.0], [222.973297, 177.0], [293.121613, 95.0], [301.071686, 418.0], [331.175415, 216.0], [373.143585, 300.0], [463.232513, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 230.0362 Da; putative annotation: N/A; putative formula: C8H10N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC4_2:scan:1812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324336", "EXTRACTSCAN": "2797", "SCANS": "2797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-9130000000-17fa01df25914a06a3fe"}, "peaks": [[60.798401, 57.0], [74.072098, 62.0], [79.957802, 999.0], [80.965599, 389.0], [91.971703, 75.0], [91.9767, 149.0], [124.249802, 64.0], [132.047195, 126.0], [133.595703, 59.0], [133.859207, 68.0], [210.023102, 75.0], [212.003098, 568.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Di-p-coumaroylputrescine (delta mass: 1141.5279 Da; putative annotation: N/A; putative formula: C64H71N9O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1520.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3301:scan:274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324337", "EXTRACTSCAN": "2798", "SCANS": "2798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0249000000-f06c6ee4eea280b934e8"}, "peaks": [[119.050797, 294.0], [120.054001, 28.0], [145.028, 13.0], [216.104797, 16.0], [233.130493, 11.0], [259.109406, 582.0], [260.112, 69.0], [379.167603, 999.0], [380.169495, 217.0], [381.174591, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (delta mass: 90.031 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:1994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324338", "EXTRACTSCAN": "2799", "SCANS": "2799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0501091000-4ccc3850f02d06652d41"}, "peaks": [[89.025101, 14.0], [119.033302, 16.0], [128.034302, 11.0], [132.021103, 12.0], [160.017303, 94.0], [175.041199, 391.0], [193.052307, 75.0], [320.117188, 12.0], [324.167786, 16.0], [337.095093, 51.0], [341.111511, 73.0], [343.172394, 20.0], [431.212585, 22.0], [445.230988, 22.0], [517.109314, 24.0], [517.158691, 999.0], [517.217224, 12.0], [607.213623, 32.0], [607.26178, 47.0], [607.286377, 26.0], [607.304321, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid benzyl ester (delta mass: 80.0605 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_3_NEG_C18:scan:10426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324339", "EXTRACTSCAN": "2800", "SCANS": "2800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dm-5965000000-2bd44f8eeb2e0351e73b"}, "peaks": [[60.496498, 31.0], [80.683502, 32.0], [80.965202, 61.0], [91.055, 41.0], [92.026703, 127.0], [93.0345, 282.0], [96.959999, 555.0], [121.020798, 37.0], [121.029404, 568.0], [136.052902, 272.0], [147.045105, 183.0], [156.066299, 104.0], [159.101898, 56.0], [173.189194, 39.0], [175.076996, 80.0], [178.291, 38.0], [180.041901, 41.0], [190.051407, 215.0], [197.060898, 111.0], [199.076401, 87.0], [219.066498, 125.0], [223.135803, 42.0], [227.046997, 66.0], [227.072006, 999.0], [249.150696, 40.0], [257.823914, 35.0], [292.09549, 75.0], [307.030396, 102.0], [307.118286, 157.0], [307.157806, 103.0], [307.195404, 672.0], [307.234009, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric acid (delta mass: 112.0089 Da; putative annotation: N/A; putative formula: C4H4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:3178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324340", "EXTRACTSCAN": "2801", "SCANS": "2801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-a1b6905cb55959cc6c92"}, "peaks": [[69.008598, 41.0], [69.008797, 80.0], [69.009102, 120.0], [69.009399, 115.0], [69.009598, 72.0], [69.009903, 31.0], [96.018898, 25.0], [96.019402, 85.0], [96.019798, 175.0], [96.020302, 270.0], [96.020699, 269.0], [96.021202, 172.0], [96.021599, 81.0], [96.022003, 20.0], [96.9599, 24.0], [96.960403, 22.0], [97.003403, 20.0], [97.003899, 38.0], [97.004402, 54.0], [97.004799, 47.0], [97.005302, 28.0], [124.012001, 18.0], [124.012703, 40.0], [124.013298, 134.0], [124.014, 414.0], [124.014603, 734.0], [124.015297, 999.0], [124.015999, 823.0], [124.016602, 491.0], [124.017303, 182.0], [124.017899, 46.0], [125.018097, 28.0], [125.0187, 36.0], [125.019402, 27.0], [142.0242, 18.0], [142.024994, 35.0], [142.025803, 51.0], [142.026596, 45.0], [142.027405, 27.0], [167.017502, 24.0], [167.018494, 95.0], [167.019501, 234.0], [167.020493, 385.0], [167.021606, 441.0], [167.022598, 310.0], [167.023605, 168.0], [167.024597, 52.0], [168.024094, 22.0], [168.025101, 25.0], [168.026093, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 342.0925 Da; putative annotation: N/A; putative formula: C19H18O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run972:scan:1061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324341", "EXTRACTSCAN": "2802", "SCANS": "2802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvi-0914003000-4ed66a01cc17593e50af"}, "peaks": [[85.029503, 19.0], [89.024399, 44.0], [101.024498, 42.0], [108.017601, 17.0], [108.021797, 510.0], [108.026199, 13.0], [109.029602, 263.0], [113.024597, 40.0], [119.034897, 24.0], [121.029701, 15.0], [123.045303, 18.0], [147.901993, 10.0], [147.911102, 19.0], [147.920898, 23.0], [147.929504, 16.0], [151.040207, 20.0], [152.011597, 999.0], [153.019394, 344.0], [163.039993, 24.0], [165.019302, 26.0], [202.078796, 343.0], [202.101196, 33.0], [315.056, 17.0], [315.072388, 989.0], [319.103607, 143.0], [341.068787, 40.0], [341.087708, 19.0], [657.164612, 988.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amorfrutin 2 (delta mass: 71.985 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin:scan:2321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324342", "EXTRACTSCAN": "2803", "SCANS": "2803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0039000000-69f90a81314cbb5e61ba"}, "peaks": [[76.292702, 10.0], [151.112396, 15.0], [160.841904, 12.0], [219.1745, 20.0], [224.946594, 13.0], [233.192093, 16.0], [243.175507, 158.0], [261.186188, 169.0], [305.175995, 999.0], [333.170197, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 258.1465 Da; putative annotation: N/A; putative formula: C13H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324343", "EXTRACTSCAN": "2804", "SCANS": "2804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8309000000-77b23a20c2fb0af9cc34"}, "peaks": [[51.898701, 19.0], [58.0047, 38.0], [59.009499, 38.0], [59.012501, 903.0], [71.012497, 417.0], [71.440399, 55.0], [72.991501, 40.0], [77.782204, 23.0], [83.012199, 28.0], [85.028099, 76.0], [85.1334, 22.0], [89.023003, 230.0], [93.033302, 207.0], [101.022903, 235.0], [113.022903, 104.0], [119.033302, 171.0], [137.022995, 172.0], [171.100998, 31.0], [185.117401, 43.0], [193.115707, 24.0], [201.112, 38.0], [246.452393, 26.0], [345.228485, 31.0], [347.078094, 127.0], [347.120087, 36.0], [347.171997, 928.0], [347.242096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid benzyl ester (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_41NEG:scan:5142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324344", "EXTRACTSCAN": "2805", "SCANS": "2805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-2891000000-988ce026c90d3e3402e3"}, "peaks": [[60.201401, 22.0], [60.500401, 19.0], [70.098801, 17.0], [78.463501, 20.0], [79.957298, 20.0], [80.0382, 25.0], [82.066299, 38.0], [92.026901, 90.0], [93.034698, 181.0], [94.254204, 19.0], [99.495499, 21.0], [99.678001, 18.0], [107.061699, 35.0], [107.343697, 21.0], [121.0298, 285.0], [121.077698, 30.0], [123.093002, 50.0], [124.490196, 26.0], [127.315399, 21.0], [131.893906, 20.0], [139.639297, 20.0], [143.487793, 19.0], [144.525894, 22.0], [149.072006, 32.0], [149.368301, 18.0], [150.080399, 19.0], [167.082993, 777.0], [173.473907, 41.0], [187.007706, 27.0], [197.061005, 84.0], [199.077103, 46.0], [227.072205, 999.0], [239.141006, 767.0], [304.575714, 23.0], [307.029297, 327.0], [307.127289, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 113.9927 Da; putative annotation: N/A; putative formula: H-2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_GF_1:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324345", "EXTRACTSCAN": "2806", "SCANS": "2806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-2940000000-3d40aecc2be1867a1716"}, "peaks": [[59.584999, 11.0], [68.994598, 328.0], [74.005898, 157.0], [80.963898, 16.0], [89.181801, 12.0], [95.599297, 13.0], [95.755699, 11.0], [112.0215, 187.0], [112.039299, 22.0], [112.823303, 10.0], [112.977402, 11.0], [112.984398, 999.0], [112.997597, 17.0], [113.9879, 18.0], [143.063705, 307.0], [162.021805, 14.0], [171.058701, 91.0], [171.102005, 15.0], [176.996994, 15.0], [181.008408, 17.0], [204.9897, 17.0], [215.048798, 710.0], [215.0728, 24.0], [216.052597, 29.0], [224.996201, 24.0], [240.989105, 14.0], [268.983704, 35.0], [288.990112, 35.0], [308.989899, 13.0], [328.986908, 71.0], [329.234985, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosamine 6-phosphate (delta mass: 281.0263 Da; putative annotation: N/A; putative formula: C14H7N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_A1-A12_NEG:scan:324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324346", "EXTRACTSCAN": "2807", "SCANS": "2807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9550000000-cd0784b357a3f5958110"}, "peaks": [[53.365601, 14.0], [62.243999, 14.0], [78.958603, 145.0], [84.5718, 16.0], [96.965797, 60.0], [96.969002, 999.0], [128.260803, 15.0], [132.292007, 16.0], [138.979904, 18.0], [139.340393, 15.0], [154.934296, 16.0], [173.5159, 29.0], [173.524994, 268.0], [198.918594, 94.0], [199.000504, 232.0], [208.663193, 15.0], [216.927795, 23.0], [240.026993, 186.0], [240.929398, 35.0], [258.037598, 495.0], [259.042908, 23.0], [523.002991, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 164.0057 Da; putative annotation: N/A; putative formula: C5H9O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51RM_BESC-470-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run917:scan:4671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324347", "EXTRACTSCAN": "2808", "SCANS": "2808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4509110000-e5892a9e9051a7bffee7"}, "peaks": [[58.005501, 11.0], [59.013199, 92.0], [71.013397, 116.0], [72.992798, 11.0], [87.008904, 11.0], [89.0242, 272.0], [101.024399, 106.0], [113.024597, 72.0], [119.035103, 112.0], [141.017105, 25.0], [143.035294, 22.0], [153.017105, 11.0], [161.045807, 25.0], [163.040207, 162.0], [179.056198, 143.0], [183.028198, 11.0], [341.108887, 999.0], [363.092102, 45.0], [423.112213, 141.0], [445.095093, 90.0], [505.109497, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 81.9544 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324348", "EXTRACTSCAN": "2809", "SCANS": "2809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-20aa217bcea457ab86d4"}, "peaks": [[41.999699, 13.0], [44.016102, 11.0], [57.971001, 11.0], [59.012501, 11.0], [61.986698, 51.0], [63.733799, 11.0], [65.007896, 11.0], [66.010002, 11.0], [68.995796, 25.0], [73.025497, 11.0], [74.030502, 11.0], [78.034897, 51.0], [79.037498, 13.0], [79.958504, 25.0], [80.724403, 11.0], [80.965698, 25.0], [81.9487, 38.0], [82.959396, 51.0], [84.084503, 11.0], [91.037201, 13.0], [92.051102, 13.0], [96.044197, 11.0], [105.020798, 38.0], [106.028503, 157.0], [107.033699, 25.0], [108.042198, 25.0], [110.0336, 13.0], [122.023598, 158.0], [123.006699, 25.0], [124.0392, 76.0], [126.896301, 13.0], [134.061798, 25.0], [143.021301, 13.0], [149.580704, 13.0], [150.019302, 999.0], [151.017593, 25.0], [152.024506, 91.0], [153.0746, 13.0], [159.002808, 11.0], [160.074905, 11.0], [164.891907, 11.0], [166.016296, 11.0], [168.076096, 13.0], [188.032593, 13.0], [202.029999, 11.0], [205.047501, 11.0], [228.990204, 11.0], [229.969498, 13.0], [231.825195, 25.0], [232.043594, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Creatinine; LC-tDDA; CE10 (delta mass: 72.0576 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_13_HILICneg:scan:4272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324349", "EXTRACTSCAN": "2810", "SCANS": "2810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-9ba984fcfc5d20052d5a"}, "peaks": [[41.998501, 33.0], [112.041496, 26.0], [112.051804, 680.0], [113.072304, 47.0], [125.873497, 41.0], [128.035706, 120.0], [140.073105, 32.0], [140.879303, 25.0], [146.868301, 31.0], [166.098404, 48.0], [182.094101, 56.0], [184.062607, 73.0], [184.109299, 999.0], [184.169006, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 470.3755 Da; putative annotation: N/A; putative formula: C31H50O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.432000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_21RZM_BESC-258-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run518:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324350", "EXTRACTSCAN": "2811", "SCANS": "2811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400002000-ee8cb67087675e3942c2"}, "peaks": [[58.005299, 11.0], [59.013199, 999.0], [61.987801, 12.0], [71.013298, 132.0], [72.992699, 11.0], [85.029099, 13.0], [87.008598, 16.0], [89.024101, 293.0], [101.0243, 104.0], [113.024399, 78.0], [119.034897, 136.0], [131.034805, 14.0], [143.034698, 49.0], [149.0457, 14.0], [161.045303, 47.0], [179.056, 302.0], [239.077103, 29.0], [353.341095, 13.0], [649.431702, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Catechin 7-arabinofuranoside (delta mass: 290.0797 Da; putative annotation: N/A; putative formula: C8H14N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096890_n:scan:820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324351", "EXTRACTSCAN": "2812", "SCANS": "2812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0490000000-2f23e75badad04c9ac6b"}, "peaks": [[89.022697, 11.0], [97.028, 21.0], [109.028198, 46.0], [123.043701, 24.0], [125.023102, 139.0], [126.026497, 16.0], [137.0233, 154.0], [139.038696, 10.0], [149.023193, 15.0], [151.039307, 44.0], [161.0233, 40.0], [161.059601, 12.0], [165.018906, 46.0], [167.034103, 21.0], [175.038696, 13.0], [179.033798, 75.0], [187.039505, 24.0], [188.048096, 12.0], [203.070999, 85.0], [205.050507, 88.0], [218.064301, 10.0], [221.081406, 14.0], [227.071106, 11.0], [231.123795, 12.0], [233.102997, 26.0], [245.081802, 179.0], [247.061798, 19.0], [271.062592, 12.0], [289.072113, 999.0], [331.083099, 35.0], [409.083496, 12.0], [421.112213, 17.0], [425.743713, 11.0], [449.108887, 21.0], [451.112396, 18.0], [469.113892, 12.0], [601.155029, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 221.1051 Da; putative annotation: N/A; putative formula: C12H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324352", "EXTRACTSCAN": "2813", "SCANS": "2813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9620000000-0e95e769245a5aa88284"}, "peaks": [[52.4011, 118.0], [52.799999, 130.0], [52.9632, 104.0], [55.063702, 99.0], [57.033298, 130.0], [59.012501, 296.0], [63.664799, 140.0], [65.584, 116.0], [71.012497, 889.0], [72.991699, 406.0], [85.027901, 999.0], [86.806099, 153.0], [89.023102, 160.0], [95.012398, 307.0], [113.023102, 994.0], [115.002197, 261.0], [120.849503, 144.0], [121.028099, 239.0], [129.845795, 143.0], [133.012695, 218.0], [148.075699, 766.0], [219.423798, 142.0], [220.097305, 575.0], [242.127304, 234.0], [271.264801, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 228.0994 Da; putative annotation: N/A; putative formula: C11H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324353", "EXTRACTSCAN": "2814", "SCANS": "2814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7901100000-359f6437dd3b0056f13c"}, "peaks": [[55.017502, 53.0], [59.009499, 51.0], [59.012501, 999.0], [68.996803, 53.0], [69.033302, 44.0], [70.633301, 88.0], [70.636703, 50.0], [71.012497, 690.0], [73.028, 77.0], [75.007401, 81.0], [83.012901, 53.0], [85.028099, 154.0], [89.023003, 343.0], [93.033401, 47.0], [95.012802, 51.0], [101.023102, 281.0], [107.085098, 66.0], [108.020203, 250.0], [109.064499, 77.0], [113.022797, 178.0], [116.101799, 47.0], [119.033501, 164.0], [121.028198, 55.0], [121.064201, 224.0], [122.035202, 56.0], [123.007004, 65.0], [123.043602, 174.0], [125.022598, 50.0], [133.064102, 152.0], [136.015503, 64.0], [138.030807, 47.0], [150.030899, 252.0], [151.038101, 55.0], [151.075195, 130.0], [161.022598, 43.0], [162.030807, 86.0], [165.054398, 283.0], [165.090302, 41.0], [177.054001, 71.0], [178.026306, 158.0], [183.065399, 56.0], [193.048706, 232.0], [195.065704, 85.0], [227.091202, 334.0], [313.130005, 88.0], [357.119385, 145.0], [377.147491, 184.0], [389.087799, 203.0], [389.144196, 140.0], [407.155304, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 100.052 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:1853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324354", "EXTRACTSCAN": "2815", "SCANS": "2815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9670000000-960460edbbbb053bb026"}, "peaks": [[55.929699, 45.0], [59.012501, 934.0], [71.012398, 414.0], [71.048897, 44.0], [72.9916, 46.0], [77.655701, 45.0], [79.956001, 61.0], [80.034203, 45.0], [80.9636, 67.0], [82.959602, 111.0], [85.028099, 95.0], [89.023003, 176.0], [95.012398, 54.0], [96.958702, 101.0], [98.009003, 43.0], [99.043602, 194.0], [101.023003, 169.0], [109.028397, 50.0], [112.834198, 41.0], [113.022797, 75.0], [117.0541, 403.0], [119.033401, 123.0], [121.027702, 47.0], [123.044403, 60.0], [135.0439, 78.0], [137.022995, 49.0], [151.074997, 67.0], [161.022995, 96.0], [163.038406, 92.0], [173.059601, 54.0], [175.037994, 65.0], [179.055603, 48.0], [191.033997, 198.0], [191.070404, 41.0], [227.707397, 47.0], [235.023605, 127.0], [235.060104, 155.0], [235.097794, 89.0], [263.840515, 49.0], [276.047913, 41.0], [279.056091, 316.0], [279.080688, 77.0], [279.109009, 999.0], [279.230499, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-Methylgallic acid (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:1547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324355", "EXTRACTSCAN": "2816", "SCANS": "2816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9710000000-9808470a26c823d4cb88"}, "peaks": [[57.881699, 41.0], [59.673, 40.0], [65.002098, 43.0], [67.017601, 337.0], [69.033302, 155.0], [69.574501, 234.0], [71.012497, 46.0], [72.9916, 50.0], [79.017899, 57.0], [81.033302, 135.0], [83.048798, 61.0], [83.935501, 39.0], [85.028397, 50.0], [93.0336, 57.0], [95.012604, 999.0], [95.049202, 139.0], [95.796204, 46.0], [96.780998, 69.0], [96.958397, 53.0], [97.028297, 123.0], [104.260902, 46.0], [107.048897, 67.0], [107.870903, 41.0], [109.028297, 119.0], [109.064301, 43.0], [111.044098, 46.0], [113.059998, 45.0], [116.996399, 45.0], [120.889099, 45.0], [121.064201, 64.0], [123.007301, 354.0], [123.043701, 79.0], [124.015099, 62.0], [125.023201, 55.0], [132.709396, 48.0], [134.558502, 42.0], [139.0392, 79.0], [140.010406, 43.0], [151.002396, 143.0], [155.033798, 168.0], [157.049698, 43.0], [165.054596, 67.0], [166.997803, 43.0], [181.019196, 48.0], [183.014206, 70.0], [183.029007, 428.0], [183.064606, 78.0], [194.951401, 43.0], [227.018997, 173.0], [227.056, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine Monophosphate (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_01:scan:6682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324356", "EXTRACTSCAN": "2817", "SCANS": "2817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2009000000-9137635187e2bf182d27"}, "peaks": [[78.958, 253.0], [96.968597, 61.0], [134.046295, 18.0], [158.915207, 17.0], [211.000793, 80.0], [328.045197, 13.0], [346.055695, 999.0], [426.014587, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU115252 Carabersat|N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-fluorobenzamide (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_499:scan:6442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324357", "EXTRACTSCAN": "2818", "SCANS": "2818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pt-0692000000-2f750929dbe8641c1e4e"}, "peaks": [[66.664597, 24.0], [74.601799, 24.0], [118.742996, 28.0], [135.045502, 162.0], [137.040604, 119.0], [138.036194, 250.0], [160.040497, 540.0], [177.072403, 144.0], [189.289307, 25.0], [190.095596, 26.0], [217.086594, 55.0], [283.065094, 49.0], [284.072815, 575.0], [298.088806, 999.0], [320.109192, 119.0], [338.120514, 273.0], [356.130188, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 518.1635 Da; putative annotation: N/A; putative formula: C22H30O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:2413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324358", "EXTRACTSCAN": "2819", "SCANS": "2819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fka-5900000000-561d38298c68bf405a6a"}, "peaks": [[55.893902, 30.0], [59.012501, 462.0], [67.017097, 31.0], [68.996696, 109.0], [69.033096, 58.0], [71.012497, 367.0], [72.991798, 46.0], [73.028, 110.0], [89.023102, 360.0], [93.032799, 67.0], [93.203796, 30.0], [95.0485, 60.0], [99.007301, 172.0], [101.022797, 270.0], [105.677803, 30.0], [108.020103, 45.0], [111.007202, 54.0], [113.022797, 39.0], [121.027802, 111.0], [122.035599, 262.0], [123.043602, 658.0], [131.033295, 110.0], [149.023193, 64.0], [149.044006, 555.0], [150.031296, 42.0], [151.026306, 54.0], [151.038605, 999.0], [191.055206, 81.0], [197.082199, 39.0], [223.058502, 45.0], [238.202805, 34.0], [250.255798, 30.0], [251.075806, 52.0], [293.088287, 34.0], [294.841888, 32.0], [311.09729, 88.0], [535.165222, 132.0], [669.213074, 42.0], [687.212097, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 448.3186 Da; putative annotation: N/A; putative formula: C27H44O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:4972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324359", "EXTRACTSCAN": "2820", "SCANS": "2820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9631101000-d741c389be16ab2914b1"}, "peaks": [[59.014, 999.0], [61.820301, 349.0], [71.014, 799.0], [89.024498, 980.0], [99.221199, 400.0], [101.025002, 453.0], [113.025597, 352.0], [119.035202, 558.0], [136.450195, 347.0], [164.662796, 338.0], [190.364197, 338.0], [210.017303, 610.0], [238.296097, 361.0], [260.781311, 417.0], [357.94281, 416.0], [447.311005, 614.0], [627.36792, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 36.9949 Da; putative annotation: N/A; putative formula: C2H-1N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:QC_1_1:scan:407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324360", "EXTRACTSCAN": "2821", "SCANS": "2821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2910000000-cb40202179c3437ef05b"}, "peaks": [[59.012199, 32.0], [71.012199, 44.0], [72.991402, 15.0], [73.027802, 15.0], [80.915199, 14.0], [84.043701, 25.0], [88.038696, 57.0], [89.022797, 155.0], [101.022797, 66.0], [102.054398, 12.0], [119.033501, 11.0], [121.990303, 25.0], [127.868698, 15.0], [128.033905, 152.0], [146.044998, 45.0], [163.059204, 10.0], [174.076096, 51.0], [181.070694, 999.0], [182.074097, 111.0], [183.074707, 26.0], [185.952896, 26.0], [200.055405, 37.0], [217.029205, 19.0], [217.047806, 135.0], [218.048004, 13.0], [218.067398, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 154.0361 Da; putative annotation: N/A; putative formula: C2H2N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF78_NEG:scan:3994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324361", "EXTRACTSCAN": "2822", "SCANS": "2822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-9722f30f2cca9a9f69ba"}, "peaks": [[71.0131, 15.0], [75.008202, 140.0], [85.0289, 24.0], [87.008003, 37.0], [99.008202, 71.0], [129.0186, 222.0], [173.473495, 30.0], [177.039597, 25.0], [195.050095, 999.0], [341.450806, 10.0], [349.085693, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 35.9779 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098335_n:scan:1321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324362", "EXTRACTSCAN": "2823", "SCANS": "2823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5240900000-6422d01e30345172bc7a"}, "peaks": [[51.862099, 14.0], [59.009701, 18.0], [59.012402, 242.0], [68.474998, 20.0], [68.555298, 16.0], [71.012299, 60.0], [73.028, 35.0], [78.957603, 27.0], [83.048599, 22.0], [85.028, 55.0], [89.023102, 23.0], [96.958801, 40.0], [99.043404, 24.0], [101.023102, 76.0], [113.023102, 25.0], [115.0383, 21.0], [117.533401, 20.0], [123.239304, 19.0], [132.742706, 21.0], [165.037994, 22.0], [171.102005, 28.0], [188.338501, 22.0], [209.080002, 37.0], [274.700012, 20.0], [299.165405, 453.0], [461.218689, 999.0], [497.196106, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 278.1305 Da; putative annotation: 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one; putative formula: C19H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_A2:scan:1665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324363", "EXTRACTSCAN": "2824", "SCANS": "2824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9654040000-41153170c124a7c4a1cd"}, "peaks": [[50.151798, 38.0], [67.004601, 35.0], [78.301903, 34.0], [82.967201, 37.0], [83.049896, 999.0], [93.034401, 165.0], [119.0504, 124.0], [141.326797, 42.0], [187.076202, 249.0], [189.091797, 354.0], [197.060104, 213.0], [211.076904, 171.0], [221.228195, 42.0], [225.091797, 64.0], [267.104004, 55.0], [281.1185, 133.0], [293.118408, 390.0], [306.867401, 41.0], [377.123505, 44.0], [377.177185, 61.0], [387.160889, 133.0], [394.310913, 50.0], [399.159698, 367.0], [483.217712, 56.0], [550.906616, 46.0], [589.260071, 638.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 254.0793 Da; putative annotation: Arbutin; putative formula: C12H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324364", "EXTRACTSCAN": "2825", "SCANS": "2825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m80-4940200000-fa11aa72a854a42acba2"}, "peaks": [[59.012699, 634.0], [60.855999, 145.0], [71.012802, 493.0], [85.028603, 186.0], [89.023499, 832.0], [101.023102, 669.0], [101.706802, 190.0], [109.027802, 220.0], [113.023102, 448.0], [119.033897, 339.0], [125.023598, 201.0], [128.034195, 999.0], [133.189102, 151.0], [143.0345, 197.0], [161.044998, 741.0], [220.884995, 195.0], [220.904999, 275.0], [221.066895, 209.0], [238.082993, 430.0], [256.094604, 409.0], [271.082397, 449.0], [305.086609, 211.0], [306.192993, 211.0], [403.288696, 180.0], [433.133209, 837.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 232.0734 Da; putative annotation: N/A; putative formula: C13H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:5360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324365", "EXTRACTSCAN": "2826", "SCANS": "2826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3900000000-aac96acc7be90399a0fd"}, "peaks": [[50.5322, 11.0], [51.7393, 10.0], [54.8806, 12.0], [55.317902, 13.0], [57.758801, 12.0], [59.0135, 51.0], [71.013802, 83.0], [72.992996, 137.0], [73.029404, 21.0], [78.286797, 13.0], [78.985802, 25.0], [80.981598, 15.0], [85.029404, 223.0], [89.0242, 89.0], [92.062798, 17.0], [95.013603, 52.0], [95.805801, 12.0], [101.024399, 37.0], [103.003601, 41.0], [112.021698, 13.0], [113.016197, 23.0], [113.024399, 999.0], [113.0326, 20.0], [115.003601, 56.0], [129.019394, 29.0], [131.0345, 38.0], [133.014206, 145.0], [157.014297, 44.0], [175.024597, 269.0], [185.060806, 135.0], [187.076797, 216.0], [193.035507, 93.0], [231.065903, 109.0], [407.098389, 108.0], [407.206207, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU094154 Theobromine|3,7-dimethylpurine-2,6-dione (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:2502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324366", "EXTRACTSCAN": "2827", "SCANS": "2827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2900000000-af48f1cbd8d6e919ef47"}, "peaks": [[53.239201, 26.0], [56.8311, 28.0], [63.8358, 34.0], [64.626602, 31.0], [65.998001, 40.0], [72.706001, 36.0], [79.017502, 75.0], [82.960503, 34.0], [93.4058, 31.0], [94.041, 139.0], [99.8423, 29.0], [99.925903, 28.0], [120.470802, 36.0], [122.035896, 556.0], [128.3853, 35.0], [135.007599, 108.0], [135.031403, 75.0], [140.0466, 41.0], [160.369095, 30.0], [164.033905, 999.0], [179.057297, 360.0], [202.797699, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 402.1334 Da; putative annotation: N/A; putative formula: C15H18N10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324367", "EXTRACTSCAN": "2828", "SCANS": "2828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-7901000000-51b98ea7d058dc51a3a4"}, "peaks": [[55.5704, 45.0], [57.517399, 43.0], [59.0126, 445.0], [60.4781, 42.0], [61.235001, 42.0], [68.7817, 116.0], [71.012604, 421.0], [79.765404, 42.0], [81.939201, 44.0], [89.017899, 55.0], [89.0233, 999.0], [101.023399, 248.0], [104.9207, 43.0], [112.984497, 47.0], [113.0233, 253.0], [115.560799, 47.0], [119.033997, 404.0], [131.033905, 70.0], [143.033997, 92.0], [161.0448, 170.0], [177.055206, 530.0], [179.055801, 932.0], [325.110199, 77.0], [355.119385, 253.0], [374.57431, 44.0], [504.192505, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 280.1691 Da; putative annotation: N/A; putative formula: C17H20N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324368", "EXTRACTSCAN": "2829", "SCANS": "2829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tr-7900300000-83777d4b44e13ae789af"}, "peaks": [[52.130001, 42.0], [59.012699, 380.0], [61.130501, 43.0], [66.974503, 42.0], [67.900902, 77.0], [67.904701, 149.0], [71.012703, 446.0], [89.023201, 999.0], [97.005501, 48.0], [101.023399, 295.0], [112.984497, 177.0], [113.023499, 215.0], [114.083504, 44.0], [119.033997, 499.0], [133.796005, 42.0], [138.613205, 43.0], [143.034103, 92.0], [150.321106, 42.0], [161.044601, 162.0], [179.055496, 979.0], [179.445602, 42.0], [219.344299, 41.0], [233.154602, 195.0], [264.4711, 40.0], [413.219788, 451.0], [459.225403, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 566.2167 Da; putative annotation: N/A; putative formula: C32H30N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_9RF16362_NEG:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324369", "EXTRACTSCAN": "2830", "SCANS": "2830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9801000000-457df1ba99280bfecdfb"}, "peaks": [[58.0047, 43.0], [59.0098, 34.0], [59.012501, 475.0], [71.012497, 537.0], [72.792702, 19.0], [72.991898, 58.0], [74.169601, 20.0], [85.028, 33.0], [87.0075, 33.0], [89.023102, 999.0], [95.012604, 41.0], [96.997803, 40.0], [101.023201, 352.0], [113.023003, 278.0], [119.033798, 425.0], [143.033798, 94.0], [149.044495, 25.0], [150.031906, 32.0], [157.291107, 22.0], [161.044601, 103.0], [165.054703, 199.0], [179.055405, 387.0], [195.065598, 247.0], [264.487488, 22.0], [324.5961, 22.0], [354.110504, 53.0], [369.135193, 323.0], [380.179504, 27.0], [416.584503, 25.0], [464.180603, 20.0], [517.187927, 82.0], [565.205078, 22.0], [745.276123, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2S,3R,4R,5S,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl] 3,4,5-trihydroxybenzoate (delta mass: 600.1343 Da; putative annotation: N/A; putative formula: C26H24N4O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1199.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_GG9_01_3143:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324370", "EXTRACTSCAN": "2831", "SCANS": "2831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0209061000-30ea7a3f177144cf8a1d"}, "peaks": [[109.0299, 13.0], [121.028397, 15.0], [124.014801, 15.0], [125.022903, 11.0], [151.002396, 106.0], [169.012497, 135.0], [178.997101, 58.0], [245.047195, 11.0], [273.036804, 24.0], [283.026215, 13.0], [297.063904, 46.0], [298.061188, 14.0], [300.025696, 80.0], [301.035095, 999.0], [302.036713, 59.0], [447.0961, 31.0], [599.106323, 825.0], [600.11261, 174.0], [601.115906, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 820.1811 Da; putative annotation: N/A; putative formula: C49H32N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1161.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:3236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324371", "EXTRACTSCAN": "2832", "SCANS": "2832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0229000300-4baae1372a7744667e91"}, "peaks": [[89.022797, 43.0], [101.023003, 24.0], [113.0233, 20.0], [119.0336, 26.0], [143.034103, 16.0], [161.044998, 26.0], [179.055801, 143.0], [255.233902, 115.0], [281.247986, 182.0], [303.232208, 31.0], [327.232605, 17.0], [341.108398, 999.0], [342.111603, 34.0], [480.311707, 15.0], [673.481506, 30.0], [744.560608, 361.0], [745.563171, 40.0], [766.540894, 37.0], [767.549194, 15.0], [768.548706, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 216.0394 Da; putative annotation: N/A; putative formula: C8H4N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Final:scan:8044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324372", "EXTRACTSCAN": "2833", "SCANS": "2833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1349000000-56e74cb4dee1e75c463c"}, "peaks": [[59.013199, 36.0], [71.013298, 24.0], [83.049797, 133.0], [89.024101, 33.0], [101.024101, 18.0], [109.029404, 50.0], [121.029404, 172.0], [125.0243, 21.0], [147.044998, 57.0], [161.060806, 30.0], [169.014099, 49.0], [179.071198, 81.0], [193.014099, 12.0], [203.071198, 73.0], [205.086807, 580.0], [206.090103, 69.0], [247.024796, 30.0], [248.028, 16.0], [300.998291, 20.0], [325.108002, 164.0], [326.110992, 43.0], [327.123505, 999.0], [328.126892, 195.0], [329.129089, 10.0], [507.18631, 52.0], [508.189392, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 25.9869 Da; putative annotation: N/A; putative formula: H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_12:scan:5521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324373", "EXTRACTSCAN": "2834", "SCANS": "2834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-0900000000-e27d91a54e1c4047161c"}, "peaks": [[122.025398, 755.0], [149.056503, 392.0], [177.0625, 86.0], [177.094193, 808.0], [192.108795, 999.0], [192.117599, 258.0], [218.771896, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 204.0891 Da; putative annotation: N/A; putative formula: C11H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL2:scan:2040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324374", "EXTRACTSCAN": "2835", "SCANS": "2835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7692000000-743e21ce72631533fb88"}, "peaks": [[59.014198, 319.0], [71.014297, 159.0], [74.024696, 75.0], [89.024696, 428.0], [101.025101, 30.0], [113.024803, 51.0], [116.051102, 146.0], [119.034897, 33.0], [131.033005, 27.0], [142.066605, 89.0], [143.036102, 22.0], [143.119797, 11.0], [149.046097, 20.0], [159.092499, 84.0], [161.045898, 47.0], [169.100601, 42.0], [169.138702, 29.0], [179.055603, 135.0], [185.069199, 10.0], [186.055801, 19.0], [203.083099, 999.0], [213.124207, 70.0], [226.155807, 18.0], [240.133896, 10.0], [240.172897, 27.0], [242.188599, 14.0], [266.117798, 16.0], [308.199799, 11.0], [339.243286, 27.0], [383.19281, 79.0], [383.228912, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3-Phenyllactic acid (delta mass: 250.1398 Da; putative annotation: N/A; putative formula: C15H24O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_M10_S2_W1:scan:867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324375", "EXTRACTSCAN": "2836", "SCANS": "2836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0900000000-441274a0f97377f1946f"}, "peaks": [[72.994102, 32.0], [91.056, 17.0], [103.056297, 80.0], [119.048203, 57.0], [123.0522, 19.0], [135.029694, 20.0], [145.076996, 11.0], [147.044907, 610.0], [163.044998, 22.0], [165.056107, 999.0], [169.098206, 11.0], [249.127106, 17.0], [249.145996, 21.0], [265.11969, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 454.0754 Da; putative annotation: N/A; putative formula: C22H19N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:9993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324376", "EXTRACTSCAN": "2837", "SCANS": "2837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-2944000000-081f859b04f7c5d7efef"}, "peaks": [[51.9361, 35.0], [55.5839, 33.0], [56.474201, 35.0], [56.600601, 35.0], [57.655899, 34.0], [60.558701, 33.0], [61.061199, 34.0], [62.264301, 38.0], [62.563, 38.0], [64.505699, 37.0], [67.419296, 36.0], [77.110001, 40.0], [83.049599, 137.0], [90.876297, 36.0], [91.913696, 99.0], [102.203102, 40.0], [107.339897, 39.0], [109.029503, 52.0], [119.918098, 41.0], [121.029198, 177.0], [122.757698, 38.0], [123.008301, 38.0], [125.0242, 268.0], [126.686302, 39.0], [138.368195, 38.0], [143.057602, 43.0], [146.256897, 44.0], [147.044998, 119.0], [165.055405, 220.0], [167.034195, 44.0], [167.055801, 42.0], [169.014008, 999.0], [170.017303, 94.0], [179.071396, 102.0], [195.066101, 99.0], [201.224503, 45.0], [205.0867, 839.0], [206.090103, 96.0], [211.024902, 86.0], [216.294403, 41.0], [267.349701, 43.0], [275.020905, 54.0], [289.822906, 45.0], [300.999298, 123.0], [301.056793, 110.0], [327.123505, 795.0], [328.127014, 181.0], [463.3172, 49.0], [468.779999, 48.0], [477.177887, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 158.0189 Da; putative annotation: N/A; putative formula: C10H6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:4491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324377", "EXTRACTSCAN": "2838", "SCANS": "2838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-1903000000-4febee979f04a53bddeb"}, "peaks": [[56.238998, 11.0], [59.013199, 44.0], [68.108803, 11.0], [70.260902, 12.0], [71.0131, 13.0], [72.992699, 13.0], [75.008202, 95.0], [79.871399, 13.0], [82.456001, 11.0], [89.024101, 36.0], [90.553001, 10.0], [96.843803, 12.0], [101.0242, 18.0], [105.210403, 12.0], [129.019302, 28.0], [135.029999, 155.0], [147.0298, 43.0], [157.010895, 13.0], [161.023697, 16.0], [161.046005, 30.0], [165.040405, 999.0], [247.968094, 13.0], [305.048706, 23.0], [314.501099, 13.0], [323.059204, 418.0], [323.135712, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 172.0131 Da; putative annotation: N/A; putative formula: C6H8N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_KO3_NEG:scan:4925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324378", "EXTRACTSCAN": "2839", "SCANS": "2839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2958000000-d6d08ce301dfa655d655"}, "peaks": [[57.444302, 22.0], [67.846298, 25.0], [74.024696, 47.0], [78.959, 76.0], [86.024696, 42.0], [96.970001, 73.0], [99.0569, 33.0], [128.035507, 262.0], [143.046204, 477.0], [146.047104, 42.0], [160.007797, 111.0], [167.045898, 30.0], [167.081696, 28.0], [171.006805, 92.0], [177.034195, 74.0], [179.0466, 112.0], [207.508499, 31.0], [208.569595, 31.0], [208.588394, 46.0], [210.087997, 137.0], [254.078201, 177.0], [272.088501, 239.0], [288.067413, 91.0], [297.460205, 25.0], [306.036285, 49.0], [306.076508, 999.0], [308.074707, 72.0], [365.709198, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 350.2454 Da; putative annotation: N/A; putative formula: C21H34O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:11480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324379", "EXTRACTSCAN": "2840", "SCANS": "2840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-7900000000-9bd29da5adce2cbf1ca1"}, "peaks": [[54.319401, 71.0], [54.754398, 70.0], [57.684601, 83.0], [59.013302, 475.0], [61.987701, 109.0], [71.013397, 691.0], [72.071701, 104.0], [73.029099, 131.0], [79.474297, 88.0], [82.2481, 90.0], [89.0243, 999.0], [91.914001, 185.0], [101.024399, 402.0], [105.748596, 89.0], [106.182602, 81.0], [109.165199, 94.0], [110.745399, 84.0], [112.985901, 121.0], [113.024498, 290.0], [113.761101, 85.0], [115.799103, 101.0], [119.035004, 344.0], [119.151299, 107.0], [130.589294, 100.0], [143.035095, 117.0], [146.938705, 308.0], [147.035904, 84.0], [147.598694, 94.0], [153.826996, 88.0], [161.0457, 212.0], [174.9561, 148.0], [179.056198, 297.0], [182.679504, 105.0], [182.950699, 92.0], [190.928299, 279.0], [215.489105, 96.0], [230.515396, 116.0], [237.909195, 90.0], [365.584808, 100.0], [528.896179, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 196.1099 Da; putative annotation: N/A; putative formula: C11H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324380", "EXTRACTSCAN": "2841", "SCANS": "2841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-5922140000-28de7ddaa62a95ac97f1"}, "peaks": [[59.0126, 386.0], [59.690201, 52.0], [68.172897, 49.0], [68.764397, 51.0], [71.012497, 356.0], [85.028198, 73.0], [85.167702, 49.0], [85.509399, 61.0], [89.023102, 174.0], [91.088501, 52.0], [101.023201, 213.0], [102.5933, 61.0], [107.012497, 132.0], [113.023003, 135.0], [119.033401, 134.0], [123.007103, 124.0], [125.023102, 374.0], [129.016907, 61.0], [141.372192, 46.0], [143.0336, 52.0], [151.240906, 49.0], [151.886993, 52.0], [161.044205, 110.0], [168.0056, 58.0], [169.012604, 245.0], [179.055099, 113.0], [191.577698, 57.0], [211.024506, 83.0], [214.572098, 52.0], [215.092407, 48.0], [221.066696, 80.0], [265.473389, 60.0], [268.691895, 52.0], [271.045685, 144.0], [300.999298, 143.0], [323.098114, 247.0], [331.066803, 91.0], [367.843903, 58.0], [491.212708, 344.0], [537.127075, 54.0], [537.197571, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01095 Tyrosine (delta mass: 203.0561 Da; putative annotation: N/A; putative formula: C7H5N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A2_Hilic_neg:scan:1917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324381", "EXTRACTSCAN": "2842", "SCANS": "2842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-8b8e13c59964b1fd7e68"}, "peaks": [[72.008102, 32.0], [93.0336, 31.0], [106.041801, 15.0], [107.050003, 29.0], [119.050697, 92.0], [136.074799, 15.0], [163.040207, 494.0], [180.067703, 999.0], [202.046906, 129.0], [320.889801, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 327.1115 Da; putative annotation: N/A; putative formula: C19H21NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:13249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324382", "EXTRACTSCAN": "2843", "SCANS": "2843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9310130000-1ecc216a546d760419fe"}, "peaks": [[48.157799, 188.0], [59.014198, 742.0], [59.071701, 216.0], [71.014099, 456.0], [89.024696, 781.0], [101.025299, 213.0], [113.024597, 274.0], [179.056702, 380.0], [222.065704, 240.0], [276.602386, 214.0], [457.183197, 236.0], [480.401886, 224.0], [506.173096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Gly (delta mass: 44.0254 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_11:scan:4923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324383", "EXTRACTSCAN": "2844", "SCANS": "2844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-89041564d7dc743b0c0f"}, "peaks": [[74.023598, 44.0], [99.055099, 16.0], [114.055, 18.0], [123.055199, 11.0], [125.0709, 29.0], [127.086502, 143.0], [153.065796, 64.0], [153.102005, 15.0], [171.041, 14.0], [171.076401, 999.0], [171.121597, 10.0], [172.080093, 67.0], [215.013596, 12.0], [215.102905, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 88.0521 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324384", "EXTRACTSCAN": "2845", "SCANS": "2845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0940000000-d8766632828ab454bddf"}, "peaks": [[118.064598, 25.0], [131.036606, 14.0], [144.044205, 19.0], [145.052002, 45.0], [146.059692, 999.0], [182.059998, 11.0], [190.086594, 11.0], [198.091293, 25.0], [216.102005, 21.0], [234.075897, 24.0], [234.113205, 583.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 335.1001 Da; putative annotation: N/A; putative formula: C16H17NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_34_Col_Amb_3h_5ul_ddms2:scan:3279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324385", "EXTRACTSCAN": "2846", "SCANS": "2846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvr-7930000000-338c827dafbb28471264"}, "peaks": [[57.033501, 22.0], [58.004902, 35.0], [59.012699, 999.0], [68.881599, 21.0], [69.033501, 79.0], [71.012703, 525.0], [71.014099, 30.0], [72.991898, 30.0], [73.028297, 20.0], [85.028297, 48.0], [87.0075, 48.0], [89.023201, 625.0], [91.308098, 20.0], [95.012703, 49.0], [97.028297, 121.0], [99.0075, 37.0], [101.023201, 283.0], [113.023201, 216.0], [116.0494, 773.0], [119.033798, 262.0], [128.049393, 102.0], [130.064896, 113.0], [131.033798, 44.0], [141.018295, 28.0], [142.065002, 81.0], [143.033798, 88.0], [158.059998, 285.0], [161.044403, 73.0], [170.060196, 30.0], [172.075897, 112.0], [179.055206, 214.0], [182.060196, 36.0], [186.055099, 92.0], [188.070801, 469.0], [200.070908, 69.0], [204.065506, 455.0], [208.075897, 27.0], [210.055298, 113.0], [216.066101, 41.0], [216.685806, 22.0], [217.007904, 37.0], [217.015396, 48.0], [218.081497, 59.0], [226.086594, 101.0], [246.076706, 111.0], [288.087708, 21.0], [302.356415, 22.0], [414.348389, 23.0], [434.207794, 120.0], [468.149902, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 820.2995 Da; putative annotation: N/A; putative formula: C49H44N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1147.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:8142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324386", "EXTRACTSCAN": "2847", "SCANS": "2847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3239000000-ae62112cc985cad12092"}, "peaks": [[54.7607, 20.0], [56.606499, 28.0], [58.938202, 21.0], [64.2659, 25.0], [65.309502, 24.0], [79.691803, 22.0], [79.796799, 29.0], [83.049698, 90.0], [85.955597, 24.0], [86.186699, 27.0], [88.334297, 23.0], [89.023903, 32.0], [91.914299, 84.0], [101.189499, 27.0], [107.5224, 29.0], [109.029404, 36.0], [121.029297, 89.0], [122.300697, 31.0], [132.360596, 24.0], [147.045593, 27.0], [205.086807, 429.0], [247.451996, 26.0], [274.437805, 26.0], [281.793396, 28.0], [300.998901, 69.0], [313.939087, 29.0], [327.12381, 999.0], [328.126495, 146.0], [489.175812, 70.0], [507.186615, 47.0], [518.559998, 30.0], [551.473328, 28.0], [724.941101, 31.0], [747.03833, 30.0], [756.930298, 35.0], [830.949097, 30.0], [1137.625122, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 262.0718 Da; putative annotation: N/A; putative formula: C9H15N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M2-0803-NEG:scan:1692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324387", "EXTRACTSCAN": "2848", "SCANS": "2848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1190010000-88dba3464b3c06a73b02"}, "peaks": [[78.963402, 39.0], [96.972, 339.0], [98.977402, 67.0], [138.985504, 48.0], [140.987701, 16.0], [168.998199, 150.0], [169.009506, 18.0], [171.001099, 18.0], [199.008301, 72.0], [201.015396, 14.0], [223.019302, 76.0], [243.028, 42.0], [259.030609, 925.0], [259.816986, 11.0], [260.034698, 283.0], [261.036194, 999.0], [521.070007, 232.0], [521.098206, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 170.0005 Da; putative annotation: N/A; putative formula: C10H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:2256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324388", "EXTRACTSCAN": "2849", "SCANS": "2849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3294000000-841a88498538523bed60"}, "peaks": [[78.9599, 179.0], [96.971497, 377.0], [138.984207, 41.0], [158.933502, 88.0], [168.997803, 251.0], [210.998001, 254.0], [211.003998, 228.0], [211.0112, 51.0], [229.012497, 999.0], [301.033112, 304.0], [399.013611, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 182.0791 Da; putative annotation: N/A; putative formula: C7H10N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_03 (2):scan:373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324389", "EXTRACTSCAN": "2850", "SCANS": "2850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-42172f7e216d3bc0d534"}, "peaks": [[59.012501, 16.0], [68.743401, 16.0], [72.991699, 19.0], [75.0075, 208.0], [89.022903, 10.0], [117.018501, 31.0], [135.0289, 999.0], [160.840897, 14.0], [162.838898, 14.0], [188.014008, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 147.0578 Da; putative annotation: N/A; putative formula: C4H10N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS316:20101205_09_neg_12:scan:564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324390", "EXTRACTSCAN": "2851", "SCANS": "2851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0000059000-14632c215de41cc9d815"}, "peaks": [[224.839905, 12.0], [256.467285, 10.0], [299.273407, 11.0], [315.260895, 11.0], [435.703094, 11.0], [539.969727, 11.0], [540.053528, 631.0], [662.101929, 999.0], [687.10553, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 234.1094 Da; putative annotation: N/A; putative formula: C14H20O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:1227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324391", "EXTRACTSCAN": "2852", "SCANS": "2852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0690000000-ff05ff43d2238cd2c3ee"}, "peaks": [[116.050201, 26.0], [128.049301, 32.0], [130.066299, 39.0], [142.065994, 74.0], [158.060898, 353.0], [186.055099, 148.0], [204.066101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100567 Guanosine 5'-monophosphate|GMP|G-5'-P|5'-GMP|Guanosine monophosphate|Guanylic acid (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_G6:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324392", "EXTRACTSCAN": "2853", "SCANS": "2853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9345000000-5486a9ceae06992d49c2"}, "peaks": [[77.576401, 22.0], [78.959, 999.0], [81.268898, 25.0], [96.960197, 42.0], [96.969299, 145.0], [100.127998, 26.0], [133.015701, 141.0], [134.046799, 30.0], [150.042099, 247.0], [211.0009, 601.0], [324.522095, 25.0], [362.050812, 743.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 187.0592 Da; putative annotation: N/A; putative formula: C6H9N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:2571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324393", "EXTRACTSCAN": "2854", "SCANS": "2854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3905000000-f41a4b58d26f0f1fa16f"}, "peaks": [[58.387501, 22.0], [75.009102, 40.0], [85.029999, 249.0], [85.346298, 20.0], [87.009201, 30.0], [93.032204, 17.0], [95.014503, 130.0], [99.009499, 101.0], [103.004303, 49.0], [113.0252, 724.0], [117.019897, 32.0], [117.332298, 18.0], [129.020004, 29.0], [129.504303, 23.0], [130.029907, 21.0], [132.156403, 22.0], [150.051102, 23.0], [150.057205, 411.0], [152.371399, 20.0], [166.775299, 22.0], [175.026199, 211.0], [325.3479, 19.0], [326.09079, 999.0], [371.908386, 20.0], [413.528198, 24.0], [501.286804, 21.0], [501.331909, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 336.1036 Da; putative annotation: N/A; putative formula: C10H20N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF78_NEG:scan:3947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324394", "EXTRACTSCAN": "2855", "SCANS": "2855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1901000000-67c7562c4b5953b67bce"}, "peaks": [[57.405201, 20.0], [58.0457, 17.0], [58.472, 17.0], [63.343899, 19.0], [75.008102, 47.0], [80.926399, 19.0], [81.776604, 27.0], [85.169403, 18.0], [99.008003, 41.0], [125.250702, 19.0], [129.0186, 136.0], [129.514801, 19.0], [148.770401, 18.0], [148.781601, 19.0], [148.804306, 25.0], [177.039505, 36.0], [187.507706, 17.0], [195.050095, 999.0], [249.985596, 18.0], [251.105896, 19.0], [363.101013, 150.0], [394.889496, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 250.1552 Da; putative annotation: N/A; putative formula: C9H23N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324395", "EXTRACTSCAN": "2856", "SCANS": "2856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9810000000-870b91ee1b2b46bb08a7"}, "peaks": [[57.033901, 126.0], [59.012901, 127.0], [59.013302, 167.0], [59.013802, 132.0], [71.012299, 205.0], [71.012901, 370.0], [71.013397, 514.0], [71.014, 434.0], [71.014603, 259.0], [72.991997, 176.0], [72.9925, 268.0], [72.993103, 259.0], [72.993698, 163.0], [75.008202, 149.0], [75.008904, 156.0], [79.957001, 144.0], [85.027603, 229.0], [85.028397, 452.0], [85.029099, 680.0], [85.0299, 644.0], [85.030602, 404.0], [85.031403, 182.0], [95.012802, 167.0], [95.013702, 226.0], [95.014603, 184.0], [99.008003, 148.0], [99.008904, 176.0], [99.009804, 126.0], [107.047501, 134.0], [107.0485, 289.0], [107.049599, 456.0], [107.050697, 471.0], [107.051697, 308.0], [107.052696, 152.0], [113.021599, 313.0], [113.022697, 645.0], [113.023903, 999.0], [113.025002, 995.0], [113.0261, 641.0], [113.027298, 307.0], [175.024002, 155.0], [175.026199, 145.0], [187.005203, 163.0], [187.007599, 178.0], [191.107407, 135.0], [193.035797, 133.0], [249.144394, 254.0], [249.148102, 385.0], [249.151901, 367.0], [249.155594, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 12.9798 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:2828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324396", "EXTRACTSCAN": "2857", "SCANS": "2857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-268def0de28812d16b04"}, "peaks": [[111.020302, 24.0], [111.081802, 36.0], [120.901604, 11.0], [139.015305, 385.0], [140.023102, 69.0], [155.0103, 89.0], [170.033798, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 374.1671 Da; putative annotation: N/A; putative formula: C28H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324397", "EXTRACTSCAN": "2858", "SCANS": "2858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009000000-5ad6752da4b20d2a1058"}, "peaks": [[108.022301, 23.0], [121.028702, 10.0], [122.038803, 17.0], [135.044098, 11.0], [154.029099, 11.0], [191.106598, 72.0], [295.132812, 11.0], [313.144592, 451.0], [331.155212, 21.0], [373.166199, 999.0], [374.172699, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-6-methylheptyl 2-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 470.2334 Da; putative annotation: N/A; putative formula: C26H35N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_RE6_01_2995:scan:166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324398", "EXTRACTSCAN": "2859", "SCANS": "2859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0203900000-c687043e15a697e072d5"}, "peaks": [[71.016403, 13.0], [89.024498, 23.0], [101.025398, 82.0], [113.023499, 37.0], [119.0383, 21.0], [125.025703, 15.0], [143.036194, 27.0], [159.028503, 11.0], [161.045593, 168.0], [254.726898, 11.0], [307.178406, 398.0], [308.181305, 19.0], [469.23291, 999.0], [470.234314, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 397.1224 Da; putative annotation: N/A; putative formula: C17H24N3O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324399", "EXTRACTSCAN": "2860", "SCANS": "2860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002v-5902000000-9604ec94ab55ca1cf1c0"}, "peaks": [[50.228699, 29.0], [59.0135, 41.0], [59.060299, 36.0], [64.799599, 33.0], [71.013802, 71.0], [72.992798, 181.0], [73.029404, 92.0], [73.174896, 35.0], [74.403198, 32.0], [83.013802, 36.0], [85.029099, 54.0], [87.003502, 75.0], [87.008598, 999.0], [89.024399, 85.0], [98.833298, 33.0], [101.0243, 99.0], [102.160202, 34.0], [113.024399, 211.0], [119.034897, 62.0], [129.019196, 115.0], [131.035095, 413.0], [154.463394, 37.0], [157.014404, 128.0], [170.0457, 239.0], [175.024597, 867.0], [193.035202, 743.0], [220.082703, 59.0], [273.149506, 35.0], [308.098999, 291.0], [396.114105, 566.0], [462.391998, 51.0], [532.199524, 40.0], [551.514099, 46.0], [620.318909, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 480.117 Da; putative annotation: N/A; putative formula: C16H34O8P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324400", "EXTRACTSCAN": "2861", "SCANS": "2861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-fe909ec5b53944a90b39"}, "peaks": [[59.013401, 19.0], [71.013496, 17.0], [72.992897, 36.0], [85.029198, 12.0], [89.0242, 22.0], [101.0243, 16.0], [103.003601, 26.0], [113.024399, 105.0], [131.034897, 43.0], [157.013901, 14.0], [160.040207, 27.0], [175.024597, 55.0], [193.035202, 999.0], [336.07309, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 71.9849 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:8447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324401", "EXTRACTSCAN": "2862", "SCANS": "2862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-a832d0a299e515f3d283"}, "peaks": [[101.041702, 94.0], [115.055801, 433.0], [117.032303, 16.0], [139.058502, 53.0], [141.071899, 599.0], [143.0504, 22.0], [149.041901, 22.0], [150.044296, 13.0], [151.056396, 246.0], [167.048203, 81.0], [167.063904, 44.0], [169.067001, 999.0], [203.135605, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 144.0786 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324402", "EXTRACTSCAN": "2863", "SCANS": "2863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5908000000-d47ea90aaf1c3e6dd5ca"}, "peaks": [[59.012798, 146.0], [71.012802, 131.0], [83.012802, 82.0], [85.028397, 16.0], [87.007698, 59.0], [89.023399, 235.0], [95.012901, 13.0], [96.959, 36.0], [97.028099, 10.0], [101.0233, 99.0], [113.023399, 200.0], [115.038902, 13.0], [115.075401, 369.0], [119.033897, 102.0], [125.023399, 21.0], [131.034103, 26.0], [141.018494, 12.0], [143.033997, 83.0], [149.0448, 19.0], [161.044601, 88.0], [164.868103, 11.0], [179.055298, 183.0], [216.100296, 20.0], [303.506012, 15.0], [323.097595, 166.0], [341.108093, 999.0], [439.180603, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 272.0534 Da; putative annotation: N/A; putative formula: C11H12O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:3504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324403", "EXTRACTSCAN": "2864", "SCANS": "2864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-6590000000-5366fd430c75b3b46c6c"}, "peaks": [[50.6968, 12.0], [54.037102, 13.0], [56.6404, 11.0], [57.033501, 27.0], [57.8508, 11.0], [59.012699, 28.0], [59.6824, 12.0], [62.711399, 12.0], [66.537399, 14.0], [66.919098, 13.0], [71.012802, 16.0], [85.028397, 506.0], [91.252701, 13.0], [99.787804, 13.0], [99.949799, 13.0], [114.615997, 15.0], [129.018204, 51.0], [133.013107, 42.0], [133.059494, 12.0], [147.029007, 27.0], [154.339493, 15.0], [158.938095, 12.0], [176.519806, 12.0], [191.018997, 440.0], [209.029602, 999.0], [210.701401, 12.0], [243.070602, 14.0], [301.036591, 16.0], [303.508911, 16.0], [415.385193, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 408.2309 Da; putative annotation: N/A; putative formula: C27H36O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:8576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324404", "EXTRACTSCAN": "2865", "SCANS": "2865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9732010000-ad06b8fd0228387fcfe7"}, "peaks": [[59.012798, 992.0], [71.012802, 639.0], [72.425201, 122.0], [86.194801, 125.0], [89.023399, 999.0], [92.319199, 148.0], [99.627296, 133.0], [101.023499, 308.0], [109.1698, 133.0], [113.023399, 365.0], [114.7939, 126.0], [116.4869, 141.0], [116.541801, 134.0], [119.033897, 544.0], [132.570602, 128.0], [137.501297, 150.0], [143.093399, 135.0], [179.055099, 285.0], [192.731705, 196.0], [215.534393, 191.0], [215.549301, 425.0], [247.007202, 160.0], [251.133698, 170.0], [271.000214, 133.0], [303.504303, 477.0], [338.151489, 304.0], [397.450592, 159.0], [453.881897, 156.0], [587.284485, 409.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 168.0033 Da; putative annotation: N/A; putative formula: C11H4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324405", "EXTRACTSCAN": "2866", "SCANS": "2866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-e3577f34fd09d3647c27"}, "peaks": [[66.032303, 13.0], [67.110603, 15.0], [78.628998, 14.0], [85.029198, 39.0], [85.507401, 16.0], [92.062103, 18.0], [92.104897, 14.0], [92.980797, 13.0], [93.285103, 14.0], [101.024498, 71.0], [111.008698, 364.0], [129.019302, 57.0], [145.014099, 130.0], [153.313095, 16.0], [153.336899, 17.0], [154.998398, 105.0], [166.996506, 44.0], [167.0466, 22.0], [172.996597, 14.0], [173.009003, 999.0], [194.991104, 98.0], [341.014191, 27.0], [341.108612, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 120.0421 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324406", "EXTRACTSCAN": "2867", "SCANS": "2867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-ad7d5a45ed8ab2256584"}, "peaks": [[60.001999, 14.0], [63.495602, 12.0], [71.510902, 17.0], [75.008499, 49.0], [79.873703, 14.0], [82.789001, 12.0], [87.008499, 22.0], [93.249702, 16.0], [95.139297, 14.0], [96.959999, 101.0], [96.969597, 46.0], [99.008904, 17.0], [101.268997, 14.0], [129.019394, 97.0], [135.029602, 50.0], [151.041595, 13.0], [157.638504, 14.0], [159.0298, 17.0], [163.019806, 14.0], [168.672699, 17.0], [177.041107, 28.0], [179.056396, 37.0], [195.031998, 27.0], [195.050797, 999.0], [195.069305, 23.0], [198.917892, 50.0], [216.929001, 22.0], [315.00351, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 402.2623 Da; putative annotation: N/A; putative formula: C22H42O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324407", "EXTRACTSCAN": "2868", "SCANS": "2868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0229000000-6b614573e71ed29bff9f"}, "peaks": [[99.080002, 32.0], [125.095901, 12.0], [127.111504, 26.0], [139.111603, 56.0], [171.1017, 150.0], [183.138306, 30.0], [193.122406, 10.0], [209.117905, 16.0], [211.133408, 177.0], [229.144196, 119.0], [293.211914, 12.0], [311.222595, 13.0], [329.233398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 (delta mass: 57.9587 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:3021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324408", "EXTRACTSCAN": "2869", "SCANS": "2869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0409000000-fe60e95577eb5ab8b0e4"}, "peaks": [[83.012299, 28.0], [107.048698, 44.0], [140.033997, 189.0], [151.038895, 150.0], [154.065094, 107.0], [180.065704, 139.0], [196.944901, 11.0], [325.07019, 13.0], [335.140198, 999.0], [393.098785, 145.0], [393.191315, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 175.0561 Da; putative annotation: N/A; putative formula: C9H9N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324409", "EXTRACTSCAN": "2870", "SCANS": "2870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-035f72d0305458662b4d"}, "peaks": [[71.013397, 13.0], [73.028702, 169.0], [74.032097, 45.0], [81.033897, 10.0], [83.0494, 60.0], [84.052902, 28.0], [85.028801, 34.0], [93.033699, 358.0], [93.040604, 14.0], [94.037102, 215.0], [99.007896, 68.0], [99.044296, 52.0], [100.011299, 29.0], [100.047699, 23.0], [111.044197, 213.0], [112.0476, 139.0], [112.986801, 11.0], [129.0186, 27.0], [137.023407, 121.0], [138.026794, 98.0], [142.997604, 14.0], [143.033997, 39.0], [144.037094, 22.0], [155.033905, 92.0], [156.037399, 83.0], [173.009293, 12.0], [173.044403, 999.0], [173.061096, 10.0], [173.532394, 20.0], [173.5513, 27.0], [174.047806, 898.0], [175.048798, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Hydroxy-3-(4-hydroxyphenyl)-4-methylcoumarin (delta mass: 76.0162 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:11_CA_FE:scan:1404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324410", "EXTRACTSCAN": "2871", "SCANS": "2871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0190000000-6faefa0f139a14e62cb8"}, "peaks": [[109.028503, 46.0], [121.028801, 16.0], [137.023605, 67.0], [145.028702, 37.0], [197.059799, 13.0], [221.060501, 18.0], [224.047699, 11.0], [239.071198, 47.0], [249.055893, 66.0], [250.063599, 39.0], [266.058594, 32.0], [267.066498, 999.0], [299.092407, 25.0], [311.056488, 28.0], [343.084198, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Catechin (delta mass: 266.0787 Da; putative annotation: N/A; putative formula: C13H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097017_n:scan:1171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324411", "EXTRACTSCAN": "2872", "SCANS": "2872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0590000000-bb6b96cad0e0171f90a5"}, "peaks": [[56.882301, 11.0], [59.012402, 73.0], [73.027802, 11.0], [73.487198, 11.0], [75.007301, 12.0], [83.491096, 11.0], [90.432503, 11.0], [97.028, 20.0], [100.239304, 12.0], [109.028099, 90.0], [121.028198, 23.0], [122.023399, 40.0], [123.043701, 48.0], [125.023003, 113.0], [136.039398, 16.0], [137.023102, 172.0], [149.022903, 17.0], [150.837006, 12.0], [151.038605, 78.0], [161.023605, 51.0], [161.059998, 33.0], [163.0392, 16.0], [165.018295, 47.0], [165.054398, 20.0], [167.034393, 24.0], [175.038803, 20.0], [179.033798, 74.0], [187.038696, 27.0], [188.047302, 19.0], [189.0186, 43.0], [191.034103, 11.0], [202.062805, 18.0], [203.070404, 98.0], [205.050201, 89.0], [209.117599, 16.0], [221.081604, 13.0], [225.150101, 19.0], [243.065308, 20.0], [245.081696, 220.0], [269.139709, 61.0], [270.143188, 32.0], [289.071808, 999.0], [312.948792, 11.0], [313.073212, 21.0], [365.699188, 14.0], [393.099213, 13.0], [467.850006, 12.0], [482.507812, 12.0], [555.15271, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 492.1261 Da; putative annotation: N/A; putative formula: C36H16N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SIR24a:scan:5643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324412", "EXTRACTSCAN": "2873", "SCANS": "2873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3490000000-64e8949e8439d80db31e"}, "peaks": [[57.032902, 17.0], [59.012199, 11.0], [71.0121, 16.0], [84.020203, 13.0], [85.027901, 370.0], [85.033096, 14.0], [103.002098, 11.0], [129.017807, 35.0], [133.013, 15.0], [147.028397, 41.0], [165.039307, 34.0], [191.018707, 300.0], [191.036606, 10.0], [209.029404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 394.0517 Da; putative annotation: N/A; putative formula: C14H14N6O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12c:scan:3485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324413", "EXTRACTSCAN": "2874", "SCANS": "2874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1910000000-a5f19312b0ae55fac54a"}, "peaks": [[54.405201, 11.0], [57.033001, 10.0], [85.027802, 174.0], [87.007103, 149.0], [92.191002, 11.0], [111.007202, 763.0], [129.0177, 65.0], [135.043793, 16.0], [141.015396, 27.0], [147.029007, 12.0], [154.996902, 16.0], [173.007507, 52.0], [179.033493, 53.0], [191.0186, 999.0], [209.029297, 189.0], [213.001801, 16.0], [231.011703, 132.0], [362.197906, 11.0], [393.045593, 30.0], [537.917297, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 456.1629 Da; putative annotation: N/A; putative formula: C26H34O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-SIR12d:scan:5576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324414", "EXTRACTSCAN": "2875", "SCANS": "2875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3390000000-0b70842b5bae825f9a62"}, "peaks": [[50.8745, 10.0], [57.0331, 19.0], [59.012001, 14.0], [64.435204, 11.0], [71.012001, 19.0], [85.027802, 295.0], [86.030998, 15.0], [92.188698, 23.0], [96.698997, 12.0], [96.958504, 17.0], [102.2995, 12.0], [129.017807, 54.0], [132.720901, 14.0], [133.013, 29.0], [146.331696, 13.0], [147.028503, 26.0], [152.262802, 11.0], [158.607498, 12.0], [173.008102, 16.0], [191.018402, 216.0], [201.237396, 13.0], [209.029297, 999.0], [245.474197, 14.0], [473.618988, 14.0], [514.750671, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 850.3603 Da; putative annotation: N/A; putative formula: C52H42N12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent4:scan:7096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324415", "EXTRACTSCAN": "2876", "SCANS": "2876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-3ce415a8decf7a9cfe98"}, "peaks": [[71.012199, 68.0], [72.991501, 157.0], [75.007202, 102.0], [79.826599, 17.0], [83.298103, 16.0], [85.027802, 243.0], [92.1875, 38.0], [92.193398, 51.0], [95.012299, 78.0], [99.006897, 24.0], [103.002098, 55.0], [113.022903, 999.0], [113.030899, 42.0], [116.981201, 92.0], [133.012604, 30.0], [154.995697, 43.0], [159.802094, 20.0], [175.023499, 312.0], [193.033997, 174.0], [211.0979, 18.0], [233.029297, 35.0], [246.490906, 20.0], [863.395813, 120.0], [865.38269, 43.0], [919.388977, 31.0], [923.38678, 36.0], [966.400024, 22.0], [981.403687, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 808.35 Da; putative annotation: N/A; putative formula: C37H56N6O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent6:scan:6500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324416", "EXTRACTSCAN": "2877", "SCANS": "2877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-ea29ef2548c27300057d"}, "peaks": [[71.012001, 45.0], [71.493698, 13.0], [72.851799, 13.0], [72.991302, 113.0], [75.007103, 137.0], [85.027702, 277.0], [87.006798, 23.0], [89.022598, 19.0], [95.012299, 88.0], [99.043404, 25.0], [101.022598, 21.0], [103.002296, 34.0], [106.2677, 20.0], [113.022697, 999.0], [115.002098, 20.0], [116.9813, 110.0], [124.584, 20.0], [127.0383, 22.0], [131.0345, 19.0], [133.012207, 23.0], [139.541901, 15.0], [157.141098, 21.0], [162.468201, 15.0], [171.0289, 22.0], [175.023193, 327.0], [179.255798, 17.0], [193.0345, 136.0], [233.029495, 49.0], [253.247498, 17.0], [309.042389, 18.0], [327.941986, 18.0], [339.891693, 18.0], [342.008087, 18.0], [423.289215, 21.0], [522.05188, 17.0], [637.799805, 21.0], [680.692017, 19.0], [823.384277, 50.0], [939.393921, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 135.9234 Da; putative annotation: N/A; putative formula: C2H3O-1P3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4c-SA3-CC:scan:2187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324417", "EXTRACTSCAN": "2878", "SCANS": "2878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-2900000000-eced2d6588ce55fca359"}, "peaks": [[54.942501, 25.0], [59.012199, 41.0], [60.401402, 27.0], [67.514198, 27.0], [68.672096, 26.0], [71.012199, 144.0], [81.687202, 29.0], [85.027901, 45.0], [87.007401, 149.0], [111.007599, 192.0], [115.002296, 547.0], [172.486099, 30.0], [175.023804, 999.0], [191.018295, 125.0], [228.255005, 29.0], [260.431, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 136.0376 Da; putative annotation: N/A; putative formula: C4H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324418", "EXTRACTSCAN": "2879", "SCANS": "2879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-1920000000-f613988d229d3023ad61"}, "peaks": [[56.495701, 13.0], [59.0126, 78.0], [59.0149, 13.0], [71.012497, 78.0], [73.028099, 25.0], [78.957703, 159.0], [79.955704, 19.0], [80.963997, 29.0], [84.089302, 13.0], [85.028198, 64.0], [88.7034, 13.0], [89.023201, 32.0], [96.958801, 18.0], [101.023201, 136.0], [108.044197, 144.0], [113.023003, 41.0], [114.054703, 20.0], [124.006203, 707.0], [124.050697, 16.0], [131.033798, 38.0], [131.081894, 29.0], [152.034393, 834.0], [153.037903, 17.0], [161.044601, 21.0], [163.060303, 999.0], [164.927094, 19.0], [168.919601, 21.0], [184.072601, 32.0], [203.057495, 18.0], [212.888504, 19.0], [214.884094, 37.0], [215.022202, 25.0], [215.982803, 60.0], [216.018707, 15.0], [221.103699, 32.0], [227.278595, 14.0], [231.001404, 27.0], [239.115601, 44.0], [244.012802, 89.0], [253.092697, 196.0], [254.854797, 55.0], [270.850494, 22.0], [270.898804, 32.0], [273.992004, 18.0], [281.126007, 33.0], [298.846405, 17.0], [298.89389, 17.0], [299.018311, 108.0], [299.076111, 32.0], [299.135498, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-2-carboxylic acid (delta mass: 73.9353 Da; putative annotation: N/A; putative formula: C29H43N9O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Amygdala_33_HILICneg:scan:8330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324419", "EXTRACTSCAN": "2880", "SCANS": "2880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-01339ffa94d145742580"}, "peaks": [[51.959999, 33.0], [67.233704, 33.0], [68.264603, 32.0], [71.014198, 128.0], [88.040703, 49.0], [125.900597, 56.0], [152.033798, 112.0], [154.013397, 87.0], [178.012802, 135.0], [196.023193, 999.0], [211.998001, 71.0], [269.746613, 61.0], [269.955994, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 206.0788 Da; putative annotation: N/A; putative formula: C8H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:1652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324420", "EXTRACTSCAN": "2881", "SCANS": "2881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9250000000-65be3637e11ac6e9c765"}, "peaks": [[57.033199, 12.0], [58.004601, 20.0], [59.012501, 765.0], [70.883003, 10.0], [71.012497, 372.0], [72.9916, 31.0], [83.012497, 22.0], [85.028198, 63.0], [87.0075, 11.0], [89.023102, 200.0], [95.012497, 33.0], [101.023102, 183.0], [101.029404, 13.0], [113.023003, 106.0], [119.025902, 11.0], [119.033501, 123.0], [143.0336, 22.0], [179.055206, 11.0], [295.10321, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 332.0744 Da; putative annotation: N/A; putative formula: C18H14N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:9499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324421", "EXTRACTSCAN": "2882", "SCANS": "2882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1359000000-bdfd4bab654cf22324be"}, "peaks": [[59.0131, 21.0], [83.049797, 131.0], [89.0242, 31.0], [91.913902, 10.0], [101.0243, 12.0], [109.029503, 45.0], [121.029503, 181.0], [122.032997, 19.0], [125.0243, 11.0], [147.045303, 54.0], [148.048706, 10.0], [169.014297, 18.0], [179.071304, 79.0], [205.076904, 17.0], [205.086899, 597.0], [206.0905, 78.0], [327.123901, 999.0], [328.127014, 228.0], [507.187805, 69.0], [508.190887, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 350.0602 Da; putative annotation: N/A; putative formula: C13H21O5P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:7737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324422", "EXTRACTSCAN": "2883", "SCANS": "2883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0292000000-f012c7020c76c71458ca"}, "peaks": [[60.503201, 12.0], [62.812698, 11.0], [65.944504, 12.0], [71.013199, 15.0], [89.0242, 13.0], [91.912598, 28.0], [91.915298, 23.0], [99.440903, 12.0], [119.247299, 14.0], [120.726303, 12.0], [125.024399, 34.0], [140.428207, 17.0], [146.346497, 13.0], [161.024506, 26.0], [163.667892, 13.0], [165.055603, 51.0], [169.014099, 101.0], [170.018402, 15.0], [177.019104, 80.0], [185.101898, 16.0], [189.019394, 33.0], [191.034607, 16.0], [195.066299, 51.0], [195.597107, 13.0], [205.013794, 23.0], [206.082306, 18.0], [208.266693, 13.0], [233.008896, 571.0], [234.011993, 80.0], [245.906693, 12.0], [263.730713, 13.0], [265.022888, 14.0], [265.035095, 999.0], [266.038788, 151.0], [267.014496, 14.0], [269.433594, 15.0], [273.004395, 83.0], [274.007202, 14.0], [289.071808, 16.0], [300.998596, 30.0], [305.029907, 93.0], [306.033386, 37.0], [307.035095, 34.0], [308.038605, 17.0], [309.024811, 180.0], [309.039398, 15.0], [310.028687, 32.0], [359.150391, 63.0], [407.170593, 21.0], [452.371613, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 190.1354 Da; putative annotation: N/A; putative formula: C13H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_22:scan:3719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324423", "EXTRACTSCAN": "2884", "SCANS": "2884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-8904000000-418711e752613b0a463c"}, "peaks": [[57.033501, 22.0], [59.012798, 180.0], [71.012802, 258.0], [72.991997, 322.0], [72.996696, 15.0], [73.028297, 54.0], [75.007599, 364.0], [83.012802, 13.0], [85.028397, 302.0], [87.007599, 135.0], [89.0233, 154.0], [95.012703, 48.0], [96.958801, 36.0], [99.0075, 32.0], [101.023201, 116.0], [103.002602, 198.0], [103.038696, 11.0], [112.984299, 31.0], [113.0233, 618.0], [113.0308, 10.0], [113.047997, 11.0], [114.026497, 18.0], [115.002403, 23.0], [116.010101, 16.0], [117.017799, 29.0], [124.006599, 16.0], [129.018097, 46.0], [131.033905, 96.0], [133.013107, 75.0], [157.012802, 47.0], [160.841003, 131.0], [163.023407, 30.0], [175.023895, 68.0], [193.034393, 381.0], [207.137497, 15.0], [225.124893, 11.0], [258.999786, 12.0], [275.138885, 15.0], [322.991913, 11.0], [365.157898, 15.0], [382.175812, 21.0], [382.230408, 11.0], [383.056488, 37.0], [383.170288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-O-Benzoylsucrose (delta mass: 492.1275 Da; putative annotation: N/A; putative formula: C16H24N6O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_GE3_01_8328:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324424", "EXTRACTSCAN": "2885", "SCANS": "2885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0901500000-22e008eeb6884d5eaf70"}, "peaks": [[87.008698, 16.0], [113.022598, 49.0], [119.0345, 14.0], [121.029198, 999.0], [122.032501, 15.0], [135.044601, 258.0], [141.019699, 20.0], [143.036102, 19.0], [159.029007, 21.0], [161.045898, 51.0], [163.041595, 37.0], [179.055206, 29.0], [193.052994, 15.0], [223.062393, 57.0], [283.082092, 59.0], [323.096985, 256.0], [324.102112, 29.0], [445.135193, 858.0], [446.143799, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione (delta mass: 419.2721 Da; putative annotation: N/A; putative formula: C22H37N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_GE8_01_8231:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324425", "EXTRACTSCAN": "2886", "SCANS": "2886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0019400000-58abcc944e622292896f"}, "peaks": [[97.064697, 11.0], [121.065903, 15.0], [138.092407, 42.0], [180.103897, 39.0], [218.1539, 126.0], [220.168503, 28.0], [222.111801, 42.0], [234.111206, 13.0], [272.202515, 22.0], [300.2052, 11.0], [316.227203, 588.0], [317.234314, 30.0], [356.255188, 15.0], [358.239594, 999.0], [359.240112, 63.0], [382.247711, 13.0], [388.246094, 24.0], [400.248413, 485.0], [401.251099, 36.0], [418.258392, 364.0], [419.259186, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 398.0122 Da; putative annotation: N/A; putative formula: C15H10O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-01:scan:890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324426", "EXTRACTSCAN": "2887", "SCANS": "2887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-030a67824767fb9b5aab"}, "peaks": [[71.013298, 11.0], [74.024399, 11.0], [79.956902, 20.0], [82.433197, 10.0], [87.008598, 15.0], [88.040001, 10.0], [96.9599, 14.0], [107.050102, 62.0], [115.076302, 13.0], [116.071701, 12.0], [119.279099, 10.0], [127.051498, 12.0], [128.035507, 35.0], [129.055893, 26.0], [130.087402, 13.0], [131.037506, 10.0], [132.045502, 16.0], [135.045502, 13.0], [144.045593, 199.0], [145.048996, 16.0], [146.061203, 480.0], [146.067093, 21.0], [147.064499, 51.0], [159.066299, 82.0], [171.066101, 11.0], [172.040604, 19.0], [172.109497, 12.0], [187.007202, 357.0], [188.010696, 58.0], [189.003204, 66.0], [189.010605, 15.0], [189.076996, 127.0], [190.051193, 999.0], [190.080002, 14.0], [191.054504, 110.0], [241.121506, 11.0], [282.333496, 10.0], [327.917603, 11.0], [364.713287, 11.0], [449.339996, 11.0], [500.511688, 11.0], [503.194, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 240.0629 Da; putative annotation: N/A; putative formula: C11H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324427", "EXTRACTSCAN": "2888", "SCANS": "2888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300000000-d99d39940fc2bfaf8943"}, "peaks": [[55.0187, 32.0], [58.0061, 22.0], [59.010899, 31.0], [59.013901, 999.0], [67.3899, 20.0], [71.010002, 27.0], [71.013802, 424.0], [72.993202, 22.0], [78.9589, 26.0], [83.013702, 38.0], [85.029297, 128.0], [89.024498, 234.0], [95.013298, 31.0], [95.049797, 40.0], [101.019897, 18.0], [101.024597, 180.0], [113.024597, 95.0], [119.034698, 84.0], [122.037498, 88.0], [123.045197, 196.0], [149.024597, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 83.9613 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324428", "EXTRACTSCAN": "2889", "SCANS": "2889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-3900000000-b2e947451c4370440f3e"}, "peaks": [[50.312801, 46.0], [58.019901, 43.0], [58.991299, 46.0], [59.548698, 44.0], [60.3508, 46.0], [62.353901, 49.0], [64.011101, 50.0], [66.453598, 49.0], [72.148598, 52.0], [73.028999, 96.0], [75.932098, 56.0], [77.527298, 51.0], [80.814301, 55.0], [85.029297, 74.0], [87.008301, 95.0], [93.034401, 330.0], [98.939201, 50.0], [99.008598, 107.0], [99.045097, 66.0], [102.948601, 223.0], [107.512802, 59.0], [111.008797, 244.0], [111.045303, 273.0], [111.237099, 52.0], [117.825897, 50.0], [129.019394, 79.0], [137.024597, 109.0], [143.035004, 74.0], [146.938599, 337.0], [153.959503, 53.0], [155.035004, 181.0], [173.045395, 999.0], [174.048706, 110.0], [191.020004, 236.0], [191.056305, 221.0], [215.736694, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3-Phenyllactic acid (delta mass: 185.1181 Da; putative annotation: N/A; putative formula: C7H16N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_Mt1B1:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324429", "EXTRACTSCAN": "2890", "SCANS": "2890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0900000000-c7eb8cbe6c4ff08901e3"}, "peaks": [[57.9758, 12.0], [68.995697, 43.0], [72.992699, 49.0], [87.009201, 41.0], [91.056999, 26.0], [103.055603, 189.0], [112.988098, 23.0], [119.050499, 166.0], [147.044403, 825.0], [165.055206, 999.0], [184.069305, 22.0], [193.097, 30.0], [350.234711, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 339.1468 Da; putative annotation: N/A; putative formula: C20H21NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_C12:scan:1024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324430", "EXTRACTSCAN": "2891", "SCANS": "2891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-7930000000-05d02f37fbacf143db26"}, "peaks": [[59.0131, 286.0], [65.515999, 85.0], [71.013298, 307.0], [83.049896, 419.0], [83.825996, 83.0], [87.611298, 81.0], [89.0242, 550.0], [94.2705, 91.0], [100.5625, 86.0], [101.0243, 236.0], [113.024696, 139.0], [113.620697, 87.0], [119.034798, 149.0], [127.008698, 87.0], [129.450104, 87.0], [145.085693, 85.0], [168.826599, 88.0], [179.056503, 222.0], [185.341095, 90.0], [189.092194, 999.0], [295.134094, 983.0], [408.906097, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 154.0259 Da; putative annotation: N/A; putative formula: CH7N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:5357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324431", "EXTRACTSCAN": "2892", "SCANS": "2892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0908000000-07735d7ca3d6ca7e1628"}, "peaks": [[71.013397, 16.0], [85.029198, 12.0], [101.0242, 12.0], [108.021599, 198.0], [109.025101, 18.0], [109.029503, 152.0], [113.024399, 11.0], [151.039703, 24.0], [152.011398, 473.0], [153.019394, 322.0], [154.022797, 38.0], [163.0401, 12.0], [165.019196, 25.0], [315.071991, 999.0], [316.075287, 178.0], [317.076385, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 82.3111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000795:scan:2932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324432", "EXTRACTSCAN": "2893", "SCANS": "2893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4709100000-03a22e2863012786624e"}, "peaks": [[59.012501, 183.0], [71.012398, 52.0], [82.959396, 12.0], [87.0075, 10.0], [89.022903, 175.0], [94.923698, 154.0], [101.023102, 62.0], [113.023399, 51.0], [116.971001, 61.0], [118.9683, 48.0], [119.033501, 80.0], [131.033798, 19.0], [141.016098, 11.0], [143.034103, 43.0], [145.104797, 215.0], [149.044601, 11.0], [152.994507, 22.0], [161.044998, 61.0], [176.927307, 11.0], [179.055801, 300.0], [258.929993, 19.0], [279.232391, 32.0], [281.247986, 11.0], [283.265198, 37.0], [341.108398, 999.0], [341.20401, 14.0], [341.221893, 57.0], [363.091095, 41.0], [387.2948, 31.0], [423.225708, 14.0], [423.242188, 11.0], [423.291809, 28.0], [423.349609, 14.0], [423.38681, 24.0], [423.419891, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 562.3502 Da; putative annotation: N/A; putative formula: C32H50O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_80RZM_BESC-904-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run366:scan:2205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324433", "EXTRACTSCAN": "2894", "SCANS": "2894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-9500080400-3fd34f705e5af09406ce"}, "peaks": [[55.6227, 47.0], [59.0131, 360.0], [65.743301, 41.0], [67.566101, 34.0], [71.013, 184.0], [86.727898, 35.0], [89.024101, 399.0], [101.0243, 140.0], [113.0243, 101.0], [119.034897, 158.0], [120.075401, 38.0], [179.056107, 275.0], [229.294006, 43.0], [254.313095, 41.0], [262.957794, 36.0], [372.561401, 39.0], [501.321289, 51.0], [519.33252, 999.0], [741.40332, 593.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 190.0488 Da; putative annotation: N/A; putative formula: C8H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:2789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324434", "EXTRACTSCAN": "2895", "SCANS": "2895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9620000000-16c50e769179124b894f"}, "peaks": [[44.997501, 200.0], [55.021599, 100.0], [59.013302, 500.0], [61.988499, 100.0], [71.010696, 500.0], [71.618401, 86.0], [72.9963, 86.0], [85.027496, 100.0], [85.920097, 86.0], [86.417099, 86.0], [87.002098, 100.0], [88.081703, 86.0], [88.633797, 86.0], [89.021896, 999.0], [89.952599, 86.0], [90.397003, 86.0], [95.009399, 100.0], [96.9729, 86.0], [98.027496, 86.0], [99.006798, 100.0], [101.022202, 300.0], [107.033203, 86.0], [111.020103, 300.0], [113.022202, 300.0], [115.081299, 86.0], [119.036102, 200.0], [125.022003, 86.0], [126.986, 100.0], [129.022797, 200.0], [131.032394, 300.0], [143.029099, 100.0], [149.047699, 86.0], [153.025299, 86.0], [154.990906, 100.0], [161.048401, 100.0], [179.059097, 200.0], [186.990799, 86.0], [191.054092, 100.0], [201.151306, 86.0], [211.097794, 86.0], [221.062805, 200.0], [248.970398, 86.0], [265.14209, 86.0], [268.915192, 86.0], [278.984497, 86.0], [286.913086, 100.0], [290.828003, 86.0], [309.194489, 86.0], [311.492096, 86.0], [369.227295, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 105.0425 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:1935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324435", "EXTRACTSCAN": "2896", "SCANS": "2896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-6c4dd83e9231847ff0bb"}, "peaks": [[72.991501, 32.0], [78.957603, 15.0], [80.049004, 19.0], [83.048599, 16.0], [87.007401, 12.0], [88.986603, 12.0], [94.028297, 13.0], [96.007401, 15.0], [98.0233, 14.0], [100.002602, 14.0], [103.041298, 36.0], [109.039398, 11.0], [110.984001, 12.0], [111.018204, 12.0], [114.018303, 13.0], [118.064796, 324.0], [120.043999, 14.0], [122.059898, 30.0], [123.055, 27.0], [134.059799, 114.0], [138.054703, 12.0], [146.059998, 10.0], [147.031204, 22.0], [151.050003, 10.0], [161.047104, 34.0], [162.054794, 999.0], [163.050293, 23.0], [181.060699, 22.0], [189.066696, 10.0], [193.060898, 27.0], [203.082993, 10.0], [221.092606, 165.0], [231.076797, 19.0], [267.098602, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 548.3358 Da; putative annotation: N/A; putative formula: C32H52O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324436", "EXTRACTSCAN": "2897", "SCANS": "2897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9600080000-6007d759cf7048b1e6e8"}, "peaks": [[57.704899, 48.0], [58.165199, 29.0], [59.0126, 389.0], [71.012497, 244.0], [72.992104, 33.0], [75.341499, 28.0], [85.028, 52.0], [89.022903, 222.0], [92.147697, 33.0], [95.012802, 34.0], [101.023003, 102.0], [101.070198, 31.0], [113.022797, 111.0], [119.033302, 112.0], [143.033203, 49.0], [161.043594, 49.0], [179.054901, 297.0], [225.061203, 55.0], [444.929413, 42.0], [510.731201, 44.0], [519.332397, 999.0], [727.388123, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 253.11 Da; putative annotation: N/A; putative formula: C16H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_A12:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324437", "EXTRACTSCAN": "2898", "SCANS": "2898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9407000000-5b6a9cc32f8901eb556d"}, "peaks": [[52.690201, 122.0], [59.013199, 393.0], [59.107201, 103.0], [71.013199, 198.0], [76.189102, 150.0], [76.603401, 130.0], [89.0242, 999.0], [97.021004, 163.0], [98.301498, 112.0], [101.024101, 234.0], [113.024498, 267.0], [115.585899, 133.0], [119.034798, 182.0], [163.126602, 153.0], [179.056107, 173.0], [242.255096, 126.0], [323.534088, 130.0], [341.103485, 403.0], [356.127014, 460.0], [363.195587, 132.0], [369.148499, 129.0], [371.150696, 814.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 184.0244 Da; putative annotation: N/A; putative formula: C6N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324438", "EXTRACTSCAN": "2899", "SCANS": "2899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009m-8974000000-461ee24fe741cfb020bc"}, "peaks": [[55.480099, 75.0], [59.013599, 459.0], [60.976398, 82.0], [64.2062, 93.0], [71.013901, 357.0], [71.187103, 92.0], [72.4123, 80.0], [72.938004, 73.0], [89.0243, 999.0], [98.024696, 79.0], [101.0242, 218.0], [113.024597, 257.0], [119.035103, 325.0], [141.966095, 70.0], [143.034393, 120.0], [145.062103, 325.0], [161.0448, 173.0], [175.051102, 176.0], [179.056107, 636.0], [198.159302, 96.0], [214.298492, 152.0], [244.145706, 154.0], [246.088394, 519.0], [247.092102, 97.0], [266.471802, 85.0], [270.123413, 574.0], [271.127106, 141.0], [274.831085, 85.0], [286.521912, 108.0], [313.505615, 79.0], [341.109009, 900.0], [342.115509, 114.0], [365.644104, 81.0], [467.97229, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 143.2946 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324439", "EXTRACTSCAN": "2900", "SCANS": "2900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-8900000000-ed9951855dc519b7de6f"}, "peaks": [[59.0126, 117.0], [59.013, 197.0], [59.013401, 241.0], [59.013901, 176.0], [71.012398, 276.0], [71.012901, 479.0], [71.013496, 630.0], [71.014099, 497.0], [71.014603, 292.0], [72.991501, 310.0], [72.992104, 583.0], [72.992599, 840.0], [72.993202, 748.0], [72.993797, 455.0], [72.9944, 185.0], [85.027802, 212.0], [85.028503, 392.0], [85.029297, 555.0], [85.029999, 480.0], [85.0308, 289.0], [89.024696, 122.0], [95.013802, 156.0], [95.014603, 125.0], [101.023598, 164.0], [101.024597, 180.0], [101.025497, 119.0], [103.002197, 141.0], [103.003197, 209.0], [103.004204, 189.0], [113.021698, 242.0], [113.022903, 480.0], [113.024002, 719.0], [113.0252, 674.0], [113.026299, 420.0], [113.027397, 184.0], [116.048599, 120.0], [116.049797, 197.0], [116.051003, 216.0], [116.0522, 144.0], [131.034195, 140.0], [131.035706, 149.0], [193.028503, 243.0], [193.031097, 562.0], [193.0336, 908.0], [193.036194, 999.0], [193.038696, 681.0], [193.041199, 356.0], [336.32489, 163.0], [336.330688, 182.0], [336.336609, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 386.1593 Da; putative annotation: N/A; putative formula: C20H34O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:11148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324440", "EXTRACTSCAN": "2901", "SCANS": "2901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2649000000-ff290b016045c0a701a1"}, "peaks": [[55.015999, 20.0], [55.686501, 20.0], [55.930199, 19.0], [58.7654, 26.0], [62.330101, 19.0], [63.874199, 23.0], [66.049599, 21.0], [69.6959, 27.0], [72.6745, 22.0], [73.420197, 23.0], [76.573799, 27.0], [83.049896, 103.0], [86.104301, 25.0], [91.802299, 26.0], [109.029701, 29.0], [111.074699, 26.0], [112.985703, 370.0], [119.5308, 26.0], [121.029503, 208.0], [126.449997, 28.0], [132.958206, 26.0], [147.045197, 38.0], [161.097198, 37.0], [169.014297, 52.0], [179.071396, 48.0], [179.107803, 44.0], [180.973099, 70.0], [205.087006, 556.0], [206.090302, 47.0], [223.097198, 37.0], [300.256989, 28.0], [327.12381, 999.0], [328.127197, 209.0], [370.189087, 26.0], [394.9422, 27.0], [410.888306, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 252.1213 Da; putative annotation: N/A; putative formula: C13H21N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:2624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324441", "EXTRACTSCAN": "2902", "SCANS": "2902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3906000000-5f901d0cc3cd558e6dd9"}, "peaks": [[51.285099, 20.0], [52.069698, 19.0], [52.1628, 19.0], [75.009102, 29.0], [76.230904, 18.0], [81.513603, 20.0], [85.029999, 244.0], [94.186798, 22.0], [95.014503, 114.0], [99.009201, 86.0], [107.038002, 25.0], [113.025299, 642.0], [117.019897, 48.0], [123.216301, 19.0], [128.855896, 22.0], [129.020203, 39.0], [136.692398, 20.0], [142.899002, 21.0], [145.714096, 22.0], [150.050797, 36.0], [150.057098, 395.0], [157.015198, 28.0], [175.026306, 199.0], [177.020203, 24.0], [200.859299, 19.0], [238.855194, 20.0], [265.488495, 23.0], [326.091003, 999.0], [365.406586, 27.0], [385.093414, 20.0], [421.18161, 20.0], [422.67569, 19.0], [429.6362, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[(2Z)-3,7-Dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid (delta mass: 57.9539 Da; putative annotation: N/A; putative formula: CO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Process_Blank_2_NEG:scan:2457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324442", "EXTRACTSCAN": "2903", "SCANS": "2903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009100000-6206bb8a84e929e42f20"}, "peaks": [[291.134308, 47.0], [349.210388, 29.0], [393.201904, 999.0], [415.186005, 36.0], [433.1492, 40.0], [451.160492, 18.0], [451.331512, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 71.984 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool10_20230523075759:scan:353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324443", "EXTRACTSCAN": "2904", "SCANS": "2904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0900000000-071a6196ec575fdaf0b5"}, "peaks": [[65.002197, 11.0], [68.0131, 12.0], [110.023697, 268.0], [111.007599, 24.0], [120.991997, 12.0], [136.003098, 17.0], [136.987106, 22.0], [138.018707, 999.0], [138.0439, 10.0], [163.998093, 528.0], [182.008804, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 109.053 Da; putative annotation: N/A; putative formula: C6H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060044:scan:77", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324444", "EXTRACTSCAN": "2905", "SCANS": "2905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-240157d7b14d32973ccb"}, "peaks": [[65.035797, 16.0], [72.822899, 16.0], [75.507301, 17.0], [78.244797, 16.0], [80.163696, 15.0], [85.029503, 166.0], [86.1464, 16.0], [94.262199, 18.0], [95.013802, 134.0], [95.606201, 15.0], [99.008499, 23.0], [103.0037, 35.0], [104.806999, 16.0], [110.436501, 15.0], [113.024399, 999.0], [114.119499, 17.0], [123.203796, 15.0], [127.517197, 16.0], [128.253098, 16.0], [129.019608, 19.0], [131.412003, 22.0], [131.4272, 15.0], [131.442505, 15.0], [131.451996, 16.0], [131.478394, 19.0], [131.485596, 25.0], [131.501495, 22.0], [131.506805, 60.0], [131.518097, 34.0], [131.524704, 29.0], [131.529602, 64.0], [131.5345, 31.0], [131.540207, 35.0], [131.545395, 28.0], [131.550797, 37.0], [131.557205, 22.0], [131.577606, 20.0], [131.698593, 17.0], [157.0168, 22.0], [170.913895, 16.0], [171.542496, 15.0], [175.024597, 456.0], [190.854599, 18.0], [202.246399, 17.0], [240.633102, 17.0], [246.998596, 15.0], [254.746994, 16.0], [266.066803, 138.0], [271.876099, 17.0], [281.779388, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-L-gulonic acid (delta mass: 210.0374 Da; putative annotation: N/A; putative formula: C6H10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E6_509:scan:164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324445", "EXTRACTSCAN": "2906", "SCANS": "2906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfu-3900000000-5d8df7b3ad9179072eeb"}, "peaks": [[59.0131, 576.0], [71.0131, 99.0], [72.9925, 21.0], [85.028999, 10.0], [88.987701, 13.0], [89.023903, 96.0], [101.024101, 110.0], [103.003403, 968.0], [119.034798, 175.0], [191.019501, 61.0], [193.0354, 999.0], [193.049194, 13.0], [209.030807, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 416.2075 Da; putative annotation: N/A; putative formula: C19H33N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324446", "EXTRACTSCAN": "2907", "SCANS": "2907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9510130000-50d0529a95efe9270416"}, "peaks": [[59.014, 785.0], [71.014198, 488.0], [85.083603, 145.0], [89.024696, 794.0], [90.028397, 171.0], [100.504402, 195.0], [101.024902, 318.0], [113.024696, 258.0], [119.036003, 431.0], [179.057404, 261.0], [224.666107, 176.0], [251.124802, 150.0], [489.298004, 179.0], [490.281311, 163.0], [551.265625, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 492.2006 Da; putative annotation: N/A; putative formula: C36H29P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324447", "EXTRACTSCAN": "2908", "SCANS": "2908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0950000000-aba9b4fee53d882182bc"}, "peaks": [[85.029602, 11.0], [113.024597, 32.0], [128.035507, 999.0], [130.087494, 379.0], [179.119598, 13.0], [197.130096, 74.0], [223.109207, 106.0], [241.119705, 204.0], [259.130096, 650.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 351.0524 Da; putative annotation: N/A; putative formula: C6H9N9O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC5_1:scan:1897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324448", "EXTRACTSCAN": "2909", "SCANS": "2909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9120000000-d21a10f349d18ccc2cc0"}, "peaks": [[56.750599, 80.0], [61.215099, 90.0], [61.261101, 82.0], [77.622498, 90.0], [79.957703, 999.0], [80.965599, 390.0], [84.8713, 90.0], [86.877998, 83.0], [111.8535, 107.0], [132.046402, 123.0], [134.486694, 106.0], [212.003006, 490.0], [277.757904, 101.0], [425.01239, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 1036.3897 Da; putative annotation: N/A; putative formula: C54H64N6O9S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1331.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_RA12_01_2974:scan:341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324449", "EXTRACTSCAN": "2910", "SCANS": "2910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0290000000-0820f3ba93a282c7f145"}, "peaks": [[83.0504, 71.0], [113.023804, 10.0], [133.064697, 13.0], [149.061798, 29.0], [159.042007, 11.0], [175.040604, 44.0], [189.091599, 625.0], [190.094193, 45.0], [191.033798, 16.0], [192.042801, 19.0], [193.091003, 11.0], [205.086304, 53.0], [206.057404, 136.0], [207.066193, 614.0], [208.067993, 14.0], [221.080597, 341.0], [222.092407, 29.0], [249.076996, 425.0], [250.079803, 27.0], [279.085602, 32.0], [280.083801, 11.0], [295.134308, 999.0], [296.138214, 156.0], [303.083588, 11.0], [309.098297, 28.0], [369.122101, 11.0], [665.249878, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of URIDINE-5-MONOPHOSPHATE (delta mass: 97.9777 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV2_1:scan:519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324450", "EXTRACTSCAN": "2911", "SCANS": "2911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5119000000-19daefd9e33b17ddaa3f"}, "peaks": [[60.833302, 16.0], [70.458702, 13.0], [78.957397, 332.0], [85.488098, 14.0], [94.923599, 20.0], [96.9683, 243.0], [105.367897, 14.0], [106.605698, 13.0], [111.0186, 31.0], [115.710098, 14.0], [133.013504, 37.0], [138.979202, 17.0], [150.978806, 33.0], [172.761795, 14.0], [192.990005, 14.0], [211.002197, 116.0], [280.021393, 91.0], [296.100189, 15.0], [302.005707, 16.0], [323.029785, 999.0], [324.03479, 50.0], [362.663391, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 654.1227 Da; putative annotation: N/A; putative formula: C45H22N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF78_NEG:scan:3961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324451", "EXTRACTSCAN": "2912", "SCANS": "2912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0900500000-88557b3e828fa66cd0bb"}, "peaks": [[51.7066, 10.0], [75.008301, 57.0], [79.002701, 11.0], [89.200798, 11.0], [99.008202, 43.0], [109.878403, 11.0], [110.027397, 11.0], [129.018707, 160.0], [160.953598, 12.0], [169.187805, 13.0], [172.683197, 12.0], [177.039993, 23.0], [195.050095, 999.0], [237.216507, 12.0], [269.380402, 13.0], [282.385193, 12.0], [321.753204, 14.0], [348.026703, 14.0], [369.246887, 12.0], [377.069092, 29.0], [395.076385, 26.0], [412.021912, 12.0], [413.0896, 750.0], [591.469971, 15.0], [716.810608, 14.0], [727.489929, 16.0], [728.599915, 13.0], [736.166382, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Arabitol (delta mass: 43.9257 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_3:scan:2423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324452", "EXTRACTSCAN": "2913", "SCANS": "2913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-9affb6022aa33e69b81d"}, "peaks": [[59.013699, 49.0], [68.995796, 32.0], [69.034599, 50.0], [71.013802, 76.0], [89.024399, 95.0], [101.024399, 89.0], [101.060699, 21.0], [104.014099, 24.0], [109.029503, 22.0], [111.081497, 26.0], [120.009201, 39.0], [122.024803, 21.0], [125.097198, 77.0], [131.035004, 23.0], [133.0168, 30.0], [137.011795, 40.0], [137.097107, 29.0], [138.989807, 27.0], [140.084305, 43.0], [150.019699, 83.0], [150.989899, 38.0], [151.027893, 19.0], [151.061203, 999.0], [153.091995, 404.0], [153.128403, 149.0], [166.984802, 182.0], [166.992798, 20.0], [179.009598, 29.0], [179.107803, 20.0], [180.0177, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 87.0323 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_19NEG:scan:4430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324453", "EXTRACTSCAN": "2914", "SCANS": "2914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0290000000-30e6f74f175b406e2624"}, "peaks": [[147.003601, 163.0], [163.033096, 11.0], [164.006302, 16.0], [173.474701, 10.0], [174.998795, 52.0], [195.005493, 49.0], [215.011795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU055153 4,4'-Sulfonyldiphenol|4-(4-hydroxyphenyl)sulfonylphenol (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:3384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324454", "EXTRACTSCAN": "2915", "SCANS": "2915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1920000000-f7f817c957f1135aeef1"}, "peaks": [[79.9571, 185.0], [95.013802, 46.0], [95.502602, 11.0], [108.021599, 999.0], [112.985703, 19.0], [155.988495, 90.0], [184.052795, 52.0], [185.060501, 39.0], [249.022598, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 734.3874 Da; putative annotation: N/A; putative formula: C52H50N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "909.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324455", "EXTRACTSCAN": "2916", "SCANS": "2916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910400000-9731085268716b8733d2"}, "peaks": [[71.013199, 48.0], [72.992302, 46.0], [75.008003, 37.0], [85.028999, 291.0], [89.023903, 21.0], [92.083603, 40.0], [95.013496, 83.0], [103.003403, 29.0], [113.024399, 999.0], [114.027603, 42.0], [131.035202, 24.0], [133.014404, 28.0], [175.024704, 339.0], [179.143799, 34.0], [193.035294, 22.0], [223.133896, 125.0], [267.123596, 117.0], [268.127991, 23.0], [443.156311, 446.0], [443.22171, 19.0], [444.158691, 71.0], [465.250214, 144.0], [466.253113, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 46.9654 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:2954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324456", "EXTRACTSCAN": "2917", "SCANS": "2917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9701000000-47314bad71ca08e8cc8b"}, "peaks": [[59.0131, 221.0], [59.0135, 338.0], [59.013901, 321.0], [71.013, 230.0], [71.013603, 321.0], [71.014099, 276.0], [74.990402, 225.0], [74.990997, 250.0], [87.007599, 400.0], [87.0084, 570.0], [87.009201, 506.0], [87.010002, 307.0], [89.0233, 399.0], [89.024101, 577.0], [89.024902, 518.0], [89.025703, 313.0], [95.952003, 257.0], [96.958298, 485.0], [96.959198, 810.0], [96.960098, 999.0], [96.960999, 737.0], [96.961899, 408.0], [101.0243, 222.0], [103.919098, 303.0], [103.920097, 403.0], [103.921097, 328.0], [113.024696, 230.0], [116.927803, 287.0], [116.929001, 283.0], [119.034401, 286.0], [119.035599, 319.0], [125.058197, 244.0], [125.059601, 404.0], [125.060898, 475.0], [125.062202, 338.0], [127.040497, 222.0], [157.047195, 380.0], [157.048996, 620.0], [157.050903, 700.0], [157.052795, 481.0], [157.054596, 247.0], [169.050095, 317.0], [169.0522, 279.0], [179.053894, 279.0], [179.056198, 362.0], [179.058395, 279.0], [341.101288, 283.0], [341.107208, 405.0], [341.11319, 369.0], [341.119202, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 46.9292 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324457", "EXTRACTSCAN": "2918", "SCANS": "2918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8905000000-bf4c246bdeb46c601604"}, "peaks": [[59.013, 179.0], [59.0135, 288.0], [59.013901, 325.0], [59.014301, 229.0], [71.012901, 191.0], [71.013496, 298.0], [71.014, 305.0], [71.014603, 201.0], [89.022301, 273.0], [89.023003, 589.0], [89.023804, 929.0], [89.024597, 974.0], [89.025398, 649.0], [89.026199, 331.0], [96.9589, 160.0], [96.959801, 227.0], [96.960701, 198.0], [101.022903, 167.0], [101.023804, 257.0], [101.024803, 257.0], [101.025703, 166.0], [113.023201, 203.0], [113.0243, 270.0], [113.025497, 216.0], [119.032402, 232.0], [119.033699, 396.0], [119.034897, 507.0], [119.036102, 390.0], [119.0373, 228.0], [143.033203, 135.0], [143.034805, 181.0], [143.036407, 147.0], [161.043106, 149.0], [161.044998, 207.0], [161.046997, 176.0], [179.051193, 308.0], [179.053406, 552.0], [179.055695, 755.0], [179.057999, 625.0], [179.060303, 374.0], [179.0625, 141.0], [341.094604, 340.0], [341.100586, 668.0], [341.106598, 999.0], [341.11261, 938.0], [341.1185, 589.0], [341.124512, 267.0], [342.106689, 178.0], [342.112701, 228.0], [342.118713, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 128.0083 Da; putative annotation: N/A; putative formula: CN6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002517:Neg_c_Ac10_2_TP6i:scan:4598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324458", "EXTRACTSCAN": "2919", "SCANS": "2919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-53b71fc6c58540fbe9dd"}, "peaks": [[59.013599, 21.0], [72.992996, 38.0], [75.008598, 273.0], [89.0243, 27.0], [105.019096, 157.0], [117.018997, 21.0], [135.005005, 12.0], [135.0298, 999.0], [136.033005, 14.0], [220.344696, 13.0], [263.038086, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 72.9873 Da; putative annotation: N/A; putative formula: H-1N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002509:Neg_2243_1_TP1_1_R3:scan:5776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324459", "EXTRACTSCAN": "2920", "SCANS": "2920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-90d079147a8e21a4d62b"}, "peaks": [[59.012798, 17.0], [72.991898, 16.0], [75.007698, 470.0], [76.011101, 28.0], [88.9869, 23.0], [89.023201, 48.0], [92.994797, 35.0], [105.018303, 53.0], [117.018097, 18.0], [134.997498, 16.0], [135.028793, 999.0], [135.053101, 14.0], [136.032303, 134.0], [137.033096, 22.0], [142.991196, 11.0], [145.007401, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coumatetralyl (delta mass: 435.9381 Da; putative annotation: N/A; putative formula: C18H12O3S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:4965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324460", "EXTRACTSCAN": "2921", "SCANS": "2921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-dda4819be84d92cc84d3"}, "peaks": [[57.975201, 31.0], [93.034401, 175.0], [102.7603, 11.0], [106.042297, 216.0], [113.014503, 11.0], [115.055298, 21.0], [117.0345, 24.0], [119.050102, 132.0], [131.421295, 10.0], [135.044998, 194.0], [138.032104, 133.0], [141.070908, 999.0], [143.050095, 215.0], [160.956696, 14.0], [161.024307, 13.0], [162.953598, 16.0], [163.011002, 35.0], [164.950806, 24.0], [170.009506, 31.0], [182.009796, 31.0], [183.017303, 205.0], [187.039703, 128.0], [213.299698, 11.0], [217.986404, 14.0], [219.081406, 118.0], [233.980499, 11.0], [243.989304, 42.0], [244.436096, 11.0], [245.097107, 145.0], [247.112595, 215.0], [249.958206, 127.0], [253.985107, 13.0], [263.106995, 17.0], [267.989197, 32.0], [277.952393, 13.0], [281.992401, 21.0], [291.102509, 254.0], [291.11969, 19.0], [350.186493, 11.0], [571.519226, 13.0], [591.653076, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-5-carboxamide (delta mass: 98.0735 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324461", "EXTRACTSCAN": "2922", "SCANS": "2922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-0be3e2faed261fc30424"}, "peaks": [[50.185001, 20.0], [65.701698, 21.0], [68.155098, 21.0], [68.3536, 18.0], [72.461197, 18.0], [76.401901, 19.0], [84.868896, 19.0], [90.409103, 19.0], [100.861603, 24.0], [101.386803, 18.0], [109.899696, 22.0], [112.571701, 18.0], [114.091904, 59.0], [116.049797, 999.0], [116.927803, 201.0], [123.5345, 19.0], [129.054703, 25.0], [133.992798, 19.0], [141.045105, 201.0], [159.056, 110.0], [160.039902, 83.0], [166.404602, 19.0], [183.913803, 24.0], [213.437805, 23.0], [217.586197, 36.0], [232.096802, 19.0], [257.129303, 307.0], [257.176086, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 115.0628 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:1210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324462", "EXTRACTSCAN": "2923", "SCANS": "2923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9800000000-07cdde7e084cd37af4f2"}, "peaks": [[56.216301, 56.0], [59.013699, 393.0], [67.087196, 52.0], [68.378403, 131.0], [68.382004, 150.0], [71.013496, 220.0], [86.379799, 63.0], [89.023804, 319.0], [101.024002, 140.0], [113.023804, 83.0], [114.055702, 999.0], [119.0354, 64.0], [150.900406, 58.0], [233.070007, 70.0], [234.695404, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 172.0368 Da; putative annotation: N/A; putative formula: C7H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_93LM_GW-7986-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run65:scan:2022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324463", "EXTRACTSCAN": "2924", "SCANS": "2924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0105900000-9472ee492a1bfb14b716"}, "peaks": [[127.040199, 19.0], [151.003799, 21.0], [161.024506, 31.0], [171.029694, 30.0], [171.102295, 18.0], [178.999603, 14.0], [179.035202, 13.0], [244.802597, 12.0], [255.029694, 20.0], [271.025909, 23.0], [300.027405, 377.0], [301.0354, 170.0], [319.623108, 14.0], [331.521393, 10.0], [399.143005, 12.0], [435.073608, 13.0], [445.115204, 12.0], [463.085999, 999.0], [584.505005, 11.0], [623.849915, 11.0], [626.987183, 11.0], [635.357117, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 322.1261 Da; putative annotation: N/A; putative formula: C13H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_1LM_BESC-13-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run45:scan:1061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324464", "EXTRACTSCAN": "2925", "SCANS": "2925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0109000000-c8467900c1b422e77fed"}, "peaks": [[101.024498, 14.0], [108.021896, 37.0], [109.025497, 10.0], [109.029602, 34.0], [141.055893, 22.0], [152.011597, 193.0], [153.014206, 32.0], [153.019501, 94.0], [154.022797, 37.0], [159.066406, 32.0], [160.069794, 12.0], [165.019501, 12.0], [202.078796, 115.0], [202.101105, 13.0], [315.072205, 999.0], [316.075592, 986.0], [321.11911, 913.0], [322.122589, 910.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 55.9899 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324465", "EXTRACTSCAN": "2926", "SCANS": "2926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-7900000000-fad7d5946dc536d77685"}, "peaks": [[59.013699, 302.0], [68.998199, 26.0], [71.013901, 148.0], [71.050201, 21.0], [72.992996, 19.0], [73.029602, 50.0], [81.034599, 27.0], [87.008797, 19.0], [87.045197, 19.0], [89.024399, 204.0], [95.8564, 10.0], [99.008797, 132.0], [99.081596, 734.0], [100.9879, 18.0], [112.988297, 39.0], [115.003799, 176.0], [115.0401, 999.0], [115.043701, 14.0], [115.044998, 12.0], [127.039902, 18.0], [127.0765, 201.0], [143.034897, 31.0], [145.065796, 16.0], [145.0867, 20.0], [171.066605, 19.0], [189.076996, 571.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 380.0719 Da; putative annotation: N/A; putative formula: C21H16O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324466", "EXTRACTSCAN": "2927", "SCANS": "2927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0209000000-9fd8270add10f419205b"}, "peaks": [[71.0158, 10.0], [89.025299, 50.0], [113.024803, 19.0], [119.0355, 40.0], [143.034393, 16.0], [149.044907, 12.0], [156.990707, 13.0], [161.045502, 46.0], [168.990097, 16.0], [179.056595, 190.0], [199.001205, 32.0], [229.011398, 18.0], [259.022095, 41.0], [341.110413, 999.0], [342.114594, 54.0], [379.067413, 445.0], [380.075195, 23.0], [721.192993, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 143.0706 Da; putative annotation: N/A; putative formula: C5H9N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324467", "EXTRACTSCAN": "2928", "SCANS": "2928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbj-6901100000-262f94ea35336d82a51a"}, "peaks": [[59.016201, 766.0], [71.016899, 525.0], [89.028702, 999.0], [101.026604, 876.0], [113.021004, 530.0], [119.031799, 544.0], [147.046097, 680.0], [160.080704, 630.0], [323.123993, 672.0], [484.233002, 548.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 309.0677 Da; putative annotation: N/A; putative formula: C7H15N7O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-2-E098_IR002__066:scan:5610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324468", "EXTRACTSCAN": "2929", "SCANS": "2929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1900000000-7d0c66709b311ece9552"}, "peaks": [[55.539398, 12.0], [67.161903, 13.0], [85.027802, 66.0], [87.007202, 165.0], [111.007103, 999.0], [129.018005, 23.0], [173.007904, 27.0], [191.018707, 794.0], [191.677597, 14.0], [250.462006, 18.0], [376.172607, 13.0], [458.160187, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 100.0156 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324469", "EXTRACTSCAN": "2930", "SCANS": "2930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-c1bc4a0568d12ecde3c8"}, "peaks": [[51.867699, 55.0], [52.313801, 61.0], [59.012501, 404.0], [65.437302, 84.0], [71.012299, 389.0], [73.027901, 116.0], [75.124496, 70.0], [77.816498, 76.0], [85.027901, 81.0], [89.022903, 999.0], [91.798798, 166.0], [99.007004, 219.0], [101.022797, 275.0], [113.023003, 326.0], [119.0336, 319.0], [121.483704, 86.0], [141.0177, 206.0], [145.578201, 79.0], [161.044296, 110.0], [171.131195, 78.0], [175.535995, 68.0], [179.055603, 171.0], [224.988907, 81.0], [300.38089, 70.0], [300.569885, 97.0], [408.560791, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 57.9605 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:5809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324470", "EXTRACTSCAN": "2931", "SCANS": "2931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-bf05589d91f975093d25"}, "peaks": [[114.125298, 10.0], [179.109497, 25.0], [191.108704, 24.0], [245.155899, 30.0], [279.233795, 50.0], [289.146698, 13.0], [311.204712, 24.0], [313.218811, 133.0], [339.197815, 104.0], [357.208588, 999.0], [386.557892, 10.0], [415.158508, 36.0], [415.289307, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 328.2388 Da; putative annotation: N/A; putative formula: C16H33N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6458:QC20200804QCX02N:scan:5374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324471", "EXTRACTSCAN": "2932", "SCANS": "2932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9201000000-1ad1928e0a6c38b5277d"}, "peaks": [[59.012199, 987.0], [59.539799, 35.0], [71.0121, 395.0], [89.022598, 999.0], [99.685204, 35.0], [101.022499, 174.0], [113.022499, 80.0], [119.033302, 320.0], [179.055298, 88.0], [311.294891, 171.0], [327.232513, 350.0], [501.299011, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 84.9752 Da; putative annotation: N/A; putative formula: CH-1N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B4_Hilic_neg:scan:743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324472", "EXTRACTSCAN": "2933", "SCANS": "2933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-6900000000-977c9b77657b452c31db"}, "peaks": [[61.9879, 814.0], [65.013496, 33.0], [65.998001, 32.0], [66.012001, 23.0], [67.029297, 13.0], [69.009201, 18.0], [72.991096, 13.0], [82.028397, 40.0], [83.0233, 72.0], [91.0298, 15.0], [94.030502, 38.0], [95.026901, 28.0], [96.009102, 18.0], [96.0205, 25.0], [97.039597, 12.0], [98.0345, 16.0], [100.005203, 16.0], [107.029503, 26.0], [108.018501, 193.0], [109.041397, 20.0], [110.034203, 23.0], [111.021004, 13.0], [112.012497, 43.0], [119.0252, 48.0], [120.0308, 26.0], [120.057503, 16.0], [122.023804, 38.0], [123.016502, 31.0], [124.004898, 35.0], [127.014, 18.0], [135.013504, 16.0], [136.019302, 29.0], [136.999405, 18.0], [138.021103, 18.0], [138.034103, 18.0], [139.012207, 22.0], [139.048996, 19.0], [140.010895, 15.0], [147.029404, 55.0], [151.026199, 999.0], [153.0383, 16.0], [157.940903, 16.0], [203.102005, 22.0], [208.033997, 18.0], [208.126099, 14.0], [217.908905, 51.0], [218.119003, 23.0], [221.124298, 21.0], [236.122498, 19.0], [236.140793, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 248.0693 Da; putative annotation: N/A; putative formula: C14H16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:14:scan:1698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324473", "EXTRACTSCAN": "2934", "SCANS": "2934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0900000000-84ef42530e1b88af0f17"}, "peaks": [[55.718201, 16.0], [116.016701, 135.0], [140.070999, 37.0], [142.069, 532.0], [146.421997, 15.0], [151.818893, 16.0], [167.082001, 29.0], [186.059204, 999.0], [324.184509, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dobutamine (delta mass: 79.9579 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_106NEG:scan:4073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324474", "EXTRACTSCAN": "2935", "SCANS": "2935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0009000000-c3fa76860b58c205077a"}, "peaks": [[79.957703, 102.0], [80.965698, 13.0], [122.038002, 51.0], [123.045898, 18.0], [300.162598, 761.0], [380.119995, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 448.3552 Da; putative annotation: N/A; putative formula: C28H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098435_n:scan:2229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324475", "EXTRACTSCAN": "2936", "SCANS": "2936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9700001000-20590afc6196fe1a9de7"}, "peaks": [[51.706001, 247.0], [59.012299, 583.0], [59.5937, 219.0], [63.512299, 196.0], [71.012199, 727.0], [73.309502, 256.0], [73.643402, 237.0], [84.9095, 247.0], [85.028099, 332.0], [89.023003, 999.0], [95.678001, 242.0], [100.3825, 237.0], [101.023003, 466.0], [113.0233, 304.0], [119.033302, 437.0], [121.028099, 535.0], [125.095802, 799.0], [171.101898, 286.0], [179.056107, 278.0], [236.948395, 261.0], [339.198792, 473.0], [627.407227, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 326.2571 Da; putative annotation: N/A; putative formula: C18H34N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097172_n:scan:1541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324476", "EXTRACTSCAN": "2937", "SCANS": "2937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9432130000-4132c28d50e42462b11e"}, "peaks": [[59.012501, 889.0], [62.124001, 137.0], [71.012199, 607.0], [77.758598, 148.0], [89.023102, 874.0], [101.022797, 402.0], [112.984299, 261.0], [113.023598, 284.0], [116.503403, 156.0], [119.0933, 154.0], [188.291306, 177.0], [200.146896, 182.0], [243.692307, 177.0], [261.749603, 157.0], [281.260986, 601.0], [325.250702, 498.0], [330.119385, 194.0], [467.390106, 214.0], [473.299713, 210.0], [505.31311, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 164.0476 Da; putative annotation: 3,4-Dihydroxyhydrocinnamic acid; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D001d0:scan:1269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324477", "EXTRACTSCAN": "2938", "SCANS": "2938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-5b8cc9486a9bfb8ea934"}, "peaks": [[59.012501, 80.0], [109.028198, 40.0], [109.064598, 28.0], [119.049004, 127.0], [121.028397, 29.0], [135.0439, 33.0], [137.059692, 313.0], [163.0392, 157.0], [181.049896, 999.0], [182.053406, 25.0], [345.097504, 32.0], [345.22821, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 134.0577 Da; putative annotation: D-(+)-Arabitol; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E5_NEG:scan:1476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324478", "EXTRACTSCAN": "2939", "SCANS": "2939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8910000000-eefc09ebcfa49bc675a5"}, "peaks": [[58.0047, 14.0], [59.012501, 441.0], [71.012497, 342.0], [71.195396, 14.0], [72.991699, 17.0], [73.028297, 49.0], [85.028198, 36.0], [89.023102, 206.0], [101.022903, 89.0], [113.022797, 24.0], [119.033203, 12.0], [131.033401, 29.0], [149.044205, 38.0], [151.025803, 54.0], [151.059906, 999.0], [192.682098, 10.0], [283.103394, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 164.0692 Da; putative annotation: L-Iditol; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:1121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324479", "EXTRACTSCAN": "2940", "SCANS": "2940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000000-397f471360bbf4a6d975"}, "peaks": [[56.999001, 12.0], [59.014, 999.0], [71.013802, 61.0], [73.0289, 64.0], [85.028999, 65.0], [87.009102, 15.0], [89.024498, 184.0], [91.054703, 151.0], [101.0252, 43.0], [103.039803, 240.0], [109.030701, 13.0], [119.034698, 88.0], [119.0467, 16.0], [127.039001, 23.0], [139.050201, 14.0], [145.050507, 33.0], [161.082397, 27.0], [162.088501, 11.0], [163.004395, 32.0], [163.038406, 111.0], [163.060806, 288.0], [267.086395, 18.0], [327.075989, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 114.0682 Da; putative annotation: 2-Ethyl-2-hydroxybutyric acid; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324480", "EXTRACTSCAN": "2941", "SCANS": "2941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5l-9520000000-4d1d4b144a88a9b36587"}, "peaks": [[55.018902, 17.0], [57.0345, 18.0], [59.013901, 999.0], [59.0168, 17.0], [59.018398, 18.0], [68.995796, 85.0], [71.009903, 13.0], [71.013901, 367.0], [72.993103, 15.0], [73.029503, 18.0], [83.013802, 28.0], [85.029602, 85.0], [85.066002, 343.0], [89.024498, 208.0], [91.457603, 22.0], [91.463799, 26.0], [95.013901, 16.0], [101.024498, 166.0], [112.985802, 45.0], [113.024498, 96.0], [113.061096, 46.0], [115.0765, 28.0], [119.035103, 101.0], [127.076599, 28.0], [131.061203, 18.0], [131.071396, 778.0], [131.081604, 14.0], [143.637405, 10.0], [161.045502, 11.0], [173.082199, 20.0], [186.264206, 10.0], [293.124695, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-carboxylic acid, 1-pentyl- (delta mass: 44.0225 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:3131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324481", "EXTRACTSCAN": "2942", "SCANS": "2942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1690000000-969319f86d7bbc59891e"}, "peaks": [[67.673401, 33.0], [72.993103, 38.0], [73.293503, 32.0], [84.6269, 33.0], [85.040398, 48.0], [111.380402, 32.0], [113.0355, 112.0], [116.071701, 451.0], [129.103394, 112.0], [141.9655, 33.0], [166.858994, 37.0], [186.124802, 190.0], [189.368393, 36.0], [201.962402, 53.0], [229.957901, 70.0], [230.114502, 999.0], [274.093506, 160.0], [274.141296, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Tyr (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324482", "EXTRACTSCAN": "2943", "SCANS": "2943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-1590000000-0389a023bf287f988527"}, "peaks": [[70.835503, 11.0], [73.040604, 262.0], [119.050102, 71.0], [130.867401, 11.0], [131.046005, 54.0], [155.671402, 11.0], [163.040207, 38.0], [180.066498, 342.0], [193.0979, 191.0], [237.087906, 999.0], [281.033203, 15.0], [281.114197, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 100.9512 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_27_st2a_Amb_1h_5ul_ddms2:scan:1386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324483", "EXTRACTSCAN": "2944", "SCANS": "2944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7900000000-f105d32685f2852717cd"}, "peaks": [[59.012699, 39.0], [61.987202, 318.0], [63.320301, 10.0], [72.991997, 46.0], [75.007599, 386.0], [83.964203, 10.0], [86.573402, 10.0], [89.023201, 38.0], [117.018097, 17.0], [135.028793, 999.0], [163.950302, 16.0], [220.218094, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 236.105 Da; putative annotation: N/A; putative formula: C13H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324484", "EXTRACTSCAN": "2945", "SCANS": "2945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-25c030a3db4d2201ccb0"}, "peaks": [[57.034401, 12.0], [59.013599, 62.0], [71.013802, 68.0], [72.992996, 93.0], [73.029404, 122.0], [75.008598, 21.0], [85.029404, 202.0], [87.008598, 15.0], [89.0243, 73.0], [95.013802, 59.0], [99.008698, 29.0], [101.0243, 18.0], [103.003601, 49.0], [113.024399, 999.0], [115.003502, 42.0], [117.019402, 15.0], [129.019501, 22.0], [131.034897, 41.0], [133.014206, 123.0], [157.014099, 28.0], [175.024704, 248.0], [191.107697, 305.0], [193.035202, 121.0], [235.097107, 21.0], [411.129395, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tyr-Gly (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_pool_1:scan:4814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324485", "EXTRACTSCAN": "2946", "SCANS": "2946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2490000000-5d33a674d15fd2d83f04"}, "peaks": [[59.012699, 12.0], [74.023697, 164.0], [85.039597, 172.0], [87.055199, 15.0], [88.0392, 21.0], [89.0233, 13.0], [96.044403, 13.0], [101.023598, 12.0], [106.041298, 28.0], [107.049103, 233.0], [108.0541, 11.0], [111.018799, 21.0], [131.045105, 156.0], [132.029297, 13.0], [134.060104, 26.0], [139.086502, 10.0], [176.070404, 35.0], [180.065796, 23.0], [193.097397, 63.0], [219.076904, 34.0], [219.112503, 15.0], [237.027893, 12.0], [237.087296, 999.0], [238.090607, 79.0], [281.087189, 13.0], [281.114014, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 192.0427 Da; putative annotation: N/A; putative formula: C3H8N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324486", "EXTRACTSCAN": "2947", "SCANS": "2947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-8e2b2112562e82324994"}, "peaks": [[67.995796, 28.0], [134.036102, 27.0], [149.059906, 65.0], [163.039093, 11.0], [178.026093, 64.0], [193.049896, 999.0], [267.066315, 13.0], [282.088806, 11.0], [297.112915, 10.0], [298.085297, 18.0], [313.108398, 45.0], [341.103607, 28.0], [385.094391, 22.0], [385.185699, 20.0], [385.230591, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 157.0376 Da; putative annotation: N/A; putative formula: C6H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_12:scan:29348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324487", "EXTRACTSCAN": "2948", "SCANS": "2948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0291000000-c1c001b44ce74236a610"}, "peaks": [[158.005402, 999.0], [211.467896, 69.0], [223.056305, 554.0], [227.058105, 485.0], [245.037399, 542.0], [257.031311, 57.0], [271.043304, 582.0], [271.048492, 605.0], [271.053802, 502.0], [271.053802, 639.0], [271.695007, 57.0], [315.040009, 542.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Licoricidin (delta mass: 848.4423 Da; putative annotation: N/A; putative formula: C42H64N4O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1271.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_BA4_01_3246:scan:459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324488", "EXTRACTSCAN": "2949", "SCANS": "2949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0040900000-0bdcc59a90e93066df85"}, "peaks": [[163.0383, 15.0], [176.082901, 15.0], [177.093002, 27.0], [189.090698, 30.0], [192.086105, 11.0], [203.106796, 206.0], [204.0784, 26.0], [207.101898, 76.0], [215.108398, 38.0], [218.095901, 15.0], [219.106003, 49.0], [231.103104, 21.0], [233.118698, 74.0], [245.117996, 20.0], [311.093414, 13.0], [322.12381, 15.0], [339.129211, 13.0], [347.204407, 11.0], [391.18811, 30.0], [423.217804, 999.0], [424.2211, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380564-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one (delta mass: 610.1526 Da; putative annotation: N/A; putative formula: C19H34N2O18S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1219.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_GA9_01_3024:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324489", "EXTRACTSCAN": "2950", "SCANS": "2950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0038009000-beaf63750ef011767cd4"}, "peaks": [[165.019394, 34.0], [193.016998, 18.0], [271.024414, 48.0], [285.038696, 16.0], [299.017487, 334.0], [314.042603, 999.0], [315.048798, 113.0], [607.130981, 13.0], [609.145996, 945.0], [610.146423, 142.0], [611.148071, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7'-Dihydroxy-2,2'-dioxo-2H,2'H-[8,8'-bichromen]-7-yl hexopyranoside (delta mass: 630.123 Da; putative annotation: N/A; putative formula: C30H30O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1129.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3216:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324490", "EXTRACTSCAN": "2951", "SCANS": "2951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0146910000-352b68074cabfb8c8316"}, "peaks": [[92.3937, 13.0], [117.037498, 17.0], [124.040398, 20.0], [162.998596, 17.0], [164.063004, 17.0], [169.0186, 30.0], [187.038696, 15.0], [213.049301, 11.0], [235.033005, 13.0], [238.508804, 17.0], [264.037689, 13.0], [271.043213, 19.0], [279.992188, 21.0], [290.694885, 12.0], [291.031891, 130.0], [292.038696, 109.0], [293.050415, 47.0], [296.033386, 103.0], [297.042908, 11.0], [307.018585, 19.0], [308.030701, 22.0], [314.039398, 15.0], [319.027588, 303.0], [320.030487, 42.0], [335.016602, 13.0], [336.03009, 178.0], [337.0336, 163.0], [338.0354, 13.0], [447.243805, 12.0], [499.087585, 999.0], [500.087585, 163.0], [502.557495, 11.0], [515.981384, 14.0], [629.105713, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169000-02![(2R,3R,4R,5R,6R)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 378.6198 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C7_GC7_01_3213:scan:196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324491", "EXTRACTSCAN": "2952", "SCANS": "2952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0900000700-ab74d9397a81c0a21367"}, "peaks": [[87.008904, 15.0], [113.026703, 24.0], [119.034897, 13.0], [133.029404, 73.0], [134.033203, 18.0], [135.042892, 90.0], [153.050201, 15.0], [161.024399, 999.0], [162.026703, 49.0], [179.030502, 48.0], [187.037399, 17.0], [314.110809, 13.0], [331.124786, 12.0], [350.634491, 13.0], [375.107391, 11.0], [461.163208, 54.0], [463.197815, 10.0], [593.208618, 85.0], [594.212524, 25.0], [755.23938, 792.0], [756.242493, 256.0], [757.245178, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385175-01!7-hydroxy-3-(2-oxochromen-7-yl)oxy-8-[2-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl]chromen-2-one (delta mass: 628.1139 Da; putative annotation: N/A; putative formula: C37H20N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1255.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E3_GE3_01_3042:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324492", "EXTRACTSCAN": "2953", "SCANS": "2953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-0500903000-7d9d6dd18fab19ea5623"}, "peaks": [[71.015701, 12.0], [85.030098, 15.0], [101.025101, 13.0], [133.036697, 14.0], [145.047607, 11.0], [161.022995, 781.0], [162.024796, 17.0], [163.060104, 48.0], [171.039307, 11.0], [211.336304, 10.0], [261.76709, 19.0], [275.021301, 13.0], [292.033905, 10.0], [367.067413, 14.0], [393.074005, 111.0], [408.060089, 17.0], [409.067505, 24.0], [419.040405, 13.0], [437.065094, 284.0], [438.066986, 47.0], [479.086304, 18.0], [481.054596, 999.0], [482.056488, 180.0], [483.062286, 21.0], [627.110229, 540.0], [628.120422, 103.0], [629.116516, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-epsilon-Acetyllysine (delta mass: 164.0686 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081290:F_24H_Campy_60stepped_1E5_Top5:scan:2588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324493", "EXTRACTSCAN": "2954", "SCANS": "2954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-e8bdd883c73e2404184c"}, "peaks": [[58.028599, 18.0], [58.028801, 39.0], [58.028999, 61.0], [58.029202, 61.0], [58.029499, 39.0], [58.029701, 17.0], [128.071899, 11.0], [139.086899, 15.0], [139.087708, 17.0], [139.088501, 14.0], [143.116699, 15.0], [143.117493, 35.0], [143.118301, 56.0], [143.119095, 61.0], [143.119904, 40.0], [143.120697, 20.0], [145.093704, 11.0], [145.094604, 16.0], [145.095398, 46.0], [145.096207, 156.0], [145.097107, 317.0], [145.0979, 488.0], [145.098694, 484.0], [145.099503, 309.0], [145.100403, 146.0], [145.101196, 37.0], [187.101898, 19.0], [187.103195, 25.0], [187.104401, 72.0], [187.105606, 250.0], [187.106796, 566.0], [187.108002, 910.0], [187.109207, 999.0], [187.110397, 682.0], [187.111694, 355.0], [187.1129, 101.0], [187.114105, 26.0], [187.115295, 16.0], [187.116501, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324494", "EXTRACTSCAN": "2955", "SCANS": "2955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9300000000-7d57563ae84f872caa76"}, "peaks": [[51.447899, 103.0], [58.588699, 100.0], [59.012901, 362.0], [60.0616, 105.0], [61.9874, 266.0], [62.6572, 94.0], [67.8825, 115.0], [70.223099, 99.0], [71.0131, 178.0], [79.456802, 106.0], [83.971802, 110.0], [84.935303, 104.0], [89.023499, 999.0], [101.023804, 287.0], [111.692101, 89.0], [113.023499, 164.0], [114.8255, 103.0], [119.034103, 129.0], [159.028397, 180.0], [180.716095, 104.0], [221.066605, 124.0], [301.928497, 106.0], [306.193512, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 125.0148 Da; putative annotation: N/A; putative formula: C4H4N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1711_Ld1s_spleen_P80_1_20200814211213:scan:79", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324495", "EXTRACTSCAN": "2956", "SCANS": "2956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9230000000-dfd3e6be773fa1116e68"}, "peaks": [[70.245399, 22.0], [78.950104, 16.0], [78.954803, 486.0], [79.953102, 55.0], [96.5382, 13.0], [96.968697, 999.0], [123.997299, 10.0], [124.0065, 293.0], [138.979202, 56.0], [168.990204, 29.0], [199.001099, 43.0], [259.022308, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 338.0406 Da; putative annotation: N/A; putative formula: C15H10N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:8743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324496", "EXTRACTSCAN": "2957", "SCANS": "2957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4339200000-021c8d493998d8842d8c"}, "peaks": [[51.088902, 55.0], [53.509399, 70.0], [59.764801, 70.0], [63.3032, 75.0], [64.184799, 75.0], [68.747299, 75.0], [69.380798, 73.0], [81.4851, 72.0], [82.386398, 64.0], [83.049896, 122.0], [88.770401, 71.0], [89.456398, 71.0], [105.416, 83.0], [121.029701, 106.0], [148.401596, 72.0], [165.871902, 79.0], [169.014694, 114.0], [179.056396, 90.0], [192.632507, 83.0], [205.0867, 397.0], [228.220505, 86.0], [243.230392, 106.0], [300.028198, 132.0], [323.017609, 107.0], [327.12381, 999.0], [328.127991, 274.0], [374.324005, 99.0], [395.657013, 88.0], [432.812805, 80.0], [463.089203, 121.0], [477.177307, 178.0], [620.501282, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 212.1412 Da; putative annotation: N/A; putative formula: C12H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_P:scan:1080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324497", "EXTRACTSCAN": "2958", "SCANS": "2958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7941000000-e89fa3370eddeac95d80"}, "peaks": [[50.9342, 31.0], [57.033699, 74.0], [59.013, 162.0], [60.122398, 43.0], [66.914299, 35.0], [68.994698, 41.0], [71.0131, 184.0], [72.863403, 36.0], [73.028801, 41.0], [75.008102, 97.0], [85.028999, 648.0], [94.995102, 41.0], [95.013496, 202.0], [96.802299, 50.0], [99.008301, 103.0], [103.003304, 50.0], [112.985802, 156.0], [113.0243, 999.0], [129.019302, 46.0], [141.091904, 289.0], [143.107697, 393.0], [175.025208, 267.0], [199.000107, 39.0], [203.344299, 39.0], [211.134003, 548.0], [216.990204, 94.0], [255.160995, 214.0], [264.990906, 68.0], [282.981506, 58.0], [284.999603, 42.0], [292.6492, 47.0], [319.158203, 349.0], [382.042389, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 308.1107 Da; putative annotation: N/A; putative formula: C10H8N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324498", "EXTRACTSCAN": "2959", "SCANS": "2959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-ef88d1fc1f59ec61be94"}, "peaks": [[59.012501, 52.0], [69.901604, 10.0], [71.012497, 40.0], [89.023201, 25.0], [101.023003, 13.0], [108.020103, 15.0], [122.035797, 26.0], [125.022903, 18.0], [147.043304, 30.0], [148.051498, 89.0], [149.059402, 999.0], [233.065903, 15.0], [457.155396, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169467-03_C42H66O14_Hexopyranose, 1-O-[3-[(6-deoxyhexopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl]- (delta mass: 397.736 Da; putative annotation: N/A; putative formula: H10O-1P12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1191.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8466:scan:395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324499", "EXTRACTSCAN": "2960", "SCANS": "2960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0100090400-f4c0303feee4cc4e0e62"}, "peaks": [[101.027199, 15.0], [102.028, 15.0], [119.0345, 41.0], [125.023201, 21.0], [161.041595, 43.0], [179.054596, 50.0], [207.007797, 14.0], [269.137604, 13.0], [292.730194, 12.0], [329.416687, 14.0], [371.584595, 18.0], [409.179108, 11.0], [587.396301, 999.0], [588.397827, 175.0], [589.418213, 15.0], [629.415283, 27.0], [630.401978, 26.0], [659.416077, 31.0], [673.348816, 12.0], [748.563477, 10.0], [749.452209, 120.0], [750.468323, 18.0], [793.365784, 28.0], [793.442322, 308.0], [793.65918, 14.0], [794.434021, 75.0], [861.412903, 15.0], [1191.159668, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,9b-dihydroxy-6,6,9a-trimethyl-1,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran-3-one (delta mass: 920.9947 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1186.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8288:scan:430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324500", "EXTRACTSCAN": "2961", "SCANS": "2961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090000000-9481d88419f7fb93b8bd"}, "peaks": [[71.014603, 16.0], [185.133606, 43.0], [191.140503, 28.0], [193.157196, 28.0], [203.138596, 14.0], [219.140701, 13.0], [221.154694, 456.0], [222.156296, 28.0], [237.147797, 39.0], [265.144287, 999.0], [266.149109, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 551.4929 Da; putative annotation: N/A; putative formula: C35H61N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.549000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:77", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324501", "EXTRACTSCAN": "2962", "SCANS": "2962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9412000000-2f356ef8b94a6262df66"}, "peaks": [[59.011002, 59.0], [59.013901, 999.0], [61.988602, 70.0], [71.013802, 565.0], [72.016998, 33.0], [72.045403, 53.0], [72.992897, 69.0], [85.029503, 88.0], [89.024399, 809.0], [101.024399, 380.0], [113.024498, 209.0], [119.034897, 402.0], [125.856697, 39.0], [131.035095, 47.0], [132.308105, 36.0], [143.034897, 87.0], [161.045593, 97.0], [179.056107, 200.0], [225.221695, 273.0], [253.212006, 39.0], [261.803711, 36.0], [271.227509, 76.0], [326.269501, 607.0], [327.275299, 91.0], [568.492981, 58.0], [569.498474, 81.0], [610.884277, 44.0], [730.553284, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Phe (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324502", "EXTRACTSCAN": "2963", "SCANS": "2963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4590000000-e69616847b50246c7c2a"}, "peaks": [[58.0284, 39.0], [59.012299, 29.0], [71.012199, 26.0], [73.027901, 30.0], [73.039299, 453.0], [73.043503, 13.0], [84.043999, 11.0], [91.053703, 27.0], [91.797699, 17.0], [96.968102, 15.0], [101.022697, 17.0], [127.050003, 14.0], [147.044006, 165.0], [162.091202, 10.0], [164.070602, 401.0], [175.086395, 17.0], [177.102295, 114.0], [189.102005, 16.0], [221.092499, 999.0], [263.103088, 18.0], [293.114014, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305167 Harman (delta mass: 162.0622 Da; putative annotation: N/A; putative formula: C9H10N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324503", "EXTRACTSCAN": "2964", "SCANS": "2964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-b00a3cd46bb0379feb8c"}, "peaks": [[138.031006, 105.0], [163.075394, 14.0], [166.0625, 17.0], [179.070206, 11.0], [180.078201, 20.0], [181.085999, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 315.0787 Da; putative annotation: N/A; putative formula: C13H19NO4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_A1-A12_NEG:scan:2146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324504", "EXTRACTSCAN": "2965", "SCANS": "2965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900100000-34c8d6eae468e9dd7908"}, "peaks": [[72.726898, 44.0], [81.113197, 34.0], [86.2033, 35.0], [97.956703, 39.0], [128.050598, 45.0], [128.555496, 39.0], [144.045395, 145.0], [146.055496, 35.0], [146.061401, 214.0], [161.248703, 36.0], [166.033401, 40.0], [173.519104, 168.0], [173.528305, 76.0], [180.736298, 35.0], [190.050003, 999.0], [191.054794, 56.0], [211.716995, 38.0], [212.031998, 40.0], [238.907104, 36.0], [245.690094, 32.0], [272.74649, 35.0], [403.093903, 160.0], [438.000305, 38.0], [452.87439, 43.0], [466.250885, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 186.032 Da; putative annotation: N/A; putative formula: C11H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097001_n:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324505", "EXTRACTSCAN": "2966", "SCANS": "2966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9513110000-5e7cfc0512cf10a541b0"}, "peaks": [[52.783199, 174.0], [54.9347, 167.0], [56.5205, 185.0], [59.012299, 648.0], [62.041401, 160.0], [63.463799, 154.0], [69.358002, 196.0], [71.012398, 537.0], [72.893097, 199.0], [87.696098, 203.0], [89.023003, 999.0], [90.427498, 217.0], [101.023003, 506.0], [113.022797, 261.0], [119.033699, 415.0], [130.347107, 190.0], [147.869797, 205.0], [148.102402, 190.0], [179.055298, 396.0], [203.032501, 289.0], [271.098389, 489.0], [337.096588, 448.0], [365.090302, 285.0], [379.108795, 806.0], [472.610901, 213.0], [481.143799, 215.0], [527.14563, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl indole-4-carboxylate (delta mass: 26.0149 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_NQ_CY:scan:2648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324506", "EXTRACTSCAN": "2967", "SCANS": "2967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-5817ea1a6c396696684f"}, "peaks": [[115.041496, 12.0], [131.036697, 11.0], [140.049606, 77.0], [159.031693, 62.0], [168.044601, 198.0], [174.055206, 999.0], [200.016998, 69.0], [200.070999, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 128.0836 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:8342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324507", "EXTRACTSCAN": "2968", "SCANS": "2968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9722000000-ee7f8c3d913a3ccc92bd"}, "peaks": [[59.013302, 680.0], [71.013397, 416.0], [79.592102, 79.0], [85.306099, 97.0], [87.992401, 88.0], [89.0242, 546.0], [91.914101, 221.0], [99.779198, 96.0], [99.782501, 98.0], [101.024498, 235.0], [113.024399, 171.0], [115.0765, 114.0], [119.035202, 173.0], [127.403999, 112.0], [145.087097, 999.0], [160.076706, 147.0], [176.071396, 91.0], [233.009399, 156.0], [242.993607, 137.0], [263.019592, 353.0], [303.282715, 103.0], [307.139496, 563.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 141.9384 Da; putative annotation: N/A; putative formula: CH2O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324508", "EXTRACTSCAN": "2969", "SCANS": "2969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-63c3cb1974ddccd7a414"}, "peaks": [[54.808102, 21.0], [59.013199, 134.0], [59.7444, 22.0], [60.9865, 38.0], [65.531197, 25.0], [70.945099, 25.0], [71.013397, 197.0], [73.029099, 37.0], [84.740997, 28.0], [89.0242, 80.0], [94.033897, 27.0], [95.565498, 31.0], [101.024101, 78.0], [181.055603, 45.0], [181.058899, 26.0], [181.071594, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 628.2398 Da; putative annotation: N/A; putative formula: C32H44N4OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:8246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324509", "EXTRACTSCAN": "2970", "SCANS": "2970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3259100000-636dc2c638cdb55cb1dc"}, "peaks": [[56.150501, 37.0], [58.615601, 34.0], [65.117104, 39.0], [67.948196, 43.0], [79.597504, 39.0], [83.049797, 98.0], [89.024101, 60.0], [91.913101, 132.0], [99.442398, 42.0], [112.279099, 44.0], [121.029503, 90.0], [125.024399, 67.0], [150.492096, 44.0], [169.014603, 72.0], [179.071594, 67.0], [198.865906, 42.0], [205.0867, 504.0], [228.043701, 57.0], [259.997498, 47.0], [261.003998, 58.0], [263.669403, 57.0], [272.431, 44.0], [313.837402, 56.0], [327.123505, 999.0], [328.126801, 276.0], [372.633209, 43.0], [477.17749, 177.0], [505.276001, 45.0], [549.041382, 49.0], [692.996216, 48.0], [762.494385, 51.0], [788.559326, 54.0], [922.373108, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385664-01_C24H28O13_(1aS,1bS,2S,5aR,6S,6aS)-2-(beta-D-Glucopyranosyloxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-6-yl (2E)-3-(3,4-dihydroxyphenyl)acrylate (delta mass: 524.1567 Da; putative annotation: N/A; putative formula: C27H24N8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1047.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8353:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324510", "EXTRACTSCAN": "2971", "SCANS": "2971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0800090000-a9b41069f4e75b827d0d"}, "peaks": [[133.030197, 52.0], [134.037399, 11.0], [135.044998, 92.0], [137.0298, 14.0], [161.024399, 595.0], [162.027802, 13.0], [163.039993, 74.0], [179.035599, 163.0], [181.048706, 12.0], [247.061005, 34.0], [361.095398, 11.0], [523.1474, 999.0], [524.148193, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glabridin (delta mass: 648.2983 Da; putative annotation: N/A; putative formula: C35H44N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_GC11_01_8422:scan:479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324511", "EXTRACTSCAN": "2972", "SCANS": "2972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0219000000-a4c0464ababa683c90ed"}, "peaks": [[109.028099, 43.0], [121.027901, 15.0], [135.043198, 211.0], [147.044098, 22.0], [175.075302, 25.0], [201.0905, 124.0], [305.120209, 12.0], [323.128113, 999.0], [324.131592, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 176.0489 Da; putative annotation: N/A; putative formula: C11H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC4-0803-NEG:scan:2131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324512", "EXTRACTSCAN": "2973", "SCANS": "2973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-1090000000-48c7014cc633f0dae7a6"}, "peaks": [[78.956802, 148.0], [96.968399, 370.0], [138.970093, 98.0], [139.984406, 99.0], [146.041595, 101.0], [211.007095, 243.0], [212.003799, 973.0], [229.0121, 999.0], [230.019897, 950.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 388.4137 Da; putative annotation: N/A; putative formula: C27H52N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2sm_neg:scan:10733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324513", "EXTRACTSCAN": "2974", "SCANS": "2974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5859000000-acb694cb1d901248facc"}, "peaks": [[59.012901, 39.0], [61.633099, 31.0], [65.7808, 25.0], [67.323898, 24.0], [71.012703, 72.0], [71.596603, 26.0], [89.023399, 187.0], [92.215401, 57.0], [92.220703, 127.0], [99.130203, 26.0], [101.023598, 86.0], [101.113098, 30.0], [107.016899, 27.0], [113.023499, 49.0], [118.2342, 27.0], [119.033997, 141.0], [140.011093, 40.0], [143.034195, 52.0], [150.0495, 32.0], [161.043793, 97.0], [179.054794, 339.0], [181.117294, 32.0], [226.453903, 32.0], [251.199707, 95.0], [252.205093, 63.0], [253.215607, 159.0], [254.218796, 116.0], [267.230408, 71.0], [268.234894, 44.0], [282.250885, 52.0], [295.26181, 52.0], [315.394287, 31.0], [341.106293, 999.0], [387.111115, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 37.9737 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:10591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324514", "EXTRACTSCAN": "2975", "SCANS": "2975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-6904000000-5ba319c315e81a751a9b"}, "peaks": [[50.191399, 23.0], [52.136398, 26.0], [55.436001, 27.0], [56.193298, 23.0], [56.375801, 29.0], [56.377201, 33.0], [58.788101, 32.0], [74.866203, 27.0], [78.543297, 31.0], [83.049896, 999.0], [83.134804, 28.0], [83.710701, 29.0], [84.053101, 131.0], [85.313202, 28.0], [91.9133, 36.0], [93.034302, 99.0], [97.907402, 30.0], [99.406097, 39.0], [106.691803, 36.0], [107.185799, 34.0], [111.045197, 61.0], [121.029404, 359.0], [122.032997, 65.0], [126.2379, 30.0], [137.024506, 127.0], [147.045395, 48.0], [151.315903, 32.0], [163.291595, 37.0], [189.092102, 952.0], [190.095398, 323.0], [193.084702, 119.0], [195.211899, 30.0], [197.094604, 35.0], [200.692093, 31.0], [203.573898, 35.0], [205.087204, 106.0], [243.726395, 31.0], [252.090897, 33.0], [311.128693, 539.0], [312.132507, 258.0], [313.134399, 56.0], [349.127289, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 810.269 Da; putative annotation: N/A; putative formula: C49H38N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B2:scan:321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324515", "EXTRACTSCAN": "2976", "SCANS": "2976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6911000010-ae3353bf15a931a85c42"}, "peaks": [[50.4851, 15.0], [57.4604, 14.0], [59.014099, 108.0], [71.014099, 156.0], [72.9935, 192.0], [73.0298, 61.0], [75.009102, 51.0], [85.0298, 100.0], [87.009102, 50.0], [88.216797, 15.0], [89.024696, 139.0], [95.014198, 37.0], [96.960503, 237.0], [98.956703, 18.0], [99.009003, 27.0], [101.024803, 113.0], [103.004204, 115.0], [103.040703, 17.0], [111.479301, 33.0], [113.024902, 461.0], [115.004303, 20.0], [117.0196, 15.0], [119.035698, 33.0], [125.025002, 433.0], [126.904503, 18.0], [131.035507, 114.0], [133.014603, 42.0], [149.046402, 17.0], [157.014801, 43.0], [163.025406, 26.0], [175.025497, 134.0], [193.036194, 999.0], [214.847794, 17.0], [215.697098, 15.0], [235.046707, 33.0], [265.057587, 218.0], [287.091705, 17.0], [295.06781, 22.0], [301.055389, 32.0], [319.067993, 90.0], [337.0784, 256.0], [355.087311, 25.0], [390.129303, 14.0], [517.143921, 242.0], [633.551392, 16.0], [679.19751, 17.0], [839.670715, 15.0], [841.248779, 316.0], [1003.030823, 24.0], [1003.302185, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 119.0584 Da; putative annotation: N/A; putative formula: C4H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL44:scan:2634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324516", "EXTRACTSCAN": "2977", "SCANS": "2977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-2904100000-c5cabba07450886d9c87"}, "peaks": [[59.014198, 25.0], [71.013901, 10.0], [74.025101, 280.0], [89.024399, 47.0], [113.0242, 11.0], [117.018898, 37.0], [118.051102, 999.0], [119.034401, 25.0], [161.044998, 16.0], [179.056793, 75.0], [341.108704, 632.0], [460.167999, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 262.0772 Da; putative annotation: N/A; putative formula: C15H11N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_SB300:scan:3120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324517", "EXTRACTSCAN": "2978", "SCANS": "2978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0600900000-e34c165723ad3dc7a35f"}, "peaks": [[78.959801, 119.0], [128.034607, 684.0], [155.081497, 112.0], [166.061798, 58.0], [184.073807, 334.0], [185.053497, 366.0], [411.117188, 999.0], [429.120605, 974.0], [447.136597, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 24.9922 Da; putative annotation: N/A; putative formula: C25H37N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "135.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048146TP00_3Philic_P3A3_01_14245:scan:3293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324518", "EXTRACTSCAN": "2979", "SCANS": "2979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9100000000-b4275b930a31a63ce302"}, "peaks": [[20.764, 35.0], [26.4132, 52.0], [33.322601, 31.0], [33.817101, 31.0], [33.938499, 31.0], [33.969799, 31.0], [35.160999, 31.0], [35.798401, 31.0], [36.753101, 31.0], [37.152802, 31.0], [37.573101, 31.0], [37.895401, 31.0], [38.239601, 31.0], [38.9702, 31.0], [40.260399, 31.0], [41.998402, 999.0], [42.362301, 77.0], [44.041801, 31.0], [45.087299, 35.0], [45.705002, 31.0], [46.184898, 31.0], [46.590698, 31.0], [47.101299, 31.0], [47.808998, 31.0], [48.678398, 31.0], [49.1516, 31.0], [49.274601, 31.0], [49.754002, 31.0], [58.0285, 230.0], [64.007004, 233.0], [65.014801, 240.0], [65.998901, 132.0], [66.147102, 42.0], [66.164299, 66.0], [68.256302, 52.0], [69.008301, 230.0], [75.438698, 56.0], [75.488098, 59.0], [80.250999, 35.0], [80.966003, 198.0], [81.707397, 42.0], [90.009697, 195.0], [92.0252, 390.0], [93.008301, 94.0], [93.0354, 167.0], [99.927299, 104.0], [107.027, 216.0], [108.022102, 164.0], [134.035599, 115.0], [134.118195, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 125.012 Da; putative annotation: N/A; putative formula: C5H3NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324519", "EXTRACTSCAN": "2980", "SCANS": "2980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066s-5950000000-430575d5e193527b9e1e"}, "peaks": [[56.0145, 14.0], [59.012299, 26.0], [64.172997, 11.0], [74.005501, 67.0], [75.007202, 17.0], [78.957497, 181.0], [79.956001, 15.0], [80.963898, 31.0], [81.714104, 13.0], [83.727798, 14.0], [86.0233, 21.0], [87.007301, 17.0], [96.9608, 32.0], [96.968002, 674.0], [100.904602, 14.0], [101.022903, 21.0], [103.604401, 13.0], [105.017799, 63.0], [105.288902, 13.0], [124.0056, 418.0], [124.990799, 15.0], [126.001404, 42.0], [126.985397, 16.0], [128.033905, 23.0], [132.028503, 38.0], [138.978897, 38.0], [146.044205, 44.0], [151.982697, 65.0], [166.0159, 999.0], [168.988998, 51.0], [196.027603, 15.0], [199.000595, 33.0], [221.127304, 21.0], [221.146698, 14.0], [241.011703, 16.0], [259.020813, 575.0], [266.03241, 43.0], [271.360687, 16.0], [285.986206, 24.0], [286.058105, 439.0], [343.456085, 13.0], [343.503998, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 99.0654 Da; putative annotation: N/A; putative formula: CH5N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:8498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324520", "EXTRACTSCAN": "2981", "SCANS": "2981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1791000000-98711e25dcdf23b144d8"}, "peaks": [[51.665798, 12.0], [57.9743, 21.0], [59.012299, 73.0], [61.986801, 19.0], [70.028297, 43.0], [71.048698, 31.0], [78.957199, 18.0], [85.027397, 13.0], [85.869102, 13.0], [87.054703, 26.0], [110.445198, 13.0], [124.0056, 38.0], [130.031494, 136.0], [130.942596, 33.0], [132.047302, 62.0], [146.080399, 717.0], [147.057495, 94.0], [210.111694, 14.0], [217.117905, 248.0], [218.004898, 14.0], [277.120605, 999.0], [278.12439, 32.0], [294.169586, 15.0], [376.138611, 20.0], [376.19339, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 650.3455 Da; putative annotation: N/A; putative formula: C38H50O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324521", "EXTRACTSCAN": "2982", "SCANS": "2982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-9600000020-48e74b2c34a78b0f5590"}, "peaks": [[59.012798, 363.0], [60.6096, 78.0], [69.996498, 65.0], [70.032501, 69.0], [70.1744, 63.0], [71.012802, 917.0], [72.992104, 677.0], [73.028397, 127.0], [73.151299, 59.0], [75.007797, 403.0], [76.604698, 65.0], [82.528, 73.0], [83.012802, 83.0], [85.028603, 427.0], [86.2276, 74.0], [87.007896, 165.0], [89.023499, 153.0], [92.296799, 72.0], [95.012901, 111.0], [99.007797, 239.0], [101.023499, 149.0], [101.467903, 65.0], [102.778099, 76.0], [103.002998, 105.0], [103.182297, 67.0], [112.0158, 118.0], [113.023499, 954.0], [131.034302, 176.0], [133.013596, 218.0], [140.720596, 70.0], [153.016602, 73.0], [153.521194, 70.0], [154.995605, 304.0], [175.023804, 83.0], [176.273697, 91.0], [193.035004, 697.0], [214.440399, 72.0], [257.028503, 123.0], [573.846985, 67.0], [725.7677, 80.0], [794.901672, 80.0], [843.381409, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eupatorin-5-methylether CollisionEnergy:102040 (delta mass: 576.44 Da; putative annotation: N/A; putative formula: C36H64OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.538000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:11117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324522", "EXTRACTSCAN": "2983", "SCANS": "2983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0009000000-4a8aaf68f4bdd150e583"}, "peaks": [[148.7453, 39.0], [148.756302, 28.0], [148.766006, 22.0], [173.538498, 66.0], [209.292297, 13.0], [284.031311, 26.0], [299.056702, 19.0], [312.026398, 65.0], [313.025787, 13.0], [327.050507, 438.0], [328.053711, 28.0], [333.205688, 17.0], [342.026001, 16.0], [342.073914, 508.0], [343.077789, 34.0], [357.09729, 999.0], [358.100403, 67.0], [577.269897, 27.0], [929.469177, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid (delta mass: 680.3788 Da; putative annotation: N/A; putative formula: C37H52N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1359.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:8955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324523", "EXTRACTSCAN": "2984", "SCANS": "2984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000029000-52ab9c370ca6627ff262"}, "peaks": [[455.315308, 50.0], [499.309113, 14.0], [517.315674, 254.0], [518.317078, 27.0], [551.703003, 13.0], [559.327576, 42.0], [679.369324, 999.0], [680.37207, 143.0], [1197.703125, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00091915-03![(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 62.9948 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324524", "EXTRACTSCAN": "2985", "SCANS": "2985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0900002700-9308db25f068d08875e1"}, "peaks": [[89.024101, 18.0], [101.024002, 18.0], [113.023804, 24.0], [119.034897, 14.0], [125.023804, 20.0], [133.029205, 64.0], [135.044907, 58.0], [153.055405, 14.0], [161.008301, 17.0], [161.0242, 801.0], [162.026993, 23.0], [173.535599, 174.0], [173.554504, 61.0], [179.034698, 34.0], [179.055206, 14.0], [459.15271, 11.0], [461.166199, 10.0], [477.161407, 30.0], [623.218628, 292.0], [624.223022, 38.0], [785.081787, 23.0], [785.250305, 999.0], [786.253479, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384651-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 62.9956 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "832.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324525", "EXTRACTSCAN": "2986", "SCANS": "2986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0900002700-2e7f486440555b7b96cc"}, "peaks": [[113.024002, 39.0], [133.029205, 70.0], [135.044907, 59.0], [143.034393, 11.0], [148.749893, 41.0], [153.055695, 21.0], [161.008408, 17.0], [161.0242, 978.0], [162.027695, 38.0], [163.061295, 13.0], [173.532394, 22.0], [173.550903, 18.0], [179.034805, 21.0], [205.072693, 10.0], [297.09729, 13.0], [315.107788, 39.0], [326.691315, 10.0], [413.747894, 12.0], [461.166504, 126.0], [505.292511, 10.0], [607.223877, 266.0], [608.229797, 25.0], [623.207092, 13.0], [769.255127, 999.0], [770.259583, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quercetin-3-O-pentoside (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324526", "EXTRACTSCAN": "2987", "SCANS": "2987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0109600000-72fb11099b122460d143"}, "peaks": [[80.727501, 13.0], [95.881401, 14.0], [97.886803, 16.0], [98.932899, 16.0], [104.7892, 15.0], [106.012199, 15.0], [128.168701, 14.0], [148.735107, 19.0], [148.744797, 38.0], [148.755905, 41.0], [151.003601, 28.0], [158.712494, 14.0], [173.540695, 85.0], [178.996506, 14.0], [255.029404, 41.0], [271.024109, 91.0], [300.027008, 999.0], [301.0336, 284.0], [316.115295, 16.0], [323.015991, 17.0], [433.008209, 27.0], [433.076813, 849.0], [434.080292, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Suberic acid (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_B6:scan:516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324527", "EXTRACTSCAN": "2988", "SCANS": "2988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-4212cf1294611f7b9c1c"}, "peaks": [[51.7272, 13.0], [51.883202, 17.0], [55.685101, 16.0], [58.473099, 17.0], [63.502602, 16.0], [63.569401, 16.0], [83.049896, 75.0], [87.0084, 32.0], [87.459099, 17.0], [109.0662, 25.0], [111.081596, 999.0], [116.590698, 19.0], [129.092102, 37.0], [155.071793, 24.0], [155.1082, 36.0], [173.081894, 229.0], [174.917694, 26.0], [199.052399, 19.0], [217.107803, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 656.2695 Da; putative annotation: N/A; putative formula: C32H40N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3313:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324528", "EXTRACTSCAN": "2989", "SCANS": "2989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0970000000-48e01c097169bb9e0255"}, "peaks": [[83.051399, 76.0], [89.025703, 10.0], [101.025299, 34.0], [103.033401, 10.0], [113.023804, 92.0], [119.036301, 56.0], [143.0383, 19.0], [144.335907, 11.0], [161.0466, 88.0], [179.057602, 247.0], [189.093002, 674.0], [190.095703, 27.0], [295.135406, 999.0], [296.138397, 106.0], [475.203094, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 130.0739 Da; putative annotation: N/A; putative formula: C5H10N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324529", "EXTRACTSCAN": "2990", "SCANS": "2990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2902000000-98a0eb368d2c88bcf817"}, "peaks": [[50.764702, 13.0], [59.012798, 82.0], [71.012901, 60.0], [73.398804, 11.0], [80.2845, 12.0], [82.086403, 13.0], [83.006798, 12.0], [89.023399, 186.0], [89.458801, 13.0], [101.0233, 63.0], [111.055298, 184.0], [113.023399, 51.0], [119.033897, 87.0], [120.723099, 12.0], [129.065903, 999.0], [131.034103, 15.0], [143.034195, 19.0], [149.044601, 13.0], [149.260696, 13.0], [150.539902, 12.0], [155.613907, 12.0], [161.044693, 35.0], [173.524094, 13.0], [174.2397, 12.0], [179.055099, 106.0], [188.235703, 13.0], [197.031403, 13.0], [267.51651, 14.0], [277.613708, 14.0], [315.897797, 13.0], [336.451294, 14.0], [341.108398, 354.0], [391.908508, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 163.0847 Da; putative annotation: N/A; putative formula: C6H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324530", "EXTRACTSCAN": "2991", "SCANS": "2991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5509000000-cbf2b83462c93841d9f5"}, "peaks": [[56.0121, 22.0], [59.012798, 132.0], [71.012802, 106.0], [72.164803, 22.0], [72.362099, 24.0], [75.5756, 24.0], [89.023399, 190.0], [92.105797, 26.0], [95.129204, 27.0], [95.301003, 25.0], [101.0233, 88.0], [113.0233, 65.0], [119.033997, 117.0], [119.698601, 26.0], [146.067596, 22.0], [148.7099, 26.0], [150.031601, 27.0], [157.856003, 27.0], [161.044693, 45.0], [173.324997, 26.0], [179.055496, 193.0], [219.803299, 45.0], [303.5065, 30.0], [341.108398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 118.0051 Da; putative annotation: N/A; putative formula: C7H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:3993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324531", "EXTRACTSCAN": "2992", "SCANS": "2992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kga-9720000000-193b07cae6181bf51f77"}, "peaks": [[52.368801, 14.0], [55.018398, 33.0], [57.033798, 22.0], [58.005402, 113.0], [59.013199, 672.0], [67.018303, 23.0], [69.033997, 266.0], [71.013298, 999.0], [72.992699, 187.0], [73.028999, 61.0], [79.0186, 41.0], [83.013702, 46.0], [85.029198, 345.0], [87.008301, 84.0], [89.024101, 952.0], [91.018799, 58.0], [95.013702, 266.0], [97.029404, 192.0], [99.008904, 28.0], [101.0243, 476.0], [107.014, 50.0], [108.021797, 48.0], [109.029503, 63.0], [113.024399, 334.0], [115.039902, 22.0], [119.034897, 365.0], [119.042801, 27.0], [121.0299, 24.0], [123.008797, 120.0], [125.0242, 91.0], [129.943207, 14.0], [131.035202, 40.0], [135.008804, 135.0], [135.044601, 15.0], [135.066299, 216.0], [137.024094, 26.0], [143.034897, 98.0], [149.024597, 39.0], [149.045395, 24.0], [151.003998, 36.0], [153.019394, 484.0], [161.045395, 196.0], [177.019897, 19.0], [179.056107, 375.0], [179.071106, 26.0], [183.011703, 144.0], [195.029907, 16.0], [297.064789, 192.0], [297.119598, 864.0], [297.153503, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 176.0771 Da; putative annotation: N/A; putative formula: C2H8N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_M_Neg_MS2_rep1_5uL:scan:440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324532", "EXTRACTSCAN": "2993", "SCANS": "2993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vs-9601020000-bed2c84189db4327cdff"}, "peaks": [[59.013302, 414.0], [63.0214, 55.0], [71.013397, 381.0], [78.958801, 145.0], [79.894501, 63.0], [83.013901, 73.0], [85.029404, 276.0], [87.008698, 70.0], [89.0243, 633.0], [91.820396, 164.0], [92.240799, 57.0], [95.013802, 90.0], [96.960098, 999.0], [100.040703, 65.0], [101.024498, 559.0], [110.976196, 80.0], [113.024803, 682.0], [119.035599, 293.0], [126.9058, 112.0], [127.121002, 57.0], [131.035004, 82.0], [143.036102, 124.0], [161.047195, 126.0], [193.074295, 323.0], [239.027893, 75.0], [284.869385, 59.0], [291.524689, 73.0], [330.232788, 63.0], [355.129486, 383.0], [517.188721, 888.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 179.0584 Da; putative annotation: N/A; putative formula: C9H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324533", "EXTRACTSCAN": "2994", "SCANS": "2994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9213000000-536382becebff60643ca"}, "peaks": [[53.900799, 39.0], [55.748901, 39.0], [56.1422, 45.0], [60.275799, 41.0], [62.069302, 45.0], [62.9958, 47.0], [70.896004, 41.0], [78.959099, 999.0], [79.57, 43.0], [84.965797, 43.0], [86.4478, 48.0], [96.969803, 104.0], [105.071701, 47.0], [110.152603, 43.0], [112.205299, 49.0], [120.251198, 57.0], [129.035095, 45.0], [168.616104, 62.0], [174.305893, 46.0], [188.765305, 55.0], [211.001801, 124.0], [218.264999, 139.0], [285.983887, 72.0], [362.050995, 452.0], [365.001495, 46.0], [381.931, 50.0], [459.104889, 51.0], [477.186615, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 173.1054 Da; putative annotation: N/A; putative formula: C8H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:35_OS5_M_SAMPLE_Env_C11_Neg:scan:2213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324534", "EXTRACTSCAN": "2995", "SCANS": "2995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-1900000000-71882253d43259db701b"}, "peaks": [[70.677696, 16.0], [78.345001, 13.0], [81.033096, 66.0], [82.028297, 397.0], [83.711899, 13.0], [84.007401, 16.0], [84.043999, 44.0], [85.027901, 65.0], [87.007202, 18.0], [92.049103, 30.0], [94.028099, 142.0], [95.012604, 22.0], [98.059402, 16.0], [98.324799, 15.0], [103.002701, 14.0], [107.036102, 59.0], [108.043999, 971.0], [109.028198, 32.0], [110.023399, 51.0], [110.059799, 47.0], [111.043701, 16.0], [112.038902, 229.0], [114.054298, 23.0], [124.038803, 91.0], [125.059196, 17.0], [126.055, 52.0], [126.903801, 32.0], [128.033997, 29.0], [128.1073, 23.0], [130.085999, 543.0], [136.039001, 999.0], [137.095993, 22.0], [145.060303, 19.0], [154.048004, 18.0], [172.096802, 639.0], [185.761795, 16.0], [198.0401, 101.0], [198.112396, 70.0], [267.067291, 21.0], [291.085388, 45.0], [327.119904, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 282.1465 Da; putative annotation: N/A; putative formula: C15H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run233:scan:1779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324535", "EXTRACTSCAN": "2996", "SCANS": "2996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9510100000-cd658a89064f752c52c8"}, "peaks": [[58.005199, 74.0], [59.013199, 929.0], [71.013397, 949.0], [72.992699, 181.0], [78.001602, 66.0], [85.029099, 230.0], [87.008904, 113.0], [89.0242, 999.0], [95.013702, 124.0], [101.024597, 516.0], [113.024498, 384.0], [119.034798, 543.0], [130.171402, 71.0], [134.941895, 76.0], [143.034897, 148.0], [161.045303, 123.0], [179.056305, 489.0], [206.094894, 123.0], [221.118301, 165.0], [246.9935, 79.0], [274.622894, 76.0], [368.603607, 80.0], [401.179413, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 434.2919 Da; putative annotation: N/A; putative formula: C23H50O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324536", "EXTRACTSCAN": "2997", "SCANS": "2997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9300601000-79397bf2039d7144803a"}, "peaks": [[50.021702, 24.0], [57.034199, 78.0], [59.013401, 91.0], [61.414902, 25.0], [71.013397, 117.0], [72.992996, 29.0], [75.008301, 431.0], [75.013603, 50.0], [85.028999, 443.0], [86.655502, 29.0], [87.0084, 53.0], [95.013802, 60.0], [99.0084, 59.0], [113.024002, 385.0], [115.003403, 53.0], [129.019196, 35.0], [142.439407, 26.0], [175.024307, 44.0], [178.287094, 54.0], [224.0616, 33.0], [415.269287, 47.0], [433.281586, 999.0], [535.486084, 36.0], [609.315918, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Averufin (delta mass: 32.0263 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_25:scan:3004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324537", "EXTRACTSCAN": "2998", "SCANS": "2998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0029000000-017ba974e2e2f400bade"}, "peaks": [[256.037109, 54.0], [283.025208, 19.0], [284.032501, 80.0], [295.024597, 110.0], [309.041199, 25.0], [310.047791, 16.0], [316.021606, 14.0], [367.082306, 999.0], [378.977814, 10.0], [399.1091, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 146.0371 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324538", "EXTRACTSCAN": "2999", "SCANS": "2999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901400000-e244f8cb9993dec21a04"}, "peaks": [[52.4151, 10.0], [60.6819, 12.0], [69.2911, 12.0], [83.144798, 12.0], [87.583, 11.0], [101.023201, 15.0], [117.032898, 15.0], [119.049202, 14.0], [145.028305, 999.0], [163.039093, 37.0], [174.954697, 19.0], [197.864197, 13.0], [277.264099, 13.0], [313.144196, 47.0], [331.154694, 129.0], [360.227295, 14.0], [451.662415, 14.0], [475.194489, 21.0], [493.208008, 467.0], [536.159485, 16.0], [639.242004, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 796.4266 Da; putative annotation: N/A; putative formula: C43H64N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SIR24a:scan:7008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324539", "EXTRACTSCAN": "3000", "SCANS": "3000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-315733699ee34b9584c5"}, "peaks": [[71.0121, 27.0], [72.991501, 33.0], [85.027901, 287.0], [89.022697, 27.0], [95.012199, 93.0], [103.002098, 34.0], [113.022903, 999.0], [131.033493, 10.0], [149.0439, 12.0], [175.023605, 411.0], [193.034302, 45.0], [325.077515, 27.0], [663.372986, 11.0], [971.449219, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 89.048 Da; putative annotation: N/A; putative formula: C3H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Brachy-5-438-4-R_IR02_rerun_346:scan:4685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324540", "EXTRACTSCAN": "3001", "SCANS": "3001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-4907000000-07c4e594d85349e55859"}, "peaks": [[51.141201, 30.0], [52.260502, 33.0], [59.012402, 70.0], [66.817902, 39.0], [71.012398, 110.0], [72.0075, 56.0], [88.039101, 59.0], [89.023003, 287.0], [101.0233, 85.0], [112.240097, 34.0], [113.023201, 87.0], [118.049797, 502.0], [118.158096, 33.0], [119.033401, 187.0], [143.034195, 55.0], [149.044998, 93.0], [161.044907, 37.0], [179.055099, 146.0], [242.293396, 43.0], [297.741486, 37.0], [303.361389, 37.0], [341.109314, 999.0], [403.128906, 36.0], [430.162903, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 751.552 Da; putative annotation: N/A; putative formula: C43H78NO7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1502.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_5:scan:6326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324541", "EXTRACTSCAN": "3002", "SCANS": "3002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009100400-50f94aa272f52a44baca"}, "peaks": [[202.078796, 13.0], [205.195999, 11.0], [259.243286, 51.0], [260.24649, 17.0], [303.233307, 999.0], [304.236603, 309.0], [446.304291, 46.0], [447.308014, 18.0], [464.314789, 157.0], [465.317993, 64.0], [750.543274, 313.0], [751.546509, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Furanacetic acid, 3-(3,4'-dihydroxy-2,5-dimethoxy[1,1'-biphenyl]-4-yl)-2,5-dihydro-5-oxo- (delta mass: 579.6529 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "964.746000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_RA8_01_8258:scan:424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324542", "EXTRACTSCAN": "3003", "SCANS": "3003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0009000010-1a6616274b4da00ebada"}, "peaks": [[91.004303, 12.0], [159.066193, 10.0], [165.542496, 12.0], [227.072205, 11.0], [267.103607, 56.0], [282.083588, 27.0], [283.086212, 11.0], [311.051697, 30.0], [326.078888, 42.0], [327.069702, 12.0], [341.103302, 999.0], [342.0513, 16.0], [342.110809, 138.0], [382.651215, 12.0], [384.808411, 17.0], [385.092896, 849.0], [386.0961, 93.0], [386.751312, 11.0], [388.554596, 17.0], [578.195007, 11.0], [805.985779, 394.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 183.053 Da; putative annotation: N/A; putative formula: C8H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324543", "EXTRACTSCAN": "3004", "SCANS": "3004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0309000000-7db6e2e0888ead597cb1"}, "peaks": [[71.012398, 20.0], [71.012901, 17.0], [89.0215, 45.0], [89.022301, 78.0], [89.023102, 100.0], [89.023903, 77.0], [89.024696, 44.0], [101.022003, 21.0], [101.023003, 29.0], [101.024002, 25.0], [101.024902, 15.0], [113.021797, 19.0], [113.022903, 27.0], [113.024002, 24.0], [113.0252, 15.0], [119.030502, 17.0], [119.031799, 37.0], [119.032997, 59.0], [119.034203, 61.0], [119.0355, 40.0], [119.036697, 20.0], [138.054001, 18.0], [138.055603, 19.0], [143.033096, 20.0], [143.034698, 20.0], [161.040207, 20.0], [161.042099, 39.0], [161.044098, 58.0], [161.046005, 54.0], [161.047897, 33.0], [179.048004, 24.0], [179.050293, 77.0], [179.052597, 143.0], [179.054794, 202.0], [179.057098, 174.0], [179.059402, 106.0], [179.0616, 42.0], [182.039993, 17.0], [182.042297, 28.0], [182.044601, 26.0], [182.046906, 17.0], [341.085114, 43.0], [341.091095, 154.0], [341.096985, 457.0], [341.102997, 778.0], [341.109009, 999.0], [341.11499, 768.0], [341.121002, 448.0], [341.126892, 148.0], [341.132904, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 29.9963 Da; putative annotation: N/A; putative formula: CH2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_02469:scan:728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324544", "EXTRACTSCAN": "3005", "SCANS": "3005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g59-0690000000-e8485cdf712cf45b4040"}, "peaks": [[68.515404, 11.0], [69.153801, 12.0], [69.254898, 12.0], [72.992798, 117.0], [75.315903, 10.0], [75.956299, 10.0], [87.0065, 17.0], [89.005096, 15.0], [104.233299, 11.0], [109.808502, 11.0], [117.017097, 15.0], [130.017105, 349.0], [131.013504, 174.0], [156.013504, 59.0], [158.958298, 15.0], [168.033707, 18.0], [174.024094, 635.0], [185.874802, 105.0], [186.026306, 18.0], [193.905197, 19.0], [200.020493, 28.0], [201.946899, 27.0], [202.018906, 538.0], [202.9478, 41.0], [204.036499, 33.0], [211.148895, 21.0], [218.031097, 999.0], [219.027405, 15.0], [219.925598, 18.0], [220.029297, 273.0], [247.882904, 17.0], [247.939896, 16.0], [248.042694, 22.0], [248.130096, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 166.0029 Da; putative annotation: N/A; putative formula: C7H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:2657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324545", "EXTRACTSCAN": "3006", "SCANS": "3006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-6904000000-6170bfe4e107cea67b6e"}, "peaks": [[50.741699, 65.0], [55.662399, 66.0], [59.013199, 379.0], [59.2981, 68.0], [71.013298, 483.0], [71.3853, 80.0], [87.008598, 140.0], [89.0242, 626.0], [92.065804, 113.0], [99.0084, 136.0], [101.024399, 263.0], [113.024002, 223.0], [119.0354, 209.0], [121.029297, 100.0], [123.044998, 210.0], [161.0448, 196.0], [165.055405, 508.0], [177.983704, 78.0], [179.056305, 999.0], [183.066696, 161.0], [309.082611, 776.0], [345.057404, 220.0], [345.118805, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE HYDRATE (delta mass: 88.0161 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106RM_SKWD-24-1-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run935:scan:5913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324546", "EXTRACTSCAN": "3007", "SCANS": "3007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fri-9302007300-c6842dbd91b9cb858ab1"}, "peaks": [[59.013199, 47.0], [71.013298, 66.0], [87.008499, 999.0], [89.0242, 158.0], [101.024399, 120.0], [113.024597, 51.0], [119.035103, 42.0], [125.0243, 15.0], [131.035202, 14.0], [143.035004, 44.0], [161.0457, 41.0], [174.955704, 12.0], [179.056107, 167.0], [203.056595, 16.0], [221.066498, 49.0], [263.076599, 10.0], [341.108704, 111.0], [383.119812, 252.0], [443.139313, 54.0], [485.151215, 51.0], [503.162689, 20.0], [665.214417, 988.0], [753.231812, 547.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 366.1171 Da; putative annotation: N/A; putative formula: C15H26O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_29_HILICneg:scan:14018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324547", "EXTRACTSCAN": "3008", "SCANS": "3008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvs-7512009200-3e4f87dd5e1f722f1a2b"}, "peaks": [[59.014099, 591.0], [71.014297, 378.0], [89.024803, 778.0], [101.0252, 417.0], [119.036003, 239.0], [179.056198, 514.0], [250.620697, 276.0], [383.117615, 456.0], [647.2099, 999.0], [665.213013, 993.0], [707.230286, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 228.2253 Da; putative annotation: N/A; putative formula: C18H28O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324548", "EXTRACTSCAN": "3009", "SCANS": "3009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0api-8904000000-aa740e08660c1d89a338"}, "peaks": [[40.999298, 23.0], [65.036697, 361.0], [67.015701, 382.0], [91.014099, 353.0], [96.953697, 23.0], [107.011902, 16.0], [109.0261, 999.0], [135.006104, 208.0], [153.014603, 44.0], [337.293488, 32.0], [380.962494, 20.0], [381.2341, 621.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 214.047 Da; putative annotation: N/A; putative formula: C13H12O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:QC5:scan:5160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324549", "EXTRACTSCAN": "3010", "SCANS": "3010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9530000000-e919f931a0964d53fa82"}, "peaks": [[50.055698, 23.0], [51.957199, 24.0], [57.033001, 68.0], [59.012199, 52.0], [71.012199, 45.0], [77.657799, 25.0], [84.020103, 42.0], [85.023903, 23.0], [85.027802, 999.0], [85.033096, 44.0], [89.022903, 29.0], [92.189301, 38.0], [94.1297, 29.0], [96.958504, 32.0], [101.022697, 55.0], [123.043701, 38.0], [129.0177, 71.0], [147.028702, 132.0], [151.0383, 162.0], [157.022003, 60.0], [180.923492, 27.0], [191.018402, 382.0], [209.010605, 33.0], [209.029495, 513.0], [213.040802, 44.0], [378.913513, 31.0], [405.090912, 52.0], [405.172607, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 71.9845 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324550", "EXTRACTSCAN": "3011", "SCANS": "3011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-3960000000-114dc78c6c594b74afae"}, "peaks": [[73.028, 832.0], [85.028, 14.0], [106.064697, 106.0], [118.064796, 128.0], [134.059799, 349.0], [146.059906, 412.0], [162.054901, 36.0], [174.091904, 11.0], [178.050095, 10.0], [192.102097, 999.0], [218.080704, 13.0], [220.097198, 180.0], [236.092499, 462.0], [264.087585, 879.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pantothenic acid (delta mass: 85.0167 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4A:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324551", "EXTRACTSCAN": "3012", "SCANS": "3012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9380000000-cc34e15e5ddb43051e1b"}, "peaks": [[71.013496, 42.0], [71.049896, 41.0], [84.008797, 194.0], [88.0401, 790.0], [88.044601, 17.0], [99.044601, 20.0], [116.071098, 23.0], [129.055298, 11.0], [146.081894, 382.0], [173.454498, 13.0], [173.463501, 45.0], [218.103104, 999.0], [303.080994, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 153.0511 Da; putative annotation: N/A; putative formula: C2H3N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324552", "EXTRACTSCAN": "3013", "SCANS": "3013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-2ed615c23b8964b2cc58"}, "peaks": [[61.1488, 34.0], [62.107201, 33.0], [86.683296, 38.0], [102.655098, 31.0], [116.586304, 32.0], [122.036598, 64.0], [123.044899, 321.0], [124.048203, 243.0], [130.569901, 32.0], [133.5793, 36.0], [151.039703, 999.0], [152.043106, 831.0], [169.050507, 260.0], [170.053604, 237.0], [173.456406, 99.0], [228.154999, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 671.534 Da; putative annotation: N/A; putative formula: C38H73NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.558000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:8694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324553", "EXTRACTSCAN": "3014", "SCANS": "3014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9300010400-9686200f8d74e726d16b"}, "peaks": [[53.764198, 16.0], [55.017399, 20.0], [58.0047, 25.0], [59.012501, 933.0], [59.015598, 31.0], [59.389099, 16.0], [71.012497, 462.0], [72.991699, 50.0], [79.392899, 18.0], [79.396896, 46.0], [79.617599, 16.0], [83.012604, 23.0], [85.028099, 73.0], [88.038696, 17.0], [89.023102, 307.0], [95.012604, 34.0], [96.779099, 68.0], [101.023102, 220.0], [106.889297, 16.0], [107.740402, 17.0], [113.023003, 152.0], [119.033401, 155.0], [126.9963, 17.0], [131.033096, 20.0], [135.363693, 20.0], [143.0336, 43.0], [149.044098, 18.0], [161.044006, 30.0], [179.054596, 124.0], [183.986603, 15.0], [224.733902, 17.0], [225.221298, 77.0], [226.369293, 16.0], [271.229401, 26.0], [280.264099, 22.0], [354.347412, 17.0], [377.696899, 18.0], [400.605103, 16.0], [407.473297, 19.0], [534.489014, 259.0], [552.498596, 137.0], [657.388977, 19.0], [714.553284, 999.0], [715.559082, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381053-01_C31H44O12_beta-D-Glucopyranoside, 5-(4-hydroxyphenyl)-1-[2-(4-hydroxyphenyl)ethyl]pentyl 6-O-(6-deoxy-alpha-L-mannopyranosyl)- (delta mass: 113.9889 Da; putative annotation: N/A; putative formula: C3H2N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8275:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324554", "EXTRACTSCAN": "3015", "SCANS": "3015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-0110209000-a5ee800ece8288128ca5"}, "peaks": [[112.989197, 230.0], [124.884903, 25.0], [191.112198, 22.0], [194.985199, 36.0], [230.079803, 69.0], [259.137787, 69.0], [299.162109, 201.0], [321.1427, 47.0], [327.128601, 44.0], [461.213501, 274.0], [483.204987, 150.0], [584.406982, 39.0], [607.284729, 523.0], [623.244873, 76.0], [629.267029, 999.0], [630.257202, 55.0], [675.247375, 31.0], [720.313477, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-carboxylic acid, 1-(cyclohexylmethyl)- (delta mass: 44.0232 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:1986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324555", "EXTRACTSCAN": "3016", "SCANS": "3016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1790000000-1f23f839a33114660999"}, "peaks": [[58.125999, 20.0], [71.126198, 18.0], [78.563797, 21.0], [80.274002, 20.0], [88.517197, 21.0], [92.658401, 49.0], [109.039398, 50.0], [112.039299, 34.0], [114.054604, 101.0], [116.070297, 321.0], [117.731697, 23.0], [130.0495, 50.0], [133.540405, 25.0], [139.050293, 100.0], [142.086395, 37.0], [155.082794, 47.0], [169.097504, 23.0], [185.103897, 85.0], [186.077499, 30.0], [187.1073, 54.0], [189.888107, 23.0], [200.6297, 28.0], [212.139206, 154.0], [239.859299, 21.0], [256.130493, 999.0], [300.154114, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 57.8025 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.995000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:QC-Mix_4_NEG:scan:5114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324556", "EXTRACTSCAN": "3017", "SCANS": "3017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1109000000-e7a2e86338ccf8cc1148"}, "peaks": [[53.926701, 36.0], [61.0424, 32.0], [78.972198, 37.0], [80.915604, 111.0], [125.870201, 37.0], [137.884003, 42.0], [163.617294, 41.0], [181.435501, 36.0], [183.011093, 49.0], [225.177399, 75.0], [256.985687, 50.0], [322.977386, 50.0], [325.183899, 999.0], [342.989288, 58.0], [362.991699, 55.0], [382.992798, 82.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"ADENOSINE 3',5'-CYCLIC MONOPHOSPHATE\"\" (delta mass: 84.9767 Da; putative annotation: N/A; putative formula: CH-1N3S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_C1-C12_NEG:scan:2107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324557", "EXTRACTSCAN": "3018", "SCANS": "3018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1903000000-508883fe7f93c311f80b"}, "peaks": [[54.3606, 34.0], [57.735199, 36.0], [59.045502, 30.0], [78.9589, 83.0], [91.4813, 34.0], [92.300499, 37.0], [101.950996, 43.0], [108.013496, 36.0], [134.046494, 999.0], [134.8927, 41.0], [135.539902, 39.0], [172.179596, 37.0], [173.519302, 221.0], [173.528397, 105.0], [241.450699, 34.0], [308.788605, 35.0], [328.044189, 427.0], [329.048615, 59.0], [336.678711, 34.0], [375.887085, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE (delta mass: 260.0198 Da; putative annotation: N/A; putative formula: C8H9N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:1891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324558", "EXTRACTSCAN": "3019", "SCANS": "3019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0100900000-6d71bc7772acb0c70f4d"}, "peaks": [[134.043198, 62.0], [158.924896, 91.0], [408.021088, 73.0], [426.019897, 999.0], [426.050201, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 148.0911 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324559", "EXTRACTSCAN": "3020", "SCANS": "3020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6s-9712500000-4b445cf5620de0805fbf"}, "peaks": [[57.034698, 187.0], [59.014099, 999.0], [71.014198, 274.0], [73.0299, 544.0], [78.763397, 139.0], [83.014297, 129.0], [87.635803, 124.0], [89.024597, 370.0], [97.441101, 124.0], [101.024597, 701.0], [113.0252, 296.0], [116.887901, 124.0], [118.670197, 112.0], [119.035698, 221.0], [123.045197, 146.0], [133.116501, 132.0], [161.047104, 300.0], [165.092804, 438.0], [203.603302, 122.0], [299.058685, 238.0], [311.149689, 190.0], [314.083099, 190.0], [345.157898, 296.0], [385.186493, 136.0], [403.198486, 240.0], [421.190002, 358.0], [443.193512, 226.0], [443.854797, 171.0], [445.208801, 527.0], [489.089508, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 656.253 Da; putative annotation: N/A; putative formula: C33H36N8O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1013.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:4510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324560", "EXTRACTSCAN": "3021", "SCANS": "3021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-c970fc8d40152440dc8f"}, "peaks": [[137.098007, 14.0], [179.108398, 74.0], [245.156097, 101.0], [271.135193, 38.0], [289.144592, 50.0], [295.207397, 17.0], [311.2034, 77.0], [313.218811, 130.0], [339.197388, 249.0], [339.247589, 16.0], [357.208496, 999.0], [357.290009, 13.0], [489.105591, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 421.1336 Da; putative annotation: N/A; putative formula: C18H24N5O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "680.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_C1-C12_NEG:scan:358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324561", "EXTRACTSCAN": "3022", "SCANS": "3022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9110000000-a5dafac5e9f8bab6eb45"}, "peaks": [[78.958603, 138.0], [96.965897, 48.0], [96.969101, 999.0], [138.979706, 87.0], [168.990997, 58.0], [173.526093, 99.0], [199.002304, 15.0], [223.002304, 15.0], [225.399307, 10.0], [259.02179, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CATECHIN (delta mass: 482.1752 Da; putative annotation: N/A; putative formula: C21H31N4O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324562", "EXTRACTSCAN": "3023", "SCANS": "3023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1490000000-31bd81e3b3a95ad9b365"}, "peaks": [[54.468899, 33.0], [63.375599, 33.0], [67.427498, 32.0], [76.612396, 35.0], [89.079597, 36.0], [92.269203, 35.0], [102.128502, 37.0], [102.319603, 38.0], [109.028198, 138.0], [123.043404, 46.0], [125.0233, 155.0], [137.023407, 162.0], [151.038605, 46.0], [158.707596, 43.0], [165.017899, 51.0], [179.033997, 92.0], [188.046402, 39.0], [203.071701, 91.0], [203.575699, 37.0], [205.050995, 104.0], [207.683502, 36.0], [245.081696, 243.0], [248.839493, 38.0], [289.071899, 999.0], [550.926819, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbicillin (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:2680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324563", "EXTRACTSCAN": "3024", "SCANS": "3024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0191000000-d834ebd08eb89292994a"}, "peaks": [[119.049301, 11.0], [137.059692, 53.0], [163.039001, 30.0], [164.047394, 19.0], [187.075699, 21.0], [189.091507, 22.0], [219.338104, 13.0], [231.102295, 999.0], [249.221497, 11.0], [267.234009, 12.0], [311.168793, 116.0], [311.222412, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 658.1295 Da; putative annotation: N/A; putative formula: C30H22N6O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "964.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_3:scan:674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324564", "EXTRACTSCAN": "3025", "SCANS": "3025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0349000000-9602b067144d0b0fcbc5"}, "peaks": [[71.153999, 60.0], [77.865097, 26.0], [96.8013, 24.0], [98.828102, 22.0], [128.034805, 117.0], [143.044907, 155.0], [160.005997, 108.0], [175.195602, 20.0], [177.033295, 35.0], [179.045502, 64.0], [210.087097, 61.0], [254.078598, 176.0], [266.786102, 23.0], [272.087799, 321.0], [288.065002, 107.0], [306.074097, 999.0], [307.082489, 53.0], [328.056305, 231.0], [636.646179, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 533.5673 Da; putative annotation: N/A; putative formula: C35H71N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.598000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-B-CC:scan:5181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324565", "EXTRACTSCAN": "3026", "SCANS": "3026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3290000000-bfec0655f789c13f7ff4"}, "peaks": [[71.0121, 21.0], [84.020203, 10.0], [85.028, 319.0], [92.107101, 19.0], [92.112396, 13.0], [129.018402, 25.0], [133.012604, 17.0], [147.028702, 19.0], [191.019104, 270.0], [209.029694, 999.0], [425.843994, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 416.1525 Da; putative annotation: N/A; putative formula: C28H20N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1014:scan:5367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324566", "EXTRACTSCAN": "3027", "SCANS": "3027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1900000000-da62d5890c85f8851616"}, "peaks": [[58.029301, 10.0], [70.029297, 70.0], [71.024597, 45.0], [72.008598, 37.0], [85.065598, 11.0], [95.025002, 81.0], [111.020203, 43.0], [113.035698, 368.0], [114.0196, 371.0], [131.046204, 999.0], [131.071304, 46.0], [415.144806, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 382.1531 Da; putative annotation: N/A; putative formula: C23H29O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:1671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324567", "EXTRACTSCAN": "3028", "SCANS": "3028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1900000000-d9e1424fd6cb1418e45c"}, "peaks": [[74.024002, 62.0], [74.0243, 104.0], [74.024597, 129.0], [74.024902, 96.0], [82.029602, 64.0], [82.029999, 68.0], [84.044899, 136.0], [84.045303, 221.0], [84.045601, 249.0], [84.045998, 173.0], [84.046402, 92.0], [101.071098, 62.0], [101.071602, 108.0], [101.072098, 144.0], [101.072601, 117.0], [101.073097, 69.0], [107.024803, 90.0], [107.025299, 102.0], [107.025902, 72.0], [109.040001, 90.0], [109.040497, 138.0], [109.0411, 137.0], [109.041603, 88.0], [125.034599, 81.0], [125.035301, 133.0], [125.035896, 154.0], [125.036598, 109.0], [125.0373, 59.0], [127.048897, 65.0], [127.049599, 223.0], [127.050301, 527.0], [127.050903, 856.0], [127.051598, 966.0], [127.052299, 672.0], [127.053001, 358.0], [127.053703, 106.0], [128.033798, 143.0], [128.0345, 279.0], [128.035202, 418.0], [128.035904, 395.0], [128.036606, 248.0], [128.037292, 112.0], [145.059296, 112.0], [145.060104, 361.0], [145.061005, 685.0], [145.061798, 999.0], [145.062607, 908.0], [145.0634, 562.0], [145.064301, 242.0], [145.065094, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mitoxantrone (delta mass: 444.2008 Da; putative annotation: N/A; putative formula: C22H28N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_MXT:scan:959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324568", "EXTRACTSCAN": "3029", "SCANS": "3029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008c-0029200000-8bffd4cf8988cdd847cd"}, "peaks": [[62.264999, 21.0], [66.943802, 23.0], [68.564499, 23.0], [86.4478, 23.0], [89.770599, 22.0], [91.572998, 22.0], [114.567802, 26.0], [216.862793, 235.0], [254.046097, 26.0], [256.98291, 22.0], [264.051697, 56.0], [277.061707, 30.0], [279.077301, 54.0], [295.072296, 246.0], [303.149414, 36.0], [342.121399, 169.0], [343.128387, 72.0], [351.121185, 38.0], [352.130615, 214.0], [364.129211, 79.0], [369.1315, 74.0], [370.141205, 709.0], [383.148407, 999.0], [383.190308, 17.0], [425.187103, 49.0], [443.193787, 657.0], [662.433289, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybenzaldehyde (delta mass: 87.979 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_40_Col_FR_3h_5ul_ddms2:scan:3074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324569", "EXTRACTSCAN": "3030", "SCANS": "3030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-7103f3736e8cfc43b5c6"}, "peaks": [[91.017799, 14.0], [92.025597, 36.0], [93.033401, 243.0], [108.0205, 29.0], [120.020599, 16.0], [121.028297, 999.0], [137.023193, 377.0], [165.018204, 79.0], [180.964905, 20.0], [209.008194, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PyroGlu-Val (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:4433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324570", "EXTRACTSCAN": "3031", "SCANS": "3031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1890000000-c360482bc18ec1e6c70b"}, "peaks": [[82.033501, 62.0], [84.044197, 17.0], [89.024399, 59.0], [112.039803, 22.0], [114.056801, 57.0], [116.074799, 12.0], [127.089897, 73.0], [128.033997, 55.0], [130.087006, 43.0], [153.098907, 18.0], [154.079697, 16.0], [165.1035, 16.0], [167.043701, 20.0], [167.055603, 12.0], [167.068604, 37.0], [183.114502, 627.0], [209.093201, 21.0], [227.104401, 999.0], [227.137802, 48.0], [281.113403, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 400.2293 Da; putative annotation: N/A; putative formula: C21H38O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:30-2:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324571", "EXTRACTSCAN": "3032", "SCANS": "3032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3090000000-1c2985583f892b144982"}, "peaks": [[79.957603, 200.0], [80.965302, 209.0], [96.960403, 11.0], [132.045807, 66.0], [206.780304, 36.0], [212.002594, 999.0], [399.220795, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid - 40.0 eV (delta mass: 29.0265 Da; putative annotation: N/A; putative formula: CH3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:11_ALA_ester_V70_NMBHA_F2_phosphite:scan:933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324572", "EXTRACTSCAN": "3033", "SCANS": "3033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-916ce3c81c32a421bfad"}, "peaks": [[57.034401, 34.0], [58.006001, 11.0], [71.013802, 21.0], [95.050201, 14.0], [97.065804, 110.0], [123.081398, 57.0], [125.097099, 999.0], [143.107498, 24.0], [187.097504, 236.0], [216.123993, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 104.0108 Da; putative annotation: N/A; putative formula: C3H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B2_swab_blank_swab_blank:scan:63", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324573", "EXTRACTSCAN": "3034", "SCANS": "3034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6900000000-b7a1e2c6c15d3b16c789"}, "peaks": [[54.635899, 26.0], [59.013199, 433.0], [70.323303, 30.0], [71.013, 135.0], [72.992401, 43.0], [73.029099, 40.0], [75.0084, 361.0], [76.969704, 33.0], [85.028801, 67.0], [89.024101, 120.0], [89.985497, 40.0], [101.0243, 196.0], [103.003403, 999.0], [103.040001, 159.0], [113.024597, 190.0], [119.034798, 68.0], [128.035797, 44.0], [137.023407, 34.0], [150.042206, 47.0], [151.3759, 35.0], [161.044403, 52.0], [179.055298, 56.0], [191.018204, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine (delta mass: 84.98 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_2_NEG_C18:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324574", "EXTRACTSCAN": "3035", "SCANS": "3035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910000000-00d21636728c9f614b52"}, "peaks": [[53.8242, 21.0], [57.5989, 24.0], [85.387199, 18.0], [108.743698, 20.0], [110.024902, 38.0], [111.0205, 33.0], [120.899696, 133.0], [120.908203, 22.0], [121.898003, 30.0], [124.6567, 23.0], [131.926804, 24.0], [136.714798, 20.0], [137.2285, 21.0], [140.035507, 74.0], [147.958099, 63.0], [153.0168, 44.0], [153.031006, 999.0], [178.294693, 24.0], [178.962097, 20.0], [181.919495, 67.0], [183.041901, 120.0], [195.829102, 23.0], [243.063797, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-3-indoleacetic acid (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:20_b1t2_Pbt:scan:1976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324575", "EXTRACTSCAN": "3036", "SCANS": "3036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-8a9b9cdaa542f6e4d3e5"}, "peaks": [[67.014397, 30.0], [77.712097, 31.0], [91.054398, 48.0], [93.669601, 31.0], [99.263802, 34.0], [116.050003, 91.0], [117.034103, 54.0], [118.065598, 69.0], [119.6726, 30.0], [126.267998, 29.0], [128.071594, 48.0], [136.361404, 32.0], [146.366302, 34.0], [160.075806, 46.0], [188.071304, 999.0], [204.103104, 92.0], [210.423401, 29.0], [232.3452, 35.0], [248.0569, 36.0], [248.084305, 90.0], [248.140198, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107RZM_SKWD-24-1-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run391:scan:4647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324576", "EXTRACTSCAN": "3037", "SCANS": "3037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6519100000-3160a172e7c14dc557f1"}, "peaks": [[52.744801, 34.0], [57.372799, 36.0], [59.0131, 118.0], [60.3424, 35.0], [60.422699, 38.0], [62.139099, 42.0], [71.013298, 134.0], [89.024101, 351.0], [93.524399, 42.0], [101.024399, 121.0], [103.386597, 45.0], [112.727303, 44.0], [113.0242, 92.0], [119.034897, 134.0], [161.045395, 63.0], [179.055801, 170.0], [180.176498, 48.0], [209.071701, 45.0], [236.704498, 42.0], [274.076691, 44.0], [318.885986, 48.0], [341.068909, 75.0], [341.108795, 999.0], [423.109314, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305473 Kaempferol-3-O-glucoside (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324577", "EXTRACTSCAN": "3038", "SCANS": "3038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0532-0190400000-50222618729c3143f08b"}, "peaks": [[59.971298, 26.0], [76.666603, 25.0], [93.033699, 29.0], [109.028397, 38.0], [115.295197, 25.0], [125.023201, 48.0], [146.9599, 26.0], [151.039505, 28.0], [157.672806, 26.0], [168.371704, 26.0], [174.955093, 165.0], [177.019501, 23.0], [227.034897, 244.0], [228.039795, 46.0], [230.270096, 27.0], [255.029907, 502.0], [256.035706, 142.0], [257.042297, 29.0], [284.032715, 987.0], [284.064392, 55.0], [285.039001, 325.0], [286.043488, 46.0], [322.660706, 28.0], [447.093292, 999.0], [447.154785, 60.0], [448.095612, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 360.1577 Da; putative annotation: N/A; putative formula: C13H24N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E4:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324578", "EXTRACTSCAN": "3039", "SCANS": "3039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bs-9805000000-99ec1d58308358c62fc3"}, "peaks": [[51.2323, 159.0], [59.0131, 459.0], [71.0131, 703.0], [88.810799, 288.0], [89.023903, 999.0], [90.500504, 180.0], [101.0242, 443.0], [113.024498, 262.0], [119.034698, 223.0], [149.060699, 825.0], [155.630203, 240.0], [179.056, 261.0], [197.045807, 346.0], [340.084991, 221.0], [341.086914, 336.0], [355.251709, 293.0], [359.149597, 266.0], [377.160004, 707.0], [429.349213, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.1037 Da; putative annotation: N/A; putative formula: C10H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324579", "EXTRACTSCAN": "3040", "SCANS": "3040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4910000000-5d67cb4d7c9c6ed28c29"}, "peaks": [[58.004501, 15.0], [59.012501, 456.0], [71.012398, 312.0], [72.991501, 59.0], [75.122002, 15.0], [85.028, 52.0], [87.007004, 30.0], [87.043701, 17.0], [87.1213, 17.0], [89.001503, 28.0], [89.023003, 420.0], [92.996803, 78.0], [95.0121, 27.0], [101.023003, 203.0], [109.028099, 80.0], [113.023003, 141.0], [117.033302, 323.0], [119.0336, 126.0], [123.007401, 999.0], [123.020599, 16.0], [124.010696, 30.0], [135.0439, 55.0], [141.033203, 94.0], [147.054596, 15.0], [149.060104, 31.0], [149.095993, 358.0], [153.018204, 21.0], [161.0233, 31.0], [165.034103, 48.0], [167.069794, 17.0], [177.018005, 16.0], [181.531097, 19.0], [185.023407, 90.0], [197.0233, 90.0], [198.030594, 24.0], [209.024002, 38.0], [225.018402, 60.0], [227.035004, 19.0], [229.014404, 59.0], [229.049301, 28.0], [241.086395, 26.0], [253.013596, 122.0], [257.045197, 85.0], [263.245911, 15.0], [266.75061, 17.0], [271.060913, 26.0], [285.041199, 38.0], [297.005096, 18.0], [329.029907, 185.0], [329.19989, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 194.057 Da; putative annotation: N/A; putative formula: C4H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324580", "EXTRACTSCAN": "3041", "SCANS": "3041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4920000000-71ca7c3ccda13739adbf"}, "peaks": [[59.012501, 345.0], [59.015598, 11.0], [71.012398, 452.0], [72.991699, 95.0], [73.028, 49.0], [75.007301, 101.0], [83.012299, 27.0], [85.028099, 82.0], [87.007202, 34.0], [89.023003, 571.0], [91.797302, 21.0], [95.012497, 24.0], [97.028198, 11.0], [99.007301, 23.0], [101.023003, 402.0], [109.028, 46.0], [113.023003, 188.0], [117.017899, 11.0], [119.033699, 232.0], [121.028198, 142.0], [123.0438, 999.0], [125.023003, 19.0], [129.017807, 90.0], [131.033798, 54.0], [133.028503, 16.0], [135.0439, 228.0], [137.0233, 17.0], [143.033905, 32.0], [149.0233, 16.0], [149.044098, 17.0], [151.038803, 48.0], [161.023499, 57.0], [161.044296, 67.0], [165.055099, 17.0], [177.054901, 14.0], [179.034195, 181.0], [179.055206, 126.0], [193.031799, 14.0], [193.049698, 397.0], [197.044693, 100.0], [210.053604, 21.0], [211.060394, 465.0], [221.065994, 423.0], [251.057098, 19.0], [341.087494, 14.0], [355.10321, 24.0], [373.117188, 13.0], [381.103607, 25.0], [503.141205, 79.0], [535.166321, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324581", "EXTRACTSCAN": "3042", "SCANS": "3042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00sj-3900000000-acc3ee7648ef2cebecb2"}, "peaks": [[58.004501, 15.0], [59.009399, 14.0], [59.012501, 391.0], [62.076599, 13.0], [64.200104, 14.0], [71.012398, 238.0], [72.973999, 18.0], [72.991699, 353.0], [73.027802, 17.0], [75.007301, 25.0], [83.012299, 30.0], [85.028198, 92.0], [87.007004, 25.0], [89.023003, 294.0], [91.798302, 20.0], [91.803001, 14.0], [93.032898, 17.0], [95.012299, 28.0], [101.023003, 201.0], [102.287498, 13.0], [109.028099, 47.0], [113.023003, 96.0], [119.033501, 82.0], [121.028099, 52.0], [122.035301, 13.0], [123.0439, 226.0], [131.032898, 19.0], [135.043793, 194.0], [137.023407, 19.0], [137.059998, 22.0], [139.038803, 91.0], [148.015305, 51.0], [149.023193, 425.0], [151.038696, 69.0], [162.758896, 14.0], [163.039093, 34.0], [163.075195, 54.0], [165.0186, 39.0], [166.011902, 33.0], [166.026001, 715.0], [167.033798, 53.0], [179.033798, 304.0], [181.049606, 999.0], [181.085297, 46.0], [191.033798, 26.0], [193.070694, 16.0], [197.044601, 365.0], [223.314499, 13.0], [286.863403, 18.0], [343.103394, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 20.0063 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A3:scan:1154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324582", "EXTRACTSCAN": "3043", "SCANS": "3043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5280900000-71804878a32b8dfd4bc4"}, "peaks": [[54.542, 11.0], [55.018398, 22.0], [57.034, 17.0], [59.013199, 131.0], [71.013397, 114.0], [73.029099, 66.0], [73.142799, 11.0], [83.013702, 28.0], [85.029198, 80.0], [89.024498, 53.0], [91.917801, 24.0], [93.469498, 11.0], [99.008598, 19.0], [101.0243, 161.0], [101.029701, 12.0], [111.008904, 18.0], [113.0243, 67.0], [124.0299, 13.0], [170.685394, 13.0], [175.009003, 11.0], [190.163895, 13.0], [215.975098, 13.0], [299.165314, 907.0], [305.992706, 13.0], [439.713593, 14.0], [461.218109, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 504.3453 Da; putative annotation: N/A; putative formula: C30H48O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:2838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324583", "EXTRACTSCAN": "3044", "SCANS": "3044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9400000000-efeef144e1df4610f199"}, "peaks": [[59.0131, 706.0], [61.987499, 999.0], [68.994904, 22.0], [71.013496, 508.0], [83.013496, 12.0], [85.028801, 61.0], [87.008202, 44.0], [89.024101, 811.0], [95.013397, 25.0], [101.0242, 364.0], [112.985802, 56.0], [113.024399, 268.0], [119.026199, 12.0], [119.034599, 306.0], [125.096703, 53.0], [131.034607, 63.0], [143.034698, 92.0], [149.046494, 35.0], [161.024994, 28.0], [161.045898, 95.0], [179.057007, 268.0], [187.0979, 31.0], [219.029495, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 342.1144 Da; putative annotation: N/A; putative formula: C17H26OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324584", "EXTRACTSCAN": "3045", "SCANS": "3045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009001000-7dd200d0a83ea629501e"}, "peaks": [[78.957001, 11.0], [211.0047, 30.0], [280.023102, 38.0], [323.029388, 999.0], [665.135193, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF28_NEG:scan:3961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324585", "EXTRACTSCAN": "3046", "SCANS": "3046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-f1a34432f984c4d52f12"}, "peaks": [[61.987701, 30.0], [81.045197, 17.0], [93.042198, 11.0], [93.045197, 153.0], [108.056, 23.0], [109.039803, 13.0], [110.071602, 34.0], [136.050995, 37.0], [137.034805, 120.0], [154.061203, 999.0], [239.038696, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 330.112 Da; putative annotation: N/A; putative formula: C12H22N6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096959_n:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324586", "EXTRACTSCAN": "3047", "SCANS": "3047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7931000000-9b3c21c87ccc5a4ebd98"}, "peaks": [[51.344398, 42.0], [51.982101, 41.0], [52.394402, 40.0], [54.499802, 39.0], [59.012501, 712.0], [71.012398, 559.0], [72.991501, 82.0], [73.028, 47.0], [75.627602, 45.0], [75.659698, 46.0], [83.012299, 54.0], [85.027802, 78.0], [89.023003, 929.0], [90.026497, 114.0], [93.033203, 257.0], [100.689301, 49.0], [101.023003, 474.0], [113.022903, 251.0], [119.033798, 176.0], [121.028503, 54.0], [121.6474, 51.0], [136.014603, 54.0], [137.0233, 999.0], [139.994202, 46.0], [143.034195, 65.0], [149.059906, 106.0], [152.046799, 63.0], [153.054001, 54.0], [161.0448, 256.0], [161.057602, 52.0], [162.048492, 59.0], [163.038605, 74.0], [167.033905, 88.0], [167.070297, 89.0], [168.041901, 95.0], [183.065994, 179.0], [183.175003, 51.0], [184.069199, 84.0], [185.020493, 61.0], [212.068802, 278.0], [221.617294, 48.0], [227.091797, 357.0], [275.778412, 51.0], [281.067108, 802.0], [314.119385, 69.0], [329.103607, 84.0], [329.140411, 272.0], [331.177612, 82.0], [347.148895, 82.0], [509.171387, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salidroside (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324587", "EXTRACTSCAN": "3048", "SCANS": "3048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9870000000-025ed3f56e4728add222"}, "peaks": [[58.005199, 19.0], [59.013199, 500.0], [71.013298, 221.0], [72.992599, 18.0], [85.029297, 18.0], [87.008598, 16.0], [89.024101, 462.0], [101.024399, 220.0], [113.024498, 146.0], [119.034897, 285.0], [119.049896, 140.0], [131.034607, 22.0], [143.034897, 51.0], [149.045197, 25.0], [161.045395, 54.0], [179.056, 147.0], [197.081604, 31.0], [299.113403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 176.0322 Da; putative annotation: Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E36_NEG:scan:80", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324588", "EXTRACTSCAN": "3049", "SCANS": "3049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9502000000-ea2d180a200929ef62fa"}, "peaks": [[51.044601, 93.0], [55.978699, 112.0], [57.033001, 112.0], [59.012501, 570.0], [69.9161, 93.0], [71.012398, 999.0], [72.991699, 769.0], [73.028198, 363.0], [74.028503, 95.0], [75.0075, 385.0], [77.5597, 94.0], [78.957802, 168.0], [80.963997, 137.0], [81.5355, 98.0], [85.028099, 649.0], [87.007301, 321.0], [89.023201, 228.0], [95.012604, 180.0], [99.008003, 122.0], [101.023201, 256.0], [103.002197, 126.0], [105.017799, 162.0], [110.936699, 123.0], [111.007202, 143.0], [113.023003, 645.0], [115.002197, 364.0], [115.539497, 104.0], [129.0186, 116.0], [131.033798, 183.0], [147.028198, 100.0], [147.206604, 123.0], [175.023605, 267.0], [193.034195, 440.0], [291.035187, 109.0], [309.046814, 448.0], [309.0802, 188.0], [323.099701, 130.0], [369.051392, 306.0], [369.10321, 719.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 88.0159 Da; putative annotation: D-Glyceric acid CollisionEnergy:102040; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E33_NEG:scan:91", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324589", "EXTRACTSCAN": "3050", "SCANS": "3050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-9530000000-89e111295e7dc5288820"}, "peaks": [[55.017601, 18.0], [57.033199, 49.0], [59.009499, 39.0], [59.012501, 816.0], [65.346802, 19.0], [65.599297, 17.0], [69.780098, 73.0], [71.012497, 553.0], [72.987602, 21.0], [72.991798, 684.0], [73.028099, 129.0], [75.007401, 149.0], [79.9561, 93.0], [80.963799, 195.0], [82.959702, 58.0], [83.012497, 40.0], [85.0233, 26.0], [85.028198, 335.0], [87.0075, 99.0], [89.023102, 170.0], [89.545799, 18.0], [94.979599, 23.0], [95.012398, 71.0], [96.780197, 24.0], [99.007401, 39.0], [100.932198, 17.0], [101.023102, 211.0], [103.002403, 106.0], [105.017899, 739.0], [113.023003, 389.0], [115.9188, 35.0], [119.033203, 63.0], [124.726501, 18.0], [129.017593, 45.0], [130.996902, 60.0], [131.033295, 72.0], [133.012695, 36.0], [135.341599, 18.0], [145.820496, 20.0], [175.0233, 70.0], [193.034607, 402.0], [209.444595, 18.0], [210.834, 20.0], [217.290497, 17.0], [221.065704, 31.0], [238.008698, 22.0], [251.0336, 26.0], [281.050903, 999.0], [281.086487, 295.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of D-RIBOSE (delta mass: 144.0436 Da; putative annotation: \"\"1,6-ANHYDRO-B-GLUCOSE\"\"; putative formula: C6H8O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324590", "EXTRACTSCAN": "3051", "SCANS": "3051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9520000000-9c36ae46f6859bbc6122"}, "peaks": [[55.019199, 20.0], [57.034801, 16.0], [59.014099, 999.0], [59.0173, 18.0], [71.014099, 406.0], [71.019302, 15.0], [73.0298, 194.0], [83.014099, 38.0], [85.029999, 122.0], [87.008598, 14.0], [87.045197, 18.0], [89.017799, 18.0], [89.024696, 533.0], [90.028, 12.0], [95.014099, 23.0], [99.008904, 27.0], [101.016403, 25.0], [101.024803, 441.0], [103.041, 57.0], [107.566299, 10.0], [112.873199, 11.0], [113.024902, 213.0], [119.0354, 150.0], [131.035599, 313.0], [143.053406, 18.0], [149.046295, 26.0], [157.031998, 10.0], [160.893005, 31.0], [161.046097, 62.0], [161.062393, 21.0], [188.362, 13.0], [230.938904, 11.0], [274.881989, 199.0], [292.812592, 17.0], [292.892609, 30.0], [293.088989, 555.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 262.2291 Da; putative annotation: Linoleic acid; LC-tDDA; CE30; putative formula: C18H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:6641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324591", "EXTRACTSCAN": "3052", "SCANS": "3052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9442000000-99efba34e5ac62577e1e"}, "peaks": [[57.033199, 29.0], [58.004601, 25.0], [59.009499, 35.0], [59.012501, 693.0], [59.015301, 15.0], [61.987, 41.0], [69.033096, 18.0], [70.899399, 20.0], [71.008499, 23.0], [71.012497, 519.0], [72.991798, 23.0], [73.028, 39.0], [78.957802, 28.0], [79.738701, 21.0], [82.731201, 20.0], [83.012398, 50.0], [85.028198, 75.0], [87.007599, 134.0], [89.023102, 315.0], [95.012604, 33.0], [101.023003, 168.0], [111.2341, 20.0], [113.022903, 227.0], [117.032997, 76.0], [119.033501, 134.0], [143.0336, 63.0], [145.027893, 72.0], [161.0439, 87.0], [163.038406, 20.0], [171.100403, 20.0], [179.054901, 176.0], [220.611298, 19.0], [279.232697, 999.0], [279.264191, 44.0], [293.248291, 96.0], [321.241486, 40.0], [323.097412, 132.0], [341.108612, 472.0], [417.115387, 23.0], [534.393188, 21.0], [559.350891, 112.0], [594.967102, 22.0], [603.361877, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 646.3737 Da; putative annotation: 11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid; putative formula: C36H54O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.409000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:QC2:scan:6744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324592", "EXTRACTSCAN": "3053", "SCANS": "3053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-4900000000-f539f4e10c3aafddf2dd"}, "peaks": [[59.012402, 124.0], [71.012199, 222.0], [72.9916, 404.0], [73.027901, 53.0], [75.0075, 26.0], [85.028, 180.0], [87.324699, 19.0], [89.023102, 112.0], [92.106598, 58.0], [92.112503, 39.0], [95.012703, 25.0], [101.023102, 156.0], [102.962997, 21.0], [103.002296, 157.0], [113.023102, 486.0], [129.018097, 69.0], [131.033905, 120.0], [133.013306, 62.0], [149.041397, 18.0], [157.013199, 47.0], [163.0242, 56.0], [164.526001, 21.0], [175.024597, 40.0], [181.091797, 19.0], [193.016403, 23.0], [193.034607, 999.0], [275.766815, 19.0], [295.570404, 25.0], [436.489899, 22.0], [501.320587, 71.0], [839.410889, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 129.0424 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324593", "EXTRACTSCAN": "3054", "SCANS": "3054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9410000000-c43bde9fa89bbc60aec1"}, "peaks": [[58.0056, 11.0], [59.010601, 11.0], [59.013599, 319.0], [71.013702, 311.0], [84.045303, 74.0], [85.029297, 17.0], [89.0243, 999.0], [89.028603, 13.0], [89.030197, 12.0], [96.959999, 19.0], [101.024399, 51.0], [113.024399, 80.0], [119.034897, 19.0], [128.025497, 15.0], [128.035202, 455.0], [131.034897, 97.0], [149.045395, 145.0], [210.038193, 47.0], [232.020996, 12.0], [278.038513, 14.0], [278.064789, 16.0], [278.088806, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 206.0427 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:1349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324594", "EXTRACTSCAN": "3055", "SCANS": "3055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9610000000-e45fa8cce6eeaddc22ea"}, "peaks": [[53.4333, 116.0], [54.2229, 88.0], [58.558201, 90.0], [59.012798, 755.0], [64.980103, 88.0], [66.875, 102.0], [67.069397, 103.0], [71.012802, 883.0], [72.992104, 128.0], [73.028397, 175.0], [85.028503, 350.0], [86.909798, 103.0], [87.007599, 455.0], [89.0233, 999.0], [89.999001, 97.0], [94.649002, 91.0], [95.012802, 166.0], [97.3843, 105.0], [98.611397, 91.0], [99.007896, 172.0], [101.023399, 266.0], [108.025703, 100.0], [109.576599, 109.0], [111.007698, 125.0], [112.820602, 97.0], [113.023399, 448.0], [114.0233, 89.0], [119.033997, 257.0], [124.546097, 100.0], [126.902702, 95.0], [129.018295, 276.0], [129.624405, 108.0], [132.215805, 114.0], [135.548294, 93.0], [135.901199, 94.0], [138.956207, 104.0], [141.018295, 414.0], [142.992203, 112.0], [150.956802, 90.0], [153.413406, 97.0], [162.998596, 130.0], [176.129898, 90.0], [179.055298, 243.0], [212.019608, 122.0], [217.144196, 100.0], [217.936493, 141.0], [217.944305, 277.0], [224.762207, 102.0], [251.886597, 104.0], [385.072388, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indol-4-ol, 3-[2-(dimethylamino)ethyl]-, 4-acetate (delta mass: 15.9116 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS146:global_negative_QC8_3:scan:6695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324595", "EXTRACTSCAN": "3056", "SCANS": "3056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0290000000-0294aa9cabcd68145216"}, "peaks": [[130.086807, 41.0], [131.105698, 400.0], [217.335907, 11.0], [218.012299, 65.0], [219.043701, 373.0], [233.053406, 20.0], [243.105194, 28.0], [244.193405, 103.0], [245.123596, 999.0], [246.037704, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR101000 Kaempferol-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside|Kaempferol-3-O-beta-D-glucoside-7-O-alpha-L-rhamnoside|Kaem-3-Glc-7-Rha|Kaempferol-3-glucoside-7-rhamnoside|Kaempferol-3-O-b-glucopyranosy (delta mass: 594.1457 Da; putative annotation: N/A; putative formula: C25H30N4O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_BA7_01_3070:scan:196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324596", "EXTRACTSCAN": "3057", "SCANS": "3057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0090580000-365407538fbeae369080"}, "peaks": [[141.191406, 14.0], [197.472504, 11.0], [227.029694, 12.0], [255.026001, 57.0], [283.024811, 713.0], [284.027405, 120.0], [285.041199, 308.0], [286.051086, 10.0], [428.028412, 13.0], [430.089111, 320.0], [431.100098, 144.0], [432.107513, 25.0], [447.09079, 220.0], [593.152588, 999.0], [593.234375, 12.0], [594.157776, 178.0], [595.15509, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384611-01!2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (delta mass: 550.1507 Da; putative annotation: N/A; putative formula: C16H14N20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1099.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E11_BE11_01_3277:scan:186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324597", "EXTRACTSCAN": "3058", "SCANS": "3058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bw9-0590020000-b0f98400aa9a60ef1ebe"}, "peaks": [[107.018097, 29.0], [109.032997, 42.0], [111.008102, 19.0], [116.6371, 18.0], [118.034401, 14.0], [119.014397, 49.0], [120.045601, 24.0], [135.004593, 17.0], [153.019608, 441.0], [154.021805, 51.0], [160.063705, 66.0], [161.019897, 11.0], [161.067505, 27.0], [163.003006, 788.0], [164.005707, 30.0], [167.053406, 14.0], [168.731506, 11.0], [170.542099, 11.0], [178.999405, 146.0], [211.041794, 338.0], [229.052307, 618.0], [230.063095, 17.0], [230.814804, 14.0], [231.113602, 723.0], [231.232803, 10.0], [231.781097, 12.0], [232.116592, 35.0], [255.030899, 999.0], [256.032898, 129.0], [262.245605, 14.0], [273.03949, 91.0], [299.018799, 60.0], [411.12561, 34.0], [487.116394, 21.0], [487.1474, 20.0], [505.160614, 95.0], [531.141174, 301.0], [532.148376, 36.0], [533.145081, 13.0], [549.152222, 398.0], [550.154419, 60.0], [563.91333, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00199 PE 38:3 (delta mass: 81.996 Da; putative annotation: N/A; putative formula: C6H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.551000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_31.46:scan:2524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324598", "EXTRACTSCAN": "3059", "SCANS": "3059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0027000920-96367391de7d99009c7f"}, "peaks": [[140.012497, 12.0], [196.039703, 11.0], [283.264099, 278.0], [305.248108, 898.0], [462.296692, 13.0], [480.306, 76.0], [530.228271, 10.0], [700.559082, 48.0], [768.551208, 999.0], [790.429321, 29.0], [790.616211, 28.0], [850.458618, 58.0], [850.553528, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 466.1105 Da; putative annotation: N/A; putative formula: C34H14N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_100LM_GW-9591-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run169:scan:2024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324599", "EXTRACTSCAN": "3060", "SCANS": "3060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0004900000-49d469d94bcb4168c3f5"}, "peaks": [[151.003601, 16.0], [178.998596, 13.0], [255.030304, 12.0], [271.024292, 18.0], [300.027496, 379.0], [301.035187, 157.0], [303.051086, 36.0], [463.088409, 999.0], [464.09079, 23.0], [465.10141, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100972 Myricetin-3-Galactoside|Myrc-3-Gal|Myricetin-3-Galactopyranoside (delta mass: 480.0893 Da; putative annotation: N/A; putative formula: C26H16N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324600", "EXTRACTSCAN": "3061", "SCANS": "3061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vi-0196700000-15265131f814e51dafb4"}, "peaks": [[69.554497, 10.0], [84.770798, 11.0], [107.013702, 12.0], [111.483101, 12.0], [137.0242, 31.0], [149.097305, 11.0], [151.004105, 92.0], [164.011398, 13.0], [175.516602, 10.0], [178.998596, 76.0], [214.027405, 62.0], [227.034103, 12.0], [242.022003, 54.0], [243.029602, 25.0], [246.018707, 12.0], [259.024414, 68.0], [270.017395, 116.0], [271.024902, 560.0], [287.019714, 279.0], [288.026703, 24.0], [316.0224, 776.0], [317.030487, 51.0], [479.083099, 999.0], [668.240723, 11.0], [771.610229, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 138.0327 Da; putative annotation: N/A; putative formula: C8H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324601", "EXTRACTSCAN": "3062", "SCANS": "3062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iti-6951000000-df7457cc3594c6a88fbe"}, "peaks": [[59.013, 619.0], [71.013, 763.0], [81.857597, 165.0], [89.023598, 999.0], [101.023499, 684.0], [111.462097, 200.0], [113.023598, 426.0], [115.002998, 225.0], [119.034103, 331.0], [128.034302, 809.0], [143.0345, 304.0], [161.045105, 827.0], [200.139603, 237.0], [207.322403, 170.0], [221.065704, 272.0], [222.027695, 262.0], [224.813004, 177.0], [229.154694, 197.0], [245.067398, 489.0], [271.083313, 325.0], [281.526398, 270.0], [316.150787, 349.0], [323.098694, 372.0], [433.135315, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chromone-3-carboxylic acid (delta mass: 60.0217 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std1_7_21:scan:1103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324602", "EXTRACTSCAN": "3063", "SCANS": "3063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-0940000000-67d59757d96624192612"}, "peaks": [[112.985703, 29.0], [117.026802, 11.0], [117.034798, 187.0], [145.0298, 172.0], [149.097504, 14.0], [154.974396, 29.0], [161.010895, 13.0], [161.024704, 738.0], [163.113403, 15.0], [173.024796, 112.0], [187.076797, 11.0], [187.113297, 23.0], [189.019699, 999.0], [191.035706, 21.0], [205.086395, 23.0], [205.123199, 51.0], [217.014603, 62.0], [221.119507, 17.0], [249.041, 770.0], [249.080399, 29.0], [249.113297, 88.0], [249.149307, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 542.1566 Da; putative annotation: N/A; putative formula: C25H27N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1083.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8280:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324603", "EXTRACTSCAN": "3064", "SCANS": "3064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0900070000-ac13e45ac7b6ec9c2612"}, "peaks": [[125.024399, 158.0], [169.014008, 999.0], [170.016998, 23.0], [195.065796, 12.0], [277.073212, 12.0], [309.062408, 38.0], [347.076385, 23.0], [379.104095, 23.0], [541.156677, 917.0], [542.160583, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(18:0_0:0) - [2-hydroxy-3-[hydroxy-[2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate (delta mass: 509.3492 Da; putative annotation: N/A; putative formula: C25H52NO7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1108.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:2318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324604", "EXTRACTSCAN": "3065", "SCANS": "3065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0251090000-57a8cabcb169c7a7661f"}, "peaks": [[78.958702, 51.0], [96.969498, 12.0], [152.996094, 232.0], [223.000198, 10.0], [241.0121, 177.0], [283.264587, 359.0], [283.299896, 18.0], [284.266907, 24.0], [300.944885, 17.0], [300.984711, 19.0], [315.0495, 93.0], [419.25531, 36.0], [599.320618, 999.0], [599.407227, 16.0], [600.324219, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 62.9871 Da; putative annotation: N/A; putative formula: H2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:2813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324605", "EXTRACTSCAN": "3066", "SCANS": "3066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9510000000-d4328562dd82a302e5ca"}, "peaks": [[34.9683, 171.0], [41.994801, 171.0], [58.032001, 171.0], [58.872299, 171.0], [59.011398, 999.0], [60.3894, 171.0], [61.984501, 599.0], [63.990002, 171.0], [64.633499, 171.0], [69.033401, 171.0], [71.011398, 400.0], [74.080399, 171.0], [77.005798, 171.0], [78.915604, 171.0], [85.023399, 171.0], [87.007202, 171.0], [89.019096, 599.0], [89.604897, 171.0], [101.019501, 200.0], [107.043701, 171.0], [113.0196, 200.0], [116.0336, 171.0], [118.658203, 171.0], [119.031998, 171.0], [126.030403, 171.0], [136.0121, 171.0], [140.112305, 171.0], [142.129105, 171.0], [159.905304, 171.0], [160.052795, 171.0], [162.012802, 171.0], [171.018097, 200.0], [172.013794, 171.0], [177.981506, 171.0], [198.0289, 200.0], [207.1035, 171.0], [213.971405, 171.0], [224.115005, 171.0], [225.111298, 171.0], [241.939896, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU096553 3-Phenoxybenzoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE60:scan:4523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324606", "EXTRACTSCAN": "3067", "SCANS": "3067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9520000000-5716ca7f2477a7cbd0fb"}, "peaks": [[59.013401, 20.0], [61.607498, 16.0], [62.798401, 16.0], [69.346802, 17.0], [73.2584, 15.0], [76.406601, 14.0], [77.503098, 16.0], [91.018799, 464.0], [93.0345, 999.0], [117.040604, 17.0], [135.008804, 355.0], [139.028503, 17.0], [141.071304, 21.0], [143.050201, 30.0], [149.097397, 26.0], [153.019394, 178.0], [169.065994, 216.0], [177.004196, 22.0], [204.945999, 20.0], [213.055695, 293.0], [228.995804, 17.0], [253.035507, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 633.6061 Da; putative annotation: N/A; putative formula: C41H79NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "812.662000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:30594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324607", "EXTRACTSCAN": "3068", "SCANS": "3068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9510001030-71a7f6fc15ec8ab8a093"}, "peaks": [[54.625702, 50.0], [59.014, 999.0], [71.014, 431.0], [75.139503, 40.0], [85.029701, 72.0], [85.8769, 43.0], [86.061203, 47.0], [89.024696, 504.0], [91.721001, 42.0], [101.024696, 274.0], [102.442902, 42.0], [113.024902, 135.0], [115.043503, 42.0], [115.978203, 44.0], [119.035301, 223.0], [127.001503, 42.0], [131.035706, 50.0], [141.017502, 179.0], [142.160797, 44.0], [146.734299, 45.0], [154.6483, 41.0], [167.805801, 49.0], [170.802704, 44.0], [179.056793, 133.0], [192.444504, 44.0], [193.281097, 54.0], [207.275497, 40.0], [220.344894, 47.0], [273.080292, 39.0], [281.286194, 77.0], [295.891113, 70.0], [296.886292, 137.0], [632.601318, 326.0], [650.610901, 138.0], [812.664978, 918.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 311.0441 Da; putative annotation: N/A; putative formula: C17H13NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_T:scan:830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324608", "EXTRACTSCAN": "3069", "SCANS": "3069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3960000000-4873193ab1de8799de23"}, "peaks": [[54.252701, 11.0], [59.0131, 22.0], [62.720798, 13.0], [63.2575, 13.0], [68.824501, 12.0], [71.013298, 28.0], [72.9925, 55.0], [73.276001, 13.0], [80.753197, 13.0], [80.897499, 12.0], [85.029099, 292.0], [93.244499, 13.0], [95.013802, 96.0], [113.024597, 999.0], [115.003899, 23.0], [124.007301, 21.0], [175.024994, 200.0], [198.059204, 228.0], [211.800598, 13.0], [242.0495, 245.0], [243.052597, 13.0], [256.065186, 607.0], [257.069, 24.0], [264.031586, 91.0], [278.046204, 13.0], [287.240692, 16.0], [380.041595, 105.0], [412.070312, 84.0], [440.065399, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 178.0272 Da; putative annotation: N/A; putative formula: C2H6N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:30:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324609", "EXTRACTSCAN": "3070", "SCANS": "3070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1930000000-6eb7f4d26b74dae0b23a"}, "peaks": [[53.358299, 24.0], [53.360802, 21.0], [61.870201, 13.0], [63.720402, 14.0], [70.0289, 75.0], [71.049103, 58.0], [77.724503, 15.0], [86.450203, 14.0], [87.055298, 59.0], [98.474899, 14.0], [99.044296, 23.0], [112.984497, 17.0], [115.050102, 16.0], [123.044403, 148.0], [130.032593, 122.0], [130.048996, 16.0], [130.1138, 14.0], [133.028595, 288.0], [135.891998, 14.0], [146.081497, 999.0], [147.059006, 78.0], [162.281006, 14.0], [200.711899, 15.0], [217.119293, 263.0], [277.123505, 349.0], [293.724091, 15.0], [304.797089, 14.0], [310.118195, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 299.1013 Da; putative annotation: N/A; putative formula: C14H21NO2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:4919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324610", "EXTRACTSCAN": "3071", "SCANS": "3071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900500000-8fbea5f49bf0cfcf47f5"}, "peaks": [[61.988701, 25.0], [71.014297, 14.0], [85.030098, 302.0], [89.025101, 29.0], [95.014503, 133.0], [101.025101, 17.0], [103.004501, 12.0], [113.025101, 995.0], [115.004501, 41.0], [131.035995, 36.0], [133.015305, 77.0], [157.015701, 22.0], [175.026199, 407.0], [191.109406, 156.0], [193.037003, 28.0], [235.099503, 11.0], [411.133301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 398.23 Da; putative annotation: N/A; putative formula: C21H34O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:3564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324611", "EXTRACTSCAN": "3072", "SCANS": "3072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9411010000-cbca79b3472cc072a65c"}, "peaks": [[50.5867, 84.0], [59.013901, 999.0], [60.848999, 101.0], [71.014, 670.0], [71.379097, 102.0], [73.029297, 251.0], [74.836998, 124.0], [78.959099, 124.0], [81.303299, 99.0], [85.029602, 242.0], [86.5765, 114.0], [89.024498, 438.0], [96.609901, 109.0], [101.024399, 289.0], [113.024399, 297.0], [119.035202, 190.0], [131.035202, 222.0], [149.0457, 196.0], [161.046097, 359.0], [224.825104, 129.0], [240.284897, 122.0], [295.741913, 134.0], [311.291504, 134.0], [399.23941, 455.0], [439.032013, 144.0], [531.281372, 258.0], [567.896912, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 173.0474 Da; putative annotation: N/A; putative formula: C10H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324612", "EXTRACTSCAN": "3073", "SCANS": "3073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-7950000000-5cefea4de57c0f912a7a"}, "peaks": [[55.017502, 16.0], [58.004501, 32.0], [59.012501, 816.0], [59.015701, 16.0], [71.008598, 12.0], [71.012398, 166.0], [72.991798, 50.0], [73.027901, 13.0], [83.012497, 48.0], [87.007599, 17.0], [89.023003, 219.0], [101.016296, 11.0], [101.023003, 197.0], [105.017799, 16.0], [116.049301, 826.0], [119.033699, 17.0], [128.049194, 20.0], [130.065201, 16.0], [144.044098, 26.0], [146.049194, 10.0], [146.059998, 39.0], [156.044403, 11.0], [158.060196, 29.0], [159.031494, 63.0], [160.025696, 15.0], [160.039307, 434.0], [172.039795, 35.0], [174.054794, 30.0], [181.884995, 11.0], [202.050201, 999.0], [262.072205, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 162.0542 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:13133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324613", "EXTRACTSCAN": "3074", "SCANS": "3074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9607010000-8ed651548025cf1fb3df"}, "peaks": [[44.620098, 23.0], [59.013901, 425.0], [60.535801, 25.0], [71.014, 266.0], [79.439796, 21.0], [85.029297, 24.0], [89.024498, 457.0], [89.032997, 39.0], [95.014099, 29.0], [101.0243, 159.0], [113.024696, 209.0], [119.035599, 166.0], [143.035004, 54.0], [161.046097, 86.0], [179.056, 286.0], [221.064896, 37.0], [341.109009, 999.0], [341.179688, 49.0], [503.159607, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 369.8855 Da; putative annotation: N/A; putative formula: C12H6N2S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.942000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324614", "EXTRACTSCAN": "3075", "SCANS": "3075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9500000000-365984764e32353f0f33"}, "peaks": [[57.2062, 17.0], [57.800301, 18.0], [59.013802, 552.0], [59.4025, 18.0], [62.211102, 19.0], [64.252296, 18.0], [71.014, 525.0], [71.016197, 29.0], [73.029602, 36.0], [76.877899, 17.0], [83.014099, 31.0], [85.0298, 26.0], [86.429199, 19.0], [87.008904, 204.0], [89.022202, 20.0], [89.024597, 999.0], [89.027702, 37.0], [101.024597, 461.0], [112.985802, 80.0], [113.024597, 237.0], [119.035202, 155.0], [125.024803, 27.0], [127.196602, 18.0], [127.681999, 22.0], [131.035202, 55.0], [143.035202, 65.0], [149.046204, 29.0], [161.045898, 81.0], [179.056503, 447.0], [221.067093, 190.0], [221.207703, 37.0], [251.387299, 21.0], [341.108704, 22.0], [482.683197, 21.0], [503.162415, 216.0], [547.925781, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 566.1852 Da; putative annotation: N/A; putative formula: C26H35N2O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "893.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:8319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324615", "EXTRACTSCAN": "3076", "SCANS": "3076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-1935300000-250e6cbc474d102d7aaf"}, "peaks": [[53.403099, 12.0], [54.168999, 12.0], [54.3265, 14.0], [57.033699, 13.0], [59.012901, 37.0], [71.0131, 48.0], [81.867302, 18.0], [83.049698, 165.0], [89.024101, 36.0], [91.473503, 15.0], [98.931801, 18.0], [101.0606, 35.0], [101.378601, 13.0], [109.029297, 31.0], [115.076302, 93.0], [121.029297, 201.0], [123.008698, 87.0], [125.0243, 124.0], [131.0345, 18.0], [137.407104, 16.0], [141.019302, 17.0], [144.246094, 17.0], [147.044998, 75.0], [151.003494, 126.0], [168.006607, 41.0], [169.0065, 21.0], [169.007599, 13.0], [169.014099, 932.0], [170.017899, 47.0], [175.042099, 14.0], [179.071106, 68.0], [205.086899, 559.0], [206.090195, 77.0], [211.024704, 55.0], [217.086807, 24.0], [251.477203, 16.0], [253.035004, 17.0], [270.885498, 17.0], [327.12381, 999.0], [328.127411, 227.0], [415.124512, 447.0], [416.126801, 98.0], [423.967194, 18.0], [456.674194, 21.0], [477.17691, 216.0], [478.178711, 41.0], [492.879211, 19.0], [497.119202, 18.0], [570.803528, 17.0], [660.041016, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 588.2215 Da; putative annotation: N/A; putative formula: C31H40O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "915.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:10696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324616", "EXTRACTSCAN": "3077", "SCANS": "3077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8459100000-931f14eee907b6ae81b0"}, "peaks": [[55.257301, 49.0], [61.1912, 54.0], [65.504204, 52.0], [74.068802, 50.0], [80.269402, 51.0], [81.004501, 61.0], [83.049896, 112.0], [87.264503, 56.0], [91.913902, 313.0], [92.128601, 53.0], [93.434097, 58.0], [94.989502, 50.0], [96.224998, 64.0], [103.957497, 57.0], [121.029503, 139.0], [143.139206, 53.0], [153.462494, 53.0], [157.645798, 53.0], [179.071503, 79.0], [187.040497, 64.0], [205.087006, 468.0], [206.090897, 76.0], [227.6064, 56.0], [285.940094, 62.0], [327.123505, 999.0], [328.127808, 112.0], [404.864105, 65.0], [409.252686, 62.0], [550.600525, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_B:scan:1739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324617", "EXTRACTSCAN": "3078", "SCANS": "3078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-8900000000-d6561370e370e9015aff"}, "peaks": [[54.803902, 65.0], [59.012299, 859.0], [61.986801, 118.0], [64.147499, 61.0], [65.168404, 56.0], [71.012299, 830.0], [71.335701, 418.0], [72.991699, 63.0], [73.027901, 340.0], [83.012497, 105.0], [85.028099, 73.0], [89.022903, 999.0], [97.028, 90.0], [101.022903, 919.0], [113.023201, 523.0], [114.0261, 84.0], [116.927101, 973.0], [119.015602, 397.0], [119.033501, 592.0], [132.047607, 113.0], [137.204193, 70.0], [140.610397, 76.0], [143.0336, 117.0], [161.0448, 167.0], [176.120605, 65.0], [179.055298, 174.0], [184.457596, 66.0], [221.066605, 474.0], [341.110291, 173.0], [342.113892, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 44.0625 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324618", "EXTRACTSCAN": "3079", "SCANS": "3079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-025l-4902000000-378a11909575bcefcb3c"}, "peaks": [[59.013199, 497.0], [71.013298, 390.0], [71.015198, 20.0], [73.0289, 22.0], [78.958603, 27.0], [83.013397, 22.0], [85.029099, 54.0], [87.0084, 111.0], [88.987396, 15.0], [89.024002, 909.0], [91.913399, 17.0], [95.013496, 23.0], [96.9692, 24.0], [97.029198, 12.0], [99.0084, 12.0], [101.0242, 524.0], [113.0243, 308.0], [113.028397, 13.0], [117.019203, 10.0], [119.034798, 246.0], [125.0242, 53.0], [131.034805, 63.0], [131.046005, 30.0], [131.082397, 616.0], [132.085999, 37.0], [141.019608, 12.0], [143.034805, 183.0], [149.045303, 42.0], [154.011993, 12.0], [156.077896, 39.0], [161.045395, 354.0], [173.104095, 774.0], [174.107605, 54.0], [179.055893, 660.0], [281.088013, 13.0], [323.098389, 12.0], [341.108612, 999.0], [361.939087, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Glycolylneuraminic acid (delta mass: 125.0116 Da; putative annotation: N/A; putative formula: C5H3NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324619", "EXTRACTSCAN": "3080", "SCANS": "3080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-2901000000-69b06dee932477864159"}, "peaks": [[59.012299, 20.0], [79.955704, 22.0], [87.007202, 505.0], [101.022598, 13.0], [114.054298, 67.0], [116.0336, 999.0], [117.037399, 12.0], [119.032997, 19.0], [124.0056, 672.0], [142.0495, 16.0], [158.0439, 23.0], [166.016006, 43.0], [186.039093, 246.0], [218.065796, 12.0], [236.076096, 127.0], [286.058197, 18.0], [306.081299, 17.0], [324.091614, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 786.6003 Da; putative annotation: N/A; putative formula: C53H78N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.651000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_15:scan:24152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324620", "EXTRACTSCAN": "3081", "SCANS": "3081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0100000009-401cb4a52ba395d24cab"}, "peaks": [[124.024002, 604.0], [136.664902, 77.0], [151.039993, 635.0], [432.684998, 77.0], [777.542908, 666.0], [873.173706, 194.0], [908.653992, 999.0], [909.612183, 658.0], [909.626587, 302.0], [909.631409, 441.0], [909.631409, 573.0], [909.645691, 248.0], [909.645691, 945.0], [910.609314, 410.0], [910.633301, 240.0], [910.638123, 294.0], [910.647705, 805.0], [910.657288, 201.0], [910.657288, 310.0], [910.67157, 511.0], [911.650085, 333.0], [911.659729, 457.0], [911.83728, 217.0], [912.840393, 209.0], [921.314514, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 596.2531 Da; putative annotation: N/A; putative formula: C36H40N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324621", "EXTRACTSCAN": "3082", "SCANS": "3082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910300000-aa0ef1b0d11812585935"}, "peaks": [[93.0336, 106.0], [99.007797, 12.0], [99.044296, 11.0], [111.044098, 87.0], [137.0233, 59.0], [143.033798, 23.0], [155.033707, 74.0], [173.044205, 999.0], [173.059799, 15.0], [173.534805, 44.0], [174.047394, 19.0], [297.117798, 150.0], [471.170105, 421.0], [472.172607, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324622", "EXTRACTSCAN": "3083", "SCANS": "3083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-4910020000-dbbae092ecb422072439"}, "peaks": [[70.736, 57.0], [71.013199, 272.0], [71.806297, 47.0], [72.627899, 54.0], [74.033897, 60.0], [78.273003, 52.0], [85.028702, 52.0], [87.007797, 156.0], [89.023598, 421.0], [101.023697, 286.0], [113.023598, 174.0], [119.034203, 155.0], [138.448196, 47.0], [143.033798, 84.0], [156.367401, 45.0], [161.044495, 195.0], [165.039505, 66.0], [173.544006, 999.0], [179.055206, 435.0], [221.065506, 267.0], [235.141403, 56.0], [256.015106, 55.0], [333.705994, 58.0], [341.112793, 52.0], [365.499908, 54.0], [368.121704, 47.0], [381.868195, 62.0], [503.160187, 651.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 154.0991 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_E2:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324623", "EXTRACTSCAN": "3084", "SCANS": "3084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adl-2933000000-287499be5c2fb9315555"}, "peaks": [[52.609402, 10.0], [58.029499, 128.0], [66.034599, 12.0], [74.024597, 221.0], [82.0299, 19.0], [86.024597, 107.0], [87.056297, 46.0], [90.002296, 13.0], [97.040497, 24.0], [99.056198, 166.0], [101.0718, 22.0], [102.055901, 23.0], [109.040604, 17.0], [112.040497, 16.0], [123.055801, 13.0], [125.035202, 21.0], [127.051697, 20.0], [128.025604, 20.0], [128.035202, 580.0], [135.056, 76.0], [141.067001, 43.0], [143.046097, 763.0], [143.089798, 53.0], [145.061905, 23.0], [146.045502, 92.0], [153.066696, 58.0], [155.083099, 12.0], [160.007095, 211.0], [160.019608, 16.0], [166.098495, 22.0], [167.046005, 63.0], [167.082596, 61.0], [171.042603, 12.0], [177.033798, 85.0], [179.046097, 194.0], [181.061707, 37.0], [197.056305, 15.0], [210.087997, 127.0], [213.031296, 12.0], [238.729797, 11.0], [254.078201, 268.0], [272.088501, 452.0], [288.065887, 130.0], [306.076202, 999.0], [460.1763, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 192.1152 Da; putative annotation: N/A; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:1529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324624", "EXTRACTSCAN": "3085", "SCANS": "3085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9600000000-17efcc354cdd2ba93397"}, "peaks": [[57.034, 148.0], [59.013302, 138.0], [71.012398, 215.0], [71.013, 367.0], [71.013496, 471.0], [71.014099, 360.0], [71.014702, 205.0], [72.992104, 177.0], [72.992699, 255.0], [72.993301, 224.0], [72.993896, 135.0], [75.007599, 135.0], [75.008202, 200.0], [75.008904, 183.0], [79.956596, 128.0], [79.957298, 158.0], [85.027702, 257.0], [85.028503, 477.0], [85.029198, 676.0], [85.029999, 585.0], [85.030701, 355.0], [85.031502, 141.0], [87.0084, 128.0], [87.009201, 125.0], [95.012802, 131.0], [95.013702, 166.0], [95.014603, 124.0], [96.958702, 150.0], [96.959602, 228.0], [96.960503, 214.0], [96.961403, 133.0], [99.008102, 192.0], [99.009102, 201.0], [99.010002, 132.0], [113.021896, 353.0], [113.023003, 680.0], [113.024101, 999.0], [113.025299, 907.0], [113.026398, 559.0], [113.027496, 236.0], [147.116898, 176.0], [147.118607, 194.0], [147.1203, 129.0], [181.049393, 165.0], [181.051697, 161.0], [191.102707, 179.0], [191.105194, 318.0], [191.107697, 427.0], [191.110199, 341.0], [191.112701, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 188.1452 Da; putative annotation: N/A; putative formula: C8H20N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:1688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324625", "EXTRACTSCAN": "3086", "SCANS": "3086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8900000000-f0c857b3389b365870a0"}, "peaks": [[57.033501, 63.0], [57.033901, 91.0], [57.034401, 80.0], [59.013302, 70.0], [71.012299, 140.0], [71.012802, 254.0], [71.013397, 356.0], [71.014, 305.0], [71.014503, 183.0], [71.015099, 71.0], [72.991402, 69.0], [72.991898, 139.0], [72.9925, 213.0], [72.993103, 209.0], [72.993698, 133.0], [72.994301, 63.0], [75.008102, 57.0], [75.008698, 61.0], [85.027603, 185.0], [85.028397, 370.0], [85.029099, 564.0], [85.0298, 547.0], [85.030602, 348.0], [85.031303, 162.0], [95.011902, 58.0], [95.012802, 106.0], [95.013603, 149.0], [95.014503, 126.0], [95.015404, 76.0], [113.020401, 83.0], [113.0215, 296.0], [113.022697, 625.0], [113.023804, 978.0], [113.024902, 999.0], [113.0261, 652.0], [113.027199, 322.0], [113.028397, 93.0], [133.013504, 60.0], [133.014893, 59.0], [134.097, 69.0], [134.098495, 68.0], [175.021896, 71.0], [175.024002, 110.0], [175.026199, 110.0], [175.028397, 70.0], [187.128906, 96.0], [187.131302, 172.0], [187.133698, 235.0], [187.1362, 192.0], [187.138596, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 308.1007 Da; putative annotation: N/A; putative formula: C14H16N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_GE12_01_3051:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324626", "EXTRACTSCAN": "3087", "SCANS": "3087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0409000000-fa07d199f55573810936"}, "peaks": [[77.290398, 21.0], [119.046997, 49.0], [143.047699, 63.0], [145.029099, 270.0], [157.080704, 11.0], [161.061707, 39.0], [163.037994, 62.0], [187.039993, 22.0], [211.074295, 17.0], [263.099701, 14.0], [305.35791, 11.0], [306.559204, 14.0], [307.096313, 999.0], [307.850006, 10.0], [307.931885, 12.0], [308.103912, 34.0], [310.039886, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180395-03!(2E,6E,12E)-18-(2,6-dioxopiperidin-4-yl)-9,11-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,12-trienoic acid (delta mass: 507.2751 Da; putative annotation: N/A; putative formula: C27H42NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1013.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E7_BE7_01_3273:scan:268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324627", "EXTRACTSCAN": "3088", "SCANS": "3088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbc-0390030000-4d0d4110304b1fb2b30c"}, "peaks": [[85.026802, 86.0], [93.070396, 24.0], [95.051804, 38.0], [97.067497, 27.0], [100.581299, 17.0], [116.019699, 29.0], [121.0308, 14.0], [121.066803, 36.0], [124.043503, 31.0], [130.675995, 20.0], [131.989304, 16.0], [133.103104, 55.0], [137.059799, 33.0], [137.102997, 14.0], [145.022202, 13.0], [149.057999, 22.0], [151.076004, 21.0], [151.105499, 19.0], [153.055099, 14.0], [154.087708, 94.0], [163.040894, 14.0], [169.260895, 13.0], [173.097504, 26.0], [180.065308, 87.0], [191.106705, 64.0], [197.0811, 331.0], [198.076599, 22.0], [206.156693, 16.0], [210.110794, 62.0], [222.116898, 27.0], [231.139893, 54.0], [237.114502, 74.0], [248.164505, 14.0], [250.144501, 763.0], [251.143295, 36.0], [255.122604, 374.0], [256.12439, 16.0], [272.151611, 21.0], [278.137299, 18.0], [279.148712, 16.0], [290.175293, 999.0], [291.177185, 97.0], [295.155609, 48.0], [300.417999, 13.0], [318.15271, 20.0], [462.290894, 13.0], [462.367798, 15.0], [488.264313, 160.0], [506.278015, 973.0], [507.277893, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl 6-O-(8-methylnonanoyl)-.beta.-D-glucopyranoside (delta mass: 542.2776 Da; putative annotation: N/A; putative formula: C25H42N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1037.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_GG5_01_3139:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324628", "EXTRACTSCAN": "3089", "SCANS": "3089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0907210000-6f76ad3f474fbbe988d0"}, "peaks": [[85.033302, 13.0], [87.007797, 85.0], [89.023598, 16.0], [101.024902, 71.0], [113.023399, 24.0], [119.034401, 17.0], [125.023102, 17.0], [143.033798, 44.0], [171.138, 999.0], [172.1427, 36.0], [179.054504, 31.0], [180.055695, 12.0], [185.155197, 39.0], [323.098602, 972.0], [324.102112, 28.0], [341.105194, 42.0], [495.245911, 314.0], [496.248199, 38.0], [541.254517, 187.0], [542.249878, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 120.0427 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324629", "EXTRACTSCAN": "3090", "SCANS": "3090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9630100000-2539528f0973a86655d5"}, "peaks": [[55.679798, 35.0], [57.033401, 33.0], [57.8638, 33.0], [58.7752, 32.0], [59.0126, 598.0], [67.002403, 38.0], [67.870697, 33.0], [71.012604, 432.0], [73.028397, 92.0], [74.669197, 36.0], [83.893204, 36.0], [85.028397, 75.0], [87.007599, 101.0], [89.023201, 999.0], [91.640602, 38.0], [97.028397, 57.0], [99.0075, 36.0], [101.023201, 592.0], [113.0233, 268.0], [114.449997, 31.0], [119.033798, 349.0], [124.208, 37.0], [125.023697, 120.0], [139.487, 34.0], [143.034103, 67.0], [143.569305, 36.0], [155.5336, 37.0], [161.0448, 141.0], [179.055298, 173.0], [190.947906, 37.0], [208.893494, 30.0], [212.509903, 39.0], [215.3974, 252.0], [215.410507, 616.0], [220.025497, 31.0], [240.102203, 37.0], [253.093094, 42.0], [263.077606, 46.0], [301.688507, 54.0], [361.647186, 38.0], [400.550293, 34.0], [415.145508, 456.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 309.0966 Da; putative annotation: N/A; putative formula: C14H19N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324630", "EXTRACTSCAN": "3091", "SCANS": "3091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0109000000-047561764890abb3dfa8"}, "peaks": [[96.959801, 44.0], [138.970703, 11.0], [198.991898, 113.0], [282.028687, 36.0], [300.039612, 999.0], [609.153198, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100984 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:27_st2a_1h:scan:3866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324631", "EXTRACTSCAN": "3092", "SCANS": "3092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-1940000000-f52fabae910f51befa47"}, "peaks": [[51.151299, 10.0], [51.8834, 11.0], [60.633801, 10.0], [61.216202, 12.0], [63.616299, 11.0], [65.002197, 21.0], [67.013397, 10.0], [71.049301, 12.0], [80.461098, 10.0], [82.524399, 11.0], [84.199097, 10.0], [84.969498, 11.0], [86.615196, 12.0], [89.038498, 13.0], [93.033302, 291.0], [94.775703, 12.0], [96.244202, 12.0], [101.9608, 12.0], [105.082497, 11.0], [106.496902, 11.0], [110.5271, 11.0], [121.028503, 636.0], [131.6371, 11.0], [135.044006, 77.0], [143.607193, 10.0], [147.044296, 32.0], [148.0159, 13.0], [149.023193, 999.0], [152.0103, 90.0], [163.0392, 107.0], [164.046799, 705.0], [165.018097, 87.0], [166.5215, 12.0], [169.049194, 50.0], [179.070496, 140.0], [193.013107, 353.0], [208.037201, 717.0], [219.453796, 21.0], [221.982895, 11.0], [223.060303, 855.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309202 Coumaroyl + C6H9O8 (isomer of 843, 845, 846) (delta mass: 370.0654 Da; putative annotation: N/A; putative formula: C17H15N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:3718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324632", "EXTRACTSCAN": "3093", "SCANS": "3093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7793000000-69f3a2b8f7e4fb663ed5"}, "peaks": [[57.033501, 38.0], [59.012798, 26.0], [75.007896, 11.0], [85.028503, 706.0], [87.007896, 10.0], [129.018402, 96.0], [147.029099, 116.0], [163.0392, 21.0], [173.008499, 21.0], [191.019104, 532.0], [209.029602, 999.0], [303.509888, 13.0], [337.055389, 13.0], [355.066711, 293.0], [371.061096, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 136.037 Da; putative annotation: N/A; putative formula: C4H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324633", "EXTRACTSCAN": "3094", "SCANS": "3094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-1900000000-82f7bd1cad5ae693374d"}, "peaks": [[50.093899, 17.0], [51.868801, 19.0], [56.9006, 21.0], [57.119598, 20.0], [58.484901, 23.0], [60.780102, 20.0], [61.376301, 17.0], [63.1791, 25.0], [70.585403, 22.0], [72.144096, 20.0], [75.007599, 136.0], [84.528603, 22.0], [87.007797, 38.0], [88.182404, 19.0], [88.557098, 21.0], [91.314003, 21.0], [97.3694, 21.0], [99.007896, 46.0], [105.018303, 40.0], [111.055603, 57.0], [114.419701, 23.0], [129.018494, 116.0], [129.066193, 32.0], [132.029495, 35.0], [134.219803, 21.0], [135.0289, 122.0], [141.024597, 25.0], [145.069199, 21.0], [147.029404, 38.0], [155.045807, 33.0], [159.029404, 27.0], [165.039597, 914.0], [173.056, 439.0], [177.039902, 51.0], [195.0504, 999.0], [217.448395, 49.0], [230.520798, 21.0], [257.989899, 23.0], [259.408203, 21.0], [295.979401, 23.0], [303.509186, 44.0], [312.955688, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:102040 (delta mass: 57.9177 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:3035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324634", "EXTRACTSCAN": "3095", "SCANS": "3095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0904000000-14a19c7fb13034f1aae9"}, "peaks": [[79.955704, 18.0], [83.012398, 26.0], [98.0233, 16.0], [104.607903, 10.0], [107.048599, 388.0], [140.033707, 125.0], [151.038696, 999.0], [154.064697, 74.0], [167.317993, 12.0], [180.065506, 99.0], [192.989197, 14.0], [196.945496, 82.0], [214.957794, 12.0], [219.028107, 17.0], [236.9785, 11.0], [240.935593, 64.0], [240.989197, 10.0], [242.987198, 11.0], [254.000198, 11.0], [272.003113, 10.0], [313.012207, 15.0], [325.069611, 131.0], [335.140015, 672.0], [385.314514, 11.0], [393.099701, 98.0], [393.19281, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 196.0732 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060131:scan:888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324635", "EXTRACTSCAN": "3096", "SCANS": "3096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01td-0900000000-38fdd6039219ebad7512"}, "peaks": [[95.013802, 55.0], [96.090103, 10.0], [103.003799, 27.0], [113.024399, 901.0], [131.034607, 15.0], [131.416794, 10.0], [131.477097, 24.0], [131.485001, 35.0], [131.491699, 13.0], [131.499603, 45.0], [131.505707, 11.0], [131.509094, 11.0], [131.516403, 17.0], [131.520996, 18.0], [131.530304, 15.0], [131.548904, 12.0], [131.592697, 12.0], [157.014206, 17.0], [175.024597, 999.0], [181.050293, 16.0], [193.035095, 624.0], [195.065994, 876.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 444.142 Da; putative annotation: N/A; putative formula: C21H12N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_13:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324636", "EXTRACTSCAN": "3097", "SCANS": "3097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9500000000-7fe70d0ea9f1cdc548d9"}, "peaks": [[54.379799, 149.0], [59.012402, 743.0], [67.382401, 152.0], [71.012398, 776.0], [71.095001, 146.0], [79.027901, 156.0], [86.694298, 185.0], [89.023102, 999.0], [95.012802, 219.0], [96.063599, 181.0], [98.690598, 206.0], [101.023003, 436.0], [107.884903, 212.0], [109.6297, 156.0], [113.023003, 394.0], [119.033798, 458.0], [161.045502, 214.0], [179.055893, 297.0], [191.875595, 179.0], [235.283096, 183.0], [293.556702, 182.0], [406.232086, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7'-Dihydroxy-2,2'-dioxo-2H,2'H-[8,8'-bichromen]-7-yl hexopyranoside (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_24:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324637", "EXTRACTSCAN": "3098", "SCANS": "3098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-1019800000-17b4e5d0d2b00eb0cf47"}, "peaks": [[57.997799, 59.0], [64.600502, 60.0], [72.201797, 53.0], [106.640198, 56.0], [121.423599, 54.0], [219.615601, 60.0], [291.029694, 83.0], [292.037994, 110.0], [319.024689, 408.0], [336.026886, 285.0], [337.035797, 277.0], [359.016205, 191.0], [445.960693, 75.0], [499.088287, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Atalaphylline (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:4157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324638", "EXTRACTSCAN": "3099", "SCANS": "3099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0019000000-6de98dda5b36ca0e8aed"}, "peaks": [[95.7556, 10.0], [177.959198, 10.0], [236.119507, 11.0], [266.045898, 23.0], [280.061401, 110.0], [291.172211, 10.0], [292.060913, 73.0], [320.091095, 15.0], [322.109314, 53.0], [332.152405, 11.0], [334.107208, 15.0], [335.116791, 16.0], [378.171112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 182.0976 Da; putative annotation: N/A; putative formula: C9H15N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-B-CC:scan:5094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324639", "EXTRACTSCAN": "3100", "SCANS": "3100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-9581000000-7f22a66eeef075b50e65"}, "peaks": [[57.032902, 58.0], [59.012402, 61.0], [64.5476, 15.0], [71.012299, 84.0], [72.015701, 12.0], [72.800003, 12.0], [72.9916, 24.0], [84.020203, 21.0], [85.022598, 13.0], [85.028, 999.0], [86.031303, 207.0], [87.031998, 136.0], [89.022903, 49.0], [92.108597, 35.0], [94.0252, 16.0], [96.958603, 210.0], [101.022797, 21.0], [103.002502, 24.0], [111.007301, 44.0], [129.018097, 81.0], [130.0215, 25.0], [131.022903, 27.0], [132.505997, 15.0], [133.013107, 44.0], [134.017197, 25.0], [135.017105, 27.0], [135.0439, 14.0], [147.0289, 64.0], [149.0336, 20.0], [149.096298, 29.0], [173.009506, 15.0], [175.012802, 18.0], [179.033707, 22.0], [191.018997, 244.0], [191.035294, 20.0], [192.022293, 138.0], [193.023605, 322.0], [193.051407, 19.0], [209.029694, 541.0], [210.033203, 356.0], [211.034195, 923.0], [279.120392, 14.0], [373.117798, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00307 PI 38:3 (delta mass: 888.5713 Da; putative annotation: N/A; putative formula: C49H80N2O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1776.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_2:scan:5322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324640", "EXTRACTSCAN": "3101", "SCANS": "3101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000000090-0231764f30bb2716afda"}, "peaks": [[241.0121, 44.0], [283.264496, 43.0], [305.248901, 60.0], [419.257202, 52.0], [581.31012, 60.0], [599.321228, 12.0], [603.294312, 11.0], [887.565002, 999.0], [888.566223, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 469.9794 Da; putative annotation: N/A; putative formula: C18H14O9S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324641", "EXTRACTSCAN": "3102", "SCANS": "3102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090200000-e42625db4e226ba81a49"}, "peaks": [[79.955704, 56.0], [80.9636, 83.0], [132.043793, 12.0], [204.028305, 15.0], [212.000397, 999.0], [213.003998, 19.0], [446.990814, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00564 PE 36:4 (delta mass: 81.9989 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "820.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:12723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324642", "EXTRACTSCAN": "3103", "SCANS": "3103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1189000100-fd34151be40aa3a779d4"}, "peaks": [[59.012402, 55.0], [61.986801, 24.0], [78.957397, 78.0], [121.999397, 11.0], [140.009903, 94.0], [152.994202, 16.0], [196.036194, 60.0], [205.194702, 25.0], [255.231201, 722.0], [256.235107, 37.0], [259.241302, 81.0], [279.230591, 24.0], [280.234497, 21.0], [281.245392, 56.0], [282.249298, 31.0], [283.263214, 63.0], [303.230713, 999.0], [304.234314, 34.0], [327.230804, 13.0], [328.233307, 11.0], [329.246094, 11.0], [434.265808, 10.0], [452.275299, 62.0], [738.503174, 215.0], [739.504883, 14.0], [820.518616, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 374.2016 Da; putative annotation: N/A; putative formula: C22H31O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G8_GG8_01_8244:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324643", "EXTRACTSCAN": "3104", "SCANS": "3104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0309000000-d7c5739c355475039b20"}, "peaks": [[89.022598, 11.0], [101.023499, 38.0], [113.025398, 34.0], [119.034599, 45.0], [149.042999, 17.0], [161.0439, 12.0], [179.054703, 46.0], [193.123306, 174.0], [211.133102, 52.0], [373.186707, 999.0], [374.192108, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 38.5911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000796:scan:3163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324644", "EXTRACTSCAN": "3105", "SCANS": "3105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0219000000-b04f79b93cfeb2fe0767"}, "peaks": [[59.0131, 60.0], [71.011299, 12.0], [71.013298, 16.0], [89.021004, 20.0], [89.024101, 60.0], [101.024002, 23.0], [113.024002, 21.0], [119.034798, 35.0], [123.045097, 63.0], [143.034897, 21.0], [161.045898, 34.0], [179.055893, 171.0], [180.058594, 11.0], [199.018097, 29.0], [217.029999, 177.0], [218.032501, 15.0], [255.2332, 39.0], [283.265106, 15.0], [297.153992, 18.0], [297.244202, 11.0], [297.280304, 11.0], [303.234192, 13.0], [341.108398, 999.0], [342.111511, 156.0], [343.113098, 96.0], [379.081512, 427.0], [379.252991, 36.0], [379.325104, 11.0], [379.358398, 14.0], [380.085205, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 225.1734 Da; putative annotation: N/A; putative formula: C13H23NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_62_12:scan:4208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324645", "EXTRACTSCAN": "3106", "SCANS": "3106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-6910000000-df74141bb533e6cc060b"}, "peaks": [[52.331902, 17.0], [59.0112, 25.0], [59.0126, 565.0], [59.599701, 15.0], [61.618, 15.0], [62.1203, 16.0], [64.515099, 20.0], [67.223503, 164.0], [71.012703, 425.0], [71.5951, 16.0], [81.8377, 17.0], [85.2761, 15.0], [87.007698, 76.0], [89.023399, 972.0], [89.026199, 34.0], [95.933502, 425.0], [96.941299, 181.0], [97.028397, 23.0], [98.023804, 82.0], [100.039497, 614.0], [101.023399, 339.0], [112.039299, 17.0], [113.023598, 264.0], [114.054802, 16.0], [115.0392, 26.0], [119.034103, 240.0], [124.039597, 63.0], [125.023598, 22.0], [128.0345, 999.0], [131.034302, 124.0], [140.034698, 23.0], [142.050293, 288.0], [143.034302, 86.0], [149.045197, 25.0], [161.044907, 137.0], [170.045395, 152.0], [179.048401, 26.0], [179.055695, 511.0], [181.957901, 16.0], [188.055893, 141.0], [199.260498, 19.0], [211.672699, 16.0], [221.066193, 166.0], [265.047699, 16.0], [280.264008, 404.0], [306.029602, 17.0], [384.791687, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose-1-phosphate (delta mass: 82.0046 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:5926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324646", "EXTRACTSCAN": "3107", "SCANS": "3107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9420000000-8d794a267673244ea702"}, "peaks": [[41.004002, 99.0], [43.013302, 85.0], [44.997101, 99.0], [59.012901, 999.0], [60.681702, 85.0], [61.984798, 85.0], [63.795898, 85.0], [69.031197, 85.0], [71.011597, 495.0], [73.029503, 679.0], [78.956802, 839.0], [81.033203, 99.0], [83.013702, 99.0], [84.020599, 85.0], [85.0271, 198.0], [85.997902, 85.0], [87.008301, 99.0], [89.021599, 643.0], [95.011803, 99.0], [96.678001, 85.0], [96.969803, 495.0], [97.576897, 85.0], [98.000702, 85.0], [99.004997, 99.0], [101.0233, 601.0], [111.006401, 99.0], [113.0233, 396.0], [115.043297, 99.0], [119.026604, 99.0], [138.973801, 297.0], [141.014008, 85.0], [143.035599, 99.0], [149.045807, 99.0], [161.048203, 198.0], [178.465103, 85.0], [178.908493, 85.0], [179.0457, 99.0], [186.025208, 85.0], [190.956894, 85.0], [192.993607, 85.0], [199.006195, 85.0], [202.961105, 85.0], [220.977097, 99.0], [230.975601, 85.0], [241.022995, 198.0], [259.015289, 396.0], [261.886688, 85.0], [278.987, 85.0], [280.418396, 85.0], [281.247406, 495.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 560.1539 Da; putative annotation: N/A; putative formula: C28H32O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324647", "EXTRACTSCAN": "3108", "SCANS": "3108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8911000000-855aa22618a42488d6ef"}, "peaks": [[51.127602, 111.0], [59.012501, 719.0], [71.012604, 825.0], [83.465202, 131.0], [85.028198, 140.0], [86.631599, 131.0], [89.023201, 625.0], [93.499702, 132.0], [101.023102, 569.0], [112.984299, 304.0], [113.023102, 999.0], [119.033798, 271.0], [125.0233, 286.0], [149.238007, 147.0], [161.044601, 348.0], [179.056107, 209.0], [200.681793, 134.0], [221.067093, 341.0], [323.099396, 271.0], [369.100708, 217.0], [663.548584, 175.0], [770.449219, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 181.1177 Da; putative annotation: N/A; putative formula: C5H11N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-NEB24a:scan:6634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324648", "EXTRACTSCAN": "3109", "SCANS": "3109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rl-7590000000-7e1ea12edc82e34bfa2c"}, "peaks": [[55.0172, 12.0], [57.032902, 47.0], [59.012299, 50.0], [60.015499, 10.0], [68.996597, 11.0], [71.012199, 54.0], [72.991501, 23.0], [75.006897, 14.0], [84.019897, 24.0], [85.023903, 17.0], [85.027802, 812.0], [86.031097, 284.0], [87.006897, 20.0], [89.022697, 32.0], [96.958298, 44.0], [101.022697, 17.0], [103.001999, 30.0], [129.017807, 91.0], [130.021194, 36.0], [133.012894, 75.0], [134.016098, 20.0], [136.0466, 10.0], [147.028503, 40.0], [148.032104, 23.0], [173.007904, 14.0], [174.0103, 13.0], [179.034302, 12.0], [180.037003, 12.0], [191.0186, 392.0], [192.022003, 290.0], [209.029404, 999.0], [210.0121, 21.0], [210.032806, 667.0], [291.12851, 16.0], [292.130493, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 623.5127 Da; putative annotation: N/A; putative formula: C37H69NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "712.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:8474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324649", "EXTRACTSCAN": "3110", "SCANS": "3110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9300020100-44a3c1cd43600d59641b"}, "peaks": [[56.835701, 21.0], [58.004601, 29.0], [59.009602, 41.0], [59.0126, 999.0], [59.0149, 17.0], [69.480003, 115.0], [69.4841, 47.0], [71.012497, 481.0], [72.991699, 43.0], [78.957703, 29.0], [85.028198, 103.0], [89.023102, 379.0], [95.012398, 40.0], [96.778503, 51.0], [101.023003, 299.0], [113.022903, 174.0], [119.033501, 248.0], [143.033997, 49.0], [161.044693, 28.0], [179.054703, 85.0], [192.453506, 24.0], [194.760498, 23.0], [211.2061, 89.0], [246.257904, 22.0], [255.163498, 23.0], [257.212311, 50.0], [282.243713, 34.0], [532.398376, 39.0], [532.473999, 441.0], [533.482178, 34.0], [550.485229, 194.0], [712.537292, 409.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 537.4758 Da; putative annotation: N/A; putative formula: C33H63NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:7096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324650", "EXTRACTSCAN": "3111", "SCANS": "3111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9340020400-3904ddd6baef64a4984f"}, "peaks": [[57.236099, 41.0], [59.012501, 999.0], [69.226799, 114.0], [69.230904, 288.0], [71.012497, 591.0], [72.991501, 53.0], [74.467499, 47.0], [78.0522, 50.0], [78.957901, 73.0], [85.028099, 57.0], [86.991501, 44.0], [89.023003, 381.0], [95.012497, 54.0], [96.777496, 83.0], [101.023003, 302.0], [113.022903, 109.0], [115.919197, 63.0], [119.0336, 184.0], [121.6763, 45.0], [149.043701, 57.0], [161.023193, 80.0], [179.054794, 101.0], [197.189499, 80.0], [215.070496, 531.0], [299.164886, 932.0], [337.648987, 49.0], [378.499207, 51.0], [467.617493, 50.0], [518.458374, 87.0], [525.60968, 54.0], [536.469421, 491.0], [554.480896, 202.0], [699.169983, 52.0], [716.396484, 441.0], [716.531189, 878.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epigallocatechin gallate_CID15_170919 (delta mass: 152.0121 Da; putative annotation: N/A; putative formula: C8N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060096:scan:1017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324651", "EXTRACTSCAN": "3112", "SCANS": "3112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0004900000-4e13de8e7065673ec57a"}, "peaks": [[269.045288, 26.0], [285.040497, 19.0], [287.055511, 22.0], [305.066406, 85.0], [321.024811, 387.0], [331.045288, 20.0], [457.077301, 999.0], [458.080597, 21.0], [471.055115, 10.0], [526.001221, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 177.8696 Da; putative annotation: N/A; putative formula: C3H-2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.921000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324652", "EXTRACTSCAN": "3113", "SCANS": "3113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-30f07c1a5b587842d134"}, "peaks": [[50.486301, 10.0], [59.013699, 18.0], [71.013702, 11.0], [75.008797, 144.0], [78.951202, 24.0], [85.029602, 12.0], [87.008598, 40.0], [89.024399, 13.0], [92.928299, 14.0], [94.925201, 112.0], [96.921997, 51.0], [96.9599, 13.0], [99.009003, 67.0], [129.018997, 169.0], [135.030304, 11.0], [136.909302, 12.0], [177.039902, 26.0], [195.050903, 999.0], [197.056305, 48.0], [214.206207, 17.0], [244.197205, 10.0], [253.009705, 39.0], [255.006302, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid, 4-[[tetrahydro-2-(3-hydroxy-1-butenyl)-5-oxo-3-furanyl]amino]- (delta mass: 291.1094 Da; putative annotation: N/A; putative formula: C12H9N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_GA6_01_8203:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324653", "EXTRACTSCAN": "3114", "SCANS": "3114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-14516eeb0fb08a5285bd"}, "peaks": [[92.050003, 84.0], [109.026802, 12.0], [111.0438, 13.0], [118.0644, 10.0], [132.082596, 35.0], [135.034698, 140.0], [136.040207, 85.0], [158.096497, 46.0], [162.054703, 11.0], [184.111694, 47.0], [186.087097, 12.0], [202.084503, 22.0], [202.125107, 16.0], [230.077194, 12.0], [246.113907, 254.0], [290.103302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MLS000877024 CollisionEnergy:102040 (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:9667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324654", "EXTRACTSCAN": "3115", "SCANS": "3115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0920000000-710f93f57a3e6e0698ed"}, "peaks": [[54.170898, 13.0], [54.5242, 13.0], [57.012001, 15.0], [61.881599, 18.0], [67.325302, 15.0], [73.588501, 24.0], [74.073502, 19.0], [78.3974, 16.0], [80.5644, 17.0], [107.013802, 50.0], [108.016998, 22.0], [112.985603, 89.0], [125.024399, 33.0], [135.045105, 408.0], [136.048599, 41.0], [147.045395, 22.0], [151.003601, 999.0], [152.007004, 86.0], [169.014603, 25.0], [211.4422, 19.0], [287.056, 421.0], [288.059113, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adipic acid (delta mass: 114.0692 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230809_NEG_B5:scan:3596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324655", "EXTRACTSCAN": "3116", "SCANS": "3116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-3910000000-ceb41d4f7eabea75e3cd"}, "peaks": [[59.014099, 10.0], [81.034798, 18.0], [83.050499, 498.0], [101.061203, 310.0], [127.040604, 89.0], [131.072006, 113.0], [145.0513, 999.0], [215.108597, 12.0], [241.108505, 11.0], [259.119293, 177.0], [259.171387, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 104.047 Da; putative annotation: N/A; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28RM_BESC-307-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1011:scan:4410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324656", "EXTRACTSCAN": "3117", "SCANS": "3117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008i-9530000000-a9cc949b1481db9a27bd"}, "peaks": [[54.609798, 53.0], [57.7654, 60.0], [58.005402, 128.0], [58.784801, 52.0], [59.013302, 647.0], [64.445297, 70.0], [65.854897, 58.0], [70.0569, 62.0], [71.013397, 972.0], [72.9925, 214.0], [73.028999, 69.0], [74.9533, 58.0], [76.949203, 70.0], [79.891998, 58.0], [83.013397, 57.0], [85.029099, 173.0], [87.008202, 68.0], [89.0242, 999.0], [93.995697, 69.0], [95.013496, 101.0], [97.3825, 73.0], [101.024498, 502.0], [113.024498, 337.0], [116.9524, 75.0], [119.034698, 515.0], [119.753197, 69.0], [121.029297, 141.0], [121.050598, 240.0], [143.034897, 78.0], [161.045593, 153.0], [179.056396, 429.0], [283.103394, 965.0], [283.264008, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pentalenolactone O (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool5_20230523061637:scan:1898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324657", "EXTRACTSCAN": "3118", "SCANS": "3118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0490000000-592502dd07776ba96bd2"}, "peaks": [[54.563499, 13.0], [59.013, 29.0], [64.054497, 14.0], [72.992203, 56.0], [82.989502, 13.0], [88.471703, 14.0], [91.440697, 14.0], [93.070801, 17.0], [103.002502, 182.0], [105.018898, 18.0], [114.122803, 15.0], [121.868103, 14.0], [129.441406, 15.0], [135.0811, 48.0], [145.101395, 184.0], [147.117096, 91.0], [157.102097, 21.0], [159.080597, 15.0], [187.112305, 108.0], [189.092102, 23.0], [191.107498, 18.0], [201.091599, 26.0], [219.102493, 154.0], [225.004593, 34.0], [231.102203, 96.0], [236.696304, 14.0], [249.113098, 263.0], [263.09259, 62.0], [293.069702, 19.0], [293.10321, 999.0], [315.086304, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:1995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324658", "EXTRACTSCAN": "3119", "SCANS": "3119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0501090000-045ec4a37e432d0c1c21"}, "peaks": [[89.024902, 20.0], [119.036301, 11.0], [132.023102, 30.0], [134.040497, 15.0], [160.016998, 144.0], [175.039307, 390.0], [191.064301, 10.0], [193.049698, 53.0], [229.0979, 11.0], [299.146912, 31.0], [322.058502, 17.0], [324.148895, 17.0], [337.092987, 51.0], [341.1073, 80.0], [431.119385, 13.0], [509.265991, 13.0], [517.155884, 999.0], [535.270508, 19.0], [553.154907, 39.0], [553.221313, 47.0], [553.269775, 18.0], [553.29718, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglycylglycine (delta mass: 226.2274 Da; putative annotation: N/A; putative formula: C11H26N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_4c:scan:3237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324659", "EXTRACTSCAN": "3120", "SCANS": "3120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9501000000-9e516601779bc93009cc"}, "peaks": [[58.028599, 12.0], [70.028503, 24.0], [74.023399, 517.0], [87.055, 999.0], [88.058296, 20.0], [98.023399, 90.0], [111.055, 10.0], [113.034302, 28.0], [129.065506, 385.0], [130.068695, 11.0], [131.044693, 153.0], [173.055298, 430.0], [174.058807, 16.0], [324.252686, 24.0], [381.273895, 35.0], [399.284088, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 235.085 Da; putative annotation: N/A; putative formula: C5H13N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV2_3:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324660", "EXTRACTSCAN": "3121", "SCANS": "3121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m93-0963000000-4df79781f5324c8357b7"}, "peaks": [[61.099701, 32.0], [62.471802, 31.0], [70.424004, 56.0], [74.023399, 78.0], [86.023598, 55.0], [94.289101, 34.0], [128.034393, 587.0], [143.044601, 875.0], [145.0616, 59.0], [146.044296, 88.0], [153.065994, 47.0], [160.005707, 337.0], [161.909698, 35.0], [167.081802, 42.0], [177.032898, 149.0], [179.044601, 328.0], [185.057297, 62.0], [197.055695, 81.0], [201.660797, 33.0], [210.089294, 336.0], [228.098694, 55.0], [232.379807, 35.0], [241.147995, 32.0], [254.077606, 556.0], [272.090912, 711.0], [280.787415, 30.0], [288.066315, 117.0], [306.078308, 999.0], [307.081696, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-tryptophan (delta mass: 392.133 Da; putative annotation: N/A; putative formula: C27H21OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-B-CC:scan:6370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324661", "EXTRACTSCAN": "3122", "SCANS": "3122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3190000000-e5e017b29734620b00b9"}, "peaks": [[58.028198, 33.0], [59.012299, 58.0], [70.028297, 66.0], [73.762703, 27.0], [74.023201, 195.0], [74.644402, 26.0], [79.349701, 27.0], [92.109497, 119.0], [98.023598, 52.0], [114.704498, 29.0], [116.034103, 112.0], [116.049103, 35.0], [128.227997, 31.0], [165.263, 32.0], [180.790405, 35.0], [190.062897, 33.0], [201.102707, 41.0], [203.081894, 447.0], [212.294495, 33.0], [245.093201, 999.0], [323.015289, 38.0], [382.115112, 36.0], [503.391815, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 153.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S063:scan:9359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324662", "EXTRACTSCAN": "3123", "SCANS": "3123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0905000000-58e1ac3717ec5f71ae75"}, "peaks": [[124.040199, 77.0], [134.057495, 20.0], [134.069, 20.0], [163.042801, 88.0], [178.051605, 999.0], [179.052505, 70.0], [185.080994, 234.0], [253.121002, 55.0], [271.141815, 29.0], [326.069885, 94.0], [326.0849, 78.0], [330.0979, 63.0], [330.108704, 125.0], [331.009613, 95.0], [331.081787, 486.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Oleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 468.2409 Da; putative annotation: N/A; putative formula: C22H36N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "946.535000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_41_NEG_fotoquimica_escuro_MB3_30min:scan:3846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324663", "EXTRACTSCAN": "3124", "SCANS": "3124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0160920000-30b32062a257d858ea86"}, "peaks": [[78.957199, 12.0], [140.006104, 32.0], [196.037003, 114.0], [214.050903, 59.0], [281.228912, 68.0], [281.245209, 684.0], [478.265289, 59.0], [478.290497, 999.0], [500.276398, 121.0], [560.286987, 64.0], [585.46582, 131.0], [782.528076, 38.0], [782.551697, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 90.0317 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D7:scan:165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324664", "EXTRACTSCAN": "3125", "SCANS": "3125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9100000000-3a67b75b4c3f13938699"}, "peaks": [[55.018398, 36.0], [58.005699, 22.0], [59.013599, 999.0], [70.2658, 39.0], [70.2696, 16.0], [71.013802, 763.0], [72.992996, 50.0], [73.029297, 31.0], [78.959, 328.0], [83.013802, 55.0], [85.029297, 58.0], [87.008698, 36.0], [89.024399, 671.0], [94.925003, 81.0], [96.674896, 10.0], [96.922096, 912.0], [96.969498, 49.0], [97.029099, 11.0], [101.0243, 418.0], [110.984802, 11.0], [113.024399, 92.0], [119.034698, 73.0], [131.034805, 79.0], [149.045303, 122.0], [170.892593, 11.0], [176.335495, 10.0], [178.9077, 80.0], [178.996201, 15.0], [238.862305, 54.0], [238.902603, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 170.0578 Da; putative annotation: N/A; putative formula: C8H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:1373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324665", "EXTRACTSCAN": "3126", "SCANS": "3126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9723000000-3fa467d21b14377572cb"}, "peaks": [[52.123199, 141.0], [52.748402, 143.0], [59.012501, 932.0], [70.662003, 350.0], [70.665497, 279.0], [71.012604, 445.0], [74.749603, 161.0], [89.023201, 202.0], [101.023499, 211.0], [113.023102, 167.0], [115.038597, 296.0], [125.059601, 412.0], [125.448303, 145.0], [167.847107, 163.0], [187.059799, 671.0], [217.610703, 183.0], [227.911499, 196.0], [234.843201, 167.0], [234.985901, 165.0], [349.113892, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 163.6811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:3062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324666", "EXTRACTSCAN": "3127", "SCANS": "3127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3409000000-7257a414271744a42afc"}, "peaks": [[59.012402, 135.0], [66.033897, 40.0], [71.012299, 35.0], [87.007401, 13.0], [89.022797, 137.0], [94.923599, 22.0], [101.023003, 44.0], [113.022797, 36.0], [119.0336, 81.0], [143.034103, 33.0], [161.0448, 54.0], [179.055603, 251.0], [223.018799, 14.0], [279.232208, 32.0], [281.247803, 23.0], [283.265106, 22.0], [284.266815, 25.0], [341.108093, 999.0], [363.091309, 86.0], [407.082092, 18.0], [423.113892, 23.0], [445.092712, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 2',3'-cyclic monophosphoric acid (delta mass: 342.9987 Da; putative annotation: N/A; putative formula: C17H13NO-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3B:scan:862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324667", "EXTRACTSCAN": "3128", "SCANS": "3128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0904000000-c51e9ebe4d3ff8d2e86b"}, "peaks": [[67.0298, 10.0], [110.035698, 999.0], [110.042, 17.0], [173.459106, 32.0], [192.990204, 17.0], [304.013397, 11.0], [304.033691, 482.0], [304.054199, 12.0], [647.030823, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 180.064 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D141_NEG:scan:2674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324668", "EXTRACTSCAN": "3129", "SCANS": "3129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3905000000-b3e963337296aa63fffd"}, "peaks": [[50.771301, 17.0], [62.720402, 21.0], [71.0131, 26.0], [75.008003, 55.0], [85.028999, 219.0], [91.303802, 20.0], [95.013298, 134.0], [99.008102, 102.0], [103.0028, 33.0], [111.356499, 18.0], [113.023804, 679.0], [117.018402, 40.0], [126.432198, 18.0], [129.0186, 44.0], [150.049103, 29.0], [150.055298, 363.0], [160.203506, 19.0], [161.678894, 20.0], [166.244705, 17.0], [168.052094, 18.0], [170.148407, 20.0], [174.459396, 19.0], [175.023804, 191.0], [176.5289, 23.0], [183.496002, 19.0], [186.091507, 27.0], [206.0802, 32.0], [236.826004, 20.0], [249.811798, 19.0], [291.533508, 21.0], [326.086609, 999.0], [326.121185, 27.0], [363.490814, 20.0], [450.373596, 18.0], [497.082214, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 388.2982 Da; putative annotation: N/A; putative formula: C25H40O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:4807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324669", "EXTRACTSCAN": "3130", "SCANS": "3130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8209000000-ca09e71b051f61dc276f"}, "peaks": [[55.0182, 20.0], [57.033798, 16.0], [58.005402, 31.0], [59.010201, 18.0], [59.013199, 486.0], [71.0075, 10.0], [71.013397, 387.0], [72.992699, 33.0], [73.029198, 39.0], [75.341499, 10.0], [78.958397, 21.0], [83.013603, 17.0], [85.029198, 48.0], [87.0084, 23.0], [87.332901, 10.0], [89.0242, 310.0], [92.041702, 45.0], [92.995697, 23.0], [95.013702, 23.0], [101.021797, 134.0], [113.0158, 109.0], [119.019699, 79.0], [149.084503, 18.0], [153.079102, 29.0], [189.1185, 12.0], [191.134201, 19.0], [210.836304, 11.0], [212.409195, 10.0], [215.139404, 42.0], [219.171204, 21.0], [221.310898, 11.0], [240.985397, 11.0], [283.263489, 21.0], [288.988892, 11.0], [312.614502, 11.0], [313.253387, 12.0], [351.269287, 268.0], [352.272797, 43.0], [369.279205, 103.0], [387.290497, 999.0], [388.294312, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylacetyl-L-glutamine (delta mass: 180.0643 Da; putative annotation: N/A; putative formula: C7H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324670", "EXTRACTSCAN": "3131", "SCANS": "3131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-14e063ace33d03e300b0"}, "peaks": [[58.029598, 46.0], [71.014099, 20.0], [74.024803, 70.0], [82.029999, 21.0], [84.045799, 95.0], [101.0728, 31.0], [109.041603, 140.0], [125.036003, 21.0], [127.052299, 370.0], [128.036194, 121.0], [140.617905, 21.0], [145.062897, 999.0], [146.066406, 23.0], [150.964798, 20.0], [186.223602, 19.0], [245.093201, 28.0], [263.103302, 247.0], [355.427795, 24.0], [385.583008, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 596.2982 Da; putative annotation: N/A; putative formula: C32H32N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1191.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324671", "EXTRACTSCAN": "3132", "SCANS": "3132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0251090000-7d74624a805f18a183a8"}, "peaks": [[152.990906, 76.0], [152.992706, 167.0], [152.994507, 265.0], [152.996307, 283.0], [152.998093, 189.0], [152.999893, 96.0], [153.001602, 28.0], [241.003204, 80.0], [241.006699, 159.0], [241.0103, 240.0], [241.013794, 230.0], [241.017395, 145.0], [241.020905, 67.0], [279.219208, 64.0], [279.223602, 196.0], [279.227997, 340.0], [279.232513, 448.0], [279.236908, 355.0], [279.241302, 209.0], [279.245697, 73.0], [280.230804, 27.0], [280.235291, 37.0], [280.239685, 32.0], [315.033905, 42.0], [315.039215, 103.0], [315.044495, 169.0], [315.049805, 193.0], [315.055115, 135.0], [315.060394, 73.0], [415.207092, 36.0], [415.215088, 69.0], [415.223114, 101.0], [415.23111, 91.0], [415.239197, 56.0], [595.223022, 25.0], [595.236816, 67.0], [595.25061, 234.0], [595.264282, 548.0], [595.278076, 889.0], [595.29187, 999.0], [595.305725, 693.0], [595.319519, 368.0], [595.333313, 109.0], [595.346985, 31.0], [596.257629, 43.0], [596.271423, 88.0], [596.285217, 136.0], [596.299011, 136.0], [596.312927, 88.0], [596.326721, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 46.0201 Da; putative annotation: N/A; putative formula: C5H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_2_NEG_C18:scan:10648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324672", "EXTRACTSCAN": "3133", "SCANS": "3133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-4920000000-4a85119296e96d21f512"}, "peaks": [[57.2896, 29.0], [78.958702, 824.0], [96.969299, 389.0], [104.679604, 29.0], [107.050598, 49.0], [116.133797, 30.0], [121.029198, 285.0], [127.112602, 485.0], [129.128998, 40.0], [134.026505, 45.0], [134.037094, 999.0], [135.044998, 60.0], [140.048798, 36.0], [143.257401, 32.0], [147.008408, 107.0], [178.279007, 73.0], [178.295197, 50.0], [205.160004, 53.0], [213.973206, 37.0], [233.154495, 81.0], [274.383789, 34.0], [277.144989, 356.0], [323.221893, 78.0], [323.260101, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 19.7718 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.833000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D7_666:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324673", "EXTRACTSCAN": "3134", "SCANS": "3134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-3900000000-11442cb3c4576045bc6a"}, "peaks": [[51.2066, 16.0], [57.776501, 20.0], [59.013199, 225.0], [69.742798, 16.0], [71.013397, 209.0], [89.024101, 214.0], [101.023804, 99.0], [119.035103, 21.0], [132.996307, 216.0], [135.201996, 20.0], [151.005905, 36.0], [151.048401, 22.0], [151.061096, 999.0], [170.833099, 352.0], [171.102005, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 488.1523 Da; putative annotation: N/A; putative formula: C34H20N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096825_n:scan:979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324674", "EXTRACTSCAN": "3135", "SCANS": "3135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0912010000-9d959d3677064dd59f94"}, "peaks": [[59.012299, 13.0], [71.012299, 26.0], [113.022697, 12.0], [123.0075, 12.0], [138.030899, 43.0], [139.038696, 38.0], [145.061005, 11.0], [153.054398, 82.0], [166.997192, 18.0], [168.005402, 21.0], [181.013199, 22.0], [181.085403, 11.0], [182.020996, 282.0], [183.012405, 13.0], [183.028793, 330.0], [196.037003, 84.0], [197.044601, 999.0], [211.060303, 158.0], [225.039307, 17.0], [239.055801, 57.0], [251.055405, 13.0], [255.051102, 11.0], [255.134903, 11.0], [312.048492, 15.0], [326.064789, 28.0], [327.072113, 290.0], [341.087708, 165.0], [539.140198, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Carnosine (delta mass: 84.9776 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:2297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324675", "EXTRACTSCAN": "3136", "SCANS": "3136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1790000000-c1788f2225633a02988b"}, "peaks": [[61.9869, 62.0], [71.635803, 13.0], [88.039001, 69.0], [110.070999, 238.0], [154.061096, 516.0], [155.064606, 14.0], [161.082108, 21.0], [163.098206, 65.0], [181.108597, 53.0], [207.088196, 20.0], [225.098999, 999.0], [226.102493, 55.0], [274.880798, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 133.0526 Da; putative annotation: N/A; putative formula: C8H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324676", "EXTRACTSCAN": "3137", "SCANS": "3137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9600000000-2ff3618dd36b15e3f01d"}, "peaks": [[55.962799, 31.0], [57.4356, 30.0], [57.514099, 36.0], [57.524601, 32.0], [57.528, 28.0], [59.012501, 781.0], [63.358898, 30.0], [65.401703, 32.0], [71.012398, 459.0], [71.857101, 34.0], [72.991501, 43.0], [74.384697, 36.0], [78.4366, 32.0], [85.027702, 69.0], [89.023003, 999.0], [100.4198, 38.0], [101.023003, 359.0], [104.653999, 33.0], [108.0439, 74.0], [109.028099, 58.0], [113.023003, 288.0], [116.070297, 81.0], [117.230698, 34.0], [117.857498, 33.0], [119.0336, 345.0], [120.044601, 40.0], [121.679398, 32.0], [122.0597, 164.0], [147.109497, 39.0], [147.237198, 38.0], [150.054794, 258.0], [168.347198, 42.0], [178.058594, 48.0], [213.450302, 37.0], [222.048004, 34.0], [300.196503, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 426.1879 Da; putative annotation: N/A; putative formula: C21H30O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324677", "EXTRACTSCAN": "3138", "SCANS": "3138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-4941000000-51e81fa3b40c327ed322"}, "peaks": [[57.0331, 18.0], [59.012402, 97.0], [67.017403, 11.0], [68.996498, 14.0], [71.012497, 96.0], [72.9916, 40.0], [75.007301, 159.0], [85.028, 182.0], [87.0075, 46.0], [89.023003, 38.0], [91.800301, 28.0], [93.032898, 15.0], [95.012497, 40.0], [97.028, 14.0], [99.007202, 85.0], [103.002197, 29.0], [109.028, 22.0], [111.0075, 11.0], [113.0149, 11.0], [113.023003, 285.0], [115.002403, 24.0], [117.017899, 52.0], [121.028099, 999.0], [122.031601, 31.0], [129.017899, 26.0], [135.044098, 24.0], [161.0233, 46.0], [175.0242, 27.0], [179.034302, 29.0], [189.039902, 13.0], [191.055206, 32.0], [202.086899, 13.0], [220.097, 15.0], [231.050293, 71.0], [249.038696, 11.0], [249.061005, 747.0], [250.064804, 36.0], [264.088287, 26.0], [353.090088, 13.0], [371.097809, 294.0], [372.101715, 20.0], [670.041382, 12.0], [737.13562, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trehalose CollisionEnergy:102040 (delta mass: 100.0125 Da; putative annotation: N/A; putative formula: N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:14285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324678", "EXTRACTSCAN": "3139", "SCANS": "3139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mx-6903000000-a0266afbfafee8980b82"}, "peaks": [[56.3204, 12.0], [58.0047, 14.0], [59.012402, 161.0], [59.015099, 11.0], [71.008598, 20.0], [71.012497, 315.0], [71.016197, 18.0], [72.991997, 32.0], [76.519302, 13.0], [85.028603, 18.0], [87.007599, 58.0], [89.023201, 996.0], [92.216904, 74.0], [92.223, 30.0], [95.337402, 13.0], [96.402702, 11.0], [99.007896, 24.0], [101.023201, 468.0], [106.525002, 12.0], [113.0233, 284.0], [118.807701, 14.0], [119.033798, 592.0], [119.042397, 25.0], [131.0336, 78.0], [143.033707, 179.0], [149.044296, 73.0], [161.0439, 210.0], [179.054398, 733.0], [210.924393, 14.0], [231.751007, 15.0], [341.105499, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GA3 (GIBBERELLIC ACID) CollisionEnergy:102040 (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE30:scan:3256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324679", "EXTRACTSCAN": "3140", "SCANS": "3140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0077-2595000000-98cb6706da00ec7336b7"}, "peaks": [[60.992599, 12.0], [71.049797, 273.0], [73.029099, 28.0], [83.050003, 246.0], [143.086395, 999.0], [157.065506, 17.0], [161.097107, 62.0], [171.0811, 11.0], [197.096802, 16.0], [197.133301, 12.0], [199.112595, 10.0], [201.128296, 18.0], [213.128403, 51.0], [221.133499, 398.0], [223.112503, 11.0], [225.092102, 16.0], [227.107407, 117.0], [235.113205, 22.0], [237.128006, 35.0], [239.143997, 610.0], [251.107605, 17.0], [253.123398, 124.0], [257.154388, 131.0], [271.097412, 66.0], [271.133789, 10.0], [283.133698, 101.0], [301.144287, 100.0], [327.123596, 26.0], [345.134094, 895.0], [367.115997, 18.0], [413.122009, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 17.1247 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:1407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324680", "EXTRACTSCAN": "3141", "SCANS": "3141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-7900000000-0f2b056ee8c67517cb4f"}, "peaks": [[57.0336, 38.0], [59.012798, 48.0], [71.012901, 29.0], [84.020798, 15.0], [85.028503, 999.0], [89.023399, 32.0], [103.002701, 25.0], [111.007797, 15.0], [129.018402, 125.0], [133.013306, 114.0], [147.029099, 81.0], [162.076401, 15.0], [173.008499, 35.0], [191.019104, 975.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 230.1176 Da; putative annotation: N/A; putative formula: C10H19N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324681", "EXTRACTSCAN": "3142", "SCANS": "3142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9601100000-62ddbad3b552ed5ba064"}, "peaks": [[59.014099, 663.0], [71.014099, 725.0], [73.029999, 229.0], [85.030098, 226.0], [89.024696, 999.0], [101.024902, 506.0], [113.025299, 318.0], [115.077599, 124.0], [123.045898, 211.0], [125.024803, 148.0], [126.927399, 82.0], [131.036407, 166.0], [149.0466, 227.0], [161.046494, 303.0], [211.099106, 262.0], [343.565308, 86.0], [356.821106, 86.0], [363.166595, 182.0], [409.108704, 163.0], [409.173401, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 678.6003 Da; putative annotation: N/A; putative formula: C43H82O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.656000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:7859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324682", "EXTRACTSCAN": "3143", "SCANS": "3143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9800501010-618f5cc4bccf8ad4a629"}, "peaks": [[59.013901, 830.0], [71.013901, 725.0], [89.0242, 999.0], [100.933899, 273.0], [101.024696, 579.0], [108.526299, 229.0], [113.024696, 288.0], [116.929298, 214.0], [119.035103, 597.0], [161.045898, 247.0], [281.767487, 204.0], [335.677399, 193.0], [438.397095, 637.0], [439.398285, 809.0], [677.582092, 323.0], [857.652405, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 170.0584 Da; putative annotation: N/A; putative formula: C9H14O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324683", "EXTRACTSCAN": "3144", "SCANS": "3144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-08c60968d602719eac9c"}, "peaks": [[61.233898, 27.0], [92.927498, 41.0], [98.1064, 25.0], [103.319603, 26.0], [122.036903, 66.0], [123.044899, 311.0], [124.043701, 28.0], [134.447998, 26.0], [141.016693, 36.0], [151.039795, 999.0], [169.050293, 231.0], [173.459503, 159.0], [219.725906, 27.0], [255.066605, 42.0], [287.203003, 29.0], [303.087311, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Phe (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_175NEG:scan:4637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324684", "EXTRACTSCAN": "3145", "SCANS": "3145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2309000000-ecfa3b1cec32914633aa"}, "peaks": [[52.471699, 22.0], [52.647301, 21.0], [53.990601, 22.0], [60.185902, 26.0], [63.460499, 22.0], [71.025299, 31.0], [72.322701, 24.0], [78.6586, 20.0], [88.416199, 22.0], [91.055801, 42.0], [96.376099, 24.0], [134.272293, 27.0], [136.190399, 24.0], [147.045898, 75.0], [155.585693, 23.0], [163.088394, 41.0], [164.072495, 57.0], [175.088806, 90.0], [256.71109, 23.0], [257.067688, 23.0], [311.1427, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 208.0581 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324685", "EXTRACTSCAN": "3146", "SCANS": "3146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-1900000000-47f59ba60fcbec135a7a"}, "peaks": [[71.013702, 256.0], [73.029404, 91.0], [83.013702, 40.0], [85.029404, 154.0], [89.0243, 24.0], [93.0345, 27.0], [95.013802, 26.0], [99.008698, 41.0], [101.024399, 196.0], [106.042397, 99.0], [107.050201, 999.0], [113.024399, 155.0], [121.029503, 22.0], [123.045197, 54.0], [125.024399, 16.0], [133.050903, 12.0], [135.045197, 18.0], [143.034897, 33.0], [149.060593, 10.0], [151.039993, 930.0], [153.019394, 11.0], [159.029907, 71.0], [161.045502, 426.0], [173.500504, 18.0], [178.998596, 12.0], [197.0457, 17.0], [202.050201, 13.0], [202.078796, 137.0], [202.100906, 13.0], [207.050903, 11.0], [291.108887, 13.0], [313.092804, 154.0], [359.062103, 33.0], [359.097107, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 136.052 Da; putative annotation: (3,4-Dihydroxyphenyl)ethanol; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324686", "EXTRACTSCAN": "3147", "SCANS": "3147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-7c0c63b4eee6f6ba7bb8"}, "peaks": [[52.846401, 19.0], [57.422001, 23.0], [59.012501, 194.0], [62.347599, 19.0], [71.012497, 176.0], [74.022598, 20.0], [78.957603, 47.0], [83.0121, 21.0], [85.027802, 28.0], [87.007401, 36.0], [88.038803, 70.0], [89.023003, 265.0], [91.799301, 42.0], [100.258797, 24.0], [101.023003, 153.0], [108.020401, 62.0], [109.027702, 45.0], [113.022797, 89.0], [119.033699, 97.0], [123.035202, 30.0], [123.0438, 534.0], [123.052803, 39.0], [125.812401, 29.0], [130.085403, 25.0], [135.0439, 177.0], [152.010498, 152.0], [153.018295, 145.0], [153.041901, 39.0], [153.054504, 999.0], [179.056107, 27.0], [195.029694, 26.0], [209.170303, 23.0], [211.069305, 24.0], [221.065598, 49.0], [255.049896, 33.0], [281.115112, 36.0], [297.513397, 25.0], [315.108887, 115.0], [363.203308, 33.0], [428.882507, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 88.0155 Da; putative annotation: D-(+)-Glyceric acid - 40.0 eV; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E12_NEG:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324687", "EXTRACTSCAN": "3148", "SCANS": "3148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9030000000-dc1633eee4ec61b700ef"}, "peaks": [[51.575298, 80.0], [59.012501, 999.0], [71.012497, 475.0], [72.991699, 92.0], [75.0075, 136.0], [85.028297, 94.0], [85.449303, 67.0], [87.007599, 232.0], [89.022903, 351.0], [96.653503, 61.0], [96.776398, 202.0], [96.7827, 158.0], [105.017998, 81.0], [182.633408, 68.0], [208.176407, 67.0], [235.705994, 67.0], [237.060806, 943.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 178.0478 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324688", "EXTRACTSCAN": "3149", "SCANS": "3149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9200000000-391affdb7961bd02e0a1"}, "peaks": [[57.0336, 11.0], [58.005299, 37.0], [59.013199, 999.0], [59.015499, 18.0], [59.0163, 20.0], [60.016499, 12.0], [71.009399, 20.0], [71.013298, 503.0], [72.016602, 13.0], [72.992599, 67.0], [73.0289, 11.0], [83.013199, 16.0], [85.029099, 55.0], [87.008499, 272.0], [89.0242, 375.0], [89.029503, 21.0], [92.038696, 11.0], [92.044098, 24.0], [95.013901, 26.0], [101.021698, 240.0], [101.028, 18.0], [103.917603, 36.0], [113.015701, 100.0], [119.019699, 102.0], [122.878197, 54.0], [143.021606, 11.0], [148.897003, 99.0], [161.033798, 12.0], [267.071594, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 164.0683 Da; putative annotation: GALACTITOL; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:1286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324689", "EXTRACTSCAN": "3150", "SCANS": "3150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a2-6930000000-b70d5b22d21e15a1932d"}, "peaks": [[51.958599, 87.0], [53.639, 98.0], [57.306999, 83.0], [57.429001, 90.0], [59.013199, 534.0], [61.493401, 89.0], [64.898499, 97.0], [71.013298, 505.0], [78.740196, 98.0], [85.665001, 97.0], [87.0084, 98.0], [89.024101, 882.0], [101.0243, 374.0], [101.894402, 107.0], [104.010498, 110.0], [113.024399, 282.0], [119.034897, 284.0], [129.740707, 88.0], [135.066193, 122.0], [141.251602, 102.0], [142.966003, 123.0], [143.035202, 105.0], [150.327194, 95.0], [161.095398, 111.0], [175.490799, 101.0], [179.055893, 347.0], [180.066605, 974.0], [181.069901, 217.0], [186.593994, 105.0], [191.020004, 262.0], [198.843002, 105.0], [210.953903, 191.0], [280.877106, 137.0], [296.95401, 158.0], [297.119385, 999.0], [298.123108, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 340.101 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324690", "EXTRACTSCAN": "3151", "SCANS": "3151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5904000000-c1c693a8c3676a01b7aa"}, "peaks": [[55.939201, 40.0], [57.8596, 43.0], [59.012798, 471.0], [67.194298, 53.0], [71.012901, 313.0], [84.294296, 48.0], [85.028297, 59.0], [87.007599, 292.0], [89.023399, 678.0], [95.012802, 65.0], [99.007698, 87.0], [101.023399, 291.0], [113.023399, 404.0], [115.719101, 52.0], [117.017998, 43.0], [117.657997, 44.0], [119.033798, 253.0], [123.984398, 51.0], [129.018097, 144.0], [133.931396, 45.0], [141.018402, 745.0], [143.034195, 106.0], [152.339401, 46.0], [159.021896, 43.0], [159.028702, 226.0], [161.044403, 164.0], [179.055405, 855.0], [195.816498, 48.0], [216.165894, 221.0], [303.510712, 82.0], [321.081787, 302.0], [339.092896, 272.0], [341.10849, 999.0], [386.961792, 48.0], [441.987488, 59.0], [498.6875, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 144.0427 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_73_Top10_posneg:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324691", "EXTRACTSCAN": "3152", "SCANS": "3152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9400000000-cdac1f1ec5ffe72eb443"}, "peaks": [[57.034, 142.0], [57.034199, 167.0], [59.013302, 158.0], [59.0135, 134.0], [71.012901, 232.0], [71.013199, 441.0], [71.013496, 647.0], [71.013802, 593.0], [71.014099, 366.0], [71.014397, 156.0], [72.992599, 165.0], [72.992897, 198.0], [72.993202, 143.0], [75.008301, 144.0], [75.008598, 190.0], [75.008904, 152.0], [85.028603, 227.0], [85.0289, 482.0], [85.029297, 756.0], [85.029701, 782.0], [85.030098, 513.0], [85.030403, 254.0], [87.008102, 167.0], [87.008499, 280.0], [87.008904, 341.0], [87.009201, 250.0], [87.009598, 140.0], [95.014, 133.0], [99.008301, 174.0], [99.008698, 251.0], [99.009201, 221.0], [99.009697, 134.0], [113.023003, 295.0], [113.023598, 625.0], [113.0242, 979.0], [113.024696, 999.0], [113.025299, 652.0], [113.025902, 323.0], [143.033401, 129.0], [143.034195, 222.0], [143.035004, 285.0], [143.035797, 219.0], [175.024902, 162.0], [175.026001, 136.0], [289.053192, 152.0], [289.055511, 245.0], [289.0578, 259.0], [289.060211, 173.0], [319.067108, 177.0], [319.069794, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 338.2825 Da; putative annotation: N/A; putative formula: C21H38O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_19RF11832_NEG:scan:2279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324692", "EXTRACTSCAN": "3153", "SCANS": "3153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-ece26ea035a5adaf5490"}, "peaks": [[61.987, 15.0], [62.1847, 13.0], [65.624901, 15.0], [67.709198, 90.0], [74.380997, 16.0], [94.023903, 19.0], [116.487396, 14.0], [123.0438, 31.0], [149.059799, 307.0], [151.039001, 233.0], [154.025696, 35.0], [158.827393, 13.0], [169.049698, 999.0], [176.4133, 14.0], [177.055801, 29.0], [245.541107, 15.0], [285.618713, 15.0], [507.320801, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384611-01!2-[2,6-dihydroxy-4-[(3R,4R)-3-[(4-hydroxybenzoyl)amino]azepan-4-yl]oxycarbonylbenzoyl]-3-hydroxybenzoic acid (delta mass: 550.1477 Da; putative annotation: N/A; putative formula: C24H23N8O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1099.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E11_BE11_01_3277:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324693", "EXTRACTSCAN": "3154", "SCANS": "3154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu0-0490020000-ea4251a34d2bdccf05d3"}, "peaks": [[81.896599, 13.0], [93.854599, 13.0], [109.028999, 41.0], [118.027702, 26.0], [119.013397, 22.0], [119.615898, 12.0], [135.007996, 22.0], [153.020203, 349.0], [155.021393, 11.0], [161.024902, 25.0], [161.906097, 12.0], [163.004196, 726.0], [164.004593, 16.0], [178.9991, 65.0], [183.051697, 17.0], [185.056396, 18.0], [190.412796, 12.0], [197.014603, 22.0], [211.038406, 216.0], [212.044495, 21.0], [216.490799, 13.0], [229.050705, 510.0], [230.056595, 20.0], [230.196793, 16.0], [231.115204, 528.0], [232.115601, 41.0], [233.126297, 11.0], [255.0298, 999.0], [256.036713, 92.0], [273.042908, 61.0], [274.060699, 10.0], [299.019592, 37.0], [318.036194, 13.0], [385.137085, 33.0], [412.126404, 10.0], [487.136108, 11.0], [487.164215, 14.0], [505.159393, 116.0], [506.173706, 16.0], [531.144226, 192.0], [531.224487, 10.0], [532.140991, 43.0], [549.149597, 331.0], [550.159424, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCG-208435 CollisionEnergy:102040 (delta mass: 624.1675 Da; putative annotation: N/A; putative formula: C26H44N2O3S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1247.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E9_RE9_01_2998:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324694", "EXTRACTSCAN": "3155", "SCANS": "3155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0019008000-37a1a5ce895ab5f5847d"}, "peaks": [[243.029297, 26.0], [257.044098, 20.0], [271.025513, 35.0], [285.040314, 26.0], [286.0466, 10.0], [299.020294, 121.0], [300.031586, 107.0], [314.045593, 405.0], [315.052795, 676.0], [316.057495, 72.0], [623.164124, 999.0], [624.164307, 222.0], [625.173401, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 43.9777 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E35_NEG:scan:2572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324695", "EXTRACTSCAN": "3156", "SCANS": "3156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-4827ca216bc5e6875710"}, "peaks": [[51.569401, 14.0], [59.5741, 16.0], [63.873798, 13.0], [63.961102, 14.0], [64.986397, 16.0], [70.901802, 32.0], [72.991798, 25.0], [75.0075, 105.0], [89.877899, 15.0], [116.049202, 265.0], [117.033203, 399.0], [117.052498, 999.0], [118.130798, 15.0], [125.384903, 15.0], [148.780594, 13.0], [160.039398, 51.0], [161.023102, 259.0], [161.042603, 307.0], [161.058395, 19.0], [205.032303, 58.0], [205.050095, 25.0], [205.1073, 37.0], [205.124603, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tuberonic acid glucoside (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18LM_BESC-234-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run117:scan:3626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324696", "EXTRACTSCAN": "3157", "SCANS": "3157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1009100000-03623882cbee98caae54"}, "peaks": [[59.013199, 106.0], [71.013298, 27.0], [89.0242, 45.0], [101.024399, 34.0], [113.0243, 19.0], [119.034698, 19.0], [163.113007, 24.0], [207.102402, 61.0], [245.058594, 10.0], [263.069702, 15.0], [305.080688, 13.0], [387.165985, 999.0], [425.121887, 108.0], [485.142395, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 298.126 Da; putative annotation: N/A; putative formula: C11H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64LM_BESC-845-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run123:scan:4038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324697", "EXTRACTSCAN": "3158", "SCANS": "3158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0900000000-5a61f634cc3817653ca9"}, "peaks": [[52.733299, 12.0], [62.230202, 15.0], [104.465698, 17.0], [109.029602, 34.0], [125.024399, 55.0], [127.040001, 73.0], [153.018799, 75.0], [170.429504, 14.0], [171.029907, 680.0], [175.061401, 20.0], [189.040405, 999.0], [210.739304, 13.0], [289.073212, 18.0], [487.110107, 35.0], [487.178589, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 299.9907 Da; putative annotation: N/A; putative formula: C14H4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-SEN12c:scan:3355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324698", "EXTRACTSCAN": "3159", "SCANS": "3159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4490000000-d7f93fd6778adbab725e"}, "peaks": [[57.032902, 24.0], [59.012199, 16.0], [59.562401, 11.0], [61.323502, 11.0], [71.011803, 18.0], [85.027901, 305.0], [96.958504, 180.0], [110.069901, 13.0], [118.940903, 16.0], [119.138496, 11.0], [129.018204, 25.0], [135.043396, 28.0], [147.029099, 29.0], [151.8591, 12.0], [179.034195, 45.0], [191.018494, 310.0], [204.2043, 12.0], [209.029404, 999.0], [231.010803, 25.0], [242.372192, 13.0], [310.969086, 17.0], [328.979095, 43.0], [367.244598, 13.0], [390.0914, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Carnosine (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_D12_n:scan:23", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324699", "EXTRACTSCAN": "3160", "SCANS": "3160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0790000000-ee09f92ed4290951a948"}, "peaks": [[67.028702, 12.0], [81.044403, 10.0], [88.039001, 56.0], [110.070999, 244.0], [127.050003, 15.0], [154.061096, 478.0], [161.082108, 19.0], [163.097794, 58.0], [181.108704, 39.0], [207.088303, 17.0], [225.098999, 999.0], [247.081406, 11.0], [293.179413, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 256.0941 Da; putative annotation: N/A; putative formula: C6H17N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:6722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324700", "EXTRACTSCAN": "3161", "SCANS": "3161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-7920100000-f6fb9f23feea2b8837a5"}, "peaks": [[59.013199, 699.0], [60.284599, 88.0], [62.380199, 105.0], [71.013298, 549.0], [80.650497, 89.0], [85.029198, 137.0], [89.024002, 999.0], [91.433601, 91.0], [99.008499, 134.0], [101.0243, 404.0], [103.260803, 97.0], [113.0243, 334.0], [119.034897, 545.0], [123.008499, 129.0], [145.0298, 176.0], [158.908005, 110.0], [165.055801, 345.0], [169.014206, 280.0], [177.056107, 116.0], [179.056198, 248.0], [193.927795, 99.0], [194.058197, 133.0], [195.065994, 196.0], [197.881699, 98.0], [209.081894, 461.0], [217.014496, 261.0], [239.805893, 123.0], [275.019897, 216.0], [343.044312, 109.0], [347.290405, 121.0], [366.784698, 108.0], [414.321686, 111.0], [418.203796, 110.0], [425.995605, 157.0], [428.416595, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 178.0845 Da; putative annotation: N/A; putative formula: C7H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324701", "EXTRACTSCAN": "3162", "SCANS": "3162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gy9-9412000000-d49aad105b1a6c5798fb"}, "peaks": [[57.033401, 79.0], [59.0126, 133.0], [62.166801, 17.0], [63.2827, 18.0], [68.996902, 16.0], [71.012604, 205.0], [72.991898, 35.0], [73.028297, 46.0], [75.007599, 605.0], [83.012604, 43.0], [84.232597, 16.0], [85.028297, 999.0], [86.762802, 19.0], [87.007599, 143.0], [89.023102, 29.0], [93.600098, 14.0], [95.012604, 76.0], [99.007599, 217.0], [101.0233, 94.0], [108.985901, 16.0], [112.015503, 45.0], [113.0233, 587.0], [115.002701, 41.0], [117.017899, 25.0], [127.039001, 24.0], [129.018204, 58.0], [133.203003, 17.0], [141.567093, 16.0], [157.013306, 37.0], [159.474304, 18.0], [163.873901, 18.0], [175.023895, 38.0], [177.076294, 222.0], [216.158493, 229.0], [216.171799, 105.0], [266.580597, 19.0], [335.099304, 24.0], [345.556213, 16.0], [353.1091, 852.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100677 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz (delta mass: 466.1106 Da; putative annotation: N/A; putative formula: C34H14N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:2009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324702", "EXTRACTSCAN": "3163", "SCANS": "3163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-0296700000-fb3059d7e47c3f44163a"}, "peaks": [[83.013496, 10.0], [107.013901, 26.0], [108.021797, 12.0], [109.029198, 15.0], [121.029404, 19.0], [125.024399, 39.0], [148.016495, 10.0], [151.003601, 138.0], [163.003601, 29.0], [178.998398, 55.0], [211.040497, 10.0], [226.027893, 15.0], [227.035202, 28.0], [243.029694, 102.0], [245.045593, 14.0], [254.022507, 30.0], [255.0298, 315.0], [271.024689, 663.0], [272.030212, 30.0], [273.037201, 12.0], [283.024109, 14.0], [299.020508, 11.0], [300.027496, 693.0], [301.035187, 181.0], [303.05069, 53.0], [463.088196, 999.0], [464.09201, 24.0], [465.097412, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic Acid (delta mass: 633.0718 Da; putative annotation: N/A; putative formula: C26H23N3O12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "934.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324703", "EXTRACTSCAN": "3164", "SCANS": "3164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0059001000-01a89bea80216e3bd7d8"}, "peaks": [[145.029495, 18.0], [157.029495, 12.0], [173.024399, 26.0], [185.024399, 32.0], [189.019302, 13.0], [191.035004, 10.0], [199.003693, 11.0], [200.011505, 12.0], [201.019302, 46.0], [203.035004, 17.0], [214.998596, 15.0], [217.014206, 17.0], [226.998703, 24.0], [228.006393, 10.0], [229.014206, 88.0], [230.9935, 35.0], [231.0298, 18.0], [242.9935, 16.0], [245.009094, 37.0], [247.024796, 16.0], [257.009186, 62.0], [258.016602, 10.0], [258.988495, 10.0], [270.988495, 32.0], [273.004211, 20.0], [274.01181, 11.0], [275.019806, 72.0], [283.996307, 41.0], [286.983398, 69.0], [298.9841, 26.0], [299.992096, 77.0], [300.998688, 999.0], [302.002014, 30.0], [314.978485, 94.0], [315.986115, 53.0], [316.993713, 20.0], [469.005402, 10.0], [613.047607, 11.0], [631.058411, 20.0], [633.073608, 109.0], [897.043091, 26.0], [915.053528, 16.0], [933.064087, 41.0], [934.072021, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 210.1418 Da; putative annotation: N/A; putative formula: C16H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_H9:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324704", "EXTRACTSCAN": "3165", "SCANS": "3165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-5900000000-071f10de6f345058f4e2"}, "peaks": [[50.130699, 57.0], [59.010601, 81.0], [59.013199, 762.0], [62.081699, 63.0], [67.742104, 59.0], [71.013298, 481.0], [71.685501, 63.0], [79.613899, 59.0], [83.045502, 67.0], [83.049599, 317.0], [89.024101, 999.0], [101.0242, 410.0], [101.060898, 58.0], [113.024498, 287.0], [119.027199, 95.0], [119.034798, 418.0], [122.436897, 62.0], [123.045197, 116.0], [125.097198, 315.0], [131.035004, 97.0], [137.097, 77.0], [143.034607, 80.0], [145.050797, 476.0], [150.031601, 81.0], [165.055603, 337.0], [171.102997, 148.0], [178.028, 111.0], [179.056, 202.0], [187.097595, 546.0], [193.050095, 385.0], [195.066193, 586.0], [198.818298, 68.0], [261.133606, 235.0], [389.13089, 122.0], [389.181305, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of phloretin CollisionEnergy:102040 (delta mass: 351.9232 Da; putative annotation: N/A; putative formula: C6H8O11S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324705", "EXTRACTSCAN": "3166", "SCANS": "3166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1950000000-2f4ea266cc87f283ec83"}, "peaks": [[59.012402, 11.0], [71.012901, 31.0], [81.034302, 69.0], [83.013397, 27.0], [89.024101, 82.0], [93.0345, 38.0], [101.0252, 26.0], [103.0028, 17.0], [113.024399, 12.0], [119.0495, 86.0], [123.045097, 251.0], [125.024399, 156.0], [134.036499, 13.0], [135.044693, 19.0], [145.029099, 24.0], [148.052704, 18.0], [149.025208, 16.0], [151.002502, 14.0], [161.021393, 10.0], [163.039505, 17.0], [167.035294, 925.0], [168.038498, 48.0], [173.060898, 22.0], [175.040894, 18.0], [179.035706, 74.0], [189.054596, 11.0], [191.047394, 11.0], [191.057495, 14.0], [191.068497, 10.0], [193.049606, 35.0], [235.061295, 32.0], [273.078308, 999.0], [274.081787, 125.0], [275.084595, 12.0], [435.131104, 62.0], [436.134705, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 402.0812 Da; putative annotation: N/A; putative formula: C17H14N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "614.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_E:scan:595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324706", "EXTRACTSCAN": "3167", "SCANS": "3167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-710893553ff5bf02d4aa"}, "peaks": [[79.956703, 58.0], [80.964699, 82.0], [132.045502, 21.0], [178.051102, 37.0], [212.002304, 999.0], [213.005096, 32.0], [413.04071, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EA025761 Dinoseb|2,4-dinitro-6-sec-butyl-phenol (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_mix500_neg_CE60:scan:4678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324707", "EXTRACTSCAN": "3168", "SCANS": "3168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-cdbcdb97a788dd532ad4"}, "peaks": [[50.110901, 17.0], [53.880699, 16.0], [54.677799, 18.0], [55.931198, 19.0], [63.584099, 16.0], [69.098, 18.0], [78.189796, 19.0], [84.8311, 17.0], [95.111198, 20.0], [134.024307, 21.0], [151.0392, 18.0], [151.076096, 110.0], [164.035507, 33.0], [164.047394, 27.0], [176.035202, 101.0], [177.043106, 36.0], [178.050903, 69.0], [179.071198, 85.0], [180.030304, 45.0], [192.066498, 306.0], [193.025299, 862.0], [194.045593, 999.0], [207.041, 173.0], [208.061096, 47.0], [209.019897, 64.0], [209.069199, 39.0], [210.028305, 33.0], [210.520996, 36.0], [221.056702, 44.0], [222.064606, 100.0], [239.0672, 556.0], [242.018005, 29.0], [264.144897, 19.0], [267.388489, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 248.1048 Da; putative annotation: N/A; putative formula: C14H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:8233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324708", "EXTRACTSCAN": "3169", "SCANS": "3169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9301000000-95df0b4c93d96eeadd1c"}, "peaks": [[52.181801, 37.0], [55.1786, 38.0], [55.253601, 39.0], [55.623001, 41.0], [56.0578, 36.0], [57.421398, 43.0], [59.013, 613.0], [59.014301, 53.0], [70.378998, 41.0], [71.0131, 348.0], [71.948799, 42.0], [76.737801, 45.0], [77.223, 41.0], [81.131104, 41.0], [85.689102, 38.0], [86.078598, 39.0], [87.4897, 37.0], [88.275803, 39.0], [89.023903, 999.0], [89.026398, 54.0], [89.637497, 43.0], [90.914597, 42.0], [95.050003, 46.0], [100.299698, 44.0], [101.0242, 80.0], [109.029099, 43.0], [113.024498, 121.0], [125.0243, 101.0], [131.035095, 136.0], [145.932404, 47.0], [149.045197, 289.0], [169.014297, 150.0], [189.019302, 64.0], [190.401001, 43.0], [203.035095, 54.0], [225.044693, 44.0], [279.679596, 56.0], [329.139587, 244.0], [330.144012, 63.0], [343.315002, 63.0], [347.241394, 49.0], [353.050293, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 60.0594 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.564000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:28M.N10:scan:16356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324709", "EXTRACTSCAN": "3170", "SCANS": "3170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-1090050000-ede099f1d85d3de9608f"}, "peaks": [[59.013302, 397.0], [237.222198, 474.0], [237.231598, 61.0], [254.247604, 236.0], [254.250793, 198.0], [255.229599, 186.0], [255.234497, 155.0], [255.239304, 59.0], [255.250702, 30.0], [263.238007, 234.0], [266.246307, 31.0], [266.251312, 31.0], [268.259613, 29.0], [268.264587, 47.0], [280.262909, 841.0], [280.281708, 47.0], [280.319305, 27.0], [281.26651, 48.0], [281.271606, 38.0], [296.257904, 161.0], [296.264893, 66.0], [488.475586, 62.0], [488.482391, 104.0], [488.493713, 39.0], [504.473602, 115.0], [504.47821, 113.0], [504.484985, 93.0], [504.489594, 52.0], [506.485413, 87.0], [506.49231, 187.0], [506.513, 32.0], [536.505188, 999.0], [536.526428, 46.0], [537.505371, 87.0], [537.51947, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 117.0793 Da; putative annotation: N/A; putative formula: C5H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D90_NEG:scan:1712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324710", "EXTRACTSCAN": "3171", "SCANS": "3171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3906000000-065813bb285e547c2257"}, "peaks": [[71.013298, 34.0], [75.008202, 43.0], [85.0289, 265.0], [87.008202, 33.0], [95.013298, 160.0], [99.008102, 91.0], [103.002998, 31.0], [113.023697, 748.0], [115.002998, 21.0], [117.018501, 42.0], [129.018799, 16.0], [150.055206, 422.0], [157.013397, 16.0], [175.023895, 200.0], [326.0867, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 868.5216 Da; putative annotation: N/A; putative formula: C41H68N14O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1047.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:12892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324711", "EXTRACTSCAN": "3172", "SCANS": "3172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kii-8923100000-f0397988c3065ea7f158"}, "peaks": [[54.440102, 94.0], [56.1021, 97.0], [57.523602, 101.0], [57.995602, 98.0], [59.013302, 620.0], [71.013397, 621.0], [74.340897, 99.0], [89.0242, 999.0], [100.452003, 121.0], [101.024399, 540.0], [105.607597, 110.0], [113.024498, 248.0], [119.035004, 273.0], [119.535004, 122.0], [125.0243, 167.0], [131.035095, 169.0], [133.178802, 122.0], [135.233398, 113.0], [143.035004, 159.0], [161.045502, 137.0], [171.1026, 234.0], [174.376297, 106.0], [179.055893, 201.0], [185.843002, 118.0], [211.133804, 225.0], [237.800095, 115.0], [293.212402, 477.0], [295.934692, 108.0], [327.21701, 915.0], [328.222107, 165.0], [335.317413, 111.0], [344.325714, 113.0], [404.513, 126.0], [411.149689, 132.0], [456.009613, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:6341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324712", "EXTRACTSCAN": "3173", "SCANS": "3173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9220000000-9e4abe292e3c076efb64"}, "peaks": [[59.013699, 14.0], [78.959099, 11.0], [79.957497, 14.0], [81.034698, 49.0], [83.0504, 999.0], [85.0177, 15.0], [96.960197, 43.0], [127.040199, 77.0], [135.006699, 13.0], [145.050797, 88.0], [178.992905, 30.0], [181.1604, 18.0], [198.998993, 58.0], [215.9776, 21.0], [219.005295, 17.0], [225.149796, 10.0], [239.012207, 13.0], [257.175995, 262.0], [259.170807, 11.0], [303.072113, 12.0], [303.126495, 11.0], [303.160004, 19.0], [303.196503, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 192.0343 Da; putative annotation: N/A; putative formula: C10H9O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:2660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324713", "EXTRACTSCAN": "3174", "SCANS": "3174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-ac8a1c6e1ca86ebb84d5"}, "peaks": [[78.960701, 23.0], [129.018204, 26.0], [143.050201, 18.0], [191.025604, 26.0], [211.004501, 60.0], [362.058685, 999.0], [554.249817, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 126.011 Da; putative annotation: N/A; putative formula: C2H2N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC4-0803-NEG:scan:3326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324714", "EXTRACTSCAN": "3175", "SCANS": "3175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0109000000-19dd391dcfa290779979"}, "peaks": [[78.956802, 34.0], [96.966797, 38.0], [124.990196, 127.0], [138.980103, 27.0], [211.000793, 50.0], [280.017914, 64.0], [300.895905, 53.0], [323.028107, 999.0], [449.13269, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 176.0488 Da; putative annotation: N/A; putative formula: C11H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC5-0803-NEG:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324715", "EXTRACTSCAN": "3176", "SCANS": "3176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-4690000000-25bcab4e32396c352a19"}, "peaks": [[78.956497, 142.0], [96.968597, 571.0], [114.018997, 85.0], [138.975998, 94.0], [168.9888, 104.0], [174.039795, 333.0], [175.043793, 386.0], [259.019592, 999.0], [260.026794, 427.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Quinic acid (delta mass: 148.0366 Da; putative annotation: N/A; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324716", "EXTRACTSCAN": "3177", "SCANS": "3177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-15578455cddd19de4081"}, "peaks": [[59.013199, 23.0], [71.013397, 18.0], [85.029099, 23.0], [87.008499, 10.0], [89.024101, 35.0], [93.034302, 10.0], [101.0243, 25.0], [113.024399, 15.0], [149.045395, 106.0], [173.045395, 14.0], [191.037003, 10.0], [191.056, 999.0], [192.059402, 79.0], [235.024704, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:10068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324717", "EXTRACTSCAN": "3178", "SCANS": "3178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-0962000000-f749851941e4a8869dfd"}, "peaks": [[50.581001, 17.0], [54.440899, 19.0], [55.3615, 18.0], [58.030701, 17.0], [62.877499, 20.0], [78.278702, 22.0], [95.333298, 19.0], [105.963501, 22.0], [107.674896, 20.0], [109.5513, 20.0], [112.051201, 20.0], [119.013901, 36.0], [119.724998, 20.0], [119.886002, 21.0], [122.027603, 24.0], [126.780701, 23.0], [135.008896, 55.0], [143.786102, 26.0], [147.008804, 434.0], [148.012405, 27.0], [149.060806, 977.0], [149.066895, 29.0], [150.064301, 86.0], [163.003693, 184.0], [163.076401, 120.0], [190.027206, 47.0], [200.599503, 22.0], [206.022202, 41.0], [207.102402, 36.0], [218.022293, 84.0], [219.0271, 25.0], [235.650604, 25.0], [245.009003, 57.0], [246.014008, 22.0], [260.924713, 29.0], [277.035614, 69.0], [288.998505, 31.0], [290.006805, 999.0], [290.023285, 38.0], [291.010101, 157.0], [305.030304, 74.0], [313.144501, 450.0], [314.148102, 68.0], [349.186707, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Biotin (delta mass: 488.177 Da; putative annotation: N/A; putative formula: C28H28N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_10:scan:2357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324718", "EXTRACTSCAN": "3179", "SCANS": "3179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190200000-c06344fdabb72a210834"}, "peaks": [[54.130901, 18.0], [70.016296, 16.0], [74.005699, 10.0], [122.0961, 16.0], [156.084702, 22.0], [165.1026, 11.0], [166.086502, 73.0], [199.091202, 22.0], [200.074799, 111.0], [209.093201, 12.0], [243.062393, 18.0], [243.080704, 999.0], [243.106705, 18.0], [273.202393, 10.0], [418.115692, 10.0], [476.231689, 10.0], [487.169403, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.0732 Da; putative annotation: N/A; putative formula: C14H12N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_6:scan:1728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324719", "EXTRACTSCAN": "3180", "SCANS": "3180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5910000000-19778c8b69ab850212c9"}, "peaks": [[51.9697, 19.0], [52.693802, 22.0], [59.010101, 505.0], [59.3302, 20.0], [71.009598, 291.0], [87.004097, 40.0], [89.019501, 566.0], [101.019302, 273.0], [110.055397, 25.0], [113.018799, 134.0], [119.029198, 282.0], [143.028503, 91.0], [153.049194, 307.0], [161.038803, 104.0], [179.048294, 999.0], [225.053101, 227.0], [255.149399, 32.0], [300.484314, 27.0], [307.148285, 26.0], [463.126709, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 316.9903 Da; putative annotation: N/A; putative formula: C9H11N5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:5108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324720", "EXTRACTSCAN": "3181", "SCANS": "3181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090100000-6177e888886a2be57cbc"}, "peaks": [[79.955803, 62.0], [80.963501, 85.0], [132.043594, 13.0], [142.937607, 13.0], [145.012405, 12.0], [172.022797, 10.0], [212.000305, 999.0], [213.003296, 36.0], [273.975708, 24.0], [446.990387, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 164.0029 Da; putative annotation: N/A; putative formula: C8H5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:3435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324721", "EXTRACTSCAN": "3182", "SCANS": "3182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0691000000-3203dcb0ce3ca1b7f52b"}, "peaks": [[59.012299, 21.0], [135.029404, 606.0], [136.033905, 85.0], [137.035095, 33.0], [157.011597, 34.0], [207.911102, 19.0], [220.041901, 15.0], [239.014404, 38.0], [267.071289, 999.0], [268.073395, 23.0], [298.951813, 42.0], [349.073212, 141.0], [371.054901, 13.0], [431.126709, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid (delta mass: 374.2081 Da; putative annotation: N/A; putative formula: C19H22N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_RC5_01_3163:scan:395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324722", "EXTRACTSCAN": "3183", "SCANS": "3183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0109000000-18d43694905cad714426"}, "peaks": [[120.057404, 17.0], [123.080498, 14.0], [141.091507, 25.0], [152.047897, 16.0], [175.112595, 71.0], [187.113495, 35.0], [219.103302, 13.0], [231.103302, 36.0], [329.214691, 34.0], [373.202789, 999.0], [374.207489, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Roquefortine C (delta mass: 389.1871 Da; putative annotation: N/A; putative formula: C18H31NO6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C8_GC8_01_3118:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324723", "EXTRACTSCAN": "3184", "SCANS": "3184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0619000000-bbf3d4be485a6a0fa9d1"}, "peaks": [[107.052299, 14.0], [123.017601, 62.0], [147.041595, 14.0], [149.023605, 23.0], [150.028198, 27.0], [161.042801, 14.0], [167.053207, 20.0], [177.055405, 21.0], [180.011307, 23.0], [183.047897, 15.0], [189.040894, 121.0], [190.023605, 20.0], [190.048798, 354.0], [191.055496, 91.0], [191.846603, 16.0], [192.067093, 43.0], [203.059097, 28.0], [204.031006, 29.0], [205.680298, 15.0], [207.061096, 48.0], [237.218597, 27.0], [246.078094, 12.0], [262.0784, 18.0], [318.101715, 15.0], [350.401886, 13.0], [350.539795, 11.0], [359.153015, 21.0], [387.558685, 17.0], [388.178589, 999.0], [389.181213, 193.0], [390.182312, 33.0], [391.182709, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3-Dicaffeoylquinic acid (delta mass: 516.1454 Da; putative annotation: N/A; putative formula: C26H28O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3146:scan:237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324724", "EXTRACTSCAN": "3185", "SCANS": "3185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0009080000-be855a010c5611d8b448"}, "peaks": [[135.044693, 15.0], [179.034607, 47.0], [191.053894, 19.0], [335.079895, 13.0], [353.087494, 999.0], [354.091888, 73.0], [515.120605, 986.0], [516.125671, 81.0], [1031.255127, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 79.8335 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.884000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:1915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324725", "EXTRACTSCAN": "3186", "SCANS": "3186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0900000000-c9b8985bbb9943511747"}, "peaks": [[79.955902, 30.0], [96.958801, 60.0], [116.927299, 249.0], [134.036102, 461.0], [137.023193, 84.0], [139.039505, 26.0], [149.059799, 271.0], [150.031403, 12.0], [178.026306, 575.0], [193.049896, 999.0], [272.883606, 25.0], [273.008392, 54.0], [273.170898, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N2-[2-(1H-Indol-3-yl)acetyl]-L-glutamine (delta mass: 303.1226 Da; putative annotation: N/A; putative formula: C16H21N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324726", "EXTRACTSCAN": "3187", "SCANS": "3187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0509000000-6ba16072f1e3f61761a8"}, "peaks": [[127.0513, 22.0], [145.061798, 571.0], [145.071396, 11.0], [156.045502, 47.0], [258.123505, 26.0], [284.104614, 45.0], [302.114807, 999.0], [605.245422, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Protocatechuic aldehyde - 40.0 eV (delta mass: 79.9558 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:1211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324727", "EXTRACTSCAN": "3188", "SCANS": "3188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-6323c6d8f7900b1502a1"}, "peaks": [[81.036003, 42.0], [91.025299, 50.0], [92.026901, 25.0], [93.033897, 25.0], [108.022903, 96.0], [109.0289, 21.0], [119.017998, 22.0], [119.049103, 68.0], [134.036499, 19.0], [135.043701, 96.0], [136.017197, 259.0], [137.024597, 999.0], [163.037292, 38.0], [199.098999, 28.0], [217.106796, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hydroferulic acid (delta mass: 196.0719 Da; putative annotation: N/A; putative formula: C4H13N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:5215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324728", "EXTRACTSCAN": "3189", "SCANS": "3189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-6331b76df79eb3687ab7"}, "peaks": [[119.050598, 30.0], [121.030701, 95.0], [123.046204, 11.0], [135.046204, 97.0], [136.054306, 315.0], [151.075897, 16.0], [177.055496, 12.0], [194.445206, 14.0], [195.066895, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324729", "EXTRACTSCAN": "3190", "SCANS": "3190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-3a7022ad333b6252d790"}, "peaks": [[59.0135, 47.0], [71.013702, 32.0], [72.992996, 72.0], [73.029297, 16.0], [89.024399, 65.0], [92.0625, 13.0], [92.927597, 19.0], [101.0243, 26.0], [102.956703, 18.0], [102.997498, 11.0], [103.003502, 58.0], [113.024399, 102.0], [131.034897, 66.0], [133.014603, 18.0], [140.980698, 14.0], [154.996307, 19.0], [157.014496, 14.0], [163.024994, 13.0], [175.024796, 27.0], [178.994095, 14.0], [192.973099, 113.0], [193.035294, 999.0], [261.024292, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 67.7322 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.894000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324730", "EXTRACTSCAN": "3191", "SCANS": "3191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi9-6930010000-80f62ef12db71be072c2"}, "peaks": [[58.989799, 21.0], [59.013802, 416.0], [59.015499, 20.0], [71.014, 340.0], [73.029602, 50.0], [87.009003, 171.0], [88.980202, 31.0], [89.024597, 846.0], [89.067802, 25.0], [91.939301, 18.0], [95.014099, 21.0], [97.029404, 18.0], [101.024597, 389.0], [101.028099, 27.0], [112.985802, 241.0], [113.024597, 253.0], [119.035202, 183.0], [125.024498, 35.0], [127.001404, 28.0], [128.045303, 18.0], [131.035202, 61.0], [139.001602, 20.0], [143.035202, 143.0], [149.045807, 35.0], [153.016998, 88.0], [156.030197, 17.0], [160.852203, 17.0], [161.045898, 177.0], [162.968399, 57.0], [165.017105, 50.0], [178.929703, 25.0], [179.056503, 999.0], [179.179901, 22.0], [179.187607, 20.0], [214.808807, 126.0], [221.067001, 479.0], [243.048798, 261.0], [252.936996, 69.0], [263.078796, 20.0], [273.059601, 47.0], [281.088196, 26.0], [298.94339, 23.0], [303.071014, 25.0], [320.92511, 46.0], [323.100006, 36.0], [341.109802, 34.0], [388.914215, 17.0], [503.121796, 30.0], [503.162415, 472.0], [525.142578, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 329.1604 Da; putative annotation: N/A; putative formula: C23H23NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324731", "EXTRACTSCAN": "3192", "SCANS": "3192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-0907001000-8ff5404ac816a8166ca5"}, "peaks": [[126.091003, 24.0], [130.085999, 82.0], [147.080307, 21.0], [149.095901, 999.0], [151.111298, 13.0], [177.091003, 31.0], [260.165497, 10.0], [262.181, 106.0], [306.17099, 956.0], [307.174011, 12.0], [635.331177, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 367.1416 Da; putative annotation: N/A; putative formula: C13H25N3O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A5:scan:1063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324732", "EXTRACTSCAN": "3193", "SCANS": "3193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9840000000-a7e971009d11c1d7954c"}, "peaks": [[59.0131, 554.0], [60.4771, 147.0], [60.5896, 153.0], [64.692299, 157.0], [69.359398, 164.0], [71.013199, 470.0], [82.517197, 173.0], [87.008598, 199.0], [89.024101, 999.0], [100.976303, 181.0], [101.024002, 305.0], [113.024597, 316.0], [119.035004, 451.0], [128.725403, 187.0], [150.813004, 216.0], [179.056107, 397.0], [189.092697, 661.0], [227.686401, 192.0], [253.973999, 196.0], [268.224213, 225.0], [295.134613, 767.0], [376.663086, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 375.0314 Da; putative annotation: N/A; putative formula: C19H9N3O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_159NEG:scan:5175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324733", "EXTRACTSCAN": "3194", "SCANS": "3194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900100000-b8a174dfeb1b98d0e6e1"}, "peaks": [[71.014198, 53.0], [72.993401, 54.0], [85.029999, 285.0], [89.024803, 26.0], [95.014397, 136.0], [99.009201, 10.0], [101.025002, 18.0], [103.004097, 14.0], [113.025101, 999.0], [115.004402, 66.0], [129.019897, 16.0], [131.035904, 26.0], [133.015198, 79.0], [150.039398, 60.0], [152.028198, 63.0], [157.015198, 32.0], [175.026001, 540.0], [193.036697, 29.0], [262.048401, 174.0], [482.071899, 365.0], [550.06012, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Farrerol (delta mass: 294.0962 Da; putative annotation: N/A; putative formula: C22H15O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:1097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324734", "EXTRACTSCAN": "3195", "SCANS": "3195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1590000000-c0fb06703f525c5aa299"}, "peaks": [[56.571098, 15.0], [56.968498, 14.0], [68.150101, 20.0], [71.012398, 19.0], [78.847702, 17.0], [90.983101, 17.0], [93.033096, 31.0], [114.771599, 17.0], [119.048698, 96.0], [124.936302, 18.0], [125.024002, 23.0], [132.964798, 16.0], [135.0439, 58.0], [153.057098, 22.0], [174.955002, 70.0], [179.008301, 22.0], [179.034302, 291.0], [197.044907, 22.0], [205.050003, 32.0], [246.913101, 25.0], [252.915207, 33.0], [257.006805, 18.0], [299.092499, 999.0], [314.043213, 23.0], [325.367889, 19.0], [593.188477, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RHAMNOSE (delta mass: 752.3986 Da; putative annotation: N/A; putative formula: C39H60O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "915.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:4631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324735", "EXTRACTSCAN": "3196", "SCANS": "3196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8910000000-c0d2bd6e81cf70efa177"}, "peaks": [[51.058399, 23.0], [52.355, 24.0], [59.012402, 999.0], [60.985699, 27.0], [71.012299, 118.0], [73.028, 77.0], [85.028099, 82.0], [87.007401, 62.0], [89.023102, 169.0], [99.454201, 30.0], [101.023003, 334.0], [103.038597, 131.0], [112.984299, 131.0], [113.023102, 36.0], [113.434898, 35.0], [115.038803, 57.0], [119.033997, 80.0], [125.023003, 93.0], [127.038696, 114.0], [131.033905, 46.0], [143.033798, 118.0], [145.049606, 103.0], [145.188293, 33.0], [163.059998, 315.0], [173.061005, 29.0], [205.070801, 225.0], [219.791306, 32.0], [247.082199, 57.0], [463.617889, 37.0], [497.321503, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-(3-methylbut-2-enyl)benzoic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_16:scan:2422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324736", "EXTRACTSCAN": "3197", "SCANS": "3197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0409000000-6a79f9bfd2ca8b67ce44"}, "peaks": [[83.048698, 19.0], [120.056602, 31.0], [123.080002, 90.0], [141.090805, 49.0], [146.960297, 16.0], [174.955002, 87.0], [175.111801, 176.0], [187.112, 104.0], [219.103195, 29.0], [231.1017, 63.0], [304.913208, 34.0], [311.201202, 25.0], [329.212311, 63.0], [373.201904, 999.0], [395.181702, 10.0], [413.191315, 11.0], [441.189514, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324737", "EXTRACTSCAN": "3198", "SCANS": "3198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9605200000-68e8ee4faef848a42f3f"}, "peaks": [[55.017399, 12.0], [57.033199, 16.0], [59.012199, 480.0], [71.012299, 372.0], [72.991898, 15.0], [73.028, 59.0], [83.012398, 39.0], [85.028, 93.0], [87.0075, 19.0], [89.022903, 363.0], [95.012299, 36.0], [99.007599, 22.0], [101.023003, 422.0], [106.040901, 15.0], [113.023003, 183.0], [119.033699, 151.0], [121.064499, 29.0], [131.0336, 17.0], [143.0336, 13.0], [147.080399, 62.0], [149.047104, 11.0], [149.059601, 163.0], [152.010696, 10.0], [161.024002, 13.0], [161.044205, 10.0], [163.075699, 22.0], [179.056503, 11.0], [297.148895, 107.0], [315.051788, 15.0], [315.160187, 999.0], [477.101715, 19.0], [477.212708, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde (delta mass: 424.1415 Da; putative annotation: N/A; putative formula: C28H25PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:4523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324738", "EXTRACTSCAN": "3199", "SCANS": "3199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0030900000-a5c0f533695cfed372b4"}, "peaks": [[197.000504, 12.0], [209.000397, 96.0], [228.078705, 36.0], [264.055695, 179.0], [265.063599, 43.0], [319.110413, 56.0], [401.152405, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 72.0904 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324739", "EXTRACTSCAN": "3200", "SCANS": "3200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0090000000-276c4ea61830b908a2aa"}, "peaks": [[148.955704, 52.0], [157.052002, 16.0], [158.060196, 45.0], [213.029999, 999.0], [227.045807, 44.0], [228.053696, 553.0], [241.134705, 18.0], [242.118393, 16.0], [268.098785, 11.0], [285.124298, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 569.2183 Da; putative annotation: N/A; putative formula: C20H35N5O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:QC7:scan:5597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324740", "EXTRACTSCAN": "3201", "SCANS": "3201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3390000000-627af7b2915c1005d907"}, "peaks": [[57.032799, 21.0], [84.019997, 14.0], [85.027702, 374.0], [86.031097, 58.0], [87.031998, 12.0], [96.958504, 12.0], [129.017807, 35.0], [133.012497, 16.0], [147.028305, 32.0], [191.018494, 281.0], [191.035904, 13.0], [192.021606, 65.0], [193.022705, 28.0], [209.029099, 999.0], [210.032501, 243.0], [211.033401, 65.0], [212.037994, 15.0], [307.122009, 29.0], [308.124908, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 269.1115 Da; putative annotation: N/A; putative formula: C12H20N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_cell_14_MSMS:scan:2008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324741", "EXTRACTSCAN": "3202", "SCANS": "3202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9200000000-155e09b828091dd986d7"}, "peaks": [[58.005699, 70.0], [59.011002, 52.0], [59.013699, 999.0], [71.013901, 466.0], [72.008904, 241.0], [72.992996, 80.0], [74.024902, 737.0], [75.504799, 43.0], [77.0299, 39.0], [84.726799, 46.0], [89.024597, 327.0], [90.8908, 79.0], [90.895798, 85.0], [90.901802, 42.0], [101.0242, 89.0], [118.051003, 423.0], [131.035904, 46.0], [149.045898, 49.0], [149.177902, 51.0], [171.274094, 42.0], [190.389999, 44.0], [251.310699, 46.0], [254.451599, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324742", "EXTRACTSCAN": "3203", "SCANS": "3203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-7910000000-32387a267f1e9252d533"}, "peaks": [[55.017502, 45.0], [57.0331, 81.0], [59.012501, 571.0], [60.000599, 29.0], [61.182999, 32.0], [66.0886, 31.0], [71.012299, 349.0], [72.9916, 69.0], [73.027901, 46.0], [75.007202, 226.0], [83.0121, 45.0], [85.028, 662.0], [87.007301, 183.0], [89.023003, 141.0], [91.625504, 37.0], [95.012299, 198.0], [99.007202, 236.0], [111.0075, 53.0], [113.023003, 514.0], [115.002197, 76.0], [117.017799, 126.0], [119.048798, 242.0], [121.064499, 265.0], [129.018097, 59.0], [135.0439, 77.0], [150.030899, 667.0], [165.054703, 999.0], [167.424698, 44.0], [175.023895, 77.0], [179.056305, 87.0], [199.075806, 175.0], [199.549103, 43.0], [219.763504, 36.0], [243.065506, 149.0], [261.077515, 199.0], [289.736603, 36.0], [341.032104, 96.0], [341.0867, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 143.037 Da; putative annotation: N/A; putative formula: C9H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:3600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324743", "EXTRACTSCAN": "3204", "SCANS": "3204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9700000000-40376f82d98e2cdff503"}, "peaks": [[51.408798, 68.0], [53.255299, 68.0], [59.012501, 758.0], [69.9673, 89.0], [71.012497, 425.0], [72.991699, 775.0], [73.028, 304.0], [78.822098, 78.0], [82.719902, 96.0], [85.027901, 541.0], [89.023003, 291.0], [95.012398, 134.0], [101.023102, 219.0], [101.841103, 83.0], [103.002197, 322.0], [109.965401, 86.0], [112.663803, 94.0], [113.022903, 999.0], [116.049301, 356.0], [131.033905, 170.0], [161.022903, 108.0], [193.034897, 545.0], [302.510986, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-.alpha.-D-glucopyranoside (delta mass: 472.1781 Da; putative annotation: N/A; putative formula: C23H28N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8201:scan:269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324744", "EXTRACTSCAN": "3205", "SCANS": "3205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-0906800000-13f95d95125975f34dca"}, "peaks": [[71.014999, 23.0], [83.011902, 14.0], [87.007202, 23.0], [89.022102, 10.0], [101.0242, 42.0], [101.060097, 917.0], [113.027901, 53.0], [119.037102, 20.0], [124.042702, 16.0], [125.024399, 28.0], [143.035995, 101.0], [161.042297, 40.0], [164.006393, 20.0], [167.027802, 16.0], [179.054901, 73.0], [206.835907, 10.0], [215.066498, 12.0], [246.973297, 10.0], [323.098907, 878.0], [324.098114, 36.0], [341.118805, 27.0], [425.16571, 999.0], [426.169189, 60.0], [471.173706, 214.0], [472.180603, 15.0], [895.302002, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 560.1758 Da; putative annotation: N/A; putative formula: C26H40O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "764.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8218:scan:466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324745", "EXTRACTSCAN": "3206", "SCANS": "3206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0950000000-0247068545a12bdd53e2"}, "peaks": [[139.0392, 13.0], [141.072601, 15.0], [145.054199, 125.0], [151.039398, 21.0], [153.058701, 17.0], [157.704193, 16.0], [158.075806, 19.0], [159.736603, 14.0], [160.076706, 999.0], [161.077499, 31.0], [162.057495, 18.0], [163.038498, 18.0], [163.078003, 13.0], [173.028595, 19.0], [174.964706, 17.0], [177.041901, 16.0], [178.089005, 171.0], [187.054901, 20.0], [198.082199, 16.0], [203.085297, 22.0], [204.068405, 646.0], [217.054596, 88.0], [221.486694, 13.0], [222.073593, 16.0], [231.047806, 20.0], [231.062103, 20.0], [240.966797, 22.0], [241.010895, 18.0], [244.928299, 18.0], [255.069702, 26.0], [259.058899, 21.0], [273.075287, 17.0], [277.078796, 17.0], [291.0849, 21.0], [303.09021, 13.0], [350.001587, 14.0], [351.103485, 30.0], [369.119598, 29.0], [393.123505, 21.0], [406.992889, 24.0], [417.242706, 16.0], [418.008087, 13.0], [420.133606, 13.0], [453.136414, 27.0], [454.976105, 23.0], [492.935699, 13.0], [528.864807, 15.0], [658.228577, 14.0], [718.252014, 110.0], [719.226318, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Allantoic acid (delta mass: 82.0032 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:5283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324746", "EXTRACTSCAN": "3207", "SCANS": "3207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2910000000-4c4a3fcef9b988f0e6d7"}, "peaks": [[72.008598, 58.0], [89.035301, 395.0], [115.014801, 60.0], [132.041397, 999.0], [156.023102, 22.0], [158.020798, 12.0], [175.047104, 419.0], [197.017807, 17.0], [257.045288, 151.0], [257.115204, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 298.0637 Da; putative annotation: N/A; putative formula: C13H10N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:4244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324747", "EXTRACTSCAN": "3208", "SCANS": "3208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9607000000-6800c117bbfd4229f827"}, "peaks": [[58.005199, 42.0], [59.013199, 307.0], [67.453796, 29.0], [69.8741, 31.0], [71.013397, 533.0], [72.9925, 73.0], [78.649803, 32.0], [85.028999, 96.0], [89.0242, 527.0], [95.0131, 57.0], [101.0243, 266.0], [113.024597, 167.0], [119.035103, 185.0], [151.004105, 36.0], [151.061401, 246.0], [161.045105, 54.0], [173.042099, 41.0], [179.056305, 297.0], [301.034393, 155.0], [313.113892, 999.0], [335.095612, 263.0], [417.099213, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3-Phenyllactic acid (delta mass: 196.0563 Da; putative annotation: N/A; putative formula: C10H12O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL45:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324748", "EXTRACTSCAN": "3209", "SCANS": "3209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0900000000-8ea3b25d1a0f6f1998b0"}, "peaks": [[68.997597, 22.0], [72.994499, 38.0], [91.054298, 11.0], [103.054604, 116.0], [112.983902, 25.0], [119.049896, 101.0], [120.053299, 49.0], [138.0298, 28.0], [147.045105, 601.0], [165.055206, 999.0], [207.027298, 26.0], [239.149399, 14.0], [257.161285, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-tryptophan (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S6p:scan:3167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324749", "EXTRACTSCAN": "3210", "SCANS": "3210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2190000000-58b54a119e9b7276f526"}, "peaks": [[58.0284, 34.0], [59.012299, 21.0], [70.028297, 55.0], [74.023201, 223.0], [85.027901, 22.0], [98.0233, 41.0], [116.033997, 104.0], [116.049004, 54.0], [142.065094, 15.0], [159.092194, 15.0], [201.102203, 27.0], [203.081894, 408.0], [204.0849, 18.0], [244.9617, 13.0], [245.093002, 999.0], [245.209793, 15.0], [246.096207, 48.0], [289.165985, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bio2_000792 CollisionEnergy:102040 (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324750", "EXTRACTSCAN": "3211", "SCANS": "3211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-1931000000-579ae3602bbf2db2701f"}, "peaks": [[59.7047, 31.0], [60.0466, 27.0], [66.721703, 32.0], [75.8293, 29.0], [78.2883, 30.0], [79.955902, 97.0], [87.1679, 32.0], [96.9589, 53.0], [134.036102, 314.0], [137.730194, 34.0], [143.770798, 32.0], [149.059906, 999.0], [150.062195, 40.0], [158.036804, 105.0], [173.060196, 548.0], [174.955704, 134.0], [175.040207, 68.0], [217.0504, 656.0], [266.995697, 105.0], [281.010712, 67.0], [305.301086, 36.0], [367.116302, 231.0], [447.236908, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 679.5745 Da; putative annotation: N/A; putative formula: C41H77NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "768.599000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:11382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324751", "EXTRACTSCAN": "3212", "SCANS": "3212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9300010100-4cc585c8db210666438e"}, "peaks": [[55.017601, 14.0], [57.033298, 19.0], [58.0047, 33.0], [59.012501, 999.0], [65.394897, 20.0], [67.395897, 10.0], [71.012497, 522.0], [72.991699, 55.0], [73.028099, 13.0], [83.012604, 28.0], [84.0205, 12.0], [85.028198, 87.0], [85.402702, 19.0], [87.0075, 28.0], [89.023102, 340.0], [95.012497, 40.0], [96.781403, 16.0], [101.023102, 267.0], [113.023003, 156.0], [119.033501, 185.0], [131.033798, 23.0], [143.033295, 38.0], [149.044296, 11.0], [161.044098, 31.0], [179.054794, 69.0], [278.24939, 18.0], [281.285187, 92.0], [309.27829, 16.0], [327.290802, 43.0], [352.320496, 34.0], [588.536316, 422.0], [589.539612, 15.0], [606.546814, 174.0], [768.599426, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 89.0707 Da; putative annotation: N/A; putative formula: CH7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:4689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324752", "EXTRACTSCAN": "3213", "SCANS": "3213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9111000000-d8a18ec3c7104e37b680"}, "peaks": [[58.005299, 23.0], [59.010399, 10.0], [59.013199, 175.0], [71.013397, 244.0], [72.016701, 22.0], [72.992699, 47.0], [85.029099, 42.0], [87.008499, 999.0], [88.003601, 23.0], [88.011902, 260.0], [88.040199, 62.0], [89.0242, 268.0], [90.027802, 21.0], [95.013802, 24.0], [99.045303, 20.0], [101.024498, 102.0], [102.027802, 12.0], [113.024399, 72.0], [119.035004, 89.0], [120.0383, 17.0], [143.035507, 16.0], [144.038193, 10.0], [161.045502, 21.0], [161.133606, 17.0], [162.136597, 20.0], [179.056396, 83.0], [205.123306, 57.0], [206.126801, 104.0], [249.113297, 55.0], [250.116699, 137.0], [250.140793, 14.0], [341.108887, 339.0], [342.113007, 40.0], [430.179413, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 433.1737 Da; putative annotation: N/A; putative formula: C22H27NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_D11:scan:965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324753", "EXTRACTSCAN": "3214", "SCANS": "3214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9600000000-81b1662aa7c21934ac65"}, "peaks": [[53.017399, 33.0], [54.606998, 29.0], [59.013199, 542.0], [61.940201, 35.0], [61.987598, 99.0], [68.5028, 28.0], [71.013298, 389.0], [77.401001, 30.0], [85.028999, 34.0], [86.970299, 31.0], [89.0242, 999.0], [101.024399, 311.0], [108.809303, 39.0], [113.024597, 255.0], [119.035301, 322.0], [122.208702, 35.0], [131.035004, 42.0], [140.292999, 40.0], [143.035202, 102.0], [149.045395, 39.0], [161.045303, 56.0], [162.243607, 38.0], [179.056503, 221.0], [195.065903, 45.0], [231.128403, 40.0], [320.434204, 40.0], [324.490204, 36.0], [439.744904, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 162.0599 Da; putative annotation: N/A; putative formula: C10H11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060101:scan:718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324754", "EXTRACTSCAN": "3215", "SCANS": "3215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-df67df19964df8dbd7f8"}, "peaks": [[131.496704, 12.0], [134.037399, 27.0], [149.060898, 15.0], [175.039993, 96.0], [178.027298, 14.0], [193.050705, 999.0], [217.050598, 131.0], [235.061096, 25.0], [265.071686, 10.0], [295.082306, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-indol-4-ol (delta mass: 27.9945 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-08-ESIneg_01_30831:scan:2282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324755", "EXTRACTSCAN": "3216", "SCANS": "3216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-651f37d2ccde33592688"}, "peaks": [[104.050598, 448.0], [130.212097, 141.0], [130.349106, 275.0], [131.039093, 442.0], [131.107101, 166.0], [132.045502, 999.0], [132.135605, 134.0], [132.485306, 147.0], [133.044693, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 120.0208 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324756", "EXTRACTSCAN": "3217", "SCANS": "3217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tr-5900000000-5fdaf7d19f08e0539cdc"}, "peaks": [[71.014603, 653.0], [73.029297, 413.0], [83.005203, 133.0], [85.031502, 340.0], [87.005402, 127.0], [89.022903, 733.0], [89.062897, 93.0], [101.024498, 333.0], [107.049896, 186.0], [109.137299, 107.0], [112.969902, 153.0], [113.024498, 246.0], [113.188797, 380.0], [119.036499, 273.0], [119.128304, 233.0], [119.2481, 226.0], [119.470001, 293.0], [137.018906, 213.0], [137.275696, 147.0], [138.029495, 266.0], [179.035294, 999.0], [179.056595, 233.0], [180.201904, 100.0], [299.077209, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Hydroxyphenyllactic acid (delta mass: 67.9888 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:5713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324757", "EXTRACTSCAN": "3218", "SCANS": "3218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-9d2a29a94ac9be338024"}, "peaks": [[72.992897, 112.0], [75.836403, 24.0], [100.399002, 27.0], [100.933296, 77.0], [119.050201, 275.0], [121.029503, 150.0], [121.038399, 28.0], [135.045197, 435.0], [141.975906, 35.0], [163.040298, 543.0], [180.913498, 35.0], [181.051102, 999.0], [203.017197, 36.0], [203.035599, 59.0], [221.031006, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 143.9006 Da; putative annotation: N/A; putative formula: O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.977000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089834:MS30_20190912_Patric_08:scan:568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324758", "EXTRACTSCAN": "3219", "SCANS": "3219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1549000000-626a88f9607e5e9d6feb"}, "peaks": [[51.608398, 16.0], [52.262001, 15.0], [64.581596, 17.0], [68.455299, 15.0], [68.517303, 60.0], [69.0467, 15.0], [72.864304, 15.0], [75.184898, 14.0], [101.005699, 15.0], [109.294701, 16.0], [114.066803, 14.0], [128.033905, 78.0], [143.0448, 120.0], [144.908493, 202.0], [146.045303, 21.0], [160.0065, 90.0], [169.0616, 18.0], [171.682098, 18.0], [177.033096, 32.0], [179.045105, 105.0], [203.049606, 21.0], [210.087708, 31.0], [254.078201, 154.0], [272.088715, 247.0], [287.096588, 18.0], [288.065613, 96.0], [291.965088, 20.0], [293.106415, 18.0], [304.059906, 75.0], [306.076294, 999.0], [332.278015, 15.0], [364.5354, 16.0], [370.01889, 21.0], [386.033386, 21.0], [418.692902, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 617.6571 Da; putative annotation: N/A; putative formula: C41H83N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.708000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P54:scan:16898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324759", "EXTRACTSCAN": "3220", "SCANS": "3220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0100000900-97c78988dcc304e0ec3d"}, "peaks": [[151.037292, 966.0], [232.021393, 83.0], [329.811615, 83.0], [453.377289, 83.0], [455.321411, 429.0], [484.017792, 83.0], [537.773315, 83.0], [613.441406, 83.0], [613.614624, 83.0], [739.687378, 479.0], [740.6427, 239.0], [740.672974, 603.0], [740.69458, 421.0], [740.69458, 528.0], [740.698975, 751.0], [740.698975, 999.0], [740.703308, 182.0], [740.707581, 446.0], [740.737915, 272.0], [741.590088, 372.0], [741.66803, 347.0], [741.685303, 561.0], [741.689575, 512.0], [741.711304, 553.0], [742.40387, 215.0], [742.815186, 586.0], [786.678711, 487.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 557.4308 Da; putative annotation: N/A; putative formula: C32H55N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097034_n:scan:2518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324760", "EXTRACTSCAN": "3221", "SCANS": "3221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9301201000-32e5274d67f5974792c8"}, "peaks": [[59.012402, 844.0], [61.987202, 120.0], [63.815399, 123.0], [68.743599, 145.0], [71.012398, 471.0], [78.957298, 144.0], [79.964302, 135.0], [83.011703, 137.0], [84.716103, 153.0], [86.665901, 163.0], [89.0149, 156.0], [89.022797, 999.0], [89.812401, 131.0], [101.022797, 500.0], [113.023102, 178.0], [115.511299, 155.0], [119.0336, 258.0], [179.054504, 255.0], [223.130096, 152.0], [225.825104, 153.0], [309.317108, 182.0], [333.005402, 162.0], [373.839294, 163.0], [410.362915, 758.0], [465.185913, 164.0], [475.605988, 150.0], [528.454773, 167.0], [560.025024, 190.0], [690.479919, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-HYDROXYPHENYLACETATE (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC3_1:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324761", "EXTRACTSCAN": "3222", "SCANS": "3222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgi-2930000000-916b0d3328a8087a7963"}, "peaks": [[65.039497, 16.0], [77.039803, 10.0], [79.055496, 27.0], [79.957603, 127.0], [80.9655, 30.0], [81.035004, 13.0], [93.0354, 111.0], [95.051003, 83.0], [95.953102, 63.0], [96.961098, 12.0], [106.043503, 57.0], [107.051498, 720.0], [108.022797, 18.0], [121.030701, 18.0], [123.046501, 102.0], [151.041199, 999.0], [187.007904, 24.0], [230.997299, 655.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 167.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S063:scan:9904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324762", "EXTRACTSCAN": "3223", "SCANS": "3223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0907000000-821251c2c03ad5c59761"}, "peaks": [[107.013901, 11.0], [113.0252, 66.0], [121.0662, 46.0], [134.040695, 60.0], [134.059097, 30.0], [144.045395, 37.0], [163.037094, 125.0], [167.036804, 67.0], [177.014206, 28.0], [178.048904, 999.0], [179.053299, 125.0], [179.971893, 28.0], [182.051407, 70.0], [259.059601, 50.0], [339.021393, 134.0], [339.070404, 321.0], [340.121307, 38.0], [341.091309, 57.0], [341.121307, 19.0], [343.060211, 19.0], [343.071991, 124.0], [343.109711, 380.0], [344.060486, 96.0], [344.10379, 77.0], [344.119507, 19.0], [345.040009, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 580.1444 Da; putative annotation: N/A; putative formula: C28H36O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:QC3:scan:5528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324763", "EXTRACTSCAN": "3224", "SCANS": "3224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9640000000-19a39f4a3ba25c189617"}, "peaks": [[57.0331, 55.0], [59.012299, 21.0], [71.012299, 16.0], [72.9916, 11.0], [78.957298, 18.0], [83.0121, 15.0], [84.020103, 38.0], [85.022598, 26.0], [85.028, 999.0], [92.108101, 19.0], [103.002098, 10.0], [115.002296, 14.0], [129.018295, 110.0], [133.012894, 15.0], [134.035995, 14.0], [147.028503, 120.0], [173.008804, 24.0], [177.122406, 12.0], [191.018799, 518.0], [193.049896, 16.0], [209.009598, 21.0], [209.029602, 482.0], [210.3237, 12.0], [223.044998, 22.0], [283.570801, 11.0], [300.027496, 19.0], [301.035187, 26.0], [385.07901, 42.0], [456.674286, 12.0], [491.364502, 11.0], [609.147583, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 44.8622 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.882000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_50_3-neg:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324764", "EXTRACTSCAN": "3225", "SCANS": "3225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-551ff3b23abf94617881"}, "peaks": [[94.227798, 39.0], [95.169098, 120.0], [97.0242, 183.0], [107.035301, 143.0], [107.970299, 130.0], [117.1642, 250.0], [118.327698, 233.0], [119.036598, 88.0], [120.867996, 59.0], [134.0392, 30.0], [135.0186, 999.0], [135.909195, 708.0], [138.011002, 212.0], [141.956894, 89.0], [150.111603, 151.0], [151.272003, 258.0], [151.970306, 420.0], [153.033905, 70.0], [157.011902, 28.0], [161.0811, 127.0], [162.955597, 380.0], [179.970993, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 262.0815 Da; putative annotation: N/A; putative formula: C10H10N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8368:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324765", "EXTRACTSCAN": "3226", "SCANS": "3226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-5f03c5ec6a41e29c69e3"}, "peaks": [[88.935204, 11.0], [89.5121, 12.0], [109.0271, 22.0], [158.216202, 36.0], [193.069504, 41.0], [195.094498, 258.0], [198.043793, 16.0], [212.0634, 28.0], [221.0728, 67.0], [239.082504, 999.0], [260.922607, 11.0], [261.069489, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 256.1308 Da; putative annotation: N/A; putative formula: C13H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324766", "EXTRACTSCAN": "3227", "SCANS": "3227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9402000000-fb3c1258e86ee3d23e0f"}, "peaks": [[58.0047, 36.0], [59.012501, 999.0], [61.7957, 13.0], [62.047699, 16.0], [69.695198, 61.0], [71.012497, 524.0], [71.015503, 12.0], [72.991798, 47.0], [73.028198, 27.0], [83.012497, 28.0], [85.028099, 95.0], [87.007202, 23.0], [89.023102, 344.0], [95.012398, 36.0], [96.778099, 29.0], [101.023102, 325.0], [108.020897, 15.0], [109.028099, 23.0], [113.022903, 172.0], [119.033401, 224.0], [121.028099, 18.0], [124.014297, 19.0], [131.0336, 29.0], [143.0336, 26.0], [146.364807, 15.0], [149.043503, 30.0], [161.044693, 25.0], [163.039307, 18.0], [165.0905, 15.0], [177.055099, 14.0], [179.054504, 33.0], [188.217499, 15.0], [197.029694, 13.0], [209.1194, 14.0], [211.038803, 19.0], [227.035004, 25.0], [228.042496, 20.0], [243.066299, 24.0], [257.046906, 17.0], [260.785706, 14.0], [271.023804, 17.0], [275.084686, 13.0], [315.088287, 19.0], [328.831512, 18.0], [345.060303, 48.0], [345.096802, 112.0], [345.157715, 321.0], [345.227814, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 284.0876 Da; putative annotation: N/A; putative formula: C9H22N2O2P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324767", "EXTRACTSCAN": "3228", "SCANS": "3228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-a45f8531a22b5e2e6a35"}, "peaks": [[55.301899, 18.0], [57.721802, 18.0], [58.130001, 15.0], [59.013302, 317.0], [61.9879, 47.0], [75.515503, 19.0], [77.669701, 19.0], [78.958702, 27.0], [84.962502, 16.0], [92.040199, 36.0], [92.044899, 24.0], [99.926003, 41.0], [100.077003, 40.0], [114.044403, 34.0], [116.060204, 30.0], [126.040901, 107.0], [129.051697, 25.0], [131.067902, 21.0], [144.041306, 31.0], [144.052994, 999.0], [145.057007, 41.0], [150.8936, 21.0], [189.125198, 21.0], [193.968796, 31.0], [216.014801, 24.0], [229.339096, 18.0], [257.15799, 18.0], [257.248993, 20.0], [296.385406, 21.0], [351.087494, 31.0], [379.041199, 19.0], [390.782196, 21.0], [408.406189, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 350.1739 Da; putative annotation: N/A; putative formula: C20H30OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324768", "EXTRACTSCAN": "3229", "SCANS": "3229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074u-9420010000-154039e5bf9b929e8633"}, "peaks": [[55.018002, 105.0], [57.033699, 155.0], [59.010201, 40.0], [59.013, 848.0], [61.987499, 102.0], [68.994698, 39.0], [68.997902, 34.0], [69.033798, 62.0], [71.013199, 818.0], [72.992401, 874.0], [73.0289, 266.0], [75.008102, 759.0], [79.769402, 27.0], [83.013397, 104.0], [85.0242, 41.0], [85.029099, 999.0], [87.008301, 191.0], [89.023903, 277.0], [92.084099, 48.0], [95.013496, 134.0], [96.959702, 40.0], [97.029099, 162.0], [99.008301, 201.0], [101.0243, 268.0], [103.003601, 249.0], [112.985703, 45.0], [113.024498, 952.0], [115.003799, 40.0], [117.019402, 51.0], [125.024399, 216.0], [129.019394, 46.0], [131.034805, 113.0], [131.989594, 25.0], [133.014297, 61.0], [157.014603, 40.0], [161.021194, 23.0], [175.025101, 129.0], [193.0354, 610.0], [217.034897, 28.0], [235.046005, 688.0], [236.051697, 33.0], [265.056885, 215.0], [272.843506, 26.0], [295.067108, 528.0], [319.068787, 38.0], [337.077087, 308.0], [338.084686, 32.0], [525.196899, 38.0], [543.207825, 994.0], [543.279419, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 43.9866 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_17_EMR_04_46_AB_Hilic_neg-EMR_04_46_AB:scan:864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324769", "EXTRACTSCAN": "3230", "SCANS": "3230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-0930000000-99ae35c7196e903b4e66"}, "peaks": [[42.003201, 17.0], [43.000801, 212.0], [99.006104, 27.0], [99.923599, 27.0], [113.002602, 57.0], [115.019997, 290.0], [125.9347, 106.0], [126.053902, 364.0], [131.017502, 124.0], [141.928406, 193.0], [143.015701, 387.0], [159.894501, 68.0], [170.025497, 999.0], [170.045395, 106.0], [214.012497, 686.0], [214.043396, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 34.9691 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:10839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324770", "EXTRACTSCAN": "3231", "SCANS": "3231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08n9-6769000000-f47b55fa58ed71f379cc"}, "peaks": [[83.047302, 11.0], [83.050003, 659.0], [84.053299, 20.0], [93.034401, 107.0], [109.029503, 77.0], [121.029503, 578.0], [122.032997, 21.0], [125.024498, 15.0], [169.014206, 38.0], [183.138794, 70.0], [184.142395, 11.0], [189.091904, 160.0], [190.095398, 16.0], [205.086899, 759.0], [206.090103, 42.0], [211.024796, 12.0], [217.087097, 19.0], [232.030502, 14.0], [311.128693, 999.0], [312.132202, 118.0], [324.102814, 14.0], [337.092499, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Asparagine (delta mass: 383.1422 Da; putative annotation: N/A; putative formula: C27H17N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:5129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324771", "EXTRACTSCAN": "3232", "SCANS": "3232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1900000000-b0e0b1c23de2443a5dff"}, "peaks": [[70.029404, 68.0], [71.024597, 35.0], [72.008598, 36.0], [86.024498, 13.0], [95.025002, 73.0], [111.019997, 33.0], [113.035698, 341.0], [114.019699, 349.0], [131.046295, 999.0], [382.135498, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Arabitol (delta mass: 178.0999 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01003_149-1:scan:1223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324772", "EXTRACTSCAN": "3233", "SCANS": "3233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-80abf0e14bcdb3c448cd"}, "peaks": [[54.345299, 10.0], [59.012501, 54.0], [59.847301, 41.0], [71.012299, 90.0], [81.414299, 11.0], [85.028198, 20.0], [89.023003, 64.0], [90.932098, 15.0], [101.023102, 113.0], [103.038902, 12.0], [119.033501, 11.0], [131.034393, 19.0], [133.0495, 51.0], [138.905594, 25.0], [146.921906, 12.0], [148.053101, 12.0], [151.060104, 999.0], [151.111801, 294.0], [177.091293, 462.0], [179.070496, 11.0], [195.102005, 146.0], [201.112503, 20.0], [211.133698, 15.0], [249.077103, 18.0], [288.989105, 13.0], [329.067596, 15.0], [329.2341, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 474.3353 Da; putative annotation: N/A; putative formula: C30H50S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324773", "EXTRACTSCAN": "3234", "SCANS": "3234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9521001000-e3b7ab05092227293093"}, "peaks": [[57.033501, 100.0], [59.012798, 960.0], [68.994698, 90.0], [71.012802, 607.0], [72.992203, 154.0], [73.028397, 69.0], [83.049004, 44.0], [85.028397, 146.0], [87.007301, 113.0], [89.0233, 999.0], [90.026703, 43.0], [95.049301, 52.0], [99.007698, 57.0], [101.023201, 455.0], [102.027397, 52.0], [109.028198, 72.0], [111.044601, 41.0], [112.984398, 91.0], [113.0233, 325.0], [115.038597, 48.0], [119.033897, 476.0], [125.023399, 46.0], [125.096199, 55.0], [131.033798, 56.0], [143.033798, 102.0], [149.044998, 49.0], [161.044403, 131.0], [179.055206, 204.0], [273.148895, 80.0], [275.129303, 86.0], [283.263489, 539.0], [284.267609, 97.0], [289.145386, 160.0], [290.148407, 45.0], [291.159912, 106.0], [303.282104, 76.0], [309.174103, 116.0], [311.168488, 105.0], [312.171204, 48.0], [315.199585, 68.0], [317.212494, 67.0], [333.207214, 65.0], [376.982086, 46.0], [421.975708, 49.0], [440.974701, 59.0], [490.976807, 68.0], [607.383484, 190.0], [608.387024, 121.0], [609.361694, 49.0], [653.438477, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00195 PE 36:1 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "812.543000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_3:scan:6316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324774", "EXTRACTSCAN": "3235", "SCANS": "3235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000400-f4a26e7cdeb5f1bec76b"}, "peaks": [[140.011597, 14.0], [202.078796, 28.0], [281.24881, 999.0], [282.251587, 12.0], [283.264587, 307.0], [309.281311, 20.0], [460.283813, 12.0], [462.298096, 16.0], [480.309906, 84.0], [744.554077, 605.0], [745.556885, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 41.037 Da; putative annotation: N/A; putative formula: CH3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:1803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324775", "EXTRACTSCAN": "3236", "SCANS": "3236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h93-7900000000-34139d749d03eb2a9b6d"}, "peaks": [[41.001099, 116.0], [41.996101, 977.0], [42.850201, 100.0], [43.014999, 100.0], [52.017399, 100.0], [58.028301, 349.0], [59.012001, 100.0], [61.796101, 100.0], [61.986301, 620.0], [62.719799, 100.0], [64.0131, 100.0], [66.031403, 116.0], [67.003403, 116.0], [71.015701, 100.0], [80.010101, 100.0], [80.965797, 100.0], [82.0214, 100.0], [82.717796, 100.0], [84.045998, 100.0], [85.034599, 100.0], [87.0382, 116.0], [95.021301, 116.0], [96.013, 116.0], [96.959999, 232.0], [98.025803, 232.0], [107.056396, 349.0], [108.040199, 116.0], [111.0186, 116.0], [113.067001, 581.0], [121.042702, 100.0], [122.026497, 465.0], [122.649803, 100.0], [123.031502, 999.0], [124.037399, 232.0], [124.972099, 100.0], [125.585602, 100.0], [126.549698, 100.0], [136.041397, 116.0], [138.055206, 232.0], [139.013, 116.0], [149.069504, 116.0], [150.016403, 116.0], [151.047607, 919.0], [164.000793, 100.0], [165.064407, 232.0], [166.082504, 100.0], [167.082001, 116.0], [179.972595, 100.0], [182.058197, 100.0], [210.001907, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 296.2323 Da; putative annotation: N/A; putative formula: C14H28N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D1_TF_B_Hilic_Neg:scan:1081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324776", "EXTRACTSCAN": "3237", "SCANS": "3237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0491000000-913321ff154e48681ee0"}, "peaks": [[105.042999, 13.0], [112.984901, 18.0], [127.784401, 13.0], [135.262695, 11.0], [144.044495, 198.0], [157.052002, 17.0], [159.031601, 54.0], [170.060104, 175.0], [172.945999, 14.0], [173.408005, 127.0], [212.107697, 13.0], [214.159103, 23.0], [235.431305, 11.0], [240.138, 159.0], [241.145905, 23.0], [242.153702, 91.0], [257.544708, 11.0], [258.132294, 13.0], [258.148499, 999.0], [267.715912, 12.0], [273.13501, 24.0], [293.211395, 19.0], [311.166992, 166.0], [325.18219, 34.0], [329.27771, 12.0], [335.141205, 13.0], [339.535889, 11.0], [345.60199, 12.0], [384.088989, 10.0], [456.82489, 11.0], [489.210785, 12.0], [494.287994, 12.0], [515.788696, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 336.2222 Da; putative annotation: N/A; putative formula: C20H33O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097139_n:scan:2044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324777", "EXTRACTSCAN": "3238", "SCANS": "3238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-651f8f7c1fe6627ed231"}, "peaks": [[96.958397, 27.0], [183.011093, 11.0], [325.184387, 999.0], [327.184113, 16.0], [661.38208, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 312.3196 Da; putative annotation: N/A; putative formula: C24H40O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098379_n:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324778", "EXTRACTSCAN": "3239", "SCANS": "3239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-6900000000-57278a4798660f8d1ccb"}, "peaks": [[54.018002, 205.0], [55.014801, 205.0], [58.674301, 205.0], [59.012299, 739.0], [71.012299, 580.0], [81.201302, 202.0], [89.022903, 999.0], [97.214897, 208.0], [101.0224, 406.0], [106.522102, 249.0], [112.984001, 436.0], [113.023102, 365.0], [114.126099, 253.0], [119.033302, 342.0], [125.095802, 623.0], [161.063904, 255.0], [164.175598, 223.0], [171.102005, 516.0], [187.096405, 583.0], [190.299606, 270.0], [252.314804, 294.0], [341.110901, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propan-2-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:3710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324779", "EXTRACTSCAN": "3240", "SCANS": "3240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-cb1c96f82111a05d4980"}, "peaks": [[51.597099, 11.0], [57.033901, 999.0], [59.013199, 745.0], [69.6698, 11.0], [71.013397, 172.0], [72.9925, 23.0], [73.029099, 40.0], [81.034103, 15.0], [82.905998, 12.0], [83.013496, 50.0], [85.029198, 95.0], [89.0242, 29.0], [99.008499, 35.0], [99.045097, 730.0], [101.024399, 307.0], [113.024498, 75.0], [124.832603, 13.0], [125.024399, 232.0], [129.004501, 12.0], [143.034897, 30.0], [161.0457, 37.0], [240.967804, 14.0], [279.144806, 225.0], [290.886688, 16.0], [321.154602, 67.0], [326.644104, 14.0], [361.189911, 17.0], [423.185486, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100963 Kaempferol-3-Glucoside-3''-Rhamnoside|Kaem-3-Glc-3''-Rha|Kaempferol-3-rungioside|Kaempferol-3-Glucoside-3-Rhamnoside (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324780", "EXTRACTSCAN": "3241", "SCANS": "3241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001c-0190020000-dc74d8d2747b769b6888"}, "peaks": [[54.9552, 31.0], [55.5345, 31.0], [74.6315, 43.0], [75.862503, 36.0], [81.483498, 36.0], [92.367599, 66.0], [102.370201, 41.0], [124.3293, 40.0], [125.0233, 107.0], [137.023895, 68.0], [161.023697, 94.0], [227.033997, 87.0], [229.050995, 44.0], [249.080902, 44.0], [255.0298, 260.0], [256.036896, 46.0], [257.045197, 64.0], [284.032288, 669.0], [285.040192, 999.0], [286.044312, 178.0], [290.072113, 45.0], [307.023285, 67.0], [593.150879, 562.0], [594.151794, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 146.0409 Da; putative annotation: N/A; putative formula: C6H12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324781", "EXTRACTSCAN": "3242", "SCANS": "3242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9400000000-108954815e642166bb81"}, "peaks": [[55.024799, 160.0], [57.0355, 23.0], [57.040298, 65.0], [57.043701, 12.0], [59.017899, 999.0], [59.032799, 49.0], [59.0425, 59.0], [59.052299, 36.0], [60.0187, 12.0], [71.015503, 465.0], [72.022598, 52.0], [73.030701, 66.0], [73.036102, 26.0], [79.957199, 28.0], [83.014198, 168.0], [85.031403, 198.0], [89.024803, 275.0], [95.012497, 105.0], [97.031097, 30.0], [99.046097, 46.0], [101.026802, 155.0], [111.040398, 65.0], [113.025703, 115.0], [115.036903, 50.0], [119.042397, 34.0], [124.0065, 86.0], [163.043503, 773.0], [164.043396, 20.0], [164.054306, 20.0], [195.0457, 54.0], [223.030502, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 324.0903 Da; putative annotation: N/A; putative formula: C14H12N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324782", "EXTRACTSCAN": "3243", "SCANS": "3243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-e38b01aae3c3b3604302"}, "peaks": [[128.042694, 47.0], [144.042099, 199.0], [146.063507, 550.0], [172.035507, 326.0], [190.050598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Gly-Ile (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:5957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324783", "EXTRACTSCAN": "3244", "SCANS": "3244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0549000000-bf735803bc85b54d3494"}, "peaks": [[129.100098, 37.0], [130.0867, 236.0], [139.0896, 18.0], [141.106506, 26.0], [143.117294, 198.0], [152.071793, 11.0], [169.096893, 81.0], [199.179596, 13.0], [255.374695, 20.0], [256.205597, 436.0], [299.227997, 16.0], [300.191895, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 46.1726 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:17232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324784", "EXTRACTSCAN": "3245", "SCANS": "3245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mx-6903000000-fdcbe5f4e813ac0c630a"}, "peaks": [[50.581902, 46.0], [52.136398, 41.0], [56.315601, 40.0], [59.012501, 153.0], [71.012299, 362.0], [71.708298, 45.0], [89.022797, 999.0], [89.028, 93.0], [92.217697, 81.0], [94.985298, 48.0], [101.022797, 455.0], [113.022697, 284.0], [119.033302, 576.0], [122.540604, 49.0], [131.033203, 103.0], [143.033295, 124.0], [161.043396, 203.0], [179.053497, 651.0], [179.169098, 50.0], [182.841202, 56.0], [341.104004, 974.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PyroGlu-Val (delta mass: 62.9964 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:39:scan:2374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324785", "EXTRACTSCAN": "3246", "SCANS": "3246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1690000000-91697e7dc6262c8c9812"}, "peaks": [[72.6791, 19.0], [75.782799, 19.0], [80.260002, 20.0], [82.030296, 44.0], [82.454803, 16.0], [83.076599, 19.0], [87.673401, 18.0], [112.041397, 27.0], [115.1502, 23.0], [116.072899, 29.0], [127.088699, 96.0], [129.821701, 19.0], [148.792297, 20.0], [164.081696, 30.0], [183.112198, 514.0], [211.548996, 20.0], [217.951202, 22.0], [227.103195, 999.0], [281.500305, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyisovanillic acid (delta mass: 162.0498 Da; putative annotation: N/A; putative formula: C2H6N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.30.HWS2_neg:scan:2464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324786", "EXTRACTSCAN": "3247", "SCANS": "3247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0901000000-c20e600e8f8bb5aae320"}, "peaks": [[89.025299, 14.0], [95.0149, 15.0], [96.021896, 11.0], [121.066597, 16.0], [123.0065, 50.0], [124.016197, 390.0], [125.019302, 20.0], [137.024796, 10.0], [138.032196, 42.0], [138.053497, 56.0], [139.040298, 43.0], [153.053101, 10.0], [166.999405, 18.0], [168.005402, 326.0], [168.040695, 35.0], [169.009201, 25.0], [180.037796, 14.0], [182.019196, 14.0], [182.995407, 10.0], [183.029007, 999.0], [183.064896, 108.0], [184.031998, 78.0], [184.069794, 14.0], [185.030106, 15.0], [300.105896, 25.0], [301.109589, 21.0], [305.063293, 11.0], [345.079315, 268.0], [345.11499, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Ile (delta mass: 198.052 Da; putative annotation: N/A; putative formula: C3H11N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324787", "EXTRACTSCAN": "3248", "SCANS": "3248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1940000000-3b0db83a556d93761433"}, "peaks": [[55.912102, 25.0], [70.002899, 25.0], [72.6605, 29.0], [72.9916, 35.0], [86.962799, 31.0], [91.800797, 36.0], [99.924202, 47.0], [109.015701, 40.0], [110.022598, 28.0], [113.034401, 162.0], [115.9198, 48.0], [122.017303, 27.0], [128.034607, 28.0], [130.086105, 999.0], [140.070404, 121.0], [140.106796, 52.0], [156.102005, 51.0], [166.0867, 75.0], [183.113403, 168.0], [210.076202, 194.0], [227.102997, 587.0], [241.931396, 32.0], [245.113495, 51.0], [280.997192, 42.0], [291.2341, 29.0], [300.325897, 35.0], [301.625214, 29.0], [410.998291, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 616.3242 Da; putative annotation: N/A; putative formula: C47H40N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324788", "EXTRACTSCAN": "3249", "SCANS": "3249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-7900000000-d9d62689e423b6b1d4b0"}, "peaks": [[56.634499, 14.0], [57.0331, 32.0], [59.0098, 25.0], [59.012501, 228.0], [61.668201, 14.0], [65.422203, 15.0], [71.012398, 242.0], [72.991699, 937.0], [73.028, 98.0], [75.007202, 103.0], [85.028099, 431.0], [86.163101, 16.0], [87.007401, 22.0], [89.023003, 228.0], [91.797096, 34.0], [91.802902, 29.0], [95.012497, 100.0], [99.007301, 28.0], [101.023003, 182.0], [103.002296, 379.0], [113.0149, 36.0], [113.023003, 999.0], [113.0289, 20.0], [113.031097, 32.0], [123.0439, 14.0], [129.018005, 47.0], [129.3582, 13.0], [130.997406, 123.0], [131.0336, 151.0], [133.013397, 74.0], [135.044006, 106.0], [137.225906, 15.0], [149.007904, 32.0], [157.013, 46.0], [161.023193, 39.0], [163.024002, 40.0], [172.677704, 15.0], [175.023804, 119.0], [179.033798, 43.0], [193.034393, 677.0], [274.421692, 15.0], [408.341705, 16.0], [458.878113, 16.0], [473.001801, 15.0], [587.12793, 17.0], [599.34552, 19.0], [629.637573, 17.0], [670.054321, 22.0], [677.352173, 47.0], [736.992126, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 492.3457 Da; putative annotation: N/A; putative formula: C30H52OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_MINUS_NEG:scan:5178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324789", "EXTRACTSCAN": "3250", "SCANS": "3250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-9840504000-5595d8b8b614e3534a23"}, "peaks": [[59.013901, 720.0], [71.013901, 532.0], [78.959099, 384.0], [89.0243, 913.0], [96.348602, 119.0], [101.024498, 440.0], [113.024902, 280.0], [119.0354, 524.0], [139.494598, 125.0], [152.995605, 606.0], [161.046707, 159.0], [179.056396, 321.0], [196.3461, 118.0], [253.218201, 291.0], [267.196808, 999.0], [409.311188, 409.0], [429.570892, 141.0], [447.346588, 523.0], [463.339691, 161.0], [491.337494, 310.0], [625.39563, 408.0], [653.364014, 124.0], [671.408875, 770.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 123.998 Da; putative annotation: N/A; putative formula: C6H4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_MINUS_NEG:scan:3322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324790", "EXTRACTSCAN": "3251", "SCANS": "3251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0590000000-f76a6a1c70203013e647"}, "peaks": [[51.853802, 16.0], [63.362598, 17.0], [70.0299, 36.0], [78.078903, 14.0], [80.474297, 14.0], [87.056702, 24.0], [97.711899, 17.0], [125.007004, 31.0], [128.018097, 24.0], [130.032898, 94.0], [146.082306, 659.0], [147.060303, 48.0], [149.032394, 15.0], [185.676697, 17.0], [217.119095, 276.0], [237.431702, 13.0], [243.134399, 18.0], [275.107208, 84.0], [277.083008, 29.0], [277.122711, 999.0], [277.162598, 30.0], [353.111115, 14.0], [401.121704, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 223.0402 Da; putative annotation: N/A; putative formula: C10H10NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_MINUS_NEG:scan:3702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324791", "EXTRACTSCAN": "3252", "SCANS": "3252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-c4c720eef3d401b02298"}, "peaks": [[54.461899, 13.0], [70.029999, 33.0], [75.892899, 13.0], [87.056, 12.0], [91.994102, 12.0], [130.033295, 60.0], [146.082397, 364.0], [147.059799, 44.0], [217.119507, 191.0], [228.159302, 13.0], [268.950592, 11.0], [277.083405, 26.0], [277.122711, 999.0], [287.122314, 15.0], [324.619812, 12.0], [408.218414, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 432.3237 Da; putative annotation: N/A; putative formula: C27H44O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:5778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324792", "EXTRACTSCAN": "3253", "SCANS": "3253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4209100000-20db17ac4c9b5d3f6300"}, "peaks": [[59.013802, 206.0], [71.013901, 111.0], [89.0243, 203.0], [97.066002, 22.0], [101.0243, 74.0], [113.0243, 65.0], [119.034897, 85.0], [179.056107, 18.0], [187.097107, 10.0], [369.316101, 22.0], [387.326385, 999.0], [431.316193, 210.0], [611.391418, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 178.0482 Da; putative annotation: N/A; putative formula: C7H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6G:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324793", "EXTRACTSCAN": "3254", "SCANS": "3254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-16de935b4e0aac7e242a"}, "peaks": [[61.492298, 19.0], [64.236298, 18.0], [71.013397, 45.0], [85.0289, 60.0], [89.024101, 154.0], [92.927399, 50.0], [99.008202, 77.0], [105.324402, 20.0], [111.008202, 47.0], [116.972, 25.0], [118.969002, 23.0], [121.229599, 19.0], [129.019196, 134.0], [139.921402, 18.0], [141.018799, 43.0], [159.029297, 38.0], [163.805496, 22.0], [164.571503, 19.0], [167.274399, 21.0], [173.460007, 88.0], [177.031403, 33.0], [177.0401, 999.0], [189.4776, 18.0], [195.656204, 21.0], [315.954498, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isomaltose (delta mass: 42.0116 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324794", "EXTRACTSCAN": "3255", "SCANS": "3255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kni-9813000000-0269d78d8aaeace90d65"}, "peaks": [[59.014099, 999.0], [71.014099, 608.0], [73.029701, 126.0], [75.0093, 46.0], [78.919197, 94.0], [80.917198, 46.0], [83.014503, 58.0], [85.029999, 198.0], [87.009201, 81.0], [89.024696, 724.0], [89.031601, 36.0], [95.014503, 36.0], [97.0299, 35.0], [98.0252, 42.0], [99.0093, 58.0], [101.024803, 706.0], [113.025002, 465.0], [119.0354, 369.0], [125.025497, 46.0], [125.874001, 107.0], [126.056396, 50.0], [127.870499, 169.0], [131.0354, 118.0], [142.877304, 48.0], [143.035797, 88.0], [143.866302, 39.0], [144.873505, 110.0], [148.910599, 91.0], [152.036407, 41.0], [161.046295, 195.0], [164.036804, 40.0], [166.051697, 33.0], [179.056595, 113.0], [182.046906, 76.0], [189.936203, 40.0], [194.0466, 87.0], [199.893005, 37.0], [218.067795, 52.0], [218.940903, 34.0], [219.077499, 33.0], [221.067795, 409.0], [234.043594, 52.0], [248.951706, 45.0], [308.972504, 197.0], [310.968597, 79.0], [344.948486, 112.0], [346.946808, 239.0], [364.896515, 57.0], [382.907104, 342.0], [383.117798, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Diprotin B (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089765:B4:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324795", "EXTRACTSCAN": "3256", "SCANS": "3256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0927000000-0a06a9744d4ed133d9b0"}, "peaks": [[102.948502, 11.0], [113.071503, 10.0], [115.087402, 19.0], [116.071602, 36.0], [130.087097, 556.0], [131.090302, 17.0], [141.103195, 25.0], [146.938599, 21.0], [146.961105, 25.0], [165.103302, 13.0], [166.123596, 13.0], [167.118607, 40.0], [174.955795, 123.0], [183.150208, 325.0], [184.152206, 11.0], [190.927597, 12.0], [195.113602, 83.0], [197.128906, 13.0], [209.092896, 16.0], [211.144608, 12.0], [227.140503, 154.0], [241.119003, 14.0], [264.207886, 11.0], [282.219604, 115.0], [304.164398, 14.0], [308.199005, 14.0], [326.209412, 999.0], [327.212311, 102.0], [348.154999, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 426.3488 Da; putative annotation: N/A; putative formula: C29H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.405000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096906_n:scan:2480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324796", "EXTRACTSCAN": "3257", "SCANS": "3257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-9320201000-634c77544d15f0d63d27"}, "peaks": [[59.012199, 548.0], [71.012299, 576.0], [72.774399, 182.0], [72.991501, 145.0], [75.007301, 378.0], [84.255402, 125.0], [85.027702, 279.0], [89.022903, 740.0], [96.958397, 325.0], [101.022903, 284.0], [112.9841, 336.0], [113.023102, 394.0], [125.095299, 160.0], [247.335495, 159.0], [267.104706, 150.0], [289.843903, 149.0], [293.213715, 278.0], [316.80481, 175.0], [425.342896, 999.0], [605.415283, 620.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 335.1154 Da; putative annotation: N/A; putative formula: C12H21N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:1287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324797", "EXTRACTSCAN": "3258", "SCANS": "3258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901000000-3b73b6907d907253aa26"}, "peaks": [[59.012199, 17.0], [71.048698, 63.0], [99.080002, 64.0], [125.095596, 39.0], [127.111397, 340.0], [153.079498, 17.0], [153.090805, 121.0], [169.086502, 10.0], [171.101501, 999.0], [274.088104, 65.0], [304.098114, 11.0], [305.069214, 105.0], [320.093597, 60.0], [506.218109, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 342.0938 Da; putative annotation: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate; putative formula: C15H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100737_neg:scan:1520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324798", "EXTRACTSCAN": "3259", "SCANS": "3259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qa-1902000000-a78663d482da631ae0f3"}, "peaks": [[54.4505, 64.0], [59.012798, 94.0], [71.0131, 105.0], [73.519203, 94.0], [78.268402, 330.0], [90.679001, 79.0], [94.316704, 73.0], [110.048103, 74.0], [113.023598, 107.0], [121.029404, 141.0], [123.008499, 224.0], [124.016502, 94.0], [137.0242, 151.0], [138.032196, 272.0], [139.040207, 112.0], [153.055893, 273.0], [166.998199, 244.0], [168.006104, 152.0], [181.014999, 204.0], [182.021698, 999.0], [183.029999, 414.0], [196.038406, 216.0], [197.045105, 937.0], [211.061996, 161.0], [299.382904, 84.0], [310.126587, 78.0], [313.0513, 368.0], [313.091187, 352.0], [327.072601, 362.0], [341.086487, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 318.1698 Da; putative annotation: 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside; putative formula: C15H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096824_n:scan:1063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324799", "EXTRACTSCAN": "3260", "SCANS": "3260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9600100000-c1c7ee9b4bdc3d2a79d3"}, "peaks": [[51.6315, 104.0], [57.784901, 98.0], [59.0103, 80.0], [59.012402, 893.0], [60.707001, 117.0], [67.558098, 127.0], [71.012299, 999.0], [73.027802, 327.0], [75.340103, 115.0], [85.027901, 337.0], [86.163002, 127.0], [89.022903, 916.0], [90.409302, 141.0], [97.028099, 208.0], [99.007401, 130.0], [99.043503, 173.0], [101.022797, 573.0], [113.023102, 313.0], [115.038696, 136.0], [125.022598, 349.0], [139.0383, 163.0], [143.033798, 230.0], [149.044205, 240.0], [157.122604, 483.0], [159.0289, 138.0], [161.044006, 500.0], [197.044907, 399.0], [233.065308, 244.0], [289.070587, 226.0], [319.176697, 258.0], [451.217407, 964.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 460.1575 Da; putative annotation: (2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C20H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097166_n:scan:774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324800", "EXTRACTSCAN": "3261", "SCANS": "3261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-6900100000-aa72f977ef77f327acc8"}, "peaks": [[59.012299, 416.0], [59.6749, 121.0], [61.712799, 103.0], [67.634697, 120.0], [71.012199, 389.0], [89.023003, 908.0], [98.385696, 119.0], [101.022903, 271.0], [113.0233, 246.0], [119.033302, 181.0], [125.023102, 289.0], [131.070007, 283.0], [161.081299, 999.0], [168.041702, 136.0], [179.055496, 411.0], [353.107605, 156.0], [354.297394, 128.0], [423.104614, 149.0], [433.803894, 152.0], [461.923187, 153.0], [549.294678, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 254.0794 Da; putative annotation: Arbutin; putative formula: C12H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324801", "EXTRACTSCAN": "3262", "SCANS": "3262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h5r-4920100000-7ba0057eabd1df052a60"}, "peaks": [[55.731602, 189.0], [57.285198, 163.0], [57.831699, 160.0], [59.012798, 616.0], [71.012802, 646.0], [81.128799, 192.0], [89.023499, 799.0], [101.023399, 746.0], [101.713203, 189.0], [102.803001, 177.0], [109.028801, 272.0], [113.023499, 506.0], [115.002197, 184.0], [119.033997, 282.0], [128.034195, 999.0], [129.072098, 171.0], [131.033905, 252.0], [133.277206, 179.0], [143.034393, 351.0], [161.044601, 631.0], [177.882095, 188.0], [193.838898, 173.0], [221.066193, 174.0], [238.083206, 527.0], [256.093811, 413.0], [271.081604, 605.0], [433.135101, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 162.0553 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_1_3:scan:1931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324802", "EXTRACTSCAN": "3263", "SCANS": "3263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0103179510-4cf530acafa777260961"}, "peaks": [[161.043396, 127.0], [179.051498, 33.0], [221.070099, 74.0], [341.104889, 185.0], [383.116089, 245.0], [443.141388, 158.0], [503.164703, 224.0], [545.16333, 175.0], [545.181213, 58.0], [587.186401, 484.0], [605.199707, 61.0], [665.218506, 999.0], [707.226929, 498.0], [749.232727, 205.0], [827.271729, 72.0], [827.297913, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 144.0787 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:3401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324803", "EXTRACTSCAN": "3264", "SCANS": "3264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9520000000-fae2417391e422e69ba9"}, "peaks": [[55.0177, 13.0], [58.004799, 11.0], [59.012699, 999.0], [60.016102, 126.0], [61.987099, 10.0], [71.012703, 396.0], [72.016098, 81.0], [72.991898, 23.0], [83.012703, 29.0], [85.028397, 61.0], [86.031601, 20.0], [87.007599, 13.0], [89.0233, 329.0], [90.026604, 104.0], [95.012604, 29.0], [96.0159, 11.0], [101.0233, 215.0], [102.026604, 62.0], [113.0233, 131.0], [114.026604, 50.0], [116.046501, 15.0], [116.0494, 162.0], [117.052803, 182.0], [119.033897, 125.0], [120.037201, 44.0], [160.039398, 207.0], [161.042801, 283.0], [202.050095, 79.0], [203.053497, 189.0], [233.064102, 28.0], [262.071503, 34.0], [263.07489, 218.0], [323.095886, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 246.1474 Da; putative annotation: N/A; putative formula: C13H26S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324804", "EXTRACTSCAN": "3265", "SCANS": "3265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-3950000000-a1585973ac1a35bd394f"}, "peaks": [[59.013599, 81.0], [65.435898, 16.0], [68.462196, 13.0], [70.852402, 14.0], [71.013802, 88.0], [72.992996, 63.0], [75.008598, 51.0], [84.586601, 18.0], [85.029404, 175.0], [87.008598, 15.0], [89.024399, 32.0], [95.013702, 62.0], [99.008598, 33.0], [103.003601, 59.0], [113.016296, 18.0], [113.024399, 999.0], [113.032501, 18.0], [117.018898, 38.0], [129.019394, 26.0], [131.035004, 27.0], [133.014008, 38.0], [139.051193, 20.0], [143.101898, 17.0], [165.019394, 102.0], [175.024597, 343.0], [189.902802, 16.0], [193.0354, 204.0], [227.1035, 18.0], [244.976196, 86.0], [245.1008, 22.0], [245.139297, 965.0], [256.128998, 28.0], [268.267792, 19.0], [279.431702, 16.0], [300.157104, 26.0], [340.374786, 16.0], [341.052307, 70.0], [373.081604, 18.0], [421.127594, 24.0], [421.174408, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 584.2265 Da; putative annotation: N/A; putative formula: C24H36N6O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "763.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324805", "EXTRACTSCAN": "3266", "SCANS": "3266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-7901010000-afb7695724ad6487940b"}, "peaks": [[55.0639, 54.0], [56.922501, 52.0], [59.012501, 586.0], [59.671299, 51.0], [60.500702, 55.0], [71.012398, 427.0], [89.023102, 999.0], [96.998299, 83.0], [101.0233, 407.0], [113.023102, 235.0], [119.033699, 490.0], [143.034103, 110.0], [149.044098, 69.0], [161.0448, 170.0], [177.054794, 323.0], [179.055298, 742.0], [179.070099, 96.0], [182.481094, 55.0], [195.065094, 67.0], [220.598099, 60.0], [325.108002, 63.0], [329.139587, 110.0], [341.138794, 128.0], [361.87381, 68.0], [414.112488, 66.0], [435.606506, 67.0], [507.202515, 101.0], [537.212585, 219.0], [649.978271, 66.0], [717.281372, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-2-carboxylic acid (delta mass: 164.0323 Da; putative annotation: N/A; putative formula: C5H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_5RF9237_NEG:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324806", "EXTRACTSCAN": "3267", "SCANS": "3267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0902000000-469cb5ec397012db0926"}, "peaks": [[68.355598, 21.0], [68.359299, 20.0], [80.110497, 10.0], [97.006203, 15.0], [116.049301, 240.0], [121.791496, 11.0], [134.060104, 14.0], [136.039398, 13.0], [146.024002, 12.0], [146.059402, 29.0], [160.039398, 999.0], [162.018707, 30.0], [178.050293, 25.0], [188.070694, 34.0], [190.050003, 63.0], [228.992096, 11.0], [275.676208, 10.0], [280.081909, 45.0], [324.072601, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 402.1677 Da; putative annotation: N/A; putative formula: C22H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:8841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324807", "EXTRACTSCAN": "3268", "SCANS": "3268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9311100000-b8d99f49560c5b3923ef"}, "peaks": [[50.0061, 30.0], [59.013, 619.0], [59.5308, 30.0], [70.051903, 34.0], [71.0131, 484.0], [71.014801, 43.0], [73.516296, 36.0], [83.960602, 32.0], [85.029099, 50.0], [87.560799, 45.0], [89.023903, 999.0], [91.9132, 65.0], [98.322304, 35.0], [99.008499, 37.0], [101.0242, 98.0], [103.023598, 36.0], [109.703201, 29.0], [112.985497, 37.0], [113.024399, 100.0], [123.009102, 50.0], [125.024597, 71.0], [126.478897, 43.0], [131.035095, 60.0], [133.851898, 35.0], [135.045502, 41.0], [138.1754, 41.0], [149.045593, 58.0], [169.014008, 179.0], [177.055405, 182.0], [194.882797, 36.0], [202.064301, 59.0], [220.074707, 118.0], [235.098206, 138.0], [235.943802, 35.0], [241.652496, 33.0], [300.998688, 49.0], [314.188293, 38.0], [328.355194, 37.0], [343.118011, 51.0], [356.125397, 64.0], [356.149689, 41.0], [371.14859, 46.0], [386.136292, 49.0], [390.748993, 35.0], [401.160004, 285.0], [402.165497, 102.0], [434.707001, 36.0], [450.42569, 39.0], [454.711609, 39.0], [516.861877, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 90.0319 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL31:scan:2270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324808", "EXTRACTSCAN": "3269", "SCANS": "3269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-6f1202beef1c08407c41"}, "peaks": [[55.020199, 11.0], [59.014099, 999.0], [71.013802, 233.0], [85.029404, 22.0], [89.0242, 256.0], [95.012199, 16.0], [101.024696, 37.0], [113.024101, 69.0], [119.035202, 88.0], [179.057602, 10.0], [223.026199, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 292.1157 Da; putative annotation: N/A; putative formula: C12H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:7678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324809", "EXTRACTSCAN": "3270", "SCANS": "3270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-dfdcd3244dbb177e2924"}, "peaks": [[59.0131, 13.0], [71.013298, 24.0], [73.028999, 44.0], [83.013496, 19.0], [83.049797, 17.0], [85.029099, 12.0], [89.024002, 11.0], [93.034401, 149.0], [94.037697, 12.0], [99.008598, 23.0], [99.044998, 18.0], [101.024399, 31.0], [101.060699, 144.0], [109.029503, 14.0], [111.008698, 11.0], [111.045197, 139.0], [112.048599, 10.0], [115.0765, 60.0], [123.008904, 12.0], [125.024399, 40.0], [135.045303, 10.0], [137.024506, 54.0], [143.035004, 23.0], [143.071503, 12.0], [151.003601, 10.0], [153.055801, 11.0], [155.035095, 127.0], [156.0383, 11.0], [166.998596, 14.0], [169.014404, 42.0], [173.045502, 999.0], [174.048904, 91.0], [197.0457, 32.0], [215.056198, 27.0], [257.066589, 12.0], [285.040588, 13.0], [300.999115, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00195 PE 36:1 (delta mass: 82.0416 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "826.596000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_25.110:scan:2600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324810", "EXTRACTSCAN": "3271", "SCANS": "3271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000410-0a7b000a575952231d2f"}, "peaks": [[140.011703, 16.0], [196.037201, 19.0], [280.3638, 15.0], [281.247711, 999.0], [283.263214, 412.0], [460.281311, 12.0], [462.299103, 20.0], [478.288788, 10.0], [480.307404, 88.0], [618.576599, 11.0], [742.186707, 13.0], [744.548523, 613.0], [745.545776, 11.0], [780.63092, 23.0], [826.554626, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 213.0505 Da; putative annotation: N/A; putative formula: C7H11N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:4013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324811", "EXTRACTSCAN": "3272", "SCANS": "3272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-5912000000-fc050042c12c84af7aca"}, "peaks": [[57.035, 151.0], [59.0149, 284.0], [67.018303, 25.0], [71.013397, 104.0], [72.993896, 382.0], [73.028801, 263.0], [85.029701, 921.0], [89.025597, 116.0], [95.014297, 240.0], [99.011497, 153.0], [101.024696, 232.0], [103.0037, 94.0], [111.009102, 32.0], [113.024597, 999.0], [115.003197, 215.0], [127.040497, 139.0], [129.019302, 350.0], [131.036194, 406.0], [133.014603, 142.0], [157.012802, 560.0], [175.025497, 245.0], [193.036697, 749.0], [217.032898, 45.0], [217.045303, 45.0], [235.047104, 685.0], [277.053192, 103.0], [309.049286, 271.0], [347.055206, 57.0], [365.073212, 648.0], [388.194214, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 206.0795 Da; putative annotation: N/A; putative formula: C9H18OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324812", "EXTRACTSCAN": "3273", "SCANS": "3273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-9641000000-7ec34f26fbaa87d5c5c2"}, "peaks": [[59.012798, 492.0], [59.015999, 48.0], [61.9874, 458.0], [71.012802, 474.0], [71.195, 29.0], [72.992104, 61.0], [73.028297, 43.0], [74.126198, 29.0], [85.028503, 90.0], [87.007599, 49.0], [89.023399, 968.0], [91.039001, 80.0], [94.028198, 27.0], [97.028503, 36.0], [101.023499, 369.0], [113.023499, 271.0], [119.033897, 287.0], [121.048698, 41.0], [129.017807, 34.0], [131.034302, 171.0], [133.050003, 248.0], [143.0345, 77.0], [149.044693, 119.0], [161.044907, 213.0], [163.059692, 41.0], [179.055405, 209.0], [194.4655, 33.0], [220.952606, 28.0], [222.413696, 39.0], [223.083801, 150.0], [223.105896, 51.0], [235.083099, 42.0], [253.062393, 44.0], [253.092697, 999.0], [303.06131, 30.0], [314.708313, 28.0], [325.113007, 36.0], [366.85141, 34.0], [385.131592, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 159.9313 Da; putative annotation: N/A; putative formula: O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324813", "EXTRACTSCAN": "3274", "SCANS": "3274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9601000000-c9824249cc5d13dd5a16"}, "peaks": [[59.012798, 578.0], [61.987202, 141.0], [69.033699, 128.0], [71.012802, 390.0], [75.007797, 451.0], [81.191803, 98.0], [85.028198, 103.0], [87.007599, 196.0], [87.6418, 88.0], [89.023399, 999.0], [90.932701, 224.0], [97.028397, 206.0], [99.007896, 251.0], [101.023499, 316.0], [102.947304, 115.0], [113.023499, 261.0], [119.034203, 238.0], [129.018005, 118.0], [131.033493, 112.0], [141.018204, 246.0], [142.626205, 109.0], [144.943604, 104.0], [145.940506, 221.0], [146.937805, 439.0], [159.029007, 110.0], [172.503906, 95.0], [179.055801, 207.0], [274.426208, 98.0], [293.086914, 133.0], [339.092987, 563.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 239.0539 Da; putative annotation: N/A; putative formula: C9H9N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324814", "EXTRACTSCAN": "3275", "SCANS": "3275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9500000000-0d856243a5b59ff47886"}, "peaks": [[55.018501, 142.0], [55.0187, 122.0], [58.0056, 126.0], [58.029301, 148.0], [58.029499, 160.0], [59.013, 179.0], [59.013199, 330.0], [59.013401, 468.0], [59.013599, 409.0], [59.013802, 247.0], [71.013, 335.0], [71.013298, 660.0], [71.013603, 999.0], [71.013802, 965.0], [71.014099, 610.0], [71.014397, 279.0], [72.992401, 112.0], [72.992699, 199.0], [72.992996, 269.0], [72.993301, 218.0], [72.993599, 127.0], [83.013901, 117.0], [85.029297, 119.0], [85.029701, 127.0], [89.023598, 291.0], [89.024002, 578.0], [89.024399, 872.0], [89.024696, 831.0], [89.0252, 522.0], [89.025597, 236.0], [99.008797, 128.0], [101.023399, 197.0], [101.023903, 355.0], [101.0243, 488.0], [101.024803, 408.0], [101.025299, 244.0], [113.023903, 126.0], [113.024399, 156.0], [113.025002, 113.0], [119.033699, 244.0], [119.034401, 424.0], [119.035004, 559.0], [119.035599, 442.0], [119.036201, 259.0], [179.053604, 188.0], [179.054794, 374.0], [179.055893, 567.0], [179.057007, 551.0], [179.058197, 352.0], [179.059296, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-5-carboxamide (delta mass: 67.9978 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:2960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324815", "EXTRACTSCAN": "3276", "SCANS": "3276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0910000000-b9aafa631b1db6de84e5"}, "peaks": [[50.4426, 13.0], [58.554199, 17.0], [75.571701, 15.0], [80.032204, 14.0], [111.020203, 34.0], [111.056099, 34.0], [116.071602, 31.0], [141.056396, 20.0], [155.045898, 17.0], [159.066193, 999.0], [183.078201, 29.0], [227.054306, 139.0], [227.106506, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 197.9776 Da; putative annotation: N/A; putative formula: C11H2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:3587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324816", "EXTRACTSCAN": "3277", "SCANS": "3277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m79-7910000000-1e463a9fb451e52ec2e9"}, "peaks": [[59.013802, 569.0], [71.014099, 900.0], [79.305199, 173.0], [89.024498, 800.0], [96.334999, 201.0], [101.024399, 393.0], [101.310501, 182.0], [113.0243, 301.0], [118.758102, 171.0], [119.035797, 205.0], [127.5168, 174.0], [133.173004, 205.0], [161.045502, 356.0], [179.050293, 999.0], [216.679306, 217.0], [222.224899, 164.0], [239.188095, 209.0], [304.82019, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 504.086 Da; putative annotation: N/A; putative formula: C24H20N6OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324817", "EXTRACTSCAN": "3278", "SCANS": "3278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9506000000-d8070f3babe6b99d8dc8"}, "peaks": [[57.0345, 20.0], [58.005901, 41.0], [59.013901, 467.0], [63.218399, 10.0], [71.009499, 17.0], [71.014, 427.0], [72.993401, 53.0], [83.013901, 12.0], [85.029701, 68.0], [87.008598, 20.0], [87.707603, 11.0], [89.024597, 321.0], [95.013802, 25.0], [101.024399, 144.0], [113.024498, 123.0], [119.035103, 119.0], [131.035004, 31.0], [143.035202, 56.0], [149.045502, 16.0], [161.045807, 83.0], [179.050705, 319.0], [215.322906, 23.0], [216.393005, 12.0], [231.803497, 10.0], [304.816315, 25.0], [341.062286, 999.0], [382.814301, 10.0], [671.095886, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 45.605 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.767000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B6p:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324818", "EXTRACTSCAN": "3279", "SCANS": "3279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc3-3926220000-b0a9c6c56a4d18c10bb5"}, "peaks": [[55.908298, 24.0], [59.012402, 226.0], [61.987, 58.0], [69.646103, 41.0], [69.6493, 27.0], [71.012497, 272.0], [72.946198, 22.0], [87.007401, 36.0], [89.022903, 509.0], [101.022903, 405.0], [112.9842, 31.0], [113.022797, 178.0], [119.033798, 154.0], [128.958405, 603.0], [129.974197, 37.0], [131.034698, 25.0], [134.885803, 22.0], [143.034103, 46.0], [145.948105, 28.0], [152.808701, 23.0], [153.187698, 25.0], [161.0448, 150.0], [177.449707, 26.0], [179.055405, 871.0], [179.070694, 44.0], [184.087708, 28.0], [184.491501, 22.0], [193.621399, 26.0], [212.920898, 95.0], [221.066895, 184.0], [296.882507, 371.0], [323.098602, 101.0], [341.109314, 818.0], [380.845215, 208.0], [383.1203, 999.0], [413.130005, 132.0], [425.406311, 26.0], [443.140198, 463.0], [452.898407, 32.0], [485.150513, 40.0], [503.162811, 876.0], [549.172791, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Catechin 7-apioside (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:QC2:scan:2642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324819", "EXTRACTSCAN": "3280", "SCANS": "3280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0360900000-a85b2d7ec10b8da52b98"}, "peaks": [[68.815804, 27.0], [109.028099, 19.0], [125.023201, 39.0], [137.023193, 303.0], [151.038605, 20.0], [179.034103, 28.0], [203.070908, 30.0], [205.050507, 40.0], [245.081406, 123.0], [269.067505, 39.0], [289.072113, 603.0], [290.075806, 40.0], [421.114502, 999.0], [422.117401, 105.0], [457.09021, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyldihydrosphingosine (delta mass: 284.2373 Da; putative annotation: N/A; putative formula: C16H33N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "626.539000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324820", "EXTRACTSCAN": "3281", "SCANS": "3281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3029020000-588aacb47544e6f6dd46"}, "peaks": [[57.034801, 31.0], [58.029999, 22.0], [59.014, 99.0], [84.0457, 439.0], [100.040703, 102.0], [128.2229, 11.0], [141.017593, 13.0], [239.238602, 150.0], [253.255096, 13.0], [268.265503, 40.0], [294.281311, 146.0], [300.290985, 42.0], [308.298004, 16.0], [310.276215, 119.0], [324.291992, 25.0], [328.286102, 15.0], [342.302307, 999.0], [356.318298, 118.0], [568.53241, 305.0], [582.547974, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 186.089 Da; putative annotation: N/A; putative formula: C9H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_F1:scan:135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324821", "EXTRACTSCAN": "3282", "SCANS": "3282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9800000000-49e0f411d4112ebad0b9"}, "peaks": [[50.092201, 156.0], [59.0131, 699.0], [71.013298, 476.0], [74.226601, 218.0], [83.361, 206.0], [83.602501, 192.0], [86.527802, 218.0], [89.023804, 999.0], [101.023697, 305.0], [113.023804, 339.0], [141.091995, 306.0], [143.035004, 260.0], [167.071396, 268.0], [168.042404, 270.0], [177.892502, 225.0], [183.066895, 216.0], [185.082001, 845.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 93.0466 Da; putative annotation: N/A; putative formula: C3H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:2182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324822", "EXTRACTSCAN": "3283", "SCANS": "3283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9570000000-fea858aeb002873fe8a7"}, "peaks": [[53.7966, 16.0], [59.012299, 35.0], [63.325001, 15.0], [68.246902, 14.0], [73.028, 57.0], [74.710503, 16.0], [78.957497, 831.0], [78.969101, 26.0], [80.963402, 21.0], [82.0653, 18.0], [96.188904, 14.0], [96.967903, 403.0], [99.007202, 16.0], [102.278999, 15.0], [103.918098, 18.0], [111.018204, 212.0], [117.017502, 388.0], [126.054199, 22.0], [135.029495, 28.0], [138.978302, 33.0], [150.9785, 40.0], [157.012497, 70.0], [175.023193, 60.0], [192.989502, 24.0], [210.999496, 999.0], [235.023102, 33.0], [240.017593, 21.0], [261.698486, 20.0], [261.889587, 60.0], [280.019287, 27.0], [288.377289, 20.0], [303.842896, 20.0], [322.042786, 63.0], [322.104492, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 204.0647 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098390_n:scan:157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324823", "EXTRACTSCAN": "3284", "SCANS": "3284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kga-9510000000-e87a2afea7a0c6571d86"}, "peaks": [[52.6577, 80.0], [55.873901, 90.0], [58.089001, 96.0], [59.012402, 746.0], [71.012497, 726.0], [87.007202, 257.0], [89.023003, 999.0], [91.912102, 126.0], [96.958603, 798.0], [101.023003, 893.0], [113.023003, 508.0], [119.033501, 170.0], [119.439003, 108.0], [131.033905, 158.0], [143.033707, 197.0], [163.3535, 111.0], [179.055298, 221.0], [182.0802, 111.0], [221.066406, 398.0], [281.284485, 109.0], [365.110687, 143.0], [372.101715, 125.0], [389.748596, 109.0], [435.890686, 117.0], [545.174683, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 15.0192 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "152.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_QCMix_Neg_MS2:scan:1578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324824", "EXTRACTSCAN": "3285", "SCANS": "3285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-a86daed700726fb449ee"}, "peaks": [[92.0261, 25.0], [93.029404, 79.0], [108.021004, 30.0], [109.024399, 76.0], [136.016006, 153.0], [137.019501, 999.0], [152.042892, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acetyl-L-threonine (delta mass: 192.0266 Da; putative annotation: N/A; putative formula: C6H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0297_2:scan:3930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324825", "EXTRACTSCAN": "3286", "SCANS": "3286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-3ad1aeeb553bfb0dbd7b"}, "peaks": [[70.028603, 48.0], [72.044197, 26.0], [74.023499, 213.0], [98.023499, 45.0], [116.034103, 226.0], [132.011307, 11.0], [142.997406, 14.0], [148.042801, 35.0], [160.023895, 11.0], [160.060501, 999.0], [161.063904, 20.0], [216.030502, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 236.1766 Da; putative annotation: N/A; putative formula: C15H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:4670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324826", "EXTRACTSCAN": "3287", "SCANS": "3287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0459030000-46b17aa04d49b6768488"}, "peaks": [[128.034805, 55.0], [143.045303, 136.0], [152.995895, 46.0], [159.998596, 22.0], [160.009293, 54.0], [177.033707, 30.0], [179.047607, 114.0], [210.088501, 41.0], [242.076706, 44.0], [254.080902, 145.0], [254.096695, 27.0], [272.088593, 301.0], [288.064697, 77.0], [306.075897, 999.0], [455.214203, 49.0], [542.070007, 27.0], [542.242798, 186.0], [542.265076, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 174.9778 Da; putative annotation: N/A; putative formula: C3H2N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:3480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324827", "EXTRACTSCAN": "3288", "SCANS": "3288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0349000000-6205dbccc277626f41da"}, "peaks": [[128.036804, 77.0], [141.068497, 16.0], [143.0466, 112.0], [160.008194, 72.0], [166.099304, 11.0], [167.043503, 16.0], [171.047897, 13.0], [177.033997, 26.0], [179.048203, 66.0], [185.056107, 32.0], [197.060699, 21.0], [210.088593, 85.0], [213.034805, 15.0], [254.079697, 150.0], [272.089813, 213.0], [288.066986, 122.0], [306.078613, 999.0], [308.07251, 41.0], [347.042511, 23.0], [407.168915, 27.0], [481.045898, 11.0], [481.118286, 22.0], [481.200806, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 212.0718 Da; putative annotation: N/A; putative formula: C9H13N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:2604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324828", "EXTRACTSCAN": "3289", "SCANS": "3289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-8cbca8c1b43f8456ea97"}, "peaks": [[50.688301, 11.0], [55.3181, 11.0], [59.012199, 24.0], [61.986801, 261.0], [65.0466, 12.0], [71.869499, 10.0], [73.028, 129.0], [73.678101, 11.0], [82.474503, 12.0], [85.027901, 13.0], [93.033096, 300.0], [93.347099, 12.0], [95.561302, 13.0], [99.007103, 55.0], [99.0438, 49.0], [110.2351, 13.0], [111.043701, 250.0], [113.788002, 12.0], [114.955299, 13.0], [119.016098, 17.0], [128.665802, 11.0], [129.018204, 23.0], [137.023193, 138.0], [143.033798, 62.0], [150.273102, 13.0], [153.987503, 12.0], [155.033707, 178.0], [173.044601, 999.0], [200.282898, 12.0], [210.860504, 12.0], [254.483002, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 271.0632 Da; putative annotation: N/A; putative formula: C18H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_F:scan:1548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324829", "EXTRACTSCAN": "3290", "SCANS": "3290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-92ae78d46e6f065ac84a"}, "peaks": [[79.955803, 79.0], [80.963699, 128.0], [132.044205, 20.0], [212.002106, 999.0], [213.005096, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 60.2928 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324830", "EXTRACTSCAN": "3291", "SCANS": "3291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rl-7903000000-8804806141ad888c384c"}, "peaks": [[59.0098, 20.0], [59.012402, 404.0], [70.875099, 18.0], [71.012497, 326.0], [87.007004, 45.0], [89.017502, 35.0], [89.022903, 999.0], [101.023003, 277.0], [113.022903, 339.0], [119.033501, 388.0], [131.033401, 101.0], [138.489197, 17.0], [139.810806, 19.0], [143.033997, 195.0], [148.989594, 46.0], [161.0439, 175.0], [179.054993, 559.0], [203.000504, 33.0], [221.010605, 32.0], [341.10849, 761.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 67.7507 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.822000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_10:scan:3290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324831", "EXTRACTSCAN": "3292", "SCANS": "3292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2950000000-368bb412a76eca68f819"}, "peaks": [[59.0126, 345.0], [116.049599, 159.0], [142.065399, 84.0], [144.080994, 46.0], [158.060394, 12.0], [188.071198, 999.0], [210.053497, 439.0], [219.845306, 255.0], [255.822693, 16.0], [256.059387, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH3_2:scan:674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324832", "EXTRACTSCAN": "3293", "SCANS": "3293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1900000000-cff8d1dd638abf20b899"}, "peaks": [[61.652901, 11.0], [70.594101, 36.0], [85.027901, 53.0], [87.007401, 295.0], [89.0233, 60.0], [96.9683, 13.0], [101.003601, 14.0], [111.007401, 999.0], [112.011497, 39.0], [127.000504, 21.0], [129.018295, 79.0], [130.998001, 25.0], [135.385895, 10.0], [140.794693, 10.0], [140.948593, 11.0], [142.671997, 11.0], [146.981201, 97.0], [150.999893, 19.0], [152.979706, 19.0], [154.996994, 31.0], [169.011597, 38.0], [173.007095, 63.0], [191.018906, 716.0], [192.022095, 21.0], [213.001297, 57.0], [240.177597, 14.0], [259.0271, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acteoside (delta mass: 346.1634 Da; putative annotation: N/A; putative formula: C19H27N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:6234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324833", "EXTRACTSCAN": "3294", "SCANS": "3294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0800009000-7c323e93c7b4089a02a8"}, "peaks": [[113.023903, 39.0], [133.029007, 54.0], [135.044907, 49.0], [161.023895, 734.0], [161.046005, 12.0], [162.027603, 29.0], [173.519806, 14.0], [173.532593, 75.0], [173.552002, 38.0], [179.034805, 14.0], [214.036194, 10.0], [315.107605, 29.0], [329.90271, 11.0], [461.165802, 116.0], [623.197021, 999.0], [624.201294, 72.0], [645.178894, 35.0], [925.294189, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of kaempferol-7-O-deoxyhexoside (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:7866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324834", "EXTRACTSCAN": "3295", "SCANS": "3295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0090300000-6d9a9c6c0fd8deaf930c"}, "peaks": [[173.532898, 39.0], [173.554001, 24.0], [227.034103, 19.0], [229.049194, 30.0], [255.0289, 70.0], [256.036011, 20.0], [257.044189, 20.0], [269.174713, 24.0], [284.031586, 464.0], [285.039093, 999.0], [286.042511, 65.0], [431.096588, 611.0], [432.100311, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Glu-Cys (delta mass: 342.2776 Da; putative annotation: N/A; putative formula: C21H42O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:3400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324835", "EXTRACTSCAN": "3296", "SCANS": "3296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0920000000-c1d9f8db8867f37c9a32"}, "peaks": [[86.023697, 110.0], [96.959503, 12.0], [102.9851, 13.0], [117.413101, 11.0], [120.011398, 188.0], [120.020699, 13.0], [127.050797, 15.0], [127.0868, 135.0], [128.025208, 21.0], [128.034302, 999.0], [153.065994, 70.0], [171.051804, 13.0], [171.059799, 20.0], [171.076706, 518.0], [179.045898, 12.0], [197.056702, 23.0], [213.034302, 18.0], [215.066299, 46.0], [220.0746, 33.0], [231.044006, 75.0], [241.181, 20.0], [249.054993, 326.0], [303.153595, 11.0], [329.269714, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A2_Hilic_neg:scan:7356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324836", "EXTRACTSCAN": "3297", "SCANS": "3297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-58bb8eb003204719a1eb"}, "peaks": [[72.0093, 11.0], [79.956497, 26.0], [81.047302, 19.0], [85.029602, 51.0], [93.044502, 107.0], [95.062897, 34.0], [110.0737, 47.0], [129.0168, 39.0], [136.053802, 49.0], [137.034103, 193.0], [153.582306, 23.0], [154.062103, 999.0], [196.110794, 48.0], [284.270691, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 4.0893 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B3_Hilic_neg:scan:268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324837", "EXTRACTSCAN": "3298", "SCANS": "3298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0649000000-489cd0719c9519a6797a"}, "peaks": [[71.013603, 23.0], [79.957298, 38.0], [83.046303, 11.0], [127.109703, 10.0], [135.045807, 19.0], [163.034302, 19.0], [163.073807, 14.0], [171.107101, 14.0], [183.012299, 359.0], [184.020996, 66.0], [185.003906, 69.0], [186.011307, 41.0], [187.014008, 16.0], [188.020493, 13.0], [196.900696, 28.0], [197.024704, 22.0], [197.032196, 10.0], [199.007507, 200.0], [199.132706, 10.0], [200.011307, 10.0], [200.0242, 12.0], [201.001999, 39.0], [201.015305, 14.0], [203.005203, 35.0], [209.020996, 29.0], [209.151306, 12.0], [213.015106, 15.0], [213.032394, 17.0], [214.914597, 62.0], [215.014496, 16.0], [216.009598, 21.0], [225.060394, 20.0], [227.050507, 16.0], [230.010498, 11.0], [239.072693, 17.0], [240.910706, 73.0], [243.044098, 13.0], [253.083298, 14.0], [258.920593, 133.0], [259.253693, 17.0], [271.078796, 20.0], [283.082306, 12.0], [285.111206, 47.0], [309.134613, 17.0], [309.151611, 100.0], [313.252106, 31.0], [327.16571, 999.0], [331.170013, 129.0], [331.263489, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 285.1221 Da; putative annotation: N/A; putative formula: C14H23NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:4918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324838", "EXTRACTSCAN": "3299", "SCANS": "3299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-2902000000-437ae5a137cacc180796"}, "peaks": [[61.988701, 140.0], [85.030098, 279.0], [89.025101, 15.0], [95.014503, 123.0], [99.009598, 10.0], [101.025101, 15.0], [103.004501, 13.0], [113.025101, 999.0], [115.004601, 24.0], [131.035995, 45.0], [133.015305, 35.0], [157.015594, 17.0], [175.026306, 554.0], [177.129898, 138.0], [191.109406, 12.0], [193.037003, 32.0], [221.120407, 40.0], [397.1539, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-OXOADIPATE (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:5583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324839", "EXTRACTSCAN": "3300", "SCANS": "3300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9600000000-f2da18fa1b67418da94d"}, "peaks": [[59.013199, 999.0], [69.033997, 52.0], [71.013298, 26.0], [71.049698, 22.0], [85.029503, 11.0], [87.008499, 31.0], [87.0448, 182.0], [95.013702, 65.0], [97.029297, 115.0], [113.024597, 13.0], [115.040001, 601.0], [129.667999, 10.0], [131.035004, 13.0], [141.019501, 37.0], [159.029907, 294.0], [185.009094, 64.0], [203.019394, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 545.2596 Da; putative annotation: N/A; putative formula: C35H36N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "720.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324840", "EXTRACTSCAN": "3301", "SCANS": "3301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1907020000-3c58e19d7d8280409e7b"}, "peaks": [[58.361599, 18.0], [59.013401, 17.0], [71.013496, 19.0], [75.0084, 10.0], [85.029404, 63.0], [92.064697, 10.0], [93.034103, 11.0], [95.013496, 22.0], [99.008499, 22.0], [103.003502, 29.0], [113.016197, 12.0], [113.024399, 436.0], [150.056305, 79.0], [157.013397, 13.0], [175.024597, 281.0], [175.0401, 12.0], [194.0457, 405.0], [349.201996, 999.0], [525.233398, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Phenylalanine (delta mass: 164.0052 Da; putative annotation: N/A; putative formula: C15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_60.84:scan:414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324841", "EXTRACTSCAN": "3302", "SCANS": "3302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0900000000-d2fe811a7975473be791"}, "peaks": [[59.013901, 62.0], [72.009399, 75.0], [91.055397, 17.0], [103.054298, 179.0], [125.966797, 11.0], [141.014801, 12.0], [141.0233, 31.0], [147.045105, 670.0], [148.046799, 34.0], [163.560898, 20.0], [164.071106, 999.0], [165.072098, 51.0], [186.988998, 11.0], [246.072998, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 340.1005 Da; putative annotation: N/A; putative formula: C10H8N14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324842", "EXTRACTSCAN": "3303", "SCANS": "3303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5905000000-53e2feaa578fff704815"}, "peaks": [[59.012798, 382.0], [71.012901, 368.0], [71.744698, 78.0], [74.152199, 83.0], [82.843399, 72.0], [84.749603, 78.0], [84.974197, 80.0], [85.028198, 84.0], [87.007698, 343.0], [89.023399, 575.0], [95.653702, 82.0], [101.023399, 316.0], [113.023399, 331.0], [119.033997, 254.0], [123.007698, 114.0], [123.324203, 74.0], [127.439796, 74.0], [129.018494, 150.0], [136.127502, 82.0], [138.2444, 77.0], [141.018402, 800.0], [143.033997, 121.0], [159.028793, 264.0], [161.044601, 139.0], [164.697601, 81.0], [174.685394, 82.0], [179.055496, 625.0], [185.934402, 86.0], [226.981293, 88.0], [231.077896, 90.0], [249.451996, 93.0], [250.057907, 81.0], [303.50531, 371.0], [303.522003, 127.0], [321.083099, 493.0], [339.092194, 168.0], [341.108093, 999.0], [353.020386, 104.0], [423.813904, 80.0], [492.58609, 81.0], [519.518372, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 3'-monophosphate (delta mass: 176.0548 Da; putative annotation: N/A; putative formula: C4H8N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324843", "EXTRACTSCAN": "3304", "SCANS": "3304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-6169000000-a57216ad076f058c98aa"}, "peaks": [[50.9888, 44.0], [53.6031, 45.0], [58.069401, 43.0], [58.351601, 48.0], [60.742001, 59.0], [62.6651, 51.0], [66.738701, 45.0], [71.3778, 43.0], [78.006104, 46.0], [78.958099, 350.0], [95.700401, 49.0], [96.968597, 93.0], [110.035103, 56.0], [120.224998, 59.0], [163.8806, 48.0], [175.039902, 63.0], [175.117798, 53.0], [201.591202, 54.0], [211.000702, 870.0], [216.8069, 71.0], [300.947906, 57.0], [303.496185, 77.0], [303.51239, 71.0], [322.044006, 999.0], [332.460205, 58.0], [332.773804, 48.0], [352.958008, 54.0], [439.68689, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 98.0727 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:4359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324844", "EXTRACTSCAN": "3305", "SCANS": "3305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-5913000000-4ceb7b709c48521841b1"}, "peaks": [[56.4314, 118.0], [59.012901, 511.0], [59.2682, 149.0], [71.013, 283.0], [83.013, 165.0], [84.750702, 121.0], [87.007599, 409.0], [89.0233, 999.0], [96.959099, 172.0], [101.023399, 538.0], [113.0233, 495.0], [115.075401, 969.0], [119.033997, 378.0], [129.085907, 138.0], [129.090897, 597.0], [138.970596, 130.0], [140.396103, 139.0], [143.033707, 205.0], [149.044693, 279.0], [161.044601, 240.0], [167.158401, 137.0], [179.055298, 274.0], [182.409805, 123.0], [216.4841, 299.0], [241.001801, 466.0], [274.197693, 131.0], [303.501801, 253.0], [323.096893, 167.0], [341.107788, 663.0], [373.371704, 146.0], [393.175598, 334.0], [439.051697, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 492.2003 Da; putative annotation: N/A; putative formula: C26H36O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:5386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324845", "EXTRACTSCAN": "3306", "SCANS": "3306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-9800000000-8255d9c9a66eeb1e5cc2"}, "peaks": [[50.173599, 129.0], [59.012798, 957.0], [66.6577, 129.0], [71.012802, 670.0], [71.340202, 154.0], [78.761299, 129.0], [89.0233, 999.0], [89.6996, 143.0], [101.0233, 451.0], [107.893898, 169.0], [113.023399, 367.0], [113.364601, 155.0], [116.272102, 135.0], [119.033897, 614.0], [119.842003, 130.0], [131.033798, 141.0], [143.034103, 187.0], [161.044495, 181.0], [179.055298, 478.0], [194.513901, 149.0], [219.1651, 219.0], [288.164398, 134.0], [495.935394, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9,10-Dihydroxy-12Z-octadecenoic acid (delta mass: 74.0371 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324846", "EXTRACTSCAN": "3307", "SCANS": "3307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0369000000-676b7fda14f6e753797a"}, "peaks": [[71.012299, 19.0], [89.023003, 24.0], [91.038803, 77.0], [99.080299, 12.0], [125.0961, 46.0], [127.111397, 58.0], [137.095703, 12.0], [139.111404, 18.0], [153.091003, 11.0], [155.106796, 45.0], [157.121796, 13.0], [165.090607, 33.0], [171.101807, 118.0], [183.101105, 21.0], [185.116302, 10.0], [187.096893, 10.0], [199.096802, 29.0], [200.104706, 10.0], [201.112396, 567.0], [203.128494, 12.0], [215.128296, 17.0], [216.989197, 15.0], [222.9991, 12.0], [275.150085, 26.0], [277.217194, 127.0], [282.980988, 17.0], [295.228088, 134.0], [313.238495, 999.0], [329.234314, 11.0], [387.274994, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 344.1621 Da; putative annotation: N/A; putative formula: C20H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_D5:scan:922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324847", "EXTRACTSCAN": "3308", "SCANS": "3308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ni-6903010000-270d9266e83c3f8117b3"}, "peaks": [[59.0131, 569.0], [65.907898, 56.0], [71.0131, 530.0], [73.0289, 115.0], [83.013397, 58.0], [85.028999, 111.0], [89.023903, 740.0], [101.024002, 443.0], [113.024399, 202.0], [119.034599, 102.0], [131.034897, 356.0], [137.023804, 92.0], [149.0457, 311.0], [153.056107, 63.0], [165.056107, 218.0], [166.027405, 254.0], [181.050598, 525.0], [182.020996, 67.0], [183.211899, 74.0], [191.056396, 259.0], [197.046005, 221.0], [332.807892, 68.0], [341.086792, 64.0], [343.157013, 109.0], [350.028198, 61.0], [361.165314, 999.0], [420.847687, 63.0], [475.45929, 70.0], [523.221008, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 176.1297 Da; putative annotation: N/A; putative formula: C11H16N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060139:scan:7409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324848", "EXTRACTSCAN": "3309", "SCANS": "3309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-dfb816d077f680a7ea21"}, "peaks": [[106.990303, 16.0], [113.0187, 179.0], [123.398697, 17.0], [124.0681, 107.0], [131.021103, 56.0], [149.154694, 133.0], [157.077606, 12.0], [175.017899, 338.0], [178.940598, 12.0], [191.170395, 13.0], [193.050903, 999.0], [204.149796, 11.0], [218.158905, 21.0], [289.273804, 13.0], [293.100891, 16.0], [294.146301, 16.0], [307.332092, 18.0], [309.198212, 20.0], [314.047485, 12.0], [325.27829, 53.0], [326.225006, 13.0], [337.231903, 32.0], [338.332001, 19.0], [339.14621, 25.0], [340.125092, 29.0], [351.24649, 35.0], [354.115295, 32.0], [355.162201, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloridzin - 40.0 eV (delta mass: 436.1352 Da; putative annotation: N/A; putative formula: C26H28S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:1482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324849", "EXTRACTSCAN": "3310", "SCANS": "3310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1940100000-8a3e7b146b0f79769b41"}, "peaks": [[80.964897, 15.0], [81.034203, 91.0], [83.013397, 44.0], [93.0345, 87.0], [107.013802, 17.0], [119.050201, 140.0], [123.045197, 369.0], [125.024399, 178.0], [135.045303, 18.0], [149.024307, 25.0], [151.003693, 78.0], [152.007706, 11.0], [167.035004, 999.0], [179.035004, 110.0], [189.055893, 22.0], [191.034897, 11.0], [229.087296, 13.0], [255.065598, 15.0], [271.024506, 15.0], [271.061096, 20.0], [272.065308, 13.0], [273.076996, 973.0], [300.027405, 16.0], [434.075287, 11.0], [434.118591, 16.0], [435.1297, 231.0], [871.482605, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 110.0373 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324850", "EXTRACTSCAN": "3311", "SCANS": "3311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4920000000-00a7e76240d3462f15a4"}, "peaks": [[54.615898, 33.0], [59.012501, 302.0], [61.9869, 97.0], [71.012497, 200.0], [85.028099, 61.0], [87.007103, 67.0], [89.023003, 551.0], [101.023003, 373.0], [109.028, 241.0], [113.023102, 139.0], [119.0336, 213.0], [123.0438, 69.0], [137.043396, 41.0], [143.033493, 54.0], [152.010498, 46.0], [153.018204, 999.0], [155.034195, 201.0], [174.955307, 44.0], [179.055496, 90.0], [225.016006, 77.0], [225.076599, 43.0], [260.629211, 41.0], [274.936005, 54.0], [297.061798, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11-Hydroxytephrosin (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:3299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324851", "EXTRACTSCAN": "3312", "SCANS": "3312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0190300000-459d1c313fa46fc67e27"}, "peaks": [[131.048996, 12.0], [149.059799, 32.0], [173.059799, 65.0], [175.039001, 18.0], [191.070496, 45.0], [217.050201, 999.0], [235.061203, 10.0], [367.082092, 62.0], [381.097809, 14.0], [382.105988, 26.0], [425.124512, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-[2-Hydroxy-4-(3-hydroxy-5-methylphenoxy)-6-methylphenyl]-3-methylbutane-2,3-diol (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_2:scan:1611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324852", "EXTRACTSCAN": "3313", "SCANS": "3313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0295000000-c9c90529d18e189fd8ca"}, "peaks": [[87.0438, 90.0], [122.036003, 29.0], [123.0439, 261.0], [137.059494, 19.0], [170.671906, 10.0], [173.244598, 11.0], [201.091202, 12.0], [207.102005, 95.0], [243.102493, 999.0], [284.340088, 12.0], [331.154999, 638.0], [353.13559, 36.0], [380.7211, 12.0], [399.143707, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MLS000877024 CollisionEnergy:102040 (delta mass: 190.0476 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_7:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324853", "EXTRACTSCAN": "3314", "SCANS": "3314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0920000000-a36b9a91cd6f4f73e50a"}, "peaks": [[107.012604, 38.0], [109.028099, 23.0], [113.023003, 23.0], [125.023102, 31.0], [135.0439, 453.0], [151.002594, 999.0], [161.023499, 10.0], [165.018295, 12.0], [169.013504, 25.0], [175.002808, 97.0], [193.013397, 35.0], [287.056, 525.0], [301.071106, 45.0], [311.054596, 12.0], [477.102386, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 388.1526 Da; putative annotation: N/A; putative formula: C16H21N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096863_n:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324854", "EXTRACTSCAN": "3315", "SCANS": "3315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005j-7917000000-84671873384d9b744b31"}, "peaks": [[50.966499, 39.0], [59.012402, 594.0], [71.012398, 395.0], [72.9916, 38.0], [75.007202, 63.0], [85.027901, 59.0], [87.0075, 50.0], [89.022903, 631.0], [101.023201, 80.0], [113.022697, 129.0], [131.033401, 44.0], [149.044205, 42.0], [166.026199, 286.0], [175.096603, 999.0], [181.049606, 670.0], [190.063599, 81.0], [195.062897, 65.0], [205.0867, 105.0], [207.964401, 46.0], [229.050201, 286.0], [233.082504, 50.0], [256.694794, 43.0], [323.093201, 114.0], [337.1073, 41.0], [338.115387, 178.0], [354.917206, 46.0], [369.094788, 68.0], [369.137787, 79.0], [374.928009, 48.0], [375.14389, 59.0], [384.121613, 92.0], [387.145813, 257.0], [391.1008, 72.0], [399.145386, 864.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 252.1362 Da; putative annotation: N/A; putative formula: C14H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324855", "EXTRACTSCAN": "3316", "SCANS": "3316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-5901010000-4ab2f74205a12fa8fccc"}, "peaks": [[59.012402, 348.0], [71.012299, 528.0], [73.289803, 223.0], [89.022797, 999.0], [101.023399, 312.0], [113.023003, 818.0], [119.0336, 428.0], [161.043701, 425.0], [165.055206, 407.0], [165.337402, 220.0], [176.507202, 259.0], [179.055496, 376.0], [188.053299, 250.0], [190.868393, 251.0], [313.705994, 239.0], [341.110413, 384.0], [547.240112, 621.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 824.3825 Da; putative annotation: N/A; putative formula: C54H52N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-ACR12c:scan:16488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324856", "EXTRACTSCAN": "3317", "SCANS": "3317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3900000000-7abb67602a8c00dd933f"}, "peaks": [[71.012001, 61.0], [72.991501, 139.0], [75.007103, 131.0], [85.027802, 216.0], [87.007103, 27.0], [89.022797, 18.0], [95.012199, 72.0], [97.1101, 12.0], [97.195198, 11.0], [99.043404, 16.0], [101.022903, 28.0], [103.002197, 61.0], [112.986801, 17.0], [113.014702, 25.0], [113.022903, 999.0], [113.030998, 28.0], [115.002403, 18.0], [116.981201, 120.0], [118.400597, 10.0], [124.069603, 11.0], [127.038597, 28.0], [129.017502, 25.0], [131.033295, 20.0], [133.012497, 26.0], [158.992798, 20.0], [171.028702, 12.0], [175.023605, 396.0], [193.034195, 209.0], [213.018707, 13.0], [233.029099, 83.0], [251.040802, 17.0], [309.047485, 21.0], [412.653809, 12.0], [439.323395, 15.0], [541.235229, 11.0], [621.656128, 12.0], [839.404785, 76.0], [897.411621, 51.0], [955.418884, 65.0], [966.333679, 15.0], [999.408325, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 502.1476 Da; putative annotation: N/A; putative formula: C25H26O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SIR24c:scan:6544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324857", "EXTRACTSCAN": "3318", "SCANS": "3318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-7367ccb15946a30be17e"}, "peaks": [[67.017303, 15.0], [72.991402, 18.0], [83.012299, 15.0], [85.027802, 215.0], [96.958397, 11.0], [111.007202, 999.0], [129.017807, 108.0], [145.027298, 12.0], [154.997192, 195.0], [165.038696, 11.0], [173.007797, 313.0], [173.0233, 10.0], [193.049805, 25.0], [307.082092, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM848751 Flufenoxuron|N-[[4-[2-chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl]carbamoyl]-2,6-difluorobenzamide (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080604:Pesticide_Mix3_neg:scan:2305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324858", "EXTRACTSCAN": "3319", "SCANS": "3319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-116r-0925300000-c4747fa3c2a279996166"}, "peaks": [[76.018799, 44.0], [84.990501, 14.0], [91.925598, 13.0], [93.014397, 101.0], [95.013802, 80.0], [104.014099, 262.0], [109.986298, 107.0], [112.986099, 11.0], [113.021103, 508.0], [113.023102, 15.0], [124.0205, 111.0], [150.023804, 133.0], [156.027206, 995.0], [168.010406, 14.0], [178.988297, 320.0], [194.983398, 430.0], [222.978394, 52.0], [224.014801, 47.0], [238.048904, 35.0], [248.033493, 49.0], [256.015411, 26.0], [266.043396, 25.0], [268.039612, 16.0], [269.037201, 86.0], [283.001892, 63.0], [284.010315, 172.0], [289.044098, 179.0], [304.016388, 999.0], [327.015686, 15.0], [329.011902, 830.0], [348.006989, 10.0], [390.980103, 12.0], [411.040985, 326.0], [444.024597, 38.0], [447.01709, 177.0], [455.030304, 11.0], [467.023987, 217.0], [487.030701, 437.0], [491.008087, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 794.3696 Da; putative annotation: N/A; putative formula: C57H50N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1544.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_3:scan:6292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324859", "EXTRACTSCAN": "3320", "SCANS": "3320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019100400-00c35bc7fd4881840e70"}, "peaks": [[202.078796, 71.0], [205.196396, 10.0], [259.243195, 55.0], [281.249298, 10.0], [303.233185, 999.0], [304.236603, 269.0], [446.304901, 34.0], [464.314697, 164.0], [465.317291, 38.0], [750.543274, 370.0], [751.546692, 316.0], [1498.892578, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00586 PE 38:4 (delta mass: 81.9979 Da; putative annotation: N/A; putative formula: C4H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:10712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324860", "EXTRACTSCAN": "3321", "SCANS": "3321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0169000200-36a6580a177b9be1b4d3"}, "peaks": [[59.012402, 38.0], [78.957497, 74.0], [121.999199, 11.0], [140.009903, 83.0], [196.036301, 61.0], [205.194504, 22.0], [259.241608, 80.0], [283.261993, 609.0], [284.265808, 25.0], [303.230591, 999.0], [304.234314, 40.0], [480.30661, 55.0], [766.534912, 231.0], [767.538513, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 276.2088 Da; putative annotation: N/A; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:12425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324861", "EXTRACTSCAN": "3322", "SCANS": "3322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kbo-9551000000-d7b911b9ad149defa599"}, "peaks": [[51.9258, 51.0], [52.135799, 49.0], [53.911999, 56.0], [54.298801, 63.0], [54.3181, 59.0], [58.577099, 63.0], [59.0121, 65.0], [59.013199, 611.0], [59.470798, 75.0], [60.016399, 80.0], [67.167297, 63.0], [69.799103, 58.0], [71.013397, 526.0], [73.029198, 125.0], [77.503799, 65.0], [85.029099, 95.0], [87.0084, 145.0], [89.0242, 999.0], [96.823898, 61.0], [97.834396, 77.0], [101.024498, 605.0], [108.929901, 68.0], [112.985901, 155.0], [113.024498, 426.0], [119.034897, 312.0], [125.024399, 162.0], [161.0457, 82.0], [171.1026, 133.0], [175.746201, 81.0], [179.055496, 125.0], [195.139099, 105.0], [235.1707, 111.0], [275.201508, 533.0], [276.204498, 104.0], [293.212097, 882.0], [294.215302, 258.0], [305.865601, 77.0], [317.212585, 93.0], [341.109192, 120.0], [385.436401, 85.0], [391.549408, 104.0], [421.195007, 81.0], [577.670776, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 300.0482 Da; putative annotation: N/A; putative formula: C12H12O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:9915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324862", "EXTRACTSCAN": "3323", "SCANS": "3323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4579500000-e368165db4a022d9c933"}, "peaks": [[59.011799, 21.0], [59.013199, 87.0], [62.997601, 20.0], [66.239502, 21.0], [66.5914, 23.0], [71.013298, 57.0], [76.205399, 22.0], [83.049896, 135.0], [85.256104, 23.0], [88.252502, 20.0], [88.894096, 21.0], [89.024101, 92.0], [91.913498, 37.0], [109.029503, 58.0], [114.3311, 21.0], [121.029404, 215.0], [122.283798, 26.0], [125.024002, 26.0], [147.044998, 53.0], [161.061005, 23.0], [167.113495, 22.0], [169.014206, 106.0], [179.071396, 65.0], [199.729904, 23.0], [205.0867, 601.0], [205.095795, 44.0], [235.822906, 30.0], [272.033112, 33.0], [279.140106, 23.0], [279.275085, 22.0], [285.040405, 125.0], [286.048004, 97.0], [300.998688, 65.0], [311.061493, 23.0], [327.123688, 999.0], [373.313202, 26.0], [419.621613, 25.0], [431.616486, 27.0], [477.1185, 434.0], [477.17569, 94.0], [478.121704, 142.0], [627.170288, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-7-methyl-8-oxo-3-propyl-1H-2-benzopyran-7-yl ester (delta mass: 402.1846 Da; putative annotation: N/A; putative formula: C27H22N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_RE3_01_8489:scan:481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324863", "EXTRACTSCAN": "3324", "SCANS": "3324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00m0-0930000000-99b5d37d4d25e042fd29"}, "peaks": [[80.241997, 11.0], [100.018204, 12.0], [106.047302, 36.0], [107.051003, 109.0], [109.030701, 13.0], [121.067596, 31.0], [122.035797, 48.0], [123.080399, 62.0], [135.045395, 433.0], [136.0513, 16.0], [137.060898, 255.0], [137.098495, 28.0], [147.0448, 14.0], [149.060303, 192.0], [149.103607, 18.0], [154.028793, 10.0], [163.040604, 13.0], [163.076004, 26.0], [165.091507, 73.0], [167.070007, 12.0], [175.110596, 48.0], [176.086197, 50.0], [177.091904, 198.0], [180.043106, 422.0], [181.050797, 660.0], [182.058197, 18.0], [188.043594, 10.0], [190.057098, 11.0], [191.069, 16.0], [191.108505, 41.0], [193.134903, 12.0], [199.083801, 10.0], [201.091095, 34.0], [204.076004, 21.0], [217.087204, 21.0], [219.104004, 999.0], [220.106003, 53.0], [237.112595, 48.0], [238.1138, 15.0], [325.147888, 10.0], [357.174286, 11.0], [401.161011, 261.0], [402.15799, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307802 Ginkgolide C (delta mass: 424.163 Da; putative annotation: N/A; putative formula: C15H28N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8382:scan:303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324864", "EXTRACTSCAN": "3325", "SCANS": "3325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0629200000-6bf8a490a7395c00d101"}, "peaks": [[101.027802, 15.0], [113.025002, 136.0], [125.024696, 385.0], [129.022095, 11.0], [135.045593, 16.0], [141.017807, 117.0], [146.033096, 19.0], [156.061905, 11.0], [165.090607, 13.0], [167.111496, 14.0], [177.0867, 14.0], [179.112701, 13.0], [191.072906, 15.0], [191.113098, 13.0], [192.002106, 13.0], [195.020096, 12.0], [195.100998, 30.0], [197.011597, 18.0], [197.047195, 14.0], [203.064407, 14.0], [209.109406, 22.0], [216.048798, 12.0], [225.1147, 38.0], [227.578293, 10.0], [228.046204, 22.0], [230.095505, 14.0], [231.142197, 18.0], [247.0952, 21.0], [251.128403, 14.0], [259.131287, 48.0], [275.127686, 12.0], [277.142792, 68.0], [281.141907, 22.0], [292.096405, 12.0], [303.116791, 13.0], [321.130188, 34.0], [322.1409, 14.0], [365.125092, 90.0], [367.138885, 13.0], [382.611908, 16.0], [383.135498, 999.0], [384.139496, 61.0], [395.135498, 19.0], [411.130798, 109.0], [439.127899, 216.0], [440.148712, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid (delta mass: 100.0165 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085779:RT_Jake_PPL_Blank_1neg:scan:1503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324865", "EXTRACTSCAN": "3326", "SCANS": "3326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-2940000000-1d061347dba89ded94a1"}, "peaks": [[83.048897, 13.0], [97.0644, 25.0], [99.007301, 431.0], [117.017899, 37.0], [125.095901, 699.0], [156.893906, 12.0], [169.0858, 19.0], [173.081207, 11.0], [187.096695, 999.0], [225.113205, 27.0], [261.134308, 923.0], [293.101501, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:4492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324866", "EXTRACTSCAN": "3327", "SCANS": "3327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5920000000-9beab1ba4e2f77965765"}, "peaks": [[50.6348, 37.0], [50.956501, 32.0], [51.1227, 30.0], [52.491299, 37.0], [52.5009, 40.0], [54.026901, 34.0], [55.0858, 34.0], [55.9804, 36.0], [58.858799, 39.0], [59.515598, 36.0], [60.032299, 35.0], [64.883904, 35.0], [70.325996, 42.0], [77.048698, 45.0], [81.863503, 38.0], [87.0084, 235.0], [89.126099, 40.0], [90.413498, 45.0], [94.453003, 41.0], [99.0448, 44.0], [99.347099, 36.0], [101.262398, 38.0], [107.841202, 37.0], [110.494301, 41.0], [111.008698, 999.0], [112.011902, 67.0], [126.988701, 56.0], [128.609695, 41.0], [143.035004, 186.0], [154.983704, 54.0], [173.009094, 109.0], [173.045807, 66.0], [180.005203, 39.0], [195.0439, 38.0], [205.0354, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 100.016 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:1359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324867", "EXTRACTSCAN": "3328", "SCANS": "3328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9610000000-57f83828afe90622d7f6"}, "peaks": [[54.7985, 104.0], [55.804699, 107.0], [59.0131, 468.0], [61.983898, 97.0], [64.034698, 102.0], [64.276901, 130.0], [66.1101, 130.0], [66.715897, 104.0], [71.013199, 319.0], [73.028801, 172.0], [81.1213, 114.0], [82.018402, 102.0], [87.008301, 452.0], [87.961998, 110.0], [89.023903, 618.0], [91.913597, 167.0], [101.0243, 273.0], [111.020203, 150.0], [113.0242, 186.0], [117.019203, 999.0], [119.035004, 220.0], [127.001297, 123.0], [176.977798, 283.0], [184.192703, 116.0], [208.954697, 123.0], [225.547195, 134.0], [234.933105, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 301.1886 Da; putative annotation: N/A; putative formula: C15H27NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RZM_GW-9591-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run664:scan:1974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324868", "EXTRACTSCAN": "3329", "SCANS": "3329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9200000000-54249d67445d99f95826"}, "peaks": [[53.791401, 16.0], [55.018299, 43.0], [55.833302, 19.0], [58.005299, 64.0], [59.013199, 361.0], [60.464699, 17.0], [71.013298, 990.0], [72.9925, 70.0], [80.964203, 18.0], [85.029099, 72.0], [87.0084, 67.0], [89.024101, 927.0], [89.768097, 16.0], [90.379402, 16.0], [95.013702, 42.0], [99.008698, 999.0], [101.0243, 100.0], [113.024498, 170.0], [119.034798, 76.0], [125.0243, 70.0], [143.035095, 72.0], [149.0457, 30.0], [151.003296, 35.0], [153.330093, 20.0], [161.045593, 89.0], [165.019302, 31.0], [179.056198, 403.0], [300.059113, 57.0], [300.181091, 112.0], [311.493195, 21.0], [318.069397, 26.0], [331.643799, 19.0], [367.821198, 21.0], [432.125, 24.0], [451.980804, 23.0], [480.12439, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 136.0618 Da; putative annotation: N/A; putative formula: C3H4N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324869", "EXTRACTSCAN": "3330", "SCANS": "3330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0931000000-5bb3eb7eca398c0d4766"}, "peaks": [[59.012402, 11.0], [106.0411, 10.0], [109.028198, 111.0], [120.441704, 11.0], [121.028297, 29.0], [135.044098, 999.0], [136.047394, 11.0], [137.059799, 19.0], [146.036606, 21.0], [147.044998, 10.0], [149.059906, 17.0], [159.044006, 10.0], [161.023605, 99.0], [161.059906, 111.0], [179.034195, 810.0], [180.037003, 11.0], [181.049606, 47.0], [205.049393, 13.0], [225.091904, 11.0], [240.042801, 50.0], [241.050797, 43.0], [241.123306, 342.0], [255.066605, 120.0], [256.073608, 16.0], [267.102509, 57.0], [271.0979, 64.0], [271.127197, 11.0], [285.11319, 50.0], [297.077515, 10.0], [297.111908, 17.0], [315.052185, 17.0], [315.087799, 96.0], [315.124512, 167.0], [315.180908, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 37.9744 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:5964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324870", "EXTRACTSCAN": "3331", "SCANS": "3331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8960000000-af3e20bea1d42b4df397"}, "peaks": [[36.966, 666.0], [43.2393, 285.0], [44.997002, 285.0], [59.012001, 999.0], [61.9841, 285.0], [69.034103, 285.0], [71.008598, 666.0], [73.027702, 666.0], [81.030296, 285.0], [83.013298, 666.0], [89.024002, 333.0], [90.216103, 285.0], [91.022797, 285.0], [97.029198, 285.0], [99.040001, 285.0], [101.0233, 999.0], [113.023697, 285.0], [115.036201, 285.0], [119.033203, 666.0], [124.076599, 285.0], [126.9991, 285.0], [128.035507, 285.0], [131.031403, 285.0], [143.030106, 333.0], [155.072693, 285.0], [161.046295, 666.0], [166.973007, 333.0], [170.990402, 666.0], [179.055603, 333.0], [180.969498, 285.0], [183.072205, 285.0], [185.041794, 285.0], [201.010696, 285.0], [205.031693, 285.0], [209.161606, 285.0], [217.101593, 285.0], [221.070602, 999.0], [222.575607, 285.0], [223.0728, 285.0], [227.023804, 285.0], [228.081696, 285.0], [229.005905, 285.0], [247.044998, 285.0], [247.1577, 285.0], [251.008194, 285.0], [259.024689, 285.0], [263.075714, 285.0], [276.963409, 285.0], [317.082611, 285.0], [334.968689, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sibiricose A5 (delta mass: 46.0148 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_RC4_01_8478:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324871", "EXTRACTSCAN": "3332", "SCANS": "3332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0900030000-6be8f44d46161efa7dc6"}, "peaks": [[119.0354, 28.0], [132.020493, 21.0], [149.042404, 11.0], [160.0168, 156.0], [175.040405, 999.0], [179.054306, 68.0], [193.0522, 122.0], [248.642303, 14.0], [337.096405, 23.0], [341.109589, 61.0], [517.155579, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 458.2607 Da; putative annotation: N/A; putative formula: C34H34O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_GC7_01_8418:scan:332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324872", "EXTRACTSCAN": "3333", "SCANS": "3333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0921120000-bad9d03884a4a6b08e2f"}, "peaks": [[101.020401, 26.0], [122.020897, 82.0], [134.0578, 202.0], [144.0457, 96.0], [158.061996, 97.0], [162.054703, 999.0], [162.165604, 48.0], [164.032196, 79.0], [209.087997, 63.0], [213.0952, 76.0], [236.111404, 132.0], [245.073395, 62.0], [290.160492, 56.0], [308.088287, 47.0], [356.171112, 100.0], [357.146698, 65.0], [380.19751, 55.0], [398.184906, 79.0], [443.215698, 53.0], [444.23999, 82.0], [451.111298, 47.0], [453.024292, 49.0], [500.227203, 146.0], [529.260803, 68.0], [543.259216, 83.0], [559.280273, 84.0], [603.286926, 48.0], [620.319824, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 200.1512 Da; putative annotation: N/A; putative formula: C10H20N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324873", "EXTRACTSCAN": "3334", "SCANS": "3334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1539000000-e7e90045b2fe4b6538cd"}, "peaks": [[71.048798, 60.0], [73.028099, 17.0], [87.007202, 65.0], [99.043701, 13.0], [109.0644, 32.0], [111.080101, 184.0], [123.0802, 11.0], [124.051498, 11.0], [139.075195, 16.0], [147.080093, 12.0], [149.095901, 262.0], [151.111603, 17.0], [163.111801, 10.0], [175.111801, 105.0], [177.090897, 16.0], [189.127502, 83.0], [192.115097, 12.0], [193.122604, 27.0], [209.117798, 18.0], [210.125397, 80.0], [215.143402, 21.0], [237.1129, 25.0], [250.157303, 33.0], [269.139404, 352.0], [295.154999, 18.0], [309.170593, 223.0], [327.181213, 999.0], [381.229187, 12.0], [399.238708, 37.0], [421.259613, 20.0], [439.269989, 79.0], [491.301514, 28.0], [509.311493, 26.0], [527.322876, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cys-Gly (delta mass: 452.3306 Da; putative annotation: N/A; putative formula: C31H40N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:5395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324874", "EXTRACTSCAN": "3335", "SCANS": "3335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-8e3bd8d0506f8f38d16c"}, "peaks": [[61.987, 15.0], [74.023399, 46.0], [99.055199, 24.0], [143.045303, 247.0], [170.033707, 14.0], [177.033401, 999.0], [469.334015, 73.0], [485.313599, 21.0], [551.388123, 10.0], [595.378174, 10.0], [629.362915, 17.0], [629.516296, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_C4_70:scan:619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324875", "EXTRACTSCAN": "3336", "SCANS": "3336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0900000000-5bdbb77612191c0e6401"}, "peaks": [[57.974602, 14.0], [104.037697, 33.0], [117.045799, 104.0], [119.053596, 14.0], [148.000504, 13.0], [148.009903, 999.0], [148.022003, 38.0], [163.021805, 18.0], [163.033401, 959.0], [207.023499, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 133.1452 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_2_of_4_MeOHExt__Run51:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324876", "EXTRACTSCAN": "3337", "SCANS": "3337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2c-0960000000-a8519c4b7492ee5f2c8a"}, "peaks": [[66.0336, 39.0], [82.028397, 43.0], [108.044197, 21.0], [110.023499, 999.0], [111.018799, 84.0], [111.026802, 35.0], [117.017899, 17.0], [122.023697, 26.0], [130.086304, 56.0], [138.018295, 15.0], [140.034195, 153.0], [152.034302, 259.0], [153.029297, 129.0], [182.045395, 15.0], [199.181, 37.0], [200.055893, 626.0], [201.058899, 41.0], [242.175995, 23.0], [243.062195, 379.0], [243.171494, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 904.5044 Da; putative annotation: N/A; putative formula: C46H72N4O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1261.710000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:7495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324877", "EXTRACTSCAN": "3338", "SCANS": "3338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-feef490121267d9e1abf"}, "peaks": [[73.828697, 44.0], [81.881203, 39.0], [96.119698, 39.0], [164.040604, 42.0], [179.109695, 53.0], [245.155807, 124.0], [289.145386, 49.0], [311.205292, 57.0], [313.219086, 157.0], [339.199402, 243.0], [357.208496, 999.0], [624.264893, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of AICA ribonucleotide CollisionEnergy:102040 (delta mass: 338.0615 Da; putative annotation: N/A; putative formula: C12H22N2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_E1-E12_NEG:scan:565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324878", "EXTRACTSCAN": "3339", "SCANS": "3339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7119000000-256f071e00340771a0b4"}, "peaks": [[78.955002, 20.0], [78.9562, 21.0], [78.958603, 502.0], [96.965897, 22.0], [96.969101, 441.0], [125.046303, 76.0], [150.979507, 81.0], [158.925293, 10.0], [173.523605, 25.0], [211.000595, 144.0], [294.048309, 37.0], [337.021088, 23.0], [337.032288, 31.0], [337.054504, 999.0], [338.057892, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00199 PE 38:3 (delta mass: 68.0596 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "836.615000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlNG-3_Neg_high:scan:8726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324879", "EXTRACTSCAN": "3340", "SCANS": "3340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0039000200-b5f7f99d5b98a8f6940e"}, "peaks": [[140.010406, 20.0], [196.035507, 15.0], [196.037003, 16.0], [281.244293, 24.0], [281.246796, 30.0], [281.249298, 23.0], [282.244507, 16.0], [282.247009, 30.0], [282.249512, 43.0], [282.252106, 37.0], [282.254608, 22.0], [283.25, 15.0], [283.252594, 33.0], [283.255096, 81.0], [283.25769, 177.0], [283.260193, 285.0], [283.262787, 332.0], [283.265411, 236.0], [283.267914, 128.0], [283.270508, 33.0], [305.227295, 19.0], [305.230194, 30.0], [305.233093, 34.0], [305.235901, 75.0], [305.2388, 239.0], [305.241699, 552.0], [305.244507, 893.0], [305.247406, 999.0], [305.250214, 689.0], [305.253113, 363.0], [305.256012, 101.0], [305.258789, 20.0], [462.293091, 16.0], [480.291901, 21.0], [480.297607, 44.0], [480.303192, 69.0], [480.308899, 71.0], [480.314514, 46.0], [480.32019, 23.0], [768.510071, 23.0], [768.521484, 78.0], [768.53302, 160.0], [768.544373, 248.0], [768.555908, 250.0], [768.567322, 162.0], [768.578674, 79.0], [768.59021, 22.0], [776.57843, 17.0], [776.590027, 25.0], [776.601624, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Isopropylmalic acid (delta mass: 325.165 Da; putative annotation: N/A; putative formula: C16H19N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:1956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324880", "EXTRACTSCAN": "3341", "SCANS": "3341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-f3001b0bb25a3c272a2d"}, "peaks": [[85.067497, 42.0], [113.062103, 82.0], [115.040703, 158.0], [129.061096, 13.0], [131.072693, 25.0], [157.050797, 49.0], [175.061295, 999.0], [324.160614, 19.0], [408.107697, 13.0], [410.12381, 28.0], [410.15799, 11.0], [426.197693, 14.0], [426.229309, 34.0], [454.120514, 10.0], [456.260101, 36.0], [500.240387, 40.0], [500.2677, 73.0], [500.304596, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 36.9795 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_B:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324881", "EXTRACTSCAN": "3342", "SCANS": "3342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1970000000-6ffda755c325b45ba2b1"}, "peaks": [[50.509998, 11.0], [56.480701, 11.0], [57.033001, 22.0], [59.012402, 18.0], [71.012299, 15.0], [71.568604, 59.0], [76.233299, 11.0], [85.027901, 53.0], [99.007301, 137.0], [100.010696, 15.0], [129.018097, 999.0], [130.0215, 133.0], [132.0103, 18.0], [134.005798, 22.0], [141.017197, 11.0], [154.945801, 88.0], [159.028, 82.0], [172.956497, 26.0], [177.039307, 471.0], [178.043106, 100.0], [213.016495, 224.0], [213.149506, 59.0], [213.185303, 880.0], [213.963898, 88.0], [214.019608, 66.0], [214.152802, 17.0], [214.188705, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric acid (delta mass: 59.9789 Da; putative annotation: N/A; putative formula: N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:3173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324882", "EXTRACTSCAN": "3343", "SCANS": "3343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-0d0cd4865548da0d9636"}, "peaks": [[69.008499, 41.0], [69.008797, 93.0], [69.009003, 150.0], [69.0093, 164.0], [69.009598, 111.0], [69.009804, 57.0], [71.013, 44.0], [71.013298, 87.0], [71.013603, 131.0], [71.013802, 125.0], [71.014099, 78.0], [71.014397, 36.0], [96.019302, 81.0], [96.019798, 184.0], [96.020203, 295.0], [96.020699, 319.0], [96.021103, 216.0], [96.021599, 112.0], [97.003899, 41.0], [97.004402, 61.0], [97.004799, 55.0], [97.005302, 34.0], [112.987297, 59.0], [112.9879, 95.0], [112.988503, 103.0], [112.988998, 70.0], [112.989601, 36.0], [124.013298, 117.0], [124.014, 390.0], [124.014603, 713.0], [124.015297, 999.0], [124.0159, 854.0], [124.016602, 519.0], [124.017197, 210.0], [124.017899, 61.0], [125.018097, 59.0], [125.0187, 79.0], [125.019402, 64.0], [125.020103, 38.0], [142.025803, 48.0], [142.026596, 41.0], [167.018494, 100.0], [167.019501, 246.0], [167.020599, 404.0], [167.021606, 462.0], [167.022598, 324.0], [167.023605, 175.0], [167.024704, 55.0], [168.024094, 37.0], [168.025208, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric Acid - 40.0 eV (delta mass: 358.0389 Da; putative annotation: N/A; putative formula: C13H15N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:3182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324883", "EXTRACTSCAN": "3344", "SCANS": "3344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1900000000-620931d615e6777ddace"}, "peaks": [[69.008499, 20.0], [69.008797, 50.0], [69.009003, 82.0], [69.0093, 93.0], [69.009598, 64.0], [69.009903, 33.0], [96.019302, 64.0], [96.019798, 147.0], [96.020203, 237.0], [96.020699, 257.0], [96.021103, 174.0], [96.021599, 90.0], [96.022003, 27.0], [97.003899, 30.0], [97.004303, 45.0], [97.004799, 42.0], [97.005302, 26.0], [124.012703, 34.0], [124.013298, 123.0], [124.014, 397.0], [124.014702, 719.0], [124.015297, 999.0], [124.015999, 844.0], [124.016602, 509.0], [124.017303, 199.0], [124.017899, 55.0], [124.0186, 20.0], [125.017998, 32.0], [125.0186, 43.0], [125.019302, 34.0], [125.019897, 20.0], [133.985001, 23.0], [142.0242, 25.0], [142.024994, 46.0], [142.025803, 65.0], [142.026596, 57.0], [142.027405, 35.0], [167.017502, 54.0], [167.0186, 197.0], [167.019608, 463.0], [167.020599, 753.0], [167.021606, 842.0], [167.022705, 582.0], [167.023697, 309.0], [167.024704, 92.0], [167.025696, 28.0], [168.022797, 31.0], [168.023895, 51.0], [168.024902, 56.0], [168.025894, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uric acid (delta mass: 37.9689 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:3208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324884", "EXTRACTSCAN": "3345", "SCANS": "3345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-06256a52113d19055fd1"}, "peaks": [[69.008499, 51.0], [69.008797, 101.0], [69.009102, 152.0], [69.0093, 146.0], [69.009598, 91.0], [69.009903, 41.0], [96.018898, 29.0], [96.019402, 97.0], [96.019798, 200.0], [96.020203, 310.0], [96.020699, 312.0], [96.021103, 201.0], [96.021599, 96.0], [97.003403, 28.0], [97.003899, 53.0], [97.004303, 75.0], [97.004799, 66.0], [97.005302, 40.0], [124.012604, 35.0], [124.013298, 126.0], [124.013901, 404.0], [124.014603, 725.0], [124.015198, 999.0], [124.0159, 836.0], [124.016602, 502.0], [124.017197, 194.0], [124.017899, 53.0], [125.017403, 34.0], [125.017998, 60.0], [125.0187, 79.0], [125.019402, 62.0], [125.019997, 36.0], [125.024002, 31.0], [125.024696, 35.0], [142.024902, 37.0], [142.025696, 53.0], [142.026505, 47.0], [142.027298, 29.0], [166.833405, 36.0], [166.834503, 29.0], [167.018402, 96.0], [167.019394, 246.0], [167.020401, 407.0], [167.0215, 476.0], [167.022507, 340.0], [167.023499, 187.0], [167.024506, 61.0], [168.024002, 42.0], [168.025101, 46.0], [168.026093, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine; LC-tDDA; CE10 (delta mass: 204.09 Da; putative annotation: N/A; putative formula: C11H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S3_W1:scan:2124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324885", "EXTRACTSCAN": "3346", "SCANS": "3346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0790100000-b9141aeb6f79040a41b8"}, "peaks": [[108.019402, 21.0], [114.056801, 12.0], [130.087799, 19.0], [133.016205, 55.0], [150.042496, 733.0], [164.072601, 16.0], [186.126907, 16.0], [282.083588, 999.0], [283.165985, 19.0], [317.149689, 40.0], [327.122406, 26.0], [486.120209, 25.0], [486.228088, 78.0], [486.259888, 38.0], [486.277008, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 41.7265 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.749000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324886", "EXTRACTSCAN": "3347", "SCANS": "3347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9130000000-d1dd5c75b74b1ff9ba89"}, "peaks": [[62.963501, 23.0], [71.012901, 10.0], [78.958603, 999.0], [92.043701, 14.0], [92.927803, 260.0], [94.924896, 142.0], [96.969498, 153.0], [120.954102, 93.0], [138.906601, 13.0], [138.966003, 19.0], [152.9823, 54.0], [168.031693, 142.0], [170.995102, 11.0], [240.982697, 12.0], [241.007706, 314.0], [242.0112, 33.0], [242.075699, 227.0], [242.098694, 18.0], [243.013901, 15.0], [243.080704, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 174.0523 Da; putative annotation: N/A; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_108LM_SKWD-24-1-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run193:scan:4794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324887", "EXTRACTSCAN": "3348", "SCANS": "3348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r6-2904030000-f282b603fdcb3301c4fd"}, "peaks": [[59.013199, 33.0], [71.013397, 69.0], [73.028999, 88.0], [83.049797, 18.0], [85.028999, 21.0], [89.0242, 146.0], [93.034401, 188.0], [99.008698, 34.0], [99.044899, 27.0], [101.024399, 53.0], [109.028999, 16.0], [111.044998, 103.0], [113.024498, 70.0], [119.035004, 60.0], [129.018997, 20.0], [131.034805, 11.0], [137.024399, 70.0], [143.035202, 39.0], [155.034805, 81.0], [161.024307, 18.0], [161.045502, 71.0], [173.045395, 999.0], [179.035202, 26.0], [179.056107, 111.0], [191.056107, 203.0], [306.014008, 10.0], [341.108795, 961.0], [353.088715, 26.0], [515.15387, 688.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Phe (delta mass: 211.0617 Da; putative annotation: N/A; putative formula: C7H10N5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:15-2:scan:850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324888", "EXTRACTSCAN": "3349", "SCANS": "3349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1409000000-026dded21f3e7930bfd6"}, "peaks": [[61.9883, 37.0], [71.0252, 146.0], [91.055496, 32.0], [146.061295, 40.0], [147.045395, 114.0], [163.087906, 67.0], [164.072006, 126.0], [175.088196, 178.0], [206.544006, 44.0], [210.054596, 12.0], [250.123901, 27.0], [311.139496, 999.0], [522.200928, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Oxononanoic acid (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001_134-17:scan:842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324889", "EXTRACTSCAN": "3350", "SCANS": "3350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-9693908bb5ff7fd572a3"}, "peaks": [[57.0331, 40.0], [60.839401, 11.0], [60.841999, 17.0], [69.032997, 10.0], [99.080101, 10.0], [111.080299, 51.0], [125.095901, 44.0], [127.111702, 95.0], [153.091202, 86.0], [157.085999, 23.0], [171.101807, 999.0], [187.096298, 15.0], [197.116898, 11.0], [215.0103, 44.0], [215.092606, 80.0], [215.128296, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 684.2335 Da; putative annotation: N/A; putative formula: C39H44N2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324890", "EXTRACTSCAN": "3351", "SCANS": "3351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1309000000-183580d64bc7ca4aeb6a"}, "peaks": [[71.013298, 32.0], [71.013901, 34.0], [71.014503, 23.0], [89.022102, 26.0], [89.022903, 63.0], [89.023697, 103.0], [89.024498, 114.0], [89.025299, 79.0], [89.0261, 42.0], [101.022797, 24.0], [101.023697, 37.0], [101.024696, 39.0], [101.025597, 25.0], [113.023102, 29.0], [113.0242, 39.0], [113.025299, 32.0], [119.032303, 31.0], [119.033501, 53.0], [119.034798, 69.0], [119.036003, 54.0], [119.037201, 32.0], [143.033005, 24.0], [143.034607, 33.0], [143.036301, 27.0], [161.043106, 35.0], [161.044998, 50.0], [161.046997, 43.0], [161.048904, 26.0], [179.048904, 31.0], [179.051102, 98.0], [179.053406, 176.0], [179.055695, 242.0], [179.057999, 202.0], [179.060196, 121.0], [179.0625, 46.0], [341.082886, 33.0], [341.088806, 105.0], [341.094788, 353.0], [341.1008, 678.0], [341.106812, 999.0], [341.112701, 919.0], [341.118713, 572.0], [341.124695, 252.0], [341.130615, 69.0], [341.136597, 24.0], [342.100586, 32.0], [342.106689, 54.0], [342.112701, 67.0], [342.118713, 50.0], [342.124695, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 211.0245 Da; putative annotation: N/A; putative formula: C5H10NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090012:yeast_RP_ACN_DDA_neg_1:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324891", "EXTRACTSCAN": "3352", "SCANS": "3352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9214000000-aa8fa86249b1ff4db23b"}, "peaks": [[78.959099, 999.0], [78.960999, 15.0], [78.972801, 11.0], [87.814102, 11.0], [92.448196, 11.0], [96.969597, 299.0], [113.252296, 11.0], [134.047302, 99.0], [138.980301, 18.0], [150.979904, 43.0], [158.9254, 185.0], [174.979996, 13.0], [176.935593, 36.0], [192.0065, 21.0], [200.935699, 17.0], [205.576996, 11.0], [210.017899, 54.0], [211.000702, 27.0], [230.946198, 24.0], [272.957001, 36.0], [289.983185, 31.0], [303.292114, 26.0], [312.762787, 11.0], [328.044586, 18.0], [346.055908, 656.0], [346.080902, 20.0], [408.010986, 50.0], [426.020203, 20.0], [557.081787, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 90.9802 Da; putative annotation: N/A; putative formula: CH2NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_3:scan:2142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324892", "EXTRACTSCAN": "3353", "SCANS": "3353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-3921000000-698976f77e15f2a43d33"}, "peaks": [[50.685398, 21.0], [55.937599, 19.0], [67.173698, 356.0], [68.294899, 26.0], [74.0242, 167.0], [81.229897, 21.0], [86.0242, 129.0], [97.948799, 123.0], [97.954498, 23.0], [99.056099, 106.0], [100.003998, 22.0], [105.996399, 25.0], [106.731796, 24.0], [127.0513, 31.0], [128.035095, 740.0], [143.045898, 999.0], [145.062103, 27.0], [146.0457, 94.0], [153.066406, 56.0], [160.007095, 294.0], [167.045898, 100.0], [171.077698, 27.0], [175.018097, 88.0], [177.033997, 58.0], [179.045898, 267.0], [179.232407, 22.0], [185.056107, 28.0], [197.056305, 52.0], [210.087997, 333.0], [254.077606, 282.0], [272.088196, 259.0], [288.06601, 48.0], [304.060303, 56.0], [306.0755, 326.0], [397.226288, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorin (delta mass: 2.4228 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S018:scan:7407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324893", "EXTRACTSCAN": "3354", "SCANS": "3354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0970000000-bd7613d37d865aa2ad97"}, "peaks": [[101.026703, 105.0], [113.024002, 50.0], [113.059303, 75.0], [119.031601, 26.0], [119.039101, 156.0], [125.024696, 999.0], [126.026901, 133.0], [133.044998, 27.0], [149.026398, 86.0], [161.042404, 89.0], [162.028198, 89.0], [176.058502, 124.0], [204.977798, 67.0], [225.087296, 157.0], [283.112915, 79.0], [284.123291, 176.0], [286.094513, 79.0], [287.057098, 40.0], [287.075287, 789.0], [287.162506, 119.0], [288.089691, 40.0], [288.161713, 40.0], [288.941711, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 493.4143 Da; putative annotation: N/A; putative formula: C31H51N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "672.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096989_n:scan:2529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324894", "EXTRACTSCAN": "3355", "SCANS": "3355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9400110000-6dd75f5054939a33c57c"}, "peaks": [[50.494598, 174.0], [56.935101, 153.0], [59.012199, 891.0], [71.012299, 702.0], [71.264603, 144.0], [84.747398, 153.0], [86.418297, 160.0], [89.022797, 999.0], [93.032997, 165.0], [101.022797, 638.0], [113.022697, 221.0], [119.033501, 315.0], [122.219597, 180.0], [124.218498, 159.0], [133.647598, 206.0], [157.808197, 182.0], [208.298203, 159.0], [294.28299, 169.0], [301.484589, 160.0], [354.338013, 230.0], [479.772003, 206.0], [492.404205, 260.0], [496.167389, 216.0], [505.882812, 189.0], [538.238281, 212.0], [672.465088, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 162.0535 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324895", "EXTRACTSCAN": "3356", "SCANS": "3356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9600000000-183c422462a0e2b3bbc9"}, "peaks": [[51.986698, 30.0], [57.0331, 31.0], [57.348598, 28.0], [59.009602, 41.0], [59.012501, 872.0], [60.155899, 26.0], [60.621899, 28.0], [61.603699, 29.0], [61.987, 30.0], [62.988701, 24.0], [67.182999, 24.0], [67.400299, 23.0], [67.901802, 28.0], [69.0336, 37.0], [71.012398, 495.0], [72.991699, 899.0], [73.028, 248.0], [75.007301, 141.0], [78.371201, 26.0], [78.858803, 29.0], [85.008598, 28.0], [85.023102, 44.0], [85.028, 616.0], [87.0075, 62.0], [89.022797, 346.0], [92.926598, 55.0], [95.012398, 130.0], [96.958702, 101.0], [99.0075, 49.0], [101.022903, 275.0], [103.002296, 366.0], [108.545898, 26.0], [113.015198, 65.0], [113.023003, 999.0], [113.030701, 60.0], [129.018204, 62.0], [131.033707, 185.0], [131.866898, 28.0], [133.013107, 102.0], [135.029007, 54.0], [157.012802, 73.0], [161.025803, 36.0], [161.046402, 31.0], [165.039505, 103.0], [175.0242, 100.0], [193.034805, 495.0], [198.662399, 41.0], [240.687698, 32.0], [247.026703, 44.0], [355.087311, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 135.9333 Da; putative annotation: N/A; putative formula: N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324896", "EXTRACTSCAN": "3357", "SCANS": "3357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0409000000-90b9df4319d07592d9e4"}, "peaks": [[89.023598, 20.0], [113.027603, 15.0], [119.034401, 45.0], [131.032593, 18.0], [133.017593, 14.0], [134.026398, 21.0], [135.012497, 14.0], [135.029999, 184.0], [149.053604, 15.0], [161.045197, 30.0], [179.055099, 134.0], [236.958496, 24.0], [295.111511, 47.0], [338.984589, 11.0], [341.107788, 999.0], [342.108612, 22.0], [342.127106, 15.0], [379.076904, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trehalose CollisionEnergy:102040 (delta mass: 45.8584 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.967000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2go_neg:scan:13141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324897", "EXTRACTSCAN": "3358", "SCANS": "3358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02bo-5903000000-305e67b5947b5f8585e2"}, "peaks": [[59.013302, 151.0], [61.023602, 23.0], [63.348499, 26.0], [71.013397, 353.0], [72.992897, 41.0], [87.008698, 38.0], [89.0242, 999.0], [92.220703, 148.0], [101.024498, 438.0], [113.024696, 273.0], [119.028397, 16.0], [119.035103, 656.0], [131.035004, 61.0], [140.265198, 26.0], [143.035095, 156.0], [145.494003, 22.0], [149.045502, 69.0], [161.045807, 248.0], [162.8936, 164.0], [172.952606, 26.0], [179.042297, 16.0], [179.056396, 711.0], [184.4758, 26.0], [341.109802, 984.0], [359.459412, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 532.2877 Da; putative annotation: N/A; putative formula: C39H36N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T3-1-E059_IR002_275:scan:2663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324898", "EXTRACTSCAN": "3359", "SCANS": "3359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-f2ffb8d882bf44f7b6c5"}, "peaks": [[58.004299, 16.0], [59.0121, 999.0], [71.0121, 382.0], [72.991203, 12.0], [83.012199, 13.0], [85.027901, 55.0], [87.006897, 14.0], [89.022697, 222.0], [95.0121, 31.0], [101.022697, 175.0], [113.022797, 115.0], [119.033203, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 581.4663 Da; putative annotation: N/A; putative formula: C35H67NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.491000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:7444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324899", "EXTRACTSCAN": "3360", "SCANS": "3360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300201000-4a83202ba13fbd4462e4"}, "peaks": [[54.493, 24.0], [55.017502, 23.0], [57.439999, 14.0], [58.004601, 32.0], [59.012501, 999.0], [61.264198, 16.0], [71.012497, 535.0], [72.991699, 73.0], [73.028297, 20.0], [74.501297, 31.0], [78.957703, 79.0], [83.012703, 31.0], [85.028198, 64.0], [89.023102, 341.0], [95.012604, 19.0], [101.023102, 260.0], [113.023102, 122.0], [116.687401, 16.0], [119.0336, 229.0], [143.0336, 41.0], [152.9944, 31.0], [161.045197, 27.0], [163.323303, 18.0], [169.159103, 102.0], [179.055405, 67.0], [215.164703, 58.0], [240.196793, 48.0], [253.216293, 22.0], [490.4263, 505.0], [491.42981, 24.0], [508.43689, 230.0], [661.055481, 25.0], [670.490417, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinaldic acid (delta mass: 173.1625 Da; putative annotation: N/A; putative formula: C7H19N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6C:scan:460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324900", "EXTRACTSCAN": "3361", "SCANS": "3361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0900000000-b32f96fade666bba25f4"}, "peaks": [[128.0504, 999.0], [128.055405, 22.0], [128.058395, 17.0], [128.061005, 11.0], [130.087097, 283.0], [146.060806, 15.0], [172.040207, 440.0], [172.097702, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 176.0322 Da; putative annotation: D-Galacturonic acid; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:52", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324901", "EXTRACTSCAN": "3362", "SCANS": "3362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700000000-79f92b84b4b2781310b6"}, "peaks": [[50.217701, 53.0], [53.926498, 46.0], [57.033199, 126.0], [59.012501, 526.0], [68.168198, 57.0], [69.625, 64.0], [69.710403, 94.0], [69.7145, 177.0], [71.012497, 614.0], [72.991798, 999.0], [73.028099, 442.0], [75.007401, 94.0], [78.957703, 65.0], [83.012497, 98.0], [85.028198, 597.0], [89.023102, 113.0], [95.012497, 146.0], [96.781097, 82.0], [96.968597, 71.0], [99.007896, 120.0], [101.023399, 175.0], [103.002197, 63.0], [113.023102, 859.0], [115.002403, 130.0], [126.470299, 57.0], [129.018005, 171.0], [131.033798, 415.0], [157.013, 149.0], [175.023697, 841.0], [185.357803, 63.0], [193.017105, 80.0], [193.034393, 983.0], [369.066986, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 72.0206 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_18:scan:2133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324902", "EXTRACTSCAN": "3363", "SCANS": "3363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9000000000-ef1e30344792d0048d92"}, "peaks": [[59.012402, 999.0], [71.012398, 286.0], [72.991699, 10.0], [73.028099, 31.0], [85.028198, 25.0], [89.023003, 279.0], [101.023201, 40.0], [103.039001, 25.0], [119.033798, 10.0], [127.039101, 31.0], [141.016098, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 130.063 Da; putative annotation: Mevalonic acid; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:1983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324903", "EXTRACTSCAN": "3364", "SCANS": "3364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6905000000-f9c729c516697fb881c3"}, "peaks": [[58.755199, 41.0], [59.013199, 517.0], [62.620098, 46.0], [69.134804, 39.0], [71.0131, 203.0], [71.495796, 46.0], [86.355904, 45.0], [89.023499, 180.0], [101.023598, 152.0], [101.060204, 110.0], [108.824699, 47.0], [113.024002, 69.0], [119.034103, 113.0], [129.054993, 104.0], [147.054092, 56.0], [147.065308, 562.0], [173.542801, 378.0], [185.286499, 50.0], [309.117889, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 284.1045 Da; putative annotation: 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone; putative formula: C17H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run640:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324904", "EXTRACTSCAN": "3365", "SCANS": "3365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0590000000-eefc541b72814360c876"}, "peaks": [[59.013199, 25.0], [97.029404, 11.0], [117.033997, 17.0], [119.049896, 13.0], [121.029297, 17.0], [123.008797, 11.0], [124.016502, 129.0], [136.016296, 14.0], [139.039902, 41.0], [145.029297, 28.0], [152.011307, 527.0], [165.019104, 47.0], [173.060303, 52.0], [184.000504, 17.0], [210.068207, 69.0], [237.054703, 32.0], [238.063293, 130.0], [253.086807, 124.0], [256.074097, 37.0], [271.09729, 999.0], [283.096802, 22.0], [333.101807, 10.0], [339.325714, 13.0], [555.393127, 14.0], [555.47467, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 220.1093 Da; putative annotation: N/A; putative formula: C7H17N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324905", "EXTRACTSCAN": "3366", "SCANS": "3366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-5904000000-bbf5381b26b1a255a4cf"}, "peaks": [[56.040901, 26.0], [57.945099, 30.0], [59.013599, 57.0], [71.013702, 114.0], [72.992897, 109.0], [75.008598, 125.0], [82.6129, 34.0], [85.029297, 254.0], [87.0084, 54.0], [89.024399, 88.0], [92.065002, 43.0], [93.079002, 30.0], [95.013901, 87.0], [96.960098, 79.0], [99.008797, 31.0], [103.003098, 43.0], [110.485397, 36.0], [113.024399, 999.0], [115.0037, 61.0], [133.014008, 104.0], [157.013504, 48.0], [172.014099, 31.0], [175.024597, 202.0], [175.1129, 338.0], [193.035599, 77.0], [219.103302, 67.0], [281.863312, 35.0], [309.396301, 34.0], [327.145813, 289.0], [376.198914, 35.0], [387.404999, 33.0], [395.194397, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 636.3886 Da; putative annotation: N/A; putative formula: C36H52N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324906", "EXTRACTSCAN": "3367", "SCANS": "3367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9600000100-963dfe2bc32effafed6e"}, "peaks": [[58.0047, 42.0], [58.6814, 24.0], [59.0098, 43.0], [59.0126, 641.0], [60.342602, 25.0], [67.681801, 161.0], [71.012604, 561.0], [72.410698, 24.0], [72.991997, 49.0], [73.658501, 25.0], [85.028099, 33.0], [87.007698, 60.0], [89.023201, 999.0], [91.874603, 24.0], [94.305901, 27.0], [95.012901, 31.0], [101.023201, 504.0], [113.0233, 275.0], [119.033798, 496.0], [131.034302, 63.0], [143.034103, 113.0], [144.675003, 28.0], [149.044205, 53.0], [161.044403, 104.0], [178.232697, 27.0], [179.055298, 395.0], [198.766907, 28.0], [235.479797, 26.0], [238.283203, 23.0], [248.079895, 28.0], [442.478912, 29.0], [474.732513, 26.0], [589.375122, 31.0], [687.21228, 31.0], [769.438416, 567.0], [815.438782, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Enterolactone (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_01-02:scan:1394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324907", "EXTRACTSCAN": "3368", "SCANS": "3368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0390000000-67df0e92344b61a00e69"}, "peaks": [[59.0131, 13.0], [76.022003, 26.0], [107.050102, 168.0], [119.050102, 85.0], [121.065804, 75.0], [131.050201, 20.0], [133.066101, 21.0], [145.065704, 33.0], [147.045303, 17.0], [165.055695, 70.0], [189.055801, 114.0], [190.059006, 15.0], [247.206894, 16.0], [251.108002, 13.0], [253.123703, 205.0], [254.126907, 48.0], [297.113495, 999.0], [298.116913, 243.0], [299.118988, 17.0], [309.207794, 13.0], [327.218903, 21.0], [343.212891, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 296.1405 Da; putative annotation: N/A; putative formula: C13H21N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:11228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324908", "EXTRACTSCAN": "3369", "SCANS": "3369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-5941000000-1fba4c58ba752465b8d7"}, "peaks": [[83.050003, 580.0], [84.053299, 37.0], [93.034302, 17.0], [95.050003, 12.0], [189.092102, 999.0], [190.095505, 118.0], [251.165405, 18.0], [271.024506, 21.0], [295.133789, 419.0], [296.137207, 74.0], [300.027496, 129.0], [301.035095, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 198.0296 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:8100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324909", "EXTRACTSCAN": "3370", "SCANS": "3370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0905000000-52d4e549b7b2d832da83"}, "peaks": [[57.033901, 46.0], [58.492901, 20.0], [58.855801, 18.0], [67.423401, 16.0], [68.102303, 19.0], [75.184799, 16.0], [76.008102, 18.0], [83.049698, 21.0], [89.024002, 19.0], [91.262703, 16.0], [91.912598, 28.0], [102.1922, 19.0], [109.029404, 76.0], [111.684601, 23.0], [116.530098, 17.0], [118.267197, 19.0], [119.034698, 27.0], [121.029503, 120.0], [123.008598, 48.0], [123.364403, 20.0], [125.0242, 79.0], [126.925102, 24.0], [135.045197, 24.0], [145.029297, 54.0], [161.060593, 28.0], [165.055603, 999.0], [166.058807, 96.0], [166.998398, 23.0], [169.014206, 192.0], [174.485794, 21.0], [179.071198, 523.0], [180.074799, 42.0], [203.071198, 22.0], [205.086899, 66.0], [223.097397, 44.0], [225.053101, 39.0], [230.465195, 19.0], [273.288788, 22.0], [275.019989, 27.0], [300.99881, 48.0], [325.107697, 35.0], [327.123505, 56.0], [340.059204, 22.0], [345.134003, 883.0], [346.138092, 201.0], [347.090088, 136.0], [348.093414, 33.0], [425.703888, 23.0], [458.171692, 21.0], [507.185486, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid (delta mass: 228.0243 Da; putative annotation: N/A; putative formula: C5H4N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:4539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324910", "EXTRACTSCAN": "3371", "SCANS": "3371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6940000000-db9a9c5a7742c90194b2"}, "peaks": [[52.327599, 55.0], [57.882599, 56.0], [61.502602, 66.0], [63.5919, 57.0], [65.815102, 56.0], [68.002403, 61.0], [70.213303, 59.0], [73.386902, 56.0], [78.0485, 56.0], [79.704903, 56.0], [87.008499, 179.0], [91.914398, 249.0], [97.769501, 65.0], [107.390404, 62.0], [111.008698, 999.0], [112.012199, 80.0], [132.990204, 65.0], [143.035004, 203.0], [149.9496, 62.0], [173.008896, 118.0], [205.035294, 608.0], [278.579712, 68.0], [293.400299, 65.0], [342.584595, 84.0], [387.650604, 86.0], [410.276489, 63.0], [419.622314, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 264.0221 Da; putative annotation: N/A; putative formula: C9H13O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324911", "EXTRACTSCAN": "3372", "SCANS": "3372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2922000000-eb3e135f546ffc817db4"}, "peaks": [[51.3433, 16.0], [52.029301, 17.0], [55.180401, 18.0], [73.028999, 60.0], [83.050003, 21.0], [85.029099, 21.0], [91.913696, 74.0], [93.034401, 226.0], [96.959999, 22.0], [99.008499, 46.0], [101.024399, 21.0], [109.710701, 19.0], [111.045097, 169.0], [125.488098, 20.0], [128.467804, 18.0], [133.981201, 18.0], [137.024506, 85.0], [141.452606, 19.0], [143.034897, 47.0], [149.040802, 24.0], [155.034897, 122.0], [173.045395, 999.0], [174.048798, 95.0], [190.983307, 28.0], [214.4478, 20.0], [216.962006, 21.0], [241.032898, 272.0], [242.037903, 21.0], [252.983704, 24.0], [263.015411, 37.0], [278.670288, 22.0], [329.92981, 19.0], [369.0802, 384.0], [370.082611, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-oleoyl-phosphatidylglycerol (delta mass: 81.9917 Da; putative annotation: N/A; putative formula: CH-2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_72.147:scan:1681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324912", "EXTRACTSCAN": "3373", "SCANS": "3373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0040000910-8d16dd404e29183cf020"}, "peaks": [[152.996399, 20.0], [255.233994, 155.0], [281.24939, 425.0], [327.237, 10.0], [391.225891, 18.0], [465.257507, 12.0], [483.269592, 28.0], [744.513672, 64.0], [747.515381, 999.0], [766.524902, 16.0], [769.532471, 13.0], [829.504211, 189.0], [829.576599, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 1.9793 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "91.003700", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2402:190928-15_S9-SPE-Neg-MS1DD_NC3:scan:3118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324913", "EXTRACTSCAN": "3374", "SCANS": "3374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9000000000-2615f833d5ed0225ca88"}, "peaks": [[59.0135, 69.0], [60.9599, 25.0], [69.390404, 40.0], [73.011398, 69.0], [73.777, 28.0], [74.990601, 79.0], [76.618698, 23.0], [89.024498, 999.0], [90.027702, 54.0], [90.933899, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100972 Myricetin-3-Galactoside|Myrc-3-Gal|Myricetin-3-Galactopyranoside (delta mass: 462.1151 Da; putative annotation: N/A; putative formula: C27H18N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "941.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324914", "EXTRACTSCAN": "3375", "SCANS": "3375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vi-0295700000-a080cd53aef37aa0d086"}, "peaks": [[107.013702, 12.0], [108.021599, 29.0], [124.016998, 21.0], [137.024506, 31.0], [145.029495, 24.0], [151.003601, 80.0], [152.011505, 50.0], [153.018799, 18.0], [163.003601, 20.0], [164.011993, 18.0], [178.998596, 66.0], [203.034607, 12.0], [214.027206, 66.0], [227.034698, 11.0], [242.0224, 78.0], [243.029907, 29.0], [259.024902, 73.0], [270.016815, 113.0], [271.024994, 521.0], [287.019806, 307.0], [288.028687, 13.0], [299.019501, 12.0], [316.022491, 647.0], [317.030304, 54.0], [461.109406, 63.0], [479.083313, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100974 Myricetin-3-Xyloside|Myrc-3-Xyl (delta mass: 450.0793 Da; putative annotation: N/A; putative formula: C15H31O5PS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324915", "EXTRACTSCAN": "3376", "SCANS": "3376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-0195700000-e5eadc759dd1fb569de2"}, "peaks": [[124.016502, 26.0], [137.024704, 14.0], [151.003601, 51.0], [164.011505, 18.0], [178.998703, 48.0], [203.035599, 12.0], [214.027298, 57.0], [232.037903, 13.0], [242.022202, 65.0], [243.030197, 27.0], [259.024811, 63.0], [270.017395, 102.0], [271.024994, 484.0], [287.019897, 296.0], [288.027802, 19.0], [316.022491, 686.0], [317.03009, 31.0], [449.072906, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 172.0359 Da; putative annotation: N/A; putative formula: C4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_10:scan:2920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324916", "EXTRACTSCAN": "3377", "SCANS": "3377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9400000000-c9692532f78d5a683df1"}, "peaks": [[59.012199, 999.0], [69.439102, 92.0], [71.012199, 527.0], [74.900398, 80.0], [89.022903, 726.0], [94.725601, 83.0], [101.022903, 358.0], [111.939697, 89.0], [113.023003, 157.0], [179.054901, 210.0], [197.608002, 572.0], [304.223389, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100898 Adenosine 3'-monophosphate|3'-AMP|3'-Adenylic acid|Synadenylic acid|3'-Adenosine monophosphate|AMP 3'-phosphate (delta mass: 18.9732 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:3276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324917", "EXTRACTSCAN": "3378", "SCANS": "3378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9341000000-f5b1a7961b50b7f8553a"}, "peaks": [[78.9589, 999.0], [96.969498, 101.0], [107.037697, 29.0], [110.035202, 39.0], [134.047195, 347.0], [192.989899, 52.0], [203.080505, 53.0], [211.002304, 422.0], [272.960999, 62.0], [346.058014, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 45.0725 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:9240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324918", "EXTRACTSCAN": "3379", "SCANS": "3379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3940000000-3bd2d3184b8d9f92e2a2"}, "peaks": [[58.262199, 50.0], [59.012901, 166.0], [59.335499, 56.0], [61.987202, 253.0], [63.855999, 53.0], [71.013, 87.0], [89.023003, 130.0], [97.016197, 83.0], [101.023598, 72.0], [154.123901, 75.0], [155.016693, 56.0], [165.128098, 206.0], [181.071106, 999.0], [182.080505, 292.0], [183.138199, 437.0], [183.574097, 51.0], [208.134293, 104.0], [209.117798, 306.0], [225.926895, 72.0], [226.050507, 152.0], [226.069702, 107.0], [226.089005, 129.0], [226.144608, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 92.0263 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:6831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324919", "EXTRACTSCAN": "3380", "SCANS": "3380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-8930200000-05393169c4243fd4297a"}, "peaks": [[59.012699, 365.0], [61.987301, 211.0], [71.012901, 228.0], [74.845001, 83.0], [77.970001, 105.0], [87.007202, 107.0], [89.023804, 485.0], [101.023399, 162.0], [109.028503, 999.0], [110.022202, 87.0], [113.023399, 222.0], [119.034203, 116.0], [130.086594, 183.0], [271.166412, 552.0], [277.031799, 95.0], [403.241913, 142.0], [433.13739, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 40.032 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:1244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324920", "EXTRACTSCAN": "3381", "SCANS": "3381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0950000000-12337fd4a1caac62d4b4"}, "peaks": [[78.958397, 15.0], [108.021698, 37.0], [109.029404, 23.0], [121.029701, 66.0], [122.037598, 77.0], [123.045403, 343.0], [136.016907, 49.0], [137.024399, 17.0], [149.061005, 96.0], [151.040298, 762.0], [165.001404, 11.0], [165.037994, 14.0], [165.056, 26.0], [165.092499, 44.0], [177.019806, 11.0], [177.055801, 20.0], [181.087204, 116.0], [191.072006, 23.0], [194.022095, 28.0], [209.0466, 51.0], [209.082199, 999.0], [209.116196, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Ala (delta mass: 30.0104 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_BreastMilk:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324921", "EXTRACTSCAN": "3382", "SCANS": "3382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-3900000000-0751ce5aef931ea8b67c"}, "peaks": [[73.040604, 21.0], [88.040298, 526.0], [101.071999, 53.0], [131.082504, 11.0], [132.086304, 36.0], [145.061905, 999.0], [146.960999, 10.0], [157.061996, 16.0], [175.072296, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 72.0566 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324922", "EXTRACTSCAN": "3383", "SCANS": "3383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-2940000000-86d6692d74330b9cd08f"}, "peaks": [[55.733398, 44.0], [59.012299, 119.0], [72.159698, 51.0], [87.043503, 258.0], [96.958504, 80.0], [105.292297, 49.0], [137.022903, 78.0], [138.031006, 103.0], [138.191605, 50.0], [166.998505, 63.0], [181.013199, 55.0], [182.020905, 600.0], [197.044495, 999.0], [201.112701, 321.0], [225.113495, 73.0], [237.042603, 51.0], [254.042297, 50.0], [269.066895, 143.0], [269.102905, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 62.9875 Da; putative annotation: N/A; putative formula: H2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:2798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324923", "EXTRACTSCAN": "3384", "SCANS": "3384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9100000000-4778bb366cb42336df5d"}, "peaks": [[34.966801, 102.0], [40.999001, 29.0], [41.997601, 29.0], [43.016499, 34.0], [44.996498, 29.0], [55.018501, 29.0], [56.993599, 29.0], [59.012199, 999.0], [60.012901, 29.0], [61.014301, 29.0], [61.801701, 29.0], [61.987499, 702.0], [71.009598, 288.0], [71.289299, 29.0], [71.732597, 29.0], [72.990303, 29.0], [74.988503, 29.0], [75.992203, 29.0], [83.012802, 34.0], [85.023598, 68.0], [86.021698, 29.0], [87.0047, 68.0], [89.021896, 707.0], [95.013496, 34.0], [101.026398, 68.0], [113.020699, 136.0], [115.969498, 29.0], [119.037598, 34.0], [119.940903, 29.0], [134.0336, 29.0], [134.921799, 29.0], [137.025894, 29.0], [142.000702, 29.0], [149.040894, 29.0], [163.048492, 29.0], [170.067307, 29.0], [171.023499, 29.0], [179.047806, 68.0], [180.070404, 29.0], [181.158295, 29.0], [195.931503, 29.0], [198.111206, 29.0], [209.990494, 29.0], [212.0177, 29.0], [215.009705, 29.0], [223.917892, 29.0], [225.137207, 34.0], [227.060196, 29.0], [242.045105, 34.0], [242.211304, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 145.9237 Da; putative annotation: N/A; putative formula: C3HOP3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.859000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_30_PJ138:scan:29", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324924", "EXTRACTSCAN": "3385", "SCANS": "3385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3910000000-632edc114e52e769619d"}, "peaks": [[55.208302, 78.0], [55.208801, 126.0], [55.209301, 134.0], [55.209801, 98.0], [55.2103, 44.0], [78.900703, 62.0], [78.901604, 102.0], [78.902397, 116.0], [78.903198, 96.0], [78.904099, 54.0], [97.990997, 53.0], [97.992104, 95.0], [97.993301, 118.0], [97.9944, 104.0], [97.995598, 62.0], [99.945999, 71.0], [99.947197, 158.0], [99.948402, 282.0], [99.9496, 317.0], [99.950798, 208.0], [99.952003, 81.0], [143.9328, 119.0], [143.934799, 428.0], [143.936905, 753.0], [143.938995, 999.0], [143.940994, 782.0], [143.9431, 452.0], [143.945206, 152.0], [183.926605, 74.0], [183.929596, 119.0], [183.932602, 133.0], [183.935593, 111.0], [183.938599, 67.0], [187.919495, 65.0], [187.922607, 236.0], [187.925705, 421.0], [187.928802, 557.0], [187.9319, 434.0], [187.934998, 248.0], [187.938095, 79.0], [210.6418, 57.0], [210.645493, 103.0], [210.649094, 130.0], [210.652802, 121.0], [210.656494, 82.0], [284.35791, 64.0], [284.363708, 109.0], [284.369507, 128.0], [284.375214, 108.0], [284.381012, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 323.077 Da; putative annotation: N/A; putative formula: C11H18NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_A:scan:613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324925", "EXTRACTSCAN": "3386", "SCANS": "3386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-95e28a3546d26cb9aaf8"}, "peaks": [[57.0336, 15.0], [59.013, 75.0], [71.0131, 100.0], [72.992401, 91.0], [73.028702, 19.0], [85.0289, 267.0], [87.008301, 25.0], [89.023903, 45.0], [95.013397, 102.0], [96.959702, 73.0], [101.024002, 24.0], [103.003304, 19.0], [113.0242, 999.0], [114.027397, 21.0], [115.003403, 65.0], [121.029297, 351.0], [129.019104, 32.0], [131.034805, 30.0], [133.014099, 109.0], [134.060898, 26.0], [135.044998, 13.0], [157.013702, 25.0], [175.024597, 287.0], [178.050903, 156.0], [260.054901, 17.0], [297.006805, 50.0], [297.061096, 137.0], [297.997894, 22.0], [318.00351, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 143.095 Da; putative annotation: N/A; putative formula: C7H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF45_NEG:scan:1803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324926", "EXTRACTSCAN": "3387", "SCANS": "3387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3904000000-fc5c14a452f08c308ce8"}, "peaks": [[50.539299, 18.0], [53.824299, 20.0], [56.104401, 20.0], [60.857399, 19.0], [75.008202, 45.0], [82.619301, 21.0], [84.1465, 20.0], [85.029099, 227.0], [95.013496, 129.0], [99.008301, 116.0], [103.002899, 52.0], [112.950302, 20.0], [113.024002, 650.0], [113.1465, 19.0], [117.0186, 33.0], [124.650902, 20.0], [129.0186, 21.0], [134.744598, 19.0], [139.025497, 79.0], [148.761093, 21.0], [148.769699, 25.0], [148.777802, 30.0], [148.785995, 29.0], [148.802704, 36.0], [148.811005, 22.0], [150.055496, 386.0], [153.505096, 20.0], [161.764404, 19.0], [173.470596, 35.0], [175.024094, 194.0], [180.032303, 19.0], [182.031204, 77.0], [183.014999, 20.0], [183.034897, 26.0], [188.073807, 19.0], [216.718506, 21.0], [218.492004, 22.0], [218.732803, 24.0], [275.170013, 18.0], [291.704803, 22.0], [326.087189, 999.0], [396.563385, 23.0], [405.324799, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 106.0413 Da; putative annotation: N/A; putative formula: CH7N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_23RM_BESC-285-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run889:scan:3444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324927", "EXTRACTSCAN": "3388", "SCANS": "3388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-6708900000-8e75a78b1c84ee472a71"}, "peaks": [[59.013199, 127.0], [71.013397, 218.0], [74.5728, 18.0], [75.051201, 21.0], [82.072403, 19.0], [85.029099, 26.0], [89.024101, 387.0], [101.024399, 163.0], [113.024399, 119.0], [119.034897, 175.0], [121.0298, 31.0], [123.045197, 71.0], [131.0354, 22.0], [143.034607, 40.0], [154.136597, 19.0], [161.024506, 60.0], [179.055801, 197.0], [198.862595, 21.0], [263.997192, 26.0], [285.044586, 21.0], [341.108795, 963.0], [387.5737, 23.0], [447.151093, 999.0], [447.261597, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cys-Gly (delta mass: 323.2512 Da; putative annotation: N/A; putative formula: C17H33N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1333:QExHF03_NM_0000153:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324928", "EXTRACTSCAN": "3389", "SCANS": "3389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-c03cb3d5813ad96f41f3"}, "peaks": [[58.029499, 141.0], [59.0135, 24.0], [74.024597, 166.0], [85.011803, 16.0], [97.040802, 15.0], [99.056503, 298.0], [100.004204, 15.0], [113.043198, 25.0], [115.040199, 68.0], [116.0177, 22.0], [124.035301, 13.0], [131.046402, 29.0], [133.044205, 10.0], [143.046295, 999.0], [160.007996, 20.0], [160.020096, 53.0], [168.180801, 35.0], [177.034103, 365.0], [240.184097, 56.0], [260.243286, 22.0], [294.230988, 52.0], [338.220886, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 188.1206 Da; putative annotation: N/A; putative formula: C6H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097156_n:scan:1020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324929", "EXTRACTSCAN": "3390", "SCANS": "3390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pba-9510000000-f6c972868112927ae776"}, "peaks": [[50.761398, 65.0], [51.682999, 64.0], [57.033199, 679.0], [59.012501, 991.0], [62.758999, 72.0], [67.212402, 73.0], [71.012299, 309.0], [73.027901, 144.0], [77.856102, 64.0], [85.028099, 85.0], [89.023003, 212.0], [98.096802, 82.0], [99.0439, 999.0], [101.023003, 572.0], [110.560997, 72.0], [112.1017, 75.0], [113.023201, 129.0], [119.033699, 118.0], [121.028397, 453.0], [125.023201, 418.0], [143.033798, 91.0], [153.091202, 196.0], [161.045105, 244.0], [169.048996, 92.0], [181.086197, 95.0], [205.123398, 206.0], [233.857895, 84.0], [235.934906, 80.0], [253.071899, 352.0], [469.140106, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 18.0435 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_GF_2:scan:6664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324930", "EXTRACTSCAN": "3391", "SCANS": "3391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9420000000-198c7b4a1abe661ca2bd"}, "peaks": [[57.033501, 51.0], [59.012798, 64.0], [68.997101, 10.0], [71.012802, 89.0], [72.992104, 20.0], [75.007698, 31.0], [83.012802, 26.0], [84.020699, 33.0], [85.012299, 14.0], [85.028503, 999.0], [85.0411, 20.0], [86.0317, 42.0], [87.007797, 64.0], [89.0233, 96.0], [92.994797, 12.0], [101.023399, 15.0], [103.002701, 30.0], [111.007698, 47.0], [115.002602, 19.0], [129.018295, 119.0], [133.013306, 149.0], [147.0289, 57.0], [173.008606, 23.0], [191.018997, 282.0], [192.022507, 13.0], [209.029602, 346.0], [209.0634, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 629.5995 Da; putative annotation: N/A; putative formula: C44H75N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.635000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324931", "EXTRACTSCAN": "3392", "SCANS": "3392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9601000000-fd70377dca13490c638d"}, "peaks": [[57.0345, 48.0], [59.013802, 368.0], [60.5485, 29.0], [63.752602, 31.0], [65.406898, 31.0], [71.014, 575.0], [72.017303, 34.0], [72.905502, 31.0], [72.993202, 453.0], [73.029602, 109.0], [75.008904, 459.0], [75.7603, 30.0], [76.656898, 28.0], [83.014, 39.0], [84.988297, 34.0], [85.029602, 595.0], [86.032898, 41.0], [87.008904, 196.0], [89.024498, 166.0], [95.014, 126.0], [99.009003, 280.0], [101.024696, 151.0], [103.003799, 187.0], [113.024597, 999.0], [114.027901, 148.0], [115.003998, 92.0], [117.019501, 69.0], [129.019501, 48.0], [131.0354, 84.0], [135.167892, 34.0], [140.617294, 33.0], [140.723907, 34.0], [141.146896, 37.0], [152.294006, 34.0], [157.014999, 51.0], [163.210999, 37.0], [175.025299, 171.0], [189.609802, 35.0], [193.035797, 298.0], [194.039597, 54.0], [213.984695, 37.0], [277.337097, 35.0], [304.126709, 213.0], [351.057495, 197.0], [352.061005, 97.0], [610.111511, 38.0], [710.031128, 47.0], [822.404297, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-diphosphate CollisionEnergy:102040 (delta mass: 217.0578 Da; putative annotation: N/A; putative formula: C12H13NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0112_3:scan:5493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324932", "EXTRACTSCAN": "3393", "SCANS": "3393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4923802000-70edab5583f7d56fd7ea"}, "peaks": [[58.455399, 10.0], [58.839199, 10.0], [63.415001, 11.0], [65.617897, 11.0], [66.281601, 12.0], [73.931, 12.0], [76.158096, 12.0], [78.957703, 309.0], [78.960197, 22.0], [81.335999, 12.0], [96.9683, 86.0], [111.0187, 353.0], [111.023102, 21.0], [121.268898, 16.0], [135.028595, 16.0], [158.924301, 656.0], [174.979004, 21.0], [176.934692, 20.0], [192.990097, 29.0], [243.802597, 14.0], [272.957001, 214.0], [277.905304, 15.0], [278.006409, 17.0], [290.96701, 41.0], [296.016815, 12.0], [305.017609, 167.0], [323.02829, 35.0], [340.676788, 14.0], [375.983704, 17.0], [384.984314, 220.0], [402.962891, 16.0], [402.994385, 999.0], [403.997314, 45.0], [421.447815, 14.0], [421.487, 15.0], [466.690613, 13.0], [471.739014, 15.0], [560.587097, 14.0], [599.102417, 14.0], [620.052979, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 866.4169 Da; putative annotation: N/A; putative formula: C55H50N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1045.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:12837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324933", "EXTRACTSCAN": "3394", "SCANS": "3394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9720000000-748ed693bceb8aa04a73"}, "peaks": [[59.0131, 663.0], [69.195602, 104.0], [70.2304, 93.0], [71.013199, 652.0], [73.028801, 149.0], [83.013397, 98.0], [85.0289, 177.0], [87.0084, 183.0], [89.024002, 999.0], [91.912804, 179.0], [101.0242, 478.0], [113.024399, 345.0], [113.294601, 100.0], [119.031097, 122.0], [119.035103, 325.0], [125.0243, 313.0], [131.034698, 190.0], [143.035004, 146.0], [149.671204, 127.0], [161.045395, 210.0], [172.187393, 105.0], [179.055801, 274.0], [181.573593, 108.0], [205.867706, 113.0], [206.774094, 116.0], [221.066696, 216.0], [230.189606, 110.0], [277.217285, 118.0], [293.212494, 181.0], [305.451996, 124.0], [327.218109, 151.0], [427.852997, 130.0], [470.087891, 140.0], [644.289978, 117.0], [652.978271, 141.0], [872.362915, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 686.2419 Da; putative annotation: N/A; putative formula: C39H31N10OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1013.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:8211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324934", "EXTRACTSCAN": "3395", "SCANS": "3395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1259100000-44705e7b3d338cc6e30b"}, "peaks": [[59.013199, 30.0], [71.013397, 13.0], [83.049896, 138.0], [89.0243, 39.0], [109.029503, 44.0], [121.029602, 176.0], [139.785797, 10.0], [147.045197, 70.0], [179.071503, 70.0], [205.086899, 642.0], [205.096802, 17.0], [206.090103, 77.0], [230.624496, 11.0], [244.616898, 10.0], [327.123688, 999.0], [328.126892, 180.0], [340.095093, 35.0], [355.118713, 111.0], [477.176086, 193.0], [478.17981, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 176.0637 Da; putative annotation: N/A; putative formula: C6H14N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD4-0803-NEG:scan:1888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324935", "EXTRACTSCAN": "3396", "SCANS": "3396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1290000000-06bfd9014c366b7d331e"}, "peaks": [[78.9599, 26.0], [96.973297, 258.0], [168.990494, 76.0], [174.047607, 116.0], [175.048599, 155.0], [199.018204, 83.0], [200.009796, 83.0], [259.032013, 657.0], [260.032806, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 324.0329 Da; putative annotation: N/A; putative formula: C10H12O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324936", "EXTRACTSCAN": "3397", "SCANS": "3397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-8029000000-a651c84b4cb173758dd2"}, "peaks": [[78.957603, 999.0], [96.968102, 135.0], [111.018402, 14.0], [138.979004, 10.0], [150.040695, 12.0], [150.979004, 13.0], [211.000397, 289.0], [280.022308, 30.0], [323.028107, 377.0], [362.050507, 794.0], [363.052887, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 242.1151 Da; putative annotation: N/A; putative formula: C12H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:2721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324937", "EXTRACTSCAN": "3398", "SCANS": "3398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0920100000-04b6a064703d5ee0da7f"}, "peaks": [[57.032902, 12.0], [59.013901, 144.0], [71.011803, 14.0], [89.026299, 15.0], [101.023399, 107.0], [110.062103, 17.0], [119.037201, 18.0], [131.035004, 13.0], [137.098206, 38.0], [142.974792, 195.0], [156.991501, 55.0], [163.060104, 56.0], [181.071594, 999.0], [181.089996, 77.0], [197.119598, 242.0], [241.087494, 17.0], [241.106995, 331.0], [241.119202, 153.0], [243.1259, 34.0], [423.150208, 34.0], [423.18631, 22.0], [423.210785, 34.0], [423.22641, 22.0], [423.244385, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308964 Pentasaccharides (Hex-Hex-Hex-Hex-Hex) (delta mass: 175.096 Da; putative annotation: N/A; putative formula: C6H13N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1002.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324938", "EXTRACTSCAN": "3399", "SCANS": "3399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0504010090-d3fdce83d83431b163e3"}, "peaks": [[101.023499, 70.0], [113.023598, 43.0], [119.034103, 21.0], [125.023598, 16.0], [131.034103, 10.0], [131.081696, 98.0], [143.033905, 50.0], [161.044495, 43.0], [173.5401, 148.0], [174.087296, 53.0], [179.054993, 136.0], [203.054794, 20.0], [221.065704, 67.0], [323.096588, 27.0], [341.1073, 118.0], [365.107086, 32.0], [371.165588, 15.0], [383.118011, 367.0], [383.174103, 17.0], [384.120789, 12.0], [443.138489, 50.0], [485.150085, 59.0], [503.160187, 27.0], [545.17041, 135.0], [647.199524, 25.0], [827.264587, 999.0], [828.268677, 60.0], [1002.357117, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 210.0893 Da; putative annotation: N/A; putative formula: C11H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:9012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324939", "EXTRACTSCAN": "3400", "SCANS": "3400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-0109010000-8d165586fddda928e8bc"}, "peaks": [[148.747498, 33.0], [173.540497, 264.0], [189.392395, 11.0], [199.527802, 13.0], [208.0728, 24.0], [219.514297, 14.0], [223.097794, 30.0], [326.113098, 17.0], [345.133514, 999.0], [346.1362, 71.0], [357.133514, 405.0], [358.137604, 40.0], [359.149506, 174.0], [360.151215, 14.0], [371.149292, 202.0], [372.150085, 19.0], [375.144287, 125.0], [389.159485, 18.0], [508.357086, 44.0], [509.293701, 61.0], [509.369598, 21.0], [525.210571, 56.0], [537.213623, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 172.1102 Da; putative annotation: N/A; putative formula: C9H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C2_Mango_Mango1:scan:2648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324940", "EXTRACTSCAN": "3401", "SCANS": "3401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-bd4dfa26598d27ef1101"}, "peaks": [[57.033699, 57.0], [95.050102, 13.0], [97.065498, 180.0], [123.081802, 104.0], [125.096901, 999.0], [143.107803, 24.0], [171.103104, 201.0], [187.097595, 258.0], [223.207993, 37.0], [267.196014, 10.0], [359.079315, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 129.0435 Da; putative annotation: N/A; putative formula: C6H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D115_NEG:scan:2104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324941", "EXTRACTSCAN": "3402", "SCANS": "3402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4905000000-854618c5bdcbc2d523eb"}, "peaks": [[51.1912, 13.0], [51.227901, 10.0], [55.0327, 12.0], [55.713902, 11.0], [57.7281, 11.0], [61.190399, 11.0], [61.2841, 10.0], [62.668701, 10.0], [64.854202, 11.0], [71.013397, 35.0], [74.2202, 13.0], [75.0084, 49.0], [81.510399, 11.0], [85.029099, 280.0], [87.0084, 30.0], [90.707901, 13.0], [90.741699, 11.0], [95.013397, 148.0], [99.008301, 114.0], [103.003098, 24.0], [113.023903, 755.0], [115.003098, 20.0], [117.018898, 45.0], [127.947701, 24.0], [129.018707, 20.0], [145.211899, 12.0], [150.055496, 435.0], [157.013596, 21.0], [174.627304, 12.0], [175.024307, 189.0], [181.345093, 11.0], [182.2276, 11.0], [201.373795, 12.0], [220.696396, 12.0], [326.087189, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Licoricidin (delta mass: 424.2171 Da; putative annotation: N/A; putative formula: C16H32N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_BA4_01_3246:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324942", "EXTRACTSCAN": "3403", "SCANS": "3403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0150900000-17facb88a0236a0290bc"}, "peaks": [[137.025497, 12.0], [147.045303, 11.0], [148.056107, 12.0], [149.024094, 17.0], [151.038498, 12.0], [163.038193, 19.0], [175.042206, 15.0], [176.086304, 12.0], [177.091904, 43.0], [189.091095, 42.0], [191.072098, 13.0], [201.094299, 13.0], [203.071396, 21.0], [203.106903, 200.0], [204.081604, 21.0], [207.101807, 78.0], [215.108398, 42.0], [218.096207, 17.0], [219.1035, 60.0], [231.102707, 22.0], [233.119202, 114.0], [245.120605, 24.0], [278.128815, 11.0], [322.116394, 10.0], [339.122986, 13.0], [347.203705, 15.0], [354.149414, 11.0], [391.191895, 40.0], [423.218506, 999.0], [424.220306, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 358.1734 Da; putative annotation: N/A; putative formula: C18H31O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3209:scan:383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324943", "EXTRACTSCAN": "3404", "SCANS": "3404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0139000000-a7f23701a9e1fc8e46f8"}, "peaks": [[122.037598, 16.0], [135.044296, 21.0], [191.1073, 87.0], [297.150696, 440.0], [315.159607, 82.0], [357.172211, 999.0], [358.176788, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 346.1395 Da; putative annotation: N/A; putative formula: C16H22N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324944", "EXTRACTSCAN": "3405", "SCANS": "3405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1920100000-3ece9e5457cc5fe682b9"}, "peaks": [[51.887901, 14.0], [52.797298, 16.0], [56.649799, 13.0], [59.0135, 29.0], [62.083302, 14.0], [71.013702, 57.0], [72.992897, 33.0], [85.029404, 138.0], [87.008904, 19.0], [89.554604, 17.0], [92.0634, 31.0], [95.013603, 42.0], [99.008797, 37.0], [103.003799, 55.0], [110.272202, 15.0], [112.985397, 98.0], [113.0243, 999.0], [117.019501, 21.0], [129.019699, 23.0], [130.705002, 16.0], [133.014496, 37.0], [153.017105, 66.0], [154.996094, 66.0], [163.076599, 42.0], [166.996002, 41.0], [175.024597, 479.0], [175.9431, 17.0], [193.035095, 157.0], [197.007401, 58.0], [204.023499, 16.0], [215.016998, 30.0], [229.437195, 18.0], [233.154495, 36.0], [248.960693, 30.0], [270.041595, 18.0], [277.144287, 195.0], [299.126312, 323.0], [317.136902, 18.0], [343.114594, 17.0], [387.142914, 36.0], [413.156189, 22.0], [415.138, 41.0], [447.164215, 35.0], [453.177887, 90.0], [475.158905, 269.0], [521.241577, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 350.1733 Da; putative annotation: N/A; putative formula: C12H26N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324945", "EXTRACTSCAN": "3406", "SCANS": "3406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000g-2971000000-ee15c4c4e777e76b6672"}, "peaks": [[51.3801, 16.0], [57.716099, 17.0], [59.0135, 81.0], [71.013496, 48.0], [72.992996, 176.0], [75.008598, 54.0], [77.754097, 18.0], [79.523102, 20.0], [85.029404, 66.0], [89.024399, 144.0], [91.596802, 23.0], [101.0243, 61.0], [103.0037, 143.0], [113.024399, 298.0], [125.024399, 152.0], [125.279404, 22.0], [127.491302, 19.0], [129.019699, 36.0], [129.217697, 25.0], [131.034897, 99.0], [133.014099, 41.0], [157.014404, 42.0], [175.024994, 90.0], [175.365707, 26.0], [183.905701, 22.0], [193.017395, 47.0], [193.035202, 999.0], [224.022705, 22.0], [235.0457, 827.0], [265.056, 157.0], [295.067108, 670.0], [319.0672, 78.0], [336.818207, 23.0], [337.078094, 258.0], [385.763611, 26.0], [543.208374, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 59.9825 Da; putative annotation: N/A; putative formula: CO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_43.POOL.3:scan:2426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324946", "EXTRACTSCAN": "3407", "SCANS": "3407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0090060000-84d707870bed106d3a66"}, "peaks": [[59.0149, 90.0], [235.205505, 16.0], [237.222504, 437.0], [239.236404, 11.0], [250.253799, 12.0], [253.253693, 42.0], [254.249298, 179.0], [255.232803, 131.0], [263.238007, 158.0], [266.249512, 36.0], [268.263794, 46.0], [280.264313, 914.0], [296.259003, 135.0], [298.274292, 16.0], [308.296509, 12.0], [488.480591, 196.0], [504.473907, 189.0], [506.490997, 271.0], [518.487671, 12.0], [534.805115, 19.0], [536.500305, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 150.1494 Da; putative annotation: N/A; putative formula: C10H18N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:4774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324947", "EXTRACTSCAN": "3408", "SCANS": "3408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-7690700000-d41d5b2603002dbe8fab"}, "peaks": [[59.012798, 159.0], [71.012802, 54.0], [89.0233, 140.0], [89.838799, 24.0], [96.6996, 25.0], [96.959, 642.0], [96.964302, 30.0], [101.023399, 124.0], [113.023201, 40.0], [119.033997, 95.0], [138.969498, 84.0], [143.034607, 34.0], [161.471207, 25.0], [167.033707, 66.0], [185.117599, 398.0], [216.574799, 49.0], [222.991104, 33.0], [229.107895, 116.0], [241.001907, 999.0], [247.118301, 38.0], [303.511505, 47.0], [320.265503, 21.0], [372.037109, 25.0], [404.862396, 22.0], [409.044312, 380.0], [409.171295, 650.0], [409.203003, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 85.0161 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324948", "EXTRACTSCAN": "3409", "SCANS": "3409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9202000000-89c66065f9bfb36b3670"}, "peaks": [[56.046001, 40.0], [59.012901, 166.0], [63.0746, 41.0], [71.012901, 85.0], [79.526604, 42.0], [83.024101, 165.0], [84.008102, 999.0], [89.023399, 333.0], [101.023499, 68.0], [113.023499, 63.0], [119.033997, 145.0], [127.048401, 38.0], [161.0448, 98.0], [179.055496, 181.0], [222.182098, 50.0], [313.03949, 43.0], [341.107788, 366.0], [343.186188, 44.0], [360.380402, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methylglutaric acid (delta mass: 97.9768 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_17:scan:617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324949", "EXTRACTSCAN": "3410", "SCANS": "3410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-6900000000-f3f7fdda09d48b7a3f59"}, "peaks": [[57.0331, 272.0], [59.012299, 68.0], [71.4617, 74.0], [75.837898, 11.0], [87.614098, 10.0], [99.0438, 565.0], [101.023003, 152.0], [101.787003, 13.0], [107.387604, 12.0], [136.999603, 18.0], [155.011703, 17.0], [161.044601, 999.0], [173.012497, 82.0], [198.992599, 25.0], [203.774902, 14.0], [209.338593, 10.0], [223.861603, 11.0], [228.270706, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 97.9771 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_9:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324950", "EXTRACTSCAN": "3411", "SCANS": "3411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-3b7433756344728a1c04"}, "peaks": [[57.1031, 18.0], [72.628098, 35.0], [73.027901, 277.0], [83.048698, 22.0], [85.028603, 29.0], [85.4842, 20.0], [93.0327, 522.0], [99.007599, 89.0], [99.044098, 89.0], [110.634697, 21.0], [111.044403, 378.0], [114.290199, 22.0], [129.019196, 29.0], [133.171295, 22.0], [137.023407, 254.0], [143.033707, 53.0], [155.034103, 235.0], [173.044495, 999.0], [206.452194, 25.0], [224.431396, 21.0], [249.668594, 27.0], [271.228394, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324951", "EXTRACTSCAN": "3412", "SCANS": "3412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0908000000-39d8b0c6c138f5062524"}, "peaks": [[94.028297, 19.0], [126.091301, 16.0], [130.085693, 74.0], [161.0961, 33.0], [163.111496, 993.0], [191.106506, 21.0], [276.197113, 94.0], [320.186615, 999.0], [366.202789, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 57.9569 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:38_OS8_M_SAMPLE_Env_D2_Neg:scan:2631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324952", "EXTRACTSCAN": "3413", "SCANS": "3413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0819000000-f2f62b5abc529014571d"}, "peaks": [[86.023399, 11.0], [113.0597, 12.0], [115.038696, 32.0], [126.091202, 22.0], [130.085999, 64.0], [156.101807, 15.0], [161.096298, 29.0], [163.111801, 999.0], [191.106796, 30.0], [195.089493, 16.0], [200.091904, 61.0], [218.118103, 67.0], [276.196686, 94.0], [283.071014, 19.0], [320.186798, 994.0], [378.145996, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[5-(2-Hydroxypropyl)oxolan-2-yl]propanoic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324953", "EXTRACTSCAN": "3414", "SCANS": "3414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1390000000-f9dec5cfa81df0dc10e5"}, "peaks": [[57.033199, 89.0], [69.033096, 21.0], [71.048798, 26.0], [87.0438, 16.0], [93.069504, 11.0], [95.085297, 44.0], [97.064499, 32.0], [111.0802, 71.0], [114.900597, 43.0], [157.122406, 321.0], [159.013901, 11.0], [171.065399, 16.0], [180.984802, 17.0], [181.122803, 20.0], [201.112595, 999.0], [223.096802, 13.0], [225.005402, 12.0], [225.051193, 33.0], [225.095901, 11.0], [232.988098, 14.0], [237.067001, 15.0], [241.039597, 20.0], [269.039703, 57.0], [269.101898, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(Z)-14-(3,5-dihydroxyphenyl)tetradec-10-enyl]benzene-1,3-diol (delta mass: 83.0374 Da; putative annotation: N/A; putative formula: C4H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:3475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324954", "EXTRACTSCAN": "3415", "SCANS": "3415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900000-bdfb3e7f4cbfa04f536e"}, "peaks": [[112.984001, 17.0], [123.043999, 31.0], [135.043701, 17.0], [222.9608, 10.0], [367.264801, 30.0], [369.241913, 14.0], [411.253998, 999.0], [451.283203, 33.0], [494.290009, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15-(1,3-dihydroxy-3-methylbutyl)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.0\u0142,\u0105?.0?,?.0\u0105?,\u0105?]icosa-1(12),2,5,10,14,16,18-heptaen-20-one (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_3:scan:2137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324955", "EXTRACTSCAN": "3416", "SCANS": "3416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0009800000-f4962a06b8501eaaf23b"}, "peaks": [[279.065094, 23.0], [295.059692, 28.0], [307.061096, 159.0], [308.03241, 150.0], [323.055786, 130.0], [351.050903, 603.0], [384.083893, 19.0], [399.108093, 23.0], [409.091705, 12.0], [427.103088, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 333.1064 Da; putative annotation: N/A; putative formula: C16H20N3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324956", "EXTRACTSCAN": "3417", "SCANS": "3417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f95-1900000000-b85b790c9319384705bb"}, "peaks": [[70.441597, 72.0], [72.0439, 169.0], [91.795097, 184.0], [98.034302, 91.0], [108.901802, 93.0], [127.049896, 873.0], [135.651901, 96.0], [140.045197, 460.0], [154.060806, 534.0], [168.511703, 94.0], [197.067398, 999.0], [530.168518, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 552.1119 Da; putative annotation: N/A; putative formula: C38H20N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-NEB12a:scan:4342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324957", "EXTRACTSCAN": "3418", "SCANS": "3418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2290000000-7f9dbfcde55bc87f9842"}, "peaks": [[57.032902, 18.0], [85.027802, 254.0], [116.270203, 11.0], [129.0177, 26.0], [147.028198, 20.0], [156.961502, 14.0], [179.0336, 19.0], [191.018494, 224.0], [209.0009, 16.0], [209.029404, 999.0], [371.065796, 13.0], [560.389099, 11.0], [568.764771, 13.0], [592.50769, 12.0], [672.449524, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 170.0349 Da; putative annotation: N/A; putative formula: C7H2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-SA3-CC:scan:1661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324958", "EXTRACTSCAN": "3419", "SCANS": "3419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8906000000-7f12f882f25de304c1f5"}, "peaks": [[59.012299, 353.0], [71.012199, 298.0], [76.584297, 119.0], [89.022797, 579.0], [92.110199, 480.0], [101.023102, 175.0], [113.0233, 208.0], [119.033798, 370.0], [128.912796, 132.0], [129.435303, 151.0], [151.060196, 323.0], [165.9711, 127.0], [179.054993, 385.0], [270.946991, 144.0], [313.114105, 999.0], [349.090393, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 132.0376 Da; putative annotation: N/A; putative formula: C4H10N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0042_MX746106_negBA_45-045:scan:982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324959", "EXTRACTSCAN": "3420", "SCANS": "3420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2902000000-de8e47fd9379606d33f6"}, "peaks": [[59.012299, 77.0], [71.010201, 42.0], [72.990898, 120.0], [73.030502, 120.0], [85.028198, 120.0], [89.022202, 38.0], [99.006104, 120.0], [101.0196, 121.0], [103.0019, 316.0], [113.021202, 365.0], [131.030594, 184.0], [133.011597, 23.0], [157.009796, 75.0], [193.032394, 999.0], [325.069489, 326.0], [325.102997, 109.0], [325.123291, 109.0], [325.187805, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 427.9698 Da; putative annotation: N/A; putative formula: C8N10O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:5029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324960", "EXTRACTSCAN": "3421", "SCANS": "3421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090100000-72ad3ac9c2e79e2fd16c"}, "peaks": [[79.955803, 63.0], [80.9636, 77.0], [132.043503, 17.0], [212.000305, 999.0], [213.003403, 24.0], [219.500107, 10.0], [233.982101, 20.0], [404.980499, 24.0], [446.989807, 166.0], [447.988098, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 712.9116 Da; putative annotation: N/A; putative formula: C18H3N9O21S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.936000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:5763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324961", "EXTRACTSCAN": "3422", "SCANS": "3422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mr-3923012000-f7dea5d01cf534f3a3aa"}, "peaks": [[62.7118, 30.0], [71.012497, 34.0], [74.023102, 72.0], [75.007103, 64.0], [85.027901, 227.0], [87.122498, 36.0], [95.012199, 121.0], [95.849701, 35.0], [99.007004, 105.0], [103.001999, 44.0], [110.939102, 82.0], [112.936203, 100.0], [113.022697, 999.0], [117.0177, 56.0], [128.160995, 32.0], [142.060699, 36.0], [150.547607, 33.0], [175.022995, 378.0], [192.064697, 62.0], [201.514801, 34.0], [286.970703, 186.0], [288.96759, 199.0], [300.69101, 34.0], [322.948212, 146.0], [324.945496, 330.0], [326.942413, 137.0], [538.000977, 49.0], [540.000427, 121.0], [541.996277, 43.0], [672.879211, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 306.2193 Da; putative annotation: N/A; putative formula: C19H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:12951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324962", "EXTRACTSCAN": "3423", "SCANS": "3423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8983000000-27a4f287bd926f65c6e8"}, "peaks": [[59.013, 330.0], [61.253399, 54.0], [62.1203, 63.0], [71.0131, 219.0], [72.642799, 70.0], [83.357498, 64.0], [87.008301, 75.0], [89.023903, 508.0], [91.912598, 92.0], [101.024002, 246.0], [111.594597, 94.0], [112.985397, 195.0], [113.0243, 166.0], [115.9207, 199.0], [119.034897, 220.0], [120.238998, 67.0], [130.944305, 121.0], [131.944397, 76.0], [143.034698, 117.0], [178.933395, 74.0], [197.105301, 84.0], [206.657593, 75.0], [233.294296, 80.0], [234.250107, 72.0], [264.858704, 70.0], [277.217194, 999.0], [278.221008, 185.0], [296.207306, 81.0], [328.357697, 86.0], [341.109192, 239.0], [354.412689, 82.0], [388.489594, 75.0], [391.029907, 80.0], [414.49649, 81.0], [632.297913, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AC000426 Citrinin|Antimycin|(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 67.985 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085779:RT_Jake_PPL_Blank_1neg:scan:1335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324963", "EXTRACTSCAN": "3424", "SCANS": "3424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0490000000-7e9564d4787f8a3ab7fa"}, "peaks": [[87.007103, 23.0], [99.043602, 11.0], [112.984001, 232.0], [129.054398, 13.0], [165.090897, 509.0], [180.972504, 10.0], [205.083893, 322.0], [223.094803, 37.0], [229.008194, 24.0], [229.0513, 13.0], [231.063507, 32.0], [249.074203, 999.0], [257.138885, 20.0], [267.084808, 13.0], [271.056885, 55.0], [272.997711, 22.0], [273.071594, 45.0], [298.978394, 14.0], [316.987915, 17.0], [317.029297, 11.0], [317.062195, 86.0], [317.161591, 25.0], [317.196991, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 149.0555 Da; putative annotation: N/A; putative formula: C2H7N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324964", "EXTRACTSCAN": "3425", "SCANS": "3425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9800000000-250da0b1ceaa20da4175"}, "peaks": [[57.034599, 16.0], [59.013901, 999.0], [59.016998, 29.0], [60.0172, 181.0], [70.527397, 11.0], [71.013901, 350.0], [72.017303, 90.0], [72.993103, 83.0], [73.996696, 13.0], [75.438202, 11.0], [82.123398, 12.0], [85.029602, 118.0], [86.032898, 26.0], [89.024399, 198.0], [90.027802, 52.0], [91.462196, 54.0], [95.013901, 22.0], [101.024498, 135.0], [101.039703, 17.0], [102.027901, 48.0], [113.024696, 66.0], [114.028, 34.0], [119.035301, 60.0], [119.0504, 50.0], [120.0383, 23.0], [120.053703, 46.0], [147.015198, 14.0], [147.045303, 565.0], [148.048599, 879.0], [165.055695, 82.0], [166.059296, 124.0], [194.811005, 13.0], [253.591507, 14.0], [325.992493, 16.0], [328.11261, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid (delta mass: 324.084 Da; putative annotation: N/A; putative formula: C9H17N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1005:scan:3207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324965", "EXTRACTSCAN": "3426", "SCANS": "3426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-0903000000-9281a2296c8018da084d"}, "peaks": [[59.0131, 13.0], [71.013496, 15.0], [81.034401, 11.0], [85.029404, 19.0], [95.013901, 25.0], [108.021797, 154.0], [109.029503, 999.0], [123.008598, 35.0], [123.044998, 14.0], [133.029694, 74.0], [135.045197, 73.0], [152.011597, 293.0], [153.019394, 949.0], [161.024597, 154.0], [162.028702, 10.0], [179.035004, 15.0], [315.072296, 991.0], [442.497986, 10.0], [477.099487, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 208.0579 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324966", "EXTRACTSCAN": "3427", "SCANS": "3427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0290000000-fcb7102ca8f6f110603d"}, "peaks": [[124.016602, 28.0], [139.0401, 22.0], [152.011505, 249.0], [165.019394, 25.0], [173.060806, 25.0], [202.078796, 13.0], [210.068604, 20.0], [238.063599, 89.0], [253.087006, 114.0], [256.074097, 41.0], [271.097412, 999.0], [271.124207, 13.0], [271.191406, 15.0], [433.150513, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 82.6211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000791:scan:3137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324967", "EXTRACTSCAN": "3428", "SCANS": "3428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5709100000-2a02d569163f64be9515"}, "peaks": [[59.012501, 377.0], [71.012398, 76.0], [80.963997, 29.0], [82.959297, 31.0], [87.0075, 14.0], [89.022903, 208.0], [94.923698, 51.0], [101.023003, 76.0], [113.022797, 51.0], [116.971199, 35.0], [118.9683, 20.0], [119.0336, 97.0], [131.033493, 32.0], [143.034103, 50.0], [145.104797, 247.0], [149.044495, 21.0], [152.994293, 42.0], [154.998993, 21.0], [161.0448, 73.0], [179.055695, 308.0], [180.058701, 19.0], [279.232391, 49.0], [281.247894, 15.0], [283.265289, 61.0], [341.108185, 999.0], [341.221802, 36.0], [342.111389, 112.0], [363.090393, 49.0], [386.291412, 28.0], [387.294098, 50.0], [423.225586, 21.0], [423.291595, 48.0], [423.324707, 18.0], [423.349487, 20.0], [423.386597, 26.0], [423.419708, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 227.0372 Da; putative annotation: N/A; putative formula: C16H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_75_03:scan:6863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324968", "EXTRACTSCAN": "3429", "SCANS": "3429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-6900000000-e8a97d841c4c01674b60"}, "peaks": [[59.0126, 351.0], [61.708099, 38.0], [65.238503, 38.0], [66.571297, 55.0], [66.571999, 128.0], [66.573997, 662.0], [67.108101, 45.0], [71.012497, 286.0], [80.869301, 38.0], [85.977798, 39.0], [89.023102, 810.0], [91.399498, 39.0], [94.431801, 38.0], [100.0392, 477.0], [101.023201, 265.0], [113.0233, 149.0], [119.033897, 175.0], [119.267403, 43.0], [128.034393, 999.0], [130.872803, 45.0], [131.034103, 51.0], [132.876404, 46.0], [142.050201, 237.0], [145.954605, 55.0], [161.0448, 75.0], [170.045502, 62.0], [174.468704, 44.0], [179.055496, 499.0], [188.055801, 63.0], [192.422806, 49.0], [227.684998, 39.0], [239.132401, 43.0], [291.388794, 46.0], [324.609985, 47.0], [368.510315, 47.0], [402.108612, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 643.5906 Da; putative annotation: N/A; putative formula: C42H77NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.647000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_9_HILICneg:scan:1643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324969", "EXTRACTSCAN": "3430", "SCANS": "3430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059l-9401003000-ebe92983166bac0186b5"}, "peaks": [[59.014, 956.0], [68.108597, 65.0], [71.014, 579.0], [87.361603, 63.0], [89.024399, 869.0], [91.621201, 110.0], [91.631798, 125.0], [95.0149, 86.0], [96.9599, 412.0], [101.0243, 459.0], [113.024902, 257.0], [118.522903, 58.0], [119.035004, 347.0], [132.471207, 65.0], [143.036194, 64.0], [150.607803, 66.0], [161.047104, 115.0], [166.007507, 78.0], [179.056793, 294.0], [239.240707, 87.0], [280.263092, 199.0], [335.334015, 220.0], [381.338715, 137.0], [391.003387, 81.0], [482.091797, 65.0], [644.596802, 999.0], [662.604004, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of protirelin CollisionEnergy:102040 (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2F:scan:1264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324970", "EXTRACTSCAN": "3431", "SCANS": "3431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0694000000-e8e8e878d43baece17e8"}, "peaks": [[67.029602, 22.0], [82.029297, 16.0], [93.045502, 18.0], [108.056503, 211.0], [109.040398, 15.0], [113.071899, 40.0], [123.055901, 13.0], [124.040001, 69.0], [127.051102, 74.0], [132.056396, 283.0], [135.056, 36.0], [153.066406, 11.0], [160.087601, 32.0], [167.045898, 380.0], [173.4599, 18.0], [179.045898, 57.0], [186.066406, 10.0], [189.114197, 40.0], [203.093506, 999.0], [204.077103, 30.0], [219.088394, 40.0], [233.104095, 49.0], [247.083405, 514.0], [263.114685, 212.0], [264.110992, 13.0], [343.152191, 90.0], [361.162689, 834.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(3R,4S,8S,8aS)-3-Hydroxy-6,8a-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] 4-hydroxybenzoate (delta mass: 67.9889 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C6_GC6_01_8216:scan:593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324971", "EXTRACTSCAN": "3432", "SCANS": "3432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0203900000-c1c2d95ab2595dca05fd"}, "peaks": [[92.025497, 17.0], [93.034698, 24.0], [99.043198, 70.0], [135.884399, 13.0], [136.016205, 114.0], [137.024796, 108.0], [199.146301, 16.0], [217.161194, 15.0], [224.570206, 12.0], [239.9897, 14.0], [319.016205, 11.0], [355.190002, 366.0], [454.758789, 13.0], [455.243988, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 256.1103 Da; putative annotation: N/A; putative formula: C16H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C5_Hand_swab_pre_Peach_Peach2:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324972", "EXTRACTSCAN": "3433", "SCANS": "3433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-4907000000-a03fcfbcdbe11a4e1fe1"}, "peaks": [[59.013199, 448.0], [68.994797, 53.0], [71.009499, 17.0], [71.013, 329.0], [72.992401, 18.0], [73.029099, 17.0], [75.008301, 24.0], [83.013397, 20.0], [85.028702, 50.0], [87.008202, 25.0], [89.024101, 514.0], [95.013298, 26.0], [101.0243, 268.0], [109.029297, 19.0], [112.985397, 96.0], [113.024399, 214.0], [119.034599, 187.0], [121.029198, 135.0], [123.008202, 43.0], [131.035004, 23.0], [137.024796, 127.0], [143.035004, 64.0], [145.0867, 76.0], [153.055603, 219.0], [155.035904, 20.0], [160.0159, 88.0], [161.024902, 19.0], [161.046204, 54.0], [166.062698, 282.0], [167.000595, 18.0], [179.057007, 108.0], [181.014206, 73.0], [181.087708, 164.0], [182.0233, 68.0], [183.029007, 57.0], [197.046494, 543.0], [270.089996, 28.0], [285.113495, 67.0], [298.08371, 59.0], [313.107697, 45.0], [324.098785, 58.0], [325.106415, 96.0], [326.078094, 76.0], [326.117188, 50.0], [340.133087, 59.0], [341.104614, 699.0], [356.127899, 396.0], [371.146698, 999.0], [415.128296, 19.0], [597.219604, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 474.3196 Da; putative annotation: N/A; putative formula: C25H46O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool2_20230523052559:scan:5521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324973", "EXTRACTSCAN": "3434", "SCANS": "3434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kbr-6912000000-39ac504c1781b334413f"}, "peaks": [[59.012699, 534.0], [61.7313, 120.0], [71.012604, 367.0], [85.027496, 153.0], [89.023399, 809.0], [101.023003, 505.0], [116.034401, 138.0], [119.033798, 508.0], [125.023399, 182.0], [143.0345, 238.0], [161.044495, 185.0], [179.055496, 999.0], [283.265289, 329.0], [284.053314, 149.0], [303.139709, 273.0], [341.109497, 322.0], [352.249603, 152.0], [485.14621, 259.0], [524.844604, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 200.1415 Da; putative annotation: N/A; putative formula: C11H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060044:scan:1635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324974", "EXTRACTSCAN": "3435", "SCANS": "3435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r5-0900000000-ab6bdfce88f76f5bb121"}, "peaks": [[93.025101, 11.0], [95.013901, 40.0], [103.003601, 16.0], [113.024399, 554.0], [113.225304, 11.0], [128.541504, 10.0], [131.034897, 29.0], [131.437607, 17.0], [131.453293, 14.0], [131.473907, 18.0], [131.482193, 33.0], [131.488297, 43.0], [131.495697, 58.0], [131.501694, 40.0], [131.511993, 27.0], [131.5345, 13.0], [131.538895, 15.0], [131.546494, 19.0], [131.778198, 11.0], [170.9254, 11.0], [175.024597, 650.0], [193.035095, 994.0], [198.1138, 17.0], [199.133606, 999.0], [201.512207, 12.0], [207.2724, 10.0], [253.805206, 10.0], [281.056305, 10.0], [338.228485, 11.0], [356.830811, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 214.1567 Da; putative annotation: N/A; putative formula: C12H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060059:scan:2683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324975", "EXTRACTSCAN": "3436", "SCANS": "3436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-0920000000-1098492fab54843439f1"}, "peaks": [[95.013397, 29.0], [96.309097, 21.0], [100.004501, 18.0], [102.561203, 18.0], [103.0037, 28.0], [106.374603, 17.0], [110.116302, 17.0], [113.0243, 690.0], [116.874702, 19.0], [123.013702, 19.0], [124.634003, 21.0], [131.035095, 33.0], [131.459396, 34.0], [131.467102, 53.0], [131.478104, 28.0], [131.488098, 55.0], [131.493103, 23.0], [131.496597, 25.0], [131.504898, 107.0], [131.5112, 87.0], [131.515793, 45.0], [131.525894, 19.0], [131.540405, 30.0], [131.787003, 23.0], [134.746506, 19.0], [145.812607, 17.0], [167.861893, 20.0], [171.894302, 21.0], [175.024506, 935.0], [185.357697, 19.0], [193.035004, 902.0], [205.315994, 18.0], [205.983505, 21.0], [213.149094, 999.0], [243.748001, 19.0], [252.4814, 17.0], [271.540009, 21.0], [283.686615, 18.0], [300.304993, 19.0], [328.230804, 21.0], [328.32901, 18.0], [332.926208, 21.0], [338.301208, 21.0], [344.154602, 21.0], [375.596588, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 92.0474 Da; putative annotation: N/A; putative formula: C4H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060067:scan:91", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324976", "EXTRACTSCAN": "3437", "SCANS": "3437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3920000000-dfd2bffba7e7d27ab6e3"}, "peaks": [[64.8535, 32.0], [65.025497, 28.0], [65.962601, 29.0], [66.2034, 37.0], [70.765198, 31.0], [71.240898, 32.0], [72.377899, 29.0], [72.777901, 27.0], [75.371696, 30.0], [78.293999, 28.0], [82.861702, 30.0], [85.029602, 318.0], [87.008698, 84.0], [87.063797, 28.0], [88.0382, 31.0], [88.9114, 30.0], [90.948997, 33.0], [95.013802, 120.0], [98.3993, 28.0], [98.721703, 31.0], [99.008698, 136.0], [113.024498, 999.0], [113.787697, 35.0], [114.028, 30.0], [119.404999, 29.0], [129.019302, 199.0], [131.035004, 51.0], [131.426804, 34.0], [131.436401, 34.0], [131.455002, 36.0], [131.463501, 62.0], [131.469299, 42.0], [131.474899, 43.0], [131.485397, 89.0], [131.493393, 54.0], [131.498001, 50.0], [131.502701, 134.0], [131.513199, 106.0], [157.014099, 258.0], [160.443695, 27.0], [171.958298, 33.0], [175.024704, 142.0], [175.356094, 30.0], [191.056107, 164.0], [193.209595, 29.0], [207.050903, 283.0], [237.032501, 30.0], [249.061203, 264.0], [254.536499, 28.0], [256.711304, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 30.0101 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:52_b1t4_double_KO:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324977", "EXTRACTSCAN": "3438", "SCANS": "3438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ks-0900000000-13fb5838feb970cebd99"}, "peaks": [[50.421101, 18.0], [74.197197, 24.0], [83.014801, 20.0], [95.060402, 199.0], [111.617599, 22.0], [112.066399, 22.0], [121.076302, 46.0], [122.0476, 38.0], [123.055603, 65.0], [123.091904, 31.0], [134.047699, 42.0], [137.071198, 999.0], [149.071198, 415.0], [151.050797, 41.0], [165.066299, 23.0], [166.0383, 25.0], [167.034897, 42.0], [167.082108, 898.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine 5'-diphosphate (delta mass: 324.0158 Da; putative annotation: N/A; putative formula: C13H13N2O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:3302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324978", "EXTRACTSCAN": "3439", "SCANS": "3439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000900000-cfe36fb815e701893fa7"}, "peaks": [[158.922806, 49.0], [408.014496, 79.0], [426.022491, 999.0], [750.072083, 41.0], [750.093628, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 504.1731 Da; putative annotation: N/A; putative formula: C21H20N12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324979", "EXTRACTSCAN": "3440", "SCANS": "3440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-4911030000-ef1679fab0318afa8dfb"}, "peaks": [[59.014198, 409.0], [71.014397, 215.0], [89.024597, 570.0], [101.025299, 275.0], [113.026001, 245.0], [114.385902, 154.0], [119.034698, 189.0], [149.046402, 432.0], [161.042694, 173.0], [179.057098, 999.0], [221.066803, 402.0], [341.115814, 250.0], [391.154297, 150.0], [503.166595, 901.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 384.1266 Da; putative annotation: N/A; putative formula: C14H24O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324980", "EXTRACTSCAN": "3441", "SCANS": "3441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0390000000-88e640e0dc97c2f54f95"}, "peaks": [[59.013199, 51.0], [124.0168, 37.0], [139.040207, 19.0], [152.011505, 258.0], [165.019394, 33.0], [166.054199, 51.0], [167.057907, 11.0], [173.061005, 24.0], [184.001007, 12.0], [210.068604, 22.0], [237.055603, 20.0], [238.063705, 85.0], [253.086807, 122.0], [256.074097, 37.0], [271.097595, 999.0], [433.150604, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mitoxantrone (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_MXT:scan:992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324981", "EXTRACTSCAN": "3442", "SCANS": "3442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008c-0029200000-8832a713cdf8fd2a1498"}, "peaks": [[64.811401, 17.0], [88.5924, 16.0], [125.427002, 17.0], [167.161194, 21.0], [167.860504, 17.0], [217.242905, 39.0], [217.269608, 102.0], [254.046097, 27.0], [276.054688, 28.0], [277.0625, 25.0], [279.076996, 42.0], [280.869995, 25.0], [291.077606, 32.0], [292.084015, 30.0], [295.07251, 179.0], [297.085205, 21.0], [303.169006, 25.0], [325.120605, 24.0], [342.122192, 153.0], [343.130615, 74.0], [352.130707, 198.0], [357.135101, 39.0], [364.130798, 87.0], [369.132904, 65.0], [370.140503, 590.0], [375.525085, 17.0], [383.090088, 29.0], [383.14859, 999.0], [383.190002, 22.0], [413.179993, 18.0], [425.181091, 46.0], [435.735504, 15.0], [443.193512, 581.0], [464.281799, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 46.0092 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G8_GG8_01_8244:scan:327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324982", "EXTRACTSCAN": "3443", "SCANS": "3443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0509000000-6918b2754aab8ba830ac"}, "peaks": [[85.031403, 42.0], [101.026802, 67.0], [113.023804, 85.0], [119.035004, 77.0], [143.034805, 24.0], [147.116196, 29.0], [149.041397, 62.0], [179.054794, 102.0], [193.121506, 146.0], [373.186188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 251.044 Da; putative annotation: N/A; putative formula: C12H13NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_F10:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324983", "EXTRACTSCAN": "3444", "SCANS": "3444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-97209e25edfa28e8c6fd"}, "peaks": [[119.050598, 12.0], [120.0457, 24.0], [134.061401, 20.0], [144.045502, 17.0], [147.032898, 37.0], [160.040695, 176.0], [162.056396, 999.0], [188.035904, 26.0], [206.046295, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 158.0577 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:1983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324984", "EXTRACTSCAN": "3445", "SCANS": "3445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-6f1fc9e14f90b422ea46"}, "peaks": [[50.430401, 14.0], [59.012501, 189.0], [71.012497, 215.0], [71.086899, 35.0], [72.991898, 22.0], [73.028198, 47.0], [78.957802, 25.0], [79.955704, 15.0], [80.963699, 19.0], [81.033096, 18.0], [83.012604, 22.0], [85.028297, 48.0], [85.064598, 41.0], [89.023003, 94.0], [96.778, 21.0], [97.028198, 18.0], [101.023102, 138.0], [113.059402, 79.0], [115.038803, 64.0], [159.055496, 41.0], [181.070801, 999.0], [205.060898, 27.0], [215.152298, 16.0], [219.077194, 49.0], [339.078308, 61.0], [339.123993, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 439.1839 Da; putative annotation: N/A; putative formula: C21H29NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "614.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324985", "EXTRACTSCAN": "3446", "SCANS": "3446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6901000000-43bee6068825aff8c23c"}, "peaks": [[57.033699, 86.0], [59.013, 193.0], [71.013199, 284.0], [72.992401, 175.0], [73.0289, 21.0], [75.008003, 160.0], [79.956802, 280.0], [80.9646, 58.0], [84.021301, 17.0], [85.028999, 746.0], [86.0326, 14.0], [87.008202, 50.0], [89.023903, 73.0], [92.085297, 71.0], [95.013397, 125.0], [96.959801, 270.0], [99.008499, 53.0], [101.024101, 17.0], [103.0037, 44.0], [107.050102, 716.0], [113.024399, 962.0], [114.027802, 52.0], [114.092499, 16.0], [115.003601, 47.0], [127.051399, 22.0], [128.035706, 16.0], [130.066406, 50.0], [133.014297, 52.0], [137.060593, 21.0], [145.061996, 73.0], [149.024597, 16.0], [165.091995, 233.0], [169.127808, 15.0], [174.056, 40.0], [175.024704, 348.0], [179.072006, 20.0], [187.007004, 999.0], [193.0354, 51.0], [243.134903, 41.0], [245.048798, 140.0], [259.027588, 15.0], [263.113892, 100.0], [350.088501, 395.0], [351.091888, 66.0], [371.134888, 174.0], [385.168304, 17.0], [437.239594, 22.0], [613.117798, 18.0], [613.275391, 16.0], [614.267883, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098427_n:scan:804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324986", "EXTRACTSCAN": "3447", "SCANS": "3447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-4f7c3eaacd328126d07f"}, "peaks": [[59.809502, 21.0], [66.173302, 21.0], [80.773102, 24.0], [81.942101, 22.0], [143.069199, 24.0], [144.044205, 188.0], [146.059799, 626.0], [161.059906, 23.0], [172.039307, 30.0], [190.049896, 999.0], [190.115295, 25.0], [230.031906, 34.0], [232.220993, 27.0], [258.109589, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9E,11Z)-8-Hydroxyoctadeca-9,11-dienoic acid (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001_134-17:scan:2208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324987", "EXTRACTSCAN": "3448", "SCANS": "3448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0191000000-4979a2c6d888d4fd9417"}, "peaks": [[59.659901, 24.0], [155.106506, 12.0], [171.101593, 63.0], [183.101898, 146.0], [195.138397, 16.0], [238.081696, 23.0], [277.21759, 161.0], [295.227997, 999.0], [317.210114, 103.0], [363.216187, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 57.9547 Da; putative annotation: N/A; putative formula: CO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324988", "EXTRACTSCAN": "3449", "SCANS": "3449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0492180000-1cf701d5bba9230527a4"}, "peaks": [[135.969696, 69.0], [135.971207, 70.0], [152.9897, 61.0], [152.991394, 189.0], [152.993195, 372.0], [152.994995, 561.0], [152.996796, 534.0], [152.998596, 330.0], [153.000397, 141.0], [241.003998, 130.0], [241.007599, 245.0], [241.011093, 355.0], [241.014694, 317.0], [241.018204, 191.0], [241.021805, 75.0], [279.21991, 124.0], [279.224304, 355.0], [279.22879, 604.0], [279.233185, 769.0], [279.23761, 585.0], [279.242004, 336.0], [279.24649, 103.0], [280.230988, 71.0], [280.235413, 99.0], [280.239899, 82.0], [280.244385, 47.0], [315.034607, 72.0], [315.039886, 170.0], [315.045197, 277.0], [315.050507, 308.0], [315.055786, 209.0], [315.061096, 106.0], [415.206085, 51.0], [415.214111, 101.0], [415.222107, 148.0], [415.230194, 131.0], [415.23819, 80.0], [595.237122, 58.0], [595.250916, 210.0], [595.264709, 522.0], [595.278381, 860.0], [595.292175, 999.0], [595.30603, 709.0], [595.319824, 384.0], [595.333618, 115.0], [596.27063, 85.0], [596.284424, 137.0], [596.298218, 141.0], [596.312012, 92.0], [596.325806, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 304.1012 Da; putative annotation: N/A; putative formula: C12H21N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_80_metabolomics_neg:scan:713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324989", "EXTRACTSCAN": "3450", "SCANS": "3450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0940000000-74d0cd7a79af3d223327"}, "peaks": [[121.124901, 29.0], [125.1483, 28.0], [126.301003, 23.0], [128.034393, 999.0], [128.045303, 49.0], [130.086395, 483.0], [189.100403, 24.0], [197.128998, 56.0], [221.751404, 91.0], [223.108505, 120.0], [237.124496, 41.0], [241.118698, 125.0], [259.13031, 300.0], [281.111603, 196.0], [303.046112, 104.0], [321.055786, 30.0], [423.56311, 27.0], [494.549713, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 352.2986 Da; putative annotation: N/A; putative formula: C23H36N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324990", "EXTRACTSCAN": "3451", "SCANS": "3451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5409000000-89432d46be4c617e985e"}, "peaks": [[57.033401, 14.0], [59.012798, 252.0], [59.016201, 16.0], [71.012901, 195.0], [72.991898, 19.0], [73.028397, 58.0], [75.007301, 20.0], [80.822403, 10.0], [85.028503, 46.0], [87.007698, 476.0], [87.013802, 18.0], [87.0439, 11.0], [88.010696, 11.0], [89.023399, 277.0], [90.026497, 13.0], [95.012604, 13.0], [97.028099, 13.0], [99.007401, 22.0], [101.023399, 478.0], [102.026398, 21.0], [112.984596, 11.0], [113.023399, 130.0], [119.033997, 120.0], [125.0233, 32.0], [131.033905, 18.0], [143.034103, 121.0], [149.044403, 10.0], [161.044907, 60.0], [179.055405, 106.0], [211.076202, 11.0], [279.233704, 11.0], [299.202515, 16.0], [315.197388, 17.0], [323.098389, 525.0], [323.295593, 999.0], [324.101715, 75.0], [324.298889, 263.0], [325.103088, 14.0], [325.303986, 34.0], [337.312195, 18.0], [341.108704, 254.0], [342.110809, 47.0], [343.113708, 10.0], [693.381714, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-tyrosine (delta mass: 223.0846 Da; putative annotation: N/A; putative formula: C11H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:2455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324991", "EXTRACTSCAN": "3452", "SCANS": "3452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-0890000000-f80b8d4048c81b8d4861"}, "peaks": [[70.0299, 20.0], [93.0354, 17.0], [107.051399, 86.0], [108.022903, 10.0], [119.051102, 37.0], [163.039001, 78.0], [178.085403, 87.0], [180.064606, 700.0], [222.076401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 312.2281 Da; putative annotation: N/A; putative formula: C22H32O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_C_Hilic_Neg:scan:1069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324992", "EXTRACTSCAN": "3453", "SCANS": "3453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-4e50095630d69a640440"}, "peaks": [[144.0448, 148.0], [159.031799, 43.0], [170.060394, 125.0], [173.4021, 13.0], [214.159103, 12.0], [240.138306, 103.0], [241.145905, 35.0], [258.148712, 999.0], [259.1521, 35.0], [260.154694, 16.0], [273.135986, 13.0], [277.183014, 14.0], [278.186188, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-diphosphate (delta mass: 347.0649 Da; putative annotation: N/A; putative formula: C8H19N3O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-07042018-2:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324993", "EXTRACTSCAN": "3454", "SCANS": "3454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0537900300-fc7d5fc9cbc3a06d3e66"}, "peaks": [[78.963402, 82.0], [82.520103, 49.0], [111.021698, 49.0], [112.023499, 49.0], [118.948097, 49.0], [134.045502, 213.0], [138.972, 49.0], [158.9328, 164.0], [168.030807, 49.0], [174.979904, 49.0], [182.994797, 49.0], [189.957504, 49.0], [190.370193, 49.0], [211.010101, 49.0], [211.494293, 49.0], [212.011993, 49.0], [253.997803, 82.0], [261.136597, 49.0], [266.091888, 49.0], [272.97049, 49.0], [288.372498, 49.0], [300.637604, 49.0], [315.879486, 49.0], [323.024902, 82.0], [327.173798, 49.0], [328.047607, 164.0], [329.037903, 49.0], [334.912598, 49.0], [342.041687, 49.0], [346.055786, 49.0], [347.71759, 49.0], [349.164215, 49.0], [355.068787, 49.0], [368.0224, 49.0], [382.739288, 49.0], [386.005188, 49.0], [391.083496, 49.0], [393.877411, 49.0], [402.995789, 82.0], [408.030304, 82.0], [426.015289, 999.0], [469.972809, 82.0], [656.858704, 49.0], [709.209595, 49.0], [727.107117, 49.0], [737.057129, 49.0], [742.601685, 49.0], [753.927673, 49.0], [772.911072, 49.0], [773.099487, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.3359 Da; putative annotation: N/A; putative formula: C31H42N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096943_n:scan:1892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324994", "EXTRACTSCAN": "3455", "SCANS": "3455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07kr-9610000000-a64952bfef1963df8819"}, "peaks": [[59.012501, 764.0], [60.6735, 72.0], [60.985699, 93.0], [67.193703, 72.0], [69.355904, 74.0], [71.012299, 553.0], [75.920303, 71.0], [76.119202, 81.0], [78.748596, 81.0], [82.957901, 91.0], [87.007401, 101.0], [89.023003, 999.0], [96.958504, 97.0], [99.006897, 128.0], [101.023003, 374.0], [112.9841, 110.0], [113.023003, 365.0], [119.033798, 372.0], [131.033295, 86.0], [143.034195, 141.0], [144.791504, 104.0], [161.044907, 244.0], [171.102097, 101.0], [179.055099, 511.0], [187.098007, 88.0], [209.078293, 109.0], [215.164703, 82.0], [239.698898, 82.0], [250.083893, 90.0], [265.148407, 253.0], [296.65271, 83.0], [311.169403, 164.0], [315.256195, 88.0], [331.189911, 104.0], [612.231323, 100.0], [613.351196, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 536.2279 Da; putative annotation: N/A; putative formula: C29H36N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097057_n:scan:1067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324995", "EXTRACTSCAN": "3456", "SCANS": "3456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9601000000-eef9abc6d46d217ca28b"}, "peaks": [[59.012402, 812.0], [60.015701, 33.0], [71.008598, 34.0], [71.012398, 611.0], [72.015602, 46.0], [72.991699, 27.0], [73.028, 37.0], [83.012001, 29.0], [85.028099, 107.0], [87.007301, 46.0], [89.023003, 999.0], [90.026299, 64.0], [95.012398, 26.0], [99.007103, 40.0], [99.043503, 25.0], [101.023003, 458.0], [102.026802, 42.0], [112.984497, 23.0], [113.023201, 353.0], [114.026497, 35.0], [119.033798, 352.0], [120.037201, 35.0], [125.022903, 24.0], [131.033905, 57.0], [137.023193, 25.0], [143.033905, 79.0], [144.037598, 42.0], [151.038895, 39.0], [161.044495, 80.0], [179.055099, 243.0], [180.059006, 64.0], [181.048599, 41.0], [189.112793, 39.0], [195.065994, 46.0], [209.081207, 24.0], [221.065598, 41.0], [239.092499, 36.0], [312.097595, 25.0], [326.116608, 56.0], [327.120697, 51.0], [328.1203, 27.0], [341.139099, 130.0], [342.144409, 128.0], [342.179688, 23.0], [343.147308, 100.0], [388.152405, 24.0], [421.1875, 84.0], [515.196472, 26.0], [535.222229, 23.0], [715.282471, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 218.167 Da; putative annotation: N/A; putative formula: C15H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:7436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324996", "EXTRACTSCAN": "3457", "SCANS": "3457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9600000000-8bb188e62e5c8de73720"}, "peaks": [[56.910702, 84.0], [57.033199, 79.0], [59.012501, 685.0], [66.232498, 74.0], [68.604897, 82.0], [69.533798, 83.0], [71.012398, 344.0], [72.877403, 83.0], [72.9916, 855.0], [73.028, 174.0], [74.5802, 84.0], [85.027901, 558.0], [86.433403, 87.0], [89.022903, 293.0], [95.012299, 113.0], [98.567902, 88.0], [101.023102, 370.0], [103.002098, 317.0], [113.022903, 999.0], [113.538498, 81.0], [121.676201, 82.0], [131.033905, 137.0], [156.067596, 86.0], [157.187103, 82.0], [163.843994, 95.0], [193.034103, 336.0], [223.430099, 102.0], [411.2005, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 217.1431 Da; putative annotation: N/A; putative formula: C9H19N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "882.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_AAM:scan:3293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324997", "EXTRACTSCAN": "3458", "SCANS": "3458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0011008090-3efc3a0afdb01ccabd6e"}, "peaks": [[78.960297, 11.0], [179.058197, 32.0], [216.098694, 15.0], [216.135605, 196.0], [341.107697, 30.0], [383.122101, 119.0], [432.194794, 11.0], [443.142303, 27.0], [485.150696, 22.0], [665.213684, 999.0], [666.206787, 29.0], [667.216492, 20.0], [763.191772, 70.0], [824.354126, 29.0], [864.307495, 15.0], [873.286316, 15.0], [882.275085, 79.0], [882.311523, 38.0], [882.360779, 925.0], [882.467773, 23.0], [882.674072, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Carnosine (delta mass: 82.0007 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324998", "EXTRACTSCAN": "3459", "SCANS": "3459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0890000000-61898d5f2302764edf86"}, "peaks": [[61.986801, 14.0], [71.5383, 34.0], [88.039001, 61.0], [110.071098, 277.0], [119.015701, 51.0], [154.061096, 549.0], [161.082108, 12.0], [163.097702, 66.0], [163.110794, 15.0], [181.108398, 50.0], [207.087997, 12.0], [218.054398, 13.0], [225.098907, 999.0], [226.102493, 33.0], [247.080093, 11.0], [279.083099, 38.0], [307.077911, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 131.0948 Da; putative annotation: N/A; putative formula: C6H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_B:scan:623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017324999", "EXTRACTSCAN": "3460", "SCANS": "3460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0900000000-6952a0802c38c74f2e83"}, "peaks": [[57.0331, 23.0], [59.012402, 17.0], [71.012398, 12.0], [71.875099, 37.0], [85.028099, 44.0], [99.007401, 138.0], [100.075104, 11.0], [110.034599, 368.0], [119.015701, 91.0], [129.018097, 999.0], [130.022003, 13.0], [130.086105, 870.0], [131.089706, 19.0], [132.011002, 12.0], [132.995697, 37.0], [141.018906, 10.0], [159.029297, 62.0], [163.112, 235.0], [175.042297, 198.0], [177.039597, 305.0], [178.983093, 16.0], [179.106995, 45.0], [189.059296, 14.0], [195.576904, 10.0], [219.175201, 17.0], [221.030807, 36.0], [223.097794, 13.0], [245.095795, 21.0], [290.052887, 11.0], [291.10199, 18.0], [308.067413, 120.0], [308.132996, 10.0], [308.186096, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00683 PI 36:4 (delta mass: 67.9591 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.478000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-4_Neg_high:scan:4568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325000", "EXTRACTSCAN": "3461", "SCANS": "3461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0022000090-8ec4c774c813ce050942"}, "peaks": [[95.279198, 20.0], [95.279701, 21.0], [152.993607, 26.0], [152.994598, 32.0], [152.995697, 23.0], [222.998398, 28.0], [223.000198, 32.0], [223.001999, 23.0], [241.005798, 43.0], [241.007797, 83.0], [241.009796, 124.0], [241.011795, 115.0], [241.013794, 72.0], [241.015793, 32.0], [255.226593, 52.0], [255.228699, 99.0], [255.230896, 143.0], [255.233093, 127.0], [255.235306, 78.0], [255.237503, 33.0], [297.036987, 22.0], [303.224396, 55.0], [303.227203, 113.0], [303.230103, 174.0], [303.23291, 173.0], [303.235687, 111.0], [303.238586, 53.0], [391.215698, 50.0], [391.21991, 85.0], [391.223999, 103.0], [391.22821, 76.0], [391.2323, 43.0], [553.256775, 25.0], [553.263794, 58.0], [553.270813, 94.0], [553.277771, 103.0], [553.28479, 70.0], [553.291809, 37.0], [601.269775, 19.0], [601.27771, 20.0], [857.459106, 44.0], [857.472595, 150.0], [857.486084, 451.0], [857.499573, 770.0], [857.513123, 999.0], [857.526489, 778.0], [857.539978, 456.0], [857.553528, 153.0], [857.567017, 39.0], [879.479675, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 287.0859 Da; putative annotation: N/A; putative formula: C11H18N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-1-E156_IR002_060:scan:5544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325001", "EXTRACTSCAN": "3462", "SCANS": "3462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-8352c33c5e02585d3f1b"}, "peaks": [[57.0327, 10.0], [57.744598, 12.0], [67.017303, 13.0], [69.548302, 10.0], [85.027702, 113.0], [87.007202, 151.0], [111.007301, 985.0], [129.017502, 24.0], [173.007904, 18.0], [191.018906, 999.0], [264.571289, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 230.0693 Da; putative annotation: N/A; putative formula: C12H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_500:scan:7088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325002", "EXTRACTSCAN": "3463", "SCANS": "3463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-6900000000-624699e1fa374527ee96"}, "peaks": [[54.034199, 14.0], [64.006104, 51.0], [65.013901, 29.0], [65.998001, 840.0], [79.0299, 325.0], [87.056198, 25.0], [97.0168, 42.0], [98.024803, 32.0], [108.032997, 19.0], [109.004303, 13.0], [109.016899, 11.0], [110.012001, 10.0], [111.056801, 19.0], [112.985497, 18.0], [123.019798, 27.0], [125.035698, 112.0], [133.016907, 10.0], [135.020004, 40.0], [136.027893, 128.0], [140.022797, 189.0], [151.051407, 29.0], [155.046295, 999.0], [156.033005, 13.0], [163.014801, 12.0], [164.022903, 121.0], [179.046204, 191.0], [184.028107, 21.0], [284.0672, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 114.029 Da; putative annotation: N/A; putative formula: CH2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:4446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325003", "EXTRACTSCAN": "3464", "SCANS": "3464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9710000000-e60cdb2e3e8f070bbace"}, "peaks": [[51.326099, 43.0], [54.144001, 45.0], [54.206699, 47.0], [57.033798, 70.0], [57.2337, 64.0], [59.0131, 222.0], [65.840103, 56.0], [71.013496, 774.0], [72.428802, 60.0], [72.992699, 933.0], [73.028999, 294.0], [81.952904, 60.0], [83.013603, 370.0], [85.029198, 724.0], [87.008698, 76.0], [88.527496, 52.0], [91.933701, 64.0], [95.013901, 201.0], [99.008904, 107.0], [100.016403, 123.0], [100.6605, 58.0], [101.0243, 279.0], [101.466103, 53.0], [102.925201, 60.0], [111.972397, 56.0], [113.024399, 999.0], [129.019302, 340.0], [131.034698, 442.0], [139.081894, 66.0], [157.014099, 199.0], [175.025101, 653.0], [185.865005, 67.0], [186.968994, 60.0], [191.055801, 121.0], [207.050903, 676.0], [207.084595, 66.0], [214.454193, 64.0], [242.409698, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 130.0273 Da; putative annotation: N/A; putative formula: C6H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_1:scan:532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325004", "EXTRACTSCAN": "3465", "SCANS": "3465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r7u-9604000000-ac74a26a166848b7af06"}, "peaks": [[59.012798, 999.0], [71.012901, 281.0], [73.028503, 272.0], [80.288002, 88.0], [81.034798, 78.0], [83.012901, 256.0], [85.028503, 171.0], [87.007797, 544.0], [89.0233, 385.0], [96.783203, 92.0], [101.023399, 685.0], [112.984703, 104.0], [113.023399, 522.0], [119.033997, 180.0], [131.790604, 93.0], [143.034195, 212.0], [149.045395, 96.0], [149.448898, 86.0], [161.044693, 272.0], [179.056, 127.0], [225.007904, 183.0], [270.772797, 87.0], [323.09671, 133.0], [341.110291, 704.0], [383.120209, 799.0], [391.674713, 82.0], [428.11731, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 18.1234 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086620:BIDMC-78-Lipid-Velos-NEG_03Feb17_Lola-WCSH7905:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325005", "EXTRACTSCAN": "3466", "SCANS": "3466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0019000000-e8f737f25bb41dfa2a5e"}, "peaks": [[96.8862, 150.0], [172.030899, 150.0], [209.225906, 214.0], [227.246201, 333.0], [306.011292, 377.0], [317.460999, 212.0], [331.269592, 999.0], [333.323914, 171.0], [337.19101, 379.0], [353.850098, 138.0], [355.161987, 378.0], [373.14679, 542.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 474.1378 Da; putative annotation: N/A; putative formula: C23H27N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:2290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325006", "EXTRACTSCAN": "3467", "SCANS": "3467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9620200000-561358567a9b02b8e724"}, "peaks": [[50.579102, 194.0], [59.012501, 999.0], [70.628502, 497.0], [71.012398, 500.0], [79.920403, 163.0], [89.023201, 377.0], [101.023003, 337.0], [113.0233, 173.0], [116.695297, 166.0], [119.032898, 359.0], [145.568497, 199.0], [170.130295, 188.0], [179.055099, 260.0], [183.478806, 205.0], [223.059998, 411.0], [235.603699, 198.0], [264.163788, 171.0], [403.12561, 479.0], [424.994812, 204.0], [493.533203, 195.0], [622.841919, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:IA000256 18-HEPE (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:05_EPA_ester_V70_NMBHA_F2_phosphite:scan:3504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325007", "EXTRACTSCAN": "3468", "SCANS": "3468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-1096000000-23edfa9ae88d559ce345"}, "peaks": [[57.631001, 43.0], [59.013802, 46.0], [59.634201, 45.0], [64.681099, 46.0], [66.812401, 38.0], [82.035004, 39.0], [96.959999, 55.0], [121.101898, 48.0], [161.133698, 75.0], [192.610199, 48.0], [215.180496, 272.0], [255.211807, 285.0], [259.170502, 438.0], [273.222412, 126.0], [299.202087, 464.0], [317.212708, 999.0], [342.704712, 42.0], [353.199799, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 274.178 Da; putative annotation: N/A; putative formula: C14H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_D10_610:scan:1397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325008", "EXTRACTSCAN": "3469", "SCANS": "3469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9200200000-6404ba9910147c2a3636"}, "peaks": [[51.8787, 142.0], [54.125801, 122.0], [56.9119, 129.0], [59.012798, 999.0], [63.508999, 153.0], [65.4198, 160.0], [66.680801, 158.0], [69.8787, 146.0], [71.0131, 506.0], [78.6362, 174.0], [85.028999, 235.0], [89.0242, 496.0], [96.771698, 141.0], [101.0242, 336.0], [113.023903, 174.0], [115.211899, 170.0], [119.034897, 230.0], [291.183105, 380.0], [338.143311, 175.0], [426.700409, 173.0], [436.916412, 180.0], [453.233612, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 89.7908 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.815000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F8_Hand_swab_post_Cucumber:scan:44", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325009", "EXTRACTSCAN": "3470", "SCANS": "3470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9300000000-8f4ab834b4b5d04007f6"}, "peaks": [[55.018398, 10.0], [57.033901, 18.0], [58.005402, 20.0], [59.013199, 999.0], [71.0131, 537.0], [72.9925, 40.0], [73.029198, 26.0], [75.0084, 118.0], [78.918602, 71.0], [80.916199, 84.0], [81.034302, 17.0], [83.013496, 25.0], [85.0289, 140.0], [87.008301, 25.0], [89.0242, 286.0], [95.013298, 29.0], [97.029503, 24.0], [101.024399, 93.0], [113.024597, 69.0], [119.034897, 23.0], [131.035202, 46.0], [134.988205, 12.0], [143.035095, 13.0], [161.026093, 13.0], [161.046402, 101.0], [178.814896, 550.0], [179.055695, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 314.1524 Da; putative annotation: N/A; putative formula: C12H22N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096896_n:scan:955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325010", "EXTRACTSCAN": "3471", "SCANS": "3471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-8900000000-c5052f929b2e887a6d90"}, "peaks": [[53.901699, 22.0], [59.009602, 44.0], [59.012402, 800.0], [63.168999, 23.0], [67.304199, 26.0], [71.012497, 557.0], [72.991302, 24.0], [73.027901, 60.0], [81.9356, 27.0], [83.012497, 29.0], [85.028198, 69.0], [87.007103, 32.0], [89.0177, 64.0], [89.023003, 999.0], [96.959, 30.0], [97.536201, 29.0], [99.0439, 71.0], [101.023102, 453.0], [108.0205, 172.0], [113.023102, 326.0], [119.033997, 364.0], [119.048798, 339.0], [121.028503, 34.0], [125.023102, 58.0], [131.033798, 34.0], [137.059799, 196.0], [137.424103, 33.0], [143.033997, 92.0], [145.065094, 169.0], [146.960007, 30.0], [154.179794, 29.0], [161.044403, 80.0], [163.075394, 81.0], [165.055206, 36.0], [174.955994, 146.0], [175.097, 90.0], [179.055496, 174.0], [243.054504, 161.0], [289.062805, 43.0], [295.134705, 43.0], [313.143799, 206.0], [343.122009, 41.0], [493.210693, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 270.0887 Da; putative annotation: N/A; putative formula: C8H18N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:2259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325011", "EXTRACTSCAN": "3472", "SCANS": "3472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7925100000-6e60766be55403d8a9c9"}, "peaks": [[52.3713, 34.0], [58.656399, 36.0], [59.013199, 267.0], [61.119801, 34.0], [65.775398, 43.0], [71.013298, 379.0], [73.029297, 48.0], [80.791, 42.0], [89.024101, 453.0], [93.034401, 97.0], [94.023102, 44.0], [101.024399, 304.0], [113.024399, 129.0], [119.0345, 232.0], [121.029602, 108.0], [121.818199, 46.0], [125.024399, 193.0], [129.548401, 43.0], [137.024597, 314.0], [143.034805, 53.0], [161.046005, 89.0], [179.056305, 163.0], [209.0961, 84.0], [221.067993, 55.0], [227.072205, 272.0], [243.477493, 50.0], [273.988586, 49.0], [276.673187, 44.0], [323.097992, 999.0], [443.11911, 366.0], [543.151978, 49.0], [551.175781, 98.0], [611.183777, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 146.0581 Da; putative annotation: 6-DEOXY-L-GALACTOSE; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A5M_Neg_MS2_rep1:scan:419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325012", "EXTRACTSCAN": "3473", "SCANS": "3473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c0a-9640000000-cc9801c52f7d6da78b0f"}, "peaks": [[59.013401, 999.0], [71.013298, 503.0], [72.992599, 41.0], [73.0289, 75.0], [78.958504, 45.0], [79.956802, 26.0], [80.9645, 93.0], [83.013199, 68.0], [85.028801, 171.0], [87.008003, 62.0], [89.023697, 485.0], [99.007896, 51.0], [101.023598, 221.0], [111.008003, 41.0], [112.039803, 35.0], [113.023598, 194.0], [124.039597, 50.0], [129.018997, 33.0], [131.034302, 157.0], [135.044296, 36.0], [135.0811, 30.0], [137.023697, 29.0], [138.055099, 43.0], [140.034805, 55.0], [148.075806, 26.0], [149.044998, 61.0], [163.053299, 35.0], [163.060593, 474.0], [163.075607, 28.0], [164.071106, 43.0], [164.107605, 37.0], [165.055099, 38.0], [178.086502, 49.0], [178.282196, 47.0], [189.054794, 34.0], [190.086594, 45.0], [207.065308, 29.0], [207.101593, 27.0], [207.112503, 69.0], [223.107697, 30.0], [233.091705, 72.0], [233.128098, 39.0], [251.054504, 51.0], [251.068298, 42.0], [251.102493, 134.0], [251.126801, 35.0], [277.118103, 28.0], [295.046387, 83.0], [295.101593, 670.0], [295.1297, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 144.0427 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:4553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325013", "EXTRACTSCAN": "3474", "SCANS": "3474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9300000000-6264639c296b94ce6fad"}, "peaks": [[57.0336, 146.0], [57.034, 208.0], [57.034401, 181.0], [59.013, 171.0], [59.013401, 217.0], [59.013802, 165.0], [71.012299, 308.0], [71.012901, 557.0], [71.013397, 770.0], [71.014, 646.0], [71.014603, 384.0], [71.015099, 140.0], [72.991898, 140.0], [72.9925, 218.0], [72.993103, 217.0], [72.993698, 139.0], [75.0075, 151.0], [75.008202, 236.0], [75.008797, 242.0], [75.009399, 156.0], [85.027603, 299.0], [85.028397, 597.0], [85.029099, 905.0], [85.0299, 867.0], [85.030602, 545.0], [85.031403, 248.0], [87.0075, 239.0], [87.008202, 378.0], [87.009003, 397.0], [87.009804, 262.0], [87.010498, 131.0], [95.012802, 119.0], [95.013702, 165.0], [95.014603, 138.0], [99.007004, 128.0], [99.007896, 218.0], [99.008904, 266.0], [99.009804, 196.0], [101.023697, 130.0], [101.024696, 153.0], [113.021599, 315.0], [113.022697, 647.0], [113.023903, 999.0], [113.025002, 991.0], [113.026199, 636.0], [113.027298, 302.0], [143.031906, 144.0], [143.033493, 241.0], [143.035095, 286.0], [143.036697, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Gly-Phe (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:4238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325014", "EXTRACTSCAN": "3475", "SCANS": "3475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0960000000-92ba053807bdd8018802"}, "peaks": [[66.449402, 11.0], [72.008904, 18.0], [73.0401, 12.0], [92.062401, 13.0], [97.981697, 11.0], [98.024399, 13.0], [112.051598, 22.0], [113.035599, 66.0], [118.066299, 13.0], [130.062103, 749.0], [133.730698, 12.0], [134.060593, 18.0], [137.060699, 11.0], [143.046005, 19.0], [144.045105, 14.0], [146.060898, 45.0], [147.045395, 47.0], [149.707993, 11.0], [153.733704, 12.0], [164.071396, 388.0], [167.046494, 30.0], [168.050293, 17.0], [174.055801, 12.0], [177.103806, 16.0], [180.115402, 12.0], [190.050705, 80.0], [192.085602, 22.0], [233.093201, 14.0], [234.096298, 29.0], [234.125504, 47.0], [236.075195, 22.0], [247.988998, 18.0], [249.986893, 36.0], [252.880997, 11.0], [278.087891, 22.0], [278.11441, 999.0], [308.125488, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 464.1691 Da; putative annotation: N/A; putative formula: C24H32O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_10RF15467_NEG:scan:753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325015", "EXTRACTSCAN": "3476", "SCANS": "3476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-8903020000-3a83da2aede958b445df"}, "peaks": [[58.004398, 59.0], [59.012501, 571.0], [60.660702, 60.0], [68.003601, 279.0], [71.012398, 506.0], [71.758598, 66.0], [72.991798, 78.0], [73.315498, 67.0], [85.028297, 81.0], [87.0075, 102.0], [89.023003, 951.0], [101.023003, 398.0], [107.933296, 63.0], [113.023399, 308.0], [119.033699, 390.0], [127.866798, 53.0], [143.034103, 77.0], [179.055099, 650.0], [181.049606, 999.0], [205.086304, 205.0], [332.280304, 68.0], [369.131805, 111.0], [387.145691, 480.0], [399.145691, 412.0], [417.157593, 141.0], [589.470093, 69.0], [597.219421, 722.0], [597.307129, 119.0], [605.937622, 71.0], [643.262085, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ((2R,3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl .beta.-D-glucopyranoside (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325016", "EXTRACTSCAN": "3477", "SCANS": "3477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3305090000-d9495116bb7d8e30f33b"}, "peaks": [[59.012402, 64.0], [68.420197, 30.0], [68.678596, 33.0], [68.681602, 46.0], [71.012299, 75.0], [84.538399, 28.0], [89.022903, 110.0], [97.910599, 34.0], [101.023003, 135.0], [113.022697, 50.0], [115.424103, 30.0], [119.033501, 72.0], [127.603104, 31.0], [142.359695, 29.0], [149.2668, 35.0], [241.720993, 28.0], [312.17691, 32.0], [341.138702, 50.0], [359.149994, 485.0], [409.290497, 31.0], [521.20282, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 614.2369 Da; putative annotation: N/A; putative formula: C35H39N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325017", "EXTRACTSCAN": "3478", "SCANS": "3478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0551-7901000000-dded1976667f2aa4b715"}, "peaks": [[58.0047, 42.0], [59.0126, 476.0], [65.714302, 42.0], [67.776703, 39.0], [69.760803, 36.0], [71.012497, 443.0], [85.028, 51.0], [87.007301, 59.0], [89.017799, 59.0], [89.023003, 999.0], [101.023102, 347.0], [113.023201, 274.0], [119.033699, 454.0], [131.033493, 51.0], [143.033798, 113.0], [149.044907, 41.0], [161.044495, 137.0], [162.031296, 86.0], [165.054993, 114.0], [174.912994, 39.0], [177.054596, 265.0], [179.055206, 673.0], [195.065506, 293.0], [266.469604, 42.0], [357.1203, 43.0], [359.149506, 319.0], [371.148499, 209.0], [585.23407, 145.0], [638.779785, 47.0], [686.608398, 40.0], [747.28717, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 620.395 Da; putative annotation: N/A; putative formula: C37H48N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325018", "EXTRACTSCAN": "3479", "SCANS": "3479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11ds-7900000300-ad2fe24d4fd55319b7d7"}, "peaks": [[57.447201, 147.0], [59.0126, 802.0], [71.012604, 675.0], [72.991798, 176.0], [73.845901, 118.0], [78.760597, 131.0], [80.134399, 118.0], [89.023003, 999.0], [101.0233, 616.0], [103.038902, 145.0], [113.023102, 261.0], [119.033897, 399.0], [143.034698, 140.0], [147.029099, 194.0], [161.0448, 273.0], [163.060593, 575.0], [179.055206, 824.0], [180.659103, 124.0], [191.023499, 141.0], [247.082504, 241.0], [325.115997, 158.0], [337.841187, 120.0], [496.307312, 125.0], [574.591675, 150.0], [613.604919, 139.0], [753.44397, 463.0], [799.45282, 777.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cynarin (delta mass: 180.0437 Da; putative annotation: N/A; putative formula: C10H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325019", "EXTRACTSCAN": "3480", "SCANS": "3480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbc-0903000000-a617a91a42f88d9c7469"}, "peaks": [[50.737202, 13.0], [54.972698, 12.0], [73.440002, 15.0], [73.994904, 13.0], [93.033501, 27.0], [112.9841, 17.0], [115.003197, 14.0], [135.044098, 216.0], [137.023102, 58.0], [149.059601, 22.0], [155.033707, 41.0], [161.022903, 43.0], [173.044693, 146.0], [179.034302, 999.0], [191.055603, 779.0], [218.607407, 23.0], [243.065704, 24.0], [255.066498, 57.0], [271.097412, 48.0], [283.403198, 16.0], [335.077606, 93.0], [353.088196, 830.0], [426.974609, 30.0], [515.112976, 26.0], [533.133301, 46.0], [695.054382, 49.0], [695.163025, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 418.1638 Da; putative annotation: N/A; putative formula: C23H30O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_3RF16378_NEG:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325020", "EXTRACTSCAN": "3481", "SCANS": "3481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9703030000-62dc4208383a23901670"}, "peaks": [[59.0126, 541.0], [60.943001, 51.0], [67.787498, 158.0], [67.791496, 162.0], [71.012604, 500.0], [75.007103, 126.0], [87.007401, 82.0], [89.017899, 73.0], [89.023201, 999.0], [101.0233, 445.0], [113.023102, 263.0], [119.033798, 478.0], [131.033798, 75.0], [143.033798, 137.0], [161.044693, 118.0], [170.447906, 50.0], [179.055496, 545.0], [205.395294, 56.0], [235.097595, 93.0], [303.077789, 673.0], [341.136993, 63.0], [371.150208, 300.0], [380.200104, 53.0], [475.676788, 50.0], [551.213501, 927.0], [597.129883, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Phe (delta mass: 57.9594 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_148NEG:scan:4628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325021", "EXTRACTSCAN": "3482", "SCANS": "3482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0209000000-96b2fea6a6406445680f"}, "peaks": [[71.0252, 35.0], [91.055496, 38.0], [146.061798, 26.0], [147.046097, 80.0], [163.088806, 47.0], [164.072601, 86.0], [164.928207, 14.0], [172.467102, 11.0], [175.088806, 123.0], [183.136002, 11.0], [250.125198, 22.0], [299.283997, 12.0], [311.142395, 999.0], [366.490204, 11.0], [369.101288, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00702 PI 38:5 (delta mass: 82.1808 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.715000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QExHF03_NM_0002489:scan:2348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325022", "EXTRACTSCAN": "3483", "SCANS": "3483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0052000090-792b736c4def67b75988"}, "peaks": [[152.995697, 25.0], [159.400101, 19.0], [173.007996, 28.0], [187.838196, 16.0], [195.460297, 19.0], [206.385803, 16.0], [212.626297, 17.0], [218.389694, 18.0], [228.1194, 19.0], [233.936905, 21.0], [234.084, 17.0], [236.936905, 19.0], [241.011093, 30.0], [253.216995, 36.0], [255.233002, 90.0], [275.468994, 19.0], [281.248688, 214.0], [283.263702, 41.0], [299.201508, 25.0], [303.233093, 196.0], [304.235901, 32.0], [327.231995, 32.0], [375.289886, 19.0], [387.648804, 22.0], [400.116302, 18.0], [417.239899, 81.0], [502.567902, 23.0], [579.294006, 73.0], [686.67627, 19.0], [714.020874, 45.0], [877.709717, 19.0], [883.53241, 999.0], [956.091187, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 243.0582 Da; putative annotation: N/A; putative formula: C11H9N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:8012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325023", "EXTRACTSCAN": "3484", "SCANS": "3484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2948000000-cbf559894d653c15310d"}, "peaks": [[59.013, 67.0], [61.987598, 209.0], [71.013298, 63.0], [83.049599, 174.0], [89.023903, 85.0], [91.9133, 52.0], [101.024101, 54.0], [109.029198, 60.0], [112.704903, 26.0], [121.029297, 217.0], [123.008698, 52.0], [125.0242, 266.0], [131.034805, 30.0], [135.045197, 27.0], [137.0242, 35.0], [145.257507, 28.0], [145.551804, 28.0], [146.960907, 48.0], [147.044998, 67.0], [149.060394, 36.0], [161.060593, 34.0], [166.998398, 36.0], [169.014099, 736.0], [170.0177, 48.0], [174.955994, 103.0], [175.076401, 66.0], [179.071396, 58.0], [191.035599, 33.0], [203.071701, 46.0], [205.086807, 559.0], [206.090195, 89.0], [217.086105, 30.0], [246.016205, 39.0], [247.024902, 56.0], [249.026306, 25.0], [273.003601, 50.0], [274.012085, 114.0], [275.018188, 53.0], [297.114685, 31.0], [300.998901, 180.0], [305.030304, 82.0], [313.056, 29.0], [325.108612, 167.0], [326.112091, 38.0], [327.123688, 999.0], [328.127289, 258.0], [333.025299, 59.0], [333.90799, 26.0], [361.017303, 35.0], [507.185791, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100497 L-(-)-Phenylalanine|L-Phe|L-2-Amino-3-phenylpropionic acid|(S)-alpha-Amino-benzenepropanoic acid|(S)-a-Aminohydrocinnamic acid (delta mass: 60.0333 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S2_W1:scan:2066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325024", "EXTRACTSCAN": "3485", "SCANS": "3485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0900000000-8e3771ce805242aedea2"}, "peaks": [[72.0093, 79.0], [81.046204, 13.0], [103.055801, 296.0], [111.054802, 82.0], [126.0672, 49.0], [147.045395, 893.0], [151.076904, 54.0], [152.081802, 24.0], [163.088501, 37.0], [164.070801, 999.0], [180.076996, 59.0], [180.113602, 181.0], [224.1017, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 90.0166 Da; putative annotation: N/A; putative formula: H2N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:1779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325025", "EXTRACTSCAN": "3486", "SCANS": "3486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9210000000-ded17f2cb9bf96343475"}, "peaks": [[78.9608, 288.0], [96.969902, 999.0], [138.977203, 176.0], [168.987793, 130.0], [229.014603, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 45.9179 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325026", "EXTRACTSCAN": "3487", "SCANS": "3487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2901000000-08301ebb7524e1def440"}, "peaks": [[59.013802, 195.0], [59.354599, 16.0], [61.997398, 15.0], [66.194, 16.0], [71.014, 153.0], [71.613403, 16.0], [77.514297, 17.0], [78.234001, 16.0], [87.540298, 19.0], [89.024597, 312.0], [101.024597, 164.0], [112.922699, 23.0], [112.985802, 999.0], [113.024696, 111.0], [113.989403, 23.0], [114.989998, 178.0], [115.040199, 24.0], [115.0765, 80.0], [119.035004, 112.0], [127.001602, 54.0], [130.502396, 17.0], [131.0354, 35.0], [134.485901, 23.0], [136.785797, 17.0], [137.542099, 15.0], [143.035294, 46.0], [149.045807, 20.0], [157.3983, 21.0], [161.046097, 62.0], [165.3797, 21.0], [179.056595, 208.0], [180.973694, 44.0], [182.917892, 29.0], [182.976807, 24.0], [183.028, 40.0], [183.064407, 248.0], [221.067093, 60.0], [221.123505, 18.0], [227.376099, 18.0], [244.441498, 18.0], [250.9655, 22.0], [251.052597, 28.0], [254.908203, 19.0], [286.730804, 18.0], [296.135315, 19.0], [337.780609, 19.0], [341.109589, 269.0], [346.80481, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100677 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz (delta mass: 448.1001 Da; putative annotation: N/A; putative formula: C21H20O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:1884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325027", "EXTRACTSCAN": "3488", "SCANS": "3488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-0195600000-c8182b8ecf8468c505e7"}, "peaks": [[71.721802, 10.0], [107.013702, 25.0], [108.021202, 12.0], [108.357903, 10.0], [113.485901, 10.0], [121.0298, 22.0], [133.029602, 21.0], [151.003601, 143.0], [163.003601, 30.0], [178.998901, 47.0], [184.608093, 11.0], [211.041, 17.0], [227.0354, 21.0], [243.029694, 110.0], [244.595901, 11.0], [245.045898, 19.0], [254.021698, 25.0], [255.029999, 266.0], [271.024811, 622.0], [272.033112, 21.0], [283.024811, 20.0], [284.032806, 40.0], [285.040497, 331.0], [300.027405, 750.0], [301.035309, 158.0], [447.093689, 117.0], [463.088501, 999.0], [652.715515, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 578.1409 Da; putative annotation: N/A; putative formula: C27H26N6O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1155.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run285:scan:1310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325028", "EXTRACTSCAN": "3489", "SCANS": "3489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0970550000-8208339f4b0ba0eb880a"}, "peaks": [[109.029404, 86.0], [121.029503, 18.0], [123.045097, 69.0], [125.024399, 469.0], [133.029495, 24.0], [137.024399, 135.0], [139.039993, 18.0], [149.024399, 50.0], [151.0401, 114.0], [159.045197, 19.0], [161.024506, 196.0], [161.060806, 34.0], [162.032303, 19.0], [163.0401, 30.0], [164.011597, 39.0], [165.019394, 41.0], [175.0401, 112.0], [177.019302, 50.0], [179.035004, 47.0], [187.0401, 72.0], [188.048004, 34.0], [201.055695, 20.0], [202.078796, 97.0], [203.071396, 107.0], [205.014206, 31.0], [205.050598, 75.0], [215.035095, 19.0], [217.050705, 24.0], [221.081894, 22.0], [229.050598, 43.0], [243.029907, 44.0], [245.045502, 49.0], [245.081894, 119.0], [255.029999, 99.0], [256.037811, 91.0], [257.04541, 24.0], [269.045502, 22.0], [273.04071, 25.0], [281.045502, 47.0], [283.024902, 28.0], [285.040497, 39.0], [287.056213, 86.0], [289.071808, 288.0], [299.056305, 27.0], [339.087585, 42.0], [407.077301, 332.0], [425.088013, 513.0], [451.103699, 123.0], [559.124573, 22.0], [577.135193, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 342.0943 Da; putative annotation: N/A; putative formula: C20H14N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run314:scan:1295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325029", "EXTRACTSCAN": "3490", "SCANS": "3490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0970450000-cfb16e32f9ea87ecc074"}, "peaks": [[109.029503, 87.0], [121.029503, 21.0], [123.045197, 76.0], [125.024399, 516.0], [133.029495, 23.0], [137.024399, 152.0], [139.040207, 23.0], [149.024399, 45.0], [151.0401, 122.0], [159.045197, 22.0], [161.024506, 243.0], [161.060806, 37.0], [162.032303, 22.0], [163.040207, 25.0], [164.011597, 41.0], [165.019394, 54.0], [175.0401, 95.0], [177.019394, 58.0], [179.035004, 53.0], [187.0401, 70.0], [188.047897, 34.0], [201.056, 19.0], [202.078796, 79.0], [203.071396, 122.0], [205.014206, 36.0], [205.050598, 92.0], [217.050598, 27.0], [221.081894, 27.0], [227.071396, 24.0], [229.050705, 44.0], [243.029907, 32.0], [245.045502, 43.0], [245.081894, 139.0], [255.029999, 89.0], [256.037689, 83.0], [257.045502, 29.0], [269.045502, 26.0], [273.040588, 23.0], [281.045593, 46.0], [283.024902, 23.0], [285.040497, 36.0], [287.056091, 90.0], [289.071686, 300.0], [299.056091, 29.0], [339.087494, 39.0], [407.077087, 303.0], [425.087585, 521.0], [451.10321, 120.0], [559.123718, 23.0], [577.134521, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 180.0636 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_Mt1B1:scan:1379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325030", "EXTRACTSCAN": "3491", "SCANS": "3491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0790000000-c5f9eff958c3d6165b67"}, "peaks": [[72.993401, 13.0], [116.050301, 17.0], [128.050903, 56.0], [130.065399, 59.0], [142.066299, 114.0], [158.060104, 455.0], [186.055603, 191.0], [203.444794, 30.0], [204.066696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 42.0109 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325031", "EXTRACTSCAN": "3492", "SCANS": "3492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9611000000-771fb26a33558791fe89"}, "peaks": [[55.018002, 17.0], [59.009399, 28.0], [59.012699, 625.0], [63.179901, 13.0], [71.012802, 401.0], [73.028503, 46.0], [78.958, 37.0], [83.012703, 32.0], [85.028503, 99.0], [85.576401, 15.0], [87.007599, 87.0], [88.039299, 105.0], [89.016998, 30.0], [89.023399, 999.0], [89.0298, 28.0], [89.042801, 28.0], [91.079399, 14.0], [95.0131, 19.0], [96.968597, 40.0], [97.028603, 18.0], [99.007797, 19.0], [101.023399, 475.0], [111.007301, 19.0], [113.0233, 288.0], [119.033897, 394.0], [119.383797, 14.0], [125.023201, 23.0], [128.033905, 75.0], [129.018402, 123.0], [129.037399, 24.0], [131.033997, 83.0], [143.033798, 78.0], [149.0448, 49.0], [159.029205, 17.0], [161.044693, 131.0], [179.055496, 109.0], [185.870499, 15.0], [191.055695, 33.0], [203.054901, 23.0], [221.066101, 256.0], [222.025497, 15.0], [222.546005, 21.0], [233.065308, 26.0], [251.077896, 40.0], [293.0802, 57.0], [337.082489, 69.0], [382.749298, 18.0], [383.072906, 22.0], [383.121185, 405.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 216.0426 Da; putative annotation: N/A; putative formula: C12H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:7207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325032", "EXTRACTSCAN": "3493", "SCANS": "3493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9331000000-541440f2773bc7f3d57c"}, "peaks": [[59.012798, 810.0], [59.792999, 118.0], [61.9874, 227.0], [71.013, 349.0], [88.039597, 170.0], [89.023499, 999.0], [89.397003, 138.0], [90.510101, 119.0], [101.023399, 377.0], [106.270699, 128.0], [113.023399, 163.0], [119.034302, 278.0], [127.050301, 166.0], [215.0345, 915.0], [221.674103, 264.0], [306.201813, 174.0], [335.174591, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 464.2264 Da; putative annotation: N/A; putative formula: C24H37N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:11308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325033", "EXTRACTSCAN": "3494", "SCANS": "3494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2649000000-357f3e7e71bc53e8ecf2"}, "peaks": [[51.039001, 35.0], [53.3629, 39.0], [60.569099, 40.0], [61.9958, 36.0], [65.234596, 36.0], [75.600304, 49.0], [83.050003, 104.0], [88.213303, 42.0], [91.913803, 93.0], [105.260201, 45.0], [112.985901, 59.0], [121.029404, 225.0], [147.045197, 69.0], [147.7388, 49.0], [165.055603, 102.0], [169.014404, 56.0], [179.070602, 64.0], [188.137405, 50.0], [192.439896, 43.0], [195.066406, 159.0], [198.013702, 50.0], [205.0867, 430.0], [206.0905, 53.0], [218.064194, 51.0], [232.753204, 44.0], [247.685196, 47.0], [248.803604, 50.0], [249.5242, 54.0], [279.411102, 47.0], [323.128998, 217.0], [327.12381, 999.0], [328.126892, 184.0], [354.727997, 48.0], [417.277008, 46.0], [437.953888, 50.0], [502.226501, 47.0], [505.687012, 46.0], [525.125793, 55.0], [653.499512, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 327.0974 Da; putative annotation: N/A; putative formula: C16H17N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325034", "EXTRACTSCAN": "3495", "SCANS": "3495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-a739722f19164f235dc8"}, "peaks": [[79.9571, 82.0], [80.964897, 116.0], [132.045395, 25.0], [212.002502, 999.0], [213.005997, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 315.0778 Da; putative annotation: N/A; putative formula: C13H17NO6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_S:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325035", "EXTRACTSCAN": "3496", "SCANS": "3496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-3970200000-ff77f262f25237e37950"}, "peaks": [[57.033798, 15.0], [59.013, 38.0], [71.013199, 36.0], [72.992302, 33.0], [73.028503, 13.0], [78.958504, 19.0], [79.956802, 74.0], [80.9645, 11.0], [85.0289, 330.0], [85.033897, 16.0], [95.013298, 104.0], [103.003601, 36.0], [113.0243, 999.0], [114.027397, 11.0], [121.065598, 147.0], [124.007599, 17.0], [131.034805, 21.0], [134.097504, 46.0], [149.5802, 11.0], [149.987396, 11.0], [157.013107, 10.0], [171.006699, 19.0], [175.024506, 213.0], [178.087601, 82.0], [188.000198, 17.0], [191.014999, 11.0], [198.059296, 68.0], [201.022705, 797.0], [202.026001, 115.0], [203.017502, 142.0], [204.022598, 19.0], [242.049194, 314.0], [243.053406, 12.0], [260.9664, 11.0], [269.293701, 11.0], [297.449188, 10.0], [314.070709, 140.0], [342.139404, 18.0], [489.134491, 348.0], [490.137085, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 245.0536 Da; putative annotation: N/A; putative formula: C9H11NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325036", "EXTRACTSCAN": "3497", "SCANS": "3497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-8900000000-3627c793764a014198d7"}, "peaks": [[59.0126, 999.0], [59.857201, 79.0], [62.517399, 83.0], [67.446999, 88.0], [71.012497, 466.0], [72.007896, 88.0], [73.028099, 123.0], [73.713203, 89.0], [84.007896, 312.0], [85.028297, 332.0], [86.023499, 168.0], [87.0438, 234.0], [89.023201, 333.0], [90.346199, 85.0], [101.0233, 324.0], [110.060097, 144.0], [113.023003, 185.0], [114.018303, 192.0], [115.038399, 281.0], [119.033699, 195.0], [126.018303, 316.0], [129.0186, 82.0], [139.002396, 123.0], [144.029007, 239.0], [154.049698, 380.0], [158.008499, 90.0], [172.060303, 354.0], [179.054993, 215.0], [182.045395, 250.0], [190.0345, 200.0], [200.055801, 193.0], [203.441193, 80.0], [408.298096, 117.0], [424.105896, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380205-01_C27H35ClN4O6_2(6H)-Isoquinolineacetic acid, 7-(acetyloxy)-alpha-[3-[(aminoiminomethyl)amino]propyl]-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7,8-dihydro-7-methyl-6,8-dioxo- (delta mass: 592.2413 Da; putative annotation: N/A; putative formula: C34H41O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1137.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G8_GG8_01_8244:scan:415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325037", "EXTRACTSCAN": "3498", "SCANS": "3498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-0009420000-1cf7cccbee3360a5eae2"}, "peaks": [[208.017395, 26.0], [222.0345, 12.0], [266.158508, 18.0], [275.062103, 11.0], [278.158997, 12.0], [280.174408, 14.0], [282.146088, 14.0], [304.112305, 11.0], [310.143188, 67.0], [311.121185, 11.0], [320.162415, 18.0], [327.105408, 60.0], [328.110901, 723.0], [329.111694, 52.0], [330.112488, 45.0], [334.179596, 58.0], [344.143799, 16.0], [345.132599, 11.0], [346.118805, 82.0], [346.186188, 13.0], [350.226501, 14.0], [363.202301, 14.0], [370.118103, 152.0], [388.130493, 999.0], [389.137207, 119.0], [390.131012, 60.0], [399.183197, 48.0], [405.227112, 46.0], [417.200989, 13.0], [424.179504, 41.0], [441.205109, 844.0], [442.21051, 143.0], [443.20459, 39.0], [459.217407, 64.0], [460.222504, 27.0], [483.214813, 51.0], [484.212891, 26.0], [485.229187, 11.0], [501.225708, 155.0], [502.225494, 11.0], [502.257111, 12.0], [503.225311, 34.0], [545.218323, 320.0], [546.222717, 54.0], [547.213928, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 88.0156 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-rf:scan:2285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325038", "EXTRACTSCAN": "3499", "SCANS": "3499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-2690000000-98d2e9c27d302d754848"}, "peaks": [[59.0131, 298.0], [61.9874, 149.0], [71.014397, 75.0], [89.018402, 224.0], [96.031898, 75.0], [96.958298, 75.0], [104.996696, 149.0], [106.041901, 75.0], [109.026497, 75.0], [119.037201, 75.0], [120.052902, 373.0], [121.065201, 75.0], [123.043297, 75.0], [133.0233, 75.0], [136.042206, 75.0], [137.022598, 75.0], [143.099792, 75.0], [147.043793, 149.0], [157.083694, 75.0], [159.044998, 149.0], [163.027405, 75.0], [165.056, 75.0], [169.057693, 75.0], [171.070007, 149.0], [173.064697, 75.0], [177.120605, 75.0], [179.048599, 75.0], [192.052994, 75.0], [193.0905, 75.0], [196.058502, 149.0], [197.079193, 75.0], [199.078903, 75.0], [203.002502, 149.0], [209.082596, 75.0], [211.072693, 224.0], [213.059998, 75.0], [223.024704, 149.0], [225.054703, 75.0], [227.098099, 75.0], [237.098495, 75.0], [238.016998, 149.0], [239.063202, 474.0], [241.040405, 75.0], [253.080902, 224.0], [255.106094, 999.0], [271.007812, 75.0], [281.066498, 373.0], [282.997192, 75.0], [299.078705, 149.0], [299.258514, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 79.8075 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.895000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_106NEG:scan:1162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325039", "EXTRACTSCAN": "3500", "SCANS": "3500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-1930000000-4f4bb23c688824bd11ba"}, "peaks": [[51.954102, 29.0], [52.4781, 28.0], [54.677101, 29.0], [57.095299, 28.0], [57.360298, 29.0], [61.9884, 55.0], [76.882401, 28.0], [79.957703, 66.0], [110.560204, 33.0], [121.030296, 146.0], [122.038002, 188.0], [123.046097, 191.0], [131.195099, 31.0], [166.088593, 999.0], [168.897202, 28.0], [189.868195, 55.0], [192.600494, 28.0], [199.903503, 127.0], [216.757294, 30.0], [226.784897, 35.0], [226.807602, 31.0], [245.896805, 59.0], [246.046097, 535.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Girinimbine (delta mass: 87.9802 Da; putative annotation: N/A; putative formula: C3H4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:30_b3t2_double_KO:scan:3086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325040", "EXTRACTSCAN": "3501", "SCANS": "3501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0091000000-e4187fd28260041e1dac"}, "peaks": [[221.084396, 16.0], [233.084305, 115.0], [234.092697, 41.0], [235.100098, 33.0], [246.092194, 13.0], [247.100098, 11.0], [260.109314, 31.0], [261.116302, 22.0], [262.12381, 999.0], [288.106903, 11.0], [306.114014, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin E2 CollisionEnergy:102040 (delta mass: 45.9689 Da; putative annotation: N/A; putative formula: H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230621_PGH2_ox:scan:2125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325041", "EXTRACTSCAN": "3502", "SCANS": "3502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yr-2967000000-6d480a2bcf8dbb8beecc"}, "peaks": [[54.479099, 83.0], [55.148102, 87.0], [57.867199, 81.0], [66.144302, 88.0], [70.204002, 91.0], [78.097504, 83.0], [93.360802, 81.0], [107.050201, 106.0], [109.065697, 99.0], [110.054802, 88.0], [110.059196, 81.0], [113.097, 97.0], [115.0961, 86.0], [119.552498, 76.0], [125.985901, 85.0], [152.548203, 84.0], [161.596405, 79.0], [173.477905, 233.0], [173.7005, 82.0], [175.112396, 209.0], [187.076401, 230.0], [189.128403, 524.0], [213.818802, 98.0], [233.118301, 248.0], [235.134094, 108.0], [245.353302, 84.0], [271.207001, 999.0], [315.196899, 960.0], [333.207886, 605.0], [346.791992, 96.0], [351.218689, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325042", "EXTRACTSCAN": "3503", "SCANS": "3503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0908000000-2fe70d98824ab3028d03"}, "peaks": [[126.091003, 23.0], [130.085999, 75.0], [161.095993, 22.0], [163.111603, 997.0], [180.138, 11.0], [191.106796, 25.0], [213.987305, 11.0], [229.010605, 20.0], [276.196686, 94.0], [320.186615, 999.0], [388.174194, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl glucuronide; LC-tDDA; CE10 (delta mass: 179.0575 Da; putative annotation: N/A; putative formula: C9H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325043", "EXTRACTSCAN": "3504", "SCANS": "3504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-7906000000-09617f24ec3ce053840f"}, "peaks": [[57.033798, 24.0], [59.012901, 169.0], [71.013, 65.0], [73.0289, 11.0], [75.008003, 204.0], [85.0289, 367.0], [87.008102, 59.0], [89.023903, 42.0], [92.050003, 49.0], [95.013298, 134.0], [96.959999, 27.0], [99.0084, 134.0], [103.003098, 48.0], [113.0243, 866.0], [115.003998, 44.0], [117.019096, 93.0], [118.030502, 25.0], [129.018997, 50.0], [131.037903, 14.0], [132.045395, 168.0], [134.061203, 23.0], [157.014801, 24.0], [174.056, 19.0], [175.024597, 156.0], [178.050995, 104.0], [181.123901, 11.0], [212.003204, 13.0], [268.021088, 23.0], [290.069702, 34.0], [308.077606, 999.0], [309.082489, 71.0], [309.136597, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 659.6192 Da; putative annotation: N/A; putative formula: C39H77N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "838.675000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325044", "EXTRACTSCAN": "3505", "SCANS": "3505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9400001000-5dc204edb4caf093ee4b"}, "peaks": [[59.012699, 999.0], [71.012802, 672.0], [72.991997, 24.0], [73.028397, 22.0], [78.958, 23.0], [83.012901, 27.0], [85.028503, 51.0], [87.007797, 30.0], [88.039398, 18.0], [89.023499, 995.0], [95.012901, 27.0], [101.023598, 695.0], [113.023697, 296.0], [119.034401, 255.0], [131.034607, 40.0], [143.0345, 46.0], [149.045105, 18.0], [152.995697, 55.0], [161.045593, 32.0], [179.055801, 33.0], [239.2388, 49.0], [278.245911, 14.0], [280.264191, 139.0], [283.263702, 106.0], [290.246887, 12.0], [308.259003, 36.0], [331.264313, 28.0], [349.34729, 103.0], [377.339203, 16.0], [379.358185, 20.0], [395.35199, 51.0], [419.254608, 21.0], [420.384399, 99.0], [448.377808, 11.0], [658.616089, 267.0], [676.627625, 70.0], [820.647278, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_F9_n:scan:21", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325045", "EXTRACTSCAN": "3506", "SCANS": "3506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-7f2d278b46a9f8a24714"}, "peaks": [[52.742901, 13.0], [55.006401, 16.0], [56.4226, 15.0], [56.786301, 13.0], [59.012299, 14.0], [63.9599, 16.0], [66.113602, 13.0], [66.134499, 18.0], [66.457703, 15.0], [66.632797, 15.0], [70.225502, 13.0], [73.549004, 15.0], [75.007301, 147.0], [75.987297, 16.0], [84.8964, 19.0], [87.0075, 26.0], [87.077103, 16.0], [88.2341, 20.0], [92.927498, 18.0], [97.191803, 16.0], [99.007401, 69.0], [125.652298, 18.0], [126.977997, 21.0], [129.018097, 244.0], [132.977997, 32.0], [135.028702, 33.0], [137.210495, 18.0], [149.307404, 15.0], [157.291107, 17.0], [159.028503, 19.0], [177.039398, 43.0], [186.935303, 18.0], [187.930496, 19.0], [195.050293, 999.0], [215.839401, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_06:scan:3089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325046", "EXTRACTSCAN": "3507", "SCANS": "3507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-4424e3926840906126bd"}, "peaks": [[59.0126, 330.0], [70.016502, 16.0], [78.499298, 10.0], [87.730904, 12.0], [101.826302, 11.0], [115.156197, 10.0], [116.049698, 118.0], [121.837898, 11.0], [123.010803, 12.0], [142.065506, 76.0], [144.0811, 37.0], [188.046295, 17.0], [188.071106, 999.0], [189.073898, 18.0], [190.050507, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100933 Deoxycholate|Deoxycholic acid|desoxycholate|3alpha,12alpha-Dihydroxy-5beta-cholanic acid|3alpha,12alpha-Dihydroxy-5beta-cholanate (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:15M.N8:scan:6339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325047", "EXTRACTSCAN": "3508", "SCANS": "3508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0009000000-8aa0543140e657002045"}, "peaks": [[311.234894, 26.0], [311.240295, 25.0], [317.285187, 21.0], [325.256989, 22.0], [327.2677, 176.0], [327.280609, 31.0], [329.284607, 138.0], [329.299408, 20.0], [343.264496, 146.0], [343.275787, 37.0], [343.283386, 13.0], [345.280701, 448.0], [347.295288, 346.0], [347.312408, 22.0], [355.263885, 134.0], [355.277405, 17.0], [373.272003, 36.0], [373.275909, 33.0], [389.265411, 23.0], [389.269409, 33.0], [389.273499, 27.0], [389.281494, 13.0], [389.970306, 20.0], [389.976288, 24.0], [389.980408, 20.0], [389.984406, 23.0], [389.988403, 26.0], [389.992493, 19.0], [389.998505, 14.0], [390.002594, 13.0], [390.01059, 12.0], [391.198395, 12.0], [391.202393, 13.0], [391.206512, 13.0], [391.289215, 999.0], [392.066589, 61.0], [392.117096, 13.0], [392.127197, 175.0], [392.206085, 42.0], [392.210114, 31.0], [392.222198, 42.0], [392.226288, 22.0], [392.276794, 21.0], [392.284912, 41.0], [392.290894, 36.0], [392.299011, 34.0], [392.305115, 15.0], [392.311096, 14.0], [392.335388, 22.0], [392.3414, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:3324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325048", "EXTRACTSCAN": "3509", "SCANS": "3509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5903100000-2aa702f7d6c46c5f87e7"}, "peaks": [[59.0131, 249.0], [71.013298, 708.0], [85.029099, 208.0], [87.008598, 80.0], [89.024101, 616.0], [93.034401, 62.0], [99.008797, 201.0], [101.0243, 383.0], [106.994003, 50.0], [113.024399, 453.0], [119.034897, 208.0], [121.029503, 324.0], [123.045097, 999.0], [125.024399, 75.0], [131.034698, 66.0], [143.034897, 205.0], [161.045197, 279.0], [179.055603, 282.0], [185.039505, 52.0], [189.3358, 56.0], [203.054703, 62.0], [221.067093, 61.0], [245.065903, 73.0], [263.076508, 87.0], [323.0979, 832.0], [341.10849, 629.0], [447.150208, 691.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096919_n:scan:1360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325049", "EXTRACTSCAN": "3510", "SCANS": "3510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01wb-3254900000-56cef2c49ef8bc44c5b8"}, "peaks": [[57.0331, 24.0], [59.012402, 146.0], [61.611301, 19.0], [71.012299, 118.0], [73.027901, 88.0], [83.012199, 53.0], [83.048798, 44.0], [85.028198, 109.0], [87.007202, 22.0], [87.0439, 25.0], [97.028099, 36.0], [99.007401, 51.0], [99.0439, 41.0], [101.022903, 170.0], [106.995598, 20.0], [109.064301, 25.0], [113.023003, 72.0], [118.724403, 22.0], [121.064201, 31.0], [125.095901, 47.0], [125.382401, 20.0], [163.026794, 26.0], [169.085693, 36.0], [171.101593, 69.0], [187.037094, 28.0], [187.097305, 35.0], [299.1315, 54.0], [299.165497, 999.0], [303.135986, 51.0], [321.147614, 804.0], [363.160889, 33.0], [461.218903, 933.0], [483.200195, 898.0], [483.270203, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 484.0478 Da; putative annotation: N/A; putative formula: C24H12N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325050", "EXTRACTSCAN": "3511", "SCANS": "3511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wa0-9750300000-9dbc93f64b8a889fe23f"}, "peaks": [[59.012501, 609.0], [71.012497, 903.0], [78.940903, 47.0], [85.028198, 86.0], [87.007301, 53.0], [88.986702, 290.0], [89.023102, 843.0], [94.923798, 70.0], [96.958801, 259.0], [101.023102, 323.0], [108.936302, 57.0], [113.023201, 439.0], [118.964996, 59.0], [119.033699, 175.0], [119.946297, 68.0], [136.938904, 220.0], [137.939194, 53.0], [140.866806, 42.0], [142.312103, 41.0], [145.060806, 48.0], [147.546295, 40.0], [148.724594, 42.0], [156.909805, 48.0], [158.933701, 187.0], [159.992798, 62.0], [161.0448, 45.0], [175.986801, 119.0], [179.055405, 174.0], [183.074203, 45.0], [198.9207, 179.0], [200.931, 380.0], [200.947296, 610.0], [201.932693, 51.0], [202.002899, 142.0], [212.944397, 679.0], [214.002899, 44.0], [254.954498, 48.0], [266.155396, 45.0], [297.855286, 51.0], [305.271301, 42.0], [341.109589, 241.0], [350.631012, 50.0], [420.100403, 61.0], [483.040588, 999.0], [484.037506, 171.0], [484.098785, 49.0], [780.429077, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 87.0314 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325051", "EXTRACTSCAN": "3512", "SCANS": "3512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9400000000-97250161d527ae8d477e"}, "peaks": [[50.987301, 41.0], [58.004501, 41.0], [59.012501, 776.0], [66.978996, 44.0], [71.012398, 509.0], [77.052597, 54.0], [85.027802, 79.0], [86.023399, 490.0], [89.023003, 999.0], [91.797203, 52.0], [91.801903, 77.0], [95.012604, 51.0], [101.023102, 459.0], [104.033897, 220.0], [104.579903, 53.0], [113.023102, 295.0], [119.033699, 351.0], [119.929901, 45.0], [121.7062, 51.0], [147.230804, 40.0], [174.422302, 45.0], [181.840607, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 258.1031 Da; putative annotation: N/A; putative formula: C13H23O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D128_NEG:scan:835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325052", "EXTRACTSCAN": "3513", "SCANS": "3513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2901000000-c7161f23086d82cf930e"}, "peaks": [[71.013298, 50.0], [72.9925, 31.0], [85.0289, 292.0], [87.008102, 10.0], [89.023804, 13.0], [95.013298, 123.0], [99.008202, 11.0], [101.023903, 13.0], [103.002899, 16.0], [113.023697, 999.0], [115.002899, 29.0], [129.018494, 12.0], [131.034195, 32.0], [133.013504, 46.0], [157.013397, 14.0], [175.023895, 432.0], [177.127502, 149.0], [193.034103, 32.0], [221.117203, 35.0], [397.148499, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 856.3732 Da; putative annotation: N/A; putative formula: C55H56N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1183.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:10719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325053", "EXTRACTSCAN": "3514", "SCANS": "3514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1459000000-a5ea66d8de4b0a2cbb8a"}, "peaks": [[83.049797, 132.0], [101.060699, 50.0], [109.029503, 48.0], [115.076401, 83.0], [121.029503, 181.0], [122.032898, 11.0], [147.045105, 77.0], [179.071304, 76.0], [205.086899, 617.0], [206.090195, 63.0], [217.0867, 11.0], [327.123688, 999.0], [328.127106, 159.0], [591.24408, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 125.999 Da; putative annotation: N/A; putative formula: C4H3N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S5-0803-NEG:scan:3172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325054", "EXTRACTSCAN": "3515", "SCANS": "3515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009100000-0f9a4fd139bf021d26bc"}, "peaks": [[78.958504, 60.0], [124.990097, 17.0], [124.999603, 17.0], [211.003601, 88.0], [362.032196, 86.0], [362.05191, 999.0], [415.972809, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 172.9727 Da; putative annotation: N/A; putative formula: C4H3N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD6-0803-NEG:scan:3590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325055", "EXTRACTSCAN": "3516", "SCANS": "3516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0449000000-fa580055f6d5767c09f2"}, "peaks": [[74.024696, 27.0], [100.039398, 14.0], [112.042, 11.0], [127.056198, 16.0], [128.038498, 108.0], [143.051407, 130.0], [146.056, 21.0], [153.070007, 17.0], [154.005905, 22.0], [160.010895, 32.0], [167.089096, 18.0], [177.036804, 35.0], [179.051605, 88.0], [197.0672, 35.0], [210.092102, 28.0], [210.098999, 39.0], [228.100403, 21.0], [242.090805, 11.0], [254.082199, 130.0], [272.096313, 186.0], [288.068787, 89.0], [305.101196, 12.0], [306.084686, 999.0], [339.086609, 26.0], [440.954315, 22.0], [442.929504, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosaminic acid (delta mass: 217.0565 Da; putative annotation: N/A; putative formula: C5H11N7O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_H:scan:2367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325056", "EXTRACTSCAN": "3517", "SCANS": "3517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5900000000-324fc1b72fc58cf932d1"}, "peaks": [[59.012402, 77.0], [68.012604, 16.0], [71.012398, 11.0], [74.0233, 427.0], [86.0233, 103.0], [89.022797, 15.0], [98.023399, 91.0], [101.023102, 18.0], [116.927101, 25.0], [128.034103, 67.0], [158.044998, 66.0], [176.055695, 18.0], [194.066498, 999.0], [195.070007, 18.0], [216.048599, 75.0], [260.038696, 13.0], [315.081909, 19.0], [411.123505, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 79.9927 Da; putative annotation: N/A; putative formula: C3HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325057", "EXTRACTSCAN": "3518", "SCANS": "3518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9101000000-a17f334954c6d5f96ff0"}, "peaks": [[59.012199, 49.0], [63.960999, 173.0], [71.012199, 60.0], [78.917503, 79.0], [78.984497, 999.0], [89.022903, 141.0], [101.022797, 44.0], [113.022797, 47.0], [119.033302, 58.0], [143.033798, 12.0], [149.043594, 12.0], [161.044296, 21.0], [179.054993, 137.0], [341.10791, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Glu (delta mass: 342.1166 Da; putative annotation: N/A; putative formula: C15H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:2885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325058", "EXTRACTSCAN": "3519", "SCANS": "3519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090010000-272bd124c6e334d26cb1"}, "peaks": [[116.072502, 36.0], [128.035202, 51.0], [157.135406, 18.0], [183.113602, 16.0], [185.094193, 12.0], [201.124603, 72.0], [227.068802, 10.0], [227.104202, 111.0], [243.064804, 19.0], [244.065506, 15.0], [244.168594, 11.0], [245.074997, 18.0], [245.115204, 999.0], [421.174286, 24.0], [525.231628, 24.0], [569.258484, 35.0], [587.266479, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (delta mass: 15.0212 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.979000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:12679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325059", "EXTRACTSCAN": "3520", "SCANS": "3520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0292-0970000000-9f125a187940d372afe8"}, "peaks": [[79.957603, 76.0], [80.9655, 12.0], [93.997101, 18.0], [121.053596, 18.0], [134.025406, 12.0], [135.028595, 28.0], [155.986404, 29.0], [156.989594, 53.0], [162.020004, 20.0], [163.023605, 131.0], [167.981506, 12.0], [171.010605, 39.0], [171.139603, 24.0], [172.013199, 178.0], [175.036896, 11.0], [177.994293, 20.0], [183.005295, 13.0], [184.968307, 32.0], [199.000397, 42.0], [199.955505, 999.0], [200.008408, 22.0], [200.084595, 28.0], [214.569901, 14.0], [214.979202, 397.0], [215.002304, 44.0], [215.014603, 17.0], [215.031799, 311.0], [215.049896, 70.0], [215.074707, 122.0], [215.108398, 89.0], [215.129593, 42.0], [215.144699, 56.0], [215.165802, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 386.1001 Da; putative annotation: N/A; putative formula: C20H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_RA8_01_3154:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325060", "EXTRACTSCAN": "3521", "SCANS": "3521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gxt-0918000000-ccd55fc9b29804cc38f0"}, "peaks": [[107.051399, 133.0], [117.698502, 12.0], [119.052101, 100.0], [132.888702, 42.0], [150.028305, 28.0], [151.039093, 31.0], [151.075806, 57.0], [153.052002, 34.0], [163.041, 586.0], [165.912598, 12.0], [181.0504, 173.0], [181.170303, 27.0], [195.065903, 999.0], [201.074707, 29.0], [215.039902, 31.0], [215.104507, 41.0], [227.111694, 56.0], [228.078293, 27.0], [236.942093, 23.0], [242.090698, 52.0], [243.105499, 35.0], [253.089203, 16.0], [270.083588, 27.0], [285.115814, 42.0], [287.0896, 16.0], [302.265289, 28.0], [302.384186, 32.0], [303.123108, 925.0], [304.129211, 67.0], [378.049988, 13.0], [379.140808, 916.0], [380.148895, 86.0], [385.087585, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 584.1762 Da; putative annotation: N/A; putative formula: C38H33PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3309:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325061", "EXTRACTSCAN": "3522", "SCANS": "3522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0139200000-8bf0cd6c3195c69cf77c"}, "peaks": [[83.049896, 56.0], [109.029404, 42.0], [121.0289, 140.0], [205.089005, 422.0], [206.089294, 36.0], [227.072693, 19.0], [229.0289, 45.0], [271.052887, 27.0], [301.034912, 49.0], [314.053009, 38.0], [325.119293, 100.0], [326.732788, 23.0], [327.124115, 999.0], [328.135406, 41.0], [330.2901, 39.0], [331.650391, 36.0], [477.174805, 298.0], [478.183594, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piceatannol (delta mass: 488.1465 Da; putative annotation: N/A; putative formula: C20H28N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C9_RC9_01_2986:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325062", "EXTRACTSCAN": "3523", "SCANS": "3523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-b6068c6f1328e0544507"}, "peaks": [[155.084106, 11.0], [157.067795, 18.0], [159.045502, 28.0], [173.062607, 17.0], [175.076004, 98.0], [183.041702, 11.0], [199.078506, 69.0], [201.057205, 34.0], [225.059494, 40.0], [243.067596, 999.0], [244.072906, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maesopsin (delta mass: 288.0619 Da; putative annotation: N/A; putative formula: C19H14O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E7_RE7_01_3177:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325063", "EXTRACTSCAN": "3524", "SCANS": "3524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-b61bacb1d8c62451f8da"}, "peaks": [[125.0242, 202.0], [152.010696, 41.0], [153.021103, 11.0], [173.055603, 16.0], [177.054794, 31.0], [178.994705, 18.0], [180.002808, 22.0], [201.057907, 17.0], [203.035294, 11.0], [243.0681, 41.0], [259.060791, 444.0], [269.052185, 28.0], [287.056, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 122.0367 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_I:scan:706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325064", "EXTRACTSCAN": "3525", "SCANS": "3525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-5950000000-a71b01b9eee1ed2ff1f3"}, "peaks": [[57.0336, 51.0], [59.013199, 159.0], [71.013298, 88.0], [72.992302, 23.0], [75.007896, 65.0], [79.956497, 40.0], [80.9646, 21.0], [81.952599, 23.0], [83.013, 10.0], [85.029099, 489.0], [87.008102, 43.0], [89.024002, 36.0], [95.013496, 181.0], [96.959396, 58.0], [99.008598, 148.0], [103.003098, 23.0], [107.049698, 41.0], [108.976501, 21.0], [112.040398, 10.0], [113.024399, 688.0], [114.027603, 20.0], [115.003601, 36.0], [117.0187, 46.0], [121.029503, 999.0], [122.032898, 32.0], [124.006897, 23.0], [126.003098, 78.0], [126.055496, 23.0], [129.018707, 20.0], [130.087708, 18.0], [141.001404, 36.0], [149.060593, 22.0], [156.012299, 41.0], [167.045105, 14.0], [175.024902, 105.0], [192.991501, 12.0], [193.553802, 10.0], [214.054794, 110.0], [215.056503, 37.0], [216.049805, 15.0], [218.083298, 15.0], [255.135696, 17.0], [258.044312, 165.0], [259.046204, 47.0], [260.04129, 22.0], [261.042786, 11.0], [296.098999, 733.0], [297.006287, 12.0], [297.101898, 228.0], [297.139709, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 137.0476 Da; putative annotation: N/A; putative formula: C7H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_A:scan:454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325065", "EXTRACTSCAN": "3526", "SCANS": "3526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-56e6902ce63680212a6c"}, "peaks": [[57.0336, 35.0], [59.012901, 138.0], [71.0131, 60.0], [72.9925, 14.0], [75.008102, 69.0], [85.0289, 459.0], [87.008301, 45.0], [89.024101, 16.0], [92.050102, 276.0], [93.034302, 41.0], [95.013496, 163.0], [99.0084, 103.0], [103.003601, 51.0], [113.0243, 682.0], [115.003502, 14.0], [117.019302, 37.0], [129.019394, 49.0], [136.040207, 999.0], [137.024307, 174.0], [137.044098, 31.0], [146.961105, 122.0], [154.061798, 71.0], [174.955994, 301.0], [175.025101, 86.0], [175.097595, 38.0], [175.9599, 36.0], [176.899994, 13.0], [193.084793, 12.0], [254.8564, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 57.9587 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_A9_518:scan:182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325066", "EXTRACTSCAN": "3527", "SCANS": "3527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-3900000000-cbbb1e8be5d8ead922ab"}, "peaks": [[50.188999, 43.0], [55.694199, 39.0], [56.494202, 45.0], [57.346901, 44.0], [60.705101, 47.0], [61.151501, 49.0], [70.029297, 94.0], [71.024696, 64.0], [71.735901, 48.0], [72.008301, 62.0], [79.545799, 64.0], [95.024902, 59.0], [113.035698, 473.0], [114.0196, 264.0], [131.046295, 999.0], [177.266098, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 211.0612 Da; putative annotation: N/A; putative formula: C6H14NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SerumSRM909c:scan:6126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325067", "EXTRACTSCAN": "3528", "SCANS": "3528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390500000-80cf148e9321bc3ed3d5"}, "peaks": [[107.049896, 21.0], [121.029404, 71.0], [127.1129, 97.0], [134.037292, 254.0], [147.008698, 14.0], [205.159698, 24.0], [233.1548, 65.0], [277.144501, 999.0], [428.184387, 629.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 372.2307 Da; putative annotation: N/A; putative formula: C16H32N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_CordSerum:scan:6080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325068", "EXTRACTSCAN": "3529", "SCANS": "3529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-6d55cc98096126e59680"}, "peaks": [[107.050003, 21.0], [121.029297, 80.0], [127.112701, 87.0], [134.037201, 226.0], [147.008606, 15.0], [205.158997, 22.0], [233.154495, 71.0], [277.144287, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 354.0792 Da; putative annotation: N/A; putative formula: C25H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325069", "EXTRACTSCAN": "3530", "SCANS": "3530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-4900000000-bdfdd05b22217a5d5ac4"}, "peaks": [[59.013599, 203.0], [71.013802, 213.0], [85.029198, 31.0], [87.008598, 45.0], [89.0243, 728.0], [89.028603, 13.0], [92.063904, 17.0], [101.0242, 167.0], [113.0243, 231.0], [119.0271, 18.0], [119.034798, 189.0], [125.024101, 20.0], [129.019302, 201.0], [131.035095, 55.0], [143.034897, 209.0], [149.045502, 63.0], [161.045502, 161.0], [163.061401, 15.0], [177.040695, 11.0], [179.042801, 11.0], [179.055893, 999.0], [179.078705, 14.0], [191.019302, 64.0], [315.124695, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 432.0494 Da; putative annotation: N/A; putative formula: C17H16N6O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325070", "EXTRACTSCAN": "3531", "SCANS": "3531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0900700000-7de03b6c71b603a4b428"}, "peaks": [[59.0135, 23.0], [71.013397, 19.0], [72.992798, 43.0], [89.0243, 35.0], [101.0243, 20.0], [103.003502, 44.0], [113.0243, 58.0], [131.034897, 46.0], [133.014099, 11.0], [153.016495, 14.0], [154.995804, 10.0], [157.014206, 13.0], [163.024902, 13.0], [175.024597, 27.0], [193.035202, 899.0], [215.017303, 63.0], [289.018402, 14.0], [349.039093, 47.0], [391.049896, 26.0], [409.059906, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 98.0728 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325071", "EXTRACTSCAN": "3532", "SCANS": "3532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-4904000000-b86ed767086f02c1a489"}, "peaks": [[57.8092, 10.0], [59.0112, 17.0], [59.012798, 283.0], [71.012802, 285.0], [73.028397, 23.0], [83.012802, 175.0], [84.681297, 11.0], [85.028397, 48.0], [87.007698, 106.0], [89.023399, 460.0], [95.012703, 27.0], [96.061501, 11.0], [101.019897, 14.0], [101.023399, 200.0], [113.023399, 406.0], [115.075401, 988.0], [119.033997, 197.0], [125.023102, 33.0], [129.090805, 30.0], [131.034103, 66.0], [139.075607, 11.0], [141.018402, 11.0], [143.033997, 130.0], [145.436996, 10.0], [149.044403, 43.0], [157.0858, 21.0], [161.044495, 142.0], [179.055298, 325.0], [191.055298, 22.0], [210.170105, 10.0], [323.097595, 170.0], [341.108093, 999.0], [393.175415, 25.0], [430.740112, 13.0], [439.181702, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 278.1516 Da; putative annotation: N/A; putative formula: C16H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:4850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325072", "EXTRACTSCAN": "3533", "SCANS": "3533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9761300000-14e51ec5876ad32a071d"}, "peaks": [[52.742699, 51.0], [59.012798, 699.0], [60.356201, 55.0], [61.604099, 45.0], [67.525703, 49.0], [69.726196, 52.0], [71.012802, 406.0], [85.028297, 66.0], [87.7202, 51.0], [89.023399, 872.0], [100.598099, 51.0], [101.023499, 396.0], [113.023399, 227.0], [113.058403, 67.0], [119.033897, 441.0], [132.0811, 61.0], [143.034103, 144.0], [161.044601, 88.0], [179.055099, 356.0], [217.363098, 178.0], [219.065598, 182.0], [222.189102, 61.0], [227.070206, 180.0], [262.120605, 999.0], [303.513397, 92.0], [307.491699, 56.0], [307.967102, 53.0], [335.138611, 59.0], [341.744293, 57.0], [442.183594, 508.0], [457.207489, 436.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dexpanthenol (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G12_125:scan:483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325073", "EXTRACTSCAN": "3534", "SCANS": "3534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2190000000-6222e327059b8bba65f9"}, "peaks": [[71.049698, 124.0], [72.044998, 51.0], [74.0606, 43.0], [99.044998, 25.0], [102.055901, 144.0], [126.092201, 12.0], [129.055695, 14.0], [204.1241, 999.0], [205.127106, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 175.0632 Da; putative annotation: N/A; putative formula: C10H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325074", "EXTRACTSCAN": "3535", "SCANS": "3535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-8f9f67bfaefd628d9131"}, "peaks": [[71.012299, 13.0], [80.049004, 12.0], [81.033096, 67.0], [82.028297, 396.0], [82.952599, 80.0], [83.048698, 13.0], [84.007599, 13.0], [84.0439, 37.0], [84.949699, 43.0], [85.027901, 55.0], [92.049004, 51.0], [94.028297, 116.0], [95.012497, 18.0], [96.0439, 11.0], [98.0597, 18.0], [101.023003, 10.0], [107.036201, 47.0], [108.043999, 974.0], [109.027901, 25.0], [110.0233, 44.0], [110.0597, 37.0], [111.043602, 15.0], [112.038902, 258.0], [114.054497, 10.0], [116.049202, 13.0], [124.039001, 75.0], [126.054703, 53.0], [128.033997, 16.0], [130.064697, 41.0], [130.0858, 11.0], [134.023407, 12.0], [136.039001, 999.0], [146.059799, 20.0], [174.022797, 12.0], [174.054901, 281.0], [198.039795, 91.0], [243.189896, 11.0], [255.113098, 15.0], [329.191406, 12.0], [373.186401, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 171.4389 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S034:scan:16201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325075", "EXTRACTSCAN": "3536", "SCANS": "3536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0913000000-a6c9df38950c543a3dcf"}, "peaks": [[103.044098, 118.0], [113.025002, 141.0], [116.051804, 80.0], [117.018097, 68.0], [118.066498, 184.0], [131.037506, 787.0], [132.042404, 154.0], [145.0569, 200.0], [146.061493, 999.0], [147.064102, 80.0], [162.022507, 43.0], [164.019608, 37.0], [175.0233, 83.0], [211.174698, 50.0], [231.060104, 39.0], [232.100006, 74.0], [235.058105, 53.0], [235.094894, 65.0], [243.028397, 36.0], [257.149506, 137.0], [260.09729, 55.0], [278.146088, 38.0], [304.084106, 60.0], [311.023102, 201.0], [312.041199, 75.0], [312.122986, 41.0], [313.029999, 81.0], [313.049408, 40.0], [313.116211, 81.0], [313.175415, 41.0], [314.09259, 61.0], [314.112213, 106.0], [315.075897, 41.0], [315.112488, 41.0], [315.180115, 187.0], [316.11499, 41.0], [317.045898, 82.0], [317.194794, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 260.035 Da; putative annotation: N/A; putative formula: C12H9N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:2465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325076", "EXTRACTSCAN": "3537", "SCANS": "3537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053s-1900200000-d20fd73e2b6e3f1769a9"}, "peaks": [[79.957001, 201.0], [80.964897, 16.0], [94.017303, 11.0], [95.013496, 14.0], [96.959801, 27.0], [99.045601, 11.0], [101.024399, 12.0], [108.021896, 17.0], [109.029404, 106.0], [110.0326, 39.0], [111.034302, 12.0], [121.029503, 12.0], [123.008797, 131.0], [123.045097, 29.0], [138.032303, 149.0], [149.060394, 10.0], [153.055893, 56.0], [160.645004, 13.0], [163.040894, 17.0], [163.076096, 29.0], [164.048004, 38.0], [166.998505, 228.0], [179.071198, 42.0], [182.022095, 999.0], [197.045502, 503.0], [236.558197, 13.0], [243.033203, 31.0], [259.027496, 36.0], [273.9375, 12.0], [281.118988, 12.0], [281.356903, 13.0], [377.123291, 49.0], [419.149414, 16.0], [457.080688, 644.0], [457.368103, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 131.0431 Da; putative annotation: N/A; putative formula: C2H5N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:4004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325077", "EXTRACTSCAN": "3538", "SCANS": "3538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0930000000-884a87fdeb915ce52ec7"}, "peaks": [[59.012402, 14.0], [79.955803, 21.0], [83.048401, 11.0], [92.048897, 33.0], [93.0522, 26.0], [116.0336, 27.0], [120.004799, 30.0], [124.005699, 18.0], [128.033905, 19.0], [129.036804, 11.0], [134.045502, 64.0], [135.029495, 999.0], [136.038803, 119.0], [136.058105, 44.0], [137.042206, 151.0], [138.015503, 252.0], [156.026001, 69.0], [164.069901, 67.0], [177.101898, 24.0], [178.105194, 87.0], [200.015396, 26.0], [204.084198, 18.0], [205.916794, 12.0], [221.091797, 17.0], [222.094803, 181.0], [248.025803, 15.0], [248.074203, 45.0], [266.033813, 51.0], [266.064209, 42.0], [266.087494, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Terphenyllin (delta mass: 138.0318 Da; putative annotation: N/A; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_75RM_BESC-866-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run803:scan:2473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325078", "EXTRACTSCAN": "3539", "SCANS": "3539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0229000000-6913be42b6fb4082c73a"}, "peaks": [[93.034599, 37.0], [137.024506, 423.0], [202.078796, 155.0], [202.095993, 32.0], [202.100601, 22.0], [279.066498, 31.0], [290.058411, 11.0], [291.066711, 41.0], [292.07431, 22.0], [294.090088, 32.0], [305.082001, 13.0], [306.089996, 95.0], [307.061401, 225.0], [307.096893, 12.0], [322.0849, 185.0], [337.108307, 999.0], [337.128296, 10.0], [475.051697, 12.0], [475.140015, 13.0], [475.304199, 10.0], [475.342804, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 340.1906 Da; putative annotation: N/A; putative formula: C18H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:QC_mix_NEG_2:scan:1767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325079", "EXTRACTSCAN": "3540", "SCANS": "3540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-9721030000-ad8910614fa1af1a7d86"}, "peaks": [[59.013901, 589.0], [71.014099, 659.0], [73.002701, 137.0], [73.030098, 175.0], [89.024803, 999.0], [99.009201, 187.0], [101.024902, 604.0], [109.651299, 131.0], [113.024498, 197.0], [123.082603, 129.0], [149.046295, 227.0], [157.182999, 119.0], [161.0457, 211.0], [163.114105, 326.0], [187.265106, 126.0], [191.875793, 133.0], [207.140198, 166.0], [208.940201, 131.0], [233.065903, 137.0], [243.654205, 156.0], [287.102112, 197.0], [387.202698, 344.0], [489.512909, 133.0], [519.248291, 978.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 131.0371 Da; putative annotation: N/A; putative formula: C8H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:2204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325080", "EXTRACTSCAN": "3541", "SCANS": "3541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8901000000-ff58a768fe47452b0e23"}, "peaks": [[53.566399, 14.0], [55.0177, 36.0], [57.033199, 65.0], [58.9454, 16.0], [59.012501, 844.0], [68.996696, 17.0], [71.012497, 564.0], [72.991699, 850.0], [73.028099, 364.0], [75.007301, 230.0], [82.804298, 17.0], [83.012497, 52.0], [85.028099, 624.0], [87.007301, 322.0], [89.023003, 384.0], [91.728302, 19.0], [91.803299, 18.0], [92.049202, 72.0], [95.012398, 123.0], [99.0075, 98.0], [101.023003, 373.0], [103.002296, 385.0], [104.036797, 18.0], [113.016602, 21.0], [113.023102, 999.0], [113.031097, 43.0], [115.002296, 66.0], [117.017998, 78.0], [118.028297, 21.0], [120.0439, 91.0], [129.018097, 47.0], [131.033905, 195.0], [132.044296, 230.0], [133.013, 120.0], [144.044403, 50.0], [146.023697, 178.0], [147.031494, 283.0], [148.039398, 388.0], [157.013306, 75.0], [159.029297, 47.0], [160.039505, 464.0], [163.023895, 39.0], [172.039703, 47.0], [174.055603, 82.0], [175.024002, 77.0], [179.021393, 25.0], [193.034607, 644.0], [202.050201, 33.0], [324.072113, 584.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 298.1477 Da; putative annotation: N/A; putative formula: C21H18N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:10731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325081", "EXTRACTSCAN": "3542", "SCANS": "3542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3937000000-5e33713108faebf5b879"}, "peaks": [[57.723499, 25.0], [59.013199, 39.0], [60.763599, 24.0], [60.908401, 23.0], [71.013397, 32.0], [83.049797, 179.0], [89.0242, 46.0], [89.8909, 28.0], [90.320099, 27.0], [91.9133, 61.0], [95.945702, 25.0], [101.0243, 70.0], [101.060898, 58.0], [112.985901, 120.0], [113.024902, 31.0], [115.076599, 90.0], [115.814003, 30.0], [119.164597, 24.0], [121.029503, 173.0], [125.024597, 41.0], [125.185898, 25.0], [127.841499, 26.0], [147.045395, 77.0], [151.003998, 44.0], [165.128693, 76.0], [169.014603, 58.0], [179.071793, 51.0], [183.139099, 289.0], [187.040497, 38.0], [190.962006, 29.0], [205.086899, 485.0], [227.129196, 108.0], [300.999786, 92.0], [301.052612, 32.0], [327.12381, 999.0], [508.971893, 37.0], [537.098389, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 43.9719 Da; putative annotation: N/A; putative formula: CS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "132.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G12_125:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325082", "EXTRACTSCAN": "3543", "SCANS": "3543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kcu-9500000000-5fad4b3bc2eb1c88065b"}, "peaks": [[53.591702, 18.0], [55.018101, 21.0], [58.005199, 28.0], [58.380901, 24.0], [59.010201, 36.0], [59.0131, 996.0], [60.422001, 21.0], [60.974201, 77.0], [68.412697, 22.0], [71.013298, 295.0], [72.9925, 58.0], [73.028801, 33.0], [75.008202, 605.0], [76.649002, 23.0], [89.024101, 446.0], [91.039803, 999.0], [101.0019, 102.0], [101.0243, 771.0], [107.489502, 25.0], [111.389198, 25.0], [131.034698, 67.0], [132.867905, 155.0], [132.987503, 27.0], [132.996399, 806.0], [133.006607, 36.0], [133.051193, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate (delta mass: 534.2478 Da; putative annotation: N/A; putative formula: C29H34N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "949.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_GC12_01_8222:scan:444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325083", "EXTRACTSCAN": "3544", "SCANS": "3544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0930100000-99644f2d0cf4fa1afa4f"}, "peaks": [[93.040901, 26.0], [108.022598, 24.0], [110.506897, 19.0], [122.036797, 31.0], [123.046501, 228.0], [123.079498, 27.0], [133.080795, 21.0], [135.039093, 19.0], [135.091904, 22.0], [137.022293, 87.0], [137.098495, 23.0], [138.031006, 100.0], [139.035507, 23.0], [146.940399, 20.0], [149.059998, 42.0], [149.087204, 27.0], [149.102402, 42.0], [151.040405, 342.0], [152.048904, 66.0], [153.054504, 137.0], [157.062698, 25.0], [171.076996, 26.0], [174.072693, 53.0], [174.101807, 21.0], [175.075607, 252.0], [179.032303, 52.0], [181.012894, 40.0], [182.022202, 417.0], [189.092407, 73.0], [192.040298, 21.0], [195.031296, 51.0], [196.037399, 408.0], [197.044495, 927.0], [203.066299, 21.0], [207.098801, 28.0], [210.021301, 20.0], [216.711304, 34.0], [217.055496, 31.0], [217.087006, 999.0], [218.089096, 55.0], [229.006393, 24.0], [245.088593, 24.0], [285.071899, 37.0], [303.009613, 33.0], [346.860107, 25.0], [415.140289, 451.0], [416.136505, 46.0], [416.1698, 26.0], [439.220398, 19.0], [452.155701, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asperuloside (delta mass: 460.1161 Da; putative annotation: N/A; putative formula: C19H28N2O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G3_RG3_01_8291:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325084", "EXTRACTSCAN": "3545", "SCANS": "3545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900500000-8d810b9646ee34a736f8"}, "peaks": [[119.049698, 58.0], [147.044296, 999.0], [148.048798, 22.0], [161.056107, 21.0], [189.059906, 16.0], [191.034698, 142.0], [233.046494, 43.0], [251.054901, 56.0], [413.106903, 435.0], [414.111115, 24.0], [459.114685, 256.0], [460.116089, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cianidanol CollisionEnergy:205060 (delta mass: 98.073 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325085", "EXTRACTSCAN": "3546", "SCANS": "3546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-2940000000-a9f9cc726b4a4e9d9412"}, "peaks": [[57.0345, 105.0], [59.013901, 55.0], [69.034599, 75.0], [81.034599, 84.0], [83.014, 129.0], [91.460602, 54.0], [93.034401, 115.0], [95.014, 44.0], [95.050301, 124.0], [97.029701, 197.0], [108.021698, 97.0], [109.029602, 717.0], [121.029701, 106.0], [122.037697, 83.0], [123.045303, 510.0], [123.053596, 48.0], [125.024498, 291.0], [135.045593, 99.0], [137.024597, 160.0], [139.040298, 89.0], [145.029999, 60.0], [146.038101, 36.0], [147.044998, 49.0], [149.024704, 107.0], [150.032501, 50.0], [151.0401, 206.0], [159.045303, 132.0], [160.053497, 43.0], [161.061203, 104.0], [162.033005, 51.0], [163.040207, 59.0], [164.012207, 36.0], [165.019394, 90.0], [167.0345, 35.0], [173.061203, 44.0], [175.076706, 41.0], [177.056396, 43.0], [179.035507, 105.0], [187.040695, 96.0], [188.048492, 89.0], [191.071899, 53.0], [203.071899, 219.0], [205.050507, 162.0], [221.081604, 52.0], [227.070908, 60.0], [245.082001, 419.0], [289.072113, 999.0], [299.128387, 54.0], [343.118896, 211.0], [387.14621, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 203.047 Da; putative annotation: N/A; putative formula: C5H9N5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B10_Apple_Apple1:scan:37", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325086", "EXTRACTSCAN": "3547", "SCANS": "3547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5629000000-a41f176bd3193d8e72f5"}, "peaks": [[57.033798, 36.0], [59.013, 31.0], [60.012798, 14.0], [69.033302, 10.0], [71.012901, 35.0], [75.008202, 212.0], [84.013702, 10.0], [85.028603, 80.0], [87.008003, 62.0], [89.023903, 12.0], [97.029198, 14.0], [99.008102, 65.0], [100.008904, 51.0], [111.008301, 21.0], [113.0243, 15.0], [114.024498, 48.0], [129.019608, 233.0], [141.020004, 15.0], [142.019302, 49.0], [156.034897, 22.0], [159.028702, 26.0], [174.046707, 16.0], [177.039398, 23.0], [184.031006, 12.0], [195.051804, 209.0], [202.040405, 107.0], [220.050003, 113.0], [278.058807, 14.0], [398.099915, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tyr-Ile (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:1776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325087", "EXTRACTSCAN": "3548", "SCANS": "3548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0490000000-270a5a7312858a2e9482"}, "peaks": [[70.945801, 19.0], [89.969803, 15.0], [107.049301, 33.0], [119.0494, 21.0], [129.104004, 43.0], [130.087296, 189.0], [141.105499, 60.0], [143.117401, 11.0], [163.035599, 41.0], [180.064301, 111.0], [187.104797, 17.0], [232.130707, 48.0], [249.159698, 50.0], [293.149414, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 37.5511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325088", "EXTRACTSCAN": "3549", "SCANS": "3549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0119000000-d8dd075ca713c63bb977"}, "peaks": [[59.012402, 56.0], [66.265099, 41.0], [71.012398, 19.0], [89.022903, 95.0], [101.023003, 26.0], [119.033501, 54.0], [143.034103, 22.0], [161.044907, 31.0], [179.054794, 171.0], [180.058807, 43.0], [199.019196, 22.0], [215.032593, 44.0], [216.035904, 46.0], [217.029602, 184.0], [341.108612, 999.0], [341.12619, 13.0], [342.111694, 434.0], [343.11319, 91.0], [378.089508, 184.0], [379.081207, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 617.5759 Da; putative annotation: N/A; putative formula: C41H71N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.632000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_13_HILICneg:scan:1622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325089", "EXTRACTSCAN": "3550", "SCANS": "3550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9400002000-dbbeff9df128e7695fcb"}, "peaks": [[59.014, 917.0], [59.018398, 149.0], [71.014099, 674.0], [73.346901, 169.0], [88.7425, 173.0], [89.024399, 999.0], [101.024597, 524.0], [113.024803, 348.0], [119.035103, 241.0], [179.056198, 353.0], [255.233994, 170.0], [280.262604, 154.0], [309.316498, 212.0], [475.851715, 155.0], [618.576782, 760.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 398.1041 Da; putative annotation: N/A; putative formula: C21H23N2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325090", "EXTRACTSCAN": "3551", "SCANS": "3551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-7905000000-2dda1bb35812e1d16304"}, "peaks": [[59.012501, 521.0], [71.012299, 409.0], [73.794296, 201.0], [87.5382, 191.0], [89.023102, 795.0], [89.460999, 203.0], [101.022797, 467.0], [112.985001, 226.0], [113.023003, 424.0], [119.0336, 283.0], [123.044098, 220.0], [124.8778, 243.0], [125.0233, 329.0], [131.942398, 199.0], [140.253403, 232.0], [310.860809, 232.0], [323.097992, 262.0], [333.842407, 241.0], [369.098694, 999.0], [485.604187, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 561.5113 Da; putative annotation: N/A; putative formula: C36H67NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.567000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E5_NEG:scan:7660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325091", "EXTRACTSCAN": "3552", "SCANS": "3552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdi-9300020100-dfd59d3d79355e30dd1d"}, "peaks": [[55.186501, 55.0], [59.012501, 999.0], [61.5756, 57.0], [62.568501, 63.0], [64.072304, 70.0], [66.2621, 74.0], [67.761803, 57.0], [69.290001, 134.0], [69.293999, 379.0], [71.012497, 466.0], [72.991798, 78.0], [73.678902, 55.0], [76.967796, 54.0], [88.334396, 64.0], [89.023003, 360.0], [96.777603, 136.0], [101.023003, 330.0], [113.023399, 145.0], [114.0783, 67.0], [117.4674, 60.0], [119.033401, 292.0], [143.033798, 76.0], [151.288696, 63.0], [154.024094, 65.0], [179.054596, 89.0], [300.918213, 70.0], [318.389404, 70.0], [383.157196, 68.0], [560.505615, 472.0], [578.515503, 228.0], [612.852478, 68.0], [678.738098, 75.0], [740.565979, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 457.3931 Da; putative annotation: N/A; putative formula: C30H51NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "636.449000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E12:scan:2082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325092", "EXTRACTSCAN": "3553", "SCANS": "3553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9700000000-f8c02bbaeaf121f47347"}, "peaks": [[58.634102, 234.0], [59.013199, 930.0], [71.013397, 541.0], [76.190804, 225.0], [84.300301, 208.0], [89.0242, 999.0], [101.024498, 371.0], [101.976402, 223.0], [113.024803, 358.0], [119.035004, 506.0], [142.811707, 271.0], [161.044495, 311.0], [174.958496, 230.0], [199.973999, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 305.2368 Da; putative annotation: N/A; putative formula: C5H23N17O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G3:scan:1779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325093", "EXTRACTSCAN": "3554", "SCANS": "3554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9662000000-12387ad707cec0742067"}, "peaks": [[51.793201, 59.0], [59.013199, 263.0], [62.191002, 63.0], [71.013397, 192.0], [87.0084, 110.0], [89.024101, 687.0], [91.920403, 124.0], [101.0243, 196.0], [107.618401, 71.0], [113.0243, 122.0], [118.498802, 74.0], [119.035301, 197.0], [143.0354, 107.0], [154.705093, 97.0], [179.056595, 268.0], [213.753799, 76.0], [235.810303, 82.0], [279.233307, 999.0], [341.109802, 384.0], [367.931488, 87.0], [481.311096, 89.0], [603.834717, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 180.1064 Da; putative annotation: N/A; putative formula: C11H17P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060081:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325094", "EXTRACTSCAN": "3555", "SCANS": "3555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-00b4da1f804941c95c66"}, "peaks": [[92.338303, 14.0], [92.4282, 14.0], [95.013702, 20.0], [97.032898, 14.0], [104.142097, 14.0], [108.300598, 13.0], [113.0243, 169.0], [114.7034, 14.0], [127.714897, 14.0], [131.035004, 41.0], [131.3508, 14.0], [131.393005, 13.0], [131.465195, 23.0], [131.469299, 17.0], [131.476303, 16.0], [131.483002, 14.0], [131.488297, 37.0], [131.503601, 54.0], [131.511002, 41.0], [131.515793, 36.0], [131.520493, 13.0], [131.524704, 26.0], [131.536697, 28.0], [131.543793, 17.0], [131.552307, 27.0], [131.555603, 16.0], [131.561707, 24.0], [131.590103, 13.0], [131.868393, 15.0], [131.916306, 15.0], [133.644608, 13.0], [133.693405, 13.0], [137.4758, 15.0], [153.128494, 36.0], [160.873505, 13.0], [163.0242, 18.0], [167.344803, 14.0], [175.024704, 159.0], [175.086594, 15.0], [179.107605, 24.0], [188.479599, 12.0], [193.035095, 999.0], [197.117905, 112.0], [204.789398, 16.0], [235.755295, 12.0], [236.098495, 13.0], [304.221008, 15.0], [319.531494, 13.0], [345.231812, 13.0], [355.138489, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 35.9778 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:2729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325095", "EXTRACTSCAN": "3556", "SCANS": "3556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0790000000-97b0e736b229a060167d"}, "peaks": [[70.028503, 37.0], [71.048698, 15.0], [79.956299, 55.0], [80.963898, 18.0], [87.055099, 13.0], [113.034401, 12.0], [130.032196, 195.0], [146.081406, 795.0], [147.058899, 120.0], [149.059906, 11.0], [184.072205, 32.0], [217.098404, 15.0], [217.1194, 448.0], [277.12381, 999.0], [313.167694, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 59.9244 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "148.949000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325096", "EXTRACTSCAN": "3557", "SCANS": "3557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9100000000-834f8ac3d2a371f31882"}, "peaks": [[58.004601, 54.0], [59.012402, 999.0], [59.014801, 11.0], [71.012398, 529.0], [71.016403, 14.0], [72.991699, 47.0], [85.028099, 83.0], [89.023102, 369.0], [89.028603, 10.0], [92.958801, 10.0], [100.039299, 43.0], [101.022903, 33.0], [120.953697, 128.0], [121.028397, 43.0], [148.042892, 88.0], [149.023499, 39.0], [149.045197, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 90.0211 Da; putative annotation: N/A; putative formula: C5H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S1_W1:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325097", "EXTRACTSCAN": "3558", "SCANS": "3558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0900000000-bd95fda6060f4c953bd3"}, "peaks": [[59.012798, 233.0], [110.027, 281.0], [118.980904, 78.0], [125.038002, 180.0], [151.058395, 264.0], [153.068695, 44.0], [155.059494, 200.0], [168.054092, 139.0], [169.058807, 999.0], [181.059998, 481.0], [199.050995, 252.0], [259.075592, 115.0], [259.10611, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 228.1407 Da; putative annotation: N/A; putative formula: C10H20N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab1_A45M_Neg_MS2_rep3:scan:1971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325098", "EXTRACTSCAN": "3559", "SCANS": "3559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0905000000-c4c5a809e2f2d739e9d2"}, "peaks": [[85.028099, 17.0], [87.007301, 33.0], [87.043701, 14.0], [95.048897, 14.0], [97.028099, 14.0], [97.064697, 16.0], [99.043602, 17.0], [109.064499, 15.0], [111.043701, 17.0], [113.023201, 19.0], [123.0802, 14.0], [125.022797, 14.0], [125.059402, 16.0], [126.903297, 14.0], [135.043701, 474.0], [139.0383, 16.0], [149.095505, 15.0], [161.022598, 14.0], [161.095703, 13.0], [165.090103, 16.0], [177.0905, 13.0], [177.126999, 15.0], [179.033096, 999.0], [193.121597, 13.0], [205.121506, 14.0], [219.100296, 16.0], [233.152802, 15.0], [245.115906, 17.0], [259.167206, 26.0], [277.178497, 14.0], [277.213501, 17.0], [289.142487, 14.0], [289.177887, 19.0], [303.157288, 22.0], [303.193115, 19.0], [319.186707, 19.0], [321.166809, 46.0], [321.203186, 33.0], [333.13031, 17.0], [333.16629, 23.0], [347.146515, 19.0], [347.182587, 35.0], [363.145203, 43.0], [363.178101, 55.0], [365.118713, 20.0], [365.155304, 86.0], [365.193512, 88.0], [373.088715, 509.0], [391.130402, 17.0], [391.172791, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 209.1774 Da; putative annotation: N/A; putative formula: C13H23NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Controlos:scan:3129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325099", "EXTRACTSCAN": "3560", "SCANS": "3560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9811000000-0d8afc19baa2605b2a63"}, "peaks": [[59.013302, 299.0], [71.013397, 650.0], [72.993103, 999.0], [73.028801, 132.0], [85.028999, 575.0], [89.024101, 224.0], [97.880402, 138.0], [101.023804, 197.0], [103.003197, 210.0], [106.194702, 157.0], [113.024101, 982.0], [131.033997, 164.0], [134.007996, 128.0], [140.752396, 119.0], [159.592102, 124.0], [168.321503, 139.0], [193.035599, 577.0], [204.394897, 126.0], [215.850204, 124.0], [218.553207, 148.0], [357.696411, 153.0], [377.881195, 137.0], [394.960785, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 374.2134 Da; putative annotation: N/A; putative formula: C20H38S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:5220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325100", "EXTRACTSCAN": "3561", "SCANS": "3561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-3a3a1871e0c22b567d33"}, "peaks": [[67.2743, 10.0], [73.025497, 12.0], [97.926903, 11.0], [110.2575, 10.0], [151.713394, 11.0], [179.108505, 93.0], [205.125595, 25.0], [245.155807, 83.0], [271.136108, 31.0], [289.146515, 41.0], [295.206085, 19.0], [301.218903, 20.0], [311.203491, 114.0], [313.219208, 113.0], [319.702515, 11.0], [329.217194, 23.0], [337.183105, 23.0], [339.198212, 244.0], [355.192993, 72.0], [357.208496, 999.0], [373.203888, 241.0], [391.213715, 110.0], [669.422913, 17.0], [687.426086, 17.0], [713.411194, 24.0], [731.409973, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 434.2182 Da; putative annotation: N/A; putative formula: C19H35N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325101", "EXTRACTSCAN": "3562", "SCANS": "3562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9700000000-339d3c304f76724344e6"}, "peaks": [[59.014099, 757.0], [71.014099, 492.0], [77.288902, 49.0], [88.074203, 51.0], [89.024696, 999.0], [101.024696, 421.0], [113.024902, 314.0], [116.375298, 50.0], [119.035599, 452.0], [134.385803, 57.0], [143.035202, 73.0], [161.046005, 122.0], [174.897202, 51.0], [179.057205, 387.0], [441.087402, 66.0], [567.268982, 197.0], [613.201172, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 129.9697 Da; putative annotation: N/A; putative formula: H-2N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325102", "EXTRACTSCAN": "3563", "SCANS": "3563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-5920060000-aefb82237ed08728595e"}, "peaks": [[59.0144, 133.0], [71.014503, 82.0], [87.010101, 88.0], [89.012398, 74.0], [89.024399, 333.0], [91.678101, 44.0], [101.025002, 180.0], [113.025703, 100.0], [116.313904, 49.0], [119.036697, 111.0], [128.960907, 369.0], [161.047104, 94.0], [179.056, 398.0], [200.948898, 113.0], [221.067993, 234.0], [341.114105, 86.0], [503.163696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 829.671 Da; putative annotation: N/A; putative formula: C51H92NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1186.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325103", "EXTRACTSCAN": "3564", "SCANS": "3564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-8659824b5acbe9ec8599"}, "peaks": [[52.680599, 42.0], [84.960098, 45.0], [214.884399, 43.0], [265.696014, 49.0], [267.570496, 44.0], [313.221191, 96.0], [339.196594, 116.0], [357.208893, 999.0], [825.937683, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00204 PE 40:5 (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.543000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-4_Neg_high:scan:7448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325104", "EXTRACTSCAN": "3565", "SCANS": "3565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0049000200-f8877a64b9a7863f90f4"}, "peaks": [[140.010101, 29.0], [140.011002, 32.0], [140.011902, 25.0], [178.288406, 41.0], [178.289703, 61.0], [178.290894, 53.0], [196.035095, 37.0], [196.036606, 38.0], [196.038101, 27.0], [283.254608, 67.0], [283.257202, 215.0], [283.259705, 382.0], [283.262299, 517.0], [283.264801, 421.0], [283.267395, 249.0], [283.269989, 88.0], [285.25351, 54.0], [285.256104, 83.0], [285.258606, 79.0], [285.2612, 49.0], [303.227203, 33.0], [303.230103, 42.0], [303.23291, 36.0], [329.222595, 26.0], [329.2258, 31.0], [329.229004, 34.0], [329.232208, 34.0], [329.235413, 90.0], [329.238586, 317.0], [329.241791, 650.0], [329.244995, 999.0], [329.248199, 983.0], [329.251404, 627.0], [329.254608, 295.0], [329.257812, 80.0], [480.296692, 46.0], [480.302399, 77.0], [480.308014, 92.0], [480.31369, 65.0], [480.319305, 35.0], [792.512329, 33.0], [792.524292, 128.0], [792.536194, 245.0], [792.548218, 358.0], [792.560181, 322.0], [792.572205, 199.0], [792.584229, 87.0], [860.526917, 35.0], [860.540405, 40.0], [860.554016, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 651.5889 Da; putative annotation: N/A; putative formula: C43H77N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "830.645000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096965_n:scan:3035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325105", "EXTRACTSCAN": "3566", "SCANS": "3566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9400100000-b9053ff4828c642f5e33"}, "peaks": [[50.786098, 122.0], [59.012402, 876.0], [59.5201, 137.0], [59.608299, 125.0], [63.610901, 119.0], [69.041397, 117.0], [71.012299, 585.0], [75.024399, 111.0], [77.350899, 132.0], [84.530197, 134.0], [86.492401, 123.0], [89.022797, 999.0], [99.398804, 115.0], [101.023102, 371.0], [113.023499, 387.0], [119.0336, 434.0], [130.111206, 126.0], [177.084595, 165.0], [179.055603, 278.0], [196.813293, 146.0], [309.314514, 229.0], [410.363586, 453.0], [771.112915, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 252.0855 Da; putative annotation: N/A; putative formula: C10H20O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:2961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325106", "EXTRACTSCAN": "3567", "SCANS": "3567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0590600000-1a010158c36ed42e8093"}, "peaks": [[92.053902, 32.0], [100.041298, 86.0], [116.052696, 118.0], [142.068497, 123.0], [144.076096, 24.0], [156.066299, 17.0], [156.085403, 31.0], [168.078003, 18.0], [168.087204, 12.0], [183.095596, 49.0], [185.108902, 295.0], [212.071594, 10.0], [229.097794, 999.0], [251.078995, 172.0], [303.014587, 12.0], [481.134003, 79.0], [481.189789, 721.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 135.975 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084286:GNPS00001_G2_n:scan:26", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325107", "EXTRACTSCAN": "3568", "SCANS": "3568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9804100000-179d8dab945b2a913e30"}, "peaks": [[58.0033, 101.0], [59.012402, 551.0], [62.425598, 84.0], [66.580002, 81.0], [71.012398, 342.0], [73.431702, 91.0], [78.468399, 93.0], [82.5597, 101.0], [88.6269, 90.0], [89.022903, 958.0], [89.081596, 103.0], [91.8675, 160.0], [101.023003, 399.0], [113.023102, 240.0], [119.033501, 278.0], [128.996704, 112.0], [131.033707, 154.0], [143.033905, 209.0], [155.557297, 95.0], [156.993698, 98.0], [164.301498, 110.0], [173.423706, 93.0], [174.872498, 107.0], [179.055405, 489.0], [187.985397, 113.0], [219.729202, 140.0], [323.535797, 117.0], [341.109009, 999.0], [366.67981, 112.0], [371.17569, 115.0], [388.339386, 102.0], [417.020508, 114.0], [424.181488, 111.0], [443.99469, 120.0], [451.099609, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylphenylalanylvaline (delta mass: 389.1852 Da; putative annotation: N/A; putative formula: C22H23N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "694.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:1367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325108", "EXTRACTSCAN": "3569", "SCANS": "3569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-2849000000-e45e08508ea9c75b16aa"}, "peaks": [[51.069, 29.0], [51.695202, 31.0], [58.026001, 33.0], [58.028702, 171.0], [61.310699, 29.0], [66.927696, 31.0], [73.316704, 33.0], [113.738701, 33.0], [116.070702, 784.0], [116.079903, 44.0], [188.070801, 231.0], [202.123199, 472.0], [257.663605, 38.0], [263.139313, 62.0], [303.156708, 92.0], [305.150909, 999.0], [339.123199, 33.0], [446.801514, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of jaceidin (delta mass: 720.1627 Da; putative annotation: N/A; putative formula: C38H41O4PS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1079.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_GA2_01_3196:scan:322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325109", "EXTRACTSCAN": "3570", "SCANS": "3570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0009000000-65f0ab198f80f5d7602a"}, "peaks": [[139.040604, 11.0], [175.007004, 17.0], [258.018585, 18.0], [286.012909, 93.0], [301.035614, 41.0], [314.005707, 80.0], [329.031189, 388.0], [330.034698, 18.0], [344.054688, 678.0], [345.058411, 50.0], [359.077515, 999.0], [360.081909, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglycylglycine (delta mass: 212.212 Da; putative annotation: N/A; putative formula: C10H24N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_4c:scan:3063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325110", "EXTRACTSCAN": "3571", "SCANS": "3571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9602000000-cf927c251f09f8904f2f"}, "peaks": [[58.028599, 11.0], [70.028503, 28.0], [74.023399, 495.0], [79.956001, 11.0], [83.048897, 16.0], [87.055, 999.0], [88.058296, 20.0], [98.023399, 87.0], [113.034302, 29.0], [129.065506, 407.0], [130.068802, 14.0], [131.0448, 171.0], [173.055298, 504.0], [174.058807, 20.0], [292.226898, 10.0], [310.237396, 35.0], [323.269104, 13.0], [367.258392, 50.0], [385.26889, 400.0], [385.329407, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 82.0028 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D7_666:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325111", "EXTRACTSCAN": "3572", "SCANS": "3572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-3910000000-913689143ab9c3c6f699"}, "peaks": [[50.484402, 45.0], [55.480999, 46.0], [59.0131, 172.0], [71.013199, 192.0], [73.028801, 92.0], [80.460899, 56.0], [89.023804, 265.0], [97.790001, 46.0], [101.0242, 81.0], [118.980499, 87.0], [149.833801, 57.0], [151.061005, 999.0], [151.072205, 94.0], [175.006393, 284.0], [193.017197, 828.0], [210.292694, 52.0], [213.023804, 417.0], [227.583893, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 840.4169 Da; putative annotation: N/A; putative formula: C44H56N8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1015.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-B-CC:scan:6963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325112", "EXTRACTSCAN": "3573", "SCANS": "3573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-6a497e0e27ab17a0a742"}, "peaks": [[71.012199, 41.0], [72.9916, 196.0], [85.023102, 20.0], [85.027901, 270.0], [87.007103, 10.0], [89.022697, 20.0], [92.108902, 24.0], [95.012497, 93.0], [101.022903, 23.0], [103.002296, 62.0], [105.017899, 285.0], [113.023003, 999.0], [113.031303, 18.0], [129.018494, 11.0], [131.0336, 19.0], [161.007904, 30.0], [175.023804, 271.0], [193.034393, 164.0], [215.503204, 12.0], [268.772186, 11.0], [319.029114, 19.0], [351.059113, 12.0], [580.599304, 12.0], [839.407776, 39.0], [983.418701, 112.0], [1015.437317, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 214.1206 Da; putative annotation: N/A; putative formula: C11H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325113", "EXTRACTSCAN": "3574", "SCANS": "3574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btc-9300000000-d0dfa4a8bcdf0f0e2919"}, "peaks": [[52.2271, 185.0], [53.0453, 198.0], [55.3526, 227.0], [59.013802, 999.0], [71.014, 515.0], [74.789497, 190.0], [77.666, 200.0], [78.959099, 325.0], [83.159302, 234.0], [89.024696, 340.0], [91.457802, 424.0], [91.462898, 460.0], [101.0242, 299.0], [102.762398, 207.0], [110.156898, 236.0], [113.024597, 275.0], [133.870102, 227.0], [161.045303, 358.0], [258.255188, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305017 Ellipticine (delta mass: 2.3916 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S010:scan:4740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325114", "EXTRACTSCAN": "3575", "SCANS": "3575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0190000000-767d04e944f3f62c2ed1"}, "peaks": [[151.037704, 69.0], [154.061798, 226.0], [164.069794, 36.0], [216.1418, 124.0], [225.089096, 42.0], [227.102997, 42.0], [242.990402, 132.0], [243.011307, 88.0], [243.072998, 131.0], [243.095001, 263.0], [244.094299, 396.0], [245.110794, 999.0], [246.111099, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 34:1 (delta mass: 81.9966 Da; putative annotation: N/A; putative formula: C4H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "798.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_09_NEG_MIX_Lip_02:scan:3691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325115", "EXTRACTSCAN": "3576", "SCANS": "3576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090001100-27f551feec9336cff20a"}, "peaks": [[100.930199, 23.0], [158.971207, 70.0], [196.046005, 11.0], [227.197495, 23.0], [253.222305, 12.0], [255.2276, 213.0], [255.240799, 76.0], [281.247406, 999.0], [283.264008, 52.0], [452.275604, 64.0], [630.548584, 97.0], [634.398804, 59.0], [716.519226, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 120.0428 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_D8:scan:122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325116", "EXTRACTSCAN": "3577", "SCANS": "3577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-9500000000-ad9349756ef35384928b"}, "peaks": [[55.0187, 28.0], [57.034401, 49.0], [58.005901, 45.0], [59.013699, 999.0], [61.9883, 26.0], [71.013901, 556.0], [72.993202, 69.0], [73.029602, 28.0], [75.008797, 81.0], [78.959198, 299.0], [80.965302, 15.0], [83.014099, 60.0], [85.029602, 46.0], [87.008904, 177.0], [89.024498, 248.0], [92.928101, 452.0], [96.969704, 401.0], [99.008797, 50.0], [100.988197, 28.0], [101.024498, 429.0], [110.985397, 61.0], [111.009201, 18.0], [112.988297, 135.0], [113.024696, 36.0], [115.004204, 24.0], [118.998901, 17.0], [119.035202, 139.0], [124.007698, 78.0], [124.987503, 26.0], [129.019608, 31.0], [131.082901, 311.0], [133.014206, 29.0], [135.031204, 17.0], [142.998901, 591.0], [147.030594, 23.0], [156.0784, 16.0], [165.040298, 28.0], [173.009506, 135.0], [173.104706, 177.0], [174.997192, 37.0], [208.986694, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of citramalic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_1:scan:1386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325117", "EXTRACTSCAN": "3578", "SCANS": "3578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-ad6bf6849ec312d7ebbe"}, "peaks": [[57.034401, 23.0], [85.029503, 96.0], [87.008698, 136.0], [103.039902, 16.0], [129.019394, 34.0], [147.024307, 20.0], [147.029907, 999.0], [147.036804, 21.0], [151.001099, 12.0], [154.983795, 39.0], [215.009598, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 406.0683 Da; putative annotation: N/A; putative formula: C16H15N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.HWS1_neg:scan:1564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325118", "EXTRACTSCAN": "3579", "SCANS": "3579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0960000000-d5700c80d21d09a04da6"}, "peaks": [[83.049698, 17.0], [93.034599, 87.0], [99.008202, 12.0], [99.044098, 27.0], [111.045197, 72.0], [115.003799, 38.0], [133.013702, 101.0], [134.017502, 12.0], [137.023895, 58.0], [143.033997, 15.0], [155.0345, 50.0], [172.977203, 10.0], [173.044601, 999.0], [174.047897, 40.0], [175.048904, 20.0], [289.053589, 883.0], [290.058502, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 309.0406 Da; putative annotation: N/A; putative formula: C9H3N13O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_106NEG:scan:5210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325119", "EXTRACTSCAN": "3580", "SCANS": "3580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-b9dd27dfbba69f00e32b"}, "peaks": [[71.014297, 94.0], [72.993599, 41.0], [85.030098, 343.0], [89.025002, 33.0], [95.014503, 145.0], [99.0093, 11.0], [101.025101, 23.0], [103.004303, 10.0], [113.0252, 999.0], [114.028503, 27.0], [115.004501, 96.0], [115.029198, 15.0], [129.020203, 15.0], [131.035995, 34.0], [133.015198, 80.0], [150.039505, 48.0], [152.028198, 16.0], [154.025406, 72.0], [157.015396, 36.0], [175.026199, 310.0], [177.030304, 12.0], [193.036804, 27.0], [264.04541, 162.0], [484.070099, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 318.1218 Da; putative annotation: N/A; putative formula: C18H25O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325120", "EXTRACTSCAN": "3581", "SCANS": "3581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-14706724edf896209579"}, "peaks": [[71.014099, 20.0], [72.993301, 13.0], [85.0299, 286.0], [89.024803, 10.0], [95.014297, 122.0], [101.024902, 18.0], [103.004204, 21.0], [113.024902, 999.0], [115.004097, 12.0], [131.035797, 39.0], [133.014999, 20.0], [134.061905, 14.0], [136.041107, 10.0], [136.077499, 17.0], [138.0569, 17.0], [157.014893, 11.0], [175.025803, 440.0], [193.036606, 76.0], [212.108902, 24.0], [230.119797, 10.0], [240.092194, 27.0], [255.115601, 224.0], [273.126495, 53.0], [281.095398, 18.0], [299.105286, 21.0], [317.116089, 24.0], [365.116913, 13.0], [475.138702, 21.0], [493.149597, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 319.1253 Da; putative annotation: N/A; putative formula: C10H13N11O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325121", "EXTRACTSCAN": "3582", "SCANS": "3582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910100000-fbe8a2c4f61584df0ef2"}, "peaks": [[64.358299, 19.0], [65.474701, 18.0], [66.4869, 17.0], [67.387299, 21.0], [71.013901, 26.0], [72.993202, 29.0], [73.029701, 21.0], [73.280098, 20.0], [85.027298, 28.0], [85.0299, 295.0], [86.033096, 59.0], [90.837196, 19.0], [95.014297, 118.0], [96.017502, 46.0], [99.626198, 20.0], [108.480904, 19.0], [113.025002, 999.0], [114.028397, 262.0], [122.642998, 20.0], [131.035797, 35.0], [131.443802, 19.0], [147.787598, 19.0], [158.721298, 20.0], [175.025894, 412.0], [176.029404, 108.0], [180.207108, 19.0], [188.399307, 19.0], [193.036194, 58.0], [194.039795, 35.0], [213.112503, 25.0], [255.115295, 81.0], [256.119507, 154.0], [259.119812, 19.0], [274.1297, 56.0], [282.099304, 25.0], [357.28009, 24.0], [425.975311, 25.0], [476.141296, 32.0], [494.152008, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 470.2455 Da; putative annotation: N/A; putative formula: C31H34O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325122", "EXTRACTSCAN": "3583", "SCANS": "3583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9814000000-184bc1c2c449ebb92d1a"}, "peaks": [[57.0336, 33.0], [59.0103, 14.0], [59.013, 364.0], [67.018204, 13.0], [71.0131, 281.0], [72.992401, 339.0], [73.028801, 79.0], [75.008102, 236.0], [84.0448, 12.0], [85.0242, 14.0], [85.028999, 340.0], [86.032204, 29.0], [87.008102, 100.0], [89.023903, 141.0], [92.084702, 57.0], [95.013496, 68.0], [96.9599, 78.0], [99.008698, 81.0], [101.0242, 92.0], [103.003403, 135.0], [109.040604, 38.0], [113.024399, 497.0], [114.027802, 40.0], [115.003197, 13.0], [117.019302, 31.0], [127.0513, 121.0], [128.035095, 39.0], [129.019196, 18.0], [131.035202, 61.0], [133.014206, 34.0], [145.061798, 563.0], [146.065704, 65.0], [157.014099, 17.0], [162.067902, 12.0], [175.024597, 66.0], [179.107697, 15.0], [193.035202, 236.0], [193.0522, 12.0], [205.123901, 12.0], [206.058701, 57.0], [207.061707, 41.0], [221.082108, 59.0], [222.0849, 33.0], [223.098099, 14.0], [263.103699, 160.0], [264.1073, 72.0], [397.114899, 102.0], [398.117798, 142.0], [399.167603, 999.0], [400.170685, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 168.0278 Da; putative annotation: N/A; putative formula: C7H9N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097150_n:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325123", "EXTRACTSCAN": "3584", "SCANS": "3584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9430000000-54591448d8f14613f9bc"}, "peaks": [[78.957497, 298.0], [87.007103, 16.0], [96.968102, 999.0], [120.220703, 10.0], [126.903603, 42.0], [136.916397, 14.0], [138.978699, 48.0], [140.209396, 13.0], [154.9272, 97.0], [167.020004, 216.0], [168.990005, 52.0], [171.0056, 30.0], [183.4617, 13.0], [197.044403, 16.0], [198.917496, 16.0], [199.000107, 61.0], [259.022308, 484.0], [272.850494, 16.0], [288.407288, 12.0], [365.527008, 11.0], [366.490692, 12.0], [372.797302, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 147.0554 Da; putative annotation: N/A; putative formula: C4H10N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:4938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325124", "EXTRACTSCAN": "3585", "SCANS": "3585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4900000000-72fdab14fbf33337f285"}, "peaks": [[44.997002, 13.0], [57.031399, 30.0], [59.012798, 162.0], [71.012703, 178.0], [73.028198, 309.0], [81.030602, 25.0], [83.0149, 71.0], [85.027, 20.0], [87.004303, 17.0], [89.022797, 404.0], [95.011703, 15.0], [97.029198, 202.0], [101.023102, 556.0], [102.0541, 113.0], [113.021698, 104.0], [115.040199, 113.0], [119.034103, 153.0], [125.023102, 55.0], [128.031403, 100.0], [131.035202, 19.0], [143.033707, 173.0], [146.044601, 999.0], [149.0439, 17.0], [161.048004, 298.0], [179.054993, 265.0], [221.066696, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 56.0259 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-7_neg_1:scan:1051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325125", "EXTRACTSCAN": "3586", "SCANS": "3586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0930000000-df0a87b09ca642a28b83"}, "peaks": [[81.0336, 26.0], [96.9589, 22.0], [108.020699, 29.0], [109.028503, 27.0], [121.028603, 11.0], [122.036301, 78.0], [123.0336, 12.0], [123.044197, 472.0], [123.054604, 13.0], [125.023499, 24.0], [137.023804, 17.0], [145.086304, 20.0], [149.023407, 12.0], [151.039307, 999.0], [181.122604, 11.0], [207.066193, 33.0], [222.119598, 13.0], [225.044998, 27.0], [225.076599, 452.0], [225.1129, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Warfarin (delta mass: 355.0715 Da; putative annotation: N/A; putative formula: C11H15N7O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE30:scan:4728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325126", "EXTRACTSCAN": "3587", "SCANS": "3587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0229000000-33656593fcd8dba683ab"}, "peaks": [[57.034, 12.0], [110.010803, 31.0], [161.024399, 310.0], [247.018204, 33.0], [250.063507, 51.0], [289.065399, 164.0], [307.097687, 999.0], [332.082306, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100752 Cytidine-5'-monophosphate|CMP|C-5'-P|5'-CMP|Cytidylic acid|cytidylate|Cytidine 5'-monophosphate (delta mass: 214.0233 Da; putative annotation: N/A; putative formula: C8H10N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_3:scan:2180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325127", "EXTRACTSCAN": "3588", "SCANS": "3588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9124000000-7eaf6c1156c14d0ea1a0"}, "peaks": [[53.091702, 11.0], [69.771797, 15.0], [78.958504, 999.0], [89.658997, 13.0], [90.213997, 12.0], [96.9692, 465.0], [138.979706, 56.0], [150.874207, 12.0], [150.979004, 12.0], [158.925003, 82.0], [181.061295, 14.0], [195.006104, 12.0], [211.001099, 59.0], [213.016693, 156.0], [218.985199, 12.0], [224.1194, 14.0], [251.983505, 13.0], [272.956787, 50.0], [279.038788, 23.0], [279.62619, 14.0], [292.983002, 78.0], [322.008209, 26.0], [322.044495, 563.0], [322.27179, 15.0], [325.572296, 13.0], [383.999786, 75.0], [387.168915, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of thymidine CollisionEnergy:102040 (delta mass: 45.9186 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0090_2:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325128", "EXTRACTSCAN": "3589", "SCANS": "3589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-f3c396ea46a480195d59"}, "peaks": [[112.984398, 26.0], [125.034599, 29.0], [151.050293, 38.0], [241.082794, 999.0], [242.086395, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrocidine B (delta mass: 46.0074 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "534.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:19891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325129", "EXTRACTSCAN": "3590", "SCANS": "3590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0100900000-29502bc07faa0bdf1c7c"}, "peaks": [[78.958397, 26.0], [83.016899, 20.0], [93.030602, 35.0], [107.048203, 15.0], [135.047607, 42.0], [152.992203, 53.0], [153.004501, 18.0], [154.002594, 18.0], [161.056702, 18.0], [188.071793, 20.0], [189.057404, 69.0], [192.982895, 75.0], [193.002502, 20.0], [239.188507, 45.0], [254.254501, 34.0], [255.208694, 46.0], [255.226105, 23.0], [269.94281, 24.0], [279.236694, 48.0], [281.241486, 12.0], [337.248413, 40.0], [338.227112, 53.0], [371.996094, 14.0], [401.032288, 29.0], [445.27951, 629.0], [446.284393, 30.0], [449.358795, 46.0], [488.280914, 999.0], [488.304688, 160.0], [488.325714, 95.0], [489.276215, 151.0], [489.297089, 80.0], [518.114014, 33.0], [534.128479, 17.0], [534.153015, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 218.0248 Da; putative annotation: N/A; putative formula: C8H10O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325130", "EXTRACTSCAN": "3591", "SCANS": "3591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9500000000-d8914c6a133cc73cf7f0"}, "peaks": [[59.0098, 32.0], [59.0126, 454.0], [69.033096, 48.0], [71.012604, 330.0], [72.991699, 27.0], [73.028, 30.0], [74.023399, 38.0], [78.957802, 181.0], [80.915604, 306.0], [82.952797, 36.0], [85.028297, 134.0], [86.023399, 28.0], [87.007599, 169.0], [87.055199, 46.0], [88.039398, 126.0], [89.017502, 29.0], [89.023201, 999.0], [96.007896, 27.0], [96.958504, 35.0], [96.968399, 558.0], [97.028297, 120.0], [99.043999, 37.0], [101.0233, 259.0], [110.071098, 44.0], [113.023201, 219.0], [113.034302, 25.0], [114.018097, 38.0], [117.018204, 53.0], [119.033897, 321.0], [125.0233, 182.0], [127.039001, 119.0], [127.0495, 40.0], [128.034195, 40.0], [131.034393, 30.0], [137.023193, 25.0], [143.033905, 83.0], [149.044006, 32.0], [153.065704, 32.0], [154.0616, 95.0], [155.034195, 264.0], [161.044907, 40.0], [167.033798, 32.0], [172.991196, 28.0], [179.055496, 206.0], [185.092804, 35.0], [217.016998, 40.0], [298.968597, 31.0], [305.090393, 32.0], [315.166992, 47.0], [317.146088, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 234.1106 Da; putative annotation: N/A; putative formula: C10H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082613:GIMap_P2_SI_Aq-Org_Mixed_B7:scan:1002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325131", "EXTRACTSCAN": "3592", "SCANS": "3592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9203000000-e3bf27ed6bf07d724c3b"}, "peaks": [[55.018501, 15.0], [58.005699, 38.0], [59.013599, 988.0], [71.013802, 509.0], [72.992996, 47.0], [73.029503, 16.0], [79.957298, 108.0], [80.965103, 304.0], [82.961098, 19.0], [83.013802, 22.0], [85.029503, 92.0], [87.008797, 26.0], [89.024399, 413.0], [90.985901, 19.0], [95.013901, 39.0], [96.959999, 115.0], [101.024399, 317.0], [113.024399, 180.0], [119.034897, 174.0], [131.035294, 20.0], [143.035004, 29.0], [161.045898, 21.0], [179.056503, 27.0], [197.117706, 37.0], [223.098297, 15.0], [241.106995, 52.0], [261.081085, 17.0], [279.091187, 21.0], [287.181091, 24.0], [323.080811, 161.0], [323.135712, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PyroGlu-Val (delta mass: 195.0899 Da; putative annotation: N/A; putative formula: C10H13NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325132", "EXTRACTSCAN": "3593", "SCANS": "3593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0590000000-ae540face5b63f55a9d7"}, "peaks": [[82.028198, 73.0], [84.0438, 13.0], [112.038803, 26.0], [116.070198, 30.0], [127.086197, 73.0], [155.081497, 12.0], [155.117905, 12.0], [183.1129, 509.0], [227.103302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 173.0409 Da; putative annotation: N/A; putative formula: C9H7N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2A:scan:865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325133", "EXTRACTSCAN": "3594", "SCANS": "3594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-7c053a0277ea6c8d77b8"}, "peaks": [[69.034103, 11.0], [71.013397, 28.0], [81.034302, 90.0], [82.037697, 61.0], [99.044899, 20.0], [100.048302, 10.0], [108.0215, 39.0], [109.029297, 510.0], [110.0326, 347.0], [111.008499, 18.0], [127.039803, 815.0], [127.045502, 15.0], [128.043198, 565.0], [128.050903, 12.0], [171.029694, 999.0], [172.033005, 940.0], [173.460999, 35.0], [264.027588, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 73.9327 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3D:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325134", "EXTRACTSCAN": "3595", "SCANS": "3595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0960000000-742ed62356a5b00af264"}, "peaks": [[56.974701, 36.0], [68.439796, 39.0], [82.9785, 34.0], [91.451897, 39.0], [100.039001, 36.0], [108.019798, 41.0], [125.041199, 37.0], [133.015106, 158.0], [150.041794, 834.0], [173.4608, 247.0], [176.057098, 158.0], [232.513397, 40.0], [266.089294, 999.0], [326.830902, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 230.0588 Da; putative annotation: N/A; putative formula: C14H14O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:11:scan:1631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325135", "EXTRACTSCAN": "3596", "SCANS": "3596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0900000000-0d519162cc8b3c27b484"}, "peaks": [[101.042198, 17.0], [140.071198, 31.0], [142.068893, 999.0], [143.993896, 26.0], [186.059006, 596.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 298.1017 Da; putative annotation: N/A; putative formula: C12H19N4OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096855_n:scan:747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325136", "EXTRACTSCAN": "3597", "SCANS": "3597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z0-8900000000-95d2fb5f55e4b1a50a13"}, "peaks": [[50.0975, 85.0], [52.631901, 84.0], [56.491699, 95.0], [57.48, 79.0], [58.386299, 99.0], [59.012402, 573.0], [69.209602, 95.0], [71.012398, 549.0], [85.028099, 157.0], [89.023201, 999.0], [92.250702, 104.0], [96.778297, 95.0], [99.007401, 260.0], [101.022797, 265.0], [113.023201, 534.0], [119.0336, 192.0], [125.023201, 439.0], [131.034302, 184.0], [131.070297, 862.0], [143.033997, 255.0], [149.044205, 155.0], [161.0448, 194.0], [161.080902, 259.0], [167.0345, 114.0], [179.054794, 143.0], [323.099701, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(.+/-.)-Alliin (delta mass: 180.0638 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D79_NEG:scan:2541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325137", "EXTRACTSCAN": "3598", "SCANS": "3598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-3900000000-2abbe2377c756dbcf4c8"}, "peaks": [[53.825199, 11.0], [56.507301, 12.0], [58.7099, 11.0], [66.782997, 11.0], [67.311302, 12.0], [70.995499, 62.0], [71.9907, 30.0], [72.998596, 118.0], [73.029503, 10.0], [74.006401, 265.0], [82.739098, 11.0], [89.003197, 18.0], [89.006104, 279.0], [92.289902, 10.0], [97.873199, 11.0], [101.484703, 11.0], [108.831001, 10.0], [110.714699, 10.0], [111.834198, 11.0], [111.904297, 11.0], [114.037498, 23.0], [117.972198, 35.0], [128.576904, 13.0], [131.994003, 14.0], [132.065903, 12.0], [134.998795, 915.0], [144.570206, 11.0], [175.983704, 22.0], [176.037704, 999.0], [216.276199, 11.0], [239.423996, 11.0], [243.476898, 11.0], [259.428009, 10.0], [265.046814, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 332.1234 Da; putative annotation: N/A; putative formula: C14H16N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096840_n:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325138", "EXTRACTSCAN": "3599", "SCANS": "3599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9722000000-e8029d8b038c0c94a543"}, "peaks": [[50.699001, 122.0], [59.012299, 923.0], [59.014702, 163.0], [71.012199, 516.0], [75.546501, 151.0], [89.023003, 693.0], [101.022797, 234.0], [112.015099, 999.0], [113.022499, 250.0], [113.259598, 159.0], [119.033401, 163.0], [165.054398, 306.0], [241.387695, 185.0], [269.017609, 247.0], [289.137909, 155.0], [331.1203, 308.0], [364.586395, 175.0], [369.085693, 190.0], [511.186005, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.0526 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ01:scan:715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325139", "EXTRACTSCAN": "3600", "SCANS": "3600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-7903000000-f7df655087f3c8a4e15c"}, "peaks": [[59.012798, 197.0], [59.013302, 410.0], [59.013901, 627.0], [59.0144, 582.0], [59.0149, 355.0], [59.015499, 147.0], [71.012901, 276.0], [71.013702, 456.0], [71.014397, 470.0], [71.015099, 297.0], [89.022301, 375.0], [89.0233, 713.0], [89.0243, 999.0], [89.025299, 823.0], [89.026299, 485.0], [89.027298, 184.0], [100.531601, 162.0], [101.022301, 169.0], [101.023499, 343.0], [101.024696, 430.0], [101.026001, 234.0], [113.022102, 193.0], [113.023499, 283.0], [113.025002, 287.0], [113.026398, 203.0], [115.016998, 177.0], [115.018501, 479.0], [115.019897, 806.0], [115.0214, 886.0], [115.022903, 594.0], [115.024399, 297.0], [119.032204, 246.0], [119.033798, 437.0], [119.035301, 554.0], [119.036903, 404.0], [119.038399, 212.0], [130.9832, 162.0], [179.0513, 282.0], [179.054092, 466.0], [179.057007, 538.0], [179.059906, 366.0], [179.062805, 179.0], [251.131393, 171.0], [251.1362, 184.0], [341.087708, 328.0], [341.095306, 642.0], [341.102814, 907.0], [341.110413, 742.0], [341.118011, 444.0], [341.125488, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 134.0586 Da; putative annotation: L-(?)-Arabitol - 30.0 eV; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325140", "EXTRACTSCAN": "3601", "SCANS": "3601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4921000000-d690085328af194e7583"}, "peaks": [[53.513901, 40.0], [59.012798, 576.0], [59.505699, 31.0], [67.895798, 33.0], [71.012802, 529.0], [73.028702, 80.0], [75.117699, 34.0], [85.028297, 90.0], [86.923302, 31.0], [87.007401, 60.0], [89.023399, 938.0], [95.905701, 32.0], [99.007896, 39.0], [101.023399, 587.0], [101.714104, 37.0], [113.0233, 411.0], [117.054703, 70.0], [119.033997, 569.0], [128.034302, 100.0], [129.018402, 53.0], [131.033798, 298.0], [133.049896, 405.0], [143.033905, 123.0], [149.044693, 111.0], [155.033798, 107.0], [157.190399, 36.0], [160.060699, 81.0], [161.0448, 999.0], [163.060104, 126.0], [179.055298, 477.0], [181.071594, 199.0], [200.059204, 40.0], [220.995102, 85.0], [221.065796, 351.0], [233.066605, 167.0], [238.082794, 77.0], [251.076996, 60.0], [295.10379, 315.0], [303.152802, 33.0], [306.196899, 63.0], [313.113403, 206.0], [313.187012, 47.0], [325.112915, 103.0], [343.122894, 69.0], [385.133514, 60.0], [451.120392, 35.0], [475.167511, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranoside, 4-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutoxy)methyl]phenyl (delta mass: 268.0943 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_2:scan:306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325141", "EXTRACTSCAN": "3602", "SCANS": "3602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tb-9610300000-e1cc3cf0bc545f19f067"}, "peaks": [[57.033199, 444.0], [59.009602, 19.0], [59.012402, 297.0], [71.012299, 74.0], [73.028099, 18.0], [85.028099, 15.0], [91.864197, 25.0], [99.007797, 12.0], [99.0438, 999.0], [101.023102, 336.0], [112.984901, 16.0], [113.023003, 53.0], [114.786903, 13.0], [122.330101, 13.0], [123.0438, 94.0], [125.023102, 83.0], [159.028702, 21.0], [161.044403, 645.0], [221.066498, 142.0], [248.475494, 10.0], [261.098389, 114.0], [420.940002, 14.0], [429.140198, 664.0], [519.29718, 11.0], [534.392273, 10.0], [537.370972, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Secoxyloganin (delta mass: 404.1314 Da; putative annotation: Lamiide; putative formula: C17H24O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325142", "EXTRACTSCAN": "3603", "SCANS": "3603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-5900100000-9944010244e0657b367f"}, "peaks": [[58.004799, 33.0], [59.0126, 455.0], [59.015598, 26.0], [68.996803, 50.0], [69.033302, 326.0], [71.012497, 363.0], [72.991798, 23.0], [83.012604, 21.0], [85.028198, 57.0], [89.023102, 736.0], [95.012604, 36.0], [95.049004, 304.0], [95.055, 18.0], [99.0439, 27.0], [101.023201, 513.0], [102.026398, 18.0], [111.0075, 150.0], [113.023201, 227.0], [119.033699, 280.0], [119.049202, 34.0], [121.028397, 999.0], [121.064499, 52.0], [122.031601, 61.0], [123.043999, 228.0], [127.038902, 134.0], [131.033798, 22.0], [137.059692, 55.0], [139.002594, 152.0], [139.038895, 29.0], [143.033905, 39.0], [147.044205, 90.0], [149.023499, 50.0], [149.044601, 18.0], [161.044998, 54.0], [163.039307, 27.0], [165.054794, 306.0], [166.058105, 31.0], [179.055405, 228.0], [179.070694, 80.0], [180.059006, 18.0], [181.049805, 79.0], [191.033905, 49.0], [209.045395, 24.0], [223.060806, 209.0], [224.064606, 21.0], [371.098206, 317.0], [371.145203, 17.0], [372.101196, 60.0], [403.124512, 739.0], [404.127289, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 402.1316 Da; putative annotation: Rhaponticin; putative formula: C21H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096975_n:scan:974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325143", "EXTRACTSCAN": "3604", "SCANS": "3604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9611610000-0518cde8345ca269393c"}, "peaks": [[59.012402, 468.0], [60.337002, 56.0], [71.012398, 338.0], [75.428001, 51.0], [77.785301, 55.0], [78.957703, 60.0], [81.364197, 59.0], [83.712997, 61.0], [86.097603, 56.0], [87.007599, 67.0], [89.023003, 369.0], [101.023201, 161.0], [113.023201, 159.0], [119.033302, 84.0], [125.0233, 70.0], [139.002701, 88.0], [167.035004, 75.0], [170.512604, 70.0], [175.097, 262.0], [179.0336, 83.0], [181.049393, 60.0], [193.050095, 161.0], [211.061005, 179.0], [226.923599, 67.0], [297.157196, 61.0], [302.6297, 70.0], [344.09079, 89.0], [359.115204, 204.0], [404.113007, 132.0], [419.135101, 999.0], [581.184387, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 148.0736 Da; putative annotation: L-Fucitol; putative formula: C6H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:1406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325144", "EXTRACTSCAN": "3605", "SCANS": "3605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0629-6902000000-d1d56c049eb0266b65da"}, "peaks": [[59.0131, 999.0], [71.0131, 559.0], [89.023499, 635.0], [101.023697, 323.0], [113.023697, 178.0], [119.034302, 348.0], [133.013596, 215.0], [165.075699, 698.0], [173.531799, 526.0], [173.551498, 638.0], [175.895798, 137.0], [284.953888, 223.0], [327.127808, 882.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 86.0366 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:2483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325145", "EXTRACTSCAN": "3606", "SCANS": "3606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4890000000-93b78b5d6e276a794021"}, "peaks": [[59.0135, 67.0], [71.013702, 72.0], [72.992996, 124.0], [73.029297, 19.0], [75.008598, 54.0], [85.029404, 58.0], [87.008499, 33.0], [89.0243, 91.0], [99.008499, 11.0], [101.0242, 46.0], [103.0037, 104.0], [103.040001, 89.0], [113.024399, 204.0], [117.019402, 17.0], [129.019196, 22.0], [131.034698, 64.0], [133.014206, 29.0], [157.014008, 25.0], [163.024796, 14.0], [175.024796, 44.0], [193.035294, 304.0], [279.072113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 222.1252 Da; putative annotation: N/A; putative formula: C13H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_HypertriglyceridemicPlasma:scan:5430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325146", "EXTRACTSCAN": "3607", "SCANS": "3607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-3903000000-f5ea799e20c3c7e32bc3"}, "peaks": [[50.915298, 27.0], [52.637299, 24.0], [52.7775, 26.0], [59.013401, 79.0], [71.013603, 73.0], [72.992897, 139.0], [85.029404, 189.0], [89.024399, 82.0], [89.283203, 31.0], [92.0644, 34.0], [95.013603, 44.0], [96.960098, 57.0], [103.003403, 34.0], [113.024399, 999.0], [115.003899, 49.0], [131.034698, 43.0], [133.014297, 211.0], [133.022995, 31.0], [157.013901, 38.0], [157.1017, 48.0], [159.117798, 65.0], [169.211197, 29.0], [175.024796, 240.0], [175.112595, 54.0], [199.776398, 39.0], [249.886993, 33.0], [397.151215, 66.0], [397.204803, 642.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 205.0354 Da; putative annotation: N/A; putative formula: C14H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325147", "EXTRACTSCAN": "3608", "SCANS": "3608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1190000000-ee63fb87b1d8644ade49"}, "peaks": [[72.992699, 11.0], [79.9571, 44.0], [80.964996, 57.0], [85.029198, 20.0], [99.008202, 11.0], [113.0243, 92.0], [132.044601, 11.0], [145.061996, 37.0], [175.024506, 25.0], [193.035202, 28.0], [212.002197, 999.0], [241.109497, 31.0], [241.118103, 27.0], [417.183105, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_7:scan:5594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325148", "EXTRACTSCAN": "3609", "SCANS": "3609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdo-2930000000-020278fbc61186ddcbf0"}, "peaks": [[59.012699, 69.0], [71.012703, 44.0], [72.991997, 23.0], [74.023598, 19.0], [80.963997, 33.0], [85.028297, 17.0], [87.007797, 47.0], [88.039101, 31.0], [89.023201, 66.0], [96.044601, 12.0], [96.959, 350.0], [98.023697, 18.0], [99.924797, 20.0], [101.070801, 18.0], [102.986, 14.0], [103.002502, 979.0], [104.006302, 16.0], [113.0233, 32.0], [114.018204, 15.0], [114.054901, 23.0], [116.927597, 13.0], [127.050201, 13.0], [128.033997, 43.0], [131.033905, 16.0], [136.953903, 94.0], [138.969299, 61.0], [142.086197, 17.0], [145.060806, 34.0], [167.082001, 14.0], [169.007202, 14.0], [175.024399, 13.0], [182.959702, 38.0], [186.076797, 20.0], [192.979797, 16.0], [193.034393, 999.0], [194.037094, 35.0], [201.123703, 14.0], [210.990707, 22.0], [211.071899, 29.0], [212.092896, 12.0], [227.067093, 48.0], [229.001694, 56.0], [232.983795, 14.0], [244.962097, 15.0], [254.980896, 35.0], [255.061798, 38.0], [272.991791, 533.0], [273.026093, 15.0], [273.072693, 36.0], [273.106506, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 528.3097 Da; putative annotation: N/A; putative formula: C32H48O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.366000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325149", "EXTRACTSCAN": "3610", "SCANS": "3610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6910000000-d2e50749ee766fda4956"}, "peaks": [[56.573799, 24.0], [59.012501, 276.0], [62.173, 27.0], [64.201897, 28.0], [67.736504, 175.0], [71.012497, 287.0], [87.007103, 45.0], [89.023201, 608.0], [101.023201, 190.0], [112.984001, 35.0], [113.023201, 183.0], [119.033798, 268.0], [131.033401, 53.0], [142.079498, 25.0], [143.033707, 99.0], [149.044601, 47.0], [161.044495, 159.0], [179.055298, 999.0], [225.061005, 291.0], [226.133698, 22.0], [276.916901, 25.0], [410.893799, 28.0], [422.55069, 27.0], [449.533997, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309237 Quercetin 3-(6''-acetylglucoside) (delta mass: 594.0876 Da; putative annotation: N/A; putative formula: C18H24N6O13P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1099.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_RA2_01_3148:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325150", "EXTRACTSCAN": "3611", "SCANS": "3611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0009080000-e3e7eba6477e0a9c906a"}, "peaks": [[151.001205, 37.0], [169.0177, 14.0], [178.994904, 40.0], [254.024902, 13.0], [255.030899, 56.0], [271.023712, 62.0], [300.028595, 910.0], [301.03479, 316.0], [302.039612, 13.0], [463.085388, 18.0], [505.099304, 999.0], [506.103485, 139.0], [507.109406, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 150.0525 Da; putative annotation: N/A; putative formula: C5H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:8912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325151", "EXTRACTSCAN": "3612", "SCANS": "3612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4449000000-ce1fc07aca8711469bb0"}, "peaks": [[59.013302, 38.0], [71.013397, 31.0], [83.050003, 438.0], [84.053299, 23.0], [89.0242, 55.0], [93.034401, 81.0], [109.029602, 53.0], [121.029602, 422.0], [122.032898, 35.0], [189.091995, 109.0], [190.095306, 16.0], [205.086899, 555.0], [206.090195, 81.0], [217.086807, 10.0], [311.128815, 999.0], [312.132111, 249.0], [313.134613, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(16:0_20:3) - [3-(hexadecanoyloxy)-2-[icosa-5.8.11-trienoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 68.0004 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.535000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_07.73:scan:1561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325152", "EXTRACTSCAN": "3613", "SCANS": "3613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000000090-e4f43af9273b65527e86"}, "peaks": [[241.009003, 16.0], [255.2323, 31.0], [305.247009, 38.0], [391.226196, 28.0], [553.289185, 18.0], [571.298218, 14.0], [856.802612, 11.0], [859.540588, 999.0], [927.522583, 48.0], [927.566528, 21.0], [927.642578, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 113.8889 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.945000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325153", "EXTRACTSCAN": "3614", "SCANS": "3614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rf-7930000000-aee5da0c9304d0fadf58"}, "peaks": [[54.321999, 107.0], [59.012699, 370.0], [61.987301, 180.0], [71.012703, 391.0], [72.867401, 114.0], [73.488403, 99.0], [88.039398, 149.0], [89.023499, 999.0], [90.932198, 222.0], [101.023102, 295.0], [101.713501, 104.0], [106.927399, 266.0], [113.023399, 216.0], [116.947899, 366.0], [121.347, 101.0], [128.034897, 209.0], [131.0336, 198.0], [131.081696, 113.0], [132.943207, 219.0], [158.959793, 148.0], [160.937805, 423.0], [161.044907, 342.0], [163.098297, 112.0], [274.127899, 149.0], [292.098785, 165.0], [292.142395, 131.0], [293.087402, 816.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 313.1176 Da; putative annotation: N/A; putative formula: C15H15N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325154", "EXTRACTSCAN": "3615", "SCANS": "3615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9617100000-f300cdcad4805ab4a742"}, "peaks": [[59.012798, 654.0], [59.594501, 148.0], [71.012901, 386.0], [71.1455, 103.0], [83.697899, 122.0], [88.039597, 117.0], [89.023399, 999.0], [100.086197, 107.0], [101.022797, 134.0], [113.023804, 198.0], [114.055397, 212.0], [127.049896, 118.0], [128.033997, 564.0], [149.0448, 201.0], [159.909103, 105.0], [162.223495, 110.0], [221.048798, 246.0], [270.145996, 193.0], [300.156189, 389.0], [300.190887, 176.0], [306.183594, 128.0], [342.168304, 174.0], [372.176605, 910.0], [378.470093, 119.0], [388.191101, 145.0], [462.198303, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Probenecid (delta mass: 145.9292 Da; putative annotation: N/A; putative formula: C3H-2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_Y:scan:1406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325155", "EXTRACTSCAN": "3616", "SCANS": "3616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-1569000000-e1ba84d5369045767752"}, "peaks": [[61.987598, 76.0], [64.969398, 88.0], [74.676003, 38.0], [76.3311, 34.0], [141.002106, 333.0], [158.978897, 47.0], [164.075195, 68.0], [164.9272, 70.0], [174.955902, 60.0], [192.9608, 48.0], [198.059692, 406.0], [228.9888, 45.0], [235.002197, 57.0], [267.00531, 79.0], [284.095795, 917.0], [285.100098, 62.0], [287.009094, 47.0], [306.983093, 79.0], [340.031006, 999.0], [341.03421, 51.0], [342.047699, 186.0], [386.037506, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 145.93 Da; putative annotation: N/A; putative formula: C3H-2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_E:scan:532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325156", "EXTRACTSCAN": "3617", "SCANS": "3617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3290000000-94055ea98a61a154f48f"}, "peaks": [[79.956703, 178.0], [80.9645, 223.0], [85.029297, 10.0], [96.959801, 11.0], [113.0242, 37.0], [131.038193, 10.0], [132.045502, 48.0], [136.899994, 66.0], [180.889603, 94.0], [189.996506, 15.0], [212.002304, 999.0], [213.0056, 55.0], [233.986099, 12.0], [322.09729, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 289.0955 Da; putative annotation: N/A; putative formula: C8H15N7O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_N:scan:512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325157", "EXTRACTSCAN": "3618", "SCANS": "3618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-58673e96a17d083702ea"}, "peaks": [[79.956703, 90.0], [80.9646, 120.0], [113.024597, 37.0], [123.045197, 17.0], [124.007401, 90.0], [132.045807, 13.0], [203.001495, 109.0], [212.002304, 999.0], [213.005295, 63.0], [213.998001, 67.0], [266.106903, 234.0], [288.09201, 13.0], [376.144897, 41.0], [501.158508, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spirodihydrobenzofuranlactam IV (delta mass: 1031.5114 Da; putative annotation: N/A; putative formula: C55H69N9O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1545.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_GE3_01_8226:scan:443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325158", "EXTRACTSCAN": "3619", "SCANS": "3619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000390000-f5b1417cee74015b9f4f"}, "peaks": [[384.219513, 32.0], [410.23291, 15.0], [426.262787, 14.0], [452.245605, 94.0], [453.247711, 16.0], [470.255005, 292.0], [471.258698, 60.0], [496.231598, 11.0], [514.245422, 999.0], [515.24823, 219.0], [516.250488, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spirodihydrobenzofuranlactam IV (delta mass: 772.6459 Da; putative annotation: N/A; putative formula: C44H89N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1286.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_GE3_01_8226:scan:449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325159", "EXTRACTSCAN": "3620", "SCANS": "3620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000490000-9deb22dfdba570d34716"}, "peaks": [[384.217987, 62.0], [410.233612, 32.0], [426.267395, 20.0], [452.243286, 118.0], [470.255615, 356.0], [471.260406, 42.0], [496.230286, 12.0], [514.244629, 999.0], [515.248291, 174.0], [516.259094, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 59.9552 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325160", "EXTRACTSCAN": "3621", "SCANS": "3621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-a046e1da24b50565fe4a"}, "peaks": [[51.579601, 11.0], [53.389301, 10.0], [59.013599, 61.0], [59.8466, 10.0], [65.837799, 12.0], [67.959702, 10.0], [71.013702, 72.0], [72.992996, 170.0], [80.326103, 13.0], [83.285599, 12.0], [85.029404, 37.0], [89.024399, 120.0], [90.875801, 12.0], [91.043404, 10.0], [92.060699, 16.0], [92.0653, 18.0], [101.0242, 71.0], [103.003601, 126.0], [113.0243, 197.0], [115.028801, 13.0], [118.969398, 27.0], [129.019302, 31.0], [131.034897, 122.0], [133.014404, 32.0], [136.304199, 14.0], [157.014099, 32.0], [163.024597, 14.0], [175.025101, 52.0], [193.035294, 999.0], [195.039993, 51.0], [195.619293, 14.0], [227.603195, 14.0], [252.991104, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 586.0814 Da; putative annotation: N/A; putative formula: C30H26N4O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325161", "EXTRACTSCAN": "3622", "SCANS": "3622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-7509000000-fa8be999f4bc4e0f45a6"}, "peaks": [[59.013802, 412.0], [61.881599, 75.0], [71.014, 387.0], [79.225899, 71.0], [89.024498, 238.0], [90.728203, 74.0], [92.670097, 68.0], [101.024696, 98.0], [102.770798, 67.0], [104.881897, 75.0], [113.024696, 139.0], [119.0354, 89.0], [125.684303, 71.0], [146.006699, 79.0], [179.050095, 401.0], [341.062012, 999.0], [363.0401, 569.0], [649.709106, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pantothenic acid (delta mass: 219.1111 Da; putative annotation: N/A; putative formula: C9H17NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:STD_MIX2_60stepped_1E5_Top5_1:scan:1697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325162", "EXTRACTSCAN": "3623", "SCANS": "3623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9260000000-3e15600df0788f21e5f0"}, "peaks": [[59.0131, 36.0], [59.013401, 42.0], [59.013599, 29.0], [71.012901, 42.0], [71.013199, 76.0], [71.013496, 104.0], [71.013702, 84.0], [71.014, 49.0], [71.049202, 33.0], [71.0495, 62.0], [71.049797, 90.0], [71.050102, 82.0], [71.0504, 50.0], [78.958702, 28.0], [78.959099, 25.0], [88.038803, 42.0], [88.0392, 167.0], [88.039597, 474.0], [88.040001, 801.0], [88.040398, 999.0], [88.040802, 750.0], [88.041199, 430.0], [88.041603, 141.0], [88.042, 42.0], [96.968803, 24.0], [96.9692, 39.0], [96.969704, 41.0], [96.9701, 28.0], [99.044098, 37.0], [99.044601, 71.0], [99.044998, 104.0], [99.045502, 94.0], [99.045998, 58.0], [99.046402, 25.0], [146.079803, 49.0], [146.080597, 151.0], [146.081406, 258.0], [146.082306, 332.0], [146.083099, 256.0], [146.084, 150.0], [146.084793, 51.0], [218.097, 24.0], [218.098495, 95.0], [218.100006, 325.0], [218.101593, 612.0], [218.103104, 883.0], [218.104599, 788.0], [218.106094, 488.0], [218.107697, 211.0], [218.109207, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pantothenic acid (delta mass: 337.1381 Da; putative annotation: N/A; putative formula: C14H27NO4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:STD_MIX2_60stepped_1E5_Top5_2:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325163", "EXTRACTSCAN": "3624", "SCANS": "3624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9250000000-325fb13bd920f44501ed"}, "peaks": [[59.013302, 36.0], [59.0135, 33.0], [71.013, 61.0], [71.013298, 100.0], [71.013603, 117.0], [71.013901, 83.0], [71.014099, 45.0], [71.049599, 41.0], [71.049896, 53.0], [71.050201, 40.0], [88.038597, 25.0], [88.039001, 72.0], [88.039299, 257.0], [88.039703, 577.0], [88.0401, 924.0], [88.040497, 999.0], [88.040901, 676.0], [88.041298, 350.0], [88.041702, 103.0], [88.042099, 30.0], [98.060204, 34.0], [98.060699, 58.0], [98.061203, 74.0], [98.0616, 55.0], [98.062103, 31.0], [99.044296, 45.0], [99.044701, 77.0], [99.045197, 100.0], [99.0457, 78.0], [99.046204, 45.0], [146.080002, 64.0], [146.080795, 162.0], [146.081696, 267.0], [146.082504, 314.0], [146.083405, 225.0], [146.084198, 124.0], [146.085007, 38.0], [170.044098, 56.0], [170.045197, 94.0], [170.046204, 113.0], [170.047302, 82.0], [170.048294, 46.0], [218.098801, 102.0], [218.100296, 336.0], [218.101807, 604.0], [218.103302, 831.0], [218.104904, 696.0], [218.1064, 420.0], [218.107895, 167.0], [218.109406, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 125.0147 Da; putative annotation: N/A; putative formula: C4H4N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1694_Ld1s_spleen_P79_1_20200815002410:scan:92", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325164", "EXTRACTSCAN": "3625", "SCANS": "3625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9203000000-0ee5e42fef3368ecd451"}, "peaks": [[69.8367, 48.0], [71.4981, 53.0], [75.711304, 50.0], [78.954803, 999.0], [93.774101, 60.0], [96.968597, 463.0], [98.654602, 52.0], [108.268898, 54.0], [124.006699, 104.0], [134.046295, 64.0], [155.906693, 55.0], [166.989807, 58.0], [167.178802, 54.0], [172.025208, 54.0], [194.892395, 60.0], [211.000793, 69.0], [346.055511, 644.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 135.9757 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_B:scan:1850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325165", "EXTRACTSCAN": "3626", "SCANS": "3626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190200000-71dd08fc9738df9e2a34"}, "peaks": [[61.987701, 38.0], [78.958504, 34.0], [92.927597, 47.0], [112.985603, 70.0], [152.995895, 12.0], [196.038406, 127.0], [214.049393, 22.0], [283.264587, 999.0], [284.26709, 90.0], [480.310089, 345.0], [481.310608, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 292.0557 Da; putative annotation: N/A; putative formula: C10H8N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_A:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325166", "EXTRACTSCAN": "3627", "SCANS": "3627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-023e47e01ccb0c61b429"}, "peaks": [[79.956596, 86.0], [80.9645, 127.0], [113.024002, 24.0], [132.045197, 26.0], [212.002304, 999.0], [213.005203, 46.0], [269.065491, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 391.1085 Da; putative annotation: N/A; putative formula: C21H18N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ga:scan:638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325167", "EXTRACTSCAN": "3628", "SCANS": "3628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-3920000000-6215ceb3be71546cd4d8"}, "peaks": [[51.234001, 14.0], [53.2033, 14.0], [53.7374, 13.0], [56.170799, 16.0], [59.0131, 32.0], [63.9618, 176.0], [71.013298, 132.0], [72.992599, 94.0], [79.956902, 106.0], [80.066597, 16.0], [84.045197, 247.0], [85.029297, 253.0], [85.337402, 15.0], [87.0084, 21.0], [89.024002, 26.0], [89.7696, 16.0], [94.387299, 16.0], [95.013901, 126.0], [96.913399, 18.0], [96.959702, 18.0], [113.024597, 999.0], [115.003403, 94.0], [115.010597, 142.0], [117.973701, 16.0], [121.029602, 671.0], [127.1521, 18.0], [129.020004, 20.0], [133.014496, 98.0], [137.006302, 25.0], [157.014496, 29.0], [160.040497, 29.0], [175.024902, 426.0], [177.0103, 857.0], [193.0504, 220.0], [194.054398, 95.0], [223.635696, 17.0], [245.013199, 38.0], [266.995209, 145.0], [267.997986, 21.0], [268.065002, 526.0], [273.008087, 107.0], [274.010803, 42.0], [275.005615, 22.0], [297.006195, 35.0], [297.062714, 193.0], [314.744904, 20.0], [364.566803, 22.0], [437.554901, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 204.0438 Da; putative annotation: N/A; putative formula: C12H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325168", "EXTRACTSCAN": "3629", "SCANS": "3629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5927000000-c0a88465e08af244430b"}, "peaks": [[57.033699, 41.0], [59.013, 36.0], [61.009399, 13.0], [71.013199, 47.0], [75.008102, 244.0], [78.958504, 111.0], [83.013298, 13.0], [85.009804, 13.0], [85.028999, 100.0], [87.008301, 63.0], [89.023903, 20.0], [96.959801, 63.0], [96.969299, 63.0], [97.029297, 27.0], [99.008499, 97.0], [100.011902, 14.0], [101.004997, 28.0], [101.0243, 13.0], [110.9851, 24.0], [111.008698, 69.0], [113.0243, 30.0], [115.020699, 51.0], [123.008698, 12.0], [129.019302, 292.0], [130.022705, 23.0], [141.019196, 47.0], [143.015503, 62.0], [157.031296, 21.0], [159.0298, 131.0], [165.040497, 24.0], [173.026093, 17.0], [175.042297, 20.0], [177.040604, 26.0], [185.026505, 36.0], [189.040298, 25.0], [191.056305, 18.0], [195.050903, 453.0], [196.054703, 36.0], [202.040695, 17.0], [203.036804, 112.0], [207.068604, 18.0], [220.051102, 29.0], [221.047302, 228.0], [221.0569, 16.0], [222.051193, 20.0], [279.052887, 21.0], [284.124786, 23.0], [300.048889, 61.0], [398.098511, 103.0], [399.095215, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cianidanol CollisionEnergy:205060 (delta mass: 289.0664 Da; putative annotation: N/A; putative formula: C9H15N5O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:1733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325169", "EXTRACTSCAN": "3630", "SCANS": "3630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-2940000000-5ba98f7c053659386f77"}, "peaks": [[57.034599, 111.0], [69.034698, 84.0], [80.026802, 26.0], [81.034698, 115.0], [83.014, 164.0], [93.034698, 102.0], [95.013901, 31.0], [95.050301, 138.0], [97.029602, 215.0], [105.034698, 21.0], [108.021797, 85.0], [109.029602, 755.0], [117.034698, 27.0], [121.029602, 109.0], [122.037498, 114.0], [123.045303, 562.0], [125.024498, 333.0], [135.045303, 64.0], [137.024506, 276.0], [138.032593, 24.0], [139.040207, 96.0], [145.029495, 42.0], [146.037598, 31.0], [149.024506, 91.0], [150.032394, 47.0], [151.040207, 187.0], [159.045303, 95.0], [160.053207, 37.0], [161.024597, 27.0], [161.060898, 84.0], [162.032303, 32.0], [163.040298, 29.0], [164.011795, 65.0], [165.019501, 82.0], [167.035202, 33.0], [173.060806, 43.0], [175.040298, 42.0], [175.076508, 38.0], [179.035202, 130.0], [185.060806, 24.0], [187.040298, 84.0], [188.048004, 62.0], [201.056, 22.0], [202.063797, 37.0], [203.071701, 201.0], [205.050797, 161.0], [221.082199, 48.0], [227.071594, 30.0], [245.082108, 471.0], [289.072205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 258.1839 Da; putative annotation: N/A; putative formula: C15H30O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_4NEG:scan:5573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325170", "EXTRACTSCAN": "3631", "SCANS": "3631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910100000-c47173b1cb0d45540f27"}, "peaks": [[71.013802, 51.0], [72.992798, 33.0], [75.008499, 14.0], [78.958603, 16.0], [85.029503, 315.0], [89.0242, 22.0], [95.010902, 13.0], [95.013802, 146.0], [96.959801, 12.0], [99.008499, 14.0], [101.0243, 15.0], [103.003601, 17.0], [113.024399, 999.0], [115.0037, 14.0], [131.034607, 30.0], [133.014297, 48.0], [152.996094, 44.0], [157.013901, 18.0], [173.474792, 20.0], [175.024902, 285.0], [193.035904, 14.0], [195.175797, 133.0], [213.185593, 10.0], [257.176514, 238.0], [387.217285, 34.0], [433.208191, 83.0], [433.259613, 36.0], [433.295288, 23.0], [433.325195, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 646.3682 Da; putative annotation: N/A; putative formula: C36H54O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325171", "EXTRACTSCAN": "3632", "SCANS": "3632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9601000000-fd2753c2fe998a070783"}, "peaks": [[59.013802, 326.0], [69.034599, 35.0], [71.013901, 443.0], [72.017303, 35.0], [72.993202, 483.0], [73.029701, 106.0], [73.5718, 24.0], [73.996597, 41.0], [74.997398, 36.0], [75.008904, 425.0], [80.960701, 23.0], [83.014, 36.0], [85.029701, 582.0], [86.032898, 55.0], [87.008904, 121.0], [87.033798, 28.0], [89.024498, 154.0], [95.014, 126.0], [99.008904, 236.0], [100.012299, 53.0], [101.024498, 78.0], [103.003899, 187.0], [113.020103, 38.0], [113.024597, 999.0], [114.027901, 187.0], [115.0037, 68.0], [115.028801, 54.0], [117.0196, 65.0], [120.790398, 23.0], [127.098396, 29.0], [129.019196, 26.0], [131.035202, 94.0], [133.014694, 32.0], [157.015106, 29.0], [175.025406, 169.0], [176.029007, 40.0], [193.035904, 299.0], [194.038803, 68.0], [195.040207, 34.0], [214.593597, 24.0], [214.661301, 143.0], [214.6745, 73.0], [270.98819, 22.0], [304.128296, 90.0], [351.057404, 179.0], [352.061493, 141.0], [353.062897, 56.0], [760.155884, 23.0], [838.402527, 27.0], [839.403687, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 629.87 Da; putative annotation: N/A; putative formula: C13H27N2OP13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.905000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325172", "EXTRACTSCAN": "3633", "SCANS": "3633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9600000000-53b055b1fcd6ee39ce6c"}, "peaks": [[57.0345, 52.0], [59.013802, 312.0], [60.017101, 22.0], [64.861702, 15.0], [68.998398, 16.0], [69.034599, 19.0], [71.014, 545.0], [72.017303, 41.0], [72.990898, 17.0], [72.993202, 457.0], [73.029602, 89.0], [73.996498, 21.0], [75.008904, 471.0], [76.012299, 26.0], [83.014, 50.0], [85.029602, 535.0], [86.032997, 67.0], [87.008904, 146.0], [89.024597, 133.0], [90.027802, 14.0], [91.379501, 12.0], [95.014, 110.0], [99.008904, 251.0], [100.012299, 21.0], [100.880501, 13.0], [101.024597, 92.0], [102.027901, 13.0], [103.003899, 177.0], [111.009003, 19.0], [113.024597, 999.0], [113.028, 19.0], [114.027901, 136.0], [115.003799, 78.0], [117.019501, 77.0], [129.019608, 49.0], [131.035294, 75.0], [132.038406, 15.0], [133.014496, 38.0], [157.014694, 49.0], [175.025101, 123.0], [176.028503, 25.0], [193.035797, 289.0], [194.0392, 46.0], [235.0466, 23.0], [289.057709, 14.0], [304.132385, 49.0], [351.057709, 176.0], [352.060913, 71.0], [353.060791, 14.0], [822.404724, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 172.0179 Da; putative annotation: N/A; putative formula: C3H4N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC1-0803-NEG:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325173", "EXTRACTSCAN": "3634", "SCANS": "3634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2190000000-25e58f868c96f566b401"}, "peaks": [[78.959801, 31.0], [96.970802, 254.0], [138.983795, 33.0], [168.993301, 51.0], [171.017395, 11.0], [199.004593, 55.0], [223.004898, 26.0], [241.012207, 20.0], [259.027588, 999.0], [273.035004, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_61RM_BESC-845-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run871:scan:1078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325174", "EXTRACTSCAN": "3635", "SCANS": "3635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldl-0529000000-24cf5a4b4ff3d84b5f90"}, "peaks": [[108.021797, 69.0], [109.029602, 34.0], [141.982803, 566.0], [142.985504, 11.0], [142.990601, 144.0], [152.005997, 12.0], [152.011597, 158.0], [153.019394, 87.0], [165.019699, 13.0], [173.499695, 20.0], [185.001205, 27.0], [197.001495, 15.0], [202.078796, 362.0], [202.095901, 68.0], [202.100601, 48.0], [282.989288, 18.0], [305.04361, 919.0], [305.061798, 10.0], [305.124603, 17.0], [315.072388, 999.0], [315.09021, 13.0], [351.047791, 24.0], [351.129303, 26.0], [351.14859, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 642.3546 Da; putative annotation: N/A; putative formula: C44H52P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325175", "EXTRACTSCAN": "3636", "SCANS": "3636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mu-9801000000-3d39a227039de710c8cf"}, "peaks": [[59.012798, 280.0], [60.075001, 27.0], [69.214401, 24.0], [71.012802, 470.0], [72.992104, 420.0], [73.028503, 108.0], [73.804703, 24.0], [75.007698, 372.0], [82.518799, 27.0], [82.521202, 29.0], [82.656799, 24.0], [83.012901, 37.0], [84.684998, 24.0], [85.028503, 526.0], [87.007797, 114.0], [89.023499, 98.0], [95.012802, 131.0], [99.007797, 218.0], [101.023598, 98.0], [103.002602, 144.0], [103.077301, 29.0], [104.952698, 25.0], [112.984802, 82.0], [113.023499, 999.0], [114.0271, 22.0], [115.002701, 83.0], [116.364601, 33.0], [117.018501, 44.0], [129.018906, 58.0], [131.034195, 111.0], [133.013306, 44.0], [134.134094, 25.0], [150.022995, 22.0], [151.987198, 33.0], [157.014099, 52.0], [163.022995, 23.0], [175.024399, 214.0], [176.269104, 30.0], [193.035095, 504.0], [235.046402, 77.0], [289.056702, 44.0], [303.496185, 29.0], [303.515686, 34.0], [303.549103, 24.0], [351.05719, 452.0], [446.655304, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 29.0687 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0174_1:scan:602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325176", "EXTRACTSCAN": "3637", "SCANS": "3637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-2900000000-610b74c4324a71df4bd9"}, "peaks": [[50.242802, 14.0], [55.913101, 17.0], [58.9902, 13.0], [61.811199, 14.0], [61.987, 21.0], [72.972, 23.0], [72.974098, 354.0], [76.956299, 14.0], [77.130501, 16.0], [85.028099, 16.0], [87.002197, 32.0], [90.757401, 16.0], [98.023201, 19.0], [99.985001, 30.0], [109.064499, 65.0], [119.454697, 15.0], [124.890099, 129.0], [126.091301, 21.0], [126.8797, 90.0], [127.075302, 999.0], [128.033905, 24.0], [128.0784, 52.0], [141.995804, 295.0], [144.044098, 18.0], [146.492996, 17.0], [170.987106, 23.0], [171.018906, 39.0], [171.065506, 281.0], [171.1017, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 137.0487 Da; putative annotation: N/A; putative formula: C7H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF106_NEG:scan:1932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325177", "EXTRACTSCAN": "3638", "SCANS": "3638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3907000000-c6b18240e78731dbcbce"}, "peaks": [[71.013199, 24.0], [75.008202, 36.0], [85.0289, 219.0], [87.008202, 26.0], [95.013298, 96.0], [99.008202, 93.0], [103.003197, 29.0], [113.023697, 581.0], [115.002899, 17.0], [117.0187, 41.0], [129.018799, 37.0], [135.029297, 30.0], [136.032501, 11.0], [150.055206, 339.0], [157.013702, 10.0], [175.023895, 167.0], [326.0867, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde (delta mass: 402.1573 Da; putative annotation: N/A; putative formula: C16H26N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A5_RA5_01_2967:scan:533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325178", "EXTRACTSCAN": "3639", "SCANS": "3639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0010900000-75dd7d01002bd5ef6c06"}, "peaks": [[146.035599, 11.0], [202.064896, 17.0], [209.001602, 43.0], [222.011307, 14.0], [228.081604, 12.0], [235.020905, 17.0], [237.072601, 12.0], [238.040695, 26.0], [263.066986, 13.0], [264.05661, 64.0], [319.111115, 55.0], [329.097504, 13.0], [365.181488, 15.0], [401.153107, 999.0], [402.157715, 89.0], [416.004395, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 57.9586 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:1983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325179", "EXTRACTSCAN": "3640", "SCANS": "3640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054n-2930000000-1ec082ecdcb380e02b5d"}, "peaks": [[51.740799, 67.0], [59.860699, 65.0], [60.7901, 91.0], [63.922298, 77.0], [71.551102, 79.0], [72.044098, 170.0], [85.159897, 70.0], [86.715797, 75.0], [98.034599, 154.0], [127.049896, 798.0], [140.045303, 609.0], [144.046005, 99.0], [154.061203, 411.0], [197.067505, 954.0], [198.896606, 86.0], [254.984695, 94.0], [255.233002, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325180", "EXTRACTSCAN": "3641", "SCANS": "3641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6972200000-8ccfe8baaa2a99bb498a"}, "peaks": [[50.881699, 12.0], [54.5868, 11.0], [55.072201, 12.0], [59.0135, 125.0], [59.349098, 11.0], [71.013802, 87.0], [72.992699, 12.0], [73.029297, 93.0], [75.008698, 414.0], [76.655602, 11.0], [83.013901, 30.0], [86.422798, 12.0], [89.024399, 149.0], [92.061996, 26.0], [97.029404, 118.0], [101.0243, 492.0], [103.040001, 23.0], [105.784401, 14.0], [113.024498, 31.0], [113.585197, 13.0], [115.040001, 21.0], [119.034698, 109.0], [124.605103, 12.0], [125.023499, 19.0], [143.035095, 81.0], [145.040207, 14.0], [145.051102, 41.0], [155.2845, 13.0], [161.045502, 366.0], [163.061401, 186.0], [193.035904, 16.0], [205.071899, 999.0], [247.082199, 209.0], [283.024109, 14.0], [309.866211, 14.0], [315.506104, 15.0], [325.114197, 141.0], [367.124512, 168.0], [409.13559, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 228.1527 Da; putative annotation: N/A; putative formula: C9H20N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C1:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325181", "EXTRACTSCAN": "3642", "SCANS": "3642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9800000000-a17cc9626b417a0abac5"}, "peaks": [[51.2645, 14.0], [58.3088, 15.0], [59.013199, 472.0], [59.016102, 29.0], [61.693401, 17.0], [68.030701, 18.0], [68.746399, 15.0], [71.013298, 417.0], [71.646797, 15.0], [73.029198, 22.0], [75.309097, 17.0], [77.657303, 15.0], [83.557602, 16.0], [85.029404, 42.0], [87.008598, 58.0], [89.0242, 999.0], [92.287697, 18.0], [92.682404, 18.0], [95.013802, 22.0], [101.0243, 297.0], [110.575798, 17.0], [113.024498, 285.0], [113.031403, 18.0], [116.613297, 16.0], [116.633904, 20.0], [119.035103, 355.0], [119.043198, 25.0], [131.0354, 65.0], [143.034897, 103.0], [149.0457, 32.0], [152.012299, 39.0], [161.045105, 119.0], [163.5047, 18.0], [166.027603, 25.0], [167.035095, 42.0], [168.826904, 20.0], [179.035706, 49.0], [179.056198, 447.0], [181.050797, 32.0], [194.742599, 17.0], [195.066895, 42.0], [213.221298, 16.0], [217.281494, 17.0], [227.597702, 18.0], [234.564301, 20.0], [245.139694, 89.0], [373.448914, 19.0], [387.205688, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 198.0537 Da; putative annotation: N/A; putative formula: C10H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_B_Sept_m4:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325182", "EXTRACTSCAN": "3643", "SCANS": "3643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9500000000-8a5b7b936575bc8d5d5a"}, "peaks": [[50.090801, 27.0], [50.0993, 28.0], [55.014099, 28.0], [57.029499, 149.0], [59.008701, 79.0], [71.008598, 67.0], [71.3545, 69.0], [73.035698, 64.0], [74.0196, 40.0], [78.955002, 378.0], [79.814499, 37.0], [79.953102, 127.0], [80.961601, 75.0], [85.0261, 999.0], [87.006401, 43.0], [88.037697, 72.0], [89.021599, 297.0], [96.959, 123.0], [96.968697, 207.0], [98.023399, 27.0], [98.060204, 63.0], [101.024002, 36.0], [102.054901, 43.0], [110.984299, 31.0], [111.007004, 46.0], [124.0065, 219.0], [124.040001, 38.0], [127.050797, 38.0], [128.0345, 436.0], [129.018494, 43.0], [130.061203, 34.0], [130.0867, 55.0], [143.118103, 48.0], [146.045303, 55.0], [146.779602, 29.0], [147.028702, 50.0], [157.010803, 58.0], [170.045303, 56.0], [173.1922, 36.0], [174.955093, 60.0], [187.107803, 35.0], [191.020294, 260.0], [209.029404, 72.0], [218.103302, 52.0], [227.103699, 37.0], [239.722397, 30.0], [326.899109, 33.0], [387.189087, 51.0], [387.235809, 42.0], [388.181305, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 375.1316 Da; putative annotation: N/A; putative formula: C14H26N5OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_B10:scan:710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325183", "EXTRACTSCAN": "3644", "SCANS": "3644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9614000000-d80885eabf02af4c2c0b"}, "peaks": [[59.0131, 409.0], [63.559399, 57.0], [71.0131, 419.0], [81.219299, 63.0], [89.024002, 999.0], [93.667297, 55.0], [101.024101, 322.0], [106.058197, 59.0], [113.0243, 244.0], [119.035004, 287.0], [161.046005, 88.0], [173.843506, 74.0], [179.056396, 270.0], [271.062012, 157.0], [286.084808, 250.0], [300.101013, 204.0], [301.108307, 627.0], [331.119598, 212.0], [484.341187, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 12,13-Dihydroxy-9Z-octadecenoic acid (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_H7:scan:1689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325184", "EXTRACTSCAN": "3645", "SCANS": "3645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2938000000-04c74677de9940906095"}, "peaks": [[58.005402, 40.0], [59.013199, 187.0], [62.146801, 16.0], [87.308899, 16.0], [95.690002, 17.0], [97.065804, 23.0], [99.081398, 143.0], [106.681999, 15.0], [111.0811, 18.0], [125.097298, 30.0], [125.2836, 20.0], [127.076698, 41.0], [128.815094, 16.0], [129.092102, 323.0], [136.824997, 15.0], [138.231705, 16.0], [171.102997, 38.0], [181.1241, 22.0], [183.139206, 694.0], [195.139404, 91.0], [201.113205, 118.0], [222.223801, 18.0], [252.703506, 17.0], [277.218109, 98.0], [279.234009, 32.0], [295.2276, 306.0], [313.238586, 999.0], [317.605408, 22.0], [323.223114, 24.0], [341.200195, 34.0], [341.275299, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Purifolin (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_3:scan:1273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325185", "EXTRACTSCAN": "3646", "SCANS": "3646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0009010000-ca94f73bfe5697d6796e"}, "peaks": [[69.467003, 29.0], [80.941498, 35.0], [82.916496, 31.0], [156.360107, 34.0], [174.955307, 48.0], [178.375595, 31.0], [181.012894, 98.0], [184.548904, 32.0], [209.008698, 59.0], [254.605392, 37.0], [273.077301, 46.0], [313.037598, 46.0], [315.014587, 368.0], [316.022491, 182.0], [330.037811, 199.0], [331.046387, 276.0], [357.024994, 144.0], [372.048615, 878.0], [372.093903, 60.0], [373.056396, 999.0], [463.701691, 35.0], [477.104004, 104.0], [519.115417, 550.0], [576.182922, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 310.1646 Da; putative annotation: N/A; putative formula: C15H26N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC05_Hilic_neg:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325186", "EXTRACTSCAN": "3647", "SCANS": "3647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0951000000-36491558ea0878815dcd"}, "peaks": [[61.988998, 58.0], [96.955299, 72.0], [113.070198, 156.0], [114.054901, 52.0], [141.057205, 29.0], [141.065506, 58.0], [144.071396, 117.0], [153.065399, 121.0], [155.085297, 152.0], [166.052795, 205.0], [167.054306, 63.0], [167.116898, 95.0], [169.100204, 127.0], [169.138306, 413.0], [170.095993, 430.0], [171.076996, 32.0], [171.105392, 64.0], [183.008408, 99.0], [184.108795, 99.0], [195.108505, 102.0], [195.121597, 119.0], [212.073502, 36.0], [212.136902, 178.0], [213.122894, 999.0], [223.106506, 73.0], [226.154297, 312.0], [252.128494, 39.0], [297.161804, 42.0], [309.1745, 43.0], [325.217194, 44.0], [325.234894, 132.0], [340.975708, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325187", "EXTRACTSCAN": "3648", "SCANS": "3648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0590000000-a6f2cb9a459751c7a6fd"}, "peaks": [[133.015701, 42.0], [150.042099, 596.0], [150.053101, 11.0], [202.078796, 109.0], [202.095901, 25.0], [202.100494, 15.0], [282.084503, 999.0], [282.100311, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 286.028 Da; putative annotation: N/A; putative formula: C8H15O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325188", "EXTRACTSCAN": "3649", "SCANS": "3649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-5900200000-1ec6bc91eff7429aefd8"}, "peaks": [[56.448101, 15.0], [57.033298, 21.0], [58.3186, 16.0], [59.012501, 49.0], [60.3433, 14.0], [61.5868, 15.0], [61.9869, 59.0], [68.771301, 18.0], [71.012398, 49.0], [72.991798, 19.0], [75.007301, 418.0], [85.028, 41.0], [87.007202, 99.0], [89.023102, 37.0], [96.4813, 18.0], [99.007401, 62.0], [105.018097, 23.0], [113.154503, 16.0], [120.653099, 16.0], [129.018097, 248.0], [130.871597, 15.0], [135.028702, 17.0], [159.029205, 29.0], [165.039703, 167.0], [177.039597, 33.0], [191.945801, 28.0], [195.0504, 999.0], [196.053406, 72.0], [263.037811, 22.0], [303.955902, 17.0], [413.091492, 405.0], [414.096985, 54.0], [435.065887, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:5 (delta mass: 246.0017 Da; putative annotation: N/A; putative formula: C11H7N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1010.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:13274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325189", "EXTRACTSCAN": "3650", "SCANS": "3650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0359000400-b35919701069b11680ec"}, "peaks": [[72.983398, 10.0], [78.957497, 65.0], [140.009995, 72.0], [141.014999, 258.0], [196.036194, 56.0], [205.194504, 16.0], [259.241394, 80.0], [281.246399, 545.0], [282.249786, 24.0], [303.230804, 999.0], [304.23349, 49.0], [478.290314, 62.0], [764.518677, 430.0], [765.517029, 44.0], [846.522888, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 308.2114 Da; putative annotation: N/A; putative formula: C18H24N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:11397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325190", "EXTRACTSCAN": "3651", "SCANS": "3651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1790000000-9cde0b80597f767689c5"}, "peaks": [[59.012402, 23.0], [62.059101, 10.0], [70.028297, 54.0], [71.012497, 13.0], [71.048599, 34.0], [78.957397, 48.0], [85.028, 13.0], [87.054703, 39.0], [93.069099, 15.0], [95.297302, 11.0], [113.033997, 30.0], [121.028, 56.0], [122.402397, 12.0], [125.095497, 42.0], [128.070404, 24.0], [130.031494, 147.0], [133.100601, 11.0], [141.014496, 15.0], [146.080399, 735.0], [147.057907, 75.0], [152.9944, 73.0], [157.098694, 11.0], [171.100998, 57.0], [187.095596, 35.0], [203.029495, 17.0], [217.117599, 267.0], [217.141098, 17.0], [219.686905, 17.0], [255.2314, 77.0], [259.112213, 16.0], [269.247406, 16.0], [277.120789, 999.0], [277.213013, 22.0], [278.12439, 30.0], [281.220703, 12.0], [322.927887, 11.0], [325.216003, 34.0], [585.315308, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 28.0133 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_H6:scan:1138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325191", "EXTRACTSCAN": "3652", "SCANS": "3652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-40ec5032abf31e8722e3"}, "peaks": [[57.033901, 46.0], [59.0131, 19.0], [93.044998, 138.0], [93.5466, 11.0], [97.029602, 11.0], [97.065804, 130.0], [123.081596, 55.0], [125.097198, 999.0], [126.1007, 80.0], [143.108002, 11.0], [153.0923, 17.0], [153.128693, 10.0], [169.087601, 15.0], [171.103195, 15.0], [187.097702, 380.0], [188.100204, 30.0], [215.110703, 13.0], [215.130295, 18.0], [215.164795, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 186.0161 Da; putative annotation: N/A; putative formula: C7H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325192", "EXTRACTSCAN": "3653", "SCANS": "3653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r6-4900000000-43860e28271ec3fff26c"}, "peaks": [[52.931, 26.0], [53.868698, 25.0], [59.013901, 51.0], [60.4118, 21.0], [67.018898, 115.0], [69.034599, 149.0], [71.013603, 32.0], [74.827904, 26.0], [78.959099, 77.0], [79.018997, 42.0], [85.029602, 218.0], [87.008698, 74.0], [91.461098, 40.0], [93.034599, 238.0], [95.014, 508.0], [96.970001, 28.0], [97.029602, 192.0], [111.044701, 34.0], [123.008904, 835.0], [125.0243, 164.0], [125.170197, 28.0], [127.040199, 38.0], [141.019302, 154.0], [142.6772, 31.0], [166.998703, 999.0], [169.014496, 129.0], [173.045807, 60.0], [191.056396, 945.0], [236.550995, 38.0], [341.052185, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Malic acid - 40.0 eV (delta mass: 119.9585 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325193", "EXTRACTSCAN": "3654", "SCANS": "3654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00si-5900000000-dfd2e73e0a86ed86a692"}, "peaks": [[59.013699, 18.0], [71.013802, 489.0], [72.993103, 160.0], [74.990898, 16.0], [78.959099, 82.0], [79.957397, 17.0], [87.008698, 12.0], [89.024399, 71.0], [91.460999, 24.0], [96.960098, 283.0], [114.951599, 28.0], [114.9916, 13.0], [115.003601, 749.0], [126.428902, 11.0], [133.006302, 11.0], [133.014206, 999.0], [188.606201, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-diphosphate (delta mass: 789.3394 Da; putative annotation: N/A; putative formula: C38H43N15O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1192.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325194", "EXTRACTSCAN": "3655", "SCANS": "3655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0201900000-9bf461b198c84747c2a8"}, "peaks": [[111.016701, 44.0], [111.017799, 74.0], [111.018898, 90.0], [111.019997, 65.0], [111.021103, 36.0], [158.919006, 20.0], [158.920898, 54.0], [158.922806, 89.0], [158.924698, 105.0], [158.926605, 74.0], [158.928497, 40.0], [272.9534, 27.0], [272.957703, 33.0], [272.962006, 24.0], [305.005402, 21.0], [305.010498, 44.0], [305.015503, 69.0], [305.020599, 69.0], [305.025604, 44.0], [305.030701, 21.0], [384.967987, 34.0], [384.975189, 65.0], [384.982391, 95.0], [384.989502, 86.0], [384.996704, 53.0], [385.003906, 23.0], [402.963287, 36.0], [402.971008, 130.0], [402.978699, 413.0], [402.986389, 735.0], [402.993988, 999.0], [403.001709, 821.0], [403.009399, 490.0], [403.01709, 183.0], [403.024689, 51.0], [403.03241, 19.0], [770.293823, 23.0], [770.314087, 30.0], [770.334412, 24.0], [868.236877, 18.0], [868.261108, 38.0], [868.2854, 59.0], [868.309692, 57.0], [868.333923, 36.0], [1192.2229, 24.0], [1192.261841, 64.0], [1192.301025, 107.0], [1192.339966, 130.0], [1192.37915, 96.0], [1192.418091, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:10237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325195", "EXTRACTSCAN": "3656", "SCANS": "3656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0149000000-3a3cf4a12c81cd9191b7"}, "peaks": [[83.049797, 14.0], [109.029503, 125.0], [121.029404, 42.0], [169.014206, 11.0], [189.091995, 37.0], [207.102493, 459.0], [208.105804, 65.0], [219.102402, 32.0], [295.13269, 27.0], [329.139191, 999.0], [330.142487, 249.0], [331.144897, 16.0], [491.191711, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 44.9619 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325196", "EXTRACTSCAN": "3657", "SCANS": "3657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-b350e454d904d2e450ee"}, "peaks": [[82.959999, 104.0], [85.028397, 12.0], [89.023598, 43.0], [101.023697, 67.0], [113.023499, 10.0], [119.034302, 18.0], [139.111801, 14.0], [163.060394, 57.0], [181.071106, 999.0], [199.022995, 91.0], [225.995895, 26.0], [226.011993, 53.0], [226.037796, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 328.4011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:2299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325197", "EXTRACTSCAN": "3658", "SCANS": "3658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5669000000-56b7c74f2a9edd871850"}, "peaks": [[51.710602, 21.0], [59.012501, 262.0], [61.9869, 81.0], [71.012398, 72.0], [89.022903, 116.0], [90.513702, 21.0], [91.020599, 361.0], [97.7145, 45.0], [101.023003, 122.0], [113.022797, 40.0], [115.038696, 29.0], [117.032799, 23.0], [119.033501, 130.0], [125.438797, 20.0], [131.0336, 24.0], [134.647003, 23.0], [143.034103, 46.0], [152.994293, 97.0], [161.044907, 47.0], [165.039703, 147.0], [179.054504, 286.0], [213.059006, 57.0], [223.028397, 41.0], [255.232101, 138.0], [256.236603, 30.0], [262.746185, 21.0], [265.14801, 20.0], [267.232391, 23.0], [279.232208, 43.0], [281.247894, 86.0], [283.111511, 22.0], [283.263306, 420.0], [284.267609, 242.0], [293.179413, 35.0], [303.232086, 30.0], [325.18399, 86.0], [326.1875, 22.0], [327.232086, 25.0], [331.263885, 31.0], [332.266907, 27.0], [339.19809, 102.0], [340.201813, 24.0], [341.10849, 999.0], [361.179199, 24.0], [363.092499, 148.0], [415.765015, 21.0], [445.092896, 98.0], [527.096008, 82.0], [661.831299, 24.0], [669.068726, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 227.1687 Da; putative annotation: N/A; putative formula: C16H21N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_62_12:scan:4301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325198", "EXTRACTSCAN": "3659", "SCANS": "3659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-6900000000-081b6da305b0575aed11"}, "peaks": [[51.149399, 42.0], [59.012501, 408.0], [60.569401, 34.0], [63.604801, 32.0], [64.432602, 38.0], [66.7276, 35.0], [66.910103, 440.0], [71.012398, 340.0], [85.294998, 37.0], [89.023102, 819.0], [95.932999, 48.0], [97.028397, 63.0], [97.9291, 204.0], [98.936897, 64.0], [99.447098, 36.0], [100.0392, 621.0], [101.023201, 290.0], [113.023201, 217.0], [119.033997, 212.0], [124.039497, 72.0], [128.0345, 999.0], [131.033905, 75.0], [142.050201, 261.0], [143.034103, 68.0], [153.177002, 39.0], [155.126099, 39.0], [157.371994, 40.0], [161.044907, 76.0], [165.164597, 43.0], [170.045303, 160.0], [176.775208, 33.0], [179.055801, 550.0], [184.860901, 38.0], [188.055603, 65.0], [221.066605, 59.0], [221.2379, 47.0], [280.263794, 174.0], [298.118103, 50.0], [327.307312, 35.0], [398.382385, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 363.0871 Da; putative annotation: N/A; putative formula: C17H18NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "704.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_36_HILICneg:scan:14273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325199", "EXTRACTSCAN": "3660", "SCANS": "3660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4913020000-ec01340fc923c36969bd"}, "peaks": [[59.014, 300.0], [71.014198, 427.0], [73.029602, 292.0], [89.024597, 290.0], [97.0299, 201.0], [101.024803, 463.0], [113.024399, 173.0], [119.036598, 137.0], [143.036499, 137.0], [150.580399, 108.0], [161.045898, 999.0], [162.050095, 332.0], [179.057098, 286.0], [180.058395, 154.0], [221.066406, 373.0], [222.071106, 184.0], [341.109985, 218.0], [342.116089, 296.0], [383.119995, 220.0], [384.126495, 319.0], [546.17981, 539.0], [588.185425, 297.0], [704.207886, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 637.5658 Da; putative annotation: N/A; putative formula: C40H71N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "816.622000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:11471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325200", "EXTRACTSCAN": "3661", "SCANS": "3661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000300-5ffdaa927b30d2751c49"}, "peaks": [[59.012501, 964.0], [65.042099, 161.0], [68.024101, 144.0], [68.458099, 147.0], [70.331299, 526.0], [71.012398, 412.0], [79.255699, 152.0], [87.108902, 185.0], [89.023102, 477.0], [96.775703, 153.0], [96.781197, 224.0], [101.023003, 308.0], [103.836304, 153.0], [113.0233, 199.0], [115.919403, 170.0], [179.055405, 203.0], [189.095703, 184.0], [251.393402, 174.0], [281.283508, 208.0], [491.956909, 169.0], [590.545898, 273.0], [757.137573, 185.0], [770.618896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 371.0861 Da; putative annotation: N/A; putative formula: C16H21NO5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_158NEG:scan:3342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325201", "EXTRACTSCAN": "3662", "SCANS": "3662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-4ab1159406e0f76225bc"}, "peaks": [[63.7099, 13.0], [71.227798, 11.0], [75.932404, 11.0], [79.957603, 47.0], [80.965698, 79.0], [100.934303, 13.0], [109.799797, 11.0], [132.046295, 37.0], [212.003906, 999.0], [273.845398, 11.0], [326.532196, 12.0], [329.537506, 11.0], [367.75119, 10.0], [407.149811, 11.0], [466.624786, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 196.1466 Da; putative annotation: N/A; putative formula: C12H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325202", "EXTRACTSCAN": "3663", "SCANS": "3663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2924000000-f3c75c58ff035ff193c7"}, "peaks": [[57.0336, 51.0], [58.028801, 27.0], [59.012901, 61.0], [72.008301, 44.0], [72.992203, 50.0], [73.028503, 64.0], [80.964104, 22.0], [83.049202, 26.0], [85.028603, 37.0], [86.060204, 36.0], [87.007797, 26.0], [96.044197, 25.0], [96.959396, 20.0], [111.044197, 27.0], [112.984703, 23.0], [113.096497, 39.0], [123.080299, 32.0], [126.055496, 22.0], [143.106903, 37.0], [147.044296, 204.0], [157.122803, 51.0], [164.071106, 999.0], [165.074493, 107.0], [171.138306, 147.0], [194.1548, 46.0], [210.149399, 88.0], [224.423599, 22.0], [230.175995, 62.0], [231.177002, 29.0], [247.1707, 46.0], [256.984589, 33.0], [259.134308, 24.0], [266.985809, 21.0], [273.185211, 35.0], [277.180511, 74.0], [290.183411, 25.0], [290.986603, 26.0], [291.197205, 43.0], [307.097198, 23.0], [307.191315, 30.0], [317.174103, 33.0], [317.213898, 30.0], [318.980286, 26.0], [319.191193, 113.0], [333.208008, 55.0], [335.186401, 42.0], [335.224396, 40.0], [337.200714, 27.0], [351.217987, 20.0], [378.230804, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 647.6263 Da; putative annotation: N/A; putative formula: C43H77N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "924.771000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_C_1_NEG_C18:scan:10701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325203", "EXTRACTSCAN": "3664", "SCANS": "3664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0950000000-b3cf51e39d0b59e271a9"}, "peaks": [[50.472198, 36.0], [63.6469, 38.0], [103.842903, 42.0], [107.050102, 52.0], [116.928497, 46.0], [121.029404, 201.0], [127.112801, 363.0], [134.037292, 749.0], [135.0457, 58.0], [135.858795, 53.0], [142.074005, 42.0], [147.009598, 58.0], [233.155106, 86.0], [277.145386, 999.0], [600.523499, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 88.9696 Da; putative annotation: N/A; putative formula: HN3O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_6_Col_FR_0h_5ul_ddms2:scan:1897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325204", "EXTRACTSCAN": "3665", "SCANS": "3665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9100000000-9db49cd061ab168d26c0"}, "peaks": [[55.018002, 11.0], [57.0336, 11.0], [58.0051, 32.0], [59.012901, 999.0], [61.9874, 724.0], [62.984402, 59.0], [62.9916, 17.0], [71.012901, 553.0], [72.992203, 34.0], [73.028503, 13.0], [83.012901, 16.0], [84.989799, 167.0], [85.028603, 60.0], [87.007896, 38.0], [89.023499, 252.0], [90.9972, 28.0], [95.012901, 22.0], [99.008003, 10.0], [101.023499, 86.0], [106.040298, 12.0], [113.023598, 72.0], [119.034203, 36.0], [122.958504, 49.0], [133.049805, 12.0], [134.987198, 56.0], [135.044296, 12.0], [150.953506, 86.0], [161.044907, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 308.0741 Da; putative annotation: N/A; putative formula: C9H12N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:3700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325205", "EXTRACTSCAN": "3666", "SCANS": "3666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0040-3901700000-5800458c13cf27712b32"}, "peaks": [[57.035599, 28.0], [59.013401, 32.0], [69.035896, 39.0], [73.028, 80.0], [85.030502, 206.0], [87.009003, 424.0], [89.025497, 70.0], [95.015404, 41.0], [103.041496, 179.0], [112.039597, 20.0], [113.023598, 318.0], [129.019897, 32.0], [131.033401, 106.0], [145.096298, 22.0], [149.044601, 34.0], [157.014496, 192.0], [163.040298, 48.0], [175.024704, 999.0], [180.070206, 137.0], [181.126404, 50.0], [193.035507, 13.0], [203.107193, 13.0], [209.1035, 13.0], [359.133789, 159.0], [385.105988, 55.0], [393.21701, 74.0], [403.116791, 205.0], [405.065308, 75.0], [423.076599, 96.0], [447.11499, 20.0], [465.163788, 100.0], [483.098694, 481.0], [483.121796, 194.0], [483.177399, 348.0], [483.211395, 102.0], [483.244507, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 481.1579 Da; putative annotation: N/A; putative formula: C35H19N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:3606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325206", "EXTRACTSCAN": "3667", "SCANS": "3667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9700000000-c9476681df9fcff7faaa"}, "peaks": [[50.415699, 161.0], [59.0131, 644.0], [69.189201, 219.0], [70.0336, 180.0], [71.013397, 999.0], [72.1772, 179.0], [73.009499, 190.0], [78.987503, 171.0], [85.028801, 257.0], [89.0242, 780.0], [90.034599, 253.0], [101.024498, 362.0], [113.024803, 336.0], [119.034897, 478.0], [123.045303, 344.0], [132.223495, 236.0], [134.024902, 439.0], [147.631302, 198.0], [152.035507, 409.0], [158.228897, 210.0], [165.922394, 239.0], [179.055695, 231.0], [202.926804, 201.0], [286.590088, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 90.0318 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F9:scan:81", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325207", "EXTRACTSCAN": "3668", "SCANS": "3668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-7960000000-d3a4cea19d736827ab2c"}, "peaks": [[57.033901, 96.0], [59.013199, 689.0], [71.013298, 258.0], [72.992699, 95.0], [75.008202, 74.0], [83.049896, 90.0], [85.029099, 131.0], [87.0084, 211.0], [89.0242, 999.0], [97.029297, 145.0], [97.065697, 79.0], [99.008598, 89.0], [101.0243, 135.0], [109.029503, 99.0], [112.985497, 128.0], [113.024399, 94.0], [115.040199, 102.0], [121.0298, 115.0], [123.045403, 101.0], [125.061096, 100.0], [127.0401, 94.0], [137.024506, 167.0], [137.061005, 96.0], [151.040298, 102.0], [153.055893, 151.0], [163.040802, 108.0], [163.076401, 76.0], [163.113098, 127.0], [165.019608, 114.0], [167.035294, 72.0], [175.097702, 79.0], [176.101395, 86.0], [181.050797, 257.0], [181.087906, 120.0], [181.123596, 155.0], [195.066299, 390.0], [195.100693, 74.0], [197.118301, 290.0], [207.0298, 95.0], [207.066406, 76.0], [207.103104, 81.0], [209.012695, 99.0], [225.0784, 117.0], [225.113403, 221.0], [251.056595, 95.0], [251.092804, 89.0], [269.032104, 154.0], [269.06839, 432.0], [269.10321, 830.0], [269.140198, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Oxododecanedioic acid (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_E6:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325208", "EXTRACTSCAN": "3669", "SCANS": "3669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2290000000-282556200dbf77c1fd28"}, "peaks": [[52.122101, 17.0], [52.756302, 16.0], [59.0131, 59.0], [73.029099, 26.0], [77.2901, 18.0], [83.754799, 20.0], [85.1315, 19.0], [87.044998, 20.0], [87.508904, 21.0], [99.008598, 245.0], [125.097298, 74.0], [125.400002, 23.0], [163.113907, 66.0], [171.102493, 25.0], [181.123505, 226.0], [187.605606, 21.0], [199.134201, 154.0], [207.1026, 338.0], [214.818893, 22.0], [225.056107, 112.0], [225.113297, 999.0], [227.071198, 30.0], [243.124298, 197.0], [287.092285, 90.0], [287.150208, 177.0], [287.186005, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 305.0879 Da; putative annotation: N/A; putative formula: C11H21N3OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_190_EF30-RtExud-NH4NO3-Norig-w5-12h_5__489:scan:5511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325209", "EXTRACTSCAN": "3670", "SCANS": "3670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7c-0930000000-e4faff14c317d959b0ab"}, "peaks": [[50.983501, 12.0], [53.9464, 12.0], [57.6488, 14.0], [58.0284, 23.0], [59.012501, 14.0], [65.388802, 14.0], [90.665199, 13.0], [102.856796, 13.0], [141.065598, 587.0], [157.060593, 19.0], [159.076599, 24.0], [166.052094, 14.0], [167.6129, 14.0], [185.054901, 999.0], [203.046204, 23.0], [203.065506, 709.0], [472.140289, 19.0], [490.148102, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00307 PI 38:3 (delta mass: 82.3045 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.870000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6082:D7_B_02:scan:3240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325210", "EXTRACTSCAN": "3671", "SCANS": "3671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0142110090-4959a8876c9b4f37d1e7"}, "peaks": [[150.886505, 18.0], [152.995697, 44.0], [154.880707, 11.0], [154.928101, 12.0], [165.040604, 26.0], [167.037399, 10.0], [181.965897, 34.0], [183.962799, 13.0], [208.844894, 20.0], [210.841904, 10.0], [221.154602, 11.0], [223.001099, 29.0], [223.028198, 19.0], [225.025208, 10.0], [241.011703, 149.0], [259.022186, 12.0], [266.803986, 14.0], [267.073608, 10.0], [281.248413, 45.0], [283.264008, 134.0], [284.267395, 15.0], [297.037811, 18.0], [303.232788, 49.0], [303.578796, 16.0], [304.236206, 24.0], [305.248413, 149.0], [306.251801, 14.0], [315.048187, 17.0], [329.248413, 10.0], [331.264191, 11.0], [419.256714, 122.0], [420.260193, 12.0], [441.241302, 11.0], [533.275879, 25.0], [581.309814, 97.0], [599.320374, 22.0], [603.292603, 19.0], [655.421997, 37.0], [656.423828, 13.0], [657.428772, 11.0], [709.431824, 14.0], [751.442322, 26.0], [797.655029, 22.0], [829.565186, 21.0], [886.553589, 12.0], [887.564026, 999.0], [911.564697, 52.0], [969.609985, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 314.0127 Da; putative annotation: N/A; putative formula: C11H11N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_20NEG:scan:5145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325211", "EXTRACTSCAN": "3672", "SCANS": "3672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-093ad9ee2193276b5435"}, "peaks": [[53.448502, 18.0], [56.269299, 15.0], [59.111, 16.0], [71.014198, 43.0], [72.993401, 76.0], [73.029999, 27.0], [75.009003, 22.0], [83.014099, 22.0], [85.030197, 342.0], [86.033302, 80.0], [89.025101, 25.0], [95.014702, 117.0], [96.017899, 25.0], [103.004303, 53.0], [113.025398, 999.0], [114.028801, 359.0], [131.035995, 42.0], [133.015305, 24.0], [145.406006, 20.0], [173.472702, 56.0], [175.026398, 216.0], [176.029907, 104.0], [193.037201, 225.0], [194.040298, 82.0], [195.052505, 61.0], [196.056305, 23.0], [231.042694, 23.0], [254.450394, 18.0], [262.586212, 18.0], [267.020691, 30.0], [268.014099, 110.0], [269.017914, 193.0], [312.003693, 24.0], [313.008514, 84.0], [325.966187, 26.0], [343.361115, 19.0], [401.980591, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 889.5188 Da; putative annotation: N/A; putative formula: C48H75NO14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1064.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325212", "EXTRACTSCAN": "3673", "SCANS": "3673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1905000000-9d4517f6e117855d53c0"}, "peaks": [[75.008102, 12.0], [85.028999, 160.0], [89.023697, 10.0], [92.083199, 70.0], [95.013496, 48.0], [99.008301, 19.0], [103.003502, 47.0], [113.024399, 770.0], [114.027802, 17.0], [115.003601, 15.0], [129.018997, 12.0], [131.034805, 37.0], [133.014206, 57.0], [157.014404, 20.0], [159.1185, 64.0], [175.024704, 415.0], [175.039703, 15.0], [193.035202, 269.0], [205.123398, 88.0], [381.155609, 999.0], [382.158813, 136.0], [480.256195, 74.0], [494.302795, 10.0], [682.384277, 68.0], [763.317871, 14.0], [1064.54126, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 46.0044 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325213", "EXTRACTSCAN": "3674", "SCANS": "3674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01po-0900000000-192c39ddc0309e91511a"}, "peaks": [[50.574001, 22.0], [53.646801, 20.0], [59.012299, 36.0], [64.039597, 20.0], [83.048698, 23.0], [92.049202, 112.0], [100.006401, 27.0], [103.884102, 24.0], [108.4422, 26.0], [118.028999, 85.0], [118.065002, 120.0], [120.044296, 35.0], [128.049698, 31.0], [134.059906, 639.0], [137.955704, 25.0], [144.044403, 974.0], [145.048203, 52.0], [162.055099, 999.0], [162.067993, 46.0], [163.058899, 47.0], [163.112595, 23.0], [165.279297, 25.0], [166.864304, 22.0], [189.020905, 40.0], [190.036407, 56.0], [190.051895, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucobrassicanapin (delta mass: 432.1252 Da; putative annotation: N/A; putative formula: C23H28O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "818.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:2636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325214", "EXTRACTSCAN": "3675", "SCANS": "3675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3009000000-df6532351391b3ca606e"}, "peaks": [[74.989403, 16.0], [74.990097, 30.0], [74.9907, 40.0], [74.991302, 32.0], [74.991898, 19.0], [79.956596, 17.0], [79.957199, 22.0], [79.957901, 17.0], [95.950798, 28.0], [95.951698, 44.0], [95.952599, 43.0], [95.953499, 27.0], [96.9571, 40.0], [96.958, 123.0], [96.9589, 218.0], [96.959801, 298.0], [96.960701, 249.0], [96.9617, 149.0], [96.962601, 56.0], [144.044403, 19.0], [144.046005, 42.0], [144.047699, 67.0], [144.049301, 73.0], [144.050903, 49.0], [144.052597, 25.0], [240.999405, 20.0], [241.003006, 23.0], [241.0065, 16.0], [259.006012, 18.0], [259.009888, 30.0], [259.013885, 33.0], [259.017914, 23.0], [386.021606, 17.0], [386.028809, 36.0], [386.036011, 128.0], [386.043213, 408.0], [386.050415, 729.0], [386.057587, 999.0], [386.064789, 830.0], [386.071991, 497.0], [386.079193, 189.0], [386.086395, 52.0], [386.093597, 18.0], [386.1008, 15.0], [387.045197, 23.0], [387.05249, 45.0], [387.059692, 66.0], [387.066895, 60.0], [387.074097, 37.0], [387.081299, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 38.9779 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325215", "EXTRACTSCAN": "3676", "SCANS": "3676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4609000000-6c2ee5e47b86f405b047"}, "peaks": [[59.0135, 156.0], [59.014, 157.0], [71.0131, 114.0], [71.013603, 168.0], [71.014198, 156.0], [89.0224, 175.0], [89.023201, 344.0], [89.024002, 520.0], [89.024803, 505.0], [89.025597, 321.0], [89.026398, 148.0], [101.023003, 128.0], [101.023903, 190.0], [101.024902, 178.0], [101.025902, 110.0], [113.023399, 113.0], [113.024498, 140.0], [119.0326, 146.0], [119.033897, 238.0], [119.035103, 276.0], [119.036301, 195.0], [119.037598, 105.0], [143.035004, 110.0], [161.043396, 107.0], [161.045303, 141.0], [161.047302, 111.0], [179.051498, 243.0], [179.053802, 417.0], [179.056, 545.0], [179.058304, 427.0], [179.060593, 248.0], [217.026794, 166.0], [217.0298, 201.0], [217.032898, 149.0], [341.088989, 104.0], [341.095001, 349.0], [341.101013, 676.0], [341.106903, 999.0], [341.112915, 921.0], [341.118896, 572.0], [341.124908, 251.0], [342.100403, 176.0], [342.106415, 299.0], [342.112396, 377.0], [342.118408, 284.0], [342.124512, 162.0], [343.111511, 135.0], [343.117493, 134.0], [379.081696, 142.0], [379.088715, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 477.2872 Da; putative annotation: N/A; putative formula: C22H43N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1072.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325216", "EXTRACTSCAN": "3677", "SCANS": "3677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0251090000-3b9b46a3ae4597ebbf10"}, "peaks": [[152.990906, 84.0], [152.992706, 186.0], [152.994507, 295.0], [152.996307, 314.0], [152.998093, 210.0], [152.999893, 107.0], [153.001694, 31.0], [241.003204, 85.0], [241.006805, 169.0], [241.0103, 255.0], [241.013901, 242.0], [241.017395, 153.0], [241.020996, 70.0], [279.219208, 67.0], [279.223602, 205.0], [279.228088, 356.0], [279.232513, 468.0], [279.236908, 371.0], [279.241302, 219.0], [279.245789, 76.0], [280.230988, 30.0], [280.235413, 42.0], [280.239899, 35.0], [315.033905, 48.0], [315.039215, 117.0], [315.044495, 191.0], [315.049805, 217.0], [315.055115, 152.0], [315.060486, 82.0], [415.207092, 40.0], [415.215088, 75.0], [415.223114, 110.0], [415.231201, 99.0], [415.239197, 61.0], [415.247192, 26.0], [595.236816, 66.0], [595.25061, 231.0], [595.264282, 545.0], [595.278076, 886.0], [595.29187, 999.0], [595.305725, 695.0], [595.319519, 370.0], [595.333313, 110.0], [595.346985, 31.0], [596.25769, 48.0], [596.271484, 99.0], [596.285278, 152.0], [596.299072, 152.0], [596.312927, 98.0], [596.326721, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 519.3328 Da; putative annotation: N/A; putative formula: C26H50NO7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1114.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325217", "EXTRACTSCAN": "3678", "SCANS": "3678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0251090000-c1988d87921ac898e9a3"}, "peaks": [[152.989502, 32.0], [152.991196, 102.0], [152.992996, 209.0], [152.994797, 323.0], [152.996597, 325.0], [152.998398, 208.0], [153.000198, 98.0], [241.0, 25.0], [241.003494, 87.0], [241.007095, 170.0], [241.010605, 252.0], [241.014206, 233.0], [241.0177, 144.0], [241.021301, 62.0], [279.219513, 69.0], [279.223999, 208.0], [279.228394, 358.0], [279.232788, 466.0], [279.237213, 364.0], [279.241699, 212.0], [279.246094, 69.0], [280.231689, 28.0], [280.236206, 40.0], [280.240601, 35.0], [315.033905, 45.0], [315.039215, 112.0], [315.044495, 185.0], [315.049805, 212.0], [315.055115, 148.0], [315.060394, 80.0], [415.207794, 36.0], [415.21579, 69.0], [415.223785, 100.0], [415.231903, 90.0], [415.239899, 55.0], [595.236572, 54.0], [595.250427, 203.0], [595.264221, 514.0], [595.278015, 850.0], [595.291687, 999.0], [595.305481, 717.0], [595.319275, 396.0], [595.33313, 125.0], [595.346924, 37.0], [596.257324, 38.0], [596.271118, 82.0], [596.284912, 128.0], [596.298706, 132.0], [596.3125, 86.0], [596.326416, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobenzyl phthalate (delta mass: 434.2137 Da; putative annotation: N/A; putative formula: C17H26N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_506:scan:7464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325218", "EXTRACTSCAN": "3679", "SCANS": "3679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0970000000-78a6ab8aa06fdd2351d1"}, "peaks": [[55.388599, 19.0], [60.9925, 21.0], [66.5895, 28.0], [73.921997, 23.0], [77.040001, 21.0], [91.908203, 31.0], [93.0345, 47.0], [105.034599, 60.0], [107.050201, 839.0], [121.029602, 518.0], [123.045502, 75.0], [125.061203, 20.0], [147.008804, 77.0], [149.024307, 49.0], [151.040207, 72.0], [165.018906, 28.0], [170.092804, 20.0], [181.798203, 20.0], [183.081696, 748.0], [209.114807, 27.0], [211.076904, 194.0], [220.0802, 24.0], [237.086502, 39.0], [237.110992, 999.0], [255.066406, 778.0], [255.086502, 20.0], [338.006104, 81.0], [413.19519, 34.0], [573.380981, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 400.2463 Da; putative annotation: N/A; putative formula: C21H36O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325219", "EXTRACTSCAN": "3680", "SCANS": "3680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-9200240000-2f0361717ba97459e8d3"}, "peaks": [[58.714699, 38.0], [59.012501, 705.0], [61.034, 59.0], [71.012497, 559.0], [73.028099, 165.0], [74.714699, 40.0], [85.028099, 164.0], [89.023102, 238.0], [96.777199, 139.0], [99.007301, 131.0], [101.023003, 198.0], [108.019997, 83.0], [113.022903, 81.0], [149.044205, 85.0], [161.044296, 120.0], [162.031204, 53.0], [174.292496, 41.0], [185.133301, 49.0], [233.064301, 51.0], [262.837097, 42.0], [417.248505, 481.0], [481.167786, 58.0], [549.295227, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 70.0426 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:35_b2t3_Pbt:scan:2681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325220", "EXTRACTSCAN": "3681", "SCANS": "3681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0790000000-61b1e343610ba03a2222"}, "peaks": [[62.0662, 110.0], [104.276199, 106.0], [116.050003, 366.0], [172.077103, 308.0], [184.076508, 227.0], [228.139801, 999.0], [233.651703, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 522.1355 Da; putative annotation: N/A; putative formula: C21H26N6O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096898_n:scan:108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325221", "EXTRACTSCAN": "3682", "SCANS": "3682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9701000000-02924bfca9e8cf6b9e82"}, "peaks": [[57.974098, 47.0], [59.012299, 237.0], [61.9869, 323.0], [68.810699, 35.0], [70.371902, 36.0], [71.012299, 197.0], [73.028, 90.0], [78.957603, 999.0], [87.007202, 132.0], [89.023003, 571.0], [92.926498, 451.0], [94.923599, 304.0], [96.920303, 40.0], [96.959, 185.0], [96.968201, 758.0], [97.028099, 47.0], [101.023102, 513.0], [108.900398, 323.0], [110.897797, 216.0], [113.023003, 260.0], [119.033203, 167.0], [119.945801, 72.0], [121.942596, 40.0], [124.006104, 129.0], [125.023003, 83.0], [126.903503, 82.0], [131.033401, 79.0], [135.919693, 59.0], [143.033798, 226.0], [149.044296, 53.0], [154.927399, 81.0], [161.044403, 364.0], [167.020493, 67.0], [170.901306, 58.0], [172.899399, 47.0], [179.054993, 765.0], [179.069199, 63.0], [187.771606, 42.0], [214.466202, 34.0], [219.106796, 37.0], [221.0672, 207.0], [232.9021, 65.0], [281.089294, 41.0], [341.109314, 167.0], [383.1203, 480.0], [443.140686, 51.0], [490.734009, 45.0], [545.171326, 191.0], [593.060303, 38.0], [665.213074, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 238.2811 Da; putative annotation: N/A; putative formula: C16H34N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:6729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325222", "EXTRACTSCAN": "3683", "SCANS": "3683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-3900200000-7dc7a532288a363e0a07"}, "peaks": [[54.4622, 41.0], [57.0219, 48.0], [61.580601, 47.0], [63.659302, 42.0], [69.189003, 421.0], [84.687202, 45.0], [86.235901, 46.0], [96.777603, 118.0], [114.981499, 58.0], [115.195503, 44.0], [115.474197, 47.0], [122.035797, 209.0], [123.0439, 379.0], [124.026703, 42.0], [151.038696, 999.0], [168.289307, 48.0], [191.290497, 49.0], [270.512787, 47.0], [306.888702, 54.0], [317.361603, 58.0], [407.332397, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU035954 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 247.9525 Da; putative annotation: N/A; putative formula: C10H4N2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_505:scan:8568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325223", "EXTRACTSCAN": "3684", "SCANS": "3684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0900000000-b7cdb37e5dcff8d33365"}, "peaks": [[52.145802, 45.0], [76.941002, 53.0], [92.0504, 102.0], [92.8396, 64.0], [100.531998, 69.0], [126.904999, 148.0], [140.270996, 70.0], [154.495605, 64.0], [179.087296, 219.0], [180.0811, 378.0], [192.082703, 437.0], [194.098206, 346.0], [196.113297, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D7_666:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325224", "EXTRACTSCAN": "3685", "SCANS": "3685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5900000000-6729a06506694bec756a"}, "peaks": [[54.700901, 19.0], [55.6395, 19.0], [56.202999, 19.0], [59.012901, 202.0], [71.013, 201.0], [73.028702, 37.0], [85.028801, 27.0], [89.023804, 177.0], [101.0242, 90.0], [102.940598, 22.0], [120.674103, 26.0], [151.048599, 38.0], [151.060898, 999.0], [183.247192, 35.0], [204.122498, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinaldic acid (delta mass: 173.105 Da; putative annotation: N/A; putative formula: C8H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6C:scan:477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325225", "EXTRACTSCAN": "3686", "SCANS": "3686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0900000000-6941d51c296224054df6"}, "peaks": [[128.050293, 999.0], [130.087097, 162.0], [146.060593, 19.0], [172.0401, 471.0], [172.097595, 167.0], [173.454803, 11.0], [173.464005, 19.0], [197.045303, 13.0], [285.076202, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325226", "EXTRACTSCAN": "3687", "SCANS": "3687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-2900000000-567a09439a50ad07af58"}, "peaks": [[50.999199, 10.0], [59.013199, 207.0], [65.049698, 11.0], [68.500504, 11.0], [81.034103, 29.0], [83.049896, 229.0], [93.034302, 95.0], [109.029404, 144.0], [111.045097, 117.0], [115.480698, 14.0], [119.0494, 13.0], [121.029404, 999.0], [123.045097, 166.0], [125.024002, 15.0], [132.187698, 14.0], [135.045105, 14.0], [137.0242, 205.0], [153.019104, 13.0], [155.034897, 189.0], [165.018906, 14.0], [173.060898, 21.0], [179.071396, 13.0], [195.281403, 16.0], [251.327606, 15.0], [274.705688, 13.0], [297.862793, 13.0], [405.118408, 146.0], [527.155823, 112.0], [539.225525, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 437.352 Da; putative annotation: N/A; putative formula: C27H43N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097049_n:scan:1967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325227", "EXTRACTSCAN": "3688", "SCANS": "3688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9520000000-60da453597b4e1ffb054"}, "peaks": [[51.8228, 106.0], [55.532001, 121.0], [55.9538, 116.0], [59.012501, 775.0], [71.012299, 631.0], [71.631897, 142.0], [79.536499, 143.0], [85.027496, 161.0], [89.023003, 999.0], [101.023102, 565.0], [104.564903, 138.0], [110.658096, 147.0], [113.0233, 301.0], [118.316101, 159.0], [119.033699, 337.0], [141.089401, 148.0], [142.721497, 148.0], [147.517807, 147.0], [253.254898, 251.0], [272.421509, 164.0], [296.991089, 159.0], [298.274292, 142.0], [299.260101, 205.0], [436.343201, 265.0], [537.18158, 167.0], [596.068115, 182.0], [616.415527, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 278.1321 Da; putative annotation: N/A; putative formula: C19H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097066_n:scan:1226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325228", "EXTRACTSCAN": "3689", "SCANS": "3689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rb-8930000000-0935bb729ced9e82236e"}, "peaks": [[57.0331, 410.0], [57.973999, 66.0], [59.010101, 47.0], [59.012402, 566.0], [71.012398, 311.0], [71.080597, 48.0], [73.027901, 244.0], [75.232803, 52.0], [78.957397, 52.0], [83.012398, 63.0], [83.048798, 252.0], [85.028, 108.0], [87.043503, 71.0], [89.022797, 498.0], [99.043701, 442.0], [100.930702, 52.0], [101.023102, 478.0], [110.740601, 55.0], [113.0233, 263.0], [113.059196, 62.0], [119.033798, 175.0], [121.064697, 71.0], [122.023399, 62.0], [123.0438, 176.0], [125.022903, 150.0], [131.033798, 103.0], [143.0327, 53.0], [149.045105, 64.0], [161.044403, 727.0], [179.054703, 304.0], [189.091293, 720.0], [208.561005, 50.0], [259.321411, 55.0], [263.077515, 247.0], [295.134094, 999.0], [315.001099, 65.0], [323.098907, 319.0], [573.365173, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 296.144 Da; putative annotation: N/A; putative formula: C18H21N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097181_n:scan:1164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325229", "EXTRACTSCAN": "3690", "SCANS": "3690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9416205000-19c3dd7e22dedcc1c910"}, "peaks": [[57.033001, 58.0], [59.012501, 419.0], [71.012398, 294.0], [73.028, 46.0], [83.012497, 48.0], [84.3536, 48.0], [85.027901, 169.0], [89.022903, 319.0], [95.012604, 69.0], [96.959198, 44.0], [101.022903, 277.0], [113.023102, 296.0], [119.033401, 62.0], [152.579697, 55.0], [187.502396, 54.0], [239.112396, 63.0], [295.134308, 231.0], [311.129608, 102.0], [313.145203, 863.0], [354.328796, 58.0], [457.189514, 194.0], [475.199097, 192.0], [637.252075, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 465.383 Da; putative annotation: N/A; putative formula: C29H47N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.439000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098375_n:scan:2365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325230", "EXTRACTSCAN": "3691", "SCANS": "3691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cmr-9520000000-314c05b91776e2b2e9b0"}, "peaks": [[59.012299, 999.0], [60.6497, 136.0], [65.880203, 141.0], [71.012199, 614.0], [83.012703, 150.0], [89.023003, 868.0], [101.022903, 466.0], [113.022499, 283.0], [119.033501, 570.0], [125.095901, 325.0], [187.097305, 221.0], [202.943405, 165.0], [235.214905, 199.0], [251.935699, 176.0], [281.285095, 212.0], [301.285889, 201.0], [464.374908, 255.0], [579.880371, 223.0], [644.442688, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 134.0585 Da; putative annotation: XYLITOL; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E4_Bell_pepper:scan:79", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325231", "EXTRACTSCAN": "3692", "SCANS": "3692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9300000000-cb90d7b6418951cc2fd3"}, "peaks": [[57.0341, 10.0], [58.0056, 12.0], [59.0135, 816.0], [71.013397, 660.0], [71.016701, 14.0], [72.992798, 95.0], [73.029503, 27.0], [75.008698, 11.0], [80.964897, 35.0], [85.029198, 94.0], [87.008698, 12.0], [89.024597, 999.0], [101.024597, 151.0], [105.019997, 11.0], [105.9366, 60.0], [106.956398, 13.0], [113.024902, 115.0], [119.035202, 40.0], [131.035599, 167.0], [133.015594, 24.0], [133.052002, 22.0], [135.030304, 21.0], [147.031296, 12.0], [149.045303, 229.0], [150.042892, 26.0], [151.046799, 26.0], [151.0625, 282.0], [161.025696, 22.0], [180.878998, 11.0], [283.016907, 25.0], [283.106903, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 226.1203 Da; putative annotation: 4-Oxododecanedioic acid; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325232", "EXTRACTSCAN": "3693", "SCANS": "3693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-6290200000-abb419c29fda3a4f2b33"}, "peaks": [[59.009499, 12.0], [59.012501, 340.0], [69.500298, 26.0], [69.504303, 15.0], [71.012497, 143.0], [72.991699, 23.0], [73.028099, 32.0], [85.028099, 33.0], [89.023003, 74.0], [96.780998, 12.0], [96.959, 19.0], [101.022903, 58.0], [113.023102, 38.0], [119.033501, 26.0], [125.022598, 15.0], [163.111298, 22.0], [179.054596, 14.0], [181.122192, 134.0], [225.112503, 999.0], [226.116104, 13.0], [242.059097, 10.0], [243.065796, 17.0], [243.1241, 14.0], [405.176086, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 302.0769 Da; putative annotation: 1-Naphthol .beta.-D-glucuronide; putative formula: C16H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325233", "EXTRACTSCAN": "3694", "SCANS": "3694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2911000000-0d2cfd1f1e02338fd715"}, "peaks": [[51.501202, 13.0], [71.013901, 35.0], [72.993202, 28.0], [85.0299, 297.0], [86.033302, 100.0], [86.881599, 12.0], [95.014397, 131.0], [95.959503, 11.0], [96.017502, 40.0], [96.960098, 14.0], [102.668198, 11.0], [113.003197, 17.0], [113.007401, 249.0], [113.025002, 999.0], [114.006798, 19.0], [114.010696, 97.0], [114.028397, 334.0], [115.004204, 18.0], [116.047096, 56.0], [117.050598, 13.0], [122.542297, 12.0], [131.035904, 21.0], [133.015198, 27.0], [142.0569, 13.0], [142.063095, 268.0], [143.060394, 19.0], [143.066193, 107.0], [164.935104, 12.0], [172.857605, 12.0], [175.017807, 18.0], [175.026001, 312.0], [176.029099, 126.0], [212.003693, 159.0], [216.0298, 58.0], [242.720901, 11.0], [256.077911, 67.0], [257.081512, 87.0], [300.067993, 145.0], [301.071289, 229.0], [301.833405, 14.0], [356.075409, 14.0], [364.967407, 12.0], [392.062286, 26.0], [446.016113, 13.0], [477.102112, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 72.021 Da; putative annotation: lactic acid CollisionEnergy:102040; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325234", "EXTRACTSCAN": "3695", "SCANS": "3695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9110000000-0eeb129f3101869ff2c0"}, "peaks": [[57.034599, 21.0], [59.013901, 916.0], [71.013901, 414.0], [72.993103, 15.0], [73.029503, 36.0], [78.959, 13.0], [83.014, 20.0], [85.029602, 118.0], [87.008904, 22.0], [89.024498, 999.0], [95.013901, 28.0], [101.024498, 136.0], [113.024498, 89.0], [119.035004, 77.0], [131.035202, 24.0], [143.034607, 11.0], [179.056198, 11.0], [251.077499, 578.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 370.1623 Da; putative annotation: Tuberonic acid glucoside; putative formula: C18H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325235", "EXTRACTSCAN": "3696", "SCANS": "3696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9610010000-7fef4dc7545dfa4dd310"}, "peaks": [[55.017601, 12.0], [57.033199, 11.0], [58.004799, 16.0], [59.012501, 999.0], [61.0228, 13.0], [61.026001, 15.0], [71.012497, 419.0], [72.991699, 20.0], [73.028099, 116.0], [83.012398, 39.0], [85.028099, 87.0], [87.007401, 60.0], [89.023003, 595.0], [91.798599, 20.0], [95.012604, 20.0], [97.028198, 14.0], [99.0075, 42.0], [101.016197, 13.0], [101.023102, 483.0], [101.029999, 11.0], [113.023102, 248.0], [119.033699, 284.0], [125.023201, 35.0], [131.033798, 138.0], [143.033905, 41.0], [149.044998, 22.0], [159.029205, 25.0], [161.044403, 201.0], [161.0569, 11.0], [163.111801, 80.0], [179.055099, 111.0], [207.102097, 115.0], [221.065994, 266.0], [225.113297, 19.0], [387.167603, 28.0], [549.218384, 478.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 116.0107 Da; putative annotation: (S)-MALATE; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325236", "EXTRACTSCAN": "3697", "SCANS": "3697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tb-9750000000-19a65b707369a4e4ec28"}, "peaks": [[52.634899, 44.0], [59.0098, 84.0], [59.012501, 951.0], [71.008904, 69.0], [71.012497, 873.0], [72.991898, 110.0], [75.007401, 67.0], [78.957901, 114.0], [83.012001, 66.0], [85.028099, 100.0], [87.007202, 140.0], [89.023102, 261.0], [89.288696, 49.0], [91.390099, 44.0], [101.023003, 232.0], [101.510597, 49.0], [103.918999, 66.0], [106.117798, 56.0], [111.007202, 77.0], [112.603699, 52.0], [113.022697, 157.0], [113.541199, 46.0], [115.002098, 789.0], [115.038803, 98.0], [119.033401, 148.0], [120.710999, 59.0], [120.792198, 47.0], [124.888802, 53.0], [125.871597, 52.0], [127.103302, 43.0], [133.012802, 47.0], [133.048492, 66.0], [141.791702, 50.0], [147.535004, 44.0], [147.789597, 55.0], [157.047806, 43.0], [195.049606, 60.0], [254.499603, 49.0], [276.875092, 285.0], [294.88089, 177.0], [294.935699, 55.0], [295.066315, 270.0], [295.102905, 999.0], [295.22699, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 440.1676 Da; putative annotation: 4-(Prop-2-en-1-yl)phenyl 6-O-hexopyranosylhexopyranoside; putative formula: C21H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325237", "EXTRACTSCAN": "3698", "SCANS": "3698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-6900000000-f63eafb3428609790d92"}, "peaks": [[59.012402, 577.0], [71.012398, 490.0], [72.9916, 20.0], [73.028099, 11.0], [83.012398, 10.0], [85.028198, 39.0], [87.007301, 40.0], [89.022903, 999.0], [95.012497, 19.0], [101.023003, 423.0], [112.9841, 47.0], [113.023003, 304.0], [119.033699, 379.0], [123.0439, 76.0], [125.023003, 11.0], [127.075203, 64.0], [131.033798, 47.0], [143.033707, 104.0], [149.044403, 38.0], [153.054504, 998.0], [161.044495, 109.0], [171.065201, 57.0], [179.055099, 429.0], [285.098389, 19.0], [351.131287, 21.0], [439.160614, 28.0], [619.227295, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.2474 Da; putative annotation: Docynicaside A; putative formula: C24H38O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:1201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325238", "EXTRACTSCAN": "3699", "SCANS": "3699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05to-8904001000-fac3eec9427ffa913771"}, "peaks": [[53.9067, 48.0], [59.014099, 807.0], [59.017399, 70.0], [71.014099, 464.0], [85.030098, 42.0], [89.024696, 999.0], [89.031197, 69.0], [101.024803, 444.0], [113.024803, 283.0], [119.035698, 512.0], [141.092804, 423.0], [143.035995, 116.0], [145.029495, 55.0], [149.046295, 56.0], [159.103699, 113.0], [161.046494, 90.0], [179.057007, 345.0], [195.066696, 96.0], [199.0961, 73.0], [230.859894, 48.0], [241.105499, 143.0], [321.156494, 439.0], [343.138214, 797.0], [485.240997, 86.0], [569.102417, 45.0], [665.301208, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Gly-Gly (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325239", "EXTRACTSCAN": "3700", "SCANS": "3700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2290000000-7d7032e27264ed996537"}, "peaks": [[74.024696, 297.0], [85.040901, 28.0], [87.056297, 34.0], [111.019997, 41.0], [113.035599, 12.0], [115.051102, 20.0], [131.045807, 19.0], [142.062195, 241.0], [164.071198, 11.0], [203.082596, 179.0], [217.098099, 158.0], [233.093094, 17.0], [234.124802, 150.0], [278.114502, 999.0], [290.11319, 11.0], [308.125885, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 642.2315 Da; putative annotation: N/A; putative formula: C28H35N8O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325240", "EXTRACTSCAN": "3701", "SCANS": "3701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-8900000100-86e2ee6b292b7dfbba99"}, "peaks": [[57.637402, 47.0], [59.0126, 521.0], [63.880199, 44.0], [66.051003, 45.0], [68.009804, 188.0], [71.012497, 590.0], [72.991898, 60.0], [85.028503, 46.0], [87.007103, 64.0], [89.017899, 65.0], [89.023102, 999.0], [95.0121, 75.0], [101.023201, 365.0], [113.023102, 376.0], [119.033699, 393.0], [143.033798, 136.0], [145.028107, 107.0], [149.044205, 49.0], [160.051193, 52.0], [161.044601, 109.0], [162.031296, 115.0], [176.154999, 51.0], [177.054794, 577.0], [179.055099, 540.0], [181.049606, 141.0], [207.066406, 55.0], [296.167786, 54.0], [357.120911, 54.0], [360.317291, 47.0], [393.227295, 46.0], [403.612915, 41.0], [417.153992, 130.0], [642.256226, 54.0], [673.565796, 57.0], [775.280212, 477.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 472.3216 Da; putative annotation: N/A; putative formula: C26H48O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325241", "EXTRACTSCAN": "3702", "SCANS": "3702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9600004000-303f2321893d119b1ae7"}, "peaks": [[59.012402, 404.0], [62.259998, 111.0], [67.491402, 106.0], [67.7015, 478.0], [67.705399, 222.0], [71.012604, 513.0], [89.0233, 709.0], [101.022903, 376.0], [112.984001, 177.0], [113.023499, 225.0], [119.033897, 459.0], [161.044693, 179.0], [179.055298, 383.0], [264.837585, 108.0], [288.606689, 103.0], [500.496887, 98.0], [587.358887, 177.0], [605.37207, 999.0], [651.377014, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Glu-Cys (delta mass: 456.2893 Da; putative annotation: N/A; putative formula: C21H42N6OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325242", "EXTRACTSCAN": "3703", "SCANS": "3703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-0960000000-4fd10294304d8321b3a0"}, "peaks": [[85.1446, 10.0], [86.023499, 94.0], [102.984703, 15.0], [112.984596, 23.0], [120.011398, 284.0], [127.050499, 15.0], [127.086899, 51.0], [128.034195, 857.0], [145.827805, 11.0], [149.4991, 11.0], [153.065903, 66.0], [170.788101, 10.0], [171.076797, 396.0], [213.033798, 18.0], [215.0672, 58.0], [229.148804, 11.0], [231.044403, 98.0], [249.055099, 999.0], [388.175903, 11.0], [544.066772, 11.0], [571.157776, 13.0], [576.298218, 14.0], [705.343689, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 199.1654 Da; putative annotation: N/A; putative formula: C6H17N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325243", "EXTRACTSCAN": "3704", "SCANS": "3704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9701000000-36d77e1b1dfe654a643a"}, "peaks": [[58.004601, 51.0], [59.012501, 505.0], [60.0158, 79.0], [68.147003, 21.0], [71.012497, 571.0], [72.0158, 112.0], [72.991798, 36.0], [85.028, 40.0], [86.031601, 15.0], [87.007202, 28.0], [89.023003, 974.0], [90.026299, 206.0], [101.023003, 64.0], [102.026703, 20.0], [113.023102, 111.0], [114.026604, 48.0], [119.0336, 28.0], [131.033798, 149.0], [132.037201, 63.0], [149.044403, 232.0], [150.047806, 106.0], [197.1539, 427.0], [198.157303, 999.0], [216.168304, 37.0], [348.210785, 497.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 226.1933 Da; putative annotation: N/A; putative formula: C14H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325244", "EXTRACTSCAN": "3705", "SCANS": "3705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9252000000-b2b65c6c1771ee582e05"}, "peaks": [[58.0047, 24.0], [59.012501, 411.0], [68.042702, 15.0], [71.012497, 420.0], [72.991898, 20.0], [85.028, 36.0], [87.007401, 16.0], [89.023003, 700.0], [101.023201, 61.0], [113.023102, 92.0], [119.033699, 18.0], [131.033798, 119.0], [149.044403, 178.0], [225.185593, 999.0], [243.196106, 16.0], [375.2388, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306387 Quercetin-3-O-rutinoside (delta mass: 1221.31 Da; putative annotation: N/A; putative formula: C80H164N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1830.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_RC4_01_2981:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325245", "EXTRACTSCAN": "3706", "SCANS": "3706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0004009000-a19c85628e26c9cd3cc9"}, "peaks": [[151.005096, 13.0], [271.022308, 12.0], [272.027405, 11.0], [300.028687, 417.0], [301.034698, 231.0], [302.039215, 31.0], [609.148499, 999.0], [610.150024, 230.0], [611.1521, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 794.2211 Da; putative annotation: N/A; putative formula: C43H38O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1135.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325246", "EXTRACTSCAN": "3707", "SCANS": "3707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0139000300-bfdf672e88882e52ed9e"}, "peaks": [[89.022697, 39.0], [101.022903, 22.0], [113.023201, 17.0], [119.033401, 26.0], [143.033905, 17.0], [161.0448, 26.0], [179.055603, 143.0], [255.233597, 251.0], [256.236206, 12.0], [281.247803, 35.0], [283.242401, 31.0], [283.265015, 58.0], [284.246613, 24.0], [284.266998, 35.0], [303.231812, 31.0], [327.231995, 103.0], [328.236389, 78.0], [329.248413, 19.0], [331.263489, 11.0], [341.108093, 999.0], [342.111115, 42.0], [417.239807, 13.0], [480.311188, 30.0], [481.31131, 16.0], [647.469482, 25.0], [718.543274, 334.0], [719.540283, 46.0], [790.541321, 20.0], [791.544495, 39.0], [792.547913, 90.0], [793.554504, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic acid_CID25_170918 (delta mass: 768.174 Da; putative annotation: N/A; putative formula: C38H32N4O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1069.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325247", "EXTRACTSCAN": "3708", "SCANS": "3708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0197000100-25cc78558561bccbd717"}, "peaks": [[123.008904, 14.0], [145.029602, 12.0], [147.045197, 12.0], [159.045303, 13.0], [173.024506, 16.0], [175.0401, 22.0], [185.024506, 33.0], [191.035095, 17.0], [201.019501, 46.0], [202.078796, 52.0], [203.035004, 77.0], [213.019394, 17.0], [219.029907, 20.0], [229.014297, 140.0], [231.029999, 74.0], [245.009201, 24.0], [247.024902, 20.0], [249.040604, 44.0], [257.009186, 147.0], [258.01709, 45.0], [273.004303, 12.0], [274.012085, 13.0], [275.019806, 377.0], [283.996399, 31.0], [299.991302, 33.0], [300.998993, 999.0], [481.0625, 22.0], [783.068298, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 180.0421 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ea:scan:633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325248", "EXTRACTSCAN": "3709", "SCANS": "3709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6910000000-97d8ec365c4934f8f126"}, "peaks": [[57.0336, 95.0], [59.013, 129.0], [71.0131, 63.0], [72.9925, 17.0], [73.028801, 17.0], [75.008202, 72.0], [83.013199, 11.0], [85.028999, 999.0], [86.0327, 13.0], [87.0084, 36.0], [89.023804, 15.0], [95.013496, 75.0], [96.959801, 48.0], [99.0084, 79.0], [101.0243, 15.0], [103.003403, 22.0], [108.045403, 13.0], [111.008797, 64.0], [113.024399, 529.0], [113.032204, 19.0], [115.003799, 44.0], [115.040001, 19.0], [117.019402, 21.0], [121.029602, 16.0], [128.036102, 16.0], [129.019394, 61.0], [133.014496, 18.0], [135.044998, 141.0], [138.055893, 273.0], [147.030197, 74.0], [153.019608, 10.0], [162.0233, 45.0], [163.039703, 18.0], [164.046799, 12.0], [175.024506, 79.0], [178.050797, 21.0], [179.035004, 333.0], [179.050201, 14.0], [180.039902, 10.0], [180.066696, 279.0], [181.047897, 12.0], [181.087204, 12.0], [191.019897, 277.0], [209.030304, 410.0], [287.150299, 113.0], [301.229797, 10.0], [320.078491, 11.0], [355.070892, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 250.0956 Da; putative annotation: N/A; putative formula: C12H14N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Fa:scan:565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325249", "EXTRACTSCAN": "3710", "SCANS": "3710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-6d0a6e406515e2194c02"}, "peaks": [[79.956902, 91.0], [80.9645, 112.0], [96.959999, 17.0], [113.024696, 15.0], [132.046005, 13.0], [174.956497, 14.0], [212.002502, 999.0], [213.006393, 38.0], [348.070892, 42.0], [394.150787, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 252.1359 Da; putative annotation: N/A; putative formula: C14H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325250", "EXTRACTSCAN": "3711", "SCANS": "3711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6190200000-094983cb3219ec72ce5b"}, "peaks": [[59.009602, 10.0], [59.012501, 345.0], [59.015499, 10.0], [69.582298, 55.0], [71.009003, 13.0], [71.012497, 172.0], [72.991699, 20.0], [73.366898, 10.0], [78.957703, 11.0], [85.028, 36.0], [89.023102, 87.0], [96.778198, 19.0], [99.0438, 132.0], [101.023003, 59.0], [113.022697, 41.0], [119.033096, 40.0], [189.126495, 29.0], [207.138107, 145.0], [233.117706, 11.0], [251.128494, 999.0], [251.149597, 15.0], [269.139313, 14.0], [284.031494, 17.0], [431.096191, 22.0], [431.190308, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 316.1672 Da; putative annotation: N/A; putative formula: C19H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:4551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325251", "EXTRACTSCAN": "3712", "SCANS": "3712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5911000000-bf0970f3734c6f4b5118"}, "peaks": [[54.127602, 52.0], [56.9678, 59.0], [59.012501, 251.0], [71.012604, 280.0], [89.023102, 111.0], [101.023003, 139.0], [115.934303, 64.0], [120.970802, 51.0], [151.059906, 999.0], [217.065598, 61.0], [269.108887, 57.0], [277.494507, 55.0], [322.253113, 61.0], [346.02121, 64.0], [355.203308, 86.0], [356.829102, 62.0], [467.296906, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oleoside 11-methyl ester (delta mass: 774.2176 Da; putative annotation: N/A; putative formula: C43H41N2O6P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1177.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_GE2_01_8327:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325252", "EXTRACTSCAN": "3713", "SCANS": "3713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0520900000-06152924a515370bb62a"}, "peaks": [[89.026497, 34.0], [101.023598, 97.0], [113.024803, 62.0], [119.034897, 66.0], [121.028198, 19.0], [139.003693, 21.0], [143.033707, 22.0], [147.047607, 10.0], [149.045898, 21.0], [153.018295, 12.0], [153.055099, 21.0], [161.044403, 40.0], [163.0354, 14.0], [179.056503, 287.0], [180.058197, 16.0], [181.050003, 28.0], [195.033798, 16.0], [213.046204, 19.0], [223.061096, 231.0], [224.064697, 18.0], [265.07251, 53.0], [283.080414, 21.0], [359.141388, 17.0], [371.09729, 16.0], [385.112213, 11.0], [403.124695, 999.0], [404.129303, 140.0], [445.136688, 25.0], [565.174927, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 87.032 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325253", "EXTRACTSCAN": "3714", "SCANS": "3714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9110000000-7d7a689ab41ce144a9f5"}, "peaks": [[58.005901, 13.0], [59.013599, 288.0], [69.481102, 11.0], [71.010101, 18.0], [71.013702, 271.0], [72.992798, 43.0], [77.267998, 12.0], [80.549599, 13.0], [85.029099, 29.0], [86.019402, 19.0], [86.024696, 701.0], [89.0243, 999.0], [89.028801, 11.0], [96.585503, 14.0], [96.784401, 16.0], [96.969704, 47.0], [101.0243, 41.0], [104.035202, 42.0], [113.024597, 91.0], [119.034798, 21.0], [122.975998, 23.0], [131.035095, 77.0], [149.045593, 155.0], [236.077896, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Tyrosine (delta mass: 218.9751 Da; putative annotation: N/A; putative formula: C6H6NO4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:3275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325254", "EXTRACTSCAN": "3715", "SCANS": "3715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1920000000-d2ce2549e5dc98b040b6"}, "peaks": [[72.0093, 91.0], [74.024597, 18.0], [78.826897, 11.0], [93.034599, 63.0], [95.810501, 12.0], [107.050201, 38.0], [116.610802, 12.0], [117.508102, 16.0], [119.0504, 192.0], [122.051399, 11.0], [163.040207, 177.0], [180.061096, 999.0], [209.263596, 13.0], [214.832596, 24.0], [218.002502, 249.0], [225.065994, 12.0], [237.061203, 14.0], [250.993393, 12.0], [304.80249, 26.0], [304.836914, 21.0], [399.041992, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 243.9967 Da; putative annotation: N/A; putative formula: C10H13O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325255", "EXTRACTSCAN": "3716", "SCANS": "3716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05cf-9403000000-9c0103d60ca6e8e7b469"}, "peaks": [[55.018799, 16.0], [57.0345, 27.0], [58.005901, 56.0], [59.010502, 23.0], [59.013901, 645.0], [60.434399, 13.0], [62.963902, 30.0], [71.009499, 29.0], [71.013901, 609.0], [72.993103, 77.0], [73.029602, 18.0], [78.959198, 249.0], [80.916801, 20.0], [80.9748, 626.0], [83.013901, 34.0], [85.0298, 92.0], [87.008698, 37.0], [89.024498, 520.0], [95.013901, 34.0], [101.024498, 255.0], [107.0345, 17.0], [113.024399, 237.0], [119.035004, 240.0], [131.034897, 36.0], [135.944794, 18.0], [141.016495, 29.0], [143.034897, 93.0], [149.045197, 32.0], [161.045593, 138.0], [179.050705, 469.0], [179.068893, 19.0], [180.958206, 14.0], [183.019699, 17.0], [216.383408, 30.0], [243.003494, 15.0], [304.802185, 18.0], [304.833313, 17.0], [341.062195, 999.0], [362.476105, 15.0], [363.039703, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 242.0092 Da; putative annotation: N/A; putative formula: C8H7N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201909_SW_5135_neg:scan:6339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325256", "EXTRACTSCAN": "3717", "SCANS": "3717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-2390020000-e4122c14018f0f8568d7"}, "peaks": [[53.191502, 13.0], [56.0037, 13.0], [56.6791, 14.0], [57.194901, 12.0], [57.912498, 12.0], [59.013401, 16.0], [62.080101, 13.0], [69.130798, 12.0], [78.330704, 16.0], [80.4002, 14.0], [80.964996, 16.0], [96.270203, 18.0], [96.960098, 298.0], [96.963402, 25.0], [107.050301, 30.0], [121.029503, 120.0], [127.112801, 142.0], [130.6996, 15.0], [134.031799, 29.0], [134.037201, 282.0], [138.917603, 16.0], [147.008698, 28.0], [150.835403, 13.0], [150.970306, 21.0], [175.678802, 13.0], [205.1595, 25.0], [205.403793, 14.0], [208.160797, 36.0], [208.170807, 15.0], [209.084396, 16.0], [220.6017, 14.0], [233.154694, 90.0], [239.194305, 15.0], [241.002396, 571.0], [277.144501, 999.0], [324.482513, 14.0], [403.388489, 14.0], [437.847595, 14.0], [457.295807, 15.0], [475.30719, 40.0], [501.323212, 18.0], [519.153381, 217.0], [519.294189, 62.0], [519.332703, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 350.2025 Da; putative annotation: N/A; putative formula: C21H27N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325257", "EXTRACTSCAN": "3718", "SCANS": "3718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-7901000000-ef05416d1740366b7987"}, "peaks": [[52.772598, 39.0], [55.439602, 46.0], [56.675301, 37.0], [59.013, 999.0], [59.015999, 53.0], [62.8358, 42.0], [62.980202, 46.0], [71.0131, 107.0], [73.0289, 113.0], [79.306297, 40.0], [85.0289, 121.0], [89.024101, 176.0], [101.0242, 187.0], [103.039902, 185.0], [119.034798, 74.0], [119.900803, 46.0], [124.640701, 54.0], [128.726501, 46.0], [141.091904, 822.0], [163.060898, 205.0], [169.123398, 642.0], [268.31839, 50.0], [305.1604, 245.0], [311.225311, 86.0], [333.192108, 115.0], [360.038208, 53.0], [450.766693, 56.0], [475.285889, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 44.9984 Da; putative annotation: N/A; putative formula: C4H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "155.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P5D:scan:367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325258", "EXTRACTSCAN": "3719", "SCANS": "3719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1900000000-d0db22f9bf15aae7c774"}, "peaks": [[50.6856, 25.0], [53.061699, 22.0], [53.7785, 20.0], [56.899502, 24.0], [59.296398, 25.0], [62.019001, 23.0], [76.969398, 48.0], [80.064499, 22.0], [81.033897, 78.0], [82.177597, 24.0], [85.200104, 25.0], [91.018303, 68.0], [93.376297, 22.0], [94.980003, 33.0], [108.0214, 329.0], [109.029198, 999.0], [110.025101, 240.0], [110.032097, 183.0], [111.008499, 34.0], [111.032799, 889.0], [126.082703, 19.0], [152.381393, 23.0], [155.023193, 766.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 30.0537 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin:scan:2012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325259", "EXTRACTSCAN": "3720", "SCANS": "3720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0091000000-bdd39db1c0311c0c6a5b"}, "peaks": [[108.020302, 11.0], [123.044098, 70.0], [151.039093, 11.0], [215.070297, 11.0], [217.0504, 36.0], [224.767899, 12.0], [229.050201, 34.0], [230.022293, 23.0], [231.029999, 18.0], [244.073395, 46.0], [245.045303, 115.0], [259.097809, 94.0], [259.129913, 17.0], [273.040802, 999.0], [287.055603, 13.0], [288.064301, 570.0], [303.087585, 262.0], [303.123688, 28.0], [303.157288, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 244.0683 Da; putative annotation: N/A; putative formula: C13H14N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_pool_2:scan:2819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325260", "EXTRACTSCAN": "3721", "SCANS": "3721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2790100000-1e2f3de1fc7d94dfb237"}, "peaks": [[53.7612, 12.0], [58.0289, 16.0], [68.994499, 14.0], [74.005898, 192.0], [79.9561, 15.0], [80.964203, 40.0], [112.0215, 239.0], [112.038696, 31.0], [112.984398, 52.0], [116.015999, 12.0], [124.006203, 25.0], [143.063797, 389.0], [144.029099, 62.0], [171.058701, 143.0], [171.0746, 11.0], [205.049194, 15.0], [215.048599, 999.0], [215.065903, 46.0], [215.103699, 18.0], [216.051895, 51.0], [216.087402, 37.0], [250.993607, 14.0], [332.266815, 15.0], [458.226196, 106.0], [459.224609, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 268.1867 Da; putative annotation: N/A; putative formula: C9H20N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_23NEG:scan:5562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325261", "EXTRACTSCAN": "3722", "SCANS": "3722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3930500000-df0b06265e1a6d91cc61"}, "peaks": [[71.013901, 14.0], [85.029602, 333.0], [95.014, 143.0], [96.960297, 147.0], [99.009003, 14.0], [101.024696, 15.0], [103.003899, 17.0], [113.024597, 999.0], [115.003799, 16.0], [131.035202, 38.0], [133.014496, 11.0], [157.014893, 13.0], [175.025299, 269.0], [179.144608, 118.0], [193.035904, 49.0], [223.134705, 343.0], [267.124786, 280.0], [319.265411, 19.0], [363.25531, 57.0], [443.212585, 821.0], [443.317688, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 628.8671 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.903000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325262", "EXTRACTSCAN": "3723", "SCANS": "3723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9500000000-d54a90bf695a84610a47"}, "peaks": [[57.034401, 47.0], [59.013802, 317.0], [59.015499, 12.0], [68.998199, 15.0], [69.034599, 14.0], [71.013901, 534.0], [72.993202, 434.0], [73.029602, 100.0], [75.008904, 448.0], [83.013901, 50.0], [85.029602, 557.0], [87.008904, 139.0], [89.021599, 11.0], [89.024597, 142.0], [95.014, 118.0], [97.029701, 15.0], [99.008904, 236.0], [101.024597, 108.0], [103.0, 11.0], [103.003799, 172.0], [103.040199, 10.0], [111.008904, 14.0], [113.024597, 999.0], [114.027901, 34.0], [115.003799, 75.0], [117.019402, 58.0], [129.019699, 39.0], [131.035202, 75.0], [133.014404, 35.0], [157.014404, 49.0], [163.025208, 12.0], [175.025101, 135.0], [193.035706, 297.0], [215.731003, 14.0], [215.7435, 16.0], [235.046295, 20.0], [289.057312, 21.0], [304.129486, 14.0], [351.057587, 218.0], [352.060486, 21.0], [821.400818, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 714.3125 Da; putative annotation: N/A; putative formula: C36H42N8O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1041.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:10377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325263", "EXTRACTSCAN": "3724", "SCANS": "3724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2349000000-671eb784356f5ad87c3c"}, "peaks": [[50.4496, 10.0], [51.826599, 12.0], [53.377399, 16.0], [53.893799, 11.0], [59.025398, 11.0], [67.499199, 12.0], [79.083, 12.0], [80.694504, 13.0], [83.049599, 148.0], [84.766403, 13.0], [87.044601, 32.0], [95.293198, 13.0], [101.024101, 14.0], [101.060402, 77.0], [109.029198, 51.0], [121.029297, 197.0], [147.044907, 72.0], [179.071106, 81.0], [181.605698, 14.0], [185.381393, 15.0], [192.248505, 14.0], [205.086807, 617.0], [206.0905, 61.0], [312.309601, 14.0], [327.123688, 999.0], [328.126892, 192.0], [390.141602, 17.0], [400.802399, 16.0], [405.855194, 15.0], [463.197113, 55.0], [577.227783, 53.0], [770.120117, 17.0], [907.169983, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 1107.4243 Da; putative annotation: N/A; putative formula: C47H65N9O22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1434.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:8293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325264", "EXTRACTSCAN": "3725", "SCANS": "3725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2249200000-52ec08f385d35f244a18"}, "peaks": [[53.243198, 22.0], [59.012901, 20.0], [59.296799, 18.0], [64.270897, 20.0], [74.814903, 21.0], [77.510902, 22.0], [78.737701, 21.0], [80.520798, 23.0], [83.049599, 90.0], [84.868896, 24.0], [89.024002, 49.0], [104.377197, 24.0], [109.029602, 28.0], [119.156303, 22.0], [121.029297, 176.0], [147.044998, 72.0], [179.071198, 51.0], [184.093597, 24.0], [205.086807, 604.0], [206.090393, 88.0], [226.334595, 32.0], [257.955688, 28.0], [327.123596, 999.0], [328.127411, 295.0], [337.24469, 23.0], [344.811707, 24.0], [391.041107, 25.0], [477.176605, 300.0], [478.180695, 33.0], [562.444092, 35.0], [611.391724, 29.0], [643.013611, 31.0], [699.247803, 24.0], [1181.428833, 31.0], [1424.927979, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 474.1018 Da; putative annotation: N/A; putative formula: C20H26O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:7997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325265", "EXTRACTSCAN": "3726", "SCANS": "3726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3679000000-9be97f37352a5bcaa3b1"}, "peaks": [[52.623901, 35.0], [53.291801, 37.0], [53.719501, 38.0], [54.350101, 32.0], [56.112999, 43.0], [58.669899, 45.0], [59.013199, 38.0], [65.084099, 45.0], [65.980904, 46.0], [83.049797, 142.0], [94.352699, 43.0], [97.191299, 41.0], [100.219704, 50.0], [108.645599, 48.0], [109.029297, 57.0], [112.103699, 44.0], [114.141998, 47.0], [121.029404, 139.0], [125.0243, 111.0], [162.032196, 65.0], [169.014206, 242.0], [177.055496, 64.0], [182.837494, 48.0], [183.029602, 70.0], [190.027298, 58.0], [191.034698, 90.0], [205.0504, 61.0], [205.086899, 357.0], [217.014694, 52.0], [235.024307, 99.0], [249.040405, 183.0], [261.004089, 151.0], [280.189209, 50.0], [293.030609, 187.0], [296.881104, 47.0], [300.998993, 200.0], [302.003113, 67.0], [327.123596, 999.0], [328.127289, 170.0], [335.041901, 51.0], [663.268005, 53.0], [698.505127, 49.0], [781.400574, 57.0], [796.185608, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 506.1631 Da; putative annotation: N/A; putative formula: C19H26N10O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:8097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325266", "EXTRACTSCAN": "3727", "SCANS": "3727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1449000000-00dab60df88ef3693dd5"}, "peaks": [[57.033901, 11.0], [59.0131, 27.0], [71.013199, 27.0], [83.049797, 133.0], [89.024101, 42.0], [91.913803, 15.0], [101.024101, 21.0], [109.029503, 50.0], [113.024399, 13.0], [119.050102, 269.0], [120.053497, 24.0], [121.029404, 171.0], [122.032799, 12.0], [135.045105, 14.0], [147.045105, 79.0], [161.045593, 20.0], [161.060501, 36.0], [163.039795, 26.0], [169.014099, 21.0], [179.071106, 86.0], [189.055893, 12.0], [203.071198, 101.0], [204.0746, 12.0], [205.086807, 621.0], [206.090195, 78.0], [217.087006, 13.0], [299.990387, 10.0], [300.998291, 15.0], [325.092194, 27.0], [325.108307, 279.0], [326.094513, 10.0], [326.111603, 40.0], [327.123596, 999.0], [328.127014, 201.0], [329.130402, 12.0], [507.186798, 67.0], [508.189789, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385679-01_C24H28O13_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-7-[[(4-hydroxy-3-methoxybenzoyl)oxy]methyl]- (delta mass: 524.1568 Da; putative annotation: N/A; putative formula: C24H33N2O5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1047.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_RA5_01_8354:scan:362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325267", "EXTRACTSCAN": "3728", "SCANS": "3728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0900020000-6fa991de3cccb845d7bd"}, "peaks": [[89.024803, 14.0], [93.0355, 22.0], [101.025299, 12.0], [108.020401, 19.0], [113.024597, 25.0], [119.039398, 21.0], [121.066803, 25.0], [123.045502, 143.0], [131.050903, 136.0], [149.060699, 288.0], [152.011795, 42.0], [166.030701, 50.0], [167.035004, 999.0], [168.0383, 18.0], [175.039505, 132.0], [176.041397, 10.0], [193.050095, 138.0], [255.103302, 11.0], [299.093811, 126.0], [300.098297, 31.0], [317.105804, 104.0], [355.1073, 43.0], [361.094604, 37.0], [479.150909, 20.0], [523.148315, 587.0], [524.153076, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cianidanol CollisionEnergy:205060 (delta mass: 424.1368 Da; putative annotation: N/A; putative formula: C18H12N14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325268", "EXTRACTSCAN": "3729", "SCANS": "3729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1970000000-a2b698e5328e3026fee2"}, "peaks": [[57.033901, 34.0], [81.034302, 45.0], [83.013496, 38.0], [93.034401, 22.0], [95.013496, 11.0], [95.050201, 55.0], [97.029404, 100.0], [108.021698, 11.0], [109.029404, 337.0], [121.029503, 52.0], [122.037498, 12.0], [123.045197, 245.0], [125.024399, 182.0], [135.044998, 30.0], [137.024399, 137.0], [138.032593, 11.0], [139.040207, 49.0], [145.029495, 21.0], [146.037399, 21.0], [149.024307, 59.0], [150.032303, 17.0], [151.040207, 129.0], [159.044998, 37.0], [160.052994, 18.0], [161.024597, 18.0], [161.060699, 53.0], [162.032104, 14.0], [163.039795, 10.0], [164.011795, 42.0], [165.019196, 37.0], [167.035004, 16.0], [173.060104, 12.0], [175.039795, 21.0], [175.076202, 25.0], [179.034897, 47.0], [185.060394, 10.0], [187.039902, 47.0], [188.047394, 34.0], [199.076004, 13.0], [201.056107, 13.0], [202.063507, 22.0], [203.034195, 11.0], [203.071396, 130.0], [205.050705, 44.0], [221.081802, 46.0], [227.070999, 12.0], [245.081696, 105.0], [247.060394, 10.0], [279.232605, 11.0], [289.071686, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 212.0719 Da; putative annotation: N/A; putative formula: C9H13N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_F:scan:1530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325269", "EXTRACTSCAN": "3730", "SCANS": "3730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4390000000-1cd4897bb80f7c9c45c5"}, "peaks": [[53.851299, 28.0], [59.012299, 191.0], [60.015999, 25.0], [78.760101, 27.0], [79.955803, 51.0], [80.963699, 125.0], [83.494499, 34.0], [100.884804, 30.0], [116.9272, 210.0], [117.698303, 31.0], [119.015701, 167.0], [157.374496, 31.0], [212.002106, 999.0], [244.832199, 37.0], [277.803009, 36.0], [423.422485, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of azelaic acid CollisionEnergy:205060 (delta mass: 368.3449 Da; putative annotation: N/A; putative formula: C27H44)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.443000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Lipid_Std_mix_neg_82_99-390:scan:10232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325270", "EXTRACTSCAN": "3731", "SCANS": "3731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-e6c0c238c01eaff58113"}, "peaks": [[57.0331, 32.0], [97.064499, 110.0], [123.080399, 41.0], [125.0961, 999.0], [169.086105, 19.0], [187.097, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 184.1098 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:7936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325271", "EXTRACTSCAN": "3732", "SCANS": "3732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qc-4912000000-5021c1351232a2ecaf4a"}, "peaks": [[57.033798, 26.0], [59.011799, 20.0], [59.013199, 394.0], [60.016399, 14.0], [69.033997, 17.0], [71.013298, 254.0], [72.992599, 24.0], [81.033997, 15.0], [85.029099, 35.0], [85.065399, 21.0], [89.024002, 371.0], [91.912003, 14.0], [91.914597, 31.0], [95.049797, 19.0], [101.0242, 230.0], [107.086502, 72.0], [109.102097, 35.0], [113.0243, 100.0], [119.034798, 142.0], [121.102097, 18.0], [127.076202, 44.0], [127.953598, 15.0], [139.112793, 33.0], [143.034805, 15.0], [145.388504, 15.0], [151.003494, 44.0], [155.613007, 15.0], [161.044693, 20.0], [167.068802, 256.0], [171.066193, 26.0], [178.998596, 58.0], [180.592804, 17.0], [183.102295, 999.0], [184.105896, 100.0], [192.066605, 31.0], [193.038895, 19.0], [193.047897, 500.0], [201.113098, 260.0], [211.058304, 44.0], [218.022507, 25.0], [271.024414, 59.0], [273.002289, 17.0], [299.019287, 42.0], [300.027405, 40.0], [304.322388, 16.0], [309.597412, 17.0], [321.024902, 15.0], [343.426788, 17.0], [348.443115, 14.0], [363.16571, 609.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 264.0758 Da; putative annotation: N/A; putative formula: C13H8N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:8720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325272", "EXTRACTSCAN": "3733", "SCANS": "3733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5910000000-90b747d5528488016bde"}, "peaks": [[57.033199, 13.0], [59.012402, 334.0], [71.012398, 138.0], [72.9916, 239.0], [73.028, 73.0], [75.007202, 18.0], [78.957397, 56.0], [85.027802, 167.0], [85.164299, 12.0], [87.007202, 13.0], [87.1213, 12.0], [88.823601, 12.0], [89.022797, 111.0], [95.012199, 56.0], [95.3899, 13.0], [96.967903, 19.0], [98.318298, 12.0], [99.007401, 17.0], [101.022903, 86.0], [103.0019, 127.0], [110.9739, 20.0], [113.022598, 486.0], [115.001999, 16.0], [116.971298, 16.0], [129.017593, 28.0], [129.054001, 17.0], [129.090302, 15.0], [131.033203, 131.0], [133.012604, 57.0], [141.015305, 55.0], [152.993607, 74.0], [157.012695, 39.0], [163.022705, 32.0], [174.9897, 13.0], [175.023102, 79.0], [193.033493, 999.0], [201.300598, 13.0], [210.929703, 81.0], [211.056, 17.0], [211.093094, 26.0], [211.130905, 21.0], [217.001404, 97.0], [224.112396, 16.0], [235.128403, 16.0], [237.090103, 150.0], [293.136414, 18.0], [369.8349, 14.0], [374.99231, 33.0], [375.199493, 21.0], [397.180298, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F6_Cucumber:scan:630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325273", "EXTRACTSCAN": "3734", "SCANS": "3734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-1291255384a0d5af2da7"}, "peaks": [[121.029404, 11.0], [134.036697, 474.0], [137.025406, 48.0], [139.040207, 25.0], [149.060593, 230.0], [161.081406, 12.0], [178.027893, 356.0], [193.050095, 999.0], [227.024399, 11.0], [287.046295, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 256.1652 Da; putative annotation: N/A; putative formula: C18H24O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_28_T10_NEG:scan:1558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325274", "EXTRACTSCAN": "3735", "SCANS": "3735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9410000000-a1f991d640e1636ff3f9"}, "peaks": [[57.033699, 144.0], [57.0341, 182.0], [57.0345, 135.0], [59.012901, 128.0], [59.013401, 143.0], [71.012398, 327.0], [71.013, 553.0], [71.013496, 688.0], [71.014099, 513.0], [71.014702, 288.0], [72.991501, 150.0], [72.992104, 275.0], [72.992699, 383.0], [72.993301, 319.0], [72.993896, 190.0], [75.007103, 186.0], [75.007698, 362.0], [75.008301, 535.0], [75.008904, 489.0], [75.009499, 303.0], [75.010101, 129.0], [85.027802, 279.0], [85.028603, 511.0], [85.029297, 716.0], [85.030098, 607.0], [85.0308, 361.0], [85.031601, 132.0], [87.007797, 149.0], [87.008499, 220.0], [87.0093, 201.0], [95.013901, 133.0], [107.048897, 193.0], [107.050003, 287.0], [107.051003, 267.0], [107.052101, 165.0], [113.021797, 358.0], [113.022903, 684.0], [113.024101, 999.0], [113.0252, 904.0], [113.026299, 557.0], [113.027496, 239.0], [187.005707, 146.0], [187.008102, 146.0], [193.033798, 126.0], [193.036301, 135.0], [255.1521, 152.0], [255.156006, 281.0], [255.159897, 397.0], [255.163696, 341.0], [255.167603, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isokaempferide (delta mass: 600.1247 Da; putative annotation: N/A; putative formula: C20H26N8O10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_RC2_01_2979:scan:336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325275", "EXTRACTSCAN": "3736", "SCANS": "3736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0090000000-6e396ad0fccbb9a64413"}, "peaks": [[120.020203, 10.0], [227.036407, 149.0], [255.032394, 200.0], [256.039215, 28.0], [284.033112, 682.0], [285.036011, 33.0], [299.056793, 999.0], [300.060699, 69.0], [301.062408, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 330.1447 Da; putative annotation: N/A; putative formula: C23H22S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3031:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325276", "EXTRACTSCAN": "3737", "SCANS": "3737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0609000000-d51b81daa319e2cd70d4"}, "peaks": [[121.031303, 23.0], [145.064301, 12.0], [149.058105, 92.0], [163.0755, 37.0], [165.054901, 283.0], [179.070206, 261.0], [235.098099, 13.0], [311.126312, 19.0], [327.125793, 14.0], [329.139404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of naringin CollisionEnergy:102040 (delta mass: 46.0083 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C9_GC9_01_3119:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325277", "EXTRACTSCAN": "3738", "SCANS": "3738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0430290000-a3bee9314964c8a977a3"}, "peaks": [[107.018501, 23.0], [119.050499, 69.0], [150.898407, 18.0], [151.003204, 361.0], [177.018097, 63.0], [187.044296, 23.0], [193.018295, 26.0], [217.014404, 25.0], [217.725998, 23.0], [248.857407, 15.0], [271.06131, 324.0], [295.053314, 15.0], [313.062714, 25.0], [456.664886, 10.0], [459.114197, 233.0], [578.515625, 16.0], [579.172729, 999.0], [579.406494, 26.0], [580.176575, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 512.1171 Da; putative annotation: N/A; putative formula: C25H25N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325278", "EXTRACTSCAN": "3739", "SCANS": "3739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tc-1901000000-8e975356244b1ba43d63"}, "peaks": [[57.034302, 17.0], [59.013599, 60.0], [71.013901, 45.0], [75.008499, 39.0], [85.029404, 168.0], [86.916901, 10.0], [89.0243, 19.0], [92.063202, 13.0], [95.013901, 57.0], [99.008698, 62.0], [103.0037, 79.0], [113.024399, 954.0], [117.019302, 27.0], [123.044998, 40.0], [129.019302, 24.0], [131.034698, 16.0], [157.014404, 18.0], [167.023499, 15.0], [167.034805, 999.0], [175.024597, 441.0], [188.455093, 12.0], [193.035294, 228.0], [335.078796, 33.0], [343.024811, 16.0], [343.067108, 367.0], [354.824585, 11.0], [511.115387, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 410.1743 Da; putative annotation: N/A; putative formula: C25H22N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A8:scan:964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325279", "EXTRACTSCAN": "3740", "SCANS": "3740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9500000000-37d15e4c2a42d9cdec32"}, "peaks": [[51.929699, 113.0], [59.013302, 544.0], [62.652599, 115.0], [63.372501, 118.0], [63.494301, 136.0], [68.105904, 149.0], [71.013496, 321.0], [71.964897, 147.0], [74.465797, 175.0], [80.531197, 143.0], [89.024101, 999.0], [101.024498, 365.0], [108.991203, 166.0], [113.025101, 173.0], [119.035599, 411.0], [138.800003, 168.0], [168.044296, 212.0], [179.056503, 381.0], [217.369797, 152.0], [336.246613, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 280.0697 Da; putative annotation: N/A; putative formula: C12H12N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:3815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325280", "EXTRACTSCAN": "3741", "SCANS": "3741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0554-3490100000-d75a6840ee15c2a30968"}, "peaks": [[50.2794, 22.0], [57.033501, 34.0], [58.0504, 24.0], [59.012798, 37.0], [66.055496, 21.0], [71.638702, 25.0], [81.691704, 26.0], [85.028397, 748.0], [86.165398, 26.0], [92.395798, 23.0], [96.959099, 124.0], [98.954903, 85.0], [108.187401, 25.0], [113.085999, 23.0], [124.114899, 24.0], [129.018295, 101.0], [133.013397, 45.0], [134.023697, 168.0], [140.510803, 21.0], [142.343201, 24.0], [143.093506, 26.0], [147.0289, 42.0], [151.329895, 24.0], [159.428497, 23.0], [160.039398, 46.0], [179.010895, 24.0], [184.953995, 27.0], [191.019104, 770.0], [201.030106, 32.0], [203.045593, 488.0], [209.029602, 999.0], [211.303207, 30.0], [220.885803, 39.0], [222.923706, 24.0], [235.072098, 30.0], [244.953995, 29.0], [247.035706, 616.0], [258.709106, 27.0], [279.062195, 566.0], [439.062408, 254.0], [471.087494, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclopiazonic acid (delta mass: 186.0526 Da; putative annotation: N/A; putative formula: C8H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:2893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325281", "EXTRACTSCAN": "3742", "SCANS": "3742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1907000000-8abfef6c2a1192895a7e"}, "peaks": [[71.0121, 19.0], [79.017502, 14.0], [80.478996, 15.0], [81.033096, 90.0], [83.012497, 36.0], [84.827301, 12.0], [109.028, 210.0], [115.225899, 18.0], [115.546898, 15.0], [125.022697, 32.0], [140.034103, 260.0], [149.745407, 16.0], [153.018005, 21.0], [154.064804, 160.0], [180.065704, 193.0], [185.044693, 222.0], [191.945007, 15.0], [213.576294, 17.0], [215.049194, 18.0], [335.140106, 999.0], [489.167114, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 268.1159 Da; putative annotation: N/A; putative formula: C10H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325282", "EXTRACTSCAN": "3743", "SCANS": "3743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-0a41912c2abd90da44e1"}, "peaks": [[71.0131, 14.0], [73.0289, 87.0], [83.049599, 44.0], [85.028801, 29.0], [87.008301, 18.0], [92.827103, 14.0], [93.033997, 208.0], [99.008499, 29.0], [99.044701, 32.0], [101.023804, 14.0], [111.044502, 132.0], [129.018707, 13.0], [137.023895, 86.0], [143.0345, 28.0], [155.0345, 102.0], [173.045197, 999.0], [173.530502, 48.0], [173.549301, 119.0], [174.048294, 31.0], [175.024902, 26.0], [183.147003, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 367.1988 Da; putative annotation: N/A; putative formula: C23H31NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_E2:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325283", "EXTRACTSCAN": "3744", "SCANS": "3744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh1-9710000000-57e2588e6f4bf39fde43"}, "peaks": [[52.2486, 134.0], [53.441799, 170.0], [59.0131, 636.0], [67.514503, 223.0], [71.013199, 536.0], [89.024101, 999.0], [99.008301, 247.0], [101.024101, 532.0], [113.024902, 253.0], [118.908302, 191.0], [131.035004, 637.0], [149.045898, 585.0], [161.045807, 224.0], [211.009399, 205.0], [223.855301, 202.0], [244.0625, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 588.2951 Da; putative annotation: N/A; putative formula: C34H52S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "763.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:5551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325284", "EXTRACTSCAN": "3745", "SCANS": "3745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2902000000-a16c3eeff95e361e8cda"}, "peaks": [[71.014198, 12.0], [85.030098, 337.0], [87.009201, 11.0], [89.025002, 20.0], [95.014503, 142.0], [101.0252, 19.0], [103.004402, 15.0], [113.025002, 999.0], [115.004501, 38.0], [129.020401, 11.0], [131.035995, 36.0], [133.015305, 60.0], [157.015396, 17.0], [161.134903, 29.0], [175.026199, 428.0], [193.037003, 30.0], [205.125107, 28.0], [381.158813, 528.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 460.0536 Da; putative annotation: N/A; putative formula: C25H17O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_164NEG:scan:4401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325285", "EXTRACTSCAN": "3746", "SCANS": "3746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3921100000-1a3021063a2e8fd00ea8"}, "peaks": [[51.325001, 11.0], [53.999699, 10.0], [54.605701, 12.0], [55.495899, 13.0], [63.962601, 40.0], [69.086403, 12.0], [70.739601, 11.0], [71.014, 37.0], [72.993401, 33.0], [85.027199, 19.0], [85.029999, 304.0], [85.565498, 12.0], [95.014503, 133.0], [101.696999, 14.0], [113.025101, 999.0], [115.004402, 16.0], [120.013199, 326.0], [126.248703, 12.0], [131.035995, 32.0], [133.015198, 25.0], [155.804092, 13.0], [158.979797, 16.0], [175.026093, 427.0], [179.367004, 12.0], [185.024796, 11.0], [193.037094, 32.0], [214.071396, 26.0], [226.967499, 17.0], [250.048294, 131.0], [252.062805, 15.0], [264.064301, 321.0], [269.63501, 12.0], [294.038605, 110.0], [328.026398, 231.0], [351.097198, 31.0], [360.052887, 26.0], [415.059296, 83.0], [428.670898, 14.0], [456.814392, 14.0], [459.0495, 188.0], [494.4021, 12.0], [514.064575, 14.0], [516.078491, 18.0], [546.542419, 12.0], [635.083313, 157.0], [635.487915, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 329.0734 Da; putative annotation: N/A; putative formula: C17H17NO2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325286", "EXTRACTSCAN": "3747", "SCANS": "3747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-3c921ef55c6957f6c278"}, "peaks": [[79.957703, 62.0], [80.9655, 89.0], [132.046204, 39.0], [172.992401, 13.0], [203.002899, 12.0], [212.003693, 999.0], [213.007202, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9,10-Dihydroxy-12Z-octadecenoic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E7:scan:1697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325287", "EXTRACTSCAN": "3748", "SCANS": "3748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1369000000-cbcfaf2e2066afff5da2"}, "peaks": [[50.5495, 15.0], [59.0131, 103.0], [69.505898, 21.0], [71.700897, 16.0], [76.650902, 17.0], [90.763702, 21.0], [124.271698, 20.0], [125.097504, 60.0], [127.112701, 65.0], [129.091904, 33.0], [139.112503, 21.0], [155.107697, 21.0], [165.092697, 45.0], [171.102402, 124.0], [183.102997, 21.0], [183.139206, 65.0], [195.003693, 20.0], [199.098907, 25.0], [201.113205, 653.0], [277.21759, 116.0], [295.227692, 145.0], [295.259186, 24.0], [295.30249, 26.0], [313.238495, 999.0], [323.222504, 28.0], [341.200104, 28.0], [341.269897, 132.0], [341.335602, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 212.0749 Da; putative annotation: N/A; putative formula: C14H13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098368_n:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325288", "EXTRACTSCAN": "3749", "SCANS": "3749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9411000000-29852992a756f3fe90e9"}, "peaks": [[50.104801, 143.0], [52.481499, 131.0], [52.779202, 121.0], [54.662701, 158.0], [59.012299, 716.0], [61.3549, 172.0], [71.012199, 353.0], [73.776802, 173.0], [75.007103, 682.0], [85.028, 182.0], [87.007202, 345.0], [89.022903, 999.0], [101.023003, 357.0], [108.102501, 180.0], [113.023003, 498.0], [119.033203, 237.0], [125.023003, 275.0], [131.070007, 409.0], [143.034195, 275.0], [204.723801, 215.0], [289.071594, 330.0], [323.098907, 624.0], [383.376495, 234.0], [435.174591, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 550.2054 Da; putative annotation: N/A; putative formula: C22H31N8O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-NEB24d:scan:5836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325289", "EXTRACTSCAN": "3750", "SCANS": "3750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3390000000-12cec1372a2ea6400f75"}, "peaks": [[57.032902, 23.0], [59.012199, 10.0], [71.012001, 12.0], [84.019997, 12.0], [85.027802, 387.0], [86.031097, 30.0], [96.958504, 11.0], [129.017899, 46.0], [133.013, 15.0], [147.028397, 42.0], [173.007996, 11.0], [191.0186, 283.0], [192.022202, 25.0], [193.023407, 27.0], [209.029404, 999.0], [210.0327, 53.0], [211.034103, 52.0], [307.122314, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 100.9515 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325290", "EXTRACTSCAN": "3751", "SCANS": "3751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-5900000000-305116e908e9b3b7cc45"}, "peaks": [[57.0331, 22.0], [59.012402, 87.0], [61.9869, 33.0], [68.994202, 75.0], [71.012398, 57.0], [72.991699, 47.0], [73.028, 10.0], [75.002998, 12.0], [75.007301, 464.0], [75.011703, 13.0], [85.028, 42.0], [87.007301, 118.0], [89.023201, 37.0], [99.007301, 71.0], [101.023102, 14.0], [102.987099, 16.0], [105.017899, 23.0], [112.984299, 115.0], [118.964897, 42.0], [128.958298, 72.0], [129.018097, 215.0], [130.982193, 17.0], [132.980606, 19.0], [142.964996, 18.0], [146.960205, 15.0], [158.977493, 19.0], [159.029007, 22.0], [160.975601, 21.0], [165.039505, 24.0], [170.960403, 23.0], [176.970901, 12.0], [177.039505, 36.0], [188.970703, 40.0], [195.050201, 999.0], [196.053604, 61.0], [223.040207, 21.0], [248.992401, 79.0], [249.045502, 29.0], [295.025513, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 326.1574 Da; putative annotation: N/A; putative formula: C13H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:8060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325291", "EXTRACTSCAN": "3752", "SCANS": "3752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2369100000-73a72a90bd721a09b137"}, "peaks": [[51.936798, 31.0], [64.172501, 26.0], [70.579903, 28.0], [71.856003, 32.0], [75.034798, 30.0], [75.607399, 27.0], [76.031601, 27.0], [83.049896, 151.0], [83.620796, 29.0], [109.029404, 64.0], [121.029503, 158.0], [125.028999, 32.0], [125.034302, 40.0], [147.044998, 62.0], [169.013901, 52.0], [179.071594, 86.0], [205.086807, 641.0], [206.090302, 96.0], [242.771805, 34.0], [253.184494, 34.0], [256.837708, 35.0], [300.026611, 59.0], [327.123688, 999.0], [328.127808, 153.0], [477.176086, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 496.1428 Da; putative annotation: N/A; putative formula: C19H28O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325292", "EXTRACTSCAN": "3753", "SCANS": "3753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9510001000-14ded62038a5e5c2e446"}, "peaks": [[55.018902, 34.0], [57.0345, 56.0], [59.013901, 834.0], [59.016998, 23.0], [67.018898, 74.0], [68.998199, 32.0], [69.034599, 33.0], [71.009903, 37.0], [71.013901, 999.0], [72.993103, 36.0], [73.029602, 81.0], [83.013802, 103.0], [84.021797, 22.0], [85.029602, 565.0], [86.001099, 49.0], [87.008797, 245.0], [89.024498, 292.0], [91.461304, 33.0], [95.013901, 118.0], [97.029701, 54.0], [101.024597, 133.0], [111.008904, 90.0], [113.024498, 719.0], [113.0326, 26.0], [115.0401, 21.0], [129.019501, 40.0], [131.034897, 125.0], [139.004105, 58.0], [149.045502, 106.0], [151.061401, 524.0], [151.073593, 28.0], [157.014893, 46.0], [167.088806, 20.0], [173.032104, 21.0], [173.044998, 86.0], [189.040802, 82.0], [201.041, 21.0], [203.056305, 31.0], [215.056107, 50.0], [245.067093, 22.0], [265.093597, 160.0], [265.343994, 20.0], [283.102692, 143.0], [317.088013, 45.0], [397.134613, 78.0], [415.145905, 81.0], [441.968811, 20.0], [587.185425, 96.0], [605.196106, 115.0], [647.204529, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3-Phenyllactic acid (delta mass: 166.0222 Da; putative annotation: N/A; putative formula: C3H6N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL45:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325293", "EXTRACTSCAN": "3754", "SCANS": "3754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0900000000-a864e64ab6921334e90e"}, "peaks": [[72.992302, 59.0], [74.002197, 22.0], [87.007599, 120.0], [103.054802, 201.0], [119.049896, 201.0], [131.069305, 32.0], [147.044601, 999.0], [165.054993, 785.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 154.0938 Da; putative annotation: N/A; putative formula: C8H14N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F4:scan:1054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325294", "EXTRACTSCAN": "3755", "SCANS": "3755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-9820000000-aa7e11fdba8f2b5b24bb"}, "peaks": [[51.5966, 127.0], [56.605499, 132.0], [59.0131, 435.0], [69.463699, 166.0], [70.9086, 165.0], [71.013199, 210.0], [78.958504, 918.0], [83.049599, 275.0], [89.024002, 594.0], [100.518097, 169.0], [101.024101, 232.0], [110.962898, 168.0], [113.024498, 176.0], [119.034897, 380.0], [148.358795, 168.0], [148.548996, 159.0], [171.103104, 214.0], [179.056198, 163.0], [187.097198, 195.0], [189.092407, 723.0], [295.133514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 228.0397 Da; putative annotation: N/A; putative formula: C17H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_85_04:scan:10650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325295", "EXTRACTSCAN": "3756", "SCANS": "3756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-4900000000-9f548fa8d6acccafda4e"}, "peaks": [[58.384899, 35.0], [59.012402, 455.0], [60.6348, 32.0], [62.352798, 31.0], [63.584999, 35.0], [67.466003, 33.0], [68.817902, 84.0], [71.012398, 457.0], [72.0158, 49.0], [77.878998, 34.0], [80.655502, 36.0], [87.007401, 33.0], [89.023102, 999.0], [90.026497, 355.0], [90.318001, 33.0], [100.039101, 506.0], [101.023201, 370.0], [101.042603, 162.0], [101.658501, 31.0], [102.026497, 74.0], [113.0233, 273.0], [114.026604, 141.0], [119.033897, 237.0], [120.037399, 44.0], [124.039703, 34.0], [125.023804, 35.0], [128.034393, 652.0], [129.037796, 431.0], [131.033997, 157.0], [132.037399, 78.0], [142.050201, 165.0], [143.053696, 162.0], [160.734894, 35.0], [161.044998, 62.0], [162.048294, 49.0], [170.045395, 59.0], [171.048492, 54.0], [179.055603, 479.0], [180.059204, 418.0], [182.306503, 36.0], [189.059601, 129.0], [221.066498, 68.0], [222.069595, 68.0], [233.330002, 37.0], [247.8367, 35.0], [255.679901, 37.0], [289.708191, 34.0], [297.333099, 37.0], [314.054108, 34.0], [399.453094, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100678 Quercetin-3-O-glucose-6''-acetate|Quer-3-Glc-6pp-acetate|quercetin-3-O-beta-D-glucopyranosyl-6''-acetate|quercetin 3-(6''-acetylglucoside)|Quercetin 3-(6-O-acetyl-beta-glucoside) (delta mass: 220.0217 Da; putative annotation: N/A; putative formula: C7H8O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:3693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325296", "EXTRACTSCAN": "3757", "SCANS": "3757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-0194060000-0bf2494419918f85579f"}, "peaks": [[87.008797, 20.0], [89.4468, 12.0], [107.013702, 24.0], [109.029701, 16.0], [115.004097, 24.0], [121.029602, 31.0], [151.003693, 118.0], [163.003906, 24.0], [169.014404, 16.0], [178.998596, 43.0], [185.077896, 12.0], [187.8871, 13.0], [211.039703, 19.0], [215.036804, 15.0], [226.026596, 17.0], [227.034897, 43.0], [243.0298, 122.0], [245.045502, 23.0], [254.022003, 48.0], [255.029907, 381.0], [271.024811, 802.0], [283.024109, 21.0], [299.019897, 17.0], [300.027588, 636.0], [301.035492, 116.0], [463.090088, 26.0], [505.098999, 999.0], [512.894775, 13.0], [641.905579, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 532.1647 Da; putative annotation: N/A; putative formula: C33H20N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:14254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325297", "EXTRACTSCAN": "3758", "SCANS": "3758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8610009000-c48bab0cca119c73c7e1"}, "peaks": [[50.298302, 75.0], [52.604801, 72.0], [56.380901, 63.0], [56.856899, 73.0], [59.014198, 293.0], [71.014099, 154.0], [89.024902, 300.0], [97.2453, 63.0], [101.025299, 90.0], [112.2612, 74.0], [113.024902, 110.0], [126.395401, 65.0], [143.035294, 75.0], [179.057404, 262.0], [180.061096, 96.0], [191.502701, 71.0], [221.067993, 186.0], [329.134003, 78.0], [665.218628, 104.0], [666.219727, 999.0], [667.203918, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 266.022 Da; putative annotation: N/A; putative formula: C7H12N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325298", "EXTRACTSCAN": "3759", "SCANS": "3759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9532000000-598f8f43f965680bcc17"}, "peaks": [[58.005501, 14.0], [59.013302, 999.0], [65.002701, 16.0], [71.013496, 157.0], [72.992897, 22.0], [83.013603, 18.0], [83.050102, 35.0], [85.029404, 33.0], [87.008698, 18.0], [89.024399, 218.0], [95.013802, 13.0], [101.024597, 88.0], [107.014, 24.0], [109.0298, 21.0], [113.024498, 69.0], [119.035202, 88.0], [121.0298, 23.0], [125.024597, 18.0], [138.068604, 15.0], [143.035294, 27.0], [145.029297, 18.0], [151.003998, 76.0], [151.077103, 16.0], [152.084198, 13.0], [153.0923, 33.0], [161.025803, 10.0], [161.045395, 76.0], [161.0578, 13.0], [163.039902, 10.0], [178.998505, 26.0], [179.056396, 201.0], [205.123703, 35.0], [223.134705, 32.0], [227.036194, 17.0], [243.030502, 57.0], [245.0457, 16.0], [255.029999, 119.0], [270.497314, 10.0], [271.025391, 251.0], [300.028412, 145.0], [301.036102, 226.0], [385.186493, 71.0], [445.0784, 132.0], [445.138794, 11.0], [445.207886, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 582.1736 Da; putative annotation: N/A; putative formula: C25H35N4O6PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325299", "EXTRACTSCAN": "3760", "SCANS": "3760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9710101000-6f2bdd0846e80e61d6c4"}, "peaks": [[59.012501, 999.0], [67.017502, 83.0], [68.996803, 296.0], [69.033203, 295.0], [69.130402, 249.0], [71.012497, 489.0], [72.991501, 53.0], [85.028, 99.0], [87.007401, 39.0], [89.023003, 273.0], [93.033203, 50.0], [95.012398, 39.0], [95.048897, 201.0], [96.779099, 87.0], [101.023102, 316.0], [111.007202, 83.0], [113.023003, 143.0], [119.033203, 147.0], [121.028, 292.0], [123.043701, 91.0], [127.038902, 37.0], [132.020203, 87.0], [134.035797, 43.0], [139.002304, 102.0], [143.0336, 45.0], [149.022598, 193.0], [150.030899, 174.0], [160.015106, 117.0], [161.044205, 46.0], [165.054092, 125.0], [175.038803, 137.0], [179.055298, 203.0], [179.069, 46.0], [193.048996, 37.0], [193.064194, 68.0], [209.060196, 40.0], [223.060196, 282.0], [225.091904, 59.0], [237.054993, 105.0], [251.071503, 38.0], [329.102509, 121.0], [389.121887, 49.0], [403.125488, 348.0], [484.7258, 38.0], [511.157715, 41.0], [521.16687, 117.0], [673.214417, 424.0], [715.220276, 53.0], [733.22998, 61.0], [761.224182, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-glutamine (delta mass: 221.0914 Da; putative annotation: N/A; putative formula: C9H11N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325300", "EXTRACTSCAN": "3761", "SCANS": "3761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-9e6fa873801f39e50648"}, "peaks": [[58.028301, 25.0], [100.039398, 11.0], [101.023201, 12.0], [125.070999, 79.0], [127.0504, 99.0], [128.034393, 16.0], [143.045303, 58.0], [143.081604, 30.0], [145.061005, 120.0], [169.061295, 127.0], [187.072205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 392.2941 Da; putative annotation: N/A; putative formula: C25H36N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_101NEG:scan:5894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325301", "EXTRACTSCAN": "3762", "SCANS": "3762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3900060000-c23c564d1e5db84a6e12"}, "peaks": [[71.014099, 37.0], [72.993301, 21.0], [75.009003, 21.0], [85.0299, 306.0], [89.024696, 15.0], [95.014297, 110.0], [96.960503, 15.0], [101.024803, 12.0], [113.025002, 999.0], [115.004204, 20.0], [131.035797, 34.0], [133.014893, 40.0], [157.015594, 10.0], [173.473801, 24.0], [175.025894, 401.0], [193.036697, 14.0], [281.251007, 13.0], [282.254486, 14.0], [283.266815, 18.0], [391.287811, 154.0], [499.296204, 11.0], [505.323792, 12.0], [507.333008, 20.0], [508.343414, 15.0], [567.321594, 970.0], [567.46637, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 84.9802 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA20_D_Nocardioides_sp_URHA0020______Run190:scan:2358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325302", "EXTRACTSCAN": "3763", "SCANS": "3763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3910000000-f81ccd7844fa4936e036"}, "peaks": [[51.590199, 50.0], [52.665798, 65.0], [53.1446, 57.0], [54.571499, 48.0], [56.6063, 61.0], [61.9869, 276.0], [74.602798, 57.0], [80.309303, 57.0], [102.083, 63.0], [125.925697, 64.0], [141.070007, 65.0], [142.050003, 244.0], [144.065598, 97.0], [163.565506, 74.0], [188.056107, 999.0], [207.650803, 71.0], [212.848404, 68.0], [225.731796, 76.0], [237.557999, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 424.1196 Da; putative annotation: N/A; putative formula: C24H28O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1014:scan:4697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325303", "EXTRACTSCAN": "3764", "SCANS": "3764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-9506200000-27af73a73a7ec99e3c18"}, "peaks": [[57.033798, 10.0], [58.005402, 53.0], [59.013199, 332.0], [71.013397, 599.0], [72.992699, 78.0], [73.029198, 12.0], [75.008499, 13.0], [83.013496, 18.0], [85.029297, 87.0], [87.008499, 50.0], [89.0242, 764.0], [95.014, 32.0], [101.024498, 395.0], [112.0168, 12.0], [112.986, 13.0], [113.024498, 282.0], [119.034897, 223.0], [125.023598, 11.0], [131.035599, 17.0], [141.017105, 112.0], [143.034897, 17.0], [153.016907, 55.0], [161.045395, 31.0], [166.995697, 16.0], [179.055801, 54.0], [183.027695, 85.0], [198.292694, 11.0], [341.108887, 999.0], [358.010986, 10.0], [363.0914, 370.0], [407.080811, 36.0], [423.112091, 436.0], [423.1698, 21.0], [481.941986, 13.0], [705.206421, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 209.9937 Da; putative annotation: N/A; putative formula: C6H11O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2A:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325304", "EXTRACTSCAN": "3765", "SCANS": "3765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-7c8a816a6dbceadbd655"}, "peaks": [[69.034203, 12.0], [71.013603, 13.0], [81.034302, 63.0], [99.044899, 15.0], [108.0215, 15.0], [109.029297, 367.0], [111.008499, 17.0], [127.039803, 671.0], [171.029602, 999.0], [381.022888, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 442.2232 Da; putative annotation: N/A; putative formula: C21H35N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325305", "EXTRACTSCAN": "3766", "SCANS": "3766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-067i-6900610000-fbd8494f96b4bd518ee1"}, "peaks": [[59.014099, 700.0], [69.226501, 52.0], [71.014, 295.0], [89.024696, 372.0], [96.0439, 43.0], [101.025101, 215.0], [112.765602, 46.0], [113.0252, 162.0], [119.035896, 163.0], [166.028198, 203.0], [179.057098, 104.0], [181.051407, 999.0], [205.122604, 68.0], [387.109192, 131.0], [402.132294, 192.0], [417.157501, 705.0], [441.21521, 360.0], [472.187714, 51.0], [517.267822, 103.0], [535.279419, 107.0], [543.670288, 54.0], [621.277283, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385059-01!5,7-dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one (delta mass: 548.1428 Da; putative annotation: N/A; putative formula: C26H20N12O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1095.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_BA11_01_3253:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325306", "EXTRACTSCAN": "3767", "SCANS": "3767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0005290000-9178957f17f7ba6e9fb3"}, "peaks": [[283.644897, 12.0], [291.063507, 16.0], [295.067688, 11.0], [307.05661, 25.0], [308.0625, 10.0], [309.080414, 49.0], [312.064606, 32.0], [319.061493, 11.0], [324.104797, 10.0], [337.071686, 242.0], [339.09021, 10.0], [349.073608, 23.0], [367.082397, 217.0], [368.09259, 23.0], [379.090698, 34.0], [397.093994, 32.0], [409.090515, 43.0], [427.102814, 55.0], [428.112915, 16.0], [457.115814, 107.0], [487.128113, 94.0], [529.118103, 15.0], [546.789612, 15.0], [547.145996, 999.0], [548.151611, 190.0], [549.146973, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 780.3947 Da; putative annotation: N/A; putative formula: C41H56N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-SA3-CC:scan:6522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325307", "EXTRACTSCAN": "3768", "SCANS": "3768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-81cdd89515b2d1b33b00"}, "peaks": [[71.0121, 18.0], [85.027901, 262.0], [89.023003, 21.0], [92.108498, 22.0], [95.012398, 84.0], [103.002197, 31.0], [113.023003, 999.0], [175.023697, 332.0], [175.038803, 17.0], [325.077789, 20.0], [647.344116, 11.0], [955.419983, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 533.1627 Da; putative annotation: N/A; putative formula: C36H23NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "724.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:QC3:scan:5972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325308", "EXTRACTSCAN": "3769", "SCANS": "3769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-5e7290e7cd22784afe5a"}, "peaks": [[50.579899, 38.0], [57.0331, 95.0], [71.643501, 37.0], [84.019897, 43.0], [85.028, 999.0], [86.031403, 154.0], [87.683502, 36.0], [92.107399, 98.0], [92.112701, 54.0], [104.164001, 38.0], [124.038498, 40.0], [129.018204, 65.0], [146.221802, 43.0], [147.028702, 85.0], [191.018799, 327.0], [193.050095, 87.0], [219.8069, 46.0], [232.651993, 46.0], [614.400574, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mitoxantrone (delta mass: 57.9583 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_MXT:scan:961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325309", "EXTRACTSCAN": "3770", "SCANS": "3770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008c-0019200000-7db56e10f301f3b82ebd"}, "peaks": [[50.511902, 19.0], [153.5327, 20.0], [188.728699, 17.0], [224.221298, 31.0], [276.055389, 28.0], [277.060303, 23.0], [279.076111, 51.0], [291.081299, 27.0], [295.071808, 217.0], [297.084595, 24.0], [310.094788, 30.0], [342.121307, 177.0], [343.129089, 78.0], [352.13031, 190.0], [364.130402, 94.0], [369.132599, 64.0], [370.140686, 584.0], [383.148499, 999.0], [425.183594, 52.0], [443.19339, 516.0], [501.15509, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 264.2435 Da; putative annotation: N/A; putative formula: C14H28N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1052.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:851_SPC-WM_n:scan:7466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325310", "EXTRACTSCAN": "3771", "SCANS": "3771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1390200000-1b70c3a9d74e99f5ad74"}, "peaks": [[78.958298, 240.0], [94.103104, 11.0], [96.968498, 48.0], [134.985001, 12.0], [152.995102, 499.0], [162.732895, 12.0], [281.248413, 359.0], [283.264099, 999.0], [305.042999, 36.0], [307.265686, 61.0], [309.279694, 32.0], [417.237488, 25.0], [419.256805, 216.0], [435.251312, 15.0], [437.268005, 115.0], [701.51123, 25.0], [836.402893, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 300.1575 Da; putative annotation: N/A; putative formula: C15H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325311", "EXTRACTSCAN": "3772", "SCANS": "3772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-3f382160b15f10d8b278"}, "peaks": [[58.005299, 18.0], [59.013199, 999.0], [71.013397, 167.0], [72.992699, 31.0], [85.029297, 30.0], [87.008598, 22.0], [89.0242, 246.0], [95.014, 13.0], [101.024399, 79.0], [113.024498, 77.0], [119.035004, 92.0], [131.035004, 12.0], [143.0354, 25.0], [161.045593, 28.0], [179.056107, 68.0], [389.184113, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 150.0527 Da; putative annotation: N/A; putative formula: C5H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Final:scan:9818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325312", "EXTRACTSCAN": "3773", "SCANS": "3773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-7930000000-040151df77806c04aa28"}, "peaks": [[59.013302, 103.0], [71.013397, 64.0], [83.050003, 627.0], [84.053299, 35.0], [89.0242, 129.0], [93.0345, 23.0], [95.050102, 12.0], [113.024498, 11.0], [131.034897, 11.0], [149.045502, 11.0], [189.091995, 999.0], [190.095398, 136.0], [295.133789, 347.0], [296.137085, 87.0], [300.027405, 35.0], [301.035004, 26.0], [315.159485, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 57.9582 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:3793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325313", "EXTRACTSCAN": "3774", "SCANS": "3774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00no-1920000000-7c2a9f65f6bcba91309d"}, "peaks": [[92.050697, 517.0], [100.0429, 227.0], [116.049202, 762.0], [117.0522, 123.0], [142.063202, 556.0], [142.074203, 68.0], [153.056595, 140.0], [156.061203, 159.0], [156.066605, 248.0], [156.089096, 71.0], [168.082993, 37.0], [181.067596, 76.0], [181.076996, 267.0], [183.097198, 441.0], [184.089996, 38.0], [185.106201, 999.0], [229.098099, 966.0], [251.072693, 180.0], [287.059601, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 629.616 Da; putative annotation: N/A; putative formula: C37H75N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "808.672000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_E_1_NEG_C18:scan:13772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325314", "EXTRACTSCAN": "3775", "SCANS": "3775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9653001000-25046d21cab3a5f4e15a"}, "peaks": [[59.013599, 999.0], [71.013702, 529.0], [89.0242, 819.0], [90.449402, 175.0], [101.0243, 414.0], [108.0812, 211.0], [113.0243, 235.0], [119.035004, 368.0], [143.911194, 181.0], [149.330994, 173.0], [184.123398, 217.0], [241.0121, 361.0], [255.234497, 619.0], [257.674011, 266.0], [265.078888, 212.0], [331.265503, 276.0], [337.795288, 201.0], [392.391907, 424.0], [646.621277, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Daidzein (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_508:scan:6753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325315", "EXTRACTSCAN": "3776", "SCANS": "3776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-3590000000-c7cf13044ba1b5d68707"}, "peaks": [[56.022099, 38.0], [60.713799, 47.0], [64.043503, 41.0], [66.606499, 42.0], [74.101799, 44.0], [79.9571, 71.0], [91.018898, 346.0], [91.040199, 51.0], [93.034798, 51.0], [93.408203, 39.0], [93.413902, 43.0], [96.960197, 51.0], [99.925797, 52.0], [117.034401, 44.0], [118.966301, 154.0], [122.250603, 46.0], [132.022003, 117.0], [133.029694, 242.0], [135.008896, 147.0], [146.961197, 72.0], [150.1875, 42.0], [153.019608, 123.0], [169.065903, 84.0], [180.057999, 123.0], [195.045303, 115.0], [196.053207, 132.0], [197.061401, 177.0], [208.053207, 364.0], [209.060593, 229.0], [214.926895, 75.0], [223.039597, 271.0], [224.048294, 377.0], [225.055695, 155.0], [251.032501, 45.0], [253.0504, 999.0], [253.0746, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-desmethyl-naproxen (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325316", "EXTRACTSCAN": "3777", "SCANS": "3777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1910000000-1e6bcef930007e0bdd7f"}, "peaks": [[58.022499, 12.0], [61.491402, 11.0], [64.889702, 16.0], [77.370598, 17.0], [77.943703, 15.0], [79.957497, 151.0], [94.072098, 15.0], [96.9608, 25.0], [103.548698, 15.0], [115.056297, 81.0], [118.6772, 14.0], [124.229698, 14.0], [129.287598, 14.0], [138.086395, 15.0], [141.072403, 110.0], [143.051498, 188.0], [148.814697, 14.0], [156.059204, 31.0], [156.505905, 14.0], [158.038193, 19.0], [167.050903, 27.0], [169.066696, 999.0], [169.081207, 33.0], [170.069702, 149.0], [171.082397, 314.0], [172.085098, 22.0], [215.071793, 206.0], [216.076401, 34.0], [262.964508, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 295.0637 Da; putative annotation: N/A; putative formula: C13H17N3O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325317", "EXTRACTSCAN": "3778", "SCANS": "3778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9210000000-1bf56ad1ff9fb17fedf5"}, "peaks": [[57.975498, 27.0], [66.082603, 23.0], [72.113403, 21.0], [73.668999, 29.0], [79.426102, 21.0], [79.957603, 999.0], [80.965401, 272.0], [94.030296, 45.0], [96.960899, 210.0], [97.100304, 26.0], [104.850403, 24.0], [108.046303, 48.0], [111.289001, 22.0], [126.9058, 137.0], [132.046402, 120.0], [137.025299, 104.0], [160.235703, 24.0], [163.399002, 26.0], [170.682297, 22.0], [183.257004, 28.0], [212.003098, 323.0], [213.006302, 40.0], [316.738098, 34.0], [409.063599, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 260.0305 Da; putative annotation: N/A; putative formula: C10H8N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325318", "EXTRACTSCAN": "3779", "SCANS": "3779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9201000000-17c45d39c135af3ba928"}, "peaks": [[55.0186, 112.0], [56.3106, 78.0], [57.034199, 88.0], [59.013802, 771.0], [60.273899, 59.0], [63.0364, 59.0], [68.262497, 72.0], [71.013901, 802.0], [72.993301, 999.0], [73.029503, 132.0], [75.008698, 104.0], [78.627502, 76.0], [78.959297, 505.0], [85.0299, 698.0], [86.5383, 73.0], [87.009003, 62.0], [87.123901, 62.0], [89.025002, 86.0], [91.995903, 74.0], [95.014503, 96.0], [96.9702, 86.0], [101.025299, 83.0], [103.0047, 100.0], [113.025398, 429.0], [119.215202, 72.0], [125.814201, 80.0], [146.877396, 67.0], [163.023697, 71.0], [193.035995, 572.0], [316.76709, 79.0], [351.577911, 78.0], [355.089111, 838.0], [382.345215, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 100.0152 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:2104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325319", "EXTRACTSCAN": "3780", "SCANS": "3780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-3920000000-7c3c000a01395905a08b"}, "peaks": [[56.029701, 29.0], [59.901699, 28.0], [67.522903, 307.0], [74.0242, 207.0], [78.958397, 167.0], [82.904999, 30.0], [86.024399, 56.0], [88.164398, 25.0], [89.568298, 27.0], [99.056, 116.0], [113.919296, 28.0], [128.035004, 641.0], [132.905197, 140.0], [143.045807, 999.0], [145.061203, 55.0], [146.0457, 138.0], [153.065994, 38.0], [160.006699, 362.0], [167.045502, 58.0], [167.082596, 43.0], [177.033295, 49.0], [179.045898, 237.0], [185.056, 39.0], [210.088104, 264.0], [254.078598, 204.0], [272.087585, 187.0], [284.642303, 32.0], [288.064514, 35.0], [306.076294, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 206.1308 Da; putative annotation: N/A; putative formula: C13H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:3346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325320", "EXTRACTSCAN": "3781", "SCANS": "3781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9620000000-8b6a9c0d7b2dfb32733a"}, "peaks": [[57.033199, 71.0], [59.012501, 842.0], [71.012398, 606.0], [72.991699, 741.0], [73.028, 182.0], [75.007301, 238.0], [77.827698, 60.0], [85.028099, 880.0], [86.869797, 58.0], [87.007401, 213.0], [89.023003, 295.0], [95.012497, 135.0], [99.007301, 196.0], [101.023201, 271.0], [103.002197, 369.0], [107.096703, 60.0], [113.023003, 999.0], [117.017799, 115.0], [125.024002, 63.0], [131.033493, 185.0], [133.013107, 145.0], [145.028503, 152.0], [151.039093, 140.0], [179.070602, 228.0], [182.782898, 68.0], [193.034897, 395.0], [203.611206, 81.0], [205.050003, 92.0], [205.086594, 93.0], [223.061096, 496.0], [223.097107, 259.0], [253.811203, 67.0], [319.081512, 83.0], [319.824188, 66.0], [386.60321, 73.0], [399.165314, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 328.2271 Da; putative annotation: N/A; putative formula: C19H28N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325321", "EXTRACTSCAN": "3782", "SCANS": "3782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0697000000-263f249095dfe292207b"}, "peaks": [[90.002296, 29.0], [99.057503, 23.0], [128.036896, 175.0], [143.045197, 239.0], [146.048798, 37.0], [160.007004, 86.0], [162.017899, 19.0], [162.052597, 58.0], [175.0401, 30.0], [177.029999, 40.0], [179.047195, 111.0], [184.1026, 31.0], [185.055206, 31.0], [197.057297, 42.0], [206.044098, 65.0], [210.086395, 180.0], [213.030807, 33.0], [242.080704, 12.0], [254.076904, 228.0], [272.089996, 504.0], [288.068115, 160.0], [306.075897, 999.0], [307.086212, 26.0], [471.142303, 16.0], [634.302612, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gluconic acid CollisionEnergy:102040 (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325322", "EXTRACTSCAN": "3783", "SCANS": "3783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-7900000000-6a18fd1a8f773c9ebfb7"}, "peaks": [[57.033798, 27.0], [59.013199, 48.0], [71.013298, 63.0], [72.992599, 61.0], [75.008301, 679.0], [85.029099, 41.0], [87.0084, 99.0], [89.0242, 39.0], [99.008904, 58.0], [121.029297, 27.0], [129.019302, 224.0], [137.024399, 15.0], [138.031998, 25.0], [139.040207, 29.0], [159.030197, 20.0], [177.0401, 21.0], [195.050995, 999.0], [301.093292, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 244.168 Da; putative annotation: N/A; putative formula: C14H28O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:5474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325323", "EXTRACTSCAN": "3784", "SCANS": "3784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3920100000-97677f1761e8d2560909"}, "peaks": [[51.165699, 11.0], [71.014099, 60.0], [72.993202, 35.0], [73.780296, 11.0], [75.009003, 15.0], [85.0299, 351.0], [87.009102, 16.0], [89.024696, 31.0], [93.239601, 11.0], [95.014397, 140.0], [96.960403, 17.0], [99.009102, 27.0], [103.004097, 17.0], [106.007599, 11.0], [113.025101, 999.0], [115.004204, 26.0], [116.682999, 12.0], [121.030098, 15.0], [129.019897, 15.0], [131.035599, 27.0], [133.014999, 49.0], [153.129303, 30.0], [154.084793, 10.0], [163.778595, 10.0], [175.017593, 18.0], [175.025894, 255.0], [181.161102, 175.0], [193.036697, 32.0], [243.161896, 382.0], [243.197693, 24.0], [329.1633, 14.0], [339.991302, 11.0], [367.418701, 13.0], [375.329407, 32.0], [401.309601, 36.0], [419.194, 64.0], [419.221008, 87.0], [419.320404, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 146.0382 Da; putative annotation: N/A; putative formula: C2H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:1057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325324", "EXTRACTSCAN": "3785", "SCANS": "3785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0900000000-5184a73732a604f4a1ea"}, "peaks": [[57.034698, 12.0], [59.014099, 27.0], [72.993401, 31.0], [75.009102, 125.0], [85.0298, 41.0], [99.0093, 33.0], [119.050797, 366.0], [119.061798, 16.0], [121.030502, 12.0], [129.020096, 79.0], [147.030807, 122.0], [149.046707, 20.0], [163.040802, 999.0], [165.041199, 884.0], [174.957001, 28.0], [181.978897, 11.0], [239.019104, 10.0], [240.999603, 10.0], [274.882904, 10.0], [310.821686, 10.0], [311.077515, 23.0], [311.1633, 13.0], [311.205414, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 46.0044 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_66RM_BESC-847-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run794:scan:2182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325325", "EXTRACTSCAN": "3786", "SCANS": "3786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0600090000-230f9d45049247eadc97"}, "peaks": [[83.050201, 30.0], [109.029602, 21.0], [111.045197, 64.0], [121.029503, 370.0], [121.034698, 10.0], [123.045197, 52.0], [137.024506, 111.0], [155.035004, 125.0], [389.124512, 10.0], [405.119385, 97.0], [421.114288, 18.0], [527.155701, 999.0], [527.195984, 13.0], [573.161682, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 458.3397 Da; putative annotation: N/A; putative formula: C29H46O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:6745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325326", "EXTRACTSCAN": "3787", "SCANS": "3787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6900000000-b2c0470fd0278c1c3970"}, "peaks": [[59.0126, 139.0], [69.459801, 145.0], [69.464104, 137.0], [71.012703, 235.0], [78.957497, 155.0], [89.023003, 93.0], [96.780296, 79.0], [101.023003, 136.0], [107.802101, 42.0], [109.269997, 45.0], [119.431801, 41.0], [136.491806, 45.0], [151.059998, 999.0], [166.357803, 42.0], [167.744095, 48.0], [220.205704, 41.0], [278.501007, 38.0], [313.143311, 77.0], [370.502411, 49.0], [411.330597, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:IA000202 12-HEPE (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:05_EPA_ester_V70_NMBHA_F2_phosphite:scan:3712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325327", "EXTRACTSCAN": "3788", "SCANS": "3788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2429000000-820f0ce632625bde901b"}, "peaks": [[54.427502, 57.0], [66.669296, 56.0], [75.545403, 57.0], [89.194397, 53.0], [91.469803, 65.0], [135.117599, 88.0], [152.785202, 53.0], [165.388397, 56.0], [166.380295, 68.0], [179.107605, 276.0], [193.781097, 66.0], [200.414902, 63.0], [208.110001, 79.0], [255.212402, 87.0], [298.319397, 64.0], [299.201508, 89.0], [317.212585, 999.0], [333.222504, 63.0], [353.200409, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hispidulin 7-glucuronide (delta mass: 287.086 Da; putative annotation: N/A; putative formula: C11H18N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "762.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Medicago-5-449-3b-R_IR02_rerun_219:scan:3075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325328", "EXTRACTSCAN": "3789", "SCANS": "3789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-2290800200-e6a3c29b667e413d70d7"}, "peaks": [[53.050499, 16.0], [53.6189, 14.0], [55.073502, 17.0], [71.0121, 29.0], [75.007103, 16.0], [83.751602, 19.0], [85.027802, 85.0], [95.012497, 37.0], [99.007103, 41.0], [103.002502, 24.0], [113.023003, 173.0], [175.023895, 83.0], [181.230103, 17.0], [284.032013, 183.0], [299.056091, 866.0], [475.088593, 999.0], [482.343811, 20.0], [536.605103, 20.0], [749.406799, 19.0], [762.1745, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 82.0032 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D20_NEG:scan:4088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325329", "EXTRACTSCAN": "3790", "SCANS": "3790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-a926df7401df321c59e8"}, "peaks": [[58.397301, 28.0], [60.167198, 27.0], [66.189903, 30.0], [68.445999, 25.0], [74.724503, 27.0], [81.277397, 29.0], [93.045303, 153.0], [94.153503, 31.0], [99.520599, 28.0], [108.055901, 46.0], [110.071503, 41.0], [114.960297, 28.0], [126.395699, 30.0], [136.0504, 38.0], [137.034897, 129.0], [154.061295, 999.0], [154.343002, 29.0], [162.112198, 27.0], [167.105301, 29.0], [199.572296, 31.0], [235.290298, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 146.0366 Da; putative annotation: trans-2-Hydroxycinnamic acid; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:7688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325330", "EXTRACTSCAN": "3791", "SCANS": "3791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1900000000-c17c91bed13181d81f80"}, "peaks": [[57.033901, 16.0], [59.0131, 24.0], [71.013298, 12.0], [72.9925, 20.0], [73.028999, 10.0], [75.008202, 162.0], [85.029099, 29.0], [87.008301, 15.0], [89.024101, 10.0], [91.912697, 11.0], [99.0084, 23.0], [119.050102, 337.0], [120.053497, 41.0], [129.019302, 112.0], [145.029297, 10.0], [147.0298, 116.0], [149.045593, 12.0], [151.040207, 11.0], [163.039993, 836.0], [164.043304, 91.0], [165.040298, 999.0], [166.043594, 47.0], [174.955597, 13.0], [179.035095, 17.0], [181.087006, 40.0], [183.029694, 11.0], [191.034698, 10.0], [207.029602, 17.0], [235.024902, 15.0], [281.02951, 13.0], [311.040405, 13.0], [311.076996, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 86.037 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-B-CC:scan:4627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325331", "EXTRACTSCAN": "3792", "SCANS": "3792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-9760000000-fb9e11b05cba66b94a46"}, "peaks": [[58.004601, 28.0], [59.012402, 288.0], [59.708199, 20.0], [63.765499, 20.0], [67.914497, 21.0], [70.558701, 21.0], [71.012299, 303.0], [76.058502, 26.0], [85.028, 238.0], [89.022903, 388.0], [89.2397, 24.0], [92.110298, 93.0], [92.636902, 24.0], [95.012199, 21.0], [101.023003, 255.0], [101.309502, 26.0], [103.038696, 568.0], [103.387604, 25.0], [107.167603, 27.0], [113.023201, 111.0], [119.033699, 182.0], [147.414307, 24.0], [165.066605, 38.0], [198.274796, 24.0], [265.093414, 999.0], [265.122192, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 486.1594 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096970_n:scan:166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325332", "EXTRACTSCAN": "3793", "SCANS": "3793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11ca-9713000000-ed6b65af02765d425e8a"}, "peaks": [[55.9492, 190.0], [59.012402, 502.0], [71.012398, 482.0], [73.028198, 331.0], [80.066597, 174.0], [88.259102, 187.0], [89.022797, 786.0], [96.958504, 702.0], [96.967903, 226.0], [101.022903, 999.0], [104.137398, 196.0], [113.023102, 294.0], [119.033897, 189.0], [143.033401, 258.0], [161.044601, 697.0], [179.055298, 484.0], [221.066101, 437.0], [325.321991, 276.0], [341.107788, 383.0], [383.119995, 677.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 130.0266 Da; putative annotation: ALPHA-HYDROXYGLUTARIC ACID; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:4541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325333", "EXTRACTSCAN": "3794", "SCANS": "3794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9803000000-f5e5aaf468f613ba51d9"}, "peaks": [[51.520199, 26.0], [54.4193, 30.0], [55.2728, 25.0], [55.5886, 29.0], [59.012299, 580.0], [71.012199, 238.0], [73.027802, 35.0], [74.8909, 37.0], [85.027901, 684.0], [89.022697, 314.0], [92.019501, 33.0], [92.110703, 66.0], [101.022797, 178.0], [106.127502, 31.0], [113.022797, 131.0], [119.033699, 181.0], [129.018005, 999.0], [129.054504, 147.0], [137.391098, 32.0], [140.596695, 32.0], [143.254898, 37.0], [147.065201, 82.0], [161.044098, 37.0], [194.190994, 36.0], [205.003403, 36.0], [227.996002, 35.0], [309.082306, 286.0], [309.119293, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 444.2146 Da; putative annotation: Aceroside VII; putative formula: C25H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_24:scan:519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325334", "EXTRACTSCAN": "3795", "SCANS": "3795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05w0-9801000000-25efa090b7042abc40ae"}, "peaks": [[59.012402, 555.0], [71.012398, 506.0], [72.991699, 19.0], [73.027901, 16.0], [83.012299, 18.0], [85.028198, 36.0], [87.007401, 38.0], [89.023003, 999.0], [95.012398, 24.0], [101.023003, 414.0], [113.023102, 319.0], [119.0336, 431.0], [131.0336, 56.0], [143.033798, 125.0], [149.044403, 40.0], [161.044495, 127.0], [179.055099, 454.0], [341.1763, 31.0], [353.176086, 21.0], [366.649506, 10.0], [369.205414, 16.0], [371.185699, 34.0], [397.202209, 221.0], [415.213287, 142.0], [571.878479, 11.0], [577.265198, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 328.1152 Da; putative annotation: Aucubin; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:3890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325335", "EXTRACTSCAN": "3796", "SCANS": "3796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7921000000-b45545a0f0f37b7c96ba"}, "peaks": [[55.9725, 69.0], [59.013199, 619.0], [63.0424, 68.0], [64.718597, 68.0], [68.635902, 80.0], [70.983101, 73.0], [71.013298, 979.0], [72.992699, 175.0], [75.754097, 68.0], [78.9561, 79.0], [80.009903, 74.0], [82.848503, 77.0], [85.029404, 196.0], [87.008499, 111.0], [88.723503, 73.0], [89.024101, 849.0], [93.034401, 163.0], [95.707497, 72.0], [101.024399, 534.0], [113.0243, 281.0], [115.0541, 78.0], [116.071602, 206.0], [119.035004, 339.0], [121.029404, 781.0], [121.278099, 74.0], [122.085602, 158.0], [123.045197, 848.0], [125.024597, 141.0], [153.443695, 87.0], [161.045502, 118.0], [179.056595, 743.0], [182.197296, 89.0], [191.821304, 99.0], [197.412399, 104.0], [261.145508, 124.0], [285.098114, 999.0], [293.039307, 97.0], [306.7854, 78.0], [316.14679, 91.0], [320.201599, 86.0], [323.100098, 464.0], [337.211395, 78.0], [338.533691, 103.0], [348.029694, 86.0], [494.532013, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Tartaric acid (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_60_Top10_posneg:scan:1693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325336", "EXTRACTSCAN": "3797", "SCANS": "3797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-f0fc09adc37e79459812"}, "peaks": [[59.0131, 17.0], [59.013302, 24.0], [59.0135, 21.0], [72.991798, 21.0], [72.992104, 59.0], [72.992401, 132.0], [72.992699, 213.0], [72.992996, 237.0], [72.993301, 162.0], [72.993599, 83.0], [72.993896, 19.0], [87.007698, 48.0], [87.008102, 115.0], [87.008499, 190.0], [87.008904, 226.0], [87.0093, 163.0], [87.009697, 89.0], [87.010101, 24.0], [103.003098, 21.0], [103.003601, 31.0], [103.004097, 29.0], [103.004601, 18.0], [105.019302, 17.0], [108.020302, 25.0], [108.020798, 59.0], [108.021301, 96.0], [108.021896, 110.0], [108.0224, 77.0], [108.022903, 41.0], [149.004196, 17.0], [149.005096, 20.0], [149.005905, 55.0], [149.006805, 200.0], [149.007599, 510.0], [149.008499, 845.0], [149.009399, 999.0], [149.010193, 719.0], [149.011093, 397.0], [149.011902, 123.0], [149.012802, 35.0], [149.013702, 18.0], [167.032593, 25.0], [167.0336, 51.0], [167.034698, 79.0], [167.035706, 77.0], [167.036697, 49.0], [167.037704, 23.0], [246.990005, 18.0], [246.991898, 24.0], [246.993698, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 126.0324 Da; putative annotation: N/A; putative formula: C7H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_87_Top10_posneg:scan:1069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325337", "EXTRACTSCAN": "3798", "SCANS": "3798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9500000000-f5900bd11e517bc5b35d"}, "peaks": [[59.013199, 215.0], [59.013401, 269.0], [59.013599, 199.0], [71.012703, 144.0], [71.013, 403.0], [71.013298, 691.0], [71.013603, 905.0], [71.013901, 713.0], [71.014198, 415.0], [72.992104, 319.0], [72.992401, 648.0], [72.992699, 999.0], [72.992996, 998.0], [72.993301, 637.0], [72.993599, 298.0], [75.008301, 175.0], [75.008598, 205.0], [75.008904, 145.0], [85.028702, 221.0], [85.028999, 420.0], [85.029404, 611.0], [85.0298, 548.0], [85.030197, 335.0], [85.030502, 137.0], [89.024101, 148.0], [89.024498, 181.0], [101.023903, 149.0], [101.024399, 196.0], [101.024803, 152.0], [103.003098, 230.0], [103.003601, 328.0], [103.004097, 285.0], [103.004601, 172.0], [113.023201, 292.0], [113.023697, 557.0], [113.0243, 813.0], [113.024902, 735.0], [113.025497, 452.0], [113.026001, 192.0], [131.034698, 186.0], [131.0354, 181.0], [193.032303, 139.0], [193.0336, 305.0], [193.034805, 485.0], [193.036102, 505.0], [193.037399, 332.0], [193.038605, 166.0], [319.138, 214.0], [319.140686, 276.0], [319.143402, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 234.1617 Da; putative annotation: N/A; putative formula: C15H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325338", "EXTRACTSCAN": "3799", "SCANS": "3799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-3910100000-22a384668faf1443155e"}, "peaks": [[53.207298, 14.0], [59.013599, 176.0], [70.045898, 17.0], [71.013802, 105.0], [72.993103, 213.0], [73.029198, 44.0], [73.696503, 15.0], [75.008499, 25.0], [76.950401, 14.0], [79.5569, 15.0], [85.029404, 142.0], [89.0243, 151.0], [95.013702, 48.0], [99.008301, 31.0], [101.024399, 77.0], [103.003601, 179.0], [113.024399, 669.0], [118.082901, 17.0], [129.019394, 33.0], [131.034698, 122.0], [133.014206, 50.0], [137.804504, 19.0], [157.014099, 49.0], [163.025406, 26.0], [175.024597, 148.0], [193.035294, 999.0], [251.128006, 36.0], [251.165695, 254.0], [277.4646, 20.0], [299.177399, 26.0], [325.556, 20.0], [342.980499, 38.0], [427.194214, 459.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 490.3328 Da; putative annotation: N/A; putative formula: C26H50O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.389000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325339", "EXTRACTSCAN": "3800", "SCANS": "3800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tr-9600002000-66df122306f1d4f7b84c"}, "peaks": [[51.6241, 82.0], [56.007999, 89.0], [56.9902, 74.0], [59.012699, 467.0], [59.7855, 79.0], [61.763599, 76.0], [62.1297, 87.0], [66.788597, 83.0], [67.686996, 506.0], [71.012604, 460.0], [89.023102, 999.0], [97.005898, 110.0], [99.9105, 95.0], [101.023003, 373.0], [113.023003, 285.0], [119.033798, 479.0], [140.400696, 76.0], [143.034195, 216.0], [161.045593, 95.0], [179.055206, 783.0], [363.979004, 98.0], [623.379883, 494.0], [631.795715, 99.0], [669.370972, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 198.1621 Da; putative annotation: N/A; putative formula: C12H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325340", "EXTRACTSCAN": "3801", "SCANS": "3801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05w1-7901000000-ed8a6dd0294861688d8c"}, "peaks": [[58.0047, 45.0], [59.012501, 587.0], [68.260002, 26.0], [68.263397, 16.0], [71.012497, 572.0], [71.330902, 10.0], [72.991699, 37.0], [73.028, 15.0], [83.012398, 24.0], [85.028099, 41.0], [87.007401, 53.0], [89.023003, 999.0], [89.302002, 11.0], [95.012398, 32.0], [101.023102, 458.0], [113.023201, 330.0], [119.033699, 501.0], [131.033798, 55.0], [143.033905, 134.0], [149.044601, 42.0], [161.044601, 134.0], [174.164902, 10.0], [179.038803, 14.0], [179.055206, 385.0], [197.1539, 785.0], [377.101715, 12.0], [377.218414, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309237 Quercetin 3-(6''-acetylglucoside) (delta mass: 1013.2139 Da; putative annotation: N/A; putative formula: C45H43N9O13S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1518.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_RC10_01_3168:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325341", "EXTRACTSCAN": "3802", "SCANS": "3802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0008090000-8b7dd96e19299940ef7f"}, "peaks": [[113.368896, 17.0], [151.007996, 41.0], [178.997604, 12.0], [190.028397, 14.0], [242.720505, 11.0], [255.031006, 45.0], [265.023407, 12.0], [271.021393, 72.0], [273.04071, 15.0], [300.0271, 826.0], [301.035187, 429.0], [302.03949, 37.0], [303.0336, 12.0], [420.995789, 13.0], [463.083801, 11.0], [463.133789, 12.0], [504.54361, 11.0], [505.099915, 999.0], [506.10321, 347.0], [507.106903, 55.0], [508.101196, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 180.0621 Da; putative annotation: N/A; putative formula: C10H14O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF61_NEG:scan:2615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325342", "EXTRACTSCAN": "3803", "SCANS": "3803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-8a37522a3abd34844257"}, "peaks": [[51.981499, 41.0], [53.788799, 40.0], [61.0718, 39.0], [71.013, 61.0], [76.339699, 35.0], [76.662003, 37.0], [88.928299, 38.0], [89.023598, 81.0], [93.033699, 73.0], [97.031403, 41.0], [101.023399, 60.0], [106.554497, 37.0], [109.509499, 39.0], [110.1633, 36.0], [113.023499, 54.0], [119.049301, 48.0], [120.052399, 77.0], [131.641098, 37.0], [163.0392, 91.0], [164.042694, 252.0], [172.054596, 49.0], [180.065399, 730.0], [181.060303, 60.0], [181.068802, 999.0], [189.5811, 43.0], [278.490906, 48.0], [326.025299, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 102.0326 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_13_HILICneg:scan:13978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325343", "EXTRACTSCAN": "3804", "SCANS": "3804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ar-9715100000-d0c69e2cb0f7b3be17a7"}, "peaks": [[42.569599, 31.0], [51.4659, 25.0], [55.019299, 26.0], [59.013901, 730.0], [71.014, 320.0], [73.0299, 62.0], [83.013802, 33.0], [85.029701, 81.0], [89.024498, 508.0], [89.033096, 39.0], [95.015099, 29.0], [97.030098, 52.0], [101.024498, 403.0], [113.024597, 209.0], [118.969803, 33.0], [119.035103, 270.0], [125.0252, 33.0], [129.376999, 26.0], [131.036499, 32.0], [143.035507, 66.0], [143.161499, 28.0], [161.045807, 261.0], [179.056198, 300.0], [221.066895, 316.0], [321.016907, 88.0], [383.120392, 999.0], [384.124207, 37.0], [385.126709, 66.0], [403.002686, 29.0], [422.996002, 30.0], [442.986908, 55.0], [443.086304, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 370.199 Da; putative annotation: N/A; putative formula: C19H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:10580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325344", "EXTRACTSCAN": "3805", "SCANS": "3805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9601000000-9b9ad6e92c01ec90e415"}, "peaks": [[50.3269, 93.0], [52.8368, 95.0], [53.959702, 94.0], [55.443199, 105.0], [56.393902, 93.0], [57.483101, 97.0], [57.724499, 99.0], [59.013199, 668.0], [59.871601, 90.0], [61.523399, 115.0], [61.987701, 214.0], [71.013496, 569.0], [73.014099, 102.0], [74.572601, 94.0], [76.288803, 102.0], [83.049896, 115.0], [85.029099, 218.0], [86.036499, 101.0], [87.967598, 124.0], [89.024101, 999.0], [91.912102, 225.0], [91.914597, 275.0], [101.0243, 480.0], [113.024498, 339.0], [117.020103, 115.0], [118.290802, 117.0], [119.034897, 376.0], [119.949097, 113.0], [125.024498, 179.0], [125.367699, 111.0], [127.633202, 126.0], [131.034805, 249.0], [134.038803, 120.0], [161.045395, 180.0], [164.564804, 113.0], [169.014008, 180.0], [169.858597, 116.0], [176.066803, 116.0], [179.056305, 217.0], [209.466797, 124.0], [304.73819, 128.0], [312.997314, 164.0], [320.446503, 132.0], [335.452911, 152.0], [339.582306, 149.0], [371.205902, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-4-(1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl hexopyranoside (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:6056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325345", "EXTRACTSCAN": "3806", "SCANS": "3806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-5900100000-4cbb9d19555866739632"}, "peaks": [[57.033699, 68.0], [59.013, 440.0], [71.0131, 402.0], [71.015099, 17.0], [73.028801, 25.0], [85.028999, 50.0], [87.008301, 33.0], [89.019897, 14.0], [89.021698, 14.0], [89.024002, 847.0], [90.027397, 37.0], [91.913498, 15.0], [95.013496, 31.0], [99.008499, 15.0], [101.024101, 346.0], [102.027496, 17.0], [113.0243, 283.0], [114.027802, 10.0], [119.034798, 332.0], [120.038101, 13.0], [125.024101, 11.0], [131.034897, 43.0], [139.076294, 16.0], [143.035004, 61.0], [149.045502, 29.0], [149.097, 282.0], [150.100494, 49.0], [153.091995, 105.0], [154.095398, 13.0], [161.045395, 158.0], [162.048599, 14.0], [167.101501, 12.0], [167.107605, 999.0], [168.110901, 94.0], [169.014404, 19.0], [171.103195, 13.0], [179.055893, 147.0], [180.059601, 13.0], [207.139099, 26.0], [209.117599, 14.0], [225.149399, 106.0], [226.153107, 20.0], [233.103302, 13.0], [243.159897, 115.0], [244.1633, 21.0], [261.004395, 13.0], [302.538513, 10.0], [405.213013, 352.0], [406.2164, 72.0], [451.219208, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00199 PE 38:3 (delta mass: 81.8993 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_33.47:scan:2463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325346", "EXTRACTSCAN": "3807", "SCANS": "3807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0026000920-c133c1f7306e60b56793"}, "peaks": [[140.010101, 10.0], [196.039597, 12.0], [255.233902, 11.0], [283.263885, 275.0], [305.248688, 797.0], [462.296509, 12.0], [480.308289, 70.0], [700.556274, 50.0], [746.568115, 19.0], [768.549927, 999.0], [776.600708, 36.0], [790.601379, 23.0], [850.555908, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 178.0479 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325347", "EXTRACTSCAN": "3808", "SCANS": "3808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m0i-5911000000-660705692efa619d851e"}, "peaks": [[59.012798, 441.0], [60.0065, 65.0], [70.759903, 86.0], [71.012802, 311.0], [73.028503, 177.0], [75.007698, 218.0], [85.028702, 142.0], [87.007599, 102.0], [88.499496, 74.0], [89.023399, 999.0], [97.028297, 158.0], [97.188797, 75.0], [98.075798, 65.0], [101.023399, 658.0], [113.023499, 440.0], [119.033997, 295.0], [122.330002, 80.0], [125.023598, 84.0], [128.034302, 150.0], [129.018799, 174.0], [131.034103, 341.0], [143.033401, 143.0], [147.027802, 81.0], [149.0448, 316.0], [149.981003, 74.0], [150.530807, 74.0], [161.044495, 489.0], [172.8526, 79.0], [177.039703, 271.0], [179.055405, 528.0], [184.980896, 76.0], [191.056503, 84.0], [199.035904, 120.0], [204.086594, 80.0], [207.051697, 341.0], [221.066193, 285.0], [221.6595, 87.0], [221.681396, 121.0], [341.108307, 137.0], [353.107605, 264.0], [357.144501, 131.0], [375.151886, 114.0], [383.119995, 98.0], [402.216797, 80.0], [427.094086, 88.0], [450.773987, 79.0], [519.150391, 376.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 174.0535 Da; putative annotation: N/A; putative formula: C8H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325348", "EXTRACTSCAN": "3809", "SCANS": "3809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-9722000000-a2a089af7436f4c35e5e"}, "peaks": [[50.0019, 163.0], [51.5434, 168.0], [59.013, 425.0], [61.987202, 340.0], [71.013, 440.0], [87.007599, 196.0], [89.023499, 999.0], [90.737999, 173.0], [101.023598, 331.0], [106.025902, 174.0], [113.023399, 274.0], [127.050598, 310.0], [129.037704, 187.0], [131.034103, 354.0], [145.061295, 214.0], [150.658493, 181.0], [161.044998, 317.0], [221.066895, 315.0], [221.720505, 212.0], [231.483597, 198.0], [269.747192, 211.0], [353.108185, 679.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381215-01_C36H48O19_beta-D-Glucopyranoside, 2-(3,4-dimethoxyphenyl)ethyl 3-O-(6-deoxy-alpha-L-mannopyranosyl)-4-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-6-O-[(2S,3R,4R)-tetrahydro-3,4-dihydroxy-4-(hydroxymethyl)-2-furanyl]- (delta mass: 784.276 Da; putative annotation: N/A; putative formula: C53H40N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1567.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_GA2_01_8450:scan:364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325349", "EXTRACTSCAN": "3810", "SCANS": "3810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0900000500-1562149b3c5ac5d88ee3"}, "peaks": [[89.023201, 29.0], [101.021004, 11.0], [113.020699, 12.0], [125.023102, 25.0], [131.035706, 12.0], [134.036499, 40.0], [149.057602, 44.0], [160.015503, 200.0], [161.0215, 17.0], [167.075302, 11.0], [175.039307, 999.0], [176.041702, 53.0], [191.054993, 20.0], [193.049896, 210.0], [194.055801, 14.0], [275.091797, 13.0], [443.156189, 11.0], [461.165405, 39.0], [475.186005, 13.0], [589.229187, 23.0], [607.222778, 147.0], [608.234375, 19.0], [783.273315, 811.0], [784.275574, 237.0], [785.278198, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380620-01_C21H24O11_(3R,3'R,4R,6'S,7R)-5-Hydroxy-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3',4,7-triyl triacetate (delta mass: 948.2224 Da; putative annotation: N/A; putative formula: C48H40N2O19)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1399.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8200:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325350", "EXTRACTSCAN": "3811", "SCANS": "3811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0112900001-eb3bf40a03e54d2e648a"}, "peaks": [[176.011795, 11.0], [177.018005, 162.0], [178.022507, 10.0], [201.053207, 11.0], [219.029205, 62.0], [245.078995, 14.0], [271.054688, 11.0], [279.053101, 34.0], [287.087585, 25.0], [289.078705, 12.0], [303.0867, 11.0], [331.083099, 78.0], [349.092987, 15.0], [391.103485, 165.0], [392.108093, 31.0], [409.11261, 14.0], [451.125, 999.0], [452.129303, 147.0], [453.133698, 15.0], [925.237976, 110.0], [926.251892, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9,13,15-Trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (delta mass: 921.0219 Da; putative annotation: N/A; putative formula: C35H23N9O14S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1228.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8481:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325351", "EXTRACTSCAN": "3812", "SCANS": "3812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0497000000-082a966cc12f79dcfc9f"}, "peaks": [[122.038696, 14.0], [123.045898, 67.0], [147.045807, 22.0], [149.024597, 146.0], [165.0569, 14.0], [167.036499, 11.0], [190.026901, 10.0], [191.034897, 348.0], [192.037399, 14.0], [263.128998, 512.0], [264.131104, 44.0], [265.109894, 476.0], [266.113007, 15.0], [289.109802, 215.0], [290.11441, 20.0], [307.119507, 999.0], [308.123199, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F8_Hand_swab_post_Cucumber:scan:1305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325352", "EXTRACTSCAN": "3813", "SCANS": "3813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-7739200000-89730809f785c6919f18"}, "peaks": [[59.0131, 62.0], [61.9874, 33.0], [71.013, 35.0], [83.050003, 791.0], [83.055099, 15.0], [85.028801, 15.0], [89.024101, 41.0], [93.033798, 56.0], [99.0812, 10.0], [101.0243, 14.0], [109.029404, 18.0], [112.985802, 17.0], [113.024498, 12.0], [121.029099, 336.0], [137.023407, 10.0], [145.086395, 92.0], [147.045807, 38.0], [164.047806, 15.0], [167.033493, 33.0], [179.071198, 17.0], [189.091705, 433.0], [205.087097, 257.0], [217.086899, 12.0], [226.027893, 12.0], [243.030701, 30.0], [251.092606, 12.0], [271.027313, 38.0], [285.040497, 40.0], [287.022797, 11.0], [299.023285, 42.0], [311.099487, 14.0], [311.129913, 999.0], [313.033813, 126.0], [314.045288, 11.0], [328.058807, 12.0], [329.137909, 30.0], [343.043488, 15.0], [461.069702, 36.0], [476.096588, 61.0], [491.121704, 180.0], [491.186188, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 132.042 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_H9:scan:58", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325353", "EXTRACTSCAN": "3814", "SCANS": "3814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9611000000-02c71cb93013795f018e"}, "peaks": [[53.062, 85.0], [57.033798, 97.0], [59.0131, 682.0], [63.426701, 96.0], [71.013298, 418.0], [72.992699, 844.0], [73.028801, 318.0], [75.0084, 220.0], [75.096298, 118.0], [81.379799, 107.0], [83.013397, 129.0], [85.0289, 644.0], [87.008499, 347.0], [89.024101, 483.0], [93.649597, 105.0], [95.013702, 112.0], [96.954102, 123.0], [96.959999, 276.0], [99.009003, 142.0], [101.0242, 475.0], [101.132301, 124.0], [103.003899, 273.0], [105.019302, 892.0], [111.008904, 140.0], [113.024696, 999.0], [131.034897, 190.0], [145.014297, 331.0], [175.025299, 207.0], [193.035904, 503.0], [247.047501, 312.0], [265.057404, 474.0], [325.077911, 655.0], [325.112, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Quinolinediol (delta mass: 85.1348 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325354", "EXTRACTSCAN": "3815", "SCANS": "3815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-46b60060e495b3bdbd87"}, "peaks": [[39.003399, 18.0], [57.029701, 18.0], [59.008999, 27.0], [61.984299, 156.0], [71.0466, 45.0], [73.027901, 18.0], [83.0467, 27.0], [84.0075, 18.0], [85.0243, 27.0], [87.040901, 27.0], [89.033302, 27.0], [93.026299, 18.0], [96.958702, 18.0], [101.054398, 18.0], [103.036301, 18.0], [104.050201, 45.0], [105.030197, 18.0], [109.022499, 18.0], [111.002197, 18.0], [120.051804, 18.0], [121.0317, 18.0], [122.030998, 18.0], [125.061401, 18.0], [131.034302, 110.0], [132.0401, 45.0], [133.030304, 27.0], [135.080597, 45.0], [137.016495, 18.0], [139.069, 18.0], [145.087601, 18.0], [147.110794, 18.0], [149.096497, 89.0], [153.088699, 202.0], [159.027893, 83.0], [160.037994, 999.0], [182.051804, 18.0], [183.031601, 18.0], [211.130798, 27.0], [227.071503, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Phe (delta mass: 100.017 Da; putative annotation: N/A; putative formula: C5N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:8_b2t1_Nrp:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325355", "EXTRACTSCAN": "3816", "SCANS": "3816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1590000000-65c382769959964ad9ad"}, "peaks": [[57.528801, 19.0], [88.528198, 20.0], [91.0541, 33.0], [96.370598, 22.0], [98.0233, 22.0], [99.007896, 81.0], [113.070999, 414.0], [147.044296, 169.0], [152.071198, 27.0], [164.071503, 84.0], [202.087097, 25.0], [217.134705, 103.0], [261.124695, 999.0], [349.280609, 22.0], [361.224213, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (10E,15Z)-9,12,13-Trihydroxyoctadeca-10,15-dienoic acid (delta mass: 280.1322 Da; putative annotation: N/A; putative formula: C16H16N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:3634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325356", "EXTRACTSCAN": "3817", "SCANS": "3817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0139000000-525b239b250d7f159f2f"}, "peaks": [[85.030098, 34.0], [97.066597, 24.0], [127.113503, 16.0], [137.097504, 13.0], [169.085403, 17.0], [171.101105, 128.0], [183.136902, 17.0], [209.117706, 14.0], [211.133102, 126.0], [221.117599, 19.0], [229.144196, 91.0], [239.128494, 22.0], [279.12381, 125.0], [291.196014, 32.0], [327.218109, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 162.0313 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325357", "EXTRACTSCAN": "3818", "SCANS": "3818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0902000000-a235b08583397fbdd3ab"}, "peaks": [[59.012199, 13.0], [71.012398, 38.0], [85.028099, 30.0], [93.032997, 11.0], [95.012497, 21.0], [101.023003, 23.0], [108.020302, 330.0], [109.028198, 214.0], [113.023003, 22.0], [121.028099, 15.0], [123.007401, 17.0], [123.043701, 15.0], [133.028198, 130.0], [135.007507, 13.0], [135.0439, 130.0], [137.023499, 17.0], [151.038803, 30.0], [152.0103, 964.0], [153.018204, 332.0], [161.0233, 999.0], [162.026596, 35.0], [163.039307, 22.0], [165.018097, 27.0], [177.054794, 15.0], [179.033997, 111.0], [193.050201, 22.0], [221.044907, 11.0], [300.027313, 304.0], [301.031189, 28.0], [315.075989, 602.0], [316.079407, 25.0], [323.078003, 39.0], [433.11261, 41.0], [459.099213, 12.0], [477.103485, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phytoceramide C2 CollisionEnergy:102040 (delta mass: 224.216 Da; putative annotation: N/A; putative formula: C15H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.512000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:27816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325358", "EXTRACTSCAN": "3819", "SCANS": "3819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-2749000000-804fc97c8b337756c866"}, "peaks": [[51.771702, 10.0], [53.669201, 14.0], [57.6185, 11.0], [58.029999, 71.0], [59.014, 93.0], [69.484299, 10.0], [70.0299, 12.0], [72.0457, 50.0], [80.452003, 10.0], [84.045601, 61.0], [86.041702, 11.0], [96.045799, 21.0], [100.040703, 232.0], [100.044601, 16.0], [102.056297, 370.0], [102.060501, 18.0], [114.056297, 383.0], [168.551895, 11.0], [225.223297, 70.0], [227.420303, 12.0], [255.233505, 138.0], [267.233612, 328.0], [280.264801, 51.0], [284.260315, 11.0], [292.266113, 20.0], [316.286713, 14.0], [322.276215, 86.0], [326.270386, 53.0], [340.288086, 17.0], [358.297302, 999.0], [372.310913, 20.0], [461.059814, 11.0], [487.836487, 12.0], [538.484802, 34.0], [566.51532, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 248.9929 Da; putative annotation: N/A; putative formula: C9H4N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:7683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325359", "EXTRACTSCAN": "3820", "SCANS": "3820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdr-4922000000-d530d3b8da7cf548f5cc"}, "peaks": [[59.013199, 509.0], [71.013298, 386.0], [77.895401, 54.0], [85.029198, 54.0], [89.024101, 991.0], [91.9142, 114.0], [92.019798, 53.0], [95.013702, 62.0], [101.0242, 335.0], [113.024399, 267.0], [119.034897, 405.0], [123.008904, 269.0], [125.0243, 655.0], [131.034897, 64.0], [151.003998, 62.0], [161.0457, 94.0], [163.003998, 71.0], [163.996704, 52.0], [165.020203, 77.0], [166.998596, 53.0], [168.006607, 111.0], [169.014099, 999.0], [170.017502, 110.0], [179.056198, 219.0], [183.030594, 64.0], [190.028305, 53.0], [191.035004, 89.0], [203.108093, 178.0], [207.030106, 81.0], [209.009705, 182.0], [217.015305, 79.0], [219.029999, 53.0], [231.030304, 102.0], [232.030807, 70.0], [241.034897, 66.0], [247.024994, 87.0], [257.009186, 66.0], [275.019409, 288.0], [285.198212, 65.0], [300.998993, 416.0], [302.002289, 126.0], [322.536102, 67.0], [326.868011, 53.0], [336.031708, 210.0], [340.470886, 55.0], [369.199585, 58.0], [381.154999, 78.0], [393.258514, 55.0], [402.833099, 56.0], [412.036713, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 252.0998 Da; putative annotation: N/A; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:8346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325360", "EXTRACTSCAN": "3821", "SCANS": "3821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-8911100000-40cff665cb7f70f1f34e"}, "peaks": [[50.907902, 48.0], [50.9799, 42.0], [54.856602, 56.0], [59.013199, 512.0], [59.894901, 43.0], [60.853901, 56.0], [62.739101, 51.0], [65.074402, 48.0], [66.107101, 46.0], [67.350998, 44.0], [69.974602, 44.0], [71.013397, 366.0], [72.992599, 95.0], [77.322098, 53.0], [81.589897, 54.0], [89.024101, 999.0], [91.913498, 128.0], [101.0243, 105.0], [113.024597, 130.0], [121.029404, 96.0], [124.016602, 74.0], [125.024399, 475.0], [126.028099, 91.0], [131.035004, 107.0], [149.045593, 272.0], [149.060806, 90.0], [149.240906, 54.0], [149.995804, 181.0], [165.055496, 136.0], [168.006393, 617.0], [169.014694, 130.0], [175.076294, 89.0], [184.386307, 56.0], [195.789001, 67.0], [200.439499, 57.0], [217.086899, 181.0], [220.876801, 62.0], [226.204407, 66.0], [251.0737, 51.0], [251.574997, 72.0], [311.531799, 59.0], [328.127899, 60.0], [339.123688, 251.0], [367.115204, 74.0], [401.106812, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 307.0439 Da; putative annotation: N/A; putative formula: C12H9N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_138NEG:scan:5200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325361", "EXTRACTSCAN": "3822", "SCANS": "3822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-ce2a5f8818b9c411591b"}, "peaks": [[71.014297, 45.0], [85.030098, 352.0], [87.009399, 15.0], [89.025002, 33.0], [95.014503, 154.0], [99.009499, 10.0], [101.025101, 21.0], [103.004402, 13.0], [109.012497, 11.0], [113.0252, 999.0], [115.004501, 103.0], [129.020401, 16.0], [131.035995, 37.0], [133.015305, 79.0], [150.039505, 65.0], [152.028503, 90.0], [157.015503, 30.0], [175.026306, 331.0], [193.037201, 23.0], [262.048706, 177.0], [482.072113, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 114.0314 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325362", "EXTRACTSCAN": "3823", "SCANS": "3823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-a01522cbfde5c8bca180"}, "peaks": [[57.033298, 32.0], [85.027901, 11.0], [87.043701, 24.0], [101.023003, 17.0], [122.035698, 11.0], [123.0438, 163.0], [131.033707, 15.0], [149.0233, 22.0], [150.031204, 22.0], [151.038895, 999.0], [223.061905, 12.0], [283.082397, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 164.0686 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D3_507:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325363", "EXTRACTSCAN": "3824", "SCANS": "3824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-75fb25447a04abd8ffe3"}, "peaks": [[55.018002, 21.0], [57.0336, 11.0], [59.012901, 97.0], [71.0131, 51.0], [73.028999, 10.0], [85.028999, 43.0], [89.023903, 13.0], [101.024101, 162.0], [113.0242, 20.0], [131.035004, 13.0], [161.044998, 11.0], [163.061203, 999.0], [327.129211, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325364", "EXTRACTSCAN": "3825", "SCANS": "3825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9883230000-437f471519a4e18bd83c"}, "peaks": [[59.013699, 224.0], [61.9883, 349.0], [65.519302, 124.0], [66.563301, 126.0], [69.696297, 132.0], [71.014099, 290.0], [72.331299, 133.0], [75.8116, 113.0], [78.959198, 742.0], [87.008904, 298.0], [88.1474, 120.0], [89.024597, 558.0], [101.024696, 393.0], [112.210999, 138.0], [113.024597, 157.0], [116.928802, 277.0], [118.943298, 128.0], [119.035004, 224.0], [150.042694, 205.0], [161.046005, 206.0], [172.998993, 154.0], [179.056396, 999.0], [189.783798, 147.0], [201.783798, 141.0], [202.7686, 147.0], [216.179703, 714.0], [217.319595, 130.0], [221.066895, 387.0], [224.253006, 155.0], [227.895096, 702.0], [245.905594, 164.0], [269.907013, 188.0], [283.921906, 295.0], [300.928986, 165.0], [301.937988, 165.0], [337.7323, 191.0], [341.927002, 314.0], [361.942993, 242.0], [362.051788, 230.0], [415.971588, 171.0], [492.976593, 582.0], [495.944885, 171.0], [503.161011, 667.0], [539.138489, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 631.3841 Da; putative annotation: N/A; putative formula: C35H57N3O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325365", "EXTRACTSCAN": "3826", "SCANS": "3826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0odi-5923000020-c3987cac2a2371ebf73c"}, "peaks": [[59.013599, 202.0], [68.344498, 146.0], [69.996201, 174.0], [71.013901, 334.0], [72.993202, 305.0], [80.965302, 166.0], [85.029602, 382.0], [87.009201, 183.0], [99.4095, 167.0], [102.7248, 185.0], [108.014198, 212.0], [108.991402, 174.0], [112.278397, 182.0], [113.024696, 999.0], [119.398003, 185.0], [128.248398, 208.0], [131.387299, 170.0], [160.651794, 183.0], [167.840897, 215.0], [170.261597, 182.0], [193.035797, 463.0], [216.121704, 723.0], [261.234985, 190.0], [302.964691, 176.0], [325.743896, 179.0], [351.056396, 659.0], [352.117188, 206.0], [443.084595, 207.0], [800.177429, 217.0], [807.420715, 770.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 682.379 Da; putative annotation: N/A; putative formula: C33H54N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:13325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325366", "EXTRACTSCAN": "3827", "SCANS": "3827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9710100000-9ac3d78168476e83482d"}, "peaks": [[54.5704, 109.0], [55.825699, 105.0], [57.531601, 100.0], [59.013302, 706.0], [66.369301, 106.0], [67.3041, 99.0], [68.030899, 107.0], [69.103798, 111.0], [69.8144, 115.0], [71.013298, 653.0], [75.111397, 108.0], [84.654198, 155.0], [87.008499, 209.0], [89.0242, 999.0], [101.0243, 475.0], [104.856903, 121.0], [112.986099, 138.0], [113.024597, 382.0], [119.035202, 262.0], [120.514099, 122.0], [125.024498, 277.0], [135.5448, 115.0], [145.423492, 130.0], [155.415207, 128.0], [161.045502, 221.0], [169.014801, 164.0], [179.056107, 307.0], [181.254303, 153.0], [186.116394, 114.0], [194.583694, 134.0], [235.082993, 144.0], [253.217102, 135.0], [255.233795, 179.0], [277.21759, 145.0], [402.441986, 139.0], [411.650299, 146.0], [422.769989, 142.0], [439.940887, 129.0], [559.18457, 198.0], [688.636414, 156.0], [801.238586, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 188.0092 Da; putative annotation: N/A; putative formula: C4H5N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M4-0803-NEG:scan:2086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325367", "EXTRACTSCAN": "3828", "SCANS": "3828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3390100000-02485b84be2513d520a7"}, "peaks": [[78.960403, 109.0], [96.968697, 379.0], [128.036407, 40.0], [138.982605, 83.0], [158.921906, 66.0], [168.988602, 306.0], [211.000198, 253.0], [229.009598, 999.0], [253.085297, 111.0], [417.013611, 72.0], [417.033386, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 268.0759 Da; putative annotation: N/A; putative formula: C15H13N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:1895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325368", "EXTRACTSCAN": "3829", "SCANS": "3829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1190000000-a2063dc38e62b12bf461"}, "peaks": [[78.960701, 19.0], [96.968903, 155.0], [138.981293, 35.0], [168.993195, 59.0], [198.999496, 40.0], [241.009705, 44.0], [241.025299, 36.0], [259.02359, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 243.1137 Da; putative annotation: N/A; putative formula: C10H18N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_D:scan:1473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325369", "EXTRACTSCAN": "3830", "SCANS": "3830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-0c71d477bf4948c358e8"}, "peaks": [[59.012299, 21.0], [71.958, 41.0], [72.0075, 104.0], [94.979202, 21.0], [119.015602, 203.0], [128.050293, 30.0], [130.0495, 50.0], [131.036194, 20.0], [144.044296, 231.0], [146.060104, 474.0], [146.071503, 20.0], [172.0401, 70.0], [175.042099, 112.0], [176.043793, 18.0], [177.038498, 16.0], [190.050293, 999.0], [191.053101, 49.0], [202.052704, 11.0], [207.073196, 63.0], [209.580795, 10.0], [214.287292, 12.0], [221.104904, 10.0], [237.061493, 16.0], [238.059097, 13.0], [256.215088, 36.0], [257.097412, 67.0], [396.103485, 16.0], [397.099792, 14.0], [414.2547, 50.0], [414.822388, 51.0], [415.962891, 12.0], [432.265991, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 43.1039 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MOCK_12HRS_E_LIPID_124_NEG_19Apr16_Legolas_HSS-T3_A925:scan:2011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325370", "EXTRACTSCAN": "3831", "SCANS": "3831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rj-0390000000-9fa6485b10a70dcf73b9"}, "peaks": [[165.163193, 226.0], [193.251694, 380.0], [197.039703, 554.0], [209.201294, 601.0], [210.113495, 666.0], [225.1138, 408.0], [235.228302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 244.0731 Da; putative annotation: N/A; putative formula: C14H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325371", "EXTRACTSCAN": "3832", "SCANS": "3832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff0-4973000000-21bf047cb914ab7f17bb"}, "peaks": [[59.0131, 199.0], [68.769997, 25.0], [71.013199, 195.0], [73.0289, 53.0], [76.238403, 25.0], [85.0289, 43.0], [89.024002, 67.0], [101.024399, 105.0], [119.035103, 28.0], [144.120895, 32.0], [181.071793, 999.0], [181.088303, 40.0], [203.053604, 548.0], [223.060303, 447.0], [313.839203, 34.0], [318.160889, 34.0], [385.133087, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 192.9784 Da; putative annotation: N/A; putative formula: C5H8NOPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325372", "EXTRACTSCAN": "3833", "SCANS": "3833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1190000000-f2bf9fa95e2543f0b507"}, "peaks": [[59.0121, 13.0], [79.955704, 94.0], [80.9636, 130.0], [102.945396, 43.0], [118.940102, 13.0], [126.000099, 10.0], [131.035904, 28.0], [132.043594, 22.0], [146.022903, 12.0], [212.000305, 999.0], [213.003601, 21.0], [233.982895, 73.0], [273.065002, 19.0], [289.060394, 28.0], [317.054901, 92.0], [361.0448, 29.0], [404.979797, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 214.1552 Da; putative annotation: N/A; putative formula: C8H18N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:1404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325373", "EXTRACTSCAN": "3834", "SCANS": "3834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9410000000-70fdd67c60f9d96038ac"}, "peaks": [[57.033901, 132.0], [59.0126, 122.0], [59.0131, 207.0], [59.0135, 257.0], [59.013901, 190.0], [71.012398, 234.0], [71.013, 406.0], [71.013496, 534.0], [71.014099, 419.0], [71.014702, 244.0], [72.991898, 158.0], [72.9925, 241.0], [72.993103, 227.0], [72.993698, 143.0], [75.007698, 167.0], [75.008301, 256.0], [75.008904, 244.0], [75.009499, 151.0], [85.027802, 270.0], [85.028503, 528.0], [85.029297, 779.0], [85.029999, 711.0], [85.030701, 438.0], [85.031502, 186.0], [87.0084, 141.0], [87.009102, 137.0], [95.013199, 166.0], [95.014099, 212.0], [95.014999, 160.0], [96.959702, 123.0], [96.960602, 119.0], [98.954903, 120.0], [98.955803, 166.0], [98.956703, 135.0], [99.008102, 160.0], [99.009102, 176.0], [99.010002, 117.0], [113.021698, 326.0], [113.022797, 658.0], [113.024002, 999.0], [113.025101, 955.0], [113.026299, 605.0], [113.027397, 279.0], [175.0242, 136.0], [175.026398, 123.0], [213.144302, 195.0], [213.147293, 336.0], [213.150208, 415.0], [213.153198, 304.0], [213.156097, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 586.2752 Da; putative annotation: N/A; putative formula: C28H38N6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325374", "EXTRACTSCAN": "3835", "SCANS": "3835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-c0f9b601d574f1eebeef"}, "peaks": [[57.033798, 80.0], [57.034199, 79.0], [59.013302, 70.0], [71.012199, 150.0], [71.012802, 293.0], [71.013397, 434.0], [71.013901, 397.0], [71.014503, 247.0], [71.015099, 108.0], [72.991798, 144.0], [72.992401, 229.0], [72.992996, 239.0], [72.993599, 157.0], [72.994202, 78.0], [85.027496, 157.0], [85.028297, 335.0], [85.028999, 525.0], [85.0298, 533.0], [85.030502, 347.0], [85.031303, 171.0], [87.008904, 81.0], [95.012901, 88.0], [95.013702, 129.0], [95.014603, 111.0], [99.007797, 81.0], [99.008797, 104.0], [99.009697, 80.0], [113.020302, 70.0], [113.0215, 271.0], [113.022598, 599.0], [113.023804, 952.0], [113.024902, 999.0], [113.026001, 663.0], [113.027199, 335.0], [113.028297, 102.0], [157.099594, 88.0], [157.101501, 139.0], [157.103302, 138.0], [157.105194, 88.0], [175.019501, 71.0], [175.021698, 150.0], [175.023895, 233.0], [175.026093, 232.0], [175.028305, 148.0], [175.030502, 70.0], [193.030701, 178.0], [193.033203, 301.0], [193.035797, 364.0], [193.0383, 266.0], [193.040802, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 264.1365 Da; putative annotation: N/A; putative formula: C10H17N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_57_T10_NEG:scan:1545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325375", "EXTRACTSCAN": "3836", "SCANS": "3836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9810000000-a33f44d242b9c5861536"}, "peaks": [[57.0341, 98.0], [59.012901, 98.0], [59.013401, 110.0], [71.012398, 187.0], [71.013, 313.0], [71.013496, 384.0], [71.014099, 283.0], [71.014702, 158.0], [72.991501, 82.0], [72.992104, 149.0], [72.992699, 206.0], [72.993301, 172.0], [72.993896, 102.0], [75.007698, 87.0], [75.0084, 125.0], [75.009003, 111.0], [85.027802, 221.0], [85.028603, 401.0], [85.029297, 558.0], [85.029999, 470.0], [85.0308, 281.0], [85.031502, 106.0], [87.008499, 83.0], [95.0131, 116.0], [95.013901, 140.0], [95.014801, 102.0], [99.008202, 118.0], [99.009102, 121.0], [113.020699, 112.0], [113.021797, 370.0], [113.023003, 694.0], [113.024101, 999.0], [113.025299, 885.0], [113.026398, 542.0], [113.027496, 225.0], [136.052094, 81.0], [136.053604, 88.0], [149.059601, 82.0], [149.061295, 85.0], [175.021805, 89.0], [175.024002, 131.0], [175.026199, 117.0], [193.031097, 85.0], [193.0336, 134.0], [193.036194, 137.0], [193.038696, 89.0], [263.122314, 130.0], [263.126312, 208.0], [263.130402, 218.0], [263.134399, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 321.1971 Da; putative annotation: N/A; putative formula: C17H28N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C12_GC12_01_3039:scan:280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325376", "EXTRACTSCAN": "3837", "SCANS": "3837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0090000000-bb74ddd8041ff3db6087"}, "peaks": [[130.035797, 30.0], [230.012802, 32.0], [258.015411, 532.0], [273.039886, 999.0], [319.125214, 10.0], [593.389282, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Phe (delta mass: 43.0064 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:18_b1t2_wt:scan:1799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325377", "EXTRACTSCAN": "3838", "SCANS": "3838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0690000000-2fe997d96294084c0480"}, "peaks": [[87.007599, 10.0], [91.054298, 18.0], [99.250198, 10.0], [113.071098, 464.0], [147.044403, 180.0], [164.070801, 97.0], [217.134201, 44.0], [261.124603, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 344.0877 Da; putative annotation: N/A; putative formula: C14H22N2O2P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325378", "EXTRACTSCAN": "3839", "SCANS": "3839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-3900010000-0a7e61d635bc3b2ba04c"}, "peaks": [[58.129398, 11.0], [59.013599, 131.0], [71.013702, 128.0], [87.008598, 25.0], [89.024399, 559.0], [101.024399, 127.0], [113.024399, 171.0], [119.034897, 149.0], [125.023903, 12.0], [131.034805, 31.0], [143.035004, 206.0], [145.050598, 18.0], [149.045502, 31.0], [161.045502, 151.0], [163.061295, 18.0], [179.056107, 999.0], [185.045395, 10.0], [323.0979, 11.0], [343.124908, 12.0], [523.143616, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 486.2565 Da; putative annotation: N/A; putative formula: C27H40N2O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325379", "EXTRACTSCAN": "3840", "SCANS": "3840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2933000000-7cb800c392c07f0655ee"}, "peaks": [[50.828098, 41.0], [56.4142, 40.0], [59.0135, 46.0], [61.589199, 39.0], [63.352699, 46.0], [64.582199, 48.0], [67.072304, 47.0], [67.474098, 44.0], [75.008202, 80.0], [80.639999, 53.0], [85.029404, 110.0], [92.065903, 75.0], [95.013397, 75.0], [99.008904, 81.0], [103.003899, 81.0], [113.024399, 999.0], [116.254402, 50.0], [116.829102, 54.0], [117.019302, 61.0], [120.489601, 52.0], [145.0616, 785.0], [156.703598, 57.0], [175.024902, 372.0], [221.081604, 290.0], [263.10379, 747.0], [339.1633, 80.0], [397.11441, 579.0], [397.171906, 299.0], [419.156891, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 352.1361 Da; putative annotation: N/A; putative formula: C19H20N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:3578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325380", "EXTRACTSCAN": "3841", "SCANS": "3841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hq0-6920020000-6c25e5087fdb714b86e0"}, "peaks": [[51.1772, 11.0], [55.303299, 10.0], [55.989799, 12.0], [59.013699, 329.0], [59.020901, 10.0], [59.0238, 35.0], [60.4837, 10.0], [66.984703, 15.0], [68.945198, 12.0], [71.013802, 345.0], [73.029297, 30.0], [76.847, 12.0], [83.013802, 67.0], [85.029297, 53.0], [87.008499, 50.0], [89.024399, 999.0], [92.061996, 15.0], [95.013496, 35.0], [97.029297, 41.0], [99.0084, 16.0], [101.017601, 23.0], [101.024399, 540.0], [101.030197, 10.0], [106.116501, 12.0], [113.024399, 383.0], [119.034897, 568.0], [119.041496, 11.0], [125.0242, 33.0], [131.035095, 72.0], [143.035004, 194.0], [149.045502, 55.0], [161.045395, 349.0], [171.156906, 12.0], [179.056198, 536.0], [183.597, 14.0], [198.458694, 12.0], [207.087494, 392.0], [221.066696, 358.0], [247.5298, 16.0], [263.077301, 81.0], [281.088104, 30.0], [303.109314, 46.0], [351.129791, 53.0], [369.140198, 109.0], [439.187103, 14.0], [531.193481, 641.0], [531.276428, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 370.12 Da; putative annotation: N/A; putative formula: C16H22N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325381", "EXTRACTSCAN": "3842", "SCANS": "3842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4902000000-887f4f5f08bd6c902aad"}, "peaks": [[59.013699, 62.0], [66.554901, 34.0], [68.7733, 41.0], [69.710999, 36.0], [75.008598, 81.0], [85.029404, 175.0], [89.006599, 179.0], [92.058899, 39.0], [92.0644, 116.0], [95.013901, 60.0], [99.008698, 130.0], [103.003403, 56.0], [113.024399, 999.0], [113.987396, 41.0], [114.779602, 43.0], [144.133301, 39.0], [148.624802, 40.0], [150.056, 252.0], [165.435501, 41.0], [175.024704, 362.0], [218.012695, 140.0], [218.048492, 62.0], [326.087585, 492.0], [400.143585, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 526.1326 Da; putative annotation: N/A; putative formula: C26H27N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325382", "EXTRACTSCAN": "3843", "SCANS": "3843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xu-1902000000-77e63d43236fa7b6d0fe"}, "peaks": [[50.136002, 33.0], [50.9408, 27.0], [52.337898, 30.0], [58.503601, 36.0], [59.013302, 38.0], [70.247902, 37.0], [71.013901, 33.0], [75.008598, 57.0], [79.058502, 37.0], [85.029297, 182.0], [95.013603, 87.0], [99.008598, 105.0], [103.0037, 74.0], [113.024399, 999.0], [115.003998, 49.0], [117.837196, 39.0], [129.019394, 44.0], [149.044098, 45.0], [150.057602, 54.0], [157.014801, 41.0], [167.034805, 869.0], [175.024307, 399.0], [175.035797, 36.0], [193.035095, 177.0], [194.045807, 484.0], [195.049805, 199.0], [205.409302, 39.0], [218.527206, 39.0], [246.441406, 37.0], [256.062286, 38.0], [302.807587, 40.0], [313.092896, 202.0], [315.650696, 45.0], [343.066406, 267.0], [356.097992, 125.0], [357.085114, 111.0], [370.547089, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0557 Da; putative annotation: N/A; putative formula: C7H12O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:26_st2a_1h:scan:3356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325383", "EXTRACTSCAN": "3844", "SCANS": "3844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-6903000000-30714d65b6493269eaa2"}, "peaks": [[55.017799, 23.0], [59.012699, 771.0], [68.744003, 13.0], [71.012703, 366.0], [72.546799, 14.0], [72.991798, 22.0], [73.028198, 28.0], [83.012703, 27.0], [83.049004, 22.0], [85.028397, 71.0], [87.0075, 22.0], [89.023201, 208.0], [91.796204, 14.0], [95.012604, 34.0], [95.636803, 13.0], [100.560402, 15.0], [101.0233, 234.0], [107.945702, 13.0], [111.0438, 24.0], [113.023201, 116.0], [118.7528, 13.0], [119.034103, 97.0], [129.054596, 66.0], [131.052597, 119.0], [133.123093, 14.0], [143.0336, 17.0], [147.026993, 25.0], [149.043396, 17.0], [159.047394, 128.0], [173.063202, 35.0], [176.029297, 24.0], [176.034698, 104.0], [177.037598, 151.0], [177.0578, 999.0], [183.121902, 14.0], [199.408005, 14.0], [219.069199, 49.0], [220.685394, 18.0], [220.928497, 15.0], [224.716293, 15.0], [231.815094, 21.0], [264.773987, 15.0], [276.470612, 13.0], [279.294006, 14.0], [293.042603, 14.0], [296.434387, 14.0], [310.93631, 14.0], [320.929504, 15.0], [339.090302, 36.0], [339.110413, 743.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 90.0059 Da; putative annotation: N/A; putative formula: C3H7O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:27_st2a_1h:scan:1544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325384", "EXTRACTSCAN": "3845", "SCANS": "3845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9100000000-592fb5a2f11d706171fc"}, "peaks": [[55.017799, 17.0], [57.033501, 15.0], [58.004902, 29.0], [59.012699, 999.0], [61.987301, 259.0], [69.0336, 13.0], [71.012901, 565.0], [72.992104, 31.0], [73.028503, 26.0], [75.007698, 35.0], [83.012703, 15.0], [84.9897, 209.0], [85.028397, 81.0], [87.007797, 142.0], [89.023201, 260.0], [90.9972, 11.0], [95.012604, 22.0], [97.028603, 11.0], [99.007599, 33.0], [101.0233, 90.0], [113.0233, 73.0], [117.018097, 25.0], [119.034103, 32.0], [125.023499, 16.0], [134.986801, 16.0], [141.018204, 13.0], [161.044601, 108.0], [179.055298, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norisoboldine (delta mass: 76.0158 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:6711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325385", "EXTRACTSCAN": "3846", "SCANS": "3846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ea-0097000000-84053b1525425985526c"}, "peaks": [[79.150497, 11.0], [152.019196, 10.0], [217.0215, 15.0], [254.045395, 39.0], [254.080505, 10.0], [268.060913, 18.0], [269.069214, 90.0], [270.078003, 12.0], [270.114197, 16.0], [271.0849, 21.0], [282.077515, 63.0], [284.09259, 515.0], [285.100006, 43.0], [286.108185, 33.0], [296.092407, 215.0], [297.100403, 431.0], [303.510193, 13.0], [312.123688, 999.0], [341.088898, 11.0], [356.1138, 104.0], [388.002991, 31.0], [388.140594, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 397.2432 Da; putative annotation: N/A; putative formula: C17H31N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "738.352000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:1409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325386", "EXTRACTSCAN": "3847", "SCANS": "3847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2309000000-ff251aecf0078218f70c"}, "peaks": [[54.631001, 18.0], [59.012901, 67.0], [62.1744, 19.0], [70.115601, 17.0], [71.012901, 25.0], [73.079697, 19.0], [89.023399, 138.0], [101.023201, 38.0], [107.127899, 18.0], [113.023499, 36.0], [119.034103, 84.0], [121.013802, 19.0], [143.0345, 32.0], [161.044693, 33.0], [165.951599, 21.0], [179.055405, 168.0], [190.5242, 20.0], [203.636307, 25.0], [218.726303, 51.0], [227.390701, 23.0], [230.306595, 20.0], [303.503113, 27.0], [341.108307, 999.0], [354.324097, 22.0], [387.114288, 132.0], [605.662415, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 294.085 Da; putative annotation: N/A; putative formula: C13H14N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325387", "EXTRACTSCAN": "3848", "SCANS": "3848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052n-9430000000-874a14d44c20e92adddd"}, "peaks": [[50.004398, 33.0], [52.350101, 37.0], [55.2938, 37.0], [57.033501, 54.0], [59.012901, 54.0], [59.315102, 33.0], [60.7029, 36.0], [83.371803, 33.0], [85.028397, 999.0], [96.959, 802.0], [98.954903, 142.0], [100.932602, 44.0], [124.821701, 35.0], [129.018295, 131.0], [138.793594, 38.0], [143.191803, 34.0], [147.028793, 134.0], [155.613907, 36.0], [162.777802, 32.0], [191.018799, 764.0], [209.029602, 705.0], [218.919495, 35.0], [231.291306, 34.0], [289.995514, 34.0], [303.503601, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Phe (delta mass: 84.978 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_177NEG:scan:4620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325388", "EXTRACTSCAN": "3849", "SCANS": "3849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2309000000-d9667ace973bc7e93bae"}, "peaks": [[51.6381, 27.0], [54.106998, 27.0], [55.826, 24.0], [61.988602, 35.0], [62.281502, 22.0], [66.3927, 23.0], [71.025398, 54.0], [76.997398, 29.0], [89.077698, 26.0], [91.055901, 54.0], [94.852402, 25.0], [111.4571, 23.0], [116.649498, 22.0], [138.946106, 28.0], [141.203094, 24.0], [144.7453, 23.0], [147.0466, 135.0], [163.089005, 56.0], [164.072906, 104.0], [175.089203, 172.0], [205.966003, 26.0], [226.931, 28.0], [250.125397, 39.0], [251.219299, 31.0], [305.167694, 21.0], [311.143188, 999.0], [312.147095, 29.0], [396.122101, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 176.0326 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_76NEG:scan:3741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325389", "EXTRACTSCAN": "3850", "SCANS": "3850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1290000000-5de6ae20ba111dc7d9ee"}, "peaks": [[58.472099, 10.0], [71.013802, 19.0], [72.993301, 94.0], [79.477203, 10.0], [85.029701, 18.0], [89.024597, 20.0], [101.024696, 19.0], [113.024902, 83.0], [124.678802, 10.0], [131.035507, 15.0], [133.014603, 41.0], [147.003204, 65.0], [147.647003, 11.0], [161.018906, 11.0], [164.005295, 16.0], [174.998093, 28.0], [175.025101, 43.0], [192.7724, 12.0], [195.004303, 43.0], [215.010803, 999.0], [229.026901, 20.0], [257.021698, 171.0], [287.033813, 11.0], [391.0448, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 499.2358 Da; putative annotation: N/A; putative formula: C31H33NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_105NEG:scan:5641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325390", "EXTRACTSCAN": "3851", "SCANS": "3851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3911100000-f2a85a34bd028532811d"}, "peaks": [[71.014198, 44.0], [72.9935, 30.0], [85.029999, 380.0], [86.033501, 48.0], [89.024902, 13.0], [95.014503, 132.0], [96.017799, 20.0], [101.025101, 29.0], [103.004402, 18.0], [113.0252, 999.0], [114.028603, 149.0], [115.004501, 17.0], [131.036102, 46.0], [132.039398, 10.0], [133.015198, 33.0], [157.015106, 13.0], [173.474503, 25.0], [175.026199, 288.0], [176.029694, 49.0], [278.137299, 123.0], [279.1409, 144.0], [397.175415, 91.0], [398.178589, 188.0], [497.230896, 24.0], [498.232208, 121.0], [498.293915, 95.0], [674.265625, 37.0], [674.330078, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 332.0682 Da; putative annotation: N/A; putative formula: C20H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325391", "EXTRACTSCAN": "3852", "SCANS": "3852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-d0190e4cea84863cc8a6"}, "peaks": [[79.957703, 56.0], [80.9655, 72.0], [132.046204, 33.0], [172.992401, 11.0], [212.003693, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 240.1007 Da; putative annotation: N/A; putative formula: C13H20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:1934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325392", "EXTRACTSCAN": "3853", "SCANS": "3853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3910000000-577d4fe1e66d49285584"}, "peaks": [[57.034401, 34.0], [59.013802, 65.0], [71.013901, 52.0], [72.993103, 66.0], [73.029602, 46.0], [85.029602, 330.0], [89.0243, 24.0], [95.014, 109.0], [101.024498, 31.0], [103.0037, 17.0], [112.985497, 45.0], [113.024498, 999.0], [114.027702, 50.0], [120.012398, 35.0], [129.019699, 21.0], [131.035202, 40.0], [151.113205, 57.0], [157.014297, 19.0], [174.956802, 18.0], [175.025101, 227.0], [193.035706, 68.0], [195.102997, 307.0], [196.106705, 25.0], [239.092697, 230.0], [240.095993, 27.0], [257.071808, 18.0], [285.065887, 97.0], [346.036102, 20.0], [415.023102, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 292.2032 Da; putative annotation: N/A; putative formula: C12H29N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325393", "EXTRACTSCAN": "3854", "SCANS": "3854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9540500000-3629469a39acc724a916"}, "peaks": [[56.823799, 67.0], [57.006901, 57.0], [58.005199, 56.0], [59.013302, 407.0], [69.6091, 64.0], [71.013397, 437.0], [72.992996, 64.0], [85.029198, 62.0], [89.0242, 403.0], [89.028801, 61.0], [95.013496, 78.0], [101.0242, 212.0], [111.351097, 67.0], [113.0243, 189.0], [115.0401, 249.0], [119.035202, 188.0], [121.877701, 75.0], [192.945206, 67.0], [272.513092, 66.0], [291.196686, 774.0], [296.491089, 77.0], [471.259308, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 186.1251 Da; putative annotation: N/A; putative formula: C10H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:2168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325394", "EXTRACTSCAN": "3855", "SCANS": "3855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3920000000-ee8532fc522b285ae249"}, "peaks": [[59.012402, 245.0], [71.012398, 79.0], [73.028099, 16.0], [85.028099, 66.0], [89.023003, 91.0], [99.080101, 18.0], [101.023003, 119.0], [113.023102, 14.0], [119.033699, 23.0], [131.033905, 14.0], [163.060196, 67.0], [181.070908, 999.0], [185.117706, 13.0], [203.128296, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Chloro-2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-(1,2,6-trimethyl-5-oxocyclohex-3-en-1-yl)penta-2,4-dienyl]benzaldehyde (delta mass: 135.9748 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:4526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325395", "EXTRACTSCAN": "3856", "SCANS": "3856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0020900000-94e02fc788a4b4caf209"}, "peaks": [[68.456902, 11.0], [73.167198, 10.0], [79.129799, 10.0], [80.818703, 10.0], [87.578102, 12.0], [112.984299, 49.0], [115.171402, 12.0], [128.973099, 21.0], [131.925003, 12.0], [209.000595, 92.0], [228.079498, 24.0], [264.055695, 156.0], [265.063385, 29.0], [280.409912, 13.0], [319.110199, 69.0], [324.086792, 14.0], [332.162415, 15.0], [401.152405, 999.0], [531.439575, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Peltatin (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_7:scan:1858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325396", "EXTRACTSCAN": "3857", "SCANS": "3857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0002900000-0ebdc0d404b5af7c8927"}, "peaks": [[121.028198, 12.0], [127.074997, 25.0], [153.054596, 13.0], [159.044006, 12.0], [171.065308, 22.0], [173.059692, 23.0], [200.047104, 11.0], [271.060791, 10.0], [311.093201, 11.0], [325.106812, 11.0], [339.087006, 12.0], [355.082306, 54.0], [370.105408, 27.0], [383.076904, 74.0], [384.122314, 11.0], [385.129211, 43.0], [398.100189, 60.0], [413.124115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 276.1 Da; putative annotation: N/A; putative formula: C15H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325397", "EXTRACTSCAN": "3858", "SCANS": "3858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08p4-9850100000-a5aa1df0de67189f8308"}, "peaks": [[54.299301, 63.0], [57.033298, 92.0], [59.012501, 558.0], [62.0867, 64.0], [64.038399, 68.0], [70.0205, 68.0], [71.012398, 330.0], [72.991699, 566.0], [73.028, 194.0], [75.007103, 88.0], [77.092796, 61.0], [85.028099, 582.0], [88.860603, 71.0], [89.022903, 260.0], [92.607498, 82.0], [95.012604, 120.0], [96.958504, 120.0], [101.0233, 191.0], [103.002296, 277.0], [113.023102, 999.0], [130.469299, 72.0], [131.0336, 115.0], [157.013702, 79.0], [176.513504, 75.0], [177.054596, 264.0], [177.127304, 548.0], [193.033707, 458.0], [209.042206, 77.0], [221.117798, 215.0], [245.003098, 75.0], [249.113098, 539.0], [263.1875, 73.0], [275.092987, 155.0], [292.156799, 156.0], [293.103485, 502.0], [293.157104, 105.0], [364.396393, 85.0], [469.132996, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 532.1931 Da; putative annotation: N/A; putative formula: C24H24N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:4795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325398", "EXTRACTSCAN": "3859", "SCANS": "3859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qj-7900000000-6dd1ee6104d7dabc46df"}, "peaks": [[54.043098, 122.0], [54.1978, 124.0], [57.033298, 140.0], [59.012402, 295.0], [71.012299, 212.0], [74.415901, 147.0], [85.028099, 861.0], [87.007599, 246.0], [91.806099, 181.0], [92.735199, 133.0], [95.012604, 237.0], [97.992203, 137.0], [99.007004, 315.0], [101.480103, 139.0], [103.003098, 145.0], [113.022797, 999.0], [115.001701, 169.0], [117.017899, 168.0], [134.036194, 281.0], [149.059402, 479.0], [175.023697, 222.0], [179.6772, 176.0], [183.101501, 960.0], [217.214706, 147.0], [325.090515, 229.0], [417.564087, 174.0], [531.18457, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 320.2348 Da; putative annotation: N/A; putative formula: C20H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:12073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325399", "EXTRACTSCAN": "3860", "SCANS": "3860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ntl-7901000000-51ad669917d79cf6dd4d"}, "peaks": [[58.1101, 141.0], [58.450298, 176.0], [59.0131, 757.0], [60.772202, 155.0], [61.426102, 188.0], [64.087402, 191.0], [70.043198, 150.0], [71.013298, 889.0], [71.347603, 187.0], [71.764099, 151.0], [85.029099, 314.0], [89.024101, 999.0], [93.132301, 164.0], [101.0242, 958.0], [104.7537, 184.0], [112.985497, 608.0], [113.024498, 745.0], [119.035004, 365.0], [125.024902, 245.0], [131.034805, 515.0], [133.108795, 231.0], [138.562103, 157.0], [144.697906, 184.0], [146.696396, 199.0], [147.202805, 164.0], [179.055893, 260.0], [191.056396, 465.0], [291.196411, 557.0], [317.049103, 243.0], [324.151001, 182.0], [341.107605, 205.0], [432.994598, 197.0], [435.060608, 194.0], [483.565796, 185.0], [537.455322, 190.0], [581.488525, 218.0], [615.343018, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 152.0112 Da; putative annotation: N/A; putative formula: C2HN8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:10223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325400", "EXTRACTSCAN": "3861", "SCANS": "3861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8958000000-f84e69a87d40ba0e4ea3"}, "peaks": [[51.705399, 82.0], [54.159199, 105.0], [71.012901, 93.0], [75.819199, 93.0], [81.010201, 98.0], [83.049698, 304.0], [84.084801, 93.0], [89.024101, 152.0], [90.864098, 99.0], [91.913597, 426.0], [94.281097, 93.0], [96.373299, 100.0], [121.029404, 208.0], [125.0242, 132.0], [125.821404, 99.0], [135.281097, 120.0], [139.4729, 116.0], [144.670105, 104.0], [147.6129, 113.0], [153.791107, 119.0], [155.826706, 104.0], [169.014297, 377.0], [189.091904, 193.0], [195.066498, 117.0], [197.118103, 128.0], [205.087097, 469.0], [215.128906, 305.0], [227.448303, 114.0], [239.939301, 123.0], [285.040192, 194.0], [300.998901, 128.0], [311.12851, 999.0], [312.031891, 116.0], [312.133301, 367.0], [320.850311, 118.0], [325.622009, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 72.0215 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep2:scan:1688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325401", "EXTRACTSCAN": "3862", "SCANS": "3862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4691000000-0220c0f6a997eb4e5c31"}, "peaks": [[52.013302, 191.0], [53.040501, 149.0], [66.069, 161.0], [71.812202, 179.0], [81.005997, 193.0], [97.424301, 192.0], [118.4394, 236.0], [130.145401, 193.0], [138.337097, 249.0], [152.492905, 188.0], [160.434601, 189.0], [186.183502, 207.0], [198.452805, 193.0], [201.147598, 230.0], [209.868896, 244.0], [216.385605, 999.0], [238.754501, 238.0], [265.966187, 232.0], [304.124908, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380620-01_C21H24O11_(3R,3'R,4R,6'S,7R)-5-Hydroxy-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3',4,7-triyl triacetate (delta mass: 474.1115 Da; putative annotation: N/A; putative formula: C31H14N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8200:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325402", "EXTRACTSCAN": "3863", "SCANS": "3863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0211900000-89476ed7f4b5c47de676"}, "peaks": [[133.027206, 14.0], [149.026199, 10.0], [163.042999, 12.0], [165.019806, 11.0], [176.0112, 15.0], [177.0186, 241.0], [193.050903, 31.0], [201.0578, 10.0], [219.028793, 57.0], [237.039505, 12.0], [243.069397, 17.0], [245.083893, 28.0], [246.011398, 11.0], [271.065704, 17.0], [279.052185, 34.0], [287.093597, 24.0], [289.069214, 18.0], [303.08551, 18.0], [331.081299, 64.0], [349.091797, 29.0], [391.105988, 105.0], [409.118713, 15.0], [451.124786, 999.0], [452.130188, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-35:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325403", "EXTRACTSCAN": "3864", "SCANS": "3864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190000000-931d8cc303b0bfa2a7bb"}, "peaks": [[71.013496, 35.0], [161.870804, 24.0], [165.055496, 115.0], [175.040207, 21.0], [177.019501, 26.0], [177.055206, 27.0], [177.091599, 101.0], [187.076202, 111.0], [190.0634, 20.0], [191.034698, 64.0], [191.071106, 49.0], [193.050598, 70.0], [201.055298, 32.0], [201.092194, 28.0], [202.062805, 69.0], [203.0345, 75.0], [203.070801, 124.0], [204.988907, 40.0], [205.050507, 25.0], [205.086594, 999.0], [206.090195, 111.0], [209.045303, 47.0], [217.086594, 80.0], [217.859695, 43.0], [218.089905, 31.0], [219.067795, 39.0], [219.103195, 42.0], [221.046707, 49.0], [221.081604, 61.0], [230.058197, 37.0], [231.065598, 106.0], [233.0448, 28.0], [235.061005, 38.0], [239.128494, 51.0], [245.081604, 93.0], [249.037292, 23.0], [249.076401, 673.0], [250.080399, 86.0], [251.055893, 39.0], [261.076508, 56.0], [262.080688, 28.0], [263.0914, 38.0], [264.122986, 40.0], [273.041199, 46.0], [289.071686, 28.0], [305.067413, 23.0], [307.082489, 248.0], [307.118713, 26.0], [307.156097, 20.0], [307.191406, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tyr-Leu (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL31:scan:1776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325404", "EXTRACTSCAN": "3865", "SCANS": "3865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0490000000-f8abf909eb5067b5afa2"}, "peaks": [[72.944199, 11.0], [87.974602, 15.0], [107.048798, 21.0], [129.104797, 44.0], [130.087296, 231.0], [141.1064, 39.0], [142.970795, 42.0], [143.123093, 44.0], [187.108704, 98.0], [231.119095, 12.0], [232.134201, 25.0], [249.159103, 55.0], [293.150787, 999.0], [296.204803, 21.0], [329.184601, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N2,N2-Dimethylguanosine (delta mass: 35.9745 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S1:scan:1581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325405", "EXTRACTSCAN": "3866", "SCANS": "3866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0907000000-2a8acda37f9390c0240d"}, "peaks": [[59.014301, 37.0], [133.014694, 160.0], [133.026001, 42.0], [163.0466, 31.0], [178.074203, 877.0], [184.0793, 33.0], [310.115997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid benzyl ester (delta mass: 208.0581 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run998:scan:1987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325406", "EXTRACTSCAN": "3867", "SCANS": "3867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-3890000000-28a5be1582bf2ff1def0"}, "peaks": [[73.029404, 29.0], [92.026802, 72.0], [93.034599, 263.0], [99.008797, 315.0], [101.024498, 12.0], [107.050301, 21.0], [108.021797, 22.0], [113.024498, 17.0], [115.0401, 46.0], [117.019402, 95.0], [121.029602, 404.0], [123.045197, 85.0], [136.016693, 54.0], [137.024506, 434.0], [138.996399, 11.0], [139.001297, 130.0], [151.0401, 17.0], [153.019501, 16.0], [161.024307, 11.0], [161.046005, 21.0], [165.979797, 10.0], [166.996307, 43.0], [173.498398, 71.0], [185.007797, 16.0], [197.060806, 64.0], [199.076706, 25.0], [202.078796, 393.0], [202.095795, 80.0], [202.100693, 61.0], [207.050995, 32.0], [227.071503, 999.0], [281.066803, 156.0], [335.147705, 39.0], [367.176514, 27.0], [389.159302, 11.0], [435.096985, 13.0], [435.129791, 33.0], [435.16391, 79.0], [435.274689, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 645.6078 Da; putative annotation: N/A; putative formula: C43H75N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.664000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_PQC_2x_HILICneg:scan:1604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325407", "EXTRACTSCAN": "3868", "SCANS": "3868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9411003060-f0866bd90ee16daede87"}, "peaks": [[59.014, 392.0], [71.014, 259.0], [71.624001, 28.0], [85.030098, 64.0], [87.009003, 26.0], [89.024597, 383.0], [91.620903, 32.0], [91.6325, 53.0], [96.960297, 128.0], [101.024803, 195.0], [113.025299, 144.0], [119.035202, 160.0], [129.2285, 22.0], [143.035294, 29.0], [161.046005, 32.0], [179.057205, 86.0], [212.153397, 26.0], [219.634705, 20.0], [239.238007, 46.0], [268.960785, 22.0], [280.264404, 77.0], [335.333893, 109.0], [363.329712, 25.0], [365.340912, 21.0], [381.337494, 51.0], [406.370209, 43.0], [449.487213, 22.0], [644.601929, 411.0], [645.604675, 36.0], [652.196289, 23.0], [662.610718, 33.0], [824.641602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 195.0283 Da; putative annotation: N/A; putative formula: C7H5N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SIR24b:scan:5244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325408", "EXTRACTSCAN": "3869", "SCANS": "3869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7950000000-dcb8b48421d14c104535"}, "peaks": [[53.6703, 16.0], [57.032902, 58.0], [57.412102, 15.0], [59.012199, 20.0], [66.607101, 18.0], [70.456398, 16.0], [71.012199, 54.0], [72.991302, 25.0], [83.0121, 23.0], [84.019798, 32.0], [85.027802, 924.0], [85.525902, 18.0], [86.031097, 96.0], [87.650902, 21.0], [89.022903, 18.0], [92.191299, 76.0], [111.007301, 32.0], [121.027603, 20.0], [122.036102, 239.0], [124.015099, 138.0], [129.0177, 73.0], [130.020905, 22.0], [133.013107, 53.0], [136.015305, 35.0], [136.858902, 19.0], [137.023102, 238.0], [139.038101, 22.0], [141.108093, 19.0], [147.028198, 55.0], [149.023499, 29.0], [153.018494, 31.0], [154.026001, 137.0], [168.037704, 22.0], [173.008301, 21.0], [191.018707, 436.0], [192.021301, 21.0], [194.021606, 122.0], [200.580002, 23.0], [209.029297, 999.0], [277.827087, 21.0], [345.145508, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325409", "EXTRACTSCAN": "3870", "SCANS": "3870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0809000000-ca2e48ec4be9bd4535e0"}, "peaks": [[126.090797, 19.0], [126.903397, 14.0], [130.0858, 49.0], [147.080002, 21.0], [149.095795, 822.0], [163.111603, 43.0], [177.091003, 27.0], [262.181, 79.0], [306.17099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 37.9738 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:3185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325410", "EXTRACTSCAN": "3871", "SCANS": "3871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0908000000-4df4f325be8d50845b30"}, "peaks": [[124.039101, 11.0], [126.091301, 18.0], [130.086105, 63.0], [161.0961, 26.0], [163.111694, 968.0], [164.115204, 32.0], [165.116806, 22.0], [191.107193, 26.0], [227.128494, 19.0], [276.196899, 93.0], [320.186707, 999.0], [322.192505, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 425.3512 Da; putative annotation: N/A; putative formula: C26H51NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A5:scan:1758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325411", "EXTRACTSCAN": "3872", "SCANS": "3872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9301000000-5a0bfcf8f398486d329c"}, "peaks": [[51.7925, 113.0], [56.1465, 131.0], [58.229599, 113.0], [59.013302, 999.0], [62.2365, 133.0], [66.7351, 136.0], [67.277702, 137.0], [71.013496, 584.0], [75.482697, 141.0], [79.119102, 131.0], [83.331902, 140.0], [89.0242, 933.0], [95.1306, 141.0], [101.024696, 470.0], [113.024803, 313.0], [119.0354, 428.0], [121.405197, 168.0], [309.317596, 217.0], [380.355103, 409.0], [424.3461, 415.0], [600.466309, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 196.073 Da; putative annotation: N/A; putative formula: C4H13N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:3444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325412", "EXTRACTSCAN": "3873", "SCANS": "3873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-2923000000-aabaf42847cf7b0a4f8c"}, "peaks": [[58.005402, 22.0], [59.013199, 140.0], [71.013298, 124.0], [72.992699, 14.0], [87.008301, 11.0], [89.024101, 221.0], [101.0243, 289.0], [113.0243, 61.0], [119.034897, 424.0], [131.035095, 15.0], [135.044601, 15.0], [136.0522, 13.0], [137.0242, 24.0], [143.034302, 14.0], [149.045593, 46.0], [151.039703, 13.0], [151.076706, 13.0], [161.045303, 23.0], [165.056, 99.0], [179.056198, 87.0], [191.057007, 26.0], [195.066299, 999.0], [209.046295, 21.0], [209.066605, 467.0], [297.152588, 38.0], [327.109009, 102.0], [357.119202, 756.0], [477.069794, 16.0], [537.181885, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 642.2374 Da; putative annotation: N/A; putative formula: C32H34N8O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:4270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325413", "EXTRACTSCAN": "3874", "SCANS": "3874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-af11ec0b861f98464543"}, "peaks": [[51.380402, 10.0], [60.674801, 10.0], [130.974396, 10.0], [137.098297, 15.0], [179.108704, 75.0], [179.826599, 10.0], [214.027802, 11.0], [245.155502, 113.0], [271.134705, 41.0], [286.880005, 20.0], [289.144104, 62.0], [295.21109, 15.0], [311.202606, 89.0], [313.218903, 123.0], [339.146606, 16.0], [339.197815, 290.0], [339.247589, 20.0], [357.208496, 999.0], [365.391907, 11.0], [642.982422, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00142 Luteolin-7-glucoside (delta mass: 162.0559 Da; putative annotation: N/A; putative formula: C5H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325414", "EXTRACTSCAN": "3875", "SCANS": "3875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0072900000-d9abda092dca2c9af45f"}, "peaks": [[78.866699, 23.0], [111.011002, 21.0], [247.968796, 21.0], [284.035309, 115.0], [285.041412, 733.0], [285.121185, 41.0], [309.041809, 60.0], [327.052002, 77.0], [343.043915, 94.0], [357.059601, 53.0], [373.056885, 63.0], [429.080597, 31.0], [447.094513, 999.0], [489.103088, 42.0], [532.441284, 25.0], [549.036621, 20.0], [593.177917, 21.0], [609.150513, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00212 PE 38:5 (delta mass: 67.9921 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "832.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-4_Neg_high:scan:5946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325415", "EXTRACTSCAN": "3876", "SCANS": "3876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0049000200-0b232e56e4092579197b"}, "peaks": [[112.983803, 42.0], [112.984497, 52.0], [112.9851, 39.0], [140.010101, 32.0], [140.011002, 30.0], [196.036606, 34.0], [255.228699, 32.0], [255.230896, 45.0], [255.233093, 39.0], [259.237, 33.0], [259.239288, 57.0], [259.241486, 74.0], [259.243713, 58.0], [259.246002, 34.0], [281.238708, 52.0], [281.241211, 172.0], [281.243805, 325.0], [281.246307, 469.0], [281.24881, 419.0], [281.251404, 259.0], [281.253906, 111.0], [281.256409, 30.0], [303.215912, 30.0], [303.218689, 32.0], [303.221588, 95.0], [303.224396, 333.0], [303.227203, 662.0], [303.230103, 999.0], [303.23291, 954.0], [303.235687, 604.0], [303.238586, 280.0], [303.241394, 79.0], [329.238586, 38.0], [329.241791, 79.0], [329.244995, 123.0], [329.248199, 125.0], [329.251404, 81.0], [329.254608, 40.0], [478.280304, 46.0], [478.285889, 79.0], [478.291504, 97.0], [478.297089, 72.0], [478.302704, 40.0], [764.48761, 68.0], [764.499023, 167.0], [764.510315, 276.0], [764.521729, 318.0], [764.53302, 226.0], [764.544312, 123.0], [764.555725, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 554.3094 Da; putative annotation: N/A; putative formula: C34H44N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "766.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C1:scan:1878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325416", "EXTRACTSCAN": "3877", "SCANS": "3877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9120000000-f1d87ccf916e75362675"}, "peaks": [[54.251301, 39.0], [65.0914, 38.0], [79.469101, 41.0], [79.957703, 999.0], [80.965599, 225.0], [91.972397, 108.0], [110.818398, 45.0], [132.046799, 118.0], [212.002304, 282.0], [233.450699, 43.0], [423.837097, 59.0], [619.268677, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 169.1471 Da; putative annotation: N/A; putative formula: C10H19NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep3:scan:2766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325417", "EXTRACTSCAN": "3878", "SCANS": "3878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-a4731ed084c90c9baddd"}, "peaks": [[58.029701, 32.0], [65.039703, 13.0], [65.3162, 12.0], [65.319397, 14.0], [81.034599, 44.0], [95.014, 14.0], [99.926102, 14.0], [102.948601, 11.0], [108.045502, 999.0], [123.009003, 14.0], [124.016602, 24.0], [124.040604, 13.0], [135.009201, 23.0], [139.039703, 13.0], [144.066696, 11.0], [146.938599, 34.0], [151.039902, 12.0], [152.011703, 90.0], [152.035294, 371.0], [155.035706, 45.0], [167.035095, 295.0], [168.139694, 125.0], [182.117599, 10.0], [189.796799, 10.0], [200.128494, 12.0], [216.176407, 13.0], [260.165192, 151.0], [292.189789, 22.0], [292.649597, 11.0], [295.622498, 11.0], [304.155792, 81.0], [321.156311, 20.0], [336.183014, 62.0], [336.218292, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 87.0207 Da; putative annotation: N/A; putative formula: C5HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:2324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325418", "EXTRACTSCAN": "3879", "SCANS": "3879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-8209e4e823be5030fab7"}, "peaks": [[59.014, 14.0], [71.0886, 11.0], [94.925201, 14.0], [106.459198, 11.0], [112.986397, 11.0], [118.196198, 12.0], [122.098099, 10.0], [138.143204, 13.0], [146.961502, 46.0], [160.977203, 11.0], [199.953003, 10.0], [201.128998, 29.0], [202.069107, 13.0], [202.078796, 999.0], [203.081894, 177.0], [245.118195, 32.0], [274.776489, 10.0], [289.060211, 13.0], [289.108795, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 288.058 Da; putative annotation: N/A; putative formula: C14H14N2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_M10_S2_W1:scan:1302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325419", "EXTRACTSCAN": "3880", "SCANS": "3880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-0790000000-5e39ce331786357b713b"}, "peaks": [[80.9646, 106.0], [122.062302, 65.0], [123.033798, 87.0], [130.063095, 90.0], [131.071503, 45.0], [134.061096, 34.0], [139.039001, 46.0], [149.022705, 48.0], [151.037704, 73.0], [155.070694, 49.0], [156.103302, 49.0], [176.073807, 26.0], [192.0672, 300.0], [192.102295, 928.0], [199.062698, 153.0], [210.061905, 143.0], [210.0802, 86.0], [210.115402, 999.0], [219.052704, 29.0], [221.011902, 102.0], [221.025803, 29.0], [246.8535, 31.0], [253.070007, 157.0], [253.1203, 31.0], [254.048904, 282.0], [254.064194, 63.0], [254.105698, 392.0], [454.132294, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Paxilline (delta mass: 46.0026 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8288:scan:546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325420", "EXTRACTSCAN": "3881", "SCANS": "3881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0040-0049600000-caf914f0144b6366614a"}, "peaks": [[237.0168, 518.0], [248.303299, 131.0], [302.9888, 134.0], [311.042297, 281.0], [340.174713, 103.0], [358.173615, 163.0], [376.190491, 676.0], [434.224213, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 156.0794 Da; putative annotation: N/A; putative formula: C9H8N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325421", "EXTRACTSCAN": "3882", "SCANS": "3882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adl-2934000000-c266558fda0e5136e6a4"}, "peaks": [[58.029701, 97.0], [74.024803, 204.0], [82.029701, 26.0], [86.024803, 76.0], [87.056198, 52.0], [90.0019, 11.0], [97.040604, 19.0], [99.056503, 172.0], [101.072098, 34.0], [102.056, 32.0], [109.040901, 12.0], [112.040497, 20.0], [120.012703, 11.0], [123.056702, 20.0], [124.0075, 12.0], [125.035599, 27.0], [127.051003, 36.0], [128.035507, 533.0], [135.056396, 48.0], [141.067093, 41.0], [143.046402, 655.0], [145.061996, 27.0], [146.045807, 71.0], [153.067398, 46.0], [160.007507, 187.0], [166.098907, 25.0], [167.046402, 54.0], [167.082993, 31.0], [177.034302, 61.0], [179.0466, 154.0], [184.109802, 11.0], [185.057205, 30.0], [192.078201, 10.0], [197.057602, 24.0], [210.088806, 132.0], [242.078598, 22.0], [254.078598, 240.0], [272.089111, 323.0], [288.066589, 139.0], [306.077087, 999.0], [462.151489, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 126.0285 Da; putative annotation: N/A; putative formula: C2H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325422", "EXTRACTSCAN": "3883", "SCANS": "3883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-567d84e78556cada2683"}, "peaks": [[94.030701, 170.0], [114.058502, 14.0], [116.073303, 19.0], [127.051003, 13.0], [128.034698, 49.0], [129.037796, 32.0], [129.098999, 10.0], [131.037506, 31.0], [132.045502, 67.0], [142.0298, 19.0], [143.119293, 18.0], [145.061707, 13.0], [158.082703, 18.0], [160.039597, 999.0], [161.044098, 18.0], [162.052505, 23.0], [196.145798, 42.0], [200.142395, 42.0], [224.089401, 11.0], [240.069504, 18.0], [240.139099, 16.0], [286.13269, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 81.0317 Da; putative annotation: N/A; putative formula: C3H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325423", "EXTRACTSCAN": "3884", "SCANS": "3884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-7e27880101d4d47e8954"}, "peaks": [[51.607498, 60.0], [53.6311, 62.0], [56.556, 54.0], [57.709499, 62.0], [61.9883, 111.0], [64.696098, 50.0], [65.039497, 94.0], [71.607697, 53.0], [79.957497, 622.0], [80.917099, 303.0], [108.568298, 71.0], [135.046097, 280.0], [147.0336, 100.0], [148.053406, 129.0], [149.061996, 697.0], [162.057098, 335.0], [178.088196, 999.0], [179.035507, 619.0], [179.092102, 111.0], [194.505997, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 419.1349 Da; putative annotation: N/A; putative formula: C21H21N7O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325424", "EXTRACTSCAN": "3885", "SCANS": "3885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9400000000-75b94c29c5c013d97296"}, "peaks": [[51.5975, 32.0], [55.0186, 42.0], [57.034302, 174.0], [58.1068, 33.0], [59.013699, 298.0], [59.016102, 38.0], [67.963402, 42.0], [68.995796, 58.0], [69.100098, 35.0], [71.014, 518.0], [72.993103, 241.0], [75.008598, 46.0], [85.0299, 999.0], [91.995598, 49.0], [95.014603, 227.0], [101.369102, 41.0], [113.025497, 821.0], [133.015305, 41.0], [153.031601, 94.0], [175.025696, 237.0], [175.707504, 46.0], [194.729401, 43.0], [202.389404, 42.0], [256.663208, 42.0], [350.089508, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 521.2279 Da; putative annotation: N/A; putative formula: C28H35N5OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "696.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325425", "EXTRACTSCAN": "3886", "SCANS": "3886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-9804000000-d21597eea87902817fb5"}, "peaks": [[55.017899, 15.0], [57.033699, 67.0], [59.013, 143.0], [71.0131, 268.0], [72.992401, 147.0], [73.028801, 29.0], [75.008102, 102.0], [79.956596, 24.0], [83.013298, 18.0], [84.021202, 16.0], [85.028999, 612.0], [86.032303, 26.0], [87.008202, 46.0], [89.023903, 79.0], [92.085197, 24.0], [95.013496, 128.0], [99.008499, 26.0], [101.0242, 22.0], [103.003799, 34.0], [113.024399, 999.0], [114.027901, 51.0], [115.0037, 46.0], [130.066101, 47.0], [131.035095, 22.0], [133.014206, 74.0], [157.014496, 28.0], [174.055801, 51.0], [175.024796, 237.0], [176.027893, 16.0], [187.006393, 43.0], [193.034698, 44.0], [345.155304, 194.0], [346.159088, 20.0], [349.150604, 18.0], [350.088196, 542.0], [351.091705, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TRICARBALLYLIC ACID (delta mass: 40.0318 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:6443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325426", "EXTRACTSCAN": "3887", "SCANS": "3887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9300000000-c2b9e9538397776d4a6e"}, "peaks": [[44.0131, 39.0], [54.095001, 39.0], [55.015701, 39.0], [57.0322, 39.0], [59.010399, 46.0], [68.819901, 46.0], [69.031097, 995.0], [71.007896, 183.0], [72.9851, 39.0], [73.192902, 39.0], [85.020897, 91.0], [86.7845, 39.0], [87.043999, 999.0], [89.3218, 39.0], [90.224701, 39.0], [97.063004, 39.0], [112.038696, 39.0], [112.680801, 39.0], [113.022697, 183.0], [114.999001, 46.0], [119.521797, 39.0], [125.890198, 39.0], [131.035004, 91.0], [153.126007, 39.0], [154.950607, 39.0], [155.106293, 39.0], [157.005905, 228.0], [157.8311, 39.0], [157.953003, 39.0], [158.076706, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 432.2735 Da; putative annotation: N/A; putative formula: C23H36N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:35:scan:4053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325427", "EXTRACTSCAN": "3888", "SCANS": "3888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0219000000-da16dc61203ced73c0c0"}, "peaks": [[91.041, 23.0], [99.082298, 23.0], [125.097801, 12.0], [127.113701, 19.0], [139.113007, 43.0], [171.101196, 153.0], [183.137497, 14.0], [211.133194, 93.0], [229.144394, 75.0], [293.213013, 19.0], [311.223114, 48.0], [329.233887, 999.0], [623.450928, 15.0], [641.462097, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Probenecid (delta mass: 285.1047 Da; putative annotation: N/A; putative formula: C13H21NO2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_501:scan:7056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325428", "EXTRACTSCAN": "3889", "SCANS": "3889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-3910000000-7e8b86062deec781e26e"}, "peaks": [[56.300098, 46.0], [63.961899, 749.0], [64.969597, 256.0], [66.258698, 42.0], [67.771202, 60.0], [74.204803, 49.0], [139.993896, 104.0], [141.001801, 999.0], [141.677002, 50.0], [160.956604, 136.0], [164.075104, 444.0], [198.059601, 986.0], [240.106995, 201.0], [284.095886, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dihydroxy-4-methylcoumarin (delta mass: 328.1518 Da; putative annotation: N/A; putative formula: C16H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325429", "EXTRACTSCAN": "3890", "SCANS": "3890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-4bffc3b52ca48566abb4"}, "peaks": [[63.022701, 43.0], [65.0019, 34.0], [81.033203, 34.0], [83.012497, 15.0], [105.033302, 22.0], [107.012398, 19.0], [119.048798, 12.0], [123.043503, 11.0], [147.043793, 34.0], [149.022903, 28.0], [190.026199, 24.0], [191.033905, 999.0], [233.044998, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 497.3696 Da; putative annotation: N/A; putative formula: C32H51NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "676.426000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:2338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325430", "EXTRACTSCAN": "3891", "SCANS": "3891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-055r-6912000000-b2376e61b6a09b137d36"}, "peaks": [[56.270901, 168.0], [56.522099, 176.0], [59.012299, 949.0], [61.0387, 177.0], [71.0121, 548.0], [89.022903, 999.0], [96.555, 166.0], [100.473297, 169.0], [101.022903, 477.0], [112.9841, 246.0], [113.023102, 322.0], [117.412697, 223.0], [119.033798, 456.0], [125.096397, 888.0], [130.307297, 174.0], [139.578995, 197.0], [151.071701, 181.0], [152.994598, 199.0], [179.054993, 297.0], [187.096603, 586.0], [201.112305, 365.0], [281.285309, 505.0], [381.651611, 208.0], [382.334015, 786.0], [676.428589, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 202.0453 Da; putative annotation: N/A; putative formula: C12H10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:4813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325431", "EXTRACTSCAN": "3892", "SCANS": "3892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-9800000000-2bb738a0792f85c01533"}, "peaks": [[50.3545, 137.0], [59.012402, 514.0], [67.570602, 148.0], [71.012299, 382.0], [72.9916, 915.0], [73.028099, 296.0], [85.028, 375.0], [89.022903, 429.0], [95.012199, 166.0], [101.023003, 241.0], [103.002296, 345.0], [113.022903, 999.0], [118.452103, 155.0], [131.0336, 348.0], [133.013306, 187.0], [161.044296, 215.0], [193.033997, 850.0], [224.328506, 156.0], [295.408112, 145.0], [395.082397, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 254.1869 Da; putative annotation: N/A; putative formula: C15H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325432", "EXTRACTSCAN": "3893", "SCANS": "3893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9210100000-cc9bf1a9b4314b2bd2fc"}, "peaks": [[57.0331, 169.0], [57.4953, 101.0], [59.012402, 292.0], [65.797203, 103.0], [71.012497, 375.0], [72.9916, 155.0], [75.007401, 236.0], [77.949997, 121.0], [85.028099, 999.0], [91.792801, 145.0], [95.012802, 191.0], [95.577599, 104.0], [95.583801, 106.0], [98.077797, 118.0], [99.007301, 151.0], [113.022903, 870.0], [195.239807, 142.0], [226.399994, 132.0], [253.143005, 211.0], [253.180695, 233.0], [429.211792, 491.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 212.0684 Da; putative annotation: N/A; putative formula: C10H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325433", "EXTRACTSCAN": "3894", "SCANS": "3894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-b38de7f119556c513bc3"}, "peaks": [[55.017601, 14.0], [57.033401, 12.0], [59.012501, 217.0], [63.401199, 10.0], [67.017502, 24.0], [67.054001, 14.0], [69.033203, 17.0], [70.178497, 20.0], [71.012497, 222.0], [72.991898, 11.0], [73.028198, 45.0], [78.957703, 39.0], [83.012604, 20.0], [85.028, 36.0], [89.023201, 80.0], [93.033401, 33.0], [97.028297, 15.0], [101.023102, 147.0], [107.049202, 14.0], [109.028397, 12.0], [109.0644, 279.0], [109.0718, 16.0], [111.007301, 145.0], [111.0438, 14.0], [113.023003, 25.0], [123.043198, 13.0], [125.023697, 11.0], [131.033295, 16.0], [135.043701, 12.0], [137.022995, 120.0], [149.022903, 15.0], [150.030701, 13.0], [151.039093, 21.0], [153.054398, 88.0], [163.059692, 31.0], [165.054794, 10.0], [179.033096, 12.0], [181.070602, 999.0], [185.080994, 21.0], [197.044601, 35.0], [211.059799, 52.0], [213.076401, 11.0], [215.561493, 10.0], [229.071106, 111.0], [345.131897, 17.0], [349.091187, 11.0], [393.083008, 22.0], [393.141205, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_C2_485:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325434", "EXTRACTSCAN": "3895", "SCANS": "3895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-1da057686a28b895059e"}, "peaks": [[60.399101, 15.0], [81.112396, 23.0], [116.435699, 15.0], [118.0662, 62.0], [128.652893, 17.0], [130.066299, 21.0], [131.037598, 190.0], [133.053604, 24.0], [136.891296, 18.0], [146.061203, 999.0], [148.077103, 178.0], [162.440903, 17.0], [165.608093, 22.0], [180.486298, 20.0], [192.066696, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetic acid (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:5543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325435", "EXTRACTSCAN": "3896", "SCANS": "3896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-23736dfbf5a04f1f35fe"}, "peaks": [[128.050201, 74.0], [130.067398, 357.0], [131.069901, 80.0], [156.044601, 70.0], [161.044693, 36.0], [174.055893, 999.0], [175.058594, 137.0], [175.226898, 25.0], [179.055298, 97.0], [179.108505, 15.0], [189.071793, 10.0], [243.098404, 17.0], [274.139801, 19.0], [293.175507, 26.0], [336.120392, 27.0], [336.12851, 27.0], [336.145813, 34.0], [336.18811, 27.0], [336.208099, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 236.0679 Da; putative annotation: N/A; putative formula: C6H13N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325436", "EXTRACTSCAN": "3897", "SCANS": "3897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-974b0884a10f5e59287d"}, "peaks": [[91.801201, 20.0], [121.028099, 11.0], [133.028305, 25.0], [134.036102, 43.0], [137.023193, 175.0], [161.023193, 102.0], [163.038803, 13.0], [178.026703, 22.0], [193.049698, 999.0], [194.053299, 12.0], [237.076202, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 74.0367 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325437", "EXTRACTSCAN": "3898", "SCANS": "3898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9210000000-e086c593a7550bdcee9c"}, "peaks": [[55.804401, 24.0], [58.374802, 22.0], [59.0131, 864.0], [71.013298, 405.0], [72.992401, 40.0], [75.008202, 28.0], [85.028999, 77.0], [87.391403, 26.0], [89.024101, 999.0], [91.039597, 82.0], [95.646698, 25.0], [95.713699, 25.0], [96.958099, 31.0], [101.024101, 100.0], [113.0242, 59.0], [131.034897, 275.0], [149.045303, 176.0], [223.082108, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 237.108 Da; putative annotation: N/A; putative formula: C8H22N3O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:4953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325438", "EXTRACTSCAN": "3899", "SCANS": "3899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900100000-7f210760ced2ea3e72c8"}, "peaks": [[85.030098, 408.0], [86.033501, 107.0], [87.0093, 16.0], [89.025101, 40.0], [95.014603, 154.0], [96.017899, 53.0], [99.009598, 13.0], [101.0252, 22.0], [103.004501, 18.0], [113.0252, 999.0], [114.028603, 355.0], [115.004601, 62.0], [116.007698, 17.0], [129.020401, 11.0], [131.035995, 40.0], [132.039307, 13.0], [133.015305, 99.0], [134.0186, 25.0], [157.015594, 23.0], [158.019104, 11.0], [175.026306, 232.0], [176.029694, 102.0], [191.109406, 101.0], [192.112793, 163.0], [193.036896, 35.0], [194.040497, 17.0], [412.136902, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 461.3589 Da; putative annotation: N/A; putative formula: C23H43N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "640.415000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22PLUS_NEG:scan:5144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325439", "EXTRACTSCAN": "3900", "SCANS": "3900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114l-9620604000-29d8164e861b7a055352"}, "peaks": [[53.642799, 115.0], [59.013802, 584.0], [65.250702, 121.0], [71.014, 450.0], [78.959, 258.0], [89.0243, 491.0], [101.024597, 298.0], [106.982002, 103.0], [113.0243, 186.0], [119.034897, 208.0], [152.995895, 341.0], [163.212097, 108.0], [172.248505, 112.0], [179.057007, 127.0], [253.217194, 368.0], [269.213013, 247.0], [346.066711, 105.0], [361.720398, 116.0], [416.322693, 196.0], [459.3479, 179.0], [460.356995, 999.0], [640.383423, 916.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tyrosine; LC-tDDA; CE10 (delta mass: 43.0083 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C4_Hilic_neg:scan:1592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325440", "EXTRACTSCAN": "3901", "SCANS": "3901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1900000000-8eb3954e540b5f847fb5"}, "peaks": [[61.987999, 120.0], [72.009003, 95.0], [74.023598, 14.0], [80.966599, 26.0], [82.0382, 40.0], [86.023201, 23.0], [93.033897, 125.0], [101.073402, 21.0], [105.0383, 16.0], [106.039597, 15.0], [107.049202, 23.0], [110.025398, 20.0], [119.049797, 390.0], [131.067795, 11.0], [132.048599, 11.0], [133.053299, 15.0], [134.057999, 11.0], [135.047897, 15.0], [138.952194, 11.0], [145.032196, 19.0], [150.963303, 19.0], [151.0401, 19.0], [154.039703, 27.0], [162.063004, 40.0], [163.040298, 999.0], [167.967804, 20.0], [169.057297, 12.0], [180.069, 802.0], [196.064407, 22.0], [205.0625, 14.0], [223.030701, 31.0], [223.078903, 14.0], [223.127701, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyldihydrosphingosine (delta mass: 258.2198 Da; putative annotation: N/A; putative formula: C15H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "600.521000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:3210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325441", "EXTRACTSCAN": "3902", "SCANS": "3902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3029000000-d4022e2ae6ebc3f4a171"}, "peaks": [[57.032902, 18.0], [58.028301, 17.0], [59.012402, 43.0], [84.0439, 407.0], [100.038803, 85.0], [225.222305, 13.0], [239.237701, 97.0], [254.247803, 14.0], [255.232407, 16.0], [266.248993, 11.0], [267.232788, 11.0], [268.264191, 12.0], [280.265686, 19.0], [294.280212, 132.0], [296.258698, 23.0], [298.274506, 22.0], [300.290009, 33.0], [310.274994, 165.0], [328.285706, 119.0], [342.301086, 999.0], [554.515686, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pentyl .beta.-D-glucopyranoside (delta mass: 162.0523 Da; putative annotation: Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325442", "EXTRACTSCAN": "3903", "SCANS": "3903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-9420200000-a906fe59252518e3063f"}, "peaks": [[55.017502, 78.0], [57.033199, 70.0], [58.004601, 26.0], [59.012501, 727.0], [59.458801, 28.0], [64.423401, 22.0], [69.032997, 24.0], [71.008499, 42.0], [71.012497, 999.0], [72.991699, 48.0], [73.028099, 338.0], [83.012497, 209.0], [85.028099, 455.0], [87.007301, 47.0], [89.023201, 144.0], [95.012497, 89.0], [99.007401, 129.0], [100.4935, 24.0], [101.023102, 814.0], [111.007698, 25.0], [113.023003, 371.0], [119.033501, 61.0], [125.023201, 51.0], [143.033005, 43.0], [159.028595, 97.0], [161.044098, 419.0], [168.813904, 25.0], [245.064804, 27.0], [249.134003, 876.0], [301.350311, 24.0], [365.181091, 58.0], [409.589386, 25.0], [411.18689, 857.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 268.0969 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325443", "EXTRACTSCAN": "3904", "SCANS": "3904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5920300000-d4792710274741902946"}, "peaks": [[59.014099, 336.0], [62.3451, 116.0], [71.014503, 311.0], [82.489502, 108.0], [89.025002, 504.0], [101.025398, 237.0], [113.024803, 189.0], [123.045403, 999.0], [152.011795, 137.0], [155.724396, 116.0], [161.046005, 249.0], [172.957703, 252.0], [221.118805, 197.0], [272.859009, 117.0], [281.048798, 184.0], [401.086304, 217.0], [403.114105, 197.0], [447.123596, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 158.0222 Da; putative annotation: Vitamin C; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325444", "EXTRACTSCAN": "3905", "SCANS": "3905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8914000000-cac77a1ba2ec62a74466"}, "peaks": [[54.903999, 82.0], [59.012798, 395.0], [71.012901, 339.0], [85.028603, 97.0], [87.007797, 232.0], [89.023499, 999.0], [90.287697, 69.0], [101.023201, 341.0], [111.044296, 102.0], [113.023399, 166.0], [115.0028, 721.0], [119.033997, 93.0], [128.034698, 396.0], [157.013397, 443.0], [221.901505, 136.0], [247.081604, 107.0], [253.276505, 69.0], [293.118286, 117.0], [305.0867, 103.0], [337.075287, 178.0], [337.11499, 914.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 625.4882 Da; putative annotation: N-(Dodecanoyl)-1-.beta.-glucosyl-sphing-4-enine; putative formula: C36H67NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "804.544000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:LIpid_std_195_206_mix1_CE20_Neg:scan:5428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325445", "EXTRACTSCAN": "3906", "SCANS": "3906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9600001060-120f53b85a4e9db141a6"}, "peaks": [[58.061699, 30.0], [59.012501, 276.0], [71.002197, 89.0], [71.006104, 463.0], [71.012497, 121.0], [72.052101, 32.0], [74.8022, 32.0], [80.800102, 36.0], [89.023102, 264.0], [92.562897, 36.0], [101.023003, 129.0], [113.023399, 90.0], [119.033798, 88.0], [143.0345, 144.0], [161.044907, 186.0], [179.055695, 291.0], [193.728302, 46.0], [259.059906, 41.0], [264.384094, 35.0], [406.270111, 43.0], [480.442413, 55.0], [624.482788, 67.0], [642.490417, 200.0], [723.941101, 65.0], [782.086914, 40.0], [804.549622, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 310.1416 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325446", "EXTRACTSCAN": "3907", "SCANS": "3907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9810000000-e090214e89634b60bba3"}, "peaks": [[53.500702, 19.0], [57.008701, 18.0], [59.013901, 999.0], [59.016899, 37.0], [61.120201, 21.0], [61.750198, 19.0], [68.995697, 32.0], [70.291702, 18.0], [70.732399, 20.0], [71.013901, 576.0], [72.795898, 19.0], [73.029602, 124.0], [83.014099, 45.0], [83.050301, 91.0], [85.029602, 130.0], [87.0084, 25.0], [89.024498, 344.0], [95.014099, 32.0], [97.029404, 43.0], [101.024498, 285.0], [111.045403, 37.0], [113.024597, 138.0], [119.034599, 113.0], [121.101997, 23.0], [131.5177, 23.0], [133.051102, 28.0], [143.035202, 37.0], [151.061096, 267.0], [151.112793, 33.0], [161.0466, 35.0], [165.092194, 838.0], [175.0616, 39.0], [179.056595, 84.0], [179.108002, 387.0], [207.103104, 235.0], [220.030807, 24.0], [253.0513, 74.0], [313.114105, 170.0], [382.381805, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 178.0476 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:5022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325447", "EXTRACTSCAN": "3908", "SCANS": "3908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-a8882c8f10ec1cf9c786"}, "peaks": [[50.6716, 24.0], [58.005299, 46.0], [59.013199, 324.0], [59.9711, 24.0], [71.013397, 463.0], [72.992699, 115.0], [83.013298, 39.0], [85.028999, 68.0], [87.008499, 999.0], [89.024101, 527.0], [99.939796, 29.0], [101.024498, 373.0], [104.7146, 26.0], [113.024399, 90.0], [119.034897, 279.0], [119.4916, 28.0], [131.035004, 130.0], [143.035095, 40.0], [149.034607, 46.0], [149.045395, 388.0], [179.056305, 298.0], [209.066498, 94.0], [269.087585, 74.0], [355.2229, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 614.386 Da; putative annotation: (3.beta.,5.Xi.,9.Xi.,18.Xi.)-28-Hydroxy-28-oxoolean-12-en-3-yl .beta.-D-glucopyranosiduronic acid; putative formula: C36H54O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325448", "EXTRACTSCAN": "3909", "SCANS": "3909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9600000000-71b40483df37d93503bd"}, "peaks": [[57.0345, 66.0], [57.0583, 27.0], [59.013802, 289.0], [60.803101, 30.0], [61.449402, 29.0], [65.241699, 28.0], [68.8088, 26.0], [71.014, 537.0], [71.891296, 30.0], [72.993202, 428.0], [73.029701, 69.0], [75.008904, 377.0], [83.014, 46.0], [84.244797, 26.0], [85.029602, 514.0], [86.186897, 25.0], [87.008904, 131.0], [89.024597, 114.0], [89.058403, 28.0], [95.014099, 92.0], [99.008904, 224.0], [101.024597, 110.0], [103.003799, 156.0], [113.024597, 999.0], [115.003799, 91.0], [117.019501, 65.0], [129.019699, 51.0], [131.035294, 63.0], [133.014404, 30.0], [144.274506, 30.0], [146.833099, 25.0], [147.547699, 43.0], [157.014801, 55.0], [166.349701, 29.0], [171.459198, 30.0], [175.024994, 143.0], [193.035599, 243.0], [193.636795, 31.0], [195.679199, 30.0], [218.210907, 91.0], [226.774994, 30.0], [235.669998, 27.0], [240.248505, 35.0], [342.408905, 28.0], [351.056885, 222.0], [529.910217, 28.0], [771.90033, 35.0], [807.421875, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 252.0634 Da; putative annotation: Spectral Match to Phenyl glucuronide from NIST14; putative formula: C12H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:1767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325449", "EXTRACTSCAN": "3910", "SCANS": "3910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9700000000-0473615f62ff03412cd3"}, "peaks": [[59.012501, 771.0], [71.012299, 460.0], [72.991699, 653.0], [73.028, 284.0], [85.028397, 587.0], [89.023102, 223.0], [89.962402, 118.0], [93.033096, 250.0], [95.012299, 154.0], [101.023102, 225.0], [103.002502, 270.0], [113.023003, 999.0], [115.941101, 113.0], [125.022598, 145.0], [131.033401, 232.0], [153.647705, 107.0], [160.486099, 121.0], [172.990005, 512.0], [193.034805, 264.0], [219.615005, 142.0], [359.109985, 137.0], [445.100189, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 318.22 Da; putative annotation: 17,18-Dihydroxy-5Z,8Z,11Z,14Z-eicosatetraenoic acid; putative formula: C20H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325450", "EXTRACTSCAN": "3911", "SCANS": "3911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rf-9311300000-fbd887cdc224538ee909"}, "peaks": [[55.602901, 64.0], [55.973598, 62.0], [57.0331, 172.0], [59.012299, 228.0], [71.012299, 328.0], [72.991501, 170.0], [75.007202, 858.0], [85.027901, 999.0], [86.031303, 119.0], [87.007401, 87.0], [87.032097, 92.0], [89.022903, 100.0], [95.012001, 171.0], [99.0075, 92.0], [106.076698, 70.0], [113.022697, 619.0], [117.017303, 75.0], [117.844299, 72.0], [120.320396, 72.0], [125.2687, 71.0], [129.017899, 108.0], [143.468903, 84.0], [166.390594, 92.0], [173.000793, 84.0], [213.983994, 76.0], [215.525604, 86.0], [227.043396, 80.0], [227.272995, 74.0], [227.395004, 72.0], [262.586487, 82.0], [317.176086, 149.0], [317.211792, 444.0], [493.245605, 312.0], [493.268707, 281.0], [493.339294, 609.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 161.816 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.872000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_36_Col_Amb_3h_5ul_ddms2:scan:1312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325451", "EXTRACTSCAN": "3912", "SCANS": "3912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9600000000-21427574e1858b6c3204"}, "peaks": [[50.354, 56.0], [52.601799, 63.0], [53.747101, 63.0], [55.790199, 56.0], [58.0751, 58.0], [59.012699, 999.0], [71.012802, 456.0], [71.9617, 59.0], [85.028297, 147.0], [87.007599, 232.0], [88.0392, 277.0], [88.986801, 358.0], [89.023201, 537.0], [90.530403, 56.0], [96.9589, 63.0], [99.0075, 73.0], [100.232697, 59.0], [100.818199, 54.0], [101.0233, 333.0], [104.2453, 63.0], [113.023201, 248.0], [113.484497, 62.0], [115.002403, 94.0], [115.499802, 69.0], [119.033897, 115.0], [132.029099, 400.0], [132.427505, 71.0], [144.949493, 64.0], [145.060898, 73.0], [161.044601, 281.0], [167.042694, 135.0], [172.939499, 106.0], [179.055405, 303.0], [218.1577, 94.0], [218.169403, 72.0], [243.439896, 64.0], [277.020508, 60.0], [292.956299, 59.0], [312.620697, 63.0], [314.053894, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 206.1309 Da; putative annotation: N/A; putative formula: C13H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325452", "EXTRACTSCAN": "3913", "SCANS": "3913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-3913000000-b1a72be5ab6e6065ff32"}, "peaks": [[59.010799, 10.0], [59.013599, 109.0], [71.013702, 89.0], [72.992996, 200.0], [73.029404, 41.0], [75.008698, 61.0], [85.029404, 107.0], [87.008301, 20.0], [89.024399, 138.0], [95.013702, 22.0], [96.959702, 16.0], [99.008499, 30.0], [101.0243, 96.0], [103.003601, 198.0], [113.016197, 13.0], [113.024399, 492.0], [113.032501, 14.0], [117.019096, 17.0], [129.019608, 45.0], [131.034805, 100.0], [133.014008, 45.0], [143.016693, 13.0], [145.061798, 26.0], [157.014008, 39.0], [163.024994, 34.0], [175.024704, 93.0], [179.070908, 13.0], [193.035202, 999.0], [205.085098, 17.0], [222.973907, 112.0], [223.062195, 79.0], [223.0952, 60.0], [263.104614, 39.0], [303.071014, 13.0], [319.053406, 43.0], [319.078888, 46.0], [361.150787, 101.0], [369.137604, 33.0], [399.126404, 307.0], [399.166107, 405.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7'-Dihydroxy-2,2'-dioxo-2H,2'H-[8,8'-bichromen]-7-yl hexopyranoside (delta mass: 1000.1838 Da; putative annotation: N/A; putative formula: C30H56N2O25P4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1499.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3216:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325453", "EXTRACTSCAN": "3914", "SCANS": "3914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0013900000-0ef7ad9f3483fea2dd24"}, "peaks": [[169.746002, 14.0], [291.03009, 65.0], [292.039612, 61.0], [293.055389, 18.0], [296.029602, 22.0], [308.037292, 20.0], [319.026093, 109.0], [336.027405, 112.0], [337.033386, 119.0], [499.0914, 999.0], [500.087708, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 196.0136 Da; putative annotation: N/A; putative formula: C5H9O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:11567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325454", "EXTRACTSCAN": "3915", "SCANS": "3915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9800000000-b2288abfcb4a82c4580f"}, "peaks": [[59.013901, 616.0], [63.616199, 118.0], [71.014099, 289.0], [89.0242, 665.0], [97.897697, 128.0], [101.024803, 255.0], [106.445297, 169.0], [113.0242, 192.0], [117.092903, 143.0], [179.057205, 999.0], [202.882202, 130.0], [353.094208, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 315.1693 Da; putative annotation: N/A; putative formula: C16H21N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-SIR12a:scan:8174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325455", "EXTRACTSCAN": "3916", "SCANS": "3916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-9750000000-e086300c532e9e0ccf54"}, "peaks": [[59.012199, 477.0], [60.225601, 39.0], [71.012199, 298.0], [72.991501, 451.0], [73.027901, 145.0], [75.007004, 118.0], [78.957298, 76.0], [81.671204, 42.0], [85.027603, 267.0], [86.319, 44.0], [88.419197, 45.0], [89.022797, 85.0], [92.189301, 148.0], [95.012398, 79.0], [96.958702, 68.0], [101.022903, 254.0], [103.0019, 83.0], [113.022797, 591.0], [120.957199, 58.0], [130.997101, 63.0], [131.033798, 72.0], [149.006104, 47.0], [152.9944, 189.0], [157.011703, 58.0], [161.045197, 64.0], [174.864395, 53.0], [175.0242, 113.0], [193.034393, 389.0], [196.218201, 52.0], [223.768494, 51.0], [253.5159, 50.0], [262.075104, 53.0], [267.196289, 73.0], [279.231903, 353.0], [280.235687, 999.0], [311.182312, 71.0], [334.231415, 125.0], [377.056885, 54.0], [466.271698, 148.0], [478.690002, 59.0], [508.278198, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 821.2411 Da; putative annotation: N/A; putative formula: C55H35NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1162.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000797:scan:2686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325456", "EXTRACTSCAN": "3917", "SCANS": "3917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0239100400-9f9d09363989c5ccf3fb"}, "peaks": [[84.988998, 16.0], [89.022903, 47.0], [101.023003, 32.0], [113.0233, 29.0], [119.0336, 40.0], [143.033997, 15.0], [152.9953, 53.0], [161.044907, 32.0], [168.041901, 14.0], [179.055801, 172.0], [180.058304, 15.0], [253.217407, 13.0], [255.233994, 167.0], [256.236511, 48.0], [281.248108, 254.0], [282.252899, 77.0], [283.242401, 29.0], [283.265503, 65.0], [303.232086, 62.0], [304.236603, 16.0], [327.2323, 89.0], [328.236511, 18.0], [341.108398, 999.0], [342.111511, 292.0], [343.111786, 18.0], [391.224915, 11.0], [417.242004, 22.0], [419.256805, 85.0], [420.260101, 11.0], [437.264893, 29.0], [463.223907, 19.0], [480.311188, 17.0], [673.48053, 19.0], [674.486572, 26.0], [715.575378, 140.0], [716.583618, 35.0], [744.560791, 142.0], [745.563477, 330.0], [746.568726, 63.0], [747.498718, 65.0], [748.497681, 19.0], [766.541626, 10.0], [767.548584, 18.0], [770.573425, 13.0], [1082.827515, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 246.1104 Da; putative annotation: N/A; putative formula: C11H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:11157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325457", "EXTRACTSCAN": "3918", "SCANS": "3918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3639000000-390e96989fe7d74256f9"}, "peaks": [[50.181801, 16.0], [52.619301, 16.0], [59.0131, 20.0], [65.420799, 17.0], [67.1493, 18.0], [71.013199, 17.0], [79.524002, 16.0], [80.175301, 15.0], [81.7631, 17.0], [82.897903, 18.0], [83.049698, 295.0], [89.024002, 26.0], [91.912598, 60.0], [93.034203, 55.0], [109.029297, 42.0], [112.985497, 49.0], [113.0243, 26.0], [113.060799, 29.0], [117.656303, 19.0], [121.029297, 307.0], [125.0243, 38.0], [127.076401, 22.0], [130.842102, 17.0], [138.287704, 21.0], [152.995697, 22.0], [166.641907, 21.0], [169.014099, 72.0], [171.102707, 42.0], [178.729996, 18.0], [189.091904, 221.0], [190.095703, 30.0], [205.086899, 395.0], [206.090805, 52.0], [238.7155, 23.0], [251.7388, 19.0], [275.019409, 40.0], [300.998688, 92.0], [305.702606, 24.0], [311.128693, 999.0], [311.147095, 28.0], [312.132294, 199.0], [329.233398, 48.0], [391.031708, 94.0], [467.036194, 32.0], [499.483307, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 108.0221 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325458", "EXTRACTSCAN": "3919", "SCANS": "3919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-6951000000-fe65cdee7f48add0ad42"}, "peaks": [[57.636398, 122.0], [58.356499, 121.0], [59.012798, 780.0], [69.519699, 120.0], [71.013, 588.0], [87.0075, 133.0], [89.023399, 999.0], [101.023499, 504.0], [107.615501, 128.0], [107.658897, 123.0], [111.282501, 112.0], [113.023499, 266.0], [114.055099, 135.0], [119.034103, 410.0], [125.023399, 847.0], [127.050003, 351.0], [128.034302, 428.0], [140.783096, 127.0], [143.034607, 159.0], [146.045807, 145.0], [161.044098, 138.0], [179.056107, 168.0], [220.532898, 290.0], [221.066895, 463.0], [229.156693, 202.0], [236.858093, 121.0], [238.082703, 241.0], [245.112701, 391.0], [264.099396, 197.0], [286.187103, 391.0], [287.190613, 172.0], [299.510315, 126.0], [306.213196, 134.0], [358.210785, 408.0], [359.213593, 159.0], [363.694489, 134.0], [449.191711, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 351.0759 Da; putative annotation: N/A; putative formula: C20H9N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:1289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325459", "EXTRACTSCAN": "3920", "SCANS": "3920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-029bad9ab3f3ffdcbcac"}, "peaks": [[57.033798, 12.0], [59.013, 46.0], [63.9618, 17.0], [71.013199, 41.0], [72.992599, 24.0], [85.024399, 13.0], [85.029198, 260.0], [87.008301, 11.0], [95.013802, 91.0], [101.024399, 10.0], [103.003799, 10.0], [113.024597, 999.0], [115.003502, 42.0], [119.154701, 13.0], [129.019302, 17.0], [133.014297, 16.0], [139.9944, 21.0], [141.001801, 201.0], [157.014099, 12.0], [174.957108, 15.0], [175.025101, 380.0], [269.044495, 18.0], [270.050293, 11.0], [282.080597, 287.0], [282.108887, 17.0], [283.083588, 12.0], [362.997101, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Gly (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325460", "EXTRACTSCAN": "3921", "SCANS": "3921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1910000000-1c067eb61c5673da2dac"}, "peaks": [[54.154099, 12.0], [57.610298, 11.0], [60.2341, 13.0], [74.024696, 96.0], [76.441299, 12.0], [85.0298, 12.0], [87.056297, 39.0], [92.064301, 16.0], [104.035301, 50.0], [113.074097, 13.0], [115.020897, 27.0], [131.035995, 29.0], [131.046204, 999.0], [131.056396, 22.0], [131.082199, 13.0], [131.563599, 12.0], [143.046005, 65.0], [159.008499, 26.0], [161.056702, 547.0], [161.070297, 18.0], [175.072906, 21.0], [187.072998, 14.0], [204.979797, 20.0], [205.033798, 20.0], [205.053101, 31.0], [205.082794, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 352.1884 Da; putative annotation: N/A; putative formula: C19H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:11523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325461", "EXTRACTSCAN": "3922", "SCANS": "3922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gs-4900000000-68c0b3e322bdbc5f84e6"}, "peaks": [[55.302399, 159.0], [59.013, 855.0], [61.4832, 134.0], [71.0131, 740.0], [72.0411, 153.0], [73.9608, 156.0], [85.7034, 163.0], [86.192398, 172.0], [89.024002, 999.0], [101.024002, 601.0], [101.060501, 216.0], [112.985603, 299.0], [113.024498, 351.0], [116.757698, 194.0], [119.034698, 206.0], [119.589897, 190.0], [121.084602, 186.0], [123.098297, 184.0], [131.034607, 905.0], [136.338593, 205.0], [146.938599, 377.0], [149.045502, 577.0], [151.003906, 215.0], [161.045303, 220.0], [161.439301, 186.0], [166.669998, 168.0], [169.014099, 247.0], [174.956207, 532.0], [182.041107, 172.0], [184.950394, 184.0], [190.928207, 363.0], [191.056107, 271.0], [194.898499, 178.0], [213.063599, 175.0], [230.835205, 180.0], [279.313995, 199.0], [404.522308, 202.0], [455.122803, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084493:GNPS00004_G6_n:scan:20", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325462", "EXTRACTSCAN": "3923", "SCANS": "3923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-6040892feb4bcb8cb267"}, "peaks": [[59.012402, 29.0], [61.9869, 10.0], [70.028397, 77.0], [72.043999, 11.0], [74.0233, 244.0], [84.043999, 85.0], [98.023399, 40.0], [104.033997, 60.0], [116.033997, 343.0], [146.044693, 999.0], [147.048294, 27.0], [181.896698, 14.0], [213.055405, 16.0], [213.149307, 11.0], [214.058899, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 517.4855 Da; putative annotation: N/A; putative formula: C34H63NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "696.542000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325463", "EXTRACTSCAN": "3924", "SCANS": "3924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-9530040000-83f0da4e9e9bf38448cd"}, "peaks": [[51.538101, 29.0], [59.014, 999.0], [59.0158, 50.0], [60.911598, 30.0], [61.765301, 28.0], [68.733704, 28.0], [71.014, 386.0], [71.916603, 28.0], [76.845398, 31.0], [82.395103, 36.0], [85.0299, 48.0], [86.033401, 27.0], [89.024597, 534.0], [95.014198, 48.0], [95.6576, 27.0], [98.893402, 32.0], [98.939499, 105.0], [100.934097, 44.0], [101.024696, 295.0], [111.778297, 33.0], [113.024902, 126.0], [119.035301, 253.0], [126.860397, 30.0], [127.001801, 53.0], [128.950195, 71.0], [129.8405, 29.0], [130.944901, 42.0], [131.035507, 30.0], [137.315796, 32.0], [141.017593, 196.0], [143.035294, 52.0], [157.174698, 32.0], [161.046402, 46.0], [179.0569, 78.0], [185.926605, 37.0], [235.207901, 89.0], [237.223495, 120.0], [254.250198, 100.0], [255.233597, 66.0], [263.335907, 30.0], [280.265411, 467.0], [296.261414, 64.0], [336.617493, 30.0], [502.458496, 33.0], [534.491272, 671.0], [536.505981, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 294.867 Da; putative annotation: N/A; putative formula: CHN3O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.892000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_86NEG:scan:5254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325464", "EXTRACTSCAN": "3925", "SCANS": "3925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-7890000000-c5130b88886957e7908b"}, "peaks": [[52.621399, 12.0], [64.025902, 17.0], [71.013901, 57.0], [72.993103, 37.0], [78.919197, 221.0], [80.917099, 218.0], [85.0298, 374.0], [87.008904, 17.0], [89.024696, 25.0], [89.608902, 14.0], [92.662598, 14.0], [95.014198, 153.0], [99.400497, 13.0], [101.024696, 16.0], [103.003899, 16.0], [113.024902, 999.0], [113.451897, 14.0], [115.003899, 53.0], [131.035294, 21.0], [131.196198, 14.0], [133.014694, 36.0], [146.422501, 15.0], [159.794998, 13.0], [165.262695, 13.0], [175.025803, 206.0], [175.033493, 27.0], [205.125305, 15.0], [209.901001, 17.0], [221.564301, 15.0], [229.192795, 14.0], [249.856003, 16.0], [249.871094, 404.0], [293.861298, 992.0], [469.210388, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325465", "EXTRACTSCAN": "3926", "SCANS": "3926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0940000000-6a7ab2592b544b3269f8"}, "peaks": [[59.012501, 16.0], [91.799202, 13.0], [180.068298, 164.0], [193.076202, 277.0], [195.091904, 999.0], [212.058502, 68.0], [221.071396, 432.0], [239.054901, 12.0], [239.082108, 148.0], [283.072113, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 640.3072 Da; putative annotation: N/A; putative formula: C29H56N2O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.431000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:11525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325466", "EXTRACTSCAN": "3927", "SCANS": "3927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0095000000-d688ebdd26de60a5667e"}, "peaks": [[55.998199, 13.0], [57.060398, 12.0], [60.624599, 12.0], [71.303802, 14.0], [76.327301, 15.0], [81.604897, 15.0], [83.049797, 57.0], [91.9142, 49.0], [95.1493, 16.0], [121.029404, 50.0], [123.038498, 14.0], [124.754303, 17.0], [135.658493, 15.0], [179.071503, 18.0], [183.139008, 21.0], [197.0616, 15.0], [200.030396, 15.0], [205.086807, 232.0], [223.1315, 45.0], [227.068893, 140.0], [227.128601, 25.0], [228.627701, 16.0], [231.100098, 35.0], [235.131805, 28.0], [240.665604, 16.0], [249.110397, 235.0], [249.591995, 17.0], [250.114105, 33.0], [255.874802, 15.0], [261.111115, 26.0], [263.126099, 999.0], [264.129913, 135.0], [283.035309, 17.0], [287.150696, 16.0], [291.121307, 368.0], [292.125214, 32.0], [300.999908, 19.0], [302.983093, 18.0], [327.123688, 916.0], [328.127289, 115.0], [349.105499, 251.0], [350.109314, 30.0], [379.286194, 17.0], [401.83429, 16.0], [514.258118, 17.0], [702.048889, 20.0], [704.292175, 18.0], [786.224487, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 246.1104 Da; putative annotation: N/A; putative formula: C11H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325467", "EXTRACTSCAN": "3928", "SCANS": "3928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-3900000000-837e51dc09a4ca73720a"}, "peaks": [[53.4147, 16.0], [53.954601, 18.0], [54.226898, 19.0], [59.0131, 92.0], [69.034203, 35.0], [71.013298, 97.0], [72.930496, 22.0], [72.992798, 37.0], [82.8666, 21.0], [85.028999, 22.0], [85.739403, 21.0], [87.008499, 224.0], [97.029198, 47.0], [99.008797, 58.0], [109.306999, 23.0], [111.008797, 52.0], [113.024597, 87.0], [115.003799, 749.0], [125.024498, 44.0], [146.171204, 23.0], [151.003403, 31.0], [161.024994, 44.0], [169.014297, 36.0], [175.024796, 999.0], [178.311203, 24.0], [179.036407, 27.0], [183.0298, 27.0], [205.328003, 22.0], [207.031403, 26.0], [310.576508, 24.0], [421.135193, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 260.1344 Da; putative annotation: N/A; putative formula: C7H16N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325468", "EXTRACTSCAN": "3929", "SCANS": "3929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-24b0b1548b065fee0d23"}, "peaks": [[79.955803, 99.0], [80.9636, 117.0], [128.033493, 12.0], [132.043793, 18.0], [212.000397, 999.0], [213.003998, 25.0], [226.010696, 103.0], [259.948212, 13.0], [308.013306, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 184.0746 Da; putative annotation: N/A; putative formula: C10H16O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_B4_523:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325469", "EXTRACTSCAN": "3930", "SCANS": "3930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-7283a70c628f4391f4c0"}, "peaks": [[52.151901, 11.0], [54.8186, 12.0], [55.0182, 24.0], [59.013, 59.0], [71.013199, 73.0], [73.028999, 18.0], [82.607201, 13.0], [85.028999, 36.0], [101.024002, 140.0], [113.024803, 24.0], [161.046005, 15.0], [163.061096, 999.0], [183.0672, 96.0], [221.817703, 15.0], [243.296204, 15.0], [255.231705, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 268.1316 Da; putative annotation: N/A; putative formula: C15H24S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:2835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325470", "EXTRACTSCAN": "3931", "SCANS": "3931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8940000000-37232823e9d96931288c"}, "peaks": [[57.0341, 67.0], [59.0131, 71.0], [59.0135, 78.0], [71.012398, 126.0], [71.013, 212.0], [71.013496, 258.0], [71.014099, 190.0], [71.014702, 106.0], [72.991501, 64.0], [72.992104, 116.0], [72.992699, 160.0], [72.993301, 131.0], [72.993896, 77.0], [75.008301, 83.0], [75.008904, 72.0], [85.0271, 69.0], [85.027802, 217.0], [85.028503, 389.0], [85.029297, 533.0], [85.029999, 442.0], [85.0308, 263.0], [85.031502, 98.0], [87.0084, 63.0], [95.013, 99.0], [95.013901, 122.0], [95.014801, 89.0], [113.020699, 111.0], [113.021797, 372.0], [113.023003, 696.0], [113.024101, 999.0], [113.025299, 880.0], [113.026398, 537.0], [113.027496, 222.0], [175.022095, 78.0], [175.024307, 112.0], [175.026505, 97.0], [179.143005, 80.0], [179.145203, 81.0], [223.126404, 93.0], [223.129501, 191.0], [223.132706, 292.0], [223.135803, 282.0], [223.139008, 179.0], [223.142197, 83.0], [267.113892, 76.0], [267.118011, 155.0], [267.122101, 235.0], [267.126312, 225.0], [267.130402, 142.0], [267.134613, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 200.1419 Da; putative annotation: N/A; putative formula: C11H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325471", "EXTRACTSCAN": "3932", "SCANS": "3932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7900000000-761cfd2aebf8758a7c4f"}, "peaks": [[57.033798, 160.0], [57.034302, 152.0], [59.013302, 160.0], [59.013699, 135.0], [71.012199, 198.0], [71.012802, 380.0], [71.013397, 554.0], [71.013901, 501.0], [71.014503, 309.0], [72.991898, 207.0], [72.9925, 327.0], [72.993103, 337.0], [72.993698, 221.0], [85.027496, 187.0], [85.028297, 398.0], [85.028999, 624.0], [85.0298, 629.0], [85.030502, 408.0], [85.031197, 199.0], [95.013702, 191.0], [95.014503, 165.0], [99.007004, 141.0], [99.007896, 243.0], [99.008904, 306.0], [99.009804, 232.0], [99.010696, 133.0], [107.0485, 212.0], [107.0495, 345.0], [107.050598, 381.0], [107.051598, 260.0], [107.052696, 135.0], [113.0215, 271.0], [113.022598, 599.0], [113.023804, 952.0], [113.024902, 999.0], [113.026001, 663.0], [113.027199, 336.0], [187.004898, 204.0], [187.007401, 239.0], [187.009796, 170.0], [193.030701, 233.0], [193.033203, 392.0], [193.035797, 470.0], [193.0383, 339.0], [193.040802, 188.0], [199.128204, 147.0], [199.130905, 271.0], [199.133499, 385.0], [199.1362, 338.0], [199.138901, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate (delta mass: 60.0541 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_RG6_01_3188:scan:156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325472", "EXTRACTSCAN": "3933", "SCANS": "3933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014u-0552958000-c2446803ce16235ed7bf"}, "peaks": [[95.017303, 60.0], [125.024498, 185.0], [141.665604, 37.0], [145.486298, 46.0], [169.014694, 485.0], [179.002808, 73.0], [206.406799, 16.0], [221.039703, 27.0], [237.033096, 29.0], [253.352097, 49.0], [282.786896, 27.0], [283.019012, 224.0], [283.940613, 17.0], [284.031311, 122.0], [285.032806, 126.0], [285.068695, 57.0], [287.822205, 23.0], [295.052094, 55.0], [297.054596, 30.0], [308.459595, 32.0], [313.030487, 54.0], [313.062012, 210.0], [353.083191, 16.0], [421.083099, 183.0], [429.088806, 41.0], [446.08429, 317.0], [465.069611, 677.0], [483.078888, 117.0], [591.871582, 21.0], [593.14502, 703.0], [594.144104, 63.0], [596.810486, 23.0], [599.210022, 12.0], [631.992126, 14.0], [633.256714, 14.0], [635.087585, 999.0], [635.168884, 34.0], [635.59021, 27.0], [636.096802, 125.0], [649.215271, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 72.0219 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:52_b1t4_double_KO:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325473", "EXTRACTSCAN": "3934", "SCANS": "3934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1960000000-e63ab80771e9a4a3d444"}, "peaks": [[70.028702, 54.0], [71.012703, 28.0], [71.049301, 31.0], [87.055298, 33.0], [99.044197, 17.0], [115.050797, 12.0], [116.070999, 36.0], [129.055298, 14.0], [130.032303, 159.0], [130.042404, 13.0], [146.081497, 999.0], [147.058899, 79.0], [155.081604, 14.0], [169.096893, 10.0], [185.093094, 15.0], [217.119293, 340.0], [234.185196, 12.0], [258.074493, 12.0], [277.122894, 663.0], [349.143494, 58.0], [349.189301, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 306.1057 Da; putative annotation: N/A; putative formula: C13H23O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:7120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325474", "EXTRACTSCAN": "3935", "SCANS": "3935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2912200000-cf50ac54738d246d8b19"}, "peaks": [[59.013401, 38.0], [71.013603, 55.0], [75.008499, 88.0], [79.426498, 19.0], [83.443802, 24.0], [85.029404, 157.0], [89.0243, 29.0], [95.013802, 55.0], [99.008598, 59.0], [103.003403, 67.0], [109.815498, 27.0], [112.985397, 74.0], [113.0243, 999.0], [157.014496, 37.0], [159.815308, 30.0], [160.069702, 26.0], [169.123199, 466.0], [175.024704, 500.0], [193.035706, 59.0], [201.625702, 29.0], [207.953995, 27.0], [229.634201, 30.0], [237.110504, 238.0], [237.148804, 27.0], [240.798996, 26.0], [273.44931, 27.0], [305.174194, 85.0], [305.21109, 50.0], [306.800812, 30.0], [345.155701, 377.0], [413.143585, 208.0], [413.220093, 337.0], [479.600403, 30.0], [481.237488, 52.0], [481.295288, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 346.2153 Da; putative annotation: N/A; putative formula: C22H34O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:6715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325475", "EXTRACTSCAN": "3936", "SCANS": "3936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-4900020000-2fdf1baf7af1d1bd726a"}, "peaks": [[59.013599, 124.0], [59.016102, 23.0], [59.919201, 20.0], [68.738098, 20.0], [69.3349, 22.0], [71.013702, 102.0], [72.992996, 225.0], [73.029198, 39.0], [75.008301, 37.0], [85.029297, 98.0], [87.008499, 51.0], [89.0243, 155.0], [95.013901, 24.0], [97.011902, 23.0], [99.008797, 35.0], [101.024399, 82.0], [103.003502, 196.0], [113.0243, 432.0], [129.018799, 35.0], [131.035004, 101.0], [133.014496, 54.0], [157.014297, 46.0], [175.024704, 102.0], [177.091507, 37.0], [193.017303, 44.0], [193.035202, 999.0], [227.623901, 29.0], [343.789215, 25.0], [345.207397, 42.0], [363.21521, 33.0], [471.238708, 42.0], [539.246277, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 403.1626 Da; putative annotation: N/A; putative formula: C25H22FNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_E12:scan:864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325476", "EXTRACTSCAN": "3937", "SCANS": "3937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9700000000-129809b9da1ae665bb91"}, "peaks": [[59.013199, 500.0], [71.013298, 405.0], [85.029099, 38.0], [87.0084, 26.0], [89.024101, 999.0], [95.013496, 29.0], [101.0243, 336.0], [113.024498, 285.0], [119.034897, 369.0], [131.035095, 44.0], [143.035095, 74.0], [149.045502, 37.0], [161.0242, 11.0], [161.045395, 73.0], [177.056107, 13.0], [179.056198, 289.0], [179.071793, 15.0], [181.086304, 15.0], [329.140686, 22.0], [359.15329, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 98.0728 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325477", "EXTRACTSCAN": "3938", "SCANS": "3938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002p-7932100000-56b7961c46e555bb1c43"}, "peaks": [[51.4221, 57.0], [52.130901, 58.0], [57.992199, 55.0], [58.7351, 59.0], [58.868801, 53.0], [59.012798, 344.0], [71.012802, 344.0], [81.495102, 60.0], [82.334702, 55.0], [83.012703, 93.0], [85.028297, 136.0], [87.007599, 91.0], [89.0233, 999.0], [96.261101, 54.0], [96.959, 389.0], [101.023399, 350.0], [109.483398, 54.0], [113.0233, 188.0], [115.075401, 242.0], [119.033897, 261.0], [125.023003, 86.0], [129.091202, 175.0], [131.034103, 170.0], [138.969498, 67.0], [141.015701, 69.0], [143.034103, 135.0], [149.044601, 367.0], [151.002502, 125.0], [152.0103, 68.0], [161.044998, 123.0], [177.018097, 70.0], [178.997696, 477.0], [179.055099, 288.0], [186.315704, 60.0], [191.055496, 77.0], [231.0112, 108.0], [233.045197, 128.0], [241.001907, 950.0], [261.133789, 99.0], [277.033997, 62.0], [285.040009, 64.0], [294.786102, 53.0], [303.05069, 57.0], [306.812805, 61.0], [341.109894, 119.0], [360.874207, 55.0], [393.176514, 552.0], [406.912811, 60.0], [407.354401, 82.0], [439.055115, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 505.2015 Da; putative annotation: N/A; putative formula: C32H23N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "846.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325478", "EXTRACTSCAN": "3939", "SCANS": "3939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2209000000-bc652fc5febcc021600b"}, "peaks": [[59.012798, 65.0], [59.5009, 19.0], [71.012802, 51.0], [77.370796, 18.0], [89.023399, 159.0], [101.0233, 33.0], [109.076202, 17.0], [113.0233, 38.0], [119.033897, 81.0], [121.698601, 21.0], [143.033997, 24.0], [161.044601, 28.0], [179.055405, 136.0], [212.437607, 21.0], [215.505798, 22.0], [226.051193, 20.0], [279.647003, 21.0], [303.495789, 58.0], [303.519714, 34.0], [341.108398, 999.0], [387.114502, 92.0], [390.098206, 22.0], [390.127197, 19.0], [423.083893, 19.0], [442.809387, 19.0], [557.077515, 21.0], [603.347229, 20.0], [699.160217, 23.0], [716.502014, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 228.0268 Da; putative annotation: N/A; putative formula: C4H13N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325479", "EXTRACTSCAN": "3940", "SCANS": "3940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9870000000-4a1e17f9c730b94f1ee1"}, "peaks": [[57.0336, 63.0], [59.012699, 80.0], [60.864101, 49.0], [66.6698, 56.0], [71.0131, 63.0], [72.992203, 123.0], [76.089302, 65.0], [79.074799, 48.0], [85.028503, 989.0], [95.302299, 54.0], [116.062897, 50.0], [129.018295, 97.0], [137.023407, 147.0], [147.029007, 164.0], [149.049606, 52.0], [153.017899, 72.0], [155.4216, 56.0], [165.018402, 123.0], [191.018906, 762.0], [197.902603, 53.0], [209.009506, 72.0], [209.029602, 999.0], [216.763306, 70.0], [216.775299, 101.0], [236.898193, 52.0], [254.037506, 50.0], [256.741699, 56.0], [303.502808, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sildenafil (delta mass: 558.1572 Da; putative annotation: N/A; putative formula: C39H27PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDB_n_4_6_2:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325480", "EXTRACTSCAN": "3941", "SCANS": "3941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-3230900000-1943426b3d73b26402b5"}, "peaks": [[53.2743, 67.0], [54.186901, 62.0], [57.553001, 66.0], [63.885399, 62.0], [67.5354, 64.0], [70.844597, 60.0], [74.565903, 69.0], [79.441704, 72.0], [90.155998, 63.0], [91.8414, 72.0], [96.947601, 74.0], [116.538498, 80.0], [146.323898, 67.0], [157.132507, 70.0], [168.591797, 73.0], [180.190903, 73.0], [199.063202, 83.0], [225.174606, 91.0], [249.736893, 73.0], [282.112305, 137.0], [285.100189, 309.0], [331.775604, 72.0], [445.167694, 999.0], [473.199585, 675.0], [977.646729, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 90.0099 Da; putative annotation: N/A; putative formula: H3N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060139:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325481", "EXTRACTSCAN": "3942", "SCANS": "3942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0950000000-cfd0ba51582efcd35559"}, "peaks": [[167.053299, 999.0], [168.122101, 99.0], [170.918396, 12.0], [184.158096, 40.0], [185.056595, 32.0], [202.875504, 11.0], [211.026001, 235.0], [212.129593, 68.0], [213.061707, 26.0], [214.029205, 13.0], [230.398697, 26.0], [231.019501, 191.0], [232.172607, 28.0], [248.318497, 12.0], [257.046387, 41.0], [258.045593, 11.0], [260.044891, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxybenzoic acid sulfate (delta mass: 7.5188 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:4185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325482", "EXTRACTSCAN": "3943", "SCANS": "3943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-1960000000-23128f1ca3710d3c66d9"}, "peaks": [[59.014099, 28.0], [79.956802, 27.0], [87.046303, 16.0], [93.034798, 281.0], [94.038597, 20.0], [96.960403, 71.0], [113.025497, 20.0], [116.071098, 22.0], [123.044701, 16.0], [128.0354, 61.0], [135.046402, 16.0], [136.587799, 18.0], [137.024399, 999.0], [138.028198, 148.0], [139.030304, 32.0], [141.017899, 17.0], [143.035599, 96.0], [147.066406, 25.0], [151.039597, 69.0], [152.041504, 16.0], [153.030899, 147.0], [154.035507, 18.0], [161.046494, 20.0], [167.021606, 131.0], [169.052994, 20.0], [172.991501, 125.0], [173.996399, 14.0], [174.0746, 17.0], [174.990204, 17.0], [183.037094, 15.0], [183.115601, 18.0], [188.990601, 14.0], [192.9814, 109.0], [194.991394, 18.0], [202.073395, 36.0], [204.983597, 17.0], [207.034302, 13.0], [209.095398, 21.0], [210.044098, 33.0], [212.0746, 89.0], [213.078201, 21.0], [215.001602, 35.0], [216.027206, 13.0], [216.981598, 650.0], [217.985794, 140.0], [218.979202, 120.0], [220.975693, 14.0], [222.992798, 400.0], [223.996506, 46.0], [224.987106, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 228.0791 Da; putative annotation: N/A; putative formula: C7H12N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:6575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325483", "EXTRACTSCAN": "3944", "SCANS": "3944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4190000000-5b0489211dca30ec2eb3"}, "peaks": [[58.006001, 20.0], [59.011002, 18.0], [59.013901, 289.0], [70.860603, 33.0], [70.864098, 11.0], [71.0103, 19.0], [71.013901, 164.0], [72.992996, 13.0], [85.029602, 23.0], [89.024399, 138.0], [90.968102, 12.0], [95.013802, 16.0], [99.926003, 18.0], [101.0243, 59.0], [103.920197, 12.0], [113.024399, 47.0], [119.035004, 66.0], [132.616501, 14.0], [137.675507, 11.0], [149.276199, 13.0], [174.878601, 17.0], [193.121307, 11.0], [196.811707, 14.0], [201.019699, 19.0], [211.039902, 281.0], [212.044998, 31.0], [227.051605, 15.0], [227.071396, 999.0], [228.074707, 136.0], [320.753387, 14.0], [370.810913, 16.0], [407.134796, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 276.0997 Da; putative annotation: N/A; putative formula: C15H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:3064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325484", "EXTRACTSCAN": "3945", "SCANS": "3945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-1a5b77862bdc593134d3"}, "peaks": [[95.048698, 16.0], [103.053802, 63.0], [119.048798, 168.0], [147.0439, 509.0], [163.039001, 94.0], [176.010803, 12.0], [191.034103, 999.0], [467.133789, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of jaceidin (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325485", "EXTRACTSCAN": "3946", "SCANS": "3946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0009000000-4ac37662755e3c832ed2"}, "peaks": [[112.9842, 34.0], [154.972595, 11.0], [178.997498, 23.0], [222.961197, 12.0], [258.016388, 11.0], [286.011292, 53.0], [301.035187, 194.0], [314.007202, 31.0], [329.030396, 465.0], [344.053711, 857.0], [359.077301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 25.9786 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325486", "EXTRACTSCAN": "3947", "SCANS": "3947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-4af5a95124aca459d7ee"}, "peaks": [[82.028297, 24.0], [94.028397, 30.0], [95.012398, 60.0], [95.048897, 46.0], [106.064796, 11.0], [107.036697, 24.0], [107.049004, 32.0], [108.044197, 60.0], [110.023399, 54.0], [122.059799, 168.0], [123.0438, 17.0], [135.031296, 35.0], [149.046906, 22.0], [150.054993, 999.0], [152.034302, 21.0], [194.044998, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 580.1798 Da; putative annotation: N/A; putative formula: C41H20N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN24b:scan:5749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325487", "EXTRACTSCAN": "3948", "SCANS": "3948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-8749003000-c980f0bffa438db5ca61"}, "peaks": [[55.0172, 11.0], [57.033001, 63.0], [59.012199, 21.0], [67.685204, 18.0], [71.012299, 24.0], [72.991501, 12.0], [83.0121, 16.0], [84.020103, 32.0], [85.027802, 999.0], [87.007103, 14.0], [103.002197, 24.0], [111.007202, 12.0], [129.017899, 139.0], [133.012405, 14.0], [134.035904, 17.0], [147.028503, 145.0], [151.002304, 71.0], [165.039001, 17.0], [173.007797, 26.0], [178.997604, 54.0], [191.000397, 12.0], [191.0186, 544.0], [193.049606, 28.0], [209.029404, 530.0], [223.044403, 17.0], [255.029007, 17.0], [271.024292, 38.0], [272.033112, 10.0], [299.018585, 16.0], [300.027313, 627.0], [301.035187, 573.0], [385.077911, 42.0], [463.087799, 21.0], [609.146179, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 566.1276 Da; putative annotation: N/A; putative formula: C39H22N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl2:scan:5328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325488", "EXTRACTSCAN": "3949", "SCANS": "3949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9780000000-d021d03e57a643014038"}, "peaks": [[57.033001, 59.0], [59.012199, 18.0], [71.012001, 29.0], [75.007202, 10.0], [83.012199, 10.0], [84.020103, 34.0], [85.027901, 999.0], [87.006897, 14.0], [101.022903, 11.0], [103.001801, 22.0], [111.007401, 13.0], [129.017899, 149.0], [133.012405, 12.0], [147.028397, 142.0], [173.008102, 25.0], [191.0186, 600.0], [193.049194, 21.0], [205.0345, 19.0], [209.029404, 923.0], [223.044998, 103.0], [385.077911, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 302.0023 Da; putative annotation: N/A; putative formula: C12H15OPS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325489", "EXTRACTSCAN": "3950", "SCANS": "3950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-4900300000-4d03e9a72e954a03b5be"}, "peaks": [[59.012402, 50.0], [61.9869, 22.0], [71.012398, 47.0], [72.991699, 13.0], [75.007301, 361.0], [85.028099, 20.0], [87.007301, 78.0], [89.023201, 17.0], [92.179901, 10.0], [99.007401, 63.0], [100.6577, 13.0], [107.698402, 10.0], [118.649101, 11.0], [129.018097, 216.0], [129.026993, 19.0], [130.021393, 14.0], [159.028793, 25.0], [161.129105, 13.0], [165.039505, 35.0], [177.0392, 32.0], [195.050201, 999.0], [196.052795, 58.0], [196.668594, 12.0], [207.971893, 12.0], [256.839386, 14.0], [263.037811, 27.0], [280.028412, 63.0], [315.799988, 12.0], [395.080597, 21.0], [413.09079, 406.0], [414.097107, 56.0], [451.036194, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 141.043 Da; putative annotation: N/A; putative formula: C6H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:1659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325490", "EXTRACTSCAN": "3951", "SCANS": "3951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9408000000-8ece96b27c6cb0c08eab"}, "peaks": [[50.137199, 17.0], [59.0126, 533.0], [70.280899, 32.0], [70.284203, 24.0], [71.012604, 206.0], [72.991898, 30.0], [78.235703, 15.0], [85.028297, 68.0], [87.7957, 17.0], [89.023201, 135.0], [89.216103, 15.0], [93.796303, 14.0], [96.044502, 31.0], [96.775803, 14.0], [96.781502, 20.0], [98.693901, 16.0], [101.023102, 83.0], [105.561302, 16.0], [106.448601, 16.0], [106.455902, 17.0], [113.0233, 50.0], [116.129898, 16.0], [119.033798, 48.0], [140.034103, 310.0], [150.439697, 15.0], [179.055496, 24.0], [180.578598, 16.0], [204.052994, 36.0], [320.100006, 999.0], [320.131989, 63.0], [320.167114, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 224.0897 Da; putative annotation: N/A; putative formula: C8H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:64", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325491", "EXTRACTSCAN": "3952", "SCANS": "3952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c01-9702000000-025ae48b7573650de9e7"}, "peaks": [[58.0047, 34.0], [59.0126, 999.0], [59.015598, 42.0], [63.131802, 17.0], [71.012604, 533.0], [71.325897, 20.0], [72.096603, 18.0], [72.991898, 47.0], [73.028397, 36.0], [74.023598, 29.0], [83.012604, 21.0], [84.044197, 20.0], [85.028297, 92.0], [87.007401, 20.0], [89.023201, 447.0], [95.012703, 25.0], [101.0177, 26.0], [101.0233, 242.0], [109.0392, 24.0], [113.023102, 200.0], [119.033501, 230.0], [127.050003, 114.0], [128.033905, 65.0], [129.018097, 37.0], [143.033798, 61.0], [145.060699, 590.0], [149.044205, 33.0], [151.059906, 48.0], [161.044601, 62.0], [179.055298, 188.0], [295.071014, 35.0], [296.085785, 19.0], [303.310089, 26.0], [313.079987, 73.0], [313.114014, 447.0], [313.240601, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 129.0162 Da; putative annotation: N/A; putative formula: C5H8NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325492", "EXTRACTSCAN": "3953", "SCANS": "3953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3910000000-9d766e7a83607bf83098"}, "peaks": [[51.707001, 17.0], [64.459099, 20.0], [66.766197, 24.0], [78.957603, 35.0], [94.028702, 578.0], [99.912903, 20.0], [120.043999, 93.0], [122.023003, 45.0], [124.038803, 29.0], [136.039307, 294.0], [138.054794, 999.0], [138.065399, 52.0], [166.0495, 63.0], [168.065598, 369.0], [198.183502, 20.0], [223.108002, 70.0], [223.764297, 23.0], [241.411102, 20.0], [253.118896, 36.0], [297.108307, 99.0], [297.245392, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 282.0944 Da; putative annotation: N/A; putative formula: C15H14N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:8218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325493", "EXTRACTSCAN": "3954", "SCANS": "3954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2429100000-9154e92be19dbb4801bd"}, "peaks": [[53.938801, 57.0], [54.225201, 50.0], [70.8946, 58.0], [73.1343, 54.0], [73.155098, 68.0], [81.743301, 59.0], [83.049599, 99.0], [98.417603, 56.0], [111.4412, 68.0], [117.330101, 61.0], [121.029297, 148.0], [123.9375, 71.0], [127.2379, 74.0], [167.285599, 62.0], [169.014297, 277.0], [184.670197, 66.0], [205.086899, 420.0], [300.999695, 155.0], [305.297211, 69.0], [327.123901, 999.0], [327.949493, 72.0], [328.126801, 218.0], [345.137909, 74.0], [361.763702, 70.0], [477.177002, 126.0], [495.275604, 77.0], [567.814575, 83.0], [571.058899, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 322.2137 Da; putative annotation: N/A; putative formula: C19H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:12093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325494", "EXTRACTSCAN": "3955", "SCANS": "3955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9651000000-4872f503f156d891dee9"}, "peaks": [[57.033901, 66.0], [59.013199, 437.0], [59.220699, 72.0], [61.259102, 76.0], [61.589001, 72.0], [64.224197, 81.0], [68.280197, 79.0], [71.013298, 375.0], [80.891899, 83.0], [81.090302, 74.0], [82.7024, 81.0], [87.008499, 235.0], [89.0242, 907.0], [91.9132, 241.0], [94.495399, 83.0], [101.0242, 275.0], [107.649498, 84.0], [112.985802, 138.0], [113.0242, 192.0], [113.416496, 84.0], [119.034897, 379.0], [121.066101, 98.0], [128.324997, 88.0], [129.086594, 89.0], [135.195999, 85.0], [140.291901, 99.0], [149.335098, 87.0], [161.045502, 104.0], [164.3685, 88.0], [173.222107, 96.0], [179.055801, 100.0], [183.138901, 205.0], [231.583405, 90.0], [234.202499, 91.0], [239.332504, 100.0], [243.623703, 94.0], [293.195587, 166.0], [293.211487, 999.0], [294.21521, 290.0], [323.128815, 147.0], [324.1008, 115.0], [341.108185, 252.0], [350.80899, 92.0], [620.327576, 115.0], [632.421021, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetoxy-6-p-hydroxybenzoyljaeschkeanadiol (delta mass: 416.2356 Da; putative annotation: N/A; putative formula: C21H32N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.448000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_RC8_01_8482:scan:507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325495", "EXTRACTSCAN": "3956", "SCANS": "3956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0300900000-cc1f74afc5860ede1ba3"}, "peaks": [[92.027802, 13.0], [93.035004, 65.0], [136.017197, 77.0], [137.024704, 354.0], [355.19339, 117.0], [415.213898, 999.0], [416.217712, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169028-02_C25H34O8_1H-Furo[3,4-b]xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo- (delta mass: 462.2288 Da; putative annotation: N/A; putative formula: C26H42O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.447000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_GE2_01_8225:scan:354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325496", "EXTRACTSCAN": "3957", "SCANS": "3957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0101900000-5ff6efa224bd1669020a"}, "peaks": [[191.034698, 183.0], [206.058594, 13.0], [238.048203, 35.0], [311.129211, 15.0], [315.126495, 13.0], [329.139893, 98.0], [331.155792, 21.0], [385.165985, 42.0], [389.196686, 39.0], [403.178009, 17.0], [417.230408, 17.0], [443.20871, 22.0], [461.219208, 999.0], [462.222595, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 276.1208 Da; putative annotation: N/A; putative formula: C12H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325497", "EXTRACTSCAN": "3958", "SCANS": "3958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9500000000-78859737ec03db2979c3"}, "peaks": [[50.942402, 60.0], [59.014, 999.0], [68.178596, 64.0], [71.013901, 415.0], [71.531403, 62.0], [83.014099, 117.0], [85.029297, 91.0], [89.024597, 479.0], [91.461098, 514.0], [93.034798, 71.0], [96.642601, 69.0], [101.024498, 161.0], [113.024597, 116.0], [119.034897, 165.0], [125.024498, 108.0], [131.035095, 302.0], [137.024902, 98.0], [149.045898, 133.0], [151.507004, 77.0], [164.314301, 75.0], [175.040405, 137.0], [178.406494, 87.0], [179.056702, 120.0], [191.056503, 142.0], [222.968002, 101.0], [385.179108, 92.0], [409.520691, 81.0], [419.609589, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 162.068 Da; putative annotation: N/A; putative formula: C10H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325498", "EXTRACTSCAN": "3959", "SCANS": "3959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-7900000000-dab7e1f6f97ce000f69b"}, "peaks": [[55.018799, 43.0], [57.034599, 41.0], [59.013901, 865.0], [68.995598, 41.0], [69.034698, 32.0], [71.013901, 521.0], [73.029503, 125.0], [78.9589, 30.0], [79.055099, 37.0], [83.014, 52.0], [83.158501, 32.0], [85.029503, 225.0], [87.009003, 38.0], [87.045097, 110.0], [89.019699, 31.0], [89.024399, 226.0], [91.460403, 71.0], [95.013901, 81.0], [96.969902, 50.0], [97.029503, 37.0], [98.037498, 38.0], [99.045799, 30.0], [101.024399, 207.0], [103.777603, 31.0], [108.2407, 27.0], [109.029404, 32.0], [109.065903, 43.0], [112.985703, 39.0], [113.0243, 166.0], [116.929001, 64.0], [119.035202, 108.0], [121.029701, 209.0], [123.008904, 57.0], [125.0242, 53.0], [135.081604, 84.0], [143.0354, 53.0], [145.051498, 42.0], [151.113007, 38.0], [153.092194, 999.0], [161.045395, 48.0], [163.061096, 290.0], [167.108002, 255.0], [179.056396, 121.0], [179.071304, 55.0], [195.102905, 392.0], [197.082397, 85.0], [250.123306, 31.0], [325.11441, 248.0], [385.114807, 36.0], [505.191895, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-Gibberellic acid - 40.0 eV (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_MixSA_ABA_JA_OHtirosol_TOP5_2_neg:scan:2430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325499", "EXTRACTSCAN": "3960", "SCANS": "3960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2952000000-3e351ef3ea159b7f37eb"}, "peaks": [[71.050301, 114.0], [73.029404, 19.0], [78.9589, 22.0], [83.0504, 94.0], [105.070801, 13.0], [128.063599, 14.0], [143.0867, 999.0], [161.097702, 16.0], [186.939194, 13.0], [193.102493, 20.0], [197.133698, 11.0], [201.128799, 10.0], [205.102402, 40.0], [209.097504, 19.0], [219.117996, 34.0], [221.133896, 216.0], [227.108002, 93.0], [237.129898, 11.0], [239.144501, 215.0], [253.123199, 15.0], [257.154907, 20.0], [271.098999, 14.0], [283.134308, 19.0], [301.144897, 24.0], [345.134613, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 180.0614 Da; putative annotation: N/A; putative formula: C10H12OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_SB300:scan:1418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325500", "EXTRACTSCAN": "3961", "SCANS": "3961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-8931000000-b86e5b4bd251941b1ce1"}, "peaks": [[55.02, 14.0], [59.0145, 999.0], [67.033302, 45.0], [71.014, 325.0], [85.032204, 17.0], [89.024002, 735.0], [93.046501, 89.0], [101.025101, 46.0], [111.022598, 77.0], [112.049896, 155.0], [113.025803, 78.0], [113.036301, 176.0], [116.0718, 59.0], [119.050903, 80.0], [125.034203, 154.0], [130.091797, 21.0], [146.066803, 67.0], [161.052307, 128.0], [179.056107, 307.0], [193.074097, 891.0], [201.023804, 130.0], [205.078598, 53.0], [216.999802, 108.0], [219.075897, 163.0], [279.116699, 31.0], [299.114105, 349.0], [323.115204, 132.0], [359.155487, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 117.0795 Da; putative annotation: N/A; putative formula: C5H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:1275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325501", "EXTRACTSCAN": "3962", "SCANS": "3962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0920000000-065400b3616676619643"}, "peaks": [[81.775002, 11.0], [82.031998, 196.0], [84.009598, 32.0], [84.047798, 29.0], [96.047203, 16.0], [100.077499, 44.0], [109.042603, 32.0], [110.027702, 38.0], [111.033798, 100.0], [112.042099, 292.0], [112.077103, 25.0], [114.056198, 12.0], [116.072601, 206.0], [125.0756, 12.0], [127.053703, 26.0], [127.089401, 447.0], [128.036301, 10.0], [128.109299, 14.0], [130.087906, 37.0], [135.043701, 11.0], [140.111404, 60.0], [153.104507, 56.0], [154.076996, 87.0], [155.083603, 103.0], [155.121201, 77.0], [165.106293, 20.0], [166.088593, 13.0], [167.080994, 12.0], [181.0634, 15.0], [181.098495, 50.0], [181.140305, 11.0], [182.537994, 16.0], [183.115997, 999.0], [209.100006, 14.0], [226.379501, 24.0], [227.106796, 558.0], [227.138, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 533.4803 Da; putative annotation: N/A; putative formula: C34H63NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "712.536000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E34_NEG:scan:8185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325502", "EXTRACTSCAN": "3963", "SCANS": "3963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300020100-fa1f81b56c4bf3eb86e2"}, "peaks": [[57.0331, 44.0], [59.012501, 999.0], [59.014999, 26.0], [64.009102, 28.0], [65.922997, 31.0], [65.926399, 25.0], [66.193604, 30.0], [70.7239, 55.0], [70.726997, 34.0], [71.012497, 495.0], [72.991699, 59.0], [78.957802, 48.0], [85.028297, 81.0], [89.023102, 360.0], [95.013, 37.0], [101.023201, 244.0], [113.022903, 142.0], [116.605904, 27.0], [119.033699, 191.0], [136.087204, 31.0], [143.033798, 53.0], [149.5634, 30.0], [152.799301, 31.0], [179.055099, 57.0], [207.259094, 32.0], [211.205902, 83.0], [245.695999, 39.0], [277.946991, 35.0], [282.24411, 38.0], [532.473389, 409.0], [550.485291, 158.0], [712.535889, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydroplumericinic acid (delta mass: 350.1603 Da; putative annotation: N/A; putative formula: C17H18N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8323:scan:336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325503", "EXTRACTSCAN": "3964", "SCANS": "3964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0790000000-ad10d9d86d896f743020"}, "peaks": [[143.086105, 50.0], [146.037399, 23.0], [159.079803, 19.0], [160.052902, 17.0], [161.096603, 94.0], [171.081299, 94.0], [187.076599, 73.0], [189.091995, 664.0], [205.087601, 10.0], [215.070801, 33.0], [233.082001, 205.0], [277.071808, 999.0], [278.075989, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 307.1783 Da; putative annotation: N/A; putative formula: C17H25NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325504", "EXTRACTSCAN": "3965", "SCANS": "3965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0809000000-c610819ae3f26477a13f"}, "peaks": [[126.091103, 20.0], [130.086105, 51.0], [147.080399, 18.0], [149.095993, 801.0], [163.111801, 24.0], [177.091202, 24.0], [262.181213, 85.0], [306.171112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 450.2829 Da; putative annotation: N/A; putative formula: C22H42O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325505", "EXTRACTSCAN": "3966", "SCANS": "3966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3469000000-b445c54bdb839cea08d7"}, "peaks": [[51.893101, 17.0], [53.874599, 20.0], [54.071499, 14.0], [57.315498, 19.0], [59.013199, 22.0], [64.930702, 17.0], [64.964897, 20.0], [68.883202, 18.0], [71.852097, 18.0], [75.780998, 21.0], [78.522102, 21.0], [79.610703, 19.0], [82.538002, 19.0], [83.049797, 172.0], [104.977097, 18.0], [109.029404, 37.0], [121.029404, 226.0], [122.0327, 30.0], [122.4067, 20.0], [124.622299, 19.0], [147.045395, 47.0], [158.679001, 22.0], [162.338699, 21.0], [165.724396, 20.0], [168.737198, 21.0], [169.013596, 22.0], [179.070999, 70.0], [205.086899, 707.0], [205.096298, 44.0], [206.090393, 57.0], [287.223297, 29.0], [327.123688, 999.0], [328.127106, 182.0], [622.302612, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 430.1828 Da; putative annotation: N/A; putative formula: C25H26N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:11155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325506", "EXTRACTSCAN": "3967", "SCANS": "3967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-7595010000-cf36315553749fd4d945"}, "peaks": [[51.4874, 58.0], [59.013199, 547.0], [63.789299, 62.0], [69.093697, 58.0], [71.013397, 70.0], [75.619102, 73.0], [80.826698, 61.0], [81.968803, 68.0], [83.049797, 146.0], [83.801697, 63.0], [87.0084, 142.0], [89.172997, 65.0], [89.426399, 66.0], [89.772202, 68.0], [91.9132, 143.0], [101.8293, 63.0], [112.985703, 174.0], [121.029602, 133.0], [131.7603, 81.0], [154.937103, 71.0], [165.621902, 64.0], [187.113007, 268.0], [189.091995, 216.0], [190.970001, 84.0], [197.3573, 73.0], [205.086899, 301.0], [205.123398, 100.0], [207.753998, 71.0], [213.166, 82.0], [223.133804, 999.0], [224.137695, 126.0], [249.113007, 79.0], [267.12381, 223.0], [289.591187, 75.0], [301.422089, 70.0], [301.879791, 73.0], [304.256287, 74.0], [311.12851, 568.0], [331.7742, 70.0], [350.304993, 82.0], [369.134399, 73.0], [369.155914, 254.0], [510.296295, 80.0], [530.552979, 84.0], [561.222717, 81.0], [564.700073, 80.0], [644.862, 74.0], [660.242371, 71.0], [662.581421, 77.0], [734.096375, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 355.127 Da; putative annotation: N/A; putative formula: C19H22N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325507", "EXTRACTSCAN": "3968", "SCANS": "3968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-c405c8e82b7a5514cb8f"}, "peaks": [[79.957703, 66.0], [80.965599, 79.0], [132.046204, 36.0], [212.003693, 999.0], [331.954987, 16.0], [446.997009, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 383.1739 Da; putative annotation: N/A; putative formula: C14H31N3O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_79NEG:scan:5415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325508", "EXTRACTSCAN": "3969", "SCANS": "3969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901000000-27727a0d36cd3820d5a0"}, "peaks": [[71.013901, 16.0], [72.993202, 14.0], [73.029701, 16.0], [85.0299, 316.0], [95.014297, 135.0], [98.0252, 147.0], [99.009102, 57.0], [101.024696, 19.0], [103.004204, 13.0], [113.024902, 999.0], [114.056503, 13.0], [115.003998, 10.0], [131.035599, 25.0], [133.014801, 18.0], [167.087494, 52.0], [175.025803, 418.0], [184.877396, 12.0], [193.036697, 47.0], [198.893402, 59.0], [216.904007, 13.0], [221.135193, 14.0], [265.125305, 72.0], [282.152008, 74.0], [364.158813, 25.0], [367.161499, 13.0], [377.96579, 53.0], [382.168488, 188.0], [557.465088, 10.0], [558.201111, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 71.9848 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run60:scan:2542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325509", "EXTRACTSCAN": "3970", "SCANS": "3970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019000000-e0d72094f713cd75f46b"}, "peaks": [[152.011505, 93.0], [165.019302, 12.0], [180.042892, 14.0], [202.078796, 24.0], [253.050797, 20.0], [268.074097, 34.0], [283.097595, 33.0], [286.084686, 23.0], [301.108002, 999.0], [301.124786, 13.0], [301.139191, 10.0], [355.118713, 27.0], [373.093201, 76.0], [373.129089, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dopamine - 40.0 eV (delta mass: 521.1821 Da; putative annotation: N/A; putative formula: C29H27N7O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D8_Tomato:scan:1866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325510", "EXTRACTSCAN": "3971", "SCANS": "3971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-2900111000-91d1540c723fe8e15e1c"}, "peaks": [[50.624001, 16.0], [59.0131, 118.0], [61.818802, 16.0], [61.987499, 127.0], [63.4459, 14.0], [68.994904, 73.0], [71.013, 25.0], [73.029099, 25.0], [84.862503, 17.0], [85.028801, 23.0], [87.019096, 19.0], [94.065697, 24.0], [99.0448, 36.0], [99.995903, 19.0], [100.134499, 19.0], [100.9608, 31.0], [107.037804, 79.0], [112.986, 292.0], [121.029297, 76.0], [122.061401, 666.0], [127.001602, 130.0], [134.0616, 70.0], [145.937607, 18.0], [150.054504, 31.0], [152.072601, 999.0], [152.085098, 23.0], [241.258301, 19.0], [277.099091, 21.0], [372.139801, 21.0], [386.149109, 41.0], [402.1474, 22.0], [404.159088, 21.0], [406.178192, 25.0], [432.153595, 249.0], [444.15799, 99.0], [464.184387, 30.0], [475.2005, 22.0], [491.992889, 24.0], [569.240295, 29.0], [597.233887, 416.0], [629.256226, 86.0], [641.222717, 144.0], [643.492676, 23.0], [673.254883, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH4_3:scan:697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325511", "EXTRACTSCAN": "3972", "SCANS": "3972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0988000000-d6737a548a4f859bfa1e"}, "peaks": [[58.028198, 12.0], [70.522697, 32.0], [74.023201, 67.0], [86.023598, 31.0], [99.054604, 19.0], [113.034897, 11.0], [116.965698, 12.0], [125.034798, 12.0], [127.0494, 16.0], [128.034393, 300.0], [143.044601, 419.0], [145.059906, 15.0], [146.044403, 50.0], [153.065903, 27.0], [160.005905, 233.0], [166.098694, 21.0], [167.044907, 18.0], [170.045898, 40.0], [171.040802, 21.0], [177.033005, 103.0], [179.0448, 116.0], [184.1082, 14.0], [185.057205, 29.0], [195.076599, 13.0], [197.056305, 51.0], [200.057007, 103.0], [210.086304, 152.0], [228.098694, 22.0], [242.077606, 20.0], [252.099197, 17.0], [254.077698, 315.0], [255.082993, 19.0], [269.077301, 11.0], [270.110107, 29.0], [272.087494, 453.0], [273.090393, 33.0], [282.108398, 32.0], [288.066193, 125.0], [296.090302, 23.0], [300.122711, 11.0], [306.078491, 999.0], [307.081696, 68.0], [316.09491, 11.0], [326.096893, 34.0], [344.108398, 57.0], [348.090088, 44.0], [354.130402, 11.0], [360.082886, 17.0], [378.100494, 174.0], [468.133209, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUTAMINE (delta mass: 124.0889 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:PLASMA_Frag_neg_NEG:scan:1400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325512", "EXTRACTSCAN": "3973", "SCANS": "3973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-75cf7aa52d3ded7a345f"}, "peaks": [[58.0289, 115.0], [58.029099, 159.0], [58.029301, 134.0], [74.023598, 129.0], [74.023903, 214.0], [74.0242, 245.0], [74.024498, 171.0], [82.029198, 139.0], [82.029602, 135.0], [84.044098, 117.0], [84.044502, 270.0], [84.0448, 436.0], [84.045197, 458.0], [84.045601, 303.0], [84.045898, 152.0], [101.070999, 207.0], [101.071503, 345.0], [101.071999, 410.0], [101.072502, 296.0], [101.072998, 164.0], [107.024902, 169.0], [107.025398, 164.0], [109.039597, 129.0], [109.0401, 236.0], [109.040703, 329.0], [109.041199, 279.0], [109.041702, 167.0], [125.0355, 130.0], [125.036201, 125.0], [127.049797, 338.0], [127.0504, 668.0], [127.051102, 999.0], [127.051804, 935.0], [127.052498, 583.0], [127.0532, 258.0], [128.033997, 223.0], [128.034698, 388.0], [128.0354, 512.0], [128.036102, 405.0], [128.036804, 237.0], [140.106598, 283.0], [140.107407, 484.0], [140.1082, 624.0], [140.108994, 480.0], [140.109802, 279.0], [145.060303, 280.0], [145.061203, 472.0], [145.061996, 579.0], [145.062805, 429.0], [145.063599, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B7:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325513", "EXTRACTSCAN": "3974", "SCANS": "3974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adl-3934000000-c0589304f911919f9421"}, "peaks": [[55.505798, 14.0], [58.029598, 120.0], [64.667198, 14.0], [71.0392, 24.0], [71.340599, 14.0], [74.024696, 211.0], [82.0299, 26.0], [86.024597, 77.0], [86.060997, 16.0], [87.056297, 30.0], [90.0019, 17.0], [93.430801, 13.0], [97.040604, 14.0], [99.056297, 169.0], [101.071999, 18.0], [102.056099, 18.0], [102.868797, 13.0], [111.539398, 16.0], [112.0401, 15.0], [123.056503, 20.0], [128.0354, 519.0], [135.056396, 27.0], [141.066406, 36.0], [143.046204, 750.0], [145.061996, 19.0], [146.046097, 79.0], [153.066803, 30.0], [160.007507, 224.0], [167.045197, 55.0], [167.082596, 26.0], [177.033707, 36.0], [179.046402, 168.0], [208.5578, 16.0], [210.088394, 136.0], [237.179001, 19.0], [245.131607, 17.0], [254.078293, 219.0], [272.088409, 358.0], [288.065704, 138.0], [306.076813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 170.094 Da; putative annotation: N/A; putative formula: C9H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:1821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325514", "EXTRACTSCAN": "3975", "SCANS": "3975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9404000000-a5c0a8dfaf5e7c9f59f7"}, "peaks": [[54.2537, 13.0], [56.404301, 12.0], [58.0047, 16.0], [59.012501, 908.0], [59.015499, 16.0], [60.764301, 12.0], [67.540398, 12.0], [69.444298, 66.0], [71.012497, 366.0], [72.991699, 28.0], [73.028099, 15.0], [83.012398, 18.0], [85.028297, 89.0], [87.0075, 19.0], [89.023102, 208.0], [95.012398, 39.0], [95.085197, 42.0], [96.776703, 15.0], [96.781799, 20.0], [101.023003, 204.0], [113.023003, 109.0], [116.091797, 13.0], [119.033401, 135.0], [131.033707, 19.0], [135.007004, 13.0], [163.457001, 13.0], [169.085693, 322.0], [181.900604, 13.0], [184.083405, 11.0], [187.096497, 35.0], [209.3918, 13.0], [265.298798, 12.0], [292.65979, 13.0], [349.057892, 18.0], [349.149994, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 122.0488 Da; putative annotation: N/A; putative formula: C6H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090053:QC_yeast_no_rpDDA_neg_MeOH_1:scan:1453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325515", "EXTRACTSCAN": "3976", "SCANS": "3976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9622120000-18966708c13e61abdd72"}, "peaks": [[62.963902, 14.0], [78.959, 999.0], [96.969498, 153.0], [134.047195, 270.0], [146.985199, 17.0], [158.925293, 463.0], [174.980103, 73.0], [176.935806, 18.0], [192.990707, 30.0], [211.001297, 42.0], [272.957001, 289.0], [303.288208, 19.0], [328.045197, 174.0], [346.055695, 104.0], [408.011505, 125.0], [426.022095, 93.0], [540.053894, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trinexapac-ethyl (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE45:scan:4131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325516", "EXTRACTSCAN": "3977", "SCANS": "3977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1790000000-08edf4cfe4dd5cff2899"}, "peaks": [[55.512501, 14.0], [57.0341, 15.0], [57.9888, 14.0], [60.202702, 15.0], [61.609402, 14.0], [73.524101, 15.0], [73.546799, 17.0], [79.965302, 15.0], [80.028603, 17.0], [83.050003, 22.0], [87.453201, 13.0], [95.013702, 26.0], [96.749802, 15.0], [109.029503, 30.0], [111.491096, 14.0], [124.379501, 16.0], [125.060799, 18.0], [133.065704, 201.0], [135.044907, 24.0], [135.081406, 45.0], [137.060699, 261.0], [141.055298, 18.0], [153.222198, 15.0], [159.045395, 19.0], [159.052902, 14.0], [161.060699, 122.0], [163.0401, 29.0], [177.055603, 173.0], [179.071198, 62.0], [183.066101, 45.0], [193.905396, 14.0], [205.050705, 101.0], [207.102402, 31.0], [209.014999, 54.0], [219.358398, 16.0], [223.059799, 26.0], [228.920898, 14.0], [239.205002, 14.0], [251.092407, 999.0], [294.645111, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 122.0736 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325517", "EXTRACTSCAN": "3978", "SCANS": "3978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9400000000-7d266e20225382b613b3"}, "peaks": [[52.274399, 20.0], [53.002602, 19.0], [55.018101, 176.0], [57.033798, 198.0], [57.036201, 23.0], [58.0051, 33.0], [59.013, 967.0], [61.9874, 24.0], [67.017998, 42.0], [68.997597, 46.0], [71.013199, 940.0], [71.017197, 30.0], [72.016502, 25.0], [72.9925, 416.0], [73.028702, 42.0], [75.008102, 332.0], [79.957001, 24.0], [82.201698, 21.0], [83.013199, 34.0], [84.021103, 40.0], [85.028999, 999.0], [85.034203, 33.0], [87.008301, 279.0], [89.024002, 105.0], [91.2575, 21.0], [92.083199, 52.0], [95.013702, 197.0], [96.959602, 24.0], [99.008499, 296.0], [101.024002, 23.0], [103.003601, 52.0], [108.044998, 27.0], [113.024399, 989.0], [115.0037, 94.0], [115.484802, 21.0], [117.019302, 113.0], [129.019302, 47.0], [133.013794, 25.0], [139.076401, 900.0], [140.079803, 100.0], [140.122696, 21.0], [141.461304, 22.0], [171.887497, 19.0], [175.025208, 42.0], [182.438507, 19.0], [185.100296, 306.0], [209.730698, 23.0], [222.990005, 21.0], [226.651199, 23.0], [315.181396, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 456.1644 Da; putative annotation: N/A; putative formula: C17H29N8OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325518", "EXTRACTSCAN": "3979", "SCANS": "3979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9800100000-197952aefda3186c9718"}, "peaks": [[57.0336, 105.0], [59.013, 272.0], [71.0131, 493.0], [72.9925, 268.0], [74.023903, 31.0], [75.008003, 127.0], [79.956802, 264.0], [80.964699, 30.0], [83.012802, 27.0], [85.028999, 796.0], [87.008102, 82.0], [89.023804, 148.0], [92.081497, 122.0], [92.087097, 35.0], [95.013397, 199.0], [96.959801, 413.0], [99.008598, 125.0], [101.024101, 70.0], [103.003502, 23.0], [107.050102, 478.0], [113.024399, 999.0], [114.027603, 67.0], [115.003304, 89.0], [123.044197, 22.0], [133.014206, 108.0], [148.053101, 175.0], [149.060104, 83.0], [151.039993, 711.0], [152.043503, 24.0], [157.957001, 20.0], [163.076508, 96.0], [165.054199, 24.0], [175.024506, 212.0], [187.007294, 31.0], [193.034607, 41.0], [207.061798, 22.0], [229.017899, 38.0], [243.033401, 95.0], [244.037094, 33.0], [245.048599, 61.0], [279.123901, 87.0], [315.33139, 21.0], [345.155212, 39.0], [357.099304, 22.0], [361.070099, 26.0], [383.153595, 144.0], [425.179993, 38.0], [455.155792, 323.0], [456.15921, 42.0], [631.189514, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine diphosphate - 30.0 eV (delta mass: 79.9681 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS267:Person28_RBC_youth_NEG:scan:595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325519", "EXTRACTSCAN": "3980", "SCANS": "3980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0110900000-548c0a8dd65813f4d912"}, "peaks": [[158.921997, 28.0], [158.923599, 53.0], [158.925095, 69.0], [158.926605, 62.0], [158.928101, 39.0], [158.929596, 15.0], [174.978806, 15.0], [174.980606, 16.0], [174.9823, 12.0], [176.932007, 25.0], [176.933701, 46.0], [176.935501, 58.0], [176.937302, 51.0], [176.939102, 31.0], [176.940903, 11.0], [230.002197, 10.0], [230.004807, 19.0], [230.007507, 24.0], [230.010101, 22.0], [230.012695, 13.0], [238.889999, 11.0], [272.946991, 34.0], [272.950409, 82.0], [272.953796, 126.0], [272.957214, 136.0], [272.960602, 104.0], [272.963989, 52.0], [272.967407, 14.0], [326.026794, 12.0], [326.031311, 11.0], [370.930115, 12.0], [370.935486, 13.0], [423.984314, 117.0], [423.990906, 403.0], [423.997498, 774.0], [424.004089, 999.0], [424.010712, 910.0], [424.017303, 574.0], [424.023895, 224.0], [424.030487, 33.0], [424.989197, 13.0], [424.995911, 34.0], [425.002502, 52.0], [425.009094, 56.0], [425.015686, 42.0], [425.0224, 20.0], [442.008209, 11.0], [442.015198, 13.0], [442.022186, 11.0], [521.982727, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307086 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid (delta mass: 162.0512 Da; putative annotation: N/A; putative formula: C7H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325520", "EXTRACTSCAN": "3981", "SCANS": "3981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-0590000000-c896fcceb5d7c560ffbf"}, "peaks": [[61.5751, 38.0], [67.007599, 38.0], [88.590599, 29.0], [96.457603, 25.0], [98.603104, 27.0], [99.632004, 24.0], [109.028503, 45.0], [112.048599, 28.0], [133.014603, 36.0], [134.023193, 39.0], [145.021805, 29.0], [147.227798, 24.0], [148.981995, 52.0], [149.030502, 81.0], [149.383698, 29.0], [151.997803, 32.0], [153.046997, 32.0], [153.939407, 28.0], [159.267395, 63.0], [163.036606, 102.0], [163.401794, 35.0], [164.048904, 525.0], [165.049301, 70.0], [170.700897, 39.0], [177.106003, 25.0], [179.068802, 71.0], [181.048904, 27.0], [187.110703, 34.0], [192.098602, 28.0], [193.007004, 66.0], [194.054001, 28.0], [196.042099, 24.0], [201.0784, 38.0], [207.220306, 39.0], [208.034698, 999.0], [208.134293, 44.0], [209.047394, 29.0], [211.055206, 82.0], [217.091599, 65.0], [221.045502, 27.0], [223.063202, 838.0], [224.060593, 80.0], [230.013107, 31.0], [233.096405, 23.0], [243.094498, 47.0], [248.096405, 22.0], [261.243103, 31.0], [322.942688, 23.0], [339.172699, 40.0], [341.05899, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 82.0033 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:6-2:scan:938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325521", "EXTRACTSCAN": "3982", "SCANS": "3982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3960000000-9f8f75624fc192d5e16c"}, "peaks": [[59.010601, 13.0], [59.013901, 356.0], [74.024902, 46.0], [79.957497, 11.0], [88.040298, 22.0], [116.050797, 122.0], [128.0103, 26.0], [142.066193, 92.0], [144.081894, 45.0], [158.060898, 11.0], [188.071899, 999.0], [210.053894, 782.0], [210.930405, 13.0], [270.07489, 59.0], [270.124786, 64.0], [270.213593, 26.0], [270.252411, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 388.1229 Da; putative annotation: N/A; putative formula: C14H20N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "891.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325522", "EXTRACTSCAN": "3983", "SCANS": "3983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1701090000-c064c5652841de3edee3"}, "peaks": [[89.023003, 88.0], [89.023804, 139.0], [89.024597, 146.0], [89.025398, 97.0], [89.026199, 49.0], [101.022797, 64.0], [101.023804, 99.0], [101.024696, 99.0], [101.025703, 64.0], [113.024101, 42.0], [119.034798, 54.0], [143.034805, 53.0], [143.036407, 42.0], [161.043106, 75.0], [161.044998, 104.0], [161.046997, 88.0], [161.048904, 53.0], [179.048904, 90.0], [179.051102, 287.0], [179.053406, 510.0], [179.055695, 694.0], [179.057999, 572.0], [179.060196, 342.0], [179.0625, 129.0], [221.060501, 62.0], [221.063705, 106.0], [221.066803, 132.0], [221.069901, 98.0], [221.072998, 56.0], [323.091705, 45.0], [323.097198, 63.0], [323.102692, 54.0], [341.094299, 57.0], [341.100311, 113.0], [341.106201, 169.0], [341.112213, 159.0], [341.118195, 100.0], [341.124115, 46.0], [503.123901, 84.0], [503.134613, 297.0], [503.145294, 625.0], [503.156006, 978.0], [503.166687, 999.0], [503.177399, 653.0], [503.18811, 323.0], [503.198792, 94.0], [504.1539, 70.0], [504.164703, 97.0], [504.175415, 81.0], [504.186096, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamyltyrosine (delta mass: 310.1168 Da; putative annotation: N/A; putative formula: C14H18N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_80_metabolomics_neg:scan:583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325523", "EXTRACTSCAN": "3984", "SCANS": "3984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-369ad1d3baa77caac558"}, "peaks": [[65.5849, 11.0], [83.802902, 12.0], [88.486099, 12.0], [105.257698, 12.0], [107.444504, 12.0], [113.807198, 13.0], [119.0494, 30.0], [123.055099, 12.0], [127.0504, 138.0], [128.034393, 999.0], [128.050293, 17.0], [141.065598, 14.0], [163.039505, 36.0], [167.045593, 122.0], [171.076797, 13.0], [180.065903, 433.0], [185.055893, 17.0], [220.116196, 24.0], [220.141495, 39.0], [247.108795, 52.0], [291.099213, 209.0], [309.109314, 162.0], [315.284698, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-2-ol (delta mass: 116.0111 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P5H:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325524", "EXTRACTSCAN": "3985", "SCANS": "3985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-8742c51e6d723938335b"}, "peaks": [[56.3395, 37.0], [61.0592, 34.0], [64.586403, 44.0], [72.438103, 40.0], [73.7453, 34.0], [85.621101, 34.0], [116.0504, 339.0], [144.038895, 61.0], [144.045197, 999.0], [160.040298, 201.0], [173.458603, 186.0], [188.034805, 151.0], [188.070908, 110.0], [199.4664, 38.0], [204.103897, 36.0], [216.066101, 154.0], [232.060593, 50.0], [260.055603, 131.0], [260.091614, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU075653 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide|3-Hydroxy-3'-nitro-2-naphthanilide (delta mass: 308.0821 Da; putative annotation: N/A; putative formula: C16H21PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_507:scan:8086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325525", "EXTRACTSCAN": "3986", "SCANS": "3986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0915000000-f7543db5d6194151a67d"}, "peaks": [[107.037697, 23.0], [115.055397, 29.0], [133.016998, 10.0], [134.024704, 25.0], [137.035706, 390.0], [138.019806, 38.0], [143.050293, 999.0], [163.014801, 35.0], [168.045593, 49.0], [233.061401, 16.0], [248.071899, 30.0], [249.078995, 27.0], [260.072601, 26.0], [261.07901, 12.0], [264.066589, 13.0], [276.066711, 20.0], [289.062103, 14.0], [293.069794, 110.0], [307.072693, 962.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 466.1681 Da; putative annotation: N/A; putative formula: C32H22N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:3960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325526", "EXTRACTSCAN": "3987", "SCANS": "3987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-0900000000-15590d6ba63b78cc0900"}, "peaks": [[59.013199, 11.0], [65.039001, 22.0], [69.033997, 27.0], [71.013397, 49.0], [81.034203, 59.0], [83.049896, 20.0], [85.028999, 35.0], [87.008499, 55.0], [97.029404, 15.0], [99.045097, 27.0], [101.024803, 16.0], [108.021797, 23.0], [109.029503, 505.0], [111.009102, 13.0], [125.024399, 141.0], [127.0401, 735.0], [143.034897, 104.0], [153.019302, 160.0], [171.029907, 999.0], [189.040497, 697.0], [577.213013, 24.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 136.4443 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S027:scan:9421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325527", "EXTRACTSCAN": "3988", "SCANS": "3988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-0890000000-a7e5472ad9245ea85dfa"}, "peaks": [[108.018402, 65.0], [109.026497, 65.0], [137.027496, 111.0], [138.032104, 912.0], [138.041794, 112.0], [139.0392, 63.0], [151.031204, 103.0], [153.055695, 435.0], [161.060394, 79.0], [162.027405, 186.0], [182.024796, 84.0], [198.057205, 189.0], [198.070801, 59.0], [199.057297, 88.0], [213.0793, 999.0], [213.092896, 62.0], [214.0811, 243.0], [241.055893, 65.0], [265.086212, 68.0], [283.067108, 732.0], [283.133087, 278.0], [284.127594, 105.0], [287.143311, 106.0], [289.082214, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 525.4416 Da; putative annotation: N/A; putative formula: C25H55N11O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "704.498000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:2658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325528", "EXTRACTSCAN": "3989", "SCANS": "3989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9601100000-aa8f2cba8ee3f200563b"}, "peaks": [[59.009602, 50.0], [59.012402, 829.0], [61.353199, 50.0], [61.986698, 81.0], [71.012299, 542.0], [74.147102, 48.0], [85.027901, 83.0], [89.022903, 999.0], [101.023003, 494.0], [103.110603, 62.0], [112.9841, 204.0], [113.023102, 327.0], [119.033798, 426.0], [131.033707, 62.0], [143.033401, 67.0], [159.752304, 70.0], [179.055298, 201.0], [294.440491, 58.0], [327.881805, 58.0], [337.347412, 227.0], [383.3508, 91.0], [424.377991, 91.0], [438.395111, 478.0], [524.432922, 84.0], [704.499329, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 136.0333 Da; putative annotation: N/A; putative formula: C3H10N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325529", "EXTRACTSCAN": "3990", "SCANS": "3990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0419000000-a663aec3ec10cb9a9a82"}, "peaks": [[75.014, 39.0], [89.025398, 54.0], [113.026703, 16.0], [119.034798, 30.0], [134.018906, 26.0], [135.018005, 18.0], [135.030899, 335.0], [161.043701, 28.0], [162.044006, 13.0], [179.052994, 200.0], [195.028702, 21.0], [243.034393, 23.0], [295.1008, 78.0], [295.112213, 17.0], [297.139313, 34.0], [303.056213, 17.0], [338.984711, 46.0], [340.039398, 70.0], [341.109985, 999.0], [342.112488, 139.0], [477.038696, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 121.0636 Da; putative annotation: N/A; putative formula: C6H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:3126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325530", "EXTRACTSCAN": "3991", "SCANS": "3991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9700000000-2e71438326a45a29780e"}, "peaks": [[56.8829, 15.0], [58.005501, 124.0], [59.013199, 539.0], [59.041199, 15.0], [65.256401, 19.0], [71.013397, 870.0], [72.179497, 16.0], [72.992699, 175.0], [82.112801, 16.0], [82.4646, 16.0], [83.013802, 19.0], [85.029297, 187.0], [87.008499, 65.0], [87.389, 17.0], [89.0242, 999.0], [95.013603, 69.0], [101.024399, 384.0], [108.056801, 108.0], [113.024597, 325.0], [119.035004, 396.0], [122.072701, 21.0], [131.035507, 40.0], [132.056793, 95.0], [138.067398, 317.0], [143.034805, 78.0], [149.045502, 45.0], [161.045502, 114.0], [162.0672, 97.0], [176.035294, 91.0], [179.056, 357.0], [180.077606, 38.0], [220.025299, 67.0], [227.410004, 18.0], [285.035614, 51.0], [300.059387, 61.0], [300.120514, 127.0], [300.150208, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 128.0471 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_81LM_BESC-904-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run135:scan:5256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325531", "EXTRACTSCAN": "3992", "SCANS": "3992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600000000-d288d9efbd2d4c59b82e"}, "peaks": [[57.033901, 16.0], [59.013199, 27.0], [71.013397, 122.0], [73.028999, 45.0], [85.029198, 176.0], [87.008499, 999.0], [95.013802, 38.0], [103.0401, 170.0], [113.024498, 68.0], [115.0037, 130.0], [125.024498, 11.0], [129.019302, 21.0], [157.014404, 117.0], [175.024796, 549.0], [303.07251, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dexpanthenol (delta mass: 20.0061 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D1_151:scan:469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325532", "EXTRACTSCAN": "3993", "SCANS": "3993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3190000000-e55d3cf58383a042b374"}, "peaks": [[55.018002, 14.0], [71.0494, 175.0], [72.044701, 82.0], [74.060402, 67.0], [99.0448, 34.0], [102.055702, 155.0], [126.092102, 14.0], [129.055496, 14.0], [156.102905, 11.0], [204.109299, 19.0], [204.123795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (.+/-.)-11-Nor-.DELTA.9-tetrahydrocannabinol-9-carboxylic acid (delta mass: 67.9894 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:5325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325533", "EXTRACTSCAN": "3994", "SCANS": "3994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029000000-32c067b68a71964d8e4a"}, "peaks": [[165.092499, 26.0], [177.093002, 60.0], [178.100296, 11.0], [190.101196, 11.0], [206.899002, 94.0], [274.884613, 23.0], [297.186401, 21.0], [299.203308, 147.0], [309.188293, 16.0], [325.182098, 109.0], [343.192902, 999.0], [353.176392, 30.0], [411.257599, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 155.0555 Da; putative annotation: N/A; putative formula: C3H5N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:4460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325534", "EXTRACTSCAN": "3995", "SCANS": "3995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5910000000-af4b43a815f001e2dd2e"}, "peaks": [[59.013199, 18.0], [71.013199, 11.0], [72.992699, 61.0], [75.008301, 466.0], [89.024101, 79.0], [112.040604, 11.0], [117.018997, 35.0], [132.066696, 17.0], [135.029907, 999.0], [157.0121, 11.0], [175.022293, 11.0], [208.098297, 43.0], [290.085693, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 208.0767 Da; putative annotation: N/A; putative formula: C10H13N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22MINUS_NEG:scan:6268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325535", "EXTRACTSCAN": "3996", "SCANS": "3996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9030100000-5e239eeb9b448e51ac9e"}, "peaks": [[81.034599, 62.0], [83.050201, 999.0], [96.960098, 67.0], [127.040199, 95.0], [145.050903, 28.0], [207.069794, 125.0], [257.175995, 296.0], [465.253113, 131.0], [465.336395, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 425.3295 Da; putative annotation: N/A; putative formula: C28H43NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22PLUS_NEG:scan:5217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325536", "EXTRACTSCAN": "3997", "SCANS": "3997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9621401000-7ab4173e1fc5f6d51d3a"}, "peaks": [[59.013901, 928.0], [71.013802, 529.0], [73.029701, 32.0], [78.959099, 78.0], [89.024399, 804.0], [100.608803, 27.0], [101.024399, 416.0], [113.024399, 276.0], [119.035004, 398.0], [122.059998, 26.0], [123.735703, 26.0], [124.390404, 27.0], [140.011795, 63.0], [152.996307, 139.0], [157.087097, 67.0], [157.102493, 31.0], [161.045502, 32.0], [174.919601, 25.0], [179.056396, 94.0], [188.866394, 28.0], [212.144394, 33.0], [253.2173, 239.0], [255.233398, 253.0], [267.196411, 115.0], [286.515594, 26.0], [290.339905, 33.0], [349.106995, 27.0], [362.285492, 65.0], [364.302399, 61.0], [380.331909, 141.0], [416.534302, 28.0], [424.247803, 26.0], [424.321808, 999.0], [424.396698, 37.0], [544.135986, 27.0], [604.247925, 167.0], [604.364929, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 587.5286 Da; putative annotation: N/A; putative formula: C39H65N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "766.585000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:6419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325537", "EXTRACTSCAN": "3998", "SCANS": "3998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-9410011100-81031793018f95e3f7dd"}, "peaks": [[57.976398, 97.0], [59.013901, 999.0], [71.013901, 540.0], [81.788399, 79.0], [82.428001, 75.0], [85.029198, 94.0], [85.677498, 90.0], [89.0243, 864.0], [96.960098, 164.0], [101.024498, 422.0], [102.216202, 75.0], [113.024597, 291.0], [119.034798, 435.0], [152.997101, 128.0], [216.089798, 81.0], [221.177002, 82.0], [253.2173, 139.0], [281.286713, 208.0], [352.321991, 159.0], [586.523987, 573.0], [597.308289, 86.0], [604.537476, 395.0], [766.594482, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Diprotin B (delta mass: 198.1011 Da; putative annotation: N/A; putative formula: C9H14N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:28:scan:964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325538", "EXTRACTSCAN": "3999", "SCANS": "3999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0519000000-c4c8c167579f84796530"}, "peaks": [[115.0868, 26.0], [130.086594, 249.0], [141.103195, 27.0], [167.081894, 10.0], [167.1185, 18.0], [183.149796, 283.0], [195.113297, 38.0], [211.144806, 14.0], [227.139893, 76.0], [282.21991, 49.0], [326.208801, 999.0], [524.331787, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 224.0261 Da; putative annotation: N/A; putative formula: C9H8N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_2:scan:1776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325539", "EXTRACTSCAN": "4000", "SCANS": "4000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0419230000-7e9af56802d4ca6864a0"}, "peaks": [[59.0144, 37.0], [89.0261, 29.0], [113.026299, 10.0], [119.033501, 10.0], [141.016998, 420.0], [154.996399, 12.0], [161.045395, 34.0], [176.977097, 21.0], [179.055603, 64.0], [223.023102, 182.0], [341.110596, 999.0], [363.091492, 24.0], [363.105988, 12.0], [423.115295, 171.0], [445.094299, 138.0], [505.117798, 376.0], [505.147491, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 308.1114 Da; putative annotation: N/A; putative formula: C13H24O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325540", "EXTRACTSCAN": "4001", "SCANS": "4001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-6900000000-d8d0e6f63a2b2823f2ae"}, "peaks": [[57.034199, 24.0], [57.0961, 19.0], [59.013302, 480.0], [68.545601, 19.0], [71.013298, 215.0], [72.992599, 334.0], [73.028999, 144.0], [75.008499, 28.0], [78.595001, 17.0], [82.715599, 20.0], [83.0131, 21.0], [85.0289, 204.0], [87.008202, 42.0], [88.583, 23.0], [89.023903, 137.0], [95.013298, 57.0], [97.798599, 19.0], [99.008598, 40.0], [101.023804, 169.0], [103.003304, 77.0], [103.040001, 23.0], [111.064102, 19.0], [113.023804, 548.0], [127.039398, 49.0], [129.019104, 31.0], [131.0345, 174.0], [133.013901, 51.0], [146.446304, 31.0], [146.456207, 34.0], [146.477997, 38.0], [146.4879, 34.0], [157.013794, 38.0], [163.024399, 36.0], [175.024704, 52.0], [193.035202, 999.0], [224.851807, 19.0], [272.072388, 22.0], [391.174408, 25.0], [457.444397, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.036 Da; putative annotation: D-Gluconic acid, .delta.-lactone; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_15:scan:4222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325541", "EXTRACTSCAN": "4002", "SCANS": "4002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9700000000-e1c1486d1e714f56d42f"}, "peaks": [[59.012299, 862.0], [64.503799, 35.0], [71.012299, 559.0], [75.007202, 75.0], [83.012199, 36.0], [87.006798, 44.0], [89.022797, 999.0], [101.022697, 531.0], [113.022903, 320.0], [119.033203, 376.0], [125.145599, 40.0], [143.033295, 53.0], [143.870499, 36.0], [156.242996, 37.0], [161.043701, 134.0], [179.054398, 401.0], [199.637405, 141.0], [299.266815, 41.0], [339.09021, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 191.1396 Da; putative annotation: N/A; putative formula: C6H17N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325542", "EXTRACTSCAN": "4003", "SCANS": "4003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-4900000000-33de67962303bacef042"}, "peaks": [[50.510799, 22.0], [59.0135, 340.0], [59.826401, 25.0], [60.0168, 28.0], [63.054199, 25.0], [64.616096, 23.0], [71.013702, 203.0], [72.992996, 552.0], [73.029099, 91.0], [73.996201, 68.0], [75.0084, 114.0], [76.045097, 29.0], [76.215202, 29.0], [85.029503, 228.0], [87.008301, 40.0], [89.0243, 264.0], [90.027603, 84.0], [93.749199, 24.0], [95.013802, 41.0], [96.9599, 55.0], [99.008598, 65.0], [101.024399, 190.0], [102.027603, 33.0], [103.003601, 382.0], [104.007004, 102.0], [113.0243, 755.0], [114.027603, 258.0], [115.003601, 30.0], [119.0867, 42.0], [128.138199, 26.0], [129.019302, 104.0], [131.034607, 182.0], [132.038803, 64.0], [133.014099, 93.0], [138.100998, 32.0], [157.014404, 99.0], [163.025208, 60.0], [163.112305, 35.0], [173.023804, 37.0], [175.024597, 128.0], [176.028, 77.0], [182.776596, 27.0], [193.035202, 999.0], [194.038605, 588.0], [208.105301, 32.0], [274.944611, 26.0], [304.120911, 76.0], [354.147797, 40.0], [384.072693, 33.0], [384.168701, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 596.2269 Da; putative annotation: N/A; putative formula: C43H33OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_10RF15467_NEG:scan:1070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325543", "EXTRACTSCAN": "4004", "SCANS": "4004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5910000000-e8548cb9ad129ecd0184"}, "peaks": [[58.004799, 41.0], [59.012501, 391.0], [67.687103, 178.0], [68.099098, 38.0], [70.1922, 40.0], [71.012497, 424.0], [72.991699, 52.0], [87.007202, 62.0], [89.017799, 50.0], [89.023003, 733.0], [101.023003, 285.0], [113.023201, 313.0], [119.033501, 340.0], [131.033401, 69.0], [132.450897, 40.0], [143.033905, 75.0], [161.022995, 48.0], [161.044205, 76.0], [162.030594, 201.0], [164.916702, 42.0], [165.054398, 91.0], [177.054703, 999.0], [179.055298, 385.0], [181.049393, 139.0], [193.051697, 42.0], [195.065796, 144.0], [199.810104, 36.0], [205.049805, 82.0], [223.060394, 160.0], [260.183685, 41.0], [265.071808, 124.0], [385.114197, 91.0], [417.157501, 93.0], [577.207397, 80.0], [613.226624, 50.0], [745.391418, 48.0], [775.280518, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 368.1319 Da; putative annotation: N/A; putative formula: C14H24O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325544", "EXTRACTSCAN": "4005", "SCANS": "4005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07kr-9811000000-4fbe8775874c89229438"}, "peaks": [[54.187901, 199.0], [59.012901, 838.0], [65.753403, 210.0], [70.652, 227.0], [71.012901, 653.0], [89.023598, 999.0], [101.023697, 457.0], [113.023804, 424.0], [119.033401, 311.0], [122.578499, 220.0], [128.034195, 635.0], [132.473099, 221.0], [161.044296, 408.0], [179.056503, 296.0], [220.687103, 233.0], [221.477905, 247.0], [369.142212, 421.0], [405.979187, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 364.261 Da; putative annotation: N/A; putative formula: C22H36O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:12477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325545", "EXTRACTSCAN": "4006", "SCANS": "4006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-8921000000-d0ffb3da4d6c0a37b15d"}, "peaks": [[50.4744, 119.0], [52.9408, 123.0], [53.8834, 109.0], [54.5947, 119.0], [56.193001, 129.0], [59.0131, 639.0], [61.9879, 144.0], [63.9175, 148.0], [71.013298, 653.0], [76.300301, 132.0], [89.023903, 999.0], [101.0243, 240.0], [111.550598, 166.0], [112.985603, 198.0], [113.024597, 460.0], [115.355003, 165.0], [119.035004, 405.0], [123.658501, 135.0], [125.866096, 128.0], [128.333801, 123.0], [160.511002, 139.0], [160.886597, 135.0], [161.045303, 197.0], [167.4496, 159.0], [179.056793, 482.0], [179.627502, 151.0], [183.139404, 186.0], [198.490005, 133.0], [235.560593, 141.0], [235.805801, 174.0], [238.911194, 153.0], [246.707001, 147.0], [259.153015, 186.0], [293.213013, 258.0], [315.255798, 306.0], [359.746307, 147.0], [448.873688, 154.0], [461.292511, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindoleacetic acid; LC-tDDA; CE30 (delta mass: 59.0446 Da; putative annotation: N/A; putative formula: CH5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S3-0803-NEG:scan:3559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325546", "EXTRACTSCAN": "4007", "SCANS": "4007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-7c3854f5b93e97e48a6a"}, "peaks": [[116.054298, 200.0], [131.042694, 283.0], [144.052307, 999.0], [146.068405, 150.0], [190.054001, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Lys (delta mass: 97.9758 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL2:scan:3112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325547", "EXTRACTSCAN": "4008", "SCANS": "4008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-0490000000-3e5e204aa5a6eaf3a2e7"}, "peaks": [[78.959099, 88.0], [96.969398, 78.0], [128.035904, 72.0], [145.097397, 667.0], [156.112396, 60.0], [184.105499, 32.0], [186.157898, 33.0], [192.025208, 55.0], [194.131805, 22.0], [196.109497, 45.0], [212.140106, 267.0], [222.124695, 36.0], [230.149796, 24.0], [256.128601, 640.0], [274.140106, 999.0], [372.109192, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325548", "EXTRACTSCAN": "4009", "SCANS": "4009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9600000000-c37d1f118e84665d869b"}, "peaks": [[57.033501, 21.0], [59.012798, 999.0], [59.0154, 21.0], [71.012703, 27.0], [72.991898, 11.0], [73.028503, 13.0], [80.964302, 15.0], [83.012802, 66.0], [85.028503, 108.0], [87.007698, 140.0], [89.023399, 43.0], [99.007797, 44.0], [101.0233, 18.0], [102.947701, 34.0], [111.007698, 479.0], [112.011002, 14.0], [113.0233, 17.0], [129.018402, 48.0], [129.054504, 13.0], [131.033997, 157.0], [146.937393, 12.0], [146.958603, 10.0], [147.956604, 14.0], [149.044907, 12.0], [173.008102, 27.0], [191.001205, 15.0], [191.018997, 132.0], [191.055603, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 250.1201 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:4083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325549", "EXTRACTSCAN": "4010", "SCANS": "4010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9350000000-1f89ff26ccd790381c87"}, "peaks": [[58.004601, 19.0], [59.009399, 34.0], [59.012501, 999.0], [61.479698, 20.0], [69.634201, 72.0], [69.638199, 37.0], [70.2304, 16.0], [71.012497, 473.0], [71.016296, 14.0], [72.991699, 24.0], [73.286903, 16.0], [83.012199, 19.0], [85.028099, 80.0], [87.007401, 22.0], [89.023102, 320.0], [95.012497, 38.0], [96.777901, 29.0], [99.0439, 51.0], [101.023003, 240.0], [113.022797, 136.0], [115.983902, 17.0], [119.033501, 160.0], [140.6306, 19.0], [143.033203, 42.0], [161.132401, 193.0], [179.054398, 31.0], [205.122406, 601.0], [223.132706, 23.0], [249.112701, 647.0], [267.12439, 29.0], [369.157898, 18.0], [411.070892, 23.0], [429.080292, 57.0], [429.174713, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 176.0485 Da; putative annotation: N/A; putative formula: C11H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:44_b2t4_wt:scan:1788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325550", "EXTRACTSCAN": "4011", "SCANS": "4011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1930000000-5601bed5672e067ea5de"}, "peaks": [[54.223801, 34.0], [70.028801, 48.0], [71.7108, 43.0], [77.612503, 33.0], [78.346703, 34.0], [81.6343, 33.0], [87.055496, 42.0], [126.855103, 40.0], [130.032501, 132.0], [146.081696, 999.0], [147.044693, 76.0], [147.0578, 47.0], [175.039703, 379.0], [217.119797, 256.0], [220.054504, 35.0], [277.123596, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 120.0415 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325551", "EXTRACTSCAN": "4012", "SCANS": "4012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0551-9420000000-592065d6a39f8917a952"}, "peaks": [[55.017502, 21.0], [57.033001, 21.0], [58.004501, 34.0], [59.012501, 893.0], [71.008698, 24.0], [71.012398, 492.0], [72.991501, 60.0], [73.027802, 31.0], [75.007301, 634.0], [83.012398, 32.0], [85.028099, 125.0], [87.007401, 136.0], [87.137398, 19.0], [89.023003, 999.0], [91.795998, 18.0], [91.8013, 28.0], [95.0121, 18.0], [99.007004, 50.0], [101.017097, 28.0], [101.023102, 409.0], [102.268799, 15.0], [102.281303, 16.0], [105.114601, 16.0], [113.022903, 230.0], [114.054703, 23.0], [116.033798, 89.0], [117.017998, 192.0], [117.037498, 31.0], [119.033699, 272.0], [121.490097, 16.0], [121.525497, 18.0], [121.721298, 16.0], [129.018005, 54.0], [131.033493, 25.0], [135.028198, 31.0], [147.028595, 59.0], [147.249802, 16.0], [147.289505, 19.0], [149.044205, 28.0], [165.039993, 18.0], [171.384796, 15.0], [177.0392, 36.0], [178.903, 15.0], [179.054596, 25.0], [181.507507, 17.0], [181.796997, 16.0], [186.743896, 16.0], [237.061096, 27.0], [297.047485, 34.0], [297.082214, 969.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzophenone-4 (delta mass: 308.0346 Da; putative annotation: N/A; putative formula: C8H13N4O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_E4_604:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325552", "EXTRACTSCAN": "4013", "SCANS": "4013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1019000000-8d06365598b80686e7c1"}, "peaks": [[79.956703, 113.0], [80.9645, 14.0], [182.037292, 15.0], [183.044693, 18.0], [211.039703, 74.0], [227.070801, 40.0], [228.042999, 22.0], [228.980606, 12.0], [290.996796, 17.0], [307.028015, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 46.0636 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H10:scan:1181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325553", "EXTRACTSCAN": "4014", "SCANS": "4014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-1922000000-d458a12e26d993e189c6"}, "peaks": [[52.1143, 78.0], [59.013302, 226.0], [77.159203, 84.0], [97.327003, 75.0], [109.5765, 77.0], [121.0298, 165.0], [125.097198, 159.0], [145.087494, 152.0], [149.060898, 999.0], [157.087402, 156.0], [163.076401, 120.0], [169.087799, 126.0], [171.102997, 231.0], [187.097702, 518.0], [201.1138, 282.0], [207.102707, 86.0], [217.107697, 229.0], [225.113297, 152.0], [259.420898, 91.0], [313.145386, 383.0], [339.30191, 84.0], [359.078094, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 260.0287 Da; putative annotation: N/A; putative formula: C11H9N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_H1-H12_NEG:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325554", "EXTRACTSCAN": "4015", "SCANS": "4015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-5290000000-447ffe8e0feae31207e2"}, "peaks": [[63.811699, 23.0], [66.376701, 19.0], [72.458504, 21.0], [73.687103, 17.0], [78.958603, 448.0], [96.932404, 19.0], [96.960098, 36.0], [96.969101, 493.0], [104.321999, 19.0], [106.802902, 26.0], [125.460899, 20.0], [136.022995, 17.0], [138.970795, 34.0], [138.979599, 196.0], [152.162598, 22.0], [173.522507, 109.0], [198.992401, 127.0], [199.995804, 34.0], [200.988403, 20.0], [241.0112, 640.0], [242.015793, 29.0], [258.029999, 113.0], [258.906189, 18.0], [259.021515, 999.0], [260.026886, 93.0], [276.064301, 19.0], [342.673004, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 286.0687 Da; putative annotation: N/A; putative formula: C12H14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_G:scan:507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325555", "EXTRACTSCAN": "4016", "SCANS": "4016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-7d23fca2223860551023"}, "peaks": [[79.956802, 96.0], [80.964699, 119.0], [132.045593, 28.0], [212.002502, 999.0], [213.005096, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 302.9784 Da; putative annotation: N/A; putative formula: C13HN7O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ha:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325556", "EXTRACTSCAN": "4017", "SCANS": "4017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-46f154cb33245300d84d"}, "peaks": [[79.957001, 54.0], [80.964798, 88.0], [174.956406, 28.0], [212.002502, 999.0], [213.005798, 31.0], [446.993195, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-7-methoxyquinoline-3-carbaldehyde (delta mass: 16.0154 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_B:scan:3456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325557", "EXTRACTSCAN": "4018", "SCANS": "4018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-b438b9c4a06c21aeb918"}, "peaks": [[100.0392, 23.0], [101.042198, 24.0], [118.049599, 68.0], [119.0158, 87.0], [119.052902, 34.0], [173.956299, 12.0], [174.058502, 180.0], [192.069305, 152.0], [201.059906, 11.0], [202.053604, 999.0], [203.055695, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 280.1301 Da; putative annotation: N/A; putative formula: C12H12N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:8204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325558", "EXTRACTSCAN": "4019", "SCANS": "4019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-6fe06adc975dbf3565e5"}, "peaks": [[56.298599, 16.0], [59.0131, 454.0], [71.0131, 344.0], [85.028801, 33.0], [86.188004, 16.0], [89.021797, 19.0], [89.023903, 999.0], [89.026703, 37.0], [90.027397, 16.0], [91.914398, 56.0], [93.248299, 14.0], [97.650902, 14.0], [101.024002, 84.0], [113.0243, 127.0], [119.034698, 53.0], [127.076302, 46.0], [131.034698, 170.0], [132.038406, 16.0], [142.196396, 15.0], [149.045197, 249.0], [161.795395, 15.0], [163.409103, 16.0], [196.013199, 19.0], [205.123093, 31.0], [228.772293, 18.0], [233.118896, 24.0], [266.737213, 17.0], [336.045105, 17.0], [385.186401, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 291.1091 Da; putative annotation: N/A; putative formula: C12H9N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:5542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325559", "EXTRACTSCAN": "4020", "SCANS": "4020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910200000-15688c491049d5656bc2"}, "peaks": [[61.988701, 32.0], [71.014297, 66.0], [72.9935, 26.0], [85.030098, 305.0], [87.0093, 14.0], [89.025002, 21.0], [95.014503, 135.0], [96.9608, 37.0], [101.025002, 19.0], [101.981499, 20.0], [113.0252, 999.0], [115.004601, 56.0], [125.942101, 15.0], [129.020294, 15.0], [131.035995, 39.0], [133.015305, 62.0], [143.992599, 107.0], [155.992493, 10.0], [157.015594, 20.0], [157.971802, 36.0], [161.135101, 31.0], [175.017502, 15.0], [175.026199, 322.0], [193.037094, 27.0], [198.003693, 105.0], [205.124802, 18.0], [217.993698, 57.0], [260.004913, 198.0], [290.10321, 99.0], [381.1586, 206.0], [422.201599, 31.0], [465.308685, 10.0], [466.088898, 16.0], [466.136993, 310.0], [466.19519, 19.0], [466.256104, 27.0], [466.311798, 138.0], [466.365509, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325560", "EXTRACTSCAN": "4021", "SCANS": "4021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-699649aa1de7a437b0ee"}, "peaks": [[82.564003, 11.0], [87.006897, 26.0], [91.796501, 11.0], [93.033096, 23.0], [99.924202, 27.0], [116.070198, 25.0], [117.033203, 160.0], [130.085999, 14.0], [135.044098, 10.0], [144.043793, 22.0], [158.060394, 34.0], [159.044296, 30.0], [160.0392, 99.0], [184.949799, 19.0], [185.164795, 25.0], [186.055099, 999.0], [187.040894, 20.0], [187.058395, 44.0], [214.673996, 10.0], [229.156204, 26.0], [229.964996, 11.0], [230.044998, 38.0], [230.159897, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 58.0135 Da; putative annotation: N/A; putative formula: CH2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325561", "EXTRACTSCAN": "4022", "SCANS": "4022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900000000-7eaafe538bd30f869bde"}, "peaks": [[91.800201, 11.0], [117.033203, 18.0], [119.048798, 138.0], [121.027901, 12.0], [134.036102, 113.0], [135.043793, 659.0], [137.023102, 34.0], [145.028198, 237.0], [149.059601, 50.0], [163.038803, 49.0], [178.026093, 103.0], [179.033905, 999.0], [192.995499, 11.0], [193.0495, 54.0], [237.040497, 20.0], [237.076401, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 44.0294 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020311_21:scan:1531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325562", "EXTRACTSCAN": "4023", "SCANS": "4023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-b3e72f8bbcda59390123"}, "peaks": [[71.057297, 39.0], [97.065102, 16.0], [107.079201, 17.0], [109.065598, 21.0], [115.007004, 29.0], [123.040001, 44.0], [125.062798, 57.0], [140.977798, 102.0], [151.052505, 234.0], [166.999603, 13.0], [169.042801, 999.0], [177.071503, 16.0], [184.997604, 11.0], [213.040298, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Glu (delta mass: 504.1665 Da; putative annotation: N/A; putative formula: C22H32O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_GF_27:scan:5764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325563", "EXTRACTSCAN": "4024", "SCANS": "4024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-0890000000-71f218f7b10a697d046f"}, "peaks": [[96.007896, 86.0], [102.054802, 24.0], [113.034401, 424.0], [114.018501, 16.0], [128.034103, 569.0], [128.042206, 12.0], [128.056793, 10.0], [129.037598, 12.0], [146.044601, 246.0], [182.044601, 45.0], [199.071503, 26.0], [226.034393, 24.0], [242.077896, 15.0], [242.984299, 10.0], [243.061295, 999.0], [243.120804, 15.0], [244.064499, 42.0], [260.088196, 18.0], [261.072113, 281.0], [262.076691, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 271.9505 Da; putative annotation: N/A; putative formula: C5H9N2O3PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089767:B9AB:scan:2696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325564", "EXTRACTSCAN": "4025", "SCANS": "4025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0940000000-cf78cb7104842c073858"}, "peaks": [[57.033199, 11.0], [61.987099, 12.0], [84.989601, 27.0], [107.0495, 22.0], [112.9851, 999.0], [113.988403, 17.0], [121.028999, 81.0], [127.112297, 97.0], [134.036697, 209.0], [136.909103, 26.0], [147.008194, 10.0], [197.115295, 84.0], [205.159302, 17.0], [233.154297, 61.0], [277.144196, 677.0], [278.14859, 88.0], [293.304993, 10.0], [345.132111, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 226.0718 Da; putative annotation: N/A; putative formula: C6H15N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_159NEG:scan:3359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325565", "EXTRACTSCAN": "4026", "SCANS": "4026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2690000000-b4f5b72ddf97e17ec06a"}, "peaks": [[50.2892, 29.0], [51.8671, 28.0], [66.919998, 37.0], [75.791397, 32.0], [79.957802, 57.0], [80.965302, 92.0], [92.167, 31.0], [104.2528, 32.0], [107.570198, 30.0], [108.442001, 32.0], [129.9086, 33.0], [132.045593, 34.0], [138.964798, 30.0], [148.727707, 32.0], [148.757507, 30.0], [148.772797, 45.0], [148.779907, 68.0], [148.795502, 87.0], [148.803101, 69.0], [148.810898, 59.0], [154.970596, 30.0], [160.069504, 32.0], [166.419693, 30.0], [212.003906, 999.0], [420.307709, 36.0], [438.075897, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 272.0886 Da; putative annotation: N/A; putative formula: C6H17N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_20NEG:scan:5045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325566", "EXTRACTSCAN": "4027", "SCANS": "4027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-1950000000-65dd62b9d0b0ebaf2f84"}, "peaks": [[85.029503, 305.0], [86.032898, 70.0], [95.013901, 115.0], [96.017303, 32.0], [99.008797, 12.0], [101.024597, 29.0], [103.003601, 10.0], [113.024597, 874.0], [114.027901, 277.0], [115.003799, 25.0], [131.035202, 55.0], [132.038605, 18.0], [157.014496, 21.0], [175.025208, 280.0], [176.028503, 94.0], [180.082306, 20.0], [181.085693, 33.0], [182.0979, 358.0], [183.101303, 550.0], [224.072403, 31.0], [225.075699, 68.0], [226.087601, 12.0], [227.091705, 26.0], [270.078003, 427.0], [271.08139, 999.0], [447.114105, 21.0], [447.210297, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 177.0278 Da; putative annotation: N/A; putative formula: C5H7NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:2466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325567", "EXTRACTSCAN": "4028", "SCANS": "4028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-3931000000-8b94ea0a30d7b96c79c3"}, "peaks": [[51.137199, 49.0], [51.586601, 43.0], [58.028702, 59.0], [74.023598, 202.0], [75.991402, 47.0], [78.967102, 42.0], [79.763802, 54.0], [81.406403, 53.0], [87.055199, 95.0], [94.952103, 46.0], [96.853104, 46.0], [96.932404, 41.0], [99.055099, 209.0], [99.340897, 48.0], [106.155701, 46.0], [109.039497, 48.0], [113.2024, 60.0], [128.033997, 630.0], [132.2034, 46.0], [133.125595, 48.0], [139.599197, 50.0], [141.065704, 70.0], [143.044998, 999.0], [146.044693, 69.0], [148.241501, 49.0], [148.419098, 42.0], [153.066299, 55.0], [155.233093, 54.0], [160.006195, 234.0], [167.045395, 67.0], [170.031998, 50.0], [177.033401, 86.0], [179.044998, 185.0], [185.055893, 50.0], [209.818893, 45.0], [210.087601, 162.0], [222.1418, 62.0], [239.899704, 49.0], [254.077499, 212.0], [272.088593, 371.0], [288.065887, 88.0], [306.075592, 393.0], [318.451111, 50.0], [353.963989, 48.0], [365.490295, 48.0], [369.824493, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acetyl-L-threonine (delta mass: 171.0326 Da; putative annotation: N/A; putative formula: C3H5N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0183_3:scan:3881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325568", "EXTRACTSCAN": "4029", "SCANS": "4029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-a1d42e3b627a254ea3d3"}, "peaks": [[70.028503, 67.0], [72.044197, 31.0], [74.023499, 284.0], [98.023499, 75.0], [116.033997, 324.0], [142.997299, 13.0], [148.042496, 24.0], [156.092896, 11.0], [160.060501, 999.0], [161.063904, 24.0], [176.001602, 25.0], [287.068787, 10.0], [330.045288, 17.0], [331.094299, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 630.1974 Da; putative annotation: N/A; putative formula: C34H46O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "941.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:10253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325569", "EXTRACTSCAN": "4030", "SCANS": "4030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5958000000-9f3609d4ca78dc20a5b9"}, "peaks": [[55.984501, 34.0], [59.0131, 47.0], [66.362396, 37.0], [70.042801, 39.0], [71.013199, 52.0], [83.049797, 402.0], [89.023903, 57.0], [92.630402, 43.0], [95.749901, 45.0], [108.362, 42.0], [109.029099, 72.0], [109.502602, 40.0], [121.029297, 395.0], [125.024101, 79.0], [169.014099, 134.0], [189.091995, 479.0], [190.095703, 61.0], [193.925903, 50.0], [205.086807, 721.0], [206.090103, 67.0], [211.025497, 51.0], [223.584305, 51.0], [311.128601, 999.0], [312.132507, 234.0], [377.209808, 47.0], [460.836487, 45.0], [467.672089, 53.0], [525.078613, 58.0], [638.766174, 57.0], [693.979675, 53.0], [898.413879, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180503-03_C28H37NO8_Pentanedioic acid, 2-[(2R,2'R,6'R,8a'S)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)- (delta mass: 515.2842 Da; putative annotation: N/A; putative formula: C24H41N3O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1029.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_GA6_01_8405:scan:424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325570", "EXTRACTSCAN": "4031", "SCANS": "4031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000490000-d1fb69d765a3269d28fa"}, "peaks": [[217.072098, 12.0], [384.216888, 76.0], [410.232605, 19.0], [426.264099, 26.0], [452.243286, 66.0], [470.255188, 380.0], [471.259613, 33.0], [514.245178, 999.0], [515.247925, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100677 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz (delta mass: 226.0473 Da; putative annotation: N/A; putative formula: C6H18N2O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:2421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325571", "EXTRACTSCAN": "4032", "SCANS": "4032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-0496800000-1e7cca21c14c2e5fae8d"}, "peaks": [[83.013496, 13.0], [104.026497, 12.0], [107.013802, 30.0], [108.021896, 17.0], [109.029503, 22.0], [119.050102, 21.0], [121.029404, 25.0], [123.008499, 16.0], [133.029999, 13.0], [135.045395, 16.0], [147.009003, 16.0], [148.016403, 30.0], [149.024094, 23.0], [151.003601, 112.0], [161.0242, 20.0], [163.003799, 41.0], [163.039703, 51.0], [165.019897, 10.0], [178.998505, 45.0], [193.014404, 40.0], [207.029694, 56.0], [225.0401, 57.0], [226.026398, 16.0], [227.0345, 18.0], [243.029907, 87.0], [245.046402, 20.0], [254.022507, 28.0], [255.029907, 252.0], [271.024811, 507.0], [283.025208, 16.0], [300.027496, 565.0], [301.0354, 178.0], [463.088196, 999.0], [646.874512, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 175.1206 Da; putative annotation: N/A; putative formula: C8H17NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S5-0803-NEG:scan:2107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325572", "EXTRACTSCAN": "4033", "SCANS": "4033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3390000000-990431c1816feab0d5ea"}, "peaks": [[78.959702, 226.0], [88.034302, 120.0], [96.970596, 235.0], [111.022797, 34.0], [128.033798, 172.0], [138.980896, 113.0], [146.043304, 19.0], [174.038803, 191.0], [210.999207, 289.0], [229.011093, 999.0], [239.073303, 25.0], [257.077911, 77.0], [386.117615, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 251.9426 Da; putative annotation: N/A; putative formula: C5H5N2O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_C:scan:2453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325573", "EXTRACTSCAN": "4034", "SCANS": "4034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-740099de49e0227268de"}, "peaks": [[59.012402, 36.0], [70.028297, 40.0], [72.546799, 36.0], [74.023201, 178.0], [84.044098, 49.0], [98.0233, 16.0], [104.034103, 37.0], [116.033997, 229.0], [116.927299, 18.0], [119.016098, 14.0], [146.0448, 999.0], [200.643799, 12.0], [232.925095, 48.0], [398.259888, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5'-monophosphate (delta mass: 149.0104 Da; putative annotation: N/A; putative formula: CH4N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:1637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325574", "EXTRACTSCAN": "4035", "SCANS": "4035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9105000000-9f640445bfea6c057a2d"}, "peaks": [[55.5228, 34.0], [70.028297, 35.0], [72.902901, 37.0], [78.957497, 999.0], [80.782303, 38.0], [81.510803, 34.0], [86.508102, 32.0], [90.002403, 39.0], [93.362701, 43.0], [96.967903, 326.0], [97.081497, 37.0], [122.730904, 34.0], [124.005402, 62.0], [134.045593, 40.0], [135.029099, 66.0], [150.979095, 59.0], [210.999802, 100.0], [220.068802, 40.0], [312.532898, 35.0], [346.052612, 175.0], [347.036713, 692.0], [384.030487, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 235.2177 Da; putative annotation: N/A; putative formula: C13H25N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:5176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325575", "EXTRACTSCAN": "4036", "SCANS": "4036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090300000-eb57f9bd2a36b4b73c2c"}, "peaks": [[59.012402, 17.0], [79.955803, 101.0], [80.9636, 128.0], [132.043701, 20.0], [201.023499, 16.0], [212.000397, 999.0], [213.003494, 56.0], [267.158386, 14.0], [285.168701, 32.0], [446.98999, 46.0], [447.22049, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 196.074 Da; putative annotation: N/A; putative formula: C3H12N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097041_n:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325576", "EXTRACTSCAN": "4037", "SCANS": "4037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0900000000-080fed97c6b610d599e3"}, "peaks": [[57.0331, 46.0], [59.012199, 22.0], [74.9403, 21.0], [78.957603, 28.0], [81.408401, 21.0], [93.641296, 21.0], [121.028297, 41.0], [138.031204, 30.0], [149.022995, 30.0], [150.031296, 307.0], [151.039001, 54.0], [153.054794, 77.0], [165.054703, 999.0], [166.998596, 29.0], [180.042496, 56.0], [182.021301, 210.0], [195.065506, 370.0], [197.044907, 678.0], [234.399597, 22.0], [274.251587, 23.0], [275.798615, 22.0], [301.1091, 35.0], [305.188599, 21.0], [345.098114, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:5427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325577", "EXTRACTSCAN": "4038", "SCANS": "4038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4409000000-4f5bb9efad56fe6414a9"}, "peaks": [[52.623699, 11.0], [52.6604, 11.0], [53.068001, 12.0], [53.892601, 12.0], [56.498001, 12.0], [59.013199, 58.0], [67.166397, 14.0], [71.013298, 98.0], [79.8405, 14.0], [83.037697, 13.0], [89.024101, 202.0], [101.0243, 105.0], [113.024399, 63.0], [119.034897, 108.0], [125.024498, 19.0], [143.034195, 21.0], [149.0466, 21.0], [161.045395, 30.0], [175.533005, 20.0], [179.055893, 153.0], [214.099197, 19.0], [341.108612, 999.0], [413.094696, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 194.0583 Da; putative annotation: N/A; putative formula: C3H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_38_T10_NEG:scan:1665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325578", "EXTRACTSCAN": "4039", "SCANS": "4039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9800000000-a3d8235242dbd7d27048"}, "peaks": [[57.033798, 115.0], [57.034199, 120.0], [59.012798, 138.0], [59.013199, 196.0], [59.013599, 170.0], [71.0121, 162.0], [71.012703, 325.0], [71.013298, 491.0], [71.013802, 466.0], [71.014397, 293.0], [71.014999, 133.0], [72.991798, 118.0], [72.992401, 191.0], [72.992996, 205.0], [72.993599, 137.0], [75.008598, 131.0], [85.027397, 164.0], [85.028198, 372.0], [85.0289, 597.0], [85.029701, 635.0], [85.030403, 426.0], [85.031097, 219.0], [87.008003, 129.0], [87.008797, 154.0], [87.009598, 110.0], [93.034401, 115.0], [95.012703, 134.0], [95.013603, 199.0], [95.014503, 181.0], [95.015297, 112.0], [99.007698, 135.0], [99.008698, 176.0], [99.009598, 138.0], [113.021301, 240.0], [113.022499, 563.0], [113.023598, 913.0], [113.024696, 999.0], [113.025902, 681.0], [113.027, 357.0], [113.028198, 114.0], [121.028198, 176.0], [121.029404, 223.0], [121.030701, 169.0], [175.023895, 110.0], [175.026093, 115.0], [193.0457, 290.0], [193.048203, 491.0], [193.050797, 610.0], [193.053299, 455.0], [193.055893, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 488.1742 Da; putative annotation: N/A; putative formula: C18H32O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325579", "EXTRACTSCAN": "4040", "SCANS": "4040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-4900000000-6784c2de0666e92bfd49"}, "peaks": [[59.013599, 156.0], [71.013702, 139.0], [85.029198, 13.0], [87.0084, 30.0], [89.0243, 574.0], [101.0243, 138.0], [113.0243, 162.0], [119.034798, 157.0], [127.040604, 11.0], [131.034698, 35.0], [143.034805, 183.0], [149.045303, 29.0], [161.045303, 168.0], [163.061401, 18.0], [179.043503, 10.0], [179.055893, 999.0], [185.045105, 17.0], [203.056107, 11.0], [307.104492, 13.0], [545.553101, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid - 40.0 eV (delta mass: 35.9786 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:7570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325580", "EXTRACTSCAN": "4041", "SCANS": "4041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900000000-25a1a4836afead70d0f9"}, "peaks": [[95.050201, 67.0], [97.066704, 112.0], [123.083, 185.0], [125.097298, 999.0], [141.866302, 117.0], [143.104095, 52.0], [164.040894, 37.0], [169.077499, 19.0], [169.088593, 136.0], [169.861694, 82.0], [187.096802, 828.0], [193.010895, 20.0], [223.108704, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 98.1733 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325581", "EXTRACTSCAN": "4042", "SCANS": "4042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-3902300000-4a276fb1da2c02d7ca9b"}, "peaks": [[51.575199, 46.0], [59.013, 206.0], [61.450199, 43.0], [71.0131, 175.0], [73.028503, 59.0], [75.305, 53.0], [82.306297, 46.0], [83.0131, 88.0], [87.008102, 248.0], [89.023697, 261.0], [92.965401, 52.0], [101.023697, 131.0], [113.023804, 242.0], [115.075897, 760.0], [119.034401, 195.0], [121.7174, 52.0], [127.050697, 591.0], [128.034805, 126.0], [129.091507, 74.0], [143.0345, 99.0], [145.061401, 487.0], [161.045105, 94.0], [179.055695, 185.0], [223.606003, 51.0], [289.228607, 57.0], [323.098511, 144.0], [341.1091, 563.0], [360.926788, 46.0], [391.559387, 50.0], [412.744202, 48.0], [421.270294, 81.0], [427.724915, 47.0], [439.282288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 79.9412 Da; putative annotation: N/A; putative formula: H2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_58NEG:scan:4863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325582", "EXTRACTSCAN": "4043", "SCANS": "4043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0292-4309000000-f1a18108e45d970440b9"}, "peaks": [[51.300301, 18.0], [59.283901, 19.0], [61.9884, 661.0], [68.053596, 18.0], [79.957298, 59.0], [86.319, 20.0], [131.050598, 21.0], [146.939102, 31.0], [147.081802, 94.0], [148.766907, 24.0], [148.774506, 23.0], [148.783493, 38.0], [148.800095, 48.0], [148.807602, 32.0], [148.816605, 27.0], [149.061401, 162.0], [155.748199, 19.0], [163.077301, 31.0], [173.464096, 19.0], [174.956497, 28.0], [177.627502, 18.0], [213.311203, 19.0], [280.0466, 24.0], [295.141113, 78.0], [315.161499, 595.0], [332.105591, 28.0], [345.785187, 22.0], [388.864594, 23.0], [395.118896, 999.0], [395.193512, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 124.0794 Da; putative annotation: N/A; putative formula: C8H13O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060149:scan:5214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325583", "EXTRACTSCAN": "4044", "SCANS": "4044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-0900000000-e68c5bd5cee22f61e18b"}, "peaks": [[94.986, 38.0], [103.045403, 33.0], [112.991203, 727.0], [124.111504, 21.0], [129.067001, 15.0], [131.026093, 35.0], [141.143997, 82.0], [157.062698, 30.0], [168.1548, 10.0], [175.022003, 898.0], [187.1035, 20.0], [193.040604, 999.0], [236.221802, 10.0], [236.997299, 17.0], [239.126801, 11.0], [271.089905, 10.0], [273.116211, 30.0], [275.148804, 10.0], [285.167999, 11.0], [298.139099, 12.0], [299.276215, 12.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,6-DIHYDROXYBENZOIC ACID\"\" (delta mass: 21.4807 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:11604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325584", "EXTRACTSCAN": "4045", "SCANS": "4045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-255ff26c330948aeeb54"}, "peaks": [[57.034302, 13.0], [58.993801, 18.0], [59.014599, 97.0], [60.993401, 10.0], [65.039902, 79.0], [67.018303, 43.0], [68.9963, 37.0], [85.030502, 38.0], [91.017601, 59.0], [99.010101, 39.0], [109.029297, 456.0], [110.033501, 35.0], [110.577202, 13.0], [111.0811, 15.0], [114.979202, 20.0], [118.029503, 12.0], [121.0299, 21.0], [122.0382, 15.0], [123.006798, 12.0], [128.995804, 110.0], [130.0009, 23.0], [134.059204, 22.0], [134.576508, 14.0], [135.008606, 418.0], [135.026093, 15.0], [136.013596, 47.0], [136.0728, 21.0], [139.112396, 14.0], [141.091904, 12.0], [146.985504, 19.0], [150.031693, 61.0], [152.033493, 40.0], [152.529495, 43.0], [153.018799, 999.0], [154.022293, 163.0], [155.025696, 23.0], [157.121201, 55.0], [158.117493, 34.0], [160.055405, 18.0], [160.841293, 55.0], [161.055603, 10.0], [162.018295, 15.0], [162.8414, 37.0], [164.834198, 15.0], [166.032593, 79.0], [166.994003, 36.0], [168.031296, 21.0], [171.100296, 22.0], [171.139099, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 300.0838 Da; putative annotation: N/A; putative formula: C18H12N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50RM_BESC-448-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1022:scan:1296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325585", "EXTRACTSCAN": "4046", "SCANS": "4046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0970550000-359f6ff409381e7ac775"}, "peaks": [[109.029503, 87.0], [123.045197, 79.0], [125.024498, 546.0], [133.029495, 20.0], [137.024506, 167.0], [139.0401, 22.0], [149.024506, 48.0], [151.040207, 129.0], [161.024506, 217.0], [161.060898, 38.0], [162.032303, 24.0], [163.0401, 30.0], [164.011703, 37.0], [165.019394, 55.0], [175.040207, 111.0], [177.019394, 57.0], [179.035004, 47.0], [187.040207, 78.0], [188.048004, 32.0], [201.055801, 20.0], [202.078796, 107.0], [203.071503, 109.0], [205.014297, 27.0], [205.050705, 92.0], [215.035004, 27.0], [217.050598, 27.0], [221.082001, 30.0], [227.071396, 23.0], [229.050705, 50.0], [231.030106, 20.0], [243.029907, 38.0], [245.045502, 48.0], [245.082001, 138.0], [255.029999, 120.0], [256.037811, 86.0], [257.045593, 33.0], [269.045685, 27.0], [273.040588, 26.0], [281.045593, 53.0], [283.024811, 31.0], [285.040497, 47.0], [287.056305, 90.0], [289.071899, 288.0], [299.056091, 29.0], [339.087402, 60.0], [407.077301, 370.0], [425.087799, 671.0], [451.103485, 121.0], [559.124512, 22.0], [577.134705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 504.1269 Da; putative annotation: N/A; putative formula: C29H22N4OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SIR24c:scan:5484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325586", "EXTRACTSCAN": "4047", "SCANS": "4047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4490000000-bdc74e98ac803353de33"}, "peaks": [[57.033001, 27.0], [59.0121, 12.0], [71.012199, 18.0], [84.019997, 17.0], [85.027802, 392.0], [85.033203, 12.0], [92.189697, 11.0], [129.018005, 60.0], [133.012802, 12.0], [147.028305, 62.0], [165.039307, 40.0], [173.007797, 11.0], [179.054993, 58.0], [191.0186, 315.0], [191.036499, 11.0], [205.034393, 15.0], [209.029404, 999.0], [223.045502, 50.0], [327.075806, 18.0], [385.079712, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pesticide5_Sulfentrazone_C11H10Cl2F2N4O3S_N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide (delta mass: 407.9638 Da; putative annotation: N/A; putative formula: C15H9N2O6PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "792.938000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080604:Pesticide_Mix5_neg:scan:1345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325587", "EXTRACTSCAN": "4048", "SCANS": "4048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009000000-5321da7b8d2f2d34dd1b"}, "peaks": [[198.947693, 59.0], [225.958801, 20.0], [239.973999, 11.0], [305.989502, 60.0], [306.997406, 263.0], [334.979187, 20.0], [384.974915, 999.0], [386.972687, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00217 PE 40:7 (delta mass: 164.0005 Da; putative annotation: N/A; putative formula: C2H4N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "952.524000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:13084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325588", "EXTRACTSCAN": "4049", "SCANS": "4049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0394000300-7b4cdeabd77c842e627a"}, "peaks": [[75.735001, 15.0], [78.957497, 126.0], [110.2463, 10.0], [110.974503, 11.0], [121.028, 17.0], [121.100502, 12.0], [121.999397, 21.0], [135.115997, 11.0], [140.009995, 150.0], [141.015198, 252.0], [152.994095, 24.0], [177.163696, 17.0], [191.177094, 13.0], [196.035995, 89.0], [220.332397, 22.0], [229.193604, 56.0], [249.186493, 15.0], [281.246613, 999.0], [282.250092, 40.0], [283.240814, 345.0], [284.244995, 12.0], [327.231201, 762.0], [328.234711, 30.0], [409.229309, 10.0], [460.283508, 11.0], [478.292206, 97.0], [506.268707, 12.0], [561.480774, 10.0], [788.519409, 520.0], [789.520386, 51.0], [870.518005, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00212 PE 38:5 (delta mass: 81.9965 Da; putative annotation: N/A; putative formula: C4H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "846.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:12932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325589", "EXTRACTSCAN": "4050", "SCANS": "4050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-1179000100-2c4444eb4c7142a1756c"}, "peaks": [[59.012402, 49.0], [78.957497, 92.0], [121.999901, 12.0], [140.009903, 98.0], [152.994293, 12.0], [196.035995, 68.0], [205.194794, 19.0], [255.231598, 34.0], [259.241486, 77.0], [279.230896, 12.0], [281.246399, 658.0], [282.249298, 29.0], [283.262207, 18.0], [303.230804, 999.0], [304.234314, 30.0], [309.278503, 15.0], [329.246887, 42.0], [478.2901, 46.0], [764.519226, 210.0], [765.519104, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 286.0685 Da; putative annotation: N/A; putative formula: C12H14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:10743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325590", "EXTRACTSCAN": "4051", "SCANS": "4051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4935000000-2c913697d4383817181d"}, "peaks": [[51.370899, 49.0], [52.030102, 55.0], [53.0835, 53.0], [53.603401, 48.0], [54.3913, 65.0], [55.376499, 50.0], [59.0131, 56.0], [71.013199, 90.0], [71.567703, 53.0], [83.049797, 166.0], [86.853104, 56.0], [88.421997, 52.0], [91.913002, 85.0], [93.034103, 101.0], [99.0084, 72.0], [100.026398, 60.0], [112.985603, 199.0], [113.024498, 59.0], [116.080299, 78.0], [116.211998, 55.0], [121.029404, 217.0], [123.008499, 92.0], [137.0242, 999.0], [151.003494, 145.0], [169.014099, 97.0], [189.0923, 127.0], [197.187805, 59.0], [204.922104, 63.0], [205.086807, 459.0], [216.679703, 80.0], [261.1521, 67.0], [285.041504, 75.0], [311.129303, 234.0], [312.133209, 82.0], [321.382202, 65.0], [327.123413, 498.0], [327.319794, 70.0], [328.125885, 94.0], [331.269806, 58.0], [371.781097, 76.0], [388.8078, 67.0], [392.206299, 87.0], [440.094513, 70.0], [440.444305, 68.0], [563.632629, 68.0], [589.89093, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304839 Amygdalin (delta mass: 504.1652 Da; putative annotation: N/A; putative formula: C18H30N6O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "960.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_GA5_01_8202:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325591", "EXTRACTSCAN": "4052", "SCANS": "4052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0829600000-065835558bfccb692a3e"}, "peaks": [[71.014397, 15.0], [83.013702, 14.0], [85.029099, 28.0], [89.024696, 49.0], [99.007599, 15.0], [101.024002, 93.0], [113.0242, 108.0], [119.034302, 86.0], [125.023697, 88.0], [131.037003, 60.0], [143.034607, 73.0], [149.044601, 23.0], [161.044998, 157.0], [167.035904, 15.0], [175.041306, 17.0], [179.056198, 227.0], [188.055496, 27.0], [189.056503, 15.0], [203.051498, 16.0], [221.065994, 136.0], [222.067902, 12.0], [245.065002, 25.0], [263.075989, 107.0], [294.097687, 14.0], [305.091309, 11.0], [323.098389, 999.0], [324.1026, 86.0], [325.105408, 11.0], [456.151306, 661.0], [457.157501, 100.0], [458.158691, 14.0], [502.159088, 12.0], [805.985901, 22.0], [806.989319, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 476.2622 Da; putative annotation: N/A; putative formula: C23H40O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.495000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8495:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325592", "EXTRACTSCAN": "4053", "SCANS": "4053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0129000000-0dc72dd89be5cc3b072d"}, "peaks": [[107.080704, 19.0], [108.848396, 11.0], [139.111801, 16.0], [157.114304, 13.0], [171.101501, 117.0], [183.108093, 12.0], [183.138794, 12.0], [193.127502, 25.0], [209.1147, 10.0], [211.134293, 133.0], [229.146896, 102.0], [327.217102, 10.0], [329.234589, 999.0], [330.240204, 30.0], [489.79599, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 316.2309 Da; putative annotation: N/A; putative formula: C23H28N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:059_p1_30min_VM_UR_Claudia_r1_DDA_NEG:scan:975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325593", "EXTRACTSCAN": "4054", "SCANS": "4054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0954200000-e9e2fe0ff4fb13b6c049"}, "peaks": [[130.735794, 39.0], [133.988495, 37.0], [134.007294, 45.0], [134.032806, 51.0], [134.059494, 63.0], [134.069702, 45.0], [134.076599, 40.0], [134.093994, 47.0], [134.135696, 43.0], [142.8909, 68.0], [167.850906, 52.0], [171.0168, 38.0], [193.035004, 999.0], [199.082993, 63.0], [199.883301, 69.0], [200.172302, 60.0], [200.208298, 66.0], [200.222397, 40.0], [200.256607, 104.0], [200.290207, 73.0], [200.3181, 59.0], [200.3535, 51.0], [200.374695, 48.0], [200.400696, 60.0], [200.482803, 33.0], [207.221695, 58.0], [262.266907, 72.0], [270.151306, 93.0], [273.605804, 41.0], [281.390411, 29.0], [283.560211, 36.0], [283.852814, 98.0], [330.826508, 45.0], [331.02359, 36.0], [331.167694, 39.0], [341.29541, 37.0], [341.332611, 41.0], [341.393585, 245.0], [342.550995, 69.0], [352.852814, 101.0], [375.254211, 56.0], [384.152008, 40.0], [391.247589, 60.0], [409.221008, 65.0], [449.255188, 77.0], [458.180511, 32.0], [466.247101, 71.0], [475.047913, 65.0], [480.275696, 53.0], [491.263397, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 74.0002 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1014:scan:2577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325594", "EXTRACTSCAN": "4055", "SCANS": "4055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1930000000-a716d4ae8a3c01cdd78d"}, "peaks": [[50.428799, 11.0], [50.727699, 10.0], [61.663502, 11.0], [64.0187, 12.0], [69.033997, 13.0], [71.013298, 13.0], [78.960999, 15.0], [81.021896, 15.0], [82.029404, 177.0], [83.013603, 68.0], [84.045502, 16.0], [92.0504, 21.0], [94.029701, 52.0], [94.066002, 25.0], [96.045403, 101.0], [98.025101, 16.0], [107.037697, 56.0], [109.017303, 14.0], [110.024696, 226.0], [110.060997, 229.0], [118.8022, 13.0], [118.809998, 15.0], [120.045403, 205.0], [122.024803, 68.0], [122.061096, 979.0], [123.045502, 27.0], [126.437798, 12.0], [138.019608, 14.0], [138.056, 365.0], [139.027603, 127.0], [148.040405, 273.0], [166.050995, 589.0], [168.973694, 15.0], [182.045898, 114.0], [210.040695, 999.0], [217.729401, 13.0], [240.051193, 167.0], [240.458405, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Asparagine (delta mass: 274.1321 Da; putative annotation: N/A; putative formula: C15H18N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:56:scan:2872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325595", "EXTRACTSCAN": "4056", "SCANS": "4056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-992e93cf3a0aa8fff7c1"}, "peaks": [[70.0299, 56.0], [71.025398, 11.0], [72.009201, 13.0], [78.959396, 11.0], [95.025803, 80.0], [109.018303, 26.0], [111.021202, 43.0], [113.036903, 432.0], [114.020599, 295.0], [125.072701, 10.0], [126.905701, 73.0], [131.046494, 999.0], [186.090897, 41.0], [189.101501, 10.0], [273.124786, 82.0], [290.152008, 30.0], [405.178986, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 697.5858 Da; putative annotation: N/A; putative formula: C41H79NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:10612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325596", "EXTRACTSCAN": "4057", "SCANS": "4057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9302000100-3f5f57c9733f5b4a0e5a"}, "peaks": [[55.017601, 17.0], [57.033401, 17.0], [58.0047, 28.0], [59.012501, 999.0], [59.014999, 14.0], [69.533096, 64.0], [71.008499, 18.0], [71.012497, 562.0], [71.016602, 14.0], [72.044296, 13.0], [72.991699, 64.0], [73.028, 17.0], [78.957703, 20.0], [83.012398, 32.0], [85.028198, 86.0], [87.007401, 19.0], [87.404198, 12.0], [89.023102, 441.0], [95.012703, 35.0], [96.776802, 23.0], [101.023102, 324.0], [113.022903, 182.0], [119.033501, 245.0], [120.522301, 11.0], [131.033707, 22.0], [143.0336, 49.0], [149.044098, 32.0], [157.827393, 12.0], [161.044205, 46.0], [179.054993, 126.0], [197.250305, 12.0], [256.093994, 12.0], [279.267609, 13.0], [281.284607, 150.0], [327.289001, 59.0], [382.332397, 691.0], [382.38269, 26.0], [435.04361, 11.0], [496.115387, 12.0], [532.388428, 18.0], [606.546326, 32.0], [624.55719, 81.0], [786.486023, 13.0], [786.609619, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of naringenin CollisionEnergy:102040 (delta mass: 160.0371 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1040:scan:1755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325597", "EXTRACTSCAN": "4058", "SCANS": "4058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0970000000-902c6cd428aec72ef93d"}, "peaks": [[65.003197, 21.0], [83.013802, 17.0], [93.034599, 66.0], [107.013901, 132.0], [108.021698, 22.0], [119.050301, 423.0], [121.029503, 19.0], [125.024399, 19.0], [134.037399, 21.0], [136.016602, 17.0], [145.029495, 12.0], [151.003693, 565.0], [162.032394, 25.0], [164.011597, 30.0], [165.019302, 30.0], [167.035095, 22.0], [169.014297, 27.0], [173.497498, 26.0], [175.003799, 18.0], [177.019394, 59.0], [178.0271, 22.0], [202.078796, 166.0], [221.045593, 37.0], [222.049194, 10.0], [223.0513, 17.0], [271.025696, 16.0], [271.043304, 10.0], [271.047607, 10.0], [271.06131, 999.0], [313.072113, 17.0], [403.097412, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_09_T10_NEG:scan:1544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325598", "EXTRACTSCAN": "4059", "SCANS": "4059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0910000000-b23c08ce86098715c35f"}, "peaks": [[116.047401, 38.0], [116.048599, 93.0], [116.049797, 151.0], [116.051003, 173.0], [116.0522, 120.0], [116.053398, 63.0], [116.054497, 17.0], [122.058098, 19.0], [122.059402, 39.0], [122.0606, 58.0], [122.061897, 51.0], [122.063202, 31.0], [122.067001, 17.0], [122.068298, 31.0], [122.069603, 37.0], [122.0709, 28.0], [130.061096, 17.0], [130.0625, 72.0], [130.063904, 166.0], [130.065308, 268.0], [130.066696, 291.0], [130.0681, 196.0], [130.069504, 101.0], [130.070908, 29.0], [157.0495, 16.0], [157.051407, 34.0], [157.053207, 43.0], [157.055099, 33.0], [158.050903, 22.0], [158.052795, 26.0], [158.054703, 90.0], [158.056595, 329.0], [158.058502, 660.0], [158.060394, 999.0], [158.062302, 953.0], [158.064102, 602.0], [158.065994, 278.0], [158.067902, 80.0], [158.069794, 30.0], [158.071701, 24.0], [158.073593, 14.0], [161.045898, 14.0], [161.047806, 17.0], [202.043701, 44.0], [202.046402, 105.0], [202.049103, 172.0], [202.051895, 186.0], [202.054596, 126.0], [202.057297, 65.0], [202.059998, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381209-01_C34H36O11_5,6-Bis(benzoyloxy)-3,4a,10a-trihydroxy-4,7,11b-trimethyl-9-oxo-1,2,3,4,4a,5,6,6a,7,9,10a,11,11a,11b-tetradecahydrophenanthro[3,2-b]furan-4-carboxylic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_RA12_01_8262:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325599", "EXTRACTSCAN": "4060", "SCANS": "4060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0813193000-96b3560b62155228cf00"}, "peaks": [[121.028603, 999.0], [126.278801, 30.0], [139.085999, 28.0], [254.128601, 70.0], [269.15271, 115.0], [313.145599, 69.0], [331.150787, 246.0], [333.159912, 42.0], [391.201111, 40.0], [435.167114, 113.0], [467.2146, 49.0], [513.187683, 21.0], [513.22583, 31.0], [520.22583, 56.0], [556.908386, 60.0], [557.220886, 855.0], [558.234192, 69.0], [619.218384, 218.0], [641.215881, 23.0], [687.201172, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Malic acid (delta mass: 342.1142 Da; putative annotation: N/A; putative formula: C17H26OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325600", "EXTRACTSCAN": "4061", "SCANS": "4061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-0878991139d94d024dae"}, "peaks": [[71.013496, 164.0], [72.992996, 100.0], [87.008797, 23.0], [89.024399, 31.0], [115.003799, 394.0], [116.0065, 16.0], [133.014297, 999.0], [134.017502, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 88.0165 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090001:yeast_H2O_OTMS2_IDX_2_MminusHOnly:scan:938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325601", "EXTRACTSCAN": "4062", "SCANS": "4062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-df33218dadb64bb52006"}, "peaks": [[47.4879, 19.0], [57.7756, 18.0], [59.013802, 999.0], [63.408699, 20.0], [71.013802, 450.0], [77.847397, 21.0], [85.029503, 35.0], [87.008797, 234.0], [89.024498, 248.0], [93.105598, 21.0], [101.024399, 211.0], [106.873199, 21.0], [113.024498, 96.0], [115.003799, 196.0], [119.035004, 34.0], [133.014404, 457.0], [142.702698, 20.0], [145.759995, 22.0], [173.428406, 49.0], [224.044098, 21.0], [253.941299, 20.0], [267.072815, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MLS000877024 CollisionEnergy:102040 (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:9601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325602", "EXTRACTSCAN": "4063", "SCANS": "4063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0940000000-deb201b2c0efb7ad8ef7"}, "peaks": [[51.174801, 20.0], [52.579102, 16.0], [52.7724, 19.0], [62.683899, 18.0], [80.925697, 22.0], [82.8237, 20.0], [89.075203, 20.0], [107.013702, 57.0], [125.024498, 35.0], [131.743393, 24.0], [135.045105, 383.0], [136.048492, 49.0], [151.003494, 999.0], [152.007004, 76.0], [152.528702, 20.0], [159.689499, 22.0], [161.223099, 20.0], [169.014099, 29.0], [171.421494, 24.0], [188.378296, 23.0], [203.0858, 22.0], [227.077606, 32.0], [249.040405, 85.0], [250.267593, 24.0], [255.072296, 138.0], [261.005188, 26.0], [287.056, 536.0], [288.059601, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 46.8439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081163:pool_51_MSMS2neg:scan:100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325603", "EXTRACTSCAN": "4064", "SCANS": "4064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8900000000-2f9ada15f7ba12f6d7d1"}, "peaks": [[59.013199, 209.0], [59.013599, 310.0], [59.014, 289.0], [59.0145, 179.0], [66.724197, 135.0], [66.724701, 253.0], [66.725197, 369.0], [66.7257, 334.0], [66.726196, 202.0], [71.012604, 131.0], [71.013199, 228.0], [71.013802, 304.0], [71.014297, 247.0], [71.0149, 148.0], [89.022102, 188.0], [89.022903, 484.0], [89.023697, 807.0], [89.024498, 999.0], [89.025299, 749.0], [89.0261, 427.0], [89.026901, 126.0], [101.023399, 143.0], [101.024399, 163.0], [113.023201, 124.0], [113.024399, 169.0], [113.025497, 138.0], [119.033501, 176.0], [119.034698, 244.0], [119.035896, 203.0], [123.898804, 137.0], [123.9002, 276.0], [123.901497, 419.0], [123.902802, 403.0], [123.904099, 251.0], [141.908905, 247.0], [141.910507, 453.0], [141.912094, 636.0], [141.913696, 549.0], [141.915298, 333.0], [141.916901, 130.0], [144.907303, 184.0], [144.908997, 259.0], [144.910706, 220.0], [144.912292, 131.0], [158.977997, 180.0], [158.979904, 164.0], [179.054001, 197.0], [179.056305, 263.0], [179.058502, 211.0], [180.912903, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Desferrioxamine E (delta mass: 46.0083 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085352:std_mix_all_neg_2_1uM_ph2:scan:2515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325604", "EXTRACTSCAN": "4065", "SCANS": "4065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-2911010000-af54024710bc051b7613"}, "peaks": [[81.276001, 15.0], [82.028702, 38.0], [86.180298, 15.0], [98.023399, 593.0], [98.2024, 13.0], [99.007797, 24.0], [100.039001, 34.0], [125.426498, 14.0], [136.075806, 123.0], [137.1082, 14.0], [146.934799, 12.0], [153.1026, 105.0], [154.086502, 28.0], [155.118301, 174.0], [157.097107, 25.0], [161.070801, 45.0], [163.086899, 269.0], [163.100494, 17.0], [179.081894, 65.0], [181.097595, 999.0], [182.081299, 18.0], [183.113495, 52.0], [199.108307, 647.0], [214.3573, 15.0], [217.118896, 305.0], [237.123306, 25.0], [265.119385, 23.0], [399.225403, 416.0], [599.342102, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 146.0577 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:5261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325605", "EXTRACTSCAN": "4066", "SCANS": "4066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-8922000000-27a487b6d395e7006866"}, "peaks": [[52.688801, 13.0], [54.170399, 15.0], [59.013199, 24.0], [69.033897, 16.0], [69.4216, 13.0], [69.587898, 19.0], [71.013397, 112.0], [73.029198, 33.0], [85.029099, 197.0], [87.0084, 768.0], [92.456497, 19.0], [94.0205, 15.0], [95.013702, 35.0], [97.029297, 167.0], [103.040001, 135.0], [103.843498, 18.0], [113.0243, 85.0], [115.003601, 91.0], [132.020203, 16.0], [157.014206, 99.0], [175.024704, 999.0], [192.796906, 17.0], [194.257507, 17.0], [217.035095, 302.0], [243.930206, 18.0], [244.153305, 17.0], [244.592804, 25.0], [244.719406, 17.0], [244.939606, 17.0], [274.65741, 17.0], [281.721191, 20.0], [303.071899, 223.0], [319.64801, 22.0], [319.977814, 21.0], [321.080994, 31.0], [321.155792, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 727.5645 Da; putative annotation: N/A; putative formula: C39H77N5O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "906.621000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:13615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325606", "EXTRACTSCAN": "4067", "SCANS": "4067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9510000000-7b2c25a6b9141677b65e"}, "peaks": [[59.013599, 999.0], [66.852501, 169.0], [71.013603, 484.0], [85.029602, 199.0], [89.0242, 861.0], [89.627296, 194.0], [101.0242, 460.0], [113.024101, 209.0], [119.035301, 218.0], [139.663101, 178.0], [178.282593, 238.0], [179.056, 366.0], [217.665695, 198.0], [266.500488, 194.0], [378.908813, 187.0], [439.221588, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 228.1272 Da; putative annotation: N/A; putative formula: C12H21O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060070:scan:1422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325607", "EXTRACTSCAN": "4068", "SCANS": "4068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-1b04ce8d8b622cb9fff5"}, "peaks": [[113.024399, 17.0], [131.035095, 30.0], [131.442596, 14.0], [131.470901, 17.0], [131.475998, 27.0], [131.483002, 26.0], [131.497299, 16.0], [131.508499, 20.0], [131.513794, 13.0], [131.520096, 14.0], [163.015106, 11.0], [163.024506, 12.0], [175.024704, 23.0], [193.035004, 999.0], [214.610992, 10.0], [321.306885, 10.0], [403.161102, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 496.2514 Da; putative annotation: N/A; putative formula: C35H32N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B1_183:scan:1447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325608", "EXTRACTSCAN": "4069", "SCANS": "4069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06fr-9200002000-e718d4712c1696fb65a0"}, "peaks": [[51.015202, 245.0], [57.766602, 233.0], [59.013199, 999.0], [68.945297, 257.0], [71.013298, 572.0], [78.620499, 276.0], [86.406303, 276.0], [89.0243, 411.0], [90.421898, 245.0], [97.402199, 263.0], [101.024399, 315.0], [113.024597, 358.0], [179.056396, 366.0], [221.066101, 419.0], [315.916199, 329.0], [615.280212, 928.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 346.1654 Da; putative annotation: N/A; putative formula: C18H18N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325609", "EXTRACTSCAN": "4070", "SCANS": "4070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9411100000-806b9beecc77f49948c4"}, "peaks": [[50.560799, 213.0], [51.6021, 211.0], [59.014099, 548.0], [66.866203, 216.0], [68.436798, 229.0], [71.014198, 611.0], [73.0299, 290.0], [89.024902, 999.0], [99.009499, 282.0], [101.025101, 590.0], [113.024902, 234.0], [125.732498, 244.0], [149.046707, 446.0], [161.046799, 262.0], [219.189606, 221.0], [286.894287, 216.0], [347.173187, 487.0], [479.213989, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 681.632 Da; putative annotation: N/A; putative formula: C48H79N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1038.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:6401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325610", "EXTRACTSCAN": "4071", "SCANS": "4071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-d91c799779b49cf6d1d1"}, "peaks": [[51.1329, 16.0], [54.3083, 17.0], [65.392097, 18.0], [100.934097, 36.0], [103.6381, 16.0], [179.108505, 44.0], [245.156097, 34.0], [289.145508, 22.0], [306.082703, 17.0], [311.20401, 42.0], [313.218292, 83.0], [339.198303, 160.0], [357.208588, 999.0], [488.219086, 19.0], [586.838379, 20.0], [602.85907, 20.0], [887.249817, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin E1 (delta mass: 366.2423 Da; putative annotation: N/A; putative formula: C22H30N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325611", "EXTRACTSCAN": "4072", "SCANS": "4072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0159000000-5bd839ef3d9272270825"}, "peaks": [[78.918404, 21.0], [79.248901, 10.0], [80.916298, 27.0], [88.9701, 29.0], [90.985603, 24.0], [109.066002, 16.0], [113.097397, 25.0], [116.928703, 20.0], [126.905502, 35.0], [137.097305, 28.0], [177.128693, 13.0], [191.144196, 46.0], [203.110504, 23.0], [209.118698, 26.0], [219.175903, 30.0], [221.118805, 42.0], [223.134094, 40.0], [231.102798, 11.0], [235.134399, 313.0], [265.148285, 44.0], [273.222992, 222.0], [297.153198, 78.0], [299.201599, 11.0], [316.976898, 11.0], [317.007904, 14.0], [317.212708, 999.0], [335.224091, 202.0], [353.233887, 178.0], [383.245392, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 738.2 Da; putative annotation: N/A; putative formula: C25H42N2O21S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325612", "EXTRACTSCAN": "4073", "SCANS": "4073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-954676a30cc3b03b73b6"}, "peaks": [[50.952499, 23.0], [51.050701, 25.0], [52.655201, 24.0], [59.012402, 443.0], [62.501999, 25.0], [69.033096, 212.0], [71.012398, 303.0], [78.957298, 71.0], [87.007401, 30.0], [87.256401, 31.0], [89.0177, 56.0], [89.022903, 553.0], [95.048897, 450.0], [96.052002, 42.0], [97.027901, 33.0], [97.976601, 32.0], [101.023102, 272.0], [108.020103, 57.0], [109.028, 112.0], [111.107903, 29.0], [113.023003, 189.0], [119.033798, 253.0], [121.064598, 255.0], [125.0233, 99.0], [131.033493, 51.0], [132.024307, 27.0], [137.0233, 999.0], [143.033798, 91.0], [147.0802, 91.0], [161.045197, 147.0], [165.0186, 108.0], [166.7724, 32.0], [179.055206, 557.0], [221.066101, 144.0], [241.072601, 55.0], [385.094391, 172.0], [397.044189, 35.0], [623.102173, 36.0], [895.19989, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 492.1477 Da; putative annotation: N/A; putative formula: C26H28N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:1293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325613", "EXTRACTSCAN": "4074", "SCANS": "4074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0902000000-b39789847e4593b39ce7"}, "peaks": [[81.034103, 25.0], [83.013603, 21.0], [123.045197, 388.0], [125.024399, 51.0], [137.024506, 14.0], [151.003693, 15.0], [151.039795, 13.0], [163.039993, 14.0], [166.027206, 10.0], [167.034897, 999.0], [175.003693, 11.0], [179.034897, 11.0], [181.050705, 39.0], [191.035004, 224.0], [209.045502, 62.0], [221.045807, 19.0], [329.087891, 472.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100562 Guanosine (delta mass: 333.109 Da; putative annotation: N/A; putative formula: C12H20N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_A1:scan:990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325614", "EXTRACTSCAN": "4075", "SCANS": "4075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0910000000-d93aca642784a6277027"}, "peaks": [[58.029598, 14.0], [59.013599, 29.0], [96.045403, 17.0], [107.036499, 11.0], [108.020302, 36.0], [108.045403, 12.0], [126.031197, 16.0], [126.055702, 10.0], [128.035507, 14.0], [133.015701, 334.0], [138.056198, 50.0], [150.042297, 999.0], [168.066803, 15.0], [272.078613, 13.0], [282.084198, 202.0], [352.091797, 25.0], [555.167725, 53.0], [615.193176, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 182.0801 Da; putative annotation: N/A; putative formula: C7H10N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D115_NEG:scan:2172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325615", "EXTRACTSCAN": "4076", "SCANS": "4076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3907000000-ec3e32a3fd041b08c931"}, "peaks": [[71.013496, 13.0], [75.0084, 18.0], [85.029099, 213.0], [87.0084, 21.0], [89.024101, 11.0], [95.013496, 110.0], [99.008301, 89.0], [103.003197, 28.0], [107.037201, 11.0], [113.023903, 596.0], [115.003197, 14.0], [117.018799, 29.0], [129.018799, 30.0], [150.055496, 317.0], [157.013794, 15.0], [175.0242, 161.0], [326.087311, 999.0], [328.092804, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 166.096 Da; putative annotation: N/A; putative formula: C6H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D148_NEG:scan:2083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325616", "EXTRACTSCAN": "4077", "SCANS": "4077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3907000000-2ab60202fdefc1c6a04b"}, "peaks": [[54.513802, 13.0], [68.157097, 12.0], [75.008003, 34.0], [80.663696, 11.0], [85.026299, 11.0], [85.0289, 215.0], [89.023697, 14.0], [89.5364, 12.0], [95.013199, 118.0], [99.008102, 64.0], [103.002899, 24.0], [113.023804, 577.0], [115.002701, 22.0], [117.018402, 26.0], [129.018494, 51.0], [150.055206, 320.0], [157.013, 18.0], [160.855499, 12.0], [175.023895, 168.0], [194.906296, 12.0], [225.788895, 13.0], [278.908691, 13.0], [290.233185, 13.0], [326.0867, 999.0], [355.356415, 12.0], [357.323792, 13.0], [374.411285, 11.0], [417.718811, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 262.0013 Da; putative annotation: N/A; putative formula: C7H10N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325617", "EXTRACTSCAN": "4078", "SCANS": "4078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-5940000000-d915b2d10adf37f6f6b0"}, "peaks": [[54.959702, 18.0], [63.852402, 20.0], [79.957603, 763.0], [82.674698, 23.0], [93.324303, 22.0], [94.981499, 145.0], [99.926399, 27.0], [106.043297, 379.0], [108.022499, 117.0], [110.031403, 27.0], [115.703102, 21.0], [136.077698, 999.0], [137.0811, 123.0], [137.523193, 22.0], [138.033005, 44.0], [156.004303, 21.0], [216.034195, 777.0], [217.0392, 41.0], [231.104095, 22.0], [271.704193, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 358.1128 Da; putative annotation: N/A; putative formula: C13H18N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:1183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325618", "EXTRACTSCAN": "4079", "SCANS": "4079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2920000000-e7cb7159d1261420e94e"}, "peaks": [[54.590401, 19.0], [62.6255, 22.0], [69.5504, 23.0], [70.763901, 23.0], [89.0243, 28.0], [91.863403, 33.0], [91.868797, 77.0], [92.025398, 122.0], [94.471199, 24.0], [99.036102, 24.0], [126.030998, 133.0], [128.393997, 26.0], [135.020996, 35.0], [135.031403, 999.0], [135.041199, 50.0], [136.035706, 38.0], [202.504593, 27.0], [267.074188, 337.0], [603.771423, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Allantoic acid (delta mass: 198.037 Da; putative annotation: N/A; putative formula: C5H10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA13_B_Bradyrhizobium_URHA0013______Run64:scan:4170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325619", "EXTRACTSCAN": "4080", "SCANS": "4080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-acdf43afd16f1d454252"}, "peaks": [[58.659302, 13.0], [62.957001, 15.0], [64.412498, 14.0], [64.6688, 13.0], [72.007599, 68.0], [79.736397, 13.0], [89.034203, 322.0], [91.085403, 16.0], [96.793098, 15.0], [105.091103, 14.0], [115.013603, 30.0], [132.040207, 999.0], [149.156998, 16.0], [151.166306, 18.0], [155.046707, 15.0], [158.819794, 14.0], [175.046204, 435.0], [240.037506, 15.0], [313.050903, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 129.0429 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_delta_20_metabolomics_neg:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325620", "EXTRACTSCAN": "4081", "SCANS": "4081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-e019b022554560b31121"}, "peaks": [[54.251499, 14.0], [64.649803, 14.0], [70.028801, 15.0], [99.924698, 23.0], [127.050003, 28.0], [128.034302, 999.0], [128.043503, 19.0], [130.086395, 315.0], [130.562698, 14.0], [183.473801, 18.0], [197.128998, 78.0], [214.310501, 15.0], [221.819107, 40.0], [223.108704, 32.0], [235.0056, 15.0], [241.119293, 205.0], [259.129089, 66.0], [352.151093, 20.0], [388.174286, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 511.3879 Da; putative annotation: N/A; putative formula: C30H57NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097026_n:scan:2360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325621", "EXTRACTSCAN": "4082", "SCANS": "4082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q3c-9520101000-80ac5f45d141ed5dd128"}, "peaks": [[52.3946, 138.0], [58.7579, 143.0], [59.012402, 999.0], [59.345299, 147.0], [60.063499, 161.0], [67.565697, 148.0], [68.188797, 148.0], [69.702103, 157.0], [70.278, 146.0], [71.012299, 500.0], [89.0233, 895.0], [91.813202, 171.0], [93.033203, 219.0], [101.022903, 410.0], [103.841698, 174.0], [113.022903, 292.0], [119.033302, 564.0], [125.095596, 495.0], [179.054794, 236.0], [191.565506, 213.0], [201.113007, 391.0], [281.250214, 531.0], [430.143311, 195.0], [464.376007, 308.0], [574.872375, 214.0], [644.44043, 552.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 523.4248 Da; putative annotation: N/A; putative formula: C32H53N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.481000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098480_n:scan:2756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325622", "EXTRACTSCAN": "4083", "SCANS": "4083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9701000100-132612a6776d268cb373"}, "peaks": [[51.770199, 129.0], [59.012402, 781.0], [61.514099, 114.0], [67.281197, 118.0], [71.012299, 582.0], [89.023003, 999.0], [101.023003, 639.0], [104.753998, 151.0], [112.983704, 192.0], [113.023102, 229.0], [119.033798, 379.0], [140.071106, 133.0], [144.229401, 134.0], [161.410004, 134.0], [184.061203, 226.0], [261.785889, 172.0], [357.315186, 130.0], [383.35199, 164.0], [385.118591, 148.0], [409.706787, 143.0], [522.416626, 218.0], [702.486511, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 250.158 Da; putative annotation: N/A; putative formula: C16H18N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:10786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325623", "EXTRACTSCAN": "4084", "SCANS": "4084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6902700000-bb5cbff6e99adb658945"}, "peaks": [[59.016102, 471.0], [71.012497, 259.0], [85.031898, 243.0], [89.026001, 558.0], [101.022202, 88.0], [101.0271, 286.0], [113.029099, 140.0], [119.033798, 643.0], [143.034805, 419.0], [149.050903, 241.0], [161.048203, 278.0], [231.136902, 133.0], [329.245789, 318.0], [341.190613, 243.0], [429.164001, 409.0], [429.189301, 91.0], [429.213287, 999.0], [429.279297, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 149.0478 Da; putative annotation: N/A; putative formula: C8H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325624", "EXTRACTSCAN": "4085", "SCANS": "4085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0409000000-0865171f50934aaffd85"}, "peaks": [[89.025597, 28.0], [119.034203, 35.0], [143.040695, 21.0], [147.065796, 14.0], [148.043701, 167.0], [148.063095, 53.0], [149.047195, 87.0], [161.046097, 28.0], [179.056702, 175.0], [311.085114, 41.0], [341.110199, 999.0], [342.114899, 78.0], [490.169006, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 311.1048 Da; putative annotation: N/A; putative formula: C11H23NO5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325625", "EXTRACTSCAN": "4086", "SCANS": "4086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000e-5902000000-21896cd75785315fa201"}, "peaks": [[59.019001, 416.0], [68.052498, 64.0], [71.018097, 195.0], [83.013, 35.0], [85.0317, 214.0], [89.025703, 820.0], [101.025703, 39.0], [101.031601, 117.0], [113.024696, 123.0], [119.035896, 400.0], [131.045502, 133.0], [148.038101, 517.0], [148.049194, 188.0], [148.060104, 400.0], [149.045898, 801.0], [179.054398, 414.0], [341.106293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307986 Secoisolariciresinol (delta mass: 60.0207 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-2-E189_IR002_254:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325626", "EXTRACTSCAN": "4087", "SCANS": "4087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1509000000-b3ebbe6d04199c8f7552"}, "peaks": [[59.0121, 172.0], [72.991302, 20.0], [93.033302, 11.0], [109.027802, 42.0], [121.027901, 54.0], [122.035797, 99.0], [135.043701, 19.0], [147.043594, 48.0], [151.037796, 11.0], [161.059799, 10.0], [165.054398, 281.0], [179.070206, 78.0], [346.141113, 12.0], [361.165192, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325627", "EXTRACTSCAN": "4088", "SCANS": "4088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-9a662e161ba18a78a4a8"}, "peaks": [[133.028198, 19.0], [134.035995, 26.0], [137.023102, 41.0], [161.023193, 88.0], [178.026505, 16.0], [193.049698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.266 Da; putative annotation: N/A; putative formula: C17H36N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:7478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325628", "EXTRACTSCAN": "4089", "SCANS": "4089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-9420000000-bfc3d57438ab47e7a3ae"}, "peaks": [[58.632999, 140.0], [59.012299, 319.0], [71.012299, 633.0], [76.327698, 212.0], [89.022797, 999.0], [92.219498, 211.0], [93.055801, 188.0], [101.022697, 409.0], [113.022301, 217.0], [119.033203, 354.0], [127.004997, 176.0], [127.477097, 170.0], [223.631195, 195.0], [283.260406, 650.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 250.1577 Da; putative annotation: N/A; putative formula: C16H18N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:5100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325629", "EXTRACTSCAN": "4090", "SCANS": "4090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-4930400000-0c25d581c83bfded435d"}, "peaks": [[71.013901, 68.0], [72.794601, 19.0], [72.993103, 53.0], [73.029701, 22.0], [75.009102, 95.0], [85.0299, 365.0], [87.008904, 55.0], [89.024498, 24.0], [95.014397, 174.0], [96.960403, 57.0], [99.009003, 78.0], [101.024696, 32.0], [103.003899, 46.0], [112.177101, 19.0], [113.025002, 999.0], [115.004204, 21.0], [117.019897, 30.0], [123.304802, 20.0], [125.061096, 21.0], [129.019699, 24.0], [131.035507, 38.0], [133.014893, 26.0], [148.772507, 25.0], [148.781906, 30.0], [148.802597, 30.0], [148.812897, 22.0], [157.014801, 34.0], [162.414597, 20.0], [173.098206, 20.0], [175.025803, 264.0], [191.1091, 210.0], [193.036896, 187.0], [205.124405, 46.0], [219.140594, 108.0], [219.647293, 18.0], [221.080597, 33.0], [231.140305, 35.0], [249.1138, 150.0], [249.151505, 158.0], [254.982697, 29.0], [263.130707, 122.0], [298.985901, 19.0], [302.019501, 19.0], [321.207092, 20.0], [349.204712, 168.0], [367.143188, 22.0], [407.174408, 49.0], [425.115204, 93.0], [425.14801, 115.0], [425.184296, 903.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 707.6431 Da; putative annotation: N/A; putative formula: C44H85NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "886.699000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:7793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325630", "EXTRACTSCAN": "4091", "SCANS": "4091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-8900301010-9c328b0032e109f59db2"}, "peaks": [[59.013802, 826.0], [63.792301, 174.0], [71.013901, 538.0], [89.024597, 999.0], [92.989197, 154.0], [100.933899, 612.0], [101.024803, 633.0], [113.0252, 163.0], [116.928497, 372.0], [119.035202, 409.0], [166.7388, 149.0], [178.295502, 168.0], [179.056305, 202.0], [188.998596, 152.0], [253.216797, 272.0], [365.378204, 217.0], [409.776215, 175.0], [466.426208, 857.0], [478.636597, 172.0], [645.687927, 183.0], [678.60553, 175.0], [840.641479, 214.0], [860.552979, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 169.0747 Da; putative annotation: N/A; putative formula: C9H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1G:scan:489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325631", "EXTRACTSCAN": "4092", "SCANS": "4092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-6711884cc827c0575525"}, "peaks": [[107.037598, 19.0], [108.045197, 42.0], [116.971802, 18.0], [121.052902, 33.0], [122.060799, 239.0], [135.031906, 15.0], [138.055695, 89.0], [141.016205, 16.0], [150.055695, 632.0], [166.050705, 204.0], [168.066299, 999.0], [168.078903, 16.0], [173.457001, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Centrolobol (delta mass: 79.9593 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF64_NEG:scan:307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325632", "EXTRACTSCAN": "4093", "SCANS": "4093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1079000000-a98fb9add94fb991aee7"}, "peaks": [[79.957001, 140.0], [80.964798, 16.0], [96.959702, 18.0], [121.065498, 27.0], [177.091507, 37.0], [191.107407, 21.0], [281.247986, 116.0], [283.264099, 117.0], [299.16449, 651.0], [379.121185, 999.0], [379.192413, 21.0], [379.356689, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 18.9948 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "154.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_75_tech2-neg:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325633", "EXTRACTSCAN": "4094", "SCANS": "4094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-0900000000-b29a46f0cf4851be29f6"}, "peaks": [[60.029099, 22.0], [61.191101, 17.0], [65.135101, 28.0], [79.019798, 65.0], [82.040802, 121.0], [83.1082, 20.0], [86.173698, 14.0], [88.063202, 28.0], [97.1595, 14.0], [105.077003, 62.0], [106.167999, 127.0], [107.238998, 39.0], [108.9963, 526.0], [110.028503, 999.0], [111.004303, 235.0], [112.0783, 83.0], [122.8899, 21.0], [124.020699, 262.0], [125.032898, 110.0], [126.016602, 424.0], [127.028099, 12.0], [130.082901, 29.0], [131.0047, 26.0], [132.430893, 725.0], [133.846207, 208.0], [135.028595, 340.0], [136.071503, 63.0], [137.034302, 133.0], [137.957596, 35.0], [138.998001, 22.0], [144.514694, 125.0], [145.563599, 97.0], [153.891602, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 434.1181 Da; putative annotation: N/A; putative formula: C17H26N2O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096999_n:scan:882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325634", "EXTRACTSCAN": "4095", "SCANS": "4095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9802200000-1cfb311d34af18d9c032"}, "peaks": [[54.498901, 156.0], [55.855701, 157.0], [59.012501, 999.0], [70.562401, 177.0], [71.012199, 366.0], [87.007202, 284.0], [88.525101, 165.0], [89.023003, 539.0], [101.022697, 229.0], [103.759804, 185.0], [113.023598, 296.0], [121.898598, 220.0], [123.007301, 250.0], [128.788605, 184.0], [138.030899, 209.0], [154.541901, 192.0], [162.861404, 200.0], [165.273895, 247.0], [167.034195, 389.0], [197.0457, 211.0], [201.815094, 268.0], [311.078796, 666.0], [451.124603, 794.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 462.3303 Da; putative annotation: N/A; putative formula: C23H46N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098467_n:scan:2224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325635", "EXTRACTSCAN": "4096", "SCANS": "4096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-5911000000-477db6cf9d8697289299"}, "peaks": [[59.012402, 774.0], [61.916302, 130.0], [64.333099, 109.0], [67.880699, 111.0], [68.7425, 147.0], [71.012199, 380.0], [87.007202, 118.0], [89.022903, 999.0], [101.023003, 464.0], [107.672203, 134.0], [111.080299, 700.0], [113.023399, 189.0], [119.033699, 321.0], [125.095802, 701.0], [171.102402, 535.0], [173.081299, 362.0], [179.054901, 411.0], [187.096603, 673.0], [209.117599, 222.0], [241.180496, 130.0], [270.747406, 132.0], [295.227997, 175.0], [309.201385, 122.0], [329.236298, 212.0], [359.690704, 134.0], [377.786499, 138.0], [386.828491, 155.0], [462.266815, 140.0], [534.410706, 170.0], [542.682983, 184.0], [641.403381, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 72.0206 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E1_NEG:scan:1279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325636", "EXTRACTSCAN": "4097", "SCANS": "4097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9130000000-252dbb8189b77361f838"}, "peaks": [[57.033298, 12.0], [58.004601, 20.0], [59.012501, 999.0], [71.012497, 608.0], [71.016602, 10.0], [72.991699, 39.0], [85.028198, 41.0], [89.023003, 424.0], [101.023003, 83.0], [113.023003, 61.0], [131.0336, 52.0], [149.044098, 56.0], [251.076797, 859.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 648.211 Da; putative annotation: 3.alpha.,4.beta.,3.alpha.-Galactotetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_26_HILICneg:scan:14528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325637", "EXTRACTSCAN": "4098", "SCANS": "4098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l0-4934120100-a06a6802b38b3f0160ed"}, "peaks": [[70.997597, 132.0], [71.014099, 344.0], [73.029701, 225.0], [82.279602, 161.0], [89.024696, 366.0], [97.029701, 193.0], [101.024902, 557.0], [113.025299, 361.0], [119.035896, 294.0], [133.053406, 139.0], [143.035294, 204.0], [161.046204, 999.0], [179.056793, 484.0], [197.567307, 123.0], [221.067093, 840.0], [281.090515, 217.0], [335.916595, 151.0], [341.110107, 518.0], [383.120514, 860.0], [425.127289, 222.0], [443.14621, 199.0], [503.16391, 176.0], [545.174194, 605.0], [587.186829, 250.0], [605.205688, 207.0], [707.218872, 536.0], [869.265686, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.0099 Da; putative annotation: Diglycolic acid; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_07:scan:5155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325638", "EXTRACTSCAN": "4099", "SCANS": "4099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kjr-9810000000-c562dc3ba270882b9827"}, "peaks": [[59.012199, 817.0], [71.012299, 925.0], [73.027802, 81.0], [89.022797, 990.0], [101.023102, 403.0], [113.023003, 293.0], [115.002602, 141.0], [119.033501, 100.0], [122.925598, 78.0], [133.012405, 999.0], [161.043503, 100.0], [179.054794, 521.0], [199.6987, 64.0], [201.566895, 121.0], [205.034698, 87.0], [205.266907, 67.0], [259.861298, 83.0], [295.069092, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 176.029 Da; putative annotation: GLUCURONIC ACID; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:9864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325639", "EXTRACTSCAN": "4100", "SCANS": "4100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4940000000-f90a9e3e6a9d9d1f6e5f"}, "peaks": [[53.003502, 11.0], [57.033001, 42.0], [59.012299, 306.0], [61.9865, 12.0], [71.012299, 110.0], [72.991501, 25.0], [75.007202, 85.0], [78.957397, 31.0], [85.027901, 451.0], [86.031998, 15.0], [87.007103, 40.0], [89.022797, 30.0], [95.0121, 171.0], [99.007004, 124.0], [101.022697, 13.0], [103.001999, 88.0], [103.270699, 12.0], [107.048798, 28.0], [110.974297, 19.0], [111.006302, 11.0], [113.022598, 999.0], [115.001602, 32.0], [117.017502, 53.0], [121.027702, 164.0], [125.041199, 16.0], [127.1008, 14.0], [127.111099, 213.0], [129.0177, 36.0], [134.035507, 530.0], [141.015198, 49.0], [147.007004, 52.0], [152.993607, 35.0], [157.013, 13.0], [171.099792, 20.0], [175.022903, 250.0], [189.997803, 10.0], [205.158005, 27.0], [209.077805, 60.0], [233.153793, 65.0], [277.142395, 949.0], [278.147705, 54.0], [289.105988, 15.0], [289.139404, 90.0], [452.979889, 17.0], [453.200287, 15.0], [453.263885, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid - 40.0 eV (delta mass: 296.2716 Da; putative annotation: N/A; putative formula: C19H36O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098376_n:scan:2274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325640", "EXTRACTSCAN": "4101", "SCANS": "4101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1229600000-c14ad943efa3e68c5e3c"}, "peaks": [[59.012299, 73.0], [61.057201, 51.0], [78.957603, 100.0], [88.243599, 51.0], [99.179604, 66.0], [131.159302, 62.0], [152.994598, 235.0], [153.017807, 316.0], [205.763702, 58.0], [221.620193, 63.0], [281.24881, 402.0], [333.280212, 200.0], [339.200897, 75.0], [343.300598, 172.0], [359.291504, 63.0], [361.312408, 224.0], [363.292206, 79.0], [381.246887, 847.0], [381.296387, 91.0], [382.180511, 63.0], [387.289215, 221.0], [405.295288, 333.0], [431.274689, 90.0], [431.325287, 79.0], [449.281891, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 73.9999 Da; putative annotation: N/A; putative formula: C2H2O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_63_st2a_FR_6h_5ul_ddms2:scan:1786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325641", "EXTRACTSCAN": "4102", "SCANS": "4102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0201-9500000000-2b163035798fc388e726"}, "peaks": [[50.494999, 105.0], [50.9818, 115.0], [52.211498, 118.0], [53.699799, 105.0], [57.033401, 286.0], [59.0126, 126.0], [62.973499, 93.0], [68.402298, 108.0], [71.012703, 723.0], [72.393898, 116.0], [72.991898, 321.0], [73.028297, 176.0], [75.007599, 188.0], [83.012703, 250.0], [84.820602, 113.0], [85.028297, 350.0], [86.285797, 108.0], [88.986801, 97.0], [95.715202, 100.0], [99.007599, 825.0], [104.028, 117.0], [109.572502, 131.0], [111.0075, 444.0], [112.986603, 233.0], [122.768402, 104.0], [124.845703, 111.0], [129.018005, 999.0], [129.827805, 105.0], [168.967606, 115.0], [169.715698, 138.0], [178.634995, 113.0], [226.199493, 109.0], [251.147705, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 236.0482 Da; putative annotation: N/A; putative formula: C8H8N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325642", "EXTRACTSCAN": "4103", "SCANS": "4103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4902100000-9d9042b2604cf6d7bd99"}, "peaks": [[57.034302, 11.0], [59.013599, 65.0], [71.013802, 74.0], [72.992996, 107.0], [73.029404, 124.0], [75.008598, 20.0], [79.957298, 31.0], [80.965103, 96.0], [85.029404, 213.0], [87.0084, 16.0], [89.0243, 62.0], [95.013702, 61.0], [99.008698, 32.0], [101.0243, 14.0], [103.003799, 42.0], [113.024399, 999.0], [115.0037, 55.0], [117.019402, 15.0], [129.019501, 24.0], [131.034805, 28.0], [133.014297, 121.0], [157.014099, 34.0], [175.024597, 292.0], [191.107697, 326.0], [193.035294, 102.0], [235.061203, 12.0], [235.095901, 61.0], [249.114899, 12.0], [262.120087, 34.0], [300.062988, 16.0], [308.127411, 15.0], [314.0784, 45.0], [315.085114, 39.0], [316.094391, 19.0], [329.1008, 296.0], [331.1185, 15.0], [396.048401, 29.0], [411.016693, 10.0], [411.074585, 342.0], [411.130707, 66.0], [411.197601, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 102.0316 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325643", "EXTRACTSCAN": "4104", "SCANS": "4104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hwi-5922000000-7f394c8f111ba883818b"}, "peaks": [[59.0135, 282.0], [69.087997, 19.0], [71.013702, 274.0], [73.029404, 115.0], [83.013603, 42.0], [84.374802, 19.0], [84.714203, 19.0], [85.029404, 62.0], [87.008598, 64.0], [89.0243, 999.0], [95.761497, 25.0], [97.029297, 99.0], [99.045303, 35.0], [101.0243, 728.0], [113.024498, 314.0], [115.039597, 38.0], [116.343201, 24.0], [119.034798, 546.0], [125.024498, 34.0], [131.034805, 87.0], [139.941193, 22.0], [143.035004, 199.0], [149.045593, 74.0], [161.045395, 562.0], [179.056, 716.0], [221.066406, 730.0], [236.388504, 21.0], [246.860107, 22.0], [263.077515, 75.0], [281.087311, 31.0], [336.124603, 26.0], [341.385101, 23.0], [372.213806, 27.0], [383.119385, 870.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 236.141 Da; putative annotation: N/A; putative formula: C14H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_10RF15467_NEG:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325644", "EXTRACTSCAN": "4105", "SCANS": "4105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-3911000000-89d0936bc54c41e260b7"}, "peaks": [[56.224602, 12.0], [59.012501, 169.0], [71.012497, 209.0], [87.007103, 23.0], [89.023003, 491.0], [101.016296, 23.0], [101.023003, 406.0], [113.023003, 160.0], [117.846603, 13.0], [119.033699, 266.0], [124.877098, 12.0], [125.023102, 19.0], [131.033493, 70.0], [143.033798, 116.0], [145.028, 24.0], [149.044098, 31.0], [161.044403, 211.0], [163.0383, 22.0], [173.045105, 17.0], [179.055099, 999.0], [193.048599, 18.0], [218.319504, 14.0], [221.045105, 25.0], [221.065994, 298.0], [223.059998, 14.0], [263.076904, 107.0], [265.99411, 13.0], [281.088287, 20.0], [323.098389, 53.0], [331.120605, 15.0], [341.109406, 201.0], [342.316101, 14.0], [375.656403, 13.0], [415.141205, 19.0], [426.114288, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Glu-Cys (delta mass: 428.296 Da; putative annotation: N/A; putative formula: C24H44O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325645", "EXTRACTSCAN": "4106", "SCANS": "4106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-0970001000-ed5e0d10725dc2d5c572"}, "peaks": [[53.3965, 15.0], [60.824001, 14.0], [61.4548, 16.0], [86.023399, 60.0], [102.984802, 18.0], [119.424698, 14.0], [120.011398, 208.0], [127.086899, 29.0], [128.034302, 720.0], [144.271606, 12.0], [153.065704, 45.0], [171.076904, 326.0], [179.045197, 12.0], [180.093201, 14.0], [197.055603, 15.0], [215.067398, 54.0], [231.044296, 103.0], [233.114304, 18.0], [249.055099, 999.0], [289.498108, 14.0], [327.218109, 34.0], [327.702698, 14.0], [340.887604, 13.0], [349.198914, 32.0], [417.296509, 16.0], [469.263794, 33.0], [631.312927, 21.0], [677.346924, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S,3R,4S,5R)-1,3,5-Trihydroxy-4-(((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 368.1119 Da; putative annotation: N/A; putative formula: C28H17O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325646", "EXTRACTSCAN": "4107", "SCANS": "4107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0904000000-9afb97d49df00b0d331c"}, "peaks": [[93.033302, 21.0], [96.998398, 11.0], [137.023102, 22.0], [155.034103, 28.0], [173.0448, 999.0], [191.055405, 118.0], [193.050201, 142.0], [367.10379, 655.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 514.2563 Da; putative annotation: N/A; putative formula: C29H38O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325647", "EXTRACTSCAN": "4108", "SCANS": "4108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02dr-8900000000-464bacba4e54abe8d7d2"}, "peaks": [[59.0126, 434.0], [67.875999, 190.0], [67.879997, 183.0], [71.012497, 384.0], [74.281502, 64.0], [89.023102, 798.0], [89.720901, 66.0], [93.587799, 56.0], [96.958801, 86.0], [96.968597, 81.0], [101.023201, 282.0], [113.023201, 285.0], [119.033798, 358.0], [131.033096, 60.0], [143.033798, 70.0], [159.151993, 58.0], [161.044296, 220.0], [179.040695, 122.0], [179.055099, 999.0], [193.050797, 83.0], [225.061707, 78.0], [253.664902, 62.0], [271.269714, 66.0], [272.980804, 65.0], [404.553192, 64.0], [467.245209, 109.0], [693.310913, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3-hydroxybenzoate (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091900:14494_19NAVY51_BLOOD_1_EDTA_neg_73:scan:1057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325648", "EXTRACTSCAN": "4109", "SCANS": "4109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-99a1abe2e6e7f5e5a527"}, "peaks": [[92.026703, 18.0], [93.034103, 80.0], [95.013603, 12.0], [108.021698, 14.0], [124.991501, 17.0], [136.016495, 72.0], [137.0242, 146.0], [165.055603, 999.0], [245.012695, 287.0], [245.139404, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385380-02!3-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 464.0923 Da; putative annotation: N/A; putative formula: C30H8N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C12_RC12_01_2989:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325649", "EXTRACTSCAN": "4110", "SCANS": "4110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0128009000-24312f63a52abbbe5699"}, "peaks": [[125.0233, 18.0], [151.008804, 26.0], [170.015594, 31.0], [178.998993, 70.0], [188.058701, 17.0], [193.008408, 18.0], [255.030807, 128.0], [271.026703, 105.0], [273.036713, 39.0], [298.487213, 28.0], [300.030304, 814.0], [301.036407, 186.0], [302.0513, 26.0], [399.015686, 32.0], [463.068115, 26.0], [463.104706, 35.0], [625.143188, 999.0], [625.778687, 31.0], [626.146729, 128.0], [627.161987, 11.0], [1085.278931, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranoside, 4-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutoxy)methyl]phenyl (delta mass: 966.3261 Da; putative annotation: N/A; putative formula: C52H50N6O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1395.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C9_GC9_01_3036:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325650", "EXTRACTSCAN": "4111", "SCANS": "4111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0210900000-ab2a745a5c8a94027cde"}, "peaks": [[99.043404, 67.0], [101.021896, 59.0], [123.042801, 14.0], [143.031799, 24.0], [161.043793, 155.0], [178.5923, 16.0], [221.065994, 91.0], [261.098907, 55.0], [263.104187, 12.0], [383.086792, 11.0], [429.140106, 999.0], [430.144104, 150.0], [431.14151, 22.0], [697.237671, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_97NEG:scan:2582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325651", "EXTRACTSCAN": "4112", "SCANS": "4112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-3904000000-d6040765cce39ddb8efe"}, "peaks": [[71.014099, 57.0], [72.993401, 11.0], [75.009003, 51.0], [85.0299, 368.0], [87.009201, 45.0], [89.024803, 23.0], [95.014397, 191.0], [99.0093, 137.0], [103.004204, 53.0], [107.0382, 37.0], [111.009201, 11.0], [113.025002, 933.0], [115.004204, 25.0], [117.019997, 53.0], [129.020004, 41.0], [150.057007, 750.0], [157.015305, 23.0], [175.025894, 247.0], [180.594498, 13.0], [308.0802, 14.0], [326.090515, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-aspartic acid (delta mass: 234.986 Da; putative annotation: N/A; putative formula: C4H9N5O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_27_HILICneg:scan:8226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325652", "EXTRACTSCAN": "4113", "SCANS": "4113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-a494f705712abb5ba872"}, "peaks": [[58.030102, 92.0], [59.013901, 45.0], [85.373199, 21.0], [88.040497, 280.0], [114.020599, 112.0], [115.004402, 52.0], [130.0513, 129.0], [156.031097, 37.0], [174.021896, 19.0], [174.041107, 999.0], [174.067001, 38.0], [196.023193, 26.0], [409.012207, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 54.011 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325653", "EXTRACTSCAN": "4114", "SCANS": "4114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9501000000-7a5beae9bd240db5af04"}, "peaks": [[59.012798, 734.0], [61.419899, 57.0], [61.987701, 90.0], [71.012802, 523.0], [78.958504, 70.0], [83.012802, 69.0], [85.028603, 108.0], [87.007797, 111.0], [89.023499, 999.0], [101.023499, 573.0], [113.023399, 330.0], [115.002502, 55.0], [119.033997, 445.0], [131.035095, 82.0], [143.034103, 65.0], [161.044907, 117.0], [179.055801, 135.0], [221.356995, 109.0], [235.081299, 116.0], [396.634003, 61.0], [397.135101, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 254.1267 Da; putative annotation: N/A; putative formula: C12H18N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325654", "EXTRACTSCAN": "4115", "SCANS": "4115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-5971000000-a7906ddd184a4a1b7974"}, "peaks": [[58.775902, 104.0], [59.012798, 421.0], [60.9062, 89.0], [67.071999, 93.0], [71.012802, 589.0], [73.061401, 85.0], [78.141197, 104.0], [87.007301, 128.0], [89.023697, 618.0], [101.023399, 577.0], [109.028297, 198.0], [113.023399, 426.0], [119.033699, 320.0], [125.022598, 207.0], [128.033997, 352.0], [131.033707, 122.0], [136.769196, 83.0], [142.771103, 92.0], [143.0336, 321.0], [161.044693, 712.0], [179.054596, 121.0], [203.054993, 132.0], [219.123703, 86.0], [221.065796, 300.0], [222.615204, 114.0], [225.087708, 999.0], [245.065598, 448.0], [249.541504, 106.0], [263.078094, 484.0], [271.081787, 293.0], [323.098206, 393.0], [397.248505, 126.0], [433.135712, 249.0], [434.27951, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 416.1308 Da; putative annotation: N/A; putative formula: C23H20N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325655", "EXTRACTSCAN": "4116", "SCANS": "4116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-7920000000-9b204e569ae9d92054c7"}, "peaks": [[54.393101, 105.0], [59.012798, 764.0], [60.565102, 134.0], [62.903301, 110.0], [65.092598, 124.0], [71.012802, 835.0], [73.028397, 237.0], [85.028397, 293.0], [86.706902, 127.0], [87.007698, 125.0], [89.0233, 999.0], [95.086403, 108.0], [96.721497, 108.0], [101.023399, 734.0], [101.720703, 135.0], [113.0233, 731.0], [119.033897, 248.0], [121.800201, 111.0], [125.0233, 298.0], [128.033997, 254.0], [131.034805, 628.0], [131.070404, 199.0], [140.832703, 129.0], [143.034103, 316.0], [149.0448, 266.0], [161.044693, 576.0], [179.055405, 241.0], [220.427399, 220.0], [221.066299, 317.0], [245.066498, 341.0], [263.076385, 487.0], [309.161713, 120.0], [323.0979, 419.0], [425.130188, 132.0], [433.132385, 153.0], [437.129089, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 412.1366 Da; putative annotation: N/A; putative formula: C17H20N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:4950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325656", "EXTRACTSCAN": "4117", "SCANS": "4117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9540000000-23f049e0224389d9bccd"}, "peaks": [[51.819302, 12.0], [53.791698, 10.0], [57.033901, 309.0], [58.005299, 42.0], [59.0103, 20.0], [59.013199, 284.0], [60.333401, 10.0], [63.506001, 12.0], [71.013397, 487.0], [72.9925, 64.0], [75.436699, 13.0], [83.013702, 15.0], [85.029099, 66.0], [87.0084, 30.0], [89.024101, 549.0], [95.013496, 41.0], [99.045097, 110.0], [100.552399, 11.0], [101.0243, 297.0], [101.580101, 13.0], [113.024399, 182.0], [118.269798, 11.0], [119.035004, 191.0], [123.045197, 36.0], [125.024597, 126.0], [143.035095, 24.0], [153.376602, 15.0], [161.045807, 35.0], [179.056107, 299.0], [244.882904, 12.0], [253.781998, 13.0], [285.097687, 999.0], [290.255402, 13.0], [297.920502, 13.0], [327.107788, 30.0], [591.193298, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 148.0368 Da; putative annotation: N/A; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325657", "EXTRACTSCAN": "4118", "SCANS": "4118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900200000-0bc817419816277cbf3b"}, "peaks": [[59.012798, 645.0], [62.642899, 52.0], [70.810898, 48.0], [71.012901, 270.0], [75.007797, 327.0], [85.028297, 63.0], [86.099297, 52.0], [87.007599, 379.0], [89.023399, 580.0], [97.028503, 65.0], [99.506302, 53.0], [101.023697, 213.0], [101.713997, 61.0], [105.018303, 320.0], [113.023804, 333.0], [119.034103, 122.0], [128.034103, 86.0], [129.018707, 99.0], [131.033798, 371.0], [141.018799, 102.0], [145.013199, 87.0], [146.045395, 237.0], [147.029007, 666.0], [147.048599, 88.0], [149.044693, 287.0], [159.1474, 52.0], [161.045395, 88.0], [174.076797, 160.0], [175.024704, 61.0], [175.080704, 51.0], [177.039307, 55.0], [179.055695, 241.0], [216.054901, 58.0], [221.066696, 159.0], [225.418503, 52.0], [309.605103, 59.0], [353.109802, 178.0], [375.151215, 73.0], [399.106689, 77.0], [453.127594, 97.0], [489.147003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325658", "EXTRACTSCAN": "4119", "SCANS": "4119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9621200000-99a081c0f9e1e705b86d"}, "peaks": [[50.407398, 102.0], [59.012901, 377.0], [61.987499, 108.0], [66.441498, 92.0], [71.012703, 224.0], [75.007797, 234.0], [87.007599, 228.0], [89.0233, 999.0], [91.580704, 105.0], [97.003601, 119.0], [97.028801, 121.0], [99.000801, 90.0], [101.0233, 209.0], [104.865898, 84.0], [113.023499, 253.0], [117.556702, 93.0], [119.034103, 182.0], [129.019104, 135.0], [131.034195, 144.0], [141.018799, 123.0], [143.034607, 233.0], [161.045197, 246.0], [179.055603, 237.0], [180.957001, 89.0], [221.067093, 177.0], [251.076904, 492.0], [283.400085, 102.0], [323.098114, 254.0], [339.091003, 199.0], [429.122803, 689.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 442.133 Da; putative annotation: N/A; putative formula: C30H14N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325659", "EXTRACTSCAN": "4120", "SCANS": "4120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0012-4911000000-8f73c66da103e7e6cac6"}, "peaks": [[59.012798, 291.0], [71.012802, 252.0], [73.028397, 167.0], [75.007401, 26.0], [85.028503, 126.0], [87.007599, 57.0], [89.016998, 22.0], [89.023399, 734.0], [89.028801, 13.0], [89.0298, 20.0], [99.007401, 13.0], [101.015999, 20.0], [101.023399, 381.0], [113.023399, 443.0], [113.0326, 16.0], [114.055, 140.0], [115.058197, 20.0], [116.927399, 16.0], [119.0336, 55.0], [128.034103, 17.0], [131.033997, 850.0], [131.043701, 17.0], [137.023407, 17.0], [143.033707, 16.0], [149.024994, 15.0], [149.044693, 999.0], [155.033798, 40.0], [156.623901, 12.0], [161.0448, 24.0], [174.077606, 13.0], [177.040298, 15.0], [186.076401, 13.0], [191.055405, 66.0], [203.055603, 89.0], [220.380402, 35.0], [221.065796, 48.0], [233.065704, 18.0], [242.689697, 13.0], [245.067703, 64.0], [263.077087, 228.0], [281.087402, 28.0], [305.900208, 15.0], [323.097107, 23.0], [335.097504, 39.0], [377.108795, 22.0], [395.119293, 344.0], [428.180389, 20.0], [467.140991, 58.0], [510.468201, 12.0], [591.178284, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 128.0472 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:2248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325660", "EXTRACTSCAN": "4121", "SCANS": "4121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9703000000-9546d09d8614f6d154f4"}, "peaks": [[59.012798, 477.0], [69.883102, 208.0], [71.012802, 331.0], [85.028, 320.0], [89.0233, 896.0], [92.730499, 237.0], [101.023598, 309.0], [109.342903, 241.0], [111.007401, 715.0], [113.022903, 246.0], [127.039001, 286.0], [127.920303, 275.0], [205.255096, 216.0], [307.101715, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 190.0237 Da; putative annotation: N/A; putative formula: C6H10N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_L:scan:601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325661", "EXTRACTSCAN": "4122", "SCANS": "4122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-067b74ecaed044db7cd3"}, "peaks": [[55.409698, 37.0], [59.0131, 73.0], [61.737701, 45.0], [65.205803, 39.0], [66.949203, 44.0], [67.819504, 42.0], [71.0131, 60.0], [85.028999, 215.0], [92.927696, 49.0], [95.013496, 107.0], [97.528503, 52.0], [101.403801, 48.0], [113.0242, 999.0], [121.029602, 364.0], [129.020004, 50.0], [133.014404, 88.0], [137.416702, 42.0], [142.625504, 44.0], [157.170395, 45.0], [164.927399, 87.0], [166.9245, 89.0], [173.436401, 51.0], [174.956299, 58.0], [175.024994, 354.0], [178.051605, 98.0], [246.010498, 53.0], [251.975403, 265.0], [256.075104, 48.0], [256.339813, 58.0], [297.061798, 101.0], [297.980194, 185.0], [320.226807, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 298.0681 Da; putative annotation: N/A; putative formula: C18H10N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325662", "EXTRACTSCAN": "4123", "SCANS": "4123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-13a620f509ff970fcae7"}, "peaks": [[79.956703, 100.0], [80.9646, 138.0], [132.045197, 28.0], [136.922607, 32.0], [212.002304, 999.0], [213.005707, 45.0], [267.959808, 45.0], [268.963104, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 236.0321 Da; putative annotation: N/A; putative formula: C11H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325663", "EXTRACTSCAN": "4124", "SCANS": "4124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l70-9510100000-b5f4a6978512ef9d0ce5"}, "peaks": [[55.018902, 69.0], [58.006001, 62.0], [59.013901, 916.0], [69.034599, 51.0], [71.014, 999.0], [72.993103, 155.0], [73.029701, 58.0], [73.033997, 34.0], [78.959, 48.0], [83.014198, 41.0], [85.029602, 112.0], [87.008797, 149.0], [89.024597, 782.0], [95.013702, 42.0], [97.029701, 55.0], [99.7939, 34.0], [101.024498, 691.0], [113.024399, 277.0], [119.034897, 327.0], [125.024399, 164.0], [131.035004, 62.0], [143.035294, 138.0], [149.046494, 74.0], [154.362396, 37.0], [161.045395, 134.0], [162.632004, 37.0], [179.050293, 272.0], [179.309097, 42.0], [217.5112, 47.0], [221.045898, 73.0], [235.057098, 175.0], [253.061005, 84.0], [255.094604, 38.0], [263.03949, 55.0], [304.819214, 68.0], [415.088013, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 152.0682 Da; putative annotation: N/A; putative formula: C2H4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:4829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325664", "EXTRACTSCAN": "4125", "SCANS": "4125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1901000000-890c27a08419722749c1"}, "peaks": [[73.028999, 43.0], [83.050102, 11.0], [93.034401, 101.0], [99.008797, 23.0], [99.044899, 26.0], [109.029404, 11.0], [111.045197, 67.0], [129.056, 13.0], [137.024094, 56.0], [143.035095, 13.0], [155.034897, 35.0], [163.061203, 11.0], [173.045395, 999.0], [181.071304, 26.0], [183.011597, 13.0], [325.114014, 22.0], [325.183899, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 42.0217 Da; putative annotation: N/A; putative formula: CH2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325665", "EXTRACTSCAN": "4126", "SCANS": "4126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-9e15646849afb4678b74"}, "peaks": [[66.0093, 32.0], [117.034599, 12.0], [132.045502, 65.0], [144.045593, 134.0], [145.029297, 45.0], [159.056107, 10.0], [160.040604, 19.0], [184.051804, 30.0], [186.067307, 49.0], [187.051193, 91.0], [188.0354, 999.0], [202.063202, 16.0], [203.0466, 25.0], [212.047806, 10.0], [230.035294, 10.0], [230.057007, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 330.0947 Da; putative annotation: N/A; putative formula: C9H23N4O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325666", "EXTRACTSCAN": "4127", "SCANS": "4127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-1904000000-d79fea97505752442048"}, "peaks": [[53.149502, 24.0], [57.222801, 26.0], [59.0126, 30.0], [64.510498, 28.0], [65.309998, 27.0], [65.329903, 27.0], [71.012199, 41.0], [85.028, 53.0], [93.946503, 31.0], [95.813904, 29.0], [101.022598, 36.0], [102.269302, 42.0], [108.020401, 449.0], [109.028099, 207.0], [113.022598, 34.0], [123.0439, 38.0], [147.025497, 33.0], [151.038803, 50.0], [152.010406, 765.0], [153.018204, 392.0], [153.053696, 35.0], [163.039703, 33.0], [165.018494, 55.0], [181.502396, 32.0], [181.621094, 32.0], [197.045303, 34.0], [209.044907, 81.0], [300.076599, 33.0], [300.451508, 34.0], [300.977295, 39.0], [315.071686, 999.0], [424.502289, 30.0], [503.25589, 34.0], [587.917725, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_11_T10_NEG:scan:2392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325667", "EXTRACTSCAN": "4128", "SCANS": "4128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9800000000-bbb3a781048e0981054e"}, "peaks": [[59.012501, 229.0], [59.013, 361.0], [59.013401, 391.0], [59.013802, 297.0], [63.826801, 176.0], [63.827301, 198.0], [67.136703, 210.0], [67.137199, 188.0], [71.012398, 278.0], [71.013, 465.0], [71.013496, 535.0], [71.014099, 434.0], [71.014702, 243.0], [71.253601, 190.0], [72.992699, 229.0], [72.993301, 244.0], [72.993896, 177.0], [89.023201, 246.0], [89.024002, 402.0], [89.024803, 451.0], [89.025597, 356.0], [89.026398, 191.0], [95.058701, 206.0], [95.059601, 193.0], [95.660202, 206.0], [96.008904, 198.0], [101.023804, 205.0], [101.024803, 236.0], [101.025703, 181.0], [113.023003, 212.0], [113.024101, 217.0], [119.033401, 242.0], [119.034599, 273.0], [119.035896, 219.0], [119.046997, 225.0], [119.048203, 584.0], [119.0494, 953.0], [119.050697, 999.0], [119.051903, 638.0], [119.053101, 290.0], [129.909393, 216.0], [129.910797, 289.0], [129.912201, 279.0], [129.913605, 192.0], [198.141296, 185.0], [198.143997, 215.0], [198.146606, 178.0], [298.163086, 216.0], [298.167999, 242.0], [298.172913, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 339.0938 Da; putative annotation: N/A; putative formula: C12H17N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_G:scan:552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325668", "EXTRACTSCAN": "4129", "SCANS": "4129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-97c1ebd36e3e779e40c3"}, "peaks": [[79.956596, 101.0], [80.964699, 115.0], [132.0457, 22.0], [168.995193, 11.0], [212.002304, 999.0], [213.005295, 42.0], [215.001495, 14.0], [392.166107, 12.0], [533.737122, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 106.019 Da; putative annotation: N/A; putative formula: C3H7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:30:scan:1968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325669", "EXTRACTSCAN": "4130", "SCANS": "4130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-2890000000-f1b71c1894671afafc1a"}, "peaks": [[70.028702, 58.0], [78.600304, 32.0], [82.742302, 29.0], [86.060097, 71.0], [86.772598, 38.0], [87.044197, 104.0], [93.313797, 33.0], [128.071106, 75.0], [130.032501, 135.0], [139.032303, 213.0], [146.064102, 84.0], [146.081894, 566.0], [147.058807, 79.0], [151.459396, 34.0], [199.755295, 33.0], [217.119904, 209.0], [252.929703, 34.0], [277.088989, 65.0], [277.122986, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(Dodecanoyl)-1-.beta.-glucosyl-sphing-4-enine (delta mass: 46.0069 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:LIpid_std_195_206_mix1_NEG_CE_20:scan:5697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325670", "EXTRACTSCAN": "4131", "SCANS": "4131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2200109000-e5e010a90d3906255750"}, "peaks": [[59.012699, 35.0], [69.647301, 13.0], [71.012802, 26.0], [73.632103, 13.0], [75.012901, 12.0], [83.9132, 14.0], [87.681099, 14.0], [89.023499, 98.0], [96.731796, 53.0], [101.023804, 36.0], [113.0243, 50.0], [119.034698, 110.0], [143.0354, 27.0], [147.024506, 15.0], [176.147995, 17.0], [179.056198, 83.0], [199.170395, 32.0], [203.371796, 14.0], [263.546814, 14.0], [312.171997, 16.0], [320.37381, 14.0], [332.724701, 18.0], [353.658508, 14.0], [477.353088, 15.0], [480.443787, 239.0], [518.439392, 18.0], [560.411316, 29.0], [620.274109, 18.0], [620.367188, 93.0], [642.342285, 32.0], [642.496399, 999.0], [646.449829, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.6204 Da; putative annotation: N/A; putative formula: C46H80O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.677000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325671", "EXTRACTSCAN": "4132", "SCANS": "4132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9800100070-6a0505e032ddcba524e3"}, "peaks": [[59.012699, 325.0], [60.015999, 13.0], [71.012802, 244.0], [73.357399, 13.0], [87.007698, 13.0], [89.023499, 558.0], [90.026802, 35.0], [101.023598, 250.0], [102.026901, 35.0], [113.023697, 154.0], [119.034302, 222.0], [120.037804, 18.0], [131.0345, 30.0], [143.034607, 110.0], [149.045395, 36.0], [161.045303, 94.0], [179.055801, 217.0], [180.059296, 19.0], [281.248688, 19.0], [282.251404, 11.0], [365.342499, 19.0], [420.384308, 67.0], [421.386414, 91.0], [570.438782, 10.0], [665.629211, 65.0], [745.562378, 68.0], [794.651672, 40.0], [827.679626, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 295.0171 Da; putative annotation: N/A; putative formula: C8H9NO11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_108NEG:scan:5434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325672", "EXTRACTSCAN": "4133", "SCANS": "4133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3920000000-a4a9254cd6e45ee45fb9"}, "peaks": [[71.014198, 33.0], [72.993599, 54.0], [73.0299, 14.0], [83.014397, 10.0], [85.030197, 410.0], [89.025101, 14.0], [95.014702, 135.0], [99.009598, 12.0], [101.025101, 34.0], [103.004402, 28.0], [113.025497, 999.0], [131.036194, 52.0], [133.015396, 20.0], [173.475403, 23.0], [175.026596, 232.0], [193.037399, 230.0], [214.045303, 29.0], [250.022293, 370.0], [294.012695, 66.0], [294.182709, 21.0], [470.217407, 23.0], [470.265198, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 644.3563 Da; putative annotation: N/A; putative formula: C31H49N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_QCmix_Neg_MS2_rep1:scan:2416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325673", "EXTRACTSCAN": "4134", "SCANS": "4134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044r-9520000000-7e572fdae1aac582bc12"}, "peaks": [[58.851799, 43.0], [59.0126, 247.0], [61.7234, 48.0], [65.466103, 55.0], [66.3508, 47.0], [71.012604, 537.0], [72.991898, 426.0], [73.028297, 115.0], [74.640404, 47.0], [75.0075, 361.0], [83.012604, 53.0], [85.028297, 581.0], [87.007599, 151.0], [89.023102, 88.0], [92.235802, 48.0], [93.200897, 47.0], [95.012604, 108.0], [97.430199, 57.0], [99.007599, 276.0], [101.023399, 80.0], [101.490997, 50.0], [103.002602, 168.0], [113.023201, 999.0], [115.0028, 80.0], [127.201401, 48.0], [129.0186, 77.0], [131.033798, 92.0], [145.062698, 58.0], [154.801697, 49.0], [175.0242, 112.0], [186.545807, 53.0], [193.034805, 256.0], [218.614899, 255.0], [218.628296, 399.0], [262.252289, 54.0], [269.751587, 62.0], [351.058105, 186.0], [433.213409, 62.0], [529.055725, 62.0], [710.94458, 57.0], [837.389526, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 364.1028 Da; putative annotation: N/A; putative formula: C16H20N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097010_n:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325674", "EXTRACTSCAN": "4135", "SCANS": "4135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r2-9300010000-f5d010704b7274eb9d21"}, "peaks": [[56.3246, 124.0], [59.012402, 999.0], [67.4823, 111.0], [71.012398, 751.0], [73.159103, 117.0], [75.007301, 923.0], [83.182404, 131.0], [85.028, 179.0], [85.567398, 131.0], [89.022903, 408.0], [96.958504, 860.0], [96.967903, 800.0], [98.954399, 112.0], [99.007401, 159.0], [101.022697, 310.0], [112.347702, 143.0], [113.023201, 443.0], [129.018295, 205.0], [136.188095, 130.0], [136.474899, 119.0], [149.044495, 233.0], [152.815201, 129.0], [153.021301, 203.0], [173.044693, 190.0], [194.321106, 126.0], [219.598907, 117.0], [227.616104, 123.0], [278.046295, 127.0], [279.205811, 138.0], [454.625488, 145.0], [465.826691, 207.0], [470.094513, 135.0], [513.14801, 975.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 492.3299 Da; putative annotation: N/A; putative formula: C25H48O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.603000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep1:scan:2981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325675", "EXTRACTSCAN": "4136", "SCANS": "4136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0190700000-60778e4b9a2da1c7bebb"}, "peaks": [[112.985703, 37.0], [152.995804, 162.0], [202.078796, 173.0], [203.081604, 12.0], [203.0867, 18.0], [227.032501, 55.0], [245.042892, 12.0], [255.232895, 879.0], [256.236389, 21.0], [483.272705, 999.0], [484.277008, 23.0], [581.299988, 23.0], [975.552795, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 88.0067 Da; putative annotation: N/A; putative formula: C5N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_24:scan:5303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325676", "EXTRACTSCAN": "4137", "SCANS": "4137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-2920000000-86c18c61677660aff92a"}, "peaks": [[59.012699, 14.0], [71.012802, 10.0], [72.991699, 13.0], [73.010498, 18.0], [80.964104, 55.0], [85.028297, 77.0], [86.031502, 15.0], [87.007698, 70.0], [89.0056, 25.0], [91.021202, 194.0], [92.9944, 38.0], [94.028503, 12.0], [101.023804, 11.0], [102.985001, 16.0], [104.907898, 10.0], [116.994003, 20.0], [120.995399, 671.0], [121.998497, 14.0], [125.023102, 32.0], [129.018005, 30.0], [134.982407, 15.0], [135.011093, 999.0], [135.020798, 16.0], [135.044495, 11.0], [136.014099, 33.0], [140.034393, 33.0], [147.028107, 11.0], [154.992096, 13.0], [158.986404, 48.0], [161.026703, 14.0], [179.036697, 23.0], [180.029999, 13.0], [182.986404, 69.0], [202.992203, 22.0], [205.015793, 18.0], [205.034805, 20.0], [222.069901, 97.0], [223.000793, 26.0], [223.026794, 433.0], [223.045105, 24.0], [223.069397, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 269.1273 Da; putative annotation: N/A; putative formula: C14H23NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:5539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325677", "EXTRACTSCAN": "4138", "SCANS": "4138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901000000-676f82303024ea368a28"}, "peaks": [[61.988701, 143.0], [71.014297, 16.0], [85.030098, 324.0], [87.009399, 13.0], [89.025002, 13.0], [95.014503, 138.0], [101.025299, 13.0], [103.004402, 16.0], [113.025101, 999.0], [114.028503, 31.0], [115.004601, 30.0], [131.035995, 27.0], [133.015305, 36.0], [157.015793, 10.0], [161.134903, 35.0], [175.026199, 399.0], [180.149002, 10.0], [193.037003, 26.0], [205.125107, 39.0], [223.136093, 20.0], [224.139206, 41.0], [267.125885, 15.0], [268.129791, 32.0], [381.158905, 235.0], [444.324799, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 271.0851 Da; putative annotation: N/A; putative formula: C8H13N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_42NEG:scan:5078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325678", "EXTRACTSCAN": "4139", "SCANS": "4139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03n9-3890000000-eba032b84997a896d573"}, "peaks": [[51.008099, 18.0], [61.988499, 355.0], [62.9855, 21.0], [63.961498, 19.0], [73.029602, 24.0], [74.690697, 17.0], [85.0299, 236.0], [85.750198, 17.0], [95.014503, 104.0], [99.683403, 17.0], [101.024696, 30.0], [113.025002, 814.0], [115.003998, 29.0], [131.0354, 69.0], [135.295502, 19.0], [167.647598, 19.0], [175.026001, 212.0], [180.082504, 43.0], [182.098694, 712.0], [186.451202, 20.0], [190.908997, 18.0], [224.073105, 84.0], [226.088394, 20.0], [229.998199, 503.0], [231.001999, 434.0], [257.178009, 37.0], [268.568115, 20.0], [270.079102, 999.0], [383.072296, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 655.2334 Da; putative annotation: N/A; putative formula: C48H33NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "982.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:10270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325679", "EXTRACTSCAN": "4140", "SCANS": "4140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3569000000-9253acd132798fe608e8"}, "peaks": [[50.3032, 27.0], [50.983002, 28.0], [54.084301, 31.0], [57.471298, 26.0], [64.2938, 31.0], [66.179901, 32.0], [69.235901, 33.0], [70.516899, 32.0], [83.049698, 172.0], [86.739403, 35.0], [87.5327, 35.0], [109.029404, 87.0], [121.029404, 161.0], [137.2164, 36.0], [138.784897, 37.0], [147.045303, 66.0], [160.776093, 37.0], [161.060303, 58.0], [163.039993, 119.0], [165.979599, 39.0], [170.707397, 34.0], [177.878098, 36.0], [179.070908, 77.0], [199.118103, 36.0], [205.0867, 598.0], [206.089996, 134.0], [214.036499, 35.0], [214.9534, 38.0], [229.128204, 44.0], [240.087296, 44.0], [265.071991, 41.0], [327.123505, 999.0], [328.126587, 261.0], [335.397797, 36.0], [360.018799, 37.0], [375.326508, 41.0], [431.483307, 52.0], [438.985504, 39.0], [531.89917, 40.0], [585.29187, 41.0], [642.037781, 45.0], [731.025574, 40.0], [880.664917, 43.0], [946.196594, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180503-03_C28H37NO8_Pentanedioic acid, 2-[(2R,2'R,6'R,8a'S)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)- (delta mass: 515.2295 Da; putative annotation: N/A; putative formula: C28H25N11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1029.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_GE2_01_8327:scan:467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325680", "EXTRACTSCAN": "4141", "SCANS": "4141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000490000-474f4dc32eed84400c22"}, "peaks": [[384.218811, 66.0], [410.23349, 22.0], [426.266998, 20.0], [452.245087, 127.0], [470.255005, 334.0], [471.258514, 24.0], [496.235504, 11.0], [514.245178, 999.0], [515.249084, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 146.9924 Da; putative annotation: N/A; putative formula: C3H5N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:1688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325681", "EXTRACTSCAN": "4142", "SCANS": "4142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9217000000-c37c47d457b0153a75c7"}, "peaks": [[58.257099, 16.0], [63.355999, 15.0], [63.6241, 18.0], [75.888199, 17.0], [78.957497, 986.0], [96.968002, 322.0], [124.005501, 140.0], [134.045303, 51.0], [135.0298, 27.0], [150.9785, 60.0], [167.019302, 41.0], [183.542099, 22.0], [192.986893, 28.0], [210.9991, 95.0], [220.090195, 24.0], [221.514099, 21.0], [221.536407, 22.0], [223.366592, 19.0], [274.616913, 17.0], [280.924408, 20.0], [283.749908, 20.0], [346.053589, 999.0], [347.037415, 138.0], [369.019287, 39.0], [493.046295, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Phe (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002796:QCDDA_SCAN1_02_C18neg:scan:1036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325682", "EXTRACTSCAN": "4143", "SCANS": "4143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9430000000-3e56ad615101e1de424e"}, "peaks": [[54.5471, 14.0], [57.790501, 14.0], [59.1441, 13.0], [60.389099, 13.0], [62.762501, 12.0], [68.9944, 19.0], [71.023399, 17.0], [73.035004, 28.0], [73.039299, 999.0], [73.043503, 26.0], [91.0541, 48.0], [103.049103, 23.0], [109.254402, 19.0], [112.984299, 26.0], [147.0439, 166.0], [158.889404, 17.0], [164.070801, 306.0], [221.070801, 22.0], [221.092606, 295.0], [251.103302, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 131.0932 Da; putative annotation: N/A; putative formula: C2H9N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B3_Hilic_neg:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325683", "EXTRACTSCAN": "4144", "SCANS": "4144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000w-2900000000-1ac631dea11e080857c8"}, "peaks": [[70.029503, 78.0], [82.029404, 462.0], [82.065498, 12.0], [84.045197, 39.0], [109.039803, 22.0], [110.023697, 17.0], [111.030701, 30.0], [112.040298, 138.0], [114.090202, 36.0], [126.092102, 14.0], [127.051003, 74.0], [130.086304, 233.0], [141.102402, 710.0], [142.125198, 11.0], [154.124496, 43.0], [167.117996, 49.0], [168.089905, 81.0], [169.0979, 51.0], [169.135101, 63.0], [179.119003, 10.0], [180.103607, 13.0], [195.076004, 10.0], [195.112701, 31.0], [197.128204, 999.0], [241.119598, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4E,6E)-2-(Hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid (delta mass: 284.1633 Da; putative annotation: N/A; putative formula: C16H28S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_GA6_01_3021:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325684", "EXTRACTSCAN": "4145", "SCANS": "4145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0490000000-17d3e4c83d09e137053e"}, "peaks": [[85.307297, 19.0], [106.046097, 22.0], [132.057205, 12.0], [135.117493, 39.0], [139.8125, 11.0], [141.512207, 11.0], [149.095703, 20.0], [163.149094, 15.0], [175.834595, 15.0], [177.128204, 262.0], [189.127197, 217.0], [207.137497, 136.0], [221.155304, 191.0], [251.131699, 45.0], [253.143204, 16.0], [283.155609, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 376.1809 Da; putative annotation: N/A; putative formula: C21H29O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_BG10_01_3288:scan:280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325685", "EXTRACTSCAN": "4146", "SCANS": "4146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0209000000-6c6a6f6d9d97953446d0"}, "peaks": [[120.288498, 30.0], [139.045898, 66.0], [142.607407, 36.0], [145.069107, 32.0], [149.069, 48.0], [151.047394, 125.0], [163.077805, 58.0], [165.057602, 56.0], [311.072693, 20.0], [315.158813, 999.0], [315.239685, 37.0], [373.874115, 18.0], [374.079498, 13.0], [374.730988, 11.0], [375.083313, 21.0], [375.181396, 459.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Oxo-4-((3-oxodecan-2-yl)amino)butanoic acid (delta mass: 271.1799 Da; putative annotation: N/A; putative formula: C15H21N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_RG10_01_3013:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325686", "EXTRACTSCAN": "4147", "SCANS": "4147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-035ffbeeb3fa635a91b4"}, "peaks": [[98.024902, 57.0], [170.152603, 45.0], [208.170898, 24.0], [226.181503, 83.0], [234.148102, 16.0], [252.159103, 268.0], [270.170898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-glutamine (delta mass: 82.0031 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:2121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325687", "EXTRACTSCAN": "4148", "SCANS": "4148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1900000000-890526fe5d996c85d56c"}, "peaks": [[50.760201, 56.0], [54.532101, 54.0], [58.0284, 365.0], [77.665901, 57.0], [85.051903, 50.0], [101.070602, 104.0], [125.070702, 711.0], [127.050003, 726.0], [128.034195, 162.0], [143.080704, 110.0], [145.060699, 743.0], [169.060806, 261.0], [187.055695, 112.0], [187.071396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dinor-12-oxophytodienoic acid (delta mass: 282.0954 Da; putative annotation: N/A; putative formula: C13H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:26_st2a_1h:scan:4582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325688", "EXTRACTSCAN": "4149", "SCANS": "4149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1390000000-dbbcaae06b608d343813"}, "peaks": [[59.012699, 209.0], [71.012703, 39.0], [85.028397, 15.0], [89.023201, 38.0], [101.0233, 54.0], [113.023201, 18.0], [118.362396, 11.0], [119.033997, 17.0], [147.080002, 11.0], [148.088104, 11.0], [151.111496, 18.0], [161.044601, 18.0], [163.111603, 32.0], [165.127594, 192.0], [179.055298, 15.0], [180.920303, 11.0], [189.127396, 18.0], [191.1427, 80.0], [191.603394, 10.0], [194.933395, 10.0], [219.174606, 66.0], [220.148895, 16.0], [245.153198, 49.0], [253.0923, 199.0], [263.163788, 999.0], [278.576996, 11.0], [283.05011, 12.0], [290.003387, 11.0], [317.974609, 14.0], [415.211212, 11.0], [525.588623, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 276.2087 Da; putative annotation: N/A; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:7240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325689", "EXTRACTSCAN": "4150", "SCANS": "4150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9410300000-444e7c9dee647ded624e"}, "peaks": [[54.325401, 48.0], [59.012798, 999.0], [61.111301, 40.0], [71.012703, 536.0], [73.366699, 52.0], [77.683502, 57.0], [85.028397, 110.0], [86.647301, 45.0], [87.097504, 56.0], [89.0233, 848.0], [94.072899, 50.0], [95.3713, 51.0], [101.0233, 448.0], [101.058098, 61.0], [105.152397, 61.0], [113.023201, 277.0], [113.742203, 45.0], [119.033997, 411.0], [126.379601, 54.0], [171.494003, 50.0], [217.969101, 116.0], [218.084595, 48.0], [275.201813, 380.0], [303.496887, 64.0], [303.513489, 62.0], [455.264496, 991.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 536.117 Da; putative annotation: N/A; putative formula: C19H21N8O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325690", "EXTRACTSCAN": "4151", "SCANS": "4151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5592000000-2973536e586d872e287d"}, "peaks": [[57.0336, 35.0], [58.0345, 10.0], [59.012901, 18.0], [66.738503, 11.0], [79.820198, 11.0], [80.113297, 11.0], [80.833397, 10.0], [85.028503, 493.0], [129.018204, 75.0], [147.029007, 83.0], [163.039307, 12.0], [173.008698, 12.0], [191.018997, 478.0], [209.029495, 999.0], [291.696411, 11.0], [326.462402, 11.0], [355.066315, 196.0], [371.060699, 27.0], [463.579498, 13.0], [507.097198, 12.0], [603.125183, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 210.1615 Da; putative annotation: N/A; putative formula: C13H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:7324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325691", "EXTRACTSCAN": "4152", "SCANS": "4152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9671000000-12fe020828d79a9904fa"}, "peaks": [[59.012699, 440.0], [59.816799, 35.0], [63.9151, 34.0], [71.012802, 277.0], [89.0233, 531.0], [99.644096, 37.0], [101.023399, 264.0], [104.802101, 38.0], [112.285698, 46.0], [113.0233, 177.0], [119.033897, 287.0], [161.044006, 71.0], [179.055298, 164.0], [209.154007, 999.0], [211.642395, 37.0], [221.329605, 53.0], [268.687408, 35.0], [389.217285, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 61.9941 Da; putative annotation: N/A; putative formula: H2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325692", "EXTRACTSCAN": "4153", "SCANS": "4153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ul0-4790000000-d7e8b5f8b21a94d85ff0"}, "peaks": [[52.457802, 11.0], [57.033798, 20.0], [57.564201, 10.0], [59.012901, 221.0], [60.986301, 39.0], [62.529499, 13.0], [71.0131, 179.0], [73.028999, 65.0], [75.008202, 17.0], [76.969498, 51.0], [84.434196, 11.0], [85.028999, 26.0], [87.3946, 13.0], [89.019402, 15.0], [89.023804, 80.0], [91.364403, 15.0], [94.980202, 53.0], [101.024101, 90.0], [113.024498, 26.0], [118.980103, 76.0], [132.996094, 16.0], [141.0168, 65.0], [144.996201, 22.0], [153.016907, 90.0], [156.686401, 13.0], [163.060898, 22.0], [181.058594, 19.0], [181.071594, 993.0], [181.088303, 22.0], [186.414093, 14.0], [187.005905, 14.0], [203.053604, 999.0], [205.016998, 214.0], [223.027893, 277.0], [223.060104, 248.0], [243.033401, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325693", "EXTRACTSCAN": "4154", "SCANS": "4154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0908000000-481d29d4720e924373bc"}, "peaks": [[126.091003, 23.0], [130.085999, 73.0], [147.080307, 24.0], [149.095901, 894.0], [177.091003, 28.0], [262.181091, 88.0], [306.17099, 999.0], [374.158295, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-3-E138_IR002__209:scan:4710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325694", "EXTRACTSCAN": "4155", "SCANS": "4155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-5900000000-f673a71ae4e24d1ba7a7"}, "peaks": [[73.027901, 143.0], [81.033096, 23.0], [83.048698, 71.0], [85.027802, 19.0], [93.032997, 610.0], [99.007301, 73.0], [99.043404, 75.0], [109.028198, 18.0], [111.043602, 321.0], [123.421402, 12.0], [129.017899, 23.0], [137.023193, 155.0], [143.033295, 47.0], [154.946701, 16.0], [155.0336, 153.0], [172.956696, 12.0], [173.044296, 999.0], [255.048599, 59.0], [255.231903, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 371.1217 Da; putative annotation: N/A; putative formula: C16H21NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_D11:scan:103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325695", "EXTRACTSCAN": "4156", "SCANS": "4156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9520000000-992191147560e49cc2c8"}, "peaks": [[51.640499, 61.0], [59.013199, 569.0], [64.785202, 68.0], [71.013298, 579.0], [85.029099, 91.0], [85.8545, 70.0], [89.0242, 999.0], [97.029198, 86.0], [99.008797, 123.0], [101.024696, 113.0], [113.024803, 114.0], [120.698402, 84.0], [125.0243, 527.0], [131.035599, 104.0], [149.0457, 218.0], [152.816101, 95.0], [168.042603, 139.0], [191.057907, 126.0], [233.067001, 428.0], [243.122299, 86.0], [293.088989, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydrophaseic acid (delta mass: 304.1287 Da; putative annotation: N/A; putative formula: C21H20S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325696", "EXTRACTSCAN": "4157", "SCANS": "4157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0390010000-af5b7e80ca392a6dda43"}, "peaks": [[57.0327, 16.0], [59.012001, 19.0], [83.048203, 22.0], [87.007401, 30.0], [95.048401, 11.0], [111.043098, 18.0], [111.079399, 10.0], [121.0644, 12.0], [123.0802, 165.0], [137.095703, 14.0], [139.074493, 20.0], [145.100403, 23.0], [153.091202, 35.0], [169.086899, 14.0], [169.100998, 22.0], [171.116806, 230.0], [189.127396, 90.0], [201.127701, 111.0], [207.138596, 76.0], [219.138, 49.0], [237.1492, 455.0], [281.139313, 999.0], [303.120789, 54.0], [585.267822, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 284.1781 Da; putative annotation: N/A; putative formula: C12H24N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325697", "EXTRACTSCAN": "4158", "SCANS": "4158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-9401100000-e899541621ec70c58fcd"}, "peaks": [[50.602901, 82.0], [52.543598, 68.0], [57.0331, 130.0], [59.012501, 612.0], [71.012604, 517.0], [72.9916, 698.0], [73.028, 228.0], [75.007301, 335.0], [77.6007, 79.0], [85.028, 619.0], [89.022903, 207.0], [95.012497, 122.0], [101.023003, 130.0], [103.002403, 102.0], [113.022903, 999.0], [131.0336, 110.0], [175.024704, 104.0], [193.034698, 258.0], [218.0466, 79.0], [243.880295, 85.0], [301.141113, 112.0], [301.203094, 141.0], [331.505798, 99.0], [362.068909, 87.0], [477.230408, 475.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 520.1224 Da; putative annotation: N/A; putative formula: C25H28O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-SIR12d:scan:5619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325698", "EXTRACTSCAN": "4159", "SCANS": "4159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7692000000-1d8053cb8b985179ba51"}, "peaks": [[57.032902, 41.0], [59.0121, 32.0], [71.0121, 21.0], [72.991302, 13.0], [84.019798, 16.0], [85.027802, 638.0], [89.022499, 31.0], [92.192299, 11.0], [96.958504, 59.0], [101.022598, 22.0], [103.002098, 15.0], [119.033501, 19.0], [129.017807, 73.0], [133.012497, 13.0], [147.028503, 102.0], [163.0383, 17.0], [173.007904, 17.0], [191.0186, 425.0], [209.029297, 999.0], [323.112213, 140.0], [324.121094, 10.0], [325.115814, 23.0], [355.065887, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 476.1316 Da; putative annotation: N/A; putative formula: C28H30O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN12d:scan:6038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325699", "EXTRACTSCAN": "4160", "SCANS": "4160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9700000000-d0762626613cbe368c5f"}, "peaks": [[57.032902, 75.0], [59.0121, 19.0], [68.996498, 10.0], [71.0121, 27.0], [72.991402, 11.0], [75.007103, 13.0], [84.019897, 41.0], [85.027802, 999.0], [87.007004, 14.0], [92.189301, 14.0], [93.0326, 10.0], [103.002098, 21.0], [111.007103, 11.0], [115.002098, 13.0], [129.0177, 148.0], [134.036102, 20.0], [137.022903, 55.0], [147.028397, 116.0], [149.059204, 25.0], [173.007996, 17.0], [178.025696, 22.0], [191.018402, 398.0], [193.049393, 125.0], [281.066315, 82.0], [475.123688, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 432.2 Da; putative annotation: N/A; putative formula: C23H33N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:10976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325700", "EXTRACTSCAN": "4161", "SCANS": "4161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r0r-9340202000-f2976c866250cedcf8c6"}, "peaks": [[53.069401, 39.0], [54.9599, 37.0], [57.349899, 43.0], [58.0047, 61.0], [59.012501, 993.0], [59.0154, 56.0], [60.9314, 38.0], [61.9869, 379.0], [67.919197, 46.0], [69.1325, 50.0], [71.012398, 535.0], [72.991501, 51.0], [82.931999, 41.0], [85.028, 168.0], [89.023003, 618.0], [99.043701, 412.0], [101.023102, 365.0], [113.023102, 199.0], [119.033501, 245.0], [123.220001, 45.0], [129.974304, 68.0], [138.946106, 47.0], [146.965607, 55.0], [174.955307, 58.0], [186.928207, 71.0], [189.127701, 92.0], [191.945297, 96.0], [207.138306, 605.0], [208.1427, 70.0], [208.935699, 72.0], [241.336502, 50.0], [251.128403, 853.0], [252.132202, 79.0], [271.909485, 76.0], [272.401886, 54.0], [431.192291, 862.0], [432.195404, 192.0], [432.647308, 53.0], [458.576691, 48.0], [591.238892, 55.0], [611.255493, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of phloretin CollisionEnergy:102040 (delta mass: 247.03 Da; putative annotation: N/A; putative formula: C4H5N7O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325701", "EXTRACTSCAN": "4162", "SCANS": "4162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1950000000-495d5a7cc8f80cc3ccac"}, "peaks": [[57.033199, 15.0], [81.033096, 93.0], [83.012299, 31.0], [93.033096, 74.0], [112.984299, 49.0], [119.048897, 89.0], [123.0439, 303.0], [124.047096, 14.0], [125.023102, 147.0], [135.043793, 11.0], [149.022903, 18.0], [151.002396, 32.0], [167.033997, 929.0], [168.037399, 67.0], [179.034195, 99.0], [189.054596, 18.0], [191.034195, 12.0], [229.085999, 12.0], [273.076996, 999.0], [274.080597, 155.0], [357.029114, 21.0], [358.055389, 84.0], [359.057312, 14.0], [435.13031, 87.0], [436.132812, 20.0], [520.106689, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 214.0455 Da; putative annotation: N/A; putative formula: C13H10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325702", "EXTRACTSCAN": "4163", "SCANS": "4163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-4900100000-31ef63fb5800fadf55cb"}, "peaks": [[57.0331, 27.0], [59.012402, 67.0], [61.987, 44.0], [71.012299, 48.0], [72.9916, 24.0], [75.007301, 385.0], [85.028099, 105.0], [87.007301, 91.0], [89.023102, 32.0], [92.177002, 23.0], [96.958702, 10.0], [99.0075, 66.0], [127.038498, 12.0], [129.018097, 247.0], [135.0289, 13.0], [159.028702, 16.0], [165.0392, 18.0], [177.039993, 30.0], [179.055801, 13.0], [191.055298, 530.0], [191.073196, 15.0], [192.058701, 58.0], [193.060593, 25.0], [195.050293, 999.0], [196.054092, 63.0], [313.053192, 17.0], [341.110107, 15.0], [373.076111, 12.0], [391.085907, 15.0], [407.105591, 11.0], [409.051788, 13.0], [409.096497, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 310.105 Da; putative annotation: N/A; putative formula: C15H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:11284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325703", "EXTRACTSCAN": "4164", "SCANS": "4164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7923000000-861d8716f617895d07b1"}, "peaks": [[53.798199, 88.0], [59.013199, 115.0], [59.486401, 84.0], [61.904499, 91.0], [61.987801, 999.0], [64.556801, 79.0], [66.957603, 100.0], [67.602798, 91.0], [69.180199, 100.0], [69.9123, 87.0], [70.601196, 92.0], [83.049896, 460.0], [88.780899, 100.0], [91.912697, 244.0], [93.034302, 142.0], [101.156601, 102.0], [109.029701, 127.0], [112.183197, 107.0], [112.985802, 286.0], [114.961304, 102.0], [121.029602, 553.0], [123.008904, 106.0], [125.024399, 144.0], [125.947304, 115.0], [130.826294, 105.0], [143.190903, 99.0], [144.826294, 102.0], [147.045105, 165.0], [150.476593, 99.0], [152.835495, 104.0], [161.118103, 97.0], [161.126099, 105.0], [169.014297, 449.0], [185.178101, 114.0], [186.178497, 134.0], [189.092194, 200.0], [203.359802, 114.0], [205.086502, 769.0], [277.628906, 123.0], [311.128601, 684.0], [312.131012, 254.0], [347.469513, 117.0], [363.224915, 127.0], [377.391205, 110.0], [445.691803, 129.0], [528.763489, 110.0], [547.022278, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2,6,6-Trimethyl-4-oxocyclohex-2-en-1-yl)butan-2-yl 6-O-(3,4,5-trihydroxybenzoyl)hexopyranoside (delta mass: 378.168 Da; putative annotation: N/A; putative formula: C15H23N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_GC5_01_8215:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325704", "EXTRACTSCAN": "4165", "SCANS": "4165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0300090000-5fae29f759800f2ddd22"}, "peaks": [[113.023697, 11.0], [123.008698, 68.0], [124.0112, 16.0], [125.0243, 28.0], [139.001495, 24.0], [140.011093, 16.0], [151.003098, 75.0], [154.998795, 15.0], [168.006897, 22.0], [169.013107, 115.0], [313.056488, 21.0], [523.219482, 999.0], [523.331726, 16.0], [524.223999, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 164.0471 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-ACR12c:scan:6299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325705", "EXTRACTSCAN": "4166", "SCANS": "4166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9730000000-92c1abeb4e74216b3c70"}, "peaks": [[55.017399, 19.0], [57.033001, 85.0], [59.012199, 36.0], [71.012299, 32.0], [72.991402, 19.0], [83.012199, 15.0], [84.020103, 32.0], [85.0224, 16.0], [85.023903, 13.0], [85.027901, 999.0], [87.007301, 16.0], [92.190903, 13.0], [103.001999, 23.0], [111.007202, 156.0], [111.014503, 11.0], [112.010597, 55.0], [113.011597, 43.0], [119.049103, 21.0], [129.018005, 89.0], [133.013, 21.0], [147.028397, 62.0], [154.997604, 23.0], [156.001205, 12.0], [157.002304, 20.0], [163.038498, 26.0], [173.008301, 35.0], [175.012405, 32.0], [175.038406, 21.0], [191.018707, 306.0], [193.022903, 42.0], [193.050095, 17.0], [209.029495, 484.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E10:scan:708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325706", "EXTRACTSCAN": "4167", "SCANS": "4167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-1049000000-227173c439dc0608f671"}, "peaks": [[59.013199, 79.0], [71.013298, 60.0], [87.0448, 24.0], [89.0243, 21.0], [93.034302, 68.0], [101.024399, 29.0], [107.050201, 35.0], [115.040199, 30.0], [119.0355, 10.0], [195.081604, 21.0], [199.076599, 12.0], [211.076706, 45.0], [212.082901, 13.0], [213.092102, 477.0], [224.062393, 11.0], [229.086197, 10.0], [239.071503, 19.0], [241.087402, 51.0], [271.098602, 27.0], [283.133789, 106.0], [285.113403, 227.0], [301.110687, 31.0], [301.144409, 859.0], [322.494904, 10.0], [327.122711, 57.0], [345.098114, 67.0], [345.134186, 999.0], [387.146515, 26.0], [507.18869, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 45.7327 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.842000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7248:QC2-Top5_neg:scan:5639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325707", "EXTRACTSCAN": "4168", "SCANS": "4168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-9886000000-ba3b070bde3ba08cc15e"}, "peaks": [[52.949699, 103.0], [59.012501, 267.0], [64.979599, 91.0], [70.660698, 98.0], [71.012703, 196.0], [73.899101, 99.0], [81.0914, 108.0], [89.023003, 551.0], [101.023499, 134.0], [101.158302, 104.0], [113.0233, 205.0], [119.033997, 251.0], [161.045197, 228.0], [164.804794, 107.0], [174.955902, 136.0], [179.055603, 140.0], [190.607803, 113.0], [215.452805, 118.0], [224.861404, 144.0], [268.851196, 999.0], [296.846985, 150.0], [312.841888, 503.0], [341.109894, 416.0], [362.099091, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 537.4763 Da; putative annotation: N/A; putative formula: C34H67NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E2_NEG:scan:5892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325708", "EXTRACTSCAN": "4169", "SCANS": "4169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9300010100-a570362bbb7e33efecdd"}, "peaks": [[59.012501, 999.0], [61.9869, 142.0], [69.512604, 51.0], [69.5159, 290.0], [71.012497, 532.0], [72.991898, 57.0], [73.314102, 43.0], [73.747299, 46.0], [85.028198, 77.0], [89.022903, 313.0], [96.778999, 109.0], [97.627701, 45.0], [99.110199, 49.0], [101.023003, 216.0], [106.090897, 42.0], [110.770302, 45.0], [113.022903, 136.0], [113.548698, 55.0], [119.033401, 186.0], [131.033493, 48.0], [143.0336, 65.0], [179.055695, 98.0], [197.189301, 63.0], [281.246613, 84.0], [349.135712, 55.0], [412.208191, 64.0], [461.143188, 53.0], [536.465271, 354.0], [554.476074, 163.0], [648.458984, 100.0], [716.531921, 602.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 250.12 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:3282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325709", "EXTRACTSCAN": "4170", "SCANS": "4170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-6490000000-dedc410a99382a2f6526"}, "peaks": [[57.033901, 47.0], [59.010399, 43.0], [59.013199, 685.0], [67.918297, 27.0], [70.8563, 29.0], [71.013397, 230.0], [71.049797, 45.0], [78.741699, 27.0], [85.028999, 43.0], [87.008499, 53.0], [89.024101, 133.0], [97.029297, 36.0], [97.065804, 68.0], [101.024498, 79.0], [107.050301, 141.0], [113.024399, 79.0], [134.395599, 29.0], [139.039703, 157.0], [139.213806, 35.0], [161.097198, 122.0], [161.133499, 52.0], [187.112503, 165.0], [189.092102, 62.0], [191.987, 34.0], [202.105606, 33.0], [205.123398, 50.0], [207.101898, 54.0], [223.134201, 815.0], [225.885696, 33.0], [249.113297, 134.0], [267.123993, 999.0], [301.637787, 35.0], [310.938904, 37.0], [369.156403, 53.0], [403.014496, 37.0], [429.176514, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 338.0955 Da; putative annotation: N/A; putative formula: C24H10N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8288:scan:245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325710", "EXTRACTSCAN": "4171", "SCANS": "4171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0902000000-82e194e178fee89ccf9e"}, "peaks": [[111.044296, 12.0], [119.0513, 17.0], [137.024002, 26.0], [155.035797, 24.0], [163.039597, 146.0], [173.044907, 999.0], [174.049301, 11.0], [337.093506, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucobrassicanapin (delta mass: 387.0607 Da; putative annotation: N/A; putative formula: C19H9N5O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325711", "EXTRACTSCAN": "4172", "SCANS": "4172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2009000000-f40090cb9764e22ff68a"}, "peaks": [[65.345703, 10.0], [73.028999, 10.0], [74.990898, 79.0], [79.956497, 24.0], [85.028198, 11.0], [95.951897, 67.0], [96.959503, 208.0], [98.958298, 17.0], [144.047699, 29.0], [195.009995, 11.0], [241.003998, 23.0], [242.008301, 11.0], [259.014801, 12.0], [261.196686, 10.0], [315.641998, 10.0], [385.895996, 10.0], [386.058411, 999.0], [386.418488, 10.0], [386.689911, 10.0], [387.061005, 141.0], [387.225708, 11.0], [387.312988, 10.0], [387.894196, 11.0], [388.054199, 105.0], [388.625885, 11.0], [388.654907, 13.0], [388.966309, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 408.3256 Da; putative annotation: N/A; putative formula: C26H40N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:5151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325712", "EXTRACTSCAN": "4173", "SCANS": "4173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900400000-e64f8f5fd6f8d09facff"}, "peaks": [[59.012402, 60.0], [61.9869, 90.0], [65.307198, 33.0], [72.163498, 45.0], [75.007401, 71.0], [85.028, 245.0], [95.012497, 56.0], [99.007599, 195.0], [113.023201, 999.0], [117.017998, 60.0], [148.708801, 37.0], [175.023499, 207.0], [198.800705, 44.0], [329.23349, 58.0], [374.569305, 48.0], [407.317291, 461.0], [487.34491, 192.0], [500.313904, 51.0], [583.397827, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 44.9405 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_3:scan:2043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325713", "EXTRACTSCAN": "4174", "SCANS": "4174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-3324cc65e31f0480dfcf"}, "peaks": [[80.964104, 29.0], [134.059906, 11.0], [144.043594, 13.0], [147.031296, 30.0], [160.039398, 101.0], [161.042496, 17.0], [162.014404, 13.0], [162.054993, 999.0], [162.087204, 15.0], [163.058395, 186.0], [164.060806, 11.0], [188.034302, 77.0], [189.037704, 15.0], [206.044998, 216.0], [207.048706, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 306.1105 Da; putative annotation: N/A; putative formula: C16H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325714", "EXTRACTSCAN": "4175", "SCANS": "4175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-9703000000-49c1f4e91adc06e665b6"}, "peaks": [[55.127602, 126.0], [59.014099, 999.0], [71.014603, 358.0], [89.025101, 327.0], [101.025597, 298.0], [113.026001, 225.0], [127.0019, 682.0], [161.046799, 286.0], [286.923706, 132.0], [331.178497, 350.0], [353.141113, 186.0], [399.171997, 142.0], [485.096985, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinaldic acid (delta mass: 390.0598 Da; putative annotation: N/A; putative formula: C19H18O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std2_7_21:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325715", "EXTRACTSCAN": "4176", "SCANS": "4176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0901000000-b966ddcc66478c8aa6c4"}, "peaks": [[128.050705, 659.0], [146.061295, 10.0], [172.040802, 999.0], [212.0336, 35.0], [256.0242, 15.0], [367.070587, 353.0], [562.101013, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 584.2645 Da; putative annotation: N/A; putative formula: C34H40N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096925_n:scan:1815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325716", "EXTRACTSCAN": "4177", "SCANS": "4177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3950000000-44c43ca53add1dcedc8b"}, "peaks": [[52.533199, 19.0], [57.033001, 29.0], [57.091702, 18.0], [59.012299, 79.0], [71.012199, 51.0], [72.9916, 106.0], [73.028, 31.0], [74.149498, 25.0], [85.027901, 280.0], [86.287399, 23.0], [95.012299, 96.0], [103.002098, 32.0], [112.984398, 36.0], [113.023003, 999.0], [122.0606, 44.0], [125.096001, 151.0], [141.090302, 41.0], [159.101196, 28.0], [171.1026, 36.0], [175.023804, 238.0], [187.096893, 175.0], [213.103897, 37.0], [231.177307, 27.0], [241.135101, 116.0], [253.134995, 59.0], [261.13501, 39.0], [265.147095, 156.0], [285.124512, 705.0], [287.529114, 30.0], [430.186401, 27.0], [583.25647, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 549.4779 Da; putative annotation: N/A; putative formula: C35H59N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.534000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:2594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325717", "EXTRACTSCAN": "4178", "SCANS": "4178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9610010000-556eecc66b4cc94224aa"}, "peaks": [[52.3964, 63.0], [52.629601, 63.0], [59.009998, 79.0], [59.012402, 999.0], [59.782398, 87.0], [71.012398, 738.0], [89.023003, 983.0], [96.958603, 105.0], [101.023102, 628.0], [101.842598, 81.0], [104.367897, 108.0], [113.022903, 343.0], [119.0336, 546.0], [149.374298, 96.0], [179.054901, 182.0], [180.187103, 94.0], [225.222397, 111.0], [255.235107, 108.0], [263.063293, 89.0], [270.243286, 107.0], [272.054291, 90.0], [332.997009, 88.0], [336.653809, 105.0], [418.005707, 115.0], [529.844421, 117.0], [548.46698, 222.0], [566.47522, 134.0], [678.482422, 107.0], [728.538025, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 307.0839 Da; putative annotation: N/A; putative formula: C10H17N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_2:scan:617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325718", "EXTRACTSCAN": "4179", "SCANS": "4179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-6049000000-5c9cdaf87b4b4326bdc8"}, "peaks": [[70.421097, 40.0], [78.8311, 11.0], [78.957397, 767.0], [96.414597, 11.0], [96.9683, 29.0], [100.676102, 10.0], [157.602798, 11.0], [183.779297, 10.0], [209.950806, 11.0], [211.001907, 193.0], [221.054596, 39.0], [222.058701, 12.0], [232.954697, 50.0], [237.048706, 15.0], [238.052307, 12.0], [262.946198, 13.0], [285.016693, 54.0], [286.018188, 19.0], [287.016388, 30.0], [294.071289, 45.0], [295.073303, 19.0], [306.073486, 13.0], [360.050598, 38.0], [361.050598, 16.0], [362.047913, 999.0], [363.056885, 80.0], [410.434601, 12.0], [638.186096, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 300.195 Da; putative annotation: N/A; putative formula: C17H24N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12b-B-CC:scan:5840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325719", "EXTRACTSCAN": "4180", "SCANS": "4180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0i-9500000000-8f190f92c6324ae37fc1"}, "peaks": [[53.841599, 139.0], [54.746799, 131.0], [56.741199, 149.0], [59.012299, 756.0], [70.014603, 155.0], [71.012199, 758.0], [89.022797, 999.0], [92.109596, 484.0], [96.958504, 210.0], [101.023003, 606.0], [113.022797, 365.0], [119.033897, 527.0], [157.462494, 174.0], [158.816696, 190.0], [168.357605, 169.0], [179.054901, 279.0], [244.990402, 197.0], [283.139893, 183.0], [347.171387, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 322.1777 Da; putative annotation: N/A; putative formula: C18H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12b-SA3-CC:scan:7180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325720", "EXTRACTSCAN": "4181", "SCANS": "4181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-6900000000-5da1076cb143f628af13"}, "peaks": [[59.012299, 149.0], [71.012199, 218.0], [72.9916, 757.0], [75.007202, 231.0], [85.027802, 393.0], [89.023003, 80.0], [92.108902, 295.0], [95.012398, 139.0], [101.022903, 121.0], [103.002296, 202.0], [105.017899, 252.0], [113.023003, 999.0], [114.026802, 64.0], [126.921097, 64.0], [131.0345, 70.0], [139.100403, 65.0], [161.007904, 277.0], [175.023407, 153.0], [183.758499, 76.0], [193.034393, 580.0], [220.035599, 69.0], [256.535889, 61.0], [316.826385, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 86.0741 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325721", "EXTRACTSCAN": "4182", "SCANS": "4182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0890000000-638ebcecf2f771265d07"}, "peaks": [[67.467003, 11.0], [74.023201, 26.0], [76.117798, 10.0], [97.454201, 11.0], [98.023003, 16.0], [100.039101, 11.0], [123.005096, 17.0], [124.005203, 15.0], [128.033997, 17.0], [129.017899, 20.0], [138.016098, 36.0], [138.397202, 10.0], [146.378906, 12.0], [148.036804, 12.0], [150.016098, 243.0], [164.031693, 70.0], [166.047699, 245.0], [168.026794, 181.0], [192.0271, 120.0], [210.037903, 999.0], [278.102814, 19.0], [296.114594, 15.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"8-{[2-(3,4-dimethoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethyl hydropurin-6-one CollisionEnergy:102040\"\" (delta mass: 3.3759 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S031:scan:7693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325722", "EXTRACTSCAN": "4183", "SCANS": "4183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0510900000-c0d2e45dadef9c113aaf"}, "peaks": [[113.023399, 20.0], [113.033897, 20.0], [118.029602, 93.0], [123.049202, 47.0], [148.057907, 35.0], [150.056305, 212.0], [151.052902, 58.0], [151.059998, 47.0], [161.061203, 36.0], [163.038696, 24.0], [175.028305, 76.0], [193.033905, 166.0], [194.047104, 999.0], [195.048798, 160.0], [227.106903, 43.0], [229.123199, 43.0], [232.026901, 87.0], [234.023895, 58.0], [234.9944, 43.0], [235.034302, 29.0], [236.053406, 43.0], [237.049896, 87.0], [241.108398, 15.0], [289.058411, 80.0], [290.068787, 32.0], [313.095001, 59.0], [333.11969, 35.0], [383.042297, 74.0], [394.138885, 57.0], [422.15741, 59.0], [423.111603, 39.0], [423.144287, 204.0], [423.153992, 39.0], [424.904388, 78.0], [426.105408, 127.0], [426.130707, 306.0], [427.051788, 718.0], [427.070587, 20.0], [427.078308, 60.0], [427.144012, 529.0], [428.025391, 20.0], [428.048798, 176.0], [428.072906, 107.0], [428.125092, 216.0], [428.144714, 98.0], [428.200806, 79.0], [429.059814, 88.0], [429.085388, 59.0], [429.102905, 254.0], [429.120209, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mitoxantrone (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_MXT:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325723", "EXTRACTSCAN": "4184", "SCANS": "4184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008c-0029200000-4da2709d33d22971713d"}, "peaks": [[254.045807, 25.0], [264.053711, 43.0], [276.054199, 38.0], [277.061096, 21.0], [278.069305, 14.0], [279.077606, 74.0], [281.056488, 13.0], [282.063507, 16.0], [291.076996, 28.0], [292.084595, 19.0], [295.072205, 251.0], [296.079712, 11.0], [297.087585, 24.0], [310.095215, 26.0], [325.117493, 21.0], [342.121704, 193.0], [343.129395, 83.0], [351.122986, 27.0], [352.130096, 232.0], [356.125885, 16.0], [357.133514, 20.0], [364.130096, 94.0], [369.133087, 79.0], [370.140594, 630.0], [383.148499, 999.0], [392.111603, 13.0], [413.183289, 20.0], [425.184204, 30.0], [442.184692, 18.0], [443.193512, 512.0], [465.174896, 37.0], [509.166687, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "149.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_F10:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325724", "EXTRACTSCAN": "4185", "SCANS": "4185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8900000000-57036d7ae54c31b63be4"}, "peaks": [[58.005798, 17.0], [59.013699, 417.0], [60.970001, 60.0], [71.010101, 10.0], [71.013901, 252.0], [72.993202, 13.0], [73.029602, 11.0], [75.008904, 22.0], [76.965103, 100.0], [85.029404, 31.0], [89.024498, 111.0], [92.959999, 261.0], [104.959999, 229.0], [120.955002, 999.0], [121.0298, 11.0], [121.955902, 29.0], [134.023499, 31.0], [148.950302, 26.0], [149.035797, 14.0], [149.046402, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 125.9444 Da; putative annotation: N/A; putative formula: CH2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_163_EF3-RtExud-NO3-Nfree-w5-12h_3__101:scan:5007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325725", "EXTRACTSCAN": "4186", "SCANS": "4186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-4940000000-970debadf093b8492e44"}, "peaks": [[59.013, 694.0], [71.0131, 138.0], [79.956703, 55.0], [89.023903, 310.0], [101.024101, 210.0], [113.0242, 62.0], [119.034698, 186.0], [122.975403, 61.0], [131.0345, 104.0], [141.016602, 999.0], [143.034607, 27.0], [149.045197, 245.0], [154.992096, 23.0], [161.001907, 11.0], [161.045593, 21.0], [179.055801, 203.0], [181.007904, 24.0], [189.0224, 470.0], [207.032806, 588.0], [209.066406, 75.0], [220.983902, 31.0], [223.019394, 25.0], [244.983795, 27.0], [251.077194, 12.0], [264.98999, 31.0], [268.979095, 137.0], [269.087585, 122.0], [286.989594, 395.0], [304.99939, 47.0], [305.063599, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 647.6232 Da; putative annotation: N/A; putative formula: C43H77N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "826.679000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_750_850:scan:3814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325726", "EXTRACTSCAN": "4187", "SCANS": "4187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9321001000-c6b0a6631d3f4d1e84cb"}, "peaks": [[59.013, 999.0], [61.987499, 284.0], [71.0131, 496.0], [74.615097, 48.0], [78.958504, 466.0], [85.0289, 84.0], [89.023903, 885.0], [92.078102, 224.0], [98.986397, 53.0], [101.024101, 390.0], [112.985603, 75.0], [113.024597, 298.0], [119.034897, 347.0], [119.244797, 55.0], [133.236099, 71.0], [140.012405, 90.0], [163.783096, 61.0], [179.056793, 67.0], [239.239899, 65.0], [254.5177, 55.0], [255.233994, 280.0], [277.2164, 72.0], [280.264893, 76.0], [281.249115, 303.0], [282.252197, 80.0], [303.23349, 265.0], [310.284088, 78.0], [337.348907, 96.0], [339.997803, 63.0], [408.386993, 72.0], [646.616577, 328.0], [647.61908, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 140.0092 Da; putative annotation: N/A; putative formula: C10H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF78_NEG:scan:3956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325727", "EXTRACTSCAN": "4188", "SCANS": "4188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-8e332db4c5ca04779244"}, "peaks": [[59.760399, 14.0], [59.789799, 13.0], [65.7202, 13.0], [68.726601, 15.0], [70.436501, 14.0], [71.378197, 14.0], [73.0289, 18.0], [73.222397, 15.0], [75.008202, 165.0], [76.021004, 13.0], [87.008102, 22.0], [99.008102, 86.0], [117.0187, 121.0], [120.0392, 16.0], [129.018707, 244.0], [136.052307, 13.0], [139.000305, 18.0], [151.398102, 14.0], [175.508499, 14.0], [177.039505, 28.0], [178.451401, 15.0], [195.050095, 999.0], [335.058014, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP017411 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid (delta mass: 88.0142 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Lo.pe._2-A,1_01_16840:scan:746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325728", "EXTRACTSCAN": "4189", "SCANS": "4189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0290000000-ae372667431de4f95212"}, "peaks": [[47.102402, 12.0], [59.505798, 15.0], [63.257599, 13.0], [90.571899, 12.0], [104.396301, 13.0], [107.053299, 11.0], [110.081398, 18.0], [110.237999, 12.0], [113.0149, 14.0], [116.282898, 15.0], [119.3563, 11.0], [122.2575, 12.0], [124.932999, 11.0], [139.949905, 11.0], [142.068405, 13.0], [142.1203, 14.0], [146.642502, 12.0], [146.681305, 11.0], [149.023407, 29.0], [150.732605, 11.0], [153.598206, 13.0], [163.044495, 20.0], [163.963196, 12.0], [164.049606, 36.0], [169.063507, 21.0], [171.627396, 14.0], [177.095001, 15.0], [179.071106, 62.0], [193.010193, 67.0], [194.122101, 20.0], [195.123199, 28.0], [199.0327, 13.0], [204.746506, 13.0], [206.778702, 18.0], [208.036606, 678.0], [208.298004, 11.0], [209.039795, 89.0], [209.101898, 17.0], [220.025208, 11.0], [221.155197, 12.0], [222.795502, 16.0], [222.873703, 11.0], [223.060699, 999.0], [224.069199, 87.0], [225.069199, 30.0], [250.026993, 17.0], [265.107697, 43.0], [265.938599, 15.0], [267.174591, 12.0], [291.896088, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 71.9852 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001_134-17:scan:1358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325729", "EXTRACTSCAN": "4190", "SCANS": "4190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0229000000-16ea48e4535dc9cb77b8"}, "peaks": [[59.012199, 18.0], [59.932701, 27.0], [59.935799, 19.0], [96.862396, 17.0], [129.0905, 13.0], [139.111694, 19.0], [169.122604, 18.0], [171.101501, 105.0], [181.122299, 20.0], [199.133194, 74.0], [201.112503, 115.0], [206.100296, 13.0], [211.133301, 66.0], [238.342606, 10.0], [256.983612, 12.0], [275.201385, 23.0], [276.989807, 21.0], [293.212891, 45.0], [311.223297, 57.0], [329.233612, 999.0], [330.239807, 13.0], [395.315887, 10.0], [401.25351, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 214.1565 Da; putative annotation: N/A; putative formula: C12H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_A2_281:scan:1570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325730", "EXTRACTSCAN": "4191", "SCANS": "4191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9312000000-3e198d4a923ca1d92904"}, "peaks": [[55.017899, 44.0], [58.005199, 33.0], [59.010101, 43.0], [59.012901, 517.0], [61.0284, 32.0], [66.747498, 18.0], [70.159401, 21.0], [70.915703, 22.0], [71.013, 999.0], [72.956497, 20.0], [73.028702, 204.0], [83.013199, 89.0], [85.0289, 109.0], [86.000298, 56.0], [87.008202, 35.0], [89.024002, 225.0], [91.039597, 185.0], [95.013496, 25.0], [97.029198, 58.0], [99.008499, 53.0], [101.024002, 346.0], [106.642403, 27.0], [108.214798, 21.0], [111.008698, 35.0], [113.024101, 121.0], [125.024101, 73.0], [133.050293, 322.0], [143.034698, 36.0], [157.0513, 31.0], [161.045593, 178.0], [195.167099, 29.0], [210.587997, 23.0], [225.149796, 45.0], [235.082901, 210.0], [291.181305, 211.0], [365.217285, 777.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020852 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 203.9618 Da; putative annotation: N/A; putative formula: C2HN6O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE45:scan:4252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325731", "EXTRACTSCAN": "4192", "SCANS": "4192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-4940000000-ad82a356dba25fe6f83c"}, "peaks": [[50.206001, 16.0], [52.096298, 16.0], [55.298698, 16.0], [56.2369, 16.0], [63.961899, 606.0], [63.963699, 30.0], [64.969803, 265.0], [72.545502, 17.0], [73.220398, 17.0], [74.922897, 16.0], [79.9571, 22.0], [80.509697, 19.0], [82.621498, 16.0], [84.081703, 16.0], [95.754303, 15.0], [98.657097, 16.0], [99.818802, 16.0], [109.937401, 14.0], [112.985497, 35.0], [139.993698, 51.0], [141.001404, 999.0], [164.074799, 400.0], [165.888199, 17.0], [198.059204, 895.0], [204.994598, 18.0], [211.750305, 28.0], [211.761398, 32.0], [225.815399, 18.0], [237.3349, 17.0], [240.106094, 495.0], [243.100006, 47.0], [244.1035, 46.0], [258.116699, 84.0], [276.127197, 30.0], [284.096191, 378.0], [310.981506, 17.0], [393.712799, 18.0], [422.409912, 16.0], [434.697815, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ310954 Dinoterb|2-tert-butyl-4,6-dinitro-phenol|Phenol, 2-(1,1-dimethylethyl)-4,6-dinitro- (delta mass: 246.0829 Da; putative annotation: N/A; putative formula: C13H14N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_508:scan:8428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325732", "EXTRACTSCAN": "4193", "SCANS": "4193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1290000000-186d312c363b33d4dbe4"}, "peaks": [[50.1227, 31.0], [54.8228, 33.0], [59.597401, 32.0], [62.441101, 35.0], [66.580704, 50.0], [80.218201, 38.0], [103.747597, 42.0], [151.076599, 95.0], [164.033905, 39.0], [179.071594, 114.0], [187.987106, 38.0], [193.026398, 53.0], [194.045807, 137.0], [207.041306, 729.0], [209.069504, 73.0], [239.067307, 999.0], [241.843506, 39.0], [244.420502, 44.0], [266.318787, 43.0], [314.405487, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-2-Benzopyran-1-one, 6-hydroxy-8-methoxy-3-methyl- (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C8_Hand_swab_Apple_Apple2:scan:1348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325733", "EXTRACTSCAN": "4194", "SCANS": "4194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-0950000000-42bed279eb7159cf7227"}, "peaks": [[68.997597, 14.0], [93.033997, 20.0], [116.995697, 17.0], [134.038101, 87.0], [161.025101, 34.0], [162.031799, 638.0], [164.996506, 15.0], [172.984894, 10.0], [177.018707, 31.0], [177.056305, 33.0], [178.028, 12.0], [190.027893, 999.0], [192.991501, 20.0], [205.051407, 746.0], [212.997894, 25.0], [218.022705, 19.0], [232.9823, 12.0], [233.005905, 31.0], [233.046295, 174.0], [233.154694, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304611 5(S)-5-carboxystrictosidine (delta mass: 574.2149 Da; putative annotation: N/A; putative formula: C25H26N12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1147.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325734", "EXTRACTSCAN": "4195", "SCANS": "4195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xu-0927040000-53f9c3c59a0df4d1af1a"}, "peaks": [[89.023102, 136.0], [92.049004, 77.0], [100.039001, 157.0], [101.023201, 83.0], [113.023499, 50.0], [116.049301, 232.0], [119.033699, 44.0], [121.028297, 27.0], [122.023697, 56.0], [127.038803, 79.0], [142.065201, 299.0], [147.044205, 27.0], [148.039093, 96.0], [156.068298, 30.0], [156.079895, 78.0], [160.038803, 19.0], [167.060593, 151.0], [168.065506, 25.0], [168.0811, 98.0], [169.075806, 278.0], [174.055206, 46.0], [181.076096, 47.0], [183.091995, 91.0], [184.095398, 19.0], [185.107697, 324.0], [206.045502, 23.0], [212.070694, 22.0], [213.067093, 20.0], [229.097702, 268.0], [230.100601, 34.0], [265.097687, 89.0], [271.122101, 25.0], [277.099213, 22.0], [279.114197, 26.0], [287.118805, 44.0], [288.104401, 19.0], [289.134094, 53.0], [299.119202, 52.0], [309.088501, 61.0], [317.129608, 381.0], [318.132202, 45.0], [331.145111, 115.0], [349.155396, 69.0], [361.119385, 255.0], [362.121613, 43.0], [393.145508, 911.0], [394.148712, 174.0], [573.20929, 999.0], [574.21167, 250.0], [575.219971, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Caffeoylquinic acid (delta mass: 146.0371 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:4149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325735", "EXTRACTSCAN": "4196", "SCANS": "4196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fu-0901000000-b91040d05d6028967960"}, "peaks": [[58.414299, 11.0], [71.012497, 16.0], [75.920898, 11.0], [90.5177, 10.0], [93.033401, 97.0], [111.0439, 34.0], [119.049202, 20.0], [128.868607, 11.0], [133.028702, 19.0], [135.044098, 307.0], [136.047806, 23.0], [137.0233, 59.0], [141.958893, 12.0], [155.034195, 52.0], [158.048599, 12.0], [161.023102, 54.0], [163.038895, 38.0], [165.737793, 10.0], [173.044693, 999.0], [174.047897, 79.0], [174.299805, 13.0], [179.034195, 650.0], [180.037399, 50.0], [191.037292, 20.0], [191.055405, 521.0], [192.059006, 43.0], [255.068497, 15.0], [263.207001, 14.0], [266.691711, 14.0], [337.091003, 65.0], [337.156189, 33.0], [353.088013, 398.0], [353.130798, 26.0], [354.091705, 51.0], [493.623108, 15.0], [499.12619, 120.0], [499.203613, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 54.0231 Da; putative annotation: N/A; putative formula: C2H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:MeOh:scan:4066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325736", "EXTRACTSCAN": "4197", "SCANS": "4197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0930000000-882dfcc656fe00a94f01"}, "peaks": [[72.0093, 46.0], [78.533897, 20.0], [78.9524, 17.0], [87.925903, 17.0], [99.190201, 17.0], [101.639, 19.0], [103.921402, 113.0], [116.054901, 33.0], [146.938004, 22.0], [147.044907, 478.0], [148.052902, 18.0], [151.075607, 33.0], [152.079803, 20.0], [164.070694, 999.0], [177.090698, 108.0], [178.098099, 69.0], [192.113907, 177.0], [193.121597, 27.0], [216.9888, 77.0], [218.095901, 26.0], [232.124893, 21.0], [236.105103, 459.0], [236.141205, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 310.1045 Da; putative annotation: N/A; putative formula: C15H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325737", "EXTRACTSCAN": "4198", "SCANS": "4198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4920000000-ec24f6b0dc07f3b9ac76"}, "peaks": [[59.012501, 493.0], [71.012398, 378.0], [72.991699, 59.0], [73.028, 98.0], [83.012299, 63.0], [85.028, 211.0], [87.007202, 75.0], [89.023003, 667.0], [95.012299, 37.0], [97.028099, 56.0], [99.007401, 78.0], [101.016899, 44.0], [101.023003, 513.0], [109.028198, 51.0], [111.007401, 44.0], [113.0158, 42.0], [113.023003, 432.0], [119.033798, 254.0], [123.0438, 88.0], [125.023201, 135.0], [134.036102, 131.0], [135.044006, 124.0], [143.034195, 77.0], [149.023193, 119.0], [149.059296, 35.0], [150.031006, 150.0], [151.038895, 805.0], [160.015305, 159.0], [161.0233, 52.0], [161.044403, 109.0], [164.046906, 48.0], [164.082993, 125.0], [165.054703, 66.0], [175.038895, 361.0], [179.054901, 109.0], [191.070801, 40.0], [193.049805, 371.0], [193.067398, 44.0], [207.1017, 47.0], [221.066299, 187.0], [223.059692, 52.0], [235.061005, 90.0], [253.0448, 52.0], [253.071304, 999.0], [327.108398, 223.0], [355.103485, 94.0], [471.151093, 54.0], [489.160889, 75.0], [589.166321, 39.0], [651.213379, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 386.1 Da; putative annotation: N/A; putative formula: C20H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325738", "EXTRACTSCAN": "4199", "SCANS": "4199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-c18e85c01aa546254db3"}, "peaks": [[91.798599, 13.0], [109.028603, 14.0], [133.028107, 25.0], [134.035995, 19.0], [135.044006, 43.0], [137.023102, 40.0], [161.0233, 84.0], [178.026093, 15.0], [179.033997, 36.0], [192.042297, 13.0], [193.049698, 999.0], [194.053207, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 252.1002 Da; putative annotation: N/A; putative formula: C6H16N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:4664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325739", "EXTRACTSCAN": "4200", "SCANS": "4200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4930200000-11b4c05e3f8642338a6f"}, "peaks": [[71.014297, 90.0], [72.9935, 36.0], [85.030098, 355.0], [87.009399, 24.0], [89.025101, 54.0], [95.011299, 10.0], [95.014503, 138.0], [99.009399, 14.0], [101.025002, 16.0], [103.004601, 11.0], [113.025299, 999.0], [115.004601, 41.0], [131.036102, 32.0], [133.015503, 74.0], [157.015503, 21.0], [161.098694, 12.0], [173.473099, 13.0], [175.026199, 285.0], [189.093597, 14.0], [193.036697, 32.0], [207.104507, 494.0], [251.094803, 112.0], [293.105591, 18.0], [427.128387, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 241.1036 Da; putative annotation: N/A; putative formula: C6H11N9O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_198NEG:scan:5272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325740", "EXTRACTSCAN": "4201", "SCANS": "4201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-6bfa9016dc1ca1954aa0"}, "peaks": [[56.2724, 20.0], [60.979801, 23.0], [68.318001, 20.0], [71.014099, 40.0], [72.993301, 43.0], [80.521896, 23.0], [82.450401, 24.0], [84.194901, 21.0], [85.030098, 366.0], [86.033401, 115.0], [95.014503, 152.0], [96.017799, 36.0], [102.957397, 38.0], [105.5187, 23.0], [113.025299, 999.0], [114.028603, 339.0], [122.433098, 21.0], [131.035706, 52.0], [148.766998, 26.0], [148.775101, 24.0], [148.783005, 36.0], [148.798798, 50.0], [148.806595, 33.0], [148.814896, 38.0], [151.114105, 52.0], [152.117294, 62.0], [164.931305, 22.0], [173.4729, 39.0], [175.026306, 237.0], [176.029205, 133.0], [189.468307, 22.0], [192.729797, 21.0], [193.036896, 34.0], [195.104095, 124.0], [196.107803, 238.0], [235.060593, 23.0], [239.094299, 84.0], [240.0979, 175.0], [416.187897, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 38.9764 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC129:scan:466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325741", "EXTRACTSCAN": "4202", "SCANS": "4202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1920000000-afe45e24d457ced19e98"}, "peaks": [[59.012299, 58.0], [71.012199, 53.0], [72.9916, 64.0], [73.028099, 23.0], [79.955902, 27.0], [87.007301, 23.0], [89.022697, 61.0], [91.903999, 24.0], [101.023102, 75.0], [121.990601, 21.0], [131.033997, 11.0], [139.038895, 12.0], [140.959595, 32.0], [156.954407, 24.0], [160.841202, 283.0], [162.901993, 90.0], [174.920898, 159.0], [177.033905, 11.0], [181.0578, 12.0], [181.071106, 999.0], [182.0746, 165.0], [183.075607, 75.0], [184.9496, 122.0], [187.948395, 47.0], [219.045197, 303.0], [219.844696, 129.0], [219.891907, 28.0], [219.9272, 28.0], [220.047897, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 130.0272 Da; putative annotation: N/A; putative formula: C6H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:7:scan:1373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325742", "EXTRACTSCAN": "4203", "SCANS": "4203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0890000000-2818eb6c5cc5f1644395"}, "peaks": [[70.0289, 36.0], [71.049103, 30.0], [87.055496, 38.0], [99.043999, 11.0], [116.0709, 17.0], [129.055298, 15.0], [130.032593, 151.0], [130.087296, 12.0], [146.081604, 914.0], [147.059097, 80.0], [217.119507, 325.0], [243.134796, 13.0], [277.123199, 999.0], [339.212097, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-hydroxyphenylacetic acid - 40.0 eV (delta mass: 44.0251 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325743", "EXTRACTSCAN": "4204", "SCANS": "4204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfs-1900000000-3f2168b9e89e39da63b6"}, "peaks": [[59.0126, 132.0], [62.984001, 28.0], [68.996803, 68.0], [69.934998, 120.0], [91.0177, 41.0], [93.033302, 170.0], [95.048897, 94.0], [97.028397, 33.0], [106.041702, 45.0], [107.048798, 999.0], [109.028099, 32.0], [121.027901, 97.0], [122.035896, 146.0], [122.232201, 26.0], [123.043404, 54.0], [135.043503, 32.0], [135.079803, 66.0], [136.014999, 120.0], [136.051102, 62.0], [137.023102, 65.0], [149.023102, 139.0], [150.030899, 488.0], [151.038803, 398.0], [151.075195, 238.0], [151.111404, 100.0], [153.054398, 55.0], [163.038696, 28.0], [165.018402, 72.0], [165.054199, 427.0], [180.041901, 119.0], [195.0289, 258.0], [195.047394, 52.0], [195.064606, 208.0], [195.102005, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 410.357 Da; putative annotation: N/A; putative formula: C26H50OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096928_n:scan:2502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325744", "EXTRACTSCAN": "4205", "SCANS": "4205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9800000000-423f4bfa4ed2eb0b62ca"}, "peaks": [[59.012299, 492.0], [71.012497, 292.0], [72.991699, 999.0], [73.028, 283.0], [85.028198, 289.0], [89.022903, 156.0], [95.012604, 158.0], [95.232201, 142.0], [101.023003, 347.0], [103.002197, 287.0], [112.9842, 136.0], [113.023201, 642.0], [121.028198, 170.0], [131.033493, 168.0], [142.662994, 110.0], [193.035095, 874.0], [214.277206, 132.0], [355.329712, 120.0], [603.39502, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 460.1377 Da; putative annotation: N/A; putative formula: C16H24N6O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096938_n:scan:1079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325745", "EXTRACTSCAN": "4206", "SCANS": "4206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9604301000-264d39cc6ee4f2d4a805"}, "peaks": [[51.398399, 22.0], [57.032799, 31.0], [59.009602, 62.0], [59.012402, 851.0], [66.884903, 25.0], [71.012398, 309.0], [73.027802, 47.0], [83.0121, 51.0], [85.027702, 84.0], [87.007301, 37.0], [89.022903, 444.0], [93.709297, 34.0], [95.012199, 32.0], [96.958397, 34.0], [96.968102, 49.0], [97.027901, 44.0], [99.080399, 37.0], [101.022903, 320.0], [103.348801, 29.0], [110.483498, 32.0], [113.023102, 127.0], [119.033501, 88.0], [121.766502, 30.0], [131.033798, 258.0], [143.033493, 90.0], [145.085999, 321.0], [149.044907, 48.0], [149.059402, 85.0], [191.055801, 106.0], [297.149811, 139.0], [315.160614, 999.0], [315.196289, 53.0], [381.086914, 118.0], [441.107697, 308.0], [459.199585, 38.0], [464.6315, 32.0], [477.213287, 445.0], [500.835785, 34.0], [530.858887, 35.0], [609.25531, 382.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Phe (delta mass: 37.9751 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_6NEG:scan:4627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325746", "EXTRACTSCAN": "4207", "SCANS": "4207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0309000000-fc0d87f84f73a249c118"}, "peaks": [[71.025398, 29.0], [78.919403, 23.0], [91.056099, 48.0], [101.941597, 21.0], [125.651001, 10.0], [145.9319, 20.0], [146.061905, 11.0], [147.046707, 67.0], [163.089005, 29.0], [164.073303, 93.0], [173.474396, 13.0], [175.0896, 113.0], [193.962997, 17.0], [197.013306, 11.0], [219.978607, 20.0], [250.126099, 22.0], [280.996185, 42.0], [302.978088, 33.0], [311.143402, 999.0], [313.149689, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R)-8-Ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one (delta mass: 236.1045 Da; putative annotation: Phomalone; putative formula: C13H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:3356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325747", "EXTRACTSCAN": "4208", "SCANS": "4208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-28fc80ca91f0d974f090"}, "peaks": [[165.054092, 12.0], [178.026398, 11.0], [205.0495, 43.0], [220.073593, 26.0], [235.097305, 999.0], [471.202698, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 203.0784 Da; putative annotation: N-acetyl-beta-D-galactosamine - 40.0 eV; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325748", "EXTRACTSCAN": "4209", "SCANS": "4209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9700000000-3a782d4aa26de9269b1d"}, "peaks": [[53.996498, 24.0], [55.017601, 46.0], [57.0331, 48.0], [59.012402, 788.0], [60.735699, 25.0], [67.653297, 37.0], [71.012299, 353.0], [72.224197, 32.0], [72.985298, 38.0], [72.9916, 985.0], [73.028, 278.0], [75.007103, 29.0], [83.012497, 87.0], [85.028, 448.0], [88.855103, 28.0], [89.022797, 379.0], [95.012497, 132.0], [99.924004, 38.0], [101.023003, 325.0], [103.002098, 454.0], [113.022903, 999.0], [120.227699, 29.0], [129.018295, 42.0], [131.033295, 215.0], [133.013107, 75.0], [157.013199, 109.0], [163.023804, 48.0], [193.0345, 773.0], [193.051102, 60.0], [224.055893, 32.0], [396.114807, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 252.0995 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:8279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325749", "EXTRACTSCAN": "4210", "SCANS": "4210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9711000000-c94b4fbc0bb20eee1c48"}, "peaks": [[50.971802, 51.0], [56.122601, 59.0], [59.013199, 493.0], [59.514999, 60.0], [61.7719, 56.0], [66.4039, 53.0], [71.013298, 313.0], [79.030998, 58.0], [81.487701, 69.0], [85.029297, 92.0], [89.0242, 999.0], [101.024101, 87.0], [104.092201, 67.0], [105.074501, 67.0], [112.803596, 63.0], [113.024399, 161.0], [123.414497, 75.0], [125.024399, 185.0], [130.138199, 62.0], [131.035004, 125.0], [149.045593, 288.0], [165.055695, 117.0], [168.006393, 201.0], [169.014496, 99.0], [173.0215, 76.0], [177.570602, 69.0], [197.118195, 81.0], [241.766098, 79.0], [262.724091, 75.0], [293.948486, 76.0], [299.990601, 121.0], [302.68161, 65.0], [305.619507, 65.0], [344.098999, 74.0], [371.388489, 97.0], [401.108612, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 126.0339 Da; putative annotation: (2E)-4-Ethoxy-4-oxo-2-butenoic acid; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_6_T10_NEG:scan:3474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325750", "EXTRACTSCAN": "4211", "SCANS": "4211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9200000000-be632a8105cc074a4c41"}, "peaks": [[57.828499, 209.0], [57.828899, 234.0], [57.887402, 212.0], [57.887798, 201.0], [59.012501, 334.0], [59.012901, 707.0], [59.013302, 874.0], [59.013802, 665.0], [59.014198, 269.0], [69.033203, 423.0], [69.033699, 729.0], [69.034203, 846.0], [69.034798, 561.0], [69.035301, 261.0], [71.012299, 296.0], [71.012901, 688.0], [71.013496, 894.0], [71.014, 666.0], [71.014603, 356.0], [72.992599, 201.0], [80.329399, 199.0], [85.028503, 303.0], [85.029198, 394.0], [85.029999, 368.0], [85.030701, 245.0], [87.007599, 259.0], [87.0084, 361.0], [87.009102, 340.0], [87.009903, 214.0], [89.0224, 222.0], [89.023201, 560.0], [89.024002, 927.0], [89.024803, 999.0], [89.025597, 667.0], [89.026398, 336.0], [95.013901, 204.0], [101.022797, 337.0], [101.023697, 483.0], [101.024696, 495.0], [101.025703, 363.0], [114.539902, 204.0], [115.020401, 229.0], [125.023003, 255.0], [125.0243, 295.0], [125.025703, 237.0], [135.544495, 217.0], [135.546005, 217.0], [174.761002, 210.0], [174.763199, 232.0], [229.9384, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 254.1516 Da; putative annotation: N/A; putative formula: C14H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325751", "EXTRACTSCAN": "4212", "SCANS": "4212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-5950200000-8de3f353bd08548d8573"}, "peaks": [[53.143398, 23.0], [59.0135, 89.0], [60.312801, 26.0], [60.598, 22.0], [61.111, 20.0], [71.013802, 112.0], [72.992897, 77.0], [75.008598, 125.0], [75.453697, 22.0], [85.029297, 199.0], [89.0242, 74.0], [91.240303, 31.0], [95.013901, 56.0], [99.008698, 49.0], [103.0037, 55.0], [113.024399, 999.0], [115.003899, 31.0], [129.019501, 35.0], [131.034805, 54.0], [133.014206, 56.0], [157.013596, 41.0], [175.024506, 214.0], [179.144196, 29.0], [183.434601, 23.0], [193.0354, 120.0], [209.1548, 27.0], [222.024597, 25.0], [223.133194, 144.0], [239.135498, 25.0], [253.144501, 371.0], [253.180695, 183.0], [267.124207, 276.0], [331.180115, 34.0], [429.214905, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 275.1222 Da; putative annotation: N/A; putative formula: C11H22N3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325752", "EXTRACTSCAN": "4213", "SCANS": "4213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3910500000-44ee4d4a1b790239355f"}, "peaks": [[50.036499, 52.0], [53.539398, 22.0], [54.5327, 20.0], [58.589199, 24.0], [59.013599, 43.0], [59.836201, 27.0], [62.3512, 23.0], [62.838501, 22.0], [71.013496, 38.0], [72.992798, 77.0], [73.013, 23.0], [74.024696, 120.0], [85.029099, 90.0], [86.032501, 38.0], [95.013603, 31.0], [103.0037, 30.0], [113.016502, 26.0], [113.024399, 576.0], [114.028, 188.0], [120.489197, 23.0], [133.013596, 40.0], [134.531601, 24.0], [154.996399, 33.0], [155.733505, 24.0], [159.116898, 45.0], [160.121506, 79.0], [175.024796, 252.0], [176.028198, 124.0], [182.328293, 30.0], [193.035202, 63.0], [194.0383, 47.0], [205.123596, 44.0], [206.126495, 82.0], [274.114685, 68.0], [282.252594, 63.0], [382.15921, 97.0], [450.313385, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020755 4-Methylumbelliferone|7-hydroxy-4-methylchromen-2-one (delta mass: 67.9034 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.943000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_501:scan:5957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325753", "EXTRACTSCAN": "4214", "SCANS": "4214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-2900000000-1680ac6dfa6c796a2509"}, "peaks": [[50.906502, 42.0], [52.377499, 52.0], [53.6908, 41.0], [54.412498, 49.0], [57.714001, 52.0], [62.3242, 45.0], [65.003098, 192.0], [89.039597, 411.0], [90.971603, 184.0], [91.018997, 86.0], [93.0345, 80.0], [95.050598, 209.0], [97.294098, 59.0], [103.055496, 67.0], [105.034798, 77.0], [118.966202, 531.0], [119.050301, 999.0], [123.045097, 403.0], [130.042892, 102.0], [131.050201, 408.0], [132.021896, 91.0], [133.029694, 876.0], [138.965393, 107.0], [143.303299, 52.0], [147.045105, 461.0], [152.980896, 66.0], [154.960205, 146.0], [175.040207, 579.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 198.162 Da; putative annotation: N/A; putative formula: C12H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325754", "EXTRACTSCAN": "4215", "SCANS": "4215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9702000000-ec5fc4f8ef0bfd9727fc"}, "peaks": [[58.0047, 27.0], [59.012501, 405.0], [68.152496, 17.0], [71.012497, 468.0], [72.991898, 23.0], [85.028198, 31.0], [89.023102, 755.0], [101.023102, 53.0], [113.023201, 95.0], [119.033897, 26.0], [131.033707, 129.0], [149.044495, 189.0], [197.154007, 999.0], [215.164795, 16.0], [347.207794, 442.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 212.1778 Da; putative annotation: N/A; putative formula: C13H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325755", "EXTRACTSCAN": "4216", "SCANS": "4216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9262000000-cfa0371b7203d2f43e7f"}, "peaks": [[58.0047, 17.0], [59.012501, 359.0], [71.012497, 379.0], [72.991898, 15.0], [85.028297, 24.0], [87.007599, 18.0], [89.023003, 718.0], [101.0233, 52.0], [113.023003, 101.0], [119.033897, 22.0], [131.033798, 135.0], [149.044495, 177.0], [197.154297, 13.0], [211.169601, 999.0], [229.181107, 12.0], [297.244812, 11.0], [361.222992, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one (delta mass: 892.2332 Da; putative annotation: N/A; putative formula: C33H48O28)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1485.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3209:scan:206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325756", "EXTRACTSCAN": "4217", "SCANS": "4217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0022490000-ef384366c2a36ce08059"}, "peaks": [[271.027405, 27.0], [299.020111, 319.0], [300.028412, 54.0], [301.034302, 227.0], [302.042206, 41.0], [446.085388, 265.0], [447.092499, 294.0], [448.093689, 86.0], [449.099609, 12.0], [593.151306, 999.0], [594.15802, 274.0], [595.157715, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aloeresin A (delta mass: 1081.3213 Da; putative annotation: N/A; putative formula: C48H63N3O19S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1620.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3212:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325757", "EXTRACTSCAN": "4218", "SCANS": "4218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0539010000-a662ff45e25cd825d41f"}, "peaks": [[119.049202, 141.0], [163.040207, 708.0], [164.041702, 70.0], [189.054993, 10.0], [201.057404, 12.0], [211.076797, 14.0], [213.052597, 40.0], [215.073593, 14.0], [217.054504, 20.0], [231.064896, 51.0], [243.066101, 66.0], [245.077698, 17.0], [255.066696, 99.0], [256.070496, 10.0], [257.085205, 17.0], [259.066193, 14.0], [273.076294, 78.0], [274.081512, 13.0], [275.095612, 11.0], [276.061493, 12.0], [285.077515, 83.0], [286.077606, 23.0], [297.076385, 11.0], [303.087006, 12.0], [315.089203, 51.0], [333.100891, 39.0], [339.085785, 17.0], [375.109009, 999.0], [376.111389, 203.0], [377.115997, 37.0], [389.107086, 25.0], [393.120697, 117.0], [394.123596, 29.0], [539.158081, 206.0], [540.159485, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384983-01!3-[(2S,4S,6R)-6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 378.5997 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.800000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E9_GE9_01_3048:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325758", "EXTRACTSCAN": "4219", "SCANS": "4219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0190000500-ae902a57d347355c04aa"}, "peaks": [[116.480202, 21.0], [126.558403, 23.0], [126.593597, 19.0], [131.060898, 33.0], [140.007004, 33.0], [140.857895, 45.0], [141.064697, 28.0], [169.062805, 30.0], [181.083496, 23.0], [209.003204, 25.0], [210.984802, 28.0], [227.031998, 57.0], [229.047607, 155.0], [255.022995, 125.0], [257.038086, 47.0], [267.026215, 16.0], [282.355194, 18.0], [283.508698, 21.0], [283.641113, 16.0], [283.716309, 35.0], [283.921997, 33.0], [284.031097, 494.0], [284.204315, 10.0], [285.036987, 999.0], [286.052612, 27.0], [287.0513, 22.0], [315.088593, 36.0], [327.05191, 58.0], [354.564514, 13.0], [379.172089, 19.0], [381.1427, 19.0], [572.051208, 18.0], [605.189575, 25.0], [726.348572, 14.0], [753.259888, 30.0], [755.203979, 815.0], [756.210693, 274.0], [756.324097, 13.0], [757.206787, 44.0], [759.218201, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 221.0922 Da; putative annotation: N/A; putative formula: C7H16N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:12192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325759", "EXTRACTSCAN": "4220", "SCANS": "4220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9505000000-927fa6a19af88ea356ea"}, "peaks": [[40.500301, 48.0], [41.354801, 55.0], [44.998299, 272.0], [50.281799, 45.0], [59.013901, 562.0], [71.014297, 201.0], [74.4627, 46.0], [83.014198, 47.0], [89.024597, 555.0], [101.024902, 207.0], [109.039902, 51.0], [113.025101, 98.0], [119.035301, 177.0], [143.035599, 52.0], [161.046707, 97.0], [179.055893, 440.0], [355.125397, 999.0], [355.194397, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 264.0224 Da; putative annotation: N/A; putative formula: C9H13O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_13_HILICneg:scan:13944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325760", "EXTRACTSCAN": "4221", "SCANS": "4221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-9503000000-a2600451a5cd912c305a"}, "peaks": [[53.7911, 143.0], [59.014099, 635.0], [59.698399, 173.0], [66.327698, 165.0], [71.014099, 435.0], [89.024696, 677.0], [98.963799, 158.0], [101.024803, 338.0], [113.0252, 276.0], [119.018501, 161.0], [119.035599, 239.0], [157.048401, 145.0], [179.058105, 242.0], [203.248795, 161.0], [383.119904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 841.9411 Da; putative annotation: N/A; putative formula: C21H38N4O7S12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1183.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325761", "EXTRACTSCAN": "4222", "SCANS": "4222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0219000400-2ceae88aa1a53bc081e8"}, "peaks": [[84.989197, 23.0], [89.022697, 41.0], [101.022797, 33.0], [113.023201, 24.0], [119.033302, 29.0], [126.9039, 24.0], [143.033798, 20.0], [152.994705, 21.0], [161.044495, 34.0], [179.055298, 143.0], [255.233398, 173.0], [281.247406, 71.0], [282.252594, 16.0], [283.241913, 33.0], [283.264587, 25.0], [303.231598, 302.0], [304.236298, 14.0], [327.231598, 124.0], [328.236206, 18.0], [331.263489, 19.0], [341.107697, 999.0], [377.086212, 62.0], [391.224213, 11.0], [417.240601, 18.0], [419.25589, 13.0], [480.310791, 45.0], [695.463379, 35.0], [744.551514, 12.0], [745.562378, 11.0], [753.535278, 16.0], [766.539978, 417.0], [790.541016, 239.0], [840.547607, 13.0], [1182.846802, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 264.0458 Da; putative annotation: N/A; putative formula: C13H12O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:8288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325762", "EXTRACTSCAN": "4223", "SCANS": "4223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4947100000-de73d3b4d230a227f554"}, "peaks": [[53.521702, 29.0], [53.549198, 25.0], [57.510502, 27.0], [59.0131, 28.0], [64.384598, 27.0], [68.995102, 325.0], [69.2379, 27.0], [71.013199, 34.0], [71.181801, 25.0], [75.181999, 30.0], [76.031502, 25.0], [82.295601, 26.0], [82.973801, 28.0], [83.049698, 142.0], [89.023697, 34.0], [92.090897, 29.0], [93.073898, 28.0], [103.430496, 29.0], [109.029297, 59.0], [110.975601, 81.0], [112.971497, 48.0], [112.985397, 999.0], [114.934097, 38.0], [115.003403, 62.0], [121.029198, 216.0], [125.0243, 44.0], [147.044998, 64.0], [169.014206, 105.0], [170.016403, 32.0], [179.071503, 68.0], [205.086899, 608.0], [206.090698, 65.0], [221.355301, 30.0], [223.970795, 30.0], [227.068893, 108.0], [228.185196, 29.0], [279.556702, 31.0], [327.12381, 935.0], [328.128204, 206.0], [340.187592, 35.0], [349.105499, 267.0], [350.110199, 42.0], [395.873596, 35.0], [441.697296, 37.0], [477.176514, 137.0], [499.157288, 68.0], [534.259827, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 262.1049 Da; putative annotation: N/A; putative formula: C11H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:11117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325763", "EXTRACTSCAN": "4224", "SCANS": "4224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c30-5955000000-ed8690fd3ad02036971f"}, "peaks": [[54.7836, 49.0], [56.535, 47.0], [57.844501, 57.0], [58.183701, 67.0], [59.200699, 49.0], [59.354401, 62.0], [59.386501, 51.0], [70.103897, 49.0], [70.335197, 54.0], [71.013199, 67.0], [71.965698, 53.0], [75.754501, 58.0], [83.049896, 517.0], [88.262001, 60.0], [90.074097, 60.0], [91.912903, 144.0], [91.915497, 113.0], [102.5298, 72.0], [109.029404, 85.0], [112.985703, 339.0], [119.446602, 60.0], [121.029404, 643.0], [125.024399, 91.0], [147.045197, 135.0], [167.796097, 62.0], [169.014206, 187.0], [179.071396, 86.0], [180.916504, 61.0], [189.056, 75.0], [189.092102, 419.0], [195.237503, 70.0], [200.9758, 59.0], [205.086807, 999.0], [206.090698, 127.0], [263.575897, 61.0], [278.153992, 70.0], [282.943604, 69.0], [287.39801, 66.0], [299.990814, 68.0], [300.998596, 78.0], [311.128113, 297.0], [327.123413, 885.0], [328.127289, 129.0], [359.992706, 62.0], [367.24649, 75.0], [420.975586, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of galactose-1-phosphate CollisionEnergy:102040 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_G3_n:scan:20", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325764", "EXTRACTSCAN": "4225", "SCANS": "4225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9281000000-be9456c44a58bde80799"}, "peaks": [[62.989601, 15.0], [68.3405, 17.0], [72.991898, 15.0], [78.957603, 819.0], [80.649002, 15.0], [84.903099, 16.0], [96.968201, 484.0], [98.033897, 14.0], [102.947502, 44.0], [112.145699, 16.0], [130.516205, 17.0], [138.979095, 161.0], [141.528305, 18.0], [146.937302, 93.0], [183.916794, 17.0], [190.928101, 26.0], [201.360107, 19.0], [217.5215, 17.0], [241.011795, 282.0], [248.987, 18.0], [259.022614, 999.0], [290.520386, 20.0], [326.187714, 154.0], [327.179199, 45.0], [327.193909, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 261.129 Da; putative annotation: N/A; putative formula: C15H20NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Final:scan:8050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325765", "EXTRACTSCAN": "4226", "SCANS": "4226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-7900000000-8bcdeb1594065d07e601"}, "peaks": [[59.013199, 437.0], [60.016499, 19.0], [71.013298, 343.0], [72.016701, 25.0], [73.028999, 23.0], [83.013496, 12.0], [85.029198, 55.0], [87.0084, 24.0], [89.024101, 999.0], [90.027496, 67.0], [91.028397, 14.0], [95.013702, 10.0], [99.008598, 17.0], [101.0242, 346.0], [102.027603, 30.0], [113.024399, 218.0], [114.027702, 24.0], [119.034897, 250.0], [120.0382, 20.0], [125.0243, 22.0], [129.019196, 16.0], [131.034897, 617.0], [132.038193, 69.0], [133.038803, 10.0], [143.034805, 64.0], [149.045303, 297.0], [150.048706, 30.0], [161.045395, 72.0], [179.055893, 215.0], [180.059204, 26.0], [191.056, 213.0], [192.059296, 39.0], [247.024597, 21.0], [251.077103, 13.0], [261.134003, 66.0], [262.137085, 15.0], [393.176086, 51.0], [394.179413, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 151.9211 Da; putative annotation: N/A; putative formula: C6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.946000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:4129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325766", "EXTRACTSCAN": "4227", "SCANS": "4227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2922000000-15e9592b9e054312b03d"}, "peaks": [[57.033199, 28.0], [59.017799, 58.0], [71.013702, 95.0], [85.031998, 174.0], [89.025803, 71.0], [95.014198, 184.0], [99.010597, 270.0], [112.940598, 856.0], [113.0242, 999.0], [114.725304, 40.0], [114.935501, 210.0], [124.011902, 378.0], [175.026199, 200.0], [288.966095, 257.0], [290.967285, 322.0], [293.156891, 258.0], [326.938507, 682.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 80.051 Da; putative annotation: N/A; putative formula: C3H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH3-0803-NEG:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325767", "EXTRACTSCAN": "4228", "SCANS": "4228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009m-8589000000-a5e4df1b07bde424f679"}, "peaks": [[75.008598, 39.0], [78.959702, 435.0], [96.968498, 889.0], [111.008598, 12.0], [134.981094, 39.0], [138.984299, 106.0], [147.028198, 14.0], [158.926193, 352.0], [165.0401, 94.0], [168.991394, 95.0], [176.938705, 209.0], [191.044006, 62.0], [220.032303, 17.0], [222.9991, 243.0], [241.011307, 999.0], [259.01889, 136.0], [320.977997, 352.0], [338.990906, 824.0], [339.066803, 260.0], [339.085297, 42.0], [339.107086, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-Glu (delta mass: 97.9764 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S3_W1:scan:2962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325768", "EXTRACTSCAN": "4229", "SCANS": "4229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0890000000-3aeefb24a6aac1315db3"}, "peaks": [[78.958199, 13.0], [84.046402, 10.0], [88.040199, 22.0], [96.969704, 12.0], [101.071098, 23.0], [102.0569, 36.0], [115.0877, 34.0], [127.051598, 109.0], [128.035507, 248.0], [144.076202, 23.0], [145.061096, 302.0], [145.097305, 18.0], [146.045197, 91.0], [155.077606, 15.0], [167.046906, 119.0], [170.043793, 16.0], [186.1259, 50.0], [194.948898, 10.0], [212.107101, 18.0], [225.083099, 11.0], [226.117706, 11.0], [230.117294, 74.0], [256.093201, 78.0], [274.105988, 999.0], [274.132111, 12.0], [372.079315, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 190.0486 Da; putative annotation: N/A; putative formula: C8H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325769", "EXTRACTSCAN": "4230", "SCANS": "4230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-5910010000-9bbca8233c72b1c59e38"}, "peaks": [[52.099899, 94.0], [59.012699, 513.0], [71.012802, 487.0], [74.023804, 128.0], [75.007698, 377.0], [85.028801, 170.0], [87.007797, 408.0], [89.023499, 992.0], [99.008102, 122.0], [101.0233, 707.0], [113.023499, 627.0], [114.054901, 695.0], [115.058601, 143.0], [116.927902, 190.0], [117.018402, 312.0], [119.033997, 307.0], [128.034103, 351.0], [131.034302, 438.0], [143.034195, 202.0], [149.044693, 195.0], [150.637405, 94.0], [161.044601, 373.0], [179.055603, 572.0], [192.133301, 106.0], [220.406998, 103.0], [220.427994, 188.0], [221.065903, 230.0], [233.222198, 98.0], [237.061203, 153.0], [263.077393, 176.0], [306.2005, 154.0], [317.143707, 106.0], [335.798492, 112.0], [341.112305, 212.0], [413.23761, 100.0], [531.15448, 999.0], [531.23468, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 272.0778 Da; putative annotation: N/A; putative formula: C18H12N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_H:scan:566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325770", "EXTRACTSCAN": "4231", "SCANS": "4231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-cf15bda7f481709029c9"}, "peaks": [[67.199699, 10.0], [79.957001, 75.0], [80.9645, 137.0], [135.045898, 17.0], [159.516403, 13.0], [181.504303, 14.0], [212.002396, 999.0], [213.005493, 68.0], [215.002304, 45.0], [240.714798, 15.0], [249.088196, 22.0], [279.991394, 17.0], [308.119812, 74.0], [315.470093, 14.0], [348.111786, 14.0], [415.063599, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl trans-caffeate (delta mass: 372.0838 Da; putative annotation: N/A; putative formula: C11H20N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325771", "EXTRACTSCAN": "4232", "SCANS": "4232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0960000000-feba72dd9b301be772f2"}, "peaks": [[72.9916, 17.0], [109.028198, 10.0], [133.028107, 76.0], [134.036102, 27.0], [135.043793, 469.0], [136.047394, 11.0], [137.022995, 40.0], [139.039001, 13.0], [161.023193, 198.0], [177.018707, 13.0], [178.026306, 19.0], [179.033905, 534.0], [180.037598, 12.0], [192.041504, 10.0], [193.049805, 48.0], [197.0448, 24.0], [207.065399, 999.0], [208.068802, 32.0], [339.049194, 13.0], [373.09259, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 359.1153 Da; putative annotation: N/A; putative formula: C14H21N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "618.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:1968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325772", "EXTRACTSCAN": "4233", "SCANS": "4233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0951000000-a7a8448c0d498a060f97"}, "peaks": [[82.028503, 26.0], [85.6866, 24.0], [93.605698, 25.0], [94.059402, 21.0], [99.2742, 24.0], [113.035202, 25.0], [116.070503, 70.0], [127.050003, 32.0], [128.033997, 999.0], [130.085999, 466.0], [130.0952, 38.0], [180.103195, 29.0], [197.128204, 122.0], [210.042694, 27.0], [223.088699, 21.0], [223.106995, 126.0], [226.119293, 41.0], [227.104095, 66.0], [241.118607, 197.0], [259.129913, 569.0], [296.198486, 28.0], [340.188812, 133.0], [358.198486, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325773", "EXTRACTSCAN": "4234", "SCANS": "4234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0908000000-b496c0c6b2431ffe1bff"}, "peaks": [[126.090698, 19.0], [130.0858, 98.0], [161.095901, 21.0], [163.111496, 883.0], [169.0858, 10.0], [191.106598, 25.0], [276.196686, 79.0], [294.208313, 13.0], [320.186615, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 348.0991 Da; putative annotation: N/A; putative formula: C13H20N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_I:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325774", "EXTRACTSCAN": "4235", "SCANS": "4235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4920000000-b3159b4bea98c4179ba4"}, "peaks": [[54.0564, 20.0], [59.012901, 68.0], [61.281601, 23.0], [61.987598, 298.0], [68.4142, 25.0], [71.013298, 46.0], [72.9925, 56.0], [85.028999, 236.0], [86.5214, 27.0], [95.013802, 117.0], [113.0243, 999.0], [123.501503, 26.0], [135.2146, 30.0], [141.001907, 137.0], [175.024597, 415.0], [196.100098, 29.0], [198.059402, 145.0], [218.989197, 36.0], [284.096588, 433.0], [387.991791, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 463.4368 Da; putative annotation: N/A; putative formula: C26H53N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:LIPID_STD_MIX_FDR_1_2mix_all_10_CE20_neg:scan:6047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325775", "EXTRACTSCAN": "4236", "SCANS": "4236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001u-9700606000-0d396387429bcdcac936"}, "peaks": [[59.012501, 369.0], [61.417999, 31.0], [61.970501, 32.0], [71.012604, 270.0], [73.389999, 60.0], [76.693001, 29.0], [89.0233, 618.0], [96.129402, 31.0], [101.0233, 299.0], [113.023499, 158.0], [119.033997, 333.0], [128.039597, 34.0], [132.831497, 32.0], [143.034805, 54.0], [149.045502, 41.0], [179.055893, 171.0], [199.170807, 39.0], [216.527893, 33.0], [308.833099, 32.0], [480.376892, 50.0], [480.441315, 999.0], [636.834473, 41.0], [642.39563, 46.0], [642.495178, 941.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 635.6203 Da; putative annotation: N/A; putative formula: C37H77N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.676000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325776", "EXTRACTSCAN": "4237", "SCANS": "4237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9400001000-cf8830f892c3e2505a38"}, "peaks": [[58.004902, 13.0], [59.012699, 965.0], [71.012802, 632.0], [72.991997, 18.0], [73.028503, 20.0], [83.012802, 20.0], [85.028503, 37.0], [87.007797, 31.0], [89.023499, 999.0], [95.013, 27.0], [101.023598, 689.0], [113.023697, 287.0], [119.034401, 258.0], [131.034393, 40.0], [143.034607, 43.0], [149.045395, 24.0], [161.045502, 27.0], [179.055801, 33.0], [282.279785, 116.0], [309.280792, 12.0], [323.331512, 105.0], [351.328186, 16.0], [369.337494, 36.0], [394.368286, 29.0], [634.615601, 268.0], [652.626282, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 154.0972 Da; putative annotation: N/A; putative formula: C5H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:6861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325777", "EXTRACTSCAN": "4238", "SCANS": "4238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kar-9514000000-0bc6486468c9cb81c514"}, "peaks": [[59.012402, 856.0], [71.012398, 286.0], [78.121696, 47.0], [78.957397, 61.0], [79.822899, 47.0], [85.027802, 63.0], [87.007202, 480.0], [88.039001, 65.0], [89.022797, 511.0], [101.022903, 300.0], [110.974098, 55.0], [113.023003, 151.0], [116.926903, 67.0], [119.033302, 252.0], [141.016098, 55.0], [153.090103, 358.0], [168.912796, 82.0], [169.009705, 217.0], [193.0457, 45.0], [217.002106, 49.0], [222.820297, 80.0], [250.257401, 49.0], [250.922501, 50.0], [251.005798, 122.0], [332.760193, 82.0], [333.082397, 81.0], [333.154907, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyldihydrosphingosine (delta mass: 272.2831 Da; putative annotation: N/A; putative formula: C12H32N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "614.584000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:28M.N18:scan:14127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325778", "EXTRACTSCAN": "4239", "SCANS": "4239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1039010000-e15e873bf7a23529d4ce"}, "peaks": [[57.033901, 32.0], [58.029099, 25.0], [59.0126, 38.0], [59.014198, 32.0], [84.044403, 206.0], [100.039001, 52.0], [225.220596, 16.0], [225.223694, 17.0], [239.236404, 205.0], [239.252197, 16.0], [268.264496, 44.0], [280.262787, 28.0], [294.278412, 265.0], [296.259613, 33.0], [296.264801, 15.0], [300.289612, 103.0], [300.302002, 21.0], [310.274506, 334.0], [310.292511, 17.0], [324.288086, 26.0], [328.283905, 189.0], [328.300507, 14.0], [342.299286, 999.0], [343.306213, 50.0], [343.313812, 13.0], [536.504883, 22.0], [536.512024, 24.0], [554.515808, 178.0], [554.530212, 16.0], [555.510986, 14.0], [555.52301, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 300.1047 Da; putative annotation: N/A; putative formula: C15H16N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:4926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325779", "EXTRACTSCAN": "4240", "SCANS": "4240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900500000-a380c7ff54c1a2f95582"}, "peaks": [[61.988602, 21.0], [71.014297, 51.0], [72.017403, 11.0], [72.993599, 37.0], [73.029999, 50.0], [85.030098, 269.0], [86.033401, 74.0], [89.024902, 18.0], [95.014503, 96.0], [96.017799, 35.0], [101.025002, 12.0], [113.0252, 815.0], [114.028603, 279.0], [115.004402, 31.0], [116.007896, 13.0], [131.035797, 27.0], [133.015305, 68.0], [134.018707, 21.0], [175.026199, 272.0], [176.029495, 127.0], [191.109406, 56.0], [192.112793, 98.0], [193.037201, 24.0], [194.040298, 11.0], [236.103104, 11.0], [411.133392, 24.0], [412.136688, 999.0], [435.091187, 12.0], [455.098785, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 268.0793 Da; putative annotation: N/A; putative formula: C7H4N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_7:scan:5478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325780", "EXTRACTSCAN": "4241", "SCANS": "4241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-3e9e9bf49295bf2dbed2"}, "peaks": [[59.012798, 17.0], [71.012703, 16.0], [72.991798, 14.0], [75.0075, 76.0], [87.0075, 24.0], [89.023102, 27.0], [96.0084, 17.0], [101.023102, 12.0], [103.002701, 17.0], [112.984497, 43.0], [113.0233, 23.0], [113.034103, 13.0], [119.5812, 11.0], [128.034195, 44.0], [129.018295, 54.0], [130.991302, 43.0], [150.997299, 22.0], [177.0392, 39.0], [193.034897, 40.0], [194.037796, 26.0], [195.050201, 999.0], [195.070999, 19.0], [196.053894, 36.0], [204.550507, 13.0], [218.895599, 22.0], [233.046799, 11.0], [267.069214, 18.0], [288.988098, 13.0], [309.649689, 12.0], [374.119904, 19.0], [462.9841, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 644.8637 Da; putative annotation: N/A; putative formula: C14H15NO16S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.899000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325781", "EXTRACTSCAN": "4242", "SCANS": "4242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9600000000-f8be6a75b5f52d20140b"}, "peaks": [[59.013802, 269.0], [71.014, 562.0], [71.028198, 28.0], [72.993301, 463.0], [73.029602, 84.0], [75.008904, 441.0], [79.0728, 27.0], [83.013901, 62.0], [84.300201, 36.0], [85.029701, 499.0], [87.008904, 169.0], [89.024597, 147.0], [89.407997, 28.0], [95.014, 124.0], [99.009003, 271.0], [101.024597, 62.0], [101.418999, 33.0], [103.003899, 160.0], [105.431396, 31.0], [110.606201, 33.0], [111.009003, 37.0], [111.685898, 30.0], [113.024597, 999.0], [113.028, 21.0], [113.960197, 31.0], [114.028099, 48.0], [115.003899, 100.0], [117.019402, 37.0], [131.035294, 71.0], [134.470306, 33.0], [143.707901, 36.0], [157.014404, 43.0], [175.024994, 139.0], [193.035797, 288.0], [195.291199, 31.0], [217.208893, 142.0], [247.928299, 36.0], [351.057404, 241.0], [455.108307, 31.0], [485.135101, 35.0], [837.396179, 179.0], [838.392212, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 1107.1705 Da; putative annotation: N/A; putative formula: C76H150N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1434.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:8154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325782", "EXTRACTSCAN": "4243", "SCANS": "4243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3596200000-ace0c353a464ff007656"}, "peaks": [[51.8554, 42.0], [55.429798, 37.0], [57.838902, 37.0], [58.117901, 43.0], [61.8587, 36.0], [61.995098, 35.0], [65.506798, 34.0], [66.416199, 34.0], [67.462303, 36.0], [77.296997, 37.0], [80.412003, 36.0], [83.049797, 116.0], [87.528397, 45.0], [89.024101, 114.0], [95.872597, 40.0], [100.618698, 40.0], [103.450104, 39.0], [109.029602, 66.0], [121.029404, 229.0], [125.024399, 88.0], [147.045395, 69.0], [166.998703, 72.0], [169.013901, 280.0], [169.072693, 41.0], [179.071396, 159.0], [191.034805, 102.0], [193.014099, 47.0], [205.050201, 57.0], [205.086899, 810.0], [206.090805, 122.0], [228.643799, 46.0], [235.024399, 79.0], [249.040604, 151.0], [259.994904, 54.0], [261.003906, 370.0], [293.030914, 158.0], [299.941711, 48.0], [327.123596, 999.0], [328.127014, 234.0], [366.255096, 47.0], [477.177185, 351.0], [478.17981, 53.0], [580.744385, 44.0], [626.123901, 46.0], [672.29718, 55.0], [843.375671, 51.0], [869.093079, 45.0], [1394.585205, 58.0], [1405.609253, 51.0], [1433.086304, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bellericagenin B (delta mass: 520.3198 Da; putative annotation: N/A; putative formula: C34H48S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1039.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_GG11_01_8347:scan:414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325783", "EXTRACTSCAN": "4244", "SCANS": "4244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0000190000-a80631e6cf4d234675db"}, "peaks": [[377.284912, 12.0], [407.297791, 68.0], [455.319611, 10.0], [457.33429, 27.0], [473.328613, 13.0], [489.32309, 19.0], [501.322113, 23.0], [519.33429, 999.0], [520.337524, 155.0], [1039.670776, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 84.0204 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:7589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325784", "EXTRACTSCAN": "4245", "SCANS": "4245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9520000000-6040d1ecc1be1b96a11a"}, "peaks": [[55.0186, 79.0], [56.688301, 18.0], [57.034302, 50.0], [58.005798, 71.0], [59.013599, 765.0], [59.016998, 28.0], [59.383801, 15.0], [64.1959, 15.0], [69.034401, 46.0], [71.009201, 35.0], [71.013702, 999.0], [72.992996, 132.0], [73.029404, 255.0], [76.636398, 15.0], [77.2118, 21.0], [81.034203, 28.0], [82.888603, 18.0], [83.013603, 134.0], [85.029198, 173.0], [87.0084, 79.0], [89.0242, 571.0], [95.013397, 50.0], [97.029503, 219.0], [99.008598, 57.0], [101.0243, 761.0], [113.0242, 258.0], [115.039597, 64.0], [116.483498, 18.0], [119.034698, 231.0], [119.043098, 25.0], [125.024002, 51.0], [130.781006, 19.0], [131.034698, 54.0], [137.986603, 18.0], [143.034393, 155.0], [149.0457, 32.0], [157.750595, 17.0], [161.045197, 353.0], [179.055695, 290.0], [218.440796, 38.0], [218.462708, 16.0], [221.066406, 764.0], [238.070099, 18.0], [243.574707, 17.0], [263.076813, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 268.3042 Da; putative annotation: N/A; putative formula: C16H36N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:3356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325785", "EXTRACTSCAN": "4246", "SCANS": "4246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0490000000-e9f1f9f63e2923c4d2b4"}, "peaks": [[135.029495, 462.0], [135.054398, 10.0], [136.032806, 12.0], [267.071808, 999.0], [268.075012, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 375.9872 Da; putative annotation: N/A; putative formula: C21H12O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:3438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325786", "EXTRACTSCAN": "4247", "SCANS": "4247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0942300000-a278c02132c6f4d58c76"}, "peaks": [[78.957703, 30.0], [92.023903, 19.0], [101.022499, 18.0], [105.539101, 11.0], [113.022598, 36.0], [124.006203, 11.0], [135.029404, 999.0], [150.0401, 18.0], [157.011398, 237.0], [159.927094, 41.0], [177.937103, 14.0], [198.9384, 13.0], [206.959503, 10.0], [216.949097, 12.0], [217.932907, 93.0], [218.940308, 32.0], [221.928101, 58.0], [222.937302, 49.0], [235.943497, 64.0], [264.9487, 13.0], [267.072113, 115.0], [282.081787, 23.0], [289.053192, 295.0], [349.073212, 12.0], [353.973297, 60.0], [354.978088, 25.0], [371.980896, 197.0], [372.029114, 17.0], [429.122986, 118.0], [451.105286, 384.0], [467.016907, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 238.1572 Da; putative annotation: N/A; putative formula: C14H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_57_T10_NEG:scan:1498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325787", "EXTRACTSCAN": "4248", "SCANS": "4248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9210000000-a3977b807b74a3b5ac2f"}, "peaks": [[57.033699, 131.0], [57.0341, 159.0], [59.013, 195.0], [59.0135, 212.0], [59.013901, 141.0], [71.012497, 276.0], [71.0131, 459.0], [71.013603, 548.0], [71.014198, 394.0], [71.014801, 215.0], [72.992104, 196.0], [72.992699, 266.0], [72.993301, 216.0], [75.007202, 189.0], [75.007797, 347.0], [75.0084, 491.0], [75.009003, 424.0], [75.009598, 254.0], [85.027901, 307.0], [85.028603, 541.0], [85.029404, 727.0], [85.030098, 587.0], [85.0308, 346.0], [87.008499, 140.0], [87.009201, 131.0], [95.013199, 137.0], [95.014099, 155.0], [96.958099, 256.0], [96.959, 469.0], [96.9599, 657.0], [96.9608, 557.0], [96.9618, 332.0], [99.007301, 141.0], [99.008202, 222.0], [99.009102, 230.0], [99.010101, 148.0], [113.021896, 375.0], [113.023003, 701.0], [113.024101, 999.0], [113.025299, 872.0], [113.026398, 529.0], [113.027603, 213.0], [237.1436, 277.0], [237.147003, 455.0], [237.150497, 510.0], [237.1539, 353.0], [237.157394, 187.0], [413.208008, 165.0], [413.216003, 210.0], [413.223907, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Metoprolol acid (delta mass: 195.9547 Da; putative annotation: N/A; putative formula: C2H4N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D4_NEG:scan:3089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325788", "EXTRACTSCAN": "4249", "SCANS": "4249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0693000000-9293f8af2768b3990cda"}, "peaks": [[106.041702, 282.0], [107.0495, 280.0], [114.0914, 11.0], [121.065102, 189.0], [123.044197, 26.0], [156.990097, 35.0], [173.472504, 19.0], [188.994797, 48.0], [222.148697, 999.0], [266.138397, 281.0], [304.094086, 62.0], [364.11499, 464.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 320.2202 Da; putative annotation: N/A; putative formula: C16H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_GG11_01_3241:scan:499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325789", "EXTRACTSCAN": "4250", "SCANS": "4250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0119000000-4eac0c1bbabab097bb7a"}, "peaks": [[183.000702, 63.0], [197.026993, 52.0], [198.028702, 52.0], [293.055389, 134.0], [324.699005, 41.0], [324.946014, 42.0], [325.185394, 999.0], [326.181488, 101.0], [624.062622, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Violaceic acid (delta mass: 448.1409 Da; putative annotation: N/A; putative formula: C22H29N2O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_GG3_01_3137:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325790", "EXTRACTSCAN": "4251", "SCANS": "4251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-da393e391c7e7111753f"}, "peaks": [[74.022102, 30.0], [102.927399, 68.0], [106.317497, 34.0], [137.023697, 179.0], [139.801804, 42.0], [173.023102, 73.0], [211.044601, 51.0], [233.039795, 67.0], [243.068207, 77.0], [244.065796, 60.0], [255.029404, 170.0], [286.477814, 96.0], [287.055389, 999.0], [288.060486, 64.0], [297.328186, 118.0], [307.003693, 70.0], [531.105774, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 116.0182 Da; putative annotation: N/A; putative formula: C8H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_I:scan:1010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325791", "EXTRACTSCAN": "4252", "SCANS": "4252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0960000000-43dc92e7a7fda55bc24a"}, "peaks": [[59.013199, 42.0], [63.9618, 21.0], [64.969704, 41.0], [73.028999, 11.0], [79.956703, 12.0], [92.0504, 33.0], [93.034599, 23.0], [105.996696, 13.0], [107.050301, 56.0], [109.065804, 16.0], [118.066299, 45.0], [120.081902, 291.0], [122.0373, 54.0], [123.045502, 32.0], [127.058701, 11.0], [137.024399, 28.0], [141.001694, 332.0], [164.071793, 347.0], [164.927505, 14.0], [165.0746, 13.0], [170.035599, 18.0], [171.029694, 12.0], [171.048599, 267.0], [176.997696, 20.0], [184.043793, 232.0], [185.046997, 11.0], [197.003601, 25.0], [198.059601, 76.0], [213.092606, 14.0], [214.054199, 19.0], [215.060104, 26.0], [228.033707, 999.0], [229.036804, 56.0], [229.143906, 26.0], [241.040207, 12.0], [241.144608, 26.0], [255.160004, 11.0], [281.174896, 13.0], [299.150085, 23.0], [299.18631, 95.0], [300.054688, 109.0], [300.090912, 42.0], [300.188293, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325792", "EXTRACTSCAN": "4253", "SCANS": "4253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-4900000000-1e0a32e0dda5a5ff6372"}, "peaks": [[57.033798, 45.0], [59.013199, 251.0], [71.013397, 119.0], [72.992401, 16.0], [73.028801, 20.0], [74.0242, 376.0], [75.008202, 154.0], [85.029099, 666.0], [87.0084, 149.0], [89.023903, 53.0], [95.013603, 152.0], [96.959801, 261.0], [98.955803, 19.0], [99.008499, 250.0], [103.003502, 66.0], [107.0504, 23.0], [111.008797, 486.0], [112.012199, 18.0], [113.024399, 999.0], [114.027802, 20.0], [115.003197, 50.0], [117.019402, 82.0], [124.007301, 28.0], [129.019501, 96.0], [131.0345, 23.0], [135.045197, 627.0], [136.048203, 23.0], [140.035904, 20.0], [144.066605, 976.0], [146.960907, 98.0], [149.986603, 249.0], [162.021606, 15.0], [164.034805, 17.0], [173.009201, 20.0], [174.955994, 230.0], [175.025406, 111.0], [178.073807, 46.0], [191.019699, 498.0], [191.037292, 17.0], [192.023407, 26.0], [200.002594, 18.0], [227.996094, 19.0], [243.992706, 16.0], [254.880005, 24.0], [268.026398, 79.0], [282.875885, 31.0], [310.09491, 15.0], [311.043915, 26.0], [311.080414, 24.0], [311.121887, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_128:scan:1323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325793", "EXTRACTSCAN": "4254", "SCANS": "4254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0920000000-349ce156638f4ff77ad7"}, "peaks": [[87.544197, 17.0], [100.3358, 16.0], [133.013199, 43.0], [139.885498, 20.0], [150.040497, 999.0], [266.087708, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 404.2175 Da; putative annotation: N/A; putative formula: C27H32OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325794", "EXTRACTSCAN": "4255", "SCANS": "4255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-2908140000-3956ce2932d62f018584"}, "peaks": [[54.893002, 13.0], [59.013599, 26.0], [71.013702, 53.0], [75.008598, 30.0], [83.860397, 14.0], [85.029404, 64.0], [95.013603, 32.0], [99.008797, 19.0], [99.065903, 14.0], [103.0037, 49.0], [113.024399, 505.0], [113.030701, 11.0], [129.018402, 20.0], [145.1689, 16.0], [175.024704, 432.0], [186.050797, 13.0], [200.690994, 15.0], [243.012894, 19.0], [243.307907, 13.0], [258.169189, 15.0], [270.861694, 16.0], [335.189209, 13.0], [335.222992, 999.0], [396.018707, 16.0], [403.210297, 209.0], [415.517609, 19.0], [511.254211, 202.0], [533.239075, 32.0], [553.073792, 16.0], [579.242004, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 460.1841 Da; putative annotation: N/A; putative formula: C23H28N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325795", "EXTRACTSCAN": "4256", "SCANS": "4256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-1901000000-a95bffb6ea4d5fa1ca72"}, "peaks": [[57.034199, 16.0], [58.005699, 11.0], [59.0135, 60.0], [68.434097, 12.0], [71.013702, 42.0], [72.992996, 20.0], [73.029198, 17.0], [75.008499, 47.0], [85.029297, 197.0], [89.024399, 29.0], [92.061996, 21.0], [95.013802, 93.0], [99.008301, 60.0], [99.893204, 13.0], [103.003799, 67.0], [113.016098, 17.0], [113.024399, 999.0], [113.032402, 24.0], [117.019096, 31.0], [129.019196, 23.0], [131.035004, 17.0], [135.045197, 13.0], [145.061798, 274.0], [151.076401, 13.0], [157.013901, 20.0], [175.024597, 460.0], [175.039993, 20.0], [180.952393, 14.0], [193.035095, 283.0], [195.047607, 29.0], [195.051895, 12.0], [195.066101, 843.0], [198.697998, 13.0], [263.103912, 271.0], [371.09729, 303.0], [371.137512, 38.0], [386.482086, 14.0], [426.04599, 15.0], [556.688782, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 217.0949 Da; putative annotation: N/A; putative formula: C9H15NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325796", "EXTRACTSCAN": "4257", "SCANS": "4257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2903000000-02aed70fea71f070d451"}, "peaks": [[50.892101, 38.0], [60.029499, 49.0], [84.705101, 48.0], [85.029404, 253.0], [89.092003, 42.0], [95.013603, 66.0], [98.733803, 41.0], [99.008698, 86.0], [103.003197, 77.0], [113.0243, 999.0], [117.590599, 40.0], [122.927101, 49.0], [124.993202, 49.0], [144.030106, 163.0], [150.055801, 227.0], [175.024399, 349.0], [216.086594, 71.0], [224.471405, 50.0], [320.832397, 55.0], [326.088287, 671.0], [395.805389, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 33.0004 Da; putative annotation: N/A; putative formula: C3H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.505000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_16.12:scan:2418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325797", "EXTRACTSCAN": "4258", "SCANS": "4258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090070000-04f6be6f8d00012ab837"}, "peaks": [[237.221497, 316.0], [250.263306, 13.0], [253.251205, 25.0], [254.248199, 118.0], [255.231903, 81.0], [263.237701, 107.0], [266.247711, 30.0], [268.265106, 29.0], [280.264893, 664.0], [294.241608, 13.0], [296.259186, 111.0], [298.27121, 14.0], [391.234894, 39.0], [488.483002, 149.0], [504.478699, 116.0], [506.494293, 198.0], [536.50238, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyacetophenone (delta mass: 79.9599 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_14_Top10_posneg_neg:scan:1463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325798", "EXTRACTSCAN": "4259", "SCANS": "4259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-385f7cafe65e58793f16"}, "peaks": [[79.956703, 23.0], [79.957001, 38.0], [79.957397, 45.0], [79.957703, 33.0], [96.9599, 21.0], [96.960297, 22.0], [108.020897, 28.0], [108.0214, 46.0], [108.022003, 52.0], [108.022499, 36.0], [109.028099, 31.0], [109.028603, 71.0], [109.029198, 114.0], [109.029701, 128.0], [109.030296, 88.0], [109.0308, 45.0], [109.048599, 22.0], [109.049202, 23.0], [111.0084, 23.0], [111.008904, 27.0], [123.008301, 24.0], [123.009003, 29.0], [123.009598, 21.0], [124.0159, 28.0], [124.016502, 40.0], [124.017197, 35.0], [136.0168, 24.0], [151.036102, 25.0], [151.037003, 72.0], [151.037903, 256.0], [151.038803, 576.0], [151.039597, 922.0], [151.040497, 999.0], [151.041397, 677.0], [151.042297, 351.0], [151.043198, 103.0], [151.044006, 30.0], [151.057205, 21.0], [151.058105, 44.0], [151.059006, 69.0], [151.059906, 75.0], [151.060699, 50.0], [151.0616, 25.0], [151.076599, 23.0], [230.993393, 40.0], [230.995102, 79.0], [230.996704, 121.0], [230.998398, 116.0], [231.000107, 73.0], [231.001694, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 59.9501 Da; putative annotation: N/A; putative formula: CO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:16398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325799", "EXTRACTSCAN": "4260", "SCANS": "4260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0309000000-67454b8d125f85b1d806"}, "peaks": [[84.9384, 13.0], [116.927902, 13.0], [136.910202, 19.0], [160.841507, 13.0], [170.005203, 23.0], [183.011993, 295.0], [184.009094, 29.0], [185.009003, 55.0], [190.848602, 19.0], [197.029099, 25.0], [208.824799, 10.0], [239.070099, 11.0], [325.1828, 999.0], [327.179108, 257.0], [339.203888, 61.0], [346.899689, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 191.0583 Da; putative annotation: N/A; putative formula: C10H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325800", "EXTRACTSCAN": "4261", "SCANS": "4261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3901000000-3d101bd7a2243fc39b2c"}, "peaks": [[52.319099, 76.0], [58.490799, 67.0], [59.013599, 83.0], [72.992996, 174.0], [73.2136, 68.0], [80.558601, 74.0], [81.860497, 98.0], [85.029503, 201.0], [89.023903, 101.0], [92.0625, 104.0], [95.013603, 105.0], [103.655098, 88.0], [113.024399, 999.0], [130.974594, 86.0], [145.032898, 210.0], [163.202393, 74.0], [175.025208, 236.0], [190.051102, 659.0], [193.0354, 445.0], [212.103897, 95.0], [236.773193, 87.0], [324.566101, 82.0], [366.076813, 109.0], [366.121887, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 2.3398 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S070:scan:10698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325801", "EXTRACTSCAN": "4262", "SCANS": "4262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0209000000-43b77e95ae52552c8a42"}, "peaks": [[109.031799, 158.0], [113.023499, 25.0], [124.020103, 39.0], [125.096397, 118.0], [138.061005, 83.0], [143.045395, 14.0], [149.059402, 29.0], [175.022095, 62.0], [175.043594, 46.0], [176.031906, 47.0], [177.031097, 86.0], [203.082108, 33.0], [236.079803, 72.0], [237.081604, 36.0], [267.131195, 142.0], [297.138, 40.0], [311.131714, 103.0], [311.140411, 62.0], [312.022003, 41.0], [313.1185, 104.0], [314.069885, 83.0], [315.151215, 999.0], [316.0867, 62.0], [316.105499, 125.0], [316.154694, 527.0], [317.030396, 268.0], [317.058685, 124.0], [317.080902, 42.0], [317.113403, 353.0], [317.157715, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Camptothecin (delta mass: 28.0049 Da; putative annotation: N/A; putative formula: N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325802", "EXTRACTSCAN": "4263", "SCANS": "4263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009000000-dca5ac6134d2f3b30422"}, "peaks": [[173.533401, 20.0], [173.552505, 15.0], [303.122803, 999.0], [304.126312, 64.0], [329.086792, 445.0], [329.158905, 25.0], [330.089996, 36.0], [331.117798, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 134.0365 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:2804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325803", "EXTRACTSCAN": "4264", "SCANS": "4264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-6900000000-88ad98688e6d693cc9c0"}, "peaks": [[55.018398, 12.0], [57.034, 16.0], [58.005299, 45.0], [59.013199, 250.0], [69.033997, 37.0], [71.013397, 495.0], [72.992699, 61.0], [73.028999, 56.0], [75.008499, 13.0], [81.034401, 17.0], [83.013496, 41.0], [85.029198, 135.0], [87.008301, 55.0], [89.0242, 440.0], [91.0187, 157.0], [93.034401, 141.0], [95.013702, 60.0], [96.257301, 13.0], [97.029198, 54.0], [99.008904, 22.0], [101.024399, 317.0], [107.050102, 32.0], [108.021698, 15.0], [109.029404, 18.0], [113.024498, 176.0], [119.013702, 65.0], [119.034897, 245.0], [121.029503, 179.0], [125.024399, 169.0], [131.035004, 40.0], [133.029404, 55.0], [137.024399, 110.0], [143.0345, 56.0], [149.045807, 15.0], [151.0401, 999.0], [158.598007, 10.0], [161.024597, 120.0], [161.045502, 53.0], [176.575607, 12.0], [179.055801, 90.0], [221.066696, 119.0], [222.366302, 12.0], [238.109299, 12.0], [245.065994, 16.0], [263.077209, 38.0], [323.098206, 109.0], [339.971191, 13.0], [439.162689, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 448.2103 Da; putative annotation: N/A; putative formula: C24H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_2:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325804", "EXTRACTSCAN": "4265", "SCANS": "4265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9800000000-0a5e61bb45c4adec4b56"}, "peaks": [[56.504299, 18.0], [59.012402, 502.0], [71.012497, 415.0], [73.173897, 19.0], [77.323997, 19.0], [85.028099, 32.0], [87.0075, 36.0], [89.023003, 999.0], [91.865196, 74.0], [95.012901, 21.0], [101.023102, 366.0], [105.156097, 24.0], [113.0233, 296.0], [119.033798, 305.0], [119.048698, 55.0], [121.064796, 183.0], [131.033905, 42.0], [143.034103, 107.0], [149.044098, 28.0], [161.044693, 101.0], [179.055298, 393.0], [187.667892, 22.0], [199.567093, 27.0], [223.262802, 20.0], [231.1017, 21.0], [301.970612, 25.0], [365.1763, 57.0], [383.187286, 74.0], [401.194489, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 330.1836 Da; putative annotation: N/A; putative formula: C13H26N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325805", "EXTRACTSCAN": "4266", "SCANS": "4266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9600010000-a702131f7fb6eb0e9ac6"}, "peaks": [[59.012501, 819.0], [71.012398, 423.0], [72.9916, 805.0], [73.028, 244.0], [73.6063, 58.0], [73.7724, 58.0], [75.007401, 99.0], [76.25, 69.0], [76.426498, 67.0], [85.028, 612.0], [87.007401, 102.0], [89.022903, 330.0], [90.8778, 70.0], [95.012199, 113.0], [98.261597, 86.0], [101.023102, 324.0], [103.002403, 504.0], [113.023003, 999.0], [121.596199, 64.0], [131.033493, 153.0], [133.013, 94.0], [157.013, 99.0], [190.039093, 90.0], [193.034698, 682.0], [275.961914, 70.0], [286.343811, 94.0], [303.196686, 86.0], [325.352509, 94.0], [523.216797, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00307 PI 38:3 (delta mass: 813.4869 Da; putative annotation: N/A; putative formula: C55H63N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1701.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_2:scan:5371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325806", "EXTRACTSCAN": "4267", "SCANS": "4267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0020000090-13d2e4a2432d5db54a62"}, "peaks": [[147.560196, 17.0], [160.927505, 16.0], [173.416306, 30.0], [178.021698, 19.0], [182.905701, 20.0], [202.078796, 139.0], [220.843994, 18.0], [231.971497, 20.0], [241.012207, 34.0], [283.265015, 45.0], [305.249207, 75.0], [419.258087, 66.0], [563.378906, 21.0], [581.309082, 50.0], [725.507874, 30.0], [887.565918, 999.0], [888.578186, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 205.0378 Da; putative annotation: N/A; putative formula: C10H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:2065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325807", "EXTRACTSCAN": "4268", "SCANS": "4268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-8009000000-c40348164a2270b278f3"}, "peaks": [[78.957497, 714.0], [93.124001, 10.0], [96.968002, 241.0], [134.045303, 37.0], [135.029404, 12.0], [138.978104, 12.0], [150.978607, 32.0], [192.988602, 17.0], [210.999695, 41.0], [219.767807, 16.0], [221.5578, 13.0], [289.387207, 12.0], [346.053802, 999.0], [347.054199, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 302.0632 Da; putative annotation: N/A; putative formula: C7H19N4O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:10216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325808", "EXTRACTSCAN": "4269", "SCANS": "4269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5749000000-d711cbd31bba2455672b"}, "peaks": [[52.3372, 29.0], [56.552399, 30.0], [57.738201, 32.0], [59.013199, 66.0], [67.696297, 33.0], [68.058701, 36.0], [68.633003, 35.0], [70.4786, 34.0], [71.061699, 31.0], [78.514801, 36.0], [81.513802, 40.0], [83.050003, 436.0], [86.817703, 37.0], [89.024101, 68.0], [91.914803, 55.0], [93.034203, 46.0], [107.671097, 42.0], [109.029503, 66.0], [120.994904, 36.0], [121.029602, 390.0], [121.589897, 40.0], [123.009003, 33.0], [141.935699, 39.0], [147.044907, 72.0], [154.422104, 42.0], [164.226303, 40.0], [169.014008, 92.0], [180.517197, 41.0], [189.091904, 428.0], [194.202301, 41.0], [205.0867, 712.0], [206.090393, 78.0], [310.802704, 39.0], [311.12851, 999.0], [312.132812, 308.0], [327.123505, 150.0], [338.0159, 44.0], [368.544891, 42.0], [463.141205, 53.0], [473.159485, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-Afzelechin (delta mass: 538.1673 Da; putative annotation: N/A; putative formula: C22H22N10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_GA11_01_8208:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325809", "EXTRACTSCAN": "4270", "SCANS": "4270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-f2408bd844c55e2ad2e9"}, "peaks": [[97.029701, 20.0], [123.0438, 13.0], [125.024597, 28.0], [133.029602, 19.0], [137.023605, 129.0], [147.043106, 13.0], [187.075897, 19.0], [189.057602, 15.0], [205.085495, 46.0], [229.085602, 59.0], [255.065994, 27.0], [273.077209, 999.0], [274.079987, 34.0], [405.120087, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 490.162 Da; putative annotation: N/A; putative formula: C20H30N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8288:scan:241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325810", "EXTRACTSCAN": "4271", "SCANS": "4271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0902000000-a30e6d7ef5f54b70ad38"}, "peaks": [[93.034103, 15.0], [111.043999, 42.0], [113.021004, 19.0], [155.032806, 40.0], [156.034393, 22.0], [163.039993, 229.0], [173.0448, 999.0], [191.054398, 78.0], [229.021606, 14.0], [237.009094, 36.0], [240.685806, 21.0], [257.07431, 13.0], [270.065002, 26.0], [283.018799, 18.0], [284.029999, 19.0], [303.049194, 18.0], [337.092285, 332.0], [363.105011, 34.0], [377.048309, 25.0], [389.014313, 22.0], [393.0466, 15.0], [396.203613, 16.0], [489.138092, 16.0], [569.191711, 13.0], [713.131592, 13.0], [714.133179, 18.0], [735.138489, 13.0], [810.249573, 12.0], [827.249512, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 44.0258 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-65:scan:1249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325811", "EXTRACTSCAN": "4272", "SCANS": "4272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0009000000-86a3e0c5c334e448ba82"}, "peaks": [[59.669102, 14.0], [82.029999, 16.0], [98.024597, 201.0], [100.004097, 14.0], [124.040199, 20.0], [126.019501, 36.0], [126.055702, 23.0], [142.050705, 31.0], [171.102905, 23.0], [175.113007, 14.0], [185.118393, 16.0], [201.113297, 17.0], [257.045898, 12.0], [257.191406, 10.0], [258.148987, 53.0], [284.129791, 17.0], [284.166412, 17.0], [301.181305, 41.0], [302.139587, 999.0], [302.17511, 69.0], [303.143005, 178.0], [303.17691, 11.0], [304.149994, 13.0], [327.217987, 14.0], [345.227814, 169.0], [346.165588, 553.0], [346.227112, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 128.0835 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325812", "EXTRACTSCAN": "4273", "SCANS": "4273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9402000000-5d52b2512bb6c4ab7ece"}, "peaks": [[50.696999, 28.0], [52.256302, 33.0], [57.0345, 28.0], [59.0112, 64.0], [59.013901, 999.0], [59.763802, 28.0], [70.489197, 29.0], [71.0103, 44.0], [71.013901, 419.0], [73.029602, 33.0], [78.959, 59.0], [79.946404, 28.0], [85.029602, 101.0], [86.567398, 38.0], [89.024597, 199.0], [91.462303, 76.0], [96.959999, 71.0], [99.081596, 454.0], [101.024498, 175.0], [113.024597, 76.0], [119.035004, 95.0], [127.076401, 83.0], [145.087097, 714.0], [160.053696, 43.0], [173.503403, 36.0], [206.2659, 42.0], [258.604889, 42.0], [307.140198, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 74.0366 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082794:20101205_29_neg_32:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325813", "EXTRACTSCAN": "4274", "SCANS": "4274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikl-4900000000-3543ab96563810c41f97"}, "peaks": [[59.0144, 349.0], [61.999901, 18.0], [66.0877, 15.0], [67.825302, 15.0], [71.014297, 183.0], [71.337997, 20.0], [73.0299, 91.0], [73.240997, 16.0], [74.536499, 18.0], [78.130997, 16.0], [83.014198, 51.0], [85.029999, 146.0], [87.009201, 91.0], [87.046204, 24.0], [89.0186, 28.0], [89.024902, 666.0], [91.040398, 269.0], [95.014397, 61.0], [97.030098, 29.0], [98.712097, 16.0], [101.024803, 999.0], [102.2938, 18.0], [109.928902, 53.0], [113.024696, 678.0], [113.676903, 18.0], [113.947197, 16.0], [115.0392, 27.0], [119.0354, 282.0], [119.994003, 17.0], [124.715302, 19.0], [125.024597, 66.0], [131.035004, 130.0], [141.312897, 17.0], [143.0354, 489.0], [149.0457, 39.0], [149.767502, 19.0], [159.029694, 43.0], [161.045593, 517.0], [179.056, 315.0], [193.835297, 21.0], [196.932999, 46.0], [238.011002, 21.0], [253.092102, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 340.1315 Da; putative annotation: N/A; putative formula: C13H28N2O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:10189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325814", "EXTRACTSCAN": "4275", "SCANS": "4275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9411000000-cecf55020d531c0a6b03"}, "peaks": [[51.8913, 54.0], [53.1497, 52.0], [57.889099, 50.0], [59.013, 458.0], [60.194599, 52.0], [61.7351, 60.0], [63.272099, 66.0], [64.381104, 60.0], [65.679001, 53.0], [66.588097, 50.0], [68.6036, 55.0], [69.013603, 50.0], [71.0131, 429.0], [72.960999, 63.0], [83.049599, 219.0], [85.028999, 117.0], [85.662399, 62.0], [86.140099, 56.0], [86.560898, 55.0], [89.023804, 999.0], [90.204399, 60.0], [91.914902, 89.0], [92.8564, 58.0], [93.034302, 86.0], [93.905098, 72.0], [96.568497, 57.0], [99.0448, 79.0], [101.024002, 104.0], [103.328796, 63.0], [113.0242, 158.0], [121.029198, 77.0], [121.2528, 64.0], [122.001099, 73.0], [125.024101, 162.0], [131.035004, 87.0], [149.045197, 211.0], [153.329407, 64.0], [169.014099, 208.0], [178.091599, 77.0], [189.091995, 349.0], [205.087097, 147.0], [219.924805, 71.0], [235.645706, 62.0], [243.272095, 67.0], [295.133301, 133.0], [300.998688, 181.0], [327.12439, 124.0], [331.799988, 62.0], [342.125793, 67.0], [399.007385, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 303.8111 Da; putative annotation: N/A; putative formula: H9O-1P9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:3105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325815", "EXTRACTSCAN": "4276", "SCANS": "4276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-9756008000-768b9878aa1a44356ad2"}, "peaks": [[52.6707, 20.0], [59.012501, 195.0], [61.9869, 33.0], [66.175903, 228.0], [71.012497, 90.0], [74.705399, 20.0], [75.869698, 21.0], [78.917397, 210.0], [78.957703, 465.0], [80.915604, 46.0], [83.049103, 29.0], [83.830597, 20.0], [89.022903, 214.0], [96.968498, 64.0], [101.023201, 160.0], [101.927696, 21.0], [113.022903, 87.0], [119.0336, 141.0], [131.809601, 22.0], [133.892303, 21.0], [137.096405, 46.0], [143.034195, 38.0], [152.9944, 252.0], [161.044998, 43.0], [163.075195, 36.0], [179.054901, 284.0], [181.086502, 203.0], [190.764801, 21.0], [233.171402, 21.0], [249.507507, 22.0], [253.217499, 35.0], [255.232101, 131.0], [279.233002, 186.0], [281.248596, 287.0], [282.252991, 32.0], [283.265808, 237.0], [284.267487, 34.0], [303.232086, 146.0], [311.222687, 22.0], [321.210785, 20.0], [341.108704, 999.0], [360.230804, 22.0], [399.069489, 38.0], [480.312012, 97.0], [503.055206, 87.0], [581.556824, 28.0], [644.395081, 43.0], [644.503479, 442.0], [644.596924, 36.0], [645.389221, 970.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 326.3839 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:2837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325816", "EXTRACTSCAN": "4277", "SCANS": "4277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5519000000-794b51306ec694afae23"}, "peaks": [[59.012402, 345.0], [71.012299, 59.0], [84.988998, 15.0], [89.022797, 187.0], [94.923599, 50.0], [97.714897, 13.0], [101.022903, 58.0], [113.0233, 50.0], [116.971497, 13.0], [118.968201, 13.0], [119.033501, 90.0], [143.033798, 44.0], [149.044495, 15.0], [161.0448, 34.0], [177.091202, 45.0], [179.055603, 285.0], [221.083893, 11.0], [242.175705, 13.0], [255.233704, 11.0], [277.216003, 11.0], [279.231995, 41.0], [281.247986, 143.0], [341.108185, 999.0], [363.090912, 102.0], [407.082092, 13.0], [423.109802, 27.0], [445.097107, 13.0], [445.368896, 42.0], [505.051086, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 164.7911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325817", "EXTRACTSCAN": "4278", "SCANS": "4278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-4559000000-148f6b922f18e7ed8075"}, "peaks": [[59.012501, 349.0], [66.063904, 15.0], [66.065697, 72.0], [71.012398, 58.0], [89.022903, 225.0], [94.923698, 10.0], [101.023102, 88.0], [113.023201, 46.0], [119.0336, 112.0], [131.0336, 12.0], [143.033493, 39.0], [149.044495, 11.0], [161.044907, 86.0], [177.0914, 37.0], [179.054596, 319.0], [180.058701, 29.0], [196.037201, 13.0], [224.068207, 27.0], [242.175903, 30.0], [255.231903, 14.0], [267.232391, 94.0], [277.218292, 11.0], [279.232208, 33.0], [281.248108, 613.0], [308.267395, 14.0], [309.279785, 41.0], [341.10849, 999.0], [341.126099, 14.0], [342.111908, 218.0], [363.091614, 112.0], [364.093994, 27.0], [423.109985, 25.0], [445.092896, 13.0], [445.36911, 30.0], [505.358185, 11.0], [505.390594, 12.0], [505.428314, 10.0], [505.498413, 24.0], [506.285889, 54.0], [506.3237, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 338.1161 Da; putative annotation: N/A; putative formula: C13H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325818", "EXTRACTSCAN": "4279", "SCANS": "4279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9812000000-0120ef52b062f4f3afe6"}, "peaks": [[51.489601, 53.0], [59.012501, 948.0], [60.085098, 58.0], [71.012398, 688.0], [73.028099, 146.0], [85.028099, 117.0], [87.0075, 118.0], [89.023102, 924.0], [91.862503, 74.0], [92.7882, 58.0], [95.526199, 60.0], [97.028297, 85.0], [101.023201, 999.0], [105.330597, 51.0], [113.0233, 382.0], [119.033897, 453.0], [125.0233, 410.0], [131.033997, 245.0], [143.034103, 143.0], [161.044907, 217.0], [177.649902, 59.0], [179.055496, 232.0], [187.185699, 68.0], [189.303604, 63.0], [213.9785, 60.0], [221.0672, 252.0], [263.079987, 70.0], [283.096497, 61.0], [323.0979, 122.0], [339.793091, 62.0], [340.096313, 217.0], [351.043701, 59.0], [355.11969, 512.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ergothioneine (delta mass: 571.206 Da; putative annotation: N/A; putative formula: C21H39N3O11P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E2_NEG:scan:134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325819", "EXTRACTSCAN": "4280", "SCANS": "4280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9620000000-eb3a641d0479b69a7870"}, "peaks": [[57.9743, 197.0], [64.017799, 12.0], [71.989998, 12.0], [96.778603, 24.0], [96.997704, 21.0], [98.0056, 999.0], [125.016296, 663.0], [169.006393, 181.0], [214.064804, 21.0], [228.080399, 276.0], [251.042404, 58.0], [295.03241, 19.0], [339.0224, 77.0], [398.095093, 45.0], [457.168304, 29.0], [511.123199, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 573.5125 Da; putative annotation: N/A; putative formula: C37H67NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "752.569000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:9830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325820", "EXTRACTSCAN": "4281", "SCANS": "4281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9300020100-01c708250ab66c9a3add"}, "peaks": [[59.012501, 999.0], [63.025902, 37.0], [69.032997, 40.0], [71.012497, 595.0], [71.245201, 54.0], [71.248703, 87.0], [72.9916, 75.0], [83.012299, 46.0], [85.028099, 98.0], [87.007301, 50.0], [89.023102, 374.0], [101.023201, 270.0], [112.0429, 44.0], [113.022598, 143.0], [119.0336, 199.0], [124.053001, 39.0], [143.033905, 58.0], [179.055298, 82.0], [185.156403, 43.0], [251.237305, 55.0], [322.275208, 154.0], [406.207794, 53.0], [439.981201, 42.0], [557.14917, 43.0], [572.504517, 352.0], [590.512817, 165.0], [752.569519, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 175.0638 Da; putative annotation: N/A; putative formula: C10H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325821", "EXTRACTSCAN": "4282", "SCANS": "4282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9700000000-5335ff75a8b12aac3a84"}, "peaks": [[57.0341, 141.0], [59.013, 168.0], [59.013401, 208.0], [59.013901, 153.0], [71.012299, 289.0], [71.012901, 507.0], [71.013397, 675.0], [71.014, 538.0], [71.014603, 316.0], [72.991501, 172.0], [72.992104, 324.0], [72.992699, 467.0], [72.993301, 414.0], [72.993797, 253.0], [75.008102, 134.0], [75.008698, 143.0], [85.027702, 245.0], [85.028503, 465.0], [85.029198, 675.0], [85.0299, 606.0], [85.030701, 375.0], [85.031403, 162.0], [87.008202, 189.0], [87.009003, 195.0], [87.009804, 127.0], [95.012703, 128.0], [95.013603, 170.0], [95.014503, 134.0], [99.008102, 144.0], [99.009003, 171.0], [103.003197, 133.0], [113.021698, 333.0], [113.022903, 662.0], [113.024002, 999.0], [113.025101, 945.0], [113.026299, 595.0], [113.027397, 271.0], [130.064896, 169.0], [130.066299, 187.0], [130.067703, 127.0], [174.052994, 235.0], [174.055206, 349.0], [174.057404, 320.0], [174.059494, 198.0], [193.028305, 130.0], [193.030807, 321.0], [193.033295, 528.0], [193.035904, 588.0], [193.038406, 404.0], [193.041, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol (delta mass: 272.1122 Da; putative annotation: N/A; putative formula: C10H16N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_RA8_01_8470:scan:437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325822", "EXTRACTSCAN": "4283", "SCANS": "4283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0390000000-4e522184c2f15bb94fde"}, "peaks": [[91.055603, 16.0], [99.953697, 14.0], [108.019203, 12.0], [109.0308, 65.0], [121.028603, 24.0], [134.047501, 30.0], [135.044495, 261.0], [147.040604, 36.0], [149.061996, 29.0], [154.021393, 31.0], [197.0504, 23.0], [203.108795, 11.0], [229.086395, 10.0], [252.039902, 61.0], [253.049606, 26.0], [254.014603, 25.0], [268.053406, 12.0], [269.080292, 34.0], [270.085114, 80.0], [271.098114, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 76.0156 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:24_0_M_Control_YMS_B12_Neg:scan:2425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325823", "EXTRACTSCAN": "4284", "SCANS": "4284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-f57237a594158eb5acb4"}, "peaks": [[70.028297, 11.0], [73.972504, 10.0], [81.0205, 163.0], [82.028297, 56.0], [82.064598, 35.0], [91.9431, 20.0], [94.028297, 11.0], [96.043999, 15.0], [108.080498, 15.0], [109.015503, 163.0], [111.080002, 17.0], [122.096001, 50.0], [133.056702, 11.0], [138.091095, 239.0], [166.065399, 15.0], [166.086197, 999.0], [184.096405, 54.0], [198.055695, 16.0], [198.093597, 13.0], [198.111496, 22.0], [210.077194, 14.0], [237.619995, 13.0], [242.102997, 112.0], [242.175995, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 32.0259 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S1_W1:scan:2802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325824", "EXTRACTSCAN": "4285", "SCANS": "4285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9300000000-7eb40033cae4b610397c"}, "peaks": [[55.013302, 14.0], [55.0191, 119.0], [56.9995, 36.0], [57.034801, 243.0], [59.013802, 225.0], [67.024399, 46.0], [71.013298, 127.0], [72.993698, 521.0], [73.029198, 747.0], [83.013298, 181.0], [85.029099, 999.0], [95.014, 175.0], [100.016899, 57.0], [101.024597, 142.0], [113.0233, 740.0], [129.017105, 21.0], [131.033707, 108.0], [157.014297, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 362.0774 Da; putative annotation: N/A; putative formula: C15H23O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:10323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325825", "EXTRACTSCAN": "4286", "SCANS": "4286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3569000000-3c4dd5db15de79866494"}, "peaks": [[59.265301, 22.0], [65.860703, 25.0], [66.158798, 28.0], [68.505203, 24.0], [69.794998, 28.0], [70.611198, 24.0], [75.4599, 25.0], [83.049896, 128.0], [87.227203, 29.0], [87.445702, 28.0], [89.024101, 49.0], [91.075699, 31.0], [91.9132, 25.0], [109.029503, 69.0], [119.050301, 39.0], [121.029404, 201.0], [125.0243, 48.0], [134.028198, 27.0], [145.029404, 45.0], [147.045105, 77.0], [163.040497, 41.0], [169.014404, 146.0], [176.666702, 27.0], [179.070999, 87.0], [196.806595, 27.0], [205.050903, 51.0], [205.087006, 610.0], [206.090302, 55.0], [211.023804, 30.0], [224.881393, 31.0], [225.243301, 28.0], [235.516495, 29.0], [257.264801, 31.0], [262.568512, 28.0], [262.917908, 30.0], [271.046387, 44.0], [288.437286, 33.0], [313.180511, 29.0], [324.476288, 36.0], [327.123688, 999.0], [328.126801, 202.0], [390.950104, 31.0], [481.544312, 31.0], [488.144714, 35.0], [518.366089, 35.0], [591.115295, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 400.0967 Da; putative annotation: N/A; putative formula: C18H12N10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:10694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325826", "EXTRACTSCAN": "4287", "SCANS": "4287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-4329000000-2d2d206ad1087ad0589c"}, "peaks": [[50.039398, 85.0], [57.001999, 98.0], [57.901001, 79.0], [58.6017, 89.0], [59.009899, 81.0], [62.8894, 78.0], [64.219803, 78.0], [64.963402, 94.0], [66.833099, 92.0], [77.398903, 92.0], [77.597298, 94.0], [81.746498, 107.0], [83.049896, 134.0], [86.2481, 112.0], [91.913101, 105.0], [101.540901, 106.0], [109.029503, 108.0], [112.985497, 108.0], [121.029404, 127.0], [131.179703, 107.0], [134.610504, 97.0], [140.024002, 100.0], [169.014404, 131.0], [179.071198, 110.0], [205.087097, 481.0], [227.069504, 224.0], [263.701111, 130.0], [327.123993, 999.0], [328.127106, 263.0], [330.395905, 117.0], [342.571686, 119.0], [349.106293, 976.0], [350.110107, 246.0], [467.537506, 110.0], [686.935608, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 162.0492 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Ga.ve._1-C,7_01_16789:scan:613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325827", "EXTRACTSCAN": "4288", "SCANS": "4288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-123abdb9e3bca8292c94"}, "peaks": [[47.526001, 14.0], [50.450401, 15.0], [52.2901, 17.0], [56.7724, 14.0], [59.2444, 17.0], [69.165298, 17.0], [74.934601, 19.0], [77.491898, 18.0], [78.780098, 14.0], [104.110001, 18.0], [113.862297, 15.0], [115.601196, 15.0], [122.135696, 16.0], [131.035706, 16.0], [133.528397, 14.0], [133.605896, 15.0], [134.035004, 502.0], [135.039307, 20.0], [136.047195, 16.0], [137.020599, 34.0], [142.072098, 15.0], [148.052902, 16.0], [149.061707, 311.0], [150.092896, 15.0], [151.180405, 17.0], [152.0047, 16.0], [155.032501, 14.0], [167.025299, 23.0], [169.132507, 20.0], [178.027603, 275.0], [191.029907, 14.0], [191.998703, 17.0], [192.069794, 17.0], [192.340195, 14.0], [192.876801, 15.0], [193.048294, 999.0], [193.692307, 15.0], [194.050201, 105.0], [195.145706, 15.0], [200.003494, 14.0], [203.037201, 15.0], [208.0569, 14.0], [209.078094, 23.0], [210.985901, 15.0], [219.064804, 16.0], [223.094498, 15.0], [230.093002, 18.0], [230.147202, 18.0], [295.136292, 15.0], [330.115112, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 168.0178 Da; putative annotation: N/A; putative formula: C7H8N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E5_Bell_pepper:scan:1773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325828", "EXTRACTSCAN": "4289", "SCANS": "4289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-6390280000-14b960f127beff7ad5b7"}, "peaks": [[57.033401, 11.0], [59.013, 167.0], [71.013397, 183.0], [73.0289, 92.0], [83.013199, 41.0], [85.029198, 80.0], [87.008202, 11.0], [89.023804, 92.0], [97.028397, 24.0], [99.008698, 67.0], [101.023697, 176.0], [111.008301, 21.0], [113.023804, 52.0], [115.039803, 25.0], [125.0242, 37.0], [131.035004, 12.0], [165.054703, 23.0], [177.091995, 12.0], [207.065796, 12.0], [299.16571, 999.0], [461.219788, 300.0], [593.266296, 940.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325829", "EXTRACTSCAN": "4290", "SCANS": "4290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-4900000000-0f923e4bf26a2b6ccb4a"}, "peaks": [[55.397202, 39.0], [59.013, 61.0], [59.623501, 43.0], [59.625198, 47.0], [63.842499, 43.0], [65.574501, 41.0], [68.964897, 42.0], [69.491203, 46.0], [71.0131, 73.0], [72.095802, 47.0], [73.028801, 149.0], [74.741096, 45.0], [77.353699, 46.0], [83.049797, 46.0], [85.0289, 63.0], [89.024002, 81.0], [92.553101, 48.0], [93.034103, 294.0], [93.816597, 50.0], [96.959396, 56.0], [99.0084, 123.0], [103.003304, 48.0], [111.044998, 371.0], [113.024101, 91.0], [114.952599, 52.0], [132.496307, 49.0], [133.014206, 58.0], [135.042404, 50.0], [137.0242, 298.0], [139.998795, 172.0], [143.034607, 104.0], [155.034897, 258.0], [156.191406, 48.0], [157.014099, 327.0], [161.045593, 211.0], [164.7883, 54.0], [173.045303, 999.0], [289.014893, 100.0], [297.617188, 57.0], [335.062408, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 25.9795 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060045:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325830", "EXTRACTSCAN": "4291", "SCANS": "4291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-f9115ae548958ae37eed"}, "peaks": [[107.050201, 29.0], [122.037201, 16.0], [123.045097, 65.0], [131.479904, 11.0], [131.4841, 11.0], [131.517502, 10.0], [148.040298, 12.0], [149.048203, 24.0], [163.076294, 193.0], [164.071594, 999.0], [165.074799, 10.0], [190.050903, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-diphosphate (delta mass: 348.0528 Da; putative annotation: N/A; putative formula: C14H12N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC5-0803-NEG:scan:4012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325831", "EXTRACTSCAN": "4292", "SCANS": "4292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000900200-43a748dbd2b14c5124c7"}, "peaks": [[344.024109, 15.0], [344.039703, 33.0], [423.995789, 11.0], [424.012512, 11.0], [442.015015, 999.0], [790.038879, 38.0], [790.070984, 91.0], [790.108887, 46.0], [790.162476, 38.0], [790.476196, 53.0], [790.535828, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 598.2825 Da; putative annotation: N/A; putative formula: C31H42N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325832", "EXTRACTSCAN": "4293", "SCANS": "4293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0axr-9610001100-a0157ac98557023db650"}, "peaks": [[53.2309, 121.0], [56.655602, 113.0], [59.012901, 999.0], [71.0131, 458.0], [72.368301, 119.0], [78.120102, 128.0], [89.0242, 315.0], [101.0242, 305.0], [113.024002, 309.0], [119.035103, 285.0], [125.402901, 114.0], [144.616196, 146.0], [158.9543, 148.0], [167.068604, 134.0], [179.055603, 232.0], [250.792297, 129.0], [285.599487, 140.0], [615.284973, 266.0], [670.430115, 159.0], [777.333313, 489.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T3-1-E230_IR002_214:scan:2024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325833", "EXTRACTSCAN": "4294", "SCANS": "4294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9200000000-c5a45f0c72114268cb38"}, "peaks": [[58.7285, 59.0], [59.012199, 999.0], [62.054901, 70.0], [71.012199, 826.0], [79.533501, 75.0], [81.531998, 74.0], [85.027603, 79.0], [85.492203, 80.0], [89.022697, 756.0], [89.815697, 88.0], [90.891403, 82.0], [98.558701, 86.0], [101.022903, 90.0], [104.675499, 83.0], [107.040199, 91.0], [113.023003, 369.0], [127.574203, 84.0], [179.054901, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 575.528 Da; putative annotation: N/A; putative formula: C37H69NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.584000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:3201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325834", "EXTRACTSCAN": "4295", "SCANS": "4295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9500010000-cc94aeff7b4c49709ece"}, "peaks": [[52.943199, 126.0], [59.012299, 999.0], [66.093498, 121.0], [71.012299, 556.0], [84.007401, 419.0], [89.023003, 962.0], [101.022697, 629.0], [113.0233, 174.0], [119.033501, 524.0], [134.751205, 160.0], [140.942001, 165.0], [141.546707, 144.0], [197.002808, 157.0], [205.953903, 159.0], [246.428696, 167.0], [449.25531, 175.0], [574.524414, 224.0], [592.527405, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 679.6124 Da; putative annotation: N/A; putative formula: C43H77N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.669000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097021_n:scan:3981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325835", "EXTRACTSCAN": "4296", "SCANS": "4296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9501100000-e63538c9d3cb1dcd27db"}, "peaks": [[59.012402, 991.0], [61.2691, 127.0], [62.1586, 171.0], [63.430801, 150.0], [63.709202, 176.0], [70.021896, 172.0], [71.012299, 676.0], [89.022903, 999.0], [99.751297, 168.0], [101.022903, 615.0], [101.513901, 161.0], [103.725403, 166.0], [111.714203, 171.0], [113.023201, 338.0], [116.9272, 186.0], [119.033501, 343.0], [179.053497, 207.0], [285.694214, 188.0], [337.347809, 233.0], [398.990112, 201.0], [438.395813, 756.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 577.5092 Da; putative annotation: N/A; putative formula: C35H68N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "756.565000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098480_n:scan:2804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325836", "EXTRACTSCAN": "4297", "SCANS": "4297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9520110100-70ddfb51ce33ff034b18"}, "peaks": [[59.012402, 902.0], [71.012398, 639.0], [89.023003, 999.0], [101.023102, 642.0], [113.023102, 291.0], [119.033699, 356.0], [174.007401, 182.0], [253.215103, 266.0], [253.255295, 197.0], [255.234299, 172.0], [424.291199, 151.0], [440.842712, 161.0], [534.501404, 175.0], [576.497314, 211.0], [756.558289, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 405.0611 Da; putative annotation: N/A; putative formula: C18H16NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_3:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325837", "EXTRACTSCAN": "4298", "SCANS": "4298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1239000000-dfaecaa01e145fe4f95f"}, "peaks": [[68.670502, 17.0], [69.196602, 19.0], [69.7342, 18.0], [70.142502, 19.0], [71.406898, 48.0], [78.957603, 21.0], [95.351601, 20.0], [96.958603, 58.0], [117.507896, 20.0], [128.033401, 78.0], [143.044907, 86.0], [158.923294, 58.0], [160.006195, 63.0], [204.721695, 22.0], [210.087097, 27.0], [254.077698, 114.0], [272.087494, 226.0], [287.174194, 18.0], [288.067108, 47.0], [306.074005, 999.0], [307.082489, 60.0], [369.102814, 20.0], [384.987, 26.0], [402.990814, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyluric acid (delta mass: 182.0444 Da; putative annotation: N/A; putative formula: C6H6N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:2524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325838", "EXTRACTSCAN": "4299", "SCANS": "4299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-2900000000-f1f23b4a19607600bedd"}, "peaks": [[69.008797, 42.0], [69.009102, 63.0], [69.009399, 58.0], [69.009598, 36.0], [79.9571, 41.0], [79.957397, 47.0], [83.024002, 46.0], [83.024399, 138.0], [83.024803, 237.0], [83.025101, 305.0], [83.025497, 236.0], [83.025803, 137.0], [83.026199, 44.0], [96.019402, 43.0], [96.019798, 91.0], [96.020203, 143.0], [96.020699, 144.0], [96.021103, 93.0], [96.021599, 45.0], [99.925697, 52.0], [99.926201, 57.0], [99.926598, 38.0], [110.036003, 48.0], [110.036598, 39.0], [122.022697, 38.0], [122.0233, 58.0], [122.024002, 57.0], [122.024597, 36.0], [138.028595, 105.0], [138.029297, 366.0], [138.030106, 692.0], [138.030899, 999.0], [138.031601, 891.0], [138.032394, 550.0], [138.033203, 237.0], [138.033997, 71.0], [139.033798, 41.0], [139.0345, 50.0], [139.035294, 37.0], [142.025696, 40.0], [142.026505, 37.0], [181.033401, 76.0], [181.0345, 257.0], [181.035706, 469.0], [181.036804, 653.0], [181.037994, 555.0], [181.039093, 336.0], [181.040298, 136.0], [181.041504, 41.0], [182.039993, 40.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,6-DIHYDROXYBENZOIC ACID\"\" (delta mass: 164.0108 Da; putative annotation: N/A; putative formula: C8H4O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:3344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325839", "EXTRACTSCAN": "4300", "SCANS": "4300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-1900000000-aee21cd47d90a677dd6b"}, "peaks": [[50.458801, 30.0], [50.873699, 35.0], [53.129101, 39.0], [55.012299, 36.0], [60.2173, 41.0], [64.539398, 37.0], [64.636398, 35.0], [65.0028, 70.0], [65.0392, 114.0], [65.660004, 37.0], [67.018501, 55.0], [68.353798, 37.0], [75.363701, 39.0], [75.8395, 33.0], [77.5177, 36.0], [83.013702, 70.0], [86.403099, 38.0], [86.792, 35.0], [91.018799, 50.0], [91.058998, 37.0], [95.013702, 89.0], [97.305801, 34.0], [101.834702, 34.0], [107.013802, 174.0], [109.029404, 565.0], [112.985603, 425.0], [114.963402, 42.0], [121.861702, 41.0], [123.945503, 39.0], [125.024399, 220.0], [125.254501, 36.0], [135.008698, 486.0], [151.003601, 448.0], [151.040298, 41.0], [152.011398, 117.0], [153.019196, 609.0], [159.044495, 57.0], [163.003494, 999.0], [163.547699, 37.0], [164.836807, 37.0], [178.998703, 177.0], [189.991104, 48.0], [190.998199, 157.0], [203.034195, 46.0], [206.9935, 232.0], [227.0354, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 330.1587 Da; putative annotation: N/A; putative formula: C19H26N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:5323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325840", "EXTRACTSCAN": "4301", "SCANS": "4301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3940000000-d6704c0e73e89ebb1f29"}, "peaks": [[71.014099, 49.0], [72.993401, 37.0], [85.0299, 326.0], [89.024902, 12.0], [95.014297, 146.0], [99.009399, 16.0], [101.024902, 18.0], [103.004204, 15.0], [113.025002, 999.0], [115.004204, 29.0], [129.020203, 11.0], [131.035995, 33.0], [133.014999, 33.0], [157.015305, 19.0], [173.474304, 24.0], [175.025803, 367.0], [193.036499, 31.0], [213.104599, 15.0], [238.112701, 22.0], [241.136795, 15.0], [253.136398, 560.0], [285.126495, 85.0], [297.126587, 28.0], [329.116486, 44.0], [393.14621, 11.0], [447.208588, 17.0], [473.159485, 132.0], [505.268799, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid sulfate (delta mass: 196.06 Da; putative annotation: N/A; putative formula: C7H8N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325841", "EXTRACTSCAN": "4302", "SCANS": "4302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-1940000000-8c2aa061865ec83e8bfa"}, "peaks": [[79.956802, 277.0], [80.964699, 65.0], [93.033997, 26.0], [95.050003, 39.0], [95.952202, 35.0], [96.959602, 34.0], [105.034401, 18.0], [107.050301, 40.0], [108.0215, 11.0], [109.029297, 19.0], [121.029503, 68.0], [122.037399, 377.0], [123.044701, 38.0], [124.016197, 18.0], [136.016495, 48.0], [137.024994, 40.0], [137.060806, 842.0], [138.064102, 83.0], [150.055801, 26.0], [154.0271, 36.0], [165.0065, 19.0], [180.029205, 30.0], [181.050598, 571.0], [182.054001, 73.0], [195.052399, 23.0], [217.016998, 50.0], [261.007385, 999.0], [262.010101, 100.0], [411.082611, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Arachidonoyl-1-stearoyl-sn-glycero-3-phosphoethanolamine (delta mass: 767.549 Da; putative annotation: N/A; putative formula: C50H73NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1534.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC28_MSMS_950_2000:scan:3325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325842", "EXTRACTSCAN": "4303", "SCANS": "4303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0012000900-3f096b0d26ff92ca1cfc"}, "peaks": [[140.011795, 24.0], [196.038101, 19.0], [259.243896, 14.0], [283.264496, 204.0], [284.268311, 16.0], [303.233185, 326.0], [304.236603, 40.0], [480.309692, 36.0], [766.540588, 999.0], [767.543518, 270.0], [792.56012, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 184.0299 Da; putative annotation: N/A; putative formula: C9H5N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:2886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325843", "EXTRACTSCAN": "4304", "SCANS": "4304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-0884f4a34dc49559db52"}, "peaks": [[59.0131, 240.0], [59.0135, 371.0], [59.013901, 379.0], [59.0144, 250.0], [61.9879, 251.0], [61.9884, 294.0], [61.9888, 211.0], [66.723801, 229.0], [66.724297, 333.0], [66.7248, 301.0], [66.725304, 171.0], [71.013, 300.0], [71.013603, 444.0], [71.014099, 408.0], [71.014702, 251.0], [87.007698, 205.0], [87.008499, 304.0], [87.009201, 284.0], [87.010002, 174.0], [89.0224, 345.0], [89.023201, 668.0], [89.024002, 999.0], [89.024803, 947.0], [89.025597, 593.0], [89.026398, 265.0], [101.023102, 204.0], [101.024101, 292.0], [101.025002, 259.0], [101.026001, 157.0], [103.920097, 159.0], [113.0233, 238.0], [113.024498, 295.0], [113.025597, 218.0], [116.927902, 197.0], [116.9291, 208.0], [119.032799, 214.0], [119.033997, 349.0], [119.035202, 406.0], [119.0364, 288.0], [147.043793, 158.0], [147.045502, 193.0], [179.053696, 157.0], [179.056, 211.0], [179.058197, 170.0], [184.095505, 207.0], [184.0979, 258.0], [184.100204, 194.0], [202.106598, 247.0], [202.109299, 269.0], [202.112106, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU046252 Penoxsulam|2-(2,2-difluoroethoxy)-N-(5,8-dimethoxy-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl)-6-(trifluoromethyl)benzenesulfonamide (delta mass: 358.1844 Da; putative annotation: N/A; putative formula: C25H27P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "840.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_506:scan:6976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325844", "EXTRACTSCAN": "4305", "SCANS": "4305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01z9-5927400000-811b3f3e93515fff48c5"}, "peaks": [[61.008999, 588.0], [66.009499, 71.0], [76.380203, 40.0], [81.015602, 295.0], [84.359001, 51.0], [98.205902, 46.0], [109.004501, 61.0], [141.339096, 52.0], [163.713699, 42.0], [164.033997, 144.0], [178.700302, 45.0], [179.057602, 999.0], [183.532806, 46.0], [185.0224, 58.0], [193.060104, 298.0], [195.038498, 81.0], [205.028397, 119.0], [221.985107, 185.0], [224.031494, 71.0], [240.026901, 77.0], [296.052704, 151.0], [305.052094, 80.0], [306.026215, 66.0], [307.032806, 388.0], [308.040192, 70.0], [321.048492, 256.0], [322.056305, 300.0], [336.071411, 112.0], [353.075012, 55.0], [386.016693, 284.0], [452.009186, 207.0], [482.056488, 706.0], [629.849915, 50.0], [778.657593, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 360.2302 Da; putative annotation: N/A; putative formula: C22H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:6384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325845", "EXTRACTSCAN": "4306", "SCANS": "4306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8900000000-2d22865995e4d1381b97"}, "peaks": [[59.012402, 91.0], [59.727299, 47.0], [61.729401, 49.0], [69.301903, 74.0], [69.306297, 318.0], [69.5606, 52.0], [71.012497, 221.0], [89.023102, 83.0], [89.800102, 49.0], [96.777901, 134.0], [101.023201, 149.0], [151.059998, 999.0], [303.188812, 53.0], [328.622894, 55.0], [415.966797, 61.0], [432.91571, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.1474 Da; putative annotation: N/A; putative formula: C22H26O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325846", "EXTRACTSCAN": "4307", "SCANS": "4307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9720000000-7394e7f019e566293001"}, "peaks": [[58.005402, 76.0], [59.013199, 487.0], [59.016201, 26.0], [69.033997, 15.0], [71.013298, 828.0], [72.992599, 124.0], [73.029198, 20.0], [78.958603, 463.0], [81.034203, 88.0], [83.013496, 23.0], [83.049896, 564.0], [85.029198, 151.0], [87.008499, 71.0], [88.987999, 19.0], [89.0242, 939.0], [93.034401, 215.0], [95.013496, 64.0], [96.959999, 19.0], [97.029404, 17.0], [99.008904, 18.0], [101.024399, 383.0], [109.029404, 374.0], [111.045097, 526.0], [113.024399, 397.0], [119.035103, 274.0], [121.029701, 94.0], [123.044998, 135.0], [127.039803, 23.0], [131.034607, 24.0], [133.029297, 17.0], [137.024597, 119.0], [139.039993, 13.0], [140.011597, 99.0], [143.034805, 38.0], [155.035004, 305.0], [161.024704, 15.0], [161.045898, 92.0], [173.045807, 33.0], [179.056198, 464.0], [257.067108, 15.0], [267.087189, 27.0], [285.097992, 999.0], [299.078491, 15.0], [317.088013, 49.0], [323.098785, 36.0], [423.129395, 47.0], [429.139191, 25.0], [479.14151, 78.0], [585.182922, 404.0], [645.46167, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 208.1457 Da; putative annotation: N/A; putative formula: C13H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325847", "EXTRACTSCAN": "4308", "SCANS": "4308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11dr-9600200000-e2651b14635bb29f8fe9"}, "peaks": [[56.271999, 50.0], [57.033298, 50.0], [58.0284, 316.0], [59.0126, 413.0], [62.283901, 46.0], [71.008698, 45.0], [71.012398, 266.0], [72.991699, 418.0], [73.028, 135.0], [75.007301, 167.0], [79.955902, 790.0], [80.963799, 184.0], [85.027901, 627.0], [87.007202, 100.0], [87.796799, 60.0], [89.023003, 191.0], [95.012497, 120.0], [96.958504, 237.0], [98.9543, 73.0], [99.007004, 58.0], [101.022903, 163.0], [103.002197, 223.0], [106.832199, 63.0], [113.023102, 720.0], [118.615097, 59.0], [131.033798, 108.0], [131.806702, 62.0], [137.888, 56.0], [154.122894, 213.0], [155.126099, 223.0], [166.123093, 123.0], [167.126297, 249.0], [181.122498, 97.0], [184.133194, 238.0], [185.136795, 364.0], [193.035095, 263.0], [214.121704, 56.0], [225.113495, 106.0], [282.718201, 61.0], [314.187012, 60.0], [337.206787, 59.0], [401.143311, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 60.1004 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081892:OMICS_EHUH002_EBOV_24hr_3_lipid_013__NEG_24Oct16_Lola-WCSH8005:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325848", "EXTRACTSCAN": "4309", "SCANS": "4309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0590000000-38408fa0195ed72654a4"}, "peaks": [[73.408096, 20.0], [87.088699, 30.0], [89.013802, 49.0], [97.283798, 17.0], [101.053902, 31.0], [111.195198, 21.0], [113.103401, 26.0], [117.080101, 13.0], [125.086502, 28.0], [127.080299, 67.0], [129.050797, 107.0], [135.176102, 20.0], [137.102707, 156.0], [143.255295, 10.0], [153.097702, 23.0], [155.171402, 234.0], [157.191696, 47.0], [158.9776, 24.0], [169.103302, 182.0], [171.116898, 93.0], [173.191101, 10.0], [175.090607, 194.0], [183.202896, 16.0], [185.165298, 34.0], [187.383102, 27.0], [195.177307, 66.0], [199.298096, 52.0], [200.935806, 35.0], [209.3125, 17.0], [211.680893, 28.0], [213.0439, 999.0], [213.746307, 43.0], [215.240097, 94.0], [227.273407, 29.0], [229.150497, 141.0], [231.289398, 113.0], [243.255402, 164.0], [255.054596, 814.0], [255.662506, 31.0], [259.951599, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 114.0313 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325849", "EXTRACTSCAN": "4310", "SCANS": "4310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pic-9601000000-aaa537fee0424e0925ab"}, "peaks": [[51.3297, 58.0], [58.895901, 54.0], [59.012501, 720.0], [61.986801, 71.0], [68.996902, 89.0], [71.012398, 672.0], [71.195503, 50.0], [72.991501, 84.0], [73.028099, 456.0], [74.618301, 53.0], [80.914902, 62.0], [83.012398, 81.0], [85.028, 318.0], [87.007599, 73.0], [89.023102, 901.0], [91.797501, 75.0], [99.0075, 397.0], [101.023102, 999.0], [113.023003, 614.0], [119.033699, 302.0], [125.022598, 87.0], [132.972702, 60.0], [143.033203, 108.0], [161.044601, 100.0], [169.833099, 54.0], [179.054504, 67.0], [193.070801, 636.0], [221.065994, 181.0], [230.218002, 63.0], [271.27951, 59.0], [315.90799, 69.0], [341.183899, 60.0], [355.12439, 531.0], [408.861786, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 434.3397 Da; putative annotation: N/A; putative formula: C27H46O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22PLUS_NEG:scan:5498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325850", "EXTRACTSCAN": "4311", "SCANS": "4311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9416415000-3ecd1ed54301b14de3a4"}, "peaks": [[55.5797, 23.0], [56.917801, 23.0], [57.0345, 22.0], [59.013802, 461.0], [67.244797, 22.0], [68.151001, 53.0], [71.013901, 235.0], [78.958603, 50.0], [83.050003, 28.0], [85.029198, 48.0], [85.869499, 21.0], [89.0243, 513.0], [92.003998, 22.0], [94.550697, 22.0], [95.013702, 27.0], [101.024498, 206.0], [113.024399, 174.0], [113.0606, 39.0], [116.9291, 45.0], [119.035004, 196.0], [125.097504, 28.0], [143.035095, 28.0], [152.9953, 61.0], [161.758896, 28.0], [179.055695, 61.0], [253.216995, 47.0], [275.238892, 124.0], [291.267792, 64.0], [327.305603, 38.0], [333.279785, 224.0], [343.298706, 141.0], [345.313812, 77.0], [353.320892, 57.0], [361.309509, 43.0], [371.334991, 129.0], [389.301697, 254.0], [389.345215, 166.0], [433.292206, 160.0], [433.328186, 221.0], [451.30661, 218.0], [493.315308, 163.0], [595.348022, 210.0], [613.358887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 116.0469 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G5_713:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325851", "EXTRACTSCAN": "4312", "SCANS": "4312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-7915000000-1fec91eea3c920cb89b2"}, "peaks": [[59.012901, 292.0], [62.661598, 161.0], [71.0131, 391.0], [71.0494, 177.0], [74.373901, 159.0], [76.039398, 158.0], [89.023903, 344.0], [94.970398, 197.0], [101.0243, 331.0], [115.040001, 292.0], [115.458702, 178.0], [118.943802, 203.0], [119.035004, 263.0], [152.307297, 179.0], [161.6465, 182.0], [169.245193, 198.0], [179.056, 291.0], [211.661606, 181.0], [274.947205, 189.0], [312.814514, 186.0], [341.107697, 999.0], [444.943787, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 43.9887 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:3882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325852", "EXTRACTSCAN": "4313", "SCANS": "4313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uds-1900000000-8a944819cce7eb9a57f9"}, "peaks": [[69.182999, 21.0], [69.187103, 31.0], [82.004799, 19.0], [91.017403, 46.0], [92.025497, 104.0], [95.012497, 186.0], [96.781799, 17.0], [107.048798, 12.0], [108.020302, 216.0], [108.027298, 14.0], [119.012604, 13.0], [121.028198, 18.0], [123.007401, 24.0], [136.015198, 518.0], [151.038803, 999.0], [152.042099, 13.0], [195.0289, 536.0], [195.065796, 28.0], [195.101303, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 87.9839 Da; putative annotation: N/A; putative formula: N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_A_Caulobacter_sp_URHA0033______Run27:scan:4487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325853", "EXTRACTSCAN": "4314", "SCANS": "4314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-e9b9d8baa23ef8470806"}, "peaks": [[70.901497, 62.0], [94.589104, 84.0], [105.183899, 63.0], [108.0439, 120.0], [120.044296, 314.0], [152.034103, 96.0], [162.055496, 999.0], [165.039703, 110.0], [248.972, 105.0], [250.035507, 85.0], [250.144699, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 99.0666 Da; putative annotation: 3-Aminopentanoic acid; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325854", "EXTRACTSCAN": "4315", "SCANS": "4315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9500000000-1bfcf178749ef6e55f18"}, "peaks": [[55.021198, 43.0], [55.032501, 21.0], [59.0173, 999.0], [59.037998, 59.0], [59.046902, 44.0], [71.016098, 323.0], [71.052002, 48.0], [83.0112, 87.0], [85.031097, 18.0], [85.037598, 35.0], [85.0532, 35.0], [89.026001, 280.0], [95.013, 112.0], [95.953598, 216.0], [96.957703, 94.0], [99.049599, 86.0], [101.028099, 96.0], [113.026604, 153.0], [116.071404, 630.0], [117.056099, 124.0], [117.0709, 31.0], [119.035202, 94.0], [147.026596, 70.0], [148.023499, 47.0], [156.029297, 180.0], [157.0298, 72.0], [214.020401, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.0579 Da; putative annotation: 2-Keto-3-deoxyoctonic acid; putative formula: C8H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run613:scan:4251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325855", "EXTRACTSCAN": "4316", "SCANS": "4316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9710000000-fdd1bff5d20e30dbfd9c"}, "peaks": [[59.013199, 710.0], [60.556599, 145.0], [63.210201, 124.0], [71.013298, 992.0], [72.992897, 156.0], [73.029198, 194.0], [85.029198, 281.0], [87.0084, 999.0], [89.024002, 793.0], [94.135696, 145.0], [99.008698, 227.0], [101.0243, 561.0], [104.823502, 171.0], [111.008797, 556.0], [113.024498, 302.0], [114.103302, 163.0], [119.035004, 353.0], [129.020004, 239.0], [129.041595, 214.0], [159.0298, 542.0], [179.055893, 887.0], [187.598099, 154.0], [210.316803, 146.0], [244.602997, 135.0], [249.061096, 312.0], [273.104492, 163.0], [320.287689, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 356.1829 Da; putative annotation: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:9580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325856", "EXTRACTSCAN": "4317", "SCANS": "4317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0543-6900000000-60c64806ad06d6760a82"}, "peaks": [[50.492901, 27.0], [53.456402, 19.0], [54.105, 24.0], [54.2575, 20.0], [59.0131, 420.0], [63.6717, 21.0], [71.013199, 337.0], [73.028801, 61.0], [73.583099, 21.0], [73.680603, 21.0], [80.834801, 21.0], [81.622902, 22.0], [82.885597, 21.0], [84.3507, 21.0], [85.028999, 68.0], [85.626404, 22.0], [89.024002, 555.0], [90.027397, 26.0], [91.083397, 22.0], [91.913902, 54.0], [99.0084, 118.0], [101.0242, 218.0], [106.4907, 22.0], [113.024498, 122.0], [119.034798, 35.0], [121.028999, 25.0], [125.005898, 24.0], [125.0243, 71.0], [129.019196, 74.0], [129.577896, 24.0], [131.034897, 999.0], [132.038101, 36.0], [149.045502, 105.0], [156.158096, 28.0], [169.014099, 175.0], [173.045105, 37.0], [191.055801, 536.0], [193.123398, 62.0], [195.0681, 27.0], [208.009201, 26.0], [232.914993, 35.0], [300.027405, 98.0], [305.655609, 27.0], [505.227997, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 372.1055 Da; putative annotation: Secologanoside; putative formula: C16H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325857", "EXTRACTSCAN": "4318", "SCANS": "4318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-5900000000-9b4e8267159efb87aca3"}, "peaks": [[59.012501, 324.0], [67.018097, 21.0], [69.033096, 79.0], [71.008904, 24.0], [71.012497, 302.0], [73.027901, 56.0], [85.027802, 66.0], [89.022797, 104.0], [90.398697, 19.0], [95.012802, 29.0], [95.048698, 38.0], [101.023003, 168.0], [101.174004, 21.0], [106.966904, 18.0], [111.007202, 140.0], [113.022499, 30.0], [119.033302, 34.0], [121.028198, 119.0], [121.0644, 32.0], [123.0438, 46.0], [138.030197, 26.0], [139.002304, 144.0], [163.059692, 60.0], [165.054092, 38.0], [181.070602, 999.0], [181.085403, 19.0], [205.588593, 21.0], [211.059998, 25.0], [246.097595, 22.0], [258.579407, 19.0], [269.489685, 19.0], [371.098389, 124.0], [389.108795, 34.0], [391.135712, 25.0], [553.179016, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 148.0373 Da; putative annotation: D-Arabinonic acid; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_C12:scan:81", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325858", "EXTRACTSCAN": "4319", "SCANS": "4319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-6900000000-e2971cc0f9160062a994"}, "peaks": [[57.033798, 96.0], [59.0131, 999.0], [71.013199, 211.0], [72.9925, 71.0], [73.028999, 51.0], [75.008202, 159.0], [78.958603, 60.0], [83.049698, 77.0], [85.028999, 96.0], [87.008301, 111.0], [87.044899, 45.0], [89.023903, 223.0], [97.029099, 64.0], [99.0448, 74.0], [101.024002, 117.0], [105.019096, 196.0], [108.0215, 42.0], [109.029198, 39.0], [109.066101, 43.0], [111.045303, 51.0], [112.985603, 55.0], [113.024399, 116.0], [115.040199, 79.0], [121.029404, 63.0], [121.066002, 37.0], [123.045097, 343.0], [123.081703, 37.0], [125.060997, 66.0], [129.055801, 145.0], [131.071503, 61.0], [137.024796, 41.0], [137.060806, 45.0], [145.086899, 224.0], [146.090393, 41.0], [147.030106, 417.0], [147.045303, 164.0], [147.066101, 351.0], [147.091293, 67.0], [151.040207, 53.0], [151.076508, 47.0], [159.0298, 52.0], [165.056, 139.0], [167.034698, 97.0], [175.097702, 58.0], [195.029999, 167.0], [195.065903, 46.0], [283.156097, 37.0], [327.108795, 64.0], [327.145996, 207.0], [327.181885, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 162.0498 Da; putative annotation: N/A; putative formula: C2H6N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_1_1:scan:2026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325859", "EXTRACTSCAN": "4320", "SCANS": "4320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-0304185490-dd40bb5c9a088409d605"}, "peaks": [[101.024597, 11.0], [143.034195, 13.0], [161.046097, 315.0], [179.054001, 118.0], [221.062897, 33.0], [281.088501, 74.0], [341.109894, 382.0], [383.123108, 275.0], [425.134796, 165.0], [503.158905, 241.0], [503.177795, 124.0], [545.172302, 476.0], [545.214905, 51.0], [587.175598, 247.0], [587.195984, 80.0], [605.193176, 75.0], [665.216675, 668.0], [707.226013, 389.0], [749.217896, 181.0], [767.170593, 122.0], [827.2677, 999.0], [827.354797, 127.0], [827.496094, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-5-hydroxytryptamine (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6A:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325860", "EXTRACTSCAN": "4321", "SCANS": "4321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-9a5aa93fc0e3798faf2e"}, "peaks": [[130.066101, 22.0], [131.037506, 37.0], [146.060898, 15.0], [157.053101, 23.0], [158.060898, 330.0], [175.087402, 10.0], [217.098099, 999.0], [217.108398, 14.0], [217.116501, 11.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"Prunin 3\"\"\"\"-p-coumarate,  5,7,4'-Trihydroxyflavanone 7-O-glucoside-3\"\"\"\"-p-coumarate CollisionEnergy:102040\"\" (delta mass: 580.155 Da; putative annotation: N/A; putative formula: C26H32N2O9S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1159.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_RE10_01_3180:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325861", "EXTRACTSCAN": "4322", "SCANS": "4322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0692040000-b0f942fb80fc815be1b0"}, "peaks": [[117.039597, 11.0], [119.050102, 102.0], [125.024498, 23.0], [145.029205, 330.0], [151.002701, 251.0], [152.005707, 13.0], [163.040894, 96.0], [175.004105, 10.0], [177.016998, 24.0], [227.069595, 29.0], [271.061401, 999.0], [272.064087, 97.0], [295.055298, 38.0], [307.083588, 200.0], [308.086609, 36.0], [313.070312, 14.0], [337.06781, 11.0], [397.09259, 15.0], [415.105103, 52.0], [433.11319, 20.0], [579.148804, 470.0], [580.159485, 80.0], [581.159973, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306946 isorhamnetin-3-O-galactoside-6''-rhamnoside (delta mass: 524.2247 Da; putative annotation: N/A; putative formula: C31H32N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1147.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E9_RE9_01_2998:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325862", "EXTRACTSCAN": "4323", "SCANS": "4323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0159008000-8c1bc68833b13eb41f45"}, "peaks": [[96.959297, 49.0], [102.092003, 15.0], [151.0056, 23.0], [151.0392, 40.0], [153.276993, 26.0], [153.437805, 10.0], [193.023102, 33.0], [234.076508, 31.0], [243.034805, 78.0], [271.0242, 113.0], [272.026001, 37.0], [284.031311, 43.0], [285.039886, 77.0], [287.056488, 36.0], [288.05191, 41.0], [299.018494, 259.0], [300.033508, 109.0], [314.046112, 471.0], [314.439514, 19.0], [315.052307, 406.0], [315.157806, 17.0], [316.068115, 45.0], [317.416504, 30.0], [318.114685, 21.0], [341.088806, 36.0], [342.036407, 43.0], [355.049286, 47.0], [362.551208, 13.0], [511.947205, 58.0], [619.608521, 33.0], [622.155518, 22.0], [623.161987, 999.0], [624.18457, 46.0], [625.192322, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetrin CollisionEnergy:102040 (delta mass: 896.1901 Da; putative annotation: N/A; putative formula: C56H32O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1343.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_BG2_01_3280:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325863", "EXTRACTSCAN": "4324", "SCANS": "4324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0009700000-86a490f3c1ba5930fddc"}, "peaks": [[151.004898, 11.0], [178.998795, 45.0], [226.026901, 13.0], [241.211304, 12.0], [255.031403, 23.0], [271.030487, 46.0], [271.962189, 12.0], [300.027313, 775.0], [301.035004, 542.0], [302.044495, 26.0], [429.088013, 13.0], [447.092987, 999.0], [448.097992, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-aspartic acid (delta mass: 213.0045 Da; putative annotation: N/A; putative formula: C5H12NO2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Amygdala_30_HILICneg:scan:8052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325864", "EXTRACTSCAN": "4325", "SCANS": "4325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-4f2063c536665c2eb171"}, "peaks": [[58.030201, 87.0], [59.014, 46.0], [70.947701, 17.0], [88.040497, 250.0], [114.020103, 81.0], [115.004097, 59.0], [130.051498, 125.0], [156.030701, 29.0], [174.020004, 17.0], [174.041107, 999.0], [366.986603, 20.0], [386.993896, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(4-HYDROXYPHENYL)PROPIONIC ACID (delta mass: 135.054 Da; putative annotation: N/A; putative formula: C5H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325865", "EXTRACTSCAN": "4326", "SCANS": "4326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0900000000-17767b3be786dd0af627"}, "peaks": [[68.996101, 38.0], [72.993698, 91.0], [91.055, 23.0], [103.055397, 312.0], [107.036102, 33.0], [112.983398, 12.0], [119.049896, 152.0], [134.047302, 324.0], [147.044693, 999.0], [150.059097, 11.0], [165.055603, 749.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 213.0481 Da; putative annotation: N/A; putative formula: C5H11NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:7178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325866", "EXTRACTSCAN": "4327", "SCANS": "4327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6639100000-08f11aeecb8e5573c4ca"}, "peaks": [[51.366798, 42.0], [52.3685, 53.0], [55.1614, 51.0], [55.1875, 53.0], [59.806801, 51.0], [60.623501, 47.0], [60.861, 48.0], [61.987701, 258.0], [62.856602, 52.0], [64.964302, 51.0], [73.3442, 48.0], [77.576797, 48.0], [83.049896, 117.0], [84.1213, 56.0], [84.585899, 57.0], [96.883499, 57.0], [101.0243, 59.0], [121.029503, 130.0], [125.024399, 104.0], [144.712708, 62.0], [147.045105, 87.0], [150.056107, 97.0], [157.014404, 66.0], [169.014603, 225.0], [181.050705, 167.0], [203.071503, 72.0], [205.087006, 416.0], [209.386597, 64.0], [315.106689, 62.0], [325.108002, 68.0], [327.124207, 999.0], [328.127289, 195.0], [344.910004, 77.0], [427.964386, 73.0], [477.177185, 110.0], [523.853027, 64.0], [535.652283, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dopamine - 40.0 eV (delta mass: 72.0212 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL45:scan:715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325867", "EXTRACTSCAN": "4328", "SCANS": "4328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-5940000000-b9d0c76b2a0f77eb8d60"}, "peaks": [[59.015598, 293.0], [80.965202, 172.0], [94.031197, 924.0], [108.047203, 99.0], [122.059097, 948.0], [152.072006, 999.0], [178.088898, 254.0], [206.082794, 205.0], [224.024399, 571.0], [224.109497, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 186.0282 Da; putative annotation: N/A; putative formula: C8H13O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_06:scan:4784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325868", "EXTRACTSCAN": "4329", "SCANS": "4329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kii-9810000000-6cd83e3c6cd888bc9549"}, "peaks": [[59.012299, 719.0], [59.348701, 131.0], [71.0121, 724.0], [71.392601, 127.0], [73.028, 160.0], [89.022598, 999.0], [91.876701, 138.0], [94.207603, 137.0], [94.519699, 157.0], [97.5728, 159.0], [101.022797, 739.0], [106.1633, 138.0], [113.022697, 188.0], [119.0336, 273.0], [131.605896, 138.0], [149.044098, 159.0], [161.044205, 246.0], [171.883408, 167.0], [179.054993, 672.0], [198.576508, 455.0], [209.065094, 239.0], [283.121704, 151.0], [300.433014, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 287.101 Da; putative annotation: N/A; putative formula: C15H18N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325869", "EXTRACTSCAN": "4330", "SCANS": "4330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-8901100000-2fdcbc9662a916c5b326"}, "peaks": [[59.012901, 638.0], [71.013, 529.0], [89.023399, 999.0], [98.592201, 244.0], [101.023598, 416.0], [113.022598, 387.0], [113.622498, 260.0], [132.707108, 219.0], [136.040298, 243.0], [149.173294, 243.0], [161.045593, 280.0], [164.100601, 234.0], [166.049896, 274.0], [214.070999, 255.0], [345.448212, 300.0], [466.158386, 557.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 72.0089 Da; putative annotation: N/A; putative formula: N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:10133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325870", "EXTRACTSCAN": "4331", "SCANS": "4331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-d46fdba4e8af6136ea4a"}, "peaks": [[67.735199, 15.0], [93.246399, 15.0], [116.927597, 197.0], [132.009995, 19.0], [132.020798, 334.0], [156.057098, 50.0], [157.064606, 93.0], [167.049393, 19.0], [185.040802, 30.0], [185.060196, 999.0], [185.076401, 16.0], [185.079895, 31.0], [211.598495, 16.0], [213.055298, 83.0], [215.851501, 17.0], [256.170105, 29.0], [257.045013, 47.0], [257.1745, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 238.1064 Da; putative annotation: N/A; putative formula: C10H14N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:3025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325871", "EXTRACTSCAN": "4332", "SCANS": "4332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-3940000000-2477381cbdc8d12e489e"}, "peaks": [[52.307701, 42.0], [54.945, 35.0], [59.012901, 198.0], [71.013, 103.0], [85.028397, 63.0], [89.0233, 311.0], [96.217598, 36.0], [101.023697, 71.0], [113.023399, 55.0], [128.034393, 422.0], [131.034698, 48.0], [145.049698, 67.0], [149.045105, 52.0], [163.060394, 999.0], [163.075897, 51.0], [194.093704, 40.0], [205.072403, 92.0], [209.091904, 49.0], [221.680496, 57.0], [223.082306, 148.0], [256.09549, 46.0], [281.119507, 40.0], [295.103302, 542.0], [355.124695, 83.0], [387.588013, 46.0], [401.115692, 57.0], [401.167999, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol-2,4-diphosphate (delta mass: 97.9671 Da; putative annotation: N/A; putative formula: C2H-1N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.956000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325872", "EXTRACTSCAN": "4333", "SCANS": "4333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1049000000-df43ad30a4b551814af9"}, "peaks": [[62.2327, 12.0], [78.958, 53.0], [84.745399, 14.0], [96.9589, 15.0], [96.968697, 75.0], [104.561798, 10.0], [122.180702, 11.0], [128.035095, 16.0], [158.924698, 54.0], [222.069901, 14.0], [222.092606, 12.0], [241.011703, 442.0], [265.194794, 11.0], [283.957703, 10.0], [320.978302, 33.0], [338.988892, 999.0], [339.036896, 21.0], [349.52301, 12.0], [437.069885, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 352.1387 Da; putative annotation: N/A; putative formula: C16H32S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325873", "EXTRACTSCAN": "4334", "SCANS": "4334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-5911000000-50beed924b42c34f8bfc"}, "peaks": [[51.3568, 116.0], [59.013, 543.0], [71.012901, 491.0], [73.028397, 214.0], [81.432602, 122.0], [82.563904, 135.0], [89.023598, 999.0], [97.028801, 177.0], [98.6036, 127.0], [101.023697, 908.0], [113.0233, 707.0], [119.034203, 340.0], [128.034393, 661.0], [131.033295, 135.0], [143.034195, 487.0], [161.044998, 728.0], [179.056702, 339.0], [198.168396, 115.0], [207.087799, 228.0], [239.067902, 225.0], [247.273102, 134.0], [263.078186, 148.0], [293.155487, 162.0], [369.141205, 348.0], [391.063599, 123.0], [391.394806, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 416.1317 Da; putative annotation: N/A; putative formula: C16H12N14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:8331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325874", "EXTRACTSCAN": "4335", "SCANS": "4335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0902200000-4162c1ec459637a17cb8"}, "peaks": [[57.033699, 29.0], [59.013, 54.0], [66.2808, 14.0], [71.013, 30.0], [75.598297, 14.0], [89.023903, 22.0], [91.914101, 20.0], [97.029198, 17.0], [101.023903, 20.0], [101.060402, 141.0], [109.029198, 57.0], [113.024101, 33.0], [115.076202, 300.0], [116.079697, 19.0], [121.029297, 111.0], [123.008598, 186.0], [125.024101, 153.0], [139.003601, 31.0], [141.018997, 36.0], [143.070999, 33.0], [149.591995, 15.0], [151.003403, 341.0], [152.006607, 38.0], [165.055405, 813.0], [166.058594, 73.0], [167.034607, 26.0], [168.006104, 58.0], [169.013901, 999.0], [170.0177, 59.0], [179.071106, 301.0], [180.074295, 30.0], [183.0298, 22.0], [193.013901, 25.0], [193.052704, 17.0], [198.858093, 14.0], [205.086594, 25.0], [207.640305, 19.0], [211.024506, 166.0], [212.028397, 18.0], [223.097198, 52.0], [284.691803, 15.0], [291.388306, 16.0], [300.998505, 18.0], [313.056396, 47.0], [345.134003, 853.0], [346.137604, 213.0], [387.274414, 15.0], [415.124115, 831.0], [416.127289, 151.0], [496.539215, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Naphthol .beta.-D-glucuronide (delta mass: 114.0315 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_E:scan:1042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325875", "EXTRACTSCAN": "4336", "SCANS": "4336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7940000000-84ebcc49ae65843d60d9"}, "peaks": [[57.033699, 34.0], [59.012901, 197.0], [71.0131, 109.0], [72.992401, 25.0], [73.028801, 14.0], [75.008102, 118.0], [85.028999, 477.0], [86.032204, 10.0], [87.008202, 58.0], [89.023903, 38.0], [95.013496, 178.0], [99.0084, 180.0], [103.003403, 74.0], [109.029297, 86.0], [111.008499, 16.0], [113.0243, 999.0], [114.027603, 28.0], [115.003502, 46.0], [117.019203, 72.0], [129.019302, 61.0], [136.016403, 28.0], [157.014008, 20.0], [175.024704, 190.0], [239.070999, 22.0], [257.081909, 747.0], [258.0849, 65.0], [299.092712, 12.0], [371.112915, 23.0], [433.113708, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 167.0346 Da; putative annotation: N/A; putative formula: C4H10NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325876", "EXTRACTSCAN": "4337", "SCANS": "4337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-7921000000-bbd9630f37cc3e0d07cc"}, "peaks": [[59.013199, 284.0], [64.123802, 94.0], [71.013199, 440.0], [72.992699, 904.0], [80.847801, 125.0], [80.965302, 128.0], [85.029099, 538.0], [89.0242, 170.0], [89.083702, 104.0], [96.960197, 132.0], [101.024101, 177.0], [103.003502, 146.0], [113.0243, 999.0], [127.0513, 458.0], [131.034805, 246.0], [133.014404, 272.0], [138.971802, 113.0], [153.976196, 114.0], [154.996597, 454.0], [193.035904, 686.0], [228.655396, 112.0], [283.282501, 125.0], [291.099915, 612.0], [292.102692, 161.0], [302.068115, 149.0], [360.071503, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 343.0615 Da; putative annotation: N/A; putative formula: C17H14NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:1220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325877", "EXTRACTSCAN": "4338", "SCANS": "4338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qc-2941000000-099fde58b242d775ce16"}, "peaks": [[51.708698, 12.0], [53.300598, 12.0], [57.033901, 12.0], [59.013302, 37.0], [59.388199, 13.0], [63.9617, 17.0], [64.969704, 61.0], [67.291397, 13.0], [71.013397, 89.0], [72.9925, 76.0], [74.961601, 34.0], [75.153198, 13.0], [80.964401, 13.0], [85.029198, 295.0], [89.024498, 22.0], [95.013603, 96.0], [103.003197, 15.0], [105.658203, 15.0], [112.213203, 18.0], [113.016701, 34.0], [113.024597, 999.0], [116.972801, 156.0], [128.972305, 26.0], [133.014694, 29.0], [139.993698, 21.0], [140.863098, 14.0], [141.001694, 314.0], [144.967804, 21.0], [155.124695, 17.0], [157.013397, 18.0], [164.076294, 20.0], [170.983505, 30.0], [175.025101, 390.0], [198.059494, 336.0], [232.984299, 110.0], [240.1064, 35.0], [284.096313, 966.0], [285.100403, 58.0], [342.054993, 527.0], [409.523102, 17.0], [435.51239, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vaccinoside (delta mass: 536.139 Da; putative annotation: N/A; putative formula: C22H24N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1071.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_GA12_01_8313:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325878", "EXTRACTSCAN": "4339", "SCANS": "4339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0100090000-852ef330f089204c144c"}, "peaks": [[147.043304, 22.0], [163.039093, 85.0], [191.033798, 46.0], [329.103485, 20.0], [371.097809, 43.0], [373.093811, 24.0], [535.145386, 999.0], [536.146973, 58.0], [1071.306152, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eurostoside (delta mass: 984.3483 Da; putative annotation: N/A; putative formula: C44H52N14O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1475.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8479:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325879", "EXTRACTSCAN": "4340", "SCANS": "4340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0301900000-d1da9682136e0b107738"}, "peaks": [[113.024498, 10.0], [119.051399, 14.0], [121.029701, 33.0], [145.029099, 157.0], [147.045105, 30.0], [162.031403, 15.0], [163.039398, 139.0], [165.053101, 31.0], [183.069504, 17.0], [267.105804, 26.0], [311.092102, 119.0], [312.09491, 12.0], [329.103607, 26.0], [491.157013, 999.0], [492.1633, 199.0], [493.159698, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 246.014 Da; putative annotation: N/A; putative formula: C16H6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325880", "EXTRACTSCAN": "4341", "SCANS": "4341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9610000000-5f92c17aafcf895f5e95"}, "peaks": [[52.8755, 41.0], [54.1096, 40.0], [55.018902, 86.0], [57.060398, 41.0], [58.006001, 85.0], [59.013901, 999.0], [71.014, 950.0], [72.993202, 99.0], [73.0298, 48.0], [83.013802, 61.0], [85.029701, 188.0], [87.008797, 90.0], [89.024597, 989.0], [101.024597, 767.0], [113.024696, 304.0], [119.035103, 407.0], [131.035599, 100.0], [143.0345, 126.0], [149.046204, 71.0], [161.045807, 151.0], [162.246597, 44.0], [179.050903, 625.0], [221.046295, 468.0], [290.624298, 44.0], [324.730713, 40.0], [356.709198, 40.0], [395.993896, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 190.0482 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325881", "EXTRACTSCAN": "4342", "SCANS": "4342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9411100000-d934a6ae92345e70d977"}, "peaks": [[51.174999, 116.0], [53.595501, 112.0], [55.535999, 117.0], [55.917702, 114.0], [59.013199, 741.0], [63.807899, 127.0], [71.013199, 872.0], [73.028999, 179.0], [84.2565, 130.0], [85.0289, 488.0], [87.008598, 185.0], [89.024002, 793.0], [89.121902, 129.0], [92.505798, 130.0], [95.013496, 226.0], [97.029404, 172.0], [99.008499, 162.0], [101.0242, 999.0], [105.844902, 165.0], [113.024696, 692.0], [119.035004, 246.0], [161.045593, 258.0], [221.066895, 859.0], [230.061203, 138.0], [323.099304, 455.0], [379.843292, 158.0], [485.151794, 627.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 60.0509 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:4376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325882", "EXTRACTSCAN": "4343", "SCANS": "4343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pj0-8910000000-f7e8678bacaebf64a00c"}, "peaks": [[40.998798, 40.0], [43.0172, 40.0], [55.017502, 79.0], [57.0308, 40.0], [58.834301, 40.0], [59.0112, 999.0], [61.021, 40.0], [61.984299, 40.0], [62.9897, 34.0], [69.034302, 79.0], [69.622902, 34.0], [70.798103, 34.0], [71.0112, 577.0], [73.025497, 159.0], [83.009697, 79.0], [85.027, 159.0], [88.744598, 40.0], [89.0215, 597.0], [91.025597, 79.0], [92.026001, 40.0], [97.026604, 40.0], [101.020599, 719.0], [103.030602, 40.0], [106.042397, 308.0], [107.047699, 40.0], [109.024101, 40.0], [113.019203, 79.0], [115.0317, 79.0], [119.036301, 79.0], [120.022697, 40.0], [121.022499, 79.0], [130.030899, 40.0], [131.037704, 79.0], [133.653595, 34.0], [134.071503, 790.0], [143.036606, 40.0], [145.064102, 40.0], [147.042801, 40.0], [149.063995, 79.0], [161.038803, 40.0], [163.060501, 159.0], [169.029205, 40.0], [170.017395, 34.0], [173.098801, 34.0], [179.049393, 40.0], [181.069199, 408.0], [197.109802, 79.0], [205.020905, 40.0], [225.036804, 40.0], [241.120102, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 128.9666 Da; putative annotation: N/A; putative formula: CN5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:3287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325883", "EXTRACTSCAN": "4344", "SCANS": "4344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-c0f9f19d07817a5867ae"}, "peaks": [[41.999401, 39.0], [45.990898, 39.0], [58.002102, 39.0], [59.008301, 137.0], [61.983501, 92.0], [71.0103, 39.0], [73.029503, 39.0], [93.029503, 39.0], [112.043198, 39.0], [113.058601, 39.0], [113.532799, 39.0], [114.964401, 39.0], [116.039803, 46.0], [119.033699, 39.0], [122.061096, 39.0], [127.1073, 39.0], [141.027298, 39.0], [144.040695, 999.0], [144.954697, 39.0], [145.873306, 39.0], [151.041107, 39.0], [153.093002, 39.0], [153.989899, 39.0], [155.101105, 39.0], [157.134506, 39.0], [158.007797, 39.0], [160.037003, 39.0], [166.0448, 46.0], [172.074905, 39.0], [173.086594, 39.0], [174.025299, 39.0], [175.998001, 39.0], [182.041397, 39.0], [183.133408, 39.0], [185.070801, 46.0], [188.036499, 39.0], [190.948105, 39.0], [210.0672, 39.0], [212.008804, 39.0], [213.148102, 39.0], [237.150497, 39.0], [273.175598, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100671 naringenin-7-O-glucoside|Nari-7-Glc|Prunin|Naringenin 7-O-beta-D-glucoside|4',5-Dihydroxy-7-glucosyloxyflavanone|(S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopy (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:3439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325884", "EXTRACTSCAN": "4345", "SCANS": "4345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0980100000-23caf5c04c87629fde16"}, "peaks": [[83.014297, 26.0], [93.035202, 31.0], [107.014999, 90.0], [119.051102, 206.0], [125.025101, 31.0], [145.029099, 33.0], [151.003098, 533.0], [165.017899, 54.0], [169.012894, 51.0], [177.017303, 44.0], [185.059204, 16.0], [187.038498, 15.0], [227.071106, 29.0], [269.044586, 11.0], [271.061493, 999.0], [313.055603, 37.0], [433.114014, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:IA000373 5-HEPE (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:49_EPA_acid_H2O2_KOH:scan:3852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325885", "EXTRACTSCAN": "4346", "SCANS": "4346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-2797000000-abc7edfa7c4a79f86a95"}, "peaks": [[59.013599, 370.0], [65.667603, 38.0], [85.619102, 34.0], [111.6063, 44.0], [115.035797, 64.0], [115.039803, 999.0], [173.474701, 51.0], [201.164993, 208.0], [255.211899, 597.0], [277.103088, 37.0], [299.201996, 505.0], [312.480499, 40.0], [317.212494, 707.0], [372.075714, 39.0], [385.200592, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 321.1939 Da; putative annotation: N/A; putative formula: C18H27NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325886", "EXTRACTSCAN": "4347", "SCANS": "4347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0908000000-f450e3115c87f57ee539"}, "peaks": [[126.091103, 22.0], [130.085999, 60.0], [161.096207, 20.0], [163.111694, 915.0], [191.106903, 26.0], [276.196594, 91.0], [320.186493, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 326.1211 Da; putative annotation: N/A; putative formula: C10H18N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_15LM_BESC-234-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run105:scan:4761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325887", "EXTRACTSCAN": "4348", "SCANS": "4348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900100000-d56dcd4d994de10d716a"}, "peaks": [[59.013, 11.0], [73.0289, 48.0], [89.0242, 15.0], [93.034401, 126.0], [99.008797, 29.0], [99.044899, 27.0], [109.029602, 11.0], [111.044998, 68.0], [137.0242, 54.0], [143.035797, 15.0], [155.034805, 51.0], [163.060394, 15.0], [173.045395, 999.0], [325.114105, 88.0], [499.166809, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 176.0685 Da; putative annotation: N/A; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:1097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325888", "EXTRACTSCAN": "4349", "SCANS": "4349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v00-1922000000-1d2a0833d7756e9cbcaf"}, "peaks": [[71.014, 10.0], [75.979202, 11.0], [76.196899, 11.0], [85.029602, 11.0], [88.040398, 46.0], [97.414597, 10.0], [99.045197, 410.0], [108.021698, 327.0], [109.029602, 144.0], [121.029602, 11.0], [123.045303, 29.0], [133.521194, 11.0], [139.040497, 12.0], [143.035004, 224.0], [146.082199, 42.0], [147.0858, 11.0], [147.880905, 10.0], [147.888901, 11.0], [147.898605, 11.0], [147.906906, 30.0], [147.916595, 30.0], [147.925095, 25.0], [147.934494, 20.0], [147.944199, 11.0], [148.224792, 11.0], [151.040207, 11.0], [152.005005, 16.0], [152.011505, 496.0], [153.013794, 13.0], [153.019394, 151.0], [161.985992, 11.0], [163.040298, 19.0], [167.035294, 43.0], [175.052902, 20.0], [175.061203, 999.0], [175.069901, 13.0], [189.459305, 11.0], [202.078796, 400.0], [202.095993, 71.0], [202.100601, 53.0], [218.103607, 66.0], [219.106705, 45.0], [281.537201, 12.0], [315.041412, 14.0], [315.072296, 776.0], [315.088409, 11.0], [315.094391, 19.0], [414.487396, 12.0], [436.342712, 11.0], [491.142914, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 82.0007 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:10244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325889", "EXTRACTSCAN": "4350", "SCANS": "4350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1970000000-c52a7a9aa288ae66671d"}, "peaks": [[59.012299, 107.0], [68.994202, 11.0], [83.048401, 11.0], [99.004601, 47.0], [101.000397, 23.0], [107.0485, 48.0], [112.983902, 76.0], [121.027802, 188.0], [124.0056, 26.0], [126.999603, 31.0], [127.111099, 244.0], [129.126801, 21.0], [134.035599, 583.0], [135.042603, 22.0], [141.014801, 52.0], [147.006897, 70.0], [194.986603, 22.0], [195.137207, 51.0], [205.1577, 33.0], [211.129303, 66.0], [233.153, 79.0], [255.2099, 11.0], [277.142395, 999.0], [278.14621, 38.0], [299.199005, 12.0], [341.213287, 15.0], [358.991302, 14.0], [359.144104, 36.0], [359.221191, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 302.0529 Da; putative annotation: N/A; putative formula: C8H11N6O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D128_NEG:scan:562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325890", "EXTRACTSCAN": "4351", "SCANS": "4351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9601000000-e2d9f706b7d65d1e4729"}, "peaks": [[71.013298, 20.0], [72.9925, 15.0], [78.918297, 999.0], [80.916298, 11.0], [85.0289, 132.0], [95.013199, 54.0], [101.023903, 10.0], [113.023697, 432.0], [115.0028, 15.0], [131.034195, 14.0], [133.013596, 17.0], [157.013107, 10.0], [175.023895, 242.0], [177.127594, 64.0], [193.034302, 39.0], [397.14859, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 86.9955 Da; putative annotation: N/A; putative formula: C2HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_1:scan:867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325891", "EXTRACTSCAN": "4352", "SCANS": "4352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390000000-231e3f236ce6e8c972b7"}, "peaks": [[51.009499, 11.0], [68.313698, 11.0], [72.232201, 13.0], [78.958199, 17.0], [79.9561, 19.0], [80.034897, 10.0], [80.964302, 45.0], [110.516701, 11.0], [158.059799, 15.0], [159.533493, 13.0], [160.051498, 78.0], [160.075104, 71.0], [160.112396, 13.0], [161.019608, 12.0], [161.035004, 291.0], [162.0298, 31.0], [167.581406, 12.0], [172.040695, 18.0], [176.071304, 13.0], [186.091995, 18.0], [192.228104, 11.0], [201.019608, 16.0], [204.018402, 25.0], [204.041306, 999.0], [204.065308, 103.0], [204.100906, 76.0], [225.669403, 20.0], [248.033905, 58.0], [248.061295, 41.0], [248.091003, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 105.0412 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El15644_7:scan:5209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325892", "EXTRACTSCAN": "4353", "SCANS": "4353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-4910000000-bcaab0f6309bcaf8ffb0"}, "peaks": [[59.012798, 251.0], [61.9874, 111.0], [71.012802, 319.0], [72.008003, 54.0], [72.991997, 49.0], [73.028503, 41.0], [74.023804, 102.0], [85.028297, 31.0], [87.007698, 44.0], [88.0392, 23.0], [88.987, 86.0], [89.0233, 960.0], [96.007896, 25.0], [101.0233, 562.0], [104.026001, 24.0], [104.034203, 972.0], [105.018204, 37.0], [112.984596, 26.0], [113.0233, 239.0], [119.033897, 243.0], [127.049797, 57.0], [128.034195, 219.0], [130.086304, 65.0], [131.033997, 63.0], [131.045303, 35.0], [143.033707, 116.0], [145.060806, 42.0], [146.045105, 23.0], [149.044693, 40.0], [161.044601, 239.0], [166.086594, 73.0], [173.091904, 38.0], [179.055099, 999.0], [180.058105, 23.0], [185.056396, 26.0], [199.072006, 99.0], [209.092804, 23.0], [217.985397, 24.0], [221.065903, 415.0], [227.102997, 30.0], [240.134903, 28.0], [284.124603, 26.0], [341.107788, 26.0], [381.139496, 29.0], [403.183105, 52.0], [411.148499, 23.0], [415.192505, 23.0], [428.179688, 36.0], [445.202698, 95.0], [446.193207, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 172.0745 Da; putative annotation: N/A; putative formula: C9H16O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G9_697:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325893", "EXTRACTSCAN": "4354", "SCANS": "4354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-b1aa93b69217e305fc56"}, "peaks": [[59.012901, 130.0], [71.013199, 51.0], [73.028999, 23.0], [75.384499, 20.0], [88.5597, 21.0], [89.024002, 55.0], [101.024101, 28.0], [128.663101, 22.0], [151.0522, 12.0], [151.061005, 999.0], [151.073395, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 703.1757 Da; putative annotation: N/A; putative formula: C33H29N5O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1030.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:9430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325894", "EXTRACTSCAN": "4355", "SCANS": "4355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5779200000-2de5c035766648b37ef7"}, "peaks": [[51.7603, 35.0], [62.259399, 43.0], [63.514801, 45.0], [63.762001, 40.0], [64.911102, 46.0], [65.588303, 44.0], [66.368797, 54.0], [75.235802, 45.0], [83.049797, 194.0], [85.261398, 43.0], [85.715401, 45.0], [91.912201, 121.0], [91.915199, 100.0], [97.689102, 54.0], [109.029503, 144.0], [121.029297, 272.0], [122.024696, 351.0], [136.040405, 63.0], [139.081406, 47.0], [140.539505, 55.0], [147.044998, 125.0], [156.975204, 58.0], [174.439499, 58.0], [178.998398, 57.0], [179.071198, 146.0], [205.086807, 999.0], [206.090393, 97.0], [226.724594, 55.0], [241.754395, 53.0], [266.596405, 50.0], [297.205994, 54.0], [300.026703, 295.0], [301.03479, 229.0], [327.123596, 943.0], [328.127014, 162.0], [447.092896, 125.0], [448.377014, 59.0], [459.165985, 86.0], [470.046295, 55.0], [477.338409, 56.0], [920.874207, 71.0], [960.06311, 60.0], [1009.896179, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 389.1199 Da; putative annotation: N/A; putative formula: C22H19N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2fa_neg:scan:10795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325895", "EXTRACTSCAN": "4356", "SCANS": "4356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4889000000-7c08a11a9308e6185bff"}, "peaks": [[54.230202, 21.0], [59.0126, 53.0], [59.294498, 20.0], [59.889599, 21.0], [71.012604, 136.0], [75.709198, 25.0], [78.246803, 22.0], [81.961502, 25.0], [85.794098, 27.0], [87.008003, 34.0], [87.099701, 24.0], [89.0233, 470.0], [90.026604, 55.0], [92.218498, 98.0], [101.023499, 115.0], [102.026901, 37.0], [106.297897, 26.0], [113.023499, 95.0], [119.033997, 326.0], [120.037201, 50.0], [131.033997, 31.0], [140.010696, 75.0], [143.0336, 132.0], [149.044205, 31.0], [161.0448, 144.0], [162.048004, 40.0], [164.384201, 31.0], [179.054703, 613.0], [180.057999, 161.0], [196.036606, 44.0], [251.665695, 28.0], [253.215103, 657.0], [253.239807, 42.0], [255.230804, 551.0], [269.246185, 125.0], [281.246307, 47.0], [295.261108, 226.0], [297.277496, 219.0], [341.105988, 999.0], [342.109497, 967.0], [548.696472, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 37.9736 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:10089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325896", "EXTRACTSCAN": "4357", "SCANS": "4357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-3914000000-02cae7a4c2cf5fb49025"}, "peaks": [[53.448399, 119.0], [54.059799, 106.0], [54.5467, 112.0], [61.419701, 125.0], [67.999001, 144.0], [78.893799, 124.0], [91.912399, 198.0], [97.514297, 145.0], [107.103897, 130.0], [123.144402, 144.0], [142.852295, 157.0], [149.060593, 999.0], [150.063904, 363.0], [163.076096, 284.0], [191.056198, 864.0], [200.912094, 137.0], [207.1026, 165.0], [291.009399, 157.0], [294.1716, 153.0], [308.549011, 143.0], [313.144989, 600.0], [314.148102, 176.0], [338.623505, 139.0], [338.977692, 129.0], [339.61731, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 247.0932 Da; putative annotation: N/A; putative formula: C8H9N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_D:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325897", "EXTRACTSCAN": "4358", "SCANS": "4358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-9bb2ca5a3a1e84d0f96f"}, "peaks": [[72.007698, 60.0], [118.064796, 21.0], [119.0158, 15.0], [128.049393, 64.0], [131.036499, 31.0], [144.044403, 247.0], [145.047897, 12.0], [146.060104, 515.0], [147.063995, 18.0], [172.039597, 91.0], [190.0504, 999.0], [191.054092, 42.0], [195.084396, 24.0], [207.077194, 42.0], [212.032593, 31.0], [225.076996, 18.0], [285.049011, 19.0], [403.091614, 133.0], [404.09549, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 274.9801 Da; putative annotation: N/A; putative formula: C6H5N5O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:5044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325898", "EXTRACTSCAN": "4359", "SCANS": "4359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-f20225c9d3b401829191"}, "peaks": [[51.184601, 12.0], [59.0126, 17.0], [72.496696, 14.0], [75.214798, 11.0], [79.956001, 56.0], [80.963699, 77.0], [90.003601, 12.0], [102.945602, 17.0], [103.7696, 13.0], [108.092003, 11.0], [124.828499, 12.0], [132.043701, 12.0], [146.023407, 11.0], [209.607407, 13.0], [212.000397, 999.0], [213.003799, 28.0], [213.995605, 13.0], [223.837204, 18.0], [226.009796, 14.0], [231.963699, 32.0], [233.982498, 117.0], [262.4505, 11.0], [279.839111, 11.0], [295.926605, 17.0], [317.10849, 12.0], [322.714508, 12.0], [323.978088, 14.0], [404.980408, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 85.0159 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crt-10012018-2:scan:744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325899", "EXTRACTSCAN": "4360", "SCANS": "4360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g2c-1940000000-c07a1be5bbfd4a679bfa"}, "peaks": [[74.022003, 699.0], [76.112198, 300.0], [116.050903, 999.0], [124.041801, 300.0], [125.069099, 300.0], [129.053497, 300.0], [129.863098, 300.0], [130.067505, 300.0], [132.082901, 300.0], [140.032196, 300.0], [142.065903, 999.0], [143.078903, 300.0], [151.044006, 300.0], [152.477005, 300.0], [153.216995, 300.0], [156.064407, 300.0], [156.956299, 300.0], [159.0858, 300.0], [167.073395, 300.0], [186.059494, 300.0], [186.940598, 300.0], [196.987396, 300.0], [197.191498, 300.0], [203.086899, 999.0], [204.085999, 300.0], [207.033005, 300.0], [208.997803, 300.0], [223.941895, 300.0], [225.060806, 699.0], [228.867706, 300.0], [241.047394, 300.0], [270.78421, 300.0], [271.070007, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 661.5093 Da; putative annotation: N/A; putative formula: C44H63N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.534000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P3_Aq-Org_Mixed_B6:scan:1708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325900", "EXTRACTSCAN": "4361", "SCANS": "4361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9410010600-7576f742a2a48d75b4d6"}, "peaks": [[58.005798, 32.0], [59.013699, 745.0], [71.013901, 382.0], [72.993202, 38.0], [78.959099, 108.0], [83.014099, 13.0], [85.029404, 68.0], [87.008904, 16.0], [89.024399, 388.0], [95.013901, 14.0], [101.024498, 278.0], [101.031097, 14.0], [113.024498, 142.0], [119.035103, 165.0], [131.035095, 16.0], [143.035202, 44.0], [161.045593, 45.0], [167.012299, 11.0], [168.043396, 14.0], [179.056305, 152.0], [225.2229, 104.0], [239.238098, 43.0], [253.217194, 15.0], [255.232101, 11.0], [271.227203, 62.0], [280.264801, 84.0], [296.259888, 47.0], [308.262299, 10.0], [407.258301, 16.0], [534.489929, 206.0], [552.503601, 65.0], [714.55603, 999.0], [750.533813, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 343.0206 Da; putative annotation: N/A; putative formula: C11H10N3O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:5253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325901", "EXTRACTSCAN": "4362", "SCANS": "4362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2900100000-318d64aa35eb06c0b9e5"}, "peaks": [[71.014099, 64.0], [72.993202, 45.0], [78.311501, 14.0], [78.363197, 15.0], [85.0299, 292.0], [87.009201, 65.0], [87.011597, 13.0], [95.011803, 12.0], [95.014397, 120.0], [99.009201, 21.0], [103.004097, 25.0], [111.009399, 16.0], [113.025002, 999.0], [115.004204, 66.0], [126.892998, 13.0], [127.978401, 16.0], [129.020004, 32.0], [133.014893, 56.0], [149.650299, 15.0], [150.039307, 72.0], [152.027893, 100.0], [157.015198, 32.0], [173.738495, 16.0], [175.025803, 676.0], [183.345993, 13.0], [193.037292, 32.0], [262.048096, 208.0], [392.813599, 14.0], [408.951202, 13.0], [482.071106, 313.0], [517.395325, 16.0], [518.285706, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 339.0696 Da; putative annotation: N/A; putative formula: C15H18NO4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_98NEG:scan:5179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325902", "EXTRACTSCAN": "4363", "SCANS": "4363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2923000000-bd5351241e7ed506dfbb"}, "peaks": [[61.363701, 25.0], [63.108299, 23.0], [71.014, 94.0], [72.993301, 92.0], [75.008904, 64.0], [75.855797, 28.0], [77.990402, 21.0], [82.689697, 23.0], [84.430099, 24.0], [85.029999, 261.0], [89.024803, 32.0], [95.014503, 166.0], [95.192596, 26.0], [100.933998, 25.0], [101.025101, 115.0], [103.004303, 30.0], [104.2509, 22.0], [106.724297, 26.0], [109.012299, 24.0], [113.0252, 999.0], [114.598801, 23.0], [115.004402, 71.0], [118.3563, 24.0], [125.016998, 61.0], [131.035599, 76.0], [133.015198, 35.0], [150.0392, 193.0], [152.028503, 274.0], [154.616394, 33.0], [157.015396, 33.0], [161.046906, 44.0], [163.160599, 23.0], [173.476593, 28.0], [175.026199, 326.0], [181.007599, 295.0], [184.877899, 82.0], [193.036896, 317.0], [196.993393, 29.0], [234.451797, 28.0], [262.032715, 51.0], [262.048492, 941.0], [275.463013, 23.0], [301.533691, 29.0], [306.038696, 51.0], [320.054199, 183.0], [348.049591, 740.0], [378.059692, 153.0], [470.069397, 31.0], [482.072601, 62.0], [514.15033, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 285.0848 Da; putative annotation: N/A; putative formula: C12H15NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3313:scan:206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325903", "EXTRACTSCAN": "4364", "SCANS": "4364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1329000000-0ea5685bfcca93bc3385"}, "peaks": [[83.050903, 150.0], [104.896698, 80.0], [120.540001, 129.0], [121.0271, 116.0], [122.025597, 77.0], [205.104004, 259.0], [327.124908, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 410.093 Da; putative annotation: N/A; putative formula: C13H22N4O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:7253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325904", "EXTRACTSCAN": "4365", "SCANS": "4365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1940100000-7805626cc8662d7b5386"}, "peaks": [[50.872799, 39.0], [58.6693, 45.0], [59.013599, 50.0], [71.013702, 62.0], [85.029404, 123.0], [95.013802, 81.0], [103.003799, 85.0], [112.985802, 394.0], [113.024498, 999.0], [117.1465, 57.0], [139.933899, 50.0], [154.996399, 135.0], [159.117905, 205.0], [175.024597, 573.0], [193.035294, 952.0], [194.773605, 51.0], [205.123306, 425.0], [215.0177, 342.0], [243.013, 112.0], [273.111115, 680.0], [381.156494, 359.0], [403.137207, 240.0], [416.979492, 65.0], [449.142487, 356.0], [479.076996, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 400.1844 Da; putative annotation: N/A; putative formula: C18H28N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325905", "EXTRACTSCAN": "4366", "SCANS": "4366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-3922000000-55e3754c353ceb5b2506"}, "peaks": [[50.105999, 37.0], [50.919701, 41.0], [54.5233, 43.0], [59.013699, 73.0], [77.864502, 50.0], [85.029404, 138.0], [88.040199, 62.0], [92.061897, 99.0], [92.067001, 70.0], [95.013496, 58.0], [99.009003, 94.0], [103.0037, 65.0], [113.024399, 999.0], [175.024597, 383.0], [180.066299, 347.0], [203.266495, 58.0], [218.104507, 154.0], [230.013, 170.0], [274.004395, 147.0], [356.098907, 407.0], [559.314026, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 134.0731 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_61RZM_BESC-845-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run486:scan:1650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325906", "EXTRACTSCAN": "4367", "SCANS": "4367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ika-2960000000-f14351be3b615567816d"}, "peaks": [[59.013699, 108.0], [64.694702, 11.0], [68.3302, 10.0], [69.0345, 17.0], [69.562698, 11.0], [71.013802, 97.0], [73.029404, 46.0], [75.105103, 11.0], [85.029404, 64.0], [89.024399, 40.0], [97.029701, 27.0], [101.024399, 229.0], [103.040001, 13.0], [108.737701, 11.0], [112.986, 13.0], [113.024399, 43.0], [115.0401, 62.0], [131.035294, 23.0], [137.024597, 19.0], [145.520493, 12.0], [161.046097, 27.0], [163.061295, 999.0], [168.763794, 12.0], [173.497604, 24.0], [173.505402, 20.0], [202.078796, 310.0], [202.095795, 78.0], [202.100693, 47.0], [228.960205, 13.0], [286.674896, 10.0], [289.450806, 10.0], [297.115997, 24.0], [297.134491, 586.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 226.0478 Da; putative annotation: N/A; putative formula: C10H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F1:scan:711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325907", "EXTRACTSCAN": "4368", "SCANS": "4368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uds-4900000000-1621f202cb0f728de0b7"}, "peaks": [[59.013199, 660.0], [63.644199, 79.0], [71.013397, 440.0], [71.486801, 65.0], [73.305199, 63.0], [77.270798, 68.0], [79.241997, 69.0], [83.050301, 78.0], [87.977097, 78.0], [89.024101, 913.0], [101.0243, 476.0], [113.024597, 270.0], [116.9291, 175.0], [119.034897, 330.0], [119.379501, 77.0], [135.638306, 88.0], [150.685394, 98.0], [152.084503, 109.0], [153.019394, 999.0], [153.092194, 326.0], [154.988495, 82.0], [156.258102, 90.0], [161.046402, 100.0], [163.477798, 78.0], [179.056198, 258.0], [181.123993, 214.0], [197.0457, 972.0], [204.821793, 90.0], [225.113602, 212.0], [243.123001, 106.0], [296.478699, 76.0], [324.973297, 81.0], [385.184692, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 60.0202 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:2982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325908", "EXTRACTSCAN": "4369", "SCANS": "4369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9200000000-ccfd56f6e0c7a264840d"}, "peaks": [[58.004299, 44.0], [59.0121, 999.0], [71.0121, 621.0], [72.991302, 23.0], [73.027702, 19.0], [83.012001, 27.0], [85.027702, 93.0], [87.007004, 37.0], [89.022598, 509.0], [95.012001, 63.0], [101.022598, 308.0], [113.022697, 218.0], [119.033203, 131.0], [131.033295, 19.0], [143.033493, 44.0], [161.0439, 15.0], [179.054001, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 166.0263 Da; putative annotation: N/A; putative formula: C8H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060150:scan:788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325909", "EXTRACTSCAN": "4370", "SCANS": "4370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0932000000-c8c44d360a183bfe46ce"}, "peaks": [[125.0243, 87.0], [131.460495, 13.0], [131.465302, 26.0], [131.470703, 23.0], [131.476395, 22.0], [131.488403, 33.0], [131.4953, 16.0], [137.023895, 20.0], [139.039703, 17.0], [165.019104, 288.0], [166.025604, 12.0], [167.034698, 999.0], [193.014008, 389.0], [206.017105, 11.0], [206.021896, 12.0], [207.029602, 119.0], [247.060806, 32.0], [249.039902, 31.0], [271.060913, 37.0], [273.036804, 10.0], [274.048187, 15.0], [283.024811, 15.0], [287.055511, 53.0], [288.05899, 22.0], [289.071411, 405.0], [300.058502, 10.0], [305.066193, 236.0], [315.050598, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 192.0279 Da; putative annotation: N/A; putative formula: C7H12O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D132_NEG:scan:721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325910", "EXTRACTSCAN": "4371", "SCANS": "4371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-1493000000-c7e4db22a1d2b5ff979a"}, "peaks": [[53.264599, 26.0], [62.707199, 22.0], [69.129501, 23.0], [76.244904, 21.0], [88.239304, 21.0], [93.034203, 187.0], [94.424004, 21.0], [99.008202, 63.0], [104.988297, 25.0], [106.4403, 25.0], [109.966499, 25.0], [109.9711, 20.0], [112.987396, 39.0], [121.3274, 23.0], [129.012405, 432.0], [133.029007, 47.0], [142.998093, 151.0], [145.465805, 23.0], [163.0215, 37.0], [171.532898, 21.0], [172.0401, 27.0], [173.008408, 74.0], [189.0672, 39.0], [202.749802, 22.0], [206.027603, 667.0], [212.763306, 25.0], [223.054092, 999.0], [244.191605, 26.0], [245.036697, 128.0], [286.119812, 46.0], [303.080414, 55.0], [320.106598, 248.0], [350.873901, 26.0], [364.0961, 204.0], [386.078888, 101.0], [387.6073, 26.0], [496.077087, 42.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,6-DIHYDROURACIL\"\" (delta mass: 84.0208 Da; putative annotation: N/A; putative formula: C4H4O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S64_neg_1:scan:632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325911", "EXTRACTSCAN": "4372", "SCANS": "4372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-2900000000-0eb8b92e8c78dfae14c0"}, "peaks": [[52.172699, 26.0], [57.033798, 103.0], [58.0289, 148.0], [59.012901, 99.0], [68.0131, 96.0], [71.012901, 39.0], [84.044502, 419.0], [85.039497, 42.0], [93.0448, 129.0], [95.0242, 106.0], [95.0494, 115.0], [96.008202, 134.0], [96.960197, 74.0], [99.044998, 29.0], [100.039597, 87.0], [104.965302, 29.0], [109.028503, 45.0], [109.040001, 201.0], [109.065201, 63.0], [110.023903, 180.0], [111.055496, 409.0], [112.039398, 999.0], [112.9552, 51.0], [113.034798, 237.0], [125.060097, 56.0], [126.904999, 33.0], [127.050201, 205.0], [129.054993, 37.0], [135.080795, 100.0], [137.034607, 173.0], [137.059906, 55.0], [137.071198, 85.0], [138.019302, 65.0], [139.039795, 49.0], [139.051193, 28.0], [140.950699, 82.0], [151.0755, 34.0], [153.016006, 35.0], [153.029907, 796.0], [153.052994, 30.0], [153.066895, 37.0], [153.091904, 89.0], [154.061493, 93.0], [155.0457, 724.0], [165.030304, 40.0], [179.070602, 46.0], [182.022095, 33.0], [196.985306, 63.0], [197.057098, 241.0], [197.082108, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 198.163 Da; putative annotation: N/A; putative formula: C12H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:2182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325912", "EXTRACTSCAN": "4373", "SCANS": "4373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9736000000-ee68c044e2ce1439f144"}, "peaks": [[57.034302, 29.0], [59.013699, 228.0], [70.698303, 12.0], [71.013901, 225.0], [72.993202, 200.0], [73.029602, 52.0], [75.004997, 11.0], [75.008797, 150.0], [78.958801, 11.0], [85.029602, 233.0], [87.008797, 169.0], [89.024498, 84.0], [95.013802, 34.0], [99.008698, 39.0], [101.024399, 45.0], [103.003899, 58.0], [106.928902, 16.0], [112.985802, 38.0], [113.024498, 388.0], [114.027802, 15.0], [115.0037, 34.0], [117.019402, 28.0], [129.019699, 41.0], [131.035507, 37.0], [133.014206, 50.0], [139.004105, 14.0], [146.961197, 16.0], [157.014603, 36.0], [169.160202, 39.0], [174.956497, 71.0], [175.025604, 71.0], [183.006897, 13.0], [186.930298, 25.0], [193.035599, 197.0], [197.154495, 52.0], [215.165497, 448.0], [216.169296, 55.0], [254.917694, 11.0], [266.987488, 59.0], [286.994385, 15.0], [330.237701, 11.0], [391.19809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4E,6E)-2-(Hydroxymethyl)-3-(3-methoxy-3-oxopropyl)deca-4,6-dienoic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:2291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325913", "EXTRACTSCAN": "4374", "SCANS": "4374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gr-2970000000-a2f1118c39c36b4bce68"}, "peaks": [[60.991501, 56.0], [73.027901, 456.0], [106.041, 115.0], [135.116699, 131.0], [149.096298, 22.0], [163.1483, 67.0], [177.127594, 999.0], [189.127808, 871.0], [207.138504, 177.0], [221.120193, 56.0], [221.154205, 238.0], [235.133698, 24.0], [245.116592, 14.0], [253.145798, 21.0], [256.037598, 55.0], [271.061188, 517.0], [283.15509, 756.0], [351.018585, 14.0], [351.142792, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 386.1373 Da; putative annotation: N/A; putative formula: C14H22N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097056_n:scan:990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325914", "EXTRACTSCAN": "4375", "SCANS": "4375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9626150000-8145ade371e73ec3d284"}, "peaks": [[59.012402, 999.0], [63.2043, 81.0], [63.820202, 80.0], [71.012497, 524.0], [85.028198, 123.0], [89.023003, 428.0], [100.202499, 86.0], [100.654999, 81.0], [106.160301, 87.0], [113.015701, 110.0], [113.023102, 116.0], [124.6436, 110.0], [125.023003, 136.0], [129.638306, 97.0], [145.061203, 111.0], [153.018997, 111.0], [168.041901, 116.0], [171.065399, 208.0], [183.065994, 165.0], [205.173798, 107.0], [252.592194, 111.0], [261.520203, 102.0], [275.078003, 281.0], [350.250793, 94.0], [354.077515, 120.0], [355.081085, 119.0], [357.0979, 277.0], [369.097504, 392.0], [370.10791, 221.0], [371.115814, 114.0], [385.130493, 238.0], [401.12851, 134.0], [415.138489, 217.0], [535.183594, 535.0], [547.181213, 614.0], [565.194824, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 809.3548 Da; putative annotation: N/A; putative formula: C55H55NO-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "984.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-SEN12e:scan:6986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325915", "EXTRACTSCAN": "4376", "SCANS": "4376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-88a4166bbf0d47779517"}, "peaks": [[71.0121, 61.0], [72.991402, 184.0], [73.027802, 12.0], [75.007004, 122.0], [85.027702, 273.0], [86.030998, 29.0], [87.007004, 43.0], [89.022697, 31.0], [92.190201, 20.0], [95.0121, 92.0], [96.015602, 11.0], [99.007401, 19.0], [99.043602, 12.0], [101.022797, 35.0], [103.001999, 78.0], [112.986198, 11.0], [113.022797, 999.0], [114.0261, 121.0], [115.001999, 21.0], [116.981201, 100.0], [127.038498, 22.0], [129.017807, 23.0], [131.033493, 30.0], [133.012802, 25.0], [142.997101, 12.0], [158.992294, 30.0], [161.007706, 11.0], [171.027893, 13.0], [175.023407, 289.0], [176.026703, 40.0], [193.033997, 195.0], [194.037094, 24.0], [233.029602, 37.0], [249.024307, 14.0], [309.046509, 10.0], [424.292999, 12.0], [648.351624, 13.0], [823.380005, 13.0], [824.381226, 63.0], [880.369995, 13.0], [882.39032, 32.0], [940.394287, 35.0], [984.381775, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 808.3481 Da; putative annotation: N/A; putative formula: C49H52N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.373000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent4:scan:7974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325916", "EXTRACTSCAN": "4377", "SCANS": "4377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4910000000-1e38633c2c40eb9e3a86"}, "peaks": [[71.0121, 78.0], [72.991402, 187.0], [75.007103, 213.0], [81.033096, 12.0], [85.027802, 310.0], [87.007004, 59.0], [89.022697, 43.0], [92.190804, 13.0], [95.012001, 92.0], [99.007202, 28.0], [99.0438, 12.0], [101.023102, 51.0], [103.001999, 58.0], [105.017799, 17.0], [113.022797, 999.0], [113.030899, 20.0], [115.002197, 29.0], [116.9814, 113.0], [127.038803, 25.0], [129.018204, 21.0], [131.0336, 20.0], [133.012695, 38.0], [158.992401, 31.0], [171.029099, 21.0], [175.023499, 318.0], [175.037994, 19.0], [193.034195, 186.0], [233.0298, 33.0], [249.025894, 13.0], [251.040405, 12.0], [277.217194, 94.0], [278.22049, 72.0], [279.224792, 12.0], [286.267609, 11.0], [299.911011, 10.0], [395.877502, 12.0], [397.136688, 18.0], [397.611206, 11.0], [423.291901, 23.0], [470.256989, 13.0], [485.325897, 29.0], [507.768311, 13.0], [536.840576, 12.0], [599.359314, 34.0], [647.343384, 14.0], [661.353516, 13.0], [823.398499, 109.0], [881.392212, 38.0], [939.395386, 45.0], [983.383118, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 81.949 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.984000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0062_MX746106_negBA_15-015:scan:354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325917", "EXTRACTSCAN": "4378", "SCANS": "4378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-0900000000-8f51a456e9c1789babaf"}, "peaks": [[44.994598, 14.0], [57.032799, 10.0], [81.956398, 19.0], [93.030998, 23.0], [98.9524, 58.0], [98.959801, 31.0], [108.017601, 508.0], [109.026199, 72.0], [110.024902, 98.0], [110.031998, 22.0], [121.028503, 38.0], [122.034599, 27.0], [123.042099, 742.0], [124.043404, 23.0], [125.0466, 116.0], [135.024506, 16.0], [152.008102, 999.0], [153.015594, 107.0], [154.014893, 155.0], [166.520004, 36.0], [167.032394, 820.0], [169.038101, 108.0], [204.992203, 30.0], [248.974304, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 136.9646 Da; putative annotation: N/A; putative formula: N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA3_HILICneg:scan:5024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325918", "EXTRACTSCAN": "4379", "SCANS": "4379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-8910000000-a7625172fda66fabb044"}, "peaks": [[57.033199, 119.0], [59.012501, 964.0], [61.987, 189.0], [71.012497, 684.0], [72.991699, 946.0], [73.027901, 276.0], [75.007301, 401.0], [85.028099, 827.0], [87.007301, 458.0], [89.023003, 412.0], [95.012199, 199.0], [96.018898, 151.0], [97.028198, 117.0], [99.007401, 339.0], [99.924301, 114.0], [101.023102, 228.0], [103.002296, 269.0], [113.023102, 999.0], [117.017899, 103.0], [119.033798, 613.0], [123.031403, 240.0], [124.039001, 188.0], [129.018295, 93.0], [131.034103, 156.0], [132.044296, 232.0], [133.013199, 281.0], [133.031998, 349.0], [133.049301, 337.0], [139.025208, 93.0], [146.023804, 143.0], [147.031204, 146.0], [148.039597, 267.0], [151.038895, 148.0], [154.995102, 418.0], [159.0289, 151.0], [160.039505, 323.0], [161.022705, 185.0], [164.070602, 118.0], [175.023499, 102.0], [193.034897, 367.0], [215.1035, 90.0], [216.988495, 170.0], [228.989807, 115.0], [232.924103, 140.0], [240.989304, 101.0], [254.906799, 535.0], [274.881104, 117.0], [314.874207, 106.0], [322.053589, 95.0], [324.072815, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 164.0684 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325919", "EXTRACTSCAN": "4380", "SCANS": "4380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-9814000000-312d163d85b1fb518321"}, "peaks": [[50.231098, 86.0], [57.755501, 90.0], [59.012501, 999.0], [69.033203, 119.0], [71.012299, 626.0], [78.957603, 117.0], [85.028, 164.0], [89.023003, 506.0], [100.952202, 87.0], [101.023003, 279.0], [107.188904, 88.0], [123.043602, 321.0], [131.032898, 140.0], [149.044006, 175.0], [150.030807, 370.0], [151.038895, 778.0], [163.059906, 221.0], [167.036194, 105.0], [248.897003, 106.0], [258.383087, 94.0], [276.875488, 279.0], [294.885315, 115.0], [313.115204, 572.0], [313.237701, 816.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00702 PI 38:5 (delta mass: 97.9772 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.511000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_1:scan:3644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325920", "EXTRACTSCAN": "4381", "SCANS": "4381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0010000090-ba59de474887648af342"}, "peaks": [[98.167297, 21.0], [98.174599, 16.0], [173.407898, 29.0], [173.425705, 45.0], [202.078796, 95.0], [241.011597, 53.0], [281.248413, 37.0], [303.233307, 49.0], [417.242798, 47.0], [579.295776, 57.0], [597.306519, 14.0], [883.534912, 999.0], [884.538818, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 98.0053 Da; putative annotation: N/A; putative formula: C2H2N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1101M_20210330_8wk_RBG:scan:4170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325921", "EXTRACTSCAN": "4382", "SCANS": "4382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-7970000000-dae5de167c9b7bd6ef52"}, "peaks": [[54.260502, 101.0], [56.1931, 94.0], [59.012798, 503.0], [61.591301, 115.0], [71.012802, 207.0], [71.889198, 93.0], [79.980598, 103.0], [83.580704, 93.0], [87.175201, 99.0], [89.0233, 632.0], [100.588203, 91.0], [101.023201, 177.0], [113.0233, 168.0], [113.427002, 100.0], [114.709297, 118.0], [116.927399, 112.0], [117.645103, 101.0], [119.033897, 194.0], [121.434303, 98.0], [138.850006, 109.0], [145.880203, 95.0], [176.928207, 177.0], [179.055206, 408.0], [180.599197, 112.0], [194.938904, 158.0], [196.935699, 100.0], [208.206299, 106.0], [215.409103, 999.0], [216.003204, 94.0], [217.028793, 184.0], [224.550293, 101.0], [251.065598, 90.0], [270.189209, 101.0], [276.875397, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Desglucoruscin (delta mass: 46.0213 Da; putative annotation: N/A; putative formula: C5H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8491:scan:443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325922", "EXTRACTSCAN": "4383", "SCANS": "4383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0100010900-ca3ff9df347202380d08"}, "peaks": [[89.023804, 10.0], [101.025299, 20.0], [113.025703, 32.0], [131.0354, 133.0], [163.059402, 19.0], [383.25351, 14.0], [559.32843, 148.0], [560.33667, 11.0], [603.316223, 18.0], [705.387512, 999.0], [706.388123, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11,12,13-trihydroxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione (delta mass: 465.2778 Da; putative annotation: N/A; putative formula: C31H35N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.538000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_GE8_01_8231:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325923", "EXTRACTSCAN": "4384", "SCANS": "4384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0018900000-ecaaa6d483346c0e6b68"}, "peaks": [[97.065498, 21.0], [138.090302, 30.0], [161.080597, 14.0], [180.104401, 45.0], [218.153198, 87.0], [220.1716, 30.0], [222.111801, 25.0], [272.205902, 32.0], [287.166199, 13.0], [298.217712, 11.0], [300.195312, 22.0], [312.232788, 15.0], [314.212006, 14.0], [316.228394, 554.0], [317.230499, 15.0], [358.238708, 949.0], [359.24231, 91.0], [382.239288, 26.0], [388.249512, 22.0], [400.248688, 563.0], [401.252594, 54.0], [418.26059, 999.0], [419.264313, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic Acid (delta mass: 580.0462 Da; putative annotation: N/A; putative formula: C24H24N2O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:1110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325924", "EXTRACTSCAN": "4385", "SCANS": "4385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1898000000-36421a9955abf64fd194"}, "peaks": [[65.003502, 25.0], [89.039597, 24.0], [95.049698, 21.0], [96.960098, 53.0], [98.269203, 19.0], [107.113899, 19.0], [109.316399, 19.0], [117.034698, 63.0], [121.029404, 21.0], [123.009804, 24.0], [123.045799, 25.0], [125.024498, 96.0], [129.035095, 35.0], [133.029694, 43.0], [145.029602, 147.0], [147.0448, 28.0], [149.023895, 30.0], [157.0298, 49.0], [161.024597, 48.0], [163.040802, 49.0], [173.024597, 70.0], [175.0401, 32.0], [177.019196, 84.0], [185.024902, 83.0], [189.019302, 49.0], [200.012802, 31.0], [201.019608, 77.0], [203.035904, 62.0], [213.019394, 40.0], [217.014801, 25.0], [219.029007, 28.0], [229.013702, 152.0], [249.039093, 28.0], [257.009705, 78.0], [258.017792, 43.0], [271.597107, 25.0], [275.020294, 288.0], [279.456085, 22.0], [283.997192, 62.0], [289.070801, 46.0], [299.992004, 65.0], [300.97171, 15.0], [300.999115, 999.0], [481.063385, 60.0], [509.959412, 23.0], [783.066589, 92.0], [877.812378, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 131.8825 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:1083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325925", "EXTRACTSCAN": "4386", "SCANS": "4386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-05a208bddbe21e353455"}, "peaks": [[68.995499, 118.0], [123.031601, 105.0], [128.016602, 107.0], [129.021896, 268.0], [139.027298, 56.0], [149.048904, 58.0], [168.105606, 61.0], [192.102005, 999.0], [192.111801, 66.0], [210.114105, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 311.1729 Da; putative annotation: N/A; putative formula: C16H25NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_E6:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325926", "EXTRACTSCAN": "4387", "SCANS": "4387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-6900000000-659d08da6781a8ba2146"}, "peaks": [[52.416302, 88.0], [54.861599, 101.0], [57.6493, 101.0], [59.0131, 376.0], [61.7192, 92.0], [62.711102, 88.0], [71.013397, 385.0], [89.024101, 999.0], [91.915703, 155.0], [101.0242, 381.0], [113.024399, 198.0], [119.035301, 325.0], [119.262497, 111.0], [129.226501, 105.0], [131.034698, 713.0], [143.298599, 130.0], [149.045807, 466.0], [157.520706, 141.0], [179.056702, 329.0], [191.056305, 325.0], [288.440491, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 221.006 Da; putative annotation: N/A; putative formula: C10H8NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325927", "EXTRACTSCAN": "4388", "SCANS": "4388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090200000-dc8402d578c21de7a82d"}, "peaks": [[56.647099, 12.0], [59.013901, 12.0], [89.239601, 11.0], [90.0793, 11.0], [96.960197, 12.0], [113.024498, 14.0], [123.783501, 11.0], [149.878799, 12.0], [152.507507, 11.0], [152.579895, 13.0], [155.119095, 11.0], [176.381805, 11.0], [199.424194, 11.0], [202.078705, 999.0], [203.082108, 121.0], [335.112213, 18.0], [361.102509, 13.0], [379.068787, 12.0], [379.104309, 39.0], [379.14859, 12.0], [405.050201, 11.0], [405.084412, 17.0], [423.057587, 40.0], [423.094086, 183.0], [423.135895, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100728 D-Pantothenic Acid|Vitamin B5|(R)-Pantothenate|(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine|D-(+)-Pantothenic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G1_1-:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325928", "EXTRACTSCAN": "4389", "SCANS": "4389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rj-9440000000-90812b4b338a8cd63af9"}, "peaks": [[55.936199, 15.0], [59.013901, 24.0], [60.476299, 18.0], [71.013802, 181.0], [71.0504, 608.0], [72.0093, 37.0], [81.685402, 18.0], [88.0401, 999.0], [96.046501, 23.0], [99.044899, 95.0], [116.035202, 96.0], [116.071503, 33.0], [126.093002, 50.0], [128.072296, 328.0], [128.082993, 25.0], [144.029907, 24.0], [145.641205, 16.0], [146.082901, 533.0], [200.094803, 189.0], [210.556503, 16.0], [218.103699, 679.0], [223.472, 16.0], [246.1008, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 519.4658 Da; putative annotation: N/A; putative formula: C33H61NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.522000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:8076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325929", "EXTRACTSCAN": "4390", "SCANS": "4390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-060a-9301022000-e8751884adbd373ed362"}, "peaks": [[53.856602, 23.0], [57.033298, 25.0], [57.6077, 34.0], [58.004601, 27.0], [59.009499, 37.0], [59.0126, 999.0], [67.165298, 19.0], [70.028397, 37.0], [71.012497, 583.0], [72.991798, 49.0], [73.028397, 25.0], [74.023399, 42.0], [75.0075, 129.0], [77.615601, 22.0], [77.6278, 28.0], [78.957703, 91.0], [85.028297, 96.0], [86.023697, 21.0], [89.017799, 32.0], [89.023102, 427.0], [95.012497, 35.0], [100.039001, 54.0], [101.023102, 312.0], [113.023102, 151.0], [118.049301, 80.0], [119.033699, 220.0], [130.049301, 56.0], [143.033401, 33.0], [149.044098, 20.0], [152.994095, 24.0], [161.044205, 35.0], [164.727295, 19.0], [179.054794, 75.0], [197.189606, 92.0], [231.149597, 18.0], [243.195999, 67.0], [246.104996, 21.0], [251.2379, 23.0], [255.233902, 24.0], [267.233093, 38.0], [268.228088, 35.0], [280.235291, 30.0], [295.558594, 21.0], [304.489288, 21.0], [317.33551, 22.0], [374.291199, 513.0], [518.457581, 524.0], [536.468872, 231.0], [698.52002, 412.0], [698.632385, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.184 Da; putative annotation: N/A; putative formula: C27H29N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B7:scan:901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325930", "EXTRACTSCAN": "4391", "SCANS": "4391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9840000000-102ed744d240023177ca"}, "peaks": [[50.7593, 185.0], [54.0462, 176.0], [59.013199, 999.0], [62.563202, 188.0], [71.013496, 416.0], [83.013496, 434.0], [84.6287, 191.0], [85.029297, 293.0], [85.109001, 220.0], [87.315903, 249.0], [89.0242, 951.0], [91.217003, 199.0], [94.069603, 198.0], [101.024498, 423.0], [113.024498, 243.0], [115.9524, 244.0], [119.035103, 257.0], [145.050797, 663.0], [153.019897, 250.0], [154.027496, 817.0], [161.045197, 218.0], [162.136398, 221.0], [168.043198, 255.0], [169.051102, 827.0], [204.043503, 473.0], [211.098495, 329.0], [220.070694, 432.0], [222.264694, 222.0], [274.083008, 218.0], [282.182495, 227.0], [292.012512, 210.0], [347.036285, 224.0], [433.052795, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 310.092 Da; putative annotation: N/A; putative formula: C14H21N2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325931", "EXTRACTSCAN": "4392", "SCANS": "4392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q1-5900000000-ef8eb20baa6be4c3a506"}, "peaks": [[55.519699, 71.0], [59.012402, 135.0], [71.012604, 464.0], [89.0233, 917.0], [92.6576, 126.0], [95.281898, 91.0], [101.023499, 433.0], [113.023201, 391.0], [116.282898, 92.0], [119.033897, 94.0], [131.034195, 999.0], [138.975693, 129.0], [149.044403, 688.0], [263.080505, 182.0], [263.15741, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 464.1172 Da; putative annotation: N/A; putative formula: C21H25N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:7958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325932", "EXTRACTSCAN": "4393", "SCANS": "4393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02di-3938000000-4c182ed7c3de2fe5e9fb"}, "peaks": [[51.133202, 47.0], [53.989201, 40.0], [56.566898, 47.0], [56.583, 51.0], [59.0131, 64.0], [66.419899, 48.0], [67.163002, 45.0], [68.2267, 53.0], [69.170097, 46.0], [71.013199, 64.0], [82.405998, 53.0], [83.049599, 118.0], [93.155701, 51.0], [101.0243, 56.0], [102.696899, 60.0], [108.520302, 56.0], [109.029503, 64.0], [118.935097, 54.0], [119.700104, 49.0], [121.029602, 140.0], [125.0243, 271.0], [131.978607, 54.0], [137.713303, 59.0], [147.044998, 89.0], [169.014206, 999.0], [179.071198, 70.0], [193.783798, 55.0], [203.171097, 56.0], [205.0867, 420.0], [217.087296, 71.0], [225.692902, 55.0], [229.231903, 53.0], [247.024597, 65.0], [261.004211, 73.0], [281.588715, 59.0], [300.999207, 64.0], [303.209412, 62.0], [313.056305, 683.0], [314.060211, 105.0], [327.123688, 857.0], [328.127502, 146.0], [349.466003, 58.0], [377.029694, 62.0], [433.615601, 75.0], [552.935974, 63.0], [641.186707, 129.0], [757.072327, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 386.1578 Da; putative annotation: N/A; putative formula: C18H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:11421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325933", "EXTRACTSCAN": "4394", "SCANS": "4394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3944000000-48e762f9f38dbd444562"}, "peaks": [[52.075401, 64.0], [59.0131, 112.0], [71.013298, 153.0], [80.177299, 87.0], [81.530197, 78.0], [83.049896, 406.0], [93.0345, 89.0], [93.263603, 78.0], [101.024101, 102.0], [102.166, 73.0], [106.490501, 75.0], [109.029198, 103.0], [109.745697, 69.0], [112.985703, 395.0], [121.029404, 445.0], [125.023598, 92.0], [161.097198, 127.0], [179.107498, 437.0], [189.091904, 502.0], [190.095795, 104.0], [190.566299, 83.0], [203.107498, 389.0], [205.086807, 589.0], [221.118805, 115.0], [223.097595, 129.0], [232.509094, 90.0], [311.128815, 999.0], [312.132294, 201.0], [325.128906, 164.0], [568.208618, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 97.0953 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325934", "EXTRACTSCAN": "4395", "SCANS": "4395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2930000000-c2b750a23e166490c61f"}, "peaks": [[63.934799, 11.0], [70.795403, 12.0], [78.957497, 140.0], [80.780098, 11.0], [80.963898, 20.0], [87.007202, 29.0], [93.049698, 10.0], [94.917702, 11.0], [96.967903, 256.0], [98.918503, 11.0], [102.054497, 130.0], [105.017799, 66.0], [116.033897, 30.0], [124.005501, 80.0], [126.6464, 11.0], [128.033401, 136.0], [132.028305, 32.0], [136.005798, 21.0], [138.978607, 32.0], [146.044098, 999.0], [192.350998, 12.0], [193.033096, 14.0], [207.042603, 120.0], [210.9991, 73.0], [219.043793, 34.0], [222.128906, 17.0], [228.064301, 16.0], [229.010101, 285.0], [320.974396, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid (delta mass: 340.1897 Da; putative annotation: N/A; putative formula: C19H24N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089768:B12AB:scan:2696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325935", "EXTRACTSCAN": "4396", "SCANS": "4396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0910000000-dc8029d5b2c51c3c34f9"}, "peaks": [[97.064796, 29.0], [112.984901, 21.0], [125.096497, 635.0], [126.100197, 35.0], [169.086304, 19.0], [174.955597, 34.0], [187.097, 999.0], [188.100403, 35.0], [225.113205, 22.0], [243.123306, 30.0], [261.134094, 266.0], [261.161591, 17.0], [262.137604, 23.0], [339.200897, 14.0], [431.227295, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 580.3429 Da; putative annotation: N/A; putative formula: C34H49N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_E5:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325936", "EXTRACTSCAN": "4397", "SCANS": "4397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-b00e44643cf45639a15e"}, "peaks": [[50.656502, 47.0], [52.685902, 45.0], [53.4002, 44.0], [59.0131, 421.0], [67.302597, 52.0], [71.013397, 412.0], [73.843201, 48.0], [89.024002, 999.0], [89.029404, 56.0], [89.594597, 54.0], [101.0243, 294.0], [101.9338, 54.0], [113.024597, 304.0], [118.199501, 55.0], [119.034798, 390.0], [123.340698, 48.0], [129.009995, 60.0], [143.035294, 85.0], [147.420303, 60.0], [161.045898, 97.0], [179.056198, 311.0], [196.729996, 55.0], [224.820801, 61.0], [440.234985, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nitrotyrosine (delta mass: 147.0536 Da; putative annotation: N/A; putative formula: C6H13NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3C:scan:931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325937", "EXTRACTSCAN": "4398", "SCANS": "4398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1940000000-372d1212366e584cbd12"}, "peaks": [[56.5811, 46.0], [58.919899, 55.0], [59.571602, 57.0], [64.2547, 47.0], [80.192101, 45.0], [84.151802, 61.0], [86.215797, 51.0], [88.143204, 43.0], [92.9608, 53.0], [99.148102, 46.0], [102.839699, 47.0], [119.049599, 148.0], [122.016502, 48.0], [134.036697, 62.0], [135.068207, 87.0], [136.0401, 287.0], [144.113007, 48.0], [146.045197, 189.0], [163.051102, 759.0], [164.034607, 184.0], [173.455795, 70.0], [173.463104, 85.0], [181.061798, 281.0], [225.051498, 999.0], [276.611694, 55.0], [301.411194, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-3-Indolelactic acid - 40.0 eV (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Doentes:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325938", "EXTRACTSCAN": "4399", "SCANS": "4399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-1930000000-9d17d00730b3c122a5dc"}, "peaks": [[60.148998, 60.0], [64.295998, 55.0], [65.400902, 54.0], [67.079498, 57.0], [72.9925, 133.0], [107.0495, 120.0], [107.443001, 66.0], [116.049896, 350.0], [126.816803, 63.0], [128.049606, 254.0], [130.065399, 139.0], [142.065704, 286.0], [144.044998, 85.0], [158.060806, 903.0], [159.538193, 67.0], [172.662094, 63.0], [186.055405, 273.0], [204.065903, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dexpanthenol (delta mass: 205.1311 Da; putative annotation: N/A; putative formula: C9H19NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_F7_65:scan:430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325939", "EXTRACTSCAN": "4400", "SCANS": "4400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3190000000-0f5c0ed53b434b13517a"}, "peaks": [[55.018002, 15.0], [71.0494, 156.0], [72.044601, 78.0], [74.060402, 65.0], [99.0448, 33.0], [102.055702, 136.0], [126.092201, 12.0], [129.055603, 15.0], [204.123901, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Succinic semialdehyde (delta mass: 43.9886 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "145.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_78:scan:879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325940", "EXTRACTSCAN": "4401", "SCANS": "4401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-e94934fd97d90e00ea70"}, "peaks": [[57.0331, 134.0], [73.027901, 81.0], [83.012703, 11.0], [101.023102, 999.0], [145.012894, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 298.2489 Da; putative annotation: N/A; putative formula: C14H30N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.393000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_1c:scan:4095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325941", "EXTRACTSCAN": "4402", "SCANS": "4402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0790000000-bf56f33a70ee27d19c41"}, "peaks": [[69.285202, 11.0], [74.023399, 20.0], [78.957703, 53.0], [107.049004, 46.0], [111.080002, 11.0], [121.028099, 210.0], [121.032898, 14.0], [125.095596, 36.0], [127.106003, 11.0], [127.111504, 268.0], [128.115005, 17.0], [129.127304, 14.0], [134.035904, 614.0], [135.039001, 17.0], [135.043793, 18.0], [147.007294, 59.0], [155.1064, 10.0], [165.017899, 13.0], [205.158295, 29.0], [216.492401, 14.0], [216.503204, 11.0], [233.153305, 79.0], [277.143097, 999.0], [278.146393, 108.0], [279.231598, 18.0], [297.242096, 371.0], [298.245392, 27.0], [315.252502, 61.0], [490.811707, 13.0], [538.789978, 16.0], [540.403381, 15.0], [556.802612, 11.0], [575.425781, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-diphosphate (delta mass: 427.0305 Da; putative annotation: N/A; putative formula: C20H17N3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH1_2:scan:507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325942", "EXTRACTSCAN": "4403", "SCANS": "4403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1402900000-d089855206d6f9486024"}, "peaks": [[71.347801, 15.0], [78.9571, 131.0], [96.9683, 14.0], [134.046402, 288.0], [158.924606, 314.0], [176.934494, 13.0], [272.957794, 32.0], [290.967804, 13.0], [328.04361, 318.0], [329.049194, 14.0], [346.053986, 31.0], [408.015198, 154.0], [409.018585, 11.0], [426.022888, 999.0], [427.025513, 64.0], [429.995911, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 35.9795 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_B:scan:555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325943", "EXTRACTSCAN": "4404", "SCANS": "4404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1960000000-ab1cb97724fb6c74d718"}, "peaks": [[57.033199, 35.0], [62.2906, 11.0], [65.997002, 25.0], [71.0121, 15.0], [72.276398, 17.0], [72.279701, 19.0], [85.028, 25.0], [99.001999, 13.0], [99.007401, 167.0], [111.522797, 13.0], [129.018097, 999.0], [130.0215, 21.0], [155.678207, 11.0], [159.029297, 89.0], [176.0439, 111.0], [177.039307, 487.0], [212.0923, 20.0], [213.016693, 482.0], [213.149597, 71.0], [213.185303, 645.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 13.005 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325944", "EXTRACTSCAN": "4405", "SCANS": "4405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-2b880b8f27e1bb48076b"}, "peaks": [[48.295601, 11.0], [53.949902, 11.0], [54.199299, 11.0], [57.056999, 11.0], [71.9841, 15.0], [85.581802, 13.0], [88.390503, 11.0], [91.030998, 11.0], [97.725899, 11.0], [99.565804, 11.0], [121.854103, 14.0], [125.097198, 13.0], [125.327103, 14.0], [131.071396, 83.0], [143.209305, 11.0], [152.569702, 12.0], [153.092194, 23.0], [170.902298, 21.0], [171.1026, 47.0], [197.082001, 18.0], [197.117798, 16.0], [198.365402, 12.0], [202.078796, 999.0], [203.044601, 11.0], [203.082199, 152.0], [206.852097, 12.0], [215.092499, 179.0], [215.128799, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 11.0622 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep1:scan:3814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325945", "EXTRACTSCAN": "4406", "SCANS": "4406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-40a3fb202fc803e8b9a1"}, "peaks": [[47.9431, 14.0], [49.097, 11.0], [54.0261, 11.0], [57.752701, 13.0], [62.115799, 13.0], [81.893997, 11.0], [94.207397, 11.0], [127.619499, 13.0], [152.440903, 12.0], [168.9897, 23.0], [169.086899, 19.0], [169.123505, 24.0], [169.159897, 49.0], [174.065903, 12.0], [195.139099, 19.0], [197.991806, 37.0], [202.069199, 10.0], [202.078796, 999.0], [203.082001, 111.0], [213.015701, 47.0], [213.077103, 49.0], [213.113403, 90.0], [213.149597, 240.0], [213.186493, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 322.2519 Da; putative annotation: N/A; putative formula: C21H30N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_85NEG:scan:5893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325946", "EXTRACTSCAN": "4407", "SCANS": "4407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-4903300000-4ff8a365670d573f684b"}, "peaks": [[71.014099, 62.0], [72.993401, 28.0], [75.008904, 20.0], [85.0299, 367.0], [87.008904, 15.0], [89.024902, 39.0], [95.014297, 159.0], [96.960403, 32.0], [99.009201, 34.0], [101.024597, 17.0], [103.003899, 14.0], [113.025002, 999.0], [115.004204, 32.0], [117.019501, 15.0], [131.035599, 28.0], [133.014999, 90.0], [157.014694, 21.0], [175.025803, 289.0], [251.203293, 12.0], [321.245697, 629.0], [417.2677, 18.0], [497.225006, 13.0], [497.2771, 456.0], [497.352814, 66.0], [497.423309, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 386.2822 Da; putative annotation: N/A; putative formula: C25H38O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:4960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325947", "EXTRACTSCAN": "4408", "SCANS": "4408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9413000000-5ea05043cd2101eff8bc"}, "peaks": [[54.152802, 62.0], [54.6688, 65.0], [57.034, 81.0], [58.836201, 67.0], [59.013302, 899.0], [60.000999, 58.0], [63.625801, 67.0], [65.2659, 72.0], [68.9953, 78.0], [71.013397, 834.0], [78.958702, 74.0], [81.034302, 163.0], [83.963699, 74.0], [85.029297, 158.0], [89.0242, 601.0], [92.044098, 98.0], [101.022102, 384.0], [111.072998, 133.0], [113.0159, 241.0], [116.9841, 108.0], [119.019798, 240.0], [123.066299, 76.0], [152.705704, 78.0], [157.231201, 82.0], [161.0121, 75.0], [166.400299, 77.0], [171.873398, 80.0], [193.199905, 89.0], [228.985794, 95.0], [243.774704, 82.0], [271.205414, 97.0], [279.232208, 82.0], [287.237488, 290.0], [290.983093, 85.0], [305.381714, 79.0], [335.878113, 79.0], [352.980713, 95.0], [385.274811, 999.0], [386.279114, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of thymidine CollisionEnergy:102040 (delta mass: 46.0928 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0112_1:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325948", "EXTRACTSCAN": "4409", "SCANS": "4409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-3866a1631e65eac5d176"}, "peaks": [[112.984299, 17.0], [125.0345, 27.0], [151.050293, 31.0], [241.082901, 999.0], [242.0867, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 226.1807 Da; putative annotation: N/A; putative formula: C11H22N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325949", "EXTRACTSCAN": "4410", "SCANS": "4410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-1590602000-0ce51b2daf5ee7289e6f"}, "peaks": [[55.929298, 114.0], [60.385101, 113.0], [101.022797, 133.0], [112.983803, 147.0], [150.066895, 183.0], [160.729202, 132.0], [165.055496, 139.0], [165.537201, 140.0], [225.112396, 615.0], [278.641602, 136.0], [299.165588, 728.0], [461.218292, 999.0], [521.167419, 149.0], [687.392517, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 258.1832 Da; putative annotation: N/A; putative formula: C14H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325950", "EXTRACTSCAN": "4411", "SCANS": "4411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9550100000-14656aed40d1528d28b8"}, "peaks": [[50.1842, 31.0], [57.033199, 85.0], [59.0126, 230.0], [60.9104, 29.0], [68.846397, 27.0], [70.205299, 31.0], [71.012398, 490.0], [71.179703, 34.0], [72.9916, 238.0], [73.028, 54.0], [75.007202, 79.0], [79.353203, 29.0], [79.600998, 27.0], [83.012604, 40.0], [85.028, 706.0], [85.033096, 45.0], [87.007401, 62.0], [87.043701, 75.0], [89.022903, 184.0], [93.778702, 31.0], [95.012398, 144.0], [113.023003, 999.0], [115.002098, 89.0], [129.018906, 34.0], [133.013, 243.0], [146.907898, 30.0], [164.763504, 34.0], [175.0242, 67.0], [177.092499, 35.0], [189.091003, 204.0], [212.510193, 32.0], [229.084305, 77.0], [231.099899, 206.0], [233.028793, 34.0], [236.755096, 33.0], [245.079193, 247.0], [257.079102, 298.0], [257.175598, 351.0], [271.095215, 216.0], [275.091095, 68.0], [289.069489, 35.0], [292.645294, 37.0], [412.710205, 35.0], [413.104187, 44.0], [433.112915, 120.0], [433.206909, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 100.016 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:2794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325951", "EXTRACTSCAN": "4412", "SCANS": "4412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0044-5900000000-8fc475e26b1037cf2bdf"}, "peaks": [[50.571899, 17.0], [52.113899, 11.0], [55.017601, 24.0], [57.033199, 97.0], [58.004799, 13.0], [59.009602, 21.0], [59.0126, 478.0], [68.996803, 24.0], [71.012497, 269.0], [72.991798, 63.0], [73.028099, 33.0], [75.007599, 145.0], [83.012604, 18.0], [84.020401, 16.0], [85.028099, 644.0], [87.007401, 125.0], [89.023201, 99.0], [95.012497, 189.0], [99.007401, 244.0], [103.002403, 61.0], [111.007599, 29.0], [113.015602, 27.0], [113.023201, 375.0], [115.002502, 44.0], [117.018097, 81.0], [121.028503, 31.0], [127.8405, 16.0], [129.018204, 52.0], [134.036102, 999.0], [137.0233, 131.0], [139.0392, 35.0], [145.679001, 13.0], [149.059799, 404.0], [150.030304, 16.0], [175.023895, 44.0], [178.026398, 914.0], [191.923599, 17.0], [193.035797, 18.0], [193.050003, 932.0], [332.411499, 15.0], [356.352386, 17.0], [369.081207, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 262.2276 Da; putative annotation: N/A; putative formula: C14H26N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:19056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325952", "EXTRACTSCAN": "4413", "SCANS": "4413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gxx-0139002000-bc464d9dcb7112f6cace"}, "peaks": [[71.0159, 15.0], [87.0103, 13.0], [89.025902, 39.0], [101.024498, 17.0], [113.027802, 16.0], [119.034302, 26.0], [131.037399, 16.0], [143.0354, 20.0], [149.045807, 11.0], [153.002396, 12.0], [161.047607, 46.0], [171.104004, 21.0], [179.0569, 121.0], [255.233704, 14.0], [278.355103, 10.0], [279.234985, 714.0], [280.23761, 62.0], [291.194092, 20.0], [293.216309, 29.0], [293.249786, 52.0], [305.177704, 10.0], [307.194611, 21.0], [309.21051, 68.0], [311.225586, 743.0], [312.226196, 29.0], [321.248108, 29.0], [323.099609, 309.0], [324.104797, 22.0], [325.199402, 16.0], [327.220215, 42.0], [341.111908, 999.0], [342.116486, 56.0], [441.345612, 29.0], [443.214813, 14.0], [455.219299, 31.0], [456.224915, 110.0], [503.342194, 24.0], [585.41449, 40.0], [586.41803, 19.0], [603.317627, 43.0], [603.346619, 397.0], [603.43457, 169.0], [603.468384, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 114.0311 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325953", "EXTRACTSCAN": "4414", "SCANS": "4414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kms-9500000000-a458bab70add2784807e"}, "peaks": [[52.932201, 54.0], [56.894501, 55.0], [57.468899, 88.0], [57.485199, 63.0], [59.012501, 647.0], [61.987, 133.0], [65.312401, 60.0], [65.428703, 75.0], [68.996803, 218.0], [71.012398, 503.0], [73.028, 602.0], [75.2873, 64.0], [80.349197, 62.0], [80.915199, 139.0], [85.027901, 220.0], [87.007301, 73.0], [89.023003, 769.0], [91.801697, 107.0], [99.007401, 999.0], [101.023003, 960.0], [101.9702, 75.0], [103.172997, 69.0], [103.918503, 65.0], [112.9842, 104.0], [113.023003, 489.0], [119.033699, 331.0], [139.034897, 65.0], [143.033905, 108.0], [161.044098, 134.0], [179.056, 99.0], [185.458405, 79.0], [193.070694, 400.0], [222.968201, 89.0], [224.746094, 67.0], [244.725906, 76.0], [300.383514, 90.0], [355.125, 392.0], [409.058105, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 114.0311 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325954", "EXTRACTSCAN": "4415", "SCANS": "4415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9600000000-395f17b4cbd14fc297e8"}, "peaks": [[50.9025, 39.0], [59.012501, 543.0], [67.8862, 42.0], [68.996803, 104.0], [71.012398, 457.0], [71.253098, 44.0], [72.605797, 39.0], [72.991501, 46.0], [73.027901, 198.0], [80.915199, 68.0], [83.012299, 66.0], [85.027901, 149.0], [87.007202, 43.0], [89.022903, 999.0], [91.799301, 100.0], [99.007401, 347.0], [101.023102, 681.0], [102.101601, 48.0], [113.023201, 321.0], [113.0298, 57.0], [119.0336, 470.0], [131.0327, 46.0], [134.0457, 176.0], [143.033493, 97.0], [161.044601, 57.0], [167.522797, 44.0], [179.055603, 103.0], [181.412994, 50.0], [181.769394, 51.0], [185.060699, 41.0], [191.055603, 57.0], [193.070999, 70.0], [221.065506, 72.0], [263.076996, 74.0], [298.846313, 44.0], [300.023193, 63.0], [315.025085, 48.0], [355.123505, 203.0], [395.234009, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 222.0727 Da; putative annotation: N/A; putative formula: C12H16P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325955", "EXTRACTSCAN": "4416", "SCANS": "4416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9810000000-8425f58cbb247a3085ae"}, "peaks": [[55.017601, 11.0], [57.033298, 13.0], [58.004501, 14.0], [59.009399, 14.0], [59.012501, 522.0], [71.012398, 507.0], [72.991699, 36.0], [73.028, 112.0], [81.033096, 17.0], [83.012398, 52.0], [85.028099, 146.0], [87.007401, 118.0], [89.023003, 999.0], [91.800003, 33.0], [95.012604, 38.0], [97.028297, 38.0], [99.007401, 68.0], [101.015999, 15.0], [101.023003, 684.0], [111.007698, 14.0], [113.023003, 405.0], [113.030998, 14.0], [115.038902, 11.0], [119.0336, 421.0], [125.023003, 121.0], [131.0336, 77.0], [137.0233, 12.0], [141.0177, 16.0], [143.0336, 124.0], [149.044098, 38.0], [161.044403, 176.0], [161.0569, 11.0], [167.033905, 11.0], [179.055099, 324.0], [185.045303, 19.0], [193.070801, 76.0], [203.055496, 16.0], [221.065903, 368.0], [222.070206, 14.0], [245.067505, 25.0], [249.062195, 26.0], [263.0784, 22.0], [305.086304, 11.0], [323.098999, 11.0], [355.124512, 107.0], [383.119293, 90.0], [499.169403, 20.0], [517.17627, 58.0], [670.1297, 11.0], [679.229614, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 697.6222 Da; putative annotation: N/A; putative formula: C42H83NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "876.678000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:7732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325956", "EXTRACTSCAN": "4417", "SCANS": "4417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9601311010-8b2c26c754e25b594bed"}, "peaks": [[59.014, 684.0], [71.013901, 419.0], [75.644203, 163.0], [80.599197, 148.0], [89.0242, 871.0], [100.933899, 247.0], [101.024803, 453.0], [102.838097, 157.0], [113.024399, 259.0], [119.0355, 225.0], [131.344604, 170.0], [144.1483, 172.0], [337.34729, 332.0], [438.397003, 999.0], [522.260925, 163.0], [522.39978, 186.0], [627.983521, 175.0], [696.613586, 212.0], [876.670715, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15-Oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid (delta mass: 36.021 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230517_03_HETE_100:scan:3216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325957", "EXTRACTSCAN": "4418", "SCANS": "4418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0729000000-ed5a1b780439dd780fd8"}, "peaks": [[57.0345, 59.0], [73.6576, 27.0], [74.194702, 27.0], [107.086502, 36.0], [113.097099, 356.0], [120.757103, 29.0], [129.383102, 26.0], [139.112701, 152.0], [147.117905, 53.0], [155.906906, 30.0], [165.128693, 64.0], [167.107895, 74.0], [173.479706, 45.0], [203.107803, 31.0], [224.016998, 26.0], [273.222412, 204.0], [317.212311, 999.0], [344.442108, 28.0], [353.233093, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100660 Robinin|Kaem-3-Rob-7-Rha|Kaem-3-Gal-Rha-7-Rha|kaempferol-3-O-robinoside-7-O-rhamnoside|Kaempferol-3-O-galactose-rhamnose-7-O-rhamnose|3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)o (delta mass: 97.9776 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-5-455-4-S_IR02__264:scan:3653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325958", "EXTRACTSCAN": "4419", "SCANS": "4419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0090130600-9959cb76ac0704f39512"}, "peaks": [[77.887001, 69.0], [101.585701, 72.0], [104.564201, 79.0], [254.911102, 79.0], [255.029999, 113.0], [283.025299, 735.0], [284.033386, 520.0], [285.040894, 238.0], [322.99649, 145.0], [430.0914, 143.0], [452.523895, 78.0], [593.149414, 580.0], [640.83728, 84.0], [739.209473, 999.0], [777.16803, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 35.8963 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.968000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC127:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325959", "EXTRACTSCAN": "4420", "SCANS": "4420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1930000000-37bd8ac4649050ecc49c"}, "peaks": [[59.012299, 59.0], [71.012199, 67.0], [73.028198, 12.0], [79.955902, 11.0], [85.027802, 11.0], [89.022903, 80.0], [99.924202, 65.0], [101.022903, 66.0], [113.0233, 25.0], [115.919502, 58.0], [116.927101, 86.0], [118.898499, 14.0], [119.033798, 32.0], [127.868896, 56.0], [128.991196, 11.0], [136.981201, 47.0], [148.862793, 25.0], [156.894806, 26.0], [156.936096, 34.0], [158.845596, 35.0], [158.892105, 11.0], [159.8591, 30.0], [181.054001, 12.0], [181.057098, 13.0], [181.070999, 999.0], [182.073898, 52.0], [184.857803, 116.0], [185.953598, 29.0], [198.8853, 38.0], [199.850693, 104.0], [200.851303, 28.0], [216.833893, 13.0], [216.853394, 126.0], [216.886093, 25.0], [216.939606, 39.0], [216.970306, 14.0], [216.996399, 40.0], [217.029694, 169.0], [217.048706, 246.0], [217.068893, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:5451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325960", "EXTRACTSCAN": "4421", "SCANS": "4421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zl-9607000000-cf9fb8b3888920c1e517"}, "peaks": [[52.011501, 63.0], [53.5177, 59.0], [59.013199, 607.0], [71.013298, 409.0], [73.028999, 183.0], [73.706299, 63.0], [74.608902, 59.0], [75.632004, 60.0], [83.013397, 146.0], [85.029198, 76.0], [85.890701, 54.0], [87.008598, 496.0], [89.0243, 277.0], [95.147697, 66.0], [101.024399, 401.0], [113.024597, 358.0], [119.034698, 193.0], [143.035004, 113.0], [149.045105, 92.0], [161.045197, 262.0], [179.056198, 197.0], [186.775101, 75.0], [193.726898, 67.0], [323.098114, 323.0], [341.108398, 763.0], [383.120605, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 186.008 Da; putative annotation: N/A; putative formula: C10H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:2889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325961", "EXTRACTSCAN": "4422", "SCANS": "4422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-7903410000-5938cca82a0c20b03f1f"}, "peaks": [[58.0051, 23.0], [59.013199, 270.0], [61.464001, 26.0], [69.033997, 52.0], [71.013397, 423.0], [72.992599, 59.0], [73.0289, 62.0], [79.856697, 29.0], [81.034203, 33.0], [83.013901, 42.0], [85.029198, 142.0], [85.575798, 30.0], [87.008301, 60.0], [89.024101, 418.0], [95.013802, 69.0], [97.029404, 59.0], [101.0243, 309.0], [107.013702, 50.0], [108.0214, 64.0], [109.029297, 33.0], [113.024399, 185.0], [119.034897, 244.0], [121.0299, 28.0], [123.008598, 63.0], [125.024498, 273.0], [131.034698, 30.0], [135.009003, 190.0], [139.0401, 42.0], [141.228897, 32.0], [143.034897, 73.0], [149.045593, 47.0], [149.352295, 25.0], [152.011398, 95.0], [153.019699, 56.0], [161.045502, 55.0], [167.034607, 74.0], [179.056198, 260.0], [180.490997, 32.0], [221.066696, 170.0], [263.075714, 79.0], [323.098297, 999.0], [459.1138, 350.0], [477.123993, 247.0], [491.140991, 435.0], [527.117004, 334.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 421.1371 Da; putative annotation: N/A; putative formula: C18H11N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "600.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:3714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325962", "EXTRACTSCAN": "4423", "SCANS": "4423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-6901000000-b2835d6936873f5c58c7"}, "peaks": [[58.005402, 45.0], [59.0103, 18.0], [59.013199, 326.0], [71.013298, 486.0], [72.992599, 32.0], [80.050102, 30.0], [85.029297, 63.0], [87.008499, 38.0], [89.0242, 999.0], [90.034698, 32.0], [95.013702, 26.0], [101.024399, 314.0], [106.0299, 12.0], [108.045403, 25.0], [108.529198, 10.0], [113.024399, 266.0], [119.035004, 459.0], [121.0298, 14.0], [123.045197, 182.0], [124.040001, 23.0], [125.0243, 22.0], [126.055603, 10.0], [129.100006, 10.0], [129.351807, 11.0], [131.034897, 43.0], [134.024796, 371.0], [134.035202, 18.0], [143.035004, 96.0], [149.045303, 49.0], [152.035294, 411.0], [154.050995, 28.0], [161.045593, 117.0], [176.035202, 63.0], [179.056107, 356.0], [192.842606, 13.0], [192.994202, 11.0], [193.468201, 11.0], [194.045502, 29.0], [254.067505, 11.0], [285.098114, 27.0], [286.095612, 12.0], [314.088287, 35.0], [318.598907, 14.0], [332.098785, 481.0], [402.119812, 93.0], [420.130493, 144.0], [433.719513, 14.0], [435.284393, 15.0], [600.195129, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 146.0599 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325963", "EXTRACTSCAN": "4424", "SCANS": "4424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9501000000-4ca83aa0841de08bdd0f"}, "peaks": [[55.017899, 50.0], [57.0336, 73.0], [59.012798, 925.0], [69.122498, 45.0], [71.012802, 633.0], [72.992104, 158.0], [73.028397, 306.0], [75.007797, 67.0], [75.2584, 46.0], [78.958, 311.0], [80.964203, 182.0], [83.012901, 108.0], [85.028503, 250.0], [87.007797, 454.0], [89.023399, 999.0], [94.989304, 63.0], [95.013, 78.0], [96.959099, 153.0], [96.968597, 101.0], [97.028397, 90.0], [99.007698, 117.0], [100.0392, 45.0], [101.023399, 600.0], [103.078903, 53.0], [111.008003, 90.0], [111.018799, 44.0], [113.023499, 350.0], [116.369598, 58.0], [117.018402, 46.0], [119.034103, 141.0], [123.044098, 49.0], [124.999901, 49.0], [125.023598, 62.0], [127.039001, 56.0], [129.018402, 125.0], [131.034195, 99.0], [136.039703, 43.0], [143.034302, 87.0], [149.044907, 49.0], [161.044998, 305.0], [163.060699, 232.0], [193.071304, 499.0], [211.001297, 83.0], [211.170303, 67.0], [212.004196, 78.0], [257.043488, 55.0], [303.499512, 52.0], [324.073212, 98.0], [325.057892, 75.0], [325.114807, 764.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 180.0628 Da; putative annotation: 6-Amino-5-formamido-1,3-dimethyluracil; LC-tDDA; CE20; putative formula: C7H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-2-E189_IR002_254:scan:5769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325964", "EXTRACTSCAN": "4425", "SCANS": "4425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9600000000-568cc9560ce189328afe"}, "peaks": [[52.940601, 25.0], [57.032799, 36.0], [59.0121, 120.0], [59.585999, 23.0], [67.017303, 29.0], [69.0326, 36.0], [71.012199, 272.0], [72.991302, 505.0], [73.027802, 729.0], [76.864197, 30.0], [83.012299, 53.0], [85.027702, 565.0], [95.0121, 120.0], [99.007103, 187.0], [101.022797, 128.0], [103.038399, 41.0], [113.022797, 999.0], [115.002296, 30.0], [117.327698, 25.0], [129.018005, 68.0], [130.542404, 29.0], [131.033401, 320.0], [137.644699, 26.0], [151.418106, 25.0], [157.012802, 30.0], [175.023499, 371.0], [217.363098, 31.0], [243.205307, 32.0], [263.220612, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 210.1252 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine61_Top10_NEG:scan:1382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325965", "EXTRACTSCAN": "4426", "SCANS": "4426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rb-9221000000-26254230796bc219e22d"}, "peaks": [[57.033501, 146.0], [57.033901, 274.0], [57.034302, 224.0], [59.012901, 126.0], [59.013302, 158.0], [59.013699, 141.0], [71.012497, 244.0], [71.0131, 434.0], [71.013603, 578.0], [71.014198, 452.0], [71.014801, 253.0], [72.992104, 117.0], [72.992699, 169.0], [72.993202, 260.0], [72.993797, 134.0], [85.027901, 305.0], [85.028702, 582.0], [85.029404, 842.0], [85.030098, 740.0], [85.030899, 444.0], [85.031601, 172.0], [95.014, 140.0], [95.0149, 125.0], [96.957397, 118.0], [96.958298, 385.0], [96.959198, 713.0], [96.960098, 999.0], [96.960999, 842.0], [96.961899, 498.0], [96.962799, 171.0], [99.008301, 143.0], [99.009201, 155.0], [99.010201, 122.0], [113.022102, 340.0], [113.0233, 641.0], [113.024399, 918.0], [113.025497, 805.0], [113.026703, 485.0], [113.027802, 189.0], [209.110397, 141.0], [209.113297, 412.0], [209.116196, 705.0], [209.119003, 877.0], [209.121902, 650.0], [209.124802, 362.0], [385.154388, 163.0], [385.161499, 323.0], [385.168701, 472.0], [385.175812, 421.0], [385.183014, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 234.049 Da; putative annotation: N/A; putative formula: C7H10N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325966", "EXTRACTSCAN": "4427", "SCANS": "4427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-1900000000-4da9299b1893c399bb5a"}, "peaks": [[53.612, 15.0], [54.560101, 17.0], [59.013599, 68.0], [71.013603, 46.0], [72.992996, 145.0], [75.008499, 37.0], [85.029404, 40.0], [85.079102, 17.0], [89.0243, 97.0], [91.002403, 21.0], [99.008499, 42.0], [101.024498, 46.0], [103.003601, 130.0], [113.024498, 168.0], [116.624298, 21.0], [120.750702, 19.0], [129.019302, 124.0], [130.721603, 22.0], [131.035095, 121.0], [151.602798, 19.0], [157.014603, 24.0], [163.024307, 24.0], [175.024902, 47.0], [193.017105, 45.0], [193.035202, 999.0], [195.051193, 785.0], [233.042496, 38.0], [335.273895, 22.0], [427.088898, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.2726 Da; putative annotation: N/A; putative formula: C22H38N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325967", "EXTRACTSCAN": "4428", "SCANS": "4428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-6910000000-21c8fade490f4fe27901"}, "peaks": [[59.012501, 327.0], [59.643002, 75.0], [61.1758, 60.0], [66.871696, 68.0], [71.012398, 247.0], [78.860901, 81.0], [89.023003, 607.0], [101.023201, 173.0], [113.023102, 212.0], [119.033897, 282.0], [119.428299, 65.0], [143.033997, 209.0], [179.054993, 999.0], [192.225098, 62.0], [225.059998, 177.0], [254.376404, 74.0], [380.742096, 80.0], [392.304596, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384508-01!2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid (delta mass: 721.3797 Da; putative annotation: N/A; putative formula: C47H52N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1441.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_GA9_01_3203:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325968", "EXTRACTSCAN": "4429", "SCANS": "4429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0900010600-99ff44ebaeb33e4e897d"}, "peaks": [[113.024002, 50.0], [157.013306, 999.0], [158.021896, 18.0], [175.024307, 44.0], [562.360718, 223.0], [563.363586, 23.0], [702.370117, 16.0], [720.379028, 598.0], [721.385376, 170.0], [722.380127, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384648-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one (delta mass: 640.1569 Da; putative annotation: N/A; putative formula: C40H24N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1279.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3216:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325969", "EXTRACTSCAN": "4430", "SCANS": "4430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0028009000-ae2eaae12fbc1e2ab43d"}, "peaks": [[165.018707, 16.0], [271.023895, 49.0], [285.039093, 14.0], [299.019989, 315.0], [300.024506, 12.0], [313.032593, 19.0], [314.044189, 963.0], [315.051605, 173.0], [639.156311, 999.0], [640.161926, 214.0], [641.16217, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 312.1052 Da; putative annotation: N/A; putative formula: C9H16N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:4823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325970", "EXTRACTSCAN": "4431", "SCANS": "4431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-8900000000-7e4f1500a6d79cc3cdcd"}, "peaks": [[54.0285, 11.0], [55.018299, 15.0], [57.033901, 16.0], [58.005299, 39.0], [59.0131, 266.0], [61.298698, 11.0], [65.039101, 12.0], [69.033997, 22.0], [71.013298, 483.0], [72.992401, 61.0], [73.028999, 368.0], [78.835297, 10.0], [81.034103, 34.0], [83.013199, 12.0], [83.049896, 125.0], [85.029099, 99.0], [87.0084, 46.0], [89.024101, 635.0], [93.034401, 634.0], [99.008698, 69.0], [99.045197, 106.0], [101.0243, 373.0], [102.4263, 12.0], [105.525803, 11.0], [109.029503, 36.0], [111.045097, 185.0], [113.0243, 61.0], [119.034698, 53.0], [125.024696, 25.0], [129.019806, 23.0], [131.034897, 273.0], [137.024399, 188.0], [143.034897, 31.0], [149.045395, 999.0], [155.035202, 75.0], [159.647003, 11.0], [173.045395, 630.0], [191.056, 125.0], [251.076706, 13.0], [281.085388, 13.0], [293.088013, 21.0], [300.07431, 14.0], [311.097412, 40.0], [396.09259, 14.0], [466.167389, 13.0], [485.082794, 14.0], [485.190399, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 308.098 Da; putative annotation: N/A; putative formula: C10H12N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:2511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325971", "EXTRACTSCAN": "4432", "SCANS": "4432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0901000000-9ebd2efbe5e9c69be7fb"}, "peaks": [[117.034599, 34.0], [119.050102, 39.0], [134.037292, 28.0], [135.045197, 999.0], [145.029495, 151.0], [163.040298, 27.0], [179.034897, 392.0], [297.098206, 18.0], [307.082214, 200.0], [341.087311, 44.0], [443.134613, 66.0], [487.123688, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydrophaseic acid (delta mass: 35.9787 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:1968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325972", "EXTRACTSCAN": "4433", "SCANS": "4433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0490000000-b701d0b573d6101c7fc2"}, "peaks": [[57.0345, 18.0], [80.9683, 12.0], [83.050598, 37.0], [109.034401, 14.0], [116.070801, 26.0], [119.086197, 19.0], [121.066498, 42.0], [121.101097, 15.0], [123.080803, 96.0], [137.057907, 28.0], [137.097107, 14.0], [138.067001, 12.0], [139.074097, 30.0], [145.104202, 58.0], [153.093796, 17.0], [164.081802, 13.0], [169.085098, 31.0], [171.118103, 269.0], [188.079193, 14.0], [189.128601, 92.0], [201.126007, 80.0], [207.140594, 99.0], [219.138199, 56.0], [237.150406, 273.0], [281.090515, 17.0], [281.112396, 40.0], [281.140594, 999.0], [317.109802, 128.0], [317.1539, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 821.6111 Da; putative annotation: N/A; putative formula: C51H79N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1162.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:1844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325973", "EXTRACTSCAN": "4434", "SCANS": "4434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0239000500-3b23b35f71db96d170d4"}, "peaks": [[84.989098, 26.0], [89.022797, 51.0], [101.023003, 35.0], [113.0233, 23.0], [119.033501, 35.0], [126.903397, 16.0], [143.033997, 22.0], [152.9944, 47.0], [161.0448, 33.0], [168.042007, 14.0], [179.055695, 148.0], [180.058701, 19.0], [253.217804, 12.0], [255.231903, 203.0], [256.236389, 44.0], [279.232605, 13.0], [281.247894, 217.0], [282.252594, 68.0], [283.241699, 22.0], [283.265686, 76.0], [303.232086, 73.0], [304.235901, 14.0], [327.2323, 88.0], [328.236115, 19.0], [341.108307, 999.0], [342.111389, 228.0], [343.112701, 78.0], [377.085999, 17.0], [417.240509, 20.0], [419.256714, 62.0], [437.2659, 28.0], [439.223907, 11.0], [463.223602, 18.0], [480.309509, 13.0], [674.486328, 14.0], [675.492126, 17.0], [715.575317, 105.0], [716.584717, 34.0], [738.507385, 20.0], [744.551514, 85.0], [745.563599, 163.0], [746.568604, 283.0], [747.497498, 49.0], [748.498596, 21.0], [762.510986, 22.0], [768.549988, 14.0], [770.573303, 47.0], [820.46759, 26.0], [1082.832642, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-aspartic acid (delta mass: 174.934 Da; putative annotation: N/A; putative formula: H2NO6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M6-0803-NEG:scan:1986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325974", "EXTRACTSCAN": "4435", "SCANS": "4435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-8ada136fa6e3b0dc59ad"}, "peaks": [[58.030998, 68.0], [59.013199, 62.0], [88.039703, 137.0], [96.973198, 48.0], [114.019699, 35.0], [115.004501, 70.0], [130.049301, 202.0], [156.026794, 122.0], [174.0439, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(16:0_20:3) - [3-(hexadecanoyloxy)-2-[icosa-5.8.11-trienoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 81.9937 Da; putative annotation: N/A; putative formula: C6H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "941.528000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_58.156:scan:1459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325975", "EXTRACTSCAN": "4436", "SCANS": "4436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000000090-1bc6b7c1fa0945525038"}, "peaks": [[241.011597, 25.0], [255.230606, 22.0], [279.231812, 15.0], [281.247406, 20.0], [305.245392, 24.0], [391.223999, 17.0], [553.270386, 18.0], [859.528809, 999.0], [860.547424, 12.0], [883.523926, 30.0], [941.451111, 16.0], [941.477478, 16.0], [941.520203, 47.0], [941.591003, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00692 PI 36:2 (delta mass: 81.9945 Da; putative annotation: N/A; putative formula: C6H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.544000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_84.39:scan:1740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325976", "EXTRACTSCAN": "4437", "SCANS": "4437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000000090-17043a2b58717614d114"}, "peaks": [[241.011505, 23.0], [279.231598, 35.0], [283.263702, 42.0], [419.2547, 27.0], [581.308472, 38.0], [861.544678, 999.0], [885.544983, 11.0], [943.549377, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100677 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz (delta mass: 484.1213 Da; putative annotation: N/A; putative formula: C19H20N10O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:1928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325977", "EXTRACTSCAN": "4438", "SCANS": "4438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-0176900000-daffb4d033303a07add2"}, "peaks": [[66.847801, 16.0], [70.906601, 14.0], [72.028702, 16.0], [81.830498, 15.0], [92.742401, 17.0], [107.014297, 28.0], [151.004501, 79.0], [163.003494, 18.0], [178.998795, 28.0], [226.028198, 24.0], [227.035202, 24.0], [243.030396, 100.0], [254.023499, 27.0], [255.029999, 211.0], [271.024902, 541.0], [300.027588, 593.0], [301.034698, 144.0], [338.566498, 16.0], [340.613098, 19.0], [401.211212, 18.0], [445.197815, 18.0], [463.088715, 999.0], [477.822601, 20.0], [490.455902, 19.0], [757.216675, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 574.1683 Da; putative annotation: N/A; putative formula: C34H30N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1101.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_90RM_GW-4579-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run744:scan:2174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325978", "EXTRACTSCAN": "4439", "SCANS": "4439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0300090000-3362883205ee7c54dbff"}, "peaks": [[109.029503, 20.0], [111.045097, 44.0], [121.029404, 263.0], [123.045097, 45.0], [137.024307, 79.0], [155.035004, 92.0], [405.11911, 73.0], [421.114197, 16.0], [423.129913, 15.0], [527.118408, 14.0], [527.155029, 999.0], [573.160889, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022911 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 125.1278 Da; putative annotation: N/A; putative formula: C7H15N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_05:scan:4451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325979", "EXTRACTSCAN": "4440", "SCANS": "4440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0900000000-7d5b3d431aaf895b2788"}, "peaks": [[50.866199, 25.0], [53.103699, 25.0], [59.012299, 44.0], [71.012299, 45.0], [89.023003, 32.0], [101.022903, 55.0], [112.2174, 31.0], [119.034103, 29.0], [124.120201, 546.0], [181.070297, 999.0], [202.813995, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 178.0496 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325980", "EXTRACTSCAN": "4441", "SCANS": "4441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-6900020000-ad86f540f3560b9a1ef9"}, "peaks": [[59.012798, 646.0], [71.013, 145.0], [75.007797, 468.0], [85.028397, 113.0], [87.007797, 114.0], [89.023499, 519.0], [96.074997, 58.0], [97.028603, 165.0], [101.023598, 256.0], [105.0186, 176.0], [106.712402, 59.0], [113.024002, 179.0], [119.033997, 157.0], [128.034195, 75.0], [129.018997, 114.0], [130.086594, 57.0], [131.034393, 110.0], [141.0186, 110.0], [149.045395, 70.0], [161.045197, 213.0], [174.076706, 475.0], [175.024796, 181.0], [175.080307, 133.0], [176.056305, 87.0], [177.040207, 460.0], [179.055298, 305.0], [181.911194, 58.0], [221.066406, 206.0], [237.061096, 93.0], [306.200989, 130.0], [343.595306, 58.0], [383.120789, 71.0], [483.138397, 254.0], [519.15802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 72.0488 Da; putative annotation: N/A; putative formula: C4H9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:7122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325981", "EXTRACTSCAN": "4442", "SCANS": "4442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2910000000-3d40c5e624bb169155b7"}, "peaks": [[59.013, 181.0], [63.0368, 49.0], [65.401604, 52.0], [89.023499, 144.0], [90.711502, 51.0], [94.029297, 50.0], [97.029503, 51.0], [101.059898, 91.0], [105.8769, 54.0], [108.044899, 57.0], [111.0075, 52.0], [115.697601, 47.0], [134.036407, 58.0], [149.059998, 136.0], [175.039505, 348.0], [178.027206, 123.0], [193.050293, 999.0], [193.069595, 90.0], [221.082504, 97.0], [221.131302, 60.0], [265.072113, 119.0], [265.118011, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 412.2108 Da; putative annotation: N/A; putative formula: C22H36O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:7391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325982", "EXTRACTSCAN": "4443", "SCANS": "4443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kp3-9710230000-271929562274fc84fa53"}, "peaks": [[50.582699, 180.0], [53.4296, 142.0], [54.675098, 157.0], [59.012798, 723.0], [71.012703, 610.0], [89.023201, 796.0], [101.023102, 587.0], [101.7286, 196.0], [113.0233, 232.0], [119.034798, 269.0], [146.324402, 222.0], [161.045303, 202.0], [168.117004, 176.0], [194.286102, 157.0], [221.039093, 468.0], [429.213501, 775.0], [591.268982, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 768.2207 Da; putative annotation: N/A; putative formula: C45H36O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_U:scan:1240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325983", "EXTRACTSCAN": "4444", "SCANS": "4444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-3920000000-b4f087dadbf95c8fb4ae"}, "peaks": [[57.033699, 14.0], [59.013, 78.0], [63.961601, 15.0], [64.969597, 36.0], [71.013199, 96.0], [72.9925, 88.0], [73.028702, 16.0], [85.028999, 250.0], [87.008301, 15.0], [89.024002, 36.0], [95.013496, 94.0], [99.0084, 13.0], [101.0242, 19.0], [103.003502, 37.0], [113.024399, 999.0], [114.027603, 25.0], [115.003502, 48.0], [129.019699, 22.0], [131.034897, 28.0], [133.014206, 79.0], [139.993805, 12.0], [141.001602, 149.0], [153.016998, 32.0], [157.013702, 21.0], [164.075195, 23.0], [175.024796, 395.0], [193.035294, 26.0], [198.059494, 148.0], [240.105698, 26.0], [284.096313, 529.0], [285.100098, 30.0], [298.112091, 54.0], [366.099609, 42.0], [420.111298, 12.0], [440.102905, 11.0], [482.109589, 37.0], [591.181824, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347572-02_C30H39NO9_Pentanedioic acid, 2-[(2R,2'R,6'S,8a'S)-6'-(acetyloxy)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4-hydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)- (delta mass: 557.2654 Da; putative annotation: N/A; putative formula: C29H40N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1113.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_GE3_01_8226:scan:492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325984", "EXTRACTSCAN": "4445", "SCANS": "4445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000490000-120493ea74ad877c6f16"}, "peaks": [[245.068695, 13.0], [366.205994, 12.0], [392.2211, 19.0], [408.256989, 23.0], [424.213989, 12.0], [426.229187, 19.0], [434.234985, 233.0], [435.238312, 12.0], [452.244995, 166.0], [453.24649, 10.0], [468.278687, 15.0], [494.255707, 293.0], [495.25769, 33.0], [512.266724, 384.0], [513.26947, 50.0], [538.244629, 130.0], [539.245178, 24.0], [556.256714, 999.0], [557.258789, 201.0], [558.260315, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Ala (delta mass: 160.0853 Da; putative annotation: N/A; putative formula: C6H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_D_FrNEG:scan:5215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325985", "EXTRACTSCAN": "4446", "SCANS": "4446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6900000000-3ecf1ecb37b48b6381f6"}, "peaks": [[61.9879, 29.0], [61.988098, 28.0], [72.044998, 30.0], [72.045303, 33.0], [72.045601, 22.0], [79.9571, 28.0], [79.957397, 31.0], [79.957802, 21.0], [87.055298, 22.0], [87.055702, 57.0], [87.056099, 96.0], [87.056503, 112.0], [87.0569, 81.0], [87.057198, 44.0], [88.0392, 71.0], [88.039597, 236.0], [88.040001, 432.0], [88.040398, 603.0], [88.040802, 514.0], [88.041199, 311.0], [88.041496, 123.0], [88.041901, 34.0], [96.959503, 38.0], [96.9599, 57.0], [96.960403, 54.0], [96.9608, 35.0], [98.060204, 24.0], [98.060699, 42.0], [98.061096, 52.0], [98.0616, 38.0], [98.062103, 21.0], [115.086304, 63.0], [115.086899, 120.0], [115.087502, 174.0], [115.087997, 155.0], [115.0886, 96.0], [115.089203, 41.0], [128.035095, 27.0], [128.035797, 26.0], [159.073395, 25.0], [159.074295, 87.0], [159.075302, 314.0], [159.076202, 646.0], [159.077194, 999.0], [159.078094, 994.0], [159.079102, 641.0], [159.080002, 310.0], [159.080994, 90.0], [159.081894, 31.0], [159.082901, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 176.0472 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S1:scan:2496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325986", "EXTRACTSCAN": "4447", "SCANS": "4447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8911000000-7eac0956c4e555db3ff5"}, "peaks": [[57.0331, 81.0], [59.012299, 44.0], [68.934402, 13.0], [84.020203, 19.0], [85.003799, 27.0], [85.028, 999.0], [85.055099, 21.0], [86.031303, 19.0], [87.007103, 12.0], [103.002098, 15.0], [129.018097, 87.0], [134.035904, 19.0], [147.028702, 174.0], [190.937607, 17.0], [191.018906, 862.0], [191.109604, 12.0], [192.022507, 32.0], [193.049698, 44.0], [209.029602, 199.0], [367.066498, 13.0], [385.077789, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00573 PE 36:5 (delta mass: 781.5603 Da; putative annotation: N/A; putative formula: C46H75N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1518.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:3355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325987", "EXTRACTSCAN": "4448", "SCANS": "4448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0034000900-bc190a5f694f6da18054"}, "peaks": [[140.012299, 48.0], [196.037506, 29.0], [205.196701, 13.0], [253.217499, 422.0], [254.221298, 23.0], [255.232498, 21.0], [259.242615, 55.0], [279.233002, 17.0], [300.981201, 13.0], [303.233795, 548.0], [304.237396, 46.0], [450.262085, 38.0], [736.49353, 999.0], [737.496277, 151.0], [738.501404, 29.0], [760.491089, 20.0], [761.491699, 40.0], [762.507324, 35.0], [1518.043335, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 82.0028 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ESTDmix_ESTDmix-1ugmL_1_Rg70to1050-CE102040-leaf-S1_Run318:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325988", "EXTRACTSCAN": "4449", "SCANS": "4449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-ce6c0ff4113f964dc0bd"}, "peaks": [[59.0131, 22.0], [79.956902, 53.0], [117.034698, 21.0], [134.037399, 298.0], [149.060593, 50.0], [178.027206, 64.0], [193.050598, 999.0], [215.032196, 12.0], [275.053192, 46.0], [275.16861, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 386.1963 Da; putative annotation: N/A; putative formula: C21H30N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:13:scan:4120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325989", "EXTRACTSCAN": "4450", "SCANS": "4450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1509000000-9f3b7c9322a63ad8bea9"}, "peaks": [[72.993301, 163.0], [75.009003, 16.0], [80.319702, 11.0], [93.992599, 12.0], [97.596298, 10.0], [105.020401, 443.0], [114.057503, 13.0], [150.435898, 11.0], [151.076599, 13.0], [156.697098, 12.0], [183.010696, 84.0], [197.026993, 22.0], [235.1716, 21.0], [257.387695, 12.0], [295.190887, 28.0], [325.187103, 999.0], [325.311096, 50.0], [479.579193, 13.0], [627.140015, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Citramalic acid (delta mass: 182.0793 Da; putative annotation: N/A; putative formula: C7H10N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_9_T10_NEG:scan:5174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325990", "EXTRACTSCAN": "4451", "SCANS": "4451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7900000000-cdab21278d823bd60205"}, "peaks": [[57.033199, 55.0], [57.0336, 99.0], [57.034, 132.0], [57.034401, 105.0], [57.034801, 61.0], [57.035198, 18.0], [59.012901, 21.0], [59.013302, 23.0], [59.013699, 18.0], [78.958397, 31.0], [78.959, 34.0], [85.026901, 33.0], [85.027702, 122.0], [85.028397, 235.0], [85.029198, 342.0], [85.0299, 308.0], [85.030602, 190.0], [85.031403, 81.0], [85.032097, 23.0], [87.005997, 33.0], [87.006699, 128.0], [87.0075, 269.0], [87.008301, 417.0], [87.009102, 414.0], [87.009804, 265.0], [87.010597, 127.0], [87.011398, 37.0], [103.038101, 18.0], [103.039101, 32.0], [103.040001, 43.0], [103.041, 34.0], [103.042, 19.0], [129.016602, 23.0], [129.018005, 42.0], [129.019394, 57.0], [129.020798, 45.0], [129.022202, 26.0], [146.044601, 21.0], [146.046295, 33.0], [146.048004, 23.0], [147.023499, 55.0], [147.025208, 224.0], [147.026901, 543.0], [147.028595, 887.0], [147.030304, 999.0], [147.031998, 694.0], [147.033707, 371.0], [147.0354, 116.0], [147.037094, 37.0], [147.038803, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100878 N-Acetyl-DL-glutamic acid|Ac-Glu|N-Acetyl-DL-glutamate|N-Acetylglutamate|2-(Acetylamino)pentanedioic Acid (delta mass: 189.0643 Da; putative annotation: N/A; putative formula: C8H15NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:STD_MIX3_60stepped_1E5_Top5_1:scan:2685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325991", "EXTRACTSCAN": "4452", "SCANS": "4452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-296f3ba82a23350fead9"}, "peaks": [[58.028999, 68.0], [58.029202, 98.0], [58.0294, 87.0], [58.029701, 53.0], [59.012699, 60.0], [59.012901, 145.0], [59.0131, 238.0], [59.013401, 278.0], [59.013599, 197.0], [59.013802, 107.0], [100.075699, 53.0], [100.076202, 98.0], [100.076698, 139.0], [100.077202, 121.0], [100.077599, 73.0], [102.054199, 50.0], [102.054703, 172.0], [102.055199, 372.0], [102.055702, 590.0], [102.056198, 624.0], [102.056702, 417.0], [102.057198, 211.0], [102.057701, 60.0], [128.033493, 135.0], [128.034195, 310.0], [128.034805, 501.0], [128.035507, 555.0], [128.036194, 381.0], [128.036896, 200.0], [128.037598, 57.0], [144.064804, 48.0], [144.065598, 89.0], [144.066406, 125.0], [144.0672, 108.0], [144.0681, 66.0], [146.045502, 41.0], [146.046295, 41.0], [170.0439, 91.0], [170.044998, 153.0], [170.046097, 186.0], [170.047104, 137.0], [170.048203, 77.0], [188.051804, 56.0], [188.052994, 190.0], [188.054199, 496.0], [188.055405, 826.0], [188.056595, 999.0], [188.057907, 732.0], [188.059097, 410.0], [188.060303, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 521.5195 Da; putative annotation: N/A; putative formula: C34H67NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "700.576000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325992", "EXTRACTSCAN": "4453", "SCANS": "4453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9810020200-92a875491e533a2ea9dd"}, "peaks": [[55.019199, 15.0], [59.014, 999.0], [60.5121, 17.0], [61.4049, 12.0], [71.014, 468.0], [73.029701, 41.0], [74.782898, 10.0], [83.014099, 25.0], [85.029701, 68.0], [86.849297, 13.0], [87.009003, 22.0], [89.024696, 620.0], [89.5569, 14.0], [90.913803, 12.0], [95.014099, 27.0], [96.721603, 14.0], [100.933899, 526.0], [101.024696, 438.0], [113.024902, 224.0], [115.921204, 14.0], [119.035301, 312.0], [124.277702, 12.0], [130.944595, 369.0], [131.0354, 33.0], [141.017303, 53.0], [143.035507, 44.0], [149.045807, 25.0], [161.046005, 41.0], [179.056702, 131.0], [209.191895, 16.0], [225.320007, 13.0], [227.201996, 13.0], [237.223007, 49.0], [239.239105, 42.0], [241.217804, 19.0], [252.233398, 65.0], [254.249695, 16.0], [255.233307, 56.0], [268.229401, 14.0], [280.265686, 182.0], [296.26059, 25.0], [338.365112, 14.0], [490.499207, 62.0], [506.497192, 53.0], [514.904907, 13.0], [520.510681, 20.0], [536.50592, 94.0], [538.521912, 566.0], [700.573975, 685.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 382.1377 Da; putative annotation: N/A; putative formula: C17H22N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325993", "EXTRACTSCAN": "4454", "SCANS": "4454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-c25f1a27127f6e83d3e1"}, "peaks": [[65.143997, 16.0], [71.999496, 16.0], [79.956802, 80.0], [80.9646, 117.0], [137.235901, 17.0], [146.563004, 17.0], [212.002304, 999.0], [213.006195, 40.0], [236.557602, 18.0], [253.973999, 19.0], [283.304596, 16.0], [474.070587, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 493.056 Da; putative annotation: N/A; putative formula: C14H23NO14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ha:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325994", "EXTRACTSCAN": "4455", "SCANS": "4455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090100000-fa203702fc7e2153300b"}, "peaks": [[57.306599, 12.0], [62.187, 10.0], [79.956902, 52.0], [80.092598, 11.0], [80.9646, 68.0], [82.912903, 12.0], [95.946503, 13.0], [110.310204, 12.0], [137.709305, 14.0], [212.002304, 999.0], [213.006302, 64.0], [240.237198, 14.0], [407.617401, 15.0], [431.352997, 13.0], [446.993011, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 631.5875 Da; putative annotation: N/A; putative formula: C37H73N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.644000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325995", "EXTRACTSCAN": "4456", "SCANS": "4456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9411001000-ebe17db0d2cab0a4b686"}, "peaks": [[59.012798, 999.0], [70.991997, 14.0], [70.9963, 25.0], [71.012802, 640.0], [72.992203, 16.0], [73.028503, 18.0], [78.958099, 37.0], [83.012901, 28.0], [85.028503, 51.0], [87.007797, 26.0], [88.039497, 20.0], [89.023499, 984.0], [95.013, 29.0], [101.023598, 651.0], [113.023804, 288.0], [119.034401, 251.0], [131.034393, 40.0], [143.034805, 41.0], [149.045502, 21.0], [152.995605, 69.0], [161.045303, 27.0], [179.056107, 26.0], [237.222504, 39.0], [276.233093, 11.0], [278.248505, 117.0], [281.248688, 26.0], [283.263794, 147.0], [288.232605, 17.0], [303.233002, 34.0], [306.243805, 38.0], [309.277588, 11.0], [323.330688, 89.0], [351.326813, 23.0], [353.34079, 15.0], [369.337097, 49.0], [392.351715, 12.0], [394.368896, 83.0], [419.25351, 22.0], [437.266296, 15.0], [602.584412, 12.0], [630.584106, 256.0], [648.593628, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-pyruvic acid (delta mass: 15.9942 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:1044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325996", "EXTRACTSCAN": "4457", "SCANS": "4457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0590000000-86d18c426a4dee029f10"}, "peaks": [[74.023499, 32.0], [119.015602, 90.0], [130.065201, 28.0], [131.068604, 73.0], [132.044205, 30.0], [144.044495, 26.0], [145.047501, 34.0], [147.063507, 20.0], [174.058105, 158.0], [175.058807, 32.0], [177.127594, 22.0], [192.069199, 127.0], [202.053497, 999.0], [203.054596, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 117.766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.778000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:3890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325997", "EXTRACTSCAN": "4458", "SCANS": "4458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-9142000000-3b0b62ddbb81ea1f1129"}, "peaks": [[59.012299, 11.0], [78.946404, 20.0], [78.957497, 999.0], [78.971603, 18.0], [92.926399, 152.0], [94.9235, 65.0], [96.967903, 383.0], [134.045303, 117.0], [135.029404, 102.0], [135.047897, 11.0], [138.977997, 21.0], [150.978104, 41.0], [176.860397, 22.0], [190.000397, 12.0], [192.988602, 16.0], [210.999405, 634.0], [212.003098, 53.0], [218.855499, 13.0], [220.849899, 28.0], [275.122803, 10.0], [346.053894, 123.0], [347.036987, 349.0], [347.138885, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 12.0366 Da; putative annotation: N/A; putative formula: C2H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_508:scan:6814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325998", "EXTRACTSCAN": "4459", "SCANS": "4459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-620b9579fbeeaf85959b"}, "peaks": [[62.3605, 144.0], [92.920197, 167.0], [92.994102, 335.0], [96.960602, 398.0], [110.685898, 143.0], [122.038002, 397.0], [123.009102, 457.0], [123.0457, 603.0], [124.016701, 748.0], [151.040207, 999.0], [161.086304, 157.0], [165.056305, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4,2',4',6'-Pentahydroxychalcone (delta mass: 160.0734 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_27LM_BESC-307-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run158:scan:1811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017325999", "EXTRACTSCAN": "4460", "SCANS": "4460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0960000000-e707ea81d49c04301e06"}, "peaks": [[89.024399, 22.0], [107.013901, 20.0], [119.035004, 16.0], [123.045197, 16.0], [125.024498, 30.0], [135.045197, 251.0], [151.003693, 904.0], [151.014694, 20.0], [161.024506, 74.0], [162.027802, 35.0], [163.029602, 18.0], [179.056198, 70.0], [202.078796, 43.0], [287.056091, 999.0], [325.082886, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 629.3683 Da; putative annotation: N/A; putative formula: C35H55N3O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326000", "EXTRACTSCAN": "4461", "SCANS": "4461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9802000030-bc2511f9f5fa34fd854b"}, "peaks": [[59.013802, 329.0], [64.866798, 29.0], [70.065598, 34.0], [71.014, 451.0], [72.993202, 365.0], [73.029602, 95.0], [75.008797, 390.0], [75.011101, 43.0], [77.421204, 30.0], [80.314499, 33.0], [83.014, 41.0], [84.796303, 32.0], [85.029701, 496.0], [87.008904, 107.0], [89.024597, 107.0], [95.014, 101.0], [96.433601, 30.0], [99.009102, 215.0], [101.024399, 86.0], [103.003799, 175.0], [113.024597, 999.0], [114.028, 92.0], [115.003601, 49.0], [117.019501, 46.0], [121.5336, 31.0], [129.019394, 32.0], [131.035202, 137.0], [132.385605, 31.0], [133.014206, 46.0], [140.970505, 31.0], [149.462997, 32.0], [152.456894, 34.0], [157.014297, 59.0], [175.024994, 243.0], [193.035706, 543.0], [194.039093, 83.0], [247.489304, 33.0], [287.285614, 38.0], [289.056793, 59.0], [351.057587, 706.0], [352.061401, 207.0], [409.551086, 45.0], [574.978088, 34.0], [644.42627, 30.0], [709.595093, 40.0], [714.106873, 35.0], [745.954224, 35.0], [780.994202, 32.0], [821.397278, 82.0], [822.404297, 942.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 141.04 Da; putative annotation: N/A; putative formula: C2H3N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:4808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326001", "EXTRACTSCAN": "4462", "SCANS": "4462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-7902000000-90bde140b95af0455efc"}, "peaks": [[56.1269, 13.0], [62.528198, 13.0], [63.270802, 14.0], [68.100899, 14.0], [71.013298, 20.0], [72.004799, 23.0], [72.008598, 438.0], [73.028999, 159.0], [74.0243, 269.0], [81.034203, 18.0], [83.049698, 43.0], [85.029297, 26.0], [93.034401, 304.0], [93.040001, 26.0], [99.008797, 36.0], [99.045197, 57.0], [105.706596, 18.0], [109.029503, 20.0], [111.045197, 90.0], [118.050903, 999.0], [137.024597, 78.0], [137.605194, 18.0], [137.762604, 15.0], [143.033905, 18.0], [144.935501, 16.0], [155.035202, 43.0], [157.5746, 14.0], [159.280899, 15.0], [173.045395, 309.0], [181.573593, 17.0], [182.818497, 16.0], [270.059814, 20.0], [314.085785, 540.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 672.2641 Da; putative annotation: N/A; putative formula: C42H41O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.393000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:8571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326002", "EXTRACTSCAN": "4463", "SCANS": "4463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1229000000-521555aa04e8f749224d"}, "peaks": [[59.013, 13.0], [71.013199, 16.0], [83.049797, 155.0], [89.024101, 24.0], [93.034302, 23.0], [109.029297, 18.0], [121.029404, 150.0], [122.0326, 15.0], [189.091904, 157.0], [190.095596, 13.0], [205.086807, 284.0], [206.090103, 36.0], [311.128601, 999.0], [312.131989, 187.0], [491.191498, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 244.0679 Da; putative annotation: N/A; putative formula: C21H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326003", "EXTRACTSCAN": "4464", "SCANS": "4464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-8009000000-41f94317f378753653b0"}, "peaks": [[67.438904, 30.0], [78.957603, 728.0], [96.968102, 231.0], [134.045898, 37.0], [150.979095, 32.0], [192.9897, 18.0], [211.000305, 86.0], [346.055298, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Thr (delta mass: 232.1422 Da; putative annotation: N/A; putative formula: C10H20N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S3_W1:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326004", "EXTRACTSCAN": "4465", "SCANS": "4465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0970000000-85f4f69c6174938d358e"}, "peaks": [[74.024803, 28.0], [141.104706, 12.0], [143.119293, 226.0], [169.099106, 108.0], [169.136093, 16.0], [187.109497, 923.0], [231.1362, 999.0], [261.12439, 22.0], [298.140594, 27.0], [373.183411, 15.0], [373.217499, 17.0], [419.196686, 15.0], [427.2211, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 236.1761 Da; putative annotation: N/A; putative formula: C11H20N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:9314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326005", "EXTRACTSCAN": "4466", "SCANS": "4466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06g0-8960500000-b9e0af2d334551e622a1"}, "peaks": [[57.033401, 14.0], [59.012402, 621.0], [71.008003, 20.0], [71.012299, 261.0], [72.9916, 13.0], [73.028099, 20.0], [75.007004, 16.0], [76.020897, 13.0], [78.957497, 41.0], [83.012199, 16.0], [85.027802, 55.0], [87.007103, 139.0], [89.022797, 295.0], [89.028702, 20.0], [95.012398, 17.0], [96.967697, 12.0], [97.064201, 11.0], [99.006798, 14.0], [101.022697, 215.0], [110.974197, 17.0], [113.022598, 175.0], [119.033302, 143.0], [125.095398, 281.0], [129.017502, 21.0], [131.033493, 12.0], [141.015198, 45.0], [143.033905, 13.0], [152.994095, 171.0], [168.932297, 16.0], [169.010101, 121.0], [169.085602, 23.0], [170.978699, 12.0], [171.1008, 341.0], [187.095703, 114.0], [223.712296, 14.0], [235.168594, 260.0], [237.184402, 100.0], [239.163696, 25.0], [243.123306, 40.0], [251.010895, 21.0], [251.126205, 20.0], [253.180695, 25.0], [261.133209, 77.0], [273.148193, 13.0], [279.230713, 504.0], [280.233887, 64.0], [284.110504, 18.0], [316.225189, 12.0], [336.088898, 13.0], [415.231903, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 276.1004 Da; putative annotation: N/A; putative formula: C8H16N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_11NEG:scan:4826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326006", "EXTRACTSCAN": "4467", "SCANS": "4467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3910000000-53f673720c395cf9d1d2"}, "peaks": [[51.500401, 18.0], [59.0326, 19.0], [62.743999, 21.0], [67.320999, 19.0], [70.392403, 17.0], [71.014297, 23.0], [72.9935, 38.0], [73.029701, 26.0], [85.030197, 323.0], [90.922798, 21.0], [95.014603, 137.0], [101.025101, 24.0], [113.025398, 999.0], [121.030403, 48.0], [131.036102, 51.0], [175.026505, 371.0], [187.114395, 108.0], [189.057602, 48.0], [231.104797, 116.0], [275.095612, 192.0], [451.109589, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 246.137 Da; putative annotation: N/A; putative formula: C14H18N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_3NEG:scan:3406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326007", "EXTRACTSCAN": "4468", "SCANS": "4468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-7b30bf73d963ffa1247b"}, "peaks": [[79.957802, 74.0], [80.965599, 87.0], [132.046295, 49.0], [212.003906, 999.0], [458.207794, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of aloesin (delta mass: 370.19 Da; putative annotation: N/A; putative formula: C14H26N8O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "763.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_RA8_01_3154:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326008", "EXTRACTSCAN": "4469", "SCANS": "4469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0089000000-360a097c1561cec37ffa"}, "peaks": [[200.703506, 23.0], [203.073502, 52.0], [215.065308, 24.0], [231.071793, 91.0], [245.081894, 160.0], [248.045395, 12.0], [255.069901, 63.0], [273.077911, 453.0], [273.1315, 28.0], [285.08139, 79.0], [286.994202, 25.0], [303.084412, 33.0], [351.105896, 26.0], [393.119812, 999.0], [393.170105, 29.0], [394.129791, 32.0], [396.751495, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4,2',4',6'-Pentahydroxychalcone (delta mass: 576.1267 Da; putative annotation: N/A; putative formula: C30H24O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C12_GC12_01_3315:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326009", "EXTRACTSCAN": "4470", "SCANS": "4470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0950000000-acf1fd854cca8ac6e933"}, "peaks": [[79.427803, 12.0], [83.019997, 14.0], [86.139801, 29.0], [107.014603, 40.0], [125.024597, 37.0], [135.045898, 402.0], [151.005203, 999.0], [161.028595, 13.0], [169.0168, 32.0], [269.043915, 20.0], [287.057404, 862.0], [288.06369, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380369-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxy-2,5-diphenylphenoxy)oxane-2-carboxylic acid (delta mass: 468.1331 Da; putative annotation: N/A; putative formula: C28H24N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "935.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3063:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326010", "EXTRACTSCAN": "4471", "SCANS": "4471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290200000-19ea66d483eeb0de65c6"}, "peaks": [[85.0289, 21.0], [99.008904, 45.0], [103.001999, 24.0], [113.024002, 152.0], [115.002899, 23.0], [117.017899, 36.0], [117.031403, 30.0], [129.016907, 31.0], [175.024307, 126.0], [247.079102, 33.0], [248.083893, 93.0], [261.090607, 18.0], [275.0755, 33.0], [276.078705, 999.0], [277.084106, 27.0], [291.102295, 237.0], [292.105194, 51.0], [467.13559, 301.0], [468.141998, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 384.2282 Da; putative annotation: N/A; putative formula: C28H32O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_CordSerum:scan:6600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326011", "EXTRACTSCAN": "4472", "SCANS": "4472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-1910050000-578e748bff5969cb8353"}, "peaks": [[56.588299, 36.0], [59.013599, 40.0], [63.969002, 15.0], [71.013702, 42.0], [72.992996, 80.0], [77.666397, 16.0], [85.029297, 20.0], [86.030998, 17.0], [89.0243, 53.0], [96.9599, 24.0], [101.024399, 29.0], [103.003601, 62.0], [108.668297, 17.0], [113.024498, 103.0], [131.035095, 62.0], [133.014206, 49.0], [146.878006, 18.0], [153.0168, 20.0], [154.996506, 129.0], [157.014893, 20.0], [169.766296, 19.0], [175.024597, 29.0], [184.390594, 20.0], [193.020706, 15.0], [193.0354, 999.0], [215.017197, 121.0], [261.02359, 95.0], [271.335693, 17.0], [416.531189, 20.0], [509.276398, 746.0], [531.259216, 75.0], [541.248779, 55.0], [577.265503, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 370.1111 Da; putative annotation: N/A; putative formula: C13H22O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326012", "EXTRACTSCAN": "4473", "SCANS": "4473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-9a5dbc433af7a51e9225"}, "peaks": [[70.029503, 17.0], [74.024696, 62.0], [84.045197, 15.0], [98.024597, 12.0], [104.035301, 17.0], [116.035301, 141.0], [146.045898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 304.0902 Da; putative annotation: N/A; putative formula: C13H21O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326013", "EXTRACTSCAN": "4474", "SCANS": "4474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2901200000-c208e127ed1277a8a591"}, "peaks": [[59.0135, 65.0], [65.948799, 34.0], [71.013901, 41.0], [75.008301, 56.0], [85.024803, 29.0], [85.029404, 153.0], [87.759598, 29.0], [95.013802, 59.0], [99.008499, 78.0], [102.579102, 32.0], [103.003601, 67.0], [110.292198, 34.0], [112.985703, 56.0], [113.024399, 999.0], [167.1073, 458.0], [175.024704, 469.0], [192.103897, 33.0], [193.035004, 258.0], [195.582596, 37.0], [235.095306, 227.0], [303.161285, 59.0], [343.139496, 477.0], [411.127289, 249.0], [411.189606, 306.0], [458.819794, 41.0], [479.232788, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 310.1422 Da; putative annotation: N/A; putative formula: C17H26OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326014", "EXTRACTSCAN": "4475", "SCANS": "4475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fu-3902000000-3a748452cd549dd23032"}, "peaks": [[59.0135, 56.0], [59.436798, 20.0], [71.013702, 63.0], [72.992897, 46.0], [73.029602, 68.0], [75.008698, 46.0], [85.029404, 228.0], [89.0242, 31.0], [95.013802, 72.0], [99.008698, 110.0], [103.0037, 63.0], [113.024399, 999.0], [115.003799, 44.0], [116.9282, 30.0], [117.0196, 45.0], [124.2248, 27.0], [129.019104, 47.0], [173.638702, 26.0], [175.024597, 320.0], [191.107697, 532.0], [193.035599, 41.0], [199.445099, 29.0], [235.096207, 53.0], [245.117798, 33.0], [309.134308, 606.0], [309.167389, 50.0], [312.352905, 27.0], [485.260101, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 776.4225 Da; putative annotation: N/A; putative formula: C42H64O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.468000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326015", "EXTRACTSCAN": "4476", "SCANS": "4476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900002103-6371f392eb3420541755"}, "peaks": [[71.0131, 644.0], [72.992302, 13.0], [73.028702, 175.0], [75.008003, 14.0], [83.0131, 76.0], [85.028801, 231.0], [87.008003, 61.0], [89.023697, 552.0], [95.0131, 64.0], [97.028801, 47.0], [99.008102, 82.0], [101.023697, 844.0], [103.039299, 39.0], [111.008102, 71.0], [113.023804, 571.0], [115.039398, 27.0], [119.034401, 316.0], [124.016098, 17.0], [125.023804, 82.0], [129.018799, 66.0], [131.034393, 118.0], [141.018799, 59.0], [143.0345, 153.0], [149.044998, 25.0], [159.029602, 64.0], [161.045197, 302.0], [163.060806, 26.0], [179.056, 77.0], [205.071701, 23.0], [221.066895, 144.0], [247.082504, 23.0], [449.292114, 11.0], [467.302185, 221.0], [611.345215, 129.0], [613.361816, 23.0], [629.355896, 609.0], [773.398621, 27.0], [775.415283, 214.0], [791.410217, 127.0], [937.468201, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 225.0637 Da; putative annotation: N/A; putative formula: C10H11NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Brachy-5-438-3-R_IR02__047:scan:3093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326016", "EXTRACTSCAN": "4477", "SCANS": "4477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-2906000000-4a0d22d089fa85d1be1a"}, "peaks": [[58.2528, 67.0], [59.1535, 68.0], [59.824402, 60.0], [66.261902, 57.0], [70.579201, 78.0], [85.958702, 66.0], [90.531799, 62.0], [90.879303, 66.0], [107.721298, 73.0], [112.182899, 72.0], [135.043503, 202.0], [164.567398, 65.0], [173.044296, 512.0], [177.522903, 70.0], [179.034607, 398.0], [181.074997, 74.0], [191.055099, 166.0], [194.022995, 82.0], [229.625198, 81.0], [297.411102, 71.0], [325.504791, 92.0], [332.762787, 76.0], [353.088104, 999.0], [378.581604, 70.0], [578.155273, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 145.0523 Da; putative annotation: N/A; putative formula: C9H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326017", "EXTRACTSCAN": "4478", "SCANS": "4478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-3902000000-efbf412665b982662953"}, "peaks": [[56.257599, 15.0], [56.677101, 14.0], [57.944901, 14.0], [59.0135, 88.0], [62.195599, 14.0], [71.013702, 55.0], [72.992996, 139.0], [75.008698, 26.0], [85.029503, 93.0], [87.008499, 20.0], [89.0243, 119.0], [95.013496, 29.0], [99.008598, 20.0], [101.0242, 67.0], [103.003502, 130.0], [113.016899, 12.0], [113.0243, 276.0], [113.0317, 26.0], [117.018898, 20.0], [120.168701, 17.0], [129.003693, 15.0], [129.019104, 30.0], [131.034698, 92.0], [133.014206, 28.0], [142.505997, 17.0], [157.013306, 21.0], [162.055496, 42.0], [163.006607, 18.0], [163.023697, 22.0], [175.024307, 63.0], [193.019394, 22.0], [193.035202, 999.0], [258.076385, 21.0], [314.622894, 17.0], [338.088715, 385.0], [338.127289, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 74.0365 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326018", "EXTRACTSCAN": "4479", "SCANS": "4479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1449000000-2de9f309d6356658b44e"}, "peaks": [[71.012299, 10.0], [83.048599, 11.0], [89.022903, 23.0], [91.038597, 116.0], [97.064499, 18.0], [99.080002, 45.0], [111.080002, 38.0], [125.095802, 32.0], [127.111397, 40.0], [139.111496, 85.0], [159.065308, 21.0], [171.101593, 240.0], [173.080795, 29.0], [183.138, 55.0], [187.096298, 17.0], [193.122101, 22.0], [201.112198, 10.0], [209.117294, 14.0], [211.133194, 303.0], [229.144104, 163.0], [293.212585, 37.0], [311.222687, 122.0], [329.233307, 999.0], [403.197296, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 627.5004 Da; putative annotation: N/A; putative formula: C35H69N3O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Sept_m20:scan:1726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326019", "EXTRACTSCAN": "4480", "SCANS": "4480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9460010100-746750ca191877402171"}, "peaks": [[55.014, 22.0], [58.0009, 37.0], [59.008701, 999.0], [60.012001, 22.0], [71.0084, 586.0], [72.011703, 27.0], [72.988098, 51.0], [78.954803, 458.0], [83.010101, 30.0], [85.0261, 111.0], [87.006104, 37.0], [89.021599, 481.0], [90.025703, 25.0], [95.012299, 31.0], [96.968903, 28.0], [101.023499, 410.0], [102.0271, 20.0], [113.023499, 216.0], [119.034103, 238.0], [120.037598, 19.0], [131.033997, 34.0], [143.034302, 64.0], [152.994995, 199.0], [161.044601, 43.0], [179.055405, 87.0], [225.221802, 126.0], [226.2258, 29.0], [239.238007, 39.0], [253.217606, 63.0], [255.232895, 583.0], [256.235992, 84.0], [271.227814, 65.0], [272.232208, 17.0], [280.263397, 52.0], [281.248413, 530.0], [282.251801, 104.0], [283.264099, 217.0], [296.260101, 60.0], [434.269806, 21.0], [452.278107, 20.0], [480.310303, 32.0], [534.489624, 249.0], [535.492004, 156.0], [536.495972, 28.0], [552.500183, 94.0], [553.503601, 48.0], [674.514587, 25.0], [714.552124, 144.0], [715.558105, 135.0], [716.526184, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 590.3119 Da; putative annotation: N/A; putative formula: C42H42N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_78NEG:scan:5642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326020", "EXTRACTSCAN": "4481", "SCANS": "4481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3950010100-7834fcb641b6dd2e8862"}, "peaks": [[71.014198, 35.0], [85.029999, 365.0], [89.024803, 12.0], [95.014503, 135.0], [101.025002, 13.0], [103.004204, 16.0], [113.025101, 999.0], [115.004303, 11.0], [120.082703, 88.0], [124.077698, 46.0], [131.035904, 26.0], [133.015198, 26.0], [175.026199, 314.0], [215.120697, 28.0], [240.128693, 19.0], [241.136505, 21.0], [243.152206, 33.0], [253.136902, 71.0], [255.152405, 333.0], [257.168304, 22.0], [285.127014, 55.0], [287.142609, 282.0], [289.15799, 38.0], [369.177094, 15.0], [376.242706, 12.0], [397.208496, 17.0], [420.23349, 20.0], [464.222198, 13.0], [589.308105, 240.0], [765.34137, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 344.0738 Da; putative annotation: N/A; putative formula: C12H12N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326021", "EXTRACTSCAN": "4482", "SCANS": "4482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1190000000-b39cbbfa54a1a763d660"}, "peaks": [[79.957703, 96.0], [80.965599, 85.0], [96.960403, 10.0], [110.976196, 13.0], [131.038406, 10.0], [132.046295, 43.0], [136.900803, 23.0], [172.992294, 15.0], [180.891098, 54.0], [210.995895, 31.0], [212.003693, 999.0], [246.8694, 10.0], [248.975098, 10.0], [311.929596, 54.0], [343.042694, 23.0], [364.018494, 15.0], [397.970215, 12.0], [443.975586, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 10.0054 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326022", "EXTRACTSCAN": "4483", "SCANS": "4483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-164727e45d6db1a69db6"}, "peaks": [[47.577599, 11.0], [56.253101, 11.0], [57.803001, 11.0], [62.444199, 10.0], [86.199699, 12.0], [152.664795, 11.0], [152.723694, 17.0], [152.814407, 11.0], [168.066498, 15.0], [168.103195, 68.0], [190.485397, 12.0], [194.082794, 19.0], [202.068604, 12.0], [202.078705, 999.0], [203.082306, 148.0], [212.000793, 13.0], [212.056396, 47.0], [212.093094, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Oxo-10(E),12(E)-octadecadienoic acid (delta mass: 18.0143 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085520:20190429-ZJM-N-ZJM-1:scan:2610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326023", "EXTRACTSCAN": "4484", "SCANS": "4484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0291000000-9ba9810d327687c967d0"}, "peaks": [[123.084297, 14.0], [125.097397, 64.0], [155.112701, 10.0], [180.013596, 22.0], [185.116196, 125.0], [197.119003, 49.0], [267.237091, 27.0], [275.207092, 17.0], [277.225189, 20.0], [293.212891, 999.0], [311.160614, 32.0], [311.178711, 29.0], [311.223206, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 516.1388 Da; putative annotation: N/A; putative formula: C25H28N2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326024", "EXTRACTSCAN": "4485", "SCANS": "4485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3090000000-a01b644de6fb70ef76ce"}, "peaks": [[53.820099, 18.0], [79.955597, 103.0], [80.453201, 18.0], [80.9636, 151.0], [90.109001, 25.0], [91.791702, 48.0], [91.796799, 28.0], [127.826103, 21.0], [132.044601, 35.0], [146.448105, 22.0], [212.001694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 150.0316 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run306:scan:1182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326025", "EXTRACTSCAN": "4486", "SCANS": "4486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-7900000000-5125cfa35c1e4f54c34b"}, "peaks": [[59.013699, 999.0], [59.015598, 48.0], [59.0163, 30.0], [71.013702, 469.0], [71.016197, 20.0], [71.017097, 13.0], [72.992996, 12.0], [73.029404, 10.0], [83.013802, 20.0], [85.029404, 104.0], [87.008698, 22.0], [89.0243, 715.0], [89.027702, 24.0], [89.029198, 20.0], [93.0345, 14.0], [95.013802, 53.0], [101.024399, 300.0], [108.021698, 17.0], [110.000999, 10.0], [113.024498, 260.0], [119.035004, 334.0], [121.029503, 74.0], [123.045197, 208.0], [125.024399, 90.0], [131.035004, 55.0], [137.995895, 18.0], [143.035004, 126.0], [149.045593, 57.0], [152.011505, 14.0], [153.019394, 118.0], [161.045593, 184.0], [167.034897, 21.0], [168.042801, 33.0], [169.014297, 76.0], [169.050705, 11.0], [173.500107, 11.0], [179.056107, 911.0], [179.064804, 14.0], [179.070404, 14.0], [202.078796, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 702.139 Da; putative annotation: N/A; putative formula: C41H34O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1043.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-3_Neg_high:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326026", "EXTRACTSCAN": "4487", "SCANS": "4487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109000000-2e903194c465d26bc8cd"}, "peaks": [[101.022598, 14.0], [101.023201, 19.0], [101.023697, 15.0], [113.022697, 14.0], [113.0233, 17.0], [113.023903, 12.0], [119.0326, 13.0], [119.033302, 20.0], [119.033997, 21.0], [119.034698, 14.0], [143.033005, 13.0], [143.033905, 15.0], [161.042694, 19.0], [161.043793, 26.0], [161.044907, 21.0], [178.291107, 15.0], [178.292404, 15.0], [179.0513, 32.0], [179.052597, 64.0], [179.053894, 98.0], [179.055206, 97.0], [179.056503, 61.0], [179.0578, 28.0], [237.085999, 17.0], [237.087906, 30.0], [237.089905, 39.0], [237.091797, 30.0], [237.093796, 17.0], [341.084015, 19.0], [341.087311, 27.0], [341.090698, 27.0], [341.094086, 64.0], [341.097504, 225.0], [341.100891, 540.0], [341.104309, 881.0], [341.107605, 999.0], [341.110992, 697.0], [341.11441, 373.0], [341.117798, 112.0], [341.121185, 29.0], [379.058502, 13.0], [379.0625, 17.0], [379.066498, 13.0], [617.136902, 18.0], [617.145081, 54.0], [617.153381, 92.0], [617.161621, 115.0], [617.1698, 86.0], [617.177979, 49.0], [617.186279, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 88.0522 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E33_NEG:scan:117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326027", "EXTRACTSCAN": "4488", "SCANS": "4488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-9530000000-3114218b127371bfd5a3"}, "peaks": [[53.568401, 33.0], [57.032902, 48.0], [59.012501, 999.0], [71.012497, 598.0], [72.991699, 723.0], [73.028099, 135.0], [75.007401, 190.0], [78.957603, 77.0], [79.955803, 149.0], [80.963799, 226.0], [82.959396, 41.0], [83.012703, 42.0], [85.028, 321.0], [87.007202, 76.0], [89.023102, 220.0], [89.123901, 33.0], [94.979301, 53.0], [95.012398, 89.0], [99.007301, 45.0], [101.022797, 257.0], [103.002296, 109.0], [105.017899, 783.0], [113.022903, 443.0], [119.033401, 94.0], [129.017899, 36.0], [130.997101, 82.0], [131.033493, 68.0], [133.012695, 37.0], [175.024704, 63.0], [193.033997, 380.0], [280.998291, 77.0], [281.050903, 931.0], [281.087097, 384.0], [281.137207, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_D1:scan:791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326028", "EXTRACTSCAN": "4489", "SCANS": "4489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-1900000000-d0e5d508251ab249f0bb"}, "peaks": [[55.9585, 12.0], [59.013199, 14.0], [70.373199, 12.0], [71.049698, 52.0], [75.3088, 13.0], [81.315598, 13.0], [83.013496, 14.0], [85.332397, 12.0], [97.065697, 18.0], [99.0812, 111.0], [102.086304, 15.0], [115.767799, 13.0], [125.097099, 139.0], [127.112801, 409.0], [130.087006, 19.0], [153.092606, 82.0], [171.102707, 999.0], [186.112305, 70.0], [214.116196, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 149.9257 Da; putative annotation: N/A; putative formula: C2H-2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:8204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326029", "EXTRACTSCAN": "4490", "SCANS": "4490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2349000000-cfa9ea3686d33e10c142"}, "peaks": [[59.013199, 23.0], [71.013298, 22.0], [83.049797, 203.0], [84.053101, 11.0], [89.024101, 37.0], [109.029404, 57.0], [121.029503, 251.0], [122.032799, 17.0], [147.045105, 73.0], [179.071304, 67.0], [205.086899, 577.0], [206.090195, 82.0], [217.086807, 11.0], [327.123688, 999.0], [328.127106, 249.0], [477.1763, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 150.0527 Da; putative annotation: N/A; putative formula: C5H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:4223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326030", "EXTRACTSCAN": "4491", "SCANS": "4491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9400000000-b1386c4ffd520120e7b3"}, "peaks": [[50.979401, 48.0], [56.513, 60.0], [58.005299, 67.0], [59.013199, 999.0], [61.276699, 60.0], [71.013397, 598.0], [72.9925, 115.0], [75.709801, 54.0], [85.6082, 59.0], [86.644699, 61.0], [87.008499, 107.0], [89.0242, 380.0], [90.753403, 72.0], [99.008598, 59.0], [100.823303, 60.0], [101.0243, 269.0], [114.443398, 59.0], [126.796303, 74.0], [131.035202, 78.0], [137.178802, 58.0], [149.045395, 166.0], [161.045593, 83.0], [179.056107, 455.0], [194.3022, 92.0], [195.599503, 68.0], [232.917099, 62.0], [239.072205, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 225.0525 Da; putative annotation: N/A; putative formula: C6H8N7OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_60_22:scan:3173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326031", "EXTRACTSCAN": "4492", "SCANS": "4492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5900000000-38a89c6e597da9acebba"}, "peaks": [[55.5173, 19.0], [55.6021, 17.0], [59.0112, 32.0], [59.0126, 436.0], [66.907097, 241.0], [67.999496, 20.0], [71.012497, 317.0], [72.1492, 19.0], [73.756699, 21.0], [81.012001, 18.0], [82.076698, 18.0], [82.887901, 19.0], [87.007401, 41.0], [89.023201, 841.0], [96.927597, 18.0], [100.039299, 463.0], [101.023201, 278.0], [113.023399, 256.0], [119.033997, 194.0], [123.175102, 19.0], [124.039299, 37.0], [128.034393, 999.0], [131.034195, 177.0], [131.952499, 22.0], [142.050201, 233.0], [143.034195, 46.0], [146.045105, 26.0], [149.0448, 27.0], [161.0448, 106.0], [170.045197, 108.0], [179.055496, 489.0], [188.055603, 79.0], [203.6978, 19.0], [219.255798, 20.0], [221.066406, 162.0], [332.303986, 21.0], [355.082214, 19.0], [360.835114, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 237.063 Da; putative annotation: N/A; putative formula: C5H12N5O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12b:scan:6040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326032", "EXTRACTSCAN": "4493", "SCANS": "4493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2900000000-0a3fc8eac675f5833096"}, "peaks": [[52.465698, 14.0], [52.480099, 14.0], [54.1073, 15.0], [54.756001, 15.0], [56.2854, 15.0], [56.552399, 16.0], [63.838501, 15.0], [72.991501, 113.0], [79.999397, 18.0], [81.249298, 19.0], [83.5952, 18.0], [85.027802, 184.0], [92.187897, 28.0], [92.192703, 26.0], [96.958603, 75.0], [110.999397, 46.0], [111.007202, 999.0], [129.018005, 96.0], [147.044205, 33.0], [148.038696, 41.0], [154.997299, 230.0], [162.054703, 26.0], [173.007904, 419.0], [174.054596, 76.0], [191.018906, 56.0], [236.055298, 54.0], [410.063812, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 195.0616 Da; putative annotation: N/A; putative formula: C4H5N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12c:scan:5310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326033", "EXTRACTSCAN": "4494", "SCANS": "4494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9730000000-8ae0d57bce32948a8518"}, "peaks": [[55.0177, 14.0], [57.033001, 91.0], [58.0364, 19.0], [59.012199, 26.0], [63.333, 13.0], [68.996597, 12.0], [71.012199, 50.0], [72.991501, 20.0], [78.710297, 12.0], [82.794502, 12.0], [83.012001, 19.0], [84.020103, 41.0], [85.024002, 24.0], [85.027901, 999.0], [86.031197, 200.0], [87.006897, 16.0], [87.858704, 12.0], [89.022499, 22.0], [92.189003, 21.0], [92.194, 15.0], [101.023003, 15.0], [103.002197, 22.0], [108.8312, 12.0], [111.007202, 22.0], [115.0019, 15.0], [121.028099, 17.0], [122.036102, 143.0], [124.015099, 80.0], [129.017807, 101.0], [130.021301, 28.0], [133.012894, 21.0], [136.015106, 25.0], [137.022995, 151.0], [147.028397, 57.0], [148.031693, 19.0], [149.022995, 24.0], [150.027603, 18.0], [153.018295, 17.0], [154.025604, 96.0], [165.038803, 15.0], [185.212296, 13.0], [191.018707, 326.0], [192.022293, 48.0], [194.020706, 61.0], [194.054001, 15.0], [209.029495, 619.0], [210.030899, 16.0], [223.046097, 28.0], [257.98999, 12.0], [275.372009, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 589.5431 Da; putative annotation: N/A; putative formula: C38H71NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "768.599000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:11296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326034", "EXTRACTSCAN": "4495", "SCANS": "4495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9300010100-5e2b7201569890398ab7"}, "peaks": [[55.017502, 18.0], [57.033199, 24.0], [58.004601, 15.0], [59.012501, 999.0], [59.738602, 13.0], [63.3311, 12.0], [65.394203, 27.0], [67.232903, 11.0], [71.012398, 509.0], [71.225304, 14.0], [71.228699, 17.0], [72.991699, 61.0], [73.028397, 17.0], [78.957397, 15.0], [82.460701, 13.0], [83.012299, 23.0], [85.028198, 84.0], [85.402199, 23.0], [87.007401, 13.0], [89.017799, 17.0], [89.023102, 323.0], [95.012299, 28.0], [101.023102, 256.0], [113.023003, 128.0], [119.033401, 206.0], [127.051903, 10.0], [131.033493, 13.0], [138.597595, 12.0], [143.033493, 54.0], [143.399094, 12.0], [149.044403, 16.0], [161.044296, 27.0], [179.054794, 60.0], [278.248901, 29.0], [281.284607, 93.0], [306.244293, 16.0], [309.279297, 23.0], [318.335693, 12.0], [327.288696, 28.0], [352.320496, 44.0], [387.245514, 13.0], [558.425415, 14.0], [588.535706, 408.0], [606.546509, 185.0], [768.471375, 24.0], [768.600525, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Altamisic acid (delta mass: 280.1459 Da; putative annotation: N/A; putative formula: C11H24N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8495:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326035", "EXTRACTSCAN": "4496", "SCANS": "4496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290000000-a06ae9a57e961babb00b"}, "peaks": [[96.015099, 21.0], [111.0439, 34.0], [123.083099, 18.0], [138.027405, 13.0], [145.066406, 23.0], [149.103195, 33.0], [159.080994, 30.0], [173.138504, 67.0], [188.086197, 26.0], [191.145096, 119.0], [193.122192, 22.0], [202.112305, 18.0], [207.140198, 24.0], [217.126404, 96.0], [220.107101, 23.0], [235.136398, 64.0], [237.117905, 43.0], [261.110809, 30.0], [279.122803, 999.0], [282.048401, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 119.1562 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:4383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326036", "EXTRACTSCAN": "4497", "SCANS": "4497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0092000000-774ac6f809525cc77dac"}, "peaks": [[61.461399, 10.0], [79.558296, 10.0], [108.226799, 10.0], [116.928703, 15.0], [152.6297, 13.0], [152.730499, 16.0], [202.078705, 999.0], [203.082397, 137.0], [207.601807, 11.0], [251.498596, 11.0], [277.253296, 35.0], [303.234009, 18.0], [321.170105, 17.0], [321.208099, 19.0], [321.242615, 194.0], [321.280609, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Succinic semialdehyde (delta mass: 172.111 Da; putative annotation: N/A; putative formula: C10H12N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:2325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326037", "EXTRACTSCAN": "4498", "SCANS": "4498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-2d375efc310216bb2015"}, "peaks": [[57.033001, 94.0], [80.963997, 10.0], [101.023598, 999.0], [130.086105, 26.0], [171.1026, 115.0], [211.131897, 14.0], [229.144897, 12.0], [255.123093, 14.0], [273.134796, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 81.9528 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326038", "EXTRACTSCAN": "4499", "SCANS": "4499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2920000000-a78975879909a1104dcd"}, "peaks": [[59.013802, 40.0], [79.957703, 120.0], [80.965401, 283.0], [81.951202, 28.0], [82.960403, 13.0], [95.050102, 27.0], [96.9589, 34.0], [98.955803, 21.0], [105.035004, 28.0], [121.027901, 23.0], [122.035202, 176.0], [123.044601, 287.0], [124.0485, 92.0], [125.050797, 54.0], [125.065804, 15.0], [150.585007, 42.0], [151.0392, 999.0], [153.0242, 26.0], [153.044495, 282.0], [158.035004, 13.0], [169.048004, 99.0], [169.060593, 18.0], [171.046997, 126.0], [187.039795, 28.0], [190.983505, 57.0], [220.954498, 72.0], [235.983307, 42.0], [251.006104, 487.0], [251.026306, 38.0], [251.058304, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 585.1839 Da; putative annotation: N/A; putative formula: C42H23N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "764.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326039", "EXTRACTSCAN": "4500", "SCANS": "4500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9810000000-8ea539305f1121e3dda3"}, "peaks": [[53.7882, 157.0], [55.7136, 158.0], [56.803902, 159.0], [59.0131, 546.0], [65.753304, 147.0], [67.194702, 140.0], [71.013298, 940.0], [72.543098, 162.0], [76.7257, 138.0], [85.029297, 340.0], [85.365402, 144.0], [89.0242, 905.0], [94.112999, 164.0], [101.024597, 445.0], [113.024902, 399.0], [119.034798, 353.0], [121.029297, 999.0], [134.024506, 369.0], [144.746704, 184.0], [152.035202, 484.0], [161.044907, 173.0], [166.053497, 191.0], [179.056396, 220.0], [206.3125, 198.0], [244.740799, 166.0], [263.317902, 153.0], [402.116089, 208.0], [506.147308, 220.0], [567.955505, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 484.2686 Da; putative annotation: N/A; putative formula: C26H36N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G6_206:scan:1694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326040", "EXTRACTSCAN": "4501", "SCANS": "4501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9402003000-601c91445333610f44a4"}, "peaks": [[56.5681, 70.0], [59.012901, 990.0], [63.282001, 79.0], [71.0131, 636.0], [73.028801, 100.0], [76.0382, 75.0], [85.028999, 162.0], [89.024002, 730.0], [89.455299, 74.0], [89.571999, 77.0], [91.889297, 104.0], [101.024101, 515.0], [113.0243, 217.0], [119.034798, 268.0], [143.035202, 124.0], [161.045593, 117.0], [165.891907, 80.0], [166.0858, 82.0], [179.056198, 210.0], [194.367599, 82.0], [221.067001, 148.0], [231.1026, 86.0], [263.077087, 100.0], [304.628693, 92.0], [305.236115, 271.0], [349.227905, 365.0], [362.651001, 93.0], [448.362488, 83.0], [481.266205, 235.0], [523.943604, 95.0], [611.480103, 94.0], [631.587891, 79.0], [643.316223, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 536.4928 Da; putative annotation: N/A; putative formula: C34H60N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.549000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:6541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326041", "EXTRACTSCAN": "4502", "SCANS": "4502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9212020100-2353b513fe1a37ca6a8d"}, "peaks": [[51.4618, 122.0], [53.262501, 106.0], [59.014099, 999.0], [59.5135, 99.0], [60.0177, 151.0], [71.014297, 423.0], [89.024803, 739.0], [90.027901, 127.0], [91.028999, 115.0], [101.024803, 304.0], [113.024696, 218.0], [119.0354, 305.0], [125.217102, 131.0], [225.223801, 116.0], [261.148987, 116.0], [272.2323, 107.0], [295.937988, 107.0], [297.262512, 111.0], [313.218414, 177.0], [339.198792, 224.0], [357.206787, 292.0], [395.260406, 153.0], [534.478577, 266.0], [535.485413, 248.0], [552.496094, 115.0], [553.49762, 210.0], [697.419189, 129.0], [715.403687, 149.0], [715.547302, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 464.2649 Da; putative annotation: N/A; putative formula: C24H32N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326042", "EXTRACTSCAN": "4503", "SCANS": "4503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9803202000-d0d8cadc78c0e7d27eca"}, "peaks": [[59.014099, 999.0], [71.014099, 575.0], [75.090103, 123.0], [89.024803, 907.0], [101.024803, 500.0], [113.025101, 329.0], [119.035797, 459.0], [124.130699, 109.0], [141.092804, 606.0], [179.056793, 353.0], [302.072601, 125.0], [316.093689, 131.0], [321.157013, 324.0], [323.057587, 190.0], [341.068695, 283.0], [443.099396, 594.0], [588.156006, 108.0], [607.172913, 375.0], [643.252075, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 755.5521 Da; putative annotation: N/A; putative formula: C38H73N7O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1112.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:4398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326043", "EXTRACTSCAN": "4504", "SCANS": "4504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-2197d7d41f61ba19518f"}, "peaks": [[51.1548, 31.0], [81.541801, 29.0], [145.424194, 30.0], [156.770401, 29.0], [179.109497, 44.0], [196.742203, 28.0], [243.953201, 33.0], [245.155594, 54.0], [311.201691, 60.0], [313.219208, 96.0], [339.195709, 166.0], [357.208588, 999.0], [446.690613, 33.0], [754.372803, 72.0], [782.368713, 37.0], [929.738403, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 448.1876 Da; putative annotation: N/A; putative formula: C21H29N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:5520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326044", "EXTRACTSCAN": "4505", "SCANS": "4505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-ff1304d5381057917a73"}, "peaks": [[179.109894, 13.0], [191.108093, 29.0], [277.21759, 11.0], [311.202393, 14.0], [313.218292, 131.0], [339.198395, 76.0], [357.093109, 10.0], [357.208496, 999.0], [447.107391, 11.0], [737.406921, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:3 (delta mass: 66.0537 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "834.609000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-4_Neg_high:scan:8460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326045", "EXTRACTSCAN": "4506", "SCANS": "4506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0039000200-724c4b7adbfee87e7489"}, "peaks": [[140.010101, 17.0], [140.011002, 17.0], [196.036606, 17.0], [261.256287, 18.0], [261.258514, 18.0], [281.243805, 20.0], [281.246307, 30.0], [281.24881, 28.0], [281.251404, 17.0], [282.24649, 31.0], [282.248993, 49.0], [282.251587, 51.0], [282.254089, 34.0], [282.256714, 17.0], [283.252014, 20.0], [283.254608, 50.0], [283.257202, 134.0], [283.259705, 234.0], [283.262299, 319.0], [283.264801, 268.0], [283.267395, 161.0], [283.269989, 60.0], [285.269012, 16.0], [305.229706, 22.0], [305.232513, 19.0], [305.235413, 38.0], [305.23819, 139.0], [305.241089, 435.0], [305.243988, 756.0], [305.246796, 999.0], [305.249695, 794.0], [305.252594, 470.0], [305.255402, 168.0], [305.258301, 48.0], [480.296692, 41.0], [480.302399, 67.0], [480.308014, 79.0], [480.31369, 57.0], [480.319305, 31.0], [768.520203, 57.0], [768.531616, 137.0], [768.54303, 223.0], [768.554504, 251.0], [768.565918, 175.0], [768.577393, 94.0], [768.588806, 30.0], [776.577026, 18.0], [776.588623, 28.0], [776.60022, 29.0], [776.611877, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307041 NP-000004(11) (delta mass: 67.9905 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:4911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326046", "EXTRACTSCAN": "4507", "SCANS": "4507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0004290000-84dda7886042b4e73962"}, "peaks": [[165.064896, 10.0], [259.114288, 19.0], [296.07309, 27.0], [297.080597, 31.0], [323.052185, 26.0], [325.07251, 39.0], [335.049286, 22.0], [337.077698, 27.0], [353.064301, 176.0], [365.066986, 14.0], [375.047607, 96.0], [383.077606, 151.0], [395.065002, 29.0], [413.083099, 54.0], [419.071686, 14.0], [425.086487, 41.0], [434.135101, 17.0], [443.095306, 93.0], [455.100891, 11.0], [461.112305, 11.0], [473.108398, 109.0], [485.107605, 15.0], [503.112701, 48.0], [503.144012, 13.0], [563.14209, 999.0], [585.120728, 77.0], [585.250183, 24.0], [585.357117, 23.0], [595.269409, 50.0], [631.129822, 18.0], [631.208374, 40.0], [631.282898, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 37.9745 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_9:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326047", "EXTRACTSCAN": "4508", "SCANS": "4508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4910000000-8b97b65c7020f459e574"}, "peaks": [[51.911301, 20.0], [60.157001, 19.0], [65.179001, 21.0], [66.310898, 21.0], [71.229202, 141.0], [73.027901, 110.0], [87.554001, 22.0], [93.033501, 254.0], [96.7351, 85.0], [97.583702, 19.0], [99.007599, 31.0], [111.044296, 140.0], [137.023605, 128.0], [143.033707, 55.0], [155.034393, 118.0], [173.044403, 999.0], [175.048706, 29.0], [188.056702, 23.0], [211.132294, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 366.0866 Da; putative annotation: N/A; putative formula: C20H10N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326048", "EXTRACTSCAN": "4509", "SCANS": "4509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6901070000-c83b795f882c3fcff9bd"}, "peaks": [[58.005402, 16.0], [59.013199, 158.0], [69.034302, 16.0], [71.013397, 183.0], [72.992699, 22.0], [85.029297, 16.0], [87.008499, 50.0], [89.0242, 430.0], [95.013702, 26.0], [101.024399, 158.0], [101.0308, 13.0], [113.024498, 106.0], [119.034897, 217.0], [121.029404, 33.0], [121.066101, 102.0], [123.045502, 18.0], [131.035095, 23.0], [139.003998, 41.0], [139.076508, 17.0], [143.035004, 65.0], [149.024597, 18.0], [149.045593, 16.0], [161.045807, 63.0], [165.055801, 58.0], [179.056198, 348.0], [209.045395, 77.0], [303.124298, 12.0], [329.102814, 155.0], [347.113708, 41.0], [347.172699, 11.0], [509.165985, 999.0], [545.141113, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 240.0994 Da; putative annotation: N/A; putative formula: C12H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8368:scan:266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326049", "EXTRACTSCAN": "4510", "SCANS": "4510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-66e2158a2556bb5f3f37"}, "peaks": [[180.070297, 16.0], [193.078293, 25.0], [195.092804, 233.0], [212.071106, 12.0], [221.071304, 137.0], [239.082794, 999.0], [239.175507, 10.0], [349.246094, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326050", "EXTRACTSCAN": "4511", "SCANS": "4511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-0910000000-0bfb0ba12f41cd9747f9"}, "peaks": [[66.603104, 68.0], [75.817802, 62.0], [76.097801, 68.0], [94.390099, 59.0], [95.311203, 73.0], [100.7127, 69.0], [119.037003, 94.0], [120.044296, 76.0], [123.901398, 232.0], [128.005997, 69.0], [134.024094, 277.0], [135.031998, 101.0], [147.164993, 60.0], [148.095596, 107.0], [149.729202, 75.0], [150.056, 74.0], [162.018997, 69.0], [163.027206, 999.0], [168.279999, 68.0], [173.463501, 144.0], [178.050598, 831.0], [189.992493, 80.0], [204.005798, 83.0], [222.040802, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Traumatic acid (delta mass: 228.1358 Da; putative annotation: N/A; putative formula: C12H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:11556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326051", "EXTRACTSCAN": "4512", "SCANS": "4512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0970000000-36a20571fa54bc3ba22d"}, "peaks": [[91.914902, 14.0], [165.128403, 281.0], [166.131699, 34.0], [183.138901, 999.0], [184.142197, 127.0], [209.117996, 13.0], [227.128998, 956.0], [228.132294, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxycytidine 5'-monophosphate (delta mass: 307.0549 Da; putative annotation: N/A; putative formula: C11H17NO5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_F1-F12_NEG:scan:572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326052", "EXTRACTSCAN": "4513", "SCANS": "4513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-5907000000-84d28061af32b4b1b7f5"}, "peaks": [[53.514801, 13.0], [54.4394, 13.0], [69.8405, 15.0], [75.2929, 14.0], [78.9562, 18.0], [78.958504, 536.0], [85.404099, 14.0], [96.969002, 276.0], [110.035301, 129.0], [123.495903, 14.0], [173.524002, 281.0], [176.994995, 188.0], [183.097702, 20.0], [184.3918, 16.0], [195.005493, 703.0], [263.042511, 109.0], [271.574799, 15.0], [296.82251, 18.0], [306.028503, 30.0], [306.048615, 999.0], [307.052094, 60.0], [443.293304, 14.0], [513.649597, 15.0], [577.983398, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 330.1223 Da; putative annotation: N/A; putative formula: C9H24N4O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:5292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326053", "EXTRACTSCAN": "4514", "SCANS": "4514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-3951000000-7aec5dc3a9ca5acd1282"}, "peaks": [[71.014198, 40.0], [72.993401, 23.0], [85.0299, 325.0], [87.009102, 12.0], [89.024902, 12.0], [95.014297, 121.0], [101.025002, 16.0], [103.004303, 13.0], [113.025002, 999.0], [115.004204, 26.0], [122.061699, 19.0], [131.035797, 55.0], [133.015106, 24.0], [148.781494, 10.0], [157.015198, 12.0], [175.025803, 353.0], [193.036606, 38.0], [213.104599, 53.0], [238.112701, 18.0], [241.1362, 40.0], [253.136398, 443.0], [267.115906, 32.0], [285.126404, 292.0], [297.126495, 27.0], [311.105286, 18.0], [329.116486, 189.0], [473.159698, 110.0], [505.148407, 54.0], [505.213013, 12.0], [505.26709, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 331.0124 Da; putative annotation: N/A; putative formula: C11H5N7O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_78NEG:scan:4596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326054", "EXTRACTSCAN": "4515", "SCANS": "4515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-2942000000-661e25edb6989a8d38cd"}, "peaks": [[77.965797, 18.0], [85.0299, 311.0], [86.033203, 77.0], [95.014297, 126.0], [96.0177, 48.0], [103.004097, 11.0], [113.024902, 999.0], [114.028297, 340.0], [175.025803, 328.0], [176.029099, 153.0], [204.985703, 200.0], [205.989395, 87.0], [206.038895, 11.0], [207.042603, 11.0], [285.012512, 200.0], [286.015686, 322.0], [329.002594, 193.0], [330.005707, 391.0], [506.039001, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 58.0014 Da; putative annotation: N/A; putative formula: CH2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326055", "EXTRACTSCAN": "4516", "SCANS": "4516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9220000000-c89e61dd44d22d3b4f81"}, "peaks": [[55.018398, 38.0], [55.0219, 20.0], [57.033798, 30.0], [57.099998, 24.0], [58.005199, 41.0], [59.013199, 993.0], [59.015598, 21.0], [62.093899, 24.0], [69.033997, 28.0], [70.729797, 23.0], [71.013298, 591.0], [71.055099, 22.0], [71.374496, 19.0], [72.9925, 76.0], [73.028999, 145.0], [74.0242, 62.0], [75.008301, 809.0], [79.956902, 114.0], [80.964798, 93.0], [83.013496, 65.0], [83.471703, 25.0], [84.0448, 28.0], [85.029198, 172.0], [86.000603, 92.0], [87.008499, 254.0], [89.024101, 341.0], [91.126503, 24.0], [92.039703, 47.0], [95.0131, 29.0], [97.029503, 46.0], [98.024498, 33.0], [99.008598, 34.0], [101.021599, 421.0], [106.975403, 32.0], [113.0158, 223.0], [117.006897, 54.0], [119.019699, 64.0], [122.879204, 34.0], [123.9925, 77.0], [129.003998, 34.0], [130.316605, 25.0], [133.947998, 26.0], [153.029404, 32.0], [193.063797, 54.0], [199.0569, 27.0], [219.045395, 55.0], [227.689697, 35.0], [237.057205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 196.147 Da; putative annotation: N/A; putative formula: C12H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326056", "EXTRACTSCAN": "4517", "SCANS": "4517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3290000000-a6b8dd95cdc616fb0a50"}, "peaks": [[51.683701, 147.0], [78.937401, 194.0], [83.287003, 182.0], [85.0298, 247.0], [89.933296, 181.0], [106.925201, 226.0], [125.834297, 209.0], [145.512299, 178.0], [214.915802, 293.0], [220.098801, 464.0], [249.328094, 212.0], [274.881592, 999.0], [275.880615, 293.0], [346.481812, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-4-(1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-3-en-2-yl hexopyranoside (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098400_n:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326057", "EXTRACTSCAN": "4518", "SCANS": "4518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h09-6963100000-c502307c4f54956eba90"}, "peaks": [[50.634499, 19.0], [57.051601, 20.0], [59.009998, 20.0], [59.012402, 155.0], [70.861801, 23.0], [71.012398, 282.0], [73.027901, 108.0], [78.958298, 23.0], [79.520401, 23.0], [81.033302, 34.0], [85.027901, 83.0], [87.007301, 49.0], [87.043602, 49.0], [89.023102, 127.0], [99.007301, 45.0], [101.023102, 285.0], [113.023102, 164.0], [118.492897, 26.0], [119.033501, 57.0], [130.085907, 42.0], [136.914001, 27.0], [143.033905, 49.0], [153.091202, 243.0], [159.029602, 53.0], [161.044601, 376.0], [175.097107, 26.0], [179.055893, 45.0], [225.149399, 999.0], [254.770096, 27.0], [301.072388, 41.0], [329.165192, 40.0], [387.202789, 468.0], [433.205994, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306733 7,8-Dihydroxycoumarin (delta mass: 74.0004 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:7417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326058", "EXTRACTSCAN": "4519", "SCANS": "4519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-4346172d0d9f2a0b1fa9"}, "peaks": [[53.361, 16.0], [57.2132, 16.0], [59.3237, 15.0], [60.341, 15.0], [65.990898, 17.0], [69.201302, 20.0], [70.922203, 16.0], [80.865402, 18.0], [121.029701, 47.0], [135.045395, 20.0], [140.632599, 18.0], [149.024506, 80.0], [150.098694, 21.0], [163.040207, 61.0], [165.055801, 60.0], [177.011398, 37.0], [177.019302, 999.0], [178.022507, 111.0], [179.034897, 36.0], [185.647003, 20.0], [192.005905, 28.0], [192.819794, 17.0], [207.029907, 186.0], [218.993607, 34.0], [235.996506, 41.0], [251.019897, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tiliroside (delta mass: 146.0376 Da; putative annotation: N/A; putative formula: C2H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:3162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326059", "EXTRACTSCAN": "4520", "SCANS": "4520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0390000000-21907bd191da1ee5a125"}, "peaks": [[68.994598, 16.0], [93.0336, 10.0], [107.012604, 11.0], [112.984497, 29.0], [117.033501, 34.0], [119.049202, 77.0], [121.028503, 19.0], [145.028595, 375.0], [146.032394, 36.0], [151.002808, 60.0], [163.003098, 11.0], [163.0392, 130.0], [185.060303, 11.0], [187.039093, 12.0], [220.659805, 13.0], [227.035004, 69.0], [228.0392, 11.0], [229.050293, 39.0], [241.050293, 14.0], [255.029999, 206.0], [256.036194, 72.0], [257.045105, 46.0], [283.025085, 35.0], [284.032715, 660.0], [285.040192, 999.0], [286.043701, 174.0], [287.0448, 22.0], [289.071289, 21.0], [307.083008, 15.0], [329.177185, 12.0], [453.120087, 49.0], [454.122192, 13.0], [575.121826, 20.0], [593.133484, 21.0], [594.130615, 11.0], [739.168518, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 166.0479 Da; putative annotation: N/A; putative formula: C5H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E6_509:scan:165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326060", "EXTRACTSCAN": "4521", "SCANS": "4521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-2900000000-ea0265b1d1b1f703c945"}, "peaks": [[59.0131, 269.0], [59.016102, 11.0], [71.013298, 77.0], [72.992401, 21.0], [75.008301, 108.0], [85.029099, 18.0], [89.024002, 64.0], [101.0242, 13.0], [103.003601, 983.0], [129.019196, 10.0], [147.029999, 11.0], [165.040298, 316.0], [165.054703, 11.0], [193.0354, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ310954 Dinoterb|2-tert-butyl-4,6-dinitro-phenol|Phenol, 2-(1,1-dimethylethyl)-4,6-dinitro- (delta mass: 135.9754 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_501:scan:7794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326061", "EXTRACTSCAN": "4522", "SCANS": "4522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0290000000-2a63352c3aad48e5b3d9"}, "peaks": [[51.9067, 24.0], [56.556999, 26.0], [65.271896, 24.0], [66.564102, 26.0], [66.705299, 30.0], [79.7341, 25.0], [103.040298, 62.0], [107.086601, 34.0], [121.654297, 28.0], [134.432098, 27.0], [143.050003, 58.0], [151.076401, 89.0], [170.561203, 31.0], [176.0336, 31.0], [178.050293, 43.0], [179.071594, 116.0], [194.046707, 35.0], [207.041199, 757.0], [208.061203, 34.0], [209.069901, 64.0], [239.067398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 43.0053 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:25:scan:636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326062", "EXTRACTSCAN": "4523", "SCANS": "4523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0900000000-cb3774a1f8e4087d29b4"}, "peaks": [[56.356201, 11.0], [67.029099, 71.0], [69.411003, 11.0], [78.958099, 12.0], [85.028603, 10.0], [92.024399, 42.0], [106.027603, 54.0], [106.0401, 33.0], [107.035301, 29.0], [118.965599, 25.0], [119.049301, 38.0], [119.969101, 11.0], [130.379593, 13.0], [133.014893, 236.0], [133.051193, 999.0], [134.035095, 19.0], [135.030594, 11.0], [146.960007, 22.0], [147.963699, 33.0], [149.059906, 17.0], [176.057404, 674.0], [176.070908, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 103.0993 Da; putative annotation: N/A; putative formula: CH9N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326063", "EXTRACTSCAN": "4524", "SCANS": "4524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n3-7902000000-f5b627d5ae4892d22cec"}, "peaks": [[59.015099, 133.0], [59.020901, 208.0], [71.013199, 163.0], [71.017303, 163.0], [89.025002, 999.0], [89.120499, 109.0], [101.025597, 369.0], [107.0345, 40.0], [113.023598, 205.0], [119.035599, 672.0], [131.034302, 133.0], [179.055298, 723.0], [341.107697, 535.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 42.9916 Da; putative annotation: N/A; putative formula: CHNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240507_NEG_B1:scan:3391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326064", "EXTRACTSCAN": "4525", "SCANS": "4525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0139000000-452ddb3622accd29a020"}, "peaks": [[59.014099, 10.0], [83.050697, 11.0], [108.045898, 16.0], [122.061798, 10.0], [159.032501, 13.0], [160.0401, 33.0], [161.044907, 22.0], [187.027802, 14.0], [188.034805, 36.0], [189.039795, 32.0], [225.100098, 11.0], [240.125397, 18.0], [241.106705, 16.0], [250.1539, 17.0], [253.095901, 16.0], [256.081085, 12.0], [267.117096, 11.0], [268.1185, 101.0], [268.164307, 18.0], [269.101288, 44.0], [270.097687, 42.0], [281.057495, 11.0], [282.061707, 45.0], [283.069397, 11.0], [284.113312, 49.0], [294.097809, 25.0], [294.144287, 19.0], [295.077698, 20.0], [296.077789, 42.0], [297.084808, 60.0], [310.09259, 59.0], [311.105408, 56.0], [312.10849, 999.0], [312.148712, 37.0], [338.087891, 224.0], [338.134094, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 176.068 Da; putative annotation: N/A; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326065", "EXTRACTSCAN": "4526", "SCANS": "4526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-82ea7acaf778e30cba0b"}, "peaks": [[59.012299, 12.0], [71.012199, 13.0], [73.028, 10.0], [85.028, 13.0], [95.012703, 14.0], [101.022903, 14.0], [107.012398, 26.0], [108.020203, 26.0], [109.028099, 22.0], [111.007202, 13.0], [121.027802, 14.0], [122.036003, 27.0], [123.007401, 46.0], [123.0438, 446.0], [124.015503, 17.0], [135.029694, 18.0], [137.022903, 13.0], [139.038895, 15.0], [151.002396, 69.0], [152.0103, 176.0], [153.018402, 12.0], [154.025803, 14.0], [167.033798, 999.0], [181.033203, 18.0], [181.049606, 405.0], [239.070999, 34.0], [253.050598, 59.0], [255.066605, 11.0], [299.092896, 17.0], [328.080811, 24.0], [343.106415, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 226.121 Da; putative annotation: N/A; putative formula: C13H22O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326066", "EXTRACTSCAN": "4527", "SCANS": "4527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900100000-80c9afdeb33a776c2e0e"}, "peaks": [[62.199001, 17.0], [65.007202, 15.0], [71.014198, 92.0], [72.993202, 59.0], [75.008904, 21.0], [80.162598, 16.0], [80.965302, 21.0], [81.202003, 16.0], [85.0299, 397.0], [89.024597, 27.0], [95.014297, 169.0], [96.125504, 16.0], [101.025002, 21.0], [113.025002, 999.0], [115.004097, 58.0], [131.0354, 31.0], [133.014999, 78.0], [141.235504, 16.0], [143.321793, 16.0], [157.014603, 19.0], [165.093002, 168.0], [175.025803, 248.0], [193.035797, 19.0], [225.114594, 150.0], [238.4142, 18.0], [395.131195, 18.0], [401.144409, 37.0], [401.184296, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.489000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326067", "EXTRACTSCAN": "4528", "SCANS": "4528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-9500000001-de5b96fe91c4127c9595"}, "peaks": [[71.012398, 999.0], [72.991699, 70.0], [73.028, 325.0], [75.003601, 50.0], [75.007401, 420.0], [75.264397, 26.0], [76.0215, 29.0], [79.378799, 32.0], [81.032997, 29.0], [81.240898, 27.0], [83.012497, 156.0], [85.028099, 974.0], [85.033302, 47.0], [85.999397, 28.0], [87.007401, 357.0], [87.0438, 101.0], [89.023102, 402.0], [95.012497, 268.0], [99.001404, 24.0], [99.007401, 604.0], [101.023102, 593.0], [103.038803, 145.0], [104.390999, 38.0], [111.007202, 48.0], [112.015198, 87.0], [113.023003, 552.0], [115.002701, 41.0], [115.038803, 234.0], [119.033501, 105.0], [120.908096, 32.0], [131.033905, 232.0], [139.002396, 53.0], [143.033707, 326.0], [145.0495, 90.0], [157.012802, 79.0], [161.0439, 45.0], [163.060196, 124.0], [205.070297, 204.0], [402.372406, 34.0], [416.81131, 39.0], [418.847198, 36.0], [557.696716, 33.0], [941.512817, 607.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 505.45 Da; putative annotation: N/A; putative formula: C32H59NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:7710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326068", "EXTRACTSCAN": "4529", "SCANS": "4529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9300021000-b9594f2d11c60c06b777"}, "peaks": [[55.017502, 15.0], [56.048, 10.0], [56.050499, 27.0], [57.033199, 13.0], [58.004601, 27.0], [58.051601, 11.0], [59.012501, 999.0], [59.015301, 13.0], [71.012497, 573.0], [71.768898, 10.0], [72.9916, 47.0], [73.028198, 15.0], [76.058296, 23.0], [83.012398, 21.0], [85.028297, 98.0], [87.007401, 14.0], [89.023102, 409.0], [95.012398, 36.0], [96.777603, 34.0], [96.792999, 11.0], [99.0075, 11.0], [101.023102, 331.0], [113.023003, 163.0], [119.0336, 197.0], [131.033005, 28.0], [143.0336, 46.0], [149.044601, 14.0], [161.044296, 30.0], [179.054993, 80.0], [183.174301, 42.0], [197.189804, 63.0], [211.168198, 11.0], [229.180801, 22.0], [243.195801, 21.0], [254.212799, 15.0], [255.2323, 19.0], [268.228912, 25.0], [396.180786, 25.0], [423.699493, 13.0], [504.442413, 501.0], [505.445709, 17.0], [522.452515, 227.0], [577.773682, 11.0], [684.384827, 19.0], [684.506104, 440.0], [684.627075, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 292.1526 Da; putative annotation: N/A; putative formula: C13H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E4_Bell_pepper:scan:1755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326069", "EXTRACTSCAN": "4530", "SCANS": "4530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btd-3950140000-3e606c21ebaefeb32d8c"}, "peaks": [[59.013199, 133.0], [68.994904, 13.0], [71.013199, 132.0], [72.993103, 11.0], [73.029198, 80.0], [74.357697, 13.0], [83.013496, 13.0], [83.090302, 12.0], [84.115601, 13.0], [85.0289, 62.0], [89.0242, 80.0], [97.029503, 22.0], [99.0084, 55.0], [99.304298, 13.0], [101.024399, 164.0], [108.879601, 16.0], [112.985901, 26.0], [113.024696, 67.0], [113.097603, 239.0], [115.040001, 34.0], [125.0243, 17.0], [128.732803, 15.0], [132.052704, 13.0], [137.381805, 14.0], [139.001205, 14.0], [140.980698, 20.0], [151.041, 18.0], [153.169098, 13.0], [156.980392, 14.0], [159.007202, 298.0], [159.102295, 659.0], [164.585297, 14.0], [197.081299, 16.0], [233.066803, 19.0], [247.431107, 14.0], [299.1651, 999.0], [358.02359, 16.0], [461.219513, 315.0], [526.340698, 15.0], [591.912292, 19.0], [593.266296, 852.0], [593.362915, 20.0], [635.577209, 15.0], [686.36853, 16.0], [751.468018, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dihydroxycoumarin-4-acetic acid (delta mass: 46.0036 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:ResuspMix1_neg_3restart:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326070", "EXTRACTSCAN": "4531", "SCANS": "4531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f76-0790000000-16370e046fdb05523b69"}, "peaks": [[147.042007, 310.0], [163.037094, 53.0], [191.032196, 999.0], [207.0271, 31.0], [209.043106, 14.0], [235.0224, 796.0], [235.059097, 15.0], [253.033203, 787.0], [280.862, 16.0], [281.030396, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 270.0953 Da; putative annotation: N/A; putative formula: C9H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E6_509:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326071", "EXTRACTSCAN": "4532", "SCANS": "4532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-2900000000-8068a09b384c5bc78bcd"}, "peaks": [[59.013199, 233.0], [62.8284, 24.0], [63.723301, 21.0], [71.013298, 67.0], [72.014801, 29.0], [89.0242, 46.0], [91.8909, 33.0], [103.0037, 863.0], [120.996399, 24.0], [192.198593, 26.0], [193.0354, 999.0], [463.237091, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 87.0685 Da; putative annotation: N/A; putative formula: C4H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_502:scan:5873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326072", "EXTRACTSCAN": "4533", "SCANS": "4533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-2900000000-1b8e867f97337af55dd8"}, "peaks": [[54.808998, 58.0], [58.029202, 188.0], [65.117996, 59.0], [78.638702, 67.0], [90.034897, 220.0], [104.602798, 69.0], [116.050499, 490.0], [117.034698, 128.0], [118.029602, 359.0], [144.045593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 132.0422 Da; putative annotation: D-RIBOSE; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-3-E188_IR002__045:scan:4593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326073", "EXTRACTSCAN": "4534", "SCANS": "4534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9400000000-020266215dc751ac3376"}, "peaks": [[50.366901, 42.0], [52.762501, 43.0], [52.819599, 38.0], [56.6991, 37.0], [59.012199, 848.0], [71.012199, 999.0], [71.608902, 42.0], [73.027802, 116.0], [77.876198, 49.0], [82.592003, 50.0], [85.027802, 70.0], [89.022697, 827.0], [90.223099, 45.0], [90.928802, 47.0], [93.061401, 43.0], [101.022797, 677.0], [113.022903, 255.0], [114.925003, 43.0], [131.033707, 362.0], [149.044205, 106.0], [152.382904, 45.0], [154.078293, 54.0], [158.361298, 46.0], [176.536804, 45.0], [205.261902, 48.0], [221.084305, 49.0], [276.500214, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 342.0952 Da; putative annotation: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-hydroxy-4,5-dimethoxybenzoate; putative formula: C15H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F7:scan:701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326074", "EXTRACTSCAN": "4535", "SCANS": "4535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0900000000-997015341765cf27dcfc"}, "peaks": [[50.8997, 60.0], [63.589401, 57.0], [64.537003, 58.0], [85.877602, 61.0], [89.745201, 59.0], [133.398193, 64.0], [138.0327, 152.0], [139.041595, 80.0], [153.055801, 112.0], [166.999298, 76.0], [181.012695, 70.0], [182.022202, 547.0], [183.029999, 423.0], [196.037994, 151.0], [197.045807, 999.0], [211.060699, 100.0], [256.201813, 77.0], [302.482697, 65.0], [327.071198, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 430.1968 Da; putative annotation: 17.beta.-Estradiol 3-.beta.-D-glucuronide; putative formula: C24H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "756.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF51_NEG:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326075", "EXTRACTSCAN": "4536", "SCANS": "4536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3908000000-915afbb3d6aa70b8a731"}, "peaks": [[71.013298, 21.0], [75.008301, 26.0], [85.029099, 210.0], [87.0084, 16.0], [89.024002, 15.0], [95.013397, 109.0], [99.008301, 72.0], [103.003197, 34.0], [107.037201, 16.0], [113.023903, 548.0], [117.0187, 27.0], [129.018906, 28.0], [150.055405, 299.0], [175.0242, 151.0], [326.087189, 999.0], [756.279175, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 458.1948 Da; putative annotation: Platyphylloside; putative formula: C25H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096887_n:scan:1164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326076", "EXTRACTSCAN": "4537", "SCANS": "4537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9416205000-b0a7f8b1d69553a45208"}, "peaks": [[54.903801, 58.0], [59.012501, 619.0], [71.012398, 326.0], [79.1698, 58.0], [85.028099, 146.0], [89.022797, 282.0], [101.023102, 193.0], [113.023201, 247.0], [115.718399, 70.0], [148.403793, 65.0], [171.101593, 96.0], [247.464096, 66.0], [269.118195, 77.0], [295.135101, 100.0], [313.144897, 999.0], [457.188507, 240.0], [475.197388, 179.0], [637.249512, 914.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-carboxylic acid (delta mass: 44.0096 Da; putative annotation: N/A; putative formula: C2H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine19_Top10_NEG:scan:3320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326077", "EXTRACTSCAN": "4538", "SCANS": "4538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-db61cd2f7de06baa4cdb"}, "peaks": [[106.0261, 45.0], [106.0271, 97.0], [106.028198, 153.0], [106.029198, 156.0], [106.030197, 101.0], [106.031303, 49.0], [116.047798, 127.0], [116.049004, 275.0], [116.050201, 435.0], [116.051399, 449.0], [116.052597, 295.0], [116.053703, 146.0], [131.036301, 66.0], [131.037704, 94.0], [131.039093, 80.0], [131.040497, 48.0], [132.045105, 51.0], [132.046494, 50.0], [159.030502, 58.0], [159.032394, 87.0], [159.034302, 81.0], [159.036194, 50.0], [160.033707, 60.0], [160.035599, 249.0], [160.037598, 573.0], [160.039505, 923.0], [160.041397, 999.0], [160.043304, 676.0], [160.045303, 352.0], [160.047195, 110.0], [164.053802, 144.0], [164.055801, 287.0], [164.0578, 428.0], [164.059799, 388.0], [164.061798, 242.0], [164.063797, 105.0], [164.067703, 54.0], [164.069702, 103.0], [164.071701, 139.0], [164.0737, 129.0], [164.075699, 75.0], [204.026199, 110.0], [204.0289, 184.0], [204.031693, 206.0], [204.0345, 141.0], [204.037201, 75.0], [204.045502, 47.0], [204.048294, 82.0], [204.050995, 103.0], [204.053802, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 270.158 Da; putative annotation: N/A; putative formula: C13H22N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326078", "EXTRACTSCAN": "4539", "SCANS": "4539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-2960100000-0b4e7b07d9e12a0df080"}, "peaks": [[51.204399, 10.0], [51.603199, 11.0], [59.0135, 43.0], [71.013702, 54.0], [72.993103, 68.0], [73.028999, 15.0], [75.008499, 13.0], [81.6716, 11.0], [85.029503, 123.0], [89.0242, 23.0], [92.062897, 13.0], [95.013702, 37.0], [99.008598, 33.0], [101.0242, 18.0], [103.003799, 58.0], [105.054298, 11.0], [111.342499, 11.0], [112.8106, 15.0], [113.016403, 27.0], [113.024399, 663.0], [113.0326, 12.0], [117.271698, 13.0], [123.045197, 103.0], [126.087196, 14.0], [127.0513, 80.0], [129.019806, 14.0], [131.035202, 29.0], [133.014206, 49.0], [140.107498, 16.0], [145.061905, 131.0], [157.014603, 17.0], [170.336105, 15.0], [175.024597, 181.0], [193.0354, 176.0], [207.150803, 38.0], [211.061996, 44.0], [220.540298, 14.0], [222.038101, 13.0], [245.859406, 12.0], [251.140396, 80.0], [259.183014, 21.0], [269.151001, 999.0], [402.426392, 13.0], [445.190613, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Enterolactone (delta mass: 44.0842 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_18-03:scan:1374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326079", "EXTRACTSCAN": "4540", "SCANS": "4540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0390000000-0bccb9c81786216949c3"}, "peaks": [[107.050102, 88.0], [119.050201, 47.0], [121.065903, 40.0], [143.071304, 63.0], [145.065796, 20.0], [165.055801, 42.0], [189.055893, 76.0], [197.118393, 16.0], [253.123795, 152.0], [297.078491, 10.0], [297.113586, 999.0], [297.148987, 12.0], [341.104004, 22.0], [341.19751, 35.0], [341.231995, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 149.927 Da; putative annotation: N/A; putative formula: C2O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.952000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC1-0803-NEG:scan:3903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326080", "EXTRACTSCAN": "4541", "SCANS": "4541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901000000-fce9b64c99c32f19b7a2"}, "peaks": [[44.999298, 86.0], [59.0145, 90.0], [67.020897, 52.0], [71.013397, 72.0], [75.010597, 37.0], [78.960899, 57.0], [85.031197, 197.0], [87.009102, 120.0], [95.014999, 83.0], [99.007401, 276.0], [110.942497, 394.0], [112.939301, 397.0], [113.0261, 999.0], [115.006699, 69.0], [117.016296, 46.0], [117.023102, 81.0], [124.011299, 214.0], [129.021698, 36.0], [157.021896, 134.0], [175.028397, 396.0], [286.971313, 145.0], [288.96109, 36.0], [288.977905, 109.0], [324.948792, 269.0], [325.190491, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-isopropyl-1,2-benzenediol (delta mass: 84.1006 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S5-0803-NEG:scan:5475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326081", "EXTRACTSCAN": "4542", "SCANS": "4542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-3d4b7c9d58b1093848a6"}, "peaks": [[108.017601, 22.0], [121.027901, 50.0], [135.044693, 95.0], [136.052994, 387.0], [151.076508, 999.0], [163.075302, 39.0], [177.085602, 23.0], [178.100494, 52.0], [220.143402, 19.0], [235.172897, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 446.084 Da; putative annotation: N/A; putative formula: C15H19N4O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1023.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:3324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326082", "EXTRACTSCAN": "4543", "SCANS": "4543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0950310000-25d358738122a46c2552"}, "peaks": [[83.013397, 59.0], [85.029198, 32.0], [95.050102, 30.0], [97.029404, 56.0], [109.029503, 285.0], [121.0298, 47.0], [123.045097, 198.0], [125.0243, 999.0], [133.029099, 57.0], [135.045502, 30.0], [137.024399, 239.0], [139.0401, 43.0], [149.024307, 97.0], [151.0401, 230.0], [159.045197, 51.0], [161.024399, 329.0], [161.060699, 59.0], [162.032196, 31.0], [163.040207, 39.0], [164.011795, 63.0], [165.019104, 57.0], [175.039703, 155.0], [177.018906, 84.0], [179.035004, 48.0], [187.040207, 97.0], [188.047195, 51.0], [201.056107, 43.0], [203.071198, 145.0], [205.014099, 42.0], [205.050003, 94.0], [217.051102, 39.0], [221.082901, 41.0], [227.071899, 35.0], [229.050201, 43.0], [243.030304, 46.0], [245.0448, 50.0], [245.081604, 78.0], [255.029694, 137.0], [256.037415, 84.0], [257.045288, 45.0], [269.04541, 321.0], [281.045502, 50.0], [287.055908, 140.0], [289.071686, 462.0], [299.056488, 48.0], [407.076996, 468.0], [425.087891, 696.0], [445.078705, 42.0], [451.103485, 246.0], [577.13501, 621.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 660.2138 Da; putative annotation: N/A; putative formula: C37H33N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326083", "EXTRACTSCAN": "4544", "SCANS": "4544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pt-5911000000-8a23634a2853692a2971"}, "peaks": [[59.012699, 291.0], [61.375401, 72.0], [63.330299, 79.0], [71.012802, 386.0], [73.028603, 154.0], [85.028198, 212.0], [89.023399, 791.0], [100.700302, 63.0], [100.709297, 67.0], [101.0233, 406.0], [101.720497, 77.0], [104.390099, 70.0], [105.720299, 62.0], [113.023499, 631.0], [119.0345, 84.0], [128.033905, 140.0], [131.034103, 999.0], [149.044693, 713.0], [150.602997, 62.0], [191.055695, 175.0], [203.057007, 81.0], [221.064606, 76.0], [263.076813, 415.0], [281.087097, 77.0], [311.936096, 73.0], [323.098999, 95.0], [395.11911, 405.0], [455.1427, 148.0], [467.14209, 198.0], [527.160522, 200.0], [609.159729, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 206.0432 Da; putative annotation: N/A; putative formula: C10H11N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326084", "EXTRACTSCAN": "4545", "SCANS": "4545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9741000000-0c7ef3057e2f073eb7a7"}, "peaks": [[51.994801, 108.0], [53.827999, 120.0], [59.012901, 349.0], [61.9874, 259.0], [66.761299, 133.0], [69.867203, 129.0], [70.118301, 112.0], [71.012703, 559.0], [73.481003, 116.0], [85.028702, 201.0], [89.023499, 731.0], [91.038902, 232.0], [91.153801, 121.0], [96.005798, 134.0], [97.029099, 131.0], [101.023201, 192.0], [113.023598, 171.0], [119.034103, 162.0], [129.018204, 256.0], [131.033997, 984.0], [132.618195, 134.0], [133.049896, 397.0], [141.207306, 113.0], [141.3797, 156.0], [149.045303, 163.0], [177.040207, 119.0], [216.648407, 118.0], [221.126099, 219.0], [223.081894, 999.0], [283.062592, 409.0], [306.204712, 148.0], [309.082214, 277.0], [326.911987, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 245.069 Da; putative annotation: N/A; putative formula: C13H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_E:scan:640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326085", "EXTRACTSCAN": "4546", "SCANS": "4546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-81a4f02103062aaecbf9"}, "peaks": [[79.956703, 102.0], [80.9646, 119.0], [132.045395, 39.0], [165.055496, 15.0], [212.002304, 999.0], [213.006195, 28.0], [222.080505, 290.0], [245.012604, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 489.0643 Da; putative annotation: N/A; putative formula: C33H15NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "664.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326086", "EXTRACTSCAN": "4547", "SCANS": "4547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-2941000000-9a42e4c1c4a102257b97"}, "peaks": [[52.092098, 10.0], [55.483398, 11.0], [57.033798, 11.0], [58.1926, 12.0], [59.013199, 75.0], [62.760201, 12.0], [64.969803, 52.0], [71.010002, 12.0], [71.013397, 78.0], [72.992401, 95.0], [79.8106, 14.0], [85.028999, 255.0], [95.013397, 95.0], [99.008499, 15.0], [103.003998, 28.0], [108.713898, 14.0], [112.986198, 66.0], [113.024498, 999.0], [115.003998, 30.0], [129.019806, 25.0], [133.014801, 20.0], [136.995895, 13.0], [138.120499, 15.0], [139.001801, 31.0], [140.981293, 57.0], [141.001602, 232.0], [148.910294, 14.0], [175.024796, 517.0], [198.059692, 210.0], [240.1073, 21.0], [284.096313, 994.0], [285.099304, 28.0], [298.115204, 71.0], [347.787201, 15.0], [352.083893, 220.0], [366.098694, 21.0], [460.130188, 20.0], [482.108093, 18.0], [528.114685, 58.0], [531.35437, 16.0], [535.543213, 13.0], [582.8396, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 316.1884 Da; putative annotation: N/A; putative formula: C16H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:3464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326087", "EXTRACTSCAN": "4548", "SCANS": "4548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9401300000-5647b4cd88dd0eafd08c"}, "peaks": [[59.012501, 864.0], [70.333702, 371.0], [71.012398, 612.0], [73.028, 134.0], [78.957703, 127.0], [85.028099, 149.0], [89.023102, 371.0], [90.291397, 103.0], [99.007004, 108.0], [101.023102, 277.0], [101.396301, 107.0], [113.022697, 153.0], [118.7267, 100.0], [123.563004, 98.0], [123.994102, 96.0], [131.033096, 114.0], [137.023407, 142.0], [149.044296, 102.0], [151.204193, 101.0], [161.044693, 144.0], [333.191498, 376.0], [465.232697, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-histamine; LC-tDDA; CE10 (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:5133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326088", "EXTRACTSCAN": "4549", "SCANS": "4549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-c2c0e1c72b871346fa2c"}, "peaks": [[58.0289, 23.0], [58.029099, 51.0], [58.029301, 82.0], [58.029499, 88.0], [58.029701, 59.0], [58.0299, 29.0], [80.037498, 16.0], [80.037804, 24.0], [80.0382, 22.0], [80.038498, 14.0], [81.0448, 30.0], [81.045197, 80.0], [81.045502, 135.0], [81.045799, 164.0], [81.046204, 120.0], [81.046501, 66.0], [81.046898, 20.0], [96.9589, 27.0], [96.959396, 57.0], [96.959801, 88.0], [96.960297, 85.0], [96.960701, 54.0], [96.961197, 25.0], [108.044601, 17.0], [108.045097, 28.0], [108.045601, 33.0], [108.046204, 24.0], [108.0467, 12.0], [110.069504, 14.0], [110.070099, 38.0], [110.070602, 139.0], [110.071198, 431.0], [110.071701, 751.0], [110.072304, 999.0], [110.0728, 801.0], [110.073402, 475.0], [110.073898, 170.0], [110.074501, 47.0], [110.074997, 15.0], [152.034302, 15.0], [152.035202, 21.0], [152.036102, 16.0], [152.079605, 14.0], [152.080505, 55.0], [152.081406, 151.0], [152.082306, 254.0], [152.083206, 309.0], [152.084106, 227.0], [152.0849, 128.0], [152.0858, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 57.9586 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326089", "EXTRACTSCAN": "4550", "SCANS": "4550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-f500600721b053cba49f"}, "peaks": [[59.0135, 48.0], [71.013702, 65.0], [72.992996, 137.0], [73.029297, 26.0], [78.959099, 11.0], [85.029297, 40.0], [86.024597, 51.0], [87.008598, 24.0], [89.024399, 81.0], [92.927902, 157.0], [96.969498, 25.0], [99.0196, 20.0], [100.014397, 10.0], [101.0242, 59.0], [103.0037, 113.0], [111.019699, 11.0], [113.0243, 188.0], [113.035797, 20.0], [116.972298, 25.0], [124.007202, 42.0], [128.035202, 31.0], [129.019394, 47.0], [131.035004, 93.0], [131.046097, 96.0], [133.014404, 29.0], [139.014893, 12.0], [141.029907, 19.0], [146.045898, 17.0], [149.044601, 11.0], [157.014297, 28.0], [163.025101, 23.0], [164.056595, 32.0], [175.024399, 57.0], [176.9104, 30.0], [191.020401, 12.0], [193.021698, 18.0], [193.035202, 999.0], [250.993805, 110.0], [251.052597, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 306.0267 Da; putative annotation: N/A; putative formula: C18H11OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326090", "EXTRACTSCAN": "4551", "SCANS": "4551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9500000000-cb48393cb7be5b13fe57"}, "peaks": [[55.019001, 34.0], [57.034599, 73.0], [58.0061, 68.0], [59.013901, 869.0], [62.252998, 21.0], [71.014, 999.0], [72.658302, 20.0], [72.993202, 110.0], [73.029602, 69.0], [78.959503, 30.0], [79.685997, 22.0], [83.014099, 70.0], [84.763702, 21.0], [85.029602, 217.0], [87.009102, 80.0], [89.024597, 835.0], [93.034599, 24.0], [95.014, 81.0], [97.0298, 72.0], [99.008797, 64.0], [101.024597, 522.0], [113.024498, 409.0], [119.035004, 346.0], [125.0242, 76.0], [131.035004, 78.0], [137.024902, 28.0], [143.034698, 135.0], [149.046005, 27.0], [155.089096, 22.0], [159.030304, 45.0], [161.045395, 231.0], [167.033005, 34.0], [179.031906, 30.0], [179.050598, 292.0], [213.339905, 77.0], [221.046295, 228.0], [223.734207, 25.0], [263.041687, 25.0], [304.806091, 62.0], [304.842285, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 380.1833 Da; putative annotation: N/A; putative formula: C20H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:10936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326091", "EXTRACTSCAN": "4552", "SCANS": "4552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001d-7900100000-5fc74384100cc6e30cae"}, "peaks": [[51.062901, 76.0], [51.894798, 69.0], [51.898499, 72.0], [57.101299, 90.0], [59.013199, 460.0], [61.960602, 89.0], [67.477699, 90.0], [71.013298, 325.0], [74.375099, 86.0], [89.024101, 999.0], [91.913101, 273.0], [98.968597, 98.0], [101.0242, 313.0], [112.985497, 201.0], [113.024597, 276.0], [118.028603, 102.0], [119.035103, 128.0], [121.018303, 120.0], [130.524094, 95.0], [131.034897, 816.0], [149.045105, 511.0], [158.628296, 98.0], [174.9561, 144.0], [191.056, 515.0], [287.719513, 124.0], [291.049988, 105.0], [299.165894, 132.0], [371.512909, 103.0], [378.097687, 106.0], [453.921814, 103.0], [461.220093, 150.0], [483.200104, 146.0], [503.7836, 104.0], [506.064392, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 82.0033 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D4_NEG:scan:3726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326092", "EXTRACTSCAN": "4553", "SCANS": "4553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-c6749f19005c15737a62"}, "peaks": [[55.950401, 22.0], [56.581299, 24.0], [69.848, 21.0], [71.013199, 21.0], [75.008202, 278.0], [87.007896, 36.0], [95.345901, 20.0], [99.008102, 50.0], [121.144501, 22.0], [129.0186, 78.0], [133.678406, 21.0], [147.028702, 40.0], [165.039505, 999.0], [173.473099, 36.0], [226.1035, 21.0], [244.054703, 21.0], [245.0168, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 179.0582 Da; putative annotation: N/A; putative formula: C9H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:3208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326093", "EXTRACTSCAN": "4554", "SCANS": "4554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0933000000-46aa802af65b830cea33"}, "peaks": [[71.013802, 79.0], [73.029404, 22.0], [85.029404, 39.0], [99.008797, 10.0], [101.024399, 83.0], [113.024498, 79.0], [143.035004, 28.0], [159.029907, 39.0], [161.045502, 999.0], [161.053406, 22.0], [161.057205, 15.0], [173.496597, 13.0], [188.056396, 436.0], [202.078796, 192.0], [202.095795, 43.0], [202.100494, 28.0], [294.098389, 314.0], [340.103912, 709.0], [340.202911, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 30.0005 Da; putative annotation: N/A; putative formula: CH3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No4_EtOAc_70_1_745_sub:scan:1132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326094", "EXTRACTSCAN": "4555", "SCANS": "4555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3900000000-2bb80e7c3cfa8c9cb20f"}, "peaks": [[77.004303, 233.0], [81.031502, 168.0], [91.018402, 999.0], [92.021698, 255.0], [93.035301, 489.0], [109.033096, 375.0], [109.057602, 212.0], [109.0737, 299.0], [120.014099, 250.0], [121.078796, 239.0], [121.109497, 250.0], [123.007797, 195.0], [126.409798, 456.0], [130.857498, 293.0], [135.017105, 467.0], [135.054398, 266.0], [137.023193, 657.0], [137.042892, 516.0], [148.0121, 255.0], [165.022995, 190.0], [165.059799, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 601.5817 Da; putative annotation: N/A; putative formula: C40H75NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "780.638000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:29944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326095", "EXTRACTSCAN": "4556", "SCANS": "4556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-9610002400-01442e22b24dd8cac3aa"}, "peaks": [[59.014, 999.0], [59.945301, 57.0], [71.014099, 502.0], [75.192299, 61.0], [78.959297, 154.0], [89.024597, 555.0], [101.024597, 405.0], [113.024803, 207.0], [117.592796, 72.0], [119.0355, 232.0], [127.001701, 78.0], [131.807007, 65.0], [141.017593, 234.0], [143.035202, 77.0], [161.045807, 77.0], [179.056702, 122.0], [241.012299, 78.0], [257.213196, 66.0], [277.218811, 105.0], [281.249512, 117.0], [282.396912, 76.0], [320.295898, 89.0], [443.719299, 65.0], [529.905884, 69.0], [618.584717, 693.0], [629.030029, 82.0], [780.537781, 269.0], [780.636475, 903.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 337.0794 Da; putative annotation: N/A; putative formula: C15H15NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_A:scan:664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326096", "EXTRACTSCAN": "4557", "SCANS": "4557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1190000000-3ae2e54fe5263d354de8"}, "peaks": [[79.956703, 95.0], [80.9646, 104.0], [132.044998, 40.0], [162.055893, 201.0], [163.059494, 32.0], [212.002304, 999.0], [213.005402, 35.0], [242.012894, 316.0], [243.016602, 56.0], [263.994904, 14.0], [367.033691, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 468.1134 Da; putative annotation: N/A; putative formula: C21H21N6O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:6:scan:2348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326097", "EXTRACTSCAN": "4558", "SCANS": "4558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1970000000-eca731d8b38aa7d68915"}, "peaks": [[69.917702, 15.0], [70.028702, 81.0], [71.049103, 52.0], [71.7407, 21.0], [73.448898, 17.0], [87.055298, 47.0], [99.044403, 29.0], [99.296097, 27.0], [113.592201, 17.0], [116.070099, 19.0], [129.054596, 19.0], [130.032104, 128.0], [146.081406, 999.0], [147.059097, 70.0], [160.125397, 16.0], [196.039993, 33.0], [215.003998, 17.0], [217.119003, 312.0], [230.028503, 76.0], [277.088593, 34.0], [277.122711, 651.0], [303.474213, 19.0], [385.243988, 18.0], [668.563171, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 629.6103 Da; putative annotation: N/A; putative formula: C42H79NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "808.666000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326098", "EXTRACTSCAN": "4559", "SCANS": "4559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8901001050-05895294df1d27b5310a"}, "peaks": [[59.012699, 386.0], [61.987301, 32.0], [71.012802, 273.0], [73.028397, 16.0], [83.012703, 10.0], [85.028397, 18.0], [87.007797, 36.0], [89.023499, 652.0], [95.013, 13.0], [101.023598, 443.0], [113.023697, 222.0], [119.034302, 295.0], [125.024002, 11.0], [131.0345, 53.0], [143.034698, 124.0], [149.045197, 36.0], [161.045395, 170.0], [179.056, 250.0], [359.294891, 43.0], [360.298492, 61.0], [361.301788, 37.0], [365.341492, 42.0], [460.327789, 13.0], [646.615417, 180.0], [808.670227, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 619.5921 Da; putative annotation: N/A; putative formula: C41H73N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "798.648000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326099", "EXTRACTSCAN": "4560", "SCANS": "4560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9401001000-4b19faa78f1cdea4b9f7"}, "peaks": [[59.012699, 999.0], [71.012802, 599.0], [72.992104, 18.0], [73.028503, 14.0], [78.958, 18.0], [83.012901, 21.0], [85.028503, 38.0], [87.007698, 26.0], [88.039299, 21.0], [89.023499, 958.0], [95.012901, 29.0], [101.023598, 629.0], [113.023697, 273.0], [119.034401, 248.0], [131.034698, 33.0], [143.034607, 47.0], [149.045303, 20.0], [161.045502, 25.0], [168.043106, 35.0], [179.056107, 21.0], [239.238205, 48.0], [278.247986, 13.0], [280.264099, 122.0], [281.247894, 18.0], [282.251495, 11.0], [308.259186, 29.0], [309.279388, 15.0], [309.315308, 103.0], [337.311188, 26.0], [339.325287, 14.0], [355.321411, 56.0], [380.353912, 95.0], [618.584595, 272.0], [636.595093, 73.0], [798.654297, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 661.6362 Da; putative annotation: N/A; putative formula: C43H83NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "840.692000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326100", "EXTRACTSCAN": "4561", "SCANS": "4561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9400001000-ff8f7a1bb6f460ae220a"}, "peaks": [[59.012699, 999.0], [71.012802, 606.0], [72.992203, 10.0], [83.012802, 11.0], [85.028603, 43.0], [87.007797, 27.0], [88.039703, 24.0], [89.023499, 944.0], [95.013199, 28.0], [101.023697, 615.0], [113.023804, 280.0], [119.034401, 253.0], [131.0345, 46.0], [143.034607, 39.0], [161.044998, 23.0], [179.055695, 31.0], [239.238007, 38.0], [255.232193, 19.0], [278.247314, 11.0], [280.264008, 100.0], [283.262604, 11.0], [294.278992, 12.0], [308.257996, 23.0], [309.277802, 11.0], [351.327087, 12.0], [351.362, 65.0], [366.345398, 17.0], [379.358185, 24.0], [397.367096, 35.0], [422.399689, 80.0], [660.631592, 289.0], [678.641785, 64.0], [723.923279, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 240.1723 Da; putative annotation: N/A; putative formula: C14H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:10286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326101", "EXTRACTSCAN": "4562", "SCANS": "4562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9220000000-e4ec1bd8f29d9eb9a2e5"}, "peaks": [[54.508499, 186.0], [56.0112, 169.0], [56.7411, 195.0], [58.0215, 178.0], [59.0131, 844.0], [60.246601, 199.0], [60.307098, 181.0], [65.876198, 174.0], [70.208504, 179.0], [71.013298, 764.0], [75.695702, 188.0], [83.537399, 247.0], [89.024101, 999.0], [90.339203, 196.0], [101.0242, 665.0], [113.024498, 363.0], [178.444397, 205.0], [193.123505, 320.0], [222.794907, 217.0], [223.648102, 201.0], [236.787903, 201.0], [239.164993, 433.0], [373.187714, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 112.0112 Da; putative annotation: N/A; putative formula: C4H4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:5074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326102", "EXTRACTSCAN": "4563", "SCANS": "4563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3390000000-88ab8ce321d36d6b228d"}, "peaks": [[59.012299, 37.0], [71.0121, 20.0], [74.023201, 23.0], [75.007103, 14.0], [78.957298, 18.0], [79.955803, 82.0], [80.9636, 114.0], [85.027901, 48.0], [87.007004, 18.0], [89.022697, 25.0], [95.011902, 16.0], [99.007103, 23.0], [103.001198, 11.0], [113.022598, 114.0], [113.070198, 11.0], [114.053802, 11.0], [116.033699, 11.0], [117.017197, 16.0], [126.0, 19.0], [130.085403, 33.0], [130.942398, 13.0], [132.043701, 20.0], [148.038605, 107.0], [158.080505, 16.0], [175.022705, 29.0], [183.148605, 13.0], [210.075394, 12.0], [212.000305, 999.0], [212.090103, 21.0], [213.003799, 27.0], [263.885315, 11.0], [324.06839, 25.0], [324.111603, 10.0], [324.191193, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 1106.4197 Da; putative annotation: N/A; putative formula: C79H54N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1433.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:8242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326103", "EXTRACTSCAN": "4564", "SCANS": "4564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1369100000-114d0571b46e276b187b"}, "peaks": [[59.0131, 32.0], [71.013298, 23.0], [83.049797, 121.0], [89.024002, 48.0], [109.029404, 42.0], [121.029404, 223.0], [147.044998, 76.0], [179.071198, 100.0], [205.086899, 749.0], [206.090103, 47.0], [217.0867, 22.0], [327.10791, 12.0], [327.123596, 999.0], [328.127014, 115.0], [356.096985, 10.0], [468.200714, 12.0], [469.946289, 11.0], [477.176697, 156.0], [478.180115, 25.0], [581.486694, 11.0], [633.27771, 11.0], [1125.776245, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 928.1881 Da; putative annotation: N/A; putative formula: C52H40N4O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1391.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:8580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326104", "EXTRACTSCAN": "4565", "SCANS": "4565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0009600000-222580e8664b0375f16a"}, "peaks": [[51.455799, 41.0], [51.5672, 12.0], [91.9132, 20.0], [151.003403, 64.0], [178.998199, 59.0], [255.029907, 29.0], [255.320404, 11.0], [271.023987, 21.0], [300.027496, 999.0], [301.014404, 16.0], [301.035004, 560.0], [302.038086, 56.0], [463.088104, 971.0], [464.091003, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 376.1368 Da; putative annotation: N/A; putative formula: C16H24O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1037:scan:1086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326105", "EXTRACTSCAN": "4566", "SCANS": "4566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-0906000000-05687e60c08695262fc3"}, "peaks": [[108.021698, 363.0], [109.029503, 174.0], [151.040207, 11.0], [152.011505, 588.0], [153.019394, 185.0], [163.040207, 14.0], [165.019302, 11.0], [202.078796, 119.0], [202.100906, 14.0], [315.072205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 156.0422 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_66RM_BESC-847-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run794:scan:2414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326106", "EXTRACTSCAN": "4567", "SCANS": "4567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0910080000-5a91e9c4660231408634"}, "peaks": [[83.050102, 63.0], [109.029503, 33.0], [111.045097, 121.0], [121.029503, 400.0], [121.034599, 13.0], [123.045197, 72.0], [129.055695, 22.0], [137.024399, 150.0], [155.035004, 137.0], [173.045593, 125.0], [202.078796, 149.0], [202.095901, 40.0], [202.100601, 19.0], [405.119385, 89.0], [421.11441, 14.0], [527.156189, 999.0], [683.198975, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 177.0607 Da; putative annotation: N/A; putative formula: C10H11NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326107", "EXTRACTSCAN": "4568", "SCANS": "4568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-afb60c5775b83c796792"}, "peaks": [[59.0131, 22.0], [73.0289, 155.0], [74.032303, 27.0], [75.008202, 25.0], [75.033203, 25.0], [83.049797, 51.0], [85.029099, 33.0], [87.0084, 25.0], [87.033203, 11.0], [93.031197, 17.0], [93.034302, 495.0], [94.037598, 131.0], [95.038498, 24.0], [95.041199, 21.0], [99.008598, 78.0], [99.044899, 57.0], [100.011803, 11.0], [100.048401, 15.0], [101.012901, 15.0], [101.0242, 16.0], [111.045097, 303.0], [112.048401, 118.0], [113.048897, 59.0], [113.052696, 13.0], [117.504997, 10.0], [125.024696, 10.0], [129.019394, 23.0], [137.024307, 146.0], [138.027802, 48.0], [139.028702, 33.0], [143.035004, 35.0], [144.038193, 17.0], [145.039505, 18.0], [155.034897, 169.0], [156.038406, 41.0], [157.038803, 59.0], [158.042603, 18.0], [163.0401, 25.0], [173.045303, 999.0], [174.048798, 525.0], [175.049606, 810.0], [175.0616, 29.0], [176.053101, 111.0], [177.040497, 18.0], [191.034897, 119.0], [209.009399, 16.0], [235.024704, 32.0], [305.088196, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 246.0061 Da; putative annotation: N/A; putative formula: C6H6N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:5163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326108", "EXTRACTSCAN": "4569", "SCANS": "4569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1190000000-d2493d10d1b2556d3a01"}, "peaks": [[59.012402, 53.0], [78.957397, 17.0], [79.955704, 59.0], [80.9636, 72.0], [102.945297, 14.0], [131.035599, 15.0], [132.042999, 10.0], [177.031906, 49.0], [184.948196, 71.0], [204.027802, 18.0], [212.000397, 999.0], [213.003906, 25.0], [226.009796, 17.0], [233.9823, 65.0], [244.883102, 24.0], [266.952393, 18.0], [294.002686, 38.0], [315.985504, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 376.137 Da; putative annotation: N/A; putative formula: C16H24O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326109", "EXTRACTSCAN": "4570", "SCANS": "4570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2920000000-02e186da6ab612a67453"}, "peaks": [[73.028702, 36.0], [85.0289, 22.0], [88.987099, 23.0], [89.023697, 172.0], [93.033798, 147.0], [99.008202, 29.0], [99.044701, 40.0], [101.023697, 57.0], [111.044502, 106.0], [113.023598, 72.0], [119.0345, 26.0], [121.452499, 22.0], [137.023804, 58.0], [143.034393, 30.0], [155.0345, 81.0], [161.044006, 36.0], [164.290497, 22.0], [173.044907, 999.0], [173.530197, 149.0], [173.5495, 256.0], [179.055603, 48.0], [212.450607, 28.0], [251.076996, 544.0], [459.169495, 37.0], [503.162689, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 167.0573 Da; putative annotation: N/A; putative formula: C8H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample5_1295_SN_1LNEG:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326110", "EXTRACTSCAN": "4571", "SCANS": "4571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-2933000000-8e0abc11949a4a29a350"}, "peaks": [[52.18, 44.0], [53.689301, 49.0], [56.523499, 42.0], [63.357601, 48.0], [74.023903, 145.0], [81.4533, 48.0], [86.023903, 55.0], [96.959, 158.0], [99.055702, 74.0], [115.874001, 53.0], [128.0345, 607.0], [128.910599, 56.0], [130.086395, 101.0], [141.065903, 55.0], [143.045105, 779.0], [146.045303, 61.0], [147.2267, 53.0], [152.191605, 51.0], [153.0327, 55.0], [153.066498, 91.0], [153.237198, 48.0], [160.006897, 252.0], [166.098099, 60.0], [177.033203, 68.0], [179.0457, 201.0], [210.088501, 194.0], [218.016006, 50.0], [254.077499, 250.0], [272.089386, 386.0], [288.065491, 150.0], [303.146301, 118.0], [306.076111, 999.0], [418.609711, 62.0], [429.213196, 70.0], [473.233093, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 321.0986 Da; putative annotation: N/A; putative formula: C13H24NO2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326111", "EXTRACTSCAN": "4572", "SCANS": "4572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700000000-258b22e28a5416a96b6b"}, "peaks": [[59.012901, 245.0], [59.013302, 324.0], [59.013802, 255.0], [71.012299, 307.0], [71.012802, 563.0], [71.013397, 788.0], [71.014, 673.0], [71.014503, 405.0], [72.991302, 317.0], [72.991898, 650.0], [72.9925, 999.0], [72.993103, 974.0], [72.993698, 620.0], [72.994301, 290.0], [74.023499, 184.0], [74.024101, 291.0], [74.024696, 290.0], [74.025398, 185.0], [75.008797, 162.0], [85.027603, 190.0], [85.028397, 388.0], [85.029099, 593.0], [85.0299, 574.0], [85.030602, 360.0], [85.031403, 162.0], [89.024696, 166.0], [96.959602, 237.0], [96.960503, 245.0], [101.023697, 172.0], [101.024597, 203.0], [103.003403, 195.0], [103.004402, 184.0], [113.021599, 234.0], [113.022697, 493.0], [113.023804, 770.0], [113.025002, 777.0], [113.0261, 504.0], [113.027298, 246.0], [131.035507, 170.0], [161.018402, 275.0], [161.020401, 466.0], [161.022293, 570.0], [161.0242, 419.0], [161.026199, 233.0], [193.028305, 165.0], [193.030899, 428.0], [193.033401, 710.0], [193.035995, 837.0], [193.038498, 600.0], [193.041, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 150.105 Da; putative annotation: N/A; putative formula: C10H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:1508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326112", "EXTRACTSCAN": "4573", "SCANS": "4573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-6900000000-b7ab1259b4e983ca4f27"}, "peaks": [[57.033901, 80.0], [59.0131, 92.0], [59.0135, 102.0], [71.012398, 138.0], [71.013, 233.0], [71.013603, 295.0], [71.014099, 225.0], [71.014702, 129.0], [72.992599, 101.0], [72.993202, 85.0], [75.007004, 85.0], [75.007599, 168.0], [75.008202, 250.0], [75.008797, 234.0], [75.009499, 146.0], [85.027802, 137.0], [85.028503, 250.0], [85.029297, 350.0], [85.029999, 297.0], [85.030701, 178.0], [87.007599, 103.0], [87.0084, 159.0], [87.009102, 155.0], [87.009903, 97.0], [95.013, 80.0], [95.013901, 102.0], [99.007401, 109.0], [99.008301, 174.0], [99.009201, 184.0], [99.010201, 120.0], [113.021896, 212.0], [113.023003, 406.0], [113.0242, 594.0], [113.025299, 537.0], [113.026398, 329.0], [113.027603, 136.0], [119.049301, 77.0], [119.050598, 86.0], [149.091003, 83.0], [149.092697, 289.0], [149.094498, 615.0], [149.096207, 966.0], [149.0979, 999.0], [149.099701, 654.0], [149.101395, 323.0], [149.103104, 86.0], [183.008408, 94.0], [183.010696, 149.0], [183.013107, 152.0], [183.015396, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 286.1255 Da; putative annotation: N/A; putative formula: C15H18N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:4920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326113", "EXTRACTSCAN": "4574", "SCANS": "4574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3902000000-ed5b191872c6f1e3d598"}, "peaks": [[61.988701, 179.0], [71.014297, 40.0], [72.993599, 32.0], [73.0299, 11.0], [85.030098, 324.0], [86.033401, 75.0], [89.025002, 18.0], [95.014603, 121.0], [96.017998, 49.0], [99.0093, 10.0], [101.025299, 19.0], [103.004601, 19.0], [113.025299, 999.0], [114.028603, 362.0], [115.004402, 33.0], [131.036102, 39.0], [132.039307, 16.0], [133.014999, 39.0], [157.015701, 20.0], [175.026306, 537.0], [176.029602, 223.0], [177.130005, 67.0], [178.133301, 117.0], [192.113907, 10.0], [193.037094, 22.0], [194.040604, 15.0], [218.990906, 19.0], [221.120102, 23.0], [222.123795, 46.0], [238.997894, 18.0], [278.114014, 14.0], [285.042786, 31.0], [328.615692, 10.0], [397.15329, 12.0], [398.157288, 641.0], [441.119202, 45.0], [461.125397, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 278.071 Da; putative annotation: N/A; putative formula: C14H15O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_14NEG:scan:4644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326114", "EXTRACTSCAN": "4575", "SCANS": "4575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3930100000-660ec013c2369fae2632"}, "peaks": [[52.0056, 17.0], [52.503601, 14.0], [55.4851, 17.0], [65.362, 13.0], [66.898598, 14.0], [71.013802, 43.0], [72.992996, 48.0], [73.029404, 53.0], [82.414001, 14.0], [83.013901, 45.0], [83.284203, 15.0], [85.029701, 353.0], [86.8666, 15.0], [87.119301, 18.0], [95.014099, 159.0], [97.823898, 17.0], [99.008598, 22.0], [101.024696, 184.0], [103.003799, 22.0], [111.061501, 14.0], [112.985603, 53.0], [113.024696, 999.0], [115.003799, 28.0], [119.744698, 15.0], [125.809196, 16.0], [129.055405, 15.0], [131.035202, 36.0], [138.889099, 16.0], [145.014999, 16.0], [146.966095, 27.0], [149.061005, 26.0], [149.727402, 14.0], [163.025101, 62.0], [175.017395, 24.0], [175.025406, 318.0], [176.039902, 39.0], [177.047897, 17.0], [185.444702, 15.0], [189.047501, 20.0], [189.128906, 30.0], [217.078995, 110.0], [233.1194, 24.0], [259.097687, 18.0], [261.069214, 178.0], [277.064087, 48.0], [277.109314, 308.0], [292.748596, 16.0], [400.158813, 16.0], [419.475403, 15.0], [453.097198, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,6-Trigalloylglucose (delta mass: 422.0698 Da; putative annotation: N/A; putative formula: C15H18O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1057.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_BA11_01_3074:scan:179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326115", "EXTRACTSCAN": "4576", "SCANS": "4576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0933801000-f5c433a5c77b7bf8d25c"}, "peaks": [[87.004097, 54.0], [110.622398, 12.0], [115.041801, 55.0], [123.011597, 23.0], [125.026001, 69.0], [134.857803, 64.0], [138.999802, 67.0], [149.021698, 49.0], [150.999496, 100.0], [151.038193, 29.0], [167.140305, 20.0], [168.008301, 73.0], [169.013794, 488.0], [172.8638, 13.0], [192.016998, 24.0], [193.011398, 83.0], [211.024506, 43.0], [211.459396, 22.0], [212.029602, 38.0], [215.521805, 42.0], [225.087402, 18.0], [241.039993, 46.0], [245.156097, 32.0], [249.416107, 35.0], [259.022705, 25.0], [269.058899, 33.0], [272.027191, 22.0], [295.048309, 47.0], [301.040802, 127.0], [313.060303, 264.0], [337.358002, 49.0], [465.069, 999.0], [465.307404, 15.0], [466.067688, 145.0], [635.080322, 216.0], [637.079285, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326116", "EXTRACTSCAN": "4577", "SCANS": "4577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-cfecfe661a70b2b0bcc0"}, "peaks": [[61.391499, 10.0], [79.955902, 48.0], [80.963997, 14.0], [82.028397, 27.0], [93.033096, 19.0], [96.958603, 40.0], [134.046097, 59.0], [138.054703, 30.0], [147.031601, 63.0], [147.043106, 20.0], [162.055099, 999.0], [164.070801, 61.0], [166.049194, 12.0], [168.065506, 27.0], [172.712906, 10.0], [206.045197, 125.0], [248.023895, 17.0], [248.096298, 67.0], [248.165298, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 290.1129 Da; putative annotation: N/A; putative formula: C20H18S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326117", "EXTRACTSCAN": "4578", "SCANS": "4578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1920000000-23d6b05796156fc57ea1"}, "peaks": [[57.034302, 28.0], [59.013599, 78.0], [71.013802, 89.0], [72.992897, 60.0], [75.008598, 39.0], [85.029503, 158.0], [87.008698, 24.0], [89.024399, 37.0], [92.061302, 19.0], [92.066498, 13.0], [95.013901, 59.0], [99.008904, 55.0], [101.024498, 17.0], [103.003799, 88.0], [107.050301, 17.0], [113.024498, 999.0], [115.003601, 15.0], [117.019302, 32.0], [119.050301, 40.0], [127.000801, 12.0], [129.019608, 27.0], [131.034897, 44.0], [133.014297, 50.0], [133.065903, 20.0], [143.086594, 14.0], [145.050995, 13.0], [149.045105, 12.0], [153.0168, 22.0], [154.996307, 132.0], [157.014496, 34.0], [163.076706, 23.0], [165.0923, 64.0], [175.024796, 483.0], [175.113403, 19.0], [191.107605, 131.0], [193.020004, 11.0], [193.035294, 752.0], [199.007599, 44.0], [215.017395, 173.0], [221.118393, 225.0], [243.012802, 13.0], [243.099701, 21.0], [289.10611, 267.0], [305.049805, 12.0], [349.037506, 17.0], [397.150299, 142.0], [419.133789, 18.0], [465.136993, 16.0], [465.198212, 48.0], [465.304108, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 449.1686 Da; putative annotation: N/A; putative formula: C22H27NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326118", "EXTRACTSCAN": "4579", "SCANS": "4579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-2960600000-6f01106a1e8f5ce33ba3"}, "peaks": [[59.013599, 52.0], [71.013702, 46.0], [75.008499, 47.0], [85.029404, 128.0], [87.008499, 22.0], [89.0242, 10.0], [89.956802, 11.0], [95.014, 51.0], [97.029404, 14.0], [99.008598, 60.0], [103.003502, 58.0], [108.036499, 10.0], [113.016197, 18.0], [113.024399, 768.0], [113.0327, 23.0], [115.003304, 20.0], [117.019302, 43.0], [129.019394, 26.0], [156.785294, 10.0], [157.015106, 18.0], [174.002396, 11.0], [174.410004, 11.0], [175.024796, 327.0], [186.786896, 13.0], [187.006607, 59.0], [191.934906, 11.0], [212.884201, 10.0], [272.105286, 12.0], [272.129486, 999.0], [294.921906, 11.0], [448.161591, 983.0], [624.194824, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 419.1334 Da; putative annotation: N/A; putative formula: C22H22N5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326119", "EXTRACTSCAN": "4580", "SCANS": "4580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2906000000-324c3fc7e9b0cedcab24"}, "peaks": [[59.0135, 39.0], [71.013603, 14.0], [75.008598, 46.0], [85.029404, 122.0], [87.008598, 18.0], [95.013802, 44.0], [99.008698, 49.0], [103.003502, 54.0], [113.016296, 19.0], [113.024399, 698.0], [113.032501, 15.0], [115.003098, 13.0], [117.019402, 32.0], [129.019699, 23.0], [148.0401, 152.0], [157.014099, 15.0], [175.024704, 318.0], [218.996506, 19.0], [306.060913, 20.0], [324.038605, 19.0], [324.072388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 500.1091 Da; putative annotation: N/A; putative formula: C33H24O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326120", "EXTRACTSCAN": "4581", "SCANS": "4581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tc-1901000000-3273dba4000bfef61255"}, "peaks": [[51.0116, 31.0], [59.0135, 56.0], [63.569, 39.0], [71.013603, 64.0], [85.029404, 169.0], [89.507004, 39.0], [92.062798, 97.0], [95.014099, 49.0], [96.284599, 38.0], [103.002899, 59.0], [113.024399, 875.0], [167.034897, 999.0], [167.049393, 54.0], [175.024399, 363.0], [183.141693, 43.0], [193.035294, 228.0], [194.046402, 47.0], [289.767609, 40.0], [343.066986, 332.0], [411.191803, 47.0], [423.393585, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 146.0692 Da; putative annotation: N/A; putative formula: C5H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-1-419_IR02_062:scan:5115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326121", "EXTRACTSCAN": "4582", "SCANS": "4582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-2904082000-2dd2d78206c24b83be42"}, "peaks": [[59.0135, 44.0], [71.013496, 87.0], [75.1353, 12.0], [75.166496, 11.0], [85.029602, 14.0], [89.0243, 141.0], [93.741402, 12.0], [95.792, 13.0], [101.024498, 125.0], [108.8862, 13.0], [113.024498, 97.0], [119.035202, 62.0], [125.035797, 18.0], [127.051903, 48.0], [128.035797, 24.0], [131.035095, 67.0], [143.035599, 53.0], [145.061996, 432.0], [161.046295, 58.0], [179.056702, 62.0], [321.683105, 16.0], [323.098785, 187.0], [341.108795, 339.0], [342.384003, 16.0], [503.162109, 999.0], [536.250305, 15.0], [649.230896, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 142.0265 Da; putative annotation: N/A; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326122", "EXTRACTSCAN": "4583", "SCANS": "4583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4900000000-b3f28f1124e60a27e61c"}, "peaks": [[59.0135, 85.0], [68.297302, 20.0], [69.034302, 30.0], [71.013802, 102.0], [72.992798, 61.0], [75.008499, 55.0], [85.029404, 249.0], [87.008598, 27.0], [87.972099, 17.0], [89.024498, 43.0], [92.063301, 23.0], [93.993896, 20.0], [95.013603, 114.0], [97.029297, 322.0], [99.008499, 61.0], [100.435501, 20.0], [103.003799, 59.0], [103.850098, 19.0], [113.0243, 999.0], [115.0037, 59.0], [117.0196, 27.0], [123.045303, 28.0], [128.035507, 103.0], [129.019394, 45.0], [141.019394, 690.0], [144.251694, 20.0], [146.045898, 48.0], [157.014694, 35.0], [175.024796, 167.0], [317.090607, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of xanthosine CollisionEnergy:102040 (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_VC1T2:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326123", "EXTRACTSCAN": "4584", "SCANS": "4584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0691000000-854bee8458d13c410f6e"}, "peaks": [[108.022499, 15.0], [146.9655, 80.0], [151.025696, 658.0], [283.068115, 999.0], [368.049011, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dexpanthenol (delta mass: 41.9879 Da; putative annotation: N/A; putative formula: C5H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_F7_65:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326124", "EXTRACTSCAN": "4585", "SCANS": "4585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2190000000-b97488275c2a6601b808"}, "peaks": [[71.049599, 175.0], [72.044899, 76.0], [74.060501, 64.0], [94.980499, 15.0], [95.157898, 10.0], [99.0448, 38.0], [102.055901, 162.0], [126.091904, 11.0], [129.056, 13.0], [130.050903, 18.0], [156.103394, 13.0], [186.075394, 19.0], [204.109406, 12.0], [204.123901, 999.0], [226.107407, 70.0], [228.070297, 13.0], [246.080307, 99.0], [246.110703, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Nov_m24:scan:3531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326125", "EXTRACTSCAN": "4586", "SCANS": "4586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9201000000-b7171cbc97af8ffe8227"}, "peaks": [[52.7505, 15.0], [64.691704, 15.0], [71.054497, 24.0], [71.057999, 23.0], [71.434898, 14.0], [87.005997, 999.0], [88.0093, 26.0], [98.060097, 133.0], [98.204597, 17.0], [100.039703, 34.0], [108.791702, 14.0], [119.034103, 82.0], [154.995605, 26.0], [169.011597, 22.0], [170.045395, 117.0], [172.938507, 30.0], [178.919495, 16.0], [192.102203, 17.0], [210.038193, 66.0], [214.280304, 15.0], [234.278702, 19.0], [308.098999, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 310.215 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:8988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326126", "EXTRACTSCAN": "4587", "SCANS": "4587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tr-9424300000-a1ccc8dc21e7915f8297"}, "peaks": [[54.366299, 40.0], [54.587799, 44.0], [54.59, 55.0], [55.0186, 35.0], [57.034599, 44.0], [58.005798, 70.0], [59.011101, 38.0], [59.013901, 748.0], [60.8895, 33.0], [61.988201, 43.0], [64.218697, 33.0], [67.317497, 35.0], [70.861, 118.0], [71.013802, 391.0], [71.0495, 33.0], [73.029404, 85.0], [73.3806, 44.0], [83.013802, 36.0], [85.029404, 142.0], [89.024498, 266.0], [92.483498, 39.0], [93.034203, 35.0], [95.013901, 59.0], [97.065498, 53.0], [99.045197, 48.0], [101.0243, 294.0], [103.920601, 39.0], [113.024498, 188.0], [119.034897, 79.0], [129.093307, 41.0], [137.097595, 48.0], [137.693604, 44.0], [171.103195, 182.0], [173.602402, 42.0], [183.139404, 139.0], [195.138107, 39.0], [197.117004, 58.0], [211.134003, 586.0], [229.145798, 72.0], [263.6427, 44.0], [293.212494, 112.0], [309.206696, 125.0], [311.223785, 76.0], [321.841888, 51.0], [327.21701, 566.0], [328.219788, 100.0], [329.231995, 250.0], [330.894104, 43.0], [489.270813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 487.0443 Da; putative annotation: N/A; putative formula: C20H17N5O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_20NEG:scan:4688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326127", "EXTRACTSCAN": "4588", "SCANS": "4588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3920101000-137b12e2720d44412c87"}, "peaks": [[52.089699, 32.0], [64.385803, 32.0], [66.0662, 33.0], [71.014198, 37.0], [72.993401, 72.0], [73.0298, 42.0], [84.834297, 30.0], [85.030197, 344.0], [88.962303, 32.0], [95.014397, 135.0], [101.571899, 35.0], [103.004402, 44.0], [113.025398, 999.0], [119.563904, 34.0], [122.803398, 31.0], [131.036102, 51.0], [137.319107, 32.0], [140.613098, 33.0], [168.4077, 33.0], [173.474701, 68.0], [175.026505, 346.0], [193.037399, 336.0], [209.352997, 34.0], [209.660797, 38.0], [230.039398, 36.0], [236.341293, 30.0], [248.836197, 32.0], [266.016998, 190.0], [291.996094, 52.0], [296.198486, 31.0], [297.551086, 47.0], [301.642914, 34.0], [310.006805, 79.0], [374.275391, 32.0], [408.56369, 32.0], [471.934906, 44.0], [479.834595, 37.0], [486.040802, 328.0], [609.143677, 32.0], [628.423828, 37.0], [635.648193, 43.0], [662.07373, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 164.0838 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B9:scan:839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326128", "EXTRACTSCAN": "4589", "SCANS": "4589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-6a024abe2f83dd8ca680"}, "peaks": [[52.412102, 24.0], [54.053299, 25.0], [54.705799, 34.0], [57.034, 43.0], [59.013302, 189.0], [71.013496, 128.0], [75.0084, 61.0], [75.975098, 27.0], [83.050102, 37.0], [85.029198, 552.0], [85.033897, 42.0], [86.369499, 29.0], [87.008598, 52.0], [89.0243, 76.0], [91.918098, 58.0], [95.013901, 169.0], [99.009003, 121.0], [103.003502, 56.0], [113.024498, 887.0], [117.019501, 55.0], [153.4832, 35.0], [160.555496, 34.0], [163.076508, 999.0], [164.926407, 33.0], [171.1035, 90.0], [175.026093, 85.0], [220.768402, 35.0], [286.076904, 39.0], [339.147888, 35.0], [339.184387, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piperolactam B (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:2055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326129", "EXTRACTSCAN": "4590", "SCANS": "4590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0590000000-579ffad2bebddd06272f"}, "peaks": [[55.049702, 10.0], [77.443497, 10.0], [101.525299, 11.0], [122.256798, 11.0], [146.960098, 169.0], [174.955093, 999.0], [242.943695, 98.0], [264.03009, 486.0], [269.423187, 11.0], [279.053589, 401.0], [294.077393, 807.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 334.2142 Da; putative annotation: N/A; putative formula: C20H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326130", "EXTRACTSCAN": "4591", "SCANS": "4591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06sr-9416020000-1a74ec6fc39fb76128fe"}, "peaks": [[54.591702, 105.0], [54.806801, 94.0], [57.033298, 95.0], [59.012501, 179.0], [73.027901, 114.0], [74.596001, 104.0], [75.007202, 200.0], [77.536499, 104.0], [85.028, 474.0], [89.023003, 133.0], [95.012497, 190.0], [99.008102, 107.0], [113.023201, 649.0], [123.7939, 100.0], [141.083496, 114.0], [153.472794, 111.0], [240.184998, 135.0], [298.144714, 127.0], [333.205688, 999.0], [346.239502, 155.0], [350.062012, 117.0], [454.027191, 124.0], [509.237305, 582.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 264.173 Da; putative annotation: N/A; putative formula: C9H24N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:5228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326131", "EXTRACTSCAN": "4592", "SCANS": "4592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074u-9600000000-a7b47086a6434e45e3d7"}, "peaks": [[57.033199, 118.0], [58.503799, 32.0], [59.012501, 666.0], [63.294399, 31.0], [68.749702, 37.0], [71.012497, 337.0], [72.991699, 607.0], [73.028099, 204.0], [75.007301, 78.0], [75.974297, 36.0], [81.069397, 55.0], [83.048599, 75.0], [85.028099, 646.0], [87.007301, 120.0], [89.023003, 293.0], [89.040703, 35.0], [92.546303, 36.0], [95.012497, 152.0], [99.0075, 143.0], [99.822899, 39.0], [101.023003, 249.0], [103.002403, 233.0], [113.023201, 999.0], [129.017899, 46.0], [129.977295, 41.0], [131.0336, 130.0], [133.013306, 109.0], [145.460999, 39.0], [157.014893, 44.0], [172.770706, 50.0], [175.024399, 96.0], [193.035004, 673.0], [242.996399, 39.0], [259.056793, 39.0], [281.177795, 62.0], [392.184204, 51.0], [457.208008, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 179.8567 Da; putative annotation: N/A; putative formula: CH-2N2O-1P2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.876000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12b-B-CC:scan:4939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326132", "EXTRACTSCAN": "4593", "SCANS": "4593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-5940000000-3884a233f342f3339985"}, "peaks": [[51.516701, 12.0], [57.033001, 46.0], [59.012299, 35.0], [71.012199, 37.0], [72.279503, 16.0], [72.991699, 35.0], [75.007004, 18.0], [78.903397, 13.0], [84.020103, 33.0], [85.028, 941.0], [87.007103, 19.0], [89.022797, 29.0], [92.110199, 27.0], [105.993896, 14.0], [111.007401, 738.0], [129.018295, 146.0], [133.013199, 48.0], [135.0439, 43.0], [147.028793, 48.0], [154.997406, 204.0], [173.008301, 292.0], [179.0345, 18.0], [191.018997, 412.0], [209.009094, 22.0], [209.0298, 999.0], [209.050293, 29.0], [255.995895, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 165.0397 Da; putative annotation: N/A; putative formula: C4H3N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-SA3-CC:scan:5819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326133", "EXTRACTSCAN": "4594", "SCANS": "4594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8930000000-a0576b39d5159b3b104d"}, "peaks": [[52.5411, 12.0], [55.0173, 20.0], [57.033001, 84.0], [59.012402, 34.0], [84.015602, 17.0], [84.020103, 29.0], [85.027901, 999.0], [86.031197, 332.0], [87.031998, 16.0], [91.555, 15.0], [92.110199, 26.0], [111.007301, 236.0], [112.010696, 161.0], [113.011703, 120.0], [114.015099, 35.0], [114.713501, 13.0], [117.018204, 18.0], [121.209297, 14.0], [121.4748, 16.0], [129.018204, 81.0], [130.0215, 24.0], [133.013397, 23.0], [147.028595, 57.0], [148.032104, 23.0], [151.599304, 14.0], [154.996597, 22.0], [156.001297, 25.0], [157.001694, 25.0], [163.038193, 16.0], [164.041901, 20.0], [173.007904, 35.0], [174.011703, 47.0], [175.012695, 41.0], [176.016403, 37.0], [177.366699, 14.0], [186.387802, 14.0], [191.018997, 224.0], [192.0224, 156.0], [193.022095, 34.0], [194.026993, 29.0], [194.051605, 15.0], [209.029495, 349.0], [210.033096, 267.0], [276.581787, 16.0], [346.424713, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 310.1009 Da; putative annotation: N/A; putative formula: C8H6N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "618.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0035_MX746106_negBA_32-032:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326134", "EXTRACTSCAN": "4595", "SCANS": "4595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0109003000-5decf26ac2e1482e71d8"}, "peaks": [[87.007698, 175.0], [119.033501, 61.0], [170.042099, 125.0], [170.053299, 24.0], [220.077805, 18.0], [290.083893, 72.0], [291.088715, 72.0], [308.096497, 999.0], [309.1008, 663.0], [574.2323, 44.0], [600.249878, 74.0], [601.24231, 45.0], [618.169983, 69.0], [618.251709, 284.0], [618.28363, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 132.038 Da; putative annotation: N/A; putative formula: C4H10N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0048_MX746106_negBA_24-024:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326135", "EXTRACTSCAN": "4596", "SCANS": "4596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-2902000000-e2586738d8ac12e997ac"}, "peaks": [[59.013599, 99.0], [61.986801, 32.0], [71.011803, 82.0], [72.9907, 84.0], [73.024498, 96.0], [85.026398, 71.0], [89.028397, 19.0], [95.012299, 25.0], [101.022797, 41.0], [101.026703, 20.0], [103.000702, 147.0], [103.010101, 31.0], [113.022598, 340.0], [131.031494, 164.0], [133.009506, 12.0], [157.015793, 84.0], [163.024704, 99.0], [175.030807, 80.0], [193.030502, 999.0], [325.064789, 557.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 239.0167 Da; putative annotation: N/A; putative formula: C12H7N3O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326136", "EXTRACTSCAN": "4597", "SCANS": "4597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090200000-c7fd2e4839b5317b5adb"}, "peaks": [[52.460602, 10.0], [57.572102, 11.0], [58.378101, 10.0], [59.014, 15.0], [72.993103, 11.0], [73.029404, 12.0], [80.965202, 11.0], [148.523605, 10.0], [152.639999, 13.0], [183.460495, 11.0], [202.078796, 999.0], [202.096207, 15.0], [203.082306, 154.0], [203.108795, 13.0], [261.111389, 12.0], [291.125305, 17.0], [397.077301, 15.0], [397.115295, 35.0], [406.168304, 11.0], [423.094299, 19.0], [441.06189, 27.0], [441.106415, 171.0], [441.139709, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 281.0276 Da; putative annotation: N/A; putative formula: C12H12NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326137", "EXTRACTSCAN": "4598", "SCANS": "4598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090400000-38a477bbc999f07fef19"}, "peaks": [[53.6796, 12.0], [59.014, 21.0], [60.774799, 11.0], [72.993103, 14.0], [85.118599, 12.0], [87.009003, 16.0], [90.429298, 11.0], [96.960297, 20.0], [97.687599, 10.0], [100.040901, 13.0], [113.024597, 14.0], [121.518799, 12.0], [171.134003, 12.0], [183.220596, 11.0], [199.383804, 11.0], [202.068604, 12.0], [202.078796, 999.0], [203.082397, 123.0], [227.1436, 13.0], [235.888596, 13.0], [240.555801, 12.0], [309.131287, 11.0], [377.127502, 18.0], [395.099609, 14.0], [395.137299, 31.0], [403.105194, 15.0], [421.116394, 25.0], [439.089294, 21.0], [439.122406, 49.0], [439.161102, 23.0], [465.066193, 14.0], [465.102386, 23.0], [483.078186, 60.0], [483.116486, 255.0], [483.154694, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of phloretin CollisionEnergy:102040 (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:21399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326138", "EXTRACTSCAN": "4599", "SCANS": "4599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-2950000000-6110d57b8aa1f744378c"}, "peaks": [[50.099602, 10.0], [57.033199, 14.0], [61.987, 79.0], [65.0019, 15.0], [67.483498, 13.0], [81.033096, 160.0], [83.012497, 38.0], [87.007301, 40.0], [92.499702, 11.0], [93.033203, 97.0], [94.502602, 12.0], [99.693802, 16.0], [107.012398, 16.0], [112.984497, 18.0], [117.502502, 13.0], [119.048897, 125.0], [121.143799, 12.0], [123.0438, 361.0], [123.052399, 26.0], [124.047699, 32.0], [125.0233, 95.0], [127.878502, 12.0], [135.043198, 17.0], [146.963699, 16.0], [149.023697, 18.0], [151.002701, 20.0], [154.995193, 24.0], [157.782593, 13.0], [164.925507, 14.0], [167.033997, 996.0], [168.037506, 73.0], [179.034195, 66.0], [188.957703, 13.0], [189.055206, 43.0], [204.956696, 46.0], [226.604904, 13.0], [232.677002, 13.0], [251.860901, 15.0], [273.077087, 999.0], [274.080292, 149.0], [358.053101, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00184 PE 38:6 (delta mass: 81.9972 Da; putative annotation: N/A; putative formula: C4H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "844.505000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:12503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326139", "EXTRACTSCAN": "4600", "SCANS": "4600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-1296000200-e91b2d7001122a522b48"}, "peaks": [[59.012402, 86.0], [61.986599, 23.0], [69.0327, 10.0], [71.972504, 10.0], [78.957497, 134.0], [96.967697, 15.0], [107.084801, 14.0], [117.068901, 11.0], [121.100304, 16.0], [121.998802, 19.0], [133.100403, 12.0], [135.115204, 13.0], [140.009903, 155.0], [149.130997, 13.0], [152.993607, 21.0], [163.146805, 10.0], [175.1474, 11.0], [177.162598, 22.0], [196.035904, 109.0], [229.194199, 68.0], [249.184402, 15.0], [255.231293, 999.0], [256.235413, 28.0], [279.230988, 33.0], [283.23941, 283.0], [284.245392, 15.0], [303.231903, 20.0], [304.235107, 13.0], [305.244507, 15.0], [306.251099, 11.0], [307.262512, 143.0], [327.230988, 749.0], [328.234711, 29.0], [434.263, 16.0], [452.274597, 95.0], [762.503113, 314.0], [763.505371, 21.0], [844.51178, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 284.0893 Da; putative annotation: N/A; putative formula: C13H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:11034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326140", "EXTRACTSCAN": "4601", "SCANS": "4601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08n9-9875000000-543252a66540fde69a51"}, "peaks": [[51.994999, 65.0], [54.320702, 57.0], [58.4174, 57.0], [59.013199, 59.0], [61.157501, 77.0], [61.2201, 86.0], [63.696602, 61.0], [64.0942, 62.0], [71.013397, 135.0], [78.954399, 87.0], [83.050003, 761.0], [86.394897, 73.0], [93.034401, 155.0], [93.553596, 71.0], [93.832497, 91.0], [112.985802, 115.0], [121.029602, 791.0], [123.029602, 80.0], [135.045197, 170.0], [148.686905, 83.0], [150.166504, 75.0], [169.014404, 169.0], [189.091995, 207.0], [205.086899, 999.0], [237.334396, 96.0], [237.434692, 81.0], [249.561096, 76.0], [275.926208, 81.0], [276.906799, 79.0], [280.653687, 82.0], [283.785797, 88.0], [311.128815, 880.0], [312.132385, 317.0], [575.16217, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 458.243 Da; putative annotation: N/A; putative formula: C26H30N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:13185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326141", "EXTRACTSCAN": "4602", "SCANS": "4602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-9520000000-a473bb51d8fb1adf8d62"}, "peaks": [[53.130001, 210.0], [56.581299, 205.0], [59.013, 613.0], [71.0131, 720.0], [74.695503, 244.0], [81.885902, 242.0], [82.156197, 217.0], [83.013199, 249.0], [87.597397, 232.0], [89.023903, 801.0], [91.9133, 940.0], [101.0243, 487.0], [112.985298, 329.0], [113.0242, 347.0], [166.649796, 303.0], [177.837997, 270.0], [179.055801, 497.0], [190.554504, 247.0], [193.916397, 302.0], [274.525085, 271.0], [277.21701, 999.0], [380.036285, 252.0], [450.877686, 272.0], [599.00061, 276.0], [631.644714, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 334.1258 Da; putative annotation: N/A; putative formula: C12H10N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:10249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326142", "EXTRACTSCAN": "4603", "SCANS": "4603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3759101000-093597efaa8fe21a839f"}, "peaks": [[52.3274, 69.0], [54.978901, 74.0], [59.458, 81.0], [59.990101, 76.0], [64.914902, 73.0], [65.361603, 65.0], [65.499001, 73.0], [83.049698, 180.0], [112.985397, 100.0], [121.029503, 144.0], [125.024498, 79.0], [127.076401, 324.0], [144.686707, 83.0], [169.014603, 149.0], [171.066101, 282.0], [183.008804, 90.0], [183.266296, 79.0], [205.087006, 343.0], [206.090195, 124.0], [207.441803, 87.0], [209.659393, 77.0], [223.652695, 74.0], [225.838593, 82.0], [235.802597, 95.0], [235.893707, 90.0], [300.99881, 105.0], [301.033203, 108.0], [327.12381, 999.0], [328.127991, 193.0], [340.756989, 85.0], [398.888611, 95.0], [450.406403, 90.0], [454.369995, 81.0], [462.312012, 84.0], [469.517914, 92.0], [550.298889, 96.0], [605.576172, 98.0], [655.566406, 89.0], [658.345276, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic Acid (delta mass: 484.0851 Da; putative annotation: N/A; putative formula: C26H20N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326143", "EXTRACTSCAN": "4604", "SCANS": "4604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1986000000-1ccbb1fbca5c969d1e42"}, "peaks": [[56.431702, 18.0], [64.121498, 21.0], [65.003197, 26.0], [80.193298, 20.0], [91.4617, 141.0], [95.014, 32.0], [103.5541, 20.0], [107.013901, 49.0], [117.034698, 64.0], [119.050301, 25.0], [123.008598, 54.0], [124.016899, 49.0], [125.024399, 171.0], [129.035294, 40.0], [131.0504, 29.0], [132.021805, 35.0], [133.029907, 73.0], [145.029694, 170.0], [147.045303, 45.0], [156.023804, 22.0], [159.046295, 27.0], [160.016296, 23.0], [161.025101, 58.0], [163.0401, 53.0], [169.014694, 123.0], [173.024506, 66.0], [175.0401, 63.0], [185.024796, 71.0], [188.189499, 22.0], [189.020203, 28.0], [191.035599, 44.0], [200.012207, 48.0], [201.019196, 99.0], [203.0354, 83.0], [213.019897, 31.0], [217.014297, 36.0], [229.014099, 128.0], [231.029999, 62.0], [249.041107, 291.0], [257.009186, 79.0], [258.017914, 40.0], [275.020294, 379.0], [283.994507, 52.0], [299.991608, 60.0], [300.99939, 999.0], [313.05719, 30.0], [553.04657, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ISOCITRIC ACID (delta mass: 162.0313 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-ACR24c:scan:9444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326144", "EXTRACTSCAN": "4605", "SCANS": "4605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-4867d4d538105023a449"}, "peaks": [[72.991501, 44.0], [73.028, 10.0], [83.012497, 12.0], [85.027802, 195.0], [99.006897, 10.0], [101.022598, 16.0], [111.007202, 999.0], [111.015297, 11.0], [117.017899, 26.0], [129.017899, 87.0], [135.043701, 41.0], [147.028305, 20.0], [154.997101, 188.0], [161.022797, 20.0], [171.101395, 85.0], [173.007904, 290.0], [179.034302, 39.0], [181.122406, 15.0], [191.018494, 244.0], [267.158997, 13.0], [353.025513, 17.0], [353.230499, 12.0], [353.270691, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 169.0818 Da; putative annotation: N/A; putative formula: C3H7N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326145", "EXTRACTSCAN": "4606", "SCANS": "4606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-fefe79063920654abf4b"}, "peaks": [[61.988998, 179.0], [101.0224, 58.0], [107.0383, 60.0], [113.035896, 131.0], [115.039597, 326.0], [119.0494, 32.0], [121.054497, 175.0], [122.062401, 353.0], [123.034401, 16.0], [135.036194, 17.0], [138.057205, 195.0], [150.054993, 999.0], [166.049805, 242.0], [168.065994, 801.0], [170.057999, 151.0], [219.076401, 300.0], [263.108002, 94.0], [337.21109, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 186.0291 Da; putative annotation: N/A; putative formula: C7H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:9406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326146", "EXTRACTSCAN": "4607", "SCANS": "4607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-4951000000-7624d52187d00ab4b058"}, "peaks": [[55.9697, 65.0], [62.211498, 74.0], [71.013298, 144.0], [74.176201, 76.0], [77.8451, 69.0], [79.594597, 77.0], [83.049698, 91.0], [84.660797, 89.0], [89.024002, 111.0], [89.358002, 81.0], [106.081497, 78.0], [108.7621, 74.0], [112.985497, 154.0], [114.115601, 75.0], [116.265198, 81.0], [125.024498, 152.0], [128.941299, 90.0], [166.137299, 77.0], [169.014206, 339.0], [189.091995, 625.0], [190.095001, 123.0], [295.133606, 999.0], [296.137512, 162.0], [300.99939, 151.0], [312.226501, 100.0], [321.001709, 89.0], [445.723297, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 81.5211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:3020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326147", "EXTRACTSCAN": "4608", "SCANS": "4608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4609000000-bf7cc071f73e037132a8"}, "peaks": [[59.012501, 249.0], [71.012398, 48.0], [78.957603, 29.0], [80.963501, 34.0], [89.022903, 155.0], [101.023102, 49.0], [113.022797, 35.0], [119.0336, 70.0], [131.0336, 17.0], [141.016098, 10.0], [143.033997, 33.0], [145.104904, 16.0], [149.044601, 11.0], [152.9944, 156.0], [153.091202, 14.0], [153.997894, 27.0], [161.044907, 55.0], [179.055695, 290.0], [242.175797, 15.0], [283.265289, 18.0], [284.267303, 50.0], [341.108307, 999.0], [363.091095, 42.0], [386.291687, 113.0], [422.223999, 26.0], [422.240509, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 81.6811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:3090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326148", "EXTRACTSCAN": "4609", "SCANS": "4609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4609000000-8e3b5b2343624b78f193"}, "peaks": [[59.012501, 266.0], [66.202698, 13.0], [71.012398, 41.0], [78.957603, 16.0], [80.963898, 32.0], [87.0075, 11.0], [89.022903, 144.0], [94.923698, 26.0], [101.023102, 52.0], [113.023399, 44.0], [116.9711, 13.0], [119.0336, 82.0], [131.0336, 16.0], [141.016205, 10.0], [143.034103, 38.0], [145.104797, 51.0], [149.044495, 13.0], [152.995193, 122.0], [153.998199, 23.0], [157.122696, 14.0], [161.044907, 68.0], [179.055801, 301.0], [242.175995, 32.0], [279.232391, 21.0], [283.265411, 24.0], [284.267212, 41.0], [341.108398, 999.0], [363.091705, 45.0], [386.291809, 109.0], [422.224091, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 243.5539 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000797:scan:3261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326149", "EXTRACTSCAN": "4610", "SCANS": "4610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-7619000000-78b8655defd71b55d844"}, "peaks": [[59.012501, 774.0], [71.012497, 53.0], [78.957603, 38.0], [80.9636, 78.0], [89.022903, 174.0], [94.923698, 10.0], [101.023102, 48.0], [113.022903, 37.0], [119.0336, 78.0], [143.033997, 60.0], [145.104904, 44.0], [149.044601, 20.0], [152.9944, 191.0], [153.091202, 49.0], [153.998001, 35.0], [157.121902, 11.0], [161.044998, 58.0], [179.055801, 281.0], [242.175995, 39.0], [282.252808, 25.0], [283.265411, 68.0], [284.267487, 150.0], [302.163208, 19.0], [341.108307, 999.0], [363.091492, 55.0], [386.291809, 235.0], [422.223999, 108.0], [422.302185, 22.0], [422.330994, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 90.0311 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:4970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326150", "EXTRACTSCAN": "4611", "SCANS": "4611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-7900000000-3ef86b4e492380d299b2"}, "peaks": [[44.9963, 18.0], [55.016201, 12.0], [59.013, 190.0], [69.030098, 29.0], [71.011597, 396.0], [73.0271, 391.0], [79.016701, 12.0], [81.031998, 43.0], [83.011101, 103.0], [85.028397, 12.0], [87.008301, 23.0], [89.0215, 786.0], [95.0131, 22.0], [97.026398, 418.0], [99.045502, 17.0], [101.021698, 999.0], [113.023102, 234.0], [115.037102, 129.0], [119.030899, 244.0], [125.023003, 94.0], [131.033401, 44.0], [143.033493, 239.0], [149.043594, 53.0], [161.044098, 651.0], [179.052597, 413.0], [221.063904, 121.0], [263.076202, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 398.1368 Da; putative annotation: N/A; putative formula: C17H19N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326151", "EXTRACTSCAN": "4612", "SCANS": "4612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9503000000-4bad8a92a3f6916ba65a"}, "peaks": [[51.6441, 71.0], [53.6423, 56.0], [59.012501, 527.0], [64.434998, 65.0], [69.468399, 236.0], [69.472397, 159.0], [71.012497, 728.0], [73.028099, 79.0], [85.028099, 468.0], [89.023102, 286.0], [93.655998, 61.0], [95.0121, 75.0], [96.776398, 121.0], [96.781998, 122.0], [97.8853, 70.0], [99.0075, 198.0], [101.023003, 322.0], [109.028297, 67.0], [113.023003, 341.0], [116.157799, 64.0], [118.672699, 56.0], [119.033302, 86.0], [134.035294, 66.0], [136.015106, 231.0], [143.033401, 156.0], [151.037903, 115.0], [161.044495, 408.0], [203.749893, 56.0], [252.407806, 68.0], [323.097687, 999.0], [340.137787, 69.0], [344.608795, 57.0], [415.139801, 115.0], [455.561493, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 328.169 Da; putative annotation: N/A; putative formula: C21H20N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8254:scan:489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326152", "EXTRACTSCAN": "4613", "SCANS": "4613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-1259000000-160ac4804b9efa9a10b1"}, "peaks": [[83.051102, 88.0], [93.037201, 46.0], [95.052902, 14.0], [165.637299, 14.0], [189.091797, 256.0], [221.1185, 513.0], [233.115997, 41.0], [295.135803, 35.0], [327.159302, 999.0], [328.154785, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 91.0341 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-1-E160_IR002__239:scan:2948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326153", "EXTRACTSCAN": "4614", "SCANS": "4614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9100000000-07409db75cee972497bd"}, "peaks": [[58.004398, 79.0], [58.036301, 11.0], [59.007401, 27.0], [59.012199, 999.0], [60.015499, 446.0], [71.012199, 585.0], [72.015602, 548.0], [72.9916, 44.0], [73.994904, 25.0], [85.028, 48.0], [86.031197, 110.0], [87.007103, 26.0], [88.010597, 22.0], [89.022797, 219.0], [90.0261, 207.0], [95.012398, 22.0], [96.015602, 63.0], [101.022903, 122.0], [102.026199, 136.0], [113.022903, 32.0], [114.026299, 108.0], [120.037102, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 452.3313 Da; putative annotation: N/A; putative formula: C29H45N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "758.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:4988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326154", "EXTRACTSCAN": "4615", "SCANS": "4615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0597100000-1b8232fc0656425d79ec"}, "peaks": [[70.912003, 34.0], [128.034195, 190.0], [143.045303, 282.0], [154.070007, 38.0], [160.005905, 69.0], [177.033203, 43.0], [179.046295, 63.0], [210.088806, 75.0], [249.657806, 33.0], [254.078003, 360.0], [258.577698, 33.0], [272.089813, 560.0], [288.065796, 165.0], [306.077606, 999.0], [371.332794, 33.0], [485.311188, 140.0], [607.965576, 43.0], [758.593811, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 181.0709 Da; putative annotation: N/A; putative formula: C5H7N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_22_EMR_04_8_MC_Hilic_neg-EMR_04_8_MC:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326155", "EXTRACTSCAN": "4616", "SCANS": "4616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0309440000-dbea68bc0fa6038eb1b1"}, "peaks": [[89.023697, 91.0], [101.025002, 13.0], [119.033997, 37.0], [125.030998, 14.0], [149.046494, 69.0], [163.039703, 32.0], [179.054001, 38.0], [179.061707, 58.0], [180.031403, 42.0], [180.064407, 134.0], [226.077698, 28.0], [265.149597, 10.0], [341.109192, 999.0], [408.069885, 13.0], [426.0625, 39.0], [468.032593, 68.0], [486.040497, 330.0], [504.046814, 84.0], [504.078491, 14.0], [522.154175, 57.0], [522.181824, 292.0], [522.229675, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 364.0782 Da; putative annotation: N/A; putative formula: C22H12N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:8207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326156", "EXTRACTSCAN": "4617", "SCANS": "4617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-1916000000-5adb22d44f29fabe538d"}, "peaks": [[57.033901, 40.0], [59.9702, 28.0], [60.556599, 19.0], [63.847099, 24.0], [77.4953, 23.0], [77.708603, 22.0], [99.473297, 23.0], [109.029701, 58.0], [115.210197, 27.0], [116.3284, 25.0], [121.029404, 147.0], [125.024902, 27.0], [135.865494, 25.0], [165.055603, 795.0], [165.062302, 42.0], [166.059006, 63.0], [169.014801, 39.0], [179.071304, 269.0], [180.075104, 28.0], [184.460007, 25.0], [205.758698, 28.0], [218.967102, 27.0], [223.097794, 66.0], [235.098206, 34.0], [246.091507, 28.0], [273.003815, 79.0], [303.261414, 26.0], [345.134308, 999.0], [346.137512, 175.0], [502.743286, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acerogenin G (delta mass: 18.0108 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G7:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326157", "EXTRACTSCAN": "4618", "SCANS": "4618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-0941000000-c8c8f22d434d23c160dd"}, "peaks": [[50.5704, 17.0], [59.0131, 40.0], [59.0644, 20.0], [64.0298, 19.0], [71.049797, 23.0], [85.7939, 21.0], [93.034401, 83.0], [99.081497, 26.0], [101.0606, 258.0], [107.050201, 91.0], [108.021599, 235.0], [112.691597, 24.0], [115.076599, 75.0], [121.065697, 43.0], [124.671799, 21.0], [125.097099, 207.0], [127.076202, 31.0], [129.0923, 110.0], [132.058594, 27.0], [145.086899, 167.0], [148.344803, 23.0], [149.060593, 123.0], [155.107697, 182.0], [157.0867, 47.0], [165.019302, 29.0], [171.103104, 29.0], [174.585602, 26.0], [181.5728, 23.0], [187.097595, 619.0], [191.107697, 471.0], [199.098694, 50.0], [207.101898, 210.0], [217.108307, 95.0], [286.688385, 23.0], [297.149506, 999.0], [315.104187, 99.0], [315.156586, 379.0], [315.219696, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 206.1311 Da; putative annotation: N/A; putative formula: C13H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002432:YW_20201206_266:scan:2049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326158", "EXTRACTSCAN": "4619", "SCANS": "4619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-194beddbf2a0000dc024"}, "peaks": [[71.013702, 278.0], [72.992897, 177.0], [73.029297, 38.0], [75.008598, 54.0], [83.013802, 16.0], [85.029297, 413.0], [87.008598, 50.0], [89.0243, 73.0], [95.013702, 155.0], [99.008598, 84.0], [101.024399, 29.0], [103.003601, 46.0], [111.008797, 14.0], [113.0243, 999.0], [115.003601, 46.0], [117.019302, 28.0], [129.019104, 28.0], [131.034897, 49.0], [133.014206, 81.0], [157.014297, 31.0], [159.117996, 140.0], [161.133499, 28.0], [175.024704, 221.0], [175.0327, 17.0], [193.035294, 336.0], [205.123398, 102.0], [380.975189, 12.0], [381.155396, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307065 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid (delta mass: 162.0478 Da; putative annotation: N/A; putative formula: C5H12N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Ga.ve._1-C,7_01_16789:scan:577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326159", "EXTRACTSCAN": "4620", "SCANS": "4620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-0790000000-6c8da5ed5593b3b5c13a"}, "peaks": [[45.739601, 36.0], [54.486301, 44.0], [84.930199, 41.0], [85.067299, 37.0], [91.276901, 33.0], [110.195099, 33.0], [121.031998, 45.0], [123.047096, 39.0], [133.058304, 33.0], [137.467102, 45.0], [137.866196, 34.0], [149.026001, 183.0], [151.032303, 46.0], [152.008301, 133.0], [163.039093, 150.0], [164.048096, 504.0], [165.048294, 53.0], [167.033401, 52.0], [177.082199, 47.0], [179.065598, 122.0], [180.039993, 45.0], [181.035599, 52.0], [191.098206, 39.0], [191.877701, 43.0], [193.021805, 168.0], [193.122498, 53.0], [194.085098, 45.0], [196.039902, 48.0], [199.111404, 98.0], [200.121506, 33.0], [207.052795, 55.0], [207.9422, 58.0], [208.037506, 999.0], [208.454407, 43.0], [209.046707, 73.0], [211.059097, 97.0], [211.111694, 38.0], [212.059906, 43.0], [213.108704, 54.0], [214.066803, 37.0], [223.059204, 663.0], [224.063293, 137.0], [225.066193, 45.0], [234.110596, 37.0], [237.054092, 34.0], [245.117706, 33.0], [263.021515, 41.0], [290.053894, 46.0], [292.165894, 42.0], [305.121613, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 24.995 Da; putative annotation: N/A; putative formula: C25H37N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix503_neg_CE15:scan:2970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326160", "EXTRACTSCAN": "4621", "SCANS": "4621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0900000000-63eb11c0c7866ec21f99"}, "peaks": [[70.029404, 13.0], [90.933403, 68.0], [104.018204, 11.0], [105.013603, 25.0], [119.050201, 12.0], [122.024597, 87.0], [123.032402, 10.0], [146.923599, 21.0], [148.040207, 16.0], [149.003403, 91.0], [149.048004, 168.0], [150.055893, 999.0], [175.050903, 27.0], [176.035202, 80.0], [192.992905, 13.0], [193.050995, 30.0], [193.0616, 596.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 364.1374 Da; putative annotation: N/A; putative formula: C18H25N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E10_5:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326161", "EXTRACTSCAN": "4622", "SCANS": "4622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7409000000-f2d5e1fb04d1928eed92"}, "peaks": [[51.897099, 14.0], [58.511398, 15.0], [59.012901, 303.0], [59.015701, 25.0], [71.012901, 142.0], [72.992401, 21.0], [85.029198, 32.0], [89.023903, 259.0], [91.890701, 26.0], [95.912102, 18.0], [101.0242, 97.0], [113.024498, 72.0], [115.426003, 17.0], [119.034599, 114.0], [121.2342, 18.0], [131.034897, 28.0], [143.035904, 32.0], [154.219498, 20.0], [161.045898, 27.0], [163.060806, 19.0], [176.702805, 21.0], [179.056396, 106.0], [343.124603, 999.0], [343.168213, 33.0], [428.160004, 19.0], [462.746887, 20.0], [533.121887, 20.0], [616.093811, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin E1 (delta mass: 100.0537 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326162", "EXTRACTSCAN": "4623", "SCANS": "4623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0259000000-f02274499bef1d05f99b"}, "peaks": [[80.916397, 17.0], [99.0448, 15.0], [109.065697, 19.0], [112.985703, 15.0], [113.097397, 64.0], [117.056099, 39.0], [121.029701, 31.0], [123.081802, 16.0], [137.097198, 43.0], [163.112396, 12.0], [177.128906, 19.0], [185.118607, 16.0], [191.144501, 55.0], [209.119003, 51.0], [219.175705, 49.0], [221.118393, 87.0], [223.133606, 40.0], [235.134506, 336.0], [273.2229, 265.0], [299.200195, 10.0], [316.992004, 12.0], [317.025909, 11.0], [317.213013, 999.0], [335.223694, 298.0], [417.264893, 26.0], [435.277008, 15.0], [453.242706, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 510.0431 Da; putative annotation: N/A; putative formula: C24H14O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-3_Neg_high:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326163", "EXTRACTSCAN": "4624", "SCANS": "4624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109200000-9a3220a1be78dfe8d513"}, "peaks": [[89.023399, 17.0], [89.023804, 15.0], [119.033302, 16.0], [119.033997, 17.0], [161.043793, 15.0], [161.044907, 14.0], [178.288605, 16.0], [178.289795, 30.0], [178.291107, 34.0], [178.292404, 24.0], [179.0513, 26.0], [179.052597, 53.0], [179.053894, 81.0], [179.055206, 80.0], [179.056503, 51.0], [179.0578, 23.0], [341.084015, 14.0], [341.087311, 23.0], [341.090698, 22.0], [341.094086, 56.0], [341.097504, 206.0], [341.100891, 518.0], [341.104309, 856.0], [341.107605, 999.0], [341.110992, 711.0], [341.11441, 387.0], [341.117798, 117.0], [341.121185, 30.0], [379.058502, 15.0], [379.0625, 17.0], [425.056305, 15.0], [425.061005, 30.0], [425.065704, 44.0], [425.070404, 39.0], [425.075104, 24.0], [470.993011, 23.0], [470.998505, 59.0], [471.003998, 98.0], [471.009399, 114.0], [471.014893, 81.0], [471.020386, 44.0], [471.998688, 49.0], [472.004211, 95.0], [472.009705, 139.0], [472.015198, 125.0], [472.020691, 78.0], [472.026215, 34.0], [568.973328, 21.0], [568.980591, 27.0], [568.987915, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7-Dimethyluric acid (delta mass: 329.9476 Da; putative annotation: N/A; putative formula: C7H2N6O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 30 eV:scan:924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326164", "EXTRACTSCAN": "4625", "SCANS": "4625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008a-0900000000-0d20657d24d2ce66703c"}, "peaks": [[69.034401, 19.0], [82.0289, 11.0], [94.003601, 31.0], [95.014198, 14.0], [96.045403, 34.0], [97.029099, 41.0], [98.030701, 12.0], [109.027496, 18.0], [110.033997, 20.0], [111.041496, 24.0], [121.999603, 73.0], [123.006203, 295.0], [124.008499, 16.0], [124.050797, 559.0], [125.0541, 29.0], [137.022003, 205.0], [138.024506, 23.0], [152.0457, 82.0], [154.049301, 276.0], [155.051407, 17.0], [160.842102, 15.0], [165.004593, 40.0], [169.073395, 29.0], [179.020401, 28.0], [180.027802, 999.0], [181.030594, 85.0], [182.047104, 11.0], [195.051102, 587.0], [196.053604, 53.0], [197.068405, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Bis(3-methoxyphenyl)-1H-pyrazole (delta mass: 15.0211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326165", "EXTRACTSCAN": "4626", "SCANS": "4626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-0090000000-e78ba3260ce784f98c72"}, "peaks": [[59.012402, 12.0], [91.905197, 10.0], [147.007401, 29.0], [175.002701, 11.0], [198.494095, 11.0], [200.960403, 10.0], [236.0923, 77.0], [264.088013, 910.0], [279.111389, 999.0], [280.059998, 21.0], [294.135101, 593.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 161.0481 Da; putative annotation: N/A; putative formula: C9H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:2369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326166", "EXTRACTSCAN": "4627", "SCANS": "4627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-d5493ed3233908a1df1f"}, "peaks": [[57.034199, 108.0], [59.013199, 119.0], [59.013401, 154.0], [59.013699, 120.0], [71.012802, 160.0], [71.0131, 437.0], [71.013298, 752.0], [71.013603, 999.0], [71.013901, 800.0], [71.014198, 468.0], [71.014503, 149.0], [72.992203, 273.0], [72.9925, 555.0], [72.992798, 857.0], [72.993103, 875.0], [72.993401, 565.0], [72.993698, 268.0], [79.9571, 111.0], [79.957397, 120.0], [85.028702, 291.0], [85.029099, 550.0], [85.029503, 805.0], [85.0298, 739.0], [85.030197, 455.0], [85.030602, 192.0], [87.008598, 117.0], [87.009003, 134.0], [95.013702, 159.0], [95.014099, 173.0], [95.014503, 117.0], [113.023201, 122.0], [113.023804, 237.0], [113.024399, 351.0], [113.024902, 323.0], [113.025497, 200.0], [116.0495, 133.0], [116.050102, 232.0], [116.050697, 311.0], [116.0513, 251.0], [116.051903, 147.0], [147.031906, 161.0], [147.032806, 209.0], [147.0336, 161.0], [160.038605, 237.0], [160.039505, 429.0], [160.040497, 593.0], [160.041397, 500.0], [160.042404, 301.0], [160.043396, 117.0], [162.056198, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 336.0542 Da; putative annotation: N/A; putative formula: C14H8N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP1009_3_Neg_RP:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326167", "EXTRACTSCAN": "4628", "SCANS": "4628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9600000000-161036b16b68a3153f6e"}, "peaks": [[51.4347, 29.0], [51.937199, 30.0], [57.034401, 428.0], [59.013599, 149.0], [59.884602, 40.0], [67.018799, 72.0], [78.323502, 35.0], [78.628304, 40.0], [78.959396, 40.0], [85.0299, 260.0], [86.0252, 55.0], [87.009102, 999.0], [89.024696, 44.0], [111.008698, 814.0], [114.951698, 246.0], [116.152603, 41.0], [127.001404, 40.0], [129.019699, 45.0], [136.485596, 44.0], [191.019806, 321.0], [211.277298, 39.0], [235.817093, 44.0], [246.259293, 42.0], [305.811707, 41.0], [362.815186, 48.0], [383.235291, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 689.5499 Da; putative annotation: N/A; putative formula: C44H71N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.574000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_H7:scan:1646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326168", "EXTRACTSCAN": "4629", "SCANS": "4629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9321000100-5a7faa5030016cc87add"}, "peaks": [[55.018902, 13.0], [58.005798, 40.0], [59.013699, 999.0], [71.013901, 586.0], [72.045403, 32.0], [72.993401, 52.0], [73.029701, 15.0], [78.959198, 45.0], [83.013802, 14.0], [85.029503, 86.0], [87.008904, 34.0], [89.024498, 497.0], [95.014099, 38.0], [101.024498, 342.0], [113.024597, 192.0], [119.035202, 208.0], [131.035202, 29.0], [143.0354, 56.0], [161.046204, 39.0], [179.056595, 153.0], [223.207108, 12.0], [225.2229, 218.0], [253.217499, 42.0], [255.233093, 168.0], [271.228912, 108.0], [296.261414, 13.0], [303.233795, 31.0], [326.270813, 461.0], [552.497986, 11.0], [570.51123, 32.0], [718.541992, 24.0], [732.567322, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 39.1105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep2:scan:2960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326169", "EXTRACTSCAN": "4630", "SCANS": "4630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0900000000-1daa41e221ed3320c243"}, "peaks": [[149.043106, 540.0], [152.069397, 216.0], [179.142502, 432.0], [181.160095, 999.0], [183.181595, 243.0], [184.660507, 216.0], [188.0448, 972.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 244.8339 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000787:scan:3166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326170", "EXTRACTSCAN": "4631", "SCANS": "4631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9707300000-41754023cff1762a4dd2"}, "peaks": [[59.012402, 999.0], [71.012299, 73.0], [78.957603, 26.0], [80.963898, 27.0], [82.959396, 29.0], [87.007401, 11.0], [89.022797, 206.0], [89.025703, 11.0], [94.923599, 33.0], [97.714897, 12.0], [101.023003, 68.0], [113.023201, 42.0], [116.971001, 64.0], [118.968201, 13.0], [119.033501, 90.0], [131.033493, 13.0], [141.016098, 14.0], [143.033997, 42.0], [145.104706, 425.0], [145.110504, 11.0], [146.108002, 26.0], [149.044495, 15.0], [152.994293, 71.0], [153.998093, 12.0], [154.998993, 24.0], [161.044403, 62.0], [179.055695, 266.0], [243.179794, 14.0], [279.231903, 52.0], [283.265106, 77.0], [284.267212, 11.0], [303.231995, 10.0], [341.108185, 743.0], [341.203705, 25.0], [341.22171, 76.0], [342.111298, 216.0], [363.091003, 33.0], [365.236298, 14.0], [386.291412, 56.0], [387.294098, 67.0], [423.221313, 14.0], [423.241913, 28.0], [423.279114, 44.0], [423.291504, 43.0], [423.324585, 14.0], [423.349304, 36.0], [423.386505, 77.0], [423.419586, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 329.0043 Da; putative annotation: N/A; putative formula: C13H7N5O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_20NEG:scan:4717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326171", "EXTRACTSCAN": "4632", "SCANS": "4632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3920000000-21db9de5027f5760bd7e"}, "peaks": [[53.066898, 11.0], [53.709301, 12.0], [53.7108, 10.0], [56.593601, 11.0], [69.068001, 12.0], [69.632896, 11.0], [71.014099, 31.0], [72.9935, 26.0], [73.0298, 36.0], [84.940498, 12.0], [85.030197, 311.0], [89.025002, 23.0], [95.014702, 130.0], [99.009102, 18.0], [101.025101, 33.0], [102.389397, 11.0], [103.004303, 19.0], [113.025398, 999.0], [114.028603, 25.0], [114.074898, 11.0], [129.020493, 13.0], [131.036102, 79.0], [133.015396, 23.0], [136.589493, 11.0], [157.015106, 12.0], [157.153305, 13.0], [170.3853, 11.0], [173.477402, 23.0], [175.026505, 297.0], [177.042099, 24.0], [193.037399, 204.0], [195.052994, 92.0], [196.547195, 15.0], [208.042206, 17.0], [210.057907, 46.0], [239.294098, 11.0], [246.016495, 25.0], [246.034805, 38.0], [248.032394, 31.0], [282.012085, 45.0], [283.991302, 20.0], [284.009186, 397.0], [327.981415, 16.0], [328.0, 99.0], [465.159698, 13.0], [504.035004, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 315.025 Da; putative annotation: N/A; putative formula: C13H9N5OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_20NEG:scan:5131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326172", "EXTRACTSCAN": "4633", "SCANS": "4633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-3920000000-4cb96ec3004fb36de2e3"}, "peaks": [[56.034599, 19.0], [58.061798, 20.0], [58.665699, 19.0], [58.7976, 17.0], [67.7229, 23.0], [71.014198, 48.0], [72.9935, 58.0], [73.0298, 29.0], [74.6175, 19.0], [75.009102, 80.0], [85.030197, 376.0], [87.009399, 36.0], [91.403198, 19.0], [95.014702, 131.0], [99.009499, 34.0], [101.0252, 38.0], [103.004402, 30.0], [113.025398, 999.0], [114.028503, 59.0], [126.279099, 22.0], [129.020203, 50.0], [131.035995, 68.0], [133.015305, 34.0], [173.661896, 22.0], [175.026398, 237.0], [177.031097, 25.0], [177.041794, 107.0], [193.037292, 192.0], [194.062607, 35.0], [195.052902, 587.0], [226.589401, 18.0], [232.037094, 92.0], [250.3797, 23.0], [268.014008, 266.0], [270.011108, 205.0], [294.342896, 22.0], [312.005188, 104.0], [314.001709, 97.0], [315.21579, 22.0], [372.56781, 21.0], [490.053711, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 463.1056 Da; putative annotation: N/A; putative formula: C28H17NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326173", "EXTRACTSCAN": "4634", "SCANS": "4634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9605000000-b194ad428ea7d3abcedf"}, "peaks": [[57.974701, 75.0], [59.010601, 18.0], [59.013, 283.0], [62.5387, 17.0], [63.640598, 20.0], [71.0131, 211.0], [72.992401, 267.0], [73.028801, 115.0], [75.008003, 90.0], [79.956802, 74.0], [85.028999, 256.0], [85.409798, 19.0], [87.008301, 118.0], [89.024002, 95.0], [92.050102, 19.0], [92.080498, 46.0], [92.086601, 76.0], [95.013298, 39.0], [96.959503, 75.0], [97.891296, 19.0], [99.008499, 35.0], [99.857597, 22.0], [101.0242, 45.0], [103.003601, 101.0], [105.678596, 17.0], [111.008598, 32.0], [113.024399, 348.0], [115.0037, 29.0], [124.007599, 27.0], [131.035294, 82.0], [132.045197, 33.0], [146.024506, 26.0], [147.032806, 30.0], [148.040695, 128.0], [160.040298, 120.0], [172.721207, 21.0], [174.056198, 33.0], [175.024704, 38.0], [193.035202, 332.0], [212.947098, 20.0], [219.050095, 24.0], [227.996506, 22.0], [262.187805, 19.0], [300.344299, 22.0], [324.07251, 999.0], [325.075592, 140.0], [333.236115, 18.0], [378.079712, 24.0], [467.375397, 20.0], [487.453003, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Ser (delta mass: 173.977 Da; putative annotation: N/A; putative formula: CH-2N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:1802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326174", "EXTRACTSCAN": "4635", "SCANS": "4635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0391000000-dac1675282db1e9f02b0"}, "peaks": [[130.086594, 24.0], [143.118393, 43.0], [155.118698, 21.0], [169.097305, 44.0], [187.109406, 296.0], [215.1017, 13.0], [217.120499, 999.0], [294.884094, 17.0], [336.845795, 20.0], [354.855194, 109.0], [391.103302, 36.0], [391.167694, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 188.0682 Da; putative annotation: N/A; putative formula: C8H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326175", "EXTRACTSCAN": "4636", "SCANS": "4636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-0915000000-3d2057bb857366f087da"}, "peaks": [[108.021698, 423.0], [108.026199, 10.0], [108.028297, 12.0], [109.029503, 186.0], [113.024498, 11.0], [123.045197, 12.0], [125.060898, 127.0], [147.920303, 17.0], [147.929596, 11.0], [151.039993, 13.0], [152.011597, 626.0], [152.018997, 13.0], [153.019394, 207.0], [163.0401, 19.0], [165.019302, 18.0], [187.061295, 98.0], [202.078796, 163.0], [202.095795, 41.0], [202.100601, 24.0], [315.072205, 999.0], [315.091705, 14.0], [457.191986, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Phe (delta mass: 82.0035 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:5-2:scan:753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326176", "EXTRACTSCAN": "4637", "SCANS": "4637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2509000000-9a943f5ef2040196fdb1"}, "peaks": [[71.0252, 235.0], [80.916901, 65.0], [91.055496, 46.0], [146.061707, 47.0], [147.045303, 182.0], [163.088196, 80.0], [164.072098, 172.0], [175.087906, 215.0], [250.1241, 31.0], [311.138489, 999.0], [325.185303, 35.0], [393.138794, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Ketopimelic acid (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20_DHA_ester_V70_F2:scan:245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326177", "EXTRACTSCAN": "4638", "SCANS": "4638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-4900000000-11c8463b583b4324b719"}, "peaks": [[43.731899, 113.0], [44.068901, 98.0], [47.985199, 118.0], [50.294102, 103.0], [54.634899, 108.0], [55.668201, 156.0], [55.950401, 103.0], [57.049599, 112.0], [59.013699, 333.0], [63.586498, 104.0], [81.972702, 125.0], [83.050003, 235.0], [85.065697, 525.0], [85.4002, 106.0], [99.542603, 126.0], [111.041801, 100.0], [111.044899, 999.0], [113.0242, 203.0], [113.351303, 147.0], [124.489502, 121.0], [127.039803, 126.0], [129.055496, 993.0], [132.459198, 122.0], [137.024307, 344.0], [152.822906, 127.0], [153.307495, 107.0], [155.034805, 360.0], [162.396805, 113.0], [173.045395, 497.0], [176.907303, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU034251 MK-274|3-[5'-Fluoro-2'-(2,2,3,3,3-pentafluoropropoxy)biphenyl-3-yl]-1H-1,2,4-triazole-5-carboxamide|3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (delta mass: 203.9606 Da; putative annotation: N/A; putative formula: C4H4N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix499_neg_CE30:scan:4396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326178", "EXTRACTSCAN": "4639", "SCANS": "4639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0003900000-84420c38fb79a087cdd4"}, "peaks": [[112.985397, 37.0], [326.053894, 49.0], [346.060211, 152.0], [366.066711, 138.0], [386.072693, 25.0], [389.065887, 91.0], [409.072205, 291.0], [429.078308, 999.0], [519.04657, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU035954 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 394.0327 Da; putative annotation: N/A; putative formula: C13H18N2O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:5508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326179", "EXTRACTSCAN": "4640", "SCANS": "4640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-1910000000-7bbc830125073d6f2a85"}, "peaks": [[50.840302, 56.0], [58.656799, 48.0], [60.9594, 56.0], [70.020897, 50.0], [87.0924, 61.0], [92.0504, 109.0], [98.750198, 49.0], [128.695602, 60.0], [174.014206, 293.0], [179.086304, 128.0], [180.081802, 332.0], [192.082199, 336.0], [194.097305, 169.0], [196.113098, 999.0], [200.498901, 57.0], [207.481796, 155.0], [207.494202, 167.0], [214.898102, 50.0], [301.589203, 90.0], [561.610229, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 506.1656 Da; putative annotation: N/A; putative formula: C15H26N10O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098400_n:scan:809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326180", "EXTRACTSCAN": "4641", "SCANS": "4641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7900001000-c5384caa62e6f396a585"}, "peaks": [[55.832901, 189.0], [59.012299, 631.0], [71.012299, 540.0], [85.5877, 201.0], [86.460197, 211.0], [89.022797, 999.0], [99.3517, 215.0], [101.022903, 378.0], [113.023102, 420.0], [119.033699, 230.0], [125.0233, 562.0], [125.039703, 260.0], [125.304901, 208.0], [127.932297, 225.0], [131.034302, 244.0], [137.023499, 274.0], [154.322205, 272.0], [161.046295, 225.0], [190.941101, 236.0], [194.308701, 225.0], [229.084503, 241.0], [470.045898, 268.0], [500.984589, 273.0], [637.528625, 300.0], [639.207825, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326181", "EXTRACTSCAN": "4642", "SCANS": "4642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9240000000-7436cec0b0ee7af465fa"}, "peaks": [[59.012501, 999.0], [61.106899, 73.0], [61.241798, 66.0], [71.012398, 571.0], [71.083702, 92.0], [79.956001, 580.0], [80.963799, 525.0], [81.308197, 61.0], [85.027702, 79.0], [87.0075, 343.0], [89.023003, 301.0], [96.958702, 99.0], [101.023201, 223.0], [105.601196, 72.0], [108.608398, 82.0], [113.022697, 172.0], [119.033501, 164.0], [143.070206, 95.0], [187.060196, 94.0], [207.031693, 265.0], [267.0177, 677.0], [267.051788, 434.0], [267.072388, 700.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 161.0196 Da; putative annotation: N/A; putative formula: C3H7N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326182", "EXTRACTSCAN": "4643", "SCANS": "4643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0901000000-129d6669a3d6f01396ac"}, "peaks": [[71.012604, 15.0], [93.033302, 76.0], [111.043999, 20.0], [133.028397, 35.0], [135.044006, 316.0], [137.023193, 45.0], [155.033905, 53.0], [161.023499, 32.0], [173.044601, 999.0], [177.0186, 18.0], [179.034103, 687.0], [191.055298, 327.0], [203.034393, 17.0], [351.071899, 11.0], [353.087708, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 195.8473 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.898000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326183", "EXTRACTSCAN": "4644", "SCANS": "4644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-6900000000-7c979518db955846f332"}, "peaks": [[59.017101, 23.0], [71.015099, 56.0], [75.010902, 83.0], [78.960503, 283.0], [96.969498, 999.0], [99.011101, 88.0], [111.007103, 47.0], [129.016495, 159.0], [132.028397, 34.0], [139.050201, 17.0], [158.927002, 19.0], [159.028702, 75.0], [176.934402, 628.0], [177.044693, 59.0], [191.019196, 20.0], [194.943298, 289.0], [195.048203, 834.0], [241.001694, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 416.1547 Da; putative annotation: N/A; putative formula: C16H24N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326184", "EXTRACTSCAN": "4645", "SCANS": "4645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0209500000-a19f1c4b96990583a3a5"}, "peaks": [[71.014397, 13.0], [89.025597, 41.0], [119.034897, 42.0], [131.034607, 12.0], [143.035004, 19.0], [149.046005, 12.0], [161.046799, 30.0], [179.055206, 203.0], [235.084396, 19.0], [253.090103, 13.0], [340.024292, 11.0], [341.109802, 999.0], [341.191711, 13.0], [342.113708, 47.0], [415.146698, 620.0], [416.150208, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:13657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326185", "EXTRACTSCAN": "4646", "SCANS": "4646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0119000000-3658c51d886c040daff2"}, "peaks": [[125.099297, 11.0], [127.113403, 16.0], [139.113602, 15.0], [155.106796, 15.0], [165.091705, 14.0], [171.103195, 103.0], [201.115799, 136.0], [275.200806, 22.0], [293.213806, 51.0], [311.229187, 41.0], [327.228912, 14.0], [328.1828, 18.0], [329.237, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 470.339 Da; putative annotation: N/A; putative formula: C30H46O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326186", "EXTRACTSCAN": "4647", "SCANS": "4647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rj-9400002000-d9768a3d196013c3c0f6"}, "peaks": [[55.017502, 51.0], [57.030998, 15.0], [57.033298, 168.0], [59.012299, 88.0], [70.032303, 20.0], [71.012398, 176.0], [71.709, 36.0], [72.9916, 110.0], [74.993202, 17.0], [75.007301, 908.0], [76.456703, 20.0], [82.911201, 19.0], [83.012001, 27.0], [85.028099, 999.0], [87.007202, 77.0], [89.022697, 27.0], [95.012497, 135.0], [99.007301, 118.0], [112.015198, 54.0], [113.023003, 694.0], [115.002098, 35.0], [116.010101, 175.0], [117.017998, 59.0], [129.017807, 63.0], [135.043594, 143.0], [157.013107, 67.0], [161.0233, 45.0], [175.023804, 59.0], [179.034698, 26.0], [237.059402, 23.0], [326.976013, 19.0], [327.352295, 18.0], [402.136597, 20.0], [469.332214, 257.0], [523.341614, 53.0], [541.351013, 27.0], [583.362183, 61.0], [584.369324, 22.0], [588.093018, 29.0], [645.363708, 814.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 428.1101 Da; putative annotation: N/A; putative formula: C14H24N2O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326187", "EXTRACTSCAN": "4648", "SCANS": "4648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-6bb75bd5449497d42120"}, "peaks": [[133.028198, 19.0], [134.035904, 20.0], [135.0439, 12.0], [137.023193, 40.0], [161.023193, 61.0], [178.026306, 20.0], [189.054703, 14.0], [193.049698, 999.0], [194.053101, 19.0], [203.033707, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 114.0687 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_38NEG:scan:4283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326188", "EXTRACTSCAN": "4649", "SCANS": "4649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i3-2943100000-b73a81694d9daf258ead"}, "peaks": [[51.1604, 33.0], [58.721001, 29.0], [67.675499, 34.0], [68.347099, 31.0], [68.447197, 35.0], [72.244102, 35.0], [74.024696, 134.0], [74.349098, 35.0], [76.565201, 35.0], [84.419701, 36.0], [86.024803, 77.0], [92.267799, 32.0], [99.056602, 181.0], [101.072502, 35.0], [124.182503, 41.0], [127.051598, 46.0], [128.030899, 53.0], [128.035797, 586.0], [135.056503, 65.0], [141.0672, 57.0], [143.040604, 66.0], [143.046707, 999.0], [145.062393, 71.0], [146.046295, 99.0], [153.067307, 62.0], [160.007706, 167.0], [166.098801, 57.0], [167.046799, 38.0], [167.082993, 70.0], [173.476196, 40.0], [177.034195, 94.0], [179.046997, 282.0], [192.350006, 34.0], [197.057495, 36.0], [210.089294, 276.0], [224.377197, 37.0], [254.079498, 375.0], [272.089996, 491.0], [288.067413, 160.0], [306.077911, 924.0], [381.013, 36.0], [388.956604, 35.0], [397.989197, 36.0], [420.14679, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 246.1273 Da; putative annotation: N/A; putative formula: C16H14N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326189", "EXTRACTSCAN": "4650", "SCANS": "4650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5490000000-9a8c1e8aeed111d39a28"}, "peaks": [[59.014198, 501.0], [71.014297, 253.0], [85.228401, 67.0], [89.024597, 396.0], [101.025497, 207.0], [113.024101, 139.0], [119.036102, 195.0], [175.000198, 82.0], [186.106598, 204.0], [201.1297, 999.0], [201.173492, 93.0], [216.322403, 65.0], [216.602798, 59.0], [245.118607, 455.0], [263.093201, 179.0], [339.044006, 90.0], [382.085388, 67.0], [425.1763, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 46.1355 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_20LM_BESC-258-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run42:scan:2285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326190", "EXTRACTSCAN": "4651", "SCANS": "4651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0800190000-ebadca84de0edd304dbf"}, "peaks": [[83.050201, 50.0], [109.029503, 34.0], [111.045197, 88.0], [121.029503, 497.0], [121.034698, 14.0], [121.0373, 12.0], [123.045197, 70.0], [137.024399, 133.0], [155.035004, 143.0], [267.160309, 13.0], [277.129303, 20.0], [405.119202, 113.0], [421.114197, 19.0], [527.155579, 999.0], [527.195374, 12.0], [527.285522, 35.0], [573.161377, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 404.2562 Da; putative annotation: N/A; putative formula: C24H36O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:3918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326191", "EXTRACTSCAN": "4652", "SCANS": "4652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6501900000-df492bfeefaa1875ffcb"}, "peaks": [[59.013901, 263.0], [60.334702, 57.0], [71.013901, 156.0], [89.024399, 223.0], [90.644699, 55.0], [101.024597, 123.0], [103.597, 49.0], [111.573898, 59.0], [113.024597, 88.0], [119.035301, 127.0], [174.956406, 212.0], [339.777893, 64.0], [341.245605, 86.0], [359.258087, 66.0], [400.252594, 60.0], [403.248688, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 158.0214 Da; putative annotation: N/A; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:3831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326192", "EXTRACTSCAN": "4653", "SCANS": "4653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7924000000-1cae1131e891d9b2f151"}, "peaks": [[57.034, 26.0], [57.699402, 24.0], [59.013199, 694.0], [62.214199, 21.0], [71.013397, 314.0], [72.992599, 38.0], [73.0289, 31.0], [81.114098, 25.0], [83.013603, 37.0], [85.029099, 289.0], [87.008598, 41.0], [89.0243, 259.0], [94.129601, 28.0], [96.336403, 28.0], [101.024498, 232.0], [110.649803, 26.0], [113.0242, 225.0], [115.003799, 211.0], [119.034798, 135.0], [127.003403, 61.0], [131.034897, 57.0], [143.0345, 36.0], [157.062103, 32.0], [159.029999, 46.0], [159.763397, 30.0], [161.0457, 165.0], [175.024796, 999.0], [175.038498, 39.0], [191.056, 42.0], [193.051102, 49.0], [210.004105, 26.0], [210.599503, 28.0], [256.822601, 27.0], [277.128693, 427.0], [289.056488, 32.0], [295.874115, 30.0], [337.079315, 370.0], [337.150208, 699.0], [337.183502, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 325.2624 Da; putative annotation: N/A; putative formula: C20H31N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096989_n:scan:1976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326193", "EXTRACTSCAN": "4654", "SCANS": "4654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9524000000-29a29d89e3d1b3bc7bff"}, "peaks": [[54.8521, 93.0], [55.621201, 84.0], [59.012402, 999.0], [71.012398, 564.0], [89.023003, 711.0], [91.906197, 202.0], [101.023003, 461.0], [113.023003, 218.0], [119.033798, 477.0], [122.232201, 105.0], [132.765396, 105.0], [194.206299, 124.0], [198.839996, 127.0], [210.231598, 188.0], [237.222198, 298.0], [279.233887, 171.0], [280.265411, 132.0], [324.25531, 814.0], [334.208191, 140.0], [351.9422, 130.0], [364.651001, 148.0], [476.327606, 138.0], [504.31369, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 2.0787 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C3:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326194", "EXTRACTSCAN": "4655", "SCANS": "4655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kv0-5900000000-6d030b6beb110d6e1926"}, "peaks": [[53.996799, 135.0], [56.8335, 154.0], [57.4953, 125.0], [59.013199, 638.0], [59.526798, 126.0], [71.013397, 612.0], [73.029297, 162.0], [82.013496, 171.0], [85.403603, 180.0], [89.0243, 740.0], [101.024399, 575.0], [107.6054, 138.0], [109.029503, 274.0], [113.024498, 204.0], [117.444, 155.0], [123.045197, 164.0], [125.609703, 162.0], [136.054199, 159.0], [137.097504, 237.0], [151.003601, 371.0], [161.045197, 200.0], [166.027496, 999.0], [181.051697, 527.0], [181.072296, 719.0], [181.086807, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 72.02 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_18:scan:758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326195", "EXTRACTSCAN": "4656", "SCANS": "4656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-18db9d9b0f82488aa938"}, "peaks": [[57.0331, 21.0], [58.004398, 22.0], [59.012402, 999.0], [61.986801, 219.0], [71.012398, 439.0], [72.9916, 28.0], [73.195702, 28.0], [85.028, 34.0], [89.022797, 115.0], [118.991302, 148.0], [119.049301, 44.0], [135.044296, 103.0], [136.388, 23.0], [149.270004, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 402.168 Da; putative annotation: 6,7-Bis(hydroxymethyl)-1-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2,3-diol; putative formula: C22H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326196", "EXTRACTSCAN": "4657", "SCANS": "4657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-8612910000-72ae848f02117a01f1ff"}, "peaks": [[59.012798, 535.0], [65.078499, 112.0], [66.564201, 99.0], [66.952103, 100.0], [71.012802, 257.0], [89.023598, 303.0], [92.2043, 101.0], [101.023499, 191.0], [108.799202, 107.0], [113.023102, 169.0], [119.033699, 137.0], [136.353394, 108.0], [153.054901, 292.0], [160.695007, 111.0], [221.647507, 104.0], [233.081299, 190.0], [339.192291, 105.0], [373.129089, 135.0], [374.438202, 105.0], [386.139587, 133.0], [401.155701, 121.0], [404.145813, 404.0], [405.153687, 114.0], [419.171112, 999.0], [581.221497, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 178.0478 Da; putative annotation: D-Gluconic acid; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_B:scan:585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326197", "EXTRACTSCAN": "4658", "SCANS": "4658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-b9976b354449fbac10f6"}, "peaks": [[57.0331, 44.0], [59.012299, 20.0], [71.012398, 24.0], [85.028, 60.0], [89.023102, 13.0], [99.007301, 173.0], [129.018097, 999.0], [130.021301, 21.0], [159.0289, 98.0], [177.039597, 398.0], [178.043304, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 324.1057 Da; putative annotation: Sucrose; LC-tDDA; CE20; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326198", "EXTRACTSCAN": "4659", "SCANS": "4659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9800000000-8913172b7ee5fd2ece27"}, "peaks": [[59.0173, 516.0], [71.017502, 464.0], [73.030998, 244.0], [83.012299, 74.0], [87.010803, 552.0], [89.025299, 999.0], [89.0457, 116.0], [101.023697, 328.0], [101.032997, 123.0], [113.0243, 282.0], [119.0317, 89.0], [125.021202, 137.0], [131.036407, 794.0], [149.042999, 746.0], [179.050598, 109.0], [191.059204, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 128.0838 Da; putative annotation: 2-(3-Methylbutoxy)acetic acid; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:2808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326199", "EXTRACTSCAN": "4660", "SCANS": "4660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-7901000000-dc55e78d5e73d8f1f718"}, "peaks": [[55.017601, 13.0], [58.004902, 17.0], [58.028599, 16.0], [59.0126, 447.0], [71.012604, 247.0], [72.991898, 37.0], [73.028198, 28.0], [74.023499, 46.0], [83.012398, 22.0], [85.028297, 57.0], [87.007301, 22.0], [88.039299, 13.0], [89.023201, 402.0], [89.0289, 12.0], [91.800697, 18.0], [95.012497, 16.0], [98.023598, 34.0], [99.007698, 10.0], [99.080299, 198.0], [99.0868, 12.0], [101.0233, 253.0], [109.015701, 75.0], [113.0233, 119.0], [115.075104, 10.0], [115.086403, 25.0], [116.070396, 19.0], [119.033897, 160.0], [127.0755, 43.0], [129.091003, 32.0], [129.102295, 25.0], [141.091095, 30.0], [145.086105, 999.0], [147.044006, 21.0], [160.076096, 25.0], [164.070999, 25.0], [173.092407, 31.0], [179.055893, 14.0], [180.066406, 13.0], [187.097504, 18.0], [200.071198, 11.0], [235.144501, 13.0], [244.061096, 14.0], [263.102112, 15.0], [307.139801, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 208.0586 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C3_Mango_Mango1:scan:58", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326200", "EXTRACTSCAN": "4661", "SCANS": "4661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9750000000-81eb6a94b8fa1d7e6e00"}, "peaks": [[57.033901, 24.0], [59.013302, 316.0], [69.034203, 20.0], [71.0131, 351.0], [72.992599, 60.0], [73.029297, 239.0], [75.008499, 129.0], [81.034302, 13.0], [83.013603, 55.0], [85.0289, 187.0], [87.0084, 39.0], [89.0243, 306.0], [95.013496, 34.0], [97.029503, 106.0], [99.008499, 26.0], [101.024498, 459.0], [103.039902, 10.0], [113.024696, 287.0], [115.040199, 26.0], [117.0196, 11.0], [119.034897, 104.0], [125.0243, 29.0], [129.019897, 73.0], [131.035202, 96.0], [143.035095, 68.0], [149.044693, 14.0], [157.013794, 18.0], [161.046295, 265.0], [175.024994, 37.0], [179.055405, 195.0], [207.051697, 999.0], [221.066696, 223.0], [233.066498, 10.0], [263.076385, 22.0], [281.088013, 10.0], [323.099487, 11.0], [341.110413, 18.0], [383.122498, 76.0], [425.125488, 12.0], [503.161896, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 300.2088 Da; putative annotation: Massbank:IA000003 5-OxoETE-[d7]; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:5938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326201", "EXTRACTSCAN": "4662", "SCANS": "4662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9161400000-98c626f3dec0f0eea7b9"}, "peaks": [[54.019501, 16.0], [57.033401, 23.0], [57.8372, 16.0], [59.012501, 572.0], [63.667599, 18.0], [63.676399, 19.0], [69.528702, 49.0], [69.532898, 55.0], [71.012497, 358.0], [72.991699, 69.0], [73.028198, 17.0], [75.0075, 197.0], [78.957901, 89.0], [85.028198, 72.0], [87.0075, 46.0], [89.023003, 189.0], [96.776703, 30.0], [96.782303, 19.0], [99.007401, 87.0], [101.023003, 36.0], [113.023201, 36.0], [126.057602, 18.0], [129.018295, 35.0], [131.033798, 47.0], [149.044296, 37.0], [149.132004, 26.0], [152.994904, 38.0], [181.561798, 16.0], [239.179398, 20.0], [255.212204, 162.0], [266.079407, 17.0], [271.208313, 18.0], [287.200592, 25.0], [290.144714, 18.0], [291.674103, 17.0], [295.081299, 29.0], [299.166687, 33.0], [299.201385, 999.0], [299.236389, 24.0], [301.217102, 38.0], [305.211914, 58.0], [306.078003, 18.0], [307.079987, 45.0], [317.212585, 43.0], [319.227905, 28.0], [355.191101, 46.0], [405.189209, 53.0], [449.178314, 88.0], [449.260803, 900.0], [449.325195, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 273.1715 Da; putative annotation: N/A; putative formula: C13H19N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326202", "EXTRACTSCAN": "4663", "SCANS": "4663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-4920400000-975a7ddf610dce51e314"}, "peaks": [[52.959999, 35.0], [54.738098, 44.0], [57.379799, 45.0], [59.013401, 66.0], [66.574997, 40.0], [67.7034, 43.0], [75.0084, 51.0], [76.234497, 38.0], [80.705597, 46.0], [85.029198, 170.0], [87.008797, 55.0], [95.013702, 82.0], [99.008598, 103.0], [103.003799, 83.0], [106.037697, 49.0], [113.024399, 999.0], [114.027496, 66.0], [117.019302, 56.0], [133.020401, 48.0], [161.761398, 47.0], [175.024597, 354.0], [271.155609, 104.0], [272.163605, 323.0], [368.10791, 71.0], [448.0896, 84.0], [448.196594, 772.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309252 Quercetin-3,4'-O-di-beta-glucoside (delta mass: 627.14 Da; putative annotation: N/A; putative formula: C35H25N5O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1252.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_BC4_01_3258:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326203", "EXTRACTSCAN": "4664", "SCANS": "4664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0019502000-6019ac440d9cabebec2b"}, "peaks": [[151.005203, 30.0], [151.769394, 12.0], [158.990005, 13.0], [161.844894, 11.0], [165.716995, 12.0], [166.929001, 11.0], [170.3741, 11.0], [178.999893, 48.0], [183.672195, 10.0], [229.0522, 12.0], [255.029297, 22.0], [271.023193, 70.0], [299.019897, 252.0], [300.027893, 624.0], [300.537811, 11.0], [300.663696, 13.0], [301.034302, 999.0], [302.038696, 108.0], [433.081299, 10.0], [462.084198, 22.0], [463.088806, 745.0], [464.0914, 207.0], [597.200378, 14.0], [625.140076, 341.0], [626.146179, 170.0], [627.159485, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00168920-03![4-[4,5-dihydroxy-6-methyl-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 378.6168 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_BE12_01_3278:scan:186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326204", "EXTRACTSCAN": "4665", "SCANS": "4665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0900010400-f500b81527f219fe472d"}, "peaks": [[89.025002, 59.0], [123.043098, 26.0], [125.019203, 15.0], [133.030197, 37.0], [134.037003, 11.0], [135.0466, 62.0], [149.042099, 30.0], [153.055206, 15.0], [161.023605, 999.0], [162.036499, 28.0], [163.029099, 24.0], [179.030197, 19.0], [315.121185, 13.0], [318.381714, 16.0], [593.209778, 213.0], [594.196716, 14.0], [595.186523, 10.0], [623.199524, 26.0], [755.240784, 518.0], [756.254822, 90.0], [757.236023, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one (delta mass: 564.1381 Da; putative annotation: N/A; putative formula: C28H24N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1127.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E3_BE3_01_3269:scan:196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326205", "EXTRACTSCAN": "4666", "SCANS": "4666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0070690000-ee5c2df5e9acbfbfade8"}, "peaks": [[151.001999, 11.0], [158.831696, 12.0], [227.034393, 19.0], [255.029999, 44.0], [283.025909, 688.0], [284.029999, 80.0], [285.041809, 193.0], [285.9021, 11.0], [417.083588, 103.0], [418.07019, 16.0], [430.091187, 603.0], [431.097107, 184.0], [432.116302, 13.0], [562.858582, 14.0], [563.141479, 999.0], [564.146912, 193.0], [565.152771, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [2-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-4-oxo-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-8-yl] acetate (delta mass: 1040.2306 Da; putative annotation: N/A; putative formula: C40H51N8O17P3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1559.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E8_GE8_01_3047:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326206", "EXTRACTSCAN": "4667", "SCANS": "4667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0009080000-30e1a719fe69976d61b3"}, "peaks": [[209.002701, 12.0], [287.018097, 18.0], [315.014496, 176.0], [316.019989, 48.0], [330.037415, 85.0], [331.042999, 42.0], [357.025085, 52.0], [372.048309, 437.0], [373.056, 344.0], [374.056885, 37.0], [477.102997, 87.0], [478.108185, 17.0], [519.115112, 999.0], [520.11792, 171.0], [521.127808, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 173.877 Da; putative annotation: N/A; putative formula: O3P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_78NEG:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326207", "EXTRACTSCAN": "4668", "SCANS": "4668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-3930000000-16b6aee5f9330dabdea4"}, "peaks": [[58.302299, 20.0], [60.247799, 21.0], [71.991402, 19.0], [74.007202, 57.0], [75.009003, 49.0], [78.801498, 20.0], [80.574501, 18.0], [81.382599, 20.0], [85.967598, 19.0], [86.025002, 50.0], [87.009201, 51.0], [92.632103, 22.0], [92.928596, 143.0], [94.925499, 92.0], [99.009201, 73.0], [112.760101, 21.0], [115.596001, 20.0], [115.714897, 23.0], [128.036194, 170.0], [129.020203, 134.0], [129.039398, 83.0], [135.030807, 90.0], [145.407898, 21.0], [151.985703, 54.0], [153.931702, 21.0], [154.204102, 21.0], [160.843002, 26.0], [169.063095, 35.0], [170.066803, 25.0], [171.078903, 57.0], [172.082108, 59.0], [191.057495, 46.0], [195.052505, 999.0], [198.567505, 22.0], [203.202805, 19.0], [211.236496, 20.0], [214.988403, 19.0], [249.058197, 23.0], [250.059998, 42.0], [253.011703, 532.0], [369.065887, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 262.0226 Da; putative annotation: N/A; putative formula: C11H6N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_17_HILICneg:scan:13976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326208", "EXTRACTSCAN": "4669", "SCANS": "4669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9425000000-1c31c9ad2eb7ed53630e"}, "peaks": [[43.241699, 165.0], [56.0853, 133.0], [59.013901, 782.0], [63.642101, 128.0], [71.014397, 302.0], [89.024803, 423.0], [101.024498, 273.0], [113.024902, 174.0], [119.0355, 357.0], [179.056198, 266.0], [221.067703, 196.0], [239.283401, 130.0], [268.8302, 155.0], [296.791809, 130.0], [328.953308, 136.0], [357.640289, 150.0], [383.123108, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 822.2211 Da; putative annotation: N/A; putative formula: C29H46N2O23S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1163.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326209", "EXTRACTSCAN": "4670", "SCANS": "4670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0249000400-d4388d0b8ebd561b352a"}, "peaks": [[84.989304, 17.0], [89.022797, 61.0], [101.023003, 35.0], [113.0233, 25.0], [119.033401, 36.0], [126.903999, 16.0], [143.033905, 22.0], [152.995102, 55.0], [161.0448, 32.0], [168.041794, 14.0], [179.055603, 171.0], [180.058594, 19.0], [253.217194, 18.0], [255.233704, 278.0], [256.236511, 53.0], [279.232086, 23.0], [281.247894, 222.0], [282.252594, 75.0], [283.242493, 29.0], [283.265106, 82.0], [303.232086, 134.0], [304.236298, 22.0], [327.232086, 108.0], [328.236694, 21.0], [341.108185, 999.0], [342.111298, 234.0], [343.112701, 106.0], [377.086792, 27.0], [381.23291, 19.0], [417.241089, 20.0], [419.256287, 68.0], [437.266815, 18.0], [439.224213, 16.0], [463.224487, 22.0], [480.311707, 17.0], [675.490417, 23.0], [715.575928, 55.0], [716.583984, 34.0], [738.508972, 27.0], [744.560181, 60.0], [745.554077, 110.0], [746.568604, 344.0], [747.497925, 44.0], [747.575378, 37.0], [748.497925, 15.0], [762.510071, 29.0], [768.546082, 15.0], [770.57312, 81.0], [820.468079, 27.0], [1082.83374, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 71.7858 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.847000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:10142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326210", "EXTRACTSCAN": "4671", "SCANS": "4671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0930000000-c130dfba59bf6720f263"}, "peaks": [[78.393799, 19.0], [81.429901, 18.0], [100.046204, 19.0], [116.898499, 19.0], [116.927498, 256.0], [132.020798, 307.0], [145.100906, 35.0], [156.057098, 58.0], [157.065002, 88.0], [185.041, 34.0], [185.060303, 999.0], [185.083405, 82.0], [186.091904, 23.0], [213.055405, 96.0], [221.433105, 31.0], [256.098206, 48.0], [256.170013, 264.0], [256.236115, 40.0], [257.045593, 72.0], [257.077301, 24.0], [257.174408, 91.0], [257.210114, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 382.2362 Da; putative annotation: N/A; putative formula: C22H38OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:10384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326211", "EXTRACTSCAN": "4672", "SCANS": "4672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-7911000000-178bef32c77d8d6a935a"}, "peaks": [[54.5439, 66.0], [55.564201, 66.0], [59.013199, 583.0], [63.9921, 74.0], [64.952301, 62.0], [66.288002, 67.0], [66.352097, 65.0], [69.446404, 69.0], [71.013298, 493.0], [75.008202, 114.0], [85.029099, 98.0], [89.024101, 999.0], [92.210999, 74.0], [93.366997, 79.0], [101.024101, 460.0], [108.4645, 72.0], [112.985802, 121.0], [113.024597, 347.0], [119.035103, 419.0], [125.0243, 352.0], [143.035095, 106.0], [147.238693, 90.0], [158.355804, 69.0], [161.0457, 82.0], [162.843002, 76.0], [169.014206, 938.0], [170.017502, 130.0], [179.056305, 260.0], [211.133804, 94.0], [219.358002, 78.0], [231.065994, 80.0], [265.658905, 96.0], [270.612793, 84.0], [278.599213, 91.0], [300.998688, 149.0], [312.19339, 88.0], [335.515991, 79.0], [384.825897, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 238.0995 Da; putative annotation: N/A; putative formula: C16H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326212", "EXTRACTSCAN": "4673", "SCANS": "4673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-0950000000-871099f715084689c9ee"}, "peaks": [[83.013802, 86.0], [93.0345, 128.0], [119.050201, 62.0], [124.016602, 49.0], [137.060898, 10.0], [138.032303, 38.0], [139.0401, 39.0], [150.032303, 21.0], [152.011597, 114.0], [165.019394, 72.0], [166.027206, 522.0], [173.498901, 37.0], [177.019302, 20.0], [178.027206, 55.0], [181.050705, 913.0], [181.059402, 14.0], [181.065201, 14.0], [189.055801, 19.0], [191.035095, 12.0], [193.050598, 162.0], [202.078796, 90.0], [202.095703, 17.0], [202.100601, 12.0], [214.0271, 12.0], [226.063599, 21.0], [254.058594, 32.0], [269.082001, 11.0], [283.061005, 22.0], [287.092499, 999.0], [287.108307, 13.0], [287.121399, 11.0], [419.114807, 18.0], [419.149902, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 147.9239 Da; putative annotation: N/A; putative formula: CH-2N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.949000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:4176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326213", "EXTRACTSCAN": "4674", "SCANS": "4674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5922000000-8c4856c12d6678216d5d"}, "peaks": [[44.997398, 50.0], [57.0327, 56.0], [59.013302, 190.0], [71.014801, 157.0], [72.990799, 21.0], [73.030602, 21.0], [75.007401, 162.0], [85.028198, 695.0], [89.022301, 94.0], [95.017197, 97.0], [99.008499, 248.0], [103.0056, 25.0], [110.940102, 599.0], [111.020401, 79.0], [113.024597, 999.0], [117.014, 81.0], [138.976807, 29.0], [157.011002, 281.0], [175.026199, 623.0], [210.999298, 145.0], [286.96991, 338.0], [286.985291, 127.0], [322.951385, 665.0], [323.026703, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 72.0389 Da; putative annotation: N/A; putative formula: C4H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH6-0803-NEG:scan:2246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326214", "EXTRACTSCAN": "4675", "SCANS": "4675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-9051000000-a8e1364657a46d9c4016"}, "peaks": [[78.958199, 999.0], [96.9683, 973.0], [138.976807, 82.0], [168.987595, 30.0], [169.000504, 90.0], [210.999207, 885.0], [229.011902, 350.0], [301.04541, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 64.1825 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99LM_GW-9591-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run51:scan:2275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326215", "EXTRACTSCAN": "4676", "SCANS": "4676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-0300290000-e99f3589640c266b5839"}, "peaks": [[83.013802, 11.0], [83.050201, 43.0], [85.029404, 13.0], [101.024399, 31.0], [109.029503, 29.0], [111.045197, 59.0], [112.985703, 16.0], [113.024399, 34.0], [121.029503, 372.0], [123.045197, 66.0], [137.024506, 103.0], [155.035004, 112.0], [161.045593, 21.0], [173.045395, 17.0], [173.503998, 10.0], [202.078796, 84.0], [202.095901, 19.0], [202.100601, 11.0], [343.285492, 39.0], [405.119385, 82.0], [421.114288, 12.0], [487.327911, 605.0], [505.338593, 204.0], [527.155884, 999.0], [545.240112, 27.0], [545.295593, 17.0], [547.348999, 785.0], [547.39032, 10.0], [573.1604, 19.0], [591.281921, 43.0], [591.338989, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 306.095 Da; putative annotation: N/A; putative formula: C12H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:2203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326216", "EXTRACTSCAN": "4677", "SCANS": "4677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0083-6900000000-89ec98d4e49ca004a0d3"}, "peaks": [[59.012901, 257.0], [66.233902, 103.0], [71.0131, 374.0], [76.2118, 95.0], [85.028999, 114.0], [89.023399, 999.0], [95.0662, 91.0], [101.023399, 204.0], [113.023697, 342.0], [115.004097, 113.0], [128.0345, 301.0], [131.033997, 900.0], [177.754807, 103.0], [179.054703, 138.0], [191.056, 551.0], [323.097687, 169.0], [370.348907, 98.0], [455.135986, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 378.1128 Da; putative annotation: N/A; putative formula: C23H24O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:10524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326217", "EXTRACTSCAN": "4678", "SCANS": "4678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4839010000-c2c3d37a9934abb7efb8"}, "peaks": [[51.221901, 60.0], [56.077202, 70.0], [57.801498, 54.0], [61.0326, 62.0], [62.5359, 77.0], [67.114403, 57.0], [68.995201, 263.0], [75.196297, 58.0], [83.049896, 191.0], [91.912804, 72.0], [110.976097, 86.0], [111.391602, 71.0], [112.985703, 786.0], [115.726097, 75.0], [121.029602, 83.0], [131.6436, 71.0], [132.778702, 67.0], [135.218994, 64.0], [144.295303, 66.0], [148.692505, 66.0], [153.865402, 67.0], [158.817902, 68.0], [175.092697, 61.0], [179.332108, 82.0], [194.442902, 71.0], [201.143204, 70.0], [205.086807, 365.0], [206.090607, 86.0], [227.069397, 90.0], [232.369095, 76.0], [235.439606, 67.0], [300.998413, 118.0], [310.746613, 74.0], [327.123596, 999.0], [328.127686, 283.0], [349.104614, 326.0], [359.694, 79.0], [418.974915, 72.0], [527.786804, 76.0], [551.39032, 78.0], [590.227417, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 184.1089 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Q:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326218", "EXTRACTSCAN": "4679", "SCANS": "4679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-4901000000-2154fef5229521bf131c"}, "peaks": [[59.013199, 247.0], [61.9879, 28.0], [71.013397, 152.0], [72.992599, 245.0], [72.996399, 12.0], [73.0289, 84.0], [75.008499, 38.0], [79.957001, 79.0], [85.029198, 260.0], [85.065498, 14.0], [87.008598, 11.0], [89.024101, 135.0], [95.013603, 78.0], [99.008904, 44.0], [101.024399, 109.0], [103.0037, 170.0], [106.981102, 37.0], [113.024597, 641.0], [116.017502, 14.0], [124.007401, 136.0], [129.019897, 45.0], [131.035095, 133.0], [133.014893, 33.0], [149.045197, 11.0], [157.014893, 41.0], [157.123703, 165.0], [163.025803, 42.0], [175.024994, 83.0], [183.102798, 12.0], [193.0354, 999.0], [194.038895, 12.0], [201.114304, 32.0], [376.1427, 308.0], [377.145508, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chaetoglobosin A (delta mass: 574.2448 Da; putative annotation: N/A; putative formula: C27H42O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1101.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_GC12_01_8325:scan:452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326219", "EXTRACTSCAN": "4680", "SCANS": "4680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0101190000-b3915a7a71f7007292d1"}, "peaks": [[116.0495, 30.0], [142.066101, 48.0], [148.076904, 34.0], [178.062698, 31.0], [179.071106, 24.0], [191.057205, 17.0], [277.136993, 12.0], [278.11969, 27.0], [320.116486, 46.0], [321.124512, 55.0], [326.139709, 42.0], [337.179596, 11.0], [380.189209, 19.0], [398.197113, 13.0], [466.239685, 19.0], [483.2659, 23.0], [484.251709, 127.0], [485.253296, 21.0], [509.243713, 39.0], [527.255615, 999.0], [528.260193, 196.0], [529.257507, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Chloro-1H-indole-2-carbaldehyde (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:6346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326220", "EXTRACTSCAN": "4681", "SCANS": "4681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1910000000-c7f23690af496fd0a476"}, "peaks": [[55.660801, 57.0], [58.716599, 47.0], [61.0774, 50.0], [73.140404, 49.0], [78.9189, 71.0], [82.521896, 66.0], [98.511803, 55.0], [102.941803, 65.0], [126.011703, 58.0], [140.7173, 59.0], [151.991394, 167.0], [152.027405, 136.0], [162.586594, 60.0], [168.022003, 354.0], [168.034698, 62.0], [178.006393, 835.0], [179.969696, 176.0], [196.016907, 999.0], [196.032394, 87.0], [206.000702, 85.0], [222.605103, 61.0], [223.938995, 62.0], [223.959503, 131.0], [224.012497, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 334.0712 Da; putative annotation: N/A; putative formula: C18H14N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:4971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326221", "EXTRACTSCAN": "4682", "SCANS": "4682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ula-7902000000-13358d8f36e69cdcd691"}, "peaks": [[59.012402, 196.0], [71.012199, 342.0], [73.027802, 349.0], [81.033897, 44.0], [83.011803, 72.0], [85.026497, 36.0], [87.006302, 22.0], [89.023598, 706.0], [95.011101, 14.0], [97.027199, 556.0], [101.023903, 999.0], [113.024002, 196.0], [115.038002, 107.0], [119.033401, 157.0], [125.022301, 40.0], [131.034393, 33.0], [143.032898, 200.0], [149.046402, 40.0], [152.9944, 21.0], [161.043503, 488.0], [179.055801, 412.0], [221.065506, 57.0], [315.052185, 12.0], [333.058289, 861.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 194.042 Da; putative annotation: N/A; putative formula: C10H12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:8650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326222", "EXTRACTSCAN": "4683", "SCANS": "4683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-4945010000-3f3e26f69f7490bdd926"}, "peaks": [[51.896301, 28.0], [52.6017, 28.0], [54.0415, 32.0], [55.164101, 31.0], [57.033798, 68.0], [59.013199, 150.0], [71.013397, 49.0], [71.502197, 31.0], [72.523903, 32.0], [75.809998, 35.0], [83.050003, 456.0], [85.029198, 37.0], [89.024101, 167.0], [91.913101, 85.0], [96.459702, 40.0], [109.029503, 157.0], [112.918701, 36.0], [112.985703, 56.0], [114.152298, 37.0], [114.309097, 44.0], [121.029503, 511.0], [121.587601, 34.0], [122.032799, 69.0], [133.158295, 33.0], [143.729202, 38.0], [146.037598, 36.0], [147.045197, 125.0], [149.060699, 812.0], [150.063904, 112.0], [153.227295, 40.0], [163.076401, 158.0], [165.055496, 41.0], [169.014099, 71.0], [179.071198, 127.0], [189.091599, 48.0], [205.086899, 999.0], [206.090103, 106.0], [230.843307, 36.0], [277.036804, 40.0], [313.144501, 431.0], [314.148193, 105.0], [319.045197, 40.0], [322.981293, 53.0], [327.122986, 250.0], [328.206207, 44.0], [371.113312, 522.0], [372.116913, 136.0], [455.02121, 49.0], [521.16571, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 198.0287 Da; putative annotation: N/A; putative formula: C8H10N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:10191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326223", "EXTRACTSCAN": "4684", "SCANS": "4684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2229100000-e2602514d60ed1ca49f0"}, "peaks": [[54.171001, 21.0], [54.385399, 22.0], [59.0131, 42.0], [60.631802, 28.0], [63.717201, 25.0], [68.592697, 27.0], [71.811699, 26.0], [74.968498, 29.0], [79.731499, 26.0], [81.974998, 32.0], [87.724701, 30.0], [91.9132, 66.0], [96.057404, 31.0], [109.029503, 71.0], [111.266701, 32.0], [121.029503, 48.0], [121.238899, 33.0], [169.014297, 47.0], [178.855499, 27.0], [187.271698, 32.0], [202.418396, 32.0], [207.102493, 245.0], [213.543701, 32.0], [302.836304, 32.0], [329.139587, 999.0], [330.143311, 189.0], [407.076996, 58.0], [491.192596, 46.0], [492.195312, 36.0], [519.014771, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 481.2472 Da; putative annotation: N/A; putative formula: C21H35N7O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.481000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:3137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326224", "EXTRACTSCAN": "4685", "SCANS": "4685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0229000000-ecd365a195531f688f68"}, "peaks": [[99.082497, 28.0], [127.113503, 31.0], [139.113007, 53.0], [171.101303, 148.0], [183.1371, 25.0], [211.133102, 137.0], [229.144302, 90.0], [329.233887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 549.5509 Da; putative annotation: N/A; putative formula: C36H71NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.607000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:29772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326225", "EXTRACTSCAN": "4686", "SCANS": "4686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-9411040300-b915db0941a1ed675114"}, "peaks": [[53.118599, 12.0], [54.481201, 13.0], [55.0191, 13.0], [55.126099, 12.0], [57.034801, 19.0], [59.014, 956.0], [61.1987, 13.0], [64.550201, 14.0], [71.014, 462.0], [73.029701, 53.0], [81.201103, 13.0], [82.109299, 15.0], [83.014099, 39.0], [85.029602, 103.0], [87.008904, 28.0], [89.024597, 599.0], [95.014198, 38.0], [95.683502, 12.0], [100.501404, 14.0], [101.024696, 462.0], [109.301498, 12.0], [113.024902, 201.0], [119.035301, 300.0], [130.944504, 15.0], [131.035507, 22.0], [141.017395, 65.0], [143.035599, 44.0], [149.046005, 17.0], [161.045898, 50.0], [179.056503, 101.0], [227.202393, 13.0], [239.238495, 62.0], [253.218597, 23.0], [265.254303, 102.0], [267.234192, 21.0], [268.265808, 13.0], [282.281891, 19.0], [283.265686, 89.0], [295.4216, 17.0], [298.441895, 12.0], [300.29129, 14.0], [308.296692, 408.0], [324.291901, 42.0], [486.603485, 12.0], [492.056213, 13.0], [518.531128, 138.0], [534.526611, 114.0], [548.542725, 28.0], [566.552979, 976.0], [728.606384, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 201.0405 Da; putative annotation: N/A; putative formula: C7H3N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_K:scan:594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326226", "EXTRACTSCAN": "4687", "SCANS": "4687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2090000000-d5a2a4e81f97bef67fd4"}, "peaks": [[79.956902, 111.0], [80.964897, 150.0], [124.007401, 40.0], [132.045593, 32.0], [178.051193, 21.0], [212.002304, 999.0], [213.005295, 44.0], [234.932495, 12.0], [288.091309, 15.0], [413.104309, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of chenodeoxycholic acid CollisionEnergy:205060 (delta mass: 59.9919 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:15M.N8:scan:5609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326227", "EXTRACTSCAN": "4688", "SCANS": "4688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009000000-1ed151eeb75aa8e4f5bf"}, "peaks": [[327.266113, 37.0], [327.269806, 37.0], [329.28299, 25.0], [329.288605, 19.0], [343.260986, 20.0], [343.264709, 29.0], [345.277191, 79.0], [345.281006, 88.0], [347.295502, 60.0], [347.308807, 12.0], [355.264191, 34.0], [391.283386, 999.0], [392.289215, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 270.1464 Da; putative annotation: N/A; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:5003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326228", "EXTRACTSCAN": "4689", "SCANS": "4689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066s-7290500000-ba23a5063e25c19b758a"}, "peaks": [[55.489899, 11.0], [57.033699, 23.0], [58.005299, 26.0], [59.013199, 528.0], [59.686401, 12.0], [60.230099, 11.0], [71.010498, 11.0], [71.013397, 150.0], [72.992699, 27.0], [83.013496, 16.0], [85.028999, 39.0], [89.0242, 128.0], [90.014503, 13.0], [99.044998, 132.0], [101.0243, 52.0], [113.0242, 56.0], [119.034897, 40.0], [121.029297, 21.0], [123.045403, 19.0], [125.023903, 19.0], [165.128204, 20.0], [166.055099, 20.0], [167.035004, 25.0], [182.527298, 13.0], [192.785004, 15.0], [207.139206, 50.0], [209.117996, 185.0], [225.149597, 37.0], [251.128693, 25.0], [269.139191, 999.0], [271.551514, 14.0], [312.072388, 14.0], [316.022491, 16.0], [449.202515, 788.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 339.2468 Da; putative annotation: N/A; putative formula: C17H33N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096842_n:scan:1599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326229", "EXTRACTSCAN": "4690", "SCANS": "4690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9700000000-6c0e5eb5c035f2f72fed"}, "peaks": [[52.932701, 105.0], [59.012402, 999.0], [71.012299, 717.0], [73.028, 289.0], [73.481697, 142.0], [89.022903, 743.0], [89.670303, 136.0], [95.181999, 134.0], [97.064697, 234.0], [99.006798, 144.0], [101.022903, 541.0], [105.413002, 146.0], [112.298798, 142.0], [113.022797, 260.0], [119.033501, 348.0], [125.096199, 367.0], [145.085693, 176.0], [159.101593, 230.0], [161.044693, 340.0], [171.101593, 179.0], [181.559097, 153.0], [187.098206, 214.0], [212.934204, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 322.2241 Da; putative annotation: N/A; putative formula: C12H31N6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_25_HILICneg:scan:13915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326230", "EXTRACTSCAN": "4691", "SCANS": "4691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-8920300000-ff7b45b8676b5572ed69"}, "peaks": [[55.739498, 103.0], [59.013901, 999.0], [71.013901, 482.0], [73.029999, 145.0], [87.009201, 101.0], [89.024696, 826.0], [101.024597, 436.0], [113.025002, 268.0], [119.035301, 223.0], [130.0625, 354.0], [143.036407, 102.0], [145.097702, 579.0], [161.0457, 142.0], [177.602707, 87.0], [179.055695, 682.0], [200.177597, 199.0], [221.066101, 482.0], [223.055206, 88.0], [257.197998, 95.0], [323.099213, 129.0], [341.110809, 143.0], [415.231903, 253.0], [424.724487, 102.0], [459.259613, 639.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Oxoprosta-10,12Z,14E-trienoic acid (delta mass: 50.0372 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326231", "EXTRACTSCAN": "4692", "SCANS": "4692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0059000000-d7ea3916b9b99d7733ea"}, "peaks": [[191.144501, 20.0], [209.118805, 12.0], [219.175705, 71.0], [223.134293, 77.0], [235.134399, 23.0], [255.212601, 13.0], [271.207397, 11.0], [273.2229, 397.0], [275.202209, 11.0], [299.202087, 18.0], [317.212799, 999.0], [334.215912, 19.0], [349.239288, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 81.0678 Da; putative annotation: N/A; putative formula: C4H7N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:2749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326232", "EXTRACTSCAN": "4693", "SCANS": "4693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-ceb6f0b4457dbd92df52"}, "peaks": [[52.5592, 10.0], [55.347698, 10.0], [62.917198, 11.0], [68.2006, 12.0], [71.676804, 11.0], [87.009003, 10.0], [121.730598, 11.0], [136.073196, 10.0], [153.282593, 14.0], [165.924194, 11.0], [202.078796, 999.0], [203.082306, 118.0], [215.093094, 10.0], [239.164703, 83.0], [265.143585, 18.0], [283.106293, 102.0], [283.155792, 137.0], [283.190002, 60.0], [283.265198, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 227.055 Da; putative annotation: N/A; putative formula: C9H13N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:4631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326233", "EXTRACTSCAN": "4694", "SCANS": "4694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1390200000-738aa4c6fb7f2a64725b"}, "peaks": [[54.490898, 11.0], [60.3606, 12.0], [60.412601, 11.0], [64.180397, 11.0], [72.993202, 12.0], [76.535896, 10.0], [77.618698, 10.0], [80.032402, 10.0], [96.960503, 49.0], [98.146004, 12.0], [113.024803, 17.0], [116.051102, 22.0], [119.789101, 11.0], [124.814903, 11.0], [128.051697, 11.0], [133.342896, 11.0], [142.066895, 40.0], [148.785507, 25.0], [148.818893, 12.0], [158.062103, 167.0], [167.443207, 11.0], [186.057098, 102.0], [204.067902, 999.0], [226.050095, 90.0], [311.058685, 13.0], [431.125214, 301.0], [431.178009, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 61.041 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Glu_0_2_neg:scan:2562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326234", "EXTRACTSCAN": "4695", "SCANS": "4695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0940000000-7b1b540801dfdec953b5"}, "peaks": [[97.204697, 11.0], [140.027603, 12.0], [141.010193, 35.0], [151.107697, 23.0], [157.089493, 12.0], [165.114197, 17.0], [167.098206, 11.0], [176.993805, 98.0], [177.952301, 527.0], [178.919998, 999.0], [179.816696, 19.0], [181.070908, 14.0], [191.918304, 16.0], [193.107193, 40.0], [194.037598, 132.0], [195.016403, 535.0], [195.988495, 55.0], [197.004501, 61.0], [207.071396, 21.0], [208.0923, 14.0], [209.985901, 18.0], [211.082504, 40.0], [211.999802, 12.0], [216.284698, 28.0], [217.255402, 17.0], [218.855606, 23.0], [219.949799, 186.0], [220.968201, 606.0], [221.996506, 25.0], [223.007599, 67.0], [223.873306, 17.0], [227.1604, 19.0], [238.0401, 67.0], [239.078598, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 504.1686 Da; putative annotation: N/A; putative formula: C31H24N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:5516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326235", "EXTRACTSCAN": "4696", "SCANS": "4696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8609000000-955723d97d9a7fbbc28b"}, "peaks": [[58.005199, 21.0], [59.013199, 132.0], [71.013397, 256.0], [72.992599, 39.0], [73.028999, 21.0], [83.013397, 15.0], [85.029198, 82.0], [87.0084, 99.0], [89.0242, 246.0], [95.013802, 12.0], [97.029503, 12.0], [99.008797, 17.0], [101.024399, 161.0], [113.024498, 71.0], [117.019096, 14.0], [119.035103, 49.0], [125.024498, 40.0], [143.035004, 18.0], [161.045593, 144.0], [179.056107, 214.0], [281.086304, 11.0], [341.108795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 369.1056 Da; putative annotation: N/A; putative formula: C16H19NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1037:scan:1102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326236", "EXTRACTSCAN": "4697", "SCANS": "4697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0906000000-fc782674ddf674524433"}, "peaks": [[108.021698, 366.0], [109.029503, 175.0], [144.045593, 70.0], [146.024796, 37.0], [151.040207, 11.0], [152.011597, 630.0], [153.019394, 207.0], [158.061203, 22.0], [163.0401, 16.0], [165.019302, 12.0], [176.071793, 19.0], [202.078796, 129.0], [204.066696, 14.0], [313.952087, 30.0], [315.072205, 999.0], [368.098785, 115.0], [368.991394, 24.0], [477.01239, 18.0], [684.0625, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 89.0641 Da; putative annotation: N/A; putative formula: C7H7NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtM343L-10132018-3:scan:488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326237", "EXTRACTSCAN": "4698", "SCANS": "4698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6890000000-2d29e27faabcd4c831dc"}, "peaks": [[71.020203, 57.0], [78.9599, 114.0], [80.5243, 57.0], [80.973396, 57.0], [85.0438, 57.0], [86.026901, 57.0], [87.403297, 57.0], [88.043198, 400.0], [89.040802, 57.0], [90.8442, 57.0], [91.642403, 57.0], [92.147202, 57.0], [96.013802, 171.0], [96.978996, 57.0], [98.034203, 57.0], [99.022102, 57.0], [103.040398, 57.0], [105.435799, 57.0], [107.050903, 57.0], [109.017097, 57.0], [109.555702, 57.0], [110.363998, 57.0], [113.066101, 171.0], [114.080101, 57.0], [117.303596, 57.0], [118.072403, 57.0], [122.922501, 57.0], [123.061897, 114.0], [124.047302, 57.0], [124.9104, 57.0], [125.869904, 57.0], [128.178497, 57.0], [131.644302, 57.0], [135.082397, 57.0], [139.0905, 57.0], [141.486603, 57.0], [148.914597, 57.0], [150.945602, 57.0], [155.937897, 57.0], [160.583603, 57.0], [165.555405, 57.0], [166.115295, 57.0], [168.031204, 171.0], [210.0867, 999.0], [211.0905, 114.0], [212.5802, 57.0], [213.035294, 57.0], [217.934097, 114.0], [298.971313, 57.0], [299.137207, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 610.3544 Da; putative annotation: N/A; putative formula: C37H58O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326238", "EXTRACTSCAN": "4699", "SCANS": "4699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9701000000-d861f07ef0497f318616"}, "peaks": [[57.033501, 81.0], [59.012798, 284.0], [62.552799, 25.0], [63.834099, 25.0], [64.755501, 27.0], [64.821999, 28.0], [67.5485, 28.0], [71.012802, 422.0], [72.992104, 339.0], [73.028503, 88.0], [73.429802, 29.0], [73.522697, 29.0], [74.471901, 31.0], [75.007698, 422.0], [82.517097, 40.0], [85.028503, 454.0], [87.007698, 93.0], [89.023201, 90.0], [91.940002, 31.0], [95.012901, 102.0], [99.007797, 197.0], [101.0233, 105.0], [102.955803, 31.0], [103.002602, 160.0], [103.074501, 35.0], [111.007797, 33.0], [112.984398, 85.0], [113.019096, 55.0], [113.023499, 999.0], [115.002602, 76.0], [117.018303, 63.0], [118.533997, 29.0], [119.726303, 24.0], [128.188904, 29.0], [131.034103, 69.0], [133.013504, 47.0], [157.013199, 46.0], [166.324707, 26.0], [175.0242, 156.0], [180.530594, 32.0], [193.034897, 444.0], [213.033295, 30.0], [230.269608, 27.0], [289.057404, 41.0], [351.057007, 539.0], [523.447571, 25.0], [793.581177, 31.0], [803.387512, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE HYDRATE (delta mass: 146.069 Da; putative annotation: N/A; putative formula: C5H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326239", "EXTRACTSCAN": "4700", "SCANS": "4700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-0902004000-54144ad192744c6e40cb"}, "peaks": [[87.008202, 26.0], [89.023598, 97.0], [89.0289, 17.0], [94.280502, 17.0], [97.768402, 17.0], [101.023598, 84.0], [102.055298, 21.0], [103.536102, 19.0], [107.057899, 26.0], [113.023598, 75.0], [119.034798, 43.0], [121.6091, 29.0], [125.023903, 24.0], [127.0504, 83.0], [127.829399, 22.0], [128.034805, 64.0], [132.130203, 23.0], [141.940308, 25.0], [143.033905, 62.0], [145.060806, 369.0], [146.044907, 164.0], [158.815598, 31.0], [160.585495, 26.0], [161.044601, 74.0], [163.288406, 26.0], [173.486694, 37.0], [173.543594, 549.0], [177.556198, 29.0], [179.055206, 255.0], [198.085602, 31.0], [203.444199, 32.0], [210.009506, 38.0], [221.065002, 88.0], [233.815308, 35.0], [323.099396, 45.0], [341.106293, 77.0], [383.118591, 490.0], [443.142914, 54.0], [485.152588, 52.0], [545.168884, 194.0], [605.197327, 48.0], [614.951721, 37.0], [665.213379, 999.0], [666.219788, 66.0], [811.271912, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 238.1217 Da; putative annotation: N/A; putative formula: C14H14N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:1379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326240", "EXTRACTSCAN": "4701", "SCANS": "4701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072c-1942000000-5a4091291d5877a0bc14"}, "peaks": [[53.3937, 35.0], [54.207298, 43.0], [58.122299, 38.0], [58.5606, 45.0], [65.783501, 46.0], [74.023499, 188.0], [86.023598, 88.0], [99.055397, 121.0], [115.8498, 45.0], [128.034393, 705.0], [133.5354, 43.0], [143.045303, 999.0], [145.060196, 62.0], [146.044998, 99.0], [153.066193, 82.0], [160.006393, 328.0], [177.033203, 122.0], [179.0457, 312.0], [185.056198, 45.0], [192.079193, 42.0], [210.087402, 277.0], [219.276596, 186.0], [254.078506, 333.0], [272.088898, 410.0], [288.066193, 96.0], [306.076691, 886.0], [358.457703, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 326.2833 Da; putative annotation: N/A; putative formula: C21H34N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:3990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326241", "EXTRACTSCAN": "4702", "SCANS": "4702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0706-1932000000-0268fe7c7b7bd0e3ccb3"}, "peaks": [[57.473301, 36.0], [58.028702, 74.0], [74.023903, 224.0], [75.965897, 35.0], [86.0242, 72.0], [99.055298, 138.0], [99.074997, 37.0], [109.059402, 32.0], [112.755898, 35.0], [116.016602, 37.0], [128.034393, 627.0], [129.730499, 35.0], [135.055496, 53.0], [143.045395, 999.0], [145.061401, 53.0], [145.2742, 43.0], [146.044907, 92.0], [151.291, 41.0], [153.065796, 63.0], [155.081497, 42.0], [160.006607, 264.0], [167.044693, 56.0], [167.081894, 90.0], [170.032394, 41.0], [177.033707, 129.0], [179.045395, 304.0], [185.056396, 52.0], [192.076508, 40.0], [210.088699, 286.0], [248.036606, 38.0], [254.078201, 399.0], [272.088898, 435.0], [288.06601, 57.0], [295.859711, 33.0], [303.157806, 90.0], [306.077209, 787.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Di-p-coumaroylputrescine (delta mass: 598.1662 Da; putative annotation: N/A; putative formula: C34H30O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_BA9_01_3325:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326242", "EXTRACTSCAN": "4703", "SCANS": "4703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-0974000000-8ce09ff88a0674d80a70"}, "peaks": [[76.863701, 25.0], [83.355202, 28.0], [108.018303, 34.0], [119.051102, 697.0], [123.050102, 73.0], [124.051697, 30.0], [133.773697, 21.0], [145.031998, 60.0], [149.026306, 451.0], [159.0466, 85.0], [167.548706, 20.0], [189.079102, 31.0], [191.028702, 21.0], [203.0327, 22.0], [207.033203, 23.0], [209.047501, 28.0], [245.000198, 30.0], [259.109802, 999.0], [260.114502, 75.0], [261.081787, 20.0], [317.069611, 15.0], [379.170502, 652.0], [380.175293, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Baicalin (delta mass: 223.0418 Da; putative annotation: N/A; putative formula: C9H9N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "668.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_RE10_01_2999:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326243", "EXTRACTSCAN": "4704", "SCANS": "4704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0490600000-2ab3fa059abd1e4de57a"}, "peaks": [[75.009697, 15.0], [92.620499, 14.0], [99.011703, 21.0], [99.875999, 11.0], [113.025299, 255.0], [115.0037, 13.0], [172.239304, 11.0], [175.021896, 198.0], [176.015198, 21.0], [268.054688, 30.0], [269.044403, 999.0], [269.149292, 12.0], [270.049286, 34.0], [323.053802, 16.0], [351.147888, 12.0], [406.129791, 10.0], [445.080414, 697.0], [446.08139, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385001-01!5-[3-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-5-hydroxypentyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid (delta mass: 500.2687 Da; putative annotation: N/A; putative formula: C32H32N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.539000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E9_GE9_01_3048:scan:399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326244", "EXTRACTSCAN": "4705", "SCANS": "4705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0200900000-7e47e56251a1e653b396"}, "peaks": [[133.028503, 29.0], [134.036194, 20.0], [135.044098, 37.0], [137.025299, 13.0], [161.0233, 219.0], [179.033707, 60.0], [455.279388, 200.0], [456.285095, 11.0], [481.259491, 202.0], [482.2612, 17.0], [499.269897, 999.0], [500.273407, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 88.0164 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326245", "EXTRACTSCAN": "4706", "SCANS": "4706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8912000000-c02bebe172e81b6787d0"}, "peaks": [[59.013401, 41.0], [71.013702, 63.0], [73.029404, 77.0], [83.013702, 28.0], [87.008598, 999.0], [88.9879, 61.0], [89.0242, 112.0], [97.029404, 71.0], [101.0243, 272.0], [113.0242, 37.0], [115.039902, 33.0], [119.034798, 66.0], [125.0243, 13.0], [131.034698, 10.0], [143.034897, 101.0], [161.045395, 721.0], [179.055893, 316.0], [221.066498, 175.0], [263.076904, 71.0], [281.087708, 72.0], [341.108612, 58.0], [383.119385, 323.0], [425.130402, 56.0], [443.139801, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 437.126 Da; putative annotation: N/A; putative formula: C19H23N3O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326246", "EXTRACTSCAN": "4707", "SCANS": "4707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0296-2916000000-c9a164b587a3dc1f3b09"}, "peaks": [[50.3839, 20.0], [58.740898, 20.0], [59.0135, 44.0], [71.047798, 22.0], [75.008499, 33.0], [85.029297, 109.0], [92.061798, 44.0], [95.013901, 41.0], [99.008698, 61.0], [104.337997, 28.0], [113.024399, 580.0], [113.0317, 53.0], [134.447403, 25.0], [146.225998, 27.0], [166.050903, 513.0], [175.024399, 298.0], [195.302795, 28.0], [196.853195, 27.0], [231.852707, 25.0], [244.572693, 26.0], [246.007904, 191.0], [342.083008, 999.0], [342.125214, 34.0], [349.286896, 28.0], [350.572296, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 273.9833 Da; putative annotation: N/A; putative formula: C7H6N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326247", "EXTRACTSCAN": "4708", "SCANS": "4708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1920000000-1bd22f671ba0a342628c"}, "peaks": [[54.299099, 15.0], [54.458, 13.0], [59.0135, 42.0], [63.2868, 12.0], [71.013603, 25.0], [72.993103, 102.0], [73.029297, 18.0], [85.029297, 30.0], [89.0243, 55.0], [101.024101, 37.0], [103.0037, 101.0], [113.0242, 121.0], [129.019608, 20.0], [131.035202, 28.0], [133.014496, 27.0], [153.355392, 16.0], [163.024094, 17.0], [167.797699, 15.0], [175.024704, 32.0], [191.020096, 18.0], [193.009201, 23.0], [193.016907, 27.0], [193.035294, 999.0], [215.018494, 17.0], [235.057007, 91.0], [250.994293, 336.0], [284.655609, 18.0], [377.625, 20.0], [409.060211, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 377.1112 Da; putative annotation: N/A; putative formula: C18H19NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "552.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326248", "EXTRACTSCAN": "4709", "SCANS": "4709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-3901000000-1975e15b704d522c5f18"}, "peaks": [[52.027599, 67.0], [52.663399, 68.0], [53.153999, 58.0], [59.013699, 79.0], [66.167397, 72.0], [75.0084, 93.0], [77.471901, 82.0], [85.029404, 256.0], [92.060501, 77.0], [95.013496, 92.0], [113.0243, 999.0], [149.140305, 72.0], [175.024902, 268.0], [181.0504, 839.0], [357.083801, 346.0], [505.237915, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetin 3-O-.beta.-D-glucose-6'-acetate (delta mass: 492.0915 Da; putative annotation: N/A; putative formula: C23H16N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "997.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:5351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326249", "EXTRACTSCAN": "4710", "SCANS": "4710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0009050000-7652223d15565968dab5"}, "peaks": [[70.4646, 10.0], [82.5382, 12.0], [86.555496, 13.0], [102.972801, 12.0], [106.276299, 15.0], [107.908401, 13.0], [151.002701, 27.0], [178.997894, 26.0], [184.612595, 13.0], [223.421005, 15.0], [255.029694, 18.0], [257.268097, 13.0], [271.024689, 42.0], [276.697205, 13.0], [300.027191, 999.0], [301.035187, 444.0], [303.503387, 51.0], [378.445099, 14.0], [463.087189, 58.0], [473.936401, 16.0], [505.098389, 947.0], [719.790771, 17.0], [754.663574, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 212.032 Da; putative annotation: N/A; putative formula: C9H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326250", "EXTRACTSCAN": "4711", "SCANS": "4711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-3930000000-7d48013d898207faff40"}, "peaks": [[51.6157, 12.0], [57.033501, 63.0], [59.012798, 43.0], [71.012703, 29.0], [72.991997, 40.0], [75.007698, 16.0], [81.033401, 17.0], [85.028397, 973.0], [87.007599, 14.0], [89.023399, 20.0], [101.0233, 15.0], [103.002502, 22.0], [111.774803, 12.0], [115.002602, 22.0], [121.028603, 134.0], [122.0364, 213.0], [123.007698, 15.0], [123.043999, 47.0], [124.015602, 20.0], [129.018402, 135.0], [133.013199, 44.0], [134.036301, 96.0], [135.044205, 30.0], [137.023499, 110.0], [139.0392, 84.0], [147.029099, 189.0], [148.051804, 20.0], [149.023499, 228.0], [150.031693, 13.0], [161.023407, 20.0], [162.031601, 22.0], [163.023697, 19.0], [165.039307, 16.0], [167.034393, 88.0], [173.008301, 24.0], [178.026398, 128.0], [179.033997, 44.0], [189.055206, 99.0], [190.063004, 15.0], [191.019104, 746.0], [193.013504, 28.0], [194.021393, 90.0], [209.029602, 999.0], [211.024094, 31.0], [223.060593, 13.0], [265.565186, 12.0], [286.071106, 15.0], [326.062286, 55.0], [370.054413, 75.0], [403.05069, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 190.1029 Da; putative annotation: N/A; putative formula: C9H18O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326251", "EXTRACTSCAN": "4712", "SCANS": "4712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3911000000-622d93adf817a7c1f303"}, "peaks": [[57.8923, 65.0], [59.013599, 96.0], [60.135899, 69.0], [69.698502, 60.0], [72.771698, 61.0], [72.992798, 115.0], [73.223297, 80.0], [75.008698, 151.0], [85.029297, 218.0], [88.290199, 69.0], [95.013702, 88.0], [113.024498, 999.0], [117.019897, 84.0], [127.7034, 77.0], [129.331802, 85.0], [140.035995, 75.0], [145.061203, 92.0], [175.024597, 144.0], [189.095306, 544.0], [193.0354, 408.0], [210.686203, 76.0], [211.626495, 73.0], [259.088898, 77.0], [297.181, 137.0], [346.983093, 87.0], [365.15799, 233.0], [365.196991, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 342.1154 Da; putative annotation: N/A; putative formula: C17H18N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-5-423_IR02_059:scan:4523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326252", "EXTRACTSCAN": "4713", "SCANS": "4713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-2907030000-bc6c48d7c75a6b8988d5"}, "peaks": [[73.029297, 50.0], [86.558098, 27.0], [89.024597, 76.0], [93.034599, 143.0], [99.009201, 30.0], [101.024803, 38.0], [111.045403, 96.0], [137.024506, 41.0], [140.140198, 27.0], [143.035797, 36.0], [155.035507, 78.0], [173.045502, 892.0], [173.059494, 54.0], [179.056793, 90.0], [210.436996, 28.0], [295.836395, 32.0], [304.356689, 27.0], [313.5466, 31.0], [314.390289, 36.0], [341.109009, 999.0], [341.148895, 49.0], [463.301514, 31.0], [515.162415, 454.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 191.0796 Da; putative annotation: N/A; putative formula: C7H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_4:scan:1846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326253", "EXTRACTSCAN": "4714", "SCANS": "4714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-7900000000-687a42213e4a252499ba"}, "peaks": [[55.017502, 23.0], [58.004501, 16.0], [58.0284, 11.0], [59.012501, 999.0], [71.012398, 163.0], [72.991798, 21.0], [83.012604, 75.0], [89.0233, 329.0], [100.038902, 497.0], [101.023003, 762.0], [119.033798, 709.0], [142.050003, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 180.0555 Da; putative annotation: N/A; putative formula: C6H13O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_CX3T2:scan:832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326254", "EXTRACTSCAN": "4715", "SCANS": "4715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0980000000-146d8c19e4b69510ff8c"}, "peaks": [[85.029602, 11.0], [89.025902, 17.0], [101.0243, 192.0], [113.024696, 23.0], [115.039803, 36.0], [127.0438, 17.0], [131.035095, 26.0], [133.052505, 37.0], [151.026703, 65.0], [161.044601, 26.0], [162.986298, 15.0], [163.060593, 680.0], [206.971695, 20.0], [297.133514, 999.0], [299.060394, 20.0], [343.137787, 28.0], [343.204803, 14.0], [343.216187, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3'-phosphate 5'-phosphosulfate (delta mass: 347.0767 Da; putative annotation: N/A; putative formula: C16H9N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS263:3samples_sampl2_NEG:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326255", "EXTRACTSCAN": "4716", "SCANS": "4716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000920000-9a9d92b4e87a94e7bf06"}, "peaks": [[328.032593, 22.0], [328.037109, 52.0], [328.041595, 77.0], [328.046112, 78.0], [328.050598, 56.0], [328.055115, 26.0], [407.99649, 24.0], [408.002808, 47.0], [408.009003, 60.0], [408.015198, 54.0], [408.021393, 33.0], [408.02771, 11.0], [425.995605, 34.0], [426.002197, 229.0], [426.008911, 579.0], [426.015503, 914.0], [426.022186, 999.0], [426.028809, 770.0], [426.035492, 398.0], [426.042114, 113.0], [484.416901, 11.0], [505.959991, 39.0], [505.968597, 124.0], [505.977203, 223.0], [505.985809, 273.0], [505.994385, 235.0], [506.002991, 139.0], [506.011597, 49.0], [755.050415, 11.0], [755.066101, 16.0], [755.081726, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinaldic acid (delta mass: 32.0646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:E81-2:scan:4142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326256", "EXTRACTSCAN": "4717", "SCANS": "4717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-5b9c8f4c8b519b67d832"}, "peaks": [[92.928001, 11.0], [116.050598, 22.0], [117.054001, 14.0], [128.035294, 16.0], [130.087402, 26.0], [144.045502, 22.0], [146.046097, 235.0], [160.095993, 12.0], [168.027893, 27.0], [168.066498, 65.0], [172.040298, 999.0], [172.106293, 25.0], [204.004501, 14.0], [204.030197, 27.0], [204.066193, 14.0], [204.085693, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 514.2279 Da; putative annotation: N/A; putative formula: C22H34N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_104NEG:scan:5575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326257", "EXTRACTSCAN": "4718", "SCANS": "4718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3910010000-265600c27402dfc9f9b1"}, "peaks": [[71.014099, 30.0], [72.993301, 15.0], [85.0299, 370.0], [89.024803, 14.0], [95.014397, 146.0], [101.025002, 18.0], [103.004097, 14.0], [113.025002, 999.0], [115.004204, 15.0], [131.035706, 43.0], [133.014801, 29.0], [134.025604, 129.0], [157.015106, 11.0], [173.474197, 13.0], [175.026001, 309.0], [193.036606, 13.0], [278.136993, 336.0], [397.17569, 18.0], [413.170807, 21.0], [513.223328, 204.0], [689.255371, 66.0], [689.324219, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pentyl .beta.-D-glucopyranoside (delta mass: 178.0474 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_27:scan:216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326258", "EXTRACTSCAN": "4719", "SCANS": "4719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5692000000-d9c8f3988d974ecd1250"}, "peaks": [[56.544201, 20.0], [57.0737, 22.0], [59.012501, 67.0], [61.335201, 19.0], [71.012299, 177.0], [72.201302, 21.0], [73.028099, 65.0], [83.012497, 39.0], [85.028297, 54.0], [89.023102, 82.0], [99.007401, 56.0], [101.022903, 258.0], [113.023499, 128.0], [121.243401, 23.0], [154.207199, 22.0], [159.029297, 56.0], [161.044403, 215.0], [249.134094, 999.0], [249.160004, 49.0], [369.146606, 24.0], [381.176605, 269.0], [411.060394, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxy-4-hydroxyphenylglycol sulfate (delta mass: 374.1096 Da; putative annotation: N/A; putative formula: C15H18N8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326259", "EXTRACTSCAN": "4720", "SCANS": "4720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1951000000-0b488bf490f20d787593"}, "peaks": [[71.919701, 40.0], [79.955803, 181.0], [90.538597, 38.0], [92.631599, 41.0], [96.958504, 50.0], [129.376999, 47.0], [150.031097, 562.0], [165.054703, 999.0], [183.065506, 177.0], [203.001297, 90.0], [263.023285, 994.0], [263.046997, 35.0], [316.078705, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 293.0005 Da; putative annotation: N/A; putative formula: C5H-1N11O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326260", "EXTRACTSCAN": "4721", "SCANS": "4721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9610000000-2b3e7fb721eede5c8b2f"}, "peaks": [[52.956299, 29.0], [53.465698, 33.0], [56.154701, 28.0], [56.4207, 35.0], [56.465698, 31.0], [57.0331, 91.0], [59.012402, 530.0], [71.012299, 311.0], [72.991501, 509.0], [73.027802, 165.0], [85.027901, 677.0], [89.023003, 206.0], [90.1614, 35.0], [91.792801, 67.0], [95.012199, 203.0], [99.007301, 55.0], [99.353302, 35.0], [101.022903, 150.0], [103.002197, 237.0], [113.022797, 999.0], [129.425507, 41.0], [131.033401, 116.0], [133.012802, 78.0], [138.349106, 38.0], [160.899307, 43.0], [193.034393, 374.0], [194.060104, 68.0], [230.036606, 81.0], [256.01181, 44.0], [266.014587, 373.0], [306.91629, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 757.5601 Da; putative annotation: N/A; putative formula: C44H75N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1266.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:5639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326261", "EXTRACTSCAN": "4722", "SCANS": "4722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0190050000-ad17996a58a412a02eab"}, "peaks": [[56.5877, 34.0], [72.4674, 21.0], [78.959198, 31.0], [90.081802, 21.0], [100.070602, 23.0], [110.576599, 23.0], [132.343307, 25.0], [152.995697, 162.0], [189.313202, 26.0], [227.033203, 36.0], [233.962799, 24.0], [253.216797, 55.0], [255.232803, 65.0], [281.20871, 35.0], [281.248596, 999.0], [282.251495, 138.0], [509.288391, 727.0], [510.291687, 117.0], [511.294891, 25.0], [655.716614, 27.0], [733.475586, 29.0], [1137.932373, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 279.0115 Da; putative annotation: N/A; putative formula: C12H10NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326262", "EXTRACTSCAN": "4723", "SCANS": "4723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1090300000-a60eece1bbabfb653dbb"}, "peaks": [[55.146801, 11.0], [56.2878, 13.0], [68.836403, 11.0], [76.934502, 12.0], [78.3004, 11.0], [87.008904, 13.0], [90.514999, 11.0], [96.960197, 37.0], [99.666496, 13.0], [101.735199, 14.0], [111.920601, 12.0], [152.316696, 11.0], [152.401306, 16.0], [153.249496, 10.0], [157.791107, 12.0], [165.0336, 12.0], [197.821396, 12.0], [202.068497, 16.0], [202.078598, 999.0], [203.082199, 130.0], [215.557602, 12.0], [296.441101, 12.0], [331.120087, 15.0], [349.131195, 13.0], [375.108887, 16.0], [419.100586, 19.0], [432.990295, 12.0], [437.107697, 70.0], [437.146088, 27.0], [463.091888, 21.0], [481.064087, 29.0], [481.102112, 175.0], [481.140106, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 62.9921 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0035_MX746106_negBA_32-032:scan:998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326263", "EXTRACTSCAN": "4724", "SCANS": "4724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9606000000-cf48d7dd7df4bf14aa55"}, "peaks": [[59.014198, 27.0], [86.746696, 13.0], [87.007797, 999.0], [89.023399, 13.0], [98.060204, 151.0], [100.042801, 58.0], [119.0326, 110.0], [119.043999, 10.0], [126.052498, 26.0], [160.059601, 29.0], [167.041107, 24.0], [170.044098, 584.0], [171.042603, 12.0], [195.046097, 39.0], [220.074707, 21.0], [290.088196, 87.0], [308.097992, 927.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 267.0118 Da; putative annotation: N/A; putative formula: C11H10NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326264", "EXTRACTSCAN": "4725", "SCANS": "4725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090200000-2558dbc8265266ca96c7"}, "peaks": [[59.9548, 11.0], [63.3773, 12.0], [69.120499, 11.0], [93.477203, 11.0], [95.292198, 11.0], [99.008698, 12.0], [101.043503, 10.0], [152.425095, 14.0], [152.4431, 13.0], [152.455597, 12.0], [173.141403, 12.0], [198.649002, 10.0], [201.070602, 14.0], [202.0616, 16.0], [202.078796, 999.0], [203.082596, 147.0], [227.106506, 10.0], [381.119293, 13.0], [407.098297, 15.0], [407.132812, 22.0], [425.107086, 27.0], [425.144012, 25.0], [451.0867, 17.0], [469.095093, 119.0], [469.137787, 122.0], [469.174408, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 84.9775 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:5691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326265", "EXTRACTSCAN": "4726", "SCANS": "4726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-9750fc02384d0853e86e"}, "peaks": [[57.0331, 20.0], [61.986801, 25.0], [65.001701, 23.0], [81.033096, 19.0], [83.012398, 71.0], [103.9188, 13.0], [107.012497, 45.0], [118.940804, 15.0], [125.023102, 108.0], [151.002502, 355.0], [152.005905, 18.0], [158.934006, 14.0], [169.013199, 999.0], [170.016693, 75.0], [186.927994, 212.0], [208.968994, 12.0], [253.990997, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 146.0581 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P28_NEG:scan:2225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326266", "EXTRACTSCAN": "4727", "SCANS": "4727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2901000000-37a7f98edbe6ca606d7c"}, "peaks": [[57.033298, 51.0], [59.012501, 81.0], [60.629398, 33.0], [67.0177, 30.0], [69.033401, 42.0], [71.012703, 66.0], [71.109596, 40.0], [75.871498, 26.0], [79.017502, 32.0], [81.0336, 42.0], [83.049004, 47.0], [85.028503, 28.0], [93.033302, 31.0], [95.012497, 46.0], [95.049698, 34.0], [96.9589, 255.0], [97.064903, 31.0], [99.9245, 109.0], [100.770798, 25.0], [108.020401, 714.0], [109.027603, 39.0], [109.064598, 67.0], [111.007301, 69.0], [115.919403, 69.0], [116.927101, 701.0], [121.064796, 31.0], [123.0075, 43.0], [123.043701, 256.0], [123.080704, 35.0], [125.0233, 44.0], [135.043793, 31.0], [138.5634, 30.0], [139.075897, 36.0], [147.658493, 32.0], [149.757797, 28.0], [152.010406, 302.0], [159.102203, 49.0], [167.033905, 999.0], [183.065598, 38.0], [185.007004, 52.0], [226.330597, 36.0], [239.059296, 52.0], [241.119904, 36.0], [269.010803, 47.0], [269.102386, 55.0], [310.121704, 29.0], [313.0271, 62.0], [313.094788, 366.0], [313.129791, 133.0], [313.168304, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-adenosyl-L-homocysteine CollisionEnergy:102040 (delta mass: 536.1548 Da; putative annotation: N/A; putative formula: C29H25N6OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:3438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326267", "EXTRACTSCAN": "4728", "SCANS": "4728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0917000000-4d0963795cd7ae8d99a4"}, "peaks": [[71.012199, 22.0], [74.989403, 22.0], [80.777802, 20.0], [86.989403, 37.0], [100.203697, 20.0], [100.898102, 18.0], [100.904701, 21.0], [109.183403, 17.0], [134.045395, 995.0], [176.037003, 46.0], [183.554794, 19.0], [186.063004, 18.0], [188.037201, 74.0], [222.260895, 25.0], [248.058701, 66.0], [267.071106, 50.0], [356.148285, 20.0], [382.211792, 16.0], [383.111908, 999.0], [384.11499, 31.0], [416.173004, 16.0], [579.293579, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE 5'-MONOPHOSPHATE (delta mass: 348.0409 Da; putative annotation: N/A; putative formula: C17H17O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:1847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326268", "EXTRACTSCAN": "4729", "SCANS": "4729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6009000000-e0757ee98b0afd49710f"}, "peaks": [[78.943497, 10.0], [78.957497, 530.0], [96.967903, 226.0], [135.029404, 56.0], [138.9785, 13.0], [150.978195, 27.0], [192.989197, 14.0], [210.999298, 64.0], [346.054199, 20.0], [347.037292, 999.0], [348.040405, 68.0], [427.002808, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 841.7918 Da; putative annotation: N/A; putative formula: C56H99N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1016.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:5653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326269", "EXTRACTSCAN": "4730", "SCANS": "4730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-3923006000-02d6727985f4592beb2e"}, "peaks": [[71.012299, 37.0], [75.007202, 71.0], [85.027901, 283.0], [87.007202, 20.0], [95.012199, 122.0], [99.007103, 108.0], [103.0019, 56.0], [108.9356, 19.0], [110.9394, 169.0], [112.936401, 49.0], [113.022697, 999.0], [113.046997, 16.0], [114.025902, 17.0], [115.002098, 19.0], [117.0177, 37.0], [129.017502, 33.0], [157.012207, 27.0], [168.980499, 11.0], [175.022995, 394.0], [186.946899, 18.0], [188.943207, 14.0], [248.946793, 25.0], [250.944199, 15.0], [286.971008, 431.0], [288.967987, 113.0], [322.947906, 440.0], [323.951111, 11.0], [324.945099, 209.0], [344.930115, 15.0], [346.929504, 11.0], [380.904785, 22.0], [382.901398, 19.0], [398.867706, 22.0], [400.8638, 31.0], [402.86441, 12.0], [668.884888, 464.0], [669.893921, 28.0], [670.88208, 883.0], [671.881897, 38.0], [1016.797424, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 304.0225 Da; putative annotation: N/A; putative formula: C6H14N2O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:10960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326270", "EXTRACTSCAN": "4731", "SCANS": "4731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7649200000-234277ad6cf4517cfd15"}, "peaks": [[50.447399, 60.0], [57.284, 66.0], [57.798599, 66.0], [62.102901, 69.0], [62.2668, 65.0], [63.491199, 62.0], [63.888599, 64.0], [64.711403, 68.0], [68.115799, 80.0], [74.104401, 75.0], [74.400902, 63.0], [75.2407, 91.0], [83.049797, 104.0], [86.8442, 74.0], [89.210701, 87.0], [94.3097, 72.0], [101.991302, 73.0], [110.003197, 75.0], [111.321999, 70.0], [115.853104, 88.0], [121.029602, 186.0], [123.839203, 89.0], [154.272797, 94.0], [168.680695, 78.0], [169.014496, 275.0], [205.086899, 470.0], [241.278397, 98.0], [264.50119, 77.0], [300.999298, 100.0], [305.745911, 77.0], [311.799408, 84.0], [327.12381, 999.0], [328.127808, 152.0], [407.49231, 79.0], [431.883514, 107.0], [442.790802, 83.0], [492.566803, 103.0], [514.868774, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 326.0998 Da; putative annotation: N/A; putative formula: C10H23N4O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:10490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326271", "EXTRACTSCAN": "4732", "SCANS": "4732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-096r-4962000000-81e7110c212352e0017f"}, "peaks": [[51.399101, 84.0], [58.8689, 93.0], [59.013199, 179.0], [59.345299, 105.0], [61.659901, 89.0], [73.038002, 93.0], [76.767899, 91.0], [78.933899, 96.0], [83.050003, 501.0], [86.681602, 105.0], [93.034401, 146.0], [93.930801, 113.0], [95.591301, 99.0], [108.6549, 97.0], [109.029404, 180.0], [114.620697, 114.0], [115.423798, 100.0], [119.050499, 271.0], [120.683098, 114.0], [121.029602, 812.0], [135.045197, 145.0], [144.923294, 124.0], [145.029602, 346.0], [161.060699, 187.0], [163.0401, 778.0], [169.014297, 249.0], [177.055695, 123.0], [189.0923, 223.0], [205.041504, 124.0], [205.050003, 516.0], [205.086594, 999.0], [235.061493, 266.0], [265.071594, 597.0], [270.388214, 100.0], [289.721008, 116.0], [300.998596, 137.0], [311.128906, 773.0], [312.132202, 207.0], [384.480591, 135.0], [447.322906, 129.0], [590.417114, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ascofuranone (delta mass: 442.1552 Da; putative annotation: N/A; putative formula: C17H27N6O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_GE3_01_8226:scan:619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326272", "EXTRACTSCAN": "4733", "SCANS": "4733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0000900000-3fd16f3d07821ab614c4"}, "peaks": [[197.000305, 31.0], [201.054596, 26.0], [216.077896, 23.0], [333.128204, 70.0], [419.163513, 999.0], [420.168304, 112.0], [441.145203, 15.0], [861.314819, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 132.0892 Da; putative annotation: N/A; putative formula: C5H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB18:scan:1174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326273", "EXTRACTSCAN": "4734", "SCANS": "4734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1932000000-3b2994a661af24017e1a"}, "peaks": [[87.006599, 217.0], [129.103699, 286.0], [130.086304, 33.0], [148.037598, 47.0], [149.048706, 71.0], [192.103195, 999.0], [210.1129, 351.0], [210.126694, 28.0], [227.181305, 44.0], [271.161987, 128.0], [342.199707, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 315.1678 Da; putative annotation: N/A; putative formula: C15H25NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_C2:scan:955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326274", "EXTRACTSCAN": "4735", "SCANS": "4735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9610100000-fdb998c05c5f90c8b825"}, "peaks": [[59.0131, 443.0], [59.033901, 129.0], [71.013298, 999.0], [71.122101, 135.0], [73.0289, 296.0], [73.660103, 144.0], [85.0289, 197.0], [89.0243, 898.0], [95.768303, 145.0], [99.008904, 229.0], [101.024399, 502.0], [113.024498, 289.0], [120.884003, 162.0], [125.024696, 252.0], [146.574005, 175.0], [157.123703, 550.0], [161.045807, 439.0], [177.587204, 163.0], [184.026901, 177.0], [205.353607, 188.0], [233.066193, 234.0], [293.087799, 287.0], [451.219086, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 152.0103 Da; putative annotation: N/A; putative formula: CH5N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:9977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326275", "EXTRACTSCAN": "4736", "SCANS": "4736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-1914000000-c45ab2c3fff007288409"}, "peaks": [[53.042198, 33.0], [57.034, 82.0], [59.7901, 37.0], [62.322899, 41.0], [71.013496, 52.0], [85.468498, 39.0], [86.935303, 45.0], [90.945801, 43.0], [103.6847, 41.0], [109.029404, 92.0], [119.477501, 48.0], [121.029503, 166.0], [123.008797, 80.0], [131.820404, 45.0], [136.4505, 40.0], [139.003601, 51.0], [151.003693, 79.0], [161.060501, 61.0], [165.055603, 949.0], [166.059204, 84.0], [169.014206, 310.0], [179.071198, 415.0], [182.192001, 50.0], [200.094604, 39.0], [205.086807, 54.0], [205.308105, 45.0], [211.024796, 100.0], [223.097702, 60.0], [302.47171, 46.0], [303.392487, 49.0], [310.881592, 46.0], [345.134003, 999.0], [346.13739, 158.0], [426.270905, 49.0], [461.107697, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 288.157 Da; putative annotation: N/A; putative formula: C14H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:10427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326276", "EXTRACTSCAN": "4737", "SCANS": "4737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015i-5900000000-f35971a916955c432932"}, "peaks": [[52.0149, 24.0], [57.967701, 23.0], [59.013, 532.0], [61.393299, 24.0], [67.178902, 27.0], [70.472504, 29.0], [71.0131, 442.0], [71.0149, 29.0], [73.479401, 27.0], [85.0289, 73.0], [89.023903, 999.0], [89.901901, 26.0], [91.913597, 69.0], [93.137398, 27.0], [101.024101, 434.0], [112.985703, 80.0], [113.024399, 310.0], [114.028, 30.0], [115.732201, 34.0], [119.034798, 427.0], [121.4338, 29.0], [123.008904, 46.0], [125.0242, 242.0], [131.034805, 673.0], [131.039398, 49.0], [132.038696, 35.0], [137.024704, 33.0], [143.035202, 86.0], [149.045807, 99.0], [152.2742, 30.0], [161.045593, 84.0], [162.540894, 31.0], [169.014099, 777.0], [169.020401, 43.0], [179.056198, 242.0], [184.678497, 31.0], [191.056, 136.0], [193.820801, 33.0], [193.912796, 45.0], [202.404099, 33.0], [244.553696, 30.0], [284.971497, 35.0], [289.165802, 186.0], [300.999298, 96.0], [316.536102, 33.0], [337.393494, 36.0], [421.207886, 79.0], [422.213196, 43.0], [424.420685, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 37.5611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:3116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326277", "EXTRACTSCAN": "4738", "SCANS": "4738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0119000000-935d1ba08e9e28e53b71"}, "peaks": [[59.0116, 23.0], [59.0131, 29.0], [66.199402, 12.0], [66.201202, 48.0], [71.013, 10.0], [89.021004, 25.0], [89.0242, 62.0], [101.024101, 22.0], [113.024002, 21.0], [119.034897, 42.0], [143.035004, 24.0], [161.046005, 39.0], [179.055893, 165.0], [180.058899, 33.0], [199.019302, 19.0], [215.031601, 50.0], [216.036194, 34.0], [217.029999, 203.0], [255.233994, 22.0], [303.232391, 25.0], [341.10849, 999.0], [342.111694, 477.0], [343.113312, 91.0], [378.089813, 201.0], [378.302185, 11.0], [379.081604, 525.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 364.0875 Da; putative annotation: N/A; putative formula: C12H20N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_18_HILICneg:scan:14329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326278", "EXTRACTSCAN": "4739", "SCANS": "4739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kj-5912030000-1be288ceda18e1ce86ef"}, "peaks": [[58.2831, 157.0], [59.014198, 521.0], [71.014503, 216.0], [73.0298, 436.0], [89.024803, 330.0], [97.0299, 273.0], [101.024696, 630.0], [105.647797, 153.0], [113.025703, 292.0], [119.036697, 152.0], [139.843506, 149.0], [143.036102, 149.0], [161.045593, 999.0], [162.050003, 154.0], [163.048798, 291.0], [179.056198, 313.0], [181.506805, 137.0], [221.066696, 574.0], [341.112305, 223.0], [343.115906, 186.0], [364.814697, 158.0], [385.125092, 358.0], [427.137695, 176.0], [466.712494, 155.0], [546.181702, 226.0], [547.181885, 825.0], [589.196289, 218.0], [705.19989, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 221.9405 Da; putative annotation: N/A; putative formula: C4H2N2O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326279", "EXTRACTSCAN": "4740", "SCANS": "4740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4r-6900000000-27eaafbc7cc9dbff8751"}, "peaks": [[41.000801, 11.0], [43.016399, 16.0], [44.996498, 41.0], [56.9967, 11.0], [59.0121, 345.0], [69.033897, 16.0], [71.013, 251.0], [72.8078, 11.0], [73.028603, 370.0], [78.955803, 11.0], [81.032303, 101.0], [83.010101, 50.0], [85.027397, 16.0], [87.005997, 54.0], [89.021896, 993.0], [95.008003, 11.0], [97.026802, 416.0], [99.041603, 16.0], [101.022102, 999.0], [101.932404, 11.0], [107.040398, 11.0], [112.6772, 11.0], [113.022102, 335.0], [115.037498, 129.0], [118.668297, 16.0], [119.031403, 367.0], [125.023399, 55.0], [131.035507, 58.0], [143.032394, 210.0], [149.042496, 59.0], [161.044693, 611.0], [178.884094, 162.0], [179.053299, 650.0], [179.881699, 231.0], [180.899094, 22.0], [181.892807, 16.0], [221.068893, 50.0], [229.008301, 11.0], [263.093109, 11.0], [281.091492, 11.0], [328.925507, 11.0], [341.107513, 379.0], [400.980408, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:33:scan:3172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326280", "EXTRACTSCAN": "4741", "SCANS": "4741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1890000000-79984bc874ae4add44f1"}, "peaks": [[70.030098, 76.0], [71.014198, 16.0], [71.050499, 30.0], [87.057098, 32.0], [99.046303, 18.0], [116.072998, 14.0], [118.034401, 53.0], [128.072403, 60.0], [129.056503, 11.0], [129.067703, 39.0], [130.0336, 139.0], [146.082108, 761.0], [147.059494, 47.0], [189.068802, 26.0], [199.107895, 12.0], [217.118805, 234.0], [259.112091, 41.0], [277.123108, 999.0], [319.133911, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 113.9934 Da; putative annotation: N/A; putative formula: C8H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326281", "EXTRACTSCAN": "4742", "SCANS": "4742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xs-2903200000-ef0a5dce9f573ef278a5"}, "peaks": [[56.411301, 21.0], [57.033199, 36.0], [68.9944, 327.0], [72.412903, 21.0], [75.484802, 20.0], [75.8311, 22.0], [84.124496, 20.0], [95.278397, 22.0], [109.028503, 44.0], [112.984398, 999.0], [121.028198, 97.0], [126.699097, 22.0], [128.070694, 30.0], [141.256699, 22.0], [145.293793, 24.0], [165.054901, 665.0], [179.070496, 220.0], [180.211304, 26.0], [223.097595, 45.0], [317.52121, 25.0], [334.665009, 28.0], [345.134888, 703.0], [346.138489, 49.0], [366.197693, 24.0], [420.815186, 25.0], [454.579987, 25.0], [459.16571, 31.0], [459.223114, 47.0], [459.286102, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 676.2007 Da; putative annotation: N/A; putative formula: C46H32N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326282", "EXTRACTSCAN": "4743", "SCANS": "4743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-7900000000-f93d0e1c3cf0e811fd18"}, "peaks": [[55.894699, 36.0], [59.012501, 623.0], [62.588001, 36.0], [71.012497, 473.0], [73.028, 73.0], [74.358498, 43.0], [81.590897, 42.0], [87.007401, 98.0], [89.023102, 999.0], [89.621902, 47.0], [92.5354, 48.0], [101.023201, 496.0], [105.166901, 48.0], [112.984596, 58.0], [113.0233, 314.0], [119.033997, 309.0], [125.023903, 55.0], [131.033798, 176.0], [131.103302, 55.0], [133.865799, 47.0], [136.032196, 45.0], [143.033707, 124.0], [161.044998, 167.0], [179.055496, 943.0], [207.302399, 44.0], [221.067093, 196.0], [248.791702, 57.0], [347.055206, 62.0], [612.642212, 63.0], [755.499084, 55.0], [853.783997, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 298.1341 Da; putative annotation: N/A; putative formula: C15H23O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.30.WWC5_neg:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326283", "EXTRACTSCAN": "4744", "SCANS": "4744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1910000000-ccf1f1b992869d95c8fa"}, "peaks": [[83.050499, 17.0], [85.029297, 12.0], [93.0345, 150.0], [99.0084, 24.0], [99.044899, 24.0], [111.045097, 87.0], [129.019608, 14.0], [137.024597, 104.0], [143.0354, 21.0], [155.035294, 49.0], [173.0457, 999.0], [174.049301, 77.0], [175.025101, 30.0], [175.0504, 11.0], [179.056, 12.0], [295.067291, 21.0], [297.119598, 164.0], [298.122803, 22.0], [471.172485, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 118.0625 Da; putative annotation: N/A; putative formula: C5H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-04h-2_IR002__373:scan:3050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326284", "EXTRACTSCAN": "4745", "SCANS": "4745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9610000000-089851f5c9fa1b54cf4a"}, "peaks": [[54.293999, 86.0], [58.003899, 96.0], [59.012001, 860.0], [71.012001, 999.0], [73.027802, 132.0], [73.718102, 91.0], [83.0121, 98.0], [85.027397, 133.0], [89.022598, 229.0], [101.022598, 579.0], [107.273499, 97.0], [113.022903, 114.0], [115.169098, 103.0], [128.984604, 100.0], [135.064804, 415.0], [137.8022, 96.0], [175.370193, 102.0], [177.403, 133.0], [179.534607, 106.0], [188.872498, 98.0], [197.488693, 129.0], [237.741898, 107.0], [297.120209, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 551.4916 Da; putative annotation: N/A; putative formula: C34H65NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.548000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:7338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326285", "EXTRACTSCAN": "4746", "SCANS": "4746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pir-9300020200-fbcab66d88744a38882c"}, "peaks": [[55.017601, 14.0], [57.033199, 18.0], [58.004601, 25.0], [59.012501, 999.0], [59.015202, 15.0], [59.027, 11.0], [61.163601, 14.0], [61.166599, 26.0], [61.986801, 22.0], [63.1674, 12.0], [71.012497, 531.0], [71.048798, 16.0], [72.991798, 51.0], [75.007301, 30.0], [81.169502, 14.0], [81.174599, 37.0], [83.012398, 28.0], [85.028099, 83.0], [86.0597, 27.0], [87.007301, 27.0], [89.023102, 341.0], [95.012497, 34.0], [96.780998, 27.0], [101.023102, 280.0], [113.0158, 11.0], [113.023003, 144.0], [115.919098, 25.0], [119.033501, 199.0], [131.033203, 26.0], [143.033493, 51.0], [149.044205, 18.0], [155.142197, 14.0], [161.043793, 32.0], [179.054794, 103.0], [183.174393, 11.0], [211.205902, 109.0], [239.199905, 19.0], [257.212494, 63.0], [282.243195, 25.0], [310.273102, 12.0], [320.261688, 13.0], [525.842773, 10.0], [532.473083, 40.0], [550.484375, 479.0], [551.490723, 14.0], [568.494324, 174.0], [654.608276, 14.0], [730.547974, 707.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 152.0486 Da; putative annotation: N/A; putative formula: C9H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:1150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326286", "EXTRACTSCAN": "4747", "SCANS": "4747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-5290480000-5d3e27f724ad05611887"}, "peaks": [[51.345299, 22.0], [57.025398, 18.0], [59.013199, 102.0], [71.013298, 136.0], [73.029099, 45.0], [85.029198, 54.0], [86.793503, 25.0], [89.024101, 150.0], [93.8993, 21.0], [99.008598, 62.0], [101.024399, 205.0], [113.024498, 50.0], [115.040199, 31.0], [125.024399, 24.0], [131.035507, 22.0], [136.337402, 22.0], [202.453705, 23.0], [204.188995, 25.0], [233.067993, 48.0], [278.079193, 25.0], [299.1651, 964.0], [461.218414, 573.0], [593.260376, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (delta mass: 46.016 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C6_RC6_01_8480:scan:351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326287", "EXTRACTSCAN": "4748", "SCANS": "4748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0010290000-a151914a1649fd688654"}, "peaks": [[101.023697, 25.0], [107.535004, 11.0], [115.0411, 14.0], [125.023903, 25.0], [141.053894, 10.0], [174.954803, 17.0], [270.886292, 20.0], [281.154114, 11.0], [299.168213, 185.0], [300.447998, 16.0], [302.32489, 13.0], [460.674408, 13.0], [461.21759, 239.0], [593.164429, 12.0], [593.261719, 999.0], [594.272217, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00377 Yohimbinic acid (delta mass: 18.0203 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:036_p16_24h_VC_UR_Claudia_r1_DDA_NEG:scan:885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326288", "EXTRACTSCAN": "4749", "SCANS": "4749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2529000000-f7ade9e999b1a5baab71"}, "peaks": [[85.341103, 24.0], [85.350197, 34.0], [94.870102, 24.0], [95.587997, 36.0], [95.614799, 50.0], [95.628502, 37.0], [95.635902, 31.0], [95.6549, 21.0], [95.665901, 36.0], [95.691803, 24.0], [95.698402, 29.0], [95.708, 19.0], [95.726196, 24.0], [95.753197, 27.0], [111.081703, 53.0], [120.069603, 28.0], [133.534393, 39.0], [133.546707, 28.0], [133.573196, 20.0], [133.594894, 24.0], [133.602707, 24.0], [133.625397, 28.0], [133.675003, 25.0], [138.740707, 19.0], [142.893295, 31.0], [167.876602, 21.0], [183.102707, 86.0], [199.114502, 24.0], [199.458496, 21.0], [199.478394, 35.0], [199.532593, 33.0], [199.562302, 33.0], [199.580002, 20.0], [199.627304, 35.0], [199.710297, 29.0], [199.923599, 55.0], [207.2556, 34.0], [262.309814, 25.0], [270.155396, 44.0], [273.600586, 23.0], [277.180603, 57.0], [283.851715, 57.0], [295.191711, 79.0], [329.881287, 30.0], [339.180908, 999.0], [341.347412, 40.0], [341.386902, 95.0], [342.607513, 38.0], [349.034698, 23.0], [352.859192, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cynarin (delta mass: 192.0629 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:6061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326289", "EXTRACTSCAN": "4750", "SCANS": "4750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-2901000000-385d8e27f100a8ec6810"}, "peaks": [[51.9254, 49.0], [56.180698, 52.0], [57.054798, 50.0], [57.8727, 47.0], [69.956596, 54.0], [70.237198, 69.0], [71.425201, 56.0], [81.674698, 63.0], [84.596901, 68.0], [91.261101, 56.0], [91.913002, 235.0], [108.180298, 55.0], [110.079201, 59.0], [119.818604, 59.0], [124.226799, 58.0], [128.114594, 61.0], [135.0448, 313.0], [140.212708, 59.0], [142.929398, 63.0], [148.236206, 67.0], [153.730499, 73.0], [173.044998, 88.0], [179.034805, 916.0], [182.110992, 63.0], [191.055893, 999.0], [192.059906, 74.0], [217.890701, 77.0], [300.99881, 110.0], [353.088104, 231.0], [389.752014, 70.0], [390.272614, 81.0], [393.72821, 72.0], [394.916107, 67.0], [402.786194, 72.0], [450.201294, 69.0], [491.670502, 74.0], [556.201782, 90.0], [611.052429, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 16.0939 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_30:scan:30869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326290", "EXTRACTSCAN": "4751", "SCANS": "4751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0049000000-88840671664f1a9893c0"}, "peaks": [[295.237793, 691.0], [296.240509, 999.0], [313.2547, 567.0], [313.257599, 467.0], [313.257599, 706.0], [314.253815, 457.0], [331.267303, 656.0], [343.158905, 527.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 46.9311 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081163:pool_51_MSMS2neg:scan:492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326291", "EXTRACTSCAN": "4752", "SCANS": "4752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-1009000000-172a8576bad99dcea667"}, "peaks": [[74.990501, 24.0], [89.023102, 33.0], [89.023903, 52.0], [89.024696, 51.0], [89.025497, 33.0], [90.859703, 25.0], [90.860603, 24.0], [96.957397, 27.0], [96.958298, 82.0], [96.959198, 140.0], [96.960098, 174.0], [96.960999, 131.0], [96.961899, 76.0], [96.962799, 27.0], [119.033203, 22.0], [119.034401, 34.0], [119.035599, 33.0], [161.044601, 22.0], [161.0466, 21.0], [179.050903, 50.0], [179.053207, 96.0], [179.055496, 140.0], [179.057693, 127.0], [179.059998, 79.0], [179.062302, 35.0], [341.084503, 40.0], [341.090515, 137.0], [341.096405, 424.0], [341.102386, 745.0], [341.108398, 999.0], [341.114288, 808.0], [341.1203, 480.0], [341.126312, 173.0], [341.132294, 46.0], [342.096008, 45.0], [342.10199, 104.0], [342.108002, 168.0], [342.114014, 185.0], [342.119995, 126.0], [342.126007, 66.0], [343.112, 24.0], [343.118011, 22.0], [388.009888, 31.0], [388.01709, 109.0], [388.024414, 293.0], [388.031586, 491.0], [388.03891, 600.0], [388.046112, 443.0], [388.053406, 250.0], [388.060608, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 531.2103 Da; putative annotation: N/A; putative formula: C27H33NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "710.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_C1:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326292", "EXTRACTSCAN": "4753", "SCANS": "4753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9701000000-5aec6dbaf06873d1ab81"}, "peaks": [[59.0103, 23.0], [59.013199, 400.0], [64.389801, 10.0], [71.013298, 350.0], [73.028999, 16.0], [85.029099, 29.0], [85.984703, 13.0], [87.008301, 31.0], [89.024101, 999.0], [101.0243, 298.0], [104.267899, 12.0], [106.5989, 10.0], [113.024498, 264.0], [119.035004, 362.0], [125.024002, 12.0], [131.035202, 65.0], [143.035004, 113.0], [149.045807, 33.0], [161.045502, 111.0], [179.056198, 357.0], [190.041199, 11.0], [311.092194, 32.0], [326.116302, 79.0], [341.139587, 295.0], [514.773987, 12.0], [594.259521, 14.0], [618.929871, 13.0], [662.677917, 12.0], [668.885681, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 489.3815 Da; putative annotation: N/A; putative formula: C30H51NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "668.438000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E11:scan:2025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326293", "EXTRACTSCAN": "4754", "SCANS": "4754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9500102000-2729b35d362170fcb037"}, "peaks": [[59.013199, 734.0], [71.013397, 525.0], [89.024399, 999.0], [90.672401, 250.0], [91.771896, 290.0], [92.150597, 301.0], [93.061302, 302.0], [101.024803, 428.0], [113.025101, 409.0], [119.035103, 572.0], [157.817703, 342.0], [161.048904, 285.0], [227.363403, 305.0], [421.037201, 357.0], [482.643585, 391.0], [533.42157, 334.0], [624.901978, 358.0], [625.439575, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 934.5711 Da; putative annotation: N/A; putative formula: C42H74N14O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1291.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:7997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326294", "EXTRACTSCAN": "4755", "SCANS": "4755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-d7d5f440a24b09197087"}, "peaks": [[179.108307, 27.0], [191.106903, 32.0], [245.156906, 14.0], [295.2052, 11.0], [311.202301, 29.0], [313.218292, 148.0], [339.198212, 116.0], [357.208496, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 403.0449 Da; putative annotation: N/A; putative formula: C21H13N3O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH4_3:scan:814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326295", "EXTRACTSCAN": "4756", "SCANS": "4756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2359000000-af2065b916496796f32d"}, "peaks": [[61.544201, 30.0], [65.192497, 34.0], [71.814796, 60.0], [72.626801, 31.0], [74.447403, 27.0], [96.958298, 212.0], [110.509903, 30.0], [128.034393, 95.0], [139.092606, 30.0], [143.044693, 134.0], [143.537506, 28.0], [160.007706, 66.0], [176.073807, 30.0], [177.032806, 30.0], [179.044907, 42.0], [197.055603, 30.0], [210.086395, 56.0], [254.077896, 153.0], [272.087494, 452.0], [273.094696, 30.0], [288.066193, 62.0], [304.062012, 124.0], [306.078094, 999.0], [307.076508, 43.0], [338.050415, 31.0], [611.138916, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:3285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326296", "EXTRACTSCAN": "4757", "SCANS": "4757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0910000000-110a160314cb37bd8b27"}, "peaks": [[64.668999, 23.0], [80.759598, 33.0], [100.953796, 69.0], [116.948997, 38.0], [128.051102, 203.0], [130.066101, 241.0], [135.247604, 23.0], [139.113403, 95.0], [144.943893, 91.0], [158.044403, 36.0], [158.061005, 999.0], [172.938904, 41.0], [183.103104, 66.0], [200.986801, 107.0], [201.066498, 125.0], [201.112701, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 175.9981 Da; putative annotation: N/A; putative formula: C4H5N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:PLASMA_Frag_neg_NEG:scan:1478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326297", "EXTRACTSCAN": "4758", "SCANS": "4758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1900000000-ebe8785b7e5e0c0a0b4c"}, "peaks": [[74.023903, 91.0], [74.0242, 106.0], [74.024498, 75.0], [78.958397, 68.0], [78.958801, 65.0], [84.044197, 68.0], [84.044502, 145.0], [84.044899, 227.0], [84.045303, 232.0], [84.045601, 151.0], [84.045998, 74.0], [98.0242, 63.0], [98.024597, 72.0], [101.071602, 102.0], [101.072098, 113.0], [101.072601, 77.0], [107.024902, 79.0], [107.025398, 72.0], [107.050102, 73.0], [107.050598, 67.0], [109.040199, 109.0], [109.040703, 151.0], [109.041199, 127.0], [109.041801, 76.0], [125.034798, 103.0], [125.0354, 154.0], [125.036102, 143.0], [125.036697, 89.0], [127.049103, 107.0], [127.049797, 356.0], [127.050499, 680.0], [127.051201, 999.0], [127.051903, 915.0], [127.052498, 568.0], [127.0532, 248.0], [127.053902, 67.0], [128.033401, 65.0], [128.033997, 195.0], [128.034698, 333.0], [128.0354, 431.0], [128.036102, 335.0], [128.036804, 195.0], [128.037506, 64.0], [145.059601, 164.0], [145.060394, 448.0], [145.061203, 753.0], [145.061996, 928.0], [145.062897, 690.0], [145.063705, 390.0], [145.064499, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(2-Methoxyethyl)-1H-indole-2-carboxylic acid (delta mass: 219.1029 Da; putative annotation: N/A; putative formula: C9H18NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8504:scan:327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326298", "EXTRACTSCAN": "4759", "SCANS": "4759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0290000000-d1766103a7ddf525a599"}, "peaks": [[116.049301, 77.0], [142.065308, 23.0], [144.079407, 66.0], [156.079407, 44.0], [157.056595, 40.0], [218.082596, 999.0], [218.412598, 14.0], [243.035004, 22.0], [349.213806, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-(3-Octyl-2-oxiranyl)octanoic acid (delta mass: 197.0403 Da; putative annotation: N/A; putative formula: C12H8NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_42_NEG_fotoquimica_escuro_MB3_30minTPP:scan:704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326299", "EXTRACTSCAN": "4760", "SCANS": "4760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0190000000-b19e0275a6423b2cc9eb"}, "peaks": [[59.012901, 21.0], [61.986698, 16.0], [78.957199, 27.0], [92.928001, 12.0], [140.008301, 34.0], [155.106506, 133.0], [171.104996, 143.0], [196.035797, 54.0], [214.056198, 44.0], [261.223297, 55.0], [279.230408, 638.0], [295.21701, 37.0], [295.236298, 24.0], [297.242004, 999.0], [336.917206, 26.0], [394.846008, 17.0], [406.805786, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 200.0274 Da; putative annotation: N/A; putative formula: C8H4N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_159:scan:414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326300", "EXTRACTSCAN": "4761", "SCANS": "4761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-106r-9300000000-b3421301b89c65d29845"}, "peaks": [[50.089199, 694.0], [50.091702, 381.0], [50.119301, 186.0], [52.1045, 195.0], [54.270302, 186.0], [59.014099, 999.0], [71.011398, 443.0], [71.015198, 434.0], [80.007698, 224.0], [89.022202, 525.0], [101.026802, 280.0], [113.024597, 389.0], [119.034302, 457.0], [173.612595, 225.0], [174.688995, 217.0], [179.054794, 261.0], [265.662811, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Methyladenine (delta mass: 145.0356 Da; putative annotation: N/A; putative formula: C9H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:1462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326301", "EXTRACTSCAN": "4762", "SCANS": "4762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0910000000-eaee822d95a44c88b5ef"}, "peaks": [[87.053497, 16.0], [89.023201, 160.0], [100.004997, 343.0], [100.042099, 26.0], [106.027298, 85.0], [117.021103, 28.0], [130.085999, 30.0], [131.073898, 20.0], [132.031693, 130.0], [133.040894, 649.0], [144.029297, 105.0], [146.042007, 68.0], [147.592407, 64.0], [148.061203, 999.0], [205.070099, 37.0], [221.066696, 272.0], [235.108505, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 38.3311 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326302", "EXTRACTSCAN": "4763", "SCANS": "4763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1119000000-9f1f5c6b951380191c1f"}, "peaks": [[59.0116, 24.0], [59.013302, 23.0], [66.177498, 18.0], [66.179497, 14.0], [71.011299, 11.0], [71.013298, 16.0], [89.021004, 22.0], [89.0242, 50.0], [101.024101, 16.0], [113.024597, 17.0], [119.034897, 34.0], [123.045097, 13.0], [143.035004, 20.0], [161.044907, 24.0], [179.055801, 191.0], [199.018494, 27.0], [215.032898, 11.0], [217.029999, 209.0], [255.233994, 15.0], [341.10849, 999.0], [342.111603, 34.0], [343.11319, 92.0], [379.081512, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 312.0154 Da; putative annotation: N/A; putative formula: C12H13N2O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_108NEG:scan:5144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326303", "EXTRACTSCAN": "4764", "SCANS": "4764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-28244ea747bae4b75d72"}, "peaks": [[71.014397, 43.0], [72.993797, 23.0], [85.030296, 402.0], [86.0336, 92.0], [89.0252, 23.0], [95.014801, 143.0], [96.017998, 36.0], [99.009598, 11.0], [101.025497, 36.0], [103.004799, 46.0], [113.025497, 999.0], [114.028801, 344.0], [115.0047, 18.0], [131.036301, 56.0], [132.039703, 16.0], [133.015701, 29.0], [157.015793, 14.0], [175.026596, 259.0], [176.030106, 102.0], [193.037399, 185.0], [194.040894, 88.0], [230.040497, 19.0], [231.044098, 25.0], [266.017609, 121.0], [267.020996, 198.0], [293.000885, 12.0], [310.008209, 33.0], [311.0112, 68.0], [487.045593, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Thr (delta mass: 173.9655 Da; putative annotation: N/A; putative formula: C4H3N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_18_EMR_04_34_NG_Hilic_neg-EMR_04_34_NG:scan:1539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326304", "EXTRACTSCAN": "4765", "SCANS": "4765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0590000000-b15c55de5c8f730597d6"}, "peaks": [[74.0242, 12.0], [116.070602, 20.0], [130.086502, 44.0], [143.118103, 66.0], [169.099396, 23.0], [169.1362, 18.0], [187.109299, 491.0], [213.087402, 40.0], [231.099792, 20.0], [231.135895, 999.0], [309.173096, 20.0], [405.189606, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 43.9882 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:33:scan:3163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326305", "EXTRACTSCAN": "4766", "SCANS": "4766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-f5fa1be82bc0c1b581f6"}, "peaks": [[87.925903, 11.0], [92.051201, 16.0], [102.949799, 49.0], [103.921501, 15.0], [116.051903, 13.0], [118.067299, 22.0], [131.037994, 999.0], [132.041199, 41.0], [134.0616, 21.0], [144.044601, 15.0], [145.053101, 31.0], [146.060898, 462.0], [146.938293, 20.0], [147.064301, 19.0], [160.039398, 10.0], [190.047806, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 271.9494 Da; putative annotation: N/A; putative formula: C6H10O4P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE45:scan:4440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326306", "EXTRACTSCAN": "4767", "SCANS": "4767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-3953000000-78b555751d30f897ffda"}, "peaks": [[51.968102, 32.0], [52.817001, 30.0], [57.0341, 163.0], [59.449902, 30.0], [64.027802, 31.0], [64.287498, 28.0], [68.631599, 34.0], [70.9011, 33.0], [74.771103, 26.0], [78.845703, 30.0], [82.155098, 31.0], [86.086601, 31.0], [87.188499, 33.0], [99.255798, 29.0], [103.916702, 27.0], [104.006203, 30.0], [112.985298, 30.0], [116.127899, 33.0], [120.370796, 32.0], [122.059303, 30.0], [135.688507, 30.0], [161.024307, 999.0], [161.275406, 35.0], [174.675797, 38.0], [175.4664, 30.0], [183.468796, 31.0], [209.245407, 120.0], [224.039398, 36.0], [250.063507, 592.0], [297.823608, 30.0], [307.097595, 455.0], [318.720093, 28.0], [353.86911, 31.0], [357.049011, 31.0], [374.463715, 29.0], [400.313812, 32.0], [428.561096, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CP-612372 (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE30:scan:4284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326307", "EXTRACTSCAN": "4768", "SCANS": "4768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1394000000-8928552707d31a2b582c"}, "peaks": [[58.620499, 22.0], [59.809799, 24.0], [63.4305, 24.0], [70.947304, 29.0], [76.308098, 25.0], [80.468903, 24.0], [88.916702, 24.0], [94.0298, 39.0], [95.244797, 28.0], [113.014198, 26.0], [113.781403, 24.0], [118.150299, 27.0], [120.787903, 25.0], [122.024803, 34.0], [133.028107, 125.0], [135.020203, 81.0], [138.019608, 112.0], [140.794296, 27.0], [142.440598, 26.0], [157.959595, 24.0], [174.721207, 27.0], [197.322906, 30.0], [207.7341, 128.0], [223.574295, 31.0], [223.765198, 23.0], [231.453094, 31.0], [237.041397, 27.0], [240.041901, 50.0], [240.587097, 28.0], [241.048996, 63.0], [282.124603, 999.0], [295.204315, 25.0], [301.046906, 28.0], [342.12439, 76.0], [367.119385, 93.0], [368.127502, 35.0], [369.100189, 41.0], [384.729309, 25.0], [385.130188, 423.0], [389.146301, 39.0], [403.142303, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 332.163 Da; putative annotation: N/A; putative formula: C20H28S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:3013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326308", "EXTRACTSCAN": "4769", "SCANS": "4769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9130000000-911de48623c5985d7a2a"}, "peaks": [[59.0126, 999.0], [60.2668, 100.0], [71.012497, 628.0], [72.991798, 133.0], [84.330002, 90.0], [85.028198, 95.0], [89.0233, 442.0], [95.099297, 111.0], [113.023399, 120.0], [135.540695, 90.0], [161.401901, 96.0], [188.123398, 96.0], [243.176193, 108.0], [259.17099, 416.0], [276.589386, 112.0], [287.165588, 465.0], [331.15509, 288.0], [481.207886, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 228.1361 Da; putative annotation: N/A; putative formula: C12H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326309", "EXTRACTSCAN": "4770", "SCANS": "4770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9630000000-6b42404f8af6c249464b"}, "peaks": [[56.5686, 65.0], [57.033298, 103.0], [59.012402, 337.0], [62.9147, 63.0], [69.355904, 64.0], [71.012398, 347.0], [72.991699, 191.0], [75.007103, 173.0], [85.028099, 984.0], [86.785202, 73.0], [87.007301, 424.0], [89.023003, 136.0], [95.012299, 158.0], [95.555099, 61.0], [99.007301, 134.0], [113.023003, 999.0], [115.527702, 66.0], [133.012604, 89.0], [159.029099, 228.0], [165.127808, 273.0], [175.023407, 116.0], [183.137695, 540.0], [204.042206, 362.0], [205.049896, 404.0], [227.128204, 336.0], [227.165802, 118.0], [259.022491, 99.0], [403.064789, 143.0], [403.159088, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 212.069 Da; putative annotation: N/A; putative formula: C11H16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:1915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326310", "EXTRACTSCAN": "4771", "SCANS": "4771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9301000000-8572a892b4751b16c801"}, "peaks": [[52.740601, 47.0], [57.033401, 62.0], [58.6576, 52.0], [59.0126, 999.0], [59.112499, 49.0], [63.1842, 54.0], [63.2999, 54.0], [70.077599, 121.0], [70.081596, 145.0], [71.012604, 671.0], [72.991898, 110.0], [75.9814, 54.0], [77.684196, 53.0], [78.4487, 45.0], [80.441399, 53.0], [81.103401, 56.0], [85.028198, 175.0], [87.0075, 56.0], [89.023201, 355.0], [95.012604, 85.0], [99.0075, 79.0], [101.023201, 232.0], [109.064301, 63.0], [111.0075, 75.0], [113.023102, 246.0], [119.0336, 133.0], [123.080299, 321.0], [137.023407, 67.0], [153.054901, 68.0], [162.892197, 75.0], [179.055603, 140.0], [211.060898, 218.0], [226.846802, 52.0], [340.877594, 51.0], [390.380005, 57.0], [391.077209, 67.0], [391.121399, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 402.1319 Da; putative annotation: N/A; putative formula: C14H30N2O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "708.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326311", "EXTRACTSCAN": "4772", "SCANS": "4772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0789000000-40e6a0543c7790b8bc5d"}, "peaks": [[74.026299, 30.0], [128.034195, 192.0], [135.052597, 41.0], [141.063797, 31.0], [143.047699, 166.0], [145.061493, 16.0], [160.009399, 72.0], [167.044907, 90.0], [177.033905, 122.0], [179.049896, 93.0], [185.057098, 36.0], [210.0802, 76.0], [210.093307, 25.0], [210.099503, 38.0], [242.076294, 14.0], [254.079895, 236.0], [255.070602, 56.0], [272.086914, 315.0], [272.105896, 14.0], [288.064697, 207.0], [306.077393, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 175.0628 Da; putative annotation: N/A; putative formula: C4H10N5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326312", "EXTRACTSCAN": "4773", "SCANS": "4773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdu-6900000000-447d11a7f35f55a91794"}, "peaks": [[50.397202, 45.0], [53.325298, 50.0], [54.913601, 52.0], [55.505001, 51.0], [59.012501, 748.0], [61.121201, 50.0], [65.3414, 55.0], [65.426804, 59.0], [71.012398, 335.0], [73.111298, 58.0], [75.102898, 52.0], [75.1073, 52.0], [75.138603, 58.0], [76.048698, 65.0], [82.028297, 105.0], [82.603203, 56.0], [85.028198, 84.0], [85.793198, 61.0], [89.022903, 761.0], [91.799896, 73.0], [96.080498, 54.0], [101.022797, 257.0], [113.023102, 271.0], [114.054703, 179.0], [119.0336, 235.0], [123.044098, 90.0], [124.047302, 82.0], [128.033997, 999.0], [135.044098, 72.0], [136.046997, 76.0], [147.389008, 61.0], [150.040207, 88.0], [153.054504, 317.0], [154.058197, 325.0], [178.072601, 170.0], [179.033401, 131.0], [180.036804, 88.0], [191.055405, 419.0], [192.058807, 358.0], [239.066193, 198.0], [300.544006, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 194.0427 Da; putative annotation: N/A; putative formula: C6H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E6_509:scan:161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326313", "EXTRACTSCAN": "4774", "SCANS": "4774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-2900000000-5b2a789eecd21189d488"}, "peaks": [[59.013302, 277.0], [71.013496, 70.0], [72.992798, 17.0], [85.029198, 11.0], [89.0242, 62.0], [103.0037, 999.0], [193.0354, 935.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 228.1369 Da; putative annotation: N/A; putative formula: C13H24O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_24NEG:scan:5186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326314", "EXTRACTSCAN": "4775", "SCANS": "4775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3910100000-8cad2fc08dd4b2c40251"}, "peaks": [[51.287601, 13.0], [54.243301, 13.0], [60.425301, 15.0], [63.0947, 11.0], [69.735703, 13.0], [71.013603, 41.0], [72.992996, 33.0], [73.029404, 22.0], [78.670403, 13.0], [85.029602, 343.0], [88.184998, 12.0], [89.024498, 14.0], [89.418999, 13.0], [95.014, 125.0], [100.460503, 13.0], [101.024498, 18.0], [104.344002, 13.0], [113.024597, 999.0], [131.035004, 41.0], [133.014099, 20.0], [137.097397, 19.0], [147.760605, 12.0], [157.014099, 16.0], [165.128799, 123.0], [172.294601, 15.0], [173.473801, 27.0], [175.025208, 341.0], [183.139297, 26.0], [227.117996, 21.0], [227.129593, 277.0], [254.678299, 15.0], [291.801514, 13.0], [403.112091, 17.0], [403.159393, 73.0], [403.198608, 110.0], [403.234589, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 671.5618 Da; putative annotation: N/A; putative formula: C39H78NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.618000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:Blank_NEG_1:scan:5829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326315", "EXTRACTSCAN": "4776", "SCANS": "4776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-9831410040-9a32650c93ae2f2043be"}, "peaks": [[50.511799, 106.0], [59.013802, 601.0], [71.014, 477.0], [78.959198, 125.0], [89.024399, 793.0], [90.998299, 95.0], [101.0242, 491.0], [113.024597, 254.0], [119.035202, 431.0], [122.680801, 109.0], [125.383698, 101.0], [143.035507, 152.0], [152.995895, 268.0], [179.0569, 217.0], [245.323898, 107.0], [253.217896, 743.0], [309.315186, 223.0], [355.322388, 163.0], [410.363586, 999.0], [536.164978, 118.0], [579.540527, 137.0], [626.317871, 118.0], [652.583191, 119.0], [814.641724, 915.0], [850.572083, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 715.9827 Da; putative annotation: N/A; putative formula: C20H23N4O15P3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D2_swab_blank_170406192848:scan:4261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326316", "EXTRACTSCAN": "4777", "SCANS": "4777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9512100010-440bee5a74608a5762e1"}, "peaks": [[50.3578, 36.0], [51.5518, 43.0], [54.6973, 38.0], [59.013199, 999.0], [61.987499, 112.0], [64.962898, 47.0], [65.708801, 40.0], [65.712303, 45.0], [65.817001, 41.0], [68.994904, 75.0], [71.0131, 799.0], [83.013496, 49.0], [85.028801, 73.0], [89.0242, 926.0], [90.492996, 43.0], [90.999702, 205.0], [97.862503, 42.0], [100.9608, 315.0], [101.0242, 647.0], [112.985901, 174.0], [113.024399, 364.0], [118.873596, 45.0], [119.034599, 359.0], [127.000603, 51.0], [131.035095, 52.0], [143.035095, 72.0], [179.055405, 222.0], [196.072098, 48.0], [204.334793, 52.0], [216.566101, 58.0], [220.119003, 48.0], [281.938995, 360.0], [300.866394, 48.0], [315.943695, 175.0], [337.349609, 350.0], [338.349915, 55.0], [339.325714, 51.0], [343.369385, 55.0], [383.350189, 85.0], [438.400391, 547.0], [439.401886, 157.0], [459.786102, 53.0], [543.963379, 52.0], [783.13147, 55.0], [805.987671, 191.0], [806.987, 98.0], [858.660278, 80.0], [859.663574, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methoxycinnamic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep2:scan:1381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326317", "EXTRACTSCAN": "4778", "SCANS": "4778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-daf1ec552a6ddf573d2b"}, "peaks": [[115.055298, 43.0], [117.034599, 14.0], [131.050201, 22.0], [133.065903, 24.0], [145.029495, 47.0], [162.032196, 23.0], [177.055603, 999.0], [177.091904, 15.0], [178.059006, 10.0], [202.078796, 23.0], [221.045502, 63.0], [221.0811, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chlorthalidone (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.983000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_77NEG:scan:4643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326318", "EXTRACTSCAN": "4779", "SCANS": "4779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1908000000-ec8548fd72f55bca71f3"}, "peaks": [[75.008904, 13.0], [77.965797, 11.0], [79.9814, 62.0], [85.0299, 69.0], [95.014099, 24.0], [99.009003, 19.0], [113.024902, 138.0], [126.012001, 24.0], [146.025406, 438.0], [153.092896, 62.0], [153.997406, 18.0], [169.417999, 10.0], [173.475906, 21.0], [174.957001, 23.0], [175.025604, 24.0], [189.974503, 396.0], [193.036301, 14.0], [197.082901, 36.0], [235.052704, 12.0], [256.018585, 17.0], [283.019714, 43.0], [304.915009, 19.0], [318.997009, 95.0], [337.007599, 999.0], [372.983398, 19.0], [373.116302, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Pro-Ile (delta mass: 67.9884 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089765:B4:scan:1605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326319", "EXTRACTSCAN": "4780", "SCANS": "4780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0958000000-33505f2512d07d226144"}, "peaks": [[53.242802, 15.0], [58.2733, 15.0], [70.485298, 18.0], [116.071602, 21.0], [116.261299, 17.0], [129.103104, 31.0], [130.087296, 410.0], [144.996307, 19.0], [155.119293, 38.0], [158.4319, 20.0], [161.386307, 18.0], [164.927505, 49.0], [169.134796, 25.0], [181.134506, 44.0], [183.150299, 429.0], [184.152802, 20.0], [185.072403, 26.0], [195.113602, 21.0], [201.750107, 18.0], [203.412598, 22.0], [209.129303, 109.0], [211.144501, 22.0], [213.124802, 182.0], [225.159302, 23.0], [227.140594, 183.0], [296.236786, 111.0], [335.083893, 32.0], [340.225006, 999.0], [341.2258, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Oxo-10(E),12(E)-octadecadienoic acid (delta mass: 330.2404 Da; putative annotation: N/A; putative formula: C18H34O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.453000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088216:01003-099-2:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326320", "EXTRACTSCAN": "4781", "SCANS": "4781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-fcf3821f17163047ceb5"}, "peaks": [[59.012199, 13.0], [60.044701, 48.0], [113.095703, 35.0], [120.095001, 11.0], [125.095596, 25.0], [137.095703, 47.0], [139.075394, 17.0], [153.127701, 52.0], [163.112396, 15.0], [167.106293, 11.0], [180.469894, 10.0], [185.117401, 61.0], [195.139008, 14.0], [197.116501, 35.0], [249.222702, 59.0], [275.201599, 21.0], [293.212097, 999.0], [311.168304, 86.0], [398.982208, 12.0], [463.568604, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 458.3765 Da; putative annotation: N/A; putative formula: C30H50O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097061_n:scan:2398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326321", "EXTRACTSCAN": "4782", "SCANS": "4782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9720000000-55015d8e75f942b5c28d"}, "peaks": [[54.270401, 103.0], [59.012299, 776.0], [64.574097, 97.0], [71.012398, 551.0], [72.7836, 128.0], [72.991402, 144.0], [78.504601, 107.0], [89.022903, 999.0], [101.022903, 480.0], [112.984497, 224.0], [113.023003, 401.0], [119.033203, 295.0], [122.397202, 127.0], [143.034195, 170.0], [171.1017, 482.0], [176.239899, 129.0], [179.055603, 206.0], [229.890594, 125.0], [255.233505, 389.0], [297.244507, 224.0], [329.520111, 139.0], [547.468323, 137.0], [557.972778, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 416.1309 Da; putative annotation: N/A; putative formula: C12H25N4O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098376_n:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326322", "EXTRACTSCAN": "4783", "SCANS": "4783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l2-0900000000-0a34f8861da54fffc604"}, "peaks": [[52.876701, 14.0], [54.391102, 13.0], [59.012299, 68.0], [60.6903, 15.0], [62.879101, 15.0], [63.945702, 16.0], [71.012199, 43.0], [85.028198, 22.0], [89.022903, 52.0], [101.022598, 25.0], [108.019897, 18.0], [109.028099, 20.0], [113.023201, 30.0], [121.028198, 28.0], [123.007698, 21.0], [123.043602, 104.0], [125.023201, 47.0], [137.023804, 20.0], [138.031097, 77.0], [139.039001, 68.0], [152.010193, 37.0], [153.054398, 116.0], [162.031906, 18.0], [165.054901, 33.0], [166.594193, 19.0], [166.997498, 21.0], [167.033905, 744.0], [175.409897, 16.0], [181.0504, 42.0], [182.021194, 335.0], [183.029007, 168.0], [195.065506, 36.0], [196.037598, 79.0], [197.0448, 999.0], [199.024796, 20.0], [211.060593, 123.0], [239.055603, 21.0], [257.067108, 74.0], [258.941315, 19.0], [300.401611, 19.0], [311.076111, 22.0], [327.071594, 158.0], [341.088989, 41.0], [399.888092, 18.0], [401.108398, 83.0], [415.784607, 20.0], [440.147003, 19.0], [473.196198, 18.0], [539.146484, 49.0], [613.180176, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097153_n:scan:1317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326323", "EXTRACTSCAN": "4784", "SCANS": "4784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5250920000-940768315ffa5a17d44b"}, "peaks": [[50.106899, 50.0], [53.9552, 59.0], [55.326599, 60.0], [59.047298, 49.0], [71.012299, 99.0], [72.105499, 68.0], [72.569901, 65.0], [73.028198, 59.0], [77.441002, 66.0], [89.0233, 56.0], [96.958801, 69.0], [101.023102, 144.0], [114.586403, 61.0], [119.405296, 59.0], [169.085999, 131.0], [299.166199, 754.0], [413.939911, 65.0], [439.275085, 114.0], [451.316498, 70.0], [461.217712, 999.0], [507.203613, 116.0], [507.280914, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Dec-9-enyl-3-hydroxypentanedioic acid (delta mass: 268.1676 Da; putative annotation: 2-Dec-9-enyl-3-hydroxypentanedioic acid; putative formula: C15H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:4757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326324", "EXTRACTSCAN": "4785", "SCANS": "4785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0190000000-f46dfe2003e381bc9ef7"}, "peaks": [[87.007301, 127.0], [102.955498, 11.0], [181.158997, 86.0], [197.154099, 99.0], [223.169907, 999.0], [225.149094, 13.0], [285.170593, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 388.1725 Da; putative annotation: (4E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethyldec-4-enedioic acid; putative formula: C18H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326325", "EXTRACTSCAN": "4786", "SCANS": "4786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7923000000-32ac484766c7f62c5e69"}, "peaks": [[57.0331, 15.0], [59.009399, 17.0], [59.012501, 578.0], [59.015598, 14.0], [71.012398, 165.0], [72.991699, 52.0], [73.027901, 19.0], [75.007301, 161.0], [83.012398, 12.0], [85.028, 219.0], [87.007401, 56.0], [89.023003, 230.0], [95.012497, 48.0], [99.007401, 93.0], [101.023102, 122.0], [103.002098, 49.0], [109.028, 13.0], [113.023003, 386.0], [115.002701, 32.0], [117.017899, 56.0], [119.0336, 72.0], [121.028099, 999.0], [121.037201, 20.0], [122.031502, 26.0], [129.018097, 23.0], [131.033707, 19.0], [157.012299, 16.0], [161.0448, 11.0], [163.111603, 62.0], [175.024902, 18.0], [193.034805, 10.0], [207.101807, 138.0], [231.049698, 36.0], [249.060898, 239.0], [249.084793, 15.0], [250.065994, 17.0], [353.087585, 13.0], [371.0979, 315.0], [372.101105, 22.0], [387.115204, 14.0], [387.165588, 431.0], [388.169312, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 358.1262 Da; putative annotation: Mussaenosidic acid; putative formula: C16H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326326", "EXTRACTSCAN": "4787", "SCANS": "4787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9500040000-2da626da1407c01f58e9"}, "peaks": [[58.004501, 14.0], [59.012501, 809.0], [59.6884, 54.0], [69.033096, 12.0], [71.012497, 420.0], [71.370399, 14.0], [72.991699, 23.0], [73.028, 16.0], [83.012398, 16.0], [85.028099, 82.0], [87.007202, 25.0], [89.0177, 17.0], [89.023003, 283.0], [95.012398, 26.0], [101.023003, 161.0], [107.048798, 219.0], [113.022903, 112.0], [119.033302, 125.0], [131.033493, 17.0], [133.064102, 23.0], [143.033401, 36.0], [149.044495, 13.0], [151.074707, 25.0], [161.044296, 61.0], [179.054794, 256.0], [195.065308, 20.0], [331.139496, 69.0], [357.1185, 24.0], [375.129089, 105.0], [493.188293, 17.0], [537.182129, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 198.0907 Da; putative annotation: 3-Oxo-1,8-octanedicarboxylic acid; putative formula: C10H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326327", "EXTRACTSCAN": "4788", "SCANS": "4788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-4900000000-f9f1c0282b1df6472d8d"}, "peaks": [[59.014099, 472.0], [71.014198, 204.0], [85.0299, 32.0], [89.024803, 330.0], [95.014397, 11.0], [101.024902, 173.0], [113.024902, 114.0], [119.035599, 146.0], [135.082306, 52.0], [149.046295, 14.0], [153.092804, 727.0], [161.046402, 13.0], [179.055695, 17.0], [179.073395, 12.0], [197.082794, 999.0], [333.047791, 20.0], [349.040405, 24.0], [377.037506, 23.0], [377.144287, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 256.1671 Da; putative annotation: N/A; putative formula: C14H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326328", "EXTRACTSCAN": "4789", "SCANS": "4789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4946100000-5c9bec6c5e8f18694f71"}, "peaks": [[50.622898, 20.0], [53.941898, 19.0], [59.013599, 47.0], [71.013702, 83.0], [72.992996, 30.0], [75.008698, 102.0], [84.741699, 19.0], [85.029404, 183.0], [87.008698, 43.0], [88.020401, 20.0], [88.643097, 20.0], [89.0242, 34.0], [95.013702, 39.0], [96.960197, 29.0], [99.008698, 62.0], [103.0037, 72.0], [113.024498, 808.0], [129.019104, 40.0], [129.959793, 21.0], [131.034103, 32.0], [154.996002, 28.0], [157.014603, 36.0], [166.871704, 24.0], [175.024796, 249.0], [187.134293, 35.0], [193.035202, 111.0], [209.155899, 26.0], [224.230606, 23.0], [255.068207, 59.0], [255.160294, 594.0], [255.600601, 24.0], [336.466095, 22.0], [363.165985, 999.0], [385.148407, 44.0], [431.189514, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 520.3052 Da; putative annotation: N/A; putative formula: C30H40N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326329", "EXTRACTSCAN": "4790", "SCANS": "4790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umr-7912002000-2c0c156035170bd68568"}, "peaks": [[59.0126, 299.0], [71.012604, 896.0], [73.028099, 44.0], [81.263496, 18.0], [85.028099, 49.0], [87.0075, 41.0], [89.023201, 680.0], [97.064499, 60.0], [101.0233, 250.0], [113.0233, 222.0], [115.141403, 18.0], [119.033897, 309.0], [122.226097, 17.0], [131.033707, 46.0], [143.024796, 21.0], [143.034195, 141.0], [149.044098, 36.0], [161.0448, 310.0], [179.055496, 999.0], [181.070908, 28.0], [283.169098, 31.0], [299.165314, 274.0], [301.181091, 285.0], [306.408691, 20.0], [322.215515, 21.0], [327.232788, 57.0], [341.212494, 31.0], [345.17041, 25.0], [345.243011, 71.0], [359.221405, 64.0], [381.243988, 89.0], [399.254395, 117.0], [417.263702, 31.0], [434.627808, 20.0], [609.326599, 32.0], [617.336792, 29.0], [635.340393, 25.0], [644.517822, 20.0], [653.354614, 465.0], [699.354309, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 170.1307 Da; putative annotation: N/A; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326330", "EXTRACTSCAN": "4791", "SCANS": "4791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9701000000-5a5e1e7243b77cd7b0a1"}, "peaks": [[57.487202, 13.0], [58.004601, 42.0], [59.012501, 508.0], [67.9151, 12.0], [68.014198, 41.0], [68.017502, 12.0], [71.012497, 544.0], [72.991699, 28.0], [81.546997, 10.0], [85.028198, 46.0], [87.007301, 15.0], [89.023003, 911.0], [101.023102, 83.0], [113.023102, 126.0], [119.033798, 32.0], [129.261703, 11.0], [131.0336, 182.0], [149.044403, 262.0], [169.122406, 999.0], [170.567093, 12.0], [187.132904, 32.0], [195.693802, 11.0], [301.147705, 16.0], [309.68161, 11.0], [319.119598, 23.0], [319.177795, 305.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of naringin CollisionEnergy:102040 (delta mass: 580.186 Da; putative annotation: N/A; putative formula: C34H24N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1159.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C9_GC9_01_3119:scan:224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326331", "EXTRACTSCAN": "4792", "SCANS": "4792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0650190000-f7f697fa0d0c8093ba92"}, "peaks": [[93.033997, 16.0], [105.018097, 15.0], [107.011497, 17.0], [119.0495, 86.0], [125.013298, 27.0], [145.027206, 14.0], [151.003601, 588.0], [151.073502, 30.0], [152.005096, 41.0], [165.018906, 35.0], [169.009903, 13.0], [177.017395, 43.0], [177.900299, 22.0], [188.018005, 10.0], [193.013, 37.0], [205.008896, 20.0], [217.020401, 19.0], [229.046005, 14.0], [236.908203, 22.0], [237.110397, 29.0], [238.945404, 13.0], [239.012604, 13.0], [239.090698, 73.0], [239.172104, 23.0], [240.090302, 12.0], [253.876694, 17.0], [271.060303, 479.0], [272.067596, 29.0], [295.071411, 25.0], [301.583099, 12.0], [313.064911, 32.0], [339.074188, 44.0], [373.093597, 33.0], [435.150696, 11.0], [459.109802, 142.0], [460.134613, 37.0], [579.064819, 22.0], [579.172913, 999.0], [580.178284, 245.0], [581.166687, 16.0], [583.616577, 15.0], [612.183899, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Malformin C (delta mass: 575.2371 Da; putative annotation: N/A; putative formula: C22H37N7O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_BE6_01_3272:scan:352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326332", "EXTRACTSCAN": "4793", "SCANS": "4793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0201490000-38cb8bc92d8f3656b1bd"}, "peaks": [[109.041603, 26.0], [126.001297, 29.0], [140.070801, 11.0], [141.066803, 152.0], [143.027496, 51.0], [155.0802, 20.0], [167.082993, 13.0], [181.097595, 22.0], [210.0896, 15.0], [211.145203, 33.0], [234.093704, 11.0], [251.114502, 14.0], [253.133698, 14.0], [254.152893, 14.0], [306.218597, 14.0], [350.210388, 12.0], [367.235107, 137.0], [419.231201, 12.0], [451.2388, 96.0], [452.234589, 27.0], [460.256195, 63.0], [462.273499, 96.0], [494.243103, 207.0], [495.248901, 47.0], [528.231812, 999.0], [529.233276, 174.0], [530.231873, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 42.0099 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E9_NEG:scan:789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326333", "EXTRACTSCAN": "4794", "SCANS": "4794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9030000000-4aa2feea5e6ad495ac36"}, "peaks": [[59.012501, 783.0], [69.205002, 259.0], [69.209297, 285.0], [71.012604, 667.0], [73.624496, 67.0], [75.007301, 246.0], [76.5233, 70.0], [78.047798, 68.0], [85.028198, 121.0], [89.023102, 450.0], [91.442497, 73.0], [92.695801, 78.0], [96.777298, 135.0], [113.023201, 104.0], [175.394897, 69.0], [221.065796, 999.0], [221.100998, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3-Phenyllactic acid (delta mass: 132.0818 Da; putative annotation: N/A; putative formula: C5H13N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326334", "EXTRACTSCAN": "4795", "SCANS": "4795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0900000000-47963186e0ff16aad60a"}, "peaks": [[61.987701, 16.0], [72.992699, 92.0], [74.001099, 12.0], [85.066002, 60.0], [101.040298, 15.0], [103.055199, 292.0], [119.049698, 197.0], [131.071106, 159.0], [147.044998, 999.0], [164.550003, 10.0], [165.055206, 749.0], [183.013901, 16.0], [297.159393, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 236.0896 Da; putative annotation: N/A; putative formula: C9H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:9517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326335", "EXTRACTSCAN": "4796", "SCANS": "4796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-5985000000-442447cf4c10eab4d514"}, "peaks": [[52.017899, 54.0], [54.588402, 52.0], [56.575401, 52.0], [62.587299, 55.0], [66.443604, 59.0], [71.0131, 65.0], [71.432404, 58.0], [71.971001, 58.0], [79.220901, 59.0], [83.049896, 224.0], [83.468697, 58.0], [90.254898, 59.0], [95.469902, 58.0], [103.001602, 80.0], [109.029503, 84.0], [112.985802, 143.0], [116.9244, 60.0], [116.928703, 184.0], [121.029701, 279.0], [133.784103, 72.0], [147.045303, 152.0], [148.723404, 64.0], [163.741302, 64.0], [169.014801, 97.0], [171.631302, 67.0], [179.070999, 80.0], [205.086807, 999.0], [205.095795, 85.0], [206.090195, 126.0], [225.853607, 69.0], [273.702911, 75.0], [327.123993, 718.0], [328.128204, 159.0], [384.552185, 73.0], [555.682373, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 62.9949 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:8270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326336", "EXTRACTSCAN": "4797", "SCANS": "4797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4359100000-63fc64b34628163c7059"}, "peaks": [[57.033901, 12.0], [59.013199, 21.0], [61.987701, 323.0], [71.013397, 23.0], [83.049797, 177.0], [84.053101, 11.0], [89.024101, 37.0], [91.9133, 22.0], [95.050003, 15.0], [109.029503, 65.0], [118.282898, 12.0], [121.029404, 253.0], [122.032799, 23.0], [147.045197, 86.0], [165.445694, 11.0], [169.014297, 10.0], [179.071396, 87.0], [180.075104, 12.0], [205.076996, 22.0], [205.086899, 645.0], [206.090393, 102.0], [287.198486, 11.0], [300.998901, 17.0], [327.107788, 12.0], [327.12381, 999.0], [328.126892, 256.0], [329.130402, 16.0], [428.57959, 12.0], [477.176208, 120.0], [478.180908, 35.0], [521.137512, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_A1_n:scan:21", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326337", "EXTRACTSCAN": "4798", "SCANS": "4798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0390000000-edf072819968e3f9873c"}, "peaks": [[138.016006, 22.0], [150.016205, 113.0], [164.031693, 25.0], [166.047607, 113.0], [168.026901, 42.0], [192.0271, 64.0], [210.037796, 999.0], [232.020294, 35.0], [278.025909, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 93.9352 Da; putative annotation: N/A; putative formula: H-2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.947000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:3988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326338", "EXTRACTSCAN": "4799", "SCANS": "4799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9835000000-62b4d2c35964cde436c9"}, "peaks": [[57.033199, 118.0], [59.013901, 180.0], [78.959099, 631.0], [85.025299, 142.0], [85.0289, 36.0], [89.026299, 74.0], [95.014397, 114.0], [96.9674, 548.0], [99.009499, 156.0], [103.000603, 26.0], [110.938004, 624.0], [111.016502, 206.0], [113.024902, 496.0], [117.018799, 99.0], [129.022202, 59.0], [138.978897, 169.0], [150.981003, 96.0], [175.025101, 104.0], [210.999405, 455.0], [280.029297, 87.0], [286.960205, 133.0], [286.976196, 133.0], [322.941711, 141.0], [322.953094, 94.0], [323.022003, 999.0], [323.044495, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 147.9228 Da; putative annotation: N/A; putative formula: CH-2N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S6-0803-NEG:scan:4172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326339", "EXTRACTSCAN": "4800", "SCANS": "4800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2942000000-dcda433c8e48729be9a6"}, "peaks": [[57.0359, 56.0], [59.013802, 71.0], [85.030899, 137.0], [95.014397, 90.0], [96.969002, 146.0], [99.006699, 74.0], [110.940102, 562.0], [113.024902, 763.0], [115.004898, 40.0], [157.017807, 302.0], [175.022003, 564.0], [286.968506, 999.0], [322.940399, 333.0], [323.028412, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-Gly (delta mass: 342.1148 Da; putative annotation: N/A; putative formula: C9H14N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_11:scan:4823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326340", "EXTRACTSCAN": "4801", "SCANS": "4801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2190000000-373f42504fe1c1fa6b67"}, "peaks": [[53.583199, 10.0], [64.156197, 11.0], [74.023102, 246.0], [79.958298, 12.0], [84.603104, 11.0], [87.054703, 14.0], [92.975601, 10.0], [99.054604, 17.0], [127.0495, 19.0], [140.081604, 56.0], [141.065094, 71.0], [154.858704, 11.0], [185.055298, 39.0], [202.082001, 999.0], [202.103806, 24.0], [392.106689, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 132.0212 Da; putative annotation: N/A; putative formula: C8H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:7857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326341", "EXTRACTSCAN": "4802", "SCANS": "4802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-1790000000-cef7d72bc7087ec878fa"}, "peaks": [[59.013, 86.0], [71.012901, 77.0], [81.421303, 25.0], [85.028397, 61.0], [101.023499, 114.0], [108.0448, 29.0], [113.023697, 54.0], [116.070396, 34.0], [130.0867, 25.0], [131.034103, 39.0], [132.131104, 26.0], [148.611603, 26.0], [149.960907, 26.0], [163.060303, 730.0], [172.508698, 25.0], [179.070206, 43.0], [192.859604, 28.0], [221.622894, 51.0], [249.134094, 999.0], [251.175598, 35.0], [265.120392, 40.0], [295.130402, 57.0], [295.165802, 195.0], [295.227997, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 70.0055 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326342", "EXTRACTSCAN": "4803", "SCANS": "4803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9430000000-24e7866cb7afb6738f20"}, "peaks": [[51.493801, 91.0], [54.385399, 88.0], [59.012798, 999.0], [61.987301, 121.0], [71.012802, 318.0], [85.028297, 133.0], [87.007698, 283.0], [89.023399, 377.0], [97.551498, 84.0], [101.023499, 181.0], [101.712097, 103.0], [111.007301, 124.0], [113.023201, 229.0], [115.038498, 116.0], [117.054497, 144.0], [128.947906, 94.0], [161.044601, 155.0], [163.061203, 110.0], [197.432404, 108.0], [235.518906, 113.0], [249.061798, 131.0], [249.096207, 715.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 178.048 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326343", "EXTRACTSCAN": "4804", "SCANS": "4804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07kr-6911020000-345c69d57217861dffc7"}, "peaks": [[59.012798, 907.0], [71.0131, 195.0], [75.007698, 334.0], [83.400597, 119.0], [87.007698, 436.0], [89.0233, 772.0], [97.028603, 146.0], [101.023003, 233.0], [101.791702, 138.0], [105.018204, 154.0], [113.023804, 412.0], [119.033997, 163.0], [128.034393, 194.0], [129.018005, 192.0], [131.034393, 130.0], [143.034897, 159.0], [161.044296, 309.0], [174.076294, 598.0], [175.080093, 287.0], [177.039795, 835.0], [179.056595, 241.0], [221.066696, 332.0], [252.555695, 153.0], [309.962494, 176.0], [345.882202, 126.0], [383.116302, 169.0], [383.259888, 163.0], [519.158875, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 154.0632 Da; putative annotation: N/A; putative formula: C8H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326344", "EXTRACTSCAN": "4805", "SCANS": "4805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kl-6930000000-8bd6f6c3c1d6415c2ca4"}, "peaks": [[57.033901, 53.0], [57.974998, 59.0], [59.013199, 244.0], [71.013298, 147.0], [72.992599, 35.0], [73.0289, 27.0], [74.0242, 29.0], [74.990402, 34.0], [75.008301, 155.0], [79.956802, 36.0], [80.964699, 29.0], [85.029099, 658.0], [87.008301, 79.0], [89.0243, 53.0], [95.013603, 192.0], [96.9599, 132.0], [99.008598, 207.0], [103.003601, 75.0], [106.980904, 29.0], [111.008904, 29.0], [113.024498, 999.0], [114.027802, 33.0], [114.056099, 29.0], [115.003799, 69.0], [115.051201, 70.0], [117.019501, 104.0], [124.007401, 418.0], [127.051399, 42.0], [128.0354, 43.0], [129.019394, 75.0], [135.045395, 118.0], [138.032394, 44.0], [139.040207, 65.0], [152.035599, 36.0], [153.019501, 55.0], [153.055801, 467.0], [165.066406, 38.0], [171.078094, 28.0], [175.024796, 109.0], [183.0298, 52.0], [197.043304, 34.0], [209.030899, 24.0], [209.057693, 24.0], [225.051697, 72.0], [253.046906, 85.0], [264.0914, 68.0], [285.061401, 55.0], [294.065491, 735.0], [312.120911, 27.0], [329.087402, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-((6-Deoxy-4-O-hexopyranosylhexopyranosyl)oxy)olean-12-ene-27,28-dioic acid (delta mass: 795.4678 Da; putative annotation: N/A; putative formula: C45H69N3O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1588.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_RC4_01_8365:scan:472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326345", "EXTRACTSCAN": "4806", "SCANS": "4806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0000020900-cea0e40f4f6c9681da46"}, "peaks": [[89.0242, 10.0], [95.014297, 11.0], [101.024902, 47.0], [113.025299, 45.0], [119.035202, 45.0], [161.045395, 43.0], [179.056702, 12.0], [210.934692, 12.0], [441.3396, 127.0], [442.342499, 24.0], [569.38269, 94.0], [570.377686, 23.0], [587.398804, 410.0], [588.400574, 129.0], [589.408325, 12.0], [749.450317, 750.0], [750.451416, 251.0], [751.463623, 32.0], [793.44043, 999.0], [794.441772, 348.0], [795.449585, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4,5-Trimethoxyphenyl 6-O-pentopyranosyl-.beta.-D-glucopyranoside (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-53_NEG:scan:933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326346", "EXTRACTSCAN": "4807", "SCANS": "4807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0070900000-0c96f6c9fb8d10bc7c26"}, "peaks": [[149.045303, 18.0], [191.056396, 20.0], [233.065994, 101.0], [293.089203, 928.0], [294.092102, 102.0], [329.062988, 13.0], [477.15741, 999.0], [478.165985, 270.0], [479.170105, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 338.1149 Da; putative annotation: N/A; putative formula: C12H22N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:9134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326347", "EXTRACTSCAN": "4808", "SCANS": "4808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l73-9711100000-62d8fb2b3caa16b9f27d"}, "peaks": [[56.9296, 111.0], [57.399899, 97.0], [58.9062, 128.0], [59.013, 990.0], [71.0131, 671.0], [73.4925, 130.0], [89.023903, 999.0], [89.2929, 136.0], [89.3778, 125.0], [91.914001, 308.0], [101.024101, 659.0], [102.986099, 130.0], [112.985703, 252.0], [113.024399, 350.0], [113.462601, 110.0], [119.034897, 472.0], [123.0093, 145.0], [142.642303, 139.0], [169.014297, 274.0], [179.056198, 249.0], [180.754395, 136.0], [234.610596, 132.0], [235.890396, 137.0], [291.103088, 396.0], [301.033813, 258.0], [309.113312, 240.0], [471.166901, 459.0], [506.091492, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 129.9352 Da; putative annotation: N/A; putative formula: C4H2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_mix500_neg_CE90:scan:4034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326348", "EXTRACTSCAN": "4809", "SCANS": "4809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-410239363243bba14057"}, "peaks": [[52.765099, 26.0], [62.564301, 26.0], [65.136398, 35.0], [91.555496, 29.0], [93.034599, 149.0], [97.018501, 31.0], [117.116402, 37.0], [118.3871, 28.0], [121.029602, 39.0], [125.358597, 31.0], [128.039001, 30.0], [141.071198, 47.0], [153.070694, 37.0], [167.050598, 37.0], [169.065796, 999.0], [169.074203, 49.0], [196.052597, 45.0], [197.060593, 328.0], [208.993301, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phytoceramide C2 CollisionEnergy:102040 (delta mass: 212.2161 Da; putative annotation: N/A; putative formula: C14H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.512000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326349", "EXTRACTSCAN": "4810", "SCANS": "4810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3759040000-71a587a1f96f31af42ed"}, "peaks": [[57.034698, 15.0], [58.029999, 82.0], [59.014, 148.0], [61.988499, 90.0], [63.160801, 12.0], [67.071198, 12.0], [72.045601, 45.0], [72.949997, 12.0], [73.029701, 10.0], [84.0457, 68.0], [96.045799, 23.0], [100.040703, 219.0], [102.056297, 373.0], [103.034302, 12.0], [114.056297, 392.0], [139.113403, 11.0], [211.207199, 29.0], [223.207703, 12.0], [225.223099, 82.0], [253.217896, 20.0], [255.233597, 161.0], [261.746887, 15.0], [264.233612, 11.0], [264.269806, 11.0], [266.250885, 13.0], [267.233795, 310.0], [271.228607, 13.0], [280.265289, 48.0], [282.245514, 15.0], [292.265106, 14.0], [296.260895, 16.0], [308.259613, 16.0], [316.287506, 13.0], [322.276611, 91.0], [326.270996, 87.0], [340.286011, 25.0], [344.282013, 18.0], [358.297302, 999.0], [381.087891, 13.0], [406.02951, 19.0], [510.482086, 44.0], [524.469421, 25.0], [552.502991, 30.0], [570.51062, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phytoceramide C2 CollisionEnergy:102040 (delta mass: 226.1959 Da; putative annotation: N/A; putative formula: C13H27N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "584.492000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326350", "EXTRACTSCAN": "4811", "SCANS": "4811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3759020000-b3090416f21acbddc1be"}, "peaks": [[58.029999, 69.0], [59.014, 140.0], [61.988499, 78.0], [70.029999, 10.0], [71.014099, 10.0], [72.045799, 38.0], [73.029701, 21.0], [84.0457, 56.0], [96.045898, 15.0], [100.040703, 217.0], [100.044502, 16.0], [102.056297, 332.0], [114.056396, 371.0], [223.207703, 10.0], [225.223099, 63.0], [239.238693, 18.0], [252.234695, 14.0], [253.218597, 11.0], [255.233704, 152.0], [263.238495, 13.0], [267.233795, 328.0], [280.265991, 52.0], [292.265503, 19.0], [322.276703, 72.0], [326.271088, 68.0], [330.20401, 15.0], [340.285889, 21.0], [358.297394, 999.0], [524.493225, 35.0], [538.485718, 58.0], [566.517517, 20.0], [570.450684, 19.0], [584.526794, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 605.5719 Da; putative annotation: N/A; putative formula: C35H71N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "784.628000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326351", "EXTRACTSCAN": "4812", "SCANS": "4812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9410001000-f90e89173e09d05797fd"}, "peaks": [[59.012699, 999.0], [71.012802, 563.0], [72.992203, 15.0], [73.028397, 14.0], [78.957901, 24.0], [83.013, 13.0], [85.028503, 33.0], [87.007797, 26.0], [88.039398, 16.0], [89.023499, 940.0], [95.012901, 22.0], [101.023598, 617.0], [113.023697, 268.0], [119.034401, 248.0], [131.034698, 35.0], [143.0345, 46.0], [149.044998, 24.0], [152.995697, 30.0], [161.044907, 27.0], [168.042603, 17.0], [179.055695, 25.0], [239.238602, 51.0], [255.233398, 29.0], [278.247192, 13.0], [280.264313, 121.0], [281.24649, 14.0], [295.300598, 90.0], [308.258698, 29.0], [309.280304, 24.0], [310.28241, 25.0], [323.292786, 21.0], [341.305206, 48.0], [366.336914, 95.0], [576.568787, 16.0], [604.568726, 255.0], [622.579773, 81.0], [784.627075, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 356.1264 Da; putative annotation: N/A; putative formula: C20H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326352", "EXTRACTSCAN": "4813", "SCANS": "4813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9604010000-75aae7eb269c47a545b7"}, "peaks": [[55.873901, 29.0], [59.0126, 999.0], [59.470001, 30.0], [61.5924, 34.0], [69.134697, 166.0], [69.138901, 112.0], [71.012497, 594.0], [72.9916, 33.0], [79.868698, 28.0], [85.028297, 85.0], [87.007599, 35.0], [87.289299, 30.0], [89.023102, 411.0], [95.012199, 57.0], [96.776398, 69.0], [96.782402, 58.0], [99.879501, 32.0], [101.023102, 318.0], [108.020203, 89.0], [109.028, 115.0], [113.022903, 172.0], [119.033699, 198.0], [121.028397, 47.0], [136.015106, 384.0], [137.022797, 106.0], [138.030701, 70.0], [143.033707, 46.0], [147.043198, 33.0], [151.038803, 201.0], [152.010193, 47.0], [159.043503, 81.0], [165.054794, 30.0], [167.033707, 38.0], [178.064194, 36.0], [179.055099, 70.0], [187.037903, 41.0], [296.067291, 33.0], [311.088104, 39.0], [328.095215, 64.0], [329.138611, 117.0], [345.504395, 33.0], [355.118195, 36.0], [358.103699, 77.0], [373.129211, 981.0], [376.303406, 30.0], [393.699402, 33.0], [485.502899, 45.0], [520.190918, 33.0], [535.21167, 405.0], [535.280029, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 628.1328 Da; putative annotation: N/A; putative formula: C32H24N2O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326353", "EXTRACTSCAN": "4814", "SCANS": "4814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8902000030-43061eb1aa28aec307e0"}, "peaks": [[57.034401, 25.0], [59.013802, 238.0], [67.407097, 19.0], [69.034798, 18.0], [70.535004, 20.0], [71.013901, 341.0], [72.993202, 310.0], [73.029602, 72.0], [74.530502, 20.0], [75.008904, 304.0], [83.013901, 25.0], [84.780602, 20.0], [85.029602, 352.0], [87.008904, 104.0], [89.024498, 92.0], [90.1987, 20.0], [95.014, 85.0], [99.008904, 194.0], [101.024498, 78.0], [103.003799, 156.0], [110.334503, 22.0], [112.220398, 20.0], [113.024597, 837.0], [115.003899, 45.0], [115.441597, 22.0], [117.019501, 44.0], [129.019608, 37.0], [129.076401, 22.0], [131.035095, 91.0], [133.014603, 45.0], [144.047104, 22.0], [157.014603, 67.0], [163.024704, 21.0], [175.025101, 218.0], [193.035706, 516.0], [235.046402, 42.0], [289.057404, 52.0], [304.142792, 40.0], [307.067688, 23.0], [351.057709, 670.0], [821.401123, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Jasminoside N (delta mass: 56.0268 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096865_n:scan:1078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326354", "EXTRACTSCAN": "4815", "SCANS": "4815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9700000000-dc41d2e1594f2de2d155"}, "peaks": [[50.132599, 28.0], [54.539501, 30.0], [57.033001, 107.0], [59.0098, 51.0], [59.012402, 810.0], [71.012398, 796.0], [72.991302, 37.0], [73.028198, 245.0], [73.031502, 38.0], [73.617699, 30.0], [74.694504, 32.0], [75.007301, 32.0], [82.148399, 40.0], [83.012299, 70.0], [85.028, 258.0], [87.007103, 73.0], [89.017899, 60.0], [89.023102, 829.0], [95.012604, 49.0], [96.720703, 34.0], [99.007896, 54.0], [99.043602, 54.0], [101.023003, 999.0], [113.023102, 631.0], [119.033501, 379.0], [125.023102, 99.0], [131.034103, 48.0], [136.304398, 37.0], [143.033707, 130.0], [143.876907, 36.0], [149.044907, 47.0], [159.028503, 38.0], [161.0448, 357.0], [179.054993, 247.0], [219.027496, 38.0], [221.066803, 82.0], [226.457993, 41.0], [336.0625, 39.0], [371.207214, 175.0], [533.263916, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.2283 Da; putative annotation: N/A; putative formula: C23H32O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:13897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326355", "EXTRACTSCAN": "4816", "SCANS": "4816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zp0-9820030000-12c4e59f2d1828203527"}, "peaks": [[41.003502, 50.0], [59.013901, 803.0], [61.755402, 38.0], [71.013901, 390.0], [73.0299, 91.0], [85.029701, 73.0], [87.0093, 115.0], [89.024399, 846.0], [95.014603, 45.0], [99.009399, 35.0], [101.024597, 416.0], [113.024597, 265.0], [119.035797, 164.0], [130.062805, 52.0], [133.7061, 42.0], [143.0354, 109.0], [145.098694, 130.0], [161.044998, 218.0], [179.056396, 999.0], [221.066803, 646.0], [281.087402, 54.0], [323.098999, 77.0], [325.501587, 39.0], [341.107391, 80.0], [415.231415, 49.0], [459.257385, 141.0], [503.162994, 759.0], [503.287415, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Thr (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El2243_24:scan:4415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326356", "EXTRACTSCAN": "4817", "SCANS": "4817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-2190000000-16d87baea5d9d46214d1"}, "peaks": [[54.8335, 19.0], [59.012901, 18.0], [61.987202, 254.0], [62.4725, 23.0], [64.6912, 19.0], [68.994698, 24.0], [70.2258, 19.0], [72.537598, 18.0], [74.023697, 120.0], [85.039597, 140.0], [86.567398, 25.0], [101.175797, 17.0], [111.019402, 44.0], [112.984901, 56.0], [130.061401, 25.0], [160.075806, 28.0], [164.070908, 22.0], [169.147293, 21.0], [175.086899, 46.0], [203.081497, 45.0], [221.067307, 39.0], [221.0923, 999.0], [221.148697, 22.0], [222.095901, 55.0], [234.029099, 22.0], [265.08609, 38.0], [265.118896, 954.0], [266.122314, 64.0], [273.454407, 20.0], [299.210999, 22.0], [338.113098, 20.0], [348.757111, 20.0], [377.141113, 22.0], [396.335388, 21.0], [400.219391, 60.0], [444.246796, 61.0], [445.218506, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 222.0755 Da; putative annotation: N/A; putative formula: C9H10N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326357", "EXTRACTSCAN": "4818", "SCANS": "4818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fy9-9821100000-88f80fa979a289133eba"}, "peaks": [[54.089298, 127.0], [59.013802, 460.0], [71.013901, 420.0], [83.479103, 131.0], [89.024498, 999.0], [96.970703, 160.0], [99.404503, 161.0], [101.024597, 551.0], [101.344597, 130.0], [112.986, 234.0], [113.024696, 178.0], [119.0354, 227.0], [139.551895, 145.0], [166.082397, 167.0], [179.056198, 311.0], [179.6353, 148.0], [187.483002, 146.0], [219.346802, 321.0], [221.0672, 241.0], [246.515396, 180.0], [311.377289, 179.0], [328.431488, 164.0], [351.401703, 144.0], [431.595093, 147.0], [486.859985, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 323.8495 Da; putative annotation: N/A; putative formula: C4H8N2O-1S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.906000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326358", "EXTRACTSCAN": "4819", "SCANS": "4819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fg9-8910000000-3d5d828bfce2325561d4"}, "peaks": [[59.013802, 539.0], [71.013901, 499.0], [72.993103, 12.0], [73.029602, 44.0], [83.014, 10.0], [85.029602, 39.0], [87.008904, 197.0], [89.024597, 999.0], [95.014, 25.0], [101.024498, 522.0], [112.985802, 78.0], [113.024597, 291.0], [115.040199, 10.0], [119.035103, 189.0], [125.024696, 32.0], [131.035202, 64.0], [141.019897, 16.0], [143.035202, 131.0], [149.045898, 37.0], [161.045898, 183.0], [162.968399, 18.0], [179.056503, 884.0], [221.067093, 489.0], [281.087402, 16.0], [323.098602, 35.0], [341.110291, 40.0], [503.162201, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 172.0117 Da; putative annotation: N/A; putative formula: C5H4N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:2130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326359", "EXTRACTSCAN": "4820", "SCANS": "4820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1192000000-3546a09a3744a3784256"}, "peaks": [[78.960403, 59.0], [96.972504, 88.0], [138.978806, 105.0], [171.0047, 116.0], [210.995895, 161.0], [211.007004, 97.0], [229.012299, 999.0], [231.015106, 34.0], [303.077911, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 111.9844 Da; putative annotation: N/A; putative formula: C2N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084313:Blank_2:scan:3529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326360", "EXTRACTSCAN": "4821", "SCANS": "4821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-6b6187eff0b3c8d5c809"}, "peaks": [[78.958603, 39.0], [85.946198, 23.0], [94.925003, 79.0], [94.980797, 97.0], [96.922096, 31.0], [99.925797, 188.0], [100.926201, 22.0], [100.933403, 70.0], [104.954002, 44.0], [112.985603, 82.0], [115.920898, 161.0], [116.921204, 20.0], [116.928703, 226.0], [117.929199, 16.0], [120.939697, 40.0], [126.882103, 14.0], [129.936401, 39.0], [136.894897, 48.0], [136.932693, 24.0], [141.936493, 25.0], [143.951996, 130.0], [144.923599, 68.0], [151.0177, 14.0], [157.931396, 64.0], [162.968704, 18.0], [164.838806, 26.0], [164.927399, 184.0], [170.988007, 19.0], [173.003403, 14.0], [174.957596, 19.0], [175.001297, 18.0], [175.941605, 269.0], [175.9552, 14.0], [176.942307, 18.0], [176.997406, 24.0], [186.936798, 115.0], [187.942001, 999.0], [188.942795, 136.0], [194.987701, 18.0], [197.002701, 101.0], [198.981903, 16.0], [216.989502, 19.0], [231.9319, 285.0], [232.932999, 76.0], [240.991104, 15.0], [245.886993, 56.0], [260.978394, 21.0], [263.852692, 88.0], [265.848511, 51.0], [280.982788, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of jaceidin (delta mass: 382.0584 Da; putative annotation: N/A; putative formula: C14H14N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_GA7_01_3201:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326361", "EXTRACTSCAN": "4822", "SCANS": "4822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054o-0009000000-0ad63446d32ad517bd92"}, "peaks": [[142.540802, 52.0], [180.005402, 66.0], [187.416901, 29.0], [226.024506, 40.0], [270.003906, 48.0], [285.042297, 54.0], [286.009613, 95.0], [301.030212, 44.0], [314.000702, 40.0], [329.028015, 547.0], [344.053894, 999.0], [359.077789, 990.0], [360.085602, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid (delta mass: 332.0554 Da; putative annotation: N/A; putative formula: C17H18OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G7_RG7_01_3010:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326362", "EXTRACTSCAN": "4823", "SCANS": "4823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0982000000-ab0795d235b4cf9a7b15"}, "peaks": [[119.012199, 16.0], [149.021301, 15.0], [163.002106, 470.0], [167.033798, 694.0], [193.015396, 127.0], [211.047195, 13.0], [241.050095, 16.0], [243.064301, 35.0], [269.0466, 185.0], [287.055695, 999.0], [288.055298, 12.0], [313.033112, 34.0], [331.045013, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 342.1056 Da; putative annotation: N/A; putative formula: C16H23O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:7250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326363", "EXTRACTSCAN": "4824", "SCANS": "4824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ou-1930100000-26dbf6a97f96cd038582"}, "peaks": [[51.255699, 13.0], [55.325298, 16.0], [55.449902, 14.0], [58.986099, 14.0], [59.0135, 68.0], [66.292603, 21.0], [69.232101, 16.0], [71.013702, 75.0], [72.992798, 49.0], [73.627403, 20.0], [75.008499, 36.0], [85.029503, 139.0], [87.042, 16.0], [95.013702, 73.0], [99.008598, 37.0], [103.003899, 79.0], [104.538902, 20.0], [112.985298, 139.0], [113.016403, 42.0], [113.024399, 999.0], [116.699203, 19.0], [117.019203, 31.0], [127.001999, 24.0], [129.3237, 17.0], [131.035004, 39.0], [133.014404, 62.0], [153.016998, 31.0], [154.996002, 165.0], [157.014404, 40.0], [159.117905, 250.0], [175.024597, 592.0], [178.993393, 25.0], [192.974396, 30.0], [193.035294, 836.0], [205.007095, 19.0], [205.123398, 345.0], [215.017303, 236.0], [221.030197, 27.0], [243.012604, 58.0], [273.110809, 556.0], [287.127289, 30.0], [328.983307, 22.0], [341.615997, 21.0], [381.155701, 257.0], [403.136414, 161.0], [419.035706, 21.0], [449.142914, 244.0], [481.2995, 34.0], [486.512604, 20.0], [517.280579, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 396.1687 Da; putative annotation: N/A; putative formula: C15H32N4O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326364", "EXTRACTSCAN": "4825", "SCANS": "4825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-2709000000-7329d4a882c7e09fd528"}, "peaks": [[59.013599, 55.0], [71.013603, 61.0], [72.992996, 42.0], [75.008598, 20.0], [85.029404, 173.0], [89.0242, 23.0], [95.013802, 61.0], [99.008598, 33.0], [103.003502, 48.0], [113.024399, 776.0], [113.032799, 19.0], [116.885902, 10.0], [117.019402, 20.0], [129.019302, 23.0], [131.0345, 11.0], [133.014404, 22.0], [143.224106, 11.0], [157.014206, 15.0], [163.076706, 28.0], [175.024597, 246.0], [178.087906, 19.0], [189.102905, 25.0], [193.035294, 16.0], [195.193695, 11.0], [212.002197, 13.0], [241.023499, 11.0], [243.444901, 10.0], [279.186493, 57.0], [289.171692, 43.0], [307.182098, 33.0], [323.177094, 98.0], [333.162201, 30.0], [337.158813, 28.0], [342.862213, 12.0], [351.171204, 272.0], [377.149811, 17.0], [395.123688, 19.0], [395.161102, 999.0], [395.214203, 22.0], [430.857697, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to L-Tyrosine from NIST14 (delta mass: 71.986 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-1_neg:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326365", "EXTRACTSCAN": "4826", "SCANS": "4826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1900000000-8a077d2b2fac6fc6940b"}, "peaks": [[93.034401, 237.0], [94.028702, 165.0], [95.030602, 111.0], [106.044296, 78.0], [107.048103, 39.0], [108.022797, 39.0], [108.044098, 20.0], [119.051697, 350.0], [120.048203, 62.0], [122.0271, 42.0], [132.046295, 22.0], [136.085098, 44.0], [163.041702, 999.0], [180.064697, 887.0], [208.093002, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxybenzoic acid - 40.0 eV (delta mass: 74.0847 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:1132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326366", "EXTRACTSCAN": "4827", "SCANS": "4827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r2i-1910000000-d3e30aa4fb6c47686987"}, "peaks": [[79.9589, 86.0], [91.023804, 122.0], [96.961601, 440.0], [97.026901, 220.0], [107.012802, 66.0], [108.022903, 563.0], [109.029503, 999.0], [111.018997, 101.0], [112.085197, 304.0], [113.036003, 373.0], [114.057404, 867.0], [121.067101, 316.0], [122.035301, 106.0], [124.017097, 107.0], [126.043503, 107.0], [137.022507, 859.0], [137.037003, 112.0], [138.025406, 112.0], [138.032593, 150.0], [138.042496, 75.0], [140.073196, 340.0], [150.034195, 195.0], [153.0177, 907.0], [155.113205, 119.0], [156.100006, 80.0], [165.089401, 41.0], [166.031906, 247.0], [212.036194, 209.0], [227.044098, 96.0], [227.057693, 649.0], [227.074905, 48.0], [227.140305, 577.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid (delta mass: 91.0557 Da; putative annotation: N/A; putative formula: C5H5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS20:N164_Phenyllactic_acid_fia_neg:scan:14", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326367", "EXTRACTSCAN": "4828", "SCANS": "4828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0290000000-ae51d24451610c71685b"}, "peaks": [[147.044907, 17.0], [190.055405, 25.0], [191.051605, 274.0], [247.053299, 84.0], [248.049301, 999.0], [295.114288, 15.0], [321.837494, 11.0], [339.10379, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 444.2884 Da; putative annotation: N/A; putative formula: C28H44S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326368", "EXTRACTSCAN": "4829", "SCANS": "4829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-9342101000-46c349b75dbde9071376"}, "peaks": [[57.033699, 171.0], [59.012798, 767.0], [68.994797, 84.0], [69.0336, 75.0], [71.012901, 347.0], [72.992203, 112.0], [73.028503, 159.0], [83.0494, 92.0], [85.028603, 198.0], [87.008003, 163.0], [87.044296, 96.0], [89.023399, 393.0], [93.033699, 60.0], [95.049301, 70.0], [97.028297, 68.0], [97.064697, 72.0], [99.007896, 301.0], [99.044296, 114.0], [101.023399, 292.0], [109.028603, 62.0], [111.008202, 63.0], [112.984497, 129.0], [113.023399, 222.0], [123.043999, 66.0], [123.080704, 64.0], [125.060204, 62.0], [141.018097, 173.0], [161.022705, 63.0], [163.0392, 74.0], [167.033798, 86.0], [205.123901, 81.0], [224.402496, 97.0], [273.149414, 71.0], [275.165405, 125.0], [281.566193, 64.0], [289.145294, 161.0], [291.1604, 999.0], [292.16391, 92.0], [307.155396, 132.0], [331.192993, 78.0], [332.251007, 60.0], [333.207306, 228.0], [347.187714, 72.0], [381.281586, 83.0], [399.290894, 177.0], [443.281006, 319.0], [444.282806, 141.0], [463.307709, 164.0], [464.31369, 60.0], [623.348877, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 244.0697 Da; putative annotation: N/A; putative formula: C9H12N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326369", "EXTRACTSCAN": "4830", "SCANS": "4830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-2920000000-033e03b32c792a9565e3"}, "peaks": [[73.028702, 122.0], [82.029404, 18.0], [83.049599, 35.0], [85.006699, 17.0], [85.0289, 20.0], [93.033798, 274.0], [99.007896, 65.0], [99.044197, 43.0], [101.666603, 18.0], [110.023903, 150.0], [111.018898, 36.0], [111.044296, 170.0], [113.057404, 14.0], [129.018097, 21.0], [137.023499, 132.0], [143.033905, 39.0], [152.034103, 35.0], [155.034103, 104.0], [173.028107, 36.0], [173.044403, 999.0], [173.532501, 207.0], [173.551697, 218.0], [174.047806, 58.0], [191.055405, 45.0], [200.055206, 95.0], [207.051102, 16.0], [234.526306, 14.0], [243.061096, 569.0], [244.065308, 39.0], [284.466888, 18.0], [327.066193, 16.0], [342.403015, 17.0], [417.110901, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 82.0011 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326370", "EXTRACTSCAN": "4831", "SCANS": "4831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-4900000000-54e7809337c49da03996"}, "peaks": [[59.012402, 262.0], [71.012299, 83.0], [72.9916, 255.0], [73.028, 61.0], [78.957497, 688.0], [78.971397, 12.0], [85.027901, 83.0], [89.022797, 97.0], [94.9235, 12.0], [95.0121, 19.0], [96.958603, 30.0], [96.968002, 261.0], [98.972397, 13.0], [99.007004, 15.0], [101.022797, 75.0], [103.001999, 132.0], [113.022697, 310.0], [116.970703, 286.0], [129.017502, 26.0], [131.033203, 119.0], [133.012497, 40.0], [136.915802, 54.0], [140.009995, 82.0], [154.926498, 228.0], [157.012497, 27.0], [163.0233, 23.0], [175.022995, 44.0], [176.908997, 723.0], [177.039001, 13.0], [192.882996, 125.0], [192.988297, 91.0], [193.033493, 999.0], [194.037292, 26.0], [198.916199, 10.0], [200.953094, 135.0], [256.873199, 20.0], [260.891113, 19.0], [274.827911, 23.0], [274.884094, 36.0], [274.968292, 10.0], [274.987, 16.0], [275.010498, 30.0], [275.039795, 18.0], [275.068787, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 306.2204 Da; putative annotation: N/A; putative formula: C20H26N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:14028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326371", "EXTRACTSCAN": "4832", "SCANS": "4832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mu-9233000000-d1a8b08195e77e9ff737"}, "peaks": [[59.013802, 521.0], [61.9884, 982.0], [70.342499, 166.0], [70.345901, 99.0], [71.013802, 448.0], [73.029503, 143.0], [83.013802, 107.0], [85.029503, 210.0], [87.008698, 593.0], [89.024498, 472.0], [89.029198, 86.0], [101.0243, 262.0], [113.024399, 309.0], [119.034401, 104.0], [128.606201, 74.0], [143.036499, 73.0], [161.045807, 177.0], [179.0569, 118.0], [277.216797, 999.0], [278.221497, 172.0], [291.233307, 215.0], [316.863312, 83.0], [319.229492, 122.0], [323.099487, 321.0], [341.108612, 783.0], [342.11499, 99.0], [532.693176, 80.0], [577.631287, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cnidioside A (delta mass: 368.1116 Da; putative annotation: N/A; putative formula: C18H24O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:6047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326372", "EXTRACTSCAN": "4833", "SCANS": "4833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0974000000-28a6ddba524b130cd43a"}, "peaks": [[71.013603, 31.0], [105.070999, 39.0], [133.066101, 16.0], [151.076599, 67.0], [159.044907, 34.0], [161.048492, 10.0], [161.060593, 863.0], [162.063797, 85.0], [187.0401, 131.0], [188.043304, 11.0], [205.0504, 999.0], [206.054001, 79.0], [350.7547, 11.0], [367.10321, 479.0], [367.150085, 15.0], [368.106415, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 589.2987 Da; putative annotation: N/A; putative formula: C35H39N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "764.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:5561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326373", "EXTRACTSCAN": "4834", "SCANS": "4834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-3903000000-f14791e45783e3e7af00"}, "peaks": [[71.014297, 72.0], [72.993599, 26.0], [85.030098, 351.0], [86.033401, 44.0], [87.0093, 13.0], [89.025002, 14.0], [95.014503, 149.0], [96.017799, 24.0], [101.025101, 19.0], [103.004303, 12.0], [113.0252, 999.0], [114.028603, 149.0], [115.004601, 40.0], [131.035797, 35.0], [133.015198, 67.0], [157.015305, 13.0], [161.134903, 21.0], [175.026199, 396.0], [176.029602, 82.0], [193.036896, 24.0], [205.125, 20.0], [206.128098, 12.0], [381.158813, 325.0], [382.162292, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 592.3276 Da; putative annotation: N/A; putative formula: C42H44N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.352000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_78NEG:scan:5511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326374", "EXTRACTSCAN": "4835", "SCANS": "4835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000100-4ce619149eb2a435b3c6"}, "peaks": [[71.014099, 28.0], [72.993401, 17.0], [85.029999, 345.0], [95.014503, 150.0], [103.004204, 14.0], [113.0252, 999.0], [115.004204, 14.0], [120.082703, 74.0], [124.077698, 124.0], [131.035797, 35.0], [133.015305, 28.0], [134.098404, 15.0], [166.088394, 12.0], [175.026093, 363.0], [193.037003, 12.0], [243.151901, 16.0], [245.168106, 25.0], [253.173004, 32.0], [255.153305, 14.0], [255.188904, 11.0], [257.168091, 158.0], [287.143188, 11.0], [289.158112, 66.0], [378.258698, 25.0], [422.248901, 36.0], [466.238586, 44.0], [591.32373, 136.0], [767.356873, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydrooroxylin (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_24:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326375", "EXTRACTSCAN": "4836", "SCANS": "4836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0190000000-db76bdf3a064ed4f2899"}, "peaks": [[109.999397, 33.0], [137.994705, 39.0], [148.955597, 106.0], [165.9897, 115.0], [178.997299, 10.0], [216.943802, 43.0], [242.057602, 12.0], [270.053192, 619.0], [285.076691, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 288.23 Da; putative annotation: N/A; putative formula: C16H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326376", "EXTRACTSCAN": "4837", "SCANS": "4837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9220200000-69653e0065bd48478008"}, "peaks": [[51.4739, 48.0], [55.017502, 38.0], [56.2654, 39.0], [57.033199, 118.0], [59.0126, 224.0], [71.012398, 368.0], [72.9916, 168.0], [75.007301, 760.0], [75.4925, 43.0], [78.752403, 43.0], [85.028, 860.0], [86.543701, 46.0], [86.586403, 45.0], [87.007301, 231.0], [89.022697, 109.0], [91.792999, 90.0], [95.012299, 103.0], [99.007599, 96.0], [113.023201, 574.0], [127.074898, 83.0], [138.591797, 47.0], [141.127502, 76.0], [157.013596, 66.0], [173.0849, 52.0], [175.022202, 52.0], [269.212097, 150.0], [287.166107, 52.0], [287.223206, 753.0], [311.369507, 50.0], [463.25119, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 129.0461 Da; putative annotation: N/A; putative formula: C4H8N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_7_HILICneg:scan:10591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326377", "EXTRACTSCAN": "4838", "SCANS": "4838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7900000000-8d6e3470afbcac628f45"}, "peaks": [[44.513, 91.0], [50.003799, 105.0], [59.014099, 338.0], [71.014, 155.0], [77.0149, 167.0], [78.523598, 83.0], [86.249496, 82.0], [89.024803, 355.0], [91.882301, 104.0], [98.987602, 87.0], [101.024696, 108.0], [114.057404, 90.0], [118.6418, 102.0], [128.003006, 194.0], [151.061798, 999.0], [156.012405, 210.0], [159.197296, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 213.9289 Da; putative annotation: N/A; putative formula: C2H-2N8O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326378", "EXTRACTSCAN": "4839", "SCANS": "4839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-7907000000-0443a77357cc723fac67"}, "peaks": [[52.8214, 14.0], [54.010399, 13.0], [58.462101, 16.0], [59.012402, 175.0], [59.6161, 14.0], [61.9869, 435.0], [62.734798, 16.0], [65.959503, 14.0], [69.0336, 15.0], [71.012398, 155.0], [72.397797, 17.0], [73.028603, 16.0], [84.3172, 18.0], [85.028198, 33.0], [87.007202, 91.0], [89.023003, 245.0], [89.5783, 16.0], [92.499001, 15.0], [94.666496, 17.0], [95.1241, 15.0], [101.023102, 151.0], [104.081902, 18.0], [113.023201, 65.0], [119.025597, 21.0], [119.0336, 110.0], [128.958405, 703.0], [129.974503, 126.0], [130.956406, 19.0], [133.796204, 15.0], [134.046402, 16.0], [143.0345, 19.0], [145.948593, 51.0], [161.044693, 35.0], [163.060394, 22.0], [164.064194, 18.0], [174.954895, 23.0], [179.055496, 76.0], [181.071396, 84.0], [212.920807, 19.0], [231.736603, 16.0], [302.844208, 15.0], [303.855011, 23.0], [309.691315, 17.0], [343.124695, 999.0], [343.167999, 26.0], [344.128906, 111.0], [354.460785, 18.0], [381.075989, 23.0], [427.081696, 65.0], [554.640625, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 141.0429 Da; putative annotation: N/A; putative formula: C6H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:2002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326379", "EXTRACTSCAN": "4840", "SCANS": "4840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5409000000-b0a27e8a8d607a966459"}, "peaks": [[51.995899, 10.0], [59.0126, 339.0], [71.012497, 157.0], [72.494797, 10.0], [72.991699, 15.0], [78.033699, 18.0], [85.028297, 32.0], [86.599998, 11.0], [89.023201, 40.0], [95.012901, 14.0], [96.044296, 16.0], [101.023201, 54.0], [110.940804, 11.0], [111.2994, 10.0], [113.023102, 23.0], [114.018303, 17.0], [119.033302, 28.0], [125.011299, 11.0], [140.033997, 341.0], [163.653397, 12.0], [163.8022, 11.0], [188.563705, 11.0], [226.740005, 10.0], [303.874207, 12.0], [320.098785, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 843.7901 Da; putative annotation: N/A; putative formula: C52H101N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1018.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:5815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326380", "EXTRACTSCAN": "4841", "SCANS": "4841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-3923006000-c99330fea5255629d335"}, "peaks": [[71.012299, 36.0], [72.991501, 10.0], [75.007202, 59.0], [85.027901, 289.0], [87.007103, 20.0], [95.012199, 129.0], [99.007103, 103.0], [103.0019, 55.0], [110.939301, 125.0], [112.936302, 84.0], [113.022697, 999.0], [114.026299, 19.0], [115.001801, 16.0], [117.017601, 36.0], [129.017593, 28.0], [157.012604, 26.0], [175.022995, 390.0], [286.971008, 305.0], [287.975403, 12.0], [288.968109, 199.0], [290.966309, 12.0], [322.947815, 269.0], [324.945099, 328.0], [326.942993, 56.0], [346.928711, 12.0], [380.905914, 13.0], [382.902405, 21.0], [668.885315, 102.0], [669.887878, 10.0], [670.88208, 616.0], [671.885803, 36.0], [672.879272, 522.0], [673.88501, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 310.2501 Da; putative annotation: N/A; putative formula: C19H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:13575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326381", "EXTRACTSCAN": "4842", "SCANS": "4842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9551000000-54eb473ddafd17e66cd3"}, "peaks": [[51.019699, 53.0], [51.948601, 60.0], [54.260502, 52.0], [59.013199, 260.0], [60.233002, 63.0], [68.0793, 62.0], [71.013397, 425.0], [71.635002, 56.0], [75.8489, 66.0], [83.013603, 106.0], [83.548203, 59.0], [84.204201, 59.0], [85.730797, 63.0], [87.008499, 618.0], [87.852699, 58.0], [89.022102, 61.0], [89.0242, 668.0], [89.053596, 57.0], [89.545799, 59.0], [90.844498, 62.0], [91.913597, 114.0], [97.405502, 73.0], [97.626297, 58.0], [98.437302, 67.0], [101.0243, 326.0], [104.233101, 75.0], [112.985397, 86.0], [113.024399, 474.0], [119.034798, 173.0], [131.695206, 67.0], [142.778107, 66.0], [143.034897, 168.0], [149.647903, 72.0], [161.044998, 162.0], [179.055893, 167.0], [218.377197, 70.0], [265.327606, 73.0], [281.248413, 999.0], [281.262207, 89.0], [282.251587, 189.0], [293.71521, 68.0], [295.263611, 581.0], [323.098114, 196.0], [323.259888, 89.0], [335.601715, 83.0], [341.109314, 293.0], [614.469482, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 300.097 Da; putative annotation: N/A; putative formula: C13H12N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:10678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326382", "EXTRACTSCAN": "4843", "SCANS": "4843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1459000000-c286d7176de09d1fb012"}, "peaks": [[59.0131, 13.0], [71.013199, 11.0], [83.049797, 183.0], [101.0606, 56.0], [109.029404, 51.0], [115.076302, 87.0], [121.029404, 233.0], [122.0327, 14.0], [147.044998, 87.0], [179.071106, 77.0], [205.086807, 656.0], [206.090103, 82.0], [217.086807, 11.0], [327.123596, 999.0], [328.127014, 198.0], [591.24292, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 332.0743 Da; putative annotation: N/A; putative formula: C13H16O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:10109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326383", "EXTRACTSCAN": "4844", "SCANS": "4844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5829100000-bd1bcf58a5cb8997161b"}, "peaks": [[50.999401, 56.0], [53.4935, 53.0], [56.7393, 52.0], [57.124699, 55.0], [57.137901, 58.0], [58.744999, 53.0], [59.0131, 72.0], [59.3946, 58.0], [81.170097, 66.0], [83.049698, 199.0], [85.596901, 68.0], [88.175797, 68.0], [92.863297, 68.0], [106.948196, 74.0], [109.713303, 77.0], [112.985397, 81.0], [121.029404, 259.0], [122.799103, 68.0], [125.024498, 81.0], [149.060898, 73.0], [155.990097, 76.0], [169.014206, 237.0], [189.092102, 265.0], [205.0867, 411.0], [311.129089, 999.0], [312.132812, 207.0], [336.110413, 68.0], [345.939514, 72.0], [388.156586, 76.0], [435.674103, 78.0], [463.140106, 138.0], [617.776184, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 36.5711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000795:scan:2875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326384", "EXTRACTSCAN": "4845", "SCANS": "4845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0119000000-21df5e8aabf5a3a6e367"}, "peaks": [[59.012402, 53.0], [66.202499, 32.0], [71.012497, 24.0], [89.023003, 71.0], [101.023102, 23.0], [113.022903, 20.0], [119.0336, 41.0], [121.028, 19.0], [143.034195, 23.0], [161.045197, 29.0], [179.055893, 159.0], [197.021194, 21.0], [215.032898, 183.0], [255.232101, 18.0], [341.10849, 999.0], [342.111603, 130.0], [377.087097, 442.0], [378.089294, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 38.5011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000799:scan:3018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326385", "EXTRACTSCAN": "4846", "SCANS": "4846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1119000000-173123a2200d1210be56"}, "peaks": [[59.011398, 34.0], [59.0131, 55.0], [66.205002, 28.0], [66.2071, 14.0], [71.013298, 15.0], [89.021004, 16.0], [89.023804, 56.0], [101.024101, 19.0], [113.024002, 16.0], [119.034897, 37.0], [123.045197, 51.0], [143.035004, 19.0], [161.046005, 30.0], [179.055893, 147.0], [199.018097, 25.0], [217.028503, 172.0], [255.2332, 56.0], [283.264008, 32.0], [297.244812, 16.0], [303.234406, 41.0], [341.10849, 999.0], [342.111786, 112.0], [343.113098, 97.0], [379.081512, 410.0], [379.253204, 15.0], [380.088013, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 418.1472 Da; putative annotation: N/A; putative formula: C16H22N10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1028:scan:1115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326386", "EXTRACTSCAN": "4847", "SCANS": "4847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-0906000000-57bceddbc33e1416a34e"}, "peaks": [[108.021698, 345.0], [109.029602, 163.0], [151.040207, 13.0], [152.011597, 605.0], [153.019394, 195.0], [163.040207, 13.0], [165.019501, 14.0], [202.078796, 57.0], [315.071991, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 267.1551 Da; putative annotation: N/A; putative formula: C9H17N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:1160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326387", "EXTRACTSCAN": "4848", "SCANS": "4848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-7900300000-a14127d94f0d032d4065"}, "peaks": [[59.013199, 999.0], [60.016602, 115.0], [61.987701, 49.0], [71.013298, 218.0], [72.016701, 39.0], [72.9925, 36.0], [73.752296, 14.0], [75.684196, 17.0], [85.028999, 27.0], [85.883202, 14.0], [87.008499, 32.0], [89.0242, 488.0], [90.027397, 88.0], [92.4552, 18.0], [95.013397, 17.0], [101.0243, 150.0], [102.027603, 53.0], [113.024597, 148.0], [114.027702, 64.0], [119.035004, 273.0], [120.0382, 68.0], [131.034607, 40.0], [143.035004, 73.0], [144.037994, 26.0], [149.045105, 22.0], [157.577805, 19.0], [161.045593, 285.0], [161.096893, 15.0], [162.048706, 92.0], [179.040207, 38.0], [179.056107, 769.0], [179.108002, 103.0], [179.121399, 16.0], [180.059402, 295.0], [180.110794, 125.0], [223.132904, 27.0], [224.137497, 42.0], [239.076706, 51.0], [295.025299, 90.0], [296.028992, 77.0], [302.038208, 22.0], [303.664612, 16.0], [323.017609, 28.0], [341.159088, 28.0], [342.163605, 114.0], [386.190186, 74.0], [420.495605, 19.0], [427.461487, 19.0], [446.063385, 146.0], [446.211212, 900.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 547.4964 Da; putative annotation: N/A; putative formula: C35H65NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "726.552000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E3_NEG:scan:7612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326388", "EXTRACTSCAN": "4849", "SCANS": "4849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300020100-fd68bd0f5734962793cc"}, "peaks": [[55.017601, 14.0], [57.033298, 16.0], [58.0047, 24.0], [59.012501, 999.0], [60.722698, 24.0], [69.033302, 14.0], [71.012497, 503.0], [72.991798, 41.0], [73.028198, 17.0], [80.730904, 21.0], [83.012497, 26.0], [85.028198, 91.0], [87.007401, 21.0], [89.023102, 361.0], [95.012497, 36.0], [96.778099, 20.0], [101.023102, 281.0], [113.023003, 153.0], [119.033501, 217.0], [131.0336, 16.0], [143.0336, 46.0], [149.044296, 19.0], [161.0439, 36.0], [179.054901, 86.0], [223.2061, 10.0], [225.221497, 96.0], [251.236893, 13.0], [253.216705, 24.0], [271.227509, 44.0], [292.263885, 18.0], [296.259888, 40.0], [546.489075, 459.0], [547.492188, 16.0], [564.499084, 199.0], [726.552612, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 561.5117 Da; putative annotation: N/A; putative formula: C36H67NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.568000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E4_NEG:scan:8030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326389", "EXTRACTSCAN": "4850", "SCANS": "4850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9310020100-1e8aa7ef6dad95379b86"}, "peaks": [[57.033401, 15.0], [58.0047, 29.0], [59.012501, 999.0], [59.0149, 13.0], [62.2798, 28.0], [69.493896, 11.0], [71.008499, 24.0], [71.012398, 500.0], [72.9916, 51.0], [78.957603, 36.0], [82.287598, 29.0], [83.012299, 26.0], [85.028, 90.0], [89.017799, 23.0], [89.023003, 357.0], [95.012299, 36.0], [96.777702, 52.0], [101.022903, 260.0], [113.022903, 163.0], [119.033501, 219.0], [124.838898, 12.0], [131.033005, 18.0], [138.612793, 14.0], [143.033295, 27.0], [149.0439, 23.0], [161.044006, 25.0], [164.004303, 13.0], [179.054993, 83.0], [222.408401, 16.0], [225.221405, 29.0], [228.897293, 15.0], [239.237503, 45.0], [271.229401, 23.0], [279.230194, 31.0], [281.248413, 43.0], [285.243988, 19.0], [292.265198, 16.0], [296.258087, 25.0], [310.273712, 30.0], [388.041107, 13.0], [537.238098, 18.0], [560.504822, 467.0], [561.505371, 34.0], [578.51593, 230.0], [740.567627, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 565.5075 Da; putative annotation: N/A; putative formula: C36H71NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.564000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:7582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326390", "EXTRACTSCAN": "4851", "SCANS": "4851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c03-9300020200-41c59ff3dfd201b13582"}, "peaks": [[55.017502, 16.0], [58.004601, 32.0], [59.012501, 999.0], [62.723598, 19.0], [64.595901, 13.0], [70.028397, 21.0], [71.012497, 522.0], [72.991699, 48.0], [78.957603, 29.0], [82.732002, 40.0], [83.012398, 22.0], [85.028198, 101.0], [87.007599, 11.0], [89.017998, 17.0], [89.023102, 319.0], [95.012604, 23.0], [96.776497, 36.0], [96.783302, 22.0], [98.022903, 17.0], [101.023102, 256.0], [101.265198, 12.0], [105.646896, 12.0], [108.080902, 17.0], [113.022903, 152.0], [119.033501, 190.0], [126.090599, 23.0], [131.033096, 25.0], [143.033493, 31.0], [149.0439, 21.0], [161.043793, 34.0], [179.054794, 111.0], [225.221497, 122.0], [253.216797, 31.0], [255.232498, 20.0], [271.227386, 27.0], [296.259003, 31.0], [327.466095, 14.0], [338.272308, 14.0], [362.306793, 40.0], [374.290192, 17.0], [380.316193, 28.0], [546.490112, 31.0], [564.431824, 11.0], [564.499695, 384.0], [582.509277, 142.0], [698.640625, 57.0], [744.564209, 679.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F7:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326391", "EXTRACTSCAN": "4852", "SCANS": "4852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9700000000-8d543f5517c3d3a3f20b"}, "peaks": [[58.350399, 80.0], [59.0131, 314.0], [68.293198, 73.0], [71.013298, 488.0], [73.028999, 210.0], [80.980202, 434.0], [85.029297, 184.0], [85.212303, 95.0], [89.024101, 320.0], [90.990898, 77.0], [97.0271, 163.0], [101.0243, 157.0], [106.986198, 999.0], [113.024498, 169.0], [125.0177, 88.0], [161.0457, 300.0], [163.039001, 83.0], [192.041901, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydroplumericinic acid (delta mass: 278.0677 Da; putative annotation: N/A; putative formula: C10H19N2OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8323:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326392", "EXTRACTSCAN": "4853", "SCANS": "4853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0890000000-a7c66e62152ffba32049"}, "peaks": [[130.042603, 10.0], [131.0858, 14.0], [143.087906, 47.0], [146.035507, 36.0], [159.084198, 26.0], [160.053604, 17.0], [161.098099, 84.0], [171.082504, 91.0], [174.070999, 16.0], [187.076706, 69.0], [189.091095, 766.0], [215.070999, 61.0], [232.681595, 10.0], [233.081497, 219.0], [277.071014, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 74.0149 Da; putative annotation: N/A; putative formula: H3N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326393", "EXTRACTSCAN": "4854", "SCANS": "4854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-fcf726c8e8900ba82341"}, "peaks": [[58.004601, 78.0], [59.012402, 999.0], [59.0149, 11.0], [71.012398, 653.0], [72.991699, 99.0], [73.028099, 59.0], [85.028099, 99.0], [87.007202, 21.0], [89.023102, 348.0], [89.028603, 11.0], [99.043602, 23.0], [101.023201, 34.0], [119.049103, 222.0], [121.039902, 47.0], [127.038803, 10.0], [132.979507, 10.0], [134.983994, 13.0], [162.892105, 11.0], [163.003204, 32.0], [163.039093, 66.0], [163.050705, 105.0], [163.061295, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 350.157 Da; putative annotation: N/A; putative formula: C20H22N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:10809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326394", "EXTRACTSCAN": "4855", "SCANS": "4855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4968000000-8d187e8be26b86a625bb"}, "peaks": [[57.053398, 26.0], [57.0611, 26.0], [59.0131, 28.0], [60.571301, 26.0], [63.341999, 32.0], [65.224098, 32.0], [67.3507, 31.0], [71.013496, 52.0], [72.018898, 27.0], [73.666, 28.0], [74.283997, 28.0], [80.072197, 29.0], [83.049896, 239.0], [87.4375, 32.0], [87.570297, 33.0], [89.783203, 38.0], [95.163696, 33.0], [104.953598, 30.0], [105.9543, 31.0], [109.029503, 65.0], [112.986099, 44.0], [116.928299, 33.0], [121.029602, 230.0], [125.097198, 85.0], [127.7985, 34.0], [129.300201, 30.0], [130.117004, 33.0], [141.564194, 33.0], [147.044907, 69.0], [151.143204, 33.0], [169.014297, 76.0], [179.071106, 58.0], [187.097504, 411.0], [188.100998, 53.0], [203.757706, 36.0], [205.086899, 627.0], [206.0905, 99.0], [211.097702, 78.0], [226.149796, 32.0], [229.107895, 52.0], [274.202911, 44.0], [327.123688, 999.0], [328.127106, 215.0], [384.987396, 120.0], [452.262085, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 398.1778 Da; putative annotation: N/A; putative formula: C21H26N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:8013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326395", "EXTRACTSCAN": "4856", "SCANS": "4856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2296100000-5204a0c4cf8c93e5a579"}, "peaks": [[53.811199, 28.0], [55.339401, 25.0], [58.130798, 30.0], [58.4198, 26.0], [59.013199, 34.0], [60.020901, 30.0], [66.648598, 23.0], [69.995102, 27.0], [71.013397, 29.0], [72.839401, 26.0], [75.008202, 134.0], [83.049698, 141.0], [89.0243, 28.0], [109.029404, 68.0], [112.0075, 28.0], [116.899902, 28.0], [121.029297, 249.0], [130.350098, 33.0], [147.044907, 68.0], [161.232407, 38.0], [179.071396, 70.0], [205.086807, 696.0], [205.095901, 42.0], [206.0905, 84.0], [209.767807, 33.0], [237.429001, 30.0], [247.024597, 314.0], [247.118301, 375.0], [248.122299, 68.0], [249.004501, 39.0], [253.189697, 31.0], [271.209015, 28.0], [281.757812, 31.0], [327.123596, 999.0], [328.127014, 250.0], [417.977814, 33.0], [455.190613, 32.0], [477.175507, 148.0], [478.17981, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 535.2987 Da; putative annotation: N/A; putative formula: C38H37N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B11_278:scan:1868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326396", "EXTRACTSCAN": "4857", "SCANS": "4857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9501003000-e7a7e647e446c2a7c7c8"}, "peaks": [[59.0131, 842.0], [60.068901, 133.0], [62.764999, 116.0], [63.7948, 110.0], [71.013199, 468.0], [76.717003, 148.0], [85.028999, 198.0], [88.539398, 140.0], [89.024002, 501.0], [101.0242, 303.0], [108.3806, 153.0], [113.0243, 307.0], [113.041397, 146.0], [115.391403, 168.0], [140.7332, 162.0], [159.931198, 160.0], [179.055893, 346.0], [289.919006, 145.0], [339.786896, 169.0], [374.456696, 168.0], [428.774689, 175.0], [671.349182, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 135.9771 Da; putative annotation: N/A; putative formula: C2H4N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:4804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326397", "EXTRACTSCAN": "4858", "SCANS": "4858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-3c0658ccf40e5260e0ee"}, "peaks": [[112.986298, 36.0], [179.108795, 20.0], [245.155899, 36.0], [271.134796, 40.0], [289.145599, 40.0], [295.208588, 21.0], [311.202606, 20.0], [313.219513, 59.0], [339.197906, 481.0], [357.208496, 999.0], [379.190308, 266.0], [399.196686, 94.0], [425.185699, 13.0], [493.301788, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 815.6541 Da; putative annotation: N/A; putative formula: C52H85N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1172.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:5634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326398", "EXTRACTSCAN": "4859", "SCANS": "4859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-760383359921379285bd"}, "peaks": [[86.990402, 17.0], [117.246902, 19.0], [118.666496, 19.0], [156.481003, 18.0], [157.299698, 20.0], [191.109406, 22.0], [234.759201, 18.0], [313.218903, 138.0], [333.817688, 20.0], [339.199097, 68.0], [357.208191, 999.0], [382.278198, 21.0], [422.333893, 19.0], [724.410278, 26.0], [792.323181, 26.0], [793.333374, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 276.0974 Da; putative annotation: N/A; putative formula: C19H16S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-1_neg:scan:2915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326399", "EXTRACTSCAN": "4860", "SCANS": "4860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0392210000-8fa0da0c2c8a81b73d43"}, "peaks": [[92.050003, 16.0], [100.041702, 54.0], [116.052002, 76.0], [127.053497, 18.0], [142.067001, 81.0], [156.072403, 24.0], [156.086502, 10.0], [158.099106, 17.0], [165.106201, 16.0], [180.071594, 12.0], [183.093994, 12.0], [185.109604, 123.0], [191.078293, 20.0], [196.060501, 11.0], [226.120895, 12.0], [228.368301, 13.0], [229.099197, 999.0], [261.125092, 13.0], [275.105591, 54.0], [315.137299, 36.0], [331.1427, 26.0], [359.123688, 172.0], [376.151886, 12.0], [389.185791, 32.0], [431.168213, 25.0], [443.166687, 13.0], [459.167206, 17.0], [461.201111, 13.0], [467.19989, 13.0], [467.224091, 13.0], [469.187897, 26.0], [469.274597, 26.0], [469.2995, 33.0], [487.173187, 54.0], [487.19751, 29.0], [505.191803, 98.0], [505.241394, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 468.289 Da; putative annotation: N/A; putative formula: C30H36N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12a-B-CC:scan:7377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326400", "EXTRACTSCAN": "4861", "SCANS": "4861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-6900000000-c70c0c6b6cf353280225"}, "peaks": [[58.004398, 20.0], [59.012299, 210.0], [66.700104, 19.0], [71.012299, 216.0], [72.9916, 448.0], [73.028, 36.0], [82.8442, 19.0], [85.027901, 197.0], [87.369598, 23.0], [89.022903, 148.0], [92.107201, 28.0], [95.012703, 52.0], [96.958397, 28.0], [101.022903, 154.0], [103.002403, 131.0], [113.023102, 466.0], [129.018097, 55.0], [131.033905, 113.0], [133.013107, 68.0], [144.706207, 23.0], [157.013901, 29.0], [175.024506, 55.0], [178.582504, 26.0], [186.161499, 26.0], [193.034698, 999.0], [216.371704, 23.0], [378.60321, 23.0], [423.210907, 26.0], [436.480804, 26.0], [543.711792, 24.0], [661.323914, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 551.1379 Da; putative annotation: N/A; putative formula: C36H25NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-B-CC:scan:5464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326401", "EXTRACTSCAN": "4862", "SCANS": "4862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9570000000-df722e6134a867bd32a5"}, "peaks": [[52.021099, 36.0], [57.033199, 70.0], [57.2085, 36.0], [71.517097, 41.0], [75.031303, 35.0], [85.028, 999.0], [86.031403, 142.0], [91.681999, 39.0], [92.111, 69.0], [129.017899, 110.0], [147.028793, 82.0], [171.974197, 45.0], [191.019104, 560.0], [192.022202, 108.0], [201.882095, 42.0], [209.029694, 900.0], [210.033401, 219.0], [242.719604, 43.0], [246.307098, 48.0], [277.420013, 37.0], [387.852386, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C - 40.0 eV (delta mass: 288.0632 Da; putative annotation: N/A; putative formula: C10H17N4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:1770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326402", "EXTRACTSCAN": "4863", "SCANS": "4863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-6900000000-6316378ccdadeabab0e2"}, "peaks": [[50.8274, 18.0], [52.270599, 19.0], [52.721401, 15.0], [57.0345, 52.0], [59.013901, 282.0], [69.865402, 17.0], [71.013901, 337.0], [72.992996, 41.0], [75.008698, 62.0], [79.330902, 18.0], [83.013901, 28.0], [85.029602, 23.0], [87.008797, 958.0], [87.014297, 35.0], [89.023903, 20.0], [89.039597, 18.0], [92.781898, 17.0], [109.029602, 64.0], [113.025002, 27.0], [114.995903, 44.0], [115.003799, 682.0], [115.011902, 37.0], [121.029701, 30.0], [123.044899, 33.0], [125.024498, 156.0], [133.0298, 23.0], [135.030197, 41.0], [137.024704, 34.0], [148.016495, 47.0], [149.024704, 42.0], [151.040298, 31.0], [161.024597, 56.0], [161.061096, 24.0], [163.041199, 22.0], [164.012497, 26.0], [175.009293, 35.0], [175.024902, 999.0], [177.019699, 81.0], [178.027206, 34.0], [179.035095, 30.0], [193.014496, 31.0], [202.998795, 27.0], [204.006393, 45.0], [283.062805, 32.0], [327.052185, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 347.1216 Da; putative annotation: N/A; putative formula: C14H21NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run306:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326403", "EXTRACTSCAN": "4864", "SCANS": "4864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-0906000000-28d998bbb237c1612aba"}, "peaks": [[108.021698, 349.0], [109.029503, 172.0], [151.039993, 12.0], [152.011597, 593.0], [153.019394, 208.0], [163.040207, 15.0], [165.019394, 11.0], [166.050903, 17.0], [202.078796, 116.0], [202.095901, 19.0], [202.100601, 14.0], [315.072296, 999.0], [316.0755, 15.0], [346.114594, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cys-Gly (delta mass: 156.1149 Da; putative annotation: N/A; putative formula: C9H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B7:scan:1103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326404", "EXTRACTSCAN": "4865", "SCANS": "4865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-3900000000-0b25890f999526519fa8"}, "peaks": [[58.029598, 117.0], [65.925499, 28.0], [70.030098, 31.0], [74.024803, 157.0], [79.957703, 34.0], [80.965302, 38.0], [83.050102, 43.0], [87.009003, 111.0], [91.794197, 28.0], [96.085503, 32.0], [99.056396, 172.0], [120.012604, 50.0], [125.097099, 55.0], [127.022903, 28.0], [131.046005, 41.0], [143.046204, 557.0], [145.050507, 28.0], [171.085495, 44.0], [177.033997, 999.0], [187.098206, 40.0], [215.128799, 35.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLACETATE\"\" (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:2126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326405", "EXTRACTSCAN": "4866", "SCANS": "4866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-d49a7759d99d329ae7e2"}, "peaks": [[54.023899, 13.0], [70.720703, 15.0], [70.723999, 30.0], [71.500999, 11.0], [83.012199, 20.0], [95.012398, 18.0], [105.348, 13.0], [108.019897, 44.0], [111.007401, 36.0], [123.006798, 36.0], [124.014702, 48.0], [151.002808, 12.0], [152.009796, 71.0], [156.299698, 13.0], [158.0793, 13.0], [167.018997, 31.0], [167.033707, 999.0], [167.044296, 16.0], [167.048492, 22.0], [180.563095, 17.0], [183.482803, 13.0], [203.452194, 13.0], [314.078308, 23.0], [329.085693, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 603.5983 Da; putative annotation: N/A; putative formula: C40H77NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.654000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:12834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326406", "EXTRACTSCAN": "4867", "SCANS": "4867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9512001000-8db8e43c7c8473fb11dc"}, "peaks": [[59.0135, 999.0], [71.013397, 521.0], [78.959, 191.0], [85.0289, 92.0], [89.024002, 655.0], [101.0242, 410.0], [108.854698, 101.0], [113.024498, 191.0], [119.035103, 222.0], [120.066902, 107.0], [140.703293, 114.0], [150.303406, 96.0], [178.285599, 219.0], [210.630402, 106.0], [221.628601, 105.0], [253.095901, 105.0], [321.316711, 147.0], [364.359192, 377.0], [375.933807, 103.0], [620.60321, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 306.0739 Da; putative annotation: N/A; putative formula: C15H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:1086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326407", "EXTRACTSCAN": "4868", "SCANS": "4868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-0906000000-276ede43b9db0322691e"}, "peaks": [[108.021698, 358.0], [109.029503, 179.0], [151.0401, 13.0], [152.011505, 608.0], [153.019394, 190.0], [163.0401, 13.0], [165.019394, 14.0], [202.078796, 56.0], [305.066895, 16.0], [315.072296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU072952 Monobenzyl phthalate|2-phenylmethoxycarbonylbenzoic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:4401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326408", "EXTRACTSCAN": "4869", "SCANS": "4869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-1900000000-a096f5609cd070547db8"}, "peaks": [[75.023598, 16.0], [77.0392, 14.0], [84.990501, 439.0], [93.0345, 62.0], [105.034401, 172.0], [107.050102, 999.0], [107.070702, 11.0], [108.021599, 12.0], [121.029404, 599.0], [123.045097, 118.0], [125.060699, 25.0], [134.061096, 18.0], [147.008606, 150.0], [147.042603, 11.0], [149.024307, 47.0], [151.039902, 26.0], [165.019104, 44.0], [175.037598, 51.0], [181.065903, 21.0], [183.081406, 158.0], [184.037704, 40.0], [185.033005, 133.0], [255.039001, 19.0], [255.066803, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 308.0163 Da; putative annotation: N/A; putative formula: C9H16N2O2P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_10NEG:scan:5103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326409", "EXTRACTSCAN": "4870", "SCANS": "4870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-1901000000-d1c18700bd3922ff455e"}, "peaks": [[71.014397, 24.0], [72.993698, 11.0], [85.030197, 272.0], [95.014702, 105.0], [99.009804, 11.0], [113.025398, 726.0], [113.098198, 77.0], [114.028801, 22.0], [115.0047, 25.0], [121.030602, 20.0], [131.036301, 27.0], [133.015503, 36.0], [157.015793, 10.0], [159.104202, 999.0], [173.476593, 10.0], [175.026596, 235.0], [176.030106, 11.0], [182.031494, 312.0], [245.994095, 17.0], [304.058105, 11.0], [307.121796, 64.0], [398.066895, 477.0], [483.044586, 32.0], [483.155914, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 313.0274 Da; putative annotation: N/A; putative formula: C13H17NP2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_20NEG:scan:5118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326410", "EXTRACTSCAN": "4871", "SCANS": "4871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xs-3931000000-792ab91f2c75a2fa087f"}, "peaks": [[71.014099, 36.0], [72.993401, 34.0], [73.0299, 13.0], [75.0093, 44.0], [83.014397, 12.0], [85.030197, 429.0], [87.0093, 24.0], [89.025101, 28.0], [95.014603, 156.0], [99.0093, 39.0], [101.025101, 25.0], [103.004303, 41.0], [113.025398, 999.0], [114.028503, 12.0], [129.020706, 43.0], [131.036102, 55.0], [157.015701, 20.0], [175.026505, 239.0], [177.042404, 66.0], [193.037201, 125.0], [194.062607, 37.0], [195.052902, 503.0], [230.0401, 71.0], [232.036896, 35.0], [266.017303, 218.0], [267.327087, 10.0], [268.014313, 421.0], [310.00769, 84.0], [311.985687, 34.0], [312.0047, 118.0], [357.345306, 10.0], [488.039612, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 147.0158 Da; putative annotation: N/A; putative formula: C4H5NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_I_MSMS:scan:4885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326411", "EXTRACTSCAN": "4872", "SCANS": "4872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290200000-c52cfae915b39450cbef"}, "peaks": [[66.5681, 16.0], [70.029297, 12.0], [130.033707, 56.0], [146.082901, 232.0], [147.060303, 33.0], [217.120193, 145.0], [244.0448, 30.0], [275.108002, 27.0], [277.12381, 999.0], [424.106201, 11.0], [424.139008, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucobrassicanapin (delta mass: 409.0482 Da; putative annotation: N/A; putative formula: C18H11N5O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:2631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326412", "EXTRACTSCAN": "4873", "SCANS": "4873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9008000000-888ce96d5dfe60d294f2"}, "peaks": [[66.305, 27.0], [66.305603, 39.0], [66.306099, 43.0], [66.306602, 29.0], [74.989601, 56.0], [74.990196, 97.0], [74.990799, 125.0], [74.991402, 96.0], [74.992104, 56.0], [79.956497, 42.0], [79.957199, 59.0], [79.957802, 50.0], [79.958504, 30.0], [95.949997, 49.0], [95.950897, 101.0], [95.951797, 155.0], [95.952698, 152.0], [95.953499, 97.0], [95.954399, 46.0], [96.9561, 27.0], [96.957001, 98.0], [96.957901, 319.0], [96.958801, 581.0], [96.959801, 815.0], [96.960701, 700.0], [96.961601, 425.0], [96.962502, 172.0], [96.963402, 48.0], [144.047897, 30.0], [144.0495, 32.0], [195.032898, 28.0], [195.0354, 23.0], [259.009491, 25.0], [259.013489, 28.0], [386.028687, 35.0], [386.035889, 127.0], [386.043091, 406.0], [386.050293, 728.0], [386.057495, 999.0], [386.064697, 831.0], [386.071899, 499.0], [386.079102, 191.0], [386.086304, 53.0], [387.045502, 31.0], [387.052704, 57.0], [387.059906, 82.0], [387.067108, 73.0], [387.07431, 45.0], [389.599701, 32.0], [389.606995, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307265 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 696.1293 Da; putative annotation: N/A; putative formula: C42H24N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1084.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326413", "EXTRACTSCAN": "4874", "SCANS": "4874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1009000000-7c831eee6f78d28b7875"}, "peaks": [[95.952202, 11.0], [96.9571, 18.0], [96.958, 57.0], [96.9589, 102.0], [96.959801, 140.0], [96.960701, 118.0], [96.961601, 71.0], [96.962502, 27.0], [146.023804, 23.0], [146.025497, 47.0], [146.027206, 72.0], [146.0289, 72.0], [146.030502, 47.0], [146.032196, 23.0], [195.031998, 11.0], [240.999893, 14.0], [241.003494, 15.0], [259.006104, 13.0], [259.010101, 22.0], [259.014008, 24.0], [259.018005, 17.0], [387.992889, 16.0], [388.000092, 20.0], [388.007385, 35.0], [388.014587, 120.0], [388.021912, 390.0], [388.029114, 712.0], [388.036407, 999.0], [388.04361, 856.0], [388.050903, 519.0], [388.058105, 207.0], [388.065399, 57.0], [388.072601, 21.0], [388.079895, 18.0], [389.024414, 26.0], [389.031708, 49.0], [389.039001, 70.0], [389.046295, 62.0], [389.053589, 38.0], [389.060913, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinoline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 46.0047 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-rf:scan:266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326414", "EXTRACTSCAN": "4875", "SCANS": "4875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006y-2900000000-f0293eaef9e35628d59d"}, "peaks": [[41.002102, 83.0], [41.996101, 83.0], [44.997002, 36.0], [49.997898, 36.0], [57.974701, 36.0], [61.986099, 83.0], [63.4519, 36.0], [65.014099, 83.0], [65.992302, 36.0], [67.027298, 36.0], [68.007698, 36.0], [68.988297, 42.0], [71.008301, 36.0], [77.964996, 36.0], [79.955597, 83.0], [80.913597, 42.0], [81.224899, 36.0], [89.012901, 42.0], [92.002403, 36.0], [94.027397, 83.0], [96.955299, 166.0], [102.026703, 36.0], [110.019096, 42.0], [114.935898, 125.0], [116.047501, 208.0], [116.930298, 42.0], [122.022499, 42.0], [129.046295, 42.0], [130.065201, 83.0], [131.033493, 166.0], [134.023407, 42.0], [135.999298, 42.0], [137.926895, 42.0], [143.042297, 36.0], [144.037399, 999.0], [145.610306, 42.0], [146.058395, 393.0], [156.010803, 42.0], [160.013901, 36.0], [163.0289, 42.0], [172.032394, 558.0], [173.045898, 36.0], [173.867706, 36.0], [174.054901, 377.0], [174.394394, 36.0], [178.507004, 36.0], [179.1987, 36.0], [187.993896, 42.0], [191.029495, 42.0], [218.050797, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU044753 2,4-Dinitrophenol (delta mass: 189.0035 Da; putative annotation: N/A; putative formula: C5H-1N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:3639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326415", "EXTRACTSCAN": "4876", "SCANS": "4876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-1900000000-39cdbfdc072f9b705ba7"}, "peaks": [[50.540501, 26.0], [50.582199, 25.0], [54.327702, 26.0], [56.040001, 24.0], [60.2173, 24.0], [62.866798, 28.0], [67.0186, 37.0], [69.034302, 29.0], [69.694702, 29.0], [88.8368, 28.0], [92.651398, 30.0], [95.013702, 156.0], [100.382401, 31.0], [107.7929, 29.0], [123.008698, 508.0], [125.011902, 56.0], [153.006607, 443.0], [173.928299, 33.0], [183.004501, 999.0], [192.942596, 33.0], [195.913803, 29.0], [259.473511, 33.0], [337.136688, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU048352 Enterolactone|(-)-Enterolactone|(3R,4R)-3,4-bis[(3-hydroxyphenyl)methyl]oxolan-2-one (delta mass: 358.1778 Da; putative annotation: N/A; putative formula: C16H31N4O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:3966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326416", "EXTRACTSCAN": "4877", "SCANS": "4877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k92-0970000000-346ab052a541cd1c4ccf"}, "peaks": [[53.038502, 50.0], [61.608799, 46.0], [68.2715, 44.0], [70.377998, 56.0], [78.167198, 48.0], [104.518204, 50.0], [107.050201, 699.0], [119.050102, 310.0], [121.065697, 334.0], [133.065796, 73.0], [138.061707, 50.0], [145.065598, 137.0], [146.757294, 53.0], [147.044601, 59.0], [148.731201, 52.0], [160.668503, 49.0], [161.170197, 48.0], [165.055695, 233.0], [189.055801, 424.0], [196.223404, 49.0], [212.125504, 48.0], [214.921005, 50.0], [221.674301, 48.0], [251.107895, 60.0], [253.123306, 999.0], [262.279388, 48.0], [297.113098, 953.0], [340.927612, 53.0], [504.562103, 59.0], [515.963501, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 112.0524 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run72:scan:2536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326417", "EXTRACTSCAN": "4878", "SCANS": "4878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0810190000-00e662305dd316ed4bdc"}, "peaks": [[83.050201, 65.0], [109.029503, 45.0], [111.045197, 70.0], [121.029503, 475.0], [121.034798, 12.0], [123.045197, 87.0], [137.024506, 139.0], [155.035004, 146.0], [202.078796, 83.0], [202.095901, 19.0], [202.100601, 10.0], [405.119293, 110.0], [421.114197, 15.0], [527.155884, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 35.9373 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:12509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326418", "EXTRACTSCAN": "4879", "SCANS": "4879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0139000000-377fb3104b1af9202ad6"}, "peaks": [[99.082001, 12.0], [127.112602, 16.0], [139.112396, 43.0], [171.102005, 115.0], [183.136505, 18.0], [193.121704, 13.0], [209.118607, 16.0], [211.133606, 187.0], [229.144104, 132.0], [293.212402, 22.0], [311.227203, 22.0], [327.217896, 15.0], [328.185394, 14.0], [329.2341, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytarabine (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_1:scan:1442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326419", "EXTRACTSCAN": "4880", "SCANS": "4880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0920000000-8bb5c94dddceac984ae8"}, "peaks": [[59.0126, 65.0], [67.028801, 22.0], [81.044296, 45.0], [91.028397, 44.0], [109.039101, 999.0], [110.034401, 446.0], [152.045303, 151.0], [242.079407, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Gly (delta mass: 44.0266 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:10:scan:919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326420", "EXTRACTSCAN": "4881", "SCANS": "4881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6390000000-bf4428d491538e6fb1f0"}, "peaks": [[74.023697, 294.0], [83.0242, 20.0], [85.039803, 478.0], [91.054398, 55.0], [111.019096, 220.0], [111.055496, 19.0], [147.044693, 11.0], [160.076096, 122.0], [164.070999, 31.0], [175.087402, 48.0], [186.092606, 10.0], [203.082596, 98.0], [204.066406, 11.0], [221.093002, 999.0], [265.119904, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-2-E098_IR002__066:scan:5448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326421", "EXTRACTSCAN": "4882", "SCANS": "4882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9300000000-546a8459153c7c829e1f"}, "peaks": [[58.7127, 18.0], [59.0121, 999.0], [59.3769, 19.0], [66.858597, 24.0], [71.0121, 887.0], [72.991302, 45.0], [73.027901, 41.0], [83.012398, 25.0], [85.027802, 149.0], [86.155098, 20.0], [87.007004, 34.0], [89.022797, 652.0], [89.098999, 20.0], [95.012199, 49.0], [101.022697, 551.0], [113.022903, 388.0], [119.033302, 51.0], [125.960503, 22.0], [131.844803, 21.0], [147.369293, 23.0], [161.043503, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 516.2201 Da; putative annotation: N/A; putative formula: C37H28N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326422", "EXTRACTSCAN": "4883", "SCANS": "4883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-7930000000-b9a86ff908c93e2c6414"}, "peaks": [[58.004601, 34.0], [59.009399, 36.0], [59.012501, 918.0], [71.012398, 659.0], [72.991501, 94.0], [73.027901, 84.0], [83.012299, 64.0], [85.028099, 144.0], [87.007202, 51.0], [89.023003, 999.0], [91.801598, 57.0], [95.012299, 45.0], [95.048599, 46.0], [96.958504, 23.0], [99.007301, 37.0], [99.043701, 66.0], [101.023003, 641.0], [107.049004, 35.0], [109.027802, 27.0], [113.023003, 360.0], [116.926903, 47.0], [119.0336, 415.0], [121.0494, 402.0], [131.033295, 31.0], [135.0439, 134.0], [143.033997, 43.0], [149.044006, 34.0], [157.064499, 22.0], [159.116302, 26.0], [161.022995, 48.0], [161.044693, 216.0], [161.058502, 23.0], [161.096207, 36.0], [161.132401, 425.0], [162.1353, 27.0], [172.088501, 24.0], [179.034393, 77.0], [179.055405, 123.0], [187.111893, 830.0], [188.1147, 33.0], [191.054001, 30.0], [205.122696, 453.0], [229.122803, 35.0], [231.101898, 130.0], [249.112701, 171.0], [283.102997, 684.0], [515.211975, 245.0], [549.322815, 36.0], [600.600281, 24.0], [670.038391, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 162.0377 Da; putative annotation: N/A; putative formula: C5H11N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326423", "EXTRACTSCAN": "4884", "SCANS": "4884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1890000000-d24345449a9dbb4109c7"}, "peaks": [[59.012299, 19.0], [71.012299, 14.0], [72.991699, 126.0], [88.986603, 15.0], [89.022903, 16.0], [109.028, 17.0], [121.027496, 11.0], [123.043602, 28.0], [125.022697, 17.0], [133.028107, 29.0], [135.043793, 89.0], [137.022903, 27.0], [139.038895, 59.0], [149.023102, 13.0], [151.038895, 376.0], [161.022995, 22.0], [167.033798, 99.0], [169.049393, 71.0], [177.017899, 17.0], [179.0336, 31.0], [195.0289, 110.0], [211.039307, 29.0], [213.039597, 999.0], [243.089401, 23.0], [285.039886, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 353.2929 Da; putative annotation: N/A; putative formula: C21H39NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:5723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326424", "EXTRACTSCAN": "4885", "SCANS": "4885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvr-9412000000-7e735a61b8575a741f9b"}, "peaks": [[59.009998, 28.0], [59.010899, 18.0], [59.013802, 999.0], [59.750301, 18.0], [71.008797, 21.0], [71.013802, 465.0], [83.013802, 27.0], [85.029503, 50.0], [86.024696, 24.0], [89.0243, 617.0], [92.436501, 16.0], [93.732002, 16.0], [95.014, 18.0], [101.024399, 419.0], [101.032097, 27.0], [113.024498, 218.0], [119.035103, 315.0], [131.034805, 27.0], [143.035004, 21.0], [149.046997, 18.0], [152.995804, 16.0], [153.266602, 16.0], [179.056107, 36.0], [265.253693, 305.0], [308.2966, 151.0], [352.230286, 27.0], [352.285187, 523.0], [352.327606, 15.0], [461.798004, 16.0], [532.349426, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Nicotinamide adenine dinucleotide, reduced (delta mass: 79.9712 Da; putative annotation: N/A; putative formula: C4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:5277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326425", "EXTRACTSCAN": "4886", "SCANS": "4886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-3028966122e42a827536"}, "peaks": [[62.962799, 16.0], [62.963299, 23.0], [62.963699, 33.0], [62.964199, 17.0], [78.954399, 19.0], [78.955101, 26.0], [78.955704, 49.0], [78.956398, 87.0], [78.9571, 200.0], [78.957703, 485.0], [78.958397, 804.0], [78.959, 999.0], [78.959702, 740.0], [78.960403, 410.0], [78.960999, 97.0], [90.101097, 11.0], [96.967697, 24.0], [96.968597, 40.0], [96.969498, 43.0], [96.970398, 28.0], [96.971298, 12.0], [134.044296, 34.0], [134.045807, 60.0], [134.047195, 82.0], [134.048706, 68.0], [134.050201, 40.0], [134.051697, 14.0], [158.919098, 11.0], [158.921005, 40.0], [158.922897, 83.0], [158.924805, 127.0], [158.926697, 123.0], [158.928604, 77.0], [158.930496, 34.0], [174.979401, 12.0], [174.981598, 13.0], [189.983795, 11.0], [189.986298, 11.0], [397.011688, 13.0], [397.019196, 18.0], [397.026703, 17.0], [408.000214, 20.0], [408.007996, 41.0], [408.015808, 37.0], [408.02359, 17.0], [426.012085, 14.0], [426.020386, 18.0], [426.028809, 15.0], [537.338684, 12.0], [537.350525, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 389.1041 Da; putative annotation: N/A; putative formula: C20H16N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326426", "EXTRACTSCAN": "4887", "SCANS": "4887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-d2a5a035b9cb8ed9adb0"}, "peaks": [[79.957703, 101.0], [80.9655, 122.0], [132.046097, 45.0], [133.049194, 16.0], [212.003693, 999.0], [213.007294, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 146.0366 Da; putative annotation: p-Coumaric acid; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4LM_BESC-13-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run26:scan:2496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326427", "EXTRACTSCAN": "4888", "SCANS": "4888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4900000000-c759f7f3e0b44cdde20b"}, "peaks": [[57.033901, 44.0], [59.013199, 19.0], [84.021301, 16.0], [85.029198, 834.0], [93.034203, 12.0], [119.042, 12.0], [119.050201, 194.0], [129.019196, 35.0], [145.029099, 23.0], [147.029999, 173.0], [155.035004, 11.0], [163.039993, 999.0], [173.045395, 113.0], [191.019806, 49.0], [191.056, 126.0], [231.066101, 14.0], [337.057892, 15.0], [337.092896, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.0323 Da; putative annotation: 3-(4-Hydroxyphenyl)-3-oxopropanoic acid; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326428", "EXTRACTSCAN": "4889", "SCANS": "4889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-4912000000-bfbb8244f283ee515814"}, "peaks": [[59.012798, 352.0], [68.772903, 33.0], [71.012802, 236.0], [89.023399, 376.0], [96.959, 182.0], [101.0233, 166.0], [106.3937, 33.0], [112.8507, 28.0], [113.023201, 181.0], [116.927696, 24.0], [118.619102, 25.0], [119.033897, 187.0], [131.033905, 49.0], [135.044006, 243.0], [143.033798, 45.0], [146.747696, 26.0], [161.044693, 59.0], [163.376602, 33.0], [179.034195, 999.0], [179.054901, 194.0], [216.641098, 58.0], [218.117798, 26.0], [221.004303, 52.0], [235.072006, 35.0], [261.008209, 52.0], [261.180206, 27.0], [270.149506, 28.0], [303.500702, 59.0], [307.562408, 34.0], [321.056396, 51.0], [341.086792, 147.0], [341.108398, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 162.0404 Da; putative annotation: Picolinuric acid; putative formula: C8H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:2018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326429", "EXTRACTSCAN": "4890", "SCANS": "4890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0900000000-b28662ae83a83bb9b134"}, "peaks": [[93.034599, 124.0], [108.021698, 16.0], [117.034698, 405.0], [119.050201, 13.0], [120.021797, 14.0], [135.045197, 999.0], [135.051193, 23.0], [135.054306, 17.0], [147.045197, 48.0], [161.024506, 144.0], [165.055695, 449.0], [173.504105, 11.0], [179.035004, 26.0], [202.078796, 106.0], [202.095993, 19.0], [202.100601, 13.0], [327.087585, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 164.0695 Da; putative annotation: Sorbitol - 30.0 eV; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098339_n:scan:148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326430", "EXTRACTSCAN": "4891", "SCANS": "4891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8921000000-40de76afd0d19a3372e2"}, "peaks": [[50.258301, 179.0], [52.637699, 184.0], [59.012299, 621.0], [59.221901, 152.0], [63.654598, 158.0], [69.155701, 186.0], [69.677803, 176.0], [71.012199, 807.0], [73.027802, 301.0], [75.007301, 218.0], [75.843803, 160.0], [85.027702, 203.0], [88.212097, 178.0], [89.022903, 988.0], [91.120697, 201.0], [97.027603, 192.0], [101.023003, 972.0], [113.023102, 999.0], [117.018097, 242.0], [119.033699, 552.0], [159.066299, 222.0], [161.044601, 675.0], [163.059906, 771.0], [179.054993, 475.0], [208.656906, 240.0], [215.0047, 278.0], [247.216202, 211.0], [264.778992, 213.0], [269.383087, 190.0], [287.914703, 203.0], [332.700592, 250.0], [343.124786, 417.0], [398.859192, 224.0], [459.049103, 246.0], [475.595612, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 648.2093 Da; putative annotation: STACHYOSE; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_12:scan:6340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326431", "EXTRACTSCAN": "4892", "SCANS": "4892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-5914040020-9c8787667e9f3dc2171a"}, "peaks": [[58.004902, 13.0], [59.012699, 220.0], [60.573299, 26.0], [60.577301, 14.0], [71.012703, 291.0], [72.991898, 15.0], [73.028397, 44.0], [83.012703, 12.0], [85.028297, 41.0], [87.0075, 156.0], [89.023201, 704.0], [89.036102, 12.0], [91.916298, 22.0], [91.923698, 13.0], [95.012703, 13.0], [97.028, 19.0], [99.0075, 12.0], [101.023201, 569.0], [113.023201, 256.0], [115.039001, 12.0], [119.033699, 194.0], [125.023201, 117.0], [131.033997, 51.0], [141.018097, 14.0], [143.033707, 224.0], [149.044098, 39.0], [161.044403, 214.0], [179.054901, 904.0], [180.057907, 22.0], [203.055099, 65.0], [221.065704, 307.0], [235.080902, 13.0], [263.076904, 21.0], [281.087189, 33.0], [323.096893, 39.0], [341.108002, 264.0], [365.108002, 183.0], [383.1185, 848.0], [384.122498, 55.0], [413.131805, 20.0], [443.139587, 170.0], [444.14151, 12.0], [485.150208, 83.0], [503.160492, 118.0], [545.171021, 999.0], [546.174683, 90.0], [587.182312, 30.0], [605.1922, 22.0], [647.202271, 43.0], [827.266418, 828.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 108.0578 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C8:scan:641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326432", "EXTRACTSCAN": "4893", "SCANS": "4893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9420000000-8902bb1a455d24d30579"}, "peaks": [[50.055698, 39.0], [57.0341, 98.0], [59.013199, 999.0], [59.015999, 61.0], [68.6604, 42.0], [71.013496, 128.0], [71.141899, 39.0], [73.029198, 154.0], [77.188904, 47.0], [83.049896, 68.0], [85.029404, 195.0], [86.425201, 44.0], [87.045097, 171.0], [97.029701, 63.0], [99.045303, 146.0], [101.060699, 52.0], [109.066299, 45.0], [111.082199, 64.0], [113.061401, 55.0], [115.040497, 138.0], [123.045303, 60.0], [125.060699, 290.0], [127.144302, 49.0], [129.057098, 48.0], [137.061005, 108.0], [139.077606, 72.0], [149.098206, 63.0], [167.108795, 112.0], [193.922806, 45.0], [211.098801, 87.0], [211.135895, 60.0], [213.114395, 105.0], [229.145096, 115.0], [231.125107, 162.0], [238.125198, 46.0], [255.125595, 59.0], [267.885406, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 768.3933 Da; putative annotation: 20-Oxopregn-16-en-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->4)-[.beta.-D-glucopyranosyl-(1->2)]-.beta.-D-glucopyranoside; putative formula: C39H60O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:3678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326433", "EXTRACTSCAN": "4894", "SCANS": "4894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8910000000-8de2398e24730c1482b7"}, "peaks": [[50.525299, 29.0], [59.012402, 999.0], [65.539101, 34.0], [71.012398, 140.0], [73.027901, 87.0], [73.459602, 31.0], [73.612999, 38.0], [85.028099, 60.0], [89.023003, 155.0], [89.335503, 45.0], [101.022903, 348.0], [102.744698, 34.0], [103.038399, 182.0], [112.984398, 121.0], [115.910004, 36.0], [119.033798, 134.0], [125.023102, 73.0], [127.038803, 111.0], [131.033905, 44.0], [134.7892, 39.0], [143.033997, 123.0], [145.0495, 118.0], [163.060104, 444.0], [205.070999, 260.0], [268.200287, 36.0], [423.717407, 40.0], [606.78363, 49.0], [675.762207, 39.0], [810.299927, 41.0], [853.737915, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 534.2107 Da; putative annotation: (7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl pentopyranoside; putative formula: C27H34O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097074_n:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326434", "EXTRACTSCAN": "4895", "SCANS": "4895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9601200000-6167e2621bbb91991be9"}, "peaks": [[54.721001, 73.0], [57.607201, 78.0], [59.012402, 988.0], [62.3274, 87.0], [67.293198, 83.0], [71.012398, 637.0], [75.007202, 93.0], [75.5961, 86.0], [84.669197, 84.0], [85.028, 258.0], [89.023003, 999.0], [100.299896, 95.0], [101.022903, 453.0], [104.623398, 113.0], [109.176102, 97.0], [113.023201, 472.0], [119.033501, 271.0], [121.028702, 219.0], [131.033905, 187.0], [175.096207, 482.0], [202.063705, 110.0], [235.097794, 117.0], [253.071594, 130.0], [314.610687, 106.0], [357.134613, 148.0], [373.12851, 128.0], [386.139313, 124.0], [401.161102, 678.0], [419.174194, 121.0], [533.205872, 143.0], [551.214905, 228.0], [713.265076, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096845_n:scan:1004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326435", "EXTRACTSCAN": "4896", "SCANS": "4896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kij-9400200000-6da9697ac8ec2d548238"}, "peaks": [[53.1353, 19.0], [53.7327, 21.0], [55.431999, 18.0], [56.264801, 18.0], [57.032902, 28.0], [59.009602, 43.0], [59.012299, 677.0], [59.6287, 18.0], [71.008598, 37.0], [71.012299, 558.0], [73.028, 223.0], [75.007103, 24.0], [78.392998, 21.0], [83.012199, 34.0], [85.027802, 91.0], [87.007202, 20.0], [89.022903, 999.0], [91.944702, 25.0], [95.012001, 36.0], [99.007202, 394.0], [99.043701, 36.0], [101.022903, 581.0], [113.023003, 238.0], [115.038597, 33.0], [118.852798, 21.0], [119.0336, 166.0], [121.028099, 74.0], [125.023102, 54.0], [131.033707, 168.0], [149.044098, 196.0], [161.044296, 79.0], [166.243698, 21.0], [171.875, 19.0], [179.055405, 25.0], [191.055298, 159.0], [200.946106, 26.0], [205.7892, 23.0], [222.992905, 25.0], [223.312103, 25.0], [223.332397, 24.0], [233.065002, 31.0], [250.987396, 26.0], [265.001007, 27.0], [301.163513, 32.0], [341.0354, 32.0], [395.993988, 24.0], [408.494202, 28.0], [433.208099, 58.0], [464.908813, 25.0], [477.197815, 972.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Malic acid (delta mass: 100.9518 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.966000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_15_st2a_FR_0h_5ul_ddms2:scan:1067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326436", "EXTRACTSCAN": "4897", "SCANS": "4897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-4900000000-306b1e5df7d05f6d9a00"}, "peaks": [[51.2365, 23.0], [53.347, 24.0], [54.139599, 24.0], [58.992298, 21.0], [61.388699, 22.0], [61.987301, 201.0], [63.328701, 23.0], [67.066002, 22.0], [67.150703, 21.0], [68.437798, 27.0], [69.574097, 23.0], [71.012802, 166.0], [72.992104, 54.0], [77.096199, 28.0], [78.315697, 24.0], [79.969902, 26.0], [81.590302, 23.0], [87.227997, 23.0], [89.023399, 50.0], [90.822701, 22.0], [91.653702, 21.0], [96.959198, 37.0], [109.554703, 30.0], [115.0028, 563.0], [117.494003, 30.0], [122.662903, 23.0], [127.4589, 27.0], [133.013397, 999.0], [135.955597, 47.0], [139.691803, 28.0], [142.073395, 22.0], [149.401596, 25.0], [175.381302, 25.0], [191.945801, 91.0], [215.933395, 72.0], [215.941299, 55.0], [232.794403, 25.0], [234.157898, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 278.1888 Da; putative annotation: N/A; putative formula: C17H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326437", "EXTRACTSCAN": "4898", "SCANS": "4898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3940000000-effbd3288fe6e86a195f"}, "peaks": [[50.664398, 18.0], [54.412201, 19.0], [54.469601, 17.0], [58.589401, 20.0], [59.0135, 98.0], [62.8932, 17.0], [71.013603, 71.0], [72.992897, 34.0], [75.008698, 44.0], [79.2388, 22.0], [82.8377, 24.0], [85.029503, 228.0], [86.6726, 20.0], [89.023903, 27.0], [95.013901, 64.0], [99.008904, 77.0], [99.267303, 20.0], [103.003601, 72.0], [112.985001, 23.0], [113.024498, 999.0], [117.019402, 40.0], [129.019897, 51.0], [131.034698, 32.0], [133.014893, 26.0], [156.940399, 21.0], [157.014801, 25.0], [175.024704, 406.0], [193.035202, 201.0], [205.158905, 28.0], [236.280106, 31.0], [255.234894, 24.0], [268.118988, 30.0], [277.181, 869.0], [304.9841, 54.0], [315.868713, 25.0], [374.631012, 25.0], [453.214386, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 270.1466 Da; putative annotation: N/A; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326438", "EXTRACTSCAN": "4899", "SCANS": "4899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4930100000-ae5ea08373a9e726bdde"}, "peaks": [[53.360901, 16.0], [55.7369, 17.0], [59.013401, 73.0], [64.868797, 20.0], [66.5961, 21.0], [71.013901, 103.0], [72.992897, 67.0], [75.008499, 56.0], [75.858299, 17.0], [85.029404, 180.0], [86.623703, 20.0], [87.0084, 22.0], [87.193901, 18.0], [89.0242, 48.0], [92.060699, 29.0], [92.065903, 37.0], [95.013702, 41.0], [99.008598, 43.0], [103.003601, 55.0], [104.918701, 21.0], [113.024399, 999.0], [115.003601, 27.0], [127.050797, 21.0], [129.019302, 50.0], [133.014008, 28.0], [145.0616, 23.0], [157.014008, 46.0], [175.024597, 290.0], [193.035294, 142.0], [194.046005, 26.0], [207.140396, 25.0], [225.148605, 36.0], [229.037003, 30.0], [269.044586, 98.0], [269.143311, 237.0], [269.176605, 165.0], [322.541107, 22.0], [362.6539, 24.0], [445.202209, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 386.2674 Da; putative annotation: N/A; putative formula: C22H42OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326439", "EXTRACTSCAN": "4900", "SCANS": "4900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001c-3920020000-bddb093eeace36d33c02"}, "peaks": [[58.0047, 20.0], [58.893101, 20.0], [59.012501, 160.0], [67.661201, 42.0], [67.665199, 95.0], [71.009399, 16.0], [71.012604, 158.0], [73.028, 28.0], [81.787102, 23.0], [85.028099, 34.0], [87.007202, 49.0], [89.023102, 429.0], [97.005898, 23.0], [99.007698, 24.0], [101.023003, 58.0], [108.728897, 19.0], [112.9842, 54.0], [113.0233, 129.0], [119.033401, 28.0], [131.033905, 605.0], [139.820007, 20.0], [141.891693, 25.0], [149.044693, 553.0], [151.161301, 22.0], [161.997498, 24.0], [191.055496, 999.0], [233.066803, 337.0], [253.217194, 159.0], [260.546997, 19.0], [263.076508, 65.0], [441.399597, 19.0], [534.353577, 20.0], [535.313293, 804.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl 2-(4,5-dihydroxy-6-methoxy-3,6-dimethyl-2-oxocyclohex-3-en-1-yl)oxy-4-hydroxy-3,6-dimethylbenzoate (delta mass: 921.0027 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1300.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_RA8_01_3154:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326440", "EXTRACTSCAN": "4901", "SCANS": "4901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h01-0829000000-cfa44dcc4a63adffa298"}, "peaks": [[71.810204, 46.0], [96.068802, 80.0], [119.054199, 146.0], [142.6241, 51.0], [153.0522, 44.0], [163.038406, 765.0], [181.046707, 129.0], [195.065399, 598.0], [197.086899, 75.0], [199.722397, 45.0], [210.639999, 34.0], [215.104004, 93.0], [227.104904, 83.0], [253.108398, 80.0], [254.095703, 56.0], [256.986694, 53.0], [271.092896, 57.0], [303.122009, 730.0], [304.123596, 48.0], [341.00589, 82.0], [379.141205, 999.0], [380.146698, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aloenin (delta mass: 820.228 Da; putative annotation: N/A; putative formula: C35H48O18S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1229.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G8_GG8_01_3059:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326441", "EXTRACTSCAN": "4902", "SCANS": "4902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0190100000-16edec9a08b5e1df745d"}, "peaks": [[171.043793, 127.0], [188.047806, 49.0], [203.070602, 110.0], [215.034393, 73.0], [232.037094, 16.0], [247.060501, 999.0], [248.062302, 69.0], [409.113312, 209.0], [410.118805, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 795.1511 Da; putative annotation: N/A; putative formula: C26H35N7O18P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1136.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000797:scan:3114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326442", "EXTRACTSCAN": "4903", "SCANS": "4903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0139000400-d86fcb7338fdd6824eb4"}, "peaks": [[78.957603, 16.0], [84.989098, 14.0], [89.022797, 58.0], [101.023003, 36.0], [113.023201, 22.0], [119.033501, 45.0], [143.034103, 16.0], [152.9944, 40.0], [161.044006, 29.0], [179.055695, 152.0], [180.058899, 22.0], [255.231995, 270.0], [256.236603, 100.0], [279.232208, 17.0], [281.247986, 208.0], [282.252411, 29.0], [283.242798, 46.0], [283.265503, 76.0], [284.246796, 19.0], [284.2677, 27.0], [303.2323, 132.0], [304.236511, 29.0], [325.183289, 26.0], [327.232086, 121.0], [328.236786, 52.0], [329.248688, 18.0], [330.25119, 20.0], [331.264099, 79.0], [341.108307, 999.0], [342.111511, 284.0], [343.112915, 17.0], [377.087189, 81.0], [417.240509, 43.0], [418.244812, 14.0], [480.31189, 26.0], [481.311798, 17.0], [647.470093, 17.0], [648.471375, 17.0], [715.575623, 18.0], [718.543823, 153.0], [719.54071, 321.0], [720.54657, 32.0], [743.607727, 15.0], [744.560608, 243.0], [790.542419, 13.0], [791.544678, 27.0], [792.546875, 27.0], [793.555298, 47.0], [794.575623, 52.0], [1135.719238, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 264.1204 Da; putative annotation: N/A; putative formula: C11H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:Blank_Post_Sequence:scan:8954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326443", "EXTRACTSCAN": "4904", "SCANS": "4904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3937100000-63b34e4af2f4a49c8d04"}, "peaks": [[51.542301, 49.0], [52.406101, 43.0], [57.435398, 45.0], [59.449799, 47.0], [59.466099, 46.0], [60.654301, 53.0], [64.4869, 48.0], [65.362099, 61.0], [66.431396, 54.0], [83.049797, 167.0], [89.2136, 67.0], [106.631798, 60.0], [109.029404, 80.0], [112.026703, 60.0], [112.985603, 438.0], [115.076401, 111.0], [121.029404, 250.0], [146.385498, 54.0], [147.045303, 64.0], [152.689301, 53.0], [153.367905, 56.0], [174.510803, 61.0], [174.955902, 255.0], [179.071503, 82.0], [192.381104, 60.0], [205.086807, 467.0], [206.089905, 103.0], [216.455704, 56.0], [273.811188, 63.0], [300.47641, 63.0], [327.123596, 999.0], [328.127686, 213.0], [385.385986, 79.0], [439.628387, 82.0], [479.766388, 61.0], [492.414795, 69.0], [513.689392, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 90.0277 Da; putative annotation: N/A; putative formula: C2H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:2224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326444", "EXTRACTSCAN": "4905", "SCANS": "4905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-9451000000-15ce2e58e3eafff87fe6"}, "peaks": [[78.958298, 800.0], [96.967697, 999.0], [138.979095, 830.0], [211.001999, 343.0], [229.008896, 714.0], [319.053192, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 208.1194 Da; putative annotation: N/A; putative formula: C7H12N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:2720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326445", "EXTRACTSCAN": "4906", "SCANS": "4906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-3901400000-5e4e27830a701777d1b9"}, "peaks": [[59.0145, 163.0], [67.016701, 16.0], [71.014099, 44.0], [72.993401, 111.0], [73.030602, 36.0], [75.009903, 16.0], [85.029701, 65.0], [89.024597, 92.0], [95.014603, 35.0], [101.023003, 91.0], [103.003601, 49.0], [113.023697, 186.0], [130.092407, 23.0], [131.034897, 92.0], [133.014999, 21.0], [157.014099, 35.0], [162.021698, 26.0], [163.019302, 15.0], [163.025299, 10.0], [175.026001, 88.0], [178.026199, 11.0], [181.094406, 22.0], [193.035004, 999.0], [207.114105, 12.0], [207.127197, 17.0], [228.041702, 18.0], [241.106705, 13.0], [242.115204, 38.0], [253.082794, 32.0], [281.144409, 20.0], [297.167908, 28.0], [313.098389, 57.0], [313.107086, 36.0], [339.13089, 15.0], [357.083588, 30.0], [359.115814, 31.0], [383.207611, 32.0], [401.083313, 56.0], [401.103607, 28.0], [401.156403, 716.0], [401.214813, 52.0], [401.242889, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 46.0429 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326446", "EXTRACTSCAN": "4907", "SCANS": "4907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014u-4729000000-d1aae5e0ec0903e30301"}, "peaks": [[59.012798, 231.0], [59.015999, 19.0], [71.012802, 178.0], [75.007698, 62.0], [79.285004, 18.0], [87.007599, 27.0], [89.023399, 516.0], [90.026802, 24.0], [91.027702, 27.0], [97.028, 25.0], [101.023399, 165.0], [103.027298, 32.0], [112.039497, 26.0], [113.023499, 136.0], [119.034103, 259.0], [121.038101, 32.0], [128.034302, 42.0], [131.033905, 44.0], [131.081696, 45.0], [143.034195, 69.0], [149.044907, 40.0], [152.994904, 32.0], [161.044403, 104.0], [163.047897, 22.0], [163.060806, 42.0], [179.055405, 357.0], [180.058594, 32.0], [181.0737, 112.0], [185.056, 143.0], [201.060104, 17.0], [202.082397, 59.0], [208.970993, 20.0], [209.104797, 18.0], [221.065796, 38.0], [223.070908, 42.0], [227.1147, 48.0], [237.135498, 29.0], [281.125702, 18.0], [299.019592, 18.0], [299.135986, 237.0], [300.1185, 23.0], [313.1138, 35.0], [317.102814, 25.0], [317.146606, 999.0], [343.123993, 702.0], [345.175415, 20.0], [371.158203, 32.0], [389.08551, 85.0], [389.170685, 172.0], [389.266693, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-.alpha.-D-glucopyranoside (delta mass: 852.3437 Da; putative annotation: N/A; putative formula: C43H56N4O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1277.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8201:scan:271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326447", "EXTRACTSCAN": "4908", "SCANS": "4908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-0917400000-aa5386cb555b9b539954"}, "peaks": [[87.008301, 35.0], [89.024696, 21.0], [99.010399, 20.0], [100.6782, 16.0], [100.891899, 13.0], [101.022499, 29.0], [101.060799, 999.0], [102.066597, 24.0], [102.549698, 16.0], [103.879204, 29.0], [113.0243, 42.0], [119.033203, 56.0], [124.174896, 18.0], [125.786499, 27.0], [126.312798, 16.0], [143.031693, 19.0], [149.038696, 14.0], [178.357697, 12.0], [179.020996, 21.0], [179.0578, 69.0], [179.135406, 24.0], [210.993698, 27.0], [213.011307, 12.0], [223.023605, 24.0], [228.797104, 21.0], [249.067001, 22.0], [281.089294, 28.0], [288.0849, 38.0], [323.099701, 929.0], [324.074585, 17.0], [324.101105, 19.0], [337.146393, 29.0], [341.111694, 187.0], [342.110901, 63.0], [379.100586, 12.0], [414.207703, 17.0], [415.023804, 27.0], [424.30661, 10.0], [424.829193, 12.0], [425.167999, 691.0], [426.175415, 30.0], [509.224091, 59.0], [521.020813, 34.0], [851.348083, 14.0], [852.349426, 11.0], [866.416321, 21.0], [890.379272, 18.0], [914.184875, 21.0], [1277.533813, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 296.0447 Da; putative annotation: N/A; putative formula: C16H4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326448", "EXTRACTSCAN": "4909", "SCANS": "4909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9520400000-5aa88107d0a76770734a"}, "peaks": [[59.013901, 495.0], [66.0839, 50.0], [66.763496, 45.0], [69.035103, 56.0], [71.013901, 483.0], [72.993202, 65.0], [78.959396, 70.0], [81.518501, 42.0], [83.014, 44.0], [85.029602, 112.0], [89.024597, 391.0], [101.024696, 300.0], [113.024498, 166.0], [119.034897, 169.0], [125.024399, 64.0], [143.035507, 59.0], [161.046005, 122.0], [179.050598, 202.0], [213.768494, 139.0], [235.055603, 109.0], [245.781998, 43.0], [246.793701, 55.0], [253.059998, 83.0], [266.613312, 46.0], [304.806396, 125.0], [361.672302, 56.0], [415.088104, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 204.0903 Da; putative annotation: N/A; putative formula: C11H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048145TP00_2Philic_P3A2_01_14252:scan:1812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326449", "EXTRACTSCAN": "4910", "SCANS": "4910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1912000000-8d6e6960b339cac2f242"}, "peaks": [[17.3787, 23.0], [22.003201, 33.0], [28.047199, 28.0], [30.7894, 15.0], [34.970001, 15.0], [41.999401, 37.0], [62.2901, 17.0], [74.008797, 112.0], [87.020798, 26.0], [124.993103, 17.0], [158.061905, 19.0], [166.0168, 39.0], [170.989105, 20.0], [171.061005, 51.0], [178.922699, 23.0], [192.008408, 21.0], [192.049301, 999.0], [192.9823, 15.0], [193.052505, 183.0], [193.257004, 14.0], [193.921295, 13.0], [194.042007, 19.0], [195.049698, 14.0], [202.057602, 17.0], [205.054703, 26.0], [208.066895, 21.0], [222.035202, 28.0], [238.009003, 19.0], [255.598694, 12.0], [265.153992, 23.0], [285.978394, 20.0], [289.099609, 102.0], [290.108185, 33.0], [312.084412, 18.0], [317.036713, 22.0], [332.882812, 25.0], [333.092194, 238.0], [334.094604, 42.0], [335.091705, 21.0], [339.149109, 34.0], [351.216309, 15.0], [354.880402, 18.0], [363.306, 23.0], [371.061798, 21.0], [434.310089, 17.0], [451.008301, 18.0], [453.370911, 22.0], [482.295502, 17.0], [492.2034, 13.0], [535.133789, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 238.2301 Da; putative annotation: N/A; putative formula: C16H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:13074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326450", "EXTRACTSCAN": "4911", "SCANS": "4911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9420400000-3e8b8dc77a0ad3bf97f6"}, "peaks": [[57.034401, 58.0], [59.013901, 131.0], [61.988098, 64.0], [70.097198, 28.0], [70.906502, 85.0], [71.013702, 272.0], [72.992798, 57.0], [75.008698, 744.0], [78.954597, 35.0], [78.9589, 354.0], [85.029198, 101.0], [87.0084, 73.0], [89.024101, 38.0], [96.4814, 21.0], [97.029099, 25.0], [99.008499, 67.0], [127.1847, 29.0], [129.019104, 240.0], [146.966095, 46.0], [152.995605, 503.0], [159.029602, 43.0], [162.839401, 41.0], [177.0401, 256.0], [208.402405, 27.0], [209.531693, 26.0], [248.318695, 28.0], [255.232498, 490.0], [256.237213, 80.0], [269.248291, 43.0], [333.944885, 27.0], [408.153687, 29.0], [433.280701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:9457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326451", "EXTRACTSCAN": "4912", "SCANS": "4912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8957000000-b293f20d4117e19a470f"}, "peaks": [[59.013199, 154.0], [63.251301, 140.0], [71.013298, 194.0], [78.704903, 138.0], [83.049896, 289.0], [89.024101, 200.0], [91.913498, 360.0], [96.112099, 152.0], [110.060699, 146.0], [112.985901, 293.0], [121.029503, 341.0], [126.550903, 169.0], [152.118896, 181.0], [165.055603, 243.0], [167.499405, 179.0], [177.055893, 248.0], [205.087402, 592.0], [233.877899, 156.0], [261.113403, 266.0], [300.999298, 217.0], [383.149902, 999.0], [384.153412, 379.0], [533.202881, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 216.0398 Da; putative annotation: N/A; putative formula: C16H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:8421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326452", "EXTRACTSCAN": "4913", "SCANS": "4913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4539000000-e573697b6c778e5b571c"}, "peaks": [[51.564499, 39.0], [51.844898, 33.0], [52.214199, 35.0], [52.570801, 36.0], [60.3316, 44.0], [61.633202, 41.0], [61.890598, 40.0], [71.013397, 89.0], [83.049896, 266.0], [84.904198, 43.0], [89.0242, 92.0], [93.034302, 48.0], [100.679802, 50.0], [102.657402, 49.0], [108.578499, 44.0], [111.891899, 41.0], [119.0355, 46.0], [121.029404, 167.0], [125.024597, 48.0], [127.139603, 41.0], [137.912796, 53.0], [166.860306, 47.0], [169.014297, 121.0], [169.048004, 46.0], [189.092102, 250.0], [205.086807, 446.0], [206.090698, 43.0], [217.605698, 53.0], [255.729797, 46.0], [268.408386, 42.0], [273.005188, 51.0], [309.113403, 118.0], [311.128693, 999.0], [312.131989, 269.0], [313.467407, 51.0], [329.847504, 48.0], [358.350586, 45.0], [392.143585, 55.0], [407.469788, 45.0], [433.551086, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 106.0514 Da; putative annotation: N/A; putative formula: H7N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:4089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326453", "EXTRACTSCAN": "4914", "SCANS": "4914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9720000000-d1da6815759c15a90c9e"}, "peaks": [[50.2267, 42.0], [55.0182, 42.0], [58.005299, 69.0], [59.013199, 616.0], [60.016399, 51.0], [61.0173, 133.0], [66.860001, 44.0], [71.013397, 954.0], [72.0168, 126.0], [72.992599, 242.0], [73.0177, 279.0], [73.0289, 47.0], [77.484001, 44.0], [83.013397, 89.0], [85.029099, 320.0], [87.0084, 64.0], [87.033501, 83.0], [89.024101, 610.0], [89.581902, 47.0], [90.027496, 177.0], [91.028297, 338.0], [93.034698, 94.0], [95.013802, 61.0], [96.412003, 48.0], [101.0242, 452.0], [102.027496, 72.0], [103.028999, 179.0], [113.024597, 233.0], [115.0289, 102.0], [119.034798, 239.0], [120.038696, 55.0], [120.602898, 51.0], [121.029503, 364.0], [121.039497, 171.0], [121.050201, 277.0], [123.045097, 700.0], [123.054703, 209.0], [129.340302, 53.0], [133.029602, 104.0], [161.045502, 159.0], [162.048203, 75.0], [163.049698, 186.0], [179.055496, 89.0], [181.060898, 228.0], [190.738602, 64.0], [285.041809, 252.0], [285.108185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 242.02 Da; putative annotation: N/A; putative formula: C7H15O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS265:Person02_blood_youth_NEG:scan:499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326454", "EXTRACTSCAN": "4915", "SCANS": "4915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009000000-5377b53f389feebcbf47"}, "peaks": [[210.997696, 15.0], [211.0, 22.0], [211.002396, 22.0], [211.0047, 15.0], [241.008102, 15.0], [241.010895, 19.0], [241.013794, 17.0], [241.016602, 10.0], [280.0177, 10.0], [280.02121, 14.0], [280.024689, 13.0], [323.01181, 38.0], [323.016205, 229.0], [323.020599, 577.0], [323.024994, 912.0], [323.029388, 999.0], [323.033813, 772.0], [323.038086, 399.0], [323.042511, 112.0], [324.019104, 13.0], [324.023499, 31.0], [324.027893, 47.0], [324.032288, 49.0], [324.036804, 36.0], [324.041199, 17.0], [384.97821, 17.0], [384.983887, 21.0], [384.989594, 19.0], [384.9953, 11.0], [402.990692, 15.0], [402.996796, 17.0], [403.002899, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 482.2357 Da; putative annotation: N/A; putative formula: C34H30N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D5_503:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326455", "EXTRACTSCAN": "4916", "SCANS": "4916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9400002000-ed45893ebb6a818db24e"}, "peaks": [[51.309601, 187.0], [51.481098, 234.0], [56.313, 220.0], [59.013, 660.0], [60.111599, 196.0], [60.345501, 224.0], [65.559898, 195.0], [71.013199, 615.0], [71.405098, 187.0], [77.7855, 205.0], [85.028999, 262.0], [89.024101, 853.0], [89.407501, 194.0], [101.024399, 371.0], [113.024498, 439.0], [119.034599, 343.0], [133.2509, 269.0], [140.816406, 236.0], [179.057098, 340.0], [615.283997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 45.6062 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.715000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:22-02984_NEG:scan:846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326456", "EXTRACTSCAN": "4917", "SCANS": "4917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9521000000-a4adf96fa9ab0a4847fc"}, "peaks": [[52.800098, 39.0], [56.711899, 52.0], [58.561401, 41.0], [59.0135, 161.0], [60.3452, 42.0], [71.013702, 158.0], [73.931999, 44.0], [74.7351, 46.0], [81.737999, 43.0], [83.3517, 46.0], [85.188004, 45.0], [89.024498, 506.0], [92.928101, 999.0], [94.925201, 936.0], [96.922203, 107.0], [98.879097, 50.0], [100.231201, 47.0], [101.024696, 174.0], [109.416801, 50.0], [113.024597, 111.0], [119.035103, 242.0], [120.665001, 45.0], [121.25, 52.0], [143.034897, 55.0], [144.373703, 46.0], [150.886597, 207.0], [152.883804, 519.0], [154.8806, 129.0], [174.308304, 54.0], [179.056305, 220.0], [183.471603, 50.0], [207.688004, 291.0], [210.842804, 213.0], [212.839493, 88.0], [233.479904, 55.0], [242.090897, 48.0], [270.797302, 58.0], [301.118896, 111.0], [341.108307, 304.0], [370.906799, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 921.2517 Da; putative annotation: N/A; putative formula: C59H43N3O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1205.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_Z:scan:1414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326457", "EXTRACTSCAN": "4918", "SCANS": "4918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-1890010000-c13249a27c92f8e418a4"}, "peaks": [[51.7957, 12.0], [52.0201, 10.0], [52.272099, 12.0], [58.661098, 10.0], [63.9618, 73.0], [64.969498, 74.0], [133.515396, 12.0], [139.994293, 33.0], [141.001602, 444.0], [151.458496, 14.0], [157.945496, 12.0], [164.075195, 59.0], [175.555298, 14.0], [178.784698, 13.0], [198.059402, 489.0], [199.063004, 14.0], [211.411499, 13.0], [240.106903, 82.0], [241.440399, 15.0], [284.096191, 999.0], [285.099487, 72.0], [591.18103, 242.0], [768.580322, 16.0], [781.718201, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 646.6035 Da; putative annotation: N/A; putative formula: C42H74N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326458", "EXTRACTSCAN": "4919", "SCANS": "4919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9400001000-3ad345a536d9a9eca738"}, "peaks": [[59.012798, 999.0], [60.0159, 48.0], [71.012802, 594.0], [72.016098, 37.0], [72.991997, 13.0], [85.028603, 33.0], [87.007797, 14.0], [88.039398, 13.0], [89.023499, 905.0], [90.026802, 48.0], [95.013, 31.0], [101.023697, 636.0], [102.027, 54.0], [113.023697, 261.0], [114.027298, 28.0], [119.034302, 227.0], [120.038002, 32.0], [131.034195, 28.0], [143.035294, 27.0], [161.045593, 26.0], [179.056702, 13.0], [237.221695, 12.0], [278.248901, 47.0], [279.252991, 33.0], [280.264801, 15.0], [281.247894, 38.0], [282.251495, 15.0], [335.332214, 33.0], [336.299713, 10.0], [336.336487, 25.0], [337.347992, 31.0], [338.35141, 29.0], [363.3284, 34.0], [364.329498, 32.0], [384.356201, 13.0], [407.372101, 31.0], [408.383698, 41.0], [409.387604, 16.0], [617.610779, 13.0], [644.597473, 39.0], [645.604614, 242.0], [663.618286, 64.0], [724.129883, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of chenodeoxycholic acid CollisionEnergy:205060 (delta mass: 60.0649 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:28M.N9:scan:5952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326459", "EXTRACTSCAN": "4920", "SCANS": "4920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009000000-bdbdd4abfbd561e0c7de"}, "peaks": [[327.26059, 13.0], [327.267914, 42.0], [329.284912, 36.0], [329.294098, 12.0], [343.260986, 37.0], [343.264709, 33.0], [345.279114, 131.0], [345.290497, 19.0], [345.296112, 17.0], [345.299988, 12.0], [347.295502, 83.0], [347.310699, 16.0], [355.264191, 48.0], [389.267792, 10.0], [391.283508, 999.0], [392.281189, 19.0], [392.289215, 41.0], [392.299286, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 300.1943 Da; putative annotation: N/A; putative formula: C17H32S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_85NEG:scan:5064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326460", "EXTRACTSCAN": "4921", "SCANS": "4921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2910100000-fed835007e22a6f65fc4"}, "peaks": [[58.124901, 26.0], [58.773701, 26.0], [65.847298, 27.0], [71.014, 49.0], [72.993202, 36.0], [75.886703, 28.0], [85.0299, 329.0], [95.014503, 129.0], [101.024597, 39.0], [102.901497, 26.0], [109.087303, 30.0], [109.469803, 24.0], [113.025002, 999.0], [129.000504, 23.0], [131.0354, 72.0], [133.014496, 31.0], [143.108398, 66.0], [160.306702, 26.0], [173.475098, 38.0], [175.025803, 418.0], [188.073105, 155.0], [193.036407, 67.0], [257.233398, 31.0], [281.047302, 33.0], [299.104004, 44.0], [299.187805, 157.0], [367.807495, 30.0], [395.171997, 50.0], [415.717499, 32.0], [475.222412, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 38.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326461", "EXTRACTSCAN": "4922", "SCANS": "4922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-6319000000-e1f33a671adebde260db"}, "peaks": [[50.279598, 35.0], [50.860001, 32.0], [59.012501, 368.0], [60.555199, 36.0], [63.253399, 33.0], [71.012497, 233.0], [71.819801, 40.0], [73.929298, 41.0], [75.237396, 37.0], [89.023201, 580.0], [93.1912, 37.0], [98.013901, 44.0], [101.023102, 172.0], [113.023399, 77.0], [115.647697, 43.0], [119.033997, 185.0], [132.297806, 37.0], [141.251404, 42.0], [161.044693, 72.0], [179.055405, 183.0], [217.029999, 176.0], [218.032394, 51.0], [248.951996, 45.0], [279.895294, 40.0], [298.545685, 38.0], [328.691711, 41.0], [341.109314, 999.0], [342.113312, 321.0], [343.115295, 155.0], [379.08371, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 390.277 Da; putative annotation: N/A; putative formula: C24H38O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_25_HILICneg:scan:7717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326462", "EXTRACTSCAN": "4923", "SCANS": "4923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9301720000-c270a3146a315b03f7d6"}, "peaks": [[59.013901, 787.0], [63.3727, 321.0], [71.014099, 219.0], [85.0298, 95.0], [89.0243, 187.0], [101.024498, 195.0], [113.024803, 163.0], [119.035202, 89.0], [162.839493, 143.0], [390.27359, 254.0], [406.267609, 106.0], [407.279388, 306.0], [408.284393, 999.0], [512.268005, 320.0], [569.328308, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 151.0633 Da; putative annotation: N/A; putative formula: C8H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D1_151:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326463", "EXTRACTSCAN": "4924", "SCANS": "4924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0901000000-29a5d2cd979ca74d5881"}, "peaks": [[92.050201, 42.0], [107.037498, 35.0], [108.0383, 18.0], [108.045403, 289.0], [120.045998, 50.0], [121.053497, 34.0], [122.024498, 24.0], [122.061096, 205.0], [136.040298, 32.0], [138.056, 999.0], [148.040298, 20.0], [150.056107, 262.0], [152.071198, 17.0], [166.050995, 70.0], [168.051804, 18.0], [168.066605, 532.0], [271.108185, 116.0], [289.118011, 16.0], [301.120605, 18.0], [319.129913, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 260.1003 Da; putative annotation: N/A; putative formula: C12H21O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D128_NEG:scan:847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326464", "EXTRACTSCAN": "4925", "SCANS": "4925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-3901000000-302718d348cfd843745d"}, "peaks": [[52.030899, 16.0], [68.588303, 14.0], [71.0131, 51.0], [72.992302, 51.0], [75.0522, 13.0], [85.028999, 345.0], [85.6465, 15.0], [87.008202, 14.0], [89.023804, 26.0], [89.761902, 14.0], [95.013298, 178.0], [103.003098, 17.0], [113.023697, 999.0], [114.026802, 35.0], [115.002701, 38.0], [116.099998, 15.0], [116.387497, 14.0], [117.3759, 14.0], [123.047401, 15.0], [123.931602, 14.0], [131.034195, 23.0], [133.013, 59.0], [136.074493, 13.0], [148.766205, 16.0], [148.776093, 19.0], [148.797806, 23.0], [148.809097, 16.0], [157.013, 24.0], [173.471603, 32.0], [175.023804, 416.0], [177.127594, 158.0], [193.034195, 33.0], [208.358002, 17.0], [221.116592, 41.0], [231.896103, 14.0], [259.8591, 16.0], [266.315796, 14.0], [304.672607, 16.0], [386.471802, 17.0], [397.148499, 333.0], [399.153107, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 772.3482 Da; putative annotation: N/A; putative formula: C46H52N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:9361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326465", "EXTRACTSCAN": "4926", "SCANS": "4926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-6950000000-198edf0295a6cd895e02"}, "peaks": [[59.013199, 305.0], [71.013298, 240.0], [71.015198, 18.0], [74.961601, 17.0], [80.705803, 15.0], [83.049797, 228.0], [85.029198, 25.0], [87.008499, 32.0], [89.021301, 34.0], [89.024101, 753.0], [91.914299, 34.0], [93.0345, 27.0], [98.029602, 15.0], [101.0243, 186.0], [108.6455, 16.0], [113.024399, 200.0], [118.8908, 16.0], [119.035004, 242.0], [131.035202, 33.0], [143.035294, 58.0], [149.0457, 39.0], [153.678604, 17.0], [161.045807, 42.0], [179.056107, 299.0], [186.859695, 18.0], [189.092102, 989.0], [190.095505, 102.0], [199.575195, 16.0], [199.717102, 16.0], [231.830994, 17.0], [235.424393, 18.0], [242.711304, 19.0], [265.26239, 17.0], [285.676697, 17.0], [287.987701, 16.0], [295.116791, 36.0], [295.133789, 999.0], [295.151215, 21.0], [296.137299, 158.0], [299.301788, 17.0], [301.001007, 16.0], [311.969086, 17.0], [328.962494, 17.0], [404.123108, 18.0], [473.079498, 21.0], [621.10321, 18.0], [726.991699, 17.0], [761.28479, 24.0], [773.749084, 20.0], [863.27533, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 35.9763 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326466", "EXTRACTSCAN": "4927", "SCANS": "4927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3912000000-ba8ed453807e049f4c06"}, "peaks": [[59.013302, 300.0], [66.3116, 15.0], [71.013397, 268.0], [78.958603, 59.0], [81.359001, 15.0], [85.029198, 36.0], [87.008598, 33.0], [89.0242, 615.0], [90.027298, 21.0], [91.463203, 14.0], [91.913498, 32.0], [95.013397, 15.0], [101.0243, 204.0], [110.985298, 286.0], [113.024498, 194.0], [119.035004, 204.0], [120.123398, 16.0], [122.82, 16.0], [131.035095, 57.0], [133.014008, 37.0], [137.079697, 15.0], [140.718994, 17.0], [141.005905, 15.0], [143.035095, 71.0], [144.038498, 22.0], [149.045502, 35.0], [149.624802, 15.0], [152.995605, 29.0], [161.045395, 78.0], [179.056, 320.0], [180.059799, 16.0], [185.015396, 14.0], [185.021896, 999.0], [186.025406, 68.0], [187.035797, 39.0], [191.056, 371.0], [191.064697, 27.0], [192.059204, 27.0], [197.022202, 43.0], [207.227097, 17.0], [215.0327, 213.0], [217.029602, 46.0], [220.036606, 17.0], [237.779907, 18.0], [265.561615, 16.0], [267.071991, 21.0], [295.538208, 17.0], [341.10849, 615.0], [342.112396, 110.0], [377.0849, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 230.0175 Da; putative annotation: N/A; putative formula: C7H6N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC1:scan:2885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326467", "EXTRACTSCAN": "4928", "SCANS": "4928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2292600000-8302665ae026042d0b4a"}, "peaks": [[78.958504, 368.0], [86.025902, 21.0], [96.968498, 146.0], [102.055901, 30.0], [128.035004, 225.0], [138.978897, 140.0], [145.059799, 18.0], [146.033997, 27.0], [146.045593, 54.0], [153.071106, 82.0], [155.082993, 18.0], [166.060593, 19.0], [180.098206, 20.0], [196.064407, 21.0], [201.088806, 37.0], [201.123703, 26.0], [210.999207, 415.0], [214.155807, 22.0], [225.052597, 22.0], [226.116898, 22.0], [227.105392, 84.0], [228.126801, 34.0], [229.011703, 999.0], [232.093201, 23.0], [271.134888, 98.0], [281.130188, 12.0], [282.080292, 112.0], [298.136597, 26.0], [299.13559, 64.0], [312.15329, 78.0], [325.183685, 40.0], [326.099091, 27.0], [330.160614, 27.0], [343.138, 27.0], [344.135498, 14.0], [361.052887, 49.0], [361.100006, 42.0], [361.143799, 98.0], [361.164307, 28.0], [385.200897, 44.0], [415.152313, 136.0], [441.145813, 31.0], [441.179688, 47.0], [441.197388, 93.0], [458.57489, 63.0], [459.111908, 32.0], [459.122009, 48.0], [459.172089, 230.0], [459.207611, 625.0], [459.248413, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 280.0715 Da; putative annotation: N/A; putative formula: C6H8N12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:7769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326468", "EXTRACTSCAN": "4929", "SCANS": "4929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4910000000-e224901c0a668f6ebebb"}, "peaks": [[51.294399, 20.0], [52.9883, 17.0], [59.012402, 223.0], [59.0158, 23.0], [61.9869, 23.0], [70.350403, 19.0], [71.012604, 86.0], [72.9916, 202.0], [73.028198, 72.0], [78.958, 24.0], [85.027802, 141.0], [89.022797, 118.0], [95.012604, 39.0], [100.902397, 20.0], [101.022797, 81.0], [103.002098, 125.0], [105.476601, 15.0], [106.570999, 18.0], [113.022697, 437.0], [131.033798, 78.0], [133.0121, 35.0], [141.015503, 28.0], [145.085403, 42.0], [152.994003, 44.0], [157.012802, 55.0], [163.0242, 19.0], [167.366806, 21.0], [175.023499, 97.0], [193.0336, 999.0], [217.001801, 47.0], [223.314606, 26.0], [227.088699, 45.0], [253.085205, 156.0], [342.997498, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 481.4519 Da; putative annotation: N/A; putative formula: C31H55N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:6173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326469", "EXTRACTSCAN": "4930", "SCANS": "4930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-9510000000-5eadc452a589f50e54d1"}, "peaks": [[53.089298, 57.0], [57.033501, 147.0], [57.691002, 67.0], [58.141899, 58.0], [59.012798, 225.0], [65.072998, 61.0], [65.276604, 61.0], [65.897102, 62.0], [69.033501, 186.0], [69.973602, 62.0], [71.012901, 178.0], [71.046898, 63.0], [72.992104, 241.0], [74.141899, 85.0], [74.324997, 63.0], [75.007698, 244.0], [75.892799, 58.0], [77.498497, 73.0], [85.028503, 658.0], [87.007698, 561.0], [95.012802, 170.0], [99.007797, 839.0], [109.389999, 77.0], [112.984703, 676.0], [113.023399, 999.0], [114.605904, 59.0], [116.360703, 77.0], [119.458, 70.0], [129.018494, 71.0], [131.033905, 71.0], [157.013702, 306.0], [170.489197, 75.0], [175.024994, 66.0], [180.972595, 122.0], [184.066299, 72.0], [209.372192, 108.0], [209.383804, 187.0], [248.960403, 166.0], [296.235596, 65.0], [303.502106, 129.0], [316.947693, 75.0], [319.776398, 66.0], [327.062592, 66.0], [451.627686, 65.0], [497.687592, 73.0], [498.454102, 140.0], [499.460999, 70.0], [568.324097, 65.0], [656.476624, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE HYDRATE (delta mass: 175.0963 Da; putative annotation: N/A; putative formula: C6H13N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "840.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326470", "EXTRACTSCAN": "4931", "SCANS": "4931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0904006000-ecd8b06e966ec9429ff4"}, "peaks": [[89.0242, 76.0], [101.0242, 89.0], [113.024101, 48.0], [119.034897, 35.0], [125.024101, 22.0], [131.034698, 16.0], [131.045898, 29.0], [131.070801, 12.0], [131.082397, 583.0], [132.085602, 13.0], [143.034805, 65.0], [161.045395, 68.0], [173.547195, 61.0], [174.088196, 288.0], [179.056, 260.0], [203.056, 24.0], [221.066498, 75.0], [281.089111, 11.0], [285.081909, 15.0], [305.084503, 12.0], [323.098206, 43.0], [341.108887, 115.0], [383.059601, 11.0], [383.119598, 528.0], [384.122009, 29.0], [425.131287, 21.0], [443.140289, 45.0], [485.150696, 70.0], [503.161194, 27.0], [545.172974, 78.0], [605.194519, 34.0], [665.214111, 999.0], [666.218201, 103.0], [840.31012, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one (delta mass: 318.0687 Da; putative annotation: N/A; putative formula: C15H16N2O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_GA6_01_3200:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326471", "EXTRACTSCAN": "4932", "SCANS": "4932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-0951000000-5d895f49ad290713eb19"}, "peaks": [[87.380798, 20.0], [97.5037, 15.0], [98.5158, 19.0], [107.308296, 11.0], [107.402199, 12.0], [114.084702, 18.0], [123.0466, 99.0], [124.0159, 99.0], [136.990204, 19.0], [138.034103, 26.0], [138.767502, 15.0], [139.040695, 198.0], [149.023895, 291.0], [152.008804, 70.0], [156.035202, 11.0], [164.007095, 19.0], [164.757706, 22.0], [165.019897, 289.0], [165.059998, 11.0], [166.0233, 58.0], [167.034897, 534.0], [177.019302, 50.0], [178.997299, 218.0], [181.065796, 15.0], [183.0327, 12.0], [189.059006, 16.0], [191.035904, 10.0], [193.013794, 384.0], [194.021805, 69.0], [195.028397, 382.0], [196.056198, 14.0], [201.006607, 34.0], [202.076294, 15.0], [226.011597, 46.0], [227.035995, 26.0], [232.034103, 11.0], [240.041794, 18.0], [255.036194, 17.0], [268.998596, 11.0], [271.061493, 23.0], [273.108704, 20.0], [283.305695, 11.0], [289.073212, 999.0], [290.104004, 11.0], [299.023712, 19.0], [299.058014, 482.0], [300.020508, 30.0], [302.111389, 17.0], [317.070312, 573.0], [318.072113, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sulochrin (delta mass: 332.0926 Da; putative annotation: N/A; putative formula: C16H17N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3120:scan:305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326472", "EXTRACTSCAN": "4933", "SCANS": "4933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0974000000-a16c4ef735694983d5d7"}, "peaks": [[85.384598, 11.0], [105.033699, 98.0], [106.715302, 10.0], [148.190002, 19.0], [149.024094, 952.0], [149.933701, 25.0], [164.225601, 21.0], [166.022003, 17.0], [167.035095, 21.0], [181.051697, 233.0], [193.010406, 15.0], [225.049698, 37.0], [239.033798, 38.0], [240.045395, 149.0], [267.026611, 14.0], [299.056702, 999.0], [331.081909, 654.0], [331.302612, 10.0], [332.11499, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 72.0213 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:5429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326473", "EXTRACTSCAN": "4934", "SCANS": "4934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07p2-9420000000-99252a9fa8fb7fd209b4"}, "peaks": [[55.321499, 74.0], [59.012501, 570.0], [71.012497, 399.0], [72.991699, 600.0], [73.028, 154.0], [73.823402, 74.0], [75.007301, 95.0], [85.028099, 446.0], [89.023003, 326.0], [91.7995, 82.0], [91.804497, 110.0], [96.958801, 999.0], [101.022903, 188.0], [103.001999, 162.0], [107.008698, 81.0], [113.023102, 682.0], [113.580002, 92.0], [113.764297, 88.0], [131.0336, 114.0], [133.013, 136.0], [147.081207, 90.0], [193.0345, 330.0], [200.059204, 102.0], [216.989594, 113.0], [246.283203, 102.0], [265.056702, 134.0], [265.148499, 837.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 392.1035 Da; putative annotation: N/A; putative formula: C20H17N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326474", "EXTRACTSCAN": "4935", "SCANS": "4935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-2902000000-92ab3dfe7c199cd197f2"}, "peaks": [[54.387699, 10.0], [56.545601, 11.0], [57.0345, 14.0], [58.512402, 12.0], [59.013699, 85.0], [59.433701, 11.0], [62.1954, 11.0], [71.013702, 47.0], [75.008499, 44.0], [85.029503, 175.0], [86.906502, 13.0], [87.008598, 14.0], [95.013802, 57.0], [99.008698, 93.0], [103.003601, 61.0], [113.024399, 999.0], [113.032501, 23.0], [115.003403, 27.0], [117.018997, 67.0], [118.6213, 14.0], [129.019302, 52.0], [139.877197, 17.0], [157.014496, 29.0], [175.024704, 371.0], [181.020599, 43.0], [184.288803, 12.0], [196.025299, 25.0], [196.043701, 757.0], [237.272293, 18.0], [241.714905, 15.0], [282.989197, 21.0], [350.070709, 27.0], [354.063599, 14.0], [372.075714, 521.0], [372.123901, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 290.1728 Da; putative annotation: N/A; putative formula: C14H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326475", "EXTRACTSCAN": "4936", "SCANS": "4936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-6900500000-be86c098b917fd4d0f1a"}, "peaks": [[51.688499, 13.0], [51.690601, 50.0], [54.271599, 12.0], [56.437401, 13.0], [57.034302, 16.0], [59.013401, 65.0], [71.013802, 149.0], [72.992798, 50.0], [73.029297, 36.0], [75.0047, 16.0], [75.008598, 229.0], [75.9412, 14.0], [76.947304, 14.0], [85.024902, 18.0], [85.029503, 221.0], [87.008202, 48.0], [89.0243, 43.0], [92.064102, 18.0], [95.013702, 36.0], [99.008698, 101.0], [101.024101, 63.0], [103.003403, 29.0], [111.008202, 19.0], [113.016197, 21.0], [113.024399, 938.0], [113.030197, 10.0], [113.344803, 14.0], [114.573502, 16.0], [115.003502, 26.0], [120.862801, 14.0], [129.019104, 34.0], [133.014008, 36.0], [133.065399, 40.0], [137.401199, 15.0], [150.198303, 14.0], [157.015106, 47.0], [161.045395, 42.0], [173.044998, 16.0], [175.024704, 275.0], [184.602203, 14.0], [193.034897, 27.0], [221.119598, 17.0], [273.925812, 15.0], [289.074097, 25.0], [289.106506, 69.0], [289.165985, 45.0], [397.150208, 89.0], [401.181885, 18.0], [405.180298, 17.0], [465.198395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 216.0142 Da; putative annotation: N/A; putative formula: C6N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326476", "EXTRACTSCAN": "4937", "SCANS": "4937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-2809000000-dfdd62fe1e43bfe671b3"}, "peaks": [[56.303501, 12.0], [59.0135, 28.0], [60.3713, 10.0], [62.4147, 10.0], [68.369202, 10.0], [71.013702, 24.0], [72.993103, 59.0], [73.029404, 12.0], [84.765602, 11.0], [85.029198, 21.0], [89.0243, 53.0], [96.960098, 43.0], [101.024399, 31.0], [103.0037, 44.0], [113.024498, 99.0], [129.019699, 24.0], [131.035004, 54.0], [133.014297, 15.0], [134.7827, 12.0], [138.970596, 35.0], [160.952698, 14.0], [169.679199, 13.0], [193.017303, 22.0], [193.035294, 527.0], [198.992004, 116.0], [220.973999, 50.0], [259.013611, 31.0], [282.029114, 31.0], [300.012207, 18.0], [300.039612, 999.0], [516.064575, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 474.1283 Da; putative annotation: N/A; putative formula: C23H26N2O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326477", "EXTRACTSCAN": "4938", "SCANS": "4938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2906000000-69960805fe775ae06dd3"}, "peaks": [[57.0341, 15.0], [59.013599, 70.0], [71.013603, 19.0], [75.008598, 68.0], [85.024902, 13.0], [85.029404, 144.0], [87.008499, 21.0], [92.063202, 18.0], [95.013901, 55.0], [99.008598, 80.0], [103.003601, 58.0], [113.024399, 850.0], [115.003502, 22.0], [117.0196, 43.0], [129.019302, 31.0], [148.040207, 191.0], [148.050598, 12.0], [157.014496, 32.0], [175.024704, 332.0], [175.040298, 15.0], [218.997604, 19.0], [306.062988, 13.0], [324.038696, 19.0], [324.072388, 999.0], [380.043396, 41.0], [467.0737, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 486.2454 Da; putative annotation: N/A; putative formula: C29H34N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326478", "EXTRACTSCAN": "4939", "SCANS": "4939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1901000000-0bbe4b2d361149e2af09"}, "peaks": [[57.0341, 15.0], [59.013401, 48.0], [71.013702, 74.0], [72.992897, 18.0], [75.008598, 30.0], [81.281403, 14.0], [85.029404, 131.0], [92.063004, 15.0], [95.013603, 59.0], [99.008797, 50.0], [103.003403, 93.0], [113.016197, 30.0], [113.024399, 999.0], [113.032501, 31.0], [117.019203, 27.0], [129.019501, 33.0], [130.9776, 13.0], [133.014603, 19.0], [143.107697, 344.0], [153.016998, 21.0], [154.996902, 19.0], [165.091797, 110.0], [175.024704, 479.0], [175.0401, 22.0], [193.035004, 134.0], [194.983093, 14.0], [215.017395, 29.0], [225.110107, 22.0], [309.204315, 125.0], [319.139801, 295.0], [341.122589, 89.0], [406.873291, 15.0], [457.204407, 15.0], [485.236206, 111.0], [517.155273, 43.0], [661.269226, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 200.1315 Da; putative annotation: N/A; putative formula: C13H16N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:3864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326479", "EXTRACTSCAN": "4940", "SCANS": "4940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6943000000-d6629d96cc1cdb6926bd"}, "peaks": [[57.033501, 48.0], [59.012798, 48.0], [65.832001, 21.0], [69.650597, 20.0], [71.012703, 29.0], [73.028397, 41.0], [75.007599, 19.0], [78.957901, 26.0], [85.028397, 999.0], [90.795799, 21.0], [93.503998, 22.0], [96.9589, 33.0], [99.007401, 24.0], [103.810204, 20.0], [113.0233, 34.0], [115.943497, 22.0], [124.897697, 25.0], [129.018295, 51.0], [133.028503, 257.0], [141.018295, 50.0], [145.6371, 24.0], [147.0289, 237.0], [156.598907, 20.0], [157.770996, 19.0], [161.0233, 23.0], [169.011002, 27.0], [169.019302, 19.0], [173.008499, 27.0], [177.018494, 149.0], [186.355499, 19.0], [191.018997, 726.0], [191.297302, 20.0], [201.016205, 216.0], [205.939499, 24.0], [213.001007, 480.0], [217.011597, 31.0], [247.145493, 26.0], [249.123703, 29.0], [255.012497, 24.0], [273.124603, 132.0], [303.048096, 28.0], [323.134399, 46.0], [327.132996, 27.0], [345.144501, 74.0], [347.037811, 42.0], [363.155914, 25.0], [373.140411, 75.0], [391.02951, 25.0], [391.151215, 203.0], [391.205688, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 514.3224 Da; putative annotation: N/A; putative formula: C32H43N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.431000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326480", "EXTRACTSCAN": "4941", "SCANS": "4941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1109000000-e81c46697bec56ad55d4"}, "peaks": [[67.124603, 16.0], [71.012802, 33.0], [71.297997, 15.0], [83.005798, 15.0], [89.0233, 84.0], [92.8629, 16.0], [97.459198, 13.0], [114.306396, 16.0], [119.033897, 35.0], [147.543106, 15.0], [157.0923, 15.0], [161.044693, 22.0], [162.680603, 19.0], [179.055298, 105.0], [189.626999, 18.0], [303.499908, 71.0], [303.52121, 22.0], [341.108185, 999.0], [387.114502, 208.0], [611.748413, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 278.0065 Da; putative annotation: N/A; putative formula: C12H6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326481", "EXTRACTSCAN": "4942", "SCANS": "4942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9732100000-5053781a393a3c0f09a3"}, "peaks": [[59.012798, 999.0], [71.012802, 458.0], [71.364197, 49.0], [73.085197, 51.0], [80.037498, 52.0], [84.841904, 48.0], [85.028397, 121.0], [89.0233, 933.0], [96.959198, 51.0], [98.436401, 50.0], [101.023399, 416.0], [113.023201, 329.0], [117.827904, 59.0], [119.033997, 439.0], [135.365906, 49.0], [143.033997, 85.0], [151.003006, 75.0], [152.010696, 85.0], [161.044601, 189.0], [171.115295, 63.0], [179.055206, 537.0], [180.006104, 62.0], [195.885605, 58.0], [208.000198, 512.0], [209.030197, 134.0], [214.479904, 58.0], [216.307404, 160.0], [234.645599, 53.0], [241.002502, 57.0], [272.2034, 56.0], [279.594299, 53.0], [279.711304, 56.0], [303.503601, 82.0], [371.061615, 664.0], [413.072113, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetic acid (delta mass: 208.0592 Da; putative annotation: N/A; putative formula: C8H16O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:2657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326482", "EXTRACTSCAN": "4943", "SCANS": "4943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-0901000000-2ecb1ae802b75bd02222"}, "peaks": [[114.055, 116.0], [128.044098, 92.0], [130.065002, 372.0], [174.055206, 999.0], [179.050995, 36.0], [275.77771, 135.0], [346.119598, 51.0], [382.234985, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 158.0682 Da; putative annotation: N/A; putative formula: C8H15O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-TxCtrl-2-425_IR02_074:scan:4511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326483", "EXTRACTSCAN": "4944", "SCANS": "4944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-2907200000-7bd48aca2dee6455baaa"}, "peaks": [[52.883499, 18.0], [55.301399, 18.0], [57.865002, 18.0], [59.013199, 38.0], [66.718498, 18.0], [71.013397, 53.0], [75.918503, 18.0], [85.884804, 20.0], [89.024101, 133.0], [94.213501, 19.0], [101.0243, 70.0], [104.6922, 18.0], [113.024399, 50.0], [119.035202, 48.0], [119.489502, 20.0], [157.061707, 889.0], [161.045593, 31.0], [179.055801, 65.0], [228.954193, 20.0], [239.388596, 21.0], [281.121796, 22.0], [332.303314, 19.0], [341.108398, 999.0], [415.854889, 23.0], [499.178589, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 131.9701 Da; putative annotation: N/A; putative formula: C4H4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.995000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:22_Schmitt_Kopplin_A45M_Neg_MS2_3_28_07_2021:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326484", "EXTRACTSCAN": "4945", "SCANS": "4945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9300000000-6ffa95cd4cd3e3b7f4a7"}, "peaks": [[65.0028, 22.0], [65.808197, 22.0], [65.818199, 22.0], [66.024498, 22.0], [66.0261, 22.0], [66.029404, 22.0], [66.034401, 999.0], [66.038597, 255.0], [66.041, 162.0], [66.042702, 69.0], [66.044403, 47.0], [66.045998, 22.0], [66.046799, 22.0], [66.265099, 22.0], [66.270897, 22.0], [66.429703, 22.0], [66.449699, 22.0], [66.545303, 22.0], [66.847, 22.0], [66.871201, 22.0], [66.938004, 22.0], [66.9505, 22.0], [67.064903, 22.0], [67.539597, 22.0], [68.228203, 22.0], [71.015602, 22.0], [71.253998, 22.0], [72.040802, 22.0], [80.965797, 22.0], [94.036301, 22.0], [94.984703, 22.0], [97.030296, 22.0], [98.087601, 22.0], [109.849503, 22.0], [110.025002, 289.0], [110.0271, 133.0], [154.010696, 44.0], [154.015701, 200.0], [165.999603, 22.0], [180.103394, 22.0], [181.159393, 22.0], [181.998093, 22.0], [182.061493, 22.0], [184.031494, 22.0], [197.998093, 22.0], [198.002396, 22.0], [198.008194, 22.0], [225.148804, 22.0], [242.060104, 22.0], [242.183899, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 216.1368 Da; putative annotation: N/A; putative formula: C12H24O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:5077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326485", "EXTRACTSCAN": "4946", "SCANS": "4946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3921000000-7ad71477b5cdda1d6597"}, "peaks": [[71.014099, 80.0], [72.993202, 30.0], [73.029602, 17.0], [75.008904, 21.0], [85.0299, 409.0], [89.024597, 25.0], [95.014397, 156.0], [99.009102, 28.0], [101.024696, 23.0], [103.003998, 24.0], [113.025002, 999.0], [115.003998, 26.0], [117.019897, 11.0], [129.020096, 11.0], [131.035797, 39.0], [133.015106, 46.0], [153.129395, 300.0], [157.014893, 20.0], [175.025803, 276.0], [193.036606, 24.0], [215.130295, 533.0], [391.164001, 169.0], [391.193909, 16.0], [391.272003, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 324.2308 Da; putative annotation: N/A; putative formula: C20H36O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "630.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Sept_m32:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326486", "EXTRACTSCAN": "4947", "SCANS": "4947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3946000000-f2aae59c0ffbb1a6f7c0"}, "peaks": [[58.024799, 63.0], [74.019699, 138.0], [78.954803, 82.0], [79.953003, 31.0], [86.0214, 45.0], [86.988197, 15.0], [87.053703, 28.0], [89.999802, 14.0], [96.959099, 15.0], [97.039703, 16.0], [99.055496, 115.0], [101.071198, 20.0], [116.016701, 15.0], [124.006599, 27.0], [125.034897, 19.0], [127.050598, 20.0], [128.0345, 313.0], [129.037292, 16.0], [135.030594, 18.0], [135.055695, 38.0], [141.065796, 33.0], [143.045395, 447.0], [144.048492, 21.0], [145.060806, 24.0], [146.045303, 45.0], [152.994995, 22.0], [153.065796, 45.0], [160.006607, 142.0], [166.097595, 16.0], [167.045593, 37.0], [167.082199, 21.0], [177.033401, 51.0], [179.045502, 94.0], [181.060898, 15.0], [210.087799, 81.0], [242.0784, 16.0], [254.078003, 163.0], [272.088806, 278.0], [273.0914, 36.0], [288.065887, 97.0], [306.076599, 999.0], [307.078888, 124.0], [308.073792, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 586.2799 Da; putative annotation: N/A; putative formula: C26H38N10O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_55NEG:scan:5587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326487", "EXTRACTSCAN": "4948", "SCANS": "4948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3950010000-6c8cd869fd28465f384e"}, "peaks": [[71.014198, 24.0], [85.029999, 366.0], [95.014503, 131.0], [101.0252, 19.0], [103.004204, 10.0], [113.0252, 999.0], [115.004204, 11.0], [120.082703, 61.0], [122.061996, 44.0], [131.035904, 37.0], [133.015106, 14.0], [166.088394, 11.0], [175.026199, 338.0], [213.105103, 43.0], [238.113098, 20.0], [239.121307, 13.0], [241.136597, 53.0], [243.152496, 23.0], [253.136795, 321.0], [255.152496, 16.0], [285.127014, 395.0], [287.142609, 93.0], [374.226898, 35.0], [418.217407, 47.0], [462.207306, 18.0], [585.276672, 177.0], [761.310425, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 377.0282 Da; putative annotation: N/A; putative formula: C18H7N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "552.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_164NEG:scan:5243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326488", "EXTRACTSCAN": "4949", "SCANS": "4949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3900210000-bad0f9d97b593cca8b75"}, "peaks": [[51.033501, 12.0], [51.189999, 15.0], [58.158199, 12.0], [58.632198, 12.0], [60.1591, 12.0], [62.897099, 10.0], [71.014198, 86.0], [72.9935, 58.0], [73.0298, 18.0], [76.411903, 12.0], [78.959396, 12.0], [85.029999, 324.0], [87.009201, 40.0], [89.024803, 27.0], [89.902, 11.0], [90.666603, 13.0], [95.014503, 124.0], [99.009201, 18.0], [100.492203, 11.0], [103.004601, 13.0], [113.025101, 999.0], [114.028603, 23.0], [115.004501, 60.0], [115.029503, 15.0], [129.020203, 38.0], [131.035706, 35.0], [133.015106, 44.0], [137.668793, 11.0], [145.0672, 11.0], [150.039307, 38.0], [152.028198, 21.0], [154.025497, 83.0], [157.015396, 28.0], [173.473999, 38.0], [175.026093, 599.0], [176.029602, 23.0], [177.030899, 13.0], [193.036697, 16.0], [196.691101, 12.0], [197.151993, 12.0], [262.049103, 21.0], [264.045288, 171.0], [359.162598, 12.0], [484.069489, 311.0], [492.350006, 187.0], [507.305389, 12.0], [538.624084, 12.0], [552.057617, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 17.beta.-Estradiol 3-.beta.-D-glucuronide (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326489", "EXTRACTSCAN": "4950", "SCANS": "4950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06sr-9404010000-0ae83dcd57f45601e375"}, "peaks": [[53.843899, 38.0], [57.033199, 60.0], [59.012299, 349.0], [71.012001, 274.0], [72.9916, 130.0], [73.028198, 79.0], [75.007301, 290.0], [85.027901, 764.0], [87.007202, 132.0], [89.022797, 115.0], [95.012398, 160.0], [99.007401, 206.0], [103.002296, 94.0], [109.027397, 63.0], [113.022797, 679.0], [115.002098, 77.0], [117.017899, 55.0], [118.121696, 50.0], [129.018204, 73.0], [131.033997, 62.0], [175.024307, 81.0], [175.549393, 49.0], [301.180115, 58.0], [331.082397, 72.0], [331.122986, 83.0], [331.190399, 999.0], [507.231812, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 316.2043 Da; putative annotation: N/A; putative formula: C13H28N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:6132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326490", "EXTRACTSCAN": "4951", "SCANS": "4951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y3-9502200000-359da1b1f56acda7a03d"}, "peaks": [[51.6549, 93.0], [55.3563, 93.0], [57.033199, 124.0], [59.012299, 369.0], [71.012398, 319.0], [75.007401, 237.0], [85.028198, 908.0], [87.007896, 199.0], [95.012398, 250.0], [99.007202, 219.0], [103.002296, 128.0], [113.023003, 999.0], [117.018402, 108.0], [149.019897, 114.0], [170.355698, 125.0], [171.979401, 121.0], [175.024506, 218.0], [203.035202, 111.0], [219.388504, 112.0], [302.924896, 126.0], [315.195892, 571.0], [406.979004, 123.0], [491.226807, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 164.0685 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:2866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326491", "EXTRACTSCAN": "4952", "SCANS": "4952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9660000000-0f7b1849344b40c4c4ed"}, "peaks": [[55.126099, 128.0], [59.012001, 282.0], [68.9412, 125.0], [71.012299, 386.0], [75.583099, 130.0], [89.023003, 516.0], [89.055298, 130.0], [92.110703, 303.0], [95.099998, 139.0], [101.023003, 233.0], [102.655296, 133.0], [113.023598, 230.0], [119.033501, 342.0], [128.190201, 141.0], [135.065506, 211.0], [156.773102, 138.0], [161.044601, 225.0], [206.508804, 164.0], [209.648499, 145.0], [273.336395, 173.0], [297.118408, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4687 - 40.0 eV (delta mass: 353.0996 Da; putative annotation: N/A; putative formula: C12H24N3O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326492", "EXTRACTSCAN": "4953", "SCANS": "4953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4910000000-067aa197f27616b8d703"}, "peaks": [[51.748402, 30.0], [53.3899, 30.0], [60.1311, 31.0], [64.549202, 37.0], [67.977798, 38.0], [71.078102, 30.0], [71.672699, 35.0], [84.008797, 149.0], [85.004097, 34.0], [90.5466, 31.0], [91.863701, 35.0], [92.025299, 184.0], [107.008003, 36.0], [126.0308, 44.0], [133.619797, 34.0], [135.031296, 999.0], [158.939896, 38.0], [169.639999, 37.0], [198.397995, 41.0], [267.074493, 233.0], [283.146698, 37.0], [517.618225, 41.0], [613.358826, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE (delta mass: 79.967 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_cell_15_MSMS:scan:2255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326493", "EXTRACTSCAN": "4954", "SCANS": "4954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9200000000-5900a782a7f9e1d6ba14"}, "peaks": [[57.810398, 66.0], [62.979301, 70.0], [75.432098, 65.0], [78.959099, 999.0], [89.206497, 66.0], [158.925507, 316.0], [163.223099, 63.0], [225.863907, 71.0], [291.017914, 64.0], [391.123901, 74.0], [437.4021, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00241 PG 34:1 (delta mass: 748.5254 Da; putative annotation: N/A; putative formula: C40H77O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1496.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-3_Neg_high:scan:6083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326494", "EXTRACTSCAN": "4955", "SCANS": "4955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0090000500-3c5fd16f2ca5c9249ce8"}, "peaks": [[152.992599, 23.0], [152.993607, 35.0], [152.994598, 38.0], [152.995697, 30.0], [178.2845, 42.0], [178.285797, 73.0], [178.287094, 100.0], [178.288406, 82.0], [178.289597, 46.0], [255.224396, 33.0], [255.226593, 119.0], [255.228699, 227.0], [255.230896, 331.0], [255.233093, 297.0], [255.235306, 184.0], [255.237503, 79.0], [255.2397, 22.0], [281.228607, 37.0], [281.23111, 25.0], [281.236206, 30.0], [281.238708, 104.0], [281.241211, 360.0], [281.243713, 685.0], [281.246307, 999.0], [281.24881, 901.0], [281.251312, 557.0], [281.253906, 240.0], [281.256409, 66.0], [283.602905, 23.0], [349.844299, 23.0], [391.21991, 37.0], [391.223999, 45.0], [391.22821, 24.0], [483.259796, 33.0], [483.265503, 56.0], [483.27121, 66.0], [483.276886, 46.0], [483.282593, 25.0], [562.028503, 22.0], [747.473877, 57.0], [747.484924, 212.0], [747.495789, 482.0], [747.506775, 775.0], [747.517822, 840.0], [747.528687, 569.0], [747.539673, 295.0], [747.55072, 87.0], [747.561707, 25.0], [1055.090332, 25.0], [1055.108643, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 84.1515 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:12600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326495", "EXTRACTSCAN": "4956", "SCANS": "4956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0249600000-17d04ec4d99b2236b4f7"}, "peaks": [[89.023003, 56.0], [101.023102, 28.0], [121.028397, 12.0], [131.033707, 50.0], [149.044296, 78.0], [151.002502, 75.0], [163.002701, 17.0], [178.997604, 42.0], [191.055496, 35.0], [226.026703, 12.0], [227.034698, 10.0], [243.029495, 54.0], [245.044296, 10.0], [254.022202, 22.0], [255.0298, 159.0], [271.024902, 375.0], [272.032104, 17.0], [300.027496, 947.0], [301.035187, 356.0], [311.100006, 11.0], [384.990204, 11.0], [463.088593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5'-monophosphate (delta mass: 347.0571 Da; putative annotation: N/A; putative formula: C17H18NOPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "694.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:1755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326496", "EXTRACTSCAN": "4957", "SCANS": "4957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7109000000-b0493b54db7a65ec3e44"}, "peaks": [[78.957497, 864.0], [96.968002, 322.0], [134.045807, 24.0], [135.0298, 65.0], [138.978607, 25.0], [150.978302, 52.0], [167.019196, 19.0], [173.9646, 15.0], [192.988998, 17.0], [210.999405, 88.0], [220.621002, 22.0], [288.639099, 12.0], [346.00531, 16.0], [346.053894, 408.0], [347.037109, 999.0], [348.041107, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 845.787 Da; putative annotation: N/A; putative formula: C60H99N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1020.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:5660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326497", "EXTRACTSCAN": "4958", "SCANS": "4958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-3923007000-e44574272d7989c7ccf8"}, "peaks": [[71.012398, 32.0], [75.007301, 57.0], [85.027901, 278.0], [87.007004, 18.0], [89.022797, 12.0], [95.012199, 123.0], [99.007103, 92.0], [103.001999, 63.0], [110.939301, 97.0], [112.936302, 103.0], [113.022697, 999.0], [113.046997, 14.0], [114.026001, 32.0], [114.933296, 19.0], [115.0019, 20.0], [117.017601, 39.0], [129.017395, 28.0], [157.012299, 24.0], [175.022995, 384.0], [286.970886, 231.0], [287.973785, 11.0], [288.968109, 253.0], [289.971405, 11.0], [290.96579, 48.0], [322.947998, 163.0], [324.945007, 358.0], [325.949097, 14.0], [326.942291, 138.0], [382.901001, 20.0], [384.899902, 15.0], [668.887329, 14.0], [670.882385, 301.0], [671.88562, 29.0], [672.879211, 735.0], [673.88147, 35.0], [674.876221, 326.0], [675.880127, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 300.0482 Da; putative annotation: N/A; putative formula: C12H12O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:10277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326498", "EXTRACTSCAN": "4959", "SCANS": "4959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i0-7889110000-5a1ba46363b6636eb5e1"}, "peaks": [[51.053799, 112.0], [51.2388, 90.0], [51.985298, 108.0], [57.9977, 99.0], [67.7966, 105.0], [71.013298, 147.0], [75.983299, 117.0], [83.050003, 259.0], [89.0242, 142.0], [91.913696, 177.0], [92.1287, 113.0], [100.238503, 114.0], [103.529999, 109.0], [109.029602, 161.0], [109.706398, 118.0], [121.029602, 414.0], [176.010498, 124.0], [179.071503, 196.0], [189.092194, 276.0], [195.066605, 145.0], [205.087006, 999.0], [211.026794, 116.0], [211.134094, 142.0], [215.740402, 135.0], [242.443695, 123.0], [256.038788, 168.0], [301.056091, 183.0], [311.128998, 951.0], [327.124115, 651.0], [461.123596, 334.0], [536.142273, 149.0], [539.583679, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Linearoside (Gentiana) (delta mass: 261.1116 Da; putative annotation: N/A; putative formula: C13H15N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8402:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326499", "EXTRACTSCAN": "4960", "SCANS": "4960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0201090000-cca03405528be8e97cfe"}, "peaks": [[119.047798, 20.0], [163.038895, 273.0], [164.042099, 18.0], [195.065506, 65.0], [297.114014, 81.0], [298.11731, 10.0], [313.104889, 17.0], [315.124512, 101.0], [339.085205, 36.0], [357.116302, 37.0], [358.121307, 10.0], [359.112488, 49.0], [477.176514, 12.0], [519.15033, 75.0], [520.154724, 18.0], [521.166809, 999.0], [522.171875, 190.0], [523.175415, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2S,3S,4S,5R,6R)-6-(3-benzoyloxy-2-hydroxypropoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326500", "EXTRACTSCAN": "4961", "SCANS": "4961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9631000000-c33263be694ef705fa4a"}, "peaks": [[57.034599, 45.0], [59.013901, 835.0], [62.899601, 20.0], [64.3993, 21.0], [67.018898, 26.0], [67.1381, 21.0], [68.998398, 38.0], [69.0345, 51.0], [71.0103, 46.0], [71.013901, 489.0], [71.246803, 19.0], [72.992996, 80.0], [73.029602, 238.0], [73.242798, 20.0], [75.008797, 224.0], [83.013901, 38.0], [85.029602, 331.0], [87.008797, 157.0], [89.024498, 307.0], [89.254097, 21.0], [95.013901, 47.0], [99.009003, 136.0], [99.015297, 20.0], [101.024399, 240.0], [103.0401, 74.0], [113.024399, 290.0], [115.004097, 28.0], [115.0401, 44.0], [119.035202, 75.0], [121.029503, 999.0], [125.024498, 49.0], [127.819, 22.0], [128.467499, 22.0], [129.019196, 38.0], [131.0354, 61.0], [141.311295, 23.0], [143.034805, 60.0], [147.9422, 37.0], [161.045807, 25.0], [163.061203, 208.0], [175.025101, 43.0], [179.056793, 26.0], [191.500595, 24.0], [205.071899, 167.0], [231.052399, 70.0], [249.061905, 933.0], [249.081894, 23.0], [256.161987, 26.0], [271.259491, 27.0], [371.097809, 382.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 179.0342 Da; putative annotation: N/A; putative formula: C8HN7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:QC5:scan:5995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326501", "EXTRACTSCAN": "4962", "SCANS": "4962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-dfaeefa39c1d3107747f"}, "peaks": [[59.012199, 28.0], [67.017197, 10.0], [71.0121, 14.0], [72.991402, 24.0], [83.012299, 16.0], [85.027802, 136.0], [87.007103, 21.0], [101.022797, 50.0], [101.059097, 15.0], [111.007202, 999.0], [112.010498, 10.0], [113.023201, 14.0], [129.018005, 42.0], [134.035995, 22.0], [135.043793, 11.0], [137.022995, 22.0], [146.023407, 89.0], [147.031097, 22.0], [154.997192, 193.0], [160.0392, 36.0], [173.007904, 208.0], [178.025803, 14.0], [191.018799, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 36.1639 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A7_Peach_Peach1:scan:4056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326502", "EXTRACTSCAN": "4963", "SCANS": "4963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-8497000000-7cda3e97d358f818e506"}, "peaks": [[55.163799, 64.0], [56.620602, 65.0], [57.100101, 63.0], [58.2425, 73.0], [58.991199, 68.0], [59.012699, 489.0], [64.455399, 74.0], [65.155602, 79.0], [66.57, 71.0], [71.013, 366.0], [89.024101, 732.0], [91.926498, 113.0], [92.995796, 338.0], [101.023399, 223.0], [113.024597, 97.0], [116.996902, 93.0], [119.034897, 141.0], [143.035202, 120.0], [152.996597, 86.0], [161.046402, 94.0], [179.057693, 429.0], [185.003906, 128.0], [200.996399, 95.0], [205.007004, 122.0], [206.9897, 142.0], [209.004196, 111.0], [215.032898, 313.0], [233.002594, 420.0], [240.988495, 202.0], [242.9879, 138.0], [252.986801, 112.0], [253.009705, 118.0], [254.243393, 87.0], [266.984711, 132.0], [276.989685, 170.0], [288.993286, 101.0], [292.985809, 509.0], [316.979706, 162.0], [332.937408, 92.0], [336.996307, 141.0], [341.110901, 999.0], [376.987488, 314.0], [377.084686, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 61.6411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000789:scan:2705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326503", "EXTRACTSCAN": "4964", "SCANS": "4964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3509000000-92a4456f0ff0cf6aec7d"}, "peaks": [[59.012402, 159.0], [60.015701, 11.0], [66.116203, 10.0], [71.012398, 61.0], [72.015503, 13.0], [87.0075, 13.0], [89.022903, 204.0], [90.026299, 48.0], [101.023003, 59.0], [102.026299, 26.0], [113.0233, 46.0], [114.026604, 22.0], [119.033501, 100.0], [120.036903, 32.0], [121.027901, 27.0], [123.043701, 15.0], [131.0336, 19.0], [143.033997, 40.0], [144.037201, 27.0], [149.044403, 11.0], [161.0448, 57.0], [162.047806, 35.0], [179.055603, 226.0], [180.058594, 176.0], [181.059601, 27.0], [279.232086, 17.0], [280.2258, 13.0], [281.247803, 38.0], [341.108093, 205.0], [342.111298, 999.0], [343.112793, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 859.6296 Da; putative annotation: N/A; putative formula: C47H90NO10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1020.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_77_23:scan:7597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326504", "EXTRACTSCAN": "4965", "SCANS": "4965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-6911000000-c31efbb51b799e22772a"}, "peaks": [[71.0121, 679.0], [73.027802, 360.0], [83.012299, 112.0], [85.027901, 232.0], [86.442703, 13.0], [87.007202, 91.0], [88.038902, 19.0], [89.022797, 543.0], [92.926498, 73.0], [93.015999, 14.0], [95.012199, 117.0], [97.028099, 182.0], [98.9869, 13.0], [99.007301, 65.0], [99.229202, 13.0], [101.023003, 999.0], [113.023102, 709.0], [115.038696, 59.0], [116.555496, 15.0], [117.444298, 13.0], [119.033699, 516.0], [125.023201, 78.0], [131.033905, 52.0], [138.477707, 11.0], [143.034103, 175.0], [149.044403, 22.0], [161.044495, 332.0], [168.342194, 12.0], [179.055405, 512.0], [185.044601, 13.0], [198.542007, 15.0], [204.152496, 15.0], [205.6642, 12.0], [221.066101, 295.0], [263.077301, 25.0], [276.042511, 12.0], [279.269104, 103.0], [293.284698, 31.0], [307.262085, 21.0], [325.273987, 167.0], [334.311005, 84.0], [350.306213, 171.0], [362.305115, 19.0], [400.997498, 14.0], [456.302002, 14.0], [642.583801, 20.0], [718.247925, 15.0], [740.086914, 15.0], [744.821228, 14.0], [857.38208, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Hydroperoxy-10E,12Z,15Z-octadecatrienoic acid (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:35:scan:4093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326505", "EXTRACTSCAN": "4966", "SCANS": "4966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0639000000-a8a4324e737ae0640016"}, "peaks": [[97.067001, 10.0], [119.087303, 55.0], [125.097702, 18.0], [127.113701, 12.0], [137.097198, 133.0], [155.1073, 11.0], [167.107697, 13.0], [171.101395, 447.0], [183.101105, 11.0], [185.116592, 98.0], [201.112595, 47.0], [209.154495, 36.0], [213.112595, 50.0], [229.195206, 11.0], [251.166199, 19.0], [273.18689, 44.0], [291.197205, 223.0], [309.207611, 999.0], [345.174103, 13.0], [345.228302, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 302.189 Da; putative annotation: N/A; putative formula: C12H26N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D013d-14_20190519071051:scan:1022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326506", "EXTRACTSCAN": "4967", "SCANS": "4967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5911100000-4d3880b288890d68b732"}, "peaks": [[58.630699, 85.0], [59.012501, 233.0], [71.012703, 253.0], [72.991798, 323.0], [75.007401, 135.0], [79.812798, 107.0], [81.136497, 102.0], [82.113403, 121.0], [85.028198, 356.0], [89.023003, 185.0], [95.012199, 143.0], [101.023499, 149.0], [103.002296, 166.0], [112.984299, 645.0], [113.023003, 999.0], [117.018501, 157.0], [131.033707, 182.0], [154.973099, 228.0], [174.532196, 117.0], [179.535095, 104.0], [183.036896, 112.0], [187.085007, 102.0], [193.035202, 275.0], [222.961304, 235.0], [236.222595, 120.0], [290.947113, 128.0], [319.191986, 579.0], [337.837097, 140.0], [495.224487, 709.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 591.5591 Da; putative annotation: N/A; putative formula: C38H73NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.615000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:11550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326507", "EXTRACTSCAN": "4968", "SCANS": "4968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300010100-1f19a2bd185b4536441f"}, "peaks": [[57.033199, 15.0], [58.004501, 20.0], [59.009499, 22.0], [59.012501, 999.0], [59.015701, 24.0], [65.6185, 22.0], [71.012497, 563.0], [71.016502, 15.0], [72.991699, 46.0], [73.027901, 16.0], [73.095901, 12.0], [78.957703, 22.0], [83.012299, 35.0], [85.028198, 81.0], [85.626297, 23.0], [87.007301, 25.0], [88.433296, 11.0], [89.023003, 406.0], [95.012497, 36.0], [96.779198, 53.0], [99.007401, 11.0], [101.023102, 309.0], [113.022903, 165.0], [119.033401, 235.0], [131.0336, 20.0], [143.033096, 39.0], [149.044205, 17.0], [161.044296, 29.0], [179.054794, 92.0], [212.839798, 11.0], [237.222397, 15.0], [280.265015, 14.0], [281.253204, 14.0], [281.283905, 54.0], [327.289398, 20.0], [385.230103, 10.0], [554.29303, 11.0], [590.55127, 346.0], [608.562073, 193.0], [770.616516, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 563.4916 Da; putative annotation: N/A; putative formula: C35H65NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.548000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:7416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326508", "EXTRACTSCAN": "4969", "SCANS": "4969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-9201020000-7a7ff2ed64cfd5e739c3"}, "peaks": [[59.012501, 999.0], [65.414101, 52.0], [69.109497, 374.0], [69.113602, 127.0], [69.2948, 52.0], [70.028603, 83.0], [71.012497, 568.0], [72.991699, 63.0], [73.027901, 59.0], [78.957703, 100.0], [85.028198, 143.0], [89.023201, 312.0], [91.152802, 48.0], [96.775597, 61.0], [96.781197, 153.0], [98.023499, 114.0], [101.023003, 316.0], [113.022903, 164.0], [119.0336, 145.0], [137.727097, 57.0], [143.984604, 50.0], [173.216995, 48.0], [179.054596, 78.0], [203.245499, 53.0], [213.108902, 50.0], [225.221298, 76.0], [271.2276, 83.0], [273.8172, 51.0], [318.244812, 67.0], [324.253815, 410.0], [374.306885, 109.0], [386.834412, 48.0], [390.83371, 49.0], [474.425903, 57.0], [503.9729, 57.0], [510.733887, 56.0], [544.473206, 352.0], [562.484314, 203.0], [571.000122, 58.0], [580.745178, 54.0], [742.543823, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 294.0957 Da; putative annotation: N/A; putative formula: C14H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C9:scan:960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326509", "EXTRACTSCAN": "4970", "SCANS": "4970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2209001000-443603ab147d5d31a5d7"}, "peaks": [[57.320301, 26.0], [59.013302, 63.0], [61.859402, 27.0], [67.655602, 27.0], [85.007401, 41.0], [89.024101, 86.0], [91.019203, 32.0], [101.024498, 49.0], [101.663498, 36.0], [131.0354, 34.0], [149.045502, 87.0], [181.050903, 60.0], [295.13559, 36.0], [313.145386, 999.0], [449.923889, 37.0], [607.236877, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cys-Gly (delta mass: 228.1366 Da; putative annotation: N/A; putative formula: C12H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B10:scan:1085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326510", "EXTRACTSCAN": "4971", "SCANS": "4971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-ee481daff6bcd7d1fa04"}, "peaks": [[58.029598, 78.0], [74.024696, 170.0], [87.056099, 15.0], [99.056297, 107.0], [130.087708, 15.0], [131.046204, 28.0], [143.046204, 413.0], [177.033997, 999.0], [405.17569, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Myricanol (delta mass: 208.0655 Da; putative annotation: N/A; putative formula: C11H13O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_RA12_01_8361:scan:372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326511", "EXTRACTSCAN": "4972", "SCANS": "4972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-a752ed74f7f09f29b9e7"}, "peaks": [[227.144394, 13.0], [299.130188, 12.0], [327.122803, 137.0], [342.147705, 85.0], [357.171814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 59.0184 Da; putative annotation: N/A; putative formula: C2H5NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "148.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326512", "EXTRACTSCAN": "4973", "SCANS": "4973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-9600000000-e578893fcf159f85770b"}, "peaks": [[58.004601, 58.0], [58.0569, 36.0], [58.157902, 35.0], [59.012501, 999.0], [60.973801, 65.0], [65.546097, 34.0], [67.346397, 30.0], [71.012497, 590.0], [72.9916, 160.0], [80.770302, 37.0], [85.028297, 80.0], [88.0392, 76.0], [88.5383, 38.0], [89.022797, 297.0], [92.6595, 53.0], [100.039101, 442.0], [101.023102, 46.0], [118.964996, 170.0], [119.968498, 80.0], [120.065399, 210.0], [120.953499, 157.0], [138.415405, 42.0], [148.042801, 661.0], [148.061005, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 454.2568 Da; putative annotation: N/A; putative formula: C24H38O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:12417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326513", "EXTRACTSCAN": "4974", "SCANS": "4974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4649000000-9645e99b7fb3f90e6ed4"}, "peaks": [[52.103901, 58.0], [53.882301, 50.0], [57.2061, 53.0], [61.0448, 49.0], [62.240398, 58.0], [63.0895, 47.0], [64.852798, 53.0], [80.837601, 55.0], [83.049599, 111.0], [83.321899, 56.0], [91.396301, 55.0], [92.174301, 53.0], [102.4627, 65.0], [102.726799, 59.0], [102.741302, 58.0], [112.2285, 61.0], [112.985497, 267.0], [121.029404, 222.0], [124.445602, 69.0], [157.153107, 57.0], [170.794296, 60.0], [179.070908, 103.0], [205.086594, 539.0], [210.100998, 60.0], [241.387405, 59.0], [310.521088, 62.0], [327.123688, 999.0], [328.127686, 221.0], [374.68399, 64.0], [470.466309, 66.0], [473.230591, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 206.0946 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:11225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326514", "EXTRACTSCAN": "4975", "SCANS": "4975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3689000000-d7e9558e50761ba50b41"}, "peaks": [[59.0131, 37.0], [59.853298, 18.0], [69.964699, 14.0], [70.198898, 14.0], [70.787399, 15.0], [71.013298, 19.0], [72.920197, 14.0], [82.536003, 16.0], [83.049698, 291.0], [87.193802, 18.0], [89.024101, 19.0], [109.029503, 70.0], [109.686302, 21.0], [112.985603, 53.0], [116.531799, 16.0], [117.433502, 21.0], [121.029503, 360.0], [122.032898, 37.0], [122.401604, 17.0], [123.847, 18.0], [137.013107, 19.0], [140.985504, 16.0], [144.875198, 20.0], [147.039993, 23.0], [147.045197, 117.0], [179.071198, 113.0], [179.107407, 32.0], [203.107895, 39.0], [205.086899, 926.0], [206.090195, 144.0], [237.230896, 19.0], [263.235199, 19.0], [295.787994, 18.0], [327.123688, 999.0], [328.127014, 234.0], [349.192108, 25.0], [366.465393, 18.0], [412.922089, 19.0], [477.176086, 33.0], [531.9328, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 396.1636 Da; putative annotation: N/A; putative formula: C19H29N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:10634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326515", "EXTRACTSCAN": "4976", "SCANS": "4976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5937000000-687271792d8229b29fcd"}, "peaks": [[54.598099, 54.0], [55.8102, 51.0], [58.269901, 55.0], [58.676701, 46.0], [59.0131, 79.0], [61.669102, 49.0], [62.575199, 52.0], [64.927803, 51.0], [68.962402, 53.0], [76.717598, 57.0], [77.387901, 53.0], [83.049797, 107.0], [87.928703, 65.0], [89.024002, 102.0], [99.6315, 56.0], [100.933403, 145.0], [109.029198, 68.0], [110.003998, 67.0], [112.985497, 95.0], [115.920502, 361.0], [121.029503, 210.0], [125.024101, 79.0], [130.944107, 369.0], [147.045197, 79.0], [167.574799, 70.0], [205.086807, 469.0], [272.370087, 57.0], [280.968689, 56.0], [301.2724, 75.0], [327.123688, 999.0], [328.127197, 128.0], [372.993286, 60.0], [452.643311, 73.0], [520.307129, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 717.5362 Da; putative annotation: N/A; putative formula: C43H75NO5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "896.592000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_2_NEG_C18:scan:13607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326516", "EXTRACTSCAN": "4977", "SCANS": "4977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tr-8900000000-79284f2368f7fa29e99c"}, "peaks": [[50.005699, 213.0], [59.013599, 912.0], [71.013802, 416.0], [89.024101, 999.0], [101.0242, 270.0], [108.659698, 197.0], [110.513298, 208.0], [113.0243, 378.0], [119.035103, 326.0], [161.045105, 213.0], [178.288803, 904.0], [179.057404, 196.0], [647.773682, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Arabitol (delta mass: 47.0079 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_24:scan:4094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326517", "EXTRACTSCAN": "4978", "SCANS": "4978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-f4083f3459c9b44364fa"}, "peaks": [[59.012798, 33.0], [68.994301, 27.0], [71.012802, 78.0], [73.028297, 19.0], [80.070396, 16.0], [89.0233, 175.0], [101.023499, 124.0], [103.975098, 14.0], [110.060097, 42.0], [112.9842, 19.0], [119.033897, 22.0], [121.028603, 28.0], [130.086807, 22.0], [131.034103, 20.0], [132.9897, 32.0], [133.049194, 21.0], [135.005997, 21.0], [151.060104, 999.0], [152.063507, 259.0], [153.065308, 53.0], [154.050201, 40.0], [172.0513, 19.0], [178.992203, 47.0], [198.020599, 30.0], [198.039902, 26.0], [198.075806, 25.0], [198.113297, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 212.1418 Da; putative annotation: N/A; putative formula: C12H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060053:scan:1696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326518", "EXTRACTSCAN": "4979", "SCANS": "4979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0930000000-12436b29ab839b6121d4"}, "peaks": [[95.013901, 20.0], [103.003403, 18.0], [113.0243, 329.0], [131.035004, 33.0], [131.469696, 11.0], [131.479202, 15.0], [131.484497, 18.0], [131.491302, 22.0], [131.5, 13.0], [131.512894, 29.0], [131.518295, 22.0], [131.523895, 16.0], [131.534698, 21.0], [157.013901, 18.0], [175.024506, 437.0], [193.035095, 999.0], [193.044205, 16.0], [211.133606, 735.0], [369.154602, 14.0], [369.191406, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 224.1075 Da; putative annotation: N/A; putative formula: C11H17N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326519", "EXTRACTSCAN": "4980", "SCANS": "4980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-6971300000-63515b636be9e1c34f3e"}, "peaks": [[57.008701, 13.0], [59.014099, 331.0], [59.017799, 15.0], [71.014198, 185.0], [81.927803, 14.0], [85.0298, 30.0], [89.017899, 11.0], [89.024803, 332.0], [95.014099, 16.0], [101.025002, 158.0], [111.044899, 17.0], [113.024902, 138.0], [119.035599, 152.0], [131.035904, 14.0], [133.1035, 25.0], [135.118195, 91.0], [143.035599, 19.0], [149.045395, 18.0], [161.046707, 30.0], [161.097595, 67.0], [179.056198, 80.0], [179.108597, 521.0], [221.1203, 18.0], [223.069, 15.0], [223.077698, 15.0], [223.098495, 999.0], [223.126801, 30.0], [233.675903, 13.0], [265.109406, 47.0], [282.623688, 14.0], [286.88269, 18.0], [324.118896, 39.0], [325.122406, 41.0], [353.124695, 26.0], [354.128601, 17.0], [355.132507, 38.0], [359.174011, 18.0], [385.149811, 60.0], [403.093994, 22.0], [403.162109, 435.0], [519.133179, 15.0], [565.216614, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 938.6009 Da; putative annotation: N/A; putative formula: C51H83N6O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1295.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:8407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326520", "EXTRACTSCAN": "4981", "SCANS": "4981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-75cd924b3f22dc56a989"}, "peaks": [[99.887299, 55.0], [179.108795, 52.0], [311.204987, 49.0], [313.219086, 110.0], [339.199005, 202.0], [357.208893, 999.0], [358.213593, 94.0], [359.219391, 53.0], [1146.786133, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 653.5596 Da; putative annotation: N/A; putative formula: C39H75NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "832.616000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:3196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326521", "EXTRACTSCAN": "4982", "SCANS": "4982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0apr-9713000000-6e1a553204cbf6496ecc"}, "peaks": [[59.012299, 993.0], [63.798698, 144.0], [65.729202, 137.0], [71.0121, 486.0], [73.769402, 122.0], [89.022797, 999.0], [94.505699, 144.0], [101.023003, 570.0], [113.023003, 275.0], [113.847504, 137.0], [119.033501, 654.0], [121.587303, 129.0], [122.244797, 135.0], [128.042603, 152.0], [133.410995, 170.0], [179.055206, 253.0], [224.521301, 168.0], [260.858704, 176.0], [281.286285, 230.0], [320.644104, 145.0], [369.140808, 198.0], [382.332611, 668.0], [456.896912, 200.0], [650.862305, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 605.5383 Da; putative annotation: N/A; putative formula: C38H71NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "784.594000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098467_n:scan:2933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326522", "EXTRACTSCAN": "4983", "SCANS": "4983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9500001000-9b259d2ad5d723445078"}, "peaks": [[51.346901, 174.0], [54.179901, 225.0], [55.131001, 184.0], [57.236801, 194.0], [59.012199, 999.0], [59.266102, 194.0], [59.731899, 185.0], [65.649399, 191.0], [66.692703, 220.0], [71.012299, 753.0], [74.859299, 215.0], [89.022903, 939.0], [96.797501, 235.0], [101.022903, 671.0], [107.166801, 237.0], [113.023003, 355.0], [119.033401, 434.0], [126.978996, 202.0], [145.745697, 226.0], [162.227997, 224.0], [177.863907, 254.0], [185.833298, 252.0], [434.569214, 265.0], [604.529724, 364.0], [628.000977, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 424.1695 Da; putative annotation: N/A; putative formula: C16H28N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326523", "EXTRACTSCAN": "4984", "SCANS": "4984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-cc13f7a831dbb92af110"}, "peaks": [[70.029999, 15.0], [72.045601, 34.0], [74.024803, 236.0], [84.045502, 78.0], [98.024803, 58.0], [101.024696, 38.0], [102.056198, 14.0], [104.035301, 40.0], [116.0354, 181.0], [145.014099, 47.0], [146.018005, 20.0], [146.045898, 999.0], [227.421494, 37.0], [262.092896, 58.0], [304.105011, 19.0], [517.614014, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 242.0902 Da; putative annotation: N/A; putative formula: C10H14N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run640:scan:1067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326524", "EXTRACTSCAN": "4985", "SCANS": "4985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-0916000000-8e5459633c2b7c3e550f"}, "peaks": [[108.021698, 408.0], [109.029503, 155.0], [121.029701, 11.0], [123.045303, 11.0], [147.919205, 17.0], [147.928497, 10.0], [151.040207, 18.0], [152.011597, 613.0], [152.018997, 11.0], [153.019302, 211.0], [163.039993, 13.0], [202.078796, 213.0], [202.095795, 45.0], [202.100601, 30.0], [315.072296, 999.0], [315.090698, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 186.0296 Da; putative annotation: N/A; putative formula: C7H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:2023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326525", "EXTRACTSCAN": "4986", "SCANS": "4986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1900000000-fa110dcd3fd308183b9c"}, "peaks": [[57.974998, 101.0], [57.9753, 133.0], [57.975498, 103.0], [74.024399, 98.0], [74.024696, 112.0], [74.025002, 78.0], [84.044601, 74.0], [84.044998, 159.0], [84.045303, 250.0], [84.0457, 257.0], [84.046097, 166.0], [84.046402, 79.0], [101.071198, 82.0], [101.071701, 141.0], [101.072197, 183.0], [101.072601, 142.0], [101.073097, 83.0], [107.024803, 82.0], [107.025398, 87.0], [109.0401, 84.0], [109.040604, 126.0], [109.041199, 118.0], [109.041702, 73.0], [125.034698, 89.0], [125.0354, 143.0], [125.036102, 156.0], [125.036697, 105.0], [127.049599, 237.0], [127.050301, 552.0], [127.051003, 895.0], [127.051697, 999.0], [127.052299, 689.0], [127.053001, 364.0], [127.053703, 107.0], [128.033905, 154.0], [128.034607, 303.0], [128.035294, 453.0], [128.035995, 425.0], [128.036606, 265.0], [128.037292, 118.0], [145.059296, 98.0], [145.060196, 334.0], [145.061005, 636.0], [145.061798, 930.0], [145.062607, 844.0], [145.063507, 523.0], [145.064301, 226.0], [181.019806, 76.0], [181.020996, 97.0], [181.022202, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 144.0785 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_81LM_BESC-904-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run137:scan:2828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326526", "EXTRACTSCAN": "4987", "SCANS": "4987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0610090000-ea7dffd73d081e4f6def"}, "peaks": [[83.050201, 52.0], [109.029503, 31.0], [111.045197, 46.0], [121.029602, 348.0], [121.034698, 11.0], [123.045197, 60.0], [137.024506, 112.0], [155.035004, 109.0], [202.078796, 98.0], [202.095901, 26.0], [202.100601, 13.0], [405.119507, 71.0], [421.114807, 12.0], [527.156128, 999.0], [527.195923, 11.0], [573.162292, 14.0], [671.464722, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 294.137 Da; putative annotation: N/A; putative formula: C11H26N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_GC12_01_8325:scan:410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326527", "EXTRACTSCAN": "4988", "SCANS": "4988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0911000000-335c4f679ecfa4add8d0"}, "peaks": [[107.052101, 123.0], [123.043198, 60.0], [125.061798, 114.0], [151.040802, 277.0], [169.051498, 999.0], [215.056793, 52.0], [219.138199, 28.0], [271.006592, 67.0], [298.018188, 48.0], [299.00351, 67.0], [324.970093, 36.0], [353.023285, 101.0], [357.036987, 25.0], [377.012695, 56.0], [463.191986, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 643.5396 Da; putative annotation: N/A; putative formula: C38H69N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "732.564000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_D6:scan:1679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326528", "EXTRACTSCAN": "4989", "SCANS": "4989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9411000000-5a1c885a3539fc3ca114"}, "peaks": [[55.0186, 17.0], [57.034302, 17.0], [58.005798, 49.0], [59.013699, 999.0], [71.013901, 566.0], [72.045601, 28.0], [72.993103, 57.0], [73.029404, 16.0], [83.013901, 35.0], [85.029503, 99.0], [87.008797, 39.0], [89.024498, 539.0], [95.013901, 40.0], [101.024498, 389.0], [113.024597, 217.0], [119.035103, 264.0], [131.035202, 36.0], [143.035202, 76.0], [149.045395, 25.0], [161.0457, 45.0], [179.056396, 116.0], [223.207504, 17.0], [225.222794, 251.0], [253.217896, 33.0], [255.2332, 23.0], [271.228302, 86.0], [296.260498, 20.0], [326.270813, 515.0], [552.498108, 14.0], [570.511902, 35.0], [732.566772, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 44.1358 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_icMERS_12HRS_A_LIPID_021_NEG_24Jun16_Legolas_HSS-T3_A925:scan:6908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326529", "EXTRACTSCAN": "4990", "SCANS": "4990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0900000000-1e8813822c6877a6d765"}, "peaks": [[67.916702, 43.0], [83.108704, 63.0], [87.072304, 30.0], [88.032097, 49.0], [94.091904, 121.0], [97.177399, 107.0], [107.111198, 54.0], [113.087196, 30.0], [114.950302, 57.0], [123.065201, 101.0], [123.9039, 19.0], [125.150597, 164.0], [125.942596, 44.0], [131.016495, 53.0], [132.320801, 107.0], [133.095306, 35.0], [138.983994, 64.0], [142.046707, 282.0], [145.089798, 154.0], [151.207199, 319.0], [153.064697, 62.0], [155.234406, 274.0], [158.203506, 52.0], [159.160797, 154.0], [167.351501, 77.0], [169.052994, 955.0], [170.036896, 58.0], [171.007904, 119.0], [185.055893, 85.0], [186.3004, 87.0], [195.173004, 999.0], [197.005096, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 310.0437 Da; putative annotation: N/A; putative formula: C12H10N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_158NEG:scan:5168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326530", "EXTRACTSCAN": "4991", "SCANS": "4991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-d0dc175a8884b60e4ba7"}, "peaks": [[65.747902, 10.0], [71.014397, 112.0], [72.017601, 16.0], [72.993599, 84.0], [77.1884, 11.0], [85.030197, 397.0], [86.0336, 91.0], [87.009201, 19.0], [89.0252, 58.0], [95.014702, 127.0], [96.017899, 54.0], [101.0252, 26.0], [113.025299, 999.0], [114.028702, 290.0], [115.0047, 96.0], [115.029602, 17.0], [116.007896, 24.0], [131.036102, 36.0], [133.015396, 76.0], [150.039597, 43.0], [151.043198, 26.0], [152.028702, 14.0], [154.025604, 64.0], [155.0289, 43.0], [157.015793, 30.0], [173.474503, 21.0], [175.026398, 301.0], [176.0298, 110.0], [193.037292, 20.0], [264.045685, 63.0], [265.049286, 162.0], [485.073914, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00199 PE 38:3 (delta mass: 565.5435 Da; putative annotation: N/A; putative formula: C36H71NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1334.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC28_MSMS_950_2000:scan:3459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326531", "EXTRACTSCAN": "4992", "SCANS": "4992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0026000900-5e5a7d6f0b1c41f32ea2"}, "peaks": [[92.085899, 16.0], [140.011993, 42.0], [196.038193, 14.0], [283.264496, 293.0], [284.266602, 29.0], [303.23349, 11.0], [305.248688, 791.0], [306.250488, 87.0], [480.310303, 68.0], [768.555908, 999.0], [769.559509, 311.0], [892.791382, 11.0], [1120.613892, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.074 Da; putative annotation: N/A; putative formula: C9H16N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:5615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326532", "EXTRACTSCAN": "4993", "SCANS": "4993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9410010000-187c7cf8179aa00456e1"}, "peaks": [[55.018101, 16.0], [57.033699, 20.0], [58.005299, 50.0], [59.013199, 414.0], [69.544601, 11.0], [71.013298, 661.0], [72.9925, 83.0], [73.028999, 53.0], [75.008301, 12.0], [78.958603, 999.0], [83.013496, 40.0], [85.029099, 133.0], [87.0084, 157.0], [89.024101, 537.0], [95.013603, 61.0], [96.969597, 43.0], [97.029198, 35.0], [99.008499, 24.0], [101.0243, 389.0], [113.024399, 205.0], [119.034798, 95.0], [119.985603, 39.0], [125.024399, 23.0], [131.034805, 46.0], [135.045105, 12.0], [143.035004, 66.0], [153.153397, 11.0], [161.045593, 125.0], [161.995499, 19.0], [179.056, 621.0], [221.066605, 257.0], [240.0271, 23.0], [248.297394, 10.0], [282.038788, 107.0], [300.046692, 19.0], [323.097992, 47.0], [334.714111, 12.0], [341.107086, 35.0], [503.157898, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 308.2366 Da; putative annotation: N/A; putative formula: C20H28N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326533", "EXTRACTSCAN": "4994", "SCANS": "4994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-9544000000-b6876d1ac7537548749b"}, "peaks": [[59.0131, 255.0], [59.0135, 376.0], [59.013901, 337.0], [59.0144, 202.0], [61.987801, 230.0], [61.988201, 264.0], [71.012901, 244.0], [71.013496, 363.0], [71.014, 329.0], [71.014603, 197.0], [87.006798, 225.0], [87.007599, 425.0], [87.0084, 612.0], [87.009102, 541.0], [87.009903, 329.0], [89.022499, 215.0], [89.0233, 412.0], [89.024101, 610.0], [89.024902, 566.0], [89.025703, 347.0], [101.023804, 274.0], [101.024803, 237.0], [113.0224, 209.0], [113.023598, 346.0], [113.024696, 415.0], [113.025803, 297.0], [119.034897, 234.0], [131.033401, 235.0], [131.034897, 242.0], [135.969696, 207.0], [135.971207, 213.0], [179.051804, 233.0], [179.054092, 397.0], [179.056396, 498.0], [179.058594, 374.0], [179.060898, 210.0], [279.224792, 400.0], [279.229187, 685.0], [279.233612, 873.0], [279.238098, 660.0], [279.242493, 372.0], [293.244995, 221.0], [293.249786, 248.0], [341.09549, 357.0], [341.101501, 683.0], [341.107513, 999.0], [341.113403, 904.0], [341.119385, 552.0], [341.125397, 226.0], [581.286987, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxynon-2-enoic acid (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230517_03_HETE_100:scan:834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326534", "EXTRACTSCAN": "4995", "SCANS": "4995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-2900000000-06b4887737471d241300"}, "peaks": [[49.711201, 17.0], [57.0345, 26.0], [57.744202, 16.0], [58.419701, 22.0], [59.013699, 43.0], [61.648998, 16.0], [62.149502, 16.0], [71.013901, 38.0], [71.050102, 58.0], [77.891899, 19.0], [85.618103, 15.0], [97.922302, 19.0], [99.081398, 269.0], [109.102402, 24.0], [116.712997, 17.0], [125.097, 107.0], [127.112701, 394.0], [149.331894, 16.0], [153.091904, 118.0], [159.686096, 16.0], [171.1026, 999.0], [173.476303, 33.0], [215.092499, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 22.0218 Da; putative annotation: N/A; putative formula: C3H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "111.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_E7_267:scan:4116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326535", "EXTRACTSCAN": "4996", "SCANS": "4996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9000000000-3c78de5ebef8db73ab71"}, "peaks": [[58.005299, 36.0], [59.0131, 999.0], [59.015598, 11.0], [61.874001, 15.0], [63.341801, 19.0], [63.499901, 16.0], [70.662804, 19.0], [71.013298, 175.0], [72.9925, 49.0], [89.024002, 416.0], [89.4506, 17.0], [91.039703, 748.0], [91.045403, 39.0], [97.498299, 22.0], [105.7258, 21.0], [111.008102, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 300.0992 Da; putative annotation: N/A; putative formula: C9H20N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:2325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326536", "EXTRACTSCAN": "4997", "SCANS": "4997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-5921000000-c8ad698cab7d02a6cec8"}, "peaks": [[51.1422, 59.0], [55.631001, 59.0], [56.669102, 74.0], [57.308201, 58.0], [59.013199, 431.0], [59.133598, 69.0], [71.013397, 836.0], [71.881897, 70.0], [72.992798, 125.0], [73.029404, 74.0], [78.9589, 67.0], [83.013603, 76.0], [85.029297, 218.0], [87.008499, 120.0], [89.0242, 850.0], [93.0345, 199.0], [93.979698, 83.0], [95.014099, 83.0], [96.591797, 64.0], [97.029602, 91.0], [101.024498, 715.0], [107.050201, 165.0], [108.021797, 780.0], [113.024597, 355.0], [118.110001, 68.0], [119.035004, 482.0], [121.029503, 999.0], [123.045303, 723.0], [125.0243, 355.0], [128.925903, 75.0], [135.008896, 226.0], [143.035004, 190.0], [150.032501, 95.0], [151.039902, 150.0], [152.996307, 72.0], [161.045395, 164.0], [179.055695, 384.0], [195.066895, 124.0], [221.066605, 388.0], [225.055695, 314.0], [257.081909, 956.0], [263.078796, 159.0], [277.979797, 72.0], [291.520599, 64.0], [295.202911, 67.0], [304.819397, 79.0], [323.098206, 869.0], [359.521606, 84.0], [479.193512, 123.0], [492.743408, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 318.0943 Da; putative annotation: N/A; putative formula: C18H14N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run658:scan:630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326537", "EXTRACTSCAN": "4998", "SCANS": "4998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-0906000000-9d34dd43ba6d7cfaf953"}, "peaks": [[96.960098, 20.0], [108.021698, 362.0], [109.029503, 173.0], [151.040207, 14.0], [152.011505, 594.0], [152.022598, 10.0], [153.019394, 198.0], [163.039902, 11.0], [165.019501, 11.0], [202.078796, 104.0], [202.095901, 21.0], [202.100693, 14.0], [315.072205, 999.0], [315.090302, 16.0], [316.075989, 15.0], [317.077087, 19.0], [633.150513, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 494.3622 Da; putative annotation: N/A; putative formula: C30H46N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096989_n:scan:2302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326538", "EXTRACTSCAN": "4999", "SCANS": "4999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9810000000-bdf09d0d67416ff49795"}, "peaks": [[53.440399, 93.0], [53.732399, 138.0], [59.012199, 505.0], [71.012299, 402.0], [89.023003, 999.0], [97.6959, 134.0], [101.023102, 312.0], [101.961304, 148.0], [113.023003, 349.0], [113.848801, 140.0], [119.0336, 261.0], [125.0961, 347.0], [131.033997, 145.0], [179.054901, 253.0], [187.096603, 140.0], [281.453491, 128.0], [289.488586, 134.0], [460.901611, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 86.0372 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:10:scan:1397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326539", "EXTRACTSCAN": "5000", "SCANS": "5000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1960000000-054bd60ead116ffb26e2"}, "peaks": [[70.0289, 40.0], [71.049202, 29.0], [79.492104, 26.0], [80.964302, 46.0], [87.055496, 66.0], [116.071198, 30.0], [127.537697, 29.0], [130.032104, 169.0], [146.081604, 999.0], [147.059692, 99.0], [153.275406, 29.0], [217.119202, 363.0], [277.123291, 666.0], [297.259888, 24.0], [307.075012, 25.0], [363.161987, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 618.175 Da; putative annotation: N/A; putative formula: C44H27O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-3_Neg_high:scan:431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326540", "EXTRACTSCAN": "5001", "SCANS": "5001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109000000-1bb9252fb80b94e0b39e"}, "peaks": [[101.022598, 20.0], [101.023201, 29.0], [101.023697, 25.0], [101.0243, 15.0], [113.022697, 15.0], [113.0233, 19.0], [113.023903, 13.0], [119.033302, 16.0], [119.033997, 17.0], [143.033005, 18.0], [143.033905, 19.0], [161.042694, 18.0], [161.043793, 25.0], [161.044907, 20.0], [161.046005, 12.0], [179.050095, 12.0], [179.0513, 40.0], [179.052597, 81.0], [179.053894, 126.0], [179.055206, 127.0], [179.056503, 82.0], [179.0578, 39.0], [237.087906, 18.0], [237.089905, 23.0], [237.091797, 18.0], [335.051788, 26.0], [335.055115, 44.0], [335.058411, 51.0], [335.061707, 37.0], [335.065002, 20.0], [341.080597, 12.0], [341.084015, 20.0], [341.087311, 28.0], [341.090698, 27.0], [341.094086, 65.0], [341.097504, 229.0], [341.100891, 544.0], [341.104309, 886.0], [341.107605, 999.0], [341.110992, 694.0], [341.11441, 370.0], [341.117798, 111.0], [341.121185, 30.0], [341.124512, 13.0], [617.136902, 21.0], [617.145081, 49.0], [617.153381, 79.0], [617.161621, 86.0], [617.1698, 59.0], [617.177979, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 296.1992 Da; putative annotation: N/A; putative formula: C18H32O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:12336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326541", "EXTRACTSCAN": "5002", "SCANS": "5002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-2911200000-86878b03af88261854e9"}, "peaks": [[59.015598, 110.0], [59.025398, 69.0], [71.021103, 15.0], [73.027199, 31.0], [85.029602, 83.0], [87.046997, 101.0], [89.026299, 127.0], [97.066101, 71.0], [101.026299, 226.0], [111.009003, 114.0], [111.0186, 85.0], [113.0252, 76.0], [119.0345, 88.0], [153.089996, 145.0], [155.1091, 56.0], [160.041702, 91.0], [163.063004, 414.0], [181.070496, 999.0], [217.158005, 318.0], [277.186188, 60.0], [387.250702, 71.0], [397.281586, 72.0], [397.318207, 179.0], [419.13089, 74.0], [434.154602, 112.0], [441.317505, 38.0], [459.320404, 270.0], [477.349213, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 312.1087 Da; putative annotation: N/A; putative formula: C21H16N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326542", "EXTRACTSCAN": "5003", "SCANS": "5003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1609000000-7e86e0202ba9582e8347"}, "peaks": [[59.0158, 38.0], [71.014999, 45.0], [73.031601, 24.0], [89.0261, 162.0], [97.028198, 17.0], [101.025299, 101.0], [113.024902, 53.0], [119.036003, 92.0], [131.036499, 100.0], [143.035294, 57.0], [149.045105, 392.0], [161.045395, 167.0], [173.0439, 10.0], [179.056198, 177.0], [180.065002, 18.0], [191.057007, 114.0], [221.066299, 21.0], [223.063293, 18.0], [233.064102, 31.0], [293.076385, 20.0], [309.118988, 139.0], [310.125397, 96.0], [311.100586, 355.0], [312.10379, 11.0], [312.1138, 16.0], [339.139313, 36.0], [340.023102, 15.0], [341.109985, 999.0], [341.18631, 11.0], [342.112488, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 445.2163 Da; putative annotation: N/A; putative formula: C20H36N3O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326543", "EXTRACTSCAN": "5004", "SCANS": "5004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109000000-9f444f567d01422747ed"}, "peaks": [[89.025398, 11.0], [119.0327, 13.0], [161.0457, 16.0], [179.054504, 100.0], [341.109314, 999.0], [342.112488, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 251.9606 Da; putative annotation: N/A; putative formula: C8H4N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_17:scan:7428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326544", "EXTRACTSCAN": "5005", "SCANS": "5005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9361700000-89c46ab693b4422d91d9"}, "peaks": [[53.129902, 30.0], [54.576199, 30.0], [56.811798, 30.0], [59.759899, 29.0], [60.1059, 29.0], [61.686298, 29.0], [61.988998, 34.0], [62.660599, 31.0], [65.839996, 30.0], [67.003601, 29.0], [75.7799, 34.0], [77.551399, 30.0], [78.955597, 52.0], [78.958, 635.0], [96.968498, 218.0], [133.845093, 33.0], [134.046204, 78.0], [136.367203, 31.0], [136.560104, 30.0], [138.979004, 67.0], [156.678497, 30.0], [158.924606, 37.0], [166.082504, 31.0], [167.746002, 31.0], [171.005203, 97.0], [176.144608, 35.0], [211.000504, 240.0], [212.003494, 63.0], [227.248505, 90.0], [229.011703, 251.0], [230.015198, 90.0], [237.901093, 55.0], [260.909393, 52.0], [271.968903, 46.0], [276.522186, 36.0], [280.248413, 35.0], [315.914215, 58.0], [332.922913, 46.0], [333.925903, 77.0], [383.9953, 41.0], [445.952911, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Leu (delta mass: 35.9757 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:1220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326545", "EXTRACTSCAN": "5006", "SCANS": "5006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0970000000-ec25d21f34e48614f724"}, "peaks": [[89.137299, 24.0], [95.240097, 21.0], [96.416603, 26.0], [109.0186, 102.0], [112.078201, 30.0], [113.036903, 155.0], [118.832802, 32.0], [130.087708, 999.0], [140.071793, 108.0], [156.102798, 34.0], [166.085907, 102.0], [183.112396, 137.0], [210.076202, 200.0], [210.197906, 31.0], [227.103302, 894.0], [245.114304, 201.0], [245.136505, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 137.0554 Da; putative annotation: N/A; putative formula: CH7N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326546", "EXTRACTSCAN": "5007", "SCANS": "5007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-6900000000-140b8f71f3c43f42dd5b"}, "peaks": [[53.8344, 93.0], [53.941601, 80.0], [59.012501, 999.0], [59.782398, 92.0], [60.015701, 147.0], [71.012398, 438.0], [72.015602, 100.0], [72.991699, 135.0], [75.063301, 77.0], [80.580803, 80.0], [85.027901, 79.0], [87.054802, 131.0], [87.561699, 74.0], [89.023003, 760.0], [90.0261, 124.0], [91.797302, 98.0], [91.802299, 182.0], [101.023201, 385.0], [101.717697, 78.0], [102.026497, 125.0], [113.022903, 233.0], [119.033401, 207.0], [120.037003, 82.0], [123.0438, 551.0], [124.047096, 312.0], [135.043793, 423.0], [136.038605, 105.0], [136.047607, 430.0], [153.018204, 157.0], [153.054596, 821.0], [154.021606, 138.0], [154.058594, 600.0], [167.827499, 71.0], [195.029297, 136.0], [196.032593, 139.0], [218.464096, 77.0], [219.844101, 157.0], [256.053802, 112.0], [316.11261, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 320.9334 Da; putative annotation: N/A; putative formula: C7H3N3O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095323:UNIFAL_T_ESIn_b003:scan:698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326547", "EXTRACTSCAN": "5008", "SCANS": "5008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290200000-5b988c084779f54345a8"}, "peaks": [[116.0504, 37.0], [128.050705, 49.0], [130.065994, 51.0], [142.065796, 49.0], [152.995697, 45.0], [158.061005, 182.0], [160.841202, 37.0], [162.838104, 33.0], [171.065796, 24.0], [186.055298, 87.0], [193.035202, 20.0], [200.864105, 61.0], [202.861099, 42.0], [204.065796, 999.0], [205.069702, 110.0], [218.873306, 56.0], [220.869095, 28.0], [226.048904, 27.0], [236.091995, 273.0], [237.095001, 35.0], [262.024902, 79.0], [262.069214, 25.0], [264.020386, 32.0], [272.052399, 31.0], [286.990814, 19.0], [293.962585, 24.0], [294.051697, 25.0], [303.033691, 29.0], [321.205292, 28.0], [359.002106, 33.0], [401.049194, 20.0], [402.018311, 31.0], [403.032806, 24.0], [417.192413, 20.0], [419.016113, 23.0], [421.009186, 20.0], [431.122314, 54.0], [433.098511, 63.0], [445.078094, 44.0], [447.0578, 38.0], [449.202209, 21.0], [462.054108, 18.0], [463.147614, 43.0], [469.244812, 19.0], [489.098206, 24.0], [490.074097, 22.0], [491.07489, 20.0], [497.237213, 45.0], [519.22113, 24.0], [523.220215, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 162.0539 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_6_HILICneg:scan:11474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326548", "EXTRACTSCAN": "5009", "SCANS": "5009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-6905000000-a79ac9907d468c2eeb4a"}, "peaks": [[51.336201, 89.0], [56.0355, 95.0], [59.014099, 461.0], [71.013901, 126.0], [84.445297, 97.0], [88.040703, 118.0], [89.025002, 342.0], [101.023804, 216.0], [102.127602, 101.0], [108.021599, 107.0], [119.034897, 115.0], [145.099396, 151.0], [151.061401, 999.0], [185.094406, 129.0], [272.994385, 159.0], [312.997314, 212.0], [313.115509, 596.0], [313.240387, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 61.9996 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12850_NEG:scan:2813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326549", "EXTRACTSCAN": "5010", "SCANS": "5010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-dfb4efd7c3f2af983a01"}, "peaks": [[80.964897, 22.0], [89.197502, 11.0], [94.029999, 10.0], [106.065804, 16.0], [124.0075, 50.0], [134.061203, 95.0], [143.349396, 10.0], [150.056305, 12.0], [152.046005, 10.0], [155.001602, 12.0], [156.030701, 19.0], [156.066803, 17.0], [157.047607, 15.0], [162.056198, 999.0], [162.559692, 10.0], [165.074997, 10.0], [177.903595, 55.0], [179.920197, 12.0], [180.031799, 13.0], [180.066406, 19.0], [182.866104, 11.0], [194.045593, 77.0], [199.598297, 10.0], [206.045807, 105.0], [224.023499, 25.0], [224.057404, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 208.0326 Da; putative annotation: N/A; putative formula: C7H13O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_159NEG:scan:3267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326550", "EXTRACTSCAN": "5011", "SCANS": "5011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2091000000-3fa7e7776e15edf19d5e"}, "peaks": [[51.183601, 33.0], [65.412903, 34.0], [71.533997, 30.0], [79.957603, 55.0], [80.9655, 60.0], [89.710197, 31.0], [97.773697, 33.0], [98.911301, 34.0], [116.929001, 49.0], [212.003906, 999.0], [352.050903, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 23.0259 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:2036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326551", "EXTRACTSCAN": "5012", "SCANS": "5012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-7a69bb118a158d9e79d2"}, "peaks": [[54.040199, 10.0], [64.829399, 11.0], [71.030296, 10.0], [87.200203, 11.0], [98.0, 11.0], [110.6558, 11.0], [126.299301, 11.0], [146.366898, 11.0], [152.759903, 15.0], [159.309296, 10.0], [181.123505, 25.0], [202.078705, 999.0], [203.082306, 139.0], [207.1035, 20.0], [224.802795, 58.0], [224.918304, 18.0], [225.112503, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 214.0246 Da; putative annotation: N/A; putative formula: C5H11O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E43_NEG:scan:61", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326552", "EXTRACTSCAN": "5013", "SCANS": "5013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ml-7901000000-14a117b48007ecb99215"}, "peaks": [[53.5312, 200.0], [59.012501, 779.0], [67.383797, 203.0], [69.849403, 781.0], [71.012497, 982.0], [85.028099, 445.0], [89.023003, 423.0], [94.979301, 254.0], [96.781097, 278.0], [97.028297, 244.0], [99.007599, 279.0], [101.023102, 685.0], [104.703697, 233.0], [113.023003, 772.0], [119.033699, 295.0], [141.017807, 999.0], [159.028, 555.0], [161.044098, 948.0], [162.223206, 249.0], [177.038803, 382.0], [179.054993, 595.0], [186.761093, 237.0], [205.847595, 250.0], [258.555115, 288.0], [321.081512, 273.0], [341.110992, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 695.608 Da; putative annotation: N/A; putative formula: C43H77N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "874.664000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:7499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326553", "EXTRACTSCAN": "5014", "SCANS": "5014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9522201000-023df9145319d211b41f"}, "peaks": [[50.1213, 186.0], [52.755402, 194.0], [59.013802, 999.0], [65.044601, 187.0], [71.013802, 641.0], [75.230301, 236.0], [89.024597, 848.0], [101.024803, 619.0], [105.5457, 203.0], [113.0243, 270.0], [116.928596, 263.0], [119.035797, 459.0], [190.973801, 219.0], [253.216797, 294.0], [260.840515, 198.0], [277.169586, 189.0], [281.248596, 246.0], [331.615295, 190.0], [337.349091, 293.0], [356.244385, 403.0], [438.395508, 504.0], [491.470398, 239.0], [694.604675, 373.0], [723.510681, 225.0], [874.653015, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 266.1362 Da; putative annotation: N/A; putative formula: C11H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326554", "EXTRACTSCAN": "5015", "SCANS": "5015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-0916000000-921606ff483940d0d9e5"}, "peaks": [[108.021698, 411.0], [109.029503, 165.0], [151.040207, 12.0], [152.011505, 608.0], [153.019394, 203.0], [163.040207, 11.0], [202.078796, 206.0], [202.095901, 34.0], [202.100693, 23.0], [202.107605, 14.0], [315.072296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 162.1255 Da; putative annotation: N/A; putative formula: C9H14N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_33LM_BESC-351-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run96:scan:3726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326555", "EXTRACTSCAN": "5016", "SCANS": "5016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-4903000000-d1aee99588a3aec2c057"}, "peaks": [[57.033798, 28.0], [58.005199, 13.0], [59.013199, 109.0], [71.013298, 193.0], [72.992599, 15.0], [73.0289, 25.0], [83.013397, 23.0], [85.029198, 287.0], [87.008598, 35.0], [89.024101, 172.0], [95.014, 15.0], [99.008499, 18.0], [101.0243, 156.0], [113.024399, 160.0], [115.003601, 196.0], [119.027199, 10.0], [119.034897, 104.0], [127.003403, 69.0], [129.019104, 12.0], [131.035004, 37.0], [143.035004, 24.0], [157.013901, 12.0], [159.029205, 10.0], [161.045395, 112.0], [175.024704, 999.0], [179.055893, 53.0], [277.129395, 22.0], [289.056885, 40.0], [337.036591, 16.0], [337.078094, 374.0], [337.149689, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 104.0473 Da; putative annotation: Erythritol; LC-tDDA; CE20; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326556", "EXTRACTSCAN": "5017", "SCANS": "5017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mc9-9520000000-8e9179954991fe0cb7d9"}, "peaks": [[55.017502, 37.0], [57.0331, 29.0], [58.004601, 59.0], [59.012402, 972.0], [59.014999, 13.0], [59.015499, 32.0], [61.9869, 369.0], [70.513702, 18.0], [71.012398, 790.0], [72.0159, 39.0], [72.991501, 108.0], [73.028099, 117.0], [73.646103, 19.0], [75.007401, 215.0], [75.122101, 22.0], [76.458199, 20.0], [83.012497, 70.0], [85.028099, 183.0], [87.007301, 59.0], [89.023003, 901.0], [90.026604, 34.0], [92.173698, 24.0], [92.178802, 61.0], [95.012398, 42.0], [99.007301, 71.0], [101.023102, 667.0], [102.026497, 28.0], [112.984398, 227.0], [113.023102, 355.0], [119.033699, 303.0], [121.0494, 508.0], [129.304199, 23.0], [129.974594, 98.0], [131.033096, 32.0], [143.034103, 61.0], [159.028305, 52.0], [161.044601, 227.0], [179.055405, 161.0], [221.066498, 42.0], [233.6521, 23.0], [258.684601, 27.0], [283.103699, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 344.1626 Da; putative annotation: (-)-Secoisolariciresinol; putative formula: C20H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B9:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326557", "EXTRACTSCAN": "5018", "SCANS": "5018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9806010000-8d9ecb3210c27dfe0fc2"}, "peaks": [[54.274799, 51.0], [59.0131, 427.0], [63.575901, 60.0], [65.622597, 51.0], [65.636902, 59.0], [71.013199, 380.0], [85.028801, 153.0], [89.024002, 342.0], [95.013603, 64.0], [97.703499, 52.0], [99.678398, 58.0], [101.0243, 284.0], [101.589897, 85.0], [103.747902, 63.0], [113.024101, 125.0], [119.035301, 75.0], [123.045601, 84.0], [137.275696, 61.0], [153.055496, 122.0], [165.055695, 218.0], [169.182297, 60.0], [179.072098, 77.0], [181.051102, 193.0], [197.045105, 82.0], [208.777802, 58.0], [212.944901, 59.0], [343.156189, 79.0], [346.1409, 89.0], [361.165497, 999.0], [523.217224, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 428.1697 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C20H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096952_n:scan:853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326558", "EXTRACTSCAN": "5019", "SCANS": "5019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pwi-7910000000-e416a88ffb83fc7cc35a"}, "peaks": [[52.161701, 78.0], [55.383701, 90.0], [56.239799, 82.0], [59.012402, 999.0], [71.012398, 469.0], [73.028, 104.0], [85.027901, 189.0], [87.007202, 200.0], [89.022903, 626.0], [99.007401, 208.0], [101.023003, 570.0], [103.039001, 141.0], [112.984299, 265.0], [113.023399, 235.0], [115.038902, 134.0], [119.0336, 148.0], [125.023201, 131.0], [130.588898, 108.0], [141.054398, 154.0], [145.049301, 128.0], [151.111694, 161.0], [161.095596, 107.0], [163.060898, 300.0], [166.062897, 298.0], [177.128601, 288.0], [181.085907, 567.0], [197.8871, 114.0], [205.072098, 159.0], [239.128204, 280.0], [269.017792, 393.0], [301.459503, 103.0], [573.384277, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 102.0318 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326559", "EXTRACTSCAN": "5020", "SCANS": "5020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-9230000000-93ebe03c0bbbaad1067a"}, "peaks": [[59.012501, 999.0], [70.400299, 161.0], [71.012497, 511.0], [71.719398, 67.0], [79.956299, 121.0], [80.963997, 174.0], [85.028198, 144.0], [89.023201, 343.0], [96.959099, 70.0], [101.023201, 225.0], [113.023003, 133.0], [113.0364, 71.0], [119.033699, 135.0], [136.039001, 67.0], [166.049805, 70.0], [192.838104, 67.0], [281.036194, 129.0], [281.088409, 848.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 84.9776 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326560", "EXTRACTSCAN": "5021", "SCANS": "5021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-8736c2db26a36d544669"}, "peaks": [[59.013599, 92.0], [61.9883, 42.0], [71.013901, 55.0], [72.989304, 15.0], [72.992996, 192.0], [73.029404, 29.0], [85.029404, 52.0], [89.024399, 134.0], [101.0243, 69.0], [101.980797, 13.0], [103.003601, 144.0], [113.024399, 273.0], [129.019394, 37.0], [131.035004, 102.0], [133.014404, 41.0], [143.991104, 56.0], [149.045593, 14.0], [157.014099, 27.0], [157.970306, 20.0], [163.025299, 31.0], [175.024002, 47.0], [189.293701, 11.0], [193.035294, 999.0], [217.991592, 14.0], [278.012299, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Glu-Cys (delta mass: 474.2999 Da; putative annotation: N/A; putative formula: C22H38N10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326561", "EXTRACTSCAN": "5022", "SCANS": "5022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-0970000200-0a132559ecb990445d51"}, "peaks": [[63.771599, 10.0], [80.777397, 11.0], [86.023598, 53.0], [102.984299, 15.0], [104.144402, 13.0], [112.947098, 11.0], [116.738701, 10.0], [120.011398, 230.0], [127.086304, 39.0], [128.034302, 742.0], [153.065994, 46.0], [160.207794, 11.0], [171.076706, 358.0], [196.024704, 13.0], [213.033401, 15.0], [215.0672, 54.0], [231.044693, 110.0], [249.055099, 999.0], [279.927307, 10.0], [476.427887, 11.0], [545.520081, 12.0], [594.309692, 26.0], [718.903625, 12.0], [723.35437, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381224-01!4-[2-[[4-[[2-[(2-acetamido-3-methylbutanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]propanoylamino]-3,7-dihydroxy-6-methylheptanoic acid (delta mass: 659.4085 Da; putative annotation: N/A; putative formula: C43H53N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1317.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_RE4_01_3174:scan:246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326562", "EXTRACTSCAN": "5023", "SCANS": "5023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0242009000-ee5e0b647c9123f9b8e1"}, "peaks": [[112.041496, 24.0], [140.070099, 13.0], [157.129807, 11.0], [183.149094, 92.0], [185.129501, 164.0], [201.160095, 14.0], [225.159805, 76.0], [227.140396, 385.0], [228.141006, 13.0], [229.152893, 36.0], [269.149811, 14.0], [287.161896, 121.0], [288.164886, 24.0], [299.055695, 21.0], [300.230499, 11.0], [328.223785, 43.0], [370.234894, 276.0], [371.236694, 35.0], [578.396973, 13.0], [580.373474, 21.0], [640.39093, 45.0], [658.40271, 999.0], [659.405884, 217.0], [660.404785, 34.0], [753.218872, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Jaceoside (delta mass: 984.2492 Da; putative annotation: N/A; putative formula: C68H36N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1475.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E5_RE5_01_2994:scan:237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326563", "EXTRACTSCAN": "5024", "SCANS": "5024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0002900000-93dfad66adc991728887"}, "peaks": [[298.015289, 34.0], [313.036591, 246.0], [314.040497, 36.0], [315.054993, 23.0], [327.052002, 32.0], [328.058685, 43.0], [329.067413, 38.0], [330.071808, 23.0], [476.095215, 97.0], [491.121704, 999.0], [492.123993, 212.0], [493.123993, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chamaechromone (delta mass: 542.1161 Da; putative annotation: N/A; putative formula: C30H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1083.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_RG2_01_3184:scan:303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326564", "EXTRACTSCAN": "5025", "SCANS": "5025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0002090000-610eeaba8e424e19c29f"}, "peaks": [[125.025299, 43.0], [342.036804, 27.0], [343.0448, 273.0], [344.053406, 24.0], [415.076904, 17.0], [541.114624, 999.0], [542.113586, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_C12_n:scan:20", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326565", "EXTRACTSCAN": "5026", "SCANS": "5026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290000000-66ccfe9083b4e37956ac"}, "peaks": [[72.007599, 34.0], [122.035896, 19.0], [123.043701, 15.0], [134.036102, 56.0], [135.044006, 45.0], [149.059494, 25.0], [150.054901, 36.0], [193.049805, 153.0], [210.076599, 999.0], [217.035004, 27.0], [232.058701, 82.0], [278.064697, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 154.9954 Da; putative annotation: N/A; putative formula: C6H6NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep1:scan:611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326566", "EXTRACTSCAN": "5027", "SCANS": "5027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0092000000-547ed0d0497b475a9d4d"}, "peaks": [[70.244598, 11.0], [81.962502, 12.0], [85.281898, 11.0], [89.175903, 13.0], [152.306503, 11.0], [170.206497, 12.0], [202.078796, 999.0], [202.0961, 19.0], [203.082306, 128.0], [203.810593, 13.0], [223.097198, 12.0], [251.092102, 13.0], [295.082611, 24.0], [313.093201, 41.0], [339.071991, 28.0], [357.043213, 13.0], [357.055389, 12.0], [357.082886, 131.0], [357.120697, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 101.7641 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.873000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F4:scan:64", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326567", "EXTRACTSCAN": "5028", "SCANS": "5028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-6901000000-f4d94181ff078f8640c4"}, "peaks": [[50.800701, 19.0], [57.033798, 68.0], [59.013199, 355.0], [71.013298, 294.0], [83.739799, 29.0], [89.0242, 660.0], [97.829201, 23.0], [101.0243, 999.0], [113.024498, 183.0], [119.034897, 223.0], [131.035202, 49.0], [133.473495, 34.0], [142.975403, 30.0], [143.0354, 91.0], [151.493698, 27.0], [161.045502, 85.0], [179.056396, 214.0], [180.469406, 26.0], [221.069107, 27.0], [341.108612, 284.0], [367.879791, 33.0], [383.118011, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCG-208508 CollisionEnergy:205060 (delta mass: 482.1052 Da; putative annotation: N/A; putative formula: C15H23N4O12P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run239:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326568", "EXTRACTSCAN": "5029", "SCANS": "5029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-0386900000-d416f6904904e213735d"}, "peaks": [[107.014, 16.0], [109.029503, 13.0], [121.029701, 16.0], [125.024101, 25.0], [151.003693, 129.0], [163.003693, 29.0], [165.018997, 11.0], [175.003296, 20.0], [178.998596, 57.0], [193.014099, 61.0], [215.034607, 11.0], [226.026993, 14.0], [227.035202, 25.0], [243.0298, 82.0], [245.0457, 13.0], [254.0224, 34.0], [255.029907, 271.0], [271.024811, 590.0], [272.032898, 16.0], [299.019806, 15.0], [300.027405, 624.0], [301.0354, 143.0], [319.045685, 20.0], [463.088287, 999.0], [481.098694, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Thr (delta mass: 180.0631 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL45:scan:2093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326569", "EXTRACTSCAN": "5030", "SCANS": "5030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0950000000-bab2d9c01def03d8d77b"}, "peaks": [[74.025002, 44.0], [130.087006, 76.0], [139.0867, 12.0], [143.118896, 240.0], [169.0979, 83.0], [169.133804, 12.0], [187.108795, 999.0], [231.1353, 875.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Asn (delta mass: 166.9987 Da; putative annotation: N/A; putative formula: C3H6NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:2306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326570", "EXTRACTSCAN": "5031", "SCANS": "5031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0290000000-13838296403c6a4e05a7"}, "peaks": [[70.031097, 19.0], [93.047798, 12.0], [96.008003, 22.0], [113.035301, 16.0], [114.019302, 64.0], [128.035202, 99.0], [129.102798, 185.0], [130.087006, 13.0], [131.044998, 23.0], [143.119293, 13.0], [155.1185, 40.0], [169.102493, 13.0], [184.063202, 10.0], [200.139999, 35.0], [205.065903, 11.0], [213.095901, 11.0], [226.1185, 715.0], [230.115601, 11.0], [244.129303, 999.0], [247.164597, 16.0], [259.157288, 18.0], [291.151215, 17.0], [381.170685, 15.0], [411.122589, 43.0], [411.187714, 96.0], [411.226013, 20.0], [411.255096, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 64.016 Da; putative annotation: N/A; putative formula: C2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104LM_SKWA-24-3-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run122:scan:2306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326571", "EXTRACTSCAN": "5032", "SCANS": "5032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0500190000-c23c96dedff4785f4c75"}, "peaks": [[83.050201, 49.0], [109.029602, 31.0], [111.045197, 54.0], [121.029602, 353.0], [123.045197, 60.0], [137.024506, 99.0], [155.035004, 109.0], [173.045593, 14.0], [202.078796, 30.0], [405.118988, 72.0], [421.114014, 13.0], [487.327393, 70.0], [505.338013, 23.0], [527.155212, 999.0], [545.165405, 13.0], [545.239319, 15.0], [545.296021, 30.0], [547.348389, 104.0], [573.160889, 27.0], [591.283691, 19.0], [591.3396, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 406.1264 Da; putative annotation: N/A; putative formula: C20H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_H:scan:707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326572", "EXTRACTSCAN": "5033", "SCANS": "5033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03n9-4930000000-87d40280f50a21818c5a"}, "peaks": [[57.0336, 47.0], [59.013, 106.0], [71.013199, 63.0], [72.992401, 17.0], [73.0289, 15.0], [75.008102, 256.0], [83.013298, 23.0], [85.028999, 479.0], [87.008301, 25.0], [89.024002, 15.0], [95.013496, 143.0], [99.008499, 87.0], [103.003502, 59.0], [111.008499, 11.0], [113.024399, 999.0], [114.027802, 22.0], [115.003899, 19.0], [116.011398, 13.0], [117.019402, 40.0], [121.029503, 927.0], [122.0327, 27.0], [129.019302, 41.0], [130.998398, 12.0], [157.014206, 21.0], [175.024796, 321.0], [192.066696, 10.0], [242.012894, 16.0], [256.065186, 25.0], [265.071106, 37.0], [283.082306, 838.0], [284.085602, 53.0], [297.061707, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 270.0739 Da; putative annotation: N/A; putative formula: C12H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_P:scan:518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326573", "EXTRACTSCAN": "5034", "SCANS": "5034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2090000000-20c981baf4f89ac2c65c"}, "peaks": [[79.9571, 119.0], [80.964897, 164.0], [132.045502, 32.0], [144.045502, 13.0], [188.036102, 13.0], [212.002396, 999.0], [213.005096, 39.0], [247.027802, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 202.1206 Da; putative annotation: N/A; putative formula: C10H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326574", "EXTRACTSCAN": "5035", "SCANS": "5035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-5950000000-d408e91652f2a4d75525"}, "peaks": [[57.033798, 30.0], [59.013199, 154.0], [71.013298, 119.0], [72.9925, 31.0], [75.008202, 75.0], [79.956902, 26.0], [85.029099, 505.0], [87.008202, 35.0], [89.024002, 25.0], [95.013603, 179.0], [96.9599, 54.0], [99.008598, 127.0], [103.0037, 66.0], [113.024498, 940.0], [114.027901, 21.0], [115.003799, 37.0], [117.019501, 39.0], [124.007401, 138.0], [129.019501, 34.0], [139.1129, 416.0], [140.116501, 25.0], [141.001801, 104.0], [157.014099, 11.0], [157.123505, 10.0], [175.024796, 225.0], [175.039398, 10.0], [176.071793, 24.0], [192.033707, 12.0], [193.0354, 10.0], [201.113403, 999.0], [202.116806, 44.0], [240.033707, 32.0], [248.059799, 55.0], [298.075989, 50.0], [376.142914, 75.0], [377.143494, 91.0], [377.218689, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380984-01_C33H34N4O6_ (delta mass: 582.2439 Da; putative annotation: N/A; putative formula: C36H38O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1163.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8268:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326575", "EXTRACTSCAN": "5036", "SCANS": "5036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0005090000-f930dbf782373ebb116d"}, "peaks": [[180.080399, 21.0], [194.097107, 28.0], [209.1091, 12.0], [221.109207, 18.0], [223.123505, 32.0], [290.071808, 13.0], [305.09491, 15.0], [318.125, 112.0], [323.140686, 30.0], [332.10379, 439.0], [333.109314, 28.0], [347.127899, 186.0], [348.131287, 25.0], [563.22998, 49.0], [581.241882, 999.0], [582.244873, 204.0], [583.250671, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00168892-03_C30H38O17_beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-6-[[6-deoxy-3-O-[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]-alpha-L-mannopyranosyl]oxy]-1a,1b,2,5a,6,6a-hexahydro-1a-(hydroxymethyl)oxireno[4,5]cyclopenta[1,2-c]pyran-2-yl (delta mass: 482.15 Da; putative annotation: N/A; putative formula: C29H28N2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_GE11_01_8234:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326576", "EXTRACTSCAN": "5037", "SCANS": "5037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0900005000-3e12e4b5e7395f520e5e"}, "peaks": [[82.507599, 18.0], [85.0289, 18.0], [92.993301, 15.0], [113.021301, 16.0], [123.046303, 14.0], [127.037201, 11.0], [133.029907, 64.0], [134.038696, 12.0], [135.041107, 66.0], [136.0271, 10.0], [137.022598, 20.0], [148.048492, 13.0], [151.037094, 40.0], [153.014999, 16.0], [153.053101, 11.0], [161.022598, 999.0], [162.026901, 15.0], [162.9991, 32.0], [163.041199, 44.0], [176.0401, 11.0], [179.036102, 89.0], [203.050003, 24.0], [221.047394, 15.0], [227.006607, 11.0], [227.084503, 12.0], [300.028595, 12.0], [301.070404, 15.0], [307.079987, 22.0], [311.292114, 15.0], [320.75769, 18.0], [322.830902, 13.0], [479.116791, 17.0], [485.175201, 10.0], [487.183014, 15.0], [639.203186, 33.0], [640.205383, 20.0], [653.184998, 13.0], [669.151917, 56.0], [669.205383, 604.0], [670.20697, 88.0], [671.206604, 26.0], [673.965271, 11.0], [701.240906, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-U - 40.0 eV (delta mass: 159.0538 Da; putative annotation: N/A; putative formula: C7H13NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_D_FrNEG:scan:2521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326577", "EXTRACTSCAN": "5038", "SCANS": "5038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6900000000-ad45a01d823b9533a9ee"}, "peaks": [[61.9874, 53.0], [61.987701, 107.0], [61.9879, 165.0], [61.988098, 162.0], [61.9884, 102.0], [61.988602, 46.0], [69.008499, 85.0], [69.008698, 182.0], [69.009003, 286.0], [69.0093, 298.0], [69.009598, 196.0], [69.009804, 97.0], [79.956703, 55.0], [79.957001, 90.0], [79.957298, 101.0], [79.957703, 70.0], [83.0243, 96.0], [83.024696, 174.0], [83.025002, 240.0], [83.025398, 200.0], [83.025703, 119.0], [83.0261, 44.0], [96.019302, 61.0], [96.019798, 117.0], [96.020203, 171.0], [96.020699, 154.0], [96.021103, 95.0], [96.959503, 51.0], [96.9599, 76.0], [96.960403, 70.0], [96.9608, 43.0], [114.055298, 54.0], [114.055901, 75.0], [114.056503, 61.0], [122.023201, 39.0], [138.029007, 112.0], [138.0298, 233.0], [138.030502, 362.0], [138.031296, 363.0], [138.032104, 234.0], [138.032898, 111.0], [181.032898, 93.0], [181.034103, 332.0], [181.035202, 661.0], [181.036407, 999.0], [181.037506, 956.0], [181.038696, 607.0], [181.039795, 283.0], [181.041, 82.0], [183.012497, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:4044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326578", "EXTRACTSCAN": "5039", "SCANS": "5039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0900000000-2cf351964f797a073e87"}, "peaks": [[87.0084, 28.0], [89.024101, 29.0], [109.029404, 74.0], [125.024399, 125.0], [127.0401, 181.0], [143.035095, 24.0], [153.019501, 151.0], [171.029907, 999.0], [189.040497, 815.0], [189.058502, 14.0], [271.043304, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 186.0291 Da; putative annotation: N/A; putative formula: C7H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:8243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326579", "EXTRACTSCAN": "5040", "SCANS": "5040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2359100000-2fe8ef9e788fb8d213e3"}, "peaks": [[59.013199, 28.0], [71.013298, 23.0], [83.049896, 181.0], [89.0242, 48.0], [109.029503, 59.0], [121.029503, 237.0], [122.032898, 15.0], [147.045197, 79.0], [179.071396, 82.0], [205.087006, 685.0], [206.090302, 84.0], [217.086807, 11.0], [327.123688, 999.0], [328.127106, 223.0], [329.129791, 14.0], [477.176392, 129.0], [478.179596, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 300.0267 Da; putative annotation: N/A; putative formula: C15H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_63LM_BESC-845-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run93:scan:3873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326580", "EXTRACTSCAN": "5041", "SCANS": "5041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-1961300000-f1a3b6aa29834157858d"}, "peaks": [[59.013199, 51.0], [71.013397, 66.0], [72.992599, 137.0], [73.029099, 12.0], [85.029099, 64.0], [89.024101, 59.0], [95.013603, 12.0], [101.024399, 49.0], [103.003799, 75.0], [105.215401, 10.0], [113.024399, 169.0], [129.019806, 27.0], [131.034698, 52.0], [133.014008, 23.0], [137.024307, 117.0], [151.003494, 107.0], [164.011398, 15.0], [165.017899, 11.0], [169.015198, 12.0], [175.024704, 70.0], [177.028702, 15.0], [178.998505, 308.0], [182.116806, 10.0], [193.014999, 98.0], [193.035202, 986.0], [223.059097, 13.0], [227.034698, 21.0], [231.029495, 52.0], [255.0298, 36.0], [270.995789, 17.0], [271.024811, 385.0], [299.019592, 999.0], [315.072388, 16.0], [317.03009, 334.0], [359.040985, 18.0], [477.047089, 12.0], [493.062012, 772.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 309.083 Da; putative annotation: N/A; putative formula: C11H15N7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326581", "EXTRACTSCAN": "5042", "SCANS": "5042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2090000000-48e3259ee503fd36f98a"}, "peaks": [[79.956703, 118.0], [80.964699, 144.0], [132.045807, 34.0], [135.044998, 15.0], [178.0513, 16.0], [212.002304, 999.0], [213.006393, 46.0], [213.999298, 14.0], [215.003006, 15.0], [249.089294, 16.0], [262.003693, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 592.5632 Da; putative annotation: N/A; putative formula: C39H76OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.619000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326582", "EXTRACTSCAN": "5043", "SCANS": "5043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9400000000-0dbb89f76064dae2c45e"}, "peaks": [[59.012798, 999.0], [60.016102, 44.0], [71.012802, 535.0], [72.016197, 40.0], [72.991997, 16.0], [73.352798, 14.0], [83.012901, 14.0], [85.028603, 18.0], [87.007896, 38.0], [88.039597, 16.0], [89.023499, 899.0], [90.026802, 64.0], [95.013, 15.0], [101.023598, 597.0], [102.026901, 63.0], [113.023697, 245.0], [114.027702, 12.0], [119.034401, 223.0], [120.037598, 11.0], [131.0345, 34.0], [143.034805, 41.0], [149.045303, 14.0], [161.045197, 18.0], [168.042603, 12.0], [179.056107, 15.0], [239.238297, 44.0], [240.241394, 15.0], [280.264801, 71.0], [281.286285, 44.0], [282.287415, 37.0], [305.246887, 15.0], [306.251709, 19.0], [308.258911, 15.0], [310.283691, 11.0], [327.289612, 15.0], [328.292694, 26.0], [352.322815, 43.0], [353.3255, 61.0], [563.559082, 10.0], [590.55249, 37.0], [591.555786, 245.0], [609.568909, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tyr-Val (delta mass: 280.1427 Da; putative annotation: N/A; putative formula: C9H17N10O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:16_b1t2_blank:scan:807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326583", "EXTRACTSCAN": "5044", "SCANS": "5044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0490000000-6028e192d08c44f1467d"}, "peaks": [[89.968102, 10.0], [107.049202, 95.0], [112.075897, 10.0], [115.0868, 67.0], [116.070801, 152.0], [119.049599, 19.0], [127.086899, 73.0], [173.092697, 70.0], [180.066299, 13.0], [198.5289, 11.0], [231.329498, 14.0], [235.145401, 27.0], [279.135315, 999.0], [302.679993, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-(nitromethyl)-1,3-dihydro-2H-indol-2-one (delta mass: 119.0664 Da; putative annotation: N/A; putative formula: C3H9N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326584", "EXTRACTSCAN": "5045", "SCANS": "5045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-1940000000-bf8fac948bb51820bc72"}, "peaks": [[59.0126, 12.0], [68.202698, 11.0], [73.933098, 11.0], [78.957397, 94.0], [80.963402, 41.0], [84.043999, 12.0], [87.007202, 41.0], [96.967796, 112.0], [102.054398, 131.0], [105.0177, 87.0], [116.033897, 55.0], [118.037804, 31.0], [124.005798, 50.0], [128.0336, 151.0], [132.028198, 47.0], [135.027405, 11.0], [138.977997, 20.0], [145.060593, 13.0], [146.044006, 999.0], [157.0345, 13.0], [167.079193, 12.0], [171.005096, 15.0], [194.944397, 11.0], [207.042603, 626.0], [210.999893, 58.0], [228.062698, 24.0], [229.0103, 141.0], [326.098114, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 372.1568 Da; putative annotation: N/A; putative formula: C15H25N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097039_n:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326585", "EXTRACTSCAN": "5046", "SCANS": "5046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9324000000-22e0c3a5ddb4fb63e358"}, "peaks": [[53.1978, 36.0], [56.552299, 30.0], [59.009701, 45.0], [59.012402, 721.0], [71.008698, 50.0], [71.012398, 570.0], [83.012398, 66.0], [83.048599, 82.0], [85.027802, 74.0], [85.775703, 43.0], [87.007202, 47.0], [89.022903, 999.0], [101.022903, 140.0], [112.9841, 159.0], [113.023003, 170.0], [119.033501, 61.0], [128.574295, 40.0], [149.044006, 104.0], [174.9543, 63.0], [183.670105, 41.0], [189.091095, 251.0], [190.062698, 55.0], [192.042496, 71.0], [195.066193, 58.0], [207.065598, 155.0], [219.066406, 55.0], [220.072998, 205.0], [227.417496, 43.0], [235.0979, 182.0], [295.134491, 202.0], [311.093414, 84.0], [326.117188, 156.0], [336.853485, 44.0], [341.140686, 84.0], [359.150391, 74.0], [371.149994, 811.0], [375.641998, 47.0], [475.197906, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 150.0171 Da; putative annotation: N/A; putative formula: C5H10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_26_HILICneg:scan:3007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326586", "EXTRACTSCAN": "5047", "SCANS": "5047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbl-0149000000-bde8fa6c79376945eff6"}, "peaks": [[45.050301, 65.0], [93.034798, 87.0], [112.5047, 78.0], [119.050903, 286.0], [121.030098, 73.0], [145.029999, 106.0], [149.024704, 82.0], [158.035095, 68.0], [245.047897, 73.0], [253.086395, 152.0], [265.087708, 389.0], [267.105804, 148.0], [279.104095, 153.0], [293.082001, 950.0], [295.095703, 77.0], [307.096405, 447.0], [325.108795, 224.0], [335.092712, 76.0], [337.072906, 891.0], [339.090515, 111.0], [351.087311, 999.0], [367.081787, 305.0], [369.096191, 360.0], [377.108398, 92.0], [379.079895, 144.0], [397.091888, 381.0], [421.092987, 219.0], [457.00589, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 25.9783 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326587", "EXTRACTSCAN": "5048", "SCANS": "5048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0900000000-c65f63c783bf77784d46"}, "peaks": [[93.033096, 67.0], [106.039703, 12.0], [107.024399, 16.0], [107.036301, 54.0], [108.0439, 31.0], [116.049301, 22.0], [118.028397, 999.0], [118.064697, 36.0], [120.043999, 19.0], [120.055199, 11.0], [131.036301, 27.0], [144.044205, 77.0], [146.059906, 765.0], [190.049896, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 561.1053 Da; putative annotation: N/A; putative formula: C24H23N3O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:8105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326588", "EXTRACTSCAN": "5049", "SCANS": "5049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3369100000-c584cdbe26fdc02c362a"}, "peaks": [[50.7449, 52.0], [52.501499, 60.0], [59.575199, 52.0], [62.282299, 61.0], [64.190598, 54.0], [65.607002, 56.0], [73.087097, 57.0], [82.194099, 72.0], [83.049698, 180.0], [83.640297, 70.0], [86.014603, 59.0], [91.912697, 229.0], [100.644897, 70.0], [120.973999, 60.0], [121.029404, 122.0], [126.039299, 51.0], [127.6595, 71.0], [128.392593, 59.0], [129.742599, 63.0], [133.789597, 61.0], [136.458694, 65.0], [145.170593, 61.0], [156.564697, 61.0], [190.557602, 60.0], [193.702698, 68.0], [205.086594, 510.0], [206.089798, 146.0], [226.558395, 84.0], [273.004303, 172.0], [274.01181, 560.0], [275.015106, 147.0], [285.975311, 84.0], [288.9151, 69.0], [300.999512, 109.0], [305.03009, 298.0], [306.033295, 111.0], [327.123688, 999.0], [328.126587, 406.0], [333.025208, 279.0], [334.027893, 104.0], [377.015594, 108.0], [398.042694, 68.0], [426.134796, 76.0], [440.889099, 81.0], [477.175995, 129.0], [628.242371, 77.0], [701.128723, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 504.1717 Da; putative annotation: N/A; putative formula: C20H24N8O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326589", "EXTRACTSCAN": "5050", "SCANS": "5050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9721010000-9882ca6af1cf3fddf5ba"}, "peaks": [[57.7435, 40.0], [58.173199, 37.0], [59.013199, 384.0], [68.128197, 49.0], [69.254898, 35.0], [70.740501, 37.0], [71.013298, 347.0], [73.028999, 62.0], [74.306801, 44.0], [75.008003, 53.0], [81.802002, 38.0], [85.029099, 51.0], [87.008598, 120.0], [87.636497, 37.0], [87.668404, 37.0], [89.024101, 999.0], [89.714203, 46.0], [91.793098, 41.0], [91.796402, 42.0], [91.913696, 41.0], [92.013802, 39.0], [101.0243, 463.0], [113.024399, 334.0], [117.726097, 41.0], [117.864799, 47.0], [118.051003, 50.0], [119.034897, 165.0], [128.187195, 43.0], [129.300598, 42.0], [131.035004, 86.0], [143.035004, 78.0], [149.045303, 55.0], [161.0457, 131.0], [162.565903, 50.0], [167.339294, 44.0], [173.045898, 44.0], [179.056, 485.0], [221.066406, 311.0], [248.900803, 49.0], [267.072113, 361.0], [300.998688, 85.0], [324.939087, 56.0], [341.109711, 203.0], [350.135498, 59.0], [463.685089, 48.0], [503.161987, 238.0], [562.569275, 53.0], [622.448486, 49.0], [679.984924, 55.0], [801.06311, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quercitrin (delta mass: 448.1013 Da; putative annotation: N/A; putative formula: C22H24O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:9522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326590", "EXTRACTSCAN": "5051", "SCANS": "5051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1109300000-10ae71a6d41a962634bb"}, "peaks": [[52.258099, 25.0], [52.661098, 25.0], [54.5546, 26.0], [55.5737, 26.0], [56.1777, 32.0], [57.249001, 30.0], [61.693501, 34.0], [62.838501, 27.0], [68.574501, 29.0], [73.655197, 33.0], [81.126503, 30.0], [87.6129, 30.0], [91.9133, 96.0], [119.696297, 39.0], [120.890404, 30.0], [130.707397, 33.0], [151.003693, 52.0], [178.998596, 69.0], [198.373703, 38.0], [267.222412, 31.0], [300.027313, 869.0], [301.034912, 999.0], [302.038605, 143.0], [328.026093, 33.0], [336.550598, 44.0], [339.417206, 37.0], [358.919006, 33.0], [447.092712, 772.0], [448.096893, 174.0], [502.353607, 40.0], [550.716187, 40.0], [574.568176, 35.0], [575.203003, 41.0], [597.742798, 35.0], [654.94928, 43.0], [828.012085, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl (4aR,4bR,10aR,12aS)-6,10-dihydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate (delta mass: 488.2302 Da; putative annotation: N/A; putative formula: C31H37OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E10_RE10_01_8496:scan:482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326591", "EXTRACTSCAN": "5052", "SCANS": "5052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0003900000-5a124e5b6ab2c4094f78"}, "peaks": [[171.029999, 34.0], [179.0672, 18.0], [183.031998, 14.0], [205.086395, 12.0], [223.067001, 13.0], [235.103806, 13.0], [245.118103, 62.0], [261.077301, 16.0], [271.1315, 23.0], [276.098907, 18.0], [293.148407, 16.0], [295.170593, 19.0], [311.129486, 27.0], [313.177795, 23.0], [319.133087, 15.0], [321.187286, 13.0], [322.993896, 12.0], [323.168213, 75.0], [324.138092, 21.0], [326.157196, 15.0], [334.155487, 32.0], [335.130798, 19.0], [339.160706, 65.0], [341.17691, 177.0], [343.147614, 14.0], [365.174805, 17.0], [367.155701, 172.0], [368.156799, 13.0], [373.134399, 15.0], [374.132202, 20.0], [383.152191, 16.0], [383.187988, 24.0], [385.164795, 18.0], [393.167786, 36.0], [399.186615, 44.0], [411.1427, 142.0], [411.180695, 52.0], [412.152313, 24.0], [417.194794, 30.0], [425.199188, 24.0], [443.172089, 202.0], [444.176086, 35.0], [455.168304, 159.0], [456.172791, 36.0], [459.204407, 26.0], [469.190796, 76.0], [485.331604, 77.0], [486.327209, 16.0], [487.196991, 999.0], [488.199493, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 170.0065 Da; putative annotation: N/A; putative formula: C3H6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M2-0803-NEG:scan:2066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326592", "EXTRACTSCAN": "5053", "SCANS": "5053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009000000-060fe3e5eeef00140307"}, "peaks": [[78.961403, 69.0], [96.973602, 35.0], [169.001801, 14.0], [282.044403, 39.0], [300.05899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 303.1074 Da; putative annotation: N/A; putative formula: C12H21N3O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:2235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326593", "EXTRACTSCAN": "5054", "SCANS": "5054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1095000000-ed3e796071af183d22c5"}, "peaks": [[78.960899, 121.0], [96.970001, 252.0], [138.981293, 36.0], [211.005005, 372.0], [224.032593, 135.0], [225.050507, 362.0], [229.013901, 999.0], [258.025085, 145.0], [284.099213, 152.0], [300.046112, 209.0], [302.015015, 681.0], [302.049896, 314.0], [302.09259, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 174.9957 Da; putative annotation: N/A; putative formula: C6HN5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S5-0803-NEG:scan:2049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326594", "EXTRACTSCAN": "5055", "SCANS": "5055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4490000000-250d7d6baad2749cc040"}, "peaks": [[78.959297, 99.0], [88.040298, 69.0], [96.968201, 381.0], [138.980606, 228.0], [174.039398, 305.0], [192.994507, 26.0], [211.005096, 108.0], [228.284103, 28.0], [229.010498, 999.0], [231.117401, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 172.0313 Da; putative annotation: N/A; putative formula: C14H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH5-0803-NEG:scan:2036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326595", "EXTRACTSCAN": "5056", "SCANS": "5056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6390000000-4b4ec5b8f445d61af97b"}, "peaks": [[78.959999, 140.0], [96.970299, 547.0], [138.981995, 251.0], [193.000305, 97.0], [229.012604, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sophoraflavonoloside (delta mass: 37.9549 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326596", "EXTRACTSCAN": "5057", "SCANS": "5057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0090001000-cc5cb774058050274f9d"}, "peaks": [[125.023102, 16.0], [151.002304, 14.0], [165.054703, 10.0], [178.997803, 29.0], [193.050293, 11.0], [209.029602, 10.0], [227.034897, 13.0], [255.0298, 40.0], [256.035797, 14.0], [257.046112, 18.0], [271.060608, 12.0], [283.024414, 23.0], [284.032806, 999.0], [285.039093, 750.0], [286.042389, 143.0], [287.045685, 22.0], [300.028198, 15.0], [307.140411, 29.0], [429.082703, 39.0], [430.087585, 13.0], [609.146973, 233.0], [610.14978, 126.0], [611.150818, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,4Z)-9-Oxooctadeca-2,4-dienoic acid (delta mass: 190.1189 Da; putative annotation: N/A; putative formula: C13H18O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:1008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326597", "EXTRACTSCAN": "5058", "SCANS": "5058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0890000000-2bb4a872361903b98696"}, "peaks": [[57.033001, 12.0], [59.012199, 25.0], [68.921097, 11.0], [113.095497, 318.0], [116.927299, 30.0], [125.096199, 66.0], [135.115707, 11.0], [139.111099, 30.0], [167.106201, 68.0], [171.102203, 260.0], [177.126297, 12.0], [179.106201, 54.0], [185.116898, 78.0], [187.095901, 33.0], [195.138702, 55.0], [249.223099, 72.0], [293.210907, 999.0], [293.239105, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 223.0236 Da; putative annotation: N/A; putative formula: CH5N9O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326598", "EXTRACTSCAN": "5059", "SCANS": "5059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8923000000-4bd522484efebcf448f8"}, "peaks": [[59.012402, 468.0], [60.015701, 50.0], [63.673302, 23.0], [64.306503, 23.0], [67.475601, 167.0], [67.479599, 45.0], [68.7099, 25.0], [71.012398, 313.0], [72.015701, 57.0], [74.307899, 23.0], [87.007401, 45.0], [89.023003, 999.0], [90.026299, 278.0], [98.6782, 25.0], [101.023003, 289.0], [102.026001, 96.0], [113.023003, 276.0], [114.026497, 154.0], [119.033501, 403.0], [120.036903, 124.0], [128.871597, 28.0], [131.033493, 39.0], [132.036697, 26.0], [143.033295, 138.0], [144.036896, 97.0], [148.9897, 163.0], [149.990906, 50.0], [161.044205, 108.0], [162.047699, 47.0], [179.055206, 333.0], [180.058502, 337.0], [203.000702, 105.0], [204.002197, 112.0], [213.901901, 24.0], [221.0112, 165.0], [222.013107, 208.0], [271.112396, 24.0], [288.791687, 24.0], [341.108002, 102.0], [342.111694, 794.0], [366.05661, 41.0], [381.859985, 27.0], [384.065887, 49.0], [384.259186, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Biotin (delta mass: 732.2652 Da; putative annotation: N/A; putative formula: C38H44N4O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_05:scan:2354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326599", "EXTRACTSCAN": "5060", "SCANS": "5060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-1190400000-87bd55fce1d2becb0ac9"}, "peaks": [[54.130901, 35.0], [59.067299, 11.0], [64.122902, 13.0], [74.0056, 17.0], [76.976402, 14.0], [84.173103, 15.0], [93.455704, 14.0], [96.938698, 60.0], [122.096497, 17.0], [129.408798, 14.0], [139.510498, 15.0], [152.725693, 13.0], [156.084396, 24.0], [166.086594, 80.0], [199.090698, 15.0], [200.074707, 100.0], [229.004395, 17.0], [243.055099, 36.0], [243.080704, 999.0], [243.117996, 20.0], [347.470612, 15.0], [487.169403, 595.0], [858.0578, 17.0], [913.053772, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 612.3701 Da; putative annotation: N/A; putative formula: C33H56O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326600", "EXTRACTSCAN": "5061", "SCANS": "5061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9701000000-4c7290ad25552eca374a"}, "peaks": [[57.033401, 87.0], [59.012798, 347.0], [59.209999, 24.0], [61.987301, 41.0], [70.2332, 24.0], [70.245697, 28.0], [71.012802, 528.0], [72.992104, 343.0], [73.028397, 67.0], [75.007698, 370.0], [77.229698, 28.0], [80.132896, 25.0], [80.151901, 27.0], [80.2481, 28.0], [82.5149, 30.0], [83.012901, 56.0], [85.028503, 525.0], [86.698898, 26.0], [87.007797, 146.0], [89.023201, 122.0], [91.609299, 26.0], [95.012703, 121.0], [99.007797, 207.0], [101.023102, 92.0], [103.002602, 160.0], [111.376404, 26.0], [112.984497, 105.0], [113.018997, 49.0], [113.023499, 999.0], [114.468399, 26.0], [115.002602, 96.0], [117.018204, 50.0], [129.018402, 41.0], [129.185501, 25.0], [131.033997, 82.0], [133.013596, 29.0], [148.295197, 25.0], [157.013504, 76.0], [161.333405, 24.0], [175.024399, 198.0], [193.035004, 450.0], [212.610703, 33.0], [289.056, 31.0], [319.693512, 27.0], [351.057098, 430.0], [442.219086, 28.0], [443.008392, 28.0], [570.359985, 27.0], [729.837891, 25.0], [805.403992, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180544-02![(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 62.9956 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:6250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326601", "EXTRACTSCAN": "5062", "SCANS": "5062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900005000-c391307a004495f8959a"}, "peaks": [[85.7957, 28.0], [113.023499, 53.0], [133.029099, 51.0], [135.044006, 70.0], [148.746704, 69.0], [149.306107, 30.0], [161.023804, 999.0], [173.530396, 52.0], [173.549194, 116.0], [179.033997, 47.0], [208.422699, 25.0], [244.496597, 30.0], [307.979889, 33.0], [396.863007, 25.0], [461.167603, 102.0], [623.20282, 825.0], [623.310303, 31.0], [624.205627, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 136.041 Da; putative annotation: N/A; putative formula: C3H9N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-1d-2_IR002__370:scan:411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326602", "EXTRACTSCAN": "5063", "SCANS": "5063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0940000000-565d04834afa0158981b"}, "peaks": [[65.038002, 17.0], [91.017197, 161.0], [93.033096, 17.0], [109.027802, 427.0], [109.773804, 11.0], [121.027702, 261.0], [123.007103, 22.0], [123.043098, 13.0], [125.838402, 11.0], [126.511398, 10.0], [133.028503, 17.0], [135.007202, 623.0], [135.043503, 999.0], [142.253494, 11.0], [149.022903, 135.0], [149.717804, 11.0], [153.017899, 70.0], [163.001907, 68.0], [170.755905, 10.0], [215.094101, 12.0], [227.070404, 23.0], [243.065399, 611.0], [253.0513, 12.0], [256.036591, 38.0], [266.246399, 11.0], [271.060394, 511.0], [271.228302, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-methoxybenzaldehyde (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C3:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326603", "EXTRACTSCAN": "5064", "SCANS": "5064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-7aaa310d39afc86f6288"}, "peaks": [[54.4286, 38.0], [57.990601, 33.0], [58.5275, 26.0], [59.013199, 42.0], [59.512901, 31.0], [66.7556, 32.0], [75.008003, 35.0], [78.145798, 31.0], [78.9067, 37.0], [90.351402, 35.0], [91.153099, 36.0], [92.9599, 36.0], [123.045097, 37.0], [136.016495, 999.0], [137.024704, 47.0], [150.031998, 54.0], [151.040207, 233.0], [151.077301, 66.0], [165.019104, 46.0], [165.055298, 69.0], [180.007095, 115.0], [180.043304, 109.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"7-hydroxy-3-(4-hydroxyphenyl)-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6 -tetrahydropyran-2-yl)]chromen-4-one CollisionEnergy:102040\"\" (delta mass: 416.1078 Da; putative annotation: N/A; putative formula: C27H17N2OP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_RC11_01_3169:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326604", "EXTRACTSCAN": "5065", "SCANS": "5065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0090600000-b3a5126c351d5ba9a9b3"}, "peaks": [[117.0326, 22.0], [195.0271, 14.0], [265.046814, 21.0], [267.065796, 658.0], [277.051392, 77.0], [295.062012, 832.0], [296.065002, 18.0], [307.059387, 31.0], [325.073303, 52.0], [415.104492, 999.0], [416.105713, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4E)-2,6-Dihydroxy-2-(2-hydroxy-4-methylphenyl)-6-methylhept-4-en-3-one (delta mass: 264.133 Da; putative annotation: N/A; putative formula: C11H24N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E11_GE11_01_3050:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326605", "EXTRACTSCAN": "5066", "SCANS": "5066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290000000-dcaef6086da4a6a2747f"}, "peaks": [[107.049103, 43.0], [111.041702, 21.0], [135.044495, 23.0], [144.882706, 21.0], [145.064102, 56.0], [149.053207, 74.0], [151.042404, 34.0], [151.077393, 18.0], [162.031403, 22.0], [162.070404, 29.0], [175.072006, 24.0], [189.052307, 13.0], [201.093201, 22.0], [203.108307, 32.0], [210.063293, 26.0], [215.107101, 22.0], [220.101593, 12.0], [221.114304, 42.0], [235.242599, 15.0], [245.115997, 27.0], [248.104095, 42.0], [263.127991, 999.0], [263.183289, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 57.7983 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.834000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326606", "EXTRACTSCAN": "5067", "SCANS": "5067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9400000000-c89b33dd024eb63050a0"}, "peaks": [[53.924, 14.0], [59.012501, 209.0], [66.403801, 13.0], [71.012604, 111.0], [72.991699, 228.0], [73.028198, 77.0], [74.322998, 15.0], [85.028198, 115.0], [87.007103, 18.0], [89.023102, 101.0], [92.921799, 12.0], [92.926697, 999.0], [95.012604, 38.0], [101.023102, 83.0], [103.002403, 117.0], [108.900902, 18.0], [113.023201, 254.0], [117.395401, 15.0], [129.718094, 15.0], [131.033905, 67.0], [133.013397, 38.0], [138.317505, 15.0], [157.013504, 29.0], [176.898407, 130.0], [193.034698, 273.0], [213.087402, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 133.0529 Da; putative annotation: N/A; putative formula: C8H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ha:scan:353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326607", "EXTRACTSCAN": "5068", "SCANS": "5068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-023a-6901000000-5a88ed4797fe7ebd2809"}, "peaks": [[57.033901, 54.0], [59.013199, 227.0], [71.013397, 104.0], [72.992599, 28.0], [73.029099, 13.0], [73.696602, 11.0], [75.008301, 207.0], [79.956902, 65.0], [85.029198, 547.0], [86.032898, 14.0], [87.008598, 112.0], [89.024101, 64.0], [90.886101, 11.0], [93.034599, 121.0], [95.013702, 158.0], [96.9599, 191.0], [99.008797, 164.0], [103.003403, 18.0], [112.985802, 16.0], [113.024597, 672.0], [114.027901, 19.0], [114.035301, 11.0], [115.003899, 21.0], [117.019302, 105.0], [123.032997, 15.0], [124.007698, 21.0], [129.019608, 59.0], [130.729599, 11.0], [131.071701, 48.0], [132.045593, 584.0], [133.048096, 13.0], [138.056198, 103.0], [157.014801, 20.0], [160.040298, 46.0], [163.040695, 17.0], [172.991394, 999.0], [173.995102, 13.0], [175.024704, 89.0], [188.986603, 84.0], [206.417099, 11.0], [207.685196, 12.0], [228.665298, 12.0], [229.008606, 18.0], [238.962997, 19.0], [239.998199, 57.0], [241.003494, 20.0], [262.236389, 11.0], [267.13559, 17.0], [308.078613, 154.0], [308.118286, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 366.0698 Da; putative annotation: N/A; putative formula: C15H14N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326608", "EXTRACTSCAN": "5069", "SCANS": "5069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-1920100000-21d9749a142d679b9964"}, "peaks": [[59.0135, 46.0], [71.013802, 103.0], [72.992897, 87.0], [75.008499, 21.0], [84.990601, 32.0], [85.029503, 146.0], [89.024399, 54.0], [92.063698, 20.0], [92.132599, 17.0], [95.013901, 46.0], [99.008797, 37.0], [101.024002, 17.0], [103.003799, 92.0], [112.985802, 81.0], [113.016403, 42.0], [113.024498, 953.0], [129.019897, 26.0], [131.034897, 74.0], [133.014206, 109.0], [135.195999, 17.0], [141.070496, 19.0], [153.017197, 36.0], [153.099594, 19.0], [154.996307, 219.0], [157.014206, 25.0], [158.036896, 102.0], [166.995102, 18.0], [169.066101, 36.0], [170.073502, 24.0], [173.060898, 122.0], [175.009094, 22.0], [175.024796, 611.0], [175.075897, 81.0], [184.053299, 24.0], [185.097, 132.0], [192.973297, 54.0], [193.017395, 34.0], [193.0354, 999.0], [199.077301, 23.0], [202.064301, 20.0], [215.017502, 280.0], [229.086594, 124.0], [235.045898, 29.0], [243.013107, 21.0], [297.074402, 466.0], [311.091309, 51.0], [399.108002, 20.0], [405.11911, 264.0], [427.1008, 179.0], [473.109589, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 416.1532 Da; putative annotation: N/A; putative formula: C21H20N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326609", "EXTRACTSCAN": "5070", "SCANS": "5070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-2c981e073d064c47e1bd"}, "peaks": [[70.029602, 12.0], [74.024597, 46.0], [84.045197, 12.0], [104.035301, 15.0], [116.035301, 117.0], [146.045898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 280.0903 Da; putative annotation: N/A; putative formula: C9H16N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326610", "EXTRACTSCAN": "5071", "SCANS": "5071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1912000000-99aa9f78b983ef99d290"}, "peaks": [[59.0135, 58.0], [71.013603, 41.0], [75.008598, 62.0], [85.029503, 130.0], [92.063599, 48.0], [95.013496, 50.0], [96.1082, 22.0], [99.008698, 83.0], [103.003601, 81.0], [112.985802, 62.0], [113.016197, 21.0], [113.024399, 999.0], [115.003502, 30.0], [117.019402, 25.0], [129.019302, 31.0], [132.916397, 22.0], [143.107697, 289.0], [175.024704, 485.0], [193.0354, 190.0], [211.094894, 225.0], [211.134598, 41.0], [279.160187, 79.0], [279.194092, 36.0], [319.140015, 504.0], [387.128113, 210.0], [415.990997, 21.0], [430.0849, 21.0], [455.229095, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 370.088 Da; putative annotation: N/A; putative formula: C12H24N2O5P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326611", "EXTRACTSCAN": "5072", "SCANS": "5072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-572f55de99f074eb985a"}, "peaks": [[58.722198, 22.0], [73.716797, 23.0], [79.957001, 36.0], [80.965103, 50.0], [104.490303, 24.0], [109.387703, 24.0], [212.002396, 999.0], [213.004395, 38.0], [213.999405, 39.0], [245.063599, 25.0], [294.962494, 34.0], [313.698486, 24.0], [357.54071, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 144.0787 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:26_st2a_1h:scan:3492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326612", "EXTRACTSCAN": "5073", "SCANS": "5073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9620000000-920c0c329078a90ae6a9"}, "peaks": [[55.025902, 13.0], [57.033501, 23.0], [59.012699, 999.0], [60.015999, 177.0], [61.938099, 15.0], [61.987099, 25.0], [71.0112, 30.0], [71.012703, 411.0], [72.016098, 77.0], [72.992104, 26.0], [73.028198, 14.0], [75.604103, 14.0], [83.012703, 19.0], [85.028397, 60.0], [86.0317, 19.0], [87.0075, 15.0], [89.023201, 365.0], [90.026604, 66.0], [92.708504, 15.0], [96.650398, 14.0], [97.056, 15.0], [101.0233, 200.0], [102.026398, 65.0], [113.023201, 140.0], [114.026703, 51.0], [116.049599, 163.0], [117.053001, 223.0], [117.608803, 15.0], [119.034103, 127.0], [120.037201, 61.0], [125.023003, 13.0], [134.036499, 17.0], [135.044006, 27.0], [141.817596, 14.0], [143.107697, 14.0], [144.036804, 17.0], [160.0392, 284.0], [161.043106, 286.0], [163.039307, 35.0], [195.179092, 14.0], [202.050293, 90.0], [203.053406, 177.0], [218.542099, 37.0], [224.256393, 15.0], [231.076599, 15.0], [233.064407, 26.0], [239.229202, 14.0], [262.071686, 32.0], [263.075592, 211.0], [323.09729, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 302.1733 Da; putative annotation: N/A; putative formula: C15H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:6409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326613", "EXTRACTSCAN": "5074", "SCANS": "5074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9722300000-1dbc5cafe7de3619e3b2"}, "peaks": [[53.316898, 204.0], [56.6269, 174.0], [56.866901, 194.0], [57.777199, 182.0], [59.012798, 528.0], [64.175903, 180.0], [71.012802, 518.0], [89.023201, 999.0], [91.908997, 185.0], [101.023399, 582.0], [101.098396, 209.0], [113.023201, 259.0], [117.636597, 204.0], [131.033707, 219.0], [135.004395, 180.0], [149.044403, 367.0], [154.953598, 208.0], [175.223602, 197.0], [179.055695, 353.0], [216.177902, 591.0], [218.883698, 207.0], [303.494507, 247.0], [303.513794, 327.0], [351.368591, 234.0], [385.397308, 193.0], [435.223206, 605.0], [437.144897, 272.0], [481.136414, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060135:scan:367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326614", "EXTRACTSCAN": "5075", "SCANS": "5075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-976ac5a5171407e4c2a1"}, "peaks": [[58.298599, 11.0], [58.300999, 12.0], [58.4118, 11.0], [58.418301, 13.0], [58.423401, 14.0], [58.430599, 11.0], [58.432301, 11.0], [58.435398, 15.0], [58.4403, 14.0], [58.442699, 13.0], [58.445999, 20.0], [58.448502, 19.0], [58.450199, 22.0], [58.468601, 13.0], [58.474602, 14.0], [69.202599, 11.0], [71.013802, 321.0], [75.334297, 11.0], [84.550598, 11.0], [84.622299, 12.0], [87.008598, 37.0], [90.377899, 11.0], [92.498901, 13.0], [96.333702, 11.0], [97.277496, 12.0], [99.045197, 20.0], [102.888603, 13.0], [103.518097, 13.0], [115.003502, 116.0], [121.469101, 12.0], [131.438705, 16.0], [131.457108, 20.0], [131.475403, 18.0], [131.485001, 27.0], [131.489502, 17.0], [131.494904, 21.0], [131.5009, 54.0], [131.510605, 23.0], [131.515701, 30.0], [131.520905, 20.0], [131.527298, 17.0], [131.539505, 22.0], [131.574799, 13.0], [131.586395, 13.0], [131.665695, 11.0], [132.537201, 11.0], [143.034607, 999.0], [143.040802, 26.0], [143.044205, 13.0], [145.399307, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 515.2311 Da; putative annotation: N/A; putative formula: C24H41N3O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_164NEG:scan:5608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326615", "EXTRACTSCAN": "5076", "SCANS": "5076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910010000-736b4e78a077efd0384d"}, "peaks": [[71.014, 37.0], [72.993301, 40.0], [73.0298, 18.0], [83.291603, 10.0], [85.029999, 380.0], [86.033302, 37.0], [89.024902, 14.0], [90.867401, 10.0], [95.014503, 114.0], [96.017899, 20.0], [101.025002, 16.0], [103.004402, 14.0], [106.5252, 11.0], [113.0252, 999.0], [114.028503, 138.0], [114.308197, 10.0], [131.035904, 44.0], [133.015198, 33.0], [134.025803, 120.0], [135.029007, 23.0], [157.015106, 15.0], [175.026199, 318.0], [176.029495, 66.0], [194.688904, 11.0], [251.5327, 10.0], [278.13739, 166.0], [279.140594, 171.0], [301.4086, 11.0], [396.161713, 11.0], [398.17981, 18.0], [458.127014, 10.0], [513.224976, 42.0], [514.226929, 184.0], [514.288574, 25.0], [603.113281, 11.0], [690.262329, 69.0], [690.325012, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 498.2332 Da; putative annotation: N/A; putative formula: C25H35N6OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF-99NEG:scan:5651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326616", "EXTRACTSCAN": "5077", "SCANS": "5077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-3911000000-9361093df1f84b15d4bd"}, "peaks": [[71.014198, 32.0], [72.993401, 26.0], [73.0298, 19.0], [85.0299, 387.0], [89.025002, 10.0], [95.014397, 129.0], [96.960602, 15.0], [99.0093, 13.0], [101.024902, 25.0], [113.025002, 999.0], [115.004204, 19.0], [131.035706, 51.0], [133.014999, 36.0], [157.015198, 20.0], [175.025894, 308.0], [278.136993, 239.0], [397.174713, 253.0], [497.228088, 137.0], [673.258484, 36.0], [673.322205, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 222.0736 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_10:scan:5084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326617", "EXTRACTSCAN": "5078", "SCANS": "5078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7904000000-5acc15bc17c4c86c2e05"}, "peaks": [[59.012798, 323.0], [71.012802, 311.0], [72.991898, 14.0], [73.028297, 14.0], [83.012604, 13.0], [85.028397, 51.0], [87.007698, 59.0], [88.778397, 10.0], [89.009697, 15.0], [89.0233, 856.0], [89.028099, 16.0], [89.040703, 13.0], [90.026604, 13.0], [95.012497, 12.0], [101.0233, 440.0], [102.026703, 10.0], [112.984703, 10.0], [113.0233, 239.0], [119.033897, 291.0], [125.023499, 29.0], [128.034302, 12.0], [131.033905, 51.0], [143.033905, 125.0], [145.060898, 22.0], [149.044403, 48.0], [157.049805, 11.0], [161.044495, 178.0], [179.055099, 499.0], [180.058701, 19.0], [193.070999, 63.0], [217.227402, 11.0], [355.018585, 12.0], [355.123901, 999.0], [356.127106, 80.0], [401.130493, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-3-(4-Hydroxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 235.0631 Da; putative annotation: N/A; putative formula: C15H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-27:scan:1417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326618", "EXTRACTSCAN": "5079", "SCANS": "5079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-424de74f5476e0df91e3"}, "peaks": [[59.59, 26.0], [149.060196, 18.0], [207.068497, 100.0], [208.072601, 12.0], [236.071304, 999.0], [237.074799, 138.0], [290.012085, 14.0], [292.006409, 155.0], [293.009705, 19.0], [335.994385, 27.0], [469.218597, 22.0], [470.225708, 15.0], [471.238403, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic acid_CID30_170918 (delta mass: 483.0721 Da; putative annotation: N/A; putative formula: C19H17N9OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "784.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326619", "EXTRACTSCAN": "5080", "SCANS": "5080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0597000000-2bf6c6ccabd5a27956f8"}, "peaks": [[89.039398, 31.0], [91.459, 33.0], [95.014, 36.0], [117.034599, 86.0], [119.050102, 34.0], [123.009003, 33.0], [125.024399, 32.0], [129.033997, 36.0], [132.022202, 44.0], [133.029007, 44.0], [145.029495, 178.0], [146.033997, 60.0], [147.044693, 68.0], [156.443695, 25.0], [157.029404, 57.0], [161.0242, 51.0], [163.040298, 70.0], [164.043594, 55.0], [172.016907, 24.0], [173.024002, 115.0], [174.029602, 35.0], [175.039795, 37.0], [185.024307, 76.0], [189.019699, 45.0], [191.035797, 43.0], [198.981796, 25.0], [200.011902, 45.0], [201.018906, 111.0], [202.023499, 40.0], [203.034698, 99.0], [226.998505, 31.0], [229.013504, 220.0], [230.016907, 53.0], [231.029602, 32.0], [245.009003, 82.0], [246.012405, 27.0], [249.041, 74.0], [257.009308, 90.0], [258.015503, 94.0], [269.448303, 29.0], [273.005005, 34.0], [275.019714, 425.0], [276.023499, 300.0], [283.997406, 62.0], [285.001404, 44.0], [299.990906, 53.0], [300.998596, 999.0], [302.002594, 720.0], [606.581116, 28.0], [698.489014, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 210.125 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326620", "EXTRACTSCAN": "5081", "SCANS": "5081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9240010000-f87c71573285ddb3258e"}, "peaks": [[57.034698, 17.0], [59.013901, 999.0], [67.050499, 10.0], [71.013901, 269.0], [73.029602, 99.0], [78.959198, 19.0], [83.013901, 37.0], [85.029503, 86.0], [87.009102, 15.0], [89.024498, 121.0], [91.460197, 29.0], [95.014198, 19.0], [99.009102, 15.0], [99.045303, 12.0], [99.926102, 23.0], [101.024498, 141.0], [103.040398, 14.0], [113.024498, 58.0], [116.928596, 67.0], [119.034798, 29.0], [121.050697, 80.0], [125.025002, 11.0], [161.045593, 47.0], [163.061905, 15.0], [179.056702, 19.0], [181.051804, 25.0], [187.0616, 12.0], [207.139404, 31.0], [209.118607, 61.0], [225.149796, 95.0], [227.1064, 16.0], [227.129196, 374.0], [251.129898, 11.0], [265.093109, 105.0], [269.140594, 23.0], [283.103699, 174.0], [287.152191, 26.0], [325.116486, 16.0], [517.234924, 17.0], [535.238586, 67.0], [553.250488, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326621", "EXTRACTSCAN": "5082", "SCANS": "5082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0403090000-91e0033bf96904da7039"}, "peaks": [[89.022301, 42.0], [89.023102, 54.0], [89.023903, 40.0], [101.023201, 44.0], [119.031898, 49.0], [119.033096, 77.0], [119.034401, 79.0], [119.035599, 51.0], [128.954193, 38.0], [128.955597, 119.0], [128.957001, 209.0], [128.958298, 282.0], [128.959702, 229.0], [128.961105, 135.0], [128.962494, 47.0], [161.044495, 48.0], [161.046402, 42.0], [179.050293, 77.0], [179.052597, 142.0], [179.054794, 199.0], [179.057098, 171.0], [179.059402, 103.0], [179.061707, 40.0], [312.907806, 43.0], [312.912994, 70.0], [312.918304, 86.0], [312.923492, 64.0], [312.928802, 36.0], [323.087097, 39.0], [323.09259, 69.0], [323.098114, 94.0], [323.103607, 76.0], [323.1091, 45.0], [341.090515, 37.0], [341.096497, 113.0], [341.102509, 192.0], [341.10849, 244.0], [341.11441, 187.0], [341.120392, 108.0], [341.126404, 37.0], [380.944702, 42.0], [380.951813, 37.0], [503.122894, 73.0], [503.133698, 265.0], [503.144409, 587.0], [503.15509, 936.0], [503.165802, 999.0], [503.176514, 669.0], [503.187195, 342.0], [503.197906, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:10498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326622", "EXTRACTSCAN": "5083", "SCANS": "5083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4349000000-46b428684ca843f4551b"}, "peaks": [[53.785702, 15.0], [67.431801, 16.0], [72.634003, 16.0], [78.227798, 14.0], [78.619102, 16.0], [83.050003, 336.0], [85.830002, 14.0], [87.5877, 16.0], [93.034401, 86.0], [95.570702, 18.0], [97.007202, 18.0], [97.477097, 16.0], [99.045197, 30.0], [109.029404, 25.0], [110.297798, 16.0], [118.0382, 17.0], [121.029602, 340.0], [122.032898, 29.0], [133.855194, 19.0], [169.014297, 19.0], [189.092102, 61.0], [199.808899, 18.0], [204.202301, 21.0], [205.086807, 519.0], [206.090805, 83.0], [217.087204, 28.0], [283.619598, 16.0], [311.128693, 999.0], [312.131805, 248.0], [325.472412, 19.0], [408.446991, 17.0], [445.355499, 22.0], [470.470093, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 61.7211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326623", "EXTRACTSCAN": "5084", "SCANS": "5084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3609000000-bebcc77ede485d72e300"}, "peaks": [[59.012402, 118.0], [60.015701, 12.0], [71.012398, 70.0], [72.0159, 16.0], [87.007401, 13.0], [89.022903, 208.0], [90.026299, 54.0], [101.023003, 67.0], [102.026299, 24.0], [113.0233, 54.0], [114.026604, 27.0], [119.033501, 102.0], [120.036903, 38.0], [121.028603, 13.0], [131.0336, 18.0], [132.037201, 10.0], [143.033997, 43.0], [144.037094, 27.0], [149.044403, 14.0], [161.0448, 59.0], [162.047806, 35.0], [179.055603, 256.0], [180.058594, 170.0], [181.059494, 35.0], [281.247894, 24.0], [341.108002, 203.0], [342.111206, 999.0], [343.11261, 265.0], [402.176086, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 325.8439 Da; putative annotation: N/A; putative formula: C10H-2O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000797:scan:2980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326624", "EXTRACTSCAN": "5085", "SCANS": "5085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-6439000000-7bd2412336a31fd76084"}, "peaks": [[59.012501, 640.0], [71.012497, 33.0], [89.022903, 153.0], [94.923798, 14.0], [101.023201, 44.0], [113.023499, 34.0], [116.9711, 13.0], [119.033798, 107.0], [143.034302, 17.0], [149.0448, 11.0], [152.994507, 12.0], [161.045105, 56.0], [177.091705, 40.0], [179.056, 260.0], [213.090302, 10.0], [213.100601, 13.0], [255.2323, 19.0], [279.232697, 136.0], [280.237915, 64.0], [281.249207, 88.0], [283.2659, 82.0], [284.267487, 83.0], [303.232605, 14.0], [307.264099, 48.0], [341.108887, 999.0], [363.092407, 92.0], [407.07901, 16.0], [423.114807, 20.0], [445.093597, 13.0], [445.369812, 22.0], [504.310089, 38.0], [504.401398, 18.0], [504.481995, 15.0], [505.052094, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 227.2529 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_31_10:scan:4301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326625", "EXTRACTSCAN": "5086", "SCANS": "5086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-5900000000-271f02671e184f417b39"}, "peaks": [[53.8946, 38.0], [59.012501, 356.0], [59.803501, 32.0], [64.275299, 32.0], [64.3451, 43.0], [67.137001, 351.0], [67.139, 69.0], [71.012398, 259.0], [73.766403, 33.0], [79.011703, 37.0], [87.211403, 38.0], [89.023102, 863.0], [98.023598, 60.0], [100.039101, 529.0], [101.023102, 316.0], [113.023399, 158.0], [119.033897, 206.0], [120.022003, 33.0], [124.281097, 30.0], [128.034302, 999.0], [131.034103, 77.0], [142.050003, 220.0], [143.033997, 80.0], [161.045105, 73.0], [163.578598, 34.0], [170.045303, 146.0], [179.055298, 507.0], [188.056198, 65.0], [221.066498, 199.0], [256.180695, 46.0], [307.329102, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 434.1418 Da; putative annotation: N/A; putative formula: C31H18N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1001:scan:1132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326626", "EXTRACTSCAN": "5087", "SCANS": "5087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0908000000-c8b0a9f51cf1137109c9"}, "peaks": [[108.021698, 248.0], [109.029602, 115.0], [151.040207, 10.0], [152.011597, 526.0], [153.019394, 166.0], [163.040207, 13.0], [165.019394, 12.0], [202.078796, 41.0], [315.071899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 360.0831 Da; putative annotation: N/A; putative formula: C12H25O6PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_16_HILICneg:scan:14270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326627", "EXTRACTSCAN": "5088", "SCANS": "5088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-6932120000-f66bfb420da1625fe79e"}, "peaks": [[50.6786, 97.0], [59.014198, 330.0], [65.689598, 92.0], [71.014198, 451.0], [73.029701, 371.0], [89.025002, 379.0], [97.0298, 220.0], [101.024803, 588.0], [113.0252, 394.0], [118.7528, 89.0], [119.035797, 174.0], [143.035004, 167.0], [161.045807, 999.0], [179.056595, 395.0], [220.475906, 88.0], [221.066605, 576.0], [243.0504, 205.0], [281.092499, 85.0], [341.110992, 287.0], [383.121704, 520.0], [425.129089, 233.0], [443.140991, 168.0], [469.458588, 92.0], [545.172424, 569.0], [587.189087, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 722.2069 Da; putative annotation: N/A; putative formula: C55H30S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326628", "EXTRACTSCAN": "5089", "SCANS": "5089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-7900000000-86b4c75d6110c3739447"}, "peaks": [[53.9496, 11.0], [58.1222, 11.0], [59.012501, 573.0], [67.448097, 10.0], [71.012497, 485.0], [73.028198, 82.0], [74.312897, 11.0], [83.012497, 22.0], [85.028198, 40.0], [87.007401, 74.0], [89.023102, 999.0], [95.012703, 24.0], [101.023102, 480.0], [107.033997, 20.0], [113.023201, 359.0], [113.030899, 25.0], [119.033798, 458.0], [125.023598, 74.0], [131.033905, 133.0], [143.033905, 183.0], [145.009705, 12.0], [149.044601, 52.0], [161.044693, 289.0], [179.055405, 868.0], [196.707397, 13.0], [221.066696, 176.0], [446.835693, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 475.366 Da; putative annotation: N/A; putative formula: C29H49NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "654.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E5:scan:1941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326629", "EXTRACTSCAN": "5090", "SCANS": "5090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9601000000-fc747078315b66cd94c1"}, "peaks": [[59.013199, 477.0], [71.013496, 325.0], [77.486298, 179.0], [79.015099, 199.0], [89.024498, 999.0], [89.427399, 204.0], [91.919601, 227.0], [101.025002, 225.0], [113.024696, 310.0], [119.0355, 398.0], [126.471497, 212.0], [129.089096, 206.0], [176.841003, 230.0], [179.057205, 425.0], [226.140503, 242.0], [331.807312, 223.0], [364.19989, 255.0], [654.489685, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 412.1709 Da; putative annotation: N/A; putative formula: C24H28O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:11395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326630", "EXTRACTSCAN": "5091", "SCANS": "5091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0194000000-6c77cf302409b3e5544b"}, "peaks": [[56.433201, 13.0], [59.013199, 18.0], [71.013397, 18.0], [83.049797, 125.0], [90.309402, 14.0], [93.961601, 13.0], [94.692703, 14.0], [100.684402, 13.0], [100.937202, 16.0], [103.320297, 15.0], [109.029503, 34.0], [117.050102, 14.0], [121.029503, 86.0], [125.024498, 22.0], [147.045303, 23.0], [179.070999, 25.0], [187.884399, 14.0], [190.784302, 15.0], [190.968994, 19.0], [193.911606, 14.0], [205.086807, 233.0], [206.090698, 23.0], [206.447205, 15.0], [223.132507, 80.0], [227.068893, 96.0], [227.127701, 21.0], [249.110504, 173.0], [250.1138, 34.0], [263.126099, 999.0], [264.129395, 151.0], [267.122986, 20.0], [285.490692, 17.0], [291.121307, 274.0], [292.125214, 26.0], [299.712891, 15.0], [299.933899, 17.0], [311.128601, 19.0], [327.123596, 568.0], [328.127502, 106.0], [349.105499, 234.0], [350.109497, 21.0], [366.895386, 19.0], [399.315002, 19.0], [426.633911, 16.0], [436.578888, 15.0], [543.300598, 17.0], [566.544312, 18.0], [633.295227, 18.0], [644.055176, 18.0], [734.62561, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 340.1144 Da; putative annotation: N/A; putative formula: C13H12N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:10465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326631", "EXTRACTSCAN": "5092", "SCANS": "5092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3369100000-6867ee286bd22de41aad"}, "peaks": [[50.495201, 17.0], [51.817299, 15.0], [55.616402, 18.0], [56.715199, 17.0], [58.943901, 19.0], [59.013199, 41.0], [63.875999, 17.0], [66.005798, 18.0], [66.713402, 18.0], [71.013199, 22.0], [83.049896, 174.0], [89.0242, 38.0], [91.912201, 48.0], [91.914902, 46.0], [95.050598, 25.0], [109.029503, 77.0], [112.985497, 29.0], [121.029701, 220.0], [147.045105, 75.0], [153.403793, 22.0], [161.060898, 29.0], [169.014206, 37.0], [179.071304, 89.0], [203.071503, 84.0], [205.086899, 819.0], [206.090607, 69.0], [210.024902, 23.0], [222.059799, 22.0], [234.534805, 24.0], [279.872589, 24.0], [300.997803, 45.0], [310.561615, 25.0], [324.175995, 23.0], [325.107788, 132.0], [327.123688, 999.0], [328.126892, 195.0], [413.999115, 25.0], [419.696289, 23.0], [477.175507, 143.0], [478.178711, 54.0], [485.123993, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 342.0944 Da; putative annotation: N/A; putative formula: C20H14N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:9745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326632", "EXTRACTSCAN": "5093", "SCANS": "5093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6954000000-4616734f04e5cebccdfc"}, "peaks": [[50.1287, 82.0], [56.408401, 77.0], [59.013302, 101.0], [64.094002, 95.0], [65.923203, 77.0], [69.903999, 82.0], [70.918297, 83.0], [71.270599, 87.0], [74.0895, 83.0], [76.629898, 85.0], [77.624298, 91.0], [78.131203, 80.0], [79.941803, 86.0], [83.049698, 157.0], [83.308998, 80.0], [85.036301, 102.0], [85.241402, 104.0], [86.0756, 79.0], [89.023804, 84.0], [91.9142, 101.0], [96.256401, 97.0], [102.504601, 99.0], [109.029198, 99.0], [116.5765, 82.0], [118.545601, 81.0], [120.847298, 80.0], [121.029503, 179.0], [135.045105, 202.0], [161.024399, 601.0], [169.014206, 274.0], [171.332703, 99.0], [179.034897, 948.0], [205.087097, 496.0], [221.045303, 379.0], [251.056107, 343.0], [281.065887, 492.0], [327.123505, 999.0], [328.127808, 134.0], [341.087494, 130.0], [426.772888, 108.0], [573.043213, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 257.0702 Da; putative annotation: N/A; putative formula: C15H7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_F_NEG:scan:2787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326633", "EXTRACTSCAN": "5094", "SCANS": "5094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7491300000-cf7efeb004af554f1929"}, "peaks": [[57.769901, 61.0], [59.014099, 918.0], [71.014198, 412.0], [83.014603, 62.0], [85.0299, 87.0], [89.024696, 493.0], [91.520798, 57.0], [101.024696, 359.0], [113.025002, 256.0], [119.0355, 208.0], [135.413803, 60.0], [186.057205, 306.0], [195.792206, 66.0], [214.052704, 424.0], [216.066299, 115.0], [228.068497, 137.0], [232.063599, 110.0], [256.062714, 952.0], [257.070709, 242.0], [258.077393, 410.0], [273.062592, 83.0], [274.074402, 157.0], [376.105408, 209.0], [386.127289, 57.0], [394.11261, 123.0], [436.125793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Thr (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S2_W1:scan:2465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326634", "EXTRACTSCAN": "5095", "SCANS": "5095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-0edece67d75961af37dc"}, "peaks": [[58.0285, 20.0], [74.024696, 281.0], [85.038101, 25.0], [87.055801, 157.0], [131.031204, 20.0], [131.046799, 999.0], [175.0728, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 88.0529 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_04:scan:674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326635", "EXTRACTSCAN": "5096", "SCANS": "5096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-9100000000-8f4a5b5ca0e0dcf7db41"}, "peaks": [[55.0196, 20.0], [59.014, 960.0], [71.013298, 350.0], [73.028801, 56.0], [78.918404, 12.0], [80.047897, 12.0], [80.917198, 413.0], [80.964897, 272.0], [83.013901, 36.0], [85.029602, 85.0], [87.009903, 25.0], [87.045303, 999.0], [89.024399, 258.0], [99.044098, 13.0], [101.024101, 13.0], [103.040298, 114.0], [107.052002, 54.0], [125.024597, 88.0], [127.039497, 59.0], [145.046097, 63.0], [147.048004, 24.0], [163.066803, 17.0], [169.066605, 34.0], [206.996399, 38.0], [250.997192, 42.0], [251.010498, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309056 Benzoic acid + 2O, O-Hex (delta mass: 219.1106 Da; putative annotation: N/A; putative formula: C9H17NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "534.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326636", "EXTRACTSCAN": "5097", "SCANS": "5097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0916000000-41ff55d019bcd73ecf47"}, "peaks": [[88.040398, 43.0], [108.021698, 318.0], [109.029503, 166.0], [146.082306, 54.0], [151.0401, 12.0], [152.011597, 561.0], [152.022705, 10.0], [153.019394, 234.0], [163.0401, 18.0], [165.019394, 12.0], [173.500198, 11.0], [202.078796, 85.0], [202.0961, 17.0], [202.100494, 11.0], [218.1035, 113.0], [315.072205, 999.0], [315.089508, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 866.3969 Da; putative annotation: N/A; putative formula: C40H66O18S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1041.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-B-CC:scan:7117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326637", "EXTRACTSCAN": "5098", "SCANS": "5098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-55c4827b4ff697624da8"}, "peaks": [[72.9916, 210.0], [85.028, 359.0], [86.7006, 20.0], [92.108299, 50.0], [95.012398, 118.0], [99.0075, 21.0], [101.0233, 19.0], [103.0019, 31.0], [105.017899, 284.0], [109.897903, 18.0], [113.023003, 999.0], [131.033798, 22.0], [134.260605, 19.0], [161.007996, 43.0], [175.023895, 280.0], [193.034302, 155.0], [289.38089, 18.0], [319.031189, 27.0], [471.104614, 23.0], [591.855774, 20.0], [865.393188, 31.0], [965.200317, 36.0], [1009.394775, 92.0], [1041.427612, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chromone-3-carboxylic acid (delta mass: 89.9972 Da; putative annotation: N/A; putative formula: C3H-2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep3:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326638", "EXTRACTSCAN": "5099", "SCANS": "5099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1790000000-fa1b04d538eea2e6e434"}, "peaks": [[69.665398, 34.0], [90.923698, 12.0], [90.933701, 39.0], [91.931503, 207.0], [96.874702, 11.0], [109.942299, 57.0], [130.087494, 35.0], [178.873993, 11.0], [187.004898, 47.0], [189.020996, 999.0], [189.029907, 15.0], [190.874207, 10.0], [205.0159, 64.0], [207.031601, 236.0], [212.8797, 15.0], [214.927002, 27.0], [221.0672, 125.0], [233.010895, 243.0], [235.026398, 173.0], [251.0215, 455.0], [279.109192, 92.0], [279.123596, 20.0], [279.136597, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 39.032 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326639", "EXTRACTSCAN": "5100", "SCANS": "5100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-696828d2d6b83f67d051"}, "peaks": [[64.946098, 13.0], [67.704002, 11.0], [82.4767, 10.0], [94.930901, 11.0], [104.953796, 23.0], [112.0401, 14.0], [130.087494, 14.0], [130.460495, 10.0], [150.915802, 71.0], [152.975494, 12.0], [155.162003, 12.0], [158.443893, 12.0], [168.9263, 33.0], [179.118393, 12.0], [194.904907, 34.0], [197.130402, 68.0], [202.078705, 999.0], [203.082199, 134.0], [212.916901, 81.0], [213.903198, 10.0], [223.109207, 28.0], [241.071503, 11.0], [241.119003, 96.0], [241.145706, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-chloro-5-fluoro-1H-indole-2-carboxylate (delta mass: 16.1687 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_MOCK_36HRS_2_Lipid_002_NEG_23Nov16_Precious_HSS-T3_A924:scan:2417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326640", "EXTRACTSCAN": "5101", "SCANS": "5101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190000000-7c59a6ede0a4688da71f"}, "peaks": [[110.280403, 11.0], [171.222504, 20.0], [181.253693, 16.0], [182.298798, 24.0], [184.187302, 57.0], [197.974594, 52.0], [200.347595, 22.0], [212.178299, 11.0], [214.098602, 46.0], [215.130997, 47.0], [224.185699, 61.0], [225.111298, 173.0], [226.014297, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-diphosphate (delta mass: 97.9769 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:3187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326641", "EXTRACTSCAN": "5102", "SCANS": "5102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0211900000-948e3fb4224486d63019"}, "peaks": [[78.959198, 79.0], [96.969498, 33.0], [111.019501, 67.0], [128.035202, 18.0], [158.924805, 140.0], [174.979401, 28.0], [176.934799, 13.0], [192.989105, 40.0], [211.003693, 30.0], [254.953995, 13.0], [272.954895, 51.0], [290.965607, 136.0], [305.018585, 70.0], [384.98111, 68.0], [397.942413, 31.0], [402.993591, 999.0], [440.928192, 11.0], [466.226196, 29.0], [500.885986, 11.0], [500.914795, 15.0], [500.966309, 12.0], [501.162811, 39.0], [501.241486, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Gly-Val (delta mass: 30.0109 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:1430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326642", "EXTRACTSCAN": "5103", "SCANS": "5103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0790000000-bc7a03679984067b4951"}, "peaks": [[116.071404, 378.0], [125.065697, 43.0], [127.090202, 58.0], [129.103302, 578.0], [139.087906, 45.0], [141.103394, 30.0], [155.084702, 239.0], [160.037903, 16.0], [188.034393, 105.0], [228.174606, 712.0], [234.084793, 59.0], [256.043304, 20.0], [272.163086, 999.0], [302.166809, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 620.5976 Da; putative annotation: N/A; putative formula: C38H76N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.654000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_D_1_NEG_C18:scan:11537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326643", "EXTRACTSCAN": "5104", "SCANS": "5104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9501001000-e6cc69567b905c6e498d"}, "peaks": [[59.013599, 999.0], [59.393902, 45.0], [59.545399, 42.0], [60.016998, 85.0], [71.013603, 446.0], [72.880501, 51.0], [78.958702, 258.0], [85.029198, 65.0], [89.0242, 719.0], [89.6269, 46.0], [101.0243, 384.0], [113.0242, 226.0], [119.034798, 399.0], [133.339096, 43.0], [143.034897, 43.0], [147.725998, 43.0], [168.042694, 167.0], [178.286896, 217.0], [179.0578, 77.0], [239.238693, 60.0], [240.504105, 46.0], [280.264404, 97.0], [309.3172, 91.0], [310.320801, 70.0], [334.929993, 52.0], [365.030212, 58.0], [380.353485, 56.0], [509.913788, 52.0], [528.367676, 49.0], [619.590515, 220.0], [637.598694, 93.0], [677.909729, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 429.2357 Da; putative annotation: N/A; putative formula: C26H31N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:3795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326644", "EXTRACTSCAN": "5105", "SCANS": "5105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072i-9500020000-10f2bfca4cdcf5279d57"}, "peaks": [[56.067799, 55.0], [57.033798, 126.0], [58.005299, 69.0], [59.010399, 77.0], [59.013199, 999.0], [71.013397, 880.0], [72.992798, 50.0], [73.029198, 82.0], [84.8694, 50.0], [85.029297, 339.0], [87.008598, 235.0], [87.2631, 42.0], [89.024101, 436.0], [90.532799, 49.0], [99.008904, 160.0], [101.024498, 221.0], [111.008499, 84.0], [113.0243, 239.0], [117.758102, 45.0], [119.035004, 93.0], [129.019394, 933.0], [131.034897, 57.0], [159.0298, 110.0], [161.045807, 95.0], [177.040894, 244.0], [250.2957, 52.0], [275.089203, 58.0], [315.358704, 53.0], [402.214203, 55.0], [428.427612, 56.0], [529.367676, 54.0], [564.266785, 924.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 252.8704 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.895000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326645", "EXTRACTSCAN": "5106", "SCANS": "5106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9500000000-bd8b201e4cd215349f7d"}, "peaks": [[55.0182, 32.0], [58.005299, 46.0], [59.010101, 33.0], [59.013199, 999.0], [59.0163, 20.0], [60.016399, 23.0], [71.013298, 648.0], [72.016701, 30.0], [72.992699, 74.0], [73.028999, 24.0], [83.013496, 28.0], [85.029099, 110.0], [87.0084, 40.0], [89.024101, 492.0], [89.203003, 15.0], [90.027496, 20.0], [92.041397, 28.0], [95.013702, 21.0], [98.007103, 22.0], [99.9254, 17.0], [101.021797, 319.0], [102.024803, 28.0], [102.077003, 16.0], [103.917297, 30.0], [108.985497, 15.0], [113.0159, 157.0], [119.019699, 182.0], [122.878601, 52.0], [124.876503, 22.0], [125.858101, 57.0], [127.854897, 109.0], [128.863297, 17.0], [131.020401, 15.0], [139.989807, 17.0], [140.998199, 23.0], [142.8629, 52.0], [143.021805, 23.0], [143.851593, 25.0], [144.859207, 107.0], [148.896805, 93.0], [150.894196, 19.0], [157.850906, 97.0], [159.847702, 173.0], [171.934296, 24.0], [178.9095, 15.0], [179.044907, 45.0], [185.866302, 35.0], [267.945404, 32.0], [303.92099, 35.0], [305.917908, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CI-1029 (delta mass: 357.1362 Da; putative annotation: N/A; putative formula: C23H19NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.373000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE45:scan:4081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326646", "EXTRACTSCAN": "5107", "SCANS": "5107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1090300000-30a5a3e9502f701e97a6"}, "peaks": [[59.967098, 21.0], [66.518402, 12.0], [66.545197, 13.0], [71.967102, 70.0], [74.009697, 13.0], [77.0952, 12.0], [79.391502, 13.0], [82.653198, 15.0], [91.104797, 15.0], [95.519897, 13.0], [99.573402, 16.0], [110.708603, 15.0], [121.138702, 15.0], [203.089905, 225.0], [207.536499, 16.0], [207.545807, 82.0], [209.100494, 29.0], [219.084702, 57.0], [221.1008, 30.0], [231.085403, 39.0], [240.131805, 16.0], [249.095306, 999.0], [278.081909, 21.0], [288.222595, 14.0], [291.106293, 19.0], [305.109314, 158.0], [482.236786, 541.0], [488.128387, 17.0], [643.635498, 16.0], [736.698975, 15.0], [766.580078, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 123.0422 Da; putative annotation: N/A; putative formula: C5H5N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF12-11152018-1:scan:347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326647", "EXTRACTSCAN": "5108", "SCANS": "5108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3555290000-139558f1759abdf0fe3f"}, "peaks": [[62.172901, 43.0], [78.032997, 43.0], [78.959801, 116.0], [80.818298, 43.0], [84.5886, 43.0], [93.321602, 43.0], [93.629997, 43.0], [96.973198, 116.0], [124.038902, 43.0], [134.043594, 145.0], [135.017899, 43.0], [136.965302, 43.0], [137.324097, 43.0], [138.009796, 43.0], [139.940308, 43.0], [158.925201, 188.0], [174.981201, 145.0], [211.005096, 72.0], [217.357803, 43.0], [230.888199, 43.0], [242.946701, 43.0], [249.677399, 43.0], [254.953598, 43.0], [260.957306, 43.0], [272.964386, 145.0], [273.972809, 43.0], [274.632202, 43.0], [276.004791, 43.0], [279.583496, 43.0], [290.948914, 43.0], [298.895599, 43.0], [310.812286, 43.0], [319.417511, 43.0], [322.502991, 43.0], [323.002594, 43.0], [328.043091, 145.0], [329.033295, 43.0], [329.963501, 43.0], [330.332886, 43.0], [335.947296, 43.0], [336.933807, 43.0], [338.495514, 43.0], [339.753815, 43.0], [346.064209, 116.0], [348.094513, 43.0], [408.010406, 116.0], [426.020996, 188.0], [540.059387, 999.0], [541.057129, 217.0], [663.072876, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 483.3913 Da; putative annotation: N/A; putative formula: C25H45N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.447000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097157_n:scan:2318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326648", "EXTRACTSCAN": "5109", "SCANS": "5109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q39-9412001000-355bc39d71b79a8d7ce0"}, "peaks": [[52.7258, 167.0], [59.012402, 999.0], [60.1157, 145.0], [69.3078, 194.0], [69.4758, 159.0], [71.012398, 910.0], [82.582397, 170.0], [89.022797, 901.0], [98.8722, 198.0], [101.023003, 776.0], [113.023201, 278.0], [119.0336, 615.0], [179.054703, 354.0], [224.441696, 196.0], [281.287415, 235.0], [286.576294, 197.0], [297.012512, 202.0], [358.18161, 212.0], [370.488403, 204.0], [382.334686, 507.0], [388.910309, 208.0], [516.415771, 267.0], [624.833313, 222.0], [653.422791, 203.0], [660.657593, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 218.0785 Da; putative annotation: N/A; putative formula: C9H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:9011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326649", "EXTRACTSCAN": "5110", "SCANS": "5110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9203000000-45c0bfb975ea3bf8f9c0"}, "peaks": [[51.502499, 83.0], [51.6366, 86.0], [59.012501, 999.0], [70.376801, 243.0], [71.012497, 554.0], [79.955803, 181.0], [83.012703, 121.0], [85.028198, 124.0], [87.007599, 213.0], [89.023003, 377.0], [96.778999, 114.0], [96.9589, 830.0], [97.028397, 108.0], [101.023201, 441.0], [104.827301, 95.0], [113.023003, 158.0], [116.777901, 90.0], [119.034103, 154.0], [125.023102, 114.0], [161.044006, 135.0], [172.211594, 85.0], [235.081894, 250.0], [397.1362, 767.0], [397.225403, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Gly-Ile (delta mass: 67.9866 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:6168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326650", "EXTRACTSCAN": "5111", "SCANS": "5111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0519000000-6740724b5124565a1d05"}, "peaks": [[126.091599, 36.0], [129.102402, 49.0], [130.088501, 153.0], [139.087494, 13.0], [141.101303, 51.0], [143.120697, 180.0], [148.910904, 39.0], [162.835098, 41.0], [166.233994, 55.0], [169.101395, 140.0], [256.198486, 258.0], [300.193787, 999.0], [322.184296, 116.0], [368.197388, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 210.1261 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326651", "EXTRACTSCAN": "5112", "SCANS": "5112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9310000000-4f21e44e9ea893c5c0a3"}, "peaks": [[57.038502, 37.0], [59.0154, 999.0], [59.0373, 104.0], [71.014503, 379.0], [79.056602, 100.0], [83.014297, 56.0], [85.031403, 125.0], [89.025101, 372.0], [101.024902, 174.0], [101.034203, 25.0], [101.051399, 37.0], [113.025703, 164.0], [119.034698, 74.0], [147.113098, 232.0], [192.105896, 34.0], [209.116699, 455.0], [389.163513, 73.0], [389.178101, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 46.0048 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P6_D1-D12_NEG:scan:641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326652", "EXTRACTSCAN": "5113", "SCANS": "5113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-db9449df7fe65c83dcf5"}, "peaks": [[50.033501, 29.0], [65.821999, 35.0], [65.990303, 34.0], [66.343399, 41.0], [66.815498, 39.0], [69.908203, 35.0], [73.164597, 31.0], [74.322701, 32.0], [93.034401, 125.0], [108.021103, 763.0], [109.025002, 92.0], [109.0289, 999.0], [121.0289, 301.0], [134.622101, 32.0], [137.024597, 667.0], [137.4953, 30.0], [138.232697, 31.0], [150.327103, 34.0], [173.519302, 64.0], [175.161407, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 240.0399 Da; putative annotation: N/A; putative formula: C7H13O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T2-1-E216_IR002_352:scan:3035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326653", "EXTRACTSCAN": "5114", "SCANS": "5114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9500000000-b64af34b6e6bfd6d1023"}, "peaks": [[53.280201, 23.0], [56.365398, 26.0], [58.004299, 36.0], [58.240799, 23.0], [59.012199, 999.0], [71.012199, 577.0], [73.027802, 39.0], [83.636002, 27.0], [85.028, 61.0], [85.533203, 29.0], [87.007401, 45.0], [89.022797, 690.0], [94.806999, 27.0], [100.054001, 33.0], [101.022797, 367.0], [113.022797, 359.0], [119.033401, 193.0], [119.169998, 26.0], [134.464706, 29.0], [143.0336, 172.0], [161.044098, 66.0], [179.054794, 489.0], [257.041809, 51.0], [320.204407, 34.0], [419.095703, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 240.0923 Da; putative annotation: N/A; putative formula: C13H13N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-1-E218_IR002__147:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326654", "EXTRACTSCAN": "5115", "SCANS": "5115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-683defd8e70475279a75"}, "peaks": [[59.012199, 11.0], [61.986698, 14.0], [71.0121, 18.0], [73.027603, 10.0], [85.027702, 10.0], [101.022598, 10.0], [107.0485, 28.0], [116.926498, 14.0], [117.927002, 16.0], [119.0485, 17.0], [134.035995, 80.0], [135.043503, 999.0], [147.043396, 65.0], [161.044403, 12.0], [165.054199, 229.0], [297.096893, 95.0], [327.10611, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 478.3669 Da; putative annotation: N/A; putative formula: C30H54S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:5513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326655", "EXTRACTSCAN": "5116", "SCANS": "5116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9518501000-77ec351053287012a2f1"}, "peaks": [[59.0107, 18.0], [59.013901, 772.0], [71.013901, 351.0], [78.959198, 92.0], [85.029701, 40.0], [89.024399, 595.0], [101.024498, 275.0], [113.024399, 221.0], [119.035004, 249.0], [140.440094, 24.0], [143.035507, 34.0], [147.088394, 26.0], [152.996094, 100.0], [161.046799, 35.0], [179.056396, 94.0], [253.218399, 139.0], [267.198303, 137.0], [317.286499, 30.0], [329.285614, 114.0], [333.28009, 83.0], [341.284485, 41.0], [359.252289, 27.0], [359.295288, 999.0], [359.352692, 42.0], [377.306, 108.0], [378.314087, 47.0], [379.335205, 55.0], [389.340302, 43.0], [397.345093, 110.0], [413.343597, 35.0], [414.342102, 36.0], [415.353088, 140.0], [432.353394, 53.0], [433.368713, 369.0], [459.343109, 30.0], [477.357208, 389.0], [657.416199, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 38.7732 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.845000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC68:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326656", "EXTRACTSCAN": "5117", "SCANS": "5117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1920000000-2ecb8328b8eab44a84d7"}, "peaks": [[53.806801, 14.0], [59.012299, 76.0], [67.6595, 13.0], [71.012299, 80.0], [72.718697, 16.0], [72.991402, 25.0], [73.027702, 17.0], [75.007202, 87.0], [76.537598, 14.0], [79.9561, 17.0], [85.027802, 20.0], [89.022903, 104.0], [91.038803, 26.0], [91.903603, 21.0], [91.9086, 16.0], [100.039001, 30.0], [101.022697, 58.0], [112.984001, 37.0], [115.919296, 65.0], [124.889, 16.0], [125.872299, 16.0], [160.840897, 574.0], [160.909805, 18.0], [162.838501, 27.0], [162.901703, 224.0], [174.9207, 98.0], [181.070908, 999.0], [181.087006, 32.0], [182.074493, 126.0], [183.075394, 72.0], [184.949707, 97.0], [219.026794, 22.0], [219.045303, 357.0], [219.844696, 143.0], [219.891602, 74.0], [220.081696, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 158.044 Da; putative annotation: N/A; putative formula: C4H6N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G12_125:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326657", "EXTRACTSCAN": "5118", "SCANS": "5118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-6905000000-562f7a81cc1752d4d713"}, "peaks": [[59.013, 306.0], [60.501499, 12.0], [67.200302, 13.0], [71.013199, 213.0], [71.024399, 51.0], [71.526497, 14.0], [83.392998, 16.0], [85.029099, 31.0], [85.522301, 14.0], [89.023903, 351.0], [89.029198, 22.0], [97.003899, 316.0], [97.009499, 27.0], [101.0242, 137.0], [113.024002, 91.0], [114.030701, 207.0], [119.034698, 176.0], [131.035202, 34.0], [140.010498, 36.0], [143.034805, 32.0], [144.291, 18.0], [157.023697, 31.0], [157.036606, 654.0], [161.0457, 49.0], [162.216995, 20.0], [163.060898, 24.0], [174.036407, 16.0], [179.055893, 205.0], [181.072205, 87.0], [343.12439, 999.0], [343.167114, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 328.1308 Da; putative annotation: N/A; putative formula: C19H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097155_n:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326658", "EXTRACTSCAN": "5119", "SCANS": "5119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9158010000-8af1a519e0df03f4eaee"}, "peaks": [[50.5755, 47.0], [51.135799, 61.0], [59.012402, 795.0], [59.015202, 107.0], [69.033096, 247.0], [71.012398, 531.0], [78.584602, 54.0], [79.181999, 53.0], [85.028198, 129.0], [89.023003, 588.0], [95.048798, 157.0], [101.022598, 140.0], [113.023003, 115.0], [119.033501, 78.0], [213.055801, 164.0], [215.071198, 158.0], [257.081299, 676.0], [269.018585, 125.0], [281.045807, 83.0], [284.031891, 108.0], [295.062592, 86.0], [299.057312, 249.0], [309.114594, 214.0], [310.68689, 71.0], [312.063507, 87.0], [325.071594, 132.0], [327.123596, 999.0], [342.075195, 182.0], [345.134888, 94.0], [357.0979, 942.0], [434.082092, 75.0], [441.106415, 72.0], [507.195007, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 128.0844 Da; putative annotation: 3-Hydroxy-3,4-dimethylpentanoic acid; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326659", "EXTRACTSCAN": "5120", "SCANS": "5120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9500000000-30d4ab3c6b4de27ac3cb"}, "peaks": [[55.0215, 44.0], [57.003399, 15.0], [57.032799, 22.0], [57.045502, 26.0], [57.066799, 12.0], [59.016102, 947.0], [59.032501, 23.0], [59.039001, 46.0], [60.0196, 37.0], [71.0159, 253.0], [73.028999, 21.0], [81.035797, 18.0], [83.015999, 49.0], [83.049896, 20.0], [85.030899, 110.0], [86.032402, 27.0], [87.009499, 57.0], [89.025497, 195.0], [90.030602, 16.0], [95.014297, 29.0], [97.067902, 12.0], [99.081497, 650.0], [100.084602, 91.0], [101.0252, 108.0], [113.025902, 76.0], [113.100502, 16.0], [119.035202, 37.0], [127.076599, 55.0], [129.089493, 56.0], [141.091995, 15.0], [142.095505, 35.0], [144.636902, 57.0], [145.087097, 999.0], [146.088898, 30.0], [187.104004, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 342.1443 Da; putative annotation: 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy-; putative formula: C20H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:10872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326660", "EXTRACTSCAN": "5121", "SCANS": "5121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-4549000000-c32b9da6531072f701f5"}, "peaks": [[59.0131, 80.0], [61.721699, 39.0], [66.514702, 39.0], [83.049797, 535.0], [93.034401, 70.0], [97.431396, 50.0], [106.478699, 54.0], [109.029503, 77.0], [121.029503, 519.0], [123.931297, 44.0], [163.366898, 56.0], [169.014206, 111.0], [189.092102, 166.0], [203.071304, 97.0], [205.086899, 558.0], [206.089996, 124.0], [213.570602, 48.0], [242.610992, 50.0], [269.155701, 49.0], [311.128906, 999.0], [312.132599, 198.0], [325.108093, 120.0], [327.122498, 65.0], [341.139404, 129.0], [364.232788, 54.0], [389.988892, 57.0], [394.939606, 54.0], [422.994385, 58.0], [564.828674, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 384.1779 Da; putative annotation: 6-(3-(.beta.-D-Glucopyranosyloxy)butyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid; putative formula: C19H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326661", "EXTRACTSCAN": "5122", "SCANS": "5122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9400010000-e7f252fda7460e7d978a"}, "peaks": [[59.013901, 965.0], [61.444801, 85.0], [68.995697, 488.0], [70.525803, 97.0], [70.727699, 95.0], [71.014, 999.0], [71.414902, 88.0], [72.651802, 88.0], [73.029503, 113.0], [85.029701, 574.0], [89.024498, 668.0], [89.256699, 91.0], [89.851303, 95.0], [91.460602, 358.0], [101.024498, 227.0], [112.985703, 313.0], [113.024803, 448.0], [114.509903, 106.0], [131.035294, 130.0], [152.084198, 306.0], [153.092407, 545.0], [161.046097, 349.0], [205.123993, 423.0], [385.1875, 266.0], [405.006287, 123.0], [517.231689, 492.0], [562.331299, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 548.174 Da; putative annotation: Methyl glucooleoside; putative formula: C23H32O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:4239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326662", "EXTRACTSCAN": "5123", "SCANS": "5123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-8719010600-a9757df44a9e60ae3e56"}, "peaks": [[59.013302, 180.0], [62.785, 29.0], [66.351097, 29.0], [67.051804, 29.0], [69.034103, 37.0], [71.013298, 240.0], [85.029198, 31.0], [89.024101, 448.0], [101.0243, 222.0], [113.024399, 124.0], [119.035202, 189.0], [129.647202, 30.0], [131.034805, 38.0], [143.034897, 53.0], [149.059601, 35.0], [166.484604, 40.0], [179.056107, 220.0], [223.061401, 110.0], [292.187195, 36.0], [304.705902, 42.0], [334.670197, 36.0], [341.109009, 999.0], [385.960205, 33.0], [403.121307, 79.0], [470.279114, 32.0], [565.176086, 90.0], [589.677979, 36.0], [727.230225, 810.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 102.0319 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:5637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326663", "EXTRACTSCAN": "5124", "SCANS": "5124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-6932000000-8e34bea0caf993138d74"}, "peaks": [[57.0345, 146.0], [59.0084, 146.0], [61.981499, 146.0], [69.032501, 125.0], [71.0093, 291.0], [73.023697, 728.0], [74.465897, 125.0], [81.032303, 146.0], [83.0103, 146.0], [84.0159, 125.0], [84.561699, 125.0], [89.024803, 437.0], [97.035599, 146.0], [98.026604, 125.0], [100.039101, 125.0], [101.022697, 999.0], [102.558296, 125.0], [103.458397, 125.0], [103.863297, 125.0], [111.009003, 125.0], [113.0215, 146.0], [113.8013, 125.0], [115.032501, 146.0], [116.922897, 125.0], [119.038696, 146.0], [126.914398, 125.0], [127.796303, 125.0], [131.032196, 291.0], [143.027496, 291.0], [143.8759, 125.0], [161.038193, 583.0], [179.054504, 583.0], [221.063004, 728.0], [251.1091, 125.0], [252.130096, 125.0], [256.973389, 125.0], [262.971497, 125.0], [263.087799, 125.0], [281.084015, 146.0], [321.072205, 125.0], [323.097595, 125.0], [332.102203, 125.0], [341.111298, 125.0], [364.917999, 125.0], [383.072296, 146.0], [383.311707, 125.0], [399.172791, 125.0], [425.026489, 146.0], [443.053101, 146.0], [443.227692, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 307.0892 Da; putative annotation: N-Glycolylneuraminic acid; putative formula: C11H17NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326664", "EXTRACTSCAN": "5125", "SCANS": "5125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9713000000-9953ebd4e4a390b5ef96"}, "peaks": [[50.348801, 21.0], [59.0135, 60.0], [62.709499, 20.0], [62.9599, 24.0], [71.855003, 24.0], [86.551003, 23.0], [87.008598, 999.0], [87.014, 42.0], [87.802803, 23.0], [89.024399, 38.0], [101.024399, 74.0], [114.055801, 72.0], [115.0037, 147.0], [117.019302, 122.0], [119.035004, 171.0], [121.405602, 26.0], [130.678207, 25.0], [170.0457, 319.0], [186.040802, 89.0], [218.066498, 53.0], [225.806595, 31.0], [259.71109, 29.0], [288.072113, 34.0], [306.082794, 325.0], [308.098389, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 271.1571 Da; putative annotation: N/A; putative formula: C17H21NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326665", "EXTRACTSCAN": "5126", "SCANS": "5126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-3920400000-7768d6f262f0a0597566"}, "peaks": [[50.915901, 15.0], [59.013302, 77.0], [71.013702, 34.0], [72.992699, 24.0], [75.008301, 85.0], [80.722198, 16.0], [81.136497, 16.0], [81.429199, 15.0], [85.025101, 20.0], [85.029404, 187.0], [87.008698, 34.0], [89.024002, 46.0], [95.013496, 74.0], [97.0084, 19.0], [99.008499, 78.0], [103.003304, 79.0], [113.016403, 41.0], [113.024399, 999.0], [114.027397, 32.0], [117.018997, 57.0], [129.019104, 53.0], [157.014008, 50.0], [175.024597, 341.0], [193.034897, 23.0], [260.184906, 40.0], [261.087006, 24.0], [269.149902, 26.0], [270.149414, 381.0], [446.181793, 816.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 230.152 Da; putative annotation: N/A; putative formula: C12H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326666", "EXTRACTSCAN": "5127", "SCANS": "5127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4940100000-e2d13f96f7dd11fb9701"}, "peaks": [[57.018799, 11.0], [57.034199, 14.0], [59.013599, 90.0], [67.055099, 31.0], [71.013702, 97.0], [72.992897, 36.0], [73.029198, 12.0], [74.138199, 10.0], [75.008698, 81.0], [85.029404, 259.0], [87.008598, 38.0], [89.0243, 39.0], [92.060501, 12.0], [92.065697, 11.0], [94.831497, 11.0], [95.013802, 81.0], [99.008698, 90.0], [101.697899, 13.0], [103.003601, 93.0], [112.985298, 12.0], [113.024399, 999.0], [115.003799, 26.0], [117.019096, 41.0], [129.019394, 36.0], [131.035004, 32.0], [152.983093, 11.0], [157.014099, 31.0], [175.024704, 248.0], [181.499405, 11.0], [193.0354, 244.0], [229.046906, 12.0], [229.086395, 51.0], [229.144394, 910.0], [269.147308, 24.0], [337.127899, 11.0], [405.119598, 22.0], [405.171295, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 920.9974 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1274.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E2_RE2_01_2991:scan:174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326667", "EXTRACTSCAN": "5128", "SCANS": "5128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g3-0901000000-c49c62a3d91380315c77"}, "peaks": [[89.054398, 12.0], [95.055397, 22.0], [96.362297, 13.0], [111.051697, 23.0], [114.050797, 23.0], [133.0392, 26.0], [135.045395, 444.0], [135.100403, 14.0], [137.023895, 119.0], [140.106796, 24.0], [155.032303, 29.0], [161.017105, 32.0], [170.728699, 13.0], [173.0457, 999.0], [174.049805, 117.0], [179.035095, 731.0], [180.038101, 58.0], [191.056793, 795.0], [192.0569, 27.0], [221.047897, 27.0], [230.996201, 21.0], [353.090088, 553.0], [354.105988, 19.0], [375.069214, 14.0], [709.409729, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 314.121 Da; putative annotation: N/A; putative formula: C24H14N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4LM_BESC-13-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run26:scan:4839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326668", "EXTRACTSCAN": "5129", "SCANS": "5129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2906100000-367816380dfefca7af10"}, "peaks": [[59.013302, 19.0], [71.013397, 41.0], [73.0289, 63.0], [83.049896, 10.0], [85.029099, 13.0], [89.0242, 88.0], [93.034401, 136.0], [99.009102, 27.0], [99.044998, 19.0], [101.0243, 42.0], [109.029503, 14.0], [111.045097, 97.0], [113.0243, 24.0], [119.034599, 47.0], [129.019302, 14.0], [137.0242, 69.0], [143.035202, 32.0], [151.061096, 53.0], [155.035004, 73.0], [161.045395, 11.0], [173.045395, 812.0], [179.056198, 45.0], [313.113892, 999.0], [487.166504, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 820.9111 Da; putative annotation: N/A; putative formula: C60H116O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1162.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000791:scan:2435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326669", "EXTRACTSCAN": "5130", "SCANS": "5130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0249100400-a73a89d238246c805bfb"}, "peaks": [[84.989098, 18.0], [89.022797, 58.0], [92.926804, 27.0], [94.923698, 17.0], [101.023102, 35.0], [113.022797, 23.0], [119.033501, 35.0], [143.034103, 22.0], [152.9944, 78.0], [161.0448, 25.0], [168.041901, 23.0], [179.055695, 168.0], [180.058807, 17.0], [253.216705, 30.0], [255.231995, 167.0], [256.236511, 57.0], [279.232208, 25.0], [281.247986, 302.0], [282.252686, 105.0], [283.24231, 34.0], [283.265289, 71.0], [303.232391, 122.0], [304.237213, 27.0], [327.232391, 131.0], [328.236694, 28.0], [331.263885, 18.0], [341.108307, 999.0], [342.111389, 286.0], [417.240906, 40.0], [419.256592, 97.0], [437.265106, 30.0], [439.228485, 19.0], [463.223389, 26.0], [480.311798, 23.0], [673.481384, 17.0], [674.485474, 23.0], [715.575012, 165.0], [716.583984, 30.0], [744.560181, 164.0], [745.562805, 354.0], [747.497192, 83.0], [766.541077, 28.0], [767.536926, 30.0], [857.512695, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 254.0787 Da; putative annotation: N/A; putative formula: C12H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:10997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326670", "EXTRACTSCAN": "5131", "SCANS": "5131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-7981500000-ad468ba1aebc987126e3"}, "peaks": [[53.850498, 24.0], [56.069199, 28.0], [57.7864, 26.0], [59.013199, 163.0], [65.324799, 27.0], [71.013298, 91.0], [74.815598, 33.0], [80.4505, 25.0], [80.790001, 27.0], [83.049797, 864.0], [84.0532, 42.0], [84.648697, 31.0], [85.029099, 28.0], [89.024002, 223.0], [90.889297, 31.0], [91.913696, 58.0], [104.062103, 28.0], [109.029404, 231.0], [112.985497, 68.0], [121.029404, 873.0], [121.033798, 35.0], [122.032898, 91.0], [125.0242, 70.0], [129.836197, 31.0], [150.031998, 82.0], [151.863495, 32.0], [165.055603, 286.0], [166.309601, 32.0], [169.014099, 81.0], [174.955994, 121.0], [195.066406, 105.0], [205.086899, 865.0], [206.090393, 103.0], [210.485703, 33.0], [212.302002, 29.0], [213.055603, 63.0], [225.055496, 613.0], [226.059906, 60.0], [251.071304, 212.0], [270.185791, 35.0], [309.11319, 219.0], [339.123413, 62.0], [421.771606, 33.0], [422.980804, 33.0], [431.149506, 999.0], [432.153198, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 176.105 Da; putative annotation: N/A; putative formula: C8H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C7:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326671", "EXTRACTSCAN": "5132", "SCANS": "5132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-bda75f7c3c5a63f23e4b"}, "peaks": [[59.0131, 287.0], [71.013199, 92.0], [71.049599, 11.0], [72.992104, 12.0], [73.028801, 10.0], [75.008102, 18.0], [83.013397, 10.0], [85.0289, 13.0], [89.023903, 205.0], [101.0242, 36.0], [105.968399, 11.0], [112.985397, 18.0], [113.024399, 70.0], [115.040398, 12.0], [115.076599, 31.0], [119.034897, 22.0], [129.019394, 11.0], [129.092194, 15.0], [131.035004, 12.0], [131.071396, 52.0], [131.082001, 16.0], [133.051102, 18.0], [143.034698, 18.0], [157.087402, 29.0], [163.061401, 10.0], [173.082504, 34.0], [175.064102, 49.0], [175.097595, 999.0], [179.056305, 30.0], [235.030304, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 90.0363 Da; putative annotation: N/A; putative formula: CH6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:1682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326672", "EXTRACTSCAN": "5133", "SCANS": "5133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9540000000-7fc3478264b0b893a5a2"}, "peaks": [[78.959801, 512.0], [96.9711, 999.0], [101.023903, 193.0], [138.985001, 226.0], [168.9953, 83.0], [199.007797, 361.0], [259.026093, 716.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 484.1211 Da; putative annotation: N/A; putative formula: C34H16N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70LM_BESC-847-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run129:scan:1961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326673", "EXTRACTSCAN": "5134", "SCANS": "5134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0004900000-1d04601811ad5a70be8a"}, "peaks": [[151.004196, 12.0], [178.998596, 12.0], [271.025391, 20.0], [300.027588, 379.0], [301.035309, 152.0], [463.088593, 999.0], [465.104095, 15.0], [947.203918, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one (delta mass: 980.3779 Da; putative annotation: N/A; putative formula: C47H64N8O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1469.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8382:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326674", "EXTRACTSCAN": "5135", "SCANS": "5135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0910700000-31c7cc25da154b10c7f7"}, "peaks": [[81.031601, 28.0], [86.8591, 33.0], [88.058899, 12.0], [89.025902, 39.0], [99.009499, 32.0], [101.019699, 18.0], [102.891197, 13.0], [105.039902, 11.0], [119.030502, 16.0], [123.047897, 14.0], [125.025497, 634.0], [126.027496, 44.0], [131.030899, 14.0], [137.079102, 10.0], [149.019897, 17.0], [149.044098, 187.0], [151.075897, 61.0], [167.071396, 49.0], [177.060699, 14.0], [191.053101, 118.0], [195.0672, 73.0], [196.066498, 55.0], [208.981003, 11.0], [217.052307, 22.0], [235.020706, 15.0], [253.082504, 25.0], [275.920013, 12.0], [293.094208, 70.0], [294.096008, 15.0], [295.942688, 14.0], [311.102203, 36.0], [341.042511, 15.0], [377.028687, 19.0], [435.059814, 22.0], [488.884003, 14.0], [489.160706, 999.0], [490.168488, 121.0], [491.166809, 31.0], [515.885986, 11.0], [577.166199, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 61.0245 Da; putative annotation: N/A; putative formula: H3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_F6_F12:scan:1162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326675", "EXTRACTSCAN": "5136", "SCANS": "5136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-8c87eef4b6739b278d19"}, "peaks": [[66.322701, 18.0], [66.810898, 16.0], [71.013496, 162.0], [71.346703, 16.0], [72.016899, 115.0], [72.0261, 16.0], [73.028801, 28.0], [74.032204, 19.0], [76.548698, 18.0], [87.388901, 16.0], [87.739899, 17.0], [89.024101, 264.0], [90.027496, 199.0], [101.024002, 127.0], [102.027496, 232.0], [106.621201, 17.0], [113.024399, 16.0], [113.162102, 23.0], [113.166603, 18.0], [114.027, 26.0], [119.034203, 45.0], [120.037598, 68.0], [121.402603, 22.0], [132.037796, 35.0], [135.637802, 17.0], [149.623306, 17.0], [151.054398, 29.0], [151.060806, 459.0], [152.064194, 999.0], [166.804001, 16.0], [173.458496, 49.0], [186.545303, 17.0], [198.127106, 17.0], [205.128403, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methylquinolin-4-ol (delta mass: 71.0004 Da; putative annotation: N/A; putative formula: C2HNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201905_SW_2674_neg:scan:4109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326676", "EXTRACTSCAN": "5137", "SCANS": "5137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0960000000-00b25010d9f294e626d5"}, "peaks": [[149.060699, 29.0], [158.024307, 11.0], [158.061096, 999.0], [167.107498, 24.0], [185.060699, 15.0], [185.071899, 16.0], [185.118301, 10.0], [186.055801, 59.0], [211.050995, 35.0], [211.097702, 24.0], [213.030304, 35.0], [214.038193, 12.0], [229.0159, 17.0], [229.052002, 27.0], [229.061905, 519.0], [229.088303, 44.0], [229.098099, 23.0], [229.1082, 53.0], [229.123398, 27.0], [229.144104, 21.0], [229.155899, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Hydroxybutyric acid (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "146.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegc:scan:2160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326677", "EXTRACTSCAN": "5138", "SCANS": "5138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9800000000-0460c7637638c2e5f1bc"}, "peaks": [[56.995201, 25.0], [57.034, 921.0], [60.9925, 12.0], [83.013603, 23.0], [85.029297, 999.0], [101.0242, 730.0], [102.055901, 22.0], [103.039902, 453.0], [129.019196, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Phe (delta mass: 162.0522 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326678", "EXTRACTSCAN": "5139", "SCANS": "5139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0971000000-7e0ea6180fd2a49057e3"}, "peaks": [[59.012402, 16.0], [71.012398, 31.0], [73.028099, 15.0], [91.054001, 40.0], [96.9683, 15.0], [101.022903, 27.0], [114.091103, 121.0], [116.070297, 11.0], [118.064796, 30.0], [129.102097, 519.0], [130.086197, 11.0], [135.044098, 16.0], [139.0867, 13.0], [141.102005, 12.0], [147.0439, 216.0], [161.0233, 31.0], [164.070602, 346.0], [179.033905, 14.0], [183.0298, 11.0], [233.165497, 114.0], [245.165695, 19.0], [262.143188, 24.0], [275.141205, 11.0], [277.155396, 999.0], [278.1586, 35.0], [289.155792, 15.0], [319.165497, 45.0], [349.176605, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 143.0366 Da; putative annotation: N/A; putative formula: C9H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326679", "EXTRACTSCAN": "5140", "SCANS": "5140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1901000000-b99d39821e9a473470c3"}, "peaks": [[59.012299, 21.0], [71.012398, 100.0], [73.028099, 35.0], [83.012299, 16.0], [85.028, 67.0], [91.797501, 16.0], [95.012604, 30.0], [99.007301, 20.0], [101.023003, 95.0], [108.012901, 11.0], [108.020302, 312.0], [109.028198, 337.0], [113.023102, 67.0], [116.049202, 165.0], [135.043793, 11.0], [151.039001, 18.0], [152.0103, 999.0], [153.018204, 221.0], [159.028702, 11.0], [160.039307, 291.0], [161.044205, 24.0], [165.0186, 12.0], [304.082397, 115.0], [315.071991, 280.0], [414.118805, 30.0], [458.1091, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxydodecanoic acid (delta mass: 194.1308 Da; putative annotation: N/A; putative formula: C12H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_03_serum_19_1797:scan:5577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326680", "EXTRACTSCAN": "5141", "SCANS": "5141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0590000000-f836955d709208ae7398"}, "peaks": [[57.0345, 37.0], [69.311798, 14.0], [69.615898, 15.0], [84.021599, 22.0], [105.134399, 14.0], [111.079903, 15.0], [116.5327, 16.0], [125.453102, 16.0], [141.128296, 19.0], [151.649094, 16.0], [167.295502, 13.0], [169.159698, 313.0], [173.474503, 29.0], [179.143997, 56.0], [181.908295, 16.0], [185.497101, 15.0], [187.133896, 18.0], [197.154694, 155.0], [202.078796, 169.0], [213.149704, 29.0], [215.147797, 21.0], [215.165298, 999.0], [231.589096, 16.0], [315.690887, 18.0], [335.814301, 15.0], [347.031494, 15.0], [365.30719, 51.0], [409.29541, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 143.0739 Da; putative annotation: N/A; putative formula: C10H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Pooled_Beers_multibeers_5:scan:2888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326681", "EXTRACTSCAN": "5142", "SCANS": "5142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9500000000-d1879f9a6ab47323840b"}, "peaks": [[59.012501, 252.0], [59.012901, 426.0], [59.013401, 533.0], [59.013802, 398.0], [59.014198, 224.0], [71.011803, 140.0], [71.012299, 433.0], [71.012901, 754.0], [71.013496, 999.0], [71.014, 794.0], [71.014603, 465.0], [71.015198, 157.0], [72.9925, 169.0], [72.993103, 158.0], [78.957703, 140.0], [78.958397, 231.0], [78.959, 262.0], [78.959702, 182.0], [82.029404, 181.0], [82.030098, 171.0], [85.029198, 125.0], [89.022301, 166.0], [89.023102, 373.0], [89.023903, 595.0], [89.024696, 628.0], [89.025497, 415.0], [89.026299, 205.0], [101.022697, 232.0], [101.023598, 380.0], [101.024597, 426.0], [101.025597, 291.0], [101.026497, 150.0], [113.023003, 164.0], [113.0242, 248.0], [113.025299, 235.0], [113.026398, 146.0], [114.053101, 140.0], [114.054199, 297.0], [114.055397, 467.0], [114.056602, 473.0], [114.057701, 306.0], [114.058899, 148.0], [119.033096, 225.0], [119.034401, 337.0], [119.035599, 306.0], [119.036797, 188.0], [179.042099, 148.0], [179.044296, 247.0], [179.0466, 278.0], [179.048904, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 593.5768 Da; putative annotation: N/A; putative formula: C39H71N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.633000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:30615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326682", "EXTRACTSCAN": "5143", "SCANS": "5143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9520011500-7d4b916cdb46588c35a0"}, "peaks": [[58.823399, 11.0], [59.014, 784.0], [68.695396, 11.0], [71.011497, 16.0], [71.014, 328.0], [73.029701, 13.0], [78.959198, 15.0], [83.014099, 13.0], [83.213898, 11.0], [85.029701, 53.0], [87.009003, 19.0], [89.024696, 463.0], [92.560303, 10.0], [95.014, 12.0], [101.024696, 299.0], [103.649498, 13.0], [113.024696, 190.0], [119.035301, 244.0], [119.040199, 17.0], [127.001602, 12.0], [131.035507, 36.0], [141.017593, 34.0], [143.0354, 33.0], [161.046295, 33.0], [179.056702, 86.0], [206.355804, 10.0], [215.096603, 12.0], [239.239197, 28.0], [253.050293, 11.0], [253.217697, 18.0], [268.264893, 18.0], [281.250092, 82.0], [281.285706, 135.0], [282.252808, 64.0], [282.280914, 71.0], [285.130707, 11.0], [295.2659, 19.0], [296.26889, 14.0], [309.281403, 29.0], [327.292114, 45.0], [352.32431, 34.0], [452.686493, 11.0], [592.56897, 316.0], [610.579285, 242.0], [759.375122, 12.0], [772.633728, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Probenecid (delta mass: 614.1695 Da; putative annotation: N/A; putative formula: C23H34O19)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "898.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_U:scan:1397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326683", "EXTRACTSCAN": "5144", "SCANS": "5144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-1790010000-6511c499429962caab0f"}, "peaks": [[63.9618, 53.0], [64.969704, 92.0], [139.993698, 42.0], [141.001694, 429.0], [142.004593, 12.0], [164.075104, 85.0], [198.059494, 422.0], [199.062103, 17.0], [240.106506, 82.0], [284.096191, 999.0], [285.098907, 61.0], [591.181396, 160.0], [592.183594, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 621.6055 Da; putative annotation: N/A; putative formula: C40H79NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "800.662000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326684", "EXTRACTSCAN": "5145", "SCANS": "5145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9400001000-8d81732020c2674dfc36"}, "peaks": [[58.004902, 11.0], [59.012699, 999.0], [71.012802, 647.0], [72.992104, 14.0], [73.028397, 17.0], [83.012802, 22.0], [85.028503, 45.0], [87.007797, 28.0], [88.039398, 10.0], [89.023499, 937.0], [95.012901, 31.0], [101.023598, 683.0], [113.023697, 296.0], [119.034401, 234.0], [131.0345, 36.0], [143.034698, 42.0], [149.045303, 20.0], [161.045395, 27.0], [179.056, 30.0], [239.238007, 11.0], [282.279694, 111.0], [309.315796, 105.0], [337.310608, 14.0], [355.321411, 31.0], [380.353485, 27.0], [620.599915, 257.0], [638.610779, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 322.1261 Da; putative annotation: N/A; putative formula: C13H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:10772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326685", "EXTRACTSCAN": "5146", "SCANS": "5146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8403900000-f66a2224794cd467c8b7"}, "peaks": [[49.1493, 118.0], [59.013802, 656.0], [71.013901, 392.0], [73.0411, 147.0], [85.028999, 136.0], [89.024696, 258.0], [97.119598, 132.0], [101.024696, 532.0], [110.080399, 121.0], [149.045303, 171.0], [161.045395, 142.0], [258.257202, 118.0], [308.390411, 133.0], [339.132294, 717.0], [434.164001, 125.0], [471.15799, 999.0], [471.269196, 378.0], [471.308411, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 35.976 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_16:scan:3381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326686", "EXTRACTSCAN": "5147", "SCANS": "5147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0714900000-1808ce253b0077a7fe59"}, "peaks": [[68.994698, 42.0], [80.964302, 10.0], [85.028397, 11.0], [109.052902, 13.0], [109.060097, 10.0], [112.984497, 123.0], [113.023399, 33.0], [119.039299, 21.0], [119.049103, 552.0], [119.056999, 11.0], [120.052299, 25.0], [145.028503, 176.0], [200.156006, 11.0], [263.951202, 11.0], [268.037811, 16.0], [273.160492, 18.0], [290.186493, 137.0], [316.122803, 12.0], [316.165588, 465.0], [316.208496, 11.0], [317.168488, 58.0], [328.981598, 16.0], [348.991211, 12.0], [383.074402, 18.0], [436.223114, 999.0], [437.226715, 173.0], [450.492096, 10.0], [471.259491, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 122.0363 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326687", "EXTRACTSCAN": "5148", "SCANS": "5148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-1900000000-5e7b0d0cbcc416b7b931"}, "peaks": [[54.303799, 30.0], [55.8955, 32.0], [59.013, 96.0], [71.0131, 68.0], [89.024002, 70.0], [101.0243, 66.0], [121.029297, 999.0], [121.037598, 56.0], [137.279404, 37.0], [137.871506, 45.0], [161.607498, 39.0], [181.071793, 787.0], [207.879303, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 585.1402 Da; putative annotation: N/A; putative formula: C39H23NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "896.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:8704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326688", "EXTRACTSCAN": "5149", "SCANS": "5149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il0-0229300000-e96676323c451bb947cf"}, "peaks": [[52.933498, 21.0], [56.873402, 21.0], [56.986099, 25.0], [58.081501, 26.0], [59.030701, 24.0], [83.049698, 81.0], [89.024002, 35.0], [100.267097, 33.0], [101.438797, 29.0], [103.067001, 27.0], [121.029297, 119.0], [140.553604, 30.0], [167.034698, 116.0], [178.998398, 31.0], [181.3517, 27.0], [189.091904, 52.0], [193.536697, 27.0], [193.715805, 27.0], [205.086899, 295.0], [223.201996, 30.0], [225.947006, 36.0], [257.85379, 28.0], [271.025604, 31.0], [273.076691, 211.0], [294.882904, 29.0], [300.027191, 693.0], [300.044495, 46.0], [300.998993, 55.0], [301.032898, 262.0], [302.034912, 51.0], [311.128815, 999.0], [312.132294, 54.0], [316.112091, 30.0], [316.261993, 30.0], [319.881592, 32.0], [402.891205, 32.0], [433.077301, 482.0], [434.080688, 179.0], [435.083893, 58.0], [666.207214, 43.0], [797.049377, 34.0], [846.145325, 35.0], [856.296814, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 624.2232 Da; putative annotation: N/A; putative formula: C35H28N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.347000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:10233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326689", "EXTRACTSCAN": "5150", "SCANS": "5150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3967000000-8d8e432e9281dd6c8a6d"}, "peaks": [[50.527401, 26.0], [50.835499, 28.0], [51.247299, 26.0], [56.9132, 30.0], [57.033901, 32.0], [59.830898, 30.0], [63.071602, 30.0], [69.548302, 27.0], [70.795898, 29.0], [71.013199, 43.0], [71.285202, 38.0], [82.867996, 28.0], [83.049698, 145.0], [87.5382, 30.0], [102.960098, 39.0], [109.029198, 55.0], [119.050003, 34.0], [121.029297, 250.0], [126.741302, 34.0], [129.7491, 32.0], [145.029297, 442.0], [146.299194, 34.0], [147.045197, 81.0], [151.716904, 35.0], [161.060699, 39.0], [163.0401, 100.0], [164.304306, 31.0], [166.631699, 36.0], [179.071198, 70.0], [187.0401, 98.0], [201.624405, 35.0], [205.086899, 736.0], [206.0905, 107.0], [220.930405, 32.0], [231.910095, 30.0], [237.447205, 37.0], [327.123688, 999.0], [328.128387, 103.0], [519.749817, 41.0], [521.964722, 36.0], [628.967529, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 796.3531 Da; putative annotation: N/A; putative formula: C40H52N4O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1123.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:10829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326690", "EXTRACTSCAN": "5151", "SCANS": "5151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3798010000-7d58ff38e7a8d10de372"}, "peaks": [[59.013199, 44.0], [71.013199, 26.0], [83.049797, 276.0], [85.028999, 20.0], [89.024101, 35.0], [91.912399, 15.0], [91.915298, 12.0], [95.049896, 17.0], [101.0606, 69.0], [109.025803, 10.0], [109.029404, 104.0], [113.024399, 14.0], [115.076401, 55.0], [121.029404, 343.0], [122.0326, 23.0], [143.071198, 26.0], [147.045105, 124.0], [179.071304, 109.0], [205.086807, 999.0], [206.090393, 95.0], [217.086807, 23.0], [327.123596, 894.0], [328.127014, 169.0], [459.16571, 32.0], [561.233521, 172.0], [562.236328, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 506.179 Da; putative annotation: N/A; putative formula: C18H38N2O8S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:8327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326691", "EXTRACTSCAN": "5152", "SCANS": "5152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0905000000-40556d0c36b73aa98d37"}, "peaks": [[57.0336, 42.0], [109.029297, 90.0], [110.032799, 11.0], [121.029297, 178.0], [137.024307, 12.0], [161.024704, 14.0], [165.045395, 14.0], [165.055496, 999.0], [166.058807, 83.0], [169.014099, 17.0], [179.071106, 363.0], [179.078903, 15.0], [180.074799, 41.0], [186.072403, 10.0], [203.552399, 11.0], [205.087296, 26.0], [223.097305, 50.0], [236.204193, 10.0], [249.271805, 11.0], [295.567688, 10.0], [340.095703, 18.0], [345.134186, 926.0], [346.137512, 175.0], [355.118896, 86.0], [356.122803, 18.0], [649.073975, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[(4S,5S,5aS,9aS)-4-Methoxy-6,6,9a-trimethyl-5-[(2E,4E,6E)-octa-2,4,6-trienoyl]oxy-1-oxo-4,5,5a,7,8,9-hexahydro-3H-benzo[e]isoindol-2-yl]pentanedioic acid (delta mass: 529.2962 Da; putative annotation: N/A; putative formula: C22H50N3O5P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1057.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8497:scan:559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326692", "EXTRACTSCAN": "5153", "SCANS": "5153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0103090000-a26fa64723a6bfc62c53"}, "peaks": [[93.071404, 11.0], [119.050102, 44.0], [137.060593, 119.0], [187.149796, 10.0], [246.149399, 14.0], [260.166992, 48.0], [270.186707, 29.0], [314.175201, 15.0], [316.156097, 14.0], [328.193604, 35.0], [346.203705, 141.0], [347.207794, 14.0], [358.165588, 13.0], [364.213715, 143.0], [390.194489, 19.0], [484.272003, 37.0], [510.252686, 13.0], [528.26123, 999.0], [529.264709, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 211.0575 Da; putative annotation: N/A; putative formula: C12H9N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:1456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326693", "EXTRACTSCAN": "5154", "SCANS": "5154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2519000000-15ae5da078fd2d9bb33b"}, "peaks": [[57.033298, 18.0], [78.957497, 21.0], [87.008102, 272.0], [96.966698, 16.0], [98.059799, 12.0], [101.026299, 12.0], [119.0354, 69.0], [126.051201, 27.0], [129.014999, 27.0], [147.031403, 87.0], [148.030197, 19.0], [170.043304, 203.0], [191.018799, 177.0], [192.014893, 111.0], [210.028, 157.0], [290.088409, 68.0], [308.096802, 999.0], [309.104095, 141.0], [315.139313, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 242.0315 Da; putative annotation: N/A; putative formula: C6H15N2O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD4-0803-NEG:scan:1608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326694", "EXTRACTSCAN": "5155", "SCANS": "5155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1090010000-d53243f2fb6233688275"}, "peaks": [[78.961899, 21.0], [96.971901, 140.0], [138.980194, 28.0], [168.994202, 31.0], [199.010193, 11.0], [240.996201, 37.0], [241.022202, 208.0], [259.029114, 999.0], [403.07901, 32.0], [501.049194, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 196.1491 Da; putative annotation: N/A; putative formula: C11H21N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH5-0803-NEG:scan:4259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326695", "EXTRACTSCAN": "5156", "SCANS": "5156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0469020000-0cb412ab465d4a9c95c8"}, "peaks": [[99.060402, 22.0], [128.031906, 101.0], [143.047897, 170.0], [160.006805, 78.0], [177.041901, 29.0], [179.044296, 83.0], [210.085098, 80.0], [210.094406, 66.0], [213.042999, 32.0], [254.078201, 205.0], [272.090302, 207.0], [288.069885, 112.0], [306.079712, 999.0], [502.199188, 99.0], [502.246613, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine (delta mass: 195.9518 Da; putative annotation: N/A; putative formula: C5N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_1:scan:1381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326696", "EXTRACTSCAN": "5157", "SCANS": "5157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-1971000000-6b5b591c84823fa5d071"}, "peaks": [[57.095699, 41.0], [58.574902, 40.0], [59.465801, 45.0], [77.4879, 48.0], [79.074097, 46.0], [106.054298, 47.0], [109.038902, 999.0], [110.034302, 94.0], [152.045303, 87.0], [242.079102, 869.0], [280.036194, 182.0], [331.099213, 59.0], [346.342194, 49.0], [399.83551, 54.0], [408.907715, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 233.0569 Da; putative annotation: N/A; putative formula: C7H12N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_4:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326697", "EXTRACTSCAN": "5158", "SCANS": "5158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9734000000-5205e49491df325b61de"}, "peaks": [[58.002102, 18.0], [59.009998, 899.0], [71.005699, 13.0], [71.009598, 370.0], [72.9888, 14.0], [83.009102, 10.0], [85.024696, 62.0], [89.019501, 468.0], [95.009201, 13.0], [101.019203, 240.0], [113.018898, 179.0], [116.044998, 226.0], [119.029198, 215.0], [131.028595, 16.0], [143.028397, 22.0], [160.033203, 650.0], [161.037506, 19.0], [179.048401, 23.0], [202.042694, 259.0], [232.052307, 53.0], [262.062103, 381.0], [263.066315, 13.0], [322.081085, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-Gly (delta mass: 44.0252 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_QC_01:scan:4539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326698", "EXTRACTSCAN": "5159", "SCANS": "5159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-6490000000-5b176ff078293c5851ec"}, "peaks": [[51.890701, 19.0], [52.329601, 20.0], [52.604, 19.0], [58.028198, 20.0], [69.834099, 22.0], [70.028297, 76.0], [74.023201, 703.0], [83.664001, 18.0], [87.055, 35.0], [99.055199, 32.0], [127.049797, 95.0], [140.081207, 230.0], [141.065399, 201.0], [145.061295, 24.0], [158.0914, 27.0], [181.318893, 19.0], [185.055496, 84.0], [202.082108, 999.0], [246.108505, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180544-02![(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326699", "EXTRACTSCAN": "5160", "SCANS": "5160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0900005000-221e8359eb5f6175c12e"}, "peaks": [[78.544601, 19.0], [84.023598, 23.0], [85.029404, 26.0], [95.345299, 21.0], [113.024399, 81.0], [133.029007, 70.0], [135.0448, 80.0], [161.0242, 999.0], [161.039902, 23.0], [162.0271, 30.0], [173.5336, 214.0], [173.552704, 146.0], [179.0345, 24.0], [461.167297, 106.0], [623.198303, 839.0], [624.201782, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 237.1156 Da; putative annotation: N/A; putative formula: C16H15NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326700", "EXTRACTSCAN": "5161", "SCANS": "5161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9600000000-8fbb32b04aff77a6a5c3"}, "peaks": [[59.012501, 126.0], [59.013, 214.0], [59.013401, 267.0], [59.013802, 197.0], [71.012398, 337.0], [71.012901, 594.0], [71.013496, 800.0], [71.014099, 646.0], [71.014603, 380.0], [71.015198, 128.0], [72.991402, 350.0], [72.991997, 675.0], [72.992599, 999.0], [72.993202, 927.0], [72.993797, 575.0], [72.9944, 248.0], [85.027702, 193.0], [85.028397, 369.0], [85.029198, 539.0], [85.0299, 493.0], [85.030701, 306.0], [85.031403, 133.0], [89.023903, 166.0], [89.024696, 186.0], [89.025497, 129.0], [96.9589, 188.0], [96.959801, 285.0], [96.960701, 272.0], [96.961601, 168.0], [101.023697, 180.0], [101.024597, 198.0], [101.025597, 137.0], [103.003304, 142.0], [103.004303, 135.0], [113.021698, 260.0], [113.022903, 520.0], [113.024002, 789.0], [113.025101, 761.0], [113.026299, 481.0], [113.027397, 220.0], [131.032806, 114.0], [131.034195, 183.0], [131.035599, 189.0], [131.037003, 123.0], [193.028305, 189.0], [193.030899, 468.0], [193.033401, 770.0], [193.035995, 876.0], [193.038498, 609.0], [193.041107, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 132.0653 Da; putative annotation: N/A; putative formula: C3H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_W:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326701", "EXTRACTSCAN": "5162", "SCANS": "5162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-1890000000-db90ecb58550f7cd07d0"}, "peaks": [[63.9618, 107.0], [65.899101, 50.0], [77.283699, 51.0], [96.960503, 66.0], [108.988998, 71.0], [126.067299, 112.0], [139.993301, 89.0], [141.002106, 284.0], [144.029602, 82.0], [151.026199, 524.0], [152.9785, 116.0], [155.890503, 53.0], [164.075699, 81.0], [173.092697, 402.0], [179.2276, 57.0], [183.914093, 73.0], [186.992599, 222.0], [198.058899, 132.0], [202.965195, 214.0], [214.987701, 999.0], [215.104095, 824.0], [215.991592, 72.0], [216.106903, 59.0], [236.867401, 73.0], [283.140289, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 174.0164 Da; putative annotation: N/A; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326702", "EXTRACTSCAN": "5163", "SCANS": "5163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5907000000-6a5c036ceb015b7673df"}, "peaks": [[59.013599, 93.0], [71.013802, 99.0], [80.742897, 35.0], [88.773201, 36.0], [89.024399, 349.0], [90.4263, 33.0], [92.065102, 64.0], [101.024101, 103.0], [102.011902, 35.0], [113.024597, 54.0], [119.035004, 205.0], [129.019196, 34.0], [142.327301, 31.0], [142.998703, 148.0], [143.034897, 53.0], [149.044998, 41.0], [149.102707, 38.0], [161.044693, 54.0], [173.008698, 55.0], [179.055801, 375.0], [185.055801, 44.0], [307.535797, 35.0], [341.108795, 999.0], [506.520905, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 538.1805 Da; putative annotation: N/A; putative formula: C27H31N4O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326703", "EXTRACTSCAN": "5164", "SCANS": "5164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-2902000000-18a043b3d4e3d6c0ccb3"}, "peaks": [[57.034302, 11.0], [59.013599, 71.0], [71.013702, 27.0], [75.008598, 59.0], [85.029404, 198.0], [87.008499, 26.0], [89.024399, 14.0], [95.013802, 62.0], [99.008698, 90.0], [103.003601, 77.0], [111.008698, 10.0], [113.024399, 999.0], [115.003601, 24.0], [117.019203, 57.0], [129.019501, 40.0], [157.014297, 32.0], [165.042694, 47.0], [175.024597, 347.0], [180.066498, 347.0], [356.098785, 649.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 364.1276 Da; putative annotation: N/A; putative formula: C20H21N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326704", "EXTRACTSCAN": "5165", "SCANS": "5165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-16262c0b86bacc3e37d8"}, "peaks": [[79.957001, 32.0], [80.965202, 47.0], [92.063698, 16.0], [212.002304, 999.0], [213.997604, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CELLOBIOSE (delta mass: 140.0583 Da; putative annotation: N/A; putative formula: C6H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326705", "EXTRACTSCAN": "5166", "SCANS": "5166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-a52bea1de5d6fcdfb104"}, "peaks": [[59.013599, 52.0], [71.013702, 99.0], [73.029404, 102.0], [83.013603, 28.0], [89.0243, 166.0], [95.014, 12.0], [97.029404, 95.0], [101.0243, 324.0], [113.0243, 59.0], [115.039803, 35.0], [119.035004, 78.0], [125.0243, 16.0], [131.034302, 15.0], [139.0513, 999.0], [143.034805, 103.0], [161.045395, 497.0], [179.056107, 209.0], [221.066605, 44.0], [263.077515, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305227 Harmine (delta mass: 15.0129 Da; putative annotation: N/A; putative formula: HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_43.POOL.3:scan:658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326706", "EXTRACTSCAN": "5167", "SCANS": "5167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0960000000-9e3b797b5b3d26a00d5a"}, "peaks": [[59.0144, 25.0], [60.975498, 45.0], [61.989498, 22.0], [77.041496, 21.0], [79.018898, 32.0], [79.959702, 21.0], [92.036797, 18.0], [93.0336, 27.0], [106.044601, 24.0], [108.022202, 418.0], [109.025497, 40.0], [126.900703, 25.0], [127.893204, 14.0], [128.009201, 32.0], [129.072693, 30.0], [133.029602, 34.0], [134.036194, 39.0], [134.922699, 29.0], [135.045898, 61.0], [136.938797, 16.0], [137.015793, 17.0], [139.122498, 19.0], [139.897003, 19.0], [141.072601, 34.0], [148.9758, 17.0], [149.062393, 77.0], [153.076797, 25.0], [155.089005, 43.0], [157.068298, 31.0], [164.013794, 18.0], [165.073807, 39.0], [166.033493, 50.0], [167.085999, 74.0], [167.095993, 21.0], [169.068298, 75.0], [181.066406, 34.0], [182.073898, 50.0], [182.504898, 21.0], [183.081894, 382.0], [184.084702, 60.0], [193.060806, 14.0], [193.072906, 28.0], [195.044601, 31.0], [196.054596, 26.0], [209.060806, 30.0], [209.198105, 15.0], [210.068497, 162.0], [211.078293, 999.0], [212.076202, 130.0], [226.100693, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyacetophenone (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326707", "EXTRACTSCAN": "5168", "SCANS": "5168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-cbed1a5b1136f5431cc4"}, "peaks": [[81.035797, 57.0], [91.020302, 112.0], [93.033096, 13.0], [95.052101, 19.0], [107.014801, 56.0], [107.051804, 58.0], [107.679802, 37.0], [108.022903, 999.0], [108.6838, 10.0], [109.030403, 454.0], [123.045197, 53.0], [124.0243, 15.0], [135.010803, 11.0], [136.016296, 31.0], [150.031799, 28.0], [151.0401, 466.0], [153.015701, 41.0], [195.036102, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Quinolinediol (delta mass: 2.0167 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:1842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326708", "EXTRACTSCAN": "5169", "SCANS": "5169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-e1f90c66576394ae6e4c"}, "peaks": [[89.041801, 15.0], [91.056297, 22.0], [104.051804, 26.0], [105.020699, 10.0], [108.047203, 18.0], [116.051399, 24.0], [119.051804, 125.0], [120.046997, 67.0], [131.037003, 106.0], [132.045395, 110.0], [134.059998, 14.0], [144.043396, 63.0], [158.024002, 42.0], [159.033997, 108.0], [159.528702, 20.0], [160.039993, 999.0], [161.544998, 12.0], [162.059006, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 211.0426 Da; putative annotation: N/A; putative formula: C8H11N3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326709", "EXTRACTSCAN": "5170", "SCANS": "5170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0191200000-423ea17b33a7fe02291a"}, "peaks": [[59.013901, 21.0], [75.009102, 29.0], [81.658302, 12.0], [95.931297, 13.0], [99.008698, 28.0], [113.024498, 23.0], [127.158997, 14.0], [134.9785, 11.0], [139.003403, 15.0], [140.463806, 11.0], [143.035507, 17.0], [157.013596, 25.0], [171.030502, 12.0], [177.076996, 38.0], [187.280502, 11.0], [202.068497, 13.0], [202.078598, 999.0], [203.082306, 136.0], [219.1035, 18.0], [307.082794, 13.0], [351.109009, 24.0], [369.082214, 20.0], [369.116302, 38.0], [395.061615, 17.0], [395.099396, 30.0], [413.069305, 87.0], [413.109589, 219.0], [413.144897, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 215.0435 Da; putative annotation: N/A; putative formula: C9H13NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_98NEG:scan:3964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326710", "EXTRACTSCAN": "5171", "SCANS": "5171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-4902000000-b1aad738db18f1f734de"}, "peaks": [[52.511101, 32.0], [52.770699, 31.0], [60.4814, 32.0], [61.988602, 61.0], [68.765503, 35.0], [71.014, 56.0], [75.009102, 49.0], [82.812599, 39.0], [85.029999, 364.0], [85.490303, 36.0], [87.009201, 59.0], [93.228897, 40.0], [95.014297, 153.0], [99.009201, 86.0], [103.004402, 47.0], [112.720299, 37.0], [113.0252, 999.0], [115.0047, 46.0], [151.041199, 555.0], [157.015198, 51.0], [157.295502, 35.0], [175.026505, 227.0], [191.947693, 47.0], [204.007202, 41.0], [214.056305, 99.0], [233.376907, 41.0], [306.419891, 35.0], [327.075104, 483.0], [390.089294, 43.0], [390.49231, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 519.5051 Da; putative annotation: N/A; putative formula: C34H65NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.561000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:14008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326711", "EXTRACTSCAN": "5172", "SCANS": "5172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kar-9460010000-692ad46419364045c5f2"}, "peaks": [[51.273499, 21.0], [52.929001, 24.0], [56.4161, 22.0], [57.034599, 30.0], [59.013599, 999.0], [63.764301, 20.0], [64.685402, 20.0], [67.3144, 19.0], [71.013603, 431.0], [73.029404, 38.0], [78.958702, 242.0], [83.013702, 41.0], [85.029198, 104.0], [89.024101, 640.0], [95.013901, 33.0], [96.9692, 32.0], [101.0242, 378.0], [113.0242, 199.0], [115.147003, 19.0], [119.034798, 210.0], [119.197197, 25.0], [139.896194, 24.0], [143.034805, 39.0], [152.995804, 315.0], [178.277298, 25.0], [178.292404, 26.0], [179.056198, 27.0], [237.222794, 237.0], [254.249496, 106.0], [255.233704, 93.0], [263.239502, 58.0], [279.23349, 153.0], [280.233704, 33.0], [280.265411, 386.0], [281.249298, 310.0], [283.264709, 363.0], [296.260895, 80.0], [419.257904, 41.0], [488.484985, 60.0], [506.500793, 47.0], [536.506592, 252.0], [550.747009, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 118.063 Da; putative annotation: N/A; putative formula: C5H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326712", "EXTRACTSCAN": "5173", "SCANS": "5173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9510000000-ef5905d563445973a69f"}, "peaks": [[59.0131, 999.0], [71.013, 639.0], [71.017601, 25.0], [73.028603, 76.0], [83.013298, 50.0], [85.028603, 182.0], [89.023499, 394.0], [95.012901, 61.0], [101.023399, 338.0], [106.531799, 24.0], [113.023399, 220.0], [118.227798, 22.0], [119.033897, 126.0], [135.056595, 20.0], [135.065201, 236.0], [139.185394, 20.0], [143.034195, 41.0], [161.044098, 78.0], [173.541794, 327.0], [179.054794, 63.0], [215.279205, 21.0], [289.236511, 20.0], [296.395599, 22.0], [297.117706, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 248.1768 Da; putative annotation: N/A; putative formula: C10H25N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:2293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326713", "EXTRACTSCAN": "5174", "SCANS": "5174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y6-8900100000-84be69d9565bb247f67c"}, "peaks": [[59.0107, 23.0], [59.013699, 702.0], [61.3936, 14.0], [62.364799, 13.0], [62.474098, 13.0], [68.995598, 30.0], [69.180298, 17.0], [71.013901, 353.0], [72.989098, 31.0], [72.993103, 764.0], [73.029503, 165.0], [75.008797, 61.0], [83.013702, 17.0], [85.029602, 402.0], [86.405197, 14.0], [87.008797, 200.0], [89.024399, 242.0], [95.013702, 67.0], [96.612099, 28.0], [99.008904, 36.0], [100.003899, 131.0], [101.0243, 235.0], [103.0037, 194.0], [103.920403, 22.0], [112.985703, 87.0], [113.024498, 883.0], [114.027603, 22.0], [129.019501, 76.0], [131.035095, 196.0], [133.014694, 109.0], [157.014206, 30.0], [163.024597, 31.0], [167.945297, 15.0], [174.956497, 76.0], [175.024994, 73.0], [186.016296, 102.0], [193.035706, 999.0], [194.039597, 25.0], [203.180298, 17.0], [253.009903, 17.0], [257.002594, 19.0], [265.182495, 21.0], [285.07959, 28.0], [299.081909, 22.0], [304.916504, 24.0], [352.093597, 19.0], [374.066803, 32.0], [441.214813, 365.0], [441.281006, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 825.3849 Da; putative annotation: N/A; putative formula: C47H51N7O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1000.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN12d:scan:7118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326714", "EXTRACTSCAN": "5175", "SCANS": "5175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-3450e2a4495b96204437"}, "peaks": [[71.0121, 67.0], [72.991402, 188.0], [75.007004, 130.0], [85.027702, 308.0], [86.031097, 31.0], [87.007004, 36.0], [89.022598, 22.0], [92.1922, 12.0], [95.012199, 93.0], [99.007004, 14.0], [99.043098, 13.0], [101.022598, 26.0], [103.002098, 77.0], [105.017799, 13.0], [112.986397, 11.0], [113.022797, 999.0], [114.0261, 128.0], [115.002098, 15.0], [116.9813, 97.0], [127.038399, 23.0], [129.0177, 18.0], [131.033401, 23.0], [133.012497, 26.0], [157.012802, 11.0], [158.991898, 21.0], [171.028793, 13.0], [175.023407, 314.0], [176.026901, 43.0], [193.034195, 180.0], [194.037903, 23.0], [233.029404, 40.0], [234.033493, 13.0], [309.044586, 14.0], [440.326202, 16.0], [664.380615, 11.0], [839.404785, 18.0], [840.408386, 62.0], [896.382324, 14.0], [898.412415, 38.0], [956.421021, 52.0], [1000.416809, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Quinolinediol (delta mass: 61.7978 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.838000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0055_MX746106_negBA_38-038:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326715", "EXTRACTSCAN": "5176", "SCANS": "5176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-6f7ba659aacd8f9d028c"}, "peaks": [[41.996899, 14.0], [91.0159, 202.0], [104.048698, 53.0], [108.042999, 76.0], [131.035095, 109.0], [132.040894, 170.0], [134.025208, 48.0], [134.057907, 68.0], [150.054092, 159.0], [159.029495, 35.0], [160.037994, 999.0], [162.016907, 186.0], [166.859299, 22.0], [176.029099, 17.0], [176.041199, 12.0], [178.050598, 29.0], [203.829407, 31.0], [222.041794, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 205.011 Da; putative annotation: N/A; putative formula: C10H8NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326716", "EXTRACTSCAN": "5177", "SCANS": "5177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0091500000-9e591715fb3148088406"}, "peaks": [[62.231998, 11.0], [65.738602, 11.0], [68.572899, 12.0], [69.688599, 11.0], [74.080101, 11.0], [78.725899, 10.0], [79.751602, 12.0], [83.102402, 11.0], [86.024597, 14.0], [87.008904, 11.0], [145.101898, 13.0], [152.359604, 11.0], [169.0634, 11.0], [202.068497, 15.0], [202.078705, 999.0], [203.082306, 164.0], [254.490997, 13.0], [275.129211, 18.0], [319.114105, 17.0], [319.131195, 15.0], [319.151703, 14.0], [339.109497, 13.0], [345.102203, 14.0], [363.079315, 20.0], [363.112488, 77.0], [363.145813, 18.0], [389.092987, 27.0], [407.063812, 75.0], [407.103302, 424.0], [407.137787, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of phloretin CollisionEnergy:102040 (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:21386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326717", "EXTRACTSCAN": "5178", "SCANS": "5178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1950000000-d6ef91dc0de34cbab0e8"}, "peaks": [[57.0331, 16.0], [61.9869, 61.0], [65.0019, 17.0], [81.033203, 147.0], [83.012398, 52.0], [93.033203, 115.0], [107.012398, 15.0], [119.049004, 142.0], [119.945602, 16.0], [120.052498, 10.0], [123.034599, 11.0], [123.0439, 374.0], [124.047203, 24.0], [125.023201, 116.0], [135.043793, 15.0], [146.9646, 16.0], [149.023193, 13.0], [151.002808, 52.0], [160.9664, 13.0], [167.033997, 901.0], [168.037292, 77.0], [179.034195, 94.0], [189.054901, 30.0], [273.076996, 999.0], [274.080414, 163.0], [295.058411, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326718", "EXTRACTSCAN": "5179", "SCANS": "5179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9404000000-09578172bcc5a0be11cb"}, "peaks": [[58.004601, 19.0], [59.009998, 13.0], [59.012402, 310.0], [61.9869, 42.0], [71.0084, 14.0], [71.012398, 308.0], [72.991699, 26.0], [73.028, 37.0], [75.007401, 30.0], [75.052101, 12.0], [78.957603, 232.0], [85.027901, 53.0], [87.007202, 28.0], [89.023003, 552.0], [96.958702, 385.0], [96.9683, 862.0], [101.023003, 232.0], [102.987602, 24.0], [113.023003, 144.0], [119.033699, 187.0], [130.982407, 56.0], [131.033905, 29.0], [143.033905, 33.0], [146.959793, 52.0], [149.0439, 24.0], [158.977402, 79.0], [161.044098, 43.0], [163.060303, 48.0], [167.018997, 20.0], [174.955093, 133.0], [175.967804, 20.0], [179.055298, 152.0], [181.070801, 198.0], [191.945404, 16.0], [221.0504, 98.0], [222.052505, 18.0], [242.942505, 44.0], [245.053101, 17.0], [263.062805, 37.0], [317.074005, 31.0], [327.093201, 58.0], [343.081604, 31.0], [343.124512, 999.0], [343.544586, 15.0], [344.127686, 108.0], [358.691803, 13.0], [365.095795, 285.0], [366.096191, 67.0], [404.812988, 13.0], [411.102814, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:5 (delta mass: 119.9592 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_3:scan:3632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326719", "EXTRACTSCAN": "5180", "SCANS": "5180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0020000090-706195d8f859d54a3022"}, "peaks": [[98.167603, 16.0], [98.174004, 17.0], [173.410507, 15.0], [173.425095, 18.0], [202.078796, 140.0], [215.496307, 13.0], [241.011993, 57.0], [281.249786, 25.0], [303.233612, 50.0], [415.930908, 12.0], [417.242798, 43.0], [579.293213, 60.0], [683.208801, 14.0], [883.534607, 999.0], [884.536499, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00206 PE 40:6 (delta mass: 81.9966 Da; putative annotation: N/A; putative formula: C4H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "872.536000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:14812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326720", "EXTRACTSCAN": "5181", "SCANS": "5181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-2396000300-61244661c35abb67347b"}, "peaks": [[69.032997, 12.0], [76.016296, 14.0], [78.957497, 234.0], [96.967903, 16.0], [107.084801, 16.0], [121.100403, 15.0], [121.999496, 16.0], [135.116196, 13.0], [140.009903, 161.0], [140.022202, 12.0], [141.014893, 27.0], [152.994095, 22.0], [168.041199, 42.0], [177.162903, 16.0], [191.178802, 10.0], [196.036102, 126.0], [229.194595, 66.0], [241.009995, 17.0], [249.183899, 13.0], [269.247406, 11.0], [281.247589, 28.0], [283.265198, 999.0], [284.271393, 28.0], [327.230988, 864.0], [328.235901, 34.0], [462.293793, 17.0], [480.307007, 111.0], [790.534424, 382.0], [791.536804, 33.0], [797.650879, 11.0], [798.642029, 13.0], [872.541199, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 146.0362 Da; putative annotation: N/A; putative formula: C3H7N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Final:scan:10546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326721", "EXTRACTSCAN": "5182", "SCANS": "5182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-1913000000-f8fa264667b51cec5579"}, "peaks": [[59.0131, 19.0], [71.0131, 19.0], [83.049797, 127.0], [89.023903, 11.0], [91.914001, 15.0], [93.034203, 29.0], [109.029198, 32.0], [117.034302, 13.0], [119.050003, 62.0], [120.053299, 10.0], [121.029297, 157.0], [145.029297, 999.0], [146.0327, 101.0], [161.060593, 47.0], [163.039902, 136.0], [177.055695, 28.0], [187.039902, 204.0], [188.043701, 17.0], [189.091995, 46.0], [205.050507, 28.0], [205.086899, 229.0], [206.090195, 28.0], [277.071594, 15.0], [295.082306, 57.0], [311.128815, 568.0], [312.132385, 131.0], [443.168915, 12.0], [461.182404, 12.0], [607.217529, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 298.1864 Da; putative annotation: N/A; putative formula: C11H22N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:11009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326722", "EXTRACTSCAN": "5183", "SCANS": "5183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-6879000000-35b16e724d3758598f33"}, "peaks": [[57.0336, 67.0], [58.5187, 48.0], [59.013, 190.0], [60.576401, 59.0], [62.311298, 49.0], [66.140701, 54.0], [66.284302, 53.0], [66.6213, 66.0], [71.013, 92.0], [72.203201, 59.0], [82.625999, 59.0], [83.049599, 880.0], [84.053001, 76.0], [84.562103, 57.0], [89.024101, 207.0], [91.913002, 172.0], [101.024101, 175.0], [101.060204, 60.0], [109.029404, 135.0], [112.985603, 118.0], [115.076302, 81.0], [121.029297, 733.0], [122.0327, 199.0], [144.2948, 61.0], [147.045197, 272.0], [148.048706, 80.0], [161.060806, 89.0], [169.014404, 127.0], [169.437393, 62.0], [170.103302, 77.0], [171.1026, 166.0], [189.091904, 527.0], [196.290298, 60.0], [205.086899, 888.0], [206.090103, 693.0], [207.093002, 68.0], [216.299301, 71.0], [229.144897, 69.0], [253.092804, 563.0], [257.928894, 67.0], [298.147186, 72.0], [311.128906, 583.0], [327.123993, 597.0], [327.217896, 999.0], [328.127197, 668.0], [328.221405, 214.0], [330.1315, 71.0], [426.714111, 61.0], [474.18689, 75.0], [566.439575, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 344.2188 Da; putative annotation: N/A; putative formula: C22H34O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:10781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326723", "EXTRACTSCAN": "5184", "SCANS": "5184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3549000000-bbaaacea129e9aee9423"}, "peaks": [[56.583, 18.0], [68.614197, 20.0], [83.047501, 47.0], [83.049797, 438.0], [83.425301, 24.0], [91.539101, 24.0], [91.912903, 31.0], [93.034103, 43.0], [103.729202, 25.0], [109.029297, 68.0], [113.814903, 25.0], [121.029404, 323.0], [122.032799, 63.0], [125.3106, 22.0], [136.880707, 24.0], [148.907104, 23.0], [152.344498, 22.0], [164.258804, 24.0], [168.249603, 27.0], [169.014297, 54.0], [189.055695, 25.0], [189.091904, 183.0], [205.086899, 527.0], [206.090805, 66.0], [230.705994, 25.0], [239.612701, 25.0], [243.858597, 24.0], [255.159698, 28.0], [293.390808, 24.0], [296.82309, 27.0], [311.128815, 999.0], [311.147186, 31.0], [312.132111, 234.0], [313.885406, 26.0], [342.143005, 30.0], [343.212402, 165.0], [344.21759, 28.0], [355.1185, 29.0], [371.735107, 26.0], [417.952087, 27.0], [462.229095, 26.0], [474.729309, 27.0], [478.663513, 33.0], [541.509277, 23.0], [589.352295, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 316.0724 Da; putative annotation: N/A; putative formula: C14H13N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:10966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326724", "EXTRACTSCAN": "5185", "SCANS": "5185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-6955000000-6c7173c1fa579705666b"}, "peaks": [[51.810501, 77.0], [54.0266, 78.0], [57.053902, 76.0], [58.4361, 90.0], [58.982201, 85.0], [60.1525, 90.0], [61.533298, 73.0], [61.569099, 97.0], [62.275002, 94.0], [67.638298, 81.0], [77.930199, 101.0], [83.049896, 209.0], [87.331299, 102.0], [91.913696, 345.0], [101.899597, 100.0], [102.851501, 91.0], [109.029602, 153.0], [112.985603, 561.0], [121.029503, 323.0], [136.674194, 128.0], [140.020401, 98.0], [147.045197, 124.0], [155.035004, 120.0], [163.739105, 101.0], [169.014496, 183.0], [179.071396, 173.0], [205.086807, 999.0], [206.090805, 129.0], [216.339005, 95.0], [242.703796, 105.0], [300.99881, 164.0], [327.123108, 866.0], [328.12619, 176.0], [335.670898, 104.0], [457.579193, 128.0], [476.301514, 109.0], [622.441284, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 336.142 Da; putative annotation: N/A; putative formula: C14H24O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:10450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326725", "EXTRACTSCAN": "5186", "SCANS": "5186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-3947000000-afe6ac61b0a7ad0bc9d2"}, "peaks": [[52.190601, 44.0], [55.4189, 51.0], [56.236099, 54.0], [59.0131, 80.0], [69.803703, 65.0], [69.929901, 55.0], [73.210098, 53.0], [83.049896, 210.0], [88.934898, 58.0], [89.023804, 77.0], [91.9142, 97.0], [93.659103, 52.0], [97.029297, 200.0], [102.151703, 55.0], [109.029404, 152.0], [111.081596, 100.0], [111.697998, 57.0], [112.985802, 87.0], [113.544502, 61.0], [116.928497, 76.0], [119.858704, 55.0], [121.029404, 303.0], [123.452202, 60.0], [123.656898, 55.0], [137.160995, 57.0], [143.866898, 59.0], [147.045395, 117.0], [157.247406, 69.0], [159.664902, 63.0], [163.0569, 55.0], [169.013702, 72.0], [171.405197, 64.0], [173.081802, 508.0], [176.171906, 59.0], [179.071396, 97.0], [197.082596, 128.0], [197.242004, 63.0], [199.305298, 57.0], [205.086899, 997.0], [206.090302, 107.0], [215.092499, 84.0], [276.015106, 66.0], [287.827209, 67.0], [309.113495, 547.0], [320.515808, 66.0], [327.12381, 999.0], [328.127106, 329.0], [337.5896, 67.0], [633.996582, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 278.1362 Da; putative annotation: N/A; putative formula: C12H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:11116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326726", "EXTRACTSCAN": "5187", "SCANS": "5187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5659000000-4fc970a4a970978c5cf0"}, "peaks": [[55.369801, 59.0], [56.814201, 68.0], [58.8773, 65.0], [59.013, 82.0], [61.282001, 60.0], [71.938004, 66.0], [72.401901, 69.0], [83.049698, 155.0], [89.396896, 72.0], [91.914398, 90.0], [101.060699, 97.0], [109.1642, 76.0], [112.985497, 276.0], [118.596298, 79.0], [121.029297, 215.0], [147.044998, 88.0], [179.071503, 98.0], [205.086807, 576.0], [253.093002, 108.0], [291.96579, 80.0], [295.51181, 94.0], [327.124115, 999.0], [328.127289, 215.0], [331.294312, 86.0], [415.1716, 94.0], [588.653015, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Myricanol (delta mass: 495.2335 Da; putative annotation: N/A; putative formula: C23H37N5O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "852.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_GG11_01_8247:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326727", "EXTRACTSCAN": "5188", "SCANS": "5188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-b8883bc93bd6424cb1f7"}, "peaks": [[173.058701, 13.0], [178.6707, 11.0], [203.014694, 11.0], [211.077194, 13.0], [227.142502, 93.0], [271.128815, 10.0], [283.092194, 11.0], [283.134003, 50.0], [297.112488, 15.0], [299.128296, 82.0], [311.139893, 10.0], [327.122314, 484.0], [328.125214, 31.0], [342.147705, 253.0], [343.150513, 25.0], [357.17041, 999.0], [358.173004, 69.0], [361.012299, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (7-Hydroxy-7-methyl-8-oxo-3-propyl-5,6-dihydro-1H-isochromen-6-yl) 2-hydroxy-4-methoxy-6-methylbenzoate (delta mass: 402.1755 Da; putative annotation: N/A; putative formula: C19H27N6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G4_GG4_01_8240:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326728", "EXTRACTSCAN": "5189", "SCANS": "5189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsr-0920200000-221d0a4d1d2f0b534d60"}, "peaks": [[121.064598, 25.0], [122.036003, 75.0], [123.043602, 11.0], [123.081398, 35.0], [135.044601, 38.0], [137.059799, 708.0], [139.074997, 15.0], [149.059601, 71.0], [149.094803, 14.0], [165.089798, 51.0], [167.070801, 31.0], [175.110504, 27.0], [176.082794, 21.0], [177.091797, 286.0], [178.100693, 13.0], [180.041199, 44.0], [181.049393, 999.0], [182.053604, 17.0], [191.105896, 52.0], [193.123795, 29.0], [201.090897, 10.0], [204.075104, 11.0], [209.116501, 12.0], [219.101501, 686.0], [220.103699, 24.0], [237.112793, 72.0], [401.1604, 665.0], [402.164886, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 358.2331 Da; putative annotation: N/A; putative formula: C23H34OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326729", "EXTRACTSCAN": "5190", "SCANS": "5190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9500000000-48fdaa385086b4f0a9c1"}, "peaks": [[53.539299, 35.0], [54.364399, 35.0], [55.018902, 79.0], [57.0345, 60.0], [59.011101, 81.0], [59.013901, 999.0], [60.017101, 42.0], [61.018101, 40.0], [66.917099, 39.0], [68.995697, 170.0], [69.034698, 39.0], [71.013901, 766.0], [71.819397, 50.0], [73.029602, 309.0], [74.299301, 43.0], [83.013603, 63.0], [85.029503, 209.0], [89.024597, 457.0], [90.027802, 55.0], [95.014, 47.0], [97.0299, 48.0], [99.008698, 132.0], [100.933601, 193.0], [101.024498, 451.0], [112.985901, 58.0], [113.024902, 185.0], [119.034897, 75.0], [125.024597, 136.0], [131.0354, 84.0], [149.045807, 102.0], [161.045807, 159.0], [165.0923, 308.0], [166.095398, 140.0], [167.096405, 57.0], [167.108505, 149.0], [179.106598, 81.0], [184.084396, 56.0], [201.482605, 55.0], [233.067001, 109.0], [269.482086, 53.0], [290.090515, 53.0], [375.23941, 258.0], [388.986511, 56.0], [466.188202, 59.0], [474.139313, 57.0], [506.191498, 57.0], [507.28241, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 300.157 Da; putative annotation: N/A; putative formula: C15H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326730", "EXTRACTSCAN": "5191", "SCANS": "5191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-060r-9730000000-3a0a6c3a38e7b64fa3eb"}, "peaks": [[57.013199, 54.0], [58.953899, 58.0], [59.0117, 81.0], [59.014, 981.0], [62.944401, 65.0], [64.389603, 66.0], [67.405998, 60.0], [68.990097, 61.0], [71.013901, 832.0], [73.029602, 83.0], [75.709602, 62.0], [85.029404, 122.0], [89.024498, 433.0], [91.459702, 440.0], [100.933296, 120.0], [101.024399, 408.0], [107.050499, 120.0], [113.024498, 126.0], [119.035202, 178.0], [121.050697, 260.0], [121.640701, 73.0], [125.024399, 168.0], [156.742004, 86.0], [161.045502, 222.0], [167.108307, 574.0], [169.014893, 111.0], [173.473007, 83.0], [179.056305, 120.0], [184.281204, 76.0], [198.717606, 83.0], [236.613495, 77.0], [258.141205, 89.0], [283.103088, 999.0], [286.851013, 109.0], [356.856598, 94.0], [359.822998, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 230.0402 Da; putative annotation: N/A; putative formula: C13H10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C6_Hand_swab_Peach_Peach2:scan:700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326731", "EXTRACTSCAN": "5192", "SCANS": "5192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-3fa02b7c6ca7d1b51bbb"}, "peaks": [[59.0131, 17.0], [68.994904, 27.0], [71.013, 11.0], [112.986, 53.0], [123.008202, 59.0], [138.031693, 227.0], [153.055695, 129.0], [166.998703, 38.0], [182.021103, 356.0], [189.055099, 10.0], [197.046906, 999.0], [249.134094, 11.0], [359.098999, 82.0], [427.085785, 23.0], [427.161102, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Oxoprosta-10,12Z,14E-trienoic acid (delta mass: 64.0161 Da; putative annotation: N/A; putative formula: C2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326732", "EXTRACTSCAN": "5193", "SCANS": "5193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0059000000-531e08b25ab70f254599"}, "peaks": [[79.304604, 11.0], [109.066399, 11.0], [113.097702, 11.0], [191.144608, 23.0], [209.119293, 18.0], [219.1763, 54.0], [221.119003, 18.0], [223.134399, 73.0], [235.134598, 51.0], [271.207214, 10.0], [273.223114, 362.0], [275.203613, 13.0], [299.201996, 27.0], [317.213013, 999.0], [331.193115, 12.0], [335.223907, 41.0], [381.187592, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 37.6511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000795:scan:3321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326733", "EXTRACTSCAN": "5194", "SCANS": "5194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0119000000-ad29bc0d7f0599234ec6"}, "peaks": [[59.0116, 32.0], [59.0131, 47.0], [66.210098, 28.0], [71.013298, 13.0], [89.020897, 22.0], [89.024101, 70.0], [101.024002, 16.0], [113.023903, 15.0], [119.034798, 44.0], [123.044998, 29.0], [143.034897, 15.0], [161.045898, 29.0], [179.055695, 150.0], [180.059906, 27.0], [199.018097, 33.0], [215.031693, 39.0], [216.036194, 26.0], [217.028503, 181.0], [255.233795, 19.0], [283.265198, 16.0], [297.244507, 11.0], [303.234192, 35.0], [341.108307, 999.0], [342.111511, 371.0], [343.112701, 81.0], [378.089386, 175.0], [378.30191, 21.0], [379.08139, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Tyrosine (delta mass: 185.0687 Da; putative annotation: N/A; putative formula: C8H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:2246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326734", "EXTRACTSCAN": "5195", "SCANS": "5195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1901000000-9195bda21db52d9bfbf2"}, "peaks": [[72.0093, 62.0], [74.025002, 33.0], [93.035301, 146.0], [106.043503, 15.0], [107.0513, 14.0], [108.023102, 18.0], [119.051102, 110.0], [163.039001, 127.0], [180.064697, 999.0], [365.135315, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 454.074 Da; putative annotation: N/A; putative formula: C17H22N6OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326735", "EXTRACTSCAN": "5196", "SCANS": "5196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-6900010000-24230de978c528a9c315"}, "peaks": [[59.012299, 465.0], [71.012497, 773.0], [72.408897, 135.0], [86.925102, 145.0], [89.0233, 999.0], [94.923401, 178.0], [101.023102, 443.0], [102.517502, 154.0], [113.023201, 421.0], [116.588997, 147.0], [119.033798, 286.0], [128.0345, 231.0], [128.958298, 811.0], [145.429596, 136.0], [146.595001, 153.0], [161.0457, 185.0], [179.055603, 575.0], [183.773102, 157.0], [278.201996, 153.0], [387.578613, 185.0], [413.009308, 199.0], [458.756012, 173.0], [503.162292, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 250.0857 Da; putative annotation: N/A; putative formula: C14H10N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:8453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326736", "EXTRACTSCAN": "5197", "SCANS": "5197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-9480300600-bb8c9e25c9061cebd80f"}, "peaks": [[52.365101, 31.0], [68.996803, 82.0], [78.953102, 39.0], [78.957703, 999.0], [91.017601, 36.0], [96.968399, 88.0], [101.5214, 34.0], [109.027496, 34.0], [137.022507, 44.0], [138.031097, 30.0], [165.018097, 97.0], [166.025696, 35.0], [177.018097, 55.0], [178.197205, 39.0], [179.033203, 59.0], [181.012894, 35.0], [193.012802, 95.0], [194.019806, 28.0], [194.096893, 33.0], [205.012802, 302.0], [207.0289, 878.0], [249.076904, 93.0], [471.274902, 489.0], [648.217896, 39.0], [721.357605, 693.0], [721.462585, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 535.4961 Da; putative annotation: N/A; putative formula: C34H65NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.552000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:9371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326737", "EXTRACTSCAN": "5198", "SCANS": "5198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r7i-9310020100-301ec760cac89269a80a"}, "peaks": [[53.5826, 55.0], [59.0098, 95.0], [59.012501, 999.0], [60.422501, 53.0], [69.720703, 59.0], [71.012497, 602.0], [78.957703, 327.0], [85.027802, 93.0], [87.411499, 63.0], [89.023102, 405.0], [92.231201, 57.0], [95.2631, 63.0], [101.023003, 283.0], [112.983803, 66.0], [113.022903, 126.0], [119.033203, 233.0], [137.701797, 55.0], [143.033203, 82.0], [161.043503, 83.0], [179.054794, 90.0], [225.221802, 80.0], [255.231903, 104.0], [267.531006, 63.0], [271.227814, 82.0], [296.259491, 85.0], [534.486816, 563.0], [552.497314, 274.0], [646.479675, 64.0], [714.545715, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 375.2263 Da; putative annotation: N/A; putative formula: C19H37NO2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326738", "EXTRACTSCAN": "5199", "SCANS": "5199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-544a23518cafaaece6cb"}, "peaks": [[80.049103, 13.0], [81.033096, 66.0], [82.028297, 321.0], [83.048698, 12.0], [84.043999, 38.0], [85.028, 50.0], [92.049004, 53.0], [94.028297, 111.0], [98.059402, 14.0], [107.036201, 34.0], [108.043999, 875.0], [109.028198, 26.0], [109.047501, 12.0], [110.023201, 36.0], [110.059601, 47.0], [111.0438, 15.0], [112.039001, 259.0], [124.039001, 76.0], [126.054802, 53.0], [134.023499, 10.0], [136.039093, 999.0], [137.042496, 19.0], [198.039902, 244.0], [198.111694, 26.0], [287.168488, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 344.22 Da; putative annotation: N/A; putative formula: C18H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326739", "EXTRACTSCAN": "5200", "SCANS": "5200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-2901000000-20e8647d6c0c6d673aa3"}, "peaks": [[81.033096, 72.0], [82.0233, 13.0], [82.028297, 362.0], [83.048599, 27.0], [84.043999, 33.0], [85.028, 47.0], [92.049103, 52.0], [94.028397, 104.0], [95.012497, 16.0], [97.064301, 12.0], [98.023499, 11.0], [98.0597, 16.0], [107.036003, 42.0], [108.043999, 958.0], [109.028099, 32.0], [110.0233, 36.0], [110.059799, 48.0], [110.984001, 14.0], [111.043503, 20.0], [112.039001, 244.0], [116.070099, 11.0], [122.023499, 13.0], [124.039101, 74.0], [126.055, 56.0], [136.039093, 999.0], [168.030594, 12.0], [171.101501, 53.0], [198.039902, 237.0], [201.113495, 14.0], [209.117493, 29.0], [229.144196, 23.0], [325.201691, 14.0], [343.170502, 20.0], [343.212585, 517.0], [397.540192, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 118.0841 Da; putative annotation: N/A; putative formula: C3H10N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:3525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326740", "EXTRACTSCAN": "5201", "SCANS": "5201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-9273000000-964281c35e2fdba0a77e"}, "peaks": [[78.943398, 16.0], [78.957497, 886.0], [96.967903, 343.0], [135.029404, 283.0], [138.030304, 24.0], [138.977798, 16.0], [139.0383, 13.0], [150.978195, 41.0], [161.043793, 17.0], [192.989395, 18.0], [210.999405, 999.0], [212.003403, 21.0], [215.102097, 16.0], [221.091904, 27.0], [265.116699, 26.0], [301.091003, 21.0], [347.037292, 437.0], [347.140106, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 385.0432 Da; putative annotation: N/A; putative formula: C18H11NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:4_Schmitt_Kopplin_C_Neg_MS2_1_28_07_2021:scan:132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326741", "EXTRACTSCAN": "5202", "SCANS": "5202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0007900200-33798798c5cdb6314818"}, "peaks": [[78.958099, 84.0], [78.9608, 42.0], [168.394302, 42.0], [210.998093, 42.0], [211.005493, 42.0], [211.0233, 42.0], [214.667603, 42.0], [245.049194, 42.0], [246.971405, 42.0], [312.765686, 42.0], [312.778412, 42.0], [312.944397, 42.0], [345.961395, 84.0], [362.01239, 84.0], [362.039612, 42.0], [362.049286, 881.0], [362.055115, 462.0], [362.062805, 84.0], [362.064789, 84.0], [362.068695, 168.0], [362.089996, 42.0], [362.220093, 42.0], [362.721313, 42.0], [363.059601, 42.0], [363.180115, 42.0], [363.399902, 44.0], [363.553589, 42.0], [363.872803, 42.0], [366.753387, 42.0], [366.759308, 42.0], [384.035797, 44.0], [390.838593, 42.0], [445.994202, 86.0], [463.95871, 86.0], [463.974091, 86.0], [463.978485, 86.0], [463.980713, 86.0], [463.996094, 999.0], [464.002686, 655.0], [464.009308, 434.0], [464.0159, 258.0], [464.020294, 132.0], [464.029114, 88.0], [619.447571, 44.0], [747.070984, 84.0], [747.076477, 84.0], [747.087708, 126.0], [747.09613, 252.0], [747.107178, 126.0], [747.148987, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 309.2642 Da; putative annotation: N/A; putative formula: C15H31N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "652.389000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:2678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326742", "EXTRACTSCAN": "5203", "SCANS": "5203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9511001000-e0b4b6ff28473af3278b"}, "peaks": [[55.018299, 10.0], [57.033798, 12.0], [58.005402, 16.0], [59.013199, 999.0], [61.987598, 120.0], [68.994904, 28.0], [71.0131, 632.0], [72.044701, 48.0], [72.992401, 34.0], [73.028503, 33.0], [83.013496, 14.0], [85.028999, 81.0], [87.008202, 46.0], [87.044403, 12.0], [89.0242, 876.0], [95.013397, 49.0], [99.044701, 10.0], [100.040497, 17.0], [100.9608, 12.0], [101.024399, 537.0], [112.985802, 53.0], [113.024696, 300.0], [119.026199, 12.0], [119.034798, 363.0], [125.0242, 13.0], [131.035095, 45.0], [131.070694, 30.0], [143.035202, 62.0], [143.072403, 18.0], [149.0448, 31.0], [155.070801, 11.0], [161.024994, 42.0], [161.046295, 30.0], [179.055298, 137.0], [182.081497, 13.0], [225.223801, 268.0], [225.2435, 14.0], [253.215698, 44.0], [255.234299, 14.0], [270.246002, 17.0], [271.230591, 90.0], [296.261688, 14.0], [326.2677, 648.0], [426.325714, 86.0], [444.335388, 16.0], [606.392212, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 46.0064 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081163:pool_51_MSMS2neg:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326743", "EXTRACTSCAN": "5204", "SCANS": "5204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0001109000-b9c0e7edbb76d5725044"}, "peaks": [[179.0513, 30.0], [179.053497, 52.0], [179.055801, 71.0], [179.058105, 58.0], [179.060303, 35.0], [341.096313, 54.0], [341.102203, 96.0], [341.108185, 129.0], [341.114197, 105.0], [341.120087, 62.0], [341.126099, 23.0], [383.098389, 19.0], [383.105499, 55.0], [383.11261, 94.0], [383.11969, 119.0], [383.126801, 91.0], [383.134003, 53.0], [383.141113, 17.0], [443.117615, 25.0], [443.126404, 54.0], [443.135315, 85.0], [443.144104, 89.0], [443.153015, 59.0], [443.161804, 30.0], [485.130707, 33.0], [485.1409, 57.0], [485.151001, 74.0], [485.161102, 58.0], [485.171295, 34.0], [503.149506, 21.0], [503.160187, 29.0], [503.170898, 25.0], [665.131287, 18.0], [665.147583, 38.0], [665.163879, 131.0], [665.180176, 414.0], [665.196411, 735.0], [665.212708, 999.0], [665.228882, 822.0], [665.245178, 491.0], [665.261475, 184.0], [665.277771, 51.0], [665.294128, 18.0], [666.173584, 37.0], [666.18988, 88.0], [666.206177, 143.0], [666.222473, 162.0], [666.23877, 113.0], [666.255127, 60.0], [666.271423, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 242.0578 Da; putative annotation: N/A; putative formula: C14H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool2_20230523052559:scan:2254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326744", "EXTRACTSCAN": "5205", "SCANS": "5205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-9740000000-0ea3df75bfb462174bf9"}, "peaks": [[57.033501, 62.0], [59.012798, 259.0], [66.921097, 21.0], [67.018204, 21.0], [71.012802, 127.0], [73.028503, 25.0], [75.007698, 88.0], [85.028397, 651.0], [87.007797, 65.0], [89.0233, 50.0], [95.012703, 202.0], [96.995201, 19.0], [99.007698, 213.0], [103.002602, 54.0], [104.851196, 20.0], [113.016701, 15.0], [113.0233, 999.0], [113.032402, 43.0], [115.0028, 47.0], [117.018501, 118.0], [129.018295, 74.0], [139.7556, 22.0], [152.831894, 23.0], [175.024506, 109.0], [180.193497, 23.0], [225.029404, 41.0], [241.0504, 855.0], [279.1362, 24.0], [347.919586, 24.0], [365.54361, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lasalocid (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool3_20230523054253:scan:6100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326745", "EXTRACTSCAN": "5206", "SCANS": "5206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0490060000-013bd9300015896ff57b"}, "peaks": [[65.485497, 22.0], [93.033401, 20.0], [99.080498, 71.0], [121.064903, 114.0], [153.127197, 30.0], [173.096603, 152.0], [174.100098, 14.0], [189.091507, 47.0], [191.1073, 207.0], [192.110596, 15.0], [217.087097, 16.0], [235.097397, 999.0], [236.101105, 88.0], [571.361694, 46.0], [572.367615, 13.0], [589.375183, 535.0], [590.378296, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 946.5918 Da; putative annotation: N/A; putative formula: C55H82N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1303.800000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-3_NEG:scan:5502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326746", "EXTRACTSCAN": "5207", "SCANS": "5207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-39689c30583c73953ebd"}, "peaks": [[179.108704, 22.0], [191.108902, 57.0], [192.117096, 16.0], [230.131195, 17.0], [311.2034, 19.0], [313.218292, 141.0], [339.197815, 98.0], [357.208313, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 43.9907 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240901_NEG_B1:scan:816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326747", "EXTRACTSCAN": "5208", "SCANS": "5208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-1900000000-6b35eed19158c703b80c"}, "peaks": [[57.034698, 21.0], [65.003403, 22.0], [68.998299, 28.0], [83.014198, 214.0], [85.0298, 14.0], [96.9618, 109.0], [107.014198, 30.0], [108.964897, 35.0], [109.030197, 94.0], [111.009399, 18.0], [112.956497, 80.0], [116.929199, 16.0], [124.957001, 52.0], [125.025002, 159.0], [140.951996, 213.0], [151.004395, 306.0], [152.953995, 211.0], [153.020004, 999.0], [153.092606, 13.0], [160.842804, 140.0], [161.843201, 356.0], [162.839905, 392.0], [168.947098, 97.0], [168.963303, 19.0], [179.020203, 19.0], [196.812393, 250.0], [196.865601, 16.0], [196.943893, 56.0], [197.009598, 48.0], [197.082596, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 623.5142 Da; putative annotation: N/A; putative formula: C38H65N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "802.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096927_n:scan:2739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326748", "EXTRACTSCAN": "5209", "SCANS": "5209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9500000100-fc284f53919e8b250cbd"}, "peaks": [[52.651402, 150.0], [53.8713, 158.0], [58.249001, 178.0], [59.012501, 999.0], [62.812, 155.0], [68.049797, 159.0], [71.012299, 644.0], [89.023003, 809.0], [101.023102, 634.0], [113.022903, 238.0], [119.033699, 366.0], [127.570503, 172.0], [160.831696, 201.0], [179.055496, 282.0], [253.2509, 233.0], [322.511108, 225.0], [604.737671, 205.0], [701.572876, 210.0], [732.599976, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 45.0206 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Glu_0_2_neg:scan:13589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326749", "EXTRACTSCAN": "5210", "SCANS": "5210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2900000000-cea9dd86b3afa8739417"}, "peaks": [[59.153301, 121.0], [75.518097, 13.0], [83.172798, 318.0], [97.104301, 50.0], [98.964699, 25.0], [114.861298, 17.0], [125.398399, 11.0], [127.055702, 315.0], [131.993896, 14.0], [140.098099, 22.0], [142.008408, 16.0], [144.997696, 87.0], [157.0858, 59.0], [158.004501, 243.0], [159.016205, 999.0], [160.895905, 112.0], [161.942902, 29.0], [173.1418, 44.0], [175.011795, 74.0], [176.041107, 19.0], [184.111404, 22.0], [185.040604, 251.0], [186.0495, 20.0], [188.193298, 12.0], [203.041, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-indol-4-ol (delta mass: 73.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S030:scan:13967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326750", "EXTRACTSCAN": "5211", "SCANS": "5211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kai-0940000000-3437567f30f844dbe574"}, "peaks": [[104.048599, 592.0], [131.037598, 669.0], [132.044998, 999.0], [201.111206, 414.0], [205.055298, 836.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 741.5688 Da; putative annotation: N/A; putative formula: C49H75NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1458.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC28_MSMS_950_2000:scan:3333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326751", "EXTRACTSCAN": "5212", "SCANS": "5212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0070000900-15300f53a2f01b3e602d"}, "peaks": [[140.0121, 23.0], [196.038406, 20.0], [253.217194, 49.0], [255.2332, 241.0], [256.237091, 22.0], [281.248688, 663.0], [282.252106, 87.0], [283.264008, 29.0], [303.234009, 32.0], [452.27829, 26.0], [688.535095, 14.0], [690.514771, 10.0], [716.524719, 999.0], [717.527527, 252.0], [718.531799, 11.0], [737.533875, 14.0], [766.539917, 62.0], [767.542908, 33.0], [768.547913, 12.0], [1457.021606, 14.0], [1458.088013, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 217.1204 Da; putative annotation: N/A; putative formula: C12H15N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70RZM_BESC-847-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run476:scan:3672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326752", "EXTRACTSCAN": "5213", "SCANS": "5213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8970000000-9bbb94bc07839985eb92"}, "peaks": [[55.618801, 44.0], [59.013199, 186.0], [61.945202, 28.0], [64.638199, 29.0], [67.090302, 28.0], [68.664703, 35.0], [71.013298, 221.0], [79.233498, 30.0], [81.429901, 32.0], [89.024101, 539.0], [89.166496, 32.0], [90.194397, 32.0], [93.964302, 33.0], [101.0242, 154.0], [104.348701, 41.0], [113.0243, 162.0], [119.034798, 272.0], [125.074402, 150.0], [143.035202, 61.0], [153.0961, 34.0], [161.045197, 84.0], [171.119293, 40.0], [179.056, 429.0], [210.422699, 34.0], [216.113297, 999.0], [243.399597, 40.0], [254.283997, 38.0], [362.250702, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 499.2684 Da; putative annotation: N/A; putative formula: C27H37N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1094.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326753", "EXTRACTSCAN": "5214", "SCANS": "5214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0261090000-513e05ad2318e8a35fc9"}, "peaks": [[78.958702, 31.0], [152.990997, 98.0], [152.992798, 214.0], [152.994598, 339.0], [152.996399, 360.0], [152.998199, 240.0], [153.0, 122.0], [153.001801, 34.0], [240.999802, 30.0], [241.003296, 101.0], [241.006897, 199.0], [241.010406, 301.0], [241.014008, 286.0], [241.017502, 181.0], [241.021103, 83.0], [279.219391, 80.0], [279.223785, 241.0], [279.22821, 415.0], [279.232605, 545.0], [279.237091, 429.0], [279.241486, 252.0], [279.245911, 86.0], [280.23111, 31.0], [280.235596, 43.0], [280.23999, 36.0], [315.034088, 54.0], [315.039398, 128.0], [315.044708, 210.0], [315.049988, 238.0], [315.055298, 166.0], [315.060608, 89.0], [415.207397, 42.0], [415.215393, 78.0], [415.223389, 112.0], [415.231506, 100.0], [415.239502, 61.0], [595.237427, 69.0], [595.251099, 234.0], [595.264893, 547.0], [595.278687, 888.0], [595.292419, 999.0], [595.306213, 693.0], [595.320007, 368.0], [595.333679, 107.0], [596.258179, 42.0], [596.271973, 85.0], [596.285828, 131.0], [596.299622, 130.0], [596.313416, 83.0], [596.327271, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 203.9617 Da; putative annotation: N/A; putative formula: C2HN6O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE45:scan:4424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326754", "EXTRACTSCAN": "5215", "SCANS": "5215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-1953000000-66772f6285855026e2b8"}, "peaks": [[50.4034, 20.0], [57.0341, 134.0], [69.646004, 18.0], [102.956802, 33.0], [108.154198, 20.0], [110.415802, 19.0], [146.969299, 23.0], [149.963394, 20.0], [153.468903, 22.0], [161.024399, 999.0], [164.772095, 20.0], [200.360703, 22.0], [223.076599, 23.0], [250.063507, 623.0], [274.527405, 19.0], [278.245392, 19.0], [278.990387, 21.0], [290.799988, 19.0], [307.097687, 382.0], [311.712189, 24.0], [361.626495, 21.0], [393.746613, 19.0], [427.150909, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU098953 Propylparaben|propyl 4-hydroxybenzoate (delta mass: 376.206 Da; putative annotation: N/A; putative formula: C24H29N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_503:scan:7289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326755", "EXTRACTSCAN": "5216", "SCANS": "5216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8900000000-62cc5a8f553293087298"}, "peaks": [[50.126099, 35.0], [54.206402, 37.0], [55.757099, 40.0], [57.8326, 44.0], [60.205002, 42.0], [61.614399, 37.0], [66.5588, 42.0], [70.570198, 40.0], [76.9244, 40.0], [84.533699, 41.0], [91.0187, 71.0], [91.908302, 78.0], [92.026604, 57.0], [93.0345, 999.0], [95.013802, 339.0], [108.021797, 314.0], [136.016693, 735.0], [137.024506, 566.0], [163.332001, 48.0], [179.071793, 503.0], [275.615906, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 127.0237 Da; putative annotation: N/A; putative formula: CHN7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:5034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326756", "EXTRACTSCAN": "5217", "SCANS": "5217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-e767c054a3b809935612"}, "peaks": [[61.664299, 13.0], [65.292397, 12.0], [75.007103, 114.0], [85.027603, 17.0], [87.007103, 20.0], [99.007103, 63.0], [115.870399, 14.0], [124.703102, 13.0], [129.0177, 255.0], [139.4272, 16.0], [141.650497, 13.0], [166.052505, 32.0], [177.039398, 18.0], [186.309097, 14.0], [195.049805, 999.0], [272.062897, 22.0], [307.765991, 14.0], [322.077606, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 370.1125 Da; putative annotation: N/A; putative formula: C14H18N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096881_n:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326757", "EXTRACTSCAN": "5218", "SCANS": "5218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fas-9714000000-772769bbf556ceb36d8f"}, "peaks": [[57.497799, 184.0], [59.012299, 395.0], [61.429501, 194.0], [66.156303, 190.0], [71.012199, 358.0], [87.007599, 256.0], [89.022903, 483.0], [96.958702, 999.0], [101.023003, 574.0], [113.022797, 244.0], [119.034203, 260.0], [135.633499, 218.0], [155.415802, 227.0], [167.724396, 206.0], [179.055405, 669.0], [231.75, 221.0], [245.340103, 205.0], [341.10849, 279.0], [380.648987, 268.0], [383.120514, 822.0], [387.5271, 294.0], [428.830902, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 177.0423 Da; putative annotation: N/A; putative formula: C9H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326758", "EXTRACTSCAN": "5219", "SCANS": "5219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06yd-5910000000-ec88af455a321c7e9374"}, "peaks": [[55.839699, 89.0], [55.871601, 92.0], [57.202499, 77.0], [59.012501, 730.0], [71.012199, 444.0], [72.9916, 446.0], [73.027901, 162.0], [83.518204, 87.0], [85.028, 620.0], [89.022797, 175.0], [95.012398, 155.0], [96.306801, 98.0], [101.022797, 189.0], [102.857697, 92.0], [103.002197, 345.0], [103.302498, 95.0], [113.023003, 837.0], [123.030899, 165.0], [127.050003, 221.0], [131.033798, 152.0], [138.054703, 813.0], [145.060699, 999.0], [148.039505, 183.0], [156.044296, 190.0], [166.049698, 196.0], [179.021301, 124.0], [193.0336, 483.0], [194.044693, 627.0], [222.113297, 104.0], [228.055405, 153.0], [256.049805, 394.0], [302.11499, 139.0], [306.086914, 156.0], [370.077698, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 242.1059 Da; putative annotation: N/A; putative formula: C14H14N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:3356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326759", "EXTRACTSCAN": "5220", "SCANS": "5220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06yc-9720100000-b709dcec473d437b2a9a"}, "peaks": [[55.969501, 86.0], [59.0126, 665.0], [61.319599, 80.0], [70.921997, 87.0], [71.012497, 295.0], [72.991798, 829.0], [73.028099, 286.0], [85.027802, 515.0], [88.342796, 95.0], [89.023003, 414.0], [91.805901, 90.0], [95.012299, 158.0], [101.022903, 222.0], [103.002502, 355.0], [113.023201, 999.0], [131.033905, 213.0], [175.024506, 129.0], [192.703796, 98.0], [193.034698, 899.0], [215.070496, 127.0], [231.067001, 163.0], [259.061401, 432.0], [266.307587, 107.0], [435.138, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 145.0819 Da; putative annotation: N/A; putative formula: C5H11N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326760", "EXTRACTSCAN": "5221", "SCANS": "5221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7809000000-82b645f39d0b252f2e56"}, "peaks": [[59.0182, 426.0], [71.009598, 67.0], [71.013199, 150.0], [89.024803, 486.0], [101.025497, 219.0], [102.024696, 160.0], [113.028297, 63.0], [114.023903, 296.0], [119.033302, 43.0], [120.037598, 239.0], [161.045105, 201.0], [180.059998, 53.0], [199.080399, 56.0], [324.087708, 392.0], [324.138702, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 210.1255 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:4623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326761", "EXTRACTSCAN": "5222", "SCANS": "5222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9335000000-283ce6021d93a2df9ecf"}, "peaks": [[59.018002, 353.0], [71.016403, 234.0], [85.0289, 60.0], [88.749702, 62.0], [89.026497, 984.0], [90.029198, 71.0], [101.025101, 32.0], [113.0261, 74.0], [119.0401, 35.0], [127.058701, 12.0], [131.035202, 153.0], [149.046402, 242.0], [165.126999, 55.0], [165.1371, 28.0], [209.119904, 596.0], [210.116501, 31.0], [359.124786, 30.0], [359.171997, 999.0], [359.229614, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 111.9826 Da; putative annotation: N/A; putative formula: C3HN2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:17566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326762", "EXTRACTSCAN": "5223", "SCANS": "5223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0131090000-0738e856a9665aa6664e"}, "peaks": [[152.995407, 197.0], [171.006195, 12.0], [222.999893, 58.0], [241.010605, 89.0], [242.019608, 12.0], [259.021088, 16.0], [279.231903, 255.0], [280.233398, 17.0], [315.049194, 149.0], [333.060699, 19.0], [595.294617, 999.0], [596.290527, 43.0], [596.306885, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 46.032 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:13428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326763", "EXTRACTSCAN": "5224", "SCANS": "5224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0229000000-97a8e511386f11160e89"}, "peaks": [[125.095596, 19.0], [127.113403, 28.0], [155.104996, 26.0], [160.845001, 31.0], [162.833694, 21.0], [171.100494, 114.0], [201.108093, 152.0], [225.121002, 26.0], [225.127808, 21.0], [245.188202, 11.0], [275.214996, 63.0], [293.208801, 40.0], [302.205688, 18.0], [311.218811, 12.0], [329.229889, 999.0], [339.181213, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 282.0817 Da; putative annotation: N/A; putative formula: C8H18N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326764", "EXTRACTSCAN": "5225", "SCANS": "5225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-0f1c1093513d75569e00"}, "peaks": [[93.032898, 21.0], [109.027702, 13.0], [133.028198, 31.0], [134.036499, 23.0], [135.044006, 46.0], [136.986496, 21.0], [137.023193, 104.0], [139.038498, 11.0], [149.059601, 25.0], [161.023407, 91.0], [167.034103, 12.0], [175.0392, 10.0], [178.026001, 18.0], [179.0336, 29.0], [179.070099, 12.0], [193.049698, 999.0], [281.066101, 18.0], [283.023499, 11.0], [284.032288, 238.0], [285.039612, 107.0], [299.055206, 23.0], [475.087097, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 129.0787 Da; putative annotation: N/A; putative formula: C6H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:3708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326765", "EXTRACTSCAN": "5226", "SCANS": "5226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-f2489666499852a249fa"}, "peaks": [[59.013199, 21.0], [62.5042, 16.0], [69.897102, 16.0], [72.854103, 15.0], [79.904999, 16.0], [89.024101, 61.0], [101.0243, 50.0], [115.055099, 19.0], [128.035507, 16.0], [128.071701, 245.0], [143.068405, 16.0], [146.798401, 18.0], [163.060593, 25.0], [181.071701, 999.0], [192.802002, 16.0], [193.506805, 16.0], [245.163193, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 181.9802 Da; putative annotation: N/A; putative formula: C4H7O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089688:DOM_Interlab_LCMS_Lab13_QCmix_Neg_MS2_rep1_raw:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326766", "EXTRACTSCAN": "5227", "SCANS": "5227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0900060000-de41f4feec890f5c350f"}, "peaks": [[89.024498, 42.0], [101.024498, 32.0], [112.985497, 999.0], [113.024399, 18.0], [119.034897, 14.0], [143.034698, 15.0], [161.045303, 19.0], [173.370697, 36.0], [173.379807, 11.0], [179.056107, 143.0], [180.973007, 236.0], [221.067001, 57.0], [243.048706, 22.0], [281.088715, 11.0], [311.036285, 19.0], [323.098389, 23.0], [341.10791, 16.0], [503.162201, 821.0], [525.144409, 97.0], [571.148682, 137.0], [593.130798, 112.0], [639.136292, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 410.3557 Da; putative annotation: N/A; putative formula: C22H46N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097047_n:scan:2489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326767", "EXTRACTSCAN": "5228", "SCANS": "5228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9c-7900000000-09729124b5ac87bdc32e"}, "peaks": [[59.012299, 551.0], [67.773201, 119.0], [71.012199, 377.0], [72.9916, 802.0], [73.028198, 211.0], [79.313797, 120.0], [85.027901, 274.0], [89.023003, 333.0], [89.511398, 152.0], [92.966698, 127.0], [101.023003, 226.0], [103.002197, 422.0], [110.362701, 125.0], [113.023003, 809.0], [115.719902, 127.0], [117.399002, 162.0], [131.033493, 241.0], [133.013, 178.0], [175.023804, 149.0], [191.807007, 163.0], [193.0, 125.0], [193.0345, 999.0], [213.723404, 136.0], [331.321808, 142.0], [373.816711, 173.0], [531.012024, 156.0], [583.309692, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 307.2523 Da; putative annotation: N/A; putative formula: C19H33NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097180_n:scan:1916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326768", "EXTRACTSCAN": "5229", "SCANS": "5229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5911000000-41cae8ca9b49188c253d"}, "peaks": [[55.979401, 52.0], [56.191502, 61.0], [59.012402, 556.0], [62.826599, 66.0], [70.028297, 113.0], [71.012497, 341.0], [72.991699, 69.0], [73.028099, 63.0], [73.329399, 58.0], [85.028198, 94.0], [89.023003, 579.0], [91.529198, 86.0], [101.023201, 380.0], [113.022903, 185.0], [113.097397, 68.0], [115.075203, 101.0], [118.842102, 61.0], [119.033401, 180.0], [121.028099, 126.0], [124.015297, 121.0], [125.095901, 132.0], [131.709793, 67.0], [154.873795, 66.0], [171.101196, 142.0], [173.082397, 76.0], [181.086197, 833.0], [182.089706, 999.0], [187.097107, 162.0], [213.076904, 80.0], [214.079407, 114.0], [255.161697, 106.0], [256.163788, 179.0], [257.892609, 64.0], [282.144592, 189.0], [324.256409, 310.0], [362.933685, 72.0], [389.410095, 76.0], [485.33609, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 302.2065 Da; putative annotation: N/A; putative formula: C12H26N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run311:scan:2894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326769", "EXTRACTSCAN": "5230", "SCANS": "5230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0429000000-ccbac5cb3dda9fd0f96e"}, "peaks": [[119.050301, 11.0], [124.016602, 59.0], [139.0401, 20.0], [152.011505, 299.0], [165.019394, 34.0], [166.027206, 25.0], [180.042801, 35.0], [193.050598, 14.0], [203.071396, 18.0], [253.050598, 92.0], [268.074005, 90.0], [283.097595, 65.0], [286.084686, 43.0], [301.10791, 999.0], [535.327209, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.1592 Da; putative annotation: 1-Kestose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:14474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326770", "EXTRACTSCAN": "5231", "SCANS": "5231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9507200000-9f90d19d19a2c5d54d1f"}, "peaks": [[59.014099, 785.0], [68.643402, 230.0], [71.014397, 438.0], [81.497902, 240.0], [87.947197, 230.0], [89.024696, 910.0], [92.575699, 307.0], [101.025299, 366.0], [113.024696, 389.0], [179.056503, 688.0], [180.100906, 243.0], [187.618301, 246.0], [333.067596, 226.0], [342.118286, 326.0], [363.268402, 273.0], [383.121796, 649.0], [384.12439, 999.0], [443.136108, 305.0], [444.144714, 265.0], [486.161194, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 172.0375 Da; putative annotation: 3-Dehydroquinic acid; putative formula: C7H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2A:scan:860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326771", "EXTRACTSCAN": "5232", "SCANS": "5232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-3c388d04ca0bfd715811"}, "peaks": [[81.034401, 69.0], [99.044899, 13.0], [108.0215, 32.0], [109.029198, 469.0], [111.008598, 13.0], [127.039902, 743.0], [127.044296, 10.0], [171.029694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 212.0088 Da; putative annotation: D-Ribose 1-phosphate; putative formula: C5H9O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_09:scan:7020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326772", "EXTRACTSCAN": "5233", "SCANS": "5233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3029000000-ec00f656c944ed377180"}, "peaks": [[78.957901, 318.0], [96.968498, 180.0], [111.018898, 19.0], [138.979202, 16.0], [150.979202, 16.0], [158.9245, 32.0], [192.990005, 15.0], [211.000702, 165.0], [226.8396, 11.0], [272.956787, 69.0], [280.022614, 53.0], [290.967499, 70.0], [305.018188, 24.0], [323.028412, 999.0], [384.984009, 117.0], [402.994507, 20.0], [535.038025, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 203.0798 Da; putative annotation: N-ACETYL-GLUCOSAMINE; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326773", "EXTRACTSCAN": "5234", "SCANS": "5234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9200000000-11e1ed95db25332a9508"}, "peaks": [[53.997002, 38.0], [55.0187, 82.0], [56.6665, 50.0], [57.034302, 73.0], [59.011101, 50.0], [59.013802, 976.0], [68.998299, 52.0], [71.013901, 804.0], [72.993301, 999.0], [73.029602, 91.0], [75.008698, 93.0], [85.0299, 511.0], [85.934799, 59.0], [89.025002, 110.0], [91.313004, 59.0], [101.025299, 95.0], [101.694099, 50.0], [103.0047, 56.0], [113.025497, 433.0], [117.968399, 45.0], [131.035294, 59.0], [193.035904, 604.0], [386.850311, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 262.2294 Da; putative annotation: Linoleic acid; LC-tDDA; CE30; putative formula: C18H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:6188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326774", "EXTRACTSCAN": "5235", "SCANS": "5235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-062c-9231000000-871e6aa06aac04e0e8f8"}, "peaks": [[54.126598, 120.0], [59.012501, 738.0], [69.445297, 420.0], [69.449501, 326.0], [71.012299, 856.0], [73.028198, 303.0], [81.608803, 105.0], [83.012703, 138.0], [84.851501, 94.0], [85.028297, 150.0], [87.007599, 316.0], [89.023201, 172.0], [96.775803, 153.0], [96.7808, 160.0], [97.028297, 140.0], [101.023102, 327.0], [113.022903, 270.0], [117.032898, 169.0], [145.027405, 111.0], [161.044006, 181.0], [165.054703, 107.0], [258.169403, 120.0], [279.232788, 999.0], [293.247803, 368.0], [341.108185, 472.0], [408.261902, 130.0], [526.859924, 115.0], [603.362671, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 250.1212 Da; putative annotation: N/A; putative formula: C7H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326775", "EXTRACTSCAN": "5236", "SCANS": "5236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4920300000-646ed73946d75c58f845"}, "peaks": [[50.5359, 40.0], [52.938301, 40.0], [54.149799, 37.0], [58.6255, 43.0], [59.013699, 107.0], [71.013603, 93.0], [74.465797, 49.0], [75.008598, 163.0], [85.029198, 241.0], [95.013702, 101.0], [99.009102, 95.0], [103.003098, 49.0], [110.732101, 42.0], [113.024399, 999.0], [114.793503, 49.0], [116.012398, 67.0], [117.019203, 93.0], [119.471703, 51.0], [120.012802, 79.0], [129.019196, 55.0], [164.917404, 67.0], [175.024902, 227.0], [181.087006, 71.0], [193.035294, 56.0], [205.123306, 92.0], [245.453796, 51.0], [249.076401, 145.0], [249.112595, 227.0], [329.287201, 55.0], [338.290894, 44.0], [357.106598, 90.0], [425.136108, 500.0], [425.186798, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384733-01![(2R,3S,4S,5R,6S)-6-[4-[(E)-3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]phenoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 564.1496 Da; putative annotation: N/A; putative formula: C19H30N6O10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1127.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_BA6_01_3069:scan:291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326776", "EXTRACTSCAN": "5237", "SCANS": "5237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0690070000-dd44c8d7a077baa6e0c2"}, "peaks": [[117.033699, 50.0], [118.9244, 17.0], [119.047699, 195.0], [133.145493, 16.0], [135.006607, 101.0], [136.009598, 33.0], [145.026596, 157.0], [153.015701, 194.0], [161.022797, 17.0], [167.887604, 20.0], [255.065002, 999.0], [256.066315, 19.0], [272.444, 21.0], [280.806885, 16.0], [283.532501, 20.0], [294.385712, 31.0], [299.059601, 22.0], [417.102905, 22.0], [419.150513, 12.0], [562.330872, 19.0], [563.157471, 701.0], [564.160706, 230.0], [565.153076, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (delta mass: 984.2402 Da; putative annotation: N/A; putative formula: C44H56O17S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1475.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E7_GE7_01_3046:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326777", "EXTRACTSCAN": "5238", "SCANS": "5238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0019800000-8929bee3ee2f63456d9c"}, "peaks": [[201.018799, 31.0], [261.040192, 19.0], [271.020599, 11.0], [299.020203, 98.0], [313.033691, 17.0], [314.042999, 186.0], [328.059113, 41.0], [329.066315, 854.0], [330.068787, 61.0], [331.077911, 13.0], [353.0672, 33.0], [371.077606, 30.0], [489.230103, 10.0], [491.119202, 999.0], [492.121094, 156.0], [493.126495, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 203.0803 Da; putative annotation: N/A; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_7_HILICneg:scan:11748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326778", "EXTRACTSCAN": "5239", "SCANS": "5239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-8920000000-2f6993418310e5925014"}, "peaks": [[54.1422, 72.0], [59.014, 999.0], [67.870697, 70.0], [71.014198, 291.0], [85.029503, 77.0], [89.024498, 617.0], [96.045601, 89.0], [101.024696, 316.0], [104.511101, 78.0], [113.0242, 163.0], [114.056702, 187.0], [119.0355, 173.0], [126.056602, 290.0], [138.056305, 218.0], [156.066605, 432.0], [161.045502, 85.0], [179.0569, 293.0], [204.087799, 612.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Met (delta mass: 35.9784 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_AAM:scan:1696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326779", "EXTRACTSCAN": "5240", "SCANS": "5240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290000000-fd85769f3a57cec48244"}, "peaks": [[130.087997, 18.0], [148.044205, 55.0], [155.119507, 126.0], [167.119095, 13.0], [169.135696, 140.0], [213.125107, 417.0], [217.139099, 44.0], [261.128998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 395.1788 Da; putative annotation: N/A; putative formula: C29H21N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326780", "EXTRACTSCAN": "5241", "SCANS": "5241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-7920000000-2cc9fc7cef92cf49b7ac"}, "peaks": [[51.217999, 323.0], [59.012901, 408.0], [60.300999, 373.0], [71.012901, 526.0], [89.0233, 786.0], [91.042198, 321.0], [101.023399, 368.0], [113.0233, 463.0], [114.824203, 333.0], [128.034393, 678.0], [131.034103, 999.0], [149.539597, 307.0], [155.311401, 339.0], [221.330597, 421.0], [221.3517, 640.0], [399.640686, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Traumatic acid (delta mass: 328.2242 Da; putative annotation: N/A; putative formula: C15H24N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326781", "EXTRACTSCAN": "5242", "SCANS": "5242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0972000000-8e5b3fb9ae884993ea5e"}, "peaks": [[85.028999, 14.0], [165.128296, 296.0], [166.1315, 33.0], [171.1026, 34.0], [183.138794, 920.0], [184.142197, 124.0], [209.118103, 12.0], [211.133606, 33.0], [227.128799, 999.0], [228.132202, 140.0], [229.144104, 30.0], [327.217712, 270.0], [328.2211, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-fructose 1-phosphate (delta mass: 97.9971 Da; putative annotation: N/A; putative formula: H-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH6-0803-NEG:scan:1911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326782", "EXTRACTSCAN": "5243", "SCANS": "5243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9020000000-50e6a822031427b9a7b7"}, "peaks": [[78.958397, 17.0], [96.959503, 999.0], [138.9776, 40.0], [168.994904, 11.0], [176.920197, 14.0], [199.008804, 30.0], [259.02179, 235.0], [356.995087, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Ser (delta mass: 169.0508 Da; putative annotation: N/A; putative formula: C7H3N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB18:scan:2184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326783", "EXTRACTSCAN": "5244", "SCANS": "5244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0970000000-704887c41a58fa1e7351"}, "peaks": [[74.025002, 15.0], [88.037804, 18.0], [116.073997, 11.0], [119.035301, 21.0], [129.103897, 25.0], [130.087601, 215.0], [143.1194, 140.0], [155.081696, 20.0], [155.117004, 105.0], [169.099396, 32.0], [173.0923, 149.0], [187.108505, 791.0], [188.108994, 17.0], [200.142502, 10.0], [217.118896, 999.0], [244.131805, 32.0], [282.090515, 39.0], [288.076202, 115.0], [288.158386, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 206.0796 Da; putative annotation: N/A; putative formula: C9H18OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326784", "EXTRACTSCAN": "5245", "SCANS": "5245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9751000000-65708afe839fc4b9c6ce"}, "peaks": [[55.794498, 17.0], [57.033401, 17.0], [59.012798, 359.0], [71.012901, 442.0], [73.028397, 63.0], [73.650597, 16.0], [75.007896, 92.0], [83.012703, 26.0], [85.028503, 146.0], [87.007599, 27.0], [89.023499, 568.0], [91.0392, 187.0], [94.796097, 16.0], [97.028397, 50.0], [99.007698, 26.0], [101.023598, 105.0], [109.548203, 18.0], [111.007599, 88.0], [113.023598, 142.0], [115.039101, 24.0], [117.018097, 52.0], [119.034203, 41.0], [127.038696, 39.0], [128.034302, 34.0], [129.018295, 105.0], [130.662094, 19.0], [131.034103, 644.0], [131.045395, 27.0], [133.0495, 33.0], [141.018097, 31.0], [149.0448, 87.0], [159.029404, 51.0], [161.0448, 21.0], [163.060303, 30.0], [173.956497, 21.0], [177.039993, 156.0], [179.054901, 22.0], [198.675003, 17.0], [205.072006, 16.0], [223.082108, 999.0], [249.002106, 24.0], [265.031708, 22.0], [267.010712, 34.0], [283.060303, 82.0], [291.0737, 30.0], [309.082611, 265.0], [318.134003, 16.0], [355.126892, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 119.959 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1708_Naive_plus_ABX_gut_P79_20200815003231:scan:87", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326785", "EXTRACTSCAN": "5246", "SCANS": "5246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9120000000-21f07008515ea3b8b665"}, "peaks": [[70.508499, 11.0], [70.591202, 22.0], [77.2202, 12.0], [78.954803, 651.0], [92.926399, 22.0], [93.360603, 11.0], [94.923698, 18.0], [96.464203, 11.0], [96.968697, 999.0], [105.245003, 10.0], [138.979401, 39.0], [163.557693, 13.0], [168.990005, 22.0], [190.247299, 11.0], [198.917206, 85.0], [199.000504, 24.0], [216.928299, 16.0], [259.0224, 425.0], [378.980988, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 360.1779 Da; putative annotation: N/A; putative formula: C17H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:11701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326786", "EXTRACTSCAN": "5247", "SCANS": "5247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-2983000000-fe60dd015ad8257a1131"}, "peaks": [[58.183998, 27.0], [71.013298, 50.0], [78.185402, 30.0], [83.049896, 198.0], [83.645203, 29.0], [85.029198, 48.0], [91.912003, 34.0], [91.914497, 76.0], [93.034203, 45.0], [101.002296, 33.0], [101.0243, 73.0], [107.0289, 32.0], [109.029404, 40.0], [112.985901, 33.0], [113.024597, 94.0], [116.804703, 27.0], [119.112801, 28.0], [119.483704, 27.0], [121.029701, 234.0], [131.035095, 32.0], [132.527603, 26.0], [133.578506, 33.0], [138.2901, 27.0], [139.089294, 26.0], [156.236694, 33.0], [165.128494, 365.0], [166.131699, 48.0], [167.645798, 26.0], [168.030396, 26.0], [183.032196, 28.0], [183.139099, 541.0], [184.142593, 66.0], [189.092606, 76.0], [193.131104, 30.0], [197.154907, 92.0], [205.087006, 379.0], [207.138504, 57.0], [209.118301, 112.0], [225.149704, 90.0], [227.129105, 999.0], [228.132401, 100.0], [244.934906, 31.0], [251.129105, 51.0], [269.139313, 70.0], [273.765808, 34.0], [311.128906, 560.0], [312.132385, 121.0], [329.233093, 42.0], [592.759094, 31.0], [621.333984, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 136.0526 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_X:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326787", "EXTRACTSCAN": "5248", "SCANS": "5248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5900000000-7e7be966d605e757a65c"}, "peaks": [[57.0336, 72.0], [59.013, 275.0], [59.015499, 13.0], [69.033699, 14.0], [71.013199, 130.0], [72.992599, 18.0], [73.0289, 14.0], [75.008102, 124.0], [79.957001, 24.0], [85.028999, 659.0], [87.0084, 204.0], [89.0243, 56.0], [95.013496, 223.0], [96.959801, 336.0], [99.008598, 207.0], [103.003197, 76.0], [107.050499, 55.0], [111.008797, 432.0], [112.012703, 23.0], [113.024399, 999.0], [114.028, 22.0], [114.056297, 13.0], [115.004097, 50.0], [117.019096, 82.0], [124.007797, 20.0], [129.019394, 105.0], [135.045105, 706.0], [136.048599, 24.0], [144.066696, 15.0], [146.961197, 70.0], [149.986694, 130.0], [152.918106, 16.0], [173.009293, 24.0], [174.955795, 183.0], [175.024902, 124.0], [180.912399, 78.0], [190.475204, 12.0], [191.019897, 435.0], [192.0233, 39.0], [218.868195, 20.0], [227.996704, 22.0], [238.871796, 13.0], [254.882004, 80.0], [268.027802, 54.0], [282.875885, 131.0], [283.837891, 39.0], [310.098785, 57.0], [310.873901, 19.0], [311.045197, 22.0], [311.077911, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180503-03_C28H37NO8_Pentanedioic acid, 2-[(2R,2'R,6'R,8a'S)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)- (delta mass: 1031.5522 Da; putative annotation: N/A; putative formula: C61H73N7O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1545.800000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_GA6_01_8405:scan:429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326788", "EXTRACTSCAN": "5249", "SCANS": "5249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000390000-f1d003dcb9e81c1f6cfa"}, "peaks": [[249.063904, 14.0], [384.216003, 44.0], [410.230286, 14.0], [426.261902, 18.0], [452.247406, 60.0], [470.2547, 321.0], [471.258209, 73.0], [514.24469, 999.0], [515.249329, 201.0], [516.251282, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381001-01_C32H41NO11_ (delta mass: 615.262 Da; putative annotation: N/A; putative formula: C39H37NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1229.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8270:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326789", "EXTRACTSCAN": "5250", "SCANS": "5250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000449000-df93d28846c817ffa443"}, "peaks": [[249.064301, 10.0], [364.192688, 19.0], [390.205688, 14.0], [400.2099, 29.0], [442.222809, 29.0], [442.254303, 35.0], [450.227112, 61.0], [468.23999, 162.0], [469.240204, 22.0], [484.266388, 18.0], [486.249207, 227.0], [487.250885, 14.0], [510.247314, 66.0], [528.258179, 159.0], [529.271301, 30.0], [552.262085, 30.0], [570.270691, 240.0], [571.27478, 40.0], [614.26123, 999.0], [615.266418, 203.0], [616.269714, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 455.1185 Da; putative annotation: N/A; putative formula: C19H25N3O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326790", "EXTRACTSCAN": "5251", "SCANS": "5251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zi-9621030000-df73b8b98add19fdc629"}, "peaks": [[55.019001, 111.0], [59.013901, 698.0], [67.596001, 105.0], [71.013702, 523.0], [72.993103, 172.0], [85.029701, 128.0], [89.024399, 687.0], [93.089302, 111.0], [95.013603, 135.0], [101.024498, 440.0], [102.055496, 135.0], [113.024399, 308.0], [119.035202, 220.0], [136.815994, 114.0], [141.464203, 117.0], [161.0457, 273.0], [179.0504, 312.0], [192.798996, 117.0], [207.070908, 191.0], [214.284897, 278.0], [221.044693, 169.0], [229.330902, 123.0], [304.835999, 219.0], [369.0896, 133.0], [434.447693, 139.0], [531.116516, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 468.0638 Da; putative annotation: N/A; putative formula: C23H20N2O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326791", "EXTRACTSCAN": "5252", "SCANS": "5252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9800000000-7bbea504ce42cdc22f29"}, "peaks": [[55.232101, 67.0], [57.034401, 82.0], [59.013901, 999.0], [70.252197, 61.0], [71.014, 934.0], [72.993103, 163.0], [73.029198, 91.0], [85.029503, 211.0], [87.008698, 95.0], [89.024696, 804.0], [95.013802, 84.0], [97.029503, 66.0], [99.008698, 254.0], [101.024498, 633.0], [102.930901, 64.0], [108.353897, 68.0], [113.024803, 351.0], [119.034798, 385.0], [125.024597, 125.0], [131.034195, 73.0], [141.019302, 487.0], [143.035202, 236.0], [161.045197, 282.0], [164.848907, 77.0], [179.050705, 998.0], [216.316193, 66.0], [221.045593, 362.0], [328.404694, 70.0], [383.065887, 121.0], [435.976013, 70.0], [557.803406, 72.0], [597.151978, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 328.1157 Da; putative annotation: N/A; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:1117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326792", "EXTRACTSCAN": "5253", "SCANS": "5253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0901010000-a37211dd1881ad517f60"}, "peaks": [[59.013302, 34.0], [71.013199, 124.0], [83.013702, 43.0], [85.0289, 40.0], [87.0084, 28.0], [93.033997, 22.0], [95.013702, 35.0], [96.993103, 19.0], [99.008301, 23.0], [101.024399, 48.0], [109.029701, 52.0], [111.008499, 42.0], [112.987, 26.0], [113.024696, 41.0], [121.029404, 150.0], [122.037003, 49.0], [123.0084, 146.0], [125.0243, 31.0], [127.003502, 48.0], [136.988403, 45.0], [137.024994, 313.0], [137.996201, 19.0], [138.031601, 119.0], [139.004303, 63.0], [139.040207, 46.0], [150.031998, 43.0], [153.019897, 167.0], [153.055695, 342.0], [154.026901, 38.0], [155.034805, 49.0], [166.0271, 43.0], [166.998795, 123.0], [168.006302, 23.0], [168.043503, 413.0], [169.050003, 37.0], [181.014404, 202.0], [181.050903, 64.0], [182.021103, 441.0], [183.029495, 175.0], [183.066605, 999.0], [196.038101, 79.0], [197.046799, 738.0], [211.063293, 31.0], [225.041504, 46.0], [251.056396, 27.0], [311.042297, 21.0], [311.078796, 25.0], [326.067291, 112.0], [341.087006, 614.0], [525.162109, 622.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MEHP (delta mass: 45.8696 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep2:scan:6262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326793", "EXTRACTSCAN": "5254", "SCANS": "5254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-2986000000-9275f7eba660de59d303"}, "peaks": [[58.024502, 29.0], [73.029198, 34.0], [78.918999, 63.0], [78.959198, 138.0], [79.576797, 30.0], [79.957397, 77.0], [80.916801, 33.0], [80.965202, 99.0], [81.161003, 30.0], [93.997101, 30.0], [96.960197, 256.0], [107.050102, 44.0], [109.830704, 30.0], [121.029701, 212.0], [125.097702, 30.0], [127.112999, 245.0], [134.037598, 724.0], [147.009094, 39.0], [157.509003, 33.0], [178.992798, 509.0], [192.989899, 88.0], [198.999207, 969.0], [202.998795, 91.0], [205.160004, 58.0], [217.972, 107.0], [219.005402, 552.0], [222.983002, 37.0], [233.1548, 72.0], [235.134995, 34.0], [237.149902, 83.0], [239.011703, 84.0], [241.955994, 36.0], [242.988602, 90.0], [258.980896, 68.0], [262.995392, 66.0], [277.144897, 999.0], [279.013794, 38.0], [279.123291, 55.0], [279.233002, 48.0], [283.001007, 84.0], [291.159485, 47.0], [302.986511, 45.0], [303.0065, 70.0], [323.014404, 226.0], [323.095612, 128.0], [323.116394, 839.0], [323.147888, 139.0], [323.168915, 197.0], [323.18869, 229.0], [323.222412, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 90.0763 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:SF_12C_KO3_NEG:scan:3959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326794", "EXTRACTSCAN": "5255", "SCANS": "5255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9100000000-43e3fd9d54e149d74d1c"}, "peaks": [[58.0056, 29.0], [59.013401, 999.0], [71.013603, 567.0], [72.992798, 32.0], [83.013802, 17.0], [85.029503, 68.0], [87.008904, 11.0], [89.024399, 537.0], [95.014, 30.0], [101.024498, 129.0], [113.024498, 102.0], [119.035004, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-trans-Feruloyloctopamine (delta mass: 14.015 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326795", "EXTRACTSCAN": "5256", "SCANS": "5256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0901000000-c61d6285a37724ab829f"}, "peaks": [[72.9916, 17.0], [88.038902, 38.0], [91.797203, 15.0], [109.028397, 13.0], [115.002098, 12.0], [117.033203, 10.0], [119.048897, 26.0], [121.028297, 11.0], [132.020203, 12.0], [132.0289, 57.0], [133.029404, 31.0], [133.052002, 673.0], [134.035995, 91.0], [134.060104, 28.0], [135.044006, 71.0], [145.028595, 42.0], [148.051697, 23.0], [149.023407, 16.0], [149.059601, 69.0], [160.015503, 72.0], [160.038605, 29.0], [161.0233, 999.0], [163.038193, 25.0], [165.127106, 15.0], [175.039001, 107.0], [181.050293, 35.0], [194.021698, 10.0], [252.078506, 78.0], [268.069611, 22.0], [283.093811, 13.0], [295.084503, 116.0], [310.108307, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:IA000234 5,6-DiHETE (delta mass: 46.0418 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:09_AA_ester_V70_F2:scan:3871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326796", "EXTRACTSCAN": "5257", "SCANS": "5257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4914000000-0d20105ae1d3ff584c52"}, "peaks": [[52.413502, 27.0], [59.013599, 330.0], [61.9897, 32.0], [69.034401, 138.0], [69.454399, 33.0], [71.013702, 114.0], [73.029297, 49.0], [99.044998, 41.0], [115.039902, 999.0], [118.045998, 27.0], [125.075897, 29.0], [129.901505, 29.0], [145.050507, 271.0], [162.725006, 25.0], [163.1492, 132.0], [168.828094, 28.0], [188.977402, 29.0], [189.164902, 104.0], [219.175507, 186.0], [273.222595, 77.0], [300.819214, 38.0], [317.212402, 285.0], [335.223511, 167.0], [352.249298, 35.0], [381.265198, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 418.2575 Da; putative annotation: N/A; putative formula: C22H42O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:8_1_clavu_M_SAMPLE_OE_5-Media_7_A8_Neg:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326797", "EXTRACTSCAN": "5258", "SCANS": "5258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-999d78615ae2c5690c11"}, "peaks": [[80.049103, 11.0], [81.033203, 46.0], [82.028297, 293.0], [84.0439, 40.0], [85.028099, 40.0], [92.049103, 48.0], [94.028397, 95.0], [95.012199, 15.0], [98.059601, 20.0], [107.036301, 32.0], [108.043999, 794.0], [109.028099, 22.0], [110.023499, 23.0], [110.0597, 56.0], [111.043602, 15.0], [112.038902, 260.0], [124.039101, 70.0], [126.054802, 57.0], [136.039093, 999.0], [154.0495, 13.0], [198.039902, 266.0], [417.214813, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PG 32:1 (delta mass: 82.0057 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326798", "EXTRACTSCAN": "5259", "SCANS": "5259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0090000500-91adb4c662a5a6f68b09"}, "peaks": [[78.959198, 41.0], [141.017395, 10.0], [152.996307, 98.0], [171.006897, 34.0], [253.218002, 999.0], [255.233704, 409.0], [391.226501, 13.0], [465.262695, 14.0], [483.274506, 21.0], [544.449585, 10.0], [562.460388, 12.0], [719.488525, 860.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 125.0121 Da; putative annotation: N/A; putative formula: C6H-1N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326799", "EXTRACTSCAN": "5260", "SCANS": "5260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9380000000-dbedf7c73fa76ab24bcb"}, "peaks": [[78.957497, 524.0], [96.967903, 999.0], [96.985802, 16.0], [124.0056, 426.0], [126.001404, 18.0], [138.966995, 11.0], [138.978394, 118.0], [171.004807, 40.0], [210.999405, 409.0], [229.009995, 964.0], [230.014297, 13.0], [354.069702, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 307.1612 Da; putative annotation: N/A; putative formula: C11H28N5O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_3NEG:scan:5055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326800", "EXTRACTSCAN": "5261", "SCANS": "5261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-f10cf906a9806cbbe4ce"}, "peaks": [[61.988602, 254.0], [71.014297, 71.0], [72.9935, 71.0], [73.0299, 19.0], [75.009102, 12.0], [83.014198, 14.0], [85.029999, 365.0], [87.009201, 13.0], [89.025002, 23.0], [91.6595, 12.0], [95.014397, 141.0], [97.0121, 15.0], [99.0093, 23.0], [101.024803, 37.0], [103.004303, 15.0], [109.012299, 17.0], [113.025101, 999.0], [115.004402, 54.0], [131.035797, 78.0], [133.015198, 46.0], [150.0392, 88.0], [152.028198, 157.0], [157.015198, 54.0], [173.475693, 39.0], [175.026001, 302.0], [193.036804, 31.0], [236.715698, 11.0], [262.048401, 256.0], [277.410309, 11.0], [482.071808, 28.0], [482.194, 11.0], [482.250214, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 3-hydroxy-4-nitrobenzoate (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_1:scan:3408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326801", "EXTRACTSCAN": "5262", "SCANS": "5262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-4f50f1039be7d69af357"}, "peaks": [[68.997101, 13.0], [79.017998, 16.0], [81.034103, 13.0], [89.8433, 11.0], [95.0131, 30.0], [107.013, 26.0], [123.007599, 19.0], [134.894104, 12.0], [137.010803, 53.0], [151.003006, 129.0], [160.841599, 62.0], [166.026199, 89.0], [181.001297, 18.0], [181.897705, 32.0], [183.912704, 26.0], [196.003403, 22.0], [196.009399, 17.0], [196.024704, 999.0], [225.793503, 19.0], [239.798599, 11.0], [240.014893, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 396.1282 Da; putative annotation: N/A; putative formula: C16H20N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_21_HILICneg:scan:12708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326802", "EXTRACTSCAN": "5263", "SCANS": "5263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4j-8900330000-df5ad0daf849f2176798"}, "peaks": [[59.014099, 652.0], [71.014198, 336.0], [73.618401, 273.0], [89.024399, 655.0], [101.024597, 352.0], [123.994698, 382.0], [151.061707, 999.0], [191.056, 314.0], [415.144989, 879.0], [547.182678, 751.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-4-Hydroxycinnamic acid sulfate (delta mass: 289.0621 Da; putative annotation: N/A; putative formula: C11H15NO6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El15644_23:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326803", "EXTRACTSCAN": "5264", "SCANS": "5264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0790000000-44a5b13f744c1a802209"}, "peaks": [[60.747799, 12.0], [60.7509, 12.0], [68.994598, 29.0], [79.9561, 10.0], [96.9589, 47.0], [112.984398, 89.0], [119.048897, 72.0], [163.039001, 669.0], [163.055099, 14.0], [164.042496, 28.0], [199.0056, 13.0], [242.996094, 999.0], [243.998993, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 434.3273 Da; putative annotation: N/A; putative formula: C22H47N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.352000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El15644_23:scan:3350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326804", "EXTRACTSCAN": "5265", "SCANS": "5265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-3900412000-8f3f9bd9ead19a3f58b2"}, "peaks": [[52.310799, 15.0], [59.012699, 41.0], [71.012802, 77.0], [72.991898, 19.0], [75.007599, 76.0], [85.028397, 276.0], [87.007401, 24.0], [89.022697, 21.0], [95.012802, 93.0], [99.007797, 72.0], [103.002502, 82.0], [113.0233, 999.0], [113.045998, 18.0], [114.026001, 21.0], [115.002296, 27.0], [117.017799, 43.0], [123.6325, 16.0], [124.006104, 58.0], [127.651199, 14.0], [129.018005, 35.0], [133.320404, 15.0], [166.626404, 17.0], [175.007294, 26.0], [175.023697, 456.0], [193.033493, 32.0], [200.139999, 16.0], [258.042603, 20.0], [266.47229, 16.0], [432.316803, 32.0], [433.331207, 822.0], [433.399506, 19.0], [434.335693, 100.0], [529.280396, 28.0], [565.216309, 110.0], [566.216614, 40.0], [580.204773, 22.0], [593.171509, 22.0], [595.1922, 17.0], [596.19397, 29.0], [597.207581, 33.0], [609.207825, 47.0], [609.36377, 548.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 654.232 Da; putative annotation: N/A; putative formula: C27H38N6O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:10324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326805", "EXTRACTSCAN": "5266", "SCANS": "5266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2689000000-deca3fd38d0e9a3d85f0"}, "peaks": [[52.0811, 10.0], [58.010399, 17.0], [65.193802, 11.0], [66.100197, 12.0], [76.7771, 11.0], [79.259903, 12.0], [83.049599, 196.0], [84.660004, 11.0], [93.920998, 13.0], [94.951797, 12.0], [95.303001, 11.0], [109.029198, 41.0], [109.747398, 16.0], [110.382896, 12.0], [119.050003, 16.0], [121.029198, 255.0], [124.100197, 11.0], [145.029205, 36.0], [147.044998, 95.0], [161.060699, 36.0], [163.039703, 76.0], [164.042892, 13.0], [165.481903, 12.0], [168.988907, 13.0], [169.014206, 16.0], [177.055695, 35.0], [179.071106, 114.0], [192.610794, 13.0], [193.930801, 19.0], [205.050201, 85.0], [205.086807, 852.0], [206.090103, 84.0], [265.072113, 65.0], [327.123505, 999.0], [328.126892, 151.0], [343.006714, 15.0], [392.184814, 14.0], [393.610107, 14.0], [457.371887, 18.0], [609.468018, 15.0], [653.222717, 20.0], [800.37677, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381046-01_C41H66O14_9,19-Cyclolanost-24-en-26-oic acid, 3-[(2-O-hexopyranosylpentopyranosyl)oxy]-12,15-dihydroxy-, (3beta,8xi,9beta,24E)- (delta mass: 208.0676 Da; putative annotation: N/A; putative formula: C18H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_GG7_01_8243:scan:312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326806", "EXTRACTSCAN": "5267", "SCANS": "5267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0100001900-6cd12c0100563f4577bd"}, "peaks": [[89.022003, 31.0], [101.023102, 34.0], [113.022102, 45.0], [119.040199, 28.0], [131.0298, 25.0], [145.942505, 23.0], [146.957108, 16.0], [151.003403, 17.0], [161.045197, 16.0], [188.131302, 12.0], [221.160202, 25.0], [239.142502, 13.0], [333.133209, 12.0], [343.211792, 19.0], [367.576996, 11.0], [397.185699, 18.0], [410.722809, 32.0], [487.343292, 44.0], [541.362183, 28.0], [552.174927, 14.0], [601.368408, 58.0], [619.384399, 183.0], [619.51123, 13.0], [635.384705, 19.0], [636.370117, 16.0], [662.406616, 11.0], [763.415588, 45.0], [764.451111, 29.0], [779.43573, 19.0], [781.437683, 999.0], [781.742126, 16.0], [782.442505, 197.0], [783.463989, 52.0], [794.011292, 13.0], [823.450195, 42.0], [824.516418, 16.0], [905.377808, 16.0], [943.493713, 26.0], [945.503723, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 231.0374 Da; putative annotation: N/A; putative formula: C8H9NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:2456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326807", "EXTRACTSCAN": "5268", "SCANS": "5268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-0090000000-f6c39f5a1f071d251655"}, "peaks": [[78.956398, 173.0], [96.968201, 80.0], [138.978699, 67.0], [210.9991, 327.0], [212.004593, 411.0], [212.024399, 71.0], [229.010605, 999.0], [230.014099, 878.0], [362.067688, 247.0], [460.019012, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 267.9337 Da; putative annotation: N/A; putative formula: C6H4O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:13782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326808", "EXTRACTSCAN": "5269", "SCANS": "5269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3309100000-970930f3317b70f6ebb6"}, "peaks": [[52.948101, 32.0], [63.136799, 31.0], [78.769302, 35.0], [89.023003, 85.0], [92.2202, 214.0], [101.023201, 52.0], [109.797798, 34.0], [110.588402, 46.0], [113.023201, 39.0], [119.033897, 65.0], [121.457497, 33.0], [156.778107, 34.0], [179.054398, 145.0], [311.906006, 37.0], [341.105286, 999.0], [441.121185, 80.0], [457.520294, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 282.1159 Da; putative annotation: N/A; putative formula: C20H14N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326809", "EXTRACTSCAN": "5270", "SCANS": "5270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-ccf95de647e9a2001bea"}, "peaks": [[72.902298, 11.0], [77.459099, 10.0], [79.955902, 81.0], [80.963699, 70.0], [116.927399, 16.0], [128.033401, 33.0], [129.603302, 12.0], [132.0439, 19.0], [148.781998, 10.0], [198.899796, 18.0], [204.028595, 13.0], [212.000397, 999.0], [213.004395, 14.0], [221.991302, 15.0], [259.127197, 23.0], [266.002686, 20.0], [281.108887, 27.0], [494.11911, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Val (delta mass: 67.9903 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-07282018-2:scan:545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326810", "EXTRACTSCAN": "5271", "SCANS": "5271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0490000000-5eb64f9b4452427832df"}, "peaks": [[68.051598, 21.0], [68.763802, 11.0], [69.001602, 11.0], [72.081802, 11.0], [73.238197, 11.0], [78.952301, 11.0], [94.030602, 11.0], [95.046303, 11.0], [96.043999, 11.0], [96.193398, 11.0], [100.076698, 11.0], [101.077698, 11.0], [108.582199, 11.0], [113.080597, 11.0], [116.072403, 32.0], [120.147102, 11.0], [124.339203, 11.0], [136.511093, 11.0], [136.932007, 11.0], [139.0896, 11.0], [140.108704, 21.0], [141.102997, 32.0], [142.110901, 11.0], [145.100098, 11.0], [145.402893, 11.0], [147.969193, 11.0], [151.877304, 11.0], [152.112198, 11.0], [154.089493, 11.0], [155.086395, 11.0], [164.938797, 11.0], [167.119705, 43.0], [169.133194, 188.0], [170.135193, 21.0], [170.289902, 11.0], [170.796906, 11.0], [171.485794, 11.0], [172.780396, 11.0], [172.8862, 11.0], [174.152496, 11.0], [174.473099, 11.0], [175.866898, 11.0], [213.127899, 999.0], [214.130707, 64.0], [216.795395, 21.0], [218.267502, 11.0], [219.165207, 11.0], [219.426498, 11.0], [219.7612, 11.0], [281.111603, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326811", "EXTRACTSCAN": "5272", "SCANS": "5272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0309600000-633c594df50bd68e3737"}, "peaks": [[119.963799, 21.0], [125.024696, 26.0], [147.072998, 20.0], [151.002594, 39.0], [173.5168, 22.0], [173.529099, 52.0], [173.546707, 330.0], [178.998001, 23.0], [239.000198, 26.0], [255.028702, 31.0], [271.023987, 60.0], [300.027008, 912.0], [301.034088, 527.0], [302.039398, 36.0], [330.321106, 22.0], [391.4505, 25.0], [463.087189, 999.0], [463.147003, 15.0], [464.089905, 94.0], [531.132629, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 112.0887 Da; putative annotation: N/A; putative formula: C7H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500MLNEG:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326812", "EXTRACTSCAN": "5273", "SCANS": "5273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-4950000000-0b77d50619cc319cf9be"}, "peaks": [[57.0336, 32.0], [58.005001, 10.0], [59.012798, 272.0], [61.2836, 15.0], [69.0336, 15.0], [71.012802, 111.0], [71.049202, 117.0], [73.028397, 56.0], [83.049301, 45.0], [84.0205, 18.0], [85.028297, 12.0], [85.064697, 22.0], [87.043999, 29.0], [97.028503, 36.0], [97.065102, 12.0], [99.0439, 28.0], [99.080498, 134.0], [101.0597, 72.0], [109.064796, 74.0], [111.044197, 12.0], [111.071602, 12.0], [111.080498, 400.0], [113.059799, 25.0], [115.039001, 838.0], [125.060501, 11.0], [127.0755, 118.0], [129.055099, 36.0], [129.091293, 73.0], [139.076096, 11.0], [145.049805, 94.0], [147.117004, 27.0], [153.090897, 22.0], [155.071304, 13.0], [165.128006, 50.0], [173.119095, 16.0], [181.123001, 12.0], [183.102402, 16.0], [201.054504, 13.0], [209.118301, 38.0], [225.007095, 13.0], [227.092499, 11.0], [227.128494, 50.0], [245.046402, 14.0], [245.105804, 24.0], [245.139496, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-7-(4-Methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid (delta mass: 294.1445 Da; putative annotation: N/A; putative formula: C20H22S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_RC11_01_3169:scan:352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326813", "EXTRACTSCAN": "5274", "SCANS": "5274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-4355677f8089f60f4dd7"}, "peaks": [[135.043793, 12.0], [135.086807, 12.0], [138.035095, 11.0], [142.882507, 14.0], [145.101395, 15.0], [149.093704, 25.0], [152.049393, 11.0], [161.098404, 20.0], [163.111404, 25.0], [173.1306, 14.0], [175.074097, 25.0], [189.124802, 19.0], [202.098801, 11.0], [212.151199, 11.0], [217.122803, 154.0], [249.150101, 177.0], [255.1689, 11.0], [261.107788, 54.0], [293.053894, 19.0], [293.139404, 999.0], [586.290894, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (delta mass: 481.0907 Da; putative annotation: N/A; putative formula: C26H15N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "960.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_RC2_01_2979:scan:179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326814", "EXTRACTSCAN": "5275", "SCANS": "5275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0029800000-d1372a7d1cc94beca2bc"}, "peaks": [[151.003006, 13.0], [178.998505, 22.0], [242.019302, 15.0], [259.027588, 22.0], [270.014893, 38.0], [271.024597, 119.0], [272.028015, 14.0], [287.019196, 76.0], [288.026093, 14.0], [316.022797, 999.0], [317.028687, 192.0], [318.032288, 17.0], [479.083099, 942.0], [480.086487, 145.0], [481.090088, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Caffeoyl-O-methyltyramine (delta mass: 313.1289 Da; putative annotation: N/A; putative formula: C22H19NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_GC5_01_3032:scan:294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326815", "EXTRACTSCAN": "5276", "SCANS": "5276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0419000000-bc09d1a0d7aaecffc62d"}, "peaks": [[135.045807, 57.0], [147.047394, 44.0], [148.052094, 124.0], [178.047195, 182.0], [190.042099, 38.0], [192.064194, 38.0], [246.044693, 30.0], [297.095398, 109.0], [312.126495, 999.0], [313.115112, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dihydroxy-2-(2,3,4-trihydroxyphenyl)chromen-4-one (delta mass: 637.1478 Da; putative annotation: N/A; putative formula: C29H27N5O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "938.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_GG4_01_3234:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326816", "EXTRACTSCAN": "5277", "SCANS": "5277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0419000000-f48a7e36176eca2f0a5d"}, "peaks": [[83.015404, 26.0], [102.843498, 14.0], [105.036301, 12.0], [107.009804, 13.0], [108.445198, 12.0], [125.0242, 76.0], [137.024094, 11.0], [147.008606, 19.0], [149.021805, 53.0], [151.002899, 227.0], [162.999496, 56.0], [169.005905, 15.0], [183.047897, 15.0], [191.0, 10.0], [215.033096, 14.0], [217.367599, 17.0], [229.052795, 34.0], [257.047607, 17.0], [273.037201, 16.0], [283.029297, 21.0], [287.128815, 14.0], [300.002106, 10.0], [300.024506, 17.0], [301.036987, 999.0], [302.040588, 53.0], [303.827789, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 316.1613 Da; putative annotation: N/A; putative formula: C26H20O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_GG4_01_3234:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326817", "EXTRACTSCAN": "5278", "SCANS": "5278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0219000000-3a44e0f6b759b58071d2"}, "peaks": [[83.053101, 22.0], [93.035103, 52.0], [94.038902, 50.0], [121.028198, 158.0], [123.032402, 74.0], [159.044098, 21.0], [188.101395, 23.0], [189.0961, 156.0], [190.101898, 46.0], [205.087402, 152.0], [206.087097, 42.0], [208.108795, 24.0], [311.128204, 999.0], [312.132507, 195.0], [313.132507, 78.0], [314.140106, 45.0], [315.160492, 268.0], [316.160004, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 554.3458 Da; putative annotation: N/A; putative formula: C30H50O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_GG5_01_3139:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326818", "EXTRACTSCAN": "5279", "SCANS": "5279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0379000000-840d07389352d23ca8c0"}, "peaks": [[106.040398, 77.0], [121.026497, 57.0], [122.031998, 54.0], [154.022293, 39.0], [181.065399, 27.0], [191.107101, 239.0], [203.127808, 215.0], [207.099899, 602.0], [208.106094, 59.0], [219.098495, 76.0], [221.115997, 60.0], [268.101105, 62.0], [312.156586, 14.0], [313.146301, 999.0], [314.146515, 232.0], [315.148407, 56.0], [315.180603, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 320.1987 Da; putative annotation: N/A; putative formula: C19H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:7011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326819", "EXTRACTSCAN": "5280", "SCANS": "5280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02bb-3903600000-f5cd7566eb0702e16a28"}, "peaks": [[55.026798, 42.0], [59.013401, 79.0], [71.013397, 82.0], [75.008698, 110.0], [85.029503, 186.0], [87.0084, 44.0], [92.060898, 30.0], [92.065903, 44.0], [95.013397, 71.0], [96.789497, 21.0], [99.008698, 101.0], [103.003197, 79.0], [103.898399, 23.0], [113.024498, 999.0], [115.095703, 20.0], [117.019096, 76.0], [129.018997, 33.0], [150.068497, 25.0], [156.729706, 23.0], [157.013794, 37.0], [175.024597, 435.0], [193.035004, 74.0], [215.017197, 28.0], [251.165604, 126.0], [318.183685, 40.0], [319.191711, 607.0], [319.229401, 30.0], [427.180786, 250.0], [433.219604, 42.0], [495.22229, 929.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 482.2067 Da; putative annotation: N/A; putative formula: C27H26N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326820", "EXTRACTSCAN": "5281", "SCANS": "5281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3951201000-31dfd07fdf543eaaa694"}, "peaks": [[51.248699, 16.0], [59.013599, 79.0], [71.013702, 76.0], [72.992897, 17.0], [73.033699, 15.0], [75.008598, 36.0], [77.870697, 16.0], [85.029404, 196.0], [87.008598, 69.0], [89.024498, 45.0], [92.060997, 27.0], [95.013901, 63.0], [99.008698, 52.0], [101.024902, 20.0], [103.0037, 72.0], [113.024399, 999.0], [113.032402, 28.0], [115.003799, 40.0], [117.019302, 46.0], [127.050797, 23.0], [129.019394, 48.0], [145.061798, 38.0], [157.014099, 48.0], [175.024597, 457.0], [193.035706, 67.0], [198.268005, 20.0], [211.0401, 604.0], [211.134094, 104.0], [251.1418, 36.0], [269.150787, 396.0], [325.44931, 20.0], [356.688904, 19.0], [387.072693, 265.0], [387.164307, 97.0], [419.229004, 20.0], [433.223114, 256.0], [477.213104, 269.0], [657.277283, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 306.1835 Da; putative annotation: N/A; putative formula: C18H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326821", "EXTRACTSCAN": "5282", "SCANS": "5282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3904000000-7d0117953f9aae083f07"}, "peaks": [[59.0135, 67.0], [71.013901, 91.0], [75.008598, 74.0], [84.3535, 20.0], [84.689598, 17.0], [85.029503, 233.0], [87.008797, 22.0], [92.064697, 22.0], [95.013802, 57.0], [99.008698, 64.0], [101.0242, 21.0], [102.993202, 24.0], [103.003799, 71.0], [112.975998, 18.0], [112.985397, 26.0], [113.016296, 26.0], [113.024399, 999.0], [117.019897, 27.0], [129.019196, 45.0], [136.053299, 35.0], [157.013901, 27.0], [169.123093, 190.0], [175.024796, 412.0], [193.036102, 58.0], [225.002396, 19.0], [237.111404, 57.0], [261.187408, 28.0], [305.1763, 695.0], [305.208496, 34.0], [345.156586, 133.0], [377.598206, 21.0], [413.135406, 38.0], [413.18161, 87.0], [413.22699, 37.0], [481.204193, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 342.0948 Da; putative annotation: N/A; putative formula: C15H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326822", "EXTRACTSCAN": "5283", "SCANS": "5283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-40aa11fe3cfaa2b1a8c9"}, "peaks": [[50.1022, 11.0], [53.052799, 13.0], [57.9856, 13.0], [58.775799, 15.0], [68.726196, 13.0], [70.755096, 14.0], [79.957199, 54.0], [80.964897, 51.0], [92.064697, 34.0], [200.591904, 20.0], [212.002304, 999.0], [212.023102, 31.0], [213.005203, 38.0], [213.998505, 22.0], [272.8591, 16.0], [377.020203, 18.0], [492.578003, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 109.9978 Da; putative annotation: N/A; putative formula: CH-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:4431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326823", "EXTRACTSCAN": "5284", "SCANS": "5284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-6900000000-5a4a127fbc95679c89c2"}, "peaks": [[52.124401, 15.0], [59.0131, 32.0], [62.749001, 16.0], [63.234001, 16.0], [68.455399, 16.0], [71.013397, 29.0], [72.992699, 82.0], [75.008301, 533.0], [87.0084, 60.0], [89.024101, 67.0], [96.057503, 18.0], [103.747002, 19.0], [108.471001, 18.0], [135.029907, 999.0], [150.197998, 17.0], [161.024704, 36.0], [163.060303, 35.0], [171.236206, 18.0], [200.545395, 20.0], [245.025894, 38.0], [245.048798, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 144.0785 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:4368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326824", "EXTRACTSCAN": "5285", "SCANS": "5285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-3904200000-080f9ea935644c5d979c"}, "peaks": [[59.012798, 155.0], [71.012703, 168.0], [73.028503, 13.0], [83.012802, 67.0], [85.028503, 23.0], [87.007698, 273.0], [89.020203, 12.0], [89.0233, 241.0], [95.012703, 20.0], [97.028397, 12.0], [99.007698, 11.0], [101.0233, 194.0], [113.0233, 263.0], [115.039001, 14.0], [115.075401, 789.0], [119.033897, 108.0], [125.023201, 20.0], [129.018402, 13.0], [129.091003, 333.0], [131.034103, 36.0], [139.075394, 73.0], [141.018295, 26.0], [143.033997, 102.0], [149.044601, 13.0], [157.086105, 96.0], [159.028702, 12.0], [161.044601, 163.0], [179.055298, 177.0], [187.096802, 23.0], [205.106995, 34.0], [217.107697, 43.0], [259.118195, 11.0], [277.128815, 26.0], [323.097809, 349.0], [341.108093, 999.0], [439.181396, 589.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 410.1035 Da; putative annotation: N/A; putative formula: C19H22O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:1293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326825", "EXTRACTSCAN": "5286", "SCANS": "5286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-4509400000-af4ed4effa6d2a986f42"}, "peaks": [[53.364201, 31.0], [53.589199, 35.0], [59.012798, 156.0], [71.012901, 97.0], [75.2257, 33.0], [89.023399, 202.0], [101.0233, 56.0], [113.0233, 64.0], [115.386101, 36.0], [119.033997, 141.0], [136.162201, 38.0], [144.344193, 35.0], [172.913498, 33.0], [179.055801, 220.0], [184.876404, 38.0], [198.620407, 34.0], [243.035599, 79.0], [303.5047, 137.0], [328.7276, 37.0], [341.108185, 999.0], [363.091309, 45.0], [409.096313, 467.0], [441.338715, 45.0], [489.797913, 35.0], [609.635681, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 542.105 Da; putative annotation: N/A; putative formula: C20H23N4O12P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:4164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326826", "EXTRACTSCAN": "5287", "SCANS": "5287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-6985000000-062b45fbde9f101a3a65"}, "peaks": [[54.0425, 40.0], [57.033501, 69.0], [57.6856, 48.0], [58.8358, 44.0], [72.982597, 39.0], [85.028503, 999.0], [111.494797, 40.0], [119.049599, 49.0], [129.018494, 110.0], [141.016006, 80.0], [147.028793, 244.0], [151.000595, 44.0], [163.039597, 55.0], [177.790695, 44.0], [191.019104, 932.0], [209.029694, 673.0], [213.001297, 309.0], [223.607895, 42.0], [231.011902, 440.0], [249.360596, 44.0], [303.504211, 224.0], [308.571411, 44.0], [333.058289, 69.0], [355.066986, 236.0], [364.964508, 47.0], [377.048889, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 550.2417 Da; putative annotation: N/A; putative formula: C28H38O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:4308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326827", "EXTRACTSCAN": "5288", "SCANS": "5288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9754000000-abeb6d8b135983343c1f"}, "peaks": [[57.033699, 80.0], [68.901703, 72.0], [85.028397, 999.0], [88.627602, 98.0], [90.552902, 69.0], [125.307999, 70.0], [129.018005, 138.0], [135.234604, 76.0], [147.029099, 125.0], [191.019104, 675.0], [209.029602, 652.0], [255.621094, 69.0], [284.637787, 70.0], [303.490387, 116.0], [303.510406, 291.0], [322.669098, 76.0], [355.067108, 139.0], [454.834595, 75.0], [659.320984, 86.0], [716.648376, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 341.9908 Da; putative annotation: N/A; putative formula: C9H12O10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:4889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326828", "EXTRACTSCAN": "5289", "SCANS": "5289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9606300000-ba8ff95b3dbc0d6b4e45"}, "peaks": [[55.945301, 55.0], [59.012798, 928.0], [59.405399, 51.0], [60.558498, 51.0], [60.870701, 48.0], [61.645, 55.0], [66.670601, 48.0], [71.012802, 517.0], [72.430801, 49.0], [78.958298, 47.0], [88.1203, 50.0], [89.023399, 855.0], [90.071404, 45.0], [95.0131, 51.0], [97.916801, 48.0], [101.0233, 332.0], [101.9655, 52.0], [113.0233, 417.0], [117.337997, 56.0], [119.033897, 490.0], [134.509003, 54.0], [137.106506, 49.0], [139.832001, 51.0], [143.033798, 70.0], [147.313202, 61.0], [151.665207, 66.0], [161.044907, 79.0], [178.999405, 53.0], [179.055405, 227.0], [190.063202, 77.0], [205.086304, 130.0], [223.362198, 55.0], [293.542389, 54.0], [296.105713, 55.0], [300.027496, 940.0], [301.035095, 702.0], [302.954712, 65.0], [311.128815, 69.0], [325.091705, 61.0], [341.139404, 324.0], [463.053192, 101.0], [463.087402, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetin 3-O-.beta.-D-glucose-6'-acetate (delta mass: 476.0707 Da; putative annotation: N/A; putative formula: C13H24N4O9S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:5169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326829", "EXTRACTSCAN": "5290", "SCANS": "5290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0009060000-32445712cffbb257873c"}, "peaks": [[90.470398, 10.0], [151.002396, 37.0], [178.998093, 25.0], [255.028702, 15.0], [271.024689, 24.0], [300.027313, 936.0], [301.035004, 509.0], [303.499512, 26.0], [380.921112, 10.0], [463.088013, 47.0], [505.098511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 240.0998 Da; putative annotation: N/A; putative formula: C12H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326830", "EXTRACTSCAN": "5291", "SCANS": "5291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0379000000-5f1e9a68fa16fe2b001f"}, "peaks": [[134.035995, 23.0], [149.059692, 12.0], [151.111694, 203.0], [178.026398, 19.0], [193.049805, 94.0], [195.101807, 135.0], [221.059906, 15.0], [223.076096, 13.0], [237.055695, 12.0], [239.071106, 57.0], [249.055496, 55.0], [250.063599, 16.0], [266.058594, 16.0], [267.066315, 560.0], [281.081696, 36.0], [282.0896, 247.0], [297.11319, 177.0], [308.069305, 13.0], [311.056305, 84.0], [323.092285, 20.0], [326.07959, 295.0], [341.102997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Oxododecanedioic acid (delta mass: 442.1486 Da; putative annotation: N/A; putative formula: C31H23OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326831", "EXTRACTSCAN": "5292", "SCANS": "5292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-7b59a648b9eb41948355"}, "peaks": [[99.007301, 70.0], [125.095901, 14.0], [141.029205, 64.0], [163.111603, 24.0], [181.122299, 70.0], [199.133194, 46.0], [207.101898, 137.0], [225.112701, 343.0], [243.123398, 999.0], [260.958893, 12.0], [319.109314, 11.0], [423.131409, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 223.1293 Da; putative annotation: N/A; putative formula: C7H13N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D128_NEG:scan:648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326832", "EXTRACTSCAN": "5293", "SCANS": "5293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-001f0ab1d5e96772f7cf"}, "peaks": [[71.013298, 110.0], [72.016502, 15.0], [72.992599, 82.0], [73.028702, 11.0], [83.0131, 11.0], [85.0289, 445.0], [86.032303, 134.0], [87.008102, 18.0], [89.023697, 33.0], [95.013298, 139.0], [96.016602, 61.0], [99.008202, 17.0], [101.023598, 24.0], [103.002899, 16.0], [113.023697, 999.0], [114.0271, 350.0], [115.002998, 62.0], [116.006203, 15.0], [129.018494, 14.0], [131.033997, 33.0], [133.013504, 82.0], [134.016602, 18.0], [146.471893, 11.0], [157.013504, 22.0], [158.016602, 11.0], [175.023895, 253.0], [176.027206, 110.0], [177.127502, 74.0], [178.050095, 13.0], [178.130905, 142.0], [193.034393, 55.0], [194.037598, 28.0], [222.120193, 29.0], [398.151886, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxybenzaldehyde - 40.0 eV (delta mass: 27.9945 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "149.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL32:scan:634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326833", "EXTRACTSCAN": "5294", "SCANS": "5294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-6900000000-ebdfb9ac0631d583114f"}, "peaks": [[59.014801, 54.0], [65.038498, 13.0], [91.018204, 41.0], [92.026703, 990.0], [93.034103, 99.0], [106.027, 22.0], [107.008904, 45.0], [119.032097, 47.0], [120.019997, 77.0], [121.028702, 999.0], [131.032806, 25.0], [134.025299, 119.0], [149.044205, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 398.0998 Da; putative annotation: N/A; putative formula: C16H23N4O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_108LM_SKWD-24-1-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run193:scan:2112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326834", "EXTRACTSCAN": "5295", "SCANS": "5295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0006900000-9954b86b50d3793a55df"}, "peaks": [[151.003403, 17.0], [178.998001, 10.0], [271.025787, 16.0], [300.027588, 379.0], [301.035492, 168.0], [397.093201, 157.0], [463.088501, 999.0], [861.190186, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347732-02!methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:3948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326835", "EXTRACTSCAN": "5296", "SCANS": "5296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0179010000-0f822dfbf137d1f3ae92"}, "peaks": [[112.9842, 182.0], [180.972, 30.0], [192.078293, 16.0], [215.107101, 20.0], [216.078796, 91.0], [217.086197, 58.0], [246.0168, 29.0], [248.960098, 44.0], [259.098114, 19.0], [268.000092, 14.0], [272.069305, 18.0], [275.093414, 12.0], [289.071899, 999.0], [311.053497, 15.0], [315.087585, 201.0], [316.947815, 11.0], [332.090393, 433.0], [337.07019, 12.0], [347.113708, 681.0], [354.07309, 24.0], [369.095795, 111.0], [375.195099, 14.0], [447.181091, 77.0], [521.218384, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 308.2721 Da; putative annotation: N/A; putative formula: C20H36O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096825_n:scan:2421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326836", "EXTRACTSCAN": "5297", "SCANS": "5297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-2970000000-96c4762ecd7064917789"}, "peaks": [[58.906898, 19.0], [59.506401, 14.0], [62.017101, 15.0], [63.656101, 17.0], [66.312401, 16.0], [67.616402, 17.0], [70.028198, 87.0], [71.0485, 60.0], [76.621803, 19.0], [80.674599, 17.0], [87.054901, 61.0], [90.150002, 20.0], [121.1315, 22.0], [130.031799, 209.0], [134.983002, 20.0], [137.137207, 19.0], [146.080902, 999.0], [146.310303, 21.0], [147.058701, 118.0], [159.247299, 22.0], [174.955795, 19.0], [185.701706, 19.0], [217.118698, 352.0], [277.122314, 848.0], [307.264587, 34.0], [437.732391, 22.0], [568.099426, 22.0], [585.388672, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 416.1476 Da; putative annotation: N/A; putative formula: C25H25N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097063_n:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326837", "EXTRACTSCAN": "5298", "SCANS": "5298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9414350000-58498853a0b9acf04227"}, "peaks": [[59.012402, 999.0], [63.141899, 114.0], [70.401199, 119.0], [71.012398, 703.0], [85.027702, 139.0], [89.023399, 626.0], [94.118202, 124.0], [101.022797, 205.0], [109.930496, 106.0], [114.963898, 125.0], [124.334099, 157.0], [144.201004, 186.0], [149.044296, 159.0], [168.041794, 289.0], [175.096497, 246.0], [205.048599, 169.0], [275.079407, 171.0], [357.099487, 245.0], [369.098389, 512.0], [370.108185, 202.0], [385.131714, 229.0], [389.125488, 231.0], [400.116913, 250.0], [415.139893, 387.0], [433.25531, 154.0], [489.572601, 153.0], [535.178101, 671.0], [547.181213, 706.0], [565.194275, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 567.5228 Da; putative annotation: N/A; putative formula: C35H69NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "746.579000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_LINE_NEG:scan:7400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326838", "EXTRACTSCAN": "5299", "SCANS": "5299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9653000000-cfb7607318893493d5b4"}, "peaks": [[58.141998, 58.0], [59.013802, 999.0], [71.013901, 523.0], [85.029404, 48.0], [88.205704, 59.0], [89.024498, 869.0], [101.024399, 496.0], [102.956802, 55.0], [113.024399, 338.0], [117.944603, 50.0], [119.035103, 500.0], [134.895706, 74.0], [144.923904, 102.0], [152.996307, 67.0], [179.057297, 110.0], [180.895203, 57.0], [253.217102, 421.0], [253.253799, 341.0], [254.220901, 244.0], [267.195892, 81.0], [281.248108, 209.0], [282.254486, 103.0], [299.259399, 175.0], [354.301208, 960.0], [584.526184, 207.0], [746.577026, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 316.0397 Da; putative annotation: N/A; putative formula: C8H16N2O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:8371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326839", "EXTRACTSCAN": "5300", "SCANS": "5300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-2739000000-6229209ceda4bc3746a5"}, "peaks": [[52.390099, 40.0], [59.013199, 88.0], [59.688, 40.0], [71.013397, 75.0], [73.109596, 43.0], [83.049896, 237.0], [89.0242, 89.0], [92.236702, 41.0], [93.0345, 46.0], [104.425102, 41.0], [113.024399, 44.0], [121.029503, 277.0], [123.008904, 56.0], [125.024399, 121.0], [127.688004, 41.0], [128.301804, 39.0], [130.008896, 40.0], [135.029999, 75.0], [141.019501, 45.0], [145.029694, 52.0], [166.696899, 47.0], [168.0065, 90.0], [169.014206, 792.0], [189.091797, 211.0], [189.983902, 58.0], [194.481705, 46.0], [200.826294, 39.0], [203.071503, 91.0], [205.087006, 445.0], [211.024796, 149.0], [227.068802, 245.0], [241.034897, 52.0], [297.373901, 44.0], [298.894287, 45.0], [300.998291, 48.0], [301.05661, 182.0], [311.128815, 999.0], [312.132507, 161.0], [313.05661, 43.0], [327.123291, 99.0], [333.111206, 717.0], [334.114594, 185.0], [363.35611, 44.0], [375.977203, 50.0], [379.017792, 40.0], [401.096497, 52.0], [451.801697, 44.0], [458.385101, 42.0], [499.552307, 44.0], [609.83313, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 100.052 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:1458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326840", "EXTRACTSCAN": "5301", "SCANS": "5301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9220000000-f032f72ce1ab08f4b0c8"}, "peaks": [[51.714298, 29.0], [55.0187, 29.0], [59.013901, 999.0], [71.013901, 353.0], [71.050102, 107.0], [72.992699, 43.0], [75.445396, 32.0], [78.959, 91.0], [79.4916, 30.0], [85.029503, 71.0], [89.024399, 213.0], [91.460602, 59.0], [92.5205, 35.0], [99.045097, 190.0], [101.0243, 130.0], [113.024597, 65.0], [117.055801, 285.0], [119.035202, 144.0], [182.488205, 47.0], [198.662994, 42.0], [246.869797, 41.0], [279.108002, 536.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 125.9643 Da; putative annotation: N/A; putative formula: C2N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D7_666:scan:239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326841", "EXTRACTSCAN": "5302", "SCANS": "5302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4910000000-b3bf0eff8c58a471455d"}, "peaks": [[59.012901, 162.0], [70.900803, 17.0], [71.0131, 171.0], [71.570801, 16.0], [73.028603, 41.0], [81.613403, 19.0], [85.029198, 29.0], [89.023804, 123.0], [90.305496, 19.0], [93.914597, 19.0], [101.0242, 29.0], [114.878601, 18.0], [150.990601, 23.0], [151.048599, 30.0], [151.051498, 20.0], [151.061005, 999.0], [177.102402, 24.0], [196.661407, 19.0], [215.031296, 38.0], [251.657501, 22.0], [257.019012, 62.0], [263.257294, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 341.1839 Da; putative annotation: N/A; putative formula: C17H27NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_G10:scan:1124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326842", "EXTRACTSCAN": "5303", "SCANS": "5303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0081-8900000000-85807a8c4ef973b0e88c"}, "peaks": [[51.6045, 157.0], [56.506802, 183.0], [59.0131, 375.0], [61.987801, 200.0], [71.013397, 384.0], [89.024101, 999.0], [91.915497, 252.0], [101.0242, 372.0], [113.024399, 251.0], [120.972298, 242.0], [131.035095, 912.0], [139.339706, 218.0], [149.045395, 486.0], [198.332703, 235.0], [239.764801, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 348.122 Da; putative annotation: N/A; putative formula: C19H24O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_G2:scan:697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326843", "EXTRACTSCAN": "5304", "SCANS": "5304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9510000000-24e8626176bbda716ad1"}, "peaks": [[59.013199, 543.0], [62.238899, 90.0], [71.013298, 620.0], [75.733498, 80.0], [76.848, 99.0], [80.122299, 84.0], [80.492104, 86.0], [89.015503, 99.0], [89.024101, 999.0], [95.120003, 85.0], [101.023804, 115.0], [108.5457, 104.0], [110.096603, 94.0], [113.024696, 115.0], [125.024498, 345.0], [131.035294, 135.0], [149.045593, 248.0], [168.043198, 242.0], [169.085602, 149.0], [183.066406, 221.0], [233.067795, 229.0], [293.087891, 320.0], [308.685211, 99.0], [343.127106, 99.0], [404.336487, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 206.0425 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run140:scan:2074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326844", "EXTRACTSCAN": "5305", "SCANS": "5305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900050000-d41f67132c7d50211f27"}, "peaks": [[83.013802, 18.0], [83.050102, 25.0], [85.029404, 21.0], [99.008698, 237.0], [109.029503, 23.0], [111.008797, 97.0], [111.045197, 34.0], [112.987999, 290.0], [115.0037, 24.0], [121.029503, 229.0], [123.045197, 48.0], [129.019394, 118.0], [137.024506, 83.0], [142.998703, 43.0], [145.014297, 126.0], [155.035095, 86.0], [173.009201, 304.0], [202.078796, 35.0], [205.0354, 57.0], [205.087006, 19.0], [311.040802, 12.0], [405.118988, 61.0], [421.113708, 14.0], [423.129486, 32.0], [527.15509, 999.0], [701.171021, 100.0], [733.276611, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 575.5276 Da; putative annotation: N/A; putative formula: C37H69NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.584000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:9953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326845", "EXTRACTSCAN": "5306", "SCANS": "5306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9300020100-ea954d14315a50acf7ae"}, "peaks": [[59.009499, 51.0], [59.012501, 999.0], [71.012497, 560.0], [72.991798, 43.0], [83.012398, 29.0], [85.028198, 110.0], [89.023102, 324.0], [90.697998, 26.0], [95.012497, 39.0], [101.023201, 311.0], [101.029503, 41.0], [113.023003, 125.0], [119.0336, 222.0], [131.033798, 49.0], [143.033203, 62.0], [161.044296, 39.0], [179.054901, 86.0], [185.513794, 29.0], [253.253601, 74.0], [281.247986, 36.0], [299.259003, 56.0], [320.970306, 29.0], [324.293488, 41.0], [519.744019, 32.0], [574.521423, 443.0], [592.531006, 172.0], [754.585388, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-O-Feruloylquinic acid (delta mass: 368.127 Da; putative annotation: N/A; putative formula: C22H24OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8492:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326846", "EXTRACTSCAN": "5307", "SCANS": "5307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0902000000-38c1d4f93a1720c4d9b6"}, "peaks": [[117.0345, 23.0], [134.037399, 299.0], [149.062195, 50.0], [155.034805, 37.0], [173.044098, 74.0], [191.056107, 80.0], [193.050797, 999.0], [367.104889, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 463.3061 Da; putative annotation: N/A; putative formula: C26H37N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:2682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326847", "EXTRACTSCAN": "5308", "SCANS": "5308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9601002000-9b29c93dcb1f44d50671"}, "peaks": [[59.013199, 999.0], [59.210999, 24.0], [59.521599, 28.0], [60.180901, 26.0], [61.987499, 229.0], [68.994904, 142.0], [71.0131, 536.0], [83.050102, 29.0], [85.028801, 106.0], [87.008301, 34.0], [89.0242, 926.0], [89.264503, 29.0], [100.9608, 29.0], [101.0242, 556.0], [112.986, 236.0], [113.024498, 331.0], [115.0774, 38.0], [119.034897, 376.0], [125.097198, 125.0], [126.099899, 37.0], [131.035095, 52.0], [134.037994, 29.0], [143.035095, 45.0], [161.024994, 43.0], [161.046402, 40.0], [161.8461, 30.0], [163.010498, 30.0], [179.057404, 214.0], [187.098007, 67.0], [199.582108, 35.0], [225.223694, 214.0], [271.230713, 72.0], [302.541504, 34.0], [326.268097, 650.0], [426.325592, 140.0], [606.392029, 853.0], [642.36377, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 86.0371 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool6_20230523065023:scan:2192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326848", "EXTRACTSCAN": "5309", "SCANS": "5309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9500000000-40debce2e71e2b931f39"}, "peaks": [[54.621498, 17.0], [55.017799, 42.0], [57.033401, 54.0], [58.0051, 16.0], [59.009399, 34.0], [59.012798, 776.0], [64.385803, 14.0], [69.033401, 26.0], [71.012802, 999.0], [72.992104, 20.0], [73.028397, 316.0], [81.0336, 27.0], [83.012703, 146.0], [85.028397, 367.0], [87.007599, 45.0], [89.0233, 652.0], [89.029198, 17.0], [95.012802, 35.0], [95.088799, 16.0], [97.028198, 49.0], [99.007599, 140.0], [101.015602, 21.0], [101.0233, 814.0], [101.029297, 12.0], [101.031097, 14.0], [111.007797, 98.0], [112.295998, 16.0], [113.015099, 24.0], [113.023399, 396.0], [119.034103, 26.0], [125.023201, 91.0], [126.967201, 16.0], [129.018494, 25.0], [131.033997, 297.0], [143.033905, 58.0], [146.936905, 18.0], [149.044601, 90.0], [159.0289, 83.0], [161.0448, 295.0], [177.857407, 14.0], [183.632706, 19.0], [225.003906, 35.0], [233.065994, 32.0], [256.256592, 14.0], [289.165985, 162.0], [421.208099, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 293.9289 Da; putative annotation: N/A; putative formula: C10H-2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "602.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M4-0803-NEG:scan:1408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326849", "EXTRACTSCAN": "5310", "SCANS": "5310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0209300000-03b5d35bd7d01160af38"}, "peaks": [[87.009102, 29.0], [96.967697, 11.0], [119.038498, 29.0], [170.044296, 73.0], [176.9319, 21.0], [194.941193, 24.0], [194.951599, 97.0], [220.089005, 23.0], [292.92749, 40.0], [308.100189, 999.0], [406.075195, 389.0], [467.715698, 33.0], [504.047211, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 618.2904 Da; putative annotation: N/A; putative formula: C30H42N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G6_206:scan:1468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326850", "EXTRACTSCAN": "5311", "SCANS": "5311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9610200300-abc6bcf00ca40fece131"}, "peaks": [[54.054901, 198.0], [59.0131, 999.0], [71.0131, 531.0], [89.0242, 864.0], [92.5336, 280.0], [101.024101, 276.0], [104.939102, 249.0], [109.527702, 236.0], [113.024498, 427.0], [127.293503, 246.0], [128.047302, 234.0], [171.958893, 249.0], [179.056198, 251.0], [215.345093, 290.0], [239.524597, 313.0], [410.975586, 247.0], [453.344696, 263.0], [485.448486, 272.0], [553.58197, 260.0], [777.331116, 963.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 757.5668 Da; putative annotation: N/A; putative formula: C50H71N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1114.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:4390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326851", "EXTRACTSCAN": "5312", "SCANS": "5312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-080f1ae5d41b4f3fbafa"}, "peaks": [[74.622299, 23.0], [78.0355, 24.0], [78.678299, 24.0], [84.579002, 20.0], [89.752502, 21.0], [100.228897, 23.0], [179.108597, 70.0], [192.577896, 25.0], [219.524307, 23.0], [245.156097, 80.0], [271.138, 29.0], [289.145905, 26.0], [311.203308, 90.0], [313.218292, 150.0], [336.128906, 22.0], [339.1987, 272.0], [340.203705, 32.0], [357.208008, 999.0], [358.212708, 99.0], [359.217102, 37.0], [756.063599, 29.0], [826.758728, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 534.4872 Da; putative annotation: N/A; putative formula: C32H62N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.543000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:6412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326852", "EXTRACTSCAN": "5313", "SCANS": "5313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9430030000-a06bfee113688d215fd1"}, "peaks": [[59.014099, 999.0], [59.275799, 22.0], [60.017601, 50.0], [71.014198, 484.0], [72.017502, 42.0], [83.014801, 18.0], [85.029701, 65.0], [89.017601, 31.0], [89.024696, 734.0], [90.028198, 70.0], [95.014503, 29.0], [97.978302, 15.0], [101.024902, 414.0], [102.028702, 48.0], [112.0774, 18.0], [113.024902, 266.0], [113.034599, 19.0], [114.028801, 24.0], [119.0355, 377.0], [120.039001, 32.0], [131.036407, 38.0], [143.035599, 24.0], [149.046799, 14.0], [161.047806, 21.0], [179.057602, 52.0], [225.223602, 139.0], [226.226593, 74.0], [237.223007, 28.0], [238.227402, 24.0], [253.218597, 38.0], [254.221603, 16.0], [255.235001, 44.0], [256.237701, 35.0], [270.244598, 17.0], [271.229797, 39.0], [272.2323, 32.0], [277.218201, 73.0], [278.2211, 59.0], [278.251312, 59.0], [279.253693, 53.0], [296.262299, 74.0], [297.265015, 57.0], [307.247406, 18.0], [312.253815, 18.0], [532.476013, 107.0], [533.479004, 476.0], [550.486389, 40.0], [551.487915, 278.0], [713.39917, 20.0], [713.542297, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 806.5231 Da; putative annotation: N/A; putative formula: C51H70N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1163.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-3_NEG:scan:5488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326853", "EXTRACTSCAN": "5314", "SCANS": "5314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000100-ca323ffdd724712aee2b"}, "peaks": [[179.108398, 17.0], [191.108597, 51.0], [192.115097, 12.0], [204.117493, 13.0], [311.202515, 13.0], [313.218414, 155.0], [339.197296, 95.0], [357.208405, 999.0], [358.212891, 14.0], [781.375427, 28.0], [782.375488, 85.0], [783.375977, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinaldic acid (delta mass: 261.0226 Da; putative annotation: N/A; putative formula: C9H12NO4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std2_7_21:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326854", "EXTRACTSCAN": "5315", "SCANS": "5315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c0-0900200000-378b0bbd8812626e2d1f"}, "peaks": [[86.050797, 16.0], [94.388702, 18.0], [128.050995, 999.0], [172.027893, 11.0], [172.041, 749.0], [172.056107, 33.0], [196.005203, 18.0], [277.997498, 63.0], [352.472107, 20.0], [389.075012, 52.0], [433.064301, 590.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 569.4285 Da; putative annotation: N/A; putative formula: C32H59NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "748.485000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096989_n:scan:2694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326855", "EXTRACTSCAN": "5316", "SCANS": "5316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9600000100-c43c449e04651abfbcd3"}, "peaks": [[54.4697, 125.0], [55.258202, 104.0], [59.012299, 999.0], [59.655602, 129.0], [60.810398, 111.0], [61.840401, 122.0], [71.012199, 573.0], [75.833504, 117.0], [89.023003, 927.0], [97.654602, 126.0], [101.022903, 659.0], [101.218498, 120.0], [108.381699, 122.0], [113.023102, 260.0], [119.033302, 517.0], [138.211807, 144.0], [179.055206, 236.0], [184.060303, 222.0], [320.765015, 163.0], [438.395813, 176.0], [471.666809, 165.0], [522.415588, 279.0], [637.50708, 160.0], [702.476624, 587.0], [746.118408, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 810.4068 Da; putative annotation: N/A; putative formula: C40H63N2O13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.432000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-B-CC:scan:6435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326856", "EXTRACTSCAN": "5317", "SCANS": "5317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-b3325c84da4e9d6fc153"}, "peaks": [[71.012199, 28.0], [72.991501, 136.0], [74.134697, 18.0], [75.007202, 111.0], [85.028, 325.0], [87.007698, 18.0], [89.022598, 21.0], [95.012199, 82.0], [99.007103, 21.0], [103.002502, 38.0], [113.0149, 27.0], [113.023003, 999.0], [113.031303, 22.0], [115.003403, 16.0], [116.981499, 47.0], [158.992294, 26.0], [161.007507, 45.0], [175.023697, 326.0], [179.055298, 16.0], [193.035095, 46.0], [214.029297, 19.0], [487.34549, 29.0], [616.843079, 19.0], [825.424011, 79.0], [913.538025, 22.0], [965.200623, 24.0], [985.430298, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 374.1575 Da; putative annotation: N/A; putative formula: C15H14N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326857", "EXTRACTSCAN": "5318", "SCANS": "5318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-4911000000-c2f6c25d16bbb653f70d"}, "peaks": [[57.034599, 168.0], [59.013901, 999.0], [69.035004, 29.0], [71.014, 488.0], [73.029602, 87.0], [83.014397, 28.0], [85.029503, 145.0], [89.024597, 344.0], [91.459396, 94.0], [101.024597, 230.0], [108.022202, 31.0], [113.024803, 147.0], [119.035301, 134.0], [121.029297, 70.0], [121.066299, 28.0], [122.037399, 88.0], [123.081398, 30.0], [125.060799, 61.0], [133.050705, 73.0], [134.037201, 33.0], [135.045502, 117.0], [137.024796, 32.0], [138.032394, 314.0], [139.076706, 256.0], [143.0354, 32.0], [146.037903, 240.0], [151.061295, 261.0], [161.046799, 55.0], [161.061096, 130.0], [166.063599, 66.0], [167.071503, 296.0], [173.506699, 31.0], [175.061493, 73.0], [179.056396, 127.0], [179.070999, 44.0], [183.066498, 920.0], [183.102707, 721.0], [195.578796, 34.0], [197.1185, 134.0], [219.751801, 28.0], [225.113403, 262.0], [238.493896, 29.0], [255.123993, 54.0], [284.471313, 29.0], [295.104889, 156.0], [313.114197, 580.0], [327.124603, 121.0], [334.600708, 32.0], [345.118286, 35.0], [455.842407, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 360.178 Da; putative annotation: N/A; putative formula: C17H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326858", "EXTRACTSCAN": "5319", "SCANS": "5319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-067r-9600000000-171c8b072277212028bc"}, "peaks": [[50.264999, 76.0], [53.458698, 81.0], [59.013901, 999.0], [68.995903, 776.0], [71.013901, 510.0], [73.029602, 110.0], [78.959198, 121.0], [85.029701, 105.0], [89.024498, 623.0], [91.457603, 105.0], [91.462402, 326.0], [97.948799, 116.0], [98.636398, 101.0], [101.024597, 317.0], [112.985802, 234.0], [116.331802, 109.0], [119.035103, 282.0], [119.116203, 106.0], [120.112999, 101.0], [125.024399, 124.0], [131.035004, 314.0], [132.9142, 152.0], [149.046204, 153.0], [161.046799, 193.0], [170.804398, 119.0], [179.280304, 125.0], [183.102997, 469.0], [191.0569, 152.0], [297.119598, 284.0], [331.179199, 202.0], [339.9375, 128.0], [399.71701, 118.0], [464.750092, 133.0], [475.296112, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Oleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 418.2201 Da; putative annotation: N/A; putative formula: C18H22N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "896.514000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_12_NEG_fotoquimica_escuro_MB1_20min:scan:3780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326859", "EXTRACTSCAN": "5320", "SCANS": "5320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190210000-4f35a71d9ea140de9eb0"}, "peaks": [[112.982903, 16.0], [140.011093, 39.0], [196.036407, 146.0], [196.053207, 14.0], [214.044907, 33.0], [236.034698, 62.0], [264.010712, 16.0], [264.024414, 16.0], [281.220795, 16.0], [281.24469, 999.0], [417.233002, 21.0], [478.293304, 293.0], [500.25351, 45.0], [500.27951, 23.0], [500.298309, 23.0], [506.286011, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 375.2537 Da; putative annotation: N/A; putative formula: C19H38NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3F:scan:323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326860", "EXTRACTSCAN": "5321", "SCANS": "5321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3290000000-0ae323e987f90222e44f"}, "peaks": [[52.4725, 16.0], [54.122601, 18.0], [56.734001, 16.0], [59.3606, 16.0], [60.566601, 16.0], [62.0261, 18.0], [77.520599, 17.0], [79.957001, 95.0], [80.964798, 91.0], [82.255402, 18.0], [85.323799, 16.0], [88.183701, 15.0], [94.3703, 17.0], [94.694, 17.0], [124.621399, 21.0], [132.044907, 53.0], [148.6064, 17.0], [173.454407, 69.0], [173.464005, 118.0], [173.903, 18.0], [188.215698, 17.0], [189.631805, 18.0], [201.139603, 19.0], [210.182098, 19.0], [212.001907, 999.0], [212.014008, 32.0], [255.353394, 18.0], [260.779114, 17.0], [354.293793, 18.0], [394.464996, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dUMP CollisionEnergy:102040 (delta mass: 308.0396 Da; putative annotation: N/A; putative formula: C12H20OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_D1-D12_NEG:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326861", "EXTRACTSCAN": "5322", "SCANS": "5322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-1902000000-20e5f5ee53914a157fab"}, "peaks": [[52.920601, 26.0], [61.847698, 24.0], [78.958603, 256.0], [96.969597, 118.0], [111.019302, 322.0], [121.261803, 26.0], [125.603104, 31.0], [139.759399, 32.0], [146.436295, 25.0], [150.045197, 28.0], [173.522095, 440.0], [176.996201, 154.0], [195.005707, 999.0], [195.105896, 26.0], [196.0103, 46.0], [217.863098, 28.0], [232.952301, 24.0], [250.401001, 26.0], [307.032593, 591.0], [419.910309, 27.0], [512.010925, 31.0], [564.759521, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 620.2853 Da; putative annotation: N/A; putative formula: C16H24N30O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326862", "EXTRACTSCAN": "5323", "SCANS": "5323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5903000000-00d5d49193731580c02f"}, "peaks": [[57.0336, 44.0], [59.013, 75.0], [71.0131, 160.0], [72.992401, 138.0], [73.028603, 22.0], [79.956703, 11.0], [85.028999, 400.0], [87.008202, 21.0], [89.023903, 70.0], [92.082298, 38.0], [95.013496, 96.0], [96.959801, 28.0], [101.0243, 27.0], [103.003304, 30.0], [113.024399, 999.0], [114.027802, 57.0], [115.003601, 52.0], [129.019501, 21.0], [131.035004, 20.0], [133.014099, 92.0], [133.065704, 49.0], [157.014801, 20.0], [175.024704, 293.0], [175.039902, 10.0], [193.035095, 32.0], [397.150391, 547.0], [398.153015, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 203.0803 Da; putative annotation: N/A; putative formula: C9H17NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_62_EMR_04_62_JC_Hilic_neg-EMR_04_62_JC:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326863", "EXTRACTSCAN": "5324", "SCANS": "5324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5922000000-f06130e2590c0c2dff16"}, "peaks": [[43.018501, 22.0], [57.038101, 55.0], [59.015202, 26.0], [69.033699, 79.0], [73.027397, 124.0], [85.0298, 133.0], [87.007401, 711.0], [95.0131, 71.0], [95.0261, 22.0], [103.039398, 175.0], [113.023903, 332.0], [115.004997, 149.0], [116.050697, 24.0], [142.063599, 13.0], [154.949203, 42.0], [156.995407, 70.0], [157.015305, 286.0], [173.959198, 29.0], [175.026001, 999.0], [203.079697, 151.0], [204.085403, 127.0], [227.986893, 50.0], [255.138107, 36.0], [299.132812, 221.0], [342.137695, 124.0], [378.100006, 292.0], [378.1651, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acuminoside (delta mass: 60.0204 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_73RM_BESC-866-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run899:scan:1568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326864", "EXTRACTSCAN": "5325", "SCANS": "5325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8900820000-64f7f615261fb42f07b1"}, "peaks": [[54.4524, 14.0], [57.472198, 13.0], [59.013199, 196.0], [59.792702, 15.0], [61.987598, 85.0], [64.202202, 19.0], [67.6474, 17.0], [71.013298, 153.0], [72.531403, 15.0], [72.992599, 19.0], [73.028999, 19.0], [75.008202, 24.0], [82.953796, 35.0], [85.029503, 23.0], [87.009003, 18.0], [89.0242, 337.0], [101.024498, 173.0], [110.489601, 16.0], [113.024498, 67.0], [117.019798, 39.0], [119.034599, 40.0], [130.844193, 18.0], [131.035004, 167.0], [149.045502, 390.0], [156.441803, 18.0], [191.055695, 98.0], [226.903397, 20.0], [301.070312, 20.0], [375.62851, 21.0], [447.223297, 999.0], [507.245209, 52.0], [507.3703, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307257 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 342.1167 Da; putative annotation: N/A; putative formula: C15H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326865", "EXTRACTSCAN": "5326", "SCANS": "5326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-5009000000-4ec5fb5629414bc9471a"}, "peaks": [[66.122101, 27.0], [66.122597, 42.0], [66.1231, 49.0], [66.123596, 32.0], [74.989601, 37.0], [74.990196, 64.0], [74.990799, 84.0], [74.991501, 66.0], [74.992104, 38.0], [79.9571, 22.0], [95.950897, 42.0], [95.951797, 66.0], [95.952599, 66.0], [95.953499, 42.0], [96.9571, 64.0], [96.958, 206.0], [96.9589, 377.0], [96.959801, 531.0], [96.960701, 459.0], [96.961601, 279.0], [96.962502, 114.0], [96.963402, 30.0], [135.968094, 23.0], [135.969604, 39.0], [135.9711, 45.0], [135.972595, 32.0], [146.0271, 24.0], [146.028702, 24.0], [195.029999, 39.0], [195.032501, 55.0], [195.035095, 47.0], [195.037704, 28.0], [259.009491, 28.0], [259.013489, 33.0], [259.017395, 23.0], [388.000305, 21.0], [388.007599, 38.0], [388.014801, 124.0], [388.022095, 394.0], [388.029297, 716.0], [388.036591, 999.0], [388.043793, 851.0], [388.051086, 514.0], [388.058289, 202.0], [388.065613, 54.0], [389.024292, 30.0], [389.031586, 55.0], [389.038788, 79.0], [389.046112, 70.0], [389.053406, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE30 (delta mass: 70.0058 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326866", "EXTRACTSCAN": "5327", "SCANS": "5327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9000000000-94f97782d962c495cb36"}, "peaks": [[40.006199, 15.0], [41.002499, 36.0], [43.016399, 89.0], [44.863602, 15.0], [44.996399, 165.0], [45.508801, 15.0], [45.878399, 15.0], [53.037201, 15.0], [55.017399, 121.0], [55.329498, 15.0], [55.579601, 15.0], [57.032799, 53.0], [58.005901, 71.0], [58.208401, 15.0], [58.8503, 15.0], [59.011002, 999.0], [59.414398, 15.0], [59.5802, 15.0], [59.7854, 15.0], [61.039398, 15.0], [69.0327, 71.0], [70.009903, 15.0], [71.013, 408.0], [73.027397, 120.0], [75.0103, 18.0], [83.012703, 71.0], [84.0196, 53.0], [85.028702, 191.0], [85.998199, 156.0], [86.746597, 15.0], [87.004601, 258.0], [87.394402, 15.0], [88.759499, 15.0], [88.905197, 15.0], [89.0298, 18.0], [95.014801, 36.0], [97.029503, 36.0], [99.002502, 36.0], [101.022102, 193.0], [111.0037, 15.0], [113.023598, 53.0], [114.211502, 15.0], [120.941803, 15.0], [125.020302, 15.0], [127.036598, 15.0], [129.025894, 15.0], [131.040298, 18.0], [203.061203, 15.0], [206.136795, 15.0], [221.144196, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spirotetramat BYI08330-enol (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:4139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326867", "EXTRACTSCAN": "5328", "SCANS": "5328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0191000000-b9215d9ca61ab1c641d5"}, "peaks": [[54.578201, 20.0], [57.741901, 19.0], [69.034203, 26.0], [73.529503, 18.0], [73.8806, 19.0], [77.134102, 18.0], [77.406502, 18.0], [77.998901, 24.0], [80.017197, 22.0], [112.338402, 20.0], [122.4198, 21.0], [133.695999, 18.0], [143.452103, 23.0], [145.065796, 63.0], [154.537903, 19.0], [160.732697, 18.0], [162.416107, 20.0], [189.000198, 115.0], [198.0923, 40.0], [207.118301, 19.0], [208.4216, 63.0], [214.087204, 999.0], [217.343002, 22.0], [218.486801, 19.0], [234.131699, 17.0], [240.1026, 79.0], [244.569397, 17.0], [246.165894, 19.0], [268.134186, 419.0], [300.160492, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 183.0534 Da; putative annotation: N/A; putative formula: C8H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:65:scan:3285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326868", "EXTRACTSCAN": "5329", "SCANS": "5329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1890000000-b6a92d9bdd61d0c9475a"}, "peaks": [[70.030098, 47.0], [71.050598, 38.0], [87.056999, 39.0], [92.051399, 45.0], [99.045998, 11.0], [116.072701, 21.0], [130.033493, 101.0], [130.992905, 63.0], [136.039993, 55.0], [146.082001, 845.0], [147.059494, 58.0], [217.118805, 226.0], [264.093811, 10.0], [275.109985, 15.0], [277.122986, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 542.1419 Da; putative annotation: N/A; putative formula: C40H18N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:13703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326869", "EXTRACTSCAN": "5330", "SCANS": "5330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1309000000-17fd5bbd70eed20e6319"}, "peaks": [[78.240501, 23.0], [89.0233, 90.0], [92.219002, 45.0], [101.023201, 32.0], [119.033699, 58.0], [119.5755, 23.0], [143.033493, 36.0], [143.1642, 29.0], [161.043701, 44.0], [177.241898, 22.0], [179.054504, 179.0], [255.405106, 29.0], [341.105499, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 162.0616 Da; putative annotation: N/A; putative formula: C9H10N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-2-E128_IR002__248:scan:2574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326870", "EXTRACTSCAN": "5331", "SCANS": "5331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-36550e6f2188b8ad920e"}, "peaks": [[53.292198, 28.0], [59.012001, 28.0], [61.9865, 405.0], [87.154099, 27.0], [107.048203, 29.0], [115.918602, 28.0], [119.048698, 51.0], [131.498795, 33.0], [134.035797, 106.0], [135.043701, 999.0], [147.043503, 55.0], [161.354599, 29.0], [165.054596, 343.0], [173.855301, 30.0], [224.777206, 30.0], [295.484009, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 18.0203 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_149_H3_DN_Neg:scan:120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326871", "EXTRACTSCAN": "5332", "SCANS": "5332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-499bcb3ab06a4e59365e"}, "peaks": [[83.102097, 24.0], [85.151901, 14.0], [87.109703, 48.0], [96.105797, 34.0], [99.056801, 15.0], [101.130203, 13.0], [115.051102, 11.0], [117.0373, 170.0], [125.068001, 45.0], [135.020096, 340.0], [136.084106, 20.0], [137.236893, 21.0], [140.969193, 15.0], [143.023193, 29.0], [150.362701, 14.0], [151.1875, 32.0], [152.154099, 42.0], [159.059799, 123.0], [161.036407, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Trp (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:12:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326872", "EXTRACTSCAN": "5333", "SCANS": "5333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0719000000-02209bade07151854c9d"}, "peaks": [[55.063999, 42.0], [63.5695, 39.0], [74.023697, 45.0], [113.071198, 160.0], [116.050102, 63.0], [127.087196, 104.0], [171.076996, 666.0], [203.081894, 50.0], [256.145508, 110.0], [300.135498, 999.0], [322.118011, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 472.0838 Da; putative annotation: N/A; putative formula: C24H24O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326873", "EXTRACTSCAN": "5334", "SCANS": "5334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-2907100000-ecbde112ad4f0b2851d6"}, "peaks": [[59.012402, 41.0], [66.050102, 14.0], [71.012604, 87.0], [89.023102, 195.0], [91.915703, 14.0], [97.028198, 20.0], [101.023102, 100.0], [108.598297, 17.0], [113.023201, 38.0], [119.033897, 72.0], [128.958405, 989.0], [161.044601, 33.0], [179.055099, 134.0], [195.3573, 15.0], [197.057098, 16.0], [230.244095, 15.0], [311.010193, 20.0], [341.108887, 999.0], [376.373993, 19.0], [387.1138, 153.0], [425.069885, 178.0], [670.489014, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 205.0637 Da; putative annotation: N/A; putative formula: C13H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326874", "EXTRACTSCAN": "5335", "SCANS": "5335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0900000000-cb4922501cc8379730d3"}, "peaks": [[105.435898, 45.0], [118.0261, 24.0], [133.627899, 13.0], [134.0457, 775.0], [144.043396, 287.0], [147.0327, 146.0], [160.040207, 194.0], [162.055298, 999.0], [188.032898, 158.0], [188.050003, 45.0], [206.043198, 250.0], [206.061295, 47.0], [367.215393, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-4'-chlorobiphenyl (delta mass: 221.9282 Da; putative annotation: N/A; putative formula: C9H4O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix503_neg_CE75:scan:4687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326875", "EXTRACTSCAN": "5336", "SCANS": "5336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-1890000000-7fa348f5ecc953e71747"}, "peaks": [[60.563702, 126.0], [73.506798, 102.0], [84.085701, 104.0], [96.960098, 116.0], [102.737297, 107.0], [104.560501, 112.0], [116.849998, 114.0], [117.034599, 154.0], [121.029503, 120.0], [122.010597, 117.0], [132.406799, 133.0], [150.995499, 258.0], [158.303299, 124.0], [167.050201, 445.0], [180.381699, 122.0], [195.044998, 275.0], [203.026901, 999.0], [209.916901, 225.0], [209.926804, 164.0], [222.735992, 121.0], [231.021606, 499.0], [272.324402, 124.0], [379.255615, 123.0], [414.974091, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 174.0293 Da; putative annotation: N/A; putative formula: C6H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68RZM_BESC-847-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run646:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326876", "EXTRACTSCAN": "5337", "SCANS": "5337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-0960000000-e73087bd13f37cdbdebb"}, "peaks": [[83.013802, 96.0], [93.034599, 103.0], [119.050201, 19.0], [124.016602, 101.0], [138.032303, 52.0], [139.0401, 32.0], [150.032593, 13.0], [152.011597, 159.0], [165.019302, 66.0], [166.027206, 513.0], [173.501099, 21.0], [177.019501, 20.0], [178.027206, 58.0], [181.050705, 716.0], [189.055695, 25.0], [193.050598, 94.0], [202.078796, 257.0], [202.095901, 52.0], [202.100601, 34.0], [226.063599, 26.0], [254.058701, 28.0], [269.082214, 11.0], [287.092499, 999.0], [287.107697, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 116.048 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326877", "EXTRACTSCAN": "5338", "SCANS": "5338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5i-9500000000-e7d3d181cc1b50709c22"}, "peaks": [[55.019402, 49.0], [57.0014, 28.0], [57.036701, 71.0], [57.043098, 75.0], [59.016399, 999.0], [59.042801, 14.0], [59.0495, 65.0], [60.0182, 55.0], [71.014999, 389.0], [71.0289, 16.0], [73.035103, 12.0], [78.966202, 17.0], [83.014801, 17.0], [85.029503, 168.0], [85.0504, 17.0], [87.009201, 18.0], [87.044403, 166.0], [89.024498, 230.0], [89.064903, 35.0], [96.023399, 18.0], [97.007401, 37.0], [101.025398, 127.0], [110.989197, 49.0], [113.025497, 135.0], [114.036499, 70.0], [115.038101, 126.0], [119.036697, 118.0], [128.036896, 223.0], [133.050598, 611.0], [134.058594, 83.0], [144.061996, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 356.1255 Da; putative annotation: (-)-Hydroxymatairesinol; putative formula: C20H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43RZM_BESC-388-Clat-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run406:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326878", "EXTRACTSCAN": "5339", "SCANS": "5339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cg0-7924000000-c8cc8787c54c22c174df"}, "peaks": [[50.117802, 66.0], [55.5872, 63.0], [59.0131, 422.0], [61.124802, 80.0], [61.987701, 87.0], [69.328102, 78.0], [71.013199, 408.0], [72.993103, 87.0], [79.718399, 81.0], [80.468697, 82.0], [89.024002, 951.0], [101.024399, 296.0], [113.024498, 350.0], [118.717499, 86.0], [119.035004, 344.0], [123.045197, 141.0], [129.3647, 87.0], [131.034103, 85.0], [156.5858, 101.0], [160.052994, 314.0], [161.045593, 141.0], [175.076004, 126.0], [179.056198, 999.0], [219.066605, 622.0], [244.008606, 88.0], [296.104614, 102.0], [311.129089, 540.0], [352.181396, 90.0], [355.118286, 952.0], [418.640991, 120.0], [435.693604, 80.0], [446.3078, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 388.1367 Da; putative annotation: 8-Acetylharpagide; putative formula: C17H24O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_G12:scan:667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326879", "EXTRACTSCAN": "5340", "SCANS": "5340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9700000000-3da3f50f025149534784"}, "peaks": [[50.784, 77.0], [56.5028, 57.0], [59.013302, 692.0], [59.840801, 66.0], [71.013496, 595.0], [89.0242, 999.0], [101.024399, 141.0], [113.025002, 197.0], [116.929703, 106.0], [125.024399, 412.0], [125.741997, 76.0], [126.309998, 76.0], [131.035095, 163.0], [149.045898, 259.0], [166.218506, 78.0], [166.529999, 72.0], [168.042999, 121.0], [175.242599, 83.0], [180.199707, 78.0], [190.941299, 86.0], [194.508301, 80.0], [293.086609, 95.0], [477.388611, 96.0], [499.113403, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 102.0317 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326880", "EXTRACTSCAN": "5341", "SCANS": "5341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-9230000000-e48de2d98850ae42b036"}, "peaks": [[59.009499, 65.0], [59.012501, 999.0], [60.329498, 33.0], [70.129601, 30.0], [70.133102, 120.0], [71.012497, 510.0], [72.991898, 46.0], [85.028099, 96.0], [89.023102, 321.0], [95.012398, 41.0], [96.371803, 37.0], [99.096703, 34.0], [101.023201, 290.0], [104.062302, 38.0], [113.023102, 142.0], [119.033203, 151.0], [119.041, 35.0], [174.629593, 40.0], [175.254395, 41.0], [194.862793, 35.0], [201.392807, 36.0], [237.087097, 45.0], [248.108307, 35.0], [281.087708, 789.0], [281.118713, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.1938 Da; putative annotation: (2E,4E)-12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid; putative formula: C18H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096871_n:scan:1152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326881", "EXTRACTSCAN": "5342", "SCANS": "5342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9500000000-808492c0ba6f2ac729a5"}, "peaks": [[53.937199, 81.0], [59.012402, 757.0], [62.836601, 80.0], [63.7043, 112.0], [69.3255, 84.0], [71.012398, 817.0], [73.027901, 370.0], [75.086502, 93.0], [78.957497, 114.0], [81.033203, 104.0], [85.028, 360.0], [87.007599, 113.0], [87.043503, 170.0], [89.023003, 999.0], [99.007401, 223.0], [99.043701, 190.0], [101.0233, 632.0], [113.022903, 460.0], [115.038803, 141.0], [119.033699, 194.0], [125.059502, 139.0], [131.033707, 142.0], [139.075699, 123.0], [143.106094, 188.0], [145.086197, 207.0], [149.044601, 267.0], [151.039597, 106.0], [161.044296, 267.0], [195.064896, 133.0], [209.080902, 143.0], [262.703613, 102.0], [371.205994, 239.0], [503.251099, 415.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-4,4,6,6-tetramethyl-2-(2-methylprop-1-en-1-yl)-3,5-dioxocyclohexyl 6-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranoside, [rel-(4R,5R)]- (delta mass: 568.2167 Da; putative annotation: 2-Hydroxy-2-(2-hydroxy-2-methylpropyl)-4,4,6,6-tetramethyl-3,5-dioxocyclohexyl 6-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranoside; putative formula: C27H36O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1135.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3306:scan:288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326882", "EXTRACTSCAN": "5343", "SCANS": "5343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0210090000-625995f5bb9a1dedb2c8"}, "peaks": [[123.010201, 18.0], [125.024696, 54.0], [141.020599, 15.0], [151.004501, 37.0], [168.0065, 31.0], [169.014694, 178.0], [211.025894, 64.0], [241.036499, 12.0], [271.0466, 106.0], [313.058685, 60.0], [567.210571, 999.0], [568.215027, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 328.1162 Da; putative annotation: Aucubin; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F2:scan:881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326883", "EXTRACTSCAN": "5344", "SCANS": "5344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0901000000-7e45f3e0d625a95dfa54"}, "peaks": [[59.0135, 15.0], [71.013397, 97.0], [73.029099, 19.0], [83.013603, 17.0], [85.029602, 18.0], [87.008598, 26.0], [97.029503, 15.0], [101.024498, 39.0], [109.029999, 17.0], [111.008904, 37.0], [113.025002, 53.0], [121.030098, 54.0], [122.037697, 36.0], [123.009399, 52.0], [125.025101, 16.0], [127.004303, 22.0], [136.988693, 22.0], [137.024597, 118.0], [138.032196, 98.0], [139.003799, 28.0], [139.040695, 35.0], [150.032898, 38.0], [153.020004, 48.0], [153.055695, 245.0], [153.066498, 17.0], [154.028305, 23.0], [155.035507, 24.0], [161.046494, 16.0], [166.027802, 28.0], [166.999298, 45.0], [168.042892, 288.0], [168.056198, 17.0], [169.051193, 41.0], [181.014297, 133.0], [181.051498, 54.0], [182.022293, 376.0], [182.204102, 16.0], [183.030701, 145.0], [183.066193, 999.0], [196.037292, 65.0], [197.045593, 817.0], [211.061493, 36.0], [225.040207, 22.0], [251.055298, 34.0], [311.077087, 18.0], [326.065094, 76.0], [341.087799, 399.0], [341.127014, 22.0], [352.050812, 17.0], [525.161499, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 176.0327 Da; putative annotation: Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_89NEG:scan:3728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326884", "EXTRACTSCAN": "5345", "SCANS": "5345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pt-3901000000-1fd02cfef9c658d8aca1"}, "peaks": [[50.730598, 25.0], [56.463799, 27.0], [67.422203, 23.0], [71.014099, 107.0], [72.891998, 25.0], [72.993401, 38.0], [75.009003, 80.0], [77.3106, 23.0], [85.027397, 35.0], [85.030098, 499.0], [85.883499, 24.0], [87.009201, 70.0], [95.014503, 220.0], [99.009499, 168.0], [103.004303, 37.0], [113.025299, 797.0], [115.004601, 43.0], [117.020401, 62.0], [123.009499, 116.0], [129.020096, 37.0], [138.033295, 110.0], [141.055603, 26.0], [146.0327, 26.0], [146.962296, 49.0], [153.057007, 45.0], [166.999802, 146.0], [174.957703, 62.0], [175.026199, 83.0], [182.023605, 999.0], [197.047302, 766.0], [197.057297, 55.0], [262.366089, 27.0], [275.624603, 27.0], [304.916504, 31.0], [349.510712, 25.0], [373.081085, 406.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 230.0947 Da; putative annotation: N/A; putative formula: C7H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326885", "EXTRACTSCAN": "5346", "SCANS": "5346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-2920000000-5e6ab373904a6a2fa74b"}, "peaks": [[59.013401, 80.0], [59.380699, 41.0], [67.6418, 48.0], [70.284103, 49.0], [71.013702, 69.0], [72.992798, 57.0], [73.0298, 58.0], [82.608803, 45.0], [85.029503, 221.0], [89.024597, 67.0], [92.065903, 63.0], [95.013496, 74.0], [99.0093, 60.0], [103.003899, 68.0], [113.024597, 999.0], [140.398804, 53.0], [158.037399, 704.0], [166.358398, 54.0], [167.144501, 114.0], [169.065994, 216.0], [170.074203, 104.0], [173.061096, 264.0], [175.025406, 318.0], [175.076904, 243.0], [184.053101, 79.0], [185.0616, 61.0], [185.097198, 200.0], [193.036407, 172.0], [202.063995, 198.0], [206.243698, 56.0], [229.087204, 128.0], [229.144699, 492.0], [248.980804, 71.0], [334.652893, 54.0], [404.978088, 66.0], [405.173004, 58.0], [405.220398, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380367-01_C21H24O5_7-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-4-methoxy-6-(2-phenylethyl)- (delta mass: 920.9937 Da; putative annotation: N/A; putative formula: C63H124N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1276.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C8_GC8_01_3214:scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326886", "EXTRACTSCAN": "5347", "SCANS": "5347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0079000000-4e7833f05dabc4a2fab0"}, "peaks": [[135.042801, 42.0], [165.054703, 16.0], [198.102402, 11.0], [225.095596, 24.0], [226.100494, 218.0], [227.106506, 15.0], [241.122406, 489.0], [242.128998, 40.0], [244.108505, 15.0], [258.093597, 25.0], [269.087097, 35.0], [277.123413, 12.0], [278.12619, 11.0], [285.115295, 13.0], [286.115387, 11.0], [293.151611, 28.0], [311.160187, 20.0], [355.155792, 999.0], [356.157104, 163.0], [357.165894, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169108-02!3-[6-[[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 757.2098 Da; putative annotation: N/A; putative formula: C26H37N11O12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1512.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G8_GG8_01_3238:scan:191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326887", "EXTRACTSCAN": "5348", "SCANS": "5348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0019000700-20ed278ab7eea9a5a9a2"}, "peaks": [[151.0, 42.0], [151.324203, 12.0], [161.467606, 11.0], [169.015793, 10.0], [178.997299, 11.0], [199.019699, 11.0], [215.036499, 12.0], [255.031097, 38.0], [271.023987, 104.0], [299.022888, 16.0], [300.02829, 999.0], [300.595612, 14.0], [301.035004, 330.0], [302.04129, 78.0], [313.0466, 12.0], [343.050201, 14.0], [356.882385, 11.0], [755.203186, 816.0], [756.210205, 320.0], [757.211487, 72.0], [758.263916, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:86", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326888", "EXTRACTSCAN": "5349", "SCANS": "5349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9120000000-46cd258d3c824b02b9a8"}, "peaks": [[57.033298, 124.0], [57.7556, 22.0], [59.0126, 531.0], [61.369801, 21.0], [62.750801, 23.0], [70.482903, 24.0], [70.486198, 54.0], [71.012604, 273.0], [71.057198, 24.0], [72.991898, 174.0], [73.028, 59.0], [75.007301, 77.0], [75.351898, 22.0], [83.012398, 90.0], [84.020401, 36.0], [85.028198, 340.0], [87.007599, 110.0], [89.023201, 999.0], [96.777901, 28.0], [99.007698, 85.0], [101.023102, 51.0], [106.9468, 27.0], [113.0233, 170.0], [129.017899, 176.0], [131.033798, 38.0], [153.828003, 22.0], [159.028793, 38.0], [191.055496, 67.0], [209.066101, 805.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 142.0183 Da; putative annotation: N/A; putative formula: C6H7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run555:scan:3177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326889", "EXTRACTSCAN": "5350", "SCANS": "5350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-3703900000-8d43e17938380949efb5"}, "peaks": [[57.536598, 11.0], [59.013199, 138.0], [71.013397, 115.0], [81.034103, 13.0], [83.050003, 76.0], [85.028801, 31.0], [89.019302, 15.0], [89.0242, 175.0], [93.034401, 15.0], [96.959602, 24.0], [99.008499, 17.0], [101.0186, 12.0], [101.024498, 117.0], [109.029404, 87.0], [111.045097, 124.0], [113.024498, 114.0], [119.035202, 83.0], [121.029099, 36.0], [123.045197, 290.0], [125.0243, 11.0], [137.024506, 62.0], [143.034393, 28.0], [149.044403, 13.0], [153.655396, 11.0], [155.035202, 173.0], [161.045502, 150.0], [171.983902, 52.0], [179.055893, 70.0], [193.257004, 10.0], [202.966003, 11.0], [247.890106, 11.0], [285.096497, 41.0], [317.089386, 55.0], [323.063812, 15.0], [323.098297, 225.0], [341.109406, 341.0], [389.173492, 10.0], [403.194885, 17.0], [423.075012, 16.0], [423.130096, 249.0], [423.184387, 25.0], [447.150787, 999.0], [483.127411, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Thr (delta mass: 111.0292 Da; putative annotation: N/A; putative formula: CHN7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_3:scan:2664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326890", "EXTRACTSCAN": "5351", "SCANS": "5351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0901000000-c61162935dd69529172a"}, "peaks": [[74.023598, 48.0], [101.074303, 232.0], [127.053101, 198.0], [145.061493, 999.0], [189.087799, 560.0], [210.090805, 54.0], [300.111511, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 190.0846 Da; putative annotation: N/A; putative formula: C8H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326891", "EXTRACTSCAN": "5352", "SCANS": "5352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9321000000-46a28855673c060dbc1c"}, "peaks": [[55.881901, 17.0], [57.033798, 30.0], [59.012798, 662.0], [59.0163, 22.0], [71.012802, 477.0], [72.992104, 22.0], [73.028503, 52.0], [75.113899, 17.0], [83.012703, 28.0], [85.028503, 93.0], [87.007896, 27.0], [89.016998, 32.0], [89.023399, 999.0], [89.028, 23.0], [89.0298, 38.0], [93.4823, 17.0], [97.028503, 38.0], [99.007797, 195.0], [101.023399, 218.0], [110.071297, 25.0], [113.023399, 211.0], [119.034103, 40.0], [125.023201, 53.0], [130.086502, 18.0], [131.034195, 140.0], [143.034805, 80.0], [149.044601, 115.0], [154.061798, 95.0], [158.614197, 17.0], [161.044998, 22.0], [185.045303, 49.0], [189.077698, 19.0], [203.071198, 23.0], [205.098694, 32.0], [207.087402, 215.0], [217.098404, 25.0], [223.108704, 60.0], [223.156601, 29.0], [237.088196, 74.0], [241.012207, 58.0], [247.108994, 47.0], [267.101288, 39.0], [267.145996, 215.0], [293.124512, 28.0], [295.130493, 49.0], [328.35849, 19.0], [338.989899, 20.0], [339.072815, 39.0], [339.127686, 423.0], [339.169006, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 45.8372 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.909000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:9554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326892", "EXTRACTSCAN": "5353", "SCANS": "5353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2930000000-c51a72ca5990a53abc23"}, "peaks": [[59.012699, 116.0], [61.987301, 84.0], [68.519203, 30.0], [71.012802, 33.0], [89.023499, 58.0], [97.016197, 54.0], [101.023697, 61.0], [135.917694, 36.0], [150.227097, 36.0], [165.127899, 46.0], [165.916702, 63.0], [181.071198, 999.0], [182.079407, 78.0], [183.115707, 37.0], [183.138199, 218.0], [209.117905, 79.0], [226.142502, 63.0], [227.081604, 63.0], [227.127701, 415.0], [227.164795, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 246.074 Da; putative annotation: N/A; putative formula: C10H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326893", "EXTRACTSCAN": "5354", "SCANS": "5354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0770-5930000000-ce7248ef3618d781e4f1"}, "peaks": [[59.012798, 841.0], [61.085499, 188.0], [71.012703, 614.0], [73.028397, 244.0], [77.846001, 178.0], [83.013, 194.0], [87.007202, 278.0], [89.023598, 999.0], [101.023399, 695.0], [113.023102, 874.0], [119.034897, 277.0], [122.595703, 196.0], [125.470703, 205.0], [128.033997, 989.0], [128.621307, 191.0], [131.0345, 488.0], [149.044296, 372.0], [149.982498, 196.0], [179.054794, 229.0], [191.055405, 595.0], [212.055405, 312.0], [215.054703, 200.0], [221.066803, 604.0], [222.023193, 415.0], [241.123505, 218.0], [263.077698, 296.0], [323.1008, 207.0], [481.6987, 199.0], [485.546295, 234.0], [505.888611, 252.0], [553.587219, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 372.1784 Da; putative annotation: N/A; putative formula: C18H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:11268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326894", "EXTRACTSCAN": "5355", "SCANS": "5355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4549000000-6865c1cb41cd1c3632fe"}, "peaks": [[51.700298, 21.0], [51.840801, 22.0], [52.7183, 23.0], [59.012901, 38.0], [61.048599, 22.0], [70.352501, 25.0], [73.028801, 59.0], [74.875801, 28.0], [83.049698, 307.0], [93.034203, 53.0], [101.024101, 29.0], [109.029404, 53.0], [112.985603, 83.0], [119.040497, 26.0], [121.029198, 285.0], [125.003403, 28.0], [157.664093, 28.0], [169.014603, 46.0], [179.754303, 27.0], [189.0923, 110.0], [205.0867, 470.0], [205.095001, 34.0], [206.090302, 42.0], [218.560806, 39.0], [233.119507, 39.0], [233.1306, 34.0], [309.113708, 49.0], [311.12851, 999.0], [312.1315, 200.0], [402.117188, 35.0], [415.830597, 32.0], [631.589172, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methylbutyl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S4:scan:2870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326895", "EXTRACTSCAN": "5356", "SCANS": "5356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1109100000-8bac6e9aab2977080ff1"}, "peaks": [[59.010399, 23.0], [59.013699, 31.0], [71.009499, 14.0], [71.013901, 34.0], [73.029602, 16.0], [85.0298, 13.0], [89.024803, 27.0], [101.017502, 11.0], [101.024902, 60.0], [113.025002, 19.0], [131.035995, 27.0], [161.046799, 21.0], [249.134293, 101.0], [380.93811, 13.0], [381.17691, 999.0], [382.180389, 84.0], [427.182709, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MS-ster-Brachy-1-412_IR02_023:scan:4466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326896", "EXTRACTSCAN": "5357", "SCANS": "5357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9570000000-c8a890ef4f11a122429a"}, "peaks": [[56.930401, 35.0], [57.705601, 34.0], [59.013302, 365.0], [67.703003, 36.0], [71.013496, 161.0], [72.992798, 60.0], [75.008598, 488.0], [81.115097, 37.0], [87.008598, 76.0], [97.029503, 49.0], [99.008698, 53.0], [102.547798, 37.0], [111.0084, 51.0], [113.531502, 37.0], [129.019699, 319.0], [141.019608, 59.0], [159.029907, 83.0], [177.040298, 277.0], [201.040207, 93.0], [237.0616, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 591.5611 Da; putative annotation: N/A; putative formula: C39H69N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.617000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:29956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326897", "EXTRACTSCAN": "5358", "SCANS": "5358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-9580021400-1d9cffb98952b666597c"}, "peaks": [[59.014, 545.0], [71.014, 264.0], [78.959099, 27.0], [85.029701, 31.0], [86.061401, 12.0], [87.008904, 12.0], [89.024597, 326.0], [95.014099, 12.0], [101.024696, 235.0], [113.024803, 129.0], [119.035301, 172.0], [131.035202, 13.0], [141.017502, 22.0], [143.035507, 28.0], [161.045807, 22.0], [168.043503, 25.0], [179.056702, 62.0], [224.070496, 18.0], [237.223007, 16.0], [253.217697, 17.0], [255.233398, 10.0], [280.265106, 47.0], [281.24939, 999.0], [281.285706, 84.0], [295.264801, 21.0], [309.280914, 19.0], [327.291199, 28.0], [352.322601, 20.0], [506.326813, 31.0], [590.553284, 253.0], [608.564209, 147.0], [770.614075, 552.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 472.2072 Da; putative annotation: N/A; putative formula: C30H32O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D5_503:scan:1449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326898", "EXTRACTSCAN": "5359", "SCANS": "5359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldr-9600004000-f3ee7a65fba6cfa58d60"}, "peaks": [[54.257198, 86.0], [56.234901, 82.0], [59.0131, 677.0], [68.368202, 99.0], [71.013298, 487.0], [72.674202, 96.0], [73.608597, 86.0], [76.344597, 82.0], [85.029297, 151.0], [85.993202, 84.0], [89.024002, 763.0], [101.024101, 527.0], [113.0242, 271.0], [113.279999, 104.0], [119.035103, 304.0], [127.333, 98.0], [142.166306, 100.0], [143.0345, 131.0], [179.056, 267.0], [287.246185, 100.0], [453.235687, 119.0], [455.020508, 138.0], [615.289917, 999.0], [651.261475, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 135.9751 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_E4_n:scan:20", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326899", "EXTRACTSCAN": "5360", "SCANS": "5360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-2940000000-d1fce6532c7840cb8bfe"}, "peaks": [[50.9319, 17.0], [58.6544, 20.0], [70.226501, 20.0], [72.989502, 21.0], [73.028198, 29.0], [83.888603, 19.0], [93.033203, 203.0], [96.926598, 22.0], [99.1483, 18.0], [104.952499, 59.0], [105.018097, 33.0], [111.043701, 107.0], [112.984299, 103.0], [115.630501, 23.0], [131.311401, 19.0], [135.469696, 20.0], [137.023102, 61.0], [143.033707, 39.0], [155.033798, 131.0], [172.9366, 22.0], [173.044601, 999.0], [183.746796, 20.0], [195.0271, 24.0], [215.674103, 20.0], [221.806396, 22.0], [241.032806, 568.0], [255.003601, 20.0], [257.402893, 26.0], [262.349701, 21.0], [263.015106, 33.0], [268.501404, 22.0], [296.499115, 24.0], [309.173798, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 342.1676 Da; putative annotation: N/A; putative formula: C17H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326900", "EXTRACTSCAN": "5361", "SCANS": "5361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9511030000-ea3ef49b5e35a1ff1d05"}, "peaks": [[59.012501, 999.0], [61.9869, 88.0], [69.359703, 564.0], [71.012497, 820.0], [73.028099, 323.0], [73.6567, 70.0], [85.027802, 123.0], [89.023102, 528.0], [93.033302, 108.0], [95.012604, 106.0], [96.7789, 189.0], [101.022903, 466.0], [108.020401, 151.0], [113.022903, 336.0], [119.033401, 226.0], [121.027496, 80.0], [125.022797, 89.0], [137.317902, 80.0], [143.033905, 122.0], [161.044403, 185.0], [179.055298, 426.0], [189.054596, 421.0], [202.2845, 79.0], [221.064896, 223.0], [243.122299, 210.0], [271.023804, 78.0], [341.137604, 634.0], [359.14801, 114.0], [365.2836, 106.0], [475.21701, 332.0], [521.143494, 440.0], [521.219177, 818.0], [521.329285, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 384.1258 Da; putative annotation: N/A; putative formula: C19H20N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_pool_2:scan:5851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326901", "EXTRACTSCAN": "5362", "SCANS": "5362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-7901030000-bdb71e628198630d8205"}, "peaks": [[57.462898, 26.0], [57.466499, 13.0], [58.0051, 15.0], [59.012699, 347.0], [71.012703, 361.0], [71.017303, 14.0], [72.991997, 16.0], [73.028603, 28.0], [85.028, 30.0], [87.007599, 197.0], [87.013702, 10.0], [89.006699, 17.0], [89.0233, 999.0], [89.036598, 16.0], [90.026703, 17.0], [95.012398, 13.0], [97.028397, 17.0], [101.0233, 599.0], [102.026604, 11.0], [112.984703, 14.0], [113.0233, 259.0], [119.033897, 296.0], [125.023201, 74.0], [128.034103, 12.0], [129.2901, 11.0], [129.3004, 12.0], [131.033798, 61.0], [143.033798, 202.0], [149.044403, 42.0], [161.044495, 187.0], [179.055099, 769.0], [180.058395, 20.0], [193.070999, 76.0], [201.050903, 15.0], [202.054398, 11.0], [217.934494, 11.0], [221.065796, 147.0], [235.081604, 18.0], [263.077087, 51.0], [281.0867, 31.0], [323.097809, 11.0], [337.113403, 240.0], [338.116089, 13.0], [341.106903, 35.0], [517.17627, 987.0], [518.179993, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 272.1809 Da; putative annotation: N/A; putative formula: C15H28O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:5208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326902", "EXTRACTSCAN": "5363", "SCANS": "5363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-2940100000-6945add002537a381273"}, "peaks": [[71.014099, 40.0], [72.993103, 11.0], [85.0299, 360.0], [86.033302, 82.0], [89.024696, 14.0], [95.014297, 142.0], [96.0177, 41.0], [96.960602, 75.0], [98.956398, 46.0], [98.964401, 12.0], [99.009003, 24.0], [101.024902, 33.0], [103.004097, 17.0], [113.025002, 999.0], [114.028397, 265.0], [115.004204, 37.0], [131.035706, 70.0], [132.039001, 14.0], [133.014801, 33.0], [148.775604, 12.0], [148.785507, 11.0], [148.803604, 10.0], [157.014801, 23.0], [174.957001, 20.0], [175.025894, 333.0], [176.029297, 123.0], [180.082504, 10.0], [181.085999, 25.0], [182.098602, 298.0], [183.102005, 424.0], [197.080994, 11.0], [223.096695, 13.0], [224.073196, 30.0], [225.076996, 38.0], [226.088303, 12.0], [227.092102, 19.0], [270.079102, 390.0], [271.082489, 898.0], [271.193298, 26.0], [311.170593, 39.0], [321.149414, 21.0], [401.107208, 61.0], [403.359314, 13.0], [447.116913, 50.0], [447.210602, 471.0], [447.350891, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385736-01_C42H64O16_ (delta mass: 289.1725 Da; putative annotation: N/A; putative formula: C15H23N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1112.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326903", "EXTRACTSCAN": "5364", "SCANS": "5364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-1505000090-d818f7685e289b70dcf6"}, "peaks": [[85.0298, 65.0], [87.008904, 22.0], [89.024597, 26.0], [91.392502, 12.0], [96.429398, 13.0], [99.008797, 31.0], [99.205498, 12.0], [103.003899, 28.0], [113.024597, 222.0], [117.019501, 12.0], [117.045898, 12.0], [123.147598, 11.0], [127.195801, 13.0], [129.019608, 13.0], [131.034897, 23.0], [142.508194, 12.0], [156.572998, 14.0], [175.025208, 74.0], [193.035706, 209.0], [199.372696, 13.0], [216.049194, 12.0], [217.258606, 22.0], [217.270401, 29.0], [288.161987, 14.0], [289.057007, 38.0], [314.666107, 13.0], [333.046814, 14.0], [351.057587, 630.0], [352.060699, 24.0], [353.062592, 18.0], [388.153687, 12.0], [411.20929, 12.0], [555.285706, 25.0], [556.29187, 19.0], [600.476807, 13.0], [821.396729, 35.0], [822.404175, 70.0], [823.415283, 999.0], [824.41803, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 492.2939 Da; putative annotation: N/A; putative formula: C24H44O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "819.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:11669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326904", "EXTRACTSCAN": "5365", "SCANS": "5365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3559000000-8245cc9da34775153280"}, "peaks": [[57.132702, 26.0], [58.514, 31.0], [59.162399, 25.0], [60.475101, 27.0], [63.868698, 27.0], [65.415398, 29.0], [67.006699, 28.0], [70.087799, 39.0], [83.049896, 174.0], [91.912903, 63.0], [99.254501, 34.0], [111.0158, 34.0], [112.985603, 64.0], [116.2817, 35.0], [121.029503, 236.0], [123.9207, 39.0], [125.954903, 30.0], [135.045197, 49.0], [135.981705, 38.0], [147.045197, 61.0], [149.104202, 35.0], [163.398499, 32.0], [165.427399, 37.0], [179.071198, 102.0], [199.784195, 33.0], [205.087006, 646.0], [206.0905, 79.0], [213.1465, 35.0], [249.111298, 48.0], [261.126801, 35.0], [301.000702, 36.0], [319.578094, 36.0], [327.123596, 999.0], [328.127289, 208.0], [367.227997, 33.0], [403.523987, 37.0], [480.316803, 42.0], [523.31543, 39.0], [587.405823, 38.0], [640.678284, 43.0], [710.84259, 42.0], [725.702026, 42.0], [729.818909, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 821.3052 Da; putative annotation: N/A; putative formula: C46H47NO13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1148.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:7979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326905", "EXTRACTSCAN": "5366", "SCANS": "5366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3249010000-d6a95436b54ad4334375"}, "peaks": [[70.183098, 61.0], [71.323097, 64.0], [83.049896, 156.0], [85.251198, 65.0], [91.914001, 175.0], [103.067299, 73.0], [115.252899, 65.0], [121.029404, 154.0], [122.220398, 65.0], [165.351105, 77.0], [205.0867, 569.0], [216.363907, 76.0], [327.123688, 999.0], [328.128204, 337.0], [428.542786, 70.0], [543.678284, 74.0], [552.821899, 81.0], [595.28717, 71.0], [747.529419, 86.0], [982.615601, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxybenzoyl)oxymethyl]oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid (delta mass: 496.1894 Da; putative annotation: N/A; putative formula: C32H32OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "991.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G8_RG8_01_8394:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326906", "EXTRACTSCAN": "5367", "SCANS": "5367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0520900000-a3bc60543de7aaf2677a"}, "peaks": [[93.0326, 14.0], [107.050003, 32.0], [125.060097, 62.0], [137.023605, 235.0], [151.038696, 10.0], [151.075806, 144.0], [169.086502, 88.0], [179.033707, 179.0], [209.044098, 39.0], [213.076904, 71.0], [239.055893, 138.0], [281.065887, 56.0], [299.078094, 12.0], [357.119995, 17.0], [375.130005, 27.0], [451.162903, 38.0], [495.151215, 999.0], [496.153809, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 195.9538 Da; putative annotation: N/A; putative formula: C2H4N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M6-0803-NEG:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326907", "EXTRACTSCAN": "5368", "SCANS": "5368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0109000000-0f81de6134478e41f11d"}, "peaks": [[87.010597, 106.0], [119.035004, 32.0], [170.0439, 119.0], [170.057602, 14.0], [176.933502, 19.0], [194.950195, 20.0], [220.078506, 24.0], [290.08551, 37.0], [307.140411, 19.0], [308.003693, 13.0], [308.070587, 19.0], [308.099091, 999.0], [406.069, 29.0], [406.086914, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 176.0514 Da; putative annotation: N/A; putative formula: C7H14OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC5-0803-NEG:scan:2124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326908", "EXTRACTSCAN": "5369", "SCANS": "5369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-3690000000-3fe105565767a7eb70a1"}, "peaks": [[78.961601, 190.0], [96.967598, 418.0], [102.933899, 140.0], [130.052704, 196.0], [138.980103, 81.0], [174.041107, 422.0], [175.0298, 46.0], [175.043304, 207.0], [210.996307, 200.0], [229.012604, 377.0], [230.016205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Centrolobol (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:11509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326909", "EXTRACTSCAN": "5370", "SCANS": "5370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0092000000-900d8a54fc8a5c50d2bc"}, "peaks": [[121.065697, 16.0], [177.091904, 30.0], [191.107697, 17.0], [299.165192, 999.0], [300.168488, 257.0], [301.171204, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Riboflavin (delta mass: 376.1387 Da; putative annotation: N/A; putative formula: C18H32S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_04:scan:2338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326910", "EXTRACTSCAN": "5371", "SCANS": "5371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0095000000-9690c7418436b46ba9c4"}, "peaks": [[96.940201, 13.0], [184.088104, 17.0], [198.066803, 29.0], [212.082504, 152.0], [240.064896, 38.0], [241.072998, 141.0], [255.088806, 999.0], [375.131195, 780.0], [631.227722, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 391.0951 Da; putative annotation: N/A; putative formula: C16H17N5O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "732.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:CQ3-ESIneg_01_30841:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326911", "EXTRACTSCAN": "5372", "SCANS": "5372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-9208301000-dff13bb622074e2f0b61"}, "peaks": [[71.012703, 18.0], [89.023598, 93.0], [91.465797, 12.0], [96.959801, 999.0], [97.049698, 12.0], [97.195503, 16.0], [97.208801, 15.0], [98.955803, 50.0], [101.023399, 16.0], [113.023499, 34.0], [119.034401, 73.0], [161.045898, 23.0], [179.056595, 128.0], [239.410095, 13.0], [341.045502, 13.0], [341.109009, 994.0], [341.729492, 13.0], [342.112915, 115.0], [343.114105, 22.0], [387.115112, 20.0], [439.078003, 405.0], [440.078888, 41.0], [440.320312, 14.0], [441.076294, 23.0], [683.227295, 179.0], [684.230591, 55.0], [685.229187, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 65.9614 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S1:scan:367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326912", "EXTRACTSCAN": "5373", "SCANS": "5373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-4970000000-1f288d2486c164e3fde7"}, "peaks": [[59.012402, 243.0], [69.051003, 23.0], [69.054298, 42.0], [70.800697, 15.0], [71.012398, 217.0], [78.957497, 213.0], [89.022903, 399.0], [97.257103, 16.0], [101.023003, 68.0], [111.017799, 20.0], [113.023003, 100.0], [113.034302, 275.0], [114.018204, 89.0], [114.054604, 73.0], [119.033401, 86.0], [129.758804, 18.0], [131.035202, 33.0], [131.044907, 999.0], [131.094193, 17.0], [136.720703, 15.0], [140.010498, 248.0], [143.033493, 18.0], [152.994507, 76.0], [161.044907, 31.0], [179.055695, 132.0], [203.167404, 17.0], [214.048096, 341.0], [215.009094, 703.0], [215.031998, 705.0], [215.051407, 34.0], [215.104004, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 132.0534 Da; putative annotation: N/A; putative formula: C4H8N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326913", "EXTRACTSCAN": "5374", "SCANS": "5374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0209000000-f92bbc25cd85f45f6253"}, "peaks": [[143.034302, 13.0], [145.060593, 30.0], [146.0448, 18.0], [147.064499, 10.0], [148.750595, 11.0], [161.044693, 27.0], [173.539703, 69.0], [179.054901, 155.0], [221.065598, 34.0], [281.087097, 18.0], [323.098114, 24.0], [328.110809, 11.0], [341.107605, 999.0], [342.111694, 62.0], [427.072388, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 202.1034 Da; putative annotation: N/A; putative formula: C10H18O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:3227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326914", "EXTRACTSCAN": "5375", "SCANS": "5375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tf-1932000000-8c9b1551b3c3ac31c602"}, "peaks": [[50.672699, 36.0], [58.028801, 47.0], [65.943604, 40.0], [74.023804, 184.0], [74.138702, 44.0], [86.023804, 148.0], [99.055801, 103.0], [101.0718, 42.0], [128.0345, 666.0], [136.072998, 44.0], [141.066406, 43.0], [143.045395, 999.0], [145.0616, 57.0], [146.045197, 84.0], [152.994598, 60.0], [153.066101, 102.0], [160.006897, 333.0], [167.045105, 66.0], [167.082306, 77.0], [177.0336, 116.0], [179.046005, 210.0], [185.056107, 71.0], [210.088394, 235.0], [218.849396, 47.0], [220.8582, 105.0], [254.078796, 261.0], [272.089111, 302.0], [288.068115, 106.0], [306.077087, 715.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,6E,11E)-18-(2,6-Dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid (delta mass: 550.1616 Da; putative annotation: N/A; putative formula: C37H28OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1056.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_GE6_01_3045:scan:272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326915", "EXTRACTSCAN": "5376", "SCANS": "5376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2970010000-0544803fa79251128840"}, "peaks": [[71.014297, 14.0], [83.012604, 18.0], [84.0448, 12.0], [85.028603, 287.0], [95.0476, 19.0], [97.066803, 104.0], [100.1203, 13.0], [106.040298, 13.0], [112.234299, 19.0], [117.034897, 23.0], [121.030098, 44.0], [121.064796, 46.0], [123.042999, 16.0], [124.038696, 25.0], [133.958893, 13.0], [135.048004, 18.0], [143.037598, 12.0], [145.027893, 79.0], [146.030701, 12.0], [147.0457, 50.0], [151.074493, 101.0], [153.093399, 12.0], [154.084198, 58.0], [165.024307, 13.0], [177.054398, 244.0], [178.055496, 12.0], [179.057602, 26.0], [180.070007, 32.0], [189.017303, 17.0], [191.102707, 19.0], [195.062607, 44.0], [197.080399, 999.0], [198.084305, 65.0], [201.128799, 14.0], [210.1129, 378.0], [211.111496, 21.0], [221.042999, 114.0], [231.145599, 21.0], [250.142593, 84.0], [255.118698, 54.0], [277.14389, 31.0], [290.175903, 371.0], [291.175812, 19.0], [295.15451, 505.0], [337.092194, 14.0], [401.108093, 18.0], [488.264313, 43.0], [506.273193, 379.0], [507.28299, 50.0], [508.276215, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Tyr (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:11_b3t1_blank:scan:709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326916", "EXTRACTSCAN": "5377", "SCANS": "5377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0590000000-c44b216eadf6bc4f62eb"}, "peaks": [[52.2817, 11.0], [71.565903, 13.0], [113.071098, 389.0], [118.165199, 12.0], [119.049202, 93.0], [121.9795, 12.0], [163.038803, 46.0], [171.076904, 114.0], [180.065903, 46.0], [213.1241, 15.0], [233.129196, 85.0], [277.119598, 999.0], [299.101013, 78.0], [302.675201, 16.0], [330.236603, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 127.0248 Da; putative annotation: N/A; putative formula: CHN7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_K:scan:752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326917", "EXTRACTSCAN": "5378", "SCANS": "5378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-a78ccd9b801881460de9"}, "peaks": [[58.0289, 16.0], [112.985497, 158.0], [118.065903, 29.0], [128.050507, 109.0], [131.037704, 31.0], [136.9095, 17.0], [144.045395, 283.0], [145.049393, 14.0], [146.061096, 484.0], [147.064194, 20.0], [172.040405, 89.0], [190.050995, 999.0], [191.054306, 67.0], [249.087997, 206.0], [250.091599, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 322.2146 Da; putative annotation: N/A; putative formula: C19H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326918", "EXTRACTSCAN": "5379", "SCANS": "5379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2908200000-c7ad55e64ef7a9cc8fba"}, "peaks": [[55.250801, 16.0], [59.013199, 25.0], [71.013603, 35.0], [75.008499, 16.0], [85.029404, 101.0], [89.0243, 11.0], [95.013901, 35.0], [99.008698, 35.0], [103.0037, 44.0], [113.024399, 486.0], [117.018799, 15.0], [129.018906, 14.0], [157.014099, 14.0], [175.024704, 251.0], [187.006805, 13.0], [193.035294, 163.0], [321.207214, 999.0], [429.20929, 11.0], [497.239685, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 382.111 Da; putative annotation: N/A; putative formula: C14H22O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326919", "EXTRACTSCAN": "5380", "SCANS": "5380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-4920000000-f202a5a7bdf4cd58344a"}, "peaks": [[59.0135, 317.0], [65.1064, 21.0], [71.013702, 304.0], [72.993103, 26.0], [73.029297, 81.0], [81.034599, 26.0], [85.029297, 49.0], [87.008598, 145.0], [89.0187, 39.0], [89.0243, 999.0], [95.013802, 26.0], [97.029404, 120.0], [101.024399, 567.0], [103.039803, 29.0], [111.008598, 72.0], [113.024399, 508.0], [115.039497, 22.0], [115.341698, 22.0], [117.019402, 47.0], [119.034798, 321.0], [125.024399, 80.0], [127.0401, 22.0], [127.971901, 27.0], [131.034805, 137.0], [135.029907, 79.0], [141.019196, 26.0], [143.034897, 377.0], [145.050598, 70.0], [147.029999, 32.0], [149.0457, 26.0], [153.132599, 20.0], [161.045502, 696.0], [163.061203, 205.0], [171.029694, 80.0], [179.056, 687.0], [179.071594, 43.0], [189.040298, 58.0], [191.019699, 202.0], [191.056595, 73.0], [205.071701, 856.0], [207.050598, 183.0], [247.082199, 190.0], [307.104614, 24.0], [325.115112, 96.0], [367.124695, 116.0], [409.134705, 193.0], [437.132202, 28.0], [471.170197, 33.0], [497.401306, 21.0], [502.5513, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 488.2534 Da; putative annotation: N/A; putative formula: C27H32N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326920", "EXTRACTSCAN": "5381", "SCANS": "5381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3936000000-97d7b0993aa4db349056"}, "peaks": [[54.646702, 24.0], [55.9776, 24.0], [59.0135, 62.0], [61.589901, 32.0], [67.372101, 27.0], [71.052597, 29.0], [72.993202, 48.0], [73.700104, 28.0], [74.375198, 29.0], [75.008301, 48.0], [76.513802, 27.0], [82.925499, 28.0], [85.029404, 126.0], [89.024101, 39.0], [92.062698, 32.0], [95.013901, 44.0], [99.008598, 64.0], [103.003601, 62.0], [103.428001, 33.0], [113.024399, 767.0], [115.029999, 27.0], [127.051498, 35.0], [136.269806, 33.0], [145.061905, 433.0], [151.877701, 32.0], [175.024597, 267.0], [193.035294, 285.0], [223.097595, 241.0], [235.902298, 34.0], [263.104004, 380.0], [264.513, 32.0], [399.127014, 344.0], [399.166809, 999.0], [432.714508, 34.0], [438.071594, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 292.1673 Da; putative annotation: N/A; putative formula: C17H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326921", "EXTRACTSCAN": "5382", "SCANS": "5382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4950000000-b0fc19db2a113ccd1099"}, "peaks": [[56.3284, 18.0], [57.034199, 38.0], [59.0135, 63.0], [60.0667, 19.0], [60.1651, 21.0], [65.401901, 20.0], [71.013603, 57.0], [72.992897, 25.0], [75.008598, 87.0], [83.703102, 21.0], [85.029503, 222.0], [87.008301, 25.0], [92.064003, 40.0], [94.847702, 20.0], [95.013603, 79.0], [96.959702, 29.0], [99.008499, 88.0], [102.996902, 19.0], [103.003601, 85.0], [108.7966, 24.0], [113.024399, 999.0], [117.019302, 50.0], [122.037498, 37.0], [129.019806, 46.0], [138.421997, 26.0], [155.108093, 25.0], [157.014404, 23.0], [161.059601, 22.0], [175.024597, 316.0], [193.035904, 28.0], [202.276001, 23.0], [247.170303, 72.0], [291.160614, 850.0], [291.193695, 39.0], [431.192413, 42.0], [467.193604, 49.0], [467.267914, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 294.146 Da; putative annotation: N/A; putative formula: C10H23N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326922", "EXTRACTSCAN": "5383", "SCANS": "5383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-3920000000-507eda466420ecad0896"}, "peaks": [[51.824799, 21.0], [51.959, 23.0], [53.7612, 19.0], [59.0135, 88.0], [61.915699, 24.0], [68.219803, 23.0], [70.066902, 23.0], [71.013802, 59.0], [71.235802, 24.0], [72.993103, 58.0], [73.029602, 27.0], [75.0084, 27.0], [85.029404, 231.0], [89.0243, 50.0], [90.034897, 22.0], [92.060097, 35.0], [92.064903, 39.0], [95.013901, 71.0], [98.143501, 23.0], [99.008698, 47.0], [101.025101, 26.0], [103.0037, 90.0], [108.3834, 24.0], [113.024399, 999.0], [115.815598, 24.0], [129.019897, 28.0], [131.035095, 53.0], [133.014603, 30.0], [163.076797, 53.0], [166.325195, 24.0], [175.024796, 379.0], [175.916107, 24.0], [193.035294, 538.0], [193.051498, 37.0], [198.595993, 25.0], [203.1082, 30.0], [231.139008, 198.0], [252.302002, 28.0], [275.128693, 422.0], [293.139801, 97.0], [451.167114, 52.0], [469.169189, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 264.996 Da; putative annotation: N/A; putative formula: C11H8NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326923", "EXTRACTSCAN": "5384", "SCANS": "5384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090300000-9c45e4803c21de0e0c82"}, "peaks": [[58.7906, 11.0], [63.261501, 14.0], [86.796898, 12.0], [87.009399, 14.0], [96.960197, 26.0], [113.200699, 11.0], [138.161301, 12.0], [142.294998, 12.0], [153.115204, 11.0], [153.136795, 11.0], [201.070496, 16.0], [202.068497, 12.0], [202.078598, 999.0], [203.082108, 163.0], [242.090103, 11.0], [379.099792, 21.0], [405.123505, 14.0], [423.094086, 29.0], [423.130615, 27.0], [423.245605, 11.0], [449.075012, 30.0], [449.109314, 18.0], [455.226288, 11.0], [467.040588, 19.0], [467.083008, 116.0], [467.125397, 165.0], [467.155701, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 247.0692 Da; putative annotation: N/A; putative formula: C9H13NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-4-422_IR02_047:scan:5303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326924", "EXTRACTSCAN": "5385", "SCANS": "5385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-6302090000-893921c27d791e3eefbe"}, "peaks": [[59.013302, 48.0], [71.013496, 118.0], [82.953903, 93.0], [84.008904, 470.0], [87.008598, 32.0], [89.024399, 207.0], [101.024498, 82.0], [113.024696, 74.0], [119.035202, 41.0], [131.0354, 11.0], [143.035706, 19.0], [152.235794, 11.0], [161.045898, 48.0], [164.072205, 10.0], [179.056198, 189.0], [179.071503, 12.0], [189.483505, 11.0], [212.398605, 11.0], [221.067001, 49.0], [251.077698, 11.0], [303.00589, 12.0], [323.099487, 16.0], [341.109192, 408.0], [503.162201, 999.0], [588.180115, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 137.0832 Da; putative annotation: N/A; putative formula: C8H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326925", "EXTRACTSCAN": "5386", "SCANS": "5386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5911000000-6e0fff1454e4772bc5a8"}, "peaks": [[57.034199, 29.0], [59.011002, 34.0], [59.013599, 407.0], [60.304199, 16.0], [63.5186, 15.0], [71.013802, 302.0], [72.992996, 820.0], [73.029297, 125.0], [75.008698, 156.0], [85.029503, 318.0], [85.953796, 18.0], [87.008499, 66.0], [89.0243, 443.0], [92.063004, 21.0], [95.013702, 65.0], [99.008698, 51.0], [100.003998, 999.0], [101.0243, 292.0], [103.0037, 531.0], [103.040001, 50.0], [113.016296, 30.0], [113.024399, 984.0], [115.003899, 27.0], [117.019203, 46.0], [120.012199, 20.0], [129.019608, 98.0], [131.034805, 255.0], [133.014496, 214.0], [134.037506, 39.0], [149.060593, 526.0], [157.014206, 82.0], [163.024399, 56.0], [175.024704, 79.0], [175.040497, 74.0], [193.0354, 690.0], [199.402603, 22.0], [250.051605, 15.0], [250.072006, 903.0], [328.329895, 22.0], [330.030212, 179.0], [330.119507, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 180.0216 Da; putative annotation: N/A; putative formula: C4H10N2O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326926", "EXTRACTSCAN": "5387", "SCANS": "5387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2900000000-dd7d01a619d1a7ab38ba"}, "peaks": [[57.804699, 32.0], [59.0135, 69.0], [62.048302, 26.0], [71.013496, 104.0], [73.631203, 28.0], [75.008598, 124.0], [84.045303, 74.0], [85.029404, 280.0], [87.008499, 65.0], [89.0242, 67.0], [92.063103, 52.0], [95.013702, 128.0], [97.0289, 52.0], [99.008598, 111.0], [103.003601, 83.0], [111.045799, 33.0], [113.024399, 999.0], [113.030502, 17.0], [113.0326, 34.0], [115.003403, 35.0], [117.019096, 79.0], [129.019196, 79.0], [129.693695, 33.0], [131.707001, 31.0], [135.045197, 105.0], [135.081207, 35.0], [137.024094, 88.0], [162.022903, 776.0], [175.024399, 241.0], [179.035004, 450.0], [179.071198, 850.0], [237.356201, 33.0], [275.063812, 32.0], [275.0914, 160.0], [332.813293, 35.0], [355.053192, 146.0], [355.104187, 182.0], [355.181305, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 204.1362 Da; putative annotation: N/A; putative formula: C10H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:2138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326927", "EXTRACTSCAN": "5388", "SCANS": "5388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-c639b93eb42a4f44b9bf"}, "peaks": [[71.048698, 12.0], [80.049202, 14.0], [81.032997, 76.0], [82.028297, 382.0], [84.007301, 12.0], [84.044098, 36.0], [85.028099, 41.0], [85.580597, 10.0], [92.049103, 43.0], [94.028297, 116.0], [96.044502, 10.0], [98.0233, 45.0], [98.059799, 17.0], [107.036201, 46.0], [108.043999, 898.0], [109.027901, 31.0], [110.0233, 23.0], [110.059799, 31.0], [111.043297, 13.0], [112.038902, 261.0], [112.045998, 20.0], [124.039001, 82.0], [124.338501, 11.0], [126.054398, 54.0], [135.172104, 11.0], [136.039001, 999.0], [141.090698, 18.0], [143.811707, 10.0], [157.122299, 35.0], [194.184402, 14.0], [198.039993, 134.0], [203.034103, 39.0], [203.128296, 203.0], [234.890701, 12.0], [267.99881, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:2235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326928", "EXTRACTSCAN": "5389", "SCANS": "5389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0539000000-989b523fef111bca034e"}, "peaks": [[119.050301, 11.0], [124.016602, 74.0], [139.0401, 28.0], [152.011505, 332.0], [165.019394, 36.0], [166.0271, 25.0], [180.042892, 37.0], [188.047897, 15.0], [193.050705, 17.0], [202.078796, 43.0], [203.071396, 23.0], [253.050705, 114.0], [268.074188, 90.0], [283.097595, 68.0], [286.084686, 35.0], [301.108093, 999.0], [301.12381, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-3-E068_IR002__230:scan:3782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326929", "EXTRACTSCAN": "5390", "SCANS": "5390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-1ce203463dc5a378b791"}, "peaks": [[59.012199, 16.0], [65.037903, 29.0], [69.032898, 11.0], [71.0121, 41.0], [72.991402, 11.0], [81.0327, 51.0], [83.048599, 11.0], [99.043602, 29.0], [109.028, 371.0], [127.038597, 524.0], [143.0336, 31.0], [171.028702, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 210.0794 Da; putative annotation: N/A; putative formula: C13H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060146:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326930", "EXTRACTSCAN": "5391", "SCANS": "5391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-cabe097fc52fa4a70041"}, "peaks": [[113.0243, 42.0], [131.034897, 46.0], [131.470398, 12.0], [131.485001, 14.0], [163.0242, 11.0], [175.024399, 72.0], [193.024796, 13.0], [193.035004, 999.0], [371.097412, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 173.965 Da; putative annotation: N/A; putative formula: CH2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:2692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326931", "EXTRACTSCAN": "5392", "SCANS": "5392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-bbc31a96ab71c37c8b95"}, "peaks": [[59.012299, 30.0], [61.9869, 78.0], [72.268501, 28.0], [73.028, 130.0], [83.048698, 28.0], [85.028, 27.0], [93.033096, 327.0], [94.979202, 11.0], [99.007301, 72.0], [99.043602, 39.0], [111.0438, 247.0], [119.015701, 45.0], [129.018097, 27.0], [137.0233, 186.0], [143.034103, 49.0], [154.946106, 28.0], [155.033905, 155.0], [172.956696, 40.0], [173.044693, 999.0], [174.047806, 20.0], [233.012604, 22.0], [329.201385, 72.0], [347.213806, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neophellamuretin (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_28:scan:2943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326932", "EXTRACTSCAN": "5393", "SCANS": "5393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-0419000000-55d388229549155080dc"}, "peaks": [[124.015297, 32.0], [125.096199, 11.0], [133.028397, 20.0], [133.065094, 17.0], [149.095306, 12.0], [151.075302, 55.0], [152.010101, 21.0], [165.018204, 15.0], [175.075302, 12.0], [177.018402, 53.0], [177.054306, 59.0], [177.090302, 14.0], [178.997406, 18.0], [193.086105, 575.0], [201.055298, 40.0], [203.034607, 15.0], [219.065903, 98.0], [220.073898, 52.0], [221.080994, 18.0], [233.082199, 14.0], [237.076096, 11.0], [242.0578, 23.0], [247.061005, 51.0], [267.137909, 29.0], [269.118896, 36.0], [283.133087, 27.0], [309.112213, 14.0], [311.128601, 151.0], [327.123596, 764.0], [337.107697, 44.0], [355.118591, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 286.215 Da; putative annotation: N/A; putative formula: C17H34O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326933", "EXTRACTSCAN": "5394", "SCANS": "5394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9420300000-099c6cbf2e97c41298ca"}, "peaks": [[51.249901, 42.0], [55.017502, 33.0], [55.0611, 15.0], [57.033298, 104.0], [58.004902, 21.0], [59.012501, 172.0], [61.650398, 19.0], [71.012398, 322.0], [72.9916, 114.0], [73.028, 27.0], [75.007301, 507.0], [75.551102, 19.0], [85.023201, 43.0], [85.028, 624.0], [85.033203, 34.0], [87.007202, 223.0], [89.022903, 31.0], [95.012299, 59.0], [97.0644, 109.0], [99.007401, 110.0], [99.080101, 44.0], [108.439003, 22.0], [111.006798, 23.0], [111.080101, 31.0], [113.023003, 561.0], [115.002403, 41.0], [117.018204, 35.0], [127.075104, 29.0], [129.017899, 22.0], [137.059692, 95.0], [139.002701, 30.0], [143.069794, 95.0], [143.922897, 18.0], [155.070206, 119.0], [157.012802, 56.0], [157.086304, 25.0], [173.080994, 194.0], [187.096802, 35.0], [249.185593, 65.0], [267.196899, 136.0], [278.986908, 22.0], [285.207611, 387.0], [399.237396, 41.0], [452.458313, 26.0], [461.174591, 44.0], [461.239014, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 824.883 Da; putative annotation: N/A; putative formula: C57H112N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.908000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent6:scan:7006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326934", "EXTRACTSCAN": "5395", "SCANS": "5395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-28ed1a972cae0e58fb85"}, "peaks": [[71.0121, 57.0], [72.991302, 148.0], [75.007004, 142.0], [85.027702, 305.0], [87.007004, 27.0], [89.022598, 21.0], [95.0121, 94.0], [99.007004, 12.0], [99.043404, 13.0], [101.022598, 24.0], [103.0019, 59.0], [113.022697, 999.0], [114.026001, 44.0], [115.001801, 15.0], [116.981201, 108.0], [127.0382, 23.0], [129.017593, 19.0], [131.033295, 18.0], [133.012604, 25.0], [157.012695, 10.0], [158.992203, 11.0], [171.028595, 17.0], [175.0233, 339.0], [176.026703, 15.0], [193.033997, 143.0], [233.029205, 40.0], [309.045288, 18.0], [439.319885, 14.0], [839.406677, 42.0], [840.406372, 20.0], [897.411377, 24.0], [898.416687, 17.0], [955.420227, 36.0], [956.419312, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYROGALLOL (delta mass: 79.9524 Da; putative annotation: N/A; putative formula: H3O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.977000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0062_MX746106_negBA_15-015:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326935", "EXTRACTSCAN": "5396", "SCANS": "5396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-284e640d1724aa983be0"}, "peaks": [[69.031403, 11.0], [79.015701, 12.0], [79.954697, 62.0], [95.009804, 18.0], [97.027702, 18.0], [107.009903, 14.0], [123.004097, 24.0], [123.040497, 12.0], [124.010002, 18.0], [125.020302, 999.0], [204.977402, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Val-Leu (delta mass: 264.1474 Da; putative annotation: N/A; putative formula: C14H20N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200428_neg_2:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326936", "EXTRACTSCAN": "5397", "SCANS": "5397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0947000000-1b020b3dea185939a04e"}, "peaks": [[88.038803, 20.0], [96.0075, 32.0], [98.0233, 12.0], [113.033997, 12.0], [114.054298, 10.0], [115.001801, 11.0], [115.086098, 26.0], [116.070099, 30.0], [119.048599, 11.0], [126.054497, 19.0], [127.049896, 41.0], [127.086304, 15.0], [128.033798, 87.0], [130.0858, 677.0], [153.066101, 10.0], [154.060699, 10.0], [155.080902, 58.0], [164.070007, 13.0], [180.065598, 12.0], [184.071594, 14.0], [185.092499, 11.0], [185.164902, 83.0], [199.107895, 46.0], [200.139801, 16.0], [227.1026, 11.0], [229.155106, 25.0], [242.1866, 127.0], [263.140198, 52.0], [286.177002, 429.0], [300.191895, 11.0], [330.2034, 999.0], [576.236816, 16.0], [594.331299, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 336.1052 Da; putative annotation: N/A; putative formula: C26H12N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:8358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326937", "EXTRACTSCAN": "5398", "SCANS": "5398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-4639000000-cde9ceef2c783df7fb02"}, "peaks": [[50.669201, 25.0], [55.220299, 32.0], [59.336102, 29.0], [60.593399, 35.0], [61.3176, 28.0], [64.246498, 30.0], [65.167801, 32.0], [65.378304, 27.0], [68.486603, 30.0], [71.765099, 33.0], [83.049698, 277.0], [85.029404, 33.0], [89.024002, 42.0], [93.034401, 60.0], [93.244003, 31.0], [94.433098, 37.0], [109.029602, 86.0], [111.044998, 40.0], [121.029404, 263.0], [125.0243, 53.0], [139.710403, 33.0], [149.199997, 45.0], [155.035599, 48.0], [156.517197, 36.0], [163.555893, 34.0], [169.014404, 100.0], [174.360397, 36.0], [179.023697, 38.0], [179.071793, 91.0], [179.603394, 35.0], [188.347702, 44.0], [189.092606, 94.0], [195.066406, 37.0], [205.086899, 563.0], [206.091293, 40.0], [292.522614, 39.0], [300.998505, 58.0], [303.159912, 39.0], [311.128906, 999.0], [312.133087, 126.0], [325.271515, 46.0], [327.124603, 135.0], [328.127411, 44.0], [396.417389, 39.0], [588.059875, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 48.0009 Da; putative annotation: N/A; putative formula: C4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "137.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326938", "EXTRACTSCAN": "5399", "SCANS": "5399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-9100000000-1565d691ffd1db5a9eff"}, "peaks": [[58.005501, 27.0], [59.013302, 999.0], [65.039101, 13.0], [71.013397, 225.0], [72.992699, 36.0], [73.028999, 16.0], [89.0242, 509.0], [93.034401, 591.0], [99.008698, 54.0], [117.019402, 185.0], [135.029602, 17.0], [136.862793, 72.0], [137.024506, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S,4R)-4-[[(2S,3aS,4S)-2-Butan-2-yl-4-hydroxy-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (delta mass: 444.1824 Da; putative annotation: N/A; putative formula: C22H36O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "930.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8257:scan:484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326939", "EXTRACTSCAN": "5400", "SCANS": "5400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0490700000-94ad568c2b9b378a3f92"}, "peaks": [[132.045197, 35.0], [145.040695, 138.0], [159.033203, 12.0], [159.055298, 28.0], [160.046295, 23.0], [171.056305, 37.0], [172.051102, 25.0], [184.039597, 13.0], [186.066696, 82.0], [188.082397, 215.0], [189.082397, 11.0], [198.065598, 22.0], [199.086899, 25.0], [213.054504, 89.0], [214.061798, 97.0], [224.074707, 10.0], [225.061295, 17.0], [225.136002, 11.0], [226.066605, 28.0], [227.070007, 17.0], [228.079193, 49.0], [230.0979, 11.0], [240.079697, 26.0], [242.093903, 955.0], [243.110794, 61.0], [253.136597, 37.0], [373.135315, 16.0], [486.216187, 999.0], [487.220215, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Glu (delta mass: 97.978 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S2_W1:scan:2895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326940", "EXTRACTSCAN": "5401", "SCANS": "5401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0891000000-0ee7504ff8a05be035d4"}, "peaks": [[73.041, 13.0], [74.0242, 22.0], [102.056099, 98.0], [109.046799, 12.0], [110.058701, 23.0], [113.069901, 12.0], [115.087502, 28.0], [118.052101, 118.0], [128.035507, 320.0], [141.066406, 42.0], [146.044693, 107.0], [153.068695, 14.0], [154.049301, 32.0], [159.076797, 138.0], [180.079407, 20.0], [185.057297, 148.0], [197.053894, 16.0], [198.039902, 21.0], [203.065598, 80.0], [203.105194, 35.0], [229.084198, 150.0], [247.094406, 999.0], [309.119812, 13.0], [345.0979, 111.0], [345.146088, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norharmane (delta mass: 74.0012 Da; putative annotation: N/A; putative formula: C3H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:3501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326941", "EXTRACTSCAN": "5402", "SCANS": "5402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-7afc50b59df9d1b67712"}, "peaks": [[89.025002, 44.0], [129.060394, 22.0], [140.052795, 167.0], [141.048294, 16.0], [153.024994, 24.0], [165.041199, 97.0], [167.059998, 999.0], [195.056, 84.0], [197.070999, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 332.1839 Da; putative annotation: N/A; putative formula: C16H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:11091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326942", "EXTRACTSCAN": "5403", "SCANS": "5403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f83-5912000000-6a3cea03edc4628d7b47"}, "peaks": [[59.013199, 354.0], [70.978401, 61.0], [71.013298, 354.0], [75.557602, 56.0], [82.752502, 61.0], [85.029099, 114.0], [89.024101, 999.0], [90.027298, 59.0], [90.759598, 58.0], [91.912804, 161.0], [101.0242, 334.0], [112.985802, 69.0], [113.024597, 284.0], [119.035004, 180.0], [122.9851, 71.0], [125.0242, 185.0], [131.034897, 730.0], [141.202194, 68.0], [143.425507, 68.0], [143.578003, 71.0], [149.045593, 283.0], [157.014099, 170.0], [159.030304, 85.0], [161.045593, 112.0], [169.014297, 332.0], [179.056, 139.0], [191.055801, 335.0], [225.296204, 66.0], [230.928299, 71.0], [246.349899, 70.0], [254.003693, 69.0], [256.340698, 68.0], [275.020203, 105.0], [300.99881, 485.0], [303.182312, 90.0], [325.364105, 80.0], [391.031708, 383.0], [435.598511, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 164.3711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326943", "EXTRACTSCAN": "5404", "SCANS": "5404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4419000000-17c104d619849531745b"}, "peaks": [[59.012402, 331.0], [65.835098, 51.0], [71.012299, 39.0], [89.022903, 166.0], [94.923599, 19.0], [101.023003, 48.0], [113.023201, 39.0], [119.033401, 94.0], [131.033493, 17.0], [143.033997, 44.0], [161.0448, 66.0], [177.0914, 36.0], [179.055695, 269.0], [242.175797, 16.0], [277.216095, 18.0], [279.232086, 24.0], [281.248108, 119.0], [341.108185, 999.0], [363.091095, 107.0], [423.109802, 25.0], [445.092712, 20.0], [445.370605, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 744.1878 Da; putative annotation: N/A; putative formula: C32H36N6O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326944", "EXTRACTSCAN": "5405", "SCANS": "5405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-8913000000-29731c14accdf429e8f1"}, "peaks": [[52.6987, 32.0], [55.111401, 34.0], [59.012501, 819.0], [67.571198, 34.0], [70.801598, 31.0], [71.012497, 668.0], [72.935501, 31.0], [73.028099, 118.0], [73.998398, 37.0], [78.588699, 34.0], [84.020401, 67.0], [85.028099, 79.0], [87.007599, 96.0], [89.023102, 999.0], [91.869102, 80.0], [95.012802, 38.0], [97.028198, 90.0], [97.139198, 34.0], [101.023102, 691.0], [103.892403, 38.0], [113.023201, 366.0], [119.033897, 517.0], [120.283401, 32.0], [121.838699, 34.0], [125.023201, 305.0], [126.806602, 39.0], [131.0336, 146.0], [136.016098, 49.0], [143.034103, 156.0], [153.0159, 56.0], [159.029297, 42.0], [161.0448, 260.0], [161.058502, 68.0], [176.048401, 48.0], [179.055298, 418.0], [183.602707, 44.0], [189.055298, 60.0], [219.066406, 144.0], [221.065994, 273.0], [240.883301, 41.0], [243.049301, 129.0], [245.066696, 50.0], [323.097992, 45.0], [339.086487, 55.0], [369.098206, 961.0], [370.100189, 88.0], [683.363708, 47.0], [751.974426, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 122.0215 Da; putative annotation: N/A; putative formula: C3H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:3059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326945", "EXTRACTSCAN": "5406", "SCANS": "5406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-1930000000-2130bd34beb12249b07c"}, "peaks": [[70.028099, 20.0], [71.0121, 10.0], [79.956001, 10.0], [81.020401, 112.0], [82.028198, 39.0], [82.064697, 27.0], [87.002403, 15.0], [87.007004, 78.0], [88.272598, 11.0], [94.028198, 13.0], [96.0438, 13.0], [97.028198, 15.0], [108.080299, 11.0], [109.015404, 105.0], [110.023399, 31.0], [116.070503, 21.0], [122.096199, 48.0], [123.031303, 26.0], [128.033798, 16.0], [129.054703, 16.0], [130.085999, 29.0], [138.091003, 193.0], [142.085999, 13.0], [147.0439, 16.0], [148.767899, 13.0], [156.101807, 76.0], [158.080704, 14.0], [164.070404, 36.0], [166.086197, 999.0], [168.102005, 19.0], [173.047302, 11.0], [180.1026, 12.0], [182.119293, 10.0], [184.096802, 109.0], [190.050095, 15.0], [198.1129, 44.0], [200.091507, 65.0], [210.076401, 37.0], [216.055099, 18.0], [216.142303, 28.0], [230.102402, 12.0], [242.102997, 551.0], [244.063202, 17.0], [244.097794, 34.0], [244.135498, 15.0], [288.112396, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309281 Flavone base + 3O, O-HexA-HexA (delta mass: 311.0838 Da; putative annotation: N/A; putative formula: C15H21NS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:1872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326946", "EXTRACTSCAN": "5407", "SCANS": "5407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0327009000-f905ab86085db35ef930"}, "peaks": [[95.015701, 21.0], [99.009598, 19.0], [103.003502, 46.0], [104.007004, 17.0], [113.024902, 121.0], [114.028503, 14.0], [131.034607, 35.0], [157.012497, 14.0], [175.025894, 53.0], [188.965195, 31.0], [193.035202, 225.0], [194.040802, 30.0], [201.055206, 16.0], [259.043915, 14.0], [263.043701, 24.0], [264.046295, 17.0], [269.046204, 188.0], [270.048401, 48.0], [271.050293, 37.0], [289.050293, 26.0], [307.066101, 21.0], [333.047089, 23.0], [333.880493, 14.0], [350.844299, 13.0], [350.945312, 13.0], [351.057098, 999.0], [351.246185, 25.0], [351.848602, 17.0], [352.059998, 124.0], [352.233398, 19.0], [353.062988, 41.0], [419.08139, 15.0], [429.029388, 17.0], [620.763123, 15.0], [620.893127, 17.0], [621.111694, 932.0], [621.171204, 15.0], [621.735474, 13.0], [621.916626, 18.0], [621.946289, 14.0], [622.053772, 22.0], [622.114014, 336.0], [622.859985, 14.0], [623.020325, 19.0], [623.11908, 62.0], [623.241577, 13.0], [624.041504, 13.0], [624.124207, 31.0], [625.118103, 24.0], [642.579529, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 294.2194 Da; putative annotation: N/A; putative formula: C18H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "600.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_A5:scan:1245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326947", "EXTRACTSCAN": "5408", "SCANS": "5408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2935000000-22ec84da6286ee58ce07"}, "peaks": [[58.029598, 60.0], [74.024696, 153.0], [78.959, 31.0], [82.0298, 11.0], [86.024696, 63.0], [87.056198, 33.0], [90.001801, 11.0], [97.040703, 19.0], [99.056396, 114.0], [101.0718, 23.0], [102.056, 24.0], [109.040398, 24.0], [112.040199, 23.0], [125.035599, 12.0], [127.0513, 11.0], [128.035294, 372.0], [135.056107, 34.0], [141.066803, 30.0], [143.046295, 472.0], [145.061798, 25.0], [146.046005, 46.0], [152.995804, 45.0], [153.067001, 43.0], [160.007401, 125.0], [166.098404, 22.0], [167.046295, 39.0], [167.082901, 11.0], [171.040604, 10.0], [177.033798, 59.0], [179.046204, 110.0], [181.061203, 19.0], [197.057098, 10.0], [210.088501, 94.0], [254.078201, 148.0], [272.088715, 252.0], [288.065704, 96.0], [306.076599, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R)-7-Methoxy-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-2-yl .beta.-D-glucopyranoside (delta mass: 357.1282 Da; putative annotation: N/A; putative formula: C23H20NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8402:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326948", "EXTRACTSCAN": "5409", "SCANS": "5409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-ba19a26da6d23ff1f224"}, "peaks": [[122.0233, 30.0], [123.034401, 27.0], [133.014801, 24.0], [138.054993, 195.0], [148.039505, 45.0], [166.050598, 108.0], [179.0233, 35.0], [194.044601, 999.0], [356.098907, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Myricanol (delta mass: 358.1847 Da; putative annotation: N/A; putative formula: C25H27P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_GG11_01_8247:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326949", "EXTRACTSCAN": "5410", "SCANS": "5410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-04e254399107fbc40e47"}, "peaks": [[227.143005, 75.0], [283.131195, 18.0], [299.128204, 60.0], [327.122986, 414.0], [342.145996, 212.0], [357.17041, 999.0], [358.17511, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 75.0318 Da; putative annotation: N/A; putative formula: C2H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G4_655:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326950", "EXTRACTSCAN": "5411", "SCANS": "5411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-e74f5df5b182fd3ac8b6"}, "peaks": [[54.5802, 24.0], [59.012901, 106.0], [61.740898, 25.0], [71.013199, 107.0], [73.028702, 28.0], [74.024101, 239.0], [89.023903, 108.0], [101.0242, 97.0], [103.530701, 24.0], [107.982903, 25.0], [117.583504, 26.0], [133.9702, 28.0], [178.660202, 29.0], [181.055099, 35.0], [181.059204, 17.0], [181.071503, 999.0], [210.430496, 32.0], [256.236908, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 464.0212 Da; putative annotation: N/A; putative formula: C24H16O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:11516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326951", "EXTRACTSCAN": "5412", "SCANS": "5412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8449110200-1ed32f5979f8f477c91e"}, "peaks": [[53.387798, 141.0], [56.126499, 171.0], [61.1754, 155.0], [61.863499, 156.0], [62.7897, 173.0], [64.417198, 167.0], [72.116302, 183.0], [77.834503, 173.0], [77.872803, 203.0], [83.049896, 254.0], [121.029602, 318.0], [170.632507, 169.0], [189.091904, 213.0], [193.928802, 193.0], [205.087296, 476.0], [239.481995, 187.0], [289.554199, 180.0], [311.128113, 999.0], [312.132202, 253.0], [338.023987, 197.0], [357.098907, 197.0], [398.830902, 196.0], [426.350189, 197.0], [460.9263, 199.0], [517.116577, 234.0], [721.568176, 222.0], [738.348999, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(Benzoyloxy)benzoic acid (delta mass: 132.0422 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9RM_BESC-133-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run954:scan:1566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326952", "EXTRACTSCAN": "5413", "SCANS": "5413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zml-0191000000-8b9ce7c5deb2c4d7b851"}, "peaks": [[108.021698, 49.0], [121.029602, 35.0], [122.037399, 56.0], [134.037399, 37.0], [165.055695, 35.0], [167.050293, 39.0], [169.065903, 63.0], [180.058197, 30.0], [181.065903, 49.0], [183.045197, 53.0], [185.060806, 106.0], [195.045197, 108.0], [196.052994, 102.0], [197.060898, 243.0], [202.078796, 120.0], [208.053101, 40.0], [209.060806, 68.0], [211.0401, 31.0], [211.076401, 45.0], [212.048096, 39.0], [213.055801, 404.0], [215.035004, 38.0], [223.0401, 101.0], [224.048004, 224.0], [225.055801, 580.0], [230.058502, 35.0], [237.055801, 73.0], [239.035004, 32.0], [239.071503, 92.0], [240.042999, 75.0], [241.050705, 999.0], [252.042801, 36.0], [253.050705, 774.0], [255.066498, 33.0], [256.074188, 248.0], [260.069092, 49.0], [267.066406, 53.0], [268.074188, 398.0], [271.097687, 884.0], [281.045685, 37.0], [283.097687, 595.0], [296.069, 34.0], [297.040497, 33.0], [301.108307, 424.0], [312.063904, 33.0], [315.087585, 115.0], [327.087585, 85.0], [343.082611, 192.0], [355.082611, 390.0], [373.093201, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 43.964 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085025:Xeno_1ng_1_neg:scan:1852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326953", "EXTRACTSCAN": "5414", "SCANS": "5414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0960000000-45b79182cea7710bc6dd"}, "peaks": [[98.9692, 18.0], [99.041801, 14.0], [141.072601, 22.0], [151.053207, 57.0], [169.0569, 999.0], [169.092499, 35.0], [185.046204, 28.0], [192.914902, 25.0], [192.932007, 12.0], [195.026505, 20.0], [195.062698, 16.0], [197.914505, 45.0], [212.914093, 28.0], [212.932602, 36.0], [212.951508, 11.0], [213.009903, 17.0], [213.030106, 172.0], [213.066299, 642.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of protirelin CollisionEnergy:102040 (delta mass: 37.974 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2F:scan:1231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326954", "EXTRACTSCAN": "5415", "SCANS": "5415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0696000000-c392b98c2a2f606a9e8e"}, "peaks": [[67.029602, 32.0], [82.029297, 17.0], [93.045197, 13.0], [96.008598, 11.0], [108.056503, 201.0], [109.040199, 23.0], [113.071899, 32.0], [124.0401, 64.0], [127.051201, 69.0], [132.056396, 262.0], [135.056305, 39.0], [160.087402, 25.0], [167.045898, 322.0], [173.462494, 45.0], [179.0457, 44.0], [185.082794, 11.0], [186.066605, 11.0], [189.114502, 35.0], [203.093597, 890.0], [204.078293, 31.0], [204.096603, 22.0], [205.099701, 12.0], [219.088303, 28.0], [233.104294, 47.0], [247.083496, 468.0], [248.086395, 13.0], [249.087997, 14.0], [263.114807, 177.0], [301.070312, 26.0], [343.152008, 86.0], [361.162689, 999.0], [361.189514, 15.0], [363.168488, 87.0], [399.138, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3H-Benzo[e]indole-2-carboxylic acid (delta mass: 59.0585 Da; putative annotation: N/A; putative formula: H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060050:scan:2482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326955", "EXTRACTSCAN": "5416", "SCANS": "5416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-c54909a72874bd9c4ec9"}, "peaks": [[166.056107, 23.0], [210.059601, 999.0], [211.075302, 88.0], [225.138, 23.0], [226.127808, 10.0], [251.087601, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Furanacetic acid, 3-(3,4'-dihydroxy-2,5-dimethoxy[1,1'-biphenyl]-4-yl)-2,5-dihydro-5-oxo- (delta mass: 2.4071 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S044:scan:3827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326956", "EXTRACTSCAN": "5417", "SCANS": "5417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0009000000-55cb19c91243db4f03fe"}, "peaks": [[138.958099, 23.0], [180.986893, 52.0], [191.052994, 214.0], [221.064194, 86.0], [338.945587, 53.0], [341.073303, 518.0], [341.106903, 999.0], [342.078796, 36.0], [342.107513, 107.0], [384.150391, 38.0], [384.97879, 228.0], [385.089905, 226.0], [385.100403, 76.0], [387.000488, 208.0], [387.014099, 95.0], [387.069214, 473.0], [387.109711, 697.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 326.1841 Da; putative annotation: N/A; putative formula: C16H26N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092330:H3-2:scan:3627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326957", "EXTRACTSCAN": "5418", "SCANS": "5418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0309000000-28bff7dc8539257d0957"}, "peaks": [[170.003601, 17.0], [183.011398, 393.0], [184.015305, 29.0], [197.027405, 10.0], [325.184296, 999.0], [326.1875, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 876.2992 Da; putative annotation: N/A; putative formula: C33H58N4O17P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1313.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_RA11_01_2973:scan:266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326958", "EXTRACTSCAN": "5419", "SCANS": "5419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0060900000-5749601a3bf87430003a"}, "peaks": [[85.029999, 11.0], [89.025803, 27.0], [101.0261, 21.0], [113.024399, 38.0], [119.0355, 16.0], [120.035698, 11.0], [161.045197, 20.0], [179.053207, 19.0], [217.052002, 11.0], [239.068604, 13.0], [257.082092, 573.0], [258.080902, 22.0], [259.110992, 13.0], [275.09259, 176.0], [437.148285, 999.0], [438.147705, 149.0], [439.149292, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 505.3657 Da; putative annotation: N/A; putative formula: C32H47N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_2c:scan:3698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326959", "EXTRACTSCAN": "5420", "SCANS": "5420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9712000000-10bc9d9b053f23de2949"}, "peaks": [[59.0126, 999.0], [62.0103, 98.0], [71.012497, 802.0], [72.062897, 89.0], [73.028297, 285.0], [78.957802, 411.0], [79.9561, 238.0], [80.963997, 352.0], [85.0214, 97.0], [85.028198, 225.0], [89.023102, 983.0], [97.028099, 150.0], [100.038803, 109.0], [101.019699, 126.0], [101.023102, 744.0], [112.039299, 160.0], [113.023201, 387.0], [119.033798, 134.0], [125.095901, 121.0], [131.033798, 95.0], [136.038803, 90.0], [142.049896, 122.0], [147.589401, 88.0], [148.320099, 89.0], [149.057007, 208.0], [154.020706, 83.0], [154.049393, 729.0], [155.491806, 109.0], [161.044403, 298.0], [179.054794, 240.0], [187.058594, 92.0], [187.096893, 112.0], [214.316498, 88.0], [218.134293, 134.0], [225.110504, 136.0], [243.033493, 88.0], [294.130493, 90.0], [335.330109, 183.0], [336.252808, 296.0], [347.004486, 86.0], [350.234192, 482.0], [350.269287, 222.0], [364.251892, 233.0], [436.378113, 218.0], [473.281311, 132.0], [683.008118, 94.0], [684.48877, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 43.9969 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_0_2_neg:scan:3541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326960", "EXTRACTSCAN": "5421", "SCANS": "5421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-c660dd660e782e987fac"}, "peaks": [[69.108597, 13.0], [83.2687, 58.0], [88.0494, 39.0], [89.302101, 37.0], [97.226898, 51.0], [98.071899, 14.0], [99.151199, 84.0], [103.287804, 47.0], [106.2509, 18.0], [108.110901, 12.0], [109.151398, 41.0], [110.100304, 20.0], [118.0541, 30.0], [119.114197, 34.0], [120.128998, 18.0], [121.014702, 50.0], [122.133904, 39.0], [123.085403, 20.0], [125.110298, 12.0], [128.257904, 29.0], [129.032593, 18.0], [129.959106, 34.0], [131.107803, 27.0], [134.046402, 26.0], [136.011398, 60.0], [137.065796, 999.0], [138.144699, 134.0], [139.236893, 79.0], [149.543793, 12.0], [150.998398, 86.0], [151.956696, 17.0], [152.983002, 153.0], [154.047302, 19.0], [161.010696, 20.0], [163.018799, 514.0], [164.090805, 83.0], [165.026398, 67.0], [166.027603, 42.0], [172.093201, 27.0], [179.917999, 45.0], [181.103302, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 82.1248 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project01_P1_A_6572f6e9-8d6a-4934-ac06-8d738f1eab52_L_019_NEG_09Dec16_Brandi-WCSH8002:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326961", "EXTRACTSCAN": "5422", "SCANS": "5422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0930000000-e279bcf383fc91b2a7c9"}, "peaks": [[99.056099, 122.0], [115.106102, 149.0], [119.021004, 243.0], [144.261993, 55.0], [173.099304, 999.0], [193.277298, 235.0], [194.980194, 133.0], [211.186996, 569.0], [237.065704, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 155.0648 Da; putative annotation: N/A; putative formula: C5H9N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-2-420_IR02_032:scan:3663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326962", "EXTRACTSCAN": "5423", "SCANS": "5423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-ce50754ddda504e5415b"}, "peaks": [[52.2799, 12.0], [55.393398, 14.0], [59.013199, 81.0], [71.013397, 94.0], [89.024101, 284.0], [95.024498, 17.0], [96.214302, 18.0], [101.024399, 70.0], [105.051102, 21.0], [113.024399, 63.0], [119.034897, 121.0], [131.034805, 17.0], [143.0345, 27.0], [154.057602, 999.0], [161.046005, 22.0], [162.550201, 16.0], [177.033798, 16.0], [179.056396, 136.0], [223.452301, 18.0], [274.923798, 17.0], [302.549988, 19.0], [322.007904, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 90.0318 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run72:scan:2373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326963", "EXTRACTSCAN": "5424", "SCANS": "5424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0600090000-7a4975e120f23de0fda5"}, "peaks": [[83.050201, 53.0], [109.029503, 33.0], [111.045197, 52.0], [121.029503, 375.0], [123.045197, 67.0], [137.024399, 110.0], [155.035004, 123.0], [202.078796, 27.0], [389.124115, 10.0], [405.119293, 72.0], [421.114502, 12.0], [527.155579, 999.0], [553.171814, 10.0], [571.216187, 17.0], [573.161621, 16.0], [617.296814, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU044855 Gemfibrozil (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix507_neg_CE75:scan:5048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326964", "EXTRACTSCAN": "5425", "SCANS": "5425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052g-9500000000-ef6e51244b2c359346a5"}, "peaks": [[55.319302, 45.0], [57.631699, 54.0], [68.997902, 63.0], [70.126503, 58.0], [79.230598, 73.0], [84.990601, 261.0], [91.018799, 244.0], [92.026802, 110.0], [93.0345, 999.0], [95.013802, 921.0], [99.925797, 155.0], [104.214798, 56.0], [108.021599, 703.0], [112.985703, 189.0], [121.029602, 160.0], [123.0084, 108.0], [127.1129, 106.0], [136.016602, 203.0], [137.0242, 89.0], [137.594193, 54.0], [148.893204, 52.0], [157.498901, 54.0], [163.401398, 56.0], [204.495407, 62.0], [208.785797, 65.0], [211.994507, 73.0], [255.837006, 58.0], [286.504791, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(4-Aminobenzoyl)-L-glutamic acid (delta mass: 304.0474 Da; putative annotation: N/A; putative formula: C11H9N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1D:scan:895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326965", "EXTRACTSCAN": "5426", "SCANS": "5426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-c649a3f57f36ddbb1f1a"}, "peaks": [[55.190102, 10.0], [69.014603, 13.0], [72.029297, 11.0], [73.805099, 10.0], [92.050003, 37.0], [128.034805, 29.0], [135.056198, 63.0], [136.0401, 273.0], [163.567703, 10.0], [173.4599, 77.0], [177.103195, 112.0], [203.081894, 24.0], [221.092896, 250.0], [247.071899, 77.0], [265.082794, 999.0], [265.099792, 18.0], [303.058685, 14.0], [330.739105, 11.0], [428.536011, 10.0], [550.248413, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 475.1125 Da; putative annotation: N/A; putative formula: C33H18NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "668.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326966", "EXTRACTSCAN": "5427", "SCANS": "5427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8904000000-a109d5f018e85434a6e0"}, "peaks": [[57.0336, 53.0], [59.010101, 36.0], [59.013, 453.0], [71.0131, 390.0], [72.9925, 416.0], [73.028801, 160.0], [75.008003, 125.0], [79.956703, 33.0], [85.028999, 655.0], [87.0084, 185.0], [89.023903, 158.0], [91.018501, 44.0], [92.050102, 35.0], [92.0858, 125.0], [95.013496, 125.0], [96.959702, 50.0], [99.008499, 192.0], [101.024002, 93.0], [103.003304, 183.0], [111.008797, 40.0], [113.024399, 900.0], [114.028099, 32.0], [115.003304, 48.0], [117.019096, 37.0], [120.045303, 39.0], [123.045097, 316.0], [129.019302, 30.0], [131.035202, 58.0], [139.039902, 35.0], [146.025101, 37.0], [147.0327, 38.0], [148.040405, 112.0], [150.056198, 33.0], [157.014801, 32.0], [160.040604, 116.0], [167.035004, 737.0], [168.038498, 50.0], [175.024902, 160.0], [193.035294, 427.0], [218.996704, 97.0], [261.007385, 35.0], [299.610413, 31.0], [324.072815, 999.0], [324.109589, 33.0], [325.075287, 175.0], [343.0672, 627.0], [344.070496, 45.0], [472.1586, 35.0], [668.185303, 47.0], [668.292419, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU035954 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 315.939 Da; putative annotation: N/A; putative formula: C8H12O3S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "512.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:5510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326967", "EXTRACTSCAN": "5428", "SCANS": "5428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-1900000000-f28df3f5d94559c9e207"}, "peaks": [[56.540699, 76.0], [68.056099, 66.0], [70.216599, 66.0], [80.412903, 80.0], [83.944801, 67.0], [90.920097, 68.0], [92.050499, 147.0], [107.374702, 69.0], [109.369904, 70.0], [164.217499, 74.0], [175.349197, 70.0], [179.086395, 287.0], [180.082001, 561.0], [192.081802, 716.0], [194.097397, 460.0], [196.113098, 999.0], [210.591293, 82.0], [213.644104, 71.0], [243.691498, 77.0], [258.531586, 80.0], [330.144806, 79.0], [367.852386, 92.0], [373.47821, 82.0], [483.933289, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 328.1517 Da; putative annotation: N/A; putative formula: C16H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:2185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326968", "EXTRACTSCAN": "5429", "SCANS": "5429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9303500000-bbadaf993d698636a3a3"}, "peaks": [[53.023102, 59.0], [54.2365, 12.0], [55.017601, 33.0], [57.033199, 26.0], [59.012501, 426.0], [67.427902, 11.0], [71.012497, 412.0], [72.991699, 38.0], [73.028198, 138.0], [73.888496, 12.0], [82.8396, 13.0], [83.012299, 54.0], [85.028099, 126.0], [87.0075, 24.0], [89.023102, 169.0], [95.012604, 34.0], [95.7714, 13.0], [97.027901, 39.0], [99.0075, 107.0], [101.023003, 210.0], [108.020302, 17.0], [109.028198, 15.0], [111.007301, 23.0], [113.023003, 80.0], [115.038597, 23.0], [116.170097, 12.0], [119.033501, 30.0], [121.3246, 13.0], [125.023201, 28.0], [131.032898, 24.0], [149.044098, 52.0], [161.044205, 82.0], [165.090805, 29.0], [179.055298, 14.0], [191.054199, 27.0], [199.746399, 13.0], [233.065704, 38.0], [293.087708, 41.0], [345.154999, 636.0], [467.733398, 16.0], [477.197388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Thr (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:11_b3t1_blank:scan:422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326969", "EXTRACTSCAN": "5430", "SCANS": "5430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-b271b7b284724f8bf2c9"}, "peaks": [[62.2047, 46.0], [63.98, 49.0], [73.8937, 50.0], [74.023399, 149.0], [126.091103, 51.0], [143.117905, 193.0], [149.811203, 49.0], [169.097305, 95.0], [187.1082, 999.0], [231.134796, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 186.1256 Da; putative annotation: N/A; putative formula: C10H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326970", "EXTRACTSCAN": "5431", "SCANS": "5431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9800000000-b80eac7d6959dff3c25e"}, "peaks": [[50.187698, 35.0], [51.658298, 37.0], [57.0331, 93.0], [57.508499, 46.0], [59.012402, 261.0], [66.1959, 40.0], [71.012604, 340.0], [72.9916, 181.0], [75.007401, 151.0], [85.028, 663.0], [87.007301, 126.0], [89.023102, 139.0], [95.012398, 148.0], [99.007301, 102.0], [103.002197, 65.0], [113.023102, 604.0], [115.002502, 68.0], [117.017998, 65.0], [126.767998, 53.0], [135.355896, 52.0], [139.111603, 142.0], [175.023804, 90.0], [185.117493, 999.0], [192.533493, 50.0], [223.865402, 50.0], [249.565903, 57.0], [331.301392, 63.0], [361.150696, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 234.162 Da; putative annotation: N/A; putative formula: C15H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:6373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326971", "EXTRACTSCAN": "5432", "SCANS": "5432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0my0-9311000000-a2aad4954c5cc7d6c30b"}, "peaks": [[57.033199, 239.0], [59.012501, 945.0], [62.7654, 140.0], [71.012497, 422.0], [72.991898, 907.0], [73.028099, 298.0], [75.007301, 400.0], [82.662399, 152.0], [85.028198, 989.0], [89.023201, 363.0], [90.387299, 150.0], [91.806702, 189.0], [92.084503, 134.0], [95.012703, 229.0], [96.958603, 197.0], [99.007301, 200.0], [101.023003, 177.0], [103.002602, 359.0], [113.023201, 999.0], [121.301201, 124.0], [131.034103, 204.0], [186.943207, 148.0], [193.035004, 430.0], [221.569, 139.0], [228.335999, 159.0], [251.165695, 940.0], [369.174286, 862.0], [427.196686, 600.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 257.1032 Da; putative annotation: N/A; putative formula: C11H11N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "598.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326972", "EXTRACTSCAN": "5433", "SCANS": "5433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0119000000-9d2b59d5596c14405552"}, "peaks": [[89.026398, 19.0], [143.037292, 15.0], [161.048599, 22.0], [171.009598, 20.0], [179.057098, 72.0], [238.089203, 13.0], [256.091888, 162.0], [256.13089, 33.0], [257.122711, 15.0], [341.110687, 999.0], [342.107788, 57.0], [495.120209, 19.0], [513.125671, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 223.0807 Da; putative annotation: N/A; putative formula: C6H13N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326973", "EXTRACTSCAN": "5434", "SCANS": "5434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1910000000-7e18819dad6415a2db58"}, "peaks": [[59.0196, 61.0], [85.030998, 52.0], [87.011299, 58.0], [95.016998, 44.0], [101.034401, 34.0], [115.053596, 36.0], [128.046707, 26.0], [130.066895, 142.0], [131.038101, 26.0], [132.046005, 123.0], [144.046005, 27.0], [158.059998, 999.0], [202.048798, 129.0], [202.063507, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_504:scan:7621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326974", "EXTRACTSCAN": "5435", "SCANS": "5435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1839000000-7f31c2b68182e42e4912"}, "peaks": [[51.5989, 27.0], [55.687901, 28.0], [57.034, 36.0], [64.113197, 29.0], [161.024597, 893.0], [188.799698, 37.0], [250.063904, 360.0], [278.882812, 28.0], [297.151093, 31.0], [307.097687, 999.0], [328.092499, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 422.2147 Da; putative annotation: N/A; putative formula: C17H30N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:4_1_clavu_M_SAMPLE_OE_5-Media_7_A4_Neg:scan:2145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326975", "EXTRACTSCAN": "5436", "SCANS": "5436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-129dac698a4523d7c459"}, "peaks": [[71.012604, 12.0], [78.957603, 17.0], [81.032997, 75.0], [82.028297, 345.0], [82.952797, 22.0], [83.049004, 12.0], [84.044098, 33.0], [85.028099, 44.0], [87.776604, 10.0], [92.049301, 34.0], [94.028503, 126.0], [95.012604, 13.0], [98.005699, 10.0], [98.060097, 10.0], [107.036301, 43.0], [108.043999, 850.0], [109.028397, 34.0], [110.023903, 26.0], [110.060204, 34.0], [110.9841, 15.0], [111.044296, 14.0], [111.3162, 11.0], [112.039001, 242.0], [112.046799, 15.0], [114.054901, 18.0], [124.038803, 71.0], [126.054901, 46.0], [136.039001, 999.0], [154.050201, 11.0], [197.886002, 13.0], [198.039795, 234.0], [218.729706, 12.0], [224.138702, 13.0], [330.174713, 18.0], [339.30191, 12.0], [452.785309, 11.0], [481.179291, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 383.3045 Da; putative annotation: N/A; putative formula: C23H45NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:5760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326976", "EXTRACTSCAN": "5437", "SCANS": "5437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9437020000-3c383acb49b9f5a6df52"}, "peaks": [[58.215302, 18.0], [59.013802, 837.0], [59.016998, 12.0], [59.017799, 18.0], [62.484299, 25.0], [65.934799, 17.0], [71.013802, 383.0], [73.0289, 16.0], [83.013901, 20.0], [85.029503, 23.0], [89.017303, 23.0], [89.0243, 589.0], [89.031601, 22.0], [92.663803, 16.0], [99.008698, 25.0], [101.024399, 321.0], [113.024498, 212.0], [119.035004, 289.0], [131.034393, 22.0], [140.696594, 17.0], [143.034302, 26.0], [149.045898, 27.0], [152.995804, 91.0], [179.055496, 27.0], [253.216995, 404.0], [254.215805, 18.0], [267.269287, 305.0], [287.065887, 23.0], [295.264801, 131.0], [306.63681, 21.0], [324.291595, 129.0], [338.306396, 999.0], [338.350098, 15.0], [338.360687, 22.0], [382.295898, 559.0], [382.348907, 11.0], [382.3591, 21.0], [562.357788, 649.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 406.1471 Da; putative annotation: N/A; putative formula: C22H32O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326977", "EXTRACTSCAN": "5438", "SCANS": "5438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8920800000-227952f83e9f74967ff8"}, "peaks": [[58.005402, 14.0], [59.013199, 160.0], [68.997803, 15.0], [69.034103, 50.0], [71.013397, 190.0], [72.992599, 17.0], [85.029297, 15.0], [87.008598, 28.0], [89.0242, 413.0], [95.0504, 13.0], [99.008499, 15.0], [101.024399, 163.0], [113.024399, 130.0], [119.035004, 173.0], [121.029503, 42.0], [127.040497, 12.0], [131.034897, 25.0], [141.576904, 11.0], [143.035004, 55.0], [149.045303, 16.0], [161.045395, 62.0], [171.217606, 12.0], [179.056198, 270.0], [191.034195, 12.0], [197.0811, 30.0], [223.061401, 247.0], [328.990295, 11.0], [359.135986, 26.0], [371.097595, 14.0], [403.124786, 999.0], [538.406128, 10.0], [585.19812, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 104.0256 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RZM_BESC-845-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run667:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326978", "EXTRACTSCAN": "5439", "SCANS": "5439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-3900000000-7ea988c08b526a9a2b81"}, "peaks": [[62.164398, 22.0], [64.783401, 21.0], [81.034302, 109.0], [83.049896, 533.0], [83.850197, 25.0], [93.034401, 87.0], [109.029404, 143.0], [111.044601, 36.0], [121.029503, 999.0], [123.045097, 259.0], [137.024307, 275.0], [155.0354, 241.0], [216.855301, 25.0], [328.287201, 33.0], [405.120087, 133.0], [527.157227, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 330.1687 Da; putative annotation: N/A; putative formula: C17H30O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098454_n:scan:879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326979", "EXTRACTSCAN": "5440", "SCANS": "5440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kn9-9805000000-c4551a2b2518499aeaae"}, "peaks": [[50.256699, 197.0], [52.206699, 165.0], [56.6325, 145.0], [59.012402, 582.0], [59.4021, 187.0], [62.296299, 179.0], [68.609901, 192.0], [70.233803, 182.0], [71.012299, 482.0], [72.749298, 167.0], [89.022903, 733.0], [101.022797, 488.0], [107.647797, 176.0], [113.022903, 275.0], [131.033707, 341.0], [158.286804, 226.0], [161.045303, 380.0], [174.941895, 195.0], [174.9543, 999.0], [304.916107, 444.0], [331.177612, 984.0], [359.11441, 493.0], [463.223206, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.1692 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C20H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:7823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326980", "EXTRACTSCAN": "5441", "SCANS": "5441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktk-9621420000-b8502a3185a675541694"}, "peaks": [[57.141998, 208.0], [59.012901, 860.0], [71.0131, 528.0], [89.023499, 967.0], [101.023499, 685.0], [113.023003, 253.0], [119.034302, 294.0], [128.034302, 365.0], [161.044403, 289.0], [209.795593, 239.0], [223.029099, 225.0], [265.512604, 280.0], [306.200104, 331.0], [445.2435, 999.0], [446.716705, 295.0], [517.265381, 593.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 174.0525 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326981", "EXTRACTSCAN": "5442", "SCANS": "5442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zml-9403000000-b99ee7ac693c4b48baaf"}, "peaks": [[50.508999, 15.0], [51.668701, 16.0], [57.0345, 26.0], [57.164001, 19.0], [59.013901, 738.0], [60.993099, 28.0], [67.018997, 103.0], [69.034599, 34.0], [70.051804, 15.0], [71.013901, 267.0], [75.008698, 24.0], [78.9589, 84.0], [81.034401, 31.0], [83.013496, 24.0], [83.050003, 39.0], [83.363503, 20.0], [85.029701, 128.0], [87.008598, 49.0], [89.024399, 135.0], [91.457901, 56.0], [91.464203, 44.0], [93.034599, 729.0], [101.024696, 96.0], [108.021797, 25.0], [109.029503, 47.0], [111.009003, 56.0], [111.045197, 61.0], [113.024399, 54.0], [115.004204, 24.0], [119.034798, 68.0], [130.993195, 30.0], [133.014297, 23.0], [137.024307, 67.0], [155.035004, 39.0], [173.045502, 620.0], [174.982101, 26.0], [191.056198, 88.0], [196.894806, 43.0], [237.2267, 21.0], [254.948898, 72.0], [262.476288, 28.0], [290.010498, 22.0], [353.065186, 39.0], [353.109009, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 316.2002 Da; putative annotation: 13,14-Dihydro-15-ketoprostaglandin J2; putative formula: C20H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_18:scan:3324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326982", "EXTRACTSCAN": "5443", "SCANS": "5443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4809200000-0230d6ef6b8c3be08383"}, "peaks": [[57.0322, 13.0], [59.011299, 36.0], [59.015099, 13.0], [71.011101, 47.0], [71.0159, 17.0], [72.9907, 12.0], [75.005898, 55.0], [75.0112, 13.0], [78.795799, 11.0], [78.800797, 18.0], [78.956497, 16.0], [85.026497, 152.0], [85.033096, 31.0], [87.005798, 18.0], [89.021599, 18.0], [95.010696, 56.0], [99.0056, 62.0], [103.000702, 44.0], [112.982399, 37.0], [113.002602, 10.0], [113.0214, 503.0], [113.031197, 44.0], [113.035103, 18.0], [113.044899, 10.0], [114.0252, 10.0], [115.001198, 10.0], [117.016197, 24.0], [128.032196, 71.0], [129.016098, 23.0], [140.008896, 19.0], [157.011398, 11.0], [175.023804, 210.0], [193.031998, 10.0], [271.205688, 11.0], [315.107697, 10.0], [315.195709, 999.0], [316.198486, 123.0], [366.980591, 10.0], [447.242188, 28.0], [490.325012, 19.0], [491.270111, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 227.0794 Da; putative annotation: N/A; putative formula: C10H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonpregnantSerum:scan:3874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326983", "EXTRACTSCAN": "5444", "SCANS": "5444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3902000000-83c081646851515a312e"}, "peaks": [[59.0135, 94.0], [71.013702, 42.0], [71.837898, 19.0], [75.008598, 74.0], [85.029404, 175.0], [86.315498, 20.0], [87.008698, 39.0], [89.024498, 30.0], [89.349701, 23.0], [92.191299, 22.0], [95.013901, 89.0], [97.602699, 22.0], [99.008904, 101.0], [103.0037, 76.0], [109.029602, 201.0], [113.016296, 28.0], [113.024399, 999.0], [117.019402, 73.0], [129.019104, 30.0], [139.582504, 21.0], [157.013901, 42.0], [172.890701, 22.0], [175.024704, 365.0], [183.065903, 244.0], [205.171295, 23.0], [223.062393, 24.0], [262.5849, 21.0], [359.098511, 630.0], [402.1073, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 217.0353 Da; putative annotation: N/A; putative formula: C15H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:3483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326984", "EXTRACTSCAN": "5445", "SCANS": "5445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-3809000000-d06986f93facdf154d96"}, "peaks": [[59.0135, 86.0], [68.0401, 14.0], [71.013603, 26.0], [72.907501, 17.0], [75.008698, 77.0], [78.316399, 14.0], [85.029404, 191.0], [87.008797, 45.0], [89.024696, 19.0], [92.430496, 16.0], [95.013901, 74.0], [96.433403, 15.0], [99.008797, 93.0], [103.0037, 74.0], [113.016296, 39.0], [113.024399, 981.0], [115.0037, 31.0], [117.019302, 66.0], [129.019394, 68.0], [144.005295, 17.0], [147.0327, 52.0], [148.040405, 270.0], [157.014603, 24.0], [175.024597, 333.0], [190.051498, 38.0], [243.0, 53.0], [306.062988, 33.0], [320.730408, 16.0], [324.041412, 19.0], [324.072693, 834.0], [324.111694, 38.0], [346.010406, 24.0], [346.020386, 14.0], [346.054413, 999.0], [374.722412, 17.0], [392.054993, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 212.0459 Da; putative annotation: N/A; putative formula: C7H9N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326985", "EXTRACTSCAN": "5446", "SCANS": "5446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4923000000-4a09a90f682756a5be30"}, "peaks": [[57.034401, 18.0], [59.013699, 86.0], [71.013702, 82.0], [72.992996, 35.0], [73.029503, 13.0], [75.008598, 129.0], [85.0242, 10.0], [85.029404, 285.0], [87.008598, 47.0], [89.024498, 27.0], [95.013802, 80.0], [99.008698, 88.0], [103.0037, 87.0], [111.008904, 22.0], [113.024399, 999.0], [115.003502, 27.0], [117.019302, 41.0], [129.019196, 53.0], [131.034897, 14.0], [133.014206, 20.0], [143.050095, 129.0], [157.014206, 46.0], [167.143707, 28.0], [175.024597, 283.0], [175.039993, 12.0], [189.055893, 14.0], [193.0354, 117.0], [211.040207, 118.0], [211.059601, 16.0], [211.133896, 410.0], [319.082397, 226.0], [369.151398, 14.0], [387.068207, 47.0], [387.161591, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 255.1831 Da; putative annotation: N/A; putative formula: C14H25NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326986", "EXTRACTSCAN": "5447", "SCANS": "5447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4950000000-23c4ab0cda53f6a8174b"}, "peaks": [[50.206299, 31.0], [50.826199, 34.0], [59.013401, 57.0], [70.730202, 35.0], [71.013802, 88.0], [71.3237, 43.0], [72.992897, 68.0], [74.973701, 33.0], [84.966698, 34.0], [85.029297, 197.0], [87.008301, 45.0], [89.0243, 65.0], [95.013901, 77.0], [99.008698, 61.0], [103.003304, 72.0], [106.185699, 35.0], [113.024498, 787.0], [114.027397, 42.0], [130.087097, 437.0], [136.198196, 44.0], [145.338593, 43.0], [175.025208, 141.0], [181.195099, 41.0], [184.004395, 50.0], [193.035294, 236.0], [252.599594, 48.0], [254.149796, 81.0], [254.1763, 999.0], [430.212891, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 414.1909 Da; putative annotation: N/A; putative formula: C14H26N10O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326987", "EXTRACTSCAN": "5448", "SCANS": "5448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-7900010000-d761734b663c9e65dd8d"}, "peaks": [[52.073299, 30.0], [59.0126, 295.0], [64.637001, 28.0], [67.645897, 56.0], [67.649803, 164.0], [71.012703, 372.0], [86.533997, 30.0], [89.0233, 857.0], [98.962898, 34.0], [101.023399, 259.0], [113.023499, 275.0], [119.034103, 386.0], [131.034195, 49.0], [143.034195, 78.0], [149.044998, 47.0], [161.044907, 158.0], [179.055603, 999.0], [326.641296, 33.0], [547.241028, 301.0], [593.254822, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 55.9898 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_5RF9237_NEG:scan:654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326988", "EXTRACTSCAN": "5449", "SCANS": "5449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0090000000-3a844895483bb51aa46e"}, "peaks": [[50.525101, 12.0], [68.782402, 23.0], [102.033203, 14.0], [106.3153, 10.0], [115.189201, 11.0], [145.040207, 33.0], [207.091293, 60.0], [221.071594, 203.0], [248.059692, 24.0], [249.066803, 719.0], [251.082397, 999.0], [295.071686, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 124.001 Da; putative annotation: N/A; putative formula: C2H4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:3503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326989", "EXTRACTSCAN": "5450", "SCANS": "5450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-1930000000-569fbbb14fe9cc1985af"}, "peaks": [[67.017799, 11.0], [71.015099, 14.0], [72.045502, 11.0], [74.025398, 61.0], [87.008598, 84.0], [94.029404, 141.0], [108.018997, 10.0], [109.013298, 10.0], [110.024902, 52.0], [111.008202, 126.0], [112.041496, 11.0], [118.052399, 49.0], [122.060501, 24.0], [123.045097, 109.0], [124.039398, 81.0], [124.075798, 77.0], [128.039597, 11.0], [132.037003, 27.0], [140.068298, 16.0], [150.056396, 999.0], [152.033295, 16.0], [156.028702, 12.0], [160.060806, 25.0], [168.029495, 80.0], [168.066299, 151.0], [176.054993, 31.0], [194.049698, 30.0], [200.054703, 14.0], [205.947693, 38.0], [212.057007, 426.0], [214.0383, 24.0], [256.042511, 75.0], [274.058685, 61.0], [292.065308, 57.0], [292.092285, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 144.0419 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run208:scan:2529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326990", "EXTRACTSCAN": "5451", "SCANS": "5451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1290100000-35f2a6cf2de1bc9bc164"}, "peaks": [[57.033798, 16.0], [59.013199, 10.0], [70.029198, 14.0], [71.049599, 10.0], [80.964798, 27.0], [87.056198, 14.0], [99.045097, 30.0], [130.033295, 44.0], [146.082306, 269.0], [147.059906, 21.0], [217.119202, 83.0], [277.122589, 999.0], [319.133911, 19.0], [421.165802, 90.0], [421.239105, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 226.0845 Da; putative annotation: N/A; putative formula: C11H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D1:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326991", "EXTRACTSCAN": "5452", "SCANS": "5452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-0f6e8704f40fec32aed2"}, "peaks": [[50.959801, 15.0], [53.429798, 13.0], [55.382401, 14.0], [76.783501, 15.0], [90.301804, 15.0], [90.578201, 14.0], [91.707603, 15.0], [118.802299, 15.0], [121.029503, 25.0], [138.032806, 25.0], [153.055496, 89.0], [165.019394, 214.0], [166.998901, 22.0], [179.035202, 47.0], [180.042892, 426.0], [182.022202, 246.0], [194.059692, 16.0], [195.066299, 999.0], [197.045593, 630.0], [210.053406, 167.0], [218.735199, 18.0], [225.054703, 24.0], [225.076797, 451.0], [375.108398, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 562.1601 Da; putative annotation: N/A; putative formula: C30H22N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.352000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326992", "EXTRACTSCAN": "5453", "SCANS": "5453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0309000000-5c42dbbc45183230b8a8"}, "peaks": [[79.956802, 10.0], [183.012207, 332.0], [184.020203, 29.0], [197.027893, 14.0], [216.009903, 93.0], [325.184509, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 88.0531 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326993", "EXTRACTSCAN": "5454", "SCANS": "5454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9608000000-44c32ddfb7cf0aa8fc26"}, "peaks": [[54.020901, 12.0], [54.240299, 14.0], [54.7257, 11.0], [55.592899, 12.0], [59.012798, 427.0], [62.2318, 12.0], [71.012802, 87.0], [73.028397, 50.0], [80.773102, 15.0], [83.012703, 14.0], [83.096603, 13.0], [85.028801, 21.0], [87.007698, 327.0], [89.023399, 249.0], [101.023399, 333.0], [113.023499, 88.0], [119.034302, 70.0], [125.023804, 40.0], [128.0345, 45.0], [131.033401, 26.0], [143.034103, 184.0], [149.044296, 22.0], [161.044403, 117.0], [179.055695, 53.0], [214.025299, 14.0], [221.067398, 15.0], [245.115997, 12.0], [323.053589, 12.0], [323.098511, 999.0], [341.109314, 90.0], [383.120392, 29.0], [416.256104, 14.0], [429.15979, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 232.1463 Da; putative annotation: N/A; putative formula: C15H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:1293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326994", "EXTRACTSCAN": "5455", "SCANS": "5455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-9830000000-c73c68f859387100b8cd"}, "peaks": [[57.033699, 42.0], [59.013, 209.0], [59.015701, 16.0], [61.987499, 14.0], [71.013199, 112.0], [72.9925, 23.0], [73.028801, 18.0], [75.008102, 139.0], [78.985497, 42.0], [85.028999, 558.0], [87.008301, 63.0], [89.0242, 22.0], [95.013496, 204.0], [99.008499, 207.0], [103.003403, 82.0], [111.008797, 12.0], [113.024399, 999.0], [114.027901, 19.0], [115.0037, 36.0], [117.019402, 92.0], [129.019608, 60.0], [132.058395, 55.0], [140.070999, 11.0], [157.015106, 15.0], [164.789597, 10.0], [175.024902, 121.0], [231.138901, 533.0], [232.143097, 34.0], [339.127106, 11.0], [367.965515, 10.0], [407.172211, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 138.0316 Da; putative annotation: N/A; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326995", "EXTRACTSCAN": "5456", "SCANS": "5456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9810000000-48cab33667c38c228537"}, "peaks": [[52.112301, 11.0], [56.748299, 11.0], [57.033798, 79.0], [57.049, 12.0], [59.013, 122.0], [65.323303, 11.0], [71.013199, 64.0], [73.028603, 14.0], [75.008202, 28.0], [75.884804, 12.0], [79.9571, 18.0], [81.033997, 17.0], [83.484497, 13.0], [85.029099, 999.0], [86.032303, 28.0], [89.024101, 21.0], [92.0504, 107.0], [93.034103, 16.0], [95.013603, 65.0], [96.959801, 33.0], [99.008598, 17.0], [103.003799, 21.0], [110.812103, 11.0], [111.008698, 27.0], [113.024498, 404.0], [114.027702, 26.0], [116.017998, 32.0], [124.007896, 13.0], [129.019699, 76.0], [136.040405, 355.0], [137.024399, 210.0], [137.044006, 50.0], [137.096695, 21.0], [147.030106, 87.0], [154.062302, 135.0], [173.185501, 12.0], [175.025604, 59.0], [185.024994, 15.0], [188.986099, 31.0], [191.020706, 60.0], [212.104095, 16.0], [223.028702, 16.0], [225.024796, 14.0], [245.103699, 18.0], [266.007111, 27.0], [267.016388, 16.0], [269.066315, 58.0], [271.471405, 14.0], [274.375397, 14.0], [312.116913, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 952.4349 Da; putative annotation: N/A; putative formula: C37H64N10O19)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1293.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_RC9_01_8483:scan:271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326996", "EXTRACTSCAN": "5457", "SCANS": "5457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0932100000-9de9cbcf38771b0eb720"}, "peaks": [[85.024696, 10.0], [89.0243, 103.0], [91.112297, 14.0], [97.026299, 11.0], [99.0084, 13.0], [99.2649, 10.0], [101.024597, 128.0], [101.060501, 50.0], [113.025002, 125.0], [119.0354, 153.0], [125.027702, 20.0], [131.0327, 26.0], [143.035507, 47.0], [143.071594, 31.0], [147.039398, 10.0], [149.051605, 26.0], [161.044998, 378.0], [173.084198, 20.0], [179.055603, 999.0], [180.056503, 31.0], [185.084793, 15.0], [191.093307, 33.0], [203.097, 18.0], [221.067902, 279.0], [222.0755, 12.0], [245.002106, 14.0], [245.108002, 11.0], [247.0849, 19.0], [251.079498, 33.0], [263.076691, 23.0], [263.11499, 321.0], [264.113312, 14.0], [281.09079, 25.0], [305.122894, 73.0], [313.019714, 13.0], [323.101715, 128.0], [324.101196, 12.0], [335.133698, 26.0], [341.110687, 203.0], [342.107697, 21.0], [365.1474, 33.0], [366.154388, 12.0], [421.156403, 12.0], [425.168488, 214.0], [426.167908, 11.0], [427.174011, 11.0], [545.13739, 11.0], [623.252625, 91.0], [624.266296, 11.0], [669.268677, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Ala (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326997", "EXTRACTSCAN": "5458", "SCANS": "5458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-d7b152e950e5e95d47a9"}, "peaks": [[63.9618, 18.0], [63.962002, 27.0], [63.962299, 24.0], [66.033997, 18.0], [66.034302, 32.0], [66.034599, 45.0], [66.034798, 38.0], [66.035103, 23.0], [72.044998, 15.0], [72.045303, 16.0], [88.038803, 22.0], [88.0392, 70.0], [88.039597, 222.0], [88.040001, 400.0], [88.040398, 552.0], [88.040703, 465.0], [88.0411, 279.0], [88.041496, 107.0], [88.041901, 26.0], [113.070602, 34.0], [113.071198, 70.0], [113.0718, 108.0], [113.072304, 108.0], [113.072899, 70.0], [113.073502, 33.0], [139.086197, 17.0], [139.087006, 30.0], [139.087799, 38.0], [139.088501, 28.0], [139.089294, 16.0], [141.101303, 27.0], [141.102097, 58.0], [141.102905, 91.0], [141.103699, 94.0], [141.104507, 62.0], [141.105301, 31.0], [185.086899, 22.0], [185.087997, 31.0], [185.089203, 95.0], [185.090393, 328.0], [185.091599, 657.0], [185.092804, 999.0], [185.093994, 967.0], [185.0952, 614.0], [185.096405, 286.0], [185.097595, 79.0], [185.098801, 26.0], [185.100006, 22.0], [185.101196, 14.0], [185.102295, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Met (delta mass: 30.0148 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326998", "EXTRACTSCAN": "5459", "SCANS": "5459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3950000000-69a184b4ec0d22700bf0"}, "peaks": [[60.974602, 161.0], [60.9748, 275.0], [60.974998, 333.0], [60.975201, 243.0], [60.975498, 135.0], [73.040199, 125.0], [73.040497, 169.0], [73.040802, 135.0], [99.055496, 184.0], [99.055901, 320.0], [99.056396, 419.0], [99.0569, 329.0], [99.057297, 194.0], [113.070602, 148.0], [113.071198, 304.0], [113.0718, 469.0], [113.072403, 462.0], [113.072899, 295.0], [113.073502, 140.0], [148.041595, 168.0], [148.042496, 383.0], [148.043304, 615.0], [148.044205, 647.0], [148.044998, 428.0], [148.045898, 216.0], [157.059601, 238.0], [157.060501, 534.0], [157.061401, 855.0], [157.062393, 912.0], [157.063293, 612.0], [157.064194, 314.0], [157.065201, 93.0], [161.0737, 97.0], [161.074707, 167.0], [161.075699, 212.0], [161.076599, 160.0], [161.077606, 88.0], [205.061096, 111.0], [205.0625, 381.0], [205.063904, 704.0], [205.065308, 999.0], [205.066696, 878.0], [205.0681, 541.0], [205.069504, 232.0], [235.071701, 102.0], [235.073502, 226.0], [235.075195, 358.0], [235.076904, 374.0], [235.078598, 246.0], [235.080307, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 57.9406 Da; putative annotation: N/A; putative formula: C17H24N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "146.965000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002509:Neg_AB8_0_TP4_1_R1:scan:5029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017326999", "EXTRACTSCAN": "5460", "SCANS": "5460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvi-9300000000-8d5bebd4966e2bc50201"}, "peaks": [[57.033501, 209.0], [58.005001, 68.0], [59.009701, 57.0], [59.012901, 999.0], [61.987301, 916.0], [62.526798, 51.0], [68.994499, 59.0], [71.012901, 335.0], [72.991898, 182.0], [75.007797, 476.0], [80.099197, 50.0], [81.2099, 59.0], [83.012497, 164.0], [85.028397, 173.0], [87.007599, 88.0], [89.0233, 180.0], [101.023201, 185.0], [102.947601, 69.0], [111.007401, 158.0], [129.018402, 331.0], [146.986603, 291.0], [147.004501, 51.0], [147.029007, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-glutamine (delta mass: 86.0728 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:3443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327000", "EXTRACTSCAN": "5461", "SCANS": "5461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-0910000000-2c5091bded79464530ab"}, "peaks": [[58.029301, 83.0], [68.904404, 22.0], [101.071899, 29.0], [109.040901, 31.0], [116.928398, 39.0], [124.199997, 22.0], [125.063103, 30.0], [125.072304, 345.0], [127.0513, 423.0], [128.034897, 76.0], [143.046204, 45.0], [143.082794, 112.0], [144.048996, 24.0], [145.040405, 46.0], [145.049393, 59.0], [145.061707, 999.0], [169.061798, 223.0], [187.072205, 568.0], [196.371597, 26.0], [198.032104, 58.0], [199.035202, 68.0], [200.029297, 45.0], [272.882385, 22.0], [273.145294, 498.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 101.0471 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:4025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327001", "EXTRACTSCAN": "5462", "SCANS": "5462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-7910000000-77f27ed67a87728080d1"}, "peaks": [[58.837502, 171.0], [59.008999, 999.0], [60.012901, 171.0], [61.986401, 400.0], [71.011101, 200.0], [71.5961, 171.0], [72.985802, 171.0], [78.038696, 171.0], [83.009499, 171.0], [89.0187, 599.0], [100.0411, 799.0], [101.024597, 200.0], [109.021004, 171.0], [119.023804, 200.0], [119.773201, 171.0], [122.299599, 171.0], [135.0168, 171.0], [147.895905, 171.0], [148.054901, 171.0], [149.070694, 171.0], [150.048706, 171.0], [151.062607, 171.0], [160.080505, 171.0], [166.056595, 171.0], [176.037994, 171.0], [189.062103, 171.0], [190.083801, 171.0], [193.057999, 171.0], [208.019806, 171.0], [209.038605, 171.0], [262.09259, 171.0], [280.121094, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000469 Aspartate (delta mass: 72.0201 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:1:scan:562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327002", "EXTRACTSCAN": "5463", "SCANS": "5463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-5910000000-7a8232077732139f5297"}, "peaks": [[71.014099, 58.0], [75.009003, 22.0], [82.250801, 11.0], [88.0411, 647.0], [98.025703, 22.0], [99.009903, 12.0], [99.046204, 15.0], [100.0411, 15.0], [114.020897, 17.0], [115.004799, 217.0], [125.025299, 22.0], [132.030594, 999.0], [132.067596, 11.0], [133.033905, 15.0], [143.035202, 36.0], [161.044907, 15.0], [186.038895, 14.0], [187.023193, 38.0], [204.050293, 189.0], [204.068298, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Malic acid (delta mass: 97.9771 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Pooled_Beers_multibeers_5:scan:5650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327003", "EXTRACTSCAN": "5464", "SCANS": "5464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-961ae1defb68d6ad8c10"}, "peaks": [[59.013302, 14.0], [71.0112, 18.0], [71.011803, 55.0], [71.012398, 149.0], [71.012901, 252.0], [71.013496, 316.0], [71.014099, 237.0], [71.014603, 134.0], [71.015198, 40.0], [72.990799, 11.0], [72.991402, 37.0], [72.991997, 68.0], [72.992599, 96.0], [72.993202, 83.0], [72.993797, 51.0], [72.9944, 20.0], [78.957001, 12.0], [78.957703, 27.0], [78.958397, 44.0], [78.959, 46.0], [78.959702, 30.0], [78.960297, 15.0], [89.023201, 20.0], [89.024002, 32.0], [89.024803, 33.0], [89.025597, 21.0], [114.9981, 12.0], [114.999298, 32.0], [115.000397, 113.0], [115.001602, 263.0], [115.0028, 425.0], [115.003899, 472.0], [115.005096, 324.0], [115.006302, 170.0], [115.007401, 49.0], [115.008598, 13.0], [133.005096, 15.0], [133.006607, 20.0], [133.007996, 33.0], [133.009506, 114.0], [133.010895, 377.0], [133.012405, 701.0], [133.013794, 999.0], [133.015305, 875.0], [133.016693, 534.0], [133.018204, 220.0], [133.019699, 61.0], [133.021103, 21.0], [133.022598, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 565.546 Da; putative annotation: N/A; putative formula: C37H67N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.602000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:29748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327004", "EXTRACTSCAN": "5465", "SCANS": "5465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rf-9520020400-22df35b413d93545ea51"}, "peaks": [[55.140099, 25.0], [55.5938, 28.0], [59.014, 823.0], [59.0158, 44.0], [59.711399, 28.0], [63.962002, 22.0], [67.874603, 25.0], [71.014, 369.0], [85.0299, 45.0], [89.024696, 508.0], [92.1464, 22.0], [101.024696, 345.0], [101.028603, 30.0], [113.024803, 191.0], [119.0354, 332.0], [141.017395, 59.0], [143.035797, 32.0], [161.046402, 52.0], [179.057098, 96.0], [241.219299, 45.0], [253.218903, 32.0], [253.254395, 115.0], [255.2341, 116.0], [267.234985, 84.0], [267.271393, 25.0], [269.525909, 25.0], [281.25061, 76.0], [282.281097, 37.0], [299.260498, 48.0], [306.168091, 28.0], [310.315002, 30.0], [362.209106, 27.0], [461.620514, 24.0], [564.536682, 319.0], [582.547302, 198.0], [744.604126, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 87.0225 Da; putative annotation: N/A; putative formula: C5HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:1:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327005", "EXTRACTSCAN": "5466", "SCANS": "5466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ira-3290000000-e23f1db81460e1fda1a9"}, "peaks": [[86.017899, 12.0], [86.060097, 792.0], [88.5718, 11.0], [96.044601, 73.0], [117.0457, 21.0], [122.060303, 590.0], [133.039001, 47.0], [156.056107, 17.0], [158.071503, 12.0], [168.055603, 10.0], [183.067093, 75.0], [208.063293, 26.0], [209.130096, 14.0], [209.915405, 11.0], [210.078293, 999.0], [211.061996, 14.0], [211.086105, 12.0], [227.057205, 14.0], [235.073593, 48.0], [252.052704, 18.0], [253.084503, 309.0], [253.114105, 11.0], [254.068298, 283.0], [254.093002, 15.0], [279.066101, 11.0], [297.073212, 756.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 645.6387 Da; putative annotation: N/A; putative formula: C42H83N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.695000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:10167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327006", "EXTRACTSCAN": "5467", "SCANS": "5467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7900001070-e0c7649815b503e3e5a1"}, "peaks": [[59.012699, 279.0], [71.012703, 192.0], [71.383904, 12.0], [73.028297, 12.0], [85.028397, 15.0], [87.007797, 24.0], [89.023399, 475.0], [95.012802, 13.0], [101.023598, 347.0], [113.023697, 171.0], [119.034302, 233.0], [131.034302, 40.0], [143.034607, 95.0], [149.045197, 36.0], [161.045395, 131.0], [179.055893, 213.0], [381.373505, 35.0], [644.607483, 12.0], [662.646973, 143.0], [824.700317, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid (delta mass: 73.9335 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:6169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327007", "EXTRACTSCAN": "5468", "SCANS": "5468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5100910000-510bbf79eff07a0130ae"}, "peaks": [[45.041, 13.0], [49.244701, 34.0], [57.034801, 18.0], [59.014, 258.0], [71.014198, 85.0], [73.030098, 22.0], [83.014198, 18.0], [85.0298, 37.0], [87.7967, 14.0], [89.0243, 93.0], [95.015099, 17.0], [101.024498, 94.0], [113.024902, 47.0], [119.035698, 51.0], [236.356293, 16.0], [443.193115, 999.0], [444.199493, 39.0], [517.123718, 137.0], [517.243713, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 271.0429 Da; putative annotation: N/A; putative formula: C13H11N3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:5068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327008", "EXTRACTSCAN": "5469", "SCANS": "5469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-1970000000-4bab89bd9f0b645fcb60"}, "peaks": [[61.988499, 56.0], [85.0299, 174.0], [95.014297, 73.0], [101.024902, 17.0], [113.024902, 548.0], [115.004303, 20.0], [131.035706, 55.0], [157.015198, 15.0], [175.025803, 209.0], [180.082901, 33.0], [182.098602, 665.0], [224.073196, 74.0], [226.088806, 31.0], [229.998199, 70.0], [231.001801, 58.0], [270.079102, 999.0], [446.112488, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 149.0503 Da; putative annotation: N/A; putative formula: C7H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0111_1:scan:3967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327009", "EXTRACTSCAN": "5470", "SCANS": "5470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-1980000000-0834ff8f739fae10c1d3"}, "peaks": [[59.012501, 98.0], [71.012497, 46.0], [89.023102, 10.0], [100.039001, 53.0], [101.023201, 19.0], [114.054802, 140.0], [126.054604, 33.0], [129.018005, 28.0], [130.049805, 66.0], [138.054901, 13.0], [147.065201, 13.0], [148.005997, 31.0], [148.042603, 627.0], [156.065506, 62.0], [162.076202, 10.0], [180.086807, 14.0], [190.071106, 11.0], [191.018906, 21.0], [204.087097, 17.0], [214.115997, 14.0], [221.907898, 14.0], [222.041, 11.0], [222.097702, 999.0], [223.101501, 28.0], [241.058807, 11.0], [302.720703, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 689.2657 Da; putative annotation: N/A; putative formula: C30H39N7O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1016.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:8119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327010", "EXTRACTSCAN": "5471", "SCANS": "5471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-1129000000-31d9bfa7277184e73760"}, "peaks": [[52.272598, 23.0], [53.1684, 22.0], [56.970402, 26.0], [59.013199, 27.0], [63.652699, 26.0], [63.819099, 29.0], [64.045601, 26.0], [70.036598, 24.0], [70.177902, 24.0], [70.904099, 25.0], [75.281898, 24.0], [83.049797, 51.0], [89.0242, 31.0], [91.912903, 45.0], [96.974098, 26.0], [98.307297, 30.0], [102.754204, 25.0], [105.634003, 26.0], [109.029404, 30.0], [121.029602, 102.0], [122.229103, 31.0], [137.024506, 39.0], [154.167099, 27.0], [161.024796, 37.0], [183.130005, 28.0], [191.216599, 26.0], [193.0867, 38.0], [204.703094, 28.0], [205.086899, 297.0], [206.090195, 68.0], [218.058304, 38.0], [222.190201, 32.0], [233.081894, 68.0], [250.290894, 34.0], [327.123688, 526.0], [328.127106, 167.0], [340.095215, 217.0], [341.099213, 76.0], [355.1185, 999.0], [355.140686, 37.0], [356.121704, 296.0], [357.123413, 40.0], [477.176086, 109.0], [631.055786, 33.0], [764.940979, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 554.435 Da; putative annotation: N/A; putative formula: C37H54N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.544000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:13171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327011", "EXTRACTSCAN": "5472", "SCANS": "5472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-9672000000-a0bceaad1f4813357620"}, "peaks": [[59.0131, 253.0], [68.727798, 46.0], [69.000504, 43.0], [71.013199, 282.0], [73.028801, 51.0], [74.093399, 42.0], [74.274597, 43.0], [76.597298, 42.0], [83.013397, 179.0], [85.028999, 79.0], [87.008301, 657.0], [87.536201, 49.0], [89.024101, 480.0], [91.912903, 122.0], [95.013496, 55.0], [101.024101, 389.0], [106.603996, 51.0], [111.784401, 49.0], [113.024399, 487.0], [119.034798, 157.0], [129.492294, 52.0], [131.034607, 52.0], [137.689102, 43.0], [143.034805, 153.0], [145.383408, 53.0], [158.7099, 45.0], [161.0457, 99.0], [179.056107, 169.0], [213.468399, 48.0], [216.367996, 47.0], [228.184204, 44.0], [235.497498, 46.0], [275.06839, 44.0], [277.216797, 999.0], [278.220306, 208.0], [291.233002, 271.0], [293.212494, 200.0], [319.228088, 72.0], [323.098206, 218.0], [341.108612, 342.0], [364.927185, 52.0], [432.286011, 45.0], [437.574799, 52.0], [469.612305, 52.0], [514.142578, 52.0], [606.779602, 51.0], [614.167725, 54.0], [662.232483, 56.0], [716.020874, 46.0], [754.970398, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 490.2784 Da; putative annotation: N/A; putative formula: C25H46O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:11540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327012", "EXTRACTSCAN": "5473", "SCANS": "5473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2559000000-ee85ae21d1f22ebb7b88"}, "peaks": [[51.5117, 17.0], [53.9734, 17.0], [58.8283, 19.0], [59.809399, 21.0], [64.262299, 20.0], [67.757202, 23.0], [76.4431, 21.0], [83.049896, 150.0], [85.658096, 22.0], [89.024101, 29.0], [97.661697, 26.0], [98.4748, 23.0], [100.800003, 24.0], [108.248199, 26.0], [109.029602, 78.0], [112.985703, 40.0], [121.029503, 297.0], [125.024002, 29.0], [147.045105, 75.0], [169.014206, 38.0], [179.071396, 76.0], [203.531403, 26.0], [205.086807, 606.0], [206.090195, 63.0], [209.079498, 26.0], [268.748291, 26.0], [327.123901, 999.0], [327.217987, 35.0], [328.127106, 184.0], [405.183197, 27.0], [520.949219, 26.0], [613.905823, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381009-01_C24H30O12_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-4a-hydroxy-7-methyl-5-oxo-, 2-(4-hydroxyphenyl)ethyl ester, (1S,4aR,7aR)- (delta mass: 510.1691 Da; putative annotation: N/A; putative formula: C32H22N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1019.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_RC8_01_8271:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327013", "EXTRACTSCAN": "5474", "SCANS": "5474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0839020000-aca36cd4cc6342003d9b"}, "peaks": [[87.009201, 27.0], [95.050102, 48.0], [111.007896, 22.0], [113.024399, 228.0], [121.028603, 44.0], [121.065002, 29.0], [123.0448, 24.0], [139.003403, 428.0], [139.039795, 74.0], [149.025803, 20.0], [165.055893, 102.0], [179.057205, 22.0], [183.065094, 24.0], [199.062607, 12.0], [207.066406, 127.0], [209.0457, 133.0], [227.055893, 15.0], [233.082108, 214.0], [234.087006, 10.0], [277.070801, 10.0], [329.10321, 14.0], [347.113495, 999.0], [348.118286, 103.0], [389.109009, 40.0], [509.167114, 268.0], [510.169312, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetic acid (delta mass: 187.0634 Da; putative annotation: N/A; putative formula: C11H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_02:scan:3475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327014", "EXTRACTSCAN": "5475", "SCANS": "5475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0902000000-77f133a5fa21829beb82"}, "peaks": [[69.312798, 10.0], [115.919403, 12.0], [128.049301, 44.0], [130.065094, 999.0], [142.064697, 35.0], [144.080994, 21.0], [174.055206, 288.0], [273.140106, 70.0], [317.129303, 55.0], [361.119293, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 704.1326 Da; putative annotation: N/A; putative formula: C28H32N8O6S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "879.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B4:scan:291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327015", "EXTRACTSCAN": "5476", "SCANS": "5476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-4902010000-54d2f1f97c696ec205e5"}, "peaks": [[59.014099, 58.0], [69.034698, 16.0], [71.014297, 45.0], [72.993401, 149.0], [73.0298, 202.0], [83.014603, 14.0], [85.0298, 196.0], [87.001999, 13.0], [87.009003, 621.0], [87.0159, 15.0], [89.024902, 23.0], [95.014297, 31.0], [95.651703, 12.0], [96.960503, 121.0], [99.009102, 31.0], [101.024803, 102.0], [103.004501, 37.0], [103.040497, 65.0], [106.434502, 13.0], [110.976601, 90.0], [113.024902, 355.0], [113.034798, 16.0], [115.004097, 194.0], [129.020294, 43.0], [131.035507, 351.0], [131.047607, 17.0], [133.014496, 25.0], [157.014694, 230.0], [175.010193, 22.0], [175.025497, 999.0], [175.045105, 28.0], [193.036102, 289.0], [217.035004, 12.0], [235.047806, 13.0], [273.027008, 17.0], [291.037811, 41.0], [307.067505, 74.0], [333.046692, 27.0], [351.057587, 526.0], [351.114105, 15.0], [369.068787, 36.0], [393.066498, 19.0], [467.068909, 38.0], [509.082611, 16.0], [527.090576, 299.0], [545.101379, 12.0], [703.124084, 139.0], [715.020813, 13.0], [745.171387, 18.0], [879.15332, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 528.172 Da; putative annotation: N/A; putative formula: C19H33N2O13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_E_NEG:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327016", "EXTRACTSCAN": "5477", "SCANS": "5477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-5933010100-27bf195d43c83fd6bd6e"}, "peaks": [[51.538101, 17.0], [59.014, 406.0], [60.575001, 27.0], [71.014099, 513.0], [73.029602, 120.0], [81.034798, 23.0], [83.014099, 33.0], [85.0298, 132.0], [87.009003, 120.0], [89.024696, 536.0], [95.014503, 36.0], [96.587502, 19.0], [97.0299, 46.0], [99.009499, 27.0], [101.024803, 574.0], [101.033302, 26.0], [113.024803, 519.0], [113.668503, 20.0], [115.041199, 20.0], [119.0355, 314.0], [125.024696, 174.0], [131.0354, 234.0], [141.020203, 26.0], [143.035599, 167.0], [149.046494, 34.0], [155.036407, 26.0], [159.030594, 37.0], [161.045898, 426.0], [167.036499, 19.0], [167.844696, 18.0], [179.0569, 494.0], [203.056702, 29.0], [211.534302, 17.0], [221.046906, 20.0], [221.067398, 969.0], [245.068497, 39.0], [263.078491, 102.0], [305.091492, 41.0], [323.100494, 35.0], [341.110596, 41.0], [365.110687, 58.0], [383.120392, 999.0], [457.690491, 17.0], [485.155701, 31.0], [527.164429, 105.0], [545.1745, 511.0], [689.21637, 70.0], [707.2276, 373.0], [707.37207, 28.0], [869.280273, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 251.9436 Da; putative annotation: N/A; putative formula: C2H6O10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_59_EMR_04_43_KA_Hilic_neg-EMR_04_43_KA:scan:1520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327017", "EXTRACTSCAN": "5478", "SCANS": "5478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0093043000-401f1069f1968c14364e"}, "peaks": [[93.037399, 18.0], [129.011795, 81.0], [146.061905, 30.0], [206.027206, 116.0], [223.053802, 999.0], [232.922501, 189.0], [303.075287, 22.0], [320.10321, 117.0], [364.097809, 348.0], [364.161713, 53.0], [517.796326, 113.0], [532.754089, 86.0], [555.775085, 73.0], [561.805298, 29.0], [597.738281, 76.0], [597.793274, 15.0], [598.031189, 212.0], [615.966919, 62.0], [616.03009, 416.0], [616.265015, 15.0], [616.292908, 15.0], [616.32428, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Gly-Gly (delta mass: 30.0098 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_16:scan:4104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327018", "EXTRACTSCAN": "5479", "SCANS": "5479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-4290000000-7684bb592a8b9d27b067"}, "peaks": [[50.3783, 21.0], [54.475498, 22.0], [56.077801, 20.0], [60.2272, 18.0], [65.005699, 19.0], [65.084602, 19.0], [74.023201, 509.0], [87.054703, 165.0], [105.897598, 23.0], [141.102203, 41.0], [143.118103, 32.0], [169.096603, 260.0], [173.269302, 19.0], [177.902298, 29.0], [200.139099, 408.0], [222.912399, 20.0], [244.129303, 999.0], [274.139709, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 279.9982 Da; putative annotation: N/A; putative formula: C8H9O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_E2:scan:1161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327019", "EXTRACTSCAN": "5480", "SCANS": "5480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0960000000-a810006cd8fd3b6b12ae"}, "peaks": [[57.975399, 45.0], [90.034698, 58.0], [143.024902, 13.0], [150.001694, 144.0], [174.996994, 999.0], [235.000305, 631.0], [278.990112, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 339.0338 Da; putative annotation: N/A; putative formula: C12H9N3O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_94NEG:scan:4245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327020", "EXTRACTSCAN": "5481", "SCANS": "5481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-6930000000-115b8560d673fe29c9d6"}, "peaks": [[55.025902, 29.0], [59.4245, 33.0], [62.197201, 26.0], [71.014099, 89.0], [72.993401, 55.0], [85.030197, 367.0], [87.009399, 31.0], [88.818298, 27.0], [89.024902, 33.0], [90.095802, 30.0], [90.829697, 30.0], [93.228897, 29.0], [95.014297, 129.0], [97.012497, 338.0], [101.025002, 30.0], [103.004097, 44.0], [113.025299, 999.0], [128.981796, 27.0], [133.014801, 39.0], [155.521805, 30.0], [175.026199, 283.0], [193.036896, 298.0], [248.579193, 30.0], [294.021912, 59.0], [294.039001, 688.0], [428.8638, 31.0], [514.061523, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(3,4-Dimethoxyphenyl)-7-hydroxycoumarin (delta mass: 340.0965 Da; putative annotation: N/A; putative formula: C5H8N16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_RA6_01_2968:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327021", "EXTRACTSCAN": "5482", "SCANS": "5482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-11b570f1a06873881be4"}, "peaks": [[118.037697, 26.0], [239.029205, 14.0], [254.052795, 22.0], [267.029602, 30.0], [267.061401, 24.0], [281.039612, 77.0], [282.053589, 193.0], [297.076996, 999.0], [298.079803, 23.0], [587.052673, 24.0], [591.171875, 20.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 554.1871 Da; putative annotation: N/A; putative formula: C34H27N4O2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_BC6_01_3260:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327022", "EXTRACTSCAN": "5483", "SCANS": "5483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0900223000-003779ab801445eb04d6"}, "peaks": [[108.024597, 50.0], [136.016296, 600.0], [137.024506, 60.0], [151.038101, 999.0], [152.046204, 160.0], [152.949493, 16.0], [350.066406, 56.0], [355.065613, 49.0], [356.170105, 36.0], [433.120911, 36.0], [434.105194, 42.0], [449.096008, 47.0], [451.121796, 114.0], [461.1026, 35.0], [466.161194, 19.0], [467.150299, 40.0], [468.159302, 49.0], [478.114014, 45.0], [479.092285, 30.0], [480.124512, 55.0], [495.153687, 103.0], [508.156891, 50.0], [509.174896, 41.0], [523.179688, 112.0], [524.184082, 85.0], [525.186707, 260.0], [542.163391, 36.0], [607.241089, 51.0], [662.231812, 13.0], [676.214722, 24.0], [676.276672, 35.0], [677.243591, 439.0], [677.384399, 52.0], [678.226929, 26.0], [685.330017, 52.0], [686.316711, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327023", "EXTRACTSCAN": "5484", "SCANS": "5484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4900000000-4ab588bb0cd00827c01e"}, "peaks": [[57.033699, 16.0], [59.012901, 222.0], [61.987499, 11.0], [71.0131, 132.0], [72.992401, 235.0], [73.028801, 87.0], [75.008102, 69.0], [79.956703, 13.0], [85.0289, 233.0], [87.0084, 20.0], [89.024002, 123.0], [95.013496, 81.0], [96.959702, 66.0], [99.0084, 35.0], [101.024002, 123.0], [103.003403, 131.0], [113.0243, 596.0], [124.007301, 107.0], [129.019608, 36.0], [131.034805, 137.0], [133.014297, 19.0], [142.065994, 38.0], [157.014297, 44.0], [163.025406, 41.0], [175.025406, 76.0], [175.038803, 11.0], [185.118103, 197.0], [186.056107, 43.0], [192.989502, 17.0], [193.035202, 999.0], [250.112198, 20.0], [252.055405, 15.0], [293.142609, 227.0], [294.14679, 16.0], [297.169403, 11.0], [360.147888, 11.0], [361.185211, 37.0], [361.224487, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 195.0533 Da; putative annotation: N/A; putative formula: C9H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327024", "EXTRACTSCAN": "5485", "SCANS": "5485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1500900000-74e3228c7825fe3f3360"}, "peaks": [[59.283298, 22.0], [60.221802, 22.0], [75.008698, 30.0], [82.474197, 27.0], [85.029404, 49.0], [103.0037, 47.0], [112.1008, 24.0], [113.0243, 365.0], [147.401199, 28.0], [175.024796, 123.0], [181.717102, 28.0], [223.907806, 28.0], [256.172211, 49.0], [341.088501, 50.0], [389.795013, 41.0], [432.203094, 999.0], [443.757812, 27.0], [452.730286, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 360.0829 Da; putative annotation: N/A; putative formula: C12H25O6PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327025", "EXTRACTSCAN": "5486", "SCANS": "5486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2912020000-125b73cbe99f9e742ed9"}, "peaks": [[59.013401, 36.0], [60.577301, 20.0], [71.013802, 74.0], [73.029404, 97.0], [81.034401, 11.0], [83.013802, 32.0], [89.024399, 94.0], [97.029404, 94.0], [101.0243, 318.0], [113.0242, 41.0], [115.040001, 37.0], [119.034798, 59.0], [125.0243, 17.0], [143.034897, 125.0], [161.045502, 999.0], [179.056, 407.0], [221.066406, 148.0], [263.077087, 84.0], [281.087891, 107.0], [323.100494, 10.0], [341.108704, 231.0], [365.109894, 11.0], [383.119507, 340.0], [425.130188, 143.0], [443.140289, 39.0], [503.162811, 36.0], [545.172485, 379.0], [587.184875, 62.0], [701.192078, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 131.0695 Da; putative annotation: N/A; putative formula: C4H9N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327026", "EXTRACTSCAN": "5487", "SCANS": "5487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3i-5910000000-6741a1e9d54fd3c2ced9"}, "peaks": [[52.284401, 12.0], [53.9804, 12.0], [55.370098, 12.0], [59.0135, 126.0], [66.552101, 15.0], [67.187302, 12.0], [69.639297, 14.0], [71.013802, 195.0], [71.9655, 14.0], [73.029404, 191.0], [75.905998, 15.0], [77.7547, 13.0], [83.013702, 60.0], [84.720802, 15.0], [86.216797, 13.0], [87.008904, 31.0], [88.040298, 702.0], [89.0243, 402.0], [92.062202, 17.0], [95.013901, 16.0], [97.029404, 165.0], [101.017502, 24.0], [101.0243, 612.0], [113.024399, 158.0], [115.0401, 45.0], [119.034897, 202.0], [125.024399, 35.0], [130.062103, 780.0], [131.035004, 29.0], [143.034897, 199.0], [149.045395, 32.0], [159.031601, 14.0], [161.035004, 10.0], [161.045502, 999.0], [179.056, 522.0], [221.044907, 23.0], [221.066605, 513.0], [263.076996, 136.0], [281.089111, 46.0], [341.107086, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 407.1694 Da; putative annotation: N/A; putative formula: C19H25N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327027", "EXTRACTSCAN": "5488", "SCANS": "5488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2952000000-96f27598f7443de24d41"}, "peaks": [[54.704899, 12.0], [55.128101, 10.0], [59.0135, 66.0], [60.519798, 12.0], [71.013702, 25.0], [75.008598, 48.0], [82.0299, 25.0], [85.029297, 176.0], [87.008698, 16.0], [92.061897, 30.0], [95.013702, 48.0], [99.008698, 79.0], [103.003601, 54.0], [113.016197, 22.0], [113.024399, 796.0], [113.032402, 25.0], [113.185799, 17.0], [115.003098, 14.0], [117.019096, 40.0], [120.757004, 14.0], [129.019897, 28.0], [157.014099, 28.0], [165.043198, 38.0], [175.024597, 292.0], [180.066406, 292.0], [181.098007, 204.0], [225.056198, 18.0], [225.0616, 14.0], [225.088104, 999.0], [230.013702, 35.0], [356.098785, 402.0], [362.551208, 15.0], [505.588898, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 350.1217 Da; putative annotation: N/A; putative formula: C17H23N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327028", "EXTRACTSCAN": "5489", "SCANS": "5489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-0e23cca0bbfd2be6ce59"}, "peaks": [[57.0438, 15.0], [58.511002, 16.0], [59.474499, 15.0], [68.306503, 17.0], [72.044998, 20.0], [79.957001, 33.0], [80.965103, 43.0], [82.6996, 19.0], [92.062401, 27.0], [92.564201, 18.0], [93.069901, 16.0], [113.024498, 42.0], [116.492401, 18.0], [151.039993, 23.0], [212.002396, 999.0], [212.022995, 37.0], [215.9216, 21.0], [229.991394, 19.0], [308.204407, 19.0], [348.414398, 20.0], [386.09259, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 302.1516 Da; putative annotation: N/A; putative formula: C18H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327029", "EXTRACTSCAN": "5490", "SCANS": "5490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-4904400000-8c9760fe45ec47f32707"}, "peaks": [[53.0215, 35.0], [54.464699, 26.0], [55.3559, 23.0], [59.0135, 74.0], [61.813, 31.0], [70.307999, 34.0], [71.013702, 81.0], [75.0084, 94.0], [75.619598, 25.0], [81.932602, 28.0], [85.029503, 179.0], [87.008797, 50.0], [89.024803, 28.0], [92.064003, 59.0], [95.013802, 58.0], [99.008598, 170.0], [99.169899, 30.0], [103.003601, 85.0], [113.024399, 999.0], [117.019302, 62.0], [124.128799, 29.0], [129.019302, 55.0], [138.656799, 33.0], [157.014404, 50.0], [163.088699, 29.0], [175.024597, 420.0], [186.840195, 28.0], [187.006897, 45.0], [193.035706, 53.0], [194.045807, 49.0], [218.334396, 30.0], [301.074005, 362.0], [301.109406, 105.0], [301.143585, 536.0], [301.198914, 36.0], [459.16571, 43.0], [477.119812, 28.0], [477.177094, 815.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 322.0516 Da; putative annotation: N/A; putative formula: C8H14N6O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327030", "EXTRACTSCAN": "5491", "SCANS": "5491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2906300000-a9cd7520c48cfa2030e8"}, "peaks": [[51.439201, 12.0], [55.2509, 20.0], [59.0135, 36.0], [59.4785, 11.0], [71.013702, 31.0], [72.992996, 14.0], [75.008598, 34.0], [82.2705, 13.0], [85.029404, 96.0], [92.086403, 12.0], [95.013702, 26.0], [99.008797, 42.0], [99.925797, 50.0], [100.934601, 13.0], [103.003601, 42.0], [109.639198, 13.0], [113.024399, 556.0], [115.9207, 109.0], [116.928497, 153.0], [117.019501, 22.0], [142.944504, 19.0], [175.024796, 284.0], [177.648697, 13.0], [193.035599, 110.0], [212.9505, 20.0], [256.939789, 19.0], [274.9505, 74.0], [278.607208, 14.0], [321.045105, 16.0], [321.207214, 999.0], [387.673798, 13.0], [429.214386, 18.0], [497.077301, 43.0], [497.238495, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 276.1141 Da; putative annotation: N/A; putative formula: C13H17N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327031", "EXTRACTSCAN": "5492", "SCANS": "5492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-f75f05d08b0c8b7a4803"}, "peaks": [[71.946098, 19.0], [73.932899, 18.0], [74.829201, 19.0], [79.8703, 18.0], [79.956902, 29.0], [80.964996, 42.0], [81.623802, 18.0], [84.8228, 20.0], [100.686302, 21.0], [129.656204, 21.0], [212.002197, 999.0], [220.762802, 20.0], [349.030914, 24.0], [367.336487, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 280.1671 Da; putative annotation: N/A; putative formula: C16H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327032", "EXTRACTSCAN": "5493", "SCANS": "5493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvi-5940500000-d79b4ba244ed7f29d103"}, "peaks": [[50.578701, 52.0], [59.013401, 84.0], [59.087601, 20.0], [71.013702, 79.0], [71.610703, 20.0], [72.993103, 39.0], [74.620102, 24.0], [75.0084, 64.0], [79.561302, 24.0], [85.029297, 211.0], [87.008499, 67.0], [89.023903, 40.0], [95.013603, 77.0], [96.427399, 24.0], [99.008598, 75.0], [101.024101, 21.0], [103.003502, 57.0], [113.024399, 920.0], [113.030602, 19.0], [115.003502, 46.0], [117.019096, 87.0], [118.9664, 25.0], [129.018906, 35.0], [175.024597, 323.0], [193.035004, 73.0], [229.842407, 24.0], [235.169601, 67.0], [258.977692, 30.0], [261.149597, 61.0], [279.118286, 26.0], [279.124512, 30.0], [279.160187, 588.0], [387.17691, 25.0], [455.097412, 28.0], [455.192902, 999.0], [455.26001, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 492.1974 Da; putative annotation: N/A; putative formula: C18H37O13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327033", "EXTRACTSCAN": "5494", "SCANS": "5494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-2903000000-9091faeaee4c79ba20bd"}, "peaks": [[59.013599, 90.0], [71.013603, 35.0], [72.992996, 13.0], [75.008698, 57.0], [85.029404, 181.0], [87.008499, 20.0], [89.0242, 18.0], [92.059799, 12.0], [92.065201, 27.0], [95.013802, 75.0], [99.008598, 105.0], [103.003601, 75.0], [103.403801, 10.0], [111.008904, 11.0], [113.0243, 999.0], [113.032501, 23.0], [115.003502, 32.0], [117.019096, 58.0], [129.019394, 35.0], [155.334702, 11.0], [157.014206, 27.0], [165.042206, 52.0], [175.008896, 12.0], [175.024506, 342.0], [180.066406, 332.0], [230.012894, 26.0], [356.052704, 18.0], [356.098602, 653.0], [378.080414, 74.0], [471.418213, 11.0], [556.355896, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 521.1261 Da; putative annotation: N/A; putative formula: C18H29N5O7P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "712.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327034", "EXTRACTSCAN": "5495", "SCANS": "5495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9752000000-9707d5cb1ae7b051d8b6"}, "peaks": [[51.687401, 42.0], [54.8354, 42.0], [57.033501, 97.0], [60.648102, 41.0], [61.121101, 47.0], [70.803703, 42.0], [85.028503, 999.0], [86.031799, 155.0], [122.061699, 52.0], [129.018295, 123.0], [147.0289, 178.0], [159.050995, 49.0], [191.019104, 714.0], [192.022797, 104.0], [202.108704, 45.0], [209.029602, 719.0], [210.032501, 175.0], [302.309204, 52.0], [324.648407, 46.0], [355.066895, 147.0], [356.070709, 153.0], [385.973694, 47.0], [471.995087, 48.0], [519.295898, 52.0], [578.053223, 58.0], [712.030518, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 622.2802 Da; putative annotation: N/A; putative formula: C37H42N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "963.389000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327035", "EXTRACTSCAN": "5496", "SCANS": "5496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1109000000-cd4fcd0d299e927819c0"}, "peaks": [[70.459198, 28.0], [70.724701, 28.0], [89.0233, 74.0], [91.753197, 33.0], [98.249199, 30.0], [106.661598, 35.0], [119.033997, 48.0], [147.866699, 26.0], [150.641693, 29.0], [161.044693, 35.0], [179.055405, 87.0], [222.574097, 29.0], [278.6875, 30.0], [303.494293, 43.0], [303.514587, 73.0], [341.108185, 999.0], [387.114685, 165.0], [691.749329, 35.0], [904.635498, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 152.0449 Da; putative annotation: N/A; putative formula: C4H4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_PlasmaSRM1950:scan:4097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327036", "EXTRACTSCAN": "5497", "SCANS": "5497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-405937a9810d3bf78770"}, "peaks": [[79.957001, 41.0], [80.964996, 44.0], [92.061897, 10.0], [212.002304, 999.0], [233.984802, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 430.0902 Da; putative annotation: N/A; putative formula: C14H26N2O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327037", "EXTRACTSCAN": "5498", "SCANS": "5498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0089000000-ec4911d010acbb24403a"}, "peaks": [[134.035904, 15.0], [178.026199, 15.0], [193.049805, 51.0], [209.060104, 11.0], [211.075806, 12.0], [221.059906, 15.0], [223.075806, 12.0], [225.054993, 11.0], [237.055099, 16.0], [239.070999, 71.0], [249.055405, 47.0], [250.063202, 18.0], [265.050903, 12.0], [266.058105, 15.0], [267.066193, 564.0], [281.081787, 35.0], [282.0896, 257.0], [285.077209, 10.0], [297.113098, 184.0], [308.069305, 16.0], [311.056213, 76.0], [323.092407, 21.0], [326.07959, 293.0], [341.102905, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 226.0776 Da; putative annotation: N/A; putative formula: C10H14N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:2095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327038", "EXTRACTSCAN": "5499", "SCANS": "5499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-f96487168677917afdc0"}, "peaks": [[87.008202, 21.0], [107.049301, 20.0], [121.417297, 18.0], [134.036407, 135.0], [135.044205, 999.0], [136.048294, 20.0], [140.454407, 19.0], [147.044098, 70.0], [161.044205, 38.0], [165.054703, 226.0], [173.534805, 123.0], [173.554092, 57.0], [232.119995, 17.0], [247.017197, 20.0], [297.09671, 257.0], [323.932587, 16.0], [327.1073, 46.0], [382.721405, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 94.2121 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:HY1-2-3:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327039", "EXTRACTSCAN": "5500", "SCANS": "5500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l91-7495000000-e007da5c407af22ea836"}, "peaks": [[50.104301, 20.0], [51.646198, 20.0], [55.7262, 21.0], [57.383999, 21.0], [59.158798, 20.0], [61.6605, 24.0], [62.5494, 21.0], [69.694199, 21.0], [72.6017, 22.0], [73.476196, 22.0], [78.9189, 151.0], [78.959198, 842.0], [78.960503, 20.0], [92.928001, 47.0], [94.925201, 56.0], [96.969704, 651.0], [100.570297, 24.0], [102.957001, 682.0], [105.798401, 23.0], [111.020203, 80.0], [112.985603, 123.0], [114.607697, 23.0], [124.311996, 22.0], [132.545807, 23.0], [138.980392, 81.0], [150.979996, 32.0], [178.681503, 22.0], [186.938797, 26.0], [192.990997, 53.0], [199.976593, 23.0], [207.588196, 25.0], [211.001297, 311.0], [211.799805, 71.0], [211.806396, 65.0], [216.004395, 26.0], [255.233597, 811.0], [265.148499, 724.0], [269.561188, 22.0], [277.166107, 26.0], [280.022797, 89.0], [296.213501, 251.0], [297.734009, 23.0], [299.338593, 22.0], [306.462006, 22.0], [323.028809, 999.0], [323.106689, 27.0], [323.168793, 102.0], [323.189301, 47.0], [323.220215, 165.0], [323.259491, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 284.2359 Da; putative annotation: N/A; putative formula: C18H28N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:15265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327040", "EXTRACTSCAN": "5501", "SCANS": "5501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9353010000-f8b59d468a6bfbe89f5f"}, "peaks": [[57.2841, 67.0], [59.013901, 369.0], [61.069302, 58.0], [61.9884, 561.0], [71.013901, 429.0], [73.029503, 86.0], [81.425903, 58.0], [83.013802, 131.0], [83.407402, 59.0], [85.029701, 104.0], [85.347603, 76.0], [87.008797, 627.0], [89.024399, 471.0], [92.336098, 55.0], [92.995598, 71.0], [95.161499, 57.0], [96.5606, 48.0], [101.024498, 210.0], [102.956902, 161.0], [113.0243, 326.0], [119.035103, 137.0], [122.706902, 66.0], [128.010193, 93.0], [144.264496, 63.0], [161.046005, 146.0], [179.056702, 161.0], [255.232697, 999.0], [256.236908, 133.0], [269.248291, 550.0], [297.24411, 266.0], [323.097595, 397.0], [338.581696, 68.0], [341.108795, 658.0], [517.971497, 86.0], [579.335022, 337.0], [579.758972, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 67.0885 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep1:scan:3448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327041", "EXTRACTSCAN": "5502", "SCANS": "5502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-7365d88b99b3d1167724"}, "peaks": [[53.362301, 12.0], [62.964199, 13.0], [66.071899, 13.0], [73.397797, 13.0], [74.603203, 12.0], [102.988297, 13.0], [113.036003, 11.0], [114.292801, 12.0], [152.621704, 16.0], [152.689606, 12.0], [152.702103, 15.0], [169.050095, 14.0], [202.078598, 999.0], [203.082199, 147.0], [207.175003, 18.0], [225.149094, 43.0], [225.186096, 58.0], [251.166, 36.0], [256.636505, 13.0], [269.1026, 25.0], [269.1185, 20.0], [269.137085, 25.0], [269.155609, 26.0], [269.176514, 327.0], [269.213898, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3-[(diethylamino)methyl]-1H-indole-2-carboxylate (delta mass: 17.922 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS146:global_negative_AR02373_3:scan:6719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327042", "EXTRACTSCAN": "5503", "SCANS": "5503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-84ee5172b937d06cbb82"}, "peaks": [[157.150101, 15.0], [159.199203, 61.0], [185.200699, 38.0], [201.080704, 62.0], [203.113007, 46.0], [229.126297, 28.0], [245.151398, 43.0], [247.163101, 77.0], [261.234192, 16.0], [273.163391, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 298.1055 Da; putative annotation: N/A; putative formula: C14H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327043", "EXTRACTSCAN": "5504", "SCANS": "5504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-9530000000-4c38e166652294cac4fa"}, "peaks": [[53.357899, 65.0], [57.033298, 84.0], [57.599602, 55.0], [58.145401, 63.0], [59.012501, 340.0], [69.9701, 59.0], [71.012497, 273.0], [72.991699, 187.0], [75.007401, 176.0], [82.375504, 62.0], [83.430298, 75.0], [85.028099, 828.0], [85.325401, 63.0], [87.007301, 101.0], [89.022903, 120.0], [95.012299, 177.0], [103.002502, 89.0], [111.080498, 75.0], [113.023102, 999.0], [159.781799, 79.0], [191.1073, 200.0], [193.034698, 117.0], [193.610199, 76.0], [209.117798, 83.0], [235.097, 190.0], [253.108398, 381.0], [297.096802, 385.0], [473.134888, 98.0], [473.200104, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 390.2775 Da; putative annotation: N/A; putative formula: C25H42O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:7341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327044", "EXTRACTSCAN": "5505", "SCANS": "5505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9404040000-57dcec8d8b530c41a412"}, "peaks": [[50.136002, 49.0], [51.1506, 60.0], [57.033199, 91.0], [57.570099, 58.0], [59.012402, 229.0], [65.9067, 65.0], [71.012604, 162.0], [72.991302, 104.0], [75.007301, 246.0], [77.544403, 64.0], [85.028099, 571.0], [89.022903, 109.0], [95.012199, 127.0], [99.0075, 111.0], [103.002296, 130.0], [104.991699, 62.0], [112.5672, 66.0], [113.023102, 589.0], [160.176895, 57.0], [175.024094, 93.0], [176.593796, 65.0], [389.269287, 999.0], [451.88559, 79.0], [521.186279, 126.0], [565.299377, 863.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 132.0793 Da; putative annotation: N/A; putative formula: C6H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4a-SA3-CC:scan:3970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327045", "EXTRACTSCAN": "5506", "SCANS": "5506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9710000000-ead81ef093f602f8b73f"}, "peaks": [[50.358299, 174.0], [51.3629, 269.0], [51.903599, 234.0], [55.723, 228.0], [59.012299, 701.0], [63.613499, 204.0], [67.544098, 237.0], [71.012199, 796.0], [89.022903, 999.0], [101.023201, 587.0], [111.007103, 620.0], [113.0233, 474.0], [119.033401, 362.0], [149.081406, 448.0], [152.638397, 223.0], [183.345398, 301.0], [191.019501, 318.0], [248.300095, 260.0], [281.533508, 247.0], [297.193298, 249.0], [310.242706, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:4 (delta mass: 342.119 Da; putative annotation: N/A; putative formula: C14H14N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1108.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-1_Neg_high:scan:7123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327046", "EXTRACTSCAN": "5507", "SCANS": "5507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0039000300-29b8d7967d991106188d"}, "peaks": [[178.281998, 18.0], [178.283295, 28.0], [178.284607, 19.0], [178.291, 19.0], [178.292297, 36.0], [178.293503, 26.0], [196.035202, 22.0], [196.036697, 28.0], [196.038193, 25.0], [259.237091, 28.0], [259.239288, 48.0], [259.241608, 62.0], [259.243805, 47.0], [259.246094, 27.0], [283.252106, 18.0], [283.2547, 54.0], [283.257202, 166.0], [283.259796, 293.0], [283.26239, 394.0], [283.264893, 317.0], [283.267487, 186.0], [283.269989, 62.0], [303.210297, 17.0], [303.213104, 24.0], [303.216003, 27.0], [303.218811, 32.0], [303.221588, 99.0], [303.224487, 343.0], [303.227295, 670.0], [303.230194, 999.0], [303.233002, 934.0], [303.235809, 585.0], [303.238708, 261.0], [303.241486, 70.0], [303.244293, 19.0], [480.291199, 24.0], [480.296906, 55.0], [480.30249, 91.0], [480.308197, 101.0], [480.313812, 69.0], [480.319489, 35.0], [766.500122, 38.0], [766.511475, 146.0], [766.522888, 270.0], [766.534302, 381.0], [766.545715, 326.0], [766.557129, 200.0], [766.568481, 84.0], [766.579895, 28.0], [807.093994, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 225.0009 Da; putative annotation: N/A; putative formula: C9H8NO2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327047", "EXTRACTSCAN": "5508", "SCANS": "5508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090300000-09db66d3efba653c5250"}, "peaks": [[137.972397, 11.0], [173.096207, 12.0], [189.129303, 12.0], [202.068497, 13.0], [202.078598, 999.0], [203.082306, 106.0], [213.944504, 12.0], [239.293106, 10.0], [277.106415, 11.0], [292.907104, 12.0], [295.152496, 12.0], [321.097412, 14.0], [339.109406, 12.0], [365.088898, 18.0], [365.126587, 12.0], [383.096191, 36.0], [383.132202, 15.0], [409.042603, 12.0], [409.077393, 34.0], [427.0495, 33.0], [427.086609, 194.0], [427.123688, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 263.0163 Da; putative annotation: N/A; putative formula: C22HNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327048", "EXTRACTSCAN": "5509", "SCANS": "5509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1090500000-d40d68f91d0d758a2c6c"}, "peaks": [[51.678501, 15.0], [52.286098, 11.0], [55.505199, 11.0], [56.1269, 12.0], [62.190498, 12.0], [72.993103, 14.0], [78.7108, 12.0], [79.803802, 12.0], [82.077202, 13.0], [85.406403, 13.0], [87.009003, 20.0], [96.960297, 31.0], [108.122803, 13.0], [129.4505, 12.0], [146.252197, 11.0], [152.432999, 11.0], [152.739594, 14.0], [160.4048, 13.0], [166.985001, 11.0], [188.489395, 13.0], [202.078796, 999.0], [203.082306, 147.0], [217.743393, 11.0], [252.909805, 12.0], [271.133209, 17.0], [293.289795, 14.0], [333.71759, 13.0], [359.162415, 13.0], [377.127411, 33.0], [397.952515, 12.0], [403.109985, 13.0], [403.144012, 15.0], [421.080109, 22.0], [421.116394, 95.0], [421.157898, 35.0], [445.272614, 15.0], [447.094086, 27.0], [465.066193, 67.0], [465.108307, 318.0], [465.144409, 149.0], [465.204712, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 1.9321 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:20487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327049", "EXTRACTSCAN": "5510", "SCANS": "5510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-7900000000-14fbf5064f613a97a30f"}, "peaks": [[55.017502, 46.0], [57.0331, 39.0], [58.004601, 30.0], [59.012402, 494.0], [60.0158, 55.0], [61.9869, 353.0], [67.305, 31.0], [68.994202, 93.0], [69.033096, 34.0], [71.012398, 799.0], [72.015701, 67.0], [72.333298, 29.0], [72.563103, 31.0], [72.9916, 68.0], [73.028, 277.0], [83.012398, 78.0], [83.023598, 32.0], [85.028099, 118.0], [86.984901, 52.0], [89.023003, 471.0], [90.026703, 35.0], [92.176598, 93.0], [93.713799, 32.0], [95.012497, 53.0], [96.958702, 406.0], [97.028, 40.0], [101.023102, 553.0], [102.026398, 90.0], [112.984299, 902.0], [113.0233, 105.0], [113.987602, 83.0], [114.9888, 32.0], [115.038002, 32.0], [119.0336, 74.0], [123.0075, 100.0], [131.033798, 37.0], [138.963806, 46.0], [150.280106, 35.0], [153.005203, 105.0], [153.921402, 78.0], [155.919098, 46.0], [163.060104, 74.0], [168.311493, 33.0], [181.070908, 999.0], [181.086105, 66.0], [181.917603, 36.0], [182.074203, 201.0], [183.003799, 723.0], [183.041504, 41.0], [183.075195, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00206 PE 40:6 (delta mass: 163.9994 Da; putative annotation: N/A; putative formula: C4H9N2O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "954.539000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:14766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327050", "EXTRACTSCAN": "5511", "SCANS": "5511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003u-1597000500-3178273f1ca45e54288c"}, "peaks": [[76.0159, 12.0], [76.381203, 11.0], [78.769699, 11.0], [78.957497, 144.0], [79.277199, 10.0], [96.968002, 23.0], [110.845596, 13.0], [121.027802, 71.0], [121.1008, 20.0], [121.999496, 14.0], [140.009903, 168.0], [141.015106, 165.0], [142.019104, 12.0], [152.994095, 23.0], [175.148697, 10.0], [177.163101, 21.0], [191.179001, 14.0], [196.035599, 125.0], [229.194794, 75.0], [249.184296, 18.0], [255.233002, 26.0], [283.265503, 999.0], [284.266296, 45.0], [327.23111, 867.0], [328.235901, 44.0], [378.687805, 10.0], [462.296112, 20.0], [480.306305, 101.0], [681.928528, 12.0], [790.533813, 594.0], [791.53717, 61.0], [872.540771, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 581.8536 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "756.878000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:5714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327051", "EXTRACTSCAN": "5512", "SCANS": "5512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-3932002000-61780830d072c5d35fa1"}, "peaks": [[59.012299, 98.0], [66.119202, 37.0], [78.410698, 41.0], [80.773102, 61.0], [81.5177, 45.0], [85.027901, 234.0], [95.0121, 129.0], [99.007301, 73.0], [100.8918, 49.0], [103.001297, 53.0], [104.378403, 45.0], [110.939102, 75.0], [112.936302, 126.0], [113.022697, 999.0], [114.933098, 57.0], [167.330307, 55.0], [175.023102, 373.0], [219.735107, 183.0], [286.971008, 107.0], [288.968414, 272.0], [290.965088, 101.0], [322.947601, 64.0], [324.945587, 243.0], [326.941803, 224.0], [329.04129, 47.0], [552.893982, 51.0], [674.875122, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 327.1165 Da; putative annotation: N/A; putative formula: C11H21NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "654.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:10678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327052", "EXTRACTSCAN": "5513", "SCANS": "5513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3459000000-b761beddcc66d9ea1045"}, "peaks": [[57.033901, 17.0], [59.013199, 26.0], [61.986198, 18.0], [61.987701, 228.0], [71.013298, 16.0], [75.573097, 10.0], [83.049698, 175.0], [89.024002, 14.0], [91.914398, 20.0], [101.0242, 12.0], [101.0606, 48.0], [109.029404, 70.0], [115.076302, 76.0], [121.029404, 251.0], [122.0326, 11.0], [132.141403, 11.0], [145.073502, 11.0], [147.045105, 92.0], [161.735504, 12.0], [169.014099, 19.0], [179.071106, 70.0], [202.1996, 11.0], [205.087006, 692.0], [206.0905, 94.0], [217.086502, 15.0], [244.271103, 11.0], [250.2883, 11.0], [308.370789, 11.0], [313.081085, 12.0], [315.525787, 11.0], [324.640411, 15.0], [327.123993, 999.0], [328.127411, 222.0], [428.041809, 11.0], [449.425812, 11.0], [591.245728, 22.0], [594.117981, 11.0], [634.125488, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 313.1004 Da; putative annotation: N/A; putative formula: C23H11N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "640.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:10268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327053", "EXTRACTSCAN": "5514", "SCANS": "5514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5449100000-90b98dc1ad3772043c97"}, "peaks": [[61.261101, 54.0], [61.987499, 177.0], [62.124901, 54.0], [62.344002, 54.0], [63.4174, 57.0], [68.432503, 53.0], [69.319702, 53.0], [71.0131, 54.0], [71.8927, 63.0], [83.049698, 211.0], [91.911903, 74.0], [91.914299, 111.0], [109.029297, 81.0], [121.029404, 193.0], [135.045105, 135.0], [137.8806, 60.0], [145.029495, 71.0], [147.044998, 94.0], [151.571396, 69.0], [169.014694, 106.0], [176.321793, 66.0], [179.071793, 82.0], [205.087006, 645.0], [261.842987, 66.0], [264.493408, 65.0], [275.019012, 83.0], [300.0271, 188.0], [301.032715, 102.0], [319.092896, 70.0], [327.12381, 999.0], [328.127899, 203.0], [338.454803, 67.0], [355.371704, 92.0], [395.582214, 70.0], [431.371094, 98.0], [452.76239, 71.0], [460.629608, 71.0], [581.399719, 72.0], [609.471924, 77.0], [630.35791, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 312.1059 Da; putative annotation: N/A; putative formula: C14H21N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:9072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327054", "EXTRACTSCAN": "5515", "SCANS": "5515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3539000000-b25df09172833dacc599"}, "peaks": [[54.3022, 43.0], [59.0131, 68.0], [60.646702, 40.0], [71.9468, 46.0], [76.989304, 47.0], [83.049797, 141.0], [85.029198, 86.0], [87.5709, 56.0], [89.024101, 112.0], [94.480797, 52.0], [98.278099, 46.0], [102.169899, 45.0], [104.913803, 47.0], [112.985802, 86.0], [113.024498, 160.0], [121.029404, 172.0], [124.371201, 54.0], [128.009293, 47.0], [140.247604, 59.0], [169.014297, 205.0], [170.652695, 55.0], [170.669693, 51.0], [188.905304, 51.0], [189.092407, 111.0], [205.087006, 374.0], [208.098495, 61.0], [234.632706, 56.0], [295.133698, 147.0], [296.137512, 82.0], [300.999115, 999.0], [311.128906, 814.0], [312.132111, 109.0], [437.519409, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 168.0424 Da; putative annotation: N/A; putative formula: C8H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_26:scan:5833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327055", "EXTRACTSCAN": "5516", "SCANS": "5516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9310000000-b11b9277731b4d443dbe"}, "peaks": [[57.033699, 54.0], [59.012798, 22.0], [70.095398, 14.0], [71.0131, 22.0], [82.729103, 14.0], [83.012703, 19.0], [84.020798, 15.0], [85.012703, 17.0], [85.0224, 37.0], [85.023399, 18.0], [85.028297, 999.0], [85.034401, 19.0], [86.031799, 15.0], [90.103699, 14.0], [96.959, 401.0], [106.989098, 17.0], [111.007599, 36.0], [113.034897, 18.0], [129.018204, 97.0], [147.028702, 183.0], [157.555603, 15.0], [167.034103, 35.0], [178.309799, 14.0], [191.018707, 202.0], [209.029099, 165.0], [239.947403, 18.0], [251.613907, 16.0], [254.985001, 77.0], [261.13031, 16.0], [271.921509, 20.0], [358.953186, 30.0], [359.016296, 19.0], [359.062714, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of agnuside (delta mass: 466.1343 Da; putative annotation: N/A; putative formula: C30H27O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_GA12_01_8313:scan:280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327056", "EXTRACTSCAN": "5517", "SCANS": "5517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0520900000-f79c9409eed44e92f275"}, "peaks": [[73.032204, 11.0], [92.029198, 28.0], [93.036598, 12.0], [101.0242, 23.0], [108.018402, 16.0], [119.032303, 19.0], [121.0271, 40.0], [135.040497, 14.0], [136.016098, 135.0], [137.022995, 318.0], [137.058502, 12.0], [139.037598, 11.0], [147.044693, 11.0], [165.053894, 75.0], [241.084702, 49.0], [281.072906, 24.0], [283.092987, 13.0], [285.075287, 241.0], [286.072113, 19.0], [303.088806, 40.0], [465.139008, 999.0], [466.140991, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 114.0316 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:3415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327057", "EXTRACTSCAN": "5518", "SCANS": "5518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9610000000-f29766f0d06a6da0e513"}, "peaks": [[50.242599, 154.0], [50.951401, 144.0], [55.018799, 165.0], [59.013199, 999.0], [71.013199, 600.0], [71.504601, 168.0], [77.992599, 163.0], [80.693901, 171.0], [83.611397, 167.0], [84.805, 181.0], [89.024101, 858.0], [94.805298, 180.0], [98.565498, 163.0], [101.0243, 506.0], [108.7127, 180.0], [113.024498, 450.0], [119.035004, 537.0], [131.401596, 183.0], [137.773697, 189.0], [151.039902, 386.0], [179.035202, 375.0], [183.303299, 201.0], [223.024597, 421.0], [239.793701, 226.0], [265.093689, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107RZM_SKWD-24-1-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run391:scan:3255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327058", "EXTRACTSCAN": "5519", "SCANS": "5519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9410000000-2a2c706dd7b679d2947f"}, "peaks": [[59.0131, 995.0], [65.788002, 250.0], [71.013298, 479.0], [75.403702, 266.0], [87.0084, 242.0], [89.024101, 999.0], [113.023903, 308.0], [115.976097, 243.0], [119.035004, 294.0], [121.271698, 241.0], [137.301697, 287.0], [149.0457, 261.0], [223.027893, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 343.4811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327059", "EXTRACTSCAN": "5520", "SCANS": "5520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2319000000-77aec211934190bcf520"}, "peaks": [[59.012501, 169.0], [61.987, 28.0], [71.012299, 40.0], [78.957703, 12.0], [84.989502, 19.0], [89.022903, 148.0], [94.923798, 22.0], [97.715103, 28.0], [101.023102, 63.0], [113.0233, 38.0], [115.038902, 44.0], [118.968399, 12.0], [119.0336, 104.0], [121.028099, 76.0], [131.033707, 12.0], [141.015503, 11.0], [143.034195, 30.0], [152.994507, 27.0], [161.045105, 62.0], [171.102005, 29.0], [179.055893, 260.0], [180.058899, 88.0], [213.069504, 13.0], [221.1185, 36.0], [255.2341, 28.0], [279.232513, 12.0], [281.247803, 58.0], [282.252594, 38.0], [283.265594, 103.0], [284.267303, 44.0], [303.232513, 14.0], [341.108704, 953.0], [342.111786, 999.0], [343.113312, 29.0], [594.122192, 72.0], [595.125671, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 1.9921 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327060", "EXTRACTSCAN": "5521", "SCANS": "5521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-ede41b6879a822d3f3b1"}, "peaks": [[183.006699, 35.0], [184.015793, 23.0], [185.0065, 58.0], [243.103806, 20.0], [245.108597, 13.0], [325.186188, 999.0], [327.181213, 583.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 520.4686 Da; putative annotation: N/A; putative formula: C34H66O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E7_NEG:scan:6660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327061", "EXTRACTSCAN": "5522", "SCANS": "5522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ay0-9310021000-02a9d1c9ec743757c05c"}, "peaks": [[57.0331, 24.0], [57.718899, 27.0], [58.0047, 27.0], [59.009499, 41.0], [59.012501, 999.0], [60.0158, 56.0], [71.012497, 538.0], [72.0158, 60.0], [72.991699, 53.0], [77.726997, 26.0], [78.957703, 518.0], [85.028099, 98.0], [87.0075, 23.0], [89.023102, 304.0], [90.026901, 32.0], [96.782204, 48.0], [96.9683, 27.0], [101.023003, 253.0], [102.026398, 24.0], [113.023102, 179.0], [115.937897, 21.0], [119.033401, 239.0], [120.036797, 41.0], [131.032806, 28.0], [143.033096, 34.0], [149.043793, 26.0], [152.994507, 137.0], [161.044296, 26.0], [173.915405, 23.0], [179.054993, 94.0], [197.190598, 51.0], [198.192703, 34.0], [243.194702, 41.0], [268.228699, 24.0], [279.232697, 71.0], [280.236115, 93.0], [281.248108, 140.0], [282.251007, 77.0], [283.258514, 41.0], [389.498108, 21.0], [415.222595, 25.0], [416.228912, 24.0], [417.233612, 85.0], [419.247711, 24.0], [436.253815, 23.0], [518.455688, 47.0], [519.460388, 438.0], [536.465515, 26.0], [537.469727, 209.0], [699.523682, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 549.4751 Da; putative annotation: N/A; putative formula: C34H63NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:7532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327062", "EXTRACTSCAN": "5523", "SCANS": "5523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300020100-1cf97887ec89024c689c"}, "peaks": [[57.033298, 23.0], [58.0047, 34.0], [59.009499, 33.0], [59.012501, 999.0], [59.0149, 13.0], [60.513802, 19.0], [70.6679, 46.0], [71.012497, 529.0], [72.991898, 39.0], [78.957497, 32.0], [85.028297, 115.0], [89.023102, 337.0], [95.012604, 36.0], [101.023102, 251.0], [103.566704, 19.0], [113.023003, 154.0], [115.919296, 68.0], [119.0336, 231.0], [134.314499, 18.0], [143.033707, 39.0], [149.044403, 19.0], [161.044495, 40.0], [179.054703, 65.0], [192.132797, 20.0], [210.972397, 22.0], [211.205704, 67.0], [239.205093, 28.0], [257.210785, 47.0], [310.238403, 38.0], [378.301514, 80.0], [516.976929, 21.0], [530.458313, 50.0], [548.468079, 374.0], [566.481079, 160.0], [728.531189, 389.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 64.4341 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S045:scan:20037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327063", "EXTRACTSCAN": "5524", "SCANS": "5524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0900000000-d0d669f1d57571d7c29f"}, "peaks": [[141.067505, 149.0], [142.075104, 50.0], [167.049103, 109.0], [169.066193, 999.0], [170.073593, 714.0], [185.094498, 414.0], [229.139206, 32.0], [231.060394, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 128.0839 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060082:scan:1489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327064", "EXTRACTSCAN": "5525", "SCANS": "5525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-0920000000-0c975f9bb37664501969"}, "peaks": [[131.088806, 10.0], [131.501495, 11.0], [131.505493, 31.0], [131.510895, 21.0], [131.516693, 27.0], [131.522903, 29.0], [131.529007, 12.0], [131.570206, 11.0], [135.044998, 895.0], [136.048294, 55.0], [147.044998, 75.0], [164.071396, 999.0], [165.075195, 15.0], [191.071198, 712.0], [192.074402, 62.0], [208.097595, 211.0], [209.082001, 11.0], [209.1008, 25.0], [213.058594, 42.0], [230.118301, 163.0], [248.128601, 62.0], [274.108093, 259.0], [274.144104, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 416.1312 Da; putative annotation: N/A; putative formula: C8H16N16O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:10887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327065", "EXTRACTSCAN": "5526", "SCANS": "5526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7749000000-9749184032d1d2ca33a5"}, "peaks": [[60.9645, 50.0], [61.078999, 55.0], [65.254097, 54.0], [67.468597, 54.0], [68.257698, 54.0], [68.263, 59.0], [81.8778, 51.0], [83.049896, 173.0], [83.357002, 54.0], [87.547096, 61.0], [89.023903, 56.0], [91.913399, 183.0], [92.088799, 60.0], [97.437103, 54.0], [100.771797, 64.0], [112.985603, 274.0], [113.090103, 62.0], [115.076103, 85.0], [117.732597, 61.0], [121.029297, 143.0], [136.058105, 62.0], [147.045303, 70.0], [147.408905, 62.0], [158.238907, 61.0], [169.014099, 80.0], [196.555405, 69.0], [205.086807, 601.0], [250.339005, 62.0], [327.123505, 999.0], [328.127808, 207.0], [351.967285, 66.0], [489.689392, 64.0], [655.561584, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dexpanthenol (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B4_541:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327066", "EXTRACTSCAN": "5527", "SCANS": "5527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2190000000-a531a1ac29813f8039aa"}, "peaks": [[55.018101, 12.0], [59.0131, 50.0], [71.049599, 130.0], [72.0448, 62.0], [74.0606, 52.0], [94.980103, 15.0], [99.044899, 28.0], [102.055801, 153.0], [126.092499, 12.0], [129.055893, 15.0], [130.050903, 11.0], [156.103104, 11.0], [188.039001, 19.0], [204.123993, 999.0], [228.069504, 28.0], [246.080307, 164.0], [264.089996, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 140.0392 Da; putative annotation: N/A; putative formula: C7H9OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run113:scan:1590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327067", "EXTRACTSCAN": "5528", "SCANS": "5528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-6926000000-f0f58f2a7a6b01c4deb5"}, "peaks": [[59.013699, 511.0], [70.431396, 18.0], [71.013802, 271.0], [71.050201, 22.0], [75.632004, 18.0], [81.131699, 18.0], [85.029503, 36.0], [89.0214, 36.0], [89.024399, 762.0], [95.086601, 107.0], [99.009003, 20.0], [101.024399, 298.0], [109.371201, 16.0], [113.024498, 255.0], [115.003799, 27.0], [119.035004, 421.0], [119.039902, 19.0], [125.024498, 33.0], [131.035004, 65.0], [139.076508, 484.0], [143.035095, 121.0], [149.045502, 53.0], [159.102493, 20.0], [161.045593, 196.0], [173.494507, 30.0], [173.501999, 33.0], [179.056198, 588.0], [179.550705, 18.0], [193.014404, 24.0], [201.068802, 18.0], [202.078796, 583.0], [202.100998, 55.0], [318.979309, 26.0], [319.046814, 38.0], [319.073914, 24.0], [319.095398, 999.0], [319.139801, 693.0], [319.214294, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 57.9977 Da; putative annotation: N/A; putative formula: C2H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_4a_NEG:scan:3655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327068", "EXTRACTSCAN": "5529", "SCANS": "5529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1109000000-94656f030dc400befdcf"}, "peaks": [[59.013, 43.0], [78.917999, 43.0], [78.958099, 28.0], [79.956497, 32.0], [80.915802, 122.0], [80.964203, 23.0], [81.789597, 15.0], [81.794296, 10.0], [87.007599, 11.0], [96.9589, 19.0], [97.028397, 141.0], [125.023804, 13.0], [129.054993, 15.0], [141.019806, 11.0], [167.034698, 75.0], [183.011307, 69.0], [197.027298, 144.0], [205.158997, 11.0], [216.988998, 11.0], [220.596298, 32.0], [228.987503, 12.0], [240.989304, 28.0], [241.016693, 18.0], [255.069504, 14.0], [260.997711, 37.0], [278.987305, 28.0], [281.004089, 13.0], [281.248291, 20.0], [305.018799, 20.0], [307.227905, 15.0], [316.985199, 16.0], [323.169006, 93.0], [323.258301, 10.0], [325.146912, 11.0], [325.23761, 47.0], [327.070099, 12.0], [327.130188, 25.0], [327.163605, 999.0], [339.163696, 294.0], [344.978394, 27.0], [349.148804, 92.0], [364.98349, 21.0], [367.158691, 250.0], [367.24469, 13.0], [384.713104, 13.0], [384.975189, 40.0], [385.114197, 14.0], [385.167786, 334.0], [385.259796, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 262.084 Da; putative annotation: N/A; putative formula: C14H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_66RM_BESC-847-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run794:scan:2409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327069", "EXTRACTSCAN": "5530", "SCANS": "5530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0400090000-a8d54351f1d651d728a3"}, "peaks": [[109.029602, 23.0], [111.045197, 64.0], [121.029503, 234.0], [123.045197, 46.0], [137.024506, 81.0], [155.035095, 90.0], [202.078796, 35.0], [405.118988, 58.0], [421.114014, 11.0], [527.155212, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 301.0755 Da; putative annotation: N/A; putative formula: C7H15N3O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M2-0803-NEG:scan:2088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327070", "EXTRACTSCAN": "5531", "SCANS": "5531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009001000-43349888c9cbcd2bb8e9"}, "peaks": [[78.961304, 28.0], [96.972099, 11.0], [282.043793, 16.0], [282.059113, 32.0], [300.061005, 999.0], [380.022614, 31.0], [601.124207, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-diphosphate (delta mass: 363.0652 Da; putative annotation: N/A; putative formula: C15H9N9OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:2839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327071", "EXTRACTSCAN": "5532", "SCANS": "5532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000900100-556a705a0f061ceb6acf"}, "peaks": [[134.050507, 16.0], [328.051086, 54.0], [408.020813, 75.0], [426.028503, 999.0], [789.07489, 91.0], [789.118103, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-diphosphate (delta mass: 348.0433 Da; putative annotation: N/A; putative formula: C13H17O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "774.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC4-0803-NEG:scan:3487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327072", "EXTRACTSCAN": "5533", "SCANS": "5533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000900000-0648f28ff2cc6962621b"}, "peaks": [[134.050507, 22.0], [306.060913, 19.0], [328.046906, 55.0], [426.022491, 999.0], [426.062012, 11.0], [774.054321, 70.0], [774.075012, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 358.1103 Da; putative annotation: N/A; putative formula: C11H21N8P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F11_682:scan:150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327073", "EXTRACTSCAN": "5534", "SCANS": "5534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5109000000-c318d77197034e440419"}, "peaks": [[57.0336, 20.0], [59.012901, 154.0], [71.013, 87.0], [75.008003, 183.0], [85.0289, 23.0], [87.008102, 11.0], [89.023804, 73.0], [99.008499, 12.0], [101.023903, 41.0], [111.008499, 11.0], [113.024002, 20.0], [119.034698, 22.0], [129.019196, 53.0], [159.029495, 25.0], [177.040405, 13.0], [357.10379, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 42.0098 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-1-E060_IR002_108:scan:3914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327074", "EXTRACTSCAN": "5535", "SCANS": "5535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-c8e5239ed80ee665f702"}, "peaks": [[58.004299, 26.0], [59.012199, 218.0], [71.012199, 80.0], [72.991402, 54.0], [73.027802, 11.0], [89.022797, 108.0], [99.007202, 16.0], [101.994499, 25.0], [117.017799, 999.0], [207.050598, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 575.4291 Da; putative annotation: N/A; putative formula: C33H57N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.485000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098451_n:scan:2740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327075", "EXTRACTSCAN": "5536", "SCANS": "5536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9601100000-90964ac21d5ff51b1ea2"}, "peaks": [[59.012199, 751.0], [61.737598, 245.0], [70.773201, 224.0], [71.012398, 384.0], [89.022903, 999.0], [95.7696, 237.0], [95.916397, 240.0], [101.022697, 467.0], [112.165802, 255.0], [113.022499, 319.0], [119.033699, 454.0], [179.056, 251.0], [182.233398, 245.0], [198.925598, 258.0], [337.668915, 292.0], [395.086792, 275.0], [438.396606, 496.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 53.0729 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:3332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327076", "EXTRACTSCAN": "5537", "SCANS": "5537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-1452539c5a65582b33d0"}, "peaks": [[54.4048, 12.0], [65.878998, 15.0], [67.427498, 14.0], [77.464897, 12.0], [79.903999, 13.0], [80.791901, 11.0], [83.050102, 15.0], [87.009201, 14.0], [152.445404, 13.0], [155.144104, 23.0], [193.159897, 27.0], [198.907898, 13.0], [202.069107, 12.0], [202.078796, 999.0], [203.082199, 160.0], [211.134293, 50.0], [211.170303, 105.0], [219.845901, 16.0], [235.453796, 14.0], [237.149704, 22.0], [254.986496, 114.0], [255.065399, 21.0], [255.088593, 21.0], [255.104904, 30.0], [255.124207, 121.0], [255.140396, 25.0], [255.160202, 340.0], [255.176102, 32.0], [255.196594, 39.0], [255.233093, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 162.05 Da; putative annotation: N/A; putative formula: C2H6N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_162_EF2-RtExud-NO3-Nfree-w5-12h_2__465:scan:3002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327077", "EXTRACTSCAN": "5538", "SCANS": "5538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0901000000-61380624aa2061286cee"}, "peaks": [[123.044098, 94.0], [143.0103, 17.0], [151.038605, 999.0], [163.016098, 27.0], [169.048996, 561.0], [182.985992, 20.0], [183.021896, 12.0], [186.999405, 23.0], [202.990799, 13.0], [206.985306, 13.0], [207.005402, 30.0], [226.992096, 12.0], [227.011795, 25.0], [247.018097, 17.0], [331.020203, 25.0], [331.100311, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-threonic acid - 40.0 eV (delta mass: 326.1228 Da; putative annotation: N/A; putative formula: C13H18N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327078", "EXTRACTSCAN": "5539", "SCANS": "5539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9400000000-3971d583e5a926413b94"}, "peaks": [[54.613499, 14.0], [59.011101, 15.0], [59.013599, 124.0], [71.013901, 36.0], [72.628502, 17.0], [72.993301, 194.0], [73.4897, 17.0], [75.008904, 999.0], [77.3134, 15.0], [89.024803, 31.0], [96.9608, 32.0], [109.307404, 18.0], [135.031006, 747.0], [136.033905, 24.0], [167.607101, 18.0], [185.883499, 18.0], [222.288498, 18.0], [230.918198, 17.0], [234.041794, 17.0], [337.721588, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 717.5334 Da; putative annotation: N/A; putative formula: C39H79N3O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1434.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC28_MSMS_950_2000:scan:3335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327079", "EXTRACTSCAN": "5540", "SCANS": "5540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0070000900-bf847add560c52347d0d"}, "peaks": [[140.0121, 30.0], [196.037598, 11.0], [253.217194, 47.0], [255.2332, 248.0], [256.237, 20.0], [281.248688, 639.0], [282.252014, 82.0], [283.264099, 16.0], [452.27771, 26.0], [716.524597, 999.0], [717.528015, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 60.102 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_20_EMR_04_22_RS_Hilic_neg-EMR_04_22_RS:scan:1463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327080", "EXTRACTSCAN": "5541", "SCANS": "5541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0319000000-feff516870ac1c1ad881"}, "peaks": [[59.0131, 25.0], [71.015198, 19.0], [89.0242, 72.0], [101.022301, 40.0], [113.022499, 37.0], [114.055801, 13.0], [119.033897, 89.0], [131.0802, 18.0], [143.032104, 12.0], [149.043198, 13.0], [161.044907, 51.0], [173.102707, 18.0], [179.054398, 107.0], [203.000198, 13.0], [221.008301, 12.0], [226.079498, 14.0], [227.087997, 26.0], [227.139603, 99.0], [243.188095, 13.0], [285.19931, 11.0], [329.184692, 28.0], [341.1073, 999.0], [371.199402, 55.0], [383.069397, 27.0], [383.202087, 29.0], [401.110413, 13.0], [401.213287, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 92.0337 Da; putative annotation: N/A; putative formula: H4N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2A:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327081", "EXTRACTSCAN": "5542", "SCANS": "5542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-1900000000-413c43f3f515c8d637e7"}, "peaks": [[65.0392, 15.0], [69.034103, 24.0], [71.013397, 13.0], [72.992798, 227.0], [73.230904, 10.0], [81.034302, 104.0], [91.003502, 73.0], [99.044701, 15.0], [108.021599, 44.0], [109.024902, 12.0], [109.029297, 578.0], [111.0084, 15.0], [127.039803, 759.0], [127.044296, 10.0], [127.045403, 18.0], [171.029602, 999.0], [173.461502, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 506.1939 Da; putative annotation: N/A; putative formula: C24H35N4O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:2668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327082", "EXTRACTSCAN": "5543", "SCANS": "5543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1591000000-596565cf374db31d5328"}, "peaks": [[70.029999, 32.0], [86.062103, 30.0], [87.045898, 99.0], [87.0569, 31.0], [110.125298, 15.0], [115.785698, 18.0], [128.072098, 39.0], [130.033295, 125.0], [142.465195, 17.0], [146.064102, 76.0], [146.082001, 496.0], [147.059601, 27.0], [157.097397, 25.0], [189.162399, 18.0], [217.100998, 27.0], [217.118698, 163.0], [229.170898, 15.0], [244.614807, 21.0], [255.254395, 19.0], [259.112915, 98.0], [277.122803, 999.0], [347.165314, 242.0], [371.769989, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU034251 MK-274|3-[5'-Fluoro-2'-(2,2,3,3,3-pentafluoropropoxy)biphenyl-3-yl]-1H-1,2,4-triazole-5-carboxamide|3-[3-[5-fluoro-2-(2,2,3,3,3-pentafluoropropoxy)phenyl]phenyl]-1H-1,2,4-triazole-5-carboxamide (delta mass: 135.9759 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_503:scan:7504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327083", "EXTRACTSCAN": "5544", "SCANS": "5544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0003900000-38564a16c19ae1231c7a"}, "peaks": [[54.154202, 15.0], [56.701401, 17.0], [69.235001, 18.0], [74.381104, 16.0], [79.9188, 16.0], [99.059303, 18.0], [125.640198, 17.0], [172.124298, 21.0], [266.364288, 20.0], [326.054291, 72.0], [346.06189, 144.0], [366.067291, 137.0], [386.073914, 21.0], [389.066498, 115.0], [409.07431, 250.0], [429.079803, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 313.0755 Da; putative annotation: N/A; putative formula: C21H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_504:scan:8248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327084", "EXTRACTSCAN": "5545", "SCANS": "5545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0790000000-86e54da712d22e8a85d7"}, "peaks": [[62.1717, 11.0], [70.129204, 11.0], [107.050499, 41.0], [121.029602, 173.0], [127.1129, 219.0], [129.129303, 13.0], [134.037399, 544.0], [147.009399, 24.0], [149.025803, 12.0], [205.160004, 64.0], [221.898102, 12.0], [233.155106, 138.0], [277.144714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 60.0238 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:4383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327085", "EXTRACTSCAN": "5546", "SCANS": "5546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-7900000000-f54c64b2df5a0fa87cff"}, "peaks": [[57.034401, 94.0], [59.013599, 554.0], [61.9884, 59.0], [71.013702, 216.0], [72.992996, 46.0], [75.008598, 177.0], [75.625298, 39.0], [75.926102, 41.0], [85.029297, 497.0], [87.008598, 118.0], [88.268501, 36.0], [89.011101, 44.0], [89.0242, 110.0], [95.013603, 117.0], [97.588203, 45.0], [99.008598, 233.0], [102.933502, 203.0], [103.931602, 54.0], [106.1661, 43.0], [109.029701, 46.0], [110.273201, 39.0], [113.0243, 559.0], [115.0037, 65.0], [117.0196, 72.0], [120.899696, 57.0], [129.019196, 51.0], [132.370697, 39.0], [138.032104, 147.0], [146.923203, 125.0], [147.921402, 92.0], [149.937897, 85.0], [153.055801, 999.0], [158.731903, 39.0], [188.986893, 58.0], [246.534897, 39.0], [292.23941, 41.0], [329.232697, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 473.3275 Da; putative annotation: N/A; putative formula: C25H48NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "652.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096818_n:scan:2183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327086", "EXTRACTSCAN": "5547", "SCANS": "5547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9600202000-8837e870b0316038fa96"}, "peaks": [[54.9935, 94.0], [59.012501, 999.0], [63.260502, 108.0], [70.837402, 107.0], [71.012299, 544.0], [89.022903, 966.0], [93.011497, 121.0], [93.033302, 229.0], [101.022797, 576.0], [101.192902, 128.0], [112.984901, 115.0], [113.022903, 362.0], [119.033699, 484.0], [125.095802, 146.0], [126.508698, 128.0], [170.251907, 119.0], [179.055496, 252.0], [298.275787, 249.0], [305.902893, 141.0], [339.202393, 158.0], [418.334808, 295.0], [436.345612, 391.0], [463.618988, 138.0], [481.645905, 138.0], [616.406494, 873.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 242.0167 Da; putative annotation: N/A; putative formula: C10H11O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327087", "EXTRACTSCAN": "5548", "SCANS": "5548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0951000000-feff7a16c74f262da5ef"}, "peaks": [[83.013802, 75.0], [93.034599, 111.0], [119.050301, 31.0], [121.029602, 11.0], [123.045197, 10.0], [124.016602, 57.0], [138.032394, 31.0], [139.040207, 37.0], [147.911499, 12.0], [147.921402, 14.0], [150.032501, 14.0], [152.011597, 117.0], [163.0401, 13.0], [165.019394, 57.0], [166.027206, 436.0], [171.006393, 13.0], [171.045105, 12.0], [177.019394, 15.0], [178.027206, 41.0], [181.050705, 999.0], [181.059296, 15.0], [185.022095, 21.0], [189.055695, 47.0], [193.050705, 187.0], [202.078796, 136.0], [202.095795, 21.0], [202.100693, 16.0], [203.0327, 101.0], [215.034698, 22.0], [221.043198, 96.0], [226.063599, 22.0], [254.058105, 19.0], [265.03299, 15.0], [269.082001, 19.0], [287.09259, 820.0], [287.105713, 12.0], [309.074585, 245.0], [355.080292, 32.0], [377.062012, 101.0], [423.069092, 30.0], [423.108795, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309012 Chlorogenoquinone (Not validated) (delta mass: 354.0939 Da; putative annotation: N/A; putative formula: C21H14N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327088", "EXTRACTSCAN": "5549", "SCANS": "5549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0902000000-88985b4f42fe424b307c"}, "peaks": [[87.007401, 29.0], [93.033302, 103.0], [109.028198, 46.0], [111.043701, 24.0], [133.028305, 214.0], [134.031799, 15.0], [135.044098, 80.0], [137.022995, 16.0], [149.022903, 11.0], [155.033707, 14.0], [161.023499, 18.0], [173.044693, 128.0], [177.018402, 108.0], [179.034302, 44.0], [191.055298, 999.0], [192.058701, 22.0], [215.055405, 122.0], [307.083588, 16.0], [321.040588, 11.0], [339.050201, 12.0], [351.071899, 227.0], [352.075806, 47.0], [353.087494, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 362.1527 Da; putative annotation: N/A; putative formula: C16H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_A2:scan:986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327089", "EXTRACTSCAN": "5550", "SCANS": "5550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9604000000-79dcac1b8d6df3a0a1d1"}, "peaks": [[50.580502, 17.0], [59.0103, 29.0], [59.013199, 497.0], [71.013298, 326.0], [85.029099, 33.0], [87.008499, 28.0], [89.024101, 999.0], [90.558601, 16.0], [101.0242, 315.0], [109.256401, 21.0], [113.024498, 308.0], [119.035004, 342.0], [131.035095, 49.0], [141.592194, 17.0], [143.035294, 96.0], [149.0457, 46.0], [158.757904, 17.0], [161.045898, 84.0], [179.056, 200.0], [311.092102, 130.0], [325.109894, 22.0], [326.115814, 288.0], [341.139099, 484.0], [443.536285, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salidroside (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:1529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327090", "EXTRACTSCAN": "5551", "SCANS": "5551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fya-9830000000-c400c2c6cbe742ee2e72"}, "peaks": [[51.320499, 15.0], [51.487202, 15.0], [58.004601, 39.0], [59.012501, 219.0], [59.072201, 17.0], [65.291199, 19.0], [70.512497, 17.0], [71.012497, 569.0], [72.745399, 18.0], [72.991798, 67.0], [83.012497, 25.0], [85.028099, 74.0], [87.007301, 47.0], [89.023102, 999.0], [90.921898, 25.0], [90.932297, 42.0], [91.9198, 38.0], [91.93, 24.0], [92.927696, 80.0], [94.925201, 38.0], [101.023201, 540.0], [113.023102, 271.0], [119.033997, 420.0], [119.049004, 420.0], [131.0336, 26.0], [136.1409, 20.0], [137.059906, 34.0], [143.033707, 64.0], [146.912399, 20.0], [147.784393, 19.0], [149.044601, 37.0], [149.936295, 25.0], [157.663101, 19.0], [161.0448, 71.0], [179.055695, 159.0], [223.731598, 19.0], [246.594101, 20.0], [250.642502, 21.0], [291.194214, 22.0], [299.113495, 790.0], [311.686188, 19.0], [343.062286, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 205.0663 Da; putative annotation: N/A; putative formula: C11H12NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327091", "EXTRACTSCAN": "5552", "SCANS": "5552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-7e344c6e90d1d093c954"}, "peaks": [[118.029999, 11.0], [119.050102, 17.0], [120.047096, 13.0], [134.062302, 29.0], [144.043594, 44.0], [147.031601, 88.0], [160.0383, 64.0], [161.047699, 17.0], [161.552795, 29.0], [162.055206, 999.0], [188.0336, 85.0], [206.043793, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 430.1348 Da; putative annotation: N/A; putative formula: C27H19N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327092", "EXTRACTSCAN": "5553", "SCANS": "5553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-046799088ed4e936ac1b"}, "peaks": [[109.028, 12.0], [115.054001, 21.0], [116.927299, 18.0], [133.028305, 23.0], [134.036102, 22.0], [135.0439, 21.0], [137.0233, 42.0], [159.044098, 158.0], [161.0233, 72.0], [178.026398, 16.0], [179.034195, 17.0], [193.049805, 999.0], [194.053207, 30.0], [203.034302, 146.0], [235.060501, 56.0], [253.050507, 15.0], [279.029602, 32.0], [311.056396, 13.0], [385.071686, 32.0], [623.120117, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306553 Aloe-emodin (delta mass: 145.9305 Da; putative annotation: N/A; putative formula: C3H-2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_507:scan:7162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327093", "EXTRACTSCAN": "5554", "SCANS": "5554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2692000000-e277e73988675a6f7509"}, "peaks": [[52.796101, 32.0], [62.0159, 32.0], [62.3242, 34.0], [67.838402, 31.0], [68.0476, 38.0], [78.100197, 36.0], [78.105103, 34.0], [91.909798, 49.0], [100.3731, 38.0], [107.014099, 58.0], [109.787003, 37.0], [117.034897, 182.0], [149.024796, 164.0], [151.003998, 205.0], [173.248703, 37.0], [181.066101, 36.0], [225.056396, 52.0], [233.911301, 36.0], [256.518097, 42.0], [269.045685, 999.0], [324.980286, 221.0], [376.011902, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 236.1784 Da; putative annotation: N/A; putative formula: C15H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_61NEG:scan:5897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327094", "EXTRACTSCAN": "5555", "SCANS": "5555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7967600000-e6f8338b0f03cce69e15"}, "peaks": [[54.745499, 25.0], [55.209301, 28.0], [56.461201, 30.0], [58.5257, 28.0], [60.942501, 26.0], [69.7845, 29.0], [71.014099, 69.0], [72.993301, 37.0], [75.009102, 44.0], [77.897598, 27.0], [85.027397, 32.0], [85.029999, 484.0], [87.929398, 29.0], [89.025002, 31.0], [95.014503, 199.0], [99.009399, 127.0], [99.222198, 28.0], [101.025002, 34.0], [103.004204, 41.0], [113.0252, 848.0], [117.020103, 33.0], [122.795502, 25.0], [129.736206, 30.0], [148.774796, 29.0], [148.783401, 45.0], [148.8022, 54.0], [148.811707, 35.0], [148.821503, 28.0], [148.829605, 24.0], [152.996399, 31.0], [163.059097, 27.0], [175.026199, 106.0], [193.037598, 59.0], [235.172394, 999.0], [272.314697, 27.0], [293.215302, 54.0], [311.225311, 207.0], [343.251892, 765.0], [343.274506, 50.0], [365.2341, 141.0], [411.152008, 70.0], [411.188507, 66.0], [411.214386, 53.0], [411.240906, 225.0], [411.279205, 266.0], [411.315704, 157.0], [411.348389, 38.0], [411.388214, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 488.2627 Da; putative annotation: N/A; putative formula: C27H41N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327095", "EXTRACTSCAN": "5556", "SCANS": "5556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9200105000-065128de711428cb79f7"}, "peaks": [[51.215401, 36.0], [56.7967, 36.0], [59.0098, 55.0], [59.012501, 748.0], [61.677799, 37.0], [69.811302, 98.0], [69.815201, 103.0], [71.012398, 378.0], [72.991699, 43.0], [83.6716, 44.0], [85.028198, 54.0], [87.961403, 38.0], [89.023003, 198.0], [96.7789, 59.0], [101.023201, 200.0], [110.974297, 165.0], [113.023003, 89.0], [119.0336, 109.0], [336.718811, 48.0], [357.896301, 47.0], [419.140015, 41.0], [451.205688, 44.0], [461.22699, 39.0], [487.252502, 225.0], [621.624573, 51.0], [667.20752, 57.0], [667.319214, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Leu (delta mass: 173.9602 Da; putative annotation: N/A; putative formula: C9H2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_28_EMR_04_N-4_EV_Hilic_neg-EMR_04_N-4_EV:scan:1605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327096", "EXTRACTSCAN": "5557", "SCANS": "5557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0390000000-b9955a3bc3fd1709de5d"}, "peaks": [[109.0149, 18.0], [113.034203, 70.0], [116.928902, 19.0], [130.086594, 388.0], [141.098999, 10.0], [148.076996, 11.0], [156.102097, 16.0], [166.084305, 31.0], [183.113602, 142.0], [184.097504, 12.0], [185.162994, 57.0], [210.078094, 153.0], [227.102798, 999.0], [229.154404, 139.0], [245.043701, 14.0], [245.088699, 21.0], [245.113297, 734.0], [304.845093, 31.0], [375.162811, 17.0], [419.156708, 40.0], [419.179291, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ASP-PHE (delta mass: 62.9961 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_43NEG:scan:3487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327097", "EXTRACTSCAN": "5558", "SCANS": "5558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2970000000-5e64799ad488c36f9a29"}, "peaks": [[57.2533, 85.0], [63.321301, 68.0], [64.133202, 66.0], [65.877998, 74.0], [73.131699, 70.0], [74.766701, 74.0], [99.042198, 67.0], [100.944099, 78.0], [103.949799, 73.0], [104.057297, 76.0], [113.035896, 122.0], [125.874001, 86.0], [126.0438, 271.0], [147.046097, 156.0], [148.077499, 94.0], [164.072693, 750.0], [173.4758, 210.0], [175.088593, 139.0], [182.085098, 75.0], [200.072998, 164.0], [217.098694, 243.0], [244.0625, 156.0], [261.090088, 999.0], [279.099792, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 132.0424 Da; putative annotation: D-Ribose; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-1-E029_IR002_066:scan:4557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327098", "EXTRACTSCAN": "5559", "SCANS": "5559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ni-9602000000-92bc2a82cb8fb4705ef7"}, "peaks": [[55.0895, 94.0], [59.012199, 985.0], [59.283298, 92.0], [71.012299, 999.0], [73.028, 112.0], [78.557999, 101.0], [85.027802, 226.0], [89.022903, 568.0], [100.612198, 96.0], [101.022903, 600.0], [113.023201, 177.0], [120.848297, 120.0], [149.6147, 101.0], [163.060501, 220.0], [181.070908, 720.0], [189.929794, 108.0], [260.954987, 124.0], [313.113312, 805.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 444.2381 Da; putative annotation: .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-; putative formula: C22H36O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327099", "EXTRACTSCAN": "5560", "SCANS": "5560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-9600020000-734b62cd243a45064026"}, "peaks": [[59.0126, 458.0], [66.8013, 96.0], [67.838303, 504.0], [67.842102, 183.0], [71.012497, 447.0], [81.902199, 94.0], [84.054901, 103.0], [87.007698, 130.0], [89.0233, 846.0], [94.446198, 100.0], [97.0056, 126.0], [101.023102, 394.0], [112.984703, 105.0], [113.023201, 338.0], [116.697701, 86.0], [119.034103, 327.0], [143.034302, 143.0], [161.044998, 166.0], [175.039703, 173.0], [179.055603, 276.0], [193.050003, 168.0], [194.052902, 104.0], [196.247101, 105.0], [257.140808, 153.0], [283.483002, 93.0], [452.438812, 111.0], [577.288879, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MW5143500 - 40.0 eV (delta mass: 43.9902 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_14_Top10_posneg:scan:1907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327100", "EXTRACTSCAN": "5561", "SCANS": "5561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-1900000000-e058be79a2bc9174e62e"}, "peaks": [[59.012699, 59.0], [59.012901, 177.0], [59.0131, 341.0], [59.013302, 507.0], [59.013599, 469.0], [59.013802, 285.0], [59.014, 115.0], [93.034401, 46.0], [109.028099, 87.0], [109.028603, 206.0], [109.029198, 335.0], [109.029701, 378.0], [109.030197, 261.0], [109.0308, 137.0], [109.0653, 48.0], [109.065804, 58.0], [109.066299, 50.0], [119.0495, 59.0], [119.050102, 116.0], [119.050697, 102.0], [119.0513, 49.0], [121.028198, 111.0], [121.028801, 206.0], [121.029503, 287.0], [121.030098, 243.0], [121.030701, 146.0], [121.031403, 58.0], [135.043304, 56.0], [135.044006, 130.0], [135.0448, 208.0], [135.045502, 213.0], [135.046295, 138.0], [135.046997, 66.0], [137.058502, 91.0], [137.059296, 292.0], [137.059998, 527.0], [137.060806, 729.0], [137.0616, 615.0], [137.062302, 368.0], [137.063095, 140.0], [181.047104, 93.0], [181.048203, 340.0], [181.049393, 670.0], [181.050598, 999.0], [181.051697, 925.0], [181.052902, 575.0], [181.054001, 253.0], [181.055206, 68.0], [181.058701, 61.0], [224.916397, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 256.1241 Da; putative annotation: N/A; putative formula: C14H17N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327101", "EXTRACTSCAN": "5562", "SCANS": "5562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5920100000-a594a17a437ec96b3a9d"}, "peaks": [[59.013599, 109.0], [59.228199, 69.0], [61.444901, 74.0], [72.992798, 76.0], [75.0084, 96.0], [78.0327, 93.0], [85.029404, 202.0], [91.793999, 88.0], [92.064903, 133.0], [95.013901, 108.0], [99.008102, 95.0], [113.017197, 106.0], [113.024399, 999.0], [118.8853, 83.0], [148.156799, 71.0], [175.024796, 305.0], [187.007202, 195.0], [193.035797, 216.0], [255.067398, 150.0], [255.159393, 452.0], [305.590515, 95.0], [312.355194, 102.0], [431.058197, 113.0], [431.1922, 86.0], [431.227997, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of uridine (delta mass: 474.3716 Da; putative annotation: N/A; putative formula: C23H50N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.434000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:2335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327102", "EXTRACTSCAN": "5563", "SCANS": "5563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-4d43720ec1898a1302a4"}, "peaks": [[61.987, 21.0], [110.023399, 73.0], [111.0187, 78.0], [140.034393, 16.0], [152.034607, 27.0], [153.029007, 16.0], [200.055801, 112.0], [243.061996, 999.0], [539.383972, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 280.0944 Da; putative annotation: N/A; putative formula: C14H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:11167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327103", "EXTRACTSCAN": "5564", "SCANS": "5564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5649000000-92e9c12b135740f67889"}, "peaks": [[50.2999, 18.0], [53.287701, 19.0], [63.957199, 25.0], [66.522301, 20.0], [71.013199, 49.0], [77.635201, 21.0], [78.958504, 25.0], [82.8955, 24.0], [83.047401, 40.0], [83.049698, 381.0], [85.753799, 22.0], [89.023903, 37.0], [93.034302, 80.0], [94.796097, 23.0], [96.000099, 21.0], [97.667503, 25.0], [105.700401, 22.0], [109.029297, 58.0], [112.985497, 52.0], [121.029297, 432.0], [121.066002, 32.0], [135.081406, 68.0], [147.045303, 74.0], [149.172897, 26.0], [160.923004, 27.0], [161.024597, 31.0], [161.060898, 42.0], [169.014297, 35.0], [174.955994, 33.0], [189.091995, 176.0], [204.159698, 26.0], [205.086899, 538.0], [205.095901, 36.0], [206.090607, 81.0], [249.149796, 41.0], [253.239502, 26.0], [274.417908, 25.0], [285.03949, 27.0], [300.027893, 39.0], [305.176605, 25.0], [306.157288, 27.0], [311.113892, 18.0], [311.128906, 999.0], [311.147186, 43.0], [312.131805, 207.0], [327.123505, 54.0], [331.305695, 30.0], [364.839813, 27.0], [589.061584, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 90.0302 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:1588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327104", "EXTRACTSCAN": "5565", "SCANS": "5565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8293000000-aa2477257a1f9b90a08e"}, "peaks": [[78.959503, 201.0], [89.023598, 26.0], [96.969398, 999.0], [101.025597, 102.0], [101.456001, 19.0], [131.035599, 42.0], [138.980103, 82.0], [199.005402, 78.0], [230.852798, 28.0], [232.854095, 626.0], [250.860001, 44.0], [259.014008, 15.0], [259.024414, 237.0], [277.04129, 15.0], [289.033203, 63.0], [294.790314, 48.0], [294.809387, 253.0], [312.812195, 114.0], [330.829193, 34.0], [349.050507, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 181.0224 Da; putative annotation: N/A; putative formula: C4H7NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327105", "EXTRACTSCAN": "5566", "SCANS": "5566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0195000000-1ebe7e833a2717347d03"}, "peaks": [[52.9687, 13.0], [69.320297, 12.0], [72.993103, 19.0], [91.825897, 15.0], [92.209999, 13.0], [110.457603, 14.0], [111.045197, 12.0], [121.272301, 12.0], [150.636002, 13.0], [152.598007, 14.0], [159.802795, 11.0], [163.112503, 12.0], [167.220901, 12.0], [169.155807, 11.0], [189.091797, 30.0], [202.078705, 999.0], [203.082199, 140.0], [251.091995, 17.0], [251.127899, 20.0], [277.106415, 14.0], [295.118988, 18.0], [321.097412, 27.0], [339.071899, 30.0], [339.109406, 47.0], [365.051208, 20.0], [365.088898, 38.0], [372.532196, 13.0], [383.060211, 118.0], [383.100708, 355.0], [383.136688, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 236.0533 Da; putative annotation: N/A; putative formula: C8H12O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327106", "EXTRACTSCAN": "5567", "SCANS": "5567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7961000000-7b816f7609e16148eea4"}, "peaks": [[59.013, 74.0], [71.012901, 54.0], [72.992401, 26.0], [75.007797, 47.0], [78.958099, 37.0], [85.028503, 75.0], [87.007797, 62.0], [88.039597, 88.0], [89.016899, 26.0], [89.023399, 999.0], [89.0429, 31.0], [92.927101, 28.0], [96.968597, 29.0], [101.023804, 35.0], [103.003098, 31.0], [105.018501, 40.0], [111.007797, 24.0], [112.984802, 82.0], [113.023499, 313.0], [131.034302, 63.0], [145.013199, 42.0], [145.061096, 89.0], [145.097504, 60.0], [156.998398, 280.0], [157.011505, 330.0], [161.063202, 27.0], [168.998993, 23.0], [172.994003, 25.0], [175.024506, 30.0], [195.050507, 248.0], [199.009598, 70.0], [212.939102, 24.0], [214.957199, 30.0], [220.991592, 310.0], [223.008499, 29.0], [232.951508, 40.0], [235.006805, 56.0], [235.045502, 179.0], [251.077499, 357.0], [260.992706, 46.0], [263.002502, 35.0], [267.071503, 125.0], [278.943115, 44.0], [279.004913, 52.0], [279.048187, 59.0], [307.068604, 34.0], [324.963501, 25.0], [325.004913, 77.0], [325.082489, 65.0], [325.120209, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 448.2103 Da; putative annotation: N/A; putative formula: C17H32N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:10872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327107", "EXTRACTSCAN": "5568", "SCANS": "5568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2339200000-ea55c0324d63c140aa23"}, "peaks": [[59.012901, 17.0], [83.049599, 298.0], [84.053001, 11.0], [89.023804, 16.0], [93.034103, 60.0], [109.029297, 41.0], [121.029297, 300.0], [122.0326, 14.0], [189.091904, 93.0], [190.095398, 17.0], [205.0867, 513.0], [206.090103, 57.0], [297.148895, 16.0], [311.128693, 999.0], [312.132111, 195.0], [315.159912, 113.0], [316.163391, 19.0], [447.201996, 334.0], [448.205414, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 362.1941 Da; putative annotation: N/A; putative formula: C17H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:11300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327108", "EXTRACTSCAN": "5569", "SCANS": "5569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2589000000-4bd7bcca38ca628dcf3d"}, "peaks": [[53.345798, 41.0], [71.6436, 49.0], [83.050003, 234.0], [109.029602, 87.0], [112.985703, 96.0], [114.270599, 44.0], [121.0298, 181.0], [127.281898, 41.0], [147.045197, 81.0], [157.733597, 49.0], [169.014297, 123.0], [179.071304, 81.0], [183.242798, 46.0], [203.256897, 44.0], [205.086807, 830.0], [206.090393, 120.0], [240.805893, 45.0], [286.839996, 47.0], [288.752197, 49.0], [291.903015, 51.0], [327.123596, 999.0], [327.140991, 83.0], [328.127014, 246.0], [446.759308, 55.0], [499.364105, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maesopsin (delta mass: 176.0322 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327109", "EXTRACTSCAN": "5570", "SCANS": "5570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-0390000000-9a416e32f02ca68c1ef5"}, "peaks": [[59.013199, 25.0], [71.013496, 22.0], [83.013603, 23.0], [85.029099, 40.0], [113.024597, 87.0], [125.024498, 468.0], [151.003906, 35.0], [152.011795, 31.0], [167.035202, 35.0], [173.060898, 26.0], [175.025208, 11.0], [177.056305, 26.0], [178.998795, 67.0], [180.006699, 26.0], [199.077301, 34.0], [201.055496, 75.0], [203.035507, 23.0], [215.072403, 67.0], [243.066498, 153.0], [244.069702, 11.0], [259.061096, 952.0], [260.064514, 44.0], [269.045288, 116.0], [287.056305, 999.0], [288.058807, 61.0], [301.072815, 47.0], [329.0672, 101.0], [359.078003, 13.0], [360.072601, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 240.0632 Da; putative annotation: N/A; putative formula: C11H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327110", "EXTRACTSCAN": "5571", "SCANS": "5571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-f00151b41123e38d5e0e"}, "peaks": [[55.017601, 18.0], [57.033199, 11.0], [59.012501, 325.0], [67.017502, 22.0], [68.993401, 15.0], [68.996803, 197.0], [69.033203, 17.0], [71.012497, 268.0], [71.161598, 16.0], [73.028, 33.0], [83.012497, 18.0], [85.028099, 59.0], [89.023003, 81.0], [93.033203, 28.0], [95.048798, 46.0], [99.007202, 15.0], [101.023102, 289.0], [109.027802, 14.0], [109.0644, 130.0], [111.043701, 28.0], [113.022598, 24.0], [121.027802, 29.0], [131.033096, 11.0], [137.022797, 14.0], [137.059402, 191.0], [153.054001, 29.0], [163.059692, 62.0], [165.017502, 19.0], [181.049805, 105.0], [181.070496, 999.0], [181.083298, 14.0], [195.065308, 107.0], [213.076401, 45.0], [239.055893, 84.0], [257.065887, 28.0], [345.119202, 15.0], [377.145905, 34.0], [389.110413, 64.0], [421.13501, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Myricanol (delta mass: 728.3005 Da; putative annotation: N/A; putative formula: C33H48N2O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1085.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_RA12_01_8361:scan:374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327111", "EXTRACTSCAN": "5572", "SCANS": "5572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-3c709eeb655806c5ded5"}, "peaks": [[299.129303, 17.0], [327.12439, 164.0], [342.148193, 110.0], [355.157806, 14.0], [357.172089, 999.0], [358.175415, 116.0], [565.232422, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_B5:scan:3148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327112", "EXTRACTSCAN": "5573", "SCANS": "5573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9300000000-5392cb8c986827609f31"}, "peaks": [[59.013199, 999.0], [63.282902, 157.0], [69.373001, 153.0], [71.013397, 791.0], [85.015503, 165.0], [89.024002, 947.0], [109.566498, 197.0], [113.024498, 246.0], [119.0345, 217.0], [159.975998, 201.0], [175.106796, 202.0], [179.057205, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 493.4883 Da; putative annotation: N/A; putative formula: C32H63NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "672.544000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327113", "EXTRACTSCAN": "5574", "SCANS": "5574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zn9-5900001000-ce0816a691871cb2f446"}, "peaks": [[52.376999, 27.0], [59.014, 678.0], [59.0158, 51.0], [69.436203, 28.0], [71.014, 344.0], [72.405403, 24.0], [72.768204, 28.0], [73.989799, 27.0], [78.704803, 25.0], [79.957603, 51.0], [89.024597, 407.0], [89.5411, 27.0], [97.465599, 27.0], [100.933899, 999.0], [101.024696, 309.0], [101.028397, 28.0], [113.024696, 117.0], [115.921097, 52.0], [119.035301, 169.0], [127.001503, 58.0], [130.944504, 785.0], [141.017502, 173.0], [143.035202, 54.0], [161.045807, 40.0], [179.057007, 74.0], [226.630295, 32.0], [229.819107, 25.0], [252.234894, 63.0], [510.489685, 240.0], [672.539673, 464.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 575.5653 Da; putative annotation: N/A; putative formula: C38H73NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.621000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327114", "EXTRACTSCAN": "5575", "SCANS": "5575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-7904010600-53835f970dbe07c9452c"}, "peaks": [[59.012699, 337.0], [70.903503, 15.0], [71.012703, 212.0], [73.028397, 12.0], [85.028603, 12.0], [87.007698, 28.0], [89.023399, 532.0], [95.012802, 11.0], [101.023598, 366.0], [113.023697, 182.0], [119.034302, 249.0], [125.024002, 12.0], [131.034393, 42.0], [143.034698, 107.0], [149.045395, 31.0], [161.045395, 142.0], [179.056, 203.0], [305.247986, 170.0], [306.251404, 193.0], [307.256714, 110.0], [308.267303, 26.0], [309.278198, 33.0], [311.295197, 41.0], [333.27951, 83.0], [334.282715, 48.0], [335.286285, 29.0], [464.319, 10.0], [465.317108, 16.0], [466.323303, 13.0], [592.567871, 156.0], [754.624817, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 152.0682 Da; putative annotation: N/A; putative formula: C2H4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G11_650:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327115", "EXTRACTSCAN": "5576", "SCANS": "5576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-2900000000-6bae08230e6ba41439bb"}, "peaks": [[57.585201, 68.0], [59.0131, 116.0], [63.9874, 61.0], [71.013199, 107.0], [77.492798, 81.0], [82.746201, 74.0], [86.1968, 75.0], [89.023903, 99.0], [99.925499, 82.0], [101.024101, 127.0], [107.742302, 78.0], [116.928299, 999.0], [118.923897, 189.0], [124.610397, 75.0], [181.071701, 969.0], [233.946793, 84.0], [256.633301, 81.0], [270.036011, 90.0], [311.626801, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 217.0053 Da; putative annotation: N/A; putative formula: C8H11NS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_62NEG:scan:4826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327116", "EXTRACTSCAN": "5577", "SCANS": "5577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0091000000-e4a97e9b2f3edf309880"}, "peaks": [[147.003494, 13.0], [195.004898, 13.0], [215.011505, 999.0], [294.969208, 53.0], [352.060486, 117.0], [432.018097, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 391.8379 Da; putative annotation: N/A; putative formula: C5H-1O15P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.894000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327117", "EXTRACTSCAN": "5578", "SCANS": "5578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi9-6930010000-4320876a96db93344cac"}, "peaks": [[58.989799, 21.0], [59.013802, 416.0], [59.015499, 20.0], [71.014, 340.0], [73.029602, 50.0], [87.009003, 171.0], [88.980202, 31.0], [89.024597, 846.0], [89.067802, 25.0], [91.939301, 18.0], [95.014099, 21.0], [97.029404, 18.0], [101.024597, 389.0], [101.028099, 27.0], [112.985802, 241.0], [113.024597, 253.0], [119.035202, 183.0], [125.024498, 35.0], [127.001404, 28.0], [128.045303, 18.0], [131.035202, 61.0], [139.001602, 20.0], [143.035202, 143.0], [149.045807, 35.0], [153.016998, 88.0], [156.030197, 17.0], [161.045898, 177.0], [162.968399, 57.0], [165.017105, 50.0], [178.929703, 25.0], [179.056503, 999.0], [179.065506, 38.0], [179.179901, 22.0], [179.187607, 20.0], [214.808807, 126.0], [221.067001, 479.0], [243.048798, 261.0], [252.936996, 69.0], [263.078796, 20.0], [273.059601, 47.0], [281.088196, 26.0], [298.94339, 23.0], [303.071014, 25.0], [304.120605, 35.0], [320.92511, 46.0], [323.100006, 36.0], [341.109802, 34.0], [503.121796, 30.0], [503.162415, 472.0], [525.142578, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 370.7851 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.841000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327118", "EXTRACTSCAN": "5579", "SCANS": "5579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umr-7920020000-3e5696865ea43807746b"}, "peaks": [[50.387501, 18.0], [51.279301, 18.0], [59.0121, 35.0], [59.013802, 459.0], [60.017101, 64.0], [71.014, 342.0], [72.017303, 54.0], [73.029503, 37.0], [78.721001, 20.0], [79.577202, 21.0], [80.167603, 17.0], [83.387497, 19.0], [85.029503, 26.0], [87.008904, 155.0], [88.012299, 36.0], [88.979698, 18.0], [89.024597, 999.0], [89.0681, 21.0], [90.027901, 156.0], [101.024498, 440.0], [101.028198, 32.0], [102.027901, 95.0], [103.760101, 20.0], [112.216301, 24.0], [112.985802, 43.0], [113.024597, 236.0], [114.028, 65.0], [119.035202, 167.0], [120.038498, 56.0], [125.024597, 25.0], [131.035202, 76.0], [143.035294, 111.0], [144.038895, 44.0], [149.045807, 63.0], [161.045898, 174.0], [162.049393, 77.0], [179.056396, 835.0], [180.059906, 287.0], [188.891205, 21.0], [221.067001, 355.0], [222.070496, 232.0], [250.036194, 19.0], [250.067703, 19.0], [274.623291, 21.0], [282.091614, 25.0], [324.101196, 22.0], [341.109009, 25.0], [342.114014, 31.0], [503.160797, 44.0], [504.165497, 616.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 158.0574 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run72:scan:2308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327119", "EXTRACTSCAN": "5580", "SCANS": "5580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0600090000-f1c3716f076fe96796fb"}, "peaks": [[83.050102, 43.0], [109.029404, 29.0], [111.045097, 52.0], [121.029404, 354.0], [123.045097, 63.0], [137.024399, 89.0], [155.035004, 150.0], [202.078796, 19.0], [405.119293, 74.0], [421.114105, 13.0], [527.155518, 999.0], [527.194092, 10.0], [573.161377, 37.0], [639.208496, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 97.8827 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:1336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327120", "EXTRACTSCAN": "5581", "SCANS": "5581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9205000000-71623a6618de6d341a9f"}, "peaks": [[59.017399, 25.0], [87.0084, 752.0], [96.960197, 733.0], [98.059898, 118.0], [119.0383, 55.0], [126.056, 37.0], [170.046204, 431.0], [210.031906, 58.0], [220.078506, 48.0], [290.082489, 37.0], [290.096191, 37.0], [308.099213, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 171.0017 Da; putative annotation: N/A; putative formula: C5H6N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:2112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327121", "EXTRACTSCAN": "5582", "SCANS": "5582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01sj-2090000000-96f45c6c707596fb4f8e"}, "peaks": [[78.958099, 306.0], [96.960297, 131.0], [96.970901, 752.0], [138.980392, 125.0], [211.001495, 459.0], [212.007202, 424.0], [229.013504, 999.0], [230.007797, 802.0], [230.020004, 886.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327122", "EXTRACTSCAN": "5583", "SCANS": "5583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-60379b9fe6150c7ecf00"}, "peaks": [[65.039597, 16.0], [69.0345, 16.0], [71.013802, 12.0], [81.0345, 69.0], [99.045197, 14.0], [108.021698, 46.0], [109.029503, 454.0], [127.0401, 665.0], [127.048599, 14.0], [159.029907, 11.0], [171.029999, 999.0], [171.037903, 15.0], [171.043304, 16.0], [202.078796, 103.0], [202.0961, 19.0], [202.100601, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 42.009 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:8112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327123", "EXTRACTSCAN": "5584", "SCANS": "5584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9720000000-dca43a4773174ee53481"}, "peaks": [[55.018501, 77.0], [57.034199, 60.0], [58.005699, 60.0], [59.013599, 748.0], [59.017101, 22.0], [60.575699, 18.0], [67.938004, 15.0], [69.034302, 32.0], [71.009102, 21.0], [71.013702, 880.0], [71.017502, 18.0], [72.993103, 133.0], [73.029404, 168.0], [75.008698, 17.0], [76.118301, 16.0], [81.034203, 33.0], [83.013603, 255.0], [85.029297, 287.0], [87.0084, 162.0], [89.0242, 557.0], [89.030502, 23.0], [95.013603, 110.0], [97.029404, 110.0], [99.008797, 70.0], [101.0242, 640.0], [111.0084, 24.0], [113.015701, 27.0], [113.0242, 422.0], [115.039902, 28.0], [119.025299, 22.0], [119.034698, 284.0], [125.023903, 65.0], [131.034698, 71.0], [143.034607, 214.0], [149.044998, 35.0], [155.034103, 20.0], [159.029999, 20.0], [161.045303, 554.0], [179.037704, 26.0], [179.055801, 593.0], [203.056, 26.0], [221.066406, 999.0], [221.086197, 17.0], [263.076996, 150.0], [281.087799, 44.0], [317.088196, 74.0], [365.108612, 115.0], [383.119202, 54.0], [466.0271, 15.0], [545.171021, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 42.8966 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:10374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327124", "EXTRACTSCAN": "5585", "SCANS": "5585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-4967000000-ea8022a770d2cb47b98c"}, "peaks": [[54.075802, 71.0], [55.277901, 54.0], [60.174, 54.0], [61.490002, 59.0], [62.7192, 55.0], [64.016998, 60.0], [64.677803, 56.0], [67.462601, 55.0], [80.300201, 70.0], [83.049896, 698.0], [89.024101, 99.0], [90.739197, 74.0], [91.913902, 131.0], [94.095299, 62.0], [107.397102, 63.0], [109.029297, 201.0], [121.029602, 832.0], [135.045303, 118.0], [145.029602, 103.0], [146.037201, 139.0], [147.044907, 88.0], [147.621307, 74.0], [151.003693, 96.0], [161.061005, 289.0], [163.040497, 105.0], [165.019302, 142.0], [166.0271, 507.0], [175.0401, 80.0], [176.048004, 92.0], [187.076294, 195.0], [203.071396, 749.0], [205.086899, 819.0], [231.067398, 76.0], [249.041, 82.0], [250.064407, 79.0], [251.696396, 81.0], [276.350494, 74.0], [299.00769, 239.0], [300.015411, 210.0], [300.999512, 173.0], [309.999298, 105.0], [325.108398, 999.0], [326.110687, 107.0], [327.122986, 316.0], [368.398285, 68.0], [369.027191, 80.0], [370.020294, 688.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-monophosphate CollisionEnergy:102040 (delta mass: 119.956 Da; putative annotation: N/A; putative formula: N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:1132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327125", "EXTRACTSCAN": "5586", "SCANS": "5586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9416000000-58aa20f93ab935bdecdb"}, "peaks": [[59.012199, 21.0], [67.410301, 17.0], [71.760498, 20.0], [78.957497, 805.0], [96.958504, 63.0], [96.968002, 494.0], [111.018402, 35.0], [124.0056, 186.0], [128.033096, 31.0], [133.013, 28.0], [138.742203, 21.0], [138.9785, 51.0], [150.978394, 57.0], [151.983002, 29.0], [154.012695, 81.0], [171.005402, 24.0], [183.866501, 25.0], [198.916504, 89.0], [210.999695, 168.0], [243.022705, 27.0], [258.298706, 21.0], [280.020111, 63.0], [323.026001, 999.0], [345.008698, 44.0], [382.842194, 21.0], [442.979889, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 352.1887 Da; putative annotation: N/A; putative formula: C19H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF40_NEG:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327126", "EXTRACTSCAN": "5587", "SCANS": "5587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4934050000-bef22ca5726cbdd2183c"}, "peaks": [[52.0229, 31.0], [55.018002, 35.0], [57.630299, 34.0], [71.0131, 82.0], [75.008102, 54.0], [75.818802, 34.0], [79.672798, 33.0], [85.0289, 281.0], [87.008003, 66.0], [95.0131, 109.0], [99.007797, 85.0], [103.002998, 51.0], [113.019501, 51.0], [113.023697, 796.0], [115.002899, 53.0], [117.018402, 72.0], [149.789398, 37.0], [151.038803, 77.0], [152.0466, 40.0], [158.975998, 35.0], [167.033905, 68.0], [173.470398, 151.0], [175.023605, 194.0], [179.256699, 33.0], [182.057007, 59.0], [206.111603, 35.0], [243.137207, 91.0], [260.140289, 136.0], [275.16391, 281.0], [275.967896, 33.0], [278.380798, 30.0], [319.153198, 306.0], [335.149109, 54.0], [335.544586, 34.0], [336.156403, 96.0], [351.179413, 335.0], [426.62561, 31.0], [527.210388, 999.0], [527.280823, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Glu-Cys (delta mass: 326.2825 Da; putative annotation: N/A; putative formula: C20H38O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:4068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327127", "EXTRACTSCAN": "5588", "SCANS": "5588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0910000000-479681ef0b02507935b8"}, "peaks": [[78.958, 64.0], [86.023697, 141.0], [88.039398, 15.0], [102.984398, 10.0], [109.075996, 11.0], [120.011497, 208.0], [127.0504, 17.0], [127.076897, 12.0], [127.0868, 138.0], [128.034393, 999.0], [153.066605, 72.0], [171.076797, 504.0], [179.045303, 14.0], [197.055695, 10.0], [213.033798, 13.0], [215.067993, 34.0], [219.174393, 26.0], [231.0448, 68.0], [249.054993, 239.0], [283.264404, 25.0], [313.274994, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 221.0901 Da; putative annotation: N/A; putative formula: C8H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327128", "EXTRACTSCAN": "5589", "SCANS": "5589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5900000000-11aa92e66b496b437ce8"}, "peaks": [[59.012798, 15.0], [59.013302, 19.0], [59.013699, 14.0], [71.012299, 13.0], [71.012901, 24.0], [71.013496, 34.0], [71.014, 28.0], [71.014603, 16.0], [72.991402, 30.0], [72.991997, 59.0], [72.992599, 89.0], [72.993202, 85.0], [72.993797, 54.0], [72.9944, 24.0], [75.005096, 11.0], [75.005699, 15.0], [75.006302, 43.0], [75.006897, 144.0], [75.0075, 302.0], [75.008202, 470.0], [75.008797, 480.0], [75.009399, 312.0], [75.010002, 153.0], [75.010597, 41.0], [75.0112, 11.0], [89.023903, 12.0], [89.024696, 13.0], [117.017197, 18.0], [117.018402, 31.0], [117.0196, 36.0], [117.020798, 25.0], [117.022003, 13.0], [135.020599, 14.0], [135.022095, 19.0], [135.023605, 33.0], [135.025101, 112.0], [135.026596, 372.0], [135.028107, 696.0], [135.029602, 999.0], [135.031097, 883.0], [135.032501, 542.0], [135.033997, 227.0], [135.035507, 63.0], [135.037003, 23.0], [135.038498, 20.0], [135.039993, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 626.2589 Da; putative annotation: N/A; putative formula: C31H38N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3313:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327129", "EXTRACTSCAN": "5590", "SCANS": "5590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0329200000-9bc01b9209624f59e695"}, "peaks": [[114.869202, 39.0], [121.029701, 88.0], [147.084793, 41.0], [153.339203, 40.0], [185.059998, 22.0], [189.095901, 196.0], [202.051895, 36.0], [205.090897, 346.0], [307.806091, 21.0], [309.116302, 117.0], [310.116302, 21.0], [311.130005, 999.0], [312.13031, 111.0], [459.165985, 122.0], [460.179504, 42.0], [461.178009, 139.0], [829.192322, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00386049-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C8_GC8_01_3311:scan:162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327130", "EXTRACTSCAN": "5591", "SCANS": "5591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0037009100-67b8a970f9ceeca70fcd"}, "peaks": [[151.000504, 40.0], [185.068802, 50.0], [224.479797, 17.0], [243.030304, 75.0], [244.042297, 30.0], [255.027695, 155.0], [271.026215, 122.0], [273.033203, 37.0], [300.028198, 532.0], [300.116486, 15.0], [301.036011, 549.0], [463.087891, 23.0], [605.5849, 22.0], [606.130127, 40.0], [607.266174, 32.0], [609.148804, 999.0], [609.283875, 31.0], [610.022827, 22.0], [610.162109, 36.0], [610.682312, 21.0], [611.959412, 20.0], [622.692322, 24.0], [652.157776, 24.0], [704.277893, 43.0], [771.179077, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 338.2102 Da; putative annotation: N/A; putative formula: C20H34S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327131", "EXTRACTSCAN": "5592", "SCANS": "5592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3906070000-c2d6a4b73c3df89fcfbd"}, "peaks": [[57.028198, 50.0], [59.013302, 50.0], [66.340202, 27.0], [71.013496, 40.0], [75.008499, 74.0], [85.029404, 138.0], [87.008698, 32.0], [95.013496, 43.0], [99.0084, 59.0], [103.003601, 43.0], [113.0243, 604.0], [129.018707, 34.0], [150.068207, 47.0], [152.3853, 31.0], [157.086594, 123.0], [164.693405, 24.0], [175.024506, 242.0], [179.107407, 108.0], [269.176514, 55.0], [301.814392, 31.0], [319.191711, 31.0], [336.193207, 98.0], [337.201904, 813.0], [445.205597, 48.0], [513.233093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 384.1062 Da; putative annotation: N/A; putative formula: C20H21N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327132", "EXTRACTSCAN": "5593", "SCANS": "5593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-a120b25d7c9b7117110d"}, "peaks": [[79.956902, 40.0], [80.964996, 41.0], [92.064499, 12.0], [212.002396, 999.0], [213.999298, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 574.2037 Da; putative annotation: N/A; putative formula: C26H26N10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327133", "EXTRACTSCAN": "5594", "SCANS": "5594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rf-9864000000-43485178542a0569ee55"}, "peaks": [[56.2962, 43.0], [57.033401, 117.0], [59.618999, 52.0], [61.664101, 44.0], [65.969398, 52.0], [67.199799, 40.0], [68.167099, 41.0], [71.458199, 46.0], [74.253403, 47.0], [80.824699, 55.0], [85.028397, 981.0], [88.857903, 47.0], [116.354103, 42.0], [129.018295, 82.0], [145.884293, 48.0], [147.028702, 265.0], [163.038803, 59.0], [191.018906, 999.0], [209.029404, 261.0], [213.001007, 556.0], [231.011597, 239.0], [299.018585, 54.0], [318.393585, 51.0], [333.060913, 51.0], [355.066589, 180.0], [377.049286, 461.0], [379.281097, 47.0], [403.493103, 50.0], [452.214996, 54.0], [559.934692, 54.0], [750.198303, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 372.084 Da; putative annotation: N/A; putative formula: C11H20N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327134", "EXTRACTSCAN": "5595", "SCANS": "5595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7930000000-e4fb3b1cbff7d568f3db"}, "peaks": [[56.0718, 37.0], [57.0336, 88.0], [59.012798, 38.0], [61.644798, 34.0], [65.109299, 34.0], [69.707901, 33.0], [71.266899, 33.0], [75.360497, 35.0], [77.181198, 34.0], [79.575302, 41.0], [81.502602, 36.0], [82.187599, 30.0], [85.028397, 999.0], [86.010201, 42.0], [87.007599, 36.0], [92.245399, 33.0], [95.228699, 33.0], [103.837601, 37.0], [106.721901, 40.0], [108.722504, 38.0], [114.7715, 39.0], [129.018295, 174.0], [133.028595, 68.0], [135.044098, 51.0], [141.216293, 34.0], [143.952499, 39.0], [147.029205, 124.0], [175.130707, 34.0], [177.018707, 45.0], [178.253296, 37.0], [188.019501, 38.0], [191.018997, 893.0], [193.049896, 327.0], [207.431305, 42.0], [209.029602, 564.0], [215.613297, 60.0], [215.626007, 118.0], [254.333496, 38.0], [262.714111, 34.0], [303.491608, 46.0], [303.511505, 61.0], [327.218414, 68.0], [416.687012, 35.0], [471.154114, 56.0], [495.190796, 65.0], [560.787109, 39.0], [563.102722, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 822.4463 Da; putative annotation: N/A; putative formula: C42H62N8O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1020.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327135", "EXTRACTSCAN": "5596", "SCANS": "5596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-2ad388f07851f2db9cf2"}, "peaks": [[71.023598, 58.0], [80.049103, 12.0], [81.033203, 76.0], [82.028397, 370.0], [83.049004, 12.0], [84.007599, 10.0], [84.043999, 33.0], [85.028, 43.0], [92.049103, 59.0], [94.028397, 121.0], [95.012398, 13.0], [98.010696, 16.0], [98.059799, 14.0], [107.036201, 47.0], [108.043999, 838.0], [109.028, 26.0], [110.0233, 30.0], [110.0597, 50.0], [111.0438, 17.0], [112.039001, 247.0], [124.039001, 64.0], [126.054604, 56.0], [134.0233, 12.0], [136.039001, 999.0], [139.086395, 18.0], [141.065308, 16.0], [150.029602, 15.0], [151.086395, 48.0], [177.102402, 26.0], [198.039902, 207.0], [226.155594, 84.0], [264.171387, 33.0], [425.2565, 41.0], [474.308685, 13.0], [652.419678, 136.0], [821.451111, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 370.2626 Da; putative annotation: N/A; putative formula: C16H34N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_113NEG:scan:5263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327136", "EXTRACTSCAN": "5597", "SCANS": "5597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3930180000-7ef13f98fe02d13eeb38"}, "peaks": [[61.988499, 25.0], [71.014099, 35.0], [72.993401, 13.0], [75.009003, 31.0], [85.030098, 148.0], [89.024902, 14.0], [95.014503, 75.0], [97.487198, 11.0], [97.860802, 10.0], [99.0093, 43.0], [103.004097, 20.0], [113.025299, 453.0], [115.004303, 15.0], [117.019997, 20.0], [129.020004, 14.0], [141.877502, 11.0], [150.039597, 77.0], [152.022797, 11.0], [152.028595, 118.0], [153.957703, 15.0], [166.142105, 12.0], [173.473907, 25.0], [175.026306, 205.0], [193.037094, 58.0], [209.432602, 13.0], [230.120605, 12.0], [262.048798, 357.0], [300.668793, 11.0], [306.038788, 17.0], [431.071503, 13.0], [482.072693, 151.0], [545.291687, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100536 Cytidine|Cyd|rC|Cytosine beta-D-riboside|1-beta-D-Ribofuranoside cytosine|4-Amino-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone (delta mass: 97.9769 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_1:scan:1177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327137", "EXTRACTSCAN": "5598", "SCANS": "5598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1920000000-fb35bfd73679fc8aa9f5"}, "peaks": [[55.714401, 25.0], [56.911999, 26.0], [59.612301, 26.0], [60.1451, 23.0], [74.777603, 28.0], [81.044197, 50.0], [91.028397, 29.0], [109.039101, 999.0], [109.0467, 44.0], [110.034302, 183.0], [122.8638, 26.0], [133.174301, 29.0], [152.045303, 155.0], [174.467896, 31.0], [242.078995, 247.0], [248.973907, 177.0], [265.723602, 34.0], [308.598785, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyldihydrosphingosine (delta mass: 212.2141 Da; putative annotation: N/A; putative formula: C14H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:3310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327138", "EXTRACTSCAN": "5599", "SCANS": "5599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-6129000000-21b7133800eaeb646779"}, "peaks": [[57.032902, 37.0], [58.028198, 52.0], [59.012299, 70.0], [60.985699, 51.0], [76.843002, 38.0], [81.208199, 36.0], [84.0439, 996.0], [88.440498, 41.0], [100.039101, 220.0], [100.084702, 37.0], [126.7556, 42.0], [188.647003, 46.0], [239.237198, 253.0], [294.279785, 255.0], [296.259094, 62.0], [300.289703, 92.0], [310.274414, 236.0], [328.285492, 339.0], [342.3013, 999.0], [363.171814, 47.0], [428.23761, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 284.0535 Da; putative annotation: N/A; putative formula: C15H13N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:10222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327139", "EXTRACTSCAN": "5600", "SCANS": "5600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-6549100000-e822622dfac83b431d06"}, "peaks": [[59.013199, 83.0], [60.047901, 57.0], [60.920399, 58.0], [61.985401, 54.0], [63.938999, 55.0], [73.088402, 58.0], [74.951202, 65.0], [76.703499, 58.0], [80.917297, 65.0], [83.049896, 193.0], [84.975899, 58.0], [85.101501, 56.0], [91.667099, 59.0], [95.6213, 65.0], [102.991798, 71.0], [119.239502, 62.0], [119.6586, 65.0], [121.029701, 268.0], [139.220901, 63.0], [148.603104, 76.0], [169.014694, 133.0], [179.071396, 74.0], [202.199295, 78.0], [205.087097, 558.0], [267.38501, 69.0], [282.715088, 68.0], [311.129395, 363.0], [327.124115, 999.0], [327.140991, 47.0], [461.124908, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 298.0897 Da; putative annotation: N/A; putative formula: C8H14N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:8451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327140", "EXTRACTSCAN": "5601", "SCANS": "5601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-4936000000-48bb2e23b6bb25cd2f28"}, "peaks": [[51.2719, 72.0], [51.985298, 70.0], [54.5425, 75.0], [57.567402, 87.0], [59.013, 79.0], [71.0131, 121.0], [83.049599, 463.0], [85.5616, 79.0], [88.987701, 76.0], [89.023903, 162.0], [93.807701, 82.0], [104.010597, 77.0], [109.029297, 88.0], [112.986, 120.0], [116.928398, 999.0], [117.928398, 140.0], [118.441498, 76.0], [120.749496, 81.0], [121.029404, 405.0], [129.963593, 80.0], [131.034607, 98.0], [132.075195, 115.0], [147.045197, 207.0], [148.162796, 89.0], [169.014297, 141.0], [189.0923, 209.0], [205.086807, 804.0], [206.089798, 160.0], [209.176804, 95.0], [301.035004, 178.0], [311.129211, 313.0], [327.12381, 946.0], [328.128204, 268.0], [365.392914, 88.0], [378.230591, 85.0], [380.092194, 101.0], [389.579407, 103.0], [606.194519, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 292.1155 Da; putative annotation: N/A; putative formula: C12H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:9655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327141", "EXTRACTSCAN": "5602", "SCANS": "5602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4679000000-e4eaf24e613d8dedf1e5"}, "peaks": [[62.504501, 68.0], [68.202904, 50.0], [69.302399, 66.0], [76.386902, 57.0], [83.049599, 178.0], [84.411301, 59.0], [89.024101, 80.0], [94.342499, 65.0], [109.029404, 80.0], [111.045097, 66.0], [121.029404, 248.0], [127.076698, 76.0], [147.045502, 82.0], [155.545898, 73.0], [165.055801, 86.0], [169.014206, 71.0], [179.071198, 75.0], [181.337799, 60.0], [194.048096, 61.0], [203.0737, 58.0], [205.086899, 692.0], [206.090103, 72.0], [215.266006, 66.0], [286.753204, 78.0], [287.275391, 53.0], [289.722412, 59.0], [327.12381, 999.0], [328.127411, 215.0], [337.886597, 66.0], [342.316193, 63.0], [552.456604, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 324.1055 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:9808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327142", "EXTRACTSCAN": "5603", "SCANS": "5603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-6927010000-55240346a04e8bcfa680"}, "peaks": [[51.3535, 122.0], [51.989799, 94.0], [53.516102, 98.0], [54.0868, 86.0], [55.7729, 85.0], [61.368, 103.0], [64.444504, 93.0], [65.030296, 93.0], [65.1343, 109.0], [76.793701, 103.0], [80.389397, 110.0], [91.914101, 257.0], [109.029198, 129.0], [112.985603, 145.0], [125.024399, 173.0], [137.024506, 138.0], [150.839005, 103.0], [154.268097, 119.0], [161.024002, 131.0], [169.014297, 379.0], [174.108307, 107.0], [179.475204, 110.0], [185.981598, 113.0], [187.547607, 105.0], [192.069901, 133.0], [197.776306, 111.0], [204.3508, 137.0], [207.102997, 198.0], [209.032303, 111.0], [329.139893, 999.0], [330.142914, 308.0], [331.155792, 349.0], [418.666901, 157.0], [506.184692, 168.0], [542.1073, 125.0], [564.609985, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol (delta mass: 114.0108 Da; putative annotation: N/A; putative formula: C8H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8492:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327143", "EXTRACTSCAN": "5604", "SCANS": "5604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0111110900-4f7e5394f406ef07387b"}, "peaks": [[99.005699, 31.0], [101.023499, 37.0], [112.987, 99.0], [141.017502, 36.0], [143.046295, 40.0], [145.303299, 21.0], [171.065903, 18.0], [191.066895, 39.0], [212.1064, 34.0], [213.033798, 20.0], [233.062698, 51.0], [248.078506, 20.0], [255.694397, 31.0], [256.097992, 27.0], [281.155701, 52.0], [290.724701, 24.0], [299.165192, 153.0], [300.032196, 37.0], [300.164795, 18.0], [301.17041, 26.0], [303.128387, 15.0], [321.151611, 206.0], [347.023407, 36.0], [348.356415, 31.0], [378.625793, 18.0], [383.02771, 35.0], [390.241791, 29.0], [391.139893, 41.0], [435.176605, 19.0], [443.214996, 21.0], [461.225311, 117.0], [465.196014, 65.0], [480.199707, 13.0], [483.207001, 149.0], [575.238098, 19.0], [593.264771, 178.0], [594.290283, 54.0], [597.229187, 249.0], [615.241272, 151.0], [615.33783, 21.0], [634.917786, 12.0], [725.304871, 979.0], [726.31427, 71.0], [746.277283, 18.0], [746.73468, 21.0], [747.283386, 999.0], [747.545898, 13.0], [748.2901, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranoside, 4-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutoxy)methyl]phenyl (delta mass: 430.155 Da; putative annotation: N/A; putative formula: C23H27O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_GG6_01_8242:scan:263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327144", "EXTRACTSCAN": "5605", "SCANS": "5605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1310900000-2c93f8a1b9329fe6e4e1"}, "peaks": [[99.0438, 132.0], [101.023201, 48.0], [113.023003, 20.0], [123.044998, 44.0], [125.024101, 18.0], [161.044098, 254.0], [165.053894, 11.0], [221.066101, 78.0], [261.098785, 101.0], [285.097809, 13.0], [429.139587, 999.0], [430.143799, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 57.9339 Da; putative annotation: N/A; putative formula: CH-2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:16115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327145", "EXTRACTSCAN": "5606", "SCANS": "5606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0309000000-483dc4cc18f6a4a88a3b"}, "peaks": [[119.052002, 12.0], [183.011597, 303.0], [184.026596, 49.0], [197.019897, 15.0], [197.036804, 10.0], [325.184387, 999.0], [383.150696, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotriose - 40.0 eV (delta mass: 84.0215 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_28_HILICneg:scan:14266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327146", "EXTRACTSCAN": "5607", "SCANS": "5607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mc0-7922000000-d6f0417373f83ecff12a"}, "peaks": [[41.808102, 44.0], [44.998402, 47.0], [55.138, 45.0], [56.534302, 46.0], [59.013901, 860.0], [60.017399, 73.0], [71.013901, 436.0], [72.017097, 82.0], [73.029602, 402.0], [74.033203, 49.0], [80.579903, 42.0], [83.014198, 96.0], [85.029503, 115.0], [86.033203, 45.0], [87.009003, 54.0], [89.024498, 675.0], [90.027496, 71.0], [97.0298, 263.0], [98.032898, 71.0], [101.024498, 723.0], [101.034698, 62.0], [102.027901, 142.0], [113.0242, 373.0], [114.028397, 66.0], [116.192299, 48.0], [119.035202, 290.0], [125.024902, 63.0], [131.847397, 47.0], [141.187195, 45.0], [143.035797, 144.0], [161.045898, 999.0], [162.049301, 312.0], [179.056, 518.0], [180.059799, 167.0], [221.066605, 547.0], [222.070908, 238.0], [263.077393, 107.0], [264.082214, 109.0], [281.090515, 105.0], [282.092987, 53.0], [341.109192, 53.0], [342.113495, 75.0], [383.120392, 396.0], [384.122986, 569.0], [425.129395, 55.0], [426.13681, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Gly-Val (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327147", "EXTRACTSCAN": "5608", "SCANS": "5608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-0960000000-77f9aec48d3acaaf8fb3"}, "peaks": [[72.009499, 13.0], [92.731697, 13.0], [96.010399, 17.0], [115.088799, 27.0], [116.072899, 967.0], [125.072601, 58.0], [127.088303, 20.0], [129.104095, 499.0], [155.082108, 322.0], [162.481293, 15.0], [186.123596, 26.0], [198.056702, 15.0], [221.291794, 13.0], [222.987396, 12.0], [228.171402, 337.0], [257.972504, 16.0], [263.627014, 14.0], [272.162109, 999.0], [281.113495, 17.0], [316.188812, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 117.0036 Da; putative annotation: N/A; putative formula: C7H3NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-4d-3_IR002__141:scan:4704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327148", "EXTRACTSCAN": "5609", "SCANS": "5609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9710000000-70955426834fbbafeb11"}, "peaks": [[57.032799, 42.0], [58.506802, 21.0], [58.8885, 23.0], [59.0121, 51.0], [61.986599, 531.0], [66.417198, 21.0], [69.0327, 34.0], [71.012199, 213.0], [72.991402, 576.0], [73.027802, 734.0], [83.012199, 108.0], [85.027702, 614.0], [89.292198, 22.0], [91.828102, 24.0], [95.0121, 50.0], [99.007004, 149.0], [101.022797, 118.0], [103.038101, 47.0], [111.577698, 22.0], [113.022797, 999.0], [123.071198, 26.0], [129.017807, 212.0], [131.0336, 511.0], [143.990707, 23.0], [157.012802, 99.0], [157.969299, 228.0], [158.005493, 40.0], [168.762695, 25.0], [175.023407, 328.0], [195.057999, 31.0], [207.050293, 333.0], [291.811005, 28.0], [292.028503, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 234.9024 Da; putative annotation: N/A; putative formula: C9HNO-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.905000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_F1-F12_NEG:scan:2706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327149", "EXTRACTSCAN": "5610", "SCANS": "5610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2390000000-7cd9ec0879afe1977574"}, "peaks": [[62.0462, 11.0], [79.956902, 129.0], [80.964699, 178.0], [132.044907, 89.0], [171.0867, 10.0], [173.521194, 229.0], [174.955307, 106.0], [211.985001, 15.0], [212.001602, 999.0], [213.006393, 47.0], [235.4767, 11.0], [247.699005, 10.0], [332.674896, 12.0], [364.592804, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 89.9251 Da; putative annotation: N/A; putative formula: CO-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.949000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-3-E150_IR002__096:scan:6309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327150", "EXTRACTSCAN": "5611", "SCANS": "5611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-9200000000-68227e10b59531784ca3"}, "peaks": [[55.0172, 18.0], [58.004398, 60.0], [59.0121, 999.0], [71.0121, 691.0], [72.991096, 35.0], [73.027901, 17.0], [83.012199, 27.0], [85.027802, 56.0], [87.007103, 50.0], [89.022697, 226.0], [95.012299, 25.0], [96.958397, 665.0], [101.022697, 146.0], [113.022598, 64.0], [134.959305, 160.0], [136.938507, 163.0], [178.949402, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 123.1148 Da; putative annotation: N/A; putative formula: C7H13N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:3458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327151", "EXTRACTSCAN": "5612", "SCANS": "5612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0192000000-ba9ec3705dadd00b69f7"}, "peaks": [[59.014, 11.0], [60.830101, 11.0], [67.031097, 12.0], [69.056297, 11.0], [106.883698, 10.0], [113.773903, 11.0], [129.746994, 11.0], [130.837296, 11.0], [139.076599, 11.0], [143.936295, 11.0], [148.953796, 11.0], [152.4534, 13.0], [152.575302, 11.0], [152.676804, 15.0], [152.684998, 13.0], [157.622803, 14.0], [159.551193, 12.0], [186.036102, 11.0], [199.920593, 12.0], [202.078796, 999.0], [203.082199, 152.0], [205.493805, 10.0], [243.423004, 10.0], [256.594513, 11.0], [263.202301, 12.0], [281.211395, 23.0], [303.304108, 11.0], [307.191986, 29.0], [325.1828, 254.0], [325.203613, 80.0], [325.23761, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 197.006 Da; putative annotation: N/A; putative formula: C8H8NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327152", "EXTRACTSCAN": "5613", "SCANS": "5613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0096000000-731751fe07db85486bbd"}, "peaks": [[56.559502, 10.0], [58.5495, 11.0], [59.013699, 25.0], [64.3713, 11.0], [67.821503, 11.0], [72.993103, 14.0], [85.029602, 17.0], [90.6838, 11.0], [96.165298, 11.0], [112.172699, 11.0], [126.823303, 11.0], [149.051895, 11.0], [151.077606, 12.0], [161.097198, 12.0], [166.7276, 12.0], [175.273697, 10.0], [199.742493, 11.0], [202.068604, 11.0], [202.078796, 999.0], [203.082306, 128.0], [205.123398, 27.0], [215.570999, 14.0], [219.103607, 13.0], [231.1026, 11.0], [249.112396, 23.0], [267.124115, 20.0], [292.1716, 12.0], [293.103088, 26.0], [311.078186, 13.0], [321.083801, 28.0], [337.091095, 20.0], [337.128204, 17.0], [353.143799, 26.0], [355.067505, 16.0], [355.103699, 73.0], [355.139801, 18.0], [381.05249, 11.0], [381.083801, 35.0], [381.119507, 23.0], [399.055603, 30.0], [399.093903, 329.0], [399.132111, 230.0], [399.165588, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-DL-phenylalanine (delta mass: 197.0677 Da; putative annotation: N/A; putative formula: C9H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_F1-F12_NEG:scan:763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327153", "EXTRACTSCAN": "5614", "SCANS": "5614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-0900000000-f5a4a1780930212258dd"}, "peaks": [[105.686897, 10.0], [107.049698, 18.0], [109.0289, 130.0], [122.036697, 185.0], [123.044502, 58.0], [134.060501, 66.0], [135.038498, 25.0], [135.044403, 901.0], [135.063599, 11.0], [136.047897, 43.0], [138.728302, 10.0], [146.882599, 12.0], [150.055298, 10.0], [152.070908, 133.0], [173.523697, 154.0], [179.034103, 575.0], [180.037506, 16.0], [196.050095, 20.0], [196.060699, 999.0], [196.071198, 15.0], [197.064194, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 662.3349 Da; putative annotation: N/A; putative formula: C33H50N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-B-CC:scan:7734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327154", "EXTRACTSCAN": "5615", "SCANS": "5615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-8910000000-cb9b074a98d21d509b5b"}, "peaks": [[59.012199, 89.0], [72.991501, 273.0], [76.542198, 62.0], [80.963699, 216.0], [83.332802, 72.0], [85.028, 327.0], [86.867897, 70.0], [92.109802, 441.0], [95.012199, 166.0], [103.065399, 74.0], [103.608101, 64.0], [105.017502, 122.0], [110.382797, 63.0], [113.023003, 999.0], [123.611397, 75.0], [175.023804, 263.0], [193.034607, 132.0], [225.007202, 161.0], [232.826508, 80.0], [381.980011, 81.0], [399.388611, 73.0], [708.028503, 99.0], [743.111023, 89.0], [837.482971, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 516.0926 Da; putative annotation: N/A; putative formula: C26H20N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-B-CC:scan:5248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327155", "EXTRACTSCAN": "5616", "SCANS": "5616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-8980000000-d71f17ec97069e440934"}, "peaks": [[60.506401, 64.0], [70.394096, 54.0], [85.027901, 636.0], [86.177803, 67.0], [92.1063, 110.0], [92.112198, 146.0], [100.609497, 65.0], [108.641998, 65.0], [111.007401, 123.0], [129.018097, 118.0], [147.028595, 89.0], [173.008606, 100.0], [183.089005, 69.0], [191.018906, 459.0], [209.029907, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 25.0163 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327156", "EXTRACTSCAN": "5617", "SCANS": "5617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-d2178f1c28de0898ffe0"}, "peaks": [[55.834301, 13.0], [61.898998, 12.0], [82.073097, 13.0], [89.383499, 13.0], [112.692101, 12.0], [130.983597, 32.0], [134.423004, 13.0], [152.335907, 12.0], [152.475906, 13.0], [158.979095, 74.0], [180.913101, 23.0], [183.113495, 31.0], [183.140198, 13.0], [202.061707, 17.0], [202.078705, 999.0], [203.082306, 121.0], [209.092697, 34.0], [224.451401, 12.0], [226.800797, 33.0], [227.092194, 22.0], [227.104507, 55.0], [227.129105, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine (delta mass: 57.9602 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_3_NEG_C18:scan:1549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327157", "EXTRACTSCAN": "5618", "SCANS": "5618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910000000-32435f151756fea4e415"}, "peaks": [[56.801998, 28.0], [108.088203, 28.0], [110.0252, 62.0], [111.020103, 32.0], [125.035896, 64.0], [129.925003, 43.0], [133.1689, 29.0], [140.035507, 77.0], [153.016998, 40.0], [153.031097, 999.0], [154.115707, 33.0], [154.604797, 32.0], [156.896103, 42.0], [165.031296, 33.0], [166.912598, 33.0], [178.292297, 49.0], [183.042007, 111.0], [184.926804, 79.0], [243.063797, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 308.0734 Da; putative annotation: N/A; putative formula: C16H12N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:3702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327158", "EXTRACTSCAN": "5619", "SCANS": "5619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-3900500000-72b4d0446eccb96a3737"}, "peaks": [[71.015198, 42.0], [73.029503, 84.0], [85.029404, 100.0], [87.008797, 422.0], [89.024902, 42.0], [95.012901, 19.0], [103.0401, 150.0], [113.023399, 235.0], [128.036499, 11.0], [157.014603, 142.0], [175.0242, 999.0], [180.064697, 126.0], [263.082397, 144.0], [403.115997, 198.0], [423.077789, 41.0], [439.1138, 41.0], [465.119507, 106.0], [483.066986, 32.0], [483.080414, 65.0], [483.116394, 444.0], [483.191406, 65.0], [483.200714, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid sulfate (delta mass: 229.9848 Da; putative annotation: N/A; putative formula: C3H6N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327159", "EXTRACTSCAN": "5620", "SCANS": "5620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0260900000-8116f49b78474ebdc9bb"}, "peaks": [[79.957603, 23.0], [80.962898, 10.0], [96.960503, 34.0], [124.006302, 13.0], [125.021202, 45.0], [135.044403, 91.0], [161.027695, 77.0], [181.051102, 355.0], [206.996399, 129.0], [249.112793, 27.0], [249.123306, 32.0], [261.007385, 999.0], [262.999115, 85.0], [268.038208, 66.0], [269.048706, 276.0], [275.099609, 207.0], [383.025391, 34.0], [411.027802, 12.0], [411.154205, 455.0], [431.093811, 126.0], [473.325287, 57.0], [490.987, 199.0], [491.109009, 347.0], [491.141815, 64.0], [491.161987, 487.0], [491.231598, 186.0], [491.27771, 148.0], [491.316498, 180.0], [491.339905, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 480.0903 Da; putative annotation: N/A; putative formula: C21H20O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327160", "EXTRACTSCAN": "5621", "SCANS": "5621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-9843500000-52d6a100a9513e86c531"}, "peaks": [[51.425098, 12.0], [51.7062, 11.0], [57.033901, 112.0], [59.013199, 28.0], [71.013298, 36.0], [72.992699, 18.0], [78.958603, 23.0], [83.013702, 24.0], [84.0215, 39.0], [85.029198, 938.0], [88.631599, 14.0], [121.463097, 13.0], [126.522598, 14.0], [147.029297, 34.0], [151.003296, 52.0], [152.996201, 30.0], [158.318802, 17.0], [178.998596, 40.0], [191.019806, 999.0], [214.0271, 47.0], [242.022903, 48.0], [255.233505, 22.0], [259.024506, 40.0], [270.017487, 90.0], [271.024902, 258.0], [287.020386, 188.0], [316.022705, 379.0], [340.096008, 15.0], [385.39389, 17.0], [387.969788, 19.0], [479.083405, 712.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 142.0248 Da; putative annotation: N/A; putative formula: C10H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF76_NEG:scan:3761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327161", "EXTRACTSCAN": "5622", "SCANS": "5622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1907200000-aa745cd4e893e90f144d"}, "peaks": [[71.013298, 48.0], [89.023804, 106.0], [101.023697, 73.0], [113.023804, 58.0], [114.0186, 19.0], [119.034302, 55.0], [131.033997, 11.0], [141.016098, 858.0], [143.034103, 28.0], [161.044495, 26.0], [179.055206, 70.0], [341.107391, 999.0], [363.089111, 60.0], [423.110199, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-U - 40.0 eV (delta mass: 243.9673 Da; putative annotation: N/A; putative formula: C8H4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327162", "EXTRACTSCAN": "5623", "SCANS": "5623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4910000000-5abede26e32a0813262d"}, "peaks": [[50.041401, 13.0], [69.009499, 386.0], [79.018097, 21.0], [79.957497, 41.0], [83.025497, 150.0], [96.021004, 204.0], [99.9263, 72.0], [107.4412, 18.0], [110.037498, 32.0], [114.9375, 97.0], [121.066704, 18.0], [122.025002, 32.0], [130.932297, 64.0], [137.024399, 39.0], [138.031906, 454.0], [139.035706, 25.0], [181.037598, 999.0], [182.041397, 81.0], [202.979507, 19.0], [209.704193, 18.0], [214.617401, 19.0], [269.970215, 91.0], [273.484314, 20.0], [285.964508, 85.0], [425.003204, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 344.0693 Da; putative annotation: N/A; putative formula: C22H16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327163", "EXTRACTSCAN": "5624", "SCANS": "5624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3940000000-767dec746285ca32d865"}, "peaks": [[64.452003, 36.0], [64.696098, 42.0], [66.713402, 37.0], [67.487099, 35.0], [72.947403, 40.0], [73.878799, 38.0], [79.957603, 298.0], [93.035202, 79.0], [106.043503, 213.0], [108.022598, 61.0], [110.959702, 42.0], [133.054306, 203.0], [145.063095, 69.0], [148.077896, 999.0], [149.081299, 104.0], [194.127304, 40.0], [217.648499, 49.0], [222.524307, 46.0], [222.6633, 49.0], [223.371201, 42.0], [246.044693, 610.0], [247.047501, 60.0], [302.550812, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 44.9917 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:1995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327164", "EXTRACTSCAN": "5625", "SCANS": "5625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-69efbd65838d91bf7fbb"}, "peaks": [[71.014099, 172.0], [72.017403, 37.0], [73.0298, 14.0], [75.009102, 14.0], [83.014297, 12.0], [85.030098, 21.0], [86.033401, 11.0], [87.009499, 12.0], [89.025101, 191.0], [90.028503, 41.0], [101.025398, 262.0], [102.028801, 12.0], [113.025803, 30.0], [114.0289, 13.0], [119.035797, 48.0], [131.0354, 33.0], [133.051102, 19.0], [149.044907, 22.0], [151.060593, 999.0], [160.841202, 34.0], [195.809692, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Methyladenine (delta mass: 67.0079 Da; putative annotation: N/A; putative formula: C3HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_501:scan:5031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327165", "EXTRACTSCAN": "5626", "SCANS": "5626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-4900000000-86b9ee401d4daf384c27"}, "peaks": [[57.975101, 220.0], [65.014099, 122.0], [66.0093, 666.0], [66.017303, 58.0], [67.012703, 122.0], [79.017303, 137.0], [80.020699, 46.0], [90.009804, 164.0], [91.013, 92.0], [92.025597, 180.0], [93.028603, 88.0], [98.338898, 39.0], [101.736702, 39.0], [105.020401, 45.0], [106.028801, 250.0], [107.025002, 72.0], [107.031303, 122.0], [107.036499, 203.0], [108.033302, 71.0], [108.039803, 138.0], [117.020897, 329.0], [118.016899, 61.0], [118.024101, 315.0], [119.864502, 37.0], [132.031693, 999.0], [133.0354, 845.0], [134.043701, 225.0], [135.010406, 53.0], [135.050705, 84.0], [146.898193, 39.0], [155.012604, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:4 (delta mass: 147.3831 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1032.930000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6083:QExHF_NM_MSC_D0_control_00596:scan:2419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327166", "EXTRACTSCAN": "5627", "SCANS": "5627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0152110090-f1aa7692fc49dab96160"}, "peaks": [[152.995804, 43.0], [172.955795, 19.0], [181.966003, 67.0], [210.869003, 54.0], [210.875198, 43.0], [218.944199, 18.0], [223.001297, 42.0], [241.011993, 135.0], [255.233093, 34.0], [259.243195, 16.0], [261.280396, 18.0], [261.32019, 19.0], [268.616089, 20.0], [271.004089, 45.0], [279.233002, 50.0], [283.264404, 159.0], [303.233093, 245.0], [321.263092, 18.0], [324.259094, 17.0], [419.256805, 130.0], [509.819885, 22.0], [549.032288, 20.0], [581.309814, 129.0], [586.924072, 18.0], [599.320312, 29.0], [601.278015, 25.0], [703.485229, 20.0], [713.919495, 19.0], [797.656128, 25.0], [885.549988, 999.0], [886.552795, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU065851 GSK163929B|4-chloro-2-fluoro-5-[4-(3-fluorophenyl)-4-[2-[3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidine-1-carbonyl]-N-methylbenzenesulfonamide (delta mass: 46.0089 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_506:scan:5828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327167", "EXTRACTSCAN": "5628", "SCANS": "5628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0100009000-0bd1b663414c802fd60b"}, "peaks": [[59.3255, 40.0], [61.058601, 31.0], [71.202797, 33.0], [104.598198, 33.0], [131.061493, 64.0], [134.648407, 36.0], [318.889587, 31.0], [337.76059, 33.0], [368.526215, 34.0], [590.802124, 42.0], [647.224121, 101.0], [694.247803, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 70.0416 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E7_NEG:scan:1498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327168", "EXTRACTSCAN": "5629", "SCANS": "5629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-7977000000-126cd303f5e583ffe0b6"}, "peaks": [[50.437401, 50.0], [54.103401, 53.0], [58.0284, 70.0], [70.139603, 118.0], [70.143501, 95.0], [74.0233, 231.0], [82.028, 49.0], [86.023399, 123.0], [87.054802, 137.0], [99.055, 203.0], [128.033905, 439.0], [143.044693, 480.0], [146.044495, 62.0], [160.006104, 145.0], [167.0439, 49.0], [175.042007, 57.0], [177.033096, 58.0], [179.0448, 92.0], [210.087006, 187.0], [223.721603, 45.0], [244.134705, 44.0], [254.077698, 217.0], [272.088287, 532.0], [288.065399, 113.0], [306.076508, 999.0], [376.117188, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 224.1044 Da; putative annotation: N/A; putative formula: C12H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:3479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327169", "EXTRACTSCAN": "5630", "SCANS": "5630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9653200000-2566c522fba3595f7b71"}, "peaks": [[51.415901, 27.0], [59.012501, 810.0], [70.754601, 40.0], [70.757896, 54.0], [71.012497, 353.0], [72.991699, 46.0], [73.028099, 32.0], [77.156998, 31.0], [85.027901, 71.0], [89.023003, 291.0], [95.012398, 72.0], [96.779602, 26.0], [99.043503, 40.0], [101.023102, 166.0], [107.049103, 31.0], [111.007004, 31.0], [113.022797, 121.0], [119.033501, 152.0], [123.007698, 55.0], [134.059006, 28.0], [136.014801, 42.0], [139.001602, 41.0], [139.038803, 29.0], [143.033798, 41.0], [145.028, 32.0], [146.035507, 27.0], [147.043503, 39.0], [162.031097, 37.0], [178.025803, 32.0], [178.776001, 28.0], [179.054398, 56.0], [179.106705, 392.0], [223.096802, 999.0], [241.107697, 43.0], [267.160004, 29.0], [320.223114, 28.0], [328.094299, 39.0], [343.117798, 323.0], [373.096588, 28.0], [373.129608, 226.0], [388.116699, 59.0], [403.097198, 35.0], [403.139191, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 41.9559 Da; putative annotation: N/A; putative formula: C18H29N5O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_E10_238:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327170", "EXTRACTSCAN": "5631", "SCANS": "5631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-885a465d9ad9ae824265"}, "peaks": [[59.013, 181.0], [64.125999, 14.0], [64.892899, 14.0], [71.0131, 147.0], [73.028801, 47.0], [76.969398, 59.0], [76.988998, 19.0], [81.046501, 16.0], [86.235703, 18.0], [89.023903, 126.0], [94.980202, 78.0], [101.024101, 66.0], [105.902702, 17.0], [118.980202, 79.0], [120.996399, 22.0], [124.6987, 16.0], [132.995697, 24.0], [141.016693, 60.0], [144.996506, 17.0], [151.048294, 28.0], [151.050598, 15.0], [151.060898, 999.0], [151.073502, 39.0], [158.846497, 18.0], [173.042404, 105.0], [175.006607, 270.0], [191.053604, 20.0], [193.017395, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 374.1215 Da; putative annotation: N/A; putative formula: C16H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_B10:scan:680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327171", "EXTRACTSCAN": "5632", "SCANS": "5632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9530000000-841704ad5d1ea5a5fd35"}, "peaks": [[59.0131, 474.0], [59.907501, 76.0], [60.031502, 102.0], [70.403801, 88.0], [71.013298, 420.0], [76.777802, 83.0], [89.0243, 999.0], [97.844803, 86.0], [101.024597, 166.0], [113.024399, 137.0], [125.024803, 268.0], [129.0457, 95.0], [131.035202, 145.0], [139.866196, 90.0], [142.355301, 101.0], [149.045593, 230.0], [183.066696, 115.0], [209.082108, 118.0], [233.067596, 330.0], [293.089111, 342.0], [300.657104, 102.0], [369.304199, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-indol-4-ol (delta mass: 152.0837 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20_DHA_ester_V70_F2:scan:1535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327172", "EXTRACTSCAN": "5633", "SCANS": "5633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0920000000-86cc949f90cf026741ec"}, "peaks": [[59.013699, 47.0], [60.8904, 31.0], [61.928699, 41.0], [68.719398, 29.0], [69.961998, 33.0], [104.0504, 632.0], [104.295898, 32.0], [107.086403, 49.0], [107.566498, 32.0], [108.646103, 33.0], [121.1511, 37.0], [121.265297, 38.0], [131.032501, 20.0], [131.037506, 618.0], [132.045303, 999.0], [144.045197, 159.0], [157.053406, 95.0], [158.061203, 61.0], [173.467697, 47.0], [177.3134, 35.0], [222.128998, 82.0], [240.139404, 331.0], [255.170502, 33.0], [270.028992, 34.0], [282.529114, 37.0], [284.129486, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 239.1244 Da; putative annotation: N/A; putative formula: C7H13N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:4401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327173", "EXTRACTSCAN": "5634", "SCANS": "5634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900100000-bf719f101408a0981edd"}, "peaks": [[56.507702, 29.0], [57.917198, 26.0], [64.351501, 28.0], [65.758499, 27.0], [68.194397, 33.0], [68.494499, 26.0], [71.014099, 60.0], [72.9935, 47.0], [73.029701, 43.0], [84.271301, 27.0], [85.029999, 414.0], [86.033302, 106.0], [89.024803, 39.0], [95.014297, 123.0], [96.017799, 39.0], [113.021202, 61.0], [113.025299, 999.0], [114.028603, 414.0], [115.004303, 40.0], [118.4198, 27.0], [131.035904, 60.0], [133.014893, 78.0], [147.845398, 26.0], [157.015701, 41.0], [167.4431, 33.0], [175.026199, 302.0], [176.029602, 186.0], [193.124695, 118.0], [194.128403, 179.0], [215.383606, 30.0], [294.971313, 42.0], [336.345703, 28.0], [358.920105, 39.0], [414.152405, 325.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 170.0138 Da; putative annotation: N/A; putative formula: C7H7O3P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327174", "EXTRACTSCAN": "5635", "SCANS": "5635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0914000000-f4d9b305bcf5ab8f8daa"}, "peaks": [[93.034103, 14.0], [105.033897, 13.0], [108.021202, 12.0], [109.029297, 51.0], [121.0289, 20.0], [122.036697, 23.0], [123.044899, 303.0], [133.029297, 68.0], [135.044907, 38.0], [136.016296, 115.0], [137.023804, 30.0], [139.039505, 24.0], [149.0242, 82.0], [150.031998, 134.0], [151.039795, 999.0], [151.046295, 14.0], [151.050095, 14.0], [173.462006, 63.0], [179.034195, 21.0], [185.060806, 11.0], [213.054993, 25.0], [224.047501, 23.0], [241.037598, 11.0], [241.050598, 144.0], [243.066101, 11.0], [255.065903, 49.0], [271.061096, 28.0], [273.076996, 12.0], [301.071289, 124.0], [303.087311, 830.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 119.9582 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327175", "EXTRACTSCAN": "5636", "SCANS": "5636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-177784736e0e2b2b2796"}, "peaks": [[78.959702, 61.0], [96.970299, 34.0], [134.045197, 59.0], [198.916397, 36.0], [346.053192, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 270.0893 Da; putative annotation: N/A; putative formula: C16H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:2235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327176", "EXTRACTSCAN": "5637", "SCANS": "5637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-8921100000-4fe1d75a1dddbfa64fda"}, "peaks": [[58.005299, 63.0], [59.013199, 362.0], [69.034103, 62.0], [71.013397, 704.0], [72.992599, 126.0], [73.028999, 96.0], [78.958702, 59.0], [81.034302, 25.0], [83.013496, 73.0], [85.029198, 157.0], [87.008499, 80.0], [89.0242, 601.0], [90.781197, 19.0], [93.034401, 999.0], [95.013901, 84.0], [97.029404, 73.0], [99.009003, 30.0], [101.024399, 429.0], [107.050301, 83.0], [108.021797, 39.0], [111.044899, 20.0], [113.0243, 219.0], [119.035004, 363.0], [121.029503, 574.0], [125.024399, 286.0], [127.039902, 44.0], [131.034805, 54.0], [136.016602, 39.0], [137.024399, 731.0], [143.034805, 105.0], [149.0457, 37.0], [151.039703, 29.0], [153.032303, 27.0], [161.024506, 47.0], [161.045303, 118.0], [171.029495, 34.0], [179.035095, 32.0], [179.056107, 219.0], [197.060196, 139.0], [199.075897, 51.0], [209.094803, 89.0], [221.066696, 240.0], [227.071396, 379.0], [263.076996, 106.0], [281.067108, 42.0], [323.098297, 524.0], [439.160004, 41.0], [443.119598, 381.0], [572.124878, 24.0], [611.183777, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 254.0576 Da; putative annotation: ()-Naringenin - 40.0 eV; putative formula: C15H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327177", "EXTRACTSCAN": "5638", "SCANS": "5638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9733000000-9e3ebc063591fadf40b3"}, "peaks": [[55.018902, 22.0], [57.034599, 40.0], [59.013901, 777.0], [59.016899, 34.0], [63.023998, 57.0], [65.003403, 214.0], [71.013901, 488.0], [72.993301, 18.0], [73.029602, 78.0], [83.014, 157.0], [85.029503, 146.0], [87.008797, 27.0], [89.024498, 310.0], [91.4617, 76.0], [93.034599, 44.0], [94.006302, 20.0], [95.013802, 34.0], [99.008598, 19.0], [101.024498, 374.0], [107.013901, 169.0], [113.024696, 221.0], [117.034897, 25.0], [119.035103, 200.0], [119.050102, 313.0], [125.024498, 24.0], [137.097198, 20.0], [143.035294, 28.0], [143.050507, 21.0], [145.029907, 43.0], [151.003693, 314.0], [159.030106, 26.0], [161.0457, 71.0], [165.019608, 39.0], [177.019501, 41.0], [177.888397, 18.0], [179.056702, 23.0], [185.061493, 22.0], [187.041702, 26.0], [199.077805, 20.0], [225.150101, 309.0], [227.071793, 21.0], [231.777603, 18.0], [244.001999, 20.0], [271.061798, 525.0], [299.992004, 54.0], [300.999207, 69.0], [387.151886, 39.0], [387.202789, 999.0], [433.042206, 34.0], [433.166809, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 72.0205 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E3_NEG:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327178", "EXTRACTSCAN": "5639", "SCANS": "5639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9050000000-e3947ce6ad9d1235ae72"}, "peaks": [[59.012501, 684.0], [71.012497, 586.0], [71.099098, 36.0], [72.991798, 42.0], [75.0075, 116.0], [77.242203, 27.0], [85.028099, 63.0], [89.023102, 399.0], [115.873703, 26.0], [121.823898, 23.0], [130.911407, 25.0], [131.033203, 47.0], [145.224396, 23.0], [149.043594, 32.0], [153.847702, 23.0], [202.747604, 26.0], [203.054703, 64.0], [221.048294, 21.0], [221.065994, 999.0], [221.101898, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 545.5181 Da; putative annotation: Cer(d18:2_18:0) - N-[1.3-dihydroxyoctadeca-4.14-dien-2-yl]octadecanimidic acid; putative formula: C36H67NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "724.574000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:6689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327179", "EXTRACTSCAN": "5640", "SCANS": "5640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9411020000-1859944b8223cb2a5847"}, "peaks": [[59.013901, 999.0], [59.4314, 36.0], [62.502602, 37.0], [64.859398, 40.0], [71.013901, 602.0], [85.029503, 103.0], [89.024498, 658.0], [95.015099, 44.0], [99.851097, 40.0], [101.024597, 475.0], [113.024498, 287.0], [117.668503, 36.0], [119.035202, 275.0], [122.382797, 42.0], [131.035797, 44.0], [154.046402, 37.0], [179.058197, 50.0], [235.207703, 77.0], [253.217407, 113.0], [261.878998, 39.0], [265.254089, 77.0], [282.281311, 119.0], [283.264587, 118.0], [308.296112, 442.0], [324.291992, 83.0], [351.878693, 38.0], [514.504578, 76.0], [532.513123, 59.0], [562.51947, 635.0], [686.591797, 43.0], [724.570618, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 178.0475 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327180", "EXTRACTSCAN": "5641", "SCANS": "5641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07kr-6911010000-c9061577d6077eaf70ec"}, "peaks": [[59.012798, 511.0], [71.012901, 188.0], [73.215103, 80.0], [75.007599, 92.0], [85.028397, 151.0], [87.007599, 148.0], [89.023399, 999.0], [101.023399, 393.0], [105.017998, 128.0], [113.0233, 388.0], [119.033302, 176.0], [129.018097, 147.0], [131.0336, 231.0], [149.044205, 124.0], [159.029404, 127.0], [161.044693, 303.0], [171.074905, 84.0], [174.076401, 252.0], [176.055801, 88.0], [177.039993, 414.0], [179.055603, 291.0], [204.087906, 98.0], [207.050201, 207.0], [221.066101, 259.0], [222.430099, 113.0], [339.115204, 101.0], [353.108398, 89.0], [373.909485, 77.0], [375.151093, 116.0], [383.117798, 97.0], [519.155884, 537.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Losartan (delta mass: 422.1651 Da; putative annotation: N/A; putative formula: C15H26N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine91_Top10_NEG:scan:1214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327181", "EXTRACTSCAN": "5642", "SCANS": "5642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900400000-defcb31f95e4ecbdc318"}, "peaks": [[113.999199, 52.0], [127.001999, 43.0], [127.003304, 180.0], [127.0047, 429.0], [127.006104, 698.0], [127.007401, 769.0], [127.008797, 526.0], [127.010101, 276.0], [127.011497, 85.0], [145.986603, 42.0], [145.988297, 66.0], [145.990005, 64.0], [145.991699, 38.0], [155.0354, 81.0], [155.037201, 132.0], [155.039093, 150.0], [155.040894, 104.0], [155.042694, 54.0], [157.048096, 42.0], [157.050003, 144.0], [157.051895, 259.0], [157.053696, 355.0], [157.055603, 292.0], [157.057495, 174.0], [157.059296, 65.0], [179.079803, 40.0], [179.082001, 135.0], [179.084305, 243.0], [179.086594, 331.0], [179.088898, 271.0], [179.091095, 162.0], [179.093399, 61.0], [187.059601, 93.0], [187.061996, 166.0], [187.064499, 222.0], [187.066895, 173.0], [187.069305, 100.0], [335.123505, 81.0], [335.129303, 130.0], [335.135101, 139.0], [335.140991, 93.0], [335.14679, 47.0], [421.128693, 109.0], [421.136902, 369.0], [421.145111, 694.0], [421.15329, 999.0], [421.161499, 886.0], [421.169708, 544.0], [421.177887, 229.0], [421.186096, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 246.074 Da; putative annotation: N/A; putative formula: C10H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327182", "EXTRACTSCAN": "5643", "SCANS": "5643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6930000000-c3a8c6e46739b5f5dd21"}, "peaks": [[59.013599, 216.0], [71.010002, 18.0], [71.013802, 351.0], [72.992699, 12.0], [73.029404, 225.0], [81.0345, 20.0], [83.013702, 79.0], [83.017899, 11.0], [85.029297, 37.0], [87.008499, 35.0], [89.0243, 750.0], [89.028503, 12.0], [92.063499, 34.0], [92.982399, 10.0], [95.013901, 16.0], [97.029404, 169.0], [99.008598, 27.0], [101.017502, 24.0], [101.0243, 747.0], [101.031403, 17.0], [113.024399, 233.0], [115.040001, 50.0], [119.034897, 316.0], [125.024399, 38.0], [127.985901, 12.0], [131.034897, 52.0], [143.035004, 173.0], [149.045807, 40.0], [161.045395, 502.0], [161.059006, 22.0], [171.647003, 12.0], [179.056, 418.0], [179.071701, 24.0], [185.045395, 11.0], [209.936798, 11.0], [221.044495, 27.0], [221.051102, 18.0], [221.066605, 999.0], [263.076813, 67.0], [281.087311, 18.0], [323.099915, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 198.0892 Da; putative annotation: N/A; putative formula: C10H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327183", "EXTRACTSCAN": "5644", "SCANS": "5644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-5915000000-92ad7d31a8db8c6e56f3"}, "peaks": [[55.626999, 56.0], [56.406898, 59.0], [59.013599, 85.0], [60.710499, 53.0], [71.013702, 112.0], [72.934402, 74.0], [72.992996, 89.0], [74.466003, 59.0], [75.008598, 68.0], [76.670097, 56.0], [85.029297, 309.0], [87.406601, 69.0], [92.064102, 86.0], [95.013802, 120.0], [96.426804, 61.0], [99.008301, 124.0], [113.024399, 905.0], [115.704697, 59.0], [137.006104, 65.0], [153.091705, 363.0], [171.742706, 79.0], [175.024597, 224.0], [187.007904, 75.0], [193.0354, 225.0], [197.081604, 355.0], [293.159302, 267.0], [309.6539, 68.0], [342.655914, 68.0], [362.178589, 70.0], [373.065002, 131.0], [373.113892, 999.0], [373.149689, 92.0], [373.190186, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 779.4122 Da; putative annotation: N/A; putative formula: C50H57N3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "942.473000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327184", "EXTRACTSCAN": "5645", "SCANS": "5645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-2921100000-71e5db667e1962e19566"}, "peaks": [[71.012703, 172.0], [72.991898, 21.0], [73.028503, 36.0], [85.028397, 39.0], [87.007698, 14.0], [89.0233, 392.0], [95.012604, 12.0], [99.007698, 15.0], [101.023399, 203.0], [103.039001, 248.0], [113.023499, 125.0], [119.033997, 199.0], [127.039101, 26.0], [131.034195, 20.0], [143.034103, 44.0], [145.049805, 52.0], [149.044907, 13.0], [161.0448, 91.0], [163.060593, 999.0], [179.055801, 356.0], [247.082794, 595.0], [307.104309, 333.0], [427.145508, 46.0], [469.155914, 10.0], [487.167694, 243.0], [487.236511, 13.0], [896.467712, 66.0], [942.474426, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385832-01!5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 594.1592 Da; putative annotation: N/A; putative formula: C19H36N2O15P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_RA4_01_3150:scan:154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327185", "EXTRACTSCAN": "5646", "SCANS": "5646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0003190000-729a135d8831c1792e89"}, "peaks": [[238.069595, 12.0], [283.061005, 11.0], [297.076813, 31.0], [311.052185, 23.0], [325.074097, 49.0], [328.055908, 18.0], [337.071289, 15.0], [353.066406, 199.0], [354.071686, 14.0], [365.071899, 27.0], [383.078888, 106.0], [395.076385, 18.0], [407.072296, 10.0], [413.086212, 17.0], [473.110291, 92.0], [474.116791, 22.0], [503.119507, 80.0], [515.129272, 14.0], [575.140015, 14.0], [593.151611, 999.0], [594.154114, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 339.1618 Da; putative annotation: N/A; putative formula: C16H25N3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent2:scan:7734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327186", "EXTRACTSCAN": "5647", "SCANS": "5647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-7910100000-0878e0b1c252b7b752cf"}, "peaks": [[52.6534, 41.0], [59.012199, 41.0], [65.437897, 46.0], [71.012398, 89.0], [72.991501, 351.0], [75.007202, 418.0], [78.957298, 111.0], [85.027802, 306.0], [87.007004, 41.0], [92.191399, 110.0], [95.012199, 100.0], [100.986298, 72.0], [103.001999, 105.0], [113.022797, 999.0], [115.002197, 61.0], [116.9813, 153.0], [149.366699, 48.0], [156.959198, 55.0], [175.022903, 218.0], [193.034393, 189.0], [218.961502, 47.0], [277.216888, 62.0], [278.21991, 270.0], [330.173889, 84.0], [454.293793, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Glu (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_05:scan:3049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327187", "EXTRACTSCAN": "5648", "SCANS": "5648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1950000000-fe1917beb9ed0e806796"}, "peaks": [[58.065201, 41.0], [73.0392, 34.0], [74.024597, 311.0], [96.958298, 40.0], [102.053299, 176.0], [115.086304, 230.0], [128.034393, 531.0], [141.065704, 255.0], [145.098801, 226.0], [146.048904, 130.0], [159.076599, 456.0], [159.086807, 34.0], [185.057495, 547.0], [200.176193, 493.0], [203.065704, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 256.0949 Da; putative annotation: N/A; putative formula: C12H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:10368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327188", "EXTRACTSCAN": "5649", "SCANS": "5649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4953000000-90a4db59fbe18dbdd463"}, "peaks": [[53.527699, 44.0], [53.5289, 42.0], [59.013199, 86.0], [59.9921, 48.0], [63.617599, 48.0], [64.374298, 43.0], [64.677399, 44.0], [65.188202, 46.0], [71.006203, 48.0], [71.013199, 62.0], [81.216599, 48.0], [83.049797, 252.0], [87.0448, 56.0], [89.0242, 70.0], [89.092102, 49.0], [89.7146, 44.0], [91.9133, 104.0], [95.299004, 47.0], [97.973396, 50.0], [101.0243, 58.0], [109.029404, 106.0], [117.834602, 48.0], [121.029503, 330.0], [123.008904, 70.0], [123.045097, 50.0], [123.5625, 52.0], [125.574303, 51.0], [138.032394, 103.0], [147.045395, 91.0], [152.748306, 52.0], [161.024506, 67.0], [163.039902, 69.0], [165.055695, 210.0], [169.014206, 151.0], [174.956207, 85.0], [177.055801, 242.0], [178.027695, 83.0], [179.071304, 135.0], [193.050507, 494.0], [195.066696, 74.0], [195.102493, 78.0], [205.086807, 976.0], [206.090302, 181.0], [223.097504, 334.0], [265.102112, 55.0], [327.123688, 999.0], [328.126892, 195.0], [475.436401, 60.0], [489.1922, 85.0], [547.218689, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 270.088 Da; putative annotation: N/A; putative formula: C10H15N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:11087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327189", "EXTRACTSCAN": "5650", "SCANS": "5650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4639000000-e1ef9c1aea5e996ed869"}, "peaks": [[53.635799, 21.0], [56.0196, 21.0], [56.5783, 22.0], [59.013199, 73.0], [59.524399, 19.0], [62.047798, 21.0], [69.346802, 21.0], [71.013397, 38.0], [80.194099, 25.0], [83.049698, 217.0], [87.697899, 27.0], [89.024002, 32.0], [91.683701, 22.0], [93.034302, 38.0], [93.647301, 23.0], [101.060699, 87.0], [109.029503, 41.0], [112.985603, 27.0], [113.0243, 40.0], [121.029404, 284.0], [125.024399, 58.0], [131.790298, 25.0], [150.970795, 23.0], [169.007904, 27.0], [169.014694, 75.0], [174.955902, 144.0], [188.231506, 25.0], [189.092697, 81.0], [205.086899, 429.0], [206.0905, 58.0], [242.943893, 62.0], [300.999115, 36.0], [311.128906, 999.0], [311.146912, 35.0], [312.132599, 218.0], [393.065002, 24.0], [411.14389, 29.0], [431.1492, 64.0], [434.027893, 48.0], [503.284088, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 227.1255 Da; putative annotation: N/A; putative formula: C12H22NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S3_W1:scan:710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327190", "EXTRACTSCAN": "5651", "SCANS": "5651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-3e672380500181b51539"}, "peaks": [[59.013802, 49.0], [78.9198, 27.0], [80.916496, 45.0], [107.0373, 36.0], [108.045898, 26.0], [121.0467, 11.0], [121.053703, 71.0], [122.0616, 237.0], [127.051201, 28.0], [136.039307, 46.0], [138.056107, 130.0], [149.048706, 18.0], [150.056702, 873.0], [153.061493, 37.0], [154.124298, 46.0], [164.105194, 26.0], [166.051804, 229.0], [167.002594, 13.0], [167.083298, 19.0], [168.066696, 999.0], [168.098694, 19.0], [182.119202, 114.0], [194.089493, 28.0], [199.105606, 32.0], [211.136398, 65.0], [226.045807, 15.0], [226.073196, 15.0], [226.106995, 30.0], [231.059006, 23.0], [233.0896, 23.0], [240.999695, 23.0], [335.03241, 27.0], [395.055695, 49.0], [395.177002, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 144.8285 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.885000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327191", "EXTRACTSCAN": "5652", "SCANS": "5652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7913000000-f89876b977c83bf3be17"}, "peaks": [[50.900002, 66.0], [59.012798, 540.0], [61.987202, 99.0], [67.704498, 58.0], [71.012802, 408.0], [73.028603, 80.0], [78.958099, 130.0], [85.028297, 144.0], [87.007896, 366.0], [89.023399, 754.0], [95.014, 73.0], [101.023399, 344.0], [113.023598, 354.0], [116.059402, 56.0], [119.034103, 283.0], [125.023499, 123.0], [131.033905, 133.0], [143.033798, 151.0], [146.960495, 275.0], [159.029297, 86.0], [161.045105, 270.0], [162.554993, 62.0], [174.955399, 983.0], [179.055298, 90.0], [204.327499, 61.0], [226.987198, 150.0], [277.224792, 68.0], [280.002014, 159.0], [306.005188, 91.0], [323.098694, 999.0], [324.103485, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 400.1724 Da; putative annotation: N/A; putative formula: C24H24N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:10927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327192", "EXTRACTSCAN": "5653", "SCANS": "5653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4689000000-728106207b2eb7b66e93"}, "peaks": [[52.069801, 19.0], [55.837002, 19.0], [56.5942, 21.0], [58.496799, 20.0], [59.013199, 171.0], [62.0005, 18.0], [71.013397, 34.0], [76.037697, 19.0], [79.035896, 22.0], [79.049202, 20.0], [83.049797, 175.0], [89.024101, 55.0], [91.912804, 38.0], [91.915298, 33.0], [102.453796, 24.0], [108.912598, 23.0], [109.029404, 65.0], [112.768799, 22.0], [119.780602, 21.0], [121.029404, 289.0], [122.032898, 23.0], [135.044998, 28.0], [147.038696, 24.0], [147.045105, 99.0], [161.133408, 29.0], [165.056107, 27.0], [169.014099, 41.0], [179.071304, 105.0], [187.112701, 55.0], [195.065994, 54.0], [203.107895, 30.0], [205.086807, 804.0], [205.123596, 54.0], [206.0905, 107.0], [213.550705, 31.0], [223.134094, 71.0], [267.123413, 52.0], [320.878204, 26.0], [327.123596, 999.0], [328.127289, 176.0], [352.97821, 25.0], [394.35199, 24.0], [477.175598, 28.0], [727.298889, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 363.0791 Da; putative annotation: N/A; putative formula: C18H13N5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:8205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327193", "EXTRACTSCAN": "5654", "SCANS": "5654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2769100000-8bb68c29a433163680ac"}, "peaks": [[50.872299, 16.0], [57.869301, 18.0], [58.427601, 16.0], [71.0131, 22.0], [80.226799, 20.0], [81.0401, 20.0], [81.863197, 16.0], [83.049698, 158.0], [84.529099, 17.0], [89.024002, 52.0], [94.2584, 20.0], [109.029404, 64.0], [110.411797, 16.0], [115.803596, 22.0], [121.029297, 270.0], [123.015404, 17.0], [124.040398, 60.0], [125.1399, 19.0], [136.003906, 22.0], [137.657806, 18.0], [147.045197, 82.0], [148.048492, 21.0], [152.3974, 21.0], [153.979797, 18.0], [163.354507, 20.0], [168.029999, 274.0], [179.071304, 84.0], [192.770706, 19.0], [205.086807, 724.0], [206.090302, 86.0], [206.2099, 20.0], [212.020203, 107.0], [216.1595, 26.0], [217.087204, 26.0], [306.356415, 20.0], [327.123901, 999.0], [328.127014, 240.0], [336.115295, 22.0], [477.17569, 130.0], [478.179596, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 430.1835 Da; putative annotation: N/A; putative formula: C18H26N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:10289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327194", "EXTRACTSCAN": "5655", "SCANS": "5655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1359000000-efe8f69f421983506e5e"}, "peaks": [[83.049797, 227.0], [91.913399, 19.0], [109.029503, 64.0], [121.029404, 292.0], [122.0327, 24.0], [147.044998, 61.0], [179.070999, 57.0], [205.086807, 722.0], [206.090103, 74.0], [327.103394, 16.0], [327.123596, 999.0], [328.126892, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 119.9488 Da; putative annotation: N/A; putative formula: C6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.951000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_P:scan:524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327195", "EXTRACTSCAN": "5656", "SCANS": "5656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3190000000-e70d29360d5ecee2b6de"}, "peaks": [[61.987598, 16.0], [79.956703, 124.0], [80.9646, 157.0], [96.959801, 153.0], [124.007202, 10.0], [132.045502, 46.0], [152.895203, 11.0], [154.888794, 104.0], [164.917206, 11.0], [196.8853, 13.0], [203.002197, 29.0], [212.002304, 999.0], [213.005402, 59.0], [285.926392, 13.0], [331.954712, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 283.0882 Da; putative annotation: N/A; putative formula: C13H17NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Q:scan:1255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327196", "EXTRACTSCAN": "5657", "SCANS": "5657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4920000000-3e1ea63c5771ddff6f73"}, "peaks": [[57.0336, 26.0], [59.013, 98.0], [63.961601, 120.0], [71.0131, 110.0], [72.992401, 82.0], [75.008003, 22.0], [85.028999, 405.0], [89.023804, 32.0], [95.013496, 117.0], [99.0084, 33.0], [103.003601, 35.0], [113.024399, 999.0], [114.027702, 21.0], [115.0037, 64.0], [117.019302, 10.0], [129.019302, 26.0], [131.035004, 12.0], [133.014297, 29.0], [139.993805, 118.0], [141.001602, 448.0], [162.059799, 22.0], [174.129105, 29.0], [174.956406, 37.0], [175.024796, 172.0], [183.983704, 30.0], [238.091705, 25.0], [282.080688, 434.0], [283.08371, 25.0], [391.101715, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 169.1294 Da; putative annotation: N/A; putative formula: C10H19NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327197", "EXTRACTSCAN": "5658", "SCANS": "5658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4915000000-97001965aa53a007f7db"}, "peaks": [[57.0336, 12.0], [59.012901, 160.0], [61.987499, 39.0], [71.0131, 77.0], [72.992401, 177.0], [73.028801, 59.0], [79.956596, 80.0], [80.964699, 15.0], [85.0289, 120.0], [89.023903, 84.0], [95.013496, 41.0], [96.959801, 15.0], [99.008202, 14.0], [101.024002, 76.0], [103.003502, 97.0], [106.9804, 53.0], [113.024399, 347.0], [113.032303, 12.0], [114.027496, 12.0], [115.039497, 14.0], [124.007202, 309.0], [129.019608, 11.0], [131.035004, 92.0], [133.014603, 14.0], [142.065903, 24.0], [157.013901, 28.0], [158.978302, 13.0], [164.927307, 12.0], [175.024506, 36.0], [185.118896, 47.0], [186.056305, 30.0], [193.035294, 739.0], [194.038803, 30.0], [222.044495, 74.0], [236.059097, 12.0], [250.111298, 11.0], [252.053696, 42.0], [268.037598, 33.0], [283.062012, 89.0], [293.144287, 13.0], [343.213593, 12.0], [360.149689, 12.0], [361.152802, 26.0], [361.22229, 87.0], [362.16449, 999.0], [362.22641, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 200.1417 Da; putative annotation: N/A; putative formula: C11H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S3:scan:3615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327198", "EXTRACTSCAN": "5659", "SCANS": "5659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5901000000-9378cde66cece051ca0d"}, "peaks": [[53.6506, 20.0], [59.012299, 171.0], [60.901199, 23.0], [61.987, 52.0], [67.370102, 21.0], [69.213402, 62.0], [69.217003, 39.0], [71.012299, 183.0], [73.028099, 178.0], [79.692703, 20.0], [83.012398, 38.0], [86.236702, 20.0], [88.891296, 21.0], [89.023003, 178.0], [96.482002, 26.0], [97.028099, 109.0], [101.023003, 428.0], [113.022697, 32.0], [115.039101, 31.0], [115.791603, 24.0], [119.033501, 43.0], [143.034103, 83.0], [161.044495, 999.0], [161.108597, 22.0], [162.048096, 24.0], [179.055496, 322.0], [238.2108, 26.0], [263.077301, 130.0], [264.118713, 26.0], [341.109009, 348.0], [375.195312, 25.0], [523.642029, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 402.168 Da; putative annotation: N/A; putative formula: C22H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B1_blank_blank:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327199", "EXTRACTSCAN": "5660", "SCANS": "5660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q39-9511210000-166a71142021e82d4b34"}, "peaks": [[54.299702, 45.0], [55.017899, 43.0], [55.766399, 42.0], [59.006199, 36.0], [59.013199, 999.0], [59.016102, 62.0], [59.4216, 39.0], [61.650398, 42.0], [61.975899, 44.0], [68.430901, 41.0], [71.0131, 627.0], [71.5886, 39.0], [71.715202, 45.0], [73.028503, 58.0], [83.013496, 82.0], [85.028801, 101.0], [85.703598, 49.0], [87.008301, 52.0], [88.970001, 42.0], [89.0243, 356.0], [99.008301, 85.0], [101.024101, 465.0], [113.024597, 192.0], [119.034798, 65.0], [123.009598, 74.0], [138.032898, 469.0], [153.055496, 455.0], [200.182495, 56.0], [202.062805, 109.0], [203.071899, 64.0], [233.083496, 226.0], [273.194305, 51.0], [340.097687, 50.0], [359.118286, 78.0], [371.113586, 91.0], [373.129089, 287.0], [386.134705, 73.0], [404.151398, 204.0], [405.155212, 56.0], [419.168701, 715.0], [581.223328, 436.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 372.1575 Da; putative annotation: N/A; putative formula: C21H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C6_Hand_swab_Peach_Peach2:scan:1116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327200", "EXTRACTSCAN": "5661", "SCANS": "5661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kki-9815320000-c8c5895cc7979bed200c"}, "peaks": [[55.017899, 39.0], [57.033798, 38.0], [59.013302, 715.0], [71.0131, 475.0], [72.992699, 131.0], [73.029297, 59.0], [75.008499, 136.0], [83.013397, 52.0], [85.0289, 122.0], [87.008202, 44.0], [89.0243, 346.0], [101.024399, 186.0], [113.024696, 101.0], [119.034798, 39.0], [123.008202, 18.0], [124.0159, 19.0], [125.0242, 19.0], [131.035095, 36.0], [138.033096, 160.0], [139.039703, 94.0], [153.055801, 228.0], [161.024902, 40.0], [175.097198, 999.0], [187.039093, 64.0], [202.065308, 70.0], [203.071793, 47.0], [221.082306, 33.0], [225.115295, 48.0], [233.082703, 77.0], [326.078186, 17.0], [340.097504, 34.0], [341.103912, 114.0], [343.121887, 45.0], [355.116608, 67.0], [356.128815, 48.0], [358.105408, 72.0], [359.110504, 198.0], [371.110809, 98.0], [371.147308, 24.0], [373.128387, 191.0], [374.13559, 84.0], [386.134888, 59.0], [389.124207, 36.0], [389.162201, 242.0], [401.162109, 125.0], [404.151306, 107.0], [405.154907, 36.0], [419.168793, 472.0], [536.189209, 49.0], [551.219116, 590.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindoleacetic acid; LC-tDDA; CE10 (delta mass: 23.9806 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ar_neg:scan:206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327201", "EXTRACTSCAN": "5662", "SCANS": "5662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-2900000000-e34e9ed268978a538671"}, "peaks": [[51.813202, 163.0], [68.520401, 213.0], [97.465302, 252.0], [128.034195, 267.0], [146.044601, 999.0], [167.750504, 239.0], [168.026398, 855.0], [190.044006, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 220.0943 Da; putative annotation: N/A; putative formula: C9H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:10866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327202", "EXTRACTSCAN": "5663", "SCANS": "5663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5697000000-b65f6284e2d92fa20ada"}, "peaks": [[59.013199, 115.0], [64.118401, 23.0], [68.484596, 23.0], [71.013298, 29.0], [71.152298, 20.0], [72.617302, 20.0], [75.032097, 22.0], [83.049797, 439.0], [87.0448, 95.0], [89.024002, 62.0], [91.9123, 35.0], [91.914803, 37.0], [93.034302, 55.0], [93.652397, 21.0], [94.726402, 22.0], [101.0606, 22.0], [102.399002, 21.0], [109.029503, 36.0], [112.985703, 172.0], [113.024399, 28.0], [121.029404, 422.0], [122.0327, 36.0], [127.798103, 20.0], [165.128693, 26.0], [169.628799, 23.0], [177.688004, 22.0], [183.139008, 130.0], [184.142502, 26.0], [189.091904, 220.0], [205.086807, 483.0], [206.090607, 70.0], [209.984406, 23.0], [223.131393, 263.0], [227.129105, 24.0], [227.604797, 23.0], [249.110703, 540.0], [250.114395, 73.0], [255.312607, 24.0], [267.12149, 54.0], [278.780914, 22.0], [292.828308, 27.0], [311.110107, 28.0], [311.128693, 999.0], [312.132294, 271.0], [313.136688, 26.0], [339.255707, 27.0], [359.954102, 23.0], [432.919891, 24.0], [441.48999, 24.0], [443.171814, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lys-Phe (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:26_b3t2_blank:scan:523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327203", "EXTRACTSCAN": "5664", "SCANS": "5664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0890000000-b53452c5dba823e4624e"}, "peaks": [[91.054298, 15.0], [127.0868, 18.0], [144.113403, 717.0], [147.044205, 164.0], [164.070801, 150.0], [248.1763, 94.0], [292.166809, 999.0], [360.165985, 10.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 413.1482 Da; putative annotation: N/A; putative formula: C15H23N7O5S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:16:scan:3273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327204", "EXTRACTSCAN": "5665", "SCANS": "5665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0900000000-c981a919f495e5e90c06"}, "peaks": [[72.993401, 62.0], [87.818298, 10.0], [101.062202, 16.0], [116.036697, 12.0], [123.045998, 288.0], [137.024704, 23.0], [138.033203, 10.0], [151.039505, 999.0], [163.0392, 16.0], [165.041901, 15.0], [177.018005, 14.0], [179.033096, 746.0], [180.064606, 75.0], [181.049103, 13.0], [197.059998, 62.0], [205.013, 12.0], [207.028503, 18.0], [213.055099, 18.0], [225.055206, 56.0], [241.050598, 44.0], [467.026703, 10.0], [507.164307, 18.0], [551.155579, 94.0], [582.197876, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 213.0272 Da; putative annotation: N/A; putative formula: C8H7NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327205", "EXTRACTSCAN": "5666", "SCANS": "5666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9501000000-3d6b8e5553d8792f9a05"}, "peaks": [[54.806198, 185.0], [56.076, 147.0], [57.508099, 171.0], [59.0126, 999.0], [59.0149, 174.0], [61.9869, 570.0], [65.415604, 165.0], [71.012398, 846.0], [72.991501, 207.0], [79.5149, 184.0], [85.028099, 468.0], [87.111298, 162.0], [89.023102, 895.0], [92.1894, 166.0], [101.023003, 761.0], [111.147598, 181.0], [113.022903, 343.0], [119.033897, 409.0], [121.401703, 198.0], [137.059402, 310.0], [149.023605, 249.0], [161.045197, 224.0], [180.042694, 238.0], [181.049805, 389.0], [197.0448, 194.0], [223.147095, 197.0], [347.172089, 460.0], [372.995789, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 484.3175 Da; putative annotation: N/A; putative formula: C27H36N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327206", "EXTRACTSCAN": "5667", "SCANS": "5667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3900000000-854c6e520b94674c786c"}, "peaks": [[55.9286, 38.0], [55.9314, 29.0], [59.012402, 225.0], [61.9869, 61.0], [71.012299, 156.0], [72.9916, 516.0], [73.027802, 82.0], [81.7948, 35.0], [85.028099, 184.0], [89.023102, 183.0], [91.797501, 143.0], [91.803802, 72.0], [101.022903, 152.0], [103.001999, 176.0], [109.028, 57.0], [112.891403, 40.0], [113.023102, 402.0], [116.927002, 52.0], [123.044098, 61.0], [131.033798, 74.0], [133.012405, 48.0], [133.028198, 113.0], [134.034698, 38.0], [135.043793, 999.0], [136.047302, 105.0], [145.417694, 37.0], [151.038406, 66.0], [161.023193, 586.0], [162.026306, 56.0], [179.033707, 406.0], [193.0345, 353.0], [197.044693, 176.0], [230.709793, 38.0], [305.071106, 36.0], [408.783813, 40.0], [469.330902, 77.0], [602.823425, 47.0], [670.037781, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 96.0572 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:12059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327207", "EXTRACTSCAN": "5668", "SCANS": "5668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7916000000-010de88e2fd39dd056d6"}, "peaks": [[50.0392, 54.0], [54.3041, 54.0], [55.4823, 54.0], [55.928902, 61.0], [57.033901, 58.0], [59.6968, 55.0], [63.8036, 56.0], [64.386101, 58.0], [65.087997, 63.0], [69.811203, 58.0], [73.262703, 71.0], [73.2798, 52.0], [74.852203, 55.0], [78.506599, 59.0], [80.257004, 60.0], [80.270401, 57.0], [81.018898, 59.0], [83.8564, 64.0], [84.0998, 53.0], [84.768204, 62.0], [91.911598, 83.0], [91.914299, 193.0], [94.894798, 62.0], [95.050102, 117.0], [108.649902, 68.0], [113.0606, 327.0], [115.0765, 93.0], [121.065697, 85.0], [124.8125, 66.0], [125.096802, 80.0], [146.938797, 92.0], [147.081406, 102.0], [149.061005, 233.0], [152.968704, 72.0], [155.842499, 74.0], [167.570206, 74.0], [168.989395, 421.0], [173.030304, 67.0], [208.961502, 94.0], [217.454697, 82.0], [229.094299, 74.0], [277.142487, 87.0], [303.667908, 80.0], [315.160095, 999.0], [316.164398, 182.0], [360.037506, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 344.2924 Da; putative annotation: N/A; putative formula: C20H40O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327208", "EXTRACTSCAN": "5669", "SCANS": "5669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9201070000-c4611dd2531adb735755"}, "peaks": [[55.017502, 35.0], [57.033199, 39.0], [58.151299, 55.0], [59.009499, 15.0], [59.012501, 326.0], [61.9869, 17.0], [69.631599, 43.0], [71.008598, 14.0], [71.012497, 286.0], [72.9916, 26.0], [73.028099, 63.0], [78.957603, 40.0], [79.5784, 11.0], [83.012398, 27.0], [85.028099, 120.0], [87.0075, 16.0], [89.023003, 83.0], [95.012497, 30.0], [96.780701, 19.0], [97.2174, 10.0], [99.007202, 23.0], [101.023003, 120.0], [111.007301, 17.0], [113.022797, 84.0], [119.0336, 26.0], [122.928497, 10.0], [159.027893, 14.0], [161.044098, 62.0], [179.055496, 15.0], [361.295685, 241.0], [426.744812, 12.0], [447.921997, 11.0], [477.233887, 28.0], [506.091095, 12.0], [523.348389, 999.0], [523.43219, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307055 NP-000004(11) (delta mass: 83.9633 Da; putative annotation: N/A; putative formula: C3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_2:scan:4163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327209", "EXTRACTSCAN": "5670", "SCANS": "5670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0104290000-38345745c05b053a379b"}, "peaks": [[53.248001, 10.0], [62.569901, 30.0], [68.994598, 16.0], [112.984497, 39.0], [113.023804, 12.0], [140.781403, 13.0], [140.793304, 15.0], [144.043793, 16.0], [146.059906, 34.0], [156.925995, 10.0], [172.039902, 18.0], [190.050293, 60.0], [193.3181, 11.0], [311.054688, 20.0], [325.069885, 21.0], [353.065887, 248.0], [354.069794, 16.0], [365.066986, 14.0], [383.076599, 231.0], [384.078094, 21.0], [391.021698, 17.0], [395.072113, 17.0], [413.087189, 40.0], [425.086304, 46.0], [443.097198, 129.0], [444.099487, 16.0], [455.101105, 11.0], [473.108093, 87.0], [503.116486, 28.0], [545.131897, 17.0], [563.139587, 999.0], [564.143127, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hypoxanthine; LC-tDDA; CE10 (delta mass: 1.8598 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "136.891000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:Neg_6-mix_start-2:scan:3174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327210", "EXTRACTSCAN": "5671", "SCANS": "5671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-6900000000-ce89e97a1a2cdb4af2b0"}, "peaks": [[65.009102, 75.0], [66.004303, 21.0], [70.060402, 21.0], [87.922501, 12.0], [92.0233, 999.0], [92.918404, 76.0], [93.020897, 21.0], [93.027199, 78.0], [93.033096, 111.0], [93.044403, 11.0], [94.028397, 27.0], [94.915398, 32.0], [99.924896, 40.0], [108.898697, 68.0], [110.894798, 33.0], [122.893501, 17.0], [133.014999, 10.0], [134.865097, 10.0], [134.893997, 191.0], [135.030502, 798.0], [135.893906, 133.0], [136.033707, 67.0], [136.862106, 326.0], [136.8909, 509.0], [137.023804, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoraphanin (delta mass: 84.9772 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_48_st2a_FR_3h_5ul_ddms2:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327211", "EXTRACTSCAN": "5672", "SCANS": "5672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9100000000-d2c8c1b4d80ee69bbb6d"}, "peaks": [[52.578701, 18.0], [59.0126, 20.0], [60.706799, 19.0], [61.928902, 19.0], [61.987301, 137.0], [74.989799, 307.0], [75.636398, 19.0], [79.573997, 20.0], [79.9561, 165.0], [80.494301, 19.0], [95.596603, 22.0], [95.950996, 915.0], [96.958801, 999.0], [99.859001, 19.0], [107.398697, 20.0], [126.214996, 21.0], [136.938904, 37.0], [138.969604, 22.0], [155.069199, 21.0], [156.925293, 20.0], [176.900696, 19.0], [178.0168, 149.0], [179.147095, 20.0], [181.923904, 117.0], [191.945206, 22.0], [200.668793, 19.0], [203.733307, 18.0], [216.225601, 21.0], [217.977798, 21.0], [232.133804, 20.0], [339.495697, 19.0], [369.26059, 22.0], [372.041595, 195.0], [436.039398, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380511-01_C26H36O11_ (delta mass: 524.2253 Da; putative annotation: N/A; putative formula: C24H32N10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1047.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_GC5_01_8215:scan:332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327212", "EXTRACTSCAN": "5673", "SCANS": "5673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0100090000-983ddd481507f3ac1f6d"}, "peaks": [[123.008797, 25.0], [124.016098, 15.0], [125.023598, 19.0], [141.019196, 11.0], [151.003494, 40.0], [168.005707, 11.0], [169.014099, 61.0], [313.057007, 12.0], [523.219482, 999.0], [524.223877, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 93.4494 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327213", "EXTRACTSCAN": "5674", "SCANS": "5674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-c3aaf964b200f467bef4"}, "peaks": [[58.0284, 17.0], [79.955902, 120.0], [80.963799, 21.0], [96.9589, 59.0], [109.028198, 17.0], [122.036003, 28.0], [123.0439, 224.0], [124.047203, 21.0], [134.059601, 49.0], [135.043793, 13.0], [151.039001, 999.0], [152.042404, 97.0], [163.0392, 13.0], [165.042206, 249.0], [166.049805, 35.0], [167.046707, 13.0], [169.049698, 164.0], [170.052902, 16.0], [176.034195, 16.0], [178.050507, 52.0], [180.065704, 174.0], [181.018997, 36.0], [181.069199, 23.0], [183.065201, 17.0], [188.985504, 22.0], [190.0504, 36.0], [196.042999, 93.0], [249.007095, 159.0], [250.010101, 23.0], [251.001099, 11.0], [260.024292, 39.0], [262.9888, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 142.0033 Da; putative annotation: N/A; putative formula: C5H6N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_F:scan:717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327214", "EXTRACTSCAN": "5675", "SCANS": "5675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5900000000-c005e5df66bb9a6f923e"}, "peaks": [[51.908901, 18.0], [53.2099, 21.0], [59.013, 220.0], [59.236301, 23.0], [63.529598, 25.0], [71.013397, 100.0], [72.992401, 303.0], [73.029198, 112.0], [73.971001, 24.0], [79.472397, 22.0], [85.028999, 202.0], [89.0243, 104.0], [100.000801, 25.0], [101.024803, 109.0], [103.003998, 169.0], [113.0243, 424.0], [113.179497, 23.0], [131.035706, 152.0], [154.947006, 33.0], [157.015106, 37.0], [166.992401, 34.0], [175.026505, 37.0], [193.0354, 999.0], [198.936905, 52.0], [210.981903, 27.0], [310.813995, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 336.23 Da; putative annotation: N/A; putative formula: C20H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327215", "EXTRACTSCAN": "5676", "SCANS": "5676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-2709000000-8c88a8bd450e44338124"}, "peaks": [[59.013599, 38.0], [71.013802, 33.0], [75.0084, 19.0], [85.029404, 121.0], [87.008301, 11.0], [95.013702, 38.0], [99.008698, 41.0], [103.003601, 37.0], [113.0243, 505.0], [117.018997, 19.0], [129.018799, 13.0], [157.014099, 12.0], [175.024597, 253.0], [335.100586, 10.0], [335.222809, 999.0], [511.25119, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 358.1008 Da; putative annotation: N/A; putative formula: C16H23O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327216", "EXTRACTSCAN": "5677", "SCANS": "5677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-040c-2930100000-b5f2427f780185cd39e2"}, "peaks": [[59.0135, 58.0], [60.727299, 30.0], [62.288399, 34.0], [62.7766, 37.0], [71.013603, 88.0], [71.050301, 35.0], [72.993202, 40.0], [76.141403, 31.0], [77.325302, 31.0], [82.026497, 35.0], [84.990501, 56.0], [85.029602, 101.0], [88.745399, 34.0], [92.0644, 44.0], [95.013802, 71.0], [99.008499, 76.0], [103.003799, 103.0], [108.749603, 36.0], [109.066399, 36.0], [112.985603, 160.0], [113.024498, 999.0], [113.0308, 21.0], [119.050499, 62.0], [133.014496, 35.0], [145.528107, 44.0], [154.996307, 191.0], [157.102203, 46.0], [159.118103, 80.0], [165.814407, 39.0], [173.195099, 36.0], [175.024902, 501.0], [175.112701, 273.0], [192.972504, 43.0], [193.035095, 839.0], [193.051895, 56.0], [215.017197, 300.0], [219.1008, 59.0], [221.1194, 164.0], [230.452301, 37.0], [243.0121, 90.0], [284.041992, 41.0], [289.105896, 653.0], [305.321899, 36.0], [397.150208, 353.0], [419.131287, 250.0], [449.512909, 38.0], [465.138092, 269.0], [533.177124, 57.0], [533.29657, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 103.0274 Da; putative annotation: N/A; putative formula: C3H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "606.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327217", "EXTRACTSCAN": "5678", "SCANS": "5678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1901000000-9bc0c6f5419907d99573"}, "peaks": [[59.0135, 30.0], [71.013802, 44.0], [73.029404, 60.0], [74.024597, 19.0], [83.013802, 21.0], [89.0243, 86.0], [97.029404, 54.0], [101.024399, 202.0], [102.0196, 999.0], [113.0243, 36.0], [115.039803, 21.0], [119.034897, 50.0], [143.035004, 75.0], [161.045502, 532.0], [179.056, 229.0], [221.066605, 120.0], [263.076996, 56.0], [281.087799, 43.0], [341.108704, 38.0], [383.119507, 213.0], [425.129608, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 328.0777 Da; putative annotation: N/A; putative formula: C11H16N6O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327218", "EXTRACTSCAN": "5679", "SCANS": "5679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2090000000-66375ce908a2bdc106b6"}, "peaks": [[53.5149, 18.0], [55.175098, 16.0], [60.576599, 19.0], [71.373299, 20.0], [71.879501, 21.0], [77.724701, 20.0], [79.957199, 32.0], [80.965103, 39.0], [92.0625, 48.0], [97.832298, 24.0], [113.0243, 25.0], [142.351501, 27.0], [200.788498, 21.0], [212.002304, 999.0], [213.005905, 60.0], [213.998795, 28.0], [292.312012, 24.0], [305.036499, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 293.163 Da; putative annotation: N/A; putative formula: C16H23NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327219", "EXTRACTSCAN": "5680", "SCANS": "5680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5940000000-0906906031651e93c55b"}, "peaks": [[53.046101, 11.0], [53.5965, 13.0], [59.013699, 94.0], [71.013702, 82.0], [72.993103, 21.0], [75.008499, 34.0], [82.5224, 13.0], [83.531799, 11.0], [85.024902, 20.0], [85.029503, 272.0], [87.008598, 26.0], [92.060898, 20.0], [92.066101, 18.0], [94.092796, 14.0], [95.013802, 81.0], [97.065697, 223.0], [99.008698, 82.0], [103.003799, 65.0], [113.024498, 999.0], [113.0327, 28.0], [115.003799, 31.0], [117.019096, 34.0], [129.019501, 36.0], [140.1082, 191.0], [157.014496, 30.0], [161.841705, 12.0], [175.024704, 233.0], [216.999802, 13.0], [218.565201, 15.0], [248.165695, 679.0], [292.156189, 58.0], [292.186493, 15.0], [468.185303, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 362.1264 Da; putative annotation: N/A; putative formula: C21H18N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327220", "EXTRACTSCAN": "5681", "SCANS": "5681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-ed4438320c45f586753b"}, "peaks": [[59.630699, 11.0], [60.529999, 12.0], [61.0569, 14.0], [64.789803, 11.0], [72.456802, 13.0], [73.9338, 13.0], [77.936401, 13.0], [79.956902, 25.0], [80.965103, 40.0], [131.098297, 13.0], [131.3871, 16.0], [131.921005, 19.0], [211.981003, 21.0], [211.985703, 14.0], [212.002197, 999.0], [212.022995, 17.0], [213.999207, 32.0], [245.014496, 16.0], [403.538391, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 392.0716 Da; putative annotation: N/A; putative formula: C22H16O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327221", "EXTRACTSCAN": "5682", "SCANS": "5682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0091000000-d57b3422b31aa7eed094"}, "peaks": [[59.013401, 10.0], [79.9571, 28.0], [80.965103, 39.0], [85.029099, 19.0], [92.063004, 12.0], [113.024399, 69.0], [175.0242, 21.0], [193.050598, 20.0], [212.002304, 999.0], [369.028198, 91.0], [369.082306, 64.0], [391.0625, 14.0], [427.218994, 11.0], [428.223114, 20.0], [604.253113, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 196.1062 Da; putative annotation: N/A; putative formula: C7H12N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327222", "EXTRACTSCAN": "5683", "SCANS": "5683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3902110000-323df529fe4c358febee"}, "peaks": [[51.261799, 16.0], [54.220501, 15.0], [59.013, 125.0], [59.444401, 14.0], [61.971199, 16.0], [67.1987, 15.0], [68.969002, 14.0], [71.0131, 111.0], [81.638901, 14.0], [83.012901, 54.0], [85.028603, 33.0], [87.007896, 180.0], [89.023598, 109.0], [97.028503, 18.0], [101.023598, 123.0], [113.023697, 176.0], [114.091202, 16.0], [115.075699, 999.0], [119.034203, 41.0], [125.023399, 19.0], [129.018799, 23.0], [129.091507, 194.0], [139.075699, 31.0], [141.018707, 20.0], [143.034302, 67.0], [157.086594, 57.0], [161.045197, 80.0], [162.739594, 17.0], [179.055695, 70.0], [180.878799, 19.0], [197.945496, 18.0], [207.048004, 16.0], [211.924393, 17.0], [217.108093, 34.0], [277.129395, 16.0], [300.101288, 25.0], [323.098999, 183.0], [338.890411, 19.0], [341.109314, 375.0], [356.125214, 19.0], [439.182495, 290.0], [507.203308, 191.0], [518.314392, 17.0], [519.203186, 81.0], [537.214722, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 128.0471 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327223", "EXTRACTSCAN": "5684", "SCANS": "5684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006y-9507100000-d96a4513e8f9d9d467b2"}, "peaks": [[54.214001, 39.0], [59.012699, 125.0], [62.341599, 45.0], [64.489304, 42.0], [71.012802, 177.0], [83.012901, 125.0], [85.028297, 55.0], [87.007698, 108.0], [89.023399, 223.0], [92.930298, 50.0], [96.958702, 52.0], [98.564003, 43.0], [99.044098, 826.0], [101.023399, 129.0], [113.0233, 317.0], [119.033897, 132.0], [121.324799, 46.0], [124.641197, 48.0], [125.023102, 50.0], [143.034103, 103.0], [155.703201, 44.0], [161.044693, 113.0], [179.055206, 173.0], [209.219894, 45.0], [211.072906, 49.0], [297.817596, 48.0], [303.48999, 48.0], [303.508514, 94.0], [323.097992, 384.0], [341.108185, 999.0], [350.782013, 46.0], [423.149689, 184.0], [423.184998, 82.0], [457.251495, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 394.1988 Da; putative annotation: N/A; putative formula: C21H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327224", "EXTRACTSCAN": "5685", "SCANS": "5685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-6923000000-c578fe32d03fe50554a8"}, "peaks": [[54.657101, 62.0], [57.033501, 93.0], [57.9249, 50.0], [81.365402, 53.0], [85.028397, 999.0], [86.369598, 56.0], [91.917397, 60.0], [94.629402, 62.0], [100.519699, 60.0], [105.333298, 56.0], [115.349899, 58.0], [122.518799, 64.0], [123.098396, 61.0], [129.018204, 152.0], [133.028198, 60.0], [135.0439, 66.0], [147.029205, 119.0], [154.702698, 52.0], [161.721893, 58.0], [163.4189, 56.0], [170.638794, 54.0], [177.018494, 74.0], [178.134796, 53.0], [179.034195, 269.0], [188.973801, 53.0], [191.018906, 707.0], [199.497894, 61.0], [207.728195, 56.0], [209.029602, 149.0], [222.845795, 68.0], [225.110001, 63.0], [248.358002, 63.0], [250.574997, 59.0], [290.691193, 58.0], [329.138702, 584.0], [377.160187, 180.0], [393.107208, 120.0], [470.5289, 64.0], [507.794708, 63.0], [551.418274, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 222.0737 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-3-421_IR02_065:scan:5184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327225", "EXTRACTSCAN": "5686", "SCANS": "5686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-3309040000-735db47181164fecf499"}, "peaks": [[50.1404, 10.0], [54.8036, 12.0], [59.013302, 35.0], [71.013496, 71.0], [89.019402, 27.0], [89.024399, 199.0], [96.130898, 15.0], [101.024696, 55.0], [113.024696, 74.0], [114.678101, 15.0], [119.035004, 100.0], [123.898598, 13.0], [124.045197, 13.0], [161.045898, 33.0], [178.975006, 16.0], [179.055801, 86.0], [192.377304, 14.0], [296.967499, 14.0], [305.153687, 18.0], [306.479004, 14.0], [341.1091, 999.0], [353.75, 15.0], [503.162598, 533.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 262.1414 Da; putative annotation: N/A; putative formula: C12H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327226", "EXTRACTSCAN": "5687", "SCANS": "5687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2910000000-8e37fcbd6779c6b9adc9"}, "peaks": [[70.028, 13.0], [71.0485, 15.0], [80.048897, 13.0], [81.032898, 65.0], [82.028198, 385.0], [82.952499, 44.0], [84.0075, 12.0], [84.0438, 35.0], [84.949501, 125.0], [85.027802, 47.0], [92.048897, 44.0], [94.028198, 121.0], [95.012299, 12.0], [98.059402, 14.0], [99.043503, 12.0], [101.022697, 11.0], [107.036003, 38.0], [108.0439, 860.0], [109.027901, 19.0], [110.023102, 33.0], [110.059601, 43.0], [111.0438, 17.0], [112.038803, 247.0], [124.038803, 73.0], [125.095703, 182.0], [126.054497, 50.0], [130.031906, 17.0], [136.039001, 999.0], [146.080902, 150.0], [147.058105, 12.0], [187.096603, 187.0], [198.039795, 166.0], [198.112106, 13.0], [217.118896, 37.0], [261.134186, 228.0], [277.122498, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 238.1055 Da; putative annotation: N/A; putative formula: C9H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:1464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327227", "EXTRACTSCAN": "5688", "SCANS": "5688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-da9c27e51f7acd4499ba"}, "peaks": [[69.8405, 22.0], [73.0289, 100.0], [87.008499, 29.0], [88.232201, 28.0], [93.033798, 229.0], [99.008102, 41.0], [111.044296, 155.0], [112.984802, 234.0], [129.019104, 39.0], [137.0233, 83.0], [155.033707, 102.0], [173.028305, 27.0], [173.044495, 999.0], [173.537003, 240.0], [173.555695, 51.0], [174.047897, 40.0], [175.025208, 38.0], [181.708893, 27.0], [236.951096, 50.0], [287.572205, 25.0], [306.957489, 46.0], [404.310699, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 342.1164 Da; putative annotation: N/A; putative formula: C12H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_E12:scan:86", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327228", "EXTRACTSCAN": "5689", "SCANS": "5689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0901000000-45b440ee2892057aa5f0"}, "peaks": [[59.013, 29.0], [71.013298, 47.0], [85.028603, 10.0], [89.023804, 24.0], [96.992699, 10.0], [101.024399, 22.0], [113.0242, 25.0], [121.029404, 19.0], [123.008499, 19.0], [124.016197, 16.0], [125.024399, 20.0], [137.024002, 35.0], [138.031998, 70.0], [139.003098, 13.0], [139.039703, 41.0], [153.018204, 14.0], [153.055801, 117.0], [166.999405, 39.0], [167.034805, 18.0], [168.005707, 33.0], [175.097397, 15.0], [181.015106, 36.0], [182.022202, 382.0], [183.029907, 360.0], [196.037704, 107.0], [197.045593, 999.0], [211.061295, 163.0], [225.040604, 16.0], [239.055801, 27.0], [251.055695, 12.0], [299.077789, 14.0], [312.048615, 13.0], [315.07019, 14.0], [326.063385, 18.0], [327.072205, 270.0], [341.087891, 177.0], [539.140808, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybenzaldehyde (delta mass: 30.0575 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327229", "EXTRACTSCAN": "5690", "SCANS": "5690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-8900000000-a7460d0d470814997c39"}, "peaks": [[59.014301, 189.0], [65.039497, 80.0], [77.039001, 498.0], [79.056198, 197.0], [91.018303, 47.0], [92.0252, 999.0], [93.021599, 214.0], [93.035202, 880.0], [105.0345, 733.0], [107.050301, 663.0], [108.037201, 51.0], [121.028198, 325.0], [121.041, 54.0], [122.0457, 272.0], [135.053696, 172.0], [151.044495, 61.0], [151.057098, 485.0], [151.087097, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 238.1303 Da; putative annotation: N/A; putative formula: C14H23O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060125:scan:2202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327230", "EXTRACTSCAN": "5691", "SCANS": "5691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-4103ac607111127cc103"}, "peaks": [[113.024399, 42.0], [121.186699, 10.0], [122.045898, 10.0], [131.034805, 56.0], [131.446503, 13.0], [131.449295, 10.0], [131.470306, 10.0], [131.478104, 26.0], [131.4841, 27.0], [131.4888, 24.0], [131.494705, 33.0], [131.502808, 16.0], [131.508102, 36.0], [131.514801, 11.0], [131.566299, 12.0], [157.013596, 13.0], [163.024994, 24.0], [175.024796, 77.0], [193.035095, 999.0], [224.483704, 10.0], [255.065994, 118.0], [255.159195, 15.0], [294.700104, 11.0], [383.170013, 229.0], [415.056702, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 480.1661 Da; putative annotation: N/A; putative formula: C22H29N2O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D115_NEG:scan:2120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327231", "EXTRACTSCAN": "5692", "SCANS": "5692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3906000000-49ae9366892c85fa9309"}, "peaks": [[59.8508, 10.0], [71.013397, 50.0], [72.016602, 13.0], [72.992599, 15.0], [75.008202, 45.0], [85.029099, 375.0], [86.032402, 62.0], [87.008102, 40.0], [87.033203, 21.0], [89.023804, 15.0], [95.013496, 187.0], [96.016602, 45.0], [99.0084, 137.0], [100.011299, 19.0], [101.012497, 11.0], [103.003304, 52.0], [107.037102, 27.0], [113.024002, 999.0], [114.027298, 233.0], [115.003098, 19.0], [115.027802, 93.0], [117.018501, 45.0], [118.022202, 12.0], [129.0186, 36.0], [150.055496, 471.0], [151.052505, 13.0], [151.058899, 181.0], [152.060196, 37.0], [157.013504, 20.0], [173.464005, 14.0], [175.024307, 216.0], [176.027603, 73.0], [177.028595, 61.0], [241.999893, 11.0], [279.616608, 10.0], [326.087189, 714.0], [327.09079, 583.0], [328.09259, 669.0], [419.266113, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.842 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.898000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_C11:scan:68", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327232", "EXTRACTSCAN": "5693", "SCANS": "5693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8910000000-2e0b7b1fd63b0b91ac1b"}, "peaks": [[59.0131, 717.0], [59.5103, 131.0], [71.013298, 481.0], [78.958702, 447.0], [81.300301, 172.0], [85.029404, 173.0], [87.008102, 165.0], [89.0242, 999.0], [90.027298, 275.0], [96.969498, 212.0], [99.008598, 163.0], [101.0242, 567.0], [102.027603, 309.0], [111.008904, 268.0], [113.024498, 350.0], [114.028297, 210.0], [115.022598, 141.0], [143.879196, 184.0], [161.045807, 305.0], [161.957504, 604.0], [162.048996, 272.0], [162.077301, 749.0], [191.020401, 211.0], [211.203705, 165.0], [218.406403, 155.0], [222.071594, 200.0], [243.378098, 150.0], [262.070312, 185.0], [339.527405, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neophellamuretin (delta mass: 230.0405 Da; putative annotation: N/A; putative formula: C7H13N4O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327233", "EXTRACTSCAN": "5694", "SCANS": "5694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0119000000-3b85dbf0ec193566d2e8"}, "peaks": [[63.2201, 15.0], [63.8493, 14.0], [69.586403, 16.0], [110.270401, 16.0], [122.949203, 17.0], [135.742996, 16.0], [151.075607, 26.0], [193.086105, 278.0], [201.054703, 24.0], [219.065903, 87.0], [220.075104, 24.0], [242.057007, 23.0], [247.060699, 133.0], [269.042389, 47.0], [283.134308, 29.0], [311.128113, 90.0], [327.123901, 999.0], [337.106415, 28.0], [351.123596, 98.0], [355.118988, 992.0], [369.134399, 51.0], [376.645294, 20.0], [377.101013, 19.0], [489.175293, 83.0], [517.172729, 47.0], [562.006226, 17.0], [568.468018, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piperolactam B (delta mass: 317.0664 Da; putative annotation: N/A; putative formula: C12H16NO7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:2059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327234", "EXTRACTSCAN": "5695", "SCANS": "5695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-2e952e09bca70c61ae0e"}, "peaks": [[109.863998, 10.0], [201.180496, 11.0], [264.03009, 412.0], [279.053497, 394.0], [294.077087, 999.0], [430.643188, 10.0], [606.551575, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:1404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327235", "EXTRACTSCAN": "5696", "SCANS": "5696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0590000000-16ceeabcc0c63ac866ea"}, "peaks": [[81.032898, 36.0], [83.012703, 11.0], [93.033302, 15.0], [119.049004, 92.0], [123.0439, 112.0], [125.023003, 46.0], [159.0439, 20.0], [167.033997, 556.0], [179.034393, 13.0], [187.038803, 32.0], [201.055099, 130.0], [205.086502, 12.0], [229.0504, 999.0], [273.041412, 44.0], [273.076599, 300.0], [273.206696, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 145.0744 Da; putative annotation: N/A; putative formula: C6H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085520:20190429-ZJM-N-ZJM-1:scan:416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327236", "EXTRACTSCAN": "5697", "SCANS": "5697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0509100000-2850508d105cefac2f01"}, "peaks": [[101.0252, 14.0], [113.024498, 27.0], [119.035301, 63.0], [131.034897, 10.0], [143.035202, 14.0], [144.067307, 300.0], [149.046295, 10.0], [161.046005, 35.0], [179.057297, 120.0], [340.013214, 17.0], [341.109192, 999.0], [486.183411, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 894.2318 Da; putative annotation: N/A; putative formula: C47H38N6O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1235.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-4_Neg_high:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327237", "EXTRACTSCAN": "5698", "SCANS": "5698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0119000000-9e376d2ab75139507cbe"}, "peaks": [[113.022499, 17.0], [113.023201, 22.0], [113.023804, 18.0], [119.033897, 18.0], [143.032898, 18.0], [143.033798, 23.0], [143.034698, 17.0], [161.042496, 17.0], [161.043594, 26.0], [161.044693, 24.0], [179.051102, 33.0], [179.052399, 74.0], [179.053696, 118.0], [179.054993, 130.0], [179.056305, 88.0], [179.057602, 45.0], [237.083694, 20.0], [237.085693, 59.0], [237.087708, 104.0], [237.0896, 140.0], [237.091599, 115.0], [237.093506, 68.0], [237.095505, 24.0], [341.083588, 16.0], [341.087006, 25.0], [341.090302, 26.0], [341.093689, 58.0], [341.097107, 196.0], [341.100494, 504.0], [341.103912, 837.0], [341.1073, 999.0], [341.110596, 724.0], [341.114014, 401.0], [341.117401, 122.0], [341.120789, 30.0], [513.1297, 39.0], [513.135986, 69.0], [513.142212, 94.0], [513.148376, 77.0], [513.154724, 46.0], [513.160889, 17.0], [610.937073, 21.0], [610.94519, 19.0], [617.144409, 41.0], [617.15271, 69.0], [617.160889, 85.0], [617.169128, 63.0], [617.177429, 35.0], [759.126404, 22.0], [759.137573, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 722.193 Da; putative annotation: N/A; putative formula: C52H26N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1063.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-2_Neg_high:scan:263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327238", "EXTRACTSCAN": "5699", "SCANS": "5699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109000000-22c898dba6434d0f2911"}, "peaks": [[113.022697, 18.0], [113.0233, 25.0], [113.024002, 21.0], [119.033302, 15.0], [119.033997, 18.0], [143.033096, 16.0], [143.033997, 18.0], [161.042694, 22.0], [161.043793, 34.0], [161.044907, 31.0], [161.046005, 19.0], [179.051407, 29.0], [179.052704, 67.0], [179.054001, 108.0], [179.055298, 119.0], [179.056595, 81.0], [179.0578, 42.0], [199.000595, 15.0], [341.084106, 18.0], [341.087494, 25.0], [341.090912, 21.0], [341.094208, 53.0], [341.097595, 203.0], [341.101013, 517.0], [341.104401, 855.0], [341.107788, 999.0], [341.111206, 712.0], [341.114502, 391.0], [341.117889, 124.0], [341.121307, 38.0], [341.124695, 17.0], [379.046814, 15.0], [379.050812, 58.0], [379.054688, 163.0], [379.058685, 276.0], [379.062592, 350.0], [379.066589, 270.0], [379.070587, 159.0], [379.074493, 54.0], [379.078491, 14.0], [439.068207, 24.0], [439.07309, 36.0], [439.078003, 34.0], [439.083008, 22.0], [721.150696, 39.0], [721.161072, 84.0], [721.171509, 132.0], [721.181885, 136.0], [721.192322, 89.0], [721.202698, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Afzelechin 7-glucoside (delta mass: 482.1694 Da; putative annotation: N/A; putative formula: C18H26N8O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_GC9_01_8420:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327239", "EXTRACTSCAN": "5700", "SCANS": "5700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0290100000-b24e96f0c7486856a560"}, "peaks": [[97.028702, 15.0], [123.042397, 13.0], [125.020699, 23.0], [129.435394, 14.0], [135.043594, 13.0], [137.023102, 131.0], [138.028793, 24.0], [151.035995, 17.0], [161.021301, 26.0], [165.010895, 12.0], [179.031296, 19.0], [181.049606, 10.0], [187.075104, 31.0], [189.048996, 16.0], [205.083405, 36.0], [227.072906, 12.0], [229.083099, 33.0], [231.069901, 13.0], [255.065903, 22.0], [273.076111, 999.0], [274.076599, 73.0], [287.088715, 11.0], [297.077087, 11.0], [298.07959, 14.0], [299.074493, 35.0], [315.08429, 10.0], [327.095001, 13.0], [435.1297, 234.0], [436.130798, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of protirelin CollisionEnergy:102040 (delta mass: 35.9777 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_B9_n:scan:20", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327240", "EXTRACTSCAN": "5701", "SCANS": "5701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0492000000-8a95c29b05608c1fd01d"}, "peaks": [[58.028599, 49.0], [67.0289, 51.0], [93.044601, 11.0], [96.9589, 34.0], [108.055603, 157.0], [113.070999, 19.0], [124.0392, 11.0], [127.0504, 46.0], [132.055801, 218.0], [132.060898, 11.0], [135.055405, 18.0], [153.066193, 11.0], [160.087494, 11.0], [167.0457, 197.0], [179.0457, 39.0], [189.114395, 31.0], [203.093704, 999.0], [204.078003, 14.0], [219.088806, 17.0], [233.104507, 52.0], [247.084106, 390.0], [263.115601, 104.0], [343.153687, 57.0], [361.164307, 363.0], [397.2276, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 428.2404 Da; putative annotation: N/A; putative formula: C27H32N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:3401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327241", "EXTRACTSCAN": "5702", "SCANS": "5702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0829-9600010000-1b9e4c60b297c64a946a"}, "peaks": [[57.0345, 84.0], [59.013901, 999.0], [68.995903, 609.0], [71.013901, 588.0], [73.029404, 255.0], [83.014099, 162.0], [85.029404, 159.0], [89.024498, 542.0], [91.458199, 163.0], [91.464104, 219.0], [98.939301, 102.0], [99.008797, 140.0], [101.024803, 504.0], [112.985703, 536.0], [113.024498, 217.0], [119.035698, 107.0], [131.035202, 139.0], [149.045898, 244.0], [161.045593, 276.0], [164.597305, 93.0], [165.092194, 542.0], [174.578796, 86.0], [191.0569, 92.0], [202.821899, 103.0], [207.102493, 103.0], [238.628296, 114.0], [344.130493, 96.0], [391.559387, 105.0], [399.240601, 118.0], [408.648499, 99.0], [524.132324, 112.0], [531.281799, 322.0], [547.346619, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic Acid (delta mass: 482.0684 Da; putative annotation: N/A; putative formula: C24H20O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327242", "EXTRACTSCAN": "5703", "SCANS": "5703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-1596000000-5d5ac261ae4900962208"}, "peaks": [[55.9566, 50.0], [56.378899, 48.0], [61.755901, 47.0], [70.755096, 55.0], [95.013603, 54.0], [99.880302, 58.0], [107.3731, 77.0], [117.0345, 99.0], [125.024696, 65.0], [128.987701, 58.0], [145.029404, 176.0], [167.108307, 69.0], [169.029999, 63.0], [173.024506, 170.0], [173.0392, 63.0], [185.024597, 89.0], [189.018799, 70.0], [201.019302, 105.0], [203.034607, 96.0], [229.014008, 185.0], [249.041, 113.0], [257.01001, 70.0], [275.019501, 498.0], [283.997589, 93.0], [299.019897, 424.0], [299.990601, 95.0], [300.99881, 999.0], [340.684113, 72.0], [341.030212, 104.0], [343.006104, 77.0], [505.662811, 80.0], [520.334229, 81.0], [779.207886, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 314.1 Da; putative annotation: N/A; putative formula: C14H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run279:scan:1820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327243", "EXTRACTSCAN": "5704", "SCANS": "5704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0950100000-b5b92a56b1b5b827d27c"}, "peaks": [[81.034599, 32.0], [83.014, 14.0], [93.034599, 49.0], [94.038002, 19.0], [119.050301, 71.0], [120.053703, 39.0], [123.045303, 245.0], [124.048599, 108.0], [125.024498, 139.0], [126.027901, 51.0], [135.045197, 10.0], [149.024506, 15.0], [151.003799, 22.0], [152.007095, 11.0], [167.035004, 999.0], [168.038406, 566.0], [179.035095, 106.0], [180.038498, 77.0], [189.055893, 11.0], [202.078796, 51.0], [230.090302, 14.0], [256.069794, 13.0], [273.076813, 461.0], [274.0802, 933.0], [435.129303, 20.0], [436.13269, 380.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 3.4389 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "149.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S053:scan:7366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327244", "EXTRACTSCAN": "5705", "SCANS": "5705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-ba065dbeae5ec9c52e87"}, "peaks": [[116.0494, 272.0], [118.029099, 183.0], [131.039093, 216.0], [140.045395, 200.0], [144.045197, 999.0], [145.049103, 156.0], [146.056198, 253.0], [146.065796, 126.0], [147.064697, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 196.0365 Da; putative annotation: N/A; putative formula: C3H9N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-ACR24e:scan:4808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327245", "EXTRACTSCAN": "5706", "SCANS": "5706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9651000000-3836cce73da5f346b13d"}, "peaks": [[57.033001, 59.0], [59.0121, 148.0], [71.012199, 73.0], [84.020203, 43.0], [85.027702, 999.0], [85.032898, 58.0], [87.007103, 33.0], [89.022598, 117.0], [92.188797, 47.0], [96.958397, 77.0], [101.022697, 55.0], [111.007202, 99.0], [113.022903, 47.0], [119.033203, 39.0], [123.043297, 76.0], [129.017502, 91.0], [133.012802, 83.0], [147.028198, 101.0], [151.0383, 42.0], [163.111694, 61.0], [168.865295, 27.0], [173.007996, 37.0], [177.018005, 32.0], [179.054993, 34.0], [191.018402, 455.0], [200.7957, 32.0], [207.101303, 109.0], [209.029099, 882.0], [341.109802, 42.0], [387.16449, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 179.0336 Da; putative annotation: N/A; putative formula: C5H10NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-ACR24e:scan:5092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327246", "EXTRACTSCAN": "5707", "SCANS": "5707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5910000000-5210e88eabb7c8de082c"}, "peaks": [[57.033001, 73.0], [61.1241, 55.0], [70.406898, 51.0], [71.012299, 128.0], [72.991501, 135.0], [83.852203, 48.0], [84.019798, 55.0], [85.027802, 999.0], [85.4888, 52.0], [87.174896, 46.0], [92.189102, 135.0], [101.0224, 113.0], [104.508003, 61.0], [109.028099, 57.0], [109.578598, 68.0], [111.007401, 56.0], [121.027199, 63.0], [129.017807, 73.0], [134.035294, 174.0], [135.043701, 236.0], [137.022797, 337.0], [137.820801, 65.0], [139.038605, 69.0], [147.028198, 144.0], [148.0513, 112.0], [152.906403, 61.0], [161.022705, 131.0], [164.522903, 54.0], [178.026199, 278.0], [179.033203, 245.0], [189.054504, 249.0], [191.018707, 246.0], [207.9702, 61.0], [209.0289, 202.0], [222.009705, 57.0], [223.060394, 95.0], [256.462311, 67.0], [310.490906, 62.0], [342.976196, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(2-Methoxyethyl)-1H-indole-2-carboxylic acid (delta mass: 117.0787 Da; putative annotation: N/A; putative formula: C5H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-58_NEG:scan:1395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327247", "EXTRACTSCAN": "5708", "SCANS": "5708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-687953e5afd5c0d9bd8c"}, "peaks": [[91.880501, 17.0], [94.232201, 15.0], [114.990898, 15.0], [115.374802, 16.0], [116.051102, 34.0], [116.072197, 260.0], [119.3013, 18.0], [121.810997, 18.0], [126.993103, 19.0], [132.682907, 16.0], [134.014893, 17.0], [136.744003, 17.0], [145.850998, 18.0], [149.470901, 17.0], [152.385193, 20.0], [161.294998, 18.0], [194.814194, 19.0], [200.072098, 74.0], [201.332001, 15.0], [202.126297, 44.0], [206.263107, 17.0], [218.082306, 999.0], [226.439697, 15.0], [241.772202, 16.0], [246.114395, 60.0], [253.719604, 15.0], [263.140015, 68.0], [280.227905, 17.0], [291.17099, 51.0], [312.593292, 16.0], [334.786102, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 330.2613 Da; putative annotation: N/A; putative formula: C19H40P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.495000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G10_RG10_01_8508:scan:408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327248", "EXTRACTSCAN": "5709", "SCANS": "5709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0119000000-a0437d38aad07c79e65f"}, "peaks": [[99.082397, 14.0], [139.110794, 14.0], [171.101807, 90.0], [172.100403, 11.0], [211.134003, 101.0], [229.142502, 52.0], [329.234589, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lecocarpinolide H (delta mass: 324.1313 Da; putative annotation: N/A; putative formula: C17H25O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G4_GG4_01_8439:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327249", "EXTRACTSCAN": "5710", "SCANS": "5710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190000000-6a925a0664f18d703334"}, "peaks": [[80.387199, 23.0], [81.039001, 13.0], [109.064003, 28.0], [111.043602, 19.0], [118.704002, 13.0], [118.893799, 16.0], [141.067902, 12.0], [152.061707, 17.0], [157.098404, 36.0], [159.112106, 12.0], [166.077103, 19.0], [169.074203, 27.0], [169.102295, 37.0], [173.061203, 14.0], [185.096497, 130.0], [194.0522, 15.0], [195.059601, 11.0], [201.0896, 12.0], [203.076096, 26.0], [203.105301, 51.0], [204.0867, 12.0], [213.097, 22.0], [215.107101, 48.0], [229.084305, 228.0], [231.097794, 25.0], [233.115005, 36.0], [247.096603, 18.0], [249.1194, 24.0], [259.09549, 322.0], [277.106415, 999.0], [281.149689, 15.0], [294.132812, 12.0], [323.112701, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 432.1061 Da; putative annotation: N/A; putative formula: C24H21N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:10218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327250", "EXTRACTSCAN": "5711", "SCANS": "5711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2359000000-7098331ccd9ba7474424"}, "peaks": [[83.049797, 267.0], [84.0532, 15.0], [109.029404, 58.0], [121.029404, 292.0], [122.0327, 20.0], [147.045105, 53.0], [179.071304, 52.0], [205.086899, 681.0], [206.090302, 89.0], [217.087006, 10.0], [327.123993, 999.0], [328.127197, 210.0], [329.130005, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 255.9898 Da; putative annotation: N/A; putative formula: C7H12O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_43NEG:scan:5059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327251", "EXTRACTSCAN": "5712", "SCANS": "5712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-2319780000-651aa92ee45a847886dd"}, "peaks": [[71.014, 27.0], [71.182701, 14.0], [75.009102, 20.0], [79.957603, 39.0], [85.029999, 80.0], [85.244797, 14.0], [93.257202, 15.0], [95.014297, 57.0], [96.960503, 46.0], [99.009102, 44.0], [100.3396, 14.0], [108.686798, 18.0], [109.029999, 44.0], [109.571198, 13.0], [110.207603, 13.0], [113.025101, 271.0], [117.019897, 17.0], [129.019501, 14.0], [135.046204, 31.0], [175.025803, 58.0], [200.405304, 17.0], [207.104202, 140.0], [210.993195, 21.0], [219.104797, 15.0], [254.983704, 40.0], [329.142212, 999.0], [329.177185, 319.0], [339.885803, 16.0], [409.052612, 18.0], [409.099915, 380.0], [409.135986, 676.0], [505.175507, 459.0], [505.212708, 231.0], [585.132385, 386.0], [585.171387, 208.0], [585.303711, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 166.0116 Da; putative annotation: N/A; putative formula: C7H7N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327252", "EXTRACTSCAN": "5713", "SCANS": "5713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0094000000-3e2898586d903cf7f247"}, "peaks": [[53.219002, 11.0], [54.431999, 13.0], [61.034199, 11.0], [65.496803, 13.0], [78.733498, 13.0], [80.965302, 13.0], [86.183403, 10.0], [86.659302, 10.0], [90.156403, 11.0], [100.041496, 11.0], [123.045502, 13.0], [148.209106, 12.0], [167.169205, 11.0], [202.078903, 999.0], [203.082703, 117.0], [218.118103, 24.0], [236.128006, 15.0], [259.681488, 11.0], [262.107086, 26.0], [280.121185, 28.0], [306.097198, 29.0], [306.139008, 12.0], [324.074402, 16.0], [324.105988, 55.0], [324.144501, 14.0], [350.061401, 14.0], [350.088898, 40.0], [368.067596, 51.0], [368.101501, 342.0], [368.139587, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 456.3602 Da; putative annotation: N/A; putative formula: C30H48O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.432000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A6_Peach_Peach1:scan:3576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327253", "EXTRACTSCAN": "5714", "SCANS": "5714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-2900800000-75bb0254e00aa0b6a901"}, "peaks": [[59.013199, 38.0], [61.987499, 27.0], [66.596802, 19.0], [68.995003, 35.0], [71.0131, 102.0], [71.256104, 16.0], [72.624802, 21.0], [75.152199, 21.0], [83.0494, 27.0], [89.023499, 42.0], [100.9599, 22.0], [101.024399, 49.0], [107.639198, 22.0], [112.985901, 137.0], [125.097298, 134.0], [181.072006, 627.0], [181.088501, 17.0], [187.098206, 96.0], [196.022797, 23.0], [227.092499, 25.0], [236.720505, 27.0], [255.230698, 41.0], [306.829498, 21.0], [397.101196, 23.0], [440.970306, 24.0], [455.357391, 999.0], [456.355103, 25.0], [457.364685, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 206.1216 Da; putative annotation: N/A; putative formula: C7H20N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060062:scan:901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327254", "EXTRACTSCAN": "5715", "SCANS": "5715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-6c1b8534747b468a3040"}, "peaks": [[113.024399, 32.0], [131.035004, 42.0], [131.475403, 12.0], [131.492096, 22.0], [131.504898, 13.0], [131.512604, 10.0], [163.024307, 11.0], [175.024597, 66.0], [193.035095, 999.0], [198.858704, 10.0], [223.061005, 21.0], [223.097198, 32.0], [381.116913, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 538.2984 Da; putative annotation: N/A; putative formula: C38H38N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D5_503:scan:1826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327255", "EXTRACTSCAN": "5716", "SCANS": "5716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9600002000-a208b9c0a520c945e009"}, "peaks": [[54.764, 199.0], [56.106499, 189.0], [59.012901, 780.0], [66.061096, 211.0], [66.838303, 192.0], [69.401703, 212.0], [71.0131, 506.0], [89.0242, 430.0], [96.3255, 288.0], [101.023903, 358.0], [113.024399, 296.0], [119.035103, 301.0], [179.056, 396.0], [182.395096, 218.0], [192.326706, 270.0], [198.4151, 232.0], [249.809296, 220.0], [522.84668, 256.0], [671.345581, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 760.3359 Da; putative annotation: N/A; putative formula: C45H48N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327256", "EXTRACTSCAN": "5717", "SCANS": "5717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9512111010-a4942928906e46afd759"}, "peaks": [[59.012901, 999.0], [71.0131, 562.0], [72.550598, 252.0], [85.029297, 432.0], [89.023697, 796.0], [101.024101, 482.0], [113.0243, 360.0], [119.282303, 290.0], [143.802597, 276.0], [179.056107, 365.0], [256.684296, 355.0], [355.844391, 334.0], [365.654114, 307.0], [399.923401, 354.0], [414.247803, 344.0], [556.310791, 328.0], [598.540588, 334.0], [606.277771, 303.0], [699.978088, 358.0], [896.631287, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3-Benzenediol, 4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- (delta mass: 162.055 Da; putative annotation: N/A; putative formula: H6N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:2699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327257", "EXTRACTSCAN": "5718", "SCANS": "5718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2029000000-d61ee7536499181748dd"}, "peaks": [[51.2304, 49.0], [56.1749, 55.0], [61.675598, 51.0], [66.336601, 49.0], [69.374496, 52.0], [74.511002, 55.0], [81.266998, 50.0], [179.108902, 107.0], [245.155197, 130.0], [263.140503, 56.0], [266.006409, 57.0], [273.399811, 55.0], [286.887695, 71.0], [308.508514, 61.0], [311.201996, 85.0], [313.218414, 999.0], [394.089111, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Schaftoside (delta mass: 203.1131 Da; putative annotation: N/A; putative formula: C5H13N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "766.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:5649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327258", "EXTRACTSCAN": "5719", "SCANS": "5719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0001190000-2aa96221929c516e962c"}, "peaks": [[353.067291, 75.0], [365.066895, 11.0], [383.078491, 62.0], [395.081604, 18.0], [413.081299, 15.0], [425.085114, 19.0], [443.100311, 65.0], [473.110992, 51.0], [475.199493, 12.0], [503.127991, 25.0], [541.26062, 11.0], [545.138611, 23.0], [561.337585, 22.0], [563.14502, 999.0], [563.286377, 18.0], [766.280579, 41.0], [766.330017, 17.0], [766.364319, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-2-carbaldehyde (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_45NEG:scan:4637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327259", "EXTRACTSCAN": "5720", "SCANS": "5720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0900000000-ecd154f6fb6e70a286e1"}, "peaks": [[55.821098, 33.0], [63.883598, 34.0], [84.064499, 36.0], [84.084, 34.0], [92.597801, 37.0], [116.051102, 119.0], [119.983498, 37.0], [127.870796, 145.0], [128.051193, 67.0], [130.067001, 56.0], [132.046295, 207.0], [144.040405, 53.0], [144.046402, 999.0], [158.062195, 183.0], [160.077698, 71.0], [166.856506, 36.0], [172.041595, 805.0], [186.056702, 81.0], [204.068405, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic acid_CID30_170918 (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327260", "EXTRACTSCAN": "5721", "SCANS": "5721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0695100000-08bad1d7231fb29cb8c6"}, "peaks": [[59.013901, 26.0], [71.013901, 14.0], [89.039497, 26.0], [95.014, 24.0], [101.039803, 19.0], [117.034698, 81.0], [119.050301, 35.0], [123.009201, 29.0], [125.024696, 15.0], [129.034698, 36.0], [132.021805, 15.0], [133.029495, 46.0], [145.029694, 166.0], [147.045395, 60.0], [157.029694, 51.0], [159.045197, 28.0], [161.024902, 35.0], [163.040497, 69.0], [172.017502, 27.0], [173.024597, 108.0], [174.0327, 21.0], [175.040604, 43.0], [177.019501, 19.0], [185.024506, 71.0], [189.019806, 27.0], [190.0271, 27.0], [191.035095, 50.0], [200.011703, 36.0], [201.019501, 128.0], [203.035095, 88.0], [213.019699, 30.0], [216.006699, 16.0], [217.014297, 30.0], [219.030106, 27.0], [226.998993, 18.0], [228.007294, 26.0], [229.014404, 223.0], [231.030396, 34.0], [245.008896, 33.0], [247.025497, 20.0], [249.039902, 26.0], [257.009888, 126.0], [258.01709, 77.0], [274.012207, 15.0], [275.020111, 529.0], [283.996399, 64.0], [299.992096, 61.0], [300.999207, 999.0], [421.041199, 18.0], [481.062714, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 330.0867 Da; putative annotation: N/A; putative formula: C25H14O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327261", "EXTRACTSCAN": "5722", "SCANS": "5722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0329000000-071753a0df8f3d697d35"}, "peaks": [[79.957001, 14.0], [183.011993, 299.0], [184.019608, 52.0], [197.027695, 17.0], [216.009705, 170.0], [297.152802, 60.0], [311.168213, 11.0], [325.184296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 138.0677 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:2132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327262", "EXTRACTSCAN": "5723", "SCANS": "5723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-8900060000-7a331ce3ef5bdd149543"}, "peaks": [[83.050201, 38.0], [93.034698, 17.0], [93.0709, 999.0], [93.076302, 13.0], [109.029503, 29.0], [111.045197, 59.0], [121.029503, 376.0], [123.045197, 60.0], [137.024506, 263.0], [137.060806, 247.0], [155.035004, 114.0], [202.078796, 28.0], [265.071899, 10.0], [405.11911, 92.0], [421.114105, 16.0], [527.155579, 774.0], [665.223511, 41.0], [665.327515, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Ser (delta mass: 57.9593 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D171_NEG:scan:1274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327263", "EXTRACTSCAN": "5724", "SCANS": "5724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-3390000000-8f910e6b3ce27ae286ac"}, "peaks": [[55.598701, 30.0], [55.951401, 27.0], [57.172501, 24.0], [60.189499, 21.0], [62.618198, 27.0], [71.013298, 32.0], [74.0242, 102.0], [85.040298, 131.0], [87.563103, 25.0], [91.054802, 59.0], [96.959503, 90.0], [97.0401, 93.0], [103.274101, 23.0], [105.676399, 23.0], [111.019402, 89.0], [111.529999, 24.0], [116.102097, 22.0], [129.054993, 41.0], [130.434402, 22.0], [152.940308, 26.0], [160.076294, 58.0], [164.071503, 64.0], [173.059006, 24.0], [177.1026, 67.0], [178.419693, 25.0], [180.012207, 32.0], [189.102798, 77.0], [221.092697, 720.0], [251.103195, 999.0], [308.435913, 27.0], [309.061798, 105.0], [309.172211, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 34:1 (delta mass: 58.2598 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "893.794000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:EO3-2-2:scan:4834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327264", "EXTRACTSCAN": "5725", "SCANS": "5725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0020000090-1d8c78d93e8b8163d077"}, "peaks": [[125.538101, 15.0], [135.960098, 14.0], [140.873703, 13.0], [152.996094, 32.0], [154.829697, 15.0], [168.918304, 18.0], [199.341293, 17.0], [213.365402, 15.0], [233.103302, 16.0], [241.012207, 82.0], [255.233597, 51.0], [255.989304, 17.0], [281.248901, 141.0], [282.252014, 27.0], [320.201996, 14.0], [360.594391, 16.0], [362.578186, 14.0], [391.225006, 60.0], [417.23999, 24.0], [442.553711, 17.0], [553.279724, 65.0], [579.294617, 21.0], [833.517883, 90.0], [835.535522, 999.0], [893.607422, 85.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 46.0574 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_5_Col_FR_0h_5ul_ddms2:scan:3953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327265", "EXTRACTSCAN": "5726", "SCANS": "5726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3910000000-48ee131a6cdb822c4add"}, "peaks": [[57.0336, 159.0], [59.012901, 239.0], [68.994904, 40.0], [71.012901, 284.0], [73.028603, 17.0], [74.989899, 64.0], [75.007896, 87.0], [83.013, 28.0], [85.028603, 160.0], [87.007896, 236.0], [89.023499, 72.0], [93.033699, 173.0], [97.028503, 19.0], [99.007896, 311.0], [101.023598, 17.0], [111.008102, 39.0], [113.023697, 27.0], [117.0187, 25.0], [117.033798, 18.0], [121.028702, 464.0], [129.0186, 829.0], [132.020905, 16.0], [133.101501, 21.0], [135.044495, 78.0], [135.117203, 223.0], [141.018799, 45.0], [141.867493, 18.0], [147.029099, 54.0], [147.044601, 44.0], [149.009094, 40.0], [149.023804, 999.0], [152.011002, 35.0], [154.898102, 22.0], [154.973602, 16.0], [159.029205, 104.0], [161.096802, 32.0], [163.039505, 57.0], [164.047302, 577.0], [165.018707, 37.0], [169.050293, 18.0], [177.0401, 355.0], [179.070801, 58.0], [179.1073, 515.0], [193.014008, 174.0], [194.904007, 19.0], [208.037598, 238.0], [217.701797, 27.0], [223.028503, 177.0], [223.061005, 148.0], [223.095398, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 335.174 Da; putative annotation: N/A; putative formula: C11H25N7O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_28NEG:scan:4850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327266", "EXTRACTSCAN": "5727", "SCANS": "5727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4913040000-a8ba60cab0c984f35415"}, "peaks": [[55.135201, 16.0], [55.971699, 16.0], [56.151199, 17.0], [57.398102, 17.0], [57.673901, 15.0], [71.013702, 46.0], [75.008598, 72.0], [82.4916, 16.0], [85.029602, 371.0], [87.008698, 72.0], [89.0243, 26.0], [91.355499, 17.0], [93.027397, 16.0], [95.014099, 168.0], [96.959999, 26.0], [99.009003, 143.0], [103.003502, 50.0], [104.367401, 19.0], [109.862198, 19.0], [113.024696, 999.0], [115.003899, 47.0], [117.019302, 56.0], [121.029701, 102.0], [129.019394, 50.0], [135.678406, 16.0], [136.040604, 71.0], [144.673996, 19.0], [154.1241, 120.0], [155.562698, 17.0], [156.9814, 18.0], [175.025299, 266.0], [180.103607, 84.0], [183.7789, 20.0], [194.082703, 21.0], [198.114105, 80.0], [208.599396, 16.0], [212.128799, 30.0], [260.11731, 17.0], [290.123413, 29.0], [290.177399, 276.0], [302.14151, 31.0], [305.062805, 39.0], [320.086914, 85.0], [334.167297, 570.0], [359.844696, 20.0], [385.715393, 18.0], [447.128387, 22.0], [473.944794, 34.0], [510.200012, 817.0], [510.253998, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Aminoimidazole-4-carboxamide-1-.beta.D-ribofuranosyl 5'-monophosphate (delta mass: 291.0997 Da; putative annotation: N/A; putative formula: C9H17N5O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "628.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:5712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327267", "EXTRACTSCAN": "5728", "SCANS": "5728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3119110000-9450ad4e9e00d69b5e35"}, "peaks": [[78.957199, 241.0], [96.9702, 301.0], [99.110298, 52.0], [153.037399, 52.0], [156.472794, 52.0], [165.979401, 52.0], [168.009796, 60.0], [173.006699, 52.0], [185.031799, 52.0], [227.318497, 52.0], [227.505005, 52.0], [290.097198, 52.0], [299.113708, 52.0], [300.040497, 181.0], [301.046692, 52.0], [318.049286, 52.0], [319.045105, 60.0], [320.024811, 60.0], [327.03949, 60.0], [327.189392, 52.0], [337.057404, 999.0], [346.056885, 52.0], [362.086609, 52.0], [406.900391, 52.0], [423.992004, 52.0], [456.016205, 52.0], [486.049896, 52.0], [508.008911, 60.0], [549.922974, 52.0], [563.971985, 52.0], [565.367981, 52.0], [568.03772, 52.0], [584.161194, 60.0], [623.104309, 52.0], [627.799927, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Nov_m13:scan:995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327268", "EXTRACTSCAN": "5729", "SCANS": "5729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-c3bb56b1ceb9b07c12a1"}, "peaks": [[78.954803, 20.0], [79.953003, 28.0], [119.049301, 53.0], [130.086502, 11.0], [160.039703, 31.0], [161.042892, 19.0], [162.055405, 999.0], [163.039398, 73.0], [163.058701, 96.0], [242.012802, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 206.0721 Da; putative annotation: N/A; putative formula: C9H11N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327269", "EXTRACTSCAN": "5730", "SCANS": "5730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-3a4a2e31f7a94ba6e5c4"}, "peaks": [[123.005898, 32.0], [138.030502, 136.0], [151.038803, 15.0], [153.052597, 101.0], [159.227402, 10.0], [166.997803, 17.0], [181.012497, 10.0], [182.017899, 157.0], [196.943405, 18.0], [197.042999, 999.0], [198.044006, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 87.0086 Da; putative annotation: N/A; putative formula: H2N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.mo._SPIL_1-A,5_01_18274:scan:1070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327270", "EXTRACTSCAN": "5731", "SCANS": "5731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0090000000-7e21f1013628d7e70413"}, "peaks": [[210.032501, 905.0], [211.036194, 98.0], [238.026505, 70.0], [253.051102, 999.0], [254.053894, 137.0], [255.036407, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 27.9934 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "172.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:65:scan:3248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327271", "EXTRACTSCAN": "5732", "SCANS": "5732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0900000000-142717a2b9699e598623"}, "peaks": [[78.955002, 11.0], [112.987198, 12.0], [116.051498, 17.0], [130.087296, 20.0], [143.049805, 12.0], [144.045197, 999.0], [145.048706, 62.0], [145.065308, 18.0], [172.038895, 653.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 214.0623 Da; putative annotation: N/A; putative formula: C7H11N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D7_666:scan:199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327272", "EXTRACTSCAN": "5733", "SCANS": "5733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-3901000000-b1fe872473cb04bcaf13"}, "peaks": [[58.777199, 21.0], [59.0131, 237.0], [60.986301, 39.0], [69.034103, 27.0], [70.3657, 23.0], [71.013298, 235.0], [73.028801, 42.0], [79.999298, 23.0], [80.904503, 25.0], [83.044701, 22.0], [89.024101, 132.0], [101.024101, 72.0], [119.034897, 33.0], [141.016296, 31.0], [143.807205, 28.0], [151.061096, 999.0], [151.0737, 33.0], [151.317398, 26.0], [153.024704, 21.0], [173.043594, 157.0], [193.049194, 689.0], [198.391602, 27.0], [213.055099, 73.0], [221.938797, 26.0], [324.230286, 26.0], [325.111206, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-2-E238_IR002__063:scan:3731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327273", "EXTRACTSCAN": "5734", "SCANS": "5734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9303000000-536bef0ab2eb0ded56b2"}, "peaks": [[59.0121, 999.0], [60.0163, 49.0], [71.012199, 702.0], [71.137703, 49.0], [74.774803, 50.0], [85.027802, 80.0], [89.022598, 576.0], [101.022903, 379.0], [113.022697, 253.0], [119.033699, 86.0], [166.053604, 183.0], [167.056305, 78.0], [179.054596, 92.0], [202.065308, 53.0], [325.113495, 889.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 169.035 Da; putative annotation: N/A; putative formula: C11H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-2-E098_IR002__066:scan:5700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327274", "EXTRACTSCAN": "5735", "SCANS": "5735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1900000000-d1ba277717e3bd8e7816"}, "peaks": [[57.032799, 20.0], [62.841499, 12.0], [85.027802, 128.0], [87.007103, 247.0], [100.310799, 11.0], [111.007103, 999.0], [118.437698, 12.0], [129.017395, 16.0], [156.287094, 11.0], [167.008499, 12.0], [169.010406, 12.0], [173.007904, 43.0], [191.018707, 914.0], [213.001297, 55.0], [224.671005, 11.0], [247.059402, 13.0], [310.751587, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 216.0247 Da; putative annotation: N/A; putative formula: C6H11N4O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:4824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327275", "EXTRACTSCAN": "5736", "SCANS": "5736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-8900000000-bf27d8d4540c92a7b168"}, "peaks": [[50.504902, 104.0], [53.917099, 121.0], [58.564701, 98.0], [59.012501, 608.0], [61.8297, 111.0], [67.756798, 108.0], [71.012398, 453.0], [72.991798, 919.0], [73.028198, 171.0], [78.464699, 106.0], [85.028099, 452.0], [89.022903, 337.0], [101.022697, 307.0], [103.002296, 367.0], [113.023102, 999.0], [131.0336, 351.0], [133.012604, 306.0], [147.910706, 123.0], [173.831406, 207.0], [177.173401, 144.0], [193.0345, 879.0], [197.673401, 134.0], [242.794098, 155.0], [245.026199, 143.0], [396.770996, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 86.0355 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327276", "EXTRACTSCAN": "5737", "SCANS": "5737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-ab69a05c24af9398e602"}, "peaks": [[52.294399, 15.0], [56.4902, 14.0], [57.0331, 36.0], [59.009998, 22.0], [59.012501, 233.0], [68.996696, 16.0], [70.528603, 14.0], [70.546799, 14.0], [71.012299, 181.0], [72.991501, 54.0], [73.028099, 31.0], [75.007301, 91.0], [79.955902, 15.0], [85.027901, 226.0], [87.007004, 90.0], [89.023003, 35.0], [90.572601, 16.0], [91.683502, 15.0], [94.978996, 18.0], [95.012199, 59.0], [97.028, 49.0], [98.464203, 15.0], [99.007103, 88.0], [102.629402, 16.0], [108.097801, 17.0], [113.023003, 162.0], [115.002602, 32.0], [117.017899, 62.0], [135.0802, 84.0], [153.679993, 17.0], [164.046799, 999.0], [164.076202, 17.0], [175.023499, 20.0], [179.058105, 12.0], [179.070404, 539.0], [264.080811, 18.0], [269.667999, 17.0], [310.480988, 16.0], [342.188599, 17.0], [355.103485, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 112.0503 Da; putative annotation: N/A; putative formula: C2H4N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327277", "EXTRACTSCAN": "5738", "SCANS": "5738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900100000-c8f8958ed07b3687c132"}, "peaks": [[71.013802, 22.0], [73.029404, 11.0], [81.0345, 85.0], [83.050201, 777.0], [83.0532, 23.0], [83.054604, 21.0], [85.029404, 16.0], [93.0345, 126.0], [101.024399, 18.0], [107.050301, 11.0], [109.029503, 187.0], [111.045197, 350.0], [113.024399, 27.0], [121.029503, 513.0], [121.037399, 10.0], [123.045197, 999.0], [123.0504, 20.0], [123.053101, 17.0], [123.055496, 11.0], [127.0401, 25.0], [137.024506, 296.0], [149.024597, 11.0], [150.032196, 21.0], [155.035004, 577.0], [161.045593, 55.0], [165.055801, 15.0], [195.066299, 11.0], [202.078796, 78.0], [202.095795, 13.0], [215.071396, 23.0], [285.097809, 15.0], [317.087891, 26.0], [423.097107, 14.0], [423.129608, 333.0], [423.17981, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 148.0198 Da; putative annotation: N/A; putative formula: C5H8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327278", "EXTRACTSCAN": "5739", "SCANS": "5739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-4903000000-76f7405b5be4211cec1c"}, "peaks": [[57.0382, 101.0], [59.0158, 368.0], [62.9921, 45.0], [71.014503, 200.0], [73.034103, 73.0], [75.015503, 66.0], [89.0261, 618.0], [101.009697, 115.0], [101.024002, 248.0], [113.026001, 182.0], [113.037003, 61.0], [119.027298, 21.0], [119.036003, 301.0], [129.017303, 86.0], [130.0242, 65.0], [131.034302, 131.0], [147.013794, 254.0], [147.073105, 92.0], [149.040695, 93.0], [159.034103, 96.0], [161.0513, 72.0], [165.074997, 999.0], [177.043793, 127.0], [179.055206, 102.0], [327.098694, 464.0], [327.131195, 755.0], [327.154602, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 91.9937 Da; putative annotation: N/A; putative formula: C2H4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327279", "EXTRACTSCAN": "5740", "SCANS": "5740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-0b39482accae1e19b237"}, "peaks": [[79.958504, 121.0], [108.021004, 18.0], [123.044197, 172.0], [124.0467, 17.0], [137.095901, 54.0], [149.097397, 12.0], [150.565704, 14.0], [151.039398, 999.0], [152.041901, 142.0], [166.061905, 91.0], [167.067307, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 326.1237 Da; putative annotation: N/A; putative formula: C14H22N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327280", "EXTRACTSCAN": "5741", "SCANS": "5741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-e07d6dc86f610ded2545"}, "peaks": [[91.800499, 26.0], [109.028099, 51.0], [121.028, 12.0], [133.028107, 24.0], [134.035706, 22.0], [135.044098, 31.0], [137.022995, 43.0], [139.038803, 10.0], [149.022995, 15.0], [161.023193, 104.0], [178.026199, 17.0], [179.033905, 15.0], [193.049698, 999.0], [194.052704, 20.0], [207.065308, 77.0], [267.066803, 12.0], [283.097107, 16.0], [285.113098, 70.0], [325.107391, 14.0], [327.123413, 83.0], [518.319885, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 103.0639 Da; putative annotation: N/A; putative formula: C4H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_3wk_4_of_4_MeOHExt__Run27:scan:4167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327281", "EXTRACTSCAN": "5742", "SCANS": "5742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3309000000-920283243d4487284f14"}, "peaks": [[50.504501, 16.0], [58.088699, 16.0], [59.012199, 26.0], [61.9869, 44.0], [64.819397, 18.0], [64.9104, 18.0], [68.8769, 17.0], [71.012497, 32.0], [89.022903, 233.0], [90.126701, 19.0], [101.022797, 37.0], [102.012001, 20.0], [113.022903, 86.0], [119.0336, 84.0], [150.243698, 20.0], [161.0448, 38.0], [179.054703, 188.0], [259.128601, 21.0], [269.909393, 19.0], [275.877686, 20.0], [299.980896, 22.0], [341.108887, 999.0], [342.110596, 46.0], [383.861511, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-o-Tyrosine (delta mass: 18.0097 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0183_3:scan:4397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327282", "EXTRACTSCAN": "5743", "SCANS": "5743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-1900000000-092d3eee6920782c8fc0"}, "peaks": [[57.033298, 89.0], [66.0336, 147.0], [66.0354, 10.0], [72.007797, 31.0], [74.023499, 10.0], [86.023499, 13.0], [93.033302, 11.0], [94.064903, 84.0], [107.048897, 106.0], [111.0439, 31.0], [118.064903, 24.0], [119.049004, 303.0], [120.0522, 10.0], [123.0438, 11.0], [134.059799, 50.0], [136.075607, 999.0], [137.059601, 31.0], [137.078903, 59.0], [162.054993, 32.0], [163.039001, 30.0], [180.065704, 807.0], [181.049805, 20.0], [181.069107, 41.0], [198.076508, 81.0], [198.087204, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3H-Benzo[e]indole-2-carboxylic acid (delta mass: 15.0204 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327283", "EXTRACTSCAN": "5744", "SCANS": "5744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0950000000-915b1ecfe7e5bd0ed803"}, "peaks": [[121.028503, 91.0], [135.044495, 12.0], [166.062805, 999.0], [181.086395, 75.0], [210.052994, 274.0], [225.076599, 398.0], [225.111496, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 129.1222 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:C18_RH2O_NEG_3:scan:1916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327284", "EXTRACTSCAN": "5745", "SCANS": "5745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0269000000-92b87f3f07fe9f62f161"}, "peaks": [[90.281197, 148.0], [107.049599, 208.0], [108.5233, 157.0], [130.397705, 195.0], [137.096695, 193.0], [163.075607, 175.0], [218.031799, 873.0], [241.158997, 165.0], [245.151505, 149.0], [259.170197, 364.0], [275.092896, 438.0], [285.152313, 265.0], [285.187286, 194.0], [303.124786, 302.0], [303.160187, 791.0], [303.197113, 309.0], [303.29361, 212.0], [347.113312, 345.0], [347.149994, 621.0], [347.1922, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glucosamine 6-sulfate CollisionEnergy:102040 (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4H:scan:850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327285", "EXTRACTSCAN": "5746", "SCANS": "5746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-1960000000-bdec4f86b357fcf1aa85"}, "peaks": [[50.427502, 13.0], [65.379501, 14.0], [66.950699, 13.0], [85.081001, 13.0], [94.7024, 11.0], [96.959801, 251.0], [104.317398, 14.0], [113.070297, 13.0], [136.566193, 14.0], [138.365097, 13.0], [138.970306, 530.0], [168.980698, 17.0], [173.459396, 168.0], [175.150803, 12.0], [176.926102, 19.0], [177.423904, 13.0], [198.991501, 667.0], [223.061401, 13.0], [236.947495, 59.0], [240.811295, 15.0], [258.012787, 17.0], [258.028687, 999.0], [258.040588, 12.0], [304.453796, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 164.006 Da; putative annotation: N/A; putative formula: C5H9O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_2LM_BESC-13-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run196:scan:4716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327286", "EXTRACTSCAN": "5747", "SCANS": "5747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-1790000000-74bbfaca0f85444d0884"}, "peaks": [[59.013199, 28.0], [73.028999, 35.0], [89.737701, 10.0], [93.034401, 89.0], [93.996696, 13.0], [99.3993, 11.0], [109.029404, 21.0], [111.045197, 65.0], [126.515404, 13.0], [129.019501, 11.0], [137.024506, 56.0], [141.016403, 31.0], [143.034698, 17.0], [155.034897, 40.0], [156.553604, 12.0], [173.045395, 539.0], [191.055695, 49.0], [255.048599, 999.0], [271.893097, 12.0], [321.57901, 11.0], [337.077515, 68.0], [337.110413, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.1575 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_C8:scan:85", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327287", "EXTRACTSCAN": "5748", "SCANS": "5748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5911000000-2b7c4382aace5ce3ab72"}, "peaks": [[51.079201, 84.0], [51.3773, 79.0], [57.955002, 87.0], [59.013199, 330.0], [71.013496, 241.0], [84.803299, 92.0], [87.0084, 193.0], [89.024101, 466.0], [101.0242, 318.0], [111.334801, 108.0], [113.024803, 130.0], [143.035294, 127.0], [144.785706, 120.0], [158.738602, 108.0], [159.319107, 111.0], [165.0569, 129.0], [169.087708, 228.0], [179.057098, 242.0], [187.097198, 999.0], [236.951508, 108.0], [259.20929, 103.0], [272.814789, 135.0], [313.760712, 116.0], [383.120514, 176.0], [505.238586, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 198.0891 Da; putative annotation: 3-Oxo-1,8-octanedicarboxylic acid; putative formula: C10H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327288", "EXTRACTSCAN": "5749", "SCANS": "5749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2900000000-f39968f4a743b4dc0f13"}, "peaks": [[50.164398, 13.0], [50.462399, 13.0], [51.555901, 11.0], [59.013699, 88.0], [60.244999, 16.0], [71.013603, 53.0], [72.992996, 31.0], [75.008598, 88.0], [79.780403, 14.0], [85.029404, 214.0], [87.008202, 17.0], [89.024498, 20.0], [92.064499, 36.0], [95.013603, 75.0], [97.098198, 16.0], [97.244003, 17.0], [99.008797, 77.0], [103.003502, 74.0], [113.024399, 999.0], [117.018997, 38.0], [123.044899, 25.0], [129.018997, 29.0], [129.753403, 17.0], [134.140396, 17.0], [135.080902, 22.0], [153.091995, 336.0], [157.014496, 28.0], [175.024704, 316.0], [186.388107, 17.0], [193.035294, 88.0], [197.081894, 643.0], [234.524994, 17.0], [314.042114, 17.0], [330.363098, 21.0], [373.114899, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0555 Da; putative annotation: 4-Methoxycinnamic acid; putative formula: C10H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_57_st2a_Amb_6h_5ul_ddms2:scan:3005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327289", "EXTRACTSCAN": "5750", "SCANS": "5750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-6902000000-bfde3dbb2afb0f506d28"}, "peaks": [[55.017799, 19.0], [57.018902, 16.0], [57.573502, 16.0], [58.047501, 17.0], [59.012699, 691.0], [61.865501, 18.0], [71.011299, 23.0], [71.012703, 288.0], [72.991798, 22.0], [73.028198, 19.0], [73.740997, 19.0], [83.012802, 24.0], [83.049004, 28.0], [85.028297, 84.0], [87.0075, 31.0], [89.023201, 229.0], [91.164597, 17.0], [98.534401, 15.0], [101.023102, 171.0], [109.564003, 23.0], [110.616898, 17.0], [111.0438, 23.0], [113.023102, 85.0], [115.028702, 18.0], [119.0336, 119.0], [129.054504, 72.0], [131.052307, 100.0], [147.026703, 22.0], [159.047394, 110.0], [166.606506, 19.0], [173.063507, 28.0], [176.029099, 22.0], [176.034393, 120.0], [177.037399, 127.0], [177.057999, 999.0], [179.069901, 22.0], [193.917801, 18.0], [194.003403, 23.0], [201.979599, 17.0], [215.353607, 19.0], [219.068893, 60.0], [280.843811, 17.0], [339.091095, 50.0], [339.110687, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 324.1067 Da; putative annotation: TREHALOSE; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327290", "EXTRACTSCAN": "5751", "SCANS": "5751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01wu-5900100000-ad021196cd8165869ed8"}, "peaks": [[59.014702, 177.0], [59.022499, 201.0], [71.016296, 325.0], [73.030899, 105.0], [85.033997, 28.0], [88.753998, 132.0], [89.024498, 999.0], [89.045998, 118.0], [101.024399, 356.0], [113.027298, 672.0], [119.034302, 101.0], [131.033997, 882.0], [149.046494, 376.0], [161.044006, 156.0], [191.054794, 893.0], [473.149811, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 144.0436 Da; putative annotation: 3-HYDROXY-3-METHYLGLUTARATE; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097034_n:scan:1365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327291", "EXTRACTSCAN": "5752", "SCANS": "5752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-9430500000-d61088a7ade8b38aac07"}, "peaks": [[57.033199, 442.0], [59.012402, 698.0], [59.0149, 118.0], [67.347603, 80.0], [71.482597, 89.0], [75.491402, 76.0], [78.9571, 82.0], [96.958603, 195.0], [101.023201, 214.0], [136.183105, 97.0], [145.085999, 261.0], [153.784607, 86.0], [173.117294, 91.0], [187.097198, 199.0], [289.883698, 103.0], [293.748291, 94.0], [299.165314, 437.0], [461.220001, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 352.0608 Da; putative annotation: Digalacturonic acid; putative formula: C12H16O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327292", "EXTRACTSCAN": "5753", "SCANS": "5753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9610000000-9352ddeb16f17033f326"}, "peaks": [[55.018799, 54.0], [55.141998, 30.0], [57.0345, 32.0], [58.005901, 105.0], [59.013901, 999.0], [60.539902, 26.0], [71.013901, 929.0], [72.993301, 153.0], [73.029503, 95.0], [83.013901, 152.0], [85.029701, 261.0], [85.761902, 26.0], [87.008698, 96.0], [89.024498, 868.0], [95.013901, 94.0], [97.029602, 66.0], [101.024498, 636.0], [113.0159, 40.0], [113.024498, 466.0], [119.035202, 399.0], [125.024597, 37.0], [131.034897, 65.0], [143.034805, 154.0], [149.045197, 59.0], [161.0457, 325.0], [169.164993, 31.0], [179.050598, 480.0], [192.166, 31.0], [207.071594, 323.0], [215.050507, 76.0], [221.046402, 297.0], [221.418701, 32.0], [262.601013, 27.0], [263.039795, 40.0], [303.066895, 73.0], [304.804108, 37.0], [304.835785, 36.0], [320.336212, 32.0], [334.967194, 28.0], [351.078491, 47.0], [369.090515, 88.0], [531.116699, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(4-Aminobenzoyl)-L-glutamic acid (delta mass: 266.0911 Da; putative annotation: 1,1'-(Ethane-1,2-diyl)bis(5-oxopyrrolidine-3-carboxylic acid); putative formula: C12H14N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1D:scan:891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327293", "EXTRACTSCAN": "5754", "SCANS": "5754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-d059d3f6bf3e18d1909d"}, "peaks": [[92.050301, 40.0], [128.034698, 32.0], [135.056198, 77.0], [136.0401, 237.0], [173.464203, 18.0], [177.102997, 97.0], [203.082306, 19.0], [221.092896, 198.0], [247.072296, 71.0], [265.082794, 999.0], [265.099396, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 304.2406 Da; putative annotation: 15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid; putative formula: C20H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ91_neg_1:scan:4813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327294", "EXTRACTSCAN": "5755", "SCANS": "5755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9707000000-5f2b0d386a56985698e9"}, "peaks": [[57.033501, 33.0], [59.012798, 168.0], [71.012802, 122.0], [72.991997, 33.0], [73.028503, 16.0], [75.007698, 72.0], [75.806503, 11.0], [78.917801, 17.0], [80.915703, 16.0], [83.012802, 12.0], [85.028503, 410.0], [87.007797, 33.0], [89.0233, 31.0], [95.012802, 134.0], [99.007698, 126.0], [103.002502, 66.0], [111.043701, 25.0], [113.023399, 692.0], [115.002602, 28.0], [117.018303, 50.0], [129.018402, 39.0], [157.013702, 11.0], [175.0242, 126.0], [193.034897, 28.0], [218.670502, 11.0], [218.697098, 25.0], [303.233185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 57.9595 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:4131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327295", "EXTRACTSCAN": "5756", "SCANS": "5756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-5900000000-3f690c66b2ae3966cd95"}, "peaks": [[59.012901, 26.0], [59.013302, 36.0], [59.013699, 29.0], [71.012398, 22.0], [71.012901, 40.0], [71.013496, 54.0], [71.014099, 43.0], [71.014603, 25.0], [72.991501, 21.0], [72.992104, 37.0], [72.992699, 52.0], [72.993301, 46.0], [72.993797, 28.0], [75.005898, 24.0], [75.0065, 63.0], [75.007103, 200.0], [75.007698, 391.0], [75.0084, 586.0], [75.009003, 556.0], [75.009598, 347.0], [75.010201, 154.0], [75.010803, 35.0], [87.008499, 18.0], [87.0093, 18.0], [97.026001, 22.0], [97.027, 32.0], [97.027901, 28.0], [129.017105, 44.0], [129.018402, 75.0], [129.019806, 90.0], [129.021194, 64.0], [129.022598, 35.0], [156.940002, 20.0], [156.941895, 36.0], [156.943695, 44.0], [156.945602, 32.0], [156.947403, 18.0], [165.032104, 25.0], [165.034103, 109.0], [165.036102, 379.0], [165.038101, 704.0], [165.0401, 999.0], [165.042099, 868.0], [165.044098, 530.0], [165.046097, 221.0], [165.048203, 67.0], [165.050201, 27.0], [165.0522, 20.0], [205.007797, 26.0], [205.010498, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 426.2541 Da; putative annotation: N/A; putative formula: C24H43PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_23_Top10_posneg:scan:972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327296", "EXTRACTSCAN": "5757", "SCANS": "5757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9800100000-15b9b16be5a6e6c6dcf5"}, "peaks": [[59.013401, 88.0], [71.013, 126.0], [71.013199, 242.0], [71.013496, 359.0], [71.013802, 335.0], [71.014099, 207.0], [71.014397, 88.0], [72.992996, 94.0], [75.008301, 127.0], [75.008598, 170.0], [75.008904, 136.0], [85.028603, 159.0], [85.028999, 338.0], [85.029297, 531.0], [85.029701, 554.0], [85.030098, 364.0], [85.030403, 179.0], [87.008499, 138.0], [87.008904, 175.0], [87.0093, 132.0], [95.013496, 141.0], [95.014, 174.0], [95.014397, 130.0], [99.008301, 150.0], [99.008698, 222.0], [99.009201, 204.0], [99.009697, 126.0], [113.023102, 290.0], [113.023598, 616.0], [113.0242, 968.0], [113.024803, 999.0], [113.025299, 655.0], [113.025902, 324.0], [113.026497, 90.0], [121.0289, 138.0], [121.029602, 184.0], [121.030197, 147.0], [121.0308, 86.0], [159.031204, 122.0], [159.032196, 195.0], [159.033096, 207.0], [159.034103, 138.0], [175.023895, 117.0], [175.024994, 156.0], [175.026093, 126.0], [425.236603, 115.0], [425.240692, 205.0], [425.244904, 282.0], [425.248993, 238.0], [425.253204, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 166.0483 Da; putative annotation: N/A; putative formula: C5H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_86_Top10_posneg:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327297", "EXTRACTSCAN": "5758", "SCANS": "5758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-ef8de169dd105d108900"}, "peaks": [[59.013302, 17.0], [59.0135, 16.0], [71.0131, 24.0], [71.013397, 38.0], [71.013702, 40.0], [71.014, 26.0], [71.014198, 13.0], [72.992302, 31.0], [72.992599, 53.0], [72.992897, 69.0], [72.993202, 53.0], [72.9935, 31.0], [75.007301, 16.0], [75.007599, 60.0], [75.007896, 200.0], [75.008202, 367.0], [75.008499, 517.0], [75.008797, 445.0], [75.009102, 270.0], [75.009399, 109.0], [75.009804, 31.0], [85.029297, 13.0], [85.029602, 15.0], [87.0084, 19.0], [87.008797, 25.0], [87.009201, 21.0], [87.009598, 12.0], [129.018295, 20.0], [129.018997, 33.0], [129.019699, 35.0], [129.020401, 23.0], [147.028397, 15.0], [147.029205, 26.0], [147.030106, 33.0], [147.030899, 25.0], [147.031799, 14.0], [165.034103, 16.0], [165.035202, 21.0], [165.036194, 29.0], [165.037201, 98.0], [165.038193, 340.0], [165.0392, 668.0], [165.040207, 999.0], [165.041199, 938.0], [165.042206, 590.0], [165.043198, 268.0], [165.044205, 76.0], [165.045197, 28.0], [165.046204, 23.0], [165.047195, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 234.0869 Da; putative annotation: N/A; putative formula: C17H14O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327298", "EXTRACTSCAN": "5759", "SCANS": "5759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j6r-2900000000-07da9aa56ad19774fdc2"}, "peaks": [[53.418301, 20.0], [56.733002, 20.0], [59.013401, 76.0], [64.418602, 25.0], [68.669098, 25.0], [71.013702, 73.0], [72.992996, 26.0], [75.008797, 38.0], [78.9589, 114.0], [81.433502, 25.0], [83.515404, 28.0], [85.029503, 219.0], [87.008499, 30.0], [88.015503, 22.0], [89.024498, 35.0], [92.063103, 23.0], [95.013802, 88.0], [99.008499, 43.0], [103.003601, 93.0], [113.016403, 31.0], [113.024399, 999.0], [117.018898, 31.0], [118.394096, 24.0], [118.506401, 28.0], [122.848999, 25.0], [129.019501, 43.0], [141.412201, 24.0], [152.995804, 512.0], [157.014008, 30.0], [165.091904, 697.0], [165.104904, 47.0], [175.024796, 447.0], [181.507401, 32.0], [188.535995, 24.0], [193.035507, 105.0], [233.079102, 191.0], [241.692596, 27.0], [260.188202, 27.0], [264.996704, 36.0], [273.170807, 59.0], [313.298187, 28.0], [341.122314, 137.0], [409.185089, 102.0], [409.233307, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 222.1596 Da; putative annotation: N/A; putative formula: C10H18N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327299", "EXTRACTSCAN": "5760", "SCANS": "5760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3911000000-e5c0b04c45bec5bc7e57"}, "peaks": [[51.011002, 29.0], [53.3498, 36.0], [57.935699, 34.0], [59.0135, 88.0], [63.326599, 37.0], [71.013603, 72.0], [72.992897, 104.0], [74.9879, 35.0], [75.0084, 48.0], [84.337196, 40.0], [85.029404, 200.0], [87.008301, 46.0], [89.024399, 55.0], [95.013603, 59.0], [103.003403, 107.0], [113.017899, 26.0], [113.024399, 999.0], [124.423103, 41.0], [131.035202, 51.0], [133.014404, 107.0], [133.065994, 66.0], [157.102997, 70.0], [159.117401, 43.0], [175.024902, 402.0], [193.035904, 104.0], [209.079697, 123.0], [221.082993, 47.0], [221.117706, 85.0], [233.119995, 37.0], [298.451508, 45.0], [326.971008, 50.0], [397.107208, 97.0], [397.152008, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 452.2563 Da; putative annotation: N/A; putative formula: C28H36O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327300", "EXTRACTSCAN": "5761", "SCANS": "5761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-9810000000-3245d893398709a0e5e6"}, "peaks": [[56.261501, 116.0], [59.012699, 280.0], [61.105999, 113.0], [62.2187, 118.0], [67.829697, 527.0], [68.994003, 123.0], [71.012497, 390.0], [83.512703, 116.0], [89.023102, 687.0], [97.005997, 140.0], [101.022903, 208.0], [110.998398, 121.0], [112.293602, 127.0], [112.984802, 156.0], [113.023102, 298.0], [119.033997, 261.0], [143.034103, 192.0], [161.044403, 168.0], [179.055206, 999.0], [225.060699, 301.0], [248.715103, 125.0], [315.85791, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385688-01!3-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 727.1959 Da; putative annotation: N/A; putative formula: C44H29N3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1452.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A3_GA3_01_3197:scan:174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327301", "EXTRACTSCAN": "5762", "SCANS": "5762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0090260500-991d85ea47213b752173"}, "peaks": [[169.004501, 12.0], [178.998306, 33.0], [227.044907, 11.0], [255.027695, 59.0], [256.035309, 18.0], [283.024506, 441.0], [284.030792, 849.0], [285.039215, 320.0], [286.042908, 36.0], [429.088287, 23.0], [430.09259, 307.0], [431.099487, 115.0], [447.089111, 32.0], [579.134521, 999.0], [580.139526, 200.0], [581.148926, 70.0], [582.15509, 17.0], [599.307495, 10.0], [613.153198, 16.0], [725.193298, 667.0], [726.195923, 249.0], [727.201721, 64.0], [728.204712, 24.0], [950.920776, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Physodic acid (delta mass: 921.0079 Da; putative annotation: N/A; putative formula: C43H27N3O9S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1390.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_GC2_01_3305:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327302", "EXTRACTSCAN": "5763", "SCANS": "5763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017i-0026900000-9275907b3e3c3a1ad37a"}, "peaks": [[107.086502, 15.0], [133.100296, 27.0], [149.0215, 26.0], [167.030197, 16.0], [173.078796, 14.0], [212.048996, 30.0], [216.144196, 16.0], [219.459396, 15.0], [223.104095, 28.0], [225.058899, 25.0], [226.065094, 46.0], [231.107498, 16.0], [236.091202, 15.0], [239.072098, 18.0], [239.145096, 17.0], [247.098404, 50.0], [253.089203, 22.0], [255.144699, 19.0], [260.029694, 20.0], [267.101013, 15.0], [282.12851, 15.0], [283.133087, 91.0], [285.113312, 31.0], [306.083313, 14.0], [310.117889, 50.0], [311.093597, 14.0], [314.118103, 31.0], [316.088196, 24.0], [324.137695, 92.0], [326.115906, 34.0], [327.121094, 36.0], [337.15509, 32.0], [339.196014, 22.0], [353.206787, 27.0], [357.209503, 78.0], [369.140594, 24.0], [380.209412, 23.0], [381.208099, 475.0], [382.212402, 81.0], [383.185913, 305.0], [384.186005, 44.0], [384.215393, 29.0], [412.183594, 52.0], [424.990692, 16.0], [425.197906, 579.0], [426.200989, 105.0], [451.180786, 27.0], [469.187103, 999.0], [470.194885, 300.0], [471.196686, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 197.0951 Da; putative annotation: N/A; putative formula: C12H11N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_26_HILICneg:scan:11066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327303", "EXTRACTSCAN": "5764", "SCANS": "5764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5930000000-1f3b769bbc2c733be901"}, "peaks": [[49.4762, 113.0], [59.013802, 576.0], [71.013702, 210.0], [89.024597, 610.0], [96.615898, 114.0], [101.024902, 164.0], [113.024498, 213.0], [116.072601, 373.0], [127.125504, 148.0], [128.035995, 302.0], [157.133301, 170.0], [161.046402, 236.0], [179.057007, 999.0], [201.124695, 182.0], [227.105194, 215.0], [245.115204, 474.0], [317.140808, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 231.111 Da; putative annotation: N/A; putative formula: C10H17NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:10304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327304", "EXTRACTSCAN": "5765", "SCANS": "5765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r01-9220200000-879e151f2c297f8d298a"}, "peaks": [[52.393799, 189.0], [53.361698, 156.0], [59.013802, 999.0], [71.014, 200.0], [89.024597, 352.0], [101.024399, 255.0], [119.034401, 230.0], [248.1138, 566.0], [410.163605, 575.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 222.0863 Da; putative annotation: N/A; putative formula: C8H10N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:10290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327305", "EXTRACTSCAN": "5766", "SCANS": "5766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-1596000000-f2daa82b120a8f9d991a"}, "peaks": [[52.965401, 19.0], [57.033901, 34.0], [74.624496, 18.0], [77.272903, 18.0], [81.343201, 20.0], [83.049797, 288.0], [84.053001, 19.0], [84.307899, 17.0], [88.415398, 17.0], [89.024101, 18.0], [93.834198, 19.0], [109.029602, 56.0], [117.338799, 17.0], [117.841904, 17.0], [120.840797, 18.0], [121.029404, 280.0], [122.0327, 19.0], [135.804901, 19.0], [147.045105, 60.0], [153.534897, 20.0], [158.951797, 18.0], [169.014099, 25.0], [179.070908, 66.0], [192.351196, 19.0], [195.100098, 662.0], [196.103806, 36.0], [205.086807, 634.0], [206.090302, 85.0], [209.079498, 62.0], [210.082596, 21.0], [213.110794, 22.0], [221.079407, 919.0], [222.082901, 107.0], [227.068893, 169.0], [227.128601, 29.0], [239.090103, 150.0], [276.828613, 18.0], [327.123688, 999.0], [328.127014, 229.0], [345.060913, 18.0], [345.708588, 19.0], [348.217499, 20.0], [349.107086, 232.0], [350.108307, 56.0], [359.955994, 21.0], [384.226288, 21.0], [395.777191, 19.0], [525.346619, 21.0], [526.351929, 18.0], [533.59137, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 278.1359 Da; putative annotation: N/A; putative formula: C16H24P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:11503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327306", "EXTRACTSCAN": "5767", "SCANS": "5767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4659000000-6546b04a72010c11c4bf"}, "peaks": [[59.0131, 26.0], [71.013199, 44.0], [73.929802, 21.0], [78.1866, 21.0], [83.049698, 276.0], [83.292603, 22.0], [88.060501, 21.0], [88.362999, 21.0], [89.023903, 43.0], [90.426903, 22.0], [91.912498, 51.0], [91.914803, 34.0], [92.016403, 23.0], [93.034103, 65.0], [100.408501, 20.0], [101.0242, 27.0], [103.776497, 26.0], [109.029404, 27.0], [112.985603, 111.0], [113.024399, 34.0], [115.076202, 45.0], [119.035004, 32.0], [121.029297, 335.0], [125.097198, 35.0], [129.091995, 62.0], [146.388, 25.0], [150.832993, 24.0], [158.365204, 26.0], [169.014297, 29.0], [185.1185, 118.0], [187.096802, 26.0], [189.091904, 116.0], [205.086807, 552.0], [206.0905, 63.0], [209.118805, 46.0], [235.134003, 65.0], [248.960495, 28.0], [253.092697, 60.0], [289.180908, 31.0], [292.048615, 28.0], [307.191589, 83.0], [311.128815, 999.0], [312.132507, 254.0], [315.433289, 25.0], [327.124115, 37.0], [343.486115, 28.0], [371.106506, 24.0], [441.031708, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 142.0627 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:12052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327307", "EXTRACTSCAN": "5768", "SCANS": "5768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-2917200000-34b8eb2f77ddbdf1d760"}, "peaks": [[52.016399, 24.0], [59.0131, 35.0], [61.987701, 57.0], [65.210403, 21.0], [65.907997, 25.0], [66.083397, 29.0], [71.013199, 39.0], [82.045197, 24.0], [87.913597, 25.0], [89.922501, 26.0], [91.9142, 41.0], [95.049896, 121.0], [103.239403, 26.0], [112.985703, 28.0], [113.060799, 573.0], [114.064102, 77.0], [115.076401, 27.0], [115.385399, 29.0], [123.7342, 30.0], [125.097099, 71.0], [133.994293, 31.0], [146.961502, 36.0], [147.081497, 55.0], [148.793198, 25.0], [149.060593, 130.0], [166.455002, 27.0], [173.425903, 27.0], [174.956207, 144.0], [176.399902, 27.0], [183.138794, 28.0], [187.097504, 59.0], [215.128601, 147.0], [216.066101, 30.0], [244.684097, 27.0], [297.148895, 68.0], [315.145386, 19.0], [315.160095, 999.0], [316.163208, 223.0], [411.217499, 325.0], [412.220398, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 434.1208 Da; putative annotation: N/A; putative formula: C19H18N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:1656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327308", "EXTRACTSCAN": "5769", "SCANS": "5769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0169700000-a4ddfff4cfc71ad1108b"}, "peaks": [[151.003799, 88.0], [161.024506, 20.0], [163.003799, 16.0], [178.998703, 42.0], [202.078796, 98.0], [202.100998, 12.0], [227.035202, 13.0], [243.029907, 46.0], [254.022202, 21.0], [255.029907, 176.0], [271.024811, 382.0], [271.060486, 12.0], [272.032715, 17.0], [273.040588, 11.0], [283.024597, 13.0], [300.027496, 960.0], [301.035309, 209.0], [433.113495, 40.0], [463.087799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 102.033 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327309", "EXTRACTSCAN": "5770", "SCANS": "5770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9703000000-d9838776dd8532348954"}, "peaks": [[59.012901, 227.0], [61.366402, 169.0], [71.012497, 252.0], [80.002701, 156.0], [80.844101, 147.0], [88.367798, 155.0], [89.023399, 999.0], [101.0233, 240.0], [113.023598, 270.0], [119.033501, 218.0], [124.972801, 148.0], [128.034302, 467.0], [131.0345, 198.0], [185.056595, 269.0], [281.078186, 172.0], [300.934204, 152.0], [317.146301, 767.0], [443.173615, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Oxododecanedioic acid (delta mass: 446.1944 Da; putative annotation: N/A; putative formula: C27H31N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:9872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327310", "EXTRACTSCAN": "5771", "SCANS": "5771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1190000000-bee7eb69f73a1f3b69e5"}, "peaks": [[50.879002, 12.0], [51.159801, 12.0], [51.855701, 14.0], [52.8358, 12.0], [54.341599, 14.0], [67.041298, 13.0], [67.385101, 12.0], [75.947197, 14.0], [82.7826, 15.0], [83.119301, 14.0], [99.008499, 99.0], [116.677101, 18.0], [125.0243, 18.0], [169.014099, 31.0], [177.507507, 19.0], [181.123306, 95.0], [189.092194, 28.0], [199.134094, 46.0], [207.102402, 140.0], [209.292404, 18.0], [225.113205, 328.0], [226.117096, 51.0], [229.930695, 19.0], [243.123703, 999.0], [244.127106, 124.0], [273.588501, 16.0], [300.999603, 21.0], [327.122589, 21.0], [334.443909, 17.0], [415.395996, 16.0], [434.407104, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 250.1204 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327311", "EXTRACTSCAN": "5772", "SCANS": "5772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9250000000-678bd7a6487d11a5d6a2"}, "peaks": [[50.187698, 58.0], [51.254101, 65.0], [59.0098, 106.0], [59.012501, 999.0], [61.749901, 60.0], [69.119499, 94.0], [69.123497, 479.0], [71.012398, 494.0], [85.027901, 106.0], [89.023102, 297.0], [89.548698, 68.0], [96.777603, 149.0], [101.023003, 287.0], [113.022797, 166.0], [119.033401, 191.0], [161.132004, 196.0], [205.106003, 73.0], [205.123001, 813.0], [212.148697, 66.0], [249.113205, 816.0], [281.451996, 70.0], [408.448486, 76.0], [412.762085, 69.0], [429.166199, 86.0], [429.214691, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380468-01_C27H36O14_1,3-Cyclohexanedione, 5-hydroxy-6-(2-hydroxy-2-methylpropylidene)-2,2,4,4-tetramethyl-5-[[6-O-(3,4,5-trihydroxybenzoyl)-beta-D-glucopyranosyl]oxy]-, (6Z)- (delta mass: 550.1735 Da; putative annotation: N/A; putative formula: C24H30N4O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_GE12_01_8235:scan:363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327312", "EXTRACTSCAN": "5773", "SCANS": "5773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00si-0982070000-04bda096b4d7a7c35b5e"}, "peaks": [[85.027298, 11.0], [95.010002, 17.0], [101.024101, 12.0], [111.0065, 15.0], [123.007698, 124.0], [124.016098, 64.0], [125.025101, 123.0], [127.002899, 14.0], [139.002701, 71.0], [140.011902, 62.0], [141.019897, 87.0], [151.002701, 78.0], [166.996994, 290.0], [167.0336, 13.0], [168.006897, 193.0], [169.012894, 575.0], [170.014099, 14.0], [177.041702, 59.0], [179.035599, 10.0], [181.008301, 15.0], [185.008499, 11.0], [191.000504, 17.0], [209.010605, 13.0], [209.042603, 11.0], [210.013397, 19.0], [211.024002, 391.0], [237.116898, 16.0], [241.033203, 64.0], [269.031006, 60.0], [270.03891, 83.0], [271.045288, 999.0], [272.047913, 71.0], [281.065491, 10.0], [313.058807, 46.0], [329.050903, 55.0], [330.061188, 15.0], [331.066895, 427.0], [332.065796, 16.0], [373.148987, 19.0], [485.167389, 12.0], [539.213379, 202.0], [540.217773, 37.0], [565.193726, 90.0], [566.20343, 31.0], [567.206604, 23.0], [581.240723, 15.0], [582.223816, 14.0], [583.203186, 876.0], [584.206604, 163.0], [585.206177, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 409.3214 Da; putative annotation: N/A; putative formula: C23H44N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F4_Cucumber:scan:2753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327313", "EXTRACTSCAN": "5774", "SCANS": "5774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9510100000-e18c46f6060961680bb2"}, "peaks": [[57.033901, 18.0], [59.013302, 999.0], [61.987598, 33.0], [65.039101, 82.0], [68.995003, 36.0], [69.034203, 23.0], [71.013199, 575.0], [72.992599, 34.0], [73.029297, 18.0], [81.0345, 65.0], [83.013603, 20.0], [83.050201, 37.0], [85.028999, 77.0], [87.0084, 27.0], [89.0243, 765.0], [93.034401, 143.0], [95.013603, 29.0], [95.050499, 20.0], [101.024498, 572.0], [111.081802, 28.0], [112.986099, 277.0], [113.024803, 284.0], [119.034897, 293.0], [125.097397, 88.0], [126.100098, 24.0], [136.077698, 18.0], [137.060196, 32.0], [143.0354, 60.0], [161.025299, 29.0], [161.0466, 37.0], [179.057907, 82.0], [187.098297, 62.0], [201.115601, 19.0], [225.202301, 19.0], [225.223801, 153.0], [248.963196, 62.0], [250.494202, 18.0], [253.220093, 24.0], [270.246613, 84.0], [271.23111, 72.0], [294.999115, 18.0], [296.257507, 29.0], [319.002502, 19.0], [326.464691, 19.0], [390.299896, 65.0], [406.715088, 18.0], [408.314087, 246.0], [426.326294, 106.0], [572.592529, 18.0], [588.379578, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 129.967 Da; putative annotation: N/A; putative formula: C3H2N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327314", "EXTRACTSCAN": "5775", "SCANS": "5775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-4902000000-588893a8b6e65caf810a"}, "peaks": [[52.923599, 33.0], [59.013802, 217.0], [60.573601, 37.0], [67.951797, 35.0], [68.890404, 273.0], [68.8946, 119.0], [71.013702, 155.0], [85.029602, 42.0], [89.0242, 247.0], [95.024803, 54.0], [101.024399, 117.0], [113.024002, 97.0], [113.035698, 142.0], [114.019203, 92.0], [119.035301, 81.0], [122.368599, 39.0], [128.959396, 999.0], [129.019196, 36.0], [131.046097, 376.0], [161.045898, 87.0], [168.138901, 39.0], [179.056503, 109.0], [220.938797, 49.0], [221.066803, 51.0], [262.061401, 53.0], [311.665985, 40.0], [341.108795, 588.0], [342.114685, 65.0], [454.818695, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 715.2432 Da; putative annotation: N/A; putative formula: C43H33N5O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1056.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327315", "EXTRACTSCAN": "5776", "SCANS": "5776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0915001000-8ff08801a7e8011f57b0"}, "peaks": [[97.028, 11.0], [101.021896, 38.0], [143.032104, 46.0], [161.042694, 999.0], [179.052994, 310.0], [263.079102, 154.0], [281.086304, 38.0], [323.096405, 14.0], [340.061798, 11.0], [341.106995, 853.0], [401.128998, 43.0], [623.212585, 14.0], [683.227783, 164.0], [684.245728, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 118.0417 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327316", "EXTRACTSCAN": "5777", "SCANS": "5777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-1910000000-07a30be5566aee7c4522"}, "peaks": [[59.012501, 45.0], [64.950897, 34.0], [68.996597, 55.0], [71.012497, 40.0], [71.7808, 30.0], [75.007202, 54.0], [85.027901, 78.0], [87.176598, 39.0], [91.800499, 84.0], [99.007797, 55.0], [106.103302, 34.0], [109.028198, 380.0], [111.007301, 139.0], [121.776001, 48.0], [135.0439, 376.0], [143.049103, 117.0], [147.043701, 49.0], [148.051697, 40.0], [149.008408, 38.0], [149.022797, 42.0], [149.059906, 182.0], [151.038803, 265.0], [159.043793, 53.0], [161.023804, 73.0], [161.059799, 149.0], [163.039398, 60.0], [164.046997, 60.0], [171.044098, 141.0], [174.030899, 42.0], [175.039307, 51.0], [175.955597, 31.0], [177.054794, 999.0], [179.033798, 48.0], [189.054794, 688.0], [191.0336, 71.0], [201.055603, 70.0], [203.034805, 57.0], [207.065308, 82.0], [221.045303, 402.0], [283.062408, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 633.6442 Da; putative annotation: N/A; putative formula: C41H84N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "812.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:10165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327317", "EXTRACTSCAN": "5778", "SCANS": "5778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7902001060-8a0e3aedfeea97d77318"}, "peaks": [[59.012699, 348.0], [71.012703, 251.0], [73.028297, 16.0], [83.012802, 11.0], [85.028503, 16.0], [87.007797, 31.0], [89.023399, 566.0], [95.013, 12.0], [101.023598, 390.0], [113.023697, 200.0], [119.034302, 248.0], [125.023804, 11.0], [131.0345, 51.0], [143.034607, 113.0], [149.045303, 37.0], [161.045303, 155.0], [179.055893, 247.0], [281.247894, 34.0], [282.251404, 35.0], [283.254486, 13.0], [309.278992, 21.0], [310.282898, 24.0], [337.310486, 24.0], [338.314209, 31.0], [339.316589, 15.0], [365.341705, 77.0], [366.345215, 117.0], [367.350586, 82.0], [650.64679, 172.0], [812.701477, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 657.6398 Da; putative annotation: N/A; putative formula: C40H79N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "836.696000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327318", "EXTRACTSCAN": "5779", "SCANS": "5779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7900001060-4eff5e275047d1db11e1"}, "peaks": [[59.012699, 292.0], [71.012703, 222.0], [73.028503, 12.0], [85.028503, 12.0], [87.007797, 29.0], [89.023399, 527.0], [95.013, 10.0], [101.023499, 350.0], [113.023598, 171.0], [119.034302, 247.0], [131.0345, 46.0], [143.034607, 93.0], [149.045197, 39.0], [161.045303, 146.0], [179.055893, 230.0], [393.373413, 28.0], [419.256287, 21.0], [420.258606, 13.0], [674.646729, 147.0], [749.508118, 70.0], [836.69989, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 97.0526 Da; putative annotation: N/A; putative formula: C5H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:8537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327319", "EXTRACTSCAN": "5780", "SCANS": "5780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-3952000000-6e846cf36a677bab0683"}, "peaks": [[55.431, 27.0], [57.033901, 35.0], [59.013302, 44.0], [65.060303, 29.0], [66.409599, 34.0], [70.896103, 38.0], [71.013496, 64.0], [71.901199, 30.0], [73.654099, 30.0], [83.049896, 508.0], [83.393501, 32.0], [84.483803, 32.0], [87.256897, 30.0], [91.912399, 47.0], [91.914902, 47.0], [101.024399, 43.0], [102.050201, 31.0], [103.534698, 34.0], [109.029503, 190.0], [109.253197, 40.0], [113.0242, 53.0], [116.567596, 36.0], [121.029404, 496.0], [124.927597, 31.0], [125.097099, 463.0], [126.1007, 65.0], [141.538498, 36.0], [147.045395, 118.0], [150.9897, 34.0], [169.014893, 41.0], [179.071396, 76.0], [180.25, 34.0], [187.097504, 623.0], [188.101303, 118.0], [202.981293, 37.0], [205.014496, 121.0], [205.086807, 999.0], [206.0905, 183.0], [217.087402, 48.0], [259.178497, 37.0], [280.869904, 39.0], [303.89389, 41.0], [323.057098, 135.0], [327.123596, 337.0], [328.127991, 67.0], [334.514099, 36.0], [359.93811, 38.0], [392.14801, 39.0], [423.187286, 62.0], [424.177094, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 370.1994 Da; putative annotation: N/A; putative formula: C19H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:2419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327320", "EXTRACTSCAN": "5781", "SCANS": "5781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9302050000-60279eae9840f5b9ac38"}, "peaks": [[55.641701, 28.0], [57.695202, 62.0], [57.937199, 30.0], [59.012501, 448.0], [71.012497, 409.0], [72.992104, 28.0], [73.028099, 140.0], [74.042198, 32.0], [75.007301, 42.0], [76.198097, 31.0], [85.028397, 76.0], [89.023201, 213.0], [99.007599, 150.0], [101.023003, 186.0], [106.481102, 31.0], [113.022903, 86.0], [119.033699, 41.0], [125.022598, 31.0], [131.0336, 55.0], [149.044296, 142.0], [161.044693, 41.0], [168.287003, 26.0], [191.054504, 44.0], [197.158203, 29.0], [225.149506, 29.0], [233.066193, 58.0], [382.489807, 27.0], [387.202698, 402.0], [404.580811, 28.0], [427.664612, 30.0], [481.418213, 31.0], [519.244812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxy-4-methoxybenzoic acid (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327321", "EXTRACTSCAN": "5782", "SCANS": "5782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-0690000000-75957e27d8ca2477e9de"}, "peaks": [[61.987, 49.0], [79.9562, 57.0], [80.963997, 40.0], [96.9589, 126.0], [118.940804, 163.0], [120.936897, 36.0], [124.015404, 359.0], [125.019203, 27.0], [139.002197, 24.0], [139.039307, 110.0], [152.916504, 84.0], [154.945099, 22.0], [168.0056, 456.0], [176.929092, 112.0], [177.928604, 21.0], [180.911407, 79.0], [183.029205, 999.0], [184.032806, 93.0], [194.938995, 55.0], [196.919006, 59.0], [196.935806, 22.0], [214.913696, 175.0], [214.931793, 23.0], [215.913696, 65.0], [216.910599, 83.0], [218.995895, 41.0], [228.929703, 540.0], [229.929398, 315.0], [230.894699, 52.0], [230.925797, 247.0], [231.926605, 35.0], [232.891098, 29.0], [232.924194, 46.0], [234.888107, 44.0], [242.945007, 188.0], [243.945908, 96.0], [244.843597, 230.0], [244.884094, 36.0], [244.941803, 80.0], [246.841797, 58.0], [246.939697, 39.0], [247.940598, 22.0], [248.939896, 34.0], [260.871613, 75.0], [260.956299, 307.0], [261.956787, 186.0], [262.854187, 60.0], [262.954498, 198.0], [262.987091, 212.0], [263.059692, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Ala (delta mass: 342.1176 Da; putative annotation: N/A; putative formula: C13H18N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_24:scan:5539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327322", "EXTRACTSCAN": "5783", "SCANS": "5783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1920000000-8eaa036bf1065efcb139"}, "peaks": [[88.039299, 175.0], [98.023399, 11.0], [113.0345, 85.0], [124.039398, 14.0], [141.065704, 14.0], [168.029205, 252.0], [185.016998, 11.0], [185.055801, 999.0], [185.104507, 11.0], [186.059006, 34.0], [203.019806, 31.0], [203.066498, 324.0], [204.069595, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 43.0048 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:2218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327323", "EXTRACTSCAN": "5784", "SCANS": "5784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-88e90037c94dbfe6ee04"}, "peaks": [[116.049202, 28.0], [123.080399, 16.0], [125.095901, 79.0], [141.091095, 14.0], [143.106201, 21.0], [144.044205, 999.0], [187.050598, 136.0], [187.096405, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 43.95 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:3131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327324", "EXTRACTSCAN": "5785", "SCANS": "5785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0950000000-fd05f4d3df9836c60938"}, "peaks": [[92.994102, 17.0], [93.033096, 12.0], [108.020203, 15.0], [117.033096, 15.0], [118.0411, 15.0], [119.048698, 39.0], [121.028198, 49.0], [126.999802, 24.0], [133.028198, 15.0], [136.014999, 10.0], [156.057297, 21.0], [157.026199, 17.0], [157.064499, 46.0], [159.005203, 45.0], [161.022995, 31.0], [167.049103, 413.0], [177.0159, 70.0], [184.051102, 21.0], [185.022202, 100.0], [185.059799, 999.0], [203.031693, 114.0], [211.039307, 138.0], [221.0056, 26.0], [228.989899, 14.0], [229.011398, 69.0], [229.050003, 836.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 720.3571 Da; putative annotation: N/A; putative formula: C40H48N8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:12179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327325", "EXTRACTSCAN": "5786", "SCANS": "5786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9510000000-13a851c395f328ad0925"}, "peaks": [[54.759701, 99.0], [59.013, 789.0], [60.301102, 116.0], [67.250504, 119.0], [71.0131, 560.0], [72.634499, 103.0], [75.573196, 123.0], [78.269501, 115.0], [79.537399, 113.0], [83.013298, 163.0], [85.437798, 126.0], [87.008102, 228.0], [87.4459, 130.0], [89.023903, 999.0], [91.757599, 143.0], [91.913498, 237.0], [99.721901, 173.0], [101.024101, 562.0], [113.024399, 428.0], [117.690498, 127.0], [125.0243, 322.0], [126.5746, 125.0], [146.677002, 126.0], [161.045807, 427.0], [169.014099, 144.0], [176.055695, 146.0], [179.055801, 143.0], [203.376404, 143.0], [208.501801, 120.0], [226.436203, 140.0], [241.626602, 127.0], [275.716614, 146.0], [310.122711, 152.0], [379.473389, 139.0], [397.136993, 136.0], [469.047913, 138.0], [529.868286, 146.0], [587.297424, 151.0], [602.046082, 153.0], [746.118774, 137.0], [863.175781, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5`-monophosphate (delta mass: 97.987 Da; putative annotation: N/A; putative formula: CH-2N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:3289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327326", "EXTRACTSCAN": "5787", "SCANS": "5787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3109000000-aca7e7fa2fc07dcdc615"}, "peaks": [[78.959396, 57.0], [96.958397, 242.0], [96.966003, 106.0], [152.001007, 212.0], [211.003098, 94.0], [347.036713, 999.0], [401.141205, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327327", "EXTRACTSCAN": "5788", "SCANS": "5788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9104000000-ba62df164ef1929bd5bb"}, "peaks": [[59.0126, 14.0], [69.710403, 10.0], [87.003197, 14.0], [87.0075, 999.0], [92.926697, 51.0], [94.923798, 43.0], [98.059799, 141.0], [100.038902, 20.0], [101.023399, 14.0], [102.055, 10.0], [119.033798, 36.0], [126.055, 13.0], [165.836502, 42.0], [167.833298, 14.0], [170.044907, 120.0], [290.088501, 17.0], [308.061493, 11.0], [308.098785, 665.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:8315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327328", "EXTRACTSCAN": "5789", "SCANS": "5789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-2914000000-c3e233a32705e4498740"}, "peaks": [[51.310501, 46.0], [51.7397, 45.0], [52.7076, 49.0], [57.033798, 96.0], [60.7019, 49.0], [72.702599, 50.0], [73.064003, 51.0], [78.403397, 51.0], [87.1241, 55.0], [91.912201, 60.0], [93.034103, 59.0], [100.514603, 53.0], [109.029503, 137.0], [109.589798, 48.0], [116.131104, 56.0], [121.029297, 139.0], [131.505295, 60.0], [139.230804, 56.0], [144.639603, 60.0], [144.7854, 54.0], [158.876907, 54.0], [165.055496, 999.0], [166.059799, 61.0], [167.674393, 46.0], [179.071106, 391.0], [187.866806, 50.0], [188.166702, 48.0], [200.301697, 49.0], [205.068497, 57.0], [223.0979, 72.0], [234.017593, 78.0], [235.097305, 60.0], [237.210403, 55.0], [313.617706, 64.0], [345.134003, 843.0], [346.138611, 160.0], [366.012604, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 248.0895 Da; putative annotation: N/A; putative formula: C10H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:2064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327329", "EXTRACTSCAN": "5790", "SCANS": "5790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1900400000-5d0d992035ccdb257784"}, "peaks": [[57.033901, 72.0], [65.002602, 69.0], [81.034302, 33.0], [83.013496, 173.0], [93.0345, 12.0], [97.029404, 25.0], [103.039703, 15.0], [107.013802, 175.0], [109.028999, 15.0], [121.029602, 16.0], [124.016502, 37.0], [125.024399, 521.0], [131.014008, 12.0], [137.024597, 14.0], [139.039902, 20.0], [149.024994, 16.0], [149.996506, 11.0], [151.003693, 728.0], [168.0065, 33.0], [169.014603, 134.0], [175.003296, 41.0], [193.013901, 32.0], [211.024307, 18.0], [399.09201, 17.0], [417.103912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 46.0636 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327330", "EXTRACTSCAN": "5791", "SCANS": "5791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0960420000-d4a27c40e60e8b80732e"}, "peaks": [[92.070999, 21.0], [109.0289, 54.0], [118.904297, 22.0], [125.0233, 999.0], [126.026802, 25.0], [135.044403, 29.0], [136.691101, 22.0], [137.023193, 179.0], [145.028397, 56.0], [151.039505, 59.0], [161.009995, 24.0], [161.023193, 334.0], [165.018707, 37.0], [173.536102, 391.0], [173.554703, 66.0], [175.037903, 26.0], [179.0336, 62.0], [203.070908, 47.0], [205.049301, 51.0], [243.064896, 61.0], [245.046402, 30.0], [245.080597, 165.0], [273.03891, 66.0], [281.042908, 32.0], [282.462189, 21.0], [283.326813, 24.0], [287.055115, 161.0], [289.070709, 911.0], [289.108002, 25.0], [290.074402, 67.0], [299.055115, 61.0], [339.085205, 37.0], [381.095612, 27.0], [407.076294, 478.0], [408.080994, 31.0], [425.087402, 433.0], [426.092987, 48.0], [451.102112, 98.0], [459.149597, 28.0], [477.160889, 27.0], [577.134827, 620.0], [578.13739, 84.0], [623.196594, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Glu-Cys (delta mass: 154.0996 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500MLNEG:scan:1219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327331", "EXTRACTSCAN": "5792", "SCANS": "5792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-1920000000-9e99369c7eda50acef25"}, "peaks": [[79.7985, 56.0], [86.023697, 162.0], [99.997597, 136.0], [120.011703, 117.0], [123.224602, 51.0], [127.086502, 162.0], [128.034393, 999.0], [153.065994, 88.0], [171.076996, 597.0], [215.0672, 68.0], [222.565704, 92.0], [231.045197, 89.0], [249.054794, 213.0], [283.109589, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 287.1526 Da; putative annotation: N/A; putative formula: C10H21N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327332", "EXTRACTSCAN": "5793", "SCANS": "5793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4490000000-101f6be02e9649f35ba8"}, "peaks": [[59.012901, 95.0], [59.013401, 118.0], [71.012299, 124.0], [71.012802, 223.0], [71.013397, 305.0], [71.014, 251.0], [71.014503, 148.0], [72.991997, 110.0], [72.992599, 165.0], [72.993202, 156.0], [72.993797, 97.0], [85.027702, 182.0], [85.028397, 350.0], [85.029198, 513.0], [85.0299, 467.0], [85.030602, 288.0], [85.031403, 123.0], [95.012802, 118.0], [95.013702, 154.0], [95.014503, 120.0], [113.0205, 97.0], [113.021599, 332.0], [113.022797, 661.0], [113.023903, 999.0], [113.025101, 957.0], [113.026199, 605.0], [113.027298, 277.0], [175.0242, 119.0], [175.026398, 108.0], [193.0336, 97.0], [193.036194, 105.0], [212.135406, 121.0], [212.138306, 390.0], [212.141296, 692.0], [212.144196, 935.0], [212.147095, 764.0], [212.150101, 454.0], [212.153, 167.0], [242.145996, 159.0], [242.149506, 339.0], [242.153107, 533.0], [242.156693, 550.0], [242.160294, 362.0], [242.163803, 180.0], [286.131989, 166.0], [286.136597, 407.0], [286.141205, 668.0], [286.145813, 769.0], [286.150391, 543.0], [286.154999, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate (delta mass: 402.0118 Da; putative annotation: N/A; putative formula: C11H16O12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3120:scan:386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327333", "EXTRACTSCAN": "5794", "SCANS": "5794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0139000000-111f40996cad2dd03439"}, "peaks": [[124.015297, 18.0], [138.031998, 24.0], [144.994003, 13.0], [155.978302, 12.0], [166.026901, 50.0], [167.035995, 99.0], [168.038101, 14.0], [172.964294, 12.0], [181.050797, 89.0], [182.049896, 19.0], [193.016296, 54.0], [203.984207, 28.0], [204.981598, 35.0], [216.533096, 20.0], [216.945801, 398.0], [217.951096, 31.0], [218.944595, 129.0], [218.983902, 11.0], [224.005005, 16.0], [227.046402, 21.0], [230.970398, 15.0], [245.007797, 17.0], [259.015808, 35.0], [267.024811, 12.0], [279.971497, 18.0], [287.017212, 21.0], [299.981415, 10.0], [303.014496, 15.0], [306.953888, 42.0], [307.966888, 36.0], [323.981812, 13.0], [331.012909, 45.0], [332.006989, 12.0], [334.958496, 23.0], [335.959991, 12.0], [336.953796, 28.0], [340.957794, 19.0], [365.2966, 14.0], [366.978302, 999.0], [367.983185, 160.0], [368.974609, 305.0], [369.078613, 12.0], [369.9729, 10.0], [370.398285, 16.0], [399.007385, 309.0], [400.012604, 57.0], [400.972504, 31.0], [401.0112, 41.0], [503.038391, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 316.2617 Da; putative annotation: N/A; putative formula: C18H36O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_CordSerum:scan:6087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327334", "EXTRACTSCAN": "5795", "SCANS": "5795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0493000000-87f3a059f5d8e644f9c3"}, "peaks": [[54.037701, 10.0], [92.062103, 27.0], [94.572304, 11.0], [107.050301, 17.0], [118.816902, 12.0], [121.029198, 70.0], [127.112801, 105.0], [129.986099, 11.0], [134.037201, 275.0], [147.008698, 15.0], [155.359604, 11.0], [174.983902, 12.0], [205.159805, 32.0], [216.331802, 12.0], [233.154694, 68.0], [277.119812, 14.0], [277.144409, 999.0], [285.804688, 13.0], [293.877502, 12.0], [315.253815, 442.0], [402.981201, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 367.1379 Da; putative annotation: N/A; putative formula: C16H21N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:1269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327335", "EXTRACTSCAN": "5796", "SCANS": "5796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-3950000000-4829362b9dd58b7edb89"}, "peaks": [[55.006001, 31.0], [55.314201, 29.0], [59.0135, 88.0], [61.592098, 39.0], [64.254402, 34.0], [65.018898, 33.0], [75.008499, 51.0], [85.029198, 119.0], [92.063797, 70.0], [95.013901, 57.0], [99.008598, 78.0], [103.003502, 86.0], [108.045403, 151.0], [113.024399, 999.0], [117.019302, 45.0], [128.295807, 37.0], [128.676102, 37.0], [136.448303, 38.0], [175.024796, 378.0], [203.049103, 38.0], [243.132294, 42.0], [254.337296, 39.0], [256.945709, 37.0], [284.077515, 906.0], [287.869202, 36.0], [313.6091, 40.0], [325.974091, 44.0], [400.678406, 41.0], [452.903992, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 334.2145 Da; putative annotation: N/A; putative formula: C20H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327336", "EXTRACTSCAN": "5797", "SCANS": "5797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-3809010000-36121e3a908a0db1db76"}, "peaks": [[59.013599, 49.0], [71.013603, 35.0], [75.008499, 32.0], [81.601402, 11.0], [85.029404, 121.0], [87.008598, 11.0], [89.024597, 12.0], [95.013802, 65.0], [99.008698, 41.0], [103.003502, 34.0], [113.016197, 16.0], [113.024399, 516.0], [115.003304, 15.0], [117.019302, 17.0], [129.019501, 16.0], [149.6866, 11.0], [157.014603, 18.0], [169.124603, 13.0], [175.024704, 252.0], [289.021912, 13.0], [333.207214, 999.0], [441.158112, 51.0], [509.234009, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 417.1929 Da; putative annotation: N/A; putative formula: C20H28N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "592.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327337", "EXTRACTSCAN": "5798", "SCANS": "5798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-1902000000-12083b94ae9837a9460f"}, "peaks": [[59.0135, 54.0], [62.3512, 17.0], [71.013702, 34.0], [72.030502, 17.0], [75.008598, 45.0], [85.029297, 195.0], [92.064903, 34.0], [95.013702, 40.0], [99.008598, 109.0], [99.624802, 21.0], [103.003601, 88.0], [113.024399, 999.0], [117.019699, 34.0], [129.019394, 57.0], [145.061905, 208.0], [151.040298, 39.0], [152.071594, 791.0], [155.280899, 19.0], [166.087601, 24.0], [175.024796, 490.0], [175.0401, 27.0], [212.002808, 26.0], [245.686295, 22.0], [263.104004, 160.0], [273.441803, 23.0], [327.074493, 28.0], [328.068115, 41.0], [328.104401, 672.0], [416.141998, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 89.9964 Da; putative annotation: N/A; putative formula: C3H6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-2_neg:scan:6177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327338", "EXTRACTSCAN": "5799", "SCANS": "5799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-0900000000-8b55fff9d42aecc459ff"}, "peaks": [[116.044098, 408.0], [116.054001, 272.0], [128.047302, 999.0], [130.073898, 288.0], [147.045898, 153.0], [158.055496, 951.0], [204.066193, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 87.0316 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "154.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:1_Col_0h:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327339", "EXTRACTSCAN": "5800", "SCANS": "5800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-9500000000-599d6ace0ec1790e170d"}, "peaks": [[58.028801, 292.0], [65.013603, 118.0], [65.997704, 125.0], [66.033997, 80.0], [67.029297, 999.0], [71.677597, 68.0], [73.688698, 63.0], [81.044899, 101.0], [82.0289, 666.0], [82.040298, 316.0], [82.0653, 72.0], [83.024101, 249.0], [83.041702, 61.0], [83.049301, 284.0], [85.039902, 373.0], [86.201202, 69.0], [87.302498, 63.0], [95.024101, 127.0], [99.055397, 105.0], [108.019501, 145.0], [108.056, 310.0], [108.9142, 71.0], [111.018997, 102.0], [112.014503, 120.0], [112.039597, 184.0], [124.279198, 67.0], [126.029999, 104.0], [127.050499, 309.0], [131.414505, 73.0], [154.013901, 201.0], [154.025604, 252.0], [154.050201, 256.0], [154.061798, 214.0], [154.087097, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 550.1333 Da; putative annotation: N/A; putative formula: C26H30O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327340", "EXTRACTSCAN": "5801", "SCANS": "5801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9862100000-21e707d39c48984d0ae1"}, "peaks": [[55.454102, 93.0], [57.033501, 120.0], [67.133904, 83.0], [69.647797, 101.0], [74.520798, 86.0], [82.076897, 87.0], [85.028397, 978.0], [97.053802, 86.0], [117.747101, 105.0], [129.018707, 150.0], [147.029099, 163.0], [160.880493, 95.0], [191.018997, 999.0], [209.029694, 790.0], [216.465103, 218.0], [291.889099, 85.0], [303.507507, 260.0], [385.077515, 171.0], [463.254913, 106.0], [482.545593, 104.0], [662.284485, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 540.0995 Da; putative annotation: N/A; putative formula: C22H28N4O4S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327341", "EXTRACTSCAN": "5802", "SCANS": "5802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-7953000000-bb9100717ab7e5bb4943"}, "peaks": [[57.033501, 51.0], [59.012798, 39.0], [60.950802, 29.0], [64.7808, 34.0], [64.957497, 26.0], [70.611801, 28.0], [73.104797, 31.0], [78.902298, 30.0], [85.028503, 999.0], [91.939697, 30.0], [129.018204, 140.0], [130.706497, 28.0], [130.713593, 33.0], [140.729294, 29.0], [141.015503, 47.0], [143.095398, 29.0], [146.443893, 31.0], [147.029205, 295.0], [152.887207, 30.0], [163.039001, 65.0], [164.713699, 28.0], [191.019104, 904.0], [201.031601, 31.0], [209.029602, 419.0], [213.001099, 313.0], [231.012299, 158.0], [231.260101, 32.0], [289.109802, 33.0], [299.030212, 30.0], [303.496613, 102.0], [355.0672, 215.0], [364.118988, 34.0], [377.0495, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 160.1105 Da; putative annotation: N/A; putative formula: C8H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327342", "EXTRACTSCAN": "5803", "SCANS": "5803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-3901000000-d6e10b9171b07eb24494"}, "peaks": [[50.235699, 19.0], [55.226101, 19.0], [57.034199, 23.0], [59.0135, 81.0], [62.0163, 18.0], [71.013702, 98.0], [72.993103, 36.0], [75.008698, 135.0], [85.029404, 256.0], [87.008499, 39.0], [87.044998, 147.0], [92.063904, 39.0], [95.013603, 90.0], [98.412102, 31.0], [99.008499, 74.0], [103.0037, 74.0], [112.624001, 23.0], [113.024399, 927.0], [115.0765, 268.0], [129.019394, 36.0], [140.418594, 25.0], [145.061707, 82.0], [159.102493, 999.0], [175.024902, 186.0], [187.444702, 23.0], [193.035507, 35.0], [249.578003, 27.0], [267.135498, 139.0], [293.739014, 24.0], [335.068787, 39.0], [335.182312, 505.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 468.1419 Da; putative annotation: N/A; putative formula: C23H12N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "921.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327343", "EXTRACTSCAN": "5804", "SCANS": "5804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3390300000-3372d9de7f0f06121e1b"}, "peaks": [[71.012199, 63.0], [72.991501, 26.0], [75.007103, 40.0], [85.027802, 131.0], [87.007103, 22.0], [89.022903, 14.0], [95.012199, 39.0], [99.007103, 49.0], [101.0382, 12.0], [103.002098, 17.0], [113.022697, 229.0], [115.002197, 20.0], [117.017601, 19.0], [117.033096, 12.0], [129.017807, 12.0], [131.048492, 17.0], [159.043701, 27.0], [175.023697, 69.0], [186.031204, 23.0], [231.080902, 12.0], [247.075607, 24.0], [249.091797, 11.0], [259.077087, 16.0], [275.070892, 35.0], [276.079315, 53.0], [277.086792, 999.0], [453.118988, 469.0], [467.137299, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 220.035 Da; putative annotation: N/A; putative formula: C15H8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_98NEG:scan:3947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327344", "EXTRACTSCAN": "5805", "SCANS": "5805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-3902000000-333b1877017e3b811523"}, "peaks": [[53.266499, 10.0], [71.014198, 35.0], [75.009102, 42.0], [85.029999, 379.0], [87.0093, 36.0], [89.025002, 13.0], [92.027397, 27.0], [95.014503, 184.0], [99.009399, 150.0], [103.004204, 47.0], [111.009399, 17.0], [113.0252, 999.0], [115.004303, 24.0], [117.020103, 63.0], [129.020294, 48.0], [136.0177, 53.0], [146.939697, 21.0], [151.041107, 696.0], [157.015594, 18.0], [157.753601, 12.0], [162.395798, 10.0], [173.473999, 34.0], [174.957397, 19.0], [175.026093, 270.0], [217.822098, 11.0], [243.001495, 11.0], [298.635803, 10.0], [327.07489, 602.0], [395.062988, 33.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 62.0367 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:2307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327345", "EXTRACTSCAN": "5806", "SCANS": "5806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-8910000000-ac14a3aa9113c8143784"}, "peaks": [[55.0182, 21.0], [57.033901, 19.0], [58.005199, 23.0], [59.0103, 13.0], [59.013199, 194.0], [71.013298, 563.0], [72.992599, 44.0], [73.028999, 246.0], [75.008301, 29.0], [75.575104, 11.0], [83.013397, 101.0], [85.029198, 310.0], [87.008598, 29.0], [89.024101, 87.0], [95.013702, 33.0], [97.029404, 24.0], [99.008698, 141.0], [101.024399, 999.0], [113.024399, 313.0], [125.024101, 12.0], [129.019104, 29.0], [131.034897, 17.0], [139.612305, 10.0], [143.034805, 36.0], [159.029999, 100.0], [161.045502, 452.0], [223.082199, 413.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 131.0377 Da; putative annotation: N/A; putative formula: C8H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327346", "EXTRACTSCAN": "5807", "SCANS": "5807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-6902000000-26f697983bfde2cab359"}, "peaks": [[59.013699, 294.0], [71.013901, 263.0], [72.993103, 335.0], [73.029503, 121.0], [75.008797, 118.0], [78.959198, 37.0], [85.029503, 214.0], [87.008797, 137.0], [89.024498, 109.0], [95.013901, 45.0], [96.959999, 347.0], [96.969498, 157.0], [99.008797, 56.0], [101.024498, 139.0], [103.0037, 104.0], [113.024498, 493.0], [114.027901, 30.0], [116.928497, 29.0], [117.019402, 23.0], [120.045502, 24.0], [129.019394, 51.0], [131.035095, 130.0], [132.045807, 61.0], [133.014603, 43.0], [144.9599, 34.0], [145.014496, 23.0], [146.024994, 84.0], [147.032898, 53.0], [148.040497, 174.0], [149.044693, 22.0], [157.014206, 30.0], [160.040497, 255.0], [163.024796, 29.0], [172.041, 27.0], [172.991394, 27.0], [174.056595, 33.0], [174.955994, 26.0], [175.025208, 85.0], [186.929001, 31.0], [188.949203, 31.0], [193.035599, 999.0], [194.039093, 60.0], [202.051498, 22.0], [203.082596, 47.0], [228.977097, 25.0], [277.006592, 154.0], [279.004395, 61.0], [287.035492, 28.0], [323.038513, 23.0], [324.072998, 978.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 133.0734 Da; putative annotation: N/A; putative formula: C5H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27LM_BESC-307-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run156:scan:4991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327347", "EXTRACTSCAN": "5808", "SCANS": "5808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1921100000-ce96181f5d46ee1fb96e"}, "peaks": [[59.013199, 67.0], [60.534302, 10.0], [71.013397, 90.0], [73.028801, 12.0], [86.060204, 12.0], [87.008499, 20.0], [89.024101, 201.0], [101.024399, 161.0], [113.024399, 45.0], [118.624496, 10.0], [119.034698, 159.0], [129.019302, 16.0], [131.035095, 61.0], [132.066605, 999.0], [143.034698, 33.0], [159.029694, 48.0], [161.045502, 118.0], [179.056, 721.0], [221.066498, 329.0], [225.2854, 10.0], [258.824707, 11.0], [271.370605, 11.0], [281.087708, 233.0], [341.108398, 424.0], [435.05719, 11.0], [441.719086, 11.0], [461.899414, 13.0], [469.182495, 11.0], [474.118805, 17.0], [474.182892, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Methyl-6-oxopyran-3-yl)butanoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327348", "EXTRACTSCAN": "5809", "SCANS": "5809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-7a909a590cc2093620b6"}, "peaks": [[59.012402, 51.0], [107.085098, 11.0], [109.064499, 50.0], [133.064301, 24.0], [135.0439, 175.0], [151.075394, 356.0], [153.054703, 65.0], [177.054703, 95.0], [195.065399, 999.0], [203.033997, 42.0], [205.050003, 19.0], [219.064606, 12.0], [233.043793, 11.0], [245.046402, 17.0], [263.054504, 107.0], [263.091797, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid (delta mass: 128.0539 Da; putative annotation: N/A; putative formula: C4H8N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_25:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327349", "EXTRACTSCAN": "5810", "SCANS": "5810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0196000000-a2342e2dd7cc759300f8"}, "peaks": [[90.970001, 16.0], [112.0755, 17.0], [118.964996, 53.0], [127.965401, 36.0], [130.086105, 35.0], [146.960007, 31.0], [173.9711, 38.0], [186.147903, 16.0], [214.038605, 14.0], [230.034195, 273.0], [230.139297, 117.0], [232.050003, 617.0], [242.034607, 171.0], [254.071503, 21.0], [268.086914, 15.0], [270.102386, 157.0], [276.040009, 22.0], [284.082092, 53.0], [296.080688, 66.0], [314.092285, 999.0], [316.163788, 11.0], [360.096405, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 588.1094 Da; putative annotation: N/A; putative formula: C24H32N2O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-ACR12d:scan:5708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327350", "EXTRACTSCAN": "5811", "SCANS": "5811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053f-4690000000-37470039a1e9afa852f6"}, "peaks": [[57.032902, 68.0], [57.308998, 19.0], [59.011902, 35.0], [65.323601, 19.0], [71.012299, 37.0], [72.991501, 51.0], [75.007301, 25.0], [84.020302, 38.0], [85.027802, 882.0], [85.170303, 20.0], [87.007004, 29.0], [115.247299, 21.0], [125.3881, 23.0], [129.017593, 103.0], [133.012894, 32.0], [135.043503, 53.0], [138.695404, 21.0], [141.015305, 238.0], [147.028397, 129.0], [149.691101, 19.0], [150.999802, 25.0], [154.995102, 47.0], [170.989304, 26.0], [179.033707, 222.0], [190.499603, 19.0], [191.018494, 691.0], [193.048904, 32.0], [194.9897, 60.0], [201.016098, 35.0], [209.029404, 999.0], [213.000504, 281.0], [217.015305, 24.0], [218.058899, 24.0], [231.011597, 945.0], [231.034897, 43.0], [245.027206, 33.0], [270.834595, 22.0], [285.124298, 28.0], [315.902191, 21.0], [331.046509, 23.0], [385.075287, 32.0], [389.183685, 25.0], [393.045013, 117.0], [407.05661, 31.0], [603.575195, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 80.1058 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep2:scan:4888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327351", "EXTRACTSCAN": "5812", "SCANS": "5812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0090000000-3c756d6f9fd78e918fa7"}, "peaks": [[73.029503, 15.0], [78.918999, 12.0], [79.957397, 18.0], [80.965202, 45.0], [85.029602, 14.0], [96.960197, 27.0], [111.008904, 13.0], [124.016701, 39.0], [126.905197, 16.0], [135.081802, 19.0], [137.097397, 19.0], [173.097595, 22.0], [189.0923, 20.0], [189.128799, 41.0], [199.112701, 12.0], [205.087601, 17.0], [205.123703, 71.0], [205.160202, 21.0], [213.0327, 999.0], [213.196106, 17.0], [215.2724, 17.0], [217.087402, 32.0], [217.123596, 163.0], [231.139099, 18.0], [233.118607, 49.0], [246.089905, 53.0], [249.077301, 15.0], [249.113495, 93.0], [249.149796, 158.0], [261.077789, 16.0], [261.113403, 154.0], [279.123993, 45.0], [292.988708, 56.0], [293.048798, 10.0], [293.069305, 28.0], [293.086487, 10.0], [293.103485, 170.0], [293.139587, 663.0], [293.17749, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 318.0715 Da; putative annotation: N/A; putative formula: C20H14O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:8483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327352", "EXTRACTSCAN": "5813", "SCANS": "5813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3759000000-5b5bae9d90b2833fd1a1"}, "peaks": [[62.289001, 37.0], [66.041901, 28.0], [70.276703, 27.0], [74.939003, 34.0], [83.049797, 150.0], [85.029099, 109.0], [89.024101, 69.0], [96.960701, 33.0], [112.272797, 36.0], [112.985703, 100.0], [113.0243, 128.0], [115.459999, 31.0], [115.481903, 29.0], [121.029503, 212.0], [125.0242, 35.0], [131.0354, 35.0], [147.045197, 115.0], [147.817596, 35.0], [165.055298, 35.0], [169.014297, 129.0], [173.7164, 34.0], [179.071198, 77.0], [196.363205, 34.0], [205.086899, 634.0], [206.090607, 71.0], [208.854904, 36.0], [219.781906, 35.0], [300.999115, 75.0], [327.12381, 999.0], [328.126587, 153.0], [337.215302, 34.0], [431.326599, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 296.0895 Da; putative annotation: N/A; putative formula: C14H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:10477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327353", "EXTRACTSCAN": "5814", "SCANS": "5814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-2923000000-1afc0cc23635adea337c"}, "peaks": [[50.960999, 62.0], [52.8778, 60.0], [53.254398, 56.0], [56.004799, 66.0], [59.013199, 67.0], [76.917297, 69.0], [83.049896, 164.0], [84.924301, 64.0], [85.433098, 64.0], [101.392197, 68.0], [117.034897, 76.0], [119.050301, 79.0], [121.029503, 197.0], [132.307999, 74.0], [141.597, 74.0], [145.029495, 999.0], [163.040207, 129.0], [169.014099, 189.0], [172.6017, 65.0], [187.0401, 147.0], [189.0923, 103.0], [191.461395, 72.0], [205.087097, 315.0], [217.602905, 80.0], [276.730499, 72.0], [285.004395, 252.0], [311.129089, 521.0], [312.132385, 150.0], [325.201294, 91.0], [380.656708, 88.0], [444.172913, 85.0], [491.667694, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_34:scan:1880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327354", "EXTRACTSCAN": "5815", "SCANS": "5815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1940000000-4310fa0c4869909c262d"}, "peaks": [[50.0336, 51.0], [55.6856, 46.0], [79.957497, 66.0], [88.038902, 63.0], [91.080299, 59.0], [112.984901, 67.0], [134.055893, 102.0], [134.067001, 101.0], [163.028198, 62.0], [178.050705, 999.0], [208.495102, 49.0], [219.830902, 106.0], [219.855606, 116.0], [221.826599, 196.0], [221.854294, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pinostilbene (delta mass: 612.2098 Da; putative annotation: N/A; putative formula: C28H33N6O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8353:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327355", "EXTRACTSCAN": "5816", "SCANS": "5816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-88e7ccb07ff0106efba3"}, "peaks": [[197.062393, 21.0], [225.055801, 52.0], [226.066299, 11.0], [239.070206, 11.0], [240.080307, 31.0], [241.087494, 999.0], [242.092407, 42.0], [403.140686, 46.0], [449.151215, 28.0], [483.181793, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309057 Benzoic acid + 2O, O-Hex (delta mass: 164.047 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64LM_BESC-845-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run123:scan:3293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327356", "EXTRACTSCAN": "5817", "SCANS": "5817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0924800000-8e9093a527454a583871"}, "peaks": [[59.013302, 17.0], [68.997704, 20.0], [71.013496, 12.0], [97.0298, 14.0], [108.0215, 42.0], [109.029503, 180.0], [111.009003, 14.0], [119.050301, 17.0], [121.021301, 14.0], [121.029503, 187.0], [123.045303, 30.0], [125.0243, 31.0], [135.029999, 67.0], [135.045197, 18.0], [139.003601, 10.0], [149.0242, 30.0], [151.004303, 33.0], [151.0401, 135.0], [152.011307, 52.0], [153.019302, 260.0], [163.040695, 38.0], [165.019501, 12.0], [175.024597, 23.0], [175.040207, 34.0], [177.018997, 10.0], [178.998703, 30.0], [179.035095, 26.0], [181.050598, 244.0], [191.034302, 10.0], [193.014008, 19.0], [253.071793, 26.0], [255.066803, 13.0], [271.024689, 23.0], [287.022003, 10.0], [297.061615, 393.0], [299.055115, 14.0], [303.05011, 14.0], [305.064209, 13.0], [315.072388, 414.0], [316.022308, 160.0], [316.073914, 19.0], [317.030212, 25.0], [317.076813, 40.0], [343.043793, 19.0], [357.082214, 32.0], [361.055786, 22.0], [419.063293, 13.0], [461.071808, 24.0], [479.082489, 999.0], [479.126099, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(4-HYDROXYPHENYL)PROPIONIC ACID (delta mass: 166.0652 Da; putative annotation: N/A; putative formula: C8H11N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327357", "EXTRACTSCAN": "5818", "SCANS": "5818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0900000000-7b00ebd6088ad2e8e53f"}, "peaks": [[72.992699, 60.0], [91.054802, 12.0], [101.0345, 11.0], [103.054604, 261.0], [119.0494, 78.0], [146.600998, 17.0], [147.044601, 999.0], [153.063293, 10.0], [165.054794, 748.0], [287.076996, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 186.0321 Da; putative annotation: N/A; putative formula: C4H6N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:8972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327358", "EXTRACTSCAN": "5819", "SCANS": "5819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3947000000-390173986b823b5efa74"}, "peaks": [[50.920101, 49.0], [50.950901, 60.0], [51.351101, 46.0], [54.028702, 49.0], [59.013199, 199.0], [60.685902, 54.0], [71.013298, 110.0], [83.049797, 262.0], [85.077103, 60.0], [89.0242, 116.0], [89.678299, 55.0], [93.034203, 74.0], [94.4767, 55.0], [95.013496, 62.0], [107.367699, 62.0], [108.362503, 63.0], [109.029503, 86.0], [113.024498, 98.0], [121.029297, 296.0], [125.024597, 144.0], [135.044998, 67.0], [138.207199, 64.0], [151.003998, 79.0], [165.055603, 550.0], [166.058701, 75.0], [169.014297, 245.0], [179.071503, 287.0], [183.554596, 62.0], [189.091797, 459.0], [190.095596, 75.0], [194.754105, 68.0], [199.382095, 63.0], [205.0867, 372.0], [223.134003, 157.0], [229.084198, 82.0], [235.096497, 75.0], [264.2612, 64.0], [267.124207, 80.0], [271.095795, 82.0], [289.10611, 516.0], [290.109009, 102.0], [301.034698, 121.0], [311.128815, 999.0], [312.131989, 321.0], [345.134491, 561.0], [346.137512, 117.0], [362.89801, 79.0], [397.979401, 81.0], [463.19989, 107.0], [496.253815, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:10149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327359", "EXTRACTSCAN": "5820", "SCANS": "5820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9738000000-5b343e68468fe6951d6f"}, "peaks": [[51.146999, 38.0], [51.211899, 35.0], [57.562, 43.0], [59.013199, 242.0], [66.862503, 37.0], [71.013298, 233.0], [83.049797, 87.0], [83.459, 45.0], [89.024101, 631.0], [89.239197, 45.0], [91.912598, 128.0], [91.915298, 54.0], [104.323303, 44.0], [108.583298, 48.0], [109.029297, 95.0], [113.024002, 48.0], [115.920601, 73.0], [121.029503, 72.0], [125.024498, 80.0], [128.481003, 43.0], [130.944199, 123.0], [131.035202, 63.0], [138.600204, 45.0], [141.084793, 44.0], [149.045395, 225.0], [169.014099, 115.0], [189.092194, 164.0], [207.102798, 343.0], [219.102295, 43.0], [235.202194, 50.0], [295.134308, 84.0], [295.493896, 44.0], [300.027588, 129.0], [301.001312, 43.0], [326.112396, 87.0], [327.161987, 60.0], [329.139313, 999.0], [331.831207, 42.0], [357.133392, 62.0], [357.588196, 43.0], [398.536804, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Debromohymenialdisine (delta mass: 147.0534 Da; putative annotation: N/A; putative formula: C5H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_05193:scan:4256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327360", "EXTRACTSCAN": "5821", "SCANS": "5821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0091000000-746c15f1bcd22ebe9c78"}, "peaks": [[98.996201, 11.0], [114.0196, 50.0], [194.049194, 11.0], [201.065796, 11.0], [202.073502, 13.0], [216.089096, 999.0], [244.084, 852.0], [298.094788, 106.0], [315.121307, 70.0], [341.100494, 110.0], [359.111115, 50.0], [373.127014, 19.0], [391.137787, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 342.2041 Da; putative annotation: N/A; putative formula: C18H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:1022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327361", "EXTRACTSCAN": "5822", "SCANS": "5822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ar-9400300000-d17a72590a4d084952c4"}, "peaks": [[55.0182, 36.0], [57.033901, 45.0], [58.005501, 66.0], [59.013199, 846.0], [64.344002, 11.0], [69.583397, 12.0], [71.013397, 495.0], [72.992699, 142.0], [73.029099, 26.0], [74.505501, 12.0], [83.013496, 43.0], [83.840202, 11.0], [85.029297, 137.0], [87.008499, 30.0], [88.246902, 13.0], [89.0242, 419.0], [95.013802, 46.0], [99.008598, 20.0], [101.024399, 328.0], [101.060997, 42.0], [107.509201, 12.0], [112.931099, 14.0], [113.024498, 199.0], [117.035103, 13.0], [119.035004, 205.0], [123.044296, 12.0], [131.034897, 21.0], [133.029602, 17.0], [138.068497, 13.0], [143.035202, 22.0], [145.029602, 53.0], [149.0457, 14.0], [153.093201, 15.0], [161.024597, 35.0], [161.045593, 65.0], [162.723007, 11.0], [179.035004, 50.0], [179.056503, 87.0], [194.058197, 39.0], [209.082397, 124.0], [219.857697, 12.0], [236.294601, 13.0], [241.588593, 13.0], [269.175995, 85.0], [399.16629, 32.0], [431.229187, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 244.1301 Da; putative annotation: N/A; putative formula: C9H12N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327362", "EXTRACTSCAN": "5823", "SCANS": "5823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-2960000000-8745f9f2a342128ecb0a"}, "peaks": [[81.033203, 56.0], [82.028397, 346.0], [82.033401, 12.0], [83.048798, 19.0], [84.007797, 16.0], [84.044098, 33.0], [85.028198, 47.0], [92.049004, 42.0], [94.028503, 130.0], [95.012604, 12.0], [97.028198, 19.0], [98.059898, 17.0], [99.007301, 65.0], [107.036102, 46.0], [108.044098, 861.0], [109.028099, 22.0], [110.0233, 31.0], [110.059601, 44.0], [112.039101, 249.0], [124.039299, 71.0], [125.095596, 11.0], [126.054901, 52.0], [136.0392, 999.0], [163.111496, 26.0], [172.087097, 26.0], [181.122406, 93.0], [198.039993, 159.0], [199.132996, 40.0], [201.112396, 13.0], [207.101898, 145.0], [225.112793, 408.0], [242.138901, 58.0], [243.088593, 595.0], [243.123596, 762.0], [243.142105, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 470.3393 Da; putative annotation: N/A; putative formula: C30H46O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:3446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327363", "EXTRACTSCAN": "5824", "SCANS": "5824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4700900000-17772fff8e8664f634e5"}, "peaks": [[59.013199, 148.0], [68.995399, 14.0], [71.013603, 147.0], [73.029099, 21.0], [85.029602, 16.0], [87.009003, 11.0], [89.0242, 151.0], [99.008301, 14.0], [101.024399, 122.0], [112.985802, 16.0], [113.024101, 72.0], [119.034798, 61.0], [125.097198, 12.0], [143.035095, 15.0], [161.046295, 11.0], [174.956696, 21.0], [179.057602, 39.0], [181.071793, 450.0], [181.088303, 16.0], [187.098007, 20.0], [279.773987, 11.0], [328.742004, 13.0], [425.350311, 16.0], [469.329987, 999.0], [471.342804, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 508.3238 Da; putative annotation: N/A; putative formula: C30H44N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327364", "EXTRACTSCAN": "5825", "SCANS": "5825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-27fc7aac71fb618f25bc"}, "peaks": [[57.282299, 39.0], [81.579903, 35.0], [92.199898, 41.0], [136.629303, 41.0], [144.483505, 35.0], [179.1082, 63.0], [245.158493, 47.0], [286.970703, 37.0], [295.209412, 41.0], [311.198212, 57.0], [313.22171, 78.0], [339.195892, 438.0], [357.208496, 999.0], [360.869598, 42.0], [865.559021, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of AICA ribonucleotide CollisionEnergy:102040 (delta mass: 360.0435 Da; putative annotation: N/A; putative formula: C25H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_E1-E12_NEG:scan:567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327365", "EXTRACTSCAN": "5826", "SCANS": "5826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009j-9427100000-1690e40ca2f37a27f617"}, "peaks": [[52.325001, 29.0], [54.365601, 27.0], [57.699299, 34.0], [57.7099, 31.0], [61.905998, 37.0], [63.3452, 32.0], [78.084198, 33.0], [78.958603, 521.0], [79.661201, 30.0], [85.009399, 30.0], [96.969101, 563.0], [125.046898, 78.0], [128.812607, 36.0], [144.989395, 36.0], [150.980301, 65.0], [153.508606, 29.0], [173.519196, 312.0], [173.5289, 155.0], [174.4944, 37.0], [211.000504, 249.0], [221.443802, 35.0], [242.730606, 31.0], [250.7845, 32.0], [262.699097, 37.0], [294.050903, 39.0], [337.054504, 999.0], [338.059692, 57.0], [387.864899, 32.0], [420.996399, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tyr-Val (delta mass: 157.07 Da; putative annotation: N/A; putative formula: C3H7N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327366", "EXTRACTSCAN": "5827", "SCANS": "5827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190000000-77fdd8e4f3756f832ef6"}, "peaks": [[96.962502, 11.0], [107.047401, 34.0], [116.070999, 38.0], [121.032204, 12.0], [156.067795, 76.0], [167.034607, 26.0], [173.093002, 46.0], [204.023102, 12.0], [211.022507, 24.0], [218.113602, 38.0], [224.059296, 12.0], [235.137894, 25.0], [279.13501, 999.0], [436.101196, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 264.0841 Da; putative annotation: N/A; putative formula: C10H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2110167_neg:scan:731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327367", "EXTRACTSCAN": "5828", "SCANS": "5828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw1-8903000000-c8b0ae3b00f2f479049f"}, "peaks": [[59.013401, 475.0], [71.013603, 392.0], [72.992798, 13.0], [73.029297, 26.0], [83.013702, 15.0], [85.029297, 39.0], [87.008698, 44.0], [89.0243, 999.0], [97.029404, 11.0], [101.024399, 667.0], [113.019897, 10.0], [113.024399, 323.0], [119.034897, 330.0], [125.0243, 32.0], [131.034897, 55.0], [143.034897, 124.0], [149.045395, 38.0], [161.045593, 374.0], [179.056, 198.0], [208.2939, 11.0], [208.302795, 45.0], [235.081894, 105.0], [301.301605, 18.0], [397.134888, 707.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_E5_288:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327368", "EXTRACTSCAN": "5829", "SCANS": "5829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0930000000-f4eea9ebfa1422d48a7c"}, "peaks": [[57.4244, 13.0], [62.6698, 14.0], [75.602402, 17.0], [87.448502, 22.0], [89.068497, 16.0], [112.985497, 20.0], [129.747299, 19.0], [156.0578, 80.0], [157.065598, 45.0], [183.044907, 134.0], [184.052902, 189.0], [185.060593, 999.0], [229.0504, 597.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 630.3432 Da; putative annotation: N/A; putative formula: C45H46N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.379000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-B-CC:scan:6676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327369", "EXTRACTSCAN": "5830", "SCANS": "5830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-6900400000-7834d51179f6e1dc3ace"}, "peaks": [[59.012299, 165.0], [63.555302, 43.0], [71.012299, 222.0], [72.991501, 546.0], [77.366997, 44.0], [79.596199, 55.0], [85.028099, 190.0], [89.023003, 177.0], [92.110397, 45.0], [95.012802, 65.0], [101.023003, 166.0], [103.002296, 177.0], [104.582802, 48.0], [113.023102, 556.0], [129.017807, 76.0], [131.033905, 166.0], [137.384903, 43.0], [163.023804, 69.0], [175.024399, 61.0], [189.408096, 46.0], [193.034607, 861.0], [193.0513, 40.0], [295.619904, 56.0], [344.384186, 54.0], [435.602203, 52.0], [485.290405, 999.0], [771.760681, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 57.0213 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:3469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327370", "EXTRACTSCAN": "5831", "SCANS": "5831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0910000000-c95ae283f6720b2071c3"}, "peaks": [[98.025002, 34.0], [112.984703, 22.0], [116.0504, 250.0], [117.054298, 59.0], [125.874199, 27.0], [128.050598, 197.0], [130.066193, 499.0], [130.077606, 39.0], [142.065796, 35.0], [146.061707, 23.0], [156.046295, 45.0], [157.054092, 73.0], [158.044098, 32.0], [158.061203, 999.0], [170.060806, 43.0], [179.204803, 22.0], [187.088104, 47.0], [215.082703, 386.0], [215.128906, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 40.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S074:scan:10932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327371", "EXTRACTSCAN": "5832", "SCANS": "5832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-9d15e364cc1b82c2dcbe"}, "peaks": [[118.027496, 141.0], [122.040199, 240.0], [134.063797, 452.0], [135.042801, 75.0], [137.063507, 999.0], [146.025299, 105.0], [160.039993, 110.0], [163.038696, 277.0], [173.055603, 228.0], [175.0849, 230.0], [177.035294, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 404.2802 Da; putative annotation: N/A; putative formula: C23H32N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.513000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D4:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327372", "EXTRACTSCAN": "5833", "SCANS": "5833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0429000000-6de97d9d0d709a2bdbc6"}, "peaks": [[57.034302, 11.0], [73.029404, 11.0], [99.081497, 53.0], [125.097099, 14.0], [127.112801, 45.0], [139.1129, 105.0], [155.107803, 11.0], [157.123306, 19.0], [171.102707, 285.0], [183.139297, 24.0], [201.113205, 11.0], [211.134003, 146.0], [229.144394, 97.0], [293.212402, 16.0], [311.222198, 11.0], [329.233398, 999.0], [330.236908, 33.0], [331.239685, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 166.0992 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327373", "EXTRACTSCAN": "5834", "SCANS": "5834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9535000000-93e28c8e0c910f492406"}, "peaks": [[57.033199, 94.0], [57.059502, 82.0], [59.012501, 999.0], [65.188004, 80.0], [71.012497, 910.0], [73.028099, 108.0], [74.415703, 84.0], [85.028297, 203.0], [89.023201, 275.0], [95.012703, 198.0], [95.7323, 82.0], [99.007698, 96.0], [101.023003, 421.0], [104.159897, 89.0], [104.865303, 84.0], [113.023003, 234.0], [119.033401, 142.0], [123.043701, 86.0], [137.022995, 120.0], [151.038803, 206.0], [151.074799, 123.0], [161.044205, 154.0], [168.325806, 85.0], [183.101196, 221.0], [191.069702, 142.0], [225.055298, 92.0], [225.112595, 110.0], [227.0354, 81.0], [238.064194, 84.0], [239.070206, 153.0], [241.050903, 120.0], [257.080811, 171.0], [267.066193, 173.0], [285.075287, 111.0], [297.113403, 292.0], [301.069702, 241.0], [301.106812, 111.0], [315.107605, 153.0], [345.060486, 395.0], [345.105713, 420.0], [345.157501, 795.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-2-(Hydroxymethyl)-3-(3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl)prop-2-enoic acid (delta mass: 18.0115 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:6668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327374", "EXTRACTSCAN": "5835", "SCANS": "5835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0590000000-8a9f1890a7f5d3e2a566"}, "peaks": [[103.053802, 14.0], [129.072296, 15.0], [147.044495, 158.0], [147.081406, 25.0], [162.8405, 16.0], [173.061493, 77.0], [173.133896, 97.0], [174.069397, 91.0], [175.0755, 35.0], [175.111298, 28.0], [177.090607, 113.0], [179.105103, 17.0], [187.112396, 21.0], [189.125504, 18.0], [203.089706, 15.0], [205.121704, 25.0], [217.123596, 999.0], [235.127502, 24.0], [235.141495, 10.0], [279.126709, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Baicalin (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:3291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327375", "EXTRACTSCAN": "5836", "SCANS": "5836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-1370900000-430416c7019f7cb90cc0"}, "peaks": [[59.012901, 11.0], [71.013397, 25.0], [75.008102, 13.0], [85.029198, 80.0], [95.013702, 30.0], [99.008598, 24.0], [103.0037, 18.0], [113.024399, 235.0], [117.019096, 16.0], [175.024796, 136.0], [269.04541, 788.0], [445.077606, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 548.1765 Da; putative annotation: N/A; putative formula: C25H32N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327376", "EXTRACTSCAN": "5837", "SCANS": "5837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1779000000-058991549e609c694b96"}, "peaks": [[66.391899, 79.0], [66.392403, 139.0], [66.392899, 180.0], [66.393402, 141.0], [66.393898, 84.0], [128.032196, 92.0], [128.0336, 168.0], [128.034897, 239.0], [128.036301, 210.0], [128.037704, 127.0], [143.041504, 72.0], [143.043106, 175.0], [143.044693, 289.0], [143.046402, 342.0], [143.048004, 246.0], [143.049606, 134.0], [160.003693, 99.0], [160.0056, 166.0], [160.007507, 201.0], [160.009399, 146.0], [160.011307, 81.0], [177.033096, 89.0], [177.0354, 92.0], [179.044601, 115.0], [179.046799, 124.0], [179.049103, 83.0], [210.084793, 95.0], [210.087708, 134.0], [210.090607, 113.0], [254.069305, 104.0], [254.073196, 200.0], [254.076996, 294.0], [254.080795, 266.0], [254.084702, 164.0], [272.076294, 71.0], [272.080505, 208.0], [272.084808, 353.0], [272.089111, 449.0], [272.093292, 342.0], [272.097595, 197.0], [288.061707, 85.0], [288.066315, 108.0], [288.071014, 81.0], [306.061493, 164.0], [306.066589, 467.0], [306.071686, 791.0], [306.076813, 999.0], [306.081787, 758.0], [306.086914, 436.0], [306.09201, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epiprogoitrin (delta mass: 411.0288 Da; putative annotation: N/A; putative formula: C26H9N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327377", "EXTRACTSCAN": "5838", "SCANS": "5838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-6009000000-93644c2115ee7e0fb9e6"}, "peaks": [[74.989502, 32.0], [74.990196, 58.0], [74.990799, 80.0], [74.991402, 65.0], [74.991997, 39.0], [79.9571, 26.0], [95.950699, 46.0], [95.951599, 75.0], [95.952499, 80.0], [95.9534, 53.0], [95.9543, 28.0], [96.957001, 65.0], [96.957901, 224.0], [96.958801, 426.0], [96.959702, 621.0], [96.960602, 563.0], [96.961502, 350.0], [96.962402, 154.0], [96.963402, 45.0], [133.014206, 25.0], [135.968094, 27.0], [135.969604, 45.0], [135.9711, 56.0], [135.972595, 41.0], [146.0271, 32.0], [146.028793, 33.0], [195.029999, 36.0], [195.032593, 52.0], [195.035202, 47.0], [195.037796, 29.0], [259.01001, 30.0], [259.014008, 35.0], [259.017914, 25.0], [387.609009, 26.0], [387.616211, 26.0], [388.007111, 30.0], [388.014404, 108.0], [388.021606, 367.0], [388.0289, 692.0], [388.036102, 999.0], [388.043396, 889.0], [388.050598, 547.0], [388.057892, 233.0], [388.065186, 67.0], [388.072388, 25.0], [389.023804, 27.0], [389.031097, 53.0], [389.038391, 80.0], [389.045685, 75.0], [389.052887, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 133.0198 Da; putative annotation: N/A; putative formula: C4H7NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Ecoli_delta_20_metabolomics_neg:scan:370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327378", "EXTRACTSCAN": "5839", "SCANS": "5839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi3-1921000000-883f88730de10c12e5e6"}, "peaks": [[58.028801, 48.0], [72.007896, 29.0], [74.023697, 225.0], [82.028503, 39.0], [86.023697, 92.0], [87.055199, 25.0], [97.039597, 56.0], [99.055298, 134.0], [100.002899, 66.0], [100.039803, 23.0], [101.071098, 23.0], [105.995697, 110.0], [125.034897, 26.0], [127.0504, 38.0], [128.034393, 786.0], [128.045303, 36.0], [132.011597, 26.0], [134.027206, 38.0], [135.055496, 24.0], [141.030106, 28.0], [141.065598, 23.0], [143.045303, 999.0], [143.055099, 23.0], [145.060898, 38.0], [146.045303, 89.0], [153.066498, 86.0], [160.006897, 212.0], [166.097397, 42.0], [167.046005, 41.0], [169.060806, 117.0], [175.017303, 127.0], [177.033096, 99.0], [179.045502, 285.0], [181.061203, 27.0], [182.092804, 26.0], [185.037994, 27.0], [185.055496, 38.0], [197.056107, 82.0], [203.048996, 29.0], [210.087906, 245.0], [224.371994, 28.0], [226.083298, 36.0], [228.098694, 25.0], [254.078598, 305.0], [272.088715, 399.0], [286.049591, 62.0], [288.065308, 57.0], [304.060913, 263.0], [306.076385, 346.0], [439.097107, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 502.3292 Da; putative annotation: N/A; putative formula: C30H46O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096880_n:scan:1672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327379", "EXTRACTSCAN": "5840", "SCANS": "5840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9402000000-cd1fefb45018ff5bf3d5"}, "peaks": [[50.457199, 159.0], [53.714001, 166.0], [54.188499, 167.0], [57.103199, 169.0], [58.930401, 174.0], [59.012501, 999.0], [66.132301, 173.0], [71.012398, 245.0], [89.022903, 551.0], [101.0233, 259.0], [113.0224, 212.0], [119.033699, 321.0], [120.030602, 199.0], [171.065994, 217.0], [179.055405, 272.0], [266.699799, 210.0], [339.164215, 865.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 240.0994 Da; putative annotation: N/A; putative formula: C12H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327380", "EXTRACTSCAN": "5841", "SCANS": "5841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-6910000000-0d3af352c3240abaf7eb"}, "peaks": [[50.002399, 24.0], [57.033199, 48.0], [59.012501, 200.0], [69.622299, 28.0], [69.956802, 27.0], [71.012497, 169.0], [72.9916, 72.0], [75.007401, 89.0], [79.125, 28.0], [83.012199, 25.0], [85.028099, 525.0], [87.0075, 56.0], [89.023201, 36.0], [95.012299, 84.0], [96.958801, 43.0], [98.954597, 48.0], [99.0075, 84.0], [103.001999, 59.0], [111.909203, 33.0], [113.023102, 451.0], [117.018204, 64.0], [137.541794, 27.0], [139.111801, 46.0], [149.096802, 33.0], [151.111694, 522.0], [162.7173, 27.0], [171.4272, 33.0], [175.024796, 36.0], [195.102005, 999.0], [195.120499, 48.0], [239.092606, 304.0], [239.163498, 39.0], [275.164703, 29.0], [415.200287, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 252.1711 Da; putative annotation: N/A; putative formula: C11H20N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327381", "EXTRACTSCAN": "5842", "SCANS": "5842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4r-9440100000-1f4cf937fd0cad08009a"}, "peaks": [[56.539902, 53.0], [57.0331, 126.0], [59.012402, 256.0], [68.349701, 53.0], [71.012398, 289.0], [72.991501, 117.0], [75.007202, 393.0], [85.028, 718.0], [89.022697, 84.0], [95.012497, 102.0], [96.958702, 230.0], [99.007202, 80.0], [103.002098, 112.0], [108.350899, 61.0], [109.614799, 68.0], [110.953697, 60.0], [113.022903, 682.0], [131.650101, 65.0], [160.924896, 65.0], [233.155304, 81.0], [235.118805, 69.0], [251.126694, 92.0], [251.165207, 999.0], [369.173004, 215.0], [427.191803, 397.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 54.0105 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327382", "EXTRACTSCAN": "5843", "SCANS": "5843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9600000000-15c5c401df0e8df38c6f"}, "peaks": [[55.017601, 29.0], [57.033298, 167.0], [59.012501, 519.0], [69.032898, 24.0], [71.012497, 311.0], [72.991798, 194.0], [73.028, 62.0], [75.007401, 213.0], [79.956001, 20.0], [83.012299, 21.0], [85.028099, 826.0], [85.033302, 18.0], [87.007401, 116.0], [89.022903, 178.0], [95.012398, 238.0], [99.007301, 235.0], [101.023102, 76.0], [103.002296, 103.0], [113.023003, 633.0], [115.002701, 41.0], [117.017998, 77.0], [129.018204, 52.0], [131.033493, 39.0], [153.127502, 40.0], [170.654999, 26.0], [175.023895, 54.0], [193.034805, 90.0], [197.117599, 999.0], [213.124695, 19.0], [250.748093, 22.0], [293.158112, 29.0], [316.303009, 24.0], [373.150513, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 244.0906 Da; putative annotation: N/A; putative formula: C11H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC39:scan:586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327383", "EXTRACTSCAN": "5844", "SCANS": "5844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-ffa0b361d014cea29580"}, "peaks": [[51.208599, 23.0], [57.032902, 37.0], [59.0121, 53.0], [70.977203, 29.0], [71.012199, 146.0], [72.991501, 131.0], [73.027702, 30.0], [74.453102, 36.0], [76.841904, 26.0], [80.840698, 33.0], [85.028, 335.0], [91.905502, 134.0], [92.926498, 215.0], [94.923698, 133.0], [95.012398, 70.0], [99.007202, 38.0], [100.148903, 36.0], [101.023201, 44.0], [101.924004, 32.0], [112.9842, 32.0], [113.023102, 999.0], [127.869202, 52.0], [133.013596, 55.0], [156.380005, 35.0], [159.859406, 38.0], [160.050598, 37.0], [160.841202, 139.0], [162.838104, 492.0], [163.839096, 39.0], [164.835297, 336.0], [175.024002, 389.0], [193.0354, 140.0], [199.092804, 500.0], [210.842896, 42.0], [381.952911, 70.0], [384.028992, 56.0], [419.114197, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 295.0429 Da; putative annotation: N/A; putative formula: C13H14NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327384", "EXTRACTSCAN": "5845", "SCANS": "5845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1090600000-f926554c2007bcf01a92"}, "peaks": [[54.431702, 14.0], [55.2369, 12.0], [59.013901, 13.0], [60.394402, 11.0], [69.112503, 15.0], [72.993103, 12.0], [78.959, 14.0], [82.474403, 12.0], [96.960197, 42.0], [113.7827, 12.0], [113.944603, 11.0], [151.039597, 15.0], [152.526703, 17.0], [202.068497, 11.0], [202.078705, 999.0], [203.082397, 142.0], [220.144699, 13.0], [241.123199, 12.0], [303.122986, 13.0], [305.201996, 14.0], [327.561615, 12.0], [328.810486, 12.0], [346.348389, 11.0], [365.122406, 11.0], [391.104492, 28.0], [409.112213, 19.0], [409.151886, 29.0], [435.0961, 16.0], [435.134308, 33.0], [453.105988, 33.0], [453.140686, 73.0], [479.081696, 36.0], [479.125793, 39.0], [497.096313, 166.0], [497.129608, 293.0], [497.169495, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 602.2012 Da; putative annotation: N/A; putative formula: C41H31O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-4_Neg_high:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327385", "EXTRACTSCAN": "5846", "SCANS": "5846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0219002000-9a0c35d929ac7fd49dac"}, "peaks": [[101.023102, 22.0], [101.023598, 25.0], [113.023201, 26.0], [113.023804, 25.0], [119.033203, 34.0], [119.033897, 38.0], [119.034599, 25.0], [143.033798, 29.0], [161.043594, 31.0], [161.044693, 28.0], [179.051102, 40.0], [179.052399, 92.0], [179.053696, 148.0], [179.054993, 167.0], [179.056305, 115.0], [179.057602, 60.0], [237.085693, 26.0], [237.087708, 48.0], [237.0896, 68.0], [237.091599, 60.0], [237.093506, 36.0], [259.066803, 53.0], [259.069092, 101.0], [259.071289, 146.0], [259.073486, 130.0], [259.075806, 79.0], [259.078003, 32.0], [277.082611, 21.0], [319.089386, 29.0], [319.092499, 35.0], [319.09549, 25.0], [341.087006, 24.0], [341.090302, 24.0], [341.093689, 49.0], [341.097107, 169.0], [341.100494, 474.0], [341.103912, 800.0], [341.1073, 999.0], [341.110596, 749.0], [341.114014, 428.0], [341.117401, 136.0], [341.120789, 35.0], [601.158997, 21.0], [601.16687, 85.0], [601.174805, 186.0], [601.182678, 296.0], [601.190674, 308.0], [601.198608, 204.0], [601.206482, 103.0], [601.214417, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 117.0748 Da; putative annotation: N/A; putative formula: CH7N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327386", "EXTRACTSCAN": "5847", "SCANS": "5847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0309000000-3a16d7514c62ef2dfc25"}, "peaks": [[89.027702, 56.0], [113.020798, 17.0], [116.073303, 52.0], [119.039597, 41.0], [161.045303, 48.0], [179.054794, 234.0], [181.068893, 44.0], [341.109589, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 518.3109 Da; putative annotation: N/A; putative formula: C28H46N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "776.461000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D1_TF_B_Lip_Neg:scan:1104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327387", "EXTRACTSCAN": "5848", "SCANS": "5848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0490000000-4a737b00b0b3c6674344"}, "peaks": [[111.319397, 12.0], [117.790604, 11.0], [122.480202, 13.0], [122.485001, 15.0], [125.7854, 11.0], [128.373093, 11.0], [134.127701, 11.0], [144.044296, 105.0], [146.768707, 15.0], [147.158096, 12.0], [159.031296, 32.0], [162.1604, 13.0], [164.515594, 15.0], [170.059998, 94.0], [173.398407, 18.0], [173.4077, 207.0], [199.421097, 13.0], [221.6371, 22.0], [240.137497, 91.0], [241.145996, 22.0], [244.926498, 18.0], [252.708603, 15.0], [258.148285, 999.0], [265.864685, 16.0], [295.662903, 15.0], [325.182404, 19.0], [360.503693, 18.0], [435.165497, 19.0], [516.262695, 19.0], [636.900818, 17.0], [711.517212, 24.0], [712.67627, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanidinosuccinic acid (delta mass: 197.0405 Da; putative annotation: N/A; putative formula: C11H7N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_E1-E12_NEG:scan:386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327388", "EXTRACTSCAN": "5849", "SCANS": "5849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-2900000000-b9dbc4feee0b2bc52d13"}, "peaks": [[50.385399, 29.0], [60.778198, 38.0], [64.975502, 27.0], [66.915703, 30.0], [70.302902, 28.0], [82.611397, 34.0], [83.764999, 32.0], [87.028603, 29.0], [88.039902, 464.0], [100.425697, 29.0], [114.019798, 199.0], [115.003502, 109.0], [118.280296, 31.0], [132.029602, 999.0], [139.990799, 31.0], [144.169403, 32.0], [156.041702, 133.0], [173.522797, 463.0], [174.0513, 410.0], [200.275894, 32.0], [209.914001, 57.0], [285.626007, 31.0], [308.52951, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Naphthol .beta.-D-glucuronide (delta mass: 158.0221 Da; putative annotation: GLUCURONOLACTONE; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327389", "EXTRACTSCAN": "5850", "SCANS": "5850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4i-6915100000-d89e723ca46de1f74620"}, "peaks": [[57.034302, 41.0], [59.013699, 180.0], [70.665802, 13.0], [71.013901, 117.0], [72.993202, 36.0], [75.008797, 134.0], [83.013901, 14.0], [85.029602, 414.0], [87.008797, 64.0], [89.024498, 35.0], [95.013901, 155.0], [99.008904, 148.0], [103.003899, 50.0], [103.920403, 11.0], [112.985603, 62.0], [113.024498, 968.0], [114.027802, 37.0], [115.003899, 37.0], [117.019501, 59.0], [125.024597, 57.0], [129.019501, 45.0], [148.983902, 10.0], [151.003998, 25.0], [157.014694, 26.0], [164.012604, 28.0], [174.031799, 23.0], [175.025208, 250.0], [175.0401, 12.0], [191.0728, 11.0], [199.040207, 23.0], [199.134903, 11.0], [200.049698, 12.0], [201.021896, 12.0], [215.072296, 29.0], [217.0504, 11.0], [233.081696, 15.0], [242.059097, 83.0], [257.081604, 60.0], [286.049103, 76.0], [301.072296, 999.0], [302.076202, 152.0], [459.094513, 11.0], [477.104889, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of curvularin (delta mass: 292.1317 Da; putative annotation: 2-Cyclopentene-1-octanoic acid, 5-(2-carboxyethyl)-.epsilon.,4-dioxo-, (1S,5R)-; putative formula: C16H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_GC11_01_8221:scan:395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327390", "EXTRACTSCAN": "5851", "SCANS": "5851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-214a771d44eef0a077c6"}, "peaks": [[123.045097, 12.0], [149.0233, 11.0], [190.026505, 12.0], [203.144608, 13.0], [247.133301, 19.0], [291.124115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 264.1367 Da; putative annotation: Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl-; putative formula: C15H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_112NEG:scan:5207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327391", "EXTRACTSCAN": "5852", "SCANS": "5852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4940600000-9435cfd458f94b062397"}, "peaks": [[58.208099, 57.0], [63.191799, 61.0], [67.290001, 58.0], [73.029999, 153.0], [75.327499, 61.0], [80.872002, 60.0], [85.030098, 249.0], [89.753098, 57.0], [92.633202, 55.0], [95.014603, 147.0], [95.6474, 57.0], [99.009499, 145.0], [103.004601, 72.0], [112.716698, 62.0], [113.025597, 863.0], [130.689804, 56.0], [136.266403, 59.0], [137.418594, 61.0], [138.356598, 53.0], [138.851196, 56.0], [145.0522, 53.0], [168.223907, 51.0], [175.026703, 230.0], [189.093994, 487.0], [193.036896, 159.0], [219.141403, 182.0], [263.132111, 817.0], [272.490997, 61.0], [357.101501, 85.0], [359.106293, 84.0], [439.059601, 289.0], [439.139313, 66.0], [439.167389, 999.0], [439.347687, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 704.3638 Da; putative annotation: Arvenin II; putative formula: C38H56O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:12809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327392", "EXTRACTSCAN": "5853", "SCANS": "5853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9610000000-7a6f3cc5f0a3d484113a"}, "peaks": [[59.0131, 632.0], [60.630299, 64.0], [71.013199, 568.0], [72.918297, 62.0], [73.0289, 82.0], [80.137901, 60.0], [81.473503, 61.0], [83.150497, 68.0], [84.120598, 56.0], [85.0289, 103.0], [87.008301, 125.0], [88.778397, 66.0], [89.023903, 999.0], [97.029198, 98.0], [101.024101, 643.0], [107.4505, 64.0], [113.0243, 347.0], [118.425499, 66.0], [119.034897, 153.0], [125.0243, 265.0], [129.440598, 67.0], [130.824997, 64.0], [131.034607, 116.0], [161.045395, 205.0], [179.055496, 116.0], [183.825699, 71.0], [200.593796, 74.0], [218.363297, 66.0], [221.066193, 89.0], [235.082306, 141.0], [269.087097, 78.0], [277.216888, 221.0], [383.134094, 84.0], [431.598389, 87.0], [489.114288, 77.0], [492.376587, 78.0], [599.094116, 90.0], [673.255188, 73.0], [686.957214, 82.0], [735.086182, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 192.0306 Da; putative annotation: Saccharic acid - 30.0 eV; putative formula: C6H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH5-0803-NEG:scan:1412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327393", "EXTRACTSCAN": "5854", "SCANS": "5854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-2905000000-f6f0d02126e1f0d79c72"}, "peaks": [[87.008301, 444.0], [117.018097, 49.0], [119.036797, 99.0], [129.022903, 362.0], [147.028595, 276.0], [170.045593, 237.0], [191.020493, 566.0], [250.972107, 72.0], [290.089813, 78.0], [308.094788, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 208.0594 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097057_n:scan:110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327394", "EXTRACTSCAN": "5855", "SCANS": "5855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikl-9810000000-82447dac4904ff4bd989"}, "peaks": [[53.808498, 93.0], [59.012299, 371.0], [61.986599, 162.0], [71.012299, 465.0], [72.991699, 160.0], [73.028099, 356.0], [75.007401, 264.0], [82.737602, 102.0], [82.742897, 103.0], [85.028198, 149.0], [87.007401, 160.0], [88.577904, 97.0], [89.023003, 999.0], [92.926598, 754.0], [94.923698, 570.0], [96.958603, 568.0], [97.028099, 192.0], [99.007797, 127.0], [101.023003, 923.0], [102.955299, 137.0], [105.017403, 182.0], [113.023102, 767.0], [119.033699, 330.0], [119.945602, 221.0], [121.9431, 141.0], [131.033905, 208.0], [132.966995, 141.0], [143.033997, 163.0], [161.044495, 712.0], [161.0569, 103.0], [167.019699, 112.0], [176.900101, 251.0], [179.055801, 642.0], [195.065796, 135.0], [207.0513, 449.0], [221.067398, 436.0], [234.860199, 181.0], [260.87561, 196.0], [341.107697, 169.0], [428.894714, 114.0], [503.160614, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_1_1:scan:1965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327395", "EXTRACTSCAN": "5856", "SCANS": "5856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0001192100-4871c2d7709f3e5d1482"}, "peaks": [[328.046387, 102.0], [346.05719, 13.0], [408.021606, 57.0], [426.029205, 72.0], [463.970886, 15.0], [540.055481, 999.0], [578.002625, 17.0], [662.099487, 298.0], [662.124695, 36.0], [760.102112, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 116.0841 Da; putative annotation: N/A; putative formula: C6H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327396", "EXTRACTSCAN": "5857", "SCANS": "5857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0403-4950000000-0283f17c85999827a7f9"}, "peaks": [[52.041698, 41.0], [57.011002, 42.0], [57.034302, 68.0], [59.0135, 185.0], [71.013603, 131.0], [72.992897, 49.0], [75.008698, 92.0], [85.029602, 393.0], [92.063004, 58.0], [95.013702, 142.0], [99.008797, 134.0], [103.003799, 55.0], [113.024399, 999.0], [115.076302, 701.0], [117.019203, 127.0], [129.019608, 76.0], [129.091599, 73.0], [146.082306, 99.0], [165.127701, 63.0], [175.024902, 83.0], [180.9897, 79.0], [183.138504, 132.0], [193.035294, 108.0], [211.061401, 133.0], [227.129501, 514.0], [246.983398, 75.0], [247.097, 82.0], [273.172089, 69.0], [291.002594, 60.0], [291.088593, 229.0], [291.127289, 175.0], [291.182098, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 238.1943 Da; putative annotation: N/A; putative formula: CH18N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327397", "EXTRACTSCAN": "5858", "SCANS": "5858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900100000-e8cdad1f5cbe5cac9626"}, "peaks": [[57.034199, 12.0], [59.013599, 83.0], [71.013702, 81.0], [72.992798, 21.0], [75.008598, 113.0], [85.029404, 219.0], [87.008499, 33.0], [89.024101, 13.0], [95.013802, 62.0], [96.9599, 16.0], [99.008698, 86.0], [103.0037, 81.0], [113.0243, 999.0], [115.003601, 21.0], [117.019096, 45.0], [129.019196, 37.0], [157.013901, 26.0], [169.123199, 634.0], [175.024597, 358.0], [193.035599, 21.0], [237.110901, 118.0], [237.149796, 22.0], [345.155487, 132.0], [392.9776, 15.0], [413.21759, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-6,8-dimethoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 800.2066 Da; putative annotation: N/A; putative formula: C54H32N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1199.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_RG3_01_3006:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327398", "EXTRACTSCAN": "5859", "SCANS": "5859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-0093000000-a646f6d5164587fc9ef1"}, "peaks": [[205.987305, 134.0], [206.996506, 12.0], [220.037598, 20.0], [221.008804, 727.0], [222.014099, 39.0], [235.061203, 37.0], [235.749496, 11.0], [236.031998, 999.0], [237.036499, 112.0], [265.071106, 11.0], [399.093201, 749.0], [400.098297, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 57.9586 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1E:scan:1019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327399", "EXTRACTSCAN": "5860", "SCANS": "5860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-6910000000-7e465a6c4e623daa7563"}, "peaks": [[50.039101, 55.0], [73.028999, 190.0], [78.533302, 61.0], [83.049896, 146.0], [83.866898, 53.0], [85.028503, 59.0], [93.034401, 857.0], [93.485497, 56.0], [94.421204, 63.0], [96.094398, 64.0], [97.149803, 66.0], [97.943199, 56.0], [99.008301, 93.0], [99.044502, 95.0], [102.363197, 53.0], [105.093498, 67.0], [109.238297, 56.0], [111.044899, 362.0], [112.799698, 62.0], [137.023804, 211.0], [143.923401, 68.0], [152.891296, 58.0], [154.326096, 63.0], [155.034103, 172.0], [173.045303, 999.0], [173.461594, 369.0], [231.003403, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 229.0963 Da; putative annotation: N/A; putative formula: C11H11N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_36_HILICneg:scan:9494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327400", "EXTRACTSCAN": "5861", "SCANS": "5861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-3904000000-b022ca343cb9d8a9cb09"}, "peaks": [[41.998798, 59.0], [42.463402, 123.0], [59.014, 324.0], [71.014198, 118.0], [73.0298, 142.0], [80.049797, 42.0], [87.009003, 108.0], [89.024803, 100.0], [101.024696, 165.0], [105.046402, 37.0], [108.0457, 260.0], [113.024902, 76.0], [119.036003, 69.0], [121.040703, 154.0], [123.056801, 83.0], [124.041496, 42.0], [133.040802, 181.0], [139.052399, 42.0], [151.051804, 928.0], [161.046402, 71.0], [167.045807, 164.0], [175.051804, 306.0], [193.062393, 110.0], [213.143295, 38.0], [322.136414, 33.0], [323.098907, 67.0], [340.152405, 999.0], [341.105011, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 128.0559 Da; putative annotation: N/A; putative formula: CH4N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S2_W1:scan:559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327401", "EXTRACTSCAN": "5862", "SCANS": "5862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3980000000-da368b80d5933bf07c8f"}, "peaks": [[59.0131, 119.0], [61.9856, 65.0], [71.011101, 70.0], [87.011299, 39.0], [89.006699, 39.0], [89.023903, 78.0], [98.023399, 21.0], [99.008003, 21.0], [101.025002, 83.0], [111.019997, 131.0], [112.027702, 143.0], [113.024101, 44.0], [113.031601, 22.0], [127.053299, 269.0], [139.056702, 220.0], [158.0634, 104.0], [173.0849, 27.0], [173.118103, 136.0], [203.081299, 999.0], [220.142502, 61.0], [221.151199, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 384.2513 Da; putative annotation: N/A; putative formula: C21H36O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:11008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327402", "EXTRACTSCAN": "5863", "SCANS": "5863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g2i-8913000000-7661c41ee9edac585e0e"}, "peaks": [[59.013199, 561.0], [60.507198, 85.0], [61.987598, 105.0], [62.5243, 90.0], [63.8498, 103.0], [67.014397, 110.0], [67.785599, 103.0], [71.013298, 553.0], [72.992897, 106.0], [81.183098, 112.0], [85.029099, 173.0], [87.0448, 186.0], [89.024002, 960.0], [91.913002, 159.0], [101.0242, 474.0], [112.985603, 314.0], [113.0243, 290.0], [115.767601, 101.0], [119.034897, 488.0], [143.064697, 115.0], [160.485397, 126.0], [161.045502, 290.0], [169.014297, 358.0], [171.102798, 404.0], [175.039505, 176.0], [179.055801, 209.0], [193.912094, 130.0], [253.093201, 462.0], [327.217407, 999.0], [328.220886, 319.0], [334.635193, 122.0], [436.605011, 118.0], [452.490112, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100602 Pyridoxine|Vitamin B6|Pyridoxol|2-Methyl-3-hydroxy-4,5-dihydroxymethylpyridine|Pyroxin|Naturetime B6|Adermine|Gravidox|Hydoxin|-Hydroxy-4,5-dimethylol-alpha-picoline|5-Hydroxy-6-methyl-3,4-pyridinedim (delta mass: 59.967 Da; putative annotation: N/A; putative formula: COS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL2:scan:781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327403", "EXTRACTSCAN": "5864", "SCANS": "5864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0900000000-c6114151b9f475fa643a"}, "peaks": [[59.014, 135.0], [90.027496, 18.0], [106.064003, 19.0], [107.0438, 134.0], [108.045303, 308.0], [120.049004, 61.0], [121.0532, 122.0], [122.059799, 323.0], [136.041504, 195.0], [138.057297, 114.0], [150.056396, 999.0], [157.082901, 46.0], [166.050003, 96.0], [168.068497, 408.0], [182.094604, 75.0], [184.043396, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327404", "EXTRACTSCAN": "5865", "SCANS": "5865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9800000000-acd03d15fe6519862a69"}, "peaks": [[59.012901, 493.0], [61.9874, 119.0], [71.012703, 361.0], [73.028603, 89.0], [73.125801, 42.0], [75.007797, 44.0], [87.007599, 199.0], [89.023399, 999.0], [97.028603, 93.0], [100.791901, 44.0], [101.0233, 181.0], [113.0233, 159.0], [114.834099, 47.0], [124.217903, 42.0], [128.034393, 783.0], [131.0336, 160.0], [131.551498, 43.0], [141.019104, 56.0], [145.049896, 65.0], [149.045197, 223.0], [158.218399, 44.0], [180.065796, 189.0], [198.077194, 159.0], [221.129303, 64.0], [309.080902, 89.0], [309.116608, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 375.0712 Da; putative annotation: N/A; putative formula: C17H17N3O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_L:scan:1410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327405", "EXTRACTSCAN": "5866", "SCANS": "5866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1890000000-fbb5e08c4340399988a9"}, "peaks": [[63.961899, 66.0], [64.969803, 97.0], [139.993805, 59.0], [141.001694, 432.0], [142.004898, 16.0], [164.074799, 84.0], [198.059494, 439.0], [199.062393, 22.0], [240.105896, 78.0], [284.0961, 999.0], [285.099213, 83.0], [352.083191, 48.0], [591.181519, 99.0], [592.187317, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 118.0268 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:1349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327406", "EXTRACTSCAN": "5867", "SCANS": "5867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001m-3690000000-cab7e0d114a940f422c4"}, "peaks": [[61.987801, 126.0], [62.988201, 174.0], [63.961899, 106.0], [64.969704, 118.0], [74.721199, 22.0], [81.353401, 21.0], [84.990196, 141.0], [90.089203, 20.0], [90.983398, 178.0], [112.985703, 335.0], [129.9767, 26.0], [131.170105, 23.0], [139.9935, 83.0], [141.001801, 454.0], [164.0755, 82.0], [197.001099, 32.0], [198.059494, 551.0], [199.063599, 28.0], [210.999496, 109.0], [217.010605, 29.0], [228.989105, 50.0], [231.005096, 26.0], [238.993896, 51.0], [240.107193, 94.0], [248.996094, 43.0], [254.987106, 38.0], [256.985291, 157.0], [259.000305, 32.0], [269.003998, 30.0], [274.99231, 28.0], [276.98999, 107.0], [278.983398, 171.0], [284.096405, 999.0], [285.099701, 44.0], [296.997803, 48.0], [298.993011, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 264.245 Da; putative annotation: N/A; putative formula: C18H32O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:6859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327407", "EXTRACTSCAN": "5868", "SCANS": "5868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-8420900000-a259a6cb182c35d5ebf7"}, "peaks": [[51.031399, 19.0], [51.034, 55.0], [51.039501, 12.0], [56.658501, 11.0], [57.0331, 34.0], [59.012501, 103.0], [68.996696, 14.0], [69.032997, 10.0], [71.009003, 14.0], [71.012497, 209.0], [72.9916, 30.0], [75.007401, 471.0], [75.011803, 14.0], [85.028099, 63.0], [87.0075, 61.0], [97.028, 21.0], [99.007301, 51.0], [101.022903, 13.0], [125.059196, 10.0], [129.017807, 106.0], [141.017502, 16.0], [159.028305, 36.0], [170.201096, 12.0], [172.436707, 10.0], [177.039307, 354.0], [194.018707, 10.0], [195.049194, 12.0], [207.029205, 20.0], [242.616699, 10.0], [249.077301, 18.0], [281.248199, 302.0], [282.253387, 10.0], [391.195312, 17.0], [415.318787, 13.0], [423.272614, 21.0], [429.191406, 16.0], [459.193115, 51.0], [459.294891, 999.0], [459.348114, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327408", "EXTRACTSCAN": "5869", "SCANS": "5869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4930000000-9efca6e739529214cbb2"}, "peaks": [[57.034199, 32.0], [59.013599, 163.0], [60.017101, 30.0], [71.013802, 111.0], [72.992798, 26.0], [75.008598, 245.0], [75.013, 11.0], [83.013496, 12.0], [85.029297, 106.0], [87.008598, 78.0], [89.0243, 85.0], [99.008698, 100.0], [101.0242, 27.0], [101.043701, 18.0], [111.008698, 28.0], [113.024101, 19.0], [114.055702, 29.0], [115.059097, 43.0], [126.055901, 12.0], [127.059303, 23.0], [129.019196, 404.0], [131.054398, 20.0], [139.059097, 12.0], [141.019196, 25.0], [147.029404, 11.0], [157.070099, 30.0], [159.029694, 93.0], [177.040298, 999.0], [181.0914, 12.0], [195.050903, 173.0], [223.045807, 567.0], [223.079803, 13.0], [223.1017, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 288.0196 Da; putative annotation: N/A; putative formula: C15H13PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:3732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327409", "EXTRACTSCAN": "5870", "SCANS": "5870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9720000000-6ae93f2f19f104d218a5"}, "peaks": [[55.0191, 186.0], [59.014099, 928.0], [68.998001, 244.0], [71.013901, 999.0], [73.029602, 199.0], [77.045998, 172.0], [79.451202, 190.0], [89.024597, 979.0], [101.024498, 756.0], [113.024399, 481.0], [119.034798, 496.0], [121.427902, 221.0], [161.044495, 232.0], [163.802094, 205.0], [179.051102, 689.0], [209.588394, 228.0], [221.045303, 737.0], [304.816406, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 150.0686 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14716_100726_neg:scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327410", "EXTRACTSCAN": "5871", "SCANS": "5871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1901000000-c4f142a3b5e742246fd2"}, "peaks": [[59.0131, 216.0], [63.533401, 19.0], [67.629501, 20.0], [78.477303, 37.0], [78.481102, 41.0], [79.5895, 21.0], [108.324898, 21.0], [109.029503, 78.0], [109.065804, 62.0], [109.553001, 21.0], [117.033401, 21.0], [119.050102, 42.0], [121.029404, 74.0], [134.493393, 21.0], [135.045197, 74.0], [137.060501, 350.0], [165.231003, 25.0], [181.050598, 999.0], [181.066895, 38.0], [313.872406, 40.0], [313.906006, 77.0], [313.938202, 45.0], [331.084595, 28.0], [331.118805, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 174.054 Da; putative annotation: N/A; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327411", "EXTRACTSCAN": "5872", "SCANS": "5872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-3911000000-8c2ade28b7ca2e903182"}, "peaks": [[59.013199, 226.0], [71.013298, 281.0], [73.028999, 129.0], [85.029099, 78.0], [87.008499, 42.0], [89.024101, 593.0], [93.034302, 284.0], [94.029602, 27.0], [97.029297, 35.0], [99.008598, 69.0], [99.044998, 34.0], [101.0243, 467.0], [111.045197, 218.0], [112.988098, 28.0], [113.024498, 339.0], [119.035004, 201.0], [129.019501, 45.0], [131.035004, 104.0], [133.014297, 85.0], [133.065903, 54.0], [137.024506, 130.0], [143.035004, 130.0], [149.045502, 62.0], [151.0401, 35.0], [155.035095, 156.0], [161.045593, 240.0], [161.060699, 120.0], [163.0401, 149.0], [173.045502, 999.0], [174.048798, 84.0], [177.055801, 34.0], [179.056107, 468.0], [180.059296, 35.0], [187.040207, 57.0], [191.035706, 65.0], [191.056107, 257.0], [192.0383, 49.0], [193.014206, 114.0], [205.050598, 259.0], [221.066605, 73.0], [235.025101, 38.0], [249.040405, 196.0], [277.035706, 29.0], [278.038788, 34.0], [323.098602, 32.0], [337.020111, 409.0], [337.055786, 27.0], [338.060089, 47.0], [341.108704, 169.0], [342.111786, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 120.0423 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327412", "EXTRACTSCAN": "5873", "SCANS": "5873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1119000000-4af553db863ddf0f40ac"}, "peaks": [[89.022903, 24.0], [91.038597, 135.0], [99.080002, 21.0], [127.111397, 18.0], [139.111404, 45.0], [171.101501, 154.0], [183.138397, 15.0], [211.133102, 100.0], [229.143997, 61.0], [293.212311, 15.0], [311.222687, 128.0], [329.233307, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 603.5979 Da; putative annotation: N/A; putative formula: C40H77NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.654000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327413", "EXTRACTSCAN": "5874", "SCANS": "5874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7904000600-15ea3824d079f3a942a6"}, "peaks": [[59.012699, 343.0], [71.012703, 229.0], [73.028397, 12.0], [85.028397, 16.0], [87.007698, 27.0], [89.023399, 549.0], [95.013, 13.0], [101.023598, 377.0], [113.023697, 185.0], [119.034302, 259.0], [131.0345, 51.0], [143.034607, 103.0], [149.045303, 38.0], [161.045395, 146.0], [179.056, 230.0], [305.247986, 30.0], [306.251404, 34.0], [307.254089, 16.0], [333.27951, 143.0], [334.282898, 194.0], [335.287506, 119.0], [336.299805, 17.0], [337.310699, 15.0], [339.325592, 42.0], [361.312805, 15.0], [464.315887, 12.0], [465.319611, 17.0], [466.328186, 14.0], [620.599487, 147.0], [782.655029, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 591.5127 Da; putative annotation: N/A; putative formula: C39H65N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.569000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327414", "EXTRACTSCAN": "5875", "SCANS": "5875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9l-7922020000-95ec65f8f676dbed3d16"}, "peaks": [[59.012501, 594.0], [71.012497, 390.0], [87.0075, 48.0], [89.023201, 999.0], [95.012703, 21.0], [101.0233, 599.0], [113.023399, 297.0], [119.033997, 475.0], [125.023598, 19.0], [131.0336, 77.0], [143.034103, 162.0], [149.044998, 62.0], [161.044693, 159.0], [179.055405, 460.0], [255.232498, 45.0], [281.247192, 432.0], [282.250488, 105.0], [283.263, 138.0], [284.267212, 28.0], [307.263, 106.0], [308.2659, 123.0], [309.277802, 190.0], [310.282104, 175.0], [311.285309, 96.0], [327.232208, 33.0], [327.288696, 46.0], [508.344391, 28.0], [592.566284, 582.0], [610.575928, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 192.0784 Da; putative annotation: N/A; putative formula: C11H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327415", "EXTRACTSCAN": "5876", "SCANS": "5876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dj-9401000000-b9e70afb78538be901f6"}, "peaks": [[52.1101, 182.0], [56.6534, 149.0], [59.0126, 999.0], [60.096401, 149.0], [67.440903, 175.0], [69.207001, 697.0], [69.211098, 554.0], [70.134003, 179.0], [71.012398, 843.0], [76.829498, 156.0], [82.939301, 154.0], [85.028198, 296.0], [88.675301, 164.0], [89.023003, 506.0], [93.369598, 145.0], [96.7761, 173.0], [96.781403, 397.0], [101.023201, 491.0], [113.023102, 258.0], [119.032997, 181.0], [125.022697, 558.0], [133.027893, 368.0], [137.698593, 175.0], [148.052002, 418.0], [161.023193, 300.0], [162.305603, 178.0], [179.055496, 186.0], [221.066101, 231.0], [267.313293, 164.0], [290.189209, 148.0], [309.353912, 177.0], [323.101013, 355.0], [354.45929, 181.0], [533.179871, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 300.2573 Da; putative annotation: N/A; putative formula: C20H32N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_20NEG:scan:5069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327416", "EXTRACTSCAN": "5877", "SCANS": "5877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-2910000000-6e2c1ed14d9a1829e0ad"}, "peaks": [[50.5425, 25.0], [51.806801, 21.0], [52.467899, 19.0], [67.2258, 23.0], [70.406303, 20.0], [71.013702, 39.0], [72.249603, 23.0], [72.992996, 33.0], [73.029297, 38.0], [85.029602, 306.0], [95.014, 103.0], [103.780998, 21.0], [113.024597, 773.0], [116.050697, 20.0], [131.035095, 42.0], [133.014099, 25.0], [143.108002, 380.0], [144.082397, 35.0], [153.629196, 21.0], [156.082108, 27.0], [157.015106, 23.0], [173.472198, 63.0], [175.025208, 365.0], [185.387497, 19.0], [188.072098, 999.0], [193.035797, 56.0], [202.087799, 85.0], [209.155502, 23.0], [211.948395, 21.0], [228.103699, 122.0], [236.775208, 20.0], [248.682098, 21.0], [255.114502, 40.0], [266.597595, 22.0], [269.554108, 24.0], [271.254089, 20.0], [294.083893, 26.0], [299.104095, 31.0], [299.1875, 157.0], [366.969696, 25.0], [380.076599, 24.0], [475.223389, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 370.2892 Da; putative annotation: N/A; putative formula: C24H39N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096874_n:scan:2109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327417", "EXTRACTSCAN": "5878", "SCANS": "5878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9666010000-9e9add8b897ace678d58"}, "peaks": [[59.009701, 62.0], [59.012402, 947.0], [60.015701, 70.0], [62.962299, 52.0], [65.792603, 37.0], [68.684898, 34.0], [71.0093, 38.0], [71.012398, 459.0], [72.0159, 51.0], [84.000702, 35.0], [89.017899, 60.0], [89.023003, 869.0], [89.681503, 37.0], [90.026001, 62.0], [91.365196, 40.0], [96.491798, 38.0], [100.937798, 37.0], [101.023003, 545.0], [102.026398, 113.0], [113.023102, 299.0], [119.0336, 374.0], [120.037102, 44.0], [121.028198, 529.0], [131.033798, 44.0], [143.033203, 51.0], [152.994293, 57.0], [179.055099, 49.0], [253.093506, 66.0], [253.217407, 70.0], [253.253601, 188.0], [254.257401, 264.0], [255.233597, 87.0], [267.233185, 999.0], [281.249207, 148.0], [282.252808, 196.0], [324.291412, 422.0], [325.294312, 709.0], [339.200104, 165.0], [368.28009, 242.0], [369.283691, 581.0], [371.197205, 52.0], [549.351196, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 342.1686 Da; putative annotation: N/A; putative formula: C10H26N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098373_n:scan:977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327418", "EXTRACTSCAN": "5879", "SCANS": "5879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0901000000-9eeca424122bf960634e"}, "peaks": [[59.012402, 18.0], [71.012398, 52.0], [73.028, 12.0], [85.028, 13.0], [101.023003, 29.0], [113.023003, 27.0], [121.028198, 14.0], [123.007103, 16.0], [124.015297, 19.0], [137.023102, 23.0], [138.031006, 80.0], [139.038803, 56.0], [149.059692, 12.0], [153.054504, 118.0], [166.997406, 30.0], [168.005295, 33.0], [181.013397, 45.0], [182.021194, 387.0], [183.029007, 400.0], [196.037003, 114.0], [197.0448, 999.0], [211.060593, 162.0], [225.040405, 18.0], [251.056198, 12.0], [255.050995, 12.0], [312.049591, 13.0], [326.064606, 27.0], [327.072296, 280.0], [341.087891, 144.0], [377.160889, 23.0], [539.138977, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 88.0154 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_pool_1:scan:4986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327419", "EXTRACTSCAN": "5880", "SCANS": "5880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-5920330000-765319aad92aaf32fc0a"}, "peaks": [[53.904701, 33.0], [53.907501, 31.0], [55.906101, 18.0], [59.012798, 421.0], [71.012802, 359.0], [73.028297, 151.0], [81.033897, 17.0], [83.012703, 63.0], [85.028198, 53.0], [87.007599, 269.0], [89.0233, 561.0], [95.012703, 19.0], [97.028397, 69.0], [99.007797, 32.0], [101.0233, 753.0], [101.039299, 18.0], [112.984497, 63.0], [113.0233, 459.0], [115.039101, 18.0], [119.033699, 136.0], [125.023499, 87.0], [128.033997, 50.0], [131.033798, 63.0], [141.018005, 33.0], [143.033707, 329.0], [149.0448, 73.0], [155.034195, 21.0], [161.044403, 582.0], [162.047302, 18.0], [179.054993, 506.0], [200.054596, 22.0], [203.035507, 17.0], [203.055206, 191.0], [221.065796, 481.0], [263.076691, 229.0], [264.079193, 19.0], [281.088989, 26.0], [305.086914, 27.0], [323.098602, 119.0], [341.107697, 61.0], [383.117493, 38.0], [425.127289, 38.0], [485.150085, 999.0], [485.231995, 29.0], [486.153015, 118.0], [503.15979, 746.0], [504.163788, 88.0], [545.170898, 359.0], [546.17511, 40.0], [591.206116, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 338.0189 Da; putative annotation: N/A; putative formula: C14H11O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_GF_27:scan:4074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327420", "EXTRACTSCAN": "5881", "SCANS": "5881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4970100000-587b0ffe64cc1e23d6c5"}, "peaks": [[59.012699, 51.0], [63.261002, 11.0], [71.012604, 42.0], [72.991798, 11.0], [75.007401, 45.0], [85.028297, 193.0], [87.007401, 23.0], [89.023102, 21.0], [95.012703, 71.0], [99.0075, 80.0], [103.002602, 55.0], [112.984398, 38.0], [113.0, 11.0], [113.023102, 715.0], [113.030602, 14.0], [114.026497, 13.0], [115.002197, 15.0], [117.018402, 38.0], [129.017899, 30.0], [157.011993, 15.0], [175.023605, 248.0], [175.040802, 11.0], [190.049896, 23.0], [253.049698, 999.0], [254.053207, 69.0], [429.081207, 127.0], [430.082489, 16.0], [512.19342, 10.0], [512.272705, 68.0], [513.2771, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 79.0885 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:3779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327421", "EXTRACTSCAN": "5882", "SCANS": "5882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-eab8a87db0e52e9075ba"}, "peaks": [[59.014, 37.0], [66.904297, 14.0], [81.463402, 13.0], [103.511002, 12.0], [144.129105, 14.0], [144.869293, 13.0], [152.643295, 13.0], [152.652405, 21.0], [165.129105, 34.0], [183.139008, 67.0], [202.078705, 999.0], [203.082397, 143.0], [219.175293, 124.0], [237.185501, 35.0], [263.164612, 40.0], [280.983795, 169.0], [281.100006, 15.0], [281.122711, 14.0], [281.142487, 34.0], [281.176208, 121.0], [281.213196, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 548.1755 Da; putative annotation: N/A; putative formula: C24H28N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:8010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327422", "EXTRACTSCAN": "5883", "SCANS": "5883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-3947000000-540bad971290b64be644"}, "peaks": [[50.212002, 20.0], [50.914799, 21.0], [51.075401, 22.0], [51.813801, 27.0], [52.709702, 21.0], [59.0131, 75.0], [64.704697, 27.0], [68.5494, 26.0], [73.232101, 32.0], [79.219299, 28.0], [83.049698, 189.0], [83.522202, 24.0], [89.392097, 22.0], [91.914101, 62.0], [95.727501, 27.0], [109.029297, 56.0], [121.029297, 249.0], [122.032501, 40.0], [125.379402, 27.0], [142.617294, 27.0], [146.9216, 25.0], [147.045105, 105.0], [148.992599, 26.0], [160.324203, 28.0], [169.013901, 62.0], [179.071198, 90.0], [191.056, 862.0], [203.072296, 31.0], [205.086899, 694.0], [206.090607, 86.0], [293.075897, 34.0], [325.109009, 44.0], [327.123688, 999.0], [328.127106, 209.0], [381.183685, 30.0], [384.908997, 30.0], [390.575989, 32.0], [507.186401, 61.0], [535.916626, 32.0], [784.7995, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of kaempferol-7-O-deoxyhexoside (delta mass: 432.1075 Da; putative annotation: N/A; putative formula: C14H22N6O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:10119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327423", "EXTRACTSCAN": "5884", "SCANS": "5884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0090400000-f2e0e7aca2b8c1f916d8"}, "peaks": [[59.013302, 18.0], [71.013496, 15.0], [89.0242, 25.0], [101.024498, 10.0], [119.035004, 10.0], [205.123398, 14.0], [227.035294, 63.0], [229.050995, 21.0], [249.113907, 13.0], [250.117203, 10.0], [255.029999, 136.0], [256.036713, 36.0], [257.045197, 15.0], [284.032593, 683.0], [285.040405, 999.0], [286.044006, 167.0], [431.098206, 780.0], [432.072693, 10.0], [432.101898, 201.0], [433.102905, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327424", "EXTRACTSCAN": "5885", "SCANS": "5885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-1950000000-9c99492e1efae8da98ca"}, "peaks": [[59.013802, 29.0], [59.345402, 21.0], [59.346901, 18.0], [61.9884, 21.0], [72.993301, 12.0], [78.9189, 15.0], [78.959198, 12.0], [78.968498, 14.0], [79.957497, 14.0], [80.965302, 47.0], [96.960403, 32.0], [96.969902, 17.0], [97.966797, 12.0], [100.944801, 14.0], [101.024696, 12.0], [111.0205, 16.0], [113.024902, 14.0], [113.035797, 13.0], [116.928703, 27.0], [116.940002, 17.0], [127.0047, 16.0], [127.957703, 12.0], [128.030807, 14.0], [128.035507, 999.0], [128.110703, 16.0], [130.082001, 20.0], [130.087494, 476.0], [135.031601, 14.0], [147.959503, 12.0], [151.026901, 21.0], [161.061798, 13.0], [163.088806, 15.0], [171.077896, 20.0], [179.119202, 20.0], [197.130295, 61.0], [198.529007, 12.0], [199.269699, 13.0], [219.077805, 23.0], [221.431, 16.0], [223.108795, 95.0], [230.986404, 179.0], [234.928101, 12.0], [241.1194, 110.0], [259.114014, 19.0], [259.130096, 537.0], [277.049408, 22.0], [295.003906, 13.0], [295.049805, 24.0], [295.081299, 16.0], [295.095215, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 262.0837 Da; putative annotation: N/A; putative formula: C14H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run374:scan:2040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327425", "EXTRACTSCAN": "5886", "SCANS": "5886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0712905000-c25009e7c16f1c55353e"}, "peaks": [[83.050102, 64.0], [101.024399, 14.0], [109.029503, 27.0], [111.045097, 177.0], [113.024399, 17.0], [121.029503, 33.0], [123.045097, 264.0], [137.024506, 97.0], [155.035004, 203.0], [161.045593, 88.0], [202.078796, 75.0], [202.095993, 18.0], [202.100601, 10.0], [273.098114, 13.0], [285.098114, 45.0], [317.088013, 54.0], [323.092712, 38.0], [335.092712, 16.0], [338.079712, 14.0], [341.103485, 19.0], [353.103302, 92.0], [395.113586, 19.0], [423.1297, 999.0], [423.156799, 13.0], [437.124207, 17.0], [485.145508, 29.0], [497.145691, 48.0], [561.162109, 11.0], [609.197815, 94.0], [621.19812, 202.0], [639.208496, 413.0], [685.213623, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 128.9753 Da; putative annotation: N/A; putative formula: CH-1N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:1800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327426", "EXTRACTSCAN": "5887", "SCANS": "5887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9284000000-467a070f4c720428b5c1"}, "peaks": [[78.955399, 33.0], [96.958504, 796.0], [96.968803, 241.0], [97.955399, 74.0], [124.006599, 84.0], [168.993301, 196.0], [199.005798, 80.0], [259.015411, 999.0], [290.033112, 128.0], [387.998199, 296.0], [388.015686, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Biotin (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_25uM_NEG_01:scan:2606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327427", "EXTRACTSCAN": "5888", "SCANS": "5888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-fbce1e93dfc2a982d805"}, "peaks": [[69.9618, 16.0], [74.005997, 13.0], [122.096397, 16.0], [139.057602, 14.0], [156.084305, 22.0], [165.1026, 12.0], [166.086899, 81.0], [199.091003, 15.0], [200.0746, 123.0], [209.093094, 11.0], [243.0448, 14.0], [243.080902, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 20.9716 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327428", "EXTRACTSCAN": "5889", "SCANS": "5889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-df5f3610b890d8f1587b"}, "peaks": [[57.919201, 11.0], [59.0779, 11.0], [66.367897, 13.0], [66.670097, 11.0], [89.745201, 11.0], [91.176598, 11.0], [92.200996, 10.0], [108.408096, 12.0], [115.819504, 12.0], [121.334801, 11.0], [123.568802, 11.0], [154.899002, 28.0], [157.370804, 12.0], [179.067993, 17.0], [186.873596, 14.0], [202.0616, 18.0], [202.068497, 11.0], [202.078705, 999.0], [203.082108, 127.0], [204.883606, 23.0], [205.049194, 27.0], [222.851303, 21.0], [223.058899, 226.0], [223.0811, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 207.9356 Da; putative annotation: N/A; putative formula: C2N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.938000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:5206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327429", "EXTRACTSCAN": "5890", "SCANS": "5890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4190000000-c7389e053f15c67da12a"}, "peaks": [[59.012501, 36.0], [66.9534, 14.0], [67.018204, 14.0], [70.458702, 15.0], [70.5159, 15.0], [74.023201, 42.0], [78.957497, 24.0], [79.955902, 121.0], [80.963501, 138.0], [82.959602, 17.0], [88.077202, 15.0], [90.002602, 15.0], [96.968002, 103.0], [99.134499, 16.0], [100.906197, 20.0], [101.023102, 18.0], [110.902298, 16.0], [116.232697, 15.0], [116.926903, 22.0], [128.034393, 16.0], [130.075394, 15.0], [130.085907, 18.0], [132.044098, 26.0], [141.014999, 16.0], [173.208694, 17.0], [198.087799, 20.0], [212.000504, 999.0], [213.002808, 29.0], [213.996704, 37.0], [220.338196, 39.0], [226.010803, 79.0], [239.110306, 24.0], [240.9991, 29.0], [256.021088, 34.0], [295.253601, 16.0], [300.155914, 28.0], [338.024811, 25.0], [375.254486, 17.0], [419.173004, 49.0], [420.180206, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 246.1104 Da; putative annotation: N/A; putative formula: C11H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327430", "EXTRACTSCAN": "5891", "SCANS": "5891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-2900400000-c96804d6b34406c84c8a"}, "peaks": [[57.033901, 76.0], [65.002602, 82.0], [81.034203, 40.0], [83.013496, 217.0], [97.029404, 27.0], [101.060997, 11.0], [107.013802, 175.0], [121.029404, 13.0], [124.016502, 38.0], [125.024399, 563.0], [131.013901, 14.0], [137.024704, 11.0], [149.024597, 19.0], [149.995895, 15.0], [151.003693, 734.0], [167.035004, 13.0], [168.0065, 26.0], [169.014206, 153.0], [175.003601, 43.0], [193.014099, 27.0], [415.124603, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Verbasoside (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327431", "EXTRACTSCAN": "5892", "SCANS": "5892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2800900000-193d9b379dda55c65099"}, "peaks": [[71.012901, 93.0], [85.028503, 93.0], [89.023499, 34.0], [95.012802, 102.0], [101.023399, 31.0], [106.677101, 14.0], [113.023201, 409.0], [119.033401, 13.0], [131.033798, 13.0], [135.043793, 286.0], [161.043793, 25.0], [173.507599, 14.0], [173.534607, 134.0], [173.559402, 38.0], [173.581406, 14.0], [297.09671, 15.0], [300.121613, 25.0], [315.106812, 73.0], [461.164398, 999.0], [462.167694, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 282.1626 Da; putative annotation: N/A; putative formula: C12H22N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_56NEG:scan:5597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327432", "EXTRACTSCAN": "5893", "SCANS": "5893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu0-5940600000-84d4c92da9bfe3d072aa"}, "peaks": [[56.327999, 20.0], [58.603401, 24.0], [71.014198, 50.0], [75.009003, 94.0], [75.144997, 23.0], [78.959396, 56.0], [85.030098, 355.0], [87.009102, 47.0], [92.8125, 20.0], [95.014503, 106.0], [98.383797, 24.0], [99.009598, 144.0], [103.004204, 43.0], [113.0252, 872.0], [115.916, 26.0], [117.019897, 61.0], [129.019897, 40.0], [152.721298, 22.0], [152.991501, 21.0], [152.997101, 235.0], [171.150803, 24.0], [175.026199, 204.0], [281.157288, 806.0], [317.629211, 27.0], [377.113312, 22.0], [381.455994, 25.0], [386.767487, 25.0], [411.388306, 86.0], [457.190613, 999.0], [457.227814, 47.0], [457.298615, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384538-01!3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 338.0902 Da; putative annotation: N/A; putative formula: C18H14N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G7_BG7_01_3285:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327433", "EXTRACTSCAN": "5894", "SCANS": "5894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0090040001-bbcb68f4d56a9b588390"}, "peaks": [[98.291199, 20.0], [150.996597, 13.0], [160.0159, 75.0], [175.036301, 12.0], [176.0439, 14.0], [197.064804, 14.0], [227.037003, 177.0], [228.041397, 23.0], [229.056503, 10.0], [255.031097, 184.0], [256.037415, 72.0], [257.039612, 11.0], [269.038513, 15.0], [283.025604, 129.0], [283.342499, 18.0], [284.030701, 999.0], [285.039307, 159.0], [309.048492, 17.0], [327.057892, 20.0], [340.102295, 23.0], [340.744385, 16.0], [357.090088, 22.0], [363.054901, 24.0], [368.051392, 10.0], [401.081604, 12.0], [428.07959, 14.0], [429.089996, 30.0], [437.56839, 19.0], [455.074005, 12.0], [589.404175, 11.0], [593.151794, 682.0], [593.281799, 15.0], [594.150085, 128.0], [607.157104, 11.0], [621.330322, 12.0], [622.13092, 40.0], [670.073975, 11.0], [931.243591, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 79.9938 Da; putative annotation: N/A; putative formula: C3HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327434", "EXTRACTSCAN": "5895", "SCANS": "5895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-64bb05918e612280d6c6"}, "peaks": [[133.028198, 13.0], [134.036102, 51.0], [137.023193, 24.0], [161.0233, 59.0], [178.026505, 16.0], [178.062698, 11.0], [193.049896, 999.0], [193.085999, 112.0], [273.007904, 53.0], [273.043793, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Undecanedioic acid (delta mass: 44.026 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_G11:scan:1111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327435", "EXTRACTSCAN": "5896", "SCANS": "5896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0890000000-1c830ab385f24ba16d53"}, "peaks": [[57.033901, 10.0], [59.013199, 25.0], [101.060699, 37.0], [115.0765, 80.0], [125.097198, 17.0], [141.0923, 11.0], [143.071396, 17.0], [148.136902, 11.0], [153.128494, 595.0], [197.118393, 348.0], [215.128906, 999.0], [259.155609, 155.0], [259.19101, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 398.1051 Da; putative annotation: N/A; putative formula: C12H26N6OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327436", "EXTRACTSCAN": "5897", "SCANS": "5897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-4930010000-16e13f2149545926a01f"}, "peaks": [[59.013599, 243.0], [64.136002, 53.0], [71.013802, 302.0], [73.029404, 93.0], [81.034401, 28.0], [83.013802, 90.0], [85.029297, 61.0], [87.008598, 96.0], [89.024399, 764.0], [89.030197, 15.0], [91.039902, 29.0], [95.013603, 37.0], [97.029404, 159.0], [99.008499, 24.0], [99.044998, 17.0], [101.017502, 22.0], [101.024399, 605.0], [113.024498, 405.0], [115.039803, 57.0], [119.034897, 460.0], [125.024597, 59.0], [131.035095, 68.0], [141.0186, 14.0], [143.035004, 374.0], [149.045593, 63.0], [154.707504, 14.0], [161.045502, 999.0], [172.579697, 15.0], [179.043701, 14.0], [179.056107, 901.0], [185.046204, 18.0], [187.370804, 15.0], [189.040405, 42.0], [221.044296, 23.0], [221.066605, 656.0], [235.082596, 21.0], [253.093094, 510.0], [253.1194, 20.0], [263.077209, 231.0], [281.087402, 109.0], [292.144897, 15.0], [341.108398, 17.0], [349.1138, 30.0], [383.118988, 160.0], [397.135193, 244.0], [407.118011, 25.0], [415.146698, 74.0], [425.1315, 24.0], [471.141907, 17.0], [577.199097, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 394.0876 Da; putative annotation: N/A; putative formula: C22H18O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "606.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327437", "EXTRACTSCAN": "5898", "SCANS": "5898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-efe33d06641de9f5d545"}, "peaks": [[53.143299, 11.0], [65.394897, 15.0], [75.750603, 12.0], [77.274399, 14.0], [79.9571, 21.0], [80.964996, 37.0], [92.072998, 13.0], [113.0243, 50.0], [175.907806, 14.0], [211.986496, 12.0], [212.002304, 999.0], [213.005905, 24.0], [273.750397, 16.0], [297.00531, 19.0], [339.720215, 16.0], [371.097809, 56.0], [393.081085, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 389.1109 Da; putative annotation: N/A; putative formula: C14H24N5O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327438", "EXTRACTSCAN": "5899", "SCANS": "5899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2900000000-1a90d7389cbad1fe97c0"}, "peaks": [[51.080399, 20.0], [52.901699, 20.0], [58.9268, 25.0], [59.013599, 83.0], [60.4786, 24.0], [67.089401, 26.0], [71.013802, 28.0], [75.0084, 52.0], [85.029404, 182.0], [92.063004, 45.0], [95.013702, 88.0], [97.207901, 25.0], [99.008797, 91.0], [103.003502, 92.0], [113.024399, 961.0], [113.032402, 32.0], [117.019203, 51.0], [149.061203, 37.0], [168.652893, 25.0], [175.024399, 368.0], [178.027802, 44.0], [183.621704, 26.0], [193.0504, 999.0], [264.793304, 29.0], [369.082703, 223.0], [372.086304, 39.0], [505.664795, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 349.264 Da; putative annotation: N/A; putative formula: C14H37N7O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:9336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327439", "EXTRACTSCAN": "5900", "SCANS": "5900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvs-9414010000-f0d387cb271abb103812"}, "peaks": [[50.540901, 74.0], [52.849899, 82.0], [59.013, 999.0], [61.519901, 77.0], [64.799599, 85.0], [65.536301, 89.0], [66.103302, 70.0], [66.6101, 69.0], [71.012901, 454.0], [79.380302, 73.0], [85.0821, 71.0], [89.023598, 775.0], [91.474197, 93.0], [101.023804, 464.0], [113.023598, 290.0], [119.034401, 373.0], [127.264503, 86.0], [143.034103, 94.0], [151.260696, 72.0], [179.056107, 102.0], [216.271301, 267.0], [230.049103, 83.0], [303.506714, 215.0], [304.265015, 483.0], [348.254791, 869.0], [468.47229, 79.0], [528.317322, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 294.0043 Da; putative annotation: N/A; putative formula: C9H10O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327440", "EXTRACTSCAN": "5901", "SCANS": "5901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9320000000-3a65a62f2cde70516d73"}, "peaks": [[57.033501, 50.0], [59.038799, 28.0], [63.977501, 32.0], [64.5746, 35.0], [75.891502, 30.0], [77.209297, 27.0], [80.300697, 31.0], [83.355904, 25.0], [85.028397, 769.0], [88.3881, 28.0], [96.959099, 999.0], [97.055603, 37.0], [105.0327, 35.0], [113.533302, 31.0], [129.018402, 115.0], [147.029007, 135.0], [188.997803, 35.0], [191.018997, 541.0], [209.029694, 347.0], [216.073898, 69.0], [243.003799, 43.0], [290.019287, 36.0], [303.503906, 78.0], [304.274414, 30.0], [308.460693, 30.0], [387.05661, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quercetin 3-O-.beta.-D-glucose-6'-acetate (delta mass: 478.0753 Da; putative annotation: N/A; putative formula: C24H19N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327441", "EXTRACTSCAN": "5902", "SCANS": "5902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0009060000-92608159c3c96bbbeda4"}, "peaks": [[151.002808, 36.0], [178.997803, 25.0], [187.719101, 12.0], [255.029205, 25.0], [271.025085, 42.0], [300.0271, 912.0], [301.035004, 423.0], [303.504486, 45.0], [444.983398, 11.0], [463.086212, 34.0], [505.098511, 999.0], [593.15918, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 321.1938 Da; putative annotation: N/A; putative formula: C18H27NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "774.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327442", "EXTRACTSCAN": "5903", "SCANS": "5903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2390300000-8ce85f6e7eadedde7bd8"}, "peaks": [[71.012299, 58.0], [72.9916, 20.0], [75.007202, 49.0], [85.027901, 117.0], [87.007202, 31.0], [95.012199, 36.0], [99.007301, 51.0], [101.038101, 14.0], [103.0019, 18.0], [113.022903, 202.0], [115.002197, 22.0], [117.017899, 15.0], [117.032997, 12.0], [129.018097, 15.0], [131.048904, 17.0], [159.043594, 30.0], [175.023804, 71.0], [186.031006, 19.0], [231.080994, 12.0], [233.097, 10.0], [247.076401, 33.0], [249.092102, 14.0], [259.075104, 20.0], [275.071289, 37.0], [276.078888, 25.0], [277.086914, 999.0], [453.118988, 458.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4687 - 40.0 eV (delta mass: 90.0322 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:3157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327443", "EXTRACTSCAN": "5904", "SCANS": "5904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4910000000-1555cbbdc581ae3f259f"}, "peaks": [[65.014, 28.0], [65.014198, 33.0], [65.014503, 24.0], [65.997704, 20.0], [65.997902, 36.0], [65.998199, 48.0], [65.998398, 39.0], [65.998703, 22.0], [89.023102, 21.0], [89.023499, 76.0], [89.023903, 158.0], [89.0243, 244.0], [89.024696, 242.0], [89.025101, 156.0], [89.025497, 74.0], [89.025902, 21.0], [92.0243, 71.0], [92.024696, 180.0], [92.025101, 299.0], [92.025497, 350.0], [92.025902, 251.0], [92.026398, 138.0], [92.026802, 44.0], [108.019096, 23.0], [108.0196, 46.0], [108.020103, 70.0], [108.020699, 68.0], [108.021202, 43.0], [126.028999, 33.0], [126.029701, 88.0], [126.030296, 147.0], [126.030998, 177.0], [126.0317, 131.0], [126.032402, 73.0], [126.032997, 22.0], [135.028397, 45.0], [135.029099, 172.0], [135.029907, 479.0], [135.030594, 809.0], [135.031403, 999.0], [135.032104, 744.0], [135.032898, 424.0], [135.0336, 136.0], [135.034302, 40.0], [267.068909, 60.0], [267.071014, 113.0], [267.07309, 163.0], [267.075104, 145.0], [267.077209, 90.0], [267.079315, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bonactin (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:2262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327444", "EXTRACTSCAN": "5905", "SCANS": "5905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-3692100000-bca1767b85f0d61dd54f"}, "peaks": [[57.0331, 116.0], [69.033096, 75.0], [71.048698, 133.0], [83.048798, 22.0], [93.069504, 25.0], [95.085197, 63.0], [97.025597, 25.0], [97.0644, 42.0], [101.059303, 18.0], [111.0802, 84.0], [135.116501, 21.0], [139.075302, 13.0], [139.111694, 14.0], [157.122299, 43.0], [171.138, 384.0], [183.101807, 231.0], [197.117401, 43.0], [201.112503, 125.0], [215.128296, 999.0], [221.079102, 15.0], [223.094604, 107.0], [267.084991, 27.0], [399.238586, 408.0], [467.225708, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 795.4343 Da; putative annotation: N/A; putative formula: C48H61NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "970.459000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-SEN12c:scan:7491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327445", "EXTRACTSCAN": "5906", "SCANS": "5906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g3-5900000102-97bd7e7f20289d921221"}, "peaks": [[71.012199, 160.0], [72.991402, 331.0], [73.027802, 35.0], [75.007004, 217.0], [83.012001, 69.0], [85.027802, 349.0], [87.007202, 56.0], [89.022797, 71.0], [92.193001, 45.0], [95.012199, 133.0], [99.007103, 113.0], [101.022797, 82.0], [103.002098, 106.0], [104.392303, 25.0], [105.0177, 70.0], [111.007202, 164.0], [113.014603, 28.0], [113.022797, 999.0], [114.025902, 75.0], [116.981598, 75.0], [129.017807, 65.0], [131.0336, 44.0], [133.012497, 56.0], [139.001801, 77.0], [157.0121, 41.0], [158.992294, 22.0], [161.007706, 102.0], [175.023499, 277.0], [176.027206, 26.0], [193.034195, 414.0], [455.354401, 82.0], [483.349396, 32.0], [497.362793, 22.0], [551.374207, 108.0], [552.375793, 42.0], [569.385315, 63.0], [570.385925, 24.0], [571.371826, 21.0], [715.439026, 85.0], [716.442688, 38.0], [777.444275, 233.0], [778.44342, 111.0], [779.448792, 26.0], [810.436218, 30.0], [839.410217, 161.0], [840.406921, 31.0], [939.498718, 473.0], [940.502014, 263.0], [941.507629, 56.0], [970.467896, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 825.8923 Da; putative annotation: N/A; putative formula: C10H30N2O23P8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1000.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent4:scan:7052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327446", "EXTRACTSCAN": "5907", "SCANS": "5907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000010-b482cf4831c85da5e926"}, "peaks": [[71.0121, 106.0], [72.991402, 321.0], [73.027802, 14.0], [75.007103, 91.0], [85.027802, 293.0], [86.031097, 15.0], [87.007004, 39.0], [89.022797, 50.0], [95.012199, 98.0], [99.007004, 19.0], [99.043404, 10.0], [101.022797, 52.0], [103.002098, 106.0], [105.0177, 99.0], [113.022903, 999.0], [114.0261, 89.0], [115.001999, 16.0], [115.0382, 11.0], [116.9813, 68.0], [127.0383, 19.0], [129.017807, 38.0], [131.033493, 61.0], [133.012802, 41.0], [157.013306, 20.0], [158.992401, 11.0], [161.007706, 125.0], [163.023804, 18.0], [171.028, 11.0], [175.023499, 288.0], [176.026901, 32.0], [177.040405, 11.0], [193.034195, 480.0], [194.037506, 16.0], [205.034302, 13.0], [233.0298, 30.0], [249.024506, 27.0], [439.322205, 19.0], [839.406616, 205.0], [840.408203, 36.0], [895.395813, 26.0], [898.420776, 24.0], [956.422791, 33.0], [957.419189, 13.0], [983.408997, 12.0], [1000.408081, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 151.2411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray019_MX746019_negLIPIDS_23-023:scan:145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327447", "EXTRACTSCAN": "5908", "SCANS": "5908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9283000000-d8ff7a7eb49190e65acd"}, "peaks": [[59.0042, 117.0], [59.013599, 999.0], [59.0196, 124.0], [59.026699, 64.0], [59.623402, 72.0], [62.434299, 138.0], [69.913498, 213.0], [71.014702, 371.0], [71.020599, 58.0], [72.992699, 153.0], [72.999802, 75.0], [85.0299, 56.0], [87.952797, 46.0], [91.056602, 110.0], [126.596802, 49.0], [135.081802, 145.0], [143.324005, 40.0], [163.054794, 217.0], [177.086594, 118.0], [186.061005, 128.0], [189.626404, 43.0], [194.905899, 103.0], [206.309204, 48.0], [216.908997, 240.0], [230.973099, 58.0], [230.9814, 55.0], [240.262802, 76.0], [242.276703, 140.0], [242.281799, 202.0], [242.3013, 47.0], [247.750397, 105.0], [256.399292, 41.0], [258.026001, 213.0], [258.053711, 51.0], [270.314087, 317.0], [270.319611, 102.0], [272.746002, 58.0], [276.8797, 138.0], [296.266296, 216.0], [296.277313, 66.0], [296.287994, 172.0], [296.878204, 56.0], [297.881409, 64.0], [303.234009, 81.0], [314.282715, 122.0], [314.291504, 166.0], [314.298004, 228.0], [314.303711, 200.0], [314.320587, 72.0], [314.339386, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 207.2447 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep3:scan:4543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327448", "EXTRACTSCAN": "5909", "SCANS": "5909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090300000-02ebcff7e5f37dc1f4ae"}, "peaks": [[65.511497, 11.0], [71.153198, 12.0], [77.004601, 13.0], [83.135101, 12.0], [83.151001, 10.0], [88.246696, 12.0], [152.409195, 15.0], [152.493805, 15.0], [202.078796, 999.0], [202.096298, 15.0], [203.082199, 142.0], [228.269608, 12.0], [235.311493, 12.0], [250.911407, 12.0], [365.342285, 27.0], [391.322388, 36.0], [409.298096, 19.0], [409.332306, 443.0], [409.361511, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 36.1638 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A11_Peach_Peach1:scan:4252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327449", "EXTRACTSCAN": "5910", "SCANS": "5910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6689000000-f257757aecc8b610aef5"}, "peaks": [[59.013199, 376.0], [71.0131, 447.0], [86.667503, 65.0], [89.0242, 384.0], [90.070702, 69.0], [92.995796, 321.0], [98.052902, 70.0], [101.024399, 363.0], [104.9533, 96.0], [108.9907, 72.0], [112.985901, 98.0], [113.024696, 145.0], [119.034897, 117.0], [119.043503, 67.0], [126.342102, 72.0], [129.262299, 63.0], [130.992599, 111.0], [160.410599, 80.0], [161.046494, 143.0], [179.055496, 353.0], [188.996201, 78.0], [212.995697, 105.0], [215.032898, 104.0], [233.002701, 308.0], [242.9879, 125.0], [253.009705, 98.0], [268.986298, 319.0], [272.997589, 109.0], [276.989685, 149.0], [285.657898, 83.0], [288.993286, 151.0], [292.98349, 572.0], [296.998505, 167.0], [297.996307, 93.0], [312.992493, 82.0], [316.985107, 101.0], [317.006592, 127.0], [336.990509, 149.0], [341.111206, 999.0], [356.984985, 151.0], [376.987488, 286.0], [377.084686, 423.0], [377.2724, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 5'-monophosphate (delta mass: 420.1761 Da; putative annotation: N/A; putative formula: C26H28O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:14178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327450", "EXTRACTSCAN": "5911", "SCANS": "5911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6009000000-220201a618d2fe1e4211"}, "peaks": [[78.959198, 387.0], [96.169197, 55.0], [96.192101, 53.0], [96.969902, 212.0], [185.356995, 63.0], [322.045197, 999.0], [623.948914, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 521.4814 Da; putative annotation: N/A; putative formula: C33H63NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "700.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E4_NEG:scan:7356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327451", "EXTRACTSCAN": "5912", "SCANS": "5912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9300020100-78a025802b6b4a99229e"}, "peaks": [[57.8316, 36.0], [58.004799, 33.0], [59.012501, 999.0], [67.796501, 29.0], [71.012398, 623.0], [78.957703, 144.0], [83.740601, 33.0], [85.028198, 124.0], [89.023003, 416.0], [93.110603, 42.0], [97.443199, 33.0], [99.971703, 32.0], [101.023102, 316.0], [102.332802, 32.0], [113.023003, 161.0], [119.033203, 240.0], [143.033295, 48.0], [152.9944, 52.0], [154.697098, 32.0], [161.044205, 58.0], [179.055099, 103.0], [211.2061, 51.0], [225.222198, 48.0], [273.718811, 33.0], [282.25061, 34.0], [487.098602, 35.0], [520.474304, 530.0], [538.484314, 252.0], [558.932983, 36.0], [700.537903, 512.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 262.1053 Da; putative annotation: N/A; putative formula: C11H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327452", "EXTRACTSCAN": "5913", "SCANS": "5913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-2900500000-0a7959ff0ca25aa9f506"}, "peaks": [[52.4613, 10.0], [54.467999, 13.0], [57.033798, 51.0], [58.197899, 11.0], [62.443802, 10.0], [65.002701, 62.0], [72.638702, 10.0], [73.028999, 10.0], [78.911598, 12.0], [78.958702, 34.0], [81.034203, 33.0], [83.013496, 167.0], [83.2593, 11.0], [85.029701, 12.0], [107.014, 158.0], [121.029099, 20.0], [123.008598, 17.0], [124.016701, 33.0], [125.024399, 495.0], [137.025101, 15.0], [149.024506, 13.0], [151.003693, 647.0], [152.995499, 26.0], [158.465607, 12.0], [168.006897, 23.0], [169.013702, 125.0], [172.064301, 12.0], [175.003906, 29.0], [193.013794, 33.0], [211.024704, 21.0], [332.379913, 16.0], [407.289795, 17.0], [431.119507, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 354.0556 Da; putative annotation: N/A; putative formula: C11H18N2O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:10754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327453", "EXTRACTSCAN": "5914", "SCANS": "5914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4956100000-0c4c0d018625f3187fdf"}, "peaks": [[59.0131, 119.0], [66.442902, 93.0], [67.918198, 88.0], [69.945396, 84.0], [70.151901, 99.0], [73.944901, 88.0], [79.975098, 94.0], [83.049797, 345.0], [89.023903, 126.0], [93.034203, 100.0], [101.525803, 98.0], [121.029503, 309.0], [123.008797, 359.0], [125.024399, 113.0], [125.963402, 95.0], [151.003494, 590.0], [169.013901, 180.0], [174.512207, 114.0], [189.092102, 575.0], [193.050293, 211.0], [205.086502, 449.0], [211.074005, 271.0], [223.690002, 108.0], [235.061203, 308.0], [236.554794, 88.0], [295.081696, 175.0], [295.133911, 173.0], [311.12851, 999.0], [317.115295, 478.0], [318.120392, 119.0], [328.809998, 102.0], [382.787598, 107.0], [447.145813, 134.0], [469.127289, 207.0], [533.990906, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 679.5443 Da; putative annotation: N/A; putative formula: C46H69N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_2_NEG_C18:scan:13001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327454", "EXTRACTSCAN": "5915", "SCANS": "5915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kbr-9641000000-a59a15d8eb7221326ecb"}, "peaks": [[59.013599, 886.0], [70.079597, 65.0], [71.013702, 412.0], [71.481598, 63.0], [78.959198, 140.0], [85.029297, 104.0], [86.673599, 74.0], [89.0243, 999.0], [101.0243, 522.0], [101.9151, 69.0], [106.693497, 77.0], [113.0243, 334.0], [119.034599, 256.0], [152.995804, 131.0], [161.046097, 147.0], [178.281601, 142.0], [179.056503, 209.0], [182.321701, 80.0], [197.487, 70.0], [241.012802, 325.0], [259.020294, 82.0], [279.234589, 346.0], [280.265411, 138.0], [281.249298, 451.0], [283.267792, 108.0], [327.234985, 105.0], [354.476501, 78.0], [358.787201, 79.0], [361.885315, 81.0], [534.493103, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,3`-Biphenol (delta mass: 164.0114 Da; putative annotation: N/A; putative formula: CH4N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092114:QC_in_neg:scan:2047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327455", "EXTRACTSCAN": "5916", "SCANS": "5916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0946000000-3b32d74388fd8fb28c8e"}, "peaks": [[93.034203, 37.0], [108.021599, 47.0], [183.044998, 12.0], [184.052902, 12.0], [185.061005, 999.0], [229.051193, 38.0], [259.076508, 124.0], [261.092285, 377.0], [275.071503, 16.0], [276.079803, 16.0], [305.082397, 249.0], [349.072205, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 504.1997 Da; putative annotation: N/A; putative formula: C26H32O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_G9:scan:1124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327456", "EXTRACTSCAN": "5917", "SCANS": "5917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-0908000000-782c0fc4f3cb17d40328"}, "peaks": [[50.168499, 23.0], [59.0131, 31.0], [71.013199, 69.0], [80.596001, 26.0], [89.651604, 25.0], [96.537102, 24.0], [101.0242, 55.0], [111.009201, 38.0], [113.024399, 65.0], [121.030098, 47.0], [123.009399, 42.0], [125.024902, 31.0], [125.966003, 31.0], [137.024597, 120.0], [138.032394, 99.0], [139.0401, 32.0], [141.092194, 60.0], [145.949203, 28.0], [153.055801, 194.0], [166.999496, 35.0], [181.014694, 131.0], [182.022202, 230.0], [183.029694, 161.0], [196.0383, 53.0], [197.045502, 999.0], [220.3591, 27.0], [223.097595, 39.0], [262.13269, 33.0], [274.813599, 31.0], [299.094086, 30.0], [311.093994, 75.0], [314.115692, 281.0], [315.123993, 75.0], [326.063507, 142.0], [326.115509, 224.0], [327.12439, 36.0], [329.139313, 754.0], [341.088287, 551.0], [341.139099, 269.0], [341.16861, 24.0], [529.077881, 27.0], [701.245605, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Hydroxymethyl)-6-methylpyridin-3-ol (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:3_b1t1_wt:scan:497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327457", "EXTRACTSCAN": "5918", "SCANS": "5918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-6c884afcb013498a8ae0"}, "peaks": [[92.0494, 79.0], [108.044502, 207.0], [110.060097, 15.0], [120.0448, 40.0], [136.039505, 878.0], [138.055206, 999.0], [180.066299, 85.0], [182.045395, 347.0], [182.080597, 98.0], [182.093506, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 808.3727 Da; putative annotation: N/A; putative formula: C35H48N14O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327458", "EXTRACTSCAN": "5919", "SCANS": "5919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q29-9710000012-33e8c6c17ca15c39623a"}, "peaks": [[59.013302, 999.0], [66.741798, 128.0], [71.013397, 674.0], [89.024002, 416.0], [92.947403, 120.0], [101.0242, 489.0], [102.530502, 179.0], [103.497704, 115.0], [113.024498, 326.0], [119.034897, 227.0], [131.035995, 147.0], [138.2883, 129.0], [143.035202, 152.0], [179.056305, 230.0], [209.431305, 151.0], [221.066498, 183.0], [537.159424, 135.0], [643.315979, 175.0], [839.345398, 155.0], [858.12561, 157.0], [932.499878, 170.0], [967.41333, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 692.4441 Da; putative annotation: N/A; putative formula: C46H60O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1049.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:5554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327459", "EXTRACTSCAN": "5920", "SCANS": "5920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-4cea43e0defbccf934db"}, "peaks": [[52.481899, 22.0], [57.121201, 19.0], [59.437099, 18.0], [77.463799, 19.0], [78.959503, 31.0], [91.953598, 20.0], [152.996902, 26.0], [191.108597, 77.0], [255.235794, 19.0], [266.879395, 19.0], [277.218414, 91.0], [286.884186, 23.0], [311.206512, 22.0], [313.219086, 159.0], [339.198914, 91.0], [357.162994, 17.0], [357.208588, 999.0], [359.136108, 19.0], [387.486786, 17.0], [410.256805, 17.0], [669.357422, 41.0], [718.269714, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N2-[2-(1H-Indol-3-yl)acetyl]-L-glutamine (delta mass: 325.1068 Da; putative annotation: N/A; putative formula: C18H19N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:1055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327460", "EXTRACTSCAN": "5921", "SCANS": "5921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0917000000-d5033eb1e08174c98d7b"}, "peaks": [[60.5107, 36.0], [116.6334, 41.0], [127.052101, 88.0], [128.035797, 75.0], [145.062607, 999.0], [145.076996, 61.0], [156.046494, 68.0], [172.037903, 36.0], [209.119705, 94.0], [258.125885, 50.0], [286.902008, 39.0], [302.042297, 38.0], [302.116211, 801.0], [303.043213, 50.0], [306.086792, 52.0], [324.098602, 135.0], [375.154785, 52.0], [561.023071, 35.0], [627.214905, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 60.0582 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:3893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327461", "EXTRACTSCAN": "5922", "SCANS": "5922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0103119100-a2af8ec3c678e3ac3acb"}, "peaks": [[101.023003, 12.0], [143.034607, 11.0], [161.044601, 42.0], [179.054794, 105.0], [221.0672, 27.0], [251.074707, 10.0], [281.083893, 13.0], [323.098389, 14.0], [341.10791, 140.0], [383.118988, 269.0], [413.122986, 12.0], [425.132812, 29.0], [443.140289, 49.0], [485.154907, 42.0], [503.1604, 60.0], [545.170593, 85.0], [587.172913, 15.0], [605.188599, 23.0], [665.215088, 999.0], [707.286621, 24.0], [725.196228, 10.0], [725.231873, 11.0], [725.254883, 12.0], [725.283813, 29.0], [725.309998, 31.0], [725.344116, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 44.0273 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B6:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327462", "EXTRACTSCAN": "5923", "SCANS": "5923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kml-9800000000-96f483a1e3df27e9812e"}, "peaks": [[55.019299, 29.0], [57.034698, 55.0], [59.014099, 999.0], [59.017899, 24.0], [69.622002, 26.0], [71.014198, 385.0], [72.993401, 539.0], [73.0298, 296.0], [75.009003, 142.0], [79.957901, 46.0], [83.014198, 43.0], [84.733002, 24.0], [85.0298, 255.0], [87.0093, 46.0], [89.024803, 360.0], [91.040398, 282.0], [95.014503, 61.0], [99.0093, 90.0], [101.024803, 345.0], [102.934097, 33.0], [103.004097, 719.0], [113.024803, 505.0], [113.847504, 33.0], [131.035797, 216.0], [133.015198, 157.0], [142.805405, 25.0], [149.060394, 33.0], [149.072998, 66.0], [149.096603, 31.0], [149.110306, 28.0], [150.056702, 32.0], [151.088394, 45.0], [157.015396, 39.0], [175.025406, 79.0], [193.036102, 307.0], [193.072601, 605.0], [193.098602, 95.0], [193.121201, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3',5'-cyclic monophosphate (delta mass: 419.0206 Da; putative annotation: N/A; putative formula: C12H13N5O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_C1-C12_NEG:scan:2102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327463", "EXTRACTSCAN": "5924", "SCANS": "5924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0509000000-bdfd576c353a8eb54d50"}, "peaks": [[78.9589, 14.0], [134.0466, 332.0], [135.050507, 12.0], [173.518005, 110.0], [173.527496, 150.0], [192.990997, 16.0], [237.692398, 11.0], [328.044312, 999.0], [329.047394, 71.0], [350.027008, 34.0], [508.404297, 11.0], [610.381897, 11.0], [617.138184, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00184 PE 38:6 (delta mass: 67.947 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "830.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlNG-3_Neg_high:scan:5635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327464", "EXTRACTSCAN": "5925", "SCANS": "5925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0097100210-b5d23c8058fb39be8406"}, "peaks": [[140.010406, 58.0], [152.993896, 65.0], [152.994904, 62.0], [209.016907, 62.0], [209.018494, 113.0], [209.020096, 155.0], [209.021698, 128.0], [209.023407, 75.0], [255.224792, 135.0], [255.227005, 351.0], [255.229202, 588.0], [255.2314, 725.0], [255.233597, 538.0], [255.235794, 303.0], [255.238007, 87.0], [281.246796, 71.0], [281.249298, 59.0], [283.234711, 97.0], [283.237213, 209.0], [283.239807, 332.0], [283.24231, 348.0], [283.244904, 228.0], [283.247406, 112.0], [327.218597, 60.0], [327.221802, 199.0], [327.225006, 505.0], [327.22821, 837.0], [327.231415, 999.0], [327.234497, 723.0], [327.237701, 400.0], [327.240906, 117.0], [452.263, 66.0], [452.268188, 127.0], [452.273285, 189.0], [452.278503, 176.0], [452.283691, 109.0], [566.200989, 66.0], [566.208191, 62.0], [762.473328, 90.0], [762.484619, 214.0], [762.495911, 349.0], [762.507202, 392.0], [762.518494, 271.0], [762.529785, 143.0], [830.420593, 104.0], [830.433411, 192.0], [830.446289, 269.0], [830.459106, 232.0], [830.471985, 144.0], [830.484802, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Roquefortine C (delta mass: 30.0108 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:1297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327465", "EXTRACTSCAN": "5926", "SCANS": "5926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ko-0912300000-9f34318d5292327330d5"}, "peaks": [[63.6329, 14.0], [100.751198, 13.0], [105.0317, 14.0], [107.047501, 19.0], [113.099197, 11.0], [123.019096, 35.0], [134.035202, 16.0], [150.054398, 16.0], [161.046906, 15.0], [176.032898, 38.0], [177.041199, 94.0], [183.164398, 11.0], [184.112595, 21.0], [189.041306, 405.0], [190.049103, 999.0], [191.0569, 30.0], [203.057098, 220.0], [222.018494, 12.0], [222.039307, 29.0], [273.194794, 12.0], [318.099701, 68.0], [348.109802, 14.0], [351.100494, 20.0], [388.178314, 436.0], [418.188995, 588.0], [418.253815, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Dec-9-enyl-3-hydroxypentanedioic acid (delta mass: 921.0006 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1206.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_RA11_01_3157:scan:361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327466", "EXTRACTSCAN": "5927", "SCANS": "5927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0290000000-02e56875d741386d55a8"}, "peaks": [[87.007896, 23.0], [121.069702, 16.0], [140.897095, 12.0], [181.162003, 211.0], [182.167099, 12.0], [197.153397, 230.0], [223.135406, 16.0], [223.169601, 999.0], [224.173096, 106.0], [225.152405, 32.0], [281.150604, 13.0], [285.171906, 828.0], [286.1828, 73.0], [461.26239, 11.0], [631.280701, 13.0], [632.265686, 20.0], [669.45813, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 173.9631 Da; putative annotation: N/A; putative formula: C6H6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_1c:scan:2282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327467", "EXTRACTSCAN": "5928", "SCANS": "5928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1940100000-353ead83755de2cdec55"}, "peaks": [[59.012501, 61.0], [60.991798, 47.0], [78.957703, 163.0], [83.048897, 67.0], [96.958801, 39.0], [96.968201, 32.0], [97.064499, 101.0], [99.007301, 53.0], [107.048897, 69.0], [111.080101, 190.0], [115.075104, 92.0], [121.028, 259.0], [125.095802, 542.0], [126.099297, 41.0], [127.111397, 369.0], [134.035904, 823.0], [135.039307, 36.0], [135.044006, 37.0], [139.111298, 32.0], [141.091003, 34.0], [145.085602, 32.0], [147.007401, 96.0], [152.994598, 42.0], [155.1064, 41.0], [156.893494, 42.0], [159.064896, 38.0], [171.101105, 68.0], [173.080505, 94.0], [187.096207, 295.0], [188.099594, 41.0], [201.111603, 59.0], [205.158493, 39.0], [216.298096, 35.0], [225.112, 59.0], [233.153397, 113.0], [261.133392, 54.0], [274.892303, 39.0], [277.143097, 999.0], [278.146606, 131.0], [297.242493, 58.0], [315.252289, 30.0], [329.231812, 45.0], [336.910095, 31.0], [414.783112, 59.0], [414.84549, 111.0], [432.812988, 54.0], [432.849792, 51.0], [450.778992, 31.0], [450.868011, 38.0], [451.339905, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-Lactoylglutathione (delta mass: 379.106 Da; putative annotation: N/A; putative formula: C13H23N3O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV2_1:scan:1092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327468", "EXTRACTSCAN": "5929", "SCANS": "5929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adm-0897000000-2b406f05fa1cbf4ddf4b"}, "peaks": [[62.2071, 43.0], [66.251198, 45.0], [72.936096, 53.0], [89.022499, 90.0], [101.4412, 56.0], [105.000603, 55.0], [125.034897, 195.0], [128.034393, 461.0], [143.044495, 322.0], [144.384598, 42.0], [146.044403, 327.0], [160.005905, 153.0], [171.040894, 149.0], [179.044998, 137.0], [197.055695, 107.0], [210.089493, 114.0], [215.066101, 362.0], [249.055603, 271.0], [254.077896, 461.0], [262.207794, 45.0], [272.087799, 721.0], [288.066406, 175.0], [296.221008, 48.0], [306.078613, 999.0], [326.102814, 57.0], [340.534088, 46.0], [344.107086, 236.0], [347.757904, 42.0], [378.101593, 436.0], [570.858276, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 4.3911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S077:scan:3600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327469", "EXTRACTSCAN": "5930", "SCANS": "5930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0119000000-7da47ecb756c0ea4e23e"}, "peaks": [[101.0243, 12.0], [108.0186, 75.0], [113.026497, 13.0], [119.031898, 26.0], [161.045502, 31.0], [165.039505, 31.0], [179.059006, 145.0], [227.055496, 54.0], [285.059387, 142.0], [294.024902, 21.0], [295.077209, 21.0], [340.003906, 44.0], [340.041687, 67.0], [341.090393, 282.0], [341.107697, 999.0], [342.109497, 113.0], [343.033386, 177.0], [343.078308, 22.0], [344.018188, 134.0], [344.087891, 89.0], [345.010986, 45.0], [345.106812, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 18.0197 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_A:scan:1535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327470", "EXTRACTSCAN": "5931", "SCANS": "5931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-0395f50d8c94ae4d780e"}, "peaks": [[65.013, 20.0], [65.997002, 19.0], [151.0504, 19.0], [167.143295, 16.0], [169.061005, 30.0], [175.042496, 999.0], [176.044601, 51.0], [192.962296, 13.0], [193.053299, 12.0], [211.133499, 123.0], [211.169495, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 1073.6498 Da; putative annotation: N/A; putative formula: C60H91N5O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1414.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:10814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327471", "EXTRACTSCAN": "5932", "SCANS": "5932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0039000000-8589a4082fe4341d9e7e"}, "peaks": [[101.023399, 22.0], [113.023499, 20.0], [119.033997, 20.0], [140.010498, 11.0], [161.043793, 16.0], [179.054794, 81.0], [253.215393, 182.0], [255.231094, 228.0], [269.24649, 98.0], [281.245789, 28.0], [295.261902, 79.0], [297.277588, 70.0], [341.10611, 999.0], [342.066589, 11.0], [342.109589, 291.0], [343.110504, 33.0], [387.111694, 158.0], [388.115387, 53.0], [492.304596, 11.0], [494.322601, 14.0], [730.535095, 89.0], [1414.883545, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 87.0201 Da; putative annotation: N/A; putative formula: C5HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_20_NEG_fotoquimica_escuro_controle2_30min:scan:3989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327472", "EXTRACTSCAN": "5933", "SCANS": "5933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090200200-8f29afcf9b792ffb4b52"}, "peaks": [[61.992699, 27.0], [281.250488, 999.0], [282.256012, 325.0], [283.243195, 39.0], [283.257385, 39.0], [446.296692, 61.0], [464.302399, 148.0], [464.322906, 73.0], [488.312195, 152.0], [728.540527, 46.0], [728.565613, 307.0], [728.584229, 31.0], [733.576111, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 432.2433 Da; putative annotation: N/A; putative formula: C25H37O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "910.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_27_NEG_fotoquimica_escuro_MB2_30min:scan:3777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327473", "EXTRACTSCAN": "5934", "SCANS": "5934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190210000-9de701c6a5e5936f41b1"}, "peaks": [[78.9571, 21.0], [140.007401, 35.0], [161.994293, 35.0], [196.034607, 147.0], [214.045395, 127.0], [236.026199, 36.0], [242.035706, 14.0], [242.045593, 22.0], [281.246185, 999.0], [478.288391, 320.0], [478.347992, 40.0], [500.270813, 21.0], [501.508209, 21.0], [506.284088, 98.0], [506.304993, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 199.0335 Da; putative annotation: N/A; putative formula: C7H10N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_103:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327474", "EXTRACTSCAN": "5935", "SCANS": "5935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9500000000-0addde8cdcdb80dabd7e"}, "peaks": [[54.666199, 181.0], [59.014301, 999.0], [61.598301, 201.0], [71.0158, 295.0], [73.026901, 333.0], [73.031097, 503.0], [89.022301, 561.0], [89.028801, 347.0], [96.963097, 183.0], [101.020302, 209.0], [101.026703, 285.0], [102.029297, 286.0], [113.0243, 301.0], [114.027702, 336.0], [124.9823, 189.0], [161.047302, 254.0], [178.269608, 440.0], [375.33551, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N,N'-Diacetylcystine (delta mass: 324.0473 Da; putative annotation: N/A; putative formula: C8H13N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4A:scan:876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327475", "EXTRACTSCAN": "5936", "SCANS": "5936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-0904000000-87ce23ff59d70b31b6ff"}, "peaks": [[84.045303, 108.0], [116.017303, 349.0], [128.035095, 781.0], [128.040497, 15.0], [128.043198, 15.0], [162.022903, 605.0], [162.030106, 12.0], [193.994995, 375.0], [323.037811, 999.0], [323.053101, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 418.0511 Da; putative annotation: N/A; putative formula: C23H14O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_E1-E12_NEG:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327476", "EXTRACTSCAN": "5937", "SCANS": "5937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9438000000-dae38db5d5a45e16e45e"}, "peaks": [[50.820499, 37.0], [53.309101, 32.0], [54.472301, 38.0], [60.431999, 34.0], [62.516399, 31.0], [65.228897, 31.0], [65.656601, 29.0], [74.811401, 36.0], [78.958504, 448.0], [96.969002, 509.0], [104.049202, 42.0], [111.019798, 124.0], [127.747398, 33.0], [129.194504, 38.0], [136.698105, 37.0], [138.979996, 54.0], [144.054398, 37.0], [150.980194, 56.0], [173.519699, 80.0], [173.527496, 63.0], [192.990906, 47.0], [205.751495, 34.0], [211.000397, 251.0], [241.442398, 32.0], [280.024109, 137.0], [288.063385, 37.0], [323.027313, 999.0], [324.03241, 68.0], [355.259094, 33.0], [360.926392, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 526.164 Da; putative annotation: N/A; putative formula: C32H22N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327477", "EXTRACTSCAN": "5938", "SCANS": "5938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9502000000-af9657f47253777e4d69"}, "peaks": [[52.433102, 28.0], [55.842499, 34.0], [57.034401, 80.0], [59.013699, 377.0], [59.272499, 32.0], [71.013901, 445.0], [72.993401, 299.0], [73.029404, 73.0], [73.5821, 32.0], [85.0299, 804.0], [87.009003, 62.0], [89.025002, 64.0], [91.995903, 48.0], [95.014603, 292.0], [113.025597, 999.0], [130.067307, 40.0], [152.920807, 35.0], [174.0578, 44.0], [175.025604, 212.0], [193.036301, 245.0], [337.649414, 48.0], [350.089294, 490.0], [351.092407, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of pantothenic acid CollisionEnergy:102040 (delta mass: 296.11 Da; putative annotation: N/A; putative formula: C16H16N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327478", "EXTRACTSCAN": "5939", "SCANS": "5939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9480000000-eb135847f69e35e262b3"}, "peaks": [[55.583401, 14.0], [59.013401, 18.0], [61.987801, 22.0], [71.013397, 89.0], [71.049698, 76.0], [77.903397, 13.0], [78.237099, 14.0], [88.0401, 746.0], [97.457298, 15.0], [99.045097, 59.0], [99.437401, 16.0], [112.5998, 15.0], [116.071899, 32.0], [146.082306, 469.0], [218.103302, 999.0], [227.801498, 17.0], [263.103394, 17.0], [376.039093, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 45.0204 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327479", "EXTRACTSCAN": "5940", "SCANS": "5940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-b8ea34cb3c3f12b6d980"}, "peaks": [[41.997501, 26.0], [59.0103, 59.0], [61.984501, 64.0], [73.029297, 17.0], [79.955101, 17.0], [80.961098, 17.0], [89.038902, 17.0], [103.040802, 17.0], [104.054802, 26.0], [118.0205, 17.0], [120.039902, 43.0], [122.0158, 17.0], [131.0298, 72.0], [132.042099, 52.0], [133.037094, 17.0], [134.057098, 17.0], [142.026703, 26.0], [146.015503, 17.0], [147.026001, 76.0], [158.026794, 26.0], [159.030106, 142.0], [159.553406, 17.0], [160.036606, 999.0], [162.053696, 49.0], [174.015594, 17.0], [175.023697, 234.0], [188.028305, 26.0], [205.029297, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 82.0036 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1G:scan:494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327480", "EXTRACTSCAN": "5941", "SCANS": "5941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-2c73ae16e83081d90292"}, "peaks": [[56.0256, 16.0], [56.955299, 17.0], [68.6297, 16.0], [80.916199, 74.0], [87.632103, 18.0], [92.050003, 23.0], [107.037003, 45.0], [108.045197, 86.0], [108.048401, 19.0], [109.411697, 19.0], [121.053001, 82.0], [122.060799, 460.0], [132.444595, 18.0], [135.031403, 20.0], [137.552399, 18.0], [138.055603, 168.0], [144.710098, 17.0], [150.048706, 21.0], [150.055695, 849.0], [166.050598, 230.0], [168.066299, 999.0], [173.462601, 53.0], [197.260803, 19.0], [250.144699, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 5-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 123.97 Da; putative annotation: N/A; putative formula: C5HO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_506:scan:7060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327481", "EXTRACTSCAN": "5942", "SCANS": "5942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0390000000-891ea3e0bde249e26396"}, "peaks": [[147.0439, 100.0], [148.051804, 160.0], [150.031204, 11.0], [163.038498, 13.0], [165.055099, 28.0], [191.034195, 55.0], [192.041397, 44.0], [193.061996, 17.0], [220.072998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Leu (delta mass: 246.1253 Da; putative annotation: N/A; putative formula: C15H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtM343L-10132018-1:scan:946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327482", "EXTRACTSCAN": "5943", "SCANS": "5943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005a-0970000000-ce15756b2f9fdc736dab"}, "peaks": [[75.360199, 45.0], [87.061798, 45.0], [103.249802, 45.0], [109.009804, 45.0], [110.886703, 45.0], [112.076202, 45.0], [113.0317, 134.0], [114.973099, 45.0], [117.334297, 45.0], [125.504501, 45.0], [129.203598, 45.0], [130.090897, 500.0], [131.365997, 45.0], [131.573196, 45.0], [131.897202, 45.0], [132.056198, 45.0], [132.286606, 45.0], [132.556305, 45.0], [134.404205, 45.0], [136.184097, 45.0], [140.069702, 89.0], [145.4263, 45.0], [145.8965, 45.0], [148.360596, 45.0], [149.934601, 45.0], [150.777603, 45.0], [156.107407, 89.0], [157.516403, 45.0], [159.077606, 45.0], [161.454498, 45.0], [165.092804, 45.0], [165.886398, 45.0], [166.093704, 89.0], [183.115906, 178.0], [185.848206, 45.0], [187.425797, 45.0], [190.554199, 45.0], [194.229507, 45.0], [201.166504, 45.0], [208.060303, 45.0], [210.089203, 134.0], [211.031494, 45.0], [227.107101, 999.0], [240.121094, 45.0], [245.116898, 642.0], [247.389801, 45.0], [248.334396, 45.0], [249.385498, 45.0], [491.245087, 45.0], [491.7146, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 218.0786 Da; putative annotation: N/A; putative formula: C9H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:6412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327483", "EXTRACTSCAN": "5944", "SCANS": "5944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bb-9303000000-3c6b4d2f89e5ad002015"}, "peaks": [[54.093102, 53.0], [55.017502, 63.0], [59.012501, 999.0], [61.844002, 47.0], [67.017303, 91.0], [69.032997, 54.0], [69.260399, 416.0], [71.012398, 789.0], [73.028099, 170.0], [78.165604, 53.0], [78.957603, 582.0], [79.955803, 74.0], [83.012398, 98.0], [85.028198, 143.0], [87.007301, 131.0], [89.023003, 374.0], [89.9245, 68.0], [90.932098, 57.0], [95.012299, 65.0], [96.780998, 120.0], [96.958702, 329.0], [97.028099, 109.0], [98.732002, 47.0], [99.007797, 71.0], [101.023003, 516.0], [113.023003, 195.0], [113.059998, 50.0], [119.033203, 164.0], [125.023003, 166.0], [143.033401, 66.0], [159.701996, 44.0], [161.044098, 65.0], [163.002106, 85.0], [165.017502, 118.0], [171.1017, 109.0], [177.018494, 66.0], [179.033997, 269.0], [222.557495, 46.0], [235.080795, 204.0], [239.572006, 48.0], [239.598099, 53.0], [297.207397, 71.0], [365.234497, 49.0], [379.288086, 94.0], [397.127899, 712.0], [397.196808, 513.0], [397.243713, 172.0], [397.303192, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 388.1364 Da; putative annotation: N/A; putative formula: C17H24O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E3:scan:706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327484", "EXTRACTSCAN": "5945", "SCANS": "5945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009l-9520000000-ef528754ebb25fb9e632"}, "peaks": [[55.839199, 89.0], [59.013199, 490.0], [71.013298, 531.0], [78.241402, 97.0], [78.432098, 92.0], [88.108002, 96.0], [89.024002, 999.0], [92.879204, 115.0], [94.866402, 84.0], [99.008797, 216.0], [101.024399, 122.0], [113.0242, 182.0], [120.742996, 101.0], [125.0243, 533.0], [126.240997, 110.0], [131.035706, 133.0], [149.045898, 221.0], [168.042603, 219.0], [177.968506, 110.0], [222.123093, 139.0], [233.067505, 195.0], [293.087494, 593.0], [395.239197, 111.0], [461.986206, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 129.0876 Da; putative annotation: N/A; putative formula: CH7N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327485", "EXTRACTSCAN": "5946", "SCANS": "5946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9700000000-7675c05ba83f71281297"}, "peaks": [[55.0233, 159.0], [59.0172, 999.0], [60.016602, 38.0], [60.027199, 127.0], [71.015602, 261.0], [85.024002, 91.0], [85.033798, 121.0], [89.023903, 340.0], [90.0271, 171.0], [99.080101, 375.0], [100.085503, 492.0], [101.0261, 33.0], [145.086899, 513.0], [145.102997, 79.0], [146.0896, 868.0], [147.084106, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 156.0477 Da; putative annotation: N/A; putative formula: C5H8N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.30.WWC6_neg:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327486", "EXTRACTSCAN": "5947", "SCANS": "5947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074l-4900000000-30b2d079f245b895b7f2"}, "peaks": [[83.0495, 118.0], [85.032097, 147.0], [93.034599, 772.0], [99.0084, 140.0], [99.043098, 144.0], [111.044403, 608.0], [137.022903, 151.0], [143.0336, 119.0], [155.035202, 948.0], [173.045807, 999.0], [184.934998, 129.0], [329.091309, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 72.0195 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:4044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327487", "EXTRACTSCAN": "5948", "SCANS": "5948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-468e055a1c36dc9cd28a"}, "peaks": [[59.012402, 328.0], [60.0159, 18.0], [72.007599, 47.0], [72.991501, 10.0], [78.957603, 19.0], [88.038902, 11.0], [95.048302, 16.0], [103.918602, 29.0], [116.9272, 17.0], [124.005699, 106.0], [147.043304, 186.0], [154.0103, 16.0], [163.035599, 15.0], [164.069794, 999.0], [165.073303, 50.0], [176.968796, 13.0], [192.062302, 72.0], [193.950699, 18.0], [194.979797, 31.0], [209.945404, 17.0], [218.042007, 18.0], [236.053406, 220.0], [236.089401, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 229.0915 Da; putative annotation: N/A; putative formula: C8H16N5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327488", "EXTRACTSCAN": "5949", "SCANS": "5949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0910000000-bbec085fb1bdfa67260d"}, "peaks": [[71.893501, 15.0], [82.028397, 19.0], [91.123199, 17.0], [96.007896, 25.0], [109.015701, 94.0], [126.903801, 24.0], [128.033997, 44.0], [130.086105, 77.0], [140.106796, 58.0], [141.065796, 765.0], [166.086197, 28.0], [167.045303, 220.0], [174.892105, 20.0], [184.097107, 43.0], [185.055893, 999.0], [195.076996, 21.0], [210.077194, 108.0], [228.086502, 83.0], [239.067093, 34.0], [256.868408, 17.0], [267.097504, 20.0], [283.058289, 34.0], [338.757904, 21.0], [378.132599, 25.0], [396.141815, 71.0], [414.149414, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 390.1525 Da; putative annotation: N/A; putative formula: C17H26O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:1720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327489", "EXTRACTSCAN": "5950", "SCANS": "5950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9402030000-4ea1b23b220be19db671"}, "peaks": [[50.875801, 128.0], [57.033199, 210.0], [59.012501, 999.0], [68.392799, 143.0], [70.770699, 306.0], [71.012398, 772.0], [73.028099, 225.0], [85.028, 334.0], [89.022903, 400.0], [97.391899, 143.0], [101.023201, 489.0], [109.0644, 164.0], [113.023003, 305.0], [131.9646, 143.0], [133.181198, 159.0], [151.075104, 359.0], [179.055298, 204.0], [237.614197, 176.0], [246.023895, 140.0], [313.130493, 373.0], [357.116913, 174.0], [389.141388, 503.0], [454.744507, 163.0], [539.19873, 352.0], [551.197083, 670.0], [569.20813, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 506.2621 Da; putative annotation: N/A; putative formula: C28H43O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.535000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22MINUS_NEG:scan:5344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327490", "EXTRACTSCAN": "5951", "SCANS": "5951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0190600000-ab7a3ff11154466bf100"}, "peaks": [[53.697102, 42.0], [78.959099, 21.0], [152.995804, 168.0], [171.0065, 10.0], [227.032394, 55.0], [245.042999, 14.0], [255.233002, 999.0], [483.272491, 773.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4',4-dimethoxychalcone, (E)- (delta mass: 300.0996 Da; putative annotation: N/A; putative formula: C17H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:2858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327491", "EXTRACTSCAN": "5952", "SCANS": "5952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0390000000-c533b99eb89928c1e8e8"}, "peaks": [[97.029503, 21.0], [119.050301, 58.0], [121.029503, 14.0], [122.000999, 19.0], [136.016602, 10.0], [149.995895, 12.0], [163.003799, 17.0], [165.019302, 271.0], [177.019302, 15.0], [178.027206, 96.0], [191.035004, 47.0], [201.055801, 16.0], [202.078796, 18.0], [210.016998, 32.0], [241.050705, 68.0], [255.066406, 31.0], [256.074097, 39.0], [266.058502, 15.0], [267.066406, 13.0], [268.037994, 15.0], [269.045593, 75.0], [281.082001, 15.0], [283.061188, 160.0], [284.069092, 149.0], [299.092285, 999.0], [299.109192, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 254.08 Da; putative annotation: Arbutin; putative formula: C12H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327492", "EXTRACTSCAN": "5953", "SCANS": "5953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-6891000000-50acc9bda296d0d9d2a5"}, "peaks": [[56.327, 84.0], [59.012901, 398.0], [63.9408, 89.0], [64.566299, 89.0], [68.2808, 89.0], [71.013, 491.0], [79.319397, 78.0], [85.028297, 96.0], [87.007698, 101.0], [89.023499, 376.0], [101.0233, 475.0], [105.254204, 95.0], [110.729401, 83.0], [113.023201, 356.0], [119.033798, 277.0], [125.022903, 118.0], [128.034302, 341.0], [131.033707, 142.0], [143.033997, 113.0], [161.044693, 635.0], [203.053802, 97.0], [221.066101, 419.0], [221.547806, 152.0], [225.087708, 999.0], [242.328201, 87.0], [245.066299, 327.0], [253.080902, 112.0], [263.077515, 373.0], [271.082397, 252.0], [323.098785, 360.0], [430.663208, 101.0], [433.131897, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0368 Da; putative annotation: L-Gulonolactone CollisionEnergy:102040; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:4647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327493", "EXTRACTSCAN": "5954", "SCANS": "5954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9702000000-0ea06c7fd4354832ad7b"}, "peaks": [[59.0131, 294.0], [62.588001, 27.0], [62.818699, 27.0], [71.013298, 457.0], [72.992599, 32.0], [85.028999, 68.0], [85.8228, 29.0], [87.0084, 510.0], [89.024101, 999.0], [90.938904, 28.0], [95.013901, 32.0], [96.976402, 32.0], [97.029404, 36.0], [100.070801, 26.0], [101.024498, 142.0], [111.008698, 122.0], [113.024399, 335.0], [119.034897, 105.0], [129.018997, 159.0], [131.0345, 74.0], [141.019104, 82.0], [141.575806, 28.0], [143.034698, 95.0], [159.029907, 106.0], [161.045105, 162.0], [179.055801, 680.0], [183.011703, 41.0], [257.046112, 64.0], [339.199707, 772.0], [339.326385, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 72.0601 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_37_Top10_NEG:scan:4604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327494", "EXTRACTSCAN": "5955", "SCANS": "5955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-13ca29b97e6bd5649b63"}, "peaks": [[59.013302, 19.0], [71.012299, 21.0], [71.012901, 42.0], [71.013496, 61.0], [71.014, 54.0], [71.014603, 31.0], [72.991699, 27.0], [72.992203, 58.0], [72.992798, 91.0], [72.993401, 90.0], [72.994003, 55.0], [72.994598, 22.0], [75.004501, 25.0], [75.005798, 18.0], [75.0065, 44.0], [75.007103, 143.0], [75.007698, 305.0], [75.008301, 479.0], [75.008904, 498.0], [75.009499, 325.0], [75.010201, 158.0], [75.010803, 38.0], [80.964798, 17.0], [80.9655, 18.0], [89.0233, 35.0], [89.024101, 60.0], [89.024803, 70.0], [89.025703, 49.0], [89.026398, 27.0], [101.022903, 19.0], [101.023804, 29.0], [101.024803, 49.0], [101.025803, 27.0], [125.023201, 25.0], [125.024597, 32.0], [125.025902, 29.0], [125.027199, 18.0], [127.029099, 20.0], [127.030502, 19.0], [135.024002, 27.0], [135.025497, 118.0], [135.026993, 401.0], [135.028397, 726.0], [135.029907, 999.0], [135.031403, 828.0], [135.032898, 497.0], [135.034393, 190.0], [135.035904, 58.0], [135.037399, 26.0], [135.038895, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:4327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327495", "EXTRACTSCAN": "5956", "SCANS": "5956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2590000000-b4c67c8d5fafecd36977"}, "peaks": [[56.175999, 25.0], [58.193401, 23.0], [61.219101, 27.0], [67.836403, 29.0], [92.0504, 257.0], [92.996002, 34.0], [100.040497, 159.0], [116.0504, 221.0], [126.977501, 25.0], [142.066498, 79.0], [183.092499, 120.0], [185.1082, 336.0], [195.102905, 60.0], [199.589798, 29.0], [211.133606, 31.0], [229.098206, 999.0], [273.042999, 60.0], [273.089386, 182.0], [273.131287, 121.0], [273.170898, 119.0], [273.195587, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 115.0231 Da; putative annotation: N/A; putative formula: HN7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327496", "EXTRACTSCAN": "5957", "SCANS": "5957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc0-0901000000-1fa3f9c65f48ff71892c"}, "peaks": [[51.700802, 12.0], [55.1437, 13.0], [63.445301, 17.0], [69.992699, 16.0], [70.0298, 15.0], [71.013603, 69.0], [88.040298, 41.0], [99.346901, 14.0], [110.024696, 55.0], [115.003601, 293.0], [118.088997, 15.0], [121.410103, 13.0], [121.566299, 15.0], [122.024803, 25.0], [123.019997, 26.0], [124.040398, 45.0], [125.035202, 22.0], [127.051102, 153.0], [132.030197, 137.0], [139.051605, 111.0], [141.066895, 48.0], [145.061707, 24.0], [150.019608, 47.0], [154.014603, 509.0], [166.061996, 175.0], [167.034393, 18.0], [167.046097, 999.0], [184.072601, 816.0], [185.056702, 537.0], [196.818802, 15.0], [198.992096, 25.0], [256.093811, 91.0], [257.078094, 116.0], [280.60849, 16.0], [282.074005, 50.0], [300.041992, 56.0], [300.083588, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 214.0634 Da; putative annotation: N/A; putative formula: C6H10N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327497", "EXTRACTSCAN": "5958", "SCANS": "5958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5982000000-a075ccbcd4ad327ce78f"}, "peaks": [[57.034199, 20.0], [59.013699, 117.0], [71.013802, 101.0], [72.992996, 39.0], [73.029099, 12.0], [75.0047, 11.0], [75.008698, 101.0], [85.024597, 19.0], [85.029404, 271.0], [87.0084, 29.0], [89.024101, 35.0], [95.013901, 100.0], [99.008698, 91.0], [103.0037, 89.0], [113.024498, 999.0], [113.031197, 12.0], [115.003601, 38.0], [117.019302, 57.0], [129.019699, 60.0], [131.0345, 11.0], [133.014603, 13.0], [157.014099, 31.0], [175.024796, 238.0], [193.0354, 146.0], [213.055801, 979.0], [213.149704, 586.0], [321.19339, 17.0], [327.183105, 17.0], [371.168396, 11.0], [389.091003, 20.0], [389.181702, 417.0], [389.256592, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 182.0559 Da; putative annotation: N/A; putative formula: C13H10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327498", "EXTRACTSCAN": "5959", "SCANS": "5959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0091000000-95d6c8ec511ccc5bab6d"}, "peaks": [[55.168598, 10.0], [74.159698, 11.0], [76.403603, 11.0], [79.957397, 30.0], [80.965103, 35.0], [113.024399, 26.0], [211.985794, 15.0], [212.002304, 999.0], [212.044693, 13.0], [217.047897, 22.0], [218.051102, 35.0], [236.241302, 13.0], [241.294495, 11.0], [244.355499, 12.0], [276.507507, 11.0], [394.083313, 82.0], [394.153412, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 458.3416 Da; putative annotation: N/A; putative formula: C30H42N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327499", "EXTRACTSCAN": "5960", "SCANS": "5960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-5900002000-90e5439bc71daf1ca4ed"}, "peaks": [[59.0126, 320.0], [68.160698, 145.0], [68.994301, 45.0], [71.012604, 359.0], [73.303101, 30.0], [87.0075, 61.0], [89.023201, 732.0], [96.999496, 36.0], [100.539703, 38.0], [101.0233, 319.0], [107.033798, 36.0], [112.984398, 179.0], [113.023499, 273.0], [115.5606, 31.0], [119.033699, 391.0], [131.033997, 52.0], [143.033905, 106.0], [149.044296, 43.0], [153.416199, 33.0], [161.044998, 171.0], [179.055496, 999.0], [192.742401, 34.0], [281.671906, 32.0], [434.272491, 42.0], [445.613007, 37.0], [591.396973, 191.0], [591.824524, 34.0], [637.397583, 839.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 780.3936 Da; putative annotation: N/A; putative formula: C54H56N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_20RF13453_NEG:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327500", "EXTRACTSCAN": "5961", "SCANS": "5961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-2921000000-bd777c90651f1dedaadd"}, "peaks": [[71.012497, 165.0], [72.991699, 23.0], [73.028099, 46.0], [85.028198, 60.0], [87.007401, 14.0], [89.023102, 376.0], [99.0075, 30.0], [101.023201, 222.0], [103.038696, 222.0], [113.023201, 126.0], [119.033798, 172.0], [127.038902, 24.0], [131.033905, 16.0], [143.033798, 39.0], [145.049301, 52.0], [149.044907, 14.0], [161.044403, 95.0], [163.060196, 999.0], [179.055298, 366.0], [247.082199, 572.0], [307.067902, 15.0], [307.103912, 312.0], [427.145691, 40.0], [487.167114, 207.0], [897.449524, 68.0], [943.446472, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384863-01![(E)-3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 699.2337 Da; putative annotation: N/A; putative formula: C40H37N5O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1396.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_RE4_01_2993:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327501", "EXTRACTSCAN": "5962", "SCANS": "5962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0900002000-a8900a8a67fd1efad4cc"}, "peaks": [[117.034302, 28.0], [118.041397, 21.0], [119.0513, 349.0], [120.055901, 32.0], [121.029602, 37.0], [123.044899, 13.0], [133.0672, 13.0], [145.029907, 389.0], [146.035095, 16.0], [162.032303, 64.0], [163.040802, 999.0], [164.041306, 48.0], [165.053406, 11.0], [177.055099, 39.0], [178.034103, 13.0], [179.037506, 10.0], [193.057205, 13.0], [207.070801, 10.0], [209.078003, 13.0], [551.191284, 22.0], [552.198303, 15.0], [697.233521, 407.0], [698.234985, 105.0], [699.233521, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 73.9325 Da; putative annotation: N/A; putative formula: CH-2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1E:scan:987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327502", "EXTRACTSCAN": "5963", "SCANS": "5963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-ef963a391053d58dc172"}, "peaks": [[54.3745, 51.0], [56.141602, 61.0], [58.0737, 51.0], [70.418602, 47.0], [73.028999, 123.0], [83.049896, 80.0], [93.034401, 547.0], [99.008102, 111.0], [111.044899, 300.0], [128.000504, 59.0], [132.961105, 63.0], [137.023895, 153.0], [143.034195, 65.0], [155.034195, 175.0], [173.045303, 999.0], [173.4608, 124.0], [178.232803, 56.0], [182.627701, 53.0], [196.748795, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 152.1261 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:11068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327503", "EXTRACTSCAN": "5964", "SCANS": "5964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-8945000000-309264c52f670b5740b8"}, "peaks": [[50.202702, 62.0], [55.050999, 59.0], [59.012901, 152.0], [59.553101, 67.0], [60.488701, 68.0], [61.9874, 80.0], [62.358501, 70.0], [64.601898, 64.0], [68.036102, 77.0], [71.013199, 169.0], [75.425903, 64.0], [76.292198, 61.0], [78.958504, 156.0], [79.792503, 71.0], [83.049698, 476.0], [85.012398, 71.0], [89.024002, 133.0], [90.076599, 69.0], [93.034103, 111.0], [94.135902, 73.0], [96.969398, 75.0], [97.968399, 66.0], [101.0242, 176.0], [101.7826, 65.0], [102.416702, 72.0], [104.583702, 69.0], [109.029404, 122.0], [111.306396, 66.0], [112.985603, 123.0], [121.029404, 523.0], [123.009003, 87.0], [140.408493, 74.0], [144.145004, 69.0], [151.003799, 190.0], [174.955795, 195.0], [189.092194, 256.0], [190.928802, 198.0], [193.918503, 89.0], [196.673996, 74.0], [205.086899, 711.0], [206.090698, 173.0], [230.274094, 83.0], [243.489304, 89.0], [249.591293, 75.0], [301.033905, 126.0], [311.128998, 999.0], [312.133209, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 62.9956 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99RZM_GW-9591-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run365:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327504", "EXTRACTSCAN": "5965", "SCANS": "5965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930080000-f2e849e99b11b9239fa2"}, "peaks": [[83.050201, 62.0], [109.029701, 31.0], [111.045303, 59.0], [112.985703, 160.0], [121.029602, 406.0], [123.045303, 61.0], [137.024506, 117.0], [147.897705, 10.0], [147.906998, 10.0], [147.915802, 24.0], [147.923904, 15.0], [147.934494, 18.0], [147.943207, 12.0], [155.035095, 114.0], [173.045303, 16.0], [173.498398, 11.0], [202.044006, 20.0], [202.078796, 302.0], [202.095993, 14.0], [202.101105, 31.0], [405.118896, 63.0], [527.155823, 999.0], [573.160278, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 72.0788 Da; putative annotation: N/A; putative formula: C2H8N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:11452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327505", "EXTRACTSCAN": "5966", "SCANS": "5966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-015a436a6bdb31aca361"}, "peaks": [[141.070297, 19.0], [169.065201, 999.0], [170.068695, 49.0], [213.055298, 59.0], [213.149796, 32.0], [241.0495, 74.0], [241.119797, 10.0], [241.144699, 65.0], [241.182495, 27.0], [241.215698, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 46.008 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "694.638000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC116:scan:5979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327506", "EXTRACTSCAN": "5967", "SCANS": "5967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0014009000-b14254952b073b8a1860"}, "peaks": [[72.068298, 12.0], [72.072601, 41.0], [91.904503, 41.0], [237.222, 119.0], [263.237305, 66.0], [266.249298, 21.0], [349.348114, 99.0], [366.373901, 80.0], [367.355591, 46.0], [392.390198, 367.0], [393.395905, 34.0], [408.386993, 46.0], [600.610229, 30.0], [616.604614, 27.0], [618.618774, 48.0], [648.630615, 999.0], [649.633484, 186.0], [694.636292, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 223.0875 Da; putative annotation: N/A; putative formula: C10H14N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_E:scan:637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327507", "EXTRACTSCAN": "5968", "SCANS": "5968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1090000000-6330c3a92ec026c5ceca"}, "peaks": [[79.956902, 128.0], [80.964699, 129.0], [132.045502, 51.0], [146.9384, 20.0], [212.002304, 999.0], [213.005707, 65.0], [222.080597, 506.0], [223.083801, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 208.0726 Da; putative annotation: N/A; putative formula: C5H13N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ea:scan:660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327508", "EXTRACTSCAN": "5969", "SCANS": "5969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9841000000-0f7315dc0e5325593c96"}, "peaks": [[54.658298, 31.0], [55.521801, 25.0], [56.037102, 27.0], [57.033798, 58.0], [59.010601, 30.0], [59.012901, 251.0], [71.013298, 138.0], [72.992699, 47.0], [75.008301, 140.0], [79.957001, 37.0], [85.029099, 559.0], [85.033699, 31.0], [87.008598, 44.0], [95.013802, 160.0], [96.9599, 138.0], [98.9562, 41.0], [99.008904, 159.0], [102.439499, 38.0], [103.003502, 48.0], [108.907501, 32.0], [111.427696, 29.0], [113.024498, 833.0], [117.019402, 31.0], [128.139496, 39.0], [129.019608, 58.0], [130.363297, 30.0], [153.019699, 121.0], [163.076706, 321.0], [175.026199, 146.0], [182.802002, 32.0], [193.050903, 46.0], [207.066193, 999.0], [250.490494, 33.0], [321.905487, 40.0], [383.098206, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 160.1105 Da; putative annotation: N/A; putative formula: C8H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_N:scan:761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327509", "EXTRACTSCAN": "5970", "SCANS": "5970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-4900000000-ceaae5d42419d56264e4"}, "peaks": [[57.033901, 29.0], [59.013199, 135.0], [71.013298, 85.0], [72.992599, 38.0], [73.0289, 20.0], [75.008202, 58.0], [79.957001, 52.0], [80.964699, 13.0], [85.029198, 373.0], [87.0084, 26.0], [89.024101, 34.0], [90.985703, 35.0], [95.013702, 133.0], [96.959801, 14.0], [99.008598, 101.0], [101.024101, 13.0], [103.003601, 54.0], [111.081497, 18.0], [113.024498, 737.0], [113.097397, 50.0], [114.027901, 19.0], [115.003799, 24.0], [117.019402, 41.0], [124.0075, 60.0], [127.0765, 15.0], [129.019394, 33.0], [129.074295, 11.0], [143.046295, 52.0], [157.014694, 15.0], [159.102798, 999.0], [160.040604, 18.0], [160.106201, 44.0], [162.022995, 12.0], [163.079498, 11.0], [173.081802, 38.0], [175.024994, 114.0], [191.074997, 24.0], [193.035507, 64.0], [207.069702, 59.0], [255.160706, 15.0], [257.187103, 12.0], [299.197388, 11.0], [334.133301, 98.0], [335.139709, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 224.1775 Da; putative annotation: N/A; putative formula: C14H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:4156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327510", "EXTRACTSCAN": "5971", "SCANS": "5971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9430500000-29ff718971f1120eb118"}, "peaks": [[59.013901, 677.0], [67.265503, 38.0], [68.782402, 49.0], [71.013802, 307.0], [89.024399, 489.0], [90.071999, 53.0], [99.833199, 42.0], [101.024696, 331.0], [113.024498, 155.0], [113.033897, 46.0], [119.035599, 214.0], [169.668198, 45.0], [171.103104, 78.0], [171.120804, 45.0], [223.170502, 409.0], [227.046204, 43.0], [241.180496, 157.0], [283.890503, 40.0], [287.090088, 48.0], [300.818695, 93.0], [329.155487, 55.0], [403.230896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arillatose B (delta mass: 564.1524 Da; putative annotation: N/A; putative formula: C34H29O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1081.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_GC4_01_8317:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327511", "EXTRACTSCAN": "5972", "SCANS": "5972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0910070000-272a3f0bc670b1ede6b0"}, "peaks": [[117.034203, 11.0], [134.035904, 150.0], [149.059601, 24.0], [160.014893, 102.0], [175.039505, 567.0], [176.044098, 21.0], [178.025803, 19.0], [179.055893, 18.0], [191.066895, 17.0], [193.049606, 488.0], [194.055893, 17.0], [207.069901, 16.0], [235.060196, 131.0], [236.065796, 14.0], [265.071289, 52.0], [295.082886, 71.0], [337.090698, 28.0], [355.098785, 22.0], [517.156616, 999.0], [518.157898, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380895-01_C27H36O12_1-Cyclohexene-1-carboxylic acid, 4-[[6-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-2,6,6-trimethyl- (delta mass: 552.2131 Da; putative annotation: N/A; putative formula: C31H32N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_RE7_01_8283:scan:365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327512", "EXTRACTSCAN": "5973", "SCANS": "5973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0392040000-05ef7cb2650b91ecf97e"}, "peaks": [[113.024696, 23.0], [147.044296, 21.0], [149.025696, 46.0], [150.030396, 16.0], [163.040405, 13.0], [164.048096, 147.0], [165.092407, 221.0], [175.000305, 16.0], [176.010406, 15.0], [179.072495, 43.0], [190.026794, 166.0], [191.035095, 69.0], [203.0672, 13.0], [205.050598, 381.0], [206.056793, 74.0], [207.028397, 14.0], [207.062103, 11.0], [208.037704, 29.0], [209.045898, 27.0], [221.081406, 130.0], [222.053299, 17.0], [223.061203, 475.0], [224.062607, 10.0], [235.0242, 12.0], [237.076599, 89.0], [247.061493, 15.0], [250.048401, 68.0], [251.055405, 18.0], [259.021606, 11.0], [265.071411, 694.0], [266.079498, 48.0], [295.081512, 208.0], [296.082611, 10.0], [311.076996, 29.0], [325.090912, 336.0], [326.095215, 11.0], [341.103912, 11.0], [385.113708, 206.0], [386.109802, 16.0], [551.214478, 999.0], [552.216492, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 30.0985 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_D9:scan:965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327513", "EXTRACTSCAN": "5974", "SCANS": "5974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9805000000-c11f1bb1a8eeb68c6e52"}, "peaks": [[57.034, 195.0], [59.013199, 894.0], [60.445202, 69.0], [71.013298, 887.0], [71.049698, 85.0], [72.992599, 120.0], [73.0289, 378.0], [83.013199, 96.0], [83.050003, 111.0], [85.029503, 433.0], [87.044998, 185.0], [89.024002, 304.0], [95.298897, 65.0], [99.008202, 108.0], [101.0243, 999.0], [101.060799, 78.0], [109.065697, 101.0], [113.024498, 498.0], [115.0401, 85.0], [119.035004, 131.0], [125.060501, 136.0], [125.096901, 86.0], [127.040001, 114.0], [131.517502, 70.0], [139.076202, 72.0], [141.092407, 181.0], [151.039902, 130.0], [159.029999, 162.0], [161.0457, 469.0], [169.085602, 105.0], [171.103104, 113.0], [173.084198, 70.0], [181.087204, 74.0], [187.097504, 171.0], [209.156403, 81.0], [222.002106, 99.0], [225.115402, 84.0], [281.176697, 106.0], [309.208313, 119.0], [323.097107, 82.0], [326.080902, 100.0], [327.124298, 113.0], [327.217285, 82.0], [329.199585, 125.0], [341.10321, 259.0], [353.198486, 76.0], [356.127594, 106.0], [371.15799, 122.0], [371.206696, 999.0], [371.248108, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 204.0365 Da; putative annotation: N/A; putative formula: C18H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327514", "EXTRACTSCAN": "5975", "SCANS": "5975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uyi-2950000000-f078cf307c49072df537"}, "peaks": [[59.013901, 61.0], [59.222698, 11.0], [69.937302, 12.0], [71.014, 138.0], [72.0093, 62.0], [73.029602, 15.0], [74.024902, 156.0], [74.087601, 11.0], [83.013901, 12.0], [85.029503, 25.0], [89.024498, 59.0], [101.024597, 86.0], [116.050598, 581.0], [116.057503, 12.0], [125.342201, 14.0], [127.050697, 26.0], [130.066101, 23.0], [135.020996, 12.0], [142.066299, 124.0], [152.136795, 13.0], [152.556595, 11.0], [159.092606, 40.0], [163.061096, 25.0], [164.551605, 11.0], [168.904205, 12.0], [181.047195, 19.0], [181.066193, 782.0], [181.0849, 25.0], [186.046906, 12.0], [196.109299, 11.0], [203.070099, 999.0], [209.867599, 12.0], [214.353806, 13.0], [217.532501, 24.0], [304.825989, 26.0], [351.571198, 13.0], [355.113007, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 72.0213 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097002_n:scan:697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327515", "EXTRACTSCAN": "5976", "SCANS": "5976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-e7b626ce0c9b2674e6ef"}, "peaks": [[50.9132, 38.0], [59.012501, 110.0], [78.957497, 72.0], [96.297997, 43.0], [96.968201, 485.0], [110.18, 56.0], [123.007004, 64.0], [125.059303, 90.0], [137.0224, 128.0], [138.031097, 60.0], [153.055099, 93.0], [153.460602, 51.0], [166.997299, 81.0], [181.013397, 67.0], [182.020905, 630.0], [196.036804, 58.0], [197.0448, 999.0], [202.453201, 48.0], [269.067413, 85.0], [269.105408, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 526.5043 Da; putative annotation: N/A; putative formula: C37H67O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:4949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327516", "EXTRACTSCAN": "5977", "SCANS": "5977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-11415b12de7a629f5973"}, "peaks": [[71.011902, 15.0], [73.028603, 19.0], [89.023201, 34.0], [97.028099, 31.0], [101.023499, 122.0], [113.018997, 12.0], [115.036003, 11.0], [143.032196, 69.0], [161.044495, 999.0], [163.046402, 24.0], [179.056793, 426.0], [263.074493, 88.0], [281.083893, 12.0], [341.109497, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 224.0526 Da; putative annotation: N/A; putative formula: C12H8N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:8840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327517", "EXTRACTSCAN": "5978", "SCANS": "5978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9533000000-22f4d5707da0a2d30cf2"}, "peaks": [[50.409302, 148.0], [53.355202, 152.0], [54.981499, 149.0], [59.013199, 240.0], [59.4473, 162.0], [62.1619, 148.0], [62.529999, 147.0], [63.167801, 155.0], [66.517502, 195.0], [69.342499, 180.0], [71.013298, 281.0], [74.141602, 176.0], [75.416702, 229.0], [83.049797, 527.0], [86.191299, 201.0], [90.68, 205.0], [99.630898, 167.0], [121.029404, 391.0], [130.161804, 173.0], [143.069702, 187.0], [151.917206, 203.0], [161.060898, 214.0], [169.014404, 371.0], [189.091705, 400.0], [193.397995, 176.0], [205.086502, 999.0], [280.264587, 221.0], [300.999512, 248.0], [311.128601, 232.0], [327.123413, 443.0], [359.612, 242.0], [361.179199, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1565874 CollisionEnergy:102040 (delta mass: 132.0421 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327518", "EXTRACTSCAN": "5979", "SCANS": "5979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0920000000-9c8d273fc815ddb12050"}, "peaks": [[59.012501, 33.0], [65.001701, 18.0], [71.012299, 20.0], [72.991699, 12.0], [83.012398, 14.0], [89.022903, 17.0], [93.033203, 23.0], [101.022797, 16.0], [107.012398, 66.0], [109.028198, 29.0], [123.043503, 11.0], [125.022903, 33.0], [135.0439, 618.0], [137.0233, 47.0], [151.002502, 999.0], [161.023407, 27.0], [175.002701, 25.0], [177.018295, 12.0], [179.033997, 14.0], [193.013199, 12.0], [211.0392, 16.0], [239.035202, 54.0], [241.050003, 16.0], [243.065704, 32.0], [243.123901, 10.0], [287.056, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:4019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327519", "EXTRACTSCAN": "5980", "SCANS": "5980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1910000000-db187a0bacf0d27cf2da"}, "peaks": [[51.290199, 11.0], [51.291401, 11.0], [73.029602, 303.0], [79.957497, 37.0], [80.965103, 19.0], [108.0457, 56.0], [120.0457, 710.0], [134.061096, 17.0], [147.032898, 112.0], [150.056503, 22.0], [160.040802, 21.0], [161.048798, 12.0], [162.056503, 999.0], [162.165497, 11.0], [166.051407, 13.0], [194.045898, 16.0], [194.061401, 12.0], [194.082596, 207.0], [194.0923, 12.0], [206.045807, 10.0], [214.934998, 52.0], [238.072495, 262.0], [238.106995, 17.0], [238.117493, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00238 PG 32:1 (delta mass: 246.0117 Da; putative annotation: N/A; putative formula: C9H11O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.499000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327520", "EXTRACTSCAN": "5981", "SCANS": "5981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1391000500-d3e31275f133d4682788"}, "peaks": [[55.869301, 32.0], [59.014, 66.0], [66.139397, 33.0], [78.959602, 45.0], [94.1828, 34.0], [96.207802, 32.0], [96.388496, 38.0], [102.045799, 31.0], [118.4888, 32.0], [121.498299, 32.0], [127.001602, 36.0], [129.530396, 34.0], [137.024399, 31.0], [141.017197, 149.0], [141.082504, 33.0], [151.501099, 31.0], [152.996399, 102.0], [171.006699, 43.0], [174.978195, 47.0], [189.110504, 31.0], [215.272903, 33.0], [253.218002, 999.0], [255.233795, 424.0], [256.982391, 50.0], [330.579498, 34.0], [338.985107, 108.0], [342.125702, 33.0], [345.965515, 33.0], [391.228699, 41.0], [436.895294, 34.0], [516.822388, 35.0], [639.573486, 37.0], [719.48822, 921.0], [719.567688, 46.0], [801.492615, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU091851 tert-Butyl 4-hydroxybenzoate (delta mass: 342.2875 Da; putative annotation: N/A; putative formula: C21H43O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H3_128:scan:2172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327521", "EXTRACTSCAN": "5982", "SCANS": "5982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-8fc15583b1767172d763"}, "peaks": [[92.026497, 32.0], [93.0345, 71.0], [95.013702, 27.0], [102.055901, 12.0], [108.0214, 26.0], [117.207001, 11.0], [136.016693, 58.0], [137.024597, 54.0], [161.378799, 11.0], [193.086899, 999.0], [193.105103, 17.0], [384.229797, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 269.0716 Da; putative annotation: N/A; putative formula: C14H12N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_A:scan:659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327522", "EXTRACTSCAN": "5983", "SCANS": "5983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2190000000-0f1c3ddd84aa5fbeb10d"}, "peaks": [[55.446098, 13.0], [55.571499, 17.0], [58.482601, 12.0], [77.645302, 17.0], [79.956902, 113.0], [80.9646, 138.0], [96.525299, 18.0], [113.024696, 29.0], [125.230003, 15.0], [132.0457, 66.0], [159.640701, 18.0], [160.040497, 25.0], [162.056107, 65.0], [212.002396, 999.0], [222.165695, 17.0], [231.970901, 22.0], [239.998001, 24.0], [242.013504, 94.0], [243.7686, 17.0], [319.298798, 21.0], [367.03479, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 631.6274 Da; putative annotation: N/A; putative formula: C42H81NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.683000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327523", "EXTRACTSCAN": "5984", "SCANS": "5984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000060-a4c7553dca5f85f15383"}, "peaks": [[59.012699, 357.0], [71.012703, 254.0], [73.028297, 13.0], [83.012703, 10.0], [85.028397, 15.0], [87.007797, 28.0], [89.023399, 576.0], [95.012901, 14.0], [101.023499, 414.0], [113.023697, 203.0], [119.034302, 256.0], [131.0345, 48.0], [143.034607, 112.0], [149.045197, 32.0], [161.045303, 158.0], [163.043198, 18.0], [179.055893, 246.0], [367.3573, 40.0], [419.256195, 16.0], [648.63092, 158.0], [723.498596, 34.0], [810.684814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 631.4729 Da; putative annotation: N/A; putative formula: C41H57N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.529000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327524", "EXTRACTSCAN": "5985", "SCANS": "5985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8900001050-b60fce7d14ee2ef67ee0"}, "peaks": [[59.012501, 421.0], [70.9077, 35.0], [71.012497, 288.0], [73.028198, 15.0], [83.012497, 12.0], [85.028297, 17.0], [87.0075, 40.0], [89.023201, 686.0], [95.012703, 14.0], [101.0233, 457.0], [113.023399, 236.0], [119.033997, 319.0], [125.023499, 11.0], [131.033997, 50.0], [143.034195, 124.0], [149.044601, 39.0], [161.0448, 185.0], [179.055405, 283.0], [333.278198, 12.0], [361.308685, 24.0], [362.3125, 22.0], [363.318207, 18.0], [367.356415, 50.0], [419.255707, 33.0], [648.628906, 201.0], [723.498413, 55.0], [810.682678, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cis-4,7,10,13,16,19-Docosahexaenoic acid (delta mass: 285.0985 Da; putative annotation: N/A; putative formula: C10H16N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:2966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327525", "EXTRACTSCAN": "5986", "SCANS": "5986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0189000000-d4ef43d7476ffaa633c5"}, "peaks": [[59.012699, 48.0], [78.958, 32.0], [107.086098, 19.0], [121.101601, 20.0], [152.994995, 40.0], [168.043106, 36.0], [177.164597, 28.0], [191.180695, 17.0], [224.069305, 104.0], [229.196503, 108.0], [242.0802, 146.0], [249.185806, 21.0], [283.242706, 578.0], [327.232513, 999.0], [552.313721, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 328.1521 Da; putative annotation: N/A; putative formula: C16H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327526", "EXTRACTSCAN": "5987", "SCANS": "5987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-4bb84939ed82d6f9d72b"}, "peaks": [[57.033199, 19.0], [59.012501, 19.0], [65.001801, 24.0], [81.033203, 132.0], [83.012497, 70.0], [95.048798, 17.0], [107.012398, 13.0], [123.043602, 363.0], [125.022903, 62.0], [139.038498, 14.0], [151.002197, 18.0], [165.054398, 13.0], [167.033707, 999.0], [209.044998, 11.0], [495.186188, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 627.5852 Da; putative annotation: N/A; putative formula: C44H73N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "820.621000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep3:scan:2333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327527", "EXTRACTSCAN": "5988", "SCANS": "5988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-7904000000-abb46093946b7d40c57b"}, "peaks": [[59.013699, 118.0], [71.013901, 305.0], [72.993301, 244.0], [73.029701, 38.0], [75.008904, 228.0], [83.013901, 24.0], [85.029701, 275.0], [87.008904, 80.0], [89.024597, 79.0], [95.013901, 65.0], [99.008904, 180.0], [101.024498, 61.0], [103.0037, 120.0], [113.024498, 747.0], [115.0037, 60.0], [117.019501, 45.0], [129.019302, 40.0], [131.034897, 78.0], [133.014099, 30.0], [157.014404, 56.0], [175.024796, 195.0], [193.0354, 456.0], [235.046097, 47.0], [289.056885, 68.0], [333.046295, 28.0], [351.057098, 999.0], [469.332397, 28.0], [645.365173, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Ala (delta mass: 504.1685 Da; putative annotation: N/A; putative formula: C31H24N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_28:scan:5512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327528", "EXTRACTSCAN": "5989", "SCANS": "5989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1920000000-6ad8f8e6a2748c89d74a"}, "peaks": [[88.0392, 160.0], [113.0345, 88.0], [124.039101, 14.0], [141.065704, 12.0], [168.029205, 255.0], [185.007904, 11.0], [185.055695, 999.0], [186.059006, 33.0], [203.020096, 46.0], [203.066498, 372.0], [204.069702, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 478.1846 Da; putative annotation: N/A; putative formula: C17H30N6O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:10614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327529", "EXTRACTSCAN": "5990", "SCANS": "5990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8549110000-edab250b09d2832e4d7e"}, "peaks": [[51.3867, 65.0], [52.020699, 78.0], [52.207901, 66.0], [54.061699, 68.0], [59.181702, 71.0], [59.494202, 71.0], [63.309601, 69.0], [63.3936, 72.0], [63.9389, 67.0], [69.273598, 72.0], [73.106598, 79.0], [74.949501, 87.0], [83.049896, 214.0], [83.835602, 90.0], [89.036697, 81.0], [91.913498, 206.0], [112.490799, 78.0], [121.029503, 206.0], [122.514801, 85.0], [139.005997, 109.0], [161.322693, 96.0], [173.408798, 97.0], [186.077606, 101.0], [186.712799, 87.0], [198.932999, 88.0], [204.918396, 83.0], [205.087204, 402.0], [269.44339, 90.0], [297.692688, 104.0], [299.821198, 85.0], [327.123596, 999.0], [328.126801, 201.0], [340.602692, 91.0], [378.978088, 91.0], [385.934906, 101.0], [395.040009, 83.0], [403.546997, 90.0], [430.445709, 96.0], [554.49292, 100.0], [559.275024, 108.0], [798.628723, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quercitrin (delta mass: 471.0847 Da; putative annotation: N/A; putative formula: C30H18NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "918.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:9485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327530", "EXTRACTSCAN": "5991", "SCANS": "5991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1119400000-0e2b8fffed0f2968b83f"}, "peaks": [[50.979801, 43.0], [55.809898, 41.0], [57.008301, 37.0], [58.524601, 51.0], [62.062599, 42.0], [66.138802, 40.0], [69.769402, 44.0], [86.191002, 45.0], [93.894699, 44.0], [98.168701, 48.0], [98.596703, 42.0], [118.607399, 46.0], [121.781601, 41.0], [129.128998, 40.0], [151.003601, 115.0], [178.998398, 101.0], [245.3936, 49.0], [247.527603, 53.0], [265.462402, 55.0], [286.225586, 53.0], [296.696411, 54.0], [300.027496, 970.0], [301.034607, 999.0], [302.038513, 226.0], [323.01709, 59.0], [447.093109, 668.0], [448.096893, 267.0], [449.097992, 108.0], [482.296814, 52.0], [570.006775, 59.0], [633.445618, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 348.1364 Da; putative annotation: N/A; putative formula: C15H28N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-root-S1_Run1057:scan:4649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327531", "EXTRACTSCAN": "5992", "SCANS": "5992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-3209000000-313d53346d8531f8501c"}, "peaks": [[51.330002, 12.0], [55.2267, 13.0], [59.013199, 61.0], [61.019798, 42.0], [71.013397, 90.0], [74.023499, 77.0], [77.894997, 13.0], [87.008102, 13.0], [89.0242, 218.0], [92.034103, 162.0], [92.038399, 13.0], [94.007698, 16.0], [94.694298, 16.0], [95.667099, 16.0], [101.024399, 68.0], [105.038101, 46.0], [113.024597, 42.0], [113.233803, 13.0], [118.041, 37.0], [119.034897, 88.0], [123.048302, 56.0], [129.414307, 17.0], [152.866196, 18.0], [161.045303, 29.0], [174.526001, 13.0], [179.056396, 84.0], [185.076202, 77.0], [220.766205, 19.0], [223.917801, 18.0], [236.245804, 16.0], [259.308411, 17.0], [333.099487, 23.0], [341.108795, 999.0], [347.128998, 947.0], [468.204803, 20.0], [575.872681, 17.0], [689.245422, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 178.0477 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327532", "EXTRACTSCAN": "5993", "SCANS": "5993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-4900000000-adc0ca2c7aa723c6ab42"}, "peaks": [[57.033901, 10.0], [59.0116, 11.0], [59.013199, 335.0], [71.011299, 13.0], [71.013298, 319.0], [72.992599, 15.0], [73.0289, 46.0], [75.006203, 11.0], [75.008301, 168.0], [78.958603, 13.0], [83.013496, 12.0], [85.029099, 65.0], [87.0084, 34.0], [88.987701, 24.0], [89.024101, 776.0], [90.027397, 26.0], [95.013496, 12.0], [97.029198, 16.0], [99.008499, 33.0], [101.0243, 397.0], [102.027496, 14.0], [105.019203, 286.0], [110.985199, 71.0], [113.024399, 199.0], [119.034897, 175.0], [125.024498, 14.0], [129.019196, 77.0], [131.034897, 230.0], [132.0383, 20.0], [135.029999, 16.0], [143.034897, 39.0], [147.029907, 31.0], [149.045502, 304.0], [150.048599, 12.0], [151.061096, 118.0], [161.045395, 76.0], [165.040405, 999.0], [166.043594, 64.0], [179.056, 238.0], [180.059296, 12.0], [185.021896, 264.0], [191.056, 266.0], [192.059494, 18.0], [221.065903, 11.0], [313.114014, 318.0], [357.103485, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 290.0555 Da; putative annotation: N/A; putative formula: C11H15O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327533", "EXTRACTSCAN": "5994", "SCANS": "5994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-5590000000-b3b4fef260292e6b3d01"}, "peaks": [[71.012604, 40.0], [72.991898, 10.0], [83.012703, 17.0], [84.007896, 20.0], [84.0205, 25.0], [85.028297, 632.0], [86.0317, 28.0], [87.007599, 10.0], [89.0233, 25.0], [99.0075, 10.0], [99.924797, 14.0], [101.0233, 41.0], [103.002502, 20.0], [103.038902, 24.0], [103.9189, 15.0], [111.007698, 27.0], [112.984398, 16.0], [113.0233, 18.0], [127.000397, 24.0], [129.018295, 88.0], [133.013199, 48.0], [145.086105, 13.0], [147.029007, 81.0], [161.044907, 23.0], [173.008606, 10.0], [175.039597, 14.0], [187.076004, 15.0], [191.019104, 315.0], [192.022598, 20.0], [193.050293, 22.0], [205.034393, 15.0], [209.029907, 999.0], [210.033295, 71.0], [231.102203, 29.0], [243.968704, 15.0], [253.050507, 38.0], [263.128296, 17.0], [269.045685, 86.0], [270.049988, 18.0], [275.09201, 11.0], [307.176086, 38.0], [365.179688, 13.0], [386.043701, 14.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"adenosine 3',5'-bisphosphate CollisionEnergy:102040\"\" (delta mass: 347.0598 Da; putative annotation: N/A; putative formula: C11H13N3O10)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:ADP_phosphate_mix_neg-447:scan:2971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327534", "EXTRACTSCAN": "5995", "SCANS": "5995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2703900000-d1d6369b6b8bdfc35315"}, "peaks": [[54.447399, 15.0], [59.783199, 13.0], [61.123402, 14.0], [65.888702, 13.0], [66.981201, 13.0], [68.326401, 13.0], [78.957397, 191.0], [103.289803, 14.0], [107.0159, 13.0], [134.0457, 541.0], [148.253998, 16.0], [158.924103, 402.0], [174.773499, 14.0], [189.4104, 13.0], [192.991699, 15.0], [268.399292, 16.0], [272.955688, 30.0], [284.817596, 14.0], [328.044495, 441.0], [354.160706, 15.0], [408.01059, 171.0], [425.963196, 33.0], [426.021301, 999.0], [447.768402, 15.0], [753.320618, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-diphosphate CollisionEnergy:102040 (delta mass: 324.0342 Da; putative annotation: N/A; putative formula: C11H8N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327535", "EXTRACTSCAN": "5996", "SCANS": "5996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-1914800000-1948a4819b6cb0dff109"}, "peaks": [[78.957497, 205.0], [96.968102, 32.0], [111.0186, 532.0], [158.924194, 523.0], [176.934799, 16.0], [192.989899, 27.0], [272.956787, 99.0], [290.967194, 82.0], [305.017395, 243.0], [323.02771, 23.0], [362.050598, 13.0], [364.054688, 15.0], [384.983887, 234.0], [402.010895, 15.0], [402.994598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 316.24 Da; putative annotation: N/A; putative formula: C21H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:3736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327536", "EXTRACTSCAN": "5997", "SCANS": "5997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9600070000-3f7a776632b8356a5b72"}, "peaks": [[54.2491, 14.0], [56.503799, 14.0], [56.587399, 55.0], [56.937302, 15.0], [59.0126, 165.0], [67.249603, 100.0], [71.012497, 171.0], [72.991798, 245.0], [73.028, 40.0], [75.007301, 63.0], [82.9804, 13.0], [85.028297, 132.0], [89.022903, 64.0], [95.012398, 17.0], [96.910896, 24.0], [96.916, 23.0], [99.006798, 15.0], [101.023201, 74.0], [103.002197, 91.0], [112.258202, 18.0], [113.023102, 244.0], [129.018295, 26.0], [131.033997, 34.0], [163.023804, 24.0], [175.024094, 25.0], [183.941299, 18.0], [193.034897, 265.0], [247.568802, 16.0], [327.050812, 17.0], [345.981293, 17.0], [460.992706, 16.0], [491.035492, 25.0], [509.275085, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 237.5342 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.546000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:3170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327537", "EXTRACTSCAN": "5998", "SCANS": "5998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-6945300000-cd8a1d04ed8f5efcbdfb"}, "peaks": [[62.966099, 78.0], [78.959999, 910.0], [82.029503, 67.0], [96.970398, 291.0], [110.035896, 207.0], [111.019699, 221.0], [111.030502, 26.0], [127.050301, 56.0], [128.030807, 56.0], [138.985794, 87.0], [158.926605, 388.0], [174.979706, 326.0], [176.937698, 131.0], [192.992905, 342.0], [211.002594, 999.0], [305.018097, 172.0], [322.047485, 354.0], [323.028687, 199.0], [323.035889, 89.0], [368.193298, 95.0], [384.981689, 145.0], [402.997498, 198.0], [410.533905, 225.0], [466.546204, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 34.0263 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:8258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327538", "EXTRACTSCAN": "5999", "SCANS": "5999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0914000000-4e12387d25062657d2b5"}, "peaks": [[57.033901, 58.0], [59.013199, 14.0], [71.013397, 13.0], [89.0242, 19.0], [91.914497, 13.0], [101.0243, 40.0], [109.029602, 94.0], [113.024399, 15.0], [121.029503, 205.0], [125.097198, 55.0], [155.107803, 45.0], [165.055603, 999.0], [171.102707, 12.0], [174.9561, 54.0], [179.071304, 361.0], [187.097504, 158.0], [188.100998, 17.0], [199.0979, 15.0], [201.113098, 17.0], [205.086899, 37.0], [211.097504, 35.0], [212.1017, 10.0], [213.113098, 13.0], [217.108002, 101.0], [223.097397, 56.0], [229.108093, 20.0], [235.097305, 13.0], [259.117615, 17.0], [289.128906, 19.0], [327.123901, 13.0], [345.134186, 875.0], [379.160706, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 36.9801 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327539", "EXTRACTSCAN": "6000", "SCANS": "6000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-3911040000-43b0105f6df54a00fe1e"}, "peaks": [[71.013, 236.0], [73.028999, 38.0], [85.029503, 37.0], [87.008003, 76.0], [89.023499, 521.0], [95.012604, 42.0], [101.023499, 298.0], [113.023399, 163.0], [119.033997, 123.0], [143.033707, 105.0], [161.044296, 151.0], [173.516006, 84.0], [173.529495, 86.0], [173.542892, 715.0], [173.555893, 94.0], [173.569702, 74.0], [179.0392, 41.0], [179.054901, 716.0], [221.065399, 368.0], [323.097504, 80.0], [341.1073, 108.0], [379.082214, 190.0], [475.927307, 37.0], [503.161011, 999.0], [504.166901, 60.0], [505.166199, 191.0], [526.918823, 46.0], [533.886475, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Crassifolioside (delta mass: 464.0973 Da; putative annotation: N/A; putative formula: C14H22N6O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1233.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327540", "EXTRACTSCAN": "6001", "SCANS": "6001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0600001900-8c9c8fae824d7bf302d1"}, "peaks": [[113.024101, 25.0], [133.029205, 67.0], [135.0448, 39.0], [153.055298, 12.0], [161.0242, 573.0], [162.027603, 19.0], [173.535797, 32.0], [179.034897, 14.0], [300.02771, 24.0], [301.035095, 12.0], [315.108307, 29.0], [461.166687, 81.0], [462.171906, 10.0], [463.088898, 26.0], [607.224182, 224.0], [608.226379, 31.0], [769.255188, 999.0], [770.259094, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 162.0171 Da; putative annotation: N/A; putative formula: C6H10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327541", "EXTRACTSCAN": "6002", "SCANS": "6002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-214290742c7620145494"}, "peaks": [[57.118698, 61.0], [59.0135, 170.0], [71.013603, 177.0], [73.029297, 186.0], [73.449203, 69.0], [86.0242, 88.0], [88.823402, 87.0], [89.0243, 371.0], [90.641701, 73.0], [95.013199, 73.0], [97.029404, 189.0], [99.008598, 268.0], [101.0242, 345.0], [109.346298, 80.0], [113.024399, 663.0], [119.035202, 158.0], [123.619904, 78.0], [143.034393, 166.0], [144.459106, 75.0], [159.597397, 74.0], [160.061493, 269.0], [161.009003, 999.0], [161.045303, 696.0], [161.064697, 108.0], [179.056107, 369.0], [186.071899, 81.0], [193.169006, 76.0], [221.067001, 120.0], [311.235199, 79.0], [503.167114, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 478.1432 Da; putative annotation: N/A; putative formula: C24H26N6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327542", "EXTRACTSCAN": "6003", "SCANS": "6003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-86dee85a414407767685"}, "peaks": [[79.957199, 33.0], [80.964996, 35.0], [211.980499, 12.0], [211.986099, 13.0], [212.002304, 999.0], [239.643204, 11.0], [314.108612, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 365.2584 Da; putative annotation: N/A; putative formula: C22H31N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:7322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327543", "EXTRACTSCAN": "6004", "SCANS": "6004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074u-8619210000-2d31d919a631d616b03b"}, "peaks": [[59.013, 999.0], [71.0131, 510.0], [89.023697, 669.0], [94.631599, 168.0], [101.023499, 458.0], [113.023804, 296.0], [119.034401, 445.0], [119.996803, 186.0], [133.412003, 203.0], [143.188797, 209.0], [265.859314, 204.0], [295.09259, 219.0], [309.307709, 198.0], [320.260315, 751.0], [325.259399, 178.0], [343.570587, 202.0], [362.238007, 195.0], [364.250214, 693.0], [372.263214, 193.0], [394.285492, 188.0], [437.137604, 220.0], [459.564697, 200.0], [492.788513, 228.0], [544.314087, 566.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piroxicam (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_9NEG:scan:5318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327544", "EXTRACTSCAN": "6005", "SCANS": "6005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ls-0934000000-154a53daeaf1ad96ffb4"}, "peaks": [[93.045799, 102.0], [119.050301, 91.0], [125.0065, 22.0], [128.050598, 16.0], [131.037796, 360.0], [144.045898, 51.0], [146.061295, 999.0], [147.044006, 49.0], [148.051895, 12.0], [148.994202, 32.0], [162.067398, 125.0], [164.017395, 20.0], [168.996597, 124.0], [176.989105, 17.0], [182.029694, 12.0], [192.012894, 88.0], [210.023499, 196.0], [266.094086, 656.0], [330.056091, 790.0], [364.158112, 10.0], [398.064301, 13.0], [398.136597, 12.0], [398.183411, 60.0], [398.225403, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 554.2316 Da; putative annotation: N/A; putative formula: C35H30N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:14257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327545", "EXTRACTSCAN": "6006", "SCANS": "6006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900002000-78235df65486d8ff84e0"}, "peaks": [[50.2481, 21.0], [57.034599, 190.0], [61.985699, 29.0], [61.9884, 324.0], [67.921997, 20.0], [81.0345, 100.0], [83.013702, 119.0], [100.803802, 22.0], [123.045097, 359.0], [125.0149, 34.0], [125.024399, 999.0], [126.028397, 61.0], [133.892502, 22.0], [146.922302, 22.0], [151.004303, 40.0], [159.081497, 23.0], [165.055496, 45.0], [167.034897, 723.0], [168.039001, 48.0], [185.098099, 41.0], [227.681198, 34.0], [230.669403, 25.0], [240.048203, 22.0], [262.715912, 23.0], [339.123413, 121.0], [461.532196, 27.0], [553.22522, 153.0], [554.226379, 64.0], [635.265076, 67.0], [679.255615, 613.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 479.1632 Da; putative annotation: N/A; putative formula: C32H21N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "654.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_90NEG:scan:2572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327546", "EXTRACTSCAN": "6007", "SCANS": "6007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3907000000-26b53fe1c06aeef16344"}, "peaks": [[71.014397, 42.0], [75.009399, 46.0], [85.030296, 379.0], [86.0336, 64.0], [87.009598, 44.0], [89.025299, 21.0], [95.011398, 10.0], [95.014801, 211.0], [96.018097, 35.0], [99.009804, 134.0], [100.0131, 19.0], [103.004799, 51.0], [107.038803, 26.0], [111.010002, 15.0], [113.025497, 999.0], [114.0289, 218.0], [115.004799, 37.0], [117.020599, 59.0], [129.020706, 45.0], [150.057602, 487.0], [151.060898, 217.0], [157.015701, 27.0], [175.026703, 245.0], [176.030106, 59.0], [326.091888, 987.0], [327.095215, 980.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norharmane (delta mass: 30.0097 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_4_3:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327547", "EXTRACTSCAN": "6008", "SCANS": "6008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-604d92721bbada880aac"}, "peaks": [[59.012901, 54.0], [140.050797, 77.0], [167.0616, 999.0], [195.059006, 84.0], [197.070602, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-hydroxy-3-[(2E)-4-hydroxy-3,7-dimethylocta-2,6-dienyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:2007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327548", "EXTRACTSCAN": "6009", "SCANS": "6009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0059000000-654cd6f51b628f3f3917"}, "peaks": [[172.088394, 16.0], [173.0961, 12.0], [174.955505, 12.0], [201.127808, 79.0], [204.078094, 14.0], [213.127899, 90.0], [217.086395, 36.0], [231.138794, 26.0], [234.089493, 68.0], [245.118103, 36.0], [257.118011, 22.0], [266.079407, 85.0], [275.128815, 140.0], [281.190613, 17.0], [293.190704, 12.0], [303.123993, 23.0], [311.2005, 11.0], [343.190887, 20.0], [355.191315, 37.0], [373.201996, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 74.0374 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091900:blank_after_N2_exchange:scan:1632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327549", "EXTRACTSCAN": "6010", "SCANS": "6010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1009000000-0a4927002aa3dd8d5cb1"}, "peaks": [[59.0131, 21.0], [89.0242, 22.0], [91.039703, 109.0], [125.097298, 21.0], [127.112999, 26.0], [155.107498, 21.0], [171.102798, 12.0], [201.113297, 70.0], [311.221985, 16.0], [329.234009, 999.0], [385.213501, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 73.0139 Da; putative annotation: N/A; putative formula: C2H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000poole_4_01_14268:scan:1849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327550", "EXTRACTSCAN": "6011", "SCANS": "6011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-9510000000-fa6d405cb1201e2217b3"}, "peaks": [[30.3318, 124.0], [41.9767, 77.0], [41.9995, 151.0], [42.147301, 68.0], [43.018299, 99.0], [43.906101, 81.0], [52.653099, 97.0], [59.013699, 674.0], [59.400501, 70.0], [65.015602, 108.0], [68.015198, 81.0], [71.013901, 610.0], [78.960197, 95.0], [79.956497, 72.0], [80.964699, 353.0], [82.973297, 170.0], [89.0243, 999.0], [91.056198, 149.0], [95.9627, 151.0], [96.958199, 185.0], [99.925003, 61.0], [101.024597, 95.0], [102.037003, 160.0], [113.025497, 140.0], [114.936096, 142.0], [118.981499, 61.0], [119.036697, 88.0], [122.031403, 75.0], [126.0037, 70.0], [133.017899, 95.0], [148.985397, 120.0], [149.045807, 235.0], [158.063507, 174.0], [159.047699, 106.0], [162.981003, 70.0], [178.024094, 118.0], [178.125397, 160.0], [179.018402, 136.0], [179.054901, 203.0], [179.116592, 102.0], [181.076096, 88.0], [185.044998, 90.0], [194.490906, 61.0], [195.033203, 108.0], [196.012894, 81.0], [204.039398, 133.0], [221.043106, 127.0], [221.058197, 136.0], [221.145294, 93.0], [221.988007, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 59.8355 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.907000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_F1_662:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327551", "EXTRACTSCAN": "6012", "SCANS": "6012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-4970000000-a5450b82671f1d4f8dad"}, "peaks": [[59.013, 153.0], [71.0131, 126.0], [76.965401, 44.0], [76.969299, 203.0], [85.028503, 44.0], [89.023903, 79.0], [94.980103, 276.0], [101.0242, 109.0], [113.286598, 40.0], [118.980698, 143.0], [122.969704, 130.0], [127.807503, 39.0], [132.996399, 69.0], [144.995804, 77.0], [147.766602, 47.0], [172.216904, 43.0], [181.071503, 999.0], [187.008408, 48.0], [203.476807, 49.0], [205.017105, 635.0], [223.027802, 612.0], [241.217407, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 242.0167 Da; putative annotation: N/A; putative formula: C10H11O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:21274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327552", "EXTRACTSCAN": "6013", "SCANS": "6013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-2960000000-be305978415111f9be16"}, "peaks": [[52.437, 15.0], [52.927601, 16.0], [54.682899, 16.0], [55.923801, 16.0], [56.528599, 14.0], [58.883301, 16.0], [61.9869, 229.0], [81.033096, 123.0], [82.559799, 16.0], [83.012604, 49.0], [92.177498, 37.0], [93.033096, 88.0], [95.012703, 19.0], [109.027802, 18.0], [116.976097, 52.0], [119.049202, 141.0], [119.945602, 63.0], [123.0438, 349.0], [123.0522, 22.0], [124.047501, 21.0], [125.023102, 91.0], [127.172302, 17.0], [135.043793, 20.0], [146.965195, 87.0], [149.023605, 23.0], [151.002701, 49.0], [160.9664, 146.0], [165.015701, 39.0], [167.033997, 873.0], [167.048096, 25.0], [168.037292, 74.0], [176.971207, 24.0], [179.034103, 137.0], [187.076904, 25.0], [189.016205, 99.0], [189.054703, 49.0], [204.955795, 191.0], [204.993301, 65.0], [251.068802, 23.0], [273.077087, 999.0], [273.107513, 34.0], [274.080292, 151.0], [295.058685, 349.0], [296.062286, 49.0], [337.719299, 19.0], [363.047089, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 101.9581 Da; putative annotation: N/A; putative formula: C2H-2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_1_C18neg:scan:6144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327553", "EXTRACTSCAN": "6014", "SCANS": "6014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-b5759c5fefe275cfa6e7"}, "peaks": [[59.012402, 15.0], [79.956001, 33.0], [80.9636, 11.0], [83.048897, 11.0], [85.028, 13.0], [107.049004, 23.0], [113.023201, 11.0], [133.028198, 27.0], [134.036102, 82.0], [135.044495, 32.0], [136.075607, 12.0], [137.022995, 28.0], [137.059601, 34.0], [139.039093, 11.0], [146.9599, 17.0], [161.023407, 77.0], [163.038803, 11.0], [164.070496, 10.0], [178.026703, 23.0], [178.062698, 10.0], [190.064194, 22.0], [191.070007, 18.0], [193.049896, 999.0], [193.0858, 64.0], [194.053299, 109.0], [195.054993, 15.0], [203.070602, 19.0], [205.0504, 12.0], [207.065903, 14.0], [217.086594, 55.0], [218.089294, 12.0], [229.098297, 52.0], [233.081497, 16.0], [235.097504, 13.0], [273.008392, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 176.0105 Da; putative annotation: N/A; putative formula: C9H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_pool_2:scan:5212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327554", "EXTRACTSCAN": "6015", "SCANS": "6015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9700000000-53d2a07f34e28fe4ddbe"}, "peaks": [[57.033501, 20.0], [58.004902, 19.0], [59.0056, 10.0], [59.012798, 509.0], [71.012802, 450.0], [72.991898, 32.0], [73.028397, 26.0], [83.012802, 31.0], [85.028397, 381.0], [87.007599, 79.0], [89.0093, 17.0], [89.0233, 999.0], [89.028397, 18.0], [89.041, 13.0], [90.026703, 14.0], [95.012703, 23.0], [97.028397, 17.0], [99.007599, 19.0], [101.0233, 567.0], [101.029198, 11.0], [102.026604, 11.0], [111.007599, 18.0], [113.0233, 282.0], [119.033798, 295.0], [125.0233, 36.0], [129.018295, 33.0], [131.033905, 52.0], [143.033905, 109.0], [147.028793, 45.0], [149.044403, 48.0], [157.049606, 16.0], [161.044495, 159.0], [163.039093, 14.0], [175.059998, 11.0], [179.055099, 289.0], [191.018799, 91.0], [193.070908, 76.0], [209.029602, 61.0], [355.123505, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 316.2027 Da; putative annotation: N/A; putative formula: C14H29N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1102M_20210410_10wk_FBG:scan:1986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327555", "EXTRACTSCAN": "6016", "SCANS": "6016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3519000000-da452a726116929d8563"}, "peaks": [[55.9883, 15.0], [59.012699, 36.0], [64.396599, 14.0], [64.582397, 16.0], [70.681099, 16.0], [71.012802, 34.0], [74.651802, 15.0], [75.007599, 43.0], [75.2967, 15.0], [82.4048, 14.0], [82.920303, 15.0], [85.028397, 108.0], [91.180496, 16.0], [95.012703, 49.0], [99.007698, 38.0], [99.581497, 16.0], [101.998398, 15.0], [103.002403, 21.0], [113.023201, 371.0], [115.661499, 12.0], [117.018402, 16.0], [129.018494, 16.0], [154.175797, 15.0], [175.023697, 116.0], [185.930298, 16.0], [189.876907, 15.0], [208.288803, 15.0], [217.016693, 59.0], [217.023193, 59.0], [254.659607, 15.0], [261.945312, 17.0], [284.893188, 15.0], [304.005798, 54.0], [305.02829, 14.0], [315.195801, 999.0], [355.023102, 15.0], [371.844513, 14.0], [469.210693, 16.0], [479.622498, 17.0], [491.227386, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380503-01_C22H24O10_2-(beta-D-Glucopyranosyloxy)benzyl (2E)-3-(3,4-dihydroxyphenyl)acrylate (delta mass: 424.1722 Da; putative annotation: N/A; putative formula: C26H24N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_GC4_01_8214:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327556", "EXTRACTSCAN": "6017", "SCANS": "6017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-0910300000-02f2a0a6cd886c14ff5f"}, "peaks": [[104.829102, 22.0], [119.050499, 13.0], [123.044899, 12.0], [128.5439, 28.0], [133.035797, 49.0], [134.037399, 78.0], [135.044205, 322.0], [137.020798, 15.0], [152.455597, 15.0], [161.025299, 181.0], [162.027298, 27.0], [169.516296, 10.0], [178.026993, 28.0], [178.820602, 13.0], [179.0354, 999.0], [179.075394, 18.0], [179.479202, 14.0], [180.0457, 32.0], [181.042603, 20.0], [191.037598, 14.0], [227.064697, 15.0], [230.985504, 15.0], [241.086502, 17.0], [241.112305, 10.0], [285.075012, 210.0], [312.977997, 19.0], [341.09021, 12.0], [403.056305, 18.0], [423.161987, 24.0], [446.307587, 13.0], [447.131714, 504.0], [448.141113, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 105.0421 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327557", "EXTRACTSCAN": "6018", "SCANS": "6018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-6900000000-d1464a07e59b218d953b"}, "peaks": [[56.708599, 18.0], [59.013199, 149.0], [65.883202, 19.0], [71.013298, 193.0], [72.008499, 63.0], [72.9925, 43.0], [74.024101, 61.0], [74.459602, 17.0], [78.958603, 50.0], [81.287003, 17.0], [83.745499, 16.0], [85.028702, 20.0], [86.588303, 16.0], [88.040001, 130.0], [88.987701, 383.0], [89.024002, 404.0], [91.912804, 23.0], [92.434502, 18.0], [96.914703, 20.0], [96.969299, 76.0], [98.473999, 22.0], [100.328598, 17.0], [101.0242, 170.0], [104.031601, 27.0], [104.035202, 999.0], [104.038803, 29.0], [105.018898, 27.0], [105.038597, 55.0], [107.801498, 20.0], [110.985199, 37.0], [112.865898, 16.0], [113.0243, 133.0], [118.051102, 42.0], [119.035004, 60.0], [130.582108, 19.0], [131.034897, 87.0], [149.045502, 213.0], [150.545593, 18.0], [160.061707, 32.0], [164.029099, 21.0], [164.0383, 24.0], [164.9561, 18.0], [176.303406, 18.0], [179.056305, 25.0], [182.093094, 48.0], [186.865494, 64.0], [190.072205, 22.0], [193.035294, 39.0], [212.104202, 23.0], [266.832886, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 230.1368 Da; putative annotation: N/A; putative formula: C11H23N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327558", "EXTRACTSCAN": "6019", "SCANS": "6019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-2912000000-6f9d36d55981b59e17e3"}, "peaks": [[57.033901, 12.0], [59.010601, 12.0], [59.013302, 186.0], [68.994904, 13.0], [71.013199, 241.0], [73.029198, 79.0], [83.013496, 54.0], [85.028801, 84.0], [87.008301, 11.0], [89.0242, 115.0], [99.0084, 33.0], [101.024399, 237.0], [111.0084, 34.0], [112.985901, 35.0], [113.024696, 96.0], [123.0084, 83.0], [131.035294, 108.0], [138.031601, 246.0], [143.035202, 13.0], [149.044907, 30.0], [153.055801, 132.0], [159.029999, 16.0], [161.046097, 78.0], [166.998505, 59.0], [179.071304, 12.0], [182.020996, 362.0], [197.046906, 999.0], [233.066696, 15.0], [249.133606, 376.0], [359.100006, 80.0], [381.173309, 642.0], [427.086212, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 152.0897 Da; putative annotation: N/A; putative formula: C4H8N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:10398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327559", "EXTRACTSCAN": "6020", "SCANS": "6020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5947000000-ffa86e72abe11405a001"}, "peaks": [[59.0131, 175.0], [71.013199, 149.0], [73.760597, 20.0], [81.761703, 21.0], [83.049599, 245.0], [85.028999, 33.0], [87.5755, 18.0], [89.023903, 274.0], [89.895798, 16.0], [93.034103, 61.0], [93.870499, 18.0], [95.044998, 19.0], [99.622704, 18.0], [101.024002, 169.0], [102.5103, 21.0], [109.029297, 58.0], [112.985397, 55.0], [113.0242, 58.0], [119.034798, 65.0], [120.753998, 17.0], [121.029297, 333.0], [122.0326, 41.0], [125.0243, 58.0], [129.019196, 28.0], [131.034805, 190.0], [134.717896, 19.0], [139.122498, 19.0], [143.154404, 18.0], [147.045105, 50.0], [149.045303, 76.0], [161.045105, 21.0], [163.064499, 18.0], [169.013901, 88.0], [173.0457, 41.0], [179.056198, 43.0], [179.071198, 34.0], [185.694595, 19.0], [191.055801, 99.0], [205.086899, 703.0], [206.090103, 90.0], [245.315308, 18.0], [262.816498, 18.0], [294.617889, 20.0], [298.471008, 21.0], [301.165405, 43.0], [327.123596, 999.0], [328.127014, 228.0], [338.122406, 20.0], [343.213104, 31.0], [389.953705, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 170.3398 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S036:scan:17990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327560", "EXTRACTSCAN": "6021", "SCANS": "6021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0606900000-e3c7d3c2de24d84deef7"}, "peaks": [[103.002502, 53.0], [106.041702, 196.0], [113.024498, 192.0], [121.065498, 83.0], [131.049194, 260.0], [145.062805, 119.0], [147.080505, 195.0], [149.059204, 311.0], [163.075897, 103.0], [175.0233, 160.0], [243.0354, 78.0], [305.077393, 88.0], [311.094696, 56.0], [314.175598, 71.0], [315.158386, 999.0], [316.162292, 270.0], [317.134186, 67.0], [425.189514, 129.0], [443.173889, 71.0], [473.178589, 178.0], [478.171906, 46.0], [479.077515, 46.0], [479.226288, 69.0], [480.236298, 46.0], [481.110687, 287.0], [481.139709, 60.0], [481.212097, 119.0], [481.247711, 110.0], [482.105713, 203.0], [483.108612, 83.0], [483.132507, 51.0], [483.180786, 147.0], [483.217285, 55.0], [483.244598, 69.0], [483.2677, 78.0], [484.173187, 74.0], [484.226898, 65.0], [485.160706, 46.0], [485.189514, 83.0], [485.236786, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 424.128 Da; putative annotation: N/A; putative formula: C23H24N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327561", "EXTRACTSCAN": "6022", "SCANS": "6022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0309000000-5d92207728416123d3ac"}, "peaks": [[79.956802, 12.0], [183.0121, 377.0], [184.020004, 27.0], [197.028, 16.0], [216.009903, 83.0], [311.168488, 11.0], [325.184296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 266.0577 Da; putative annotation: N/A; putative formula: C16H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327562", "EXTRACTSCAN": "6023", "SCANS": "6023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-8934000000-b35bb8517be010efd9b9"}, "peaks": [[58.005402, 15.0], [59.013199, 999.0], [71.013397, 300.0], [72.992599, 21.0], [73.029198, 40.0], [83.013702, 24.0], [85.029297, 87.0], [87.008499, 17.0], [89.0243, 118.0], [92.065399, 13.0], [93.034302, 13.0], [95.014, 19.0], [97.0298, 14.0], [99.008904, 17.0], [101.024498, 151.0], [107.014, 13.0], [109.029503, 13.0], [113.024498, 106.0], [117.035004, 30.0], [119.035004, 52.0], [121.029999, 12.0], [123.081802, 19.0], [133.029999, 18.0], [137.024902, 20.0], [138.068497, 91.0], [139.076904, 32.0], [143.035294, 26.0], [145.029602, 130.0], [151.004105, 38.0], [151.076508, 90.0], [152.084396, 124.0], [153.0923, 357.0], [159.030502, 31.0], [161.025299, 57.0], [161.0457, 247.0], [163.113007, 16.0], [167.071899, 13.0], [178.999603, 19.0], [179.055801, 39.0], [205.123505, 178.0], [223.134094, 262.0], [243.031403, 27.0], [255.030106, 71.0], [271.025208, 139.0], [300.02771, 98.0], [301.035614, 186.0], [307.0849, 12.0], [385.187103, 616.0], [445.079987, 75.0], [445.151215, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine (delta mass: 112.015 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_1_NEG_C18:scan:1539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327563", "EXTRACTSCAN": "6024", "SCANS": "6024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0920000000-b348ff8295228f5dc022"}, "peaks": [[97.887703, 12.0], [109.040001, 15.0], [110.024696, 42.0], [111.0196, 35.0], [115.627602, 11.0], [140.035294, 68.0], [153.030701, 999.0], [161.725494, 15.0], [178.281998, 18.0], [183.041595, 119.0], [183.468307, 12.0], [193.0121, 18.0], [213.729904, 12.0], [243.063293, 328.0], [255.610992, 12.0], [265.034088, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arcyriaflavin A (delta mass: 325.0708 Da; putative annotation: N/A; putative formula: C17H15N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8275:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327564", "EXTRACTSCAN": "6025", "SCANS": "6025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0159000000-106837685fcfab0947ea"}, "peaks": [[91.205498, 21.0], [138.034195, 49.0], [167.035202, 15.0], [178.013199, 53.0], [193.035507, 21.0], [194.045303, 22.0], [206.039001, 17.0], [207.047806, 16.0], [220.024094, 12.0], [221.068207, 89.0], [234.070602, 19.0], [236.054993, 18.0], [247.044205, 42.0], [253.061996, 61.0], [260.048798, 16.0], [262.079102, 73.0], [265.055206, 39.0], [280.084686, 233.0], [306.063812, 62.0], [323.230988, 16.0], [324.072693, 999.0], [325.077515, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 81.8374 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.909000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_B11_blank3:scan:181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327565", "EXTRACTSCAN": "6026", "SCANS": "6026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5950000000-edbee72c632e81061248"}, "peaks": [[55.422901, 40.0], [58.118198, 42.0], [59.013, 130.0], [70.523697, 47.0], [71.013199, 146.0], [80.916199, 306.0], [80.9739, 57.0], [89.024002, 87.0], [101.024101, 94.0], [102.1698, 43.0], [110.522003, 43.0], [111.008102, 57.0], [156.942902, 107.0], [158.952393, 88.0], [170.490799, 52.0], [181.071701, 999.0], [198.459106, 54.0], [205.018005, 148.0], [223.028198, 195.0], [225.025406, 87.0], [243.034897, 117.0], [260.9133, 393.0], [262.922485, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Gly-Leu (delta mass: 44.0272 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:1888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327566", "EXTRACTSCAN": "6027", "SCANS": "6027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-1790000000-590de171828f30784488"}, "peaks": [[58.702702, 22.0], [60.038502, 26.0], [61.738899, 24.0], [61.829201, 22.0], [68.306396, 23.0], [85.039597, 40.0], [85.291603, 23.0], [92.658401, 49.0], [103.942497, 28.0], [113.034302, 231.0], [130.086197, 702.0], [143.1185, 225.0], [200.140503, 401.0], [244.129303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Hydroxy-4'-methoxyacetophenone (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:1413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327567", "EXTRACTSCAN": "6028", "SCANS": "6028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0900000000-6d7cffd032307ded1cfa"}, "peaks": [[108.0215, 34.0], [109.929802, 14.0], [122.037201, 222.0], [123.045197, 20.0], [142.998505, 16.0], [150.022202, 12.0], [150.032104, 999.0], [165.043503, 18.0], [165.055496, 932.0], [194.057907, 37.0], [209.045502, 14.0], [209.082001, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 356.1675 Da; putative annotation: N/A; putative formula: C27H20N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:8169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327568", "EXTRACTSCAN": "6029", "SCANS": "6029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2905000000-bacdb340f7108626e8d4"}, "peaks": [[53.2061, 34.0], [55.249901, 28.0], [55.349201, 30.0], [56.767601, 27.0], [56.936001, 31.0], [57.258801, 28.0], [65.886597, 33.0], [72.992401, 50.0], [75.008301, 60.0], [79.229698, 30.0], [82.017502, 32.0], [83.049797, 115.0], [83.412498, 30.0], [86.639702, 38.0], [89.746902, 30.0], [102.811897, 33.0], [106.685799, 40.0], [121.029503, 92.0], [123.662102, 37.0], [125.024498, 97.0], [125.846397, 36.0], [126.9823, 38.0], [127.055298, 38.0], [132.785599, 38.0], [169.014099, 157.0], [175.097397, 999.0], [176.1008, 95.0], [189.092194, 151.0], [205.087097, 190.0], [300.998901, 42.0], [311.128906, 770.0], [312.132996, 144.0], [393.659088, 39.0], [395.502594, 49.0], [408.653595, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 348.1787 Da; putative annotation: N/A; putative formula: C19H29N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327569", "EXTRACTSCAN": "6030", "SCANS": "6030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3689100000-33f520bc7c0596ea672e"}, "peaks": [[55.751598, 42.0], [59.013302, 71.0], [61.690399, 40.0], [66.265701, 42.0], [75.545601, 44.0], [83.050003, 196.0], [89.0243, 67.0], [93.938499, 54.0], [95.831299, 44.0], [100.368401, 52.0], [101.0242, 95.0], [103.795898, 43.0], [104.600197, 50.0], [109.029701, 83.0], [112.986, 124.0], [121.029602, 248.0], [127.913399, 49.0], [147.045197, 61.0], [157.550293, 43.0], [171.102402, 50.0], [179.070999, 79.0], [185.118607, 65.0], [193.233307, 48.0], [205.086899, 784.0], [206.090195, 128.0], [209.4599, 53.0], [212.636307, 49.0], [217.181, 52.0], [259.996704, 71.0], [272.315399, 49.0], [275.020905, 51.0], [275.804504, 51.0], [327.123596, 999.0], [328.126587, 296.0], [348.389008, 45.0], [357.134491, 53.0], [399.507996, 46.0], [453.925995, 52.0], [476.150513, 51.0], [485.408997, 59.0], [503.166595, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_78RZM_BESC-904-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run474:scan:2693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327570", "EXTRACTSCAN": "6031", "SCANS": "6031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019000000-c7fa7a7e0d243713be05"}, "peaks": [[152.011597, 76.0], [180.042999, 15.0], [202.078796, 51.0], [253.050797, 12.0], [268.074188, 29.0], [283.097687, 27.0], [286.0849, 19.0], [301.108185, 999.0], [301.124512, 12.0], [369.095703, 29.0], [369.134888, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:11305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327571", "EXTRACTSCAN": "6032", "SCANS": "6032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-4930000000-510158d0840426ba732f"}, "peaks": [[50.991901, 18.0], [53.137798, 15.0], [53.202202, 17.0], [54.0406, 16.0], [56.179298, 20.0], [57.592201, 18.0], [83.049896, 518.0], [84.053299, 25.0], [88.286003, 20.0], [93.034302, 32.0], [95.842697, 19.0], [97.457703, 20.0], [112.985802, 141.0], [119.883301, 18.0], [128.455704, 17.0], [132.896301, 18.0], [138.360107, 20.0], [141.352707, 20.0], [142.168701, 19.0], [142.463501, 19.0], [144.231003, 18.0], [164.071701, 89.0], [189.083206, 36.0], [189.091995, 999.0], [189.100906, 35.0], [190.095398, 170.0], [196.412704, 20.0], [244.372406, 20.0], [295.133789, 520.0], [296.137207, 89.0], [330.143402, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citromycetin (delta mass: 71.9889 Da; putative annotation: N/A; putative formula: N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:8817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327572", "EXTRACTSCAN": "6033", "SCANS": "6033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-3095000000-6d2a1607b52d82e74d53"}, "peaks": [[59.014, 34.0], [75.008797, 11.0], [79.957603, 116.0], [80.965401, 180.0], [83.991402, 11.0], [92.050903, 55.0], [96.960403, 555.0], [101.024696, 17.0], [120.045799, 51.0], [126.012001, 12.0], [151.991302, 15.0], [176.957397, 12.0], [202.043594, 15.0], [209.072601, 12.0], [216.992706, 34.0], [236.971298, 18.0], [236.998993, 29.0], [238.994598, 20.0], [245.0495, 999.0], [259.00119, 23.0], [272.948486, 46.0], [273.044495, 236.0], [273.150787, 12.0], [273.186615, 18.0], [289.03949, 967.0], [299.167389, 13.0], [316.994293, 19.0], [317.034485, 45.0], [317.062286, 20.0], [317.140289, 13.0], [317.17691, 30.0], [317.197906, 22.0], [323.035309, 16.0], [343.045807, 15.0], [360.980713, 223.0], [361.009888, 23.0], [361.056, 687.0], [361.132507, 95.0], [361.166199, 148.0], [361.189209, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 318.1842 Da; putative annotation: N/A; putative formula: C20H30O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:4308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327573", "EXTRACTSCAN": "6034", "SCANS": "6034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0159002000-8201e26bb1f3c3188842"}, "peaks": [[128.036301, 29.0], [143.042404, 140.0], [160.007904, 51.0], [210.088394, 57.0], [254.071899, 62.0], [254.089996, 21.0], [272.088501, 368.0], [288.067291, 110.0], [306.077911, 999.0], [624.104126, 130.0], [624.176392, 32.0], [624.218811, 32.0], [624.245178, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 626.314 Da; putative annotation: N/A; putative formula: C26H54N6O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327574", "EXTRACTSCAN": "6035", "SCANS": "6035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9600000000-260696edfc026bcbe2d2"}, "peaks": [[50.445999, 98.0], [59.012901, 999.0], [59.634201, 100.0], [64.708397, 102.0], [65.218803, 99.0], [71.013, 810.0], [71.884804, 101.0], [72.992401, 112.0], [83.0131, 165.0], [85.028801, 267.0], [89.023903, 766.0], [101.024002, 671.0], [105.133003, 119.0], [112.776199, 111.0], [113.024399, 322.0], [119.034203, 256.0], [125.024101, 210.0], [143.034103, 194.0], [161.045395, 204.0], [166.488907, 135.0], [179.055893, 426.0], [221.066605, 260.0], [504.481995, 174.0], [643.315125, 237.0], [697.168213, 135.0], [805.364929, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 544.2921 Da; putative annotation: N/A; putative formula: C30H32N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327575", "EXTRACTSCAN": "6036", "SCANS": "6036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9604033500-899f6a78225d306ed7ef"}, "peaks": [[53.623699, 84.0], [59.014198, 552.0], [71.014297, 393.0], [83.0149, 97.0], [89.024696, 478.0], [101.0252, 424.0], [107.880302, 91.0], [113.025398, 153.0], [119.036201, 209.0], [151.040894, 160.0], [179.057907, 105.0], [231.491501, 89.0], [311.057404, 345.0], [357.133301, 212.0], [395.007904, 217.0], [409.020294, 165.0], [511.072906, 105.0], [561.286682, 300.0], [577.043579, 248.0], [648.702209, 106.0], [655.090088, 197.0], [677.081726, 356.0], [723.344116, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 522.137 Da; putative annotation: N/A; putative formula: C30H26N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098448_n:scan:110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327576", "EXTRACTSCAN": "6037", "SCANS": "6037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-7901000000-6e2e137c198119e7fa53"}, "peaks": [[57.548599, 53.0], [57.974201, 99.0], [59.012402, 432.0], [61.9842, 66.0], [61.9869, 947.0], [71.012299, 443.0], [73.027802, 176.0], [75.650803, 55.0], [78.9571, 101.0], [85.027802, 71.0], [87.007301, 266.0], [89.022903, 818.0], [92.926697, 617.0], [94.627602, 66.0], [94.923599, 433.0], [94.978798, 55.0], [96.920799, 94.0], [96.968399, 141.0], [101.023003, 905.0], [108.900497, 164.0], [110.897797, 165.0], [113.023003, 451.0], [119.033501, 211.0], [119.945801, 464.0], [120.401001, 54.0], [121.942596, 183.0], [124.006203, 98.0], [125.023003, 116.0], [126.903702, 202.0], [131.033707, 119.0], [135.919907, 156.0], [137.916901, 90.0], [143.033005, 282.0], [146.964996, 138.0], [161.044205, 464.0], [165.372894, 64.0], [167.019897, 246.0], [179.055206, 999.0], [203.054504, 87.0], [221.066803, 387.0], [226.780899, 58.0], [270.120087, 57.0], [311.542603, 61.0], [323.097992, 65.0], [341.110596, 230.0], [383.120087, 704.0], [443.143005, 106.0], [453.474609, 61.0], [540.588074, 59.0], [545.172729, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 173.9573 Da; putative annotation: N/A; putative formula: C2H-1N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089739:POOL-_2:scan:6430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327577", "EXTRACTSCAN": "6038", "SCANS": "6038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0409000000-8e03c8d76c4726522ea4"}, "peaks": [[57.6637, 20.0], [65.270699, 17.0], [65.894302, 16.0], [78.132004, 18.0], [90.495598, 17.0], [94.304604, 16.0], [119.049698, 29.0], [170.004303, 22.0], [183.010895, 429.0], [184.020004, 33.0], [197.027603, 31.0], [325.183807, 999.0], [417.092804, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C7:scan:1785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327578", "EXTRACTSCAN": "6039", "SCANS": "6039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-a12a833e89667c860d60"}, "peaks": [[79.957603, 17.0], [89.040398, 46.0], [91.056198, 13.0], [96.961098, 39.0], [106.043602, 15.0], [107.051598, 50.0], [108.023102, 10.0], [117.036102, 27.0], [134.038696, 314.0], [135.0466, 999.0], [179.035995, 415.0], [258.992004, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_21b_NEG:scan:2183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327579", "EXTRACTSCAN": "6040", "SCANS": "6040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1390000000-e53b0f59915694a227d2"}, "peaks": [[57.033501, 29.0], [59.012798, 108.0], [73.028297, 46.0], [78.917702, 48.0], [78.957802, 48.0], [79.956299, 188.0], [80.915497, 33.0], [80.963898, 34.0], [83.049004, 24.0], [87.044098, 30.0], [93.033401, 43.0], [96.959, 22.0], [99.080498, 20.0], [107.048897, 24.0], [125.095901, 30.0], [133.028702, 24.0], [137.022903, 20.0], [137.095993, 29.0], [149.023193, 31.0], [151.112198, 66.0], [167.143402, 29.0], [169.122498, 40.0], [177.054993, 48.0], [177.091507, 51.0], [177.127701, 25.0], [177.921906, 25.0], [181.086105, 32.0], [184.503006, 22.0], [195.102905, 95.0], [195.138397, 261.0], [197.117203, 76.0], [198.9991, 363.0], [209.060104, 41.0], [211.076004, 999.0], [211.099503, 26.0], [211.133408, 105.0], [213.018005, 25.0], [213.057007, 111.0], [213.091507, 794.0], [213.148102, 120.0], [221.048599, 28.0], [235.0354, 23.0], [239.128601, 89.0], [239.165802, 21.0], [256.558502, 25.0], [257.012207, 239.0], [257.049103, 277.0], [257.083496, 143.0], [257.139313, 574.0], [257.176514, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 119.9592 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV1_1:scan:577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327580", "EXTRACTSCAN": "6041", "SCANS": "6041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-6109000000-dfde08c0a37dda0a7337"}, "peaks": [[78.957397, 597.0], [86.086502, 11.0], [92.926697, 20.0], [94.923599, 22.0], [96.968102, 164.0], [134.046707, 28.0], [140.967697, 14.0], [150.978897, 17.0], [158.925003, 78.0], [160.454102, 11.0], [176.934692, 15.0], [198.9189, 65.0], [211.002106, 96.0], [312.94751, 17.0], [346.053802, 999.0], [347.057587, 94.0], [368.008087, 29.0], [386.019897, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 380.1315 Da; putative annotation: N/A; putative formula: C20H30O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327581", "EXTRACTSCAN": "6042", "SCANS": "6042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9410000000-0dc5a4caeb4f1f58c223"}, "peaks": [[55.0186, 10.0], [57.0345, 21.0], [59.013901, 999.0], [59.016602, 14.0], [69.034599, 31.0], [71.014, 456.0], [73.029602, 429.0], [73.033699, 22.0], [83.014, 78.0], [85.029602, 187.0], [85.065903, 59.0], [87.008797, 10.0], [89.024597, 211.0], [91.461899, 22.0], [95.013901, 22.0], [97.029602, 16.0], [101.024498, 294.0], [103.040199, 28.0], [113.024597, 120.0], [113.060799, 12.0], [115.040001, 37.0], [119.035103, 74.0], [127.040398, 16.0], [131.034897, 16.0], [133.050705, 212.0], [139.040298, 69.0], [143.035202, 24.0], [149.045593, 22.0], [151.061493, 156.0], [161.045502, 68.0], [175.061493, 205.0], [179.056396, 34.0], [193.072205, 24.0], [205.072296, 42.0], [217.071899, 34.0], [295.103699, 327.0], [303.226715, 12.0], [313.114899, 175.0], [316.975006, 12.0], [355.124786, 36.0], [415.065613, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 296.2356 Da; putative annotation: N/A; putative formula: C18H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "602.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B11:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327582", "EXTRACTSCAN": "6043", "SCANS": "6043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2935000000-3f66b28ef6f7b28f70fe"}, "peaks": [[58.029598, 73.0], [74.024696, 141.0], [78.959, 28.0], [82.0299, 16.0], [86.024803, 52.0], [86.990997, 12.0], [87.056297, 29.0], [90.001801, 13.0], [97.040604, 16.0], [99.056396, 117.0], [101.072098, 18.0], [102.055901, 17.0], [109.040703, 16.0], [112.040604, 14.0], [123.056297, 12.0], [125.035797, 17.0], [127.0513, 26.0], [128.035294, 337.0], [135.056396, 34.0], [141.067093, 29.0], [143.046204, 447.0], [145.062103, 16.0], [146.046005, 42.0], [152.995804, 30.0], [153.0672, 34.0], [160.007401, 123.0], [166.098602, 23.0], [167.046295, 34.0], [167.082504, 20.0], [177.033997, 53.0], [179.046295, 108.0], [181.0625, 11.0], [185.0569, 17.0], [192.077301, 10.0], [197.056702, 12.0], [210.088394, 96.0], [254.078293, 129.0], [272.088715, 218.0], [288.065796, 86.0], [306.076599, 999.0], [602.314575, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 60.0185 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:1946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327583", "EXTRACTSCAN": "6044", "SCANS": "6044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0100090000-bd79af35c9c761936606"}, "peaks": [[113.024002, 11.0], [161.044296, 21.0], [179.055695, 99.0], [221.065201, 36.0], [281.083191, 14.0], [323.095093, 18.0], [341.107788, 30.0], [503.161713, 999.0], [545.11969, 38.0], [563.185486, 17.0], [563.230774, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 324.1579 Da; putative annotation: N/A; putative formula: C18H28OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_101NEG:scan:4525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327584", "EXTRACTSCAN": "6045", "SCANS": "6045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-4902600000-718558f1dd713d986da0"}, "peaks": [[54.008701, 11.0], [60.0797, 11.0], [71.014198, 34.0], [71.612, 10.0], [75.009102, 29.0], [83.050697, 15.0], [85.030296, 291.0], [87.0093, 36.0], [89.0252, 14.0], [95.011803, 12.0], [95.014702, 136.0], [97.030197, 11.0], [99.009697, 97.0], [103.004303, 29.0], [109.066803, 19.0], [111.009804, 13.0], [111.045998, 21.0], [112.525299, 12.0], [113.025497, 722.0], [115.0047, 22.0], [117.020103, 40.0], [121.030602, 48.0], [129.020294, 38.0], [129.057007, 173.0], [151.077896, 58.0], [154.748306, 10.0], [157.0159, 26.0], [169.088593, 48.0], [175.018799, 14.0], [175.026596, 200.0], [193.088593, 22.0], [235.778793, 11.0], [254.195602, 10.0], [273.115906, 70.0], [305.142792, 229.0], [323.153412, 85.0], [369.122589, 14.0], [383.43631, 11.0], [419.174713, 10.0], [472.423309, 11.0], [481.174896, 58.0], [499.187592, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 198.1624 Da; putative annotation: N/A; putative formula: C12H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327585", "EXTRACTSCAN": "6046", "SCANS": "6046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074u-9102000000-58a0c6d171e0b2cd9352"}, "peaks": [[53.311901, 27.0], [53.327202, 24.0], [53.966, 23.0], [55.018101, 58.0], [57.033699, 151.0], [57.974701, 184.0], [59.010502, 36.0], [59.013, 572.0], [61.987598, 328.0], [66.3638, 24.0], [68.994698, 58.0], [71.013199, 660.0], [72.992401, 368.0], [75.008102, 401.0], [85.028999, 432.0], [87.008301, 194.0], [89.024101, 70.0], [92.084198, 106.0], [95.013199, 62.0], [96.959801, 51.0], [99.009003, 33.0], [110.810501, 29.0], [113.0242, 288.0], [115.004204, 29.0], [133.013702, 36.0], [133.138504, 33.0], [169.160004, 141.0], [175.024506, 70.0], [193.035202, 173.0], [215.164795, 296.0], [216.170898, 34.0], [298.829803, 36.0], [331.176086, 50.0], [391.196503, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 708.3002 Da; putative annotation: N/A; putative formula: C36H52O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327586", "EXTRACTSCAN": "6047", "SCANS": "6047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6913400000-b88a7325be330c71041f"}, "peaks": [[67.042297, 14.0], [71.0131, 187.0], [72.992302, 74.0], [75.008003, 75.0], [78.960403, 13.0], [79.956802, 79.0], [85.028999, 341.0], [87.0084, 36.0], [89.023804, 58.0], [89.572701, 15.0], [92.083397, 110.0], [95.013496, 143.0], [96.959297, 18.0], [99.008301, 93.0], [101.024101, 25.0], [103.003304, 77.0], [113.024498, 999.0], [114.027603, 71.0], [115.003799, 37.0], [117.019402, 27.0], [129.019501, 35.0], [133.014297, 63.0], [133.065598, 27.0], [133.825302, 15.0], [157.013702, 18.0], [160.638199, 15.0], [167.034897, 32.0], [175.024399, 259.0], [193.035095, 33.0], [218.095398, 26.0], [229.017899, 38.0], [233.117996, 35.0], [235.0979, 64.0], [236.103699, 22.0], [250.121704, 59.0], [257.079803, 29.0], [265.144409, 21.0], [309.134308, 90.0], [338.072388, 22.0], [343.085388, 201.0], [344.089111, 37.0], [397.150696, 321.0], [398.154388, 32.0], [433.112305, 27.0], [485.166595, 661.0], [486.172302, 146.0], [507.146515, 26.0], [534.64563, 17.0], [843.52478, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanidinosuccinic acid (delta mass: 155.0198 Da; putative annotation: N/A; putative formula: C10H5NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D3_NEG:scan:4369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327587", "EXTRACTSCAN": "6048", "SCANS": "6048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-3900000000-10930766b1b715100769"}, "peaks": [[53.228401, 62.0], [54.131901, 62.0], [57.008301, 64.0], [62.437599, 66.0], [69.588501, 64.0], [73.543297, 59.0], [87.756897, 69.0], [88.039902, 422.0], [90.308502, 59.0], [91.138901, 57.0], [91.6035, 53.0], [98.601799, 63.0], [114.018898, 141.0], [115.0028, 98.0], [129.775696, 56.0], [132.029495, 997.0], [156.040405, 162.0], [174.043503, 99.0], [174.051102, 999.0], [182.042404, 86.0], [275.10379, 56.0], [314.240692, 68.0], [324.792511, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 295.0924 Da; putative annotation: N/A; putative formula: C12H17N5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:5244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327588", "EXTRACTSCAN": "6049", "SCANS": "6049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9a-7900000000-3dedb01553604aef6807"}, "peaks": [[44.996399, 12.0], [55.0163, 12.0], [59.013199, 292.0], [69.035004, 12.0], [71.013, 563.0], [73.028503, 477.0], [79.018204, 12.0], [81.030899, 68.0], [83.013901, 85.0], [85.027298, 26.0], [87.004601, 35.0], [89.021797, 886.0], [95.010597, 25.0], [97.028, 574.0], [99.044296, 15.0], [101.022003, 999.0], [107.030098, 12.0], [113.021896, 333.0], [115.035896, 121.0], [119.032799, 457.0], [125.021698, 111.0], [131.033707, 66.0], [132.0298, 90.0], [133.047501, 12.0], [143.033798, 278.0], [149.042297, 49.0], [161.042694, 673.0], [179.056793, 482.0], [221.066498, 122.0], [263.076813, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piperolactam B (delta mass: 43.0251 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ga.ve._1-E,1_01_16850:scan:1081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327589", "EXTRACTSCAN": "6050", "SCANS": "6050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0293000000-e3c43e1717e12b9ec4b1"}, "peaks": [[51.900501, 170.0], [58.486801, 135.0], [119.049103, 123.0], [124.707703, 85.0], [134.036697, 147.0], [134.082794, 150.0], [137.4702, 77.0], [164.017807, 162.0], [171.665695, 112.0], [187.054398, 77.0], [193.017303, 143.0], [202.785202, 162.0], [203.240906, 104.0], [204.140793, 116.0], [213.084793, 127.0], [216.936096, 147.0], [217.043304, 96.0], [219.087204, 181.0], [223.074707, 147.0], [223.194199, 104.0], [227.030899, 123.0], [230.343704, 100.0], [236.089493, 154.0], [236.8965, 123.0], [237.037994, 135.0], [242.032806, 127.0], [250.055603, 127.0], [251.1642, 177.0], [254.048996, 96.0], [255.710495, 112.0], [257.073395, 89.0], [262.097595, 120.0], [266.079102, 143.0], [271.153992, 147.0], [273.145599, 131.0], [273.619904, 139.0], [279.074493, 282.0], [291.058807, 501.0], [292.055115, 343.0], [294.084991, 216.0], [295.016998, 123.0], [296.509613, 77.0], [306.097412, 143.0], [307.069885, 999.0], [308.04599, 93.0], [309.649414, 100.0], [316.078705, 81.0], [321.065002, 104.0], [322.083008, 131.0], [323.0737, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 141.0161 Da; putative annotation: N/A; putative formula: C6H8NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327590", "EXTRACTSCAN": "6051", "SCANS": "6051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0095000000-08453ec9d675adc962d4"}, "peaks": [[67.760597, 12.0], [72.993103, 22.0], [73.0298, 17.0], [78.4795, 11.0], [79.241096, 11.0], [80.965202, 21.0], [83.660004, 12.0], [87.009003, 20.0], [106.904404, 12.0], [110.378998, 13.0], [113.024597, 15.0], [123.045403, 14.0], [152.590103, 14.0], [153.136902, 12.0], [193.087006, 21.0], [202.078796, 999.0], [203.082703, 144.0], [237.0168, 13.0], [237.075897, 16.0], [237.113205, 33.0], [255.089096, 20.0], [255.123398, 19.0], [281.102905, 35.0], [288.822388, 11.0], [298.51059, 12.0], [299.077911, 23.0], [299.116913, 55.0], [325.056885, 13.0], [325.092102, 44.0], [343.068115, 137.0], [343.102386, 492.0], [343.145111, 72.0], [343.164612, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 74.0375 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:43_b1t4_wt:scan:1478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327591", "EXTRACTSCAN": "6052", "SCANS": "6052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-516d6532f8d8ac660712"}, "peaks": [[114.055199, 25.0], [117.0336, 33.0], [126.055199, 16.0], [160.076401, 45.0], [161.059998, 72.0], [186.055603, 79.0], [204.066299, 999.0], [234.113205, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 46.0623 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:9160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327592", "EXTRACTSCAN": "6053", "SCANS": "6053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0109000000-b6e69e43e25a0e8c2d9e"}, "peaks": [[106.0392, 27.0], [121.068604, 19.0], [147.047897, 10.0], [147.077805, 21.0], [149.055206, 71.0], [160.840897, 22.0], [162.831802, 22.0], [162.840607, 96.0], [299.230896, 135.0], [301.20401, 375.0], [315.163086, 999.0], [325.201691, 62.0], [343.207794, 48.0], [343.225494, 32.0], [361.221802, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:4 (delta mass: 67.815 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-2_Neg_high:scan:5580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327593", "EXTRACTSCAN": "6054", "SCANS": "6054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0021010090-1ae94911e8160e7a348e"}, "peaks": [[98.393997, 23.0], [152.992798, 22.0], [152.993805, 36.0], [152.994904, 38.0], [152.995895, 26.0], [222.998703, 28.0], [223.000504, 30.0], [241.006104, 57.0], [241.008102, 103.0], [241.010101, 143.0], [241.0121, 121.0], [241.014099, 73.0], [241.016205, 28.0], [283.255005, 24.0], [283.257507, 74.0], [283.260101, 128.0], [283.262695, 168.0], [283.265198, 133.0], [283.267792, 79.0], [283.270294, 28.0], [297.037415, 24.0], [303.224792, 74.0], [303.2276, 139.0], [303.230499, 202.0], [303.233307, 183.0], [303.236115, 113.0], [303.239014, 49.0], [419.245911, 52.0], [419.250488, 87.0], [419.255188, 104.0], [419.259796, 76.0], [419.264404, 43.0], [581.285095, 23.0], [581.292603, 58.0], [581.30011, 97.0], [581.307678, 115.0], [581.315186, 83.0], [581.322693, 46.0], [599.312683, 28.0], [599.320496, 29.0], [885.475586, 23.0], [885.489685, 56.0], [885.503906, 194.0], [885.518005, 501.0], [885.532227, 833.0], [885.546326, 999.0], [885.560486, 727.0], [885.574585, 405.0], [885.588684, 126.0], [885.602905, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 59.9362 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327594", "EXTRACTSCAN": "6055", "SCANS": "6055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-6910000000-85085b43ee42b628e424"}, "peaks": [[59.012402, 999.0], [59.021099, 21.0], [71.012398, 64.0], [74.005402, 139.0], [78.957497, 189.0], [80.963699, 24.0], [86.023003, 18.0], [87.007103, 66.0], [89.022797, 410.0], [96.958298, 21.0], [96.968002, 20.0], [97.028297, 14.0], [101.022903, 39.0], [103.918701, 27.0], [110.022903, 48.0], [112.986397, 19.0], [113.022697, 35.0], [117.017601, 25.0], [119.033302, 245.0], [119.042702, 16.0], [120.010696, 361.0], [120.0205, 19.0], [121.989403, 14.0], [124.0056, 255.0], [124.015999, 13.0], [125.023003, 15.0], [130.996796, 12.0], [136.005402, 12.0], [151.895203, 32.0], [151.982803, 57.0], [152.000305, 24.0], [159.028397, 16.0], [161.043793, 130.0], [167.994904, 41.0], [179.054199, 987.0], [180.058197, 15.0], [183.884903, 47.0], [195.921295, 150.0], [205.027298, 16.0], [207.990402, 27.0], [222.006393, 16.0], [223.026596, 120.0], [223.2397, 13.0], [238.866104, 20.0], [238.988998, 19.0], [239.0354, 252.0], [239.064697, 31.0], [239.104202, 25.0], [239.163498, 12.0], [239.199997, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 630.3246 Da; putative annotation: N/A; putative formula: C44H42N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327595", "EXTRACTSCAN": "6056", "SCANS": "6056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9740000000-f380c63a66e04f72b81f"}, "peaks": [[58.5098, 52.0], [59.012501, 468.0], [62.553299, 58.0], [71.012398, 608.0], [72.991699, 106.0], [73.068398, 56.0], [75.0467, 57.0], [79.3237, 62.0], [85.028099, 122.0], [87.007202, 264.0], [87.0121, 60.0], [89.023003, 999.0], [91.800003, 239.0], [94.624001, 63.0], [99.0075, 75.0], [101.022903, 512.0], [105.3405, 58.0], [113.023102, 397.0], [119.033302, 285.0], [130.643494, 66.0], [135.0439, 286.0], [135.826706, 58.0], [142.004807, 59.0], [143.033997, 185.0], [161.023193, 196.0], [161.044403, 187.0], [163.377396, 61.0], [179.033096, 81.0], [179.055206, 418.0], [220.5215, 61.0], [221.066406, 691.0], [260.190002, 61.0], [277.21701, 746.0], [316.984802, 132.0], [319.00119, 124.0], [475.580902, 60.0], [503.615295, 64.0], [589.807129, 84.0], [670.03363, 104.0], [708.320618, 65.0], [736.992126, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 68.0643 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-3_NEG:scan:4704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327596", "EXTRACTSCAN": "6057", "SCANS": "6057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-151204e5a58b4d438f96"}, "peaks": [[179.108795, 32.0], [191.108704, 48.0], [245.156006, 28.0], [271.135193, 14.0], [289.146301, 17.0], [295.208313, 11.0], [311.201904, 29.0], [313.218689, 153.0], [339.197906, 206.0], [357.208405, 999.0], [407.260315, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Succinic semialdehyde (delta mass: 102.0319 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:STD_MIX2_60stepped_1E5_Top5_1:scan:2678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327597", "EXTRACTSCAN": "6058", "SCANS": "6058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-c5c29baddbb3370ee3dc"}, "peaks": [[57.0336, 25.0], [57.033798, 47.0], [57.034, 69.0], [57.034199, 63.0], [57.034401, 38.0], [57.034599, 16.0], [59.012901, 24.0], [59.0131, 40.0], [59.013401, 49.0], [59.013599, 36.0], [59.013802, 20.0], [69.033897, 14.0], [69.034203, 16.0], [83.013802, 12.0], [97.064796, 20.0], [97.065201, 38.0], [97.065697, 53.0], [97.0662, 46.0], [97.066597, 28.0], [101.021301, 15.0], [101.021797, 21.0], [101.022301, 31.0], [101.022697, 101.0], [101.023201, 345.0], [101.023697, 671.0], [101.0242, 999.0], [101.024696, 933.0], [101.025101, 585.0], [101.025597, 263.0], [101.0261, 74.0], [101.026604, 25.0], [101.0271, 21.0], [101.027603, 12.0], [141.053604, 16.0], [141.054398, 39.0], [141.055206, 65.0], [141.056, 75.0], [141.056793, 53.0], [141.057495, 29.0], [185.043304, 15.0], [185.044495, 26.0], [185.045593, 33.0], [185.046799, 25.0], [185.048004, 14.0], [203.052597, 18.0], [203.054001, 42.0], [203.055405, 68.0], [203.056702, 75.0], [203.058105, 51.0], [203.059494, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 203.0815 Da; putative annotation: N-ACETYL-GLUCOSAMINE; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:4359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327598", "EXTRACTSCAN": "6059", "SCANS": "6059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rj-7953000000-fbc341ae2e69aac643a1"}, "peaks": [[58.839699, 170.0], [59.012402, 603.0], [60.013, 170.0], [61.9832, 207.0], [71.014503, 396.0], [72.9916, 170.0], [74.021797, 170.0], [82.974602, 170.0], [85.028999, 170.0], [87.0075, 207.0], [89.019501, 999.0], [91.0839, 170.0], [100.045898, 170.0], [101.021004, 396.0], [113.028397, 396.0], [115.033302, 170.0], [116.031799, 170.0], [119.042397, 207.0], [125.025299, 207.0], [126.911797, 170.0], [131.042297, 170.0], [133.986603, 170.0], [135.065704, 170.0], [147.078003, 207.0], [149.015396, 170.0], [151.050095, 170.0], [154.051193, 170.0], [161.041504, 207.0], [172.017593, 170.0], [179.055603, 396.0], [182.984695, 170.0], [186.027496, 170.0], [202.027496, 207.0], [208.032196, 170.0], [221.077698, 207.0], [223.123993, 170.0], [243.041306, 170.0], [244.065506, 170.0], [248.968399, 792.0], [275.990601, 170.0], [284.014191, 170.0], [297.153595, 170.0], [300.879089, 170.0], [338.0289, 170.0], [346.920807, 170.0], [363.975098, 170.0], [380.7883, 170.0], [381.973907, 207.0], [382.133209, 207.0], [382.388794, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 166.0632 Da; putative annotation: 3,4,5-Trimethoxyphenol; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:71:scan:3152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327599", "EXTRACTSCAN": "6060", "SCANS": "6060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-7dfac7313f06220af14a"}, "peaks": [[83.014397, 73.0], [107.0149, 24.0], [109.030701, 55.0], [112.987, 26.0], [125.024803, 45.0], [137.024597, 96.0], [151.003098, 161.0], [153.018707, 999.0], [164.010498, 111.0], [165.017593, 16.0], [240.042801, 19.0], [268.037903, 43.0], [283.061493, 51.0], [301.072113, 24.0], [319.082794, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 76.9668 Da; putative annotation: N/A; putative formula: NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_HypertriglyceridemicPlasma:scan:1366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327600", "EXTRACTSCAN": "6061", "SCANS": "6061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9300000000-c44859d6c3ce039dbc28"}, "peaks": [[50.867901, 184.0], [51.860298, 161.0], [53.2015, 167.0], [59.0135, 449.0], [62.642899, 207.0], [71.013802, 382.0], [77.136597, 217.0], [82.897003, 203.0], [85.7145, 207.0], [88.153603, 225.0], [89.0242, 999.0], [89.918404, 203.0], [90.286598, 245.0], [93.969597, 460.0], [101.024696, 299.0], [113.0242, 380.0], [119.035103, 311.0], [123.317101, 218.0], [134.918106, 262.0], [179.056198, 274.0], [250.5625, 305.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 266.1515 Da; putative annotation: N/A; putative formula: C15H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327601", "EXTRACTSCAN": "6062", "SCANS": "6062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-4950000000-dddcf55691fe69944ddb"}, "peaks": [[57.034199, 13.0], [59.010899, 11.0], [59.013599, 112.0], [71.013802, 94.0], [72.992996, 51.0], [73.029198, 11.0], [75.008598, 52.0], [85.029404, 261.0], [87.008499, 25.0], [89.0242, 38.0], [92.061798, 19.0], [95.013802, 89.0], [99.008698, 101.0], [99.045197, 52.0], [101.0243, 20.0], [103.0037, 100.0], [113.024399, 999.0], [115.003502, 14.0], [117.019203, 47.0], [129.019196, 48.0], [131.034897, 25.0], [134.727798, 11.0], [149.908096, 10.0], [157.014297, 19.0], [175.024704, 262.0], [175.039993, 14.0], [193.0354, 178.0], [203.143799, 35.0], [204.454407, 10.0], [221.119095, 131.0], [221.154297, 254.0], [223.578598, 11.0], [247.134705, 15.0], [265.109009, 161.0], [265.144287, 473.0], [265.175201, 13.0], [265.181793, 15.0], [361.221893, 12.0], [441.176392, 28.0], [441.256012, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 516.2726 Da; putative annotation: N/A; putative formula: C24H37N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327602", "EXTRACTSCAN": "6063", "SCANS": "6063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-6900000000-03013137c088d8361359"}, "peaks": [[55.249298, 16.0], [58.004501, 31.0], [59.012501, 377.0], [62.653, 18.0], [71.008698, 25.0], [71.012497, 391.0], [72.991798, 20.0], [73.028297, 15.0], [80.495796, 17.0], [82.803703, 19.0], [85.028198, 30.0], [87.007401, 45.0], [89.023102, 726.0], [95.012497, 35.0], [97.006203, 37.0], [101.023102, 291.0], [107.033203, 18.0], [113.023102, 337.0], [113.030701, 25.0], [119.033798, 318.0], [131.033798, 67.0], [143.034195, 147.0], [149.044601, 37.0], [156.007797, 18.0], [161.0448, 160.0], [179.055206, 999.0], [183.991699, 16.0], [451.248688, 19.0], [469.2612, 197.0], [516.692383, 16.0], [598.643921, 18.0], [649.323486, 73.0], [695.331421, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 42.0096 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E1_NEG:scan:1374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327603", "EXTRACTSCAN": "6064", "SCANS": "6064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-7699f7080e3eef3bca82"}, "peaks": [[52.0597, 92.0], [59.012501, 999.0], [65.888901, 85.0], [71.012497, 576.0], [71.294098, 154.0], [72.991699, 112.0], [75.007202, 128.0], [85.028099, 150.0], [87.007103, 205.0], [87.361702, 106.0], [89.022903, 356.0], [93.515297, 90.0], [94.347504, 97.0], [107.074799, 101.0], [111.007202, 280.0], [143.069901, 258.0], [145.048996, 171.0], [145.224899, 121.0], [158.9496, 175.0], [177.830399, 95.0], [187.060394, 131.0], [205.070999, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 78.9832 Da; putative annotation: N/A; putative formula: H2NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:12283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327604", "EXTRACTSCAN": "6065", "SCANS": "6065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-6930200000-aeda09ec6f60d08477a2"}, "peaks": [[59.014198, 363.0], [61.988602, 182.0], [71.014, 195.0], [72.016998, 174.0], [75.212402, 167.0], [78.0168, 134.0], [89.024399, 349.0], [101.024803, 434.0], [119.035202, 189.0], [161.046204, 999.0], [179.056198, 444.0], [221.067307, 366.0], [248.279907, 148.0], [281.086609, 181.0], [341.108795, 220.0], [420.092194, 572.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run945:scan:2024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327605", "EXTRACTSCAN": "6066", "SCANS": "6066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0700090000-0d85e6b666dc1a70b6de"}, "peaks": [[83.050201, 61.0], [109.029602, 36.0], [111.045197, 66.0], [121.029503, 440.0], [123.045197, 78.0], [137.024506, 120.0], [155.035004, 130.0], [157.050705, 15.0], [173.045593, 18.0], [405.11911, 73.0], [421.114197, 13.0], [527.155029, 999.0], [545.165588, 35.0], [573.161194, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 114.0221 Da; putative annotation: N/A; putative formula: C7H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327606", "EXTRACTSCAN": "6067", "SCANS": "6067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-6790000000-ee6fea5c4384662c3956"}, "peaks": [[52.194199, 26.0], [56.2631, 25.0], [58.399601, 28.0], [58.813999, 25.0], [59.012798, 417.0], [69.033401, 64.0], [71.012802, 445.0], [73.028397, 35.0], [75.007797, 59.0], [82.028603, 35.0], [83.012604, 89.0], [84.044403, 50.0], [85.028603, 87.0], [87.0075, 127.0], [88.0392, 106.0], [89.023399, 844.0], [96.044197, 105.0], [97.028198, 53.0], [98.942802, 29.0], [101.023598, 144.0], [101.030098, 33.0], [108.044502, 255.0], [108.439201, 31.0], [113.023499, 396.0], [115.039101, 241.0], [117.054703, 174.0], [120.171402, 29.0], [125.023399, 65.0], [126.018402, 95.0], [128.033997, 104.0], [129.018402, 59.0], [131.033905, 326.0], [141.150406, 28.0], [143.033905, 284.0], [149.044403, 68.0], [157.050095, 70.0], [161.0448, 388.0], [171.076706, 136.0], [190.074295, 52.0], [203.055099, 37.0], [203.358398, 28.0], [205.0979, 381.0], [231.078094, 176.0], [233.066299, 160.0], [247.052704, 42.0], [247.082397, 999.0], [249.087906, 712.0], [251.077393, 177.0], [293.086487, 951.0], [293.144287, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 528.1701 Da; putative annotation: N/A; putative formula: C31H29O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327607", "EXTRACTSCAN": "6068", "SCANS": "6068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qj-4910000000-51d6654fb07bf50a1902"}, "peaks": [[59.012798, 438.0], [71.012703, 352.0], [73.028503, 215.0], [85.028503, 155.0], [89.023399, 999.0], [97.028603, 99.0], [101.023499, 462.0], [101.714699, 79.0], [113.0233, 790.0], [115.1222, 86.0], [119.033897, 113.0], [122.409401, 75.0], [128.034302, 587.0], [130.084702, 88.0], [131.033997, 983.0], [131.070694, 448.0], [143.033997, 80.0], [149.0448, 616.0], [149.978897, 82.0], [161.045105, 222.0], [191.055801, 119.0], [203.055893, 84.0], [215.356293, 81.0], [222.210098, 112.0], [263.076904, 226.0], [281.087891, 92.0], [395.118011, 125.0], [410.313812, 75.0], [548.210327, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 250.1068 Da; putative annotation: N/A; putative formula: C11H14N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327608", "EXTRACTSCAN": "6069", "SCANS": "6069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5895000000-d6fe9f30b0f47c63d94a"}, "peaks": [[59.012798, 115.0], [61.987301, 51.0], [71.012703, 243.0], [73.028702, 41.0], [74.023598, 74.0], [85.028198, 63.0], [89.023499, 235.0], [101.023499, 102.0], [113.023102, 63.0], [114.826797, 44.0], [115.001999, 56.0], [119.342697, 42.0], [127.050102, 108.0], [128.034607, 202.0], [131.034302, 439.0], [191.082199, 122.0], [209.0923, 105.0], [221.102707, 999.0], [221.1241, 32.0], [237.087997, 50.0], [268.079987, 44.0], [270.145905, 78.0], [350.522308, 44.0], [353.144897, 237.0], [355.162598, 123.0], [381.179108, 94.0], [399.138489, 162.0], [399.189911, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 364.107 Da; putative annotation: N/A; putative formula: C21H20N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:10178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327609", "EXTRACTSCAN": "6070", "SCANS": "6070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5339000000-b871323300c95ffca9b5"}, "peaks": [[51.210602, 38.0], [53.593399, 43.0], [55.091202, 42.0], [57.668301, 41.0], [58.2244, 44.0], [62.2673, 37.0], [64.5811, 38.0], [65.190804, 41.0], [66.3181, 44.0], [67.248299, 45.0], [78.919998, 49.0], [79.969002, 45.0], [83.049797, 209.0], [92.862198, 51.0], [98.4468, 49.0], [100.085701, 55.0], [101.353203, 46.0], [121.029404, 214.0], [125.502403, 51.0], [131.142303, 52.0], [147.045502, 57.0], [175.779297, 54.0], [205.087006, 458.0], [206.090302, 56.0], [327.123505, 999.0], [328.126801, 153.0], [355.173096, 57.0], [362.768188, 53.0], [370.55069, 58.0], [395.216095, 51.0], [499.200592, 59.0], [602.559326, 65.0], [638.192993, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 288.0998 Da; putative annotation: N/A; putative formula: C16H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:1079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327610", "EXTRACTSCAN": "6071", "SCANS": "6071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-8960000000-b3cae5b7e614beaf2595"}, "peaks": [[57.033798, 35.0], [59.0131, 229.0], [68.997597, 10.0], [71.013199, 133.0], [72.9925, 32.0], [73.0289, 21.0], [75.008202, 130.0], [79.956802, 51.0], [85.029099, 559.0], [86.032204, 11.0], [87.0084, 76.0], [89.024002, 62.0], [95.013603, 201.0], [99.008598, 195.0], [103.003502, 80.0], [106.980698, 13.0], [107.013802, 29.0], [109.029404, 49.0], [111.008598, 14.0], [113.024399, 999.0], [114.027901, 27.0], [115.003601, 52.0], [117.019402, 88.0], [123.0084, 19.0], [124.007301, 30.0], [129.019302, 70.0], [135.008606, 14.0], [136.016403, 103.0], [152.011398, 37.0], [157.014404, 17.0], [175.024704, 156.0], [198.059296, 15.0], [245.0728, 68.0], [245.574097, 29.0], [246.080597, 342.0], [246.582199, 80.0], [247.0793, 16.0], [272.069092, 71.0], [273.074402, 12.0], [287.092407, 713.0], [288.095886, 57.0], [401.123291, 17.0], [445.113007, 11.0], [463.124695, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 140.047 Da; putative annotation: N/A; putative formula: C7H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Q:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327611", "EXTRACTSCAN": "6072", "SCANS": "6072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-9800000000-3fe6ba382fec18d309fb"}, "peaks": [[57.033901, 61.0], [59.013199, 345.0], [67.018204, 10.0], [71.013298, 178.0], [72.992599, 47.0], [75.008202, 246.0], [81.607597, 10.0], [83.013199, 18.0], [85.029099, 743.0], [87.0084, 140.0], [89.024101, 90.0], [95.013702, 215.0], [96.9599, 634.0], [98.955597, 19.0], [99.008598, 281.0], [101.024498, 16.0], [103.0037, 55.0], [111.008698, 37.0], [113.024498, 999.0], [114.028, 39.0], [115.003998, 64.0], [116.017601, 50.0], [117.019302, 142.0], [123.008202, 61.0], [124.0075, 37.0], [124.016403, 286.0], [129.019501, 155.0], [137.024796, 17.0], [137.035599, 245.0], [138.056396, 12.0], [139.003601, 10.0], [139.0401, 423.0], [145.013397, 11.0], [153.019501, 19.0], [167.021393, 13.0], [175.024994, 92.0], [183.041702, 45.0], [188.000305, 65.0], [194.049194, 18.0], [195.051102, 33.0], [216.910995, 141.0], [227.997498, 13.0], [273.182709, 14.0], [281.717194, 11.0], [315.072388, 110.0], [315.193298, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xysmalorin (delta mass: 696.3286 Da; putative annotation: N/A; putative formula: C39H40N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1391.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_GA2_01_8303:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327612", "EXTRACTSCAN": "6073", "SCANS": "6073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0630009000-a9b73995d8c31f80310e"}, "peaks": [[83.019798, 11.0], [85.0289, 28.0], [89.024696, 67.0], [99.006302, 14.0], [101.025101, 109.0], [112.983902, 13.0], [113.022903, 95.0], [119.033997, 76.0], [125.019897, 10.0], [129.020706, 13.0], [131.032196, 47.0], [143.035004, 53.0], [149.044998, 25.0], [161.0439, 205.0], [179.054794, 288.0], [180.059692, 12.0], [221.065506, 321.0], [222.085205, 12.0], [223.072205, 26.0], [263.076385, 161.0], [338.199188, 12.0], [341.108093, 17.0], [353.206207, 16.0], [371.225311, 15.0], [372.224304, 12.0], [533.258972, 32.0], [695.331299, 999.0], [696.329224, 232.0], [697.338196, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Glucopyranosyl 2-O-(2-methylbutanoyl)-.alpha.-D-glucopyranoside (delta mass: 1278.5168 Da; putative annotation: N/A; putative formula: C65H82N8O13S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1703.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8201:scan:288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327613", "EXTRACTSCAN": "6074", "SCANS": "6074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0408900010-881881dc9c7bf74af6fd"}, "peaks": [[87.010101, 70.0], [89.022598, 10.0], [101.0242, 96.0], [101.060898, 298.0], [102.061401, 16.0], [113.0252, 31.0], [119.036102, 30.0], [125.026001, 12.0], [143.034897, 50.0], [161.045395, 35.0], [179.052307, 22.0], [249.063202, 11.0], [323.099396, 934.0], [324.102692, 105.0], [341.107208, 19.0], [342.114288, 13.0], [425.166901, 999.0], [426.170013, 146.0], [427.173615, 20.0], [851.338013, 138.0], [852.351624, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 37.9739 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1G:scan:484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327614", "EXTRACTSCAN": "6075", "SCANS": "6075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-a1664b66f106a4f0dd2a"}, "peaks": [[92.049896, 13.0], [107.037399, 56.0], [108.045197, 124.0], [110.060699, 12.0], [120.045097, 11.0], [121.052902, 77.0], [122.060799, 382.0], [135.032303, 29.0], [138.055695, 131.0], [148.039902, 11.0], [150.055695, 706.0], [166.050705, 203.0], [168.066299, 999.0], [168.074799, 11.0], [168.078903, 16.0], [170.070801, 19.0], [173.456802, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 60.0556 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:3671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327615", "EXTRACTSCAN": "6076", "SCANS": "6076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-8df5d0fac0ae4735f8a0"}, "peaks": [[108.0205, 10.0], [108.0215, 15.0], [108.022598, 13.0], [136.013901, 18.0], [136.015503, 30.0], [136.016998, 33.0], [136.018494, 23.0], [136.020004, 12.0], [137.015305, 13.0], [137.016907, 16.0], [137.018402, 45.0], [137.019897, 163.0], [137.021393, 467.0], [137.022903, 792.0], [137.024506, 999.0], [137.026001, 757.0], [137.027496, 436.0], [137.029007, 141.0], [137.030502, 39.0], [137.032104, 14.0], [137.0336, 11.0], [197.037094, 16.0], [197.039703, 49.0], [197.042404, 91.0], [197.044998, 130.0], [197.047607, 115.0], [197.050201, 69.0], [197.052902, 28.0], [197.060699, 11.0], [197.0634, 28.0], [197.065994, 48.0], [197.068604, 55.0], [197.071198, 41.0], [197.073898, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Amino-1-(2-amino-3-hydroxyphenyl)propan-1-one (delta mass: 170.0586 Da; putative annotation: N/A; putative formula: C9H14O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep2:scan:2412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327616", "EXTRACTSCAN": "6077", "SCANS": "6077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-0f1ff42bb21dd6afa842"}, "peaks": [[61.988201, 49.0], [72.665497, 11.0], [73.029404, 12.0], [136.077194, 14.0], [161.072296, 102.0], [162.056198, 36.0], [176.997101, 11.0], [178.992996, 23.0], [179.082901, 999.0], [180.086502, 40.0], [194.988098, 11.0], [197.003799, 15.0], [198.999496, 12.0], [204.991592, 25.0], [205.009003, 20.0], [216.9897, 48.0], [224.996506, 27.0], [225.018997, 18.0], [236.996994, 14.0], [240.990295, 18.0], [244.983994, 75.0], [245.004898, 16.0], [247.000595, 11.0], [260.979889, 11.0], [264.988708, 54.0], [268.982605, 27.0], [284.992188, 15.0], [288.993713, 22.0], [308.981689, 11.0], [328.991486, 10.0], [348.990692, 71.0], [349.129211, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 238.229 Da; putative annotation: N/A; putative formula: C16H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327617", "EXTRACTSCAN": "6078", "SCANS": "6078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-6592000000-03417d104ea5204e8cd3"}, "peaks": [[71.014, 283.0], [72.9935, 19.0], [73.029701, 72.0], [83.014297, 74.0], [85.030098, 37.0], [87.0093, 325.0], [89.024902, 245.0], [95.014603, 27.0], [97.030899, 57.0], [99.009399, 18.0], [101.025299, 295.0], [113.025703, 228.0], [115.153702, 14.0], [119.035896, 74.0], [124.645302, 13.0], [143.034698, 92.0], [161.044601, 129.0], [179.054398, 67.0], [255.233398, 999.0], [267.234589, 30.0], [269.248901, 437.0], [269.275208, 29.0], [279.2341, 23.0], [297.244995, 60.0], [323.099091, 89.0], [341.109406, 296.0], [456.676514, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 750.5312 Da; putative annotation: N/A; putative formula: C42H75N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.587000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:26915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327618", "EXTRACTSCAN": "6079", "SCANS": "6079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9710000001-0fdba3f4c669b4424b7a"}, "peaks": [[59.014, 999.0], [61.400299, 72.0], [67.815598, 61.0], [71.014, 543.0], [74.893898, 79.0], [88.575897, 66.0], [89.024597, 575.0], [89.241302, 67.0], [101.024696, 503.0], [103.846703, 79.0], [113.024803, 280.0], [116.972702, 75.0], [119.0354, 445.0], [127.001999, 204.0], [135.472305, 72.0], [137.361603, 84.0], [141.017502, 255.0], [143.035004, 60.0], [179.057098, 110.0], [233.304794, 63.0], [253.218307, 82.0], [266.411011, 66.0], [281.250214, 135.0], [294.683502, 67.0], [309.960114, 63.0], [474.078003, 69.0], [491.316315, 77.0], [633.773193, 87.0], [749.524719, 207.0], [929.58429, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 272.1045 Da; putative annotation: N/A; putative formula: C16H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_G:scan:983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327619", "EXTRACTSCAN": "6080", "SCANS": "6080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-7940000000-2c3002693da6519fcc77"}, "peaks": [[57.033798, 46.0], [58.005402, 11.0], [58.670101, 12.0], [59.013302, 252.0], [71.013397, 117.0], [72.992699, 55.0], [73.029099, 21.0], [75.0084, 139.0], [79.957001, 25.0], [80.964798, 13.0], [85.029297, 581.0], [87.008499, 53.0], [89.024002, 47.0], [95.013802, 201.0], [99.008797, 194.0], [103.003998, 97.0], [106.561203, 10.0], [111.008499, 16.0], [113.024597, 999.0], [114.027702, 17.0], [115.003403, 41.0], [116.2631, 13.0], [117.019798, 104.0], [119.050301, 26.0], [121.066101, 70.0], [124.007599, 12.0], [129.019394, 61.0], [137.024704, 100.0], [146.961304, 14.0], [151.040298, 114.0], [157.014404, 18.0], [174.9561, 167.0], [175.024704, 158.0], [201.022903, 575.0], [211.133606, 44.0], [228.458801, 14.0], [229.018005, 17.0], [242.944, 17.0], [256.075897, 58.0], [271.062286, 53.0], [271.097687, 203.0], [275.321411, 12.0], [298.014709, 13.0], [305.617798, 13.0], [310.165588, 12.0], [321.156799, 14.0], [323.058289, 22.0], [446.185486, 24.0], [447.129791, 85.0], [447.18869, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 127.0636 Da; putative annotation: N/A; putative formula: C6H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:1:scan:909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327620", "EXTRACTSCAN": "6081", "SCANS": "6081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0790000000-f2be03cff08b83b56eb7"}, "peaks": [[51.389301, 32.0], [70.160103, 34.0], [71.721603, 38.0], [119.547401, 37.0], [126.055199, 204.0], [127.549797, 41.0], [143.065506, 38.0], [153.503799, 35.0], [157.076797, 125.0], [183.091995, 67.0], [185.107498, 324.0], [187.544098, 34.0], [229.098099, 999.0], [268.243896, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 643.6238 Da; putative annotation: N/A; putative formula: C39H77N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327621", "EXTRACTSCAN": "6082", "SCANS": "6082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8900001060-6a657fefbb1cd717a83b"}, "peaks": [[59.012699, 374.0], [71.012703, 252.0], [73.028397, 14.0], [83.012802, 10.0], [85.028603, 18.0], [87.007896, 31.0], [89.023499, 598.0], [95.012901, 13.0], [101.023598, 421.0], [113.023697, 201.0], [119.034302, 263.0], [125.023804, 11.0], [131.034393, 44.0], [143.034607, 109.0], [149.045197, 36.0], [161.045303, 157.0], [179.055893, 230.0], [379.357605, 44.0], [460.327789, 12.0], [642.618713, 10.0], [660.631104, 162.0], [748.578186, 19.0], [822.684875, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 617.6071 Da; putative annotation: N/A; putative formula: C40H79N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.663000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327622", "EXTRACTSCAN": "6083", "SCANS": "6083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8900001600-3ff267f0231aec515303"}, "peaks": [[59.012699, 374.0], [71.012703, 265.0], [73.028397, 14.0], [83.012703, 12.0], [85.028503, 16.0], [87.007698, 35.0], [89.023399, 583.0], [95.012901, 14.0], [101.023499, 394.0], [113.023697, 197.0], [119.034302, 265.0], [131.0345, 51.0], [143.034607, 111.0], [149.045197, 35.0], [161.045303, 162.0], [179.055893, 248.0], [353.341614, 39.0], [460.322998, 10.0], [634.615479, 167.0], [796.669128, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 133.9624 Da; putative annotation: N/A; putative formula: C2H2N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.965000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:5069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327623", "EXTRACTSCAN": "6084", "SCANS": "6084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3190000000-7edd0aa37e4208b3d626"}, "peaks": [[59.012299, 25.0], [74.023102, 15.0], [78.9524, 10.0], [78.957497, 185.0], [79.955803, 87.0], [80.9636, 126.0], [96.967903, 56.0], [110.974098, 97.0], [125.999802, 11.0], [132.043701, 25.0], [134.045395, 28.0], [154.886993, 44.0], [160.037994, 25.0], [204.028397, 69.0], [210.999802, 74.0], [212.000397, 999.0], [213.004303, 25.0], [220.864304, 11.0], [226.010696, 31.0], [263.991913, 11.0], [264.090698, 13.0], [285.923889, 17.0], [303.898712, 13.0], [345.969696, 31.0], [346.052612, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 162.0373 Da; putative annotation: N/A; putative formula: C5H11N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048151TP24_2Philic_P3A8_01_14233:scan:3561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327624", "EXTRACTSCAN": "6085", "SCANS": "6085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9352600000-cd91b72f268c21c2f411"}, "peaks": [[31.3515, 34.0], [44.997898, 46.0], [59.013302, 26.0], [62.172798, 39.0], [79.956596, 61.0], [87.008102, 73.0], [96.960297, 999.0], [98.956398, 62.0], [101.023697, 53.0], [119.016899, 90.0], [138.970001, 68.0], [144.115494, 23.0], [150.972198, 28.0], [151.052399, 38.0], [156.221893, 30.0], [164.985901, 25.0], [182.075195, 25.0], [187.119293, 28.0], [187.9245, 25.0], [188.931503, 40.0], [232.032593, 28.0], [241.003296, 435.0], [242.005096, 28.0], [252.967194, 24.0], [259.012512, 158.0], [261.009094, 41.0], [274.316986, 26.0], [274.906586, 40.0], [283.09491, 38.0], [301.191711, 26.0], [313.171387, 24.0], [330.939514, 44.0], [331.943787, 23.0], [332.867004, 28.0], [333.136597, 26.0], [335.092194, 25.0], [337.104095, 28.0], [347.130096, 31.0], [360.160492, 29.0], [372.952515, 31.0], [377.184204, 38.0], [378.079407, 25.0], [383.318787, 23.0], [402.218201, 31.0], [402.966614, 28.0], [403.205902, 36.0], [404.979614, 65.0], [405.967499, 29.0], [420.224609, 39.0], [421.066589, 757.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 42.0113 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327625", "EXTRACTSCAN": "6086", "SCANS": "6086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9303000000-d7d61f76f43351425523"}, "peaks": [[57.0331, 36.0], [59.012501, 999.0], [61.987, 65.0], [71.012497, 571.0], [71.016197, 42.0], [72.991501, 43.0], [73.028099, 257.0], [78.957603, 160.0], [83.012398, 149.0], [85.028198, 162.0], [87.007401, 336.0], [89.023102, 461.0], [92.926903, 40.0], [95.012604, 67.0], [96.044296, 110.0], [96.9589, 585.0], [98.954399, 38.0], [99.007698, 45.0], [101.023201, 440.0], [111.007698, 54.0], [113.023201, 388.0], [119.033798, 181.0], [129.018204, 34.0], [131.033997, 48.0], [142.013794, 34.0], [143.034103, 111.0], [149.044601, 39.0], [161.044296, 135.0], [179.055298, 124.0], [180.911606, 68.0], [196.943604, 38.0], [210.904297, 34.0], [228.870499, 102.0], [246.883499, 114.0], [254.906494, 34.0], [262.054688, 51.0], [288.881714, 98.0], [302.898895, 59.0], [310.863586, 156.0], [314.874207, 150.0], [316.828491, 52.0], [316.875214, 65.0], [323.100006, 165.0], [341.109497, 435.0], [342.111908, 83.0], [364.787201, 71.0], [364.831085, 37.0], [370.870514, 51.0], [382.852997, 105.0], [383.122406, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU091851 tert-Butyl 4-hydroxybenzoate (delta mass: 120.0214 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H3_128:scan:2618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327626", "EXTRACTSCAN": "6087", "SCANS": "6087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-086ca4b6dbc99098bf36"}, "peaks": [[92.0261, 34.0], [93.034203, 73.0], [95.013603, 28.0], [108.021797, 31.0], [130.087402, 45.0], [131.090607, 30.0], [136.016495, 61.0], [137.0242, 55.0], [193.086899, 999.0], [313.258698, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00585 Quercitrin (delta mass: 492.0903 Da; putative annotation: N/A; putative formula: C22H20O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:9606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327627", "EXTRACTSCAN": "6088", "SCANS": "6088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2319300100-d23b9db978b9fa51db69"}, "peaks": [[50.131302, 38.0], [55.625, 47.0], [59.152802, 42.0], [59.154301, 47.0], [61.836399, 46.0], [64.387802, 52.0], [71.3853, 44.0], [76.249298, 48.0], [79.439201, 53.0], [85.288696, 44.0], [86.368301, 43.0], [87.244202, 46.0], [91.616997, 48.0], [91.709999, 52.0], [100.257896, 59.0], [105.144997, 50.0], [113.817299, 46.0], [116.392899, 45.0], [124.457001, 51.0], [140.941101, 54.0], [151.003693, 98.0], [169.014099, 217.0], [178.998596, 86.0], [195.594101, 58.0], [199.775894, 60.0], [213.126801, 55.0], [219.461395, 53.0], [222.411606, 60.0], [225.931793, 61.0], [258.260712, 50.0], [300.027313, 999.0], [301.034698, 810.0], [302.0383, 73.0], [328.126404, 71.0], [437.310486, 59.0], [447.093414, 277.0], [450.965607, 55.0], [474.615112, 54.0], [491.082001, 176.0], [492.719513, 61.0], [557.401917, 55.0], [709.64978, 62.0], [771.021484, 65.0], [781.060974, 63.0], [796.229187, 58.0], [801.198486, 61.0], [933.44928, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 175.0475 Da; putative annotation: N/A; putative formula: C6H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:2175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327628", "EXTRACTSCAN": "6089", "SCANS": "6089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2290000000-ccd501d9c39be1f46d3a"}, "peaks": [[78.713402, 15.0], [78.959099, 96.0], [96.969002, 285.0], [114.0131, 42.0], [128.036896, 24.0], [138.977997, 112.0], [174.040604, 222.0], [210.999893, 383.0], [229.012299, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 390.4294 Da; putative annotation: N/A; putative formula: C27H54N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.538000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:10968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327629", "EXTRACTSCAN": "6090", "SCANS": "6090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4889000000-b9699fc528ef1139b1bc"}, "peaks": [[56.417702, 42.0], [58.953701, 38.0], [59.012901, 52.0], [66.078102, 46.0], [71.012901, 189.0], [72.362602, 43.0], [89.023399, 498.0], [90.026703, 117.0], [92.2201, 255.0], [96.719803, 45.0], [101.023598, 209.0], [113.024002, 132.0], [115.072899, 45.0], [119.034302, 284.0], [120.037498, 77.0], [129.016998, 45.0], [139.326996, 57.0], [140.0103, 93.0], [143.033798, 133.0], [160.331696, 50.0], [161.044495, 129.0], [179.054993, 797.0], [180.058701, 162.0], [181.059296, 165.0], [196.036194, 53.0], [253.216003, 377.0], [254.219406, 224.0], [255.231003, 632.0], [256.234711, 448.0], [269.246002, 70.0], [284.404999, 57.0], [295.262299, 196.0], [296.2659, 157.0], [297.2771, 136.0], [298.282715, 75.0], [341.106812, 999.0], [342.109985, 580.0], [343.110809, 911.0], [474.53421, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 190.0628 Da; putative annotation: N/A; putative formula: C11H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:8201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327630", "EXTRACTSCAN": "6091", "SCANS": "6091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-bae219a1ff5bb4e8e069"}, "peaks": [[57.033798, 129.0], [81.034103, 79.0], [85.0289, 15.0], [93.034302, 16.0], [107.050003, 65.0], [109.029503, 27.0], [121.029503, 20.0], [123.044998, 101.0], [133.029404, 17.0], [135.044998, 38.0], [147.044998, 11.0], [151.034698, 16.0], [151.039795, 999.0], [152.043198, 115.0], [163.039902, 18.0], [163.069107, 12.0], [163.076294, 428.0], [163.083405, 12.0], [164.079803, 54.0], [181.050903, 11.0], [193.087006, 10.0], [285.00351, 39.0], [328.992889, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 290.3101 Da; putative annotation: N/A; putative formula: C20H38N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327631", "EXTRACTSCAN": "6092", "SCANS": "6092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-5590000000-52df3dd80449b3f99a80"}, "peaks": [[71.012604, 42.0], [72.991798, 12.0], [83.012604, 14.0], [84.007896, 32.0], [84.020401, 21.0], [85.028297, 682.0], [86.031601, 35.0], [87.007401, 13.0], [89.023201, 25.0], [99.924698, 16.0], [101.0233, 36.0], [103.002602, 20.0], [103.038803, 12.0], [111.0075, 19.0], [113.0233, 19.0], [115.919701, 11.0], [116.927597, 11.0], [127.000198, 17.0], [129.018295, 91.0], [133.013199, 51.0], [147.029007, 96.0], [161.045197, 15.0], [175.039597, 10.0], [187.076401, 17.0], [191.019104, 318.0], [192.022598, 21.0], [193.050003, 16.0], [205.0354, 13.0], [209.029907, 999.0], [210.033203, 73.0], [211.035004, 17.0], [231.1026, 43.0], [243.968201, 32.0], [253.050903, 54.0], [263.129791, 15.0], [269.04599, 84.0], [270.048401, 14.0], [307.176514, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 156.0034 Da; putative annotation: N/A; putative formula: C6H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_ESTDmix_ESTDmix-1ugmL_1_Rg80to1200-CE102040-root-S1_Run1054:scan:238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327632", "EXTRACTSCAN": "6093", "SCANS": "6093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0912000000-04ff4e71bc6e8636ee3d"}, "peaks": [[85.029404, 37.0], [87.008698, 72.0], [111.008797, 340.0], [129.019302, 28.0], [133.014297, 59.0], [173.009094, 31.0], [173.502594, 16.0], [191.019699, 999.0], [191.0354, 18.0], [202.078796, 173.0], [202.095795, 42.0], [202.100601, 24.0], [202.107193, 12.0], [213.001694, 18.0], [242.9991, 11.0], [329.013, 11.0], [347.023285, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotriose - 40.0 eV (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:7604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327633", "EXTRACTSCAN": "6094", "SCANS": "6094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-9811000000-1096e9620aa1e60942a7"}, "peaks": [[55.676399, 38.0], [58.005699, 47.0], [59.013599, 708.0], [69.0345, 53.0], [71.013702, 769.0], [72.993401, 35.0], [73.029404, 303.0], [77.473801, 34.0], [79.213303, 29.0], [83.013603, 160.0], [85.029404, 161.0], [87.008598, 59.0], [89.024399, 255.0], [89.253899, 29.0], [95.013603, 65.0], [97.029404, 353.0], [99.008499, 53.0], [101.0242, 712.0], [113.024399, 174.0], [115.039597, 83.0], [119.0345, 124.0], [125.0243, 45.0], [143.022705, 30.0], [143.034302, 163.0], [161.045197, 999.0], [179.055695, 475.0], [209.968307, 34.0], [217.417496, 90.0], [220.539795, 34.0], [221.066406, 251.0], [263.076508, 108.0], [281.085999, 64.0], [304.911896, 34.0], [383.119598, 374.0], [503.166687, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301316_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_2_Neg:scan:255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327634", "EXTRACTSCAN": "6095", "SCANS": "6095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-3930000000-dc64b7036c081369cacf"}, "peaks": [[59.012901, 69.0], [68.997299, 61.0], [71.012901, 58.0], [78.958, 80.0], [80.964302, 538.0], [81.0336, 209.0], [85.028603, 71.0], [90.985001, 90.0], [95.013, 164.0], [95.0494, 127.0], [96.959198, 293.0], [97.028603, 115.0], [99.007797, 97.0], [107.0494, 72.0], [108.020798, 143.0], [109.028999, 116.0], [111.007896, 327.0], [111.044403, 63.0], [113.023399, 63.0], [121.0289, 84.0], [123.008102, 142.0], [123.044403, 999.0], [123.055, 84.0], [123.080498, 126.0], [125.023598, 214.0], [125.060699, 62.0], [127.003304, 168.0], [137.023804, 66.0], [139.039703, 116.0], [149.023895, 169.0], [149.060104, 106.0], [151.003403, 147.0], [152.010895, 247.0], [152.982605, 153.0], [165.019302, 87.0], [167.000198, 60.0], [167.034195, 517.0], [167.070801, 93.0], [167.084198, 125.0], [167.1073, 72.0], [178.999298, 57.0], [182.993393, 229.0], [193.013397, 297.0], [196.001205, 144.0], [210.914001, 114.0], [210.991196, 596.0], [211.025406, 997.0], [211.061798, 161.0], [211.072998, 115.0], [211.098007, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 313.925 Da; putative annotation: N/A; putative formula: C7H10O4P4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:5766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327635", "EXTRACTSCAN": "6096", "SCANS": "6096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-3926100000-bf5ba9871e26b6e4d79b"}, "peaks": [[52.5784, 13.0], [57.033001, 12.0], [59.012402, 84.0], [71.012299, 23.0], [75.007301, 38.0], [85.027901, 158.0], [95.012199, 75.0], [99.007202, 64.0], [100.002197, 13.0], [101.117897, 11.0], [103.0019, 56.0], [110.939301, 59.0], [112.936203, 101.0], [113.022697, 771.0], [115.002296, 13.0], [117.017403, 31.0], [124.809196, 11.0], [129.017502, 21.0], [157.013199, 14.0], [175.022903, 283.0], [220.167297, 13.0], [286.9711, 146.0], [288.967987, 280.0], [322.9487, 34.0], [324.944885, 999.0], [325.947205, 16.0], [346.924408, 11.0], [381.103912, 12.0], [406.946411, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,8-Dihydroxy-6-methoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 206.0584 Da; putative annotation: N/A; putative formula: C4H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:7863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327636", "EXTRACTSCAN": "6097", "SCANS": "6097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000000-3fbe729a4958c83176f4"}, "peaks": [[173.531403, 10.0], [173.551193, 14.0], [206.9935, 16.0], [208.000504, 20.0], [222.016495, 15.0], [223.024002, 37.0], [367.066711, 25.0], [370.053314, 19.0], [385.077209, 999.0], [386.080292, 64.0], [399.09259, 61.0], [576.111877, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 56.0262 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_D10:scan:139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327637", "EXTRACTSCAN": "6098", "SCANS": "6098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053s-9510000000-cc621ba87e482cb23e33"}, "peaks": [[51.6376, 61.0], [55.423302, 64.0], [59.013199, 662.0], [71.013298, 94.0], [72.992401, 99.0], [74.405403, 56.0], [83.049896, 999.0], [83.059898, 59.0], [85.028702, 78.0], [99.0457, 75.0], [101.060699, 118.0], [103.004097, 92.0], [105.427902, 61.0], [113.060898, 130.0], [128.517899, 63.0], [129.019806, 70.0], [139.076508, 71.0], [145.050797, 668.0], [152.710297, 64.0], [219.087601, 105.0], [219.175995, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid (delta mass: 388.2094 Da; putative annotation: N/A; putative formula: C19H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_GA11_01_3302:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327638", "EXTRACTSCAN": "6099", "SCANS": "6099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-14da54ed7542d9f1c79f"}, "peaks": [[89.026802, 42.0], [135.046906, 139.0], [149.045105, 999.0], [161.024399, 23.0], [179.038895, 78.0], [311.077087, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z,12Z)-6,8-Dihydroxyoctadeca-9,12-dienoic acid (delta mass: 46.0031 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_BA2_01_3244:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327639", "EXTRACTSCAN": "6100", "SCANS": "6100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0519000000-0442c4f59ca4d6e0c2fa"}, "peaks": [[129.059601, 234.0], [155.069, 158.0], [163.151199, 250.0], [275.193207, 47.0], [293.216797, 96.0], [311.223114, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylleucylalanylserine (delta mass: 331.1704 Da; putative annotation: N/A; putative formula: C19H26NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_GC11_01_3038:scan:179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327640", "EXTRACTSCAN": "6101", "SCANS": "6101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0129000000-5e139db6cc7bd343de0d"}, "peaks": [[77.903702, 17.0], [88.043404, 35.0], [138.087402, 28.0], [145.060806, 37.0], [152.069901, 87.0], [152.9422, 11.0], [154.092194, 46.0], [157.054993, 30.0], [172.097305, 42.0], [173.098099, 31.0], [185.132401, 22.0], [190.895401, 13.0], [211.109497, 76.0], [214.158005, 155.0], [223.092407, 30.0], [246.989105, 16.0], [256.164795, 52.0], [268.174011, 26.0], [296.149902, 47.0], [297.738586, 12.0], [299.793396, 33.0], [299.890991, 28.0], [300.155701, 999.0], [312.156708, 30.0], [330.166901, 940.0], [333.514587, 14.0], [499.194489, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Madurastatin B2 (delta mass: 225.0597 Da; putative annotation: N/A; putative formula: C5H11N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_BC6_01_3260:scan:172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327641", "EXTRACTSCAN": "6102", "SCANS": "6102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0980000000-5d14d2b49e949508974f"}, "peaks": [[128.6129, 15.0], [136.034805, 17.0], [137.023895, 59.0], [150.054596, 111.0], [162.055099, 512.0], [163.062897, 34.0], [170.111496, 13.0], [176.035904, 48.0], [180.063095, 42.0], [194.044205, 267.0], [206.043396, 23.0], [224.057602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3-Benzenediol, 4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- (delta mass: 314.2192 Da; putative annotation: N/A; putative formula: C18H35PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.437000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C8_BC8_01_3262:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327642", "EXTRACTSCAN": "6103", "SCANS": "6103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0109000000-80fac7dae633ae9744e4"}, "peaks": [[148.061493, 10.0], [179.106903, 121.0], [245.154007, 112.0], [311.205688, 99.0], [313.217987, 999.0], [314.226196, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380369-01!(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(3-hydroxy-4-methoxy-2,5-diphenylphenoxy)oxane-2-carboxylic acid (delta mass: 390.1953 Da; putative annotation: N/A; putative formula: C17H26N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3063:scan:281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327643", "EXTRACTSCAN": "6104", "SCANS": "6104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0489200000-aa47c69a93fa53a287bc"}, "peaks": [[85.028603, 22.0], [87.011101, 19.0], [95.012703, 24.0], [97.064102, 11.0], [101.026199, 11.0], [113.023697, 191.0], [115.0093, 11.0], [117.016098, 34.0], [133.0681, 15.0], [141.091797, 16.0], [143.423401, 11.0], [148.035599, 10.0], [157.012695, 10.0], [157.063004, 12.0], [161.096802, 44.0], [171.083893, 10.0], [173.095795, 94.0], [175.022293, 157.0], [185.095901, 33.0], [217.081802, 11.0], [247.093903, 46.0], [248.082504, 40.0], [255.140198, 11.0], [275.070007, 25.0], [276.078186, 746.0], [277.083496, 13.0], [291.101807, 243.0], [327.18689, 37.0], [345.201111, 27.0], [359.185608, 38.0], [371.175812, 20.0], [389.196899, 999.0], [390.198212, 116.0], [466.086914, 14.0], [466.772186, 11.0], [467.13501, 334.0], [468.135101, 52.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"7-hydroxy-6-methoxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yl)oxy]chromen-2-one CollisionEnergy:102040\"\" (delta mass: 406.0569 Da; putative annotation: N/A; putative formula: C15H18O11S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_GG9_01_3239:scan:161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327644", "EXTRACTSCAN": "6105", "SCANS": "6105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0169000000-45c94c611f6a0fd615d5"}, "peaks": [[106.413498, 27.0], [106.465202, 81.0], [190.997696, 145.0], [192.002304, 39.0], [206.020706, 272.0], [207.030899, 696.0], [210.034302, 68.0], [369.085388, 999.0], [370.094208, 128.0], [371.085114, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 100.0159 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B6_598:scan:163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327645", "EXTRACTSCAN": "6106", "SCANS": "6106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9000000000-fe09130ba65e478aa7b1"}, "peaks": [[58.005199, 19.0], [59.0131, 422.0], [71.013199, 238.0], [72.992401, 16.0], [89.023903, 268.0], [91.039597, 999.0], [96.992599, 63.0], [99.0084, 13.0], [110.975899, 15.0], [115.003403, 134.0], [117.357697, 10.0], [145.050598, 17.0], [160.348907, 12.0], [160.415695, 10.0], [189.040405, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 358.0899 Da; putative annotation: N/A; putative formula: C15H18O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327646", "EXTRACTSCAN": "6107", "SCANS": "6107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-aecfa21d3cc58886dcc0"}, "peaks": [[51.2327, 15.0], [52.029301, 19.0], [64.505096, 19.0], [79.957001, 32.0], [80.965202, 34.0], [92.0625, 36.0], [98.340897, 18.0], [127.427399, 19.0], [141.255707, 20.0], [142.622101, 22.0], [160.564896, 19.0], [211.981705, 28.0], [211.985992, 17.0], [212.002304, 999.0], [220.8974, 19.0], [459.989502, 28.0], [502.758392, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 378.1552 Da; putative annotation: N/A; putative formula: C18H18N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327647", "EXTRACTSCAN": "6108", "SCANS": "6108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-a2c8c919b28b20b3e182"}, "peaks": [[50.335602, 13.0], [51.23, 11.0], [52.101398, 12.0], [58.115501, 13.0], [58.974899, 13.0], [63.584301, 14.0], [64.359497, 12.0], [70.059097, 13.0], [79.957199, 31.0], [80.964897, 34.0], [102.5802, 13.0], [115.479599, 14.0], [142.045807, 15.0], [153.577194, 17.0], [211.981201, 23.0], [211.986099, 17.0], [212.002197, 999.0], [212.022903, 36.0], [213.0056, 18.0], [213.998901, 24.0], [259.436615, 16.0], [590.276611, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 174.0998 Da; putative annotation: N/A; putative formula: C9H19O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327648", "EXTRACTSCAN": "6109", "SCANS": "6109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1911000000-813ed3798ab0630ac341"}, "peaks": [[53.9105, 28.0], [55.303299, 24.0], [56.148602, 25.0], [59.013599, 54.0], [60.769299, 25.0], [71.013603, 123.0], [73.029297, 138.0], [82.115997, 28.0], [83.013603, 42.0], [87.0084, 89.0], [89.024399, 175.0], [97.029198, 84.0], [101.0243, 422.0], [113.024696, 54.0], [113.414803, 29.0], [115.040802, 48.0], [119.034897, 92.0], [127.0149, 174.0], [129.030701, 44.0], [131.081299, 38.0], [143.034805, 156.0], [154.996002, 156.0], [161.045395, 999.0], [173.019897, 232.0], [173.092896, 924.0], [179.056107, 443.0], [221.065704, 258.0], [263.076904, 93.0], [281.088715, 107.0], [341.109894, 58.0], [350.91391, 33.0], [383.118805, 419.0], [425.13269, 84.0], [493.115814, 43.0], [509.309113, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 278.0654 Da; putative annotation: N/A; putative formula: C12H22O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:1_Col_0h:scan:2771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327649", "EXTRACTSCAN": "6110", "SCANS": "6110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1790000000-85a26df548250b1342f3"}, "peaks": [[50.805698, 17.0], [54.098801, 15.0], [66.187302, 20.0], [71.013, 84.0], [75.061401, 16.0], [82.974503, 19.0], [93.033897, 64.0], [96.959503, 20.0], [104.831902, 18.0], [110.854599, 16.0], [115.002899, 64.0], [121.0289, 170.0], [125.922699, 17.0], [135.044403, 31.0], [149.023605, 330.0], [152.010803, 36.0], [163.039703, 52.0], [164.047302, 230.0], [165.018707, 38.0], [179.070908, 88.0], [193.013504, 140.0], [205.049393, 21.0], [208.037704, 341.0], [216.567398, 32.0], [216.576508, 45.0], [217.610306, 19.0], [223.061005, 999.0], [243.570908, 17.0], [243.882797, 18.0], [271.623413, 18.0], [303.477814, 22.0], [430.601105, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 378.0956 Da; putative annotation: N/A; putative formula: C21H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:2_Col_0h:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327650", "EXTRACTSCAN": "6111", "SCANS": "6111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-4319000000-6397402ee83f5a27f050"}, "peaks": [[50.823002, 25.0], [51.290199, 26.0], [53.780701, 31.0], [56.274502, 28.0], [56.294899, 29.0], [59.012901, 177.0], [64.432602, 23.0], [69.9496, 31.0], [71.012901, 169.0], [77.434196, 25.0], [79.175598, 25.0], [86.579399, 31.0], [89.023399, 222.0], [101.023201, 66.0], [101.9795, 27.0], [112.166603, 29.0], [113.023499, 81.0], [113.067802, 26.0], [114.386497, 29.0], [119.034302, 88.0], [156.855301, 26.0], [162.921295, 28.0], [168.174698, 24.0], [173.285507, 23.0], [175.023499, 39.0], [179.055496, 134.0], [197.262207, 27.0], [215.031906, 188.0], [216.268799, 71.0], [216.276794, 59.0], [289.67749, 29.0], [310.069611, 27.0], [317.634796, 35.0], [326.580414, 30.0], [327.060394, 29.0], [332.326599, 32.0], [341.109314, 999.0], [377.085388, 567.0], [483.366913, 26.0], [510.913788, 31.0], [560.829102, 30.0], [575.401001, 29.0], [610.134583, 26.0], [652.896973, 28.0], [654.524109, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 716.3657 Da; putative annotation: N/A; putative formula: C53H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327651", "EXTRACTSCAN": "6112", "SCANS": "6112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-6900001200-4fb186a7e9a3a5424adf"}, "peaks": [[65.0867, 16.0], [71.013, 939.0], [72.992302, 17.0], [73.028702, 238.0], [75.007896, 17.0], [81.033699, 16.0], [83.013, 139.0], [85.028702, 393.0], [86.000198, 16.0], [87.008003, 104.0], [89.023697, 694.0], [95.013199, 102.0], [97.028801, 65.0], [99.008003, 153.0], [101.023697, 959.0], [111.008102, 83.0], [112.0159, 63.0], [113.023697, 999.0], [119.034302, 390.0], [124.015999, 136.0], [125.023804, 189.0], [129.018799, 96.0], [131.034393, 102.0], [137.023804, 19.0], [139.039505, 18.0], [141.018799, 32.0], [143.0345, 199.0], [149.0457, 16.0], [155.034393, 16.0], [159.029404, 81.0], [161.045105, 329.0], [179.055893, 97.0], [185.0457, 15.0], [203.056, 18.0], [217.583099, 28.0], [221.066803, 138.0], [303.509186, 31.0], [449.289795, 32.0], [467.302185, 228.0], [547.32959, 34.0], [557.311523, 16.0], [563.325317, 23.0], [575.322083, 83.0], [610.203979, 16.0], [611.344177, 179.0], [629.355591, 541.0], [671.368591, 24.0], [773.399597, 449.0], [791.409973, 547.0], [833.420471, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 142.0739 Da; putative annotation: N/A; putative formula: C6H10N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327652", "EXTRACTSCAN": "6113", "SCANS": "6113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5917100000-d991780ae6f12daaaeb1"}, "peaks": [[59.012699, 158.0], [62.2295, 63.0], [66.008003, 55.0], [71.012703, 140.0], [72.239304, 54.0], [73.399399, 52.0], [73.9618, 55.0], [83.012703, 189.0], [87.0075, 84.0], [89.023201, 243.0], [93.006203, 58.0], [96.959, 60.0], [101.023201, 98.0], [102.271004, 58.0], [103.169403, 51.0], [108.029404, 50.0], [113.023201, 323.0], [115.075302, 528.0], [119.034302, 79.0], [120.586304, 54.0], [129.476501, 61.0], [143.0336, 131.0], [151.237305, 59.0], [161.044296, 117.0], [179.055099, 208.0], [219.616501, 88.0], [235.529694, 63.0], [258.236786, 59.0], [303.513397, 73.0], [323.098114, 392.0], [324.516113, 56.0], [334.347504, 61.0], [341.10791, 999.0], [439.180695, 101.0], [444.094299, 64.0], [470.116302, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 758.4486 Da; putative annotation: N/A; putative formula: C57H58O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.494000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:8456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327653", "EXTRACTSCAN": "6114", "SCANS": "6114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nb9-4900001200-51208bf729786295151f"}, "peaks": [[71.012901, 542.0], [72.992302, 26.0], [73.028603, 176.0], [81.0336, 14.0], [83.012802, 60.0], [85.028603, 231.0], [87.007896, 102.0], [89.023499, 360.0], [95.013, 53.0], [97.028603, 49.0], [99.007896, 68.0], [101.023598, 624.0], [103.039299, 82.0], [111.007896, 54.0], [112.016098, 16.0], [113.023598, 546.0], [115.0392, 27.0], [115.075699, 999.0], [119.034203, 225.0], [124.0159, 72.0], [125.023804, 97.0], [127.039497, 53.0], [129.018707, 38.0], [129.0914, 49.0], [131.034195, 35.0], [141.0186, 40.0], [142.026596, 43.0], [143.034393, 196.0], [145.050705, 27.0], [159.029495, 65.0], [161.044907, 222.0], [163.060699, 39.0], [172.228104, 16.0], [179.055801, 41.0], [205.071793, 15.0], [247.082504, 33.0], [403.075195, 16.0], [449.291504, 33.0], [467.301086, 148.0], [563.324097, 17.0], [575.320923, 18.0], [593.334473, 15.0], [595.348083, 14.0], [611.344971, 293.0], [613.358826, 38.0], [629.355286, 458.0], [715.967102, 15.0], [757.403381, 655.0], [775.414673, 416.0], [873.487671, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 210.0164 Da; putative annotation: N/A; putative formula: C9H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327654", "EXTRACTSCAN": "6115", "SCANS": "6115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-5950000000-4055a2d808c4d3f98ed6"}, "peaks": [[52.847, 41.0], [53.7159, 43.0], [57.0336, 73.0], [58.384399, 47.0], [66.750198, 44.0], [70.6446, 44.0], [85.028503, 999.0], [86.804604, 42.0], [93.033501, 56.0], [108.971199, 52.0], [109.028603, 172.0], [111.0075, 50.0], [111.216698, 45.0], [120.014603, 45.0], [121.028503, 45.0], [122.999702, 50.0], [128.034302, 58.0], [129.018402, 178.0], [137.023499, 396.0], [147.029297, 157.0], [165.018707, 65.0], [181.013702, 229.0], [191.019104, 806.0], [209.008301, 935.0], [209.029205, 381.0], [218.348694, 90.0], [227.104095, 65.0], [280.27951, 48.0], [303.497711, 88.0], [369.610107, 49.0], [401.036407, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 602.1258 Da; putative annotation: N/A; putative formula: C25H18N10O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327655", "EXTRACTSCAN": "6116", "SCANS": "6116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8951100000-94ea794daeae128d0313"}, "peaks": [[56.041801, 37.0], [57.0336, 49.0], [59.938202, 35.0], [68.668701, 35.0], [75.755096, 39.0], [80.992699, 40.0], [85.028397, 999.0], [85.031197, 61.0], [91.206299, 34.0], [119.216904, 37.0], [129.018494, 130.0], [132.364395, 39.0], [147.0289, 269.0], [163.684998, 39.0], [179.785904, 43.0], [191.018997, 890.0], [209.029495, 292.0], [213.001099, 272.0], [221.347397, 37.0], [231.011902, 100.0], [256.183594, 44.0], [278.763092, 44.0], [296.1633, 42.0], [303.511292, 47.0], [363.070587, 52.0], [385.077789, 144.0], [396.322693, 40.0], [407.059387, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 394.1153 Da; putative annotation: N/A; putative formula: C25H20N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327656", "EXTRACTSCAN": "6117", "SCANS": "6117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-7921000000-6b8c408298ab36db5ecd"}, "peaks": [[55.3801, 48.0], [57.033501, 68.0], [59.733601, 42.0], [60.055199, 46.0], [70.223602, 42.0], [73.507202, 47.0], [83.2229, 47.0], [85.028397, 999.0], [85.031197, 53.0], [102.866402, 41.0], [104.3125, 45.0], [107.560997, 45.0], [123.485901, 48.0], [125.023598, 188.0], [129.018295, 173.0], [135.044098, 62.0], [147.029007, 109.0], [179.033905, 216.0], [191.018906, 673.0], [208.990707, 128.0], [209.029495, 125.0], [213.648102, 51.0], [217.266205, 131.0], [258.814789, 44.0], [300.993591, 50.0], [303.507599, 103.0], [342.853607, 55.0], [371.043915, 120.0], [497.0755, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 126.0681 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327657", "EXTRACTSCAN": "6118", "SCANS": "6118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-6906000000-bd5878a0edfd1275d6c8"}, "peaks": [[59.013599, 126.0], [71.013802, 118.0], [72.993103, 206.0], [73.029503, 44.0], [75.008698, 110.0], [81.070999, 12.0], [85.029404, 138.0], [87.008698, 94.0], [89.024399, 125.0], [95.013802, 28.0], [99.008698, 30.0], [99.081596, 19.0], [101.024399, 67.0], [103.0037, 165.0], [103.040199, 17.0], [113.024399, 509.0], [115.003502, 27.0], [117.019302, 29.0], [129.019302, 42.0], [131.035004, 76.0], [133.014297, 52.0], [143.071304, 87.0], [157.014099, 48.0], [163.024994, 21.0], [175.024796, 130.0], [193.0354, 247.0], [301.092987, 23.0], [319.103607, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327658", "EXTRACTSCAN": "6119", "SCANS": "6119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7911000000-96cdefdf4344ea6ef01e"}, "peaks": [[54.2141, 35.0], [55.537399, 34.0], [55.830601, 41.0], [56.4137, 37.0], [57.034302, 66.0], [59.013599, 257.0], [71.013496, 54.0], [72.992699, 42.0], [75.008698, 247.0], [84.894096, 44.0], [85.029503, 337.0], [87.008698, 82.0], [89.0242, 85.0], [90.712097, 41.0], [92.062401, 112.0], [95.013702, 139.0], [99.008698, 166.0], [101.282799, 42.0], [103.003502, 69.0], [113.0243, 999.0], [115.003998, 50.0], [117.019203, 110.0], [129.019302, 55.0], [145.061996, 55.0], [153.989594, 41.0], [161.060593, 713.0], [164.071594, 85.0], [175.024597, 117.0], [240.147507, 47.0], [257.082092, 207.0], [269.17691, 41.0], [294.937012, 47.0], [336.972687, 93.0], [337.039215, 99.0], [337.091888, 167.0], [337.157013, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_CC4T2:scan:294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327659", "EXTRACTSCAN": "6120", "SCANS": "6120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-627e221f564d9f6ec1ec"}, "peaks": [[110.024002, 63.0], [143.033295, 116.0], [200.054901, 154.0], [210.947403, 140.0], [243.061295, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 332.2055 Da; putative annotation: N/A; putative formula: C24H29O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327660", "EXTRACTSCAN": "6121", "SCANS": "6121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-2900000000-442013246e73ae184ed5"}, "peaks": [[81.032898, 58.0], [82.028099, 344.0], [84.043701, 46.0], [85.027802, 39.0], [92.048897, 53.0], [94.028099, 104.0], [98.059502, 16.0], [100.038803, 15.0], [101.070396, 31.0], [107.036003, 38.0], [108.0439, 795.0], [109.027802, 22.0], [110.023201, 31.0], [110.059502, 50.0], [110.983498, 13.0], [112.038803, 245.0], [124.038803, 69.0], [126.054497, 46.0], [129.065506, 47.0], [134.023193, 15.0], [136.038895, 999.0], [154.049698, 10.0], [161.0345, 13.0], [198.039795, 205.0], [285.099396, 16.0], [331.104889, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 162.0616 Da; putative annotation: N/A; putative formula: C9H10N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:4920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327661", "EXTRACTSCAN": "6122", "SCANS": "6122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-535e19097a93ac87bffc"}, "peaks": [[134.036407, 30.0], [149.059799, 24.0], [178.026199, 33.0], [193.049698, 999.0], [193.068695, 17.0], [193.081696, 13.0], [194.052902, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Aminosalicylic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_S:scan:469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327662", "EXTRACTSCAN": "6123", "SCANS": "6123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0900000000-c773280877771a78739c"}, "peaks": [[59.013, 41.0], [71.013199, 33.0], [89.024101, 18.0], [90.997803, 17.0], [92.919601, 63.0], [92.993401, 123.0], [101.0243, 11.0], [107.037498, 12.0], [108.045303, 999.0], [109.048698, 57.0], [112.985603, 86.0], [119.050102, 11.0], [134.988007, 44.0], [135.044998, 14.0], [135.056305, 47.0], [136.040695, 21.0], [136.909897, 28.0], [136.983505, 372.0], [137.060501, 21.0], [150.954102, 14.0], [152.035202, 869.0], [152.917603, 81.0], [153.038803, 60.0], [163.040298, 28.0], [180.030304, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxybenzaldehyde (delta mass: 46.0133 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL2:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327663", "EXTRACTSCAN": "6124", "SCANS": "6124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006y-6900000000-88621fbc6a4125134cfe"}, "peaks": [[80.051697, 143.0], [91.019402, 153.0], [92.028099, 999.0], [93.030403, 309.0], [108.019302, 56.0], [120.020103, 234.0], [121.0289, 979.0], [149.0242, 848.0], [167.062607, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 68.011 Da; putative annotation: N/A; putative formula: CN4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327664", "EXTRACTSCAN": "6125", "SCANS": "6125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-d4e3d508d46113a15738"}, "peaks": [[64.8965, 13.0], [75.008499, 53.0], [82.029701, 61.0], [86.468803, 12.0], [107.455803, 12.0], [114.056396, 23.0], [116.411301, 13.0], [125.440697, 12.0], [126.020302, 13.0], [129.487503, 14.0], [131.241196, 12.0], [146.3573, 14.0], [149.939301, 13.0], [150.092606, 38.0], [161.917496, 12.0], [166.331497, 10.0], [194.082703, 16.0], [202.078705, 999.0], [203.082504, 152.0], [226.109207, 94.0], [252.088394, 38.0], [270.098785, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 193.0312 Da; putative annotation: N/A; putative formula: C8H7N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D41_NEG:scan:671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327665", "EXTRACTSCAN": "6126", "SCANS": "6126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-1593000000-a22a22e593c33ce63912"}, "peaks": [[55.139599, 58.0], [58.977798, 57.0], [93.033798, 276.0], [94.0373, 144.0], [99.008003, 160.0], [99.348602, 57.0], [100.601601, 64.0], [112.987, 87.0], [113.683998, 74.0], [116.094803, 56.0], [118.900703, 65.0], [129.0121, 407.0], [130.015198, 93.0], [133.028503, 120.0], [142.997299, 246.0], [144.0009, 80.0], [148.779495, 105.0], [148.797699, 99.0], [148.808197, 61.0], [148.816605, 68.0], [154.828705, 66.0], [161.585999, 59.0], [173.008194, 107.0], [193.080597, 76.0], [194.977905, 70.0], [206.027298, 473.0], [207.030899, 363.0], [223.053604, 999.0], [224.057098, 583.0], [229.180496, 64.0], [243.112793, 73.0], [244.115097, 77.0], [249.031799, 77.0], [267.51239, 55.0], [283.605988, 70.0], [286.1185, 170.0], [287.122192, 472.0], [320.105988, 139.0], [321.109009, 180.0], [330.105988, 73.0], [331.110199, 76.0], [364.095215, 211.0], [365.099213, 610.0], [384.057098, 70.0], [548.68158, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:3241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327666", "EXTRACTSCAN": "6127", "SCANS": "6127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0907000000-38f75bb9622be81246dc"}, "peaks": [[93.033096, 20.0], [106.041, 63.0], [107.048698, 25.0], [138.031006, 10.0], [147.080307, 433.0], [150.031097, 178.0], [175.075302, 33.0], [182.020996, 139.0], [191.070602, 372.0], [219.065704, 82.0], [295.207092, 37.0], [339.196594, 76.0], [357.207092, 999.0], [425.123413, 31.0], [425.194489, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,13,15-trihydroxy-9-methyl-10-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_25:scan:1166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327667", "EXTRACTSCAN": "6128", "SCANS": "6128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0329000000-554ff9ecf8485fd76e6e"}, "peaks": [[72.555, 11.0], [83.625198, 11.0], [102.8386, 11.0], [123.0439, 85.0], [147.044693, 19.0], [149.023102, 27.0], [174.956894, 12.0], [177.054504, 21.0], [187.651703, 13.0], [191.034195, 247.0], [209.045105, 15.0], [221.045395, 13.0], [221.117996, 32.0], [245.118103, 25.0], [263.128296, 116.0], [289.108307, 62.0], [307.118591, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:1764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327668", "EXTRACTSCAN": "6129", "SCANS": "6129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-7925000000-121ec5c718b37e7b0565"}, "peaks": [[55.022499, 42.0], [57.0331, 118.0], [57.2617, 35.0], [59.012402, 584.0], [73.880699, 49.0], [79.495598, 36.0], [83.048698, 908.0], [93.033203, 113.0], [99.043701, 299.0], [109.028, 116.0], [121.028099, 999.0], [133.353302, 47.0], [137.815704, 43.0], [147.044006, 69.0], [149.059601, 682.0], [179.070404, 56.0], [189.091202, 403.0], [192.988098, 47.0], [205.086502, 518.0], [222.228104, 61.0], [239.326508, 43.0], [249.1129, 135.0], [266.988098, 44.0], [311.128906, 735.0], [371.149414, 838.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 350.1008 Da; putative annotation: N/A; putative formula: C17H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:3421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327669", "EXTRACTSCAN": "6130", "SCANS": "6130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3901000000-e50ab86910ffe5b4fc5d"}, "peaks": [[51.726501, 12.0], [57.0331, 43.0], [58.257, 16.0], [59.012501, 153.0], [67.017303, 14.0], [71.012497, 112.0], [72.991798, 20.0], [73.027901, 22.0], [73.951599, 13.0], [75.007401, 41.0], [78.568298, 15.0], [85.028, 242.0], [87.007301, 57.0], [89.023003, 14.0], [93.032997, 80.0], [95.012398, 74.0], [99.007301, 68.0], [102.504799, 15.0], [103.002098, 32.0], [113.022903, 182.0], [115.0019, 21.0], [115.2798, 16.0], [117.017998, 59.0], [118.617302, 14.0], [129.017502, 19.0], [134.035904, 163.0], [149.059601, 141.0], [160.015594, 358.0], [173.0448, 52.0], [175.024796, 45.0], [175.039093, 999.0], [191.612, 17.0], [193.049606, 141.0], [259.992004, 15.0], [334.069885, 20.0], [349.092896, 236.0], [432.9552, 16.0], [505.619812, 16.0], [525.125671, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 290.0615 Da; putative annotation: N/A; putative formula: C15H14O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327670", "EXTRACTSCAN": "6131", "SCANS": "6131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-4920100000-250504c5d7cb380400d2"}, "peaks": [[55.639198, 14.0], [57.033199, 18.0], [59.012402, 80.0], [61.9869, 150.0], [71.012398, 109.0], [72.9916, 44.0], [75.007301, 435.0], [78.225998, 16.0], [85.028297, 41.0], [87.007301, 102.0], [89.023102, 59.0], [92.176003, 34.0], [99.007301, 64.0], [101.022797, 18.0], [103.002197, 16.0], [105.017899, 32.0], [105.697304, 20.0], [112.374397, 17.0], [112.984299, 180.0], [113.023102, 80.0], [117.017998, 25.0], [129.018097, 217.0], [129.974503, 70.0], [130.021103, 16.0], [154.995697, 22.0], [159.0289, 41.0], [165.039505, 268.0], [177.039093, 35.0], [180.9729, 28.0], [195.050293, 999.0], [196.053406, 91.0], [217.031998, 33.0], [233.026199, 26.0], [248.960999, 35.0], [250.018494, 83.0], [267.072693, 178.0], [268.076385, 30.0], [280.029205, 71.0], [289.052612, 35.0], [383.08139, 22.0], [442.001312, 29.0], [485.111511, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 472.0843 Da; putative annotation: N/A; putative formula: C24H16N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327671", "EXTRACTSCAN": "6132", "SCANS": "6132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-4905100000-9df7043a812514b28e0c"}, "peaks": [[59.012402, 158.0], [61.3349, 14.0], [61.987, 100.0], [67.037598, 15.0], [71.012398, 157.0], [71.124603, 13.0], [76.387299, 15.0], [85.027901, 25.0], [87.0075, 28.0], [89.023003, 301.0], [92.176697, 50.0], [96.384903, 14.0], [96.958801, 99.0], [101.022903, 107.0], [113.023201, 87.0], [118.964897, 130.0], [119.033699, 136.0], [128.948593, 28.0], [128.958405, 999.0], [128.968506, 20.0], [129.962204, 16.0], [129.974594, 63.0], [130.106506, 18.0], [131.033203, 18.0], [132.981094, 33.0], [135.116394, 17.0], [161.044495, 33.0], [165.039703, 25.0], [168.026398, 18.0], [179.054993, 124.0], [202.987106, 28.0], [231.180695, 17.0], [258.797485, 16.0], [308.104004, 17.0], [341.108795, 820.0], [341.151398, 30.0], [342.113403, 80.0], [387.114197, 146.0], [425.068787, 263.0], [426.071289, 47.0], [471.0755, 36.0], [495.096588, 17.0], [750.107483, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Docosahexanoic acid (delta mass: 350.2178 Da; putative annotation: N/A; putative formula: C15H26N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:11656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327672", "EXTRACTSCAN": "6133", "SCANS": "6133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2259004000-82f8dd2cb874fefd4028"}, "peaks": [[57.032902, 11.0], [59.012402, 190.0], [66.125702, 10.0], [67.053703, 14.0], [76.013, 16.0], [83.048203, 10.0], [107.084801, 24.0], [117.068901, 16.0], [119.084198, 15.0], [121.100403, 33.0], [133.1008, 22.0], [135.115799, 35.0], [149.131302, 15.0], [161.131607, 13.0], [163.074799, 14.0], [163.147705, 14.0], [175.146301, 18.0], [177.090302, 15.0], [177.162598, 33.0], [189.162994, 12.0], [191.178604, 22.0], [229.194901, 92.0], [249.184494, 23.0], [283.240906, 547.0], [284.243286, 18.0], [301.980804, 12.0], [309.221588, 12.0], [327.230988, 999.0], [328.234406, 18.0], [606.950623, 10.0], [677.449829, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 395.9274 Da; putative annotation: N/A; putative formula: C11H8O10S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.952000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:5770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327673", "EXTRACTSCAN": "6134", "SCANS": "6134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-2937200000-6675f4f0e36ce58268db"}, "peaks": [[57.567699, 14.0], [59.012299, 82.0], [71.012199, 16.0], [75.007103, 33.0], [85.027901, 145.0], [87.007103, 21.0], [95.0121, 49.0], [99.007103, 45.0], [100.900497, 14.0], [103.0019, 43.0], [110.939201, 59.0], [112.936302, 94.0], [113.013603, 36.0], [113.022598, 711.0], [117.017998, 25.0], [129.016693, 16.0], [141.0159, 20.0], [162.5849, 15.0], [175.022797, 301.0], [178.898895, 22.0], [219.712402, 19.0], [241.007202, 16.0], [252.125793, 15.0], [286.971191, 145.0], [288.967499, 267.0], [289.970612, 14.0], [322.949585, 31.0], [324.944885, 999.0], [325.947296, 25.0], [346.925598, 33.0], [406.945496, 383.0], [413.840607, 29.0], [418.595215, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 294.0583 Da; putative annotation: N/A; putative formula: C8H10N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:7876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327674", "EXTRACTSCAN": "6135", "SCANS": "6135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4961000000-488b88080d2f90da4f22"}, "peaks": [[50.009899, 45.0], [51.1297, 45.0], [59.013199, 69.0], [61.1516, 44.0], [61.989101, 51.0], [63.097301, 44.0], [70.823601, 53.0], [73.403198, 47.0], [75.8815, 53.0], [78.092102, 51.0], [82.722702, 49.0], [83.049797, 528.0], [89.024002, 79.0], [101.024597, 51.0], [109.029602, 224.0], [111.144897, 46.0], [114.317101, 50.0], [119.0504, 89.0], [121.029404, 525.0], [121.635696, 56.0], [125.024399, 171.0], [126.8424, 56.0], [135.045197, 53.0], [147.045502, 160.0], [147.865204, 49.0], [153.805695, 53.0], [169.014008, 313.0], [179.071503, 99.0], [182.688797, 57.0], [193.306793, 65.0], [203.713501, 56.0], [205.0867, 999.0], [206.090393, 129.0], [227.939804, 56.0], [235.223801, 58.0], [236.914597, 52.0], [242.567795, 63.0], [275.020386, 70.0], [300.998688, 144.0], [327.123596, 245.0], [427.844604, 67.0], [498.000305, 53.0], [621.182373, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 168.1442 Da; putative annotation: N/A; putative formula: C11H21O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_2:scan:5450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327675", "EXTRACTSCAN": "6136", "SCANS": "6136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9721000000-cc47d33530f164b2d9b9"}, "peaks": [[57.033501, 53.0], [59.012798, 28.0], [71.012901, 15.0], [75.007599, 11.0], [83.012703, 19.0], [84.0205, 26.0], [85.028397, 999.0], [85.042297, 17.0], [86.031601, 24.0], [87.007599, 15.0], [96.008003, 32.0], [103.002602, 21.0], [111.007599, 41.0], [113.0345, 26.0], [114.018501, 50.0], [115.002403, 14.0], [123.055298, 12.0], [127.050301, 12.0], [128.034195, 16.0], [129.018204, 113.0], [129.102203, 32.0], [131.044998, 55.0], [147.028702, 187.0], [161.044296, 14.0], [167.032196, 39.0], [167.048706, 22.0], [173.007996, 24.0], [179.055099, 114.0], [187.1082, 16.0], [191.018799, 241.0], [209.029404, 179.0], [209.092499, 16.0], [210.076096, 22.0], [213.087997, 15.0], [226.118698, 37.0], [227.102905, 21.0], [254.986404, 11.0], [282.072601, 27.0], [324.119385, 33.0], [341.108002, 11.0], [341.146912, 69.0], [359.063507, 29.0], [359.153015, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2,3,4'-Trihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)pentanedioic acid (delta mass: 401.2473 Da; putative annotation: N/A; putative formula: C19H31N9O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G8_RG8_01_8506:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327676", "EXTRACTSCAN": "6137", "SCANS": "6137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0000590000-f9e2bb7640d852f111f4"}, "peaks": [[162.0177, 18.0], [176.035507, 19.0], [205.076202, 18.0], [219.092896, 11.0], [231.051895, 11.0], [245.072693, 16.0], [249.065903, 30.0], [382.196411, 15.0], [400.214111, 66.0], [426.230988, 35.0], [442.253815, 18.0], [450.22879, 13.0], [468.239014, 186.0], [469.245209, 15.0], [486.252197, 357.0], [487.25061, 19.0], [512.230103, 22.0], [530.166687, 33.0], [530.240173, 999.0], [531.244629, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Met-Glu (delta mass: 179.0788 Da; putative annotation: N/A; putative formula: C6H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_D9_n:scan:19", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327677", "EXTRACTSCAN": "6138", "SCANS": "6138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-f67f133ab32147fc2b22"}, "peaks": [[92.049301, 61.0], [120.044403, 10.0], [128.034302, 27.0], [147.055496, 99.0], [148.039597, 327.0], [189.102905, 103.0], [197.071594, 14.0], [215.082504, 40.0], [233.093307, 208.0], [259.072906, 83.0], [277.083588, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-Gibberellic acid - 40.0 eV (delta mass: 35.976 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_MixSA_ABA_JA_OHtirosol_TOP5_1_neg:scan:2400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327678", "EXTRACTSCAN": "6139", "SCANS": "6139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4953000000-8f785b4004c1a17430c9"}, "peaks": [[51.708698, 24.0], [55.839802, 20.0], [64.703903, 21.0], [67.3461, 31.0], [71.050102, 125.0], [78.9589, 55.0], [83.050102, 121.0], [85.270798, 23.0], [91.458801, 39.0], [110.025902, 28.0], [143.086594, 999.0], [205.102798, 54.0], [221.133896, 199.0], [227.086304, 30.0], [227.108002, 112.0], [239.144501, 198.0], [345.133911, 398.0], [371.699707, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_52LM_BESC-56-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run57:scan:1787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327679", "EXTRACTSCAN": "6140", "SCANS": "6140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090300000-22b53dae6ca47f80a879"}, "peaks": [[119.050301, 13.0], [151.003693, 74.0], [177.019394, 12.0], [271.060913, 999.0], [313.071808, 12.0], [316.048889, 11.0], [433.1138, 377.0], [433.24411, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 148.1818 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:12521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327680", "EXTRACTSCAN": "6141", "SCANS": "6141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2559500000-403310f2450eb40baab3"}, "peaks": [[53.024799, 45.0], [61.721401, 46.0], [69.346001, 55.0], [69.780998, 44.0], [71.013298, 64.0], [83.049797, 189.0], [89.024002, 89.0], [121.029404, 219.0], [125.024399, 55.0], [125.717903, 53.0], [131.046204, 52.0], [147.0448, 93.0], [151.003204, 77.0], [155.530197, 58.0], [158.9785, 89.0], [169.014206, 126.0], [173.511795, 60.0], [179.071106, 76.0], [205.086594, 732.0], [223.002594, 61.0], [254.768295, 62.0], [276.203003, 58.0], [301.035004, 274.0], [324.106415, 136.0], [325.108887, 84.0], [327.12381, 999.0], [327.233185, 60.0], [361.187012, 73.0], [413.306213, 160.0], [475.305908, 755.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 256.8611 Da; putative annotation: N/A; putative formula: C4H3NS6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.970000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:3190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327681", "EXTRACTSCAN": "6142", "SCANS": "6142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6918010000-de3e8939f8a312b7594c"}, "peaks": [[50.7957, 32.0], [59.012402, 207.0], [66.221298, 76.0], [66.223099, 329.0], [71.012398, 43.0], [72.474602, 30.0], [89.022903, 165.0], [100.955101, 30.0], [101.023003, 183.0], [113.022797, 47.0], [114.346603, 32.0], [119.033501, 77.0], [119.487503, 30.0], [120.575203, 32.0], [121.812798, 31.0], [125.028099, 32.0], [142.666397, 32.0], [143.033997, 36.0], [149.284698, 32.0], [159.056198, 35.0], [161.0439, 42.0], [169.044296, 40.0], [174.997803, 32.0], [179.054901, 306.0], [179.482605, 35.0], [188.253006, 32.0], [191.472504, 33.0], [196.914795, 32.0], [225.413605, 35.0], [272.213196, 36.0], [281.247894, 35.0], [283.265198, 52.0], [326.9711, 36.0], [341.108398, 999.0], [342.111298, 49.0], [347.872986, 33.0], [523.362488, 67.0], [537.509399, 127.0], [595.304016, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 225.0398 Da; putative annotation: N/A; putative formula: C9H3N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_54_11:scan:7324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327682", "EXTRACTSCAN": "6143", "SCANS": "6143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-7900000000-f899f1b7bbbd6e35a487"}, "peaks": [[51.0583, 57.0], [52.2757, 55.0], [52.447399, 54.0], [59.0126, 468.0], [61.987, 68.0], [67.349098, 432.0], [71.012703, 149.0], [73.713203, 65.0], [76.676498, 52.0], [81.057999, 52.0], [84.774101, 54.0], [89.0233, 999.0], [96.926697, 81.0], [98.023804, 82.0], [100.039398, 421.0], [101.023399, 131.0], [107.577499, 60.0], [108.901001, 281.0], [113.023499, 118.0], [119.034203, 130.0], [124.039597, 63.0], [126.620003, 58.0], [128.0345, 891.0], [135.041397, 56.0], [142.050003, 102.0], [143.034302, 68.0], [148.547897, 58.0], [161.044907, 125.0], [179.055496, 390.0], [188.055603, 108.0], [221.065903, 73.0], [231.109802, 66.0], [253.888504, 58.0], [269.880402, 62.0], [330.290802, 62.0], [354.628204, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 666.2233 Da; putative annotation: N/A; putative formula: C25H38N4O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_4_HILICneg:scan:14003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327683", "EXTRACTSCAN": "6144", "SCANS": "6144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-3922000000-6a7293f1ff8f69b696f8"}, "peaks": [[71.014, 163.0], [73.029701, 209.0], [83.014297, 43.0], [85.029602, 42.0], [89.024597, 196.0], [97.0298, 184.0], [100.537697, 23.0], [101.024597, 425.0], [101.034698, 40.0], [113.024597, 135.0], [115.040604, 44.0], [119.035797, 107.0], [125.025497, 28.0], [143.035797, 113.0], [161.045898, 999.0], [179.056198, 356.0], [221.067307, 404.0], [248.247498, 26.0], [263.078308, 96.0], [281.08609, 138.0], [341.109192, 238.0], [356.584686, 25.0], [383.119598, 279.0], [425.131195, 109.0], [672.926819, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 260.1256 Da; putative annotation: N/A; putative formula: C12H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:4134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327684", "EXTRACTSCAN": "6145", "SCANS": "6145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-5910300000-746081b727fb609b680f"}, "peaks": [[51.723099, 16.0], [58.005199, 17.0], [59.013199, 204.0], [64.193298, 16.0], [71.013397, 350.0], [73.028999, 44.0], [79.530701, 18.0], [83.203796, 17.0], [85.029297, 48.0], [87.008698, 33.0], [89.0242, 621.0], [99.008499, 19.0], [101.024399, 461.0], [113.024399, 209.0], [119.034897, 283.0], [121.593597, 16.0], [125.024399, 39.0], [131.035202, 62.0], [138.180496, 17.0], [143.035294, 90.0], [149.045807, 36.0], [161.024307, 49.0], [161.045593, 232.0], [179.056107, 999.0], [221.066696, 207.0], [242.022903, 19.0], [266.69809, 19.0], [277.128815, 114.0], [281.088013, 21.0], [323.101593, 19.0], [341.108002, 34.0], [439.182404, 941.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309281 Flavone base + 3O, O-HexA-HexA (delta mass: 114.0118 Da; putative annotation: N/A; putative formula: CH2N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-14-Neg_01_5828:scan:1830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327685", "EXTRACTSCAN": "6146", "SCANS": "6146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0438009000-574498649c119ef82df5"}, "peaks": [[95.013802, 49.0], [99.007103, 41.0], [103.003502, 26.0], [112.015099, 22.0], [113.0233, 279.0], [114.0252, 41.0], [115.002998, 19.0], [118.025299, 26.0], [125.021797, 26.0], [127.0345, 26.0], [131.036606, 21.0], [134.415802, 17.0], [157.012695, 15.0], [175.022995, 49.0], [193.034698, 209.0], [235.045105, 23.0], [236.0495, 23.0], [237.050797, 15.0], [255.029297, 29.0], [268.034698, 17.0], [269.042786, 330.0], [269.068115, 21.0], [270.050903, 36.0], [307.069, 23.0], [327.958496, 26.0], [343.114197, 16.0], [350.957611, 15.0], [351.055603, 999.0], [351.121399, 19.0], [352.058594, 211.0], [352.661285, 15.0], [353.058594, 70.0], [620.688416, 16.0], [621.107727, 794.0], [621.351013, 15.0], [621.448792, 16.0], [621.552917, 21.0], [621.643799, 16.0], [621.734009, 16.0], [621.821228, 23.0], [621.927185, 22.0], [621.996216, 19.0], [622.044983, 16.0], [622.112183, 343.0], [622.495728, 16.0], [623.112122, 58.0], [624.114075, 23.0], [639.139282, 15.0], [667.05011, 20.0], [691.075928, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 538.1696 Da; putative annotation: N/A; putative formula: C26H34O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:2275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327686", "EXTRACTSCAN": "6147", "SCANS": "6147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-6910000000-dc79cd8502d7c6554777"}, "peaks": [[59.0098, 70.0], [59.012501, 849.0], [67.017097, 65.0], [68.996803, 122.0], [69.032997, 70.0], [69.223198, 63.0], [71.012497, 617.0], [73.028, 92.0], [89.023003, 424.0], [93.033401, 82.0], [95.012199, 70.0], [95.048798, 67.0], [99.662399, 66.0], [101.023102, 460.0], [108.020699, 92.0], [113.022797, 235.0], [119.033302, 209.0], [121.027603, 135.0], [122.0354, 237.0], [123.043701, 711.0], [132.667099, 62.0], [151.038696, 999.0], [161.043793, 153.0], [164.664993, 79.0], [179.054901, 497.0], [221.065002, 260.0], [223.059998, 190.0], [237.069305, 73.0], [291.086304, 64.0], [310.812195, 73.0], [393.116089, 95.0], [403.124115, 390.0], [565.178406, 104.0], [717.225403, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 531.4649 Da; putative annotation: N/A; putative formula: C34H61NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "710.521000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:8315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327687", "EXTRACTSCAN": "6148", "SCANS": "6148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9200020100-e30cdd704d8a8209280a"}, "peaks": [[51.3237, 48.0], [54.8176, 53.0], [54.9025, 49.0], [55.017601, 49.0], [59.0126, 999.0], [66.798698, 44.0], [69.423698, 53.0], [70.043999, 55.0], [71.012497, 599.0], [71.727203, 58.0], [72.991898, 50.0], [85.028099, 65.0], [87.987801, 54.0], [89.023102, 375.0], [101.023102, 301.0], [113.022797, 193.0], [119.033401, 278.0], [179.054596, 74.0], [225.221298, 84.0], [271.227203, 58.0], [372.270111, 70.0], [530.457214, 401.0], [548.467224, 188.0], [710.516785, 407.0], [710.634827, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 390.1878 Da; putative annotation: N/A; putative formula: C23H26N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:10528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327688", "EXTRACTSCAN": "6149", "SCANS": "6149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5699000000-928d8821daa2804cc658"}, "peaks": [[58.976601, 52.0], [59.013199, 69.0], [62.198002, 47.0], [63.602001, 47.0], [69.890198, 50.0], [75.1446, 61.0], [76.989197, 52.0], [78.069397, 52.0], [78.316902, 54.0], [83.049896, 180.0], [83.114304, 65.0], [89.024002, 61.0], [92.279198, 59.0], [110.045403, 58.0], [112.985901, 81.0], [121.029503, 247.0], [139.272003, 58.0], [153.306396, 57.0], [165.128296, 146.0], [183.138794, 228.0], [191.903107, 67.0], [200.905106, 60.0], [203.071594, 86.0], [205.086899, 388.0], [206.090607, 110.0], [222.259796, 66.0], [227.128906, 380.0], [239.9375, 65.0], [261.960114, 59.0], [293.042206, 63.0], [301.510193, 65.0], [327.123688, 999.0], [328.127289, 213.0], [409.257294, 63.0], [505.51889, 67.0], [535.879822, 67.0], [644.542175, 65.0], [671.755798, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 386.194 Da; putative annotation: N/A; putative formula: C19H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327689", "EXTRACTSCAN": "6150", "SCANS": "6150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5809040000-dfb5e9e6e9af02552b90"}, "peaks": [[56.7659, 32.0], [57.778599, 30.0], [61.417301, 32.0], [66.869003, 30.0], [71.014, 80.0], [75.008904, 54.0], [78.968597, 31.0], [85.0299, 437.0], [86.033096, 73.0], [87.268097, 29.0], [95.014297, 165.0], [95.163399, 32.0], [96.017502, 32.0], [99.009003, 133.0], [103.004204, 40.0], [108.496101, 36.0], [108.627602, 33.0], [112.844299, 33.0], [113.025002, 999.0], [114.028397, 182.0], [115.004097, 47.0], [117.019798, 80.0], [129.019897, 54.0], [132.659393, 31.0], [144.945496, 28.0], [149.098297, 32.0], [157.014603, 42.0], [169.943604, 32.0], [174.956604, 34.0], [175.025696, 194.0], [176.029205, 68.0], [230.998703, 57.0], [233.338898, 38.0], [294.112793, 34.0], [295.083099, 64.0], [310.106812, 43.0], [334.307892, 32.0], [338.141388, 303.0], [339.145386, 579.0], [356.149506, 115.0], [357.155792, 115.0], [366.172394, 137.0], [367.176392, 294.0], [384.185486, 92.0], [385.187286, 284.0], [409.866791, 30.0], [526.013184, 33.0], [549.400208, 32.0], [561.220581, 954.0], [561.267822, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 132.0423 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run211:scan:335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327690", "EXTRACTSCAN": "6151", "SCANS": "6151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-3910000000-b9a102b01dce69732f68"}, "peaks": [[59.013699, 284.0], [59.015598, 14.0], [71.013802, 206.0], [73.029404, 29.0], [75.008698, 19.0], [85.029404, 20.0], [87.008698, 92.0], [89.024399, 600.0], [89.027702, 24.0], [89.029198, 10.0], [95.014, 15.0], [99.008797, 18.0], [101.024399, 215.0], [103.040001, 38.0], [111.008797, 21.0], [113.024498, 203.0], [117.019402, 42.0], [119.035004, 333.0], [123.045303, 10.0], [129.019394, 50.0], [131.035004, 63.0], [133.050705, 80.0], [141.019394, 10.0], [143.035004, 121.0], [147.9086, 12.0], [147.917892, 20.0], [147.926895, 13.0], [149.045593, 56.0], [159.022903, 11.0], [159.029907, 407.0], [161.045593, 246.0], [174.956604, 14.0], [175.061096, 99.0], [179.056198, 999.0], [179.065002, 15.0], [179.069702, 10.0], [191.035294, 14.0], [202.078796, 170.0], [202.095795, 36.0], [202.100601, 23.0], [235.082108, 22.0], [243.0634, 12.0], [265.034912, 16.0], [265.092987, 167.0], [311.0784, 11.0], [311.098389, 235.0], [311.133209, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 18.0522 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_1-neg:scan:1584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327691", "EXTRACTSCAN": "6152", "SCANS": "6152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0970000000-9558129fa3bf78c3a49f"}, "peaks": [[85.260902, 51.0], [113.0895, 63.0], [114.945297, 18.0], [117.082802, 10.0], [121.313103, 21.0], [125.070503, 112.0], [127.385696, 68.0], [129.062607, 16.0], [130.990402, 18.0], [133.061295, 13.0], [141.175797, 26.0], [142.9944, 235.0], [151.091095, 46.0], [157.034607, 67.0], [158.934601, 15.0], [161.146698, 35.0], [168.072006, 109.0], [169.159897, 137.0], [171.059601, 347.0], [177.071899, 18.0], [182.036606, 71.0], [187.094696, 210.0], [188.071503, 77.0], [195.081299, 35.0], [198.835999, 10.0], [203.073303, 57.0], [204.042206, 32.0], [210.169403, 18.0], [211.252106, 35.0], [212.249893, 131.0], [213.035599, 999.0], [215.341095, 20.0], [216.301193, 16.0], [231.203003, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3-Benzenediol, 4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- (delta mass: 370.1146 Da; putative annotation: N/A; putative formula: C15H24N4OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327692", "EXTRACTSCAN": "6153", "SCANS": "6153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-25e371ab3a29855532c4"}, "peaks": [[66.9674, 17.0], [79.061096, 16.0], [90.356796, 14.0], [98.441902, 14.0], [145.911804, 15.0], [179.106705, 39.0], [245.156601, 30.0], [311.201996, 33.0], [313.219086, 999.0], [313.290802, 21.0], [475.269897, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 393.3601 Da; putative annotation: N/A; putative formula: C25H47NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.485000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327693", "EXTRACTSCAN": "6154", "SCANS": "6154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9601201000-1f687883beaedaf09729"}, "peaks": [[50.727901, 16.0], [59.012402, 810.0], [71.012299, 543.0], [72.043999, 34.0], [83.012001, 27.0], [85.027802, 38.0], [87.007301, 22.0], [87.043503, 28.0], [89.022903, 999.0], [91.905197, 25.0], [95.012398, 43.0], [101.023003, 543.0], [113.023003, 339.0], [119.0336, 451.0], [131.033905, 51.0], [143.033493, 103.0], [143.070496, 33.0], [149.044296, 43.0], [161.044403, 67.0], [179.055206, 183.0], [182.081802, 30.0], [183.500504, 24.0], [309.316803, 182.0], [337.312714, 28.0], [355.32251, 82.0], [410.364105, 714.0], [418.072601, 26.0], [510.415802, 60.0], [638.952393, 26.0], [690.481384, 310.0], [727.970825, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 522.1346 Da; putative annotation: N/A; putative formula: C20H22N6O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098343_n:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327694", "EXTRACTSCAN": "6155", "SCANS": "6155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9602000000-bfb1083e5f178c29d55a"}, "peaks": [[56.929901, 71.0], [59.012199, 390.0], [61.9869, 203.0], [63.127399, 83.0], [69.892601, 70.0], [71.012199, 376.0], [72.866997, 80.0], [87.007202, 167.0], [88.432602, 84.0], [89.022903, 703.0], [92.926598, 999.0], [94.923599, 860.0], [96.958397, 264.0], [101.022797, 465.0], [110.897697, 90.0], [113.022903, 325.0], [119.033501, 202.0], [119.133003, 82.0], [119.945602, 249.0], [131.033493, 106.0], [143.034103, 214.0], [143.210999, 83.0], [143.541595, 87.0], [161.044907, 256.0], [167.020096, 206.0], [171.822006, 91.0], [179.054901, 735.0], [195.050598, 108.0], [210.565796, 97.0], [221.066498, 137.0], [245.638794, 92.0], [262.324707, 88.0], [340.84491, 100.0], [341.109009, 245.0], [358.846008, 111.0], [365.112793, 110.0], [383.12149, 653.0], [443.144287, 101.0], [545.170471, 369.0], [563.365112, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU091851 tert-Butyl 4-hydroxybenzoate (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_16b_NEG:scan:2742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327695", "EXTRACTSCAN": "6156", "SCANS": "6156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-dddeba8010c1c8e4f9e1"}, "peaks": [[78.958, 13.0], [79.956299, 12.0], [82.004997, 11.0], [92.025597, 44.0], [93.0336, 28.0], [95.012802, 21.0], [108.020599, 36.0], [136.015701, 73.0], [137.023499, 52.0], [163.003006, 14.0], [170.986694, 11.0], [193.086502, 999.0], [193.120499, 21.0], [237.076706, 126.0], [237.112396, 19.0], [237.149704, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 134.0213 Da; putative annotation: N/A; putative formula: C4H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH2_2:scan:526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327696", "EXTRACTSCAN": "6157", "SCANS": "6157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7229000000-a4f4ec693902e423605a"}, "peaks": [[71.301498, 33.0], [73.003998, 21.0], [78.957298, 462.0], [82.522202, 20.0], [92.926697, 40.0], [94.923599, 36.0], [96.968201, 242.0], [111.018501, 22.0], [143.044495, 24.0], [153.517807, 25.0], [158.924698, 77.0], [176.934494, 84.0], [197.055603, 21.0], [199.176804, 21.0], [211.002396, 117.0], [212.954605, 29.0], [278.988495, 26.0], [280.02121, 87.0], [320.980286, 23.0], [322.046509, 37.0], [323.029694, 999.0], [324.029114, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096881_n:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327697", "EXTRACTSCAN": "6158", "SCANS": "6158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9300000000-08982c263d0791b93718"}, "peaks": [[59.012299, 888.0], [69.032799, 132.0], [71.012398, 829.0], [76.112801, 121.0], [79.358398, 129.0], [79.884903, 106.0], [83.012299, 136.0], [85.027901, 150.0], [87.007401, 157.0], [89.022797, 999.0], [96.958603, 147.0], [104.898499, 116.0], [113.0233, 221.0], [125.023102, 580.0], [137.794907, 135.0], [157.944397, 159.0], [161.096695, 139.0], [293.066986, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5.alpha.-Androstan-3.alpha.,17.beta.-diol-O-3-.beta.-glucuronic acid (delta mass: 74.0 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP1079_2:scan:2193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327698", "EXTRACTSCAN": "6159", "SCANS": "6159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9000000000-416e06e21c675c23e795"}, "peaks": [[55.0187, 413.0], [56.147301, 35.0], [57.034302, 318.0], [59.013802, 241.0], [68.998299, 80.0], [71.014, 412.0], [72.993202, 243.0], [75.008904, 999.0], [75.952698, 37.0], [84.021698, 40.0], [85.0299, 234.0], [87.0093, 50.0], [91.930603, 89.0], [107.050499, 50.0], [182.296204, 39.0], [401.136414, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 277.1024 Da; putative annotation: N/A; putative formula: C8H15N5O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:1109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327699", "EXTRACTSCAN": "6160", "SCANS": "6160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-d310e1add7db9960b126"}, "peaks": [[80.9645, 11.0], [116.050301, 52.0], [128.055298, 14.0], [130.068207, 42.0], [153.035599, 15.0], [158.061096, 206.0], [165.053894, 16.0], [186.054703, 133.0], [204.066193, 999.0], [276.096893, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 702.7954 Da; putative annotation: N/A; putative formula: C47H98N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1419.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:A1-1-2:scan:3956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327700", "EXTRACTSCAN": "6161", "SCANS": "6161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000100-39c6a83376cdf6b049c4"}, "peaks": [[209.582901, 21.0], [215.892899, 22.0], [222.436203, 21.0], [224.206207, 22.0], [253.217499, 225.0], [254.2211, 38.0], [255.232407, 245.0], [281.247894, 999.0], [282.251892, 166.0], [283.264099, 35.0], [299.098297, 19.0], [303.434906, 50.0], [417.242493, 24.0], [418.209503, 22.0], [428.392792, 19.0], [452.279114, 39.0], [466.437592, 21.0], [478.29599, 26.0], [680.307312, 23.0], [696.961426, 23.0], [698.603821, 43.0], [701.531982, 37.0], [714.506226, 25.0], [716.52478, 319.0], [893.105286, 22.0], [930.830017, 20.0], [972.858826, 25.0], [1146.791504, 21.0], [1380.44519, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 194.1311 Da; putative annotation: N/A; putative formula: C12H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327701", "EXTRACTSCAN": "6162", "SCANS": "6162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-3935000000-48ac615bf88763021894"}, "peaks": [[58.029598, 77.0], [72.009201, 11.0], [74.024803, 170.0], [78.959, 25.0], [79.957199, 20.0], [80.965103, 11.0], [82.0298, 20.0], [86.024696, 49.0], [87.056297, 35.0], [96.960197, 28.0], [97.040703, 26.0], [99.056396, 153.0], [101.072197, 21.0], [109.040497, 13.0], [124.007599, 45.0], [125.036102, 10.0], [127.0513, 34.0], [128.0354, 392.0], [135.056503, 32.0], [137.072205, 10.0], [141.067398, 27.0], [143.046295, 537.0], [145.061905, 11.0], [146.045898, 72.0], [153.067703, 38.0], [160.007599, 135.0], [166.098694, 24.0], [167.0466, 39.0], [167.082993, 11.0], [177.0345, 48.0], [179.046494, 88.0], [185.057297, 22.0], [197.058197, 17.0], [210.088699, 121.0], [254.078201, 160.0], [272.088898, 257.0], [288.065796, 102.0], [296.617615, 34.0], [306.076813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Gallocatechin (delta mass: 85.0163 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_90LM_GW-4579-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run29:scan:1850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327702", "EXTRACTSCAN": "6163", "SCANS": "6163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2409000000-03d540af984c716e822d"}, "peaks": [[54.054401, 11.0], [55.391201, 10.0], [61.122898, 12.0], [61.802502, 12.0], [61.987801, 145.0], [79.996498, 12.0], [84.008797, 110.0], [92.4245, 12.0], [108.782402, 12.0], [125.024498, 212.0], [137.024597, 50.0], [139.039902, 32.0], [141.135696, 13.0], [156.894104, 13.0], [165.018997, 50.0], [167.034805, 50.0], [179.034805, 62.0], [193.195694, 13.0], [193.346603, 19.0], [193.505402, 18.0], [193.665405, 13.0], [219.066193, 39.0], [219.541107, 12.0], [221.0457, 18.0], [244.057297, 15.0], [261.076813, 20.0], [305.066803, 999.0], [318.658508, 17.0], [318.835693, 13.0], [319.817902, 20.0], [320.310486, 16.0], [390.035004, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 333.9971 Da; putative annotation: N/A; putative formula: C15H10O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_162_EF2-RtExud-NO3-Nfree-w5-12h_2__465:scan:1377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327703", "EXTRACTSCAN": "6164", "SCANS": "6164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-86dbf0e18a24e59f4caa"}, "peaks": [[57.033298, 239.0], [59.0126, 95.0], [71.012497, 68.0], [73.028297, 24.0], [83.012703, 14.0], [99.044098, 327.0], [101.023499, 101.0], [113.023399, 65.0], [123.0438, 51.0], [125.023201, 72.0], [143.033707, 50.0], [144.960205, 114.0], [161.044006, 999.0], [188.949799, 267.0], [194.983902, 26.0], [202.965302, 22.0], [203.054504, 15.0], [224.993805, 14.0], [230.959793, 15.0], [233.064194, 70.0], [263.075012, 59.0], [305.085205, 180.0], [495.042297, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 62.9953 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D187_NEG:scan:1476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327704", "EXTRACTSCAN": "6165", "SCANS": "6165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-3940000000-9a8842b9c8eebc84fb1a"}, "peaks": [[54.646301, 21.0], [54.9515, 24.0], [55.5471, 23.0], [56.035999, 27.0], [61.9879, 232.0], [67.9627, 23.0], [70.093803, 23.0], [74.600403, 20.0], [81.843803, 21.0], [82.126503, 22.0], [85.771698, 24.0], [97.009102, 22.0], [101.5298, 24.0], [110.023804, 48.0], [111.018898, 29.0], [137.378906, 21.0], [140.034302, 79.0], [153.023102, 52.0], [153.029694, 999.0], [183.040207, 121.0], [243.061203, 618.0], [273.35141, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 333.1328 Da; putative annotation: N/A; putative formula: C18H26NO-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D128_NEG:scan:2503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327705", "EXTRACTSCAN": "6166", "SCANS": "6166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3906000000-635469cffa756b9335d8"}, "peaks": [[71.013298, 19.0], [75.008202, 28.0], [76.011597, 12.0], [77.012398, 12.0], [85.0289, 379.0], [86.032303, 63.0], [87.008202, 28.0], [87.033096, 33.0], [89.023804, 19.0], [95.013298, 188.0], [96.016602, 47.0], [97.017197, 19.0], [99.008102, 127.0], [100.011497, 19.0], [101.012299, 20.0], [103.003098, 45.0], [107.036903, 21.0], [111.008003, 11.0], [113.023697, 939.0], [114.027, 246.0], [115.002899, 31.0], [115.027702, 152.0], [117.0186, 50.0], [119.022903, 14.0], [129.0186, 43.0], [130.021805, 12.0], [131.022797, 12.0], [150.055206, 479.0], [151.058502, 169.0], [152.060104, 61.0], [157.013306, 15.0], [175.023895, 214.0], [176.027298, 84.0], [177.028, 80.0], [326.0867, 577.0], [327.090088, 440.0], [328.091888, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 135.9751 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC6_MSMS_100_300:scan:451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327706", "EXTRACTSCAN": "6167", "SCANS": "6167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9100000000-b231a8b6e34c5588f889"}, "peaks": [[58.005001, 24.0], [59.013, 999.0], [71.013199, 408.0], [72.016403, 14.0], [72.992302, 50.0], [79.956703, 41.0], [85.0289, 56.0], [87.008003, 12.0], [88.205399, 11.0], [89.024002, 663.0], [90.027298, 19.0], [95.013397, 20.0], [96.959503, 22.0], [101.0242, 129.0], [113.024597, 104.0], [119.035004, 94.0], [124.015198, 10.0], [127.467903, 10.0], [131.037399, 48.0], [146.060898, 19.0], [167.021606, 75.0], [213.544403, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 574.2423 Da; putative annotation: N/A; putative formula: C31H42O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327707", "EXTRACTSCAN": "6168", "SCANS": "6168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-5901100000-1bfb1efddf0ae26f8eca"}, "peaks": [[57.033699, 44.0], [59.013, 148.0], [71.013199, 211.0], [72.9925, 162.0], [73.028702, 36.0], [75.008003, 44.0], [85.028999, 468.0], [87.008102, 40.0], [89.023903, 76.0], [92.083504, 63.0], [95.013496, 147.0], [96.9599, 12.0], [99.008499, 52.0], [101.023804, 18.0], [103.003502, 52.0], [113.024399, 999.0], [114.027603, 39.0], [115.003601, 52.0], [117.019203, 11.0], [129.019394, 21.0], [131.0345, 10.0], [133.014404, 64.0], [158.037201, 160.0], [167.107697, 229.0], [168.111603, 18.0], [169.066101, 45.0], [170.073502, 88.0], [175.024796, 250.0], [193.035202, 205.0], [202.063004, 11.0], [229.0867, 20.0], [343.139709, 422.0], [344.144409, 54.0], [405.11911, 323.0], [406.1203, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 211.0615 Da; putative annotation: N/A; putative formula: C6H14NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:5445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327708", "EXTRACTSCAN": "6169", "SCANS": "6169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1109000000-7f56ce72421061e1b263"}, "peaks": [[59.012001, 35.0], [78.955704, 83.0], [96.962898, 35.0], [168.989105, 23.0], [171.001007, 99.0], [199.0, 23.0], [282.039093, 23.0], [300.047485, 999.0], [380.022491, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 446.3264 Da; putative annotation: N/A; putative formula: C26H38N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.383000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:5117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327709", "EXTRACTSCAN": "6170", "SCANS": "6170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-8900000000-5b769fa90156af61a753"}, "peaks": [[44.996498, 13.0], [59.012199, 260.0], [69.029198, 10.0], [71.011902, 253.0], [73.027397, 424.0], [79.016998, 10.0], [81.0336, 48.0], [83.010201, 75.0], [85.027397, 27.0], [87.007301, 17.0], [89.023201, 999.0], [95.013496, 10.0], [97.028198, 476.0], [99.042999, 14.0], [101.022102, 894.0], [113.022102, 284.0], [115.037498, 163.0], [119.0345, 190.0], [125.023399, 71.0], [131.033905, 53.0], [143.033997, 262.0], [149.045898, 25.0], [161.046494, 549.0], [179.055206, 416.0], [221.066803, 60.0], [263.081696, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 174.0317 Da; putative annotation: N/A; putative formula: C10H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69LM_BESC-847-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run32:scan:4809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327710", "EXTRACTSCAN": "6171", "SCANS": "6171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r6-2903030000-91268fa50da61a426562"}, "peaks": [[59.0131, 47.0], [71.013298, 87.0], [73.028999, 78.0], [83.049896, 16.0], [85.029099, 28.0], [87.0084, 14.0], [89.024101, 121.0], [93.034401, 199.0], [99.008698, 38.0], [99.045097, 24.0], [101.024399, 76.0], [109.028999, 13.0], [111.045097, 106.0], [113.024498, 105.0], [119.034897, 65.0], [129.019104, 21.0], [131.035004, 11.0], [137.024597, 72.0], [143.034897, 65.0], [155.035004, 89.0], [161.0242, 19.0], [161.045593, 138.0], [173.045395, 999.0], [179.035095, 50.0], [179.056, 150.0], [191.056198, 299.0], [191.073898, 13.0], [341.108795, 883.0], [353.085388, 43.0], [515.151306, 827.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 310.1259 Da; putative annotation: N/A; putative formula: C18H18N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64RZM_BESC-845-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run503:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327711", "EXTRACTSCAN": "6172", "SCANS": "6172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n29-9830000000-96d0a583f367d9702457"}, "peaks": [[51.672298, 38.0], [54.1828, 32.0], [56.531799, 32.0], [58.005299, 165.0], [59.0131, 953.0], [59.922298, 44.0], [68.997398, 99.0], [71.013298, 274.0], [72.992599, 95.0], [83.013298, 127.0], [85.029099, 63.0], [86.000603, 84.0], [87.0084, 199.0], [88.039902, 49.0], [89.0242, 287.0], [93.549004, 45.0], [99.0084, 135.0], [101.024399, 601.0], [103.0401, 186.0], [108.8395, 38.0], [113.0243, 55.0], [115.0037, 106.0], [115.039902, 138.0], [119.034798, 999.0], [120.170601, 40.0], [129.042206, 58.0], [135.6371, 42.0], [139.703094, 37.0], [152.340195, 46.0], [157.050705, 45.0], [177.076401, 110.0], [219.087296, 125.0], [219.1073, 85.0], [225.091904, 56.0], [244.852707, 42.0], [252.239594, 47.0], [261.0979, 574.0], [268.749603, 40.0], [313.472412, 43.0], [325.184998, 43.0], [337.093201, 55.0], [339.128815, 59.0], [399.147186, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gluconapin (delta mass: 367.0927 Da; putative annotation: N/A; putative formula: C18H17N5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:1371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327712", "EXTRACTSCAN": "6173", "SCANS": "6173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9007000000-2f0673999c89b12cbb71"}, "peaks": [[54.817699, 19.0], [68.444603, 37.0], [68.445099, 67.0], [68.445702, 74.0], [68.446198, 30.0], [74.989304, 31.0], [74.989899, 77.0], [74.990501, 127.0], [74.991203, 145.0], [74.991798, 100.0], [74.992401, 50.0], [79.773804, 21.0], [79.774498, 22.0], [79.955902, 32.0], [79.956497, 58.0], [79.957199, 80.0], [79.957901, 63.0], [79.958603, 35.0], [81.256401, 19.0], [95.949997, 48.0], [95.950897, 91.0], [95.951797, 130.0], [95.952698, 111.0], [95.953598, 66.0], [95.954498, 25.0], [96.955597, 23.0], [96.956497, 66.0], [96.957397, 178.0], [96.958298, 438.0], [96.959198, 729.0], [96.960098, 906.0], [96.960999, 680.0], [96.961899, 386.0], [96.962898, 104.0], [195.032593, 20.0], [195.035202, 19.0], [372.015106, 44.0], [372.021912, 143.0], [372.028687, 425.0], [372.035492, 744.0], [372.042297, 999.0], [372.049103, 811.0], [372.055908, 481.0], [372.062714, 170.0], [372.069489, 37.0], [373.030304, 36.0], [373.037109, 65.0], [373.043915, 90.0], [373.050812, 74.0], [373.057587, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307257 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 389.0457 Da; putative annotation: N/A; putative formula: C14H20N3O2PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327713", "EXTRACTSCAN": "6174", "SCANS": "6174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4209000000-01b8e345732b7eb3eab7"}, "peaks": [[66.467697, 30.0], [66.471298, 35.0], [66.471802, 37.0], [74.989601, 30.0], [74.990196, 52.0], [74.990799, 67.0], [74.991402, 50.0], [74.991997, 28.0], [95.950897, 33.0], [95.951797, 49.0], [95.952698, 46.0], [95.953598, 29.0], [96.957199, 64.0], [96.958099, 187.0], [96.959, 326.0], [96.9599, 436.0], [96.9608, 353.0], [96.9617, 208.0], [96.962601, 72.0], [135.970001, 29.0], [135.971497, 31.0], [146.023895, 63.0], [146.025604, 126.0], [146.027298, 193.0], [146.0289, 189.0], [146.030594, 120.0], [146.032303, 57.0], [195.029907, 32.0], [195.032501, 44.0], [195.035095, 36.0], [240.999207, 39.0], [241.002701, 45.0], [241.006302, 32.0], [259.006287, 45.0], [259.010315, 71.0], [259.014313, 75.0], [259.018188, 50.0], [388.007385, 34.0], [388.014709, 117.0], [388.021912, 384.0], [388.029205, 707.0], [388.036407, 999.0], [388.043701, 865.0], [388.050903, 526.0], [388.058197, 213.0], [388.065399, 59.0], [389.032013, 49.0], [389.039307, 71.0], [389.046509, 66.0], [389.053802, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 412.2101 Da; putative annotation: N/A; putative formula: C16H29N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "610.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:52:scan:2705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327714", "EXTRACTSCAN": "6175", "SCANS": "6175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1900000000-da3ed524409ba5773a43"}, "peaks": [[81.035103, 46.0], [82.030296, 255.0], [84.045898, 28.0], [85.029999, 41.0], [92.051201, 46.0], [94.030602, 97.0], [95.014603, 12.0], [98.061996, 13.0], [107.039001, 27.0], [108.0467, 726.0], [109.0308, 19.0], [110.0261, 23.0], [110.0625, 50.0], [111.0466, 12.0], [112.041702, 262.0], [124.041, 73.0], [126.056702, 53.0], [136.040497, 999.0], [198.039597, 241.0], [208.063904, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU042753 Thalidomide (delta mass: 400.0156 Da; putative annotation: N/A; putative formula: C14H16N4O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:4464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327715", "EXTRACTSCAN": "6176", "SCANS": "6176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-2690000000-28f45309b5aeab0d8dd2"}, "peaks": [[58.2248, 37.0], [59.116699, 30.0], [69.806099, 40.0], [78.042, 32.0], [89.023598, 39.0], [93.034401, 40.0], [94.0298, 417.0], [94.805702, 32.0], [94.865097, 38.0], [104.445198, 36.0], [107.037697, 163.0], [108.045502, 252.0], [110.003304, 40.0], [112.985603, 123.0], [118.0299, 353.0], [119.024902, 59.0], [134.024597, 392.0], [135.032898, 57.0], [136.040298, 343.0], [183.056396, 43.0], [185.071899, 103.0], [208.341904, 125.0], [211.051193, 999.0], [227.046494, 44.0], [228.053894, 351.0], [229.061798, 537.0], [239.045898, 238.0], [250.036301, 63.0], [251.043701, 74.0], [255.909302, 34.0], [257.056885, 268.0], [279.038788, 88.0], [297.049103, 90.0], [301.585297, 43.0], [377.091095, 36.0], [429.710388, 36.0], [607.090515, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 166.063 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088218:01003-099-6:scan:797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327716", "EXTRACTSCAN": "6177", "SCANS": "6177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2910000000-c4bfd15c3380794e03d3"}, "peaks": [[59.012299, 125.0], [60.786201, 36.0], [60.788898, 72.0], [64.945503, 30.0], [71.012199, 116.0], [73.027496, 49.0], [85.027901, 53.0], [94.915604, 83.0], [97.027702, 37.0], [101.022903, 201.0], [113.023003, 54.0], [115.038498, 98.0], [119.892303, 35.0], [124.006699, 36.0], [135.043793, 252.0], [136.908401, 100.0], [138.905502, 317.0], [163.059998, 999.0], [182.895905, 69.0], [187.699097, 31.0], [198.265594, 29.0], [210.1595, 29.0], [283.118988, 277.0], [297.538513, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 504.3507 Da; putative annotation: N/A; putative formula: C36H44N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096967_n:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327717", "EXTRACTSCAN": "6178", "SCANS": "6178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-8920000000-ed04a1c8861f06275342"}, "peaks": [[50.437901, 146.0], [50.9767, 153.0], [51.732899, 155.0], [56.2029, 158.0], [59.012299, 648.0], [62.246101, 176.0], [69.694099, 181.0], [70.028099, 183.0], [71.012299, 324.0], [89.023003, 999.0], [101.023201, 359.0], [108.645401, 204.0], [112.985001, 221.0], [113.023399, 347.0], [119.033501, 248.0], [125.0961, 455.0], [170.8116, 206.0], [171.1017, 243.0], [179.055405, 546.0], [187.097107, 372.0], [224.206207, 225.0], [264.098694, 208.0], [265.147797, 628.0], [311.171906, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 498.3184 Da; putative annotation: N/A; putative formula: C32H42N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:7756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327718", "EXTRACTSCAN": "6179", "SCANS": "6179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kjr-9820003000-4b9a36dc1ab866ee11c7"}, "peaks": [[50.308601, 101.0], [59.0126, 550.0], [71.012604, 489.0], [89.023201, 999.0], [95.2099, 130.0], [97.769402, 128.0], [99.243698, 140.0], [101.023102, 618.0], [113.0233, 296.0], [119.033798, 360.0], [124.397697, 121.0], [174.622406, 120.0], [175.693695, 132.0], [176.246902, 118.0], [179.055206, 616.0], [221.065796, 295.0], [264.081207, 154.0], [288.738586, 175.0], [299.78009, 127.0], [425.800415, 163.0], [505.698486, 144.0], [631.365479, 758.0], [632.370178, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 636.0748 Da; putative annotation: N/A; putative formula: C30H20O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-1_Neg_high:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327719", "EXTRACTSCAN": "6180", "SCANS": "6180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0219000000-66e9fde1224384c5d881"}, "peaks": [[101.022598, 20.0], [101.023102, 31.0], [101.023697, 30.0], [113.022598, 24.0], [113.023201, 33.0], [113.023903, 27.0], [119.033203, 25.0], [119.033897, 32.0], [119.034599, 24.0], [143.032898, 20.0], [143.033905, 24.0], [161.042603, 21.0], [161.043701, 33.0], [161.0448, 34.0], [161.045898, 22.0], [178.284607, 21.0], [178.285904, 19.0], [179.051193, 40.0], [179.052505, 94.0], [179.053802, 153.0], [179.055099, 172.0], [179.056396, 120.0], [179.057693, 64.0], [237.0858, 53.0], [237.087799, 93.0], [237.089706, 125.0], [237.091705, 102.0], [237.093704, 61.0], [237.095596, 22.0], [275.046692, 19.0], [341.087189, 25.0], [341.090515, 24.0], [341.093903, 61.0], [341.09729, 220.0], [341.100708, 534.0], [341.104095, 875.0], [341.107391, 999.0], [341.110809, 701.0], [341.114197, 378.0], [341.117615, 115.0], [341.121002, 32.0], [513.130005, 24.0], [513.13623, 41.0], [513.142517, 51.0], [513.148682, 37.0], [513.155029, 21.0], [617.144775, 24.0], [617.153015, 39.0], [617.161194, 44.0], [617.169495, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 144.0423 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327720", "EXTRACTSCAN": "6181", "SCANS": "6181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-3905000000-5e7e9c618e59d90f8f90"}, "peaks": [[59.015202, 88.0], [59.0298, 32.0], [59.035198, 16.0], [71.012497, 35.0], [71.016502, 53.0], [73.0354, 36.0], [87.010597, 116.0], [89.025002, 334.0], [99.047501, 21.0], [101.027901, 125.0], [113.023102, 221.0], [119.033203, 227.0], [125.023804, 70.0], [131.030807, 71.0], [143.034103, 100.0], [161.0439, 343.0], [179.057007, 640.0], [221.059097, 124.0], [323.127808, 75.0], [341.094696, 115.0], [341.113098, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 262.086 Da; putative annotation: N/A; putative formula: C15H10N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327721", "EXTRACTSCAN": "6182", "SCANS": "6182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9330000000-2cd6511995b51d7bb09c"}, "peaks": [[57.037399, 230.0], [59.0158, 445.0], [71.017799, 283.0], [85.030403, 450.0], [89.027603, 461.0], [99.045601, 607.0], [101.024803, 368.0], [113.023598, 130.0], [125.028198, 341.0], [161.041702, 232.0], [297.114685, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 403.0477 Da; putative annotation: N/A; putative formula: C17H13N3O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327722", "EXTRACTSCAN": "6183", "SCANS": "6183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009000000-b047c39fe91f983caf99"}, "peaks": [[89.025803, 10.0], [161.045593, 19.0], [179.056702, 88.0], [304.044098, 15.0], [341.110687, 999.0], [402.039612, 23.0], [461.053802, 24.0], [462.053497, 17.0], [462.070801, 14.0], [744.185181, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 319.1056 Da; putative annotation: N/A; putative formula: C16H17NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327723", "EXTRACTSCAN": "6184", "SCANS": "6184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qc-2911000000-f1719fb96d6c568ee393"}, "peaks": [[59.0159, 209.0], [59.024601, 69.0], [71.013802, 71.0], [85.028801, 69.0], [87.007896, 79.0], [89.026299, 497.0], [97.027199, 59.0], [101.024002, 244.0], [107.033203, 31.0], [113.026497, 179.0], [119.034897, 281.0], [125.023598, 166.0], [128.051193, 141.0], [130.065598, 999.0], [131.033707, 23.0], [131.070801, 23.0], [137.027802, 70.0], [138.028503, 23.0], [141.013901, 35.0], [143.035095, 320.0], [144.0439, 12.0], [149.045105, 121.0], [156.045898, 62.0], [161.0439, 593.0], [162.055603, 171.0], [174.056, 474.0], [179.056396, 497.0], [188.035904, 196.0], [198.047104, 28.0], [203.061798, 57.0], [206.044098, 299.0], [216.0681, 117.0], [221.067307, 30.0], [245.065598, 78.0], [248.060501, 148.0], [308.073212, 52.0], [341.109406, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 194.0664 Da; putative annotation: N/A; putative formula: C5H6N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327724", "EXTRACTSCAN": "6185", "SCANS": "6185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-ea9adc32b365e2b1e47b"}, "peaks": [[73.028099, 52.0], [79.955803, 26.0], [91.797798, 21.0], [109.028198, 24.0], [113.371696, 11.0], [121.028397, 68.0], [124.731598, 11.0], [133.028305, 31.0], [134.036301, 47.0], [135.0439, 47.0], [137.013504, 11.0], [137.022995, 53.0], [138.894501, 12.0], [139.038803, 23.0], [147.082001, 14.0], [150.030502, 15.0], [161.0233, 132.0], [175.075897, 36.0], [178.026093, 23.0], [179.034607, 22.0], [192.041794, 12.0], [193.049805, 999.0], [194.053696, 21.0], [195.065506, 78.0], [216.988907, 18.0], [222.998596, 44.0], [229.947006, 11.0], [243.0047, 31.0], [282.980713, 17.0], [286.995514, 11.0], [353.031189, 10.0], [387.183197, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 578.1409 Da; putative annotation: N/A; putative formula: C27H26N6O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327725", "EXTRACTSCAN": "6186", "SCANS": "6186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-458f44b26656bf1e3949"}, "peaks": [[133.028198, 15.0], [134.036301, 11.0], [137.023193, 28.0], [161.0233, 49.0], [178.026306, 12.0], [192.042007, 26.0], [193.049698, 999.0], [194.053101, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU044753 2,4-Dinitrophenol (delta mass: 205.9944 Da; putative annotation: N/A; putative formula: C4H-2N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_506:scan:6896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327726", "EXTRACTSCAN": "6187", "SCANS": "6187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-5a2356e543561fdac383"}, "peaks": [[64.0187, 12.0], [67.0186, 17.0], [69.034302, 13.0], [83.0504, 15.0], [95.013802, 121.0], [96.386101, 11.0], [114.022903, 12.0], [114.7938, 10.0], [123.008904, 356.0], [125.012497, 20.0], [135.040802, 11.0], [141.652603, 10.0], [142.955994, 12.0], [146.961395, 18.0], [153.006897, 337.0], [183.005005, 999.0], [221.315506, 13.0], [287.595093, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RM_BESC-388-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run880:scan:2302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327727", "EXTRACTSCAN": "6188", "SCANS": "6188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0930000000-07427f1e7ee4d63cbbd5"}, "peaks": [[71.014, 11.0], [73.029404, 45.0], [85.029503, 26.0], [89.024498, 22.0], [101.024399, 63.0], [113.024597, 41.0], [118.993202, 30.0], [131.035004, 57.0], [133.050705, 27.0], [143.035095, 17.0], [147.901993, 11.0], [147.911896, 19.0], [147.921494, 22.0], [147.929901, 15.0], [147.939606, 10.0], [161.045593, 999.0], [161.053207, 21.0], [161.057693, 21.0], [162.982895, 63.0], [192.043198, 11.0], [202.078796, 218.0], [202.095993, 53.0], [202.100601, 26.0], [202.107803, 20.0], [206.972794, 63.0], [207.0121, 25.0], [207.029297, 13.0], [207.051102, 112.0], [207.067505, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 208.1826 Da; putative annotation: N/A; putative formula: C14H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:6028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327728", "EXTRACTSCAN": "6189", "SCANS": "6189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-3680900000-a09d8c2809e486372a62"}, "peaks": [[53.913502, 22.0], [53.9198, 27.0], [53.9254, 60.0], [59.014, 40.0], [59.456799, 16.0], [69.305099, 15.0], [80.965202, 24.0], [96.959999, 367.0], [107.050697, 29.0], [109.8284, 15.0], [121.029602, 161.0], [127.112999, 189.0], [134.024506, 25.0], [134.037292, 454.0], [134.049301, 27.0], [135.045197, 30.0], [147.008698, 32.0], [161.926407, 15.0], [165.019394, 17.0], [185.118805, 42.0], [205.1604, 33.0], [207.069397, 344.0], [209.084793, 133.0], [233.155197, 66.0], [277.105713, 29.0], [277.144714, 773.0], [365.286102, 19.0], [381.315613, 40.0], [407.294891, 27.0], [423.326813, 153.0], [441.336792, 55.0], [448.988007, 16.0], [467.316986, 40.0], [484.976593, 24.0], [485.217987, 226.0], [485.327087, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 102.0319 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327729", "EXTRACTSCAN": "6190", "SCANS": "6190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0apr-9420000000-71fdb0f02b8dcc4f9c8b"}, "peaks": [[59.0126, 999.0], [59.0154, 147.0], [69.5588, 271.0], [69.562599, 249.0], [71.012497, 420.0], [71.9841, 98.0], [79.9562, 194.0], [80.963799, 180.0], [85.028503, 103.0], [89.023102, 261.0], [94.028603, 250.0], [96.779999, 206.0], [101.023102, 332.0], [113.022697, 161.0], [136.038696, 250.0], [148.956604, 124.0], [166.049805, 568.0], [184.891693, 101.0], [281.033203, 279.0], [281.088104, 569.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 404.1314 Da; putative annotation: Lamiide; putative formula: C17H24O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327730", "EXTRACTSCAN": "6191", "SCANS": "6191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8820900000-91a1ba0fc0a7f5f951ad"}, "peaks": [[58.005199, 17.0], [59.013199, 158.0], [68.997597, 17.0], [69.034203, 59.0], [71.013397, 183.0], [72.992599, 18.0], [85.029198, 19.0], [87.008499, 21.0], [89.0242, 393.0], [99.009003, 10.0], [101.024399, 197.0], [113.024399, 117.0], [119.034897, 197.0], [121.029701, 36.0], [123.045303, 14.0], [127.039597, 13.0], [131.035004, 20.0], [143.034698, 47.0], [161.0457, 55.0], [179.056198, 255.0], [179.069794, 11.0], [197.081696, 20.0], [223.061203, 231.0], [333.082001, 10.0], [359.134003, 18.0], [403.124603, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 250.0709 Da; putative annotation: 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid; putative formula: C9H14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327731", "EXTRACTSCAN": "6192", "SCANS": "6192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9610000000-f78242a8082cfb6263e8"}, "peaks": [[43.015701, 106.0], [44.993, 53.0], [58.8344, 45.0], [59.012402, 265.0], [61.9855, 53.0], [69.032997, 45.0], [71.009804, 366.0], [71.539001, 45.0], [72.016502, 45.0], [73.027802, 212.0], [74.095703, 45.0], [81.0327, 53.0], [83.016899, 53.0], [83.218102, 45.0], [84.999298, 53.0], [85.998596, 45.0], [87.006401, 999.0], [89.0196, 689.0], [90.027496, 45.0], [95.015198, 106.0], [97.028603, 265.0], [101.022499, 358.0], [105.032204, 45.0], [107.032097, 45.0], [113.022598, 212.0], [115.039497, 159.0], [117.0196, 45.0], [119.035004, 159.0], [129.020004, 45.0], [133.048203, 45.0], [141.021393, 45.0], [142.599594, 45.0], [143.032898, 159.0], [145.043396, 45.0], [149.055099, 45.0], [161.045303, 449.0], [169.022903, 45.0], [173.038696, 45.0], [179.052094, 353.0], [180.059601, 45.0], [182.318298, 45.0], [207.050598, 45.0], [221.067703, 265.0], [245.059296, 45.0], [255.2323, 45.0], [263.078094, 106.0], [291.080505, 45.0], [309.086609, 45.0], [323.09549, 45.0], [369.095886, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 442.0869 Da; putative annotation: Wogonoside; putative formula: C22H18O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_A:scan:687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327732", "EXTRACTSCAN": "6193", "SCANS": "6193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2910000000-184e8f9725b0a3360276"}, "peaks": [[57.033699, 18.0], [59.0131, 95.0], [71.013199, 114.0], [72.9925, 13.0], [74.024101, 37.0], [75.008102, 35.0], [85.028999, 235.0], [87.008202, 23.0], [89.023804, 13.0], [95.013397, 95.0], [99.0084, 51.0], [103.003304, 70.0], [113.0242, 953.0], [114.027496, 24.0], [117.019302, 19.0], [121.029297, 999.0], [122.032501, 31.0], [129.019104, 14.0], [133.014008, 13.0], [153.016693, 42.0], [154.996399, 18.0], [157.013702, 16.0], [162.055893, 28.0], [166.996002, 12.0], [175.024704, 415.0], [176.027298, 17.0], [193.035202, 41.0], [197.006302, 16.0], [203.032593, 46.0], [212.001801, 27.0], [215.016495, 12.0], [215.034897, 18.0], [242.012894, 68.0], [248.023697, 11.0], [265.047913, 294.0], [266.0513, 20.0], [273.018707, 15.0], [297.06131, 73.0], [319.043488, 55.0], [331.024994, 51.0], [332.027313, 14.0], [337.053711, 11.0], [423.08609, 29.0], [441.079407, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 249.0846 Da; putative annotation: ADENOSINE; putative formula: C10H11N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327733", "EXTRACTSCAN": "6194", "SCANS": "6194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g3-5940000000-3315c449f874cffab2c5"}, "peaks": [[50.025902, 24.0], [55.0177, 62.0], [56.033501, 26.0], [58.028599, 134.0], [59.0126, 316.0], [60.507801, 24.0], [62.363701, 24.0], [67.835899, 28.0], [71.012604, 241.0], [71.909103, 23.0], [72.8088, 24.0], [73.028198, 37.0], [83.012604, 537.0], [87.0075, 43.0], [88.986801, 55.0], [89.023201, 742.0], [99.0075, 26.0], [100.039101, 78.0], [101.0233, 429.0], [102.181198, 27.0], [104.8993, 31.0], [111.0895, 29.0], [112.0392, 54.0], [113.0233, 326.0], [119.033798, 443.0], [121.674103, 26.0], [125.023201, 32.0], [131.033798, 101.0], [140.034393, 169.0], [142.050003, 849.0], [143.033905, 103.0], [149.044693, 48.0], [161.044601, 214.0], [179.055405, 693.0], [202.071701, 192.0], [214.508698, 999.0], [221.066299, 356.0], [261.529114, 32.0], [262.093201, 86.0], [263.077515, 117.0], [301.71109, 41.0], [330.397797, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 150.0501 Da; putative annotation: N/A; putative formula: C9H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_95_Top10_posneg:scan:1271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327734", "EXTRACTSCAN": "6195", "SCANS": "6195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-6084ead672672bdddb88"}, "peaks": [[59.0131, 15.0], [59.013302, 21.0], [59.0135, 18.0], [59.013699, 10.0], [71.012901, 11.0], [71.013199, 21.0], [71.013496, 29.0], [71.013702, 26.0], [71.014, 15.0], [72.992104, 24.0], [72.992401, 55.0], [72.992599, 89.0], [72.992897, 99.0], [72.993202, 68.0], [72.9935, 35.0], [75.007004, 14.0], [75.007301, 30.0], [75.007599, 82.0], [75.007896, 214.0], [75.008301, 360.0], [75.008598, 453.0], [75.008904, 342.0], [75.009201, 195.0], [75.009499, 56.0], [89.024399, 12.0], [117.017998, 15.0], [117.0186, 28.0], [117.019203, 40.0], [117.019798, 33.0], [117.020401, 20.0], [135.026199, 14.0], [135.026993, 43.0], [135.027695, 154.0], [135.028503, 457.0], [135.029205, 779.0], [135.029999, 999.0], [135.030701, 768.0], [135.031403, 448.0], [135.032196, 148.0], [135.032898, 40.0], [135.033707, 13.0], [135.034393, 10.0], [149.042892, 12.0], [149.043793, 38.0], [149.044601, 65.0], [149.045502, 83.0], [149.046402, 64.0], [149.047195, 37.0], [149.048096, 12.0], [285.134308, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 138.032 Da; putative annotation: N/A; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P5H:scan:743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327735", "EXTRACTSCAN": "6196", "SCANS": "6196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-32348a163281c7e43fea"}, "peaks": [[108.021103, 15.0], [136.0159, 24.0], [137.024094, 999.0], [137.030106, 13.0], [173.455597, 15.0], [173.464401, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 243.1616 Da; putative annotation: N/A; putative formula: C10H22N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327736", "EXTRACTSCAN": "6197", "SCANS": "6197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-3910600000-2e65c8443d23b9bc7bde"}, "peaks": [[59.013599, 82.0], [71.013702, 32.0], [72.992897, 17.0], [75.008698, 92.0], [85.029404, 174.0], [87.008598, 27.0], [89.0243, 21.0], [92.061996, 11.0], [95.013702, 59.0], [99.008698, 92.0], [103.003601, 75.0], [113.024399, 878.0], [115.003502, 21.0], [117.019302, 75.0], [129.019196, 44.0], [157.013901, 37.0], [175.024704, 288.0], [175.040207, 11.0], [242.1548, 247.0], [400.176788, 29.0], [418.187103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:5526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327737", "EXTRACTSCAN": "6198", "SCANS": "6198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9330000000-47e45320b4b77aee8c49"}, "peaks": [[59.0103, 55.0], [59.013199, 971.0], [71.013199, 217.0], [72.992599, 84.0], [73.028801, 33.0], [75.008301, 225.0], [75.778801, 35.0], [78.028297, 27.0], [84.040604, 28.0], [85.029198, 45.0], [87.0084, 900.0], [89.024101, 73.0], [101.024399, 57.0], [105.019302, 834.0], [108.503197, 31.0], [115.039902, 78.0], [136.196701, 29.0], [184.464203, 32.0], [189.697098, 28.0], [226.063202, 30.0], [228.214706, 30.0], [231.467102, 29.0], [267.072113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 921.0041 Da; putative annotation: N/A; putative formula: C43H27N3O9S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1344.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3114:scan:465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327738", "EXTRACTSCAN": "6199", "SCANS": "6199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0209800000-fe7d4dbe1e39a6ade8ff"}, "peaks": [[131.085602, 81.0], [145.064499, 63.0], [147.086807, 19.0], [159.083603, 19.0], [160.052704, 18.0], [173.061798, 11.0], [175.082199, 21.0], [176.088104, 26.0], [177.092896, 102.0], [188.0466, 17.0], [189.055893, 31.0], [189.094498, 15.0], [203.071899, 58.0], [229.127808, 10.0], [291.144196, 21.0], [305.11731, 25.0], [307.166199, 33.0], [317.156494, 13.0], [319.135895, 76.0], [320.144806, 12.0], [323.131409, 70.0], [324.134003, 14.0], [333.156586, 24.0], [334.159912, 13.0], [335.167694, 668.0], [336.169403, 91.0], [337.173187, 10.0], [352.132507, 12.0], [379.157715, 185.0], [380.160889, 44.0], [423.147888, 999.0], [424.151794, 190.0], [425.15921, 22.0], [953.619324, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169547-02!3-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 894.6952 Da; putative annotation: N/A; putative formula: C56H94O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1489.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_GE4_01_3043:scan:217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327739", "EXTRACTSCAN": "6200", "SCANS": "6200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0009070000-2c6dbed081de21afe88f"}, "peaks": [[109.031998, 12.0], [151.003098, 32.0], [160.271805, 14.0], [226.034302, 10.0], [243.027603, 15.0], [255.029495, 25.0], [271.023193, 68.0], [300.027313, 999.0], [301.033386, 202.0], [302.028412, 19.0], [311.071899, 11.0], [343.024902, 10.0], [595.129028, 742.0], [596.134583, 172.0], [597.141174, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169594-02!8-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (delta mass: 558.1332 Da; putative annotation: N/A; putative formula: C28H26N6OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1115.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_GE4_01_3126:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327740", "EXTRACTSCAN": "6201", "SCANS": "6201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0340920000-182e4b3724c66425b36b"}, "peaks": [[125.023399, 152.0], [135.044495, 202.0], [136.049393, 12.0], [151.003204, 108.0], [163.003403, 15.0], [223.043701, 16.0], [239.0383, 10.0], [267.033997, 32.0], [268.043213, 20.0], [269.043488, 73.0], [270.049896, 15.0], [295.025513, 344.0], [296.035095, 94.0], [309.041809, 10.0], [313.036987, 25.0], [321.040802, 15.0], [405.101013, 28.0], [431.077393, 999.0], [432.08371, 162.0], [433.082214, 33.0], [451.069214, 20.0], [513.137085, 11.0], [557.10968, 262.0], [558.117126, 48.0], [768.924011, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179986-02!2-[[4-[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid (delta mass: 757.2268 Da; putative annotation: N/A; putative formula: C55H27N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1513.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_RG10_01_3013:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327741", "EXTRACTSCAN": "6202", "SCANS": "6202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-0890060200-2c2fd4b4db4f6dffa40a"}, "peaks": [[114.019302, 505.0], [115.022499, 14.0], [123.0439, 328.0], [124.047798, 16.0], [149.024796, 27.0], [167.032104, 21.0], [176.072006, 14.0], [181.050003, 71.0], [194.080994, 35.0], [220.060196, 16.0], [238.071198, 999.0], [239.074402, 91.0], [353.085907, 32.0], [371.100494, 28.0], [592.166077, 644.0], [593.171082, 137.0], [756.216309, 237.0], [757.218506, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380888-01![(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 787.2673 Da; putative annotation: N/A; putative formula: C43H41N5O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1572.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_RG11_01_3014:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327742", "EXTRACTSCAN": "6203", "SCANS": "6203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0700001900-d0029175230afb707c55"}, "peaks": [[113.023399, 67.0], [131.036102, 12.0], [133.027802, 45.0], [135.043503, 74.0], [153.057297, 13.0], [161.023499, 880.0], [162.026001, 53.0], [179.033798, 78.0], [221.069595, 13.0], [297.096008, 14.0], [315.107208, 17.0], [461.167999, 69.0], [623.218872, 207.0], [624.22052, 57.0], [625.219727, 14.0], [785.251282, 999.0], [786.256775, 297.0], [787.257507, 78.0], [788.273682, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Caffeoyl-O-methyltyramine (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-ACR24b:scan:6347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327743", "EXTRACTSCAN": "6204", "SCANS": "6204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0419000000-cc4f2e808a4dd1e79266"}, "peaks": [[59.012199, 11.0], [71.012199, 13.0], [134.035904, 19.0], [135.0439, 54.0], [148.051605, 131.0], [149.059601, 19.0], [175.038605, 27.0], [176.044403, 11.0], [177.042099, 13.0], [178.049698, 154.0], [190.049606, 32.0], [193.049698, 11.0], [194.053101, 13.0], [253.087601, 12.0], [297.100494, 148.0], [312.124115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 418.1624 Da; putative annotation: N/A; putative formula: C22H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:8902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327744", "EXTRACTSCAN": "6205", "SCANS": "6205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-7901000000-f411fdda1c79a2f251e4"}, "peaks": [[54.387001, 30.0], [59.013302, 537.0], [64.064598, 38.0], [65.6838, 36.0], [66.904099, 36.0], [68.397202, 45.0], [71.013397, 471.0], [77.074997, 42.0], [78.938301, 36.0], [84.871696, 35.0], [85.029099, 88.0], [87.763901, 44.0], [89.0243, 973.0], [90.957603, 41.0], [101.0243, 113.0], [113.024498, 157.0], [115.559196, 42.0], [118.122902, 40.0], [123.008904, 101.0], [123.340202, 50.0], [125.024597, 228.0], [125.996002, 53.0], [131.035095, 249.0], [141.337906, 44.0], [149.045395, 162.0], [154.130402, 38.0], [154.324203, 44.0], [165.055603, 154.0], [169.014206, 999.0], [170.0177, 92.0], [179.070496, 48.0], [195.065598, 78.0], [199.024307, 68.0], [200.330795, 37.0], [220.073898, 77.0], [235.0979, 147.0], [300.999115, 122.0], [326.114685, 61.0], [371.150208, 204.0], [372.152405, 73.0], [379.797607, 41.0], [545.605225, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 264.1208 Da; putative annotation: N/A; putative formula: C11H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:10933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327745", "EXTRACTSCAN": "6206", "SCANS": "6206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2439000000-9201e42d94451d5c458b"}, "peaks": [[59.013199, 16.0], [71.013397, 19.0], [83.050003, 308.0], [84.053299, 18.0], [93.0345, 43.0], [101.0243, 10.0], [101.060799, 56.0], [109.029602, 39.0], [115.0765, 59.0], [121.029602, 295.0], [122.032898, 23.0], [189.092102, 80.0], [190.0952, 11.0], [205.087006, 427.0], [206.0905, 56.0], [217.086899, 12.0], [311.128906, 999.0], [312.132385, 214.0], [313.134796, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 132.042 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:9704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327746", "EXTRACTSCAN": "6207", "SCANS": "6207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00o0-2913000000-bf6a0556968393ed4697"}, "peaks": [[54.515099, 49.0], [54.801201, 43.0], [55.344601, 49.0], [55.394501, 55.0], [56.134899, 50.0], [56.783401, 45.0], [58.361599, 55.0], [59.0131, 133.0], [65.209801, 56.0], [66.842102, 55.0], [71.079498, 57.0], [83.049797, 163.0], [91.914001, 89.0], [100.933403, 281.0], [106.108902, 60.0], [115.920502, 864.0], [116.920799, 77.0], [121.029297, 201.0], [130.334396, 63.0], [130.944, 999.0], [131.944, 131.0], [139.376907, 80.0], [144.872299, 71.0], [169.014099, 139.0], [198.3759, 63.0], [201.415298, 65.0], [205.087006, 363.0], [206.089905, 67.0], [245.176605, 67.0], [264.509399, 60.0], [327.12381, 840.0], [328.126709, 128.0], [344.494995, 65.0], [420.036713, 85.0], [439.263611, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 44.0737 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_57:scan:5523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327747", "EXTRACTSCAN": "6208", "SCANS": "6208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0910000000-480bec654d1f7fb5f42d"}, "peaks": [[162.070908, 999.0], [189.753006, 95.0], [192.022995, 503.0], [192.108902, 829.0], [195.226898, 95.0], [218.095596, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 487.1325 Da; putative annotation: N/A; putative formula: C20H25NO13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "910.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_76RM_BESC-866-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run813:scan:2409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327748", "EXTRACTSCAN": "6209", "SCANS": "6209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0300400009-786437df8f6ac3a4b6c6"}, "peaks": [[71.9925, 16.0], [83.049896, 29.0], [108.656799, 22.0], [109.029503, 30.0], [109.4841, 19.0], [111.045197, 33.0], [123.045303, 112.0], [137.024399, 44.0], [155.035095, 97.0], [161.045807, 35.0], [213.020798, 19.0], [216.365204, 22.0], [224.071793, 20.0], [285.097412, 31.0], [347.029297, 24.0], [391.152313, 24.0], [423.129791, 512.0], [486.125488, 20.0], [561.1604, 107.0], [777.766907, 26.0], [801.541626, 24.0], [847.262878, 62.0], [910.262817, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 466.1475 Da; putative annotation: N/A; putative formula: C22H26O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1043.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run959:scan:3146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327749", "EXTRACTSCAN": "6210", "SCANS": "6210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930310000-f86357c137c33b9b9c09"}, "peaks": [[83.013496, 58.0], [95.050102, 33.0], [97.029404, 48.0], [109.029503, 257.0], [119.050201, 97.0], [121.029701, 57.0], [123.045303, 200.0], [125.024399, 999.0], [133.029602, 60.0], [133.065903, 39.0], [137.024506, 247.0], [139.040207, 44.0], [145.029602, 93.0], [149.024399, 97.0], [151.0401, 208.0], [159.044998, 49.0], [161.024506, 303.0], [161.060898, 149.0], [162.032196, 32.0], [163.0401, 139.0], [164.011505, 73.0], [165.019394, 52.0], [175.039902, 177.0], [177.019394, 90.0], [177.055405, 50.0], [179.034607, 57.0], [187.040207, 106.0], [188.048599, 39.0], [203.071594, 146.0], [205.014099, 33.0], [205.050507, 105.0], [217.050903, 32.0], [221.082199, 40.0], [229.0504, 57.0], [243.028595, 44.0], [245.045303, 50.0], [245.081696, 77.0], [255.029999, 164.0], [256.037811, 79.0], [257.046204, 39.0], [281.046509, 34.0], [285.040314, 38.0], [287.056213, 106.0], [289.071899, 348.0], [299.054901, 59.0], [407.077301, 397.0], [425.088013, 746.0], [451.10379, 166.0], [465.140015, 140.0], [577.135376, 591.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 246.0745 Da; putative annotation: N/A; putative formula: C13H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327750", "EXTRACTSCAN": "6211", "SCANS": "6211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-5910000000-4b0a945fbf3ad4eaa566"}, "peaks": [[50.919998, 125.0], [51.339001, 125.0], [59.012901, 554.0], [60.731602, 147.0], [60.763401, 111.0], [64.660301, 125.0], [71.013, 585.0], [73.028397, 210.0], [75.582199, 140.0], [79.8769, 118.0], [85.028, 199.0], [89.023499, 613.0], [101.023499, 725.0], [113.023598, 675.0], [119.034599, 143.0], [128.034195, 681.0], [131.034393, 518.0], [131.070404, 999.0], [136.026703, 146.0], [140.654297, 132.0], [161.044601, 244.0], [184.0923, 131.0], [191.055695, 368.0], [194.340698, 142.0], [221.066498, 319.0], [234.532303, 142.0], [263.076813, 213.0], [323.098907, 261.0], [587.184387, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 336.142 Da; putative annotation: N/A; putative formula: C14H24O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327751", "EXTRACTSCAN": "6212", "SCANS": "6212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5972000000-35ae6355497b8c557f3c"}, "peaks": [[50.804298, 26.0], [59.0126, 160.0], [64.891502, 25.0], [71.012802, 262.0], [85.028503, 98.0], [87.007797, 42.0], [89.023399, 208.0], [101.023499, 90.0], [113.0233, 110.0], [114.054901, 75.0], [128.0345, 317.0], [131.033997, 440.0], [141.431595, 30.0], [144.179199, 30.0], [146.045395, 58.0], [149.044403, 42.0], [159.492599, 31.0], [171.076996, 38.0], [173.092606, 54.0], [185.055496, 33.0], [186.060593, 37.0], [192.627701, 28.0], [221.102707, 999.0], [221.501694, 46.0], [225.567902, 35.0], [235.195801, 29.0], [243.0979, 37.0], [281.283508, 33.0], [294.124908, 29.0], [299.139893, 31.0], [353.146088, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 376.1482 Da; putative annotation: N/A; putative formula: C15H24N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327752", "EXTRACTSCAN": "6213", "SCANS": "6213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9810000000-01c566be4614ab67f7e3"}, "peaks": [[59.012798, 356.0], [71.012703, 214.0], [89.023399, 999.0], [96.968498, 204.0], [97.028503, 113.0], [101.023499, 213.0], [113.023499, 187.0], [116.070602, 115.0], [119.033798, 240.0], [128.0345, 171.0], [131.035004, 106.0], [141.018494, 141.0], [161.044601, 191.0], [173.775497, 92.0], [177.066406, 113.0], [179.055695, 306.0], [251.077499, 225.0], [282.78421, 113.0], [339.114685, 138.0], [451.098297, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 338.1974 Da; putative annotation: N/A; putative formula: C14H31N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327753", "EXTRACTSCAN": "6214", "SCANS": "6214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7r-7905200000-28fd2867fedc17e1cd6b"}, "peaks": [[59.012798, 233.0], [71.013, 511.0], [74.023399, 124.0], [75.401001, 128.0], [79.091797, 97.0], [85.028297, 152.0], [87.0084, 103.0], [89.023399, 617.0], [101.023499, 147.0], [104.246101, 104.0], [113.0233, 228.0], [128.034698, 648.0], [131.034302, 588.0], [164.438004, 132.0], [171.076599, 122.0], [177.076401, 550.0], [309.118195, 999.0], [335.188904, 116.0], [381.177307, 252.0], [399.187012, 178.0], [441.158813, 112.0], [443.215607, 245.0], [449.165497, 106.0], [487.134491, 131.0], [487.245514, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327754", "EXTRACTSCAN": "6215", "SCANS": "6215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jb9-0930000000-8aad53a2ced704dc5498"}, "peaks": [[81.034203, 36.0], [95.050102, 17.0], [108.021698, 344.0], [109.029602, 17.0], [123.045303, 633.0], [123.081497, 30.0], [135.009094, 11.0], [135.045502, 11.0], [152.011703, 950.0], [167.035202, 725.0], [167.071594, 38.0], [167.107895, 19.0], [179.035202, 13.0], [193.014603, 20.0], [196.001602, 110.0], [211.025101, 999.0], [211.060394, 40.0], [211.096603, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 168.0421 Da; putative annotation: N/A; putative formula: C8H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327755", "EXTRACTSCAN": "6216", "SCANS": "6216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4900000000-773197f3030c2d0ad0f0"}, "peaks": [[57.033901, 27.0], [59.0131, 223.0], [71.013298, 170.0], [72.992599, 69.0], [75.0084, 171.0], [79.956902, 156.0], [85.024399, 27.0], [85.029099, 561.0], [87.008301, 73.0], [87.044701, 54.0], [89.024002, 33.0], [95.013603, 197.0], [96.960098, 126.0], [97.028999, 20.0], [99.008499, 221.0], [103.003601, 72.0], [109.029503, 175.0], [113.024498, 999.0], [115.0037, 62.0], [117.0196, 86.0], [123.045303, 473.0], [124.007599, 60.0], [124.049103, 19.0], [128.035904, 21.0], [129.019501, 59.0], [131.035294, 35.0], [135.045303, 60.0], [139.040405, 21.0], [149.987106, 103.0], [152.011597, 97.0], [157.014404, 34.0], [167.034897, 325.0], [167.071503, 85.0], [175.024506, 150.0], [180.031296, 20.0], [188.000107, 175.0], [188.969498, 28.0], [188.986298, 718.0], [189.002594, 30.0], [193.034607, 28.0], [193.049896, 21.0], [208.065796, 22.0], [210.968094, 120.0], [211.059296, 19.0], [230.043503, 64.0], [264.050903, 20.0], [282.078613, 68.0], [299.076294, 27.0], [308.081909, 33.0], [326.068604, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 164.0367 Da; putative annotation: N/A; putative formula: C3H8N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327756", "EXTRACTSCAN": "6217", "SCANS": "6217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rr9-9610000000-e7d990e3321abfa7e12f"}, "peaks": [[55.018902, 47.0], [57.034599, 26.0], [58.006001, 72.0], [59.006699, 11.0], [59.013901, 999.0], [59.017502, 14.0], [59.022598, 11.0], [66.034897, 10.0], [71.014, 643.0], [72.993202, 100.0], [73.029701, 42.0], [83.013802, 35.0], [85.029602, 124.0], [87.008797, 40.0], [89.018097, 12.0], [89.024498, 615.0], [89.029404, 11.0], [91.040199, 77.0], [95.014099, 34.0], [99.008499, 11.0], [101.024498, 449.0], [113.024498, 232.0], [114.056099, 463.0], [116.0718, 481.0], [119.035103, 297.0], [124.040398, 38.0], [125.024101, 10.0], [131.035095, 33.0], [143.035004, 51.0], [149.0457, 28.0], [161.0457, 65.0], [179.050705, 109.0], [215.983505, 11.0], [253.060699, 324.0], [253.086395, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Oxoprosta-10,12Z,14E-trienoic acid (delta mass: 32.0271 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327757", "EXTRACTSCAN": "6218", "SCANS": "6218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0059000000-b985576d017a4737cb10"}, "peaks": [[95.050102, 11.0], [109.066002, 11.0], [113.097298, 18.0], [163.113007, 15.0], [177.128601, 10.0], [191.108093, 11.0], [191.144394, 24.0], [193.160202, 11.0], [206.1315, 14.0], [209.118805, 13.0], [219.140396, 39.0], [219.175507, 78.0], [221.118805, 18.0], [223.134293, 89.0], [235.134399, 50.0], [245.191193, 11.0], [255.212494, 13.0], [271.207306, 12.0], [273.2229, 466.0], [275.202393, 12.0], [278.15271, 10.0], [299.202087, 22.0], [317.212799, 999.0], [334.21579, 236.0], [349.201294, 11.0], [349.239014, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 294.1248 Da; putative annotation: N/A; putative formula: C11H22N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D5_Tomato_170406203147:scan:1397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327758", "EXTRACTSCAN": "6219", "SCANS": "6219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9222500000-2eab4229c8008f6cb1eb"}, "peaks": [[55.018002, 11.0], [57.0341, 48.0], [59.013302, 632.0], [68.995499, 10.0], [71.013298, 366.0], [72.9925, 30.0], [73.029099, 45.0], [83.013496, 28.0], [83.0494, 37.0], [85.028999, 101.0], [87.008301, 42.0], [87.044502, 14.0], [89.0186, 10.0], [89.024498, 266.0], [93.034103, 24.0], [95.013397, 23.0], [99.0084, 37.0], [99.044899, 67.0], [101.017601, 10.0], [101.024597, 263.0], [112.985901, 31.0], [113.024902, 125.0], [119.034897, 75.0], [161.025101, 13.0], [167.0336, 24.0], [211.077393, 36.0], [213.093002, 35.0], [223.075897, 11.0], [225.093094, 13.0], [235.077606, 14.0], [265.120209, 18.0], [273.074799, 26.0], [293.11911, 341.0], [311.130707, 364.0], [311.167389, 11.0], [313.144409, 87.0], [473.183014, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 236.1416 Da; putative annotation: N/A; putative formula: C14H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S6:scan:3279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327759", "EXTRACTSCAN": "6220", "SCANS": "6220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9300300000-cc489972f2eee500da5b"}, "peaks": [[51.478199, 42.0], [59.012402, 999.0], [60.015701, 59.0], [61.9869, 64.0], [62.069199, 47.0], [71.012398, 222.0], [85.028198, 56.0], [89.022903, 207.0], [99.408302, 63.0], [99.572701, 44.0], [100.343399, 46.0], [101.023102, 75.0], [111.124802, 46.0], [113.023003, 96.0], [119.033501, 78.0], [153.018097, 100.0], [161.044998, 100.0], [163.513504, 51.0], [179.055099, 202.0], [415.192413, 746.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrogallol - 40.0 eV (delta mass: 41.9742 Da; putative annotation: N/A; putative formula: CH-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "166.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegc:scan:2608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327760", "EXTRACTSCAN": "6221", "SCANS": "6221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5900000000-676ca7d6669e12324752"}, "peaks": [[67.018501, 71.0], [69.034203, 241.0], [79.0187, 45.0], [79.957199, 21.0], [81.034401, 29.0], [83.013702, 28.0], [85.029404, 10.0], [95.013802, 145.0], [97.029503, 135.0], [107.013802, 11.0], [108.045502, 11.0], [123.008904, 46.0], [124.016602, 84.0], [125.024399, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 215.0551 Da; putative annotation: N/A; putative formula: C8H13N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:4972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327761", "EXTRACTSCAN": "6222", "SCANS": "6222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1938000000-4d71db86207bbd87ebc3"}, "peaks": [[52.136398, 35.0], [66.372902, 33.0], [74.024597, 76.0], [99.056503, 52.0], [128.035507, 277.0], [143.046295, 456.0], [146.045898, 55.0], [153.066406, 35.0], [160.007507, 133.0], [177.033905, 70.0], [179.046204, 110.0], [210.088303, 103.0], [254.078003, 113.0], [272.088593, 210.0], [288.067413, 58.0], [306.076508, 999.0], [306.114685, 74.0], [485.88031, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 284.0892 Da; putative annotation: N/A; putative formula: C13H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_A:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327762", "EXTRACTSCAN": "6223", "SCANS": "6223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-5940000000-1049de03aaf2f0324c75"}, "peaks": [[57.033699, 25.0], [59.012901, 158.0], [71.013, 57.0], [72.992302, 13.0], [73.028702, 11.0], [75.008003, 122.0], [85.0289, 355.0], [87.008301, 48.0], [89.023903, 30.0], [95.013397, 132.0], [99.0084, 145.0], [103.003502, 73.0], [107.050003, 232.0], [111.008598, 13.0], [113.0243, 999.0], [114.027702, 25.0], [115.003502, 43.0], [117.019203, 74.0], [129.019302, 62.0], [157.013901, 29.0], [175.024704, 232.0], [265.071808, 27.0], [283.082214, 894.0], [284.08551, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 203.9624 Da; putative annotation: N/A; putative formula: C10H5O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_E4_n:scan:25", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327763", "EXTRACTSCAN": "6224", "SCANS": "6224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-1940000000-4b528d86e20e0900f3a2"}, "peaks": [[53.9011, 22.0], [56.4328, 21.0], [57.732101, 23.0], [61.230099, 25.0], [68.9431, 26.0], [70.143204, 22.0], [78.654503, 25.0], [84.370003, 27.0], [84.766899, 25.0], [93.033203, 136.0], [102.291603, 26.0], [111.0438, 161.0], [112.984596, 84.0], [113.896599, 31.0], [125.560204, 25.0], [133.391495, 25.0], [137.022995, 52.0], [143.0345, 41.0], [151.129303, 25.0], [155.034302, 110.0], [163.686996, 30.0], [172.966293, 33.0], [173.044601, 999.0], [190.109695, 36.0], [193.896606, 30.0], [212.911606, 30.0], [214.481903, 25.0], [228.144302, 29.0], [235.4767, 26.0], [241.032898, 729.0], [241.044296, 44.0], [341.214813, 27.0], [341.900787, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 374.1573 Da; putative annotation: N/A; putative formula: C15H14N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327764", "EXTRACTSCAN": "6225", "SCANS": "6225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aei-9600000000-e5d9720741d195343d83"}, "peaks": [[51.024799, 68.0], [56.871799, 67.0], [57.0345, 70.0], [59.013901, 999.0], [71.013901, 589.0], [72.993103, 76.0], [78.959099, 346.0], [79.208397, 77.0], [81.488297, 82.0], [85.029602, 143.0], [89.024498, 717.0], [91.462303, 137.0], [96.969704, 209.0], [99.008797, 109.0], [101.024399, 182.0], [107.013702, 132.0], [113.0243, 93.0], [124.016701, 174.0], [125.024399, 351.0], [125.060402, 102.0], [131.035004, 122.0], [136.220398, 101.0], [149.045395, 237.0], [169.013702, 110.0], [178.024506, 107.0], [183.102707, 953.0], [272.887512, 99.0], [309.662292, 99.0], [437.893799, 100.0], [463.127899, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoiberin CollisionEnergy:205060 (delta mass: 100.9507 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_57_st2a_Amb_6h_5ul_ddms2:scan:1080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327765", "EXTRACTSCAN": "6226", "SCANS": "6226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9110100000-9c1db1d3f72011d7e59b"}, "peaks": [[50.113899, 35.0], [50.7421, 39.0], [51.322201, 33.0], [61.987202, 75.0], [70.867897, 38.0], [74.859802, 39.0], [74.873398, 35.0], [74.989899, 225.0], [79.519203, 38.0], [79.9562, 174.0], [95.951103, 663.0], [96.9589, 999.0], [103.191002, 45.0], [104.576103, 43.0], [109.083, 37.0], [116.060997, 45.0], [135.131104, 43.0], [144.139999, 40.0], [166.691101, 40.0], [195.032196, 48.0], [195.753601, 47.0], [209.659698, 39.0], [215.649094, 40.0], [216.253998, 161.0], [279.230286, 41.0], [287.639404, 40.0], [303.475891, 62.0], [330.610687, 51.0], [358.027588, 88.0], [422.023895, 266.0], [431.323395, 47.0], [438.035889, 44.0], [443.487488, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 768.3243 Da; putative annotation: N/A; putative formula: C40H40N12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1095.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:10494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327766", "EXTRACTSCAN": "6227", "SCANS": "6227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4579110000-13030384a71f0e843fb8"}, "peaks": [[50.706902, 30.0], [54.223202, 24.0], [59.013, 31.0], [59.5812, 30.0], [63.2589, 25.0], [66.097099, 26.0], [71.013298, 48.0], [74.287598, 27.0], [75.020699, 27.0], [76.037201, 27.0], [83.049599, 206.0], [87.044601, 49.0], [89.0243, 34.0], [100.423401, 29.0], [101.0606, 34.0], [109.029503, 42.0], [109.8302, 31.0], [114.732399, 35.0], [121.029297, 333.0], [136.234299, 32.0], [147.045303, 88.0], [170.082794, 33.0], [179.071594, 101.0], [205.086807, 852.0], [206.090698, 115.0], [209.970093, 32.0], [218.568298, 36.0], [258.802795, 32.0], [327.123688, 999.0], [328.127014, 191.0], [356.497589, 31.0], [364.033691, 35.0], [374.292786, 31.0], [420.756989, 39.0], [449.415985, 33.0], [459.165894, 72.0], [547.219482, 154.0], [602.245117, 44.0], [635.80542, 36.0], [775.660278, 46.0], [790.169678, 47.0], [797.204285, 40.0], [890.225403, 40.0], [966.515503, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 186.0527 Da; putative annotation: N/A; putative formula: C8H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_10LM_BESC-133-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run63:scan:2358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327767", "EXTRACTSCAN": "6228", "SCANS": "6228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0500091000-9820c381c9d0dffe8716"}, "peaks": [[83.050102, 51.0], [109.029503, 38.0], [111.045097, 85.0], [121.029503, 447.0], [123.045097, 80.0], [137.024399, 114.0], [155.035004, 117.0], [157.050598, 104.0], [179.056198, 15.0], [202.078796, 31.0], [343.285492, 13.0], [389.124512, 12.0], [405.11911, 74.0], [421.114105, 13.0], [487.327911, 22.0], [505.338013, 723.0], [527.155579, 999.0], [545.165588, 19.0], [667.202026, 286.0], [667.390381, 83.0], [713.206787, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 231.1903 Da; putative annotation: N/A; putative formula: C10H25N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327768", "EXTRACTSCAN": "6229", "SCANS": "6229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-0090000000-f2bbb10abc05d4da60a2"}, "peaks": [[78.958504, 115.0], [96.969597, 185.0], [138.980194, 107.0], [139.983002, 27.0], [168.076401, 23.0], [186.088501, 28.0], [211.000595, 409.0], [211.018204, 22.0], [212.004303, 416.0], [228.983002, 13.0], [229.011597, 999.0], [230.014694, 980.0], [362.047913, 56.0], [386.170898, 115.0], [398.157715, 18.0], [416.180511, 64.0], [418.002106, 18.0], [430.196991, 37.0], [460.01651, 53.0], [460.037201, 39.0], [460.199799, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 152.9874 Da; putative annotation: N/A; putative formula: C6H3NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:3396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327769", "EXTRACTSCAN": "6230", "SCANS": "6230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0940300000-a5b572ad4dfbc8dc997a"}, "peaks": [[78.9599, 41.0], [96.970497, 87.0], [106.980698, 22.0], [124.009399, 24.0], [134.048599, 45.0], [135.0327, 50.0], [136.026001, 33.0], [152.002701, 999.0], [158.925095, 67.0], [160.931396, 108.0], [177.039902, 71.0], [256.997314, 23.0], [257.012604, 34.0], [275.017212, 600.0], [408.017303, 57.0], [410.004211, 14.0], [410.031403, 29.0], [428.022705, 390.0], [428.077209, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 120.0753 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:1454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327770", "EXTRACTSCAN": "6231", "SCANS": "6231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-3291000000-777f8b8b41302fdeb778"}, "peaks": [[78.958397, 117.0], [96.9683, 268.0], [138.979294, 30.0], [168.990097, 33.0], [198.914703, 123.0], [199.001007, 111.0], [199.011795, 24.0], [259.020996, 999.0], [360.961212, 16.0], [378.962311, 50.0], [378.99881, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 251.9432 Da; putative annotation: N/A; putative formula: C5H5N2O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.979000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_B:scan:2874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327771", "EXTRACTSCAN": "6232", "SCANS": "6232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vx-6900000000-bc1b8aa0e67852d00321"}, "peaks": [[51.315498, 40.0], [59.012402, 483.0], [71.012398, 268.0], [72.348297, 41.0], [72.9916, 586.0], [73.028198, 181.0], [75.867401, 34.0], [85.028099, 251.0], [86.9562, 36.0], [89.023102, 252.0], [96.126404, 41.0], [101.023102, 189.0], [103.002296, 305.0], [113.023102, 829.0], [118.9916, 170.0], [119.015999, 235.0], [131.033905, 224.0], [133.013397, 72.0], [163.023895, 55.0], [175.023697, 45.0], [193.034805, 999.0], [234.544403, 39.0], [268.927002, 44.0], [344.034393, 48.0], [427.286987, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-DEOXYURIDINE CollisionEnergy:102040 (delta mass: 228.075 Da; putative annotation: N/A; putative formula: C11H19O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_D:scan:668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327772", "EXTRACTSCAN": "6233", "SCANS": "6233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0950000000-24393089b273af5d8493"}, "peaks": [[71.965302, 21.0], [94.028397, 137.0], [111.0186, 49.0], [112.0392, 11.0], [119.015503, 25.0], [136.039307, 121.0], [137.0345, 32.0], [148.061798, 204.0], [184.060699, 999.0], [185.064102, 29.0], [227.0672, 939.0], [228.069901, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 222.0742 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:7744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327773", "EXTRACTSCAN": "6234", "SCANS": "6234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-9841000000-fb69f5deb0881ac2197f"}, "peaks": [[50.519001, 102.0], [56.844601, 91.0], [59.013599, 623.0], [71.013802, 763.0], [73.029404, 129.0], [73.496597, 111.0], [81.246101, 97.0], [85.029404, 165.0], [88.111702, 99.0], [89.0243, 424.0], [97.029297, 163.0], [101.024101, 999.0], [113.024399, 152.0], [157.975998, 111.0], [161.045303, 607.0], [179.055405, 896.0], [213.212204, 807.0], [221.066193, 523.0], [304.88739, 258.0], [341.110199, 111.0], [383.121094, 206.0], [474.333008, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 322.0945 Da; putative annotation: N/A; putative formula: C20H19PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B4:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327774", "EXTRACTSCAN": "6235", "SCANS": "6235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5911010100-e9cdbeb328ded0314e7c"}, "peaks": [[59.014, 125.0], [64.199799, 21.0], [71.014099, 302.0], [72.993401, 31.0], [73.029701, 317.0], [75.009003, 49.0], [80.9655, 25.0], [81.035202, 26.0], [83.014099, 89.0], [85.029701, 142.0], [87.0093, 65.0], [89.024803, 291.0], [95.014999, 40.0], [97.0299, 256.0], [99.008797, 46.0], [100.040703, 45.0], [101.024803, 640.0], [113.024902, 382.0], [113.034798, 23.0], [115.040802, 88.0], [119.0354, 107.0], [125.025002, 169.0], [129.019897, 28.0], [131.035706, 79.0], [141.021103, 23.0], [143.0354, 242.0], [154.050995, 21.0], [159.030502, 38.0], [161.046204, 999.0], [179.0569, 336.0], [179.102402, 22.0], [221.067001, 180.0], [245.067596, 34.0], [263.078613, 156.0], [305.085388, 24.0], [323.100006, 103.0], [341.110687, 186.0], [365.108795, 44.0], [383.11911, 260.0], [425.133514, 132.0], [485.150391, 126.0], [503.161285, 87.0], [545.173584, 262.0], [569.182007, 33.0], [587.183777, 222.0], [647.207825, 277.0], [665.217224, 29.0], [707.228088, 406.0], [749.237183, 110.0], [987.323975, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 315.922 Da; putative annotation: N/A; putative formula: C8H12OS6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.947000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:5806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327775", "EXTRACTSCAN": "6236", "SCANS": "6236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3936100000-9c4ed2b580feecf76b8e"}, "peaks": [[54.157101, 19.0], [59.012402, 118.0], [59.923599, 19.0], [63.173199, 17.0], [71.012199, 27.0], [71.2425, 19.0], [75.007401, 53.0], [78.957497, 42.0], [85.027901, 206.0], [89.528801, 18.0], [95.012398, 94.0], [99.006897, 84.0], [103.002296, 54.0], [110.939598, 20.0], [112.9366, 121.0], [113.022598, 972.0], [113.910103, 23.0], [114.933403, 38.0], [115.002502, 27.0], [116.473999, 20.0], [117.017601, 30.0], [129.017303, 21.0], [140.989807, 17.0], [152.297302, 19.0], [175.022797, 337.0], [197.598495, 19.0], [220.151505, 25.0], [232.241104, 23.0], [286.970612, 40.0], [288.967804, 305.0], [289.002686, 29.0], [290.964996, 156.0], [322.94931, 70.0], [324.943512, 114.0], [325.94339, 22.0], [326.941986, 999.0], [348.923401, 27.0], [408.943207, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 60.0181 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:8878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327776", "EXTRACTSCAN": "6237", "SCANS": "6237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pic-9622100000-d7c6e2193b1b5ab5cf19"}, "peaks": [[55.127201, 24.0], [59.012299, 999.0], [60.2533, 27.0], [61.986801, 25.0], [71.012299, 342.0], [72.991501, 300.0], [73.028198, 69.0], [74.022903, 28.0], [75.007202, 77.0], [78.957497, 23.0], [79.955902, 47.0], [80.963997, 32.0], [81.181503, 22.0], [85.027901, 155.0], [87.007301, 77.0], [89.022797, 546.0], [89.622299, 26.0], [99.330399, 24.0], [100.840698, 29.0], [101.022598, 300.0], [103.002296, 99.0], [104.608498, 26.0], [113.022697, 404.0], [119.033096, 263.0], [129.017105, 30.0], [131.033096, 85.0], [133.963501, 30.0], [141.015106, 208.0], [143.033798, 36.0], [154.995102, 201.0], [161.043793, 69.0], [179.054001, 166.0], [193.034302, 133.0], [194.980392, 77.0], [195.237198, 24.0], [221.153107, 76.0], [222.7565, 28.0], [225.148102, 55.0], [236.969803, 230.0], [236.992996, 146.0], [237.1091, 271.0], [259.10611, 25.0], [319.113007, 55.0], [341.107086, 660.0], [401.168488, 400.0], [401.223297, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 311.928 Da; putative annotation: N/A; putative formula: C4H8O10S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.953000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:5708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327777", "EXTRACTSCAN": "6238", "SCANS": "6238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-3926100000-faece4d0bc2fda096c34"}, "peaks": [[57.0331, 17.0], [59.012299, 89.0], [71.012398, 16.0], [75.007103, 44.0], [78.957901, 11.0], [85.027901, 163.0], [87.007202, 19.0], [89.022903, 11.0], [95.012001, 83.0], [99.007202, 61.0], [103.001801, 54.0], [110.939201, 163.0], [110.947304, 14.0], [113.022598, 771.0], [115.002403, 11.0], [116.971001, 13.0], [117.0177, 22.0], [128.0336, 11.0], [129.0177, 19.0], [141.015503, 12.0], [152.9944, 11.0], [157.012299, 23.0], [175.022797, 328.0], [286.970795, 433.0], [322.947693, 999.0], [323.951111, 19.0], [344.928314, 14.0], [404.948792, 300.0], [426.906586, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 203.0147 Da; putative annotation: N/A; putative formula: C9H5N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327778", "EXTRACTSCAN": "6239", "SCANS": "6239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006z-4910000000-b606a7f96c43eaa3de52"}, "peaks": [[57.973999, 30.0], [59.012299, 221.0], [64.950897, 47.0], [69.044197, 56.0], [71.012299, 113.0], [72.991501, 260.0], [73.027901, 64.0], [74.005402, 448.0], [78.957497, 213.0], [80.963402, 35.0], [85.027802, 85.0], [86.023003, 173.0], [89.022598, 116.0], [95.0233, 142.0], [96.967903, 495.0], [100.038498, 30.0], [101.022598, 115.0], [103.001999, 127.0], [111.091003, 233.0], [113.022697, 299.0], [113.033501, 42.0], [114.017799, 65.0], [124.0056, 257.0], [128.033493, 69.0], [129.0177, 35.0], [131.033005, 115.0], [133.012604, 77.0], [135.054199, 70.0], [137.070007, 127.0], [146.043503, 70.0], [151.982697, 366.0], [155.080597, 461.0], [157.012497, 30.0], [163.022705, 33.0], [166.973694, 37.0], [175.022797, 57.0], [177.031799, 46.0], [181.060196, 284.0], [193.033493, 999.0], [199.070496, 504.0], [213.031799, 36.0], [220.019394, 60.0], [221.296097, 32.0], [225.049896, 430.0], [243.060394, 40.0], [259.038513, 46.0], [271.998291, 232.0], [322.040802, 28.0], [335.071686, 45.0], [396.095795, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of aloesin (delta mass: 394.1257 Da; putative annotation: N/A; putative formula: C13H23N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_RA8_01_3154:scan:156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327779", "EXTRACTSCAN": "6240", "SCANS": "6240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0098000000-e9a45ae17e1ac0d44c3a"}, "peaks": [[75.365601, 14.0], [189.053406, 20.0], [194.3629, 12.0], [203.062607, 50.0], [204.076706, 25.0], [213.0616, 17.0], [231.067307, 129.0], [234.047501, 21.0], [245.078201, 125.0], [261.074402, 12.0], [273.075989, 787.0], [274.084015, 50.0], [285.069611, 16.0], [303.094788, 25.0], [315.080292, 18.0], [315.474213, 12.0], [324.173492, 13.0], [388.820007, 13.0], [392.295013, 13.0], [392.531799, 20.0], [392.573303, 11.0], [393.11911, 999.0], [394.119293, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Apigenin 7-glucuronide (delta mass: 446.0829 Da; putative annotation: N/A; putative formula: C18H18N6O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "891.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_RE10_01_2999:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327780", "EXTRACTSCAN": "6241", "SCANS": "6241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0250900010-6bfeb52c46178857c868"}, "peaks": [[99.013397, 32.0], [103.004303, 27.0], [113.026398, 146.0], [175.024902, 138.0], [269.047485, 664.0], [270.051086, 15.0], [445.079987, 999.0], [446.078491, 85.0], [891.164673, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 485.1002 Da; putative annotation: N/A; putative formula: C31H20NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "968.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E3_GE3_01_3125:scan:152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327781", "EXTRACTSCAN": "6242", "SCANS": "6242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-0651920050-ad4022ef871690d6199c"}, "peaks": [[95.011902, 15.0], [114.973198, 17.0], [125.0233, 105.0], [136.988998, 21.0], [143.031097, 17.0], [151.002304, 44.0], [167.999695, 32.0], [169.013794, 735.0], [184.038193, 20.0], [187.029297, 16.0], [199.093002, 16.0], [211.023605, 262.0], [212.027298, 21.0], [226.917801, 15.0], [241.0345, 64.0], [245.926407, 15.0], [271.044403, 443.0], [281.936401, 60.0], [313.056396, 140.0], [314.07019, 17.0], [315.949005, 19.0], [331.070007, 76.0], [332.071289, 29.0], [353.931702, 23.0], [411.945007, 15.0], [413.960693, 37.0], [431.954803, 63.0], [432.949188, 14.0], [432.983612, 15.0], [446.935303, 22.0], [446.969391, 18.0], [469.950409, 30.0], [483.079498, 999.0], [483.164703, 16.0], [484.083008, 124.0], [485.091309, 26.0], [487.927887, 14.0], [497.991302, 17.0], [503.959686, 59.0], [509.961487, 30.0], [523.955078, 64.0], [543.69812, 23.0], [543.963684, 201.0], [544.963074, 75.0], [593.960205, 17.0], [718.963928, 15.0], [735.91333, 15.0], [785.993408, 83.0], [805.992371, 740.0], [806.989319, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380464-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (delta mass: 260.0953 Da; putative annotation: N/A; putative formula: C17H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_RG4_01_3007:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327782", "EXTRACTSCAN": "6243", "SCANS": "6243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0168300900-a24dd3c9a9e3e917de68"}, "peaks": [[109.949898, 38.0], [148.019196, 12.0], [151.001404, 43.0], [155.669601, 24.0], [163.005005, 13.0], [175.005096, 18.0], [200.050293, 26.0], [205.010406, 25.0], [227.030701, 26.0], [229.047501, 23.0], [243.0242, 31.0], [246.591293, 10.0], [255.029007, 35.0], [269.046906, 22.0], [271.024292, 66.0], [272.047913, 49.0], [298.121704, 11.0], [299.020508, 564.0], [299.461914, 18.0], [300.028198, 123.0], [301.035492, 962.0], [301.947601, 16.0], [302.041595, 30.0], [313.036591, 26.0], [325.037109, 13.0], [343.048004, 13.0], [354.132507, 11.0], [363.013885, 16.0], [403.044891, 22.0], [428.913086, 12.0], [462.087494, 115.0], [462.529602, 18.0], [463.088104, 254.0], [464.061401, 22.0], [565.1745, 12.0], [609.132812, 71.0], [610.11499, 19.0], [610.175293, 14.0], [770.28363, 12.0], [770.557617, 11.0], [771.197815, 999.0], [771.368286, 26.0], [772.207825, 190.0], [773.247009, 35.0], [799.147217, 23.0], [1031.543823, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 255.0117 Da; putative annotation: N/A; putative formula: C10H10NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327783", "EXTRACTSCAN": "6244", "SCANS": "6244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0191400000-bfca4877b21aa476ac87"}, "peaks": [[59.013901, 20.0], [72.993103, 25.0], [79.044601, 11.0], [80.965202, 12.0], [81.034798, 12.0], [86.009697, 12.0], [87.485802, 11.0], [96.156097, 14.0], [97.047997, 12.0], [112.033699, 13.0], [112.796997, 17.0], [113.024498, 17.0], [147.677597, 14.0], [149.164398, 13.0], [151.076401, 15.0], [152.730392, 14.0], [152.741806, 16.0], [152.798401, 14.0], [152.823395, 13.0], [191.106995, 16.0], [193.086899, 15.0], [202.068497, 11.0], [202.078705, 999.0], [203.082397, 131.0], [219.103394, 14.0], [221.654099, 12.0], [328.43869, 18.0], [351.109009, 24.0], [351.801086, 14.0], [369.120514, 34.0], [382.152893, 14.0], [391.983398, 14.0], [395.099304, 26.0], [395.132294, 27.0], [413.109589, 54.0], [413.139801, 23.0], [439.088989, 47.0], [439.127594, 31.0], [457.097504, 219.0], [457.13269, 220.0], [457.173798, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 427.1753 Da; putative annotation: N/A; putative formula: C23H29N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "602.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327784", "EXTRACTSCAN": "6245", "SCANS": "6245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-1913000000-956363a837c0f5a3d351"}, "peaks": [[52.944302, 34.0], [55.8951, 38.0], [59.0135, 72.0], [67.767197, 42.0], [85.029297, 161.0], [95.013901, 71.0], [99.009003, 61.0], [103.003601, 114.0], [113.016998, 87.0], [113.024399, 999.0], [117.019203, 41.0], [117.609596, 50.0], [126.432602, 43.0], [129.018997, 41.0], [139.924103, 43.0], [145.062195, 194.0], [157.012405, 54.0], [162.055893, 293.0], [175.024597, 456.0], [225.483093, 43.0], [259.933289, 48.0], [263.104004, 262.0], [264.256287, 48.0], [335.827087, 59.0], [338.088715, 890.0], [360.067902, 55.0], [402.755402, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 350.2097 Da; putative annotation: N/A; putative formula: C13H30N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327785", "EXTRACTSCAN": "6246", "SCANS": "6246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2609000000-b9d2ff2dbf9d9d66ae0d"}, "peaks": [[59.013599, 41.0], [71.013702, 34.0], [75.008698, 24.0], [85.029404, 95.0], [95.013802, 38.0], [99.008698, 35.0], [103.003601, 34.0], [113.024399, 440.0], [115.003403, 12.0], [117.019203, 16.0], [129.019104, 13.0], [175.024704, 235.0], [349.201996, 999.0], [525.23291, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 183.0539 Da; putative annotation: N/A; putative formula: C9H13NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327786", "EXTRACTSCAN": "6247", "SCANS": "6247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1900000000-842ea442a0cf0e880814"}, "peaks": [[51.461201, 44.0], [53.591301, 43.0], [60.550301, 46.0], [73.029099, 77.0], [74.358101, 51.0], [78.985603, 77.0], [89.0242, 154.0], [97.029198, 110.0], [101.024101, 315.0], [109.522499, 55.0], [113.024597, 72.0], [113.258003, 57.0], [115.039902, 57.0], [119.034897, 118.0], [138.056107, 193.0], [143.035004, 164.0], [161.045303, 999.0], [169.744507, 53.0], [179.055603, 409.0], [180.034195, 106.0], [182.014206, 314.0], [182.029205, 136.0], [182.047394, 476.0], [221.066803, 168.0], [263.076294, 78.0], [311.01889, 61.0], [312.994293, 62.0], [341.109009, 123.0], [495.100586, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 44.0836 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:9623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327787", "EXTRACTSCAN": "6248", "SCANS": "6248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-6d50c4b51e11a06394bc"}, "peaks": [[99.0812, 609.0], [111.080002, 86.0], [127.083, 184.0], [129.094894, 93.0], [184.056, 443.0], [185.058197, 999.0], [185.1241, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 351.1431 Da; putative annotation: N/A; putative formula: C16H21N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "560.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:1373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327788", "EXTRACTSCAN": "6249", "SCANS": "6249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7900100000-4088894c38546adbbd78"}, "peaks": [[57.0336, 59.0], [59.013, 47.0], [65.175797, 34.0], [67.968597, 39.0], [74.113297, 38.0], [74.4235, 33.0], [85.028503, 999.0], [108.914803, 34.0], [129.018402, 123.0], [144.728806, 42.0], [147.029205, 253.0], [149.627594, 34.0], [173.008698, 37.0], [174.198395, 37.0], [190.506897, 36.0], [191.018997, 843.0], [199.778107, 34.0], [219.473206, 41.0], [443.093414, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 194.0218 Da; putative annotation: N/A; putative formula: C9H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:3292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327789", "EXTRACTSCAN": "6250", "SCANS": "6250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8932000000-ab8e4645f6033bd2cb27"}, "peaks": [[51.0191, 72.0], [53.18, 71.0], [54.974899, 67.0], [57.033401, 87.0], [59.012699, 84.0], [63.8997, 74.0], [70.548897, 76.0], [73.007103, 71.0], [74.023804, 102.0], [74.137398, 65.0], [74.778999, 69.0], [78.958, 81.0], [85.028503, 999.0], [85.378899, 82.0], [96.959198, 95.0], [112.388802, 77.0], [115.356499, 91.0], [118.521103, 71.0], [123.007599, 86.0], [127.161499, 79.0], [129.018494, 144.0], [137.022598, 83.0], [147.029007, 132.0], [149.023407, 397.0], [158.924606, 140.0], [184.108505, 94.0], [186.204498, 89.0], [191.018906, 356.0], [193.013397, 349.0], [209.029602, 229.0], [211.0242, 99.0], [217.072693, 122.0], [227.139404, 123.0], [243.6371, 73.0], [259.021088, 98.0], [259.533905, 73.0], [266.151611, 74.0], [303.509491, 153.0], [325.459412, 77.0], [341.182312, 202.0], [385.209198, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 264.0743 Da; putative annotation: N/A; putative formula: C12H12N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327790", "EXTRACTSCAN": "6251", "SCANS": "6251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052v-7892100000-a67b22e4c823809be1a0"}, "peaks": [[54.4632, 41.0], [57.033501, 94.0], [59.012699, 148.0], [67.279999, 46.0], [75.732002, 41.0], [84.020699, 50.0], [85.025497, 77.0], [85.028397, 999.0], [96.9589, 156.0], [98.954697, 167.0], [100.590401, 45.0], [100.932297, 71.0], [101.023102, 61.0], [102.128899, 46.0], [110.7407, 48.0], [115.439697, 39.0], [116.927399, 46.0], [121.893097, 45.0], [122.336197, 43.0], [129.018204, 139.0], [130.5504, 43.0], [145.027893, 52.0], [147.0289, 123.0], [158.937805, 82.0], [163.038498, 78.0], [178.050003, 53.0], [180.156097, 49.0], [187.0504, 170.0], [191.018906, 899.0], [202.979706, 88.0], [207.101395, 95.0], [209.029495, 938.0], [219.076904, 100.0], [219.101898, 63.0], [219.861206, 86.0], [246.970306, 417.0], [247.094299, 165.0], [263.066406, 170.0], [278.960388, 69.0], [289.106293, 56.0], [303.5047, 58.0], [358.271393, 47.0], [373.654907, 49.0], [374.980591, 94.0], [387.16571, 271.0], [391.267395, 46.0], [409.148712, 208.0], [422.2276, 53.0], [455.092896, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 163.0846 Da; putative annotation: N/A; putative formula: C6H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "666.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:1285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327791", "EXTRACTSCAN": "6252", "SCANS": "6252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7920060000-049457eae382025981eb"}, "peaks": [[59.012798, 194.0], [66.735199, 65.0], [68.8564, 63.0], [71.012802, 128.0], [73.028297, 111.0], [74.254601, 56.0], [75.798599, 60.0], [75.801498, 69.0], [81.779404, 65.0], [83.423401, 60.0], [83.820396, 63.0], [88.171204, 79.0], [89.0233, 299.0], [101.023399, 262.0], [105.321198, 62.0], [109.564903, 69.0], [113.023201, 226.0], [119.033997, 161.0], [143.033707, 102.0], [161.0448, 277.0], [179.055405, 359.0], [221.066299, 327.0], [225.752701, 74.0], [317.382812, 65.0], [355.189514, 70.0], [503.161407, 999.0], [530.327576, 67.0], [571.007874, 72.0], [666.216797, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 388.2806 Da; putative annotation: N/A; putative formula: C18H40N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "708.467000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327792", "EXTRACTSCAN": "6253", "SCANS": "6253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0709000000-8390d42b715c2a366289"}, "peaks": [[126.091103, 13.0], [130.086197, 51.0], [161.0961, 20.0], [163.111801, 777.0], [164.115005, 18.0], [191.106705, 19.0], [276.062805, 11.0], [276.196991, 82.0], [320.186798, 999.0], [321.189392, 25.0], [322.194, 11.0], [387.170105, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 472.1599 Da; putative annotation: N/A; putative formula: C23H36O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327793", "EXTRACTSCAN": "6254", "SCANS": "6254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1900000000-f1e0681bd71336e3437c"}, "peaks": [[80.049004, 11.0], [81.033096, 62.0], [82.028297, 331.0], [83.048897, 13.0], [84.043999, 38.0], [85.028, 33.0], [92.049103, 44.0], [94.028297, 97.0], [95.012398, 16.0], [98.059601, 19.0], [107.036301, 40.0], [107.048798, 17.0], [108.044098, 801.0], [109.028198, 23.0], [110.023499, 25.0], [110.0597, 53.0], [111.043701, 16.0], [112.039001, 231.0], [124.039101, 68.0], [126.054901, 49.0], [134.023605, 12.0], [136.0392, 999.0], [143.033798, 12.0], [147.031403, 197.0], [154.050003, 10.0], [160.039505, 16.0], [164.016602, 10.0], [177.029694, 253.0], [189.029602, 18.0], [192.066193, 24.0], [198.0401, 209.0], [230.069107, 49.0], [260.067505, 37.0], [300.087006, 15.0], [360.098907, 20.0], [435.132599, 15.0], [453.141998, 50.0], [471.153015, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 370.0397 Da; putative annotation: N/A; putative formula: C22H11O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_112NEG:scan:5279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327794", "EXTRACTSCAN": "6255", "SCANS": "6255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3940100000-e1a95fe1ad1c8fc3da39"}, "peaks": [[58.094898, 11.0], [61.9888, 71.0], [68.903503, 10.0], [71.014397, 45.0], [71.955101, 11.0], [72.993599, 11.0], [75.0093, 37.0], [85.030296, 308.0], [87.009499, 24.0], [89.025398, 24.0], [95.014801, 165.0], [96.313599, 10.0], [99.009697, 84.0], [101.025299, 16.0], [103.004799, 57.0], [109.013, 25.0], [113.025497, 935.0], [114.230499, 13.0], [115.004601, 20.0], [117.0205, 28.0], [121.966599, 11.0], [129.020599, 24.0], [130.639206, 14.0], [131.036194, 17.0], [146.328796, 13.0], [150.039902, 190.0], [152.028793, 303.0], [157.016205, 12.0], [173.347702, 11.0], [175.026703, 349.0], [178.4104, 10.0], [193.037506, 167.0], [215.205399, 10.0], [219.727203, 10.0], [262.049286, 999.0], [306.039612, 39.0], [482.073395, 348.0], [544.286499, 37.0], [545.21283, 27.0], [545.29071, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ractopamine (delta mass: 43.0519 Da; putative annotation: N/A; putative formula: CH5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_A9:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327795", "EXTRACTSCAN": "6256", "SCANS": "6256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0409000000-e5dbe8ed3a9d905d7b2f"}, "peaks": [[97.065399, 21.0], [123.081398, 11.0], [125.097099, 300.0], [143.107605, 22.0], [155.107697, 29.0], [171.102707, 27.0], [173.118103, 132.0], [177.092697, 12.0], [178.0952, 11.0], [187.097504, 132.0], [197.118607, 11.0], [201.112, 29.0], [281.212097, 40.0], [299.165009, 78.0], [300.168488, 999.0], [325.203186, 35.0], [343.212494, 284.0], [343.248688, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 122.0736 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327796", "EXTRACTSCAN": "6257", "SCANS": "6257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kj-7910000000-bc35579157a2b8c67017"}, "peaks": [[57.034401, 60.0], [59.013699, 256.0], [67.019096, 11.0], [68.995697, 16.0], [71.013901, 142.0], [72.993202, 44.0], [73.029701, 25.0], [75.008797, 232.0], [85.029602, 576.0], [86.032898, 20.0], [87.008797, 98.0], [89.024498, 64.0], [95.014, 203.0], [99.008904, 239.0], [99.925797, 13.0], [101.024597, 23.0], [103.003799, 58.0], [103.920303, 14.0], [111.008797, 18.0], [112.985703, 58.0], [113.024597, 999.0], [114.027901, 51.0], [115.0037, 54.0], [116.928902, 22.0], [117.019402, 124.0], [121.066002, 496.0], [122.069298, 34.0], [125.097099, 12.0], [129.019501, 82.0], [139.004105, 16.0], [157.014404, 35.0], [163.061005, 26.0], [175.024994, 147.0], [182.955399, 12.0], [187.097702, 26.0], [228.013596, 30.0], [228.977798, 23.0], [261.134796, 31.0], [279.088715, 19.0], [297.098907, 255.0], [297.133514, 16.0], [297.2435, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Chlorounguinol (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:3163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327797", "EXTRACTSCAN": "6258", "SCANS": "6258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0109000000-7a05d323daeb3c7401bb"}, "peaks": [[51.3937, 20.0], [51.9263, 19.0], [53.710499, 21.0], [61.491402, 24.0], [77.606201, 24.0], [106.200798, 23.0], [117.151299, 24.0], [123.098297, 25.0], [157.004898, 51.0], [159.954803, 23.0], [182.984604, 41.0], [194.670197, 30.0], [251.146301, 23.0], [260.024414, 38.0], [267.102905, 46.0], [279.1008, 46.0], [295.096497, 43.0], [300.056885, 108.0], [303.042389, 348.0], [315.079193, 310.0], [323.09259, 50.0], [359.068909, 999.0], [374.606903, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 298.1789 Da; putative annotation: N/A; putative formula: C17H30S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327798", "EXTRACTSCAN": "6259", "SCANS": "6259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-9700200000-5c11de37a7eaa4fe70d6"}, "peaks": [[59.012501, 529.0], [68.166901, 121.0], [71.012497, 281.0], [72.988197, 156.0], [72.991402, 780.0], [73.028099, 202.0], [73.420197, 132.0], [82.8936, 160.0], [85.028198, 654.0], [85.231499, 126.0], [89.023102, 170.0], [97.983803, 165.0], [101.023003, 191.0], [103.002296, 414.0], [113.022903, 999.0], [125.245598, 145.0], [131.034302, 201.0], [131.147293, 145.0], [146.041901, 153.0], [193.034897, 548.0], [215.433304, 167.0], [408.498993, 175.0], [420.036102, 185.0], [486.5849, 185.0], [491.216003, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 344.2959 Da; putative annotation: N/A; putative formula: C19H41N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:10604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327799", "EXTRACTSCAN": "6260", "SCANS": "6260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6902010000-bda181fc59e157733469"}, "peaks": [[55.192699, 10.0], [57.034401, 44.0], [57.050598, 12.0], [59.013599, 137.0], [71.013603, 170.0], [72.992897, 153.0], [73.029404, 28.0], [75.008499, 67.0], [85.029297, 363.0], [87.008598, 29.0], [89.0242, 89.0], [95.013802, 87.0], [95.982803, 10.0], [99.008698, 21.0], [101.024399, 32.0], [103.003502, 45.0], [113.0243, 999.0], [115.003601, 75.0], [129.018997, 18.0], [131.034897, 42.0], [131.716293, 12.0], [133.014206, 140.0], [149.565201, 12.0], [157.013504, 26.0], [175.009293, 18.0], [175.024902, 242.0], [176.187302, 12.0], [193.035904, 58.0], [228.227097, 12.0], [297.281189, 14.0], [299.202789, 150.0], [325.1828, 33.0], [338.334412, 15.0], [343.192505, 196.0], [343.286804, 156.0], [519.230103, 38.0], [519.32373, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 580.0301 Da; putative annotation: N/A; putative formula: C32H20O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:5927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327800", "EXTRACTSCAN": "6261", "SCANS": "6261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-4923020000-e5a32ec4f1816d295a6e"}, "peaks": [[57.0331, 18.0], [58.334499, 14.0], [59.012402, 109.0], [63.014, 13.0], [71.012398, 31.0], [73.027702, 16.0], [74.023201, 288.0], [75.007301, 49.0], [80.782303, 24.0], [85.028, 243.0], [87.007004, 17.0], [95.0121, 125.0], [99.007004, 108.0], [103.0019, 55.0], [110.939301, 79.0], [112.936501, 145.0], [113.022697, 999.0], [114.025803, 27.0], [115.002403, 23.0], [117.017799, 42.0], [129.017593, 34.0], [157.012894, 25.0], [175.023102, 333.0], [192.064697, 179.0], [286.970886, 162.0], [288.968414, 303.0], [322.946594, 25.0], [324.94519, 625.0], [388.508911, 18.0], [407.118713, 47.0], [539.998901, 464.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-adenosyl-L-homocysteine CollisionEnergy:102040 (delta mass: 283.0867 Da; putative annotation: N/A; putative formula: C15H14N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "666.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:3441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327801", "EXTRACTSCAN": "6262", "SCANS": "6262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2904000000-256fb359d0d5b10ac6c3"}, "peaks": [[51.103199, 23.0], [62.322399, 21.0], [63.6492, 22.0], [64.468903, 24.0], [71.0121, 30.0], [74.989403, 31.0], [78.957603, 38.0], [80.776199, 32.0], [86.967003, 24.0], [86.989098, 40.0], [114.931999, 24.0], [129.598999, 26.0], [134.045303, 999.0], [135.028595, 36.0], [144.380295, 26.0], [148.177994, 24.0], [150.041, 34.0], [172.547897, 24.0], [188.036102, 62.0], [267.07309, 56.0], [282.079987, 25.0], [284.302795, 24.0], [383.111786, 586.0], [398.051086, 33.0], [405.72049, 25.0], [546.729126, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 440.2413 Da; putative annotation: N/A; putative formula: C18H33N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:12770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327802", "EXTRACTSCAN": "6263", "SCANS": "6263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-9751000000-3da25bc381722908c87f"}, "peaks": [[50.1828, 21.0], [50.4147, 16.0], [51.292702, 18.0], [51.420399, 22.0], [53.201401, 19.0], [59.013199, 450.0], [59.116199, 19.0], [60.016602, 19.0], [61.987701, 19.0], [62.040298, 20.0], [71.013397, 334.0], [72.1502, 21.0], [74.7901, 20.0], [77.100403, 24.0], [77.518501, 24.0], [77.800102, 23.0], [83.013496, 23.0], [85.029198, 30.0], [87.0084, 108.0], [89.0242, 772.0], [91.9142, 37.0], [101.0243, 382.0], [102.956703, 33.0], [112.985603, 92.0], [113.024498, 288.0], [116.575897, 30.0], [119.035004, 299.0], [125.024696, 24.0], [127.760101, 24.0], [131.034897, 30.0], [143.035004, 116.0], [152.996399, 26.0], [161.045395, 54.0], [179.056107, 203.0], [187.768906, 28.0], [244.794601, 22.0], [249.185898, 999.0], [250.189102, 193.0], [291.196503, 35.0], [312.254486, 32.0], [323.098602, 35.0], [341.108704, 177.0], [342.113007, 26.0], [355.437897, 29.0], [594.594421, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 310.214 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:11125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327803", "EXTRACTSCAN": "6264", "SCANS": "6264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c0-7923000000-f03e5b41f373d8becfb5"}, "peaks": [[51.001099, 111.0], [54.148399, 113.0], [56.481899, 124.0], [59.013, 468.0], [64.304001, 132.0], [66.665901, 121.0], [71.0131, 443.0], [73.028603, 145.0], [77.483498, 130.0], [84.911903, 154.0], [85.028999, 229.0], [89.024002, 521.0], [101.024101, 442.0], [112.985298, 213.0], [113.0243, 394.0], [115.8881, 177.0], [119.034798, 156.0], [125.0243, 180.0], [147.249695, 144.0], [174.955994, 494.0], [183.138901, 999.0], [184.319504, 174.0], [203.071503, 212.0], [215.250595, 171.0], [227.128693, 320.0], [231.412094, 161.0], [294.368103, 181.0], [327.217285, 724.0], [328.003815, 144.0], [328.220398, 230.0], [382.987488, 159.0], [394.730713, 145.0], [406.956604, 176.0], [564.114685, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 276.1208 Da; putative annotation: N/A; putative formula: C12H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:11017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327804", "EXTRACTSCAN": "6265", "SCANS": "6265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4769000000-99cc21d52fb002ea5c19"}, "peaks": [[55.729099, 36.0], [59.0131, 67.0], [71.013199, 51.0], [71.176498, 56.0], [78.464699, 50.0], [78.554802, 39.0], [78.759598, 40.0], [79.448502, 44.0], [83.049599, 241.0], [83.453903, 54.0], [97.643898, 42.0], [109.029503, 94.0], [109.8946, 39.0], [112.985703, 198.0], [113.024803, 47.0], [113.060898, 67.0], [121.029297, 246.0], [122.695396, 45.0], [135.045395, 67.0], [136.059204, 47.0], [142.2323, 42.0], [147.045395, 95.0], [167.901199, 45.0], [167.908295, 48.0], [169.014496, 85.0], [179.071396, 106.0], [179.491592, 42.0], [187.486404, 47.0], [203.071899, 50.0], [204.075806, 56.0], [205.086899, 839.0], [206.0905, 71.0], [275.019897, 45.0], [300.999207, 86.0], [302.003815, 51.0], [304.596313, 51.0], [320.101715, 45.0], [326.117798, 50.0], [327.123688, 999.0], [328.126587, 233.0], [378.653595, 47.0], [400.810913, 56.0], [415.535614, 61.0], [465.978607, 46.0], [574.565918, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 152.0108 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:8752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327805", "EXTRACTSCAN": "6266", "SCANS": "6266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4439010000-e30bcd3db2606d59036b"}, "peaks": [[51.5994, 81.0], [52.011398, 79.0], [53.805, 89.0], [54.645, 79.0], [56.810501, 73.0], [67.974701, 81.0], [68.475601, 80.0], [68.679802, 87.0], [73.278198, 77.0], [81.004898, 84.0], [82.868896, 113.0], [83.049698, 216.0], [89.024002, 114.0], [112.985703, 137.0], [121.029404, 227.0], [131.5327, 109.0], [137.6203, 100.0], [146.466705, 110.0], [169.014297, 285.0], [181.490005, 101.0], [189.226196, 98.0], [205.087006, 695.0], [206.090393, 107.0], [258.095001, 97.0], [300.028198, 321.0], [301.0354, 253.0], [323.501495, 99.0], [327.123688, 999.0], [328.126495, 195.0], [328.232605, 100.0], [338.827393, 96.0], [343.325806, 118.0], [356.605713, 107.0], [477.177307, 118.0], [541.932983, 107.0], [550.140381, 121.0], [566.050415, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of AC1O5GMZ CollisionEnergy:102040 (delta mass: 593.407 Da; putative annotation: N/A; putative formula: C31H56N5O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "910.546000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_GC5_01_8416:scan:486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327806", "EXTRACTSCAN": "6267", "SCANS": "6267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0109000000-2d58904495db94180ada"}, "peaks": [[131.049301, 39.0], [147.044601, 10.0], [149.058105, 11.0], [160.014999, 19.0], [175.038101, 64.0], [187.039001, 21.0], [273.14859, 45.0], [299.124695, 10.0], [317.138306, 999.0], [318.141998, 115.0], [592.371582, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 46.0033 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.524000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TF_B_Hilic_Neg:scan:4582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327807", "EXTRACTSCAN": "6268", "SCANS": "6268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0030090000-7b0f278e89c8d0bc1d14"}, "peaks": [[173.403702, 80.0], [173.413101, 21.0], [237.220901, 58.0], [251.236496, 55.0], [263.236603, 30.0], [265.253204, 12.0], [268.263092, 48.0], [269.247498, 22.0], [294.278595, 198.0], [308.294006, 49.0], [310.273499, 24.0], [324.288513, 11.0], [502.498413, 36.0], [518.491272, 44.0], [520.507629, 53.0], [550.518188, 999.0], [596.527771, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 262.1322 Da; putative annotation: N/A; putative formula: C7H18N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327808", "EXTRACTSCAN": "6269", "SCANS": "6269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-b41d2470effa1d70cf4b"}, "peaks": [[59.011902, 64.0], [59.012299, 99.0], [59.012699, 96.0], [59.0131, 61.0], [71.012299, 73.0], [71.012901, 61.0], [75.007103, 79.0], [75.007698, 84.0], [85.026398, 97.0], [85.0271, 191.0], [85.027901, 285.0], [85.028603, 264.0], [85.029404, 164.0], [85.030098, 72.0], [87.007301, 59.0], [95.012199, 80.0], [95.013, 78.0], [99.006104, 100.0], [99.007004, 155.0], [99.008003, 153.0], [99.008904, 97.0], [103.0019, 61.0], [103.002899, 68.0], [113.019501, 108.0], [113.020599, 365.0], [113.021698, 690.0], [113.022903, 999.0], [113.024002, 893.0], [113.0252, 549.0], [113.026299, 232.0], [113.027397, 63.0], [115.001999, 61.0], [117.017303, 81.0], [117.018501, 75.0], [141.065903, 69.0], [141.067505, 59.0], [175.019608, 120.0], [175.021805, 206.0], [175.024002, 255.0], [175.026199, 190.0], [175.028397, 107.0], [261.115692, 104.0], [261.11969, 195.0], [261.123688, 277.0], [261.127686, 239.0], [261.131714, 144.0], [437.141113, 69.0], [437.149811, 111.0], [437.158508, 118.0], [437.167114, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of deferrioxamine E (delta mass: 302.2234 Da; putative annotation: N/A; putative formula: C14H31N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.564000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327809", "EXTRACTSCAN": "6270", "SCANS": "6270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0914060000-bd69bb7e0f5a15c3f1c7"}, "peaks": [[98.022102, 77.0], [98.023003, 122.0], [98.023903, 128.0], [98.024803, 84.0], [98.025703, 42.0], [155.115707, 50.0], [155.117599, 68.0], [155.1194, 56.0], [163.0849, 43.0], [163.086899, 56.0], [163.088898, 44.0], [179.082108, 36.0], [181.089996, 61.0], [181.0923, 205.0], [181.094696, 378.0], [181.097, 534.0], [181.099304, 461.0], [181.101593, 280.0], [181.103897, 113.0], [199.098206, 49.0], [199.100906, 180.0], [199.103607, 428.0], [199.106201, 699.0], [199.108902, 788.0], [199.111603, 547.0], [199.114197, 291.0], [199.116898, 86.0], [217.110703, 72.0], [217.113693, 168.0], [217.116699, 272.0], [217.119797, 303.0], [217.122803, 209.0], [217.125793, 110.0], [399.200012, 67.0], [399.207489, 228.0], [399.215088, 438.0], [399.222687, 645.0], [399.230194, 590.0], [399.237793, 365.0], [399.245392, 158.0], [399.252899, 40.0], [417.234497, 41.0], [599.291321, 77.0], [599.305298, 277.0], [599.319214, 603.0], [599.33313, 954.0], [599.346985, 999.0], [599.360901, 662.0], [599.374817, 333.0], [599.388794, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 97.9675 Da; putative annotation: N/A; putative formula: C2H-1N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_E8_561:scan:149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327810", "EXTRACTSCAN": "6271", "SCANS": "6271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9800000000-d37f218890065999ddfb"}, "peaks": [[57.033798, 16.0], [79.956802, 51.0], [85.029099, 79.0], [87.008301, 136.0], [96.959801, 999.0], [111.008698, 439.0], [129.019394, 26.0], [173.009094, 25.0], [191.019699, 740.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-O-Methylguanosine (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S1_W1:scan:1626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327811", "EXTRACTSCAN": "6272", "SCANS": "6272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0890000000-d8c0c89ee5af555c3d72"}, "peaks": [[106.027496, 23.0], [108.019997, 19.0], [133.014603, 224.0], [133.023499, 17.0], [149.038498, 90.0], [150.041504, 458.0], [150.0578, 36.0], [164.054703, 109.0], [191.044296, 77.0], [206.064102, 64.0], [220.146698, 44.0], [296.099396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 292.022 Da; putative annotation: N/A; putative formula: C13H8O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:6907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327812", "EXTRACTSCAN": "6273", "SCANS": "6273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015i-7690100000-677deb937344a02c9c7d"}, "peaks": [[53.921501, 91.0], [57.5658, 88.0], [59.0131, 494.0], [60.491402, 104.0], [69.176498, 91.0], [71.013298, 255.0], [71.585899, 105.0], [75.092598, 123.0], [79.897499, 112.0], [80.145699, 112.0], [89.024101, 812.0], [89.571999, 119.0], [91.912201, 265.0], [91.915199, 215.0], [101.0242, 420.0], [107.723099, 106.0], [111.0093, 119.0], [113.0243, 171.0], [125.024399, 415.0], [129.473297, 111.0], [132.735794, 108.0], [137.024002, 120.0], [140.350204, 128.0], [143.025696, 117.0], [144.588196, 110.0], [169.014496, 311.0], [170.959702, 112.0], [179.056595, 228.0], [205.014404, 186.0], [208.277298, 126.0], [228.832794, 171.0], [232.677994, 127.0], [233.009094, 718.0], [234.012299, 158.0], [235.025299, 125.0], [255.807602, 128.0], [255.878799, 124.0], [260.407013, 113.0], [265.0354, 999.0], [266.039307, 171.0], [275.019501, 136.0], [291.013611, 192.0], [342.089111, 126.0], [392.592987, 129.0], [411.055511, 294.0], [471.076996, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 150.0526 Da; putative annotation: N/A; putative formula: C5H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:13174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327813", "EXTRACTSCAN": "6274", "SCANS": "6274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4659000000-23ef32f8fef910f63dd5"}, "peaks": [[53.002701, 64.0], [53.9786, 63.0], [61.987801, 120.0], [62.146, 65.0], [83.049896, 216.0], [84.995102, 73.0], [90.455101, 77.0], [93.168701, 93.0], [95.725197, 77.0], [103.048897, 86.0], [109.039101, 81.0], [114.493401, 81.0], [117.518402, 75.0], [121.029404, 259.0], [140.107407, 80.0], [147.044998, 83.0], [162.319397, 85.0], [169.048599, 94.0], [179.071198, 96.0], [197.035294, 100.0], [205.087006, 568.0], [206.089996, 80.0], [213.319595, 83.0], [226.832993, 94.0], [253.216904, 129.0], [283.204315, 85.0], [301.035095, 396.0], [327.123688, 999.0], [328.127594, 220.0], [431.314911, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 12.0001 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_4RZM_BESC-13-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run451:scan:1117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327814", "EXTRACTSCAN": "6275", "SCANS": "6275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l0-5900000000-f14364275fd3af9e1b9c"}, "peaks": [[59.013699, 269.0], [69.970596, 109.0], [71.013702, 272.0], [73.029404, 608.0], [76.276199, 86.0], [77.172203, 78.0], [82.044197, 83.0], [83.1008, 90.0], [85.029503, 343.0], [89.024399, 425.0], [90.751198, 90.0], [99.9188, 88.0], [101.024597, 177.0], [104.986603, 187.0], [108.875099, 87.0], [113.024597, 237.0], [114.113998, 85.0], [115.354103, 94.0], [130.824402, 82.0], [131.035004, 458.0], [132.981293, 526.0], [134.425507, 93.0], [142.645203, 89.0], [160.892899, 344.0], [160.975906, 185.0], [161.024597, 312.0], [161.045593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 171.1266 Da; putative annotation: N/A; putative formula: C9H17NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327815", "EXTRACTSCAN": "6276", "SCANS": "6276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2926000000-3d96e3b81b234344ced6"}, "peaks": [[50.8965, 15.0], [56.3563, 18.0], [57.0331, 28.0], [83.044098, 21.0], [83.048897, 325.0], [90.805801, 18.0], [93.033302, 23.0], [109.028099, 56.0], [121.028397, 267.0], [130.0867, 19.0], [135.043701, 27.0], [147.044098, 55.0], [170.117905, 518.0], [175.039597, 38.0], [178.1241, 29.0], [178.487701, 22.0], [179.071106, 153.0], [189.091507, 331.0], [196.133804, 65.0], [205.086807, 333.0], [214.126404, 23.0], [245.526596, 21.0], [264.059113, 22.0], [305.780701, 22.0], [307.688202, 23.0], [311.129211, 999.0], [358.731415, 24.0], [414.163605, 49.0], [434.313507, 21.0], [482.255096, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 560.154 Da; putative annotation: N/A; putative formula: C21H40N2O5S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327816", "EXTRACTSCAN": "6277", "SCANS": "6277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02p0-7921000000-d1ab62693d4c837af5e0"}, "peaks": [[51.400299, 30.0], [53.975201, 35.0], [59.012501, 489.0], [71.012497, 601.0], [73.028198, 58.0], [84.881897, 40.0], [85.028397, 89.0], [87.007599, 114.0], [89.023102, 999.0], [89.028198, 81.0], [95.558502, 38.0], [101.023102, 615.0], [103.882401, 36.0], [113.023201, 486.0], [116.348396, 43.0], [119.033798, 404.0], [125.023598, 55.0], [131.033997, 249.0], [143.034302, 174.0], [149.043701, 43.0], [159.028793, 46.0], [161.044601, 440.0], [179.055695, 656.0], [195.769394, 44.0], [219.064896, 55.0], [221.066803, 645.0], [263.077515, 179.0], [323.099091, 52.0], [369.098206, 360.0], [639.676086, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 732.2257 Da; putative annotation: N/A; putative formula: C40H36N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327817", "EXTRACTSCAN": "6278", "SCANS": "6278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9500001000-6cacd0435f1874820085"}, "peaks": [[51.1031, 162.0], [51.739601, 149.0], [53.3312, 162.0], [59.012402, 999.0], [65.0317, 201.0], [69.301903, 182.0], [71.012497, 712.0], [79.5401, 198.0], [85.028099, 214.0], [89.023102, 775.0], [91.862396, 280.0], [101.023201, 546.0], [113.022903, 423.0], [125.023102, 317.0], [151.039307, 530.0], [161.045303, 359.0], [189.938797, 237.0], [208.651199, 214.0], [266.043396, 225.0], [357.132507, 389.0], [640.160217, 214.0], [697.691711, 259.0], [866.948425, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 287.153 Da; putative annotation: N/A; putative formula: C10H21N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D010d0_20190519065855:scan:1269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327818", "EXTRACTSCAN": "6279", "SCANS": "6279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9740000000-43b186dc8006c7c97f19"}, "peaks": [[57.0331, 49.0], [59.0126, 283.0], [68.692101, 28.0], [71.012497, 148.0], [71.426102, 29.0], [72.991997, 45.0], [73.028297, 36.0], [75.0075, 122.0], [85.028297, 634.0], [87.007103, 77.0], [89.023102, 75.0], [91.863297, 33.0], [95.012802, 184.0], [99.007797, 239.0], [103.002403, 82.0], [113.023201, 999.0], [115.0028, 71.0], [117.018501, 79.0], [125.879601, 30.0], [129.018707, 61.0], [132.968002, 33.0], [143.887299, 30.0], [145.446701, 30.0], [146.937698, 60.0], [175.024597, 138.0], [220.874496, 42.0], [244.236801, 31.0], [270.114899, 41.0], [271.121887, 520.0], [286.144806, 400.0], [368.038513, 37.0], [462.177612, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 162.0158 Da; putative annotation: N/A; putative formula: C9H8O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.40.LWS3_neg:scan:3439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327819", "EXTRACTSCAN": "6280", "SCANS": "6280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0409000000-c7d1b4c3e47a0bd11dd5"}, "peaks": [[121.030098, 21.0], [143.051102, 17.0], [147.044907, 15.0], [158.037704, 12.0], [159.044907, 36.0], [160.053406, 178.0], [161.059402, 41.0], [173.061096, 17.0], [174.069397, 32.0], [175.076599, 143.0], [176.0802, 13.0], [177.056396, 17.0], [178.063202, 89.0], [179.067398, 11.0], [192.079697, 82.0], [259.023407, 15.0], [271.026093, 35.0], [287.019287, 38.0], [301.035309, 16.0], [315.015106, 179.0], [316.020691, 35.0], [329.139709, 999.0], [330.038696, 87.0], [330.142914, 192.0], [331.047791, 43.0], [331.144714, 16.0], [491.191803, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nitrotyrosine (delta mass: 226.0593 Da; putative annotation: N/A; putative formula: C11H17O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3C:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327820", "EXTRACTSCAN": "6281", "SCANS": "6281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1960000000-6ccce55597382a5f5840"}, "peaks": [[55.250999, 36.0], [56.613602, 31.0], [56.7934, 41.0], [56.941898, 33.0], [61.344002, 33.0], [94.9245, 33.0], [99.184998, 32.0], [119.049797, 47.0], [119.056297, 35.0], [130.017303, 33.0], [133.5065, 34.0], [135.067902, 64.0], [136.039795, 145.0], [151.026901, 68.0], [154.231506, 35.0], [163.050903, 507.0], [164.035095, 157.0], [173.460098, 221.0], [181.061401, 179.0], [225.051498, 999.0], [263.006989, 70.0], [397.472198, 39.0], [409.98999, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl (2S,3R,4S)-3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 67.9826 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8280:scan:279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327821", "EXTRACTSCAN": "6282", "SCANS": "6282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0900070000-818165a1e7420cf8c7be"}, "peaks": [[81.621101, 14.0], [104.195396, 22.0], [125.022202, 27.0], [169.015198, 999.0], [195.063293, 86.0], [220.003601, 16.0], [222.985504, 34.0], [277.083893, 35.0], [309.054413, 42.0], [347.074799, 31.0], [379.112213, 31.0], [423.199493, 41.0], [541.156006, 950.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 378.2791 Da; putative annotation: N/A; putative formula: C24H34N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:4157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327822", "EXTRACTSCAN": "6283", "SCANS": "6283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3904310000-21a37ecb5f47a01bb03f"}, "peaks": [[50.580502, 12.0], [59.012299, 71.0], [71.012299, 79.0], [72.991699, 43.0], [75.007401, 33.0], [80.9636, 10.0], [85.028099, 216.0], [87.007401, 29.0], [89.023003, 28.0], [92.661003, 52.0], [95.012497, 69.0], [99.007599, 58.0], [101.0233, 13.0], [103.002296, 94.0], [113.023201, 999.0], [115.002602, 12.0], [117.018204, 29.0], [129.0186, 30.0], [157.013306, 23.0], [175.024307, 293.0], [193.035202, 247.0], [377.271088, 846.0], [455.213501, 346.0], [484.275696, 10.0], [485.27951, 286.0], [517.31842, 56.0], [553.301514, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 472.3216 Da; putative annotation: N/A; putative formula: C26H48O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:4265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327823", "EXTRACTSCAN": "6284", "SCANS": "6284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-5800906000-100b835a5d297851eccb"}, "peaks": [[52.369301, 50.0], [57.0327, 17.0], [59.011902, 37.0], [71.012299, 63.0], [71.933701, 36.0], [72.991203, 16.0], [75.007301, 118.0], [85.028099, 184.0], [87.007004, 10.0], [95.012398, 39.0], [99.007599, 59.0], [103.002197, 47.0], [113.023201, 635.0], [117.017502, 23.0], [129.017502, 21.0], [149.059799, 31.0], [157.012802, 22.0], [175.024307, 167.0], [327.125092, 23.0], [471.313293, 999.0], [647.383118, 706.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 452.3287 Da; putative annotation: N/A; putative formula: C30H44O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.521000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G3_1-:scan:3462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327824", "EXTRACTSCAN": "6285", "SCANS": "6285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0409000000-86070cd98c719fa46528"}, "peaks": [[119.050598, 20.0], [170.005096, 16.0], [183.011902, 453.0], [184.020798, 29.0], [197.0289, 30.0], [325.183807, 999.0], [326.186096, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 147.0499 Da; putative annotation: N/A; putative formula: CH5N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_35_EMR_04_N-13_LB_Hilic_neg-EMR_04_N-13_LB:scan:1451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327825", "EXTRACTSCAN": "6286", "SCANS": "6286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0509400000-14db251727091f636210"}, "peaks": [[89.024399, 42.0], [113.028099, 39.0], [114.018799, 133.0], [119.0326, 36.0], [129.017899, 25.0], [145.018402, 115.0], [146.017395, 80.0], [146.044907, 208.0], [161.044296, 70.0], [179.056595, 49.0], [209.129501, 43.0], [314.102509, 39.0], [314.1698, 104.0], [341.10849, 999.0], [488.161987, 276.0], [488.245392, 227.0], [488.38501, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 454.0777 Da; putative annotation: N/A; putative formula: C22H22N4O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:10678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327826", "EXTRACTSCAN": "6287", "SCANS": "6287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6639010000-79e1174a29f43e4ffc51"}, "peaks": [[50.302299, 74.0], [51.077099, 91.0], [54.609402, 84.0], [58.924099, 109.0], [59.013401, 106.0], [59.065498, 85.0], [71.013397, 132.0], [72.8181, 98.0], [83.049896, 245.0], [83.497398, 91.0], [107.713097, 116.0], [118.293198, 106.0], [121.029503, 284.0], [132.817505, 122.0], [166.216003, 103.0], [178.239105, 116.0], [180.249603, 100.0], [189.092102, 132.0], [205.087006, 506.0], [285.498596, 110.0], [311.129089, 999.0], [312.132294, 335.0], [354.001892, 106.0], [356.026611, 112.0], [473.993713, 127.0], [508.446991, 113.0], [560.866699, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 360.178 Da; putative annotation: N/A; putative formula: C17H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:11967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327827", "EXTRACTSCAN": "6288", "SCANS": "6288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3759010000-73ff7a22844c83997974"}, "peaks": [[80.5298, 68.0], [81.584801, 65.0], [83.049599, 192.0], [86.124603, 70.0], [91.914001, 85.0], [105.352097, 87.0], [109.028999, 75.0], [112.985603, 209.0], [121.029503, 229.0], [147.045197, 83.0], [158.787506, 79.0], [165.128799, 101.0], [171.988205, 83.0], [183.139603, 110.0], [187.594101, 84.0], [202.435898, 86.0], [205.086807, 520.0], [227.128494, 187.0], [326.114288, 109.0], [327.123413, 999.0], [328.127014, 175.0], [354.773285, 84.0], [400.678802, 83.0], [521.753723, 95.0], [547.207092, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 352.1361 Da; putative annotation: N/A; putative formula: C19H20N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:10424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327828", "EXTRACTSCAN": "6289", "SCANS": "6289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2968010000-d5ed72d1e00b9d29e954"}, "peaks": [[53.5774, 51.0], [63.283501, 49.0], [63.999199, 47.0], [68.5933, 45.0], [71.013199, 68.0], [83.049797, 146.0], [84.679497, 54.0], [91.912598, 94.0], [97.471603, 55.0], [100.933502, 62.0], [109.029404, 63.0], [113.024597, 68.0], [115.076797, 74.0], [115.920502, 349.0], [116.921097, 70.0], [117.653702, 53.0], [121.029701, 253.0], [130.943802, 282.0], [137.337006, 54.0], [142.642502, 55.0], [147.045593, 120.0], [169.014496, 107.0], [170.819, 59.0], [176.920502, 63.0], [179.071793, 79.0], [191.036102, 66.0], [193.016296, 61.0], [203.850601, 57.0], [205.086899, 604.0], [206.090103, 119.0], [211.116699, 56.0], [220.962601, 62.0], [291.014893, 262.0], [292.019287, 151.0], [293.020111, 71.0], [301.000214, 115.0], [307.164001, 74.0], [315.127991, 67.0], [323.041992, 124.0], [325.110107, 56.0], [327.124115, 999.0], [328.128296, 155.0], [330.989502, 58.0], [336.766296, 57.0], [343.574585, 64.0], [351.2948, 55.0], [401.414612, 62.0], [525.811707, 72.0], [543.571777, 81.0], [570.265015, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Androstan-3-ol-17-one 3-glucuronide (delta mass: 18.0107 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060044:scan:2094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327829", "EXTRACTSCAN": "6290", "SCANS": "6290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0101900000-9de14f6b773dcd256d06"}, "peaks": [[131.456696, 14.0], [131.486298, 16.0], [131.491302, 12.0], [131.498795, 20.0], [131.507904, 22.0], [131.515396, 19.0], [131.517899, 20.0], [157.014099, 24.0], [175.024796, 16.0], [305.21109, 39.0], [307.191589, 10.0], [307.226593, 18.0], [349.237396, 16.0], [361.238007, 30.0], [365.232605, 68.0], [423.238098, 119.0], [465.248596, 999.0], [466.252106, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 15.0197 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060074:scan:544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327830", "EXTRACTSCAN": "6291", "SCANS": "6291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0900000000-cf03421a69a95fcd6cfa"}, "peaks": [[135.056396, 517.0], [135.063995, 13.0], [136.059692, 42.0], [165.042999, 999.0], [165.052505, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 344.1311 Da; putative annotation: N/A; putative formula: C25H16N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E10_5:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327831", "EXTRACTSCAN": "6292", "SCANS": "6292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9508000000-a44b4bd231404139321e"}, "peaks": [[59.0131, 456.0], [71.013199, 225.0], [72.992302, 10.0], [73.0289, 11.0], [85.028999, 42.0], [87.008301, 10.0], [89.024002, 341.0], [101.024101, 162.0], [113.0243, 93.0], [119.034798, 147.0], [131.034805, 28.0], [143.034698, 23.0], [149.045303, 16.0], [161.045303, 27.0], [163.061096, 40.0], [179.056, 110.0], [343.124512, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:102040 (delta mass: 418.1889 Da; putative annotation: N/A; putative formula: C17H30N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327832", "EXTRACTSCAN": "6293", "SCANS": "6293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-0091770000-6b7e1febf7d1a9e9c462"}, "peaks": [[59.0144, 76.0], [286.915192, 50.0], [293.046387, 999.0], [311.055695, 172.0], [413.089294, 877.0], [457.115814, 46.0], [551.881897, 42.0], [577.157776, 842.0], [667.977722, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 155.0726 Da; putative annotation: N/A; putative formula: C5H10N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "820.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:3341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327833", "EXTRACTSCAN": "6294", "SCANS": "6294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0101009070-6609b54fac0b1a8e1c82"}, "peaks": [[154.061707, 148.0], [179.056595, 22.0], [323.104187, 12.0], [341.110809, 42.0], [383.116699, 126.0], [443.1427, 18.0], [485.152405, 71.0], [665.214722, 999.0], [802.325928, 18.0], [820.027283, 25.0], [820.289795, 489.0], [820.331726, 107.0], [820.359619, 93.0], [820.403809, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dAMP CollisionEnergy:102040 (delta mass: 331.0664 Da; putative annotation: N/A; putative formula: C12H9N7O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_G1-G12_NEG:scan:1092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327834", "EXTRACTSCAN": "6295", "SCANS": "6295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003s-3903000000-17958bce37d2b5b66492"}, "peaks": [[51.195202, 23.0], [56.035, 23.0], [69.9655, 24.0], [78.948196, 23.0], [78.958504, 590.0], [79.048103, 24.0], [84.275002, 23.0], [96.966202, 24.0], [96.969597, 145.0], [98.148499, 27.0], [111.082802, 25.0], [134.046494, 507.0], [160.234497, 28.0], [173.5242, 571.0], [176.995102, 396.0], [195.0056, 999.0], [196.009903, 26.0], [240.565994, 28.0], [279.412689, 28.0], [330.059692, 982.0], [331.064911, 102.0], [343.417908, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 852.3799 Da; putative annotation: N/A; putative formula: C44H60N4O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1027.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:QC1:scan:8104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327835", "EXTRACTSCAN": "6296", "SCANS": "6296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-3900000000-c751d1eec30ff8bcc890"}, "peaks": [[71.012299, 205.0], [72.991501, 488.0], [73.028, 58.0], [85.028099, 276.0], [89.022903, 145.0], [95.012497, 72.0], [99.006599, 57.0], [101.023102, 156.0], [103.002296, 95.0], [105.017899, 266.0], [113.023003, 999.0], [129.018097, 108.0], [131.0336, 57.0], [133.013397, 58.0], [157.012695, 61.0], [161.008408, 235.0], [175.023895, 218.0], [193.034698, 987.0], [195.141602, 46.0], [387.340912, 44.0], [546.789001, 58.0], [577.427917, 47.0], [658.523315, 52.0], [671.490295, 51.0], [865.387817, 323.0], [921.366394, 71.0], [964.717773, 62.0], [1017.303223, 59.0], [1027.382202, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 266.0687 Da; putative annotation: N/A; putative formula: C7H14N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC73:scan:448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327836", "EXTRACTSCAN": "6297", "SCANS": "6297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-7910800000-08c7e589a75e82b96b4d"}, "peaks": [[53.719398, 85.0], [59.012199, 134.0], [59.6259, 106.0], [62.499298, 86.0], [65.157997, 105.0], [75.007004, 137.0], [76.4067, 96.0], [85.028099, 221.0], [89.023003, 112.0], [95.012001, 110.0], [99.007004, 158.0], [113.022797, 999.0], [157.686401, 101.0], [164.898697, 107.0], [175.023102, 228.0], [185.154205, 127.0], [193.033203, 113.0], [208.187897, 119.0], [212.264099, 105.0], [367.6604, 115.0], [403.117798, 759.0], [404.120209, 128.0], [405.115112, 561.0], [441.078888, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 78.4341 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S005:scan:19784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327837", "EXTRACTSCAN": "6298", "SCANS": "6298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0930000000-56d6e966701283943588"}, "peaks": [[115.049599, 25.0], [130.089203, 280.0], [141.074295, 28.0], [165.0961, 183.0], [169.064194, 999.0], [170.067001, 31.0], [241.160995, 146.0], [243.077499, 110.0], [245.051193, 74.0], [245.089401, 92.0], [246.113907, 185.0], [246.131607, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 1073.3505 Da; putative annotation: N/A; putative formula: C43H63N9O17S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1414.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:10746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327838", "EXTRACTSCAN": "6299", "SCANS": "6299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0039000000-177f6b6a5206a5512613"}, "peaks": [[101.023598, 24.0], [113.023598, 15.0], [119.033897, 29.0], [161.044006, 15.0], [179.054596, 67.0], [196.036697, 12.0], [253.2155, 121.0], [255.231293, 183.0], [269.246399, 75.0], [281.245697, 22.0], [295.261993, 56.0], [297.278412, 47.0], [341.106201, 999.0], [342.109497, 249.0], [343.110413, 14.0], [387.111786, 179.0], [388.115204, 52.0], [730.533875, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 154.0992 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327839", "EXTRACTSCAN": "6300", "SCANS": "6300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-9304000000-bed04a7e9b4a08920130"}, "peaks": [[58.004299, 34.0], [58.192902, 33.0], [59.012501, 922.0], [68.802399, 29.0], [70.171204, 103.0], [70.1745, 30.0], [71.012497, 522.0], [72.551201, 34.0], [72.9916, 39.0], [85.028099, 102.0], [89.023102, 344.0], [96.7827, 38.0], [101.023201, 269.0], [102.136299, 32.0], [113.022903, 134.0], [113.242203, 34.0], [113.903603, 35.0], [119.033501, 176.0], [119.854797, 35.0], [144.0186, 30.0], [153.090897, 207.0], [245.080704, 39.0], [271.062805, 38.0], [333.097595, 58.0], [333.113403, 49.0], [333.155609, 999.0], [333.194702, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 665.5958 Da; putative annotation: N/A; putative formula: C41H79NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "844.652000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H4_neg1_BR1:scan:11094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327840", "EXTRACTSCAN": "6301", "SCANS": "6301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7901002700-1e038b23619b7f008743"}, "peaks": [[59.012299, 149.0], [66.697098, 18.0], [70.4589, 88.0], [70.463303, 72.0], [71.012299, 190.0], [88.740997, 41.0], [89.022903, 439.0], [101.022903, 167.0], [113.022903, 138.0], [119.0336, 329.0], [131.034103, 29.0], [143.033707, 74.0], [146.923294, 20.0], [149.044205, 40.0], [161.044693, 63.0], [179.055298, 286.0], [201.473907, 19.0], [226.063599, 22.0], [296.581512, 20.0], [339.326599, 35.0], [394.36911, 144.0], [464.264801, 23.0], [552.835571, 21.0], [636.595093, 322.0], [798.646729, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 297.0983 Da; putative annotation: N/A; putative formula: C11H24NO2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327841", "EXTRACTSCAN": "6302", "SCANS": "6302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9800000000-6e90bc4b7a74eb4de2d0"}, "peaks": [[57.0341, 55.0], [58.005402, 38.0], [59.013199, 889.0], [71.013397, 543.0], [72.9925, 57.0], [79.809898, 40.0], [83.013397, 52.0], [85.029297, 82.0], [88.040298, 71.0], [89.024101, 578.0], [90.4953, 36.0], [90.746101, 40.0], [92.039299, 85.0], [92.0448, 73.0], [97.7155, 43.0], [100.076599, 65.0], [101.021797, 356.0], [102.0532, 91.0], [113.0158, 137.0], [116.0597, 97.0], [116.915802, 49.0], [119.019699, 281.0], [126.041298, 57.0], [128.019897, 52.0], [139.951004, 48.0], [143.022003, 64.0], [144.053101, 999.0], [144.063705, 83.0], [179.0457, 229.0], [194.090805, 46.0], [223.075806, 59.0], [248.491592, 41.0], [341.108612, 188.0], [386.226593, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 368.1113 Da; putative annotation: N/A; putative formula: C20H21N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327842", "EXTRACTSCAN": "6303", "SCANS": "6303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0090006000-48adf9e17350f5dc5bf7"}, "peaks": [[178.996506, 47.0], [178.998795, 57.0], [179.001007, 42.0], [283.014313, 46.0], [283.018799, 91.0], [283.023285, 136.0], [283.027802, 128.0], [283.032288, 80.0], [283.036896, 36.0], [284.014709, 44.0], [284.019287, 168.0], [284.023804, 473.0], [284.028412, 799.0], [284.032898, 996.0], [284.037415, 747.0], [284.041992, 428.0], [284.046509, 140.0], [284.050995, 41.0], [285.025208, 74.0], [285.029785, 242.0], [285.034393, 443.0], [285.03891, 623.0], [285.043488, 538.0], [285.048004, 328.0], [285.052612, 134.0], [285.05719, 38.0], [286.040802, 36.0], [286.04541, 38.0], [429.064301, 61.0], [429.072693, 110.0], [429.081085, 151.0], [429.0896, 127.0], [429.097992, 76.0], [609.095276, 82.0], [609.109619, 293.0], [609.123779, 622.0], [609.138123, 975.0], [609.152283, 999.0], [609.166626, 654.0], [609.180786, 324.0], [609.195129, 94.0], [610.123108, 74.0], [610.13739, 124.0], [610.151672, 149.0], [610.166016, 108.0], [610.180298, 61.0], [652.123596, 66.0], [652.139404, 96.0], [652.155212, 86.0], [652.171021, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epiprogoitrin (delta mass: 192.0273 Da; putative annotation: N/A; putative formula: C9H9N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327843", "EXTRACTSCAN": "6304", "SCANS": "6304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9007000000-e57a141c3f0208465c28"}, "peaks": [[74.989098, 30.0], [74.9897, 89.0], [74.990303, 152.0], [74.990898, 181.0], [74.991501, 127.0], [74.992203, 65.0], [79.956497, 51.0], [79.957199, 74.0], [79.957901, 64.0], [79.958603, 29.0], [95.950104, 43.0], [95.950996, 94.0], [95.951897, 145.0], [95.952797, 134.0], [95.953697, 80.0], [95.954597, 30.0], [96.956299, 45.0], [96.957199, 133.0], [96.958099, 376.0], [96.959, 644.0], [96.9599, 843.0], [96.960899, 661.0], [96.9618, 385.0], [96.9627, 120.0], [97.122002, 28.0], [97.123001, 42.0], [135.969696, 30.0], [135.971207, 29.0], [195.027405, 36.0], [195.029999, 65.0], [195.032593, 89.0], [195.035202, 72.0], [195.037704, 42.0], [233.700699, 29.0], [233.704102, 31.0], [259.010101, 35.0], [259.014008, 38.0], [259.018005, 30.0], [388.007507, 33.0], [388.014709, 118.0], [388.022003, 388.0], [388.029205, 711.0], [388.036499, 999.0], [388.043701, 859.0], [388.050995, 520.0], [388.058289, 207.0], [388.065491, 53.0], [389.031494, 28.0], [389.038788, 38.0], [389.04599, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(16:0_20:4) - [3-(hexadecanoyloxy)-2-[icosa-5.8.11.14-tetraenoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 67.9884 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_5:scan:3524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327844", "EXTRACTSCAN": "6305", "SCANS": "6305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0021000090-6648bbe224b7e12d81b7"}, "peaks": [[95.277397, 20.0], [95.283302, 15.0], [96.969398, 13.0], [110.284103, 12.0], [112.985397, 13.0], [118.757103, 11.0], [173.424103, 28.0], [178.909698, 16.0], [202.078796, 180.0], [234.480499, 16.0], [241.012604, 61.0], [255.231903, 41.0], [294.192596, 17.0], [297.036011, 18.0], [303.23291, 58.0], [303.772614, 18.0], [391.226196, 51.0], [553.280518, 66.0], [857.518127, 999.0], [858.515381, 33.0], [916.247681, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 191.9147 Da; putative annotation: N/A; putative formula: H3O6P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE15:scan:3388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327845", "EXTRACTSCAN": "6306", "SCANS": "6306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1719000000-b17a918d3c691e4c8d23"}, "peaks": [[54.5275, 11.0], [59.013302, 16.0], [59.607899, 10.0], [65.611099, 11.0], [66.160103, 12.0], [69.547096, 11.0], [71.013496, 43.0], [71.400497, 10.0], [73.040901, 10.0], [76.000999, 11.0], [76.137497, 12.0], [78.333298, 11.0], [78.868103, 11.0], [89.0243, 12.0], [89.792099, 11.0], [101.0243, 68.0], [103.067497, 11.0], [110.078598, 11.0], [113.024498, 27.0], [116.906799, 28.0], [143.034805, 23.0], [144.616898, 11.0], [159.029694, 18.0], [160.072098, 11.0], [161.045502, 439.0], [161.895203, 11.0], [187.6147, 12.0], [189.040405, 152.0], [190.928207, 24.0], [201.359497, 12.0], [207.012299, 115.0], [209.109894, 37.0], [303.648407, 12.0], [306.954895, 999.0], [322.890015, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 410.0346 Da; putative annotation: N/A; putative formula: C14H10N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE90_500:scan:7016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327846", "EXTRACTSCAN": "6307", "SCANS": "6307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9400000000-540c2f8fb0282baf57f2"}, "peaks": [[53.224899, 32.0], [64.006104, 59.0], [65.013702, 57.0], [65.998001, 999.0], [66.579399, 42.0], [71.528198, 31.0], [79.0299, 373.0], [91.018799, 72.0], [97.016998, 74.0], [125.035698, 118.0], [138.611893, 32.0], [140.022598, 124.0], [149.760193, 33.0], [155.046295, 549.0], [173.563599, 30.0], [290.671112, 35.0], [500.623505, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 61.0282 Da; putative annotation: N/A; putative formula: H3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF12-11152018-1:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327847", "EXTRACTSCAN": "6308", "SCANS": "6308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-2634590000-8445ab1fb9a2084f07b1"}, "peaks": [[78.963799, 103.0], [79.695602, 51.0], [80.0009, 51.0], [88.532799, 51.0], [96.976196, 51.0], [101.056702, 51.0], [134.047104, 160.0], [135.044296, 51.0], [135.311798, 51.0], [138.988495, 51.0], [150.986603, 51.0], [154.023499, 51.0], [158.936005, 103.0], [160.654495, 51.0], [162.166397, 51.0], [164.990204, 51.0], [178.735901, 51.0], [180.404404, 51.0], [182.971298, 51.0], [193.000305, 51.0], [211.001007, 103.0], [214.011597, 51.0], [230.078094, 51.0], [272.968811, 160.0], [273.8815, 51.0], [276.018707, 51.0], [309.131897, 51.0], [328.050415, 314.0], [346.061096, 211.0], [370.137604, 51.0], [406.736206, 51.0], [408.006989, 211.0], [414.097412, 51.0], [421.892914, 51.0], [424.971985, 51.0], [426.020294, 103.0], [427.032013, 51.0], [435.486603, 51.0], [454.535614, 51.0], [467.001709, 51.0], [480.019897, 51.0], [538.373291, 51.0], [540.061523, 999.0], [540.688293, 51.0], [541.065918, 51.0], [544.802612, 51.0], [547.639893, 51.0], [551.42572, 51.0], [561.191284, 51.0], [601.014221, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 172.0855 Da; putative annotation: N/A; putative formula: C8H8N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327848", "EXTRACTSCAN": "6309", "SCANS": "6309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-643c38969129aa53c85c"}, "peaks": [[52.301201, 21.0], [59.013802, 225.0], [69.767601, 24.0], [71.013397, 45.0], [72.044998, 42.0], [88.039803, 73.0], [89.023903, 42.0], [100.0401, 316.0], [101.0242, 119.0], [119.033997, 27.0], [127.087303, 136.0], [141.390701, 19.0], [171.077103, 999.0], [216.334198, 23.0], [390.513397, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 462.0794 Da; putative annotation: N/A; putative formula: C21H18O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:3665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327849", "EXTRACTSCAN": "6310", "SCANS": "6310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-3910000000-746592293b422f45e0a1"}, "peaks": [[59.013302, 57.0], [71.013397, 194.0], [72.9925, 18.0], [73.028801, 13.0], [75.008102, 10.0], [85.029198, 23.0], [87.008499, 376.0], [89.024399, 14.0], [110.435799, 11.0], [112.988197, 20.0], [113.024399, 28.0], [115.0037, 513.0], [149.045303, 30.0], [175.024796, 999.0], [220.205399, 10.0], [229.050705, 41.0], [257.044189, 17.0], [274.396515, 11.0], [285.040314, 164.0], [352.312988, 10.0], [447.601715, 11.0], [461.072906, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 202.0398 Da; putative annotation: N/A; putative formula: C8H11O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:3709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327850", "EXTRACTSCAN": "6311", "SCANS": "6311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1101002090-4eb2489097e5e94d2c31"}, "peaks": [[78.959999, 82.0], [96.969902, 264.0], [101.023499, 41.0], [161.046097, 124.0], [179.061005, 110.0], [341.111115, 190.0], [503.165985, 138.0], [665.218201, 411.0], [827.2724, 207.0], [867.250427, 999.0], [867.285278, 91.0], [867.369324, 227.0], [867.40863, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 129.9669 Da; putative annotation: N/A; putative formula: C3H2N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327851", "EXTRACTSCAN": "6312", "SCANS": "6312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-2904000000-4119744952aceaa11a2b"}, "peaks": [[59.012501, 41.0], [71.012497, 101.0], [72.991501, 13.0], [85.028397, 13.0], [87.007599, 11.0], [89.023102, 176.0], [101.023102, 84.0], [113.023102, 54.0], [119.033798, 57.0], [128.958496, 999.0], [143.033905, 11.0], [149.044006, 12.0], [161.0448, 27.0], [179.055206, 90.0], [341.1091, 663.0], [425.067688, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 204.1891 Da; putative annotation: N/A; putative formula: C15H24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:17131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327852", "EXTRACTSCAN": "6313", "SCANS": "6313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-8519000000-bea9f08811a85a8c7558"}, "peaks": [[57.035599, 25.0], [59.014099, 100.0], [59.018501, 138.0], [71.014801, 452.0], [73.036003, 167.0], [83.014702, 119.0], [85.026199, 180.0], [89.024696, 338.0], [96.958801, 128.0], [101.022499, 294.0], [119.042397, 142.0], [163.058304, 42.0], [181.069504, 548.0], [211.1315, 189.0], [271.218292, 161.0], [341.297485, 60.0], [341.314514, 120.0], [353.271393, 122.0], [367.276093, 999.0], [367.306885, 187.0], [368.283691, 63.0], [385.2854, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 343.1205 Da; putative annotation: N/A; putative formula: C14H21N3O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327853", "EXTRACTSCAN": "6314", "SCANS": "6314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0209000000-b814d54baf9e4f2302ac"}, "peaks": [[59.0173, 15.0], [71.015297, 10.0], [89.025803, 85.0], [90.029297, 11.0], [101.025597, 15.0], [113.024803, 25.0], [119.035103, 68.0], [120.038696, 15.0], [131.035797, 13.0], [143.034698, 23.0], [144.039001, 11.0], [149.044693, 22.0], [161.044998, 63.0], [162.046799, 24.0], [179.056, 299.0], [180.058899, 97.0], [341.109406, 999.0], [342.114105, 972.0], [343.11731, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl trans-caffeate (delta mass: 504.1052 Da; putative annotation: N/A; putative formula: C25H16N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327854", "EXTRACTSCAN": "6315", "SCANS": "6315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-0960000000-560027dfd9edd12294e9"}, "peaks": [[61.986801, 11.0], [109.028, 21.0], [116.926903, 14.0], [117.033401, 16.0], [133.028503, 53.0], [134.036102, 58.0], [135.0439, 540.0], [136.046799, 13.0], [137.022797, 23.0], [161.0233, 99.0], [178.026703, 19.0], [179.033798, 628.0], [179.050003, 15.0], [180.037094, 18.0], [193.050201, 99.0], [193.065598, 23.0], [206.057999, 11.0], [207.050095, 17.0], [207.065399, 999.0], [208.069397, 32.0], [209.059799, 15.0], [230.163406, 10.0], [237.055206, 36.0], [277.086212, 11.0], [285.114014, 32.0], [300.406708, 11.0], [300.677002, 11.0], [309.040314, 32.0], [311.054596, 25.0], [373.092896, 63.0], [395.529785, 11.0], [409.1409, 12.0], [517.254822, 14.0], [600.322327, 11.0], [670.050476, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 84.0204 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:4807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327855", "EXTRACTSCAN": "6316", "SCANS": "6316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0009000000-47dd57ba23c75b745eee"}, "peaks": [[61.9888, 14.0], [179.1091, 32.0], [227.145493, 13.0], [245.156204, 61.0], [271.13681, 57.0], [289.146088, 66.0], [295.208588, 21.0], [311.202393, 39.0], [313.218597, 85.0], [330.086914, 10.0], [330.254303, 25.0], [333.035492, 18.0], [339.197998, 605.0], [356.2323, 65.0], [357.208313, 999.0], [373.073212, 27.0], [374.073792, 26.0], [374.242706, 96.0], [380.143097, 10.0], [398.151001, 21.0], [398.281097, 10.0], [424.258698, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 421.3902 Da; putative annotation: N/A; putative formula: C23H47N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "764.515000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:3802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327856", "EXTRACTSCAN": "6317", "SCANS": "6317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9501100000-6fc75b0ea872e2bba750"}, "peaks": [[57.033798, 12.0], [59.013302, 999.0], [61.9874, 62.0], [71.0131, 650.0], [72.044701, 23.0], [72.992401, 24.0], [73.029099, 22.0], [78.999802, 19.0], [83.013496, 21.0], [85.0289, 76.0], [87.008202, 37.0], [87.044403, 12.0], [89.0242, 885.0], [90.9207, 12.0], [95.013397, 24.0], [99.0448, 12.0], [100.040497, 38.0], [100.9608, 18.0], [101.024399, 579.0], [112.985802, 16.0], [113.024597, 323.0], [119.034798, 368.0], [131.035095, 38.0], [131.072098, 14.0], [132.222595, 12.0], [139.951096, 13.0], [142.996201, 54.0], [143.034897, 92.0], [143.070801, 14.0], [149.046494, 16.0], [152.996506, 13.0], [161.024994, 43.0], [161.046295, 66.0], [179.055099, 157.0], [182.081604, 16.0], [187.098007, 13.0], [255.234299, 57.0], [256.239014, 21.0], [269.245911, 11.0], [327.439789, 12.0], [337.347687, 363.0], [365.342987, 48.0], [383.356415, 76.0], [411.423004, 11.0], [438.398285, 525.0], [438.459686, 15.0], [538.442871, 75.0], [556.460876, 17.0], [635.43988, 11.0], [718.513489, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 94.0533 Da; putative annotation: N/A; putative formula: C5H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G3:scan:120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327857", "EXTRACTSCAN": "6318", "SCANS": "6318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9800000000-3204c79a640baf5c6759"}, "peaks": [[59.013302, 998.0], [71.013298, 511.0], [73.596603, 148.0], [81.0457, 157.0], [89.024101, 699.0], [89.337303, 167.0], [92.751297, 163.0], [93.045502, 314.0], [93.5345, 163.0], [101.024399, 501.0], [111.056396, 999.0], [113.024597, 276.0], [119.035301, 342.0], [121.533302, 161.0], [125.649803, 156.0], [131.071899, 203.0], [134.385101, 190.0], [161.141907, 157.0], [196.955002, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D4_NEG:scan:1624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327858", "EXTRACTSCAN": "6319", "SCANS": "6319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1409000000-b221b58c3e86c7bf3535"}, "peaks": [[55.331501, 15.0], [61.4799, 16.0], [66.2668, 16.0], [90.5438, 19.0], [96.959396, 98.0], [98.078499, 19.0], [105.659599, 19.0], [105.988098, 18.0], [113.023499, 39.0], [126.018501, 23.0], [127.315697, 19.0], [136.088699, 19.0], [138.969696, 104.0], [173.473495, 21.0], [180.979797, 39.0], [196.144699, 22.0], [198.990601, 178.0], [282.027191, 34.0], [291.319, 19.0], [300.037811, 999.0], [324.259491, 18.0], [380.25351, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 323.8032 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.859000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098454_n:scan:99", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327859", "EXTRACTSCAN": "6320", "SCANS": "6320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m79-9811000000-f732588e6388643b8fff"}, "peaks": [[53.763699, 20.0], [54.8638, 20.0], [58.477501, 27.0], [59.009499, 33.0], [59.012402, 551.0], [61.8428, 23.0], [69.032898, 26.0], [71.008598, 41.0], [71.012398, 462.0], [72.9916, 28.0], [73.028198, 125.0], [83.012497, 39.0], [84.795403, 23.0], [85.028099, 76.0], [87.007401, 177.0], [89.023003, 999.0], [90.321404, 23.0], [92.926697, 25.0], [95.012604, 33.0], [96.958801, 75.0], [97.027901, 45.0], [101.023003, 698.0], [102.955399, 40.0], [113.023102, 407.0], [115.0392, 29.0], [119.033798, 216.0], [125.023102, 45.0], [131.033707, 60.0], [143.033905, 214.0], [149.044296, 42.0], [161.044495, 254.0], [174.955093, 87.0], [179.055298, 708.0], [193.098694, 22.0], [221.066299, 372.0], [222.892197, 23.0], [233.065506, 28.0], [298.885986, 26.0], [298.95459, 26.0], [302.717987, 27.0], [304.915588, 46.0], [323.099396, 50.0], [328.130188, 25.0], [383.120789, 189.0], [503.162109, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 176.0293 Da; putative annotation: Provitamin C - 30.0 eV; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:9893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327860", "EXTRACTSCAN": "6321", "SCANS": "6321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-5970100000-01b4d3fed57d84ef6800"}, "peaks": [[57.0331, 51.0], [59.012402, 390.0], [71.012299, 149.0], [75.007401, 70.0], [78.957802, 54.0], [85.027901, 438.0], [85.0336, 26.0], [87.007401, 43.0], [89.023201, 57.0], [95.012001, 166.0], [96.168198, 29.0], [99.007004, 140.0], [103.002098, 38.0], [107.049004, 27.0], [107.829102, 28.0], [110.973999, 53.0], [113.022697, 999.0], [115.002502, 31.0], [117.017998, 64.0], [121.027802, 138.0], [125.041496, 33.0], [127.111, 253.0], [129.0177, 38.0], [134.035507, 461.0], [135.029999, 34.0], [135.042603, 35.0], [141.014893, 125.0], [147.007706, 58.0], [152.9944, 74.0], [171.102097, 27.0], [175.022705, 234.0], [209.077896, 120.0], [219.958694, 89.0], [233.153, 71.0], [263.163391, 29.0], [277.142487, 932.0], [278.146606, 30.0], [289.140015, 913.0], [289.176392, 47.0], [290.146606, 36.0], [352.985596, 34.0], [364.980713, 35.0], [371.140106, 129.0], [392.987396, 52.0], [407.277313, 87.0], [412.985413, 29.0], [432.993713, 49.0], [452.990387, 77.0], [453.198303, 52.0], [453.259888, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 312.1359 Da; putative annotation: 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one; putative formula: C19H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:10741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327861", "EXTRACTSCAN": "6322", "SCANS": "6322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-5967000000-410feedc15f7f17a9f46"}, "peaks": [[56.6287, 26.0], [65.311501, 25.0], [68.065697, 25.0], [71.013397, 45.0], [71.053398, 26.0], [82.759903, 30.0], [83.050003, 687.0], [91.913902, 54.0], [92.310799, 28.0], [93.0345, 87.0], [95.064903, 29.0], [98.281898, 31.0], [101.060699, 175.0], [109.0298, 107.0], [116.7201, 26.0], [117.753601, 28.0], [120.846199, 34.0], [120.858002, 32.0], [121.029602, 567.0], [121.033897, 30.0], [122.033096, 60.0], [124.016998, 31.0], [125.024498, 78.0], [135.045303, 70.0], [150.032501, 49.0], [150.679703, 29.0], [161.640503, 32.0], [165.056, 119.0], [166.998398, 33.0], [168.006805, 75.0], [169.014099, 158.0], [178.073807, 33.0], [189.092194, 171.0], [203.071701, 268.0], [205.086899, 821.0], [206.090805, 101.0], [211.448105, 31.0], [216.985596, 29.0], [274.340393, 34.0], [285.384094, 32.0], [300.998993, 54.0], [311.128693, 999.0], [311.146301, 58.0], [312.132111, 249.0], [316.618896, 33.0], [325.10849, 118.0], [369.852692, 34.0], [487.967499, 36.0], [503.711792, 36.0], [544.641418, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 372.2149 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C19H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:10301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327862", "EXTRACTSCAN": "6323", "SCANS": "6323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9722000000-81d57f695571ae75b643"}, "peaks": [[51.699699, 137.0], [54.426102, 152.0], [58.9561, 157.0], [59.013199, 730.0], [65.090302, 162.0], [71.013298, 618.0], [80.8162, 167.0], [81.077698, 146.0], [85.142403, 154.0], [89.024101, 999.0], [89.234596, 201.0], [91.913399, 317.0], [101.0243, 752.0], [111.081596, 278.0], [113.024399, 342.0], [119.034897, 216.0], [137.477203, 174.0], [161.045303, 248.0], [169.014206, 236.0], [170.7686, 184.0], [172.840103, 177.0], [185.245193, 165.0], [187.097702, 354.0], [190.827301, 186.0], [210.498398, 168.0], [229.086304, 198.0], [267.480103, 185.0], [269.176514, 167.0], [294.598907, 182.0], [322.046204, 160.0], [361.186615, 178.0], [373.223114, 408.0], [395.784607, 178.0], [411.84021, 184.0], [457.356506, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 158.033 Da; putative annotation: Ureidosuccinic acid; putative formula: C5H6N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1C:scan:867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327863", "EXTRACTSCAN": "6324", "SCANS": "6324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-ee3af2dd619e8c178da0"}, "peaks": [[71.013603, 76.0], [85.029099, 17.0], [87.008499, 202.0], [103.003197, 25.0], [113.0354, 50.0], [114.998703, 14.0], [115.003403, 494.0], [157.025208, 44.0], [173.4608, 58.0], [175.024597, 999.0], [191.055893, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 248.0892 Da; putative annotation: N/A; putative formula: C10H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327864", "EXTRACTSCAN": "6325", "SCANS": "6325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3900000000-b03685beed7bd211e9a6"}, "peaks": [[57.092499, 17.0], [58.8405, 16.0], [59.0135, 90.0], [66.620499, 18.0], [71.013702, 59.0], [72.992897, 89.0], [73.8088, 18.0], [75.008698, 61.0], [80.3134, 17.0], [85.029404, 292.0], [87.044899, 78.0], [89.0243, 49.0], [92.061798, 20.0], [95.013603, 68.0], [95.187698, 19.0], [99.008598, 62.0], [101.024597, 26.0], [103.003403, 73.0], [106.792702, 20.0], [111.008797, 71.0], [113.024399, 999.0], [115.003304, 43.0], [117.019203, 28.0], [123.407402, 21.0], [129.019394, 27.0], [129.055603, 381.0], [133.014297, 52.0], [145.109894, 20.0], [149.2957, 21.0], [157.014404, 30.0], [157.050507, 450.0], [159.030197, 44.0], [173.045197, 48.0], [175.024506, 238.0], [185.081497, 125.0], [193.034897, 139.0], [247.060196, 31.0], [247.098404, 86.0], [277.701813, 20.0], [345.170898, 38.0], [347.185394, 95.0], [423.133392, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 436.2989 Da; putative annotation: N/A; putative formula: C30H36N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327865", "EXTRACTSCAN": "6326", "SCANS": "6326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7900013000-cdf6e29973432a8a53bd"}, "peaks": [[59.012402, 314.0], [65.221497, 90.0], [69.836098, 132.0], [71.012703, 390.0], [73.664703, 83.0], [79.321297, 82.0], [87.184097, 76.0], [89.023201, 981.0], [101.023003, 290.0], [113.0233, 320.0], [119.033897, 586.0], [143.033493, 183.0], [161.0448, 203.0], [179.055801, 855.0], [228.091599, 85.0], [284.873901, 79.0], [336.701385, 84.0], [443.008392, 82.0], [568.253784, 78.0], [569.346313, 411.0], [615.35083, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 190.0843 Da; putative annotation: N/A; putative formula: C8H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_6_HILICneg:scan:9574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327866", "EXTRACTSCAN": "6327", "SCANS": "6327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9616000000-f16d2702d042378e9f85"}, "peaks": [[44.998501, 39.0], [55.0191, 56.0], [59.014, 829.0], [71.014198, 331.0], [73.029701, 94.0], [83.014, 75.0], [85.0298, 149.0], [89.024498, 397.0], [95.014198, 38.0], [101.024498, 553.0], [113.024803, 216.0], [119.0354, 179.0], [143.036301, 70.0], [155.799606, 42.0], [161.045502, 211.0], [168.436493, 42.0], [179.057007, 80.0], [207.088104, 287.0], [237.092697, 75.0], [279.100708, 44.0], [306.816711, 38.0], [328.988312, 64.0], [348.992004, 37.0], [368.986694, 175.0], [369.140594, 999.0], [369.214996, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-aspartic acid (delta mass: 219.0119 Da; putative annotation: N/A; putative formula: C7H10NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_17_HILICneg:scan:8114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327867", "EXTRACTSCAN": "6328", "SCANS": "6328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-8534c19fd9bdd729c215"}, "peaks": [[46.686798, 23.0], [58.030201, 101.0], [59.014, 58.0], [61.464199, 24.0], [88.040497, 256.0], [114.020302, 104.0], [115.004402, 60.0], [130.051193, 163.0], [133.6996, 31.0], [156.029602, 23.0], [174.041107, 999.0], [196.0233, 40.0], [267.883789, 25.0], [278.028015, 39.0], [392.979095, 41.0], [393.054413, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 338.122 Da; putative annotation: N/A; putative formula: C16H23N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327868", "EXTRACTSCAN": "6329", "SCANS": "6329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6593000000-f2391a0dbfe1fc8674d8"}, "peaks": [[50.7994, 70.0], [59.012901, 87.0], [59.872898, 57.0], [62.3592, 66.0], [66.415497, 62.0], [71.012901, 209.0], [81.110199, 70.0], [89.023499, 323.0], [101.023003, 113.0], [112.620697, 70.0], [113.023804, 154.0], [131.034195, 270.0], [149.0439, 69.0], [176.616898, 64.0], [196.298492, 69.0], [223.081696, 999.0], [225.615799, 75.0], [247.647598, 69.0], [264.468811, 64.0], [264.875702, 60.0], [278.371185, 76.0], [293.778992, 69.0], [355.123596, 447.0], [367.664703, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 84.0205 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:8932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327869", "EXTRACTSCAN": "6330", "SCANS": "6330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-6900000000-8099307996280efecb1b"}, "peaks": [[59.013199, 319.0], [71.013298, 346.0], [72.016602, 15.0], [73.0289, 28.0], [85.029099, 38.0], [89.024101, 999.0], [90.027397, 30.0], [91.914001, 15.0], [99.008598, 26.0], [101.0242, 349.0], [102.027603, 13.0], [113.024399, 117.0], [119.034897, 75.0], [125.0242, 24.0], [129.019302, 30.0], [131.034897, 544.0], [132.0383, 25.0], [143.034897, 14.0], [149.045395, 719.0], [150.048706, 42.0], [169.014099, 10.0], [173.045303, 15.0], [191.056, 432.0], [192.059296, 40.0], [221.066803, 13.0], [251.077103, 16.0], [311.098297, 13.0], [311.128906, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 226.0686 Da; putative annotation: N/A; putative formula: C7H14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:8403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327870", "EXTRACTSCAN": "6331", "SCANS": "6331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4529000000-9d769903b18ec77e6774"}, "peaks": [[59.013199, 109.0], [71.013298, 100.0], [73.028999, 11.0], [83.049797, 374.0], [84.053101, 20.0], [85.029198, 34.0], [89.024101, 136.0], [91.912804, 10.0], [93.034302, 31.0], [101.024101, 17.0], [109.029503, 32.0], [113.0243, 15.0], [119.034897, 10.0], [121.029404, 259.0], [122.032799, 26.0], [125.024399, 15.0], [147.045105, 31.0], [169.014297, 22.0], [187.076294, 12.0], [189.091995, 500.0], [189.1008, 12.0], [190.095306, 72.0], [205.086807, 308.0], [206.090302, 40.0], [217.086807, 12.0], [311.128815, 999.0], [312.132294, 246.0], [313.134796, 20.0], [341.139313, 20.0], [344.126312, 42.0], [355.11911, 23.0], [359.149902, 192.0], [360.1539, 46.0], [491.191895, 96.0], [492.194794, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 528.1611 Da; putative annotation: N/A; putative formula: C24H28N6O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_63RM_BESC-845-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run750:scan:2404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327871", "EXTRACTSCAN": "6332", "SCANS": "6332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900540000-2ac226b09cdda0020f2f"}, "peaks": [[101.024399, 10.0], [109.029503, 72.0], [111.045197, 170.0], [113.024399, 22.0], [121.029503, 383.0], [123.045097, 386.0], [127.0401, 12.0], [137.024399, 232.0], [155.035004, 399.0], [161.045593, 111.0], [213.055801, 23.0], [273.098114, 15.0], [285.097992, 82.0], [317.087708, 73.0], [389.124207, 23.0], [405.118988, 103.0], [421.114197, 14.0], [423.129211, 999.0], [449.108887, 11.0], [527.15509, 819.0], [561.161011, 69.0], [621.197388, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 356.11 Da; putative annotation: N/A; putative formula: C21H16N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:10612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327872", "EXTRACTSCAN": "6333", "SCANS": "6333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3889000000-10c160cad35580e9b177"}, "peaks": [[55.810699, 15.0], [59.013199, 34.0], [68.512802, 15.0], [71.013397, 24.0], [74.318604, 14.0], [76.399902, 15.0], [77.046402, 14.0], [83.049797, 286.0], [84.060303, 15.0], [89.024101, 21.0], [91.912697, 25.0], [91.9151, 18.0], [93.034401, 67.0], [109.029701, 32.0], [121.029404, 315.0], [121.0336, 19.0], [125.024803, 14.0], [134.037704, 29.0], [135.045395, 16.0], [149.061005, 50.0], [160.017105, 19.0], [169.014603, 22.0], [174.169296, 17.0], [175.0401, 86.0], [176.048203, 22.0], [189.091797, 85.0], [191.071198, 108.0], [192.0755, 17.0], [193.050507, 286.0], [194.054092, 36.0], [205.086807, 465.0], [205.095703, 30.0], [206.090698, 51.0], [207.066498, 35.0], [208.069901, 17.0], [235.060898, 289.0], [236.065201, 24.0], [265.071411, 119.0], [295.082214, 173.0], [296.087006, 24.0], [311.128693, 999.0], [311.146912, 39.0], [312.131989, 194.0], [312.148712, 21.0], [314.77121, 16.0], [322.244293, 16.0], [348.721985, 18.0], [522.825684, 17.0], [564.247375, 17.0], [614.701782, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 462.1352 Da; putative annotation: N/A; putative formula: C16H26N6O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:8049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327873", "EXTRACTSCAN": "6334", "SCANS": "6334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4669010000-821b9f181264a7b8fcfa"}, "peaks": [[50.198299, 34.0], [54.6576, 30.0], [59.681499, 31.0], [60.4608, 32.0], [61.532501, 43.0], [62.034, 33.0], [63.740799, 37.0], [76.388, 43.0], [76.400703, 44.0], [81.3013, 45.0], [82.0401, 36.0], [83.049797, 209.0], [84.209, 37.0], [109.029297, 76.0], [109.555496, 39.0], [120.781197, 37.0], [121.029297, 130.0], [125.198898, 47.0], [133.6745, 36.0], [135.029694, 207.0], [144.887405, 39.0], [147.045105, 73.0], [163.039902, 85.0], [169.014404, 92.0], [179.035095, 46.0], [179.071198, 49.0], [203.071396, 50.0], [205.0867, 688.0], [206.090393, 82.0], [235.192001, 41.0], [257.2388, 42.0], [281.030792, 66.0], [312.135895, 49.0], [316.973114, 42.0], [325.108307, 71.0], [327.123505, 999.0], [328.126709, 168.0], [337.566986, 48.0], [404.188202, 42.0], [419.407593, 41.0], [433.384491, 45.0], [507.187286, 61.0], [519.340271, 42.0], [528.258911, 50.0], [541.443481, 40.0], [551.91449, 40.0], [663.286011, 48.0], [672.323486, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kipukasin I (delta mass: 816.2559 Da; putative annotation: N/A; putative formula: C44H41N4O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1223.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_RE2_01_8488:scan:265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327874", "EXTRACTSCAN": "6335", "SCANS": "6335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu0-0900300000-8ccf545f05dcc8b0af8a"}, "peaks": [[111.020599, 999.0], [112.023499, 19.0], [122.038002, 75.0], [137.0616, 408.0], [138.062393, 10.0], [152.035706, 25.0], [154.025696, 25.0], [181.050797, 935.0], [182.052094, 54.0], [225.051498, 46.0], [243.064804, 96.0], [295.089813, 10.0], [364.104309, 17.0], [407.111115, 930.0], [408.112091, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380242-01_C30H42O9_Card-20(22)-enolide, 1,3-bis(acetyloxy)-14,15-epoxy-7,21-dihydroxy-4,4,8-trimethyl-, (1alpha,3alpha,7alpha,9xi,13alpha,15beta,17alpha)- (delta mass: 546.2928 Da; putative annotation: N/A; putative formula: C26H34N12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1091.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G9_GG9_01_8245:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327875", "EXTRACTSCAN": "6336", "SCANS": "6336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0001690000-22fc0128c5cdbfe2aec9"}, "peaks": [[95.049202, 10.0], [97.066498, 18.0], [137.060394, 27.0], [181.122803, 13.0], [283.169189, 47.0], [301.178192, 31.0], [321.205109, 10.0], [335.222412, 20.0], [355.22641, 15.0], [389.268799, 16.0], [399.254303, 137.0], [400.255188, 15.0], [417.265015, 461.0], [418.2659, 52.0], [441.264099, 35.0], [459.276093, 252.0], [460.278015, 37.0], [501.287811, 15.0], [503.26059, 12.0], [545.275574, 999.0], [546.279907, 187.0], [547.281128, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 57.9593 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_A_Neg_MS2_rep1:scan:3467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327876", "EXTRACTSCAN": "6337", "SCANS": "6337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0090700000-d3a9caecb1d95dd479fd"}, "peaks": [[152.995804, 62.0], [153.998001, 28.0], [162.841599, 21.0], [179.043503, 13.0], [210.952301, 28.0], [213.442093, 13.0], [227.030899, 78.0], [228.034302, 15.0], [255.231796, 999.0], [255.667801, 18.0], [256.236206, 51.0], [257.080688, 20.0], [257.815887, 11.0], [265.178314, 27.0], [269.214294, 15.0], [296.230194, 17.0], [307.22879, 17.0], [310.218597, 17.0], [325.182007, 21.0], [373.021698, 15.0], [377.216797, 15.0], [391.226105, 21.0], [392.226288, 17.0], [409.228912, 12.0], [424.110687, 15.0], [454.729889, 23.0], [461.197815, 21.0], [482.870392, 17.0], [483.27179, 863.0], [484.132202, 12.0], [484.273407, 105.0], [484.569702, 20.0], [495.102814, 12.0], [502.212585, 13.0], [503.269012, 21.0], [510.380615, 11.0], [539.265808, 17.0], [540.265076, 26.0], [541.286072, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 43.8963 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.942000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:SF_12C_WT2_NEG:scan:3263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327877", "EXTRACTSCAN": "6338", "SCANS": "6338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-c7d168c485a501a71e25"}, "peaks": [[61.987999, 31.0], [99.926003, 33.0], [115.9207, 20.0], [116.928802, 14.0], [141.868195, 150.0], [144.045502, 999.0], [159.878601, 64.0], [187.861404, 12.0], [188.035294, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nis(monooleoylglycero)phosphate (S,R Isomer) (delta mass: 375.5152 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1149.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:SB-2-neg:scan:5091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327878", "EXTRACTSCAN": "6339", "SCANS": "6339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000300-c0cc220a4a42b5b51cac"}, "peaks": [[195.426697, 10.0], [241.217499, 11.0], [253.217804, 30.0], [255.232605, 12.0], [281.247986, 999.0], [281.258209, 12.0], [282.252106, 45.0], [309.280487, 12.0], [389.209991, 14.0], [412.140594, 11.0], [417.240204, 25.0], [484.263794, 11.0], [491.278015, 20.0], [509.287903, 23.0], [771.36438, 11.0], [773.531311, 395.0], [773.577087, 11.0], [956.93927, 18.0], [1029.481323, 13.0], [1128.074341, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Malic acid (delta mass: 134.0258 Da; putative annotation: N/A; putative formula: C2H6N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Pooled_Beers_multibeers_5:scan:5644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327879", "EXTRACTSCAN": "6340", "SCANS": "6340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-83afa319cf618e99c7fe"}, "peaks": [[59.012402, 11.0], [59.012901, 19.0], [59.013302, 20.0], [59.013699, 13.0], [71.0112, 18.0], [71.011803, 61.0], [71.012299, 166.0], [71.012901, 280.0], [71.013496, 346.0], [71.014, 258.0], [71.014603, 146.0], [71.015198, 45.0], [71.015701, 10.0], [72.990799, 11.0], [72.991402, 37.0], [72.991997, 67.0], [72.992599, 94.0], [72.993202, 80.0], [72.993797, 48.0], [72.9944, 18.0], [89.022697, 11.0], [89.023499, 22.0], [89.0243, 33.0], [89.025101, 32.0], [89.025902, 19.0], [114.999199, 31.0], [115.000397, 116.0], [115.001503, 266.0], [115.002701, 429.0], [115.003899, 471.0], [115.005096, 321.0], [115.006203, 167.0], [115.007401, 49.0], [115.008598, 14.0], [133.005096, 14.0], [133.0065, 19.0], [133.007996, 34.0], [133.009399, 117.0], [133.010895, 383.0], [133.012405, 706.0], [133.013794, 999.0], [133.015305, 866.0], [133.016693, 527.0], [133.018204, 214.0], [133.019608, 59.0], [133.021103, 20.0], [133.022507, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU032353 Propyl gallate|propyl 3,4,5-trihydroxybenzoate (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:6514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327880", "EXTRACTSCAN": "6341", "SCANS": "6341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-1920000000-48aa67266c9cb4b9a193"}, "peaks": [[66.048302, 67.0], [71.013496, 88.0], [71.141998, 64.0], [71.636299, 76.0], [79.3834, 71.0], [84.768501, 63.0], [86.754799, 64.0], [91.908401, 160.0], [111.008698, 244.0], [117.898804, 66.0], [123.008797, 92.0], [123.772598, 70.0], [124.0168, 89.0], [125.024498, 961.0], [127.003601, 95.0], [136.988098, 152.0], [139.003799, 259.0], [140.011307, 328.0], [154.999695, 77.0], [168.006393, 337.0], [169.014496, 592.0], [183.688293, 73.0], [192.989899, 81.0], [211.0616, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 270.0889 Da; putative annotation: N/A; putative formula: C16H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:1130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327881", "EXTRACTSCAN": "6342", "SCANS": "6342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9820000000-7e17401b907155fbedca"}, "peaks": [[51.291599, 18.0], [51.891399, 25.0], [54.409801, 16.0], [57.0336, 35.0], [59.013, 217.0], [64.293098, 18.0], [64.404701, 20.0], [66.792, 20.0], [71.0131, 35.0], [72.992401, 30.0], [75.008202, 145.0], [81.265701, 20.0], [85.028999, 551.0], [87.008202, 47.0], [88.048798, 23.0], [89.024002, 22.0], [94.138199, 22.0], [95.013397, 161.0], [96.959702, 24.0], [99.008499, 149.0], [103.003098, 44.0], [104.953796, 46.0], [112.985199, 32.0], [113.024399, 999.0], [113.032204, 38.0], [117.019203, 36.0], [119.5961, 25.0], [129.019699, 45.0], [159.202805, 24.0], [172.940704, 30.0], [175.025208, 110.0], [254.058701, 233.0], [269.045807, 56.0], [269.082794, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 104.0261 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327882", "EXTRACTSCAN": "6343", "SCANS": "6343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-6901200000-36cbaeb7a125a7fd6860"}, "peaks": [[52.788799, 17.0], [52.792599, 32.0], [55.834499, 12.0], [57.033199, 16.0], [57.722599, 13.0], [59.0126, 159.0], [64.822502, 14.0], [69.032997, 14.0], [69.943497, 49.0], [71.012497, 177.0], [72.991798, 26.0], [75.007401, 168.0], [85.028198, 155.0], [87.0075, 66.0], [89.023003, 27.0], [95.012497, 61.0], [96.778099, 29.0], [99.007599, 104.0], [103.5187, 13.0], [106.364098, 12.0], [113.023003, 258.0], [117.017899, 19.0], [121.028, 999.0], [121.037201, 26.0], [121.041, 18.0], [121.073196, 15.0], [123.043999, 14.0], [125.095703, 17.0], [125.862801, 14.0], [129.018005, 16.0], [138.803207, 14.0], [145.027496, 14.0], [148.014801, 20.0], [156.020401, 19.0], [165.054199, 17.0], [175.022903, 20.0], [231.050903, 19.0], [239.033905, 19.0], [240.042892, 21.0], [284.032196, 23.0], [298.668701, 15.0], [312.027191, 52.0], [353.088104, 197.0], [475.131287, 469.0], [475.231293, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 362.0827 Da; putative annotation: N/A; putative formula: C18H18O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096906_n:scan:106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327883", "EXTRACTSCAN": "6344", "SCANS": "6344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7903000000-290f9e47e52087a02c05"}, "peaks": [[57.974098, 100.0], [59.012402, 333.0], [71.012398, 354.0], [73.028, 106.0], [78.957603, 523.0], [87.007401, 111.0], [89.017799, 51.0], [89.023003, 782.0], [91.905197, 46.0], [92.926598, 551.0], [94.923698, 654.0], [96.9207, 115.0], [96.958603, 112.0], [96.968102, 174.0], [101.023003, 589.0], [108.900398, 178.0], [110.897697, 188.0], [113.023201, 320.0], [119.033699, 214.0], [124.006699, 45.0], [125.023697, 49.0], [126.903801, 997.0], [126.912697, 61.0], [131.033707, 69.0], [143.033905, 160.0], [149.044403, 53.0], [154.926804, 72.0], [161.044601, 381.0], [167.020004, 99.0], [179.055298, 999.0], [180.059097, 66.0], [221.066299, 342.0], [292.829987, 77.0], [323.099792, 45.0], [330.805511, 57.0], [341.109589, 291.0], [354.794403, 87.0], [372.802307, 54.0], [379.085205, 78.0], [383.119812, 772.0], [384.123291, 45.0], [385.126007, 100.0], [386.733307, 66.0], [410.757904, 44.0], [428.728394, 55.0], [430.721985, 67.0], [443.138611, 45.0], [486.680206, 51.0], [503.160309, 178.0], [541.136108, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 41.0256 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "108.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:15046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327884", "EXTRACTSCAN": "6345", "SCANS": "6345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-067i-9100000000-ec2847c4626cc071b266"}, "peaks": [[50.0112, 133.0], [50.3489, 157.0], [52.009201, 135.0], [52.366001, 127.0], [61.3997, 143.0], [62.552601, 143.0], [65.013496, 207.0], [65.997498, 424.0], [66.7873, 125.0], [67.029099, 999.0], [76.386398, 146.0], [77.484497, 142.0], [79.327499, 137.0], [81.008499, 276.0], [81.044701, 581.0], [90.008698, 673.0], [108.019501, 576.0], [108.044197, 180.0], [108.055702, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 537.15 Da; putative annotation: N/A; putative formula: C17H29N7O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "712.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_17:scan:3785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327885", "EXTRACTSCAN": "6346", "SCANS": "6346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2690100000-54422019f2f2e7c5da6f"}, "peaks": [[59.012798, 33.0], [71.012703, 28.0], [75.007698, 27.0], [85.028397, 138.0], [87.0075, 11.0], [95.012703, 49.0], [99.007599, 54.0], [103.002602, 41.0], [113.0233, 476.0], [114.026398, 12.0], [115.002602, 16.0], [117.018204, 23.0], [129.018295, 18.0], [175.023804, 226.0], [268.9729, 11.0], [269.044891, 999.0], [270.048401, 73.0], [445.076904, 151.0], [446.079498, 14.0], [536.306213, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 508.1606 Da; putative annotation: N/A; putative formula: C26H20N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_6_Col_FR_0h_5ul_ddms2:scan:3193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327886", "EXTRACTSCAN": "6347", "SCANS": "6347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-261506e92b15df64430f"}, "peaks": [[56.886799, 13.0], [56.991402, 13.0], [59.5905, 13.0], [60.560101, 11.0], [62.368198, 13.0], [66.503998, 13.0], [71.012901, 90.0], [71.335297, 13.0], [73.514702, 12.0], [74.932297, 12.0], [94.840401, 14.0], [100.830597, 14.0], [109.571404, 19.0], [115.002899, 57.0], [121.028702, 21.0], [122.036598, 21.0], [128.943695, 12.0], [130.652695, 14.0], [131.216797, 13.0], [133.028702, 43.0], [133.414505, 14.0], [134.036499, 526.0], [137.023697, 60.0], [146.741302, 15.0], [149.023697, 46.0], [149.060104, 171.0], [150.031601, 88.0], [150.360397, 13.0], [154.805206, 13.0], [155.527893, 13.0], [163.061203, 14.0], [165.054993, 98.0], [178.026703, 299.0], [193.050293, 999.0], [195.065994, 26.0], [303.4758, 30.0], [307.406189, 15.0], [335.539886, 14.0], [366.114685, 16.0], [452.006897, 15.0], [637.464783, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381190-01_C27H29N5O5_ (delta mass: 503.246 Da; putative annotation: N/A; putative formula: C34H33NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1005.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8498:scan:423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327887", "EXTRACTSCAN": "6348", "SCANS": "6348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0090500000-0b3575928305aeb2f5dc"}, "peaks": [[145.041595, 46.0], [160.051895, 17.0], [161.035202, 12.0], [170.036301, 11.0], [197.062698, 20.0], [199.051605, 18.0], [199.089905, 28.0], [214.098801, 15.0], [225.055496, 110.0], [226.060501, 12.0], [227.082901, 78.0], [239.070099, 28.0], [240.077805, 29.0], [240.113907, 64.0], [268.110413, 999.0], [269.11441, 82.0], [313.130096, 22.0], [484.201508, 727.0], [485.205994, 114.0], [502.209106, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 418.1269 Da; putative annotation: N/A; putative formula: C24H23N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:10910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327888", "EXTRACTSCAN": "6349", "SCANS": "6349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4409000000-faa8a19251bf43ef0db3"}, "peaks": [[56.739101, 15.0], [57.402901, 17.0], [58.487202, 18.0], [59.0131, 21.0], [59.542198, 15.0], [63.944401, 18.0], [71.012802, 32.0], [75.007797, 58.0], [75.211197, 23.0], [87.607697, 21.0], [89.023201, 146.0], [89.2267, 21.0], [92.216698, 81.0], [92.223099, 40.0], [99.973999, 23.0], [101.023598, 44.0], [108.2257, 20.0], [113.023804, 26.0], [115.053001, 21.0], [116.029404, 21.0], [119.033997, 115.0], [119.117798, 19.0], [143.033493, 33.0], [161.044601, 38.0], [179.054703, 211.0], [217.396393, 21.0], [341.105988, 999.0], [411.309387, 25.0], [594.264282, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 352.1477 Da; putative annotation: N/A; putative formula: C15H29O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B5_620:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327889", "EXTRACTSCAN": "6350", "SCANS": "6350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-5900000000-979d022fedd13fa14507"}, "peaks": [[55.0182, 31.0], [58.029099, 57.0], [59.0131, 874.0], [59.0163, 12.0], [71.013199, 104.0], [72.0084, 22.0], [72.992302, 14.0], [82.029404, 16.0], [83.013496, 71.0], [89.024002, 225.0], [100.040298, 390.0], [100.046997, 10.0], [101.0243, 619.0], [119.035004, 999.0], [142.050995, 113.0], [160.061905, 12.0], [202.072495, 18.0], [220.082703, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 224.0496 Da; putative annotation: N/A; putative formula: C5H13N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:1555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327890", "EXTRACTSCAN": "6351", "SCANS": "6351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0950000000-a43c34bcdd7887ab41ff"}, "peaks": [[123.030403, 40.0], [139.028198, 43.0], [154.122604, 23.0], [174.089905, 84.0], [192.102402, 999.0], [210.112701, 563.0], [210.128693, 79.0], [254.108505, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Asn (delta mass: 97.9803 Da; putative annotation: N/A; putative formula: H-2N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-06282018-3:scan:237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327891", "EXTRACTSCAN": "6352", "SCANS": "6352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4590000000-0762af3ed95184c29a64"}, "peaks": [[58.0303, 68.0], [61.242699, 34.0], [70.031601, 135.0], [74.226196, 34.0], [78.961098, 101.0], [79.354202, 34.0], [81.488602, 34.0], [85.034599, 34.0], [95.025703, 34.0], [96.006599, 135.0], [96.970398, 135.0], [98.012901, 34.0], [98.152802, 34.0], [98.5924, 34.0], [99.573196, 34.0], [101.848396, 34.0], [111.0616, 34.0], [112.716103, 34.0], [113.0746, 243.0], [114.019203, 209.0], [114.607903, 34.0], [115.370796, 34.0], [115.728897, 34.0], [116.1241, 34.0], [117.621201, 34.0], [120.765198, 34.0], [122.093697, 34.0], [124.060699, 34.0], [125.056396, 34.0], [129.351898, 34.0], [131.033493, 34.0], [132.001602, 34.0], [138.979599, 34.0], [139.084503, 68.0], [140.998901, 34.0], [141.468704, 34.0], [145.176498, 34.0], [146.048599, 34.0], [168.084503, 68.0], [210.088303, 621.0], [211.096207, 68.0], [214.264603, 34.0], [218.087708, 34.0], [218.227402, 34.0], [228.1026, 999.0], [228.486496, 34.0], [228.661499, 34.0], [229.107895, 68.0], [230.473206, 34.0], [326.036713, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Carboxymethyl)-1-.beta.-D-glucopyranosyl-1H-indole (delta mass: 208.0585 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:3779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327892", "EXTRACTSCAN": "6353", "SCANS": "6353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0739000000-447f11d5634831536cc6"}, "peaks": [[101.023399, 160.0], [113.024002, 74.0], [130.064499, 63.0], [141.743103, 43.0], [173.541794, 550.0], [288.286591, 47.0], [292.117798, 373.0], [293.120789, 51.0], [336.062012, 59.0], [336.107697, 999.0], [365.272797, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385740-01!(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (delta mass: 466.1386 Da; putative annotation: N/A; putative formula: C22H26O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_BG10_01_3288:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327893", "EXTRACTSCAN": "6354", "SCANS": "6354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901010000-5954bdf034fe26bb90d9"}, "peaks": [[93.034698, 31.0], [117.034599, 31.0], [133.031006, 71.0], [134.034897, 148.0], [135.043793, 143.0], [137.025497, 118.0], [155.034103, 156.0], [161.024597, 257.0], [161.203903, 16.0], [162.032394, 22.0], [172.804993, 12.0], [173.046402, 999.0], [173.228897, 16.0], [174.046005, 64.0], [175.039307, 12.0], [179.034195, 80.0], [180.215698, 14.0], [189.046906, 21.0], [191.056, 20.0], [193.0504, 229.0], [195.526398, 18.0], [335.079987, 44.0], [336.076385, 24.0], [349.104889, 33.0], [353.098389, 46.0], [367.109894, 205.0], [368.099304, 19.0], [369.129303, 18.0], [390.177704, 14.0], [462.198608, 16.0], [463.242615, 22.0], [529.139282, 237.0], [530.136414, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327894", "EXTRACTSCAN": "6355", "SCANS": "6355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1610900000-cca8dfcd3faf31047564"}, "peaks": [[53.5326, 29.0], [59.013599, 38.0], [59.1269, 26.0], [75.008499, 30.0], [85.029602, 45.0], [85.647301, 28.0], [102.053902, 27.0], [113.024399, 436.0], [136.893799, 29.0], [164.7285, 34.0], [175.024597, 173.0], [256.171204, 74.0], [290.633606, 39.0], [432.203003, 999.0], [500.187195, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 48.0151 Da; putative annotation: N/A; putative formula: C3N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:5383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327895", "EXTRACTSCAN": "6356", "SCANS": "6356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3915000000-0b2ce6ad580eb0fc8810"}, "peaks": [[59.012798, 223.0], [62.6861, 29.0], [65.106499, 30.0], [65.641998, 29.0], [67.8927, 32.0], [69.208702, 31.0], [71.012802, 186.0], [86.513702, 31.0], [89.023399, 497.0], [101.0233, 137.0], [113.023201, 118.0], [119.033897, 54.0], [130.424698, 33.0], [131.033997, 46.0], [131.997299, 32.0], [135.044296, 35.0], [136.051697, 95.0], [143.033905, 64.0], [150.031296, 258.0], [150.658798, 32.0], [151.039093, 118.0], [161.044601, 58.0], [164.046906, 92.0], [165.054794, 475.0], [168.860504, 39.0], [179.055099, 327.0], [181.049606, 91.0], [195.065506, 546.0], [211.133102, 201.0], [215.0858, 30.0], [216.974594, 43.0], [216.987, 53.0], [231.7547, 34.0], [265.143097, 39.0], [283.095703, 66.0], [284.104309, 39.0], [303.508087, 38.0], [311.091797, 102.0], [343.118011, 999.0], [391.139404, 163.0], [391.197601, 124.0], [391.269592, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 185.0245 Da; putative annotation: N/A; putative formula: C7H8NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_HypertriglyceridemicPlasma:scan:3662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327896", "EXTRACTSCAN": "6357", "SCANS": "6357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-4900000000-f65c790d7875043d9d7f"}, "peaks": [[57.034302, 24.0], [57.808899, 15.0], [59.013599, 134.0], [71.013702, 63.0], [72.992798, 24.0], [73.029198, 17.0], [75.008598, 108.0], [85.029404, 361.0], [87.008598, 25.0], [89.0242, 30.0], [92.940598, 16.0], [95.013802, 118.0], [99.008598, 147.0], [103.003601, 70.0], [113.016403, 38.0], [113.024399, 999.0], [115.003799, 38.0], [117.019402, 86.0], [129.019196, 62.0], [148.040497, 116.0], [157.013901, 21.0], [175.024704, 166.0], [184.000504, 28.0], [184.017105, 762.0], [206.970795, 15.0], [262.134308, 17.0], [328.736206, 18.0], [350.865692, 19.0], [360.050201, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 62.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:9545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327897", "EXTRACTSCAN": "6358", "SCANS": "6358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-e19eaabcc0d9ee0f701d"}, "peaks": [[59.013699, 15.0], [79.957603, 65.0], [80.965698, 19.0], [119.050797, 24.0], [125.0243, 20.0], [128.995605, 11.0], [134.060394, 38.0], [135.043198, 11.0], [142.065598, 21.0], [146.024506, 16.0], [147.033096, 186.0], [148.035904, 23.0], [153.056198, 10.0], [155.108093, 13.0], [160.039795, 32.0], [161.047302, 28.0], [161.539597, 11.0], [162.056, 999.0], [163.059799, 140.0], [164.064896, 23.0], [173.082108, 12.0], [183.136002, 10.0], [185.1194, 18.0], [201.027603, 11.0], [201.112595, 16.0], [203.127197, 17.0], [206.084503, 11.0], [211.084702, 80.0], [212.076401, 76.0], [213.113998, 19.0], [217.002594, 44.0], [217.108704, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 374.1383 Da; putative annotation: N/A; putative formula: C14H18N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:4577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327898", "EXTRACTSCAN": "6359", "SCANS": "6359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-5914050000-2fa3b7909961c2584626"}, "peaks": [[53.420502, 23.0], [54.991402, 22.0], [57.073002, 26.0], [57.095001, 21.0], [63.8437, 22.0], [66.149902, 21.0], [68.552498, 21.0], [71.013802, 56.0], [71.112999, 24.0], [75.009003, 27.0], [85.0298, 433.0], [87.009102, 48.0], [89.024597, 35.0], [95.014297, 211.0], [99.009201, 119.0], [103.003899, 29.0], [109.699997, 21.0], [113.025002, 991.0], [115.003899, 36.0], [117.0196, 45.0], [129.019699, 41.0], [131.035004, 22.0], [148.766907, 24.0], [148.775604, 39.0], [148.783798, 42.0], [148.801605, 51.0], [148.810898, 33.0], [152.346405, 23.0], [163.167603, 23.0], [163.705902, 21.0], [168.5979, 24.0], [173.472595, 52.0], [175.025696, 236.0], [186.106506, 22.0], [206.131195, 23.0], [228.891602, 24.0], [230.468903, 21.0], [238.1297, 22.0], [261.132812, 23.0], [267.067993, 23.0], [269.083588, 73.0], [283.924286, 21.0], [284.106598, 29.0], [311.094086, 122.0], [315.803894, 21.0], [340.096985, 157.0], [343.120514, 388.0], [355.120697, 242.0], [357.411713, 23.0], [549.164917, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 314.2242 Da; putative annotation: N/A; putative formula: C21H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327899", "EXTRACTSCAN": "6360", "SCANS": "6360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9500000000-8df1ec6e99fcf849818b"}, "peaks": [[57.033001, 108.0], [57.143902, 80.0], [59.010101, 73.0], [59.012501, 732.0], [59.914001, 77.0], [66.862701, 96.0], [68.966499, 92.0], [71.012497, 524.0], [72.9916, 999.0], [73.028, 204.0], [75.007202, 315.0], [85.028, 775.0], [87.007301, 111.0], [89.022697, 316.0], [91.792503, 121.0], [101.022797, 296.0], [103.002403, 508.0], [113.022903, 857.0], [131.033401, 133.0], [147.535202, 105.0], [175.024597, 137.0], [191.331497, 110.0], [193.034607, 423.0], [219.728195, 126.0], [231.864197, 112.0], [260.097687, 96.0], [507.261993, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 306.0955 Da; putative annotation: N/A; putative formula: C15H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:8057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327900", "EXTRACTSCAN": "6361", "SCANS": "6361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6739000000-f8e223fedc5128f7eaf3"}, "peaks": [[53.087399, 74.0], [53.833, 58.0], [60.795799, 74.0], [61.968102, 68.0], [63.659302, 60.0], [65.786301, 63.0], [66.424698, 70.0], [70.566101, 62.0], [74.699402, 65.0], [76.208504, 70.0], [77.082298, 76.0], [81.898499, 74.0], [83.049797, 215.0], [89.024002, 90.0], [91.912804, 93.0], [94.843903, 70.0], [96.213799, 66.0], [96.880798, 66.0], [104.029198, 73.0], [111.226402, 81.0], [121.029297, 171.0], [123.008698, 139.0], [123.568001, 85.0], [125.0243, 146.0], [142.312897, 75.0], [157.565903, 73.0], [169.014008, 663.0], [176.382904, 74.0], [205.087006, 586.0], [206.090103, 78.0], [235.967499, 84.0], [253.419006, 85.0], [300.99939, 325.0], [327.123596, 999.0], [328.127197, 356.0], [344.089386, 88.0], [356.062988, 83.0], [395.203186, 79.0], [396.446106, 80.0], [528.302673, 96.0], [611.879822, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 168.9858 Da; putative annotation: N/A; putative formula: C2H3NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_16:scan:5169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327901", "EXTRACTSCAN": "6362", "SCANS": "6362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9843000000-0bf91a6cb565cfd3b426"}, "peaks": [[57.033401, 52.0], [59.012699, 32.0], [71.012802, 35.0], [74.023697, 30.0], [75.007599, 86.0], [85.028397, 999.0], [86.031502, 68.0], [88.0392, 30.0], [89.0233, 68.0], [96.008003, 115.0], [98.023697, 24.0], [110.023598, 26.0], [111.007599, 43.0], [112.039299, 93.0], [112.936302, 38.0], [113.0345, 37.0], [115.002502, 120.0], [126.055, 63.0], [129.018204, 112.0], [129.102005, 57.0], [130.086395, 23.0], [131.045395, 23.0], [132.029099, 108.0], [147.028702, 177.0], [165.102493, 34.0], [166.085907, 54.0], [167.033203, 40.0], [168.028702, 63.0], [183.113403, 30.0], [191.018707, 236.0], [204.033005, 22.0], [208.109299, 30.0], [209.029495, 161.0], [209.092102, 100.0], [210.075897, 25.0], [211.034805, 27.0], [226.119003, 97.0], [227.102905, 95.0], [244.128998, 54.0], [245.112305, 33.0], [246.061707, 44.0], [280.049103, 132.0], [281.114685, 23.0], [324.119385, 116.0], [325.109009, 29.0], [341.145386, 34.0], [342.1297, 146.0], [359.06839, 24.0], [360.006104, 144.0], [360.140991, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 256.1675 Da; putative annotation: N/A; putative formula: C14H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327902", "EXTRACTSCAN": "6363", "SCANS": "6363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9542000000-663b53d02ecb0cc0f132"}, "peaks": [[59.013901, 999.0], [59.429401, 57.0], [59.491699, 57.0], [59.727501, 57.0], [68.995697, 116.0], [71.013901, 501.0], [73.029404, 200.0], [85.029503, 168.0], [86.492599, 67.0], [89.024399, 287.0], [100.835899, 72.0], [101.0243, 473.0], [102.439301, 81.0], [107.330803, 74.0], [113.024696, 121.0], [119.034897, 108.0], [119.215103, 70.0], [124.972603, 70.0], [135.369507, 79.0], [161.045593, 211.0], [189.018402, 116.0], [201.113495, 108.0], [227.129807, 92.0], [243.124603, 262.0], [251.077194, 108.0], [260.697906, 80.0], [273.031586, 167.0], [287.150513, 300.0], [301.031189, 140.0], [302.03479, 204.0], [341.069885, 136.0], [389.218506, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRIDOXINE (delta mass: 169.0712 Da; putative annotation: N/A; putative formula: C4H7N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S2_W1:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327903", "EXTRACTSCAN": "6364", "SCANS": "6364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-4f632572727e01883d75"}, "peaks": [[92.056297, 14.0], [107.037201, 20.0], [108.044197, 39.0], [116.073402, 20.0], [120.045502, 23.0], [121.051399, 42.0], [122.061203, 311.0], [125.0177, 11.0], [135.035202, 50.0], [138.055496, 159.0], [150.055298, 999.0], [166.050903, 229.0], [168.065506, 804.0], [169.098999, 56.0], [249.134705, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 148.0609 Da; putative annotation: N/A; putative formula: C4H4N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:8295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327904", "EXTRACTSCAN": "6365", "SCANS": "6365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3469000000-1105e82f61e9de0ad91e"}, "peaks": [[57.034, 12.0], [59.013302, 43.0], [71.013397, 25.0], [83.050003, 244.0], [89.0242, 43.0], [109.029602, 63.0], [121.029602, 279.0], [147.045197, 87.0], [179.071304, 77.0], [205.086899, 713.0], [217.087204, 12.0], [327.123688, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 152.0109 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:10216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327905", "EXTRACTSCAN": "6366", "SCANS": "6366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4559000000-5620bed1ee117ef23278"}, "peaks": [[50.353001, 35.0], [51.5797, 35.0], [61.363899, 40.0], [61.987701, 85.0], [61.993198, 44.0], [65.076202, 41.0], [78.958603, 44.0], [82.676201, 46.0], [83.049797, 180.0], [83.846397, 40.0], [86.181099, 41.0], [87.595901, 44.0], [107.492203, 44.0], [108.097099, 45.0], [109.029602, 49.0], [112.985397, 57.0], [118.339302, 42.0], [120.205101, 42.0], [121.029701, 179.0], [125.024498, 63.0], [147.045197, 52.0], [158.474503, 46.0], [163.470795, 49.0], [165.605698, 50.0], [169.014404, 60.0], [173.045197, 57.0], [205.087006, 639.0], [206.090195, 48.0], [256.337189, 54.0], [287.394501, 55.0], [293.388794, 51.0], [307.896912, 58.0], [317.651489, 51.0], [327.123688, 999.0], [328.127289, 241.0], [383.435913, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 304.8711 Da; putative annotation: N/A; putative formula: C8H3NO2S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327906", "EXTRACTSCAN": "6367", "SCANS": "6367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-4648009000-955b3d552782cc5e7d2c"}, "peaks": [[59.012501, 161.0], [61.9869, 12.0], [66.2015, 21.0], [66.203201, 94.0], [71.012497, 61.0], [78.917397, 20.0], [78.957703, 101.0], [80.915298, 43.0], [89.023003, 186.0], [96.968102, 14.0], [101.023102, 121.0], [113.023399, 42.0], [119.0336, 107.0], [143.034103, 71.0], [152.9944, 150.0], [161.044998, 54.0], [179.055801, 298.0], [180.058899, 11.0], [181.086502, 19.0], [216.311203, 11.0], [216.622299, 10.0], [227.201096, 15.0], [241.014893, 10.0], [252.454803, 11.0], [253.217407, 45.0], [255.233795, 136.0], [269.249512, 10.0], [279.232513, 71.0], [280.237488, 12.0], [281.248199, 128.0], [282.252899, 43.0], [283.265594, 79.0], [284.267395, 46.0], [303.232788, 100.0], [304.236511, 12.0], [309.397614, 10.0], [311.222687, 16.0], [322.135498, 11.0], [327.218292, 15.0], [341.108612, 945.0], [342.111511, 75.0], [345.229797, 11.0], [389.210602, 15.0], [442.627411, 10.0], [538.450684, 20.0], [645.389221, 999.0], [645.507324, 109.0], [646.392883, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 428.3676 Da; putative annotation: N/A; putative formula: C28H49N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "734.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D001d-14:scan:2543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327907", "EXTRACTSCAN": "6368", "SCANS": "6368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adl-2946000000-66bf8c2bd8d74dc162b1"}, "peaks": [[54.5163, 51.0], [54.664001, 49.0], [64.233597, 50.0], [74.023399, 146.0], [86.023499, 122.0], [94.530098, 67.0], [98.460999, 53.0], [99.055199, 72.0], [111.723396, 67.0], [125.116898, 52.0], [128.0345, 401.0], [138.191895, 56.0], [143.045197, 647.0], [146.045593, 68.0], [147.714493, 60.0], [160.007004, 139.0], [166.098297, 58.0], [177.034302, 88.0], [179.046005, 305.0], [210.088898, 205.0], [254.079102, 211.0], [271.748413, 72.0], [272.089294, 415.0], [288.067688, 98.0], [306.077087, 999.0], [306.110687, 94.0], [330.832092, 61.0], [348.390411, 61.0], [350.799591, 68.0], [392.642212, 66.0], [472.9151, 93.0], [512.258423, 67.0], [564.708984, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 234.0343 Da; putative annotation: N/A; putative formula: C6H11N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_C1-C12_NEG:scan:373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327908", "EXTRACTSCAN": "6369", "SCANS": "6369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-3930000000-8293a6452f6267aee719"}, "peaks": [[52.505402, 72.0], [60.4939, 67.0], [64.354599, 67.0], [67.530403, 77.0], [69.169296, 62.0], [71.2089, 69.0], [74.092499, 63.0], [85.028999, 999.0], [103.003601, 87.0], [113.024498, 160.0], [125.0345, 69.0], [129.019302, 97.0], [133.014297, 176.0], [141.016296, 900.0], [147.030197, 98.0], [150.024002, 91.0], [154.996506, 158.0], [170.501205, 81.0], [173.521194, 797.0], [187.196106, 87.0], [191.018997, 932.0], [193.036301, 79.0], [204.805603, 81.0], [209.029602, 761.0], [213.003006, 90.0], [231.013199, 325.0], [264.648987, 83.0], [351.741089, 69.0], [358.635101, 81.0], [361.139313, 76.0], [370.377014, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 263.0159 Da; putative annotation: N/A; putative formula: C6H11N5OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P6_C1-C12_NEG:scan:1749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327909", "EXTRACTSCAN": "6370", "SCANS": "6370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0900000000-977e2044074c641df32b"}, "peaks": [[51.703701, 13.0], [56.233501, 15.0], [61.421001, 11.0], [66.238899, 11.0], [80.955597, 11.0], [82.067299, 11.0], [84.149101, 12.0], [84.210999, 12.0], [107.294701, 13.0], [128.045105, 43.0], [128.049896, 999.0], [129.049393, 11.0], [129.054092, 68.0], [149.994003, 13.0], [172.039597, 491.0], [173.043793, 25.0], [173.521194, 130.0], [205.4702, 12.0], [263.385895, 13.0], [273.112, 11.0], [277.239502, 11.0], [289.556213, 12.0], [316.908386, 27.0], [324.815796, 12.0], [347.004089, 16.0], [357.475403, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 168.0503 Da; putative annotation: N/A; putative formula: C3H4N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:013_QC:scan:1753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327910", "EXTRACTSCAN": "6371", "SCANS": "6371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05pc-6912000000-fdc4a901899130efebf1"}, "peaks": [[50.522598, 53.0], [54.6138, 62.0], [56.284901, 53.0], [59.013599, 445.0], [61.361301, 63.0], [64.001198, 60.0], [64.452103, 59.0], [68.797501, 51.0], [71.013603, 329.0], [76.048698, 53.0], [78.466499, 54.0], [79.773499, 63.0], [84.557503, 53.0], [89.0243, 999.0], [100.787498, 64.0], [100.951202, 56.0], [101.0242, 302.0], [111.196602, 66.0], [113.024597, 372.0], [116.330002, 65.0], [118.745598, 59.0], [119.035103, 514.0], [131.035202, 130.0], [143.035294, 185.0], [145.062103, 180.0], [148.271103, 60.0], [149.045502, 66.0], [161.0448, 170.0], [166.054703, 72.0], [167.044601, 114.0], [176.152802, 64.0], [179.055893, 823.0], [209.908096, 178.0], [209.921097, 219.0], [227.065598, 90.0], [256.111298, 72.0], [259.042297, 62.0], [341.109192, 735.0], [389.704895, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-3-[(2E,6E)-4-hydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid (delta mass: 358.223 Da; putative annotation: N/A; putative formula: C17H26N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_RA5_01_8467:scan:487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327911", "EXTRACTSCAN": "6372", "SCANS": "6372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0419000000-b80517e4d140c4e9abd3"}, "peaks": [[147.082703, 97.0], [150.029404, 67.0], [174.056107, 24.0], [175.076599, 20.0], [175.667007, 42.0], [182.025406, 106.0], [182.199295, 33.0], [191.071793, 176.0], [219.065994, 52.0], [231.064102, 26.0], [234.065002, 11.0], [288.983704, 19.0], [294.999512, 34.0], [297.043915, 23.0], [309.010712, 31.0], [339.220795, 34.0], [357.209015, 999.0], [358.212311, 52.0], [523.163574, 20.0], [536.973389, 16.0], [547.053772, 34.0], [623.321594, 19.0], [695.062012, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 188.1159 Da; putative annotation: N/A; putative formula: C8H16N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327912", "EXTRACTSCAN": "6373", "SCANS": "6373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-fa6505331d6250d5c463"}, "peaks": [[57.5368, 31.0], [57.7785, 27.0], [59.013302, 166.0], [60.724098, 34.0], [71.013397, 196.0], [73.0289, 59.0], [79.207397, 30.0], [82.357399, 35.0], [87.235703, 35.0], [87.389603, 40.0], [88.844002, 41.0], [89.0242, 99.0], [100.053398, 30.0], [100.062202, 35.0], [101.0243, 90.0], [101.796501, 33.0], [102.055801, 116.0], [129.231705, 37.0], [134.277298, 36.0], [169.271103, 34.0], [181.071594, 999.0], [187.108704, 241.0], [245.794205, 41.0], [250.794601, 43.0], [289.155212, 45.0], [308.150696, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-2-carbaldehyde (delta mass: 18.0573 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I49:scan:928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327913", "EXTRACTSCAN": "6374", "SCANS": "6374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-1900000000-23c1b568be3af4b1ff22"}, "peaks": [[79.957603, 151.0], [87.010498, 79.0], [116.047798, 91.0], [144.046402, 965.0], [172.040207, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 59.0274 Da; putative annotation: N/A; putative formula: C2H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_AAM_S1_W1:scan:1066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327914", "EXTRACTSCAN": "6375", "SCANS": "6375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-5900000000-f7ba95a074c2c1aeaebc"}, "peaks": [[66.034698, 288.0], [66.038101, 288.0], [79.957298, 380.0], [92.014999, 272.0], [108.046097, 295.0], [123.050102, 157.0], [135.029907, 247.0], [137.050903, 249.0], [150.0569, 999.0], [194.082993, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 339.1172 Da; putative annotation: N/A; putative formula: C15H22N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "666.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:10821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327915", "EXTRACTSCAN": "6376", "SCANS": "6376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5539000000-a06cfeaeb8182f284e46"}, "peaks": [[50.823299, 63.0], [50.853001, 48.0], [54.91, 53.0], [61.987499, 190.0], [83.049599, 194.0], [83.875, 51.0], [85.945503, 66.0], [97.921501, 61.0], [101.928101, 66.0], [107.675003, 65.0], [109.029602, 61.0], [121.029503, 228.0], [147.701996, 61.0], [163.368195, 65.0], [169.014008, 175.0], [198.670807, 60.0], [205.0867, 534.0], [327.123596, 999.0], [328.127686, 260.0], [543.580811, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 64.0523 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_93RM_GW-7986-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run735:scan:1682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327916", "EXTRACTSCAN": "6377", "SCANS": "6377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0500900000-f048dfb5b5c809623ec3"}, "peaks": [[71.013802, 21.0], [83.050201, 67.0], [85.029503, 11.0], [89.024399, 18.0], [101.024399, 41.0], [103.0401, 21.0], [109.029602, 24.0], [111.045197, 150.0], [113.024498, 24.0], [119.035004, 12.0], [121.029503, 14.0], [123.045197, 245.0], [125.024498, 34.0], [127.040199, 11.0], [137.024506, 93.0], [155.035004, 237.0], [161.024506, 97.0], [161.045593, 98.0], [162.027802, 53.0], [163.029694, 25.0], [163.061203, 44.0], [173.045593, 37.0], [173.500397, 16.0], [202.078796, 71.0], [202.095993, 13.0], [273.0979, 16.0], [285.098114, 55.0], [307.103607, 85.0], [317.088013, 59.0], [423.129791, 999.0], [423.154999, 15.0], [439.161407, 48.0], [440.164703, 35.0], [441.168488, 610.0], [469.135498, 61.0], [487.12851, 14.0], [487.182404, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 116.0099 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:3641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327917", "EXTRACTSCAN": "6378", "SCANS": "6378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-82fab93a152f88a2cf38"}, "peaks": [[67.030502, 10.0], [71.014999, 13.0], [72.009697, 19.0], [80.0355, 11.0], [93.045502, 141.0], [108.057297, 11.0], [109.0392, 15.0], [110.072502, 24.0], [115.003304, 51.0], [118.041901, 14.0], [136.051498, 46.0], [137.0354, 136.0], [154.061493, 999.0], [182.095703, 53.0], [226.084793, 38.0], [270.069489, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 194.0577 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060070:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327918", "EXTRACTSCAN": "6379", "SCANS": "6379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-7c490877bd6eabe760da"}, "peaks": [[90.666496, 18.0], [94.282501, 18.0], [95.013901, 31.0], [96.140999, 18.0], [103.003098, 17.0], [106.207901, 20.0], [109.980698, 21.0], [113.024399, 629.0], [117.018898, 18.0], [117.384201, 18.0], [119.434898, 17.0], [120.351997, 17.0], [124.2239, 16.0], [124.511803, 19.0], [128.102707, 20.0], [131.034897, 39.0], [131.249893, 16.0], [131.409805, 25.0], [131.445496, 22.0], [131.464996, 19.0], [131.470505, 32.0], [131.476395, 35.0], [131.491592, 55.0], [131.503998, 57.0], [131.523697, 28.0], [131.555298, 26.0], [132.622192, 22.0], [134.036896, 48.0], [148.750198, 16.0], [149.001404, 18.0], [151.005402, 16.0], [175.024597, 864.0], [178.028305, 18.0], [193.035095, 988.0], [193.0504, 999.0], [207.153397, 16.0], [225.572403, 17.0], [234.280197, 19.0], [235.933502, 18.0], [236.414093, 24.0], [239.113205, 16.0], [255.764603, 18.0], [258.154297, 24.0], [289.071594, 43.0], [293.120697, 17.0], [294.37149, 18.0], [298.528503, 17.0], [301.423798, 19.0], [351.072815, 26.0], [360.704895, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 531.4686 Da; putative annotation: N/A; putative formula: C32H61N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "710.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:5951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327919", "EXTRACTSCAN": "6380", "SCANS": "6380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r09-9510020100-4dfeb7c5361b4d335f8b"}, "peaks": [[58.6432, 54.0], [59.014099, 999.0], [71.014198, 446.0], [89.024902, 832.0], [101.024902, 529.0], [113.025002, 298.0], [119.035599, 444.0], [130.613205, 56.0], [144.333603, 55.0], [172.3629, 60.0], [182.846802, 53.0], [206.4039, 62.0], [225.223495, 238.0], [296.2612, 151.0], [530.459412, 477.0], [548.472473, 297.0], [630.602112, 67.0], [702.503784, 65.0], [710.523621, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 200.0683 Da; putative annotation: N/A; putative formula: C9H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327920", "EXTRACTSCAN": "6381", "SCANS": "6381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9502000000-2e82ffaeb91e514101a8"}, "peaks": [[57.431499, 16.0], [59.013901, 999.0], [59.016998, 43.0], [68.995796, 134.0], [69.034599, 28.0], [71.013901, 337.0], [73.029503, 263.0], [78.959099, 26.0], [79.1082, 15.0], [81.465401, 17.0], [83.013901, 58.0], [85.029602, 115.0], [87.009102, 35.0], [89.024597, 146.0], [91.458, 49.0], [91.463898, 48.0], [93.531303, 22.0], [95.013901, 46.0], [97.029701, 31.0], [99.008797, 36.0], [101.024399, 206.0], [109.029503, 62.0], [112.985802, 51.0], [113.024597, 157.0], [119.035301, 62.0], [124.016998, 29.0], [125.024803, 67.0], [127.040901, 29.0], [139.040298, 85.0], [143.035294, 81.0], [145.0298, 37.0], [145.050903, 53.0], [146.435196, 19.0], [151.0392, 31.0], [161.046097, 86.0], [163.061295, 144.0], [169.051407, 25.0], [179.056107, 59.0], [181.051102, 32.0], [183.067093, 45.0], [186.3983, 21.0], [192.891998, 22.0], [205.072693, 40.0], [229.072403, 36.0], [248.600098, 22.0], [254.042999, 26.0], [296.576813, 21.0], [307.104309, 181.0], [325.113892, 391.0], [367.123901, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 4-hydroxycinnamate (delta mass: 208.0659 Da; putative annotation: N/A; putative formula: C11H13O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8368:scan:285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327921", "EXTRACTSCAN": "6382", "SCANS": "6382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-bb020f38eb5d478ed9d3"}, "peaks": [[118.043297, 41.0], [121.0308, 75.0], [145.026993, 50.0], [162.029297, 69.0], [177.057007, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_9NEG:scan:657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327922", "EXTRACTSCAN": "6383", "SCANS": "6383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0940000000-790a61dc0ff6b31a39a4"}, "peaks": [[82.0298, 13.0], [96.045601, 16.0], [110.024902, 59.0], [111.019897, 25.0], [116.928497, 14.0], [127.870003, 13.0], [140.0354, 57.0], [146.961105, 14.0], [153.030807, 999.0], [174.955704, 17.0], [183.041397, 95.0], [243.062805, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:4 (delta mass: 74.3101 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6082:D1_C_02:scan:3246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327923", "EXTRACTSCAN": "6384", "SCANS": "6384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0144210090-5f881074ed32b966a735"}, "peaks": [[150.886505, 40.0], [152.883499, 21.0], [152.995605, 47.0], [154.880402, 29.0], [162.859894, 15.0], [181.965805, 58.0], [184.210205, 16.0], [210.842499, 23.0], [217.954498, 17.0], [223.001205, 46.0], [224.819107, 21.0], [241.011703, 196.0], [255.232697, 29.0], [259.0224, 20.0], [281.248413, 34.0], [283.264099, 153.0], [284.267609, 22.0], [297.037903, 28.0], [303.232788, 308.0], [304.235992, 59.0], [311.168213, 117.0], [312.172089, 38.0], [331.264404, 19.0], [347.003387, 18.0], [378.700104, 16.0], [393.480591, 17.0], [398.964111, 19.0], [404.855896, 19.0], [419.256592, 151.0], [420.260101, 25.0], [421.226196, 24.0], [439.225098, 46.0], [486.169312, 17.0], [581.309082, 138.0], [588.621216, 20.0], [599.320312, 41.0], [632.139282, 19.0], [688.550415, 24.0], [689.558105, 25.0], [694.391602, 22.0], [745.561279, 18.0], [828.562012, 38.0], [883.535278, 26.0], [885.549377, 999.0], [886.551514, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Ile (delta mass: 71.9845 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:7354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327924", "EXTRACTSCAN": "6385", "SCANS": "6385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0790000000-43d9b40e974925fcb2ca"}, "peaks": [[82.067398, 13.0], [114.098297, 11.0], [129.104004, 32.0], [129.672806, 14.0], [130.088104, 325.0], [140.069397, 28.0], [181.054596, 11.0], [182.154007, 36.0], [191.154205, 26.0], [197.171997, 12.0], [198.547195, 19.0], [199.181198, 586.0], [209.166397, 69.0], [225.158096, 15.0], [241.046494, 19.0], [243.171707, 999.0], [253.156403, 61.0], [256.06781, 23.0], [265.029785, 13.0], [271.164886, 75.0], [282.048492, 16.0], [282.062195, 10.0], [315.170593, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-threonic acid - 40.0 eV (delta mass: 383.1446 Da; putative annotation: N/A; putative formula: C16H33NOS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327925", "EXTRACTSCAN": "6386", "SCANS": "6386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9500000000-b8aa95a6a3b7b610541b"}, "peaks": [[52.5653, 43.0], [58.587601, 49.0], [59.013599, 84.0], [61.669701, 40.0], [71.013702, 45.0], [72.992996, 201.0], [75.008904, 999.0], [89.023903, 50.0], [135.031097, 863.0], [178.946503, 53.0], [215.977997, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 418.2932 Da; putative annotation: N/A; putative formula: C22H42O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:5018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327926", "EXTRACTSCAN": "6387", "SCANS": "6387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-7900000000-6940ff080d4d8ac110c0"}, "peaks": [[44.995899, 20.0], [58.004299, 10.0], [59.0126, 236.0], [69.033203, 10.0], [71.012398, 273.0], [73.026802, 441.0], [79.018799, 15.0], [81.034103, 47.0], [83.012001, 101.0], [85.030602, 19.0], [87.003998, 23.0], [89.022499, 886.0], [95.012703, 15.0], [97.028801, 377.0], [99.045097, 13.0], [101.022797, 999.0], [113.022797, 246.0], [115.039803, 129.0], [119.033699, 254.0], [125.021103, 60.0], [131.029907, 55.0], [143.033203, 231.0], [149.046799, 31.0], [161.042099, 562.0], [179.056198, 431.0], [221.067993, 100.0], [254.990295, 10.0], [263.076294, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 15.9938 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_F:scan:730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327927", "EXTRACTSCAN": "6388", "SCANS": "6388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0900000000-7353c5f7e09c72a1746d"}, "peaks": [[81.033096, 20.0], [83.012398, 23.0], [93.033203, 17.0], [95.012398, 10.0], [95.048798, 27.0], [105.033203, 12.0], [108.020302, 25.0], [109.028198, 94.0], [110.031502, 19.0], [121.028198, 53.0], [122.036301, 60.0], [123.0439, 813.0], [124.047203, 90.0], [137.023193, 26.0], [139.038895, 59.0], [140.042404, 13.0], [149.023407, 48.0], [150.0271, 15.0], [151.039093, 999.0], [153.0056, 13.0], [167.034103, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 294.1254 Da; putative annotation: N/A; putative formula: C19H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B1_blank_blank:scan:1308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327928", "EXTRACTSCAN": "6389", "SCANS": "6389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9311400000-0b1ebc1370d113cbda75"}, "peaks": [[52.6674, 34.0], [59.010502, 40.0], [59.013302, 771.0], [65.423203, 36.0], [68.855904, 34.0], [70.360199, 37.0], [71.0131, 462.0], [77.893303, 39.0], [85.028801, 90.0], [89.0243, 302.0], [101.024696, 301.0], [109.675903, 35.0], [112.985802, 64.0], [113.024597, 87.0], [119.034798, 83.0], [131.660507, 44.0], [157.273605, 41.0], [187.0009, 41.0], [210.940598, 47.0], [293.117188, 356.0], [311.130707, 85.0], [313.144592, 92.0], [383.371399, 49.0], [473.183289, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 378.0934 Da; putative annotation: N/A; putative formula: C15H18N6O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327929", "EXTRACTSCAN": "6390", "SCANS": "6390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-5911000000-a0f65bb85a83833018e5"}, "peaks": [[71.014, 679.0], [72.993301, 25.0], [73.029701, 191.0], [81.035004, 37.0], [83.014297, 95.0], [85.030098, 130.0], [87.0093, 81.0], [89.025002, 578.0], [95.014603, 97.0], [97.030296, 220.0], [99.009598, 27.0], [101.025398, 925.0], [113.025703, 593.0], [115.040901, 71.0], [119.035698, 219.0], [125.024803, 73.0], [131.035004, 85.0], [143.034698, 184.0], [149.0448, 26.0], [161.044495, 999.0], [179.054092, 586.0], [221.065903, 526.0], [263.077515, 79.0], [281.088287, 45.0], [323.098511, 27.0], [341.108795, 113.0], [383.11969, 297.0], [425.131989, 51.0], [503.162811, 82.0], [539.138672, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chrysin (delta mass: 254.0576 Da; putative annotation: N/A; putative formula: C15H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_501:scan:7344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327930", "EXTRACTSCAN": "6391", "SCANS": "6391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-8920000000-c29dd597e67bbdbccc63"}, "peaks": [[52.2066, 29.0], [55.262001, 32.0], [63.023499, 999.0], [65.0028, 478.0], [79.1026, 43.0], [83.013802, 53.0], [87.919998, 41.0], [89.003197, 84.0], [101.039597, 105.0], [107.013901, 255.0], [115.055397, 64.0], [119.0504, 182.0], [121.029602, 41.0], [143.050293, 481.0], [145.029602, 234.0], [147.670105, 39.0], [151.003998, 51.0], [165.071304, 73.0], [167.050797, 54.0], [180.057007, 41.0], [181.065704, 103.0], [185.060394, 48.0], [209.061203, 85.0], [211.039597, 52.0], [253.050598, 361.0], [299.291687, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 46.0028 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D2_TF_D_Lip_Neg:scan:895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327931", "EXTRACTSCAN": "6392", "SCANS": "6392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02pj-1913232000-907c462501af6af983b5"}, "peaks": [[84.427498, 124.0], [84.700203, 92.0], [85.106499, 92.0], [89.020897, 89.0], [89.024399, 322.0], [97.029297, 112.0], [101.024498, 276.0], [109.5149, 98.0], [111.631302, 94.0], [113.024498, 449.0], [119.035004, 208.0], [128.576508, 94.0], [132.240799, 92.0], [143.035004, 210.0], [152.355499, 107.0], [161.0457, 721.0], [173.399597, 245.0], [173.408798, 999.0], [179.056305, 484.0], [201.878296, 87.0], [221.066803, 448.0], [244.111496, 93.0], [246.622498, 91.0], [323.096893, 109.0], [341.109497, 616.0], [383.120209, 881.0], [417.370911, 111.0], [425.131897, 344.0], [443.141296, 252.0], [451.90741, 121.0], [494.322205, 93.0], [503.162598, 326.0], [545.174988, 867.0], [587.184387, 298.0], [606.681274, 95.0], [665.216614, 972.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 258.0869 Da; putative annotation: N/A; putative formula: C19H14O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327932", "EXTRACTSCAN": "6393", "SCANS": "6393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9670100000-42fbfe0b255b1261af15"}, "peaks": [[54.559601, 35.0], [55.101299, 42.0], [56.515701, 41.0], [57.033199, 109.0], [59.012501, 269.0], [71.012398, 606.0], [72.991699, 380.0], [73.028099, 45.0], [75.007301, 107.0], [79.955704, 56.0], [83.017303, 37.0], [85.028099, 683.0], [87.043701, 45.0], [89.023003, 193.0], [95.012398, 113.0], [99.007301, 64.0], [101.023697, 50.0], [103.002701, 54.0], [113.023003, 999.0], [115.002602, 90.0], [129.018295, 48.0], [133.013, 269.0], [134.025604, 46.0], [137.497803, 46.0], [165.774094, 45.0], [175.023499, 69.0], [189.0905, 327.0], [203.746506, 57.0], [225.352203, 46.0], [229.083694, 119.0], [231.099701, 296.0], [245.0793, 330.0], [257.07901, 490.0], [257.17511, 391.0], [271.095703, 428.0], [275.090393, 131.0], [289.069092, 66.0], [299.088287, 47.0], [346.792603, 50.0], [433.110687, 196.0], [433.208405, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 242.1877 Da; putative annotation: N/A; putative formula: C14H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327933", "EXTRACTSCAN": "6394", "SCANS": "6394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06to-9220000000-984db71d69c1a22afbc1"}, "peaks": [[50.8493, 102.0], [56.080502, 106.0], [57.033298, 231.0], [57.9198, 104.0], [59.012402, 353.0], [71.012299, 462.0], [72.991302, 171.0], [73.619202, 124.0], [75.007004, 680.0], [85.027901, 989.0], [86.497101, 156.0], [89.023102, 193.0], [95.012398, 213.0], [96.739799, 148.0], [99.007004, 209.0], [113.023201, 751.0], [114.923401, 136.0], [115.001701, 156.0], [117.017799, 148.0], [166.608398, 126.0], [214.522003, 172.0], [227.584, 157.0], [241.181107, 999.0], [417.212402, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 72.0215 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327934", "EXTRACTSCAN": "6395", "SCANS": "6395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l2-1910000000-e362302c1d07adb0f882"}, "peaks": [[57.033798, 18.0], [59.0131, 180.0], [71.0131, 93.0], [72.992401, 19.0], [83.050102, 16.0], [85.028801, 123.0], [95.013397, 26.0], [96.959602, 14.0], [97.029404, 28.0], [99.0448, 27.0], [101.0243, 15.0], [108.0214, 21.0], [111.044998, 14.0], [116.996803, 14.0], [121.065903, 17.0], [123.008202, 180.0], [123.045799, 56.0], [125.061302, 32.0], [137.024704, 131.0], [137.096497, 23.0], [138.032806, 113.0], [139.041504, 16.0], [139.075699, 18.0], [151.003906, 26.0], [152.012207, 53.0], [153.054901, 93.0], [163.113098, 21.0], [164.998505, 25.0], [166.028595, 46.0], [166.998306, 299.0], [167.0345, 96.0], [181.014404, 49.0], [181.0513, 17.0], [182.009506, 16.0], [182.022995, 995.0], [182.039795, 15.0], [189.092194, 21.0], [196.038101, 15.0], [197.046402, 999.0], [201.077393, 27.0], [201.112595, 22.0], [207.1026, 25.0], [209.046707, 158.0], [209.081497, 49.0], [225.076904, 14.0], [251.092697, 19.0], [254.043304, 15.0], [269.066711, 151.0], [269.101196, 184.0], [269.212402, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 99.029 Da; putative annotation: N/A; putative formula: HN7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:1170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327935", "EXTRACTSCAN": "6396", "SCANS": "6396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-d86ae3a5e2cfb4759302"}, "peaks": [[59.012199, 22.0], [61.986698, 11.0], [72.007599, 96.0], [95.023804, 10.0], [113.070702, 13.0], [118.064796, 23.0], [119.015602, 104.0], [128.049103, 55.0], [131.036499, 33.0], [144.044205, 304.0], [145.048004, 11.0], [146.059998, 595.0], [147.063507, 24.0], [169.096893, 21.0], [172.039505, 99.0], [190.050095, 999.0], [191.054001, 54.0], [207.0681, 47.0], [232.924301, 42.0], [234.921097, 10.0], [272.054413, 11.0], [288.952911, 44.0], [289.087097, 69.0], [289.1203, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 320.2347 Da; putative annotation: N/A; putative formula: C20H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:15082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327936", "EXTRACTSCAN": "6397", "SCANS": "6397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-1900010000-418d175c8b1bf92f6f7d"}, "peaks": [[59.016102, 90.0], [71.014603, 123.0], [71.022903, 25.0], [85.026497, 27.0], [89.024803, 110.0], [101.026703, 323.0], [119.035698, 96.0], [125.096298, 131.0], [157.013, 146.0], [163.061295, 261.0], [171.112106, 191.0], [181.072296, 999.0], [457.34021, 187.0], [501.329803, 131.0], [501.372406, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308945 Hexose + C13H17O3 (delta mass: 254.08 Da; putative annotation: N/A; putative formula: C13H18OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327937", "EXTRACTSCAN": "6398", "SCANS": "6398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0459000000-cfe20c8bb025e62ca0a5"}, "peaks": [[59.015701, 15.0], [89.024696, 11.0], [119.032402, 19.0], [160.088394, 36.0], [161.044098, 18.0], [173.095703, 62.0], [175.111893, 338.0], [176.108398, 20.0], [179.058899, 13.0], [179.147903, 11.0], [197.056, 22.0], [219.1026, 559.0], [253.064697, 10.0], [307.084686, 17.0], [399.168304, 999.0], [400.173798, 58.0], [473.129089, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adipic acid (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:1815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327938", "EXTRACTSCAN": "6399", "SCANS": "6399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-bf9584fbe704e0c6e401"}, "peaks": [[81.034103, 27.0], [83.049797, 27.0], [87.008499, 90.0], [99.044998, 111.0], [101.0606, 26.0], [110.024696, 11.0], [127.040298, 54.0], [128.035004, 12.0], [145.050797, 999.0], [145.069595, 37.0], [169.062103, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 214.0259 Da; putative annotation: N/A; putative formula: C4H10N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327939", "EXTRACTSCAN": "6400", "SCANS": "6400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bj-9815000000-aa36ac1981d04caa4640"}, "peaks": [[56.334801, 45.0], [59.014099, 903.0], [59.309399, 45.0], [61.7715, 41.0], [71.014099, 813.0], [72.443802, 40.0], [73.029999, 174.0], [85.0299, 233.0], [87.009201, 72.0], [89.024696, 999.0], [89.031097, 61.0], [101.024902, 786.0], [103.917099, 39.0], [113.024902, 448.0], [119.0355, 534.0], [135.0457, 110.0], [143.0354, 76.0], [149.046402, 63.0], [159.031296, 75.0], [161.025604, 209.0], [161.046402, 500.0], [179.035797, 109.0], [179.057297, 118.0], [185.023193, 64.0], [185.118896, 119.0], [201.0177, 306.0], [215.033798, 127.0], [231.0504, 67.0], [243.028595, 170.0], [251.057297, 59.0], [304.80249, 163.0], [320.797089, 96.0], [322.810303, 235.0], [338.808197, 222.0], [341.843292, 39.0], [347.172089, 936.0], [348.792694, 205.0], [393.083313, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 244.0556 Da; putative annotation: N/A; putative formula: C6H8N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:5535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327940", "EXTRACTSCAN": "6401", "SCANS": "6401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-4420090000-a9358484200b97d1d220"}, "peaks": [[59.0131, 231.0], [59.663601, 28.0], [63.061298, 33.0], [65.286598, 36.0], [71.013397, 322.0], [80.0037, 37.0], [87.0084, 124.0], [88.714996, 40.0], [89.024101, 492.0], [96.167198, 36.0], [101.024399, 267.0], [113.0243, 186.0], [119.034798, 85.0], [122.763603, 42.0], [125.024902, 48.0], [141.015793, 42.0], [143.035004, 46.0], [153.016907, 142.0], [161.0457, 46.0], [165.017105, 65.0], [179.056107, 286.0], [221.066605, 228.0], [243.048492, 308.0], [255.2798, 40.0], [273.059998, 74.0], [273.089813, 37.0], [303.069, 45.0], [341.106415, 56.0], [503.161499, 999.0], [525.143372, 948.0], [550.928772, 46.0], [585.165222, 499.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 162.0528 Da; putative annotation: D-Fructose; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-2-E009_IR002_193:scan:4517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327941", "EXTRACTSCAN": "6402", "SCANS": "6402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9300000000-7bc4b002fcde79d98b41"}, "peaks": [[55.637299, 61.0], [59.012199, 904.0], [67.432297, 70.0], [67.660202, 73.0], [71.012199, 999.0], [73.027802, 313.0], [85.027901, 144.0], [89.022903, 614.0], [97.554703, 74.0], [101.022697, 697.0], [113.0233, 113.0], [131.033798, 308.0], [134.090195, 72.0], [138.080994, 77.0], [149.044495, 95.0], [159.103302, 81.0], [234.460205, 85.0], [242.690598, 82.0], [289.690613, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of fructose 6-phosphate - 30.0 eV (delta mass: 129.0441 Da; putative annotation: L-Glutamic acid; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327942", "EXTRACTSCAN": "6403", "SCANS": "6403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-4933000000-c2860ead0bb0005244a1"}, "peaks": [[78.959198, 207.0], [96.969902, 919.0], [102.057899, 72.0], [125.050301, 60.0], [126.055801, 80.0], [128.034897, 715.0], [138.980896, 84.0], [146.048798, 837.0], [156.072296, 45.0], [168.982803, 105.0], [168.990295, 231.0], [170.046005, 70.0], [200.058594, 366.0], [212.051804, 52.0], [241.007095, 83.0], [254.074997, 286.0], [290.082489, 31.0], [388.070099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 205.0959 Da; putative annotation: N-Acetyl-D-galactosaminitol; putative formula: C8H15NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_11_HILICneg:scan:11766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327943", "EXTRACTSCAN": "6404", "SCANS": "6404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-7921000000-d3fd346b88bfc1ab6c27"}, "peaks": [[49.920399, 74.0], [59.013901, 999.0], [61.932899, 74.0], [71.014297, 241.0], [89.024498, 648.0], [101.025002, 270.0], [113.024597, 187.0], [114.055801, 190.0], [116.443802, 74.0], [119.036003, 113.0], [126.0569, 295.0], [129.532501, 78.0], [138.056503, 261.0], [156.067093, 444.0], [179.056, 189.0], [182.414001, 76.0], [185.093994, 305.0], [204.087708, 565.0], [204.531403, 106.0], [227.2836, 94.0], [384.200409, 423.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 208.0589 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327944", "EXTRACTSCAN": "6405", "SCANS": "6405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06xt-9720000000-1178481c53d1c3bc4be5"}, "peaks": [[59.012501, 332.0], [61.473999, 68.0], [66.222702, 58.0], [66.912003, 62.0], [71.012398, 336.0], [73.027901, 186.0], [75.007202, 115.0], [85.027901, 67.0], [87.0075, 81.0], [89.023102, 491.0], [94.979202, 95.0], [96.958603, 999.0], [97.028297, 136.0], [101.023003, 416.0], [102.507202, 71.0], [106.874802, 77.0], [113.023003, 438.0], [119.033699, 154.0], [129.018402, 80.0], [131.033707, 161.0], [143.032898, 87.0], [161.044998, 415.0], [169.285797, 77.0], [179.055496, 410.0], [207.0504, 368.0], [221.066605, 189.0], [227.841599, 75.0], [233.2556, 72.0], [254.859802, 105.0], [318.204102, 86.0], [341.110809, 91.0], [379.658295, 76.0], [401.12851, 72.0], [424.37381, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 228.0427 Da; putative annotation: N/A; putative formula: C6H8N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327945", "EXTRACTSCAN": "6406", "SCANS": "6406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-6980200000-e50e6d5f6e5b4fd07ddc"}, "peaks": [[57.034199, 25.0], [59.0135, 106.0], [71.013702, 78.0], [72.992798, 44.0], [73.028999, 25.0], [75.008598, 132.0], [85.029503, 316.0], [87.008698, 70.0], [87.044998, 28.0], [89.023903, 49.0], [95.013603, 110.0], [99.008598, 104.0], [103.003601, 63.0], [113.016602, 32.0], [113.024399, 905.0], [117.019302, 76.0], [125.5877, 28.0], [129.019302, 48.0], [133.015106, 34.0], [151.2547, 26.0], [175.024902, 184.0], [193.035507, 71.0], [210.4375, 26.0], [227.017899, 18.0], [227.035004, 999.0], [227.129395, 261.0], [403.065399, 56.0], [403.158691, 138.0], [403.197113, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 198.1623 Da; putative annotation: N/A; putative formula: C12H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327946", "EXTRACTSCAN": "6407", "SCANS": "6407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3901000000-9957a443e1354e102a38"}, "peaks": [[56.7798, 22.0], [59.0135, 107.0], [69.467796, 26.0], [71.013702, 93.0], [72.993202, 23.0], [74.222603, 20.0], [75.008698, 50.0], [85.029404, 344.0], [87.008003, 21.0], [92.995598, 31.0], [95.013702, 78.0], [99.008797, 119.0], [103.0037, 52.0], [108.990601, 24.0], [113.016296, 34.0], [113.024399, 999.0], [113.0327, 32.0], [115.0037, 35.0], [115.352203, 26.0], [117.019203, 71.0], [129.018997, 52.0], [164.803497, 25.0], [175.024994, 186.0], [193.035507, 61.0], [197.154694, 954.0], [242.985901, 81.0], [246.945404, 30.0], [248.995804, 41.0], [266.986115, 68.0], [282.982697, 24.0], [332.978394, 93.0], [352.984314, 78.0], [357.014587, 26.0], [372.986694, 86.0], [373.179108, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 195.0529 Da; putative annotation: N/A; putative formula: C9H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327947", "EXTRACTSCAN": "6408", "SCANS": "6408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3900000000-603dbb820fe7f0a21d7b"}, "peaks": [[50.230801, 18.0], [51.718201, 13.0], [57.034199, 19.0], [59.0135, 99.0], [60.246201, 17.0], [71.013901, 87.0], [74.261002, 16.0], [75.0084, 52.0], [85.029404, 320.0], [87.008499, 28.0], [92.063904, 38.0], [93.034401, 63.0], [95.013702, 105.0], [99.008499, 114.0], [100.003899, 429.0], [103.003502, 72.0], [113.016403, 31.0], [113.024399, 999.0], [113.030502, 19.0], [113.032501, 32.0], [115.003403, 28.0], [116.928299, 30.0], [117.018997, 82.0], [129.019104, 29.0], [138.045197, 17.0], [150.056396, 29.0], [152.466507, 19.0], [163.023697, 17.0], [175.024704, 257.0], [179.022797, 36.0], [179.297302, 17.0], [194.045807, 577.0], [194.063293, 35.0], [239.252396, 18.0], [295.340302, 18.0], [370.073914, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [4,5-Dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (delta mass: 840.6766 Da; putative annotation: N/A; putative formula: C42H91N12O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1399.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A3_GA3_01_3294:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327948", "EXTRACTSCAN": "6409", "SCANS": "6409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-0592150000-1aedfdb2d66d06931241"}, "peaks": [[125.024597, 56.0], [126.029602, 31.0], [139.008408, 25.0], [149.024094, 50.0], [150.722397, 26.0], [159.039902, 32.0], [161.022797, 28.0], [167.0354, 25.0], [169.014008, 812.0], [170.017197, 16.0], [175.005905, 49.0], [179.041107, 25.0], [181.053406, 22.0], [193.014206, 147.0], [197.035706, 19.0], [209.237503, 25.0], [215.039505, 15.0], [223.027298, 35.0], [235.020203, 35.0], [239.017593, 22.0], [245.048492, 65.0], [246.0448, 20.0], [257.044006, 50.0], [260.062195, 20.0], [269.048187, 635.0], [270.048798, 79.0], [271.059601, 37.0], [286.973389, 18.0], [287.056213, 806.0], [288.056702, 146.0], [289.066193, 15.0], [290.056793, 15.0], [299.055389, 52.0], [311.057098, 102.0], [312.054596, 54.0], [313.065002, 74.0], [317.065887, 264.0], [318.076294, 34.0], [375.992493, 21.0], [389.067413, 30.0], [389.093414, 53.0], [407.0961, 318.0], [407.162506, 27.0], [408.098785, 56.0], [408.151215, 16.0], [423.121002, 17.0], [559.109619, 999.0], [560.11438, 294.0], [561.121216, 60.0], [1156.987427, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 920.995 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1516.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_GE4_01_3222:scan:405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327949", "EXTRACTSCAN": "6410", "SCANS": "6410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0250090000-18e26658624084d4c9eb"}, "peaks": [[78.960197, 22.0], [96.969498, 29.0], [134.984406, 13.0], [152.9953, 374.0], [177.976593, 13.0], [241.011002, 239.0], [259.026703, 13.0], [279.234192, 471.0], [280.237701, 87.0], [315.046204, 130.0], [415.229614, 21.0], [542.497498, 11.0], [595.285583, 999.0], [595.428284, 11.0], [596.297302, 240.0], [597.285522, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 237.0627 Da; putative annotation: N/A; putative formula: C5H12N5O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-NEB12d:scan:5292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327950", "EXTRACTSCAN": "6411", "SCANS": "6411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9630000000-14e992d8c28df7320fb6"}, "peaks": [[56.598701, 19.0], [57.033001, 88.0], [69.2118, 23.0], [71.012199, 35.0], [72.991402, 135.0], [84.020103, 34.0], [85.0224, 30.0], [85.027802, 999.0], [92.190804, 59.0], [121.607903, 24.0], [129.017807, 146.0], [147.028702, 91.0], [147.042999, 42.0], [162.054993, 47.0], [163.570404, 25.0], [174.055405, 74.0], [175.102707, 25.0], [191.018402, 485.0], [191.034393, 45.0], [209.029297, 356.0], [218.045502, 47.0], [236.055893, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 396.2154 Da; putative annotation: N/A; putative formula: C24H33N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:11069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327951", "EXTRACTSCAN": "6412", "SCANS": "6412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9813000000-bd86bec650f0affd6607"}, "peaks": [[59.013199, 483.0], [59.399101, 83.0], [60.2332, 105.0], [60.970299, 85.0], [61.126801, 104.0], [64.786598, 89.0], [65.214798, 98.0], [69.283897, 108.0], [71.013397, 663.0], [73.028999, 278.0], [76.7976, 92.0], [80.2379, 95.0], [83.049797, 311.0], [85.028999, 191.0], [86.998199, 133.0], [89.0242, 999.0], [91.911598, 111.0], [91.9142, 174.0], [101.024399, 587.0], [101.060799, 125.0], [112.985397, 98.0], [113.024597, 399.0], [119.035004, 181.0], [121.029602, 293.0], [125.024597, 218.0], [131.035095, 305.0], [147.575806, 94.0], [149.045593, 209.0], [156.377304, 118.0], [161.045593, 309.0], [169.014404, 237.0], [174.955902, 218.0], [178.654602, 95.0], [191.055893, 296.0], [205.086899, 664.0], [230.899704, 111.0], [311.128815, 847.0], [312.131714, 139.0], [325.168396, 110.0], [330.224213, 130.0], [386.385315, 123.0], [397.223389, 178.0], [496.178497, 116.0], [559.493225, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 398.1942 Da; putative annotation: N/A; putative formula: C20H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:8556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327952", "EXTRACTSCAN": "6413", "SCANS": "6413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-6900000000-8549c04a57685d670765"}, "peaks": [[51.41, 24.0], [51.4384, 24.0], [54.2929, 24.0], [56.7089, 25.0], [58.191898, 28.0], [59.013199, 288.0], [71.013298, 275.0], [73.0289, 53.0], [85.028999, 71.0], [85.255096, 30.0], [89.0242, 999.0], [89.6698, 30.0], [90.027603, 49.0], [91.218002, 30.0], [91.913399, 46.0], [100.5373, 32.0], [101.024399, 279.0], [108.989304, 29.0], [112.844299, 29.0], [113.024597, 161.0], [113.532898, 36.0], [119.035004, 90.0], [129.019806, 44.0], [129.867798, 29.0], [131.035095, 555.0], [148.4431, 31.0], [149.045593, 730.0], [149.051102, 55.0], [149.117599, 31.0], [169.014297, 53.0], [172.428207, 28.0], [191.056305, 441.0], [272.962006, 32.0], [301.035889, 43.0], [301.844208, 33.0], [302.039795, 33.0], [322.389709, 36.0], [354.082886, 32.0], [355.071594, 32.0], [459.208008, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 246.1103 Da; putative annotation: N/A; putative formula: C11H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:11321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327953", "EXTRACTSCAN": "6414", "SCANS": "6414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4968000000-4ffb7376efbb51a4ac71"}, "peaks": [[50.4408, 46.0], [54.471699, 41.0], [55.841801, 50.0], [58.301102, 47.0], [77.908401, 49.0], [82.065201, 55.0], [83.049698, 201.0], [83.684799, 51.0], [92.761398, 57.0], [92.821602, 56.0], [109.029297, 116.0], [113.019997, 47.0], [121.029297, 265.0], [129.242706, 54.0], [129.587708, 58.0], [135.566299, 56.0], [155.112503, 58.0], [161.078903, 53.0], [166.925095, 52.0], [169.014297, 92.0], [174.450607, 63.0], [179.070999, 79.0], [188.752808, 71.0], [188.826996, 52.0], [189.035004, 64.0], [190.601303, 57.0], [193.926895, 62.0], [201.698898, 63.0], [205.086807, 460.0], [206.195496, 56.0], [216.069199, 55.0], [236.649994, 53.0], [243.3703, 60.0], [284.395203, 69.0], [288.837708, 71.0], [294.669006, 59.0], [305.842407, 56.0], [327.12381, 999.0], [328.126801, 157.0], [373.462311, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 169.7581 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.814000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_B8:scan:68", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327954", "EXTRACTSCAN": "6415", "SCANS": "6415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-3900000000-e5587e72edc2f91432ff"}, "peaks": [[51.3965, 86.0], [59.0131, 335.0], [71.0131, 291.0], [72.992302, 103.0], [87.008202, 270.0], [89.024002, 812.0], [101.023804, 165.0], [111.008797, 158.0], [113.024597, 311.0], [119.034798, 197.0], [125.0242, 253.0], [131.035202, 145.0], [132.525696, 126.0], [143.035507, 122.0], [147.029999, 183.0], [149.045593, 291.0], [168.990906, 191.0], [169.011993, 999.0], [169.050995, 330.0], [179.056305, 818.0], [245.544495, 128.0], [272.051208, 110.0], [279.670105, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 574.1682 Da; putative annotation: N/A; putative formula: C26H26N10O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "997.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_55RM_BESC-833-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run844:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327955", "EXTRACTSCAN": "6416", "SCANS": "6416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0800980001-49472bed3d0ed0674c4b"}, "peaks": [[109.029503, 43.0], [111.045197, 105.0], [113.024498, 13.0], [121.029503, 224.0], [123.045197, 235.0], [137.024506, 137.0], [155.035095, 255.0], [161.045593, 81.0], [202.078796, 27.0], [273.097992, 18.0], [285.097992, 64.0], [317.087799, 60.0], [405.11911, 57.0], [421.113892, 13.0], [423.129395, 999.0], [469.135101, 86.0], [527.155396, 969.0], [561.161072, 133.0], [573.161072, 21.0], [665.187012, 71.0], [951.2901, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 190.0852 Da; putative annotation: N/A; putative formula: C9H18S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327956", "EXTRACTSCAN": "6417", "SCANS": "6417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rki-7922000000-fdf1505d263b062ce6a2"}, "peaks": [[52.131699, 39.0], [55.017799, 39.0], [59.012798, 663.0], [61.121399, 33.0], [71.012802, 559.0], [71.289299, 32.0], [73.028397, 112.0], [83.012703, 110.0], [85.028397, 129.0], [87.007797, 34.0], [89.023399, 830.0], [97.028503, 57.0], [99.007698, 52.0], [99.043404, 33.0], [101.023399, 999.0], [113.023399, 515.0], [114.826698, 38.0], [119.033897, 393.0], [125.023598, 101.0], [128.034302, 140.0], [131.034103, 95.0], [143.034393, 229.0], [159.029602, 46.0], [161.0448, 493.0], [163.612305, 36.0], [179.055801, 219.0], [207.066605, 58.0], [207.087097, 747.0], [219.395096, 33.0], [221.065796, 40.0], [223.054092, 39.0], [249.097702, 78.0], [351.131805, 43.0], [369.140411, 837.0], [369.187988, 25.0], [369.217285, 51.0], [531.189819, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 574.1768 Da; putative annotation: N/A; putative formula: C28H30O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327957", "EXTRACTSCAN": "6418", "SCANS": "6418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zj-5900000000-ef12906f4700fe760956"}, "peaks": [[50.9263, 165.0], [59.012798, 297.0], [66.719803, 155.0], [71.012901, 313.0], [71.309998, 196.0], [75.175499, 149.0], [75.997299, 143.0], [85.0289, 167.0], [89.023201, 588.0], [101.023499, 339.0], [101.790802, 148.0], [110.4347, 153.0], [113.0233, 551.0], [128.034103, 430.0], [131.033798, 999.0], [149.044296, 518.0], [173.946899, 200.0], [224.055496, 189.0], [306.212189, 353.0], [403.198486, 165.0], [432.402191, 182.0], [516.611877, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 352.0252 Da; putative annotation: N/A; putative formula: C7H8N6O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_Da:scan:803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327958", "EXTRACTSCAN": "6419", "SCANS": "6419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-4962200000-ec2786a3e155286dc6a3"}, "peaks": [[59.0131, 121.0], [67.510696, 71.0], [75.008003, 91.0], [77.373497, 72.0], [85.028999, 170.0], [86.330803, 71.0], [95.012901, 98.0], [113.0242, 999.0], [165.018997, 120.0], [174.956406, 205.0], [175.026505, 87.0], [257.06189, 84.0], [271.06131, 843.0], [283.439392, 87.0], [351.018402, 354.0], [404.426514, 98.0], [447.093811, 162.0], [471.401611, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 174.0894 Da; putative annotation: N/A; putative formula: C8H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_N:scan:741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327959", "EXTRACTSCAN": "6420", "SCANS": "6420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-3900000000-9a24364498f46503515d"}, "peaks": [[57.033901, 22.0], [59.013199, 114.0], [71.013298, 87.0], [72.992599, 31.0], [73.028999, 12.0], [75.008301, 50.0], [79.956902, 62.0], [80.964798, 16.0], [85.029099, 297.0], [87.0084, 24.0], [89.024101, 28.0], [95.013603, 113.0], [96.9599, 11.0], [99.008598, 90.0], [101.0243, 16.0], [103.003601, 56.0], [106.980904, 14.0], [109.065903, 17.0], [111.081596, 338.0], [112.084999, 14.0], [113.024498, 601.0], [114.027901, 18.0], [115.003601, 18.0], [117.019501, 34.0], [124.007401, 85.0], [127.076599, 34.0], [129.019394, 25.0], [129.092194, 130.0], [131.035095, 12.0], [157.014404, 12.0], [173.082001, 999.0], [174.085297, 50.0], [175.024902, 125.0], [193.0354, 76.0], [207.033203, 91.0], [221.048599, 22.0], [269.139008, 31.0], [304.122192, 13.0], [332.118011, 13.0], [348.111511, 61.0], [349.111206, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 792.2046 Da; putative annotation: N/A; putative formula: C41H40N6O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_S:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327960", "EXTRACTSCAN": "6421", "SCANS": "6421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3924200000-eb4b9550604504fa7637"}, "peaks": [[54.4053, 27.0], [58.332298, 24.0], [59.013199, 64.0], [64.969498, 30.0], [71.013199, 130.0], [71.735802, 30.0], [75.008102, 62.0], [76.632004, 25.0], [78.142998, 27.0], [85.029099, 337.0], [95.013496, 162.0], [99.008598, 55.0], [101.328598, 28.0], [101.454697, 33.0], [102.815102, 31.0], [103.003502, 67.0], [113.024498, 999.0], [134.0979, 40.0], [141.001907, 400.0], [147.612503, 27.0], [175.024994, 439.0], [178.087494, 115.0], [193.035797, 191.0], [198.059692, 154.0], [213.968506, 29.0], [214.930099, 31.0], [242.049393, 662.0], [247.045303, 40.0], [300.091309, 640.0], [301.093903, 35.0], [314.069489, 456.0], [331.299896, 32.0], [418.118988, 57.0], [442.060394, 43.0], [476.122406, 228.0], [489.133301, 388.0], [835.965271, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 252.1358 Da; putative annotation: N/A; putative formula: C14H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327961", "EXTRACTSCAN": "6422", "SCANS": "6422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9812100000-4a2c3bb822432cf47416"}, "peaks": [[59.012501, 999.0], [69.1446, 106.0], [69.834099, 226.0], [69.837898, 202.0], [70.909798, 105.0], [71.012497, 868.0], [85.028, 155.0], [89.022903, 368.0], [98.638702, 120.0], [101.023102, 405.0], [113.022697, 223.0], [119.0345, 167.0], [121.8573, 101.0], [122.8563, 111.0], [125.022598, 360.0], [152.082901, 135.0], [153.0905, 360.0], [161.0439, 305.0], [162.098602, 101.0], [169.012894, 290.0], [179.054993, 215.0], [190.316696, 130.0], [205.122406, 315.0], [223.132599, 191.0], [385.185303, 830.0], [431.155304, 434.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 298.2144 Da; putative annotation: N/A; putative formula: C17H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327962", "EXTRACTSCAN": "6423", "SCANS": "6423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avs-9301100000-5bc2b26e85158ad80020"}, "peaks": [[59.012501, 999.0], [63.8018, 61.0], [69.502403, 299.0], [69.5065, 153.0], [71.012497, 706.0], [71.480003, 58.0], [72.991898, 92.0], [73.028198, 171.0], [85.028503, 114.0], [87.006897, 64.0], [89.023102, 559.0], [91.038902, 64.0], [96.7789, 159.0], [99.007202, 125.0], [101.023102, 291.0], [103.376503, 71.0], [113.023102, 166.0], [119.033401, 154.0], [131.033203, 108.0], [149.044006, 258.0], [188.459503, 70.0], [191.055099, 111.0], [285.039886, 209.0], [308.998108, 72.0], [315.181, 258.0], [327.216797, 366.0], [447.217407, 514.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sibiricose A3 (delta mass: 902.2664 Da; putative annotation: N/A; putative formula: C60H46N2O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1363.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8315:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327963", "EXTRACTSCAN": "6424", "SCANS": "6424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0850409000-08d1385a183a71bde5fc"}, "peaks": [[71.015602, 10.0], [93.034203, 44.0], [113.022003, 11.0], [125.023697, 17.0], [136.014801, 36.0], [137.023102, 932.0], [138.025803, 25.0], [143.030807, 11.0], [151.039505, 31.0], [179.0336, 172.0], [193.049606, 10.0], [205.049103, 13.0], [209.045898, 46.0], [221.0439, 15.0], [223.061295, 55.0], [237.076996, 126.0], [239.054901, 210.0], [240.058105, 23.0], [263.055206, 65.0], [281.066711, 178.0], [299.077698, 16.0], [443.11969, 515.0], [444.124115, 71.0], [681.204285, 999.0], [682.205322, 259.0], [683.21167, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 62.9962 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:2868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327964", "EXTRACTSCAN": "6425", "SCANS": "6425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9000000000-30c824263680bd46b8e7"}, "peaks": [[55.0182, 18.0], [55.018398, 27.0], [55.0186, 26.0], [55.018799, 16.0], [58.028801, 20.0], [58.029099, 51.0], [58.029301, 84.0], [58.029499, 103.0], [58.029701, 76.0], [58.0299, 42.0], [59.013401, 17.0], [59.013599, 18.0], [61.987202, 26.0], [61.9874, 82.0], [61.987598, 185.0], [61.9879, 298.0], [61.988098, 328.0], [61.9883, 223.0], [61.988602, 115.0], [61.9888, 30.0], [71.013199, 23.0], [71.013397, 38.0], [71.013702, 42.0], [71.014, 29.0], [71.014297, 15.0], [83.0131, 14.0], [83.013496, 25.0], [83.013901, 32.0], [83.014198, 25.0], [83.014603, 15.0], [87.008698, 19.0], [87.009102, 17.0], [89.022301, 22.0], [89.022697, 26.0], [89.023003, 78.0], [89.023399, 276.0], [89.023804, 599.0], [89.0242, 949.0], [89.024597, 999.0], [89.025002, 665.0], [89.025398, 337.0], [89.025803, 98.0], [89.026199, 30.0], [89.026604, 21.0], [92.025597, 15.0], [140.0345, 24.0], [140.035294, 35.0], [140.036102, 31.0], [140.036896, 19.0], [142.050995, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.1067 Da; putative annotation: N/A; putative formula: C25H28N8O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327965", "EXTRACTSCAN": "6426", "SCANS": "6426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mdr-9600000000-869596daf203a0908af9"}, "peaks": [[58.0061, 46.0], [58.248901, 23.0], [59.013901, 595.0], [63.861099, 24.0], [66.543198, 24.0], [69.034698, 31.0], [71.014, 999.0], [72.993202, 89.0], [73.029503, 36.0], [75.009003, 27.0], [78.959198, 27.0], [83.014, 40.0], [85.029701, 165.0], [87.008797, 65.0], [89.024498, 498.0], [97.029602, 40.0], [101.024498, 416.0], [113.0243, 222.0], [119.035004, 68.0], [125.024597, 43.0], [131.035797, 29.0], [135.254303, 26.0], [143.035095, 146.0], [161.045807, 282.0], [179.037201, 15.0], [179.050705, 818.0], [213.0504, 100.0], [221.046295, 78.0], [304.829987, 112.0], [323.053497, 53.0], [341.062988, 29.0], [379.298492, 27.0], [383.065186, 34.0], [485.077698, 51.0], [647.1203, 76.0], [827.168579, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 179.9105 Da; putative annotation: N/A; putative formula: C2N2O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D9_Hand_swab_pre_Tomato:scan:1377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327966", "EXTRACTSCAN": "6427", "SCANS": "6427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9710000000-8371f813c6a20c18c556"}, "peaks": [[57.033798, 34.0], [59.013199, 510.0], [61.9879, 10.0], [68.994904, 18.0], [71.013, 327.0], [83.050003, 999.0], [85.028801, 53.0], [89.024101, 416.0], [93.034798, 23.0], [95.013397, 30.0], [101.0242, 182.0], [112.985802, 35.0], [113.024399, 118.0], [119.034698, 102.0], [125.024002, 370.0], [125.061302, 11.0], [143.035004, 11.0], [161.024597, 85.0], [169.014099, 293.0], [177.056305, 19.0], [179.056305, 37.0], [189.091507, 847.0], [193.050003, 19.0], [259.063293, 21.0], [269.0448, 11.0], [287.058502, 42.0], [295.136292, 432.0], [323.032288, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 196.0582 Da; putative annotation: N/A; putative formula: C6H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:8950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327967", "EXTRACTSCAN": "6428", "SCANS": "6428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4915000000-481d6c454c90b8efa2a7"}, "peaks": [[59.013, 85.0], [63.963402, 46.0], [71.013199, 50.0], [73.390602, 46.0], [73.874397, 41.0], [77.412804, 44.0], [79.393997, 43.0], [83.049599, 341.0], [83.884499, 40.0], [84.782898, 42.0], [85.229103, 39.0], [87.536697, 41.0], [87.749702, 46.0], [89.024002, 119.0], [91.751503, 45.0], [93.034302, 75.0], [97.2006, 41.0], [109.029503, 52.0], [109.622597, 43.0], [109.680901, 40.0], [120.900299, 43.0], [121.029404, 282.0], [125.0243, 53.0], [128.163895, 42.0], [135.045303, 59.0], [135.779999, 46.0], [137.024399, 426.0], [138.338699, 44.0], [140.851105, 54.0], [147.714905, 38.0], [153.479004, 41.0], [161.060699, 253.0], [169.014206, 143.0], [174.466995, 46.0], [175.002808, 51.0], [189.091904, 397.0], [190.095505, 69.0], [194.135406, 55.0], [205.086594, 343.0], [223.975998, 50.0], [280.869385, 43.0], [291.90451, 44.0], [311.128815, 999.0], [312.132996, 230.0], [336.568787, 54.0], [392.250885, 44.0], [429.035004, 46.0], [463.198914, 82.0], [485.248993, 63.0], [494.168091, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_58NEG:scan:5218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327968", "EXTRACTSCAN": "6429", "SCANS": "6429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0950000000-72effa196b7326704205"}, "peaks": [[79.958, 19.0], [96.960899, 28.0], [154.977905, 15.0], [156.059601, 26.0], [169.067703, 24.0], [184.054901, 71.0], [185.062698, 999.0], [185.120102, 31.0], [186.070496, 58.0], [199.078506, 195.0], [201.094193, 874.0], [245.070694, 12.0], [245.084702, 37.0], [245.142197, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vicenin-2 (delta mass: 594.1565 Da; putative annotation: N/A; putative formula: C24H30N6O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327969", "EXTRACTSCAN": "6430", "SCANS": "6430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uec-0019230000-45522ce857f44909f5cd"}, "peaks": [[117.033401, 14.0], [161.023407, 10.0], [191.033997, 20.0], [221.044693, 14.0], [233.044907, 14.0], [282.053101, 18.0], [283.060211, 20.0], [295.060394, 20.0], [296.067688, 15.0], [297.076385, 191.0], [298.080597, 12.0], [307.061096, 19.0], [309.075989, 15.0], [311.055786, 48.0], [323.055908, 50.0], [324.06369, 12.0], [325.071411, 167.0], [328.058289, 47.0], [335.055908, 24.0], [337.071594, 41.0], [351.051086, 13.0], [353.066315, 999.0], [354.069611, 56.0], [355.082306, 22.0], [356.053101, 28.0], [365.066101, 99.0], [367.082306, 13.0], [383.076996, 578.0], [384.080414, 37.0], [395.076813, 71.0], [397.093994, 12.0], [413.087799, 66.0], [425.088287, 25.0], [437.087402, 14.0], [455.098694, 34.0], [473.10849, 360.0], [474.112396, 28.0], [485.109192, 16.0], [503.118988, 112.0], [575.139221, 23.0], [593.150696, 713.0], [594.153809, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vicenin-2 (delta mass: 67.9864 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327970", "EXTRACTSCAN": "6431", "SCANS": "6431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0019110000-a6565b6f2ab8c40ffafd"}, "peaks": [[52.568699, 13.0], [65.907402, 20.0], [89.022903, 13.0], [91.797897, 17.0], [102.287201, 12.0], [117.033401, 36.0], [135.0439, 22.0], [161.023407, 22.0], [191.033905, 25.0], [233.044907, 16.0], [282.052307, 16.0], [283.061188, 21.0], [295.060699, 20.0], [297.076691, 215.0], [298.079987, 15.0], [307.060913, 19.0], [309.077301, 14.0], [311.056488, 49.0], [323.056396, 55.0], [324.061798, 12.0], [325.071106, 160.0], [328.058105, 52.0], [335.056793, 29.0], [337.072205, 37.0], [341.064514, 13.0], [351.05069, 18.0], [353.066406, 999.0], [354.070496, 61.0], [355.083405, 25.0], [356.053192, 23.0], [365.067505, 90.0], [367.07959, 12.0], [375.037598, 19.0], [383.077209, 536.0], [384.0802, 32.0], [393.047791, 20.0], [395.075592, 54.0], [397.092194, 12.0], [413.086609, 56.0], [425.088806, 13.0], [455.095612, 21.0], [473.108002, 288.0], [474.114105, 20.0], [495.078796, 17.0], [503.117615, 75.0], [575.138916, 14.0], [588.712524, 13.0], [593.151123, 365.0], [594.153503, 38.0], [615.113586, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 619.5446 Da; putative annotation: N/A; putative formula: C41H69N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "798.601000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327971", "EXTRACTSCAN": "6432", "SCANS": "6432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mt-8914003700-8c36601c6aebed67ce94"}, "peaks": [[59.0126, 345.0], [71.012604, 229.0], [87.0075, 24.0], [89.023201, 557.0], [95.012703, 11.0], [101.0233, 331.0], [113.0233, 164.0], [119.033997, 228.0], [131.033997, 46.0], [143.034103, 89.0], [149.0448, 36.0], [161.0448, 81.0], [179.055405, 237.0], [281.247192, 208.0], [309.278595, 398.0], [337.309692, 176.0], [355.320709, 46.0], [380.351898, 18.0], [506.323486, 17.0], [618.58197, 421.0], [636.593384, 56.0], [798.644897, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 618.6151 Da; putative annotation: N/A; putative formula: C35H74N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.671000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327972", "EXTRACTSCAN": "6433", "SCANS": "6433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8900001500-62b44a403fe983248951"}, "peaks": [[59.012501, 436.0], [60.0158, 15.0], [71.012497, 285.0], [72.016197, 14.0], [87.0075, 53.0], [89.023102, 655.0], [90.026604, 42.0], [95.012398, 13.0], [101.0233, 396.0], [102.026497, 32.0], [113.023399, 212.0], [114.026703, 19.0], [119.034103, 288.0], [120.037697, 14.0], [125.024101, 10.0], [131.034195, 60.0], [143.034393, 115.0], [144.037994, 10.0], [149.0448, 37.0], [161.0448, 143.0], [162.048004, 17.0], [179.055298, 241.0], [180.059097, 39.0], [353.339905, 18.0], [354.345306, 11.0], [634.618896, 16.0], [635.617981, 183.0], [724.10968, 16.0], [797.668579, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Debromohymenialdisine (delta mass: 17.9534 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080933:global_negative_QC10_5:scan:3072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327973", "EXTRACTSCAN": "6434", "SCANS": "6434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-0a196f63134b69426476"}, "peaks": [[129.120102, 14.0], [130.0896, 236.0], [131.082596, 204.0], [174.077896, 13.0], [194.135498, 38.0], [216.117798, 30.0], [217.095306, 47.0], [218.074997, 307.0], [219.052597, 64.0], [232.120605, 15.0], [243.096497, 165.0], [244.092102, 999.0], [245.015701, 23.0], [262.16449, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 128.059 Da; putative annotation: N/A; putative formula: C5H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D119_NEG:scan:3787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327974", "EXTRACTSCAN": "6435", "SCANS": "6435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1906000000-694cd2d7e902c10df7a1"}, "peaks": [[71.013298, 87.0], [75.926697, 16.0], [89.023804, 181.0], [100.003403, 22.0], [101.023804, 128.0], [113.023598, 92.0], [115.731102, 18.0], [119.034302, 87.0], [119.0382, 21.0], [127.000504, 190.0], [127.014, 19.0], [127.045799, 28.0], [127.050499, 432.0], [131.034103, 26.0], [141.016098, 283.0], [143.033997, 32.0], [161.044601, 32.0], [178.309998, 17.0], [179.055298, 119.0], [179.063293, 22.0], [188.295395, 17.0], [240.958603, 16.0], [252.682205, 17.0], [267.074097, 22.0], [305.020508, 30.0], [321.889313, 19.0], [341.107086, 999.0], [377.046295, 17.0], [394.481415, 23.0], [409.094299, 41.0], [440.12561, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-(3-Octyl-2-oxiranyl)octanoic acid (delta mass: 82.0027 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A3_Hilic_neg:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327975", "EXTRACTSCAN": "6436", "SCANS": "6436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0190000000-0958d34aad2c5437b2df"}, "peaks": [[96.959503, 15.0], [114.055199, 11.0], [127.114197, 11.0], [155.109497, 74.0], [157.087997, 88.0], [169.125107, 22.0], [171.103897, 119.0], [185.1203, 14.0], [237.099701, 12.0], [249.221497, 17.0], [251.240402, 22.0], [261.225189, 35.0], [279.234497, 799.0], [295.229004, 71.0], [297.246704, 999.0], [299.202301, 10.0], [299.262695, 21.0], [317.205688, 62.0], [319.216614, 12.0], [331.18869, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 430.3092 Da; putative annotation: N/A; putative formula: C28H46O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El15644_6:scan:3265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327976", "EXTRACTSCAN": "6437", "SCANS": "6437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4900601000-7279f2f240ca51effbf6"}, "peaks": [[57.0336, 18.0], [59.012798, 65.0], [68.994698, 29.0], [71.012802, 94.0], [72.992203, 27.0], [75.007599, 68.0], [85.028503, 309.0], [87.007698, 35.0], [89.0233, 25.0], [95.012901, 97.0], [99.007698, 96.0], [103.002602, 76.0], [107.322601, 14.0], [107.329102, 10.0], [112.984497, 69.0], [113.0009, 13.0], [113.023399, 962.0], [114.026802, 30.0], [115.002602, 21.0], [117.017899, 42.0], [129.018494, 34.0], [130.085999, 32.0], [139.002396, 10.0], [157.013107, 26.0], [175.023895, 443.0], [180.032501, 10.0], [186.124207, 45.0], [193.033493, 12.0], [242.118607, 10.0], [319.13031, 37.0], [411.289612, 86.0], [428.325714, 19.0], [429.300293, 999.0], [429.359497, 16.0], [430.243805, 11.0], [430.303711, 144.0], [545.329285, 13.0], [560.343201, 22.0], [561.346619, 14.0], [604.375427, 51.0], [605.334717, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-HYDROXYGLUTARIC ACID (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327977", "EXTRACTSCAN": "6438", "SCANS": "6438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-5b6aca9dea6841c00f5b"}, "peaks": [[70.838799, 12.0], [76.718498, 14.0], [78.098198, 14.0], [85.022797, 16.0], [85.027702, 381.0], [85.032501, 27.0], [87.007202, 73.0], [92.816399, 13.0], [101.022697, 243.0], [101.740402, 13.0], [103.038399, 158.0], [111.007103, 160.0], [129.017807, 999.0], [147.028702, 75.0], [191.019608, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 782.2648 Da; putative annotation: N/A; putative formula: C37H42N4O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1109.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:10812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327978", "EXTRACTSCAN": "6439", "SCANS": "6439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-5459010000-11918a3f4ad8a402937b"}, "peaks": [[57.527802, 37.0], [59.0131, 54.0], [60.672199, 38.0], [61.3937, 40.0], [61.5709, 41.0], [62.5158, 39.0], [64.564697, 36.0], [64.743896, 40.0], [66.991302, 39.0], [67.905899, 39.0], [72.220802, 49.0], [78.768799, 49.0], [82.677498, 43.0], [83.049896, 286.0], [83.231598, 41.0], [86.186699, 42.0], [90.503403, 37.0], [91.913498, 159.0], [94.476196, 44.0], [94.978798, 41.0], [98.7211, 41.0], [101.0606, 87.0], [106.337601, 44.0], [109.029404, 79.0], [121.029404, 351.0], [122.068604, 47.0], [135.295807, 54.0], [135.666397, 45.0], [144.800995, 44.0], [147.045197, 130.0], [175.017502, 49.0], [179.071396, 76.0], [191.199997, 42.0], [197.970901, 61.0], [205.086899, 999.0], [206.0905, 103.0], [223.169006, 49.0], [235.250595, 43.0], [251.856003, 46.0], [300.027496, 693.0], [301.03479, 230.0], [327.123596, 868.0], [327.692688, 46.0], [328.126587, 143.0], [396.07959, 48.0], [547.144409, 75.0], [561.234009, 244.0], [562.237915, 69.0], [933.181824, 63.0], [1018.485291, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one (delta mass: 38.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:10762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327979", "EXTRACTSCAN": "6440", "SCANS": "6440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6559000000-723895b350d861eda56a"}, "peaks": [[51.150002, 17.0], [53.5397, 22.0], [55.831799, 18.0], [55.9081, 20.0], [62.544899, 19.0], [64.566002, 20.0], [65.722099, 19.0], [69.786102, 24.0], [76.626297, 23.0], [83.049797, 843.0], [83.052299, 35.0], [84.0532, 107.0], [84.687103, 22.0], [91.9133, 54.0], [93.034302, 109.0], [94.074203, 21.0], [97.628502, 26.0], [109.029404, 91.0], [116.247803, 23.0], [121.029404, 615.0], [121.033699, 42.0], [122.0327, 120.0], [140.015503, 22.0], [160.076508, 29.0], [173.991898, 23.0], [189.091797, 189.0], [190.095001, 41.0], [196.528198, 25.0], [202.776993, 21.0], [205.086899, 797.0], [206.090195, 232.0], [207.093201, 34.0], [311.128815, 999.0], [311.14679, 37.0], [312.132202, 566.0], [313.134705, 197.0], [319.061188, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 290.1535 Da; putative annotation: N/A; putative formula: C18H18N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327980", "EXTRACTSCAN": "6441", "SCANS": "6441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-6590000000-09df8a7dcb1005793341"}, "peaks": [[71.012604, 40.0], [72.991699, 13.0], [83.012604, 16.0], [84.007896, 36.0], [84.020401, 21.0], [85.028297, 660.0], [86.0317, 33.0], [87.007599, 10.0], [89.0233, 27.0], [99.9245, 18.0], [101.0233, 40.0], [103.002502, 19.0], [103.038902, 19.0], [103.919296, 10.0], [111.007698, 32.0], [113.0233, 23.0], [115.919601, 10.0], [127.000397, 21.0], [129.018295, 97.0], [133.013199, 55.0], [145.086502, 12.0], [147.029007, 91.0], [161.044693, 18.0], [175.039001, 14.0], [187.076096, 16.0], [191.019104, 329.0], [192.022598, 27.0], [193.0495, 20.0], [205.034302, 15.0], [209.029907, 999.0], [210.033295, 71.0], [211.034897, 15.0], [231.102493, 32.0], [243.968201, 28.0], [253.050903, 51.0], [263.128693, 15.0], [269.045898, 71.0], [270.048187, 12.0], [307.119385, 11.0], [307.175995, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 509.4824 Da; putative annotation: N/A; putative formula: C33H59N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:6418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327981", "EXTRACTSCAN": "6442", "SCANS": "6442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w1-9400000000-4f9cef2c5c5b19762679"}, "peaks": [[51.368698, 20.0], [55.422001, 17.0], [57.033501, 108.0], [59.012798, 249.0], [64.723297, 20.0], [68.997398, 22.0], [69.033501, 171.0], [70.393799, 20.0], [70.412498, 18.0], [71.012802, 467.0], [72.992104, 190.0], [73.028603, 29.0], [73.441902, 22.0], [73.484398, 23.0], [75.007698, 231.0], [83.012802, 27.0], [85.028503, 615.0], [86.031998, 17.0], [87.007797, 500.0], [89.023399, 60.0], [95.012802, 125.0], [99.007797, 773.0], [103.002701, 45.0], [103.07, 18.0], [111.007797, 35.0], [113.023499, 999.0], [114.026604, 31.0], [115.002998, 32.0], [125.3284, 22.0], [129.018494, 27.0], [131.034195, 75.0], [132.387802, 20.0], [139.003098, 71.0], [157.013596, 230.0], [175.024399, 110.0], [177.286499, 21.0], [197.190796, 62.0], [206.378693, 19.0], [213.087906, 31.0], [213.0979, 23.0], [225.186798, 36.0], [243.196899, 25.0], [252.233902, 36.0], [300.29071, 18.0], [303.504211, 24.0], [311.729187, 20.0], [345.377411, 18.0], [526.48407, 76.0], [527.487915, 26.0], [684.507385, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epicatechin (delta mass: 119.9584 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096882_n:scan:558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327982", "EXTRACTSCAN": "6443", "SCANS": "6443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1490000000-997eb67edbdc368b45bb"}, "peaks": [[60.447399, 38.0], [70.597702, 42.0], [75.9356, 40.0], [76.213997, 40.0], [83.373497, 43.0], [89.909401, 42.0], [102.6222, 38.0], [109.028198, 138.0], [125.023201, 119.0], [137.023102, 202.0], [151.038696, 136.0], [165.018402, 60.0], [179.033997, 93.0], [188.047104, 59.0], [203.071198, 119.0], [205.050095, 120.0], [245.081406, 267.0], [289.071686, 999.0], [289.103302, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 366.1139 Da; putative annotation: N/A; putative formula: C18H22O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327983", "EXTRACTSCAN": "6444", "SCANS": "6444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-1970000000-4365acdb6f10295681e8"}, "peaks": [[73.0289, 13.0], [78.698898, 10.0], [83.049301, 12.0], [93.0336, 110.0], [99.007599, 17.0], [110.739502, 10.0], [111.044098, 82.0], [137.023193, 42.0], [143.034302, 14.0], [155.033997, 48.0], [157.211304, 10.0], [173.027603, 17.0], [173.044205, 707.0], [173.059204, 11.0], [173.062302, 18.0], [173.535599, 174.0], [173.554001, 44.0], [174.047195, 26.0], [241.031601, 999.0], [242.035507, 32.0], [256.232788, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 341.0306 Da; putative annotation: N/A; putative formula: C14H16NO3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_113NEG:scan:4260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327984", "EXTRACTSCAN": "6445", "SCANS": "6445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-6930000000-3fda0aa9d075a9168792"}, "peaks": [[53.467602, 19.0], [54.1819, 23.0], [56.869499, 23.0], [67.0037, 22.0], [69.687798, 23.0], [71.014, 80.0], [72.993401, 61.0], [85.030098, 442.0], [89.024902, 35.0], [91.917603, 21.0], [95.014603, 190.0], [95.886703, 23.0], [97.012497, 380.0], [99.009102, 49.0], [101.025002, 30.0], [103.004204, 37.0], [109.012398, 39.0], [110.938301, 23.0], [113.025299, 999.0], [114.028397, 25.0], [115.004501, 32.0], [129.020004, 29.0], [131.035797, 32.0], [133.015503, 33.0], [146.0867, 23.0], [147.372604, 23.0], [152.3172, 21.0], [154.873505, 19.0], [175.026398, 260.0], [184.069397, 23.0], [193.037003, 405.0], [294.03891, 45.0], [296.035614, 739.0], [340.025909, 63.0], [516.058716, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 194.0563 Da; putative annotation: N/A; putative formula: C6H16N2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D7_666:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327985", "EXTRACTSCAN": "6446", "SCANS": "6446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3901000000-b4040c514112136cacf5"}, "peaks": [[55.017799, 15.0], [59.012901, 231.0], [63.4165, 11.0], [64.003899, 13.0], [65.682503, 13.0], [71.013, 188.0], [73.028801, 45.0], [79.707001, 11.0], [82.423698, 14.0], [89.023804, 126.0], [94.980499, 15.0], [101.024101, 64.0], [118.979897, 16.0], [133.050903, 14.0], [136.203903, 15.0], [141.016693, 26.0], [151.048294, 33.0], [151.051193, 15.0], [151.060898, 999.0], [151.073395, 21.0], [173.042496, 97.0], [175.006805, 54.0], [193.0168, 91.0], [193.048798, 160.0], [281.307495, 16.0], [312.625702, 16.0], [325.111908, 260.0], [327.074585, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 345.1652 Da; putative annotation: N/A; putative formula: C13H23N5O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:2967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327986", "EXTRACTSCAN": "6447", "SCANS": "6447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6792000000-9d06675c54d55b29eafd"}, "peaks": [[59.024601, 117.0], [71.012299, 137.0], [71.012901, 240.0], [71.013397, 324.0], [71.014, 264.0], [71.014603, 156.0], [72.991997, 162.0], [72.992599, 237.0], [72.993202, 215.0], [72.993797, 132.0], [85.027603, 199.0], [85.028397, 384.0], [85.029099, 566.0], [85.0299, 519.0], [85.030602, 321.0], [85.031403, 139.0], [95.013802, 129.0], [113.021599, 329.0], [113.022797, 658.0], [113.023903, 999.0], [113.025002, 962.0], [113.026199, 609.0], [113.027298, 282.0], [175.023895, 140.0], [175.026093, 129.0], [184.112198, 141.0], [184.114502, 133.0], [193.035904, 104.0], [196.112106, 122.0], [196.1147, 122.0], [211.099304, 154.0], [211.102203, 149.0], [212.138397, 324.0], [212.141296, 575.0], [212.144196, 777.0], [212.147202, 635.0], [212.150101, 378.0], [212.153, 140.0], [214.121201, 111.0], [214.124207, 132.0], [240.132401, 309.0], [240.135895, 528.0], [240.139496, 677.0], [240.143005, 521.0], [240.1465, 304.0], [344.148407, 159.0], [344.15451, 293.0], [344.160614, 414.0], [344.166595, 360.0], [344.172699, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 262.0069 Da; putative annotation: N/A; putative formula: C9H11O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D8_NEG:scan:4761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327987", "EXTRACTSCAN": "6448", "SCANS": "6448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-19e06f16b4501aeeccb3"}, "peaks": [[50.9175, 13.0], [57.4062, 14.0], [61.520302, 12.0], [68.745697, 13.0], [74.084, 12.0], [80.001404, 13.0], [85.0289, 84.0], [85.742203, 12.0], [87.008202, 107.0], [89.768799, 12.0], [90.790497, 14.0], [91.375397, 11.0], [111.008003, 737.0], [129.018295, 32.0], [173.007996, 33.0], [189.984802, 18.0], [191.018707, 999.0], [202.349197, 13.0], [216.994797, 30.0], [220.975098, 14.0], [229.996902, 22.0], [232.830093, 13.0], [261.968414, 19.0], [349.001007, 86.0], [388.631592, 15.0], [393.999603, 14.0], [422.815887, 15.0], [453.010712, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 356.1549 Da; putative annotation: N/A; putative formula: C12H28N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327988", "EXTRACTSCAN": "6449", "SCANS": "6449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0319000100-30d76a9caa141aeca990"}, "peaks": [[109.032204, 198.0], [135.047104, 152.0], [154.028198, 106.0], [157.992996, 116.0], [229.046906, 100.0], [242.066696, 112.0], [253.081802, 66.0], [312.141693, 40.0], [313.149597, 329.0], [337.25061, 27.0], [365.207794, 104.0], [373.167389, 999.0], [381.206512, 162.0], [499.252899, 118.0], [619.319519, 67.0], [669.297424, 44.0], [729.320801, 299.0], [729.375671, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Di-p-coumaroylputrescine (delta mass: 380.1729 Da; putative annotation: N/A; putative formula: C14H28N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3301:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327989", "EXTRACTSCAN": "6450", "SCANS": "6450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-0797000000-9797f8558790e849e2b0"}, "peaks": [[118.982597, 10.0], [119.050201, 740.0], [120.055801, 10.0], [145.0289, 75.0], [176.073502, 11.0], [186.1017, 11.0], [215.119293, 10.0], [216.102295, 39.0], [233.130905, 12.0], [259.109406, 999.0], [260.111603, 17.0], [379.16629, 827.0], [380.161102, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cratoxyarborenone E (delta mass: 410.1713 Da; putative annotation: N/A; putative formula: C18H35O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "819.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_RC6_01_2983:scan:546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327990", "EXTRACTSCAN": "6451", "SCANS": "6451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0004900000-4cf671db6a7298595b6e"}, "peaks": [[311.092194, 17.0], [339.088806, 108.0], [351.088409, 213.0], [377.140411, 68.0], [379.118591, 13.0], [393.135895, 15.0], [394.144012, 98.0], [409.167114, 999.0], [410.170288, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 564.1234 Da; putative annotation: N/A; putative formula: C27H25N4O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327991", "EXTRACTSCAN": "6452", "SCANS": "6452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-8972000000-6944e82313debfddeed7"}, "peaks": [[53.081501, 64.0], [53.918999, 56.0], [57.033401, 91.0], [63.937698, 56.0], [64.609802, 53.0], [64.901497, 71.0], [70.3666, 58.0], [85.028397, 981.0], [106.4944, 53.0], [129.018097, 162.0], [143.107803, 83.0], [147.028793, 201.0], [154.505402, 65.0], [188.0495, 62.0], [191.0112, 68.0], [191.019104, 817.0], [204.018204, 66.0], [209.029495, 999.0], [223.727798, 68.0], [225.577499, 60.0], [229.141998, 68.0], [385.078491, 306.0], [398.372894, 60.0], [437.636292, 73.0], [617.924072, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 314.0088 Da; putative annotation: N/A; putative formula: C17H6N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:4216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327992", "EXTRACTSCAN": "6453", "SCANS": "6453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000m-9663000000-8656eb8c3150182884bb"}, "peaks": [[50.7076, 92.0], [57.0336, 104.0], [62.221001, 82.0], [74.483101, 88.0], [77.701599, 81.0], [85.028503, 999.0], [96.959, 467.0], [124.6651, 93.0], [129.018402, 114.0], [135.377304, 90.0], [147.029205, 117.0], [173.008606, 105.0], [191.019104, 843.0], [209.029907, 554.0], [213.864899, 92.0], [216.069107, 212.0], [216.082199, 100.0], [216.106598, 86.0], [218.712601, 105.0], [242.123703, 102.0], [272.602814, 86.0], [303.509186, 171.0], [310.967285, 147.0], [345.475311, 97.0], [366.303497, 82.0], [385.077087, 124.0], [398.205292, 83.0], [416.870605, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 186.035 Da; putative annotation: N/A; putative formula: C8H10O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327993", "EXTRACTSCAN": "6454", "SCANS": "6454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5913000000-693ec97f59c112f32b99"}, "peaks": [[59.013599, 108.0], [71.013702, 93.0], [72.992996, 58.0], [75.008499, 79.0], [79.952599, 23.0], [79.957298, 554.0], [79.961601, 18.0], [80.964996, 124.0], [80.968903, 19.0], [85.029404, 278.0], [87.008499, 32.0], [89.0242, 56.0], [95.013702, 96.0], [98.037903, 23.0], [99.008598, 97.0], [103.003502, 72.0], [110.68, 20.0], [113.016296, 38.0], [113.024399, 999.0], [113.0326, 25.0], [115.003403, 36.0], [117.019302, 48.0], [129.019608, 32.0], [133.014008, 35.0], [152.954102, 19.0], [157.014404, 28.0], [175.024597, 263.0], [185.071396, 41.0], [185.118301, 861.0], [187.007202, 104.0], [193.035599, 149.0], [205.087402, 66.0], [217.933594, 25.0], [222.089706, 70.0], [237.113297, 226.0], [281.101715, 27.0], [361.059814, 597.0], [361.149994, 343.0], [361.183685, 28.0], [361.223389, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 166.0085 Da; putative annotation: N/A; putative formula: C8H6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327994", "EXTRACTSCAN": "6455", "SCANS": "6455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xu-2921000000-bf9acfacaaad155942d0"}, "peaks": [[57.034302, 12.0], [59.013599, 85.0], [71.013802, 105.0], [72.992897, 30.0], [75.008598, 69.0], [85.029404, 267.0], [87.0084, 26.0], [89.0243, 27.0], [95.013702, 107.0], [96.959801, 21.0], [99.008698, 76.0], [101.024696, 14.0], [103.003601, 99.0], [113.024399, 999.0], [113.032501, 22.0], [115.003601, 24.0], [117.018799, 43.0], [119.050003, 82.0], [121.065804, 59.0], [129.019104, 52.0], [157.014603, 28.0], [165.041199, 19.0], [165.055603, 823.0], [175.024597, 245.0], [183.995804, 10.0], [193.0354, 119.0], [199.076096, 50.0], [222.855606, 11.0], [228.042801, 10.0], [243.065903, 115.0], [253.108505, 23.0], [261.076599, 514.0], [297.098389, 27.0], [341.03421, 402.0], [341.087402, 122.0], [341.124908, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 522.295 Da; putative annotation: N/A; putative formula: C28H46N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "720.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327995", "EXTRACTSCAN": "6456", "SCANS": "6456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-0133a1163f2c62437c8b"}, "peaks": [[80.048897, 10.0], [81.032799, 68.0], [82.028099, 310.0], [83.048698, 13.0], [84.0438, 37.0], [85.027702, 48.0], [92.048798, 53.0], [94.028198, 104.0], [95.0121, 13.0], [97.064102, 19.0], [98.022903, 11.0], [107.036003, 40.0], [108.0438, 781.0], [109.027702, 22.0], [110.023102, 35.0], [110.059502, 41.0], [111.043701, 18.0], [112.038803, 243.0], [124.038902, 90.0], [126.054497, 49.0], [131.081299, 10.0], [134.023499, 11.0], [136.038895, 999.0], [154.049698, 13.0], [198.039795, 205.0], [278.137512, 21.0], [478.278687, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 333.226 Da; putative annotation: N/A; putative formula: C15H31N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327996", "EXTRACTSCAN": "6457", "SCANS": "6457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-59007340298245c384b4"}, "peaks": [[81.033203, 57.0], [82.028397, 335.0], [84.043999, 35.0], [85.028099, 43.0], [92.049202, 54.0], [94.028397, 99.0], [95.012398, 11.0], [98.0597, 14.0], [107.036301, 37.0], [108.044098, 833.0], [109.028099, 19.0], [110.0233, 28.0], [110.059799, 54.0], [111.043701, 17.0], [112.039001, 259.0], [124.039101, 75.0], [126.054802, 54.0], [134.023605, 11.0], [136.039093, 999.0], [166.061203, 11.0], [198.039993, 266.0], [332.125214, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 230.0492 Da; putative annotation: N/A; putative formula: C13H11O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:3823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327997", "EXTRACTSCAN": "6458", "SCANS": "6458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-ccaaac62c06e04825b62"}, "peaks": [[114.172798, 11.0], [134.036499, 29.0], [148.752701, 11.0], [149.059601, 33.0], [157.501907, 11.0], [173.541397, 167.0], [178.026505, 49.0], [193.049896, 999.0], [194.052795, 51.0], [260.778595, 13.0], [261.037903, 72.0], [289.691711, 12.0], [355.10379, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 41.9906 Da; putative annotation: N/A; putative formula: C5H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:1107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327998", "EXTRACTSCAN": "6459", "SCANS": "6459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2930000000-25a5d89670174ce59d67"}, "peaks": [[59.012402, 11.0], [74.023102, 12.0], [78.957497, 124.0], [79.955704, 18.0], [96.968002, 278.0], [116.0336, 45.0], [116.069901, 155.0], [119.033401, 13.0], [124.0056, 999.0], [132.010696, 125.0], [132.027695, 28.0], [133.012695, 15.0], [138.9785, 34.0], [142.996506, 20.0], [149.985107, 16.0], [172.039307, 22.0], [173.006699, 12.0], [192.988907, 19.0], [210.999496, 388.0], [271.001312, 56.0], [271.071014, 28.0], [271.103607, 10.0], [271.138885, 12.0], [271.2258, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 143.0375 Da; putative annotation: N/A; putative formula: C2H5N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017327999", "EXTRACTSCAN": "6460", "SCANS": "6460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3910000000-419fde4d9bfd5c3d80af"}, "peaks": [[59.013699, 231.0], [71.013901, 116.0], [72.993202, 189.0], [73.029503, 59.0], [79.957603, 11.0], [85.029602, 126.0], [89.024498, 132.0], [95.013802, 45.0], [98.956497, 10.0], [99.008698, 25.0], [101.024597, 82.0], [102.9487, 33.0], [103.0037, 70.0], [107.050301, 40.0], [112.985603, 30.0], [113.024498, 359.0], [114.028297, 17.0], [129.019501, 36.0], [131.035294, 102.0], [133.014404, 22.0], [142.946594, 11.0], [146.939194, 51.0], [154.946304, 20.0], [157.014008, 31.0], [160.040497, 45.0], [163.024902, 19.0], [170.941299, 37.0], [175.025299, 65.0], [181.897705, 22.0], [187.007599, 225.0], [188.010696, 21.0], [189.001602, 35.0], [193.035706, 999.0], [194.039093, 65.0], [198.936707, 68.0], [200.881393, 31.0], [201.038498, 32.0], [243.880295, 148.0], [261.890991, 197.0], [262.890686, 20.0], [279.901489, 20.0], [289.885315, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 300.2098 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328000", "EXTRACTSCAN": "6461", "SCANS": "6461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9120300000-6f8d54ae91f9feaca70a"}, "peaks": [[52.813099, 21.0], [52.815399, 48.0], [55.017601, 56.0], [55.483898, 18.0], [57.033199, 156.0], [59.012402, 178.0], [60.516499, 22.0], [65.950897, 21.0], [71.012398, 167.0], [72.991501, 106.0], [75.007301, 662.0], [83.0121, 46.0], [85.028, 715.0], [85.9683, 22.0], [87.007202, 71.0], [89.022697, 35.0], [95.012299, 94.0], [99.007301, 99.0], [100.210899, 25.0], [105.455704, 23.0], [113.023003, 402.0], [117.017899, 23.0], [128.811996, 23.0], [157.012695, 22.0], [200.089798, 21.0], [217.891205, 22.0], [262.944305, 27.0], [299.201691, 702.0], [331.856293, 27.0], [457.315704, 30.0], [475.233612, 40.0], [475.327393, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 728.0532 Da; putative annotation: N/A; putative formula: C34H24N4O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "940.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328001", "EXTRACTSCAN": "6462", "SCANS": "6462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3190100100-d00ee74bc23dd575c468"}, "peaks": [[65.540199, 36.0], [79.955704, 138.0], [80.963699, 114.0], [91.7901, 68.0], [91.795197, 105.0], [132.044296, 50.0], [175.479401, 62.0], [182.342896, 47.0], [212.001495, 999.0], [277.333099, 42.0], [317.514587, 46.0], [340.369202, 47.0], [446.993408, 140.0], [556.561829, 53.0], [766.57373, 82.0], [766.694214, 81.0], [800.771118, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 312.1729 Da; putative annotation: N/A; putative formula: C13H24N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:7482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328002", "EXTRACTSCAN": "6463", "SCANS": "6463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9417000000-eb9a26c99861aeb3dd73"}, "peaks": [[53.841801, 18.0], [57.033199, 45.0], [59.012402, 195.0], [64.477303, 19.0], [65.172401, 18.0], [71.012398, 110.0], [72.9916, 40.0], [73.027901, 26.0], [75.007301, 90.0], [81.924004, 21.0], [85.028, 421.0], [87.007301, 28.0], [89.023102, 39.0], [95.012604, 105.0], [99.007401, 119.0], [103.001404, 24.0], [113.023102, 411.0], [114.033302, 21.0], [115.002098, 37.0], [117.018204, 44.0], [129.017807, 30.0], [166.944199, 23.0], [173.390198, 19.0], [175.024307, 47.0], [264.015808, 21.0], [281.154907, 177.0], [311.127991, 29.0], [311.165405, 999.0], [311.220215, 36.0], [340.752289, 22.0], [487.196411, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 330.2413 Da; putative annotation: N/A; putative formula: C19H38S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328003", "EXTRACTSCAN": "6464", "SCANS": "6464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-9311000000-58453a6b30b4cda962fa"}, "peaks": [[55.714001, 126.0], [56.532101, 112.0], [57.033199, 171.0], [59.012501, 405.0], [62.255299, 119.0], [71.012497, 497.0], [72.9916, 175.0], [73.727997, 157.0], [75.007301, 383.0], [85.028099, 999.0], [87.007301, 173.0], [89.023003, 177.0], [94.746002, 139.0], [95.012604, 242.0], [99.007401, 266.0], [103.0028, 191.0], [113.023003, 772.0], [133.916504, 140.0], [138.453003, 143.0], [175.023605, 274.0], [211.133408, 634.0], [229.144104, 249.0], [329.175598, 408.0], [329.231995, 415.0], [505.26651, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 630.3038 Da; putative annotation: N/A; putative formula: C32H34N14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN12b:scan:8614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328004", "EXTRACTSCAN": "6465", "SCANS": "6465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5900001000-55004a6d6f59e8691228"}, "peaks": [[59.012199, 153.0], [71.012199, 211.0], [72.991402, 703.0], [73.028, 51.0], [73.482498, 19.0], [75.007202, 44.0], [79.7388, 16.0], [85.027802, 326.0], [87.007103, 56.0], [89.022697, 192.0], [92.188698, 66.0], [92.195, 35.0], [95.012199, 83.0], [96.958397, 20.0], [98.786598, 16.0], [99.007401, 50.0], [101.022499, 130.0], [103.001999, 205.0], [105.017799, 287.0], [105.3946, 17.0], [113.014702, 27.0], [113.022903, 999.0], [113.030899, 30.0], [114.451797, 18.0], [115.038696, 20.0], [118.748497, 17.0], [129.017899, 70.0], [131.0336, 135.0], [133.012695, 56.0], [134.035995, 19.0], [134.653503, 17.0], [157.012604, 44.0], [161.007706, 338.0], [163.023407, 34.0], [175.023499, 218.0], [175.038193, 31.0], [177.039001, 25.0], [193.034302, 908.0], [205.034897, 40.0], [209.030106, 38.0], [249.023499, 59.0], [423.289886, 47.0], [455.314606, 24.0], [485.325287, 296.0], [546.57959, 19.0], [661.322998, 489.0], [709.285828, 22.0], [717.310608, 58.0], [805.335693, 34.0], [823.343323, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 54.0109 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328005", "EXTRACTSCAN": "6466", "SCANS": "6466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9520000000-2bafabb1d41cced4ca2c"}, "peaks": [[55.003502, 41.0], [57.033001, 62.0], [59.012402, 364.0], [71.012199, 247.0], [71.836403, 47.0], [72.9916, 63.0], [75.007301, 130.0], [79.955597, 56.0], [85.028, 465.0], [85.592499, 45.0], [87.007301, 83.0], [89.023003, 115.0], [95.012497, 109.0], [99.007401, 241.0], [113.023003, 199.0], [117.017899, 117.0], [117.198997, 53.0], [147.0439, 999.0], [228.077393, 287.0], [243.064697, 67.0], [243.113297, 138.0], [323.074188, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 302.1907 Da; putative annotation: N/A; putative formula: C18H27N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:10300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328006", "EXTRACTSCAN": "6467", "SCANS": "6467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vx-7911000000-ef597ce9ec5be777f585"}, "peaks": [[54.849201, 72.0], [55.1353, 126.0], [59.0135, 607.0], [60.016899, 81.0], [61.9879, 88.0], [71.013397, 321.0], [72.992699, 644.0], [73.029099, 174.0], [75.008301, 390.0], [80.650002, 93.0], [83.038498, 72.0], [85.029099, 347.0], [87.008598, 160.0], [89.023903, 328.0], [96.9599, 136.0], [101.023804, 248.0], [103.003098, 407.0], [113.024002, 999.0], [114.027298, 250.0], [117.018402, 164.0], [131.034393, 222.0], [133.014206, 128.0], [175.024307, 249.0], [178.274994, 104.0], [178.289902, 171.0], [193.034805, 975.0], [194.037903, 342.0], [224.061493, 355.0], [241.134598, 106.0], [242.820099, 77.0], [243.151596, 97.0], [244.154495, 83.0], [319.191315, 136.0], [320.192596, 309.0], [345.784302, 86.0], [351.163208, 195.0], [395.036713, 76.0], [478.211212, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 316.1506 Da; putative annotation: N/A; putative formula: C12H24N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:10754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328007", "EXTRACTSCAN": "6468", "SCANS": "6468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5649000000-46f3da13db517bdbe7d5"}, "peaks": [[53.064899, 93.0], [54.484001, 91.0], [78.958702, 171.0], [83.049896, 232.0], [83.662003, 105.0], [85.399803, 105.0], [88.051804, 114.0], [91.479698, 108.0], [95.107803, 98.0], [96.191902, 107.0], [98.9189, 127.0], [101.636902, 102.0], [112.985703, 197.0], [113.513397, 108.0], [118.3853, 101.0], [119.775497, 102.0], [121.029602, 122.0], [125.024498, 130.0], [129.913803, 114.0], [152.995895, 127.0], [160.976105, 104.0], [169.376999, 101.0], [181.014404, 112.0], [205.086807, 599.0], [206.090805, 216.0], [241.012207, 145.0], [247.199295, 107.0], [300.998901, 119.0], [311.129303, 150.0], [311.812897, 119.0], [312.443604, 115.0], [313.672913, 133.0], [316.400085, 109.0], [327.123688, 999.0], [328.126892, 183.0], [340.878296, 152.0], [422.310913, 125.0], [554.171814, 128.0], [643.275024, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 312.0116 Da; putative annotation: N/A; putative formula: C12H8O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:10228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328008", "EXTRACTSCAN": "6469", "SCANS": "6469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-3639100000-0e74e48522e6043d47cd"}, "peaks": [[53.9132, 150.0], [61.545399, 118.0], [67.275497, 142.0], [75.791901, 140.0], [83.049896, 189.0], [93.352501, 152.0], [101.0495, 141.0], [103.996002, 137.0], [120.229599, 146.0], [121.029602, 250.0], [127.558502, 136.0], [130.497101, 149.0], [153.621201, 146.0], [166.977295, 154.0], [171.600693, 145.0], [183.142303, 147.0], [205.086899, 477.0], [246.949799, 177.0], [294.68689, 173.0], [300.027802, 637.0], [301.035309, 373.0], [327.124115, 999.0], [403.30719, 177.0], [465.891815, 188.0], [550.748779, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 308.0878 Da; putative annotation: N/A; putative formula: C12H16N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:10695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328009", "EXTRACTSCAN": "6470", "SCANS": "6470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-4948000000-01e027ae637f173b6ffd"}, "peaks": [[50.313, 114.0], [51.427898, 97.0], [59.013, 166.0], [59.466099, 98.0], [63.313099, 100.0], [65.634903, 100.0], [83.049698, 229.0], [83.538696, 104.0], [85.439201, 103.0], [95.813202, 105.0], [103.1325, 108.0], [112.985802, 211.0], [114.0774, 125.0], [119.050102, 102.0], [121.029503, 211.0], [124.470497, 99.0], [135.044907, 266.0], [145.0867, 136.0], [148.037094, 154.0], [160.385605, 133.0], [161.024399, 186.0], [163.039902, 131.0], [169.014297, 166.0], [170.429901, 117.0], [185.529297, 120.0], [203.071106, 590.0], [205.087097, 480.0], [300.027191, 217.0], [309.113098, 735.0], [327.124786, 999.0], [328.126801, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180503-03_C28H37NO8_Pentanedioic acid, 2-[(2R,2'R,6'R,8a'S)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxospiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalen]-7(3H)-yl]-, (2S)- (delta mass: 407.2569 Da; putative annotation: N/A; putative formula: C25H33N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "921.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G8_RG8_01_8506:scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328010", "EXTRACTSCAN": "6471", "SCANS": "6471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0110690000-54a5ce51ea6eeed9de7d"}, "peaks": [[84.050003, 11.0], [134.025299, 13.0], [136.989197, 12.0], [152.033401, 11.0], [158.058807, 10.0], [164.029099, 17.0], [176.036606, 21.0], [177.041901, 15.0], [189.039902, 27.0], [190.045105, 21.0], [216.0616, 15.0], [217.073303, 26.0], [218.939194, 15.0], [219.086197, 13.0], [223.059998, 19.0], [230.0867, 11.0], [245.068695, 20.0], [249.065506, 18.0], [255.981796, 13.0], [264.047089, 10.0], [295.071991, 18.0], [353.029205, 12.0], [384.218506, 111.0], [408.242188, 20.0], [410.234009, 39.0], [415.009491, 11.0], [419.104797, 14.0], [426.261597, 50.0], [452.245911, 207.0], [453.248596, 16.0], [469.248413, 16.0], [470.253998, 395.0], [471.248413, 22.0], [496.224609, 13.0], [514.244873, 999.0], [515.246216, 183.0], [516.243713, 11.0], [522.48468, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 180.079 Da; putative annotation: N/A; putative formula: C10H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin:scan:1870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328011", "EXTRACTSCAN": "6472", "SCANS": "6472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0901000000-d257531b17c04a66c86f"}, "peaks": [[59.012798, 169.0], [73.028297, 13.0], [98.807899, 11.0], [107.0634, 13.0], [109.028702, 84.0], [109.064903, 47.0], [119.0494, 47.0], [121.028297, 61.0], [122.036201, 15.0], [135.044205, 50.0], [137.059998, 504.0], [149.060196, 18.0], [150.031204, 25.0], [151.039093, 34.0], [162.838699, 19.0], [165.055405, 27.0], [176.046402, 13.0], [181.050095, 999.0], [182.021301, 22.0], [195.065598, 31.0], [201.478394, 13.0], [205.123306, 13.0], [220.334, 30.0], [220.358597, 31.0], [235.948395, 13.0], [286.083801, 14.0], [301.108398, 61.0], [303.161804, 19.0], [314.044708, 20.0], [315.125, 15.0], [329.066895, 28.0], [361.123901, 34.0], [361.166992, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 260.0474 Da; putative annotation: N/A; putative formula: C17H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328012", "EXTRACTSCAN": "6473", "SCANS": "6473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3920100000-f25c5f8dfeb4112b4249"}, "peaks": [[59.012299, 85.0], [59.012699, 83.0], [75.007004, 98.0], [75.007599, 106.0], [75.008202, 71.0], [85.026398, 92.0], [85.0271, 183.0], [85.027901, 276.0], [85.028603, 263.0], [85.029297, 166.0], [85.030098, 76.0], [95.012199, 90.0], [95.0131, 85.0], [96.958298, 67.0], [96.959198, 67.0], [99.006104, 85.0], [99.007004, 133.0], [99.007896, 135.0], [99.008904, 87.0], [103.001801, 92.0], [103.0028, 94.0], [113.019402, 108.0], [113.020599, 364.0], [113.021698, 689.0], [113.022797, 999.0], [113.024002, 897.0], [113.025101, 554.0], [113.026299, 237.0], [113.027397, 67.0], [117.017799, 87.0], [117.018997, 75.0], [129.017899, 69.0], [175.019897, 125.0], [175.022095, 208.0], [175.0242, 250.0], [175.026398, 182.0], [175.028595, 102.0], [195.114105, 69.0], [237.124405, 66.0], [259.098114, 78.0], [259.10199, 177.0], [259.105988, 284.0], [259.109894, 310.0], [259.113892, 211.0], [259.117889, 109.0], [435.121307, 69.0], [435.129913, 128.0], [435.138489, 182.0], [435.147095, 158.0], [435.155701, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9,10-Dihydroxy-12Z-octadecenoic acid (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328013", "EXTRACTSCAN": "6474", "SCANS": "6474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0159000000-a4a3f84c64beedc044bd"}, "peaks": [[125.098, 29.0], [127.113197, 55.0], [165.090897, 28.0], [171.101501, 63.0], [199.0961, 27.0], [201.111893, 486.0], [254.986694, 81.0], [274.992615, 10.0], [277.218292, 45.0], [278.988586, 11.0], [295.228485, 39.0], [313.238892, 999.0], [359.279785, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propofol .beta.-D-glucuronide (delta mass: 372.1941 Da; putative annotation: N/A; putative formula: C15H28N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC52:scan:623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328014", "EXTRACTSCAN": "6475", "SCANS": "6475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3709000000-a9773af13a222b459c0d"}, "peaks": [[58.342701, 11.0], [59.012299, 46.0], [61.803902, 13.0], [63.813, 12.0], [71.012199, 32.0], [75.007202, 15.0], [85.027901, 101.0], [87.007004, 18.0], [91.903603, 31.0], [91.908501, 19.0], [95.012497, 22.0], [99.007103, 57.0], [101.6119, 14.0], [102.712402, 12.0], [103.002602, 25.0], [113.023102, 286.0], [117.017998, 24.0], [117.671997, 17.0], [129.018707, 15.0], [175.024399, 83.0], [177.127594, 429.0], [204.297394, 17.0], [204.315796, 15.0], [217.983994, 13.0], [230.7388, 17.0], [353.161194, 999.0], [354.164886, 80.0], [370.179291, 25.0], [534.008423, 14.0], [560.943298, 17.0], [687.60199, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propofol .beta.-D-glucuronide (delta mass: 374.2098 Da; putative annotation: N/A; putative formula: C15H30N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC8:scan:621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328015", "EXTRACTSCAN": "6476", "SCANS": "6476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3709000000-12bbff51743cb086dd41"}, "peaks": [[59.012199, 56.0], [71.0121, 46.0], [75.007004, 44.0], [85.027802, 116.0], [87.007202, 29.0], [91.907402, 55.0], [95.012001, 25.0], [99.007103, 68.0], [103.002098, 17.0], [113.022903, 342.0], [117.017899, 39.0], [129.0177, 11.0], [175.023804, 93.0], [177.111893, 15.0], [177.127396, 428.0], [178.131104, 35.0], [353.127014, 12.0], [353.160797, 999.0], [354.16391, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringaresinol (delta mass: 208.0587 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B2:scan:960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328016", "EXTRACTSCAN": "6477", "SCANS": "6477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0900500000-94c42ca77b2d216730d3"}, "peaks": [[61.352699, 11.0], [71.013496, 14.0], [84.535599, 10.0], [113.024399, 13.0], [159.045807, 12.0], [166.026993, 186.0], [167.034302, 16.0], [181.050705, 999.0], [190.0634, 12.0], [194.372498, 11.0], [205.085907, 27.0], [206.330704, 11.0], [218.653107, 11.0], [225.075104, 11.0], [298.206604, 13.0], [359.878113, 12.0], [387.108093, 31.0], [402.132812, 51.0], [417.155609, 753.0], [474.209503, 13.0], [487.366486, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranoside, phenylmethyl O-D-apio-.beta.-D-furanosyl-(1->2)-O-[.beta.-D-glucopyranosyl-(1->6)]- (delta mass: 45.9921 Da; putative annotation: N/A; putative formula: C3H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G3_GG3_01_8339:scan:238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328017", "EXTRACTSCAN": "6478", "SCANS": "6478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0420970000-bb0855f292c8f70f69b4"}, "peaks": [[83.012497, 22.0], [84.027603, 14.0], [85.030701, 17.0], [87.010902, 17.0], [97.024902, 13.0], [99.008202, 28.0], [99.294701, 13.0], [101.0224, 48.0], [107.010498, 18.0], [112.021103, 29.0], [113.0243, 105.0], [117.304001, 51.0], [119.035797, 33.0], [137.021194, 13.0], [142.203995, 12.0], [143.034302, 65.0], [159.029205, 17.0], [161.045807, 150.0], [162.051102, 12.0], [179.058197, 23.0], [203.074493, 44.0], [216.314804, 10.0], [230.244293, 10.0], [233.082901, 14.0], [251.099792, 20.0], [269.105011, 261.0], [276.993286, 11.0], [287.470001, 21.0], [335.107513, 13.0], [386.649109, 11.0], [401.144287, 921.0], [402.153198, 13.0], [431.155487, 288.0], [443.157196, 12.0], [471.180298, 14.0], [563.2005, 999.0], [563.590576, 19.0], [567.317688, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 404.203 Da; putative annotation: N/A; putative formula: C24H36O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:11874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328018", "EXTRACTSCAN": "6479", "SCANS": "6479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3459000000-53d98652ecf310d53b37"}, "peaks": [[57.033501, 21.0], [59.2673, 24.0], [61.619801, 24.0], [65.5728, 20.0], [83.049797, 247.0], [83.420403, 22.0], [86.405998, 23.0], [87.567902, 26.0], [91.912697, 40.0], [95.8433, 28.0], [109.029297, 55.0], [112.985497, 39.0], [121.029404, 309.0], [131.632797, 24.0], [133.7043, 24.0], [147.044998, 90.0], [171.367493, 26.0], [176.835907, 24.0], [179.071304, 70.0], [185.085403, 27.0], [205.086899, 672.0], [206.090302, 72.0], [210.805298, 29.0], [327.123688, 999.0], [328.127106, 241.0], [491.317413, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 62.0367 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_34RM_BESC-351-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run874:scan:1732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328019", "EXTRACTSCAN": "6480", "SCANS": "6480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0500900000-c9fb63976238fbeb4921"}, "peaks": [[71.013702, 11.0], [83.050201, 67.0], [101.024498, 19.0], [109.029602, 29.0], [111.045197, 152.0], [113.024498, 18.0], [121.029602, 12.0], [123.045197, 245.0], [137.024506, 87.0], [155.035004, 224.0], [161.024506, 92.0], [161.045593, 96.0], [162.027893, 34.0], [163.029694, 19.0], [163.061295, 13.0], [173.045593, 42.0], [179.035095, 10.0], [202.078796, 86.0], [202.095993, 13.0], [273.097992, 16.0], [285.098114, 59.0], [307.103699, 21.0], [317.088013, 57.0], [323.077209, 13.0], [341.0672, 11.0], [423.129791, 999.0], [439.161102, 39.0], [440.16449, 26.0], [441.167389, 496.0], [451.103607, 23.0], [469.13559, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 789.6525 Da; putative annotation: N/A; putative formula: C54H83N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "968.709000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_E_1_NEG_C18:scan:13494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328020", "EXTRACTSCAN": "6481", "SCANS": "6481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9600000000-f105940344a03b51c88a"}, "peaks": [[59.013599, 999.0], [62.418201, 238.0], [71.013603, 669.0], [89.0243, 767.0], [89.2621, 287.0], [101.0243, 377.0], [113.0242, 503.0], [149.341507, 638.0], [161.045197, 383.0], [178.269394, 306.0], [358.443787, 295.0], [518.211975, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 653.5276 Da; putative annotation: N/A; putative formula: C44H67N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "832.584000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_B_3_NEG_C18:scan:12782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328021", "EXTRACTSCAN": "6482", "SCANS": "6482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9610000000-d7c92abdbed9d064ce3b"}, "peaks": [[59.013599, 999.0], [71.013702, 434.0], [78.958801, 210.0], [89.024101, 797.0], [101.024101, 578.0], [106.551903, 172.0], [113.024498, 213.0], [119.035004, 195.0], [119.617599, 161.0], [178.287003, 347.0], [179.056305, 218.0], [230.890701, 197.0], [281.246796, 215.0], [393.696411, 190.0], [645.059326, 172.0], [772.489807, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 18.0092 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:5_1_clavu_M_SAMPLE_OE_5-Media_7_A5_Neg:scan:1797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328022", "EXTRACTSCAN": "6483", "SCANS": "6483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007o-9400000000-d460c57f69d3b7247319"}, "peaks": [[71.012497, 33.0], [72.9916, 945.0], [80.289703, 28.0], [81.044502, 76.0], [82.028297, 550.0], [82.0326, 35.0], [83.023697, 66.0], [84.007698, 169.0], [91.028603, 999.0], [95.023903, 58.0], [96.007797, 65.0], [98.023399, 291.0], [99.007698, 62.0], [99.018997, 33.0], [108.007797, 46.0], [109.039398, 88.0], [110.023499, 101.0], [110.035004, 52.0], [111.019096, 80.0], [111.027298, 80.0], [111.056198, 27.0], [112.002602, 187.0], [123.054604, 30.0], [125.024597, 25.0], [125.034599, 85.0], [126.018402, 335.0], [126.028503, 54.0], [135.0186, 446.0], [153.029999, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 674.3522 Da; putative annotation: N/A; putative formula: C47H42N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B1_183:scan:1772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328023", "EXTRACTSCAN": "6484", "SCANS": "6484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9520010010-1eb0ff86f64bdfbb787c"}, "peaks": [[54.477798, 171.0], [55.5191, 153.0], [58.5956, 152.0], [59.012901, 999.0], [59.344002, 153.0], [67.441002, 206.0], [71.0131, 686.0], [88.2742, 187.0], [89.024002, 819.0], [101.0242, 720.0], [102.033401, 188.0], [113.024399, 312.0], [119.034897, 416.0], [148.396606, 183.0], [179.056305, 408.0], [207.435806, 189.0], [221.066895, 402.0], [224.718704, 262.0], [337.063904, 202.0], [512.958313, 214.0], [571.767883, 262.0], [833.395813, 521.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 26.0725 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_100_2-neg:scan:1726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328024", "EXTRACTSCAN": "6485", "SCANS": "6485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-e4d511b65d1c56514207"}, "peaks": [[71.127197, 17.0], [97.112396, 17.0], [98.119499, 53.0], [113.080704, 11.0], [118.856697, 26.0], [125.002296, 19.0], [129.039795, 282.0], [129.957199, 19.0], [139.172195, 37.0], [143.090698, 21.0], [147.013504, 13.0], [148.065201, 101.0], [149.099304, 17.0], [151.074493, 14.0], [154.096893, 71.0], [155.962494, 28.0], [160.007996, 10.0], [164.921799, 13.0], [166.375595, 70.0], [167.047699, 999.0], [168.013901, 20.0], [180.337799, 11.0], [181.076797, 14.0], [183.154007, 52.0], [184.050598, 25.0], [188.9888, 17.0], [193.120697, 39.0], [196.003998, 18.0], [211.102005, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neochlorogenic acid (delta mass: 162.0398 Da; putative annotation: N/A; putative formula: C4H10N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_GG11_01_8446:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328025", "EXTRACTSCAN": "6486", "SCANS": "6486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug3-0903000000-0206b35dc28e0d6ad242"}, "peaks": [[135.045807, 526.0], [164.891205, 42.0], [173.043304, 142.0], [179.032501, 672.0], [191.054901, 938.0], [242.937302, 87.0], [243.310303, 48.0], [353.090088, 999.0], [447.089905, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE40 (delta mass: 35.906 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "145.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_96NEG:scan:2181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328026", "EXTRACTSCAN": "6487", "SCANS": "6487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-9700000000-6d162d47b351946a69b6"}, "peaks": [[52.894001, 341.0], [53.6012, 397.0], [60.795799, 451.0], [75.942703, 353.0], [98.0028, 434.0], [99.9263, 520.0], [101.934196, 999.0], [110.020798, 367.0], [118.630997, 410.0], [141.822296, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Hydroxy-4-methylcoumarin (delta mass: 145.9305 Da; putative annotation: N/A; putative formula: C3H-2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_501:scan:5989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328027", "EXTRACTSCAN": "6488", "SCANS": "6488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pi-1900000000-1cf4cbef21f342c485a8"}, "peaks": [[60.4133, 56.0], [80.021698, 47.0], [86.135498, 61.0], [89.039497, 107.0], [95.050201, 75.0], [118.966103, 150.0], [119.050201, 425.0], [123.044899, 86.0], [126.3116, 63.0], [131.050095, 276.0], [133.029602, 456.0], [142.342697, 52.0], [147.045303, 293.0], [175.040298, 999.0], [214.927505, 59.0], [231.742203, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Theophylline - 40.0 eV (delta mass: 174.0665 Da; putative annotation: N/A; putative formula: C5H11N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328028", "EXTRACTSCAN": "6489", "SCANS": "6489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-6900000000-38d6fd4407dfa48f13f4"}, "peaks": [[57.034199, 63.0], [59.013699, 66.0], [64.452003, 66.0], [65.998398, 315.0], [71.014, 386.0], [72.993103, 321.0], [75.008904, 399.0], [79.017899, 164.0], [85.0298, 107.0], [92.733902, 71.0], [94.041496, 249.0], [109.823097, 64.0], [113.025398, 103.0], [119.263, 70.0], [122.036797, 515.0], [128.238602, 65.0], [135.008408, 88.0], [135.032303, 83.0], [141.828293, 65.0], [163.182999, 80.0], [164.035202, 662.0], [177.997803, 97.0], [179.058395, 999.0], [317.452393, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 180.0424 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:2838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328029", "EXTRACTSCAN": "6490", "SCANS": "6490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-90dce41b9815434b987f"}, "peaks": [[59.0131, 24.0], [59.0135, 39.0], [59.014, 41.0], [59.0144, 27.0], [71.013496, 31.0], [71.014, 31.0], [89.023102, 39.0], [89.023903, 60.0], [89.024696, 59.0], [89.025497, 38.0], [101.024101, 32.0], [101.025101, 30.0], [113.0243, 23.0], [119.033501, 28.0], [119.034698, 36.0], [119.035896, 28.0], [131.033707, 24.0], [131.035095, 30.0], [131.036499, 23.0], [157.862198, 24.0], [157.863998, 24.0], [161.016006, 32.0], [161.018005, 108.0], [161.019897, 364.0], [161.021805, 689.0], [161.023804, 999.0], [161.025696, 897.0], [161.027603, 552.0], [161.029602, 235.0], [161.031494, 65.0], [161.033493, 22.0], [162.024094, 23.0], [162.026001, 38.0], [162.028, 42.0], [162.029907, 29.0], [179.028198, 33.0], [179.030502, 98.0], [179.032806, 167.0], [179.035004, 208.0], [179.037292, 156.0], [179.039597, 89.0], [179.041794, 29.0], [203.034607, 26.0], [273.09491, 22.0], [273.099213, 24.0], [281.063904, 26.0], [281.06839, 27.0], [341.078613, 33.0], [341.084595, 44.0], [341.090515, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 208.0586 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328030", "EXTRACTSCAN": "6491", "SCANS": "6491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3920010000-2ce2973496d7db61f04d"}, "peaks": [[59.0135, 132.0], [59.013901, 136.0], [71.013496, 149.0], [71.014099, 141.0], [87.008301, 109.0], [89.022301, 136.0], [89.023102, 277.0], [89.023903, 426.0], [89.024696, 426.0], [89.025497, 276.0], [89.026299, 134.0], [101.022903, 168.0], [101.023903, 251.0], [101.024902, 238.0], [101.025803, 149.0], [113.0233, 112.0], [113.024399, 142.0], [113.025597, 109.0], [117.0177, 134.0], [117.018898, 198.0], [117.020103, 182.0], [117.021301, 113.0], [119.033699, 113.0], [119.034897, 139.0], [143.034805, 122.0], [161.043198, 135.0], [161.045105, 187.0], [161.047104, 158.0], [179.048904, 129.0], [179.051102, 411.0], [179.053406, 732.0], [179.055695, 999.0], [179.057999, 826.0], [179.060196, 494.0], [179.0625, 187.0], [207.044998, 113.0], [207.047897, 196.0], [207.050705, 259.0], [207.053497, 205.0], [207.056396, 121.0], [221.060394, 156.0], [221.063507, 267.0], [221.066605, 338.0], [221.069702, 257.0], [221.072906, 149.0], [503.143799, 170.0], [503.15451, 275.0], [503.165192, 302.0], [503.175903, 207.0], [503.186615, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propofol .beta.-D-glucuronide (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC51:scan:610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328031", "EXTRACTSCAN": "6492", "SCANS": "6492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-4908000000-01efe64d7e529c9cabe2"}, "peaks": [[59.012299, 90.0], [71.012299, 72.0], [72.991402, 13.0], [75.007202, 57.0], [85.027901, 169.0], [87.007103, 39.0], [89.022797, 27.0], [95.012398, 47.0], [99.007301, 86.0], [103.002197, 32.0], [113.023003, 381.0], [114.026299, 11.0], [115.002197, 26.0], [117.018097, 49.0], [129.018204, 25.0], [157.013397, 17.0], [175.024002, 106.0], [177.127594, 554.0], [178.131104, 33.0], [353.161194, 999.0], [354.165009, 99.0], [389.197113, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 39.9917 Da; putative annotation: N/A; putative formula: C2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_icMERS_12HRS_B_LIPID_034_NEG_24April17_Polaroid_HSST-T3-A923:scan:14459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328032", "EXTRACTSCAN": "6493", "SCANS": "6493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290000000-d82428bbcf121fb2a5c7"}, "peaks": [[87.135498, 113.0], [112.203796, 88.0], [125.040901, 147.0], [167.430099, 82.0], [183.088593, 64.0], [189.589706, 164.0], [208.992401, 193.0], [225.111694, 999.0], [229.095703, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 218.9851 Da; putative annotation: N/A; putative formula: C7HN5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328033", "EXTRACTSCAN": "6494", "SCANS": "6494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-9240000000-439bd57cf22601486cd8"}, "peaks": [[56.340199, 96.0], [57.033199, 95.0], [59.012402, 329.0], [71.012398, 307.0], [73.389198, 92.0], [75.007004, 107.0], [79.401398, 100.0], [85.028, 689.0], [87.0075, 153.0], [95.012497, 229.0], [99.007301, 139.0], [113.023102, 685.0], [217.976395, 999.0], [232.251801, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 238.2307 Da; putative annotation: N/A; putative formula: C16H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328034", "EXTRACTSCAN": "6495", "SCANS": "6495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9160000000-8807e9cfb2a0b1b57050"}, "peaks": [[78.959099, 999.0], [96.969597, 165.0], [152.995895, 239.0], [223.001404, 61.0], [241.011993, 202.0], [253.217194, 17.0], [255.233093, 315.0], [279.233002, 197.0], [281.249207, 13.0], [297.037415, 14.0], [391.22641, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 240.0632 Da; putative annotation: N/A; putative formula: C11H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328035", "EXTRACTSCAN": "6496", "SCANS": "6496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-4900000000-94bd00bcd340e7419f3e"}, "peaks": [[51.420799, 62.0], [55.500301, 49.0], [59.012402, 105.0], [67.017601, 141.0], [68.996696, 132.0], [69.033203, 67.0], [69.495796, 292.0], [77.331299, 46.0], [77.512802, 61.0], [78.957703, 85.0], [95.048897, 137.0], [96.778603, 128.0], [101.022598, 53.0], [103.084503, 48.0], [111.007103, 68.0], [117.262199, 56.0], [121.027802, 86.0], [122.035896, 187.0], [123.043602, 456.0], [127.038597, 87.0], [139.002197, 83.0], [151.038696, 999.0], [169.049194, 451.0], [175.470001, 46.0], [195.065201, 138.0], [268.601898, 62.0], [408.920288, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 164.0836 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328036", "EXTRACTSCAN": "6497", "SCANS": "6497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-03f4f52142688ed0bc55"}, "peaks": [[52.7822, 11.0], [85.818199, 11.0], [87.139198, 12.0], [91.798401, 24.0], [102.2724, 13.0], [111.292, 11.0], [119.534897, 12.0], [121.028702, 55.0], [133.028, 27.0], [134.035995, 17.0], [137.023407, 63.0], [151.075195, 13.0], [161.023102, 96.0], [193.049698, 999.0], [316.981903, 30.0], [336.987213, 13.0], [357.169098, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 705.6278 Da; putative annotation: N/A; putative formula: C44H83NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "884.684000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:Blank_NEG_1:scan:7503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328037", "EXTRACTSCAN": "6498", "SCANS": "6498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9522400010-ad784645efa991e1cba7"}, "peaks": [[52.091702, 175.0], [59.013901, 823.0], [70.111397, 160.0], [70.958397, 154.0], [71.013901, 552.0], [89.024597, 646.0], [100.933403, 174.0], [101.024498, 521.0], [113.024696, 300.0], [116.589699, 151.0], [119.035301, 256.0], [221.160095, 175.0], [253.216293, 175.0], [287.129211, 241.0], [365.37851, 559.0], [466.427307, 999.0], [476.113403, 208.0], [722.629517, 204.0], [884.688477, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00173 PE 32:1 (delta mass: 642.4342 Da; putative annotation: N/A; putative formula: C35H62O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1330.930000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_MINUS_NEG:scan:5560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328038", "EXTRACTSCAN": "6499", "SCANS": "6499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090002000-ad6f91d29cf35f59a6bf"}, "peaks": [[76.499298, 19.0], [78.958801, 19.0], [140.0112, 38.0], [152.996201, 17.0], [196.038193, 29.0], [241.216202, 11.0], [253.217194, 999.0], [254.220703, 85.0], [255.232803, 363.0], [256.236389, 30.0], [287.061798, 12.0], [434.269409, 11.0], [452.281586, 42.0], [640.41217, 12.0], [641.395691, 16.0], [688.491882, 387.0], [688.642883, 14.0], [689.496887, 35.0], [690.49408, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of IAN - 40.0 eV (delta mass: 25.9884 Da; putative annotation: N/A; putative formula: H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:3763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328039", "EXTRACTSCAN": "6500", "SCANS": "6500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-4900000000-85639b9b1bd390afa088"}, "peaks": [[55.670799, 17.0], [55.816002, 22.0], [56.406502, 16.0], [59.235699, 22.0], [61.139599, 19.0], [64.696503, 19.0], [75.150398, 21.0], [88.802498, 22.0], [92.918602, 36.0], [92.992401, 777.0], [122.0364, 29.0], [125.024399, 26.0], [125.059601, 179.0], [136.982498, 999.0], [137.059692, 352.0], [139.038696, 92.0], [139.886002, 21.0], [152.916199, 38.0], [166.696396, 23.0], [180.972, 130.0], [181.050095, 116.0], [181.086395, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ((2R,3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl .beta.-D-glucopyranoside (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run482:scan:1659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328040", "EXTRACTSCAN": "6501", "SCANS": "6501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1102090000-6b4cb6e36be4ec0b3990"}, "peaks": [[59.013302, 40.0], [71.013298, 42.0], [83.013397, 12.0], [85.028999, 16.0], [89.024002, 39.0], [95.049896, 11.0], [101.024399, 43.0], [113.0243, 22.0], [157.037796, 11.0], [157.050598, 90.0], [311.092712, 15.0], [326.118103, 13.0], [344.126404, 62.0], [359.108002, 14.0], [359.149414, 150.0], [419.170685, 11.0], [521.202515, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 201.1091 Da; putative annotation: N/A; putative formula: C10H20NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:4753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328041", "EXTRACTSCAN": "6502", "SCANS": "6502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2911000000-db9425c8682433cf1547"}, "peaks": [[52.8162, 16.0], [55.251499, 18.0], [63.641701, 19.0], [64.1968, 17.0], [71.014198, 81.0], [72.017403, 25.0], [72.993301, 48.0], [74.558601, 22.0], [75.009003, 28.0], [85.0299, 421.0], [86.033302, 146.0], [95.014397, 168.0], [96.017601, 80.0], [96.020699, 17.0], [99.0093, 97.0], [100.012604, 23.0], [103.004097, 51.0], [113.025101, 999.0], [114.028503, 449.0], [115.004402, 37.0], [117.019997, 29.0], [122.2892, 17.0], [129.020096, 27.0], [131.035797, 28.0], [132.039597, 19.0], [133.015106, 40.0], [137.0979, 101.0], [138.101395, 132.0], [155.108704, 170.0], [156.112106, 280.0], [156.852997, 19.0], [157.015594, 40.0], [158.018097, 23.0], [169.109207, 19.0], [175.026001, 274.0], [176.029495, 142.0], [187.135193, 314.0], [187.695908, 20.0], [192.572296, 20.0], [193.036499, 148.0], [194.0401, 70.0], [199.098999, 362.0], [200.102493, 639.0], [339.961304, 24.0], [376.135712, 315.0], [376.179688, 39.0], [376.237213, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 174.0292 Da; putative annotation: N/A; putative formula: C6H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328042", "EXTRACTSCAN": "6503", "SCANS": "6503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1960000000-85483dc4d708062e9a1a"}, "peaks": [[65.003197, 12.0], [81.0345, 149.0], [83.013802, 48.0], [93.0345, 77.0], [95.050201, 11.0], [107.013901, 21.0], [119.050301, 146.0], [123.045197, 465.0], [123.0504, 12.0], [125.024498, 103.0], [135.045197, 21.0], [149.024399, 12.0], [151.003693, 65.0], [167.035004, 506.0], [169.065903, 10.0], [171.102798, 10.0], [179.035004, 64.0], [189.055801, 43.0], [202.078796, 40.0], [253.144501, 25.0], [255.066498, 11.0], [273.076904, 999.0], [273.09259, 14.0], [273.103912, 13.0], [295.058685, 24.0], [341.196899, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run489:scan:2187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328043", "EXTRACTSCAN": "6504", "SCANS": "6504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0800090000-9404041de2b8ee9f8758"}, "peaks": [[83.050201, 56.0], [109.029602, 26.0], [111.045197, 61.0], [121.029602, 457.0], [123.045197, 68.0], [137.024506, 100.0], [155.035004, 110.0], [169.050705, 12.0], [187.061203, 123.0], [202.078796, 39.0], [405.118988, 71.0], [421.11441, 13.0], [437.145111, 10.0], [453.139893, 15.0], [527.155273, 999.0], [559.180725, 28.0], [573.160828, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 136.0159 Da; putative annotation: Massbank:PR100832 2,5-dihydroxy benzoic acid|2,5-DHBA|DHB|2,5-Dihydroxybenzoate|2,5-Dioxybenzoic acid|Gentisic acid|Gentisate|Hydroquinonecarboxylic acid|Gensigen|Gentinatre|Gentidol|Gentalpin|Gentasol|Gentisan|Gentiso; putative formula: C7H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1005:scan:1451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328044", "EXTRACTSCAN": "6505", "SCANS": "6505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1901300000-21350272e238fbf85405"}, "peaks": [[69.033997, 23.0], [71.013397, 21.0], [79.018303, 11.0], [81.033997, 23.0], [85.029198, 88.0], [93.0345, 87.0], [95.013702, 120.0], [97.029297, 18.0], [108.021698, 560.0], [109.029503, 339.0], [113.0242, 12.0], [121.029503, 24.0], [123.008598, 82.0], [123.044998, 54.0], [124.016998, 48.0], [125.024399, 91.0], [133.029099, 26.0], [135.008606, 16.0], [135.045303, 11.0], [137.024597, 70.0], [147.045395, 16.0], [149.996002, 81.0], [151.039703, 30.0], [152.011505, 452.0], [153.019394, 491.0], [161.024506, 68.0], [163.040207, 11.0], [168.006393, 100.0], [177.019394, 63.0], [189.019302, 157.0], [190.027603, 49.0], [191.0354, 42.0], [203.034805, 15.0], [216.006302, 29.0], [217.014404, 57.0], [219.029007, 15.0], [231.029404, 13.0], [297.061707, 27.0], [313.056305, 18.0], [315.07251, 57.0], [331.066895, 20.0], [341.066193, 250.0], [451.088593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 136.0523 Da; putative annotation: Terrein; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:5842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328045", "EXTRACTSCAN": "6506", "SCANS": "6506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4r-4900000000-25beb5982f3d730c121a"}, "peaks": [[51.812599, 49.0], [53.153099, 49.0], [53.627899, 66.0], [54.2318, 58.0], [57.088402, 54.0], [57.8815, 54.0], [58.063999, 55.0], [59.013, 461.0], [59.981201, 53.0], [61.151299, 60.0], [61.390999, 57.0], [68.202797, 51.0], [68.304497, 59.0], [71.0131, 306.0], [71.765999, 69.0], [76.3713, 60.0], [83.736603, 57.0], [85.028801, 85.0], [89.024002, 451.0], [97.029503, 67.0], [100.3349, 62.0], [101.024101, 301.0], [113.024399, 224.0], [119.035004, 191.0], [123.008598, 358.0], [123.045197, 181.0], [124.016403, 63.0], [125.024597, 194.0], [135.045105, 589.0], [151.003693, 143.0], [153.055695, 999.0], [154.059296, 113.0], [169.013901, 415.0], [174.393005, 68.0], [175.849792, 58.0], [199.409897, 70.0], [275.019806, 112.0], [300.99939, 102.0], [315.109009, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 208.0575 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328046", "EXTRACTSCAN": "6507", "SCANS": "6507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-c2dad1b31183884dcd9e"}, "peaks": [[59.012901, 161.0], [71.013, 190.0], [73.028801, 59.0], [75.008003, 153.0], [83.013298, 30.0], [85.0289, 89.0], [86.032303, 22.0], [87.008202, 32.0], [89.023804, 390.0], [95.013397, 20.0], [97.029198, 39.0], [101.024002, 333.0], [104.676598, 17.0], [105.019096, 172.0], [110.741302, 19.0], [113.0242, 209.0], [115.039902, 16.0], [119.034698, 121.0], [125.023903, 19.0], [129.019104, 45.0], [131.034805, 46.0], [132.037994, 17.0], [135.029694, 34.0], [143.034393, 76.0], [149.045303, 25.0], [151.006805, 24.0], [159.029602, 27.0], [161.045197, 156.0], [175.060806, 20.0], [179.055801, 290.0], [180.059402, 25.0], [191.046799, 26.0], [191.055801, 999.0], [191.064697, 18.0], [192.059204, 416.0], [193.060394, 381.0], [193.071503, 94.0], [194.063797, 249.0], [194.075104, 81.0], [195.032898, 23.0], [195.050598, 286.0], [195.065704, 39.0], [195.075607, 35.0], [197.021393, 16.0], [200.329803, 16.0], [209.066498, 115.0], [221.066605, 80.0], [273.468903, 17.0], [279.30899, 16.0], [305.795197, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 808.4097 Da; putative annotation: 3-Glu-28-Glu Medicagenic acid (NMR) - 49.7041eV; putative formula: C42H64O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328047", "EXTRACTSCAN": "6508", "SCANS": "6508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-4910000000-643c8e768dddf251d1f6"}, "peaks": [[69.033302, 17.0], [71.012703, 321.0], [73.028397, 246.0], [81.033501, 17.0], [83.012703, 77.0], [85.028297, 128.0], [87.007599, 97.0], [87.044098, 17.0], [89.0233, 235.0], [95.012703, 22.0], [97.028397, 112.0], [97.036903, 17.0], [99.007698, 52.0], [100.5905, 15.0], [101.0233, 999.0], [103.038803, 59.0], [109.064796, 73.0], [111.007599, 61.0], [113.0233, 246.0], [115.038902, 94.0], [119.033897, 145.0], [125.023003, 25.0], [126.608398, 15.0], [129.018005, 31.0], [131.034103, 136.0], [141.018097, 34.0], [143.033997, 152.0], [145.049698, 35.0], [151.060196, 52.0], [159.029297, 80.0], [161.044495, 303.0], [163.060303, 135.0], [179.054993, 107.0], [205.070908, 119.0], [221.066193, 189.0], [247.080902, 113.0], [257.798889, 16.0], [263.076385, 55.0], [275.36261, 15.0], [356.514709, 17.0], [371.207611, 17.0], [384.455505, 15.0], [408.162903, 22.0], [414.303589, 16.0], [465.127594, 19.0], [533.260986, 19.0], [609.32843, 24.0], [643.332703, 88.0], [645.345581, 28.0], [969.452393, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 254.1086 Da; putative annotation: N/A; putative formula: C14H15N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328048", "EXTRACTSCAN": "6509", "SCANS": "6509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6944100000-3f71a486458449f0c350"}, "peaks": [[50.848499, 57.0], [52.155899, 49.0], [55.437901, 53.0], [55.4772, 59.0], [56.044498, 62.0], [59.013401, 137.0], [61.786301, 50.0], [67.390701, 48.0], [67.683899, 49.0], [67.804604, 52.0], [71.014099, 113.0], [75.008698, 188.0], [81.284302, 53.0], [85.024803, 56.0], [85.029404, 249.0], [95.013603, 103.0], [99.008598, 65.0], [103.1754, 58.0], [105.0382, 326.0], [113.024399, 999.0], [117.019501, 86.0], [125.0242, 100.0], [129.020096, 64.0], [157.050598, 65.0], [165.055206, 61.0], [175.024994, 236.0], [193.035599, 162.0], [212.002304, 73.0], [234.080399, 229.0], [249.062698, 111.0], [253.0728, 279.0], [289.057495, 265.0], [293.463593, 66.0], [301.058197, 134.0], [303.071899, 337.0], [351.635498, 93.0], [361.151306, 397.0], [425.712402, 65.0], [429.096405, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 260.982 Da; putative annotation: N/A; putative formula: C6H7N5OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_HypertriglyceridemicPlasma:scan:3530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328049", "EXTRACTSCAN": "6510", "SCANS": "6510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-8930000000-da84febbfa4e6927beb4"}, "peaks": [[51.114201, 44.0], [59.013599, 133.0], [59.689098, 50.0], [67.443497, 46.0], [71.013603, 118.0], [75.008598, 97.0], [80.916496, 216.0], [85.029297, 407.0], [87.008499, 86.0], [95.013496, 120.0], [99.008598, 166.0], [103.004097, 55.0], [113.0243, 999.0], [117.019501, 71.0], [163.028, 169.0], [175.024002, 115.0], [178.051697, 161.0], [187.080399, 59.0], [228.156494, 55.0], [243.211105, 59.0], [259.975311, 607.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 246.0751 Da; putative annotation: N/A; putative formula: C11H10N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328050", "EXTRACTSCAN": "6511", "SCANS": "6511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mei-5920000000-f3d153950bfe60ebe552"}, "peaks": [[54.393501, 124.0], [59.012798, 999.0], [70.0252, 127.0], [71.012901, 682.0], [73.028503, 300.0], [75.446503, 132.0], [85.028702, 169.0], [86.491096, 139.0], [87.008003, 287.0], [89.023598, 721.0], [101.023201, 868.0], [113.023399, 766.0], [119.034203, 246.0], [125.024002, 191.0], [128.034393, 675.0], [131.0336, 539.0], [131.070694, 628.0], [142.335205, 145.0], [143.0336, 218.0], [149.044693, 282.0], [152.106201, 185.0], [161.044998, 247.0], [172.075607, 168.0], [179.056595, 290.0], [191.056, 435.0], [221.066406, 627.0], [238.296494, 133.0], [240.526703, 160.0], [263.075989, 281.0], [275.224213, 167.0], [288.118011, 147.0], [305.082611, 165.0], [587.190918, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 234.1099 Da; putative annotation: N/A; putative formula: C10H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:11127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328051", "EXTRACTSCAN": "6512", "SCANS": "6512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-8956000000-b279a0d7900da8379b04"}, "peaks": [[50.5308, 44.0], [51.309601, 43.0], [52.301998, 55.0], [55.743401, 45.0], [56.4949, 42.0], [56.77, 51.0], [59.0131, 156.0], [62.294601, 45.0], [69.565498, 46.0], [70.679199, 43.0], [71.013397, 184.0], [71.686897, 59.0], [72.908203, 48.0], [78.584602, 54.0], [83.048103, 57.0], [83.050003, 601.0], [89.0242, 212.0], [93.034401, 72.0], [101.0243, 103.0], [101.0606, 80.0], [109.029701, 124.0], [110.866402, 61.0], [112.985703, 176.0], [113.024498, 84.0], [118.918297, 60.0], [119.035004, 79.0], [121.029503, 618.0], [129.635696, 59.0], [129.833694, 55.0], [151.003601, 77.0], [169.014297, 179.0], [189.092102, 159.0], [192.803604, 64.0], [205.087006, 856.0], [206.090195, 130.0], [272.375, 48.0], [275.020691, 58.0], [284.845306, 59.0], [300.999115, 72.0], [301.036102, 109.0], [311.128998, 999.0], [312.133087, 232.0], [351.440308, 66.0], [430.365204, 61.0], [525.868713, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 412.2462 Da; putative annotation: N/A; putative formula: C22H36O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:12394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328052", "EXTRACTSCAN": "6513", "SCANS": "6513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6911000000-2703508b860b64a4af08"}, "peaks": [[56.123901, 94.0], [57.842602, 94.0], [59.0131, 190.0], [61.7864, 87.0], [61.8657, 84.0], [62.0658, 84.0], [67.245003, 81.0], [67.906502, 82.0], [67.946503, 102.0], [68.388397, 102.0], [71.013199, 179.0], [74.146301, 100.0], [77.238197, 112.0], [79.872002, 92.0], [79.992599, 104.0], [84.104797, 93.0], [89.024101, 374.0], [91.914597, 212.0], [101.0243, 231.0], [107.459702, 102.0], [112.985603, 133.0], [113.024399, 182.0], [114.204597, 111.0], [125.0243, 396.0], [131.034897, 398.0], [146.734406, 108.0], [161.045502, 184.0], [169.014099, 999.0], [170.0177, 170.0], [191.056396, 121.0], [193.9189, 135.0], [235.004501, 122.0], [243.081207, 113.0], [293.787689, 131.0], [300.996887, 127.0], [387.790985, 121.0], [396.184692, 117.0], [482.6922, 130.0], [544.398071, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 290.1362 Da; putative annotation: N/A; putative formula: C13H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:7981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328053", "EXTRACTSCAN": "6514", "SCANS": "6514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-8921000000-e68431826ca1c937a41f"}, "peaks": [[52.9594, 83.0], [59.0131, 384.0], [59.395699, 88.0], [63.8727, 90.0], [65.349602, 94.0], [69.281998, 84.0], [71.013298, 431.0], [72.040398, 89.0], [72.247101, 100.0], [73.0289, 158.0], [81.253197, 85.0], [83.408699, 95.0], [85.029099, 241.0], [89.024101, 865.0], [91.9142, 134.0], [92.354599, 92.0], [93.9524, 118.0], [98.511902, 98.0], [101.0243, 551.0], [101.252602, 98.0], [108.270699, 101.0], [113.024399, 345.0], [123.510902, 105.0], [125.0243, 95.0], [131.034897, 893.0], [142.689697, 88.0], [161.045395, 376.0], [163.039993, 123.0], [166.570999, 100.0], [169.014008, 286.0], [191.056396, 352.0], [261.134003, 999.0], [262.138214, 157.0], [328.598297, 118.0], [336.014008, 177.0], [369.111115, 109.0], [393.176086, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 94.0557 Da; putative annotation: N/A; putative formula: C5H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:3558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328054", "EXTRACTSCAN": "6515", "SCANS": "6515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fs-9347000000-24e50db83cd7631ddc23"}, "peaks": [[78.958603, 587.0], [96.969398, 556.0], [110.0242, 39.0], [111.020599, 206.0], [138.977798, 79.0], [150.979599, 79.0], [192.987305, 85.0], [211.001801, 279.0], [280.019714, 255.0], [323.031403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 263.8168 Da; putative annotation: N/A; putative formula: C2H2OP2S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.873000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_H6:scan:64", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328055", "EXTRACTSCAN": "6516", "SCANS": "6516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8901000000-afe3a60bfbf88cec7956"}, "peaks": [[58.122002, 125.0], [59.0131, 484.0], [60.639099, 129.0], [64.007004, 138.0], [70.299797, 134.0], [71.013298, 575.0], [80.813797, 153.0], [89.024002, 999.0], [101.0242, 499.0], [113.024498, 436.0], [114.4142, 135.0], [119.034897, 199.0], [127.272202, 149.0], [129.812393, 144.0], [169.580093, 155.0], [179.055496, 415.0], [186.425995, 173.0], [195.006104, 281.0], [198.223907, 152.0], [221.069, 171.0], [378.378998, 173.0], [383.120697, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxypinoresinol 4'-O-.beta.-D-glucopyranoside (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328056", "EXTRACTSCAN": "6517", "SCANS": "6517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0219010000-c16c676e1a7a6c3eba9c"}, "peaks": [[59.013199, 46.0], [151.039993, 19.0], [163.0401, 176.0], [165.055496, 20.0], [177.056, 26.0], [179.071304, 31.0], [181.050705, 47.0], [192.043396, 11.0], [193.0504, 83.0], [207.066498, 22.0], [211.061096, 87.0], [269.082092, 40.0], [270.089386, 10.0], [283.096588, 22.0], [284.104492, 25.0], [298.083405, 12.0], [310.084686, 11.0], [313.107697, 58.0], [328.095398, 25.0], [343.118286, 293.0], [373.129089, 999.0], [535.181519, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 154.0275 Da; putative annotation: N/A; putative formula: C8H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328057", "EXTRACTSCAN": "6518", "SCANS": "6518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05cl-7942000000-eff63b857b25c91cb76d"}, "peaks": [[50.548199, 196.0], [59.012798, 663.0], [61.987598, 180.0], [71.012901, 548.0], [77.528999, 174.0], [88.703102, 186.0], [89.0233, 681.0], [101.023102, 316.0], [113.0242, 448.0], [113.034103, 175.0], [117.247803, 173.0], [125.023399, 210.0], [128.034302, 655.0], [140.274094, 163.0], [141.065903, 245.0], [161.045395, 270.0], [185.055405, 289.0], [198.5224, 166.0], [229.098404, 412.0], [241.118195, 626.0], [245.128296, 189.0], [289.118988, 389.0], [333.110291, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 346.1627 Da; putative annotation: N/A; putative formula: C16H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:10726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328058", "EXTRACTSCAN": "6519", "SCANS": "6519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3926000000-270e3294cacd1b6aa116"}, "peaks": [[59.013, 105.0], [64.034698, 77.0], [65.8433, 83.0], [71.013199, 122.0], [76.4394, 69.0], [83.049599, 203.0], [89.023903, 113.0], [110.253304, 78.0], [112.985397, 577.0], [116.509903, 95.0], [121.029198, 231.0], [125.024101, 111.0], [125.442802, 93.0], [128.009201, 83.0], [129.808304, 95.0], [135.045105, 94.0], [136.3367, 86.0], [147.0448, 89.0], [165.771698, 72.0], [169.014297, 172.0], [179.071701, 120.0], [205.086807, 644.0], [327.123596, 999.0], [328.127502, 265.0], [385.470398, 89.0], [393.972412, 107.0], [487.294708, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 726.3268 Da; putative annotation: N/A; putative formula: C41H58O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C6_RC6_01_8480:scan:345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328059", "EXTRACTSCAN": "6520", "SCANS": "6520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0020290000-b35abd5534da8d97f7d9"}, "peaks": [[89.024696, 10.0], [101.024803, 11.0], [299.166412, 292.0], [300.168488, 15.0], [461.219299, 257.0], [462.223297, 27.0], [593.261414, 999.0], [594.265381, 175.0], [595.265503, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Altamisic acid (delta mass: 921.0326 Da; putative annotation: N/A; putative formula: C51H27N3O3S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1200.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8495:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328060", "EXTRACTSCAN": "6521", "SCANS": "6521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290000000-e0dd6956bb9bbd024caf"}, "peaks": [[99.047897, 21.0], [119.088402, 12.0], [121.064796, 28.0], [123.078499, 23.0], [131.088196, 18.0], [149.098495, 26.0], [170.985306, 21.0], [171.131897, 26.0], [173.133301, 85.0], [174.134094, 20.0], [189.128006, 22.0], [191.099197, 24.0], [191.149506, 116.0], [192.149704, 21.0], [192.989502, 32.0], [205.086197, 15.0], [208.110397, 21.0], [212.996704, 49.0], [217.121506, 118.0], [235.137695, 46.0], [237.109207, 37.0], [237.151001, 13.0], [238.120407, 16.0], [261.118988, 19.0], [277.019897, 22.0], [279.12381, 999.0], [280.121185, 83.0], [338.084991, 14.0], [346.065704, 11.0], [362.206299, 22.0], [401.1521, 14.0], [519.179382, 15.0], [598.17688, 10.0], [966.143188, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:3873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328061", "EXTRACTSCAN": "6522", "SCANS": "6522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901000000-c1e2514bf50ac1087ece"}, "peaks": [[57.033901, 86.0], [59.013199, 107.0], [71.013397, 46.0], [85.028702, 10.0], [89.024101, 132.0], [99.045097, 218.0], [101.024399, 81.0], [113.0243, 34.0], [119.034798, 22.0], [125.024399, 19.0], [131.0354, 17.0], [143.034805, 24.0], [149.045807, 40.0], [161.045593, 999.0], [179.056107, 306.0], [233.0672, 29.0], [323.0979, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 676.1127 Da; putative annotation: N/A; putative formula: C25H28N10O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328062", "EXTRACTSCAN": "6523", "SCANS": "6523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6209100000-816bfb661249785015c3"}, "peaks": [[54.8311, 17.0], [56.322399, 16.0], [58.0061, 25.0], [59.013901, 329.0], [71.014, 257.0], [72.116898, 16.0], [72.993202, 43.0], [85.029602, 43.0], [87.009102, 17.0], [89.024498, 153.0], [101.024597, 100.0], [106.507896, 15.0], [113.024696, 56.0], [117.335999, 15.0], [119.035103, 43.0], [125.831596, 15.0], [141.018204, 21.0], [179.050507, 88.0], [183.019608, 23.0], [191.449799, 20.0], [206.613602, 20.0], [267.334686, 17.0], [326.635315, 18.0], [341.015015, 39.0], [341.062408, 999.0], [363.040497, 255.0], [407.027008, 86.0], [423.054199, 64.0], [434.087097, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 146.0368 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run945:scan:1412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328063", "EXTRACTSCAN": "6524", "SCANS": "6524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-8e1474300e070b3476a5"}, "peaks": [[59.013699, 321.0], [71.013702, 159.0], [85.029404, 62.0], [87.008698, 14.0], [89.0243, 449.0], [95.013802, 18.0], [101.024399, 203.0], [111.008797, 11.0], [113.024498, 163.0], [119.035004, 286.0], [119.050301, 11.0], [121.029602, 16.0], [129.019394, 42.0], [131.035004, 33.0], [143.035004, 63.0], [145.029602, 37.0], [146.032898, 15.0], [147.045197, 999.0], [149.045502, 30.0], [161.045593, 80.0], [163.0401, 16.0], [164.043594, 10.0], [165.055893, 15.0], [173.503693, 12.0], [179.056198, 276.0], [202.078796, 165.0], [202.101303, 18.0], [205.0354, 19.0], [267.030914, 32.0], [267.077301, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Arachidonoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine (delta mass: 739.5149 Da; putative annotation: N/A; putative formula: C44H65N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1478.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S07:scan:3526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328064", "EXTRACTSCAN": "6525", "SCANS": "6525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0034000900-cef61c954811341e952e"}, "peaks": [[140.011795, 40.0], [184.622604, 11.0], [196.037903, 27.0], [205.196503, 12.0], [255.233093, 382.0], [256.236908, 25.0], [259.2435, 50.0], [300.967712, 28.0], [303.23349, 550.0], [304.236908, 34.0], [452.279388, 40.0], [738.508606, 999.0], [739.51178, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 252.2094 Da; putative annotation: N/A; putative formula: C16H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:8850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328065", "EXTRACTSCAN": "6526", "SCANS": "6526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7240900000-f9e04e9e78b61f6d703c"}, "peaks": [[58.006001, 17.0], [59.013901, 258.0], [60.143902, 12.0], [61.988201, 32.0], [70.565201, 36.0], [71.013802, 138.0], [73.029297, 19.0], [76.454498, 13.0], [78.958801, 31.0], [83.013702, 20.0], [84.0214, 16.0], [85.029297, 42.0], [85.118599, 15.0], [89.0243, 138.0], [94.7855, 13.0], [101.0242, 92.0], [111.456596, 14.0], [113.0243, 65.0], [119.034798, 40.0], [139.130493, 16.0], [152.995697, 48.0], [223.206894, 57.0], [224.210007, 23.0], [251.202194, 40.0], [269.212189, 339.0], [270.216095, 56.0], [317.924103, 20.0], [322.485992, 17.0], [347.246002, 33.0], [431.265198, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 208.0574 Da; putative annotation: N/A; putative formula: C11H14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:8967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328066", "EXTRACTSCAN": "6527", "SCANS": "6527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3659000000-314eda4af5e40dd87a56"}, "peaks": [[56.762402, 65.0], [57.974998, 97.0], [59.013199, 62.0], [79.787399, 73.0], [83.049797, 442.0], [85.768501, 82.0], [91.914497, 85.0], [105.393204, 79.0], [111.008797, 73.0], [111.058601, 69.0], [112.429199, 75.0], [113.3713, 73.0], [114.999199, 70.0], [121.029404, 410.0], [130.613403, 65.0], [144.525101, 70.0], [149.797501, 73.0], [161.290207, 76.0], [179.071396, 248.0], [189.091797, 183.0], [190.970398, 95.0], [205.086807, 833.0], [206.0905, 113.0], [216.333603, 76.0], [237.022507, 83.0], [263.2677, 86.0], [270.023499, 81.0], [278.809601, 85.0], [311.128601, 231.0], [324.100494, 217.0], [327.123505, 999.0], [328.127289, 209.0], [333.110291, 180.0], [339.123413, 362.0], [488.636902, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 157.0983 Da; putative annotation: N/A; putative formula: C5H11N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328067", "EXTRACTSCAN": "6528", "SCANS": "6528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2940000000-c49f1c6ebe1dd8286124"}, "peaks": [[41.9921, 17.0], [45.991901, 17.0], [59.0093, 33.0], [61.9846, 205.0], [81.0308, 33.0], [89.037804, 33.0], [91.046097, 33.0], [95.016296, 33.0], [97.0131, 17.0], [104.044998, 50.0], [114.031898, 17.0], [123.047501, 33.0], [131.033295, 83.0], [132.047195, 50.0], [133.027695, 33.0], [135.040405, 33.0], [142.025406, 33.0], [146.963303, 50.0], [158.025406, 33.0], [159.033997, 116.0], [160.036896, 999.0], [161.000198, 17.0], [162.057693, 17.0], [163.077301, 17.0], [169.031693, 17.0], [174.056793, 17.0], [175.033401, 17.0], [177.021103, 17.0], [178.045395, 17.0], [181.041504, 17.0], [183.097107, 17.0], [188.009399, 17.0], [191.070404, 17.0], [192.072205, 17.0], [193.021896, 17.0], [195.077499, 17.0], [199.088593, 17.0], [201.028702, 17.0], [203.104401, 50.0], [217.132706, 50.0], [225.001801, 33.0], [227.108505, 33.0], [243.137299, 33.0], [245.126801, 50.0], [255.106094, 33.0], [255.231796, 148.0], [257.101013, 33.0], [274.033203, 33.0], [287.128387, 337.0], [317.137085, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 106.0417 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_100LM_GW-9591-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run172:scan:1337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328068", "EXTRACTSCAN": "6529", "SCANS": "6529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-4910000000-efe55406d95f216c8100"}, "peaks": [[59.013699, 174.0], [71.013802, 290.0], [85.029404, 36.0], [87.008698, 24.0], [89.0243, 755.0], [89.027702, 18.0], [89.029297, 19.0], [95.013802, 23.0], [101.024399, 296.0], [113.024498, 272.0], [119.035004, 399.0], [121.029602, 21.0], [123.045197, 107.0], [125.024399, 12.0], [131.035004, 65.0], [143.035004, 126.0], [149.045593, 60.0], [153.019394, 11.0], [161.045593, 201.0], [165.055801, 11.0], [179.056107, 999.0], [179.064697, 15.0], [179.070404, 13.0], [202.078796, 46.0], [285.061401, 28.0], [285.097992, 434.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 562.3004 Da; putative annotation: N/A; putative formula: C17H50N12O-1P4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:2241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328069", "EXTRACTSCAN": "6530", "SCANS": "6530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1900000000-155ff090074e94c71150"}, "peaks": [[80.049103, 17.0], [81.033096, 61.0], [82.028297, 305.0], [84.043999, 29.0], [85.027901, 40.0], [92.049103, 55.0], [94.028297, 83.0], [98.0597, 16.0], [101.022499, 11.0], [107.036201, 43.0], [108.043999, 763.0], [109.028099, 18.0], [109.768204, 12.0], [110.0233, 31.0], [110.059799, 63.0], [111.043602, 12.0], [112.039101, 273.0], [124.039101, 72.0], [126.054497, 43.0], [127.171204, 10.0], [128.033493, 11.0], [131.888794, 10.0], [136.039093, 999.0], [183.448105, 11.0], [193.436905, 11.0], [198.039993, 336.0], [318.185486, 10.0], [349.642914, 11.0], [419.542297, 12.0], [695.476318, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 320.1256 Da; putative annotation: N/A; putative formula: C17H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:1608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328070", "EXTRACTSCAN": "6531", "SCANS": "6531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9600000000-aadef240b80eb6194c94"}, "peaks": [[51.585098, 17.0], [55.018299, 22.0], [57.033798, 29.0], [58.005299, 52.0], [58.3871, 18.0], [59.013199, 999.0], [59.2715, 21.0], [62.836899, 27.0], [69.034103, 106.0], [69.352798, 22.0], [71.013298, 902.0], [72.992699, 129.0], [73.028999, 249.0], [81.034203, 43.0], [83.013496, 101.0], [85.029198, 389.0], [87.008499, 71.0], [89.0242, 286.0], [95.013802, 59.0], [97.029404, 138.0], [99.008698, 32.0], [101.024399, 504.0], [103.0401, 346.0], [113.024399, 67.0], [115.055099, 43.0], [118.320801, 24.0], [119.034798, 219.0], [125.024399, 431.0], [127.040398, 32.0], [131.049896, 47.0], [133.029495, 27.0], [133.065796, 106.0], [135.045197, 27.0], [143.035202, 42.0], [145.050598, 79.0], [161.024094, 36.0], [161.046005, 40.0], [163.061295, 432.0], [178.985397, 23.0], [205.072495, 34.0], [247.082703, 138.0], [247.378906, 27.0], [307.103394, 379.0], [441.177094, 71.0], [457.369507, 335.0], [501.286987, 49.0], [501.39209, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100669 Luteolin-7-O-glucoside|Lutl-7-Glc|Cynaroside|Cinaroside|Glucoluteolin|7-Glucosylluteolin|Luteoloside|Luteolin 7-O-beta-D-glucoside|Luteolin 7-O-glucopyranoside|7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydro (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run320:scan:1667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328071", "EXTRACTSCAN": "6532", "SCANS": "6532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-0090400000-9a96003c64c36b9c51ac"}, "peaks": [[133.029694, 11.0], [151.003799, 20.0], [202.078796, 53.0], [256.037598, 16.0], [284.032501, 733.0], [285.040314, 999.0], [447.092804, 857.0], [493.097687, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 274.1773 Da; putative annotation: N/A; putative formula: C11H18N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328072", "EXTRACTSCAN": "6533", "SCANS": "6533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-9640202000-e6fdb8ea26b0d0528fd9"}, "peaks": [[59.012901, 999.0], [60.210602, 112.0], [71.013, 620.0], [72.370499, 120.0], [72.9925, 139.0], [75.365303, 117.0], [85.0289, 233.0], [89.024101, 268.0], [101.024101, 596.0], [113.0243, 341.0], [115.927803, 131.0], [136.677795, 134.0], [143.035004, 217.0], [161.046097, 345.0], [176.320404, 135.0], [221.066895, 397.0], [225.283096, 127.0], [274.463806, 147.0], [277.769714, 133.0], [277.800415, 139.0], [291.181091, 231.0], [453.234802, 719.0], [551.325684, 142.0], [608.98938, 127.0], [615.284424, 519.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 66.0086 Da; putative annotation: N/A; putative formula: H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:1420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328073", "EXTRACTSCAN": "6534", "SCANS": "6534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6966000000-9a17a040fb196370f0aa"}, "peaks": [[50.153, 38.0], [50.708401, 33.0], [51.360401, 36.0], [83.050003, 506.0], [89.147499, 43.0], [90.560402, 42.0], [93.025101, 52.0], [93.034698, 86.0], [95.049797, 43.0], [134.916, 56.0], [151.003403, 63.0], [174.722305, 45.0], [189.0923, 999.0], [190.0952, 50.0], [203.943893, 46.0], [211.074799, 96.0], [212.076797, 118.0], [235.096207, 111.0], [295.134003, 457.0], [318.120087, 133.0], [321.131592, 299.0], [341.137695, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 239.8986 Da; putative annotation: N/A; putative formula: H3O9P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.918000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Y:scan:140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328074", "EXTRACTSCAN": "6535", "SCANS": "6535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1910000000-03f15bce1f051d820533"}, "peaks": [[57.0336, 11.0], [85.028801, 48.0], [87.008301, 78.0], [96.959801, 218.0], [111.008698, 521.0], [112.012001, 14.0], [129.019501, 30.0], [173.009201, 51.0], [176.897705, 18.0], [191.019806, 999.0], [192.0233, 32.0], [206.945206, 29.0], [216.909607, 113.0], [216.929306, 12.0], [228.926407, 24.0], [238.878799, 36.0], [242.942703, 16.0], [252.946594, 15.0], [288.913513, 13.0], [310.969086, 67.0], [332.902405, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 101.048 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:1:scan:623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328075", "EXTRACTSCAN": "6536", "SCANS": "6536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1932000000-2d4c7d0ad3fe9b6b2ce9"}, "peaks": [[70.028702, 118.0], [71.049202, 42.0], [87.055298, 70.0], [99.0438, 19.0], [100.039101, 11.0], [112.098701, 10.0], [115.050301, 23.0], [116.070702, 21.0], [129.054398, 13.0], [130.032196, 225.0], [145.988602, 10.0], [146.081497, 999.0], [147.059006, 99.0], [177.070007, 13.0], [217.119095, 228.0], [231.080704, 29.0], [248.106598, 17.0], [277.122894, 250.0], [378.170898, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 619.5918 Da; putative annotation: N/A; putative formula: C41H73N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "798.648000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328076", "EXTRACTSCAN": "6537", "SCANS": "6537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-7902002800-e3b32f18c30f8ad4d026"}, "peaks": [[59.012699, 264.0], [71.012703, 173.0], [87.007698, 21.0], [89.023399, 423.0], [101.023499, 265.0], [113.023598, 135.0], [119.034302, 206.0], [131.034698, 35.0], [143.034698, 78.0], [149.045502, 24.0], [161.045395, 82.0], [179.055893, 204.0], [279.233185, 10.0], [281.248413, 35.0], [283.263306, 28.0], [284.266907, 24.0], [307.263092, 19.0], [309.282196, 17.0], [333.27951, 53.0], [334.282715, 57.0], [335.286407, 43.0], [353.305115, 27.0], [355.321991, 20.0], [502.338898, 43.0], [618.583801, 295.0], [636.59491, 43.0], [716.561584, 14.0], [798.64917, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 647.6208 Da; putative annotation: N/A; putative formula: C42H81NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "826.677000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328077", "EXTRACTSCAN": "6538", "SCANS": "6538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6702003090-c098673cd8adde4940f3"}, "peaks": [[59.012699, 188.0], [71.012802, 145.0], [87.007797, 17.0], [89.023399, 356.0], [101.023598, 209.0], [113.023697, 105.0], [119.034302, 160.0], [131.0345, 30.0], [143.034607, 64.0], [149.045197, 23.0], [161.045303, 62.0], [179.055893, 163.0], [281.247894, 80.0], [309.279297, 66.0], [337.310699, 89.0], [365.341797, 42.0], [383.352814, 32.0], [408.384094, 14.0], [646.615417, 318.0], [664.625122, 42.0], [826.678589, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 602.5829 Da; putative annotation: N/A; putative formula: C34H70N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.639000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328078", "EXTRACTSCAN": "6539", "SCANS": "6539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsr-8901001400-dd0bae77a6b423b2afc9"}, "peaks": [[59.012501, 445.0], [60.0159, 15.0], [71.012497, 293.0], [72.0158, 14.0], [73.286903, 14.0], [85.028397, 11.0], [87.007698, 36.0], [89.023201, 765.0], [90.026398, 65.0], [101.0233, 508.0], [102.026802, 50.0], [113.023201, 214.0], [114.027, 15.0], [119.033897, 323.0], [119.042, 12.0], [120.037598, 39.0], [131.0345, 48.0], [143.034103, 127.0], [144.0383, 11.0], [149.045105, 35.0], [161.044601, 173.0], [162.048706, 18.0], [179.055298, 241.0], [179.069397, 11.0], [180.059494, 37.0], [253.634293, 12.0], [277.634705, 11.0], [278.032593, 10.0], [333.280396, 46.0], [334.281006, 110.0], [335.284698, 100.0], [336.289001, 21.0], [337.312103, 14.0], [338.313904, 14.0], [536.727173, 10.0], [618.580017, 17.0], [619.585205, 201.0], [781.640625, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 298.1785 Da; putative annotation: N/A; putative formula: C16H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A5:scan:923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328079", "EXTRACTSCAN": "6540", "SCANS": "6540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-5910100000-f2f0c794618acb2fa8ce"}, "peaks": [[56.925499, 58.0], [59.013199, 624.0], [59.735001, 62.0], [71.013397, 530.0], [71.5308, 63.0], [73.028999, 96.0], [85.029198, 153.0], [85.532204, 61.0], [89.0242, 999.0], [101.024498, 150.0], [111.0821, 93.0], [113.024498, 190.0], [125.024498, 373.0], [125.097198, 705.0], [131.0354, 222.0], [133.066299, 270.0], [141.091995, 529.0], [143.071701, 302.0], [149.0457, 171.0], [155.107803, 141.0], [157.087097, 115.0], [161.0457, 77.0], [167.762604, 68.0], [171.103195, 98.0], [173.081802, 204.0], [185.081696, 115.0], [187.097794, 645.0], [203.093903, 182.0], [259.1203, 67.0], [261.135712, 263.0], [277.128693, 73.0], [293.087189, 124.0], [418.812408, 80.0], [447.224701, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 238.0687 Da; putative annotation: N/A; putative formula: C8H14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328080", "EXTRACTSCAN": "6541", "SCANS": "6541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-4910000000-742dceb330a0f5037749"}, "peaks": [[50.524601, 16.0], [58.321899, 16.0], [59.013, 300.0], [71.0131, 276.0], [72.016502, 24.0], [72.620499, 19.0], [72.992599, 43.0], [73.028801, 119.0], [73.216599, 20.0], [75.008102, 223.0], [78.958603, 24.0], [83.013496, 31.0], [85.029099, 47.0], [87.008202, 209.0], [89.023903, 715.0], [90.027603, 20.0], [96.9599, 50.0], [96.969398, 36.0], [97.029297, 39.0], [101.024101, 802.0], [101.027496, 30.0], [102.027496, 27.0], [105.019096, 999.0], [113.0243, 264.0], [114.027802, 23.0], [118.050797, 116.0], [119.034798, 297.0], [120.163803, 21.0], [125.024498, 35.0], [126.016098, 22.0], [127.1894, 20.0], [129.019501, 64.0], [131.035095, 91.0], [135.0298, 437.0], [143.034805, 174.0], [149.009201, 26.0], [149.045593, 73.0], [161.045303, 113.0], [162.725006, 23.0], [173.045593, 25.0], [173.242493, 24.0], [179.056, 501.0], [180.059692, 39.0], [191.056, 235.0], [191.063004, 22.0], [207.0513, 114.0], [209.066299, 165.0], [221.066498, 164.0], [237.062195, 59.0], [329.379608, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:10052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328081", "EXTRACTSCAN": "6542", "SCANS": "6542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pir-9744400000-4d9b2184a4e75939b114"}, "peaks": [[51.052502, 106.0], [53.337399, 102.0], [53.354599, 93.0], [60.444599, 91.0], [60.8983, 97.0], [62.494499, 99.0], [67.833199, 110.0], [70.098, 91.0], [70.583397, 98.0], [78.958504, 140.0], [83.049896, 766.0], [91.9132, 166.0], [93.848701, 124.0], [109.029404, 406.0], [121.029503, 718.0], [124.751404, 118.0], [130.9095, 104.0], [147.045197, 177.0], [170.465698, 116.0], [186.169205, 113.0], [205.087006, 521.0], [206.090393, 164.0], [232.223602, 125.0], [237.1129, 170.0], [300.998993, 163.0], [328.128113, 127.0], [341.605591, 132.0], [351.43811, 130.0], [359.113708, 163.0], [359.149292, 235.0], [371.113403, 153.0], [403.138306, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 219.1115 Da; putative annotation: N/A; putative formula: C10H21NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_07-02:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328082", "EXTRACTSCAN": "6543", "SCANS": "6543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3970000000-b7f1d6cada1c22ae8080"}, "peaks": [[58.029099, 20.0], [71.013298, 21.0], [74.0065, 308.0], [74.0243, 28.0], [78.958702, 25.0], [79.956902, 34.0], [87.0084, 49.0], [87.0448, 29.0], [88.0401, 142.0], [96.9599, 27.0], [96.969398, 126.0], [110.9851, 21.0], [112.022697, 310.0], [112.040398, 35.0], [113.026001, 25.0], [114.055901, 37.0], [115.003601, 25.0], [116.017601, 53.0], [128.017593, 23.0], [128.0354, 36.0], [130.087296, 100.0], [131.035004, 106.0], [133.014297, 38.0], [143.064896, 584.0], [143.119003, 37.0], [144.068405, 48.0], [145.060699, 18.0], [146.082596, 52.0], [154.062302, 18.0], [171.059799, 235.0], [171.066803, 20.0], [172.062195, 32.0], [187.108704, 355.0], [188.112305, 39.0], [201.124496, 36.0], [215.038895, 134.0], [215.049194, 999.0], [215.092804, 36.0], [216.0336, 25.0], [216.052795, 84.0], [216.087601, 44.0], [217.045303, 21.0], [217.072006, 20.0], [217.108398, 30.0], [217.119507, 78.0], [218.103394, 188.0], [219.108002, 22.0], [231.135101, 193.0], [232.138504, 42.0], [247.111893, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00126 Harmine (delta mass: 43.9818 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:4861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328083", "EXTRACTSCAN": "6544", "SCANS": "6544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-4cb346f76212c3c1f57b"}, "peaks": [[90.984703, 125.0], [144.868698, 37.0], [163.075897, 13.0], [181.032303, 42.0], [195.048096, 64.0], [196.055695, 999.0], [197.062897, 19.0], [211.0793, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 174.0892 Da; putative annotation: N/A; putative formula: C8H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A7_571:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328084", "EXTRACTSCAN": "6545", "SCANS": "6545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-9604000000-5cc5aa151ad55650b91e"}, "peaks": [[57.033699, 39.0], [59.0131, 782.0], [60.340698, 33.0], [61.708698, 29.0], [65.009201, 31.0], [71.013298, 310.0], [73.028999, 97.0], [80.813202, 33.0], [81.033997, 48.0], [85.029099, 112.0], [89.024002, 532.0], [99.044998, 92.0], [101.0242, 78.0], [111.045097, 84.0], [113.354202, 37.0], [131.035004, 123.0], [131.071396, 234.0], [136.435699, 44.0], [149.045395, 91.0], [160.963898, 40.0], [191.092499, 894.0], [245.273605, 48.0], [323.134888, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxybenzoic acid (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:2756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328085", "EXTRACTSCAN": "6546", "SCANS": "6546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-1900000000-f6113f20eac5fae63198"}, "peaks": [[79.054001, 71.0], [79.955399, 34.0], [81.0327, 48.0], [81.044502, 102.0], [82.028297, 53.0], [82.039597, 102.0], [83.023598, 82.0], [84.0187, 34.0], [84.465103, 27.0], [86.022797, 32.0], [91.028702, 29.0], [93.033302, 195.0], [95.023903, 46.0], [96.007896, 35.0], [97.0392, 34.0], [100.039101, 31.0], [105.033096, 45.0], [106.039902, 42.0], [107.012299, 36.0], [107.048897, 155.0], [108.019897, 75.0], [108.055496, 72.0], [109.039299, 118.0], [110.023003, 38.0], [121.028, 90.0], [121.816803, 31.0], [122.035103, 49.0], [123.043999, 846.0], [124.050201, 72.0], [124.058502, 33.0], [124.086403, 43.0], [125.033997, 53.0], [130.991699, 288.0], [133.029099, 30.0], [136.015396, 999.0], [136.0513, 43.0], [151.0392, 393.0], [151.086304, 229.0], [151.111603, 123.0], [152.0457, 34.0], [153.028702, 30.0], [154.940399, 38.0], [160.840897, 213.0], [168.055496, 45.0], [180.005707, 45.0], [194.992493, 55.0], [195.0289, 309.0], [195.066803, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 270.0395 Da; putative annotation: N/A; putative formula: C13H10N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_3NEG:scan:5136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328086", "EXTRACTSCAN": "6547", "SCANS": "6547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-8930600000-b6b64ae527805cbbfecb"}, "peaks": [[53.398102, 17.0], [54.1143, 19.0], [58.347, 20.0], [60.532001, 18.0], [60.830898, 18.0], [64.989998, 18.0], [70.414803, 22.0], [71.013496, 66.0], [72.992798, 19.0], [75.008598, 28.0], [79.395798, 24.0], [85.026901, 22.0], [85.029404, 337.0], [87.008698, 21.0], [87.045097, 257.0], [89.0243, 19.0], [95.013802, 106.0], [95.795998, 18.0], [96.960098, 181.0], [99.008499, 72.0], [103.003502, 38.0], [111.2444, 18.0], [113.024399, 835.0], [114.022102, 18.0], [133.013702, 20.0], [136.804703, 20.0], [138.591599, 24.0], [143.598602, 22.0], [152.352402, 20.0], [157.013702, 22.0], [175.024902, 278.0], [181.070206, 21.0], [193.0354, 59.0], [193.050797, 19.0], [207.175095, 39.0], [229.996796, 47.0], [269.139801, 21.0], [269.176208, 505.0], [415.180115, 48.0], [445.187103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 349.1162 Da; putative annotation: N/A; putative formula: C17H19NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_60_st2a_Amb_6h_5ul_ddms2:scan:3027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328087", "EXTRACTSCAN": "6548", "SCANS": "6548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05us-9821000000-f6ec2cf9d8d5b274e624"}, "peaks": [[50.564301, 123.0], [59.012699, 999.0], [61.987202, 363.0], [66.489098, 115.0], [69.033501, 156.0], [71.012802, 590.0], [71.565598, 123.0], [72.992104, 147.0], [79.675797, 127.0], [84.8685, 122.0], [85.028297, 185.0], [86.571198, 116.0], [89.023201, 409.0], [97.028297, 211.0], [101.023201, 195.0], [109.285202, 108.0], [110.867104, 109.0], [113.0233, 198.0], [118.622597, 104.0], [119.033699, 134.0], [122.065102, 113.0], [125.082603, 120.0], [131.036407, 891.0], [138.430603, 113.0], [144.201202, 111.0], [146.059998, 700.0], [157.688004, 150.0], [173.949707, 170.0], [181.978897, 122.0], [183.677795, 111.0], [184.445404, 109.0], [202.085602, 105.0], [216.349197, 393.0], [218.081497, 289.0], [225.925598, 150.0], [234.076294, 272.0], [309.589111, 123.0], [316.709808, 151.0], [326.741791, 126.0], [327.180115, 114.0], [456.606995, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 211.0446 Da; putative annotation: N/A; putative formula: C6H16NOP3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD5-0803-NEG:scan:1302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328088", "EXTRACTSCAN": "6549", "SCANS": "6549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1319000000-b71b1826dc7ead61e18d"}, "peaks": [[78.959099, 24.0], [87.0121, 228.0], [119.036201, 81.0], [147.031998, 49.0], [170.048706, 230.0], [191.020798, 94.0], [192.025696, 38.0], [210.024994, 59.0], [220.087601, 20.0], [290.09201, 92.0], [308.106201, 999.0], [309.100586, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 180.0682 Da; putative annotation: N/A; putative formula: C4H12N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_6_H:scan:575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328089", "EXTRACTSCAN": "6550", "SCANS": "6550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9810000000-94de6d912d470c055e36"}, "peaks": [[59.012402, 636.0], [71.012398, 633.0], [73.028, 314.0], [81.033096, 21.0], [83.012299, 65.0], [85.028, 46.0], [87.007401, 49.0], [89.023003, 952.0], [95.012398, 42.0], [97.022202, 10.0], [97.028099, 178.0], [101.023003, 999.0], [113.023003, 323.0], [115.038803, 53.0], [119.033699, 365.0], [125.022797, 47.0], [131.033798, 77.0], [143.033997, 156.0], [149.044205, 30.0], [161.044601, 314.0], [179.055405, 398.0], [221.066406, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 105.0428 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_AAM:scan:2701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328090", "EXTRACTSCAN": "6551", "SCANS": "6551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-2920300000-536a01b645e6713d2c6d"}, "peaks": [[59.016602, 39.0], [71.014, 63.0], [73.030098, 82.0], [74.024696, 220.0], [83.013802, 19.0], [85.029404, 18.0], [89.023903, 82.0], [97.029602, 55.0], [101.026398, 121.0], [104.034897, 999.0], [113.024399, 41.0], [115.045197, 21.0], [124.079597, 12.0], [128.035904, 49.0], [128.044006, 24.0], [143.034698, 89.0], [145.100403, 21.0], [149.043396, 21.0], [161.045197, 523.0], [165.064499, 18.0], [179.057098, 106.0], [183.111298, 14.0], [198.158997, 54.0], [201.086105, 15.0], [209.103302, 30.0], [210.093796, 45.0], [221.066406, 98.0], [227.121994, 16.0], [239.066696, 16.0], [242.149506, 76.0], [242.164398, 33.0], [243.154495, 27.0], [244.156601, 24.0], [257.089111, 50.0], [258.179199, 22.0], [266.112091, 23.0], [314.145599, 12.0], [324.126007, 25.0], [338.14621, 26.0], [341.111908, 45.0], [372.225494, 27.0], [381.141907, 20.0], [402.236115, 35.0], [428.169403, 22.0], [428.185608, 36.0], [446.131592, 22.0], [446.154694, 51.0], [446.183502, 184.0], [446.231293, 405.0], [446.266388, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 266.1168 Da; putative annotation: N/A; putative formula: C15H14N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097064_n:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328091", "EXTRACTSCAN": "6552", "SCANS": "6552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-4910100000-76d828469b47922fe073"}, "peaks": [[59.012402, 951.0], [71.012299, 365.0], [73.027901, 214.0], [75.007103, 96.0], [75.813904, 93.0], [83.049004, 99.0], [89.023201, 947.0], [99.007599, 290.0], [99.0438, 170.0], [101.023201, 273.0], [108.0205, 176.0], [109.028397, 687.0], [113.0233, 271.0], [115.038902, 178.0], [123.043999, 144.0], [131.034302, 144.0], [137.023499, 172.0], [138.0625, 100.0], [146.416107, 124.0], [149.044601, 380.0], [151.039795, 112.0], [152.010498, 999.0], [153.018494, 567.0], [153.054901, 470.0], [175.096893, 663.0], [181.049805, 118.0], [195.063293, 269.0], [211.098007, 233.0], [219.061707, 453.0], [239.054001, 146.0], [255.126404, 131.0], [257.029785, 109.0], [415.126099, 780.0], [415.237213, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Gly-Val (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328092", "EXTRACTSCAN": "6553", "SCANS": "6553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-2790000000-2589349d74363e3720c6"}, "peaks": [[50.188599, 34.0], [57.137199, 28.0], [63.177101, 33.0], [70.8993, 39.0], [70.902603, 44.0], [71.836502, 30.0], [87.008698, 76.0], [88.040497, 51.0], [90.460999, 33.0], [115.087997, 60.0], [116.071503, 442.0], [128.035004, 52.0], [129.103302, 324.0], [146.546799, 29.0], [150.278305, 32.0], [155.082703, 60.0], [162.055801, 177.0], [178.942902, 33.0], [209.507599, 40.0], [228.171494, 254.0], [256.882507, 37.0], [264.747711, 35.0], [272.161407, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spiculisporic acid (delta mass: 328.1884 Da; putative annotation: N/A; putative formula: C17H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_RA12_01_3158:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328093", "EXTRACTSCAN": "6554", "SCANS": "6554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0096000000-729f09aa948fcba6dcdf"}, "peaks": [[124.016502, 13.0], [145.012207, 19.0], [221.191895, 23.0], [239.202194, 491.0], [255.195908, 122.0], [265.181091, 425.0], [283.192291, 306.0], [327.183105, 999.0], [328.183594, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Thr (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:1_b1t1_blank:scan:626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328094", "EXTRACTSCAN": "6555", "SCANS": "6555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2190000000-0a7b2adf50c55480f365"}, "peaks": [[65.107101, 14.0], [74.023804, 126.0], [85.039703, 219.0], [91.054398, 24.0], [111.019302, 69.0], [128.034302, 25.0], [160.076294, 42.0], [164.071396, 28.0], [175.087997, 50.0], [196.893707, 29.0], [203.082108, 70.0], [216.993103, 15.0], [221.093002, 999.0], [230.889404, 15.0], [233.357498, 17.0], [248.848007, 14.0], [251.148193, 14.0], [265.119598, 253.0], [302.671692, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 230.0947 Da; putative annotation: N/A; putative formula: C7H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ha:scan:884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328095", "EXTRACTSCAN": "6556", "SCANS": "6556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-8910100000-a164e920f04b8023e06a"}, "peaks": [[57.033798, 39.0], [59.013199, 196.0], [71.013397, 83.0], [72.992599, 33.0], [75.008301, 187.0], [85.029198, 504.0], [86.0327, 24.0], [87.008499, 65.0], [89.0242, 40.0], [95.013702, 160.0], [96.9599, 21.0], [99.002701, 10.0], [99.008698, 177.0], [101.024101, 12.0], [103.0037, 49.0], [113.024597, 999.0], [114.028, 38.0], [115.003799, 45.0], [116.017799, 13.0], [117.019501, 68.0], [123.045303, 143.0], [129.019608, 58.0], [157.014297, 12.0], [175.024902, 197.0], [175.0979, 24.0], [229.087296, 312.0], [248.985992, 10.0], [404.202515, 88.0], [405.126007, 48.0], [405.217102, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 209.1052 Da; putative annotation: N/A; putative formula: C11H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_I:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328096", "EXTRACTSCAN": "6557", "SCANS": "6557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-8910000000-65e0ea8897fa53cf09a9"}, "peaks": [[56.717999, 11.0], [57.033901, 61.0], [59.013, 220.0], [68.884003, 11.0], [71.0131, 133.0], [72.992599, 20.0], [73.028999, 16.0], [75.008202, 131.0], [79.999298, 10.0], [83.013802, 12.0], [85.029099, 506.0], [87.0084, 91.0], [89.0243, 46.0], [95.013496, 189.0], [96.959801, 117.0], [99.008499, 226.0], [101.024597, 14.0], [103.003304, 74.0], [112.985497, 79.0], [113.024399, 999.0], [114.027802, 15.0], [115.004204, 39.0], [117.019203, 78.0], [122.038002, 47.0], [126.905701, 14.0], [129.020004, 61.0], [136.910995, 11.0], [172.992493, 19.0], [175.025299, 124.0], [180.960205, 14.0], [193.0746, 348.0], [193.091995, 14.0], [203.003296, 46.0], [208.069, 12.0], [208.0979, 325.0], [209.102905, 12.0], [248.901398, 23.0], [261.758514, 11.0], [308.337708, 11.0], [323.243286, 11.0], [384.129608, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 352.1004 Da; putative annotation: N/A; putative formula: C13H20O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328097", "EXTRACTSCAN": "6558", "SCANS": "6558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ec-5940020000-60ae07487064b8896011"}, "peaks": [[51.775002, 49.0], [58.2938, 58.0], [59.0135, 168.0], [60.872799, 54.0], [67.226196, 62.0], [68.835602, 61.0], [71.013702, 206.0], [72.992897, 76.0], [85.1371, 70.0], [86.387001, 62.0], [87.008698, 137.0], [87.707603, 56.0], [89.024399, 486.0], [92.060303, 63.0], [92.065598, 67.0], [101.0242, 258.0], [103.003601, 232.0], [105.348, 64.0], [113.0243, 292.0], [119.034698, 115.0], [131.035004, 85.0], [133.014603, 94.0], [141.019196, 311.0], [143.034698, 304.0], [145.0522, 63.0], [159.029907, 126.0], [161.046005, 191.0], [177.039993, 103.0], [179.056107, 263.0], [187.024399, 165.0], [189.088501, 121.0], [205.037003, 89.0], [207.050995, 182.0], [223.045807, 999.0], [224.436096, 65.0], [270.637695, 75.0], [327.998505, 71.0], [531.157593, 706.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 469.1222 Da; putative annotation: N/A; putative formula: C26H15N9O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328098", "EXTRACTSCAN": "6559", "SCANS": "6559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mi-3908000000-42c34f61296c0a910cb3"}, "peaks": [[57.034199, 13.0], [59.013599, 88.0], [71.013702, 45.0], [72.992996, 26.0], [75.008598, 66.0], [85.029404, 219.0], [87.008598, 97.0], [89.024399, 27.0], [95.013603, 75.0], [99.008698, 104.0], [101.024399, 22.0], [103.0037, 97.0], [113.024399, 995.0], [115.003601, 27.0], [115.039902, 19.0], [117.019203, 57.0], [125.024002, 11.0], [129.019302, 36.0], [131.035004, 16.0], [133.013794, 13.0], [139.040298, 10.0], [143.034897, 201.0], [148.0401, 151.0], [157.013901, 43.0], [175.024704, 429.0], [193.035004, 88.0], [218.997299, 22.0], [231.0513, 23.0], [277.058014, 30.0], [301.057892, 18.0], [306.062988, 23.0], [319.026306, 12.0], [319.036591, 11.0], [319.067108, 969.0], [324.039307, 14.0], [324.07251, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 400.1387 Da; putative annotation: N/A; putative formula: C19H30O3P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328099", "EXTRACTSCAN": "6560", "SCANS": "6560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-c8ad059f09c572049ae7"}, "peaks": [[54.2966, 14.0], [55.735699, 15.0], [57.843899, 16.0], [58.265301, 17.0], [66.791496, 13.0], [67.243896, 13.0], [68.180603, 16.0], [72.426399, 16.0], [79.957199, 40.0], [80.964897, 30.0], [88.436401, 16.0], [148.139694, 16.0], [164.680893, 16.0], [201.213699, 18.0], [211.981293, 31.0], [211.984497, 18.0], [212.002197, 999.0], [212.022995, 31.0], [213.005203, 18.0], [233.073303, 17.0], [247.0233, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 566.2013 Da; putative annotation: N/A; putative formula: C26H18N18O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:4057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328100", "EXTRACTSCAN": "6561", "SCANS": "6561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-8953000000-6ee9508820cc450ab19c"}, "peaks": [[57.033501, 71.0], [77.691704, 61.0], [85.028397, 999.0], [105.607101, 54.0], [129.018295, 175.0], [132.865906, 48.0], [134.268997, 49.0], [147.0289, 132.0], [159.775894, 50.0], [165.700104, 54.0], [168.965302, 56.0], [191.018997, 651.0], [203.962799, 47.0], [209.029602, 522.0], [216.081497, 57.0], [224.908203, 52.0], [261.360107, 56.0], [297.708496, 60.0], [303.496002, 150.0], [303.5177, 77.0], [355.067108, 202.0], [375.98291, 57.0], [406.90271, 57.0], [421.183289, 55.0], [518.325073, 58.0], [753.074585, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 187.1284 Da; putative annotation: N/A; putative formula: C4H13N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328101", "EXTRACTSCAN": "6562", "SCANS": "6562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2901000000-bebb7089bb37b0a3f1e8"}, "peaks": [[53.986301, 31.0], [59.013599, 78.0], [66.295601, 27.0], [69.404404, 26.0], [71.013702, 67.0], [73.8685, 28.0], [75.008598, 99.0], [78.959, 33.0], [82.833199, 29.0], [85.029404, 355.0], [86.0327, 77.0], [86.241302, 35.0], [95.013702, 130.0], [96.016602, 39.0], [96.632896, 28.0], [99.008698, 108.0], [103.003502, 93.0], [113.024399, 999.0], [113.032402, 37.0], [114.027603, 459.0], [115.003304, 49.0], [129.019501, 52.0], [175.024307, 219.0], [176.028503, 149.0], [176.791107, 28.0], [184.184799, 31.0], [185.118195, 561.0], [186.121704, 910.0], [194.044601, 58.0], [212.995895, 33.0], [216.028107, 63.0], [362.159485, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 12S-Hydroxy-5Z,8Z,10E,14Z-eicosatetraenoic acid (delta mass: 46.0019 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_VX1T2:scan:1963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328102", "EXTRACTSCAN": "6563", "SCANS": "6563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0129000000-724d82d45fe331cd5a2f"}, "peaks": [[135.117706, 24.0], [163.113007, 26.0], [163.149902, 11.0], [179.107498, 185.0], [203.181107, 39.0], [208.110107, 66.0], [229.195297, 18.0], [257.227203, 229.0], [275.238403, 29.0], [297.244293, 24.0], [301.217194, 268.0], [319.22821, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 402.1684 Da; putative annotation: N/A; putative formula: C25H27N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "722.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:38_OS8_M_SAMPLE_Env_D2_Neg:scan:2624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328103", "EXTRACTSCAN": "6564", "SCANS": "6564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0709000000-04533102604e300db899"}, "peaks": [[126.091003, 16.0], [130.0858, 57.0], [161.096497, 25.0], [163.111694, 733.0], [164.114899, 33.0], [191.106506, 19.0], [276.196899, 79.0], [320.186615, 999.0], [321.189514, 59.0], [378.14621, 17.0], [379.147888, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D108_NEG:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328104", "EXTRACTSCAN": "6565", "SCANS": "6565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-4492000000-c1dc2c6656e7ca4bed06"}, "peaks": [[51.094898, 75.0], [53.528, 81.0], [60.448601, 79.0], [61.045898, 92.0], [62.171398, 89.0], [64.544296, 73.0], [69.520599, 79.0], [73.689201, 75.0], [75.9925, 84.0], [84.871902, 74.0], [93.033798, 287.0], [99.450401, 94.0], [117.175598, 80.0], [118.373199, 91.0], [122.389999, 73.0], [123.569603, 106.0], [129.011993, 464.0], [133.028595, 217.0], [143.669601, 95.0], [158.789093, 93.0], [192.076508, 126.0], [206.0271, 747.0], [223.053696, 999.0], [243.1129, 129.0], [286.118286, 584.0], [308.222595, 80.0], [320.104401, 175.0], [364.095306, 262.0], [381.130493, 91.0], [399.342285, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 276.1005 Da; putative annotation: N/A; putative formula: C8H16N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:7655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328105", "EXTRACTSCAN": "6566", "SCANS": "6566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9770600000-b2a8565137d7696f5320"}, "peaks": [[59.013901, 470.0], [64.981903, 37.0], [65.732201, 37.0], [68.028397, 44.0], [70.742104, 50.0], [70.745697, 143.0], [71.013802, 208.0], [77.184898, 40.0], [85.029404, 68.0], [89.0243, 228.0], [93.5121, 47.0], [99.926102, 54.0], [100.927299, 47.0], [101.024597, 152.0], [113.0243, 83.0], [119.035004, 92.0], [139.387695, 53.0], [161.024597, 105.0], [167.683502, 45.0], [171.182098, 48.0], [173.060303, 68.0], [175.039597, 55.0], [181.928604, 41.0], [183.540695, 48.0], [185.024796, 74.0], [185.965103, 45.0], [189.019196, 295.0], [215.071198, 110.0], [216.079697, 54.0], [221.045898, 83.0], [236.679703, 48.0], [243.065399, 219.0], [260.068604, 53.0], [261.077087, 70.0], [275.092896, 335.0], [276.096588, 67.0], [293.104004, 156.0], [455.155701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Centrolobol (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F7:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328106", "EXTRACTSCAN": "6567", "SCANS": "6567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-67c99694b4c9c8009d1e"}, "peaks": [[121.065697, 17.0], [125.096901, 10.0], [177.091995, 14.0], [188.101395, 12.0], [191.107193, 11.0], [299.165497, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 144.0784 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_31LM_BESC-331-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run181:scan:2395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328107", "EXTRACTSCAN": "6568", "SCANS": "6568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0720900000-be68ca566c9b0a7dd0d9"}, "peaks": [[83.050201, 52.0], [101.024399, 17.0], [109.029503, 24.0], [111.045197, 115.0], [112.985703, 16.0], [113.024498, 17.0], [121.029602, 19.0], [123.045197, 290.0], [137.024506, 91.0], [145.029602, 27.0], [155.035004, 198.0], [161.024399, 12.0], [161.0457, 92.0], [202.078796, 115.0], [202.095993, 21.0], [202.100601, 16.0], [273.098114, 17.0], [285.098114, 116.0], [317.088013, 51.0], [423.129791, 999.0], [423.155701, 14.0], [469.135315, 57.0], [521.239319, 53.0], [567.151672, 28.0], [567.223999, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 150.0316 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run92:scan:1184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328108", "EXTRACTSCAN": "6569", "SCANS": "6569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-ec02fad725d2fce812f3"}, "peaks": [[59.0135, 148.0], [71.013496, 90.0], [85.029198, 11.0], [89.024101, 282.0], [101.024101, 101.0], [113.0242, 91.0], [119.034798, 166.0], [121.029297, 32.0], [123.044899, 477.0], [125.0242, 26.0], [131.034805, 25.0], [143.034805, 56.0], [149.045303, 20.0], [153.019196, 48.0], [161.045395, 106.0], [167.034897, 30.0], [168.042603, 38.0], [169.014099, 100.0], [169.039902, 11.0], [169.050507, 26.0], [179.056, 999.0], [202.078796, 41.0], [225.061798, 35.0], [285.098511, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Citramalic acid (delta mass: 83.9522 Da; putative annotation: N/A; putative formula: C3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:3522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328109", "EXTRACTSCAN": "6570", "SCANS": "6570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-3900000000-c45eed1a84983a15380a"}, "peaks": [[57.0331, 33.0], [61.987, 95.0], [85.028099, 140.0], [87.007401, 252.0], [101.023102, 20.0], [103.038902, 21.0], [129.018097, 57.0], [142.965103, 20.0], [146.964493, 27.0], [147.028793, 999.0], [160.975494, 27.0], [170.960403, 85.0], [188.970993, 167.0], [202.986603, 33.0], [229.025299, 14.0], [230.981705, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 142.0092 Da; putative annotation: N/A; putative formula: C6H6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328110", "EXTRACTSCAN": "6571", "SCANS": "6571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9811000000-e9dfb8f22188c32dfcbb"}, "peaks": [[56.935699, 140.0], [59.012402, 938.0], [65.694603, 143.0], [71.012398, 579.0], [72.991699, 977.0], [73.028, 288.0], [75.0075, 227.0], [78.587196, 133.0], [85.027901, 779.0], [86.989197, 380.0], [87.007202, 194.0], [87.988899, 154.0], [89.023201, 328.0], [95.012703, 184.0], [97.027802, 151.0], [99.007202, 248.0], [101.023201, 305.0], [103.021103, 375.0], [113.023003, 895.0], [123.007698, 999.0], [125.022598, 301.0], [131.016006, 817.0], [131.032898, 171.0], [137.022995, 439.0], [139.001495, 184.0], [157.913101, 154.0], [159.011093, 776.0], [173.244995, 171.0], [193.035095, 242.0], [212.694901, 143.0], [255.086899, 539.0], [255.345596, 175.0], [328.966614, 189.0], [335.042694, 985.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 282.0956 Da; putative annotation: N/A; putative formula: C13H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:8846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328111", "EXTRACTSCAN": "6572", "SCANS": "6572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5629100000-9c82dd41b41c9930c6cf"}, "peaks": [[52.266399, 36.0], [55.305302, 34.0], [59.737301, 41.0], [60.041901, 35.0], [62.8708, 35.0], [67.526199, 33.0], [67.605103, 35.0], [71.013199, 84.0], [76.536102, 34.0], [83.049698, 213.0], [84.162498, 34.0], [86.862503, 36.0], [89.024002, 43.0], [90.709702, 35.0], [93.034203, 48.0], [93.959702, 43.0], [96.321404, 38.0], [101.024399, 45.0], [101.444199, 39.0], [112.985603, 132.0], [121.029297, 287.0], [138.455505, 42.0], [162.112595, 43.0], [165.055496, 42.0], [169.014206, 157.0], [188.309296, 45.0], [189.091995, 147.0], [194.496597, 41.0], [205.086807, 410.0], [206.0896, 49.0], [233.051605, 40.0], [300.99939, 82.0], [303.225098, 43.0], [311.128815, 999.0], [312.131989, 303.0], [380.797211, 46.0], [384.98819, 56.0], [406.369385, 45.0], [449.040314, 45.0], [476.201996, 68.0], [479.927185, 45.0], [592.801819, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 300.0972 Da; putative annotation: N/A; putative formula: C21H16S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:11136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328112", "EXTRACTSCAN": "6573", "SCANS": "6573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2339000000-b7b767e3fd4a90892394"}, "peaks": [[59.013199, 17.0], [71.013199, 17.0], [83.049797, 188.0], [84.053101, 11.0], [89.024101, 20.0], [91.913498, 11.0], [93.034302, 36.0], [101.0242, 13.0], [101.0606, 57.0], [109.029404, 40.0], [115.076401, 56.0], [121.029404, 220.0], [122.0327, 13.0], [189.091797, 62.0], [205.0867, 380.0], [206.089996, 52.0], [217.086502, 12.0], [309.113495, 10.0], [311.128693, 999.0], [312.132111, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 308.2339 Da; putative annotation: N/A; putative formula: C19H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:13307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328113", "EXTRACTSCAN": "6574", "SCANS": "6574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-9850100000-21c49e45040b1cecd4f5"}, "peaks": [[58.150799, 123.0], [59.0131, 372.0], [62.653, 125.0], [62.985001, 153.0], [71.013199, 309.0], [73.367599, 169.0], [84.748802, 137.0], [87.008301, 269.0], [89.024002, 743.0], [89.868896, 151.0], [93.371201, 139.0], [96.921303, 128.0], [99.163803, 152.0], [101.024101, 159.0], [113.024399, 381.0], [115.9207, 266.0], [119.035004, 415.0], [120.407204, 150.0], [124.432999, 167.0], [128.087402, 214.0], [130.944107, 359.0], [148.020096, 146.0], [166.148697, 160.0], [177.109604, 152.0], [197.165802, 143.0], [198.202103, 133.0], [206.037704, 167.0], [209.037201, 140.0], [279.232697, 999.0], [280.236115, 214.0], [285.132599, 198.0], [341.109009, 224.0], [449.421692, 170.0], [461.708313, 154.0], [466.781799, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 167.0686 Da; putative annotation: N/A; putative formula: C7H9N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_24:scan:5629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328114", "EXTRACTSCAN": "6575", "SCANS": "6575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-4930000000-2345a9fda33e6df05e38"}, "peaks": [[57.0336, 40.0], [59.012798, 31.0], [70.028801, 40.0], [71.012703, 48.0], [72.991898, 16.0], [75.007698, 17.0], [83.012802, 21.0], [84.020599, 26.0], [85.028397, 999.0], [85.0345, 18.0], [85.042801, 16.0], [89.0233, 22.0], [96.008003, 187.0], [101.023499, 22.0], [102.054802, 77.0], [103.002998, 16.0], [109.016098, 16.0], [111.007698, 43.0], [112.075798, 77.0], [113.0345, 263.0], [114.0187, 16.0], [115.0028, 38.0], [128.026001, 19.0], [128.034195, 942.0], [129.018204, 108.0], [131.045502, 26.0], [138.054794, 44.0], [145.097397, 25.0], [146.0448, 465.0], [147.0289, 197.0], [155.046295, 15.0], [156.065506, 84.0], [167.033005, 48.0], [171.0056, 19.0], [173.008301, 30.0], [182.045197, 93.0], [185.056107, 21.0], [187.083496, 26.0], [191.018799, 258.0], [200.055496, 160.0], [209.029297, 185.0], [225.086502, 26.0], [226.009201, 21.0], [226.034897, 643.0], [227.039398, 26.0], [244.045395, 124.0], [340.077698, 36.0], [341.180389, 15.0], [357.102295, 53.0], [358.086487, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sibiricose A3 (delta mass: 462.131 Da; putative annotation: N/A; putative formula: C18H26N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8305:scan:208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328115", "EXTRACTSCAN": "6576", "SCANS": "6576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0420900000-b476cd002169ee0f4cfe"}, "peaks": [[93.033798, 24.0], [101.023903, 12.0], [137.0233, 425.0], [179.033905, 84.0], [209.045303, 29.0], [239.055206, 103.0], [281.066315, 96.0], [299.075897, 37.0], [461.129913, 999.0], [462.134094, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psychotrine (delta mass: 464.2966 Da; putative annotation: N/A; putative formula: C28H48O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.557000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G2_RG2_01_8388:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328116", "EXTRACTSCAN": "6577", "SCANS": "6577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0100900000-c5fbd66fdf6dfa1ad4a7"}, "peaks": [[148.016205, 22.0], [161.047607, 38.0], [173.061996, 30.0], [175.060394, 99.0], [176.069199, 19.0], [188.038498, 13.0], [190.087006, 14.0], [194.060699, 17.0], [200.076706, 70.0], [205.038101, 51.0], [225.468796, 25.0], [230.558197, 23.0], [333.076813, 16.0], [419.278687, 21.0], [433.224091, 36.0], [447.228607, 98.0], [448.235199, 553.0], [449.253906, 12.0], [451.612488, 12.0], [463.260986, 999.0], [463.437408, 21.0], [464.265503, 111.0], [678.030212, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of deferrioxamine E (delta mass: 246.1 Da; putative annotation: N/A; putative formula: C15H19O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.441000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328117", "EXTRACTSCAN": "6578", "SCANS": "6578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0914050000-498eb9a87cf965f8d343"}, "peaks": [[98.022003, 101.0], [98.022903, 160.0], [98.023804, 166.0], [98.024803, 109.0], [98.025703, 54.0], [155.116394, 55.0], [155.118195, 74.0], [155.119995, 58.0], [163.086899, 50.0], [179.079498, 47.0], [179.081696, 57.0], [181.089996, 81.0], [181.092407, 270.0], [181.094696, 496.0], [181.097, 700.0], [181.099304, 603.0], [181.101593, 366.0], [181.103897, 148.0], [199.098099, 56.0], [199.1008, 217.0], [199.103394, 530.0], [199.106094, 869.0], [199.108795, 991.0], [199.111404, 694.0], [199.114105, 374.0], [199.116806, 115.0], [217.110596, 92.0], [217.113693, 218.0], [217.116699, 355.0], [217.119705, 396.0], [217.122803, 273.0], [217.125793, 143.0], [399.199707, 83.0], [399.207306, 285.0], [399.214905, 546.0], [399.222412, 804.0], [399.230011, 737.0], [399.23761, 459.0], [399.245087, 202.0], [399.252686, 56.0], [417.233093, 53.0], [417.241211, 46.0], [599.291016, 75.0], [599.304871, 276.0], [599.318787, 601.0], [599.332703, 952.0], [599.346619, 999.0], [599.360474, 663.0], [599.374512, 336.0], [599.388428, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:9871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328118", "EXTRACTSCAN": "6579", "SCANS": "6579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3779000000-bdd2594397e334750186"}, "peaks": [[57.033798, 15.0], [59.0131, 15.0], [81.033997, 24.0], [81.111504, 13.0], [83.049797, 284.0], [84.053101, 17.0], [89.024002, 13.0], [90.206703, 15.0], [91.913101, 12.0], [96.096497, 14.0], [99.044998, 120.0], [109.029404, 90.0], [111.267197, 14.0], [115.920799, 18.0], [121.029404, 388.0], [122.032898, 37.0], [129.019302, 15.0], [130.944107, 26.0], [132.764801, 13.0], [135.045303, 20.0], [147.044998, 80.0], [152.011795, 24.0], [161.024307, 25.0], [165.055603, 146.0], [169.014206, 51.0], [175.039795, 16.0], [175.131302, 14.0], [179.064606, 13.0], [179.071106, 79.0], [181.163605, 14.0], [182.348602, 14.0], [187.076508, 20.0], [189.055496, 30.0], [203.072495, 13.0], [205.086807, 946.0], [206.090302, 135.0], [217.086807, 39.0], [225.777496, 14.0], [232.521698, 16.0], [300.999298, 38.0], [327.123688, 999.0], [328.127106, 233.0], [329.128601, 17.0], [339.123901, 52.0], [362.145813, 14.0], [415.828796, 15.0], [441.903198, 16.0], [454.088013, 17.0], [485.350403, 15.0], [486.900299, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 45.4911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:3199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328119", "EXTRACTSCAN": "6580", "SCANS": "6580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-3598000000-d28bd93f46f6fc4a858d"}, "peaks": [[59.012402, 437.0], [61.9869, 18.0], [66.204498, 11.0], [66.206299, 41.0], [71.012199, 45.0], [73.028198, 15.0], [88.0392, 19.0], [89.022797, 215.0], [101.022903, 129.0], [113.0233, 34.0], [119.033401, 68.0], [131.033493, 21.0], [132.065399, 65.0], [141.016006, 466.0], [143.033905, 41.0], [144.065903, 71.0], [161.0448, 56.0], [179.055603, 249.0], [223.018799, 24.0], [242.043594, 17.0], [260.247406, 20.0], [265.21759, 23.0], [277.218292, 19.0], [278.221191, 33.0], [279.232086, 380.0], [281.248291, 104.0], [282.252686, 548.0], [283.244812, 25.0], [283.265198, 838.0], [303.232086, 20.0], [304.236206, 220.0], [326.271393, 48.0], [327.231995, 62.0], [341.108185, 999.0], [343.173096, 24.0], [368.281006, 21.0], [386.19809, 15.0], [386.238586, 59.0], [386.291809, 510.0], [386.313293, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 390.1072 Da; putative annotation: N/A; putative formula: C19H22N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328120", "EXTRACTSCAN": "6581", "SCANS": "6581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-1918000000-b7a3935f9ee7b91216a5"}, "peaks": [[57.0331, 52.0], [71.308899, 40.0], [72.295799, 42.0], [85.750397, 33.0], [87.626198, 34.0], [121.028503, 157.0], [139.5961, 34.0], [146.779495, 41.0], [165.054703, 948.0], [165.067795, 65.0], [165.1828, 32.0], [179.070694, 428.0], [187.037292, 53.0], [201.053207, 120.0], [204.344299, 37.0], [223.097305, 55.0], [228.390701, 32.0], [316.493896, 50.0], [331.05661, 66.0], [345.071411, 69.0], [345.134613, 999.0], [346.136993, 56.0], [367.11499, 289.0], [369.092896, 67.0], [389.098694, 110.0], [494.985291, 46.0], [580.048584, 44.0], [695.043579, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Phenylethyl 2-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside (delta mass: 45.9707 Da; putative annotation: N/A; putative formula: H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.HWS3_neg:scan:3090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328121", "EXTRACTSCAN": "6582", "SCANS": "6582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0410900000-8c2f135f2eadaded344d"}, "peaks": [[85.029198, 14.0], [89.0242, 98.0], [101.0242, 65.0], [113.024597, 21.0], [119.035004, 33.0], [131.035004, 43.0], [149.045502, 395.0], [150.048401, 20.0], [161.045395, 20.0], [179.056198, 73.0], [191.056, 47.0], [221.066406, 55.0], [251.077194, 48.0], [283.118988, 40.0], [293.087494, 12.0], [311.098999, 32.0], [415.161011, 999.0], [416.164215, 212.0], [417.166901, 37.0], [461.165497, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 392.2586 Da; putative annotation: N/A; putative formula: C16H38N6OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:3673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328122", "EXTRACTSCAN": "6583", "SCANS": "6583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9304160000-3c03af34675e03df0c9d"}, "peaks": [[56.116299, 14.0], [58.3694, 20.0], [59.012402, 201.0], [62.804901, 16.0], [71.012398, 247.0], [71.532898, 15.0], [80.963799, 83.0], [89.023003, 999.0], [92.655502, 31.0], [92.661003, 148.0], [96.9589, 30.0], [101.023201, 125.0], [113.023102, 94.0], [119.033897, 77.0], [131.034103, 115.0], [149.044495, 206.0], [155.701904, 19.0], [167.388199, 16.0], [184.740997, 17.0], [313.108185, 27.0], [375.207001, 27.0], [375.254791, 664.0], [391.249115, 40.0], [393.265503, 111.0], [409.26059, 273.0], [412.651398, 20.0], [481.583008, 20.0], [487.239197, 37.0], [525.18811, 32.0], [525.308777, 819.0], [571.183899, 55.0], [571.31781, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 310.2527 Da; putative annotation: N/A; putative formula: C20H30N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081163:pool_51_MSMS2neg:scan:4926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328123", "EXTRACTSCAN": "6584", "SCANS": "6584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0019000000-52bff7c04a0cc4576886"}, "peaks": [[67.601501, 29.0], [67.601997, 24.0], [87.008698, 25.0], [89.0243, 27.0], [89.025101, 21.0], [113.023003, 26.0], [113.024101, 38.0], [113.025299, 34.0], [161.042999, 25.0], [161.044998, 34.0], [161.046906, 27.0], [179.050903, 25.0], [179.053207, 45.0], [179.055405, 59.0], [179.057693, 47.0], [179.059998, 27.0], [281.235809, 33.0], [281.240295, 92.0], [281.244812, 156.0], [281.249207, 193.0], [281.253693, 143.0], [281.258087, 80.0], [281.262604, 24.0], [323.082489, 41.0], [323.088013, 113.0], [323.093506, 191.0], [323.098999, 232.0], [323.104492, 171.0], [323.109985, 96.0], [323.115509, 30.0], [341.084595, 41.0], [341.090607, 142.0], [341.096497, 432.0], [341.102509, 752.0], [341.10849, 999.0], [341.114502, 799.0], [341.120514, 471.0], [341.126404, 165.0], [341.132385, 42.0], [342.102203, 34.0], [342.108185, 54.0], [342.114197, 59.0], [342.120209, 39.0], [605.326477, 47.0], [605.340576, 81.0], [605.354797, 106.0], [605.368896, 83.0], [605.383118, 49.0], [606.346008, 22.0], [606.360229, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 400.1539 Da; putative annotation: N/A; putative formula: C15H26N6O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097056_n:scan:1117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328124", "EXTRACTSCAN": "6585", "SCANS": "6585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-1c6c8623bacf4224e705"}, "peaks": [[50.258999, 31.0], [55.237499, 37.0], [59.012402, 364.0], [62.0756, 37.0], [71.012398, 459.0], [78.138199, 44.0], [83.012398, 65.0], [85.027901, 174.0], [87.007301, 969.0], [89.023102, 459.0], [99.0075, 141.0], [99.080002, 148.0], [101.023102, 318.0], [113.023102, 413.0], [113.095497, 45.0], [115.490303, 45.0], [119.0336, 171.0], [123.922302, 43.0], [125.022903, 114.0], [125.095901, 170.0], [126.516296, 41.0], [143.033997, 227.0], [143.553207, 47.0], [145.085907, 609.0], [151.038895, 125.0], [161.044693, 188.0], [165.054993, 153.0], [166.026993, 56.0], [179.056396, 70.0], [181.050598, 212.0], [185.081497, 54.0], [187.096893, 999.0], [187.112503, 78.0], [195.065796, 132.0], [221.066803, 70.0], [271.098297, 293.0], [287.085693, 50.0], [289.55191, 46.0], [301.109314, 55.0], [323.098907, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 265.0538 Da; putative annotation: N/A; putative formula: C9H16NO4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC26:scan:497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328125", "EXTRACTSCAN": "6586", "SCANS": "6586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7920500000-db5670b550951b10d372"}, "peaks": [[56.271702, 16.0], [56.397301, 18.0], [57.033001, 28.0], [59.012299, 159.0], [71.012199, 186.0], [73.028198, 37.0], [75.007301, 115.0], [85.027901, 484.0], [87.007698, 82.0], [89.023102, 42.0], [91.908401, 42.0], [92.926903, 78.0], [95.012398, 140.0], [99.007202, 196.0], [100.011398, 22.0], [103.002602, 89.0], [104.883904, 17.0], [113.023102, 999.0], [114.026802, 71.0], [115.002602, 29.0], [117.018303, 94.0], [129.018707, 74.0], [138.231201, 18.0], [146.866104, 24.0], [160.842407, 21.0], [162.838898, 42.0], [175.024002, 380.0], [175.036697, 25.0], [225.070206, 34.0], [263.042786, 365.0], [264.047913, 75.0], [265.040588, 37.0], [270.799988, 25.0], [343.998413, 44.0], [400.675995, 20.0], [403.000305, 19.0], [403.118408, 160.0], [439.075409, 690.0], [440.080505, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetic acid (delta mass: 185.9993 Da; putative annotation: N/A; putative formula: C8H10O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:2888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328126", "EXTRACTSCAN": "6587", "SCANS": "6587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0902000000-d16a344c904ca634efcb"}, "peaks": [[79.956398, 79.0], [80.964302, 38.0], [96.959099, 23.0], [130.065506, 999.0], [170.003494, 23.0], [174.055496, 553.0], [185.999405, 15.0], [221.391098, 15.0], [236.1082, 26.0], [272.173798, 17.0], [280.071991, 11.0], [280.102295, 10.0], [316.065002, 101.0], [316.163605, 23.0], [316.199799, 12.0], [360.055511, 301.0], [360.097412, 12.0], [360.149902, 22.0], [360.189789, 18.0], [360.228088, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 34:1 (delta mass: 136.3378 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.872000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:HY1-2-2:scan:3507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328127", "EXTRACTSCAN": "6588", "SCANS": "6588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0131000190-c25f710ffe5d948262d6"}, "peaks": [[140.425995, 22.0], [151.942505, 24.0], [158.047104, 24.0], [168.027405, 23.0], [186.038605, 29.0], [186.533997, 26.0], [198.628601, 23.0], [241.012405, 85.0], [247.108704, 25.0], [253.217697, 47.0], [255.233597, 64.0], [281.24881, 227.0], [303.448914, 59.0], [358.978912, 22.0], [391.225006, 44.0], [400.4375, 29.0], [417.24231, 33.0], [423.836487, 24.0], [475.088898, 25.0], [539.252014, 23.0], [553.279724, 45.0], [579.294617, 39.0], [696.916626, 34.0], [716.972717, 28.0], [742.53949, 26.0], [744.552979, 38.0], [761.828003, 32.0], [771.881897, 25.0], [835.535706, 999.0], [888.516479, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 396.9913 Da; putative annotation: N/A; putative formula: C12H11N7OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_190_EF30-RtExud-NH4NO3-Norig-w5-12h_5__489:scan:1350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328128", "EXTRACTSCAN": "6589", "SCANS": "6589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-4911200000-05c87bcad25fda3c0092"}, "peaks": [[57.033199, 235.0], [59.012501, 80.0], [61.987, 246.0], [71.012604, 71.0], [73.028198, 25.0], [83.012497, 21.0], [99.044098, 344.0], [101.023399, 120.0], [113.0233, 59.0], [123.043999, 49.0], [125.023102, 71.0], [143.033401, 48.0], [144.960297, 163.0], [161.0439, 999.0], [188.949799, 316.0], [194.983994, 31.0], [202.965393, 34.0], [203.054306, 20.0], [224.993607, 27.0], [230.959396, 15.0], [233.064499, 62.0], [263.074799, 103.0], [305.084686, 246.0], [351.00061, 17.0], [495.042114, 584.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 57.9591 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_08:scan:4617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328129", "EXTRACTSCAN": "6590", "SCANS": "6590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1923000000-017ee84f3740ff817134"}, "peaks": [[50.089802, 106.0], [57.035198, 82.0], [108.682899, 55.0], [112.985703, 87.0], [161.024094, 999.0], [168.468002, 67.0], [178.267899, 61.0], [179.939697, 65.0], [205.157394, 60.0], [207.396393, 60.0], [250.043594, 99.0], [250.070404, 219.0], [307.096405, 490.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 327.13 Da; putative annotation: N/A; putative formula: C12H21N7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328130", "EXTRACTSCAN": "6591", "SCANS": "6591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-d97622b0cc4dc3b0d307"}, "peaks": [[61.987701, 91.0], [100.076698, 39.0], [116.059502, 12.0], [144.052994, 999.0], [145.056396, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanine - 40.0 eV (delta mass: 200.0301 Da; putative annotation: N/A; putative formula: C5H8N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC25_MSMS_200_400:scan:1844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328131", "EXTRACTSCAN": "6592", "SCANS": "6592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc0-6900000000-703952ce40e1cde573c2"}, "peaks": [[55.810799, 56.0], [62.3507, 52.0], [63.506901, 57.0], [65.998398, 278.0], [66.009697, 999.0], [75.786301, 59.0], [83.573502, 56.0], [95.904503, 63.0], [99.439796, 62.0], [99.925797, 135.0], [107.035896, 103.0], [108.020103, 119.0], [126.030701, 488.0], [133.0159, 920.0], [143.190903, 74.0], [150.042099, 750.0], [262.36441, 60.0], [271.466003, 71.0], [282.083313, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 25.9795 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:18-1:scan:1448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328132", "EXTRACTSCAN": "6593", "SCANS": "6593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-2970000000-d812e9879ac34729d0a8"}, "peaks": [[51.568298, 17.0], [68.884499, 14.0], [71.586899, 17.0], [84.068398, 15.0], [92.263496, 17.0], [92.928101, 171.0], [93.0345, 76.0], [129.956406, 17.0], [134.899796, 15.0], [148.039993, 114.0], [149.048492, 87.0], [164.072006, 999.0], [208.015594, 124.0], [208.061707, 928.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Histamine (delta mass: 42.009 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "152.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:2146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328133", "EXTRACTSCAN": "6594", "SCANS": "6594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-9700000000-089aa69bb1f83f6bca2d"}, "peaks": [[41.9972, 66.0], [43.013401, 28.0], [45.9925, 66.0], [51.576599, 28.0], [53.001301, 28.0], [58.026299, 166.0], [59.009998, 28.0], [59.9921, 28.0], [61.988602, 33.0], [62.978401, 28.0], [65.013298, 33.0], [65.767899, 28.0], [66.008598, 33.0], [67.032204, 28.0], [71.9842, 28.0], [76.967102, 28.0], [78.047302, 28.0], [79.024902, 28.0], [80.033897, 327.0], [81.041603, 501.0], [82.035301, 28.0], [82.910797, 28.0], [83.358002, 28.0], [83.797401, 28.0], [93.041, 28.0], [93.973198, 28.0], [96.992996, 28.0], [105.032799, 28.0], [108.041298, 33.0], [109.026703, 28.0], [109.732201, 33.0], [110.0681, 999.0], [111.522301, 28.0], [111.805901, 28.0], [112.088402, 28.0], [112.328102, 28.0], [112.5606, 28.0], [114.513298, 28.0], [121.023598, 28.0], [122.033798, 66.0], [123.027901, 28.0], [134.017395, 28.0], [135.047607, 28.0], [151.027802, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 229.889 Da; putative annotation: N/A; putative formula: H-2N4O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.935000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_mix500_neg_CE60:scan:4274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328134", "EXTRACTSCAN": "6595", "SCANS": "6595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-7900000000-dc7a7a8f320d8ed4ad81"}, "peaks": [[54.034199, 15.0], [57.457401, 13.0], [64.006302, 24.0], [65.014, 31.0], [65.9981, 999.0], [79.0299, 485.0], [80.868202, 12.0], [87.056198, 20.0], [88.980103, 14.0], [92.9198, 17.0], [97.0168, 44.0], [98.024696, 47.0], [99.036499, 13.0], [99.926003, 13.0], [104.745102, 14.0], [108.032898, 22.0], [110.0121, 17.0], [112.985397, 152.0], [121.040604, 16.0], [123.020103, 14.0], [125.0355, 161.0], [135.019806, 55.0], [136.027603, 126.0], [140.022598, 185.0], [151.051193, 22.0], [155.046097, 937.0], [163.015106, 26.0], [163.050003, 13.0], [164.022507, 116.0], [172.012207, 17.0], [179.046097, 149.0], [184.027802, 31.0], [189.603104, 14.0], [199.5466, 17.0], [210.973999, 28.0], [217.607498, 14.0], [253.077805, 16.0], [341.248413, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 522.1352 Da; putative annotation: N/A; putative formula: C17H31O16P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328135", "EXTRACTSCAN": "6596", "SCANS": "6596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-7920002000-d6eed28147093b018d5d"}, "peaks": [[71.014099, 806.0], [72.9935, 27.0], [73.029701, 183.0], [78.903999, 24.0], [82.382103, 24.0], [83.014297, 125.0], [85.029999, 262.0], [86.727203, 28.0], [87.009399, 173.0], [89.0196, 42.0], [89.025002, 898.0], [95.014702, 133.0], [97.030296, 200.0], [99.009903, 49.0], [101.025398, 999.0], [103.695503, 27.0], [109.482803, 25.0], [113.025803, 922.0], [119.035797, 305.0], [125.024803, 48.0], [131.035202, 64.0], [131.323105, 26.0], [141.524902, 24.0], [143.034698, 221.0], [144.198898, 29.0], [161.044601, 602.0], [179.054306, 450.0], [221.065796, 997.0], [248.765396, 29.0], [263.077911, 50.0], [277.312408, 31.0], [323.098297, 168.0], [441.345703, 32.0], [467.14151, 46.0], [647.203003, 834.0], [683.176575, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 244.0557 Da; putative annotation: N/A; putative formula: C6H8N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:4098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328136", "EXTRACTSCAN": "6597", "SCANS": "6597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-9213000000-b22fd1be48c35858284c"}, "peaks": [[53.503899, 188.0], [53.986599, 163.0], [59.012199, 969.0], [71.012299, 826.0], [81.418701, 181.0], [89.022797, 425.0], [89.937698, 166.0], [101.022903, 280.0], [117.351997, 201.0], [151.059402, 323.0], [219.747894, 206.0], [228.818695, 191.0], [230.246994, 181.0], [313.114288, 999.0], [359.842407, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 296.0904 Da; putative annotation: N/A; putative formula: C15H20O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328137", "EXTRACTSCAN": "6598", "SCANS": "6598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-d25e8216acf815ca560d"}, "peaks": [[59.0158, 66.0], [116.044601, 93.0], [128.049896, 49.0], [144.042801, 439.0], [146.059494, 999.0], [171.098801, 56.0], [172.041107, 339.0], [190.045105, 252.0], [190.055801, 193.0], [193.046295, 180.0], [208.095993, 155.0], [212.067001, 63.0], [214.065598, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 328.1025 Da; putative annotation: N/A; putative formula: C13H20N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328138", "EXTRACTSCAN": "6599", "SCANS": "6599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-29a4924cac9ddd85f121"}, "peaks": [[59.012501, 38.0], [71.012604, 16.0], [72.9916, 22.0], [78.957497, 13.0], [85.028099, 17.0], [89.0233, 15.0], [91.8004, 30.0], [101.022903, 17.0], [109.028099, 60.0], [113.023399, 12.0], [119.048798, 13.0], [121.028099, 15.0], [123.0438, 11.0], [133.028397, 23.0], [134.035995, 28.0], [135.044006, 52.0], [137.0233, 53.0], [139.0392, 19.0], [147.044693, 13.0], [151.038895, 25.0], [161.0233, 147.0], [163.0392, 27.0], [178.026398, 10.0], [179.034302, 27.0], [192.042007, 20.0], [193.012695, 12.0], [193.049698, 999.0], [194.053604, 12.0], [203.758698, 10.0], [253.050293, 135.0], [253.072296, 62.0], [255.065704, 12.0], [266.059204, 13.0], [279.067505, 14.0], [283.060211, 11.0], [323.053711, 10.0], [327.086487, 20.0], [359.113403, 13.0], [521.20459, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 188.0105 Da; putative annotation: N/A; putative formula: C10H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328139", "EXTRACTSCAN": "6600", "SCANS": "6600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3920000000-0d0990f04dc8feeed789"}, "peaks": [[59.014099, 271.0], [61.0107, 24.0], [71.014198, 169.0], [73.0299, 109.0], [83.014198, 17.0], [85.029602, 49.0], [87.009598, 14.0], [89.024803, 275.0], [91.029503, 13.0], [101.025002, 194.0], [101.032898, 13.0], [103.040298, 59.0], [113.025101, 122.0], [119.035599, 69.0], [131.022995, 15.0], [131.035706, 411.0], [133.040802, 15.0], [133.0513, 63.0], [135.0672, 20.0], [143.035706, 20.0], [146.736298, 13.0], [149.030502, 20.0], [149.034103, 16.0], [149.046295, 999.0], [150.049896, 49.0], [151.050903, 122.0], [159.031097, 15.0], [159.067398, 18.0], [161.046402, 123.0], [165.041199, 15.0], [173.028305, 20.0], [176.022202, 18.0], [191.037506, 78.0], [207.014893, 53.0], [207.067703, 13.0], [207.088898, 33.0], [210.973907, 18.0], [222.974701, 13.0], [224.953598, 24.0], [252.984207, 17.0], [265.093597, 74.0], [267.972504, 18.0], [271.1362, 13.0], [277.057312, 18.0], [278.966797, 12.0], [279.063812, 32.0], [293.089386, 388.0], [295.965302, 19.0], [297.832306, 12.0], [321.120392, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 294.0897 Da; putative annotation: N/A; putative formula: C10H20N2O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A10:scan:983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328140", "EXTRACTSCAN": "6601", "SCANS": "6601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6509000000-abf0e4dba59fcb3a5995"}, "peaks": [[50.872799, 61.0], [59.0131, 293.0], [67.481499, 67.0], [71.013496, 109.0], [89.0243, 280.0], [89.614502, 76.0], [99.008904, 72.0], [101.024399, 122.0], [103.003304, 74.0], [113.024101, 107.0], [120.022797, 66.0], [144.629303, 74.0], [170.468704, 75.0], [174.248306, 88.0], [182.276306, 97.0], [311.092896, 999.0], [311.126495, 141.0], [323.907288, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 484.2798 Da; putative annotation: N/A; putative formula: C25H36N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.553000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:5433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328141", "EXTRACTSCAN": "6602", "SCANS": "6602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0190500000-9b2211fb80aae0b1419e"}, "peaks": [[53.696899, 31.0], [78.959099, 13.0], [152.996002, 152.0], [227.032501, 53.0], [245.043106, 14.0], [255.233093, 999.0], [483.272614, 628.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 210.1385 Da; putative annotation: N/A; putative formula: C10H19N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089765:B4:scan:1625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328142", "EXTRACTSCAN": "6603", "SCANS": "6603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0390200000-b5350f2648ae0753cac5"}, "peaks": [[110.060997, 51.0], [114.056099, 33.0], [116.071503, 128.0], [142.050995, 16.0], [152.070999, 33.0], [152.108002, 23.0], [153.066895, 35.0], [169.134705, 233.0], [170.138107, 13.0], [174.956207, 22.0], [209.129898, 91.0], [213.124802, 999.0], [214.128403, 63.0], [218.982101, 24.0], [225.197098, 11.0], [226.156601, 83.0], [227.140198, 16.0], [270.146301, 66.0], [280.203613, 13.0], [282.220215, 29.0], [306.184387, 18.0], [379.271698, 21.0], [423.26239, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 268.2045 Da; putative annotation: N/A; putative formula: C16H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093748:WE:scan:10295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328143", "EXTRACTSCAN": "6604", "SCANS": "6604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6330900000-c21afe09b1bdddc71778"}, "peaks": [[50.354, 24.0], [56.918201, 35.0], [59.013802, 273.0], [64.0457, 31.0], [69.700104, 145.0], [71.013802, 81.0], [78.959198, 34.0], [80.403198, 32.0], [83.013702, 31.0], [89.024399, 87.0], [99.925697, 30.0], [100.229401, 28.0], [101.024399, 106.0], [103.920197, 31.0], [113.024498, 54.0], [119.035301, 31.0], [121.567902, 31.0], [145.4702, 38.0], [181.319, 31.0], [184.915695, 28.0], [196.594193, 35.0], [202.314896, 33.0], [218.2379, 36.0], [221.8302, 35.0], [234.837296, 36.0], [285.207611, 223.0], [386.112213, 31.0], [431.755493, 38.0], [447.26059, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Oxoprosta-10,12Z,14E-trienoic acid (delta mass: 336.2316 Da; putative annotation: Prostaglandin E1; putative formula: C20H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328144", "EXTRACTSCAN": "6605", "SCANS": "6605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0059000000-227722448c7a80866075"}, "peaks": [[78.918404, 13.0], [113.097603, 11.0], [191.144104, 30.0], [209.118698, 16.0], [219.175598, 60.0], [221.119202, 18.0], [223.134399, 64.0], [235.134094, 92.0], [245.190903, 11.0], [271.207001, 12.0], [273.222809, 355.0], [299.201111, 18.0], [317.212799, 999.0], [335.223206, 46.0], [653.443604, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 574.1754 Da; putative annotation: 1,5-Anhydro-2-O-(6-deoxyhexopyranosyl)-1-(5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl)hexitol; putative formula: C28H30O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328145", "EXTRACTSCAN": "6606", "SCANS": "6606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zj-8911000000-f8c8236f13e2cdedfe87"}, "peaks": [[55.977001, 191.0], [59.013, 271.0], [64.695999, 227.0], [68.470299, 197.0], [71.012802, 222.0], [73.028297, 316.0], [85.028702, 215.0], [87.324898, 209.0], [89.0233, 609.0], [89.855698, 192.0], [101.023598, 299.0], [113.023598, 551.0], [131.034103, 999.0], [131.413803, 198.0], [149.044495, 502.0], [191.056595, 241.0], [224.055206, 311.0], [242.065308, 256.0], [306.215088, 321.0], [378.34079, 217.0], [693.361816, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 251.0795 Da; putative annotation: N/A; putative formula: C12H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328146", "EXTRACTSCAN": "6607", "SCANS": "6607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3910000000-ab1799b7ec8914bde1a9"}, "peaks": [[55.0186, 10.0], [57.034302, 21.0], [59.013699, 116.0], [71.013802, 92.0], [72.992897, 21.0], [75.008698, 74.0], [85.029404, 378.0], [87.008598, 38.0], [89.024399, 34.0], [95.013702, 125.0], [99.008797, 127.0], [100.003998, 962.0], [103.0037, 84.0], [113.024399, 999.0], [113.0327, 14.0], [115.003601, 42.0], [117.019203, 80.0], [129.019394, 71.0], [134.037201, 41.0], [149.060806, 399.0], [149.072998, 17.0], [157.014496, 29.0], [175.024994, 199.0], [175.040298, 53.0], [206.082901, 15.0], [209.044693, 12.0], [242.013504, 36.0], [250.045593, 14.0], [250.072006, 412.0], [250.144196, 15.0], [259.895386, 11.0], [412.966187, 10.0], [426.106293, 31.0], [426.17981, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 210.0894 Da; putative annotation: N/A; putative formula: C11H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328147", "EXTRACTSCAN": "6608", "SCANS": "6608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-4952000000-0a9cd131aa267ef5d183"}, "peaks": [[51.632301, 11.0], [57.0341, 16.0], [57.3302, 11.0], [59.013599, 127.0], [64.916496, 12.0], [67.659401, 12.0], [71.013802, 95.0], [72.992798, 24.0], [73.029099, 21.0], [75.008698, 92.0], [78.579002, 12.0], [85.029503, 257.0], [87.008499, 41.0], [89.024101, 21.0], [95.014, 88.0], [97.029198, 40.0], [99.008698, 129.0], [101.023804, 15.0], [103.003799, 88.0], [113.024399, 999.0], [113.030998, 11.0], [113.0327, 25.0], [115.003098, 43.0], [117.019402, 71.0], [118.9506, 13.0], [129.018799, 43.0], [130.086899, 14.0], [131.035507, 15.0], [135.044907, 136.0], [137.060699, 167.0], [139.924103, 11.0], [153.910797, 15.0], [157.013596, 30.0], [165.056793, 14.0], [175.024704, 310.0], [175.039597, 12.0], [191.070999, 19.0], [193.035797, 25.0], [207.065903, 36.0], [208.070908, 18.0], [209.027603, 22.0], [209.046997, 22.0], [209.082001, 939.0], [267.098907, 119.0], [305.068115, 23.0], [339.067291, 13.0], [341.147095, 33.0], [385.071014, 17.0], [385.113586, 513.0], [385.157715, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xanthorhamnin (delta mass: 771.2151 Da; putative annotation: N/A; putative formula: C24H45N5O19S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1540.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_GG5_01_3056:scan:246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328148", "EXTRACTSCAN": "6609", "SCANS": "6609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0029000500-86db3f3344eef37c6129"}, "peaks": [[230.014999, 10.0], [243.046005, 24.0], [255.029602, 23.0], [271.0242, 56.0], [284.033508, 51.0], [285.03891, 13.0], [287.072998, 23.0], [299.014496, 261.0], [300.02301, 86.0], [313.028015, 13.0], [313.873901, 12.0], [314.044006, 999.0], [314.109009, 17.0], [315.047089, 284.0], [316.054199, 19.0], [327.038513, 14.0], [423.074188, 10.0], [471.083099, 13.0], [501.056885, 13.0], [503.103485, 12.0], [630.113525, 13.0], [721.103516, 14.0], [740.200073, 10.0], [769.215271, 534.0], [770.231384, 175.0], [771.229126, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 637.9911 Da; putative annotation: N/A; putative formula: C32H18N2O3S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328149", "EXTRACTSCAN": "6610", "SCANS": "6610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2749310100-965d52e34a449fcd9168"}, "peaks": [[71.012497, 94.0], [78.957703, 122.0], [84.989197, 31.0], [87.532997, 25.0], [89.023003, 249.0], [97.718697, 40.0], [101.023102, 113.0], [104.019897, 21.0], [113.023499, 95.0], [119.033699, 133.0], [141.016296, 489.0], [142.019104, 26.0], [143.034195, 75.0], [152.9944, 317.0], [161.045105, 71.0], [179.056, 337.0], [189.988693, 24.0], [217.002502, 46.0], [255.232407, 138.0], [281.248291, 286.0], [282.253113, 45.0], [283.242889, 43.0], [283.265503, 293.0], [284.247101, 43.0], [303.23291, 354.0], [304.236694, 31.0], [305.250885, 25.0], [327.23291, 247.0], [328.237, 38.0], [329.950012, 24.0], [331.264313, 29.0], [335.164307, 48.0], [341.108795, 999.0], [342.111786, 98.0], [349.178711, 22.0], [417.240906, 48.0], [419.257507, 363.0], [420.260406, 41.0], [437.267487, 172.0], [463.224487, 48.0], [467.26001, 24.0], [480.312195, 26.0], [549.357483, 207.0], [550.359985, 40.0], [636.387085, 36.0], [747.49762, 316.0], [748.49823, 98.0], [834.526672, 92.0], [880.969421, 21.0], [978.736816, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 159.8609 Da; putative annotation: N/A; putative formula: S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.906000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328150", "EXTRACTSCAN": "6611", "SCANS": "6611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9801000000-4c84bbe95477fb13afbb"}, "peaks": [[59.012798, 762.0], [61.987099, 159.0], [63.198799, 78.0], [69.033401, 163.0], [71.012802, 482.0], [75.007698, 264.0], [85.028603, 123.0], [87.007797, 176.0], [89.023399, 999.0], [93.899101, 71.0], [97.028397, 449.0], [101.023102, 209.0], [104.034302, 132.0], [113.023399, 164.0], [115.920097, 83.0], [126.908401, 74.0], [129.018204, 275.0], [131.033798, 222.0], [141.018402, 286.0], [146.045197, 133.0], [146.081894, 316.0], [146.960403, 159.0], [149.044205, 85.0], [159.0289, 110.0], [168.754303, 110.0], [174.954407, 386.0], [177.039795, 148.0], [178.948303, 326.0], [191.056702, 117.0], [309.045013, 126.0], [309.080994, 634.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one (delta mass: 276.121 Da; putative annotation: N/A; putative formula: C12H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:11127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328151", "EXTRACTSCAN": "6612", "SCANS": "6612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3549000000-ee7c43501e1a31dc772e"}, "peaks": [[59.013401, 22.0], [71.013298, 12.0], [83.050003, 370.0], [84.053299, 21.0], [91.913696, 12.0], [93.0345, 74.0], [109.029602, 50.0], [112.985802, 31.0], [113.060997, 28.0], [121.029602, 378.0], [122.032997, 27.0], [127.0765, 50.0], [135.081406, 17.0], [137.060699, 19.0], [189.092102, 97.0], [190.095398, 13.0], [197.118301, 14.0], [205.086899, 523.0], [206.090195, 54.0], [249.149704, 12.0], [253.092407, 12.0], [305.1763, 22.0], [311.128815, 999.0], [312.132294, 228.0], [313.13559, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Jasminoside N (delta mass: 84.0211 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:11354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328152", "EXTRACTSCAN": "6613", "SCANS": "6613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nvr-6900000000-f625298a471faf4c1eff"}, "peaks": [[54.301498, 27.0], [59.013199, 525.0], [61.987701, 49.0], [68.463699, 26.0], [69.033798, 27.0], [70.017097, 30.0], [70.4422, 29.0], [71.013298, 646.0], [73.028999, 136.0], [80.425201, 27.0], [83.013298, 34.0], [85.029099, 180.0], [87.0084, 58.0], [87.263802, 28.0], [89.024101, 999.0], [91.914497, 39.0], [94.242302, 26.0], [99.008698, 64.0], [101.0242, 846.0], [102.027603, 45.0], [103.533897, 26.0], [112.985603, 315.0], [113.024399, 408.0], [119.034897, 417.0], [122.925102, 27.0], [125.024399, 229.0], [131.034805, 101.0], [143.034698, 139.0], [144.823303, 27.0], [149.045593, 40.0], [150.032196, 34.0], [159.029694, 33.0], [161.045502, 318.0], [165.055801, 196.0], [169.014099, 226.0], [170.017593, 40.0], [179.056, 602.0], [180.059204, 50.0], [195.066193, 85.0], [221.066803, 175.0], [249.100204, 31.0], [252.188599, 33.0], [284.029297, 35.0], [300.999115, 54.0], [306.091095, 38.0], [306.247894, 32.0], [315.766205, 29.0], [321.113312, 109.0], [354.005493, 29.0], [399.691406, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 250.1049 Da; putative annotation: N/A; putative formula: C10H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:10740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328153", "EXTRACTSCAN": "6614", "SCANS": "6614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7938000000-eaf9a9fff104d53045f3"}, "peaks": [[54.674198, 16.0], [59.013302, 158.0], [67.755096, 17.0], [71.013496, 136.0], [73.028999, 55.0], [74.539597, 16.0], [83.050003, 354.0], [85.029198, 33.0], [87.044899, 50.0], [89.0242, 165.0], [91.912003, 35.0], [91.914902, 28.0], [93.034401, 71.0], [95.013603, 21.0], [98.7789, 16.0], [101.0243, 121.0], [101.060799, 65.0], [109.029404, 46.0], [112.145302, 16.0], [112.985603, 52.0], [113.024498, 63.0], [119.035004, 65.0], [121.029602, 332.0], [122.032898, 30.0], [122.037102, 18.0], [125.0243, 79.0], [143.035004, 36.0], [161.045593, 69.0], [162.858704, 20.0], [167.329407, 21.0], [169.014206, 170.0], [170.017807, 28.0], [176.385101, 17.0], [179.056, 48.0], [181.937103, 18.0], [189.092102, 105.0], [205.086899, 468.0], [206.090393, 65.0], [208.4897, 23.0], [234.829193, 17.0], [257.312592, 19.0], [300.998901, 22.0], [311.128815, 999.0], [311.147186, 26.0], [312.132111, 224.0], [321.688507, 21.0], [379.587006, 22.0], [404.896301, 19.0], [427.099609, 19.0], [447.259399, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.0316 Da; putative annotation: N/A; putative formula: C11H16N2O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:8425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328154", "EXTRACTSCAN": "6615", "SCANS": "6615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5904000000-1a1af0d9041a314f0433"}, "peaks": [[59.013199, 436.0], [63.176899, 74.0], [65.272903, 67.0], [69.759201, 77.0], [71.013298, 558.0], [72.851196, 73.0], [75.954597, 81.0], [83.9869, 79.0], [85.209999, 75.0], [89.024002, 999.0], [90.4422, 77.0], [91.751297, 75.0], [91.914001, 119.0], [101.0242, 582.0], [113.024399, 343.0], [116.928596, 241.0], [119.034897, 477.0], [123.008698, 87.0], [125.024399, 316.0], [127.421402, 79.0], [131.034195, 79.0], [137.0242, 108.0], [138.538696, 79.0], [143.035004, 198.0], [151.003693, 194.0], [151.402893, 77.0], [161.045502, 169.0], [163.003494, 97.0], [165.019196, 107.0], [169.014099, 325.0], [178.998398, 398.0], [179.055893, 243.0], [180.273697, 88.0], [184.666901, 84.0], [197.028107, 181.0], [205.123093, 141.0], [205.159195, 87.0], [299.019409, 135.0], [300.999298, 151.0], [316.022003, 680.0], [317.029785, 829.0], [318.032715, 137.0], [320.96109, 97.0], [385.186401, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:5 (delta mass: 82.0123 Da; putative annotation: N/A; putative formula: C3H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.547000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_10.111:scan:1275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328155", "EXTRACTSCAN": "6616", "SCANS": "6616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0000000090-4c9b1ddda2c5a63a8728"}, "peaks": [[241.013, 24.0], [281.248688, 37.0], [303.233398, 36.0], [417.241913, 26.0], [579.296387, 37.0], [883.539185, 999.0], [965.540527, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 202.0483 Da; putative annotation: N/A; putative formula: C9H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328156", "EXTRACTSCAN": "6617", "SCANS": "6617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-8913000000-371ebe80487ee0412a20"}, "peaks": [[53.1031, 110.0], [59.012901, 999.0], [61.111, 110.0], [61.987499, 159.0], [67.4748, 95.0], [71.012802, 630.0], [73.015999, 96.0], [73.028397, 306.0], [75.007599, 203.0], [85.028397, 127.0], [86.8312, 112.0], [87.007599, 355.0], [88.039299, 130.0], [89.023499, 609.0], [97.028603, 251.0], [101.023598, 518.0], [101.720001, 124.0], [105.212502, 109.0], [113.0233, 381.0], [113.070801, 141.0], [114.055099, 780.0], [115.002197, 177.0], [125.629997, 119.0], [127.050102, 354.0], [128.034302, 260.0], [129.054504, 110.0], [131.034302, 174.0], [133.401398, 111.0], [141.018494, 169.0], [143.033997, 127.0], [147.029907, 109.0], [154.013306, 336.0], [159.065399, 109.0], [161.0448, 395.0], [208.109207, 118.0], [211.107498, 187.0], [226.118393, 148.0], [237.222107, 105.0], [249.098801, 191.0], [306.194489, 146.0], [336.447906, 112.0], [337.183289, 146.0], [337.225494, 236.0], [381.134003, 418.0], [381.17691, 355.0], [381.221588, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 356.111 Da; putative annotation: N/A; putative formula: C19H21N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:10150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328157", "EXTRACTSCAN": "6618", "SCANS": "6618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7659000000-ee7f5fd5ba0781642c6e"}, "peaks": [[50.9543, 52.0], [53.8778, 49.0], [60.398399, 46.0], [60.399899, 62.0], [66.989899, 56.0], [71.471397, 76.0], [71.633499, 60.0], [75.480904, 56.0], [76.092903, 62.0], [83.049698, 228.0], [85.314903, 61.0], [86.563904, 66.0], [88.2911, 65.0], [91.629997, 52.0], [101.011101, 67.0], [103.007401, 70.0], [110.919098, 69.0], [121.029404, 253.0], [125.024399, 88.0], [129.154907, 71.0], [145.627396, 63.0], [156.039505, 66.0], [157.493698, 63.0], [169.014801, 76.0], [179.071396, 79.0], [205.086807, 691.0], [206.090195, 87.0], [327.123993, 999.0], [328.127808, 181.0], [343.832306, 74.0], [424.305908, 86.0], [602.360413, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 163.0637 Da; putative annotation: N/A; putative formula: C9H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_C:scan:705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328158", "EXTRACTSCAN": "6619", "SCANS": "6619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-418b2ab09db8a5ceb395"}, "peaks": [[57.033901, 39.0], [59.013199, 187.0], [71.013199, 86.0], [72.992401, 10.0], [73.028702, 20.0], [75.008202, 85.0], [85.028999, 425.0], [87.0084, 54.0], [89.023903, 27.0], [95.013496, 160.0], [99.008499, 125.0], [103.003601, 47.0], [113.024399, 814.0], [114.027603, 31.0], [115.003799, 42.0], [117.019203, 52.0], [129.019501, 43.0], [139.896698, 59.0], [157.014206, 11.0], [162.056107, 999.0], [163.059494, 63.0], [175.025101, 127.0], [252.055099, 70.0], [277.081207, 12.0], [296.046295, 56.0], [338.088409, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 138.0682 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Fa:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328159", "EXTRACTSCAN": "6620", "SCANS": "6620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-7900000000-b7442805a8fcf165be10"}, "peaks": [[55.018002, 12.0], [57.033699, 51.0], [59.013, 258.0], [71.0131, 150.0], [72.992401, 51.0], [73.028801, 30.0], [75.008102, 166.0], [83.013397, 15.0], [85.028999, 562.0], [86.032402, 16.0], [87.008301, 83.0], [89.024002, 66.0], [93.034302, 23.0], [95.013496, 194.0], [96.959702, 40.0], [99.008499, 211.0], [101.024101, 21.0], [103.003502, 69.0], [107.050301, 20.0], [111.008598, 17.0], [113.024399, 999.0], [114.027702, 39.0], [115.0037, 56.0], [117.019203, 92.0], [119.050102, 95.0], [129.019302, 67.0], [131.034897, 15.0], [137.024399, 124.0], [137.060699, 458.0], [138.064499, 24.0], [151.039795, 18.0], [152.917892, 14.0], [157.014297, 21.0], [175.024796, 125.0], [180.912506, 12.0], [193.035294, 30.0], [313.093109, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 152.0838 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328160", "EXTRACTSCAN": "6621", "SCANS": "6621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ims-6912000000-95c49a5df17e0487e42b"}, "peaks": [[57.033798, 61.0], [59.013199, 253.0], [71.013199, 120.0], [72.992302, 36.0], [73.028801, 19.0], [75.008202, 176.0], [79.956703, 38.0], [80.964798, 20.0], [85.029099, 559.0], [87.008301, 78.0], [89.024002, 65.0], [95.013603, 166.0], [96.960098, 68.0], [99.008499, 196.0], [101.024399, 16.0], [103.003502, 64.0], [111.008797, 41.0], [113.024399, 999.0], [114.027901, 20.0], [115.003502, 38.0], [116.017601, 81.0], [117.0196, 112.0], [124.007401, 66.0], [129.019394, 90.0], [145.014603, 22.0], [151.0401, 111.0], [151.076401, 550.0], [152.079605, 38.0], [157.014496, 35.0], [162.056503, 54.0], [175.024704, 143.0], [177.010498, 59.0], [177.093201, 17.0], [178.0168, 51.0], [179.016907, 15.0], [218.013, 86.0], [234.969299, 41.0], [242.012604, 70.0], [246.008408, 164.0], [247.0121, 81.0], [264.01889, 40.0], [283.083313, 49.0], [297.970703, 43.0], [325.964996, 100.0], [326.068909, 71.0], [326.149689, 89.0], [326.968903, 48.0], [327.071686, 39.0], [327.1091, 360.0], [327.148499, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 381.0876 Da; putative annotation: N/A; putative formula: C19H16N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_U:scan:698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328161", "EXTRACTSCAN": "6622", "SCANS": "6622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2900000000-001b85c0a37422253ff4"}, "peaks": [[57.033901, 11.0], [59.013199, 96.0], [71.0131, 38.0], [74.0242, 38.0], [75.008102, 58.0], [85.029198, 329.0], [87.008301, 27.0], [95.013603, 129.0], [99.0084, 74.0], [103.003502, 73.0], [113.024597, 999.0], [114.027802, 30.0], [115.003899, 13.0], [117.019302, 34.0], [121.029602, 968.0], [122.032898, 14.0], [129.019104, 30.0], [162.056396, 32.0], [175.024902, 310.0], [192.067505, 12.0], [214.055603, 12.0], [242.013199, 44.0], [256.064514, 11.0], [258.044098, 13.0], [297.06131, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 272.1988 Da; putative annotation: N/A; putative formula: C15H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328162", "EXTRACTSCAN": "6623", "SCANS": "6623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9210500000-427ba9289e9f5dc4b5a1"}, "peaks": [[50.140202, 51.0], [55.017601, 27.0], [57.033199, 31.0], [59.012501, 529.0], [71.008499, 24.0], [71.012497, 504.0], [72.9916, 33.0], [73.028099, 135.0], [75.613503, 22.0], [82.248802, 21.0], [83.012199, 29.0], [85.028099, 137.0], [87.007301, 34.0], [87.043701, 25.0], [89.023201, 161.0], [93.032997, 26.0], [94.776199, 23.0], [95.012398, 38.0], [99.006897, 26.0], [101.023102, 198.0], [113.023102, 127.0], [119.033302, 95.0], [137.023605, 25.0], [141.619202, 27.0], [161.043503, 48.0], [179.054794, 34.0], [269.498413, 24.0], [289.201691, 280.0], [320.245911, 24.0], [341.066315, 49.0], [451.117889, 39.0], [451.185699, 40.0], [451.254303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179753-02_C31H40O16_(1S,4aR,5S,7aS)-5-({6-Deoxy-4-O-[(2E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoyl]-alpha-L-mannopyranosyl}oxy)-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-1-yl beta-D-glucopyranoside (delta mass: 668.2291 Da; putative annotation: N/A; putative formula: C35H40O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1335.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_GA2_01_8450:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328163", "EXTRACTSCAN": "6624", "SCANS": "6624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0930004000-b35e43ebce113fade955"}, "peaks": [[89.0252, 16.0], [113.029404, 19.0], [119.033203, 14.0], [119.054398, 13.0], [121.029099, 13.0], [133.027802, 34.0], [134.037094, 252.0], [135.043594, 62.0], [147.044601, 21.0], [149.059402, 66.0], [160.017197, 15.0], [161.020203, 16.0], [161.041306, 10.0], [163.036407, 16.0], [165.055099, 339.0], [166.062302, 14.0], [175.035995, 14.0], [177.018707, 27.0], [177.055099, 15.0], [178.028702, 67.0], [179.0578, 13.0], [191.072495, 14.0], [192.043106, 107.0], [193.050003, 999.0], [194.052902, 26.0], [207.0672, 177.0], [220.037903, 41.0], [235.060806, 303.0], [236.069305, 14.0], [264.070709, 41.0], [279.088013, 264.0], [280.090088, 16.0], [339.110687, 17.0], [487.158997, 14.0], [488.166412, 11.0], [667.223999, 904.0], [668.227783, 162.0], [669.237671, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3.beta.,5.alpha.,9.Xi.)-3-((2-O-Hexopyranosylhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide (delta mass: 744.3956 Da; putative annotation: N/A; putative formula: C39H60N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1441.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8498:scan:322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328164", "EXTRACTSCAN": "6625", "SCANS": "6625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0201029000-0a50bd9f12e8a1e73a4a"}, "peaks": [[85.030701, 12.0], [89.027, 10.0], [99.006203, 14.0], [101.024803, 86.0], [102.956299, 10.0], [113.026299, 28.0], [119.034798, 28.0], [125.025703, 28.0], [129.020004, 17.0], [143.030197, 16.0], [149.045898, 11.0], [159.0289, 28.0], [161.045395, 103.0], [162.055801, 10.0], [221.071899, 40.0], [233.042694, 12.0], [248.108307, 11.0], [265.073608, 21.0], [309.221405, 11.0], [341.1073, 13.0], [357.004608, 12.0], [373.240601, 141.0], [374.242096, 36.0], [387.224396, 14.0], [400.076508, 11.0], [501.961914, 11.0], [517.192688, 12.0], [533.282471, 15.0], [535.134094, 12.0], [535.290283, 144.0], [536.297119, 56.0], [549.265015, 19.0], [567.279785, 13.0], [695.325012, 19.0], [696.344177, 10.0], [697.346375, 999.0], [697.979675, 12.0], [698.355286, 157.0], [699.344116, 34.0], [860.257874, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309370 Pumiloside (delta mass: 1025.3932 Da; putative annotation: N/A; putative formula: C54H59N9O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1536.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_GG5_01_8440:scan:288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328165", "EXTRACTSCAN": "6626", "SCANS": "6626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0140090000-346128bec46080c3d163"}, "peaks": [[183.054703, 129.0], [184.056793, 13.0], [279.075287, 508.0], [280.078888, 72.0], [331.1091, 50.0], [332.109711, 11.0], [511.171997, 999.0], [512.174622, 210.0], [513.178528, 35.0], [1023.348389, 12.0], [1024.355713, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 204.0106 Da; putative annotation: N/A; putative formula: C8H4N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328166", "EXTRACTSCAN": "6627", "SCANS": "6627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9501000000-744d6fde128f7b6c1bbc"}, "peaks": [[55.019001, 56.0], [57.034599, 44.0], [58.0061, 83.0], [59.0051, 11.0], [59.013901, 999.0], [59.021099, 15.0], [69.034599, 20.0], [71.002098, 12.0], [71.014, 865.0], [71.017403, 16.0], [72.993202, 139.0], [73.029701, 47.0], [75.008904, 11.0], [83.013901, 61.0], [84.021599, 10.0], [85.029701, 328.0], [87.009003, 60.0], [89.018097, 15.0], [89.024597, 808.0], [95.014099, 60.0], [97.0299, 31.0], [99.008797, 25.0], [101.024597, 653.0], [113.024498, 573.0], [119.035103, 454.0], [125.024696, 25.0], [131.035294, 62.0], [143.035095, 112.0], [149.0457, 42.0], [161.045303, 89.0], [179.050598, 233.0], [212.426895, 28.0], [221.046097, 314.0], [235.056503, 14.0], [247.051407, 13.0], [275.03949, 12.0], [304.824707, 36.0], [383.066498, 402.0], [383.123688, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCG-208508 CollisionEnergy:102040 (delta mass: 464.0967 Da; putative annotation: N/A; putative formula: C32H17O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S3p:scan:3071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328167", "EXTRACTSCAN": "6628", "SCANS": "6628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0003900000-494388fe09c96c9230f0"}, "peaks": [[151.002808, 12.0], [178.997803, 10.0], [271.024689, 15.0], [300.027588, 261.0], [301.034912, 145.0], [462.767914, 13.0], [463.088715, 999.0], [464.091492, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 193.0665 Da; putative annotation: N/A; putative formula: CH7N9O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048154TP36_2Philic_P3A11_01_14249:scan:4286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328168", "EXTRACTSCAN": "6629", "SCANS": "6629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-1931020000-f604f9d9957f9641b4c7"}, "peaks": [[15.9607, 36.0], [41.998299, 70.0], [44.998001, 69.0], [74.007103, 140.0], [75.003601, 40.0], [92.057999, 61.0], [117.034599, 87.0], [117.997902, 50.0], [127.088402, 336.0], [127.162201, 36.0], [128.091904, 60.0], [134.0625, 39.0], [149.057907, 83.0], [158.060806, 252.0], [163.042603, 39.0], [168.115997, 65.0], [170.097595, 61.0], [174.057098, 70.0], [178.050903, 48.0], [183.983002, 37.0], [191.531693, 45.0], [192.049393, 999.0], [193.055405, 71.0], [196.994598, 47.0], [208.046906, 69.0], [211.121201, 41.0], [212.123398, 41.0], [215.041, 39.0], [232.100006, 66.0], [236.038895, 510.0], [237.044907, 73.0], [255.113602, 40.0], [286.156799, 45.0], [289.116486, 82.0], [290.463409, 34.0], [321.088287, 37.0], [331.940704, 35.0], [333.090393, 57.0], [348.945709, 57.0], [350.151794, 70.0], [355.132111, 57.0], [384.247711, 44.0], [409.841492, 48.0], [412.821899, 39.0], [452.820404, 40.0], [488.941101, 38.0], [508.882111, 44.0], [510.899902, 118.0], [526.081909, 48.0], [526.167603, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 354.1311 Da; putative annotation: N/A; putative formula: C17H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:8542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328169", "EXTRACTSCAN": "6630", "SCANS": "6630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lyc-7931000000-80cd81b868e7e4497807"}, "peaks": [[53.197498, 51.0], [57.324402, 52.0], [58.004299, 73.0], [59.0131, 482.0], [60.704498, 61.0], [65.460999, 77.0], [71.013298, 459.0], [73.760002, 63.0], [80.263603, 70.0], [85.029198, 112.0], [89.024002, 999.0], [101.0242, 117.0], [113.024399, 89.0], [124.927597, 69.0], [125.0243, 107.0], [131.035202, 249.0], [135.045395, 171.0], [141.749496, 86.0], [144.757401, 71.0], [149.045502, 189.0], [152.501404, 71.0], [161.024399, 625.0], [163.076508, 150.0], [163.446701, 73.0], [165.582993, 77.0], [169.014603, 112.0], [176.048004, 263.0], [177.097198, 72.0], [191.056107, 73.0], [191.071106, 416.0], [203.071198, 631.0], [203.271393, 68.0], [233.082199, 108.0], [240.586395, 78.0], [246.685806, 75.0], [292.257385, 74.0], [293.088287, 259.0], [309.113495, 104.0], [321.474396, 77.0], [344.389893, 82.0], [348.755188, 70.0], [355.119385, 196.0], [389.948212, 76.0], [438.019012, 93.0], [472.279907, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:1:scan:2029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328170", "EXTRACTSCAN": "6631", "SCANS": "6631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0930000000-ed0b8287ccec2735a7b0"}, "peaks": [[127.054802, 23.0], [142.065094, 40.0], [152.0504, 43.0], [153.057404, 10.0], [154.065704, 77.0], [170.060898, 16.0], [171.955795, 15.0], [172.076294, 999.0], [214.072693, 12.0], [216.066498, 357.0], [240.051605, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 661.6391 Da; putative annotation: N/A; putative formula: C43H83NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "840.695000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328171", "EXTRACTSCAN": "6632", "SCANS": "6632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6800003090-cc6f68d5fef81b251c44"}, "peaks": [[59.012501, 196.0], [71.012497, 147.0], [87.0075, 16.0], [89.023201, 387.0], [101.023201, 228.0], [113.0233, 119.0], [119.033897, 204.0], [131.033997, 33.0], [143.033997, 66.0], [149.044907, 29.0], [161.044601, 64.0], [179.055405, 193.0], [255.232697, 15.0], [366.344513, 19.0], [397.367493, 24.0], [660.628906, 354.0], [678.642822, 47.0], [753.531189, 29.0], [840.692322, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 342.2768 Da; putative annotation: N/A; putative formula: C20H38O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:4495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328172", "EXTRACTSCAN": "6633", "SCANS": "6633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9402080000-be0b744c7891c701cea6"}, "peaks": [[53.256401, 14.0], [55.017502, 35.0], [57.0331, 42.0], [57.927299, 59.0], [59.012501, 315.0], [71.012497, 264.0], [72.9916, 19.0], [73.028, 56.0], [83.012299, 33.0], [85.028, 120.0], [89.023003, 77.0], [95.012604, 18.0], [99.007599, 28.0], [101.023102, 138.0], [106.658897, 15.0], [108.020203, 39.0], [111.006897, 21.0], [113.022903, 82.0], [119.033401, 49.0], [159.028595, 15.0], [160.495697, 14.0], [161.044098, 54.0], [191.033401, 58.0], [201.148407, 64.0], [203.070602, 16.0], [211.580704, 14.0], [219.427704, 21.0], [359.279999, 249.0], [363.203186, 34.0], [468.009399, 16.0], [477.174988, 26.0], [491.323395, 18.0], [521.33252, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 307.0756 Da; putative annotation: N/A; putative formula: C10H18N3O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_98NEG:scan:5272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328173", "EXTRACTSCAN": "6634", "SCANS": "6634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3930000000-e5d0a07bdee64ed6279d"}, "peaks": [[75.0093, 25.0], [85.030098, 434.0], [87.009399, 27.0], [89.025101, 29.0], [95.014603, 192.0], [97.012497, 14.0], [99.009499, 85.0], [101.0252, 17.0], [103.004501, 46.0], [109.012604, 45.0], [113.024902, 999.0], [115.004501, 52.0], [117.020203, 32.0], [123.028397, 15.0], [129.020401, 30.0], [131.035995, 23.0], [133.015305, 27.0], [150.039505, 234.0], [152.028503, 328.0], [157.015594, 23.0], [175.026306, 272.0], [193.037094, 131.0], [229.056107, 17.0], [230.059494, 14.0], [262.048798, 750.0], [482.072205, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 318.2187 Da; putative annotation: N/A; putative formula: C14H31N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El2243_4:scan:3418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328174", "EXTRACTSCAN": "6635", "SCANS": "6635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3709100000-96ee8221253ee01f2a95"}, "peaks": [[59.012798, 40.0], [68.994499, 15.0], [71.012901, 40.0], [72.991798, 10.0], [75.007698, 37.0], [78.957901, 26.0], [79.300499, 13.0], [79.306, 12.0], [85.028397, 156.0], [87.0075, 15.0], [89.023102, 13.0], [95.012604, 51.0], [99.007698, 59.0], [103.002602, 36.0], [112.984497, 36.0], [113.0233, 491.0], [114.026497, 14.0], [115.001999, 16.0], [117.018097, 27.0], [129.018097, 19.0], [157.013107, 13.0], [171.005493, 12.0], [175.023804, 211.0], [175.041, 10.0], [176.028397, 11.0], [317.211609, 999.0], [317.327515, 10.0], [318.214996, 109.0], [492.275909, 25.0], [493.241302, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 450.3344 Da; putative annotation: N/A; putative formula: C27H46O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_1:scan:3714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328175", "EXTRACTSCAN": "6636", "SCANS": "6636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-3700901000-500dfa6296d60fe32ca1"}, "peaks": [[59.012699, 45.0], [71.012703, 58.0], [72.991798, 15.0], [75.007401, 33.0], [85.028297, 191.0], [87.0075, 14.0], [89.023102, 18.0], [95.012604, 63.0], [99.007698, 59.0], [103.002502, 53.0], [112.336899, 11.0], [112.984299, 26.0], [113.023201, 651.0], [114.026604, 11.0], [115.002403, 14.0], [117.018204, 31.0], [129.018402, 26.0], [133.012802, 12.0], [157.013199, 11.0], [175.023697, 380.0], [176.026794, 13.0], [193.034103, 33.0], [222.042694, 17.0], [383.295013, 25.0], [401.305298, 154.0], [402.308594, 19.0], [419.315613, 147.0], [420.318787, 19.0], [449.178894, 10.0], [449.326294, 999.0], [450.329498, 128.0], [624.380981, 11.0], [625.35968, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 203.9607 Da; putative annotation: N/A; putative formula: C4H4N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-WM_n:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328176", "EXTRACTSCAN": "6637", "SCANS": "6637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1509000000-75652dabdfe825b13982"}, "peaks": [[84.430199, 18.0], [89.023399, 175.0], [101.023499, 62.0], [101.434898, 18.0], [107.054802, 19.0], [112.985001, 38.0], [113.023499, 64.0], [119.034103, 85.0], [134.562607, 17.0], [135.030807, 35.0], [136.217407, 21.0], [143.034195, 54.0], [161.0448, 69.0], [179.055206, 267.0], [202.687897, 18.0], [210.723099, 18.0], [214.240997, 19.0], [254.679794, 20.0], [305.043915, 46.0], [341.060699, 46.0], [341.108307, 999.0], [363.089691, 152.0], [431.075806, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 192.0217 Da; putative annotation: N/A; putative formula: C5H10N2O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:3365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328177", "EXTRACTSCAN": "6638", "SCANS": "6638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0109000000-5e60a55ca667ce60aae0"}, "peaks": [[96.968697, 64.0], [191.019501, 208.0], [211.001404, 94.0], [323.014404, 115.0], [323.02771, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 44.0474 Da; putative annotation: N/A; putative formula: H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:11415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328178", "EXTRACTSCAN": "6639", "SCANS": "6639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-8941000000-0350f3d39ee3c8f0ebac"}, "peaks": [[55.511299, 36.0], [55.522202, 31.0], [56.938599, 36.0], [57.033901, 40.0], [59.0131, 43.0], [63.076, 34.0], [63.913502, 31.0], [65.7257, 33.0], [65.787697, 37.0], [67.297096, 42.0], [70.022499, 36.0], [70.162399, 37.0], [71.584, 38.0], [74.424896, 37.0], [75.517502, 36.0], [80.470398, 32.0], [83.049797, 836.0], [91.912498, 114.0], [95.050003, 53.0], [97.029198, 91.0], [109.065697, 42.0], [111.044998, 51.0], [121.065498, 39.0], [137.060699, 90.0], [151.076096, 43.0], [151.572906, 47.0], [159.0802, 40.0], [171.102402, 233.0], [172.106506, 44.0], [177.715607, 40.0], [185.118301, 141.0], [189.091995, 999.0], [190.2948, 42.0], [201.113403, 186.0], [209.118195, 51.0], [211.134293, 73.0], [223.134094, 56.0], [227.129105, 49.0], [235.134796, 45.0], [251.128006, 54.0], [265.145294, 45.0], [277.181396, 113.0], [295.133514, 227.0], [339.014801, 70.0], [339.181305, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 118.0182 Da; putative annotation: N/A; putative formula: C4H7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_4:scan:422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328179", "EXTRACTSCAN": "6640", "SCANS": "6640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-e639a51969a71ae4d4c9"}, "peaks": [[58.002399, 50.0], [59.010201, 335.0], [71.009697, 66.0], [72.9888, 31.0], [73.025299, 29.0], [83.009201, 23.0], [89.019501, 73.0], [99.0037, 24.0], [117.013603, 999.0], [117.049896, 22.0], [118.017097, 27.0], [207.042496, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 189.0236 Da; putative annotation: N/A; putative formula: C4H8N5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC75:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328180", "EXTRACTSCAN": "6641", "SCANS": "6641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9573000000-11ab69e7420c7fbc4658"}, "peaks": [[51.4799, 143.0], [59.0121, 176.0], [59.5802, 158.0], [66.069504, 163.0], [71.0121, 861.0], [72.139801, 185.0], [72.337097, 172.0], [89.023003, 758.0], [91.907898, 202.0], [96.741699, 171.0], [101.022697, 371.0], [113.022499, 208.0], [119.033501, 299.0], [120.611397, 161.0], [131.840302, 185.0], [161.045197, 203.0], [179.056107, 234.0], [204.4077, 176.0], [205.160797, 174.0], [215.821701, 219.0], [221.065796, 999.0], [249.061707, 868.0], [323.098297, 831.0], [341.109192, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 3'-monophosphate (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL27:scan:2941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328181", "EXTRACTSCAN": "6642", "SCANS": "6642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2098000000-fe6fe78eb5430530ee71"}, "peaks": [[78.959198, 178.0], [96.968498, 85.0], [110.033798, 26.0], [128.035904, 38.0], [129.046402, 12.0], [211.001007, 999.0], [214.091293, 15.0], [322.043793, 963.0], [360.105896, 27.0], [420.133301, 50.0], [420.157013, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acteoside (delta mass: 62.9964 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328182", "EXTRACTSCAN": "6643", "SCANS": "6643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0900005000-2b773e635dc861f6aa50"}, "peaks": [[92.949402, 16.0], [107.507301, 14.0], [113.023598, 76.0], [113.031502, 15.0], [133.028595, 55.0], [135.044403, 59.0], [161.008102, 22.0], [161.023407, 999.0], [162.027603, 27.0], [173.535004, 253.0], [173.554092, 116.0], [315.105988, 51.0], [319.177704, 19.0], [372.318695, 16.0], [461.165009, 116.0], [623.078125, 23.0], [623.197021, 880.0], [623.315186, 31.0], [624.198975, 77.0], [686.2547, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDA_n_1_4_1:scan:159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328183", "EXTRACTSCAN": "6644", "SCANS": "6644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-4900000000-d6c35145667ab85cfc19"}, "peaks": [[58.028599, 57.0], [67.017601, 12.0], [81.033203, 27.0], [82.028603, 322.0], [84.044197, 32.0], [84.989502, 368.0], [85.028099, 35.0], [92.0495, 106.0], [94.028702, 82.0], [95.012703, 15.0], [98.059898, 13.0], [107.036797, 16.0], [108.044403, 687.0], [108.9897, 87.0], [110.023598, 18.0], [110.060097, 48.0], [111.005302, 13.0], [111.044403, 14.0], [112.039398, 214.0], [112.0467, 18.0], [124.039398, 59.0], [126.055397, 48.0], [132.6633, 11.0], [136.039597, 999.0], [198.040604, 82.0], [266.0289, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl (delta mass: 452.1294 Da; putative annotation: N/A; putative formula: C25H24O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_RC5_01_3163:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328184", "EXTRACTSCAN": "6645", "SCANS": "6645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0920300000-b2b6a5feae6d393045dc"}, "peaks": [[81.0327, 26.0], [109.028999, 18.0], [125.024002, 299.0], [126.031097, 22.0], [137.024307, 999.0], [138.027405, 42.0], [139.157501, 12.0], [141.020004, 12.0], [145.028397, 53.0], [149.025208, 58.0], [150.035202, 51.0], [151.039993, 221.0], [159.0466, 16.0], [163.0466, 18.0], [163.091202, 12.0], [164.039398, 14.0], [165.019302, 18.0], [179.046906, 17.0], [188.0448, 19.0], [189.049698, 18.0], [209.061707, 18.0], [215.058594, 14.0], [229.050003, 28.0], [230.019104, 11.0], [235.038101, 19.0], [241.054504, 16.0], [245.041199, 16.0], [245.0802, 78.0], [268.093506, 12.0], [269.048187, 32.0], [271.06131, 226.0], [272.069, 15.0], [289.08429, 37.0], [312.065613, 13.0], [329.085114, 53.0], [366.110413, 14.0], [379.091095, 15.0], [418.127014, 12.0], [448.7612, 24.0], [451.125488, 586.0], [452.121887, 48.0], [569.138184, 30.0], [570.126526, 19.0], [583.142883, 11.0], [617.145874, 18.0], [655.203186, 11.0], [739.236084, 12.0], [901.24408, 21.0], [902.26532, 14.0], [903.238403, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2S,3S)-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol (delta mass: 478.1635 Da; putative annotation: N/A; putative formula: C20H26N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_GE4_01_3043:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328185", "EXTRACTSCAN": "6646", "SCANS": "6646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0938000000-2fbb28638f05f56bb740"}, "peaks": [[109.031601, 15.0], [124.624802, 13.0], [125.0252, 320.0], [137.0233, 149.0], [139.038803, 75.0], [146.037201, 33.0], [149.062302, 22.0], [151.093307, 25.0], [151.444794, 23.0], [157.067902, 17.0], [158.0298, 33.0], [163.064804, 43.0], [165.015594, 132.0], [165.140701, 12.0], [166.774704, 18.0], [167.033493, 113.0], [177.058807, 42.0], [179.031906, 79.0], [191.072693, 36.0], [203.030502, 42.0], [204.036407, 22.0], [215.070297, 39.0], [218.057907, 46.0], [219.063095, 245.0], [221.046997, 36.0], [227.040497, 24.0], [243.069199, 27.0], [245.048203, 26.0], [263.052094, 17.0], [305.065002, 999.0], [306.075012, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 116.084 Da; putative annotation: N/A; putative formula: C6H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_H:scan:890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328186", "EXTRACTSCAN": "6647", "SCANS": "6647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-7910000000-ecd282f29c136f372328"}, "peaks": [[57.033699, 70.0], [59.013, 374.0], [71.0131, 155.0], [72.992401, 64.0], [73.028801, 35.0], [75.008102, 102.0], [79.956902, 67.0], [80.964699, 51.0], [85.028999, 742.0], [86.032402, 23.0], [87.008301, 67.0], [89.024002, 54.0], [95.013496, 247.0], [96.959801, 25.0], [97.065804, 19.0], [99.008499, 188.0], [99.081299, 19.0], [101.0243, 44.0], [103.003502, 84.0], [111.081703, 22.0], [113.024399, 999.0], [114.027802, 28.0], [115.0037, 26.0], [115.0401, 21.0], [115.076401, 931.0], [116.079803, 41.0], [117.019302, 78.0], [124.007401, 56.0], [129.019196, 60.0], [129.092102, 102.0], [131.035095, 26.0], [139.113205, 18.0], [145.014206, 19.0], [165.128403, 23.0], [166.992706, 31.0], [175.024902, 92.0], [186.998901, 120.0], [187.134094, 52.0], [191.074799, 19.0], [193.035294, 62.0], [207.005402, 49.0], [223.100998, 65.0], [227.129807, 25.0], [255.160904, 19.0], [273.17099, 75.0], [290.169189, 29.0], [290.925293, 21.0], [291.089386, 28.0], [291.131714, 43.0], [291.181213, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 149.9851 Da; putative annotation: N/A; putative formula: CH2N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_10.111:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328187", "EXTRACTSCAN": "6648", "SCANS": "6648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1109000000-323ff3907c80e907e9df"}, "peaks": [[59.012901, 160.0], [60.0154, 25.0], [61.017601, 21.0], [89.023102, 44.0], [133.064194, 16.0], [135.071701, 16.0], [146.991592, 10.0], [183.010895, 67.0], [188.969193, 17.0], [197.028, 94.0], [248.104797, 37.0], [277.207306, 24.0], [295.232086, 25.0], [305.153198, 11.0], [305.170685, 15.0], [311.17041, 148.0], [311.189697, 18.0], [325.184692, 999.0], [328.200714, 11.0], [339.202789, 23.0], [390.237488, 214.0], [390.26651, 12.0], [415.193695, 17.0], [429.316498, 17.0], [475.251312, 32.0], [475.306702, 26.0], [475.339111, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 227.0164 Da; putative annotation: N/A; putative formula: C9H10NO2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328188", "EXTRACTSCAN": "6649", "SCANS": "6649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1091500000-38452d054824def4c969"}, "peaks": [[54.625999, 10.0], [54.8223, 11.0], [59.014, 24.0], [65.2715, 11.0], [68.892403, 10.0], [71.7005, 12.0], [72.993103, 31.0], [78.959099, 12.0], [80.965202, 28.0], [81.002403, 10.0], [85.029602, 12.0], [87.009003, 28.0], [88.375198, 11.0], [99.690399, 11.0], [111.045303, 17.0], [113.024597, 12.0], [134.233307, 13.0], [137.060699, 17.0], [152.319, 11.0], [153.056198, 10.0], [163.885498, 10.0], [179.070999, 10.0], [202.078796, 999.0], [203.082504, 136.0], [217.123703, 20.0], [235.135803, 18.0], [279.124695, 19.0], [285.484314, 12.0], [292.396515, 12.0], [297.097809, 12.0], [305.102997, 15.0], [323.113403, 43.0], [341.123688, 18.0], [347.115814, 12.0], [356.178314, 13.0], [367.102905, 36.0], [367.1409, 20.0], [385.111511, 45.0], [385.147797, 24.0], [393.085205, 13.0], [411.091187, 53.0], [411.131287, 32.0], [429.101593, 350.0], [429.139008, 298.0], [429.1763, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00163634-02![(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:6135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328189", "EXTRACTSCAN": "6650", "SCANS": "6650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001c-0190030000-8ad813538313557d3d83"}, "peaks": [[61.701302, 11.0], [79.249802, 13.0], [104.439499, 12.0], [104.737701, 12.0], [108.599403, 12.0], [109.452797, 12.0], [145.028702, 72.0], [147.392197, 11.0], [150.479401, 14.0], [150.929199, 11.0], [151.002701, 38.0], [154.4534, 13.0], [163.039505, 22.0], [202.545807, 12.0], [214.815399, 14.0], [227.034393, 19.0], [231.703003, 14.0], [255.029205, 68.0], [256.0383, 14.0], [257.044708, 20.0], [284.032288, 688.0], [285.0401, 999.0], [286.652008, 12.0], [303.5112, 39.0], [307.082092, 69.0], [316.912903, 13.0], [447.092194, 34.0], [585.262085, 15.0], [593.129272, 614.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328190", "EXTRACTSCAN": "6651", "SCANS": "6651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0910400000-28f49c4b00b2342582f1"}, "peaks": [[93.033096, 28.0], [98.023499, 22.0], [107.048798, 218.0], [111.055, 23.0], [112.026398, 30.0], [121.028297, 30.0], [127.050003, 80.0], [133.028107, 39.0], [140.021606, 290.0], [155.045197, 999.0], [156.031998, 29.0], [161.034607, 55.0], [169.039795, 25.0], [170.047607, 11.0], [173.034698, 14.0], [174.043106, 24.0], [178.086502, 13.0], [192.065903, 45.0], [214.048004, 24.0], [228.065002, 11.0], [245.093201, 79.0], [259.088989, 13.0], [275.115204, 39.0], [285.084015, 64.0], [301.093414, 14.0], [329.088989, 44.0], [437.146912, 815.0], [459.128998, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 282.1313 Da; putative annotation: N/A; putative formula: C11H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328191", "EXTRACTSCAN": "6652", "SCANS": "6652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-9a9dd7f0ed14bf305743"}, "peaks": [[67.952698, 22.0], [73.028801, 80.0], [76.496498, 21.0], [78.823097, 23.0], [81.215599, 18.0], [83.049599, 24.0], [88.387001, 23.0], [93.033897, 214.0], [99.0084, 45.0], [99.0448, 33.0], [107.669899, 22.0], [111.044502, 129.0], [137.024002, 90.0], [143.033707, 27.0], [148.746597, 71.0], [148.757401, 40.0], [153.745697, 23.0], [155.034393, 87.0], [173.045105, 999.0], [173.541794, 111.0], [174.048798, 44.0], [175.024994, 55.0], [181.738098, 19.0], [191.056702, 27.0], [321.558502, 24.0], [387.39679, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:2175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328192", "EXTRACTSCAN": "6653", "SCANS": "6653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-3c8770a47814365d10ef"}, "peaks": [[71.013, 43.0], [73.028702, 30.0], [85.028603, 39.0], [89.023399, 12.0], [97.028503, 25.0], [99.007797, 25.0], [101.023499, 174.0], [113.023399, 213.0], [125.0233, 20.0], [143.033798, 51.0], [159.028702, 93.0], [161.044296, 999.0], [161.058899, 18.0], [161.068695, 17.0], [162.047607, 18.0], [173.545303, 12.0], [179.0336, 20.0], [197.044296, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 59.9651 Da; putative annotation: N/A; putative formula: COS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_3_3:scan:2221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328193", "EXTRACTSCAN": "6654", "SCANS": "6654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2209000000-0a6423652b1cd5ed5390"}, "peaks": [[59.014999, 94.0], [71.013802, 120.0], [78.962196, 109.0], [89.023804, 125.0], [96.971802, 40.0], [101.024902, 31.0], [113.0242, 43.0], [119.035698, 122.0], [143.036697, 73.0], [179.056198, 246.0], [313.101898, 740.0], [341.112213, 999.0], [357.085999, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2,7-Dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_3:scan:708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328194", "EXTRACTSCAN": "6655", "SCANS": "6655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1390000000-6d0824de17c91592f4a7"}, "peaks": [[93.033096, 217.0], [135.044098, 13.0], [137.023193, 308.0], [161.096405, 89.0], [179.034103, 66.0], [205.086899, 13.0], [263.128906, 132.0], [265.107788, 14.0], [281.139496, 999.0], [331.115997, 11.0], [349.126709, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 282.1837 Da; putative annotation: N/A; putative formula: C17H30O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328195", "EXTRACTSCAN": "6656", "SCANS": "6656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9610000000-bdbb21ead6a235ea54f1"}, "peaks": [[51.326199, 18.0], [52.3988, 17.0], [52.952599, 17.0], [55.017601, 18.0], [57.033199, 98.0], [58.004601, 21.0], [59.009602, 43.0], [59.012501, 588.0], [63.087898, 19.0], [71.012398, 340.0], [72.020302, 25.0], [72.991699, 376.0], [73.028, 278.0], [75.007401, 123.0], [76.897697, 20.0], [78.636497, 22.0], [79.209, 20.0], [85.028, 757.0], [87.007401, 99.0], [89.023003, 194.0], [91.908096, 22.0], [94.831497, 21.0], [95.012398, 193.0], [99.007401, 164.0], [101.023003, 128.0], [103.002098, 227.0], [113.023003, 999.0], [115.002197, 53.0], [117.017998, 64.0], [127.0755, 27.0], [129.018204, 34.0], [131.033905, 130.0], [133.012802, 64.0], [135.043701, 27.0], [136.842102, 22.0], [138.4646, 23.0], [157.012894, 41.0], [163.038605, 25.0], [175.024002, 153.0], [178.538193, 25.0], [193.0345, 439.0], [209.154602, 90.0], [218.057693, 116.0], [223.1698, 40.0], [265.489807, 22.0], [299.092712, 244.0], [299.186707, 241.0], [475.123108, 57.0], [475.221191, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 61.9401 Da; putative annotation: N/A; putative formula: C26H38N8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0065_MX746106_negBA_71-071:scan:144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328196", "EXTRACTSCAN": "6657", "SCANS": "6657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-e55b7f51730a65e030e1"}, "peaks": [[121.048698, 316.0], [122.054199, 123.0], [134.024002, 16.0], [149.040894, 50.0], [164.066498, 999.0], [244.016693, 48.0], [244.035095, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00217 PE 40:7 (delta mass: 81.998 Da; putative annotation: N/A; putative formula: C4H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.522000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:12899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328197", "EXTRACTSCAN": "6658", "SCANS": "6658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1296000200-a9f1624e6e00fb688abd"}, "peaks": [[75.734901, 11.0], [78.957497, 169.0], [89.022598, 14.0], [96.967903, 17.0], [107.084503, 10.0], [110.974098, 36.0], [117.069397, 10.0], [121.100601, 13.0], [121.999702, 21.0], [140.009903, 159.0], [152.994003, 17.0], [168.041107, 12.0], [177.163498, 15.0], [191.178894, 11.0], [196.035995, 98.0], [214.046295, 10.0], [219.633896, 12.0], [229.194305, 63.0], [241.0103, 17.0], [249.184402, 15.0], [281.246399, 999.0], [282.250397, 30.0], [283.237, 257.0], [283.269806, 18.0], [284.243286, 11.0], [303.231903, 24.0], [305.246613, 241.0], [327.230988, 760.0], [328.235199, 32.0], [460.281006, 15.0], [478.290405, 96.0], [788.519226, 317.0], [789.521484, 28.0], [796.578674, 38.0], [870.534607, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 579.8547 Da; putative annotation: N/A; putative formula: C22H12O3S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:5713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328198", "EXTRACTSCAN": "6659", "SCANS": "6659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4923002000-6d544f311b0a8ceec792"}, "peaks": [[52.819199, 18.0], [59.012299, 107.0], [66.085602, 21.0], [66.847801, 18.0], [71.012398, 45.0], [75.007004, 50.0], [85.027802, 286.0], [89.993202, 22.0], [95.011902, 105.0], [99.007004, 105.0], [103.002197, 58.0], [110.939301, 79.0], [112.936302, 125.0], [113.022697, 999.0], [115.001099, 29.0], [117.017502, 38.0], [129.017502, 41.0], [175.022903, 368.0], [235.786102, 25.0], [272.113892, 24.0], [286.97049, 172.0], [288.968201, 218.0], [290.96579, 31.0], [322.947296, 137.0], [324.945312, 371.0], [326.944214, 103.0], [519.763184, 21.0], [672.879211, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 332.1823 Da; putative annotation: N/A; putative formula: C20H30P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328199", "EXTRACTSCAN": "6660", "SCANS": "6660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3569000000-be77881152e077a3a96a"}, "peaks": [[55.168598, 20.0], [59.0131, 51.0], [65.532501, 23.0], [71.013298, 37.0], [74.2705, 24.0], [76.2948, 23.0], [78.689201, 25.0], [83.049797, 280.0], [89.719299, 24.0], [94.582199, 24.0], [94.713501, 24.0], [109.029404, 81.0], [112.985603, 29.0], [121.029297, 310.0], [135.081604, 45.0], [144.171494, 29.0], [147.045197, 65.0], [157.585098, 33.0], [169.122894, 42.0], [179.071198, 54.0], [183.138901, 69.0], [205.0867, 683.0], [206.089905, 121.0], [218.100098, 29.0], [221.685898, 26.0], [240.320999, 25.0], [305.175415, 49.0], [319.804596, 35.0], [321.684601, 28.0], [327.123505, 999.0], [328.126801, 203.0], [435.792999, 26.0], [488.283997, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 176.0472 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:10086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328200", "EXTRACTSCAN": "6661", "SCANS": "6661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2966000000-d15a0a49ca4a15cb693b"}, "peaks": [[57.0336, 18.0], [59.0131, 27.0], [71.013, 23.0], [83.047096, 11.0], [83.049698, 302.0], [84.053001, 23.0], [89.023903, 18.0], [109.029297, 104.0], [121.029297, 381.0], [122.0327, 36.0], [134.037292, 61.0], [135.044998, 21.0], [147.044998, 120.0], [149.060501, 22.0], [160.016495, 81.0], [161.024506, 108.0], [169.013702, 13.0], [175.039795, 325.0], [176.042297, 28.0], [177.055893, 15.0], [179.034805, 23.0], [179.071198, 116.0], [180.0746, 13.0], [191.071198, 29.0], [193.050507, 123.0], [194.053802, 10.0], [203.035004, 60.0], [205.086899, 898.0], [206.090103, 115.0], [207.066101, 16.0], [217.0504, 58.0], [217.087204, 19.0], [219.102493, 11.0], [235.061295, 26.0], [327.123901, 999.0], [328.127197, 221.0], [329.130493, 14.0], [459.165192, 24.0], [460.168396, 11.0], [477.17691, 44.0], [478.178314, 11.0], [653.222778, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 352.1365 Da; putative annotation: N/A; putative formula: C12H20N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:10886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328201", "EXTRACTSCAN": "6662", "SCANS": "6662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3449000000-cfa7fdae90cc44641583"}, "peaks": [[59.013302, 18.0], [71.013397, 19.0], [73.028999, 13.0], [83.013496, 21.0], [83.049797, 295.0], [83.052299, 14.0], [84.053299, 14.0], [85.065498, 45.0], [89.0243, 16.0], [93.034401, 54.0], [101.0243, 26.0], [109.029404, 47.0], [113.024597, 41.0], [113.060997, 18.0], [113.972, 10.0], [115.040199, 15.0], [121.029503, 326.0], [121.033699, 20.0], [122.032997, 26.0], [169.014893, 16.0], [189.077194, 18.0], [189.091995, 72.0], [205.087006, 521.0], [206.090195, 75.0], [217.087296, 11.0], [235.446793, 10.0], [300.999786, 16.0], [311.111389, 16.0], [311.128906, 999.0], [312.132385, 243.0], [314.4953, 13.0], [339.972412, 10.0], [391.817596, 11.0], [404.457489, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 180.1165 Da; putative annotation: N/A; putative formula: C11H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El2243_25:scan:3189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328202", "EXTRACTSCAN": "6663", "SCANS": "6663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-3902000000-a679b1a8d2962dff9eff"}, "peaks": [[59.012699, 154.0], [68.994598, 77.0], [71.012802, 174.0], [72.987701, 17.0], [72.991997, 257.0], [73.028397, 59.0], [75.007698, 98.0], [85.028397, 252.0], [87.007797, 89.0], [89.0233, 175.0], [95.012398, 53.0], [99.0075, 72.0], [101.023399, 99.0], [102.092102, 13.0], [103.002403, 236.0], [103.038498, 17.0], [112.984497, 260.0], [113.0233, 857.0], [113.046303, 14.0], [114.026703, 24.0], [114.054802, 33.0], [115.002403, 46.0], [117.017998, 42.0], [127.0495, 13.0], [129.0186, 68.0], [130.0867, 16.0], [131.033905, 132.0], [133.013397, 57.0], [153.127396, 262.0], [157.013702, 55.0], [163.023605, 26.0], [175.023895, 175.0], [179.106705, 91.0], [193.034393, 986.0], [193.050095, 13.0], [194.037399, 35.0], [197.117401, 244.0], [198.121994, 21.0], [220.639404, 16.0], [228.988403, 56.0], [246.999496, 14.0], [248.995605, 96.0], [257.094208, 22.0], [269.001312, 41.0], [292.984314, 20.0], [332.975586, 12.0], [352.9841, 28.0], [372.151611, 21.0], [372.997711, 22.0], [373.149506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 313.1601 Da; putative annotation: N/A; putative formula: C9H23N5O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328203", "EXTRACTSCAN": "6664", "SCANS": "6664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9710000000-9d9930d49c70fda4968b"}, "peaks": [[57.787998, 109.0], [58.395199, 103.0], [59.013901, 999.0], [63.536098, 94.0], [66.769699, 98.0], [68.995697, 533.0], [70.855202, 95.0], [71.013802, 945.0], [73.029404, 332.0], [83.013901, 148.0], [85.029297, 462.0], [85.284401, 138.0], [89.0243, 641.0], [91.461899, 351.0], [101.0243, 656.0], [102.739098, 121.0], [112.985298, 201.0], [113.024597, 270.0], [115.559097, 134.0], [119.0504, 210.0], [119.683403, 136.0], [135.066406, 274.0], [147.239807, 142.0], [149.045898, 181.0], [161.045303, 295.0], [165.0923, 788.0], [166.095703, 595.0], [188.3936, 144.0], [288.979004, 161.0], [296.182404, 144.0], [297.119202, 389.0], [298.122986, 277.0], [315.180603, 302.0], [447.224701, 522.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 504.171 Da; putative annotation: N/A; putative formula: C30H33OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_29_HILICneg:scan:13924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328204", "EXTRACTSCAN": "6665", "SCANS": "6665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2310090000-7881bbd38b05eeae5833"}, "peaks": [[71.013901, 165.0], [72.017197, 20.0], [73.030602, 18.0], [85.029602, 39.0], [87.008797, 74.0], [89.024597, 295.0], [90.028, 28.0], [91.028503, 18.0], [91.650101, 16.0], [101.024597, 226.0], [102.028603, 24.0], [112.109299, 18.0], [113.024597, 134.0], [114.028099, 21.0], [119.035301, 66.0], [131.036896, 21.0], [143.035004, 46.0], [161.046097, 71.0], [179.056503, 307.0], [180.060303, 71.0], [181.060699, 32.0], [221.066696, 329.0], [222.069794, 108.0], [223.072403, 59.0], [341.110504, 46.0], [342.11441, 18.0], [360.272614, 19.0], [460.820404, 16.0], [503.035492, 38.0], [503.163086, 999.0], [504.166412, 768.0], [505.16861, 807.0], [506.174286, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 178.0625 Da; putative annotation: N/A; putative formula: C4H11N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-NEB12e:scan:5666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328205", "EXTRACTSCAN": "6666", "SCANS": "6666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kl-2910000000-4ae1f5df11cb6e73cc7e"}, "peaks": [[55.0173, 17.0], [57.033001, 58.0], [67.017197, 15.0], [71.012001, 33.0], [72.991402, 49.0], [73.027702, 35.0], [83.012001, 32.0], [84.019997, 17.0], [85.027802, 567.0], [92.191299, 13.0], [96.958298, 25.0], [99.007103, 23.0], [101.022598, 45.0], [111.007103, 999.0], [117.017502, 60.0], [119.048599, 25.0], [123.043602, 16.0], [129.0177, 228.0], [133.028198, 18.0], [147.028503, 22.0], [151.038498, 179.0], [154.996994, 189.0], [161.0439, 12.0], [163.038605, 35.0], [173.007706, 377.0], [191.018402, 500.0], [195.0289, 16.0], [205.034607, 121.0], [223.044998, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 97.9772 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4C:scan:1101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328206", "EXTRACTSCAN": "6667", "SCANS": "6667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2690000000-289f7ff44e3844ab6501"}, "peaks": [[54.163502, 46.0], [58.568001, 42.0], [67.588997, 44.0], [68.5979, 48.0], [68.616302, 45.0], [72.008499, 68.0], [73.054398, 48.0], [85.423798, 46.0], [85.689697, 51.0], [94.599197, 42.0], [110.739403, 53.0], [121.0289, 56.0], [122.036797, 80.0], [122.930397, 46.0], [127.890503, 52.0], [134.036606, 183.0], [135.044495, 129.0], [173.460098, 257.0], [179.920105, 52.0], [193.050003, 157.0], [210.066193, 68.0], [210.076904, 999.0], [226.498001, 45.0], [233.008896, 122.0], [237.548096, 48.0], [248.032196, 186.0], [248.9785, 47.0], [299.713715, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of bilobalide (delta mass: 326.1212 Da; putative annotation: N/A; putative formula: C12H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328207", "EXTRACTSCAN": "6668", "SCANS": "6668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0943000000-4888bfa1dd5ee778e238"}, "peaks": [[163.112503, 999.0], [165.128403, 34.0], [193.123795, 109.0], [207.104095, 39.0], [209.118698, 17.0], [219.102798, 15.0], [237.113403, 120.0], [251.092697, 341.0], [281.105499, 11.0], [325.092987, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 150.0411 Da; putative annotation: N/A; putative formula: C3H2N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328208", "EXTRACTSCAN": "6669", "SCANS": "6669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0339000000-0018e10741936424a504"}, "peaks": [[71.012604, 17.0], [85.027802, 22.0], [87.007599, 25.0], [100.038902, 16.0], [102.055099, 13.0], [113.023201, 74.0], [115.019402, 24.0], [131.034103, 14.0], [131.080994, 52.0], [145.060699, 15.0], [157.029907, 47.0], [166.028702, 62.0], [168.014206, 15.0], [168.997498, 15.0], [174.087494, 21.0], [175.040802, 60.0], [187.041595, 30.0], [217.0522, 90.0], [247.063995, 238.0], [290.087402, 37.0], [291.041199, 20.0], [306.09079, 48.0], [307.088013, 999.0], [413.110596, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 224.028 Da; putative annotation: N/A; putative formula: C5H8N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF76_NEG:scan:3789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328209", "EXTRACTSCAN": "6670", "SCANS": "6670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1917100000-c31631e591148de30557"}, "peaks": [[54.736301, 23.0], [71.013199, 44.0], [84.6717, 21.0], [89.023697, 87.0], [101.023499, 62.0], [104.718697, 21.0], [110.2659, 20.0], [111.171997, 19.0], [113.023499, 66.0], [119.034203, 38.0], [121.768204, 20.0], [127.195, 22.0], [131.649506, 19.0], [138.409698, 20.0], [141.009995, 41.0], [141.016098, 790.0], [143.033798, 30.0], [143.995697, 20.0], [173.464493, 28.0], [175.338699, 19.0], [177.369095, 22.0], [179.054901, 60.0], [213.958405, 22.0], [220.847794, 21.0], [223.018799, 85.0], [232.439697, 22.0], [269.095215, 26.0], [289.651001, 24.0], [341.107391, 999.0], [363.088989, 34.0], [423.110504, 149.0], [445.091705, 76.0], [475.470306, 23.0], [505.112915, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 63.8857 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run504:scan:1546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328210", "EXTRACTSCAN": "6671", "SCANS": "6671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0700900000-1ffffab90c3a5336bee9"}, "peaks": [[71.013802, 11.0], [83.050102, 69.0], [101.024399, 13.0], [109.029503, 26.0], [111.045197, 152.0], [113.024399, 19.0], [121.029602, 11.0], [123.045197, 252.0], [137.024399, 88.0], [155.035004, 245.0], [161.045593, 101.0], [169.014297, 23.0], [173.045502, 43.0], [201.990799, 10.0], [245.009293, 12.0], [273.097992, 17.0], [285.097992, 60.0], [317.087891, 60.0], [423.129303, 999.0], [423.157501, 13.0], [426.994598, 10.0], [441.140411, 11.0], [454.989288, 15.0], [469.135315, 69.0], [487.015503, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 200.0302 Da; putative annotation: N/A; putative formula: C5H8N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:1714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328211", "EXTRACTSCAN": "6672", "SCANS": "6672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-7489323000-cae23c101b8c0bbb333a"}, "peaks": [[55.018002, 11.0], [57.033501, 12.0], [59.0131, 174.0], [61.987499, 18.0], [68.994904, 12.0], [71.013, 194.0], [73.029099, 108.0], [83.013496, 45.0], [85.028702, 82.0], [87.008301, 19.0], [89.024002, 96.0], [93.034897, 13.0], [95.014297, 11.0], [97.029404, 16.0], [99.0084, 67.0], [100.9608, 10.0], [101.024101, 189.0], [106.042801, 42.0], [111.009499, 11.0], [112.985901, 15.0], [113.024597, 61.0], [115.040001, 15.0], [119.050903, 10.0], [125.0243, 38.0], [131.035202, 17.0], [134.606598, 11.0], [141.017197, 42.0], [149.060394, 10.0], [159.104294, 10.0], [165.018707, 19.0], [175.112793, 18.0], [177.092194, 17.0], [187.037399, 19.0], [191.108505, 15.0], [213.039795, 23.0], [213.089996, 56.0], [265.079315, 10.0], [299.164795, 890.0], [303.134613, 68.0], [321.146698, 999.0], [345.199493, 10.0], [370.774902, 14.0], [457.735687, 11.0], [461.220215, 213.0], [483.19989, 186.0], [593.265076, 363.0], [615.240417, 456.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 779.6701 Da; putative annotation: N/A; putative formula: C53H85N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "958.726000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_E_2_NEG_C18:scan:13023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328212", "EXTRACTSCAN": "6673", "SCANS": "6673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9600000000-c4bca7c0f856da61a627"}, "peaks": [[59.013599, 999.0], [71.013496, 525.0], [73.029503, 166.0], [83.930801, 141.0], [89.024101, 950.0], [101.0242, 616.0], [104.6614, 139.0], [113.024101, 410.0], [119.034897, 190.0], [131.035507, 142.0], [161.045807, 223.0], [173.573807, 119.0], [179.056595, 189.0], [378.376892, 164.0], [461.507111, 131.0], [628.646179, 152.0], [644.124512, 153.0], [786.8573, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 198.029 Da; putative annotation: N/A; putative formula: C8H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:5759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328213", "EXTRACTSCAN": "6674", "SCANS": "6674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-3717190000-f9fd802e6fdde706292c"}, "peaks": [[59.013199, 50.0], [71.013496, 86.0], [85.029198, 14.0], [89.024101, 261.0], [92.064903, 11.0], [92.07, 21.0], [101.024399, 181.0], [113.0243, 74.0], [119.035004, 72.0], [125.024498, 14.0], [129.352493, 11.0], [131.035095, 14.0], [143.034897, 23.0], [161.045502, 66.0], [179.056198, 438.0], [203.056702, 15.0], [221.067093, 79.0], [263.0755, 17.0], [281.087006, 35.0], [341.109009, 267.0], [358.797394, 10.0], [383.119507, 657.0], [413.128387, 29.0], [443.140594, 156.0], [503.160614, 75.0], [539.137878, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 190.0564 Da; putative annotation: N/A; putative formula: C10H10N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060052:scan:1045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328214", "EXTRACTSCAN": "6675", "SCANS": "6675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-efbcf5be25bd0029eda0"}, "peaks": [[131.529297, 12.0], [134.037292, 64.0], [149.060699, 37.0], [178.026993, 67.0], [193.050598, 999.0], [203.034805, 39.0], [207.065903, 17.0], [235.060898, 48.0], [351.098389, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 512.2994 Da; putative annotation: N/A; putative formula: C28H48O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328215", "EXTRACTSCAN": "6676", "SCANS": "6676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400013000-4dea34e34e2532331832"}, "peaks": [[55.465801, 85.0], [57.523899, 75.0], [59.012901, 693.0], [70.520897, 111.0], [71.013, 481.0], [72.992401, 210.0], [85.028999, 185.0], [89.024002, 492.0], [101.024101, 299.0], [102.670998, 92.0], [113.0243, 349.0], [115.942596, 94.0], [143.034897, 113.0], [179.055801, 226.0], [231.937103, 116.0], [488.146698, 111.0], [509.295105, 115.0], [523.242798, 123.0], [574.518372, 141.0], [671.348511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328216", "EXTRACTSCAN": "6677", "SCANS": "6677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-3290600000-18420a79ca33e5e8a206"}, "peaks": [[50.129101, 29.0], [52.7798, 29.0], [55.632702, 26.0], [59.014198, 265.0], [59.859001, 32.0], [71.014297, 119.0], [76.267403, 31.0], [85.030098, 29.0], [89.024803, 139.0], [89.955101, 29.0], [101.025002, 100.0], [106.450203, 31.0], [113.025299, 88.0], [119.035103, 37.0], [127.002296, 57.0], [128.255798, 29.0], [141.018097, 37.0], [153.055298, 39.0], [161.134796, 40.0], [168.960999, 36.0], [203.108994, 34.0], [205.124496, 112.0], [223.134995, 78.0], [227.106796, 52.0], [237.080505, 36.0], [243.100998, 232.0], [245.116302, 39.0], [249.113693, 41.0], [271.096313, 974.0], [287.120789, 188.0], [289.098114, 33.0], [407.168915, 146.0], [451.157288, 999.0], [484.854187, 37.0], [497.161591, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 912.5855 Da; putative annotation: N/A; putative formula: C52H72N12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1269.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:8323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328217", "EXTRACTSCAN": "6678", "SCANS": "6678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1009000000-18807430e7114885cff6"}, "peaks": [[67.801697, 54.0], [69.8312, 50.0], [89.208702, 48.0], [179.1091, 81.0], [234.280106, 45.0], [311.208893, 61.0], [313.218414, 99.0], [339.197113, 132.0], [357.208496, 999.0], [1172.771851, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085352:std_mix_all_neg_2_1uM:scan:1181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328218", "EXTRACTSCAN": "6679", "SCANS": "6679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0190000000-a2df19e0c600fe7a8754"}, "peaks": [[82.028297, 28.0], [86.0233, 10.0], [88.986801, 12.0], [106.064903, 15.0], [112.9841, 12.0], [122.021004, 15.0], [140.031693, 39.0], [150.091202, 23.0], [168.102097, 226.0], [194.081604, 75.0], [212.092499, 999.0], [234.074707, 892.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085352:std_mix_all_neg_3_100uM_ph2_2:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328219", "EXTRACTSCAN": "6680", "SCANS": "6680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0390000000-b8903830b65a9fa1d1e9"}, "peaks": [[82.028297, 29.0], [86.023102, 13.0], [106.064598, 16.0], [150.091293, 24.0], [168.102097, 228.0], [194.081406, 65.0], [212.092499, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 552.2226 Da; putative annotation: N/A; putative formula: C29H36N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096855_n:scan:1220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328220", "EXTRACTSCAN": "6681", "SCANS": "6681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ll0-4920000000-500500163f5ce8093dfc"}, "peaks": [[51.3717, 46.0], [55.559502, 45.0], [59.012402, 742.0], [71.012299, 314.0], [73.027901, 53.0], [78.515297, 47.0], [83.012398, 135.0], [89.023003, 412.0], [101.023003, 357.0], [113.023102, 210.0], [119.033699, 114.0], [135.116699, 75.0], [151.037704, 49.0], [153.018707, 140.0], [161.096603, 200.0], [168.041794, 999.0], [179.106903, 355.0], [181.050507, 106.0], [183.065399, 727.0], [185.081497, 58.0], [185.097198, 66.0], [191.035599, 60.0], [195.065598, 64.0], [197.324799, 54.0], [203.1073, 112.0], [205.087799, 65.0], [223.095505, 251.0], [229.087204, 108.0], [242.196793, 53.0], [247.098099, 109.0], [265.109589, 135.0], [268.175201, 55.0], [298.184509, 56.0], [379.638885, 60.0], [551.213623, 259.0], [584.364624, 56.0], [712.303528, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 61.8656 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "150.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:PLASMA_Frag_neg_NEG:scan:2396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328221", "EXTRACTSCAN": "6682", "SCANS": "6682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9000000000-bd934c596a102e9972b6"}, "peaks": [[57.033401, 98.0], [57.0336, 170.0], [57.033798, 221.0], [57.034, 171.0], [57.034199, 101.0], [58.005199, 51.0], [58.005402, 46.0], [59.012402, 73.0], [59.0126, 321.0], [59.012798, 656.0], [59.013, 999.0], [59.013199, 954.0], [59.013401, 608.0], [59.013699, 290.0], [59.013901, 99.0], [71.012604, 114.0], [71.012901, 216.0], [71.0131, 310.0], [71.013397, 271.0], [71.013702, 166.0], [71.014, 70.0], [72.992104, 48.0], [72.992401, 78.0], [72.992599, 86.0], [72.992897, 58.0], [83.012901, 61.0], [83.013199, 97.0], [83.013603, 100.0], [83.014, 65.0], [85.028999, 46.0], [89.023598, 52.0], [89.024002, 65.0], [89.024399, 49.0], [92.9263, 63.0], [92.926697, 233.0], [92.927101, 464.0], [92.927597, 698.0], [92.928001, 660.0], [92.928398, 416.0], [92.928802, 191.0], [92.929298, 56.0], [94.924301, 67.0], [94.924698, 95.0], [94.925201, 82.0], [94.925598, 49.0], [101.023399, 70.0], [101.023804, 117.0], [101.0243, 139.0], [101.024803, 100.0], [101.025299, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 132.0803 Da; putative annotation: N/A; putative formula: C7H8N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-1_neg:scan:3856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328222", "EXTRACTSCAN": "6683", "SCANS": "6683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-a69fc02c7a5e6e6b152f"}, "peaks": [[85.067299, 26.0], [113.0578, 11.0], [114.095596, 83.0], [116.068604, 15.0], [123.875099, 15.0], [130.087601, 39.0], [131.070908, 234.0], [131.087204, 27.0], [143.115799, 12.0], [158.082001, 999.0], [216.1474, 20.0], [260.133698, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 35.978 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:3776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328223", "EXTRACTSCAN": "6684", "SCANS": "6684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-1910000000-f2c5e6d38ce5f1a6d594"}, "peaks": [[92.049797, 316.0], [116.047997, 164.0], [142.063904, 241.0], [156.068802, 63.0], [183.089706, 274.0], [185.105301, 999.0], [229.101898, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 162.0789 Da; putative annotation: N/A; putative formula: C9H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Pexpansum+Cu_WT_neg:scan:1357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328224", "EXTRACTSCAN": "6685", "SCANS": "6685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00si-4930000000-938684560da4f59334a5"}, "peaks": [[57.033199, 140.0], [57.835899, 80.0], [59.012299, 171.0], [61.986801, 115.0], [71.012199, 203.0], [73.027802, 102.0], [75.007202, 403.0], [85.027802, 145.0], [85.095001, 87.0], [87.007301, 119.0], [87.043602, 131.0], [89.022903, 278.0], [89.489799, 87.0], [97.028099, 95.0], [99.007004, 127.0], [101.022903, 207.0], [111.0439, 98.0], [113.022903, 256.0], [115.001801, 84.0], [115.038696, 131.0], [123.030998, 111.0], [124.039101, 175.0], [124.498497, 82.0], [130.0858, 145.0], [131.0336, 846.0], [131.070297, 448.0], [136.039902, 99.0], [139.0383, 95.0], [146.960007, 359.0], [149.059601, 87.0], [152.021698, 90.0], [174.9552, 999.0], [193.750504, 93.0], [220.404999, 93.0], [243.171494, 359.0], [243.614899, 96.0], [248.186096, 99.0], [265.092407, 692.0], [267.136414, 119.0], [270.977112, 98.0], [281.113892, 141.0], [311.075592, 133.0], [311.123413, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 148.0892 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328225", "EXTRACTSCAN": "6686", "SCANS": "6686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07p0-9500000000-9b08b28194cb9a18fbe0"}, "peaks": [[51.1255, 16.0], [55.017899, 99.0], [57.033798, 181.0], [58.005001, 17.0], [58.325699, 16.0], [59.013, 681.0], [61.987499, 98.0], [67.018097, 72.0], [68.994797, 68.0], [69.033798, 29.0], [71.013199, 881.0], [72.016701, 16.0], [72.992401, 384.0], [73.028702, 38.0], [74.024101, 61.0], [75.008102, 186.0], [79.956802, 27.0], [83.013199, 34.0], [84.021103, 40.0], [85.028999, 782.0], [86.032303, 20.0], [87.0084, 217.0], [89.023903, 101.0], [92.080498, 33.0], [92.085602, 34.0], [95.013603, 200.0], [99.008598, 173.0], [101.422501, 19.0], [103.003601, 29.0], [105.003601, 16.0], [108.084702, 16.0], [111.009102, 19.0], [113.024399, 999.0], [114.028, 35.0], [115.003403, 72.0], [117.019302, 32.0], [120.684502, 16.0], [121.101997, 125.0], [122.105797, 23.0], [129.019501, 41.0], [133.014603, 73.0], [151.528503, 16.0], [163.075394, 20.0], [165.092102, 998.0], [166.095505, 115.0], [175.024994, 98.0], [258.514191, 18.0], [266.074097, 20.0], [341.196899, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 137.0595 Da; putative annotation: N/A; putative formula: C6H7N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328226", "EXTRACTSCAN": "6687", "SCANS": "6687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-9862000000-4d403b07eb2b8bb301f1"}, "peaks": [[50.955002, 20.0], [55.781101, 20.0], [59.2006, 23.0], [65.013802, 37.0], [66.923798, 24.0], [68.995003, 999.0], [75.0233, 121.0], [91.6427, 26.0], [92.084396, 116.0], [93.034103, 36.0], [107.049896, 29.0], [107.347198, 25.0], [109.142197, 26.0], [112.985703, 334.0], [121.029503, 239.0], [127.112602, 238.0], [127.129097, 28.0], [134.037201, 417.0], [136.051697, 49.0], [147.008301, 32.0], [233.153793, 30.0], [277.144287, 903.0], [278.121613, 27.0], [278.14859, 142.0], [319.132904, 342.0], [320.13739, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 116.0843 Da; putative annotation: N/A; putative formula: C6H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098339_n:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328227", "EXTRACTSCAN": "6688", "SCANS": "6688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9340000000-79a288b85b0c1c2142de"}, "peaks": [[51.336498, 43.0], [59.0098, 73.0], [59.012299, 571.0], [59.350498, 44.0], [63.315498, 49.0], [71.012398, 720.0], [71.0485, 59.0], [76.342598, 49.0], [83.178398, 47.0], [85.027901, 113.0], [87.007004, 86.0], [89.022797, 999.0], [91.024002, 46.0], [94.028603, 67.0], [96.958603, 118.0], [97.027901, 58.0], [99.0075, 64.0], [101.022697, 122.0], [103.353897, 58.0], [105.281998, 57.0], [113.023102, 141.0], [127.049896, 81.0], [131.033401, 164.0], [133.085907, 309.0], [133.942902, 57.0], [146.521698, 51.0], [149.044601, 154.0], [191.053894, 83.0], [197.044205, 108.0], [265.033813, 100.0], [265.072113, 569.0], [265.129486, 806.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Ecoli_delta_80_metabolomics_neg:scan:420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328228", "EXTRACTSCAN": "6689", "SCANS": "6689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1920000000-da8930a2da83334bad4c"}, "peaks": [[51.521801, 28.0], [51.526402, 38.0], [58.028801, 52.0], [74.023697, 243.0], [75.075897, 30.0], [84.466499, 30.0], [84.694504, 27.0], [86.023598, 106.0], [99.055099, 192.0], [101.736, 31.0], [108.893501, 35.0], [116.0345, 84.0], [125.034698, 340.0], [127.050301, 51.0], [128.034302, 824.0], [141.066406, 157.0], [143.045303, 999.0], [145.061005, 181.0], [146.045303, 126.0], [153.066193, 99.0], [160.006805, 305.0], [166.097595, 59.0], [167.045197, 76.0], [167.082001, 42.0], [177.035507, 67.0], [179.045105, 253.0], [185.055801, 170.0], [196.398407, 32.0], [204.948502, 41.0], [210.087601, 288.0], [221.087402, 70.0], [228.100403, 36.0], [242.077606, 38.0], [254.078598, 307.0], [272.089508, 327.0], [286.837708, 36.0], [288.065887, 62.0], [306.076904, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU080253 3-Methylbenzoic acid|M-Toluic acid (delta mass: 220.9596 Da; putative annotation: N/A; putative formula: CH-1N7O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix503_neg_CE90:scan:3811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328229", "EXTRACTSCAN": "6690", "SCANS": "6690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029l-4900000000-944ff7ba783ba98359c4"}, "peaks": [[65.002899, 12.0], [65.9981, 248.0], [81.034401, 101.0], [91.018898, 21.0], [92.026703, 17.0], [93.0345, 831.0], [95.001198, 20.0], [95.013802, 92.0], [95.030197, 347.0], [105.021797, 12.0], [108.021599, 311.0], [117.022003, 52.0], [117.0345, 40.0], [118.0298, 298.0], [119.013702, 11.0], [119.050102, 10.0], [120.009003, 134.0], [120.025497, 36.0], [123.008698, 19.0], [133.016907, 239.0], [135.045105, 999.0], [136.040298, 10.0], [137.040695, 37.0], [138.035706, 11.0], [139.019897, 27.0], [148.004105, 13.0], [159.045105, 55.0], [160.040298, 672.0], [161.040802, 22.0], [162.056, 124.0], [164.015503, 12.0], [175.056396, 45.0], [212.052002, 13.0], [213.035797, 15.0], [240.046204, 12.0], [282.057495, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 406.2947 Da; putative annotation: N/A; putative formula: C22H38N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:4616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328230", "EXTRACTSCAN": "6691", "SCANS": "6691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-ef5c77ad357fc833cb6f"}, "peaks": [[80.433701, 13.0], [86.601303, 15.0], [87.009697, 103.0], [92.5616, 14.0], [93.0354, 389.0], [95.128098, 14.0], [101.328903, 13.0], [119.051804, 20.0], [120.919296, 14.0], [132.716995, 15.0], [135.045593, 573.0], [137.024506, 999.0], [140.405502, 16.0], [161.855392, 15.0], [163.039398, 61.0], [179.033203, 585.0], [207.028702, 209.0], [229.013306, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Flutamide (delta mass: 276.0712 Da; putative annotation: N/A; putative formula: C9H16N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_500:scan:7203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328231", "EXTRACTSCAN": "6692", "SCANS": "6692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0190000000-d0aca4f8f92c30088be6"}, "peaks": [[55.167801, 26.0], [64.683197, 28.0], [78.705299, 27.0], [82.196198, 26.0], [91.910698, 32.0], [160.037796, 111.0], [182.006302, 69.0], [186.017502, 46.0], [190.012299, 35.0], [202.012299, 999.0], [202.031097, 60.0], [205.0233, 425.0], [206.007095, 50.0], [240.792999, 27.0], [275.064789, 513.0], [348.001495, 26.0], [517.287415, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxy-4-hydroxyphenylglycol sulfate (delta mass: 168.0272 Da; putative annotation: N/A; putative formula: C4H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328232", "EXTRACTSCAN": "6693", "SCANS": "6693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-1940000000-c7c7c066fdf7b00ea8b8"}, "peaks": [[56.1479, 33.0], [79.955803, 140.0], [89.807098, 40.0], [91.795097, 35.0], [96.958199, 35.0], [115.002899, 36.0], [128.566696, 37.0], [150.030899, 633.0], [165.054596, 999.0], [167.019806, 46.0], [181.069595, 43.0], [183.065598, 134.0], [193.730698, 44.0], [198.914307, 45.0], [203.000793, 90.0], [233.408005, 39.0], [237.770905, 40.0], [243.164307, 40.0], [263.023499, 767.0], [304.586914, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 180.1144 Da; putative annotation: N/A; putative formula: C11H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328233", "EXTRACTSCAN": "6694", "SCANS": "6694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9602000000-cab83d0c89ad89bf1765"}, "peaks": [[57.033199, 110.0], [57.925701, 84.0], [59.012501, 771.0], [64.427399, 85.0], [71.012398, 615.0], [72.991699, 773.0], [73.027901, 203.0], [75.007202, 227.0], [78.484596, 83.0], [79.955002, 97.0], [85.027901, 720.0], [87.007202, 153.0], [89.023003, 329.0], [91.794403, 93.0], [94.979202, 340.0], [95.012497, 169.0], [99.007202, 118.0], [101.023102, 187.0], [103.002296, 280.0], [109.143303, 93.0], [113.023201, 999.0], [119.4879, 96.0], [122.252502, 95.0], [126.021896, 96.0], [131.033798, 142.0], [153.127106, 743.0], [179.106903, 278.0], [193.0345, 467.0], [197.117706, 228.0], [304.842194, 97.0], [331.400208, 127.0], [337.184113, 201.0], [373.149597, 492.0], [373.187012, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 270.1827 Da; putative annotation: N/A; putative formula: C15H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328234", "EXTRACTSCAN": "6695", "SCANS": "6695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-9310100000-7190d0a9b8903fd40a52"}, "peaks": [[55.2939, 79.0], [57.033199, 214.0], [59.012299, 368.0], [63.7658, 82.0], [66.900803, 71.0], [67.059998, 88.0], [67.1894, 94.0], [71.012199, 493.0], [72.991501, 179.0], [75.007103, 409.0], [80.963699, 189.0], [83.012199, 90.0], [85.027901, 999.0], [87.007103, 180.0], [87.043701, 418.0], [87.812698, 91.0], [95.012299, 139.0], [96.958603, 167.0], [99.007103, 257.0], [99.013199, 101.0], [113.022797, 935.0], [119.048798, 155.0], [139.649704, 102.0], [162.429504, 115.0], [163.039001, 121.0], [179.331802, 105.0], [190.889496, 96.0], [194.743393, 142.0], [228.4814, 102.0], [238.120895, 101.0], [238.772293, 98.0], [269.147705, 89.0], [269.176605, 396.0], [281.192413, 99.0], [363.513885, 105.0], [445.192688, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(16:0_20:4) - [3-(hexadecanoyloxy)-2-[icosa-5.8.11.14-tetraenoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 135.9751 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.494000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlNG-3_Neg_high:scan:4783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328235", "EXTRACTSCAN": "6696", "SCANS": "6696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0012010090-a86d2874186fbce660a7"}, "peaks": [[178.2836, 44.0], [178.284897, 78.0], [178.286102, 45.0], [178.293793, 60.0], [178.295105, 44.0], [241.006195, 73.0], [241.008194, 121.0], [241.0103, 145.0], [241.012299, 109.0], [241.014297, 62.0], [255.227005, 50.0], [255.229202, 90.0], [255.2314, 115.0], [255.233597, 83.0], [255.235794, 43.0], [303.225006, 78.0], [303.227814, 145.0], [303.230591, 203.0], [303.23349, 173.0], [303.236298, 103.0], [303.239105, 38.0], [367.546204, 37.0], [367.549988, 37.0], [391.2164, 37.0], [391.220612, 78.0], [391.224792, 82.0], [391.228912, 51.0], [553.257874, 40.0], [553.264893, 79.0], [553.27179, 120.0], [553.278809, 112.0], [553.285828, 67.0], [571.282898, 41.0], [571.290222, 40.0], [857.460693, 41.0], [857.474182, 160.0], [857.487671, 468.0], [857.501221, 793.0], [857.514709, 999.0], [857.528076, 757.0], [857.541626, 436.0], [857.555115, 143.0], [879.453308, 43.0], [879.467285, 80.0], [879.481323, 112.0], [879.4953, 96.0], [879.509277, 58.0], [949.875977, 47.0], [949.891724, 53.0], [949.90741, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 394.267 Da; putative annotation: N/A; putative formula: C18H38N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:22912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328236", "EXTRACTSCAN": "6697", "SCANS": "6697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mr-5900040000-d437f3d1f912d2e4e4a4"}, "peaks": [[59.017502, 298.0], [59.054401, 11.0], [71.016502, 200.0], [71.036102, 17.0], [73.029404, 24.0], [85.027199, 26.0], [87.009003, 16.0], [88.7537, 21.0], [89.026802, 999.0], [89.046997, 19.0], [95.014999, 19.0], [101.025299, 301.0], [107.0383, 37.0], [113.026497, 243.0], [119.036301, 753.0], [125.027496, 32.0], [131.036804, 89.0], [143.035202, 177.0], [149.043793, 158.0], [161.046494, 296.0], [179.056198, 401.0], [279.228302, 173.0], [293.221985, 16.0], [295.226501, 37.0], [311.222107, 50.0], [573.29303, 86.0], [573.348816, 34.0], [573.414612, 817.0], [573.452087, 46.0], [573.462524, 79.0], [573.476929, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 88.0174 Da; putative annotation: N/A; putative formula: C4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328237", "EXTRACTSCAN": "6698", "SCANS": "6698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9100000000-c3101c54aa96ebe828f9"}, "peaks": [[55.020199, 109.0], [57.039299, 218.0], [59.017601, 999.0], [60.02, 15.0], [70.0401, 132.0], [71.014999, 557.0], [71.028603, 75.0], [72.011902, 192.0], [75.0084, 136.0], [78.963997, 131.0], [85.030197, 190.0], [87.009499, 238.0], [88.041496, 267.0], [89.025803, 334.0], [95.013702, 115.0], [95.025902, 19.0], [96.960098, 126.0], [99.013, 156.0], [101.027298, 20.0], [113.026497, 52.0], [113.038696, 251.0], [114.0028, 21.0], [114.017998, 84.0], [114.039398, 94.0], [127.0485, 22.0], [131.044907, 157.0], [165.988007, 25.0], [183.020599, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 136.0528 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:69:scan:3091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328238", "EXTRACTSCAN": "6699", "SCANS": "6699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910000000-bcb4228081374fc85776"}, "peaks": [[83.014397, 72.0], [107.015099, 12.0], [109.0308, 51.0], [125.025299, 50.0], [135.045898, 17.0], [137.024597, 69.0], [151.003204, 150.0], [153.018799, 999.0], [164.010696, 93.0], [209.061096, 12.0], [211.7146, 11.0], [253.050598, 72.0], [271.062286, 18.0], [289.072205, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 58.9814 Da; putative annotation: N/A; putative formula: CHNS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:1230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328239", "EXTRACTSCAN": "6700", "SCANS": "6700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-8910000000-2230c072a0488e38ca2f"}, "peaks": [[57.974201, 109.0], [59.004002, 21.0], [59.012299, 999.0], [71.012299, 90.0], [72.973801, 46.0], [72.991501, 26.0], [74.005402, 73.0], [74.023201, 18.0], [75.007401, 18.0], [78.957497, 159.0], [79.9561, 15.0], [80.963699, 53.0], [85.027802, 16.0], [86.023102, 18.0], [87.007103, 57.0], [89.022797, 190.0], [96.958603, 18.0], [96.968002, 170.0], [98.023201, 16.0], [99.007004, 23.0], [100.038696, 26.0], [101.022797, 53.0], [103.918701, 27.0], [108.995003, 12.0], [110.022797, 33.0], [113.022598, 45.0], [117.017502, 25.0], [118.049103, 53.0], [119.033203, 297.0], [120.010597, 199.0], [121.990196, 25.0], [124.0056, 218.0], [126.001999, 32.0], [140.010193, 83.0], [141.015198, 43.0], [150.021194, 13.0], [151.9832, 29.0], [152.000198, 14.0], [161.043701, 114.0], [165.910904, 14.0], [179.054199, 974.0], [181.895401, 14.0], [193.026794, 47.0], [204.048599, 18.0], [219.843201, 15.0], [219.928101, 34.0], [223.026794, 95.0], [237.869507, 65.0], [238.001907, 66.0], [238.039307, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 186.0789 Da; putative annotation: N/A; putative formula: C11H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328240", "EXTRACTSCAN": "6701", "SCANS": "6701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ukc-9740000000-f6702f87a5443ac3c352"}, "peaks": [[53.318199, 59.0], [59.012402, 514.0], [61.986801, 82.0], [64.274803, 61.0], [71.012199, 117.0], [72.007599, 130.0], [72.991699, 775.0], [73.028198, 88.0], [75.007103, 77.0], [81.434799, 72.0], [81.548302, 61.0], [84.351097, 66.0], [85.027901, 165.0], [86.6996, 64.0], [88.5942, 59.0], [89.022903, 184.0], [91.797501, 94.0], [91.802498, 113.0], [99.0439, 86.0], [101.022903, 180.0], [103.002197, 116.0], [109.028099, 117.0], [113.022697, 364.0], [116.049103, 362.0], [119.033203, 93.0], [121.722801, 61.0], [135.044098, 122.0], [136.486496, 65.0], [142.064606, 153.0], [143.070099, 439.0], [149.034302, 77.0], [159.091904, 76.0], [165.054901, 97.0], [183.0914, 122.0], [193.080505, 84.0], [203.081406, 999.0], [215.577194, 65.0], [233.073105, 79.0], [251.583801, 72.0], [255.115005, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of naringenin CollisionEnergy:102040 (delta mass: 294.0944 Da; putative annotation: N/A; putative formula: C16H14N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328241", "EXTRACTSCAN": "6702", "SCANS": "6702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0930000000-46d171f495becc7af97c"}, "peaks": [[59.0126, 18.0], [65.0019, 27.0], [71.012299, 14.0], [72.991699, 20.0], [83.012299, 26.0], [89.023003, 16.0], [93.033203, 32.0], [99.007202, 13.0], [101.023102, 12.0], [107.012497, 97.0], [109.028397, 17.0], [113.023102, 12.0], [119.048897, 231.0], [125.023102, 155.0], [135.043793, 113.0], [137.0233, 17.0], [145.028198, 162.0], [149.023499, 17.0], [151.002502, 999.0], [152.005905, 20.0], [161.023193, 27.0], [165.018295, 38.0], [175.002808, 19.0], [175.038895, 16.0], [177.018097, 41.0], [179.033798, 30.0], [185.060196, 13.0], [187.074997, 19.0], [191.055099, 30.0], [193.013306, 18.0], [193.049805, 13.0], [197.045197, 27.0], [227.070496, 36.0], [231.065994, 12.0], [235.024002, 17.0], [269.044189, 13.0], [271.060913, 705.0], [272.063904, 43.0], [297.113007, 34.0], [313.07019, 21.0], [325.056702, 12.0], [419.119812, 12.0], [427.087097, 22.0], [445.102905, 49.0], [565.155884, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of AC1O5GMZ CollisionEnergy:102040 (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328242", "EXTRACTSCAN": "6703", "SCANS": "6703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0109000000-e3812ac0428ff92a0c34"}, "peaks": [[112.985497, 118.0], [149.060699, 10.0], [175.039902, 23.0], [273.149689, 67.0], [299.128601, 21.0], [317.139313, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bergaptol (delta mass: 190.1368 Da; putative annotation: N/A; putative formula: C13H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D8_484:scan:1910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328243", "EXTRACTSCAN": "6704", "SCANS": "6704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-3697abf0f83639e45bd7"}, "peaks": [[59.0131, 101.0], [117.034599, 144.0], [119.050003, 11.0], [145.029694, 32.0], [163.039597, 32.0], [173.023895, 39.0], [201.019302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 113.9931 Da; putative annotation: N/A; putative formula: C8H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16487_NEG:scan:476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328244", "EXTRACTSCAN": "6705", "SCANS": "6705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0902080000-6aec1e694d4e97841470"}, "peaks": [[89.024101, 78.0], [101.024597, 105.0], [110.724197, 11.0], [112.985703, 828.0], [113.024498, 21.0], [119.035301, 86.0], [125.0242, 12.0], [137.136597, 10.0], [143.0354, 53.0], [144.751099, 12.0], [161.046097, 46.0], [179.056198, 191.0], [237.621704, 11.0], [323.099915, 55.0], [341.109406, 199.0], [345.081085, 21.0], [363.091705, 78.0], [503.161987, 999.0], [525.143616, 360.0], [541.476074, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 180.0638 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D77_NEG:scan:2487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328245", "EXTRACTSCAN": "6706", "SCANS": "6706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1190000000-44f3f871b0b68083ca44"}, "peaks": [[71.0131, 11.0], [75.008202, 100.0], [85.0289, 96.0], [95.0131, 13.0], [113.023697, 57.0], [129.018402, 17.0], [157.013397, 10.0], [160.990295, 33.0], [161.044495, 10.0], [172.990005, 13.0], [203.055099, 43.0], [221.0112, 32.0], [221.065506, 999.0], [383.063812, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00238 PG 32:1 (delta mass: 408.2263 Da; putative annotation: N/A; putative formula: C21H32N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1127.710000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_MINUS_NEG:scan:5794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328246", "EXTRACTSCAN": "6707", "SCANS": "6707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000300-55cfca7e26d5dbe761b4"}, "peaks": [[78.959, 66.0], [79.943298, 29.0], [152.995804, 309.0], [171.005798, 44.0], [227.033203, 13.0], [227.201294, 14.0], [253.2173, 999.0], [254.2211, 40.0], [255.207199, 10.0], [255.232803, 552.0], [297.152588, 16.0], [391.225189, 25.0], [407.21991, 42.0], [465.262604, 21.0], [483.2742, 23.0], [718.47467, 17.0], [719.486328, 587.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 203.0429 Da; putative annotation: N/A; putative formula: C7H9NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D190_NEG:scan:1585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328247", "EXTRACTSCAN": "6708", "SCANS": "6708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-5905000000-aa30a0a6aa892d33088a"}, "peaks": [[61.987801, 162.0], [71.013298, 51.0], [72.9925, 11.0], [75.008102, 50.0], [78.958504, 218.0], [85.0289, 343.0], [87.008102, 43.0], [89.023804, 26.0], [95.013199, 185.0], [99.008102, 149.0], [103.002899, 35.0], [111.008102, 14.0], [113.023697, 818.0], [115.002998, 33.0], [117.018501, 52.0], [124.0158, 356.0], [125.023598, 18.0], [129.018494, 37.0], [139.0392, 286.0], [157.013397, 25.0], [175.015198, 13.0], [175.023804, 222.0], [297.060791, 17.0], [315.070587, 999.0], [378.239685, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 326.0583 Da; putative annotation: N/A; putative formula: C14H18N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:4473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328248", "EXTRACTSCAN": "6709", "SCANS": "6709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001v-0900100000-1f47d008d55ab81e99a7"}, "peaks": [[50.520302, 16.0], [54.2253, 23.0], [59.013199, 79.0], [72.403297, 16.0], [94.010597, 22.0], [95.013603, 30.0], [100.223297, 20.0], [100.824699, 27.0], [105.723701, 22.0], [113.540703, 17.0], [120.4403, 23.0], [123.008797, 279.0], [138.032303, 857.0], [141.017105, 26.0], [153.055801, 275.0], [166.998306, 169.0], [182.022095, 999.0], [197.0457, 961.0], [241.741104, 23.0], [259.973694, 22.0], [279.048187, 33.0], [359.098785, 375.0], [381.07959, 25.0], [441.101715, 528.0], [472.981903, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 165.0875 Da; putative annotation: N/A; putative formula: C4H7N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_24NEG:scan:4976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328249", "EXTRACTSCAN": "6710", "SCANS": "6710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-4900000000-75bf947f18d33cca3fcc"}, "peaks": [[68.997902, 16.0], [69.583298, 12.0], [71.013901, 144.0], [72.017197, 29.0], [72.992996, 21.0], [75.008797, 116.0], [76.0121, 31.0], [85.029602, 650.0], [86.032997, 228.0], [87.008904, 151.0], [88.012001, 26.0], [89.024498, 62.0], [95.014, 278.0], [96.017303, 119.0], [99.005402, 16.0], [99.008904, 317.0], [100.012199, 109.0], [103.0037, 55.0], [103.242897, 12.0], [104.007103, 16.0], [111.008797, 30.0], [112.012001, 12.0], [113.024597, 999.0], [114.028, 460.0], [115.003799, 83.0], [116.007004, 25.0], [117.0196, 131.0], [118.022797, 44.0], [129.019608, 86.0], [130.023102, 35.0], [133.545502, 14.0], [148.053299, 568.0], [149.056595, 649.0], [157.014893, 28.0], [158.017899, 15.0], [161.061203, 44.0], [163.069199, 19.0], [163.076797, 279.0], [163.088303, 13.0], [164.0802, 385.0], [173.478394, 13.0], [175.025101, 88.0], [176.028793, 47.0], [226.341293, 13.0], [260.129791, 89.0], [322.101715, 14.0], [340.087891, 52.0], [340.112305, 265.0], [340.134705, 18.0], [340.204895, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 100.0159 Da; putative annotation: Succinic acid; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:5748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328250", "EXTRACTSCAN": "6711", "SCANS": "6711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-1ab2e15652ac6c54f71a"}, "peaks": [[54.990501, 20.0], [60.7579, 19.0], [61.6213, 18.0], [73.0289, 304.0], [83.049797, 29.0], [85.0289, 23.0], [91.914299, 30.0], [92.971199, 24.0], [93.034203, 327.0], [94.037498, 32.0], [94.197304, 21.0], [99.008499, 234.0], [99.044899, 56.0], [111.045097, 233.0], [112.048401, 38.0], [117.019302, 649.0], [118.022301, 28.0], [129.019302, 25.0], [130.849701, 25.0], [137.024399, 156.0], [143.034897, 69.0], [153.055603, 39.0], [155.034897, 161.0], [162.668396, 24.0], [167.813599, 22.0], [168.268204, 24.0], [170.081406, 22.0], [172.603897, 22.0], [173.045303, 999.0], [173.052795, 48.0], [174.048904, 87.0], [217.511398, 24.0], [226.983093, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 430.1997 Da; putative annotation: 17.beta.-Estradiol 3-.beta.-D-glucuronide; putative formula: C24H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ea:scan:950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328251", "EXTRACTSCAN": "6712", "SCANS": "6712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5920200000-a7a50e6cf16b865acd2c"}, "peaks": [[57.033699, 19.0], [59.0131, 133.0], [71.0131, 41.0], [75.008202, 83.0], [85.029099, 369.0], [87.008301, 47.0], [89.024002, 16.0], [95.013603, 150.0], [96.959801, 12.0], [99.008698, 120.0], [103.003601, 62.0], [111.008301, 13.0], [113.024498, 999.0], [115.003502, 41.0], [117.019096, 67.0], [119.0504, 43.0], [121.029297, 85.0], [121.065598, 21.0], [129.019501, 47.0], [135.045502, 20.0], [157.014999, 14.0], [175.024994, 223.0], [201.022903, 299.0], [202.026703, 33.0], [203.018906, 10.0], [241.087906, 156.0], [263.857605, 10.0], [380.049286, 39.0], [417.119507, 385.0], [418.122192, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 178.0628 Da; putative annotation: 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98RM_GW-9591-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1002:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328252", "EXTRACTSCAN": "6713", "SCANS": "6713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3900000000-a1683ae98d1e86d746b2"}, "peaks": [[58.005299, 33.0], [59.013199, 177.0], [71.013397, 237.0], [72.992699, 52.0], [85.028999, 50.0], [87.008499, 20.0], [89.0242, 194.0], [95.013603, 26.0], [101.0243, 127.0], [113.024498, 74.0], [119.035004, 103.0], [134.037292, 17.0], [143.035004, 11.0], [151.040298, 14.0], [161.024704, 22.0], [162.032303, 853.0], [163.039795, 33.0], [177.055695, 999.0], [179.056793, 10.0], [357.121613, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 144.0793 Da; putative annotation: N/A; putative formula: C8H8N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096959_n:scan:1013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328253", "EXTRACTSCAN": "6714", "SCANS": "6714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-0901200000-02fa2a2bab83e211be12"}, "peaks": [[57.033001, 21.0], [59.012299, 21.0], [71.012398, 61.0], [71.048599, 23.0], [73.027901, 23.0], [85.028, 39.0], [89.023003, 10.0], [95.012299, 14.0], [99.007301, 10.0], [99.043701, 35.0], [101.022903, 36.0], [108.020302, 169.0], [109.028198, 374.0], [113.023201, 39.0], [115.038498, 14.0], [117.054398, 293.0], [121.028503, 49.0], [123.0439, 17.0], [125.022797, 14.0], [151.039001, 31.0], [152.010406, 999.0], [153.018204, 689.0], [153.053894, 34.0], [161.044495, 25.0], [161.0811, 61.0], [163.039307, 29.0], [165.017593, 43.0], [181.049805, 10.0], [181.086105, 12.0], [197.044907, 66.0], [207.029297, 11.0], [211.060104, 17.0], [225.040894, 11.0], [239.055603, 69.0], [253.073196, 12.0], [269.066895, 20.0], [297.06189, 107.0], [299.078094, 26.0], [315.072601, 368.0], [415.124786, 191.0], [459.151398, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 279.1474 Da; putative annotation: N/A; putative formula: C15H21NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328254", "EXTRACTSCAN": "6715", "SCANS": "6715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-5941100000-1d601372ac76002b9c70"}, "peaks": [[56.339401, 26.0], [59.013401, 97.0], [59.209599, 28.0], [61.995201, 27.0], [66.547997, 28.0], [71.013802, 81.0], [75.008598, 54.0], [81.6493, 30.0], [85.029404, 183.0], [86.7033, 31.0], [93.034401, 120.0], [93.328499, 29.0], [95.013603, 74.0], [99.008598, 93.0], [103.003502, 104.0], [113.024399, 999.0], [117.019402, 58.0], [143.0354, 31.0], [175.024506, 390.0], [234.149399, 817.0], [386.172302, 228.0], [454.175812, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 265.1676 Da; putative annotation: N/A; putative formula: C15H23NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:2717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328255", "EXTRACTSCAN": "6716", "SCANS": "6716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3920400000-e7c2fd1b8a1d2639eeb7"}, "peaks": [[59.013599, 91.0], [65.625198, 14.0], [66.013298, 12.0], [71.013496, 45.0], [72.992897, 18.0], [75.008698, 100.0], [85.029404, 200.0], [87.008698, 33.0], [89.024002, 19.0], [91.528198, 13.0], [93.033997, 19.0], [95.013702, 60.0], [99.008698, 130.0], [103.003502, 85.0], [113.016296, 22.0], [113.024399, 999.0], [113.030998, 17.0], [113.032501, 28.0], [115.003799, 25.0], [117.019096, 88.0], [127.101196, 14.0], [129.019104, 45.0], [129.677704, 14.0], [148.447495, 15.0], [157.013794, 40.0], [160.180603, 18.0], [160.194702, 15.0], [163.144806, 16.0], [175.024597, 262.0], [182.887299, 14.0], [245.445496, 13.0], [264.160309, 429.0], [278.223999, 15.0], [422.180695, 24.0], [440.192413, 869.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 196.1462 Da; putative annotation: N/A; putative formula: C12H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328256", "EXTRACTSCAN": "6717", "SCANS": "6717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-4913000000-fe4fdbbdae37e6b7461c"}, "peaks": [[58.704498, 45.0], [59.0135, 158.0], [66.708099, 44.0], [71.013702, 188.0], [72.992897, 446.0], [75.008499, 135.0], [76.837196, 49.0], [85.029198, 198.0], [89.0243, 218.0], [99.008003, 54.0], [101.0243, 93.0], [103.003601, 335.0], [111.094101, 54.0], [113.0243, 877.0], [120.012001, 98.0], [130.323898, 58.0], [131.035004, 193.0], [133.014297, 51.0], [157.014404, 98.0], [175.024597, 159.0], [193.035004, 999.0], [213.149597, 330.0], [296.911591, 59.0], [305.162201, 79.0], [321.206207, 80.0], [323.546906, 55.0], [389.180389, 910.0], [389.257294, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309298 Flavone base + 3O, C-Pen, C-Pen (delta mass: 534.1305 Da; putative annotation: N/A; putative formula: C26H23N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1067.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_RG3_01_3185:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328257", "EXTRACTSCAN": "6718", "SCANS": "6718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0003290000-c2999933dd46040c6faa"}, "peaks": [[191.036697, 11.0], [296.070404, 11.0], [297.079987, 26.0], [311.05481, 11.0], [323.05719, 27.0], [325.072296, 39.0], [328.059814, 15.0], [353.066711, 158.0], [354.066589, 14.0], [365.067413, 34.0], [383.079407, 158.0], [395.081604, 15.0], [413.082703, 35.0], [425.089111, 33.0], [443.098206, 117.0], [444.109589, 20.0], [473.106598, 83.0], [515.13269, 15.0], [533.130493, 999.0], [534.13678, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Echoside C (delta mass: 704.2183 Da; putative annotation: N/A; putative formula: C34H37N6O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1157.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_GG4_01_3138:scan:271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328258", "EXTRACTSCAN": "6719", "SCANS": "6719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190500000-3538d6adfaceb067f89a"}, "peaks": [[89.021202, 40.0], [99.006203, 31.0], [99.406601, 10.0], [113.022202, 47.0], [158.036804, 26.0], [175.028305, 89.0], [176.025604, 41.0], [198.997406, 20.0], [275.071411, 51.0], [277.088104, 999.0], [278.087799, 118.0], [283.05719, 18.0], [285.074585, 33.0], [413.090515, 41.0], [425.092407, 22.0], [453.120087, 548.0], [454.117798, 35.0], [466.166901, 29.0], [470.176788, 24.0], [540.66803, 29.0], [1135.408203, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyridoxine (delta mass: 136.0495 Da; putative annotation: N/A; putative formula: C4H4N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S3_W1:scan:821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328259", "EXTRACTSCAN": "6720", "SCANS": "6720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-5a7062ead4a8e15bf21e"}, "peaks": [[61.9874, 10.0], [107.038902, 22.0], [108.044701, 99.0], [112.048401, 17.0], [120.043503, 27.0], [121.029999, 11.0], [121.052696, 110.0], [122.060898, 394.0], [135.030701, 23.0], [135.059692, 11.0], [136.041107, 17.0], [138.056107, 222.0], [148.040405, 18.0], [150.055298, 999.0], [153.066803, 18.0], [162.066101, 17.0], [166.050797, 333.0], [168.066803, 854.0], [185.043304, 13.0], [214.096497, 14.0], [226.061401, 30.0], [244.076508, 46.0], [304.075104, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 238.2295 Da; putative annotation: N/A; putative formula: C16H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:13499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328260", "EXTRACTSCAN": "6721", "SCANS": "6721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9661000000-629ad2e9b68115d32fac"}, "peaks": [[53.834599, 57.0], [54.897301, 60.0], [57.736801, 52.0], [59.0131, 542.0], [60.976601, 64.0], [61.987701, 161.0], [63.652199, 59.0], [67.665802, 56.0], [70.9543, 58.0], [71.013298, 419.0], [71.611298, 63.0], [74.829803, 59.0], [78.818398, 66.0], [83.013397, 115.0], [85.029099, 119.0], [87.0084, 558.0], [88.531898, 69.0], [89.024101, 413.0], [101.0242, 275.0], [103.752197, 65.0], [113.024498, 539.0], [114.989197, 67.0], [115.547699, 67.0], [115.920601, 140.0], [119.035004, 219.0], [120.460197, 58.0], [124.8563, 71.0], [128.018204, 62.0], [129.840393, 66.0], [130.944305, 74.0], [143.035004, 167.0], [149.004501, 67.0], [159.704193, 78.0], [161.045502, 162.0], [205.783203, 86.0], [231.553604, 76.0], [255.232803, 999.0], [256.236389, 224.0], [269.247894, 388.0], [270.251587, 135.0], [297.243988, 108.0], [305.125793, 94.0], [323.098907, 126.0], [341.108887, 197.0], [408.141602, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 352.1004 Da; putative annotation: N/A; putative formula: C18H26O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328261", "EXTRACTSCAN": "6722", "SCANS": "6722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-4b3a85801452a9fb80dc"}, "peaks": [[59.012798, 483.0], [71.012802, 441.0], [73.028397, 81.0], [85.028702, 180.0], [89.0233, 647.0], [89.947899, 65.0], [101.023499, 270.0], [113.023499, 779.0], [119.033997, 124.0], [122.260597, 72.0], [122.888, 60.0], [128.034302, 465.0], [131.033905, 999.0], [131.070404, 902.0], [137.855698, 68.0], [149.045105, 244.0], [149.273102, 63.0], [161.044998, 94.0], [184.608307, 66.0], [207.087708, 175.0], [221.925797, 84.0], [233.065994, 96.0], [339.128815, 114.0], [369.1409, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 90.0318 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328262", "EXTRACTSCAN": "6723", "SCANS": "6723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9620000000-5ea5a6a8ab7f361ccc78"}, "peaks": [[59.0093, 30.0], [59.012798, 892.0], [71.012802, 229.0], [73.028503, 31.0], [85.028503, 98.0], [89.016998, 24.0], [89.023399, 894.0], [91.039001, 125.0], [91.044502, 20.0], [101.023201, 126.0], [101.709297, 17.0], [113.023399, 58.0], [119.033798, 22.0], [131.033997, 360.0], [149.0439, 28.0], [161.044693, 32.0], [163.060394, 999.0], [167.037903, 27.0], [223.081894, 595.0], [228.146393, 21.0], [269.010712, 33.0], [269.072601, 22.0], [269.210602, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 428.278 Da; putative annotation: N/A; putative formula: C24H44O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:12765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328263", "EXTRACTSCAN": "6724", "SCANS": "6724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c0r-9831101000-4907ad091aac423b579f"}, "peaks": [[51.365398, 112.0], [53.821098, 117.0], [59.391701, 143.0], [69.089302, 143.0], [71.258797, 131.0], [77.693703, 145.0], [83.049698, 708.0], [86.5895, 158.0], [89.926598, 159.0], [91.069298, 172.0], [91.912003, 165.0], [91.914497, 386.0], [98.761497, 172.0], [101.861099, 165.0], [109.029503, 166.0], [117.353798, 167.0], [118.371498, 144.0], [121.029503, 777.0], [121.419601, 151.0], [126.306297, 147.0], [131.254593, 169.0], [135.045105, 186.0], [161.060699, 513.0], [205.086594, 999.0], [247.023804, 189.0], [313.238892, 186.0], [327.123596, 216.0], [424.053314, 199.0], [473.891815, 157.0], [605.352295, 173.0], [619.716492, 187.0], [750.464478, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380620-01_C21H24O11_(3R,3'R,4R,6'S,7R)-5-Hydroxy-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3',4,7-triyl triacetate (delta mass: 920.9965 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1372.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8200:scan:383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328264", "EXTRACTSCAN": "6725", "SCANS": "6725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0111900000-50e12654b13d3f94007a"}, "peaks": [[133.028, 12.0], [175.039001, 12.0], [176.012497, 11.0], [177.0186, 170.0], [219.029602, 77.0], [245.081497, 18.0], [271.059906, 16.0], [279.050415, 39.0], [287.094208, 20.0], [289.072693, 19.0], [331.081085, 51.0], [349.091888, 16.0], [391.10379, 121.0], [392.108887, 20.0], [451.125092, 999.0], [452.128998, 141.0], [453.131287, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Undulatoside A (delta mass: 330.0957 Da; putative annotation: N/A; putative formula: C17H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S6:scan:2949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328265", "EXTRACTSCAN": "6726", "SCANS": "6726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7o-0905004000-239df79a34f44f31aa49"}, "peaks": [[75.911697, 37.0], [87.007301, 21.0], [93.033096, 94.0], [111.0438, 15.0], [133.028305, 24.0], [135.0439, 54.0], [153.018295, 21.0], [155.034103, 52.0], [161.022507, 30.0], [173.044495, 43.0], [179.034195, 104.0], [190.966003, 18.0], [191.055298, 999.0], [191.135696, 17.0], [192.059006, 31.0], [317.087006, 61.0], [353.088013, 598.0], [354.092102, 32.0], [367.104614, 32.0], [395.098114, 92.0], [425.1073, 18.0], [455.120789, 27.0], [515.14032, 23.0], [521.129272, 45.0], [683.182312, 703.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leupeptin (delta mass: 46.0037 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:384_SFG-WM_n:scan:441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328266", "EXTRACTSCAN": "6727", "SCANS": "6727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0144900000-711aa942f9ea5722100e"}, "peaks": [[106.319603, 15.0], [112.9851, 48.0], [154.0867, 18.0], [162.163498, 11.0], [172.097595, 15.0], [199.120895, 15.0], [200.037903, 11.0], [208.132996, 80.0], [211.074997, 38.0], [212.819199, 65.0], [223.180603, 42.0], [228.171204, 33.0], [237.090805, 61.0], [267.073212, 39.0], [267.169586, 62.0], [270.192902, 87.0], [284.197296, 31.0], [305.028412, 13.0], [323.246002, 14.0], [341.256104, 47.0], [355.278595, 20.0], [365.253815, 45.0], [383.267792, 450.0], [407.275085, 28.0], [408.265015, 47.0], [425.287598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 292.0169 Da; putative annotation: N/A; putative formula: C10H13O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:925_SPC-GM_n:scan:265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328267", "EXTRACTSCAN": "6728", "SCANS": "6728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0957200000-8ac96d30c8a0a6ae0a03"}, "peaks": [[89.023102, 81.0], [101.023697, 127.0], [113.0242, 72.0], [115.769798, 76.0], [129.518997, 57.0], [163.0298, 88.0], [163.060898, 98.0], [181.070801, 999.0], [212.701202, 62.0], [212.742905, 118.0], [212.757401, 100.0], [212.794601, 60.0], [215.448807, 101.0], [215.469193, 174.0], [215.494293, 65.0], [237.091202, 142.0], [286.913391, 71.0], [305.044312, 95.0], [309.021301, 533.0], [332.095886, 78.0], [332.625488, 72.0], [338.03241, 79.0], [351.032501, 287.0], [363.032288, 141.0], [473.092407, 346.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 386.3033 Da; putative annotation: N/A; putative formula: C22H42O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:4376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328268", "EXTRACTSCAN": "6729", "SCANS": "6729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-6900000000-b9773d6ae8b6260f709d"}, "peaks": [[55.0182, 53.0], [57.033699, 30.0], [58.005199, 13.0], [59.0131, 478.0], [71.013199, 445.0], [71.017303, 16.0], [72.992401, 18.0], [73.0289, 204.0], [78.416199, 15.0], [83.013397, 81.0], [85.029099, 267.0], [87.0084, 42.0], [89.024101, 74.0], [95.013702, 78.0], [97.029198, 42.0], [99.008499, 55.0], [101.0242, 899.0], [101.029602, 12.0], [113.024498, 566.0], [113.031303, 12.0], [125.024399, 18.0], [129.019501, 13.0], [131.035004, 12.0], [133.050507, 55.0], [143.035797, 10.0], [161.045502, 999.0], [235.082001, 66.0], [265.253998, 57.0], [313.645111, 21.0], [313.678314, 17.0], [501.343689, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 206.0423 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:8344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328269", "EXTRACTSCAN": "6730", "SCANS": "6730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5914000000-511c718735f3a6959bae"}, "peaks": [[54.579899, 75.0], [59.0131, 83.0], [61.076401, 83.0], [68.398003, 77.0], [69.923599, 102.0], [71.893303, 79.0], [72.9925, 80.0], [73.907799, 85.0], [83.049698, 246.0], [88.900497, 89.0], [89.024002, 234.0], [89.5411, 90.0], [91.8993, 99.0], [91.912498, 217.0], [92.941299, 89.0], [101.023903, 158.0], [108.293198, 81.0], [109.029297, 150.0], [113.0242, 122.0], [121.029198, 441.0], [149.060501, 999.0], [163.076508, 230.0], [169.014206, 195.0], [176.727707, 92.0], [179.071396, 178.0], [192.771194, 102.0], [205.086899, 423.0], [228.879898, 88.0], [311.128906, 344.0], [313.144287, 487.0], [327.123688, 182.0], [355.786896, 96.0], [371.114105, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 375.4683 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1091.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:HY1-2-2:scan:5033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328270", "EXTRACTSCAN": "6731", "SCANS": "6731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000200-7a4c465eda95ad0b3bcc"}, "peaks": [[163.589798, 19.0], [170.574402, 17.0], [197.794998, 18.0], [197.921997, 17.0], [210.842499, 20.0], [221.144501, 19.0], [224.111496, 17.0], [239.104706, 17.0], [240.655304, 20.0], [241.012405, 17.0], [253.217499, 249.0], [254.220993, 31.0], [255.2323, 253.0], [281.247803, 999.0], [282.252014, 58.0], [283.264008, 46.0], [287.0755, 18.0], [290.088501, 67.0], [303.44751, 55.0], [346.054504, 19.0], [394.971191, 17.0], [415.775299, 17.0], [451.227509, 18.0], [452.278992, 65.0], [565.205627, 19.0], [572.051025, 18.0], [697.400818, 29.0], [712.418884, 18.0], [716.524719, 351.0], [743.545227, 20.0], [745.557312, 19.0], [804.588623, 20.0], [807.906616, 19.0], [810.222778, 18.0], [862.549927, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isomaltose (delta mass: 150.0312 Da; putative annotation: N/A; putative formula: C2H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70RM_BESC-847-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run883:scan:3015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328271", "EXTRACTSCAN": "6732", "SCANS": "6732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-6913300000-33f818aa951777669f69"}, "peaks": [[51.705101, 28.0], [54.1931, 36.0], [54.3349, 28.0], [59.013199, 338.0], [59.487701, 28.0], [71.013298, 375.0], [73.029198, 60.0], [83.013496, 60.0], [85.029099, 64.0], [87.008102, 44.0], [89.024101, 634.0], [94.973503, 32.0], [95.013702, 43.0], [97.029099, 29.0], [99.008904, 50.0], [101.024399, 454.0], [111.831001, 28.0], [113.0243, 255.0], [119.035004, 431.0], [119.556801, 30.0], [125.024399, 319.0], [128.420395, 37.0], [131.035095, 78.0], [135.008408, 128.0], [143.034698, 119.0], [149.046005, 45.0], [152.011307, 80.0], [153.019196, 72.0], [161.0457, 106.0], [167.035294, 166.0], [171.683304, 33.0], [179.056107, 223.0], [221.066498, 184.0], [244.287994, 37.0], [263.0784, 76.0], [272.378601, 33.0], [311.165192, 35.0], [323.098206, 999.0], [459.113586, 370.0], [491.075409, 77.0], [491.140808, 670.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 493.4884 Da; putative annotation: N/A; putative formula: C32H63NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "672.544000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:27837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328272", "EXTRACTSCAN": "6733", "SCANS": "6733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-9620022000-76d014139547cd052aba"}, "peaks": [[51.8498, 38.0], [52.9258, 30.0], [55.237598, 35.0], [59.014, 999.0], [59.0158, 67.0], [71.014, 436.0], [72.890999, 32.0], [85.0298, 65.0], [86.348, 37.0], [89.024696, 412.0], [99.681198, 36.0], [100.933998, 102.0], [101.024696, 343.0], [108.972298, 34.0], [113.024696, 146.0], [119.035301, 229.0], [127.001801, 136.0], [130.944702, 96.0], [141.017303, 366.0], [161.046204, 54.0], [179.056503, 88.0], [181.009796, 39.0], [209.192093, 82.0], [224.2034, 40.0], [227.202194, 54.0], [239.238495, 55.0], [244.870193, 34.0], [252.2341, 225.0], [253.218399, 58.0], [263.01239, 45.0], [275.098785, 38.0], [393.091095, 35.0], [422.133606, 35.0], [462.469086, 109.0], [478.464294, 68.0], [510.490601, 577.0], [672.542175, 679.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 498.1274 Da; putative annotation: N/A; putative formula: C24H22N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ga:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328273", "EXTRACTSCAN": "6734", "SCANS": "6734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2941000000-099f95036bd491766674"}, "peaks": [[56.972198, 54.0], [59.013401, 80.0], [65.269997, 53.0], [75.008301, 133.0], [85.029404, 361.0], [87.009003, 73.0], [95.013603, 95.0], [96.960297, 67.0], [113.024597, 999.0], [121.4039, 64.0], [128.035797, 416.0], [140.027603, 63.0], [160.040497, 780.0], [162.057404, 295.0], [175.025497, 349.0], [214.686203, 60.0], [242.013107, 616.0], [256.130005, 64.0], [283.083191, 573.0], [284.087585, 89.0], [308.48349, 77.0], [336.073792, 304.0], [460.439514, 82.0], [485.041412, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 621.6044 Da; putative annotation: N/A; putative formula: C36H75N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "800.661000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328274", "EXTRACTSCAN": "6735", "SCANS": "6735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7900002070-02281746920a96d2e836"}, "peaks": [[59.012699, 293.0], [71.012703, 210.0], [87.007797, 23.0], [89.023399, 509.0], [101.023499, 321.0], [113.023598, 153.0], [119.034302, 229.0], [131.034393, 44.0], [143.034607, 89.0], [149.045105, 33.0], [161.045303, 88.0], [179.055893, 241.0], [281.247803, 39.0], [283.263702, 12.0], [309.279907, 39.0], [311.294403, 16.0], [355.320892, 29.0], [620.599426, 303.0], [638.610413, 48.0], [800.663879, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 364.2617 Da; putative annotation: N/A; putative formula: C22H36O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El15644_6:scan:2990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328275", "EXTRACTSCAN": "6736", "SCANS": "6736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6903020000-f7c0368df9f8efb76b37"}, "peaks": [[57.033401, 25.0], [59.012798, 104.0], [59.919899, 10.0], [68.994698, 27.0], [71.012802, 79.0], [72.992104, 21.0], [73.028503, 21.0], [75.007599, 141.0], [83.990402, 10.0], [85.028397, 360.0], [87.007698, 61.0], [89.023399, 52.0], [95.012703, 106.0], [99.000801, 13.0], [99.007599, 178.0], [103.002602, 68.0], [111.007301, 16.0], [112.984497, 98.0], [112.999802, 14.0], [113.0233, 999.0], [113.042198, 14.0], [114.026604, 17.0], [115.002602, 46.0], [117.018303, 102.0], [129.018097, 66.0], [139.002396, 15.0], [157.013199, 28.0], [175.023605, 238.0], [175.040802, 12.0], [287.237915, 33.0], [331.227295, 271.0], [332.230713, 29.0], [345.242615, 102.0], [346.248688, 12.0], [349.237915, 25.0], [362.278809, 12.0], [363.252991, 246.0], [364.259094, 21.0], [477.285706, 15.0], [478.329102, 26.0], [521.278015, 13.0], [538.309326, 11.0], [539.010071, 11.0], [539.284973, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 196.2364 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:12610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328276", "EXTRACTSCAN": "6737", "SCANS": "6737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-7905000000-67db1f019ef42599bec4"}, "peaks": [[59.012199, 418.0], [65.235603, 183.0], [67.128403, 186.0], [71.012398, 264.0], [89.022598, 892.0], [97.266098, 356.0], [101.022903, 236.0], [109.781898, 205.0], [113.023598, 315.0], [116.0224, 199.0], [119.033699, 344.0], [137.285202, 218.0], [162.391205, 225.0], [179.053604, 852.0], [335.259399, 434.0], [341.104614, 999.0], [345.575897, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 289.1775 Da; putative annotation: N/A; putative formula: C12H19N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:8583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328277", "EXTRACTSCAN": "6738", "SCANS": "6738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adl-0933000000-c158272907f159d2bbaa"}, "peaks": [[75.108803, 70.0], [92.625801, 84.0], [125.023697, 89.0], [128.034195, 469.0], [143.044998, 773.0], [146.045807, 93.0], [148.7341, 118.0], [148.744293, 135.0], [160.0065, 262.0], [173.542007, 546.0], [177.033096, 81.0], [177.054001, 226.0], [179.044693, 194.0], [206.865295, 75.0], [210.087494, 225.0], [254.076508, 288.0], [272.087585, 425.0], [288.064392, 128.0], [306.075012, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-dihydroxy-2-(4-hydroxyphenyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (delta mass: 496.1248 Da; putative annotation: N/A; putative formula: C25H28N4O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_GC11_01_3314:scan:181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328278", "EXTRACTSCAN": "6739", "SCANS": "6739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0290200000-62043d1ad1f360371d5e"}, "peaks": [[82.507797, 18.0], [93.035599, 21.0], [95.876503, 21.0], [123.049698, 21.0], [125.024803, 168.0], [137.384399, 32.0], [145.987305, 17.0], [149.033905, 13.0], [149.996399, 25.0], [151.003693, 61.0], [152.011902, 30.0], [165.0224, 29.0], [174.996597, 24.0], [175.038895, 16.0], [178.997696, 45.0], [179.035599, 19.0], [181.016602, 80.0], [189.022095, 21.0], [199.0625, 15.0], [201.058395, 47.0], [215.063507, 18.0], [218.113998, 34.0], [219.136398, 25.0], [221.4048, 26.0], [233.079498, 27.0], [242.599396, 14.0], [243.069397, 167.0], [243.468796, 19.0], [245.588303, 13.0], [259.062012, 702.0], [260.068695, 95.0], [269.050415, 27.0], [273.094604, 18.0], [282.058289, 28.0], [283.070496, 53.0], [287.058502, 999.0], [288.062408, 113.0], [301.076996, 46.0], [313.045502, 22.0], [329.062012, 20.0], [335.016602, 30.0], [343.082306, 23.0], [361.091309, 21.0], [420.243195, 32.0], [421.117188, 129.0], [422.104614, 20.0], [449.107391, 468.0], [450.116699, 23.0], [453.287903, 18.0], [495.239594, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347732-02!methyl 3-[3,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-methoxy-5-oxofuran-2-carboxylate (delta mass: 522.2312 Da; putative annotation: N/A; putative formula: C23H38O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1043.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_RG3_01_3006:scan:512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328279", "EXTRACTSCAN": "6740", "SCANS": "6740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-0097030000-a5da0573224b93d1b29f"}, "peaks": [[215.105698, 17.0], [216.078003, 51.0], [217.086395, 306.0], [259.096893, 38.0], [272.071686, 11.0], [289.071411, 999.0], [290.0755, 33.0], [315.087402, 81.0], [332.090515, 315.0], [333.093689, 22.0], [347.114014, 702.0], [348.117706, 62.0], [375.196106, 55.0], [433.204712, 10.0], [447.181213, 118.0], [448.184814, 11.0], [506.195312, 12.0], [521.218323, 500.0], [522.221802, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01406 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone (delta mass: 80.0487 Da; putative annotation: N/A; putative formula: C3H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:3606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328280", "EXTRACTSCAN": "6741", "SCANS": "6741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930000000-7e4a7820abdfb23b1682"}, "peaks": [[131.049103, 28.0], [147.044006, 17.0], [158.949997, 24.0], [160.015594, 32.0], [175.039307, 999.0], [212.082397, 17.0], [216.922104, 13.0], [227.023697, 15.0], [240.065094, 52.0], [254.996902, 149.0], [255.021805, 11.0], [255.088898, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 79.9665 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328281", "EXTRACTSCAN": "6742", "SCANS": "6742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-90bd8ed7bfb09656b383"}, "peaks": [[79.955803, 34.0], [80.963799, 13.0], [133.027802, 19.0], [134.036102, 49.0], [137.023407, 20.0], [137.059494, 68.0], [161.0233, 55.0], [164.047195, 19.0], [178.027496, 15.0], [178.0625, 110.0], [193.049896, 999.0], [193.064804, 14.0], [193.085999, 888.0], [273.008606, 42.0], [273.044098, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 448.0233 Da; putative annotation: N/A; putative formula: C20H12N6OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328282", "EXTRACTSCAN": "6743", "SCANS": "6743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0900700000-d9df191aa1db019ba318"}, "peaks": [[59.013401, 19.0], [71.013496, 21.0], [72.992996, 43.0], [85.029198, 15.0], [89.024399, 33.0], [101.0242, 16.0], [103.003502, 43.0], [113.024498, 59.0], [131.034897, 53.0], [133.014404, 15.0], [157.013596, 10.0], [163.024796, 10.0], [175.024399, 27.0], [193.035294, 999.0], [215.017303, 70.0], [289.017212, 15.0], [349.039215, 60.0], [391.05011, 30.0], [409.059906, 967.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 308.1105 Da; putative annotation: N/A; putative formula: C10H8N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328283", "EXTRACTSCAN": "6744", "SCANS": "6744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-8900000000-9395cefafd243bd2881c"}, "peaks": [[59.013699, 295.0], [71.013802, 298.0], [72.993103, 13.0], [85.029503, 43.0], [87.008598, 46.0], [89.024399, 999.0], [101.024399, 235.0], [113.024399, 270.0], [119.034897, 209.0], [125.024399, 34.0], [131.034698, 44.0], [143.034897, 183.0], [145.062103, 30.0], [149.045502, 44.0], [161.045502, 143.0], [179.056, 509.0], [185.046295, 18.0], [203.056503, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 222.074 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_89.BLANK.5:scan:342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328284", "EXTRACTSCAN": "6745", "SCANS": "6745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9624000000-7d44ef223f1c2b5f91e0"}, "peaks": [[57.975201, 114.0], [57.9841, 82.0], [58.979301, 28.0], [59.013, 979.0], [60.977699, 56.0], [61.987598, 76.0], [61.993, 45.0], [71.013901, 435.0], [73.0308, 62.0], [89.023201, 999.0], [95.016197, 18.0], [101.0196, 18.0], [111.082497, 95.0], [113.025497, 179.0], [113.033997, 57.0], [113.0438, 38.0], [117.022598, 39.0], [119.034203, 455.0], [119.049301, 98.0], [128.012207, 81.0], [131.026001, 41.0], [146.984802, 22.0], [149.042206, 66.0], [149.048294, 110.0], [161.047394, 137.0], [176.979904, 72.0], [179.058807, 225.0], [179.076202, 24.0], [186.990097, 25.0], [189.972198, 413.0], [221.109299, 80.0], [221.124405, 161.0], [237.086304, 111.0], [237.1026, 83.0], [251.028, 190.0], [261.096802, 58.0], [269.033691, 89.0], [275.030212, 60.0], [293.037689, 123.0], [313.080811, 32.0], [313.089111, 297.0], [313.099792, 202.0], [322.857391, 65.0], [341.110413, 859.0], [341.147705, 111.0], [401.308014, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 42.0096 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:5075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328285", "EXTRACTSCAN": "6746", "SCANS": "6746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-7dcda139b0052c5f2ddb"}, "peaks": [[91.059097, 119.0], [103.055298, 522.0], [132.054092, 136.0], [134.022202, 46.0], [144.046204, 440.0], [145.064499, 95.0], [147.040207, 95.0], [147.0495, 286.0], [162.022903, 150.0], [162.060593, 50.0], [163.027298, 79.0], [164.070908, 999.0], [206.052795, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 392.1474 Da; putative annotation: N/A; putative formula: C15H21N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:28_st2a_1h:scan:3685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328286", "EXTRACTSCAN": "6747", "SCANS": "6747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-66f8279df7236e0ee59b"}, "peaks": [[59.7244, 16.0], [60.215698, 17.0], [62.094898, 17.0], [64.377602, 16.0], [68.652298, 17.0], [69.859802, 16.0], [85.687103, 16.0], [121.028198, 31.0], [125.058502, 16.0], [133.028, 51.0], [134.035995, 667.0], [137.022995, 45.0], [143.983093, 15.0], [149.0233, 65.0], [149.059692, 222.0], [150.031097, 122.0], [156.268799, 18.0], [165.054703, 108.0], [178.026398, 374.0], [192.041794, 19.0], [193.049698, 999.0], [195.065002, 22.0], [216.111298, 18.0], [217.885696, 20.0], [217.892593, 36.0], [236.551697, 16.0], [271.43689, 17.0], [276.023712, 18.0], [300.98349, 22.0], [312.435089, 18.0], [334.434692, 19.0], [335.710114, 18.0], [388.666901, 16.0], [493.106903, 17.0], [518.421997, 17.0], [576.171082, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 754.4537 Da; putative annotation: N/A; putative formula: C37H70O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "915.499000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:9314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328287", "EXTRACTSCAN": "6748", "SCANS": "6748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ht9-5900010130-6cef9152386f6d6e3cc7"}, "peaks": [[71.013, 461.0], [73.028603, 226.0], [78.613503, 16.0], [83.0131, 77.0], [85.028603, 243.0], [87.008003, 31.0], [88.759499, 16.0], [89.023598, 196.0], [89.697899, 17.0], [95.013, 44.0], [95.357697, 16.0], [97.0289, 51.0], [97.2034, 16.0], [99.008003, 88.0], [101.023598, 653.0], [102.348602, 17.0], [103.0392, 124.0], [108.507401, 17.0], [109.021004, 14.0], [109.028801, 21.0], [113.023598, 339.0], [115.039299, 65.0], [119.034302, 51.0], [125.023598, 63.0], [127.039299, 41.0], [131.034103, 27.0], [143.0345, 132.0], [143.070099, 16.0], [145.049896, 50.0], [159.029495, 97.0], [161.044998, 447.0], [163.060806, 83.0], [165.930603, 18.0], [192.666397, 17.0], [205.071701, 38.0], [211.438293, 17.0], [217.678497, 31.0], [252.923096, 18.0], [266.5513, 18.0], [289.093292, 45.0], [303.503601, 33.0], [306.464386, 17.0], [318.707886, 18.0], [352.723907, 18.0], [377.982086, 18.0], [393.791412, 18.0], [511.343597, 39.0], [577.375183, 272.0], [723.433777, 361.0], [869.492676, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 838.4202 Da; putative annotation: N/A; putative formula: C45H58N8O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328288", "EXTRACTSCAN": "6749", "SCANS": "6749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5900001103-394fe1e0402021d4a58e"}, "peaks": [[71.012802, 384.0], [73.028397, 128.0], [83.455299, 37.0], [85.028397, 143.0], [87.007797, 83.0], [89.023399, 505.0], [90.5168, 38.0], [90.733498, 39.0], [95.012703, 54.0], [97.028397, 80.0], [99.007698, 61.0], [101.023399, 581.0], [102.329697, 54.0], [104.2118, 43.0], [113.0233, 400.0], [116.472198, 39.0], [119.033897, 311.0], [123.701698, 44.0], [123.839897, 45.0], [125.0233, 123.0], [131.033997, 115.0], [143.033798, 130.0], [145.293793, 44.0], [159.028702, 68.0], [161.044403, 275.0], [162.854904, 41.0], [175.075897, 43.0], [179.055496, 180.0], [197.614304, 48.0], [219.946106, 51.0], [221.066101, 171.0], [272.182587, 40.0], [307.900085, 43.0], [467.297485, 103.0], [569.574219, 47.0], [595.853516, 49.0], [611.345215, 74.0], [629.353577, 403.0], [670.927185, 47.0], [791.407227, 328.0], [934.406372, 51.0], [953.459229, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309201 Coumaroyl + C6H9O8 (isomer of 843, 844, 846) (delta mass: 338.1008 Da; putative annotation: N/A; putative formula: C9H18N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:4103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328289", "EXTRACTSCAN": "6750", "SCANS": "6750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-7942000000-f3780e8ce6ddd2c42532"}, "peaks": [[51.719101, 60.0], [56.973701, 65.0], [82.950897, 59.0], [83.492897, 57.0], [83.561897, 63.0], [84.090797, 55.0], [85.028503, 999.0], [90.411903, 56.0], [103.768097, 60.0], [108.072197, 61.0], [112.573097, 59.0], [129.018494, 138.0], [144.154099, 58.0], [147.029205, 197.0], [153.092194, 66.0], [163.039398, 97.0], [177.560898, 73.0], [191.019104, 795.0], [209.029404, 714.0], [211.939301, 62.0], [272.161987, 68.0], [335.20459, 67.0], [347.27301, 66.0], [355.066803, 263.0], [375.952515, 64.0], [394.777588, 62.0], [410.219086, 76.0], [423.379211, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 551.1927 Da; putative annotation: N/A; putative formula: C30H29N7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328290", "EXTRACTSCAN": "6751", "SCANS": "6751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-8891100000-0dfde0f06cbb08d84e39"}, "peaks": [[51.851002, 59.0], [52.145, 44.0], [54.253899, 41.0], [56.3778, 47.0], [57.0336, 60.0], [58.836201, 45.0], [59.012798, 75.0], [72.992104, 168.0], [85.028397, 727.0], [92.864899, 47.0], [92.9272, 44.0], [94.499496, 56.0], [97.050301, 44.0], [106.835403, 48.0], [108.056503, 43.0], [109.600197, 53.0], [110.029198, 44.0], [115.002502, 82.0], [116.579597, 42.0], [129.018402, 89.0], [147.028503, 101.0], [158.709396, 45.0], [165.039597, 65.0], [185.214905, 49.0], [191.019104, 653.0], [203.082108, 57.0], [209.029602, 999.0], [216.207306, 150.0], [216.218399, 88.0], [221.093307, 64.0], [261.058807, 51.0], [265.0354, 56.0], [303.500092, 102.0], [340.317505, 48.0], [345.564789, 50.0], [456.101013, 192.0], [457.109894, 61.0], [548.435181, 55.0], [720.10437, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 232.1036 Da; putative annotation: N/A; putative formula: C13H16N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:2071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328291", "EXTRACTSCAN": "6752", "SCANS": "6752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2923200000-543f1620925de3149131"}, "peaks": [[57.033401, 38.0], [59.0126, 53.0], [72.991898, 48.0], [73.028198, 85.0], [80.963997, 40.0], [83.049004, 22.0], [85.028297, 26.0], [87.007599, 57.0], [95.048897, 23.0], [97.028297, 24.0], [99.043999, 24.0], [109.064697, 31.0], [111.0439, 24.0], [113.0233, 24.0], [113.059601, 23.0], [135.044098, 474.0], [147.080399, 26.0], [163.075806, 30.0], [173.096405, 24.0], [175.111801, 24.0], [177.091293, 28.0], [179.034195, 999.0], [180.037598, 36.0], [181.039505, 29.0], [191.107193, 26.0], [203.1073, 32.0], [203.143707, 28.0], [217.093094, 102.0], [217.123093, 40.0], [229.123093, 22.0], [235.133408, 23.0], [247.134293, 42.0], [261.113495, 23.0], [261.149902, 33.0], [291.12381, 39.0], [291.161285, 34.0], [323.113708, 33.0], [323.149414, 34.0], [335.113586, 22.0], [335.150604, 28.0], [349.129608, 25.0], [367.102112, 35.0], [367.140808, 51.0], [367.177612, 51.0], [373.092987, 351.0], [375.097992, 38.0], [411.093597, 67.0], [411.129608, 206.0], [411.165894, 163.0], [411.202087, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 572.276 Da; putative annotation: N/A; putative formula: C32H32N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328292", "EXTRACTSCAN": "6753", "SCANS": "6753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-2900000000-1c7fff56140274e4b629"}, "peaks": [[73.027702, 101.0], [77.329102, 37.0], [79.053802, 70.0], [79.153198, 42.0], [81.032997, 63.0], [85.027901, 73.0], [87.043503, 344.0], [91.946602, 48.0], [93.302597, 38.0], [96.107903, 37.0], [97.064201, 196.0], [99.043404, 50.0], [101.059196, 216.0], [105.032997, 63.0], [109.0644, 62.0], [111.080101, 127.0], [113.0597, 105.0], [123.043503, 439.0], [123.079903, 51.0], [125.095596, 76.0], [127.075104, 60.0], [135.043701, 433.0], [139.074799, 57.0], [141.090698, 52.0], [149.022598, 231.0], [167.033798, 999.0], [167.064102, 44.0], [169.085403, 78.0], [170.792892, 45.0], [179.033798, 640.0], [219.723495, 42.0], [266.103699, 58.0], [280.119293, 162.0], [307.095398, 53.0], [321.248596, 43.0], [471.791504, 46.0], [680.157898, 55.0], [739.462524, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 314.2461 Da; putative annotation: N/A; putative formula: C18H34O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328293", "EXTRACTSCAN": "6754", "SCANS": "6754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0709000000-4b71a2b92c18be6b5197"}, "peaks": [[126.091003, 15.0], [130.085999, 45.0], [161.096207, 18.0], [163.111603, 749.0], [191.106903, 21.0], [276.196594, 75.0], [313.238403, 26.0], [320.186707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 312.2293 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328294", "EXTRACTSCAN": "6755", "SCANS": "6755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0709000000-9c232fb3fbc4fc9dac06"}, "peaks": [[126.090797, 14.0], [130.0858, 52.0], [161.095993, 17.0], [163.111496, 739.0], [191.106903, 17.0], [276.196808, 78.0], [311.197693, 15.0], [320.186615, 999.0], [321.189301, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-Pyridinyl)-1H-indole-3-carbaldehyde (delta mass: 27.8884 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE75:scan:3948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328295", "EXTRACTSCAN": "6756", "SCANS": "6756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1930000000-1f69b3226f6d5f987d89"}, "peaks": [[54.1861, 88.0], [68.339996, 86.0], [71.441101, 91.0], [85.2089, 88.0], [85.2118, 100.0], [106.528198, 102.0], [110.313202, 103.0], [114.6147, 101.0], [121.257004, 99.0], [130.652298, 106.0], [144.045395, 244.0], [145.048492, 197.0], [157.016296, 111.0], [192.082001, 204.0], [192.928604, 363.0], [193.085297, 999.0], [210.578293, 181.0], [221.0802, 902.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 174.0614 Da; putative annotation: N/A; putative formula: C10H10N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060110:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328296", "EXTRACTSCAN": "6757", "SCANS": "6757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-71577d815d2e28a9d484"}, "peaks": [[101.060799, 44.0], [129.055603, 19.0], [131.492004, 12.0], [131.495697, 15.0], [134.037094, 12.0], [145.050507, 30.0], [149.060898, 13.0], [178.026703, 19.0], [193.041595, 18.0], [193.050507, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 182.0583 Da; putative annotation: N/A; putative formula: C2H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF84_NEG:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328297", "EXTRACTSCAN": "6758", "SCANS": "6758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kl-1495000000-d6a63bba536d83856959"}, "peaks": [[65.290497, 17.0], [72.655998, 16.0], [77.639297, 20.0], [85.231003, 16.0], [93.033997, 221.0], [96.859802, 18.0], [103.682999, 20.0], [114.037201, 57.0], [116.538803, 17.0], [119.048798, 17.0], [120.0448, 30.0], [129.011993, 214.0], [132.020294, 26.0], [133.028793, 124.0], [135.044296, 17.0], [141.124893, 16.0], [145.060699, 21.0], [148.039001, 22.0], [149.021805, 67.0], [152.081894, 40.0], [158.027298, 28.0], [169.689499, 16.0], [172.039307, 29.0], [172.055298, 17.0], [173.472794, 49.0], [180.077194, 27.0], [181.049805, 91.0], [192.076797, 245.0], [200.0578, 50.0], [205.060593, 38.0], [206.017593, 24.0], [206.027298, 371.0], [220.328796, 19.0], [223.053696, 598.0], [231.063904, 28.0], [243.112503, 162.0], [244.988907, 19.0], [249.032806, 263.0], [269.650513, 18.0], [286.1185, 902.0], [303.080109, 18.0], [309.368408, 18.0], [320.10611, 125.0], [330.107697, 174.0], [350.025513, 21.0], [364.095612, 999.0], [385.3815, 19.0], [387.022095, 18.0], [468.1138, 23.0], [488.394592, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 149.4752 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:14587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328298", "EXTRACTSCAN": "6759", "SCANS": "6759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-5c7e8cb7cade58193ca6"}, "peaks": [[59.0135, 36.0], [71.014503, 18.0], [75.008301, 27.0], [85.029297, 103.0], [87.0084, 18.0], [95.014, 25.0], [99.009003, 55.0], [103.002197, 41.0], [113.024002, 367.0], [114.028, 43.0], [115.003502, 18.0], [117.018898, 52.0], [119.086403, 90.0], [120.088699, 11.0], [129.0186, 48.0], [157.015198, 56.0], [162.023102, 42.0], [162.560394, 27.0], [163.025803, 18.0], [163.076004, 999.0], [164.030396, 13.0], [164.079498, 196.0], [165.0858, 57.0], [173.099396, 15.0], [175.023895, 396.0], [176.027893, 65.0], [177.030502, 15.0], [179.099503, 11.0], [191.032303, 12.0], [193.035202, 20.0], [203.083801, 11.0], [216.006195, 45.0], [217.009094, 11.0], [231.029297, 75.0], [237.185196, 18.0], [255.067505, 22.0], [283.165985, 11.0], [288.089203, 67.0], [289.087189, 19.0], [305.162811, 15.0], [307.019104, 12.0], [309.130707, 13.0], [310.11441, 12.0], [310.985809, 50.0], [311.188293, 11.0], [313.205811, 27.0], [317.1492, 12.0], [319.167999, 20.0], [320.156586, 11.0], [323.187286, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spiculisporic acid (delta mass: 350.1697 Da; putative annotation: N/A; putative formula: C15H30N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:3162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328299", "EXTRACTSCAN": "6760", "SCANS": "6760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-0092000000-02eb661966fadff4dc74"}, "peaks": [[59.012299, 12.0], [101.023102, 19.0], [124.015198, 82.0], [145.013107, 58.0], [211.205704, 19.0], [221.190994, 55.0], [239.201294, 999.0], [255.196503, 193.0], [265.180695, 939.0], [283.191315, 315.0], [305.173615, 72.0], [327.181213, 756.0], [677.353271, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:3946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328300", "EXTRACTSCAN": "6761", "SCANS": "6761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0019000000-8eaeafd99c81983bcfba"}, "peaks": [[163.039093, 13.0], [164.046906, 10.0], [175.039093, 45.0], [176.046906, 12.0], [230.094406, 86.0], [231.102097, 30.0], [369.207001, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 266.1156 Da; putative annotation: N/A; putative formula: C14H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328301", "EXTRACTSCAN": "6762", "SCANS": "6762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9660000000-fde2cb8b1ca9193a9b88"}, "peaks": [[55.017502, 17.0], [57.033298, 119.0], [59.009499, 15.0], [59.012501, 355.0], [69.033096, 32.0], [71.012497, 224.0], [71.048698, 18.0], [72.991699, 232.0], [73.028099, 79.0], [75.007301, 60.0], [81.069504, 18.0], [83.012398, 21.0], [85.022697, 14.0], [85.028, 471.0], [85.035698, 10.0], [87.007301, 42.0], [89.022903, 112.0], [95.012398, 104.0], [99.0075, 114.0], [101.023003, 84.0], [103.002296, 138.0], [113.023102, 562.0], [115.002197, 25.0], [117.017799, 41.0], [123.080101, 11.0], [125.095901, 21.0], [129.018097, 33.0], [131.0336, 50.0], [133.013, 19.0], [133.100693, 12.0], [137.095901, 77.0], [151.111603, 93.0], [157.013, 32.0], [175.023697, 73.0], [177.127304, 13.0], [193.034698, 213.0], [193.052002, 10.0], [195.138306, 76.0], [221.118195, 19.0], [239.128693, 999.0], [283.0625, 21.0], [283.119598, 424.0], [283.151886, 15.0], [459.151001, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 297.1055 Da; putative annotation: N/A; putative formula: C8H7N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:10825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328302", "EXTRACTSCAN": "6763", "SCANS": "6763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-9788000000-423d1eaa85d6d13f3e8f"}, "peaks": [[53.5597, 22.0], [54.798698, 28.0], [58.2258, 23.0], [59.013, 81.0], [61.987598, 582.0], [66.6427, 24.0], [66.791496, 22.0], [67.664497, 23.0], [68.616402, 26.0], [68.752296, 24.0], [70.007004, 24.0], [71.013199, 55.0], [83.049599, 306.0], [89.023903, 55.0], [94.879799, 31.0], [101.0606, 89.0], [109.029404, 100.0], [115.076103, 36.0], [121.029297, 363.0], [134.8685, 31.0], [138.212097, 27.0], [147.045303, 165.0], [165.055603, 32.0], [169.013901, 93.0], [179.071304, 120.0], [203.071304, 33.0], [205.086807, 999.0], [206.090103, 130.0], [240.693802, 30.0], [286.832611, 27.0], [293.874786, 26.0], [296.355286, 27.0], [325.108704, 43.0], [327.123688, 937.0], [328.126801, 187.0], [358.424194, 27.0], [372.544403, 27.0], [374.393005, 33.0], [376.058014, 34.0], [389.572205, 34.0], [407.95639, 30.0], [410.237091, 30.0], [523.448181, 36.0], [561.233582, 110.0], [605.406128, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [7'-Formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate (delta mass: 446.2282 Da; putative annotation: N/A; putative formula: C22H42N2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "891.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_GA5_01_8202:scan:544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328303", "EXTRACTSCAN": "6764", "SCANS": "6764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0001900000-4b5fbfc0a6f3180c0b3b"}, "peaks": [[151.037994, 12.0], [179.034698, 16.0], [180.041702, 13.0], [357.208099, 22.0], [375.218414, 17.0], [385.202606, 146.0], [403.213287, 12.0], [445.223694, 999.0], [446.226013, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 34.2854 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S096:scan:4575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328304", "EXTRACTSCAN": "6765", "SCANS": "6765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0012019000-1ee757f9385534bdb158"}, "peaks": [[161.044205, 127.0], [167.021301, 151.0], [179.056396, 142.0], [221.067993, 187.0], [222.999298, 183.0], [227.114197, 105.0], [277.077698, 100.0], [282.007507, 117.0], [290.084412, 102.0], [319.103088, 283.0], [341.086304, 547.0], [357.049713, 126.0], [357.065491, 139.0], [379.060913, 116.0], [383.121307, 188.0], [395.032013, 99.0], [417.044189, 123.0], [425.129089, 178.0], [503.166595, 238.0], [533.177002, 199.0], [534.147888, 108.0], [545.179016, 240.0], [604.148926, 162.0], [608.253479, 132.0], [609.104004, 132.0], [613.118713, 132.0], [613.172729, 99.0], [624.138306, 100.0], [629.13739, 117.0], [632.128723, 101.0], [634.192017, 151.0], [635.151184, 134.0], [651.215271, 153.0], [653.132996, 102.0], [655.237915, 119.0], [659.167603, 188.0], [662.148987, 120.0], [665.216309, 999.0], [666.224304, 376.0], [669.223083, 154.0], [673.198425, 121.0], [674.231628, 173.0], [675.111877, 103.0], [681.159302, 139.0], [684.224915, 104.0], [685.093323, 122.0], [685.183899, 191.0], [688.162292, 140.0], [695.186707, 211.0], [697.274292, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 328.1308 Da; putative annotation: N/A; putative formula: C19H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_A8:scan:730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328305", "EXTRACTSCAN": "6766", "SCANS": "6766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9362030000-d1206de3a363c8d94b89"}, "peaks": [[53.766602, 68.0], [54.205299, 73.0], [59.013199, 574.0], [63.838299, 82.0], [66.213799, 71.0], [68.519699, 91.0], [71.013298, 783.0], [85.028999, 187.0], [87.768799, 101.0], [89.0242, 231.0], [95.540199, 83.0], [97.029297, 103.0], [101.024101, 127.0], [107.600304, 94.0], [113.0242, 145.0], [115.040001, 356.0], [138.380096, 90.0], [151.407104, 86.0], [195.012299, 95.0], [211.076096, 444.0], [213.092606, 235.0], [218.162201, 91.0], [241.087097, 328.0], [266.386688, 101.0], [271.098602, 371.0], [286.802887, 104.0], [324.091797, 110.0], [327.125092, 355.0], [397.155487, 96.0], [507.187714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 45.7328 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.842000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7248:QC3-Top5_neg:scan:5767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328306", "EXTRACTSCAN": "6767", "SCANS": "6767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-6794000000-75a043fe4108bc819a81"}, "peaks": [[54.597801, 87.0], [59.012402, 153.0], [71.012398, 209.0], [72.078697, 121.0], [72.851501, 113.0], [89.022903, 559.0], [101.022797, 205.0], [113.023399, 139.0], [119.0336, 148.0], [167.819504, 131.0], [174.955704, 196.0], [179.056702, 297.0], [188.948593, 282.0], [217.124405, 133.0], [224.859894, 161.0], [252.855392, 172.0], [268.85141, 999.0], [296.846008, 277.0], [312.8414, 569.0], [341.110199, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-4-(4-methoxyphenyl)-1,3-dihydroquinolin-2-one (delta mass: 285.0996 Da; putative annotation: N/A; putative formula: C10H16N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_RA10_01_8260:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328307", "EXTRACTSCAN": "6768", "SCANS": "6768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-0bfd7cf80b847ceaf91a"}, "peaks": [[107.045799, 13.0], [107.434303, 20.0], [148.038696, 94.0], [150.031204, 17.0], [152.731003, 14.0], [154.600204, 15.0], [156.123505, 12.0], [157.794998, 13.0], [194.059494, 15.0], [197.084396, 15.0], [210.059204, 31.0], [222.055298, 11.0], [222.110397, 21.0], [224.0746, 26.0], [226.104401, 58.0], [228.104202, 12.0], [237.076004, 20.0], [240.099503, 33.0], [256.095093, 19.0], [284.093506, 999.0], [568.190918, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Card-20(22)-enolide, 3-[(6-deoxy-4-O-.beta.-D-glucopyranosyl-.alpha.-L-mannopyranosyl)oxy]-14,16-dihydroxy-19-oxo-, (3.beta.,5.beta.,16.beta.)- (delta mass: 23.0024 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "734.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_GA5_01_8202:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328308", "EXTRACTSCAN": "6769", "SCANS": "6769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0100005900-61eb183d1f42f8013ff1"}, "peaks": [[99.480499, 24.0], [101.031502, 59.0], [112.367599, 15.0], [112.990997, 22.0], [119.033997, 18.0], [143.046295, 29.0], [169.9478, 14.0], [193.049606, 42.0], [320.814789, 23.0], [329.689392, 13.0], [339.874512, 11.0], [340.057007, 24.0], [344.653809, 17.0], [346.317413, 22.0], [358.638611, 16.0], [359.174194, 19.0], [487.257812, 23.0], [505.239014, 18.0], [505.285095, 16.0], [513.254517, 39.0], [532.276672, 32.0], [572.278198, 19.0], [647.286072, 19.0], [649.367615, 28.0], [667.29248, 108.0], [675.306702, 260.0], [676.310791, 36.0], [693.314514, 392.0], [694.333313, 46.0], [709.766479, 14.0], [709.999329, 19.0], [710.241516, 11.0], [711.322021, 999.0], [711.468018, 23.0], [711.914612, 13.0], [712.321777, 228.0], [712.562988, 12.0], [712.719177, 10.0], [714.883484, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 372.1783 Da; putative annotation: N/A; putative formula: C18H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Final:scan:11173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328309", "EXTRACTSCAN": "6770", "SCANS": "6770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4369000000-4f4a7413abc2a0dd34e1"}, "peaks": [[57.994301, 21.0], [59.013, 52.0], [63.553501, 22.0], [68.269997, 22.0], [71.756897, 18.0], [72.773399, 22.0], [73.028603, 24.0], [74.759399, 20.0], [80.044899, 20.0], [80.182198, 23.0], [80.484299, 23.0], [83.013199, 52.0], [83.049698, 278.0], [91.913902, 43.0], [95.299004, 20.0], [96.3508, 23.0], [109.029404, 85.0], [112.985802, 22.0], [121.029297, 299.0], [140.905899, 21.0], [147.045105, 65.0], [179.071106, 53.0], [203.071594, 26.0], [205.0867, 726.0], [205.096207, 40.0], [206.089996, 60.0], [209.1185, 64.0], [218.549896, 31.0], [230.247604, 22.0], [232.910995, 25.0], [279.156494, 21.0], [300.998413, 32.0], [327.123596, 999.0], [328.127014, 261.0], [367.376007, 25.0], [621.817017, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 374.1938 Da; putative annotation: N/A; putative formula: C18H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:11303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328310", "EXTRACTSCAN": "6771", "SCANS": "6771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2569000000-1757b531cc8cf70c318b"}, "peaks": [[50.8862, 24.0], [55.7197, 31.0], [68.456299, 28.0], [77.695602, 29.0], [78.399902, 30.0], [83.049599, 204.0], [87.574203, 31.0], [109.029198, 65.0], [112.985397, 56.0], [121.029404, 292.0], [125.024399, 37.0], [128.322205, 39.0], [143.833496, 33.0], [147.044998, 100.0], [151.721207, 36.0], [169.013901, 38.0], [179.071198, 119.0], [205.086594, 782.0], [206.090393, 66.0], [225.149002, 33.0], [327.12381, 999.0], [328.127197, 280.0], [368.801208, 38.0], [434.281311, 34.0], [510.694885, 45.0], [639.715515, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 385.1903 Da; putative annotation: N/A; putative formula: C23H23N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "560.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328311", "EXTRACTSCAN": "6772", "SCANS": "6772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4709040000-75af8fc8e2eae3cc5ad3"}, "peaks": [[71.014099, 60.0], [75.009003, 47.0], [85.0299, 422.0], [87.009201, 56.0], [89.024902, 27.0], [95.014297, 222.0], [99.0093, 158.0], [103.004204, 51.0], [111.0093, 12.0], [113.024902, 992.0], [115.004303, 42.0], [117.019897, 55.0], [129.020096, 59.0], [157.015305, 30.0], [173.472702, 18.0], [175.025803, 236.0], [280.063385, 34.0], [294.078888, 65.0], [309.103088, 37.0], [309.138794, 15.0], [310.110992, 15.0], [337.134399, 84.0], [338.141998, 716.0], [355.144806, 106.0], [356.152802, 126.0], [366.173401, 372.0], [384.184204, 366.0], [560.217285, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 555.4497 Da; putative annotation: N/A; putative formula: C32H61NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "734.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_H4:scan:2230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328312", "EXTRACTSCAN": "6773", "SCANS": "6773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2a-7900010000-1983aa6033919040258b"}, "peaks": [[59.013401, 999.0], [65.070099, 257.0], [66.190804, 270.0], [68.047997, 278.0], [71.013603, 776.0], [82.125099, 247.0], [89.024597, 300.0], [99.392197, 355.0], [101.024597, 491.0], [101.061203, 405.0], [109.066299, 372.0], [113.024902, 301.0], [115.040703, 965.0], [118.905602, 287.0], [123.969803, 305.0], [133.303406, 251.0], [145.051407, 882.0], [337.349487, 345.0], [513.723816, 392.0], [554.44458, 337.0], [734.504578, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 356.1256 Da; putative annotation: N/A; putative formula: C20H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RM_BESC-13-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run953:scan:1194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328313", "EXTRACTSCAN": "6774", "SCANS": "6774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0909-5932000000-293254312abf877d8a0f"}, "peaks": [[58.005299, 79.0], [59.013199, 529.0], [71.013397, 751.0], [72.992699, 130.0], [83.013496, 31.0], [85.029198, 159.0], [87.008499, 91.0], [89.0242, 999.0], [95.013603, 53.0], [101.024498, 288.0], [108.021896, 289.0], [109.029297, 256.0], [113.0243, 215.0], [119.034897, 363.0], [121.029602, 86.0], [123.045502, 178.0], [136.016403, 41.0], [143.035004, 88.0], [143.050293, 42.0], [145.0298, 180.0], [145.065994, 43.0], [149.0466, 32.0], [151.040207, 63.0], [159.0448, 252.0], [160.016907, 82.0], [160.052902, 777.0], [161.045502, 109.0], [172.053101, 57.0], [173.060699, 201.0], [174.031998, 45.0], [175.039993, 54.0], [175.076706, 165.0], [179.056198, 264.0], [187.040207, 71.0], [188.048096, 36.0], [204.042496, 483.0], [215.0345, 49.0], [217.0504, 50.0], [219.066193, 654.0], [231.066498, 35.0], [281.082214, 136.0], [295.061798, 40.0], [295.096588, 46.0], [296.105011, 91.0], [311.128998, 748.0], [325.108795, 56.0], [355.1185, 424.0], [435.829407, 31.0], [535.182129, 271.0], [535.325806, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 60.0241 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:3729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328314", "EXTRACTSCAN": "6775", "SCANS": "6775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0201049700-57f3c57303335a9d8293"}, "peaks": [[143.040695, 20.0], [161.045395, 156.0], [179.060699, 37.0], [181.061996, 15.0], [221.067902, 12.0], [323.10199, 55.0], [341.108795, 67.0], [383.115814, 55.0], [425.128998, 69.0], [503.158813, 138.0], [545.172729, 306.0], [587.193176, 14.0], [665.216614, 999.0], [707.247986, 30.0], [707.279785, 44.0], [725.075073, 60.0], [725.161987, 60.0], [725.22998, 30.0], [725.257019, 45.0], [725.27417, 188.0], [725.307922, 225.0], [725.338074, 30.0], [725.369812, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 684.1888 Da; putative annotation: N/A; putative formula: C30H37N8O3PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098375_n:scan:112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328315", "EXTRACTSCAN": "6776", "SCANS": "6776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-9701000000-884a670212941e37dd0e"}, "peaks": [[53.1548, 41.0], [54.591099, 42.0], [56.989201, 49.0], [57.974098, 60.0], [58.017399, 43.0], [59.012402, 296.0], [61.9869, 631.0], [67.356697, 47.0], [71.012199, 235.0], [75.007103, 109.0], [85.027901, 60.0], [87.007202, 168.0], [89.023003, 671.0], [92.926498, 999.0], [94.9235, 735.0], [96.920403, 78.0], [101.023003, 507.0], [102.169403, 59.0], [105.017403, 89.0], [106.715599, 62.0], [113.023003, 322.0], [119.033203, 184.0], [119.945602, 558.0], [121.942802, 242.0], [125.023697, 82.0], [126.903801, 67.0], [131.033707, 75.0], [143.033905, 230.0], [146.964401, 84.0], [161.044693, 117.0], [167.020203, 216.0], [167.033707, 59.0], [172.042892, 65.0], [179.054596, 524.0], [184.792404, 51.0], [199.5634, 61.0], [200.177597, 55.0], [221.066605, 254.0], [341.108185, 124.0], [351.593109, 63.0], [365.1073, 67.0], [383.119507, 469.0], [545.170776, 218.0], [547.008606, 69.0], [568.698975, 72.0], [605.678406, 91.0], [631.447327, 54.0], [674.662476, 65.0], [704.654724, 65.0], [718.479675, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 154.0181 Da; putative annotation: N/A; putative formula: C7H7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:1908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328316", "EXTRACTSCAN": "6777", "SCANS": "6777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1900000000-523e381588bc31db7cbe"}, "peaks": [[68.994904, 71.0], [68.995201, 125.0], [68.995499, 166.0], [68.995796, 133.0], [68.996002, 78.0], [74.024399, 96.0], [74.024696, 100.0], [84.044998, 142.0], [84.045403, 220.0], [84.0457, 220.0], [84.046097, 141.0], [96.959999, 79.0], [96.960503, 76.0], [101.0718, 112.0], [101.072197, 140.0], [101.072701, 104.0], [107.024803, 87.0], [107.025299, 93.0], [109.040703, 98.0], [109.041199, 90.0], [125.034698, 92.0], [125.0354, 150.0], [125.036003, 165.0], [125.036697, 112.0], [127.049599, 248.0], [127.050301, 568.0], [127.051003, 915.0], [127.051697, 999.0], [127.052399, 679.0], [127.053001, 352.0], [127.053703, 102.0], [128.033905, 143.0], [128.034607, 276.0], [128.035294, 409.0], [128.035995, 376.0], [128.036697, 233.0], [128.037399, 101.0], [145.059402, 99.0], [145.060196, 334.0], [145.061005, 637.0], [145.061798, 929.0], [145.062698, 842.0], [145.063507, 521.0], [145.064301, 225.0], [183.009506, 99.0], [183.010696, 203.0], [183.011902, 314.0], [183.013, 313.0], [183.014206, 201.0], [183.015396, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 198.1258 Da; putative annotation: N/A; putative formula: C11H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B4:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328317", "EXTRACTSCAN": "6778", "SCANS": "6778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-4945000000-1f4aedadbd6b32554b2b"}, "peaks": [[58.029598, 77.0], [71.014099, 23.0], [71.686897, 22.0], [74.024803, 197.0], [78.959198, 98.0], [79.403397, 18.0], [79.957298, 38.0], [80.965103, 71.0], [86.025002, 71.0], [86.991203, 27.0], [87.056, 22.0], [90.001801, 18.0], [99.056396, 173.0], [102.055901, 22.0], [109.040901, 22.0], [124.007301, 141.0], [128.035294, 442.0], [135.056503, 29.0], [143.046204, 551.0], [145.0616, 33.0], [146.046005, 66.0], [153.067093, 76.0], [160.007004, 152.0], [166.098694, 18.0], [177.033707, 71.0], [179.045395, 128.0], [190.582199, 18.0], [210.088806, 172.0], [242.078201, 25.0], [254.078201, 198.0], [272.088287, 321.0], [288.066193, 73.0], [306.076691, 999.0], [313.466888, 17.0], [314.560394, 18.0], [368.995514, 18.0], [504.203003, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 172.1102 Da; putative annotation: N/A; putative formula: C9H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_C12:scan:1138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328318", "EXTRACTSCAN": "6779", "SCANS": "6779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-3924000000-0e3006781d1a6da99adc"}, "peaks": [[58.029598, 115.0], [58.9958, 23.0], [71.229301, 18.0], [72.131302, 15.0], [74.024696, 225.0], [78.716003, 15.0], [78.959198, 16.0], [79.957298, 35.0], [80.965103, 17.0], [86.024597, 76.0], [87.056297, 62.0], [97.040604, 17.0], [99.056198, 161.0], [101.071602, 19.0], [102.056099, 20.0], [124.007103, 111.0], [125.035202, 16.0], [127.051003, 18.0], [128.035294, 558.0], [135.056396, 21.0], [137.071304, 15.0], [141.066895, 35.0], [143.046097, 768.0], [145.061798, 23.0], [146.046005, 66.0], [153.066696, 35.0], [154.062103, 22.0], [160.007202, 168.0], [166.097504, 17.0], [167.046402, 60.0], [167.082596, 17.0], [177.033905, 24.0], [179.046005, 193.0], [185.056503, 22.0], [197.056, 16.0], [210.087906, 144.0], [242.079498, 20.0], [254.078506, 209.0], [272.088501, 249.0], [288.065704, 93.0], [306.076508, 999.0], [389.657715, 16.0], [478.186096, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Procyanidin B2 (delta mass: 1.9936 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090891:PF5_ESI-R5B_MS2_ACN8-22_M1_V10_1-5_01_4309:scan:926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328319", "EXTRACTSCAN": "6780", "SCANS": "6780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-0391820000-15f76277b4eb6fc3e3cc"}, "peaks": [[125.023399, 375.0], [156.2836, 53.0], [156.982498, 41.0], [160.247192, 35.0], [161.024704, 181.0], [169.998001, 31.0], [173.683304, 32.0], [179.511597, 39.0], [191.380005, 56.0], [203.600204, 32.0], [215.742493, 38.0], [226.524902, 32.0], [229.056702, 31.0], [240.647202, 44.0], [245.051697, 72.0], [250.494904, 32.0], [251.368896, 41.0], [255.555695, 50.0], [256.681, 37.0], [273.032104, 48.0], [276.290192, 46.0], [281.051208, 34.0], [287.057007, 110.0], [288.061401, 65.0], [288.562897, 34.0], [289.076385, 999.0], [290.076904, 203.0], [291.0755, 72.0], [299.051086, 75.0], [302.713013, 31.0], [319.174988, 31.0], [339.084412, 63.0], [371.522186, 32.0], [381.104187, 60.0], [382.627899, 39.0], [399.986206, 34.0], [407.077209, 586.0], [408.082886, 207.0], [409.084686, 80.0], [422.227509, 36.0], [424.88559, 41.0], [425.085999, 665.0], [426.083496, 137.0], [451.104614, 279.0], [452.112091, 61.0], [532.163574, 36.0], [572.61499, 31.0], [577.131409, 236.0], [578.135498, 137.0], [579.138916, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 157.0607 Da; putative annotation: N/A; putative formula: C4H7N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D20_NEG:scan:1946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328320", "EXTRACTSCAN": "6781", "SCANS": "6781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4905000000-e893c74a08050da71792"}, "peaks": [[67.242699, 43.0], [69.4655, 36.0], [75.008202, 37.0], [85.0289, 321.0], [89.501801, 40.0], [94.270203, 36.0], [95.013, 158.0], [99.007797, 111.0], [103.002899, 62.0], [108.732399, 44.0], [113.023697, 738.0], [137.191406, 40.0], [146.414398, 39.0], [150.055496, 364.0], [150.674301, 37.0], [151.437607, 36.0], [173.473099, 78.0], [175.024002, 198.0], [229.119995, 45.0], [326.086609, 999.0], [364.213287, 42.0], [425.741089, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 834.1988 Da; putative annotation: N/A; putative formula: C38H38N6O12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1046.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328321", "EXTRACTSCAN": "6782", "SCANS": "6782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090100000-837d1b2186c0d879db4d"}, "peaks": [[79.956398, 23.0], [80.9646, 28.0], [92.080803, 16.0], [212.002197, 999.0], [213.005493, 59.0], [291.959106, 40.0], [425.012207, 206.0], [426.015198, 24.0], [446.992889, 11.0], [629.103577, 84.0], [630.099121, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanine - 40.0 eV (delta mass: 216.004 Da; putative annotation: N/A; putative formula: C4H9O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC25_MSMS_200_400:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328322", "EXTRACTSCAN": "6783", "SCANS": "6783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-6910000000-f76e146e1f083c48ae60"}, "peaks": [[51.486099, 46.0], [53.796398, 39.0], [59.4361, 34.0], [61.129101, 48.0], [65.998497, 352.0], [66.009697, 888.0], [68.995796, 968.0], [69.200996, 41.0], [82.040901, 110.0], [90.010002, 51.0], [105.631699, 47.0], [107.036598, 76.0], [108.020103, 255.0], [112.985603, 185.0], [123.779099, 41.0], [126.030899, 719.0], [133.015701, 999.0], [133.025696, 65.0], [141.2052, 55.0], [150.042007, 950.0], [209.636597, 52.0], [227.003799, 45.0], [269.996887, 52.0], [282.084808, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Thienyl)-1H-imidazole (delta mass: 214.0027 Da; putative annotation: N/A; putative formula: C11H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:6889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328323", "EXTRACTSCAN": "6784", "SCANS": "6784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-02dc2783fb472fa4845e"}, "peaks": [[57.975101, 95.0], [63.023499, 82.0], [65.0028, 187.0], [80.575302, 20.0], [83.013802, 93.0], [91.018799, 28.0], [91.713303, 23.0], [95.050499, 24.0], [99.925903, 49.0], [107.013901, 248.0], [109.029099, 35.0], [117.045998, 157.0], [124.016502, 29.0], [130.993393, 26.0], [133.029404, 44.0], [136.0168, 90.0], [148.009293, 260.0], [149.018005, 999.0], [151.003998, 328.0], [152.011398, 64.0], [158.035995, 445.0], [169.014206, 49.0], [171.000107, 77.0], [171.045593, 38.0], [174.013107, 74.0], [174.030304, 21.0], [178.999207, 37.0], [199.040497, 146.0], [201.020294, 37.0], [227.0354, 33.0], [243.030594, 125.0], [271.025513, 209.0], [300.029114, 57.0], [300.862793, 24.0], [357.406494, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 354.2053 Da; putative annotation: N/A; putative formula: C20H34OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:3820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328324", "EXTRACTSCAN": "6785", "SCANS": "6785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9400030000-92658878f670bc62d9bf"}, "peaks": [[52.916, 61.0], [55.017502, 66.0], [57.033199, 69.0], [59.012501, 782.0], [60.592602, 57.0], [69.9058, 263.0], [71.012604, 550.0], [73.028, 109.0], [85.028198, 135.0], [89.023201, 374.0], [90.374802, 62.0], [96.777802, 123.0], [99.007599, 94.0], [100.930298, 60.0], [101.023201, 288.0], [113.022903, 156.0], [115.002197, 76.0], [119.033302, 92.0], [122.578598, 50.0], [124.729599, 64.0], [131.034103, 65.0], [149.044495, 194.0], [161.044907, 64.0], [179.055099, 107.0], [183.024002, 68.0], [269.443512, 63.0], [371.208191, 205.0], [446.085205, 63.0], [502.678192, 64.0], [503.25061, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 220.1089 Da; putative annotation: N/A; putative formula: C7H17N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328325", "EXTRACTSCAN": "6786", "SCANS": "6786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9401000000-9fe20f584a844748cce9"}, "peaks": [[54.033199, 67.0], [56.910301, 71.0], [57.0331, 123.0], [59.010101, 54.0], [59.012501, 552.0], [60.309399, 69.0], [67.3284, 64.0], [71.012497, 388.0], [72.991501, 282.0], [73.028, 513.0], [75.007301, 398.0], [85.028, 999.0], [86.128899, 80.0], [87.006897, 103.0], [89.023102, 179.0], [95.012398, 165.0], [99.007401, 160.0], [101.023201, 90.0], [103.002197, 181.0], [113.016098, 111.0], [113.023102, 969.0], [115.002098, 116.0], [117.017601, 101.0], [131.033798, 109.0], [147.276001, 85.0], [175.0242, 134.0], [193.034698, 321.0], [337.917999, 83.0], [345.153809, 426.0], [364.31601, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 240.172 Da; putative annotation: N/A; putative formula: C14H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328326", "EXTRACTSCAN": "6787", "SCANS": "6787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9530000000-9a929863d43dba07e55f"}, "peaks": [[53.415298, 97.0], [55.692402, 109.0], [57.033298, 181.0], [59.012501, 361.0], [59.7827, 117.0], [71.012497, 298.0], [72.991798, 280.0], [75.007301, 164.0], [83.023598, 120.0], [83.047501, 124.0], [85.028, 913.0], [85.073502, 116.0], [89.0233, 145.0], [95.012802, 202.0], [99.007301, 119.0], [106.686401, 119.0], [107.328102, 126.0], [110.0345, 375.0], [113.022797, 688.0], [153.041107, 546.0], [195.173904, 153.0], [224.253296, 117.0], [239.163895, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100959 Kaempferol-3-Glucoside-2''-Rhamnoside-7-Rhamnoside|Kaem-3-Glc-2''-Rha-7-Rha|Kaempferol-3-Glucoside-2-Rhamnoside,-7-Rhamnoside? (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328327", "EXTRACTSCAN": "6788", "SCANS": "6788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001u-0090030200-5edaba0e9ca86712d7d1"}, "peaks": [[59.729599, 41.0], [67.071999, 46.0], [69.2836, 47.0], [86.794197, 41.0], [95.068199, 49.0], [153.661407, 48.0], [160.754593, 52.0], [161.024094, 56.0], [255.0298, 138.0], [283.024811, 699.0], [284.031891, 999.0], [285.0401, 707.0], [286.043396, 76.0], [327.051392, 72.0], [430.088104, 165.0], [431.095093, 58.0], [593.151184, 765.0], [594.15509, 167.0], [650.35791, 59.0], [739.211975, 424.0], [740.214478, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 118.0673 Da; putative annotation: N/A; putative formula: C3H10N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:13638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328328", "EXTRACTSCAN": "6789", "SCANS": "6789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0293000000-b65d683d82ce7f57905c"}, "peaks": [[59.017101, 42.0], [60.976398, 64.0], [99.079399, 22.0], [120.055397, 36.0], [135.080597, 227.0], [139.111206, 26.0], [157.082001, 55.0], [160.048798, 28.0], [162.102798, 62.0], [171.097504, 71.0], [187.094894, 134.0], [201.128693, 46.0], [203.146103, 78.0], [225.172195, 33.0], [243.172394, 373.0], [244.171799, 85.0], [270.189392, 54.0], [287.199707, 999.0], [288.201813, 167.0], [295.247589, 131.0], [296.253815, 75.0], [313.263, 173.0], [313.299408, 19.0], [314.25589, 58.0], [331.189606, 396.0], [331.244202, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 61.9964 Da; putative annotation: N/A; putative formula: H2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:6010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328329", "EXTRACTSCAN": "6790", "SCANS": "6790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9t-0394000000-77a8903e16e738850bbe"}, "peaks": [[94.031998, 89.0], [110.027199, 102.0], [112.037903, 103.0], [114.061699, 92.0], [117.032303, 47.0], [119.049797, 106.0], [123.037697, 84.0], [130.085007, 209.0], [131.046295, 50.0], [134.037903, 163.0], [143.047699, 52.0], [147.048203, 52.0], [152.110794, 53.0], [159.043198, 252.0], [161.059998, 69.0], [163.039795, 55.0], [186.060104, 59.0], [187.037399, 59.0], [205.127899, 62.0], [208.087006, 70.0], [209.049805, 63.0], [218.0979, 64.0], [225.093903, 65.0], [227.030197, 49.0], [233.127106, 404.0], [237.0504, 50.0], [251.069702, 894.0], [252.078003, 146.0], [253.087799, 69.0], [254.100296, 52.0], [263.065796, 70.0], [267.089386, 88.0], [269.073212, 53.0], [279.06839, 235.0], [280.072693, 253.0], [295.085205, 93.0], [295.105713, 56.0], [295.127808, 999.0], [313.15271, 57.0], [319.128906, 77.0], [321.182312, 136.0], [324.05719, 224.0], [339.079712, 299.0], [339.091187, 149.0], [357.057312, 102.0], [357.087891, 61.0], [357.095703, 153.0], [357.105591, 102.0], [357.11969, 61.0], [357.186096, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tuberonic acid glucoside (delta mass: 410.1537 Da; putative annotation: N/A; putative formula: C20H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328330", "EXTRACTSCAN": "6791", "SCANS": "6791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9557000000-50d91a60ae93a175aed1"}, "peaks": [[59.012501, 826.0], [71.012398, 147.0], [72.991798, 14.0], [85.028099, 27.0], [89.023003, 297.0], [91.800499, 15.0], [95.012604, 13.0], [101.023003, 171.0], [113.023003, 127.0], [116.070396, 13.0], [119.0336, 152.0], [131.033905, 12.0], [143.034195, 11.0], [163.036499, 150.0], [163.111603, 119.0], [187.073303, 13.0], [207.101807, 356.0], [208.106903, 13.0], [225.113403, 13.0], [229.084, 124.0], [247.095001, 197.0], [289.105408, 79.0], [291.084808, 27.0], [301.104889, 10.0], [321.083008, 20.0], [387.165802, 999.0], [388.169586, 60.0], [409.147491, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 154.0239 Da; putative annotation: N/A; putative formula: C3H2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run90:scan:4128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328331", "EXTRACTSCAN": "6792", "SCANS": "6792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-4980000000-f55e4fd351c72bcd8bcf"}, "peaks": [[59.013302, 35.0], [59.874699, 19.0], [71.013397, 274.0], [73.029099, 93.0], [83.108101, 20.0], [85.029198, 91.0], [87.0084, 116.0], [87.831497, 22.0], [89.024101, 28.0], [99.0084, 37.0], [101.0243, 212.0], [103.655403, 23.0], [108.719299, 23.0], [111.340599, 25.0], [113.024696, 158.0], [129.019608, 24.0], [131.035004, 410.0], [141.016998, 37.0], [143.034607, 35.0], [151.001999, 30.0], [153.016495, 35.0], [156.455093, 24.0], [159.030106, 60.0], [161.0457, 456.0], [183.880493, 24.0], [213.037292, 122.0], [220.915497, 29.0], [221.005096, 30.0], [221.066696, 999.0], [243.048798, 230.0], [249.395294, 25.0], [260.768402, 23.0], [303.070312, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 59.9576 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:5595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328332", "EXTRACTSCAN": "6793", "SCANS": "6793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009100000-9df5e8fd4f609109162c"}, "peaks": [[96.816101, 11.0], [118.725601, 10.0], [179.108704, 16.0], [188.371994, 11.0], [191.108704, 56.0], [286.887512, 11.0], [313.218292, 183.0], [315.226196, 12.0], [339.197693, 92.0], [357.208405, 999.0], [359.2146, 98.0], [417.215088, 128.0], [417.350403, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 142.0265 Da; putative annotation: N/A; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_67LM_BESC-847-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run153:scan:1634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328333", "EXTRACTSCAN": "6794", "SCANS": "6794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-5790000000-551f940a86fffee37e84"}, "peaks": [[54.202202, 31.0], [59.0131, 161.0], [60.4067, 36.0], [65.275002, 42.0], [71.013298, 474.0], [71.4207, 34.0], [73.0289, 149.0], [75.0084, 39.0], [77.220596, 35.0], [81.1334, 33.0], [83.013496, 43.0], [85.029198, 167.0], [88.020699, 39.0], [89.024101, 430.0], [92.431801, 34.0], [94.305702, 39.0], [96.959999, 93.0], [97.029099, 43.0], [98.820198, 40.0], [99.008499, 90.0], [101.024399, 370.0], [103.0401, 107.0], [111.008598, 47.0], [112.576302, 33.0], [113.0242, 128.0], [115.039803, 100.0], [119.035103, 119.0], [127.0037, 313.0], [129.019196, 103.0], [131.034897, 421.0], [133.050507, 163.0], [157.013397, 46.0], [159.029694, 404.0], [161.046005, 217.0], [175.837006, 38.0], [220.147095, 200.0], [221.154495, 416.0], [236.105301, 585.0], [245.065903, 179.0], [249.087097, 41.0], [275.078094, 47.0], [275.105286, 53.0], [291.817413, 36.0], [293.056793, 63.0], [293.087494, 999.0], [293.122803, 193.0], [293.176788, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 258.1058 Da; putative annotation: N/A; putative formula: C12H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:1181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328334", "EXTRACTSCAN": "6795", "SCANS": "6795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-9a537eb9339a707f640e"}, "peaks": [[59.012402, 144.0], [61.987, 17.0], [71.012398, 153.0], [87.007401, 12.0], [89.023003, 508.0], [101.023003, 156.0], [113.023102, 117.0], [119.033798, 282.0], [126.059502, 132.0], [131.033798, 11.0], [143.033707, 51.0], [149.044403, 14.0], [161.0448, 130.0], [179.055298, 999.0], [180.059296, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 422.0985 Da; putative annotation: N/A; putative formula: C20H18N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:1814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328335", "EXTRACTSCAN": "6796", "SCANS": "6796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9830600000-6e7467adc63497a09518"}, "peaks": [[55.542702, 40.0], [59.012501, 543.0], [68.996902, 228.0], [69.033096, 116.0], [71.012604, 411.0], [71.108398, 53.0], [71.1119, 80.0], [74.141602, 35.0], [77.368698, 36.0], [82.136597, 40.0], [85.028099, 52.0], [89.023102, 445.0], [93.033096, 50.0], [95.048798, 48.0], [101.023003, 403.0], [111.007103, 79.0], [113.022903, 199.0], [119.033203, 185.0], [121.027901, 78.0], [137.022705, 58.0], [143.033295, 95.0], [150.030899, 39.0], [161.044601, 96.0], [165.054199, 42.0], [167.033401, 57.0], [169.011902, 47.0], [169.187698, 54.0], [179.055298, 396.0], [195.0289, 113.0], [223.060593, 441.0], [237.076797, 58.0], [261.075989, 62.0], [265.072205, 248.0], [283.081512, 102.0], [307.082703, 73.0], [359.450012, 43.0], [371.100891, 43.0], [403.12439, 999.0], [427.123993, 166.0], [445.134796, 273.0], [460.050415, 41.0], [467.082794, 42.0], [601.143311, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 460.3549 Da; putative annotation: N/A; putative formula: C29H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:5801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328336", "EXTRACTSCAN": "6797", "SCANS": "6797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-5900006000-07a52c19ef8700b7929d"}, "peaks": [[52.077702, 15.0], [59.013802, 184.0], [71.013802, 99.0], [72.5989, 30.0], [72.993103, 155.0], [73.029503, 79.0], [76.302399, 16.0], [76.863503, 16.0], [78.959099, 28.0], [85.029297, 71.0], [89.024399, 115.0], [95.014, 30.0], [96.960197, 46.0], [101.024399, 97.0], [103.003403, 100.0], [113.0243, 231.0], [125.097603, 25.0], [131.034805, 86.0], [133.014008, 45.0], [152.995804, 52.0], [157.014206, 29.0], [163.025208, 16.0], [175.023895, 26.0], [187.097397, 45.0], [193.0354, 574.0], [193.053497, 14.0], [193.844604, 15.0], [207.121704, 15.0], [253.2164, 19.0], [255.232697, 25.0], [297.151215, 15.0], [332.673096, 34.0], [361.310211, 26.0], [415.355011, 19.0], [429.334808, 15.0], [473.323914, 58.0], [477.354614, 20.0], [557.744202, 16.0], [616.947327, 18.0], [653.391113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 254.0965 Da; putative annotation: N/A; putative formula: C15H15N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096962_n:scan:846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328337", "EXTRACTSCAN": "6798", "SCANS": "6798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9323000000-6077030716d03cf05cdb"}, "peaks": [[59.012402, 516.0], [71.012299, 279.0], [72.072197, 70.0], [77.484703, 55.0], [87.007401, 999.0], [89.022903, 436.0], [90.142601, 60.0], [101.023003, 266.0], [104.651299, 59.0], [113.023201, 160.0], [119.033501, 80.0], [167.070297, 114.0], [179.055603, 63.0], [181.049301, 98.0], [190.088898, 78.0], [211.0625, 95.0], [211.097504, 272.0], [215.317307, 75.0], [256.073303, 93.0], [264.250214, 66.0], [271.098206, 203.0], [342.11319, 113.0], [357.135315, 252.0], [369.134613, 103.0], [372.552002, 63.0], [381.136597, 122.0], [387.147888, 140.0], [398.648712, 72.0], [399.141907, 112.0], [440.456207, 93.0], [547.552124, 88.0], [566.426392, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 186.0526 Da; putative annotation: N/A; putative formula: C8H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run92:scan:1894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328338", "EXTRACTSCAN": "6799", "SCANS": "6799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910711000-8027345b7561c0fc0594"}, "peaks": [[83.050201, 74.0], [93.034599, 12.0], [101.024399, 21.0], [109.029602, 41.0], [111.045197, 169.0], [113.024498, 30.0], [121.029602, 28.0], [123.045197, 368.0], [127.040199, 11.0], [137.024506, 105.0], [139.0401, 12.0], [155.035004, 239.0], [157.050598, 199.0], [161.045593, 111.0], [202.078796, 43.0], [267.087494, 15.0], [273.098114, 17.0], [285.040497, 26.0], [285.097992, 104.0], [301.092804, 16.0], [317.087799, 61.0], [401.217499, 12.0], [423.129486, 999.0], [425.137909, 13.0], [457.13501, 19.0], [471.259094, 11.0], [563.174683, 277.0], [563.30658, 13.0], [609.124329, 43.0], [609.181824, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 104.0259 Da; putative annotation: 3-HYDROXYBENZALDEHYDE; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328339", "EXTRACTSCAN": "6800", "SCANS": "6800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-3900000000-1b9db7efe32470046300"}, "peaks": [[59.013199, 391.0], [71.013199, 13.0], [81.034203, 78.0], [83.049896, 430.0], [93.0345, 53.0], [103.0401, 999.0], [109.029503, 130.0], [111.045303, 36.0], [121.029503, 863.0], [123.045197, 213.0], [123.053703, 12.0], [137.024399, 180.0], [155.035095, 215.0], [155.047897, 10.0], [405.119202, 143.0], [527.155029, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 84.8349 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.886000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2H:scan:1214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328340", "EXTRACTSCAN": "6801", "SCANS": "6801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-1930000000-c02f845c25e0e82955db"}, "peaks": [[75.008102, 198.0], [87.008202, 63.0], [91.834602, 46.0], [99.008102, 129.0], [109.142799, 40.0], [118.920303, 197.0], [129.018799, 261.0], [134.293396, 45.0], [148.761505, 64.0], [148.768097, 78.0], [148.774902, 83.0], [148.782104, 131.0], [148.789597, 103.0], [148.796295, 94.0], [148.803406, 83.0], [148.810104, 63.0], [148.817307, 44.0], [154.8573, 43.0], [159.029495, 54.0], [173.461502, 116.0], [195.050705, 999.0], [201.827606, 55.0], [205.952896, 756.0], [235.610107, 42.0], [279.232208, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 208.1092 Da; putative annotation: N/A; putative formula: C6H17N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328341", "EXTRACTSCAN": "6802", "SCANS": "6802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-5934000000-bc7af2e410968b78091f"}, "peaks": [[57.034302, 25.0], [58.276901, 13.0], [59.013599, 162.0], [71.013702, 153.0], [72.993202, 90.0], [73.029198, 22.0], [75.008598, 131.0], [82.914803, 13.0], [85.029404, 316.0], [87.008499, 27.0], [89.0243, 60.0], [91.932404, 13.0], [92.0616, 24.0], [95.013802, 123.0], [96.960197, 72.0], [99.008698, 118.0], [101.024399, 39.0], [103.003502, 92.0], [111.008202, 16.0], [112.050697, 14.0], [113.016403, 32.0], [113.024399, 999.0], [113.0327, 21.0], [114.0187, 14.0], [115.003502, 32.0], [117.019203, 59.0], [117.6101, 15.0], [120.492699, 16.0], [129.019196, 64.0], [131.035004, 36.0], [132.348404, 16.0], [133.014099, 50.0], [149.310104, 15.0], [157.014206, 63.0], [163.076294, 147.0], [163.112793, 52.0], [175.024796, 209.0], [189.055801, 29.0], [192.042404, 73.0], [193.035294, 279.0], [207.066498, 298.0], [207.102295, 528.0], [221.177505, 14.0], [265.106415, 56.0], [285.041901, 35.0], [303.052795, 21.0], [303.084015, 27.0], [350.509399, 16.0], [353.141907, 149.0], [383.129608, 864.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 48.9938 Da; putative annotation: N/A; putative formula: C3H-1N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048149TP12_3Philic_P3A6_01_14262:scan:743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328342", "EXTRACTSCAN": "6803", "SCANS": "6803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-9400000000-a7cd44c097ee6708e207"}, "peaks": [[17.044399, 43.0], [17.129999, 48.0], [25.2948, 48.0], [25.3361, 48.0], [31.7903, 48.0], [40.018902, 331.0], [41.998299, 999.0], [42.024502, 86.0], [42.055199, 62.0], [42.0853, 154.0], [42.2738, 86.0], [42.3298, 134.0], [42.8032, 62.0], [48.637402, 43.0], [48.847, 43.0], [49.0261, 43.0], [49.494202, 43.0], [49.982399, 43.0], [50.031601, 43.0], [50.151299, 62.0], [51.5658, 43.0], [52.322201, 43.0], [53.982498, 43.0], [55.001099, 53.0], [58.030602, 43.0], [58.5882, 43.0], [58.717701, 43.0], [60.651699, 48.0], [60.994202, 346.0], [65.998299, 423.0], [66.135201, 82.0], [76.006203, 48.0], [79.9561, 327.0], [79.995903, 58.0], [89.358398, 48.0], [99.924698, 264.0], [112.040298, 144.0], [115.0308, 269.0], [116.027702, 336.0], [117.028099, 259.0], [117.465698, 77.0], [118.005798, 231.0], [118.041801, 173.0], [118.4571, 53.0], [125.523598, 48.0], [126.202698, 48.0], [158.034195, 192.0], [158.050201, 144.0], [158.940903, 187.0], [159.030502, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 298.1047 Da; putative annotation: N/A; putative formula: C9H23N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:7624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328343", "EXTRACTSCAN": "6804", "SCANS": "6804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ts-7951000000-dbb5f5106aede3cbe3c2"}, "peaks": [[59.0131, 456.0], [61.987701, 92.0], [68.4813, 57.0], [71.013199, 508.0], [72.898499, 55.0], [85.029099, 88.0], [89.024002, 999.0], [91.913597, 72.0], [99.008598, 57.0], [99.124702, 54.0], [101.0243, 140.0], [111.008904, 58.0], [113.024399, 194.0], [119.035004, 74.0], [123.008598, 66.0], [125.024399, 445.0], [131.035004, 150.0], [149.045593, 239.0], [151.003006, 51.0], [151.039795, 54.0], [166.998398, 66.0], [169.014008, 933.0], [181.013702, 54.0], [187.039902, 91.0], [191.035004, 67.0], [191.056198, 88.0], [203.034607, 98.0], [207.0298, 81.0], [216.0065, 54.0], [217.013702, 66.0], [229.013702, 72.0], [231.029602, 120.0], [247.024399, 311.0], [258.016998, 142.0], [259.024506, 192.0], [259.864288, 62.0], [272.908295, 58.0], [275.019714, 169.0], [277.035004, 118.0], [285.003113, 65.0], [293.087494, 153.0], [300.998688, 90.0], [303.014008, 85.0], [314.464508, 52.0], [321.02301, 69.0], [340.934814, 54.0], [347.003693, 105.0], [372.071106, 54.0], [401.125, 194.0], [447.022003, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 149.9219 Da; putative annotation: N/A; putative formula: CH-2N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.947000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC4-0803-NEG:scan:4104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328344", "EXTRACTSCAN": "6805", "SCANS": "6805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4910000000-7d5b3176a703dc50739f"}, "peaks": [[41.0023, 23.0], [44.998798, 27.0], [55.019402, 20.0], [57.033501, 47.0], [59.014198, 141.0], [68.999496, 22.0], [71.014099, 151.0], [72.993896, 38.0], [74.959602, 15.0], [75.008003, 78.0], [85.029297, 440.0], [87.008598, 81.0], [89.024803, 17.0], [95.0131, 126.0], [99.008301, 245.0], [103.004799, 88.0], [110.940002, 241.0], [111.013496, 65.0], [112.936798, 613.0], [113.023003, 999.0], [115.002602, 125.0], [117.020302, 98.0], [124.006401, 65.0], [129.020599, 50.0], [157.013901, 143.0], [175.0242, 405.0], [186.8694, 24.0], [286.975311, 241.0], [288.970703, 346.0], [324.943787, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 94.0433 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_H2:scan:1233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328345", "EXTRACTSCAN": "6806", "SCANS": "6806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2219000000-cdfe8977ea1c5f2dc6d2"}, "peaks": [[59.013, 33.0], [83.049599, 27.0], [89.024101, 38.0], [91.039703, 199.0], [94.258499, 17.0], [111.402901, 17.0], [114.716797, 22.0], [139.1129, 55.0], [159.596802, 21.0], [171.102798, 185.0], [195.6604, 18.0], [211.134201, 82.0], [229.145004, 60.0], [253.352097, 21.0], [311.223694, 86.0], [329.23349, 999.0], [415.703491, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 428.1585 Da; putative annotation: N/A; putative formula: C20H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328346", "EXTRACTSCAN": "6807", "SCANS": "6807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-4b075b75252511c88706"}, "peaks": [[59.013302, 15.0], [71.013496, 224.0], [73.029099, 53.0], [83.013702, 12.0], [85.029297, 66.0], [89.0242, 17.0], [95.013901, 12.0], [99.009003, 30.0], [101.024597, 144.0], [113.024597, 136.0], [143.035004, 21.0], [159.030197, 47.0], [161.045807, 999.0], [188.056793, 354.0], [294.098907, 289.0], [589.203186, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 264.0851 Da; putative annotation: N/A; putative formula: C13H17N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328347", "EXTRACTSCAN": "6808", "SCANS": "6808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5901100000-93d8c8bce25d1670e59e"}, "peaks": [[59.012699, 243.0], [71.012901, 376.0], [72.379402, 43.0], [73.028397, 60.0], [82.523499, 39.0], [85.028397, 105.0], [87.007896, 66.0], [89.023399, 999.0], [101.023201, 191.0], [107.967697, 37.0], [110.023399, 43.0], [113.023399, 479.0], [115.003304, 54.0], [116.927299, 123.0], [119.033997, 81.0], [122.023697, 51.0], [127.050797, 44.0], [128.034302, 492.0], [129.037704, 50.0], [131.033997, 540.0], [143.033401, 40.0], [145.061295, 47.0], [146.0457, 53.0], [146.108505, 42.0], [149.044998, 191.0], [161.044693, 193.0], [167.020996, 92.0], [179.055801, 124.0], [181.071793, 54.0], [184.385696, 35.0], [185.054398, 84.0], [191.055893, 54.0], [221.066299, 87.0], [222.7603, 42.0], [251.106598, 43.0], [263.077698, 79.0], [313.113892, 150.0], [317.146515, 254.0], [356.137787, 37.0], [394.91449, 46.0], [395.165314, 49.0], [413.127899, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 296.1115 Da; putative annotation: N/A; putative formula: C12H24O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328348", "EXTRACTSCAN": "6809", "SCANS": "6809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6912000000-60bf4e2d12441a160557"}, "peaks": [[59.0093, 11.0], [59.012798, 302.0], [71.012802, 259.0], [72.992104, 25.0], [73.028397, 27.0], [83.012901, 12.0], [85.028503, 39.0], [87.007797, 27.0], [89.023399, 999.0], [101.0159, 17.0], [101.023399, 299.0], [113.023399, 208.0], [119.033897, 250.0], [125.023399, 15.0], [128.034195, 30.0], [129.018097, 13.0], [131.034195, 131.0], [133.049606, 79.0], [143.033905, 71.0], [145.0495, 12.0], [149.044693, 189.0], [151.060394, 18.0], [155.033798, 19.0], [160.060699, 21.0], [161.044907, 255.0], [163.060593, 236.0], [179.055496, 200.0], [181.070999, 93.0], [184.059906, 12.0], [191.055405, 49.0], [205.071594, 26.0], [221.066696, 112.0], [233.066406, 47.0], [237.061295, 30.0], [238.082306, 11.0], [251.075897, 14.0], [253.092499, 21.0], [295.103394, 98.0], [313.114197, 109.0], [313.151611, 60.0], [313.18811, 22.0], [325.114014, 157.0], [343.124512, 117.0], [385.134399, 31.0], [475.166504, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 358.1368 Da; putative annotation: N/A; putative formula: C17H27O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328349", "EXTRACTSCAN": "6810", "SCANS": "6810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9600000000-86be8b2eaf36f0620e31"}, "peaks": [[59.012901, 507.0], [71.012901, 343.0], [89.023399, 999.0], [90.730797, 71.0], [101.023399, 87.0], [127.050201, 89.0], [128.034393, 238.0], [131.034393, 203.0], [139.412598, 75.0], [149.045303, 150.0], [165.055099, 149.0], [177.759399, 64.0], [179.082794, 192.0], [182.570999, 71.0], [203.940002, 63.0], [222.026794, 114.0], [384.37381, 78.0], [507.214996, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 338.1213 Da; putative annotation: N/A; putative formula: C13H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:10037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328350", "EXTRACTSCAN": "6811", "SCANS": "6811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5869000000-250ae88f83db8918f7c0"}, "peaks": [[53.333599, 32.0], [54.861801, 29.0], [57.055199, 28.0], [59.013302, 99.0], [64.679199, 37.0], [66.687798, 32.0], [71.013496, 42.0], [73.617996, 31.0], [73.952103, 35.0], [74.018799, 27.0], [80.210602, 37.0], [83.050003, 251.0], [89.024101, 56.0], [91.914597, 52.0], [93.491302, 38.0], [101.024597, 73.0], [106.8507, 33.0], [109.029701, 78.0], [110.837196, 35.0], [121.029602, 288.0], [125.024696, 51.0], [126.6959, 34.0], [127.295502, 31.0], [130.473099, 34.0], [135.379395, 43.0], [158.056107, 33.0], [159.020706, 42.0], [169.014694, 111.0], [169.243393, 34.0], [177.060394, 38.0], [179.072006, 54.0], [184.719406, 34.0], [187.957596, 34.0], [189.693207, 37.0], [198.768997, 32.0], [205.087006, 704.0], [205.0961, 49.0], [206.090805, 70.0], [215.5065, 42.0], [218.184402, 40.0], [246.784607, 35.0], [327.123901, 999.0], [327.143311, 55.0], [328.127686, 161.0], [374.557709, 37.0], [440.244202, 40.0], [635.452087, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 230.0166 Da; putative annotation: N/A; putative formula: C9H11O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_P:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328351", "EXTRACTSCAN": "6812", "SCANS": "6812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-6891000000-ccbb79c0df4acafd3989"}, "peaks": [[51.0569, 19.0], [51.167999, 13.0], [53.928501, 15.0], [54.228298, 14.0], [55.5788, 15.0], [56.452301, 17.0], [59.013199, 99.0], [74.191704, 18.0], [75.008301, 89.0], [82.758598, 19.0], [85.029099, 223.0], [93.0345, 105.0], [95.013702, 95.0], [96.960098, 120.0], [99.008797, 83.0], [103.004097, 24.0], [112.985901, 30.0], [113.024399, 760.0], [113.032097, 28.0], [114.028099, 20.0], [117.0196, 29.0], [129.020203, 21.0], [172.990997, 18.0], [175.024902, 222.0], [193.299103, 19.0], [212.002396, 155.0], [238.043701, 22.0], [250.4552, 18.0], [269.066711, 999.0], [270.071808, 48.0], [285.062408, 23.0], [337.053101, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 502.1585 Da; putative annotation: N/A; putative formula: C19H31N6O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328352", "EXTRACTSCAN": "6813", "SCANS": "6813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3902000000-b9e45478b8bc3726a11a"}, "peaks": [[57.033798, 20.0], [59.013199, 104.0], [71.013298, 36.0], [75.008301, 51.0], [85.029099, 280.0], [87.008499, 26.0], [95.013603, 127.0], [99.008598, 105.0], [103.003601, 67.0], [113.024498, 999.0], [114.027603, 21.0], [115.003799, 23.0], [117.019302, 43.0], [129.019501, 33.0], [157.014297, 16.0], [162.056107, 619.0], [163.059906, 22.0], [175.024902, 340.0], [338.088593, 504.0], [339.091187, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 218.0537 Da; putative annotation: N/A; putative formula: C7H10N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_S:scan:1188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328353", "EXTRACTSCAN": "6814", "SCANS": "6814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1970000000-ea76ce19a364ee32c939"}, "peaks": [[59.0131, 19.0], [63.9618, 58.0], [64.969597, 79.0], [71.0131, 20.0], [72.9925, 28.0], [84.008598, 33.0], [85.029099, 68.0], [94.029404, 20.0], [99.0196, 24.0], [103.003601, 21.0], [112.040398, 391.0], [113.024399, 55.0], [139.9935, 47.0], [141.001602, 392.0], [142.004898, 12.0], [155.046402, 32.0], [164.074905, 96.0], [174.040695, 140.0], [198.059296, 389.0], [199.0625, 12.0], [200.020599, 27.0], [217.0466, 42.0], [240.106003, 67.0], [284.0961, 999.0], [285.099701, 64.0], [298.076599, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 321.08 Da; putative annotation: N/A; putative formula: C12H20NO5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_U:scan:1237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328354", "EXTRACTSCAN": "6815", "SCANS": "6815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3920000000-4643a806105b161d4b3c"}, "peaks": [[57.033798, 15.0], [59.0131, 105.0], [63.961601, 18.0], [64.969597, 35.0], [71.013199, 45.0], [72.992401, 36.0], [85.028999, 306.0], [87.008202, 29.0], [95.013496, 83.0], [99.0084, 19.0], [103.003403, 32.0], [113.024399, 999.0], [114.027702, 19.0], [115.003502, 42.0], [129.019196, 40.0], [133.014297, 28.0], [139.993607, 16.0], [141.001602, 158.0], [157.014496, 10.0], [164.075699, 31.0], [175.024902, 471.0], [198.059494, 154.0], [240.107101, 28.0], [284.096313, 494.0], [285.099213, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 205.0357 Da; putative annotation: N/A; putative formula: C14H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_U:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328355", "EXTRACTSCAN": "6816", "SCANS": "6816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-2901000000-9d185b48e33b6de5654e"}, "peaks": [[55.4235, 17.0], [58.928001, 15.0], [59.013199, 95.0], [62.367401, 18.0], [71.013298, 124.0], [73.934998, 20.0], [75.0084, 26.0], [79.957298, 23.0], [81.784698, 17.0], [85.029404, 226.0], [87.007599, 20.0], [89.024002, 21.0], [90.191803, 19.0], [90.229797, 18.0], [92.0504, 115.0], [95.013702, 72.0], [99.008797, 38.0], [103.003799, 35.0], [106.616096, 22.0], [113.024696, 771.0], [117.019302, 21.0], [120.653801, 19.0], [124.006897, 25.0], [133.014008, 27.0], [136.040604, 999.0], [137.043594, 38.0], [143.043304, 26.0], [146.961105, 46.0], [147.598694, 17.0], [148.023102, 19.0], [154.062393, 27.0], [155.990295, 19.0], [160.040802, 31.0], [174.956207, 214.0], [175.024902, 245.0], [175.960495, 22.0], [179.261597, 21.0], [187.071793, 20.0], [204.028198, 81.0], [219.028702, 26.0], [242.945206, 21.0], [250.970001, 42.0], [288.076599, 21.0], [300.038605, 28.0], [334.005493, 153.0], [334.174988, 23.0], [335.038605, 80.0], [379.028992, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 144.0792 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:1683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328356", "EXTRACTSCAN": "6817", "SCANS": "6817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4649000000-5c9d0b9b3d253c94fe4f"}, "peaks": [[50.727901, 39.0], [51.241199, 32.0], [58.0284, 48.0], [70.6605, 105.0], [74.023499, 85.0], [86.023903, 37.0], [87.055298, 49.0], [87.852501, 34.0], [99.055298, 44.0], [128.033707, 259.0], [143.045105, 294.0], [145.061707, 38.0], [160.005997, 69.0], [177.033295, 55.0], [179.045395, 85.0], [254.077606, 142.0], [272.088806, 259.0], [288.066498, 75.0], [306.076813, 999.0], [377.100494, 41.0], [413.133301, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 136.0532 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14716_100726_neg:scan:1732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328357", "EXTRACTSCAN": "6818", "SCANS": "6818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-1910000000-2aa61b068b552b2dbd5a"}, "peaks": [[59.013, 189.0], [59.263599, 16.0], [64.099297, 16.0], [72.676598, 15.0], [77.9039, 15.0], [78.436096, 40.0], [78.440903, 33.0], [90.980103, 15.0], [99.396599, 16.0], [109.029404, 72.0], [109.065804, 52.0], [112.985397, 20.0], [118.274002, 15.0], [119.049896, 57.0], [121.029198, 62.0], [121.535797, 17.0], [135.045105, 137.0], [137.060699, 371.0], [148.860992, 15.0], [181.050598, 999.0], [181.066895, 40.0], [255.150497, 215.0], [274.778595, 18.0], [313.705688, 17.0], [313.741302, 103.0], [313.803802, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 79.9582 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:5164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328358", "EXTRACTSCAN": "6819", "SCANS": "6819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-cd918d81c467dfe963c7"}, "peaks": [[78.958801, 18.0], [79.957199, 239.0], [80.964996, 53.0], [120.183296, 11.0], [134.061707, 21.0], [141.229706, 10.0], [147.032898, 76.0], [160.040604, 18.0], [162.056595, 999.0], [242.014404, 208.0], [242.177704, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-N-ACETYL-GLUTAMINE (delta mass: 100.0761 Da; putative annotation: N/A; putative formula: C3H8N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097016_n:scan:952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328359", "EXTRACTSCAN": "6820", "SCANS": "6820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-0910000000-72661a2b4f9eb41d059f"}, "peaks": [[58.028301, 78.0], [59.012402, 56.0], [84.0439, 10.0], [85.028099, 27.0], [101.070602, 32.0], [109.039398, 20.0], [125.034401, 13.0], [125.070702, 361.0], [127.050003, 466.0], [128.034103, 89.0], [143.081406, 99.0], [145.060699, 999.0], [169.060898, 214.0], [170.044998, 13.0], [175.096298, 13.0], [187.071594, 329.0], [213.045197, 12.0], [241.039398, 38.0], [269.151398, 35.0], [287.161804, 413.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 137.1304 Da; putative annotation: N/A; putative formula: C8H15N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:3820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328360", "EXTRACTSCAN": "6821", "SCANS": "6821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0095000000-7484bb83cfbc2613cac7"}, "peaks": [[50.657902, 11.0], [52.3913, 10.0], [55.368, 11.0], [59.013901, 11.0], [59.070301, 12.0], [59.104698, 10.0], [62.246498, 10.0], [72.7873, 11.0], [101.355698, 11.0], [104.1549, 11.0], [111.044502, 13.0], [117.306702, 11.0], [135.0811, 11.0], [150.6427, 11.0], [152.623993, 11.0], [152.645493, 11.0], [152.6716, 16.0], [152.680603, 12.0], [166.076904, 11.0], [202.068497, 12.0], [202.078598, 999.0], [203.082306, 134.0], [231.594604, 12.0], [295.192108, 22.0], [295.228485, 139.0], [295.262085, 11.0], [307.865997, 11.0], [321.208008, 29.0], [339.135712, 11.0], [339.161896, 356.0], [339.199402, 113.0], [339.218109, 203.0], [339.255615, 47.0], [339.289398, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 101.9289 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328361", "EXTRACTSCAN": "6822", "SCANS": "6822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9510000000-76153f391c7d055f296b"}, "peaks": [[58.0037, 214.0], [59.012001, 999.0], [61.985001, 214.0], [71.012901, 500.0], [83.012497, 214.0], [85.027199, 749.0], [87.001801, 250.0], [89.023003, 250.0], [95.007698, 214.0], [101.024696, 250.0], [103.955498, 214.0], [113.027802, 500.0], [119.037201, 250.0], [125.024696, 214.0], [132.990601, 214.0], [134.011993, 214.0], [160.887405, 214.0], [179.058502, 214.0], [280.977692, 214.0], [281.258087, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid (delta mass: 36.0211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_02_serum_01_1772:scan:4915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328362", "EXTRACTSCAN": "6823", "SCANS": "6823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uec-2944000000-2053d28daf01260d059e"}, "peaks": [[53.233299, 24.0], [53.4049, 23.0], [57.0345, 34.0], [61.3694, 20.0], [64.059303, 24.0], [71.050102, 329.0], [79.684402, 23.0], [80.753098, 21.0], [95.636101, 21.0], [97.065598, 24.0], [101.0243, 999.0], [107.086502, 35.0], [109.413696, 24.0], [113.097298, 28.0], [115.039902, 142.0], [121.102097, 48.0], [133.102203, 157.0], [135.117706, 68.0], [141.128403, 161.0], [159.102707, 35.0], [169.713501, 28.0], [173.133606, 68.0], [173.475403, 134.0], [187.133896, 265.0], [202.078796, 249.0], [227.181107, 26.0], [229.405701, 24.0], [241.196106, 64.0], [267.728912, 22.0], [280.809204, 28.0], [281.227386, 506.0], [299.238495, 67.0], [325.217285, 131.0], [331.788208, 28.0], [335.261688, 28.0], [343.227814, 948.0], [344.164795, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Oxododecanedioic acid (delta mass: 244.1311 Da; putative annotation: N/A; putative formula: C12H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:47_ALA_ester_V70_F3:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328363", "EXTRACTSCAN": "6824", "SCANS": "6824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-2528cfc7ec5d311e83c0"}, "peaks": [[77.183998, 11.0], [96.969398, 72.0], [97.548203, 12.0], [99.008598, 45.0], [103.160599, 10.0], [125.097099, 23.0], [162.893707, 16.0], [163.113007, 32.0], [181.123398, 91.0], [199.134094, 91.0], [207.102707, 167.0], [218.592194, 12.0], [225.113297, 364.0], [225.1259, 20.0], [243.123901, 999.0], [244.8228, 16.0], [297.047791, 11.0], [353.31369, 14.0], [356.031799, 12.0], [379.064606, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 258.1828 Da; putative annotation: N/A; putative formula: C14H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_E3_292:scan:2150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328364", "EXTRACTSCAN": "6825", "SCANS": "6825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9110000000-a6378526c62da94f3948"}, "peaks": [[50.954102, 61.0], [81.033997, 292.0], [83.049797, 999.0], [88.3405, 53.0], [139.285202, 67.0], [145.050705, 142.0], [196.177994, 67.0], [257.176392, 294.0], [316.797913, 62.0], [440.30719, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 459.116 Da; putative annotation: N/A; putative formula: C35H13N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_A:scan:673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328365", "EXTRACTSCAN": "6826", "SCANS": "6826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901000000-0be132a7f4e8b0310032"}, "peaks": [[57.033798, 26.0], [59.0131, 95.0], [71.013397, 60.0], [72.9925, 10.0], [75.0084, 68.0], [85.029099, 351.0], [87.008499, 27.0], [89.024101, 19.0], [95.013702, 148.0], [99.008598, 95.0], [103.003601, 61.0], [113.024498, 999.0], [114.027702, 26.0], [115.003502, 31.0], [117.019096, 39.0], [121.029602, 77.0], [129.019394, 28.0], [160.040405, 891.0], [161.043701, 36.0], [175.024902, 345.0], [283.083405, 22.0], [336.072693, 335.0], [337.077087, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 245.051 Da; putative annotation: N/A; putative formula: C13H11NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328366", "EXTRACTSCAN": "6827", "SCANS": "6827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-6690000000-642f795f2bc836fed4ba"}, "peaks": [[57.034, 32.0], [57.468601, 14.0], [59.013199, 154.0], [61.9879, 40.0], [63.606701, 18.0], [67.554298, 16.0], [71.013496, 103.0], [72.992699, 21.0], [75.008301, 114.0], [85.029297, 379.0], [87.008598, 38.0], [95.013802, 127.0], [99.008904, 89.0], [100.640297, 20.0], [103.003998, 45.0], [109.158897, 19.0], [113.024498, 780.0], [116.017998, 73.0], [124.524803, 20.0], [129.019196, 24.0], [175.025803, 116.0], [178.018097, 29.0], [201.814499, 18.0], [202.034698, 102.0], [210.056702, 81.0], [211.065002, 23.0], [213.092804, 27.0], [229.020004, 203.0], [243.055298, 24.0], [244.043396, 999.0], [245.047104, 34.0], [356.154999, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 306.0722 Da; putative annotation: N/A; putative formula: C12H14N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ha:scan:782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328367", "EXTRACTSCAN": "6828", "SCANS": "6828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-5940000000-c327458a23275e1ddae2"}, "peaks": [[57.034199, 30.0], [59.013401, 164.0], [71.013702, 63.0], [72.992897, 12.0], [75.008598, 127.0], [85.029404, 393.0], [87.008904, 39.0], [89.024399, 37.0], [95.013802, 129.0], [99.008797, 151.0], [103.0037, 53.0], [107.0504, 237.0], [111.009201, 11.0], [113.024696, 999.0], [114.028503, 30.0], [115.004303, 30.0], [117.019501, 69.0], [129.019897, 63.0], [157.014694, 13.0], [175.024994, 229.0], [265.073486, 14.0], [283.082397, 754.0], [284.085205, 50.0], [589.155884, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 635.6167 Da; putative annotation: N/A; putative formula: C37H77N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.673000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328368", "EXTRACTSCAN": "6829", "SCANS": "6829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8900002070-f3ee0baf70aa71f23eea"}, "peaks": [[59.012501, 320.0], [71.012497, 212.0], [85.028198, 10.0], [87.0075, 26.0], [89.023201, 542.0], [101.023201, 323.0], [113.0233, 156.0], [119.033997, 238.0], [131.033997, 44.0], [143.034195, 96.0], [149.0448, 35.0], [161.044907, 88.0], [179.055496, 251.0], [369.335205, 30.0], [634.613281, 321.0], [652.624512, 56.0], [727.526184, 14.0], [814.677124, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 276.1205 Da; putative annotation: N/A; putative formula: C12H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:7438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328369", "EXTRACTSCAN": "6830", "SCANS": "6830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hhj-4921000000-d8b6a1ab7dad0d50376e"}, "peaks": [[51.801201, 67.0], [53.601898, 74.0], [56.464802, 74.0], [57.823799, 68.0], [59.0131, 473.0], [61.271, 66.0], [71.013298, 363.0], [81.766998, 84.0], [84.529602, 68.0], [85.029198, 137.0], [85.065498, 99.0], [87.561401, 74.0], [89.024101, 745.0], [99.008797, 79.0], [101.0242, 528.0], [103.819504, 75.0], [113.024498, 405.0], [115.039902, 88.0], [117.5149, 80.0], [119.035004, 281.0], [123.008797, 190.0], [125.024399, 320.0], [131.035004, 999.0], [131.039398, 126.0], [135.786407, 80.0], [149.045395, 97.0], [159.398102, 71.0], [159.688995, 82.0], [161.045197, 430.0], [166.998505, 100.0], [168.006393, 132.0], [169.014206, 540.0], [179.056595, 196.0], [183.029404, 76.0], [191.469406, 86.0], [203.070801, 86.0], [210.130798, 90.0], [217.048706, 176.0], [247.118698, 637.0], [263.019989, 79.0], [263.580902, 86.0], [269.071289, 97.0], [275.020691, 184.0], [301.000092, 84.0], [316.032715, 332.0], [316.533997, 272.0], [317.036011, 106.0], [346.523285, 78.0], [369.083893, 93.0], [379.161804, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 293.0016 Da; putative annotation: N/A; putative formula: C8H7NO11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_20NEG:scan:4754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328370", "EXTRACTSCAN": "6831", "SCANS": "6831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-7950200000-bfc29cae9361be249d1d"}, "peaks": [[56.9846, 19.0], [59.069, 21.0], [71.014099, 64.0], [75.009003, 84.0], [83.188599, 26.0], [85.030197, 487.0], [87.009201, 88.0], [89.025002, 52.0], [95.014702, 257.0], [95.021797, 23.0], [99.009697, 198.0], [103.004402, 44.0], [111.009399, 29.0], [113.025398, 999.0], [115.004601, 39.0], [116.960098, 23.0], [117.020401, 102.0], [123.594101, 20.0], [129.020096, 55.0], [146.025803, 83.0], [175.026703, 158.0], [211.734406, 22.0], [228.024307, 213.0], [256.019287, 31.0], [291.996704, 715.0], [357.881897, 25.0], [359.956909, 23.0], [468.030914, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 298.1578 Da; putative annotation: N/A; putative formula: C12H22N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_45NEG:scan:5193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328371", "EXTRACTSCAN": "6832", "SCANS": "6832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-7930600000-dc298b254f27f4c58a78"}, "peaks": [[58.261101, 43.0], [58.497002, 40.0], [60.152, 45.0], [64.870697, 37.0], [65.809402, 45.0], [69.631104, 39.0], [71.013802, 74.0], [75.008797, 89.0], [85.027298, 38.0], [85.029701, 363.0], [91.725403, 46.0], [95.013901, 175.0], [99.008698, 172.0], [103.0037, 62.0], [107.242104, 42.0], [113.024803, 929.0], [129.019608, 69.0], [175.025604, 293.0], [191.1082, 89.0], [297.151306, 576.0], [354.335785, 51.0], [386.610199, 47.0], [473.18161, 999.0], [473.242188, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-5-oxo-5-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(octan-3-yloxy)tetrahydro-2H-pyran-2-yl)methoxy)pentanoic acid (delta mass: 82.0427 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096896_n:scan:1202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328372", "EXTRACTSCAN": "6833", "SCANS": "6833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9300000000-cdc69fbb83bed1e64695"}, "peaks": [[57.033199, 722.0], [58.036598, 21.0], [59.012501, 841.0], [60.0158, 28.0], [71.012398, 110.0], [73.027901, 57.0], [74.2882, 15.0], [83.012497, 17.0], [85.028099, 60.0], [89.023003, 32.0], [99.0438, 999.0], [100.046997, 56.0], [101.023201, 260.0], [102.742996, 17.0], [110.694, 18.0], [113.0233, 85.0], [119.033798, 17.0], [125.0233, 323.0], [125.060303, 18.0], [129.460495, 18.0], [159.028702, 26.0], [159.101898, 24.0], [161.044601, 74.0], [180.339294, 20.0], [185.081604, 20.0], [207.099594, 25.0], [209.079102, 20.0], [251.089996, 26.0], [265.106995, 40.0], [277.321106, 16.0], [313.061707, 30.0], [373.223389, 181.0], [395.401886, 21.0], [517.262085, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 342.1319 Da; putative annotation: N/A; putative formula: C19H23N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096897_n:scan:1037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328373", "EXTRACTSCAN": "6834", "SCANS": "6834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-d3009071450fff295643"}, "peaks": [[52.554401, 27.0], [59.012501, 59.0], [60.994801, 23.0], [62.989399, 28.0], [65.669403, 28.0], [67.320396, 25.0], [71.012398, 65.0], [75.007301, 51.0], [75.898003, 29.0], [76.864403, 31.0], [89.221199, 32.0], [120.590103, 27.0], [121.028397, 60.0], [123.007599, 82.0], [137.023407, 96.0], [138.030701, 144.0], [138.922501, 34.0], [139.038803, 73.0], [153.054596, 107.0], [167.033707, 41.0], [167.070908, 338.0], [179.070999, 104.0], [181.013397, 80.0], [182.021393, 320.0], [182.057495, 233.0], [183.029404, 103.0], [195.065796, 55.0], [196.035995, 42.0], [197.044998, 999.0], [197.062805, 69.0], [197.081207, 448.0], [202.693604, 39.0], [207.191406, 33.0], [209.082504, 47.0], [211.059998, 35.0], [224.818604, 33.0], [236.635193, 31.0], [239.050293, 35.0], [326.066986, 36.0], [341.088898, 252.0], [343.236115, 32.0], [481.134796, 73.0], [503.113708, 60.0], [539.178772, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 426.1375 Da; putative annotation: N/A; putative formula: C22H18N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_25_HILICneg:scan:13789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328374", "EXTRACTSCAN": "6835", "SCANS": "6835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4i-9532040000-af3331641ab17e2a7715"}, "peaks": [[57.589802, 202.0], [59.014198, 368.0], [70.494202, 218.0], [71.013901, 464.0], [79.269096, 222.0], [89.024399, 450.0], [92.552002, 209.0], [101.024902, 342.0], [113.024803, 401.0], [151.060898, 527.0], [251.111496, 247.0], [260.408997, 250.0], [292.940399, 222.0], [318.239105, 236.0], [330.4841, 287.0], [577.203186, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 263.0657 Da; putative annotation: N/A; putative formula: C10H9N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_3:scan:5245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328375", "EXTRACTSCAN": "6836", "SCANS": "6836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-1910100000-c1c56082647b40111c5e"}, "peaks": [[59.012798, 80.0], [68.994598, 38.0], [71.012802, 72.0], [72.991898, 156.0], [73.028297, 41.0], [85.028702, 60.0], [89.0233, 104.0], [96.008003, 225.0], [101.0233, 89.0], [103.002403, 121.0], [110.023804, 115.0], [112.984299, 126.0], [113.023201, 211.0], [113.034401, 95.0], [114.055099, 202.0], [124.0392, 114.0], [125.034302, 37.0], [128.034393, 41.0], [129.018097, 53.0], [131.033707, 124.0], [131.044907, 38.0], [142.013504, 173.0], [153.029297, 46.0], [154.013504, 602.0], [155.081299, 35.0], [157.013, 42.0], [166.085999, 53.0], [169.024506, 29.0], [169.097, 144.0], [170.055801, 47.0], [175.023407, 44.0], [193.034393, 999.0], [194.037704, 40.0], [209.0914, 33.0], [226.117798, 51.0], [248.102203, 89.0], [262.056213, 230.0], [266.114685, 165.0], [283.1409, 107.0], [324.119202, 35.0], [328.102692, 34.0], [341.142487, 29.0], [341.182709, 32.0], [377.144714, 42.0], [421.127014, 191.0], [438.161011, 112.0], [438.204498, 46.0], [439.180389, 39.0], [456.172607, 85.0], [456.209015, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 418.1617 Da; putative annotation: N/A; putative formula: C22H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_18:scan:3816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328376", "EXTRACTSCAN": "6837", "SCANS": "6837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yi-4900210000-aeecb65d5b00d7623aea"}, "peaks": [[57.033401, 24.0], [59.012699, 130.0], [71.012703, 185.0], [72.991798, 40.0], [73.028297, 21.0], [75.007599, 107.0], [85.0224, 12.0], [85.028397, 458.0], [87.0075, 82.0], [89.0233, 56.0], [95.012703, 124.0], [99.000801, 15.0], [99.007599, 208.0], [101.0233, 18.0], [103.002701, 112.0], [111.007599, 18.0], [112.984596, 27.0], [113.000198, 11.0], [113.0233, 999.0], [113.042198, 14.0], [114.026497, 25.0], [115.002502, 52.0], [117.018303, 92.0], [129.018005, 76.0], [139.002396, 13.0], [157.013199, 28.0], [166.016495, 169.0], [166.027893, 84.0], [167.0336, 15.0], [175.023697, 217.0], [181.0495, 657.0], [182.052795, 23.0], [207.064194, 11.0], [214.046997, 13.0], [387.10791, 80.0], [388.114502, 15.0], [402.130493, 109.0], [403.139404, 85.0], [417.0896, 16.0], [417.154785, 460.0], [418.157715, 32.0], [512.267029, 66.0], [513.272217, 24.0], [514.282593, 29.0], [547.247375, 13.0], [593.185181, 169.0], [593.279114, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 335.9864 Da; putative annotation: N/A; putative formula: C15H13OPS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:2817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328377", "EXTRACTSCAN": "6838", "SCANS": "6838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-8921000000-9c6377436a4ff21a2615"}, "peaks": [[57.974701, 153.0], [59.012798, 999.0], [60.016102, 67.0], [63.961498, 358.0], [69.033501, 83.0], [71.012901, 574.0], [72.016197, 125.0], [74.989998, 88.0], [79.956299, 130.0], [85.028603, 102.0], [89.023399, 599.0], [90.026802, 81.0], [95.951202, 250.0], [96.959198, 432.0], [97.028503, 73.0], [101.023399, 266.0], [102.2696, 64.0], [113.023598, 127.0], [114.026703, 77.0], [116.049698, 578.0], [117.053101, 289.0], [118.9412, 94.0], [118.965202, 200.0], [119.012802, 107.0], [119.033997, 270.0], [128.049606, 85.0], [128.958603, 244.0], [136.939194, 89.0], [146.960602, 113.0], [158.060303, 199.0], [159.063904, 95.0], [174.955307, 69.0], [179.055496, 210.0], [180.059006, 84.0], [188.071106, 172.0], [188.9711, 415.0], [189.074402, 263.0], [190.026505, 158.0], [200.971207, 89.0], [204.065994, 251.0], [205.050003, 147.0], [205.069595, 177.0], [218.997696, 63.0], [219.085403, 63.0], [246.992096, 123.0], [249.898407, 65.0], [291.990295, 160.0], [306.983185, 277.0], [307.014008, 274.0], [447.053986, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 475.9712 Da; putative annotation: N/A; putative formula: C22H12N4O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Final:scan:8006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328378", "EXTRACTSCAN": "6839", "SCANS": "6839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1598000000-fe650a62ea099ec4ec4d"}, "peaks": [[59.0131, 68.0], [68.009804, 44.0], [71.013199, 52.0], [82.275902, 44.0], [83.049797, 198.0], [91.913597, 96.0], [109.029404, 79.0], [121.029404, 261.0], [122.032997, 95.0], [125.0243, 278.0], [135.542801, 42.0], [162.032104, 45.0], [169.014099, 385.0], [175.908905, 45.0], [177.055603, 172.0], [179.071106, 101.0], [190.026993, 93.0], [191.034897, 146.0], [193.014404, 100.0], [203.071503, 79.0], [204.074203, 57.0], [205.050598, 119.0], [205.086807, 706.0], [206.090195, 327.0], [217.014206, 68.0], [221.045395, 103.0], [235.024506, 137.0], [241.809601, 45.0], [249.040497, 440.0], [250.044205, 100.0], [261.003693, 374.0], [262.006592, 59.0], [275.019012, 51.0], [293.030212, 387.0], [294.033905, 111.0], [300.999207, 98.0], [302.002014, 53.0], [325.10791, 246.0], [325.322113, 43.0], [326.111908, 201.0], [327.123901, 999.0], [328.127014, 957.0], [329.1297, 203.0], [395.370087, 43.0], [502.772095, 47.0], [508.189392, 96.0], [520.640015, 53.0], [549.549072, 47.0], [670.70343, 44.0], [715.365784, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 488.2195 Da; putative annotation: N/A; putative formula: C22H36N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:10788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328379", "EXTRACTSCAN": "6840", "SCANS": "6840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-7698000100-8ab92c979614a0eb8022"}, "peaks": [[59.348, 90.0], [59.641602, 89.0], [62.429501, 102.0], [64.710197, 130.0], [67.453102, 99.0], [83.050003, 290.0], [91.3778, 112.0], [91.913101, 353.0], [109.410698, 104.0], [111.777603, 127.0], [113.591698, 118.0], [120.059303, 110.0], [121.029297, 136.0], [125.024399, 157.0], [129.468002, 111.0], [142.824005, 116.0], [169.014297, 159.0], [205.087296, 390.0], [223.095703, 540.0], [227.057495, 139.0], [227.069504, 230.0], [253.048798, 125.0], [282.191101, 122.0], [315.832794, 117.0], [327.123505, 999.0], [349.106415, 429.0], [464.073608, 117.0], [624.971985, 171.0], [742.632324, 152.0], [775.6203, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 156.0031 Da; putative annotation: N/A; putative formula: C2N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:5235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328380", "EXTRACTSCAN": "6841", "SCANS": "6841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0902000000-e35b972734656bae33b3"}, "peaks": [[59.013199, 12.0], [71.013397, 25.0], [75.008301, 67.0], [87.0084, 24.0], [99.008598, 13.0], [115.0037, 126.0], [129.019501, 90.0], [133.014206, 999.0], [154.996506, 19.0], [159.029694, 11.0], [177.040802, 12.0], [195.050995, 544.0], [315.033295, 22.0], [333.044006, 16.0], [351.054596, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 69.9971 Da; putative annotation: N/A; putative formula: C3H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1014:scan:2879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328381", "EXTRACTSCAN": "6842", "SCANS": "6842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08p0-7901200000-28bad8fd34a8f9e6ff57"}, "peaks": [[51.517101, 163.0], [54.0872, 170.0], [54.945499, 205.0], [57.8013, 170.0], [59.0131, 422.0], [62.618198, 177.0], [63.191601, 193.0], [70.288803, 183.0], [71.013298, 819.0], [85.029099, 203.0], [87.0093, 254.0], [89.0242, 854.0], [96.960403, 207.0], [101.0242, 305.0], [102.619598, 194.0], [113.0242, 290.0], [119.034698, 379.0], [119.049698, 285.0], [122.278297, 193.0], [133.492493, 227.0], [145.029602, 602.0], [161.024796, 279.0], [162.032593, 462.0], [177.055893, 440.0], [179.056107, 823.0], [195.064194, 213.0], [265.094208, 373.0], [357.120087, 567.0], [375.132507, 239.0], [411.107513, 999.0], [411.180206, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 262.1572 Da; putative annotation: N/A; putative formula: C16H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:1447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328382", "EXTRACTSCAN": "6843", "SCANS": "6843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9810000000-efa4c90b5e59524c377e"}, "peaks": [[59.013302, 92.0], [71.012299, 170.0], [71.012802, 302.0], [71.013397, 407.0], [71.014, 334.0], [71.014503, 198.0], [75.007599, 152.0], [75.008202, 248.0], [75.008797, 265.0], [75.009399, 175.0], [75.010101, 87.0], [85.027802, 189.0], [85.028503, 364.0], [85.029297, 534.0], [85.029999, 487.0], [85.0308, 301.0], [85.031502, 127.0], [87.007599, 126.0], [87.0084, 208.0], [87.009102, 215.0], [87.009903, 137.0], [95.013802, 89.0], [99.007301, 171.0], [99.008202, 285.0], [99.009201, 333.0], [99.010101, 236.0], [99.011002, 127.0], [107.048698, 155.0], [107.049797, 253.0], [107.050797, 258.0], [107.051903, 160.0], [113.021698, 322.0], [113.022797, 655.0], [113.023903, 999.0], [113.025101, 960.0], [113.026199, 609.0], [113.027397, 283.0], [149.094498, 194.0], [149.096298, 317.0], [149.098007, 334.0], [149.099701, 215.0], [149.101395, 100.0], [175.022003, 99.0], [175.0242, 152.0], [175.026398, 138.0], [261.141907, 184.0], [261.145905, 320.0], [261.149902, 401.0], [261.1539, 298.0], [261.157898, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 288.1563 Da; putative annotation: N/A; putative formula: C18H26O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_80NEG:scan:5123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328383", "EXTRACTSCAN": "6844", "SCANS": "6844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7980600000-b25b6f51db6e4aca454d"}, "peaks": [[51.410599, 22.0], [55.865898, 20.0], [56.265701, 20.0], [57.128201, 26.0], [59.959202, 21.0], [70.266403, 24.0], [71.014, 103.0], [72.017197, 20.0], [73.272202, 21.0], [75.008797, 77.0], [78.258598, 22.0], [85.0299, 407.0], [86.032997, 70.0], [87.009102, 35.0], [95.014297, 150.0], [96.0177, 34.0], [99.009201, 147.0], [100.012299, 32.0], [103.003998, 45.0], [113.024902, 757.0], [114.028397, 210.0], [115.003998, 31.0], [117.019501, 80.0], [119.419502, 22.0], [129.019806, 59.0], [141.924698, 24.0], [156.360504, 20.0], [159.045395, 26.0], [173.475098, 58.0], [175.025497, 97.0], [176.029099, 41.0], [180.563599, 22.0], [182.333405, 22.0], [211.294006, 23.0], [231.589493, 25.0], [271.122803, 265.0], [272.126709, 513.0], [273.05191, 20.0], [286.14679, 175.0], [287.150208, 378.0], [395.231201, 44.0], [444.522308, 24.0], [463.183289, 999.0], [463.216003, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 333.1597 Da; putative annotation: N/A; putative formula: C19H19N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328384", "EXTRACTSCAN": "6845", "SCANS": "6845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-0239000000-4b1ed3901a84e16d257a"}, "peaks": [[83.050797, 94.0], [85.0606, 24.0], [93.032204, 33.0], [95.429604, 19.0], [109.028099, 36.0], [109.063103, 23.0], [111.047897, 23.0], [121.028503, 294.0], [122.034203, 35.0], [146.908997, 17.0], [147.043106, 22.0], [161.354004, 16.0], [179.0672, 17.0], [187.5849, 13.0], [193.088501, 39.0], [205.086807, 665.0], [206.092804, 57.0], [233.855392, 14.0], [313.123413, 24.0], [327.125885, 999.0], [328.124115, 189.0], [329.132507, 20.0], [330.131989, 31.0], [330.450806, 13.0], [331.156311, 617.0], [332.155212, 50.0], [659.273926, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 94.0629 Da; putative annotation: N/A; putative formula: C4H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D9_498:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328385", "EXTRACTSCAN": "6846", "SCANS": "6846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054o-9000000000-e1a4c70451d4c341674b"}, "peaks": [[54.3927, 11.0], [58.0051, 27.0], [59.009899, 18.0], [59.013, 588.0], [66.730003, 11.0], [68.036598, 10.0], [68.995003, 86.0], [70.141602, 11.0], [71.013, 90.0], [72.992401, 34.0], [78.958298, 579.0], [80.529602, 13.0], [89.023804, 299.0], [89.577797, 11.0], [91.035202, 13.0], [91.039497, 999.0], [98.971397, 21.0], [112.985497, 105.0], [114.1157, 12.0], [122.969498, 45.0], [146.868698, 40.0], [162.930496, 13.0], [183.042801, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 330.1832 Da; putative annotation: N/A; putative formula: C20H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328386", "EXTRACTSCAN": "6847", "SCANS": "6847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-3900030000-3aa656736f1fd1f4c6e1"}, "peaks": [[51.599602, 29.0], [58.137699, 41.0], [59.013401, 49.0], [60.622299, 29.0], [71.013802, 66.0], [72.992897, 182.0], [80.722, 35.0], [85.029602, 56.0], [89.024399, 163.0], [101.024101, 61.0], [103.0037, 98.0], [113.024399, 297.0], [113.209999, 36.0], [131.034897, 84.0], [133.014206, 58.0], [187.652496, 37.0], [193.035294, 999.0], [244.969406, 36.0], [311.132812, 40.0], [347.079895, 43.0], [362.682495, 40.0], [523.218201, 735.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 453.2135 Da; putative annotation: N/A; putative formula: C23H31N7O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "628.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328387", "EXTRACTSCAN": "6848", "SCANS": "6848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2950100000-0f504d0058954179132e"}, "peaks": [[50.246799, 14.0], [53.818401, 12.0], [59.0135, 53.0], [68.537102, 14.0], [71.013802, 99.0], [72.992897, 60.0], [75.008797, 12.0], [85.029404, 107.0], [87.008698, 28.0], [89.0242, 34.0], [92.0606, 17.0], [92.065598, 31.0], [95.013603, 38.0], [99.008499, 18.0], [100.311302, 14.0], [101.024101, 15.0], [103.003601, 67.0], [113.024399, 617.0], [115.003304, 21.0], [117.0196, 20.0], [131.034805, 32.0], [133.013901, 68.0], [153.0168, 15.0], [154.996399, 40.0], [157.014206, 27.0], [158.037399, 107.0], [158.118393, 127.0], [163.024902, 16.0], [169.065598, 23.0], [173.060593, 61.0], [175.024597, 308.0], [175.076401, 31.0], [185.097504, 58.0], [193.035202, 364.0], [200.129196, 999.0], [202.063599, 19.0], [215.017395, 30.0], [229.087204, 56.0], [240.120407, 83.0], [282.132202, 81.0], [284.112488, 45.0], [294.134613, 26.0], [310.125793, 18.0], [398.144409, 60.0], [405.120697, 36.0], [452.205505, 360.0], [628.23468, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 512.2257 Da; putative annotation: N/A; putative formula: C25H36O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "724.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328388", "EXTRACTSCAN": "6849", "SCANS": "6849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-6460b7b1d28c2c105a72"}, "peaks": [[79.957199, 29.0], [80.964897, 26.0], [92.0644, 11.0], [212.002197, 999.0], [245.012497, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norharmane (delta mass: 80.0217 Da; putative annotation: N/A; putative formula: CN6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-1_neg:scan:2999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328389", "EXTRACTSCAN": "6850", "SCANS": "6850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0930000000-915d5054aab5c3d3e8ce"}, "peaks": [[79.958504, 19.0], [123.003799, 73.0], [140.051407, 103.0], [165.043503, 112.0], [167.061295, 999.0], [203.978104, 62.0], [211.047699, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 480.2739 Da; putative annotation: N/A; putative formula: C27H36N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328390", "EXTRACTSCAN": "6851", "SCANS": "6851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9812002000-95f88cf97752f148dd66"}, "peaks": [[59.013, 985.0], [71.013, 558.0], [74.8283, 176.0], [76.708504, 186.0], [79.2145, 179.0], [79.830498, 173.0], [79.916801, 163.0], [79.956001, 197.0], [85.028801, 225.0], [86.133301, 181.0], [89.023804, 435.0], [89.2183, 197.0], [101.023598, 434.0], [113.023697, 461.0], [116.927696, 222.0], [145.895905, 174.0], [161.044907, 224.0], [162.484207, 198.0], [173.047699, 216.0], [175.586105, 199.0], [181.049393, 221.0], [182.172104, 180.0], [184.892593, 219.0], [190.622406, 172.0], [192.569702, 180.0], [195.408997, 202.0], [222.164001, 257.0], [265.909698, 219.0], [303.508087, 595.0], [330.087494, 204.0], [348.768005, 230.0], [504.161499, 209.0], [659.328491, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328391", "EXTRACTSCAN": "6852", "SCANS": "6852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9700000000-9f8294a4c87a92623dd5"}, "peaks": [[55.0182, 41.0], [57.034, 225.0], [58.013802, 14.0], [59.013199, 243.0], [59.126301, 14.0], [60.9925, 37.0], [61.3363, 14.0], [67.018402, 41.0], [68.997597, 64.0], [69.050301, 14.0], [71.013397, 516.0], [72.992798, 139.0], [73.025398, 21.0], [73.029099, 314.0], [75.0084, 108.0], [75.044701, 168.0], [83.013603, 195.0], [85.029198, 173.0], [87.008598, 95.0], [96.993301, 21.0], [99.008698, 468.0], [100.595497, 15.0], [101.023903, 32.0], [111.008904, 446.0], [112.976303, 19.0], [112.988197, 999.0], [112.996399, 22.0], [113.024101, 27.0], [115.003899, 172.0], [117.132301, 15.0], [121.731697, 14.0], [129.019501, 289.0], [142.998505, 39.0], [145.014206, 99.0], [147.029999, 16.0], [163.2883, 15.0], [171.595703, 15.0], [173.008804, 144.0], [177.077393, 45.0], [180.406906, 19.0], [189.040405, 45.0], [189.544907, 18.0], [224.0401, 18.0], [231.086304, 29.0], [237.496506, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 354.2422 Da; putative annotation: N/A; putative formula: C21H30N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:13_0_M_Control_MYM_B1_Neg:scan:2522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328392", "EXTRACTSCAN": "6853", "SCANS": "6853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0709000000-abc60951fbba96573859"}, "peaks": [[116.069901, 11.0], [126.090897, 21.0], [130.0858, 51.0], [161.096207, 14.0], [163.111603, 736.0], [164.115097, 11.0], [165.127304, 10.0], [191.106995, 20.0], [276.197388, 70.0], [320.186707, 999.0], [321.190399, 16.0], [353.2341, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 376.2274 Da; putative annotation: N/A; putative formula: C16H28N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328393", "EXTRACTSCAN": "6854", "SCANS": "6854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-2912000000-37152ace9a529e366b36"}, "peaks": [[78.957603, 48.0], [79.915604, 42.0], [82.952698, 68.0], [85.028297, 46.0], [87.007202, 99.0], [91.945, 51.0], [93.032799, 377.0], [119.384201, 53.0], [135.043594, 589.0], [137.022995, 999.0], [137.362, 47.0], [150.065399, 45.0], [163.0392, 67.0], [179.033707, 693.0], [207.029297, 343.0], [229.012497, 83.0], [334.561615, 63.0], [336.164093, 47.0], [354.772614, 48.0], [358.991699, 51.0], [375.219208, 370.0], [400.937988, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 400.2464 Da; putative annotation: N/A; putative formula: C24H37N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "598.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:2148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328394", "EXTRACTSCAN": "6855", "SCANS": "6855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-d9764f73e00cd9469575"}, "peaks": [[78.957497, 15.0], [80.049202, 15.0], [81.032997, 72.0], [82.028297, 306.0], [84.044197, 32.0], [85.028, 33.0], [92.049103, 51.0], [94.028297, 104.0], [96.007599, 38.0], [97.064697, 16.0], [98.023201, 24.0], [102.655701, 14.0], [107.036201, 45.0], [108.043999, 843.0], [109.028099, 23.0], [110.023102, 45.0], [110.059502, 43.0], [110.983498, 17.0], [111.043503, 24.0], [112.039001, 249.0], [112.046097, 25.0], [124.0392, 80.0], [124.932701, 13.0], [126.054703, 43.0], [128.070206, 79.0], [130.086105, 41.0], [131.991104, 15.0], [136.0392, 999.0], [157.376602, 15.0], [160.889801, 14.0], [171.112503, 31.0], [198.0401, 237.0], [200.139008, 20.0], [224.139694, 112.0], [242.151001, 50.0], [243.888596, 14.0], [268.130493, 22.0], [359.918091, 14.0], [369.212585, 28.0], [399.224609, 46.0], [439.492401, 16.0], [598.348328, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 76.016 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:6454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328395", "EXTRACTSCAN": "6856", "SCANS": "6856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-7900000000-7e5c58e553dc0fb2ba14"}, "peaks": [[51.9501, 80.0], [56.7561, 75.0], [59.013199, 809.0], [61.772999, 81.0], [61.774601, 81.0], [63.862499, 113.0], [67.738899, 86.0], [69.384598, 98.0], [71.013298, 503.0], [75.008301, 795.0], [77.350197, 102.0], [77.393097, 100.0], [89.024101, 999.0], [89.465698, 90.0], [94.029602, 130.0], [98.2724, 87.0], [101.024399, 288.0], [108.045502, 466.0], [109.048798, 113.0], [112.250099, 99.0], [113.024498, 221.0], [119.034698, 150.0], [125.024597, 312.0], [130.983597, 201.0], [137.024399, 263.0], [149.047607, 141.0], [150.056396, 121.0], [152.0354, 844.0], [153.038895, 114.0], [158.978394, 135.0], [161.045395, 219.0], [169.013794, 139.0], [179.055893, 963.0], [181.014404, 137.0], [183.029404, 124.0], [194.9935, 342.0], [211.368896, 99.0], [225.039597, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A3:scan:1155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328396", "EXTRACTSCAN": "6857", "SCANS": "6857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-6590800000-2099585c00c84f1ca7f0"}, "peaks": [[56.672401, 53.0], [59.013, 114.0], [59.620201, 42.0], [71.013397, 145.0], [73.0289, 90.0], [85.029198, 109.0], [89.024002, 86.0], [89.0952, 53.0], [96.858101, 51.0], [101.024498, 229.0], [104.544899, 52.0], [111.723503, 52.0], [113.024597, 99.0], [125.097603, 57.0], [140.146698, 64.0], [196.194199, 57.0], [200.5923, 66.0], [299.165405, 999.0], [446.813202, 67.0], [461.219086, 892.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 352.1899 Da; putative annotation: N/A; putative formula: C20H24N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:2059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328397", "EXTRACTSCAN": "6858", "SCANS": "6858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-7923010000-4cfb596d9b4977d45232"}, "peaks": [[54.009201, 10.0], [57.034302, 24.0], [59.013699, 217.0], [71.013901, 179.0], [71.230904, 13.0], [72.993202, 40.0], [75.008904, 147.0], [85.029503, 528.0], [87.008797, 77.0], [88.385002, 11.0], [89.024498, 74.0], [95.013901, 180.0], [96.960197, 47.0], [99.008904, 180.0], [101.024498, 13.0], [103.003601, 76.0], [111.009102, 16.0], [112.985703, 65.0], [113.024498, 999.0], [114.028099, 20.0], [115.003601, 39.0], [117.0196, 67.0], [129.019501, 57.0], [139.004196, 11.0], [151.039993, 45.0], [152.047699, 21.0], [157.014297, 16.0], [165.056, 15.0], [165.979202, 12.0], [167.035202, 54.0], [174.956406, 56.0], [175.024994, 289.0], [182.058594, 85.0], [243.140198, 50.0], [260.141998, 148.0], [261.144501, 12.0], [268.215515, 12.0], [275.165497, 227.0], [276.169006, 46.0], [287.128815, 16.0], [319.156189, 297.0], [320.159485, 22.0], [336.159698, 72.0], [351.182495, 237.0], [352.185791, 40.0], [359.260101, 12.0], [376.572296, 12.0], [377.752106, 11.0], [527.212219, 210.0], [527.286194, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 366.2195 Da; putative annotation: N/A; putative formula: C24H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:1444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328398", "EXTRACTSCAN": "6859", "SCANS": "6859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9600000000-d567c388b3a33d37b4c7"}, "peaks": [[53.636299, 29.0], [55.017399, 57.0], [56.746899, 27.0], [59.012299, 755.0], [65.449097, 31.0], [67.5867, 29.0], [69.033096, 35.0], [71.012299, 839.0], [71.015999, 55.0], [72.991699, 41.0], [73.027901, 243.0], [80.470497, 31.0], [83.012497, 96.0], [85.028099, 229.0], [87.007301, 78.0], [89.022903, 762.0], [89.027901, 56.0], [95.012497, 73.0], [97.027702, 46.0], [99.007401, 45.0], [101.023003, 999.0], [112.984001, 42.0], [113.023201, 530.0], [116.767097, 32.0], [119.033501, 404.0], [125.023598, 46.0], [127.038399, 53.0], [131.0336, 78.0], [143.033707, 171.0], [152.231796, 35.0], [161.044296, 222.0], [179.055603, 149.0], [219.042404, 32.0], [240.925293, 35.0], [271.043091, 34.0], [339.232788, 39.0], [383.223389, 220.0], [413.148895, 35.0], [529.283325, 103.0], [691.333984, 154.0], [715.204285, 46.0], [737.326782, 39.0], [771.246277, 39.0], [812.815674, 39.0], [853.384583, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amorfrutin B (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:5198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328399", "EXTRACTSCAN": "6860", "SCANS": "6860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0024900000-5bdd01e8acbf04d4d2ef"}, "peaks": [[225.091797, 137.0], [226.099503, 21.0], [239.107697, 17.0], [279.138885, 119.0], [323.1297, 10.0], [363.186188, 14.0], [363.233185, 525.0], [407.2229, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 123.9422 Da; putative annotation: N/A; putative formula: C5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0056_MX746106_negBA_16-016:scan:695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328400", "EXTRACTSCAN": "6861", "SCANS": "6861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0930000000-bbf3dda7f63ad23db6b3"}, "peaks": [[118.026001, 14.0], [119.046898, 12.0], [120.041901, 27.0], [132.043304, 12.0], [134.058502, 28.0], [144.041107, 24.0], [147.028595, 91.0], [160.037201, 88.0], [162.053207, 999.0], [188.031998, 51.0], [206.042404, 311.0], [285.998108, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 444.9795 Da; putative annotation: N/A; putative formula: C17H11N5O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:5779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328401", "EXTRACTSCAN": "6862", "SCANS": "6862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3933010000-7bffef9a19cd80073ca3"}, "peaks": [[59.012402, 114.0], [74.0233, 143.0], [75.007103, 53.0], [85.027901, 229.0], [85.197998, 45.0], [95.012398, 134.0], [95.807602, 40.0], [97.277603, 52.0], [99.007004, 67.0], [103.0019, 81.0], [110.939201, 210.0], [113.022598, 999.0], [153.9366, 40.0], [172.423706, 46.0], [175.022903, 367.0], [182.136795, 41.0], [192.064606, 140.0], [193.049393, 66.0], [217.001205, 58.0], [219.533096, 60.0], [273.004913, 53.0], [286.970703, 468.0], [288.370514, 42.0], [322.94809, 751.0], [374.984009, 48.0], [538.004517, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 318.1674 Da; putative annotation: N/A; putative formula: C15H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:10973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328402", "EXTRACTSCAN": "6863", "SCANS": "6863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6976000000-7344ed21c4c11f1481f4"}, "peaks": [[51.430698, 47.0], [54.665298, 58.0], [55.567001, 62.0], [58.016998, 60.0], [58.775501, 58.0], [59.013199, 59.0], [62.486599, 54.0], [62.830898, 57.0], [64.209, 61.0], [75.651802, 64.0], [82.108498, 72.0], [83.049797, 266.0], [89.0243, 79.0], [90.685097, 64.0], [91.911903, 133.0], [91.914902, 137.0], [93.495697, 61.0], [100.779297, 66.0], [103.979202, 69.0], [108.268097, 66.0], [109.029404, 152.0], [112.985603, 216.0], [117.7939, 69.0], [121.029404, 390.0], [125.024399, 86.0], [138.609604, 81.0], [147.044998, 118.0], [151.202896, 80.0], [165.055496, 70.0], [169.014496, 149.0], [173.509506, 64.0], [179.071106, 92.0], [180.753494, 63.0], [205.086899, 999.0], [205.156601, 77.0], [206.090393, 175.0], [217.895996, 70.0], [219.914093, 67.0], [225.785797, 75.0], [290.472107, 82.0], [311.452789, 74.0], [327.123291, 937.0], [328.127197, 265.0], [376.053406, 72.0], [494.517487, 95.0], [563.706177, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [6,10a-dihydroxy-4-(hydroxymethyl)-4,7,11b-trimethyl-9-oxo-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-5-yl] acetate (delta mass: 408.2399 Da; putative annotation: N/A; putative formula: C19H33N6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.447000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8504:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328403", "EXTRACTSCAN": "6864", "SCANS": "6864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0114900000-792a9fe2c45f1a8be18f"}, "peaks": [[116.015198, 12.0], [121.067596, 56.0], [150.272293, 14.0], [152.917603, 12.0], [163.115707, 10.0], [165.124405, 11.0], [177.129593, 13.0], [229.161407, 18.0], [243.165207, 12.0], [255.164093, 23.0], [261.173706, 14.0], [273.183502, 72.0], [295.015411, 13.0], [297.15799, 10.0], [303.196289, 298.0], [347.190613, 21.0], [363.020386, 16.0], [363.216614, 163.0], [385.102112, 12.0], [389.166595, 13.0], [405.188904, 12.0], [407.208099, 999.0], [408.210114, 68.0], [408.258911, 11.0], [409.187592, 17.0], [765.365784, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 376.1727 Da; putative annotation: N/A; putative formula: C22H24N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328404", "EXTRACTSCAN": "6865", "SCANS": "6865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9510000000-4efcdc64ab1e5a97c7b8"}, "peaks": [[57.034599, 135.0], [59.013901, 999.0], [68.995697, 84.0], [69.034599, 52.0], [71.013901, 612.0], [73.029503, 189.0], [81.034599, 22.0], [83.014, 27.0], [85.029602, 69.0], [85.065903, 53.0], [89.018997, 30.0], [89.024498, 739.0], [89.029602, 22.0], [91.459602, 94.0], [97.029602, 85.0], [99.008797, 100.0], [100.9338, 45.0], [101.024498, 213.0], [112.985703, 54.0], [113.024597, 73.0], [115.040001, 34.0], [119.034897, 50.0], [124.548698, 20.0], [125.024498, 203.0], [131.034805, 111.0], [133.050797, 21.0], [137.024506, 23.0], [143.0354, 32.0], [146.037506, 24.0], [149.0457, 224.0], [151.061493, 65.0], [161.0457, 23.0], [161.061005, 42.0], [165.091705, 98.0], [175.061005, 21.0], [179.056396, 54.0], [179.107803, 62.0], [182.059296, 36.0], [183.102905, 73.0], [185.1185, 198.0], [191.056107, 83.0], [207.102402, 31.0], [219.794006, 23.0], [225.113098, 20.0], [233.067093, 137.0], [293.088898, 127.0], [295.104492, 38.0], [313.113892, 133.0], [323.729706, 22.0], [450.035706, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 126.1046 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S6:scan:3846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328405", "EXTRACTSCAN": "6866", "SCANS": "6866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8902000000-fb846fb7d7529972af27"}, "peaks": [[57.0331, 87.0], [59.012299, 42.0], [61.986801, 22.0], [71.012398, 14.0], [84.020203, 20.0], [85.0009, 20.0], [85.028, 999.0], [85.052902, 28.0], [103.002098, 19.0], [111.007301, 38.0], [129.018097, 164.0], [143.1064, 32.0], [147.028702, 165.0], [173.008102, 47.0], [191.018906, 852.0], [191.1008, 14.0], [192.023102, 16.0], [209.029495, 29.0], [317.123505, 26.0], [335.135101, 270.0], [335.222198, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 205.0592 Da; putative annotation: N/A; putative formula: C8H15NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328406", "EXTRACTSCAN": "6867", "SCANS": "6867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9700000000-1ac0eb27b5331b9daf5d"}, "peaks": [[41.001701, 15.0], [41.999298, 22.0], [43.0182, 15.0], [44.994598, 55.0], [55.017399, 15.0], [59.011002, 314.0], [71.010597, 383.0], [73.026199, 554.0], [79.016998, 15.0], [81.034798, 79.0], [83.013901, 125.0], [85.027397, 46.0], [87.004601, 37.0], [89.021797, 889.0], [95.012001, 30.0], [97.026703, 437.0], [99.041603, 22.0], [100.718597, 15.0], [101.022003, 999.0], [107.033096, 15.0], [113.023499, 172.0], [115.035896, 118.0], [119.0298, 242.0], [125.021797, 77.0], [131.029007, 67.0], [143.037292, 177.0], [149.040695, 48.0], [161.041, 395.0], [179.053207, 314.0], [221.066696, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 204.0635 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:6732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328407", "EXTRACTSCAN": "6868", "SCANS": "6868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9530000000-76e72e1e5ef724d44d92"}, "peaks": [[59.009998, 999.0], [60.018299, 89.0], [61.990799, 103.0], [71.009804, 310.0], [72.988098, 89.0], [83.010696, 89.0], [85.028, 103.0], [87.003998, 89.0], [89.023903, 901.0], [95.011497, 89.0], [101.023102, 207.0], [113.021896, 207.0], [119.032799, 413.0], [140.664307, 89.0], [143.020996, 89.0], [149.015503, 103.0], [159.008102, 89.0], [161.036606, 207.0], [167.0811, 89.0], [176.982498, 89.0], [179.043198, 89.0], [185.002502, 89.0], [202.994904, 89.0], [210.136993, 89.0], [218.972, 103.0], [221.069107, 207.0], [233.041595, 89.0], [262.973389, 89.0], [265.937714, 89.0], [277.052399, 89.0], [281.253204, 89.0], [286.909698, 89.0], [296.039093, 89.0], [296.927307, 89.0], [301.009705, 89.0], [383.101501, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ISOCITRIC ACID (delta mass: 178.0261 Da; putative annotation: N/A; putative formula: C3H7N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-NEB24a:scan:5970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328408", "EXTRACTSCAN": "6869", "SCANS": "6869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-57226f151bfe594c87c1"}, "peaks": [[57.032902, 28.0], [71.012199, 24.0], [72.991402, 40.0], [73.028198, 11.0], [83.012299, 23.0], [84.020103, 12.0], [85.027802, 388.0], [85.033096, 10.0], [92.188698, 12.0], [96.958603, 25.0], [99.007103, 21.0], [101.022797, 36.0], [111.007202, 999.0], [117.017899, 31.0], [119.048698, 18.0], [123.0438, 17.0], [129.017807, 153.0], [147.028397, 19.0], [151.038696, 109.0], [154.997101, 190.0], [155.008606, 16.0], [163.038696, 22.0], [173.007996, 302.0], [173.023102, 12.0], [191.0186, 245.0], [195.028702, 14.0], [205.034195, 114.0], [223.045105, 193.0], [233.302902, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 609.497 Da; putative annotation: N/A; putative formula: C36H67NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "788.553000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:7790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328409", "EXTRACTSCAN": "6870", "SCANS": "6870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tf-9200010200-126825b1d8fb3903b1af"}, "peaks": [[59.0126, 931.0], [60.591999, 108.0], [61.810001, 114.0], [64.513702, 121.0], [67.302696, 107.0], [67.371902, 110.0], [69.402298, 838.0], [71.012398, 472.0], [76.029099, 134.0], [89.023003, 313.0], [96.780197, 337.0], [101.022797, 157.0], [104.203598, 119.0], [115.317299, 110.0], [119.033302, 157.0], [120.495598, 120.0], [120.504501, 119.0], [179.054504, 206.0], [210.011505, 124.0], [231.252106, 134.0], [374.289703, 183.0], [562.482422, 437.0], [580.49292, 124.0], [640.431396, 130.0], [742.548096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 436.3859 Da; putative annotation: N/A; putative formula: C27H52N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:5330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328410", "EXTRACTSCAN": "6871", "SCANS": "6871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-6930300000-c7a3d65c900f0191785f"}, "peaks": [[51.883999, 20.0], [59.012402, 127.0], [61.987202, 23.0], [65.164398, 22.0], [68.638397, 24.0], [71.012497, 49.0], [72.157097, 28.0], [75.007301, 64.0], [76.489197, 22.0], [85.028099, 242.0], [85.6045, 24.0], [87.007401, 44.0], [92.659698, 62.0], [95.012604, 49.0], [99.0075, 137.0], [103.002602, 47.0], [113.023201, 999.0], [113.030899, 51.0], [117.017998, 25.0], [129.018204, 32.0], [175.024704, 203.0], [210.8629, 34.0], [229.560196, 24.0], [243.7827, 28.0], [279.2341, 475.0], [310.059113, 31.0], [412.249908, 37.0], [435.350006, 526.0], [611.391479, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 470.3423 Da; putative annotation: N/A; putative formula: C27H50O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.367000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:4882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328411", "EXTRACTSCAN": "6872", "SCANS": "6872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2300900000-08c8e992bc0ba418e923"}, "peaks": [[52.1469, 15.0], [52.1497, 40.0], [59.012402, 25.0], [71.012604, 27.0], [75.007301, 19.0], [85.028397, 80.0], [95.012398, 30.0], [99.007698, 27.0], [103.002197, 29.0], [113.023102, 298.0], [117.0177, 15.0], [175.023499, 90.0], [469.336395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 406.1834 Da; putative annotation: N/A; putative formula: C16H26N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:10647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328412", "EXTRACTSCAN": "6873", "SCANS": "6873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-1394000000-4a04d0789e2ce7b5d371"}, "peaks": [[50.964699, 13.0], [58.266602, 15.0], [59.012901, 19.0], [65.220802, 13.0], [67.418503, 13.0], [71.013, 18.0], [71.601196, 13.0], [73.202103, 14.0], [83.049698, 265.0], [90.579002, 13.0], [91.914803, 19.0], [99.0084, 81.0], [101.0242, 47.0], [109.029404, 63.0], [112.985603, 21.0], [121.029297, 282.0], [122.032898, 23.0], [125.0243, 34.0], [126.027199, 14.0], [147.0448, 102.0], [159.803101, 14.0], [169.014099, 144.0], [170.017502, 19.0], [179.071503, 59.0], [181.123093, 86.0], [199.133698, 16.0], [205.086807, 732.0], [206.090393, 110.0], [207.102905, 38.0], [211.024506, 86.0], [223.133896, 18.0], [225.113205, 289.0], [226.117096, 29.0], [227.129898, 17.0], [243.123596, 793.0], [244.126999, 134.0], [260.678711, 16.0], [267.123901, 63.0], [271.045898, 91.0], [285.133301, 73.0], [286.137512, 25.0], [287.33609, 15.0], [313.055908, 28.0], [313.073303, 16.0], [327.123688, 999.0], [328.127197, 211.0], [345.155701, 58.0], [385.255615, 16.0], [400.786591, 18.0], [503.963715, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 136.0523 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:2373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328413", "EXTRACTSCAN": "6874", "SCANS": "6874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0910000000-28949fc9094212919ef1"}, "peaks": [[83.013802, 29.0], [95.013901, 20.0], [97.029602, 17.0], [108.021599, 14.0], [109.029503, 18.0], [112.985703, 216.0], [121.029503, 16.0], [123.008904, 22.0], [124.016701, 48.0], [138.032303, 219.0], [139.040207, 30.0], [147.909393, 17.0], [147.919006, 18.0], [147.928696, 17.0], [147.938004, 12.0], [151.004303, 11.0], [165.019302, 67.0], [166.027206, 745.0], [166.035706, 12.0], [180.973297, 18.0], [181.050705, 999.0], [181.059998, 22.0], [181.064499, 16.0], [202.078796, 197.0], [202.095795, 52.0], [202.100601, 29.0], [273.076813, 16.0], [299.092499, 41.0], [317.102905, 14.0], [317.139801, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 62.9958 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83RM_BESC-905-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run809:scan:1705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328414", "EXTRACTSCAN": "6875", "SCANS": "6875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1701900000-448e03953d167c2fe934"}, "peaks": [[71.013702, 28.0], [73.029404, 13.0], [83.050201, 68.0], [85.029404, 13.0], [89.024399, 28.0], [101.024399, 51.0], [103.0401, 30.0], [109.029602, 28.0], [111.045197, 156.0], [113.024498, 20.0], [119.035004, 20.0], [121.029602, 13.0], [123.045197, 233.0], [125.024498, 45.0], [137.024506, 83.0], [143.035004, 11.0], [155.035004, 229.0], [161.045593, 101.0], [163.061203, 69.0], [173.045593, 39.0], [247.082397, 17.0], [273.098114, 19.0], [285.098114, 57.0], [307.103607, 115.0], [317.088013, 59.0], [423.1297, 999.0], [441.139587, 17.0], [441.176788, 199.0], [469.135315, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 63.4556 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.585000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run806:scan:1533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328415", "EXTRACTSCAN": "6876", "SCANS": "6876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0750900000-af08e8f61bda8d9ce514"}, "peaks": [[83.050201, 56.0], [96.960098, 52.0], [109.029602, 24.0], [111.045197, 135.0], [113.024498, 15.0], [121.029701, 11.0], [123.045197, 227.0], [137.024506, 77.0], [155.035004, 219.0], [161.045593, 91.0], [173.045502, 40.0], [173.502808, 12.0], [202.078796, 20.0], [202.095993, 18.0], [202.100494, 11.0], [265.010193, 235.0], [265.511688, 250.0], [266.009399, 47.0], [273.098114, 19.0], [285.098114, 59.0], [317.088013, 56.0], [353.103485, 14.0], [354.1073, 13.0], [423.129791, 999.0], [423.156189, 12.0], [469.135498, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Ala (delta mass: 111.031 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_M10_S3_W1:scan:2598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328416", "EXTRACTSCAN": "6877", "SCANS": "6877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1920000000-e77a63ab6d3af18cb47f"}, "peaks": [[87.059402, 50.0], [88.039299, 192.0], [112.051598, 31.0], [115.087997, 95.0], [131.082001, 22.0], [149.071503, 24.0], [159.077103, 999.0], [209.101196, 134.0], [226.115906, 15.0], [227.109604, 118.0], [270.107086, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 360.1211 Da; putative annotation: N/A; putative formula: C19H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B5:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328417", "EXTRACTSCAN": "6878", "SCANS": "6878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0029000000-e7bb757d406dc2db991a"}, "peaks": [[54.493599, 21.0], [59.055901, 22.0], [59.455399, 19.0], [64.264603, 19.0], [73.010902, 19.0], [73.029198, 22.0], [119.708, 23.0], [154.979706, 25.0], [163.955399, 24.0], [235.457108, 23.0], [269.082886, 52.0], [271.098907, 30.0], [299.092194, 264.0], [304.555695, 24.0], [341.102692, 31.0], [343.118896, 999.0], [359.114014, 552.0], [408.759003, 26.0], [627.30658, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 328.1305 Da; putative annotation: N/A; putative formula: C13H21N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B5:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328418", "EXTRACTSCAN": "6879", "SCANS": "6879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0019000000-c4637c47ac0eaf0fa7d9"}, "peaks": [[50.0369, 17.0], [56.496498, 16.0], [57.117001, 16.0], [58.282799, 17.0], [73.029099, 57.0], [243.067993, 29.0], [269.082886, 64.0], [271.097412, 40.0], [283.099701, 30.0], [327.12381, 262.0], [341.105713, 72.0], [343.118805, 999.0], [519.053772, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 510.2955 Da; putative annotation: N/A; putative formula: C35H42OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.488000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328419", "EXTRACTSCAN": "6880", "SCANS": "6880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0509000000-71e37df42d0f5e07a243"}, "peaks": [[79.956802, 33.0], [119.050301, 68.0], [170.004501, 12.0], [183.011993, 486.0], [184.019806, 12.0], [197.027695, 25.0], [325.184296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 346.1259 Da; putative annotation: N/A; putative formula: C15H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328420", "EXTRACTSCAN": "6881", "SCANS": "6881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-8593114000-d6117ac2563d2e3f049d"}, "peaks": [[59.014099, 800.0], [71.014099, 409.0], [73.030197, 67.0], [85.0298, 119.0], [89.024696, 450.0], [101.024902, 278.0], [105.640602, 55.0], [112.572601, 77.0], [113.024902, 390.0], [115.356796, 69.0], [116.929199, 173.0], [119.035698, 183.0], [151.026306, 68.0], [176.794693, 56.0], [227.083099, 340.0], [242.107101, 999.0], [257.130188, 579.0], [286.099396, 92.0], [286.890015, 59.0], [301.120911, 333.0], [313.957214, 55.0], [345.109802, 266.0], [397.142914, 96.0], [429.174805, 64.0], [460.157196, 72.0], [490.1651, 183.0], [537.214783, 175.0], [581.208618, 105.0], [613.233582, 103.0], [625.191284, 78.0], [629.354675, 225.0], [647.366028, 427.0], [657.224304, 99.0], [689.254028, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 681.5902 Da; putative annotation: N/A; putative formula: C41H79NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.646000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096973_n:scan:3762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328421", "EXTRACTSCAN": "6882", "SCANS": "6882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9400100000-f3dbe04590e0e9427190"}, "peaks": [[50.508999, 202.0], [53.445599, 196.0], [55.2672, 219.0], [56.1138, 245.0], [57.9286, 218.0], [59.012299, 576.0], [67.710197, 289.0], [71.012199, 632.0], [79.618797, 243.0], [89.022797, 999.0], [101.022797, 573.0], [112.984299, 461.0], [113.022903, 478.0], [179.054001, 349.0], [202.338104, 284.0], [327.415314, 295.0], [410.364899, 739.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 18.0099 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084286:GNPS00001_B7_n:scan:24", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328422", "EXTRACTSCAN": "6883", "SCANS": "6883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0900000000-6872c5c3c9a362da34cb"}, "peaks": [[52.2616, 10.0], [59.961601, 12.0], [63.555302, 11.0], [66.033501, 36.0], [71.030899, 12.0], [83.950996, 12.0], [92.049202, 11.0], [96.960098, 17.0], [106.9888, 18.0], [110.023499, 315.0], [111.027397, 14.0], [115.416901, 10.0], [119.238602, 11.0], [129.054596, 22.0], [134.059998, 22.0], [135.044205, 14.0], [136.039398, 53.0], [140.950104, 19.0], [149.982407, 14.0], [150.055099, 31.0], [150.914597, 38.0], [150.979004, 61.0], [151.374496, 13.0], [152.894196, 16.0], [152.903305, 15.0], [163.026703, 202.0], [168.9254, 23.0], [173.502594, 12.0], [174.422501, 12.0], [178.050201, 999.0], [179.053406, 77.0], [181.037292, 14.0], [196.060898, 189.0], [196.068893, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-1H-imidazole-5-carboxamide (delta mass: 24.0112 Da; putative annotation: N/A; putative formula: CN2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "150.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_6_T10_NEG:scan:4593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328423", "EXTRACTSCAN": "6884", "SCANS": "6884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-3619fd695635c8daad2e"}, "peaks": [[55.351501, 21.0], [65.997803, 30.0], [65.998299, 31.0], [65.998802, 23.0], [66.005898, 38.0], [66.006401, 23.0], [66.007401, 31.0], [66.007896, 122.0], [66.0084, 303.0], [66.008904, 496.0], [66.009399, 559.0], [66.010002, 386.0], [66.010498, 203.0], [66.011002, 60.0], [90.008598, 25.0], [90.009399, 32.0], [90.010201, 31.0], [107.035103, 32.0], [107.036102, 44.0], [107.037201, 41.0], [107.0382, 27.0], [108.020599, 25.0], [121.014801, 27.0], [121.015999, 30.0], [121.017303, 24.0], [126.0271, 41.0], [126.028503, 112.0], [126.0298, 188.0], [126.031197, 215.0], [126.032501, 148.0], [126.033798, 77.0], [133.010803, 97.0], [133.012207, 362.0], [133.013702, 690.0], [133.015106, 999.0], [133.016602, 891.0], [133.018005, 549.0], [133.019501, 237.0], [133.020905, 70.0], [133.0224, 24.0], [150.036301, 23.0], [150.037994, 101.0], [150.039795, 208.0], [150.041504, 317.0], [150.043198, 300.0], [150.044998, 187.0], [150.046707, 84.0], [150.048492, 22.0], [150.053696, 37.0], [150.055496, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 826.3996 Da; putative annotation: N/A; putative formula: C55H50N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1001.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-B-CC:scan:9356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328424", "EXTRACTSCAN": "6885", "SCANS": "6885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-3900000010-89ddaa7b5c23cfaa4c50"}, "peaks": [[71.012199, 171.0], [72.991402, 446.0], [84.327599, 76.0], [85.027901, 292.0], [85.918098, 66.0], [86.7789, 68.0], [95.012703, 116.0], [103.002098, 133.0], [105.018097, 114.0], [113.023003, 999.0], [121.447998, 82.0], [124.179497, 86.0], [126.765297, 73.0], [131.034195, 77.0], [161.007507, 242.0], [175.024094, 256.0], [193.034698, 997.0], [446.812286, 120.0], [756.197388, 83.0], [839.402283, 450.0], [965.177673, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arcyriaflavin A (delta mass: 69.0772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:164_p6_0min_VC_UR_Claudia_r1_DDA_NEG:scan:929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328425", "EXTRACTSCAN": "6886", "SCANS": "6886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0339000000-4980399cdeb479d67b60"}, "peaks": [[120.253502, 34.0], [122.041801, 18.0], [129.044006, 20.0], [129.054306, 26.0], [129.061996, 37.0], [129.080307, 40.0], [129.090103, 19.0], [129.105392, 24.0], [129.137802, 44.0], [129.163895, 21.0], [129.173706, 19.0], [143.111801, 28.0], [191.872696, 50.0], [192.775497, 36.0], [192.789597, 36.0], [192.8125, 34.0], [192.872803, 21.0], [192.889893, 27.0], [192.909607, 37.0], [192.939804, 23.0], [192.998001, 28.0], [193.0383, 28.0], [193.072296, 21.0], [199.740601, 22.0], [200.607193, 39.0], [207.769302, 28.0], [221.117706, 19.0], [239.6754, 27.0], [249.111603, 20.0], [262.957703, 39.0], [265.109589, 39.0], [279.122101, 25.0], [280.094513, 288.0], [283.852112, 98.0], [307.851501, 28.0], [308.126099, 235.0], [313.109314, 39.0], [318.710388, 19.0], [318.820587, 33.0], [318.865601, 25.0], [318.954102, 19.0], [324.084198, 999.0], [341.318115, 36.0], [341.425507, 109.0], [341.532013, 28.0], [343.457611, 34.0], [349.164703, 48.0], [353.398804, 22.0], [363.143005, 27.0], [375.144806, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_E10:scan:81", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328426", "EXTRACTSCAN": "6887", "SCANS": "6887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7920000000-9232e53e228173032889"}, "peaks": [[57.033901, 71.0], [59.013199, 999.0], [71.013298, 153.0], [72.9925, 59.0], [83.050003, 68.0], [85.029099, 91.0], [87.0084, 117.0], [89.024101, 673.0], [95.049896, 52.0], [97.029198, 64.0], [99.044899, 53.0], [101.0243, 79.0], [107.050301, 46.0], [108.021599, 142.0], [109.029404, 273.0], [109.065697, 58.0], [111.045097, 53.0], [112.985802, 50.0], [113.0243, 74.0], [115.039803, 81.0], [121.029297, 72.0], [123.045403, 118.0], [125.060799, 58.0], [137.0242, 84.0], [137.060806, 47.0], [137.097198, 73.0], [139.040298, 48.0], [151.039703, 54.0], [152.011505, 255.0], [153.019302, 315.0], [153.055603, 79.0], [163.076599, 60.0], [163.1129, 48.0], [165.018494, 60.0], [181.0504, 112.0], [181.087097, 69.0], [181.122696, 60.0], [189.055603, 168.0], [193.084305, 63.0], [195.066101, 70.0], [195.1008, 73.0], [197.118195, 100.0], [207.103104, 49.0], [225.077805, 49.0], [225.113403, 90.0], [233.046402, 44.0], [251.056305, 48.0], [269.068695, 113.0], [269.102997, 255.0], [269.139801, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 137.0844 Da; putative annotation: N/A; putative formula: C8H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D113_NEG:scan:1356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328427", "EXTRACTSCAN": "6888", "SCANS": "6888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5901000000-faa42ea922c21106db11"}, "peaks": [[71.013298, 131.0], [72.992401, 21.0], [75.008202, 167.0], [83.0131, 11.0], [85.0289, 443.0], [87.008202, 119.0], [89.023697, 36.0], [95.010201, 12.0], [95.013298, 178.0], [99.008202, 228.0], [103.002899, 34.0], [111.007896, 18.0], [113.023804, 670.0], [115.002998, 49.0], [117.0186, 91.0], [129.0186, 66.0], [134.060394, 13.0], [136.076004, 999.0], [157.013199, 28.0], [160.060394, 22.0], [173.472595, 23.0], [175.024094, 77.0], [294.097198, 36.0], [312.107605, 433.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 191.0257 Da; putative annotation: N/A; putative formula: C7H13NO-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328428", "EXTRACTSCAN": "6889", "SCANS": "6889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0950000000-f677dc06cedb629ad1b0"}, "peaks": [[59.013, 22.0], [61.987598, 38.0], [79.956902, 70.0], [94.029404, 33.0], [109.029198, 27.0], [115.054802, 43.0], [117.034897, 25.0], [124.016502, 10.0], [130.042297, 58.0], [131.0504, 174.0], [133.029404, 22.0], [135.045197, 35.0], [141.034302, 39.0], [145.029694, 78.0], [146.037506, 100.0], [158.037292, 80.0], [159.045197, 831.0], [160.048599, 91.0], [161.060699, 11.0], [187.0401, 205.0], [188.047195, 84.0], [270.113586, 999.0], [271.117004, 206.0], [271.144501, 11.0], [315.193604, 21.0], [350.071014, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 156.0346 Da; putative annotation: N/A; putative formula: C7H9O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_83NEG:scan:5232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328429", "EXTRACTSCAN": "6890", "SCANS": "6890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-5901000000-554c5a3cea540fe21326"}, "peaks": [[51.8862, 16.0], [64.037697, 18.0], [67.062202, 15.0], [70.450798, 16.0], [70.966003, 17.0], [71.014, 77.0], [75.009003, 110.0], [85.0299, 481.0], [87.009102, 73.0], [87.824997, 17.0], [89.025101, 17.0], [92.665901, 16.0], [95.014297, 204.0], [96.960503, 23.0], [98.074799, 20.0], [99.0093, 186.0], [103.003998, 41.0], [104.929398, 21.0], [113.025002, 812.0], [115.004204, 38.0], [117.019798, 45.0], [129.020004, 62.0], [137.029205, 17.0], [140.250702, 16.0], [153.901398, 16.0], [155.027802, 999.0], [175.025696, 106.0], [181.111893, 18.0], [189.431, 18.0], [272.169891, 19.0], [275.519409, 20.0], [287.129913, 16.0], [313.049896, 22.0], [331.061188, 208.0], [331.079895, 21.0], [331.215393, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 59.0062 Da; putative annotation: N/A; putative formula: H2N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:1071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328430", "EXTRACTSCAN": "6891", "SCANS": "6891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0390000000-e31fd3827f3859ae3cd8"}, "peaks": [[46.501999, 14.0], [49.788601, 20.0], [56.3629, 19.0], [68.764503, 17.0], [74.623802, 14.0], [81.7966, 19.0], [95.099197, 19.0], [98.925903, 15.0], [102.751503, 15.0], [104.681702, 20.0], [106.113602, 15.0], [124.598297, 15.0], [127.677002, 18.0], [127.996696, 18.0], [139.021194, 13.0], [140.1884, 15.0], [142.062698, 13.0], [146.482407, 15.0], [147.085999, 19.0], [169.061707, 21.0], [181.066406, 36.0], [182.040405, 34.0], [188.284103, 16.0], [193.827499, 18.0], [194.970596, 13.0], [195.046005, 81.0], [196.0448, 54.0], [197.061203, 386.0], [198.070206, 55.0], [205.123993, 18.0], [205.394699, 13.0], [207.136597, 33.0], [208.043304, 16.0], [210.035797, 999.0], [211.034302, 118.0], [223.040207, 31.0], [224.041702, 69.0], [224.310394, 17.0], [224.387207, 17.0], [224.4599, 16.0], [224.946106, 29.0], [225.057693, 653.0], [225.752594, 13.0], [226.061707, 144.0], [238.1465, 17.0], [241.960495, 13.0], [248.669998, 16.0], [254.027206, 77.0], [268.037201, 16.0], [269.041901, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 271.9492 Da; putative annotation: N/A; putative formula: C7H12OS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE45:scan:4947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328431", "EXTRACTSCAN": "6892", "SCANS": "6892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-0910000000-fbd65589a77100149eb6"}, "peaks": [[53.562801, 22.0], [56.353298, 19.0], [57.333599, 21.0], [58.920601, 19.0], [63.009499, 18.0], [65.271896, 20.0], [68.833, 20.0], [84.990501, 82.0], [99.7005, 21.0], [107.050201, 43.0], [109.477303, 21.0], [112.985603, 999.0], [121.029404, 221.0], [127.112701, 378.0], [129.128403, 30.0], [134.037292, 728.0], [146.119095, 21.0], [147.008606, 46.0], [150.394699, 22.0], [197.115707, 46.0], [205.159698, 26.0], [233.154404, 61.0], [259.623688, 23.0], [277.144409, 217.0], [279.175415, 22.0], [289.929504, 24.0], [317.218506, 26.0], [338.497803, 26.0], [455.449799, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0111_1:scan:3959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328432", "EXTRACTSCAN": "6893", "SCANS": "6893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2690000000-4eb817d4481bd8f37081"}, "peaks": [[55.523701, 11.0], [55.525299, 11.0], [58.0285, 16.0], [59.012501, 165.0], [71.012497, 56.0], [87.0075, 19.0], [89.023102, 27.0], [100.039101, 32.0], [101.023003, 20.0], [112.984299, 55.0], [113.023102, 16.0], [114.054802, 184.0], [115.002403, 12.0], [126.054703, 39.0], [130.049698, 88.0], [132.011307, 90.0], [138.054901, 34.0], [142.997192, 15.0], [156.065399, 84.0], [161.008102, 10.0], [162.076004, 13.0], [172.060699, 13.0], [173.999496, 13.0], [180.086899, 17.0], [199.9991, 35.0], [204.086899, 12.0], [221.908096, 13.0], [222.097702, 999.0], [223.101395, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 274.1202 Da; putative annotation: N/A; putative formula: C16H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328433", "EXTRACTSCAN": "6894", "SCANS": "6894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ya-9401100000-6669c64ce4828e40c9f8"}, "peaks": [[53.1926, 44.0], [54.4743, 33.0], [55.203098, 37.0], [55.577999, 39.0], [57.033001, 58.0], [59.012402, 293.0], [59.0149, 42.0], [62.962601, 137.0], [67.851196, 45.0], [69.774597, 49.0], [71.012398, 336.0], [72.991402, 283.0], [75.007301, 99.0], [77.9701, 45.0], [78.957497, 380.0], [80.973198, 242.0], [85.028, 658.0], [87.007301, 99.0], [89.022797, 117.0], [91.793404, 71.0], [95.012604, 131.0], [99.007301, 80.0], [101.023201, 54.0], [103.002296, 80.0], [113.015198, 75.0], [113.023003, 999.0], [115.002403, 108.0], [125.389503, 49.0], [129.018295, 70.0], [133.013107, 116.0], [175.023895, 201.0], [215.895203, 49.0], [320.602509, 51.0], [355.169006, 136.0], [381.15451, 155.0], [385.178314, 342.0], [449.148499, 629.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 395.3619 Da; putative annotation: N/A; putative formula: C22H45N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:22645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328434", "EXTRACTSCAN": "6895", "SCANS": "6895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4910070000-d0a7f79bddb7414208bc"}, "peaks": [[59.014, 47.0], [59.020599, 157.0], [71.015404, 138.0], [87.0112, 29.0], [88.018204, 29.0], [89.026001, 999.0], [90.028603, 39.0], [90.035202, 79.0], [101.024803, 401.0], [113.024696, 446.0], [119.037003, 663.0], [120.038399, 46.0], [131.034897, 94.0], [143.035202, 270.0], [144.039398, 25.0], [149.041397, 25.0], [150.051605, 100.0], [159.032898, 78.0], [161.047302, 493.0], [179.055298, 328.0], [179.071396, 27.0], [180.054398, 82.0], [275.196014, 136.0], [279.2341, 120.0], [280.229492, 69.0], [281.261414, 103.0], [293.201508, 105.0], [293.220703, 105.0], [304.260315, 268.0], [311.218414, 36.0], [454.868988, 262.0], [574.337524, 147.0], [574.39917, 344.0], [574.424316, 589.0], [574.445801, 565.0], [574.478821, 246.0], [574.512512, 614.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 57.7581 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.903000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0123:scan:2915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328435", "EXTRACTSCAN": "6896", "SCANS": "6896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-2695000000-01b2e65bb28c60e60d54"}, "peaks": [[78.918297, 117.0], [80.916298, 206.0], [80.964798, 15.0], [85.028999, 50.0], [107.049896, 42.0], [121.029404, 159.0], [127.112701, 241.0], [129.128693, 21.0], [134.037292, 520.0], [135.045197, 22.0], [147.008896, 41.0], [167.107193, 14.0], [203.144394, 11.0], [205.160095, 30.0], [227.201797, 16.0], [231.175598, 20.0], [233.154999, 72.0], [247.206207, 15.0], [249.186203, 21.0], [259.170013, 11.0], [261.184998, 13.0], [270.853088, 22.0], [273.190887, 10.0], [273.222412, 48.0], [277.144592, 999.0], [290.912415, 54.0], [291.196594, 37.0], [291.233093, 133.0], [317.212006, 70.0], [334.772614, 11.0], [334.888489, 101.0], [335.155396, 35.0], [335.185791, 64.0], [335.222992, 587.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 132.044 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:11168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328436", "EXTRACTSCAN": "6897", "SCANS": "6897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7619000000-564a884db1cc8a504e15"}, "peaks": [[40.283401, 115.0], [59.014099, 552.0], [62.445202, 125.0], [71.014503, 177.0], [89.024399, 494.0], [101.024399, 179.0], [113.025299, 184.0], [119.035599, 232.0], [168.028397, 222.0], [179.055801, 230.0], [183.012695, 235.0], [188.911301, 114.0], [282.961792, 118.0], [290.986908, 242.0], [310.995392, 328.0], [311.100098, 526.0], [311.169891, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 76.0507 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF-99NEG:scan:4452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328437", "EXTRACTSCAN": "6898", "SCANS": "6898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0529000000-f8a8e4d2ed87df874e9b"}, "peaks": [[118.030701, 40.0], [119.033897, 19.0], [124.023102, 35.0], [125.026398, 22.0], [151.010696, 78.0], [152.018707, 359.0], [153.022003, 214.0], [219.060806, 29.0], [220.064896, 49.0], [247.0569, 49.0], [248.059998, 98.0], [292.114288, 15.0], [293.117798, 53.0], [336.104614, 188.0], [337.10791, 999.0], [369.132996, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 32:1 (delta mass: 711.4808 Da; putative annotation: N/A; putative formula: C53H61N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1399.970000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_MINUS_NEG:scan:5520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328438", "EXTRACTSCAN": "6899", "SCANS": "6899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090001000-9b48aef73255fa294946"}, "peaks": [[76.499298, 12.0], [78.959, 24.0], [140.011795, 38.0], [152.996201, 19.0], [196.037094, 29.0], [241.2164, 14.0], [253.217407, 999.0], [254.220993, 36.0], [255.233002, 333.0], [281.247986, 13.0], [452.278595, 20.0], [688.492126, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 190.0482 Da; putative annotation: N/A; putative formula: C8H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2A:scan:869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328439", "EXTRACTSCAN": "6900", "SCANS": "6900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-0900000000-3f4e2c5faeb5d694f62b"}, "peaks": [[81.034302, 76.0], [97.029297, 24.0], [99.044899, 50.0], [108.021599, 21.0], [109.029297, 781.0], [111.0084, 13.0], [127.039803, 939.0], [127.044197, 13.0], [143.034607, 14.0], [145.050095, 12.0], [171.029602, 999.0], [173.455093, 16.0], [173.4646, 18.0], [189.040207, 436.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 442.3821 Da; putative annotation: N/A; putative formula: C30H50O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.438000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096914_n:scan:2885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328440", "EXTRACTSCAN": "6901", "SCANS": "6901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0odr-9600000000-1d8735d33b43b65a38d3"}, "peaks": [[53.202202, 303.0], [54.004902, 331.0], [54.5695, 297.0], [59.012299, 999.0], [63.065399, 325.0], [71.012299, 661.0], [80.048302, 359.0], [89.023003, 972.0], [101.023201, 529.0], [104.496201, 380.0], [113.023201, 580.0], [119.0336, 486.0], [144.922806, 447.0], [161.045303, 633.0], [219.732697, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 344.1106 Da; putative annotation: N/A; putative formula: C15H20O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097050_n:scan:785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328441", "EXTRACTSCAN": "6902", "SCANS": "6902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9710000000-a6ddc1982d2d028be228"}, "peaks": [[51.693901, 26.0], [59.012402, 502.0], [71.008698, 58.0], [71.012299, 621.0], [77.521103, 35.0], [81.032799, 43.0], [85.027802, 63.0], [89.022903, 999.0], [96.616302, 44.0], [97.027603, 62.0], [101.022903, 177.0], [104.489502, 31.0], [113.023003, 133.0], [125.023102, 413.0], [131.033493, 210.0], [135.875397, 32.0], [138.030701, 80.0], [143.0336, 57.0], [149.044098, 230.0], [153.054703, 145.0], [158.554596, 36.0], [161.044998, 42.0], [169.012802, 60.0], [184.036697, 130.0], [192.378204, 36.0], [199.060593, 127.0], [217.628204, 32.0], [241.654694, 35.0], [274.334412, 36.0], [293.087799, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 162.0544 Da; putative annotation: TAGATOSE; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_29_HILICneg:scan:10724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328442", "EXTRACTSCAN": "6903", "SCANS": "6903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9433000000-1c6cb4427dd300bdfdf8"}, "peaks": [[59.014099, 915.0], [60.656101, 182.0], [65.459297, 192.0], [71.014297, 540.0], [85.859398, 177.0], [85.961899, 152.0], [89.024696, 952.0], [96.960701, 469.0], [102.684898, 161.0], [107.738998, 213.0], [113.025299, 149.0], [114.936897, 476.0], [123.900299, 191.0], [131.035995, 213.0], [149.0466, 370.0], [183.013702, 202.0], [212.835297, 999.0], [243.231903, 178.0], [290.984192, 170.0], [310.99231, 286.0], [311.10791, 274.0], [311.163696, 767.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 326.121 Da; putative annotation: Maltitol - 30.0 eV; putative formula: C12H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Saliva:scan:867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328443", "EXTRACTSCAN": "6904", "SCANS": "6904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3910000000-b9b6cb56889e0b349fd6"}, "peaks": [[52.5116, 11.0], [56.385899, 12.0], [59.0135, 99.0], [71.013702, 106.0], [85.029503, 16.0], [87.008598, 20.0], [88.159798, 13.0], [88.653099, 15.0], [88.658302, 16.0], [89.0243, 331.0], [91.170197, 15.0], [92.064499, 27.0], [101.024399, 196.0], [113.0243, 95.0], [117.876297, 14.0], [119.034698, 188.0], [125.024498, 16.0], [131.035004, 32.0], [143.034607, 71.0], [149.045593, 27.0], [157.0112, 13.0], [161.0457, 160.0], [179.055893, 999.0], [181.071899, 27.0], [190.762299, 14.0], [221.066498, 323.0], [281.087006, 34.0], [294.102905, 16.0], [341.11319, 19.0], [427.237488, 16.0], [505.177887, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 372.1058 Da; putative annotation: Secologanoside; putative formula: C16H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:1534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328444", "EXTRACTSCAN": "6905", "SCANS": "6905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9500030000-d15bb4a6aa2dc2beb666"}, "peaks": [[53.725399, 41.0], [59.012501, 987.0], [62.5331, 46.0], [64.366898, 39.0], [69.033203, 481.0], [71.012497, 552.0], [73.028198, 80.0], [83.012497, 54.0], [85.028099, 183.0], [87.0075, 62.0], [89.023003, 295.0], [95.048698, 92.0], [101.023102, 275.0], [101.363297, 45.0], [113.023003, 258.0], [113.715897, 40.0], [119.033501, 125.0], [121.0644, 100.0], [142.799393, 53.0], [143.0336, 47.0], [161.043304, 63.0], [165.054504, 167.0], [179.054993, 220.0], [183.065308, 294.0], [215.943893, 43.0], [221.065796, 132.0], [227.055405, 136.0], [364.2229, 48.0], [551.160828, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 162.0547 Da; putative annotation: Theophylline; putative formula: C7H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085520:20190429-ZJM-N-ZJM-1:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328445", "EXTRACTSCAN": "6906", "SCANS": "6906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0690000000-912172c08716cd4e90e7"}, "peaks": [[121.028801, 32.0], [149.024597, 228.0], [164.047394, 472.0], [179.071396, 183.0], [193.015701, 36.0], [208.037506, 246.0], [223.061493, 999.0], [265.07019, 13.0], [385.111298, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 310.1419 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_D10:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328446", "EXTRACTSCAN": "6907", "SCANS": "6907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9750000000-12eaef5be8f138ad010c"}, "peaks": [[52.770802, 54.0], [57.244999, 49.0], [59.013199, 553.0], [65.0168, 55.0], [70.651901, 61.0], [71.013199, 605.0], [72.098999, 56.0], [72.992599, 66.0], [73.029099, 76.0], [80.673401, 63.0], [83.013298, 69.0], [85.007599, 67.0], [86.686897, 67.0], [89.024101, 999.0], [93.404198, 60.0], [93.519501, 70.0], [97.029198, 140.0], [99.008301, 159.0], [99.044998, 116.0], [101.024498, 162.0], [109.029297, 169.0], [113.024498, 149.0], [115.039902, 135.0], [123.044601, 81.0], [125.0243, 473.0], [125.097198, 287.0], [131.035095, 172.0], [137.024704, 70.0], [148.247803, 69.0], [149.045303, 81.0], [165.092102, 373.0], [169.087494, 480.0], [170.090607, 83.0], [179.035599, 68.0], [197.046097, 152.0], [203.071701, 111.0], [205.049698, 85.0], [219.354202, 71.0], [224.396194, 67.0], [233.066193, 340.0], [233.896606, 61.0], [239.055298, 145.0], [245.082108, 228.0], [289.072205, 787.0], [293.089508, 112.0], [301.066803, 64.0], [327.145813, 207.0], [445.234711, 70.0], [456.352509, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 223.1101 Da; putative annotation: N/A; putative formula: C14H13N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_37_Top10_NEG:scan:3755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328447", "EXTRACTSCAN": "6908", "SCANS": "6908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-51476e8f3d4406e90132"}, "peaks": [[71.012901, 17.0], [71.013496, 20.0], [71.014, 17.0], [72.991402, 22.0], [72.991997, 47.0], [72.992599, 73.0], [72.993202, 70.0], [72.993797, 43.0], [72.9944, 19.0], [75.004501, 18.0], [75.005898, 19.0], [75.006599, 45.0], [75.007202, 134.0], [75.007797, 263.0], [75.0084, 399.0], [75.009003, 386.0], [75.009598, 241.0], [75.010201, 106.0], [75.010902, 19.0], [89.024002, 17.0], [89.024803, 17.0], [115.9207, 15.0], [117.017403, 27.0], [117.0186, 46.0], [117.019798, 48.0], [117.021004, 31.0], [135.022705, 15.0], [135.0242, 43.0], [135.025696, 149.0], [135.0271, 446.0], [135.028595, 766.0], [135.030106, 999.0], [135.031601, 780.0], [135.033096, 456.0], [135.034607, 150.0], [135.036102, 36.0], [138.002304, 16.0], [139.010193, 15.0], [140.016693, 18.0], [140.018204, 19.0], [167.020401, 18.0], [167.022507, 17.0], [182.020203, 18.0], [182.022507, 68.0], [182.024796, 147.0], [182.0271, 231.0], [182.029495, 237.0], [182.031799, 154.0], [182.034103, 75.0], [182.036499, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Zanamivir (delta mass: 45.9968 Da; putative annotation: N/A; putative formula: CH3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:4464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328448", "EXTRACTSCAN": "6909", "SCANS": "6909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0560-0139000000-b06610963d17c6f803cc"}, "peaks": [[50.201, 24.0], [54.501999, 24.0], [59.508801, 28.0], [67.408798, 24.0], [76.418098, 34.0], [86.025299, 32.0], [109.029404, 31.0], [123.045097, 42.0], [149.394302, 31.0], [164.072906, 34.0], [167.226196, 32.0], [168.067001, 89.0], [172.077393, 44.0], [180.067093, 53.0], [193.641098, 30.0], [208.061493, 840.0], [225.077103, 43.0], [257.094788, 63.0], [271.098602, 38.0], [277.121094, 59.0], [301.109314, 112.0], [304.322296, 34.0], [315.09021, 47.0], [315.135101, 309.0], [331.118805, 999.0], [333.139801, 40.0], [347.12149, 33.0], [359.124786, 107.0], [359.206085, 36.0], [377.086395, 89.0], [377.124786, 99.0], [377.163696, 206.0], [377.219086, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Iridin (delta mass: 568.1354 Da; putative annotation: N/A; putative formula: C36H26O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E8_GE8_01_3047:scan:273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328449", "EXTRACTSCAN": "6910", "SCANS": "6910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009010000-f4cf247d9b9dc5da3313"}, "peaks": [[162.026398, 12.0], [207.064102, 12.0], [257.005402, 13.0], [285.980194, 17.0], [286.008698, 52.0], [300.025085, 35.0], [301.02829, 40.0], [301.061707, 12.0], [313.011108, 17.0], [314.008789, 17.0], [328.031189, 40.0], [329.031494, 247.0], [343.045502, 200.0], [343.628998, 10.0], [344.055389, 262.0], [345.060486, 27.0], [354.189514, 11.0], [357.064911, 14.0], [359.076996, 999.0], [360.077606, 26.0], [396.041992, 13.0], [401.072296, 24.0], [402.087097, 20.0], [491.097809, 12.0], [506.110291, 54.0], [521.128601, 293.0], [521.1875, 11.0], [522.131714, 12.0], [567.133728, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347392-02!(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,12aS,14bR)-4-carboxy-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 545.2891 Da; putative annotation: N/A; putative formula: C32H39N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1632.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_GG9_01_3143:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328450", "EXTRACTSCAN": "6911", "SCANS": "6911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5900000000-968af872f0c62b9a806d"}, "peaks": [[71.014503, 13.0], [72.994797, 31.0], [85.028603, 62.0], [89.022797, 22.0], [101.023201, 56.0], [103.003403, 62.0], [113.023499, 209.0], [114.0271, 10.0], [114.996696, 12.0], [131.032501, 77.0], [133.014297, 60.0], [157.010696, 36.0], [163.025406, 17.0], [175.024902, 64.0], [193.034103, 999.0], [194.037399, 68.0], [518.574524, 15.0], [911.442871, 23.0], [1087.492554, 572.0], [1088.505005, 319.0], [1089.492676, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-5-Hydroxylysine (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_E1-E12_NEG:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328451", "EXTRACTSCAN": "6912", "SCANS": "6912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-7f8d4d8e1c51f54d9fa4"}, "peaks": [[60.3941, 16.0], [84.045303, 17.0], [84.102997, 15.0], [87.953201, 16.0], [96.121498, 20.0], [97.029099, 22.0], [97.040703, 32.0], [101.3302, 18.0], [101.706596, 17.0], [102.056099, 64.0], [102.370598, 16.0], [114.056099, 24.0], [114.893097, 15.0], [115.087196, 295.0], [119.323799, 16.0], [120.025497, 16.0], [121.224503, 15.0], [125.072197, 96.0], [128.511993, 17.0], [141.067307, 141.0], [143.081894, 260.0], [159.077896, 66.0], [161.092499, 999.0], [162.096802, 37.0], [172.849197, 17.0], [173.520905, 130.0], [177.845093, 16.0], [206.048401, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Ser (delta mass: 97.9757 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB18:scan:2182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328452", "EXTRACTSCAN": "6913", "SCANS": "6913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0940000000-3830a22846ce8738d059"}, "peaks": [[59.0144, 35.0], [73.041298, 18.0], [74.025002, 43.0], [126.093697, 24.0], [129.103104, 38.0], [130.086899, 229.0], [139.087494, 29.0], [143.118393, 251.0], [155.080994, 21.0], [155.119202, 159.0], [156.983398, 18.0], [169.097305, 46.0], [173.015198, 23.0], [173.093506, 211.0], [187.108994, 999.0], [217.001297, 100.0], [217.119598, 817.0], [315.080109, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 234.0742 Da; putative annotation: N/A; putative formula: C12H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328453", "EXTRACTSCAN": "6914", "SCANS": "6914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-9440000000-324914fe5841d67f3147"}, "peaks": [[55.775398, 150.0], [59.012798, 369.0], [61.987301, 999.0], [71.013, 350.0], [88.637199, 143.0], [89.023201, 721.0], [89.472702, 129.0], [94.028603, 425.0], [94.659698, 128.0], [98.616302, 154.0], [101.023499, 500.0], [113.023598, 278.0], [114.8228, 173.0], [119.033897, 259.0], [131.034103, 202.0], [133.049805, 204.0], [161.045105, 216.0], [221.488297, 212.0], [223.107895, 671.0], [253.064896, 137.0], [253.092697, 716.0], [385.128906, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 111.96 Da; putative annotation: N/A; putative formula: C4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M2-0803-NEG:scan:3724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328454", "EXTRACTSCAN": "6915", "SCANS": "6915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-d73544e57837f6307941"}, "peaks": [[44.998199, 26.0], [57.037998, 56.0], [59.016399, 107.0], [67.018997, 10.0], [71.0158, 211.0], [72.994698, 33.0], [74.9645, 93.0], [75.010498, 85.0], [83.016403, 103.0], [85.032501, 253.0], [87.008598, 46.0], [89.028503, 46.0], [95.018402, 179.0], [99.011398, 383.0], [103.003403, 12.0], [110.945099, 999.0], [113.029999, 529.0], [115.007004, 54.0], [117.023102, 178.0], [171.067596, 64.0], [175.032303, 175.0], [286.983704, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 180.0868 Da; putative annotation: N/A; putative formula: C5H8N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_SB300:scan:1279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328455", "EXTRACTSCAN": "6916", "SCANS": "6916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0931000000-b30f523d9c7fd33f9af5"}, "peaks": [[57.974602, 26.0], [59.015099, 30.0], [68.995598, 157.0], [112.986, 123.0], [123.032204, 56.0], [128.016296, 54.0], [129.021393, 13.0], [129.101105, 32.0], [130.087296, 18.0], [134.022507, 13.0], [135.030197, 56.0], [139.027603, 33.0], [140.036102, 33.0], [147.044403, 12.0], [149.045898, 21.0], [149.058594, 21.0], [158.010193, 12.0], [164.070206, 31.0], [167.076797, 22.0], [173.030106, 78.0], [173.045303, 22.0], [174.090195, 13.0], [182.115997, 15.0], [184.010696, 15.0], [189.009094, 23.0], [190.987396, 378.0], [192.102097, 999.0], [192.993103, 31.0], [210.113403, 433.0], [211.121597, 25.0], [217.0224, 152.0], [254.115601, 16.0], [286.026611, 107.0], [346.179199, 94.0], [390.240295, 167.0], [390.248596, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 180.9212 Da; putative annotation: N/A; putative formula: C5H-1N3O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_T:scan:1392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328456", "EXTRACTSCAN": "6917", "SCANS": "6917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1891000000-d837b32a400fa1ac1975"}, "peaks": [[51.985199, 14.0], [63.9618, 98.0], [64.969803, 82.0], [78.9589, 20.0], [89.023903, 16.0], [96.9599, 28.0], [105.475098, 20.0], [123.561501, 17.0], [139.993805, 87.0], [141.001907, 497.0], [142.004898, 31.0], [153.503799, 18.0], [164.074905, 140.0], [198.059601, 483.0], [199.063095, 26.0], [240.107101, 98.0], [261.016205, 41.0], [272.995087, 31.0], [280.984894, 36.0], [281.021698, 20.0], [284.0961, 999.0], [285.100311, 201.0], [290.404907, 20.0], [300.989594, 122.0], [301.023102, 25.0], [320.997986, 33.0], [321.034393, 22.0], [322.002014, 23.0], [341.004303, 30.0], [465.306702, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 209.1044 Da; putative annotation: N/A; putative formula: C11H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_E:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328457", "EXTRACTSCAN": "6918", "SCANS": "6918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5920000000-e353d9841484e5ae0d3a"}, "peaks": [[50.406898, 35.0], [53.8414, 34.0], [59.0131, 182.0], [71.0131, 62.0], [75.008102, 95.0], [85.029198, 413.0], [85.258301, 39.0], [86.016998, 43.0], [93.034103, 88.0], [95.013603, 176.0], [96.959801, 643.0], [99.008499, 88.0], [112.985603, 422.0], [113.024498, 999.0], [117.019501, 68.0], [129.019394, 73.0], [136.909698, 66.0], [159.821701, 49.0], [160.040298, 82.0], [172.991394, 490.0], [175.024704, 73.0], [180.912796, 277.0], [188.986404, 287.0], [193.074905, 301.0], [204.0298, 68.0], [205.305893, 46.0], [206.977203, 47.0], [208.098007, 355.0], [231.354797, 45.0], [248.900299, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 420.1055 Da; putative annotation: N/A; putative formula: C15H25N4O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_H:scan:693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328458", "EXTRACTSCAN": "6919", "SCANS": "6919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2900000000-a70592e39ea8383c2fc9"}, "peaks": [[57.033901, 19.0], [59.013199, 99.0], [71.013298, 47.0], [75.008202, 47.0], [85.029099, 341.0], [87.0084, 20.0], [89.024002, 16.0], [95.013603, 146.0], [99.008598, 92.0], [103.003601, 64.0], [113.024498, 982.0], [114.027702, 20.0], [115.0037, 18.0], [117.019402, 40.0], [121.029503, 999.0], [122.032799, 29.0], [129.019394, 30.0], [157.014297, 13.0], [175.024796, 325.0], [297.061615, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 132.0053 Da; putative annotation: N/A; putative formula: C4H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-2-E227_IR002_403:scan:2643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328459", "EXTRACTSCAN": "6920", "SCANS": "6920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9000000000-4394cd3329f51e1ba4f8"}, "peaks": [[58.004398, 55.0], [59.012199, 999.0], [71.012199, 421.0], [72.991501, 32.0], [73.027901, 11.0], [89.022797, 709.0], [117.017899, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 164.0247 Da; putative annotation: N/A; putative formula: C6H13O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328460", "EXTRACTSCAN": "6921", "SCANS": "6921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9501000000-97c0bc5c411978eba7a7"}, "peaks": [[58.006001, 107.0], [59.011002, 70.0], [59.013901, 999.0], [69.195396, 54.0], [71.0103, 72.0], [71.014, 888.0], [71.911301, 65.0], [72.993202, 99.0], [73.245201, 61.0], [83.6399, 70.0], [85.029503, 198.0], [89.024696, 800.0], [100.0625, 55.0], [101.024696, 467.0], [113.0242, 125.0], [119.034897, 278.0], [131.035294, 113.0], [149.045502, 205.0], [151.061401, 83.0], [161.045197, 95.0], [163.061295, 232.0], [179.050903, 124.0], [181.066803, 424.0], [184.999603, 100.0], [299.727203, 62.0], [313.069214, 386.0], [313.121185, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2',3',5',6'-tetrachlorobiphenyl (delta mass: 43.9911 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.901000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:DOMstd_neg2:scan:2579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328461", "EXTRACTSCAN": "6922", "SCANS": "6922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0039000000-eee88a1baf8d391d5856"}, "peaks": [[75.0662, 23.0], [77.585197, 31.0], [78.918098, 23.0], [80.916801, 42.0], [83.013298, 25.0], [83.0494, 25.0], [85.125099, 22.0], [102.874397, 27.0], [106.2967, 25.0], [126.905296, 53.0], [133.456299, 27.0], [163.010803, 27.0], [217.160599, 37.0], [229.161606, 63.0], [233.156494, 30.0], [243.175201, 32.0], [245.157593, 40.0], [259.172089, 29.0], [261.186615, 92.0], [261.223907, 83.0], [268.933685, 522.0], [269.157196, 28.0], [273.151001, 43.0], [273.187195, 78.0], [285.11319, 36.0], [287.167999, 53.0], [287.202515, 90.0], [298.507111, 30.0], [304.910797, 586.0], [305.085999, 302.0], [305.145294, 63.0], [305.177612, 110.0], [305.213593, 271.0], [312.924286, 52.0], [317.140411, 54.0], [317.176605, 32.0], [348.901215, 201.0], [349.087189, 29.0], [349.129089, 118.0], [349.166107, 518.0], [349.203613, 999.0], [349.238403, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 270.1464 Da; putative annotation: N/A; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F4_Cucumber:scan:1073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328462", "EXTRACTSCAN": "6923", "SCANS": "6923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-6190100000-677ff34d3ba358c46be4"}, "peaks": [[57.033798, 15.0], [59.0131, 672.0], [71.012901, 127.0], [83.013397, 11.0], [85.028603, 21.0], [89.024002, 141.0], [99.044601, 75.0], [101.0242, 90.0], [113.024399, 54.0], [119.034599, 34.0], [153.055603, 10.0], [165.128799, 49.0], [189.127594, 17.0], [207.138901, 124.0], [209.118393, 311.0], [225.150101, 74.0], [251.130005, 56.0], [269.140686, 999.0], [287.151886, 10.0], [449.199707, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 715.7485 Da; putative annotation: N/A; putative formula: C46H93N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1056.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:4947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328463", "EXTRACTSCAN": "6924", "SCANS": "6924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0906001000-3cba19a2dab923aaee2a"}, "peaks": [[89.025597, 18.0], [97.029297, 23.0], [101.020401, 32.0], [119.034103, 11.0], [143.033707, 80.0], [161.044296, 940.0], [179.054703, 277.0], [263.081085, 111.0], [281.085999, 30.0], [323.108704, 11.0], [341.111786, 999.0], [342.117096, 11.0], [401.125702, 34.0], [623.201416, 13.0], [683.241699, 126.0], [684.233887, 64.0], [685.2453, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 198.0296 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:8744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328464", "EXTRACTSCAN": "6925", "SCANS": "6925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2904000000-a764b01153cedec1f6bc"}, "peaks": [[51.7752, 108.0], [59.069099, 82.0], [78.031097, 110.0], [84.6987, 96.0], [86.990303, 110.0], [91.914597, 136.0], [94.545799, 113.0], [97.433403, 105.0], [121.029297, 291.0], [125.0243, 209.0], [129.816299, 109.0], [135.045197, 227.0], [149.323593, 115.0], [153.092499, 104.0], [157.394608, 104.0], [163.040497, 167.0], [165.055603, 835.0], [169.014099, 246.0], [179.071396, 999.0], [254.792694, 101.0], [281.894104, 119.0], [311.129211, 242.0], [316.178711, 125.0], [329.140015, 960.0], [330.143097, 310.0], [339.743408, 109.0], [479.991791, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 382.1985 Da; putative annotation: N/A; putative formula: C24H32P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:10212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328465", "EXTRACTSCAN": "6926", "SCANS": "6926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01wr-5900000000-d881f8e67dc9a4149d46"}, "peaks": [[57.620701, 79.0], [57.676102, 81.0], [58.624401, 88.0], [59.013, 456.0], [59.334, 83.0], [61.9874, 143.0], [63.835701, 84.0], [71.0131, 518.0], [72.497398, 79.0], [73.028801, 151.0], [85.028999, 161.0], [85.548103, 81.0], [89.023903, 999.0], [89.862602, 81.0], [90.141403, 82.0], [92.122704, 81.0], [101.024101, 488.0], [105.914803, 85.0], [110.384499, 83.0], [112.985397, 121.0], [113.024399, 415.0], [115.585999, 90.0], [115.920601, 139.0], [119.034897, 288.0], [125.0243, 161.0], [125.097, 91.0], [130.944397, 193.0], [131.034805, 803.0], [132.772095, 84.0], [142.338593, 88.0], [143.034897, 117.0], [149.045197, 485.0], [153.774902, 97.0], [160.493607, 86.0], [160.6035, 92.0], [161.045807, 177.0], [163.0401, 293.0], [179.056305, 102.0], [185.118896, 96.0], [191.056, 455.0], [207.329697, 98.0], [353.196808, 228.0], [405.440094, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quercitrin (delta mass: 62.9951 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:9505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328466", "EXTRACTSCAN": "6927", "SCANS": "6927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2209300000-a57ce0ea4c795a2c873c"}, "peaks": [[57.614601, 54.0], [59.099602, 59.0], [61.987499, 235.0], [63.020302, 54.0], [67.842903, 54.0], [68.459702, 63.0], [70.230103, 62.0], [77.130997, 67.0], [97.685898, 55.0], [139.454193, 67.0], [141.328003, 85.0], [151.003601, 145.0], [169.014008, 85.0], [178.998505, 111.0], [207.270401, 70.0], [274.286499, 77.0], [300.0271, 875.0], [301.034912, 999.0], [302.039001, 196.0], [336.247711, 70.0], [415.006195, 72.0], [447.092987, 626.0], [448.096313, 95.0], [461.279114, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 18.0112 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097158_n:scan:1264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328467", "EXTRACTSCAN": "6928", "SCANS": "6928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1093000000-7ab839f918ac58f80e4d"}, "peaks": [[57.033001, 15.0], [59.012402, 63.0], [69.032799, 16.0], [83.0485, 16.0], [87.043404, 21.0], [93.032799, 27.0], [99.043602, 14.0], [120.346802, 10.0], [163.074799, 28.0], [185.115601, 10.0], [207.102402, 39.0], [209.001297, 17.0], [219.100403, 12.0], [224.082108, 14.0], [225.148193, 13.0], [247.109299, 12.0], [277.121796, 29.0], [295.134186, 999.0], [295.185608, 24.0], [313.072113, 12.0], [313.113007, 21.0], [313.142609, 284.0], [313.196899, 82.0], [313.23761, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenethyl rutinoside (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18LM_BESC-234-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run117:scan:1635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328468", "EXTRACTSCAN": "6929", "SCANS": "6929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-4910600000-aa984ae9a15a3ae8162c"}, "peaks": [[58.005299, 15.0], [59.013199, 301.0], [71.013298, 151.0], [72.992699, 28.0], [73.0289, 63.0], [85.029297, 34.0], [87.0084, 51.0], [89.0242, 162.0], [101.024399, 387.0], [103.0401, 177.0], [113.024399, 24.0], [115.040298, 16.0], [119.035004, 87.0], [125.024399, 21.0], [127.040001, 19.0], [131.034805, 58.0], [143.035004, 93.0], [145.050598, 49.0], [163.061203, 813.0], [179.055801, 12.0], [205.071594, 187.0], [235.082397, 17.0], [265.092987, 111.0], [325.113312, 38.0], [429.176392, 999.0], [489.132812, 13.0], [489.197601, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 150.0312 Da; putative annotation: N/A; putative formula: C2H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RM_BESC-847-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run759:scan:2928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328469", "EXTRACTSCAN": "6930", "SCANS": "6930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-5903400000-a4ab283ad92863073d7f"}, "peaks": [[58.0056, 29.0], [59.013199, 329.0], [62.622002, 26.0], [71.013397, 481.0], [73.028999, 59.0], [81.034897, 27.0], [85.028999, 62.0], [87.008301, 38.0], [89.0242, 626.0], [95.013702, 45.0], [97.029503, 63.0], [101.024399, 515.0], [113.024498, 258.0], [115.039597, 33.0], [119.034897, 430.0], [121.029999, 41.0], [123.044998, 29.0], [125.024399, 318.0], [129.536301, 24.0], [131.034805, 103.0], [133.747406, 24.0], [135.008698, 121.0], [138.026703, 27.0], [143.035202, 95.0], [149.045502, 70.0], [152.011795, 70.0], [153.019104, 98.0], [161.045303, 114.0], [167.0345, 123.0], [179.056396, 261.0], [221.065903, 221.0], [263.077087, 76.0], [323.098114, 999.0], [421.205688, 28.0], [459.114502, 442.0], [491.082397, 61.0], [491.1409, 753.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 660.2206 Da; putative annotation: N/A; putative formula: C31H41N4O6PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ha:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328470", "EXTRACTSCAN": "6931", "SCANS": "6931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900200000-f0d6eda11366280ebcaf"}, "peaks": [[57.033901, 24.0], [59.013199, 132.0], [71.013298, 53.0], [72.992699, 19.0], [73.029099, 11.0], [75.008301, 103.0], [85.029198, 379.0], [87.008499, 39.0], [89.0242, 26.0], [95.013702, 159.0], [99.008698, 144.0], [103.0037, 67.0], [111.009201, 11.0], [113.024597, 999.0], [114.027901, 17.0], [115.003799, 35.0], [117.019501, 61.0], [119.050201, 33.0], [121.029701, 91.0], [129.019501, 53.0], [135.045303, 23.0], [157.014297, 19.0], [175.024902, 228.0], [241.087204, 147.0], [417.119202, 481.0], [418.122589, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-docosahexaenoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 82.0034 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:7144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328471", "EXTRACTSCAN": "6932", "SCANS": "6932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0001000900-76a968183a5f9b3ec44d"}, "peaks": [[71.919502, 15.0], [141.016602, 21.0], [152.995895, 14.0], [255.233002, 42.0], [283.242096, 23.0], [327.232513, 156.0], [483.270691, 16.0], [793.503784, 999.0], [801.626099, 25.0], [807.497314, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 593.5695 Da; putative annotation: N/A; putative formula: C30H67N13O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.626000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328472", "EXTRACTSCAN": "6933", "SCANS": "6933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8912020800-d33542095bdc1612b4c1"}, "peaks": [[59.012501, 308.0], [71.012497, 187.0], [71.789398, 12.0], [87.0075, 28.0], [89.023102, 509.0], [95.012802, 12.0], [101.023201, 300.0], [113.023399, 148.0], [119.033997, 245.0], [131.034103, 41.0], [143.034103, 80.0], [149.0448, 33.0], [161.0448, 86.0], [179.055405, 226.0], [255.231903, 13.0], [281.247314, 122.0], [282.251587, 23.0], [283.263, 43.0], [284.266205, 15.0], [307.262695, 40.0], [308.266388, 57.0], [309.276215, 58.0], [310.282104, 47.0], [311.28421, 21.0], [327.233093, 12.0], [327.289001, 27.0], [592.566528, 309.0], [610.575378, 59.0], [772.632507, 999.0], [773.010071, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 400.0774 Da; putative annotation: N/A; putative formula: C17H24N2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096920_n:scan:1050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328473", "EXTRACTSCAN": "6934", "SCANS": "6934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-5910000000-766f469e7fa315bb9944"}, "peaks": [[59.009701, 31.0], [59.012402, 447.0], [71.008698, 34.0], [71.012299, 412.0], [72.001404, 21.0], [72.9916, 29.0], [73.027901, 58.0], [75.007103, 19.0], [85.028, 35.0], [87.007401, 114.0], [89.022903, 999.0], [99.007401, 51.0], [101.022903, 365.0], [113.023102, 188.0], [115.418098, 20.0], [119.033401, 121.0], [123.007301, 144.0], [125.022301, 22.0], [129.018005, 29.0], [131.0336, 611.0], [138.030807, 380.0], [139.038696, 60.0], [143.033493, 42.0], [149.044296, 729.0], [153.054901, 23.0], [161.044495, 34.0], [179.034103, 22.0], [179.054901, 72.0], [182.021896, 37.0], [183.028595, 38.0], [191.055298, 502.0], [197.045105, 147.0], [207.340607, 23.0], [219.026703, 148.0], [235.993103, 32.0], [237.038406, 52.0], [239.056396, 29.0], [251.018097, 60.0], [251.077896, 47.0], [281.028015, 32.0], [298.866608, 21.0], [310.178802, 24.0], [325.094391, 27.0], [327.072815, 30.0], [341.089813, 41.0], [399.147308, 31.0], [419.54129, 29.0], [481.135315, 59.0], [503.118408, 339.0], [503.25351, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Amino-4-hydroxy-1-(4-methoxybenzyl)-2(1H)-pyrimidinone (delta mass: 164.0543 Da; putative annotation: N/A; putative formula: C3H8N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:15202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328474", "EXTRACTSCAN": "6935", "SCANS": "6935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0090000000-014d96e8e0b5ee5d0677"}, "peaks": [[202.062897, 11.0], [203.065399, 12.0], [215.034698, 100.0], [216.037903, 141.0], [217.040207, 44.0], [230.058304, 344.0], [231.0616, 528.0], [232.063904, 164.0], [233.066406, 17.0], [245.081894, 570.0], [246.085297, 999.0], [247.087601, 319.0], [248.090302, 39.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 98.0728 Da; putative annotation: N/A; putative formula: C6H10O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328475", "EXTRACTSCAN": "6936", "SCANS": "6936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1980000000-db1e75b6f244bb8ebb19"}, "peaks": [[53.594299, 10.0], [57.2439, 10.0], [57.575001, 10.0], [75.060699, 13.0], [77.6894, 11.0], [85.064301, 58.0], [85.069901, 12.0], [87.148598, 15.0], [102.291298, 13.0], [105.783897, 12.0], [115.075104, 12.0], [122.036201, 16.0], [123.0438, 157.0], [128.739304, 14.0], [137.022598, 21.0], [144.480499, 13.0], [146.987198, 16.0], [150.031006, 111.0], [151.038895, 663.0], [151.0513, 25.0], [158.630905, 12.0], [167.007401, 12.0], [182.986893, 12.0], [267.066315, 36.0], [267.123505, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl trans-caffeate (delta mass: 32.0257 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328476", "EXTRACTSCAN": "6937", "SCANS": "6937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0960000000-4b003d8e0fa4587dca78"}, "peaks": [[87.043701, 106.0], [121.028397, 17.0], [133.028397, 41.0], [134.035904, 45.0], [135.043793, 674.0], [136.015305, 38.0], [137.023193, 74.0], [139.038406, 22.0], [148.051895, 24.0], [151.038895, 12.0], [161.023193, 130.0], [163.0755, 25.0], [178.025803, 22.0], [179.033905, 185.0], [193.049698, 49.0], [207.065399, 999.0], [208.069, 12.0], [239.092194, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 76.0157 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_11:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328477", "EXTRACTSCAN": "6938", "SCANS": "6938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-75cc9d3fa4e01e3a661c"}, "peaks": [[134.060593, 53.0], [147.031799, 92.0], [150.091202, 14.0], [162.020096, 106.0], [162.055405, 999.0], [167.082108, 15.0], [194.082596, 24.0], [206.045395, 103.0], [225.675903, 17.0], [238.035904, 25.0], [238.072403, 158.0], [238.106094, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 321.2482 Da; putative annotation: N/A; putative formula: C20H35NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_4:scan:3433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328478", "EXTRACTSCAN": "6939", "SCANS": "6939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-5905400000-607311c3166d1c82f7d6"}, "peaks": [[52.547298, 10.0], [55.140598, 22.0], [55.247898, 17.0], [55.250599, 14.0], [57.033401, 19.0], [59.012798, 94.0], [71.012703, 71.0], [72.991798, 27.0], [75.007599, 109.0], [85.028397, 302.0], [87.0019, 10.0], [87.007301, 57.0], [89.023102, 35.0], [95.012703, 106.0], [99.007599, 171.0], [101.023697, 12.0], [103.002701, 75.0], [111.007301, 16.0], [111.927498, 10.0], [112.999901, 13.0], [113.0233, 999.0], [113.0308, 16.0], [113.041901, 13.0], [115.002296, 46.0], [117.018303, 84.0], [124.005898, 12.0], [129.018295, 62.0], [139.002106, 16.0], [157.013199, 36.0], [162.0224, 15.0], [175.023697, 367.0], [216.988998, 22.0], [259.206512, 37.0], [277.217712, 16.0], [284.998413, 12.0], [302.600311, 14.0], [303.196289, 242.0], [319.227997, 17.0], [320.18689, 12.0], [321.20639, 889.0], [321.295593, 11.0], [435.237396, 15.0], [446.087402, 10.0], [479.225586, 18.0], [495.253296, 17.0], [496.199585, 20.0], [496.2724, 782.0], [496.360199, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 43.0162 Da; putative annotation: N/A; putative formula: HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328479", "EXTRACTSCAN": "6940", "SCANS": "6940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-6900000000-82a60b087a78a1ff0ae7"}, "peaks": [[71.631798, 102.0], [72.007599, 132.0], [77.013, 256.0], [81.044601, 132.0], [82.028397, 250.0], [83.023804, 127.0], [83.344704, 106.0], [84.0075, 169.0], [91.028503, 192.0], [94.028099, 171.0], [95.023697, 603.0], [96.007698, 337.0], [98.023399, 268.0], [107.023697, 119.0], [108.044296, 197.0], [109.039398, 999.0], [110.023399, 499.0], [111.018898, 165.0], [113.033997, 125.0], [117.373703, 103.0], [123.018997, 167.0], [125.034599, 283.0], [126.018501, 167.0], [135.018402, 163.0], [137.034393, 381.0], [138.029495, 196.0], [153.0298, 393.0], [162.029495, 129.0], [180.041, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 706.3772 Da; putative annotation: N/A; putative formula: C32H54N10O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:13121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328480", "EXTRACTSCAN": "6941", "SCANS": "6941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zp3-9772000000-ebb96bea9a9329bbe2be"}, "peaks": [[51.852798, 77.0], [59.012901, 650.0], [61.393902, 71.0], [62.314301, 79.0], [62.6343, 72.0], [65.805603, 83.0], [67.210098, 82.0], [69.208298, 87.0], [71.0131, 650.0], [73.387199, 80.0], [75.495598, 81.0], [79.271103, 78.0], [86.586998, 84.0], [89.023903, 999.0], [96.4534, 90.0], [99.139198, 81.0], [101.024101, 713.0], [113.0243, 420.0], [119.034897, 109.0], [125.0242, 223.0], [127.728798, 98.0], [131.035004, 118.0], [143.0345, 88.0], [154.381302, 95.0], [161.0457, 230.0], [171.102905, 198.0], [179.056107, 254.0], [188.603806, 100.0], [209.409698, 86.0], [219.535004, 88.0], [235.082306, 137.0], [251.165604, 173.0], [253.093201, 331.0], [268.391205, 92.0], [275.201202, 173.0], [279.233093, 347.0], [291.195801, 98.0], [293.212097, 806.0], [293.989288, 100.0], [294.215393, 172.0], [309.207611, 236.0], [327.218109, 344.0], [330.4599, 121.0], [334.577209, 104.0], [341.169312, 100.0], [413.403992, 98.0], [451.144012, 114.0], [559.190186, 116.0], [611.004822, 104.0], [675.925598, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-1H-indole-2,3-dione (delta mass: 276.0999 Da; putative annotation: N/A; putative formula: C15H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328481", "EXTRACTSCAN": "6942", "SCANS": "6942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0900000000-8f850f0d656f7024a156"}, "peaks": [[136.007706, 999.0], [137.009903, 427.0], [163.018906, 753.0], [164.018097, 899.0], [276.088715, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 346.2151 Da; putative annotation: N/A; putative formula: C14H30N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC10:scan:482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328482", "EXTRACTSCAN": "6943", "SCANS": "6943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8900050000-a7177a1d5bba565121a5"}, "peaks": [[56.597401, 22.0], [58.310101, 19.0], [59.012299, 223.0], [59.014702, 23.0], [59.918598, 40.0], [64.696701, 18.0], [71.012199, 179.0], [72.9916, 276.0], [73.027901, 127.0], [75.007004, 26.0], [83.469803, 19.0], [85.027901, 210.0], [85.420998, 20.0], [87.007301, 94.0], [89.022903, 155.0], [91.273903, 26.0], [91.904701, 28.0], [91.911797, 21.0], [95.012398, 33.0], [99.664803, 26.0], [100.978798, 27.0], [101.023102, 149.0], [103.001999, 166.0], [113.023003, 464.0], [121.500504, 25.0], [131.033798, 56.0], [133.013107, 30.0], [157.013306, 47.0], [161.060196, 33.0], [162.067001, 45.0], [163.022995, 26.0], [175.023605, 53.0], [193.035004, 554.0], [275.236298, 23.0], [539.250183, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 344.2001 Da; putative annotation: N/A; putative formula: C22H24N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T4_neg_1:scan:1817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328483", "EXTRACTSCAN": "6944", "SCANS": "6944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9800020000-9fa83f3fee7b9e1089c7"}, "peaks": [[57.033501, 156.0], [59.012798, 402.0], [71.013, 423.0], [72.992302, 382.0], [73.028503, 209.0], [75.007698, 371.0], [78.917702, 89.0], [79.956398, 91.0], [80.964203, 91.0], [83.049202, 94.0], [85.028603, 424.0], [87.007698, 267.0], [87.044098, 85.0], [89.0233, 236.0], [95.049103, 81.0], [97.028297, 69.0], [97.064903, 106.0], [99.043999, 119.0], [101.023598, 115.0], [101.059898, 79.0], [103.002197, 118.0], [109.028603, 80.0], [109.0644, 109.0], [111.044403, 112.0], [113.023499, 627.0], [113.0597, 85.0], [115.038803, 84.0], [115.9198, 107.0], [116.927597, 253.0], [117.018303, 71.0], [123.0448, 121.0], [123.080803, 70.0], [125.059998, 91.0], [126.903999, 113.0], [127.039597, 95.0], [131.033798, 123.0], [137.060501, 74.0], [139.076004, 79.0], [149.096207, 70.0], [151.076096, 119.0], [175.024506, 71.0], [193.035202, 317.0], [199.042801, 386.0], [217.121902, 75.0], [220.389694, 207.0], [331.192688, 150.0], [449.259705, 101.0], [490.011597, 73.0], [537.236328, 999.0], [537.340088, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tiliroside (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:10185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328484", "EXTRACTSCAN": "6945", "SCANS": "6945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290020000-1a6228f7796b93409f36"}, "peaks": [[104.803703, 11.0], [145.029404, 28.0], [151.003006, 33.0], [173.537903, 189.0], [173.555893, 27.0], [229.050995, 21.0], [241.051193, 11.0], [257.045105, 36.0], [284.031586, 43.0], [285.039886, 999.0], [286.043213, 76.0], [307.081299, 17.0], [447.089691, 12.0], [593.129517, 326.0], [594.13562, 42.0], [639.326294, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 337.1318 Da; putative annotation: N/A; putative formula: C13H27N3OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "512.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_86NEG:scan:3856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328485", "EXTRACTSCAN": "6946", "SCANS": "6946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7809080000-94bd3c3c6e1aee29537c"}, "peaks": [[51.953701, 20.0], [60.2062, 19.0], [71.013901, 82.0], [71.294403, 21.0], [75.008797, 73.0], [76.586304, 19.0], [85.0299, 376.0], [87.008904, 62.0], [95.014297, 146.0], [99.0093, 133.0], [103.003998, 34.0], [113.025002, 736.0], [117.019699, 54.0], [129.019806, 53.0], [157.015106, 28.0], [175.026001, 131.0], [186.715805, 20.0], [202.424393, 22.0], [206.6064, 22.0], [210.255997, 22.0], [243.068207, 23.0], [260.105286, 21.0], [306.078796, 300.0], [310.639893, 22.0], [321.1026, 329.0], [336.126007, 378.0], [348.0065, 26.0], [382.02179, 29.0], [427.223907, 22.0], [512.159485, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2-[(Z)-oct-2-enyl]pentanedioic acid (delta mass: 385.1502 Da; putative annotation: N/A; putative formula: C14H28NO9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_GA12_01_3027:scan:335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328486", "EXTRACTSCAN": "6947", "SCANS": "6947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0970000000-8541214437e5cdcfe663"}, "peaks": [[87.009598, 10.0], [99.814003, 13.0], [103.932297, 10.0], [125.199799, 14.0], [127.113403, 20.0], [153.129303, 195.0], [155.145203, 62.0], [169.123306, 110.0], [171.140701, 125.0], [195.138306, 781.0], [196.147797, 54.0], [196.173706, 65.0], [208.996994, 15.0], [213.146103, 34.0], [257.138794, 999.0], [258.141205, 62.0], [258.170105, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:5431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328487", "EXTRACTSCAN": "6948", "SCANS": "6948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-7920000000-3182d54268199f6aab88"}, "peaks": [[54.548599, 36.0], [67.280602, 37.0], [75.007401, 331.0], [77.198097, 37.0], [78.421898, 36.0], [78.957497, 98.0], [83.5019, 48.0], [84.134903, 46.0], [85.028099, 46.0], [87.007103, 63.0], [88.046501, 43.0], [96.607002, 42.0], [96.958702, 112.0], [99.0075, 89.0], [103.726799, 48.0], [129.018097, 236.0], [177.039093, 73.0], [195.0504, 999.0], [224.024002, 45.0], [256.895294, 90.0], [274.881409, 157.0], [275.009094, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 448.1708 Da; putative annotation: N/A; putative formula: C27H28O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328488", "EXTRACTSCAN": "6949", "SCANS": "6949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-ba6bd756c1e41f9008bf"}, "peaks": [[79.956802, 26.0], [80.964996, 25.0], [212.002197, 999.0], [213.005295, 18.0], [213.9991, 20.0], [446.990601, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 440.1834 Da; putative annotation: N/A; putative formula: C20H33N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A5:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328489", "EXTRACTSCAN": "6950", "SCANS": "6950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053j-9600000000-886f5efd51abf77533d5"}, "peaks": [[59.0131, 608.0], [66.949898, 79.0], [71.013298, 384.0], [73.0289, 120.0], [78.976501, 68.0], [81.268997, 73.0], [85.029297, 96.0], [89.024101, 999.0], [99.008904, 314.0], [101.0243, 366.0], [113.024597, 112.0], [119.035004, 129.0], [122.826698, 75.0], [131.035202, 196.0], [133.051102, 311.0], [141.387604, 66.0], [149.046097, 263.0], [165.441406, 83.0], [178.861801, 77.0], [191.056793, 155.0], [193.297501, 68.0], [279.139404, 120.0], [306.222198, 77.0], [333.151306, 88.0], [357.289001, 75.0], [496.109802, 107.0], [586.288086, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:28_st2a_1h:scan:3337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328490", "EXTRACTSCAN": "6951", "SCANS": "6951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1900000000-9da3667c37872437d4ad"}, "peaks": [[51.162701, 13.0], [57.033501, 16.0], [59.012699, 26.0], [64.873497, 13.0], [71.012703, 41.0], [71.628098, 15.0], [74.989799, 54.0], [79.054497, 18.0], [80.463501, 14.0], [81.074203, 14.0], [83.023903, 14.0], [84.416901, 15.0], [85.028702, 14.0], [87.007797, 55.0], [91.032898, 13.0], [93.000298, 25.0], [93.033401, 48.0], [99.007599, 31.0], [101.304802, 14.0], [103.802002, 14.0], [106.041199, 79.0], [107.049301, 690.0], [110.983101, 18.0], [113.023201, 22.0], [121.028603, 37.0], [123.043999, 39.0], [126.902199, 18.0], [129.018402, 115.0], [134.036499, 24.0], [135.044098, 144.0], [149.008896, 37.0], [149.023193, 78.0], [151.039093, 999.0], [151.375198, 13.0], [154.973007, 20.0], [155.635193, 13.0], [159.028793, 28.0], [163.296707, 14.0], [164.046906, 36.0], [165.018204, 17.0], [168.8797, 14.0], [172.652405, 14.0], [177.018204, 17.0], [177.0401, 31.0], [179.033798, 90.0], [194.903305, 17.0], [208.037292, 33.0], [218.096497, 14.0], [220.559906, 17.0], [223.027603, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 375.1226 Da; putative annotation: N/A; putative formula: C14H17N9O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "584.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328491", "EXTRACTSCAN": "6952", "SCANS": "6952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-7964000000-5b6e9354368f3f0a889a"}, "peaks": [[57.033501, 115.0], [60.2952, 56.0], [67.832703, 57.0], [71.052696, 57.0], [79.675797, 47.0], [85.028397, 792.0], [100.094002, 55.0], [103.265099, 53.0], [114.664703, 50.0], [118.332298, 60.0], [129.018295, 166.0], [133.428802, 59.0], [140.733704, 54.0], [147.029099, 171.0], [167.508896, 60.0], [191.018799, 688.0], [209.029694, 999.0], [224.826294, 63.0], [303.505707, 286.0], [305.029388, 62.0], [348.134796, 149.0], [374.114685, 72.0], [392.124603, 87.0], [423.010315, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6,6-Dimethylbicyclo[3.1.1]heptan-2-yl)methyl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 45.9515 Da; putative annotation: N/A; putative formula: H-2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328492", "EXTRACTSCAN": "6953", "SCANS": "6953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ta-4606900000-ad51c4516cd9ec232678"}, "peaks": [[50.019699, 11.0], [59.012798, 67.0], [59.484402, 12.0], [63.667599, 12.0], [71.012802, 174.0], [73.028397, 61.0], [77.620598, 13.0], [79.6716, 12.0], [80.8722, 14.0], [81.290398, 13.0], [83.012901, 18.0], [85.028397, 65.0], [86.991699, 14.0], [87.895401, 12.0], [89.0233, 100.0], [96.959, 30.0], [97.028297, 16.0], [99.007797, 33.0], [101.0233, 215.0], [109.698402, 12.0], [113.0233, 140.0], [131.033997, 26.0], [131.689499, 16.0], [143.033905, 26.0], [143.098801, 15.0], [149.044601, 46.0], [149.630905, 15.0], [159.029007, 59.0], [161.044495, 386.0], [162.452805, 13.0], [209.704407, 14.0], [213.906006, 17.0], [216.749893, 42.0], [231.792999, 14.0], [256.997406, 24.0], [289.108612, 15.0], [291.034088, 13.0], [303.51059, 29.0], [315.180695, 999.0], [392.821991, 15.0], [447.222687, 946.0], [474.243011, 13.0], [493.1745, 398.0], [493.221405, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 222.0062 Da; putative annotation: N/A; putative formula: C4H6N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328493", "EXTRACTSCAN": "6954", "SCANS": "6954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-6954000000-afc57ff8ba71ea45fa6c"}, "peaks": [[57.0336, 97.0], [64.292397, 77.0], [70.453598, 82.0], [75.098801, 75.0], [85.028503, 999.0], [91.555801, 79.0], [95.1483, 92.0], [105.035004, 83.0], [113.650497, 77.0], [117.514198, 79.0], [122.601997, 99.0], [129.018204, 162.0], [147.029099, 242.0], [186.282898, 92.0], [190.9935, 107.0], [191.019196, 838.0], [191.055405, 166.0], [213.001602, 491.0], [216.7845, 184.0], [231.011795, 219.0], [234.983307, 129.0], [251.040405, 180.0], [303.500793, 153.0], [375.069885, 415.0], [377.048889, 227.0], [383.494202, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 192.0783 Da; putative annotation: N/A; putative formula: C11H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328494", "EXTRACTSCAN": "6955", "SCANS": "6955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3901000000-b4ff6d3edbbac61dd18f"}, "peaks": [[57.034199, 22.0], [59.013599, 110.0], [68.833504, 10.0], [71.013702, 67.0], [72.992798, 17.0], [73.029198, 12.0], [75.008698, 110.0], [85.024498, 16.0], [85.029404, 275.0], [87.0084, 43.0], [89.0242, 38.0], [95.013702, 115.0], [99.008698, 100.0], [103.003502, 88.0], [111.008698, 10.0], [113.024399, 999.0], [113.030899, 11.0], [113.032898, 12.0], [115.003403, 33.0], [117.018997, 78.0], [129.019394, 63.0], [134.037003, 31.0], [157.014099, 34.0], [173.045105, 78.0], [175.024704, 203.0], [179.393097, 10.0], [191.035004, 271.0], [191.056305, 12.0], [191.071304, 428.0], [193.0327, 17.0], [193.0504, 308.0], [205.581894, 11.0], [367.103394, 356.0], [367.150696, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 173.1496 Da; putative annotation: N/A; putative formula: C4H15N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:7289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328495", "EXTRACTSCAN": "6956", "SCANS": "6956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4900000000-fc310529c5a35281399f"}, "peaks": [[54.4258, 51.0], [54.7519, 55.0], [58.1269, 62.0], [59.013599, 112.0], [67.574402, 67.0], [68.074699, 53.0], [71.013702, 104.0], [85.029602, 417.0], [86.0326, 226.0], [87.008797, 59.0], [92.064499, 113.0], [95.013802, 75.0], [99.008598, 104.0], [113.0243, 999.0], [114.027603, 375.0], [129.018997, 125.0], [159.780396, 85.0], [171.139206, 446.0], [172.142303, 512.0], [175.024902, 119.0], [193.036499, 95.0], [225.991302, 66.0], [311.471497, 73.0], [347.933594, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 328.0717 Da; putative annotation: N/A; putative formula: C15H21O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328496", "EXTRACTSCAN": "6957", "SCANS": "6957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0709000000-526c9652abf13ac82fdb"}, "peaks": [[126.091103, 20.0], [130.085999, 60.0], [147.080093, 13.0], [149.095901, 680.0], [155.106598, 12.0], [171.101501, 31.0], [177.091202, 21.0], [209.117706, 21.0], [262.181213, 83.0], [306.171112, 999.0], [327.217987, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Theophyline (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_508:scan:4829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328497", "EXTRACTSCAN": "6958", "SCANS": "6958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-ada03add8615a334106e"}, "peaks": [[53.985199, 67.0], [61.9879, 737.0], [65.693001, 69.0], [65.998001, 162.0], [70.454399, 65.0], [79.017303, 179.0], [85.705803, 74.0], [90.3125, 76.0], [93.099701, 81.0], [94.041, 252.0], [122.036102, 722.0], [135.007401, 167.0], [135.031204, 172.0], [164.021805, 113.0], [164.034103, 999.0], [179.057404, 278.0], [212.112198, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 213.0514 Da; putative annotation: N/A; putative formula: C4H12N3O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_41NEG:scan:4866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328498", "EXTRACTSCAN": "6959", "SCANS": "6959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4590000000-8259d74b7b05de50cd3b"}, "peaks": [[70.427498, 13.0], [71.014, 34.0], [72.993301, 11.0], [75.009102, 32.0], [78.718002, 11.0], [85.027397, 17.0], [85.029999, 242.0], [86.033401, 58.0], [87.009201, 28.0], [89.051804, 11.0], [95.014503, 122.0], [96.0177, 22.0], [99.009201, 79.0], [100.012398, 13.0], [103.004204, 26.0], [110.9562, 14.0], [113.0252, 496.0], [114.028603, 152.0], [115.004204, 22.0], [117.019997, 31.0], [129.020004, 20.0], [147.630493, 13.0], [150.864197, 11.0], [163.705704, 11.0], [175.026093, 76.0], [176.029297, 52.0], [211.041702, 482.0], [212.045105, 999.0], [237.777695, 13.0], [274.51181, 13.0], [351.433411, 13.0], [388.079407, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 82.001 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:6852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328499", "EXTRACTSCAN": "6960", "SCANS": "6960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-83b873a0fc87961d96e3"}, "peaks": [[59.012402, 37.0], [72.991501, 19.0], [74.023201, 91.0], [85.027802, 15.0], [110.939102, 21.0], [113.022797, 27.0], [116.048698, 23.0], [124.005699, 13.0], [142.064407, 16.0], [158.059296, 132.0], [180.040802, 20.0], [183.911194, 13.0], [186.053894, 55.0], [204.064606, 999.0], [205.068207, 41.0], [207.911102, 34.0], [225.922394, 33.0], [226.046799, 265.0], [243.933304, 16.0], [267.933014, 14.0], [285.940887, 12.0], [286.067108, 38.0], [286.163696, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 178.0347 Da; putative annotation: N/A; putative formula: C4H10N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328500", "EXTRACTSCAN": "6961", "SCANS": "6961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-31c8a29eb092ed31e13c"}, "peaks": [[105.032997, 17.0], [133.028305, 231.0], [134.036102, 18.0], [135.044098, 68.0], [137.023193, 18.0], [161.023193, 16.0], [177.0186, 88.0], [178.026093, 33.0], [179.034302, 94.0], [196.068802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of AC1O5GMZ CollisionEnergy:102040 (delta mass: 79.9563 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:1616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328501", "EXTRACTSCAN": "6962", "SCANS": "6962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0009000000-905f348fdad53e95acfa"}, "peaks": [[149.059692, 20.0], [161.059906, 16.0], [175.038803, 37.0], [187.039505, 11.0], [273.149292, 55.0], [283.061798, 15.0], [299.128693, 24.0], [317.139099, 999.0], [397.095795, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 418.1252 Da; putative annotation: N/A; putative formula: C25H24O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098397_n:scan:1273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328502", "EXTRACTSCAN": "6963", "SCANS": "6963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adu-5940000000-d59fd171b1fc6b32133b"}, "peaks": [[55.358101, 108.0], [59.012402, 784.0], [70.278702, 98.0], [71.012299, 556.0], [75.694099, 109.0], [87.494499, 109.0], [89.022903, 999.0], [93.803596, 138.0], [99.007301, 192.0], [99.043701, 156.0], [101.022697, 237.0], [107.164299, 125.0], [112.693703, 127.0], [113.0233, 208.0], [121.028099, 194.0], [121.500702, 126.0], [125.023102, 532.0], [125.095901, 190.0], [125.237297, 124.0], [131.033905, 253.0], [131.727295, 133.0], [136.015305, 195.0], [149.044098, 169.0], [150.030899, 173.0], [151.039093, 180.0], [157.085907, 734.0], [165.054901, 472.0], [171.102203, 254.0], [174.955902, 143.0], [195.064606, 245.0], [199.742905, 126.0], [201.112701, 234.0], [213.057602, 144.0], [227.071396, 442.0], [233.064896, 603.0], [237.855392, 143.0], [264.848694, 140.0], [293.087097, 833.0], [396.220612, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 584.0999 Da; putative annotation: N/A; putative formula: C39H21O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12c:scan:5269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328503", "EXTRACTSCAN": "6964", "SCANS": "6964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbl-8972400000-37c0b3f255ed82c9c062"}, "peaks": [[57.033001, 32.0], [59.012199, 59.0], [66.398102, 28.0], [70.224602, 21.0], [70.475601, 25.0], [71.012299, 69.0], [71.872803, 23.0], [82.560097, 23.0], [84.019798, 29.0], [85.027901, 704.0], [87.007301, 44.0], [89.022697, 66.0], [91.329002, 23.0], [92.187401, 51.0], [92.192902, 57.0], [96.958603, 107.0], [99.818001, 28.0], [101.022797, 72.0], [103.687302, 23.0], [110.174797, 25.0], [113.023102, 39.0], [121.028297, 45.0], [122.035698, 38.0], [129.0177, 78.0], [133.012405, 27.0], [137.0233, 82.0], [139.038895, 52.0], [147.028198, 137.0], [148.874802, 27.0], [149.022797, 84.0], [154.025894, 30.0], [178.026199, 45.0], [179.033401, 42.0], [189.054199, 45.0], [191.018906, 554.0], [194.0215, 36.0], [209.0103, 61.0], [209.029602, 999.0], [241.001099, 157.0], [259.01239, 35.0], [323.134186, 241.0], [341.089813, 45.0], [370.054688, 47.0], [390.728485, 34.0], [403.092194, 720.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 704.2321 Da; putative annotation: N/A; putative formula: C48H36N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328504", "EXTRACTSCAN": "6965", "SCANS": "6965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1960100000-57632f4b565ae8032821"}, "peaks": [[61.9869, 61.0], [81.033096, 63.0], [83.012398, 28.0], [92.176804, 12.0], [93.033203, 56.0], [112.984299, 13.0], [119.049004, 75.0], [123.0439, 260.0], [124.047501, 14.0], [125.023201, 140.0], [129.974701, 12.0], [135.044006, 10.0], [149.0233, 22.0], [151.003006, 24.0], [167.033997, 795.0], [168.037292, 48.0], [174.954895, 22.0], [179.034103, 98.0], [189.054901, 17.0], [191.034393, 12.0], [191.945496, 43.0], [229.086197, 11.0], [273.076996, 999.0], [274.080292, 127.0], [435.129608, 168.0], [436.133392, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 270.0866 Da; putative annotation: N/A; putative formula: C12H10N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:10934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328505", "EXTRACTSCAN": "6966", "SCANS": "6966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-3789010000-b7940b3be34f7450e049"}, "peaks": [[57.033901, 14.0], [59.013199, 45.0], [71.013199, 33.0], [83.049797, 322.0], [84.053101, 16.0], [85.029099, 17.0], [89.024002, 25.0], [91.913696, 26.0], [95.049797, 14.0], [101.0606, 84.0], [109.029404, 121.0], [112.985703, 10.0], [113.024597, 18.0], [115.076302, 61.0], [121.025002, 15.0], [121.029503, 421.0], [122.032799, 22.0], [143.071396, 34.0], [147.045105, 113.0], [161.060806, 15.0], [179.071198, 90.0], [180.074905, 18.0], [205.086899, 999.0], [206.090195, 113.0], [217.087204, 22.0], [285.039093, 11.0], [286.043213, 14.0], [325.1073, 11.0], [327.123688, 939.0], [328.126892, 212.0], [329.129608, 12.0], [459.166199, 36.0], [561.234619, 126.0], [562.237183, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 342.2045 Da; putative annotation: N/A; putative formula: C18H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:10824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328506", "EXTRACTSCAN": "6967", "SCANS": "6967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6679000000-d3107464572d70bdb946"}, "peaks": [[56.221901, 69.0], [65.055801, 69.0], [79.473, 58.0], [83.049599, 394.0], [83.996902, 68.0], [85.813004, 69.0], [91.912399, 96.0], [91.914703, 118.0], [98.372902, 70.0], [99.553802, 76.0], [121.029198, 424.0], [130.586502, 69.0], [136.754501, 65.0], [158.750107, 74.0], [169.014206, 108.0], [172.394897, 78.0], [189.092499, 187.0], [201.113403, 261.0], [205.086807, 682.0], [256.791412, 88.0], [262.346588, 71.0], [276.40799, 78.0], [311.128998, 999.0], [312.13269, 139.0], [325.269897, 89.0], [341.140686, 96.0], [348.249512, 76.0], [355.120209, 75.0], [501.390106, 77.0], [598.210327, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 482.2875 Da; putative annotation: N/A; putative formula: C26H42O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:12041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328507", "EXTRACTSCAN": "6968", "SCANS": "6968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m53-9620000000-0a5372fcf698a9587d3e"}, "peaks": [[53.543999, 62.0], [54.162102, 55.0], [54.2388, 54.0], [54.986198, 69.0], [58.641998, 57.0], [59.013199, 699.0], [61.796299, 66.0], [65.7575, 65.0], [68.561798, 66.0], [71.013298, 813.0], [72.424797, 62.0], [73.028999, 189.0], [75.7239, 60.0], [83.013397, 140.0], [85.029099, 245.0], [87.008499, 134.0], [89.024101, 999.0], [95.013603, 72.0], [99.008598, 82.0], [101.0243, 645.0], [112.985703, 297.0], [113.0243, 556.0], [116.7929, 66.0], [118.238701, 86.0], [119.035004, 232.0], [131.034897, 152.0], [131.8078, 67.0], [143.034698, 106.0], [145.309097, 71.0], [149.045502, 124.0], [157.555893, 69.0], [165.128494, 151.0], [179.055893, 204.0], [184.166504, 76.0], [191.055893, 117.0], [205.087799, 70.0], [209.756805, 80.0], [291.158295, 70.0], [291.196411, 794.0], [292.199585, 178.0], [305.549286, 88.0], [341.108307, 116.0], [344.720795, 70.0], [483.296997, 170.0], [484.298492, 136.0], [582.404175, 89.0], [590.066406, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 326.0995 Da; putative annotation: N/A; putative formula: C11H26N2OP4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:10414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328508", "EXTRACTSCAN": "6969", "SCANS": "6969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-6935000000-2e5ae945f98b82cf06d6"}, "peaks": [[51.721199, 104.0], [51.831699, 126.0], [54.703701, 134.0], [64.574097, 118.0], [71.925201, 134.0], [72.991798, 134.0], [75.151802, 125.0], [83.049698, 242.0], [88.270401, 140.0], [88.9515, 168.0], [90.618599, 127.0], [94.821503, 131.0], [99.827904, 156.0], [113.319397, 155.0], [115.345398, 154.0], [121.029404, 191.0], [136.180298, 164.0], [165.055695, 539.0], [169.014206, 544.0], [175.039093, 210.0], [195.066101, 643.0], [201.878601, 149.0], [203.071503, 174.0], [205.087097, 596.0], [260.424591, 145.0], [300.999207, 193.0], [302.004395, 198.0], [327.123108, 999.0], [355.23819, 173.0], [365.568909, 157.0], [457.009888, 158.0], [551.924622, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 424.1928 Da; putative annotation: N/A; putative formula: C23H36OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_RA12_01_8262:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328509", "EXTRACTSCAN": "6970", "SCANS": "6970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0620900000-29930ab17238c3c0e6ef"}, "peaks": [[89.027199, 77.0], [99.006897, 12.0], [101.025803, 65.0], [113.023804, 29.0], [119.036903, 35.0], [125.031197, 22.0], [131.033493, 33.0], [143.035599, 19.0], [149.044601, 333.0], [161.049103, 44.0], [179.054504, 48.0], [191.058395, 145.0], [191.130905, 15.0], [221.066605, 94.0], [248.689697, 25.0], [251.076202, 108.0], [275.079102, 34.0], [293.088715, 15.0], [422.161285, 24.0], [423.188385, 999.0], [423.343811, 10.0], [424.189697, 126.0], [425.184814, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 356.147 Da; putative annotation: N/A; putative formula: C17H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E4:scan:720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328510", "EXTRACTSCAN": "6971", "SCANS": "6971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9810000000-990048d32bf413909170"}, "peaks": [[53.280102, 49.0], [59.013302, 521.0], [59.237202, 45.0], [71.013397, 455.0], [71.873001, 56.0], [81.500702, 53.0], [82.637703, 55.0], [85.029198, 88.0], [89.0242, 999.0], [101.024399, 184.0], [101.632896, 62.0], [111.2929, 61.0], [113.025002, 104.0], [118.924301, 533.0], [125.024597, 383.0], [131.035095, 256.0], [149.045807, 271.0], [165.092804, 153.0], [180.686905, 74.0], [189.240601, 57.0], [211.098099, 67.0], [293.088104, 268.0], [392.246185, 60.0], [407.373688, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyisovanillic acid (delta mass: 162.0529 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_15LM_BESC-234-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run107:scan:1212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328511", "EXTRACTSCAN": "6972", "SCANS": "6972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0012-0924000000-e571496919e66a9f8d5f"}, "peaks": [[71.013702, 13.0], [93.034599, 45.0], [101.024399, 13.0], [113.024498, 11.0], [123.008904, 22.0], [124.016602, 75.0], [125.024399, 11.0], [137.024506, 789.0], [137.030304, 12.0], [137.033997, 14.0], [137.060898, 169.0], [138.032303, 27.0], [138.056107, 27.0], [139.0401, 69.0], [139.059402, 20.0], [147.921906, 12.0], [161.045593, 80.0], [165.019302, 18.0], [165.055801, 12.0], [166.998505, 21.0], [168.0065, 209.0], [183.029907, 999.0], [202.078796, 140.0], [202.095901, 25.0], [202.100601, 17.0], [280.983185, 19.0], [299.077301, 424.0], [299.113586, 106.0], [301.112305, 47.0], [330.059509, 13.0], [345.082794, 487.0], [345.119202, 674.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 225.0397 Da; putative annotation: N/A; putative formula: C9H3N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_41_05:scan:2778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328512", "EXTRACTSCAN": "6973", "SCANS": "6973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-4900000000-eadb8c6c892cc3025adc"}, "peaks": [[52.844101, 31.0], [53.338501, 27.0], [59.012001, 464.0], [67.483803, 237.0], [70.616997, 26.0], [71.0121, 387.0], [71.584396, 24.0], [87.007202, 44.0], [87.2547, 27.0], [89.022903, 925.0], [97.028099, 31.0], [100.039001, 645.0], [101.023003, 435.0], [101.137001, 28.0], [113.023201, 391.0], [113.613602, 32.0], [113.617897, 29.0], [115.038902, 51.0], [119.033699, 249.0], [128.034195, 999.0], [131.033905, 49.0], [142.049896, 216.0], [143.033997, 176.0], [149.044296, 41.0], [158.9935, 29.0], [161.044907, 243.0], [170.045197, 163.0], [179.055496, 680.0], [184.276093, 31.0], [188.055801, 151.0], [202.332901, 28.0], [221.066696, 155.0], [275.281891, 30.0], [306.502808, 34.0], [349.454102, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 87.0683 Da; putative annotation: N/A; putative formula: C4H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328513", "EXTRACTSCAN": "6974", "SCANS": "6974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9600000000-cd2bde5e080327228cbf"}, "peaks": [[51.830101, 19.0], [55.018002, 30.0], [58.005001, 25.0], [59.012901, 999.0], [71.0131, 216.0], [71.831703, 21.0], [72.9925, 51.0], [73.0289, 44.0], [75.193199, 22.0], [82.952904, 23.0], [83.013298, 27.0], [83.339996, 23.0], [89.023804, 183.0], [97.407997, 21.0], [101.024399, 165.0], [106.0159, 21.0], [108.045197, 50.0], [113.224998, 24.0], [114.056099, 62.0], [119.0354, 56.0], [126.056, 41.0], [132.066299, 40.0], [140.516205, 25.0], [142.044601, 23.0], [158.080902, 29.0], [176.092499, 684.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 113.9942 Da; putative annotation: N/A; putative formula: C4H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328514", "EXTRACTSCAN": "6975", "SCANS": "6975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3915100000-ff86eebc293b696398ea"}, "peaks": [[62.640301, 44.0], [63.5201, 35.0], [67.368401, 41.0], [68.9944, 240.0], [79.956299, 43.0], [96.958801, 113.0], [109.028503, 98.0], [112.984398, 999.0], [121.028, 54.0], [137.470596, 47.0], [151.581894, 45.0], [179.035904, 45.0], [193.654602, 50.0], [207.102402, 162.0], [227.306198, 56.0], [313.902191, 45.0], [315.964294, 42.0], [327.125885, 52.0], [329.139801, 587.0], [391.812988, 48.0], [443.212097, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 708.2275 Da; putative annotation: N/A; putative formula: C34H44O12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328515", "EXTRACTSCAN": "6976", "SCANS": "6976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9812000000-c166e6d834a92f5eb056"}, "peaks": [[50.581299, 21.0], [51.087399, 18.0], [52.646599, 19.0], [52.760899, 17.0], [52.810699, 16.0], [55.0177, 19.0], [59.012501, 945.0], [60.034199, 16.0], [71.012497, 794.0], [73.028297, 105.0], [83.012703, 37.0], [85.028297, 142.0], [87.007301, 70.0], [89.023201, 999.0], [95.012703, 54.0], [97.028397, 60.0], [99.007301, 46.0], [101.023201, 819.0], [111.007301, 25.0], [113.015404, 27.0], [113.0233, 477.0], [119.033897, 458.0], [121.028801, 23.0], [125.0233, 334.0], [131.033997, 225.0], [133.694901, 24.0], [139.039505, 25.0], [143.034302, 136.0], [149.044495, 23.0], [159.028702, 35.0], [161.044693, 296.0], [179.055298, 185.0], [203.056503, 32.0], [221.066803, 288.0], [245.067001, 40.0], [263.080292, 43.0], [265.863892, 21.0], [305.306091, 26.0], [323.098785, 106.0], [340.095886, 213.0], [355.119293, 451.0], [408.469604, 27.0], [604.907227, 27.0], [605.023071, 25.0], [607.807983, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 1095.3191 Da; putative annotation: N/A; putative formula: C46H65N9O10S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1436.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328516", "EXTRACTSCAN": "6977", "SCANS": "6977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hti-7902200000-a1be0893f818ad9ac2a5"}, "peaks": [[56.3843, 315.0], [59.012501, 484.0], [71.012497, 505.0], [81.327301, 363.0], [89.023102, 999.0], [93.3106, 350.0], [101.023102, 771.0], [117.329697, 364.0], [119.033501, 851.0], [125.023697, 486.0], [148.800003, 467.0], [152.210999, 371.0], [323.100891, 592.0], [394.924011, 513.0], [436.002686, 430.0], [460.457397, 469.0], [731.231384, 422.0], [1114.884033, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 579.4874 Da; putative annotation: N/A; putative formula: C36H61N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "758.544000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:8746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328517", "EXTRACTSCAN": "6978", "SCANS": "6978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-097i-9210020200-873a8947f36fa831ba58"}, "peaks": [[55.678299, 108.0], [59.0126, 998.0], [67.012901, 98.0], [69.387199, 391.0], [69.391502, 294.0], [71.012604, 509.0], [84.218201, 108.0], [89.0233, 433.0], [96.777397, 234.0], [101.023102, 170.0], [119.033501, 188.0], [170.866699, 115.0], [179.054596, 201.0], [182.088898, 96.0], [207.953201, 102.0], [225.222107, 116.0], [239.226501, 109.0], [243.8862, 106.0], [281.709412, 106.0], [293.097809, 104.0], [383.654785, 113.0], [427.494904, 125.0], [532.474976, 590.0], [550.485779, 236.0], [712.538025, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 242.1515 Da; putative annotation: N/A; putative formula: C13H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_A5:scan:1140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328518", "EXTRACTSCAN": "6979", "SCANS": "6979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-3924000000-633a6cfa1f1a1296143a"}, "peaks": [[51.964401, 11.0], [58.029499, 79.0], [61.153801, 12.0], [71.014297, 12.0], [71.967201, 11.0], [74.024696, 219.0], [75.523598, 11.0], [78.959, 54.0], [79.957397, 29.0], [82.0299, 26.0], [86.024803, 84.0], [86.990799, 12.0], [87.056396, 27.0], [97.040604, 13.0], [99.056503, 181.0], [99.170403, 12.0], [101.071999, 21.0], [102.056, 22.0], [108.911903, 12.0], [116.017502, 18.0], [124.007202, 96.0], [127.051598, 19.0], [128.0354, 528.0], [135.056702, 48.0], [141.0672, 23.0], [143.046295, 594.0], [145.061798, 14.0], [146.045395, 54.0], [153.067001, 49.0], [160.007294, 159.0], [166.098297, 17.0], [167.046295, 24.0], [167.081696, 15.0], [177.0336, 89.0], [179.046005, 124.0], [185.057495, 19.0], [192.076202, 14.0], [210.088196, 110.0], [254.0784, 135.0], [272.088715, 255.0], [288.068115, 90.0], [306.076691, 999.0], [316.676788, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cys-Gly (delta mass: 310.2142 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B10:scan:1218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328519", "EXTRACTSCAN": "6980", "SCANS": "6980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-76f76c18da37c059b1f8"}, "peaks": [[58.029598, 104.0], [68.995697, 60.0], [71.013802, 18.0], [74.024696, 222.0], [87.056297, 12.0], [97.040703, 13.0], [99.056396, 131.0], [100.004204, 10.0], [111.056198, 12.0], [112.985603, 69.0], [123.056396, 12.0], [123.081497, 11.0], [131.046204, 32.0], [143.046204, 456.0], [177.033997, 999.0], [281.150909, 11.0], [299.161499, 10.0], [453.261108, 13.0], [487.247986, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 351.0229 Da; putative annotation: N/A; putative formula: C6H15N3O10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "678.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Final:scan:10793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328520", "EXTRACTSCAN": "6981", "SCANS": "6981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2945000000-5b3bd6cdcfc394336457"}, "peaks": [[53.5709, 87.0], [59.013199, 122.0], [62.279598, 91.0], [73.660103, 90.0], [75.359703, 103.0], [77.2537, 92.0], [83.049797, 159.0], [83.945396, 94.0], [98.126404, 104.0], [107.758202, 94.0], [109.029503, 107.0], [111.439102, 119.0], [112.985397, 169.0], [115.920502, 204.0], [121.029404, 299.0], [130.944, 135.0], [144.009796, 109.0], [147.045303, 115.0], [163.003494, 647.0], [163.267502, 105.0], [169.014206, 175.0], [178.135101, 121.0], [179.071396, 128.0], [181.991699, 96.0], [187.097794, 470.0], [188.101105, 118.0], [205.086502, 591.0], [206.0905, 155.0], [206.993698, 112.0], [207.029495, 135.0], [209.009003, 130.0], [233.009399, 123.0], [256.0979, 163.0], [269.558685, 112.0], [300.027191, 131.0], [327.123901, 999.0], [328.127197, 292.0], [339.029205, 106.0], [350.66629, 119.0], [379.839813, 126.0], [384.986115, 171.0], [464.743591, 128.0], [496.328003, 105.0], [635.364624, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 400.0956 Da; putative annotation: N/A; putative formula: C25H20OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328521", "EXTRACTSCAN": "6982", "SCANS": "6982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2379000000-788c015e512a52fff2f1"}, "peaks": [[51.550201, 62.0], [56.824299, 63.0], [59.0131, 75.0], [66.481003, 67.0], [83.049698, 276.0], [89.500504, 68.0], [100.553398, 68.0], [101.060303, 70.0], [115.076103, 92.0], [115.635597, 72.0], [121.029404, 287.0], [124.4636, 65.0], [149.908707, 68.0], [169.014297, 90.0], [180.421799, 67.0], [189.092102, 105.0], [205.086807, 589.0], [218.993301, 77.0], [221.082001, 83.0], [225.042892, 76.0], [227.069595, 108.0], [232.001205, 234.0], [242.707901, 69.0], [243.028397, 66.0], [247.449097, 90.0], [251.019806, 210.0], [263.019714, 324.0], [263.835999, 72.0], [273.616302, 70.0], [300.027191, 79.0], [311.129089, 999.0], [312.132294, 228.0], [313.036194, 97.0], [327.123596, 247.0], [333.110413, 623.0], [334.114014, 144.0], [337.206085, 75.0], [347.251495, 71.0], [347.496185, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 558.3035 Da; putative annotation: N/A; putative formula: C41H38N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:12072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328522", "EXTRACTSCAN": "6983", "SCANS": "6983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-9710010000-5518097d8d32af84fbc3"}, "peaks": [[54.377899, 106.0], [56.4478, 89.0], [58.230598, 105.0], [59.013, 542.0], [62.918301, 112.0], [70.165802, 113.0], [71.0131, 807.0], [73.028702, 182.0], [75.065598, 125.0], [78.457497, 101.0], [85.029099, 287.0], [87.008301, 155.0], [87.149902, 118.0], [89.023903, 854.0], [101.0242, 504.0], [106.199898, 114.0], [110.899597, 121.0], [113.0242, 287.0], [124.016197, 112.0], [125.0242, 231.0], [131.034805, 999.0], [149.045303, 501.0], [191.055893, 322.0], [275.202209, 468.0], [293.212311, 148.0], [298.627502, 136.0], [414.737915, 124.0], [452.851715, 132.0], [532.917725, 119.0], [536.092712, 135.0], [569.295715, 406.0], [649.457275, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 229.1061 Da; putative annotation: N/A; putative formula: C9H15N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_81:scan:1859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328523", "EXTRACTSCAN": "6984", "SCANS": "6984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0901000000-73bda5240a920d917957"}, "peaks": [[164.096298, 500.0], [166.088699, 999.0], [168.039597, 236.0], [183.114594, 351.0], [351.145386, 261.0], [352.152405, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 507.2674 Da; putative annotation: N/A; putative formula: C36H33N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328524", "EXTRACTSCAN": "6985", "SCANS": "6985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmu-9400102000-2cbcce2ef3fdecad14ed"}, "peaks": [[59.012901, 912.0], [71.0131, 754.0], [71.4067, 184.0], [72.773804, 166.0], [73.441704, 169.0], [80.901199, 153.0], [85.028702, 265.0], [89.024101, 600.0], [91.604202, 225.0], [101.024002, 627.0], [108.917702, 188.0], [113.0242, 244.0], [119.035202, 227.0], [136.189697, 182.0], [179.057297, 231.0], [379.066193, 223.0], [423.849487, 251.0], [481.265594, 267.0], [643.318726, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 662.2888 Da; putative annotation: N/A; putative formula: C42H46O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328525", "EXTRACTSCAN": "6986", "SCANS": "6986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9600000040-adbf12f7ef42c98c5a97"}, "peaks": [[50.382401, 109.0], [59.0131, 672.0], [59.499699, 135.0], [71.013199, 580.0], [89.024101, 434.0], [90.180298, 139.0], [91.891197, 168.0], [93.723099, 133.0], [98.306503, 148.0], [101.024399, 258.0], [105.452003, 152.0], [113.024696, 410.0], [119.035103, 182.0], [143.035599, 192.0], [145.434906, 160.0], [162.499298, 151.0], [174.537903, 175.0], [179.055801, 237.0], [221.0672, 259.0], [326.528412, 170.0], [509.066711, 187.0], [684.677612, 165.0], [805.374023, 999.0], [841.339111, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 709.6235 Da; putative annotation: N/A; putative formula: C44H79N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098467_n:scan:2846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328526", "EXTRACTSCAN": "6987", "SCANS": "6987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-8901100000-25ebd0b6f9ce117abe98"}, "peaks": [[59.012402, 999.0], [63.143299, 133.0], [71.012299, 460.0], [85.5224, 146.0], [89.022697, 729.0], [98.360901, 145.0], [101.022903, 531.0], [106.389, 164.0], [113.023201, 292.0], [118.762901, 191.0], [119.033401, 501.0], [139.410995, 139.0], [139.874207, 155.0], [140.9953, 129.0], [143.168396, 156.0], [179.055603, 218.0], [186.227707, 144.0], [193.765106, 159.0], [303.315796, 172.0], [311.297211, 238.0], [438.395996, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 329.3216 Da; putative annotation: N/A; putative formula: C22H39N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "654.514000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092330:H3-3:scan:3715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328527", "EXTRACTSCAN": "6988", "SCANS": "6988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-197ccdd810491fd16d63"}, "peaks": [[183.011398, 265.0], [184.018707, 54.0], [216.009003, 26.0], [325.184204, 999.0], [326.187408, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-Usnic acid CollisionEnergy:102040 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99LM_GW-9591-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run51:scan:3408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328528", "EXTRACTSCAN": "6989", "SCANS": "6989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029100000-845f11a5ddc9dad5cadb"}, "peaks": [[83.013802, 27.0], [173.498993, 20.0], [202.078796, 70.0], [202.095901, 16.0], [231.066406, 40.0], [259.061188, 139.0], [299.092407, 28.0], [301.071686, 14.0], [328.058899, 228.0], [343.082306, 999.0], [343.285492, 45.0], [365.064301, 21.0], [411.069885, 87.0], [411.27301, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(18:1_16:0) - [2-(hexadecanoyloxy)-3-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 68.2698 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.804000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:HY1-2-2:scan:3439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328529", "EXTRACTSCAN": "6990", "SCANS": "6990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0040000090-d04b76695265bdceae74"}, "peaks": [[146.046097, 33.0], [152.996094, 22.0], [153.977005, 10.0], [174.315598, 11.0], [207.2146, 10.0], [217.284698, 10.0], [223.001694, 21.0], [236.475098, 11.0], [240.094101, 11.0], [241.011993, 107.0], [253.217697, 13.0], [254.220993, 15.0], [255.233093, 70.0], [259.0224, 10.0], [261.169403, 11.0], [281.248901, 116.0], [281.648407, 10.0], [282.252014, 18.0], [287.364197, 11.0], [297.038788, 20.0], [303.44751, 25.0], [391.224792, 70.0], [417.24231, 13.0], [475.216797, 12.0], [553.279419, 73.0], [579.294617, 19.0], [592.931519, 12.0], [596.395386, 10.0], [646.127686, 11.0], [818.461975, 13.0], [818.738586, 11.0], [835.535522, 999.0], [867.5896, 16.0], [903.634521, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 292.1416 Da; putative annotation: N/A; putative formula: C17H25PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:8225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328530", "EXTRACTSCAN": "6991", "SCANS": "6991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-5940000000-4bd5e300e47e256098f9"}, "peaks": [[59.012901, 444.0], [60.0163, 42.0], [63.164501, 39.0], [71.0131, 501.0], [72.016403, 80.0], [73.028801, 164.0], [79.760597, 38.0], [83.285599, 37.0], [85.0289, 283.0], [86.032303, 59.0], [89.023903, 666.0], [90.027199, 121.0], [99.008499, 78.0], [101.024101, 729.0], [102.027496, 118.0], [102.848602, 38.0], [103.028503, 78.0], [113.0243, 310.0], [114.027603, 84.0], [115.028397, 48.0], [119.034698, 115.0], [125.0243, 97.0], [126.027702, 44.0], [129.678802, 37.0], [131.034805, 999.0], [131.039505, 59.0], [132.038101, 285.0], [133.039093, 79.0], [135.044907, 101.0], [149.045197, 300.0], [150.048706, 104.0], [159.029907, 71.0], [161.045197, 249.0], [161.814102, 42.0], [162.048904, 114.0], [163.039993, 71.0], [169.014297, 115.0], [170.017303, 39.0], [191.055496, 102.0], [192.059601, 63.0], [229.048096, 324.0], [249.134796, 63.0], [261.134094, 538.0], [262.137604, 928.0], [263.139801, 220.0], [288.602905, 37.0], [300.998901, 193.0], [302.941895, 38.0], [339.419403, 42.0], [394.179901, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 139.918 Da; putative annotation: N/A; putative formula: H2N2O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_74:scan:4603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328531", "EXTRACTSCAN": "6992", "SCANS": "6992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0914000000-692b77504597a8acbcca"}, "peaks": [[57.035198, 54.0], [63.636101, 36.0], [69.308296, 42.0], [116.928299, 492.0], [146.397095, 43.0], [146.408005, 70.0], [146.431595, 80.0], [161.024307, 999.0], [196.918396, 39.0], [204.920807, 38.0], [212.451996, 35.0], [250.070404, 210.0], [250.292603, 41.0], [307.090088, 759.0], [307.132507, 61.0], [369.100586, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucralose (delta mass: 46.0048 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098435_n:scan:802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328532", "EXTRACTSCAN": "6993", "SCANS": "6993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-1409000000-a4cd487e78197844ec73"}, "peaks": [[57.6311, 30.0], [59.0121, 61.0], [87.007301, 90.0], [101.022903, 179.0], [102.740997, 37.0], [103.959198, 36.0], [106.353699, 36.0], [135.357895, 34.0], [143.032898, 59.0], [146.795593, 39.0], [146.960098, 69.0], [174.954605, 238.0], [197.022202, 48.0], [264.445496, 38.0], [265.844696, 41.0], [288.368195, 39.0], [304.914215, 113.0], [359.030212, 504.0], [395.007507, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 155.9584 Da; putative annotation: N/A; putative formula: CH5N2OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:5751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328533", "EXTRACTSCAN": "6994", "SCANS": "6994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4938500000-3c0448d2d15fed0495d7"}, "peaks": [[45.994202, 111.0], [71.0149, 111.0], [78.955299, 111.0], [89.026604, 111.0], [96.947304, 130.0], [105.015404, 111.0], [116.008202, 111.0], [133.008194, 111.0], [149.040207, 111.0], [153.998001, 111.0], [154.970901, 259.0], [161.044098, 111.0], [198.995697, 130.0], [234.915207, 130.0], [237.013596, 111.0], [247.150208, 111.0], [282.029602, 111.0], [300.047394, 999.0], [418.160889, 111.0], [437.987305, 130.0], [441.210907, 111.0], [456.016205, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308762 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 307.0838 Da; putative annotation: N/A; putative formula: C10H17N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328534", "EXTRACTSCAN": "6995", "SCANS": "6995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-7109000000-72549a35a895393bc739"}, "peaks": [[66.800903, 35.0], [66.801399, 37.0], [74.989601, 50.0], [74.990196, 90.0], [74.990799, 123.0], [74.991402, 99.0], [74.991997, 59.0], [95.950897, 56.0], [95.951797, 88.0], [95.952698, 91.0], [95.953499, 59.0], [95.954399, 29.0], [96.957001, 75.0], [96.957901, 251.0], [96.958801, 469.0], [96.959702, 672.0], [96.960701, 596.0], [96.961601, 367.0], [96.962502, 156.0], [96.963402, 45.0], [135.968094, 30.0], [135.969604, 50.0], [135.9711, 60.0], [135.972595, 44.0], [146.026993, 33.0], [146.028702, 34.0], [191.018997, 39.0], [191.0215, 32.0], [195.027298, 29.0], [195.029907, 53.0], [195.032501, 76.0], [195.035004, 66.0], [195.037598, 40.0], [259.009705, 35.0], [259.013702, 40.0], [387.609009, 33.0], [387.616211, 35.0], [388.007202, 31.0], [388.014496, 112.0], [388.021698, 376.0], [388.028992, 700.0], [388.036194, 999.0], [388.043488, 876.0], [388.05069, 536.0], [388.058014, 223.0], [388.065186, 63.0], [389.031799, 49.0], [389.039093, 71.0], [389.046295, 65.0], [389.053589, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 182.1306 Da; putative annotation: N/A; putative formula: C11H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328535", "EXTRACTSCAN": "6996", "SCANS": "6996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9600000000-07a3fc9bcb8b368e3a1a"}, "peaks": [[54.078899, 57.0], [55.449799, 61.0], [57.033199, 147.0], [59.0126, 776.0], [59.9884, 63.0], [71.012398, 399.0], [72.9916, 489.0], [73.028, 124.0], [73.359596, 70.0], [74.0233, 233.0], [75.007401, 169.0], [77.792503, 62.0], [83.755898, 66.0], [85.028099, 890.0], [89.022903, 365.0], [91.806602, 108.0], [95.012299, 193.0], [99.007401, 137.0], [101.023003, 161.0], [103.002197, 293.0], [108.156303, 66.0], [113.022903, 999.0], [113.853897, 75.0], [114.294899, 69.0], [114.7146, 68.0], [117.017799, 100.0], [128.067505, 65.0], [131.033997, 168.0], [133.013596, 71.0], [159.000793, 65.0], [166.911697, 80.0], [173.515106, 83.0], [193.034698, 523.0], [199.116302, 95.0], [199.133102, 289.0], [241.016205, 76.0], [293.154388, 78.0], [375.167297, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 274.0279 Da; putative annotation: N/A; putative formula: C10H16N2O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:6314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328536", "EXTRACTSCAN": "6997", "SCANS": "6997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9210000000-a88c3703154091cfb575"}, "peaks": [[52.189899, 59.0], [54.0051, 56.0], [55.850899, 66.0], [57.033001, 114.0], [59.012501, 362.0], [63.116299, 72.0], [65.256798, 60.0], [71.012299, 253.0], [75.007202, 139.0], [82.6548, 70.0], [85.028, 999.0], [87.007301, 120.0], [89.022903, 83.0], [90.747002, 72.0], [95.012398, 153.0], [99.007401, 244.0], [113.023003, 617.0], [117.017601, 121.0], [177.634796, 77.0], [229.028595, 81.0], [273.020386, 338.0], [361.048798, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 356.1116 Da; putative annotation: N/A; putative formula: C17H24O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "819.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328537", "EXTRACTSCAN": "6998", "SCANS": "6998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0219200000-e2101c8488a12d74fcaa"}, "peaks": [[60.338501, 39.0], [71.036003, 46.0], [75.687798, 40.0], [84.3908, 45.0], [112.984703, 61.0], [134.507507, 47.0], [149.183807, 48.0], [151.002197, 102.0], [168.713699, 45.0], [178.997894, 77.0], [181.595306, 54.0], [201.426102, 52.0], [255.029404, 133.0], [271.024902, 188.0], [300.027802, 999.0], [301.034698, 639.0], [302.03891, 82.0], [372.827515, 67.0], [463.087585, 347.0], [464.092102, 110.0], [558.035095, 58.0], [819.198303, 148.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 262.1804 Da; putative annotation: N/A; putative formula: C12H27N2O2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:1521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328538", "EXTRACTSCAN": "6999", "SCANS": "6999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkc-9840300000-b582fc2a0d132164f187"}, "peaks": [[55.019299, 25.0], [57.034801, 31.0], [59.014198, 353.0], [69.136597, 13.0], [70.631104, 11.0], [71.014198, 472.0], [71.019203, 20.0], [73.0299, 326.0], [75.009003, 16.0], [75.771896, 16.0], [83.014099, 87.0], [85.0299, 225.0], [87.009499, 33.0], [89.024803, 136.0], [95.014198, 30.0], [97.030296, 26.0], [99.009201, 86.0], [101.024902, 812.0], [113.025101, 296.0], [115.040901, 22.0], [125.025002, 47.0], [128.165497, 11.0], [129.019897, 20.0], [131.035995, 48.0], [143.035797, 56.0], [159.030502, 63.0], [161.046295, 357.0], [162.720993, 13.0], [179.4823, 12.0], [199.133499, 19.0], [233.066803, 34.0], [291.1828, 999.0], [423.151611, 22.0], [423.225403, 628.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclocurcumin (delta mass: 44.0111 Da; putative annotation: N/A; putative formula: C2H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_110:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328539", "EXTRACTSCAN": "7000", "SCANS": "7000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0019000000-ef55a8d47492f4543e24"}, "peaks": [[203.248993, 18.0], [217.194702, 25.0], [225.192902, 14.0], [235.057297, 21.0], [243.108795, 20.0], [245.279404, 13.0], [261.038208, 26.0], [263.122009, 14.0], [264.98111, 11.0], [274.92041, 11.0], [277.028687, 11.0], [279.079193, 67.0], [287.136902, 31.0], [291.008911, 22.0], [293.091003, 10.0], [295.197906, 16.0], [303.124908, 10.0], [305.096008, 157.0], [307.168701, 25.0], [321.112488, 21.0], [323.092194, 211.0], [331.104004, 41.0], [335.209991, 27.0], [337.151489, 16.0], [339.031403, 14.0], [347.114288, 15.0], [349.087006, 358.0], [365.055511, 45.0], [366.091309, 31.0], [367.125702, 999.0], [375.214111, 36.0], [378.971588, 67.0], [380.239105, 10.0], [392.188812, 20.0], [393.04071, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 186.008 Da; putative annotation: N/A; putative formula: C10H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:2894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328540", "EXTRACTSCAN": "7001", "SCANS": "7001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5902200000-a611be515d036b80d5a1"}, "peaks": [[59.013199, 274.0], [64.739304, 27.0], [69.033997, 52.0], [71.013298, 491.0], [72.992699, 68.0], [73.029099, 54.0], [81.034103, 85.0], [83.013298, 50.0], [83.049896, 307.0], [85.028999, 144.0], [87.008598, 69.0], [89.024101, 409.0], [92.069397, 64.0], [92.1782, 36.0], [93.0345, 53.0], [95.014, 77.0], [97.029099, 63.0], [101.024498, 360.0], [107.013702, 37.0], [108.0215, 86.0], [109.029198, 170.0], [111.045097, 77.0], [113.024498, 178.0], [119.035103, 286.0], [121.029503, 826.0], [123.008499, 75.0], [123.044998, 129.0], [125.0243, 317.0], [135.008804, 184.0], [137.024399, 148.0], [143.034897, 59.0], [152.011703, 115.0], [153.019302, 96.0], [155.035004, 150.0], [161.045502, 94.0], [167.034805, 115.0], [179.056503, 236.0], [221.066498, 143.0], [257.541595, 33.0], [263.076813, 101.0], [275.861115, 37.0], [309.314209, 34.0], [323.098511, 999.0], [405.118011, 150.0], [420.286804, 37.0], [459.113403, 315.0], [477.123596, 244.0], [491.140991, 413.0], [527.113525, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xanthosine (delta mass: 62.996 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_45NEG:scan:2770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328541", "EXTRACTSCAN": "7002", "SCANS": "7002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0950000000-086db29ee1026c436db6"}, "peaks": [[53.8913, 12.0], [61.9883, 21.0], [63.018398, 13.0], [91.337402, 13.0], [151.026703, 999.0], [152.2341, 12.0], [152.793304, 12.0], [248.950104, 14.0], [264.481598, 14.0], [264.567993, 14.0], [283.069794, 573.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 332.1256 Da; putative annotation: N/A; putative formula: C18H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097039_n:scan:885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328542", "EXTRACTSCAN": "7003", "SCANS": "7003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-9243100000-4228553fcbb45e1d91c9"}, "peaks": [[57.033001, 35.0], [59.012402, 999.0], [71.012398, 718.0], [83.012398, 209.0], [85.028, 121.0], [89.022903, 961.0], [99.007401, 47.0], [99.043602, 38.0], [101.023003, 119.0], [113.023003, 123.0], [123.007599, 80.0], [124.015297, 33.0], [131.033905, 55.0], [138.031097, 117.0], [139.038803, 74.0], [149.044205, 66.0], [182.021393, 39.0], [183.029205, 57.0], [197.044693, 89.0], [202.0634, 57.0], [203.070602, 42.0], [217.086899, 44.0], [227.071793, 46.0], [230.094498, 41.0], [232.073593, 76.0], [233.081406, 52.0], [235.097595, 39.0], [241.087097, 71.0], [242.094803, 110.0], [243.1026, 32.0], [247.097198, 100.0], [254.058502, 30.0], [257.081696, 148.0], [257.118011, 59.0], [269.083099, 37.0], [271.062012, 35.0], [272.10611, 212.0], [284.068604, 68.0], [285.077393, 41.0], [287.128815, 228.0], [299.093506, 100.0], [301.07251, 90.0], [305.138702, 47.0], [316.095306, 151.0], [327.073395, 29.0], [331.118805, 615.0], [334.104492, 29.0], [341.087799, 74.0], [349.129395, 159.0], [481.1763, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Cyano-1,3-benzenedicarboxylic acid (delta mass: 62.0366 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2L_IE3_LPool_Neg:scan:144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328543", "EXTRACTSCAN": "7004", "SCANS": "7004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-1940000000-12bac7173dbb65d4bac5"}, "peaks": [[59.013699, 117.0], [78.985497, 37.0], [79.018898, 76.0], [79.9571, 165.0], [80.964996, 317.0], [84.045303, 90.0], [94.0298, 72.0], [99.008904, 46.0], [104.050598, 43.0], [108.045502, 325.0], [116.071899, 70.0], [120.045502, 165.0], [120.053101, 53.0], [120.082001, 138.0], [121.029602, 39.0], [122.061203, 339.0], [124.008003, 44.0], [128.0354, 230.0], [134.060898, 113.0], [136.040497, 152.0], [136.076599, 303.0], [137.060898, 43.0], [138.022507, 52.0], [146.060898, 180.0], [148.0401, 34.0], [152.035599, 72.0], [162.056198, 94.0], [162.092194, 34.0], [163.040405, 73.0], [164.017395, 91.0], [164.045303, 163.0], [164.071106, 999.0], [164.092697, 42.0], [164.108002, 364.0], [166.050598, 53.0], [169.991699, 33.0], [172.007401, 250.0], [178.0513, 50.0], [180.067001, 78.0], [190.050201, 135.0], [190.0867, 194.0], [208.009705, 118.0], [208.034393, 120.0], [208.061203, 703.0], [208.097, 396.0], [234.077499, 60.0], [251.965607, 92.0], [252.024902, 287.0], [252.054092, 517.0], [252.087997, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 270.089 Da; putative annotation: N/A; putative formula: C16H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16RM_BESC-234-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run850:scan:2244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328544", "EXTRACTSCAN": "7005", "SCANS": "7005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5927200000-bc3795af6a91d98af751"}, "peaks": [[55.839199, 16.0], [56.232201, 15.0], [57.2626, 15.0], [58.005299, 16.0], [59.013199, 85.0], [63.820801, 18.0], [71.013199, 155.0], [72.992599, 26.0], [79.868896, 18.0], [81.034103, 19.0], [85.029198, 31.0], [87.008797, 28.0], [89.024101, 302.0], [93.034103, 25.0], [99.008598, 23.0], [101.0243, 192.0], [101.571999, 22.0], [113.024399, 102.0], [119.035103, 185.0], [121.029503, 53.0], [125.024498, 115.0], [126.5075, 18.0], [131.034897, 29.0], [134.666794, 23.0], [137.024399, 249.0], [143.034698, 66.0], [161.045502, 40.0], [171.031403, 24.0], [179.056198, 127.0], [221.066696, 94.0], [227.070801, 250.0], [263.076294, 57.0], [323.098206, 999.0], [366.499908, 21.0], [375.940094, 20.0], [443.119904, 320.0], [450.200012, 19.0], [551.17511, 61.0], [611.176819, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 210.1245 Da; putative annotation: trans-Traumatic acid; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:11776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328545", "EXTRACTSCAN": "7006", "SCANS": "7006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-3953100000-ee1a6bd1bacfdb20ba22"}, "peaks": [[59.811901, 79.0], [63.607201, 75.0], [66.424698, 71.0], [67.811401, 78.0], [68.006203, 77.0], [70.209198, 75.0], [71.951599, 80.0], [75.587601, 80.0], [76.115997, 93.0], [83.049896, 316.0], [91.912804, 130.0], [109.029701, 125.0], [112.985802, 134.0], [121.029602, 229.0], [131.134995, 89.0], [132.212006, 90.0], [135.476501, 88.0], [142.531799, 101.0], [157.973999, 84.0], [165.128296, 531.0], [171.1026, 90.0], [181.835693, 94.0], [182.741196, 82.0], [183.138702, 660.0], [184.142105, 114.0], [189.091797, 199.0], [195.476898, 114.0], [197.154999, 89.0], [205.086807, 357.0], [227.128998, 999.0], [228.132996, 194.0], [251.128403, 115.0], [284.441193, 107.0], [311.129089, 742.0], [312.131989, 141.0], [342.257507, 100.0], [391.510712, 91.0], [405.643097, 107.0], [414.740509, 113.0], [450.308289, 102.0], [496.399994, 116.0], [530.26062, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 72.0215 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_107:scan:806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328546", "EXTRACTSCAN": "7007", "SCANS": "7007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9200000000-d37ba2ccd9d39c140a21"}, "peaks": [[57.035099, 22.0], [59.014301, 999.0], [71.011002, 224.0], [71.016098, 244.0], [73.030998, 20.0], [79.420898, 14.0], [83.013397, 35.0], [85.029297, 103.0], [85.033997, 27.0], [85.387604, 14.0], [87.0438, 14.0], [89.022301, 424.0], [89.029198, 83.0], [95.010399, 32.0], [101.0187, 73.0], [101.027298, 197.0], [113.024101, 169.0], [119.035004, 99.0], [131.859299, 15.0], [136.889694, 17.0], [203.924606, 15.0], [221.757202, 14.0], [251.084595, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 170.1305 Da; putative annotation: 3-Hydroxycapric acid; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:10503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328547", "EXTRACTSCAN": "7008", "SCANS": "7008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-6912000000-ed01ae4cdd60a99f4f52"}, "peaks": [[55.299801, 85.0], [59.0131, 310.0], [66.649803, 75.0], [71.013397, 194.0], [78.678703, 73.0], [85.0289, 80.0], [87.568398, 88.0], [88.890198, 78.0], [89.0242, 285.0], [90.525803, 75.0], [92.184502, 75.0], [98.114601, 96.0], [98.497704, 78.0], [99.0448, 100.0], [100.475899, 90.0], [101.024399, 161.0], [104.017998, 83.0], [113.024399, 172.0], [113.9375, 90.0], [126.435997, 81.0], [127.4655, 88.0], [132.999298, 96.0], [141.128403, 177.0], [145.1698, 96.0], [163.212997, 91.0], [187.133698, 999.0], [194.162003, 94.0], [233.115906, 125.0], [251.128006, 96.0], [270.527313, 99.0], [295.553589, 90.0], [349.186188, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 116.0108 Da; putative annotation: MALATE; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:2638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328548", "EXTRACTSCAN": "7009", "SCANS": "7009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-7900000000-dd38f387437934472541"}, "peaks": [[59.013699, 202.0], [71.013901, 752.0], [72.993103, 67.0], [73.029503, 23.0], [83.013802, 28.0], [85.029503, 25.0], [87.008698, 36.0], [89.024498, 180.0], [101.024399, 156.0], [113.024399, 24.0], [115.0037, 143.0], [119.035004, 35.0], [131.035095, 18.0], [133.014297, 85.0], [133.050797, 19.0], [151.061203, 999.0], [223.108902, 10.0], [267.072815, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 294.1317 Da; putative annotation: 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one; putative formula: C19H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:10386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328549", "EXTRACTSCAN": "7010", "SCANS": "7010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9676200000-93dc02b33d07f26db6cf"}, "peaks": [[50.161499, 75.0], [51.661098, 78.0], [54.391201, 84.0], [54.486198, 88.0], [55.455399, 76.0], [56.138802, 82.0], [68.816803, 79.0], [69.403, 99.0], [70.322197, 101.0], [72.014702, 95.0], [76.698097, 92.0], [83.049698, 407.0], [87.507202, 99.0], [91.914001, 161.0], [94.523003, 89.0], [97.398102, 95.0], [99.481003, 89.0], [121.029602, 180.0], [128.711899, 98.0], [129.1716, 99.0], [131.071198, 214.0], [147.044907, 125.0], [161.0242, 321.0], [178.657593, 114.0], [179.070602, 135.0], [193.170105, 125.0], [205.086304, 941.0], [206.090302, 128.0], [257.973694, 107.0], [259.517212, 108.0], [291.453094, 109.0], [295.798309, 109.0], [311.129089, 113.0], [327.12381, 999.0], [328.126801, 190.0], [424.027313, 127.0], [426.86441, 108.0], [432.297791, 114.0], [493.060791, 117.0], [533.339905, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 268.0953 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:4476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328550", "EXTRACTSCAN": "7011", "SCANS": "7011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-1920000000-81ca5d76debfbefebd49"}, "peaks": [[61.987099, 19.0], [67.610603, 11.0], [71.785301, 11.0], [79.0541, 36.0], [81.033401, 40.0], [82.669098, 12.0], [87.670898, 11.0], [92.9272, 15.0], [96.9589, 164.0], [103.763397, 12.0], [105.033302, 232.0], [106.037102, 21.0], [123.044098, 999.0], [124.047501, 51.0], [126.180801, 14.0], [126.202599, 13.0], [149.023499, 698.0], [150.026703, 53.0], [167.033997, 87.0], [222.130798, 13.0], [229.086395, 23.0], [229.326401, 13.0], [230.896896, 19.0], [255.066498, 88.0], [256.071503, 18.0], [256.908508, 16.0], [270.888214, 37.0], [273.077698, 236.0], [273.142395, 15.0], [274.080902, 33.0], [274.882599, 35.0], [288.883789, 16.0], [289.069885, 14.0], [293.833008, 14.0], [298.884613, 30.0], [298.942688, 28.0], [299.407593, 12.0], [314.876404, 21.0], [316.875488, 20.0], [320.864105, 19.0], [338.815094, 14.0], [364.829895, 21.0], [366.816193, 21.0], [390.821899, 78.0], [397.82489, 13.0], [409.328613, 14.0], [416.815399, 20.0], [434.819092, 29.0], [435.131012, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 224.141 Da; putative annotation: 2-Oct-7-enylpentanedioic acid; putative formula: C13H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328551", "EXTRACTSCAN": "7012", "SCANS": "7012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9420200000-8377a81c7b0ae0228afd"}, "peaks": [[55.017399, 35.0], [57.0331, 55.0], [58.004501, 17.0], [59.012501, 999.0], [59.015701, 23.0], [59.0256, 11.0], [71.008499, 22.0], [71.012497, 689.0], [71.0158, 11.0], [71.016602, 16.0], [71.326103, 20.0], [72.991699, 38.0], [73.028198, 105.0], [78.497299, 13.0], [83.012398, 54.0], [85.028297, 197.0], [87.007202, 33.0], [89.017799, 21.0], [89.023003, 273.0], [90.126404, 11.0], [95.012398, 46.0], [95.048897, 15.0], [96.776901, 12.0], [97.028099, 11.0], [99.007401, 39.0], [101.023102, 398.0], [113.023003, 273.0], [119.033501, 154.0], [130.304199, 12.0], [131.033493, 18.0], [143.033401, 38.0], [147.080002, 19.0], [149.044205, 17.0], [159.028, 20.0], [161.044296, 167.0], [161.095901, 47.0], [163.111603, 16.0], [166.8862, 10.0], [179.054901, 45.0], [195.137695, 13.0], [206.128799, 11.0], [223.110901, 10.0], [223.133301, 643.0], [241.143799, 189.0], [246.514603, 11.0], [323.404388, 13.0], [359.207489, 54.0], [373.090393, 14.0], [403.108612, 26.0], [403.197113, 832.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 264.1364 Da; putative annotation: Azuleno(5,6-c)furan-1(3H)-one, 4,4a,5,6,7,7a,8,9-octahydro-3,4,8-trihydroxy-6,6,8-trimethyl-; putative formula: C15H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328552", "EXTRACTSCAN": "7013", "SCANS": "7013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-9430100000-fc0ed0771aaa7f760b4f"}, "peaks": [[55.017502, 70.0], [57.0331, 161.0], [59.012402, 468.0], [71.012398, 359.0], [72.9916, 252.0], [73.028, 231.0], [75.007301, 322.0], [85.028, 958.0], [87.007301, 222.0], [89.023102, 91.0], [91.792099, 141.0], [95.012398, 228.0], [99.007401, 266.0], [101.023003, 113.0], [113.022903, 999.0], [117.017899, 151.0], [130.507797, 78.0], [134.722, 66.0], [149.059601, 154.0], [150.0672, 95.0], [175.023895, 99.0], [176.317307, 74.0], [188.078995, 88.0], [218.130096, 314.0], [219.138596, 799.0], [263.128815, 348.0], [289.087311, 74.0], [349.010895, 75.0], [439.160889, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 74.0013 Da; putative annotation: N/A; putative formula: C3H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_7_Col_FR_0h_5ul_ddms2:scan:8463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328553", "EXTRACTSCAN": "7014", "SCANS": "7014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9400000000-562c5745627f6ea14ae6"}, "peaks": [[59.012798, 999.0], [61.9874, 136.0], [63.142101, 97.0], [64.250298, 119.0], [68.844803, 107.0], [69.167503, 107.0], [71.012901, 355.0], [72.992104, 848.0], [85.028603, 118.0], [85.278603, 108.0], [87.008003, 197.0], [88.633904, 109.0], [88.9869, 286.0], [89.023399, 315.0], [97.056602, 110.0], [99.922798, 110.0], [100.003098, 331.0], [103.919403, 124.0], [105.903, 110.0], [108.564796, 108.0], [113.023499, 165.0], [114.018799, 112.0], [119.033997, 121.0], [119.095703, 101.0], [127.287804, 99.0], [127.459, 107.0], [133.747604, 107.0], [148.899399, 111.0], [155.352707, 109.0], [158.248993, 107.0], [185.971695, 162.0], [189.134293, 108.0], [222.571198, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 196.0343 Da; putative annotation: N/A; putative formula: C5H4N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328554", "EXTRACTSCAN": "7015", "SCANS": "7015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-4839000000-346fd853b0e0f681a709"}, "peaks": [[51.819, 38.0], [52.389301, 42.0], [59.0135, 112.0], [60.943199, 40.0], [67.130699, 46.0], [71.013397, 100.0], [74.867302, 38.0], [75.0084, 85.0], [85.029404, 210.0], [87.0084, 50.0], [95.013603, 126.0], [99.008904, 98.0], [103.003502, 59.0], [113.024399, 818.0], [114.027702, 51.0], [115.003799, 61.0], [117.019302, 75.0], [127.0401, 50.0], [129.019104, 44.0], [140.793793, 51.0], [165.055206, 54.0], [173.249405, 53.0], [175.025101, 203.0], [195.031906, 89.0], [195.050003, 48.0], [195.066605, 180.0], [214.635803, 52.0], [241.998505, 676.0], [291.09729, 89.0], [303.072296, 507.0], [325.053986, 999.0], [370.390015, 52.0], [371.056702, 195.0], [371.0979, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 257.1779 Da; putative annotation: N/A; putative formula: C17H23NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328555", "EXTRACTSCAN": "7016", "SCANS": "7016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-4910500000-bfc61b998b90270a5856"}, "peaks": [[57.034302, 13.0], [59.013599, 110.0], [71.013802, 35.0], [72.992996, 14.0], [75.008698, 122.0], [85.029404, 230.0], [87.008698, 34.0], [89.0243, 26.0], [95.013702, 74.0], [99.008698, 114.0], [103.003601, 85.0], [111.008698, 11.0], [113.024399, 998.0], [115.0037, 29.0], [117.019302, 86.0], [129.019394, 63.0], [157.014099, 39.0], [175.024704, 340.0], [256.170502, 326.0], [414.192596, 29.0], [432.202698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 199.996 Da; putative annotation: N/A; putative formula: C10H5N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328556", "EXTRACTSCAN": "7017", "SCANS": "7017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-2900000000-a6193713c554ec8a3c54"}, "peaks": [[50.080799, 30.0], [53.619999, 32.0], [56.125099, 37.0], [59.013401, 101.0], [61.503101, 42.0], [70.0131, 38.0], [71.013603, 85.0], [72.992798, 60.0], [75.008499, 77.0], [85.029404, 243.0], [88.619904, 41.0], [95.013603, 79.0], [99.008698, 96.0], [103.003601, 99.0], [105.898903, 39.0], [113.024399, 999.0], [115.028702, 64.0], [117.019096, 55.0], [136.190094, 52.0], [153.091904, 122.0], [155.108398, 55.0], [159.9263, 47.0], [175.024506, 227.0], [177.029495, 59.0], [187.006805, 591.0], [188.668106, 41.0], [192.455795, 41.0], [193.035599, 130.0], [199.097702, 652.0], [199.134399, 59.0], [245.953903, 43.0], [375.121887, 78.0], [375.16571, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 204.1361 Da; putative annotation: N/A; putative formula: C10H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328557", "EXTRACTSCAN": "7018", "SCANS": "7018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4961000000-1a30b7d45a506a5e8978"}, "peaks": [[53.922401, 13.0], [54.451801, 15.0], [59.013599, 121.0], [59.0159, 19.0], [62.520199, 16.0], [71.013603, 82.0], [72.992897, 87.0], [73.029404, 21.0], [75.008499, 66.0], [85.029503, 228.0], [87.008598, 32.0], [89.024498, 55.0], [95.013802, 101.0], [99.008598, 94.0], [103.003799, 97.0], [113.016403, 30.0], [113.024399, 894.0], [115.003304, 28.0], [117.019302, 55.0], [123.045097, 43.0], [129.018997, 45.0], [129.160904, 17.0], [131.034698, 29.0], [133.014496, 52.0], [154.996399, 42.0], [157.013901, 22.0], [175.024704, 254.0], [181.050598, 21.0], [193.035294, 417.0], [193.051498, 30.0], [197.087006, 22.0], [203.001801, 368.0], [203.033707, 32.0], [203.0728, 20.0], [203.128693, 999.0], [203.148193, 35.0], [279.491394, 22.0], [299.0784, 52.0], [302.705688, 21.0], [357.162811, 17.0], [379.065704, 40.0], [379.117615, 20.0], [379.160614, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 197.0449 Da; putative annotation: N/A; putative formula: C8H3N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328558", "EXTRACTSCAN": "7019", "SCANS": "7019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-2902000000-f81c54b2cd3a16dcb9ff"}, "peaks": [[55.8438, 15.0], [57.034199, 19.0], [59.0135, 104.0], [71.010002, 18.0], [71.013702, 253.0], [72.992798, 42.0], [75.008598, 30.0], [77.706596, 16.0], [79.957298, 39.0], [85.029297, 203.0], [87.008499, 33.0], [89.0242, 18.0], [95.013802, 78.0], [99.008698, 48.0], [103.003502, 98.0], [108.5121, 16.0], [112.016502, 30.0], [113.016296, 28.0], [113.024399, 999.0], [113.0327, 26.0], [115.003304, 23.0], [117.018997, 27.0], [129.018997, 38.0], [130.065796, 86.0], [133.014008, 90.0], [144.2397, 16.0], [153.016998, 64.0], [154.996307, 142.0], [157.012695, 21.0], [161.048294, 29.0], [166.996002, 60.0], [174.056198, 73.0], [175.024704, 324.0], [184.076202, 19.0], [188.071701, 27.0], [196.037796, 846.0], [197.006805, 22.0], [209.816299, 18.0], [215.017197, 45.0], [238.050201, 19.0], [242.043106, 26.0], [260.526703, 17.0], [284.054199, 74.0], [292.155609, 128.0], [312.0513, 24.0], [335.781891, 17.0], [347.220306, 16.0], [372.069885, 341.0], [372.112915, 459.0], [372.157013, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 112.053 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328559", "EXTRACTSCAN": "7020", "SCANS": "7020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8890000000-b4b1feb19573f804d7f8"}, "peaks": [[58.0047, 22.0], [59.009899, 16.0], [59.0126, 231.0], [68.468201, 29.0], [71.012497, 249.0], [72.991699, 29.0], [73.028099, 13.0], [83.012199, 13.0], [87.007401, 17.0], [89.023201, 365.0], [95.013, 14.0], [99.007698, 12.0], [101.023201, 271.0], [113.023201, 150.0], [119.033897, 215.0], [129.054794, 200.0], [131.033798, 17.0], [143.033707, 21.0], [161.044693, 17.0], [173.0448, 33.0], [179.054703, 15.0], [246.991699, 22.0], [291.05661, 24.0], [291.108887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169410-02!7-[6-[[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one (delta mass: 741.2222 Da; putative annotation: N/A; putative formula: C54H32NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1480.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_GA8_01_3299:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328560", "EXTRACTSCAN": "7021", "SCANS": "7021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0090000500-923d1f931730fdbb6787"}, "peaks": [[179.003693, 20.0], [227.0383, 47.0], [255.028397, 98.0], [256.037201, 44.0], [257.053101, 14.0], [284.033813, 999.0], [285.039001, 318.0], [286.043793, 62.0], [575.138611, 20.0], [739.209412, 632.0], [740.213379, 210.0], [741.21637, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sulochrin (delta mass: 920.9947 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1252.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E9_BE9_01_3275:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328561", "EXTRACTSCAN": "7022", "SCANS": "7022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0954000000-d97fb3bde55088a8f6ac"}, "peaks": [[83.075996, 10.0], [88.954498, 12.0], [95.156197, 15.0], [105.036102, 84.0], [105.109497, 19.0], [122.038002, 32.0], [123.042397, 213.0], [149.023804, 999.0], [149.738205, 14.0], [150.027496, 82.0], [166.022995, 50.0], [168.040298, 44.0], [181.049896, 367.0], [212.046799, 21.0], [225.054794, 31.0], [228.034393, 40.0], [240.046005, 33.0], [258.045105, 17.0], [271.059692, 41.0], [283.055603, 17.0], [285.077789, 16.0], [298.053497, 43.0], [299.056702, 816.0], [300.044312, 29.0], [301.062103, 44.0], [313.076996, 96.0], [314.086792, 12.0], [331.081085, 613.0], [332.083008, 123.0], [334.040802, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 150.1536 Da; putative annotation: N/A; putative formula: C10H18N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:1057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328562", "EXTRACTSCAN": "7023", "SCANS": "7023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9210000000-339d920c451947e0439d"}, "peaks": [[59.014301, 999.0], [71.0131, 470.0], [77.039902, 31.0], [85.032303, 86.0], [87.009003, 11.0], [89.023903, 688.0], [113.023201, 55.0], [113.028099, 25.0], [121.062798, 26.0], [130.0896, 40.0], [131.032501, 60.0], [149.044098, 219.0], [152.048996, 64.0], [170.053696, 45.0], [170.158005, 45.0], [193.086304, 48.0], [223.025497, 104.0], [225.098694, 35.0], [255.070801, 56.0], [255.169403, 19.0], [299.074188, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 172.0377 Da; putative annotation: N/A; putative formula: C8H12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328563", "EXTRACTSCAN": "7024", "SCANS": "7024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2911000000-cf415f8866fdcdb4b565"}, "peaks": [[59.012901, 212.0], [60.474098, 37.0], [61.9874, 124.0], [71.012802, 119.0], [73.028801, 42.0], [85.028297, 72.0], [88.039299, 77.0], [89.023598, 88.0], [101.023499, 159.0], [111.007896, 54.0], [113.023399, 125.0], [127.050301, 60.0], [128.034698, 66.0], [147.044601, 295.0], [163.060394, 999.0], [164.070908, 561.0], [169.097305, 370.0], [182.104507, 55.0], [222.106796, 53.0], [263.1409, 114.0], [289.094696, 193.0], [291.141113, 51.0], [317.151215, 175.0], [335.132812, 101.0], [335.170105, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 336.1812 Da; putative annotation: N/A; putative formula: C17H20N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328564", "EXTRACTSCAN": "7025", "SCANS": "7025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-5963000000-183b9770cf4bc8615909"}, "peaks": [[59.012798, 200.0], [66.045998, 48.0], [71.012802, 331.0], [74.023697, 62.0], [78.862701, 38.0], [82.478699, 39.0], [84.377502, 46.0], [85.028297, 121.0], [89.0233, 264.0], [89.625298, 46.0], [101.023598, 68.0], [113.023499, 118.0], [114.054703, 90.0], [128.034393, 716.0], [131.033997, 591.0], [133.078705, 40.0], [135.044693, 43.0], [143.731903, 41.0], [146.045197, 133.0], [161.045502, 41.0], [171.0755, 55.0], [173.093506, 51.0], [185.055496, 70.0], [197.129807, 49.0], [209.264008, 48.0], [221.102905, 999.0], [229.387802, 48.0], [241.118805, 379.0], [243.134598, 59.0], [326.173706, 223.0], [338.175201, 50.0], [353.144592, 379.0], [356.18399, 109.0], [485.23349, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 565.1731 Da; putative annotation: N/A; putative formula: C25H31N3O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328565", "EXTRACTSCAN": "7026", "SCANS": "7026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ci-8900000000-f437cb2b3230e0ae5180"}, "peaks": [[53.516899, 215.0], [55.353001, 219.0], [59.012699, 516.0], [68.409401, 219.0], [71.012802, 569.0], [81.608498, 208.0], [89.023499, 999.0], [101.023201, 322.0], [113.023499, 411.0], [128.034103, 976.0], [131.0336, 760.0], [149.044693, 243.0], [157.811707, 247.0], [191.250504, 236.0], [224.051605, 218.0], [382.841797, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 430.12 Da; putative annotation: N/A; putative formula: C21H22N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328566", "EXTRACTSCAN": "7027", "SCANS": "7027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-f396fc73c9311228f2e4"}, "peaks": [[57.034, 24.0], [59.013199, 112.0], [63.9617, 13.0], [71.013298, 55.0], [75.008301, 55.0], [84.044899, 24.0], [85.029099, 306.0], [87.008301, 24.0], [89.024101, 19.0], [95.013702, 132.0], [99.008598, 102.0], [103.003601, 67.0], [113.024498, 950.0], [114.027603, 14.0], [115.003502, 23.0], [117.0196, 37.0], [129.019501, 35.0], [157.014297, 18.0], [160.040497, 999.0], [161.044098, 26.0], [162.055893, 83.0], [163.059799, 13.0], [175.024994, 286.0], [177.010406, 70.0], [193.050705, 81.0], [242.012894, 128.0], [243.016098, 20.0], [245.012405, 27.0], [266.993591, 15.0], [268.065094, 37.0], [273.007812, 58.0], [336.072815, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 100.0529 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_X:scan:1647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328567", "EXTRACTSCAN": "7028", "SCANS": "7028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0930000000-160ed19d09f9c40875e2"}, "peaks": [[63.961601, 47.0], [64.969398, 66.0], [112.985497, 999.0], [136.909607, 102.0], [139.993805, 55.0], [141.001602, 279.0], [164.074905, 70.0], [180.899597, 68.0], [180.973099, 65.0], [198.059296, 284.0], [240.106903, 52.0], [248.960495, 22.0], [278.985504, 17.0], [284.096191, 662.0], [285.099609, 38.0], [324.992004, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380620-01_C21H24O11_(3R,3'R,4R,6'S,7R)-5-Hydroxy-6',7-dimethyl-6,8-dioxo-3',4,4',5',6,6',7,8-octahydrospiro[isochromene-3,2'-pyran]-3',4,7-triyl triacetate (delta mass: 942.2054 Da; putative annotation: N/A; putative formula: C62H34N6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1393.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8200:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328568", "EXTRACTSCAN": "7029", "SCANS": "7029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0365900000-9a913799814991915d03"}, "peaks": [[135.046494, 11.0], [150.031799, 14.0], [175.040298, 48.0], [176.010193, 18.0], [177.0177, 306.0], [178.019104, 10.0], [187.042892, 28.0], [191.0327, 25.0], [191.069107, 13.0], [205.013199, 13.0], [215.109497, 14.0], [217.045807, 27.0], [217.094894, 12.0], [219.030106, 238.0], [227.029404, 12.0], [235.060806, 31.0], [243.101196, 21.0], [245.044403, 17.0], [245.080307, 48.0], [246.054794, 13.0], [259.102692, 18.0], [261.078003, 20.0], [263.095306, 19.0], [271.060303, 51.0], [279.049194, 82.0], [287.091888, 68.0], [289.032288, 16.0], [289.070587, 66.0], [331.083405, 137.0], [332.083405, 14.0], [348.115906, 17.0], [349.092285, 19.0], [391.105988, 262.0], [392.105011, 42.0], [409.111115, 39.0], [451.127106, 999.0], [452.126312, 104.0], [1393.324707, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 366.0373 Da; putative annotation: N/A; putative formula: C19H10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328569", "EXTRACTSCAN": "7030", "SCANS": "7030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8900300000-fdac2d156e693b9f3639"}, "peaks": [[52.424, 190.0], [55.3619, 177.0], [59.014, 584.0], [59.975201, 204.0], [63.212601, 169.0], [71.014099, 597.0], [89.024902, 486.0], [97.871201, 195.0], [101.024597, 439.0], [101.279701, 211.0], [105.998299, 200.0], [113.024696, 281.0], [119.035797, 352.0], [131.0354, 205.0], [139.350601, 207.0], [161.046097, 319.0], [179.050903, 463.0], [485.080811, 999.0], [523.87738, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 354.0396 Da; putative annotation: N/A; putative formula: C4H2N16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328570", "EXTRACTSCAN": "7031", "SCANS": "7031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-9763100000-44d9ebdc541cf9595a31"}, "peaks": [[55.783298, 327.0], [59.013901, 699.0], [64.638702, 269.0], [71.013901, 698.0], [89.024803, 663.0], [101.024696, 664.0], [113.024696, 285.0], [130.084503, 307.0], [149.046295, 365.0], [161.044601, 673.0], [213.934799, 957.0], [232.532394, 326.0], [271.800995, 283.0], [284.858002, 299.0], [304.830597, 999.0], [441.03009, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 466.0455 Da; putative annotation: N/A; putative formula: C19H14N8OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328571", "EXTRACTSCAN": "7032", "SCANS": "7032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9405100000-f6bc5c53f5c4239679c3"}, "peaks": [[59.013901, 999.0], [64.708603, 43.0], [71.013802, 349.0], [72.993401, 44.0], [73.0298, 52.0], [83.013802, 50.0], [85.028999, 73.0], [89.024399, 100.0], [94.418503, 40.0], [96.458298, 46.0], [97.029701, 80.0], [101.0243, 124.0], [113.024597, 101.0], [141.016693, 220.0], [143.034805, 132.0], [155.032593, 146.0], [161.045898, 210.0], [221.047302, 79.0], [246.449203, 43.0], [303.028687, 208.0], [304.813507, 68.0], [345.035614, 56.0], [383.066986, 780.0], [405.041901, 185.0], [465.056305, 171.0], [505.942291, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 404.1185 Da; putative annotation: N/A; putative formula: C17H21N6O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328572", "EXTRACTSCAN": "7033", "SCANS": "7033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0903000000-105b3cb27bf94b77a7c8"}, "peaks": [[73.027802, 16.0], [89.020897, 16.0], [97.025803, 17.0], [101.021103, 59.0], [143.031204, 43.0], [161.043503, 999.0], [162.045593, 104.0], [163.047195, 74.0], [179.053894, 229.0], [180.057693, 40.0], [181.060394, 26.0], [263.075806, 57.0], [264.079712, 16.0], [265.080902, 16.0], [281.089996, 24.0], [341.108612, 392.0], [342.1138, 85.0], [343.115295, 109.0], [401.130707, 15.0], [685.237793, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 171.0324 Da; putative annotation: N/A; putative formula: C3H5N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:30:scan:2526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328573", "EXTRACTSCAN": "7034", "SCANS": "7034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2960000000-6c62285fa83dced1cb4e"}, "peaks": [[53.581402, 43.0], [62.188599, 34.0], [70.029099, 84.0], [71.049103, 42.0], [71.171402, 35.0], [79.491501, 44.0], [86.824699, 38.0], [91.484299, 34.0], [116.049599, 140.0], [121.028999, 46.0], [130.032501, 126.0], [146.081604, 999.0], [147.059006, 64.0], [160.040405, 36.0], [172.343994, 34.0], [188.0345, 83.0], [217.119293, 273.0], [231.876907, 44.0], [247.055206, 129.0], [262.042206, 32.0], [268.679504, 39.0], [277.123413, 548.0], [303.485291, 41.0], [335.4104, 35.0], [396.780487, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 67.9851 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:6167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328574", "EXTRACTSCAN": "7035", "SCANS": "7035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-6950000000-c3a207a9e042f353db77"}, "peaks": [[53.880798, 17.0], [57.033001, 30.0], [59.012402, 264.0], [61.861099, 17.0], [71.012398, 84.0], [72.991699, 35.0], [73.028099, 20.0], [74.0233, 27.0], [75.007202, 176.0], [85.027901, 355.0], [87.007103, 75.0], [89.022697, 88.0], [90.010902, 23.0], [92.842598, 19.0], [95.012199, 132.0], [99.007103, 145.0], [101.059196, 45.0], [103.002197, 82.0], [107.048401, 293.0], [110.973999, 44.0], [113.022598, 999.0], [113.919098, 20.0], [115.001801, 34.0], [117.017502, 79.0], [129.017395, 48.0], [129.613297, 19.0], [157.0121, 36.0], [172.560593, 24.0], [175.022903, 269.0], [186.954193, 30.0], [187.095993, 23.0], [192.956604, 79.0], [207.912994, 23.0], [208.919403, 108.0], [222.630402, 28.0], [226.929703, 94.0], [265.070892, 35.0], [269.044495, 55.0], [269.210693, 29.0], [283.0802, 960.0], [307.018097, 22.0], [351.067902, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 360.0833 Da; putative annotation: N/A; putative formula: C22H18OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098399_n:scan:105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328575", "EXTRACTSCAN": "7036", "SCANS": "7036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h7r-6912000000-b837621585da2ee1198b"}, "peaks": [[59.012402, 367.0], [61.9869, 10.0], [71.012398, 382.0], [72.991699, 10.0], [73.024399, 15.0], [73.028099, 164.0], [81.0327, 12.0], [83.012299, 40.0], [85.028, 43.0], [87.007301, 91.0], [89.023003, 785.0], [92.926598, 98.0], [94.923599, 79.0], [95.012299, 35.0], [96.958603, 23.0], [97.028297, 88.0], [99.0439, 14.0], [101.023003, 630.0], [107.033699, 13.0], [113.023102, 354.0], [115.038696, 22.0], [119.0336, 187.0], [119.945503, 27.0], [125.0233, 67.0], [126.903603, 26.0], [131.033707, 86.0], [141.0177, 11.0], [143.033905, 185.0], [149.044296, 24.0], [152.882507, 10.0], [161.044495, 485.0], [163.096893, 10.0], [179.055298, 999.0], [185.284393, 11.0], [203.056, 13.0], [221.066406, 337.0], [228.840805, 12.0], [234.860596, 19.0], [236.856506, 15.0], [260.874512, 19.0], [263.078308, 35.0], [281.087311, 22.0], [303.780396, 11.0], [323.099213, 62.0], [341.109589, 168.0], [377.085602, 26.0], [383.120087, 779.0], [443.140991, 30.0], [503.162506, 112.0], [539.138672, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-sorbosonic acid (delta mass: 120.0418 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328576", "EXTRACTSCAN": "7037", "SCANS": "7037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v00-4900000000-cca98e37a7d5a3aa47e8"}, "peaks": [[58.196201, 16.0], [59.013199, 180.0], [61.009701, 23.0], [62.189499, 18.0], [63.342201, 16.0], [65.244598, 20.0], [71.013298, 154.0], [72.786003, 20.0], [72.919296, 16.0], [73.0289, 29.0], [75.006104, 19.0], [75.008301, 791.0], [75.010498, 27.0], [78.985497, 38.0], [81.221001, 19.0], [86.271698, 17.0], [89.024101, 110.0], [93.034302, 81.0], [96.959801, 36.0], [101.0242, 141.0], [103.003502, 999.0], [104.007004, 50.0], [105.019203, 120.0], [115.003601, 64.0], [116.071602, 391.0], [119.034897, 219.0], [132.094803, 23.0], [133.014297, 161.0], [134.613602, 20.0], [135.0298, 142.0], [137.024307, 197.0], [149.480804, 19.0], [158.893295, 23.0], [163.0401, 21.0], [164.528198, 22.0], [173.045395, 30.0], [179.056503, 26.0], [181.390106, 17.0], [188.092896, 73.0], [190.958405, 18.0], [190.975494, 54.0], [191.056396, 22.0], [195.000397, 17.0], [198.046097, 52.0], [199.041901, 111.0], [209.067093, 27.0], [211.001297, 88.0], [237.735794, 19.0], [267.10849, 44.0], [278.125, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 306.0938 Da; putative annotation: N/A; putative formula: C9H10N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_16:scan:4849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328577", "EXTRACTSCAN": "7038", "SCANS": "7038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8908300000-d8e3eef7734ac489d2b5"}, "peaks": [[53.905102, 12.0], [57.033501, 119.0], [59.012699, 180.0], [61.987301, 201.0], [71.012703, 156.0], [73.028503, 58.0], [74.024002, 10.0], [83.012802, 43.0], [85.028702, 21.0], [85.275101, 14.0], [87.007599, 145.0], [89.023201, 344.0], [96.008301, 12.0], [99.043999, 121.0], [99.925102, 11.0], [101.023201, 321.0], [111.007698, 52.0], [112.984802, 19.0], [113.0233, 188.0], [115.919899, 11.0], [116.928001, 28.0], [119.033798, 158.0], [123.044403, 24.0], [125.0233, 81.0], [127.050301, 11.0], [128.034302, 42.0], [131.033707, 41.0], [141.018204, 11.0], [143.033707, 73.0], [149.044098, 36.0], [161.044495, 152.0], [179.055206, 231.0], [180.101501, 11.0], [221.066299, 19.0], [227.104004, 16.0], [242.078201, 14.0], [323.0979, 109.0], [340.983002, 17.0], [341.108185, 999.0], [342.112701, 67.0], [383.118591, 185.0], [384.121613, 16.0], [406.13269, 12.0], [423.150787, 33.0], [485.067413, 11.0], [485.149811, 498.0], [485.230194, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 308.2016 Da; putative annotation: N/A; putative formula: C17H29N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_18:scan:3533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328578", "EXTRACTSCAN": "7039", "SCANS": "7039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08j0-6913300000-7914e353f59653832699"}, "peaks": [[53.6903, 18.0], [55.2327, 18.0], [57.033401, 22.0], [59.012798, 101.0], [66.001602, 18.0], [70.043503, 19.0], [71.012901, 118.0], [72.991798, 30.0], [73.571297, 21.0], [75.007599, 121.0], [78.958, 175.0], [85.023102, 24.0], [85.028397, 333.0], [87.007401, 59.0], [89.023102, 75.0], [95.012901, 98.0], [96.968399, 25.0], [97.141296, 21.0], [99.007698, 164.0], [99.912498, 20.0], [103.001999, 59.0], [112.984299, 46.0], [113.0233, 999.0], [114.026299, 27.0], [115.002197, 30.0], [117.017502, 87.0], [128.033401, 34.0], [129.018005, 60.0], [149.919495, 26.0], [152.994705, 141.0], [157.013504, 29.0], [171.0056, 198.0], [173.900497, 23.0], [175.023407, 345.0], [176.027298, 26.0], [245.189896, 27.0], [289.180511, 211.0], [290.984802, 29.0], [306.174286, 30.0], [307.190613, 726.0], [308.193787, 59.0], [320.924896, 19.0], [391.186615, 67.0], [421.217712, 22.0], [446.490204, 23.0], [482.204803, 28.0], [482.995911, 25.0], [483.226013, 796.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 55.9895 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:3084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328579", "EXTRACTSCAN": "7040", "SCANS": "7040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6900000000-855c14eb62e8dc73204a"}, "peaks": [[84.973701, 999.0], [90.984299, 124.0], [92.048897, 79.0], [94.028297, 17.0], [96.0439, 174.0], [96.997398, 12.0], [97.027397, 13.0], [97.064301, 24.0], [98.005501, 36.0], [106.028702, 24.0], [108.043701, 17.0], [109.015602, 12.0], [110.023201, 106.0], [112.015198, 26.0], [120.044197, 13.0], [122.023102, 23.0], [122.060204, 19.0], [124.992599, 33.0], [136.039001, 30.0], [138.000702, 18.0], [138.054596, 32.0], [138.091003, 22.0], [140.015701, 14.0], [145.942093, 32.0], [150.018707, 18.0], [152.016296, 383.0], [164.107101, 11.0], [165.127594, 60.0], [182.027206, 968.0], [182.080902, 72.0], [182.117599, 25.0], [196.0065, 27.0], [209.118103, 15.0], [225.901703, 11.0], [226.017593, 26.0], [226.107193, 16.0], [226.1436, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P5H:scan:428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328580", "EXTRACTSCAN": "7041", "SCANS": "7041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-738ecc859eb4c42ce8b8"}, "peaks": [[51.104401, 13.0], [52.005798, 15.0], [53.180599, 17.0], [94.465897, 14.0], [108.021202, 36.0], [136.016006, 55.0], [137.024094, 999.0], [137.444901, 14.0], [154.946899, 17.0], [157.658401, 19.0], [173.459595, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (delta mass: 96.0278 Da; putative annotation: N/A; putative formula: N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:13371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328581", "EXTRACTSCAN": "7042", "SCANS": "7042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9830000000-83251e933d75b405e117"}, "peaks": [[58.061699, 55.0], [59.013, 658.0], [67.530098, 44.0], [71.0131, 504.0], [72.992302, 47.0], [73.028801, 84.0], [83.013298, 62.0], [85.029099, 75.0], [87.008102, 203.0], [89.023903, 999.0], [95.013496, 67.0], [99.008499, 40.0], [100.847702, 47.0], [101.024101, 832.0], [108.855797, 45.0], [110.771301, 42.0], [112.985603, 141.0], [113.0242, 470.0], [115.140999, 48.0], [119.034599, 199.0], [123.191399, 40.0], [125.0243, 174.0], [131.034698, 67.0], [143.034897, 120.0], [150.069107, 44.0], [157.086899, 64.0], [161.0457, 139.0], [174.333206, 42.0], [179.055893, 217.0], [180.511703, 47.0], [184.601395, 38.0], [203.056107, 66.0], [221.066696, 110.0], [234.760895, 42.0], [235.082703, 99.0], [253.092896, 80.0], [255.233002, 383.0], [256.236603, 51.0], [277.215607, 42.0], [293.572906, 54.0], [298.376587, 52.0], [308.485687, 50.0], [313.903809, 48.0], [397.13559, 82.0], [481.3573, 61.0], [524.124817, 53.0], [559.186584, 98.0], [611.801392, 52.0], [636.10199, 46.0], [790.349304, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 67.0637 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_15-01:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328582", "EXTRACTSCAN": "7043", "SCANS": "7043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-50d868701b411070d59a"}, "peaks": [[59.0131, 14.0], [69.033897, 14.0], [71.049599, 11.0], [85.003899, 11.0], [85.065399, 20.0], [102.948601, 22.0], [109.102203, 16.0], [115.040001, 11.0], [115.076401, 37.0], [128.0504, 23.0], [131.037704, 15.0], [132.045303, 15.0], [141.092102, 11.0], [144.045395, 304.0], [145.048599, 18.0], [146.061096, 847.0], [146.938797, 29.0], [147.064407, 46.0], [159.066299, 31.0], [170.1185, 23.0], [171.102707, 72.0], [172.040207, 31.0], [190.051102, 999.0], [191.054596, 78.0], [197.1185, 19.0], [212.033295, 26.0], [214.108597, 42.0], [215.129303, 13.0], [230.031097, 11.0], [257.114594, 122.0], [257.138885, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Nitro-L-tyrosine CollisionEnergy:102040 (delta mass: 173.9653 Da; putative annotation: N/A; putative formula: C4H3N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_C:scan:3287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328583", "EXTRACTSCAN": "7044", "SCANS": "7044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0940000000-eb7c63d627cffdfa01c3"}, "peaks": [[71.197098, 19.0], [118.028702, 15.0], [134.059601, 24.0], [136.039307, 131.0], [137.042694, 15.0], [151.026703, 14.0], [163.0504, 999.0], [164.034302, 37.0], [164.053802, 171.0], [181.061096, 456.0], [182.064697, 84.0], [208.024597, 31.0], [225.051407, 686.0], [226.054794, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 217.1767 Da; putative annotation: N/A; putative formula: C10H23N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_AAM_S1_W1:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328584", "EXTRACTSCAN": "7045", "SCANS": "7045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0950200000-fd7d57e1187770e12109"}, "peaks": [[123.031097, 54.0], [157.035995, 639.0], [157.106201, 61.0], [161.044403, 123.0], [192.101501, 999.0], [192.111496, 202.0], [193.070602, 135.0], [210.112701, 916.0], [212.104797, 283.0], [233.113602, 111.0], [427.199402, 301.0], [427.283508, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 207.8776 Da; putative annotation: N/A; putative formula: H7O-1P7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.902000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:5885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328585", "EXTRACTSCAN": "7046", "SCANS": "7046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4926000000-319bc5709bed01e64eda"}, "peaks": [[57.033001, 24.0], [59.009102, 12.0], [59.012299, 135.0], [71.012199, 40.0], [72.991402, 17.0], [74.0233, 22.0], [75.007202, 66.0], [78.957603, 11.0], [85.027901, 240.0], [87.007103, 23.0], [89.022797, 18.0], [92.926399, 29.0], [94.923203, 25.0], [95.012199, 114.0], [99.007004, 84.0], [103.001999, 60.0], [110.939201, 126.0], [112.936302, 122.0], [113.022697, 999.0], [113.905296, 12.0], [114.054398, 11.0], [115.001701, 35.0], [117.0177, 39.0], [124.006302, 12.0], [129.017395, 33.0], [134.045593, 39.0], [157.012695, 18.0], [175.022903, 368.0], [206.066193, 21.0], [217.001602, 12.0], [286.970886, 248.0], [288.967804, 239.0], [322.947815, 203.0], [324.944794, 603.0], [325.945007, 13.0], [346.92691, 27.0], [382.903015, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 292.1669 Da; putative annotation: N/A; putative formula: C11H25N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_E2:scan:1213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328586", "EXTRACTSCAN": "7047", "SCANS": "7047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02di-9520200000-47ccdece37e986b51234"}, "peaks": [[54.316799, 44.0], [56.536499, 39.0], [57.034302, 80.0], [59.013599, 208.0], [71.013702, 241.0], [71.8983, 49.0], [75.008904, 171.0], [79.957298, 829.0], [85.029503, 473.0], [87.008698, 85.0], [89.0243, 40.0], [90.232903, 40.0], [95.013603, 167.0], [96.959801, 54.0], [99.0084, 177.0], [113.024399, 999.0], [117.018997, 54.0], [122.037201, 234.0], [135.045105, 91.0], [175.025208, 367.0], [224.5345, 42.0], [247.171097, 102.0], [290.152588, 67.0], [291.159393, 507.0], [386.273987, 48.0], [421.258789, 90.0], [467.182587, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 212.1422 Da; putative annotation: N/A; putative formula: C13H16N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:2400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328587", "EXTRACTSCAN": "7048", "SCANS": "7048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0706-2932000000-567dc657c3ef42d159f1"}, "peaks": [[50.4482, 59.0], [54.156502, 57.0], [66.892601, 55.0], [74.023499, 212.0], [79.230202, 54.0], [86.023697, 122.0], [97.677498, 66.0], [99.055199, 172.0], [127.0504, 75.0], [128.034195, 678.0], [143.045395, 999.0], [146.045303, 120.0], [160.006699, 338.0], [167.046906, 83.0], [168.536896, 66.0], [177.033203, 132.0], [179.045898, 255.0], [210.088394, 176.0], [225.065994, 107.0], [254.077698, 252.0], [272.058105, 65.0], [272.088287, 319.0], [306.075897, 658.0], [477.321594, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2S,3S)-3,5,7-trihydroxy-6-methyl-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one (delta mass: 334.0631 Da; putative annotation: N/A; putative formula: C8H14N8O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_GE6_01_3045:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328588", "EXTRACTSCAN": "7049", "SCANS": "7049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0902000000-639a833a5958369d9caf"}, "peaks": [[132.027206, 12.0], [137.024399, 19.0], [138.028503, 16.0], [139.037796, 183.0], [164.044907, 12.0], [165.019608, 109.0], [166.026398, 34.0], [167.034195, 113.0], [175.003494, 141.0], [176.007004, 12.0], [183.0392, 13.0], [191.034805, 91.0], [193.013504, 999.0], [194.020706, 10.0], [195.026199, 33.0], [204.040695, 12.0], [209.054794, 11.0], [215.037399, 20.0], [227.068893, 11.0], [229.050095, 24.0], [243.062302, 13.0], [271.062286, 74.0], [289.076904, 11.0], [305.0672, 20.0], [315.052094, 175.0], [333.059296, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 347.2103 Da; putative annotation: N/A; putative formula: C13H29N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328589", "EXTRACTSCAN": "7050", "SCANS": "7050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-5905030000-eddc3dec7ade12a361cd"}, "peaks": [[58.028301, 36.0], [58.900501, 16.0], [59.013599, 112.0], [62.3834, 17.0], [71.013603, 62.0], [75.008698, 116.0], [85.029503, 233.0], [87.0084, 60.0], [89.0242, 24.0], [92.0625, 25.0], [95.013496, 95.0], [97.029404, 60.0], [97.186699, 19.0], [99.008598, 107.0], [103.003502, 85.0], [113.016197, 35.0], [113.024399, 983.0], [113.030602, 16.0], [113.032501, 27.0], [114.027496, 19.0], [115.0037, 39.0], [117.019302, 88.0], [124.223297, 19.0], [127.827202, 20.0], [129.018799, 41.0], [157.014404, 34.0], [175.024506, 359.0], [313.072693, 20.0], [336.025787, 22.0], [346.202393, 999.0], [398.450104, 21.0], [522.234619, 708.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 163.0302 Da; putative annotation: N/A; putative formula: C5H9NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328590", "EXTRACTSCAN": "7051", "SCANS": "7051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-64cc4567b0579aae38f5"}, "peaks": [[59.013401, 171.0], [60.230499, 46.0], [67.449303, 46.0], [71.013603, 294.0], [71.061501, 55.0], [73.029297, 256.0], [83.013603, 90.0], [89.0243, 508.0], [92.062798, 110.0], [97.029404, 197.0], [101.0243, 659.0], [105.929497, 57.0], [106.834, 58.0], [113.023903, 141.0], [115.040001, 73.0], [115.681702, 64.0], [119.034897, 329.0], [119.976097, 96.0], [133.992004, 97.0], [143.034897, 224.0], [160.061295, 845.0], [161.045395, 999.0], [161.064804, 171.0], [162.022995, 727.0], [162.066193, 242.0], [179.056107, 531.0], [179.389999, 66.0], [221.066696, 521.0], [222.981903, 63.0], [263.077393, 119.0], [360.210205, 59.0], [504.122192, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 380.0736 Da; putative annotation: N/A; putative formula: C30H8N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "592.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328591", "EXTRACTSCAN": "7052", "SCANS": "7052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-5cfe860401b1765f3a6f"}, "peaks": [[79.9571, 33.0], [80.964897, 24.0], [113.024597, 14.0], [181.050293, 11.0], [212.002396, 999.0], [213.998505, 22.0], [233.985107, 30.0], [357.028595, 14.0], [410.017792, 14.0], [416.042389, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-palmitoyl-D-erythro-sphinganine (delta mass: 32.9919 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.512000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_47.1:scan:2792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328592", "EXTRACTSCAN": "7053", "SCANS": "7053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0080390000-5e5b6441325387f4f893"}, "peaks": [[237.221405, 171.0], [239.236603, 98.0], [253.254196, 74.0], [254.248398, 38.0], [255.229202, 79.0], [268.258698, 28.0], [279.38031, 30.0], [280.263306, 643.0], [296.258606, 50.0], [357.222687, 22.0], [358.2211, 27.0], [358.244598, 15.0], [375.247894, 16.0], [376.243713, 13.0], [393.229004, 15.0], [463.262085, 35.0], [480.293213, 24.0], [480.316895, 33.0], [481.298096, 136.0], [488.486603, 12.0], [490.500092, 239.0], [502.501892, 12.0], [506.495209, 202.0], [506.536407, 16.0], [520.510986, 37.0], [538.517578, 999.0], [571.371826, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 492.2001 Da; putative annotation: N/A; putative formula: C28H33N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_G9:scan:768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328593", "EXTRACTSCAN": "7054", "SCANS": "7054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1009-9701110000-f6007c906868d22ff1ab"}, "peaks": [[57.980499, 116.0], [59.013302, 999.0], [65.005302, 140.0], [66.658302, 125.0], [71.013199, 672.0], [72.979897, 152.0], [73.029099, 143.0], [85.029297, 193.0], [87.008698, 175.0], [89.0242, 582.0], [91.917099, 194.0], [101.0243, 842.0], [113.024696, 479.0], [114.7677, 138.0], [116.127098, 160.0], [119.034897, 332.0], [138.032196, 355.0], [153.055893, 696.0], [203.072906, 166.0], [340.414612, 172.0], [355.120087, 252.0], [419.170807, 571.0], [544.794006, 181.0], [581.220276, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 59.9469 Da; putative annotation: N/A; putative formula: CO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:15921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328594", "EXTRACTSCAN": "7055", "SCANS": "7055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0309000000-5c034c468825d333b996"}, "peaks": [[183.011597, 337.0], [184.0159, 31.0], [185.007996, 96.0], [239.074097, 27.0], [325.184509, 999.0], [327.187408, 205.0], [327.208313, 10.0], [385.154388, 34.0], [385.260986, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 146.057 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328595", "EXTRACTSCAN": "7056", "SCANS": "7056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-2901000000-c5da38fc1378ed646bae"}, "peaks": [[51.071201, 55.0], [59.0135, 62.0], [62.303101, 57.0], [68.363403, 63.0], [71.013702, 91.0], [85.029297, 198.0], [95.013397, 82.0], [96.852501, 69.0], [100.985397, 72.0], [101.060501, 112.0], [103.003601, 119.0], [113.024399, 897.0], [129.019897, 89.0], [133.013306, 71.0], [142.075897, 64.0], [145.050598, 999.0], [175.024994, 171.0], [193.035904, 315.0], [199.011505, 71.0], [320.93631, 268.0], [321.083588, 161.0], [321.117798, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 152.1868 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_AX5T2:scan:603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328596", "EXTRACTSCAN": "7057", "SCANS": "7057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0191000000-aad3c13dafd241d7d2a7"}, "peaks": [[79.957603, 37.0], [80.965401, 46.0], [124.007401, 24.0], [132.045593, 84.0], [154.061707, 55.0], [212.002396, 999.0], [318.07489, 23.0], [320.106201, 41.0], [364.047394, 47.0], [364.06189, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 558.2575 Da; putative annotation: N/A; putative formula: C29H38N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328597", "EXTRACTSCAN": "7058", "SCANS": "7058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-aaf391c2bf247b571b37"}, "peaks": [[82.952599, 14.0], [86.859299, 14.0], [87.007103, 63.0], [88.495598, 13.0], [91.942802, 36.0], [93.033096, 478.0], [100.291, 12.0], [114.770798, 13.0], [135.043793, 745.0], [137.023102, 999.0], [163.038803, 58.0], [178.843002, 13.0], [179.033905, 702.0], [207.029099, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 732.4429 Da; putative annotation: N/A; putative formula: C38H72N2O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.473000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328598", "EXTRACTSCAN": "7059", "SCANS": "7059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1960000000-c1f153b998fe6b29bc61"}, "peaks": [[80.507301, 14.0], [81.170799, 13.0], [87.007202, 56.0], [91.943703, 30.0], [93.033096, 304.0], [118.041199, 18.0], [119.048897, 66.0], [121.028099, 67.0], [132.519806, 14.0], [133.028, 22.0], [135.043793, 490.0], [137.022995, 713.0], [138.723495, 14.0], [157.025497, 24.0], [159.005005, 58.0], [161.023102, 54.0], [163.038498, 73.0], [177.015793, 115.0], [179.033905, 577.0], [185.020996, 216.0], [203.031799, 334.0], [207.029099, 290.0], [229.0112, 999.0], [247.0224, 126.0], [263.808685, 15.0], [266.793213, 21.0], [269.205902, 15.0], [763.930481, 17.0], [892.81897, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 44.0414 Da; putative annotation: N/A; putative formula: CH4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:10642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328599", "EXTRACTSCAN": "7060", "SCANS": "7060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9520000000-f086b0a5f60cad02e3fb"}, "peaks": [[51.050701, 27.0], [57.033901, 43.0], [59.013302, 999.0], [60.016602, 36.0], [60.897499, 27.0], [61.823898, 25.0], [69.007004, 30.0], [71.013397, 202.0], [84.564796, 29.0], [85.029198, 49.0], [85.603104, 31.0], [89.0242, 298.0], [97.029198, 41.0], [110.193497, 36.0], [113.024498, 80.0], [119.035202, 53.0], [119.740997, 40.0], [125.319397, 32.0], [129.019501, 49.0], [156.518402, 34.0], [161.0457, 65.0], [172.100296, 37.0], [178.123596, 47.0], [179.056198, 298.0], [179.107803, 328.0], [180.110992, 45.0], [205.086899, 58.0], [215.507706, 36.0], [222.675995, 34.0], [223.097504, 243.0], [223.134399, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piroxicam (delta mass: 362.2102 Da; putative annotation: N/A; putative formula: C22H34S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "692.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_8NEG:scan:5346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328600", "EXTRACTSCAN": "7061", "SCANS": "7061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ls-0946000000-fc824ce228b26e9475b0"}, "peaks": [[51.611198, 14.0], [60.557701, 20.0], [61.401901, 16.0], [68.411201, 14.0], [82.698196, 15.0], [93.046501, 54.0], [119.051201, 49.0], [120.526497, 15.0], [124.945999, 16.0], [125.007896, 27.0], [131.038803, 213.0], [146.0625, 745.0], [147.045593, 26.0], [148.053299, 18.0], [162.068695, 79.0], [168.998093, 103.0], [173.474792, 61.0], [192.014603, 55.0], [210.025299, 174.0], [245.622101, 17.0], [266.096191, 543.0], [330.058685, 999.0], [410.467896, 16.0], [456.696991, 17.0], [469.862091, 17.0], [508.972595, 16.0], [641.201782, 17.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,6-DIHYDROURACIL\"\" (delta mass: 116.0454 Da; putative annotation: N/A; putative formula: CH4N6O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_3:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328601", "EXTRACTSCAN": "7062", "SCANS": "7062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2900000000-74585be34bf8c6651c47"}, "peaks": [[59.014599, 62.0], [61.987701, 42.0], [65.015297, 87.0], [71.012901, 68.0], [73.040001, 81.0], [83.025703, 246.0], [84.008301, 25.0], [84.046303, 49.0], [85.041, 50.0], [97.044296, 186.0], [99.021797, 134.0], [111.0569, 99.0], [112.029099, 713.0], [113.035896, 802.0], [121.063599, 59.0], [125.033897, 482.0], [139.047195, 32.0], [141.065506, 704.0], [167.045395, 70.0], [185.056793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:1534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328602", "EXTRACTSCAN": "7063", "SCANS": "7063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1209000000-e9393b7baab38a3760e8"}, "peaks": [[59.012199, 417.0], [108.0205, 11.0], [121.028198, 67.0], [122.036201, 27.0], [137.059692, 34.0], [145.063995, 12.0], [146.960205, 26.0], [147.0439, 38.0], [149.059692, 45.0], [161.060501, 14.0], [163.075806, 111.0], [165.054993, 51.0], [174.9552, 96.0], [191.107193, 64.0], [205.086502, 21.0], [207.102798, 57.0], [295.133789, 23.0], [304.914703, 17.0], [313.144806, 999.0], [331.155304, 305.0], [373.165894, 638.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spiculisporic acid (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:3080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328603", "EXTRACTSCAN": "7064", "SCANS": "7064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05p9-0193000000-9fed3eaeab4bf2355210"}, "peaks": [[59.012402, 15.0], [101.023102, 16.0], [102.947502, 21.0], [112.984703, 11.0], [124.015198, 75.0], [145.013107, 53.0], [146.937302, 57.0], [190.927399, 68.0], [211.205902, 24.0], [221.190399, 71.0], [239.201401, 999.0], [255.196396, 231.0], [265.180695, 980.0], [283.191406, 328.0], [289.140503, 10.0], [291.157898, 10.0], [305.173309, 305.0], [327.181091, 690.0], [351.166412, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 318.2196 Da; putative annotation: N/A; putative formula: C20H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:7325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328604", "EXTRACTSCAN": "7065", "SCANS": "7065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9417000000-19420cc1d4b861210b61"}, "peaks": [[57.033199, 41.0], [59.012501, 162.0], [60.5485, 22.0], [62.114498, 22.0], [71.012398, 115.0], [75.007301, 127.0], [77.488197, 22.0], [83.8013, 30.0], [85.028099, 363.0], [87.0075, 32.0], [89.023102, 27.0], [91.805199, 41.0], [95.012497, 79.0], [99.007301, 109.0], [103.002502, 33.0], [103.5802, 27.0], [105.323997, 28.0], [113.023003, 284.0], [117.018097, 53.0], [129.0186, 28.0], [132.761505, 25.0], [139.311996, 30.0], [174.408798, 28.0], [175.024399, 54.0], [240.788803, 27.0], [295.648102, 28.0], [299.202087, 192.0], [317.177307, 32.0], [317.2117, 999.0], [493.2323, 38.0], [493.286285, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 283.1969 Da; putative annotation: N/A; putative formula: C16H29NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:7484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328605", "EXTRACTSCAN": "7066", "SCANS": "7066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01y9-9500000000-3429e9719ce63d445893"}, "peaks": [[59.012402, 492.0], [59.818001, 97.0], [67.872299, 113.0], [68.433701, 106.0], [71.012299, 402.0], [72.991699, 320.0], [73.028099, 113.0], [75.007202, 209.0], [76.021202, 462.0], [79.017601, 102.0], [85.028, 999.0], [89.023201, 146.0], [95.012398, 208.0], [99.007401, 185.0], [101.023003, 226.0], [103.002098, 258.0], [104.374001, 100.0], [112.849701, 125.0], [113.023003, 885.0], [117.018501, 121.0], [131.033707, 140.0], [142.069794, 124.0], [150.272202, 103.0], [193.034607, 448.0], [202.082108, 119.0], [470.987488, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 534.1008 Da; putative annotation: N/A; putative formula: C30H22N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SIR24c:scan:6370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328606", "EXTRACTSCAN": "7067", "SCANS": "7067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5900000000-70346946990d685b9d15"}, "peaks": [[55.0173, 13.0], [57.033001, 78.0], [58.036098, 16.0], [59.0121, 22.0], [71.0121, 28.0], [72.991402, 23.0], [83.0121, 15.0], [84.019897, 38.0], [85.027802, 999.0], [86.031097, 147.0], [87.007004, 14.0], [87.031898, 44.0], [92.191399, 22.0], [101.022903, 20.0], [103.002098, 21.0], [111.007202, 730.0], [115.002403, 15.0], [129.017899, 164.0], [129.027695, 11.0], [130.021301, 21.0], [134.035797, 10.0], [135.043503, 14.0], [147.028503, 91.0], [148.031906, 18.0], [154.997192, 148.0], [173.007904, 495.0], [175.038803, 27.0], [179.0336, 44.0], [191.000595, 12.0], [191.0186, 499.0], [192.022095, 60.0], [193.022995, 51.0], [193.049301, 62.0], [194.053299, 23.0], [195.055496, 10.0], [209.029495, 142.0], [337.092407, 15.0], [338.097107, 11.0], [353.052307, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Ser (delta mass: 44.0265 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0005_MX746106_negBA_48-048:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328607", "EXTRACTSCAN": "7068", "SCANS": "7068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-89aed8f32d3328b9d725"}, "peaks": [[58.031399, 59.0], [74.0271, 306.0], [87.055099, 179.0], [99.061699, 172.0], [113.033897, 102.0], [115.050903, 21.0], [131.047806, 999.0], [143.0439, 69.0], [161.057907, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 510.283 Da; putative annotation: N/A; putative formula: C27H42O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:11830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328608", "EXTRACTSCAN": "7069", "SCANS": "7069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbl-9710000000-c41acbd55b8238972fd0"}, "peaks": [[52.139801, 140.0], [52.6035, 96.0], [53.479698, 99.0], [55.101501, 99.0], [56.805401, 103.0], [57.484402, 104.0], [59.0131, 999.0], [71.013199, 865.0], [73.028801, 209.0], [78.1651, 141.0], [85.028999, 156.0], [89.024002, 707.0], [91.913803, 213.0], [101.024101, 798.0], [108.713303, 130.0], [109.490196, 120.0], [110.002502, 136.0], [112.985603, 368.0], [113.024399, 367.0], [126.292999, 115.0], [131.034897, 441.0], [149.045105, 190.0], [174.955994, 140.0], [188.514404, 126.0], [191.056, 418.0], [193.338501, 122.0], [205.086899, 205.0], [212.6474, 135.0], [216.457703, 127.0], [319.762299, 140.0], [327.125214, 186.0], [472.505188, 170.0], [565.06012, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 77.9868 Da; putative annotation: N/A; putative formula: CH3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_pool_0:scan:4428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328609", "EXTRACTSCAN": "7070", "SCANS": "7070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0296-3529300000-930565edd94ffb98a163"}, "peaks": [[59.012798, 96.0], [63.370998, 17.0], [65.614197, 18.0], [68.0186, 18.0], [68.994797, 31.0], [71.012802, 70.0], [73.028503, 43.0], [74.023399, 33.0], [87.007896, 39.0], [89.0233, 204.0], [101.023003, 128.0], [112.984398, 192.0], [113.023201, 140.0], [119.033897, 87.0], [123.0317, 31.0], [125.023804, 21.0], [131.034393, 26.0], [143.034302, 47.0], [161.044098, 112.0], [164.070297, 34.0], [179.055298, 121.0], [199.071701, 26.0], [210.959305, 19.0], [212.0746, 187.0], [212.360504, 18.0], [213.077896, 34.0], [213.160095, 48.0], [250.160904, 18.0], [255.006393, 31.0], [257.041901, 28.0], [257.1474, 21.0], [314.987213, 22.0], [323.096893, 99.0], [341.108185, 999.0], [342.111603, 72.0], [375.174103, 25.0], [379.936615, 19.0], [383.119293, 283.0], [418.108704, 51.0], [419.095612, 537.0], [419.151489, 30.0], [419.198303, 27.0], [419.25531, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 170.0561 Da; putative annotation: N/A; putative formula: C12H10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_AAM_S2_W1:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328610", "EXTRACTSCAN": "7071", "SCANS": "7071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-0900000000-72f3ead0df97746d11ba"}, "peaks": [[58.0284, 34.0], [61.990101, 139.0], [91.054199, 484.0], [107.039101, 91.0], [121.054802, 146.0], [122.061203, 536.0], [123.065804, 880.0], [135.0466, 51.0], [136.036499, 154.0], [150.052994, 999.0], [151.059998, 921.0], [166.054199, 341.0], [167.056793, 627.0], [168.064804, 943.0], [169.047501, 258.0], [169.070206, 659.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 57.9585 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:36_OS6_M_SAMPLE_Env_C12_Neg:scan:2138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328611", "EXTRACTSCAN": "7072", "SCANS": "7072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-8940000000-0daa1ac99f06e9d3625c"}, "peaks": [[74.960403, 999.0], [77.887398, 16.0], [80.049103, 22.0], [81.033096, 41.0], [82.028297, 367.0], [83.049004, 16.0], [84.0439, 39.0], [85.028099, 44.0], [92.049004, 109.0], [94.028397, 87.0], [98.960403, 220.0], [100.976196, 71.0], [107.036301, 37.0], [108.043999, 716.0], [109.028, 18.0], [110.023102, 25.0], [110.059898, 33.0], [112.038902, 180.0], [119.926598, 15.0], [124.038902, 55.0], [126.054802, 35.0], [136.039001, 824.0], [137.542404, 15.0], [182.117004, 22.0], [184.875305, 32.0], [198.039597, 87.0], [202.885406, 35.0], [207.929504, 15.0], [217.849106, 20.0], [219.844894, 951.0], [237.895996, 16.0], [255.823303, 30.0], [255.998795, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 390.3155 Da; putative annotation: N/A; putative formula: C18H44N6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:5565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328612", "EXTRACTSCAN": "7073", "SCANS": "7073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-7904000000-1ab0275a0e03f155c803"}, "peaks": [[57.033001, 18.0], [59.012402, 168.0], [71.012497, 82.0], [72.991699, 44.0], [75.007301, 178.0], [78.957603, 16.0], [85.028503, 387.0], [87.007401, 78.0], [89.023201, 62.0], [92.660896, 39.0], [95.012398, 128.0], [99.007797, 194.0], [103.002502, 73.0], [111.007202, 13.0], [113.023201, 999.0], [113.029999, 10.0], [115.001999, 46.0], [117.017899, 139.0], [129.017395, 71.0], [157.012894, 39.0], [172.039795, 68.0], [172.957901, 12.0], [173.044296, 14.0], [173.613495, 10.0], [175.023804, 119.0], [256.570709, 10.0], [330.081085, 11.0], [368.36441, 11.0], [389.30661, 743.0], [391.287811, 20.0], [518.256714, 12.0], [565.331177, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutamine (delta mass: 67.9863 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN12d:scan:1530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328613", "EXTRACTSCAN": "7074", "SCANS": "7074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-f8f7f6868ab12134a0fb"}, "peaks": [[61.986698, 11.0], [101.070297, 10.0], [109.0392, 22.0], [125.033897, 29.0], [127.049698, 188.0], [128.033707, 69.0], [128.958099, 13.0], [145.060394, 999.0], [145.096893, 18.0], [168.014008, 141.0], [196.009003, 91.0], [212.999298, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 292.0656 Da; putative annotation: N/A; putative formula: C8H12N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G1_4-:scan:4258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328614", "EXTRACTSCAN": "7075", "SCANS": "7075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0619000000-a6b5d3198d2cc0675105"}, "peaks": [[78.136101, 12.0], [90.864502, 11.0], [119.050598, 35.0], [122.560303, 10.0], [126.055603, 21.0], [128.035995, 36.0], [155.207901, 12.0], [170.005096, 21.0], [183.011398, 510.0], [184.020706, 45.0], [197.028305, 41.0], [213.087997, 13.0], [273.057495, 10.0], [291.067596, 95.0], [325.1828, 999.0], [326.185791, 45.0], [339.208893, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 82.094 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:5180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328615", "EXTRACTSCAN": "7076", "SCANS": "7076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2290000000-eb50f897a02be2192ceb"}, "peaks": [[71.012299, 23.0], [79.955803, 100.0], [80.9636, 131.0], [101.022797, 14.0], [113.022598, 14.0], [131.035904, 90.0], [132.043701, 97.0], [161.043701, 17.0], [174.054306, 18.0], [212.000397, 999.0], [213.003494, 41.0], [294.039612, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 43.9906 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:1197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328616", "EXTRACTSCAN": "7077", "SCANS": "7077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-7e2b8010c4d575ad4303"}, "peaks": [[68.9944, 72.0], [123.033302, 480.0], [136.114105, 202.0], [148.039597, 70.0], [149.049103, 141.0], [149.062302, 70.0], [163.0616, 147.0], [192.104706, 999.0], [210.111099, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 628.2006 Da; putative annotation: N/A; putative formula: C34H28N8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328617", "EXTRACTSCAN": "7078", "SCANS": "7078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8920800000-bc1374b43f49bbbb9f4a"}, "peaks": [[58.005402, 17.0], [59.013199, 127.0], [68.997704, 15.0], [69.034103, 58.0], [71.013397, 192.0], [72.992699, 24.0], [85.029099, 16.0], [87.008598, 22.0], [89.0242, 420.0], [99.008698, 14.0], [101.024399, 198.0], [113.024399, 115.0], [119.035004, 197.0], [121.029602, 44.0], [127.039902, 14.0], [131.035095, 22.0], [143.035004, 49.0], [149.0457, 17.0], [153.055496, 14.0], [161.045395, 50.0], [179.056198, 262.0], [179.070404, 12.0], [197.081894, 16.0], [223.061203, 238.0], [359.134796, 14.0], [371.0979, 13.0], [403.124695, 999.0], [807.257812, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 552.3144 Da; putative annotation: N/A; putative formula: C26H48O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328618", "EXTRACTSCAN": "7079", "SCANS": "7079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9800014000-ccdf0fb02976847a07d5"}, "peaks": [[59.013, 529.0], [71.013199, 644.0], [73.028801, 76.0], [85.028999, 198.0], [89.024002, 484.0], [101.024101, 496.0], [113.024902, 217.0], [115.668404, 83.0], [119.035004, 260.0], [126.990601, 80.0], [143.0345, 122.0], [161.045197, 118.0], [171.177094, 90.0], [179.056595, 332.0], [221.066696, 109.0], [288.696991, 93.0], [509.296112, 286.0], [671.351196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 48.0276 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:5931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328619", "EXTRACTSCAN": "7080", "SCANS": "7080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0900000000-2dc3d691b4b36d8c2dd7"}, "peaks": [[79.018501, 15.0], [108.021698, 12.0], [109.029404, 35.0], [120.021797, 27.0], [123.045197, 26.0], [125.0243, 11.0], [138.032196, 14.0], [139.0401, 62.0], [144.066605, 24.0], [148.016602, 481.0], [149.019608, 34.0], [153.055695, 538.0], [154.059097, 58.0], [163.0401, 995.0], [164.043503, 112.0], [166.026993, 49.0], [169.014206, 12.0], [181.050598, 999.0], [182.053894, 126.0], [196.037704, 54.0], [211.061096, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1687_Naive_plus_ABX_spleen_P79_1_20200814223540:scan:485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328620", "EXTRACTSCAN": "7081", "SCANS": "7081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-ba8514d30442158fddfb"}, "peaks": [[52.916302, 13.0], [53.769901, 14.0], [56.0509, 12.0], [60.0811, 13.0], [89.492599, 13.0], [101.617302, 15.0], [121.5205, 13.0], [127.8601, 12.0], [132.044907, 117.0], [133.0289, 30.0], [159.032104, 97.0], [160.039597, 999.0], [160.050598, 21.0], [181.749496, 14.0], [186.065094, 16.0], [188.034805, 321.0], [206.045502, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coniferyl alcohol (delta mass: 282.0947 Da; putative annotation: N/A; putative formula: C8H6N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_GA9_01_8206:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328621", "EXTRACTSCAN": "7082", "SCANS": "7082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-11733ec24dd93e349da4"}, "peaks": [[87.866798, 23.0], [146.038803, 100.0], [160.013794, 48.0], [161.0634, 44.0], [163.044601, 54.0], [164.0457, 268.0], [179.071899, 999.0], [461.160492, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 313.1687 Da; putative annotation: N/A; putative formula: C12H23N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_69NEG:scan:5367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328622", "EXTRACTSCAN": "7083", "SCANS": "7083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-5743900000-6d5317b0a002bac831e4"}, "peaks": [[51.987701, 32.0], [52.011902, 31.0], [58.857101, 29.0], [66.8731, 31.0], [70.754402, 31.0], [71.013901, 34.0], [75.008904, 41.0], [85.029999, 473.0], [86.387199, 30.0], [87.009102, 42.0], [95.014503, 143.0], [99.009499, 145.0], [101.762299, 31.0], [103.004204, 44.0], [111.294296, 28.0], [113.025101, 873.0], [115.004303, 46.0], [117.019897, 62.0], [127.871002, 79.0], [175.026199, 145.0], [186.593597, 31.0], [296.131592, 80.0], [297.139313, 703.0], [312.162903, 624.0], [410.901306, 33.0], [416.060699, 41.0], [456.075195, 365.0], [488.066895, 107.0], [488.104889, 152.0], [488.196503, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 504.1689 Da; putative annotation: N/A; putative formula: C24H32N4O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328623", "EXTRACTSCAN": "7084", "SCANS": "7084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-2900030000-9cd5b4c890395267ae08"}, "peaks": [[59.013901, 77.0], [71.012901, 85.0], [71.013496, 129.0], [71.014099, 125.0], [71.014603, 79.0], [89.022301, 107.0], [89.023102, 217.0], [89.023903, 334.0], [89.024696, 333.0], [89.025497, 214.0], [89.026299, 103.0], [101.022903, 123.0], [101.023903, 181.0], [101.024902, 167.0], [101.025803, 104.0], [113.023201, 116.0], [113.024399, 148.0], [113.025497, 113.0], [119.033798, 101.0], [119.035004, 124.0], [119.036301, 92.0], [143.033295, 78.0], [143.034897, 99.0], [161.041397, 77.0], [161.043396, 138.0], [161.045303, 190.0], [161.047195, 158.0], [161.049194, 94.0], [179.049103, 148.0], [179.051407, 438.0], [179.053604, 758.0], [179.055893, 999.0], [179.058197, 791.0], [179.060501, 465.0], [179.062698, 156.0], [221.060593, 91.0], [221.063705, 152.0], [221.066803, 186.0], [221.069901, 138.0], [221.072998, 78.0], [341.100586, 92.0], [341.106598, 137.0], [341.112488, 128.0], [341.1185, 80.0], [503.134308, 165.0], [503.144989, 355.0], [503.155701, 559.0], [503.166412, 579.0], [503.177185, 381.0], [503.187805, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 126.0079 Da; putative annotation: N/A; putative formula: C5H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:1924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328624", "EXTRACTSCAN": "7085", "SCANS": "7085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9810000000-c999a42ba423b368922c"}, "peaks": [[50.326302, 91.0], [59.013599, 466.0], [66.935204, 92.0], [67.811996, 618.0], [67.816803, 246.0], [71.013199, 434.0], [89.024002, 948.0], [101.023903, 184.0], [113.024002, 117.0], [116.928398, 999.0], [118.9263, 177.0], [119.034897, 102.0], [129.018799, 186.0], [131.034195, 164.0], [145.061096, 166.0], [149.0448, 207.0], [169.451004, 113.0], [173.026505, 135.0], [174.007004, 137.0], [195.050095, 144.0], [229.049301, 138.0], [274.878693, 155.0], [275.080292, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 214.0837 Da; putative annotation: N/A; putative formula: C10H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328625", "EXTRACTSCAN": "7086", "SCANS": "7086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-7925000000-5a5755a4a4a09d6324bc"}, "peaks": [[59.012501, 616.0], [60.975399, 87.0], [64.910301, 91.0], [71.012497, 626.0], [72.113998, 85.0], [72.9916, 116.0], [85.028198, 161.0], [88.766296, 91.0], [89.023003, 121.0], [95.012604, 98.0], [101.022903, 330.0], [111.007202, 151.0], [113.023003, 117.0], [119.033997, 119.0], [119.048698, 174.0], [127.351601, 103.0], [139.074005, 148.0], [145.944, 94.0], [148.551697, 84.0], [149.022507, 105.0], [150.030807, 142.0], [151.0755, 102.0], [156.492706, 97.0], [181.070404, 308.0], [195.049194, 222.0], [199.303101, 97.0], [213.076706, 212.0], [213.725998, 88.0], [221.741394, 99.0], [248.638504, 98.0], [271.060913, 189.0], [282.07489, 99.0], [301.107086, 195.0], [370.348694, 101.0], [393.046692, 231.0], [393.14151, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 104.0004 Da; putative annotation: N/A; putative formula: C5N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P28_NEG:scan:3251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328626", "EXTRACTSCAN": "7087", "SCANS": "7087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-6960000000-8369e21996c34b3f5bc2"}, "peaks": [[52.452, 90.0], [55.7365, 87.0], [63.742599, 101.0], [69.288803, 99.0], [70.127701, 99.0], [72.114098, 102.0], [73.450104, 93.0], [74.132896, 104.0], [79.955902, 205.0], [81.4478, 114.0], [84.703697, 92.0], [122.031403, 205.0], [130.620407, 95.0], [143.978302, 277.0], [144.981598, 469.0], [159.002502, 127.0], [160.005096, 369.0], [184.000198, 180.0], [202.992294, 116.0], [203.995193, 999.0], [247.985107, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:4 (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.538000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-3_Neg_high:scan:6249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328627", "EXTRACTSCAN": "7088", "SCANS": "7088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0021000090-8c1e07d1466ef713a5c2"}, "peaks": [[98.393997, 21.0], [152.993805, 29.0], [152.994797, 34.0], [152.995804, 23.0], [222.998596, 26.0], [223.000397, 30.0], [223.002197, 22.0], [241.005997, 50.0], [241.007996, 93.0], [241.009995, 133.0], [241.011993, 118.0], [241.014008, 71.0], [241.016006, 29.0], [283.254913, 20.0], [283.257385, 63.0], [283.26001, 113.0], [283.262512, 154.0], [283.265106, 129.0], [283.2677, 77.0], [283.270203, 29.0], [297.037292, 21.0], [303.224701, 63.0], [303.227509, 124.0], [303.230286, 186.0], [303.233185, 177.0], [303.235992, 111.0], [303.2388, 50.0], [419.245697, 43.0], [419.250397, 73.0], [419.255005, 92.0], [419.259613, 69.0], [419.264191, 39.0], [581.292297, 45.0], [581.299927, 74.0], [581.307373, 90.0], [581.31488, 66.0], [581.322388, 36.0], [599.312378, 22.0], [599.320312, 23.0], [885.460999, 22.0], [885.47522, 26.0], [885.489319, 56.0], [885.503479, 178.0], [885.517578, 481.0], [885.531799, 806.0], [885.545898, 999.0], [885.56012, 746.0], [885.574219, 424.0], [885.588318, 132.0], [885.602478, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 214.1212 Da; putative annotation: N/A; putative formula: C12H22O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328628", "EXTRACTSCAN": "7089", "SCANS": "7089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-055o-3914010000-e9a58f433c2a4bfc8629"}, "peaks": [[59.012402, 132.0], [66.434601, 78.0], [71.012497, 602.0], [76.234596, 62.0], [85.028, 144.0], [86.275803, 74.0], [87.007599, 146.0], [87.709602, 63.0], [89.023003, 633.0], [101.023201, 514.0], [109.047501, 67.0], [113.023003, 300.0], [119.033699, 233.0], [122.1717, 69.0], [133.433197, 75.0], [138.049194, 80.0], [142.642303, 77.0], [145.0495, 113.0], [161.044907, 171.0], [163.059998, 249.0], [171.138199, 86.0], [179.055099, 205.0], [181.070694, 281.0], [183.102005, 913.0], [185.117096, 507.0], [197.117401, 266.0], [199.133698, 239.0], [205.071701, 128.0], [225.112503, 253.0], [227.128799, 169.0], [323.096405, 169.0], [325.114105, 999.0], [341.108704, 396.0], [343.124603, 862.0], [450.870789, 85.0], [509.225189, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 359.7766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "538.833000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328629", "EXTRACTSCAN": "7090", "SCANS": "7090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054t-6923000000-76cc597caacbde983607"}, "peaks": [[58.0047, 68.0], [59.012501, 617.0], [68.996803, 140.0], [69.033302, 268.0], [71.012497, 486.0], [71.016502, 26.0], [72.991699, 78.0], [83.012604, 27.0], [85.028198, 98.0], [87.007401, 48.0], [89.023201, 879.0], [95.012604, 57.0], [95.049004, 921.0], [99.007301, 35.0], [99.0439, 31.0], [101.016296, 34.0], [101.023102, 700.0], [111.007599, 479.0], [113.023201, 316.0], [119.033897, 320.0], [121.028503, 268.0], [123.0439, 54.0], [127.038902, 191.0], [131.033798, 49.0], [139.002701, 340.0], [139.039001, 572.0], [139.049805, 34.0], [143.033798, 57.0], [147.044205, 118.0], [149.023499, 795.0], [149.043198, 41.0], [153.055099, 72.0], [161.0448, 56.0], [165.054794, 71.0], [179.055603, 200.0], [181.050293, 30.0], [191.034302, 78.0], [195.066193, 70.0], [197.080994, 47.0], [209.045105, 25.0], [223.060593, 351.0], [275.057007, 275.0], [275.092804, 999.0], [307.082611, 937.0], [327.087402, 86.0], [345.0979, 190.0], [371.095612, 30.0], [377.124298, 599.0], [403.125702, 107.0], [539.177185, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 161.0169 Da; putative annotation: N/A; putative formula: C4H8N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328630", "EXTRACTSCAN": "7091", "SCANS": "7091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5900000000-395c32540ccc47b86954"}, "peaks": [[59.0168, 739.0], [71.016502, 393.0], [89.0271, 769.0], [101.026802, 615.0], [113.024498, 217.0], [119.041702, 509.0], [143.037704, 139.0], [161.0448, 999.0], [164.036499, 299.0], [179.052902, 585.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 394.3582 Da; putative annotation: N/A; putative formula: C29H46)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:22661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328631", "EXTRACTSCAN": "7092", "SCANS": "7092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mr-5900030000-d10668767f0965cc8bd3"}, "peaks": [[59.0159, 392.0], [59.051399, 13.0], [71.015701, 226.0], [73.029198, 14.0], [83.018402, 15.0], [85.031097, 60.0], [87.0084, 47.0], [88.749901, 71.0], [89.026001, 999.0], [89.0783, 24.0], [101.026398, 353.0], [107.315804, 26.0], [113.0271, 288.0], [119.035797, 914.0], [125.028198, 14.0], [131.033401, 159.0], [143.035095, 146.0], [149.0448, 159.0], [159.031097, 87.0], [161.044495, 397.0], [179.055893, 353.0], [211.1241, 24.0], [279.23111, 143.0], [293.214691, 70.0], [311.217712, 29.0], [573.38092, 68.0], [573.418274, 858.0], [573.472778, 117.0], [573.499329, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 161.0331 Da; putative annotation: N/A; putative formula: C6H11NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328632", "EXTRACTSCAN": "7093", "SCANS": "7093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0943000000-630e3806196ca0a3a42e"}, "peaks": [[89.025398, 97.0], [101.025299, 50.0], [113.026199, 41.0], [119.035599, 72.0], [143.033401, 60.0], [160.060806, 56.0], [161.045395, 219.0], [179.056, 999.0], [221.067505, 393.0], [251.076599, 64.0], [263.078186, 37.0], [281.088806, 175.0], [323.098907, 298.0], [341.110291, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 384.2503 Da; putative annotation: N/A; putative formula: C25H38O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328633", "EXTRACTSCAN": "7094", "SCANS": "7094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000000-e1a39025628201de05d9"}, "peaks": [[54.962601, 13.0], [57.227699, 14.0], [59.009399, 34.0], [59.012501, 999.0], [59.015598, 15.0], [71.012299, 177.0], [72.991501, 49.0], [73.028099, 25.0], [73.117104, 13.0], [77.537697, 14.0], [78.957802, 15.0], [83.012199, 19.0], [85.028, 51.0], [87.007103, 22.0], [89.023003, 272.0], [96.655701, 14.0], [99.007202, 28.0], [101.023102, 205.0], [102.128502, 18.0], [102.276199, 15.0], [113.022903, 75.0], [119.0336, 115.0], [121.028099, 30.0], [133.028198, 38.0], [135.044006, 182.0], [137.023102, 25.0], [147.296799, 17.0], [161.022903, 169.0], [161.0439, 33.0], [165.091003, 133.0], [179.034393, 56.0], [179.054703, 28.0], [195.047302, 20.0], [275.202606, 21.0], [293.211487, 33.0], [299.395599, 14.0], [352.948792, 16.0], [390.023285, 18.0], [395.536591, 19.0], [414.353394, 14.0], [455.266388, 24.0], [473.274414, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 666.1747 Da; putative annotation: N/A; putative formula: C38H34O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328634", "EXTRACTSCAN": "7095", "SCANS": "7095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-5910000000-45d5405c0db8d5872703"}, "peaks": [[59.012501, 381.0], [69.032997, 23.0], [71.008499, 24.0], [71.012398, 480.0], [72.991699, 136.0], [73.028, 85.0], [83.012299, 29.0], [85.028099, 171.0], [87.007401, 129.0], [89.023003, 999.0], [91.797401, 28.0], [95.012398, 47.0], [97.028, 58.0], [99.007301, 84.0], [101.023003, 721.0], [109.028, 23.0], [110.974098, 64.0], [113.023003, 663.0], [113.030998, 28.0], [115.038498, 22.0], [119.0336, 464.0], [123.043701, 44.0], [125.023102, 212.0], [131.033707, 94.0], [135.043793, 86.0], [139.038406, 23.0], [141.018097, 36.0], [143.033798, 172.0], [149.044296, 48.0], [151.038895, 29.0], [161.044296, 266.0], [161.057007, 23.0], [167.033905, 23.0], [179.034103, 143.0], [179.055206, 487.0], [180.058105, 23.0], [185.044205, 23.0], [197.044495, 295.0], [203.055496, 36.0], [221.044495, 28.0], [221.065994, 474.0], [239.055695, 53.0], [245.066498, 27.0], [263.078003, 43.0], [323.0979, 51.0], [365.107208, 22.0], [383.118713, 233.0], [485.148987, 30.0], [545.169495, 25.0], [809.25238, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-4,6-dinitrophenol (delta mass: 220.01 Da; putative annotation: N/A; putative formula: C13H4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_505:scan:7598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328635", "EXTRACTSCAN": "7096", "SCANS": "7096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-0900000000-96cee067de9801ef4550"}, "peaks": [[59.849201, 24.0], [64.018898, 55.0], [65.039398, 122.0], [66.5438, 36.0], [67.018799, 31.0], [68.660797, 26.0], [77.231796, 31.0], [80.025803, 29.0], [81.034897, 36.0], [93.034798, 86.0], [109.029503, 920.0], [110.024803, 60.0], [121.029503, 55.0], [133.319702, 29.0], [136.281204, 25.0], [137.024597, 999.0], [138.020493, 109.0], [139.028198, 38.0], [140.035507, 461.0], [150.020004, 324.0], [154.150101, 33.0], [160.592194, 28.0], [166.015305, 80.0], [166.911697, 27.0], [167.022903, 214.0], [180.017899, 793.0], [197.020706, 471.0], [212.009094, 78.0], [214.213699, 27.0], [218.924896, 23.0], [221.736099, 26.0], [252.043793, 48.0], [257.316589, 25.0], [361.178986, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 220.1123 Da; putative annotation: N/A; putative formula: C6H18N6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328636", "EXTRACTSCAN": "7097", "SCANS": "7097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-f554103d45435a58f7e1"}, "peaks": [[57.034302, 56.0], [59.013599, 95.0], [59.731098, 12.0], [69.034203, 12.0], [71.013603, 186.0], [72.992897, 21.0], [75.004898, 11.0], [75.008598, 138.0], [85.029297, 77.0], [87.008598, 100.0], [89.0242, 31.0], [96.960098, 13.0], [99.008598, 52.0], [101.024399, 18.0], [103.552597, 10.0], [104.928902, 14.0], [113.024696, 19.0], [114.027298, 10.0], [115.040001, 13.0], [129.019394, 92.0], [131.034897, 29.0], [148.918793, 16.0], [159.0298, 22.0], [177.022995, 26.0], [177.040894, 999.0], [177.128906, 222.0], [195.051804, 66.0], [221.118393, 13.0], [311.133789, 12.0], [381.997498, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 414.1377 Da; putative annotation: N/A; putative formula: C18H27N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328637", "EXTRACTSCAN": "7098", "SCANS": "7098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-9860000000-6ed3faf66ed588c374dd"}, "peaks": [[51.865501, 164.0], [59.012501, 483.0], [71.012604, 237.0], [78.088799, 165.0], [89.023201, 686.0], [100.499001, 155.0], [101.022903, 234.0], [113.022697, 302.0], [115.477097, 181.0], [159.816498, 165.0], [161.044006, 360.0], [179.055206, 184.0], [212.096695, 161.0], [251.076706, 999.0], [252.668701, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 135.9765 Da; putative annotation: N/A; putative formula: C2H4N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097024_n:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328638", "EXTRACTSCAN": "7099", "SCANS": "7099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x1-3433900000-63b8fec22aba595e8225"}, "peaks": [[58.0844, 45.0], [59.012402, 343.0], [65.214699, 52.0], [66.3564, 48.0], [68.068901, 44.0], [71.012299, 115.0], [85.027901, 79.0], [101.023102, 149.0], [108.059196, 50.0], [111.008102, 59.0], [113.022903, 108.0], [125.095703, 116.0], [137.023804, 58.0], [137.059601, 279.0], [149.166, 50.0], [149.911606, 57.0], [171.101501, 94.0], [187.097305, 75.0], [263.351196, 51.0], [299.165314, 854.0], [314.087402, 65.0], [321.146912, 578.0], [362.706604, 60.0], [459.201904, 73.0], [461.218109, 855.0], [462.617615, 58.0], [473.428802, 58.0], [483.200989, 999.0], [510.273407, 58.0], [539.843811, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 406.1263 Da; putative annotation: Salicortin; putative formula: C20H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-pt01x_ISTDmix-BioS-pt01x_1_Rg70to1050-CE102040-root-S1_Run1048:scan:761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328639", "EXTRACTSCAN": "7100", "SCANS": "7100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-1740900000-6cb485ac1a82cff1b038"}, "peaks": [[59.856602, 15.0], [64.194901, 14.0], [67.437302, 14.0], [79.0186, 18.0], [80.780602, 17.0], [83.050003, 68.0], [85.029099, 18.0], [94.6399, 15.0], [101.0243, 27.0], [107.013702, 38.0], [109.029297, 38.0], [111.044998, 45.0], [111.452904, 16.0], [113.025101, 18.0], [121.029602, 70.0], [123.0093, 29.0], [123.045097, 172.0], [125.024101, 33.0], [133.029297, 22.0], [137.024307, 90.0], [149.024094, 18.0], [151.003601, 235.0], [153.019196, 73.0], [155.035095, 132.0], [161.0457, 82.0], [163.039597, 48.0], [177.018204, 21.0], [197.061401, 27.0], [242.058701, 364.0], [243.066299, 192.0], [285.098114, 48.0], [297.061188, 180.0], [298.300415, 18.0], [307.644287, 18.0], [313.997803, 16.0], [317.088013, 31.0], [405.118988, 999.0], [423.129608, 431.0], [436.607208, 22.0], [523.90448, 18.0], [757.274902, 24.0], [829.247314, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-DIHYDROXYPHENYLACETATE (delta mass: 328.1155 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_F12:scan:1048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328640", "EXTRACTSCAN": "7101", "SCANS": "7101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1901000000-a2792306374facd99d19"}, "peaks": [[52.6982, 16.0], [54.452801, 15.0], [55.301399, 15.0], [56.364399, 16.0], [59.0131, 39.0], [59.7146, 14.0], [60.364601, 19.0], [69.774101, 19.0], [70.422997, 15.0], [71.013298, 76.0], [71.974899, 15.0], [78.958397, 28.0], [80.818001, 19.0], [81.034103, 32.0], [83.013496, 34.0], [84.1744, 18.0], [85.007599, 18.0], [85.029099, 45.0], [96.993103, 21.0], [101.0243, 97.0], [107.013496, 28.0], [108.021797, 87.0], [109.029602, 40.0], [111.0084, 26.0], [113.024498, 57.0], [119.189003, 18.0], [122.969498, 30.0], [123.009003, 46.0], [123.044998, 202.0], [142.291199, 16.0], [151.003601, 161.0], [151.040298, 38.0], [152.011703, 157.0], [153.019501, 242.0], [154.026993, 22.0], [161.023895, 18.0], [161.045502, 24.0], [166.0271, 82.0], [167.035004, 999.0], [168.042801, 987.0], [179.901794, 21.0], [183.066406, 331.0], [220.873901, 19.0], [247.598907, 19.0], [251.058105, 33.0], [296.053894, 78.0], [311.076996, 701.0], [395.710693, 23.0], [427.987396, 20.0], [495.150208, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 810.2739 Da; putative annotation: Verbascose; putative formula: C30H50O25)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B4:scan:163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328641", "EXTRACTSCAN": "7102", "SCANS": "7102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-4912020100-e2e560f855455e97955f"}, "peaks": [[59.014099, 91.0], [59.2374, 41.0], [61.993999, 47.0], [71.014198, 159.0], [73.0299, 224.0], [83.014297, 80.0], [85.030296, 61.0], [89.025002, 258.0], [97.0299, 148.0], [101.025101, 437.0], [113.024803, 199.0], [115.040901, 50.0], [119.035896, 155.0], [125.024498, 55.0], [125.272499, 44.0], [143.036102, 194.0], [161.046402, 999.0], [179.056793, 370.0], [221.067398, 425.0], [263.076904, 108.0], [314.127014, 49.0], [341.108795, 212.0], [382.541504, 46.0], [383.118805, 499.0], [425.130188, 145.0], [503.168304, 64.0], [545.173523, 537.0], [587.18689, 127.0], [629.384888, 45.0], [707.228577, 394.0], [869.279724, 169.0], [981.67572, 46.0], [1000.854187, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 208.0591 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N9_neg_2:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328642", "EXTRACTSCAN": "7103", "SCANS": "7103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-7911000000-ea78ef85a794874b1903"}, "peaks": [[59.012798, 597.0], [62.0825, 194.0], [71.012901, 299.0], [73.028603, 188.0], [75.007698, 389.0], [79.920197, 153.0], [87.007599, 182.0], [89.023399, 995.0], [98.939796, 172.0], [101.023598, 547.0], [105.018303, 206.0], [113.0233, 233.0], [113.757896, 181.0], [119.033997, 493.0], [121.175201, 165.0], [125.057404, 999.0], [132.818405, 168.0], [137.0578, 237.0], [145.464493, 169.0], [179.056396, 333.0], [197.088394, 286.0], [201.693207, 179.0], [225.077698, 283.0], [341.108795, 484.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 178.0488 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328643", "EXTRACTSCAN": "7104", "SCANS": "7104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001s-8900000000-45208d768c5d6a3ea48e"}, "peaks": [[50.926899, 59.0], [53.492001, 55.0], [54.541698, 51.0], [56.061501, 54.0], [59.012402, 248.0], [60.0522, 62.0], [71.012001, 259.0], [75.349197, 65.0], [76.179199, 68.0], [82.9524, 558.0], [85.028503, 136.0], [89.023201, 999.0], [92.660103, 135.0], [101.023499, 138.0], [104.658798, 59.0], [113.023102, 453.0], [131.034103, 703.0], [143.930603, 71.0], [146.044907, 590.0], [149.044495, 523.0], [185.599304, 75.0], [190.071793, 115.0], [191.057297, 106.0], [202.787003, 65.0], [220.532806, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 252.0998 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328644", "EXTRACTSCAN": "7105", "SCANS": "7105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9820100000-6c76e2b9240d1f227897"}, "peaks": [[54.977699, 95.0], [57.0331, 134.0], [59.012402, 357.0], [69.445503, 102.0], [71.012299, 403.0], [72.9916, 121.0], [74.679199, 92.0], [75.007301, 216.0], [85.028198, 732.0], [87.007301, 320.0], [95.012398, 161.0], [97.028099, 159.0], [99.007599, 251.0], [111.209801, 97.0], [112.525002, 100.0], [113.022903, 843.0], [130.451599, 125.0], [135.044205, 999.0], [141.584198, 109.0], [156.2379, 118.0], [175.023407, 161.0], [175.038101, 231.0], [191.070602, 151.0], [251.054703, 182.0], [251.093002, 654.0], [283.93219, 119.0], [326.290894, 114.0], [427.126495, 466.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00173 PE 32:1 (delta mass: 67.9845 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "756.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_90.POOL.5:scan:2031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328645", "EXTRACTSCAN": "7106", "SCANS": "7106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-0090005100-994a84fe78c83ec48a7d"}, "peaks": [[140.012604, 25.0], [196.041107, 13.0], [227.202499, 90.0], [253.217499, 843.0], [255.233002, 448.0], [281.248505, 197.0], [450.279114, 13.0], [452.276001, 46.0], [688.491272, 999.0], [756.475586, 179.0], [756.545593, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 95.037 Da; putative annotation: N/A; putative formula: C5H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328646", "EXTRACTSCAN": "7107", "SCANS": "7107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9800000000-8bb6b269e6c12d5e5e5a"}, "peaks": [[57.034302, 17.0], [59.013599, 148.0], [71.013702, 62.0], [72.992996, 22.0], [73.029404, 12.0], [75.008698, 105.0], [85.029404, 339.0], [87.008598, 59.0], [89.0243, 41.0], [94.029701, 484.0], [95.013802, 116.0], [99.008698, 164.0], [103.0037, 72.0], [111.008698, 12.0], [113.024399, 999.0], [115.003502, 41.0], [117.019203, 97.0], [129.019302, 77.0], [157.014206, 33.0], [175.024704, 190.0], [270.061798, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Carnosine (delta mass: 62.9959 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1E:scan:4269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328647", "EXTRACTSCAN": "7108", "SCANS": "7108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-0960000000-009cddb5f71f0604e0b9"}, "peaks": [[50.885101, 22.0], [51.7458, 25.0], [66.131599, 22.0], [79.157799, 22.0], [88.040001, 52.0], [110.068199, 35.0], [110.072098, 541.0], [115.280403, 23.0], [120.691002, 24.0], [127.050903, 38.0], [128.786194, 26.0], [133.269897, 23.0], [134.977203, 24.0], [137.0354, 30.0], [154.061905, 566.0], [163.098404, 80.0], [173.457596, 92.0], [189.084793, 24.0], [225.099106, 999.0], [263.932312, 22.0], [286.821808, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 218.0577 Da; putative annotation: N/A; putative formula: C12H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328648", "EXTRACTSCAN": "7109", "SCANS": "7109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3903000000-329b6050360abe5e7ca3"}, "peaks": [[57.034199, 10.0], [59.013599, 100.0], [71.013603, 40.0], [72.993103, 15.0], [73.029404, 17.0], [75.008598, 72.0], [85.029404, 225.0], [87.008598, 45.0], [89.024399, 29.0], [92.064903, 16.0], [95.013901, 74.0], [99.008598, 135.0], [100.964104, 11.0], [103.0037, 97.0], [104.708298, 10.0], [113.024399, 999.0], [115.003403, 22.0], [117.019096, 83.0], [129.019302, 67.0], [134.037201, 65.0], [136.863693, 10.0], [149.060699, 325.0], [150.377808, 11.0], [157.015106, 24.0], [175.024704, 252.0], [217.050293, 118.0], [217.087006, 22.0], [237.994095, 12.0], [238.997696, 19.0], [252.172806, 11.0], [267.126312, 13.0], [313.10849, 122.0], [325.092987, 332.0], [349.202301, 19.0], [393.065094, 235.0], [393.193787, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 254.0475 Da; putative annotation: N/A; putative formula: C9H10N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328649", "EXTRACTSCAN": "7110", "SCANS": "7110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4900300000-e671f2b31ed5696ca052"}, "peaks": [[51.458099, 21.0], [55.213299, 24.0], [59.0135, 117.0], [71.013603, 120.0], [72.992897, 103.0], [75.008598, 102.0], [85.029404, 261.0], [87.008598, 35.0], [89.0242, 74.0], [95.013702, 79.0], [99.008598, 84.0], [101.024002, 34.0], [103.003502, 118.0], [113.024399, 999.0], [117.019402, 41.0], [129.018906, 35.0], [131.034195, 51.0], [137.723206, 32.0], [157.013596, 32.0], [160.643295, 30.0], [175.024796, 222.0], [180.320496, 32.0], [185.118195, 67.0], [193.035294, 393.0], [194.578705, 31.0], [253.144897, 126.0], [429.160187, 305.0], [429.213715, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 309.7933 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.839000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328650", "EXTRACTSCAN": "7111", "SCANS": "7111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-2900000000-1846191c890613ab9645"}, "peaks": [[55.798801, 40.0], [59.012798, 79.0], [59.616798, 34.0], [61.9874, 51.0], [63.1675, 36.0], [71.012703, 180.0], [73.028297, 46.0], [85.028297, 79.0], [89.023499, 281.0], [101.0233, 91.0], [113.0233, 289.0], [114.828903, 48.0], [124.564796, 40.0], [131.033997, 613.0], [146.959396, 53.0], [149.044601, 235.0], [172.843506, 43.0], [174.955399, 999.0], [179.7323, 33.0], [192.496002, 37.0], [233.063904, 44.0], [263.076904, 84.0], [304.913391, 93.0], [422.785614, 38.0], [458.905792, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 234.1679 Da; putative annotation: N/A; putative formula: C9H22N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:11150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328651", "EXTRACTSCAN": "7112", "SCANS": "7112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9725000000-a9374baa5c551f3ce151"}, "peaks": [[59.013199, 495.0], [61.987701, 26.0], [71.013298, 395.0], [72.9925, 41.0], [73.0289, 62.0], [83.013496, 28.0], [83.049797, 362.0], [85.028999, 106.0], [89.021301, 42.0], [89.024002, 909.0], [90.027496, 27.0], [91.913597, 68.0], [93.034302, 47.0], [95.013603, 27.0], [96.6334, 25.0], [98.819603, 24.0], [99.008499, 28.0], [101.0242, 382.0], [101.0606, 99.0], [109.029297, 79.0], [112.985497, 25.0], [113.024399, 323.0], [119.034798, 331.0], [121.029404, 331.0], [122.0326, 35.0], [131.035004, 58.0], [137.067902, 28.0], [137.222702, 25.0], [140.876205, 30.0], [143.034805, 84.0], [143.857193, 25.0], [149.045395, 30.0], [151.750397, 28.0], [161.045197, 140.0], [169.014206, 71.0], [179.055801, 173.0], [189.0923, 77.0], [205.086899, 580.0], [205.096207, 48.0], [206.090698, 82.0], [221.796707, 24.0], [300.026886, 46.0], [300.998413, 64.0], [301.035614, 120.0], [311.128815, 999.0], [312.132385, 261.0], [312.903992, 27.0], [392.926392, 26.0], [494.388489, 26.0], [509.759796, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rubranoside A (delta mass: 84.0573 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:11512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328652", "EXTRACTSCAN": "7113", "SCANS": "7113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0far-5927310000-e347f6ff5d33be07e0e7"}, "peaks": [[53.219101, 49.0], [56.727001, 46.0], [59.0131, 105.0], [71.013199, 189.0], [73.028702, 50.0], [74.594597, 54.0], [83.013397, 66.0], [83.810699, 51.0], [85.028999, 85.0], [85.917099, 45.0], [87.0084, 92.0], [87.035103, 63.0], [87.557602, 47.0], [89.024002, 193.0], [99.008598, 90.0], [101.024101, 144.0], [101.0606, 712.0], [103.516502, 60.0], [104.1744, 58.0], [104.403297, 48.0], [109.029297, 91.0], [113.024696, 83.0], [122.0373, 162.0], [125.0243, 134.0], [131.034805, 65.0], [135.045303, 87.0], [143.0354, 65.0], [145.029694, 58.0], [151.882797, 64.0], [163.040405, 56.0], [169.014099, 131.0], [190.445602, 57.0], [191.107803, 100.0], [225.554703, 56.0], [246.582901, 57.0], [284.032715, 93.0], [285.040192, 408.0], [300.998413, 64.0], [313.144196, 365.0], [314.146912, 70.0], [331.15509, 999.0], [332.15921, 156.0], [373.16571, 99.0], [409.008514, 67.0], [475.197815, 263.0], [476.200287, 109.0], [482.502289, 81.0], [493.207306, 363.0], [577.264282, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 618.2011 Da; putative annotation: N/A; putative formula: C37H34N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328653", "EXTRACTSCAN": "7114", "SCANS": "7114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q1-7932000000-ff2ce85f38b34118b071"}, "peaks": [[59.012699, 121.0], [70.2267, 40.0], [71.012703, 153.0], [73.028397, 130.0], [85.028397, 93.0], [86.631897, 35.0], [87.007896, 60.0], [89.023399, 999.0], [98.497002, 36.0], [101.023598, 328.0], [113.023499, 332.0], [119.0336, 71.0], [128.034897, 38.0], [131.034103, 664.0], [143.033707, 34.0], [149.044907, 363.0], [161.044205, 112.0], [173.291702, 35.0], [179.055695, 88.0], [191.054901, 58.0], [203.054993, 54.0], [219.054901, 35.0], [221.066696, 190.0], [226.683197, 37.0], [245.066696, 62.0], [261.003815, 32.0], [263.078094, 214.0], [263.104706, 55.0], [281.089996, 93.0], [317.145905, 67.0], [323.099304, 57.0], [335.096588, 63.0], [357.090698, 37.0], [383.117706, 56.0], [395.116699, 214.0], [455.141815, 74.0], [467.140198, 141.0], [527.159302, 140.0], [767.221375, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propofol .beta.-D-glucuronide (delta mass: 354.1686 Da; putative annotation: N/A; putative formula: C19H30O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC3:scan:582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328654", "EXTRACTSCAN": "7115", "SCANS": "7115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-4908000000-ee8838d50915ff560d2e"}, "peaks": [[59.012199, 86.0], [71.0121, 63.0], [75.007103, 55.0], [85.027901, 159.0], [87.007004, 34.0], [89.022797, 27.0], [91.906197, 19.0], [95.012398, 50.0], [99.007202, 74.0], [103.0019, 41.0], [113.022903, 406.0], [115.002098, 25.0], [117.017799, 43.0], [129.017807, 30.0], [175.023697, 92.0], [177.127502, 518.0], [178.130997, 20.0], [353.160797, 999.0], [354.164795, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 142.0998 Da; putative annotation: N/A; putative formula: C8H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_H:scan:763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328655", "EXTRACTSCAN": "7116", "SCANS": "7116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4900000000-3547faf1a3e3e25863b2"}, "peaks": [[57.0341, 31.0], [58.029301, 46.0], [59.013302, 319.0], [71.013496, 162.0], [72.992798, 301.0], [73.029198, 111.0], [75.008499, 39.0], [79.9571, 51.0], [80.964897, 18.0], [83.013496, 19.0], [85.029297, 331.0], [87.008598, 24.0], [89.0243, 148.0], [90.985802, 274.0], [95.013802, 112.0], [99.008797, 72.0], [99.056297, 72.0], [99.081497, 27.0], [101.024399, 131.0], [103.0037, 188.0], [113.024597, 834.0], [115.003998, 14.0], [116.017502, 18.0], [116.050903, 40.0], [117.019798, 20.0], [124.007401, 43.0], [129.019501, 46.0], [129.074493, 78.0], [131.035004, 154.0], [133.014297, 52.0], [143.046204, 366.0], [145.069504, 15.0], [147.085205, 29.0], [157.014206, 45.0], [159.102707, 322.0], [160.040298, 77.0], [160.106094, 17.0], [163.025101, 32.0], [163.0802, 28.0], [173.064301, 55.0], [175.024902, 110.0], [191.074799, 192.0], [193.0354, 999.0], [207.069504, 39.0], [239.093094, 14.0], [257.187286, 16.0], [271.154388, 15.0], [299.196991, 21.0], [334.133209, 136.0], [335.136108, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 207.0529 Da; putative annotation: N/A; putative formula: C10H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328656", "EXTRACTSCAN": "7117", "SCANS": "7117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-4940000000-be92c2a2957a1387a23c"}, "peaks": [[52.6852, 38.0], [54.737999, 40.0], [71.013397, 76.0], [71.957802, 39.0], [75.0084, 49.0], [85.028999, 361.0], [95.013603, 73.0], [96.960098, 204.0], [99.008797, 98.0], [99.830002, 46.0], [103.003502, 80.0], [113.024597, 881.0], [139.214294, 56.0], [160.041, 109.0], [162.056305, 733.0], [175.025208, 56.0], [188.035599, 110.0], [190.304703, 61.0], [206.045807, 999.0], [213.006699, 60.0], [314.071808, 89.0], [367.520508, 57.0], [382.0802, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sordariol (delta mass: 904.3469 Da; putative annotation: N/A; putative formula: C56H56O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1127.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8466:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328657", "EXTRACTSCAN": "7118", "SCANS": "7118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0980000000-b079d77c6aacf8492c45"}, "peaks": [[119.050797, 15.0], [131.050293, 98.0], [134.039703, 15.0], [143.048996, 120.0], [149.060898, 193.0], [150.062302, 11.0], [151.077194, 35.0], [159.042603, 16.0], [161.060196, 366.0], [177.055298, 53.0], [179.070908, 235.0], [180.074097, 28.0], [205.029694, 12.0], [205.086395, 21.0], [221.083298, 27.0], [223.0979, 999.0], [224.098099, 73.0], [225.118896, 14.0], [269.044312, 13.0], [399.189514, 16.0], [429.192993, 44.0], [430.194397, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380754-01_C59H92O30_6-Deoxy-2-O-{6-deoxy-3-O-[(2S,3R,4R)-3-(beta-D-glucopyranosyloxy)-4-hydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-alpha-L-altropyranosyl}-1-O-[3-(beta-D-glucopyranuronosyloxy)-2,22,23-trihydroxy-23,28-dioxoolean-12-en-28-yl]-beta-D-glucopyranose (delta mass: 427.5163 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1707.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_RG5_01_8293:scan:393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328658", "EXTRACTSCAN": "7119", "SCANS": "7119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-1940000000-9896353995db315ad535"}, "peaks": [[71.013199, 23.0], [72.994202, 64.0], [85.0308, 104.0], [89.023697, 60.0], [95.012497, 19.0], [101.022903, 38.0], [101.165199, 20.0], [103.005798, 42.0], [105.010902, 36.0], [113.024002, 304.0], [114.028999, 24.0], [115.001999, 13.0], [117.018799, 28.0], [128.042892, 13.0], [129.016693, 16.0], [131.0336, 146.0], [133.013901, 127.0], [136.983002, 11.0], [157.013199, 128.0], [163.024506, 97.0], [175.024902, 59.0], [192.038803, 12.0], [193.035004, 999.0], [215.020294, 25.0], [245.147293, 13.0], [319.111389, 13.0], [337.117096, 27.0], [363.994904, 11.0], [392.35321, 11.0], [439.276794, 15.0], [455.314301, 12.0], [509.282288, 12.0], [517.297424, 27.0], [518.332397, 21.0], [604.646179, 11.0], [609.172913, 15.0], [637.293274, 28.0], [641.00708, 48.0], [664.335876, 13.0], [933.322205, 21.0], [1147.494995, 13.0], [1147.552734, 15.0], [1248.370483, 20.0], [1277.519775, 14.0], [1279.565186, 472.0], [1280.552856, 264.0], [1281.559204, 173.0], [1282.522217, 11.0], [1286.33667, 19.0], [1412.604614, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HISTAMINE (delta mass: 56.0276 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "166.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:4577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328659", "EXTRACTSCAN": "7120", "SCANS": "7120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-a466a47e2630f9975ae3"}, "peaks": [[72.044701, 102.0], [72.044998, 173.0], [72.045303, 219.0], [72.045601, 167.0], [72.045898, 96.0], [79.956703, 64.0], [79.957001, 105.0], [79.957298, 120.0], [79.957703, 83.0], [79.958, 44.0], [80.037498, 40.0], [80.037804, 62.0], [80.038101, 61.0], [81.0448, 52.0], [81.045097, 139.0], [81.045502, 232.0], [81.045799, 283.0], [81.046204, 209.0], [81.046501, 117.0], [95.013199, 55.0], [95.013603, 86.0], [95.014099, 87.0], [95.014503, 56.0], [107.036102, 77.0], [107.036598, 207.0], [107.037102, 348.0], [107.037697, 425.0], [107.0382, 314.0], [107.038696, 178.0], [107.0392, 57.0], [110.070602, 140.0], [110.071198, 433.0], [110.071701, 754.0], [110.072197, 999.0], [110.0728, 796.0], [110.073303, 470.0], [110.073898, 166.0], [110.074402, 45.0], [122.024498, 53.0], [122.025101, 54.0], [122.060898, 45.0], [124.006798, 61.0], [124.0075, 77.0], [124.008102, 57.0], [166.050293, 57.0], [166.0513, 65.0], [166.052399, 45.0], [166.097794, 58.0], [166.098801, 65.0], [166.099899, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MEHP (delta mass: 132.0058 Da; putative annotation: N/A; putative formula: C4H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_7a_NEG:scan:3576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328660", "EXTRACTSCAN": "7121", "SCANS": "7121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9552200000-03edeadb544347a376b0"}, "peaks": [[57.033501, 79.0], [59.012798, 116.0], [70.335403, 48.0], [74.729599, 55.0], [74.943199, 48.0], [78.917801, 292.0], [78.958099, 378.0], [79.9562, 190.0], [80.915802, 164.0], [80.963997, 274.0], [82.782501, 54.0], [87.007599, 513.0], [96.959099, 708.0], [96.966904, 58.0], [96.968498, 51.0], [107.049103, 110.0], [119.307999, 46.0], [121.028801, 236.0], [126.903702, 76.0], [127.112, 415.0], [134.036407, 745.0], [143.070206, 101.0], [152.995102, 84.0], [205.159103, 77.0], [217.880402, 558.0], [233.154602, 142.0], [236.968597, 96.0], [277.144104, 999.0], [303.153412, 106.0], [304.981903, 211.0], [329.233002, 186.0], [340.983185, 70.0], [348.883514, 139.0], [409.132294, 96.0], [409.190186, 592.0], [409.254089, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 766.2448 Da; putative annotation: N/A; putative formula: C32H47O19P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1107.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328661", "EXTRACTSCAN": "7122", "SCANS": "7122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0906000000-bec0689296cf5da88544"}, "peaks": [[73.027496, 14.0], [89.021896, 15.0], [97.029602, 19.0], [101.023598, 67.0], [143.030701, 52.0], [161.044693, 962.0], [179.055099, 381.0], [263.074799, 111.0], [281.086609, 29.0], [323.101807, 13.0], [341.109894, 999.0], [401.132111, 45.0], [683.231812, 64.0], [705.211487, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 362.1941 Da; putative annotation: N/A; putative formula: C17H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:10123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328662", "EXTRACTSCAN": "7123", "SCANS": "7123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9800000000-58ed6857bb627232cb1a"}, "peaks": [[52.352001, 76.0], [54.035099, 94.0], [54.340099, 86.0], [54.362701, 89.0], [54.725101, 93.0], [56.145599, 87.0], [56.553799, 90.0], [59.0131, 338.0], [61.5709, 87.0], [61.7015, 100.0], [66.799103, 87.0], [71.013199, 321.0], [73.5392, 93.0], [73.763802, 95.0], [81.548897, 108.0], [83.050003, 92.0], [84.383904, 102.0], [87.520897, 93.0], [89.024002, 999.0], [91.912804, 166.0], [101.0243, 316.0], [113.0243, 206.0], [123.0905, 108.0], [131.035004, 629.0], [135.044998, 240.0], [135.725494, 106.0], [138.278503, 98.0], [141.662506, 91.0], [142.584396, 111.0], [149.045197, 514.0], [157.471695, 108.0], [169.013901, 175.0], [189.985001, 111.0], [191.056396, 387.0], [356.350494, 110.0], [387.853088, 104.0], [415.669891, 112.0], [462.660492, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 180.0637 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Pooled_Beers_multibeers_5:scan:5170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328663", "EXTRACTSCAN": "7124", "SCANS": "7124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-7900000000-800896e67f47e21166a1"}, "peaks": [[59.012901, 20.0], [59.013302, 23.0], [59.013699, 18.0], [71.012299, 37.0], [71.012901, 66.0], [71.013496, 90.0], [71.014, 75.0], [71.014603, 44.0], [72.991302, 27.0], [72.991898, 54.0], [72.992401, 79.0], [72.992996, 72.0], [72.993599, 45.0], [72.994202, 20.0], [75.005699, 22.0], [75.006302, 63.0], [75.007004, 214.0], [75.007599, 430.0], [75.008202, 655.0], [75.008797, 634.0], [75.009399, 402.0], [75.010002, 186.0], [75.010696, 49.0], [85.029099, 20.0], [85.0299, 19.0], [87.0075, 32.0], [87.008301, 51.0], [87.009102, 53.0], [87.009804, 34.0], [99.007103, 25.0], [99.008003, 39.0], [99.009003, 39.0], [99.009903, 18.0], [129.015106, 27.0], [129.016495, 83.0], [129.017899, 143.0], [129.019302, 183.0], [129.020706, 140.0], [129.022095, 80.0], [129.023499, 25.0], [195.040604, 34.0], [195.043198, 142.0], [195.0457, 444.0], [195.048294, 766.0], [195.050903, 999.0], [195.053497, 779.0], [195.056107, 457.0], [195.058701, 155.0], [195.061203, 46.0], [195.063797, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 324.0845 Da; putative annotation: N/A; putative formula: C15H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328664", "EXTRACTSCAN": "7125", "SCANS": "7125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-1900300000-31e9cbc54b9491968827"}, "peaks": [[57.033901, 67.0], [65.002701, 102.0], [71.013496, 12.0], [83.013496, 89.0], [92.071899, 11.0], [107.013802, 236.0], [124.016502, 22.0], [125.024498, 414.0], [133.029495, 144.0], [135.045303, 112.0], [137.024704, 13.0], [139.039993, 11.0], [149.024506, 16.0], [151.003693, 888.0], [161.024506, 306.0], [168.006104, 14.0], [169.014297, 183.0], [175.003494, 22.0], [177.056, 13.0], [179.034698, 38.0], [193.014206, 18.0], [243.029907, 11.0], [271.024414, 15.0], [287.020203, 20.0], [315.015198, 19.0], [323.078094, 16.0], [330.04129, 14.0], [449.106995, 18.0], [493.098907, 999.0], [493.294891, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 442.0151 Da; putative annotation: N/A; putative formula: C17H18N2O4S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_G:scan:690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328665", "EXTRACTSCAN": "7126", "SCANS": "7126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-2950000000-88dc915a1d05617b8a13"}, "peaks": [[59.0131, 77.0], [63.995899, 11.0], [71.013199, 94.0], [75.008202, 27.0], [79.956596, 13.0], [80.964203, 12.0], [85.028999, 243.0], [87.008202, 15.0], [95.013496, 85.0], [99.0084, 58.0], [103.003601, 56.0], [113.0243, 766.0], [118.944801, 10.0], [121.029404, 863.0], [153.017197, 19.0], [157.015305, 13.0], [160.0401, 18.0], [162.056, 540.0], [163.059692, 69.0], [175.024796, 341.0], [188.984299, 12.0], [193.035294, 16.0], [203.0336, 22.0], [204.180405, 13.0], [212.002106, 13.0], [242.013, 999.0], [242.995499, 17.0], [243.016296, 126.0], [244.009903, 20.0], [245.012802, 13.0], [249.163406, 15.0], [263.993408, 107.0], [265.048096, 195.0], [283.084015, 15.0], [297.062286, 51.0], [319.04541, 23.0], [358.053101, 15.0], [374.018097, 23.0], [389.560913, 14.0], [405.720795, 16.0], [431.37619, 16.0], [441.082794, 14.0], [533.994995, 13.0], [542.259277, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdesmethoxycurcumin (delta mass: 150.017 Da; putative annotation: N/A; putative formula: C5H10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_25_HILICneg:scan:2852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328666", "EXTRACTSCAN": "7127", "SCANS": "7127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvu-2139200000-f55533719f85ae531379"}, "peaks": [[47.842098, 99.0], [53.175701, 87.0], [54.421001, 81.0], [68.335899, 92.0], [75.761803, 91.0], [79.957298, 102.0], [80.9655, 340.0], [93.034798, 106.0], [119.050598, 290.0], [121.029099, 101.0], [142.488495, 107.0], [145.029205, 113.0], [171.275101, 92.0], [208.029007, 85.0], [239.425507, 83.0], [253.087204, 131.0], [265.088013, 255.0], [280.406403, 85.0], [292.072296, 115.0], [293.083099, 772.0], [295.099213, 111.0], [307.098602, 424.0], [323.093689, 91.0], [325.110291, 223.0], [337.072815, 999.0], [339.082092, 99.0], [351.089508, 821.0], [367.083496, 281.0], [369.099701, 363.0], [379.082886, 132.0], [397.093994, 375.0], [421.097595, 115.0], [457.00061, 167.0], [457.190613, 596.0], [457.299011, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 294.0954 Da; putative annotation: N/A; putative formula: C14H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_10:scan:617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328667", "EXTRACTSCAN": "7128", "SCANS": "7128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9312000000-614d989c72e3acb96066"}, "peaks": [[59.012901, 745.0], [71.012703, 533.0], [73.028702, 389.0], [78.957901, 758.0], [78.978302, 276.0], [85.028603, 473.0], [87.007401, 372.0], [89.0233, 999.0], [89.209702, 227.0], [97.028397, 332.0], [99.007797, 265.0], [110.974899, 297.0], [113.024002, 373.0], [115.867599, 224.0], [149.045502, 229.0], [153.018204, 247.0], [162.838196, 501.0], [224.886993, 216.0], [225.630295, 270.0], [225.651199, 516.0], [326.962585, 259.0], [349.046692, 266.0], [352.871185, 236.0], [397.133514, 490.0], [443.156189, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 420.3597 Da; putative annotation: N/A; putative formula: C27H48O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_10:scan:3026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328668", "EXTRACTSCAN": "7129", "SCANS": "7129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0292-5900340000-48efe5ed6a11ec0b2cb5"}, "peaks": [[57.033298, 12.0], [59.012699, 99.0], [66.152496, 17.0], [66.156601, 15.0], [68.9944, 15.0], [71.012901, 80.0], [72.991898, 25.0], [73.028198, 11.0], [75.007599, 131.0], [85.028397, 338.0], [86.031303, 13.0], [87.007599, 55.0], [89.023499, 46.0], [95.012802, 105.0], [99.007698, 170.0], [103.002602, 84.0], [112.984398, 75.0], [112.998398, 11.0], [113.0233, 999.0], [113.030899, 13.0], [113.043098, 15.0], [114.026497, 34.0], [115.002403, 39.0], [117.018097, 90.0], [129.018494, 71.0], [157.013, 35.0], [175.023804, 293.0], [175.041, 15.0], [176.026596, 10.0], [206.995895, 18.0], [309.278687, 39.0], [310.283508, 16.0], [311.295013, 21.0], [366.997009, 11.0], [417.338196, 13.0], [418.339813, 21.0], [419.352386, 585.0], [420.355804, 85.0], [577.377625, 14.0], [594.37262, 46.0], [595.384521, 780.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 370.1096 Da; putative annotation: N/A; putative formula: C18H26O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_17:scan:6136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328669", "EXTRACTSCAN": "7130", "SCANS": "7130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umr-5903030000-63284f9c00d919ab0389"}, "peaks": [[55.9058, 22.0], [59.012798, 209.0], [71.012703, 226.0], [73.028297, 27.0], [80.772598, 15.0], [80.777397, 11.0], [85.028297, 43.0], [87.007599, 323.0], [87.013603, 15.0], [87.043701, 18.0], [89.0103, 11.0], [89.0233, 642.0], [97.028503, 14.0], [99.007797, 11.0], [99.044098, 11.0], [101.015602, 20.0], [101.0233, 504.0], [112.984299, 15.0], [113.0233, 181.0], [115.039597, 10.0], [119.033798, 184.0], [125.023102, 81.0], [125.786797, 13.0], [131.033905, 34.0], [143.033798, 269.0], [149.044296, 34.0], [161.044495, 357.0], [161.059494, 20.0], [179.035797, 17.0], [179.054993, 999.0], [179.098801, 12.0], [180.058395, 31.0], [195.049393, 13.0], [221.065796, 106.0], [235.079803, 11.0], [249.060699, 19.0], [263.076904, 15.0], [281.087708, 34.0], [302.295807, 11.0], [305.087189, 11.0], [323.097595, 964.0], [324.100403, 63.0], [341.107086, 72.0], [399.474701, 12.0], [456.451813, 10.0], [503.160614, 941.0], [504.163605, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 406.3081 Da; putative annotation: N/A; putative formula: C25H42O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_GF_26:scan:3223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328670", "EXTRACTSCAN": "7131", "SCANS": "7131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gr-5901430000-6a091d476728331fd168"}, "peaks": [[57.033501, 16.0], [59.012699, 86.0], [61.987301, 41.0], [64.591103, 18.0], [71.012703, 93.0], [72.991898, 24.0], [73.028397, 17.0], [75.007599, 122.0], [78.957901, 13.0], [85.028297, 320.0], [87.0075, 69.0], [89.023201, 41.0], [95.012604, 113.0], [99.0075, 157.0], [103.002403, 81.0], [111.007599, 12.0], [112.9842, 14.0], [112.999397, 15.0], [113.023201, 999.0], [113.042099, 17.0], [114.026497, 22.0], [115.002403, 44.0], [117.017998, 84.0], [129.018204, 61.0], [139.002396, 18.0], [157.013107, 41.0], [175.023605, 357.0], [343.299194, 32.0], [361.310089, 22.0], [387.289398, 212.0], [388.293701, 25.0], [405.299988, 780.0], [406.303314, 85.0], [519.334778, 22.0], [563.322815, 21.0], [581.331909, 681.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385222-01_C19H26O13_beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside (delta mass: 530.1157 Da; putative annotation: N/A; putative formula: C29H26N2O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "991.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8305:scan:215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328671", "EXTRACTSCAN": "7132", "SCANS": "7132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0850910000-f1c5311217cac25b1850"}, "peaks": [[89.023804, 44.0], [93.033798, 62.0], [113.022598, 20.0], [119.035202, 35.0], [133.028702, 31.0], [136.011703, 23.0], [137.023499, 769.0], [138.0242, 55.0], [141.0215, 26.0], [149.054306, 22.0], [172.528595, 10.0], [177.013306, 22.0], [179.031799, 540.0], [180.035599, 13.0], [205.016006, 18.0], [209.042099, 129.0], [219.939499, 11.0], [227.0159, 22.0], [231.024094, 25.0], [239.055801, 220.0], [243.072601, 36.0], [243.767502, 14.0], [261.035004, 173.0], [273.055511, 12.0], [280.692413, 24.0], [281.065491, 94.0], [284.127899, 29.0], [285.010986, 46.0], [299.072998, 110.0], [321.054291, 110.0], [387.019806, 31.0], [439.329102, 28.0], [452.045197, 28.0], [461.129089, 999.0], [462.1315, 250.0], [482.939087, 10.0], [483.108795, 309.0], [484.129486, 17.0], [505.087189, 25.0], [529.12207, 169.0], [530.119385, 23.0], [546.067078, 13.0], [624.944092, 14.0], [634.992798, 22.0], [679.118591, 42.0], [781.290588, 19.0], [945.259705, 37.0], [947.259583, 26.0], [971.218201, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 290.0541 Da; putative annotation: N/A; putative formula: C13H10N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_C:scan:2441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328672", "EXTRACTSCAN": "7133", "SCANS": "7133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-8b5f4d8bdc09ec057e9f"}, "peaks": [[59.012402, 11.0], [70.028297, 42.0], [71.663101, 18.0], [74.0233, 165.0], [84.044098, 37.0], [94.979301, 11.0], [98.023201, 12.0], [104.033798, 46.0], [116.033997, 279.0], [119.0159, 112.0], [146.044907, 999.0], [147.048492, 26.0], [389.273499, 24.0], [399.256805, 26.0], [417.263214, 61.0], [435.280212, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 852.2783 Da; putative annotation: N/A; putative formula: C55H42N4O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1193.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328673", "EXTRACTSCAN": "7134", "SCANS": "7134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-5933010000-f9d594dbac49bf118b78"}, "peaks": [[51.585201, 25.0], [59.014099, 228.0], [66.908897, 25.0], [71.014198, 551.0], [73.0299, 128.0], [83.014198, 86.0], [85.0298, 118.0], [87.009102, 126.0], [89.024696, 606.0], [95.014198, 55.0], [97.030296, 82.0], [99.009598, 38.0], [101.024902, 652.0], [113.024902, 572.0], [119.035698, 271.0], [125.024902, 266.0], [131.035507, 277.0], [143.0354, 205.0], [149.047104, 48.0], [159.031097, 35.0], [161.046295, 398.0], [167.036102, 52.0], [179.0569, 568.0], [185.048004, 32.0], [200.237701, 24.0], [221.067596, 937.0], [221.095306, 38.0], [223.2146, 25.0], [242.157394, 24.0], [245.069901, 27.0], [263.079193, 116.0], [305.089813, 58.0], [323.097412, 114.0], [341.108887, 66.0], [365.111298, 84.0], [383.071899, 19.0], [383.120605, 999.0], [406.542694, 24.0], [467.142395, 41.0], [527.16217, 84.0], [545.174683, 516.0], [647.199585, 44.0], [689.216919, 89.0], [707.230713, 279.0], [724.523621, 25.0], [770.741882, 28.0], [851.269104, 97.0], [869.283997, 221.0], [1031.079956, 26.0], [1031.333374, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 302.2253 Da; putative annotation: N/A; putative formula: C20H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ132_neg_1:scan:4603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328674", "EXTRACTSCAN": "7135", "SCANS": "7135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-8639000000-b39b416e82853beb151d"}, "peaks": [[57.033798, 43.0], [59.012798, 125.0], [71.012901, 89.0], [72.992104, 34.0], [75.008003, 80.0], [78.9179, 104.0], [80.915901, 45.0], [83.023499, 37.0], [85.028603, 274.0], [95.013298, 75.0], [96.959297, 104.0], [99.007896, 116.0], [103.002998, 48.0], [113.023499, 517.0], [117.909302, 47.0], [126.904297, 132.0], [162.837906, 88.0], [175.024704, 69.0], [184.745895, 36.0], [212.031906, 37.0], [218.701401, 217.0], [218.728195, 81.0], [246.539993, 39.0], [252.989304, 37.0], [301.217712, 999.0], [303.155792, 70.0], [330.983398, 51.0], [356.9935, 39.0], [368.979004, 54.0], [477.299713, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-1-methyl-1H-indole-2-carboxylic acid (delta mass: 41.0056 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:3_DEG_lignin_met:scan:2134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328675", "EXTRACTSCAN": "7136", "SCANS": "7136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1590000000-48f2ad2b4439b36036bd"}, "peaks": [[51.257401, 11.0], [55.527199, 10.0], [56.979401, 66.0], [59.012901, 17.0], [59.848598, 10.0], [71.137398, 10.0], [74.705803, 11.0], [83.081001, 12.0], [86.2089, 10.0], [93.033897, 47.0], [112.984802, 16.0], [116.994698, 15.0], [132.021194, 22.0], [133.028503, 124.0], [147.044403, 12.0], [153.547501, 12.0], [156.019699, 11.0], [161.006699, 12.0], [161.096603, 31.0], [162.014297, 51.0], [174.014206, 48.0], [175.021896, 14.0], [182.988297, 12.0], [187.1129, 15.0], [189.001404, 33.0], [190.009003, 377.0], [192.997696, 13.0], [204.996902, 45.0], [205.032501, 999.0], [205.083694, 16.0], [205.123001, 32.0], [220.981796, 41.0], [233.998703, 19.0], [248.581207, 18.0], [249.022202, 14.0], [249.0802, 24.0], [249.114197, 62.0], [249.146896, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308962 Tetrasaccharides (Hex-Hex-Hex-Hex) (delta mass: 129.9612 Da; putative annotation: N/A; putative formula: H-1N6O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:CQ3-ESIneg_01_30841:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328676", "EXTRACTSCAN": "7137", "SCANS": "7137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0312009000-84b63ad97f66776448ba"}, "peaks": [[89.0233, 36.0], [113.023399, 55.0], [119.035004, 44.0], [126.491501, 23.0], [128.960007, 59.0], [129.090393, 27.0], [130.959595, 26.0], [131.036407, 24.0], [143.035995, 39.0], [145.044495, 21.0], [158.9776, 42.0], [179.056702, 170.0], [179.213394, 23.0], [186.2854, 28.0], [213.049194, 21.0], [214.037704, 24.0], [221.067398, 32.0], [221.996902, 24.0], [228.317795, 28.0], [242.951004, 26.0], [278.776611, 29.0], [283.995697, 25.0], [321.943207, 31.0], [323.102112, 26.0], [341.108185, 85.0], [348.901794, 23.0], [366.957611, 22.0], [383.119995, 253.0], [384.119598, 29.0], [384.535309, 21.0], [410.871887, 22.0], [422.077698, 30.0], [427.089996, 22.0], [444.147705, 24.0], [506.169189, 23.0], [544.870789, 26.0], [614.632202, 23.0], [665.006104, 21.0], [665.21637, 999.0], [665.333679, 28.0], [665.501282, 23.0], [665.966187, 22.0], [666.219177, 316.0], [666.592529, 23.0], [666.877502, 28.0], [666.977295, 22.0], [667.222229, 92.0], [703.169006, 23.0], [749.111389, 22.0], [749.179993, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 217.0361 Da; putative annotation: N/A; putative formula: C15H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328677", "EXTRACTSCAN": "7138", "SCANS": "7138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0940000000-c0b3e8d5b1b6b89bc627"}, "peaks": [[87.010696, 44.0], [99.047096, 142.0], [128.0186, 269.0], [137.062897, 278.0], [149.046204, 116.0], [161.044403, 724.0], [192.108994, 725.0], [210.114502, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Glycerophosphate (delta mass: 119.9589 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.965000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1692_Ld1s_liver_P79_20200815141038:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328678", "EXTRACTSCAN": "7139", "SCANS": "7139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9400000000-de662bb9f9c55318ff5c"}, "peaks": [[78.954803, 999.0], [96.959297, 55.0], [96.968697, 170.0], [96.974602, 14.0], [152.995895, 10.0], [154.927795, 39.0], [171.005707, 523.0], [192.857498, 11.0], [198.917603, 64.0], [272.955811, 19.0], [290.96579, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 229.9252 Da; putative annotation: N/A; putative formula: C2H7N2OP5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:5873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328679", "EXTRACTSCAN": "7140", "SCANS": "7140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3924000000-fa667591edf9022e6140"}, "peaks": [[56.976799, 11.0], [57.0331, 23.0], [59.012402, 135.0], [71.012299, 35.0], [74.023499, 13.0], [75.007301, 62.0], [85.027901, 256.0], [87.007103, 24.0], [89.022797, 21.0], [95.012199, 111.0], [99.007103, 95.0], [103.001602, 56.0], [110.939301, 273.0], [113.022697, 999.0], [113.905403, 11.0], [114.026299, 12.0], [115.002296, 21.0], [117.018097, 38.0], [129.017899, 31.0], [141.015701, 13.0], [157.013, 27.0], [175.022903, 376.0], [240.980896, 11.0], [286.970886, 513.0], [302.021088, 22.0], [322.947998, 867.0], [323.952515, 14.0], [404.948486, 39.0], [405.178192, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 462.1586 Da; putative annotation: N/A; putative formula: C21H28N4O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328680", "EXTRACTSCAN": "7141", "SCANS": "7141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ko-0409300000-c72f6d4c28b2fed0b4b4"}, "peaks": [[89.019798, 11.0], [89.023804, 125.0], [92.834801, 11.0], [96.029999, 10.0], [97.461998, 12.0], [101.023903, 105.0], [102.179604, 11.0], [108.919098, 13.0], [113.023804, 89.0], [119.034599, 92.0], [127.974197, 13.0], [143.034302, 43.0], [146.045197, 18.0], [148.732193, 24.0], [148.742096, 31.0], [148.752899, 59.0], [148.762695, 26.0], [149.045197, 18.0], [161.044998, 91.0], [173.537704, 90.0], [179.055496, 221.0], [211.6147, 17.0], [221.064194, 30.0], [235.081207, 35.0], [295.735413, 18.0], [340.118408, 22.0], [341.108612, 999.0], [342.11261, 32.0], [387.114197, 736.0], [388.120514, 38.0], [415.145691, 624.0], [416.14679, 27.0], [461.148499, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 432.1997 Da; putative annotation: N/A; putative formula: C20H32O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328681", "EXTRACTSCAN": "7142", "SCANS": "7142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109000000-8cd8ca800cd653e02afc"}, "peaks": [[89.023499, 13.0], [125.023697, 24.0], [134.516205, 11.0], [161.0233, 20.0], [161.793198, 10.0], [173.475296, 11.0], [173.532394, 125.0], [173.552307, 120.0], [191.058304, 13.0], [223.059296, 14.0], [300.995911, 20.0], [310.106689, 85.0], [325.130493, 415.0], [326.137207, 63.0], [327.104797, 14.0], [340.154114, 999.0], [341.116089, 23.0], [341.157501, 82.0], [357.115295, 13.0], [386.159088, 161.0], [387.159698, 16.0], [464.308197, 13.0], [587.456421, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kaempferol-7-O-neohesperidoside (delta mass: 146.0585 Da; putative annotation: N/A; putative formula: C7H14O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:6409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328682", "EXTRACTSCAN": "7143", "SCANS": "7143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0092060000-07ac1fe4eb6ecbc06ffa"}, "peaks": [[227.034302, 47.0], [255.029007, 259.0], [256.0354, 21.0], [257.044708, 68.0], [269.044586, 10.0], [281.044708, 33.0], [283.023987, 37.0], [283.060486, 12.0], [284.031586, 869.0], [285.039093, 506.0], [286.042908, 23.0], [299.054199, 16.0], [309.039307, 78.0], [326.041809, 45.0], [327.049896, 175.0], [339.049896, 27.0], [351.049805, 27.0], [357.060394, 26.0], [363.107605, 18.0], [369.059998, 17.0], [393.060089, 105.0], [411.068787, 10.0], [445.11261, 41.0], [451.065491, 11.0], [453.085602, 11.0], [473.1073, 113.0], [531.240112, 17.0], [547.140076, 12.0], [557.126282, 11.0], [575.138184, 999.0], [576.141418, 93.0], [593.148682, 208.0], [594.152588, 18.0], [720.154602, 36.0], [720.657593, 77.0], [721.161621, 39.0], [721.659912, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 344.1612 Da; putative annotation: N/A; putative formula: C14H25N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_GA9_01_3300:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328683", "EXTRACTSCAN": "7144", "SCANS": "7144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0809000000-3a4cc27f1fbec985a278"}, "peaks": [[149.0616, 217.0], [153.052307, 41.0], [165.063004, 39.0], [167.8694, 55.0], [179.070801, 608.0], [193.084106, 42.0], [340.725708, 22.0], [342.559509, 45.0], [343.160614, 999.0], [357.508606, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Antibiotic WS 5995-C (delta mass: 376.0504 Da; putative annotation: N/A; putative formula: C14H21N2O2PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_BE6_01_3272:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328684", "EXTRACTSCAN": "7145", "SCANS": "7145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zi0-0139000000-e573427eb3f366a11dd7"}, "peaks": [[124.688698, 46.0], [132.686096, 39.0], [133.1427, 91.0], [154.336197, 41.0], [160.014099, 53.0], [166.8535, 55.0], [202.364395, 42.0], [263.075195, 46.0], [266.058594, 193.0], [277.042297, 157.0], [278.058502, 440.0], [281.084015, 115.0], [294.051605, 41.0], [303.059601, 41.0], [309.077515, 981.0], [331.022308, 39.0], [335.0625, 63.0], [352.151611, 25.0], [352.473999, 61.0], [353.065399, 999.0], [363.056396, 77.0], [375.048187, 58.0], [728.990479, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 124.0525 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_H:scan:752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328685", "EXTRACTSCAN": "7146", "SCANS": "7146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-5930000000-5ee685926b2cd99d1f58"}, "peaks": [[57.033798, 37.0], [58.0289, 11.0], [59.0131, 197.0], [69.033798, 13.0], [71.013298, 119.0], [72.992599, 30.0], [73.028801, 21.0], [75.008202, 157.0], [79.957001, 20.0], [80.9646, 12.0], [85.028999, 400.0], [87.0084, 76.0], [89.024002, 43.0], [95.013496, 140.0], [96.959702, 10.0], [97.029198, 74.0], [99.008499, 145.0], [101.024101, 16.0], [103.003403, 50.0], [111.008499, 18.0], [113.0243, 732.0], [114.027702, 22.0], [115.003502, 42.0], [117.019302, 73.0], [121.029404, 46.0], [123.045097, 999.0], [124.0485, 41.0], [128.107895, 12.0], [129.019302, 47.0], [157.014297, 16.0], [162.022995, 46.0], [171.048599, 15.0], [175.001007, 10.0], [175.024902, 121.0], [198.113998, 33.0], [220.062302, 13.0], [241.119705, 185.0], [242.122696, 13.0], [257.151886, 26.0], [257.187286, 209.0], [298.166199, 13.0], [299.078003, 171.0], [299.114014, 20.0], [299.157501, 37.0], [299.196503, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 43.0009 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_16.12:scan:2409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328686", "EXTRACTSCAN": "7147", "SCANS": "7147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0070190000-451b85554ca278a17059"}, "peaks": [[210.008804, 33.0], [237.223694, 238.0], [253.253296, 37.0], [254.249802, 89.0], [254.285294, 17.0], [255.225403, 12.0], [255.239807, 47.0], [263.235687, 61.0], [266.250885, 14.0], [268.269012, 13.0], [280.266815, 495.0], [296.26059, 62.0], [296.286011, 26.0], [298.298706, 10.0], [315.064514, 102.0], [447.158295, 80.0], [488.486115, 85.0], [504.476715, 111.0], [506.486603, 106.0], [506.523987, 31.0], [534.824097, 35.0], [536.50708, 999.0], [561.51532, 17.0], [579.342773, 14.0], [579.447205, 17.0], [579.494507, 14.0], [579.53009, 68.0], [579.566772, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 753.4676 Da; putative annotation: N/A; putative formula: C41H63N5O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "914.513000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328687", "EXTRACTSCAN": "7148", "SCANS": "7148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mi-6910010130-1001cbb950319910435f"}, "peaks": [[71.012802, 606.0], [73.028397, 360.0], [79.512802, 62.0], [80.875801, 60.0], [83.012604, 82.0], [85.028397, 237.0], [86.291496, 60.0], [87.343002, 60.0], [89.0233, 210.0], [95.012604, 66.0], [97.028503, 74.0], [97.736, 58.0], [99.007599, 109.0], [101.020401, 58.0], [101.0233, 712.0], [103.038803, 153.0], [107.264503, 59.0], [109.100502, 61.0], [113.023499, 417.0], [119.033798, 117.0], [125.023499, 91.0], [143.034103, 136.0], [159.0289, 144.0], [161.044693, 611.0], [163.059692, 80.0], [203.089905, 57.0], [224.199997, 63.0], [257.191589, 70.0], [289.093689, 71.0], [297.03949, 64.0], [376.359985, 65.0], [402.194611, 59.0], [576.387512, 298.0], [722.44873, 516.0], [868.505615, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 538.2626 Da; putative annotation: N/A; putative formula: C24H42O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "879.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328688", "EXTRACTSCAN": "7149", "SCANS": "7149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3709100000-b6603cd9bbe2d8795521"}, "peaks": [[71.012703, 92.0], [83.012802, 58.0], [85.028297, 20.0], [87.007698, 53.0], [89.0233, 179.0], [95.012604, 11.0], [101.0233, 73.0], [113.023399, 164.0], [115.075401, 283.0], [119.033897, 81.0], [125.0233, 14.0], [129.091003, 12.0], [131.034195, 23.0], [143.033997, 63.0], [161.044495, 72.0], [179.055298, 168.0], [323.097595, 197.0], [341.108002, 999.0], [439.181305, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 376.1173 Da; putative annotation: N/A; putative formula: C20H16N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328689", "EXTRACTSCAN": "7150", "SCANS": "7150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-6942000000-15cb778bd20a15377c78"}, "peaks": [[52.3228, 17.0], [57.033501, 71.0], [59.012798, 56.0], [80.583801, 19.0], [85.028397, 999.0], [91.861702, 20.0], [95.1269, 16.0], [97.295197, 17.0], [101.2453, 16.0], [103.002602, 19.0], [104.675102, 17.0], [107.7658, 18.0], [115.002602, 21.0], [129.018204, 288.0], [130.901901, 21.0], [133.012894, 30.0], [147.029007, 273.0], [173.008194, 49.0], [191.018997, 880.0], [194.330002, 19.0], [195.450699, 19.0], [207.338593, 18.0], [209.029495, 543.0], [215.519302, 71.0], [217.529297, 18.0], [229.097397, 31.0], [235.399597, 21.0], [241.556702, 20.0], [251.953003, 18.0], [256.723999, 19.0], [269.1987, 18.0], [303.498505, 60.0], [303.516693, 34.0], [351.134491, 277.0], [377.113312, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 572.4293 Da; putative annotation: N/A; putative formula: C32H60O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.464000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:3007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328690", "EXTRACTSCAN": "7151", "SCANS": "7151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-1900000000-f962833cd72497dbdd2f"}, "peaks": [[73.027901, 35.0], [79.053802, 40.0], [81.032997, 47.0], [83.963898, 22.0], [85.028198, 62.0], [87.043503, 223.0], [97.064499, 119.0], [99.043701, 65.0], [101.059196, 117.0], [105.033096, 59.0], [109.064499, 47.0], [110.230698, 30.0], [111.080002, 79.0], [113.059196, 98.0], [123.0438, 413.0], [123.079903, 29.0], [127.074997, 67.0], [135.043701, 445.0], [139.074799, 44.0], [149.022797, 194.0], [167.033798, 999.0], [167.047607, 54.0], [169.0858, 85.0], [179.033905, 552.0], [189.985199, 26.0], [239.492096, 24.0], [246.697205, 25.0], [260.935089, 27.0], [280.119293, 223.0], [739.460205, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Secoisolariciresinol (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H2:scan:1024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328691", "EXTRACTSCAN": "7152", "SCANS": "7152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0908000000-3641a0e02a9d0d4049a2"}, "peaks": [[59.013302, 23.0], [66.104103, 20.0], [71.0131, 18.0], [98.012901, 20.0], [109.029297, 31.0], [121.029503, 28.0], [122.037598, 55.0], [125.096497, 23.0], [150.032593, 74.0], [165.055695, 498.0], [166.027496, 25.0], [179.071594, 67.0], [180.043198, 25.0], [181.051193, 108.0], [195.066498, 165.0], [201.025101, 23.0], [205.775299, 20.0], [315.126007, 21.0], [346.142212, 56.0], [361.165894, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 226.1204 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A1:scan:652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328692", "EXTRACTSCAN": "7153", "SCANS": "7153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7r-9630000000-0a159f8e0b2f126e447c"}, "peaks": [[54.1446, 65.0], [55.6292, 67.0], [59.008598, 83.0], [59.013302, 999.0], [71.013397, 372.0], [73.899696, 72.0], [77.357101, 73.0], [85.029099, 109.0], [85.519402, 69.0], [89.024399, 522.0], [101.0243, 322.0], [113.0243, 230.0], [119.034798, 88.0], [152.084503, 100.0], [153.092499, 167.0], [168.043106, 204.0], [179.055405, 127.0], [181.123703, 320.0], [183.066193, 194.0], [225.1129, 852.0], [274.120087, 90.0], [383.915894, 93.0], [405.176086, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 278.0549 Da; putative annotation: N/A; putative formula: C13H14N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:2727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328693", "EXTRACTSCAN": "7154", "SCANS": "7154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-067i-0910100000-b16096d63a522ce6271c"}, "peaks": [[55.618801, 12.0], [57.359501, 11.0], [79.956902, 42.0], [80.695297, 11.0], [81.570503, 11.0], [91.018799, 49.0], [91.577301, 12.0], [93.034203, 23.0], [96.960098, 54.0], [101.340302, 14.0], [108.021698, 55.0], [109.029701, 73.0], [111.045303, 34.0], [121.029701, 25.0], [123.045403, 66.0], [125.024101, 15.0], [135.008804, 130.0], [137.024704, 64.0], [138.032104, 170.0], [139.040207, 71.0], [149.024399, 118.0], [150.032303, 18.0], [151.040298, 69.0], [152.011398, 108.0], [153.019302, 99.0], [161.0242, 17.0], [164.104095, 13.0], [165.019104, 53.0], [166.027206, 999.0], [167.034897, 109.0], [178.028107, 13.0], [181.050705, 593.0], [190.369293, 14.0], [197.022507, 83.0], [211.061401, 215.0], [218.996597, 14.0], [261.0065, 23.0], [291.018005, 51.0], [297.061707, 84.0], [459.059998, 591.0], [459.344299, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 288.0846 Da; putative annotation: N/A; putative formula: C12H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328694", "EXTRACTSCAN": "7155", "SCANS": "7155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-6ff0da4970a7e573e5cd"}, "peaks": [[71.013496, 31.0], [73.028801, 82.0], [75.841301, 30.0], [93.033897, 190.0], [99.008202, 44.0], [99.0448, 58.0], [111.044601, 179.0], [125.023697, 209.0], [135.524902, 27.0], [137.023895, 116.0], [155.034805, 118.0], [173.045105, 999.0], [173.528, 35.0], [173.540894, 385.0], [174.049194, 43.0], [191.055695, 58.0], [268.939911, 33.0], [287.076202, 41.0], [328.005005, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 30.0119 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:2508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328695", "EXTRACTSCAN": "7156", "SCANS": "7156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-9700000000-d7971db428f940d42119"}, "peaks": [[53.041698, 18.0], [55.019299, 82.0], [57.002201, 22.0], [57.035, 137.0], [59.014198, 822.0], [69.034698, 32.0], [71.014099, 174.0], [72.992599, 59.0], [73.029404, 86.0], [75.010696, 16.0], [81.034897, 52.0], [83.013802, 103.0], [85.029503, 590.0], [87.009399, 15.0], [87.046303, 16.0], [89.024399, 276.0], [97.028702, 63.0], [99.045197, 17.0], [101.024101, 37.0], [113.023499, 30.0], [115.042297, 14.0], [125.023804, 19.0], [129.019394, 29.0], [131.034698, 395.0], [143.036102, 31.0], [159.031601, 35.0], [161.0457, 663.0], [177.043701, 11.0], [179.056305, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:1129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328696", "EXTRACTSCAN": "7157", "SCANS": "7157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0309000000-261683a9e88a8bce1c07"}, "peaks": [[54.2738, 12.0], [59.012402, 70.0], [62.748798, 12.0], [72.165703, 13.0], [74.629601, 14.0], [76.8311, 12.0], [79.233704, 12.0], [108.020302, 25.0], [109.027901, 35.0], [121.028198, 55.0], [122.035698, 31.0], [135.043396, 22.0], [137.059402, 56.0], [141.751602, 15.0], [144.8909, 15.0], [146.959595, 28.0], [147.043793, 38.0], [153.124893, 14.0], [163.075302, 74.0], [165.054703, 126.0], [174.955002, 59.0], [176.352493, 15.0], [190.401596, 15.0], [191.070297, 40.0], [207.102203, 197.0], [304.966888, 17.0], [329.139313, 999.0], [337.717987, 15.0], [347.149811, 62.0], [389.160492, 879.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde (delta mass: 135.9748 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:3949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328697", "EXTRACTSCAN": "7158", "SCANS": "7158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0009000000-97fa073ab59feaebafa0"}, "peaks": [[164.926605, 15.0], [175.0392, 25.0], [176.047104, 10.0], [230.094406, 59.0], [231.102402, 18.0], [369.207001, 999.0], [505.182587, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 280.2034 Da; putative annotation: N/A; putative formula: C17H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328698", "EXTRACTSCAN": "7159", "SCANS": "7159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9120200000-93aaf315725e3e83bcc6"}, "peaks": [[53.584, 93.0], [57.0331, 262.0], [57.84, 98.0], [59.012402, 260.0], [66.0392, 109.0], [71.012398, 405.0], [72.9916, 203.0], [75.007301, 999.0], [85.028, 914.0], [91.793098, 210.0], [95.012199, 146.0], [100.975403, 114.0], [113.022903, 598.0], [216.572296, 125.0], [216.596893, 121.0], [279.196686, 446.0], [287.2789, 161.0], [397.203003, 207.0], [404.711304, 152.0], [455.229706, 892.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 830.1691 Da; putative annotation: N/A; putative formula: C41H34O19)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1171.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-2_Neg_high:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328699", "EXTRACTSCAN": "7160", "SCANS": "7160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0129000000-3729859c2c327a4f8459"}, "peaks": [[113.022499, 32.0], [113.023201, 43.0], [113.023804, 35.0], [119.033897, 36.0], [143.033798, 33.0], [161.043594, 34.0], [161.044693, 37.0], [179.051193, 43.0], [179.052505, 95.0], [179.053696, 153.0], [179.054993, 169.0], [179.056305, 115.0], [179.057602, 59.0], [237.083801, 38.0], [237.085693, 117.0], [237.087708, 208.0], [237.0896, 284.0], [237.091599, 234.0], [237.093597, 139.0], [237.095505, 50.0], [239.085297, 38.0], [239.087296, 33.0], [275.044189, 30.0], [275.0466, 33.0], [341.093811, 50.0], [341.097198, 181.0], [341.100494, 489.0], [341.103912, 820.0], [341.1073, 999.0], [341.110687, 736.0], [341.114105, 415.0], [341.117401, 132.0], [341.120789, 36.0], [342.103699, 48.0], [342.107086, 82.0], [342.110504, 102.0], [342.113892, 75.0], [342.11731, 42.0], [343.104492, 31.0], [343.10791, 56.0], [343.111298, 78.0], [343.114685, 65.0], [343.118103, 39.0], [513.135986, 36.0], [513.142273, 51.0], [513.148499, 42.0], [515.138489, 41.0], [515.144775, 41.0], [617.15271, 30.0], [617.161011, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 578.0318 Da; putative annotation: N/A; putative formula: C24H22N2O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:5934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328700", "EXTRACTSCAN": "7161", "SCANS": "7161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4923020000-1bbf91edd0c0220c1646"}, "peaks": [[59.012199, 128.0], [59.8134, 18.0], [71.012199, 41.0], [74.023201, 289.0], [75.007202, 61.0], [84.400002, 20.0], [85.022301, 25.0], [85.027901, 272.0], [95.012199, 123.0], [99.007004, 90.0], [103.0019, 60.0], [110.939201, 214.0], [113.022697, 999.0], [117.017799, 28.0], [129.610306, 19.0], [147.014893, 18.0], [157.012405, 32.0], [171.959793, 20.0], [175.023193, 335.0], [192.064407, 221.0], [232.654999, 21.0], [286.9711, 460.0], [322.947998, 705.0], [323.951599, 26.0], [324.945801, 28.0], [407.118988, 48.0], [494.661102, 20.0], [538.002625, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 477.9293 Da; putative annotation: N/A; putative formula: C19H10O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "652.954000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328701", "EXTRACTSCAN": "7162", "SCANS": "7162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-3925000000-5e2ee72e37b801964b06"}, "peaks": [[57.0331, 20.0], [59.012299, 132.0], [71.012299, 40.0], [72.991699, 12.0], [75.007103, 73.0], [85.027901, 269.0], [87.007103, 14.0], [89.023003, 10.0], [95.012199, 129.0], [99.007103, 107.0], [103.002098, 57.0], [110.939301, 72.0], [112.936401, 163.0], [113.022697, 999.0], [114.026299, 28.0], [114.933502, 41.0], [115.001801, 20.0], [117.017601, 39.0], [129.017395, 29.0], [157.012604, 21.0], [175.022903, 383.0], [176.026794, 12.0], [223.059006, 19.0], [286.971313, 134.0], [287.974609, 10.0], [288.968201, 313.0], [289.971985, 14.0], [290.965698, 87.0], [322.947601, 63.0], [324.945007, 563.0], [325.948914, 17.0], [326.942108, 399.0], [327.945099, 15.0], [328.940308, 52.0], [346.927094, 31.0], [406.946899, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 577.8603 Da; putative annotation: N/A; putative formula: C22H14N2O-1S9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "752.885000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:5812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328702", "EXTRACTSCAN": "7163", "SCANS": "7163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-4923002000-97819f85838dc87d1393"}, "peaks": [[57.033001, 29.0], [59.012299, 135.0], [69.974998, 18.0], [71.012299, 26.0], [75.007004, 55.0], [85.027802, 258.0], [85.082001, 17.0], [87.006798, 28.0], [95.012001, 105.0], [96.787598, 23.0], [99.007004, 88.0], [103.002098, 52.0], [110.939201, 166.0], [112.936302, 66.0], [113.022598, 999.0], [115.002403, 21.0], [117.016899, 40.0], [129.017395, 30.0], [157.012299, 20.0], [172.561798, 19.0], [175.022797, 344.0], [250.188202, 21.0], [259.249115, 18.0], [286.970886, 305.0], [288.968292, 151.0], [322.947815, 328.0], [324.944489, 337.0], [382.8974, 22.0], [670.882202, 515.0], [713.963379, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 471.8786 Da; putative annotation: N/A; putative formula: C16H12N2O-1S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.903000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:5726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328703", "EXTRACTSCAN": "7164", "SCANS": "7164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3924000000-f44f0dcca697099a198a"}, "peaks": [[57.033001, 13.0], [59.012299, 123.0], [71.012299, 45.0], [75.007202, 81.0], [85.027901, 276.0], [87.007103, 24.0], [89.022797, 13.0], [95.012299, 121.0], [99.007103, 109.0], [103.0019, 64.0], [110.939301, 274.0], [113.022697, 999.0], [115.001999, 20.0], [117.017502, 43.0], [129.017593, 37.0], [148.770096, 10.0], [157.012802, 18.0], [175.022995, 371.0], [210.991104, 11.0], [286.971008, 532.0], [322.947815, 943.0], [323.950806, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 294.1827 Da; putative annotation: N/A; putative formula: C17H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:11968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328704", "EXTRACTSCAN": "7165", "SCANS": "7165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9541000000-f73ea310ff7bd0f3f9d1"}, "peaks": [[56.543701, 107.0], [59.013199, 503.0], [62.191399, 103.0], [62.699799, 108.0], [70.223701, 136.0], [71.013298, 331.0], [72.906097, 141.0], [73.074898, 121.0], [77.554901, 120.0], [81.325401, 147.0], [85.029099, 175.0], [85.426102, 116.0], [89.024101, 940.0], [91.913002, 420.0], [101.024101, 288.0], [103.675102, 135.0], [112.985497, 196.0], [113.0242, 166.0], [118.353798, 129.0], [119.034798, 194.0], [126.993599, 154.0], [130.527496, 143.0], [131.6259, 155.0], [155.921997, 137.0], [158.200897, 150.0], [167.107697, 171.0], [169.014008, 266.0], [204.552002, 144.0], [226.799805, 131.0], [238.357803, 179.0], [247.169403, 166.0], [248.157898, 142.0], [265.181, 999.0], [274.327789, 138.0], [329.233795, 168.0], [341.109589, 236.0], [360.427185, 141.0], [450.960907, 158.0], [510.969208, 155.0], [627.413513, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 468.2355 Da; putative annotation: N/A; putative formula: C24H36O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:11826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328705", "EXTRACTSCAN": "7166", "SCANS": "7166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9821000000-1d3ef9ed2295233a4350"}, "peaks": [[57.350101, 117.0], [59.0131, 999.0], [60.206402, 124.0], [62.478298, 121.0], [66.164803, 148.0], [68.926003, 125.0], [71.0131, 626.0], [76.718102, 130.0], [85.028801, 212.0], [89.024002, 380.0], [91.529602, 154.0], [92.130402, 144.0], [101.024002, 701.0], [103.848396, 139.0], [106.259003, 143.0], [112.985603, 424.0], [113.0243, 358.0], [131.034805, 344.0], [149.045303, 231.0], [159.029602, 148.0], [160.309402, 160.0], [161.045303, 361.0], [167.167297, 165.0], [238.908493, 145.0], [275.712585, 147.0], [280.799713, 154.0], [282.514404, 153.0], [295.8461, 155.0], [310.098999, 139.0], [335.708405, 149.0], [339.1026, 172.0], [377.138397, 152.0], [513.016479, 166.0], [536.642395, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Seguinoside D (delta mass: 262.0842 Da; putative annotation: N/A; putative formula: C14H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_RA2_01_8464:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328706", "EXTRACTSCAN": "7167", "SCANS": "7167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0600090000-404da15c519d65a70b0f"}, "peaks": [[93.0373, 18.0], [93.555298, 11.0], [136.217606, 11.0], [137.024002, 855.0], [163.035599, 11.0], [167.048096, 18.0], [198.992203, 10.0], [259.004608, 10.0], [260.004608, 12.0], [385.125702, 28.0], [486.854187, 12.0], [522.068115, 12.0], [522.267822, 13.0], [523.147583, 999.0], [524.151001, 116.0], [525.14679, 32.0], [691.080078, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mussaenosidic acid (delta mass: 376.1227 Da; putative annotation: N/A; putative formula: C23H21O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_GC9_01_8322:scan:213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328707", "EXTRACTSCAN": "7168", "SCANS": "7168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0849000000-fae5f62fe712a024ace0"}, "peaks": [[101.031898, 28.0], [107.050201, 31.0], [110.049797, 11.0], [110.645103, 10.0], [113.025398, 40.0], [119.0298, 25.0], [125.059601, 164.0], [143.042099, 21.0], [151.075897, 305.0], [159.028793, 12.0], [161.044998, 40.0], [169.087494, 190.0], [179.055801, 47.0], [195.064697, 16.0], [205.077896, 14.0], [213.076202, 471.0], [214.076004, 12.0], [253.9711, 11.0], [373.109711, 11.0], [375.130798, 999.0], [376.131592, 20.0], [378.51181, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01684 Esculetin (delta mass: 87.9793 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:6327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328708", "EXTRACTSCAN": "7169", "SCANS": "7169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-4930000000-da2f2b6119fef85f6861"}, "peaks": [[50.013199, 79.0], [59.709599, 92.0], [64.4104, 82.0], [67.343399, 84.0], [72.996002, 86.0], [73.105003, 89.0], [73.385902, 94.0], [77.266296, 80.0], [84.200996, 83.0], [91.912498, 152.0], [91.914902, 154.0], [91.992302, 84.0], [121.029297, 123.0], [123.899696, 109.0], [135.469299, 96.0], [139.317001, 88.0], [149.024506, 196.0], [151.040604, 105.0], [177.019196, 999.0], [178.022598, 230.0], [193.013901, 452.0], [221.009003, 916.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PHENYLACETIC ACID (delta mass: 87.9805 Da; putative annotation: N/A; putative formula: C3H4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:1138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328709", "EXTRACTSCAN": "7170", "SCANS": "7170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0900000000-9e42e4c3397051ff1156"}, "peaks": [[93.036201, 43.0], [106.037399, 46.0], [106.0476, 46.0], [107.050301, 999.0], [130.994797, 77.0], [134.036194, 78.0], [135.046707, 537.0], [150.994095, 83.0], [179.060104, 121.0], [187.990494, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 160.11 Da; putative annotation: N/A; putative formula: C8H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:10475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328710", "EXTRACTSCAN": "7171", "SCANS": "7171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7559100000-2d6ea78150f2fc7af703"}, "peaks": [[50.260201, 38.0], [50.680801, 35.0], [53.205898, 38.0], [55.451698, 39.0], [71.7202, 42.0], [72.110397, 43.0], [72.555901, 45.0], [73.189697, 43.0], [83.049797, 492.0], [83.158997, 44.0], [87.798599, 45.0], [89.0242, 60.0], [91.9142, 132.0], [93.034302, 92.0], [98.973396, 45.0], [99.044998, 69.0], [99.138397, 53.0], [109.029503, 91.0], [111.360497, 47.0], [116.928596, 65.0], [121.029404, 468.0], [130.944397, 72.0], [178.987106, 52.0], [189.092102, 140.0], [193.871506, 52.0], [205.086899, 733.0], [205.893997, 47.0], [206.090103, 96.0], [276.756592, 47.0], [299.990387, 53.0], [309.112793, 84.0], [311.128815, 999.0], [312.132385, 270.0], [312.626404, 51.0], [355.405487, 56.0], [391.291199, 65.0], [408.44339, 56.0], [413.713409, 63.0], [461.663788, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 344.1834 Da; putative annotation: N/A; putative formula: C17H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Final:scan:10649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328711", "EXTRACTSCAN": "7172", "SCANS": "7172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-9712200000-bcb191ac86d2b2baa740"}, "peaks": [[51.343498, 132.0], [53.849499, 136.0], [57.103401, 155.0], [58.618301, 174.0], [59.0131, 314.0], [59.581799, 145.0], [60.769001, 162.0], [62.405602, 157.0], [67.920898, 168.0], [69.481003, 161.0], [71.013298, 371.0], [75.195396, 176.0], [76.829803, 160.0], [85.029198, 302.0], [89.024002, 528.0], [92.528, 173.0], [96.974197, 163.0], [101.024399, 307.0], [102.524803, 177.0], [112.4076, 175.0], [113.024399, 208.0], [131.035004, 501.0], [161.024399, 999.0], [161.045593, 325.0], [169.014297, 383.0], [204.065201, 194.0], [231.8965, 186.0], [254.351395, 202.0], [263.785797, 179.0], [315.181702, 318.0], [326.812195, 189.0], [344.587189, 187.0], [378.982697, 190.0], [418.033295, 206.0], [447.22821, 210.0], [447.951385, 196.0], [493.209412, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 238.0453 Da; putative annotation: N/A; putative formula: C15H10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:5220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328712", "EXTRACTSCAN": "7173", "SCANS": "7173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9800000000-3685ba9fadd9252e0fd5"}, "peaks": [[34.9743, 63.0], [45.994598, 54.0], [57.973801, 54.0], [58.837399, 54.0], [59.011002, 317.0], [61.0065, 54.0], [61.986301, 359.0], [65.210503, 54.0], [71.011902, 317.0], [71.566002, 54.0], [73.028603, 127.0], [74.028801, 54.0], [75.009102, 54.0], [78.915901, 54.0], [83.019096, 54.0], [85.027397, 54.0], [87.005997, 190.0], [89.0205, 999.0], [90.023102, 63.0], [95.006599, 63.0], [97.029503, 127.0], [98.032997, 63.0], [99.009499, 127.0], [101.020699, 254.0], [105.014503, 63.0], [111.006599, 63.0], [113.023499, 317.0], [115.046501, 63.0], [119.034401, 537.0], [129.017899, 63.0], [131.037094, 63.0], [141.015793, 190.0], [143.027298, 127.0], [147.023102, 63.0], [149.047607, 63.0], [159.032104, 127.0], [161.042892, 254.0], [161.683807, 54.0], [162.050293, 63.0], [179.055099, 513.0], [180.058899, 127.0], [180.997299, 63.0], [248.939102, 54.0], [250.945404, 54.0], [260.382904, 54.0], [261.056885, 54.0], [262.070587, 54.0], [284.994995, 54.0], [307.1539, 54.0], [417.198792, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 88.0171 Da; putative annotation: N/A; putative formula: C4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328713", "EXTRACTSCAN": "7174", "SCANS": "7174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-7900000000-a1f3978fd38e274ba2d8"}, "peaks": [[31.990499, 15.0], [43.016399, 30.0], [44.997398, 30.0], [59.011002, 342.0], [60.020401, 30.0], [69.030296, 46.0], [71.010696, 484.0], [72.0149, 135.0], [72.793404, 15.0], [73.027397, 468.0], [74.032402, 30.0], [81.034798, 30.0], [82.036003, 30.0], [83.012703, 83.0], [84.014397, 30.0], [85.027397, 46.0], [86.0308, 15.0], [87.005997, 249.0], [88.003799, 15.0], [89.0205, 681.0], [90.025803, 181.0], [95.0093, 46.0], [97.030899, 318.0], [98.032997, 258.0], [99.009499, 30.0], [101.023499, 999.0], [102.0261, 648.0], [107.030197, 15.0], [113.022102, 146.0], [114.025299, 108.0], [115.039001, 110.0], [116.039101, 76.0], [119.032898, 168.0], [120.037804, 76.0], [125.023399, 61.0], [126.0233, 61.0], [131.032303, 76.0], [132.041306, 15.0], [133.042801, 15.0], [143.030701, 233.0], [144.037598, 92.0], [149.040802, 61.0], [150.047897, 46.0], [161.042892, 452.0], [162.044998, 181.0], [179.059006, 391.0], [180.055206, 259.0], [221.062698, 46.0], [222.070999, 133.0], [323.059204, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 116.0633 Da; putative annotation: N/A; putative formula: C9H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_80_EMR_04_N-20_NC_Hilic_neg-EMR_04_N-20_NC:scan:507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328714", "EXTRACTSCAN": "7175", "SCANS": "7175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-4960000000-62ca0415c9d38d58c323"}, "peaks": [[41.9967, 12.0], [43.019798, 46.0], [55.019001, 55.0], [57.0345, 70.0], [59.013401, 236.0], [69.035599, 41.0], [71.013702, 126.0], [73.0289, 155.0], [85.029503, 94.0], [89.023102, 23.0], [89.031502, 17.0], [95.014297, 30.0], [96.957703, 33.0], [97.028702, 154.0], [99.0457, 31.0], [100.715401, 12.0], [101.024803, 689.0], [103.040398, 94.0], [113.022202, 105.0], [115.039001, 102.0], [121.075798, 14.0], [131.032501, 35.0], [133.068802, 57.0], [143.0336, 29.0], [145.055496, 44.0], [147.055298, 22.0], [149.066803, 23.0], [161.045105, 55.0], [163.0616, 803.0], [183.013199, 67.0], [233.019196, 28.0], [296.986603, 159.0], [297.031586, 21.0], [297.063812, 64.0], [297.083588, 32.0], [297.099091, 21.0], [297.136597, 999.0], [297.244995, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 352.2644 Da; putative annotation: N/A; putative formula: C20H37N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:1618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328715", "EXTRACTSCAN": "7176", "SCANS": "7176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0far-7491050000-d6210bbe1a48366f7a83"}, "peaks": [[56.256199, 122.0], [58.2332, 132.0], [59.012402, 497.0], [71.012398, 381.0], [89.023102, 517.0], [101.023003, 457.0], [113.0233, 211.0], [161.045197, 240.0], [233.360794, 135.0], [244.9189, 119.0], [253.093094, 361.0], [275.569214, 136.0], [277.217804, 602.0], [290.533905, 147.0], [295.228302, 451.0], [317.439301, 131.0], [343.881287, 126.0], [509.797302, 164.0], [531.315125, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 79.9577 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328716", "EXTRACTSCAN": "7177", "SCANS": "7177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1569400000-6242d2cc81c30d077ce6"}, "peaks": [[57.033199, 13.0], [74.247299, 13.0], [79.9561, 81.0], [91.862801, 19.0], [96.958702, 27.0], [108.389297, 15.0], [109.028297, 134.0], [121.028099, 75.0], [128.805893, 18.0], [147.044098, 16.0], [149.060196, 22.0], [163.075195, 22.0], [165.054703, 163.0], [177.619095, 17.0], [179.070206, 108.0], [205.084198, 23.0], [207.102402, 464.0], [229.017197, 20.0], [245.013397, 109.0], [259.028015, 69.0], [287.139893, 96.0], [329.139709, 999.0], [330.14389, 54.0], [406.189392, 19.0], [408.283905, 72.0], [409.095886, 409.0], [409.219788, 18.0], [409.288208, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 500.3167 Da; putative annotation: N/A; putative formula: C29H45N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:4032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328717", "EXTRACTSCAN": "7178", "SCANS": "7178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2400900000-96776676ae0b4c4c2f6b"}, "peaks": [[55.477299, 15.0], [55.4804, 42.0], [59.012501, 31.0], [71.012497, 28.0], [75.007401, 18.0], [85.028503, 99.0], [95.012497, 31.0], [99.007797, 29.0], [103.002296, 35.0], [113.023201, 335.0], [117.0177, 17.0], [175.023499, 83.0], [499.311615, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S2_W1:scan:1175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328718", "EXTRACTSCAN": "7179", "SCANS": "7179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-110028ad9614d3c60c86"}, "peaks": [[65.9981, 13.0], [79.957298, 23.0], [89.005302, 20.0], [92.052498, 20.0], [99.009903, 10.0], [100.0121, 10.0], [112.037003, 41.0], [115.042999, 22.0], [116.051903, 67.0], [118.0289, 11.0], [118.065102, 17.0], [128.055695, 41.0], [131.036407, 18.0], [144.044296, 999.0], [146.057205, 60.0], [146.069107, 28.0], [147.065308, 19.0], [172.038803, 133.0], [190.047699, 65.0], [190.076294, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 390.0838 Da; putative annotation: N/A; putative formula: C15H23N2O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_049:scan:1282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328719", "EXTRACTSCAN": "7180", "SCANS": "7180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3900000000-c2c9bb8218d04df4a2f7"}, "peaks": [[59.013699, 151.0], [85.029404, 118.0], [95.013901, 92.0], [96.960197, 258.0], [107.8797, 64.0], [113.0243, 999.0], [175.025208, 518.0], [241.001404, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100978 Quercetin-3-Glucuronide|Quer-3-GlcA|Miquelianin|Querciturone (delta mass: 287.0858 Da; putative annotation: N/A; putative formula: C11H18N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "764.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:3437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328720", "EXTRACTSCAN": "7181", "SCANS": "7181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1925600000-61516e84f9a07879e384"}, "peaks": [[61.898602, 40.0], [65.002701, 45.0], [66.900002, 28.0], [70.435997, 31.0], [76.112503, 33.0], [107.014, 122.0], [109.029198, 77.0], [109.278999, 36.0], [121.029503, 148.0], [151.003799, 674.0], [155.965897, 43.0], [163.003601, 103.0], [178.998795, 228.0], [202.496796, 40.0], [229.338699, 37.0], [245.046494, 69.0], [254.998093, 36.0], [255.029495, 100.0], [273.040405, 44.0], [283.025085, 65.0], [296.799896, 43.0], [301.035187, 847.0], [477.068115, 999.0], [624.505676, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060042:scan:684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328721", "EXTRACTSCAN": "7182", "SCANS": "7182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-dc046492043d4d2a96e4"}, "peaks": [[131.4944, 13.0], [161.022202, 11.0], [162.056, 999.0], [162.063705, 14.0], [163.059204, 19.0], [188.0354, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 212.0837 Da; putative annotation: N/A; putative formula: C14H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_49RZM_BESC-360-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run599:scan:2586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328722", "EXTRACTSCAN": "7183", "SCANS": "7183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-1923000000-ecfa849f6113b1f3409d"}, "peaks": [[83.013802, 71.0], [93.0345, 256.0], [124.016602, 53.0], [136.016693, 10.0], [138.032303, 24.0], [139.0401, 82.0], [150.032303, 38.0], [152.011505, 101.0], [165.019394, 49.0], [166.027206, 403.0], [177.019501, 13.0], [178.027206, 57.0], [181.050705, 999.0], [181.059494, 17.0], [181.065094, 14.0], [189.055801, 18.0], [193.050705, 205.0], [202.078796, 79.0], [202.095993, 15.0], [226.063705, 14.0], [254.058502, 29.0], [269.082001, 16.0], [287.09259, 501.0], [299.09259, 27.0], [325.184387, 20.0], [393.134491, 690.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 129.9497 Da; putative annotation: N/A; putative formula: H-2N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:13058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328723", "EXTRACTSCAN": "7184", "SCANS": "7184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-64d1ef4b4ba2191a6f3e"}, "peaks": [[96.959702, 67.0], [183.008804, 222.0], [184.016296, 62.0], [190.852402, 63.0], [325.185486, 999.0], [391.222198, 68.0], [391.241486, 90.0], [397.207214, 91.0], [397.228607, 239.0], [409.251099, 36.0], [455.12381, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [7'-Formyl-3,4'-dihydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_GA5_01_8202:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328724", "EXTRACTSCAN": "7185", "SCANS": "7185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0000900000-e21e766166b4cd004222"}, "peaks": [[134.977905, 35.0], [150.440704, 16.0], [156.502808, 15.0], [183.4711, 22.0], [221.720505, 17.0], [235.086105, 38.0], [302.983002, 20.0], [304.011108, 14.0], [357.213104, 11.0], [378.98941, 25.0], [385.201385, 24.0], [445.227692, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 1072.3459 Da; putative annotation: N/A; putative formula: C54H56N8O12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1413.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:10725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328725", "EXTRACTSCAN": "7186", "SCANS": "7186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009000000-4f6b25ecdb02c448cf7f"}, "peaks": [[101.023499, 13.0], [119.034203, 15.0], [161.044006, 12.0], [179.054993, 58.0], [253.214706, 11.0], [267.230103, 10.0], [341.10611, 999.0], [387.111908, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 75.0318 Da; putative annotation: N/A; putative formula: C2H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N12_D2_2_NEG:scan:659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328726", "EXTRACTSCAN": "7187", "SCANS": "7187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-1910000000-b6e99a6bda97c5c558ac"}, "peaks": [[56.0634, 10.0], [60.864601, 10.0], [61.5452, 11.0], [68.997299, 27.0], [69.0187, 12.0], [70.0653, 11.0], [73.028503, 22.0], [74.795303, 11.0], [75.007698, 18.0], [79.956299, 95.0], [80.964302, 50.0], [93.033897, 13.0], [94.028999, 37.0], [94.894501, 10.0], [95.012901, 142.0], [95.801498, 10.0], [95.951599, 11.0], [96.008102, 14.0], [97.398201, 10.0], [108.044502, 55.0], [109.028702, 26.0], [112.039497, 14.0], [116.0709, 71.0], [130.032898, 11.0], [135.943497, 13.0], [136.039505, 337.0], [137.014008, 12.0], [137.023605, 999.0], [138.0186, 29.0], [139.028107, 14.0], [139.039505, 45.0], [140.931198, 93.0], [152.034698, 26.0], [167.954605, 11.0], [168.066193, 38.0], [169.050095, 710.0], [179.863998, 12.0], [180.032898, 396.0], [181.895996, 15.0], [183.953293, 11.0], [194.044693, 23.0], [212.005295, 155.0], [212.056198, 187.0], [212.091507, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Hydroxycitric acid lactone (delta mass: 196.0744 Da; putative annotation: N/A; putative formula: C11H16O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_E11:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328727", "EXTRACTSCAN": "7188", "SCANS": "7188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-7900000000-2e0e361cde8c7091143d"}, "peaks": [[55.0187, 40.0], [57.034401, 75.0], [71.013901, 38.0], [73.029503, 614.0], [80.965202, 11.0], [83.013901, 421.0], [87.008904, 25.0], [87.056503, 10.0], [88.040497, 37.0], [99.008797, 420.0], [101.024498, 27.0], [116.072098, 31.0], [127.003799, 935.0], [129.104095, 12.0], [130.087601, 12.0], [142.998505, 56.0], [157.087204, 33.0], [157.134598, 12.0], [170.993805, 12.0], [189.004395, 999.0], [385.247711, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 238.0687 Da; putative annotation: N/A; putative formula: C8H14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E12_NEG:scan:72", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328728", "EXTRACTSCAN": "7189", "SCANS": "7189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9504000000-0b2057d13663cbc0c554"}, "peaks": [[55.017502, 20.0], [57.033298, 51.0], [58.0047, 24.0], [59.012501, 999.0], [59.0149, 12.0], [69.033203, 26.0], [71.012497, 450.0], [72.991699, 40.0], [73.028198, 214.0], [75.0075, 229.0], [83.012398, 40.0], [85.028198, 268.0], [87.007599, 64.0], [89.023102, 195.0], [95.012398, 13.0], [97.028297, 33.0], [99.0075, 32.0], [99.0438, 13.0], [101.023102, 491.0], [101.033203, 11.0], [103.038803, 134.0], [113.022903, 73.0], [115.038597, 14.0], [119.033699, 63.0], [127.038597, 33.0], [129.017807, 21.0], [131.0336, 35.0], [145.049393, 40.0], [163.059906, 510.0], [177.038895, 18.0], [181.070602, 341.0], [291.072815, 19.0], [309.083496, 13.0], [327.092804, 607.0], [327.130096, 755.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 190.0477 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328729", "EXTRACTSCAN": "7190", "SCANS": "7190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mr-9610000000-13d4ddc713b78427268b"}, "peaks": [[55.179501, 147.0], [57.033298, 282.0], [59.012501, 309.0], [62.504799, 146.0], [68.996696, 498.0], [71.012497, 302.0], [72.991699, 557.0], [73.028099, 470.0], [82.895599, 179.0], [85.028198, 756.0], [87.007401, 421.0], [90.2938, 184.0], [95.012604, 442.0], [107.334396, 168.0], [111.007599, 489.0], [113.023003, 999.0], [129.018204, 824.0], [131.033493, 269.0], [139.001495, 216.0], [175.023605, 427.0], [219.879501, 184.0], [268.094604, 183.0], [270.366302, 177.0], [353.364594, 219.0], [365.072815, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_04:scan:4594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328730", "EXTRACTSCAN": "7191", "SCANS": "7191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1914000000-f1dbe5452d7923ba8982"}, "peaks": [[50.090698, 69.0], [50.643799, 39.0], [57.035099, 72.0], [92.680702, 40.0], [116.927803, 91.0], [124.039597, 39.0], [127.820801, 46.0], [161.0242, 999.0], [250.070007, 194.0], [295.035187, 44.0], [307.09729, 518.0], [372.18689, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Emodin (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE60:scan:4944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328731", "EXTRACTSCAN": "7192", "SCANS": "7192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1190000000-8a5c101a360c28f943f3"}, "peaks": [[66.495903, 37.0], [79.957199, 44.0], [90.064903, 33.0], [96.959999, 233.0], [124.763702, 33.0], [129.882904, 32.0], [174.679398, 41.0], [178.026398, 31.0], [181.065704, 101.0], [197.060593, 100.0], [209.940796, 55.0], [209.950897, 70.0], [210.032303, 44.0], [225.055603, 835.0], [227.034698, 56.0], [241.050598, 233.0], [261.000885, 34.0], [269.04541, 999.0], [295.01001, 35.0], [301.566315, 36.0], [309.025299, 41.0], [313.418091, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 568.2131 Da; putative annotation: N/A; putative formula: C31H36O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC25_MSMS_650_750:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328732", "EXTRACTSCAN": "7193", "SCANS": "7193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-6941000000-b5d0643f06b92c9cfb71"}, "peaks": [[59.013, 437.0], [71.0131, 410.0], [72.433296, 67.0], [73.028801, 117.0], [81.742897, 66.0], [89.024101, 322.0], [92.078201, 193.0], [101.024399, 371.0], [113.0242, 98.0], [119.035103, 339.0], [131.034607, 106.0], [161.046097, 188.0], [179.056396, 999.0], [219.025406, 75.0], [221.067596, 754.0], [238.103302, 93.0], [249.542892, 71.0], [281.089508, 107.0], [341.10791, 154.0], [372.36261, 80.0], [383.120911, 176.0], [586.198425, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 416.3644 Da; putative annotation: N/A; putative formula: C28H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.389000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080533:NIST_STD_1_c_neg:scan:9156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328733", "EXTRACTSCAN": "7194", "SCANS": "7194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-4900140000-86cf268f66b6a9a23376"}, "peaks": [[75.0084, 250.0], [85.024002, 19.0], [85.029404, 428.0], [86.763603, 11.0], [87.007896, 78.0], [89.023804, 51.0], [95.013298, 183.0], [99.008102, 162.0], [101.023903, 15.0], [101.817398, 15.0], [102.1838, 13.0], [103.002899, 78.0], [111.009003, 12.0], [113.024399, 999.0], [115.003197, 31.0], [117.019402, 115.0], [129.019394, 52.0], [149.059906, 560.0], [157.013306, 24.0], [158.154099, 14.0], [175.024506, 208.0], [198.983505, 14.0], [279.028503, 15.0], [286.993896, 15.0], [295.228088, 21.0], [313.243286, 14.0], [338.986511, 16.0], [358.994202, 14.0], [400.332397, 239.0], [415.358612, 197.0], [476.409302, 14.0], [523.372681, 32.0], [528.83252, 16.0], [573.38269, 20.0], [573.460876, 18.0], [590.9953, 18.0], [591.390381, 937.0], [591.472595, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-diphospho-.alpha.-D-mannose (delta mass: 265.966 Da; putative annotation: N/A; putative formula: C8H11O2PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS267:Person20_RBC_youth_NEG:scan:561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328734", "EXTRACTSCAN": "7195", "SCANS": "7195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0000109000-2969faa1059ef899206d"}, "peaks": [[344.036285, 14.0], [344.041107, 16.0], [344.045898, 12.0], [362.045685, 14.0], [362.050903, 17.0], [362.056091, 13.0], [424.008301, 10.0], [441.998505, 33.0], [442.005493, 78.0], [442.012512, 115.0], [442.019501, 119.0], [442.026611, 86.0], [442.0336, 41.0], [442.040588, 10.0], [604.026184, 29.0], [604.037476, 217.0], [604.048706, 565.0], [604.059875, 903.0], [604.071106, 999.0], [604.082275, 779.0], [604.093628, 409.0], [604.104797, 121.0], [707.938171, 13.0], [707.952393, 31.0], [707.966614, 46.0], [707.980896, 48.0], [707.995117, 35.0], [708.009399, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 80.0571 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:4718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328735", "EXTRACTSCAN": "7196", "SCANS": "7196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2092000000-9c276f843cb1dd7304e2"}, "peaks": [[57.034302, 76.0], [57.034698, 87.0], [57.035099, 61.0], [59.013302, 84.0], [59.013699, 119.0], [59.014099, 108.0], [59.014599, 66.0], [73.0289, 64.0], [73.029503, 78.0], [87.007698, 77.0], [87.008499, 111.0], [87.009201, 98.0], [87.010002, 59.0], [97.065102, 59.0], [97.066002, 65.0], [239.063995, 152.0], [239.067505, 440.0], [239.070999, 758.0], [239.0746, 999.0], [239.078003, 788.0], [239.081604, 461.0], [239.085098, 148.0], [240.076508, 74.0], [240.080002, 70.0], [273.122498, 59.0], [273.126801, 144.0], [273.131104, 237.0], [273.135406, 278.0], [273.139709, 196.0], [273.144012, 106.0], [275.123413, 60.0], [275.127686, 83.0], [275.132111, 67.0], [318.196899, 62.0], [318.202301, 61.0], [318.229187, 73.0], [318.234589, 109.0], [318.23999, 100.0], [318.245392, 60.0], [319.028412, 60.0], [319.033813, 62.0], [319.108612, 64.0], [319.114014, 101.0], [319.119385, 106.0], [319.124786, 73.0], [319.146515, 57.0], [319.151886, 76.0], [319.157288, 63.0], [319.208191, 65.0], [319.213593, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 176.0259 Da; putative annotation: N/A; putative formula: C5H8N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Ecoli_delta_80_metabolomics_neg:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328736", "EXTRACTSCAN": "7197", "SCANS": "7197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m6x-2922000000-03a02f72146b44998dd6"}, "peaks": [[57.931301, 36.0], [58.028702, 58.0], [69.955902, 32.0], [71.7146, 34.0], [74.023804, 238.0], [78.130798, 35.0], [86.023903, 72.0], [88.614403, 39.0], [97.039703, 72.0], [99.055298, 98.0], [100.003799, 40.0], [105.995598, 55.0], [128.034195, 745.0], [143.045197, 999.0], [145.060593, 42.0], [146.044495, 104.0], [153.066299, 149.0], [160.006805, 283.0], [167.045303, 57.0], [175.017502, 114.0], [177.033295, 205.0], [179.0457, 251.0], [185.056107, 57.0], [197.055695, 69.0], [197.783707, 43.0], [210.088501, 247.0], [254.078094, 282.0], [272.089111, 423.0], [288.065308, 108.0], [304.06131, 230.0], [306.076599, 726.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 102.0317 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_delta_80_metabolomics_neg:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328737", "EXTRACTSCAN": "7198", "SCANS": "7198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9450000000-5842ccf83b15487aad7c"}, "peaks": [[52.477001, 20.0], [59.009499, 25.0], [59.012798, 541.0], [61.987301, 36.0], [71.012802, 477.0], [73.028397, 40.0], [85.028397, 48.0], [87.007896, 28.0], [89.023399, 923.0], [89.028702, 16.0], [101.023598, 269.0], [111.008003, 24.0], [113.023201, 220.0], [119.033997, 288.0], [131.034103, 70.0], [143.033997, 68.0], [179.055206, 29.0], [204.912994, 123.0], [226.264801, 22.0], [233.067505, 30.0], [251.046707, 42.0], [251.077103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Ile (delta mass: 246.1266 Da; putative annotation: N/A; putative formula: C8H18N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-07212018-1:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328738", "EXTRACTSCAN": "7199", "SCANS": "7199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003s-0960000000-34defe8672e3a59e10cf"}, "peaks": [[72.180901, 34.0], [72.939697, 34.0], [82.029297, 34.0], [84.078697, 34.0], [94.413902, 34.0], [98.0224, 34.0], [109.026604, 34.0], [111.098503, 34.0], [112.075203, 34.0], [113.032303, 176.0], [113.490501, 34.0], [114.018997, 34.0], [115.184097, 34.0], [123.652, 34.0], [126.038498, 34.0], [128.623795, 34.0], [130.089706, 999.0], [136.702301, 34.0], [137.059006, 34.0], [138.082306, 34.0], [139.077698, 34.0], [139.242599, 34.0], [139.627701, 34.0], [140.080093, 101.0], [141.109497, 68.0], [141.379593, 34.0], [142.250397, 34.0], [143.480499, 34.0], [143.730896, 34.0], [144.676804, 34.0], [148.077301, 34.0], [150.909607, 34.0], [155.007202, 34.0], [155.119705, 34.0], [155.614197, 34.0], [156.107605, 101.0], [157.086304, 34.0], [159.106201, 34.0], [159.259399, 34.0], [165.091095, 34.0], [166.093796, 68.0], [166.618195, 34.0], [166.995605, 34.0], [168.977097, 34.0], [183.112, 310.0], [210.078598, 277.0], [226.394394, 68.0], [227.106506, 965.0], [245.109497, 830.0], [491.209686, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 495.3931 Da; putative annotation: N/A; putative formula: C30H49N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.449000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096909_n:scan:2542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328739", "EXTRACTSCAN": "7200", "SCANS": "7200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-8901100000-6c9d1c3c095d51ce8715"}, "peaks": [[57.0331, 26.0], [57.488602, 23.0], [59.012299, 969.0], [60.379501, 23.0], [71.008598, 43.0], [71.012299, 536.0], [72.991402, 26.0], [85.027901, 65.0], [89.022903, 999.0], [90.352898, 27.0], [95.011902, 32.0], [101.016296, 41.0], [101.022903, 791.0], [112.038803, 115.0], [113.023003, 335.0], [115.0392, 43.0], [115.048599, 27.0], [119.0336, 495.0], [122.0597, 75.0], [131.033905, 61.0], [139.039001, 52.0], [140.070297, 117.0], [143.0336, 54.0], [147.925003, 31.0], [156.065506, 39.0], [161.044296, 55.0], [166.050598, 36.0], [179.055603, 114.0], [184.060394, 241.0], [197.130798, 32.0], [199.7966, 26.0], [218.852097, 33.0], [221.798492, 27.0], [231.241699, 33.0], [309.316498, 102.0], [337.311401, 34.0], [354.340302, 32.0], [355.322388, 170.0], [403.066101, 34.0], [410.3638, 173.0], [448.867493, 28.0], [450.395905, 38.0], [494.384888, 235.0], [512.394897, 44.0], [553.893677, 29.0], [674.447021, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 514.2044 Da; putative annotation: N/A; putative formula: C37H26N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098439_n:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328740", "EXTRACTSCAN": "7201", "SCANS": "7201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-6930000000-2c1093384c209114bdd6"}, "peaks": [[59.012299, 592.0], [71.012299, 619.0], [89.022903, 999.0], [95.169098, 101.0], [99.007301, 145.0], [100.045998, 101.0], [101.023102, 136.0], [104.544296, 102.0], [112.984001, 122.0], [113.022499, 155.0], [125.023003, 597.0], [131.033493, 259.0], [141.091003, 359.0], [148.138199, 109.0], [149.0448, 124.0], [153.757904, 105.0], [183.066193, 125.0], [185.081406, 852.0], [191.054901, 120.0], [233.066299, 472.0], [293.088104, 814.0], [589.205688, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 268.1677 Da; putative annotation: N/A; putative formula: C10H21N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328741", "EXTRACTSCAN": "7202", "SCANS": "7202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06yd-9311100000-7aed664d2e8a88418c2b"}, "peaks": [[57.0331, 149.0], [59.012501, 415.0], [64.931099, 53.0], [65.390999, 50.0], [67.103302, 59.0], [71.012497, 527.0], [72.991501, 198.0], [73.028099, 56.0], [75.007202, 467.0], [85.028, 999.0], [87.007301, 180.0], [89.022697, 149.0], [91.794502, 93.0], [95.012199, 139.0], [96.958603, 613.0], [98.955101, 72.0], [99.007301, 208.0], [110.7752, 66.0], [113.023003, 885.0], [115.002502, 147.0], [117.017998, 112.0], [119.048897, 148.0], [145.027298, 78.0], [153.994904, 64.0], [161.583206, 59.0], [163.038803, 189.0], [175.024506, 121.0], [191.144699, 66.0], [203.141495, 73.0], [205.158798, 256.0], [223.170807, 84.0], [267.1604, 459.0], [311.251007, 63.0], [347.908813, 68.0], [383.1539, 416.0], [443.190704, 831.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 128.0108 Da; putative annotation: N/A; putative formula: C5H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328742", "EXTRACTSCAN": "7203", "SCANS": "7203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9310000000-db255200204440b7d10b"}, "peaks": [[50.912601, 119.0], [53.094299, 132.0], [54.509998, 119.0], [55.017601, 480.0], [56.123798, 126.0], [57.9744, 330.0], [59.012402, 809.0], [60.193298, 136.0], [61.1469, 155.0], [69.634201, 534.0], [71.012398, 363.0], [73.027901, 363.0], [78.847397, 127.0], [82.981003, 122.0], [83.012299, 167.0], [89.022797, 159.0], [96.779602, 314.0], [101.023102, 228.0], [103.244499, 163.0], [127.002197, 999.0], [151.059998, 253.0], [198.289703, 133.0], [279.106812, 248.0], [279.143402, 505.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Oxo-10(E),12(E)-octadecadienoic acid (delta mass: 17.831 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:1147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328743", "EXTRACTSCAN": "7204", "SCANS": "7204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0950000000-9aab56b51141ccd40afa"}, "peaks": [[57.033199, 113.0], [59.012199, 15.0], [97.0644, 72.0], [113.095398, 319.0], [121.099998, 14.0], [123.079399, 41.0], [125.095802, 297.0], [139.111404, 55.0], [141.126495, 87.0], [149.095901, 123.0], [151.110596, 15.0], [167.106003, 46.0], [167.142899, 13.0], [177.126205, 28.0], [179.105896, 15.0], [185.116501, 585.0], [195.138, 66.0], [197.117996, 173.0], [209.118607, 17.0], [211.132294, 14.0], [223.132004, 45.0], [249.222107, 69.0], [275.202911, 13.0], [293.210602, 999.0], [311.166901, 58.0], [311.219696, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384791-01!7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328744", "EXTRACTSCAN": "7205", "SCANS": "7205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001u-0090030000-6e4bcfb0609c50fbfde9"}, "peaks": [[69.411301, 10.0], [111.202797, 11.0], [125.022903, 12.0], [135.137299, 11.0], [151.002701, 31.0], [160.6064, 12.0], [227.034302, 86.0], [229.051498, 13.0], [255.029694, 244.0], [256.035309, 75.0], [257.044098, 25.0], [284.032715, 999.0], [285.039215, 507.0], [286.043915, 61.0], [307.023285, 20.0], [327.050812, 17.0], [436.7677, 11.0], [593.151611, 627.0], [594.155884, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oleoside 11-methyl ester (delta mass: 180.0428 Da; putative annotation: N/A; putative formula: C2H8N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328745", "EXTRACTSCAN": "7206", "SCANS": "7206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4r-8910000000-34329680f04d2736935f"}, "peaks": [[57.550598, 10.0], [58.004601, 53.0], [59.009499, 13.0], [59.012501, 268.0], [68.996902, 69.0], [69.033203, 171.0], [71.012497, 649.0], [72.991699, 120.0], [83.012299, 19.0], [85.028198, 75.0], [85.368202, 10.0], [87.007301, 63.0], [89.023102, 999.0], [95.012199, 27.0], [95.048897, 37.0], [99.0075, 34.0], [101.023201, 719.0], [113.0233, 287.0], [119.033798, 438.0], [119.047501, 12.0], [121.028503, 150.0], [123.0439, 38.0], [125.023003, 17.0], [127.038902, 53.0], [131.034103, 57.0], [139.002701, 24.0], [143.034103, 90.0], [147.044296, 19.0], [149.0233, 32.0], [149.044601, 47.0], [151.0392, 50.0], [153.054596, 39.0], [161.044601, 100.0], [165.054306, 28.0], [179.055496, 414.0], [179.070496, 36.0], [181.050598, 22.0], [191.0345, 29.0], [192.698502, 13.0], [197.081604, 36.0], [222.766998, 11.0], [223.060898, 485.0], [229.470093, 12.0], [230.154205, 12.0], [311.868103, 14.0], [333.082794, 13.0], [359.134399, 26.0], [371.098694, 30.0], [403.124786, 258.0], [566.431519, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 211.129 Da; putative annotation: N/A; putative formula: C6H13N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:4958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328746", "EXTRACTSCAN": "7207", "SCANS": "7207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9436000000-3b3a0bf30bce122bb2bf"}, "peaks": [[59.016399, 230.0], [59.027302, 39.0], [60.021801, 105.0], [71.014702, 234.0], [72.021004, 67.0], [89.024902, 713.0], [89.054298, 11.0], [90.0299, 189.0], [91.0242, 22.0], [113.027496, 60.0], [113.036903, 36.0], [114.032799, 85.0], [131.032303, 52.0], [131.037598, 65.0], [132.037201, 65.0], [148.128494, 41.0], [149.045105, 152.0], [149.054596, 14.0], [150.047806, 56.0], [158.079498, 57.0], [166.092407, 15.0], [166.137497, 176.0], [209.115707, 131.0], [210.120102, 444.0], [210.1353, 33.0], [272.145508, 75.0], [316.139404, 111.0], [317.142395, 20.0], [360.175201, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stavudine (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:19:scan:3163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328747", "EXTRACTSCAN": "7208", "SCANS": "7208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0290000000-b35820eee542512f7551"}, "peaks": [[98.817497, 15.0], [100.789001, 15.0], [102.080597, 16.0], [121.7742, 16.0], [122.061897, 20.0], [125.036201, 37.0], [131.882294, 19.0], [140.976593, 19.0], [150.055695, 37.0], [155.081894, 28.0], [164.970398, 18.0], [193.060196, 136.0], [223.071899, 999.0], [223.093903, 34.0], [226.201599, 17.0], [283.09549, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 194.0572 Da; putative annotation: N/A; putative formula: C4H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328748", "EXTRACTSCAN": "7209", "SCANS": "7209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-4910000000-4a506446939e98ac24ca"}, "peaks": [[59.012501, 543.0], [71.008598, 38.0], [71.012398, 788.0], [72.991699, 240.0], [73.028099, 106.0], [75.007103, 178.0], [83.012299, 36.0], [85.028198, 157.0], [87.007103, 96.0], [89.023003, 960.0], [91.798599, 79.0], [95.011902, 31.0], [97.028099, 50.0], [99.007103, 59.0], [101.023003, 760.0], [109.028, 71.0], [111.007103, 46.0], [113.023003, 512.0], [119.033699, 414.0], [121.028, 91.0], [123.0438, 999.0], [125.023003, 119.0], [129.017807, 122.0], [131.033493, 117.0], [133.027893, 35.0], [135.043793, 508.0], [137.0233, 49.0], [141.018204, 31.0], [143.033401, 104.0], [149.044601, 42.0], [151.038895, 85.0], [161.023697, 134.0], [161.044098, 211.0], [165.054794, 32.0], [177.054993, 34.0], [179.033997, 415.0], [179.054993, 267.0], [185.044693, 41.0], [193.049698, 741.0], [197.044205, 231.0], [211.060303, 524.0], [221.044693, 43.0], [221.065903, 676.0], [251.055496, 32.0], [341.089294, 43.0], [355.1026, 33.0], [373.115112, 53.0], [383.119598, 400.0], [665.190613, 82.0], [697.213928, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of myo-Inositol, 1,2-anhydro- (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run504:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328749", "EXTRACTSCAN": "7210", "SCANS": "7210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-915b08903d54b1a06875"}, "peaks": [[59.013699, 52.0], [71.013702, 20.0], [73.029404, 96.0], [85.029404, 38.0], [89.0243, 28.0], [101.024399, 20.0], [113.024498, 15.0], [125.024399, 27.0], [131.035004, 44.0], [133.050705, 23.0], [161.045502, 999.0], [161.052795, 14.0], [161.057693, 17.0], [169.014297, 83.0], [202.078796, 32.0], [206.972702, 12.0], [207.051102, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 255.1072 Da; putative annotation: N/A; putative formula: C10H18N5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328750", "EXTRACTSCAN": "7211", "SCANS": "7211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kl-9601000000-5045e68f5fd6f8605f7a"}, "peaks": [[57.033901, 44.0], [58.146702, 20.0], [59.0131, 284.0], [71.013298, 750.0], [71.911003, 19.0], [72.9925, 55.0], [83.013397, 35.0], [83.441101, 23.0], [85.029099, 546.0], [87.008598, 62.0], [89.024101, 392.0], [92.047302, 308.0], [95.013603, 239.0], [101.0243, 164.0], [113.024399, 999.0], [119.034798, 119.0], [120.125999, 24.0], [129.950897, 26.0], [131.034897, 27.0], [137.925797, 25.0], [143.034698, 79.0], [161.045593, 378.0], [179.056, 277.0], [224.6604, 23.0], [341.108795, 604.0], [411.006714, 27.0], [411.060486, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 32:1 (delta mass: 624.4226 Da; putative annotation: N/A; putative formula: C40H56N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1312.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_MINUS_NEG:scan:5932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328751", "EXTRACTSCAN": "7212", "SCANS": "7212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090002000-a5501cb3e58ad185125a"}, "peaks": [[76.499298, 14.0], [78.9589, 13.0], [140.011795, 29.0], [196.038101, 28.0], [253.2173, 999.0], [254.220703, 62.0], [255.232803, 293.0], [255.267303, 12.0], [452.279388, 35.0], [686.4823, 14.0], [687.479187, 25.0], [688.492004, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 723.6016 Da; putative annotation: N/A; putative formula: C43H81NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "902.658000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:7785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328752", "EXTRACTSCAN": "7213", "SCANS": "7213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9611410010-6f6e6768d8385342b06d"}, "peaks": [[59.014, 910.0], [66.762299, 211.0], [71.014, 705.0], [72.415604, 192.0], [83.943802, 211.0], [89.0242, 999.0], [93.392097, 248.0], [101.024597, 796.0], [110.9757, 203.0], [113.024803, 462.0], [119.035004, 513.0], [146.061905, 199.0], [148.746704, 187.0], [161.048996, 210.0], [206.3918, 246.0], [250.818604, 207.0], [303.047211, 216.0], [337.35199, 335.0], [438.394806, 816.0], [466.424286, 577.0], [481.840515, 211.0], [567.059021, 210.0], [583.249817, 203.0], [856.652588, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 188.0246 Da; putative annotation: N/A; putative formula: C8H13O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328753", "EXTRACTSCAN": "7214", "SCANS": "7214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0900000000-8e8ecff0600a50ccd652"}, "peaks": [[122.036598, 33.0], [123.0448, 202.0], [137.023895, 13.0], [149.023804, 26.0], [151.039703, 999.0], [151.046494, 18.0], [151.049896, 15.0], [163.027298, 13.0], [169.0504, 578.0], [169.057907, 14.0], [173.460907, 62.0], [178.050293, 32.0], [211.039398, 33.0], [229.049606, 28.0], [241.049896, 15.0], [259.061188, 45.0], [319.081787, 35.0], [321.09671, 27.0], [331.089508, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 458.1952 Da; putative annotation: N/A; putative formula: C26H26N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_10NEG:scan:5362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328754", "EXTRACTSCAN": "7215", "SCANS": "7215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-5840906000-462288d64e40eed3e729"}, "peaks": [[63.954201, 19.0], [71.013397, 26.0], [75.0084, 61.0], [80.165199, 18.0], [82.140602, 18.0], [85.029503, 260.0], [86.555, 18.0], [87.0084, 34.0], [87.462898, 17.0], [93.119003, 17.0], [95.013802, 123.0], [99.008797, 88.0], [103.003403, 38.0], [112.985298, 19.0], [113.024498, 599.0], [113.028702, 21.0], [115.003601, 26.0], [117.019203, 48.0], [118.083298, 20.0], [129.019104, 38.0], [133.131897, 17.0], [175.025101, 161.0], [210.699402, 18.0], [258.292206, 21.0], [281.155487, 486.0], [405.983307, 18.0], [439.176392, 44.0], [446.378693, 21.0], [457.187714, 999.0], [633.220276, 715.0], [633.332214, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 37.975 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_B_sub_2_3:scan:2831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328755", "EXTRACTSCAN": "7216", "SCANS": "7216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0002090000-e297a35b20e86d4e3fa5"}, "peaks": [[78.958397, 52.0], [89.023201, 33.0], [113.020798, 50.0], [161.043594, 60.0], [179.055099, 63.0], [323.098907, 169.0], [341.107788, 152.0], [361.059113, 67.0], [383.120209, 92.0], [421.078094, 169.0], [503.1604, 999.0], [541.035828, 110.0], [541.143616, 630.0], [541.211121, 41.0], [541.265625, 55.0], [541.351379, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 406.1352 Da; putative annotation: N/A; putative formula: C23H22N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_31RM_BESC-331-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run892:scan:1836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328756", "EXTRACTSCAN": "7217", "SCANS": "7217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-af29e556f74951694627"}, "peaks": [[133.029694, 12.0], [134.037506, 15.0], [161.024506, 17.0], [193.050507, 999.0], [193.066605, 13.0], [202.078796, 22.0], [523.197876, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 350.1005 Da; putative annotation: 3-O-Feruloylquinic acid; putative formula: C17H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328757", "EXTRACTSCAN": "7218", "SCANS": "7218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3903000000-5f63b457f3d6ef95fcec"}, "peaks": [[51.495201, 28.0], [59.0135, 106.0], [60.896999, 23.0], [68.092903, 27.0], [71.013603, 95.0], [83.202698, 25.0], [85.029404, 212.0], [91.818802, 29.0], [95.013702, 137.0], [99.008598, 150.0], [103.003799, 81.0], [113.024399, 870.0], [115.003098, 28.0], [115.920502, 75.0], [117.019699, 66.0], [129.327103, 28.0], [149.060699, 56.0], [171.360901, 29.0], [173.045502, 367.0], [175.024796, 222.0], [175.039703, 71.0], [193.050507, 377.0], [205.724197, 26.0], [243.955093, 43.0], [262.592102, 34.0], [283.80249, 27.0], [349.092712, 999.0], [498.867798, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 146.0581 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_17:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328758", "EXTRACTSCAN": "7219", "SCANS": "7219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9621000000-a7fc407777ef175ae3bb"}, "peaks": [[55.017899, 152.0], [56.909698, 120.0], [57.033798, 128.0], [59.012798, 999.0], [69.033699, 201.0], [71.012703, 593.0], [73.028297, 296.0], [80.964203, 192.0], [83.013, 344.0], [85.028702, 535.0], [87.007896, 193.0], [89.0233, 615.0], [97.028702, 276.0], [99.044403, 142.0], [101.023201, 693.0], [111.007698, 431.0], [111.0448, 122.0], [113.023804, 390.0], [113.060204, 341.0], [125.024399, 136.0], [127.039101, 223.0], [137.998199, 101.0], [143.034393, 151.0], [157.050003, 216.0], [163.061096, 302.0], [179.7099, 103.0], [220.477005, 455.0], [220.502808, 211.0], [221.128403, 113.0], [247.110306, 180.0], [265.117493, 396.0], [301.229095, 132.0], [309.107697, 903.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.1577 Da; putative annotation: Melezitose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_A7:scan:84", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328759", "EXTRACTSCAN": "7220", "SCANS": "7220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-fe17009cd088426f251a"}, "peaks": [[51.025902, 68.0], [59.0131, 268.0], [60.709702, 83.0], [71.013199, 257.0], [77.637299, 79.0], [83.901901, 87.0], [87.0084, 223.0], [89.024101, 308.0], [97.076302, 88.0], [101.024101, 228.0], [103.754402, 104.0], [113.0243, 176.0], [124.299599, 85.0], [125.097603, 143.0], [136.938599, 92.0], [144.703796, 82.0], [179.056305, 226.0], [187.097702, 999.0], [203.761993, 116.0], [474.317688, 106.0], [528.675476, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 226.1205 Da; putative annotation: 4-Oxododecanedioic acid; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328760", "EXTRACTSCAN": "7221", "SCANS": "7221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-5930100000-125036c1ee432bb50e7f"}, "peaks": [[52.494099, 11.0], [57.034302, 17.0], [59.013599, 101.0], [64.084198, 12.0], [71.013702, 79.0], [72.377296, 11.0], [72.992897, 39.0], [75.008598, 75.0], [79.957199, 35.0], [85.029404, 256.0], [87.008598, 34.0], [89.024399, 32.0], [95.013702, 76.0], [95.432503, 13.0], [96.959999, 12.0], [99.008698, 410.0], [103.003601, 88.0], [113.016197, 19.0], [113.024399, 999.0], [113.032501, 27.0], [115.003799, 17.0], [117.019402, 49.0], [129.019608, 29.0], [133.013901, 20.0], [144.9711, 12.0], [175.024704, 296.0], [181.123398, 216.0], [193.035294, 149.0], [195.066605, 29.0], [200.4189, 12.0], [207.104401, 16.0], [225.113297, 766.0], [225.150101, 39.0], [252.238007, 15.0], [321.191193, 46.0], [401.090515, 104.0], [401.148499, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 160.0739 Da; putative annotation: 2-[2-(2-Methoxyethoxy)ethoxy]acetic acid; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328761", "EXTRACTSCAN": "7222", "SCANS": "7222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005i-6910000000-3b98bf30209813668511"}, "peaks": [[55.869701, 16.0], [57.033798, 18.0], [59.012798, 300.0], [61.9874, 27.0], [65.229897, 17.0], [71.012802, 214.0], [72.9925, 15.0], [73.028503, 141.0], [74.195801, 20.0], [82.019302, 15.0], [83.0131, 25.0], [85.028397, 139.0], [87.007797, 56.0], [89.023399, 376.0], [89.176399, 15.0], [92.254997, 16.0], [94.0289, 23.0], [99.008003, 18.0], [101.023499, 168.0], [112.039703, 19.0], [113.023499, 68.0], [115.002998, 35.0], [116.070602, 24.0], [130.086105, 25.0], [131.034103, 509.0], [145.050003, 50.0], [164.071106, 19.0], [164.371704, 19.0], [165.0737, 24.0], [175.087402, 26.0], [177.063095, 15.0], [177.076294, 999.0], [177.093994, 35.0], [179.553696, 15.0], [186.092499, 17.0], [187.095306, 71.0], [193.098495, 38.0], [221.130905, 20.0], [222.822205, 18.0], [237.088394, 22.0], [247.111298, 16.0], [265.119385, 128.0], [265.154205, 38.0], [309.116089, 104.0], [309.145813, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 318.1678 Da; putative annotation: 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside; putative formula: C15H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:10425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328762", "EXTRACTSCAN": "7223", "SCANS": "7223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-e172019c6da9b431bb9c"}, "peaks": [[56.1241, 42.0], [58.360901, 39.0], [59.013302, 175.0], [67.947403, 39.0], [71.013496, 150.0], [71.437599, 41.0], [79.524399, 40.0], [82.788902, 48.0], [85.029503, 49.0], [85.311401, 42.0], [89.024101, 353.0], [91.914101, 103.0], [97.224998, 40.0], [101.024498, 157.0], [102.1409, 43.0], [108.095596, 48.0], [112.985802, 134.0], [113.024696, 188.0], [119.035103, 168.0], [121.029198, 41.0], [123.009598, 51.0], [125.024399, 431.0], [131.034897, 297.0], [137.024597, 59.0], [143.035706, 52.0], [149.045593, 58.0], [149.187897, 48.0], [153.757706, 52.0], [169.014206, 999.0], [179.056305, 76.0], [191.056702, 81.0], [191.434494, 48.0], [289.166504, 57.0], [300.998901, 130.0], [409.17981, 48.0], [448.360901, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 331.1343 Da; putative annotation: Cyclo(-L-Trp-L-Tyr); putative formula: C20H17N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_104NEG:scan:2940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328763", "EXTRACTSCAN": "7224", "SCANS": "7224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-7982050000-660b4afe04d2b5569c32"}, "peaks": [[50.3241, 38.0], [54.000401, 43.0], [54.666199, 44.0], [62.2001, 51.0], [64.777397, 41.0], [71.013901, 101.0], [72.766602, 45.0], [83.756203, 41.0], [85.029999, 492.0], [87.157097, 39.0], [91.553497, 41.0], [95.014099, 190.0], [97.713402, 38.0], [99.009102, 61.0], [103.003998, 55.0], [113.025101, 949.0], [116.928596, 78.0], [117.019501, 57.0], [117.503601, 45.0], [124.8965, 45.0], [132.553802, 47.0], [133.014801, 52.0], [175.025604, 164.0], [210.188904, 44.0], [220.079895, 66.0], [246.106506, 288.0], [268.128296, 59.0], [286.138092, 999.0], [330.128815, 225.0], [354.495789, 40.0], [374.797302, 45.0], [380.800598, 40.0], [506.161499, 924.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 138.0682 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098381_n:scan:1138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328764", "EXTRACTSCAN": "7225", "SCANS": "7225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1901200000-5f4c838ed03dee2233f5"}, "peaks": [[57.033001, 17.0], [57.898399, 11.0], [59.012299, 39.0], [60.985199, 11.0], [71.012398, 64.0], [72.991798, 11.0], [73.028, 22.0], [75.007004, 15.0], [78.957497, 13.0], [81.033203, 11.0], [83.048599, 24.0], [85.027901, 40.0], [95.012199, 10.0], [99.0075, 14.0], [99.043503, 12.0], [101.023003, 55.0], [107.048798, 32.0], [108.020302, 238.0], [109.028099, 374.0], [111.044098, 14.0], [113.022903, 45.0], [121.028999, 22.0], [123.044502, 23.0], [125.059502, 16.0], [137.059494, 76.0], [151.038895, 43.0], [151.112106, 15.0], [152.010406, 999.0], [153.018204, 418.0], [155.070602, 21.0], [161.044205, 37.0], [163.038193, 12.0], [165.0186, 24.0], [165.055405, 22.0], [183.101105, 15.0], [195.064896, 16.0], [197.045197, 14.0], [207.029495, 11.0], [209.078201, 73.0], [225.041794, 13.0], [225.122192, 11.0], [247.476303, 14.0], [277.107605, 11.0], [315.072296, 267.0], [315.106293, 20.0], [372.095795, 13.0], [409.153992, 20.0], [423.130402, 23.0], [435.129486, 280.0], [453.141907, 389.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 249.1732 Da; putative annotation: N/A; putative formula: C15H23NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328765", "EXTRACTSCAN": "7226", "SCANS": "7226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-4920400000-0f2a50df4bc71b8d9321"}, "peaks": [[57.034401, 12.0], [59.013599, 110.0], [71.013702, 47.0], [72.992996, 17.0], [75.008598, 120.0], [85.029404, 224.0], [87.008598, 44.0], [89.024399, 28.0], [95.013702, 74.0], [99.008698, 135.0], [103.003601, 90.0], [111.008797, 12.0], [113.024399, 999.0], [115.003601, 37.0], [117.019203, 88.0], [129.019302, 60.0], [157.014008, 37.0], [175.024597, 265.0], [248.165405, 438.0], [406.187195, 23.0], [424.197693, 785.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 277.1682 Da; putative annotation: N/A; putative formula: C16H23NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328766", "EXTRACTSCAN": "7227", "SCANS": "7227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-5955300000-797c8cc12376ed9a328d"}, "peaks": [[50.245602, 35.0], [57.034302, 14.0], [59.013599, 113.0], [70.689903, 10.0], [71.013901, 61.0], [72.743599, 12.0], [75.008698, 103.0], [78.393997, 13.0], [85.029404, 234.0], [87.008698, 63.0], [89.024399, 35.0], [92.0625, 14.0], [95.013802, 70.0], [96.959801, 71.0], [97.029297, 41.0], [99.008698, 105.0], [101.756104, 13.0], [103.003799, 80.0], [113.024399, 999.0], [113.030602, 13.0], [113.032997, 11.0], [115.003197, 58.0], [117.019402, 68.0], [119.977997, 12.0], [129.019608, 61.0], [132.838898, 11.0], [157.014099, 37.0], [175.024704, 325.0], [175.0401, 13.0], [203.363403, 12.0], [233.701004, 13.0], [252.120499, 11.0], [276.097412, 25.0], [276.134094, 18.0], [276.160614, 902.0], [290.439514, 14.0], [383.153687, 45.0], [384.156586, 992.0], [452.028015, 17.0], [452.193787, 631.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 252.1729 Da; putative annotation: N/A; putative formula: C15H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328767", "EXTRACTSCAN": "7228", "SCANS": "7228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-5940100000-e2bd4ae2dbfa6c53a72a"}, "peaks": [[50.008301, 14.0], [52.707401, 15.0], [57.0341, 28.0], [59.013599, 111.0], [60.675098, 16.0], [66.327003, 16.0], [71.013603, 69.0], [72.992798, 21.0], [75.008698, 119.0], [83.050003, 28.0], [83.7668, 17.0], [85.029404, 277.0], [87.008797, 38.0], [89.0242, 31.0], [92.061699, 20.0], [95.013702, 81.0], [99.009201, 99.0], [99.044998, 81.0], [103.003601, 75.0], [113.016502, 35.0], [113.024498, 999.0], [114.935303, 17.0], [115.003403, 27.0], [117.019203, 45.0], [129.019806, 33.0], [175.024902, 252.0], [189.165298, 22.0], [193.034897, 110.0], [193.123199, 68.0], [251.128906, 23.0], [251.134201, 25.0], [251.164993, 713.0], [298.135315, 23.0], [424.915802, 20.0], [427.196106, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 202.1571 Da; putative annotation: N/A; putative formula: C11H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328768", "EXTRACTSCAN": "7229", "SCANS": "7229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4i-5963000000-adaf10300beae4371295"}, "peaks": [[59.0135, 94.0], [59.763199, 30.0], [66.096497, 38.0], [71.013603, 122.0], [72.992699, 84.0], [75.008598, 199.0], [85.029503, 299.0], [89.024498, 76.0], [95.013603, 92.0], [99.008598, 101.0], [103.003601, 90.0], [113.024399, 953.0], [115.003601, 49.0], [117.019402, 38.0], [117.972603, 35.0], [127.846901, 39.0], [137.475906, 35.0], [147.660507, 43.0], [175.024597, 259.0], [193.035004, 217.0], [200.463104, 41.0], [201.055298, 222.0], [201.149597, 999.0], [312.302612, 42.0], [377.084412, 134.0], [377.182404, 604.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 262.1047 Da; putative annotation: N/A; putative formula: C11H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:10226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328769", "EXTRACTSCAN": "7230", "SCANS": "7230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2669000000-703ff8f823005518501f"}, "peaks": [[57.3801, 16.0], [59.013199, 22.0], [61.8195, 15.0], [63.1007, 15.0], [63.661098, 15.0], [64.207603, 16.0], [71.013298, 18.0], [78.8395, 17.0], [83.049698, 237.0], [89.023804, 29.0], [109.029404, 85.0], [110.975601, 28.0], [112.985497, 77.0], [113.060898, 47.0], [113.485603, 18.0], [121.029404, 343.0], [122.032799, 22.0], [125.0242, 19.0], [141.055405, 24.0], [142.323502, 20.0], [147.045303, 87.0], [169.014404, 52.0], [174.014404, 23.0], [174.300201, 18.0], [179.071304, 90.0], [195.034103, 20.0], [203.071304, 45.0], [205.086807, 825.0], [206.090195, 90.0], [220.091599, 22.0], [250.904007, 18.0], [323.432098, 20.0], [325.108887, 94.0], [327.123688, 999.0], [328.126801, 193.0], [337.141998, 26.0], [344.229492, 23.0], [345.124786, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 84.0576 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:9979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328770", "EXTRACTSCAN": "7231", "SCANS": "7231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6937000000-7d7ab18ac30cfc908ddd"}, "peaks": [[50.5107, 48.0], [53.575199, 42.0], [59.013199, 248.0], [61.227798, 44.0], [65.134804, 39.0], [66.504799, 40.0], [71.013397, 179.0], [73.112701, 43.0], [76.815399, 45.0], [83.050003, 292.0], [89.024101, 274.0], [90.4086, 51.0], [93.034401, 66.0], [101.0242, 92.0], [101.0606, 71.0], [103.437401, 46.0], [107.977898, 42.0], [109.029404, 54.0], [112.985603, 542.0], [113.0243, 116.0], [115.006104, 53.0], [119.034798, 74.0], [121.029404, 301.0], [122.032501, 56.0], [125.0242, 60.0], [131.035095, 72.0], [132.535202, 45.0], [149.045502, 68.0], [169.014099, 81.0], [171.7742, 46.0], [189.091904, 72.0], [189.128906, 55.0], [205.086807, 491.0], [205.566406, 51.0], [247.279694, 49.0], [248.937103, 56.0], [276.104492, 52.0], [300.028015, 63.0], [300.310486, 52.0], [301.035187, 62.0], [311.128906, 999.0], [312.132111, 255.0], [390.526215, 138.0], [391.029999, 66.0], [424.676392, 53.0], [440.952515, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 104.0265 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:10348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328771", "EXTRACTSCAN": "7232", "SCANS": "7232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-4932000000-452afd5efc7c16fb5fe7"}, "peaks": [[57.033901, 47.0], [59.013199, 295.0], [67.554604, 35.0], [70.7239, 33.0], [71.013397, 317.0], [73.0289, 52.0], [74.551399, 35.0], [83.049896, 475.0], [85.029099, 54.0], [86.474197, 41.0], [89.024101, 286.0], [101.0242, 165.0], [109.029404, 201.0], [113.024498, 153.0], [118.519897, 34.0], [121.029503, 830.0], [122.032898, 75.0], [124.6399, 36.0], [125.024399, 130.0], [126.789803, 38.0], [131.034698, 45.0], [135.008606, 47.0], [135.045105, 72.0], [147.045303, 126.0], [150.032501, 66.0], [152.011307, 80.0], [153.019394, 78.0], [165.055496, 182.0], [169.014008, 288.0], [169.050598, 40.0], [174.419098, 36.0], [174.955994, 69.0], [175.988998, 37.0], [179.071198, 83.0], [184.099197, 33.0], [195.065903, 84.0], [204.499207, 37.0], [205.086899, 999.0], [205.095993, 61.0], [206.0905, 127.0], [243.065903, 65.0], [305.215515, 40.0], [309.113007, 42.0], [327.123505, 686.0], [328.128296, 135.0], [366.508301, 34.0], [370.157806, 38.0], [460.170105, 40.0], [535.276184, 76.0], [547.664307, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00307 PI 38:3 (delta mass: 81.9945 Da; putative annotation: N/A; putative formula: C6H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_32.119:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328772", "EXTRACTSCAN": "7233", "SCANS": "7233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000000090-527ea3f21b5ec5b4328a"}, "peaks": [[241.011398, 23.0], [283.261993, 38.0], [305.247101, 37.0], [419.253204, 23.0], [581.303894, 32.0], [887.556824, 999.0], [969.568115, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Quinoxalinedione, 6-chloro-1,4-dihydro- (delta mass: 53.9755 Da; putative annotation: N/A; putative formula: C2H-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std1_7_21:scan:568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328773", "EXTRACTSCAN": "7234", "SCANS": "7234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-4565106313a6b063e75a"}, "peaks": [[93.034302, 38.0], [167.002899, 136.0], [194.997803, 999.0], [205.124207, 11.0], [220.977295, 69.0], [238.987396, 14.0], [248.972, 242.0], [249.113297, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 445.213 Da; putative annotation: N/A; putative formula: C23H32N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:1122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328774", "EXTRACTSCAN": "7235", "SCANS": "7235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3902000000-fefe3d7f5e45871e8928"}, "peaks": [[57.034, 27.0], [59.013199, 119.0], [64.969704, 19.0], [71.013199, 69.0], [72.992599, 15.0], [75.008202, 118.0], [85.029099, 338.0], [87.008301, 25.0], [89.0242, 15.0], [93.034302, 44.0], [95.013702, 132.0], [99.008698, 95.0], [103.003601, 70.0], [113.024498, 999.0], [114.027901, 27.0], [115.003601, 22.0], [117.019501, 32.0], [129.019501, 37.0], [134.097504, 21.0], [141.001694, 215.0], [143.107803, 829.0], [144.111496, 31.0], [157.013901, 18.0], [175.024994, 293.0], [176.028702, 12.0], [178.087799, 27.0], [193.035294, 14.0], [198.059601, 290.0], [199.062302, 19.0], [200.054504, 15.0], [242.049606, 71.0], [243.052399, 48.0], [244.044693, 71.0], [245.048492, 22.0], [255.160797, 38.0], [300.091309, 308.0], [301.093109, 20.0], [303.144897, 131.0], [304.148712, 79.0], [305.150696, 24.0], [314.070587, 26.0], [315.073792, 23.0], [316.068207, 40.0], [317.068787, 18.0], [319.134888, 164.0], [336.050903, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 353.0914 Da; putative annotation: N/A; putative formula: C13H19N7O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:1252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328775", "EXTRACTSCAN": "7236", "SCANS": "7236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3920000000-83f4de9866fd3937f1b5"}, "peaks": [[51.471001, 19.0], [56.030998, 21.0], [59.013302, 92.0], [59.7808, 18.0], [63.961899, 28.0], [70.4506, 21.0], [71.013496, 93.0], [71.095703, 21.0], [72.251503, 22.0], [72.992699, 100.0], [85.029198, 285.0], [87.008698, 39.0], [95.013802, 54.0], [100.086899, 20.0], [102.906097, 22.0], [109.307503, 20.0], [112.978996, 20.0], [113.0243, 999.0], [114.028603, 24.0], [114.335297, 21.0], [115.003899, 21.0], [128.621597, 20.0], [131.035706, 25.0], [133.014603, 28.0], [141.001404, 163.0], [146.861694, 21.0], [158.649704, 25.0], [174.956207, 29.0], [175.024796, 614.0], [198.060501, 115.0], [209.592804, 23.0], [213.727707, 24.0], [242.214005, 25.0], [273.769104, 22.0], [284.095703, 401.0], [285.099396, 29.0], [342.653992, 30.0], [454.593597, 29.0], [460.130798, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-hydroxyphenyl)ethyl (1S,4aR,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (delta mass: 1020.3404 Da; putative annotation: N/A; putative formula: C52H48N10O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1529.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_RC8_01_8271:scan:309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328776", "EXTRACTSCAN": "7237", "SCANS": "7237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0749080000-0182b56f946bde98174e"}, "peaks": [[86.789101, 12.0], [87.0093, 37.0], [95.049896, 75.0], [106.042999, 12.0], [111.008904, 32.0], [113.0243, 150.0], [119.033501, 12.0], [121.029701, 91.0], [121.064499, 12.0], [123.046898, 33.0], [137.060699, 10.0], [139.003204, 323.0], [139.039993, 78.0], [139.074203, 11.0], [140.008804, 21.0], [149.023102, 21.0], [149.046997, 11.0], [165.057205, 134.0], [179.056702, 27.0], [181.042404, 10.0], [183.056503, 11.0], [187.3461, 16.0], [207.065796, 137.0], [208.068802, 16.0], [209.048599, 159.0], [210.051697, 13.0], [223.061096, 11.0], [227.054504, 14.0], [233.081207, 237.0], [234.083099, 17.0], [243.154694, 10.0], [277.069, 12.0], [347.113586, 975.0], [348.115112, 128.0], [389.108307, 46.0], [390.122498, 18.0], [509.167694, 999.0], [510.173615, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(Hexopyranosyloxy)-7-(((2E)-8-hydroxy-2,6-dimethyloct-2-enoyl)oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 1088.4963 Da; putative annotation: N/A; putative formula: C69H60N12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1631.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8282:scan:301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328777", "EXTRACTSCAN": "7238", "SCANS": "7238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0404090000-208d247c29e398e1e27d"}, "peaks": [[71.015404, 12.0], [107.0504, 27.0], [113.023804, 48.0], [125.0616, 64.0], [133.066101, 14.0], [151.076294, 81.0], [161.046494, 28.0], [169.087402, 91.0], [185.117798, 184.0], [186.117905, 10.0], [195.064896, 30.0], [213.076294, 95.0], [227.130096, 16.0], [355.105286, 10.0], [357.11911, 479.0], [358.122498, 53.0], [375.130493, 98.0], [376.139587, 10.0], [541.223511, 19.0], [542.237488, 10.0], [543.245483, 999.0], [544.250488, 202.0], [545.25061, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 162.0213 Da; putative annotation: N/A; putative formula: C3H6N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:3356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328778", "EXTRACTSCAN": "7239", "SCANS": "7239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9260000000-d844a3f0fea0813943e0"}, "peaks": [[55.018799, 18.0], [57.0345, 18.0], [58.0061, 34.0], [59.013901, 494.0], [71.014, 338.0], [72.993202, 29.0], [73.029404, 16.0], [83.013901, 17.0], [85.029701, 64.0], [87.008797, 17.0], [89.024597, 346.0], [95.013901, 17.0], [101.024597, 120.0], [113.024399, 74.0], [119.035103, 96.0], [131.035004, 35.0], [143.035095, 37.0], [161.045807, 12.0], [179.050903, 22.0], [233.041199, 18.0], [251.0457, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 131.0947 Da; putative annotation: N/A; putative formula: C6H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-1-E160_IR002__239:scan:3219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328779", "EXTRACTSCAN": "7240", "SCANS": "7240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-0780842052d9444c810f"}, "peaks": [[59.012199, 123.0], [71.012199, 103.0], [85.027901, 15.0], [89.022797, 97.0], [101.022797, 50.0], [113.022797, 39.0], [119.033401, 31.0], [130.085907, 999.0], [143.033295, 17.0], [179.055206, 18.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:102040\"\" (delta mass: 148.0366 Da; putative annotation: N/A; putative formula: C5H8O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328780", "EXTRACTSCAN": "7241", "SCANS": "7241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-dbe25efc73243a398f25"}, "peaks": [[91.017197, 22.0], [96.958397, 279.0], [108.019897, 43.0], [123.043404, 219.0], [125.034103, 20.0], [152.009903, 40.0], [167.033493, 999.0], [315.090088, 13.0], [315.126495, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 29.9856 Da; putative annotation: N/A; putative formula: C4H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "119.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_KO3_NEG:scan:4024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328781", "EXTRACTSCAN": "7242", "SCANS": "7242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9000000000-f2d4cf0e5c4dbd24b2c3"}, "peaks": [[53.446602, 13.0], [55.018398, 55.0], [58.0056, 28.0], [59.013401, 999.0], [63.708698, 14.0], [71.013603, 375.0], [72.992699, 25.0], [75.228996, 15.0], [83.013702, 28.0], [89.0242, 54.0], [93.884804, 14.0], [101.024399, 26.0], [102.173798, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-76_NEG:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328782", "EXTRACTSCAN": "7243", "SCANS": "7243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090100000-b755e296ad47252d43cb"}, "peaks": [[179.055298, 11.0], [189.091599, 35.0], [295.093597, 27.0], [295.104614, 47.0], [295.135803, 999.0], [475.197113, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 62.0579 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:8190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328783", "EXTRACTSCAN": "7244", "SCANS": "7244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-3914000000-1838079fc5ce37188285"}, "peaks": [[51.896301, 23.0], [55.6745, 21.0], [57.033798, 57.0], [58.5504, 22.0], [61.987701, 471.0], [69.396698, 22.0], [76.8638, 21.0], [77.473503, 22.0], [86.783096, 26.0], [89.094498, 22.0], [91.9123, 31.0], [91.914703, 35.0], [95.634804, 28.0], [97.029198, 26.0], [98.898201, 26.0], [101.024101, 30.0], [104.209503, 23.0], [109.029404, 110.0], [113.0242, 26.0], [118.273598, 33.0], [121.029404, 171.0], [125.024101, 37.0], [128.112, 26.0], [136.586304, 25.0], [141.402695, 25.0], [144.131805, 22.0], [165.055603, 999.0], [166.059204, 54.0], [169.014297, 116.0], [179.071304, 351.0], [190.027603, 26.0], [191.035599, 27.0], [196.129898, 27.0], [197.661102, 25.0], [210.055099, 29.0], [212.1828, 30.0], [223.098404, 38.0], [245.009399, 25.0], [247.755997, 28.0], [271.217102, 30.0], [273.003998, 66.0], [284.887085, 25.0], [300.999695, 31.0], [310.156891, 28.0], [315.529999, 30.0], [316.03299, 149.0], [316.536011, 26.0], [345.134399, 774.0], [346.138397, 82.0], [354.748413, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 62.9954 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:8303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328784", "EXTRACTSCAN": "7245", "SCANS": "7245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ta-3904000000-ae366e9842e3e4a09b44"}, "peaks": [[50.004299, 10.0], [51.562801, 10.0], [53.354698, 14.0], [54.426701, 11.0], [55.703899, 13.0], [57.033699, 68.0], [61.987499, 637.0], [72.5047, 12.0], [75.779602, 12.0], [79.487099, 12.0], [91.913002, 45.0], [95.512703, 12.0], [101.868698, 12.0], [103.5224, 13.0], [109.029503, 101.0], [121.029297, 206.0], [123.008698, 33.0], [125.024498, 19.0], [130.074097, 12.0], [165.049805, 12.0], [165.055603, 999.0], [166.058899, 94.0], [167.061203, 17.0], [169.014603, 49.0], [173.025101, 17.0], [179.071396, 359.0], [180.0746, 44.0], [189.988403, 14.0], [200.071793, 22.0], [205.013306, 17.0], [205.086807, 31.0], [223.097702, 59.0], [252.830597, 17.0], [284.734711, 15.0], [304.905914, 13.0], [316.032288, 67.0], [316.5354, 20.0], [327.122711, 16.0], [345.112793, 20.0], [345.119507, 11.0], [345.134491, 689.0], [346.137909, 211.0], [347.140411, 20.0], [399.028015, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 268.1673 Da; putative annotation: N/A; putative formula: C15H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:1070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328785", "EXTRACTSCAN": "7246", "SCANS": "7246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bs-9433200000-49f1a575b10a9f78d687"}, "peaks": [[55.018101, 32.0], [57.033901, 127.0], [57.7257, 20.0], [58.005199, 27.0], [59.013199, 949.0], [69.034103, 30.0], [71.013298, 663.0], [72.992599, 69.0], [73.029099, 173.0], [75.008499, 24.0], [83.013397, 88.0], [85.029198, 258.0], [87.008598, 37.0], [89.024002, 144.0], [92.069298, 47.0], [95.013298, 48.0], [97.029404, 24.0], [99.008499, 82.0], [99.044998, 21.0], [101.0243, 381.0], [113.0243, 207.0], [119.034798, 34.0], [123.081596, 33.0], [125.024597, 25.0], [137.096893, 73.0], [143.378006, 22.0], [147.157898, 20.0], [151.112305, 35.0], [153.128204, 55.0], [159.029907, 27.0], [161.045593, 233.0], [163.111801, 30.0], [179.143997, 43.0], [181.123596, 58.0], [184.639099, 23.0], [195.138504, 119.0], [197.154404, 82.0], [207.138794, 40.0], [225.149597, 999.0], [307.760986, 22.0], [315.181793, 206.0], [387.152588, 39.0], [387.202393, 798.0], [447.223602, 816.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 410.3165 Da; putative annotation: N/A; putative formula: C24H38N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_28:scan:2550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328786", "EXTRACTSCAN": "7247", "SCANS": "7247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-5900020000-f9826e7d9b7a8f6072f1"}, "peaks": [[57.033401, 28.0], [59.012798, 132.0], [65.037003, 18.0], [68.994598, 205.0], [71.012703, 129.0], [72.991898, 40.0], [73.028198, 19.0], [75.007599, 277.0], [75.763603, 18.0], [80.963898, 22.0], [85.028297, 436.0], [86.493103, 16.0], [87.007599, 99.0], [89.023102, 70.0], [95.012703, 120.0], [99.0075, 210.0], [103.002403, 70.0], [105.093399, 19.0], [111.007599, 19.0], [112.984497, 715.0], [112.992203, 17.0], [113.0233, 999.0], [114.027, 17.0], [115.002403, 74.0], [117.018097, 122.0], [118.425301, 22.0], [129.018204, 68.0], [139.002808, 22.0], [149.059692, 670.0], [150.0634, 18.0], [157.013, 55.0], [175.023804, 250.0], [204.115997, 19.0], [295.016205, 18.0], [329.043915, 23.0], [334.176392, 18.0], [409.310791, 233.0], [410.313904, 33.0], [415.136505, 19.0], [585.343628, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 418.3454 Da; putative annotation: N/A; putative formula: C28H42N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_11:scan:2940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328787", "EXTRACTSCAN": "7248", "SCANS": "7248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-5900250000-088f2c77f02cd27d514b"}, "peaks": [[57.033501, 15.0], [59.012699, 85.0], [65.928398, 27.0], [65.932899, 17.0], [71.012802, 70.0], [72.991997, 24.0], [73.028397, 11.0], [75.007599, 190.0], [85.028397, 287.0], [87.007599, 60.0], [89.023399, 51.0], [95.012604, 86.0], [99.007599, 152.0], [103.002602, 59.0], [111.007599, 15.0], [112.984398, 17.0], [113.0233, 792.0], [113.046204, 12.0], [114.026398, 20.0], [115.002602, 45.0], [117.018204, 95.0], [129.018295, 59.0], [135.044098, 289.0], [136.047104, 10.0], [139.003296, 10.0], [148.337097, 11.0], [157.013199, 34.0], [175.023697, 210.0], [402.31311, 53.0], [417.337402, 293.0], [418.340088, 40.0], [575.359009, 18.0], [593.36908, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 184.5234 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.627000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328788", "EXTRACTSCAN": "7249", "SCANS": "7249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9850000000-3201d6b75ec1f4d0ec68"}, "peaks": [[53.020199, 94.0], [58.029701, 75.0], [59.013699, 95.0], [71.013901, 88.0], [83.013901, 37.0], [89.024498, 999.0], [89.068604, 30.0], [100.040497, 524.0], [101.024498, 106.0], [112.040497, 26.0], [119.035103, 75.0], [119.293198, 21.0], [125.024597, 40.0], [138.056198, 109.0], [142.051102, 73.0], [154.051193, 49.0], [166.051193, 70.0], [184.061798, 178.0], [202.072403, 76.0], [256.082886, 274.0], [274.093414, 491.0], [435.162689, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 654.3095 Da; putative annotation: N/A; putative formula: C35H50N4O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:10634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328789", "EXTRACTSCAN": "7250", "SCANS": "7250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-8469101000-598ea913f340e2fa2980"}, "peaks": [[50.484501, 66.0], [53.4981, 61.0], [56.6894, 63.0], [58.175701, 71.0], [58.649399, 70.0], [60.623299, 73.0], [63.938202, 73.0], [67.226196, 70.0], [75.487396, 74.0], [75.868103, 69.0], [75.994003, 67.0], [83.050003, 196.0], [87.5784, 110.0], [91.774902, 72.0], [91.913803, 178.0], [109.029701, 90.0], [119.444603, 77.0], [121.029602, 177.0], [123.495903, 88.0], [179.071503, 97.0], [192.608398, 74.0], [205.087097, 858.0], [206.091003, 124.0], [312.257294, 84.0], [327.123199, 999.0], [328.128693, 159.0], [358.900513, 84.0], [402.887787, 82.0], [429.473602, 99.0], [646.367615, 99.0], [695.617371, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 198.0309 Da; putative annotation: N/A; putative formula: C4H10N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_35_P-SW-Pt-Inc_5__293:scan:108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328790", "EXTRACTSCAN": "7251", "SCANS": "7251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901001030-b56d1f50b64b3e7fa043"}, "peaks": [[65.572502, 12.0], [71.013496, 225.0], [85.029503, 155.0], [89.024498, 163.0], [95.014, 145.0], [101.024803, 39.0], [113.024803, 999.0], [119.035301, 46.0], [131.035095, 16.0], [134.929306, 10.0], [143.025299, 11.0], [143.034805, 62.0], [161.032196, 24.0], [161.045807, 453.0], [179.042404, 20.0], [179.056595, 164.0], [182.377808, 11.0], [186.783295, 12.0], [192.367798, 13.0], [341.109314, 270.0], [503.161407, 161.0], [665.214783, 235.0], [712.762817, 12.0], [827.270203, 326.0], [863.245728, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Scutellarioside II (delta mass: 508.1674 Da; putative annotation: N/A; putative formula: C18H40O8P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1015.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8466:scan:279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328791", "EXTRACTSCAN": "7252", "SCANS": "7252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r2-0900030000-3ce94197aea61b7000a5"}, "peaks": [[97.0308, 21.0], [113.022697, 13.0], [117.0345, 44.0], [119.050598, 216.0], [121.032303, 11.0], [125.023598, 13.0], [137.024399, 12.0], [145.0289, 999.0], [146.032593, 31.0], [147.044006, 20.0], [163.039597, 821.0], [164.043701, 25.0], [169.047806, 14.0], [181.051193, 42.0], [199.059402, 32.0], [213.052902, 10.0], [215.070694, 11.0], [307.084808, 20.0], [345.098602, 21.0], [507.151886, 724.0], [508.153015, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Gln (delta mass: 275.1047 Da; putative annotation: N/A; putative formula: C11H14N7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S6-0803-NEG:scan:814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328792", "EXTRACTSCAN": "7253", "SCANS": "7253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0290000000-95faf73e8bfe0b7d171c"}, "peaks": [[127.0467, 29.0], [128.0345, 167.0], [145.0616, 178.0], [212.109802, 19.0], [238.076797, 20.0], [238.083603, 169.0], [256.09491, 182.0], [274.103699, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 27.9952 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328793", "EXTRACTSCAN": "7254", "SCANS": "7254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9701420000-b3c62a8a632f2be02dc4"}, "peaks": [[52.023602, 14.0], [53.906799, 55.0], [55.017399, 17.0], [58.004799, 27.0], [59.012501, 314.0], [59.0186, 29.0], [66.124199, 16.0], [67.5644, 85.0], [70.028, 14.0], [70.8937, 15.0], [71.012497, 473.0], [72.991699, 25.0], [73.028099, 63.0], [83.012703, 20.0], [83.049202, 15.0], [85.028198, 177.0], [87.007401, 67.0], [89.0177, 19.0], [89.023102, 289.0], [95.012497, 51.0], [96.910202, 21.0], [96.915604, 19.0], [97.028297, 35.0], [99.007698, 24.0], [101.023102, 276.0], [111.0075, 34.0], [113.023201, 440.0], [114.018204, 16.0], [114.932602, 26.0], [116.927498, 163.0], [119.033897, 56.0], [125.0233, 34.0], [129.018204, 36.0], [131.033905, 41.0], [143.034103, 70.0], [161.044495, 236.0], [179.055099, 79.0], [203.055695, 36.0], [207.050903, 25.0], [233.066193, 36.0], [323.098114, 235.0], [443.7146, 17.0], [467.140686, 22.0], [485.151215, 999.0], [531.156677, 458.0], [531.233826, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:3200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328794", "EXTRACTSCAN": "7255", "SCANS": "7255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1390000000-d0f650f45af769e7ccc8"}, "peaks": [[56.234901, 25.0], [69.7976, 35.0], [74.023399, 251.0], [86.079803, 28.0], [96.958702, 29.0], [116.049301, 28.0], [127.877098, 30.0], [128.049805, 37.0], [130.065506, 43.0], [142.065598, 41.0], [156.6931, 36.0], [158.060104, 152.0], [182.865402, 38.0], [186.055496, 106.0], [198.120407, 69.0], [204.066193, 999.0], [204.085403, 77.0], [206.081802, 109.0], [232.1073, 69.0], [249.580505, 57.0], [250.079102, 62.0], [250.108795, 100.0], [250.1436, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 162.0574 Da; putative annotation: N/A; putative formula: C4H10N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B1:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328795", "EXTRACTSCAN": "7256", "SCANS": "7256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-90507f1db23c5f5f6476"}, "peaks": [[54.464802, 15.0], [59.014099, 135.0], [71.014198, 299.0], [72.993202, 30.0], [73.0298, 55.0], [75.009102, 18.0], [78.959198, 23.0], [83.014297, 33.0], [85.029701, 165.0], [86.025101, 23.0], [87.009201, 89.0], [89.024696, 240.0], [95.014, 80.0], [96.960297, 24.0], [97.029999, 42.0], [99.0457, 19.0], [100.040901, 44.0], [101.024696, 134.0], [113.024902, 999.0], [115.041, 21.0], [119.0355, 74.0], [125.0252, 61.0], [126.057503, 17.0], [127.040001, 22.0], [140.036102, 20.0], [143.035904, 79.0], [151.929306, 14.0], [154.051498, 20.0], [161.046097, 415.0], [170.046906, 19.0], [179.056702, 176.0], [179.074493, 17.0], [200.687393, 14.0], [231.951599, 14.0], [341.108612, 39.0], [707.228882, 22.0], [827.294373, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 251.1523 Da; putative annotation: N/A; putative formula: C14H21NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F3:scan:827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328796", "EXTRACTSCAN": "7257", "SCANS": "7257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9502000000-d9b3731a1c580824f4a5"}, "peaks": [[55.312901, 165.0], [58.434502, 147.0], [59.0131, 981.0], [60.1399, 154.0], [62.7411, 155.0], [71.013199, 793.0], [85.028801, 224.0], [89.024101, 822.0], [97.621101, 200.0], [101.0242, 756.0], [103.643997, 190.0], [113.024696, 421.0], [119.035202, 236.0], [156.249802, 200.0], [161.045197, 267.0], [387.202789, 999.0], [401.099701, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 233.9188 Da; putative annotation: N/A; putative formula: C2H6O5P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.944000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:5876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328797", "EXTRACTSCAN": "7258", "SCANS": "7258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4923000000-ec1be0bf8a7c93c24124"}, "peaks": [[53.997398, 10.0], [57.033199, 30.0], [59.012402, 131.0], [61.2714, 11.0], [71.012299, 38.0], [72.991798, 13.0], [73.367798, 11.0], [74.023201, 169.0], [75.007202, 71.0], [75.026497, 21.0], [78.957703, 18.0], [85.027901, 252.0], [87.007103, 25.0], [89.022903, 17.0], [95.0121, 111.0], [99.007103, 118.0], [103.002098, 69.0], [112.936203, 179.0], [113.022697, 999.0], [114.0261, 35.0], [114.933197, 74.0], [115.002098, 20.0], [115.0271, 25.0], [117.017601, 49.0], [117.190598, 11.0], [129.0177, 33.0], [142.548599, 12.0], [152.994095, 12.0], [157.012497, 25.0], [172.550507, 14.0], [175.022903, 371.0], [176.026505, 20.0], [177.029404, 12.0], [192.065002, 54.0], [193.067902, 56.0], [228.789398, 12.0], [231.216599, 13.0], [258.824097, 13.0], [282.994812, 13.0], [288.968414, 321.0], [290.868103, 13.0], [290.96521, 157.0], [324.946014, 16.0], [326.9422, 816.0], [381.977997, 13.0], [408.93811, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 82.0046 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_06:scan:4269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328798", "EXTRACTSCAN": "7259", "SCANS": "7259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir1-3940000000-4780cbb9b47b66ac57b7"}, "peaks": [[57.0331, 79.0], [61.414902, 54.0], [85.027802, 143.0], [87.006798, 78.0], [96.958603, 355.0], [99.007103, 274.0], [105.018402, 76.0], [113.023003, 150.0], [123.815697, 62.0], [125.022797, 64.0], [131.408005, 59.0], [139.472198, 56.0], [141.018097, 287.0], [153.017593, 999.0], [171.028503, 561.0], [183.028107, 69.0], [201.040405, 77.0], [217.101501, 63.0], [242.6371, 62.0], [261.027588, 605.0], [261.061005, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00091915-03![(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328799", "EXTRACTSCAN": "7260", "SCANS": "7260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-0900001700-613c8ad154988b229b9b"}, "peaks": [[89.023903, 11.0], [101.024002, 19.0], [113.024002, 15.0], [133.029099, 67.0], [135.044495, 53.0], [153.055099, 21.0], [161.023804, 832.0], [162.027603, 16.0], [173.526001, 13.0], [173.5439, 253.0], [179.034698, 24.0], [459.148712, 11.0], [461.162109, 15.0], [477.15979, 33.0], [623.217285, 255.0], [624.223083, 19.0], [785.248779, 999.0], [786.252014, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 360.1584 Da; putative annotation: N/A; putative formula: C21H28OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:4546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328800", "EXTRACTSCAN": "7261", "SCANS": "7261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-6908060000-11731c97a32061f92279"}, "peaks": [[71.014099, 67.0], [75.009003, 53.0], [85.0299, 416.0], [87.009102, 53.0], [89.024803, 29.0], [95.014297, 206.0], [99.009201, 162.0], [103.004097, 62.0], [111.0093, 17.0], [113.024902, 947.0], [115.004303, 49.0], [117.019997, 64.0], [129.020004, 52.0], [157.015305, 29.0], [173.473297, 13.0], [175.025803, 206.0], [269.083588, 32.0], [283.099701, 10.0], [299.094604, 41.0], [311.094391, 104.0], [314.118195, 266.0], [326.118286, 191.0], [328.135101, 11.0], [329.14151, 544.0], [341.14151, 239.0], [535.185486, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-5-((2S,3S)-3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-chromen-2-yl)phenyl .beta.-D-glucopyranoside (delta mass: 466.1214 Da; putative annotation: N/A; putative formula: C33H22O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E3_GE3_01_3125:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328801", "EXTRACTSCAN": "7262", "SCANS": "7262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0320900000-ab2063923edd3600fa57"}, "peaks": [[83.0131, 14.0], [123.044899, 18.0], [125.023499, 281.0], [143.036407, 11.0], [149.025101, 15.0], [151.002701, 63.0], [152.009094, 93.0], [153.018204, 22.0], [155.049698, 10.0], [161.020996, 14.0], [165.853806, 11.0], [177.017807, 12.0], [178.997803, 38.0], [181.013504, 58.0], [189.0522, 15.0], [217.050598, 26.0], [218.053497, 11.0], [241.048599, 24.0], [259.059601, 74.0], [274.054413, 15.0], [275.059204, 85.0], [284.025787, 11.0], [285.037689, 195.0], [301.022705, 13.0], [303.049408, 113.0], [304.04361, 13.0], [379.132996, 11.0], [421.113892, 38.0], [437.110596, 240.0], [438.110901, 22.0], [447.093994, 97.0], [448.093506, 13.0], [465.105408, 999.0], [466.108093, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[5,7-Dihydroxy-3-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-isoindol-2-yl]pentanedioic acid (delta mass: 499.2636 Da; putative annotation: N/A; putative formula: C22H45NO7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "997.513000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_RG2_01_3005:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328802", "EXTRACTSCAN": "7263", "SCANS": "7263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0010900000-26783c42c46ed631c119"}, "peaks": [[162.018005, 28.0], [176.035004, 27.0], [190.050705, 21.0], [214.045303, 13.0], [217.074799, 13.0], [218.083893, 19.0], [219.089996, 15.0], [230.082306, 30.0], [231.054993, 22.0], [244.062103, 44.0], [245.069901, 51.0], [249.063705, 35.0], [256.061798, 27.0], [258.111298, 12.0], [262.075104, 11.0], [263.076111, 12.0], [274.071808, 31.0], [284.091187, 12.0], [285.098511, 11.0], [298.106903, 11.0], [299.117889, 37.0], [316.117096, 17.0], [366.207092, 20.0], [367.179413, 12.0], [368.222992, 65.0], [394.237915, 59.0], [408.258301, 11.0], [410.270813, 32.0], [436.248596, 289.0], [437.259705, 26.0], [454.260803, 699.0], [455.262085, 81.0], [480.239288, 119.0], [481.242798, 26.0], [498.249298, 999.0], [499.254211, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 355.1398 Da; putative annotation: N/A; putative formula: C13H26NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328803", "EXTRACTSCAN": "7264", "SCANS": "7264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5930500000-2697012e773beb2efdaf"}, "peaks": [[51.355, 53.0], [57.034199, 11.0], [59.013699, 113.0], [61.638302, 13.0], [67.523003, 13.0], [71.013603, 73.0], [72.993103, 15.0], [75.008797, 75.0], [79.776398, 13.0], [85.029404, 246.0], [87.008698, 50.0], [89.0242, 28.0], [92.064598, 17.0], [94.428703, 13.0], [95.013802, 92.0], [99.008797, 119.0], [100.454803, 15.0], [103.0037, 83.0], [113.024498, 978.0], [115.003601, 29.0], [117.019096, 84.0], [121.804604, 14.0], [129.019501, 52.0], [141.814896, 12.0], [157.014496, 41.0], [175.024796, 284.0], [213.808105, 16.0], [221.079407, 92.0], [271.121307, 78.0], [286.145203, 506.0], [444.166901, 22.0], [457.150604, 14.0], [462.177612, 999.0], [530.273376, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 309.1003 Da; putative annotation: N/A; putative formula: C11H23N3OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:6523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328804", "EXTRACTSCAN": "7265", "SCANS": "7265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-6915000000-e466f37e82d80e1979e9"}, "peaks": [[53.359402, 19.0], [56.928299, 24.0], [59.0135, 92.0], [70.477097, 23.0], [71.013702, 56.0], [72.992699, 54.0], [75.008598, 36.0], [75.844299, 26.0], [81.936798, 23.0], [84.642502, 25.0], [85.029404, 317.0], [87.008598, 42.0], [89.0243, 39.0], [92.063499, 37.0], [95.013802, 108.0], [96.734299, 27.0], [99.008698, 100.0], [103.003799, 77.0], [109.542297, 23.0], [113.016502, 50.0], [113.024399, 874.0], [115.003502, 32.0], [117.019203, 65.0], [128.510803, 25.0], [129.018906, 45.0], [140.042206, 23.0], [175.024506, 186.0], [190.050003, 29.0], [193.035202, 134.0], [236.071899, 121.0], [264.102509, 107.0], [308.09259, 999.0], [404.053894, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 146.1907 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:5296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328805", "EXTRACTSCAN": "7266", "SCANS": "7266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-6570900000-a9672b2850463f1c1e0f"}, "peaks": [[51.356602, 23.0], [59.012798, 71.0], [71.012703, 25.0], [79.0784, 23.0], [82.2183, 21.0], [82.769699, 20.0], [82.838097, 21.0], [89.0233, 32.0], [96.959099, 727.0], [101.023201, 63.0], [103.198502, 23.0], [103.533699, 21.0], [111.827599, 25.0], [113.023102, 33.0], [119.033501, 24.0], [138.969696, 79.0], [142.7043, 24.0], [149.443604, 26.0], [163.0392, 61.0], [167.176605, 24.0], [178.883408, 115.0], [180.899506, 30.0], [196.894104, 304.0], [216.893799, 47.0], [222.991806, 30.0], [225.149399, 172.0], [230.641098, 23.0], [241.001907, 797.0], [243.159897, 45.0], [267.741394, 24.0], [303.493408, 37.0], [405.049103, 999.0], [405.213287, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 612.1485 Da; putative annotation: N/A; putative formula: C16H36N8O9S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328806", "EXTRACTSCAN": "7267", "SCANS": "7267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-6932000000-c638ae787e0605a0d46d"}, "peaks": [[57.033501, 82.0], [58.431999, 32.0], [85.028397, 999.0], [103.0019, 45.0], [109.371696, 35.0], [113.866997, 37.0], [123.573303, 33.0], [124.652603, 33.0], [129.018204, 176.0], [130.870605, 33.0], [144.263901, 33.0], [147.028793, 245.0], [159.944794, 36.0], [191.018997, 751.0], [205.832703, 40.0], [209.029495, 350.0], [216.246399, 109.0], [284.032501, 91.0], [285.040497, 47.0], [303.502991, 63.0], [355.0672, 397.0], [447.092712, 70.0], [449.88089, 34.0], [489.752808, 40.0], [554.385071, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 178.0994 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328807", "EXTRACTSCAN": "7268", "SCANS": "7268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5900000000-7f2d3b4a339c32575700"}, "peaks": [[57.034401, 29.0], [58.005699, 12.0], [59.013599, 193.0], [71.013702, 120.0], [72.992897, 30.0], [73.029198, 17.0], [75.008698, 143.0], [85.029404, 435.0], [87.008598, 95.0], [89.0243, 75.0], [92.062897, 13.0], [95.013702, 118.0], [99.008698, 231.0], [103.003601, 67.0], [111.008797, 13.0], [113.024399, 999.0], [115.003601, 51.0], [117.019203, 156.0], [129.019196, 95.0], [148.052994, 94.0], [149.060699, 291.0], [157.014008, 39.0], [175.024597, 113.0], [177.091904, 349.0], [177.107605, 12.0], [273.076904, 182.0], [273.109589, 11.0], [335.116699, 11.0], [353.034088, 44.0], [353.073914, 10.0], [353.125, 94.0], [353.161987, 22.0], [353.235413, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 289.2 Da; putative annotation: N/A; putative formula: C13H27N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328808", "EXTRACTSCAN": "7269", "SCANS": "7269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-9391465d2e5f6f6a73bf"}, "peaks": [[71.048401, 12.0], [78.957298, 82.0], [81.032799, 66.0], [82.028099, 346.0], [83.048599, 11.0], [84.007599, 13.0], [84.043701, 32.0], [85.027802, 38.0], [92.048897, 54.0], [94.028198, 112.0], [95.012299, 11.0], [98.059601, 16.0], [99.043404, 38.0], [101.023003, 11.0], [107.036003, 26.0], [108.0439, 863.0], [109.028, 23.0], [110.0233, 31.0], [110.059402, 54.0], [111.043503, 17.0], [112.038803, 256.0], [123.055199, 11.0], [124.038902, 79.0], [126.054497, 54.0], [134.023895, 16.0], [136.038895, 999.0], [137.042404, 21.0], [139.037003, 16.0], [139.074905, 11.0], [198.039795, 225.0], [219.005997, 87.0], [219.087296, 27.0], [222.124405, 15.0], [241.068695, 11.0], [266.114288, 25.0], [287.187714, 31.0], [288.095306, 26.0], [288.190613, 33.0], [487.256409, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 222.1261 Da; putative annotation: N/A; putative formula: C13H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_9NEG:scan:4960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328809", "EXTRACTSCAN": "7270", "SCANS": "7270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3905000000-61b613201f01c3d984bb"}, "peaks": [[56.2314, 18.0], [56.701801, 19.0], [57.5854, 21.0], [71.013702, 96.0], [72.993103, 21.0], [74.185699, 20.0], [75.008499, 77.0], [85.029503, 96.0], [87.008598, 58.0], [95.013702, 28.0], [96.959999, 79.0], [98.503899, 25.0], [99.008797, 41.0], [101.024498, 20.0], [113.024498, 153.0], [114.027901, 31.0], [115.0289, 22.0], [129.019302, 88.0], [131.034698, 22.0], [173.473206, 68.0], [175.024902, 30.0], [177.040695, 999.0], [177.128693, 169.0], [194.253906, 23.0], [195.0513, 47.0], [205.625305, 20.0], [207.956299, 22.0], [221.118607, 26.0], [223.097794, 20.0], [245.812607, 22.0], [282.483704, 21.0], [362.629395, 21.0], [363.166595, 122.0], [399.167999, 847.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 244.0694 Da; putative annotation: N/A; putative formula: C9H12N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:3478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328810", "EXTRACTSCAN": "7271", "SCANS": "7271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9201000000-bab029bbd3aded7f9bf7"}, "peaks": [[71.013603, 44.0], [71.013901, 45.0], [79.9561, 36.0], [79.956398, 120.0], [79.956802, 268.0], [79.9571, 429.0], [79.957497, 466.0], [79.957802, 315.0], [79.958099, 162.0], [79.958504, 44.0], [80.964203, 104.0], [80.9646, 236.0], [80.964897, 378.0], [80.965302, 408.0], [80.965599, 274.0], [80.966003, 141.0], [80.966301, 41.0], [96.958199, 36.0], [96.958603, 110.0], [96.959099, 358.0], [96.959503, 682.0], [96.959999, 999.0], [96.960403, 911.0], [96.960899, 564.0], [96.961304, 243.0], [96.9618, 63.0], [100.039803, 63.0], [100.040298, 94.0], [100.040802, 86.0], [100.041298, 53.0], [138.968201, 39.0], [138.968903, 134.0], [138.969696, 264.0], [138.970505, 397.0], [138.971298, 379.0], [138.972, 239.0], [138.972794, 109.0], [180.981201, 44.0], [180.982407, 39.0], [198.990295, 59.0], [198.991699, 79.0], [198.992996, 64.0], [198.994293, 38.0], [300.032715, 34.0], [300.035095, 102.0], [300.037598, 176.0], [300.0401, 231.0], [300.042511, 183.0], [300.045013, 108.0], [300.047485, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 361.1628 Da; putative annotation: N/A; putative formula: C20H28NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:3496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328811", "EXTRACTSCAN": "7272", "SCANS": "7272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9201000000-8d6f3ee9e0e9ff64d766"}, "peaks": [[71.013496, 39.0], [71.013702, 39.0], [72.992897, 34.0], [79.956398, 119.0], [79.956703, 266.0], [79.957001, 425.0], [79.957397, 456.0], [79.957703, 306.0], [79.958099, 157.0], [79.958397, 46.0], [80.964203, 117.0], [80.9646, 249.0], [80.964897, 390.0], [80.965302, 400.0], [80.965599, 262.0], [80.966003, 129.0], [80.966301, 37.0], [83.013901, 34.0], [96.958603, 111.0], [96.959, 371.0], [96.959503, 695.0], [96.9599, 999.0], [96.960403, 884.0], [96.9608, 542.0], [96.961304, 226.0], [96.9617, 62.0], [100.039299, 39.0], [100.039703, 75.0], [100.040199, 110.0], [100.040703, 99.0], [100.041199, 61.0], [138.968002, 40.0], [138.968796, 145.0], [138.969604, 287.0], [138.970398, 432.0], [138.971207, 408.0], [138.971893, 257.0], [138.972702, 117.0], [180.981293, 37.0], [180.982498, 33.0], [198.990295, 35.0], [198.991592, 50.0], [198.992996, 43.0], [300.03241, 38.0], [300.034912, 115.0], [300.037415, 198.0], [300.039886, 260.0], [300.042297, 208.0], [300.0448, 123.0], [300.047211, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 368.1828 Da; putative annotation: N/A; putative formula: C13H29N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328812", "EXTRACTSCAN": "7273", "SCANS": "7273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4609020000-55fc3b7c23258d9d4e15"}, "peaks": [[71.014099, 67.0], [75.009102, 39.0], [85.0299, 461.0], [86.033302, 76.0], [87.009201, 56.0], [89.024902, 25.0], [95.014297, 227.0], [96.0177, 47.0], [99.0093, 185.0], [100.012604, 24.0], [103.004204, 53.0], [111.009399, 15.0], [113.025002, 999.0], [114.028297, 226.0], [115.004204, 44.0], [117.019897, 62.0], [129.020096, 56.0], [157.014999, 23.0], [175.025803, 222.0], [176.029099, 65.0], [280.063812, 31.0], [281.0672, 49.0], [282.074707, 12.0], [294.079102, 61.0], [295.082611, 87.0], [309.101593, 42.0], [309.138794, 15.0], [310.10611, 74.0], [310.141113, 23.0], [311.114288, 11.0], [337.133698, 45.0], [338.141388, 411.0], [339.145386, 841.0], [366.173309, 187.0], [367.176788, 656.0], [543.210022, 616.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-2-Benzopyran-7-butanoic acid, 6,8-dihydroxy-.alpha.,.gamma.-dimethoxy-3-methyl-1-oxo-, methyl ester (delta mass: 84.9773 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:2337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328813", "EXTRACTSCAN": "7274", "SCANS": "7274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2098000000-53a17280b4a9c3c18cda"}, "peaks": [[61.9869, 350.0], [90.941803, 11.0], [121.935799, 12.0], [159.666107, 12.0], [213.055405, 119.0], [215.034897, 37.0], [215.729996, 13.0], [227.034698, 105.0], [228.042603, 88.0], [255.029907, 448.0], [257.045898, 55.0], [272.033386, 23.0], [273.041107, 56.0], [287.056213, 327.0], [288.062592, 26.0], [289.071503, 93.0], [319.082214, 999.0], [351.069611, 19.0], [351.108795, 229.0], [404.060486, 19.0], [428.414703, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Oxododecanedioic acid (delta mass: 74.0366 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:9_1_clavu_M_SAMPLE_OE_5-Media_7_A9_Neg:scan:2136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328814", "EXTRACTSCAN": "7275", "SCANS": "7275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057m-2592000000-e6d7b9e967f858b0ca15"}, "peaks": [[71.012199, 13.0], [71.048599, 45.0], [82.952599, 22.0], [83.0485, 14.0], [88.002197, 12.0], [89.022697, 12.0], [91.038597, 20.0], [97.027901, 61.0], [97.064301, 38.0], [99.007202, 344.0], [109.064301, 22.0], [110.035599, 17.0], [116.070198, 20.0], [123.0802, 20.0], [125.095703, 122.0], [127.111198, 16.0], [128.033707, 20.0], [135.080002, 13.0], [143.070297, 11.0], [144.044296, 29.0], [145.100998, 11.0], [153.127106, 21.0], [155.142807, 22.0], [161.095993, 11.0], [163.111603, 235.0], [181.122299, 602.0], [197.117706, 25.0], [199.132996, 423.0], [207.101898, 642.0], [225.112595, 999.0], [243.123398, 910.0], [317.161011, 532.0], [317.196808, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 282.1833 Da; putative annotation: N/A; putative formula: C16H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328815", "EXTRACTSCAN": "7276", "SCANS": "7276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9430100000-d371e641978559ce4fc4"}, "peaks": [[50.542301, 115.0], [55.503799, 104.0], [57.033298, 158.0], [59.012501, 395.0], [62.668598, 115.0], [71.012398, 473.0], [72.991699, 225.0], [73.028297, 142.0], [74.541199, 133.0], [75.007301, 252.0], [85.027901, 872.0], [87.485603, 152.0], [89.022598, 143.0], [91.4739, 113.0], [95.012398, 139.0], [96.958702, 331.0], [99.007401, 149.0], [101.0233, 138.0], [103.002403, 225.0], [113.022903, 999.0], [159.001801, 127.0], [162.053696, 184.0], [195.428802, 156.0], [209.177399, 173.0], [219.174606, 419.0], [263.164398, 144.0], [267.172607, 141.0], [281.143311, 133.0], [281.175812, 387.0], [375.564606, 185.0], [393.421204, 154.0], [410.05719, 132.0], [457.208313, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 620.2849 Da; putative annotation: N/A; putative formula: C35H47N2O2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328816", "EXTRACTSCAN": "7277", "SCANS": "7277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-9811000100-9874622d594c9674f4ce"}, "peaks": [[57.033298, 116.0], [59.012299, 403.0], [71.012299, 308.0], [72.9916, 319.0], [73.028099, 120.0], [73.847198, 130.0], [75.007301, 196.0], [82.913803, 149.0], [84.098198, 122.0], [85.027802, 840.0], [91.789703, 155.0], [91.794502, 240.0], [95.012398, 153.0], [103.0019, 213.0], [113.023102, 999.0], [123.868103, 160.0], [133.064697, 360.0], [163.075607, 325.0], [175.023697, 208.0], [193.034897, 674.0], [243.033707, 396.0], [270.171814, 156.0], [366.035797, 147.0], [397.152191, 328.0], [505.755005, 152.0], [672.552795, 185.0], [766.543823, 225.0], [766.67041, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5.alpha.-Androstan-17.beta.-ol-3-one glucosiduronate (delta mass: 382.1629 Da; putative annotation: N/A; putative formula: C19H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328817", "EXTRACTSCAN": "7278", "SCANS": "7278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9300700000-4eb76ab1c6e2b97ec721"}, "peaks": [[59.012299, 81.0], [67.288597, 25.0], [71.012398, 91.0], [72.9916, 67.0], [75.007301, 354.0], [75.724403, 29.0], [78.116501, 33.0], [85.028, 398.0], [86.2948, 37.0], [89.023102, 49.0], [95.012497, 68.0], [99.007301, 35.0], [113.023102, 368.0], [159.116898, 35.0], [175.024094, 43.0], [193.034805, 78.0], [266.014008, 35.0], [381.156189, 80.0], [407.160889, 34.0], [465.248596, 999.0], [696.821411, 37.0], [765.025513, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 610.2789 Da; putative annotation: N/A; putative formula: C45H39P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328818", "EXTRACTSCAN": "7279", "SCANS": "7279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9600000000-e53a475b65578e9ed846"}, "peaks": [[57.032902, 173.0], [59.012501, 279.0], [59.663502, 122.0], [66.617104, 138.0], [66.791199, 116.0], [71.012398, 243.0], [76.365799, 122.0], [85.028, 575.0], [91.791397, 223.0], [95.0121, 264.0], [97.854897, 148.0], [113.022903, 999.0], [113.916801, 129.0], [133.0121, 147.0], [175.023895, 271.0], [188.508499, 142.0], [281.921692, 151.0], [415.12619, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 541.1221 Da; putative annotation: N/A; putative formula: C26H23NO12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "732.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl1:scan:4652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328819", "EXTRACTSCAN": "7280", "SCANS": "7280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2491000000-71578a6e81406fae5432"}, "peaks": [[57.032902, 16.0], [78.957298, 10.0], [85.027901, 233.0], [92.191704, 13.0], [110.983704, 21.0], [129.018005, 32.0], [133.013, 11.0], [134.045807, 128.0], [135.0439, 11.0], [147.028702, 26.0], [179.034393, 11.0], [191.0186, 226.0], [209.029404, 999.0], [360.071686, 105.0], [371.061798, 17.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:102040\"\" (delta mass: 208.0582 Da; putative annotation: N/A; putative formula: C7H12O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RM_BESC-351-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1048:scan:1206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328820", "EXTRACTSCAN": "7281", "SCANS": "7281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910000000-df6553ab9f27507d8ee8"}, "peaks": [[89.024399, 70.0], [93.034599, 19.0], [107.014, 27.0], [108.021797, 61.0], [113.024498, 30.0], [121.029503, 23.0], [122.037399, 11.0], [123.045197, 178.0], [125.024498, 50.0], [151.003693, 69.0], [152.011505, 165.0], [161.045502, 12.0], [165.019302, 16.0], [166.027206, 203.0], [167.035004, 999.0], [167.042801, 19.0], [167.047806, 15.0], [181.050705, 37.0], [194.022095, 63.0], [202.078796, 70.0], [202.095901, 14.0], [209.045593, 170.0], [239.056305, 12.0], [269.066895, 13.0], [329.088013, 82.0], [375.06839, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 158.0189 Da; putative annotation: N/A; putative formula: C2H2N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328821", "EXTRACTSCAN": "7282", "SCANS": "7282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-9711000000-ae56669f04d40bdf6fef"}, "peaks": [[55.749802, 30.0], [59.012299, 107.0], [60.610298, 29.0], [61.008701, 87.0], [63.953602, 32.0], [71.012199, 81.0], [72.9916, 40.0], [75.007301, 878.0], [75.380501, 31.0], [78.385803, 32.0], [78.957603, 96.0], [85.008698, 155.0], [85.027802, 84.0], [87.007301, 95.0], [89.022697, 96.0], [91.792297, 41.0], [92.926498, 726.0], [94.681, 38.0], [94.9235, 707.0], [96.920197, 33.0], [96.968399, 70.0], [98.157204, 32.0], [99.007301, 196.0], [101.003899, 54.0], [113.023499, 65.0], [115.018799, 57.0], [117.018204, 47.0], [120.8508, 39.0], [129.017899, 369.0], [135.028503, 663.0], [143.014496, 90.0], [145.030106, 36.0], [158.418304, 42.0], [161.024902, 231.0], [165.039703, 287.0], [173.024994, 81.0], [176.910202, 52.0], [177.039001, 77.0], [195.050095, 999.0], [233.046097, 171.0], [234.866806, 127.0], [236.864105, 123.0], [263.057495, 74.0], [293.068787, 63.0], [294.822113, 63.0], [353.090515, 464.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 139.9783 Da; putative annotation: N/A; putative formula: C2H4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:3571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328822", "EXTRACTSCAN": "7283", "SCANS": "7283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-b2a5f520a9d8c42026a3"}, "peaks": [[59.012402, 14.0], [130.041306, 87.0], [131.049393, 30.0], [144.044601, 36.0], [158.060394, 89.0], [188.070999, 999.0], [248.092407, 72.0], [282.022491, 16.0], [328.049988, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 392.9366 Da; putative annotation: N/A; putative formula: C10H7N3O8S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:5784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328823", "EXTRACTSCAN": "7284", "SCANS": "7284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4933000000-da215180db80f089d92f"}, "peaks": [[57.0331, 20.0], [59.012299, 128.0], [67.6726, 10.0], [71.012398, 36.0], [73.028099, 14.0], [75.007202, 60.0], [78.957603, 13.0], [85.027901, 253.0], [87.007301, 22.0], [89.022903, 17.0], [92.982201, 279.0], [92.988701, 18.0], [95.0121, 99.0], [99.007103, 96.0], [103.002098, 70.0], [103.9189, 24.0], [110.939301, 247.0], [110.947098, 19.0], [112.9366, 18.0], [113.022697, 999.0], [114.025803, 11.0], [115.001701, 15.0], [117.017799, 45.0], [129.0177, 36.0], [148.908005, 16.0], [152.994095, 18.0], [157.012299, 21.0], [168.8974, 21.0], [175.022995, 382.0], [176.903503, 43.0], [202.909698, 13.0], [204.8983, 17.0], [217.000198, 12.0], [219.748306, 24.0], [222.024704, 173.0], [245.009796, 11.0], [263.912201, 11.0], [276.795197, 12.0], [279.983185, 13.0], [280.915009, 17.0], [286.971008, 451.0], [288.968811, 29.0], [322.947815, 678.0], [324.944611, 36.0], [344.932404, 19.0], [404.94989, 59.0], [411.843811, 29.0], [429.853607, 20.0], [489.861786, 18.0], [567.96228, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 265.9207 Da; putative annotation: N/A; putative formula: C8H2N4O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:8648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328824", "EXTRACTSCAN": "7285", "SCANS": "7285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-3339000000-69983093d2875f7d71b8"}, "peaks": [[54.7113, 47.0], [54.955601, 49.0], [55.383801, 46.0], [58.192799, 48.0], [65.705803, 48.0], [69.205399, 56.0], [76.544601, 53.0], [78.250198, 55.0], [81.7192, 51.0], [83.049797, 255.0], [84.053299, 54.0], [91.914299, 83.0], [103.039902, 122.0], [109.029198, 91.0], [114.713303, 68.0], [121.029503, 365.0], [129.872498, 57.0], [130.944397, 63.0], [147.044998, 65.0], [169.014496, 61.0], [179.071594, 72.0], [205.086807, 630.0], [206.089706, 77.0], [212.294296, 60.0], [227.200104, 60.0], [258.468689, 58.0], [266.548401, 68.0], [300.999115, 82.0], [327.123596, 999.0], [328.127289, 209.0], [337.856598, 60.0], [384.987793, 701.0], [385.990387, 181.0], [405.68869, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 189.1153 Da; putative annotation: N/A; putative formula: C12H15NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_2:scan:3590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328825", "EXTRACTSCAN": "7286", "SCANS": "7286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5902000000-9d72a3335a1d4303f222"}, "peaks": [[57.033501, 27.0], [59.012798, 158.0], [71.012703, 101.0], [72.991997, 36.0], [73.028297, 18.0], [75.007698, 260.0], [75.012497, 10.0], [80.964302, 42.0], [85.022301, 14.0], [85.028397, 458.0], [87.007698, 104.0], [89.0233, 69.0], [94.028702, 18.0], [95.012802, 131.0], [99.007698, 227.0], [101.023102, 11.0], [103.002502, 76.0], [111.0075, 18.0], [112.984299, 20.0], [113.003899, 14.0], [113.0233, 999.0], [113.047699, 11.0], [114.026802, 22.0], [115.002403, 68.0], [117.018204, 148.0], [124.006401, 14.0], [129.018204, 84.0], [131.081604, 11.0], [139.002304, 12.0], [157.013199, 39.0], [172.075302, 41.0], [173.103302, 16.0], [175.023804, 217.0], [188.056595, 47.0], [188.107101, 740.0], [188.135803, 12.0], [189.111206, 46.0], [233.104507, 20.0], [322.178192, 14.0], [346.131104, 33.0], [363.152191, 34.0], [363.203094, 14.0], [364.140106, 708.0], [364.197296, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 166.0989 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328826", "EXTRACTSCAN": "7287", "SCANS": "7287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-7941000000-ee244d64d319f3322d73"}, "peaks": [[50.901402, 21.0], [57.0345, 74.0], [59.011101, 52.0], [59.013901, 673.0], [68.995697, 103.0], [69.034599, 129.0], [71.013901, 352.0], [71.050301, 51.0], [72.380203, 28.0], [73.029404, 117.0], [74.645302, 28.0], [78.959198, 34.0], [79.651604, 24.0], [85.029701, 191.0], [87.045197, 47.0], [89.024498, 306.0], [101.024696, 240.0], [111.082199, 34.0], [113.024498, 93.0], [119.034897, 119.0], [125.024002, 38.0], [131.035599, 40.0], [132.0215, 40.0], [133.735001, 39.0], [135.066803, 191.0], [139.113007, 345.0], [143.013, 49.0], [159.008896, 71.0], [161.0457, 101.0], [179.055893, 45.0], [183.102798, 999.0], [187.004105, 83.0], [214.999496, 115.0], [216.007004, 37.0], [242.9953, 71.0], [270.988403, 280.0], [297.119293, 459.0], [298.98349, 105.0], [299.706085, 35.0], [299.991211, 136.0], [300.999115, 130.0], [329.999908, 53.0], [331.010101, 88.0], [331.177704, 85.0], [341.99231, 34.0], [442.659698, 36.0], [447.056, 76.0], [463.222412, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 238.0419 Da; putative annotation: N/A; putative formula: C18H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328827", "EXTRACTSCAN": "7288", "SCANS": "7288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1790100000-65ad1e9eeab0c2f51151"}, "peaks": [[59.012299, 39.0], [59.012798, 36.0], [71.011803, 32.0], [71.012398, 45.0], [71.013, 39.0], [85.026398, 36.0], [85.027199, 69.0], [85.027901, 102.0], [85.028702, 95.0], [85.029404, 59.0], [95.012199, 37.0], [95.0131, 34.0], [99.007004, 45.0], [99.007896, 47.0], [99.008904, 31.0], [103.0019, 36.0], [103.002899, 37.0], [113.019501, 42.0], [113.020599, 142.0], [113.021797, 268.0], [113.022903, 388.0], [113.024101, 345.0], [113.0252, 212.0], [113.026299, 88.0], [175.020203, 58.0], [175.0224, 97.0], [175.024597, 115.0], [175.026794, 82.0], [175.029007, 44.0], [195.015594, 68.0], [195.018204, 159.0], [195.020798, 257.0], [195.023407, 280.0], [195.026001, 191.0], [195.028503, 100.0], [237.020294, 52.0], [237.023804, 188.0], [237.027298, 496.0], [237.030701, 829.0], [237.034195, 999.0], [237.037704, 729.0], [237.041107, 407.0], [237.044601, 127.0], [237.048004, 36.0], [413.047607, 38.0], [413.055511, 80.0], [413.063507, 124.0], [413.071503, 119.0], [413.079407, 75.0], [413.087402, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 628.201 Da; putative annotation: N/A; putative formula: C21H36N6O14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328828", "EXTRACTSCAN": "7289", "SCANS": "7289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9410000000-1e8be0e2e877a4657304"}, "peaks": [[59.012501, 999.0], [59.0149, 14.0], [59.015598, 18.0], [67.017502, 22.0], [68.996803, 186.0], [69.033203, 161.0], [69.167198, 88.0], [71.008499, 13.0], [71.012497, 616.0], [71.016502, 15.0], [72.991699, 53.0], [83.012497, 24.0], [85.028099, 98.0], [87.0075, 28.0], [89.023102, 460.0], [95.012703, 35.0], [95.048897, 48.0], [96.777901, 24.0], [99.0075, 20.0], [101.023003, 365.0], [111.007401, 21.0], [113.022903, 181.0], [119.033501, 221.0], [119.047699, 15.0], [121.027802, 135.0], [123.043602, 22.0], [125.022797, 13.0], [127.038498, 29.0], [131.033707, 28.0], [139.003006, 16.0], [143.033707, 65.0], [147.042603, 18.0], [149.022995, 15.0], [149.044098, 25.0], [153.054199, 18.0], [159.300201, 14.0], [161.044296, 63.0], [179.054993, 240.0], [179.069199, 20.0], [187.939697, 13.0], [197.081497, 37.0], [223.037903, 15.0], [223.060394, 436.0], [238.620605, 13.0], [241.070099, 13.0], [333.083313, 19.0], [359.137207, 15.0], [371.097412, 30.0], [403.124695, 253.0], [776.132996, 15.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,6-DIHYDROXYBENZOIC ACID\"\" (delta mass: 124.0898 Da; putative annotation: N/A; putative formula: C8H12O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:2719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328829", "EXTRACTSCAN": "7290", "SCANS": "7290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-2950000000-0175415b2044d11b8bd6"}, "peaks": [[53.034801, 52.0], [53.460098, 48.0], [54.478199, 63.0], [80.963898, 256.0], [81.033203, 105.0], [92.659401, 289.0], [93.260597, 66.0], [93.833298, 64.0], [97.217796, 71.0], [98.881798, 57.0], [104.625198, 57.0], [115.574997, 59.0], [120.781197, 63.0], [121.028397, 420.0], [123.080299, 367.0], [125.0233, 155.0], [136.075897, 999.0], [138.054901, 76.0], [145.096802, 63.0], [146.081299, 267.0], [165.091095, 258.0], [177.092194, 88.0], [189.091705, 107.0], [189.128403, 486.0], [191.106796, 124.0], [204.080002, 68.0], [205.123398, 88.0], [209.074997, 72.0], [215.108093, 317.0], [233.119003, 747.0], [239.229706, 63.0], [259.096405, 90.0], [277.080414, 97.0], [277.1073, 529.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 636.4273 Da; putative annotation: N/A; putative formula: C35H61N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.473000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:4928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328830", "EXTRACTSCAN": "7291", "SCANS": "7291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6900000400-cd6a6e18e5ff501c3963"}, "peaks": [[58.918301, 13.0], [59.012501, 120.0], [70.115303, 14.0], [71.012497, 414.0], [73.028, 167.0], [83.012703, 27.0], [83.270103, 13.0], [83.495399, 16.0], [83.499702, 29.0], [85.027702, 159.0], [89.0233, 181.0], [92.660896, 78.0], [95.013397, 17.0], [97.028198, 54.0], [99.007896, 93.0], [101.0158, 11.0], [101.023499, 597.0], [103.372002, 14.0], [113.023201, 373.0], [119.033897, 126.0], [125.023804, 22.0], [131.033997, 218.0], [143.034103, 62.0], [159.028702, 86.0], [161.045105, 360.0], [179.055801, 28.0], [205.034897, 20.0], [241.011993, 16.0], [280.839813, 19.0], [327.806488, 14.0], [407.279999, 16.0], [510.949707, 14.0], [589.412781, 105.0], [633.407227, 28.0], [690.160583, 15.0], [751.467712, 999.0], [797.539673, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 165.1979 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep2:scan:4295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328831", "EXTRACTSCAN": "7292", "SCANS": "7292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0096000000-5dbab1de254cce5e1199"}, "peaks": [[55.9879, 11.0], [57.174099, 10.0], [104.953796, 11.0], [119.985703, 11.0], [132.711807, 13.0], [152.483795, 11.0], [162.842804, 12.0], [189.415298, 13.0], [199.793198, 11.0], [202.078796, 999.0], [203.082397, 145.0], [214.089203, 12.0], [268.491699, 12.0], [294.963989, 12.0], [305.285309, 14.0], [323.2948, 94.0], [345.109894, 12.0], [349.274689, 57.0], [367.254791, 17.0], [367.284485, 596.0], [367.318207, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 510.2682 Da; putative annotation: N/A; putative formula: C26H43N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ1_neg_1:scan:2539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328832", "EXTRACTSCAN": "7293", "SCANS": "7293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9881100000-f02d2088bb1ee7bd1612"}, "peaks": [[56.908798, 236.0], [59.012699, 522.0], [71.012703, 369.0], [72.546303, 220.0], [89.023399, 687.0], [101.023102, 470.0], [104.952698, 227.0], [113.023399, 298.0], [119.0345, 366.0], [136.824493, 245.0], [179.056, 337.0], [220.746002, 999.0], [221.067596, 316.0], [223.000107, 223.0], [227.031799, 258.0], [276.354889, 226.0], [303.147705, 290.0], [468.736786, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 41.011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.958000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_02:scan:4818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328833", "EXTRACTSCAN": "7294", "SCANS": "7294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-3910000000-02bef60c9399a7cff4fd"}, "peaks": [[59.012699, 693.0], [60.015999, 25.0], [61.016899, 97.0], [61.987202, 169.0], [106.917503, 17.0], [115.954102, 21.0], [116.925598, 16.0], [116.933296, 20.0], [124.9412, 10.0], [132.920502, 16.0], [137.023407, 11.0], [147.944107, 210.0], [159.944199, 557.0], [174.967804, 999.0], [174.991104, 58.0], [175.995407, 13.0], [176.987701, 78.0], [176.996307, 87.0], [191.934296, 729.0], [218.957901, 229.0], [218.998093, 42.0], [219.008194, 104.0], [219.030594, 12.0], [219.138504, 12.0], [219.175201, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 180.1178 Da; putative annotation: N/A; putative formula: C10H17N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328834", "EXTRACTSCAN": "7295", "SCANS": "7295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-4519020000-ce0bab064646c1d7f4f5"}, "peaks": [[55.019299, 11.0], [57.926201, 13.0], [59.014198, 250.0], [71.014198, 196.0], [73.0298, 117.0], [81.034698, 10.0], [83.014297, 36.0], [85.029701, 55.0], [87.008797, 11.0], [89.024803, 193.0], [95.014702, 11.0], [97.029999, 64.0], [99.009598, 13.0], [101.024902, 325.0], [113.024902, 123.0], [113.033401, 12.0], [115.040298, 14.0], [116.929298, 21.0], [119.035797, 74.0], [125.025597, 17.0], [131.035706, 15.0], [143.035706, 45.0], [153.129196, 144.0], [159.030807, 13.0], [161.046402, 146.0], [179.057098, 70.0], [179.108597, 58.0], [197.1194, 203.0], [221.067093, 46.0], [258.054688, 18.0], [263.079803, 18.0], [273.080292, 25.0], [285.079498, 11.0], [286.0495, 121.0], [287.054596, 17.0], [301.027893, 11.0], [301.073212, 999.0], [302.08139, 29.0], [316.096802, 868.0], [317.105591, 42.0], [359.281586, 135.0], [435.113708, 20.0], [453.128815, 15.0], [506.143799, 25.0], [521.16803, 246.0], [521.331787, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 209.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S050:scan:9055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328835", "EXTRACTSCAN": "7296", "SCANS": "7296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0719000000-e0f359a4d182cc8762b0"}, "peaks": [[102.034302, 53.0], [113.022102, 37.0], [132.047501, 30.0], [134.060699, 91.0], [163.037292, 23.0], [175.022995, 83.0], [178.049698, 999.0], [207.0616, 76.0], [209.085693, 64.0], [210.028503, 51.0], [213.073807, 90.0], [381.076111, 51.0], [381.092407, 197.0], [381.117706, 52.0], [383.07019, 52.0], [383.092499, 336.0], [384.100311, 86.0], [384.114014, 104.0], [385.106689, 35.0], [385.120514, 43.0], [385.160706, 52.0], [386.096985, 87.0], [386.11441, 61.0], [387.033508, 217.0], [387.088409, 87.0], [387.101288, 52.0], [387.134003, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 607.5599 Da; putative annotation: N/A; putative formula: C29H65N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.616000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098451_n:scan:3219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328836", "EXTRACTSCAN": "7297", "SCANS": "7297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mqi-9612000000-4793dc326777320b2ae9"}, "peaks": [[50.689602, 168.0], [59.012199, 973.0], [71.012199, 861.0], [79.093803, 180.0], [83.876602, 219.0], [89.022797, 999.0], [90.742302, 188.0], [90.865601, 259.0], [101.023003, 795.0], [113.023102, 563.0], [119.033501, 653.0], [127.8909, 220.0], [129.917206, 216.0], [179.055603, 307.0], [190.773804, 222.0], [261.922089, 256.0], [281.285889, 332.0], [382.334412, 764.0], [391.086487, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 595.5202 Da; putative annotation: N/A; putative formula: C35H70N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "774.576000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098496_n:scan:2641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328837", "EXTRACTSCAN": "7298", "SCANS": "7298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-9700000000-6009093a85617c678e89"}, "peaks": [[59.012299, 813.0], [62.808701, 128.0], [71.012199, 477.0], [81.302696, 132.0], [89.022903, 999.0], [100.565201, 153.0], [101.0233, 709.0], [113.022903, 354.0], [119.033501, 451.0], [176.186096, 145.0], [179.054901, 219.0], [247.870193, 145.0], [395.741791, 150.0], [400.015503, 157.0], [519.129272, 184.0], [689.279724, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 43.9887 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-2_IR002__047:scan:567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328838", "EXTRACTSCAN": "7299", "SCANS": "7299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-330d87dc687b285720a9"}, "peaks": [[55.286999, 27.0], [62.832699, 27.0], [64.406799, 22.0], [66.376801, 29.0], [77.326103, 25.0], [91.017403, 137.0], [93.032997, 50.0], [94.423103, 27.0], [96.958199, 31.0], [102.029198, 320.0], [109.027901, 117.0], [135.007202, 563.0], [137.022995, 999.0], [137.059204, 146.0], [153.018005, 40.0], [155.053406, 28.0], [175.650803, 30.0], [181.013107, 528.0], [181.050095, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methylxanthine (delta mass: 359.9582 Da; putative annotation: N/A; putative formula: C16H8O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 30 eV:scan:917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328839", "EXTRACTSCAN": "7300", "SCANS": "7300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-1900000000-f55cc7fb63d6885ff7cf"}, "peaks": [[65.998199, 17.0], [79.016701, 54.0], [92.0242, 19.0], [94.040398, 193.0], [106.027702, 15.0], [122.035103, 999.0], [123.037903, 67.0], [150.017395, 618.0], [151.020004, 49.0], [165.040802, 596.0], [166.042801, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 266.2573 Da; putative annotation: N/A; putative formula: C14H30N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1054.800000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:8020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328840", "EXTRACTSCAN": "7301", "SCANS": "7301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2492300000-8ebb44e5bc426e9e8947"}, "peaks": [[78.958099, 237.0], [96.968597, 35.0], [112.984596, 19.0], [152.994904, 475.0], [153.009094, 20.0], [180.491501, 11.0], [197.408295, 12.0], [281.247986, 142.0], [283.263611, 999.0], [283.29129, 16.0], [291.326996, 13.0], [305.042297, 45.0], [309.279297, 208.0], [315.701691, 13.0], [370.949005, 11.0], [409.942413, 11.0], [417.240997, 18.0], [419.25531, 238.0], [421.111511, 12.0], [437.265991, 126.0], [709.890808, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 131.9328 Da; putative annotation: N/A; putative formula: C3O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:10103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328841", "EXTRACTSCAN": "7302", "SCANS": "7302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-6419100000-8f93898e9ec778a27544"}, "peaks": [[50.837502, 55.0], [51.954201, 61.0], [54.3736, 68.0], [59.013199, 500.0], [71.013298, 342.0], [80.300598, 77.0], [80.9431, 76.0], [85.028999, 59.0], [89.024101, 576.0], [90.641602, 64.0], [101.024399, 85.0], [124.984497, 65.0], [135.980606, 79.0], [147.081497, 110.0], [149.060593, 313.0], [151.003403, 173.0], [163.076096, 89.0], [165.598907, 80.0], [174.9561, 240.0], [189.091599, 74.0], [190.345505, 69.0], [200.477997, 76.0], [234.528107, 93.0], [271.024811, 115.0], [282.966003, 89.0], [297.149597, 144.0], [300.027893, 413.0], [301.035095, 492.0], [302.039307, 83.0], [306.098785, 82.0], [314.043488, 74.0], [315.160187, 999.0], [316.164001, 329.0], [338.376312, 79.0], [447.202209, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 58.0257 Da; putative annotation: N/A; putative formula: C3H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:3690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328842", "EXTRACTSCAN": "7303", "SCANS": "7303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005i-1920000000-70cf8b1b6922da869a9c"}, "peaks": [[85.0672, 97.0], [92.052902, 403.0], [116.054398, 226.0], [126.974602, 473.0], [130.966797, 120.0], [170.955902, 206.0], [183.085495, 568.0], [185.107895, 999.0], [229.101807, 794.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 47.1911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000787:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328843", "EXTRACTSCAN": "7304", "SCANS": "7304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-4569000000-78c9958b267a08148412"}, "peaks": [[59.012501, 468.0], [60.015701, 20.0], [61.9869, 47.0], [65.878403, 133.0], [71.012398, 72.0], [77.487099, 10.0], [82.107399, 11.0], [89.022797, 193.0], [97.718597, 14.0], [101.023003, 60.0], [113.022697, 52.0], [119.033501, 79.0], [131.033493, 12.0], [141.015305, 450.0], [142.018906, 284.0], [143.033203, 48.0], [152.995102, 12.0], [161.044907, 65.0], [163.817307, 11.0], [164.034195, 54.0], [179.054596, 254.0], [223.018799, 17.0], [228.065704, 15.0], [229.197006, 10.0], [279.232086, 40.0], [280.237396, 201.0], [283.242493, 42.0], [283.262787, 176.0], [284.246613, 39.0], [284.267212, 999.0], [285.269897, 16.0], [306.252014, 40.0], [327.231995, 60.0], [328.236206, 125.0], [328.285004, 91.0], [341.108185, 898.0], [342.110992, 125.0], [352.286987, 22.0], [388.156189, 495.0], [388.254211, 216.0], [388.304993, 60.0], [388.363098, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 135.9822 Da; putative annotation: N/A; putative formula: C5HN2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_1:scan:5989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328844", "EXTRACTSCAN": "7305", "SCANS": "7305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9520000000-220c51ba4a21d97ccc03"}, "peaks": [[59.012699, 186.0], [70.999802, 13.0], [71.003304, 18.0], [71.012703, 999.0], [71.024002, 21.0], [72.992104, 16.0], [80.964302, 13.0], [85.028503, 76.0], [86.031403, 16.0], [87.007401, 42.0], [89.0233, 741.0], [89.032501, 15.0], [101.0233, 179.0], [112.936203, 19.0], [112.984299, 26.0], [113.023201, 152.0], [113.033997, 37.0], [114.055, 21.0], [119.033699, 280.0], [120.011497, 16.0], [128.033798, 20.0], [131.033798, 40.0], [139.050201, 20.0], [140.033798, 27.0], [143.0336, 50.0], [145.097397, 13.0], [154.061096, 22.0], [155.044601, 14.0], [157.060303, 14.0], [161.044403, 58.0], [171.022903, 17.0], [177.643204, 14.0], [179.055099, 272.0], [184.0233, 28.0], [185.092102, 28.0], [199.968094, 49.0], [211.036194, 21.0], [217.027695, 25.0], [217.403503, 27.0], [227.101807, 21.0], [235.038101, 25.0], [251.048004, 18.0], [251.076904, 378.0], [252.081406, 22.0], [253.118103, 14.0], [297.106506, 20.0], [314.132599, 13.0], [314.995911, 43.0], [315.037811, 141.0], [315.121094, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 315.184 Da; putative annotation: N/A; putative formula: C12H25N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_100NEG:scan:3721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328845", "EXTRACTSCAN": "7306", "SCANS": "7306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-6904800000-34ee041667107f8ba437"}, "peaks": [[71.014099, 47.0], [75.009102, 48.0], [85.0299, 316.0], [87.009201, 42.0], [89.024902, 22.0], [95.014297, 149.0], [99.0093, 140.0], [103.004204, 38.0], [113.025002, 689.0], [115.004303, 31.0], [117.019997, 64.0], [122.037903, 27.0], [129.020096, 42.0], [135.045898, 14.0], [157.015106, 17.0], [175.025894, 159.0], [299.154785, 12.0], [300.162689, 12.0], [314.178406, 527.0], [330.173706, 10.0], [410.131104, 27.0], [472.2005, 16.0], [490.211609, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 323.1528 Da; putative annotation: N/A; putative formula: C12H27N3O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_83NEG:scan:5233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328846", "EXTRACTSCAN": "7307", "SCANS": "7307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y1-5970100000-6cd6c1ac038420d1958a"}, "peaks": [[71.014099, 62.0], [75.009102, 40.0], [85.0299, 461.0], [87.009102, 33.0], [89.024696, 12.0], [95.014297, 208.0], [99.0093, 127.0], [103.004303, 52.0], [113.025002, 999.0], [115.004204, 25.0], [117.019997, 44.0], [129.020203, 41.0], [157.014893, 23.0], [175.025803, 266.0], [207.083206, 28.0], [215.087906, 198.0], [217.103607, 663.0], [228.530807, 11.0], [235.114395, 128.0], [260.146301, 46.0], [278.156311, 80.0], [295.629395, 11.0], [498.180115, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 456.1184 Da; putative annotation: N/A; putative formula: C16H24N8O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328847", "EXTRACTSCAN": "7308", "SCANS": "7308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8906000000-08de218019d026dc2e3a"}, "peaks": [[57.0336, 14.0], [59.010601, 12.0], [59.0131, 219.0], [71.013199, 202.0], [72.992401, 216.0], [73.0289, 88.0], [74.023903, 12.0], [75.008003, 73.0], [79.956703, 19.0], [84.0084, 12.0], [85.029099, 216.0], [87.008301, 107.0], [89.023903, 100.0], [92.050201, 12.0], [92.083504, 101.0], [92.088097, 13.0], [95.013603, 13.0], [96.959602, 21.0], [99.008499, 22.0], [101.023804, 78.0], [103.003502, 109.0], [108.045197, 17.0], [111.008797, 18.0], [113.024399, 293.0], [115.003601, 24.0], [120.045601, 49.0], [124.016098, 16.0], [131.035202, 72.0], [132.045593, 75.0], [133.014496, 24.0], [139.040298, 24.0], [144.046494, 14.0], [146.024704, 48.0], [147.032593, 46.0], [148.040894, 90.0], [150.055405, 23.0], [157.014099, 20.0], [160.040695, 132.0], [163.141602, 12.0], [172.041397, 12.0], [174.055695, 16.0], [175.024704, 19.0], [193.035202, 325.0], [218.996597, 43.0], [288.09671, 16.0], [307.092102, 13.0], [324.072815, 999.0], [324.114288, 60.0], [325.075714, 138.0], [634.949585, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-6H-benzo[c]chromen-6-one (delta mass: 79.9575 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC25_MSMS_200_400:scan:128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328848", "EXTRACTSCAN": "7309", "SCANS": "7309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0590000000-0d1f5a19891df738bfe7"}, "peaks": [[54.688202, 14.0], [60.514599, 11.0], [62.075699, 12.0], [65.003098, 29.0], [66.670601, 11.0], [70.472801, 11.0], [99.926102, 17.0], [101.039398, 20.0], [112.886597, 10.0], [113.039299, 18.0], [117.034897, 95.0], [133.570602, 12.0], [138.047806, 25.0], [139.055405, 192.0], [140.058502, 19.0], [141.0345, 64.0], [145.092804, 11.0], [149.273193, 13.0], [167.050598, 137.0], [169.029694, 23.0], [176.627502, 13.0], [211.040207, 999.0], [212.043701, 138.0], [221.218201, 12.0], [221.242905, 12.0], [248.3694, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080952:Person14_plasma_youth_NEG:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328849", "EXTRACTSCAN": "7310", "SCANS": "7310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-09bfccc07d93fd7fb65a"}, "peaks": [[64.483803, 11.0], [72.993401, 11.0], [72.993797, 12.0], [109.905998, 18.0], [109.906898, 29.0], [109.9077, 32.0], [109.9086, 24.0], [109.9095, 11.0], [116.048698, 37.0], [116.049599, 76.0], [116.050598, 101.0], [116.051498, 96.0], [116.052498, 63.0], [116.053398, 26.0], [128.050797, 10.0], [130.064499, 15.0], [130.065598, 23.0], [130.066803, 25.0], [130.067902, 19.0], [142.061996, 12.0], [142.063293, 67.0], [142.064499, 149.0], [142.065796, 209.0], [142.067093, 205.0], [142.068405, 140.0], [142.069702, 61.0], [142.070908, 12.0], [158.055099, 16.0], [158.056595, 153.0], [158.058105, 462.0], [158.059601, 823.0], [158.061096, 999.0], [158.062607, 855.0], [158.064102, 500.0], [158.065598, 171.0], [158.067093, 13.0], [160.074997, 12.0], [160.076599, 16.0], [160.078094, 16.0], [160.079605, 11.0], [197.270294, 11.0], [197.2724, 22.0], [197.274506, 29.0], [197.276596, 26.0], [197.278702, 16.0], [204.063599, 13.0], [204.065796, 16.0], [204.067993, 15.0], [204.070206, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 338.0998 Da; putative annotation: N/A; putative formula: C13H20N6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:1764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328850", "EXTRACTSCAN": "7311", "SCANS": "7311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-2900040000-29e65aa372e889f5b5c1"}, "peaks": [[57.033901, 45.0], [65.002701, 136.0], [70.9328, 24.0], [73.722397, 27.0], [76.177399, 31.0], [83.013496, 128.0], [93.437897, 26.0], [95.401299, 32.0], [97.029404, 35.0], [107.014, 182.0], [121.029198, 39.0], [125.024498, 358.0], [131.013702, 31.0], [132.022202, 37.0], [134.037506, 63.0], [149.996506, 38.0], [151.003906, 768.0], [160.0168, 183.0], [168.006607, 41.0], [169.014206, 121.0], [175.003998, 52.0], [175.039703, 100.0], [193.014801, 40.0], [279.232086, 48.0], [284.927185, 30.0], [319.580994, 29.0], [507.114899, 999.0], [507.268005, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 132.0553 Da; putative annotation: N/A; putative formula: C5H4N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Lo.pe._2-A,1_01_16840:scan:144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328851", "EXTRACTSCAN": "7312", "SCANS": "7312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1920000000-fe08db9724fe50c1bfad"}, "peaks": [[73.037598, 92.0], [74.985001, 104.0], [76.245598, 57.0], [91.422401, 55.0], [96.961601, 72.0], [101.972, 87.0], [103.092499, 77.0], [107.575203, 117.0], [117.022903, 87.0], [135.029404, 999.0], [166.435593, 65.0], [176.062607, 102.0], [182.706497, 65.0], [189.828903, 92.0], [195.113007, 75.0], [221.544907, 50.0], [223.079895, 117.0], [231.126205, 114.0], [234.985397, 107.0], [266.09729, 72.0], [267.066406, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_092:scan:531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328852", "EXTRACTSCAN": "7313", "SCANS": "7313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9010000000-72f8a9e206240ac52557"}, "peaks": [[57.034, 149.0], [59.012901, 159.0], [59.588299, 137.0], [71.013298, 162.0], [72.991798, 218.0], [85.027496, 150.0], [87.007301, 999.0], [96.959702, 148.0], [231.471893, 142.0], [254.5056, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:4 (delta mass: 164.4001 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1049.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6083:QExHF_NM_MSC_D0_control_00606:scan:3308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328853", "EXTRACTSCAN": "7314", "SCANS": "7314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0142110090-265144e140fdf31d201c"}, "peaks": [[152.995697, 59.0], [158.658005, 15.0], [170.9095, 13.0], [181.965897, 62.0], [181.992096, 15.0], [187.239899, 14.0], [207.021698, 15.0], [217.201599, 13.0], [223.001205, 59.0], [232.273499, 14.0], [236.442902, 15.0], [237.770096, 13.0], [241.011902, 155.0], [255.232193, 22.0], [262.992798, 21.0], [265.740387, 13.0], [281.049408, 13.0], [281.248505, 34.0], [283.264099, 144.0], [303.169891, 56.0], [303.23291, 214.0], [304.236389, 38.0], [315.048401, 43.0], [316.438202, 15.0], [415.970795, 15.0], [419.256989, 102.0], [439.224792, 21.0], [556.12677, 15.0], [581.309387, 164.0], [601.279114, 34.0], [745.921509, 16.0], [795.637878, 52.0], [827.866821, 15.0], [829.487305, 15.0], [885.549316, 999.0], [886.552917, 122.0], [909.546021, 15.0], [1041.854126, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ingliforib (delta mass: 135.9755 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "592.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_499:scan:7049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328854", "EXTRACTSCAN": "7315", "SCANS": "7315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-2808900000-96330989677c8c660b87"}, "peaks": [[50.303902, 44.0], [50.757702, 38.0], [56.614799, 43.0], [66.613403, 56.0], [68.399902, 40.0], [71.114502, 49.0], [112.571701, 53.0], [117.736504, 42.0], [135.014801, 44.0], [144.357803, 44.0], [146.509201, 43.0], [156.161697, 40.0], [188.270493, 49.0], [193.017807, 677.0], [195.813705, 45.0], [244.577606, 48.0], [295.066315, 54.0], [325.075287, 947.0], [347.060699, 58.0], [353.070801, 69.0], [456.132904, 999.0], [456.191315, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 82.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S040:scan:16318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328855", "EXTRACTSCAN": "7316", "SCANS": "7316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0890000000-2bd46d3ebe3dde56bfba"}, "peaks": [[121.029198, 57.0], [122.035202, 374.0], [137.062805, 642.0], [138.064804, 155.0], [157.122406, 65.0], [173.052094, 137.0], [196.997894, 147.0], [213.161301, 114.0], [217.016693, 999.0], [217.043198, 78.0], [217.091599, 115.0], [217.144501, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100690 Procyanidin B2|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin (delta mass: 62.9963 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "640.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:3131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328856", "EXTRACTSCAN": "7317", "SCANS": "7317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1930300000-3ce9ba12b38eec032a42"}, "peaks": [[57.034, 138.0], [61.987801, 313.0], [83.013397, 49.0], [95.050003, 50.0], [97.029404, 51.0], [109.029503, 401.0], [121.0299, 44.0], [123.045403, 201.0], [125.024498, 999.0], [133.029495, 80.0], [135.045593, 56.0], [137.024597, 266.0], [139.040497, 43.0], [149.024399, 122.0], [151.0401, 205.0], [153.019501, 110.0], [161.024704, 360.0], [161.060898, 83.0], [163.040405, 42.0], [164.012695, 38.0], [165.019501, 43.0], [175.039703, 120.0], [177.018799, 88.0], [179.035995, 45.0], [187.039795, 129.0], [188.048096, 42.0], [201.056, 46.0], [203.034698, 34.0], [203.071396, 150.0], [205.014496, 50.0], [205.050201, 50.0], [215.036102, 36.0], [217.050598, 35.0], [221.082306, 47.0], [227.0728, 33.0], [229.050797, 52.0], [245.045303, 52.0], [245.081802, 77.0], [255.030502, 120.0], [256.037506, 60.0], [281.045197, 43.0], [287.056305, 104.0], [289.072205, 442.0], [299.055389, 74.0], [407.078003, 485.0], [425.087708, 499.0], [451.104889, 199.0], [477.104095, 49.0], [478.107788, 77.0], [577.134888, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 255.0913 Da; putative annotation: N/A; putative formula: C16H9N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-3-E150_IR002__096:scan:4671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328857", "EXTRACTSCAN": "7318", "SCANS": "7318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9100000000-241450464278e6a0647e"}, "peaks": [[57.997002, 99.0], [59.0121, 999.0], [61.016201, 158.0], [64.743202, 115.0], [69.759903, 94.0], [71.0121, 803.0], [72.015404, 173.0], [72.8666, 87.0], [73.016296, 156.0], [85.028, 107.0], [89.022697, 496.0], [90.151497, 93.0], [91.0271, 137.0], [91.556801, 94.0], [97.830597, 112.0], [101.022598, 210.0], [102.025902, 117.0], [113.022301, 154.0], [122.614098, 112.0], [151.939697, 123.0], [215.334106, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 114.0321 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:3210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328858", "EXTRACTSCAN": "7319", "SCANS": "7319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-8961000000-f017ff35ae13fac6f8da"}, "peaks": [[55.017601, 12.0], [57.033199, 43.0], [59.009701, 13.0], [59.012501, 263.0], [71.012497, 179.0], [72.9916, 80.0], [73.001099, 12.0], [73.028099, 29.0], [75.007401, 95.0], [75.306099, 13.0], [83.012497, 19.0], [85.028, 323.0], [87.007202, 82.0], [89.023003, 61.0], [95.012398, 75.0], [97.028198, 52.0], [99.007401, 129.0], [101.023102, 15.0], [103.002403, 64.0], [109.028099, 35.0], [111.006897, 21.0], [113.023003, 321.0], [115.002197, 48.0], [117.017998, 48.0], [121.184402, 15.0], [122.035797, 100.0], [124.015198, 18.0], [129.017807, 27.0], [137.022705, 22.0], [144.045395, 15.0], [147.043304, 14.0], [149.059906, 19.0], [154.025604, 17.0], [161.059692, 35.0], [163.075394, 542.0], [175.024094, 50.0], [189.054794, 79.0], [193.0354, 27.0], [206.057602, 20.0], [207.049301, 20.0], [207.065598, 999.0], [256.576508, 16.0], [383.097595, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:2444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328859", "EXTRACTSCAN": "7320", "SCANS": "7320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0910000000-577b4f149d49463191db"}, "peaks": [[65.003197, 14.0], [83.013802, 31.0], [95.013901, 26.0], [97.029503, 14.0], [123.008904, 24.0], [124.016602, 37.0], [138.032303, 221.0], [139.0401, 19.0], [147.922806, 11.0], [149.996002, 12.0], [151.003693, 18.0], [165.019394, 54.0], [166.027206, 671.0], [166.039795, 12.0], [181.050705, 999.0], [181.059601, 18.0], [181.065201, 19.0], [202.078796, 148.0], [202.095993, 34.0], [202.100601, 21.0], [269.081909, 24.0], [287.09259, 32.0], [287.223297, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU095253 4-Hydroxy-3-methoxybenzaldehyde|Vanillin (delta mass: 87.9794 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:3651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328860", "EXTRACTSCAN": "7321", "SCANS": "7321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4890000000-2526d54322021a820f93"}, "peaks": [[53.896, 26.0], [57.033298, 24.0], [63.5159, 25.0], [68.997002, 35.0], [69.033203, 31.0], [76.499603, 23.0], [83.012703, 43.0], [91.0177, 46.0], [92.025398, 112.0], [93.033501, 44.0], [94.028297, 54.0], [95.012497, 190.0], [95.031998, 33.0], [95.602798, 23.0], [97.064499, 24.0], [97.626701, 24.0], [108.0205, 192.0], [111.045898, 26.0], [123.007401, 46.0], [136.015198, 366.0], [151.038895, 493.0], [153.055099, 25.0], [177.126999, 52.0], [195.0289, 74.0], [195.064194, 44.0], [195.102005, 59.0], [195.138306, 32.0], [221.007996, 65.0], [221.117203, 67.0], [225.734299, 23.0], [239.019394, 999.0], [239.091904, 113.0], [239.128906, 214.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 387.1252 Da; putative annotation: N/A; putative formula: C19H21N3O4S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328861", "EXTRACTSCAN": "7322", "SCANS": "7322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-b04a4d4f412c9549a955"}, "peaks": [[54.993, 22.0], [57.115101, 19.0], [63.413502, 21.0], [69.190102, 25.0], [71.012398, 69.0], [78.719101, 21.0], [79.737503, 29.0], [83.026299, 24.0], [89.023003, 107.0], [101.023201, 135.0], [112.422203, 24.0], [113.023102, 69.0], [119.0336, 54.0], [121.028297, 38.0], [123.044197, 251.0], [124.047501, 29.0], [126.954498, 23.0], [139.002396, 29.0], [149.022903, 74.0], [151.039093, 999.0], [152.042297, 182.0], [179.056107, 25.0], [185.117493, 42.0], [223.060898, 95.0], [224.067505, 29.0], [323.075897, 25.0], [394.121887, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 168.0702 Da; putative annotation: N/A; putative formula: C9H13OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:4111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328862", "EXTRACTSCAN": "7323", "SCANS": "7323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6910000000-1cb472361c00bceeba84"}, "peaks": [[59.0126, 581.0], [71.009003, 60.0], [71.012604, 871.0], [72.991798, 263.0], [73.028198, 224.0], [78.957703, 284.0], [83.012398, 142.0], [85.028297, 433.0], [87.007401, 139.0], [88.038803, 77.0], [89.023201, 869.0], [91.798302, 205.0], [96.9589, 98.0], [96.9683, 191.0], [97.028099, 64.0], [99.007599, 339.0], [101.0168, 65.0], [101.023201, 875.0], [109.028297, 125.0], [113.0233, 727.0], [116.070503, 61.0], [119.033897, 367.0], [123.0439, 63.0], [134.035797, 54.0], [135.044098, 999.0], [137.023102, 93.0], [143.033905, 228.0], [149.096207, 802.0], [159.029404, 55.0], [160.0401, 108.0], [161.023193, 197.0], [161.044601, 633.0], [179.034393, 319.0], [179.055206, 63.0], [183.139496, 59.0], [186.137604, 52.0], [197.044601, 359.0], [239.072403, 74.0], [241.086807, 101.0], [253.050293, 93.0], [254.054794, 129.0], [267.06601, 102.0], [270.969208, 97.0], [291.951904, 53.0], [296.947205, 106.0], [310.963715, 90.0], [314.956299, 85.0], [323.097504, 254.0], [347.187195, 66.0], [408.406097, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 338.1718 Da; putative annotation: N/A; putative formula: C22H28O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328863", "EXTRACTSCAN": "7324", "SCANS": "7324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4t-7921000000-a49c0ba69ddbbcb7d849"}, "peaks": [[59.012501, 521.0], [71.012398, 709.0], [72.991699, 39.0], [73.028099, 239.0], [83.012199, 42.0], [85.028099, 214.0], [89.023003, 836.0], [91.799004, 61.0], [95.012497, 38.0], [99.007301, 999.0], [101.023003, 441.0], [113.023102, 517.0], [118.964996, 65.0], [119.0336, 155.0], [131.033707, 116.0], [134.035995, 131.0], [135.043503, 45.0], [138.067703, 38.0], [139.075104, 47.0], [149.044296, 114.0], [149.058807, 81.0], [151.0755, 113.0], [152.083099, 364.0], [153.090897, 467.0], [160.015503, 131.0], [161.044403, 245.0], [175.039001, 494.0], [176.045197, 67.0], [179.0336, 44.0], [191.055099, 176.0], [191.070801, 144.0], [193.049606, 410.0], [205.122498, 439.0], [207.065903, 53.0], [219.065506, 53.0], [223.133102, 75.0], [225.007599, 45.0], [235.060593, 288.0], [237.078705, 72.0], [263.059814, 169.0], [265.071899, 70.0], [291.054504, 75.0], [295.081696, 125.0], [305.070007, 324.0], [306.073792, 36.0], [309.065613, 54.0], [365.090698, 40.0], [397.115509, 69.0], [471.116608, 66.0], [517.228882, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 536.132 Da; putative annotation: N/A; putative formula: C28H24O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328864", "EXTRACTSCAN": "7325", "SCANS": "7325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0900000000-48e5407db1712958f6f1"}, "peaks": [[59.012402, 21.0], [71.0121, 31.0], [72.991699, 156.0], [89.022903, 28.0], [91.802399, 28.0], [93.033302, 21.0], [101.022697, 43.0], [108.020103, 220.0], [109.028, 229.0], [123.007301, 23.0], [123.043602, 37.0], [133.028702, 79.0], [134.035599, 62.0], [135.007706, 23.0], [135.0439, 342.0], [136.046997, 24.0], [137.022903, 44.0], [149.024002, 21.0], [151.038803, 59.0], [152.010193, 999.0], [153.018204, 372.0], [160.015305, 152.0], [161.009399, 31.0], [161.023193, 741.0], [161.043503, 21.0], [162.026398, 23.0], [163.038498, 44.0], [165.018295, 22.0], [175.038895, 411.0], [177.018005, 30.0], [178.025696, 32.0], [179.033798, 213.0], [193.049606, 93.0], [197.044601, 135.0], [221.044205, 28.0], [243.066498, 21.0], [267.066895, 23.0], [269.044891, 28.0], [285.040405, 54.0], [285.076111, 33.0], [295.059387, 29.0], [300.027191, 21.0], [300.653503, 21.0], [315.072113, 267.0], [323.077087, 61.0], [491.119202, 407.0], [492.119812, 38.0], [589.112671, 26.0], [670.095276, 27.0], [737.010498, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.0834 Da; putative annotation: N/A; putative formula: C6H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328865", "EXTRACTSCAN": "7326", "SCANS": "7326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9600000000-e4686c3c873fc0532b4c"}, "peaks": [[59.012501, 687.0], [65.445602, 147.0], [69.633102, 101.0], [71.012398, 999.0], [85.028198, 244.0], [87.008003, 103.0], [87.935898, 114.0], [89.023003, 566.0], [99.0075, 141.0], [101.023201, 622.0], [111.007797, 138.0], [113.022598, 224.0], [127.965401, 135.0], [133.085907, 238.0], [136.931305, 243.0], [164.926407, 275.0], [173.970596, 138.0], [181.819199, 147.0], [230.186005, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 62.9959 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_104NEG:scan:2965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328866", "EXTRACTSCAN": "7327", "SCANS": "7327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9250000000-cc9d98becb8a3d67ff56"}, "peaks": [[61.988602, 999.0], [83.025497, 16.0], [93.035103, 125.0], [99.986702, 15.0], [120.045998, 10.0], [129.013596, 217.0], [133.030502, 22.0], [146.062195, 13.0], [163.023102, 13.0], [172.041306, 28.0], [189.067993, 17.0], [206.029495, 295.0], [223.056198, 430.0], [303.083496, 19.0], [320.109894, 66.0], [364.099792, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 242.1537 Da; putative annotation: N/A; putative formula: C14H18N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:1387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328867", "EXTRACTSCAN": "7328", "SCANS": "7328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9820200000-93b508cf3e54581a4cdd"}, "peaks": [[53.333698, 170.0], [59.014198, 906.0], [71.014198, 999.0], [73.029503, 245.0], [79.456596, 146.0], [80.766602, 142.0], [83.014198, 154.0], [85.0299, 156.0], [89.024902, 949.0], [96.960602, 170.0], [101.025002, 731.0], [102.948898, 294.0], [108.420601, 137.0], [113.025002, 594.0], [131.035904, 286.0], [146.939697, 516.0], [161.046204, 332.0], [170.385895, 166.0], [174.879807, 218.0], [190.928802, 230.0], [191.575302, 162.0], [218.869202, 234.0], [236.881699, 259.0], [280.872986, 220.0], [289.166992, 460.0], [421.079712, 378.0], [421.194702, 585.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 32:1 (delta mass: 521.3467 Da; putative annotation: N/A; putative formula: C28H47N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1209.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_MINUS_NEG:scan:5636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328868", "EXTRACTSCAN": "7329", "SCANS": "7329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090001000-e378065c7afdcc51706f"}, "peaks": [[76.499397, 15.0], [78.959, 22.0], [140.0121, 33.0], [152.995804, 17.0], [196.038101, 19.0], [253.217407, 999.0], [254.222504, 22.0], [255.233002, 328.0], [297.154114, 11.0], [434.269501, 12.0], [452.277802, 34.0], [481.259705, 26.0], [688.492615, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 640.2235 Da; putative annotation: N/A; putative formula: C41H24N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E6_Bell_pepper:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328869", "EXTRACTSCAN": "7330", "SCANS": "7330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-be38c954ef1f05f43414"}, "peaks": [[59.013302, 18.0], [71.0131, 22.0], [89.024498, 23.0], [123.008499, 50.0], [125.024498, 17.0], [138.031799, 219.0], [153.055801, 137.0], [166.998795, 22.0], [182.021301, 270.0], [197.044495, 999.0], [233.066696, 14.0], [293.090607, 41.0], [359.098602, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 210.0645 Da; putative annotation: N/A; putative formula: C10H14N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF17_NEG:scan:1703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328870", "EXTRACTSCAN": "7331", "SCANS": "7331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2910000000-a9eea39497032e04f95d"}, "peaks": [[72.044899, 17.0], [74.024399, 200.0], [84.044998, 58.0], [98.0242, 65.0], [98.778099, 11.0], [104.035004, 54.0], [108.044998, 98.0], [113.885002, 11.0], [116.030602, 10.0], [116.034798, 141.0], [134.6884, 10.0], [146.045303, 999.0], [158.884094, 10.0], [165.066193, 51.0], [171.5345, 10.0], [191.045395, 11.0], [209.0457, 15.0], [209.056107, 207.0], [304.705414, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 134.0574 Da; putative annotation: L-ARABITOL; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-1-E218_IR002__147:scan:4782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328871", "EXTRACTSCAN": "7332", "SCANS": "7332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-9401000000-82e7476a378613372bea"}, "peaks": [[59.012001, 999.0], [67.526703, 75.0], [69.224503, 70.0], [71.0121, 846.0], [75.158302, 85.0], [80.900597, 87.0], [85.027397, 98.0], [89.022697, 378.0], [90.000397, 99.0], [101.022697, 492.0], [113.022301, 193.0], [118.707802, 100.0], [119.033501, 106.0], [151.059296, 356.0], [198.400299, 86.0], [247.548599, 93.0], [313.112213, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 184.1099 Da; putative annotation: SEBACIC ACID; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:7912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328872", "EXTRACTSCAN": "7333", "SCANS": "7333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-3922000000-1837d7454c6b4316db2a"}, "peaks": [[53.613098, 16.0], [53.820599, 16.0], [53.949299, 16.0], [59.0131, 336.0], [69.033997, 22.0], [71.013298, 191.0], [83.013199, 21.0], [85.029099, 37.0], [89.024002, 347.0], [89.941704, 19.0], [91.914703, 49.0], [100.858597, 22.0], [101.0242, 291.0], [107.086502, 91.0], [109.029198, 22.0], [109.102097, 33.0], [113.024399, 111.0], [113.069397, 24.0], [119.034897, 157.0], [121.102097, 33.0], [129.786606, 21.0], [131.034897, 26.0], [133.401093, 24.0], [135.444794, 27.0], [139.112793, 43.0], [151.003403, 135.0], [158.9785, 34.0], [161.6539, 22.0], [169.014297, 22.0], [174.263199, 20.0], [175.039505, 22.0], [176.571198, 23.0], [178.998505, 76.0], [183.096207, 14.0], [183.102402, 999.0], [184.105896, 98.0], [198.230896, 21.0], [201.113007, 240.0], [202.116501, 29.0], [218.022705, 26.0], [218.091293, 20.0], [241.785095, 24.0], [271.023987, 131.0], [273.938293, 23.0], [299.019501, 78.0], [300.026215, 107.0], [320.170288, 23.0], [321.025085, 31.0], [331.045593, 61.0], [363.165588, 475.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 98.0727 Da; putative annotation: 4-METHYLVALERIC ACID; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328873", "EXTRACTSCAN": "7334", "SCANS": "7334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4901000000-13af8e67e94ae35a349e"}, "peaks": [[54.5858, 55.0], [59.012699, 173.0], [64.261703, 63.0], [70.362503, 68.0], [71.012802, 218.0], [73.762299, 70.0], [76.4478, 73.0], [79.3993, 60.0], [85.446098, 60.0], [87.007698, 125.0], [89.0233, 329.0], [93.430397, 55.0], [101.023399, 191.0], [103.240601, 77.0], [106.871902, 56.0], [113.0233, 176.0], [115.075302, 999.0], [115.103699, 68.0], [119.033897, 147.0], [119.445297, 63.0], [120.314697, 60.0], [129.090897, 146.0], [133.409607, 60.0], [143.033905, 80.0], [157.086395, 66.0], [161.044601, 145.0], [172.097397, 81.0], [179.055496, 157.0], [182.853195, 80.0], [216.476196, 91.0], [275.175995, 72.0], [279.168213, 62.0], [303.509888, 101.0], [323.097687, 129.0], [341.109009, 319.0], [439.178894, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 309.0884 Da; putative annotation: Acetaminophen-glucuronide; LC-tDDA; CE20; putative formula: C14H15NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:4477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328874", "EXTRACTSCAN": "7335", "SCANS": "7335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5901000000-d722d5ed54059d4dd066"}, "peaks": [[55.321098, 46.0], [57.034401, 66.0], [59.0135, 999.0], [71.013802, 75.0], [83.013603, 65.0], [85.029099, 173.0], [89.024101, 279.0], [96.028999, 43.0], [100.0401, 845.0], [101.024002, 413.0], [112.808701, 43.0], [113.024101, 253.0], [119.034698, 262.0], [126.756203, 41.0], [150.056, 851.0], [174.955902, 95.0], [308.077911, 265.0], [349.985596, 51.0], [356.057587, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 248.1417 Da; putative annotation: Cyperanic acid; putative formula: C15H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328875", "EXTRACTSCAN": "7336", "SCANS": "7336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zia-5590000000-bb0c3c744a7fb1c09ee5"}, "peaks": [[59.0159, 761.0], [71.016296, 213.0], [85.035599, 266.0], [89.023903, 407.0], [101.0252, 72.0], [113.026604, 345.0], [119.028702, 197.0], [133.066406, 208.0], [149.092697, 440.0], [185.136902, 343.0], [201.122192, 102.0], [203.138702, 999.0], [203.151505, 435.0], [229.121704, 762.0], [247.131699, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 253.1103 Da; putative annotation: N/A; putative formula: C16H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328876", "EXTRACTSCAN": "7337", "SCANS": "7337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-020ff5e5bc4ba4c91875"}, "peaks": [[50.432301, 43.0], [53.675098, 47.0], [54.272701, 37.0], [58.619999, 54.0], [59.0135, 98.0], [59.1912, 53.0], [71.013802, 103.0], [72.992798, 238.0], [74.191803, 60.0], [75.371101, 57.0], [85.029602, 87.0], [89.024498, 113.0], [101.024498, 100.0], [103.003799, 250.0], [113.024597, 403.0], [114.028503, 62.0], [117.9114, 51.0], [122.138901, 56.0], [131.034805, 209.0], [157.014496, 60.0], [175.024002, 108.0], [193.035202, 999.0], [193.051498, 77.0], [270.179901, 75.0], [351.669006, 59.0], [437.76239, 62.0], [446.228088, 73.0], [446.291901, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 185.0089 Da; putative annotation: N/A; putative formula: C3H8NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328877", "EXTRACTSCAN": "7338", "SCANS": "7338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-e131baf1491e5a314674"}, "peaks": [[59.013599, 69.0], [71.013802, 61.0], [72.992996, 131.0], [73.029297, 15.0], [85.029297, 30.0], [89.0243, 116.0], [96.969498, 15.0], [101.024399, 62.0], [103.0037, 92.0], [113.024399, 169.0], [128.035507, 15.0], [129.019302, 27.0], [129.160706, 10.0], [131.034897, 88.0], [133.014008, 38.0], [146.0457, 154.0], [149.045303, 16.0], [152.995697, 11.0], [157.015106, 11.0], [175.024796, 33.0], [193.035294, 999.0], [202.258408, 11.0], [244.014099, 39.0], [248.065094, 12.0], [257.881287, 12.0], [257.993713, 48.0], [378.112701, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 282.1838 Da; putative annotation: N/A; putative formula: C17H30O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328878", "EXTRACTSCAN": "7339", "SCANS": "7339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-7900700000-378d235688ae82f29be1"}, "peaks": [[59.012501, 354.0], [64.924797, 69.0], [67.816498, 387.0], [71.012604, 341.0], [84.391998, 69.0], [87.008202, 70.0], [89.022903, 636.0], [97.005501, 127.0], [101.023003, 352.0], [113.023201, 282.0], [119.033798, 383.0], [131.034103, 75.0], [143.033997, 94.0], [149.044907, 92.0], [161.044403, 297.0], [179.055099, 954.0], [346.531494, 62.0], [410.843994, 70.0], [415.234314, 999.0], [461.239685, 945.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 146.0369 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328879", "EXTRACTSCAN": "7340", "SCANS": "7340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0906100000-510e69d33c16d4add824"}, "peaks": [[67.727501, 30.0], [119.049004, 12.0], [137.0233, 45.0], [145.028397, 20.0], [155.0336, 39.0], [163.038895, 231.0], [173.044495, 999.0], [191.057098, 12.0], [319.082794, 46.0], [337.092987, 860.0], [483.13031, 133.0], [483.235413, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 178.0483 Da; putative annotation: N/A; putative formula: C7H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_4RF11344_NEG:scan:95", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328880", "EXTRACTSCAN": "7341", "SCANS": "7341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-2910000000-156602498ee284df17c0"}, "peaks": [[59.012402, 123.0], [60.244202, 40.0], [68.370102, 150.0], [71.012497, 118.0], [79.468002, 39.0], [85.027901, 63.0], [86.398903, 37.0], [89.023102, 280.0], [101.023102, 79.0], [113.023399, 299.0], [131.033905, 521.0], [135.028107, 50.0], [149.044693, 365.0], [159.552795, 41.0], [161.044296, 121.0], [163.3284, 38.0], [186.642502, 35.0], [191.055496, 999.0], [194.081207, 46.0], [233.066193, 121.0], [281.088196, 81.0], [281.124115, 62.0], [284.955811, 42.0], [327.092102, 89.0], [327.127808, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methylquinolin-4-ol (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:3373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328881", "EXTRACTSCAN": "7342", "SCANS": "7342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2920000000-1a855593634f2300b559"}, "peaks": [[65.0019, 177.0], [65.997101, 62.0], [71.378998, 18.0], [88.814003, 20.0], [90.407097, 18.0], [115.0411, 22.0], [122.023399, 77.0], [142.028305, 28.0], [156.406403, 22.0], [158.059906, 999.0], [158.073105, 34.0], [159.054794, 36.0], [160.0392, 20.0], [170.023605, 49.0], [202.0504, 298.0], [202.115799, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 398.145 Da; putative annotation: N/A; putative formula: C17H18N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328882", "EXTRACTSCAN": "7343", "SCANS": "7343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hki-5923000000-6f9214e513ac553745d4"}, "peaks": [[59.012901, 511.0], [66.221298, 165.0], [67.686401, 171.0], [71.012802, 594.0], [89.023499, 835.0], [101.0233, 667.0], [113.023399, 322.0], [119.002296, 180.0], [119.034203, 259.0], [128.034897, 999.0], [143.034698, 211.0], [146.045502, 200.0], [161.044601, 327.0], [179.056198, 276.0], [221.064896, 184.0], [222.666595, 247.0], [249.894104, 191.0], [263.076385, 195.0], [321.509308, 175.0], [351.129089, 269.0], [363.373413, 173.0], [369.140503, 669.0], [422.879303, 177.0], [531.193787, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 250.1045 Da; putative annotation: N/A; putative formula: C14H20P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:10071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328883", "EXTRACTSCAN": "7344", "SCANS": "7344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-5946000000-46330d3b031a4f39c78c"}, "peaks": [[52.767399, 75.0], [56.023201, 71.0], [59.013199, 250.0], [60.926899, 79.0], [62.367401, 75.0], [64.044403, 79.0], [71.013298, 109.0], [74.884499, 80.0], [75.231102, 87.0], [82.796997, 81.0], [83.049797, 284.0], [89.024002, 149.0], [91.914703, 137.0], [101.060799, 105.0], [106.799896, 92.0], [109.029503, 125.0], [112.985603, 342.0], [113.024399, 125.0], [121.029602, 349.0], [125.024597, 97.0], [147.045502, 131.0], [149.921402, 90.0], [156.1586, 101.0], [169.014008, 627.0], [179.071396, 166.0], [195.798706, 93.0], [205.086594, 902.0], [206.090698, 193.0], [300.99881, 99.0], [327.123688, 999.0], [328.127502, 407.0], [369.228302, 211.0], [480.070709, 91.0], [503.970398, 103.0], [534.345215, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Biopterin; LC-tDDA; CE10 (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_E5_n:scan:22", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328884", "EXTRACTSCAN": "7345", "SCANS": "7345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-f4be01e5c3283ec31610"}, "peaks": [[122.034798, 14.0], [146.960098, 31.0], [147.030106, 36.0], [150.0298, 14.0], [162.041107, 16.0], [174.955307, 60.0], [190.036102, 20.0], [192.052002, 999.0], [236.078796, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asn-Gly (delta mass: 44.0252 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL2:scan:2548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328885", "EXTRACTSCAN": "7346", "SCANS": "7346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6900000000-cd3414e27b5ba54bd1f7"}, "peaks": [[56.0145, 32.0], [58.029598, 105.0], [70.030098, 116.0], [74.024803, 999.0], [84.010597, 68.0], [85.039803, 513.0], [95.025703, 83.0], [98.025597, 390.0], [99.056099, 42.0], [109.039497, 33.0], [110.0242, 101.0], [111.018898, 79.0], [113.0355, 912.0], [118.0569, 116.0], [126.066597, 72.0], [127.053101, 396.0], [131.044098, 122.0], [154.015106, 317.0], [170.061401, 139.0], [171.041306, 697.0], [188.066498, 336.0], [232.102203, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 300.2089 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:6011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328886", "EXTRACTSCAN": "7347", "SCANS": "7347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9030300000-2368e9bb335d7281c1e0"}, "peaks": [[57.033199, 76.0], [59.0126, 729.0], [59.8951, 67.0], [69.674004, 354.0], [71.012604, 536.0], [72.991798, 109.0], [74.864098, 66.0], [75.007599, 314.0], [76.592499, 60.0], [78.957497, 209.0], [85.028099, 150.0], [89.022903, 241.0], [96.780296, 137.0], [99.0075, 154.0], [129.017395, 117.0], [152.995804, 72.0], [209.509293, 70.0], [215.863098, 66.0], [218.6763, 64.0], [255.210907, 95.0], [299.201996, 999.0], [305.211914, 176.0], [330.357086, 77.0], [425.246399, 67.0], [449.208496, 285.0], [449.254791, 742.0], [449.326904, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 164.0605 Da; putative annotation: N/A; putative formula: C6H13O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328887", "EXTRACTSCAN": "7348", "SCANS": "7348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rr9-9610000000-48fcd90b5daf80e28d89"}, "peaks": [[55.018902, 50.0], [57.034599, 28.0], [58.0061, 70.0], [59.0051, 12.0], [59.013901, 999.0], [59.021, 13.0], [71.014, 706.0], [71.023201, 13.0], [72.993202, 107.0], [73.029701, 49.0], [83.013901, 45.0], [85.029602, 152.0], [87.008904, 50.0], [89.024597, 700.0], [91.040298, 84.0], [95.014, 46.0], [99.008904, 19.0], [101.024498, 517.0], [113.024498, 250.0], [114.056198, 309.0], [116.0718, 336.0], [119.035103, 338.0], [124.040604, 47.0], [125.024399, 11.0], [131.035095, 37.0], [143.035095, 74.0], [149.045502, 29.0], [161.045303, 69.0], [179.050598, 116.0], [212.834106, 14.0], [253.060806, 355.0], [253.086594, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.071 Da; putative annotation: N/A; putative formula: C26H18N2O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328888", "EXTRACTSCAN": "7349", "SCANS": "7349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0770-9601000000-74c6460cc4688dbe15d1"}, "peaks": [[52.3186, 27.0], [55.018902, 53.0], [57.034599, 74.0], [58.0061, 49.0], [59.013901, 648.0], [69.034798, 29.0], [70.258598, 29.0], [71.014, 999.0], [72.993103, 104.0], [85.029602, 295.0], [87.008904, 55.0], [89.024498, 556.0], [95.014099, 94.0], [95.838997, 29.0], [101.024399, 390.0], [113.024399, 657.0], [119.035004, 125.0], [143.035095, 134.0], [149.044296, 37.0], [161.045395, 348.0], [179.050797, 664.0], [221.046906, 43.0], [233.041199, 37.0], [323.053497, 245.0], [341.062592, 119.0], [395.063293, 55.0], [485.082397, 240.0], [499.658112, 36.0], [665.128418, 239.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:102040\"\" (delta mass: 148.0919 Da; putative annotation: N/A; putative formula: C10H12O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T3-3-E229_IR002__099:scan:630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328889", "EXTRACTSCAN": "7350", "SCANS": "7350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-5901000000-599e12f2c60fd43b68b7"}, "peaks": [[91.017197, 23.0], [96.958504, 806.0], [108.019897, 40.0], [123.043602, 226.0], [125.034103, 25.0], [152.010101, 36.0], [167.033707, 999.0], [315.127289, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 312.0845 Da; putative annotation: N/A; putative formula: C14H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E11_Hand_swab_pre_Bell_pepper:scan:1128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328890", "EXTRACTSCAN": "7351", "SCANS": "7351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxv-0901000000-c1311d8aa9de3f93f910"}, "peaks": [[59.013199, 35.0], [71.013, 123.0], [73.029198, 32.0], [81.034401, 30.0], [83.013298, 55.0], [85.029602, 33.0], [87.008301, 37.0], [95.013496, 42.0], [101.024002, 76.0], [108.021004, 50.0], [109.029297, 140.0], [111.008797, 47.0], [113.0243, 63.0], [121.0289, 96.0], [122.037598, 57.0], [123.0093, 141.0], [123.045403, 102.0], [125.0243, 44.0], [127.0047, 43.0], [136.988602, 40.0], [137.024506, 339.0], [138.0327, 158.0], [139.003494, 58.0], [139.0401, 36.0], [151.004105, 57.0], [152.011795, 116.0], [152.047195, 807.0], [153.019302, 219.0], [153.055206, 219.0], [154.028595, 31.0], [155.0354, 49.0], [166.028702, 34.0], [166.998001, 138.0], [167.034897, 306.0], [167.071701, 881.0], [174.956894, 41.0], [181.013702, 197.0], [182.022705, 594.0], [183.030502, 183.0], [196.036896, 75.0], [197.046097, 999.0], [211.062897, 43.0], [225.041901, 33.0], [297.059387, 205.0], [311.076111, 175.0], [326.064697, 93.0], [327.075104, 37.0], [341.085114, 748.0], [494.143005, 31.0], [509.167999, 523.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 522.1378 Da; putative annotation: N/A; putative formula: C27H27N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC99:scan:402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328891", "EXTRACTSCAN": "7352", "SCANS": "7352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9786100003-2deb7ee8d61984131bb9"}, "peaks": [[71.012199, 452.0], [73.027702, 31.0], [73.268799, 19.0], [73.853897, 19.0], [85.028, 84.0], [87.007401, 48.0], [89.022797, 404.0], [91.907097, 159.0], [94.073502, 18.0], [97.028099, 34.0], [101.023102, 418.0], [109.929298, 28.0], [113.023102, 292.0], [113.926598, 33.0], [119.033501, 187.0], [120.590401, 22.0], [125.023102, 103.0], [131.033096, 37.0], [143.033905, 215.0], [153.792404, 21.0], [156.071396, 22.0], [159.030106, 23.0], [161.044495, 118.0], [175.755402, 25.0], [179.055405, 178.0], [217.893402, 22.0], [221.046097, 42.0], [221.066498, 855.0], [229.441696, 22.0], [249.061707, 999.0], [263.077789, 30.0], [300.485199, 21.0], [323.098602, 898.0], [324.10321, 28.0], [341.109192, 421.0], [370.012909, 32.0], [383.119812, 224.0], [411.115387, 47.0], [485.151093, 283.0], [486.15741, 28.0], [503.160706, 48.0], [545.173096, 120.0], [665.218018, 134.0], [989.320679, 761.0], [990.323486, 131.0], [1025.296875, 890.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 229.0954 Da; putative annotation: N/A; putative formula: C10H15NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:28:scan:3580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328892", "EXTRACTSCAN": "7353", "SCANS": "7353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-4930000000-8a7c1362d6162b3a9e61"}, "peaks": [[71.991402, 57.0], [72.0457, 54.0], [74.007301, 847.0], [81.562897, 11.0], [81.652603, 13.0], [82.030403, 144.0], [82.066704, 17.0], [82.992897, 12.0], [85.309799, 14.0], [87.300697, 14.0], [98.025703, 63.0], [99.009697, 183.0], [104.526398, 14.0], [112.114799, 21.0], [113.098602, 28.0], [130.088196, 14.0], [138.092606, 18.0], [140.1082, 933.0], [166.085999, 321.0], [171.058197, 62.0], [184.096207, 587.0], [192.047302, 976.0], [205.948807, 12.0], [228.007599, 16.0], [228.087097, 999.0], [289.102203, 55.0], [333.093994, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 716.2129 Da; putative annotation: N/A; putative formula: C50H29N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328893", "EXTRACTSCAN": "7354", "SCANS": "7354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h50-6910000000-0c2f6d5c7ecc6df1bf74"}, "peaks": [[69.033096, 17.0], [71.012398, 537.0], [72.991402, 34.0], [73.028, 105.0], [81.033096, 19.0], [83.012497, 62.0], [85.028099, 186.0], [87.007202, 118.0], [87.137802, 14.0], [89.023003, 999.0], [95.012299, 36.0], [97.027901, 50.0], [99.007401, 65.0], [101.016098, 24.0], [101.023003, 796.0], [101.029999, 19.0], [113.023003, 610.0], [119.024902, 18.0], [119.0336, 480.0], [119.042503, 14.0], [125.023102, 195.0], [127.038696, 14.0], [131.033798, 87.0], [139.0392, 21.0], [141.018005, 19.0], [143.033707, 149.0], [149.044006, 38.0], [161.044403, 225.0], [179.054993, 453.0], [185.045898, 24.0], [193.070908, 71.0], [203.054993, 24.0], [221.065903, 512.0], [222.068802, 13.0], [245.066605, 23.0], [249.061096, 14.0], [263.076111, 50.0], [300.710907, 14.0], [305.088989, 16.0], [337.114502, 18.0], [355.124512, 95.0], [383.119385, 161.0], [384.120087, 14.0], [407.118591, 18.0], [499.168701, 23.0], [517.177979, 76.0], [661.216614, 15.0], [679.232422, 24.0], [736.579529, 24.0], [841.279175, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanine (delta mass: 451.1117 Da; putative annotation: N/A; putative formula: C20H21NO11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_7_T10_NEG:scan:4620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328894", "EXTRACTSCAN": "7355", "SCANS": "7355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0930000000-4ae722b0e8299340c046"}, "peaks": [[66.008499, 33.0], [66.009003, 47.0], [66.009499, 49.0], [66.010002, 36.0], [83.791397, 27.0], [107.035004, 37.0], [107.036102, 47.0], [107.037102, 42.0], [108.018402, 70.0], [108.019501, 114.0], [108.020599, 126.0], [108.021599, 86.0], [108.022697, 44.0], [126.027199, 45.0], [126.028603, 105.0], [126.0299, 170.0], [126.031303, 184.0], [126.0326, 127.0], [126.033897, 68.0], [133.010696, 48.0], [133.012207, 195.0], [133.013596, 381.0], [133.015106, 556.0], [133.016495, 496.0], [133.018005, 302.0], [133.019501, 124.0], [133.020905, 33.0], [150.036102, 83.0], [150.037903, 324.0], [150.039597, 655.0], [150.041397, 999.0], [150.043106, 962.0], [150.0448, 610.0], [150.0466, 286.0], [150.048294, 80.0], [182.231293, 31.0], [182.233597, 30.0], [192.827805, 30.0], [235.486298, 27.0], [282.0672, 27.0], [282.071686, 145.0], [282.076202, 376.0], [282.080688, 625.0], [282.085205, 725.0], [282.089691, 515.0], [282.094208, 282.0], [282.098694, 90.0], [318.061188, 33.0], [318.066589, 33.0], [393.276794, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 617.6138 Da; putative annotation: N/A; putative formula: C40H80N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:30819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328895", "EXTRACTSCAN": "7356", "SCANS": "7356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5j-9421002300-c1d45bfcd49c1c7a1433"}, "peaks": [[58.0191, 47.0], [59.014, 999.0], [59.0158, 82.0], [71.014, 430.0], [78.956299, 38.0], [78.959396, 134.0], [83.427597, 37.0], [85.0298, 89.0], [89.024696, 507.0], [96.970001, 50.0], [101.024696, 411.0], [113.024803, 148.0], [119.035301, 228.0], [141.017395, 210.0], [152.996597, 69.0], [161.838394, 39.0], [171.101593, 36.0], [179.056503, 57.0], [203.505798, 39.0], [214.860107, 36.0], [227.421402, 43.0], [281.249786, 171.0], [282.253113, 143.0], [295.264709, 204.0], [311.297089, 63.0], [322.3125, 62.0], [336.328613, 190.0], [586.592896, 73.0], [634.615784, 590.0], [714.518188, 120.0], [796.581177, 59.0], [796.671082, 650.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 445.1374 Da; putative annotation: N/A; putative formula: C22H23NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_H:scan:689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328896", "EXTRACTSCAN": "7357", "SCANS": "7357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2901000000-ce65342515641009d3c1"}, "peaks": [[57.033901, 23.0], [59.013199, 110.0], [71.013298, 63.0], [72.9925, 14.0], [75.008301, 74.0], [85.029099, 308.0], [87.008499, 26.0], [89.024002, 14.0], [95.013603, 139.0], [99.008598, 94.0], [103.003601, 71.0], [113.024498, 999.0], [114.027702, 37.0], [115.003601, 28.0], [117.019203, 45.0], [121.029503, 61.0], [122.032898, 13.0], [129.019501, 37.0], [157.014496, 12.0], [160.040405, 936.0], [161.044006, 40.0], [162.0233, 13.0], [162.055893, 31.0], [175.024902, 344.0], [176.016693, 41.0], [242.013199, 70.0], [256.065704, 22.0], [283.082092, 47.0], [336.072998, 340.0], [337.077209, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-7-methoxyquinoline-3-carbaldehyde (delta mass: 18.013 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_B:scan:449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328897", "EXTRACTSCAN": "7358", "SCANS": "7358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-86a0a72464b1056307e6"}, "peaks": [[119.015701, 52.0], [174.058304, 88.0], [192.069199, 45.0], [202.053696, 999.0], [203.055603, 55.0], [219.175095, 180.0], [220.064102, 23.0], [220.178497, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 301.1683 Da; putative annotation: N/A; putative formula: C11H23N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_101NEG:scan:5544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328898", "EXTRACTSCAN": "7359", "SCANS": "7359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-5912300000-5321b36f13ff8febc5fb"}, "peaks": [[71.014099, 56.0], [75.009102, 36.0], [85.0299, 459.0], [87.009201, 28.0], [89.024803, 19.0], [95.014397, 214.0], [99.0093, 159.0], [103.004204, 59.0], [111.0093, 10.0], [113.025002, 999.0], [115.004402, 24.0], [117.019897, 49.0], [129.020096, 41.0], [157.015198, 24.0], [175.025894, 249.0], [181.103394, 16.0], [196.090607, 40.0], [197.098495, 13.0], [211.114197, 193.0], [241.148804, 29.0], [254.156998, 29.0], [256.172607, 69.0], [300.162598, 348.0], [440.133209, 11.0], [476.196106, 478.0], [476.296112, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 402.168 Da; putative annotation: N/A; putative formula: C22H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098439_n:scan:939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328899", "EXTRACTSCAN": "7360", "SCANS": "7360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2l-9512200000-8a54de933013edc003b4"}, "peaks": [[52.737202, 54.0], [53.3255, 43.0], [59.0098, 81.0], [59.012299, 999.0], [64.141197, 49.0], [71.012199, 796.0], [77.476501, 58.0], [85.027802, 174.0], [87.007103, 62.0], [89.022903, 900.0], [101.022797, 167.0], [113.0233, 139.0], [125.022697, 119.0], [131.033096, 66.0], [138.030899, 82.0], [139.036606, 62.0], [148.266998, 61.0], [149.044601, 104.0], [153.054504, 236.0], [154.025497, 83.0], [165.054504, 179.0], [193.049805, 378.0], [195.065796, 114.0], [203.069397, 72.0], [208.059296, 109.0], [211.060699, 139.0], [217.0504, 76.0], [234.995697, 56.0], [293.087585, 180.0], [338.07959, 68.0], [341.102295, 109.0], [342.093597, 65.0], [369.096405, 75.0], [371.113403, 170.0], [373.13031, 151.0], [389.125702, 77.0], [401.123596, 238.0], [404.145905, 131.0], [419.171387, 360.0], [542.342224, 80.0], [551.210327, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 290.0617 Da; putative annotation: N/A; putative formula: C8H14N6O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:12625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328900", "EXTRACTSCAN": "7361", "SCANS": "7361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-5910200000-3d00fec4bc9502641870"}, "peaks": [[52.9869, 47.0], [59.013901, 289.0], [67.790298, 44.0], [71.014, 111.0], [72.993301, 293.0], [73.029701, 65.0], [85.029701, 170.0], [89.025002, 132.0], [101.024597, 84.0], [103.004204, 160.0], [113.024803, 381.0], [131.035095, 143.0], [133.014694, 55.0], [154.996704, 66.0], [190.412598, 48.0], [193.0354, 999.0], [193.063095, 80.0], [267.074097, 260.0], [289.054993, 118.0], [483.096008, 541.0], [483.196411, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 348.2292 Da; putative annotation: N/A; putative formula: C15H33N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_28:scan:3345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328901", "EXTRACTSCAN": "7362", "SCANS": "7362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01xt-5906020000-9f258b1b77474e036971"}, "peaks": [[57.033401, 20.0], [58.1385, 12.0], [59.012699, 86.0], [68.994499, 31.0], [71.012802, 100.0], [72.991699, 21.0], [73.028198, 12.0], [75.007599, 113.0], [78.957603, 19.0], [85.0224, 10.0], [85.028297, 324.0], [86.803101, 11.0], [87.007599, 49.0], [89.023102, 40.0], [95.012703, 119.0], [99.007599, 149.0], [103.002502, 91.0], [112.984497, 126.0], [113.0233, 999.0], [113.031303, 14.0], [113.036102, 12.0], [113.045998, 11.0], [114.026299, 27.0], [115.002296, 45.0], [117.018097, 78.0], [124.005699, 12.0], [129.017899, 59.0], [139.002701, 11.0], [151.675903, 11.0], [152.994095, 12.0], [157.013, 34.0], [171.005203, 24.0], [175.023804, 341.0], [176.026703, 12.0], [285.221405, 30.0], [294.998596, 10.0], [303.231995, 36.0], [329.211395, 229.0], [330.215607, 26.0], [338.176086, 10.0], [347.222107, 896.0], [347.257904, 16.0], [348.224792, 103.0], [378.976898, 15.0], [409.123596, 17.0], [461.253204, 14.0], [505.244385, 14.0], [523.253296, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 350.2835 Da; putative annotation: N/A; putative formula: C23H34N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_25:scan:3199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328902", "EXTRACTSCAN": "7363", "SCANS": "7363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01td-6933240000-2a4d7a7382433505009a"}, "peaks": [[57.033501, 22.0], [58.3661, 17.0], [59.012798, 99.0], [71.012802, 94.0], [72.992104, 30.0], [73.028198, 15.0], [75.007698, 207.0], [78.958, 86.0], [83.012497, 12.0], [85.028503, 375.0], [86.031898, 12.0], [87.007698, 58.0], [89.023399, 50.0], [95.012802, 121.0], [99.007698, 178.0], [103.002602, 79.0], [111.007797, 18.0], [112.984703, 42.0], [113.023399, 999.0], [113.0429, 21.0], [114.027, 35.0], [115.002602, 42.0], [117.018204, 89.0], [122.974701, 13.0], [124.006599, 14.0], [129.018295, 74.0], [152.994995, 16.0], [157.013504, 29.0], [168.042297, 70.0], [175.024002, 279.0], [176.027695, 17.0], [224.068405, 64.0], [239.2005, 19.0], [241.216797, 706.0], [242.0793, 13.0], [279.614288, 13.0], [327.233398, 20.0], [328.237, 16.0], [348.223297, 12.0], [349.274506, 568.0], [350.278107, 57.0], [377.245605, 28.0], [464.314606, 117.0], [465.319489, 43.0], [466.297485, 198.0], [466.332214, 229.0], [507.296112, 16.0], [524.268616, 109.0], [524.334717, 42.0], [525.309204, 797.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 191.0606 Da; putative annotation: N/A; putative formula: C9H10N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_pool_3:scan:4361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328903", "EXTRACTSCAN": "7364", "SCANS": "7364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2904000000-3a2f7dfd1c0aeff12f1b"}, "peaks": [[59.012699, 166.0], [68.994499, 18.0], [71.012802, 94.0], [73.028397, 93.0], [83.012703, 44.0], [85.028297, 20.0], [87.007599, 150.0], [89.0233, 120.0], [100.039398, 32.0], [101.0158, 10.0], [101.0233, 218.0], [102.054604, 14.0], [112.984596, 54.0], [113.0233, 140.0], [119.033699, 49.0], [125.023598, 15.0], [131.034103, 29.0], [141.018097, 16.0], [143.034302, 60.0], [146.0448, 107.0], [147.048004, 32.0], [148.013901, 10.0], [148.042603, 999.0], [148.078995, 13.0], [149.0448, 95.0], [161.044601, 132.0], [179.054993, 83.0], [186.124298, 19.0], [203.055695, 12.0], [221.064896, 34.0], [323.097809, 137.0], [341.108185, 377.0], [342.111206, 20.0], [371.229187, 11.0], [383.118896, 488.0], [384.123108, 38.0], [531.259277, 40.0], [532.262329, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 105.0794 Da; putative annotation: N/A; putative formula: H7N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_138NEG:scan:3376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328904", "EXTRACTSCAN": "7365", "SCANS": "7365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-6c57a4f0d535a842c919"}, "peaks": [[142.067307, 999.0], [173.473404, 20.0], [186.057602, 370.0], [245.1315, 11.0], [291.111603, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100949 4-Methylthiobutyl glucosinolate|4MTB|Glucoerucin|4-(Methylthio)butylglucosinolate (delta mass: 57.9594 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_14_st2a_FR_0h_5ul_ddms2:scan:2574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328905", "EXTRACTSCAN": "7366", "SCANS": "7366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9100100000-6ac5d22bae40a3a30d77"}, "peaks": [[50.6646, 21.0], [56.449699, 22.0], [62.556499, 21.0], [63.961498, 90.0], [66.8256, 19.0], [69.966698, 22.0], [74.013298, 26.0], [74.990097, 343.0], [76.298103, 22.0], [79.956398, 165.0], [80.429398, 24.0], [80.821899, 22.0], [85.028603, 26.0], [88.326698, 23.0], [94.980904, 22.0], [95.951302, 559.0], [95.953499, 37.0], [96.959198, 999.0], [97.627998, 22.0], [98.664398, 24.0], [111.005699, 21.0], [118.648499, 23.0], [121.630699, 21.0], [122.352798, 21.0], [125.487602, 21.0], [126.292603, 23.0], [126.447502, 20.0], [137.107193, 21.0], [146.547302, 26.0], [154.905197, 103.0], [279.9758, 61.0], [327.781097, 24.0], [420.046112, 326.0], [459.410797, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 40.3963 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S096:scan:11600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328906", "EXTRACTSCAN": "7367", "SCANS": "7367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0396000000-4742cf05333bda3df086"}, "peaks": [[112.041, 87.0], [113.022697, 88.0], [145.0634, 33.0], [162.026001, 105.0], [193.028305, 171.0], [193.040695, 38.0], [263.105988, 999.0], [264.106415, 133.0], [299.067688, 48.0], [299.082489, 142.0], [300.055603, 143.0], [300.082001, 71.0], [300.097198, 48.0], [301.056091, 239.0], [301.081207, 143.0], [303.014404, 143.0], [303.131104, 192.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"ADENOSINE 3',5'-DIPHOSPHATE\"\" (delta mass: 97.9649 Da; putative annotation: N/A; putative formula: C4H2O-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC5-0803-NEG:scan:8510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328907", "EXTRACTSCAN": "7368", "SCANS": "7368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0101900000-10ba74e9efb36a62af61"}, "peaks": [[134.049194, 111.0], [158.925903, 99.0], [272.950287, 58.0], [328.048309, 205.0], [408.006012, 167.0], [426.023804, 999.0], [477.963409, 76.0], [524.065186, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 306.0057 Da; putative annotation: N/A; putative formula: C10H12O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_4:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328908", "EXTRACTSCAN": "7369", "SCANS": "7369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9114020000-3fb7e32caa704bd22510"}, "peaks": [[78.954597, 999.0], [96.9646, 391.0], [111.014297, 87.0], [138.973694, 31.0], [150.973206, 29.0], [158.918304, 116.0], [210.992798, 75.0], [225.007904, 53.0], [272.947815, 46.0], [280.012695, 46.0], [323.016602, 616.0], [324.019104, 26.0], [384.9711, 31.0], [549.032471, 409.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Chloro-2,3-dimethyl-1H-indole (delta mass: 46.0139 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328909", "EXTRACTSCAN": "7370", "SCANS": "7370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-803fea6aa1421d8e60ee"}, "peaks": [[61.988201, 11.0], [103.920303, 26.0], [116.928703, 19.0], [133.948105, 12.0], [134.061295, 323.0], [149.942993, 16.0], [177.926193, 22.0], [178.051193, 999.0], [178.171295, 11.0], [178.181305, 11.0], [196.866501, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 342.2767 Da; putative annotation: N/A; putative formula: C20H38O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "648.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:3330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328910", "EXTRACTSCAN": "7371", "SCANS": "7371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bf-1932000000-e5f800ea716cd0915b0a"}, "peaks": [[51.8578, 63.0], [62.549999, 53.0], [74.023697, 200.0], [75.529297, 58.0], [99.055397, 115.0], [124.493896, 59.0], [128.034607, 668.0], [135.055893, 63.0], [143.045105, 999.0], [145.061905, 92.0], [145.737198, 67.0], [146.044907, 97.0], [160.007004, 178.0], [166.097, 59.0], [177.032806, 112.0], [179.0466, 223.0], [210.088303, 220.0], [254.077698, 241.0], [272.088898, 439.0], [288.065704, 144.0], [306.076294, 708.0], [376.94281, 71.0], [526.553589, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one (delta mass: 46.0007 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_GC11_01_3217:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328911", "EXTRACTSCAN": "7372", "SCANS": "7372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0090004000-cede07f64f4c6d12b50a"}, "peaks": [[106.047203, 17.0], [158.159103, 59.0], [179.057098, 20.0], [255.0354, 54.0], [256.038208, 25.0], [269.044006, 32.0], [270.058411, 41.0], [283.024292, 281.0], [284.022888, 32.0], [288.022308, 24.0], [298.050293, 999.0], [299.054504, 235.0], [443.101715, 78.0], [621.953613, 20.0], [622.445801, 19.0], [623.160522, 813.0], [627.382874, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 57.9584 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328912", "EXTRACTSCAN": "7373", "SCANS": "7373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9600000000-1c79ca9ea80006e8d999"}, "peaks": [[59.012501, 397.0], [67.645897, 24.0], [71.012398, 148.0], [72.991699, 406.0], [73.028297, 127.0], [73.031799, 28.0], [75.007103, 64.0], [78.957802, 33.0], [85.028099, 238.0], [86.663002, 28.0], [89.023102, 176.0], [92.926697, 999.0], [95.012497, 58.0], [96.007797, 95.0], [99.007401, 32.0], [101.022903, 133.0], [101.034302, 35.0], [103.002403, 237.0], [108.900497, 47.0], [113.023201, 413.0], [113.0345, 155.0], [116.971497, 37.0], [129.953705, 25.0], [131.033798, 94.0], [133.013199, 52.0], [135.029007, 105.0], [166.043396, 76.0], [176.898102, 56.0], [190.061096, 31.0], [192.988297, 31.0], [193.0345, 407.0], [197.379303, 25.0], [250.994904, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 167.0582 Da; putative annotation: N/A; putative formula: C8H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_L:scan:203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328913", "EXTRACTSCAN": "7374", "SCANS": "7374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mj-5900000000-c7f6be45df5675ac8904"}, "peaks": [[57.033699, 33.0], [59.0131, 219.0], [71.013199, 150.0], [72.9925, 25.0], [73.028801, 26.0], [75.008102, 112.0], [85.0289, 444.0], [87.008202, 67.0], [89.024002, 43.0], [95.013298, 172.0], [96.959702, 430.0], [99.008301, 165.0], [103.003403, 72.0], [103.9198, 13.0], [111.009102, 11.0], [113.0243, 837.0], [114.027397, 12.0], [115.003304, 53.0], [117.019203, 72.0], [124.040199, 873.0], [125.0438, 32.0], [129.019196, 50.0], [131.035004, 15.0], [152.895096, 10.0], [152.917206, 23.0], [157.014297, 26.0], [164.058105, 11.0], [166.050797, 999.0], [166.910995, 28.0], [167.054199, 50.0], [175.024796, 169.0], [181.051895, 13.0], [227.999207, 17.0], [228.019394, 31.0], [238.895905, 14.0], [243.993103, 11.0], [278.071289, 14.0], [342.082611, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 246.1467 Da; putative annotation: N/A; putative formula: C12H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:17_0_M_Control_MYM_B5_Neg:scan:2112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328914", "EXTRACTSCAN": "7375", "SCANS": "7375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8910000000-aee56b79bc0ec38b6157"}, "peaks": [[71.012299, 26.0], [74.023102, 18.0], [80.049103, 17.0], [81.033096, 107.0], [82.028297, 390.0], [82.952599, 297.0], [83.048698, 744.0], [84.043999, 35.0], [84.9496, 945.0], [85.028, 60.0], [85.064301, 17.0], [88.038696, 36.0], [92.049103, 47.0], [94.028397, 99.0], [96.0439, 19.0], [98.023102, 22.0], [99.080101, 34.0], [107.036102, 43.0], [108.043999, 899.0], [109.028397, 20.0], [110.023399, 49.0], [110.059402, 50.0], [112.038902, 241.0], [113.095901, 28.0], [114.054901, 26.0], [124.038902, 86.0], [126.054901, 50.0], [127.111504, 19.0], [130.085999, 40.0], [136.039001, 999.0], [137.042206, 25.0], [139.111496, 41.0], [141.091003, 26.0], [155.081696, 21.0], [164.070496, 21.0], [165.127502, 29.0], [167.106293, 45.0], [171.101303, 18.0], [183.137802, 177.0], [185.0811, 20.0], [198.039795, 171.0], [201.149704, 19.0], [210.112396, 55.0], [227.103607, 23.0], [227.128098, 37.0], [228.123703, 61.0], [245.139099, 447.0], [258.135193, 20.0], [328.187988, 23.0], [358.196899, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 326.2107 Da; putative annotation: N/A; putative formula: C19H26N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328915", "EXTRACTSCAN": "7376", "SCANS": "7376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0709000000-a21d7a6619e02451b4df"}, "peaks": [[88.180702, 10.0], [107.732903, 12.0], [107.740196, 10.0], [111.080399, 13.0], [113.205498, 11.0], [115.466499, 11.0], [123.650597, 10.0], [125.095901, 23.0], [126.091202, 19.0], [130.0858, 67.0], [137.0961, 19.0], [137.182205, 11.0], [154.6922, 11.0], [163.111694, 807.0], [164.115402, 16.0], [191.106796, 30.0], [225.113205, 14.0], [263.202393, 14.0], [276.19751, 80.0], [307.191498, 32.0], [320.186615, 999.0], [321.193695, 12.0], [325.203003, 179.0], [358.793396, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 110.0366 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ea:scan:194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328916", "EXTRACTSCAN": "7377", "SCANS": "7377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g1-7910000000-dea5e5754716019adee6"}, "peaks": [[57.033699, 44.0], [58.028801, 17.0], [59.013, 306.0], [70.0289, 26.0], [71.0131, 137.0], [72.992401, 29.0], [73.028702, 25.0], [75.008102, 183.0], [79.956497, 15.0], [85.0289, 597.0], [87.008202, 95.0], [87.044601, 18.0], [89.023804, 70.0], [95.013496, 196.0], [96.959702, 273.0], [99.008499, 242.0], [101.024101, 17.0], [103.003502, 80.0], [109.029297, 673.0], [109.0401, 83.0], [110.032501, 29.0], [111.008598, 22.0], [113.0243, 999.0], [113.071999, 27.0], [114.027702, 43.0], [115.003601, 56.0], [117.019096, 100.0], [125.0466, 30.0], [128.035095, 22.0], [129.019104, 76.0], [131.034805, 98.0], [145.098099, 22.0], [153.016998, 40.0], [153.030594, 80.0], [157.013397, 21.0], [175.024597, 114.0], [186.856903, 17.0], [187.1091, 24.0], [199.108795, 91.0], [200.140503, 42.0], [206.046906, 17.0], [224.105103, 33.0], [227.998001, 16.0], [241.1194, 54.0], [242.115005, 31.0], [244.130402, 120.0], [250.0401, 17.0], [284.093689, 14.0], [284.125397, 66.0], [285.062012, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 596.2061 Da; putative annotation: N/A; putative formula: C29H36N6O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:13427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328917", "EXTRACTSCAN": "7378", "SCANS": "7378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-3901010400-165a0c5e8862e0e2cd38"}, "peaks": [[57.034599, 260.0], [57.0373, 45.0], [61.9883, 74.0], [65.003197, 52.0], [70.216003, 119.0], [81.034599, 112.0], [83.013603, 175.0], [87.359398, 28.0], [107.013702, 77.0], [123.045303, 256.0], [124.016502, 42.0], [125.015198, 39.0], [125.0243, 974.0], [126.027802, 51.0], [151.003494, 239.0], [151.636002, 36.0], [165.019196, 125.0], [167.034698, 299.0], [168.038101, 52.0], [183.9319, 33.0], [193.089203, 48.0], [199.075699, 36.0], [205.643799, 39.0], [229.464798, 31.0], [249.836105, 32.0], [351.086304, 255.0], [360.791595, 41.0], [365.099792, 36.0], [397.136292, 39.0], [553.184082, 42.0], [595.194702, 215.0], [596.201416, 93.0], [637.205994, 40.0], [677.239685, 88.0], [678.240784, 50.0], [719.203125, 51.0], [721.229919, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 372.0362 Da; putative annotation: N/A; putative formula: C32H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_113NEG:scan:5299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328918", "EXTRACTSCAN": "7379", "SCANS": "7379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3950100000-c5ddeb56c219fcf33105"}, "peaks": [[61.988499, 83.0], [71.014, 31.0], [72.210197, 27.0], [73.957802, 28.0], [80.738098, 28.0], [85.030098, 392.0], [95.014603, 186.0], [99.0093, 88.0], [101.4515, 28.0], [103.004402, 51.0], [104.558502, 30.0], [108.210403, 30.0], [110.626701, 27.0], [113.0252, 974.0], [115.1604, 32.0], [117.019699, 34.0], [129.020599, 31.0], [150.039307, 188.0], [152.034897, 35.0], [154.025604, 256.0], [157.015198, 36.0], [175.026398, 398.0], [193.037003, 257.0], [238.997696, 70.0], [240.001297, 36.0], [262.048889, 94.0], [263.051208, 35.0], [264.029694, 57.0], [264.04541, 999.0], [276.01889, 31.0], [296.207214, 31.0], [302.484192, 28.0], [308.035309, 47.0], [433.100098, 33.0], [452.901886, 41.0], [484.069611, 367.0], [547.227722, 68.0], [547.280212, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 370.198 Da; putative annotation: N/A; putative formula: C23H32P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328919", "EXTRACTSCAN": "7380", "SCANS": "7380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-5809060000-9d4341bafedfa765e457"}, "peaks": [[71.014198, 21.0], [75.009003, 43.0], [85.0299, 343.0], [86.033302, 49.0], [87.009201, 49.0], [89.024803, 21.0], [95.014297, 164.0], [96.0177, 30.0], [99.0093, 136.0], [100.012703, 20.0], [103.004204, 41.0], [113.025002, 726.0], [114.028297, 147.0], [115.004303, 37.0], [117.019897, 59.0], [129.020096, 39.0], [157.015106, 20.0], [175.025894, 144.0], [176.029099, 40.0], [282.078094, 21.0], [283.083099, 12.0], [297.097992, 10.0], [311.117004, 36.0], [312.122498, 55.0], [313.129608, 21.0], [339.149902, 114.0], [340.154999, 407.0], [341.161102, 406.0], [368.189301, 73.0], [369.192505, 231.0], [527.213074, 14.0], [545.22583, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 373.0995 Da; putative annotation: N/A; putative formula: C12H11N11O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_41NEG:scan:4917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328920", "EXTRACTSCAN": "7381", "SCANS": "7381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-6902030000-ad53d12626579b29be0b"}, "peaks": [[51.008499, 18.0], [64.980499, 19.0], [71.013901, 70.0], [75.009003, 83.0], [75.254997, 21.0], [85.029999, 487.0], [85.570602, 19.0], [87.009003, 67.0], [87.011902, 17.0], [87.090698, 21.0], [87.374901, 15.0], [89.024803, 27.0], [89.246399, 16.0], [89.703003, 20.0], [92.799004, 17.0], [93.035004, 62.0], [95.014503, 231.0], [99.009399, 200.0], [99.221298, 18.0], [103.004501, 42.0], [111.009598, 31.0], [113.0252, 999.0], [115.004204, 55.0], [117.019897, 73.0], [125.007301, 53.0], [129.019897, 58.0], [134.038406, 103.0], [166.492294, 19.0], [168.049698, 22.0], [169.612595, 19.0], [175.026093, 213.0], [176.073303, 25.0], [177.057098, 176.0], [263.471008, 18.0], [267.092194, 43.0], [280.100403, 75.0], [312.072693, 482.0], [374.070099, 21.0], [410.297394, 21.0], [444.115387, 23.0], [548.127686, 746.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 169.0353 Da; putative annotation: N/A; putative formula: C11H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_G:scan:2464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328921", "EXTRACTSCAN": "7382", "SCANS": "7382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-db580deb046f565f56de"}, "peaks": [[70.028297, 44.0], [72.043999, 23.0], [74.0233, 169.0], [84.043999, 41.0], [98.0233, 30.0], [104.033897, 45.0], [116.033997, 265.0], [116.927399, 22.0], [146.0448, 999.0], [147.048401, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 147.9949 Da; putative annotation: N/A; putative formula: C11O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:2535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328922", "EXTRACTSCAN": "7383", "SCANS": "7383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-7940000000-90ae39727cc554f70293"}, "peaks": [[55.0182, 22.0], [57.033901, 12.0], [58.005299, 34.0], [59.013199, 763.0], [71.009399, 19.0], [71.013298, 325.0], [72.9925, 44.0], [73.028801, 56.0], [75.900597, 11.0], [83.013397, 46.0], [85.028999, 116.0], [87.008698, 20.0], [89.024101, 125.0], [95.013702, 33.0], [99.008698, 23.0], [101.0243, 261.0], [105.034599, 31.0], [105.055702, 50.0], [109.029602, 26.0], [113.024399, 135.0], [119.035004, 38.0], [121.029602, 34.0], [123.045403, 17.0], [133.029205, 54.0], [135.008804, 17.0], [137.024506, 49.0], [143.035004, 24.0], [149.0242, 280.0], [150.031906, 27.0], [159.029404, 26.0], [161.024994, 97.0], [161.045395, 276.0], [163.003296, 57.0], [165.019196, 183.0], [165.055298, 34.0], [167.778503, 15.0], [176.011398, 87.0], [177.019302, 226.0], [179.055893, 33.0], [190.027298, 42.0], [202.998199, 46.0], [205.014404, 34.0], [218.021606, 28.0], [236.440201, 12.0], [267.108398, 999.0], [298.575989, 11.0], [309.039795, 36.0], [327.050507, 110.0], [327.084991, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 406.0709 Da; putative annotation: N/A; putative formula: C16H10N10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328923", "EXTRACTSCAN": "7384", "SCANS": "7384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-3902100000-200aa663546b43c426f2"}, "peaks": [[59.012299, 47.0], [60.3722, 17.0], [61.986801, 46.0], [71.012497, 36.0], [72.991699, 49.0], [75.007301, 362.0], [78.331802, 21.0], [87.0075, 148.0], [92.177597, 29.0], [96.159302, 22.0], [99.007401, 70.0], [102.5075, 23.0], [105.017998, 67.0], [112.9842, 34.0], [129.018295, 223.0], [156.1185, 27.0], [165.039307, 391.0], [177.039001, 35.0], [195.032394, 56.0], [195.050201, 999.0], [196.053802, 55.0], [271.566193, 25.0], [280.029388, 65.0], [296.052399, 23.0], [346.624115, 28.0], [373.985199, 29.0], [383.080505, 430.0], [384.083008, 55.0], [392.201508, 22.0], [393.760986, 27.0], [413.092285, 189.0], [414.093414, 36.0], [546.38623, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 330.167 Da; putative annotation: N/A; putative formula: C13H18N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:11838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328924", "EXTRACTSCAN": "7385", "SCANS": "7385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3669000000-0749d76810ed2e8e4af2"}, "peaks": [[53.126202, 21.0], [57.033699, 24.0], [59.0131, 37.0], [61.633801, 25.0], [61.6707, 23.0], [71.013199, 33.0], [83.049698, 299.0], [89.023804, 37.0], [89.914101, 26.0], [91.638298, 22.0], [94.865799, 23.0], [101.0242, 38.0], [102.284401, 24.0], [109.029503, 80.0], [112.985603, 90.0], [116.143997, 27.0], [117.888397, 26.0], [118.071701, 26.0], [119.416, 24.0], [120.0149, 25.0], [121.029404, 350.0], [122.032898, 30.0], [123.039398, 26.0], [147.045197, 83.0], [167.107895, 47.0], [176.3405, 25.0], [179.071594, 120.0], [191.107697, 51.0], [192.691696, 28.0], [197.119003, 32.0], [205.086899, 889.0], [206.090103, 165.0], [262.248901, 27.0], [309.098907, 26.0], [327.123901, 999.0], [327.217987, 120.0], [328.127808, 216.0], [328.220795, 29.0], [328.503113, 28.0], [329.233612, 39.0], [334.654999, 28.0], [336.979614, 31.0], [340.238495, 28.0], [369.8284, 37.0], [443.661499, 30.0], [446.637909, 31.0], [449.121704, 29.0], [477.66571, 29.0], [656.013, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 286.0273 Da; putative annotation: N/A; putative formula: C11H6N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:8997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328925", "EXTRACTSCAN": "7386", "SCANS": "7386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-5749010000-89530f3494a6a93cf6f2"}, "peaks": [[53.426498, 91.0], [58.345798, 98.0], [58.3932, 97.0], [65.765602, 107.0], [67.0672, 105.0], [77.756897, 115.0], [82.054497, 117.0], [83.049698, 218.0], [85.810097, 112.0], [87.572601, 126.0], [93.273804, 105.0], [99.3461, 116.0], [109.911903, 130.0], [112.631798, 120.0], [114.5308, 110.0], [121.029404, 228.0], [125.024101, 151.0], [138.059097, 121.0], [143.6082, 111.0], [162.351395, 137.0], [169.014297, 534.0], [171.311005, 113.0], [179.2659, 114.0], [189.091995, 172.0], [205.087296, 303.0], [213.923294, 117.0], [223.817307, 128.0], [223.829803, 121.0], [227.068802, 234.0], [229.886795, 155.0], [238.693405, 118.0], [311.128998, 999.0], [312.132507, 235.0], [333.110687, 534.0], [334.115295, 215.0], [336.355988, 145.0], [364.302612, 129.0], [387.363892, 126.0], [470.532715, 139.0], [539.646912, 132.0], [547.119385, 131.0], [574.425415, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 168.1732 Da; putative annotation: N/A; putative formula: C9H20N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El2243_13:scan:5644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328926", "EXTRACTSCAN": "7387", "SCANS": "7387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9853000000-ff1b3a5861c774387458"}, "peaks": [[57.033501, 52.0], [59.012699, 24.0], [74.023598, 14.0], [83.012604, 18.0], [84.020302, 27.0], [85.012001, 13.0], [85.028397, 999.0], [85.033302, 14.0], [85.034401, 20.0], [85.041801, 14.0], [86.0317, 28.0], [87.007401, 37.0], [89.023201, 12.0], [96.008102, 61.0], [98.023499, 42.0], [103.002602, 20.0], [104.033401, 12.0], [109.015701, 29.0], [111.0075, 45.0], [112.984299, 19.0], [113.0345, 35.0], [115.002296, 22.0], [115.086502, 269.0], [115.919502, 12.0], [128.033997, 14.0], [129.018005, 103.0], [145.060699, 17.0], [145.096893, 41.0], [147.029007, 171.0], [163.087006, 13.0], [167.033798, 48.0], [173.007095, 26.0], [173.128906, 14.0], [181.097107, 124.0], [191.018707, 246.0], [199.1082, 26.0], [209.029602, 164.0], [225.087296, 524.0], [226.090302, 29.0], [254.985901, 56.0], [268.056885, 16.0], [271.130188, 32.0], [272.088013, 29.0], [302.584015, 16.0], [324.156799, 50.0], [341.050812, 14.0], [341.138885, 13.0], [341.1828, 189.0], [359.060913, 23.0], [359.193115, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 206.1306 Da; putative annotation: N/A; putative formula: C13H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-4:scan:2004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328927", "EXTRACTSCAN": "7388", "SCANS": "7388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-a7d030864b1f54b6d1b8"}, "peaks": [[144.045303, 10.0], [146.024506, 340.0], [147.027603, 23.0], [162.055695, 999.0], [163.059204, 78.0], [196.098099, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ68_neg_1:scan:735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328928", "EXTRACTSCAN": "7389", "SCANS": "7389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-98d8f173073c444bbf9e"}, "peaks": [[80.964104, 13.0], [97.028297, 14.0], [101.038696, 13.0], [103.054199, 108.0], [119.049202, 147.0], [129.033707, 24.0], [147.044296, 604.0], [147.080902, 25.0], [163.039093, 30.0], [173.023895, 33.0], [191.001404, 14.0], [191.034393, 999.0], [191.070801, 51.0], [191.106506, 19.0], [220.560593, 38.0], [235.024399, 67.0], [235.059296, 46.0], [235.098099, 31.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,6-DIHYDROXYBENZOIC ACID\"\" (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328929", "EXTRACTSCAN": "7390", "SCANS": "7390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-4950000000-fb4daf26246c16ef3f64"}, "peaks": [[65.039101, 28.0], [91.0186, 43.0], [93.034401, 965.0], [109.029503, 640.0], [121.029404, 199.0], [135.008804, 338.0], [143.050095, 26.0], [153.019302, 613.0], [165.019104, 46.0], [171.045197, 29.0], [187.041, 17.0], [215.070801, 12.0], [241.050995, 71.0], [259.025299, 128.0], [259.061005, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 327.1684 Da; putative annotation: N/A; putative formula: C16H25NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C7:scan:952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328930", "EXTRACTSCAN": "7391", "SCANS": "7391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9607300000-13fc3b84e78bb7a12678"}, "peaks": [[54.315899, 66.0], [59.013302, 482.0], [61.013802, 74.0], [63.521198, 73.0], [71.013298, 488.0], [73.029099, 125.0], [85.029198, 152.0], [85.427101, 79.0], [89.023903, 616.0], [101.024399, 378.0], [113.024597, 387.0], [115.0411, 72.0], [119.035103, 146.0], [136.570404, 86.0], [161.045807, 339.0], [186.0457, 77.0], [283.099487, 117.0], [287.648407, 85.0], [311.090515, 160.0], [313.108398, 454.0], [326.116211, 999.0], [331.177887, 155.0], [463.218903, 798.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 320.1233 Da; putative annotation: N/A; putative formula: C13H16N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:10842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328931", "EXTRACTSCAN": "7392", "SCANS": "7392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9730000000-26ca634db21c8be81c41"}, "peaks": [[50.4291, 102.0], [50.700401, 106.0], [55.392899, 128.0], [55.9594, 113.0], [59.011799, 115.0], [59.013, 893.0], [61.4697, 115.0], [64.898201, 114.0], [70.906601, 118.0], [71.0131, 455.0], [73.028801, 238.0], [80.032204, 118.0], [80.711601, 118.0], [85.028999, 325.0], [86.0037, 111.0], [89.023903, 999.0], [91.914597, 148.0], [94.937103, 123.0], [101.024101, 425.0], [102.521202, 137.0], [104.776199, 153.0], [110.8703, 119.0], [111.045097, 246.0], [112.985603, 135.0], [113.024399, 533.0], [119.034897, 307.0], [120.114799, 129.0], [121.029198, 166.0], [143.035095, 248.0], [143.253998, 135.0], [154.996002, 208.0], [157.014404, 152.0], [167.944901, 138.0], [169.014297, 183.0], [179.056198, 231.0], [193.915695, 159.0], [209.117599, 163.0], [217.8013, 130.0], [220.741394, 135.0], [249.061493, 703.0], [249.111404, 186.0], [269.139801, 248.0], [349.220398, 157.0], [497.056702, 163.0], [499.178101, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328932", "EXTRACTSCAN": "7393", "SCANS": "7393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-2d9aaa3386447eab35e5"}, "peaks": [[111.008904, 19.0], [123.008797, 93.0], [127.003899, 21.0], [136.988297, 13.0], [138.032196, 202.0], [139.003601, 13.0], [153.019806, 16.0], [153.055801, 216.0], [154.998596, 11.0], [166.998596, 121.0], [181.013901, 14.0], [182.022095, 496.0], [197.045502, 999.0], [241.035294, 413.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 201.1012 Da; putative annotation: N/A; putative formula: C10H11N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:57:scan:2905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328933", "EXTRACTSCAN": "7394", "SCANS": "7394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-55881683577adbe3ab45"}, "peaks": [[74.662804, 16.0], [75.868301, 22.0], [82.954697, 640.0], [90.593903, 19.0], [91.162102, 20.0], [100.774399, 22.0], [114.936096, 21.0], [116.072899, 38.0], [118.067398, 36.0], [128.051407, 94.0], [128.108704, 28.0], [131.037903, 25.0], [144.045395, 350.0], [146.061005, 476.0], [156.102203, 175.0], [164.070496, 30.0], [190.0495, 999.0], [197.685196, 20.0], [200.0914, 45.0], [230.080704, 25.0], [266.986786, 87.0], [347.160187, 24.0], [391.177002, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclopenol (delta mass: 310.0998 Da; putative annotation: N/A; putative formula: C14H20N2O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_GA10_01_8458:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328934", "EXTRACTSCAN": "7395", "SCANS": "7395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0925000000-7f88fbbbbb9a01e40fc4"}, "peaks": [[102.034302, 40.0], [121.029602, 315.0], [131.0681, 13.0], [137.023407, 48.0], [146.023193, 12.0], [159.055695, 275.0], [162.020493, 11.0], [175.051193, 629.0], [177.066696, 134.0], [187.051102, 25.0], [203.043304, 40.0], [223.067703, 27.0], [224.068893, 65.0], [238.087708, 50.0], [250.0755, 22.0], [251.061096, 14.0], [252.066406, 74.0], [263.090912, 13.0], [266.084106, 154.0], [281.088409, 28.0], [309.088715, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-trans-p-Coumaroyltyrosine (delta mass: 327.1011 Da; putative annotation: N/A; putative formula: C20H13N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C3_GC3_01_8316:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328935", "EXTRACTSCAN": "7396", "SCANS": "7396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0968000000-0a8d2c33ac2dca82146f"}, "peaks": [[119.0494, 104.0], [132.058899, 14.0], [133.050797, 11.0], [134.060501, 167.0], [145.028793, 152.0], [145.161407, 11.0], [146.061493, 128.0], [147.0439, 125.0], [158.064102, 11.0], [159.491501, 23.0], [161.024704, 14.0], [162.057098, 64.0], [163.036896, 77.0], [174.054703, 52.0], [178.042206, 12.0], [180.065094, 106.0], [206.043304, 212.0], [220.056793, 26.0], [239.111206, 25.0], [240.100204, 11.0], [254.910706, 12.0], [281.0466, 11.0], [282.035614, 11.0], [282.1138, 458.0], [326.101807, 999.0], [326.285187, 10.0], [327.115692, 12.0], [472.149414, 14.0], [653.239929, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Aspartic acid (delta mass: 14.0148 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "146.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_63_EMR_04_N-22_RD_Hilic_neg-EMR_04_N-22_RD:scan:1250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328936", "EXTRACTSCAN": "7397", "SCANS": "7397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-633fbec29fa124b62d80"}, "peaks": [[70.028603, 57.0], [71.014603, 57.0], [72.007599, 57.0], [102.061302, 342.0], [114.017403, 470.0], [129.019104, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 221.0301 Da; putative annotation: N/A; putative formula: C14H7NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328937", "EXTRACTSCAN": "7398", "SCANS": "7398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-075i-2930000000-0987c27c6d3a4d42374f"}, "peaks": [[70.028297, 22.0], [71.012497, 18.0], [80.049103, 19.0], [81.0205, 36.0], [81.033096, 80.0], [82.028397, 505.0], [83.009804, 36.0], [84.044098, 40.0], [85.028099, 62.0], [92.010002, 33.0], [92.049103, 89.0], [94.028397, 219.0], [96.007797, 19.0], [96.043999, 39.0], [106.028503, 29.0], [107.036201, 76.0], [108.007599, 142.0], [108.043999, 862.0], [109.028297, 24.0], [110.0233, 267.0], [110.059601, 28.0], [112.038902, 244.0], [122.0233, 44.0], [123.031197, 286.0], [124.039001, 204.0], [126.018303, 470.0], [126.054497, 45.0], [132.005203, 28.0], [134.021805, 53.0], [135.031097, 55.0], [136.039001, 999.0], [148.000305, 19.0], [150.017303, 31.0], [152.034195, 26.0], [154.050003, 31.0], [158.021194, 77.0], [163.995407, 93.0], [164.031693, 339.0], [174.016205, 191.0], [176.031799, 181.0], [178.0112, 201.0], [190.011307, 79.0], [198.039795, 99.0], [208.021896, 130.0], [220.022095, 971.0], [220.060501, 55.0], [238.032898, 227.0], [264.01239, 479.0], [282.022888, 261.0], [419.070892, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 120.0423 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328938", "EXTRACTSCAN": "7399", "SCANS": "7399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1119000000-0e628d141ab478283163"}, "peaks": [[89.023003, 18.0], [91.038597, 128.0], [99.080299, 16.0], [127.111603, 14.0], [139.111496, 48.0], [157.122604, 15.0], [171.101501, 153.0], [183.138397, 14.0], [211.133194, 100.0], [229.144104, 62.0], [293.212189, 17.0], [311.222687, 120.0], [329.233185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 305.0664 Da; putative annotation: N/A; putative formula: C11H16NO7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:2763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328939", "EXTRACTSCAN": "7400", "SCANS": "7400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-1485db0e5f4975369827"}, "peaks": [[80.963699, 16.0], [92.049202, 16.0], [114.054703, 16.0], [118.064903, 16.0], [120.044502, 24.0], [134.060196, 106.0], [144.044495, 166.0], [148.039398, 12.0], [161.070999, 18.0], [162.055298, 999.0], [171.055801, 50.0], [172.039902, 12.0], [180.066193, 12.0], [188.034698, 25.0], [189.066498, 247.0], [205.061996, 13.0], [233.057098, 208.0], [423.170898, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 411.2055 Da; putative annotation: N/A; putative formula: C25H33NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:5503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328940", "EXTRACTSCAN": "7401", "SCANS": "7401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-5709220000-6a79e0f1edbda47f51ff"}, "peaks": [[71.014099, 43.0], [75.009102, 37.0], [83.014099, 11.0], [85.0299, 441.0], [87.009201, 52.0], [89.024803, 25.0], [95.014297, 203.0], [99.009201, 165.0], [103.004204, 49.0], [111.009499, 13.0], [113.024902, 907.0], [115.004204, 41.0], [117.019897, 63.0], [129.020004, 51.0], [157.015106, 19.0], [175.025803, 179.0], [323.08139, 17.0], [324.09021, 17.0], [324.126312, 216.0], [352.121307, 210.0], [353.129303, 41.0], [381.160706, 999.0], [410.200012, 407.0], [586.233093, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 136.037 Da; putative annotation: N/A; putative formula: C4H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328941", "EXTRACTSCAN": "7402", "SCANS": "7402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-1900000000-0314b80b36242456baa1"}, "peaks": [[59.0131, 57.0], [71.013199, 47.0], [73.028801, 13.0], [75.008102, 154.0], [85.0289, 41.0], [87.008301, 12.0], [89.023903, 90.0], [101.024101, 37.0], [105.018997, 38.0], [113.024101, 52.0], [115.003403, 10.0], [117.019096, 15.0], [119.034698, 24.0], [121.050598, 20.0], [131.034698, 26.0], [133.014008, 69.0], [134.017303, 27.0], [135.0186, 16.0], [135.029694, 999.0], [136.032898, 55.0], [149.045197, 36.0], [161.045105, 18.0], [179.055801, 18.0], [191.056, 815.0], [192.059296, 73.0], [283.10321, 57.0], [327.092712, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 814.4724 Da; putative annotation: N/A; putative formula: C43H74O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.518000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328942", "EXTRACTSCAN": "7403", "SCANS": "7403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i09-7900000400-7c1ab78ffced01d9f4c3"}, "peaks": [[71.012802, 509.0], [72.992302, 21.0], [73.028397, 107.0], [74.818497, 22.0], [80.246201, 20.0], [83.012802, 71.0], [85.028297, 180.0], [85.273201, 38.0], [87.007698, 45.0], [89.023399, 550.0], [95.012703, 49.0], [97.028397, 40.0], [99.007698, 36.0], [101.0233, 673.0], [113.0233, 376.0], [114.960098, 21.0], [119.0336, 114.0], [124.015602, 26.0], [125.023598, 47.0], [131.034195, 52.0], [143.033905, 104.0], [149.044998, 26.0], [161.0448, 346.0], [165.985306, 19.0], [179.055801, 129.0], [219.165802, 147.0], [240.102295, 19.0], [303.155914, 33.0], [767.459412, 999.0], [767.618713, 37.0], [929.519714, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 1108.5865 Da; putative annotation: N/A; putative formula: C55H88N4O17S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1287.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328943", "EXTRACTSCAN": "7404", "SCANS": "7404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400002030-b4d1d0a6bff0b5840bb0"}, "peaks": [[50.570499, 86.0], [50.9426, 86.0], [55.175999, 89.0], [59.012901, 819.0], [71.0131, 594.0], [75.261803, 97.0], [85.029099, 275.0], [89.024002, 578.0], [91.892799, 108.0], [101.024101, 580.0], [113.0242, 260.0], [119.034798, 166.0], [125.744301, 109.0], [179.056107, 299.0], [189.847595, 111.0], [266.950714, 126.0], [588.486023, 140.0], [643.320496, 656.0], [805.36853, 999.0], [1072.891846, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 42.0132 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328944", "EXTRACTSCAN": "7405", "SCANS": "7405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9400010000-3a9e99b9d223635be73d"}, "peaks": [[59.014099, 999.0], [71.014198, 318.0], [71.019203, 14.0], [73.029701, 109.0], [83.014198, 33.0], [85.029701, 77.0], [89.024803, 384.0], [95.014198, 25.0], [101.024902, 249.0], [101.032898, 14.0], [113.025002, 255.0], [119.0355, 159.0], [125.025101, 56.0], [131.034897, 19.0], [143.035797, 35.0], [149.046005, 19.0], [161.046097, 45.0], [179.039902, 11.0], [179.056702, 58.0], [245.082794, 13.0], [286.890289, 10.0], [289.073395, 30.0], [293.047485, 25.0], [311.056488, 11.0], [407.078186, 24.0], [445.122711, 26.0], [491.122894, 11.0], [517.267517, 160.0], [535.276794, 121.0], [577.171204, 11.0], [577.288086, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 1008.7634 Da; putative annotation: N/A; putative formula: C75H96N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1183.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:2813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328945", "EXTRACTSCAN": "7406", "SCANS": "7406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g4-8900140000-0747e129f481abca61dd"}, "peaks": [[57.033001, 42.0], [57.827599, 10.0], [59.009602, 17.0], [59.012402, 234.0], [71.012398, 92.0], [71.374397, 11.0], [72.991402, 33.0], [73.027802, 18.0], [75.007301, 345.0], [85.028, 511.0], [87.007103, 72.0], [88.737801, 11.0], [89.022903, 75.0], [92.833298, 11.0], [95.012398, 156.0], [99.007301, 212.0], [103.002197, 61.0], [111.007103, 24.0], [111.328796, 11.0], [113.023003, 999.0], [115.002502, 67.0], [117.017899, 97.0], [129.018005, 85.0], [137.863007, 12.0], [149.059601, 419.0], [153.8181, 14.0], [157.013199, 42.0], [175.023804, 211.0], [249.313599, 12.0], [261.275513, 16.0], [381.983887, 13.0], [394.6745, 14.0], [400.334412, 82.0], [415.358612, 146.0], [591.39093, 956.0], [771.335815, 15.0], [860.297913, 14.0], [916.739929, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP031411 Uridine|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (delta mass: 267.0972 Da; putative annotation: N/A; putative formula: C11H17N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S2_W1:scan:1369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328946", "EXTRACTSCAN": "7407", "SCANS": "7407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-bc615513ad5ce709eff1"}, "peaks": [[110.024803, 72.0], [111.019402, 97.0], [140.030701, 14.0], [152.035004, 113.0], [200.058899, 324.0], [222.122803, 34.0], [243.0625, 999.0], [266.100494, 37.0], [266.130005, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(18:0_18:1) - (2-aminoethoxy)[2-[octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (delta mass: 745.5672 Da; putative annotation: N/A; putative formula: C45H79NO5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1490.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC28_MSMS_950_2000:scan:3485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328947", "EXTRACTSCAN": "7408", "SCANS": "7408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0070000900-31cf587a72a95338725f"}, "peaks": [[140.0121, 31.0], [196.038101, 16.0], [281.24881, 725.0], [282.252106, 81.0], [283.264404, 258.0], [284.267487, 27.0], [480.308807, 25.0], [714.546082, 28.0], [715.549377, 20.0], [744.556213, 999.0], [745.559387, 282.0], [746.564575, 11.0], [1489.159302, 15.0], [1490.156616, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 17.0249 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328948", "EXTRACTSCAN": "7409", "SCANS": "7409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-1900000000-5b68f4100c141c36bb46"}, "peaks": [[70.029999, 100.0], [71.014, 13.0], [72.045601, 90.0], [81.035103, 43.0], [83.050797, 10.0], [85.030197, 11.0], [87.009399, 37.0], [96.046402, 58.0], [99.046204, 27.0], [109.0308, 444.0], [114.057098, 999.0], [115.060501, 32.0], [116.0728, 48.0], [125.025002, 122.0], [127.040703, 645.0], [143.035004, 32.0], [153.018707, 149.0], [171.028503, 925.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C1:scan:1396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328949", "EXTRACTSCAN": "7410", "SCANS": "7410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9830000000-fcdd1fa6a8eed975a4d6"}, "peaks": [[56.896801, 77.0], [63.848, 71.0], [79.5028, 84.0], [83.049896, 789.0], [93.034203, 109.0], [98.728996, 93.0], [189.092194, 999.0], [197.210602, 106.0], [226.206894, 107.0], [295.134705, 313.0], [338.194702, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 307.0846 Da; putative annotation: N/A; putative formula: C11H21N3OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090012:yeast_RP_ACN_DDA_neg_3:scan:943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328950", "EXTRACTSCAN": "7411", "SCANS": "7411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9108000000-5121a1b67f1787099f74"}, "peaks": [[74.024803, 11.0], [78.959099, 897.0], [96.969597, 274.0], [128.035294, 30.0], [134.047302, 98.0], [138.980194, 13.0], [143.046204, 38.0], [150.980301, 33.0], [160.007294, 15.0], [192.990402, 12.0], [211.001099, 39.0], [254.078201, 13.0], [272.089203, 22.0], [306.076691, 157.0], [346.055908, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 68.0471 Da; putative annotation: N/A; putative formula: C2H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328951", "EXTRACTSCAN": "7412", "SCANS": "7412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-3900000000-91af433d0a3cdcc5caad"}, "peaks": [[53.171299, 78.0], [53.553902, 79.0], [61.452099, 91.0], [63.573601, 105.0], [63.681301, 91.0], [65.548897, 92.0], [67.542198, 82.0], [69.0056, 87.0], [69.631699, 93.0], [70.910103, 108.0], [71.013397, 146.0], [76.959602, 100.0], [81.034302, 158.0], [85.028999, 112.0], [87.007698, 94.0], [93.0345, 246.0], [99.045097, 165.0], [109.029404, 287.0], [111.045197, 188.0], [112.021698, 99.0], [125.0243, 205.0], [127.0037, 122.0], [127.040199, 999.0], [127.051003, 100.0], [143.034897, 258.0], [150.915405, 465.0], [153.019608, 263.0], [161.045593, 261.0], [168.925995, 204.0], [171.0298, 945.0], [173.045593, 455.0], [183.913605, 133.0], [184.865707, 114.0], [193.071503, 146.0], [194.905304, 111.0], [212.916, 247.0], [215.796799, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 165.0418 Da; putative annotation: N/A; putative formula: C8H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:3075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328952", "EXTRACTSCAN": "7413", "SCANS": "7413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-6902000000-aad48efd0c5b9e96e1fa"}, "peaks": [[54.594601, 22.0], [58.0042, 30.0], [58.275002, 24.0], [59.0121, 694.0], [61.9865, 35.0], [71.0121, 512.0], [85.027901, 52.0], [87.006798, 30.0], [89.022499, 201.0], [101.022598, 236.0], [113.022697, 131.0], [119.033699, 29.0], [120.0438, 232.0], [122.238503, 27.0], [136.038696, 47.0], [138.054398, 409.0], [146.071793, 26.0], [164.033905, 999.0], [208.990906, 32.0], [300.107788, 47.0], [344.098114, 521.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-3-E228_IR002__287:scan:4311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328953", "EXTRACTSCAN": "7414", "SCANS": "7414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-1900000000-187f5f61a91e556953e8"}, "peaks": [[75.585403, 32.0], [82.404503, 30.0], [93.032997, 390.0], [93.891197, 36.0], [100.562401, 35.0], [112.361099, 34.0], [112.983498, 34.0], [123.0075, 218.0], [136.426193, 33.0], [136.6548, 34.0], [137.013306, 61.0], [137.023102, 997.0], [138.030899, 497.0], [153.054794, 67.0], [166.996597, 43.0], [170.563904, 35.0], [176.429398, 38.0], [182.021194, 577.0], [197.044495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 222.125 Da; putative annotation: N/A; putative formula: C7H19N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328954", "EXTRACTSCAN": "7415", "SCANS": "7415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9500000000-b1a19038f474b55ef4ed"}, "peaks": [[57.033199, 234.0], [58.202, 138.0], [59.012501, 468.0], [71.012497, 488.0], [72.991798, 317.0], [73.028099, 943.0], [73.031403, 143.0], [75.007401, 343.0], [85.028099, 999.0], [89.022903, 307.0], [95.012604, 381.0], [113.023201, 911.0], [157.101105, 197.0], [159.116699, 931.0], [175.024002, 363.0], [191.1073, 325.0], [235.816193, 173.0], [249.113693, 169.0], [313.829102, 193.0], [381.535187, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 266.1518 Da; putative annotation: N/A; putative formula: C15H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:6447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328955", "EXTRACTSCAN": "7416", "SCANS": "7416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ms-9220000000-51cc03ebfac2162a0441"}, "peaks": [[57.033199, 152.0], [58.688599, 172.0], [59.012402, 450.0], [67.183403, 159.0], [69.107101, 171.0], [71.012299, 443.0], [72.991997, 210.0], [75.007103, 226.0], [85.028099, 839.0], [86.647003, 182.0], [87.507301, 178.0], [95.012199, 262.0], [99.007401, 350.0], [99.043701, 208.0], [113.023102, 999.0], [174.9561, 274.0], [221.154099, 470.0], [265.1427, 727.0], [309.962708, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 224.1043 Da; putative annotation: N/A; putative formula: C6H17N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328956", "EXTRACTSCAN": "7417", "SCANS": "7417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9501300000-674ef6d570463c93ac00"}, "peaks": [[52.327099, 114.0], [56.982101, 109.0], [59.012501, 926.0], [70.563904, 136.0], [71.012398, 743.0], [76.649696, 114.0], [85.028099, 139.0], [85.109596, 104.0], [89.023003, 303.0], [96.458298, 108.0], [97.040802, 103.0], [99.007797, 135.0], [99.166496, 117.0], [101.022903, 279.0], [109.027496, 142.0], [111.0439, 123.0], [113.023102, 257.0], [119.033501, 195.0], [125.0233, 109.0], [131.897995, 102.0], [137.022903, 164.0], [149.023697, 118.0], [153.018402, 122.0], [154.753296, 121.0], [161.044098, 232.0], [166.139496, 96.0], [268.055908, 123.0], [268.130707, 149.0], [355.115509, 120.0], [357.156403, 231.0], [359.174805, 149.0], [403.108612, 187.0], [403.156097, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 74.0303 Da; putative annotation: N/A; putative formula: C2H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328957", "EXTRACTSCAN": "7418", "SCANS": "7418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9811300000-e69c165b176faf4ab8f2"}, "peaks": [[50.782299, 21.0], [59.012501, 874.0], [63.958698, 22.0], [69.525803, 152.0], [71.012497, 581.0], [73.028198, 215.0], [83.012199, 38.0], [85.027901, 90.0], [87.054802, 36.0], [87.7015, 24.0], [89.018097, 41.0], [89.023102, 637.0], [95.012299, 28.0], [96.780296, 54.0], [99.007401, 224.0], [101.023003, 283.0], [102.965103, 28.0], [107.225601, 24.0], [108.012901, 28.0], [108.020302, 844.0], [109.028198, 365.0], [113.0224, 76.0], [119.033203, 34.0], [125.022598, 49.0], [131.033401, 135.0], [132.798004, 25.0], [143.116806, 34.0], [149.044098, 426.0], [152.010101, 339.0], [153.018204, 116.0], [153.053101, 30.0], [154.397507, 25.0], [161.043793, 34.0], [191.055603, 114.0], [202.026398, 118.0], [216.8078, 25.0], [217.049194, 105.0], [224.046707, 42.0], [225.053802, 42.0], [279.029785, 29.0], [308.031891, 39.0], [325.033691, 31.0], [339.050995, 56.0], [340.056793, 47.0], [354.072998, 61.0], [357.079803, 93.0], [371.193909, 47.0], [397.110687, 49.0], [400.117096, 173.0], [415.125092, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 240.0638 Da; putative annotation: N/A; putative formula: C11H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:2769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328958", "EXTRACTSCAN": "7419", "SCANS": "7419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9510000000-555babcc36578ccfee3d"}, "peaks": [[51.423199, 118.0], [59.0126, 999.0], [60.321301, 121.0], [68.035004, 143.0], [68.996902, 374.0], [69.417801, 122.0], [70.402702, 384.0], [71.012604, 540.0], [85.028099, 149.0], [89.0233, 483.0], [95.048897, 220.0], [96.777603, 142.0], [101.0233, 374.0], [102.818199, 117.0], [113.023201, 220.0], [137.059204, 549.0], [171.769608, 148.0], [181.049805, 294.0], [195.065201, 493.0], [257.066406, 292.0], [265.964508, 147.0], [359.101105, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 116.0086 Da; putative annotation: N/A; putative formula: C8H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.HWS1_neg:scan:1558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328959", "EXTRACTSCAN": "7420", "SCANS": "7420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-6293698b927aefcd129c"}, "peaks": [[83.050797, 28.0], [85.0289, 17.0], [93.034401, 300.0], [94.037697, 26.0], [99.008698, 27.0], [99.045898, 18.0], [111.044998, 120.0], [115.003502, 99.0], [116.0065, 11.0], [129.018799, 21.0], [133.013901, 159.0], [134.016098, 17.0], [137.023605, 136.0], [143.034195, 26.0], [155.034195, 101.0], [173.044693, 999.0], [174.047607, 76.0], [175.047607, 18.0], [246.987305, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 160.0739 Da; putative annotation: N/A; putative formula: C2H9N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328960", "EXTRACTSCAN": "7421", "SCANS": "7421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2921000000-8cca1d1fce289187900a"}, "peaks": [[52.231998, 12.0], [57.871799, 11.0], [58.028599, 31.0], [59.0126, 251.0], [59.014198, 17.0], [61.987301, 13.0], [63.565701, 13.0], [66.782303, 12.0], [71.012604, 82.0], [71.594902, 14.0], [82.028702, 25.0], [83.012703, 55.0], [85.028397, 69.0], [86.023598, 18.0], [87.007599, 23.0], [89.023201, 87.0], [100.0392, 700.0], [101.023102, 120.0], [105.099098, 11.0], [112.0392, 999.0], [113.023399, 12.0], [114.054901, 16.0], [119.033798, 59.0], [124.039597, 19.0], [128.034195, 233.0], [133.404404, 13.0], [142.050003, 44.0], [152.004303, 15.0], [154.049896, 69.0], [177.076004, 51.0], [202.071503, 239.0], [215.398407, 330.0], [331.593597, 14.0], [338.144592, 24.0], [380.156189, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 165.0778 Da; putative annotation: N/A; putative formula: C9H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328961", "EXTRACTSCAN": "7422", "SCANS": "7422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-922c63ab2446da9e79a4"}, "peaks": [[50.890598, 29.0], [59.012501, 130.0], [59.560902, 28.0], [71.012497, 230.0], [72.007599, 83.0], [73.028, 108.0], [76.889198, 27.0], [87.006699, 32.0], [87.178596, 28.0], [89.023102, 259.0], [91.801598, 189.0], [96.968399, 41.0], [97.028, 97.0], [101.023003, 297.0], [109.792099, 29.0], [113.023201, 76.0], [115.038803, 52.0], [119.033798, 49.0], [121.714104, 36.0], [131.0336, 32.0], [147.044098, 428.0], [161.044601, 99.0], [164.070602, 999.0], [179.055695, 69.0], [181.834503, 35.0], [198.673492, 32.0], [408.926788, 29.0], [425.659302, 27.0], [475.030701, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 536.1496 Da; putative annotation: N/A; putative formula: C23H29N4O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328962", "EXTRACTSCAN": "7423", "SCANS": "7423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-8910000000-01b818904deeb82a5e4f"}, "peaks": [[58.004501, 23.0], [59.009499, 21.0], [59.012402, 528.0], [71.008499, 24.0], [71.012398, 512.0], [72.991501, 21.0], [73.028, 84.0], [75.1418, 14.0], [76.091301, 14.0], [83.012398, 54.0], [85.028099, 163.0], [87.007401, 95.0], [87.148102, 14.0], [89.023003, 999.0], [91.797699, 31.0], [91.802498, 24.0], [95.012299, 41.0], [97.028198, 28.0], [99.007103, 50.0], [101.016098, 16.0], [101.023003, 671.0], [101.0299, 17.0], [113.0149, 15.0], [113.023003, 460.0], [113.031197, 17.0], [119.0336, 452.0], [125.023102, 135.0], [131.033707, 74.0], [141.018204, 23.0], [143.0336, 119.0], [149.044296, 47.0], [159.028198, 16.0], [161.044205, 212.0], [167.034302, 15.0], [179.055099, 365.0], [185.043304, 20.0], [193.070908, 84.0], [221.065796, 385.0], [245.066299, 18.0], [263.077393, 49.0], [337.113586, 30.0], [355.124115, 125.0], [383.118713, 81.0], [408.831299, 17.0], [499.164398, 31.0], [517.174377, 68.0], [588.354187, 19.0], [670.106323, 22.0], [673.61731, 16.0], [679.230286, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 246.1484 Da; putative annotation: N/A; putative formula: C13H18N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328963", "EXTRACTSCAN": "7424", "SCANS": "7424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-9732000000-bde705cd1a4844ae9b18"}, "peaks": [[55.019199, 37.0], [57.034901, 31.0], [59.014099, 851.0], [59.017899, 43.0], [71.014198, 631.0], [73.0298, 240.0], [83.014297, 144.0], [85.0298, 229.0], [87.008698, 32.0], [89.024902, 596.0], [97.030403, 38.0], [99.009399, 73.0], [101.024902, 968.0], [101.099297, 21.0], [111.009499, 65.0], [113.025002, 347.0], [115.040703, 32.0], [119.035896, 66.0], [125.0252, 51.0], [131.035706, 310.0], [143.035995, 54.0], [149.046799, 87.0], [156.146194, 22.0], [159.030899, 52.0], [161.046295, 266.0], [179.056305, 29.0], [233.066498, 52.0], [245.300705, 26.0], [263.151306, 999.0], [349.016907, 64.0], [349.18869, 135.0], [393.890411, 23.0], [395.128815, 71.0], [395.193604, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-glutamine (delta mass: 164.0329 Da; putative annotation: N/A; putative formula: C6H12OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096825_n:scan:900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328964", "EXTRACTSCAN": "7425", "SCANS": "7425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-0900000000-f3549d7401ce91702340"}, "peaks": [[58.028301, 73.0], [59.012299, 20.0], [69.275398, 10.0], [75.007103, 27.0], [101.070396, 28.0], [103.317802, 12.0], [104.247902, 11.0], [109.0392, 27.0], [125.061203, 15.0], [125.070602, 301.0], [127.049797, 463.0], [128.033798, 82.0], [143.0811, 65.0], [145.060501, 999.0], [151.039001, 14.0], [162.1418, 14.0], [169.060593, 211.0], [169.073807, 22.0], [171.101501, 13.0], [180.065598, 14.0], [187.071396, 542.0], [263.128815, 15.0], [283.119812, 12.0], [304.763794, 12.0], [333.094208, 30.0], [351.105408, 243.0], [351.151611, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 300.0611 Da; putative annotation: N/A; putative formula: C9H17O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C6_Hand_swab_Peach_Peach2:scan:1588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328965", "EXTRACTSCAN": "7426", "SCANS": "7426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9480210200-d0a47b5c2340b130318d"}, "peaks": [[55.018299, 15.0], [57.033798, 20.0], [59.010502, 13.0], [59.013199, 234.0], [61.9879, 13.0], [69.033997, 11.0], [71.013603, 224.0], [72.992401, 16.0], [73.029099, 118.0], [75.008301, 13.0], [83.013397, 47.0], [85.0289, 75.0], [87.008202, 17.0], [89.024101, 175.0], [97.029297, 17.0], [99.008301, 123.0], [101.0243, 207.0], [111.009399, 15.0], [113.0242, 92.0], [115.039803, 17.0], [125.024101, 114.0], [131.035004, 19.0], [143.035004, 11.0], [155.070694, 11.0], [197.046799, 34.0], [281.154907, 11.0], [299.164612, 999.0], [341.087097, 50.0], [359.150208, 11.0], [362.629303, 13.0], [389.1604, 16.0], [461.218903, 309.0], [593.263489, 132.0], [725.304016, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 72.0146 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_27:scan:1131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328966", "EXTRACTSCAN": "7427", "SCANS": "7427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kms-9401000000-b74be0bea768693d60df"}, "peaks": [[57.542, 52.0], [59.012199, 999.0], [59.015099, 80.0], [61.3563, 51.0], [63.007198, 49.0], [64.081902, 48.0], [71.012199, 982.0], [72.9916, 63.0], [73.027802, 284.0], [83.012497, 185.0], [85.027901, 377.0], [87.006897, 61.0], [89.022903, 533.0], [91.865799, 115.0], [92.123001, 52.0], [95.0121, 83.0], [99.007004, 487.0], [101.023003, 874.0], [113.022797, 405.0], [119.033203, 106.0], [121.370796, 52.0], [122.050102, 59.0], [126.309303, 52.0], [146.276794, 53.0], [153.054993, 81.0], [161.044998, 111.0], [172.759201, 55.0], [189.882004, 51.0], [197.024094, 68.0], [199.038605, 70.0], [297.037811, 64.0], [359.715607, 63.0], [383.112701, 259.0], [395.110504, 259.0], [410.541809, 60.0], [413.124512, 99.0], [575.172424, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNITOL (delta mass: 132.042 Da; putative annotation: D-RIBOSE; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328967", "EXTRACTSCAN": "7428", "SCANS": "7428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3i-9701000000-a944819af1129778cb06"}, "peaks": [[54.2397, 32.0], [55.1418, 33.0], [58.005299, 71.0], [59.013199, 548.0], [67.857697, 33.0], [71.013397, 999.0], [72.992599, 111.0], [73.0289, 84.0], [83.013603, 68.0], [83.9935, 41.0], [85.029297, 200.0], [87.008598, 49.0], [89.0242, 908.0], [92.9328, 39.0], [93.344902, 45.0], [101.0243, 569.0], [103.173698, 39.0], [113.024498, 62.0], [116.386299, 44.0], [119.035004, 87.0], [128.167694, 36.0], [131.034805, 136.0], [149.045807, 355.0], [151.041107, 54.0], [163.061203, 235.0], [181.071701, 935.0], [233.376007, 41.0], [313.114014, 475.0], [313.170105, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 386.1209 Da; putative annotation: Secoxyloganin; putative formula: C17H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328968", "EXTRACTSCAN": "7429", "SCANS": "7429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-5900010000-173623aa936546c78f02"}, "peaks": [[59.0126, 419.0], [69.033203, 132.0], [71.012497, 564.0], [71.820396, 62.0], [73.028603, 73.0], [85.027901, 83.0], [89.023102, 999.0], [92.849701, 66.0], [94.695702, 64.0], [95.049004, 335.0], [98.573898, 59.0], [101.023102, 627.0], [111.007797, 211.0], [113.023201, 349.0], [119.033897, 342.0], [121.028503, 780.0], [123.043999, 172.0], [125.023598, 78.0], [127.038902, 286.0], [131.033401, 96.0], [137.060501, 79.0], [139.002701, 244.0], [143.035095, 83.0], [161.024307, 81.0], [161.044403, 231.0], [165.054794, 221.0], [179.055695, 365.0], [199.057693, 67.0], [199.077499, 76.0], [212.311798, 71.0], [221.066193, 247.0], [248.160599, 79.0], [326.731415, 71.0], [452.075897, 69.0], [533.15033, 93.0], [565.176819, 759.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 808.4302 Da; putative annotation: (2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; putative formula: C42H64O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328969", "EXTRACTSCAN": "7430", "SCANS": "7430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-9802000001-c7bd33c2497b4f9d09fc"}, "peaks": [[71.013901, 418.0], [72.993202, 326.0], [75.008904, 441.0], [85.029701, 478.0], [87.008797, 106.0], [87.150299, 55.0], [88.6558, 56.0], [89.024498, 75.0], [95.014, 84.0], [96.953201, 58.0], [99.008904, 353.0], [101.024399, 88.0], [103.003799, 85.0], [113.024597, 999.0], [113.028801, 76.0], [117.019501, 100.0], [131.035599, 65.0], [133.014999, 62.0], [157.014496, 124.0], [175.025101, 263.0], [193.035904, 451.0], [221.229507, 71.0], [304.133392, 59.0], [327.04129, 60.0], [329.888885, 58.0], [351.057587, 484.0], [414.011414, 62.0], [496.706909, 65.0], [821.400879, 136.0], [892.658691, 59.0], [983.456421, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 354.0948 Da; putative annotation: 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid; putative formula: C16H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:2110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328970", "EXTRACTSCAN": "7431", "SCANS": "7431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9601100000-af6e72ff2bb4ed6119b4"}, "peaks": [[59.0126, 999.0], [59.606701, 120.0], [64.323997, 133.0], [68.996696, 205.0], [71.012497, 425.0], [72.726097, 141.0], [85.028198, 141.0], [86.984497, 130.0], [87.0075, 299.0], [89.023003, 396.0], [94.691002, 129.0], [101.023201, 543.0], [101.150902, 132.0], [107.3339, 137.0], [109.930496, 126.0], [113.022797, 187.0], [119.033401, 195.0], [121.028297, 254.0], [147.0289, 149.0], [160.848907, 125.0], [174.070404, 140.0], [179.054993, 289.0], [223.060303, 295.0], [341.887207, 158.0], [366.911499, 166.0], [370.703491, 158.0], [371.134796, 171.0], [403.123291, 359.0], [444.0177, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 442.1846 Da; putative annotation: Apiosylrhododendrin; putative formula: C21H30O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098480_n:scan:928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328971", "EXTRACTSCAN": "7432", "SCANS": "7432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9601102000-96fbe056661b0e7c23a6"}, "peaks": [[51.662102, 154.0], [55.339401, 123.0], [59.012402, 999.0], [62.918701, 144.0], [71.012299, 642.0], [72.991402, 171.0], [83.252899, 140.0], [89.023003, 995.0], [99.741699, 166.0], [101.022797, 879.0], [113.023201, 366.0], [113.4478, 149.0], [116.315102, 160.0], [119.033699, 502.0], [165.091202, 178.0], [173.082199, 201.0], [281.629395, 161.0], [281.843597, 175.0], [327.145203, 309.0], [335.228302, 173.0], [441.177307, 234.0], [491.063599, 219.0], [561.581604, 204.0], [621.142517, 195.0], [621.240173, 980.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 238.0688 Da; putative annotation: Massbank:LU072956 Monobenzyl phthalate|2-phenylmethoxycarbonylbenzoic acid; putative formula: C15H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328972", "EXTRACTSCAN": "7433", "SCANS": "7433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-7900000000-32e14ef69dbe9c4d5b3d"}, "peaks": [[59.013199, 202.0], [71.013298, 194.0], [72.992599, 11.0], [73.028999, 29.0], [75.006599, 14.0], [75.008301, 790.0], [76.011597, 17.0], [85.029099, 27.0], [87.0084, 33.0], [89.024101, 477.0], [90.027496, 15.0], [97.029198, 11.0], [101.0242, 290.0], [102.027603, 12.0], [105.016502, 16.0], [105.019203, 999.0], [106.022499, 14.0], [113.024399, 142.0], [114.027802, 11.0], [119.034897, 158.0], [129.019394, 13.0], [131.034897, 48.0], [135.0298, 86.0], [143.034897, 63.0], [149.045303, 37.0], [161.045395, 79.0], [179.056, 260.0], [180.059494, 19.0], [191.056, 38.0], [209.066406, 50.0], [221.066803, 33.0], [267.072113, 15.0], [341.109009, 46.0], [371.119293, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 138.1632 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096856_n:scan:1111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328973", "EXTRACTSCAN": "7434", "SCANS": "7434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2901200000-5111267ea9212dec397c"}, "peaks": [[56.925598, 25.0], [59.012299, 153.0], [60.9856, 31.0], [63.504799, 27.0], [67.275497, 24.0], [68.989899, 22.0], [71.012299, 133.0], [73.028, 48.0], [83.012398, 37.0], [84.735001, 26.0], [85.027802, 50.0], [86.392799, 26.0], [89.023003, 56.0], [97.094498, 26.0], [101.022797, 146.0], [102.523598, 27.0], [108.020203, 213.0], [108.086197, 29.0], [109.028, 361.0], [113.023102, 72.0], [137.059494, 86.0], [152.0103, 999.0], [153.018097, 391.0], [153.053696, 33.0], [161.044601, 53.0], [163.039093, 44.0], [168.005493, 31.0], [209.078796, 123.0], [315.071808, 247.0], [321.192596, 59.0], [385.168091, 60.0], [435.129913, 301.0], [453.14151, 311.0], [453.231293, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 115.0345 Da; putative annotation: N/A; putative formula: C2H5N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:4013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328974", "EXTRACTSCAN": "7435", "SCANS": "7435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-1790000000-eecbe623aacc0b4a5522"}, "peaks": [[51.829102, 52.0], [54.4464, 46.0], [59.013599, 75.0], [71.013603, 123.0], [71.1567, 57.0], [79.498199, 65.0], [96.960701, 77.0], [107.068497, 64.0], [111.056503, 90.0], [114.0196, 132.0], [114.056, 182.0], [116.0718, 74.0], [124.040398, 117.0], [128.017502, 92.0], [139.0513, 500.0], [150.055206, 81.0], [156.011902, 115.0], [183.077194, 131.0], [184.0439, 228.0], [193.0616, 534.0], [195.065308, 69.0], [197.039398, 560.0], [211.072998, 601.0], [227.049606, 999.0], [227.141296, 102.0], [240.143494, 75.0], [265.081696, 402.0], [276.255493, 75.0], [280.94101, 76.0], [281.110199, 69.0], [299.073914, 523.0], [299.119385, 338.0], [299.155792, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 197.0513 Da; putative annotation: N/A; putative formula: C9H11NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328975", "EXTRACTSCAN": "7436", "SCANS": "7436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3900000000-f701756dc41b80b95ebf"}, "peaks": [[57.034401, 16.0], [59.013699, 117.0], [71.013802, 82.0], [72.992996, 19.0], [73.029404, 11.0], [75.008698, 76.0], [85.029404, 304.0], [87.008698, 40.0], [89.0242, 30.0], [95.013802, 96.0], [99.008698, 114.0], [103.003799, 66.0], [113.024399, 745.0], [115.003502, 33.0], [117.019302, 70.0], [129.019196, 48.0], [157.014297, 21.0], [175.024796, 116.0], [181.020294, 144.0], [194.046204, 17.0], [196.043793, 999.0], [372.07019, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 216.0193 Da; putative annotation: N/A; putative formula: C9H13PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328976", "EXTRACTSCAN": "7437", "SCANS": "7437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tc-4951000000-bd232a4288b036d765c6"}, "peaks": [[54.7616, 41.0], [59.0135, 99.0], [60.295799, 46.0], [60.928101, 35.0], [61.200401, 39.0], [63.644501, 34.0], [71.013702, 85.0], [72.992897, 50.0], [75.009003, 54.0], [75.013802, 33.0], [85.029503, 212.0], [88.290604, 40.0], [89.0243, 55.0], [95.013603, 91.0], [99.008598, 87.0], [103.003799, 66.0], [113.024399, 745.0], [114.055199, 42.0], [117.018997, 65.0], [130.087204, 68.0], [132.214294, 43.0], [141.1026, 56.0], [141.982498, 143.0], [142.990295, 126.0], [171.023193, 42.0], [175.024597, 152.0], [186.056305, 71.0], [186.343506, 50.0], [193.035599, 171.0], [215.011703, 999.0], [225.408707, 45.0], [273.161987, 88.0], [347.115509, 42.0], [391.201599, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 235.1573 Da; putative annotation: N/A; putative formula: C14H21NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328977", "EXTRACTSCAN": "7438", "SCANS": "7438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4920500000-5f7febba2fdd554e3232"}, "peaks": [[59.013599, 111.0], [71.013802, 48.0], [72.992897, 19.0], [75.008598, 115.0], [85.029404, 189.0], [87.008698, 41.0], [89.024399, 27.0], [92.064003, 13.0], [95.013702, 72.0], [99.008698, 127.0], [103.0037, 85.0], [111.008698, 11.0], [113.024399, 962.0], [115.003601, 37.0], [117.019203, 101.0], [129.019104, 61.0], [157.014099, 28.0], [175.024597, 269.0], [234.149704, 440.0], [392.174011, 24.0], [410.182007, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 263.0617 Da; putative annotation: N/A; putative formula: C13H13NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328978", "EXTRACTSCAN": "7439", "SCANS": "7439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4930500000-3808ce26a7effe1c0875"}, "peaks": [[52.472301, 20.0], [59.013599, 136.0], [59.078899, 17.0], [64.737801, 19.0], [71.013603, 51.0], [75.008598, 89.0], [85.029404, 198.0], [85.448997, 20.0], [87.008499, 48.0], [89.0242, 32.0], [90.069801, 20.0], [95.013496, 65.0], [99.008499, 105.0], [103.003502, 61.0], [111.008598, 21.0], [113.024399, 998.0], [113.030197, 19.0], [113.032501, 27.0], [117.019203, 95.0], [120.265198, 21.0], [124.5532, 23.0], [129.019302, 31.0], [130.647598, 22.0], [157.014404, 39.0], [175.024704, 268.0], [187.007401, 48.0], [219.396896, 21.0], [262.083405, 26.0], [262.144592, 528.0], [396.648895, 30.0], [406.69809, 25.0], [420.16391, 30.0], [438.118286, 41.0], [438.177795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 249.0129 Da; putative annotation: N/A; putative formula: C8H11NO4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328979", "EXTRACTSCAN": "7440", "SCANS": "7440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-4920400000-4c0515d3e174d69900cc"}, "peaks": [[57.034401, 13.0], [59.013599, 119.0], [71.013702, 46.0], [72.992897, 19.0], [75.008598, 126.0], [85.029404, 235.0], [87.008499, 45.0], [89.0243, 28.0], [95.013702, 81.0], [99.008598, 137.0], [103.003601, 88.0], [111.008904, 12.0], [113.0243, 999.0], [115.003502, 37.0], [117.019203, 91.0], [129.019196, 62.0], [157.014008, 42.0], [175.024597, 275.0], [188.985992, 24.0], [248.165405, 456.0], [406.187103, 26.0], [424.197693, 732.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 198.0533 Da; putative annotation: N/A; putative formula: C2H10N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328980", "EXTRACTSCAN": "7441", "SCANS": "7441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0903000000-c76b49eefa780b3fd331"}, "peaks": [[72.991798, 27.0], [85.028397, 13.0], [87.0075, 20.0], [93.033302, 73.0], [111.043999, 20.0], [137.023102, 13.0], [155.0336, 24.0], [173.0448, 999.0], [179.034393, 32.0], [191.019302, 11.0], [191.054901, 27.0], [197.044998, 212.0], [197.063293, 12.0], [209.0298, 82.0], [371.098999, 589.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 764.3994 Da; putative annotation: N/A; putative formula: C41H64O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.461000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_20RF13453_NEG:scan:1354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328981", "EXTRACTSCAN": "7442", "SCANS": "7442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ika-2921000010-58c79a6b036109ca2405"}, "peaks": [[68.338898, 37.0], [71.012604, 113.0], [72.991798, 20.0], [73.028297, 81.0], [74.6353, 16.0], [85.028, 78.0], [89.023102, 222.0], [99.007401, 49.0], [101.023201, 237.0], [103.038696, 263.0], [110.936203, 17.0], [113.023003, 47.0], [119.033699, 138.0], [127.038696, 48.0], [132.688904, 17.0], [143.033707, 42.0], [145.049698, 86.0], [152.287201, 16.0], [161.044403, 78.0], [163.060196, 999.0], [174.037903, 17.0], [247.082001, 590.0], [290.771698, 19.0], [307.103607, 358.0], [349.946899, 16.0], [357.651306, 17.0], [469.300415, 32.0], [471.17099, 181.0], [735.387024, 25.0], [881.453796, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dicaffeoyl quinic acid (delta mass: 113.9934 Da; putative annotation: N/A; putative formula: C8H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328982", "EXTRACTSCAN": "7443", "SCANS": "7443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v6r-0905040000-67e73ed09e0bc91b37d5"}, "peaks": [[53.557598, 16.0], [75.485603, 14.0], [87.643997, 14.0], [102.253403, 16.0], [135.043396, 74.0], [155.033707, 46.0], [161.023193, 25.0], [165.091797, 17.0], [173.044601, 807.0], [179.034103, 537.0], [191.055298, 166.0], [203.034698, 37.0], [299.055786, 16.0], [353.087799, 999.0], [515.119324, 860.0], [596.777283, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one (delta mass: 548.2642 Da; putative annotation: N/A; putative formula: C31H40N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1095.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_BA6_01_3069:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328983", "EXTRACTSCAN": "7444", "SCANS": "7444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0153390000-02cc81fb5467bdfc48d1"}, "peaks": [[125.025299, 18.0], [133.026398, 14.0], [135.045395, 39.0], [147.0439, 13.0], [161.024002, 102.0], [169.066895, 11.0], [173.060104, 16.0], [201.053101, 26.0], [203.0327, 187.0], [216.051498, 11.0], [221.190796, 37.0], [223.170807, 64.0], [224.052002, 25.0], [229.014008, 25.0], [237.037598, 10.0], [239.069397, 205.0], [240.063797, 18.0], [245.038101, 13.0], [263.201599, 47.0], [281.074097, 23.0], [281.19931, 12.0], [307.191803, 407.0], [308.189514, 32.0], [339.237396, 18.0], [341.212708, 16.0], [383.226501, 32.0], [427.215607, 209.0], [428.206207, 11.0], [437.231415, 187.0], [547.272888, 999.0], [548.272583, 172.0], [548.328796, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volkensiflavone (delta mass: 540.0975 Da; putative annotation: N/A; putative formula: C18H8N18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1079.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_BE4_01_3270:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328984", "EXTRACTSCAN": "7445", "SCANS": "7445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0402910000-54fa60f1e6c58064d0a8"}, "peaks": [[107.015404, 31.0], [125.023102, 75.0], [151.003494, 548.0], [157.003799, 26.0], [210.0159, 22.0], [223.683304, 26.0], [293.051697, 33.0], [295.047913, 27.0], [305.009705, 15.0], [321.014191, 34.0], [326.026398, 34.0], [331.628693, 22.0], [334.600494, 32.0], [356.077789, 53.0], [357.064301, 17.0], [385.0672, 85.0], [387.087402, 81.0], [388.081299, 20.0], [412.066315, 28.0], [413.065308, 999.0], [413.130005, 18.0], [414.074097, 151.0], [415.080292, 17.0], [433.060791, 107.0], [445.041687, 36.0], [539.091919, 214.0], [540.09668, 64.0], [760.066895, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 86.0363 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328985", "EXTRACTSCAN": "7446", "SCANS": "7446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lfr-9110000000-44eaae5a3472d69cb8c1"}, "peaks": [[52.462101, 177.0], [55.017601, 160.0], [59.0126, 999.0], [60.664101, 156.0], [69.028999, 174.0], [69.482903, 699.0], [69.487099, 270.0], [71.012497, 499.0], [72.991402, 227.0], [73.028198, 167.0], [75.007401, 276.0], [78.957497, 418.0], [79.955597, 426.0], [80.963501, 370.0], [83.0121, 285.0], [85.028198, 548.0], [86.432297, 200.0], [89.0233, 208.0], [94.174004, 153.0], [96.7789, 356.0], [101.022903, 599.0], [113.022797, 367.0], [216.909607, 456.0], [235.046402, 200.0], [235.080795, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 26.0149 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P4_NEG:scan:991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328986", "EXTRACTSCAN": "7447", "SCANS": "7447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6940000000-384790316596f06ef450"}, "peaks": [[54.352699, 46.0], [54.798199, 50.0], [55.740799, 44.0], [57.033199, 157.0], [58.5158, 51.0], [59.012798, 73.0], [61.058102, 47.0], [69.033302, 102.0], [72.152298, 69.0], [72.991699, 64.0], [79.9561, 61.0], [85.028198, 398.0], [88.0392, 848.0], [95.012497, 147.0], [113.023003, 999.0], [113.059502, 58.0], [115.086098, 156.0], [129.101593, 58.0], [130.086197, 103.0], [134.728699, 50.0], [139.002304, 150.0], [139.0392, 77.0], [139.111298, 104.0], [139.803497, 49.0], [144.215607, 54.0], [149.049301, 45.0], [156.996002, 70.0], [157.012604, 459.0], [157.0858, 68.0], [157.133698, 130.0], [160.815903, 48.0], [183.028107, 150.0], [199.318802, 49.0], [201.039703, 719.0], [201.075699, 127.0], [201.124695, 627.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 212.0895 Da; putative annotation: N/A; putative formula: C10H17N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:8055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328987", "EXTRACTSCAN": "7448", "SCANS": "7448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pi-4923100000-3d74f5db38c063d0921e"}, "peaks": [[50.870499, 61.0], [50.997398, 52.0], [51.300999, 56.0], [52.748402, 50.0], [57.945702, 63.0], [60.4967, 70.0], [61.987801, 473.0], [67.630203, 66.0], [71.678497, 65.0], [80.700401, 69.0], [83.050003, 174.0], [87.333397, 64.0], [93.302803, 77.0], [93.832397, 78.0], [98.974899, 78.0], [115.369499, 65.0], [120.583, 64.0], [121.0298, 231.0], [125.024498, 204.0], [149.024796, 127.0], [150.0327, 99.0], [165.019699, 103.0], [165.055893, 117.0], [166.027496, 301.0], [169.014206, 462.0], [170.9487, 84.0], [179.904907, 79.0], [180.042999, 97.0], [181.050705, 999.0], [205.086899, 576.0], [211.0616, 182.0], [215.3116, 80.0], [222.072403, 75.0], [229.829407, 74.0], [300.999695, 102.0], [327.12439, 892.0], [327.145203, 221.0], [328.127411, 117.0], [438.155914, 86.0], [454.624115, 80.0], [491.191711, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 196.2549 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:12773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328988", "EXTRACTSCAN": "7449", "SCANS": "7449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0irc-8912100000-12e96bcdcadca908b7df"}, "peaks": [[51.7897, 202.0], [52.136002, 199.0], [56.019402, 219.0], [59.013, 424.0], [59.7845, 218.0], [59.798599, 223.0], [71.013199, 974.0], [73.0289, 191.0], [73.261902, 227.0], [85.028999, 358.0], [89.023903, 468.0], [91.914497, 301.0], [100.615303, 238.0], [101.0242, 999.0], [106.420799, 229.0], [113.024399, 397.0], [115.758301, 251.0], [119.034698, 231.0], [161.045593, 683.0], [183.138901, 493.0], [195.247101, 252.0], [196.353195, 268.0], [233.901306, 276.0], [244.226395, 260.0], [293.213104, 305.0], [305.206696, 254.0], [306.4823, 279.0], [325.430511, 280.0], [399.428101, 274.0], [470.678894, 272.0], [491.359192, 603.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 43.9925 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S3_W1:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328989", "EXTRACTSCAN": "7450", "SCANS": "7450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05cr-1900000000-11fb10b5011647903714"}, "peaks": [[59.013699, 212.0], [79.958298, 165.0], [84.045898, 85.0], [128.050705, 522.0], [128.065399, 209.0], [130.066299, 999.0], [158.061996, 406.0], [158.125107, 232.0], [174.056305, 852.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 178.0466 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_06:scan:4302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328990", "EXTRACTSCAN": "7451", "SCANS": "7451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-4916000000-e9e395ea013ac0ff3db7"}, "peaks": [[58.578602, 33.0], [59.012402, 188.0], [71.012199, 191.0], [89.022697, 193.0], [94.898399, 36.0], [101.023201, 64.0], [139.8116, 38.0], [160.477203, 35.0], [163.059494, 88.0], [181.070404, 999.0], [201.039795, 76.0], [221.661606, 39.0], [265.299591, 44.0], [293.281586, 45.0], [313.112915, 668.0], [315.168304, 45.0], [334.249207, 36.0], [345.791107, 37.0], [359.191803, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Enterolactone (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I49:scan:136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328991", "EXTRACTSCAN": "7452", "SCANS": "7452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0291000000-52cf8cd08b2789ae9ee8"}, "peaks": [[107.050201, 50.0], [119.049599, 23.0], [121.065498, 70.0], [131.049393, 28.0], [133.065903, 57.0], [145.065308, 62.0], [165.054901, 58.0], [189.056, 160.0], [251.108597, 71.0], [253.123596, 578.0], [279.105499, 27.0], [297.114014, 999.0], [297.137085, 39.0], [377.069489, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(3,4-Dimethoxyphenyl)-7-hydroxycoumarin (delta mass: 79.9563 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328992", "EXTRACTSCAN": "7453", "SCANS": "7453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0090000000-5418bbb5d017dd6f9123"}, "peaks": [[155.049194, 16.0], [183.045807, 17.0], [195.044998, 28.0], [211.039597, 26.0], [239.034103, 180.0], [253.050095, 11.0], [254.057495, 142.0], [267.028107, 96.0], [282.0112, 13.0], [282.052612, 846.0], [297.037598, 27.0], [297.076599, 999.0], [377.0336, 159.0], [377.066803, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 77.9358 Da; putative annotation: N/A; putative formula: HO-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328993", "EXTRACTSCAN": "7454", "SCANS": "7454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2910000000-3c7a28dad3b30abc846a"}, "peaks": [[57.033501, 44.0], [59.012901, 21.0], [71.012802, 19.0], [75.007797, 61.0], [85.028397, 50.0], [89.0233, 41.0], [99.007698, 196.0], [129.018295, 999.0], [141.018005, 13.0], [151.730804, 10.0], [159.029007, 89.0], [164.944199, 70.0], [177.039795, 309.0], [181.070801, 11.0], [208.970901, 134.0], [226.981003, 17.0], [236.9664, 25.0], [255.106903, 10.0], [255.135406, 33.0], [255.197601, 11.0], [255.233902, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 499.1491 Da; putative annotation: N/A; putative formula: C36H22NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "648.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328994", "EXTRACTSCAN": "7455", "SCANS": "7455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c9-6900000000-fbc49faa56c52bcbbc99"}, "peaks": [[55.397999, 94.0], [55.8316, 90.0], [58.277901, 98.0], [59.012699, 338.0], [71.012901, 356.0], [73.028297, 148.0], [85.028099, 114.0], [89.023598, 559.0], [101.023499, 336.0], [104.097801, 92.0], [113.023399, 277.0], [128.034302, 999.0], [131.033905, 511.0], [131.044205, 113.0], [149.044296, 254.0], [384.60199, 102.0], [447.407593, 109.0], [630.7453, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Ala (delta mass: 43.9681 Da; putative annotation: N/A; putative formula: CS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:5473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328995", "EXTRACTSCAN": "7456", "SCANS": "7456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-3df69ee5ad1449b43c76"}, "peaks": [[72.045303, 15.0], [73.039902, 41.0], [73.040199, 72.0], [73.040497, 96.0], [73.040802, 77.0], [73.0411, 45.0], [73.041397, 15.0], [88.038399, 18.0], [88.038803, 33.0], [88.0392, 115.0], [88.039597, 379.0], [88.039902, 701.0], [88.040298, 999.0], [88.040703, 876.0], [88.0411, 535.0], [88.041496, 222.0], [88.041901, 61.0], [88.042297, 21.0], [88.042702, 17.0], [99.055, 15.0], [99.055496, 47.0], [99.055901, 82.0], [99.056396, 108.0], [99.0569, 85.0], [99.057297, 50.0], [99.0578, 17.0], [101.070999, 29.0], [101.071503, 51.0], [101.071999, 68.0], [101.072502, 55.0], [101.072899, 32.0], [145.043701, 16.0], [145.044495, 25.0], [145.045303, 24.0], [145.058807, 15.0], [145.059601, 59.0], [145.060394, 155.0], [145.061203, 258.0], [145.062103, 309.0], [145.062897, 225.0], [145.063705, 125.0], [145.064606, 39.0], [146.099701, 19.0], [146.100494, 34.0], [146.101303, 46.0], [146.102203, 38.0], [146.102997, 23.0], [189.087204, 15.0], [189.088394, 19.0], [189.089706, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 216.021 Da; putative annotation: N/A; putative formula: C15H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:1070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328996", "EXTRACTSCAN": "7457", "SCANS": "7457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9300000000-10d3a71c68129b44b788"}, "peaks": [[51.023899, 11.0], [55.019001, 73.0], [57.034599, 47.0], [58.0061, 76.0], [59.0065, 10.0], [59.013901, 999.0], [67.019096, 39.0], [68.998299, 40.0], [69.034698, 362.0], [69.039001, 14.0], [71.014, 741.0], [72.993202, 102.0], [73.029602, 15.0], [81.0345, 19.0], [83.013901, 67.0], [85.029602, 166.0], [87.0093, 53.0], [89.017899, 14.0], [89.024597, 694.0], [89.030998, 24.0], [95.014198, 56.0], [97.029602, 256.0], [98.771599, 11.0], [99.009003, 37.0], [99.045502, 25.0], [101.024597, 352.0], [113.024498, 281.0], [119.035103, 272.0], [123.008698, 14.0], [123.046097, 11.0], [125.024597, 225.0], [127.040604, 29.0], [131.0354, 26.0], [133.3228, 11.0], [139.040604, 19.0], [141.019806, 24.0], [143.0354, 56.0], [149.044998, 14.0], [155.035995, 12.0], [158.235901, 11.0], [161.045898, 38.0], [167.0327, 31.0], [179.052307, 18.0], [189.566498, 10.0], [191.811493, 10.0], [208.764206, 11.0], [214.6763, 19.0], [255.763504, 10.0], [304.829102, 20.0], [305.045593, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 504.0836 Da; putative annotation: N/A; putative formula: C22H20N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328997", "EXTRACTSCAN": "7458", "SCANS": "7458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2900000000-83c97d89b726eac018de"}, "peaks": [[57.034599, 50.0], [67.887398, 37.0], [76.687897, 34.0], [85.029701, 141.0], [87.008797, 291.0], [111.008797, 777.0], [117.110603, 39.0], [119.175903, 46.0], [128.642303, 37.0], [173.004501, 55.0], [191.010895, 999.0], [191.748993, 41.0], [202.457199, 35.0], [216.520203, 54.0], [248.372604, 42.0], [304.825592, 59.0], [307.610107, 44.0], [363.064514, 46.0], [424.411285, 39.0], [504.088593, 44.0], [681.704712, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 526.2158 Da; putative annotation: N/A; putative formula: C37H26N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:4994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328998", "EXTRACTSCAN": "7459", "SCANS": "7459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-559155b9a4a6aa19a0ff"}, "peaks": [[71.012398, 12.0], [73.028, 30.0], [89.022499, 57.0], [97.027496, 40.0], [101.0242, 140.0], [113.021301, 11.0], [115.0383, 18.0], [119.035202, 23.0], [143.034897, 92.0], [161.0457, 999.0], [162.0495, 13.0], [163.047607, 22.0], [179.058105, 416.0], [181.055206, 13.0], [263.078613, 106.0], [281.088287, 17.0], [341.111908, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 174.0533 Da; putative annotation: N/A; putative formula: C8H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:8780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017328999", "EXTRACTSCAN": "7460", "SCANS": "7460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5849100000-cdd4574840165a29cdd1"}, "peaks": [[53.217999, 74.0], [55.412399, 75.0], [58.3974, 71.0], [65.3452, 79.0], [68.8125, 79.0], [77.497299, 77.0], [78.598602, 81.0], [81.714401, 93.0], [83.049797, 276.0], [84.028099, 71.0], [84.602898, 91.0], [91.273399, 87.0], [91.913399, 235.0], [92.867699, 93.0], [93.034203, 170.0], [94.459297, 84.0], [99.114098, 80.0], [105.812401, 88.0], [109.029602, 155.0], [111.045097, 207.0], [112.985397, 131.0], [117.427498, 93.0], [121.029602, 350.0], [121.485901, 78.0], [135.092407, 87.0], [147.045105, 162.0], [151.004196, 138.0], [155.035004, 159.0], [162.301407, 87.0], [164.012894, 87.0], [166.023102, 80.0], [167.139496, 88.0], [169.014206, 196.0], [178.998398, 94.0], [179.070999, 111.0], [182.538406, 92.0], [195.821701, 115.0], [205.087097, 966.0], [206.090393, 118.0], [231.588501, 105.0], [291.014313, 236.0], [300.027313, 999.0], [301.034088, 690.0], [302.038788, 195.0], [303.04071, 120.0], [327.124298, 711.0], [328.126801, 199.0], [413.104095, 129.0], [463.087494, 279.0], [464.09079, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 218.0396 Da; putative annotation: N/A; putative formula: C14H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:8997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329000", "EXTRACTSCAN": "7461", "SCANS": "7461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0039000000-4e71c2e04647b55fcf66"}, "peaks": [[83.049698, 177.0], [84.053001, 13.0], [89.023903, 10.0], [93.034103, 25.0], [109.029198, 22.0], [121.029297, 138.0], [122.0327, 12.0], [189.091995, 40.0], [205.086899, 236.0], [206.090195, 33.0], [211.074005, 114.0], [212.077194, 16.0], [227.068893, 395.0], [228.072006, 51.0], [311.109589, 13.0], [311.128815, 626.0], [312.132202, 163.0], [333.110901, 999.0], [334.11441, 237.0], [335.115387, 17.0], [351.10849, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 67.9864 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-rf:scan:1927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329001", "EXTRACTSCAN": "7462", "SCANS": "7462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-3890000000-7d2efaf16f67ebfdc5ae"}, "peaks": [[41.997101, 126.0], [57.020901, 126.0], [61.987202, 252.0], [83.023201, 126.0], [91.051903, 252.0], [92.029404, 126.0], [93.0298, 126.0], [96.955399, 252.0], [106.0345, 252.0], [107.041199, 126.0], [108.002998, 126.0], [111.005997, 126.0], [116.963898, 126.0], [119.049301, 126.0], [122.031898, 126.0], [123.038399, 252.0], [134.033295, 252.0], [135.040695, 252.0], [136.050201, 126.0], [137.015793, 126.0], [139.065002, 252.0], [142.0625, 126.0], [150.044495, 126.0], [151.117203, 126.0], [152.115707, 252.0], [159.032394, 126.0], [163.1026, 126.0], [175.111694, 126.0], [180.127502, 108.0], [181.111603, 126.0], [184.001694, 126.0], [187.052994, 126.0], [191.107407, 126.0], [205.1203, 126.0], [207.073395, 126.0], [211.0746, 378.0], [212.074203, 378.0], [214.090897, 252.0], [217.1306, 126.0], [219.035797, 126.0], [220.060394, 126.0], [223.037094, 126.0], [225.111404, 126.0], [228.018005, 126.0], [233.053894, 504.0], [235.074997, 999.0], [248.075195, 126.0], [251.023499, 126.0], [261.020905, 126.0], [279.064789, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 702.1995 Da; putative annotation: N/A; putative formula: C35H34N4O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:27:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329002", "EXTRACTSCAN": "7463", "SCANS": "7463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-5911000000-a1ea890272140b36f55a"}, "peaks": [[71.014, 643.0], [72.993401, 15.0], [73.029602, 205.0], [81.035004, 14.0], [83.014297, 86.0], [85.029999, 134.0], [87.009399, 103.0], [88.881699, 11.0], [89.0196, 20.0], [89.025002, 568.0], [95.014503, 86.0], [97.030403, 201.0], [99.009697, 55.0], [101.025398, 999.0], [111.010101, 13.0], [113.025703, 466.0], [115.0411, 29.0], [117.734901, 11.0], [119.035698, 264.0], [125.024902, 136.0], [131.035004, 91.0], [143.034897, 165.0], [145.227402, 12.0], [149.046005, 14.0], [160.193405, 12.0], [161.044601, 620.0], [161.057999, 23.0], [178.973404, 13.0], [179.054199, 418.0], [218.351395, 13.0], [221.065994, 554.0], [263.077515, 53.0], [281.088898, 13.0], [323.099213, 143.0], [341.109192, 167.0], [383.120209, 331.0], [409.989014, 14.0], [425.132996, 15.0], [485.150299, 54.0], [503.163208, 23.0], [507.424713, 12.0], [545.172607, 117.0], [570.340027, 13.0], [587.181824, 26.0], [604.181274, 15.0], [704.056213, 13.0], [707.219421, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin D1 (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230621_PGH1_ox:scan:2444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329003", "EXTRACTSCAN": "7464", "SCANS": "7464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0159000000-0a0e79829b094b7f798b"}, "peaks": [[59.013802, 19.0], [63.133202, 12.0], [64.387199, 14.0], [67.348701, 12.0], [95.3172, 13.0], [103.097702, 12.0], [109.065804, 25.0], [120.028801, 13.0], [123.081398, 46.0], [129.818604, 12.0], [140.745895, 12.0], [171.894501, 13.0], [177.127197, 12.0], [185.118103, 45.0], [191.144196, 79.0], [191.153198, 12.0], [193.123505, 66.0], [205.159607, 37.0], [207.138306, 21.0], [217.123199, 16.0], [219.175507, 28.0], [231.212204, 28.0], [235.133896, 326.0], [253.144608, 221.0], [268.286804, 14.0], [273.222198, 173.0], [275.201599, 165.0], [289.217285, 35.0], [291.233093, 20.0], [293.211792, 30.0], [299.202515, 16.0], [317.212097, 999.0], [335.222809, 879.0], [353.232697, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 356.1371 Da; putative annotation: N/A; putative formula: C19H20N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329004", "EXTRACTSCAN": "7465", "SCANS": "7465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3901000000-3c37d3204437450799cf"}, "peaks": [[57.8689, 28.0], [59.012901, 83.0], [60.043701, 28.0], [63.874001, 31.0], [71.013199, 48.0], [72.2621, 35.0], [75.008003, 77.0], [79.956902, 45.0], [80.074898, 36.0], [80.964203, 36.0], [85.029099, 407.0], [95.013603, 85.0], [99.0084, 156.0], [105.791496, 39.0], [113.024399, 988.0], [124.092903, 46.0], [144.466507, 36.0], [154.874603, 35.0], [157.133499, 36.0], [162.056107, 999.0], [175.024704, 340.0], [178.766907, 34.0], [187.006805, 632.0], [195.028503, 44.0], [201.790405, 37.0], [212.001907, 54.0], [278.354401, 41.0], [338.088806, 482.0], [360.070404, 145.0], [464.87851, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer (d18:1_24:0 2S OH) -N-[1,3-dihydroxyoctadec-4-en-2-yl]-2-hydroxytetracosanamide (delta mass: 46.0066 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "710.631000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329005", "EXTRACTSCAN": "7466", "SCANS": "7466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0022209000-0ae3e9934ffdc782c5ff"}, "peaks": [[237.222595, 37.0], [239.239304, 19.0], [250.253098, 11.0], [263.238708, 24.0], [266.249298, 101.0], [268.265015, 24.0], [280.263702, 18.0], [290.248901, 18.0], [298.274506, 54.0], [337.347198, 101.0], [365.341309, 40.0], [382.368286, 52.0], [383.352386, 86.0], [390.373688, 22.0], [408.384399, 197.0], [424.379395, 88.0], [426.394714, 28.0], [616.60498, 110.0], [632.601807, 25.0], [634.619385, 14.0], [646.616028, 61.0], [664.626526, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 152.0132 Da; putative annotation: N/A; putative formula: C6H5N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_34_EMR_04_1_JG_Hilic_neg-EMR_04_1_JG:scan:468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329006", "EXTRACTSCAN": "7467", "SCANS": "7467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0192000000-68fc53aa19c2ea75f081"}, "peaks": [[69.035103, 18.0], [71.051498, 49.0], [77.041603, 33.0], [121.028099, 50.0], [134.036301, 40.0], [147.009201, 90.0], [149.095306, 26.0], [151.013794, 20.0], [177.093002, 88.0], [221.081802, 999.0], [248.970901, 84.0], [268.901215, 401.0], [293.176086, 27.0], [328.989685, 38.0], [357.016602, 60.0], [373.040192, 41.0], [373.090515, 246.0], [373.131104, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 354.203 Da; putative annotation: N/A; putative formula: C23H32O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097179_n:scan:1055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329007", "EXTRACTSCAN": "7468", "SCANS": "7468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9701010000-27385468c794eda2338d"}, "peaks": [[54.155399, 146.0], [57.0331, 412.0], [59.012501, 999.0], [70.234001, 144.0], [71.012299, 884.0], [73.028, 210.0], [83.0121, 219.0], [85.0233, 179.0], [85.028, 344.0], [89.022903, 449.0], [99.007301, 281.0], [99.043404, 331.0], [101.022797, 593.0], [113.022903, 370.0], [117.046204, 190.0], [125.022797, 220.0], [137.023193, 218.0], [138.945908, 193.0], [153.018402, 320.0], [153.053894, 407.0], [161.0448, 402.0], [165.488495, 155.0], [175.559799, 200.0], [180.441193, 191.0], [189.112503, 314.0], [197.044601, 314.0], [265.026093, 187.0], [355.085297, 239.0], [371.206512, 280.0], [390.480194, 213.0], [403.911285, 212.0], [441.778107, 221.0], [533.165222, 439.0], [533.254272, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Ser (delta mass: 71.9843 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329008", "EXTRACTSCAN": "7469", "SCANS": "7469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-1910000000-ae67a3c398943021493a"}, "peaks": [[58.0284, 34.0], [60.0247, 13.0], [60.9916, 26.0], [72.0075, 33.0], [74.0233, 378.0], [77.380203, 14.0], [81.953499, 14.0], [82.064697, 22.0], [85.039398, 20.0], [87.4701, 15.0], [91.7985, 55.0], [92.227303, 15.0], [104.033699, 67.0], [107.682297, 15.0], [109.027603, 31.0], [112.075203, 26.0], [126.091103, 92.0], [130.0858, 109.0], [138.0914, 28.0], [139.086304, 19.0], [140.070496, 108.0], [141.101898, 40.0], [143.117798, 642.0], [146.959702, 33.0], [152.070404, 18.0], [153.018204, 52.0], [153.102203, 18.0], [155.117706, 446.0], [158.0811, 43.0], [165.102203, 56.0], [169.097198, 114.0], [171.112793, 46.0], [173.129105, 39.0], [174.954895, 17.0], [183.112793, 100.0], [187.0905, 33.0], [187.107803, 999.0], [193.137299, 17.0], [215.102997, 135.0], [217.118607, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 294.1828 Da; putative annotation: N/A; putative formula: C17H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_14:scan:3577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329009", "EXTRACTSCAN": "7470", "SCANS": "7470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0403-5960300000-130103b9469385ddd848"}, "peaks": [[52.133099, 14.0], [57.033501, 15.0], [59.012798, 97.0], [71.012802, 91.0], [72.992104, 22.0], [75.007698, 102.0], [85.028397, 331.0], [87.007599, 54.0], [89.023399, 38.0], [95.012802, 112.0], [99.007599, 155.0], [103.002602, 77.0], [111.007698, 11.0], [112.984596, 21.0], [113.004799, 10.0], [113.0233, 999.0], [113.043404, 12.0], [113.0457, 13.0], [114.026802, 20.0], [115.002602, 49.0], [117.018097, 80.0], [129.018204, 60.0], [139.002502, 13.0], [157.013107, 34.0], [175.023804, 366.0], [231.1745, 33.0], [249.185806, 21.0], [275.164795, 258.0], [276.167908, 22.0], [293.175293, 840.0], [294.178589, 71.0], [407.204712, 17.0], [451.197601, 19.0], [469.207214, 612.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 432.3605 Da; putative annotation: N/A; putative formula: C28H48O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_10:scan:2810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329010", "EXTRACTSCAN": "7471", "SCANS": "7471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-5900104000-4d8dfae5f68a3af68f71"}, "peaks": [[57.033501, 13.0], [59.012798, 96.0], [67.485703, 25.0], [67.490303, 15.0], [71.012703, 84.0], [72.991898, 21.0], [75.007599, 215.0], [85.028397, 299.0], [87.007698, 58.0], [89.0233, 41.0], [95.012802, 94.0], [99.007599, 155.0], [101.0233, 12.0], [103.002502, 64.0], [111.007401, 11.0], [112.984398, 24.0], [113.0233, 835.0], [114.026703, 19.0], [115.002701, 40.0], [117.018097, 90.0], [129.018295, 58.0], [139.003204, 12.0], [149.059692, 467.0], [150.063202, 17.0], [157.013199, 33.0], [175.023697, 240.0], [176.027603, 11.0], [416.329102, 16.0], [431.352203, 257.0], [432.356415, 32.0], [589.37323, 23.0], [607.384521, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 404.3649 Da; putative annotation: N/A; putative formula: C27H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_pool_1:scan:2876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329011", "EXTRACTSCAN": "7472", "SCANS": "7472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-5900320000-47082b37dd2f6971cca5"}, "peaks": [[56.8241, 12.0], [57.033501, 15.0], [59.012798, 106.0], [59.832401, 11.0], [68.9944, 29.0], [71.012802, 94.0], [72.991798, 25.0], [73.028, 15.0], [75.007599, 157.0], [85.028397, 334.0], [87.007301, 55.0], [89.022903, 46.0], [92.167, 13.0], [95.012497, 105.0], [99.007599, 183.0], [101.022202, 14.0], [101.5177, 11.0], [103.002296, 91.0], [111.007301, 13.0], [112.984398, 81.0], [113.003098, 13.0], [113.023201, 999.0], [113.0308, 10.0], [113.036598, 19.0], [113.048103, 17.0], [113.579002, 11.0], [114.026703, 14.0], [115.002296, 36.0], [117.018204, 110.0], [129.017899, 56.0], [152.145905, 12.0], [154.686798, 15.0], [157.012604, 40.0], [175.023605, 270.0], [402.13501, 14.0], [403.357391, 640.0], [403.417389, 32.0], [404.360107, 68.0], [561.380981, 16.0], [561.646484, 15.0], [579.009827, 14.0], [579.389282, 511.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 704.3631 Da; putative annotation: N/A; putative formula: C35H52N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:12557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329012", "EXTRACTSCAN": "7473", "SCANS": "7473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9610000000-aaf65ffac25bb8488d3c"}, "peaks": [[59.0131, 633.0], [62.3647, 57.0], [63.075802, 65.0], [64.289497, 64.0], [70.432602, 60.0], [71.013298, 578.0], [72.992401, 68.0], [73.028999, 167.0], [73.253502, 57.0], [75.283302, 61.0], [76.021301, 70.0], [85.029099, 71.0], [85.503601, 61.0], [85.570297, 60.0], [87.008301, 218.0], [89.024101, 999.0], [89.510101, 74.0], [91.335602, 70.0], [91.9132, 137.0], [94.922501, 66.0], [95.040497, 62.0], [95.132797, 69.0], [97.264603, 80.0], [101.0243, 665.0], [102.027901, 78.0], [105.7173, 77.0], [112.985497, 113.0], [113.024399, 451.0], [114.876297, 79.0], [119.034897, 262.0], [125.0243, 191.0], [131.035004, 144.0], [134.109695, 74.0], [134.713593, 80.0], [137.385696, 77.0], [143.0345, 111.0], [146.718903, 67.0], [161.045502, 204.0], [179.055801, 81.0], [221.066101, 118.0], [228.520905, 69.0], [246.203201, 68.0], [262.13739, 74.0], [277.133911, 87.0], [277.217407, 274.0], [286.326385, 83.0], [392.707397, 77.0], [430.822296, 97.0], [559.188477, 104.0], [776.502075, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 40.9956 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:PPL_RH2O_NEG_2:scan:3348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329013", "EXTRACTSCAN": "7474", "SCANS": "7474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1390000000-da2fbae0a41f0613d4b9"}, "peaks": [[50.750702, 52.0], [54.404499, 51.0], [62.224602, 59.0], [73.800301, 43.0], [74.109703, 52.0], [102.033897, 101.0], [105.369102, 55.0], [116.0494, 166.0], [120.524002, 56.0], [136.478195, 61.0], [141.553604, 46.0], [145.093903, 59.0], [149.1707, 52.0], [151.517807, 57.0], [154.794296, 53.0], [156.044495, 58.0], [218.204407, 273.0], [221.064102, 336.0], [234.071701, 232.0], [236.087997, 999.0], [280.089813, 72.0], [280.165192, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 60.0198 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:3528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329014", "EXTRACTSCAN": "7475", "SCANS": "7475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0201190000-37f3eed1d0857e08100a"}, "peaks": [[71.011902, 19.0], [85.031898, 41.0], [89.023102, 25.0], [96.958603, 114.0], [101.026299, 36.0], [113.0242, 52.0], [119.034302, 44.0], [131.036407, 46.0], [149.043198, 43.0], [161.044998, 169.0], [172.068802, 47.0], [179.054901, 83.0], [203.059601, 25.0], [257.126587, 43.0], [263.076508, 58.0], [293.0849, 46.0], [323.098206, 231.0], [325.118286, 64.0], [341.105194, 82.0], [413.120514, 36.0], [465.132111, 230.0], [503.165588, 999.0], [545.226624, 21.0], [563.05957, 126.0], [563.099487, 284.0], [563.137024, 42.0], [563.164124, 295.0], [563.1875, 32.0], [563.21283, 221.0], [563.245422, 116.0], [563.270996, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 232.0703 Da; putative annotation: N/A; putative formula: C9H16N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S3_W1:scan:1404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329015", "EXTRACTSCAN": "7476", "SCANS": "7476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0950100000-dfbe3d3e15bd04905c69"}, "peaks": [[116.073502, 186.0], [123.029404, 64.0], [126.001099, 162.0], [128.0215, 457.0], [130.0858, 197.0], [147.071701, 70.0], [165.060898, 148.0], [169.996704, 301.0], [174.087601, 152.0], [192.103302, 999.0], [209.126694, 83.0], [210.113602, 919.0], [210.131195, 84.0], [257.153107, 277.0], [269.117004, 95.0], [296.243103, 198.0], [442.201904, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine-3-monophosphate (delta mass: 136.0351 Da; putative annotation: N/A; putative formula: C8H8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:2022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329016", "EXTRACTSCAN": "7477", "SCANS": "7477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9225000000-637be1215aec8148437c"}, "peaks": [[62.734699, 33.0], [63.5606, 32.0], [72.911598, 43.0], [78.957497, 999.0], [81.602203, 45.0], [92.951302, 37.0], [96.967903, 311.0], [104.340302, 41.0], [134.045303, 130.0], [135.029099, 69.0], [154.913406, 41.0], [173.742996, 41.0], [180.065094, 44.0], [193.243195, 39.0], [211.0009, 66.0], [214.880798, 119.0], [226.013702, 53.0], [230.8004, 41.0], [232.882996, 91.0], [331.922913, 55.0], [346.053192, 791.0], [375.847809, 54.0], [407.817596, 40.0], [463.968414, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 277.1106 Da; putative annotation: N/A; putative formula: C18H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_86NEG:scan:3339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329017", "EXTRACTSCAN": "7478", "SCANS": "7478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-7960200000-027038f051d15bee89f0"}, "peaks": [[71.014, 72.0], [75.009003, 88.0], [83.014099, 12.0], [85.0298, 496.0], [87.009201, 73.0], [89.024696, 25.0], [95.014297, 202.0], [99.009201, 206.0], [101.024597, 12.0], [103.004204, 51.0], [111.009201, 12.0], [113.024902, 908.0], [115.004303, 48.0], [117.019897, 70.0], [129.020004, 56.0], [135.902603, 15.0], [157.014801, 22.0], [175.025803, 153.0], [183.069901, 10.0], [197.062103, 13.0], [198.069504, 17.0], [276.104706, 999.0], [434.127289, 21.0], [452.137909, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isokaempferide (delta mass: 300.0627 Da; putative annotation: N/A; putative formula: C12H20N2O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_BA10_01_3326:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329018", "EXTRACTSCAN": "7479", "SCANS": "7479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000000-312aeb37925768bf88c1"}, "peaks": [[152.652893, 27.0], [227.033295, 214.0], [237.118393, 71.0], [255.034103, 94.0], [256.043396, 113.0], [282.499115, 27.0], [284.034607, 999.0], [284.173309, 56.0], [299.058411, 464.0], [300.058105, 116.0], [511.235107, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(Z)-12-(3,5-dihydroxyphenyl)dodec-8-enyl]benzene-1,3-diol (delta mass: 384.2232 Da; putative annotation: N/A; putative formula: C15H28N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_BA8_01_3250:scan:406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329019", "EXTRACTSCAN": "7480", "SCANS": "7480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009000000-d0722ac4e21adc77f74f"}, "peaks": [[123.044998, 14.0], [135.046295, 20.0], [247.170395, 17.0], [313.222412, 20.0], [339.237213, 20.0], [341.214111, 40.0], [383.223602, 999.0], [384.229309, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 468.251 Da; putative annotation: N/A; putative formula: C28H36O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.526000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3306:scan:568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329020", "EXTRACTSCAN": "7481", "SCANS": "7481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-0040900000-6ae8ddd6f209e7d49ed3"}, "peaks": [[165.019699, 13.0], [179.036896, 13.0], [193.014893, 50.0], [205.015106, 49.0], [207.030899, 933.0], [208.032501, 30.0], [249.079193, 14.0], [250.085297, 21.0], [282.075897, 61.0], [443.286499, 11.0], [467.2453, 999.0], [468.248199, 168.0], [469.255005, 66.0], [470.258514, 11.0], [471.277802, 975.0], [472.281708, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bonactin (delta mass: 422.2243 Da; putative annotation: N/A; putative formula: C30H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_RE10_01_3180:scan:373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329021", "EXTRACTSCAN": "7482", "SCANS": "7482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0798000010-60697d424418ae9e0590"}, "peaks": [[111.082901, 48.0], [171.139801, 287.0], [183.105606, 390.0], [197.113998, 139.0], [201.118896, 63.0], [202.115402, 61.0], [215.128693, 898.0], [218.991699, 33.0], [223.098495, 54.0], [381.218414, 36.0], [399.239288, 999.0], [821.42218, 22.0], [821.464722, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 454.1439 Da; putative annotation: N/A; putative formula: C18H33O7P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "907.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_GG4_01_3138:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329022", "EXTRACTSCAN": "7483", "SCANS": "7483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0190400000-f6a654b46fcedc1cdec5"}, "peaks": [[113.024597, 40.0], [115.003098, 16.0], [117.032402, 11.0], [129.018906, 20.0], [159.044495, 14.0], [175.023697, 69.0], [247.076401, 26.0], [259.07431, 10.0], [275.069, 37.0], [276.078491, 38.0], [277.087189, 999.0], [278.090698, 53.0], [453.120209, 533.0], [454.122498, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dimethoxybenzoic acid (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:1144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329023", "EXTRACTSCAN": "7484", "SCANS": "7484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-79b8ee0afdc4b1064cdd"}, "peaks": [[59.012501, 132.0], [60.1129, 23.0], [79.955704, 153.0], [80.963501, 30.0], [96.870903, 30.0], [107.048897, 68.0], [109.027802, 56.0], [109.064903, 30.0], [119.048798, 55.0], [121.027901, 77.0], [122.036201, 50.0], [135.044006, 74.0], [137.059692, 428.0], [181.033493, 32.0], [181.038193, 19.0], [181.049805, 999.0], [181.085403, 602.0], [187.712402, 30.0], [227.361206, 32.0], [261.008698, 243.0], [261.043304, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 439.2037 Da; putative annotation: N/A; putative formula: C23H37NOS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "614.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329024", "EXTRACTSCAN": "7485", "SCANS": "7485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1903000000-d110cb4dfda27a342028"}, "peaks": [[59.0135, 46.0], [71.013603, 34.0], [75.008598, 17.0], [78.870499, 11.0], [85.029404, 88.0], [89.0243, 12.0], [92.063499, 13.0], [95.013802, 34.0], [99.008698, 37.0], [103.003799, 50.0], [112.664597, 10.0], [113.024399, 445.0], [117.019501, 28.0], [120.012398, 999.0], [129.018707, 11.0], [163.481598, 11.0], [175.024597, 222.0], [193.035294, 138.0], [246.991501, 16.0], [268.975708, 10.0], [317.138, 24.0], [317.175812, 623.0], [493.208008, 104.0], [597.913208, 13.0], [614.223572, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 320.0908 Da; putative annotation: N/A; putative formula: C17H12N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329025", "EXTRACTSCAN": "7486", "SCANS": "7486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-4901300000-300ba952d60f8649a68e"}, "peaks": [[50.8395, 33.0], [54.2439, 27.0], [59.0135, 120.0], [59.600498, 27.0], [62.491501, 28.0], [71.013603, 63.0], [75.008698, 66.0], [79.139099, 31.0], [83.2966, 31.0], [85.029297, 246.0], [91.924004, 32.0], [95.013603, 100.0], [99.008698, 153.0], [99.880203, 39.0], [102.719803, 37.0], [103.003502, 82.0], [113.024399, 999.0], [115.003998, 53.0], [117.019302, 77.0], [118.906799, 35.0], [129.019196, 37.0], [130.678101, 37.0], [137.024002, 222.0], [146.820908, 36.0], [175.024704, 319.0], [235.214096, 35.0], [235.831299, 34.0], [319.082611, 378.0], [422.783112, 40.0], [427.121887, 44.0], [429.248993, 39.0], [477.098907, 42.0], [495.11319, 440.0], [495.172607, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 346.128 Da; putative annotation: N/A; putative formula: C17H30O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329026", "EXTRACTSCAN": "7487", "SCANS": "7487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2090000000-b4363daf5f2380c12ce0"}, "peaks": [[56.150799, 52.0], [65.027397, 46.0], [72.266602, 45.0], [79.957199, 61.0], [80.965103, 80.0], [166.280197, 48.0], [179.998703, 50.0], [212.002106, 999.0], [250.047195, 46.0], [376.050598, 53.0], [393.944397, 59.0], [453.154205, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 88.0166 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:4_Col_0h:scan:3064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329027", "EXTRACTSCAN": "7488", "SCANS": "7488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0910000000-574ca1b3a37d3900bb7e"}, "peaks": [[56.056999, 15.0], [79.416702, 13.0], [80.351196, 12.0], [83.024101, 21.0], [87.008003, 29.0], [88.469902, 11.0], [91.021004, 14.0], [96.959198, 81.0], [103.644997, 12.0], [107.633598, 12.0], [112.984802, 17.0], [113.908096, 12.0], [119.794701, 15.0], [121.028503, 14.0], [133.0289, 44.0], [134.036407, 631.0], [137.024002, 81.0], [138.154297, 12.0], [139.039093, 22.0], [149.060196, 201.0], [165.055099, 14.0], [172.213699, 12.0], [178.026901, 388.0], [193.050201, 999.0], [214.926193, 16.0], [216.922501, 239.0], [234.932602, 95.0], [281.10611, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 300.1935 Da; putative annotation: N/A; putative formula: C16H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:5666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329028", "EXTRACTSCAN": "7489", "SCANS": "7489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-5910800000-56ea6c2826167b0ca9c9"}, "peaks": [[51.293701, 28.0], [57.7794, 26.0], [59.012798, 90.0], [66.580597, 30.0], [69.738998, 28.0], [71.012802, 380.0], [73.028397, 116.0], [76.625801, 28.0], [82.886803, 29.0], [83.012703, 49.0], [85.028397, 89.0], [89.023399, 103.0], [99.007698, 63.0], [101.0233, 360.0], [109.045097, 27.0], [113.0233, 256.0], [118.522003, 26.0], [119.033699, 43.0], [123.309799, 29.0], [127.748398, 27.0], [130.111206, 28.0], [159.029007, 75.0], [161.044601, 722.0], [179.223206, 33.0], [199.242294, 29.0], [217.634995, 33.0], [248.111404, 28.0], [253.181, 36.0], [271.02359, 33.0], [299.019592, 57.0], [303.502594, 54.0], [392.679596, 31.0], [415.23291, 999.0], [461.072296, 217.0], [461.23819, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 192.0423 Da; putative annotation: N/A; putative formula: C10H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329029", "EXTRACTSCAN": "7490", "SCANS": "7490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3900000000-1c80494f0dc875d78d19"}, "peaks": [[57.034302, 19.0], [59.013599, 143.0], [71.013702, 75.0], [72.992996, 20.0], [75.008698, 63.0], [85.029404, 348.0], [87.008499, 43.0], [89.0243, 24.0], [95.013802, 126.0], [99.008698, 151.0], [103.003601, 71.0], [111.008904, 13.0], [113.024399, 893.0], [115.003601, 33.0], [117.019501, 65.0], [129.019302, 51.0], [157.014297, 24.0], [173.044998, 25.0], [175.024506, 165.0], [191.035004, 999.0], [367.06601, 51.0], [367.215698, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 27.0332 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_24:scan:1064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329030", "EXTRACTSCAN": "7491", "SCANS": "7491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-f95c817a1c6dc18dfc37"}, "peaks": [[68.0494, 21.0], [70.704002, 24.0], [83.827202, 235.0], [91.180496, 67.0], [96.928902, 115.0], [97.867798, 79.0], [101.121597, 28.0], [107.041603, 18.0], [111.120903, 14.0], [113.166702, 18.0], [122.923302, 28.0], [124.049698, 23.0], [125.036797, 999.0], [125.922798, 48.0], [127.033501, 44.0], [127.943398, 106.0], [130.779907, 30.0], [139.086395, 33.0], [141.359894, 45.0], [141.995895, 330.0], [150.950394, 524.0], [169.044006, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 225.0602 Da; putative annotation: N/A; putative formula: C5H11N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329031", "EXTRACTSCAN": "7492", "SCANS": "7492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0900000000-ddca6976482c8a630724"}, "peaks": [[69.210197, 13.0], [71.013199, 18.0], [72.9925, 28.0], [85.028801, 39.0], [87.007896, 107.0], [101.023499, 19.0], [109.028503, 67.0], [125.023399, 75.0], [127.039101, 200.0], [133.279694, 16.0], [152.657898, 14.0], [153.018295, 103.0], [171.0289, 805.0], [172.032501, 24.0], [173.540894, 160.0], [187.023895, 20.0], [189.039398, 999.0], [190.042801, 42.0], [191.038406, 18.0], [191.054993, 350.0], [192.058899, 30.0], [205.034607, 17.0], [207.049805, 26.0], [216.763794, 16.0], [223.044495, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Caftaric acid (delta mass: 79.9563 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060152:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329032", "EXTRACTSCAN": "7493", "SCANS": "7493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0629000000-93166a1c446a386817fd"}, "peaks": [[131.477707, 23.0], [131.496597, 19.0], [131.501099, 12.0], [131.507095, 19.0], [131.513, 10.0], [131.520996, 40.0], [131.537704, 19.0], [131.581497, 10.0], [131.890503, 10.0], [135.044601, 16.0], [149.008896, 399.0], [179.034698, 193.0], [180.038605, 13.0], [240.980698, 142.0], [258.991486, 106.0], [311.040314, 999.0], [312.041809, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Leu (delta mass: 180.0578 Da; putative annotation: N/A; putative formula: C13H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:1791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329033", "EXTRACTSCAN": "7494", "SCANS": "7494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0790000000-f641aaf37efc0afa12dc"}, "peaks": [[58.034199, 43.0], [73.039902, 32.0], [130.087006, 128.0], [143.118896, 117.0], [155.117004, 58.0], [173.088196, 80.0], [173.098801, 25.0], [187.108795, 551.0], [217.000793, 82.0], [217.119202, 999.0], [311.905609, 16.0], [397.055695, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 418.3453 Da; putative annotation: N/A; putative formula: C27H46O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096925_n:scan:2220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329034", "EXTRACTSCAN": "7495", "SCANS": "7495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rl-8900120000-f5d2b41f013960fb5d86"}, "peaks": [[50.573601, 21.0], [53.229801, 24.0], [56.252899, 23.0], [57.033001, 67.0], [59.012402, 268.0], [61.704201, 31.0], [71.012199, 88.0], [72.9916, 41.0], [73.027901, 26.0], [75.007401, 348.0], [75.011398, 48.0], [81.564903, 32.0], [85.028, 534.0], [87.007103, 82.0], [89.022797, 75.0], [95.012299, 161.0], [99.007301, 242.0], [103.002296, 69.0], [113.023003, 999.0], [115.002098, 68.0], [117.017998, 140.0], [117.429298, 29.0], [129.018097, 76.0], [135.043793, 468.0], [138.740707, 28.0], [155.071503, 29.0], [175.023804, 165.0], [197.118195, 41.0], [402.313202, 54.0], [417.335999, 207.0], [450.117798, 37.0], [472.996796, 37.0], [577.839783, 32.0], [593.369873, 644.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Anserine; LC-tDDA; CE10 (delta mass: 342.1176 Da; putative annotation: N/A; putative formula: C13H18N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096930_n:scan:132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329035", "EXTRACTSCAN": "7496", "SCANS": "7496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2490000000-1e30ea6b7aa7451514d1"}, "peaks": [[58.0284, 39.0], [78.957603, 43.0], [87.054802, 22.0], [96.958801, 62.0], [96.968102, 77.0], [126.904099, 15.0], [151.050201, 13.0], [166.097595, 86.0], [167.020004, 48.0], [168.076797, 321.0], [195.123596, 18.0], [238.901306, 74.0], [239.1147, 999.0], [441.384094, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 182.0477 Da; putative annotation: N/A; putative formula: C3H10N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4a-B-CC:scan:5353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329036", "EXTRACTSCAN": "7497", "SCANS": "7497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-7590000000-530571e6dc5a5f9bae96"}, "peaks": [[57.0331, 62.0], [58.036201, 15.0], [59.0098, 12.0], [59.012199, 95.0], [62.368, 14.0], [71.012299, 69.0], [79.867104, 16.0], [84.002296, 16.0], [84.020203, 35.0], [85.028, 796.0], [86.030998, 168.0], [87.007004, 21.0], [87.031898, 125.0], [89.022697, 60.0], [96.599297, 14.0], [96.958801, 23.0], [101.022697, 19.0], [103.002098, 32.0], [109.601097, 18.0], [111.007301, 35.0], [129.018005, 54.0], [131.021896, 34.0], [133.013199, 29.0], [135.018204, 21.0], [147.028702, 25.0], [149.033005, 22.0], [149.095795, 39.0], [156.580002, 17.0], [191.019104, 249.0], [192.022202, 134.0], [193.023407, 331.0], [209.029602, 496.0], [210.033096, 351.0], [211.034195, 999.0], [259.012695, 35.0], [373.080414, 29.0], [373.150085, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 43.0036 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048150TP24_1Philic_P3A7_01_14243:scan:2054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329037", "EXTRACTSCAN": "7498", "SCANS": "7498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9700000000-928f0edc97581de50a92"}, "peaks": [[41.002701, 205.0], [41.998699, 999.0], [42.099998, 39.0], [43.018902, 67.0], [45.994999, 53.0], [55.018902, 114.0], [59.013901, 834.0], [59.181599, 39.0], [59.327999, 52.0], [65.013802, 82.0], [71.014297, 276.0], [71.644897, 43.0], [79.958199, 74.0], [85.029404, 98.0], [87.008499, 91.0], [89.021698, 165.0], [90.008499, 71.0], [99.926003, 56.0], [100.009399, 61.0], [100.9254, 52.0], [101.023903, 257.0], [101.218597, 46.0], [101.290604, 30.0], [113.024101, 120.0], [113.3022, 34.0], [119.035004, 356.0], [120.999298, 39.0], [121.0187, 68.0], [127.419098, 37.0], [129.018997, 73.0], [136.936798, 94.0], [143.036194, 46.0], [160.998901, 70.0], [163.0625, 120.0], [166.017197, 74.0], [168.865601, 88.0], [169.014008, 67.0], [174.953903, 110.0], [177.050995, 59.0], [177.404297, 40.0], [181.071304, 450.0], [181.174896, 34.0], [181.334305, 48.0], [181.3564, 39.0], [181.933395, 65.0], [182.075897, 77.0], [189.025803, 53.0], [198.076904, 65.0], [209.019806, 30.0], [221.072205, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 353.0721 Da; putative annotation: N/A; putative formula: C19H15NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329038", "EXTRACTSCAN": "7499", "SCANS": "7499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0940000000-1487e306b20626c25101"}, "peaks": [[57.0331, 12.0], [61.987, 31.0], [81.033096, 76.0], [83.012398, 39.0], [92.179298, 15.0], [93.033203, 76.0], [107.012497, 11.0], [112.984299, 674.0], [119.048897, 83.0], [123.0439, 271.0], [124.047302, 16.0], [125.023201, 140.0], [135.044296, 14.0], [149.022995, 22.0], [151.002502, 32.0], [167.033997, 882.0], [168.037094, 69.0], [179.034103, 91.0], [180.037292, 10.0], [180.972107, 79.0], [189.054901, 13.0], [191.034897, 11.0], [229.086807, 17.0], [248.960205, 175.0], [273.076996, 999.0], [274.080414, 147.0], [316.947601, 43.0], [357.028198, 13.0], [358.054688, 80.0], [435.129791, 88.0], [436.132812, 23.0], [520.106873, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 280.1148 Da; putative annotation: N/A; putative formula: C16H16N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:9433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329039", "EXTRACTSCAN": "7500", "SCANS": "7500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5269000000-11955c76248c49bc02ae"}, "peaks": [[53.801701, 80.0], [53.974899, 73.0], [58.951302, 71.0], [59.013, 88.0], [66.457802, 89.0], [71.013, 121.0], [77.286797, 72.0], [77.706398, 87.0], [77.750298, 83.0], [83.049599, 156.0], [97.676598, 77.0], [101.024399, 106.0], [121.029297, 235.0], [137.024002, 88.0], [157.3862, 86.0], [205.086502, 725.0], [206.091003, 111.0], [220.354202, 88.0], [239.819702, 86.0], [259.140289, 89.0], [304.410095, 89.0], [327.123596, 999.0], [328.127411, 339.0], [345.940094, 86.0], [389.6185, 117.0], [483.149689, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 242.093 Da; putative annotation: N/A; putative formula: C9H15N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1101M_20210406_9wk_RBG:scan:2870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329040", "EXTRACTSCAN": "7501", "SCANS": "7501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-9862100000-64ca05a4d54f455364ea"}, "peaks": [[52.1003, 70.0], [55.609798, 70.0], [56.815201, 69.0], [56.824001, 70.0], [59.012798, 139.0], [61.755001, 75.0], [61.9258, 73.0], [63.559898, 80.0], [68.412903, 81.0], [75.007599, 209.0], [75.294098, 120.0], [75.295303, 70.0], [80.138397, 75.0], [82.779099, 74.0], [85.028397, 368.0], [87.007599, 105.0], [93.899498, 70.0], [94.575401, 72.0], [95.012703, 148.0], [99.007599, 251.0], [110.957497, 81.0], [112.474098, 67.0], [113.0233, 999.0], [113.114403, 81.0], [121.028297, 126.0], [137.934494, 71.0], [142.9702, 92.0], [149.929504, 74.0], [156.780594, 76.0], [158.238693, 82.0], [162.024307, 85.0], [175.023605, 216.0], [175.660797, 82.0], [179.879898, 70.0], [200.108398, 75.0], [203.685501, 70.0], [203.7603, 72.0], [209.9104, 90.0], [215.119598, 945.0], [222.593903, 93.0], [241.086105, 273.0], [267.665314, 81.0], [304.002991, 357.0], [314.339813, 75.0], [329.519409, 85.0], [376.635895, 79.0], [393.764404, 82.0], [404.867401, 81.0], [405.4086, 80.0], [417.118011, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380770-01_C20H22N2O10_Uridine, 2'-acetate 3'-(4-hydroxy-2-methoxy-6-methylbenzoate) (delta mass: 450.1213 Da; putative annotation: N/A; putative formula: C27H18N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8295:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329041", "EXTRACTSCAN": "7502", "SCANS": "7502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ea-0911200000-16859286b605108b2061"}, "peaks": [[108.044502, 16.0], [110.0243, 59.0], [111.019302, 999.0], [112.039703, 23.0], [122.036598, 86.0], [124.039803, 15.0], [134.022003, 15.0], [135.0439, 19.0], [137.059799, 248.0], [138.053696, 17.0], [152.034302, 187.0], [153.030396, 24.0], [154.048492, 14.0], [164.036606, 38.0], [170.0439, 31.0], [179.044907, 12.0], [181.050201, 487.0], [182.047104, 142.0], [194.045197, 125.0], [200.055603, 114.0], [224.056595, 15.0], [225.0513, 79.0], [242.070297, 16.0], [243.062393, 78.0], [253.071899, 30.0], [272.096893, 18.0], [346.091888, 167.0], [364.104614, 26.0], [389.099487, 200.0], [390.101013, 25.0], [406.114105, 273.0], [407.111694, 29.0], [449.120605, 362.0], [450.12619, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 257.1706 Da; putative annotation: N/A; putative formula: C17H24NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329042", "EXTRACTSCAN": "7503", "SCANS": "7503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9616000000-a1bc4216257642a4d625"}, "peaks": [[50.784801, 128.0], [51.297901, 137.0], [59.013901, 999.0], [60.0173, 174.0], [70.114799, 141.0], [71.013901, 804.0], [71.749901, 147.0], [73.0298, 218.0], [85.029404, 194.0], [89.024597, 306.0], [92.080803, 160.0], [101.024498, 508.0], [102.027702, 220.0], [105.223396, 163.0], [107.308899, 201.0], [113.024498, 382.0], [144.352005, 191.0], [161.045502, 266.0], [180.472702, 202.0], [192.830093, 175.0], [228.169006, 287.0], [257.549713, 204.0], [300.996307, 368.0], [301.999695, 436.0], [303.001007, 573.0], [304.007996, 521.0], [390.221191, 498.0], [400.330688, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 200.0697 Da; putative annotation: N/A; putative formula: C10H8N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_A1:scan:1048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329043", "EXTRACTSCAN": "7504", "SCANS": "7504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-8952000000-9f29628c09ec46c8f723"}, "peaks": [[53.392601, 85.0], [53.851002, 88.0], [55.1973, 77.0], [56.616501, 91.0], [59.013302, 289.0], [71.013496, 199.0], [75.835899, 94.0], [76.983002, 90.0], [78.9589, 265.0], [83.050003, 162.0], [89.024002, 719.0], [101.024803, 229.0], [113.024597, 176.0], [119.035599, 182.0], [143.035004, 104.0], [151.039902, 115.0], [161.045395, 100.0], [167.035599, 152.0], [168.043701, 210.0], [179.0569, 111.0], [189.092499, 835.0], [223.905106, 127.0], [229.379593, 118.0], [295.134491, 999.0], [311.0802, 147.0], [359.035492, 125.0], [360.73291, 119.0], [370.441711, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 148.2553 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.379000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:13738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329044", "EXTRACTSCAN": "7505", "SCANS": "7505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4449500000-d053c05715057f0cc09a"}, "peaks": [[50.8316, 37.0], [54.012699, 43.0], [60.111099, 46.0], [61.1092, 50.0], [71.013397, 53.0], [76.025803, 44.0], [83.049896, 187.0], [83.188004, 49.0], [84.8153, 49.0], [87.569901, 45.0], [98.0541, 44.0], [119.383202, 51.0], [121.029602, 275.0], [121.438797, 41.0], [130.944199, 76.0], [148.535004, 48.0], [199.134003, 131.0], [203.070999, 59.0], [205.086899, 618.0], [293.213287, 56.0], [301.035614, 230.0], [327.123688, 999.0], [380.303192, 59.0], [391.107391, 53.0], [407.173401, 54.0], [439.455688, 52.0], [453.285187, 52.0], [461.898987, 57.0], [462.091492, 46.0], [475.34549, 90.0], [475.378906, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 144.115 Da; putative annotation: N/A; putative formula: C8H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S1:scan:3708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329045", "EXTRACTSCAN": "7506", "SCANS": "7506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8902000000-5e77b49c03fda346537b"}, "peaks": [[53.925701, 18.0], [55.228298, 23.0], [57.0331, 113.0], [59.012402, 24.0], [61.9869, 89.0], [75.814301, 21.0], [85.023903, 25.0], [85.028, 999.0], [85.033203, 30.0], [89.029999, 19.0], [111.007599, 25.0], [112.913002, 20.0], [124.893997, 21.0], [129.017899, 220.0], [143.1064, 28.0], [147.028793, 170.0], [151.152496, 26.0], [184.473007, 21.0], [186.998596, 40.0], [191.018906, 919.0], [192.021606, 27.0], [210.981705, 26.0], [230.986801, 28.0], [252.990295, 23.0], [317.124786, 29.0], [334.997498, 46.0], [335.135406, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 79.9552 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329046", "EXTRACTSCAN": "7507", "SCANS": "7507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-5329000000-367855eb1e7e2339b844"}, "peaks": [[53.140301, 67.0], [57.178902, 81.0], [58.088902, 69.0], [60.8452, 79.0], [77.505798, 76.0], [79.956001, 384.0], [83.048897, 420.0], [91.868797, 123.0], [93.033302, 84.0], [94.559196, 80.0], [96.958603, 87.0], [121.028603, 232.0], [182.739899, 93.0], [185.814606, 85.0], [189.091599, 570.0], [205.087402, 398.0], [217.050003, 180.0], [231.475296, 104.0], [278.169586, 95.0], [311.129211, 462.0], [319.193298, 400.0], [323.093597, 378.0], [364.187988, 119.0], [391.085785, 999.0], [391.173615, 193.0], [391.216187, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 244.0554 Da; putative annotation: N/A; putative formula: C16H9N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:4359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329047", "EXTRACTSCAN": "7508", "SCANS": "7508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0012-0900000000-25800c45826e3505d1f8"}, "peaks": [[63.152401, 42.0], [73.380798, 37.0], [73.678001, 41.0], [123.008698, 393.0], [136.804993, 45.0], [138.032303, 718.0], [147.658493, 52.0], [153.055893, 156.0], [166.998703, 176.0], [182.022003, 839.0], [197.045502, 999.0], [247.994095, 46.0], [276.943909, 56.0], [280.5755, 50.0], [325.88089, 53.0], [359.099487, 252.0], [440.950897, 58.0], [441.100189, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 85.016 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329048", "EXTRACTSCAN": "7509", "SCANS": "7509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-82d3c410d43feebe8e43"}, "peaks": [[71.012199, 66.0], [71.262604, 28.0], [72.9916, 55.0], [74.023102, 64.0], [79.021004, 26.0], [80.819801, 28.0], [85.027802, 194.0], [90.546204, 28.0], [94.626999, 27.0], [96.0438, 177.0], [97.028, 72.0], [99.007004, 53.0], [111.0075, 37.0], [112.038399, 39.0], [116.033897, 104.0], [128.513, 30.0], [129.017807, 999.0], [138.054306, 47.0], [140.033707, 91.0], [159.028595, 404.0], [182.044403, 31.0], [203.018494, 62.0], [207.311905, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 144.0422 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C7:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329049", "EXTRACTSCAN": "7510", "SCANS": "7510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xs-9720410000-7c07b3a598eb3cbed79b"}, "peaks": [[53.966099, 135.0], [56.767399, 155.0], [57.034, 482.0], [58.939499, 172.0], [66.195297, 144.0], [69.574501, 149.0], [76.443497, 164.0], [84.872101, 155.0], [93.280403, 164.0], [95.924103, 178.0], [101.0243, 293.0], [109.765404, 151.0], [118.924698, 313.0], [125.097397, 201.0], [143.358002, 188.0], [166.028305, 237.0], [181.051804, 278.0], [299.166687, 586.0], [461.21759, 999.0], [515.904297, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 99.0696 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329050", "EXTRACTSCAN": "7511", "SCANS": "7511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ht9-2910000000-96837b8111666ee01dc1"}, "peaks": [[58.4408, 36.0], [59.012402, 138.0], [71.012604, 65.0], [80.963997, 130.0], [85.028503, 52.0], [87.007599, 146.0], [89.023102, 252.0], [91.038902, 37.0], [92.1353, 33.0], [100.038902, 268.0], [101.023499, 162.0], [108.068604, 32.0], [112.039398, 535.0], [113.023102, 30.0], [116.070297, 723.0], [119.033897, 59.0], [128.033707, 150.0], [129.017593, 40.0], [130.086105, 209.0], [132.065796, 34.0], [154.0495, 69.0], [154.062195, 41.0], [157.993393, 45.0], [159.028702, 56.0], [174.076706, 999.0], [202.071304, 186.0], [229.824005, 33.0], [294.068909, 49.0], [294.120514, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329051", "EXTRACTSCAN": "7512", "SCANS": "7512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zn9-7920000000-87d33c7bf21841c456d7"}, "peaks": [[59.0145, 694.0], [80.965401, 163.0], [82.960503, 411.0], [122.043602, 299.0], [123.045403, 301.0], [151.041504, 999.0], [211.106293, 394.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S3_W1:scan:1439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329052", "EXTRACTSCAN": "7513", "SCANS": "7513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-7900000000-977c0a5d143e73f5b121"}, "peaks": [[55.019901, 286.0], [57.037201, 262.0], [59.014198, 385.0], [69.038902, 144.0], [71.013901, 32.0], [81.036301, 35.0], [83.013901, 334.0], [85.028198, 178.0], [87.0084, 252.0], [97.030403, 152.0], [99.046898, 307.0], [108.021599, 120.0], [111.009102, 508.0], [113.022797, 369.0], [123.045502, 299.0], [125.023399, 999.0], [143.033798, 92.0], [167.037003, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 606.2018 Da; putative annotation: N/A; putative formula: C29H34N8OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329053", "EXTRACTSCAN": "7514", "SCANS": "7514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zi9-9520100000-a047f232d62868f0dc50"}, "peaks": [[51.7094, 181.0], [52.139599, 166.0], [52.340801, 182.0], [54.251301, 172.0], [58.552299, 163.0], [59.0131, 580.0], [60.170399, 173.0], [62.455799, 205.0], [70.569504, 193.0], [71.013199, 664.0], [71.815201, 193.0], [73.028801, 217.0], [73.401901, 181.0], [74.898003, 181.0], [75.008102, 494.0], [78.405098, 190.0], [80.159798, 199.0], [89.023903, 999.0], [89.787201, 180.0], [94.813301, 203.0], [94.970703, 196.0], [101.0242, 723.0], [103.003403, 744.0], [104.422897, 189.0], [113.0243, 428.0], [119.034897, 217.0], [135.603195, 208.0], [168.423294, 207.0], [172.798492, 186.0], [179.056107, 396.0], [181.582397, 196.0], [190.007599, 208.0], [209.066696, 496.0], [225.376297, 197.0], [231.679306, 195.0], [238.244598, 219.0], [244.5961, 245.0], [264.126892, 221.0], [351.774109, 222.0], [431.603088, 294.0], [466.126801, 226.0], [474.497314, 280.0], [485.503113, 209.0], [750.341919, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 542.3086 Da; putative annotation: N/A; putative formula: C41H38N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:13077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329054", "EXTRACTSCAN": "7515", "SCANS": "7515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9862000000-5c498d83e70c484118eb"}, "peaks": [[51.046101, 96.0], [59.013199, 615.0], [63.872799, 100.0], [65.742203, 96.0], [71.013199, 407.0], [72.343697, 85.0], [74.688698, 95.0], [82.300003, 103.0], [85.029099, 129.0], [87.0084, 141.0], [89.024002, 637.0], [91.672096, 109.0], [96.443298, 95.0], [101.0242, 547.0], [113.024597, 248.0], [119.034798, 173.0], [121.102798, 115.0], [122.746902, 109.0], [125.0242, 273.0], [129.642502, 105.0], [133.247101, 109.0], [136.346893, 115.0], [143.035004, 169.0], [151.725906, 106.0], [159.962997, 117.0], [161.045395, 215.0], [179.056595, 127.0], [180.041504, 104.0], [235.082794, 379.0], [277.217499, 999.0], [278.220795, 262.0], [279.233185, 168.0], [280.396698, 112.0], [320.237213, 114.0], [333.645111, 122.0], [355.1297, 121.0], [397.134705, 320.0], [415.146515, 139.0], [498.3638, 112.0], [509.290497, 113.0], [634.58783, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 586.3879 Da; putative annotation: N/A; putative formula: C36H58O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329055", "EXTRACTSCAN": "7516", "SCANS": "7516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9561012000-98aee31dd4e875963b2e"}, "peaks": [[57.264198, 109.0], [59.012798, 279.0], [71.012901, 214.0], [71.960999, 125.0], [72.956398, 100.0], [74.469498, 97.0], [75.542999, 117.0], [82.927902, 101.0], [89.023598, 289.0], [95.729897, 107.0], [101.023399, 193.0], [105.0009, 112.0], [109.6325, 117.0], [113.024498, 178.0], [118.8526, 118.0], [126.904099, 146.0], [128.822296, 106.0], [218.228195, 999.0], [291.195007, 150.0], [303.163208, 208.0], [554.153076, 139.0], [595.36499, 118.0], [603.388672, 258.0], [633.315918, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 826.2941 Da; putative annotation: N/A; putative formula: C50H54N2O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B7:scan:701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329056", "EXTRACTSCAN": "7517", "SCANS": "7517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ac-9740000000-e0322898ddcb81017a35"}, "peaks": [[50.6092, 38.0], [51.933498, 33.0], [53.751202, 33.0], [59.013199, 456.0], [68.047203, 45.0], [71.013298, 538.0], [89.024002, 999.0], [97.029404, 78.0], [99.0084, 99.0], [101.024399, 150.0], [113.024696, 130.0], [119.035202, 62.0], [125.0243, 613.0], [131.035004, 229.0], [143.035904, 45.0], [149.045502, 251.0], [161.044998, 56.0], [168.042999, 85.0], [172.950699, 44.0], [183.067703, 71.0], [191.057404, 96.0], [205.834106, 46.0], [233.067505, 297.0], [261.161896, 44.0], [293.088287, 899.0], [477.160492, 94.0], [583.492188, 47.0], [650.539978, 49.0], [836.312012, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 132.0576 Da; putative annotation: N/A; putative formula: C9H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329057", "EXTRACTSCAN": "7518", "SCANS": "7518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900000000-6a1ab1a13af0e338bfc0"}, "peaks": [[89.039803, 12.0], [91.055298, 13.0], [93.0345, 22.0], [106.042503, 15.0], [107.050301, 52.0], [117.034698, 29.0], [119.050301, 35.0], [133.029602, 73.0], [134.037399, 359.0], [134.043396, 10.0], [135.045197, 917.0], [135.051193, 22.0], [135.054398, 19.0], [146.961304, 21.0], [147.045197, 52.0], [147.918304, 10.0], [163.040207, 35.0], [174.956207, 26.0], [179.035004, 999.0], [179.044296, 20.0], [179.048996, 17.0], [202.078796, 109.0], [202.095703, 27.0], [202.100693, 15.0], [311.092712, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 672.3195 Da; putative annotation: N/A; putative formula: C34H48N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329058", "EXTRACTSCAN": "7519", "SCANS": "7519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9610000040-37099cb883c77cc2646e"}, "peaks": [[59.013302, 807.0], [62.382801, 132.0], [65.583504, 109.0], [71.013298, 417.0], [79.260201, 139.0], [79.411697, 152.0], [89.024101, 268.0], [91.735199, 127.0], [101.0242, 343.0], [113.024399, 379.0], [119.035004, 281.0], [142.393295, 148.0], [179.056107, 308.0], [179.560806, 158.0], [223.492004, 151.0], [251.259796, 150.0], [267.833588, 155.0], [364.491211, 160.0], [805.37323, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bestatin (delta mass: 308.1729 Da; putative annotation: N/A; putative formula: C18H29PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Doentes:scan:2686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329059", "EXTRACTSCAN": "7520", "SCANS": "7520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0906000000-325063a549d5249e0a5c"}, "peaks": [[72.992897, 53.0], [86.024597, 15.0], [114.0923, 194.0], [115.055099, 15.0], [127.0765, 15.0], [130.087204, 852.0], [131.049896, 57.0], [133.065704, 97.0], [142.087204, 74.0], [144.102707, 88.0], [146.060806, 19.0], [153.102905, 14.0], [170.081696, 18.0], [188.093094, 36.0], [246.148407, 23.0], [263.176086, 68.0], [307.165985, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 62.3078 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S081:scan:30606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329060", "EXTRACTSCAN": "7521", "SCANS": "7521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0109000000-eec1bee3875b764c4ab6"}, "peaks": [[183.005798, 142.0], [184.012497, 47.0], [325.185608, 999.0], [326.183685, 126.0], [381.093292, 273.0], [383.243988, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 180.9948 Da; putative annotation: N/A; putative formula: C6H3N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_2243_10L_TP1_2:scan:4969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329061", "EXTRACTSCAN": "7522", "SCANS": "7522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-fc6d3eab9c2a1432d27b"}, "peaks": [[64.952301, 185.0], [65.843498, 49.0], [68.262703, 64.0], [70.029701, 157.0], [74.006897, 169.0], [85.403198, 55.0], [86.024597, 147.0], [91.967102, 53.0], [100.013199, 57.0], [102.001801, 395.0], [114.019501, 999.0], [120.012398, 109.0], [124.512703, 63.0], [148.007294, 382.0], [151.9841, 81.0], [154.680099, 53.0], [158.009094, 62.0], [159.322693, 64.0], [179.979706, 257.0], [191.442093, 50.0], [245.004501, 55.0], [262.745392, 56.0], [267.010315, 165.0], [272.731506, 56.0], [295.002808, 77.0], [311.156006, 54.0], [311.644714, 54.0], [320.157806, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 369.0459 Da; putative annotation: N/A; putative formula: C22H11NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_1:scan:575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329062", "EXTRACTSCAN": "7523", "SCANS": "7523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4009100000-8e74b3090b7f142a6ee5"}, "peaks": [[78.957397, 498.0], [96.968201, 146.0], [134.046097, 28.0], [150.979004, 20.0], [192.989899, 11.0], [211.002304, 62.0], [312.94751, 92.0], [346.054199, 999.0], [347.057495, 73.0], [429.995789, 56.0], [448.007385, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 594.1196 Da; putative annotation: N/A; putative formula: C30H26O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329063", "EXTRACTSCAN": "7524", "SCANS": "7524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9300001000-ca1e5c6927d9b9b47963"}, "peaks": [[56.601002, 61.0], [57.0345, 72.0], [59.014, 999.0], [67.551003, 61.0], [68.9981, 80.0], [71.013901, 951.0], [73.029503, 186.0], [74.7108, 64.0], [83.014, 99.0], [85.029602, 589.0], [87.008797, 224.0], [87.574303, 64.0], [89.0243, 379.0], [89.416496, 63.0], [91.461502, 66.0], [95.014, 62.0], [96.960098, 935.0], [97.030098, 91.0], [101.024399, 111.0], [111.008499, 80.0], [113.024498, 654.0], [131.0354, 121.0], [140.302902, 84.0], [149.045807, 179.0], [151.061096, 382.0], [165.232101, 79.0], [169.371399, 71.0], [169.752197, 69.0], [189.040894, 84.0], [206.343506, 80.0], [283.103912, 141.0], [345.070801, 98.0], [647.204224, 620.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380320-01_C25H34O8_1H-Furo[3,4-b]xanthene-9-propanoic acid, 3,5a,6,7,8,9,9a,10-octahydro-7-hydroxy-8-(1-hydroxy-1-methylethyl)-11-methoxy-4,5a,9-trimethyl-1-oxo-, (5aS,9R,9aR)- (delta mass: 35.9788 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_GE2_01_8225:scan:361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329064", "EXTRACTSCAN": "7525", "SCANS": "7525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900000-204b98b7a176c929be50"}, "peaks": [[145.038696, 62.0], [191.034103, 32.0], [329.098907, 14.0], [403.178711, 24.0], [415.130005, 24.0], [461.222198, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 352.2282 Da; putative annotation: N/A; putative formula: C19H33N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_F12:scan:1256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329065", "EXTRACTSCAN": "7526", "SCANS": "7526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0971000000-49627a4a14278ebe58b6"}, "peaks": [[57.975498, 44.0], [90.034798, 88.0], [150.002106, 176.0], [174.997406, 999.0], [189.128494, 36.0], [233.119904, 18.0], [235.0009, 672.0], [271.206604, 85.0], [278.990692, 259.0], [315.197388, 76.0], [333.208191, 49.0], [351.218903, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 26.0159 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin2:scan:2105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329066", "EXTRACTSCAN": "7527", "SCANS": "7527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7k-0139000000-31d09d005070b106349d"}, "peaks": [[98.786102, 12.0], [124.016296, 11.0], [135.045395, 19.0], [149.061203, 11.0], [162.032501, 14.0], [163.039307, 83.0], [175.040497, 17.0], [177.054993, 46.0], [187.039505, 108.0], [201.055206, 265.0], [202.063004, 256.0], [203.071106, 31.0], [215.071304, 28.0], [216.080307, 18.0], [217.050598, 13.0], [217.088196, 19.0], [219.030594, 12.0], [222.405701, 14.0], [229.052002, 14.0], [230.058502, 47.0], [234.053101, 237.0], [248.069199, 12.0], [309.078003, 20.0], [319.099091, 12.0], [320.070587, 21.0], [321.114014, 12.0], [323.093414, 14.0], [324.101288, 36.0], [334.085205, 26.0], [335.092804, 313.0], [336.100311, 85.0], [337.108307, 36.0], [349.107605, 10.0], [351.123993, 216.0], [362.116302, 23.0], [365.103088, 180.0], [379.118988, 53.0], [380.126801, 648.0], [395.149994, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 168.1147 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329067", "EXTRACTSCAN": "7528", "SCANS": "7528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9716000000-3ac156abd36bbb5f0e8d"}, "peaks": [[55.017502, 43.0], [57.033298, 43.0], [59.012501, 694.0], [69.847099, 123.0], [71.012398, 543.0], [72.991699, 59.0], [73.028, 110.0], [74.989601, 80.0], [77.120598, 38.0], [79.955803, 54.0], [83.012604, 43.0], [85.028, 138.0], [86.873199, 37.0], [89.023102, 196.0], [89.3778, 37.0], [93.7817, 38.0], [95.012398, 87.0], [96.779701, 68.0], [96.958603, 66.0], [101.023102, 415.0], [113.022903, 180.0], [119.033203, 138.0], [123.007401, 127.0], [136.126099, 37.0], [136.989502, 47.0], [137.246399, 37.0], [151.002304, 232.0], [152.009995, 88.0], [161.044098, 118.0], [166.025497, 140.0], [167.033401, 67.0], [167.105698, 67.0], [185.023407, 54.0], [185.117203, 278.0], [213.018005, 107.0], [241.014099, 61.0], [289.071594, 147.0], [303.086212, 57.0], [303.183685, 56.0], [315.052399, 75.0], [338.395691, 40.0], [347.078705, 354.0], [347.116211, 115.0], [347.170685, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:2877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329068", "EXTRACTSCAN": "7529", "SCANS": "7529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0940000000-3552c4e88fdcabcf8139"}, "peaks": [[100.040802, 485.0], [109.030602, 275.0], [116.0504, 999.0], [130.062698, 23.0], [130.085999, 46.0], [137.0289, 119.0], [140.045593, 48.0], [142.066193, 590.0], [142.079803, 72.0], [144.081207, 49.0], [145.0327, 146.0], [147.037994, 25.0], [153.067993, 75.0], [156.076401, 101.0], [156.087296, 202.0], [168.079697, 79.0], [183.097397, 69.0], [185.106995, 770.0], [220.0336, 644.0], [220.043396, 135.0], [229.085297, 61.0], [229.096497, 567.0], [229.111694, 31.0], [235.058807, 248.0], [265.067413, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_37RM_BESC-351-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run911:scan:2831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329069", "EXTRACTSCAN": "7530", "SCANS": "7530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0970571000-9c3c57ed20b6e388ea63"}, "peaks": [[55.6241, 12.0], [90.911903, 12.0], [109.029404, 40.0], [123.0448, 19.0], [125.024399, 574.0], [132.253693, 12.0], [137.024597, 116.0], [137.034393, 18.0], [149.024094, 16.0], [151.0401, 36.0], [161.024399, 181.0], [161.060699, 15.0], [162.853104, 13.0], [163.040695, 16.0], [165.019608, 24.0], [173.0616, 12.0], [175.040207, 25.0], [177.019196, 23.0], [179.034607, 33.0], [203.070908, 40.0], [204.862198, 12.0], [205.051193, 40.0], [221.080597, 14.0], [227.072098, 17.0], [229.050797, 16.0], [245.044998, 27.0], [245.082306, 111.0], [256.036713, 13.0], [273.039886, 25.0], [287.056, 146.0], [289.071594, 477.0], [291.627197, 14.0], [299.056396, 42.0], [323.079712, 25.0], [339.087494, 14.0], [361.566498, 13.0], [407.077087, 245.0], [425.087891, 386.0], [451.098206, 71.0], [559.127197, 26.0], [577.134827, 999.0], [613.15509, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 325.0281 Da; putative annotation: N/A; putative formula: C12H12N3O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_20NEG:scan:5323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329070", "EXTRACTSCAN": "7531", "SCANS": "7531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-6927000000-6938874bb26df79adf1f"}, "peaks": [[71.014397, 42.0], [75.009399, 28.0], [85.030197, 385.0], [87.009499, 33.0], [89.025101, 15.0], [95.014702, 177.0], [99.009697, 121.0], [103.004601, 49.0], [113.025398, 822.0], [115.004501, 29.0], [117.020302, 38.0], [129.020599, 36.0], [157.015793, 13.0], [160.958099, 36.0], [175.026505, 178.0], [220.042801, 48.0], [228.024399, 55.0], [246.035797, 11.0], [252.069305, 15.0], [256.019806, 103.0], [288.045898, 26.0], [291.996887, 75.0], [324.023285, 999.0], [500.057404, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methylguanine (delta mass: 125.4422 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S057:scan:11183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329071", "EXTRACTSCAN": "7532", "SCANS": "7532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0940000000-0438486c27a7aa8ff4c0"}, "peaks": [[106.027, 567.0], [107.028297, 142.0], [107.050201, 72.0], [113.026604, 73.0], [121.053101, 169.0], [121.059998, 38.0], [133.011002, 473.0], [149.033707, 608.0], [164.0578, 999.0], [175.024902, 137.0], [241.123993, 53.0], [283.062988, 174.0], [283.079102, 116.0], [283.089905, 260.0], [283.123596, 318.0], [285.09671, 346.0], [285.121613, 116.0], [288.016693, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 338.116 Da; putative annotation: N/A; putative formula: C12H24N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329072", "EXTRACTSCAN": "7533", "SCANS": "7533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8809000000-f37cac7e144b0b6d6b51"}, "peaks": [[51.420101, 19.0], [51.427898, 21.0], [59.012402, 224.0], [61.9869, 24.0], [64.673798, 25.0], [71.008797, 33.0], [71.012398, 383.0], [73.028, 61.0], [74.925499, 22.0], [79.734901, 23.0], [83.012497, 43.0], [85.028198, 58.0], [87.007103, 31.0], [88.730202, 25.0], [89.023003, 218.0], [95.012497, 35.0], [97.027802, 44.0], [98.318001, 23.0], [99.0075, 45.0], [101.023102, 414.0], [113.023201, 246.0], [114.406197, 22.0], [119.033699, 62.0], [121.028397, 43.0], [125.023003, 37.0], [127.966202, 22.0], [131.0336, 46.0], [132.200104, 23.0], [143.033905, 65.0], [149.153, 25.0], [154.247299, 24.0], [159.028793, 23.0], [159.102005, 110.0], [161.044693, 151.0], [183.891205, 30.0], [195.065903, 45.0], [220.109695, 28.0], [221.067001, 93.0], [296.192108, 29.0], [340.095398, 405.0], [355.119293, 999.0], [658.377014, 31.0], [679.219727, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 252.245 Da; putative annotation: N/A; putative formula: C17H32O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.534000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329073", "EXTRACTSCAN": "7534", "SCANS": "7534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9160000000-8be43744914c15b6bbdb"}, "peaks": [[78.959099, 999.0], [96.969597, 176.0], [152.995895, 211.0], [223.001404, 66.0], [241.011902, 243.0], [259.022614, 15.0], [267.233002, 58.0], [269.248596, 239.0], [279.233002, 205.0], [281.248688, 56.0], [297.037689, 19.0], [405.241394, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 206.1302 Da; putative annotation: N/A; putative formula: C13H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329074", "EXTRACTSCAN": "7535", "SCANS": "7535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-6930000000-7e4e1cb03a228e765a87"}, "peaks": [[59.012402, 751.0], [71.012398, 612.0], [72.991699, 150.0], [73.028099, 55.0], [85.028198, 147.0], [87.007401, 69.0], [89.017502, 60.0], [89.022903, 999.0], [95.048798, 33.0], [99.007202, 43.0], [99.043503, 69.0], [99.131302, 30.0], [101.023003, 538.0], [107.0485, 41.0], [113.022903, 330.0], [119.0336, 430.0], [131.033493, 56.0], [135.0439, 288.0], [135.055801, 32.0], [135.064896, 277.0], [137.022797, 61.0], [143.033707, 39.0], [147.266693, 32.0], [161.023499, 147.0], [161.044205, 160.0], [161.096207, 44.0], [161.132401, 413.0], [162.134903, 33.0], [178.620407, 31.0], [179.033707, 81.0], [179.055603, 174.0], [185.096405, 31.0], [185.133606, 42.0], [187.111893, 772.0], [197.044907, 90.0], [205.122696, 412.0], [223.038803, 30.0], [229.122101, 44.0], [231.102203, 91.0], [240.022995, 30.0], [247.132507, 43.0], [249.111801, 166.0], [254.181793, 31.0], [285.041901, 55.0], [297.118988, 501.0], [408.820892, 38.0], [529.229614, 175.0], [550.303284, 36.0], [589.417175, 35.0], [624.169189, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 600.329 Da; putative annotation: N/A; putative formula: C28H49N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329075", "EXTRACTSCAN": "7536", "SCANS": "7536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-7900000000-7022b6c8c6d85192bac6"}, "peaks": [[57.0331, 31.0], [58.004601, 18.0], [59.012501, 290.0], [69.032898, 12.0], [71.012398, 224.0], [72.991699, 999.0], [73.028099, 110.0], [75.007301, 201.0], [84.020203, 17.0], [85.023003, 15.0], [85.028099, 401.0], [87.007301, 24.0], [89.023003, 228.0], [91.802299, 28.0], [95.012398, 79.0], [99.007202, 55.0], [101.023102, 174.0], [102.995598, 23.0], [103.002296, 428.0], [103.018303, 12.0], [113.014999, 23.0], [113.023003, 937.0], [113.031097, 20.0], [114.026497, 22.0], [115.002197, 18.0], [116.927101, 18.0], [117.017799, 17.0], [120.7173, 12.0], [129.018097, 64.0], [130.997299, 238.0], [131.033905, 119.0], [133.013, 94.0], [135.044098, 45.0], [139.001404, 13.0], [157.012497, 58.0], [161.023193, 16.0], [163.023605, 28.0], [175.023499, 112.0], [178.008499, 12.0], [179.033798, 30.0], [193.016602, 25.0], [193.034393, 532.0], [205.034607, 13.0], [423.328888, 19.0], [485.328491, 96.0], [607.843811, 14.0], [661.359985, 134.0], [662.360474, 28.0], [717.35199, 17.0], [736.942017, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 394.1415 Da; putative annotation: N/A; putative formula: C23H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:2460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329076", "EXTRACTSCAN": "7537", "SCANS": "7537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0950000000-60d9e1936916b75ac88b"}, "peaks": [[83.013802, 57.0], [93.0345, 87.0], [94.037903, 18.0], [124.016602, 31.0], [138.032303, 11.0], [139.040207, 24.0], [152.011597, 90.0], [153.014893, 25.0], [165.019394, 40.0], [166.027206, 287.0], [167.030594, 99.0], [178.0271, 24.0], [181.050598, 999.0], [181.059204, 13.0], [181.065094, 15.0], [182.054001, 398.0], [189.055801, 13.0], [193.050598, 138.0], [194.054092, 69.0], [202.078796, 46.0], [254.058105, 15.0], [255.061798, 15.0], [269.082001, 12.0], [270.08551, 12.0], [287.092499, 634.0], [288.095886, 646.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 918.2845 Da; putative annotation: N/A; putative formula: C54H52N2O4P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1259.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329077", "EXTRACTSCAN": "7538", "SCANS": "7538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8907300000-237c7d723b63955d15a3"}, "peaks": [[71.012398, 195.0], [71.048698, 15.0], [73.028, 12.0], [83.012299, 14.0], [85.028099, 25.0], [87.007301, 199.0], [89.022903, 472.0], [95.012398, 11.0], [99.043701, 232.0], [101.023003, 241.0], [113.023003, 173.0], [119.0336, 230.0], [125.023003, 86.0], [131.033905, 33.0], [143.033707, 78.0], [149.044205, 21.0], [161.044495, 67.0], [179.055206, 254.0], [341.108887, 999.0], [429.123413, 13.0], [441.161591, 34.0], [485.151398, 377.0], [629.192871, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclopiazonic acid (delta mass: 154.0271 Da; putative annotation: N/A; putative formula: C2H3N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:4203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329078", "EXTRACTSCAN": "7539", "SCANS": "7539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001c-1918100000-631e0e827dde5920d830"}, "peaks": [[83.012199, 174.0], [87.285599, 19.0], [87.9823, 17.0], [88.003799, 18.0], [89.617699, 16.0], [98.023399, 38.0], [106.698097, 17.0], [124.0158, 29.0], [128.033905, 20.0], [138.018204, 17.0], [139.026306, 59.0], [140.033997, 529.0], [140.044601, 29.0], [149.023804, 27.0], [166.049896, 26.0], [180.065598, 648.0], [184.076004, 156.0], [190.050095, 285.0], [198.092896, 73.0], [205.074493, 41.0], [206.080902, 94.0], [264.102905, 110.0], [293.130096, 26.0], [300.836792, 18.0], [308.094299, 64.0], [323.143005, 26.0], [329.621796, 20.0], [335.140411, 999.0], [346.097809, 20.0], [349.116302, 19.0], [361.119202, 97.0], [363.135498, 38.0], [364.141113, 79.0], [365.150696, 403.0], [445.178802, 90.0], [489.169006, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4-oxo-4H-chromen-7-yl hexopyranosiduronic acid (delta mass: 506.104 Da; putative annotation: N/A; putative formula: C30H23N2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1011.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-3-444-4c-S_IR02_rerun_204:scan:2997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329079", "EXTRACTSCAN": "7540", "SCANS": "7540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-2207090000-4ede6d4ffaa800ec7400"}, "peaks": [[71.012299, 26.0], [75.007202, 14.0], [85.028, 74.0], [87.007202, 11.0], [95.012398, 31.0], [99.007103, 33.0], [100.7621, 20.0], [103.002296, 10.0], [113.022903, 137.0], [115.002296, 11.0], [117.017899, 13.0], [175.023895, 58.0], [299.019287, 51.0], [314.043213, 170.0], [329.066406, 696.0], [505.098785, 999.0], [1011.205017, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 79.9638 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:1312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329080", "EXTRACTSCAN": "7541", "SCANS": "7541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2920000000-bf479e062a526ed17f5f"}, "peaks": [[59.013, 15.0], [79.956497, 175.0], [80.964401, 42.0], [92.995003, 11.0], [96.959198, 116.0], [97.028702, 14.0], [109.028503, 24.0], [133.028793, 35.0], [149.060196, 19.0], [151.039093, 37.0], [175.039597, 45.0], [193.0504, 999.0], [193.067596, 37.0], [215.056702, 12.0], [216.060699, 13.0], [229.064499, 10.0], [229.098297, 29.0], [255.113098, 12.0], [273.007599, 96.0], [273.038788, 20.0], [273.080505, 102.0], [273.121002, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 42.9947 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "110.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A5_Hilic_neg:scan:7982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329081", "EXTRACTSCAN": "7542", "SCANS": "7542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9200000000-10d69b96e5bf2d5b5986"}, "peaks": [[64.0047, 160.0], [65.0075, 40.0], [65.013702, 189.0], [65.999901, 149.0], [66.008904, 272.0], [66.017403, 312.0], [67.028198, 999.0], [68.013802, 427.0], [68.024399, 331.0], [68.0355, 276.0], [68.996803, 28.0], [69.016098, 111.0], [76.969398, 235.0], [82.0308, 106.0], [83.024597, 335.0], [95.0476, 33.0], [109.9991, 228.0], [110.023499, 263.0], [110.033401, 561.0], [110.072304, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 26.9735 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC07_Hilic_neg:scan:4042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329082", "EXTRACTSCAN": "7543", "SCANS": "7543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-4900000000-6f17d5a556ccb54bdc8f"}, "peaks": [[61.990501, 135.0], [65.0158, 115.0], [66.0, 134.0], [66.010597, 109.0], [67.025803, 37.0], [67.031403, 49.0], [77.015099, 118.0], [81.042, 67.0], [82.041496, 41.0], [88.041801, 21.0], [89.013199, 28.0], [90.010201, 156.0], [91.031097, 235.0], [92.011902, 29.0], [92.0261, 14.0], [100.925797, 120.0], [103.033401, 61.0], [105.013199, 46.0], [105.044502, 38.0], [106.039497, 169.0], [116.034798, 177.0], [117.929703, 138.0], [119.028603, 155.0], [120.0233, 98.0], [120.035004, 197.0], [130.038696, 34.0], [133.017593, 86.0], [133.047302, 999.0], [160.032196, 66.0], [160.048096, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Ser (delta mass: 228.0752 Da; putative annotation: N/A; putative formula: C2H12N8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:3122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329083", "EXTRACTSCAN": "7544", "SCANS": "7544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2890000000-2a7dc5809d9e3e998b94"}, "peaks": [[74.022797, 101.0], [74.023399, 185.0], [74.024002, 261.0], [74.024597, 220.0], [74.0252, 128.0], [125.072197, 41.0], [126.090599, 48.0], [126.091904, 53.0], [126.093201, 41.0], [130.086502, 47.0], [130.087906, 46.0], [139.084396, 42.0], [139.085999, 62.0], [139.087494, 65.0], [139.089096, 49.0], [143.114899, 54.0], [143.116501, 112.0], [143.118103, 168.0], [143.119705, 151.0], [143.121399, 67.0], [149.674103, 41.0], [155.1147, 55.0], [155.116501, 131.0], [155.118393, 185.0], [155.120193, 161.0], [155.121994, 97.0], [164.697601, 41.0], [169.097504, 48.0], [173.089294, 64.0], [173.091507, 146.0], [173.093704, 171.0], [173.095795, 115.0], [173.098007, 56.0], [187.101593, 42.0], [187.104004, 133.0], [187.1064, 240.0], [187.108902, 321.0], [187.111298, 255.0], [187.113693, 145.0], [187.116196, 42.0], [217.109604, 113.0], [217.112701, 383.0], [217.115707, 710.0], [217.118698, 999.0], [217.121796, 859.0], [217.124802, 522.0], [217.127808, 207.0], [217.130905, 57.0], [393.597504, 45.0], [393.604889, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 69.9901 Da; putative annotation: N/A; putative formula: H-2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:1377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329084", "EXTRACTSCAN": "7545", "SCANS": "7545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0690000000-597243ec4a95d687d64c"}, "peaks": [[65.0028, 18.0], [97.029297, 19.0], [120.996498, 51.0], [121.029602, 15.0], [123.009201, 15.0], [124.016602, 204.0], [139.040207, 31.0], [152.011597, 526.0], [165.019501, 58.0], [166.026505, 10.0], [173.060501, 53.0], [184.001205, 14.0], [210.068893, 99.0], [237.055893, 50.0], [238.063705, 114.0], [242.057297, 10.0], [253.087204, 94.0], [256.073486, 19.0], [270.053101, 10.0], [271.097809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 442.3445 Da; putative annotation: N/A; putative formula: C29H46O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096906_n:scan:2224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329085", "EXTRACTSCAN": "7546", "SCANS": "7546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmu-9410202000-632301665156e5b41bee"}, "peaks": [[52.823399, 43.0], [59.009701, 72.0], [59.012402, 999.0], [59.036598, 45.0], [60.711201, 49.0], [66.031403, 60.0], [69.778999, 49.0], [71.0093, 56.0], [71.012398, 621.0], [72.991699, 71.0], [78.957497, 107.0], [80.100403, 50.0], [80.144997, 56.0], [85.028, 72.0], [85.441399, 52.0], [89.023003, 562.0], [94.2855, 52.0], [95.012497, 80.0], [101.022697, 489.0], [113.023003, 239.0], [119.033302, 163.0], [151.075302, 398.0], [169.121597, 62.0], [187.096405, 83.0], [208.533295, 56.0], [218.060806, 60.0], [218.3461, 54.0], [249.023499, 59.0], [249.049103, 61.0], [251.932602, 58.0], [253.216904, 76.0], [291.270111, 113.0], [339.199707, 130.0], [341.197906, 75.0], [441.337097, 883.0], [490.906189, 65.0], [523.993713, 57.0], [579.435181, 63.0], [621.401611, 697.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 282.11 Da; putative annotation: Salidroside; putative formula: C14H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329086", "EXTRACTSCAN": "7547", "SCANS": "7547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-7890600000-5c18433c7e7e47c0a56a"}, "peaks": [[58.005199, 21.0], [59.013199, 149.0], [59.682598, 11.0], [65.009804, 11.0], [71.013298, 203.0], [77.976501, 11.0], [85.029198, 26.0], [87.0084, 33.0], [89.024101, 373.0], [101.024399, 223.0], [113.024498, 132.0], [119.035103, 184.0], [119.050003, 109.0], [120.527496, 12.0], [131.035202, 43.0], [137.061203, 15.0], [143.034805, 26.0], [149.045502, 18.0], [161.045502, 62.0], [163.0242, 12.0], [179.056595, 122.0], [221.066498, 40.0], [231.436996, 12.0], [292.365295, 13.0], [299.113403, 999.0], [461.167297, 807.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pentalenolactone O (delta mass: 276.1001 Da; putative annotation: Pentalenolactone O; putative formula: C15H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool5_20230523061637:scan:3843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329087", "EXTRACTSCAN": "7548", "SCANS": "7548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-ba9c08c0113adf0434a7"}, "peaks": [[54.982201, 31.0], [99.577499, 34.0], [103.002899, 150.0], [113.755898, 38.0], [135.080505, 45.0], [145.101593, 153.0], [147.117706, 51.0], [160.669693, 38.0], [187.112503, 83.0], [209.364304, 39.0], [219.101593, 163.0], [225.031799, 84.0], [228.562103, 38.0], [231.102798, 76.0], [249.113007, 253.0], [293.10321, 999.0], [294.105804, 115.0], [326.1716, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 162.0529 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329088", "EXTRACTSCAN": "7549", "SCANS": "7549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2901000000-b065e2d4df53a87b3766"}, "peaks": [[71.011803, 306.0], [71.012398, 423.0], [71.013, 355.0], [71.013496, 212.0], [89.021599, 323.0], [89.0224, 552.0], [89.023201, 692.0], [89.024002, 515.0], [89.024803, 287.0], [101.020798, 260.0], [101.021797, 497.0], [101.022797, 714.0], [101.023697, 618.0], [101.024696, 374.0], [113.020599, 228.0], [113.021698, 448.0], [113.022903, 661.0], [113.024002, 602.0], [113.0252, 370.0], [119.031799, 226.0], [119.032997, 363.0], [119.034302, 382.0], [119.0355, 248.0], [143.032898, 249.0], [143.0345, 266.0], [143.036102, 178.0], [161.040298, 242.0], [161.042206, 491.0], [161.044205, 744.0], [161.046097, 706.0], [161.048004, 438.0], [161.050003, 189.0], [179.050003, 354.0], [179.052307, 684.0], [179.054504, 999.0], [179.056793, 896.0], [179.059097, 551.0], [179.061401, 235.0], [221.062805, 249.0], [221.065903, 323.0], [221.069, 251.0], [341.0961, 211.0], [341.102112, 380.0], [341.108093, 503.0], [341.114105, 390.0], [341.119995, 222.0], [383.11911, 196.0], [503.153015, 280.0], [503.163696, 320.0], [503.174408, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 72.0215 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:hacl-1_L1_mock_neg_MSMS:scan:1305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329089", "EXTRACTSCAN": "7550", "SCANS": "7550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-9800100000-b26c963dbd5f96e8b542"}, "peaks": [[51.629799, 12.0], [55.0182, 22.0], [57.033901, 35.0], [57.107399, 12.0], [59.0117, 21.0], [59.013199, 589.0], [60.176601, 11.0], [71.011398, 27.0], [71.013397, 987.0], [71.014999, 15.0], [73.029099, 306.0], [81.339203, 12.0], [83.013603, 49.0], [83.4571, 12.0], [85.029297, 269.0], [87.008598, 40.0], [89.0215, 25.0], [89.0243, 445.0], [92.0392, 35.0], [95.013901, 79.0], [99.008797, 123.0], [99.044998, 12.0], [101.024399, 845.0], [101.330399, 11.0], [106.647903, 12.0], [113.024498, 577.0], [119.035004, 203.0], [122.118202, 11.0], [122.357903, 11.0], [124.716499, 13.0], [125.024399, 31.0], [129.019394, 21.0], [131.035004, 23.0], [134.505997, 11.0], [143.035004, 93.0], [149.045395, 19.0], [158.390503, 12.0], [159.029999, 95.0], [161.045502, 999.0], [161.096207, 12.0], [173.298401, 13.0], [179.056305, 59.0], [197.011795, 14.0], [227.184692, 14.0], [245.139404, 28.0], [268.155396, 14.0], [284.493195, 14.0], [309.118195, 17.0], [318.809601, 14.0], [407.192505, 547.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 144.0422 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_99LM_GW-9591-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run50:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329090", "EXTRACTSCAN": "7551", "SCANS": "7551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6980000000-a69c15c4e6148d9ae52c"}, "peaks": [[58.005501, 21.0], [59.013199, 139.0], [71.013298, 306.0], [72.992699, 27.0], [73.028999, 75.0], [83.013397, 14.0], [85.029099, 77.0], [87.008698, 12.0], [89.0242, 211.0], [95.013702, 14.0], [99.008598, 38.0], [101.024399, 245.0], [103.0401, 56.0], [113.024399, 151.0], [119.034897, 117.0], [131.034897, 492.0], [143.035004, 20.0], [159.029694, 16.0], [161.045502, 145.0], [220.146805, 16.0], [221.154495, 38.0], [235.081696, 10.0], [236.105392, 56.0], [293.087799, 999.0], [293.177307, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-LYXOSE (delta mass: 176.0689 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A15M_Neg_MS2_rep3:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329091", "EXTRACTSCAN": "7552", "SCANS": "7552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r99-9602000000-c256d9f906204211f223"}, "peaks": [[59.013302, 999.0], [71.013298, 576.0], [72.9925, 93.0], [73.0289, 258.0], [75.008202, 51.0], [78.958397, 135.0], [80.9645, 153.0], [83.0131, 109.0], [85.028702, 258.0], [86.0243, 30.0], [87.008003, 252.0], [89.023697, 514.0], [95.013, 49.0], [96.959198, 47.0], [96.968697, 42.0], [97.028702, 48.0], [99.007797, 55.0], [101.023499, 679.0], [101.940002, 36.0], [109.028603, 30.0], [111.044403, 29.0], [113.023598, 302.0], [119.034103, 135.0], [125.023598, 64.0], [125.872498, 37.0], [127.039299, 37.0], [129.0186, 52.0], [129.055099, 56.0], [131.034103, 75.0], [139.039398, 34.0], [143.034195, 86.0], [146.882904, 75.0], [149.0448, 46.0], [161.0448, 141.0], [163.060501, 327.0], [178.271393, 74.0], [179.055496, 47.0], [190.872406, 55.0], [191.055298, 63.0], [193.070602, 365.0], [213.004105, 46.0], [263.101288, 38.0], [279.108307, 34.0], [279.143494, 28.0], [281.076202, 35.0], [281.1138, 46.0], [325.032013, 33.0], [325.052887, 39.0], [325.069489, 69.0], [325.112, 800.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.213 Da; putative annotation: STACHYOSE; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098390_n:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329092", "EXTRACTSCAN": "7553", "SCANS": "7553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9501000000-27da6c130b1b449966dd"}, "peaks": [[59.012402, 691.0], [60.272499, 317.0], [61.510399, 348.0], [67.793999, 346.0], [71.012299, 999.0], [81.6399, 370.0], [88.231903, 356.0], [89.022903, 760.0], [91.563599, 445.0], [96.959099, 538.0], [101.022903, 514.0], [113.023102, 547.0], [119.033203, 449.0], [132.504593, 386.0], [136.228699, 427.0], [143.033997, 551.0], [179.055206, 523.0], [383.120392, 639.0], [400.178009, 463.0], [523.913025, 499.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 112.0161 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:2573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329093", "EXTRACTSCAN": "7554", "SCANS": "7554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-3dafd2476952912ed623"}, "peaks": [[55.018501, 21.0], [57.034199, 36.0], [59.013599, 145.0], [60.1595, 14.0], [71.013702, 71.0], [72.992897, 20.0], [75.008499, 46.0], [83.013702, 148.0], [85.029404, 320.0], [87.008598, 55.0], [89.0242, 50.0], [92.066597, 20.0], [95.013702, 125.0], [99.008698, 122.0], [99.884399, 15.0], [103.003601, 66.0], [111.008698, 999.0], [113.016296, 17.0], [113.024399, 831.0], [115.003601, 34.0], [117.019699, 85.0], [128.035294, 19.0], [129.019104, 72.0], [130.040604, 17.0], [157.013702, 17.0], [167.034698, 25.0], [171.0784, 22.0], [172.080994, 33.0], [175.024597, 112.0], [229.604797, 14.0], [287.041595, 69.0], [287.075104, 18.0], [287.108795, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 224.1043 Da; putative annotation: N/A; putative formula: C6H17N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329094", "EXTRACTSCAN": "7555", "SCANS": "7555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2912000000-5efe03475f17c456ebc1"}, "peaks": [[57.034302, 32.0], [59.013599, 132.0], [71.013702, 85.0], [72.992897, 81.0], [75.008499, 80.0], [75.012703, 22.0], [85.029503, 250.0], [87.0084, 34.0], [89.024399, 56.0], [95.013802, 102.0], [96.009102, 37.0], [99.008698, 77.0], [103.0037, 103.0], [109.029404, 67.0], [113.024399, 999.0], [113.035797, 46.0], [114.056, 217.0], [115.003502, 32.0], [117.019096, 67.0], [117.0709, 71.0], [125.024696, 47.0], [129.019302, 41.0], [131.035904, 32.0], [131.046295, 52.0], [135.045105, 110.0], [135.081604, 528.0], [135.153198, 21.0], [150.031204, 25.0], [157.014603, 42.0], [161.0961, 91.0], [165.055496, 159.0], [175.024796, 280.0], [179.071198, 131.0], [179.107101, 91.0], [193.0354, 363.0], [205.0504, 36.0], [216.981995, 24.0], [223.061401, 131.0], [223.097397, 142.0], [267.098206, 37.0], [279.153595, 25.0], [284.125793, 25.0], [284.162292, 40.0], [319.082886, 141.0], [320.162903, 31.0], [364.151886, 191.0], [381.178314, 138.0], [399.039795, 328.0], [399.09259, 115.0], [399.172089, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 199.0917 Da; putative annotation: N/A; putative formula: C13H14NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329095", "EXTRACTSCAN": "7556", "SCANS": "7556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3900000000-da0f8444e76495ccc6cd"}, "peaks": [[59.0135, 153.0], [60.8671, 74.0], [67.365402, 77.0], [69.253403, 84.0], [70.07, 79.0], [75.008797, 117.0], [85.029198, 310.0], [86.0326, 91.0], [87.913399, 79.0], [94.677399, 81.0], [95.014, 174.0], [104.356796, 96.0], [105.433098, 74.0], [113.024498, 999.0], [114.027901, 396.0], [142.282394, 91.0], [147.031601, 91.0], [153.092407, 321.0], [154.095398, 440.0], [175.024796, 171.0], [176.028198, 134.0], [176.913605, 86.0], [193.035599, 129.0], [195.063202, 109.0], [197.082596, 193.0], [198.085693, 280.0], [207.568405, 82.0], [374.114594, 155.0], [374.157104, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 636.3895 Da; putative annotation: N/A; putative formula: C37H56N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329096", "EXTRACTSCAN": "7557", "SCANS": "7557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8900000400-633ef04f980d9ca25678"}, "peaks": [[58.004799, 35.0], [59.0098, 31.0], [59.0126, 294.0], [67.726997, 115.0], [67.731102, 44.0], [71.012604, 317.0], [73.028397, 54.0], [82.937599, 22.0], [83.012604, 48.0], [85.028297, 45.0], [87.007401, 62.0], [89.023102, 615.0], [95.0121, 43.0], [97.028198, 48.0], [100.846901, 22.0], [101.023201, 493.0], [113.023399, 213.0], [119.033897, 384.0], [131.034103, 65.0], [133.688995, 23.0], [143.033707, 122.0], [149.044403, 25.0], [150.776901, 23.0], [161.044495, 236.0], [179.055298, 239.0], [207.464996, 24.0], [221.066803, 68.0], [239.360703, 24.0], [244.316406, 29.0], [260.277008, 26.0], [301.796387, 27.0], [396.3302, 26.0], [461.482605, 32.0], [607.384094, 109.0], [769.43927, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385134-01![(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate (delta mass: 941.1069 Da; putative annotation: N/A; putative formula: C50H39NO6S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1576.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E5_GE5_01_3044:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329097", "EXTRACTSCAN": "7558", "SCANS": "7558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0732503900-fef54582c4331e3f97ea"}, "peaks": [[93.735497, 18.0], [93.877197, 18.0], [95.0075, 23.0], [123.005302, 61.0], [125.025101, 112.0], [126.0392, 19.0], [139.006195, 28.0], [140.011597, 20.0], [141.017395, 19.0], [149.022598, 17.0], [151.001495, 22.0], [166.998795, 80.0], [168.005005, 91.0], [169.011703, 767.0], [170.014603, 71.0], [179.029694, 25.0], [207.026703, 20.0], [211.018402, 50.0], [221.048599, 38.0], [234.019608, 22.0], [235.020905, 61.0], [237.034103, 21.0], [270.061493, 22.0], [271.038696, 19.0], [277.035492, 53.0], [279.050507, 98.0], [295.045593, 101.0], [296.048615, 69.0], [297.059204, 35.0], [313.056885, 336.0], [314.052612, 38.0], [403.074097, 30.0], [421.076294, 51.0], [447.053314, 90.0], [449.074585, 104.0], [450.074799, 25.0], [465.065186, 571.0], [466.06369, 54.0], [467.087311, 22.0], [573.079407, 40.0], [617.077087, 413.0], [618.084473, 96.0], [619.083923, 47.0], [635.082214, 82.0], [636.096008, 20.0], [638.102417, 19.0], [787.100525, 999.0], [788.1026, 407.0], [789.109985, 162.0], [790.114319, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380356-01![2-[4-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyoxan-2-yl]oxy-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 275.1036 Da; putative annotation: N/A; putative formula: C10H18N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1200.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_GG10_01_3061:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329098", "EXTRACTSCAN": "7559", "SCANS": "7559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0920000104-9a05e1a769066afaa8a2"}, "peaks": [[85.0252, 11.0], [99.016502, 14.0], [101.0214, 12.0], [117.035004, 26.0], [119.054398, 21.0], [120.039299, 18.0], [124.017799, 13.0], [125.0187, 12.0], [127.039001, 10.0], [143.035599, 11.0], [144.9561, 12.0], [145.028397, 999.0], [161.057297, 11.0], [163.038406, 168.0], [205.053299, 16.0], [205.083603, 27.0], [212.0961, 11.0], [227.036896, 10.0], [227.069702, 11.0], [231.086395, 23.0], [233.079697, 38.0], [234.080505, 18.0], [235.0616, 32.0], [260.066406, 12.0], [277.068604, 70.0], [278.075104, 16.0], [289.069611, 10.0], [323.088593, 12.0], [371.883392, 11.0], [496.21701, 15.0], [633.21637, 20.0], [779.258911, 123.0], [780.266602, 54.0], [925.299011, 473.0], [926.301025, 109.0], [926.380676, 12.0], [931.14978, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 286.0293 Da; putative annotation: N/A; putative formula: C7H14N2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:9817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329099", "EXTRACTSCAN": "7560", "SCANS": "7560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-2923000000-35b0cd365b888a2924db"}, "peaks": [[50.641399, 81.0], [53.330601, 76.0], [59.0131, 101.0], [59.463299, 89.0], [63.523102, 91.0], [74.939201, 82.0], [77.998901, 95.0], [81.658501, 100.0], [82.901299, 95.0], [83.049797, 219.0], [89.024101, 115.0], [101.0243, 128.0], [107.872902, 88.0], [109.029297, 99.0], [112.638802, 94.0], [117.783096, 96.0], [118.330704, 87.0], [125.024696, 135.0], [127.001099, 495.0], [128.148407, 88.0], [135.029999, 202.0], [150.941406, 97.0], [160.483994, 102.0], [167.110001, 103.0], [169.014404, 357.0], [178.825104, 103.0], [189.092194, 964.0], [190.095505, 152.0], [194.988098, 146.0], [198.591797, 98.0], [211.074097, 593.0], [295.133911, 423.0], [296.136993, 167.0], [300.999115, 152.0], [317.115112, 999.0], [318.118988, 249.0], [363.122101, 120.0], [527.463928, 109.0], [551.7724, 118.0], [557.451599, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 94.9945 Da; putative annotation: N/A; putative formula: C3HN3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:3854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329100", "EXTRACTSCAN": "7561", "SCANS": "7561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0201-9223000000-449aa9493fc1e519728b"}, "peaks": [[78.958, 999.0], [96.968803, 671.0], [111.017403, 119.0], [111.027901, 44.0], [112.022499, 132.0], [138.973999, 98.0], [150.9758, 26.0], [151.974594, 51.0], [211.004501, 272.0], [212.001801, 166.0], [281.02771, 70.0], [324.021912, 353.0], [324.039886, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 152.9881 Da; putative annotation: N/A; putative formula: C6H3NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329101", "EXTRACTSCAN": "7562", "SCANS": "7562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9600000000-426ba8458d1f18ef229b"}, "peaks": [[50.353298, 21.0], [52.760101, 23.0], [59.012798, 451.0], [61.987099, 22.0], [66.659897, 29.0], [71.012802, 302.0], [73.028397, 27.0], [74.023903, 53.0], [84.525101, 24.0], [85.028603, 26.0], [87.007698, 64.0], [88.039398, 87.0], [89.023399, 999.0], [90.226799, 23.0], [94.028801, 43.0], [95.528702, 21.0], [99.924896, 64.0], [100.932701, 32.0], [101.0233, 42.0], [106.752403, 22.0], [109.028603, 96.0], [113.023399, 88.0], [115.9198, 100.0], [116.927299, 37.0], [128.042297, 28.0], [130.086197, 64.0], [130.655304, 24.0], [131.034103, 196.0], [149.044693, 430.0], [152.107407, 85.0], [156.065994, 51.0], [156.102493, 87.0], [158.081696, 144.0], [170.117706, 28.0], [171.969498, 28.0], [180.064697, 31.0], [184.097504, 29.0], [200.092407, 65.0], [214.107803, 46.0], [244.102493, 35.0], [266.013611, 28.0], [272.128601, 41.0], [302.033997, 51.0], [302.097595, 51.0], [302.130707, 42.0], [302.164703, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 498.1569 Da; putative annotation: N/A; putative formula: C24H34O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329102", "EXTRACTSCAN": "7563", "SCANS": "7563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5j-9823213000-ade7c8b98bd761e946b7"}, "peaks": [[53.759701, 385.0], [58.207001, 394.0], [59.012901, 512.0], [71.012901, 732.0], [85.027901, 422.0], [85.423103, 384.0], [89.023399, 955.0], [101.022903, 457.0], [113.023201, 846.0], [128.0345, 809.0], [131.033905, 999.0], [149.044601, 617.0], [200.777893, 404.0], [265.225098, 467.0], [306.195099, 842.0], [323.09671, 463.0], [421.009399, 446.0], [455.137604, 538.0], [532.535889, 468.0], [617.281494, 426.0], [647.200195, 985.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 376.2097 Da; putative annotation: N/A; putative formula: C18H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:11641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329103", "EXTRACTSCAN": "7564", "SCANS": "7564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4579000000-c53f19eab6fe8df47d61"}, "peaks": [[52.150002, 18.0], [52.5816, 16.0], [52.909401, 21.0], [53.001999, 19.0], [53.6959, 19.0], [57.416599, 22.0], [57.658501, 18.0], [59.013, 25.0], [59.159599, 20.0], [60.1637, 20.0], [61.930801, 19.0], [62.455299, 20.0], [82.416603, 22.0], [83.049797, 252.0], [87.0084, 25.0], [89.0242, 23.0], [90.6007, 27.0], [91.730003, 26.0], [91.914398, 69.0], [109.029404, 74.0], [109.220001, 21.0], [112.985497, 54.0], [121.029404, 304.0], [132.208298, 23.0], [137.024796, 26.0], [143.994202, 25.0], [147.044998, 104.0], [169.013702, 27.0], [174.274307, 20.0], [179.071304, 80.0], [184.2444, 24.0], [188.290298, 24.0], [205.086807, 775.0], [206.090195, 114.0], [213.149399, 52.0], [227.165497, 33.0], [258.712585, 22.0], [327.123596, 999.0], [328.126587, 225.0], [378.007507, 27.0], [435.180298, 25.0], [542.454285, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 414.2247 Da; putative annotation: N/A; putative formula: C26H30N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:11782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329104", "EXTRACTSCAN": "7565", "SCANS": "7565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4679000000-99da117bb748c734cc14"}, "peaks": [[50.6805, 20.0], [50.681702, 18.0], [52.522099, 19.0], [53.415901, 21.0], [55.589199, 20.0], [55.7159, 19.0], [56.793201, 23.0], [56.910801, 19.0], [57.033901, 24.0], [59.013199, 21.0], [63.830101, 21.0], [64.816399, 23.0], [65.967903, 21.0], [68.864197, 21.0], [70.694504, 22.0], [75.226601, 24.0], [75.301697, 25.0], [79.519501, 24.0], [83.049896, 235.0], [90.439697, 25.0], [97.148804, 24.0], [103.012299, 25.0], [109.029503, 80.0], [121.029503, 356.0], [127.852203, 20.0], [136.121094, 24.0], [142.128998, 29.0], [145.604797, 25.0], [145.874496, 25.0], [146.760803, 23.0], [147.045303, 80.0], [156.509506, 27.0], [169.014893, 23.0], [169.174698, 28.0], [179.071503, 92.0], [182.365906, 28.0], [184.3013, 24.0], [205.087006, 735.0], [206.090302, 79.0], [217.086899, 28.0], [224.229401, 28.0], [227.804092, 26.0], [233.636307, 27.0], [251.165298, 72.0], [327.123901, 999.0], [328.127106, 204.0], [339.129486, 25.0], [526.588501, 27.0], [578.222717, 25.0], [667.323181, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 540.1988 Da; putative annotation: N/A; putative formula: C21H36N2O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Fa:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329105", "EXTRACTSCAN": "7566", "SCANS": "7566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910200000-e2996b33693f3403f751"}, "peaks": [[57.034, 27.0], [59.013199, 137.0], [71.013298, 58.0], [72.9925, 14.0], [75.008202, 110.0], [85.029099, 373.0], [87.0084, 42.0], [89.023903, 22.0], [95.013603, 159.0], [99.008598, 150.0], [103.003601, 68.0], [113.024498, 999.0], [114.027603, 27.0], [115.003502, 30.0], [117.019402, 68.0], [119.049896, 27.0], [121.029503, 84.0], [121.065903, 49.0], [129.019302, 57.0], [135.045197, 21.0], [157.014297, 25.0], [175.024796, 254.0], [201.023193, 20.0], [241.087204, 151.0], [297.0979, 149.0], [417.11911, 350.0], [418.122192, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 241.1103 Da; putative annotation: N/A; putative formula: C15H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329106", "EXTRACTSCAN": "7567", "SCANS": "7567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-4940000000-69654dd998c6be4d892e"}, "peaks": [[57.033798, 10.0], [59.013199, 699.0], [71.013199, 154.0], [72.992599, 317.0], [73.028999, 101.0], [75.008102, 35.0], [79.956902, 117.0], [85.029099, 265.0], [87.008202, 30.0], [89.024101, 151.0], [93.034302, 107.0], [95.013397, 58.0], [96.9599, 40.0], [99.008698, 49.0], [101.0243, 137.0], [103.0037, 174.0], [106.981102, 27.0], [113.024498, 630.0], [116.0177, 14.0], [124.007301, 85.0], [129.019302, 33.0], [131.035004, 149.0], [133.014496, 47.0], [135.082001, 14.0], [137.024597, 28.0], [141.055893, 71.0], [150.056, 618.0], [151.059601, 26.0], [157.014099, 46.0], [165.056, 63.0], [166.057999, 10.0], [175.024994, 77.0], [177.092499, 27.0], [178.018494, 16.0], [179.071503, 13.0], [193.0354, 686.0], [194.045807, 876.0], [195.049393, 42.0], [195.102707, 419.0], [196.106201, 15.0], [218.049301, 12.0], [219.057098, 160.0], [219.559097, 28.0], [220.065002, 830.0], [239.092697, 999.0], [240.095993, 49.0], [241.0858, 61.0], [259.099091, 11.0], [273.170502, 16.0], [434.151215, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Nitroso-8-quinolinol (delta mass: 82.1968 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_MOCK_48HRS_E_LIPID_048_NEG_24April17_Polaroid_HSST-T3-A923:scan:9478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329107", "EXTRACTSCAN": "7568", "SCANS": "7568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0950000000-b9acda5e4d64af947709"}, "peaks": [[167.246002, 447.0], [173.035294, 277.0], [196.366302, 470.0], [197.262405, 469.0], [225.218506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 259.0698 Da; putative annotation: N/A; putative formula: C11H17NO2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:1759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329108", "EXTRACTSCAN": "7569", "SCANS": "7569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9802000000-f0720b8855c8f19738a2"}, "peaks": [[56.787701, 112.0], [59.0126, 798.0], [69.033096, 240.0], [70.068802, 162.0], [70.072304, 557.0], [71.012398, 561.0], [74.0233, 152.0], [81.033401, 130.0], [85.028099, 228.0], [86.198799, 118.0], [89.023201, 278.0], [96.779198, 194.0], [101.023399, 214.0], [103.719704, 120.0], [111.0075, 284.0], [113.0233, 142.0], [118.024696, 134.0], [118.049797, 249.0], [119.032898, 183.0], [139.002396, 999.0], [141.017395, 176.0], [152.033905, 262.0], [179.054794, 287.0], [196.060806, 239.0], [275.307709, 162.0], [308.7677, 123.0], [309.056091, 132.0], [334.869812, 130.0], [358.118286, 154.0], [376.08429, 187.0], [376.126495, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347719-02_C32H46O10_1H-Benz[e]indene-6,7-diacetic acid, 3-[(3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-2-hydroxy-alpha~7~,alpha~7~,3a,5a,9b-pentamethyl-5-oxo- (delta mass: 590.3038 Da; putative annotation: N/A; putative formula: C31H48N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1179.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_GA6_01_8203:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329109", "EXTRACTSCAN": "7570", "SCANS": "7570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0401090000-9c68eb4f8b8c0ed6ddc6"}, "peaks": [[111.0811, 15.0], [120.058502, 31.0], [135.081299, 664.0], [136.084305, 24.0], [137.060303, 19.0], [153.0914, 25.0], [177.090195, 11.0], [179.070908, 12.0], [213.112701, 20.0], [287.202789, 30.0], [331.191406, 153.0], [332.195801, 18.0], [391.212708, 14.0], [441.299286, 12.0], [467.282288, 48.0], [485.290497, 77.0], [486.293701, 12.0], [509.291595, 49.0], [527.30249, 45.0], [528.303284, 12.0], [543.29657, 39.0], [544.30011, 13.0], [545.312195, 29.0], [587.286804, 78.0], [588.289917, 26.0], [589.302673, 999.0], [590.305908, 228.0], [591.305725, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE-P(18:0_16:0) - (2-aminoethoxy)[2-(hexadecanoyloxy)-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 60.0229 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "762.567000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S03:scan:3602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329110", "EXTRACTSCAN": "7571", "SCANS": "7571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000400-dd62a45af34e6a67f539"}, "peaks": [[59.013901, 11.0], [78.958702, 42.0], [152.996002, 11.0], [168.043503, 17.0], [224.069, 10.0], [239.2388, 15.0], [255.233398, 999.0], [256.236389, 56.0], [283.269104, 27.0], [300.964203, 33.0], [327.233185, 33.0], [446.303406, 24.0], [464.315002, 50.0], [702.545715, 313.0], [703.549683, 53.0], [761.707886, 17.0], [762.546082, 85.0], [762.712219, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100618 Uridine 5'-diphospho-N-acetylgalactosamine|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose (delta mass: 97.9657 Da; putative annotation: N/A; putative formula: C4H2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "704.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:5432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329111", "EXTRACTSCAN": "7572", "SCANS": "7572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4594207000-f6cf1a48a2bed65b0cfc"}, "peaks": [[78.9589, 461.0], [84.324699, 171.0], [112.9067, 201.0], [140.722397, 167.0], [158.925507, 293.0], [212.518295, 210.0], [238.792892, 207.0], [248.248596, 190.0], [272.957886, 242.0], [282.036407, 320.0], [300.041199, 356.0], [384.981506, 268.0], [402.991913, 269.0], [606.069824, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 376.173 Da; putative annotation: N/A; putative formula: C17H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:10241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329112", "EXTRACTSCAN": "7573", "SCANS": "7573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0015-5900000000-15dba16ec2ee333b3692"}, "peaks": [[52.950802, 72.0], [53.379299, 65.0], [55.361099, 61.0], [56.7047, 63.0], [59.013199, 338.0], [59.577, 61.0], [62.1203, 62.0], [71.0131, 399.0], [89.024002, 912.0], [91.9133, 147.0], [93.641098, 69.0], [98.523499, 83.0], [101.024002, 426.0], [112.985802, 81.0], [113.0243, 119.0], [118.717003, 73.0], [119.035004, 85.0], [120.506104, 69.0], [125.0242, 77.0], [127.435303, 72.0], [131.034698, 755.0], [141.363205, 76.0], [141.598602, 75.0], [149.045303, 999.0], [169.014496, 261.0], [191.055893, 471.0], [193.919006, 100.0], [258.904999, 88.0], [268.127106, 83.0], [304.873505, 92.0], [326.437103, 93.0], [358.555206, 76.0], [397.823608, 84.0], [422.016998, 77.0], [434.077087, 83.0], [465.322906, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 358.1991 Da; putative annotation: N/A; putative formula: C18H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:11454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329113", "EXTRACTSCAN": "7574", "SCANS": "7574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-7901000000-2a5e6c509182863b34c9"}, "peaks": [[54.004101, 152.0], [59.0131, 575.0], [62.9842, 148.0], [63.442799, 137.0], [66.394302, 165.0], [70.783401, 152.0], [71.013397, 363.0], [76.343002, 158.0], [84.2696, 186.0], [84.392502, 184.0], [87.574501, 160.0], [88.010002, 208.0], [89.0243, 999.0], [100.045898, 158.0], [101.0243, 628.0], [101.348701, 150.0], [113.024399, 338.0], [119.034897, 247.0], [131.034897, 894.0], [137.326508, 155.0], [148.548401, 171.0], [149.045395, 398.0], [173.361893, 156.0], [174.9561, 490.0], [179.056595, 177.0], [191.055893, 189.0], [193.909897, 218.0], [296.137909, 195.0], [304.914398, 320.0], [312.248901, 169.0], [333.079102, 177.0], [385.581604, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 113.9625 Da; putative annotation: N/A; putative formula: C2H-1N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329114", "EXTRACTSCAN": "7575", "SCANS": "7575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-dc6be7dccb28c308e8b0"}, "peaks": [[58.028599, 12.0], [61.989799, 12.0], [79.955704, 49.0], [80.9617, 63.0], [94.025902, 12.0], [106.025299, 12.0], [110.025902, 18.0], [134.0224, 50.0], [138.016602, 29.0], [139.025604, 23.0], [144.042892, 18.0], [147.030197, 23.0], [153.039398, 12.0], [160.040695, 36.0], [161.0504, 12.0], [161.566193, 12.0], [162.054306, 999.0], [179.021698, 18.0], [180.029099, 18.0], [181.033707, 170.0], [181.156601, 12.0], [194.049698, 23.0], [196.059601, 99.0], [242.019104, 29.0], [276.177307, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 208.1459 Da; putative annotation: N/A; putative formula: C13H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329115", "EXTRACTSCAN": "7576", "SCANS": "7576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-e3ac0cc599589ee94632"}, "peaks": [[57.033199, 19.0], [59.897202, 11.0], [71.880203, 11.0], [80.156998, 11.0], [80.963303, 13.0], [83.0485, 14.0], [87.007401, 14.0], [87.0439, 20.0], [87.151901, 17.0], [91.801003, 15.0], [109.028198, 28.0], [109.0644, 13.0], [119.048897, 45.0], [121.736801, 16.0], [123.0438, 313.0], [125.0233, 13.0], [127.075203, 18.0], [135.043594, 21.0], [149.023102, 92.0], [150.031006, 126.0], [151.038895, 999.0], [151.074905, 37.0], [151.987198, 15.0], [163.0755, 51.0], [165.091003, 23.0], [181.050003, 28.0], [181.298203, 16.0], [181.765305, 15.0], [185.058502, 13.0], [191.070694, 85.0], [193.122406, 20.0], [203.106796, 16.0], [207.102203, 51.0], [261.186615, 18.0], [287.164703, 45.0], [289.143494, 21.0], [305.177094, 18.0], [315.1604, 16.0], [329.020294, 14.0], [333.07489, 17.0], [333.208588, 26.0], [334.139801, 15.0], [359.187195, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 254.1514 Da; putative annotation: N/A; putative formula: C14H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329116", "EXTRACTSCAN": "7577", "SCANS": "7577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0709000000-49273830b6323430a814"}, "peaks": [[126.090797, 18.0], [130.086105, 46.0], [161.095505, 15.0], [163.111694, 702.0], [191.106506, 20.0], [209.153702, 17.0], [276.196198, 54.0], [320.186615, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 28.0034 Da; putative annotation: N/A; putative formula: N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:1:scan:949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329117", "EXTRACTSCAN": "7578", "SCANS": "7578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-5458bbf1778d4fcbc737"}, "peaks": [[99.299599, 15.0], [107.049301, 42.0], [108.460197, 15.0], [117.033897, 17.0], [121.028603, 15.0], [131.049301, 35.0], [133.029297, 19.0], [133.052505, 35.0], [133.064407, 33.0], [134.036606, 54.0], [134.060501, 138.0], [135.044205, 44.0], [149.060303, 91.0], [159.044998, 17.0], [159.923203, 22.0], [160.911499, 16.0], [162.644806, 15.0], [175.918106, 89.0], [176.071198, 716.0], [177.055206, 999.0], [177.933105, 36.0], [179.674698, 16.0], [186.055496, 173.0], [187.039597, 31.0], [188.0354, 26.0], [192.928802, 17.0], [193.928101, 199.0], [194.925507, 26.0], [204.047394, 15.0], [204.066696, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 444.3282 Da; putative annotation: N/A; putative formula: C26H52O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_6:scan:3094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329118", "EXTRACTSCAN": "7579", "SCANS": "7579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ta-5900105000-1e64ff91849f8f079b33"}, "peaks": [[57.033401, 16.0], [59.012798, 83.0], [62.181702, 11.0], [68.815102, 27.0], [68.994499, 21.0], [71.012802, 93.0], [72.991997, 19.0], [73.028099, 11.0], [75.007698, 210.0], [80.964104, 14.0], [85.028397, 255.0], [87.0075, 64.0], [87.0439, 17.0], [89.023399, 41.0], [95.012703, 79.0], [99.007698, 153.0], [101.023499, 10.0], [103.002403, 59.0], [111.007301, 14.0], [112.984497, 71.0], [113.003197, 12.0], [113.0233, 722.0], [114.026802, 18.0], [114.054604, 70.0], [115.002403, 39.0], [117.018402, 89.0], [129.018707, 57.0], [149.059692, 349.0], [150.062698, 15.0], [154.833496, 11.0], [155.081802, 11.0], [157.013199, 28.0], [169.061798, 15.0], [175.023895, 201.0], [176.026993, 12.0], [217.082108, 94.0], [241.974594, 10.0], [242.117706, 20.0], [295.227386, 14.0], [355.265198, 17.0], [414.979309, 16.0], [428.293304, 31.0], [434.987488, 14.0], [443.315186, 212.0], [444.321503, 20.0], [601.338379, 31.0], [618.335876, 20.0], [619.350525, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 613.2448 Da; putative annotation: N/A; putative formula: C25H40N7O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "924.374000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:8975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329119", "EXTRACTSCAN": "7580", "SCANS": "7580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2229000000-40b4e3ed13d95bf35c2d"}, "peaks": [[51.9403, 11.0], [53.4142, 11.0], [59.013199, 15.0], [61.509998, 12.0], [68.878799, 11.0], [71.013298, 15.0], [81.931602, 11.0], [82.857597, 12.0], [83.049797, 118.0], [84.0532, 19.0], [86.023499, 12.0], [88.706001, 12.0], [89.023903, 17.0], [90.574303, 12.0], [91.913498, 26.0], [93.034203, 35.0], [96.100601, 12.0], [109.029404, 28.0], [116.202904, 13.0], [121.029404, 154.0], [122.0327, 14.0], [130.954407, 13.0], [140.712708, 11.0], [147.724396, 13.0], [151.777802, 13.0], [167.111801, 13.0], [173.234604, 13.0], [189.091995, 37.0], [193.905197, 12.0], [205.086807, 308.0], [206.090195, 61.0], [223.8797, 13.0], [229.361694, 13.0], [240.950195, 14.0], [244.0616, 16.0], [285.702911, 13.0], [300.999207, 35.0], [311.109497, 16.0], [311.114288, 12.0], [311.128693, 999.0], [312.132111, 314.0], [313.135315, 26.0], [461.182709, 19.0], [463.640411, 12.0], [564.388, 14.0], [706.966919, 17.0], [730.161499, 14.0], [741.795471, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380901-01_C23H24O10S_ (delta mass: 514.0844 Da; putative annotation: N/A; putative formula: C28H22N2O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1005.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8284:scan:274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329120", "EXTRACTSCAN": "7581", "SCANS": "7581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btc-1391500000-f6248123d1fdca754465"}, "peaks": [[80.9645, 134.0], [103.613602, 17.0], [107.049004, 39.0], [121.029297, 21.0], [151.0401, 291.0], [161.096298, 14.0], [169.104004, 63.0], [170.067001, 15.0], [173.057205, 30.0], [183.081802, 51.0], [185.096497, 50.0], [185.185806, 14.0], [186.071701, 20.0], [186.097794, 22.0], [187.110001, 22.0], [188.046707, 13.0], [195.076004, 34.0], [197.067993, 29.0], [198.065903, 86.0], [199.079193, 13.0], [201.091797, 47.0], [203.105392, 31.0], [211.078903, 19.0], [212.946106, 25.0], [213.053802, 18.0], [213.092407, 925.0], [214.095505, 75.0], [215.105301, 21.0], [229.055496, 18.0], [231.105896, 55.0], [242.061295, 89.0], [257.082306, 807.0], [258.084808, 72.0], [275.094513, 106.0], [275.991913, 14.0], [299.033691, 21.0], [339.053711, 22.0], [357.063599, 338.0], [357.214111, 15.0], [358.066315, 19.0], [359.069885, 21.0], [361.033813, 16.0], [387.281006, 13.0], [409.130798, 281.0], [410.136597, 22.0], [491.102814, 999.0], [492.10321, 166.0], [493.093506, 40.0], [513.075989, 57.0], [1005.194214, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380173-01_C25H28O12_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,6,7,7a-hexahydro-6-hydroxy-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-7-methylene- (delta mass: 520.168 Da; putative annotation: N/A; putative formula: C25H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1039.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_GG6_01_8242:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329121", "EXTRACTSCAN": "7582", "SCANS": "7582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0931040000-4eb63f08b774d87d01e9"}, "peaks": [[95.051697, 14.0], [97.027, 27.0], [113.024803, 52.0], [117.031502, 15.0], [119.049202, 124.0], [121.066002, 35.0], [123.044502, 275.0], [124.051903, 25.0], [133.063202, 16.0], [134.036606, 30.0], [145.028107, 678.0], [146.028702, 19.0], [147.050903, 10.0], [149.059402, 128.0], [150.063599, 10.0], [161.059998, 157.0], [163.038895, 474.0], [167.070206, 139.0], [177.054794, 97.0], [187.040298, 42.0], [193.050598, 113.0], [205.0495, 438.0], [211.059006, 35.0], [235.060501, 165.0], [265.070404, 375.0], [266.076294, 27.0], [307.080688, 272.0], [308.089111, 21.0], [325.093597, 137.0], [475.164886, 118.0], [476.156586, 13.0], [519.149414, 999.0], [520.154419, 137.0], [521.155273, 13.0], [618.169128, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 174.0163 Da; putative annotation: N/A; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M4-0803-NEG:scan:4074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329122", "EXTRACTSCAN": "7583", "SCANS": "7583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0896200000-e77537ceebdb18cca769"}, "peaks": [[128.035797, 222.0], [143.046494, 361.0], [146.045898, 160.0], [160.008408, 190.0], [166.099197, 80.0], [177.031494, 47.0], [179.049698, 24.0], [192.075897, 37.0], [197.059799, 62.0], [210.088394, 179.0], [254.0793, 320.0], [272.089691, 420.0], [283.265015, 156.0], [283.279114, 163.0], [288.068787, 60.0], [306.077301, 999.0], [408.113708, 71.0], [480.082001, 164.0], [480.27301, 106.0], [480.307404, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 231.0717 Da; putative annotation: N/A; putative formula: C5H9N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:2290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329123", "EXTRACTSCAN": "7584", "SCANS": "7584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btc-2292300000-78a312fff3c089ac1ef4"}, "peaks": [[78.958603, 39.0], [96.968697, 595.0], [128.034195, 142.0], [138.980301, 227.0], [146.048294, 117.0], [169.000702, 27.0], [198.075897, 59.0], [211.005402, 232.0], [224.057999, 128.0], [229.011993, 405.0], [230.0103, 179.0], [242.059204, 151.0], [259.022491, 593.0], [260.030487, 482.0], [260.045105, 67.0], [260.074188, 157.0], [358.03891, 158.0], [358.056488, 466.0], [472.089294, 45.0], [490.100006, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096877_n:scan:515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329124", "EXTRACTSCAN": "7585", "SCANS": "7585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-a47f11d48c2d182f446d"}, "peaks": [[118.991501, 20.0], [134.059494, 12.0], [136.015396, 105.0], [144.044296, 14.0], [147.031296, 28.0], [151.038696, 29.0], [160.0392, 98.0], [162.054794, 999.0], [162.981201, 30.0], [163.058807, 36.0], [164.010498, 34.0], [179.034103, 21.0], [188.034302, 76.0], [192.005402, 20.0], [206.045105, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(1H-Benzimidazol-2-ylsulfanyl)furan--2-carbaldehyde (delta mass: 108.064 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_102RM_SKWA-24-3-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run915:scan:2903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329125", "EXTRACTSCAN": "7586", "SCANS": "7586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-fa455f24e6c63d1d37ee"}, "peaks": [[147.878906, 10.0], [147.902893, 16.0], [147.910904, 19.0], [147.9198, 30.0], [147.929001, 18.0], [147.937103, 21.0], [171.045105, 48.0], [173.498795, 14.0], [187.040207, 26.0], [199.040405, 77.0], [202.078796, 330.0], [202.095795, 76.0], [202.100494, 47.0], [202.107193, 25.0], [215.035004, 121.0], [225.019501, 28.0], [226.026993, 11.0], [227.717606, 10.0], [234.591705, 10.0], [242.021896, 17.0], [243.029907, 999.0], [243.045303, 16.0], [351.087708, 163.0], [351.123993, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:10439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329126", "EXTRACTSCAN": "7587", "SCANS": "7587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9736000000-40a0f1e05e96ee8bc633"}, "peaks": [[50.219601, 128.0], [56.162102, 105.0], [58.225399, 123.0], [60.217098, 113.0], [71.025497, 129.0], [82.846397, 118.0], [83.049698, 650.0], [83.904701, 117.0], [90.367599, 128.0], [91.914001, 241.0], [93.133102, 127.0], [97.182503, 125.0], [109.029503, 273.0], [121.029404, 771.0], [147.044693, 176.0], [148.707794, 128.0], [157.686493, 176.0], [174.955505, 129.0], [185.571503, 150.0], [205.087097, 776.0], [300.995514, 125.0], [327.123199, 283.0], [371.030304, 153.0], [371.113007, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 364.9737 Da; putative annotation: N/A; putative formula: C8H7N5O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:5890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329127", "EXTRACTSCAN": "7588", "SCANS": "7588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4923000000-3683c84f943b53ffc900"}, "peaks": [[57.0331, 24.0], [59.012402, 133.0], [71.012299, 36.0], [72.991798, 11.0], [74.023102, 103.0], [75.007202, 65.0], [85.027901, 296.0], [87.007103, 21.0], [89.022797, 15.0], [95.012199, 130.0], [99.007103, 109.0], [103.001999, 59.0], [110.939201, 100.0], [112.936302, 167.0], [113.022697, 999.0], [114.0261, 22.0], [115.002296, 21.0], [117.017502, 42.0], [129.017395, 33.0], [157.012299, 24.0], [175.022903, 347.0], [192.064606, 61.0], [219.893707, 15.0], [286.971008, 161.0], [288.967987, 307.0], [322.947998, 11.0], [324.945007, 635.0], [325.947601, 14.0], [539.999329, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 259.9356 Da; putative annotation: N/A; putative formula: C10N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:5710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329128", "EXTRACTSCAN": "7589", "SCANS": "7589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3923000000-3c3fdc021f43f44fb520"}, "peaks": [[51.745899, 10.0], [55.561699, 13.0], [57.033001, 20.0], [59.012402, 139.0], [71.012199, 43.0], [73.028, 13.0], [75.007301, 64.0], [85.027901, 263.0], [87.007301, 24.0], [89.022697, 42.0], [95.012199, 90.0], [96.967796, 14.0], [99.007004, 100.0], [103.001999, 61.0], [103.7286, 10.0], [110.939301, 238.0], [110.947304, 21.0], [110.973999, 63.0], [113.022697, 999.0], [115.0019, 19.0], [117.017502, 39.0], [122.510902, 12.0], [129.017502, 39.0], [129.595795, 11.0], [143.062393, 13.0], [146.380203, 13.0], [157.012405, 24.0], [175.022995, 379.0], [227.0215, 16.0], [270.924591, 15.0], [286.970886, 463.0], [288.968201, 29.0], [294.925507, 18.0], [322.947998, 735.0], [323.949493, 13.0], [324.945404, 58.0], [434.958893, 183.0], [435.134491, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 180.0444 Da; putative annotation: N/A; putative formula: C10H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:3114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329129", "EXTRACTSCAN": "7590", "SCANS": "7590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-4933000000-e4e7a7a7adb48ee4051b"}, "peaks": [[56.308998, 30.0], [57.033501, 63.0], [59.012798, 115.0], [69.214203, 31.0], [72.992104, 85.0], [73.028503, 134.0], [74.4683, 31.0], [75.007698, 35.0], [78.9179, 116.0], [78.957901, 39.0], [79.956299, 57.0], [80.915901, 112.0], [80.964203, 86.0], [87.007896, 73.0], [99.007896, 32.0], [101.023399, 35.0], [121.065399, 29.0], [123.044197, 41.0], [125.059898, 33.0], [133.065201, 34.0], [135.044403, 476.0], [137.023499, 344.0], [148.015701, 64.0], [155.034393, 32.0], [161.024094, 40.0], [161.097, 30.0], [175.003098, 48.0], [179.0345, 999.0], [180.037598, 71.0], [189.128098, 35.0], [201.091293, 32.0], [205.122894, 31.0], [207.0298, 301.0], [210.434998, 48.0], [225.040207, 332.0], [226.044205, 46.0], [247.134201, 38.0], [267.102814, 30.0], [279.15921, 33.0], [343.155487, 69.0], [343.192596, 46.0], [345.17041, 32.0], [385.150909, 51.0], [385.188812, 48.0], [386.1315, 44.0], [386.156494, 48.0], [386.191589, 30.0], [387.10791, 56.0], [387.144989, 257.0], [387.181305, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 244.0951 Da; putative annotation: N/A; putative formula: C11H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329130", "EXTRACTSCAN": "7591", "SCANS": "7591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900300000-40023d34bb044c245f5e"}, "peaks": [[57.033901, 57.0], [59.013199, 14.0], [65.0028, 72.0], [71.013603, 42.0], [73.028702, 12.0], [81.034302, 39.0], [83.013603, 180.0], [85.029099, 26.0], [95.013702, 15.0], [97.029198, 19.0], [101.024597, 38.0], [105.034302, 12.0], [107.014, 133.0], [109.029404, 12.0], [113.024498, 15.0], [117.034897, 21.0], [121.029602, 15.0], [123.009201, 17.0], [124.016998, 50.0], [125.024399, 480.0], [127.040199, 76.0], [131.013702, 17.0], [132.021606, 14.0], [133.029602, 412.0], [135.045197, 96.0], [137.024399, 12.0], [139.039795, 11.0], [145.029297, 38.0], [149.024307, 19.0], [149.995895, 55.0], [151.003693, 507.0], [161.024506, 999.0], [168.006699, 60.0], [169.014206, 124.0], [175.003601, 32.0], [179.035202, 22.0], [193.015198, 25.0], [413.108185, 644.0], [413.147186, 655.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 341.1632 Da; putative annotation: N/A; putative formula: C13H23N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329131", "EXTRACTSCAN": "7592", "SCANS": "7592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0409000000-02e88fb86e3e6e89311c"}, "peaks": [[84.574203, 13.0], [105.475899, 12.0], [113.905296, 11.0], [168.878906, 13.0], [173.492401, 12.0], [173.537903, 653.0], [173.556702, 84.0], [173.565201, 22.0], [173.576904, 19.0], [195.064194, 12.0], [267.065399, 26.0], [310.107208, 149.0], [311.111511, 14.0], [325.130493, 496.0], [326.133301, 35.0], [340.153809, 999.0], [340.22229, 16.0], [341.157715, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 728.3314 Da; putative annotation: N/A; putative formula: C33H54N4O10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1068.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329132", "EXTRACTSCAN": "7593", "SCANS": "7593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0409000000-005d349d7de05741ffda"}, "peaks": [[103.179497, 15.0], [125.023697, 40.0], [161.022995, 47.0], [173.526505, 58.0], [173.544998, 693.0], [185.587097, 24.0], [243.028305, 32.0], [275.372803, 25.0], [287.054108, 28.0], [310.107208, 69.0], [325.130402, 381.0], [326.13681, 42.0], [340.1539, 999.0], [340.201111, 51.0], [341.15741, 49.0], [386.159485, 126.0], [521.877075, 27.0], [646.533508, 29.0], [725.503174, 27.0], [847.526428, 32.0], [895.326172, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329133", "EXTRACTSCAN": "7594", "SCANS": "7594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0209501000-2302fb03b05125bd093d"}, "peaks": [[88.296204, 29.0], [93.212303, 29.0], [114.392998, 30.0], [135.044495, 37.0], [151.002396, 39.0], [161.023499, 110.0], [173.534607, 86.0], [177.018097, 101.0], [178.997604, 77.0], [181.121994, 40.0], [192.551804, 33.0], [242.962708, 32.0], [252.133499, 32.0], [271.0242, 51.0], [315.013092, 47.0], [315.979797, 39.0], [316.021088, 909.0], [317.028595, 662.0], [318.034088, 49.0], [330.798187, 31.0], [479.082397, 999.0], [480.08371, 87.0], [483.550903, 33.0], [641.13623, 218.0], [641.216309, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 76.0153 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-02h-2_IR002__300:scan:615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329134", "EXTRACTSCAN": "7595", "SCANS": "7595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-2930000000-68f5c67f12831f8972b8"}, "peaks": [[50.553699, 76.0], [57.9133, 105.0], [69.238701, 108.0], [69.908501, 112.0], [85.638702, 114.0], [89.145599, 105.0], [119.502602, 107.0], [132.044601, 116.0], [137.385193, 112.0], [158.023193, 538.0], [182.263, 107.0], [190.049698, 999.0], [222.076294, 686.0], [266.065094, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chromone-3-carboxylic acid (delta mass: 87.9799 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301316_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_2_Neg:scan:1033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329135", "EXTRACTSCAN": "7596", "SCANS": "7596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0940000000-ea6e636d834316b44ec1"}, "peaks": [[59.013, 20.0], [78.917999, 22.0], [79.956398, 73.0], [80.964203, 96.0], [96.959099, 49.0], [117.033699, 78.0], [119.049202, 16.0], [123.044098, 17.0], [133.028793, 20.0], [137.0233, 15.0], [145.028595, 42.0], [145.039993, 29.0], [145.064896, 62.0], [147.044495, 40.0], [147.080704, 20.0], [161.023804, 821.0], [161.058304, 46.0], [163.038895, 20.0], [163.075607, 17.0], [171.008301, 155.0], [171.044296, 23.0], [171.080597, 19.0], [173.060196, 24.0], [174.031693, 20.0], [175.038895, 17.0], [175.0755, 15.0], [177.018295, 23.0], [187.039001, 16.0], [189.018799, 999.0], [189.052505, 185.0], [189.089096, 64.0], [189.127594, 29.0], [191.070602, 18.0], [205.014603, 70.0], [205.048203, 26.0], [207.0298, 18.0], [214.998505, 55.0], [215.070496, 20.0], [215.107803, 31.0], [219.463898, 39.0], [233.008896, 194.0], [233.045502, 94.0], [233.080902, 77.0], [233.118301, 49.0], [259.024292, 18.0], [276.998413, 353.0], [277.036499, 100.0], [277.073303, 175.0], [277.109894, 92.0], [277.14621, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 180.0595 Da; putative annotation: N/A; putative formula: C6H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:5135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329136", "EXTRACTSCAN": "7597", "SCANS": "7597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6900000000-08e2351de5efd0f956e8"}, "peaks": [[59.013199, 35.0], [59.013599, 31.0], [71.012802, 46.0], [71.013397, 70.0], [71.014, 67.0], [71.014503, 41.0], [72.991798, 51.0], [72.992401, 82.0], [72.992996, 84.0], [72.993599, 54.0], [72.994202, 26.0], [75.006203, 31.0], [75.006798, 121.0], [75.007401, 304.0], [75.008003, 502.0], [75.008698, 578.0], [75.0093, 407.0], [75.009903, 220.0], [75.010498, 67.0], [85.028297, 30.0], [85.028999, 49.0], [85.0298, 50.0], [85.030502, 33.0], [87.007202, 33.0], [87.008003, 56.0], [87.008797, 66.0], [87.009499, 47.0], [92.928299, 34.0], [94.925903, 29.0], [129.017807, 27.0], [129.019196, 42.0], [129.020599, 40.0], [147.026794, 28.0], [147.028503, 47.0], [147.030197, 57.0], [147.031906, 42.0], [165.033096, 58.0], [165.035004, 232.0], [165.037094, 552.0], [165.039093, 899.0], [165.041107, 999.0], [165.043106, 688.0], [165.045105, 364.0], [165.047104, 113.0], [165.049103, 38.0], [179.051498, 36.0], [179.053802, 67.0], [179.056, 94.0], [179.058304, 79.0], [179.060593, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 45.9991 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_BE10_01_3276:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329137", "EXTRACTSCAN": "7598", "SCANS": "7598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0090080000-15fff5dcb201069f9fd5"}, "peaks": [[140.855804, 14.0], [142.239807, 12.0], [227.034302, 88.0], [255.0289, 71.0], [277.237793, 66.0], [277.423492, 20.0], [284.0336, 711.0], [285.037506, 115.0], [286.0336, 22.0], [295.718201, 27.0], [301.035614, 28.0], [579.132385, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 219.1291 Da; putative annotation: N/A; putative formula: C12H18N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_E:scan:880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329138", "EXTRACTSCAN": "7599", "SCANS": "7599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9800000000-221ada2720f4fee8226d"}, "peaks": [[57.034, 31.0], [59.013302, 197.0], [71.013397, 121.0], [72.992599, 87.0], [73.0289, 41.0], [75.008301, 59.0], [76.022202, 969.0], [85.029198, 465.0], [87.008598, 38.0], [89.0242, 71.0], [95.013603, 155.0], [96.959702, 11.0], [99.008598, 109.0], [101.0243, 46.0], [103.003601, 130.0], [113.024498, 999.0], [114.027603, 23.0], [115.0037, 23.0], [117.019096, 45.0], [124.0075, 63.0], [129.019394, 40.0], [131.034897, 56.0], [133.013901, 21.0], [141.092102, 174.0], [146.938797, 46.0], [157.014206, 21.0], [175.024796, 202.0], [190.928894, 32.0], [193.035294, 382.0], [218.122101, 164.0], [317.124786, 47.0], [393.204803, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 350.1005 Da; putative annotation: N/A; putative formula: C17H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329139", "EXTRACTSCAN": "7600", "SCANS": "7600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-2903000000-6d5dfa471e1ed532f7e7"}, "peaks": [[51.776699, 33.0], [52.5285, 24.0], [57.034302, 32.0], [59.013599, 55.0], [62.987, 28.0], [65.966797, 26.0], [71.013702, 80.0], [75.008598, 42.0], [85.029404, 297.0], [95.013702, 102.0], [96.894798, 31.0], [99.008698, 95.0], [103.003601, 86.0], [113.024399, 846.0], [117.019203, 78.0], [124.180496, 30.0], [129.018799, 58.0], [137.024597, 41.0], [145.087402, 32.0], [149.061005, 67.0], [155.034607, 59.0], [175.024704, 280.0], [175.040298, 923.0], [193.050903, 215.0], [212.002197, 81.0], [274.690613, 32.0], [349.093201, 999.0], [349.135406, 54.0], [525.124878, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 426.0997 Da; putative annotation: N/A; putative formula: C19H24O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329140", "EXTRACTSCAN": "7601", "SCANS": "7601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6920000000-89b65e0afdf4ef7bd04f"}, "peaks": [[59.013599, 134.0], [65.652, 11.0], [71.013702, 150.0], [73.029297, 47.0], [82.718399, 11.0], [85.029297, 32.0], [87.008598, 55.0], [88.9879, 145.0], [89.024399, 999.0], [89.028603, 15.0], [89.030197, 15.0], [95.013397, 18.0], [97.029404, 41.0], [101.0243, 287.0], [103.040298, 18.0], [113.024399, 337.0], [116.035004, 18.0], [116.928497, 40.0], [117.019203, 29.0], [119.034897, 164.0], [125.0243, 56.0], [129.019302, 22.0], [131.035095, 76.0], [135.030106, 49.0], [141.019501, 14.0], [143.034897, 163.0], [145.050598, 26.0], [161.045395, 364.0], [161.059006, 20.0], [163.061005, 121.0], [171.029999, 40.0], [175.024704, 68.0], [179.056, 419.0], [185.045593, 14.0], [189.040894, 39.0], [205.071701, 447.0], [207.050797, 105.0], [235.045105, 55.0], [247.082703, 136.0], [259.060486, 12.0], [265.836212, 13.0], [291.402313, 13.0], [305.959106, 13.0], [318.360199, 14.0], [325.114685, 76.0], [367.123901, 69.0], [409.13559, 131.0], [437.128113, 28.0], [483.322998, 13.0], [558.039612, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 198.0307 Da; putative annotation: N/A; putative formula: C6H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_12.74:scan:301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329141", "EXTRACTSCAN": "7602", "SCANS": "7602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9634000000-bcaf2d87e32e8d149929"}, "peaks": [[59.009998, 81.0], [59.0163, 164.0], [59.024601, 72.0], [71.012199, 299.0], [72.9916, 40.0], [73.0299, 151.0], [77.039497, 41.0], [78.955299, 274.0], [79.9589, 158.0], [80.961998, 95.0], [85.031197, 217.0], [87.005402, 131.0], [89.024803, 571.0], [89.038399, 44.0], [94.980003, 46.0], [95.016403, 23.0], [96.9599, 999.0], [97.028397, 46.0], [97.957397, 186.0], [99.043297, 70.0], [101.027298, 189.0], [101.058899, 47.0], [113.023399, 275.0], [119.036301, 167.0], [119.047401, 393.0], [125.023804, 79.0], [131.038895, 215.0], [140.003204, 56.0], [143.034103, 253.0], [149.046707, 29.0], [152.996002, 218.0], [153.009399, 44.0], [161.048294, 238.0], [179.056595, 396.0], [214.080902, 137.0], [215.032104, 69.0], [221.066299, 489.0], [227.072098, 71.0], [247.159302, 76.0], [257.063202, 38.0], [295.231293, 40.0], [297.104187, 121.0], [297.127502, 202.0], [297.245209, 223.0], [333.143005, 43.0], [341.105286, 304.0], [377.13031, 602.0], [377.170288, 68.0], [377.203186, 894.0], [377.276703, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 155.0428 Da; putative annotation: N/A; putative formula: C7H11NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run643:scan:3681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329142", "EXTRACTSCAN": "7603", "SCANS": "7603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9820000000-b8040421bb30946f6aac"}, "peaks": [[51.447498, 53.0], [53.422001, 53.0], [55.619999, 60.0], [58.005299, 109.0], [59.013199, 596.0], [59.096298, 59.0], [71.013199, 344.0], [72.525497, 65.0], [72.992599, 92.0], [87.008301, 85.0], [89.024101, 305.0], [101.024498, 455.0], [119.035004, 999.0], [121.313499, 66.0], [129.661804, 73.0], [136.842606, 66.0], [182.177094, 59.0], [191.056793, 74.0], [209.066605, 471.0], [226.949905, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 166.1462 Da; putative annotation: N/A; putative formula: C10H18N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329143", "EXTRACTSCAN": "7604", "SCANS": "7604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-3953100000-18c03d54e78ca0db8b16"}, "peaks": [[50.175098, 57.0], [55.370998, 52.0], [59.012798, 115.0], [61.567799, 53.0], [71.012901, 165.0], [74.023697, 194.0], [87.007599, 117.0], [87.055298, 213.0], [89.023399, 177.0], [101.023399, 295.0], [113.023499, 160.0], [115.075302, 474.0], [119.033798, 77.0], [126.987999, 222.0], [129.091202, 150.0], [131.033798, 73.0], [140.670303, 50.0], [141.003601, 75.0], [143.033905, 113.0], [161.044693, 165.0], [162.536301, 59.0], [163.060593, 58.0], [179.055405, 135.0], [183.015106, 65.0], [183.063507, 98.0], [185.129501, 125.0], [187.009201, 80.0], [195.014297, 180.0], [220.299103, 54.0], [229.118698, 999.0], [243.035904, 426.0], [272.926208, 61.0], [294.979614, 61.0], [303.511108, 167.0], [323.097504, 148.0], [341.108185, 655.0], [439.181091, 230.0], [445.858612, 59.0], [465.265503, 61.0], [471.985413, 58.0], [472.6651, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 226.0478 Da; putative annotation: N/A; putative formula: C10H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329144", "EXTRACTSCAN": "7605", "SCANS": "7605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-7970000000-9b30dc1958fcb778c9ac"}, "peaks": [[57.061501, 42.0], [59.012798, 52.0], [62.884701, 37.0], [85.028503, 977.0], [88.448402, 36.0], [96.959198, 50.0], [107.387901, 43.0], [121.028603, 42.0], [129.018494, 114.0], [130.907196, 36.0], [142.455597, 46.0], [147.029099, 235.0], [149.023605, 110.0], [153.018997, 34.0], [181.050003, 44.0], [191.018997, 692.0], [209.029602, 999.0], [209.921799, 49.0], [262.235992, 47.0], [297.610504, 40.0], [417.010406, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 568.1075 Da; putative annotation: N/A; putative formula: C25H28O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329145", "EXTRACTSCAN": "7606", "SCANS": "7606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-7922000000-b21b6846bc183b965276"}, "peaks": [[57.0336, 53.0], [59.012901, 31.0], [70.1521, 29.0], [72.233704, 24.0], [72.985001, 25.0], [74.343102, 27.0], [76.140999, 23.0], [83.503502, 25.0], [85.028503, 983.0], [85.054604, 25.0], [86.570702, 28.0], [87.399101, 24.0], [98.349403, 26.0], [108.2911, 28.0], [129.018402, 138.0], [133.028503, 39.0], [147.029007, 344.0], [166.804504, 25.0], [169.345901, 25.0], [173.007797, 40.0], [191.019104, 999.0], [193.153107, 25.0], [195.029099, 37.0], [209.029694, 433.0], [303.497406, 85.0], [303.516388, 52.0], [345.871796, 28.0], [387.057404, 273.0], [476.910614, 24.0], [679.800781, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydrophaseic acid (delta mass: 67.9175 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:4365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329146", "EXTRACTSCAN": "7607", "SCANS": "7607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1490000000-8587ad3601559cae35b3"}, "peaks": [[50.651199, 54.0], [68.740898, 50.0], [70.108902, 61.0], [77.409401, 58.0], [87.601601, 50.0], [101.673203, 44.0], [108.997299, 46.0], [112.113602, 49.0], [123.080597, 143.0], [134.401001, 55.0], [139.002396, 75.0], [150.320999, 50.0], [152.010803, 54.0], [153.018402, 62.0], [171.117096, 151.0], [189.127594, 56.0], [201.127594, 101.0], [216.834106, 54.0], [219.138794, 65.0], [222.129501, 49.0], [237.149094, 283.0], [247.195404, 49.0], [264.132904, 50.0], [270.019196, 57.0], [276.028809, 53.0], [281.139191, 999.0], [349.127411, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 166.0269 Da; putative annotation: N/A; putative formula: C8H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-1-419_IR02_062:scan:5400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329147", "EXTRACTSCAN": "7608", "SCANS": "7608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900032000-09692d29e45ec315c1dc"}, "peaks": [[59.013302, 17.0], [71.013496, 62.0], [89.0243, 83.0], [101.024597, 36.0], [113.024696, 34.0], [119.035004, 16.0], [121.029701, 576.0], [161.0457, 45.0], [165.019501, 999.0], [165.039093, 36.0], [179.055893, 69.0], [221.067001, 34.0], [323.099915, 14.0], [341.108795, 137.0], [503.162506, 674.0], [669.189697, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 174.0254 Da; putative annotation: N/A; putative formula: C9H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329148", "EXTRACTSCAN": "7609", "SCANS": "7609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-8879f418f75bdcc11b42"}, "peaks": [[85.029404, 16.0], [113.024399, 40.0], [134.037201, 106.0], [149.060699, 34.0], [155.034698, 18.0], [173.045395, 53.0], [191.035095, 63.0], [191.056, 25.0], [193.050507, 999.0], [367.10379, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 165.0425 Da; putative annotation: N/A; putative formula: C8H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-1-433-3-S_IR02__056:scan:2826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329149", "EXTRACTSCAN": "7610", "SCANS": "7610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsi-0905700000-2d6b76f48e6b1c1a1292"}, "peaks": [[61.6866, 10.0], [71.012199, 15.0], [74.2649, 10.0], [84.198997, 11.0], [85.027702, 32.0], [87.757698, 10.0], [95.012299, 20.0], [101.023003, 11.0], [108.019997, 166.0], [109.027901, 88.0], [110.023102, 18.0], [112.584297, 10.0], [113.022797, 19.0], [121.027901, 13.0], [123.007202, 23.0], [124.195702, 11.0], [136.038803, 14.0], [138.054703, 61.0], [152.0103, 485.0], [153.006805, 18.0], [153.018097, 170.0], [164.034103, 123.0], [165.017899, 13.0], [283.255402, 15.0], [292.150513, 13.0], [302.110901, 13.0], [315.072205, 713.0], [480.114807, 999.0], [480.306305, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 62.9956 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329150", "EXTRACTSCAN": "7611", "SCANS": "7611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0900600000-88fd99d06cbf9d3136d9"}, "peaks": [[93.033203, 18.0], [107.048798, 94.0], [111.055199, 14.0], [112.026604, 26.0], [121.027901, 12.0], [127.050102, 61.0], [133.028107, 28.0], [140.021393, 228.0], [155.044998, 783.0], [161.034195, 44.0], [169.039307, 17.0], [174.042496, 13.0], [178.086395, 15.0], [192.065704, 53.0], [245.092697, 76.0], [263.104797, 23.0], [275.115295, 36.0], [285.100311, 16.0], [301.095398, 22.0], [329.089508, 44.0], [437.146698, 999.0], [454.148895, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 278.0095 Da; putative annotation: N/A; putative formula: C9H10O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68RM_BESC-847-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run975:scan:2711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329151", "EXTRACTSCAN": "7612", "SCANS": "7612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-067i-0910200000-4e76268e4cedeea50203"}, "peaks": [[62.333801, 13.0], [79.956902, 35.0], [87.215698, 10.0], [91.018898, 26.0], [93.0345, 23.0], [93.360901, 11.0], [94.228401, 11.0], [96.959999, 58.0], [108.0214, 43.0], [109.029297, 45.0], [111.044998, 24.0], [121.029503, 26.0], [123.008598, 20.0], [123.044998, 43.0], [124.016403, 11.0], [132.221405, 12.0], [135.008896, 102.0], [137.024902, 54.0], [138.032196, 136.0], [139.040604, 77.0], [149.024399, 115.0], [150.031494, 24.0], [150.669403, 11.0], [151.039795, 89.0], [151.103806, 12.0], [152.011505, 126.0], [153.019501, 86.0], [165.019302, 34.0], [166.0271, 999.0], [167.034897, 83.0], [180.510498, 12.0], [181.050705, 581.0], [190.233307, 11.0], [197.022095, 30.0], [211.061096, 219.0], [227.814499, 13.0], [261.007812, 29.0], [291.017487, 31.0], [297.062286, 61.0], [379.103485, 17.0], [428.332886, 16.0], [459.060089, 657.0], [459.328705, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 44.9851 Da; putative annotation: N/A; putative formula: H-1NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329152", "EXTRACTSCAN": "7613", "SCANS": "7613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-7322eed532bdbf0fa5ab"}, "peaks": [[51.488701, 26.0], [51.887501, 37.0], [53.780998, 28.0], [56.367401, 31.0], [56.661301, 30.0], [58.417599, 31.0], [58.804199, 29.0], [67.862396, 29.0], [68.777397, 39.0], [73.028702, 176.0], [76.526604, 34.0], [78.545601, 34.0], [78.965797, 35.0], [89.023903, 32.0], [92.585403, 38.0], [93.034103, 361.0], [99.008301, 89.0], [99.044998, 43.0], [102.055901, 103.0], [111.044998, 340.0], [111.179901, 43.0], [116.879097, 43.0], [129.020004, 40.0], [130.050903, 71.0], [137.024094, 187.0], [143.034897, 65.0], [146.045807, 228.0], [146.961105, 40.0], [147.366394, 37.0], [150.042206, 51.0], [150.983093, 47.0], [154.548203, 35.0], [155.035004, 178.0], [173.045303, 999.0], [173.052597, 52.0], [174.048904, 54.0], [190.442093, 40.0], [190.987, 52.0], [194.552994, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 182.085 Da; putative annotation: N/A; putative formula: C12H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060124:scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329153", "EXTRACTSCAN": "7614", "SCANS": "7614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-68d1e9fb88762db62052"}, "peaks": [[95.013802, 14.0], [113.0243, 223.0], [131.034897, 27.0], [131.415497, 10.0], [131.451996, 13.0], [131.468002, 18.0], [131.486694, 20.0], [131.489502, 24.0], [131.498993, 17.0], [131.504593, 20.0], [131.509796, 15.0], [175.024506, 260.0], [193.025208, 11.0], [193.035004, 999.0], [197.0448, 13.0], [198.048706, 15.0], [198.671997, 11.0], [199.097198, 158.0], [357.118103, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Chloro-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethanone (delta mass: 43.9847 Da; putative annotation: N/A; putative formula: N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060143:scan:909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329154", "EXTRACTSCAN": "7615", "SCANS": "7615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-5d9670868f8122153bfa"}, "peaks": [[131.395004, 11.0], [131.436203, 10.0], [131.466202, 14.0], [131.473206, 29.0], [131.484406, 22.0], [131.495193, 23.0], [131.505005, 45.0], [131.5121, 26.0], [131.546005, 10.0], [178.087296, 18.0], [191.058502, 52.0], [206.082001, 441.0], [207.085297, 56.0], [229.076096, 10.0], [250.071594, 999.0], [251.074997, 111.0], [254.996704, 34.0], [286.038605, 325.0], [287.042114, 30.0], [312.017914, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 179.0586 Da; putative annotation: N/A; putative formula: C9H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF84_NEG:scan:659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329155", "EXTRACTSCAN": "7616", "SCANS": "7616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w3-1493000000-cf8512bde34a2315fe9a"}, "peaks": [[83.024498, 18.0], [93.033997, 287.0], [95.809097, 11.0], [99.985497, 17.0], [114.037598, 78.0], [120.044601, 30.0], [123.044403, 17.0], [129.0121, 267.0], [132.020905, 38.0], [133.028793, 152.0], [134.060303, 28.0], [145.5159, 10.0], [146.060196, 14.0], [148.039505, 31.0], [149.022202, 96.0], [152.082199, 43.0], [158.027206, 35.0], [163.021301, 17.0], [171.058594, 10.0], [172.039597, 32.0], [177.021393, 17.0], [178.050095, 144.0], [180.076996, 35.0], [189.065903, 22.0], [192.067398, 19.0], [192.076904, 283.0], [200.058304, 67.0], [200.450897, 10.0], [205.061096, 41.0], [206.027206, 453.0], [217.060806, 12.0], [223.053696, 717.0], [231.064102, 17.0], [243.112701, 187.0], [246.086807, 13.0], [249.018997, 19.0], [249.032806, 278.0], [286.118591, 999.0], [287.122406, 12.0], [290.077209, 21.0], [303.079712, 40.0], [320.10611, 144.0], [330.108307, 197.0], [345.645386, 11.0], [364.095886, 822.0], [365.098114, 12.0], [423.170898, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 367.1801 Da; putative annotation: N/A; putative formula: C23H21N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_20NEG:scan:4570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329156", "EXTRACTSCAN": "7617", "SCANS": "7617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6619020000-954837eac76e0a4c0cc3"}, "peaks": [[50.578899, 20.0], [57.680901, 21.0], [60.1418, 19.0], [62.998501, 21.0], [65.885101, 19.0], [66.191299, 23.0], [69.192398, 20.0], [70.010002, 20.0], [71.013702, 50.0], [72.992996, 27.0], [75.008598, 50.0], [80.2286, 18.0], [82.650497, 18.0], [85.026901, 28.0], [85.029503, 456.0], [87.008598, 53.0], [89.0243, 36.0], [89.842598, 19.0], [92.683998, 18.0], [95.013901, 248.0], [99.008797, 159.0], [103.0037, 70.0], [113.024498, 999.0], [114.283501, 21.0], [117.019402, 59.0], [119.704399, 21.0], [129.019104, 37.0], [135.516098, 22.0], [168.2379, 26.0], [175.024994, 190.0], [188.392593, 23.0], [264.96759, 23.0], [280.062286, 50.0], [292.189789, 21.0], [294.077301, 133.0], [309.10141, 72.0], [309.138702, 21.0], [310.108185, 27.0], [337.133209, 168.0], [338.140808, 939.0], [366.172089, 730.0], [542.20459, 508.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 200.0278 Da; putative annotation: N/A; putative formula: C3H8N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_5NEG:scan:518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329157", "EXTRACTSCAN": "7618", "SCANS": "7618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3912030000-7715e53632186fe7677f"}, "peaks": [[53.148399, 29.0], [56.347301, 31.0], [58.460999, 36.0], [60.350399, 34.0], [62.9296, 31.0], [67.214699, 39.0], [71.013496, 127.0], [73.029404, 178.0], [75.002502, 29.0], [83.013496, 89.0], [85.029198, 46.0], [89.024399, 221.0], [97.029297, 220.0], [101.024399, 532.0], [109.507103, 29.0], [113.024597, 151.0], [115.039902, 47.0], [119.034698, 120.0], [125.024101, 35.0], [143.034897, 171.0], [149.045197, 34.0], [160.841904, 127.0], [161.0457, 957.0], [162.839096, 124.0], [164.397293, 29.0], [165.8237, 35.0], [173.473495, 91.0], [177.639099, 31.0], [179.056305, 391.0], [221.066895, 436.0], [243.502594, 36.0], [263.077515, 87.0], [281.087585, 41.0], [341.1091, 239.0], [347.305389, 33.0], [383.120209, 526.0], [385.12561, 60.0], [425.130798, 179.0], [448.140808, 34.0], [503.162201, 121.0], [541.137085, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 146.0355 Da; putative annotation: N/A; putative formula: C3H7N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RZM_SKWD-24-1-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run622:scan:648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329158", "EXTRACTSCAN": "7619", "SCANS": "7619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0419000000-68aeb1fdb70438dcbfc1"}, "peaks": [[79.9571, 14.0], [82.812103, 10.0], [98.791901, 11.0], [99.292397, 10.0], [118.929703, 12.0], [123.851898, 13.0], [183.011902, 351.0], [184.020004, 51.0], [192.878601, 10.0], [197.028305, 12.0], [216.009506, 161.0], [256.735992, 13.0], [325.184113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-2-Benzopyran-7-butanoic acid, 6,8-dihydroxy-.alpha.,.gamma.-dimethoxy-3-methyl-1-oxo-, methyl ester (delta mass: 374.098 Da; putative annotation: N/A; putative formula: C16H26N2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:2346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329159", "EXTRACTSCAN": "7620", "SCANS": "7620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1179000000-46b7d14d386ee408bc86"}, "peaks": [[52.817799, 13.0], [56.811798, 15.0], [58.533401, 14.0], [59.3004, 15.0], [66.708099, 17.0], [67.866997, 14.0], [72.237602, 16.0], [72.438499, 15.0], [73.4459, 15.0], [97.650002, 19.0], [112.984497, 137.0], [178.579498, 18.0], [180.972305, 36.0], [213.055298, 71.0], [218.269104, 17.0], [227.034698, 67.0], [228.042999, 51.0], [229.049194, 17.0], [248.960693, 37.0], [255.030197, 273.0], [257.045288, 56.0], [273.040894, 38.0], [287.056488, 277.0], [288.064606, 34.0], [289.071289, 87.0], [319.082092, 999.0], [351.108185, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 32.0368 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P39:scan:11709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329160", "EXTRACTSCAN": "7621", "SCANS": "7621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930000000-40b4de7d68dd2d05a587"}, "peaks": [[131.1082, 73.0], [151.072403, 90.0], [174.243805, 73.0], [177.093307, 999.0], [177.095398, 321.0], [178.101196, 394.0], [192.103394, 633.0], [204.075897, 678.0], [217.088806, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00694 PI 38:4 (delta mass: 342.1138 Da; putative annotation: N/A; putative formula: C16H22O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1227.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlNG-1_Neg_high:scan:6187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329161", "EXTRACTSCAN": "7622", "SCANS": "7622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0183110090-b6056c17522869a1ee55"}, "peaks": [[152.992004, 60.0], [152.992996, 104.0], [152.994003, 140.0], [152.994995, 116.0], [152.996002, 67.0], [178.288803, 69.0], [178.2901, 76.0], [222.997192, 67.0], [222.998993, 101.0], [223.000793, 90.0], [241.004395, 85.0], [241.006393, 207.0], [241.008408, 342.0], [241.010406, 399.0], [241.012405, 281.0], [241.014404, 150.0], [283.25531, 113.0], [283.257904, 256.0], [283.260406, 411.0], [283.263, 457.0], [283.265503, 313.0], [283.268097, 162.0], [297.035004, 63.0], [297.037689, 58.0], [303.22229, 72.0], [303.225098, 209.0], [303.227997, 354.0], [303.230804, 454.0], [303.233612, 346.0], [303.236511, 199.0], [303.239288, 59.0], [419.246399, 94.0], [419.251007, 152.0], [419.255615, 167.0], [419.260193, 115.0], [419.264801, 61.0], [581.293274, 93.0], [581.300781, 151.0], [581.308289, 161.0], [581.315796, 106.0], [599.313293, 71.0], [599.321228, 72.0], [885.490723, 58.0], [885.504883, 208.0], [885.518982, 520.0], [885.533203, 856.0], [885.547302, 999.0], [885.561401, 713.0], [885.575623, 390.0], [885.589722, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 61.9985 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0046_MX746106_negBA_56-056:scan:662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329162", "EXTRACTSCAN": "7623", "SCANS": "7623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-c7e3d788125a9c66466d"}, "peaks": [[91.0177, 173.0], [104.049599, 39.0], [107.0373, 34.0], [108.043602, 75.0], [117.035202, 11.0], [118.029297, 11.0], [131.037201, 64.0], [132.044403, 169.0], [134.023102, 29.0], [134.058105, 73.0], [150.053802, 152.0], [159.026001, 17.0], [159.037704, 20.0], [159.547897, 14.0], [160.0392, 999.0], [162.017593, 171.0], [176.032806, 13.0], [178.048706, 21.0], [222.040695, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 207.0419 Da; putative annotation: N/A; putative formula: C4H9N5O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "592.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0061_MX746106_negBA_60-060:scan:377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329163", "EXTRACTSCAN": "7624", "SCANS": "7624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0059010000-5f9a106d5d0de3916eca"}, "peaks": [[162.052002, 110.0], [206.041, 552.0], [207.039398, 11.0], [249.042603, 20.0], [255.032593, 16.0], [267.060394, 43.0], [282.0867, 66.0], [297.105713, 46.0], [297.119202, 39.0], [299.126892, 22.0], [326.067596, 89.0], [341.096191, 999.0], [342.095306, 14.0], [342.108612, 33.0], [385.08371, 126.0], [385.112396, 40.0], [409.189301, 10.0], [409.209198, 20.0], [591.365173, 24.0], [592.176025, 18.0], [592.31543, 12.0], [592.337219, 46.0], [592.367188, 37.0], [592.396301, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 230.0193 Da; putative annotation: N/A; putative formula: C5H11O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329164", "EXTRACTSCAN": "7625", "SCANS": "7625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-3900000000-37c7f8b2231c236447cf"}, "peaks": [[57.033001, 20.0], [59.012501, 40.0], [61.4902, 13.0], [71.012497, 47.0], [72.991699, 38.0], [73.031799, 11.0], [75.007301, 327.0], [76.010696, 13.0], [85.028099, 129.0], [86.119499, 12.0], [87.007301, 104.0], [89.023003, 22.0], [90.060898, 10.0], [96.958801, 24.0], [99.007103, 38.0], [113.023201, 12.0], [125.887604, 12.0], [127.039001, 19.0], [129.018005, 183.0], [135.0289, 19.0], [149.438293, 11.0], [165.039001, 15.0], [177.039505, 29.0], [191.037201, 18.0], [191.055298, 675.0], [191.073105, 24.0], [192.058807, 114.0], [193.059906, 39.0], [194.062897, 14.0], [195.050201, 999.0], [196.052994, 77.0], [272.676208, 11.0], [278.202911, 16.0], [341.109589, 18.0], [347.955811, 12.0], [357.100189, 19.0], [367.469696, 13.0], [424.077698, 20.0], [425.070007, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 473.8752 Da; putative annotation: N/A; putative formula: C12H6N6O3S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "648.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:5768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329165", "EXTRACTSCAN": "7626", "SCANS": "7626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4924000000-aad943f8c0a721815519"}, "peaks": [[57.033001, 27.0], [59.012299, 128.0], [71.012398, 38.0], [72.991501, 11.0], [75.007301, 79.0], [85.027901, 302.0], [85.033699, 17.0], [87.007004, 23.0], [89.022598, 18.0], [95.012199, 128.0], [99.007103, 92.0], [103.001999, 62.0], [110.939301, 190.0], [112.936401, 88.0], [113.022697, 999.0], [114.0261, 13.0], [115.0019, 16.0], [117.017502, 37.0], [129.017502, 32.0], [157.012604, 25.0], [175.022995, 410.0], [286.970886, 366.0], [287.974304, 12.0], [288.968506, 183.0], [322.947815, 505.0], [323.953003, 11.0], [324.944885, 502.0], [325.946686, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 495.8572 Da; putative annotation: N/A; putative formula: C13H12N4O-1S9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.882000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329166", "EXTRACTSCAN": "7627", "SCANS": "7627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4923001000-f7b034b3a3e8d4e55219"}, "peaks": [[57.033001, 26.0], [59.012402, 129.0], [71.012497, 37.0], [72.991501, 11.0], [73.027901, 13.0], [75.007202, 65.0], [85.027901, 287.0], [87.007301, 27.0], [89.022797, 18.0], [95.012199, 128.0], [99.007103, 106.0], [103.001999, 57.0], [110.9394, 173.0], [112.936302, 86.0], [113.022697, 999.0], [114.026299, 14.0], [115.002098, 17.0], [117.017601, 47.0], [129.017593, 38.0], [157.012405, 26.0], [175.023102, 344.0], [286.9711, 286.0], [288.968414, 147.0], [322.94809, 293.0], [324.944885, 305.0], [382.90329, 15.0], [670.882324, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 481.8664 Da; putative annotation: N/A; putative formula: C9HN4O14P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.891000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:5742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329167", "EXTRACTSCAN": "7628", "SCANS": "7628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4924000000-c3d80c9b3b9c58012912"}, "peaks": [[57.033199, 20.0], [59.012402, 127.0], [66.905296, 16.0], [69.262703, 15.0], [71.012398, 51.0], [75.007301, 82.0], [85.028, 283.0], [85.039902, 14.0], [86.031097, 20.0], [87.007401, 21.0], [95.0121, 129.0], [99.006897, 110.0], [103.0019, 65.0], [112.936302, 106.0], [113.022697, 999.0], [114.025902, 81.0], [114.933403, 170.0], [115.001999, 19.0], [115.027603, 36.0], [117.017601, 32.0], [129.0177, 30.0], [157.012405, 35.0], [175.022903, 353.0], [176.026993, 21.0], [177.028198, 43.0], [214.981003, 15.0], [288.968414, 164.0], [290.965515, 315.0], [292.970001, 23.0], [324.945312, 30.0], [326.942291, 449.0], [327.945892, 40.0], [328.939697, 464.0], [329.94281, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 314.0273 Da; putative annotation: N/A; putative formula: C7H15N4O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:10151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329168", "EXTRACTSCAN": "7629", "SCANS": "7629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f92-2933100000-a63641f6c0b8c41be926"}, "peaks": [[50.678699, 40.0], [55.8592, 41.0], [59.013199, 93.0], [61.967098, 51.0], [66.604698, 45.0], [69.919899, 47.0], [74.670097, 45.0], [89.024002, 77.0], [91.913902, 56.0], [94.405403, 49.0], [98.135002, 44.0], [98.700699, 53.0], [112.985603, 125.0], [118.988297, 58.0], [123.008904, 86.0], [125.024101, 85.0], [132.254501, 54.0], [135.045303, 140.0], [137.682205, 57.0], [141.019501, 50.0], [149.060699, 999.0], [150.064194, 74.0], [151.003799, 132.0], [163.076599, 125.0], [169.014297, 204.0], [184.478302, 60.0], [203.071396, 681.0], [204.074799, 81.0], [239.356003, 60.0], [296.056091, 158.0], [313.144196, 362.0], [314.147614, 109.0], [325.108093, 383.0], [326.110687, 73.0], [347.302399, 60.0], [460.93161, 53.0], [475.160889, 314.0], [476.164307, 66.0], [477.117004, 62.0], [502.8125, 55.0], [610.676575, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 208.1668 Da; putative annotation: N/A; putative formula: C14H24O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_12:scan:4366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329169", "EXTRACTSCAN": "7630", "SCANS": "7630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9807000000-df59cc573b49b34786a6"}, "peaks": [[59.012699, 198.0], [69.033501, 11.0], [71.012703, 164.0], [72.992104, 15.0], [73.039597, 50.0], [74.023598, 46.0], [80.952103, 10.0], [80.963997, 557.0], [83.012802, 13.0], [85.028198, 23.0], [87.0075, 28.0], [89.023201, 500.0], [90.026703, 13.0], [95.012802, 11.0], [96.761803, 10.0], [97.028297, 42.0], [99.007797, 15.0], [101.023201, 209.0], [112.984497, 27.0], [113.023201, 160.0], [116.070503, 60.0], [119.033798, 297.0], [125.0233, 135.0], [127.039001, 13.0], [129.102402, 31.0], [130.086594, 11.0], [131.033905, 34.0], [141.018295, 12.0], [143.033798, 97.0], [149.044495, 21.0], [152.070801, 10.0], [161.044403, 74.0], [167.033798, 45.0], [169.097, 13.0], [173.092499, 14.0], [179.054993, 362.0], [180.058701, 16.0], [186.123703, 36.0], [194.117798, 13.0], [226.119095, 11.0], [242.186707, 57.0], [299.208008, 32.0], [305.086914, 104.0], [343.19809, 231.0], [344.200897, 16.0], [357.214996, 15.0], [386.937714, 12.0], [387.059296, 999.0], [387.221405, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 750.2725 Da; putative annotation: N/A; putative formula: C41H42N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "913.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E10_RE10_01_8496:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329170", "EXTRACTSCAN": "7631", "SCANS": "7631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r2-0892000000-97a33b100685c5b1eeb5"}, "peaks": [[85.030403, 38.0], [86.704498, 14.0], [87.008598, 26.0], [87.042198, 23.0], [89.024803, 21.0], [101.024902, 84.0], [103.040398, 31.0], [113.024696, 22.0], [115.038803, 48.0], [119.0355, 102.0], [127.037598, 11.0], [131.033707, 126.0], [143.035706, 103.0], [145.049103, 55.0], [161.044495, 34.0], [163.061295, 844.0], [164.060806, 13.0], [168.051193, 11.0], [172.041901, 15.0], [205.071594, 461.0], [247.082306, 999.0], [248.078995, 37.0], [265.098206, 31.0], [289.030487, 13.0], [307.103088, 237.0], [325.115295, 198.0], [326.121399, 30.0], [456.153595, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Geniposidic acid (delta mass: 374.1461 Da; putative annotation: N/A; putative formula: C16H22N8O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_RG5_01_8391:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329171", "EXTRACTSCAN": "7632", "SCANS": "7632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-0944000000-ec66e802fe59922f9823"}, "peaks": [[89.024803, 21.0], [93.033501, 12.0], [101.0243, 29.0], [113.025398, 38.0], [119.036598, 38.0], [121.064598, 20.0], [123.044899, 537.0], [131.055206, 11.0], [147.045197, 15.0], [149.059799, 857.0], [150.065308, 15.0], [161.044693, 14.0], [167.070602, 383.0], [179.055099, 33.0], [193.050598, 89.0], [211.060394, 899.0], [212.063995, 31.0], [248.827698, 10.0], [373.114288, 999.0], [374.114197, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Propylglutaric acid (delta mass: 68.026 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085779:RT_Jake_PPL_Blank_1neg:scan:1195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329172", "EXTRACTSCAN": "7633", "SCANS": "7633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-2b8478236f2965569acf"}, "peaks": [[87.007202, 13.0], [97.064499, 11.0], [111.043602, 34.0], [129.090698, 261.0], [137.023102, 15.0], [139.075104, 21.0], [153.090897, 13.0], [153.127304, 26.0], [155.033905, 20.0], [155.070099, 32.0], [167.106705, 51.0], [173.080902, 999.0], [179.106705, 28.0], [195.063202, 20.0], [197.117599, 84.0], [211.097107, 25.0], [223.097198, 13.0], [241.073303, 15.0], [241.107697, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 113.9953 Da; putative annotation: N/A; putative formula: C4H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:Blank7:scan:2078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329173", "EXTRACTSCAN": "7634", "SCANS": "7634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1960000000-2ad70f1cf06dc49fbafb"}, "peaks": [[57.2831, 100.0], [66.133301, 116.0], [72.8004, 106.0], [74.086899, 123.0], [93.033401, 271.0], [105.033699, 157.0], [107.049599, 112.0], [109.028198, 170.0], [123.044403, 223.0], [135.007904, 251.0], [135.712708, 104.0], [137.023697, 999.0], [149.023804, 307.0], [151.0392, 312.0], [177.018906, 226.0], [179.033997, 144.0], [182.987198, 114.0], [190.368607, 109.0], [205.014099, 338.0], [210.982697, 250.0], [221.526703, 223.0], [230.987701, 119.0], [250.994507, 443.0], [251.020203, 882.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 208.0376 Da; putative annotation: N/A; putative formula: C3H8N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:4796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329174", "EXTRACTSCAN": "7635", "SCANS": "7635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-051839b9322436380c08"}, "peaks": [[87.009399, 93.0], [93.0354, 467.0], [135.045593, 571.0], [137.024506, 999.0], [163.0392, 56.0], [179.033096, 559.0], [207.0289, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 328.2256 Da; putative annotation: N/A; putative formula: C19H36S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:27_0_M_Control_OBA_C3_Neg:scan:2375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329175", "EXTRACTSCAN": "7636", "SCANS": "7636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0719000000-951f608d4ead4f0f5d5b"}, "peaks": [[126.090897, 18.0], [130.085907, 48.0], [147.080093, 16.0], [149.095795, 643.0], [155.1064, 22.0], [171.101501, 68.0], [177.090805, 24.0], [185.117096, 25.0], [197.117599, 19.0], [209.117493, 89.0], [227.128296, 12.0], [262.181091, 72.0], [306.171112, 999.0], [327.217804, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 63.9623 Da; putative annotation: N/A; putative formula: O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329176", "EXTRACTSCAN": "7637", "SCANS": "7637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu9-7910000000-b83a322534cf73732f1c"}, "peaks": [[57.033001, 32.0], [57.3941, 11.0], [58.993401, 13.0], [69.033302, 56.0], [79.955704, 62.0], [80.963997, 906.0], [85.028503, 812.0], [90.453499, 14.0], [94.028503, 15.0], [95.012398, 128.0], [111.007202, 25.0], [113.023201, 695.0], [115.039398, 63.0], [115.427696, 13.0], [118.721603, 15.0], [119.022797, 14.0], [129.0177, 153.0], [134.974503, 86.0], [135.065201, 16.0], [156.999802, 25.0], [157.013, 999.0], [159.028503, 107.0], [166.998398, 18.0], [176.985596, 66.0], [194.011795, 129.0], [195.014999, 28.0], [195.139008, 26.0], [204.146698, 14.0], [204.166107, 16.0], [223.029297, 84.0], [238.002899, 18.0], [238.889893, 57.0], [238.987793, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 454.3108 Da; putative annotation: N/A; putative formula: C28H43N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:4783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329177", "EXTRACTSCAN": "7638", "SCANS": "7638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3500900000-2b716e5a308e654adcea"}, "peaks": [[50.366001, 12.0], [50.368401, 39.0], [57.033001, 12.0], [59.012402, 46.0], [71.012497, 51.0], [72.991699, 11.0], [75.007301, 28.0], [85.028397, 101.0], [92.658401, 33.0], [92.664299, 11.0], [95.012398, 40.0], [99.007797, 47.0], [103.002197, 38.0], [113.023102, 392.0], [117.0177, 14.0], [129.017593, 14.0], [175.023605, 112.0], [211.134796, 13.0], [329.235291, 13.0], [453.299713, 999.0], [453.372192, 14.0], [569.413818, 41.0], [629.434509, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VIII (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B1_blank_blank:scan:1427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329178", "EXTRACTSCAN": "7639", "SCANS": "7639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-7390250000-d6fc44424443d98da69b"}, "peaks": [[59.013302, 189.0], [71.013199, 208.0], [73.029099, 102.0], [83.013496, 21.0], [85.028801, 91.0], [87.598602, 17.0], [89.0242, 103.0], [91.955704, 15.0], [92.551598, 16.0], [95.013397, 22.0], [99.008301, 63.0], [100.032898, 17.0], [101.0243, 193.0], [112.985802, 28.0], [113.024597, 85.0], [131.035095, 19.0], [150.033493, 21.0], [164.982498, 16.0], [179.414993, 19.0], [181.051407, 18.0], [278.914703, 17.0], [299.1651, 999.0], [461.217987, 264.0], [593.266296, 671.0], [602.052979, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 237.0642 Da; putative annotation: N/A; putative formula: C6H8N9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329179", "EXTRACTSCAN": "7640", "SCANS": "7640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0900000000-2df4c1905708622cb5f6"}, "peaks": [[54.946301, 15.0], [56.612301, 16.0], [65.810997, 17.0], [72.794998, 15.0], [78.6353, 15.0], [80.206703, 14.0], [84.008797, 110.0], [91.253403, 15.0], [122.036499, 25.0], [123.044899, 150.0], [126.666702, 16.0], [151.039703, 999.0], [151.046295, 22.0], [159.436493, 16.0], [168.260696, 18.0], [169.0504, 692.0], [173.462204, 70.0], [198.772003, 19.0], [204.028702, 17.0], [266.825409, 16.0], [274.692902, 17.0], [321.097107, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:4 (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "834.527000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlNG-3_Neg_high:scan:7814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329180", "EXTRACTSCAN": "7641", "SCANS": "7641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0049000200-d127a3cf70c07663d80c"}, "peaks": [[116.9272, 45.0], [116.927803, 44.0], [152.993896, 48.0], [152.994904, 47.0], [178.286102, 47.0], [178.287399, 66.0], [178.288696, 57.0], [259.239685, 53.0], [259.242004, 64.0], [259.244202, 47.0], [281.244293, 41.0], [281.246796, 48.0], [283.255096, 67.0], [283.25769, 207.0], [283.260193, 356.0], [283.262787, 461.0], [283.265411, 356.0], [283.267914, 207.0], [283.270508, 66.0], [303.210785, 42.0], [303.222107, 115.0], [303.224915, 379.0], [303.227814, 702.0], [303.230591, 999.0], [303.233398, 876.0], [303.236298, 536.0], [303.239105, 222.0], [303.241913, 59.0], [327.231293, 40.0], [331.25589, 49.0], [331.259094, 86.0], [331.26239, 108.0], [331.265594, 78.0], [331.268799, 42.0], [419.250702, 42.0], [419.255402, 48.0], [480.297607, 44.0], [480.303192, 78.0], [480.308899, 97.0], [480.314514, 71.0], [546.276306, 40.0], [766.512695, 111.0], [766.524109, 200.0], [766.535522, 272.0], [766.546875, 222.0], [766.558289, 132.0], [766.569702, 49.0], [834.507629, 53.0], [834.52063, 78.0], [834.533508, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 352.0954 Da; putative annotation: N/A; putative formula: C13H16N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329181", "EXTRACTSCAN": "7642", "SCANS": "7642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7915000000-0b84100e72991f17eb9c"}, "peaks": [[59.012402, 442.0], [69.032898, 22.0], [71.012398, 374.0], [73.028099, 46.0], [83.012497, 26.0], [84.020302, 68.0], [85.028, 62.0], [87.007301, 53.0], [89.023003, 549.0], [95.012199, 22.0], [95.048897, 25.0], [97.028, 37.0], [99.007103, 19.0], [101.023003, 449.0], [108.020203, 44.0], [109.028, 17.0], [113.023102, 246.0], [119.033699, 238.0], [121.028198, 50.0], [125.023102, 207.0], [131.033798, 93.0], [136.015396, 38.0], [137.023102, 34.0], [143.033707, 81.0], [149.044403, 18.0], [159.028702, 19.0], [161.044403, 169.0], [161.059402, 41.0], [163.075699, 20.0], [165.0186, 26.0], [167.034302, 18.0], [179.055298, 232.0], [189.054596, 47.0], [191.034302, 21.0], [191.070404, 47.0], [204.041702, 25.0], [219.065903, 149.0], [221.066193, 210.0], [245.066498, 22.0], [263.076904, 25.0], [283.098206, 17.0], [305.088806, 18.0], [311.092804, 50.0], [313.145508, 18.0], [323.098297, 126.0], [339.086487, 39.0], [340.094513, 59.0], [341.102203, 18.0], [369.098206, 999.0], [485.151794, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 256.0738 Da; putative annotation: N/A; putative formula: C15H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:1417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329182", "EXTRACTSCAN": "7643", "SCANS": "7643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-1932000000-e42280652fbe4b824e8c"}, "peaks": [[56.775398, 63.0], [67.990402, 75.0], [68.2845, 72.0], [69.170898, 68.0], [69.347298, 73.0], [77.806198, 63.0], [82.042999, 73.0], [151.0392, 618.0], [154.027405, 91.0], [161.023895, 247.0], [169.049805, 999.0], [172.6828, 73.0], [174.031601, 228.0], [217.050995, 525.0], [222.201797, 163.0], [222.225296, 160.0], [287.5112, 77.0], [303.158508, 92.0], [323.092285, 419.0], [407.115387, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 130.0261 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097000_n:scan:196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329183", "EXTRACTSCAN": "7644", "SCANS": "7644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-4810be942b41835f957c"}, "peaks": [[52.699001, 15.0], [59.012299, 48.0], [66.891098, 14.0], [71.853302, 18.0], [72.9916, 21.0], [78.957603, 25.0], [81.033203, 91.0], [87.007599, 21.0], [95.048897, 53.0], [96.9589, 167.0], [96.968498, 22.0], [97.027603, 25.0], [97.769096, 17.0], [99.007401, 32.0], [99.043602, 69.0], [106.052498, 19.0], [109.028503, 20.0], [121.028099, 18.0], [121.064003, 21.0], [123.044098, 97.0], [125.0233, 57.0], [127.002296, 21.0], [137.023499, 37.0], [139.039001, 40.0], [141.0177, 21.0], [149.059296, 19.0], [151.016602, 22.0], [152.915298, 19.0], [157.014099, 20.0], [163.039093, 18.0], [167.033997, 999.0], [191.033707, 35.0], [193.050201, 35.0], [194.926804, 16.0], [211.060898, 19.0], [227.056702, 18.0], [231.088196, 19.0], [255.051498, 23.0], [281.030792, 30.0], [293.898804, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 370.2386 Da; putative annotation: N/A; putative formula: C19H35N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_E11:scan:1183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329184", "EXTRACTSCAN": "7645", "SCANS": "7645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-1971000000-53e6f8853c632dba05d4"}, "peaks": [[57.975498, 40.0], [83.0504, 26.0], [90.035004, 77.0], [114.055801, 17.0], [150.001999, 183.0], [163.113098, 43.0], [174.997406, 999.0], [207.102707, 20.0], [235.000793, 680.0], [245.191299, 33.0], [278.990601, 279.0], [369.229187, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 436.3124 Da; putative annotation: N/A; putative formula: C25H44N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC32:scan:2686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329185", "EXTRACTSCAN": "7646", "SCANS": "7646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900015000-02b6a3ef4c5cf883070d"}, "peaks": [[59.012199, 103.0], [60.2425, 40.0], [62.381802, 40.0], [67.928596, 39.0], [70.872902, 37.0], [71.012199, 110.0], [75.007004, 74.0], [85.028, 415.0], [87.007202, 65.0], [91.905296, 174.0], [95.012199, 110.0], [99.007401, 182.0], [113.023102, 942.0], [121.696701, 47.0], [126.896004, 42.0], [129.018997, 54.0], [160.541107, 52.0], [169.005402, 758.0], [175.024094, 232.0], [282.0401, 101.0], [346.651886, 53.0], [435.306, 53.0], [507.011505, 55.0], [566.312927, 78.0], [573.451904, 96.0], [589.951477, 53.0], [611.340515, 999.0], [611.427429, 196.0], [611.503174, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 663.6143 Da; putative annotation: N/A; putative formula: C46H81NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "842.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K7_neg2_BR1:scan:12195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329186", "EXTRACTSCAN": "7647", "SCANS": "7647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-6900500050-48326bd5e6d0bef7657d"}, "peaks": [[59.012299, 198.0], [59.015301, 10.0], [71.012299, 229.0], [71.175201, 18.0], [85.028, 13.0], [87.007301, 37.0], [89.022903, 638.0], [93.626801, 13.0], [93.633301, 53.0], [101.022903, 353.0], [113.023102, 227.0], [119.033699, 477.0], [125.023003, 12.0], [131.033798, 51.0], [143.033798, 117.0], [149.044601, 54.0], [161.044495, 95.0], [179.055206, 281.0], [337.348114, 13.0], [383.35321, 110.0], [438.395203, 921.0], [475.319214, 10.0], [588.448914, 13.0], [662.608826, 50.0], [680.619324, 115.0], [755.560303, 28.0], [842.672974, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00694 PI 38:4 (delta mass: 58.2941 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.844000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6082:D7_B_02:scan:2350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329187", "EXTRACTSCAN": "7648", "SCANS": "7648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0021010090-cfca2327b2151d50e5f8"}, "peaks": [[152.995697, 35.0], [181.965897, 22.0], [183.962906, 18.0], [223.001205, 30.0], [241.011795, 147.0], [255.232895, 11.0], [259.0224, 11.0], [281.248413, 55.0], [283.264099, 92.0], [297.037903, 24.0], [303.232788, 135.0], [304.236206, 11.0], [305.248596, 29.0], [331.264099, 11.0], [417.241089, 23.0], [419.256897, 81.0], [439.225189, 17.0], [579.294006, 29.0], [581.309692, 87.0], [599.320984, 18.0], [601.27887, 14.0], [861.548401, 96.0], [883.533508, 35.0], [885.549316, 999.0], [886.552979, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 448.1575 Da; putative annotation: N/A; putative formula: C32H20N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:3962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329188", "EXTRACTSCAN": "7649", "SCANS": "7649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-0900000000-97623bd37f8e0fca1c82"}, "peaks": [[65.039001, 38.0], [67.018402, 19.0], [69.034103, 39.0], [71.013298, 39.0], [81.034203, 105.0], [99.045097, 18.0], [108.021698, 37.0], [109.029503, 662.0], [111.008797, 13.0], [125.024399, 13.0], [127.0401, 671.0], [143.035004, 80.0], [153.019394, 18.0], [171.029907, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 331.0886 Da; putative annotation: N/A; putative formula: C10H17N7O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_41NEG:scan:4791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329189", "EXTRACTSCAN": "7650", "SCANS": "7650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-3900040000-071a18a6fef246eacb57"}, "peaks": [[52.1054, 24.0], [60.4855, 21.0], [61.159, 20.0], [69.760399, 22.0], [71.014, 48.0], [75.009003, 84.0], [85.029999, 405.0], [95.014397, 199.0], [99.009499, 139.0], [100.933701, 35.0], [103.004204, 45.0], [106.521599, 22.0], [107.050797, 60.0], [111.0093, 24.0], [113.0252, 853.0], [115.004204, 38.0], [116.898102, 25.0], [117.019897, 75.0], [125.007301, 87.0], [129.019897, 44.0], [129.038193, 23.0], [130.945099, 26.0], [135.046097, 433.0], [149.879105, 22.0], [162.032898, 28.0], [168.050201, 153.0], [175.026306, 203.0], [183.288605, 24.0], [193.082703, 23.0], [206.083801, 54.0], [209.183304, 30.0], [243.047607, 22.0], [289.789612, 24.0], [299.785492, 25.0], [324.941315, 23.0], [343.599304, 23.0], [488.110809, 24.0], [497.184906, 62.0], [506.116608, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 224.0688 Da; putative annotation: N/A; putative formula: C11H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098451_n:scan:1169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329190", "EXTRACTSCAN": "7651", "SCANS": "7651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2920000000-dec00f2e09e5cd7e59dc"}, "peaks": [[59.012402, 108.0], [65.785698, 50.0], [66.6269, 45.0], [67.097198, 41.0], [68.996498, 55.0], [69.036903, 44.0], [81.033302, 71.0], [83.0485, 50.0], [85.028297, 52.0], [91.902496, 82.0], [112.9841, 109.0], [115.012199, 48.0], [115.038696, 76.0], [121.028198, 96.0], [123.007301, 70.0], [125.023201, 57.0], [125.505302, 57.0], [137.0233, 100.0], [138.031601, 93.0], [153.018707, 58.0], [153.054794, 214.0], [159.1008, 52.0], [165.054596, 62.0], [182.020493, 345.0], [193.049896, 67.0], [195.064606, 93.0], [197.0448, 999.0], [208.037506, 226.0], [223.060394, 353.0], [289.070404, 76.0], [353.15921, 117.0], [353.198395, 75.0], [421.194794, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 3.0084 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-rf:scan:2243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329191", "EXTRACTSCAN": "7652", "SCANS": "7652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0090700000-176614effe1cdee9337a"}, "peaks": [[61.983101, 10.0], [119.942497, 10.0], [152.989594, 26.0], [227.031097, 34.0], [245.044205, 10.0], [255.228195, 999.0], [256.230591, 21.0], [257.237213, 10.0], [258.241211, 16.0], [391.223907, 16.0], [481.769714, 10.0], [483.273193, 841.0], [486.104309, 10.0], [486.274689, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(Hexopyranosyloxy)-3-methoxybenzoic acid (delta mass: 166.0636 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A12_swab_blank_pencil_Peach1:scan:1184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329192", "EXTRACTSCAN": "7653", "SCANS": "7653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0900000000-666cf51f9381aabca79a"}, "peaks": [[59.0131, 17.0], [71.013199, 88.0], [81.034698, 29.0], [83.013397, 16.0], [85.028999, 40.0], [93.033997, 43.0], [95.013496, 33.0], [101.024399, 53.0], [107.013603, 21.0], [108.0215, 627.0], [109.029503, 195.0], [111.0084, 29.0], [113.024597, 49.0], [121.029404, 93.0], [122.037003, 25.0], [123.008499, 54.0], [123.044601, 147.0], [124.0159, 17.0], [125.0243, 55.0], [137.024994, 209.0], [138.031494, 37.0], [139.004196, 16.0], [139.039902, 25.0], [150.031006, 35.0], [151.003998, 82.0], [151.040802, 23.0], [152.0121, 999.0], [153.019897, 228.0], [153.055603, 151.0], [165.056793, 22.0], [166.026596, 37.0], [167.0354, 478.0], [168.006302, 20.0], [168.043503, 164.0], [169.050095, 17.0], [179.034805, 22.0], [181.013702, 41.0], [181.051102, 29.0], [182.022995, 50.0], [183.029297, 129.0], [183.066498, 395.0], [197.046997, 138.0], [296.053314, 33.0], [297.061096, 311.0], [311.078186, 341.0], [326.067108, 15.0], [327.069092, 31.0], [341.087189, 17.0], [495.112793, 107.0], [495.154602, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 310.1204 Da; putative annotation: N/A; putative formula: C19H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B9_Apple_Apple1:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329193", "EXTRACTSCAN": "7654", "SCANS": "7654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9321500000-c3ebdfc12a414448086b"}, "peaks": [[57.033699, 31.0], [59.013302, 611.0], [60.986301, 65.0], [61.987801, 30.0], [69.033897, 33.0], [71.0131, 323.0], [72.992302, 29.0], [73.028999, 81.0], [75.008202, 28.0], [81.034203, 25.0], [83.013298, 21.0], [83.049896, 24.0], [85.029099, 99.0], [87.008102, 29.0], [87.044296, 48.0], [89.0243, 231.0], [97.029503, 207.0], [99.044601, 55.0], [101.024399, 239.0], [107.050201, 17.0], [112.985603, 28.0], [113.024597, 100.0], [113.060799, 20.0], [119.034599, 79.0], [123.008102, 28.0], [123.045601, 19.0], [125.061096, 62.0], [138.032898, 24.0], [145.050095, 18.0], [158.959305, 15.0], [187.0952, 17.0], [197.0466, 15.0], [199.077194, 76.0], [211.076904, 59.0], [211.589798, 15.0], [213.092499, 24.0], [225.092804, 258.0], [237.093399, 15.0], [267.825989, 15.0], [278.984894, 30.0], [298.993408, 23.0], [304.824799, 15.0], [309.114685, 281.0], [311.078094, 18.0], [329.137512, 33.0], [363.883301, 16.0], [451.11911, 51.0], [489.178101, 999.0], [489.25, 39.0], [489.280792, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 552.3649 Da; putative annotation: N/A; putative formula: C28H44N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:54:scan:2432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329194", "EXTRACTSCAN": "7655", "SCANS": "7655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1900000000-bc2959556e03947eaa05"}, "peaks": [[81.035103, 60.0], [82.030296, 253.0], [84.046204, 37.0], [85.0299, 34.0], [92.051498, 56.0], [94.030602, 108.0], [98.025703, 14.0], [107.038803, 12.0], [108.0467, 797.0], [109.031303, 12.0], [110.026199, 20.0], [110.0625, 43.0], [111.046501, 12.0], [112.041702, 241.0], [124.0411, 99.0], [126.056999, 47.0], [136.040497, 999.0], [198.039597, 252.0], [551.357483, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU031052 Ingliforib|5-chloro-N-[(2S,3R)-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_499:scan:7024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329195", "EXTRACTSCAN": "7656", "SCANS": "7656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0809200000-b7b45c063c44338ee23b"}, "peaks": [[55.0965, 18.0], [122.211601, 21.0], [145.878296, 17.0], [149.060394, 29.0], [150.011505, 34.0], [150.064407, 23.0], [193.017593, 921.0], [234.019806, 60.0], [295.065399, 32.0], [323.058014, 22.0], [325.075287, 999.0], [353.070892, 38.0], [456.134186, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 448.1582 Da; putative annotation: N/A; putative formula: C24H26N4OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_54RM_BESC-56-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1051:scan:1223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329196", "EXTRACTSCAN": "7657", "SCANS": "7657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ka2-0911000000-595b39aebacb42386604"}, "peaks": [[123.008904, 162.0], [137.024399, 13.0], [138.032303, 598.0], [147.910797, 18.0], [147.921097, 24.0], [147.929901, 18.0], [147.948898, 10.0], [153.055801, 235.0], [161.024597, 11.0], [166.998703, 71.0], [173.502197, 10.0], [182.022095, 660.0], [182.036407, 14.0], [197.045593, 999.0], [197.056107, 14.0], [202.078796, 367.0], [202.095901, 87.0], [202.100494, 51.0], [202.107193, 27.0], [359.098602, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 354.2775 Da; putative annotation: N/A; putative formula: C22H42O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096909_n:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329197", "EXTRACTSCAN": "7658", "SCANS": "7658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3914100000-7a9428e4b3af179b3f1a"}, "peaks": [[51.062401, 43.0], [53.393799, 41.0], [55.674599, 39.0], [59.012299, 126.0], [59.6026, 40.0], [63.0154, 41.0], [71.012199, 191.0], [75.4916, 51.0], [83.012199, 132.0], [87.007301, 47.0], [89.022797, 199.0], [101.022903, 99.0], [103.163399, 47.0], [113.022903, 202.0], [115.038002, 65.0], [119.033401, 67.0], [123.130501, 45.0], [125.095901, 146.0], [143.033707, 111.0], [157.085602, 75.0], [161.044006, 69.0], [171.137894, 999.0], [179.055405, 102.0], [182.2267, 48.0], [187.097107, 99.0], [209.0802, 62.0], [216.611404, 46.0], [243.125397, 51.0], [244.918396, 52.0], [262.898804, 51.0], [299.260406, 70.0], [317.723907, 55.0], [323.0979, 310.0], [341.108887, 685.0], [341.197998, 58.0], [362.273193, 54.0], [404.500702, 55.0], [463.497101, 54.0], [492.046387, 62.0], [495.246613, 124.0], [613.736023, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 226.1571 Da; putative annotation: N/A; putative formula: C13H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:5940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329198", "EXTRACTSCAN": "7659", "SCANS": "7659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9620000000-2dbed5f966fe9a33b554"}, "peaks": [[57.033199, 171.0], [59.012501, 465.0], [70.292297, 192.0], [71.012299, 237.0], [85.027901, 999.0], [87.007401, 245.0], [95.012497, 349.0], [113.023003, 768.0], [132.954102, 217.0], [163.422897, 193.0], [173.843506, 237.0], [181.158798, 511.0], [225.150208, 536.0], [249.723495, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cryptochlorogenic acid (delta mass: 160.0161 Da; putative annotation: N/A; putative formula: C9H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329199", "EXTRACTSCAN": "7660", "SCANS": "7660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0901000000-c3e6d55aa7ef828af949"}, "peaks": [[71.012604, 12.0], [93.033302, 86.0], [105.033203, 11.0], [111.0439, 22.0], [123.043999, 18.0], [133.028397, 170.0], [134.031799, 14.0], [135.044098, 215.0], [137.023499, 46.0], [150.030899, 14.0], [151.038895, 13.0], [155.034103, 57.0], [161.023193, 40.0], [173.044693, 999.0], [174.048096, 21.0], [174.954803, 13.0], [177.0186, 61.0], [179.034103, 508.0], [191.055405, 253.0], [203.033997, 12.0], [351.072113, 88.0], [352.076813, 18.0], [353.087708, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 344.1624 Da; putative annotation: N/A; putative formula: C20H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_C4:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329200", "EXTRACTSCAN": "7661", "SCANS": "7661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9508010000-a8c180b792292923ce9d"}, "peaks": [[54.8027, 60.0], [57.033699, 116.0], [59.013199, 408.0], [59.015701, 86.0], [62.715302, 66.0], [68.697304, 67.0], [71.013298, 354.0], [79.877899, 71.0], [82.8908, 84.0], [83.898399, 80.0], [85.0289, 93.0], [89.024002, 291.0], [90.415901, 75.0], [101.0243, 153.0], [113.024696, 91.0], [158.605698, 83.0], [165.055695, 174.0], [167.035095, 294.0], [172.0802, 72.0], [181.050903, 108.0], [190.417801, 79.0], [196.074402, 151.0], [284.053589, 82.0], [311.077515, 110.0], [361.166687, 351.0], [373.16861, 87.0], [376.152405, 135.0], [391.175812, 999.0], [441.621887, 84.0], [457.34021, 111.0], [523.215881, 286.0], [523.509888, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vicenin-2 (delta mass: 616.1381 Da; putative annotation: N/A; putative formula: C37H20N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1209.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329201", "EXTRACTSCAN": "7662", "SCANS": "7662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uec-0019230000-32324862c43e67158dd2"}, "peaks": [[86.982803, 14.0], [87.122101, 14.0], [91.796898, 41.0], [91.803001, 30.0], [101.022903, 17.0], [117.033501, 21.0], [135.043396, 29.0], [191.033997, 25.0], [226.1138, 14.0], [233.045303, 16.0], [282.052887, 14.0], [283.061615, 16.0], [295.061798, 25.0], [296.068298, 14.0], [297.076294, 172.0], [307.0625, 17.0], [311.055603, 37.0], [323.056091, 49.0], [325.071503, 160.0], [328.059509, 63.0], [335.05719, 37.0], [337.071503, 30.0], [351.053314, 21.0], [353.021515, 31.0], [353.066101, 999.0], [353.111786, 26.0], [354.069885, 54.0], [355.082001, 20.0], [356.053986, 28.0], [365.066803, 87.0], [367.081604, 21.0], [383.076599, 590.0], [384.081085, 26.0], [393.04541, 23.0], [395.077087, 78.0], [413.087006, 64.0], [425.088287, 37.0], [455.098694, 38.0], [473.107788, 390.0], [474.112, 46.0], [495.078888, 20.0], [503.117493, 140.0], [575.135986, 22.0], [581.071411, 14.0], [588.60022, 14.0], [593.150574, 720.0], [594.151611, 61.0], [738.58783, 17.0], [1173.816162, 19.0], [1185.787476, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 720.2082 Da; putative annotation: N/A; putative formula: C39H28N8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329202", "EXTRACTSCAN": "7663", "SCANS": "7663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-5910000000-2142a5d6990885e25e4a"}, "peaks": [[71.008499, 34.0], [71.012398, 525.0], [73.028, 102.0], [75.1437, 21.0], [75.148003, 17.0], [75.754601, 18.0], [83.012299, 36.0], [85.028, 176.0], [86.384804, 19.0], [87.007401, 63.0], [89.023003, 933.0], [90.026199, 46.0], [95.012398, 46.0], [96.958504, 32.0], [97.028198, 54.0], [99.007301, 56.0], [101.023003, 633.0], [102.026299, 40.0], [102.089897, 23.0], [102.292397, 28.0], [113.023003, 999.0], [114.026199, 65.0], [119.0336, 347.0], [120.036903, 24.0], [121.610901, 22.0], [121.882301, 25.0], [125.023003, 104.0], [131.033707, 103.0], [143.033997, 136.0], [149.044998, 36.0], [161.044495, 509.0], [179.054993, 720.0], [180.058304, 30.0], [197.503403, 21.0], [203.055099, 28.0], [216.853806, 26.0], [221.065903, 362.0], [222.069794, 57.0], [223.070694, 27.0], [263.077606, 69.0], [281.088287, 38.0], [323.095093, 27.0], [335.485107, 21.0], [341.109589, 69.0], [383.118713, 219.0], [384.123505, 30.0], [445.230408, 22.0], [489.728607, 22.0], [503.161285, 75.0], [539.136597, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzophenone-2 (delta mass: 118.0264 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329203", "EXTRACTSCAN": "7664", "SCANS": "7664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdr-0890000000-44aa530ce05710ca0f29"}, "peaks": [[71.012398, 22.0], [89.0383, 18.0], [105.033401, 64.0], [108.020302, 32.0], [109.028099, 954.0], [109.999702, 21.0], [111.007301, 19.0], [121.028, 19.0], [123.007401, 24.0], [133.028305, 151.0], [135.007797, 22.0], [135.044006, 24.0], [136.015106, 91.0], [137.023193, 48.0], [147.008301, 15.0], [147.044403, 17.0], [148.015701, 20.0], [149.023193, 51.0], [151.002502, 26.0], [151.038895, 30.0], [161.025208, 16.0], [167.033997, 122.0], [173.059998, 34.0], [175.0392, 49.0], [177.018295, 746.0], [179.034195, 42.0], [181.404495, 16.0], [183.044601, 39.0], [191.034103, 18.0], [199.038803, 69.0], [201.054199, 32.0], [207.0289, 83.0], [209.0448, 200.0], [217.049896, 30.0], [227.0345, 89.0], [235.0242, 999.0], [243.030197, 36.0], [245.044998, 336.0], [247.061996, 17.0], [253.034897, 692.0], [253.0616, 29.0], [256.037201, 16.0], [257.045898, 22.0], [271.024292, 213.0], [273.0401, 15.0], [275.056, 30.0], [287.055511, 26.0], [289.035797, 15.0], [303.051392, 36.0], [363.071594, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B11_71:scan:159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329204", "EXTRACTSCAN": "7665", "SCANS": "7665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vi-3940000000-6f5b4decdfbd2fe89db9"}, "peaks": [[55.017899, 39.0], [57.0336, 100.0], [69.033699, 54.0], [71.0131, 11.0], [71.0494, 11.0], [72.992401, 15.0], [81.033897, 32.0], [83.0131, 28.0], [83.0495, 19.0], [85.0289, 167.0], [95.013397, 89.0], [96.969299, 13.0], [99.008301, 16.0], [99.0448, 50.0], [111.044899, 13.0], [113.0243, 799.0], [125.0242, 99.0], [137.024597, 26.0], [139.003494, 197.0], [155.034607, 19.0], [157.014008, 650.0], [173.045898, 11.0], [199.024796, 60.0], [217.035202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 149.0507 Da; putative annotation: N/A; putative formula: C7H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082613:GIMap_P2_SI_Aq-Org_Mixed_B7:scan:146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329205", "EXTRACTSCAN": "7666", "SCANS": "7666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3910000000-f08abfcb53ef5dcbd061"}, "peaks": [[59.013599, 224.0], [71.013702, 179.0], [72.009102, 29.0], [73.029503, 13.0], [74.024696, 32.0], [79.957397, 32.0], [80.965202, 67.0], [85.029297, 48.0], [88.040298, 17.0], [89.0242, 158.0], [99.056099, 12.0], [100.040298, 42.0], [101.0242, 80.0], [112.937202, 34.0], [113.024002, 58.0], [113.0355, 19.0], [114.056, 13.0], [119.035301, 58.0], [124.007401, 150.0], [127.051201, 17.0], [128.035904, 13.0], [130.087402, 125.0], [131.035095, 34.0], [132.030396, 39.0], [140.021301, 12.0], [145.062302, 17.0], [146.970596, 12.0], [148.043793, 999.0], [166.051804, 16.0], [168.015701, 84.0], [169.0168, 44.0], [172.010696, 15.0], [179.056595, 15.0], [179.9561, 19.0], [186.026199, 67.0], [196.0103, 41.0], [197.0121, 44.0], [202.048599, 13.0], [214.020996, 81.0], [214.038406, 16.0], [216.0728, 43.0], [244.067993, 28.0], [248.070908, 18.0], [251.063095, 12.0], [259.912689, 33.0], [260.045288, 45.0], [260.125488, 19.0], [282.099396, 37.0], [328.030487, 78.0], [328.1026, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-7-methylquinoline-3-carbaldehyde (delta mass: 17.0166 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0109_1:scan:1452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329206", "EXTRACTSCAN": "7667", "SCANS": "7667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-aa5472c3494ee185e350"}, "peaks": [[51.0159, 24.0], [72.991898, 172.0], [75.007599, 26.0], [116.0494, 278.0], [128.0495, 55.0], [130.065094, 63.0], [132.044495, 31.0], [142.065201, 199.0], [144.044601, 41.0], [157.066895, 172.0], [158.060303, 999.0], [186.055405, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3-hydroxybenzoate (delta mass: 292.1884 Da; putative annotation: N/A; putative formula: C14H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329207", "EXTRACTSCAN": "7668", "SCANS": "7668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-2cbc9ea1556ab8310c63"}, "peaks": [[92.026199, 39.0], [93.034103, 177.0], [95.013298, 20.0], [108.0214, 30.0], [136.016403, 54.0], [137.0242, 120.0], [165.055496, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 190.0105 Da; putative annotation: N/A; putative formula: C10H8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_159NEG:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329208", "EXTRACTSCAN": "7669", "SCANS": "7669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0296-0900000000-dd376d68e566f7853b56"}, "peaks": [[85.0299, 97.0], [87.0093, 187.0], [96.020599, 13.0], [111.009499, 873.0], [124.015999, 61.0], [129.020096, 45.0], [166.014008, 11.0], [167.022202, 799.0], [173.009995, 29.0], [189.004501, 36.0], [191.021103, 999.0], [213.003006, 30.0], [222.957306, 12.0], [238.952393, 28.0], [301.021393, 24.0], [363.02179, 20.0], [381.032715, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 616.3983 Da; putative annotation: N/A; putative formula: C36H56O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.434000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:2535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329209", "EXTRACTSCAN": "7670", "SCANS": "7670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9707000050-7bc3b853d09965135f61"}, "peaks": [[59.012901, 106.0], [62.245899, 42.0], [62.380798, 45.0], [67.0951, 47.0], [71.012901, 246.0], [72.553299, 44.0], [72.992104, 219.0], [75.007896, 173.0], [80.102898, 57.0], [83.477898, 44.0], [85.028702, 186.0], [89.023499, 113.0], [89.435097, 46.0], [89.9366, 50.0], [94.712601, 44.0], [97.931396, 45.0], [98.160301, 50.0], [99.007896, 113.0], [101.023697, 73.0], [101.545403, 53.0], [103.002899, 74.0], [113.023697, 505.0], [114.631302, 46.0], [117.710602, 49.0], [131.034302, 60.0], [131.866302, 50.0], [138.419998, 46.0], [155.963104, 45.0], [175.024094, 125.0], [193.035004, 339.0], [208.267593, 46.0], [214.3759, 46.0], [303.354187, 286.0], [303.376312, 323.0], [351.056396, 702.0], [568.426819, 50.0], [718.612915, 58.0], [809.433777, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 328.1684 Da; putative annotation: N/A; putative formula: C21H28O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096993_n:scan:1191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329210", "EXTRACTSCAN": "7671", "SCANS": "7671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9506020000-24333a69dab2c00ff2a6"}, "peaks": [[55.0172, 14.0], [57.032799, 17.0], [59.012402, 596.0], [59.015301, 23.0], [59.016701, 18.0], [71.012398, 380.0], [72.991302, 17.0], [73.028099, 54.0], [75.007004, 10.0], [83.012398, 43.0], [85.028099, 87.0], [87.006897, 23.0], [89.023003, 392.0], [95.012497, 37.0], [99.007004, 22.0], [101.023102, 392.0], [109.027702, 19.0], [111.007401, 11.0], [113.023102, 187.0], [119.025803, 11.0], [119.033699, 164.0], [119.047501, 13.0], [122.036102, 34.0], [131.033905, 12.0], [135.044006, 54.0], [137.059692, 31.0], [143.033203, 16.0], [149.058899, 20.0], [161.044601, 11.0], [163.075394, 29.0], [165.055099, 45.0], [197.044693, 10.0], [313.145905, 14.0], [327.160706, 148.0], [331.156311, 13.0], [345.171112, 999.0], [507.223999, 541.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 144.0419 Da; putative annotation: 3-HYDROXY-3-METHYLGLUTARIC ACID; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:4587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329211", "EXTRACTSCAN": "7672", "SCANS": "7672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0560-6902000000-993469aba2f5693d174f"}, "peaks": [[51.869099, 25.0], [57.031399, 48.0], [57.033901, 515.0], [58.005199, 29.0], [59.013199, 468.0], [65.613503, 27.0], [71.013298, 241.0], [73.028999, 64.0], [85.028999, 38.0], [89.024101, 119.0], [93.606796, 30.0], [99.044998, 445.0], [101.024399, 478.0], [111.735802, 31.0], [113.023804, 45.0], [119.050201, 173.0], [125.024399, 78.0], [125.776398, 29.0], [161.0457, 142.0], [163.0401, 90.0], [163.061096, 288.0], [169.447998, 28.0], [180.059601, 29.0], [181.071701, 999.0], [183.011902, 300.0], [199.930298, 33.0], [223.082001, 179.0], [279.964813, 31.0], [325.114899, 329.0], [325.183594, 456.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 356.183 Da; putative annotation: (3-(Hexopyranosyloxy)-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:2340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329212", "EXTRACTSCAN": "7673", "SCANS": "7673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9501400000-a910cb7c3ab51385ca2d"}, "peaks": [[54.483601, 12.0], [55.0182, 44.0], [57.033901, 25.0], [58.0051, 26.0], [59.0103, 25.0], [59.013199, 477.0], [60.465199, 12.0], [63.403702, 12.0], [67.748398, 13.0], [69.033997, 13.0], [71.013298, 573.0], [72.992599, 52.0], [73.0289, 146.0], [83.013397, 120.0], [85.029198, 244.0], [87.0084, 54.0], [89.024101, 119.0], [95.013802, 39.0], [99.008698, 62.0], [101.024399, 426.0], [103.039902, 53.0], [113.024498, 152.0], [119.035202, 39.0], [124.716202, 14.0], [125.023903, 30.0], [125.608902, 14.0], [126.058197, 14.0], [131.034607, 18.0], [133.029297, 31.0], [135.0457, 21.0], [137.023697, 19.0], [143.034393, 25.0], [145.050598, 35.0], [151.112503, 30.0], [152.573105, 14.0], [159.029602, 20.0], [161.024094, 29.0], [161.045807, 82.0], [163.061203, 232.0], [179.033905, 21.0], [182.702606, 15.0], [193.814606, 15.0], [205.072006, 53.0], [268.269989, 16.0], [329.102905, 43.0], [331.176605, 165.0], [375.143585, 50.0], [456.66449, 16.0], [477.233887, 999.0], [517.931824, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 138.0313 Da; putative annotation: Ascladiol Z; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RM_BESC-234-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run774:scan:1650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329213", "EXTRACTSCAN": "7674", "SCANS": "7674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08n9-2900030000-217fa7056907e171d83d"}, "peaks": [[51.422501, 14.0], [51.4324, 15.0], [54.186001, 15.0], [62.3055, 17.0], [63.292801, 14.0], [71.013397, 19.0], [79.792999, 15.0], [81.033997, 46.0], [83.049896, 666.0], [93.034401, 84.0], [96.495102, 20.0], [101.0243, 41.0], [105.886497, 16.0], [109.029503, 387.0], [111.045097, 310.0], [113.024498, 36.0], [115.039902, 79.0], [121.029503, 83.0], [122.265701, 20.0], [123.045197, 751.0], [137.024399, 540.0], [155.035004, 581.0], [161.045197, 48.0], [173.045303, 30.0], [217.004501, 20.0], [255.988998, 21.0], [285.098114, 39.0], [288.587708, 19.0], [299.076813, 27.0], [316.565796, 18.0], [317.086395, 40.0], [385.556488, 19.0], [405.118988, 87.0], [406.6716, 19.0], [423.128601, 160.0], [561.161377, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 402.1173 Da; putative annotation: 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylpyran-4-one; putative formula: C17H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097063_n:scan:791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329214", "EXTRACTSCAN": "7675", "SCANS": "7675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9780000000-5064d5c461930d3074ef"}, "peaks": [[50.715099, 48.0], [59.012402, 425.0], [59.189301, 43.0], [62.606602, 45.0], [71.012398, 495.0], [72.309303, 47.0], [72.9916, 172.0], [73.492897, 46.0], [75.094101, 43.0], [85.027802, 71.0], [89.022903, 877.0], [97.028397, 65.0], [101.023102, 209.0], [113.023102, 132.0], [125.0233, 316.0], [131.033798, 152.0], [131.070801, 66.0], [149.044006, 242.0], [153.053802, 58.0], [163.099304, 50.0], [168.384995, 58.0], [178.064194, 67.0], [193.086807, 117.0], [196.073105, 114.0], [197.045105, 319.0], [211.097305, 735.0], [239.055893, 999.0], [262.09079, 51.0], [269.066498, 120.0], [293.088013, 139.0], [299.077301, 310.0], [343.104492, 83.0], [357.505188, 58.0], [401.129395, 64.0], [444.222992, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 440.2689 Da; putative annotation: N/A; putative formula: C27H32N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_23_Top10_posneg:scan:551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329215", "EXTRACTSCAN": "7676", "SCANS": "7676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8900100000-224900ad3f63497a4001"}, "peaks": [[71.013, 116.0], [71.013199, 218.0], [71.013496, 320.0], [71.013802, 294.0], [71.014099, 181.0], [72.992699, 78.0], [72.992996, 90.0], [75.008301, 119.0], [75.008598, 157.0], [75.008904, 124.0], [85.028603, 136.0], [85.028999, 294.0], [85.029297, 464.0], [85.029701, 491.0], [85.030098, 327.0], [85.030403, 164.0], [87.008499, 111.0], [87.008904, 144.0], [87.0093, 110.0], [95.013603, 120.0], [95.014, 148.0], [95.014503, 110.0], [99.007797, 82.0], [99.008301, 156.0], [99.008698, 229.0], [99.009201, 209.0], [99.009697, 129.0], [103.003502, 89.0], [103.003998, 90.0], [113.023003, 276.0], [113.023598, 600.0], [113.0242, 950.0], [113.024696, 999.0], [113.025299, 664.0], [113.025902, 337.0], [113.026497, 98.0], [117.019302, 79.0], [159.031204, 83.0], [159.032104, 134.0], [159.033096, 144.0], [159.033997, 97.0], [175.023697, 113.0], [175.024704, 161.0], [175.025803, 140.0], [175.026901, 86.0], [439.253387, 114.0], [439.257812, 188.0], [439.262207, 215.0], [439.26651, 152.0], [439.270905, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Benzyl-3-butan-2-yl-9-(7-hydroxy-6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (delta mass: 616.3471 Da; putative annotation: N/A; putative formula: C32H48N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1185.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C12_RC12_01_3170:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329216", "EXTRACTSCAN": "7677", "SCANS": "7677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0021090000-a9fdb505e7791cfdf724"}, "peaks": [[91.056602, 15.0], [127.087997, 20.0], [128.070099, 12.0], [146.058594, 14.0], [153.096603, 17.0], [155.073898, 13.0], [184.103806, 16.0], [188.146393, 11.0], [198.117203, 11.0], [205.1306, 15.0], [213.519897, 11.0], [223.146301, 43.0], [226.195297, 12.0], [236.626007, 10.0], [237.158905, 12.0], [240.533203, 12.0], [241.120605, 158.0], [242.124802, 31.0], [253.1259, 11.0], [262.164001, 13.0], [276.16629, 14.0], [282.18219, 16.0], [287.136414, 11.0], [308.202698, 37.0], [309.180695, 20.0], [326.207489, 113.0], [327.165588, 11.0], [327.211212, 11.0], [386.999298, 11.0], [428.264709, 16.0], [466.309601, 11.0], [569.336121, 999.0], [570.33313, 192.0], [571.326477, 25.0], [614.340088, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-oxoheptan-3-yl 6-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)-.beta.-D-glucopyranoside (delta mass: 622.2292 Da; putative annotation: N/A; putative formula: C40H34N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1243.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_GG11_01_3062:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329217", "EXTRACTSCAN": "7678", "SCANS": "7678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-0493001000-3ccdc4cf5adf6b266cf5"}, "peaks": [[119.0494, 60.0], [133.062897, 12.0], [145.028595, 205.0], [161.059204, 160.0], [163.0392, 418.0], [164.044693, 18.0], [177.054306, 101.0], [187.036102, 28.0], [189.090393, 95.0], [205.049194, 512.0], [206.049606, 11.0], [235.060104, 324.0], [236.064301, 29.0], [265.071411, 999.0], [266.072693, 125.0], [295.132507, 110.0], [296.138489, 20.0], [307.079895, 15.0], [325.092499, 719.0], [326.094696, 63.0], [621.233704, 209.0], [622.235779, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 144.042 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run59:scan:5223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329218", "EXTRACTSCAN": "7679", "SCANS": "7679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6505900000-8f0b97ddfdeeee82705d"}, "peaks": [[51.125, 22.0], [57.033798, 69.0], [58.062099, 22.0], [59.013, 102.0], [62.689499, 26.0], [63.585499, 23.0], [64.392899, 22.0], [66.878098, 24.0], [71.013199, 94.0], [79.896301, 27.0], [87.008003, 31.0], [87.503799, 25.0], [89.0242, 212.0], [90.250099, 33.0], [99.044998, 37.0], [101.024803, 140.0], [101.030098, 25.0], [112.952797, 28.0], [113.0242, 66.0], [113.185997, 25.0], [119.034897, 76.0], [128.820602, 30.0], [136.332199, 25.0], [137.931, 30.0], [143.034805, 40.0], [153.865295, 25.0], [161.043304, 27.0], [179.055603, 116.0], [194.648407, 27.0], [299.742615, 29.0], [341.108795, 455.0], [383.118103, 87.0], [384.863312, 29.0], [429.475494, 28.0], [485.149811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 254.1517 Da; putative annotation: N/A; putative formula: C14H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SIR24c:scan:7161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329219", "EXTRACTSCAN": "7680", "SCANS": "7680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-8900000000-350108f9ed9a517f33ab"}, "peaks": [[52.061699, 71.0], [58.675999, 80.0], [59.012199, 999.0], [71.0121, 443.0], [77.915398, 76.0], [78.957199, 157.0], [85.027802, 212.0], [87.0075, 137.0], [89.0224, 419.0], [92.191597, 136.0], [92.716301, 79.0], [101.022598, 346.0], [108.396599, 85.0], [111.007401, 589.0], [113.022903, 128.0], [119.033401, 181.0], [126.172897, 80.0], [128.816101, 103.0], [129.2836, 87.0], [146.715195, 91.0], [152.994202, 721.0], [155.508408, 92.0], [161.043793, 230.0], [179.054199, 96.0], [254.161301, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 106.0424 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_01-03:scan:1351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329220", "EXTRACTSCAN": "7681", "SCANS": "7681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1390000000-e303fa32b88668baf5a0"}, "peaks": [[59.013199, 14.0], [62.458302, 10.0], [70.534798, 10.0], [72.1381, 10.0], [72.992699, 33.0], [85.677803, 11.0], [87.561096, 11.0], [95.702103, 11.0], [96.959999, 22.0], [97.065804, 13.0], [99.045097, 28.0], [100.410103, 13.0], [111.200401, 10.0], [116.050797, 54.0], [134.839493, 13.0], [142.065994, 23.0], [146.961502, 22.0], [158.061096, 147.0], [159.064301, 18.0], [174.955994, 70.0], [175.538498, 11.0], [182.064606, 15.0], [186.056, 78.0], [189.129593, 13.0], [197.002701, 13.0], [204.058807, 12.0], [204.066696, 999.0], [205.070099, 103.0], [219.175797, 18.0], [223.087997, 20.0], [237.186295, 17.0], [242.0858, 16.0], [263.1651, 14.0], [267.160614, 15.0], [267.184113, 14.0], [267.196899, 73.0], [272.135315, 12.0], [275.374908, 12.0], [293.175598, 31.0], [309.128693, 67.0], [309.17099, 19.0], [309.629211, 43.0], [310.127014, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 208.0572 Da; putative annotation: N/A; putative formula: C11H14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:8694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329221", "EXTRACTSCAN": "7682", "SCANS": "7682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2915000000-fa4cdce9e91b2130257d"}, "peaks": [[51.449001, 43.0], [53.410599, 60.0], [54.317501, 56.0], [57.033798, 57.0], [57.2188, 60.0], [59.013302, 83.0], [60.773102, 48.0], [65.844002, 51.0], [74.113197, 65.0], [84.325104, 57.0], [91.913498, 122.0], [117.084396, 66.0], [121.029503, 201.0], [125.0243, 107.0], [149.060898, 120.0], [155.407104, 68.0], [164.917694, 62.0], [165.055496, 652.0], [167.227493, 66.0], [169.013794, 129.0], [179.071198, 829.0], [180.074707, 87.0], [200.474396, 82.0], [212.302597, 65.0], [212.547699, 67.0], [219.214493, 60.0], [253.268997, 77.0], [308.998993, 68.0], [311.130005, 111.0], [329.139313, 999.0], [330.143585, 192.0], [336.661407, 73.0], [351.973114, 63.0], [379.156891, 70.0], [490.826904, 70.0], [494.460999, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 380.1453 Da; putative annotation: N/A; putative formula: C16H24N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_10:scan:3352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329222", "EXTRACTSCAN": "7683", "SCANS": "7683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6940120000-2ca276d57fdfb144bd91"}, "peaks": [[57.033001, 46.0], [59.012199, 240.0], [64.204399, 22.0], [66.042801, 19.0], [71.012199, 161.0], [72.991699, 23.0], [73.028, 25.0], [75.007103, 166.0], [85.027802, 491.0], [87.007103, 101.0], [89.0224, 27.0], [95.012299, 174.0], [99.007103, 155.0], [103.002296, 51.0], [105.756798, 21.0], [113.022797, 999.0], [115.001701, 24.0], [117.017998, 42.0], [123.080002, 449.0], [129.017502, 106.0], [147.028595, 29.0], [153.050507, 22.0], [167.069901, 143.0], [175.0233, 265.0], [183.064606, 30.0], [211.059998, 405.0], [243.086304, 648.0], [311.075195, 43.0], [379.138611, 106.0], [384.761505, 21.0], [407.279205, 435.0], [555.170715, 363.0], [555.315674, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Probenecid (delta mass: 190.011 Da; putative annotation: N/A; putative formula: C6H6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:1324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329223", "EXTRACTSCAN": "7684", "SCANS": "7684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ea-3930000000-8419635bb6910f880c42"}, "peaks": [[55.334301, 22.0], [59.013, 54.0], [64.902802, 26.0], [64.969299, 65.0], [71.0131, 191.0], [72.3834, 23.0], [76.9851, 24.0], [78.084198, 26.0], [88.601501, 29.0], [99.008598, 405.0], [111.772202, 28.0], [113.024399, 30.0], [117.019203, 38.0], [133.013397, 31.0], [141.001404, 414.0], [142.9991, 38.0], [153.118698, 27.0], [161.009201, 999.0], [164.075302, 60.0], [169.133102, 26.0], [176.833206, 32.0], [189.003799, 290.0], [198.058899, 301.0], [240.107193, 46.0], [284.096588, 833.0], [285.100098, 36.0], [384.057098, 37.0], [389.661102, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 684.1474 Da; putative annotation: N/A; putative formula: C34H24N10O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329224", "EXTRACTSCAN": "7685", "SCANS": "7685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-5960000000-51172af7b55beb9d59bf"}, "peaks": [[57.033699, 26.0], [59.013, 123.0], [71.0131, 55.0], [72.992401, 13.0], [75.008003, 57.0], [85.0289, 358.0], [87.008202, 23.0], [89.023804, 16.0], [95.013397, 142.0], [99.0084, 105.0], [103.003403, 62.0], [113.0243, 999.0], [114.027603, 21.0], [115.003502, 27.0], [117.019203, 38.0], [129.019196, 34.0], [157.014206, 18.0], [175.024704, 311.0], [253.050705, 978.0], [254.054001, 65.0], [429.082397, 121.0], [430.085297, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 206.0188 Da; putative annotation: N/A; putative formula: C6H2N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_S:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329225", "EXTRACTSCAN": "7686", "SCANS": "7686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3924000000-f21dc57ab3c49249945a"}, "peaks": [[59.0131, 85.0], [71.013199, 300.0], [73.372498, 37.0], [75.094101, 32.0], [77.761002, 35.0], [85.029099, 332.0], [89.024597, 37.0], [95.013702, 67.0], [96.959999, 80.0], [99.008797, 79.0], [103.003601, 84.0], [113.024498, 917.0], [115.003998, 84.0], [116.017403, 38.0], [135.056595, 57.0], [136.040298, 151.0], [137.024796, 408.0], [138.323898, 38.0], [150.3022, 38.0], [151.041107, 50.0], [154.062302, 66.0], [158.082703, 46.0], [159.0065, 148.0], [171.012894, 91.0], [175.024994, 221.0], [178.019302, 44.0], [179.046494, 179.0], [198.991501, 49.0], [204.029099, 52.0], [219.028305, 219.0], [247.025497, 41.0], [250.969299, 289.0], [261.006714, 52.0], [278.064789, 41.0], [334.005707, 189.0], [335.004395, 69.0], [335.039398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 422.1146 Da; putative annotation: N/A; putative formula: C19H22N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_S:scan:746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329226", "EXTRACTSCAN": "7687", "SCANS": "7687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3902000000-90b8cd9b6cfcac37e79b"}, "peaks": [[59.013, 113.0], [71.0131, 57.0], [72.992302, 13.0], [75.008003, 71.0], [85.028999, 299.0], [87.008003, 13.0], [95.013496, 133.0], [99.008499, 88.0], [103.003403, 86.0], [113.0243, 999.0], [115.003601, 14.0], [117.019402, 42.0], [126.551399, 10.0], [129.019394, 21.0], [156.012695, 37.0], [162.056, 656.0], [163.059906, 13.0], [175.024704, 341.0], [187.007202, 14.0], [214.054199, 20.0], [258.044312, 75.0], [292.124786, 12.0], [294.008087, 15.0], [307.124603, 10.0], [316.006012, 15.0], [338.088409, 532.0], [339.091492, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381025-01_C36H54O12_2,7-Octadienoic acid, 6-[[3,4-bis-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-beta-D-glucopyranosyl]oxy]-2,6-dimethyl-, (2E)- (delta mass: 1002.4615 Da; putative annotation: N/A; putative formula: C69H66N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1679.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_RC9_01_8272:scan:394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329227", "EXTRACTSCAN": "7688", "SCANS": "7688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0702129000-08d39e580494c456d742"}, "peaks": [[101.024597, 28.0], [113.025703, 44.0], [113.060699, 20.0], [121.101799, 16.0], [125.023903, 11.0], [127.0765, 11.0], [139.112396, 191.0], [143.033707, 11.0], [161.044907, 19.0], [165.092102, 48.0], [183.102203, 676.0], [184.105392, 51.0], [197.120193, 12.0], [225.112595, 38.0], [309.141602, 10.0], [327.144287, 222.0], [328.151215, 28.0], [345.156189, 70.0], [493.246796, 240.0], [494.247101, 43.0], [511.256195, 269.0], [512.259521, 48.0], [553.261292, 17.0], [673.305908, 12.0], [677.354919, 999.0], [678.357727, 281.0], [679.36322, 39.0], [719.377686, 15.0], [839.406494, 80.0], [840.403625, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 117.0785 Da; putative annotation: N/A; putative formula: C5H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T3-2-E049_IR002_281:scan:3708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329228", "EXTRACTSCAN": "7689", "SCANS": "7689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-a8112a5e33370c6fedd5"}, "peaks": [[59.012199, 157.0], [71.0121, 103.0], [89.022697, 102.0], [101.022697, 56.0], [113.022797, 44.0], [116.070099, 999.0], [119.0336, 12.0], [179.055099, 17.0], [198.0737, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid - 40.0 eV (delta mass: 370.2357 Da; putative annotation: N/A; putative formula: C20H34O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B7_Apple_Apple1:scan:3120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329229", "EXTRACTSCAN": "7690", "SCANS": "7690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900000000-43ad1e0b15cb4042c913"}, "peaks": [[57.033798, 27.0], [97.065598, 91.0], [123.081902, 38.0], [125.097, 999.0], [143.107895, 261.0], [169.087006, 12.0], [187.097504, 702.0], [243.123703, 58.0], [261.135406, 108.0], [313.237305, 10.0], [387.237396, 85.0], [431.226288, 86.0], [557.332886, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 372.1579 Da; putative annotation: N/A; putative formula: C13H30N2O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E9_Bell_pepper:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329230", "EXTRACTSCAN": "7691", "SCANS": "7691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9307020000-c462abc38ade73f91c27"}, "peaks": [[55.018002, 55.0], [57.033901, 38.0], [58.005402, 17.0], [59.013199, 925.0], [71.013, 549.0], [72.992599, 42.0], [73.029099, 108.0], [83.013496, 94.0], [85.028801, 197.0], [87.008202, 49.0], [89.024101, 341.0], [95.013397, 55.0], [99.008301, 48.0], [101.0243, 473.0], [113.024498, 195.0], [119.034698, 114.0], [124.017403, 28.0], [125.0243, 25.0], [138.031693, 10.0], [139.039993, 63.0], [143.035202, 18.0], [161.025101, 37.0], [173.060501, 28.0], [187.076294, 26.0], [189.055405, 18.0], [191.070999, 18.0], [203.072098, 11.0], [253.051804, 19.0], [271.061493, 35.0], [279.065491, 25.0], [283.058807, 37.0], [296.068695, 11.0], [298.08429, 23.0], [310.082306, 11.0], [311.097412, 38.0], [325.111206, 38.0], [326.078705, 44.0], [327.086304, 11.0], [328.092987, 21.0], [329.104797, 38.0], [341.104889, 175.0], [341.14151, 10.0], [343.120209, 62.0], [356.129303, 75.0], [359.112213, 202.0], [371.147888, 98.0], [374.136292, 330.0], [389.160889, 999.0], [536.18988, 10.0], [551.208679, 821.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 71.9776 Da; putative annotation: N/A; putative formula: CN2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:3020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329231", "EXTRACTSCAN": "7692", "SCANS": "7692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-2590000000-47b1167205d0cf58c798"}, "peaks": [[55.0187, 97.0], [59.006001, 114.0], [61.984501, 227.0], [83.014999, 97.0], [87.004501, 97.0], [89.997704, 97.0], [100.000702, 97.0], [100.974197, 97.0], [111.999901, 97.0], [119.053497, 97.0], [126.088699, 97.0], [127.021599, 97.0], [134.013306, 97.0], [136.077698, 227.0], [137.020294, 97.0], [140.024094, 97.0], [168.013504, 114.0], [170.014206, 97.0], [180.065002, 97.0], [183.013306, 97.0], [184.001404, 97.0], [187.012299, 97.0], [195.102798, 97.0], [210.028198, 644.0], [211.011002, 227.0], [213.858307, 97.0], [218.135895, 97.0], [220.066406, 97.0], [223.133408, 97.0], [238.018799, 999.0], [240.117905, 97.0], [240.909103, 97.0], [241.902603, 97.0], [244.064896, 97.0], [282.007202, 114.0], [282.250305, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tyr-Leu (delta mass: 118.0431 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:35_b2t3_Pbt:scan:2845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329232", "EXTRACTSCAN": "7693", "SCANS": "7693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-1980000000-b9abd8b41abc896edbdf"}, "peaks": [[62.245399, 35.0], [64.370796, 35.0], [65.0411, 44.0], [66.419701, 37.0], [69.048401, 36.0], [71.065002, 38.0], [71.709602, 57.0], [71.715103, 39.0], [107.0495, 119.0], [119.0495, 77.0], [130.086594, 622.0], [134.060898, 64.0], [141.102798, 135.0], [143.1185, 112.0], [169.097504, 93.0], [186.780502, 39.0], [187.1082, 166.0], [189.950699, 35.0], [193.606003, 38.0], [232.134293, 148.0], [232.780807, 47.0], [249.159897, 93.0], [280.098114, 125.0], [293.151093, 999.0], [411.194885, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 506.2001 Da; putative annotation: N/A; putative formula: C28H26N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329233", "EXTRACTSCAN": "7694", "SCANS": "7694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9511000000-fb0a5bcf5fad6a89e832"}, "peaks": [[53.983299, 106.0], [57.9846, 111.0], [59.012402, 999.0], [63.469101, 100.0], [71.012299, 518.0], [72.991501, 117.0], [74.993401, 124.0], [75.193703, 101.0], [76.219704, 109.0], [81.004097, 113.0], [84.102402, 106.0], [85.027901, 163.0], [88.206596, 115.0], [88.986504, 274.0], [89.023102, 743.0], [91.8004, 127.0], [101.023201, 561.0], [113.023003, 369.0], [116.927399, 160.0], [119.0336, 200.0], [121.728798, 120.0], [135.043198, 205.0], [142.158997, 121.0], [161.023697, 286.0], [167.033798, 189.0], [171.673492, 136.0], [197.0448, 142.0], [207.101303, 178.0], [225.1129, 296.0], [387.166504, 507.0], [405.522491, 130.0], [409.218109, 155.0], [505.914703, 129.0], [569.32428, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 392.2917 Da; putative annotation: N/A; putative formula: C18H41N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "676.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_R:scan:1412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329234", "EXTRACTSCAN": "7695", "SCANS": "7695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1790000000-1ffc3d28ddf6eafb46c5"}, "peaks": [[51.033699, 10.0], [61.987598, 83.0], [63.961601, 63.0], [64.969498, 89.0], [67.453003, 10.0], [100.229103, 11.0], [112.985901, 16.0], [114.650002, 11.0], [115.7099, 12.0], [134.914703, 10.0], [139.993698, 62.0], [141.001495, 438.0], [164.074997, 112.0], [166.852493, 10.0], [191.638397, 11.0], [198.059402, 370.0], [199.061798, 14.0], [240.106705, 62.0], [266.985413, 84.0], [284.096191, 999.0], [285.099091, 111.0], [286.992096, 25.0], [306.998505, 14.0], [311.566986, 12.0], [369.074005, 23.0], [395.551086, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 420.1781 Da; putative annotation: N/A; putative formula: C22H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_G:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329235", "EXTRACTSCAN": "7696", "SCANS": "7696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-5940000000-8842661984a990e95c45"}, "peaks": [[57.033901, 28.0], [59.013199, 145.0], [71.013298, 47.0], [72.992599, 16.0], [75.008202, 134.0], [85.029099, 356.0], [87.0084, 47.0], [89.024002, 27.0], [95.013603, 143.0], [99.008598, 153.0], [103.003601, 69.0], [111.008797, 11.0], [113.024498, 999.0], [114.027802, 18.0], [115.003799, 34.0], [117.019302, 75.0], [121.065903, 240.0], [129.019302, 54.0], [157.014099, 24.0], [175.024902, 241.0], [201.022705, 38.0], [279.086395, 21.0], [297.097992, 832.0], [298.101196, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Traumatic acid (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Pre:scan:10628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329236", "EXTRACTSCAN": "7697", "SCANS": "7697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-3960000000-ecc0244964c3915aa5c2"}, "peaks": [[52.801201, 40.0], [57.023998, 43.0], [57.6991, 51.0], [59.0131, 86.0], [60.6376, 44.0], [61.687, 43.0], [63.958801, 43.0], [65.007103, 51.0], [76.834099, 55.0], [85.932899, 46.0], [92.5951, 54.0], [92.681801, 49.0], [101.024002, 125.0], [102.746101, 55.0], [111.081497, 69.0], [165.128204, 299.0], [166.1315, 76.0], [174.956299, 82.0], [180.287704, 56.0], [183.138901, 829.0], [184.1427, 65.0], [187.941696, 50.0], [191.754395, 53.0], [201.601105, 55.0], [216.285599, 62.0], [227.128799, 999.0], [228.131699, 134.0], [272.439301, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 296.1995 Da; putative annotation: N/A; putative formula: C18H32O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_101NEG:scan:5274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329237", "EXTRACTSCAN": "7698", "SCANS": "7698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-6920800000-7b26b7dd47dd07993e00"}, "peaks": [[55.1208, 33.0], [58.499901, 28.0], [58.799801, 28.0], [60.881401, 37.0], [75.009102, 39.0], [76.1539, 34.0], [80.524101, 29.0], [85.030296, 286.0], [87.009201, 47.0], [91.508499, 36.0], [95.014801, 147.0], [96.9608, 66.0], [99.009399, 114.0], [103.004501, 69.0], [113.025597, 705.0], [114.381897, 30.0], [115.004601, 35.0], [117.020302, 53.0], [120.293198, 29.0], [129.020798, 47.0], [135.046402, 64.0], [145.0224, 38.0], [175.026199, 124.0], [196.667007, 35.0], [280.170502, 85.0], [295.194885, 255.0], [471.118408, 159.0], [471.227997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 289.9489 Da; putative annotation: N/A; putative formula: C8H6N2O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_106NEG:scan:5674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329238", "EXTRACTSCAN": "7699", "SCANS": "7699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7911500000-e912d458129c14ac652d"}, "peaks": [[71.014099, 76.0], [74.025002, 25.0], [75.009102, 60.0], [85.0299, 502.0], [87.0093, 52.0], [89.024902, 27.0], [95.014397, 226.0], [96.960701, 63.0], [99.0093, 152.0], [103.004204, 54.0], [111.0093, 14.0], [113.025002, 999.0], [115.004204, 36.0], [117.020103, 53.0], [129.020203, 41.0], [157.015198, 25.0], [167.022202, 11.0], [175.025894, 211.0], [288.227692, 11.0], [288.942993, 178.0], [397.175415, 11.0], [397.208191, 181.0], [464.264893, 28.0], [464.305115, 263.0], [464.348206, 32.0], [464.976501, 174.0], [465.193604, 12.0], [465.219391, 11.0], [465.252594, 293.0], [465.307709, 70.0], [465.359589, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 364.1002 Da; putative annotation: N/A; putative formula: C27H12N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096906_n:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329239", "EXTRACTSCAN": "7700", "SCANS": "7700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0702-9200010000-fa76d8d2f756c1ebb720"}, "peaks": [[57.033001, 109.0], [59.012402, 837.0], [65.604599, 85.0], [71.012398, 784.0], [72.991997, 84.0], [75.007301, 809.0], [78.957603, 130.0], [85.027802, 169.0], [87.006798, 102.0], [89.022903, 213.0], [96.958603, 999.0], [96.968201, 411.0], [101.023102, 152.0], [113.023201, 342.0], [121.370102, 88.0], [122.758102, 95.0], [126.903999, 260.0], [129.0186, 136.0], [131.033997, 216.0], [147.028793, 133.0], [180.420197, 90.0], [203.004898, 106.0], [213.3974, 107.0], [513.148071, 889.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cys-Gly (delta mass: 44.0257 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CCP-dil:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329240", "EXTRACTSCAN": "7701", "SCANS": "7701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-5910000000-d7b6c59b8c438e9406ee"}, "peaks": [[58.028702, 193.0], [72.007896, 15.0], [74.023697, 370.0], [74.028503, 12.0], [87.055298, 19.0], [90.0009, 19.0], [97.039703, 18.0], [99.055298, 335.0], [99.062599, 10.0], [113.0709, 25.0], [118.050003, 38.0], [120.011803, 38.0], [125.034798, 14.0], [131.045197, 86.0], [141.995697, 10.0], [143.045303, 999.0], [160.006897, 20.0], [177.033203, 414.0], [184.877304, 14.0], [187.071396, 38.0], [219.745605, 24.0], [220.845505, 18.0], [221.059601, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 86.0365 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329241", "EXTRACTSCAN": "7702", "SCANS": "7702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9220000000-52f15b3028a331fec61e"}, "peaks": [[57.034401, 65.0], [57.972, 40.0], [59.013901, 999.0], [68.995697, 46.0], [71.013901, 310.0], [71.843803, 39.0], [78.959099, 384.0], [85.029503, 264.0], [89.0243, 225.0], [89.029198, 40.0], [101.024902, 110.0], [103.040298, 371.0], [113.025101, 41.0], [119.035004, 59.0], [152.905304, 83.0], [162.629807, 45.0], [265.092987, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 122.0365 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_03215:scan:4098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329242", "EXTRACTSCAN": "7703", "SCANS": "7703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-1970000000-4f801ed2ba443e763543"}, "peaks": [[57.034, 72.0], [59.013302, 120.0], [71.013603, 36.0], [71.049896, 33.0], [72.992897, 37.0], [83.050102, 34.0], [85.029297, 57.0], [93.0345, 46.0], [99.045303, 50.0], [111.045097, 74.0], [113.024597, 44.0], [115.9207, 35.0], [116.920799, 53.0], [116.928497, 144.0], [117.928596, 175.0], [121.029404, 190.0], [123.045403, 48.0], [123.081497, 33.0], [135.081696, 55.0], [137.0242, 51.0], [139.076401, 45.0], [149.097198, 50.0], [151.076508, 41.0], [155.035004, 53.0], [163.076401, 76.0], [163.112701, 100.0], [165.067001, 36.0], [165.091995, 74.0], [173.045502, 999.0], [179.071396, 41.0], [179.107803, 41.0], [189.091995, 69.0], [189.128403, 106.0], [191.107605, 82.0], [193.087006, 33.0], [207.1026, 125.0], [207.138901, 194.0], [215.107697, 35.0], [233.081894, 32.0], [233.117996, 169.0], [251.015396, 39.0], [251.092804, 89.0], [251.128693, 362.0], [277.108307, 86.0], [294.974915, 68.0], [295.004791, 81.0], [295.082611, 125.0], [295.118896, 652.0], [295.136993, 99.0], [295.155701, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 388.2612 Da; putative annotation: N/A; putative formula: C24H36O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_pool_1:scan:3085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329243", "EXTRACTSCAN": "7704", "SCANS": "7704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5903030000-3de0de86b26aff728c61"}, "peaks": [[57.0336, 14.0], [59.012798, 110.0], [62.586102, 20.0], [62.589901, 11.0], [68.994499, 16.0], [71.012703, 116.0], [72.992104, 36.0], [73.028397, 19.0], [75.007698, 168.0], [79.956398, 30.0], [80.964302, 12.0], [85.028397, 339.0], [85.034203, 17.0], [87.007599, 93.0], [89.023399, 60.0], [95.012703, 112.0], [96.810997, 11.0], [99.007698, 188.0], [101.023399, 14.0], [103.002602, 72.0], [111.0075, 22.0], [112.984596, 70.0], [112.999901, 12.0], [113.014, 19.0], [113.0233, 999.0], [113.042099, 10.0], [114.026802, 24.0], [115.002502, 49.0], [117.018303, 101.0], [129.018204, 71.0], [139.002808, 19.0], [150.067596, 42.0], [157.013199, 60.0], [163.059799, 11.0], [163.0755, 336.0], [164.0784, 22.0], [175.023804, 360.0], [176.027206, 12.0], [206.996201, 90.0], [207.998093, 12.0], [223.169098, 33.0], [334.990692, 11.0], [386.244812, 15.0], [387.251312, 834.0], [388.256012, 109.0], [482.994598, 11.0], [501.283997, 21.0], [545.280823, 15.0], [562.312988, 54.0], [563.28418, 850.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 40.0305 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329244", "EXTRACTSCAN": "7705", "SCANS": "7705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0900000000-fbaa3da144cbe55761d6"}, "peaks": [[73.028, 10.0], [79.053902, 52.0], [80.963799, 14.0], [81.033096, 22.0], [83.012398, 104.0], [105.033203, 269.0], [121.064598, 62.0], [123.0438, 999.0], [147.0439, 62.0], [149.023193, 466.0], [161.0448, 14.0], [165.054596, 436.0], [167.033905, 286.0], [207.065506, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 147.0351 Da; putative annotation: N/A; putative formula: C7H6N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0180_3:scan:3249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329245", "EXTRACTSCAN": "7706", "SCANS": "7706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0490000000-31b716b6114d1114abcd"}, "peaks": [[60.244499, 12.0], [61.987099, 13.0], [66.767601, 11.0], [91.1119, 11.0], [95.82, 15.0], [97.238503, 14.0], [112.9841, 51.0], [123.352997, 12.0], [135.024506, 18.0], [135.029999, 343.0], [135.728806, 11.0], [136.033203, 23.0], [145.012802, 16.0], [146.026901, 61.0], [161.061401, 12.0], [174.179199, 11.0], [190.964401, 19.0], [223.364105, 11.0], [236.172897, 11.0], [267.056793, 26.0], [267.073303, 999.0], [267.089294, 17.0], [268.075714, 40.0], [323.008514, 49.0], [324.01001, 30.0], [366.996796, 18.0], [389.956207, 11.0], [396.697113, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 346.1412 Da; putative annotation: N/A; putative formula: C19H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:8267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329246", "EXTRACTSCAN": "7707", "SCANS": "7707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1549100000-43b1721c3ace9a5bf0be"}, "peaks": [[52.804199, 14.0], [53.0966, 13.0], [53.899799, 14.0], [59.013302, 20.0], [64.184898, 14.0], [64.618103, 12.0], [67.1287, 12.0], [71.013298, 23.0], [83.049797, 154.0], [83.051804, 13.0], [86.760696, 14.0], [87.519203, 17.0], [89.0243, 27.0], [98.028801, 14.0], [109.029404, 104.0], [121.029404, 265.0], [125.4711, 14.0], [147.045395, 66.0], [157.232193, 14.0], [165.055496, 244.0], [165.061401, 20.0], [166.058701, 19.0], [179.071106, 219.0], [180.075302, 20.0], [191.6978, 15.0], [191.706497, 16.0], [205.086807, 645.0], [205.096207, 21.0], [206.090897, 66.0], [253.651001, 18.0], [279.685303, 17.0], [281.285797, 16.0], [299.990906, 48.0], [315.014709, 144.0], [316.019592, 26.0], [327.102997, 19.0], [327.123505, 999.0], [327.143585, 25.0], [328.127106, 178.0], [329.131805, 20.0], [345.134491, 215.0], [346.138489, 50.0], [405.04541, 16.0], [477.066193, 76.0], [477.1763, 167.0], [478.071594, 29.0], [478.180786, 45.0], [520.629028, 17.0], [723.73468, 21.0], [803.945618, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 504.1994 Da; putative annotation: N/A; putative formula: C26H32O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329247", "EXTRACTSCAN": "7708", "SCANS": "7708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-4951000000-0cfcb9acddc794fba100"}, "peaks": [[54.3988, 11.0], [58.005199, 16.0], [59.013199, 158.0], [59.6087, 12.0], [61.841999, 12.0], [63.397999, 11.0], [67.416496, 17.0], [71.013397, 289.0], [71.017303, 22.0], [73.0289, 32.0], [80.779602, 14.0], [83.013397, 16.0], [85.029198, 46.0], [87.0084, 60.0], [89.0242, 458.0], [99.008499, 43.0], [101.024399, 270.0], [113.024399, 197.0], [116.928596, 20.0], [119.034897, 236.0], [119.949699, 14.0], [121.559502, 16.0], [131.035004, 92.0], [131.293106, 16.0], [138.757202, 14.0], [143.035004, 82.0], [149.045105, 28.0], [154.729797, 14.0], [161.045395, 229.0], [177.025406, 12.0], [179.056, 999.0], [221.066498, 488.0], [238.618103, 15.0], [263.076996, 770.0], [311.093414, 48.0], [323.097809, 124.0], [326.116913, 44.0], [341.104797, 63.0], [341.142914, 26.0], [683.25647, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 159.0071 Da; putative annotation: N/A; putative formula: C7HN3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:2583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329248", "EXTRACTSCAN": "7709", "SCANS": "7709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0669000000-fda42955ee6af43b0a46"}, "peaks": [[74.026901, 14.0], [128.0354, 269.0], [143.049301, 237.0], [160.013107, 60.0], [167.053497, 41.0], [177.034393, 63.0], [179.052002, 127.0], [193.065796, 22.0], [210.089905, 230.0], [254.079895, 177.0], [254.094604, 51.0], [272.094604, 301.0], [288.065186, 81.0], [306.08139, 999.0], [353.012787, 119.0], [465.081512, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309133 Xanthosine (Not validated) (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:4938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329249", "EXTRACTSCAN": "7710", "SCANS": "7710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3940000000-ebc30f8b81d5009f4dae"}, "peaks": [[50.044601, 24.0], [51.475899, 25.0], [51.858799, 27.0], [53.898701, 24.0], [56.295101, 23.0], [56.5644, 23.0], [57.391201, 27.0], [58.114498, 25.0], [60.762901, 30.0], [63.131001, 27.0], [79.179901, 26.0], [89.024101, 60.0], [91.912498, 74.0], [91.9151, 59.0], [93.864601, 28.0], [94.061996, 31.0], [98.166702, 33.0], [104.892502, 31.0], [107.647598, 33.0], [115.571999, 29.0], [124.764198, 28.0], [146.905304, 28.0], [151.026001, 999.0], [152.029297, 80.0], [153.019608, 38.0], [167.270905, 32.0], [178.648499, 29.0], [203.034302, 38.0], [205.013702, 41.0], [227.826996, 32.0], [233.008499, 41.0], [254.070908, 35.0], [265.035492, 34.0], [283.068115, 399.0], [284.071106, 37.0], [291.488403, 34.0], [305.050598, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 235.0851 Da; putative annotation: N/A; putative formula: C5H13N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_01:scan:3379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329250", "EXTRACTSCAN": "7711", "SCANS": "7711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6910000000-17fe47044da117abadb6"}, "peaks": [[54.776699, 69.0], [57.7542, 68.0], [58.402, 70.0], [59.012501, 151.0], [64.571701, 67.0], [67.696198, 201.0], [67.713501, 70.0], [85.608101, 81.0], [91.265297, 71.0], [96.867104, 108.0], [116.049301, 113.0], [127.580101, 71.0], [128.698502, 85.0], [188.071106, 999.0], [214.485794, 75.0], [271.113586, 80.0], [322.111389, 82.0], [407.490601, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 811.2722 Da; putative annotation: N/A; putative formula: C58H37NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1004.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B4:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329251", "EXTRACTSCAN": "7712", "SCANS": "7712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0itl-6900000000-dfba7ff3c0efaa52cf04"}, "peaks": [[59.014198, 291.0], [71.014099, 398.0], [72.993599, 329.0], [73.030098, 269.0], [73.704102, 83.0], [75.009399, 106.0], [85.0298, 436.0], [87.009399, 206.0], [89.024902, 331.0], [94.521202, 88.0], [95.014198, 101.0], [99.009003, 115.0], [100.041199, 87.0], [101.024803, 224.0], [103.004097, 216.0], [113.024902, 999.0], [114.028198, 122.0], [117.020103, 91.0], [125.024902, 673.0], [126.056297, 100.0], [127.0401, 125.0], [129.020004, 116.0], [131.035904, 200.0], [142.051605, 159.0], [143.0354, 173.0], [149.046906, 73.0], [154.0513, 122.0], [161.046097, 145.0], [175.024597, 187.0], [179.059006, 134.0], [193.036301, 964.0], [194.039795, 178.0], [207.458405, 104.0], [265.057404, 217.0], [337.077209, 187.0], [517.141785, 135.0], [518.149719, 159.0], [626.40802, 98.0], [841.248474, 100.0], [842.25293, 188.0], [1003.300781, 123.0], [1004.30658, 757.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 244.0675 Da; putative annotation: N/A; putative formula: C21H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329252", "EXTRACTSCAN": "7713", "SCANS": "7713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-186defc0893362eb3c62"}, "peaks": [[123.058197, 19.0], [128.017395, 108.0], [128.048599, 54.0], [129.022995, 20.0], [131.038101, 30.0], [135.031906, 71.0], [144.046005, 344.0], [146.022903, 11.0], [146.032196, 32.0], [146.061401, 366.0], [146.079697, 32.0], [152.057007, 43.0], [167.066299, 118.0], [170.058899, 23.0], [172.043396, 57.0], [188.057999, 48.0], [189.008408, 18.0], [190.018494, 240.0], [190.050797, 999.0], [199.060303, 49.0], [226.059402, 65.0], [244.512604, 14.0], [270.103088, 43.0], [270.118011, 29.0], [299.076813, 278.0], [299.160187, 60.0], [390.209595, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine-3-monophosphate (delta mass: 87.0297 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:1532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329253", "EXTRACTSCAN": "7714", "SCANS": "7714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9206100000-4e2136f19ad79d1bae76"}, "peaks": [[55.705898, 15.0], [59.012402, 20.0], [67.131798, 18.0], [74.989502, 22.0], [78.957497, 932.0], [96.958504, 18.0], [96.9599, 21.0], [96.968002, 304.0], [113.193199, 19.0], [124.0056, 55.0], [127.305099, 17.0], [128.033401, 83.0], [134.045197, 72.0], [138.977905, 30.0], [146.044098, 17.0], [150.978607, 30.0], [191.343704, 18.0], [196.263504, 15.0], [210.999207, 55.0], [220.063095, 27.0], [221.954697, 37.0], [289.386292, 20.0], [303.94751, 18.0], [346.053589, 999.0], [433.08371, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 362.9767 Da; putative annotation: N/A; putative formula: C10H21NO-1S7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "538.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:5855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329254", "EXTRACTSCAN": "7715", "SCANS": "7715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4923000000-d9f111706b4a77de18ed"}, "peaks": [[57.0331, 24.0], [59.012299, 140.0], [71.012199, 34.0], [72.991402, 14.0], [74.023201, 100.0], [75.007202, 59.0], [85.027901, 266.0], [87.007004, 20.0], [89.022797, 13.0], [95.0121, 116.0], [99.007004, 101.0], [103.001999, 64.0], [110.939201, 255.0], [113.022598, 999.0], [114.026299, 11.0], [115.0019, 24.0], [117.017303, 41.0], [129.017593, 33.0], [157.012695, 27.0], [175.022903, 365.0], [192.064606, 60.0], [250.022705, 14.0], [286.970795, 481.0], [322.947815, 669.0], [344.928314, 11.0], [538.001587, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 392.0694 Da; putative annotation: N/A; putative formula: C26H16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329255", "EXTRACTSCAN": "7716", "SCANS": "7716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-1937010000-d50adf13545cfac27596"}, "peaks": [[73.029099, 45.0], [93.033699, 155.0], [99.008301, 47.0], [111.044296, 109.0], [117.842102, 26.0], [137.0233, 109.0], [155.033707, 88.0], [173.044495, 606.0], [173.518402, 31.0], [173.540497, 294.0], [173.562393, 52.0], [173.620605, 21.0], [188.965805, 25.0], [190.982101, 150.0], [194.583893, 24.0], [216.961304, 186.0], [219.083496, 25.0], [224.817703, 26.0], [234.972, 137.0], [252.982101, 132.0], [263.197388, 20.0], [354.989899, 39.0], [369.07959, 999.0], [370.081909, 63.0], [373.003601, 42.0], [391.01239, 42.0], [391.064087, 49.0], [409.023712, 31.0], [413.470001, 26.0], [565.072021, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 344.1268 Da; putative annotation: N/A; putative formula: C20H24OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_101NEG:scan:4989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329256", "EXTRACTSCAN": "7717", "SCANS": "7717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029x-5958050000-8dbe45b867fd519aa42e"}, "peaks": [[71.014099, 74.0], [73.029602, 12.0], [75.009003, 40.0], [85.0299, 368.0], [87.009102, 37.0], [89.024902, 19.0], [95.014297, 161.0], [99.0093, 109.0], [101.024597, 14.0], [103.004204, 52.0], [113.025002, 780.0], [115.004303, 30.0], [116.6623, 11.0], [117.019798, 40.0], [121.0299, 14.0], [123.0457, 39.0], [129.019897, 44.0], [145.8125, 11.0], [173.462997, 20.0], [175.025803, 168.0], [186.439194, 10.0], [256.076111, 28.0], [263.0849, 15.0], [268.075989, 18.0], [269.084106, 87.0], [271.099701, 25.0], [283.099609, 310.0], [284.107513, 225.0], [299.131012, 110.0], [311.094696, 89.0], [328.097107, 37.0], [343.121002, 999.0], [519.154114, 742.0], [519.188171, 30.0], [519.335876, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 337.1681 Da; putative annotation: N/A; putative formula: C21H23NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "512.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_54NEG:scan:5519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329257", "EXTRACTSCAN": "7718", "SCANS": "7718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4940140000-794ffc0a1535576cdcdd"}, "peaks": [[71.013802, 63.0], [74.024597, 46.0], [75.008698, 50.0], [80.561203, 35.0], [85.029602, 469.0], [90.530197, 30.0], [95.014, 170.0], [95.718102, 31.0], [96.959999, 51.0], [99.008698, 98.0], [102.957199, 37.0], [103.003899, 65.0], [111.0812, 53.0], [113.020401, 54.0], [113.024696, 999.0], [114.027702, 51.0], [125.289902, 35.0], [137.717804, 33.0], [141.071106, 83.0], [142.055695, 35.0], [142.102005, 31.0], [163.570801, 32.0], [168.082001, 59.0], [173.473297, 120.0], [175.025497, 300.0], [262.161102, 699.0], [292.172607, 185.0], [320.039093, 29.0], [332.013, 31.0], [336.2276, 47.0], [398.496094, 34.0], [432.313599, 194.0], [451.82019, 34.0], [512.196228, 159.0], [512.264221, 854.0], [512.405029, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (delta mass: 406.0852 Da; putative annotation: N/A; putative formula: C16H23O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_RC2_01_2976:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329258", "EXTRACTSCAN": "7719", "SCANS": "7719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0139700000-d70eb8a657702120e8bc"}, "peaks": [[88.658401, 21.0], [107.011101, 14.0], [141.3815, 19.0], [147.726807, 15.0], [151.002899, 80.0], [156.345306, 19.0], [172.918701, 15.0], [178.994293, 16.0], [231.033203, 17.0], [242.041199, 32.0], [243.026596, 19.0], [259.024506, 95.0], [270.00769, 12.0], [271.024689, 163.0], [272.026306, 19.0], [285.033112, 18.0], [287.022186, 127.0], [288.025604, 23.0], [315.061798, 14.0], [316.021088, 999.0], [317.033691, 205.0], [319.743713, 20.0], [320.807709, 13.0], [405.076813, 28.0], [478.423401, 10.0], [479.085205, 904.0], [480.049805, 13.0], [480.093292, 61.0], [523.9729, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 4-hydroxycinnamate (delta mass: 534.2033 Da; putative annotation: N/A; putative formula: C28H31N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_GG3_01_3137:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329259", "EXTRACTSCAN": "7720", "SCANS": "7720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-f2a204a910cc301da74b"}, "peaks": [[117.0308, 92.0], [118.040901, 17.0], [121.026802, 28.0], [122.035896, 15.0], [145.025299, 112.0], [176.846802, 13.0], [177.054993, 999.0], [211.074097, 226.0], [227.817902, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 355.1202 Da; putative annotation: N/A; putative formula: C15H21N3O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "534.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329260", "EXTRACTSCAN": "7721", "SCANS": "7721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-4900000000-895ff21adb1032f08e66"}, "peaks": [[53.418201, 19.0], [54.216702, 19.0], [55.111401, 20.0], [57.034302, 28.0], [59.013599, 280.0], [60.016899, 44.0], [62.8848, 24.0], [66.836998, 24.0], [71.013702, 207.0], [72.016899, 45.0], [77.7099, 23.0], [82.1035, 26.0], [85.029297, 45.0], [87.009003, 40.0], [89.0243, 999.0], [90.027496, 146.0], [97.134399, 27.0], [101.024101, 188.0], [102.027702, 54.0], [103.144203, 26.0], [113.024498, 282.0], [114.027496, 78.0], [119.035103, 272.0], [120.038101, 62.0], [128.377701, 28.0], [129.019196, 281.0], [130.022598, 113.0], [131.035507, 41.0], [136.919907, 30.0], [143.034805, 214.0], [144.038101, 121.0], [149.045898, 55.0], [161.045898, 162.0], [162.049103, 79.0], [171.161499, 28.0], [179.056, 957.0], [180.044403, 55.0], [180.059204, 441.0], [191.019608, 73.0], [192.023895, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 444.1482 Da; putative annotation: N/A; putative formula: C22H20N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329261", "EXTRACTSCAN": "7722", "SCANS": "7722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4931060000-dd1b28adec04d81f498b"}, "peaks": [[59.0135, 71.0], [64.136002, 56.0], [67.481003, 11.0], [71.013802, 78.0], [73.029198, 32.0], [82.235397, 10.0], [83.013702, 20.0], [85.029297, 17.0], [87.008499, 36.0], [89.024399, 262.0], [91.039902, 12.0], [95.013702, 15.0], [97.029404, 28.0], [101.0243, 174.0], [113.024498, 112.0], [115.040199, 15.0], [119.034897, 150.0], [125.024597, 24.0], [131.034607, 24.0], [143.035004, 87.0], [149.045807, 18.0], [161.045502, 349.0], [179.056, 373.0], [221.066605, 240.0], [253.092697, 208.0], [263.076813, 90.0], [281.088989, 49.0], [377.640808, 11.0], [397.134003, 165.0], [415.147095, 24.0], [577.100586, 13.0], [577.19873, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 418.2108 Da; putative annotation: N/A; putative formula: C22H30N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329262", "EXTRACTSCAN": "7723", "SCANS": "7723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-4940060000-ff18328e6792f535dfb5"}, "peaks": [[55.397701, 27.0], [58.254501, 23.0], [59.0135, 95.0], [65.917603, 60.0], [71.013702, 66.0], [75.008698, 70.0], [83.488098, 28.0], [85.029404, 196.0], [87.008698, 41.0], [92.0634, 41.0], [95.013901, 57.0], [99.008797, 102.0], [103.003899, 70.0], [113.012398, 31.0], [113.024399, 807.0], [116.448303, 28.0], [117.019699, 51.0], [124.077103, 35.0], [125.085098, 29.0], [129.019806, 75.0], [156.3284, 32.0], [157.015106, 32.0], [175.024399, 271.0], [192.399399, 38.0], [193.036102, 44.0], [259.180695, 164.0], [265.105988, 54.0], [289.056091, 177.0], [291.17099, 306.0], [299.17691, 74.0], [301.058105, 82.0], [389.207001, 35.0], [417.202911, 134.0], [425.075989, 34.0], [525.238098, 40.0], [593.235413, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 802.3666 Da; putative annotation: N/A; putative formula: C49H50N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "963.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329263", "EXTRACTSCAN": "7724", "SCANS": "7724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-5900002320-904aaae82a904917ec18"}, "peaks": [[71.0131, 789.0], [73.028702, 185.0], [75.008102, 29.0], [81.033699, 31.0], [83.013, 136.0], [85.028801, 364.0], [87.008102, 127.0], [89.023697, 507.0], [95.0131, 100.0], [97.028999, 117.0], [99.008003, 165.0], [101.023697, 846.0], [111.008102, 93.0], [112.015999, 92.0], [113.023804, 999.0], [119.034401, 296.0], [124.015999, 196.0], [125.023903, 338.0], [129.018707, 70.0], [131.034393, 96.0], [137.023804, 51.0], [139.039398, 49.0], [141.018707, 31.0], [143.0345, 323.0], [155.034302, 29.0], [159.029495, 83.0], [161.045197, 373.0], [179.055893, 69.0], [185.0457, 35.0], [216.512802, 34.0], [221.067307, 128.0], [263.077515, 30.0], [449.291809, 52.0], [467.301788, 221.0], [537.30658, 29.0], [545.314087, 27.0], [547.328613, 61.0], [557.313416, 65.0], [575.324219, 189.0], [593.335083, 76.0], [611.34552, 505.0], [629.356018, 624.0], [653.354126, 48.0], [671.364624, 58.0], [755.387817, 329.0], [773.398987, 770.0], [791.410217, 453.0], [815.409729, 392.0], [833.420471, 572.0], [875.431274, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 283.9963 Da; putative annotation: N/A; putative formula: C6H10N2O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:4269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329264", "EXTRACTSCAN": "7725", "SCANS": "7725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052p-9841000000-0966fc31471b44adf922"}, "peaks": [[57.0336, 138.0], [61.604599, 116.0], [66.010902, 99.0], [68.489502, 121.0], [82.657898, 115.0], [85.028397, 999.0], [86.997704, 110.0], [96.959, 464.0], [98.662804, 106.0], [101.639, 122.0], [127.094398, 113.0], [129.018295, 169.0], [136.208496, 111.0], [145.983505, 116.0], [147.028793, 267.0], [157.266907, 108.0], [189.283401, 121.0], [191.018799, 953.0], [197.926895, 118.0], [209.0298, 763.0], [231.790405, 139.0], [272.74939, 117.0], [303.511993, 134.0], [343.824188, 152.0], [355.066986, 135.0], [428.222198, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 186.1622 Da; putative annotation: N/A; putative formula: C11H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:4458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329265", "EXTRACTSCAN": "7726", "SCANS": "7726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q3-7951000000-3ac0238bc222e061a16b"}, "peaks": [[52.631699, 42.0], [57.0336, 79.0], [59.013, 74.0], [62.5434, 40.0], [64.665604, 43.0], [71.012901, 93.0], [72.992104, 58.0], [80.132401, 42.0], [83.010498, 42.0], [85.028503, 999.0], [86.058296, 42.0], [96.390404, 57.0], [101.023499, 51.0], [111.007599, 233.0], [114.574898, 50.0], [123.142097, 49.0], [129.018402, 89.0], [141.016006, 162.0], [147.029099, 194.0], [156.347702, 43.0], [163.039398, 67.0], [172.618393, 45.0], [173.008698, 64.0], [185.0215, 43.0], [187.855804, 48.0], [191.018997, 830.0], [213.001099, 559.0], [217.170502, 76.0], [217.182098, 63.0], [231.011505, 558.0], [292.473694, 52.0], [303.495911, 45.0], [309.072693, 60.0], [329.139801, 89.0], [333.028412, 47.0], [377.051208, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 150.1044 Da; putative annotation: N/A; putative formula: C10H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329266", "EXTRACTSCAN": "7727", "SCANS": "7727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5906000000-12fe0968278be1c4bc92"}, "peaks": [[59.0135, 340.0], [71.013702, 223.0], [72.993103, 459.0], [75.008499, 171.0], [85.029503, 215.0], [87.008499, 113.0], [89.024399, 275.0], [99.008499, 78.0], [101.0243, 127.0], [101.140701, 66.0], [103.0037, 421.0], [113.024399, 801.0], [129.019394, 105.0], [129.754807, 66.0], [131.035004, 194.0], [133.014297, 89.0], [135.045395, 233.0], [157.014099, 95.0], [167.071899, 121.0], [193.035202, 902.0], [239.072693, 85.0], [263.091797, 113.0], [315.030212, 85.0], [343.049713, 999.0], [343.091797, 189.0], [343.139008, 879.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 193.0737 Da; putative annotation: N/A; putative formula: C10H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329267", "EXTRACTSCAN": "7728", "SCANS": "7728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3901000000-6eafc2d1b2542bb09fb3"}, "peaks": [[57.0341, 15.0], [59.013599, 94.0], [71.013802, 70.0], [72.992798, 32.0], [75.008698, 82.0], [85.029404, 200.0], [87.008797, 42.0], [89.024002, 28.0], [92.063004, 16.0], [95.013802, 63.0], [97.029198, 35.0], [99.008598, 95.0], [101.024696, 11.0], [103.003799, 53.0], [111.008698, 14.0], [113.024399, 676.0], [113.0326, 23.0], [115.003304, 28.0], [117.019402, 69.0], [124.039902, 35.0], [129.019302, 51.0], [131.682693, 10.0], [157.013596, 24.0], [175.024597, 151.0], [188.456802, 11.0], [192.030106, 39.0], [192.066605, 999.0], [306.100098, 13.0], [368.098389, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 580.3459 Da; putative annotation: N/A; putative formula: C28H52O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329268", "EXTRACTSCAN": "7729", "SCANS": "7729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2920000000-ee45e4a474c3b3ecb0db"}, "peaks": [[71.012497, 33.0], [72.544998, 13.0], [72.921501, 16.0], [73.028297, 28.0], [75.555801, 13.0], [87.007401, 101.0], [87.429497, 15.0], [93.032997, 476.0], [93.038696, 26.0], [97.028503, 45.0], [101.022903, 87.0], [109.832199, 14.0], [113.023399, 21.0], [130.086899, 17.0], [135.043793, 703.0], [137.023102, 999.0], [143.0345, 15.0], [161.044403, 83.0], [163.039703, 49.0], [163.427994, 17.0], [179.033905, 693.0], [179.4319, 16.0], [207.0289, 298.0], [211.105301, 15.0], [223.123703, 16.0], [255.232697, 141.0], [257.515106, 16.0], [269.249298, 104.0], [297.243896, 28.0], [325.185394, 21.0], [471.51709, 15.0], [535.713196, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 323.2807 Da; putative annotation: N/A; putative formula: C16H33N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:3106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329269", "EXTRACTSCAN": "7730", "SCANS": "7730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-f642ae60c655330b305e"}, "peaks": [[86.181198, 13.0], [87.007301, 83.0], [93.033096, 462.0], [113.824898, 17.0], [135.043793, 535.0], [135.053696, 28.0], [137.023102, 999.0], [163.039307, 52.0], [175.742493, 16.0], [179.033905, 506.0], [191.003693, 110.0], [192.011398, 70.0], [201.551605, 13.0], [207.029007, 202.0], [227.396606, 15.0], [337.24231, 16.0], [470.742889, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 221.0386 Da; putative annotation: N/A; putative formula: C8H9N5O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D147_NEG:scan:1330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329270", "EXTRACTSCAN": "7731", "SCANS": "7731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-5904000000-6ba2f31876b3dd92c489"}, "peaks": [[71.013397, 49.0], [75.008301, 43.0], [85.028999, 467.0], [87.008202, 73.0], [89.023903, 39.0], [95.013298, 241.0], [97.040199, 102.0], [99.008202, 192.0], [103.003098, 60.0], [110.0354, 59.0], [111.008301, 15.0], [113.023697, 999.0], [114.0271, 18.0], [115.002998, 43.0], [115.027901, 18.0], [117.0187, 74.0], [122.035301, 26.0], [126.030197, 208.0], [129.018707, 51.0], [157.013504, 26.0], [175.024002, 208.0], [182.056198, 246.0], [358.087799, 928.0], [359.971802, 15.0], [360.092804, 99.0], [396.061493, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-DEOXYURIDINE CollisionEnergy:205060 (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:HC_7_B_FrNEG:scan:2325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329271", "EXTRACTSCAN": "7732", "SCANS": "7732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-9320000000-b379518e89a3971d4f14"}, "peaks": [[66.033798, 91.0], [66.034103, 315.0], [66.034302, 588.0], [66.034599, 833.0], [66.034897, 716.0], [66.035103, 432.0], [66.0354, 169.0], [79.956802, 60.0], [79.9571, 121.0], [79.957397, 144.0], [79.957802, 99.0], [80.964203, 94.0], [80.9645, 241.0], [80.964897, 400.0], [80.965202, 451.0], [80.965599, 311.0], [80.965897, 164.0], [94.028397, 85.0], [94.028801, 336.0], [94.029297, 666.0], [94.029701, 999.0], [94.030098, 938.0], [94.030602, 592.0], [94.030998, 272.0], [94.031403, 82.0], [108.044601, 66.0], [108.045097, 132.0], [108.0457, 128.0], [108.046204, 65.0], [111.019699, 60.0], [111.020302, 60.0], [136.038498, 63.0], [136.0392, 135.0], [136.039993, 210.0], [136.040695, 226.0], [136.041504, 156.0], [136.042297, 81.0], [184.058395, 107.0], [184.059601, 308.0], [184.060806, 528.0], [184.061996, 645.0], [184.063202, 467.0], [184.064301, 255.0], [184.065506, 69.0], [227.063705, 177.0], [227.065308, 366.0], [227.066895, 560.0], [227.068497, 535.0], [227.070099, 339.0], [227.071793, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 252.2093 Da; putative annotation: N/A; putative formula: C16H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:14004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329272", "EXTRACTSCAN": "7733", "SCANS": "7733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9252700000-6c8fb26e71a748d48859"}, "peaks": [[51.657902, 19.0], [55.0187, 20.0], [55.549999, 17.0], [57.655499, 18.0], [59.011101, 20.0], [59.013802, 379.0], [61.988098, 75.0], [63.138802, 21.0], [70.388, 68.0], [70.391602, 24.0], [71.013901, 181.0], [73.029503, 22.0], [78.959198, 24.0], [85.029503, 60.0], [88.635803, 17.0], [89.024498, 129.0], [92.995796, 18.0], [98.001198, 31.0], [98.956802, 18.0], [101.024399, 73.0], [113.024399, 40.0], [119.034599, 22.0], [127.953201, 22.0], [152.996597, 22.0], [164.653793, 18.0], [171.102997, 18.0], [173.241104, 24.0], [184.822693, 23.0], [193.882004, 20.0], [194.293198, 21.0], [201.113403, 29.0], [223.207199, 80.0], [228.990097, 25.0], [244.979095, 19.0], [251.201996, 41.0], [251.228806, 20.0], [266.988586, 25.0], [269.212189, 410.0], [270.216492, 59.0], [276.989502, 22.0], [299.202209, 25.0], [329.23349, 45.0], [342.109711, 23.0], [347.244202, 107.0], [352.982697, 37.0], [372.98819, 25.0], [390.985504, 44.0], [399.219299, 59.0], [430.982086, 27.0], [431.265808, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 65.0089 Da; putative annotation: N/A; putative formula: CH-1N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329273", "EXTRACTSCAN": "7734", "SCANS": "7734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-f37b9cbdcf215df0703e"}, "peaks": [[58.0186, 10.0], [61.225201, 11.0], [63.1021, 10.0], [69.066002, 12.0], [83.316101, 11.0], [85.038498, 11.0], [85.379402, 10.0], [128.0354, 12.0], [150.0177, 17.0], [173.380997, 12.0], [202.078796, 999.0], [203.082504, 169.0], [204.248001, 10.0], [223.107101, 56.0], [249.086197, 69.0], [257.708496, 10.0], [267.095093, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-2-Benzopyran-7-butanoic acid, 6,8-dihydroxy-.alpha.,.gamma.-dimethoxy-3-methyl-1-oxo-, methyl ester (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:2010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329274", "EXTRACTSCAN": "7735", "SCANS": "7735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0098000000-10cde6100cf6d8ae50c3"}, "peaks": [[50.6703, 13.0], [54.0331, 14.0], [80.200203, 15.0], [90.155701, 15.0], [101.743301, 17.0], [105.223801, 16.0], [213.054794, 141.0], [215.034195, 39.0], [216.906006, 17.0], [227.033997, 133.0], [228.042892, 100.0], [243.064499, 19.0], [254.354797, 16.0], [255.029907, 409.0], [257.0448, 41.0], [273.040985, 72.0], [287.056, 343.0], [288.063385, 37.0], [289.072113, 125.0], [319.082092, 999.0], [332.698303, 17.0], [340.1492, 16.0], [351.108002, 325.0], [365.372192, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-dihydroxy-6-methoxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329275", "EXTRACTSCAN": "7736", "SCANS": "7736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ea-0090600000-db6b4f76c25a7f7efc29"}, "peaks": [[53.550598, 15.0], [54.438599, 17.0], [54.919701, 13.0], [55.198399, 13.0], [108.496696, 16.0], [150.304901, 16.0], [231.913406, 17.0], [256.558289, 20.0], [269.045593, 30.0], [283.024811, 848.0], [284.03299, 138.0], [297.039795, 73.0], [298.047913, 74.0], [299.056, 607.0], [446.085785, 245.0], [461.108887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 416.3662 Da; putative annotation: N/A; putative formula: C28H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096834_n:scan:2804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329276", "EXTRACTSCAN": "7737", "SCANS": "7737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p5-9750130000-f13f2b1a11df9283869f"}, "peaks": [[51.254002, 67.0], [51.8069, 68.0], [57.033001, 124.0], [59.012402, 379.0], [71.012199, 106.0], [72.991402, 117.0], [75.007202, 328.0], [84.107597, 79.0], [85.028, 694.0], [87.007103, 92.0], [88.010101, 77.0], [95.012398, 194.0], [96.958397, 69.0], [99.007202, 310.0], [112.984497, 99.0], [113.023201, 999.0], [117.017502, 139.0], [137.001495, 78.0], [142.201996, 80.0], [149.059601, 675.0], [164.339996, 78.0], [175.023697, 248.0], [219.099701, 86.0], [222.483093, 80.0], [269.662201, 91.0], [281.248413, 155.0], [283.264709, 301.0], [284.267914, 236.0], [293.212799, 144.0], [295.229095, 316.0], [297.243286, 282.0], [311.221405, 142.0], [387.155212, 86.0], [400.334503, 165.0], [415.360291, 117.0], [465.305389, 205.0], [523.262573, 103.0], [591.381775, 639.0], [591.463318, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 374.0964 Da; putative annotation: N/A; putative formula: C14H18N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329277", "EXTRACTSCAN": "7738", "SCANS": "7738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hkj-9610020000-8479cb10cbf37e437e8a"}, "peaks": [[52.791302, 76.0], [59.012299, 487.0], [61.736599, 98.0], [61.986698, 442.0], [71.012199, 480.0], [71.227798, 99.0], [72.148201, 103.0], [78.957603, 532.0], [87.007103, 162.0], [89.022903, 999.0], [91.610298, 101.0], [96.958603, 143.0], [96.968201, 830.0], [101.023003, 682.0], [113.022797, 304.0], [119.033501, 260.0], [126.903603, 140.0], [135.9198, 325.0], [135.935104, 100.0], [137.916794, 108.0], [143.033493, 240.0], [146.045303, 113.0], [161.044495, 371.0], [167.020294, 119.0], [179.055206, 667.0], [179.274597, 102.0], [210.845901, 385.0], [221.065903, 200.0], [234.181305, 98.0], [252.848907, 135.0], [337.116302, 176.0], [517.175293, 666.0], [553.155884, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1027.6289 Da; putative annotation: N/A; putative formula: C48H81N15O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1188.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:5823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329278", "EXTRACTSCAN": "7739", "SCANS": "7739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-5944000000-9918666ee817a72687b2"}, "peaks": [[59.014, 46.0], [71.013802, 258.0], [73.029503, 201.0], [81.034599, 33.0], [82.234596, 23.0], [83.014099, 41.0], [85.029297, 176.0], [87.008797, 74.0], [89.024498, 167.0], [92.889702, 25.0], [97.029602, 80.0], [101.024399, 526.0], [113.024597, 372.0], [119.035301, 71.0], [131.035294, 36.0], [143.035202, 59.0], [161.0457, 608.0], [179.056107, 211.0], [221.066696, 746.0], [253.2173, 31.0], [263.077301, 91.0], [273.318298, 20.0], [383.119202, 999.0], [684.509521, 133.0], [1087.778809, 26.0], [1188.675903, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 162.0897 Da; putative annotation: N/A; putative formula: C7H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-SA3-CC:scan:4650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329279", "EXTRACTSCAN": "7740", "SCANS": "7740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uds-9731000000-f4de2d9dfbd5bebeb6df"}, "peaks": [[57.033001, 82.0], [59.012299, 108.0], [60.457401, 64.0], [71.012398, 114.0], [73.027802, 266.0], [75.007004, 114.0], [85.027901, 999.0], [92.110199, 83.0], [99.007004, 173.0], [103.038597, 635.0], [113.022903, 314.0], [129.018005, 180.0], [147.028793, 101.0], [161.022903, 130.0], [173.007904, 85.0], [191.019104, 335.0], [201.950699, 70.0], [233.598999, 84.0], [234.085999, 74.0], [249.061096, 627.0], [353.111694, 382.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 475.9315 Da; putative annotation: N/A; putative formula: C24H12O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "650.956000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329280", "EXTRACTSCAN": "7741", "SCANS": "7741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3925000000-1d754695ff06cdec6024"}, "peaks": [[57.0331, 23.0], [59.012299, 128.0], [71.012299, 31.0], [75.007202, 64.0], [85.027901, 276.0], [87.007103, 21.0], [89.022598, 11.0], [95.012199, 118.0], [99.007103, 104.0], [103.001999, 75.0], [110.939301, 124.0], [112.936401, 138.0], [113.022697, 999.0], [114.025803, 18.0], [114.933502, 14.0], [115.002098, 32.0], [117.017502, 34.0], [129.0177, 26.0], [157.012207, 24.0], [175.022995, 375.0], [223.059998, 15.0], [286.970886, 241.0], [287.975494, 14.0], [288.967987, 278.0], [289.974091, 12.0], [290.965088, 34.0], [322.94809, 282.0], [323.950897, 10.0], [324.94519, 568.0], [325.947998, 15.0], [326.942413, 186.0], [404.949005, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 575.8607 Da; putative annotation: N/A; putative formula: C8H30OP14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.885000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:5815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329281", "EXTRACTSCAN": "7742", "SCANS": "7742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3922002000-444a3525a5927d8bb2d7"}, "peaks": [[59.012299, 144.0], [60.320999, 29.0], [72.905098, 41.0], [73.236099, 33.0], [75.007004, 54.0], [85.027702, 261.0], [85.041801, 40.0], [95.0121, 130.0], [99.007004, 96.0], [103.001999, 66.0], [110.9394, 263.0], [113.022598, 999.0], [117.017303, 44.0], [136.930603, 46.0], [175.023102, 421.0], [186.946899, 44.0], [188.942093, 41.0], [248.947495, 50.0], [250.944504, 73.0], [286.97049, 409.0], [322.947906, 554.0], [344.929413, 43.0], [347.021515, 35.0], [400.865509, 65.0], [404.950989, 53.0], [572.515686, 43.0], [668.88501, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 512.2985 Da; putative annotation: N/A; putative formula: C25H32N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Final:scan:11753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329282", "EXTRACTSCAN": "7743", "SCANS": "7743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m5u-7900000000-3413ccbe7eeb20e9d937"}, "peaks": [[51.618, 105.0], [52.932201, 112.0], [53.364498, 140.0], [58.902599, 125.0], [59.0131, 533.0], [64.750504, 114.0], [71.013199, 521.0], [72.043404, 138.0], [73.029099, 145.0], [75.945297, 127.0], [84.898003, 128.0], [88.954498, 156.0], [89.024101, 999.0], [99.008301, 178.0], [101.0242, 608.0], [112.985603, 244.0], [113.024399, 395.0], [114.0, 147.0], [131.034897, 710.0], [149.045593, 441.0], [150.938507, 136.0], [179.645706, 138.0], [180.220001, 158.0], [190.830002, 162.0], [191.056, 678.0], [192.059692, 191.0], [233.964905, 139.0], [234.0457, 155.0], [265.90451, 150.0], [329.233002, 163.0], [344.699585, 169.0], [492.730194, 163.0], [521.547607, 164.0], [576.767883, 167.0], [619.166382, 171.0], [631.335571, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 320.1466 Da; putative annotation: N/A; putative formula: C14H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:10707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329283", "EXTRACTSCAN": "7744", "SCANS": "7744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-3966100000-09aeeefe6f3dbfafe819"}, "peaks": [[57.0336, 55.0], [64.363098, 59.0], [70.3815, 49.0], [83.049599, 325.0], [87.257202, 58.0], [92.7892, 57.0], [98.498299, 62.0], [106.754799, 55.0], [108.360497, 67.0], [109.029297, 86.0], [109.366302, 66.0], [112.985497, 126.0], [121.029297, 402.0], [125.097, 108.0], [136.783295, 57.0], [141.465897, 63.0], [147.045197, 166.0], [169.013596, 129.0], [179.071396, 111.0], [181.758698, 70.0], [187.097702, 205.0], [205.086807, 999.0], [206.089905, 167.0], [213.842407, 68.0], [221.433502, 61.0], [327.12381, 830.0], [328.127991, 202.0], [388.6073, 62.0], [395.36441, 66.0], [396.963715, 60.0], [402.079803, 69.0], [407.289307, 66.0], [488.946289, 65.0], [587.249695, 70.0], [606.006775, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380919-01_C34H44O18_ (delta mass: 67.9816 Da; putative annotation: N/A; putative formula: C3HP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8285:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329284", "EXTRACTSCAN": "7745", "SCANS": "7745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bj-0950320300-8ec1fdb2002c00dea568"}, "peaks": [[111.006599, 31.0], [113.0215, 22.0], [119.036903, 53.0], [123.043602, 65.0], [133.0513, 38.0], [134.036804, 43.0], [151.038605, 21.0], [156.026001, 18.0], [160.016602, 409.0], [161.041107, 18.0], [169.923798, 31.0], [173.041595, 46.0], [175.040604, 999.0], [176.045502, 26.0], [187.059296, 26.0], [189.051407, 18.0], [193.048798, 120.0], [204.083694, 30.0], [219.105499, 59.0], [221.117706, 31.0], [237.035507, 20.0], [247.099197, 522.0], [248.099899, 24.0], [258.068909, 20.0], [270.940002, 21.0], [271.304199, 31.0], [273.080109, 37.0], [277.097107, 67.0], [291.086487, 61.0], [295.104492, 214.0], [299.077515, 19.0], [307.120514, 18.0], [313.072693, 74.0], [317.088898, 20.0], [330.955994, 23.0], [427.154785, 29.0], [453.141998, 28.0], [471.150208, 505.0], [493.125092, 138.0], [523.954224, 31.0], [543.960022, 133.0], [559.183105, 211.0], [560.169128, 56.0], [577.98468, 34.0], [581.162109, 39.0], [671.957703, 20.0], [739.24762, 652.0], [740.260986, 137.0], [805.989319, 88.0], [807.300598, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stearidonic acid (delta mass: 197.0445 Da; putative annotation: N/A; putative formula: C8H11N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_54_11:scan:3816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329285", "EXTRACTSCAN": "7746", "SCANS": "7746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1190000000-bcb91a40579a7eb0b65d"}, "peaks": [[59.0121, 116.0], [78.957298, 54.0], [83.048599, 11.0], [140.010803, 69.0], [152.994995, 17.0], [177.091202, 12.0], [177.164093, 82.0], [196.037094, 39.0], [203.180099, 11.0], [214.048004, 112.0], [231.211304, 218.0], [257.190887, 16.0], [275.201691, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 528.1693 Da; putative annotation: N/A; putative formula: C26H24N8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:13981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329286", "EXTRACTSCAN": "7747", "SCANS": "7747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mt-5910006000-07a0e40f05b111b020d6"}, "peaks": [[59.014099, 557.0], [71.014198, 380.0], [89.024803, 690.0], [101.024803, 485.0], [101.142097, 261.0], [113.0233, 320.0], [134.244507, 258.0], [137.349396, 256.0], [141.701508, 273.0], [155.070496, 280.0], [179.056107, 346.0], [294.122986, 287.0], [648.210693, 999.0], [666.218323, 756.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 143.074 Da; putative annotation: N/A; putative formula: C10H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:15:scan:4358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329287", "EXTRACTSCAN": "7748", "SCANS": "7748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-785658d8be5de5d41bf9"}, "peaks": [[116.051903, 46.0], [130.066803, 21.0], [142.065994, 999.0], [200.070404, 58.0], [283.229187, 23.0], [285.140015, 68.0], [329.13031, 61.0], [329.234406, 10.0], [329.270599, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 79.9576 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329288", "EXTRACTSCAN": "7749", "SCANS": "7749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-5679400000-20ef6305235d05e9c384"}, "peaks": [[57.0331, 38.0], [79.9561, 114.0], [80.9636, 17.0], [83.043999, 17.0], [83.048897, 238.0], [96.958504, 11.0], [99.0438, 172.0], [109.028, 98.0], [110.185402, 11.0], [114.055, 11.0], [121.028297, 360.0], [135.043594, 42.0], [147.044006, 64.0], [149.542496, 11.0], [163.039993, 20.0], [163.075302, 41.0], [179.071106, 49.0], [203.069504, 14.0], [205.086594, 798.0], [206.088898, 18.0], [220.616592, 10.0], [221.081802, 17.0], [306.009308, 12.0], [325.105988, 13.0], [327.123993, 999.0], [328.12619, 27.0], [407.07959, 472.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 812.1744 Da; putative annotation: N/A; putative formula: C45H32O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "991.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329289", "EXTRACTSCAN": "7750", "SCANS": "7750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n99-8912000000-fe1e8e6706cfd63b3258"}, "peaks": [[56.625599, 110.0], [57.194099, 103.0], [59.012501, 914.0], [71.012299, 780.0], [73.028198, 114.0], [87.204201, 102.0], [89.023003, 951.0], [101.023201, 710.0], [113.023102, 584.0], [119.033997, 380.0], [121.128601, 112.0], [123.2882, 109.0], [125.023499, 369.0], [131.033798, 211.0], [143.034195, 165.0], [151.000702, 139.0], [161.044998, 231.0], [179.055099, 277.0], [219.066803, 196.0], [243.048004, 154.0], [287.559113, 135.0], [369.098206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 610.1905 Da; putative annotation: N/A; putative formula: C42H22N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329290", "EXTRACTSCAN": "7751", "SCANS": "7751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lk9-9620100000-40b274b1ba9b4bf2d87d"}, "peaks": [[58.027802, 53.0], [59.012501, 999.0], [67.017899, 105.0], [67.0215, 47.0], [68.996803, 776.0], [69.033302, 315.0], [69.575302, 46.0], [71.012398, 598.0], [71.305496, 59.0], [85.028099, 182.0], [89.023003, 349.0], [93.033302, 151.0], [95.012604, 66.0], [95.049103, 101.0], [101.023102, 592.0], [111.007301, 135.0], [113.023003, 251.0], [119.033302, 158.0], [119.0485, 60.0], [121.028, 237.0], [129.017899, 61.0], [131.033203, 76.0], [133.4151, 51.0], [137.022995, 63.0], [137.058594, 57.0], [139.003098, 64.0], [143.033096, 57.0], [153.019196, 71.0], [161.044098, 69.0], [179.055099, 277.0], [181.048904, 77.0], [195.029007, 145.0], [197.0811, 64.0], [213.039902, 96.0], [223.060501, 421.0], [265.072388, 324.0], [283.082214, 150.0], [307.084412, 59.0], [403.123901, 604.0], [427.121002, 123.0], [445.134094, 119.0], [789.250488, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 448.3585 Da; putative annotation: N/A; putative formula: C27H49N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.383000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:5157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329291", "EXTRACTSCAN": "7752", "SCANS": "7752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-6900202000-db165587617843e37f3b"}, "peaks": [[57.0331, 10.0], [59.012402, 140.0], [61.986801, 45.0], [69.263603, 12.0], [69.266701, 13.0], [71.012398, 78.0], [72.9916, 15.0], [73.028, 15.0], [75.007301, 276.0], [80.963699, 12.0], [85.023399, 15.0], [85.028099, 305.0], [87.007202, 72.0], [89.023003, 41.0], [92.657402, 28.0], [92.663002, 18.0], [95.012497, 78.0], [99.007401, 148.0], [103.002403, 65.0], [108.191399, 10.0], [113.023201, 999.0], [115.002296, 47.0], [117.018303, 107.0], [129.018204, 80.0], [139.002396, 15.0], [149.059799, 277.0], [157.012802, 49.0], [159.339294, 10.0], [175.024399, 234.0], [243.861893, 11.0], [247.391495, 10.0], [432.324707, 14.0], [447.349915, 454.0], [605.367615, 19.0], [623.381226, 484.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 417.1354 Da; putative annotation: N/A; putative formula: C22H20N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:10692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329292", "EXTRACTSCAN": "7753", "SCANS": "7753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4359000000-c9d7d6cc0a5815fda2af"}, "peaks": [[50.3951, 41.0], [56.5369, 46.0], [58.862701, 46.0], [59.7938, 51.0], [63.2542, 52.0], [78.006302, 46.0], [83.050003, 186.0], [83.213898, 62.0], [87.526901, 58.0], [91.112396, 51.0], [94.210602, 63.0], [96.507896, 54.0], [109.0298, 75.0], [115.0765, 85.0], [121.029404, 281.0], [166.057098, 62.0], [169.014801, 58.0], [195.802002, 52.0], [205.086807, 697.0], [206.090805, 200.0], [230.8582, 62.0], [306.928314, 66.0], [327.123596, 999.0], [327.142212, 60.0], [328.127502, 316.0], [364.734589, 61.0], [403.638885, 61.0], [548.445374, 61.0], [704.963684, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 116.0836 Da; putative annotation: N/A; putative formula: C6H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_20LM_BESC-258-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run41:scan:1235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329293", "EXTRACTSCAN": "7754", "SCANS": "7754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3920000000-b78df58eddc464b1fea8"}, "peaks": [[55.0182, 10.0], [59.013199, 58.0], [71.013298, 279.0], [72.992599, 12.0], [73.028999, 97.0], [83.013397, 34.0], [85.029099, 133.0], [87.008499, 13.0], [89.024101, 28.0], [95.013603, 19.0], [99.008598, 54.0], [101.024399, 377.0], [113.024399, 171.0], [121.029503, 999.0], [125.024498, 10.0], [143.035004, 24.0], [159.029907, 63.0], [161.045502, 404.0], [233.082306, 12.0], [277.072388, 52.0], [277.128998, 458.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 670.253 Da; putative annotation: N/A; putative formula: C24H46O21)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329294", "EXTRACTSCAN": "7755", "SCANS": "7755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9710030000-6ecd5ecb508e745753a5"}, "peaks": [[59.012901, 999.0], [62.509602, 141.0], [63.660599, 121.0], [71.013199, 601.0], [73.0289, 292.0], [78.406403, 130.0], [89.023804, 910.0], [101.023903, 762.0], [113.024498, 411.0], [119.034897, 319.0], [146.9673, 141.0], [161.045502, 396.0], [179.056503, 338.0], [190.217697, 139.0], [221.067398, 653.0], [323.124512, 146.0], [331.453613, 150.0], [505.178009, 754.0], [553.299072, 154.0], [586.770508, 159.0], [659.31958, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 358.2173 Da; putative annotation: N/A; putative formula: C21H31N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:7919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329295", "EXTRACTSCAN": "7756", "SCANS": "7756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-0109001000-9fa51b9c67c357abdc02"}, "peaks": [[52.569599, 39.0], [78.101501, 38.0], [93.404198, 37.0], [179.108902, 352.0], [191.110001, 111.0], [245.158997, 74.0], [289.140503, 46.0], [311.205811, 210.0], [313.218811, 701.0], [339.199097, 798.0], [357.209015, 999.0], [357.309113, 27.0], [435.325989, 198.0], [449.757385, 41.0], [489.09671, 40.0], [609.429871, 64.0], [627.44873, 108.0], [653.427429, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 774.5323 Da; putative annotation: N/A; putative formula: C43H74N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1131.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:8359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329296", "EXTRACTSCAN": "7757", "SCANS": "7757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-3b664660b01856f4e395"}, "peaks": [[102.813904, 53.0], [245.157501, 56.0], [278.817902, 55.0], [313.218994, 109.0], [339.197601, 158.0], [357.209595, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 778.5657 Da; putative annotation: N/A; putative formula: C52H70N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1135.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329297", "EXTRACTSCAN": "7758", "SCANS": "7758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-12ce99c840219d743573"}, "peaks": [[56.9207, 65.0], [59.181599, 62.0], [313.217896, 163.0], [324.165894, 64.0], [339.200989, 180.0], [357.209015, 999.0], [414.768707, 63.0], [853.03363, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 684.1899 Da; putative annotation: N/A; putative formula: C36H36N4O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098390_n:scan:128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329298", "EXTRACTSCAN": "7759", "SCANS": "7759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009b-9712000000-6bae0cf6158788e9c371"}, "peaks": [[59.012402, 340.0], [69.864403, 55.0], [71.012299, 303.0], [84.903999, 56.0], [85.964897, 75.0], [87.0075, 79.0], [89.023003, 740.0], [96.958702, 999.0], [96.968201, 144.0], [101.023102, 423.0], [113.022797, 245.0], [119.033798, 227.0], [125.023003, 100.0], [128.034393, 86.0], [131.0336, 86.0], [143.033905, 222.0], [161.044601, 162.0], [178.688004, 77.0], [179.054901, 561.0], [195.0495, 129.0], [221.066696, 279.0], [260.872498, 87.0], [340.847504, 111.0], [358.850098, 88.0], [365.106506, 85.0], [383.11911, 346.0], [545.17572, 114.0], [629.525879, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 216.0042 Da; putative annotation: N/A; putative formula: C5H5N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089739:POOL-_1:scan:4888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329299", "EXTRACTSCAN": "7760", "SCANS": "7760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0509000000-f1326052cd094b0810d5"}, "peaks": [[61.6586, 13.0], [79.957603, 23.0], [119.049797, 30.0], [134.4198, 14.0], [135.944397, 24.0], [182.990494, 21.0], [183.011093, 482.0], [184.020096, 22.0], [184.940598, 14.0], [197.027695, 33.0], [278.372101, 17.0], [325.18399, 999.0], [390.044098, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 499.431 Da; putative annotation: N/A; putative formula: C24H53N9O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "678.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_2c:scan:7361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329300", "EXTRACTSCAN": "7761", "SCANS": "7761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-7931000000-c127e33149e15e41952a"}, "peaks": [[53.774601, 74.0], [59.0126, 931.0], [64.9282, 71.0], [68.304001, 84.0], [71.012604, 777.0], [73.028198, 240.0], [78.957703, 189.0], [85.028198, 112.0], [87.0075, 122.0], [89.023003, 999.0], [97.028198, 127.0], [100.039299, 101.0], [101.023102, 894.0], [112.039101, 298.0], [113.023201, 471.0], [119.0336, 230.0], [126.054703, 72.0], [131.0336, 90.0], [131.229797, 83.0], [137.048798, 72.0], [142.049698, 149.0], [143.033997, 90.0], [147.358597, 79.0], [152.9944, 147.0], [154.049606, 746.0], [161.044098, 322.0], [167.116302, 73.0], [179.054901, 192.0], [190.148697, 85.0], [216.927994, 82.0], [217.182693, 175.0], [221.065201, 103.0], [227.198807, 102.0], [238.889893, 82.0], [241.215897, 347.0], [242.220306, 81.0], [255.231796, 545.0], [256.234985, 96.0], [281.247314, 236.0], [307.27771, 78.0], [323.330994, 202.0], [350.234497, 296.0], [378.265991, 101.0], [383.034912, 80.0], [387.104401, 82.0], [401.245789, 123.0], [424.37851, 241.0], [498.012085, 79.0], [678.4729, 93.0], [678.983276, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 318.2051 Da; putative annotation: N/A; putative formula: C17H34OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-B-CC:scan:5159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329301", "EXTRACTSCAN": "7762", "SCANS": "7762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9630200000-658a02e59a854275ca51"}, "peaks": [[51.177299, 132.0], [51.196098, 115.0], [59.012299, 452.0], [64.321503, 142.0], [65.4897, 159.0], [66.271301, 133.0], [69.017303, 125.0], [71.012199, 659.0], [89.023003, 982.0], [92.109299, 350.0], [101.023102, 577.0], [101.633301, 153.0], [107.730797, 176.0], [113.0233, 462.0], [119.033699, 458.0], [174.478607, 196.0], [179.054993, 227.0], [265.229095, 171.0], [289.202515, 999.0], [354.129486, 154.0], [451.254913, 892.0], [451.688202, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 34:1 (delta mass: 68.2698 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.804000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:OC-1:scan:3439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329302", "EXTRACTSCAN": "7763", "SCANS": "7763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0261110090-21fe111665e7cdf792ab"}, "peaks": [[128.909698, 44.0], [143.966202, 39.0], [146.046097, 44.0], [150.886902, 44.0], [153.517502, 42.0], [169.680405, 38.0], [180.717407, 43.0], [203.5336, 47.0], [207.479004, 48.0], [214.285995, 41.0], [223.597305, 51.0], [223.714005, 42.0], [241.012405, 77.0], [245.054199, 44.0], [255.232498, 96.0], [273.016205, 44.0], [281.247711, 248.0], [295.375092, 43.0], [306.484985, 52.0], [391.224915, 62.0], [399.555115, 47.0], [448.566406, 43.0], [458.157104, 42.0], [487.679504, 41.0], [503.559113, 48.0], [553.279724, 67.0], [591.442383, 51.0], [619.086182, 43.0], [835.536621, 999.0], [867.5896, 50.0], [903.685486, 47.0], [903.743774, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 307.0295 Da; putative annotation: N/A; putative formula: C9H13N3O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3C:scan:4122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329303", "EXTRACTSCAN": "7764", "SCANS": "7764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-8329040000-0939f555a3851205c7f5"}, "peaks": [[51.883301, 18.0], [59.911201, 17.0], [61.655201, 18.0], [62.8941, 35.0], [78.958801, 999.0], [78.961502, 35.0], [79.124702, 19.0], [83.563797, 19.0], [96.969398, 568.0], [104.639503, 17.0], [109.718803, 20.0], [111.019897, 90.0], [112.023102, 24.0], [118.848999, 18.0], [138.979599, 37.0], [142.932602, 19.0], [150.979797, 54.0], [151.982803, 20.0], [158.925201, 345.0], [172.698898, 18.0], [173.462494, 39.0], [175.983398, 24.0], [211.001007, 145.0], [212.004303, 48.0], [241.011597, 50.0], [242.015305, 42.0], [272.956696, 109.0], [273.960297, 66.0], [280.022888, 49.0], [281.025604, 30.0], [306.022186, 35.0], [320.978088, 80.0], [321.982208, 31.0], [323.006195, 25.0], [323.028412, 578.0], [324.031799, 923.0], [384.984314, 63.0], [385.98761, 77.0], [403.998596, 41.0], [438.045685, 21.0], [565.997986, 26.0], [566.050781, 966.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 326.1736 Da; putative annotation: N/A; putative formula: C18H30OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_58NEG:scan:4523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329304", "EXTRACTSCAN": "7765", "SCANS": "7765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4i-5733090000-ba83b47ce0f6c29c5a39"}, "peaks": [[54.559502, 11.0], [55.6716, 11.0], [64.978104, 12.0], [71.013802, 34.0], [75.008698, 35.0], [85.029701, 247.0], [87.008797, 29.0], [91.244904, 11.0], [95.014198, 120.0], [97.478401, 11.0], [99.009102, 91.0], [103.003799, 31.0], [113.024803, 526.0], [114.027901, 17.0], [115.003799, 33.0], [117.0196, 26.0], [129.019608, 14.0], [157.014694, 22.0], [165.056305, 24.0], [171.567398, 11.0], [174.621201, 11.0], [175.025497, 142.0], [181.055603, 11.0], [275.115509, 12.0], [275.130615, 141.0], [293.1409, 200.0], [307.146515, 14.0], [325.167114, 327.0], [325.189087, 17.0], [373.964508, 12.0], [382.861115, 13.0], [398.192596, 13.0], [467.724091, 14.0], [492.300415, 11.0], [501.19989, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 507.3564 Da; putative annotation: N/A; putative formula: C29H49NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329305", "EXTRACTSCAN": "7766", "SCANS": "7766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-8904000000-d2867b47079ab72005b7"}, "peaks": [[55.018002, 12.0], [57.033798, 59.0], [59.010201, 14.0], [59.013, 324.0], [71.009598, 13.0], [71.013199, 265.0], [72.992401, 198.0], [72.996399, 15.0], [73.028801, 75.0], [75.008003, 101.0], [85.028999, 634.0], [86.032204, 20.0], [87.008003, 58.0], [89.023804, 100.0], [92.083, 68.0], [95.013603, 136.0], [96.016701, 11.0], [99.008499, 150.0], [101.0242, 44.0], [103.003502, 123.0], [111.008003, 10.0], [113.024399, 941.0], [114.027802, 34.0], [115.0037, 54.0], [117.0196, 54.0], [129.019501, 50.0], [131.035095, 61.0], [133.014297, 41.0], [157.014297, 10.0], [159.117798, 177.0], [160.121307, 14.0], [175.024796, 235.0], [193.035202, 433.0], [193.052094, 17.0], [194.037201, 13.0], [205.123199, 72.0], [299.19809, 11.0], [381.155609, 999.0], [382.15921, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 293.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S011:scan:9019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329306", "EXTRACTSCAN": "7767", "SCANS": "7767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0920400000-10be23ed71afdfed7322"}, "peaks": [[134.061096, 144.0], [163.042404, 160.0], [165.038696, 375.0], [178.053604, 999.0], [179.053604, 56.0], [279.979614, 104.0], [287.145813, 142.0], [298.054108, 144.0], [299.11731, 72.0], [468.159912, 271.0], [469.112488, 362.0], [470.228485, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 178.0839 Da; putative annotation: N/A; putative formula: C7H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run233:scan:3567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329307", "EXTRACTSCAN": "7768", "SCANS": "7768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9440000000-7ce21a90ee7019087e6a"}, "peaks": [[51.689602, 87.0], [51.723598, 101.0], [54.2216, 91.0], [54.660801, 86.0], [59.013199, 781.0], [69.071899, 93.0], [70.697197, 123.0], [71.013298, 472.0], [73.029099, 163.0], [84.800003, 97.0], [85.029297, 182.0], [89.0242, 236.0], [92.9786, 103.0], [101.024399, 177.0], [113.024902, 129.0], [116.056999, 129.0], [118.067398, 102.0], [118.883499, 117.0], [119.035896, 115.0], [135.066498, 168.0], [158.988297, 174.0], [161.045105, 266.0], [239.681595, 104.0], [245.898605, 139.0], [297.119598, 999.0], [297.937286, 130.0], [326.558899, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_F7_103:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329308", "EXTRACTSCAN": "7769", "SCANS": "7769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9606000000-b58a90963676b485ce67"}, "peaks": [[55.018002, 14.0], [59.012901, 520.0], [71.0131, 330.0], [72.992401, 15.0], [73.028801, 20.0], [85.028999, 42.0], [87.008202, 16.0], [89.024002, 507.0], [95.013397, 12.0], [101.024101, 192.0], [113.024399, 114.0], [119.034798, 179.0], [131.035004, 25.0], [143.034805, 36.0], [149.045593, 14.0], [151.061096, 227.0], [161.045502, 49.0], [179.056, 155.0], [313.114197, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087006:20200208_DOM_SS_SZ_1_neg:scan:80", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329309", "EXTRACTSCAN": "7770", "SCANS": "7770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2934022500-59b015c23976401bdf27"}, "peaks": [[50.41, 95.0], [51.586899, 78.0], [73.471703, 77.0], [89.697701, 80.0], [96.960098, 170.0], [101.927399, 101.0], [105.447304, 101.0], [108.681602, 98.0], [110.910896, 82.0], [113.024002, 162.0], [113.242897, 98.0], [120.242798, 91.0], [150.751907, 88.0], [151.565598, 88.0], [151.576996, 75.0], [151.860504, 113.0], [152.271896, 94.0], [155.453293, 91.0], [161.044998, 231.0], [179.055603, 134.0], [204.746094, 87.0], [206.262802, 173.0], [234.7332, 88.0], [236.791901, 88.0], [238.485306, 100.0], [255.768799, 92.0], [291.362793, 86.0], [323.098206, 93.0], [329.226593, 78.0], [341.108093, 382.0], [341.701385, 97.0], [398.647186, 96.0], [420.638489, 98.0], [503.162415, 406.0], [569.275818, 104.0], [665.220093, 274.0], [688.252075, 93.0], [701.187012, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU035955 Dibenzylamine|N-benzyl-1-phenylmethanamine (delta mass: 179.9645 Da; putative annotation: N/A; putative formula: C4H5O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:5503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329310", "EXTRACTSCAN": "7771", "SCANS": "7771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000y-2910000000-f972a6fa9a03fadf5352"}, "peaks": [[50.407501, 94.0], [50.460999, 87.0], [58.743801, 92.0], [59.302502, 79.0], [70.0588, 88.0], [70.289101, 88.0], [87.342499, 87.0], [92.050499, 341.0], [116.865501, 81.0], [127.094002, 80.0], [179.086899, 430.0], [180.081894, 997.0], [187.757507, 93.0], [192.081802, 920.0], [194.097305, 645.0], [196.112793, 999.0], [208.207199, 306.0], [211.948502, 85.0], [288.959595, 89.0], [301.586487, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 184.083 Da; putative annotation: N/A; putative formula: C10H17O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_1:scan:1557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329311", "EXTRACTSCAN": "7772", "SCANS": "7772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1159-6900000000-fb0a4ffee214994bb8db"}, "peaks": [[52.4869, 57.0], [56.1628, 50.0], [59.013802, 554.0], [61.9883, 660.0], [69.776497, 47.0], [69.780296, 67.0], [71.013496, 108.0], [89.023903, 201.0], [100.040001, 702.0], [101.024101, 360.0], [119.035202, 74.0], [122.132599, 46.0], [127.051003, 109.0], [161.925003, 43.0], [167.015106, 60.0], [183.077301, 999.0], [221.183594, 45.0], [223.580399, 46.0], [257.760193, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 222.0738 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T2-2-E210_IR002_096:scan:4095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329312", "EXTRACTSCAN": "7773", "SCANS": "7773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-9503000000-dcf349f53c68d929ab8d"}, "peaks": [[58.004299, 25.0], [59.012199, 803.0], [71.012199, 685.0], [73.027901, 38.0], [79.929199, 16.0], [80.726196, 17.0], [83.012199, 23.0], [85.028, 82.0], [87.007202, 22.0], [89.022797, 620.0], [95.012199, 42.0], [101.022903, 447.0], [104.814102, 16.0], [113.022903, 273.0], [119.0336, 152.0], [131.0336, 25.0], [143.0336, 44.0], [151.059906, 218.0], [157.354706, 22.0], [161.044098, 28.0], [179.054993, 126.0], [197.619995, 17.0], [215.026993, 18.0], [313.114197, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 506.1654 Da; putative annotation: N/A; putative formula: C15H26N10O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098414_n:scan:831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329313", "EXTRACTSCAN": "7774", "SCANS": "7774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9842011000-21fc495c83380051eb45"}, "peaks": [[59.012299, 584.0], [71.012398, 507.0], [71.737396, 213.0], [75.513702, 209.0], [77.061501, 218.0], [89.023003, 999.0], [105.931999, 229.0], [113.023697, 206.0], [125.023102, 364.0], [129.522507, 221.0], [130.598907, 223.0], [143.437103, 236.0], [149.044403, 370.0], [171.605896, 240.0], [173.519104, 223.0], [196.018494, 257.0], [260.723907, 255.0], [269.017914, 324.0], [277.313293, 238.0], [280.45459, 238.0], [281.899689, 242.0], [309.450287, 223.0], [322.303802, 289.0], [339.787811, 233.0], [501.326385, 330.0], [595.826782, 253.0], [602.943115, 245.0], [613.799072, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 203.0826 Da; putative annotation: N/A; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329314", "EXTRACTSCAN": "7775", "SCANS": "7775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9801000000-d8cd90f07cfb7d2ce9ba"}, "peaks": [[52.578602, 74.0], [54.570202, 82.0], [57.232101, 79.0], [59.012299, 561.0], [68.185402, 87.0], [71.012299, 422.0], [72.9916, 666.0], [73.028, 253.0], [74.639603, 107.0], [84.012398, 175.0], [85.028099, 434.0], [89.022797, 235.0], [91.059502, 90.0], [92.926498, 218.0], [94.923599, 146.0], [101.023003, 280.0], [103.002197, 267.0], [113.023102, 999.0], [114.0233, 154.0], [122.270302, 89.0], [126.3181, 85.0], [130.0802, 83.0], [131.033493, 147.0], [138.021301, 111.0], [144.034393, 87.0], [150.378296, 84.0], [156.033707, 166.0], [186.044601, 158.0], [192.119797, 94.0], [193.034195, 427.0], [252.595901, 100.0], [257.530396, 84.0], [276.076202, 97.0], [309.942596, 95.0], [396.119202, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 234.0873 Da; putative annotation: N/A; putative formula: C9H20N2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:5513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329315", "EXTRACTSCAN": "7776", "SCANS": "7776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-9300000000-65d89a83ca605e697838"}, "peaks": [[50.772999, 120.0], [54.685799, 140.0], [57.0331, 139.0], [59.012402, 539.0], [69.395699, 152.0], [71.012497, 441.0], [72.991997, 159.0], [73.378899, 134.0], [81.273201, 147.0], [84.204002, 136.0], [85.028198, 996.0], [87.007301, 342.0], [91.805, 264.0], [95.012398, 320.0], [96.958801, 578.0], [99.007202, 271.0], [113.022903, 999.0], [129.018005, 153.0], [165.091507, 603.0], [169.382706, 156.0], [233.081802, 506.0], [331.434998, 158.0], [409.128815, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 328.2248 Da; putative annotation: N/A; putative formula: C18H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329316", "EXTRACTSCAN": "7777", "SCANS": "7777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9102100000-a87c995fabe8fb51488f"}, "peaks": [[57.0331, 24.0], [59.012402, 62.0], [68.725098, 10.0], [69.033401, 15.0], [70.996498, 20.0], [71.000099, 15.0], [71.012299, 58.0], [72.991699, 15.0], [74.0233, 40.0], [74.6278, 11.0], [75.389503, 11.0], [75.730003, 11.0], [79.955803, 19.0], [80.813301, 11.0], [83.656403, 11.0], [85.027901, 17.0], [86.607101, 11.0], [89.023102, 999.0], [96.243797, 13.0], [97.0644, 14.0], [101.022903, 40.0], [101.197098, 13.0], [111.079697, 13.0], [122.010597, 10.0], [125.095802, 23.0], [159.709595, 13.0], [161.044296, 18.0], [166.399994, 13.0], [168.267899, 12.0], [171.101898, 23.0], [185.116501, 15.0], [207.939102, 12.0], [225.145294, 13.0], [262.861694, 15.0], [327.217499, 274.0], [343.212891, 20.0], [345.046387, 15.0], [373.2005, 13.0], [387.258209, 32.0], [395.453613, 12.0], [417.190002, 66.0], [417.26651, 110.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 100.0552 Da; putative annotation: N/A; putative formula: C4H9N2O-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:5848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329317", "EXTRACTSCAN": "7778", "SCANS": "7778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-0900000000-aaa2425c45ea2c3712eb"}, "peaks": [[69.577499, 18.0], [69.581596, 20.0], [80.049301, 18.0], [92.049301, 15.0], [109.028099, 21.0], [116.049103, 17.0], [118.028198, 34.0], [118.064903, 34.0], [120.044296, 13.0], [123.0438, 978.0], [134.023697, 14.0], [136.039001, 10.0], [137.0233, 26.0], [149.010605, 38.0], [150.031097, 15.0], [151.038803, 999.0], [152.0466, 90.0], [160.039398, 10.0], [163.026505, 40.0], [164.034195, 623.0], [165.042297, 16.0], [178.049896, 23.0], [250.087799, 11.0], [251.094894, 14.0], [254.082397, 12.0], [269.105408, 129.0], [269.176086, 16.0], [269.212494, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 250.1932 Da; putative annotation: N/A; putative formula: C16H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:12189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329318", "EXTRACTSCAN": "7779", "SCANS": "7779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6922200000-be5c306b3d5859671a37"}, "peaks": [[57.036098, 19.0], [59.016499, 255.0], [59.043201, 39.0], [71.015404, 236.0], [71.046303, 21.0], [75.006897, 177.0], [75.016296, 276.0], [83.017097, 70.0], [85.028198, 106.0], [85.033302, 176.0], [87.007004, 95.0], [89.033401, 48.0], [99.011902, 519.0], [129.020599, 679.0], [131.032806, 234.0], [132.023102, 29.0], [133.015396, 88.0], [135.041504, 119.0], [149.090805, 31.0], [177.036606, 999.0], [187.145706, 349.0], [195.058197, 107.0], [205.155106, 110.0], [249.147202, 321.0], [249.165695, 161.0], [311.223999, 877.0], [427.192902, 659.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Quinolinediol (delta mass: 60.0218 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329319", "EXTRACTSCAN": "7780", "SCANS": "7780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-a8705b561fcbcf0f0b8f"}, "peaks": [[77.043297, 64.0], [90.0392, 12.0], [104.049797, 37.0], [104.058296, 87.0], [118.028297, 226.0], [118.040497, 40.0], [119.033096, 20.0], [131.037903, 196.0], [132.044601, 309.0], [133.030701, 28.0], [144.043594, 184.0], [145.043594, 74.0], [147.031494, 156.0], [148.054596, 30.0], [158.023193, 85.0], [159.0327, 385.0], [160.040894, 999.0], [160.051193, 40.0], [161.040405, 101.0], [161.052505, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 94.0269 Da; putative annotation: N/A; putative formula: C3H2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:18:scan:3021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329320", "EXTRACTSCAN": "7781", "SCANS": "7781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-40700011273fecfc81e8"}, "peaks": [[91.454102, 15.0], [128.051193, 69.0], [130.066803, 66.0], [144.0457, 17.0], [158.060303, 999.0], [181.792603, 18.0], [192.077606, 16.0], [234.077194, 22.0], [240.549606, 20.0], [252.136703, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU091851 tert-Butyl 4-hydroxybenzoate (delta mass: 194.0942 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H3_128:scan:2170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329321", "EXTRACTSCAN": "7782", "SCANS": "7782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-aca1eb5dd03f6c14e293"}, "peaks": [[71.049599, 10.0], [91.018402, 10.0], [92.026398, 47.0], [93.034302, 90.0], [95.013603, 40.0], [102.055801, 31.0], [108.021599, 45.0], [136.016495, 77.0], [137.024399, 47.0], [193.086899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 57.9258 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0178:scan:143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329322", "EXTRACTSCAN": "7783", "SCANS": "7783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap3-4973000000-1a2bc65cb1b124a2aeeb"}, "peaks": [[78.918602, 43.0], [78.958603, 16.0], [80.916603, 91.0], [80.964897, 50.0], [92.927803, 51.0], [94.919502, 14.0], [94.925003, 186.0], [94.980202, 12.0], [96.922096, 53.0], [96.960098, 231.0], [96.969398, 60.0], [130.889206, 16.0], [136.877396, 54.0], [138.875504, 588.0], [138.885895, 11.0], [138.920197, 12.0], [138.970505, 32.0], [140.872696, 463.0], [140.917999, 40.0], [152.884201, 20.0], [154.906494, 84.0], [154.927002, 12.0], [156.903305, 24.0], [164.985901, 24.0], [168.981506, 32.0], [190.963394, 35.0], [196.833694, 58.0], [198.831406, 110.0], [198.992004, 27.0], [200.828506, 21.0], [200.846497, 17.0], [200.9897, 27.0], [212.841507, 18.0], [212.865097, 62.0], [214.833405, 55.0], [214.861298, 48.0], [220.973907, 15.0], [225.007401, 76.0], [250.985001, 11.0], [256.790405, 19.0], [258.786987, 18.0], [258.812012, 31.0], [259.012787, 999.0], [316.973389, 41.0], [317.016815, 17.0], [317.054901, 578.0], [317.137604, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 189.0805 Da; putative annotation: N/A; putative formula: C10H12N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329323", "EXTRACTSCAN": "7784", "SCANS": "7784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8629000000-7bea76a63148d2b2e744"}, "peaks": [[50.427399, 73.0], [59.014099, 351.0], [64.124901, 57.0], [71.014297, 113.0], [72.828796, 59.0], [72.872002, 60.0], [89.025002, 184.0], [101.0252, 167.0], [113.025299, 86.0], [119.0355, 100.0], [159.844604, 54.0], [188.072403, 200.0], [198.037903, 68.0], [206.083603, 192.0], [295.823395, 60.0], [368.136993, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 224.1802 Da; putative annotation: N/A; putative formula: C13H25N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:10495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329324", "EXTRACTSCAN": "7785", "SCANS": "7785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0309-9510300000-9a69c5f94036f37895be"}, "peaks": [[57.0341, 104.0], [59.013401, 493.0], [71.013397, 350.0], [72.992699, 286.0], [73.0289, 117.0], [73.032997, 29.0], [75.008301, 453.0], [85.028999, 469.0], [87.008301, 257.0], [89.023903, 202.0], [95.013298, 91.0], [99.008301, 95.0], [99.531097, 24.0], [100.933701, 31.0], [101.023903, 103.0], [103.003304, 122.0], [113.023903, 695.0], [113.060402, 30.0], [115.003403, 40.0], [116.011299, 49.0], [116.9282, 43.0], [117.018799, 55.0], [126.612602, 27.0], [129.019501, 49.0], [131.034607, 61.0], [133.014694, 43.0], [141.4534, 30.0], [157.014008, 80.0], [175.024506, 115.0], [178.285797, 35.0], [193.035004, 157.0], [197.991196, 29.0], [223.169601, 32.0], [241.180405, 338.0], [281.247711, 81.0], [315.281311, 28.0], [417.213196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 9.949 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329325", "EXTRACTSCAN": "7786", "SCANS": "7786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056v-9400000000-7bf425af9c095a89bd4b"}, "peaks": [[55.017502, 18.0], [57.033199, 76.0], [58.154598, 14.0], [59.012501, 673.0], [59.0154, 33.0], [71.012398, 259.0], [71.015999, 29.0], [72.007599, 15.0], [72.9916, 330.0], [73.028, 115.0], [75.007301, 999.0], [76.010696, 32.0], [78.957603, 60.0], [79.955803, 29.0], [83.012001, 19.0], [85.028, 249.0], [87.007202, 126.0], [89.022903, 216.0], [92.926498, 687.0], [94.923599, 404.0], [95.012398, 30.0], [96.920799, 56.0], [96.958603, 43.0], [96.9683, 38.0], [99.007401, 130.0], [101.023102, 120.0], [103.002098, 66.0], [111.006897, 16.0], [113.023003, 188.0], [114.018097, 18.0], [114.026398, 18.0], [119.033997, 31.0], [124.005997, 224.0], [124.989899, 28.0], [129.017899, 229.0], [130.020996, 16.0], [137.034698, 18.0], [141.018097, 30.0], [145.060806, 19.0], [154.061096, 261.0], [154.914703, 16.0], [159.028702, 39.0], [163.221893, 16.0], [165.039703, 24.0], [168.076706, 17.0], [177.039597, 87.0], [193.035095, 25.0], [195.050201, 614.0], [195.418106, 16.0], [196.053894, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 71.9846 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:1347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329326", "EXTRACTSCAN": "7787", "SCANS": "7787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0690000000-db3eab7f9d4d6eab7d07"}, "peaks": [[65.002701, 21.0], [97.029297, 16.0], [120.996498, 98.0], [123.0093, 12.0], [124.016602, 195.0], [139.039993, 36.0], [152.011597, 507.0], [165.019394, 47.0], [173.060806, 43.0], [184.001099, 11.0], [209.061401, 13.0], [210.068802, 94.0], [237.056, 39.0], [238.063904, 124.0], [253.087204, 82.0], [256.074005, 17.0], [270.053314, 13.0], [271.097809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 162.0512 Da; putative annotation: myo-Inositol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329327", "EXTRACTSCAN": "7788", "SCANS": "7788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5920000000-cd32949cd3cfdaccbf28"}, "peaks": [[59.013, 160.0], [59.013401, 257.0], [59.013901, 285.0], [59.014301, 198.0], [71.012901, 210.0], [71.013496, 325.0], [71.014, 328.0], [71.014603, 214.0], [87.008202, 181.0], [87.009003, 189.0], [87.009697, 125.0], [89.022202, 243.0], [89.023003, 534.0], [89.023804, 848.0], [89.024597, 899.0], [89.025398, 602.0], [89.026199, 309.0], [101.021896, 149.0], [101.022797, 303.0], [101.023804, 467.0], [101.024696, 465.0], [101.025703, 300.0], [101.026703, 146.0], [113.022003, 127.0], [113.023201, 223.0], [113.0243, 297.0], [113.025398, 240.0], [113.026604, 142.0], [119.0336, 197.0], [119.034897, 255.0], [119.036102, 198.0], [143.033005, 144.0], [143.034607, 195.0], [143.036301, 158.0], [161.041107, 175.0], [161.043106, 324.0], [161.044998, 459.0], [161.046906, 399.0], [161.048904, 243.0], [179.051102, 395.0], [179.053299, 718.0], [179.055603, 999.0], [179.057907, 847.0], [179.060196, 512.0], [179.062393, 203.0], [221.060394, 285.0], [221.063507, 484.0], [221.066605, 613.0], [221.069702, 467.0], [221.0728, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 176.0696 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep1:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329328", "EXTRACTSCAN": "7789", "SCANS": "7789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9712030000-ff7bdf71fddfeb5b52b8"}, "peaks": [[53.153301, 73.0], [59.012901, 242.0], [71.012802, 425.0], [73.028603, 117.0], [78.958099, 285.0], [79.344902, 79.0], [83.012703, 90.0], [85.028603, 169.0], [87.007797, 142.0], [89.023598, 598.0], [96.959198, 253.0], [96.969002, 102.0], [101.023598, 392.0], [104.188301, 80.0], [109.242996, 75.0], [109.746101, 68.0], [113.023804, 380.0], [119.034302, 266.0], [130.665695, 88.0], [136.882996, 80.0], [143.034607, 144.0], [157.813004, 77.0], [161.0448, 181.0], [179.055496, 184.0], [193.070908, 248.0], [219.1745, 300.0], [240.888199, 86.0], [303.36731, 375.0], [355.125214, 351.0], [517.065918, 82.0], [517.180115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 266.0759 Da; putative annotation: P-CRESOL GLUCURONIDE; putative formula: C13H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:6342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329329", "EXTRACTSCAN": "7790", "SCANS": "7790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1009-6930000000-ea2d6c9b4ca6a349cb7e"}, "peaks": [[55.017502, 42.0], [57.033199, 79.0], [59.012402, 999.0], [63.850498, 17.0], [71.012299, 132.0], [72.634903, 16.0], [78.158997, 21.0], [79.955399, 19.0], [80.7817, 23.0], [82.028198, 23.0], [83.012497, 81.0], [85.027901, 345.0], [89.022797, 283.0], [95.0121, 34.0], [96.958702, 39.0], [100.038696, 933.0], [101.022697, 573.0], [107.048698, 206.0], [110.974098, 25.0], [113.022797, 252.0], [113.914803, 21.0], [115.919502, 41.0], [117.057198, 19.0], [119.033203, 374.0], [127.680901, 18.0], [130.480804, 21.0], [130.942703, 23.0], [131.070099, 60.0], [141.015305, 50.0], [142.049103, 47.0], [148.420303, 19.0], [156.700806, 19.0], [157.013, 55.0], [160.059906, 59.0], [208.800507, 20.0], [213.090302, 37.0], [214.094894, 66.0], [219.779404, 43.0], [219.804092, 42.0], [220.0802, 24.0], [234.153702, 20.0], [243.102005, 88.0], [244.104004, 146.0], [265.069885, 660.0], [268.050201, 21.0], [322.117004, 61.0], [373.894897, 18.0], [470.112701, 21.0], [486.111115, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 512.2625 Da; putative annotation: (2S,3R,5S,9R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0,?.0?,?]hexadecane-5-carboxylic acid; putative formula: C26H40O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:3893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329330", "EXTRACTSCAN": "7791", "SCANS": "7791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-9625100000-0981c77d367cc36d7a90"}, "peaks": [[58.7104, 289.0], [59.012798, 999.0], [67.584503, 269.0], [71.012802, 977.0], [89.023399, 801.0], [90.437897, 298.0], [101.0233, 851.0], [113.023102, 425.0], [137.122803, 293.0], [143.034302, 515.0], [161.042404, 248.0], [175.206406, 302.0], [235.082596, 308.0], [247.170303, 832.0], [303.134094, 546.0], [303.170288, 647.0], [387.268799, 293.0], [397.133911, 845.0], [415.144104, 332.0], [449.255096, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 166.0266 Da; putative annotation: DIHYDROXYMANDELIC ACID; putative formula: C8H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329331", "EXTRACTSCAN": "7792", "SCANS": "7792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-2900000000-06dd147f067e19fe9225"}, "peaks": [[57.034302, 12.0], [59.013599, 59.0], [71.013802, 38.0], [72.993103, 16.0], [75.008499, 44.0], [85.029503, 166.0], [87.008598, 36.0], [89.024101, 20.0], [92.063599, 19.0], [93.034302, 11.0], [95.014, 49.0], [99.008698, 80.0], [103.003502, 51.0], [113.016197, 12.0], [113.0243, 517.0], [113.032402, 13.0], [115.003998, 18.0], [117.018997, 37.0], [121.029404, 74.0], [129.019104, 33.0], [139.039902, 31.0], [157.014099, 15.0], [163.003693, 19.0], [165.019196, 999.0], [165.067001, 11.0], [166.044296, 12.0], [175.024704, 93.0], [183.029694, 10.0], [297.096985, 38.0], [341.051208, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 226.157 Da; putative annotation: N/A; putative formula: C13H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329332", "EXTRACTSCAN": "7793", "SCANS": "7793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4930000000-3bbc54719e1ad3069739"}, "peaks": [[50.680199, 26.0], [57.339199, 28.0], [59.0135, 107.0], [65.431702, 28.0], [71.013496, 127.0], [72.992897, 46.0], [75.008598, 84.0], [83.005898, 31.0], [85.029404, 296.0], [89.024399, 67.0], [92.064003, 47.0], [95.013702, 77.0], [99.008499, 140.0], [103.003601, 94.0], [113.024399, 999.0], [113.032501, 46.0], [115.003304, 38.0], [117.019302, 65.0], [128.344406, 35.0], [129.018997, 47.0], [157.014404, 39.0], [175.024399, 293.0], [178.050903, 35.0], [181.160294, 194.0], [193.035202, 256.0], [197.880997, 41.0], [225.149597, 904.0], [333.217194, 166.0], [401.203705, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 796.389 Da; putative annotation: N/A; putative formula: C54H48N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329333", "EXTRACTSCAN": "7794", "SCANS": "7794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nos-2932000000-3c63f30ee6207acd305c"}, "peaks": [[71.012497, 117.0], [72.991798, 29.0], [73.028198, 65.0], [83.012299, 12.0], [85.028099, 40.0], [87.007202, 28.0], [89.023003, 208.0], [99.0075, 32.0], [101.023102, 525.0], [103.038696, 208.0], [113.023102, 31.0], [115.038696, 34.0], [119.033798, 170.0], [127.038803, 20.0], [131.033707, 83.0], [143.033798, 164.0], [145.049301, 56.0], [163.060196, 999.0], [205.071198, 404.0], [247.082108, 539.0], [248.085907, 11.0], [265.092194, 26.0], [295.104614, 25.0], [307.103699, 188.0], [325.114014, 503.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384863-01![(E)-3-[4-[1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxypropan-2-yl]oxy-3,5-dimethoxyphenyl]prop-2-enyl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 698.2278 Da; putative annotation: N/A; putative formula: C42H30N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1395.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_RE4_01_2993:scan:377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329334", "EXTRACTSCAN": "7795", "SCANS": "7795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0900002000-8be72aa6d872cc74b021"}, "peaks": [[117.036102, 74.0], [117.824097, 11.0], [119.050697, 452.0], [121.031197, 44.0], [145.031693, 266.0], [146.035904, 46.0], [162.034698, 31.0], [163.040298, 999.0], [164.046799, 14.0], [177.055893, 12.0], [178.063202, 16.0], [193.049103, 11.0], [206.995697, 12.0], [334.994812, 12.0], [363.0737, 14.0], [550.599915, 11.0], [551.197083, 29.0], [552.192871, 17.0], [697.228394, 412.0], [698.231079, 144.0], [699.250916, 11.0], [700.240723, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 304.1517 Da; putative annotation: N/A; putative formula: C14H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329335", "EXTRACTSCAN": "7796", "SCANS": "7796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5900200000-78bb09d17b215c123b1c"}, "peaks": [[55.018101, 48.0], [59.013199, 452.0], [71.013298, 498.0], [72.992798, 45.0], [73.028999, 100.0], [82.1689, 49.0], [85.029099, 214.0], [87.008797, 55.0], [89.0242, 344.0], [93.034599, 52.0], [99.008698, 59.0], [101.024399, 402.0], [101.566704, 45.0], [109.029602, 118.0], [111.045197, 147.0], [113.024399, 155.0], [119.034897, 82.0], [121.029503, 353.0], [123.045197, 999.0], [131.035004, 50.0], [161.045395, 151.0], [179.056107, 355.0], [192.7061, 45.0], [194.078003, 40.0], [221.066193, 114.0], [311.128113, 47.0], [423.187012, 779.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Threonic acid from NIST14 (delta mass: 164.0686 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081290:F_9H_Campy_60stepped_1E5_Top5:scan:2518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329336", "EXTRACTSCAN": "7797", "SCANS": "7797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9600000000-25a90056a0c3d9292256"}, "peaks": [[59.012901, 17.0], [59.0131, 21.0], [59.013302, 18.0], [71.012497, 18.0], [71.012802, 45.0], [71.013, 75.0], [71.013298, 87.0], [71.013603, 61.0], [71.013901, 33.0], [72.9916, 25.0], [72.991898, 83.0], [72.992203, 157.0], [72.9925, 228.0], [72.992798, 203.0], [72.993103, 124.0], [72.993401, 51.0], [75.0065, 22.0], [75.006798, 31.0], [75.007202, 94.0], [75.0075, 320.0], [75.007797, 650.0], [75.008102, 999.0], [75.0084, 985.0], [75.008698, 630.0], [75.009003, 298.0], [75.0093, 80.0], [75.009598, 22.0], [75.009903, 18.0], [75.010498, 16.0], [89.023102, 27.0], [89.023499, 55.0], [89.023903, 84.0], [89.0243, 79.0], [89.024696, 48.0], [89.025101, 20.0], [117.018501, 25.0], [117.019096, 39.0], [117.019699, 36.0], [117.020302, 22.0], [135.025406, 12.0], [135.026199, 20.0], [135.026901, 42.0], [135.027603, 131.0], [135.028397, 403.0], [135.029099, 719.0], [135.029907, 988.0], [135.030594, 823.0], [135.031403, 492.0], [135.032104, 183.0], [135.032898, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 280.1672 Da; putative annotation: N/A; putative formula: C16H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SIR24a:scan:7311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329337", "EXTRACTSCAN": "7798", "SCANS": "7798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-9611000000-7f0302bf5790ee532a99"}, "peaks": [[50.747501, 116.0], [55.898899, 100.0], [59.012199, 999.0], [71.012199, 376.0], [72.303802, 99.0], [78.667397, 100.0], [80.530899, 100.0], [85.027702, 172.0], [87.007401, 114.0], [89.022903, 136.0], [92.187103, 229.0], [92.193298, 343.0], [96.958504, 340.0], [99.472702, 128.0], [101.022499, 248.0], [107.6539, 127.0], [109.963799, 123.0], [130.429596, 117.0], [130.918396, 117.0], [137.023697, 251.0], [143.0448, 152.0], [157.698807, 136.0], [160.016098, 130.0], [175.039307, 242.0], [177.032806, 227.0], [185.036896, 249.0], [195.069107, 200.0], [216.413101, 128.0], [249.062698, 165.0], [286.747589, 124.0], [301.388885, 131.0], [327.404907, 124.0], [348.027191, 136.0], [450.898499, 152.0], [475.279907, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 212.0461 Da; putative annotation: N/A; putative formula: C7H9N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_03:scan:3165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329338", "EXTRACTSCAN": "7799", "SCANS": "7799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7690000000-d4f5e6cf7875f326726b"}, "peaks": [[53.5275, 14.0], [57.033199, 26.0], [59.012299, 145.0], [60.3125, 15.0], [71.012199, 64.0], [75.007202, 81.0], [85.027901, 266.0], [87.007202, 22.0], [93.902496, 17.0], [95.011902, 127.0], [99.007202, 110.0], [108.051102, 14.0], [113.014503, 27.0], [113.022797, 507.0], [115.001503, 18.0], [117.017601, 29.0], [175.023804, 106.0], [183.111694, 19.0], [186.463501, 15.0], [202.752701, 20.0], [211.038803, 999.0], [268.799286, 19.0], [387.067108, 23.0], [387.201294, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 690.2251 Da; putative annotation: N/A; putative formula: C29H46N4O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329339", "EXTRACTSCAN": "7800", "SCANS": "7800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-4912030000-0c3167374214e87b2738"}, "peaks": [[59.012901, 304.0], [60.4272, 201.0], [71.012901, 434.0], [73.028603, 198.0], [86.428596, 185.0], [89.023399, 550.0], [101.023499, 533.0], [113.023399, 556.0], [128.034103, 325.0], [131.034103, 883.0], [149.044998, 453.0], [161.044693, 470.0], [179.056198, 246.0], [221.065903, 234.0], [263.077789, 254.0], [276.748901, 190.0], [303.138611, 234.0], [311.113403, 204.0], [324.921906, 199.0], [334.024109, 205.0], [395.12149, 300.0], [467.141815, 339.0], [527.162781, 999.0], [587.184875, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 304.0941 Da; putative annotation: N/A; putative formula: C12H24N2O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Q:scan:693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329340", "EXTRACTSCAN": "7801", "SCANS": "7801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-7926000000-2b1a403b7660908b98ba"}, "peaks": [[57.033901, 27.0], [59.0131, 149.0], [71.013199, 116.0], [74.0242, 146.0], [75.0084, 69.0], [85.028999, 307.0], [87.008598, 51.0], [89.024002, 16.0], [95.013298, 133.0], [97.028999, 95.0], [99.008202, 131.0], [103.003998, 60.0], [113.0243, 662.0], [115.003899, 19.0], [117.019501, 48.0], [125.024696, 15.0], [129.019608, 44.0], [129.044601, 11.0], [137.024399, 199.0], [138.032898, 13.0], [139.040207, 20.0], [157.012604, 13.0], [161.023697, 13.0], [163.041, 15.0], [165.019897, 46.0], [166.027405, 16.0], [175.0242, 101.0], [179.036102, 26.0], [192.067001, 109.0], [202.063995, 16.0], [217.087601, 48.0], [219.067596, 75.0], [220.073593, 21.0], [235.098495, 22.0], [244.075394, 75.0], [259.098511, 69.0], [263.996307, 23.0], [285.077515, 61.0], [303.087311, 999.0], [304.093109, 66.0], [352.899597, 12.0], [479.118988, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 322.0452 Da; putative annotation: N/A; putative formula: C22H10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Q:scan:798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329341", "EXTRACTSCAN": "7802", "SCANS": "7802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-6971000000-df6acd1cdda299b5ace4"}, "peaks": [[57.033699, 33.0], [59.013, 137.0], [71.0131, 57.0], [72.9925, 13.0], [75.008102, 61.0], [85.028999, 355.0], [87.008102, 21.0], [89.023903, 11.0], [95.013496, 143.0], [99.008499, 100.0], [103.003403, 62.0], [113.024399, 882.0], [115.003601, 27.0], [117.019501, 31.0], [129.019394, 26.0], [174.955994, 40.0], [175.024796, 263.0], [253.050598, 999.0], [254.053894, 54.0], [265.105286, 79.0], [287.035095, 39.0], [315.029694, 132.0], [383.017609, 29.0], [429.082611, 70.0], [429.214203, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 316.1882 Da; putative annotation: N/A; putative formula: C16H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329342", "EXTRACTSCAN": "7803", "SCANS": "7803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9401400000-c398303650c86d7ad12c"}, "peaks": [[55.017601, 76.0], [57.032902, 57.0], [59.012501, 619.0], [69.403603, 286.0], [71.012497, 554.0], [73.028, 187.0], [85.028198, 238.0], [86.670502, 47.0], [89.023003, 285.0], [96.777802, 107.0], [99.007401, 200.0], [101.022903, 342.0], [110.859001, 46.0], [113.022903, 106.0], [119.033501, 88.0], [131.032898, 73.0], [131.258606, 53.0], [149.044006, 169.0], [161.044907, 116.0], [182.222, 54.0], [185.116806, 209.0], [191.054001, 61.0], [269.716888, 52.0], [315.998199, 52.0], [333.190887, 361.0], [371.038788, 54.0], [435.136292, 62.0], [450.158813, 56.0], [463.937103, 53.0], [465.178986, 77.0], [465.23349, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381023-01_C48H74O22_(2E)-6-({4-O-[(2E)-6-({6-O-[(2E)-6-(beta-D-Glucopyranosyloxy)-2,6-dimethyl-2,7-octadienoyl]-beta-D-glucopyranosyl}oxy)-2,6-dimethyl-2,7-octadienoyl]-beta-D-glucopyranosyl}oxy)-2,6-dimethyl-2,7-octadienoic acid (delta mass: 512.2592 Da; putative annotation: N/A; putative formula: C32H37N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1513.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_RC9_01_8272:scan:347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329343", "EXTRACTSCAN": "7804", "SCANS": "7804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0603031090-b4b07b5d0276ddccbb6d"}, "peaks": [[89.024101, 33.0], [101.025597, 57.0], [113.024002, 86.0], [119.036003, 68.0], [121.103699, 42.0], [127.075996, 39.0], [139.112793, 92.0], [155.071899, 17.0], [161.044998, 93.0], [165.091599, 75.0], [167.107407, 40.0], [179.056793, 37.0], [183.102997, 326.0], [184.104004, 15.0], [197.117996, 17.0], [207.102402, 13.0], [225.113205, 48.0], [301.170105, 18.0], [327.144409, 157.0], [328.145691, 11.0], [345.154602, 348.0], [346.161407, 40.0], [387.167999, 23.0], [493.247803, 27.0], [511.256714, 478.0], [512.26001, 69.0], [535.247009, 11.0], [655.299683, 63.0], [656.297607, 23.0], [673.309326, 68.0], [674.310913, 14.0], [821.388306, 29.0], [822.400696, 14.0], [839.409485, 999.0], [840.410278, 335.0], [841.415283, 70.0], [881.417786, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-O-(2-Methylpropanoyl)-.alpha.-D-glucopyranosyl .alpha.-D-glucopyranoside (delta mass: 824.3259 Da; putative annotation: N/A; putative formula: C46H53N2O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1235.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_GG6_01_8242:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329344", "EXTRACTSCAN": "7805", "SCANS": "7805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-3308900000-b251abc6f8ab9aac2d1e"}, "peaks": [[87.013397, 18.0], [87.045502, 439.0], [97.0308, 28.0], [99.006699, 17.0], [101.024696, 93.0], [109.024902, 25.0], [119.034103, 31.0], [139.030502, 30.0], [143.033295, 66.0], [149.044693, 42.0], [151.496994, 14.0], [152.085098, 38.0], [161.048004, 47.0], [180.059097, 58.0], [191.0578, 29.0], [195.778107, 14.0], [212.324203, 10.0], [239.097702, 19.0], [243.042007, 24.0], [268.123596, 17.0], [283.089111, 22.0], [302.07431, 11.0], [302.142609, 28.0], [305.105896, 14.0], [317.040802, 19.0], [323.095001, 783.0], [324.101013, 72.0], [341.110596, 88.0], [342.11319, 17.0], [363.093414, 15.0], [380.184113, 17.0], [393.141388, 39.0], [410.175507, 31.0], [411.148712, 999.0], [412.154907, 85.0], [433.623688, 11.0], [456.944214, 28.0], [481.192413, 14.0], [492.874298, 33.0], [520.10022, 25.0], [571.214172, 13.0], [699.11731, 20.0], [820.312927, 19.0], [823.298828, 59.0], [824.31543, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 85.0165 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T2-1-E220_IR002_057:scan:2478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329345", "EXTRACTSCAN": "7806", "SCANS": "7806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9000000000-2fdbea34b1f701f2b395"}, "peaks": [[51.918499, 18.0], [53.642399, 12.0], [58.545502, 14.0], [59.012299, 155.0], [71.0121, 119.0], [71.745796, 13.0], [72.402397, 15.0], [75.259399, 12.0], [84.007401, 999.0], [85.027802, 21.0], [89.022903, 102.0], [113.022499, 64.0], [121.863197, 14.0], [126.674103, 18.0], [178.943497, 22.0], [240.685593, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 76.0164 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C6_Hand_swab_Peach_Peach2:scan:1444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329346", "EXTRACTSCAN": "7807", "SCANS": "7807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9404000000-f57379e447e1d7326fe9"}, "peaks": [[59.013199, 891.0], [61.987499, 166.0], [68.994904, 126.0], [71.013199, 680.0], [72.992401, 391.0], [75.008301, 744.0], [76.872498, 76.0], [83.050102, 731.0], [87.008301, 95.0], [89.024101, 751.0], [93.814301, 77.0], [95.050301, 86.0], [101.0243, 212.0], [112.985802, 332.0], [113.024597, 122.0], [119.034798, 125.0], [119.6147, 89.0], [121.030602, 121.0], [137.024994, 103.0], [141.472595, 87.0], [143.1082, 94.0], [151.040894, 103.0], [156.312698, 87.0], [161.024994, 97.0], [179.055405, 98.0], [184.601105, 87.0], [189.092194, 400.0], [197.046997, 116.0], [222.168396, 97.0], [228.632004, 82.0], [295.133209, 117.0], [311.094513, 97.0], [314.119385, 372.0], [325.147705, 310.0], [329.136993, 999.0], [341.105286, 116.0], [341.141205, 508.0], [401.162415, 161.0], [401.307312, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 502.0552 Da; putative annotation: N/A; putative formula: C20H18N6O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329347", "EXTRACTSCAN": "7808", "SCANS": "7808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9800000000-aa52206e901ab3c38a03"}, "peaks": [[41.000801, 14.0], [44.998299, 28.0], [58.001701, 28.0], [59.0121, 528.0], [69.029198, 56.0], [70.801201, 14.0], [71.011902, 649.0], [72.8078, 28.0], [73.027397, 707.0], [75.170998, 14.0], [79.0158, 28.0], [81.034798, 70.0], [83.010101, 103.0], [84.0196, 14.0], [85.0261, 112.0], [87.007301, 79.0], [89.021896, 999.0], [91.068901, 14.0], [95.013397, 28.0], [97.025398, 444.0], [99.003899, 28.0], [100.721397, 14.0], [101.022102, 816.0], [107.033096, 28.0], [113.020599, 317.0], [115.037498, 70.0], [119.031403, 197.0], [125.021896, 70.0], [129.019501, 28.0], [131.032303, 70.0], [133.049301, 14.0], [141.022507, 28.0], [143.032394, 175.0], [147.029907, 28.0], [149.042496, 42.0], [159.028595, 139.0], [160.552795, 14.0], [161.044693, 984.0], [177.039307, 42.0], [179.053299, 578.0], [189.0448, 28.0], [221.075195, 42.0], [225.065399, 28.0], [261.068298, 28.0], [263.079498, 56.0], [279.075806, 28.0], [281.096191, 42.0], [309.080597, 42.0], [339.093689, 85.0], [341.112701, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3,7-Dimethylocta-2,6-dien-1-yl 6-O-.alpha.-L-arabinofuranosyl-.beta.-D-glucopyranoside (delta mass: 84.0206 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:10813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329348", "EXTRACTSCAN": "7809", "SCANS": "7809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-7900000000-f9684f2c3c2ddeda85cb"}, "peaks": [[50.469101, 17.0], [56.804699, 18.0], [58.354801, 18.0], [59.011799, 32.0], [59.013199, 539.0], [64.847397, 22.0], [65.162201, 23.0], [67.775299, 21.0], [71.013397, 536.0], [73.028999, 83.0], [80.1698, 21.0], [83.2342, 20.0], [85.029099, 68.0], [89.024101, 999.0], [91.913498, 58.0], [94.652199, 20.0], [101.0243, 523.0], [101.222099, 22.0], [109.078598, 23.0], [112.985703, 70.0], [113.024399, 288.0], [115.076302, 31.0], [119.035004, 324.0], [128.533295, 23.0], [129.019608, 38.0], [131.034897, 435.0], [143.034897, 72.0], [149.045395, 313.0], [161.045303, 108.0], [163.039993, 72.0], [174.955795, 51.0], [179.056107, 147.0], [190.929001, 29.0], [191.056, 234.0], [192.059601, 29.0], [209.117905, 31.0], [229.873901, 27.0], [269.139587, 99.0], [284.031799, 33.0], [285.03949, 30.0], [307.134003, 68.0], [353.196899, 76.0], [380.061493, 28.0], [426.854309, 29.0], [446.341095, 27.0], [464.906403, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 370.019 Da; putative annotation: N/A; putative formula: C16H18O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329349", "EXTRACTSCAN": "7810", "SCANS": "7810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-cdc1cf7cf8e178288858"}, "peaks": [[74.024101, 56.0], [84.044998, 17.0], [98.0242, 16.0], [104.035004, 30.0], [116.035004, 184.0], [146.045502, 999.0], [173.463104, 33.0], [331.054504, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 237.0842 Da; putative annotation: N/A; putative formula: C12H17NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329350", "EXTRACTSCAN": "7811", "SCANS": "7811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kw0-4900000000-18b6ee137ba52fe0b9da"}, "peaks": [[59.013199, 489.0], [60.1609, 42.0], [61.023201, 43.0], [66.0457, 43.0], [71.013199, 384.0], [72.992599, 45.0], [73.0289, 165.0], [75.008202, 660.0], [78.649101, 46.0], [82.683403, 42.0], [85.028999, 75.0], [87.0084, 247.0], [88.987602, 81.0], [89.024002, 999.0], [92.223999, 46.0], [95.7314, 44.0], [96.959602, 53.0], [97.029297, 72.0], [101.0242, 962.0], [102.293503, 40.0], [103.235497, 45.0], [105.019096, 652.0], [110.985298, 75.0], [113.0243, 323.0], [118.050797, 901.0], [119.034798, 374.0], [119.054001, 58.0], [125.0242, 66.0], [129.019302, 121.0], [131.035095, 97.0], [135.0298, 760.0], [143.034698, 191.0], [161.045502, 204.0], [165.040298, 82.0], [179.056, 475.0], [180.746399, 54.0], [190.071594, 379.0], [191.055893, 569.0], [191.075195, 71.0], [192.059601, 136.0], [199.382904, 51.0], [202.2435, 47.0], [207.050903, 171.0], [209.679199, 44.0], [221.066803, 124.0], [237.061493, 73.0], [249.534103, 49.0], [267.072205, 53.0], [280.103607, 78.0], [389.183197, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 412.1206 Da; putative annotation: N/A; putative formula: C20H20N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El15644_7:scan:4915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329351", "EXTRACTSCAN": "7812", "SCANS": "7812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5920330000-938d44c9bea70d591c40"}, "peaks": [[53.904999, 25.0], [55.905998, 26.0], [55.908798, 23.0], [59.012699, 418.0], [71.012703, 311.0], [73.028397, 175.0], [83.012802, 56.0], [83.9841, 22.0], [85.028603, 47.0], [87.007698, 256.0], [89.023201, 582.0], [95.013, 28.0], [97.028503, 73.0], [101.0233, 795.0], [104.909401, 21.0], [112.984497, 55.0], [113.0233, 446.0], [115.039001, 41.0], [119.033897, 121.0], [125.023598, 71.0], [128.034393, 49.0], [131.034195, 77.0], [143.033798, 265.0], [149.044495, 100.0], [153.840698, 21.0], [155.034103, 24.0], [161.044495, 663.0], [161.059494, 40.0], [176.886703, 22.0], [179.054993, 432.0], [203.054901, 204.0], [217.726196, 62.0], [221.065796, 481.0], [245.067795, 30.0], [263.076813, 234.0], [290.089996, 23.0], [302.599792, 25.0], [323.098114, 85.0], [341.1091, 65.0], [383.119507, 33.0], [409.230194, 22.0], [425.129211, 71.0], [485.0672, 29.0], [485.149811, 999.0], [486.150909, 96.0], [503.160004, 758.0], [504.165497, 62.0], [545.17157, 358.0], [546.174683, 59.0], [555.935486, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 362.2823 Da; putative annotation: N/A; putative formula: C23H38O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_28:scan:3171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329352", "EXTRACTSCAN": "7813", "SCANS": "7813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6903030000-0f52eb63efd5a87a1269"}, "peaks": [[57.033501, 16.0], [59.012798, 141.0], [59.6996, 18.0], [71.012802, 130.0], [72.991997, 21.0], [73.028297, 19.0], [75.007698, 135.0], [83.012398, 12.0], [85.028397, 345.0], [87.007698, 61.0], [89.023399, 68.0], [95.012802, 120.0], [99.000702, 13.0], [99.007599, 155.0], [99.044197, 14.0], [101.0233, 49.0], [103.002602, 68.0], [103.039101, 26.0], [111.007896, 18.0], [112.984497, 39.0], [112.998398, 11.0], [113.0233, 999.0], [113.043297, 18.0], [114.026497, 15.0], [115.002602, 57.0], [117.018204, 84.0], [119.033798, 15.0], [125.0233, 26.0], [129.018402, 54.0], [157.013107, 36.0], [161.044998, 13.0], [163.060593, 24.0], [168.042007, 28.0], [175.023697, 252.0], [183.064606, 40.0], [224.068802, 15.0], [253.216995, 182.0], [307.103302, 27.0], [331.264801, 36.0], [343.264709, 60.0], [352.983398, 15.0], [361.2742, 500.0], [362.277405, 55.0], [393.283813, 13.0], [475.304413, 12.0], [478.289886, 78.0], [491.176605, 14.0], [519.293823, 15.0], [536.255371, 14.0], [537.30658, 729.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 404.2923 Da; putative annotation: N/A; putative formula: C25H40O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_24:scan:3173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329353", "EXTRACTSCAN": "7814", "SCANS": "7814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-5902430000-5e81049b8d0a2ba2e188"}, "peaks": [[57.0336, 15.0], [59.012798, 104.0], [64.367302, 17.0], [64.3713, 15.0], [68.994598, 22.0], [71.012703, 104.0], [72.991997, 34.0], [75.007698, 117.0], [83.013, 13.0], [85.0224, 13.0], [85.028397, 350.0], [87.0075, 62.0], [89.0233, 44.0], [95.012703, 115.0], [99.007599, 187.0], [103.002502, 79.0], [111.007698, 12.0], [112.984596, 68.0], [113.000397, 16.0], [113.0233, 999.0], [113.042099, 10.0], [114.026604, 28.0], [115.002502, 38.0], [117.018204, 77.0], [129.018295, 65.0], [139.002106, 14.0], [157.013, 31.0], [175.023804, 358.0], [175.041, 17.0], [176.027695, 10.0], [191.000305, 24.0], [193.050293, 49.0], [341.284607, 33.0], [359.294891, 181.0], [360.2995, 21.0], [385.273987, 185.0], [386.276611, 28.0], [403.221191, 17.0], [403.284485, 730.0], [403.3461, 18.0], [404.288605, 104.0], [499.272797, 30.0], [517.313416, 28.0], [561.302429, 21.0], [578.293213, 11.0], [578.384888, 11.0], [579.226196, 14.0], [579.31543, 601.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 35.976 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El2243_24:scan:4269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329354", "EXTRACTSCAN": "7815", "SCANS": "7815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-6940000000-890ad97e2499da31af93"}, "peaks": [[59.012699, 270.0], [71.012703, 439.0], [73.028503, 77.0], [85.028198, 396.0], [87.007698, 69.0], [89.016899, 59.0], [89.023201, 999.0], [90.0261, 37.0], [93.5802, 35.0], [99.007599, 130.0], [99.044296, 93.0], [101.023102, 108.0], [107.060204, 278.0], [111.0075, 143.0], [113.023102, 199.0], [115.038902, 113.0], [116.070503, 213.0], [117.018799, 43.0], [119.033997, 51.0], [123.043999, 37.0], [125.023399, 414.0], [126.027298, 36.0], [129.054901, 54.0], [130.994003, 47.0], [141.018707, 39.0], [143.033798, 98.0], [143.045395, 35.0], [148.042496, 44.0], [153.055603, 41.0], [154.0495, 68.0], [155.034103, 98.0], [161.044403, 70.0], [166.992096, 46.0], [167.033905, 101.0], [171.149307, 366.0], [173.093201, 42.0], [177.901993, 48.0], [178.903305, 45.0], [179.054794, 200.0], [185.044006, 39.0], [194.986496, 82.0], [195.006195, 43.0], [197.044296, 110.0], [198.039703, 61.0], [214.991699, 57.0], [215.013794, 186.0], [215.032104, 59.0], [215.054703, 586.0], [215.1035, 55.0], [215.139404, 950.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sesamol (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329355", "EXTRACTSCAN": "7816", "SCANS": "7816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-65fa11a43bfc88529470"}, "peaks": [[72.719704, 31.0], [80.963799, 41.0], [81.033302, 57.0], [85.027802, 66.0], [93.033096, 89.0], [95.012299, 47.0], [99.007301, 40.0], [108.020103, 732.0], [109.028, 999.0], [121.028603, 35.0], [122.0355, 37.0], [123.007599, 57.0], [125.022598, 48.0], [125.215797, 34.0], [135.006897, 59.0], [137.023102, 755.0], [137.0961, 45.0], [139.038696, 41.0], [139.815094, 33.0], [139.826294, 45.0], [153.018494, 41.0], [153.054199, 33.0], [159.974792, 33.0], [166.026093, 81.0], [170.374802, 32.0], [174.451508, 32.0], [181.013596, 255.0], [181.036301, 47.0], [181.049805, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309384 DIBOA + O-Hex (delta mass: 686.1648 Da; putative annotation: N/A; putative formula: C30H34N6O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1028.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C3_GC3_01_8316:scan:203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329356", "EXTRACTSCAN": "7817", "SCANS": "7817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0903000000-ae8b5fd9f4a5809442f2"}, "peaks": [[124.040398, 124.0], [125.035797, 11.0], [134.023102, 61.0], [137.038696, 20.0], [150.018494, 14.0], [152.034698, 97.0], [162.016098, 94.0], [172.072098, 15.0], [179.883606, 13.0], [180.029404, 999.0], [181.034302, 79.0], [189.677307, 21.0], [234.010193, 19.0], [342.080994, 600.0], [343.083893, 46.0], [419.813599, 12.0], [497.790802, 14.0], [684.19281, 13.0], [718.010193, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2-Hydroxyphenyl)-1H-benzimidazole (delta mass: 391.1842 Da; putative annotation: N/A; putative formula: C15H17N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "600.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A5_Hilic_neg:scan:2930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329357", "EXTRACTSCAN": "7818", "SCANS": "7818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0591000000-49f2594ba2d154c96732"}, "peaks": [[166.056702, 264.0], [180.065796, 343.0], [181.071396, 344.0], [209.076004, 999.0], [282.1138, 602.0], [311.160095, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 38.9763 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Final:scan:8353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329358", "EXTRACTSCAN": "7819", "SCANS": "7819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0903000000-b5a903191ff76820dae7"}, "peaks": [[52.632401, 14.0], [57.033798, 63.0], [59.013199, 18.0], [60.4767, 15.0], [64.898499, 15.0], [69.613403, 18.0], [72.560997, 17.0], [91.914902, 46.0], [98.004204, 17.0], [101.363899, 21.0], [109.029297, 158.0], [112.985397, 98.0], [121.029297, 259.0], [122.032799, 42.0], [125.0243, 25.0], [126.443703, 18.0], [140.277802, 18.0], [162.032394, 38.0], [165.055496, 999.0], [165.0625, 42.0], [166.058701, 236.0], [167.060806, 39.0], [169.014099, 29.0], [175.039902, 89.0], [176.047607, 35.0], [179.071106, 344.0], [180.074905, 63.0], [187.040405, 85.0], [189.056198, 26.0], [191.035599, 25.0], [205.0867, 32.0], [211.040604, 75.0], [223.097794, 45.0], [224.100906, 27.0], [242.617493, 21.0], [318.4086, 23.0], [321.077087, 111.0], [345.134399, 567.0], [346.137604, 257.0], [347.140289, 74.0], [348.140594, 26.0], [370.793701, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methoxy-myricetin-3-O-hexoside (delta mass: 524.2257 Da; putative annotation: N/A; putative formula: C26H36O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1017.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329359", "EXTRACTSCAN": "7820", "SCANS": "7820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0217900000-c66784dd679bb34a8346"}, "peaks": [[107.080803, 11.0], [131.081604, 12.0], [173.538895, 263.0], [183.693893, 15.0], [217.818604, 15.0], [226.983002, 17.0], [276.748596, 16.0], [283.370605, 19.0], [287.019409, 47.0], [297.054504, 17.0], [301.034698, 35.0], [315.013885, 136.0], [316.022003, 31.0], [330.036987, 491.0], [330.082092, 36.0], [331.044098, 214.0], [493.0979, 999.0], [494.100586, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE HYDRATE (delta mass: 132.0533 Da; putative annotation: N/A; putative formula: C4H8N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329360", "EXTRACTSCAN": "7821", "SCANS": "7821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0922023000-79462425c9dd96054528"}, "peaks": [[87.0084, 12.0], [89.023499, 91.0], [95.0242, 33.0], [97.0289, 13.0], [101.023499, 97.0], [108.167702, 13.0], [113.023499, 59.0], [113.034698, 263.0], [114.0187, 134.0], [114.026497, 23.0], [114.7061, 14.0], [116.239899, 15.0], [119.033897, 74.0], [125.023804, 45.0], [125.033203, 16.0], [131.045197, 999.0], [131.0625, 22.0], [131.246796, 20.0], [143.033905, 46.0], [145.061493, 24.0], [148.747604, 74.0], [148.758301, 31.0], [148.767899, 26.0], [159.029297, 25.0], [161.044403, 70.0], [173.546799, 94.0], [179.055099, 288.0], [186.916595, 22.0], [221.065796, 108.0], [285.080597, 457.0], [286.085388, 26.0], [301.055603, 26.0], [323.097504, 107.0], [341.107697, 98.0], [383.118713, 476.0], [383.173615, 32.0], [443.14151, 54.0], [455.09021, 41.0], [473.160706, 26.0], [485.150208, 52.0], [503.161407, 144.0], [545.172119, 544.0], [546.174316, 39.0], [605.193115, 170.0], [665.214172, 716.0], [666.216187, 71.0], [797.266724, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 299.1525 Da; putative annotation: N/A; putative formula: C11H21N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329361", "EXTRACTSCAN": "7822", "SCANS": "7822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9430000000-5f248f217b717e3ee53d"}, "peaks": [[59.013302, 157.0], [71.012299, 205.0], [71.012802, 366.0], [71.013397, 501.0], [71.014, 415.0], [71.014503, 247.0], [72.9925, 146.0], [72.993103, 139.0], [75.0075, 223.0], [75.008102, 348.0], [75.008698, 355.0], [75.009399, 230.0], [85.027603, 192.0], [85.028397, 375.0], [85.029099, 560.0], [85.0299, 524.0], [85.030602, 328.0], [85.031403, 146.0], [87.0075, 144.0], [87.008202, 227.0], [87.009003, 235.0], [87.009804, 153.0], [95.013603, 173.0], [95.014503, 143.0], [99.007004, 165.0], [99.007896, 274.0], [99.008904, 324.0], [99.009804, 233.0], [99.010696, 128.0], [113.021599, 322.0], [113.022697, 652.0], [113.023903, 999.0], [113.025002, 978.0], [113.0261, 624.0], [113.027298, 294.0], [175.024002, 176.0], [175.026199, 169.0], [225.053696, 179.0], [225.0569, 194.0], [225.060104, 130.0], [283.112915, 145.0], [283.117493, 243.0], [283.122009, 299.0], [283.126495, 223.0], [298.132996, 142.0], [298.137909, 291.0], [298.142792, 449.0], [298.147614, 444.0], [298.152496, 285.0], [298.15741, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307491 Liquiritin (delta mass: 418.1188 Da; putative annotation: N/A; putative formula: C22H27O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_BC5_01_3259:scan:234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329362", "EXTRACTSCAN": "7823", "SCANS": "7823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390100000-daf7666ef950a89dd886"}, "peaks": [[119.050499, 183.0], [120.050003, 18.0], [135.008698, 82.0], [153.018005, 105.0], [180.005798, 12.0], [255.066299, 999.0], [256.070801, 63.0], [417.121704, 217.0], [418.113007, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spiculisporic acid (delta mass: 625.3867 Da; putative annotation: N/A; putative formula: C41H56NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "952.568000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_RG11_01_3014:scan:439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329363", "EXTRACTSCAN": "7824", "SCANS": "7824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-0193000000-26f768796e0bd8526964"}, "peaks": [[93.7537, 32.0], [101.033699, 30.0], [124.015404, 44.0], [133.650299, 14.0], [141.128494, 39.0], [145.019501, 77.0], [153.308807, 18.0], [164.997604, 44.0], [168.083496, 41.0], [193.159393, 53.0], [195.173401, 45.0], [209.189301, 36.0], [212.213806, 80.0], [219.174805, 31.0], [221.190994, 135.0], [237.178299, 13.0], [239.201096, 999.0], [239.425201, 23.0], [239.573898, 24.0], [240.197998, 25.0], [255.195404, 456.0], [265.179199, 819.0], [266.186615, 36.0], [267.159393, 57.0], [283.191986, 461.0], [321.979797, 37.0], [325.18161, 36.0], [326.193298, 29.0], [327.178101, 790.0], [328.186798, 105.0], [329.158295, 260.0], [474.994507, 30.0], [717.102478, 15.0], [811.03241, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 147.9528 Da; putative annotation: N/A; putative formula: CN4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.995000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_W:scan:640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329364", "EXTRACTSCAN": "7825", "SCANS": "7825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-8b7411e6f56e27d3aa91"}, "peaks": [[79.9571, 17.0], [85.029198, 14.0], [96.960197, 44.0], [113.024902, 42.0], [134.037796, 55.0], [149.061493, 65.0], [154.087997, 10.0], [164.918503, 65.0], [165.056396, 12.0], [178.028198, 58.0], [193.050797, 999.0], [194.054596, 41.0], [204.926498, 12.0], [212.003998, 46.0], [227.144302, 12.0], [273.00769, 384.0], [283.083588, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 395.143 Da; putative annotation: N/A; putative formula: C15H25NO11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Saliva:scan:989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329365", "EXTRACTSCAN": "7826", "SCANS": "7826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-4900000000-6d7bfd3f5ee2940628b6"}, "peaks": [[54.826199, 12.0], [58.603699, 10.0], [59.013599, 114.0], [71.013702, 109.0], [74.864899, 11.0], [79.0793, 11.0], [84.219101, 14.0], [87.008598, 78.0], [89.0243, 542.0], [91.997803, 12.0], [92.064301, 18.0], [101.0243, 112.0], [109.029297, 25.0], [113.024399, 132.0], [119.034897, 138.0], [126.056, 22.0], [131.034805, 35.0], [140.5672, 14.0], [142.0513, 19.0], [143.035004, 60.0], [149.045303, 45.0], [154.051102, 85.0], [154.748596, 12.0], [161.045395, 209.0], [168.066803, 39.0], [177.040802, 31.0], [179.056, 999.0], [184.061493, 78.0], [186.078201, 35.0], [202.788193, 16.0], [216.428207, 12.0], [226.071304, 15.0], [242.759995, 15.0], [244.082306, 17.0], [249.034302, 12.0], [304.108612, 18.0], [364.128113, 20.0], [369.679596, 14.0], [513.343872, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 331.0684 Da; putative annotation: N/A; putative formula: C10H14N5O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329366", "EXTRACTSCAN": "7827", "SCANS": "7827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-1cfd46dd478d161a61d1"}, "peaks": [[79.957001, 23.0], [80.964996, 19.0], [88.165298, 12.0], [98.995201, 10.0], [113.024399, 29.0], [143.457199, 10.0], [175.026001, 11.0], [182.517105, 11.0], [211.981506, 21.0], [211.987305, 17.0], [212.002396, 999.0], [308.07901, 40.0], [324.921906, 14.0], [412.778595, 13.0], [543.067078, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 252.0473 Da; putative annotation: N/A; putative formula: C13H8N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329367", "EXTRACTSCAN": "7828", "SCANS": "7828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-4902020000-9c7b86fd6a17e9e77124"}, "peaks": [[55.9062, 10.0], [55.909199, 34.0], [59.0135, 102.0], [60.992802, 16.0], [71.013702, 208.0], [73.029404, 58.0], [83.013702, 28.0], [85.029404, 27.0], [87.008598, 35.0], [88.9879, 267.0], [89.0243, 688.0], [89.028603, 12.0], [95.013802, 20.0], [97.029404, 57.0], [101.017502, 10.0], [101.0243, 281.0], [113.0243, 660.0], [115.039902, 26.0], [119.034798, 196.0], [125.0243, 28.0], [131.034805, 38.0], [143.034805, 157.0], [149.045197, 25.0], [161.045395, 999.0], [179.056, 399.0], [221.066193, 42.0], [245.066696, 39.0], [263.076904, 29.0], [323.098297, 276.0], [341.108795, 51.0], [383.119385, 355.0], [425.129791, 182.0], [443.141113, 33.0], [503.161804, 638.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 60.0562 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_21:scan:904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329368", "EXTRACTSCAN": "7829", "SCANS": "7829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053v-2930000000-c3eaa8de51a7759d063a"}, "peaks": [[59.012798, 802.0], [68.994598, 58.0], [72.0205, 35.0], [79.956001, 69.0], [80.964104, 133.0], [92.994598, 49.0], [96.008102, 185.0], [99.924896, 43.0], [102.000702, 279.0], [111.043602, 39.0], [112.984497, 160.0], [126.0009, 284.0], [130.991699, 62.0], [132.990601, 38.0], [137.001495, 68.0], [147.337708, 42.0], [153.126999, 61.0], [154.990707, 186.0], [155.045395, 50.0], [155.117599, 56.0], [157.007294, 126.0], [158.342804, 42.0], [161.062393, 39.0], [162.055206, 143.0], [166.026199, 423.0], [177.013504, 47.0], [179.106003, 76.0], [180.990601, 52.0], [181.008408, 53.0], [181.031296, 50.0], [181.049698, 999.0], [182.052094, 61.0], [192.987595, 66.0], [196.983795, 144.0], [197.039001, 48.0], [197.117203, 814.0], [197.858307, 104.0], [198.121506, 38.0], [200.995193, 55.0], [220.982697, 355.0], [223.096298, 101.0], [240.988602, 317.0], [241.026505, 137.0], [241.073105, 138.0], [241.106903, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 760.4252 Da; putative annotation: N/A; putative formula: C52H60N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "921.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329369", "EXTRACTSCAN": "7830", "SCANS": "7830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbi-6900002102-35d606ba9f1006c29cc3"}, "peaks": [[69.033699, 12.0], [71.012901, 668.0], [72.992302, 12.0], [73.028603, 267.0], [75.007896, 20.0], [81.0336, 16.0], [83.013, 108.0], [85.028603, 304.0], [86.0, 10.0], [87.007896, 53.0], [87.044296, 12.0], [89.023598, 552.0], [95.013, 65.0], [97.028702, 55.0], [99.007896, 85.0], [101.023598, 999.0], [103.039299, 93.0], [111.008003, 66.0], [113.023598, 541.0], [115.039299, 57.0], [119.034203, 293.0], [124.015999, 14.0], [125.023697, 88.0], [127.039398, 20.0], [129.018707, 73.0], [131.034393, 59.0], [141.018799, 53.0], [143.034393, 202.0], [145.049896, 29.0], [149.044998, 18.0], [159.029495, 64.0], [161.044998, 269.0], [163.060806, 59.0], [179.055801, 46.0], [205.071396, 56.0], [247.082504, 46.0], [449.292389, 16.0], [467.301697, 213.0], [611.344421, 150.0], [613.359619, 56.0], [629.355286, 571.0], [757.404175, 58.0], [775.414124, 441.0], [921.472412, 824.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 219.041 Da; putative annotation: N/A; putative formula: C6H10N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D147_NEG:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329370", "EXTRACTSCAN": "7831", "SCANS": "7831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5904000000-1f252e83f667e5f5cd96"}, "peaks": [[50.439499, 11.0], [71.013298, 113.0], [72.9925, 18.0], [75.008202, 90.0], [83.013298, 12.0], [85.0289, 467.0], [87.008202, 70.0], [89.023598, 32.0], [90.982002, 11.0], [95.013298, 222.0], [95.0243, 16.0], [97.0401, 83.0], [99.008202, 193.0], [103.002998, 69.0], [110.0354, 50.0], [111.008003, 20.0], [113.023804, 999.0], [115.003098, 41.0], [117.0187, 66.0], [122.035103, 18.0], [126.025101, 12.0], [126.030197, 214.0], [129.018402, 38.0], [140.045898, 11.0], [152.057907, 11.0], [157.013306, 24.0], [173.472504, 20.0], [175.023895, 218.0], [182.056198, 234.0], [196.447205, 11.0], [358.087708, 853.0], [394.063812, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100508 Indole-3-carboxyaldehyde|Indole-3-aldehyde|3-Formylindole|1H-indole-3-carbaldehyde|beta-Indolylaldehyde (delta mass: 28.0422 Da; putative annotation: N/A; putative formula: CH4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "172.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC_einspuel_1:scan:556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329371", "EXTRACTSCAN": "7832", "SCANS": "7832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-d6e6bb5dbce573352683"}, "peaks": [[74.992104, 36.0], [108.047096, 79.0], [115.044197, 104.0], [116.0504, 30.0], [130.052399, 47.0], [141.043106, 25.0], [142.048004, 173.0], [143.060501, 83.0], [144.045197, 999.0], [144.065598, 182.0], [146.102402, 67.0], [172.046204, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Arabitol (delta mass: 23.4388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:2184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329372", "EXTRACTSCAN": "7833", "SCANS": "7833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-4900000000-7a37d9a3c157fbf6cc97"}, "peaks": [[59.013901, 618.0], [71.014503, 741.0], [72.993797, 143.0], [73.028297, 177.0], [74.025101, 268.0], [75.008904, 668.0], [78.959503, 187.0], [79.957397, 175.0], [82.031998, 100.0], [83.015099, 107.0], [85.029999, 383.0], [87.009399, 226.0], [89.024399, 620.0], [92.928497, 108.0], [96.967796, 251.0], [99.007797, 135.0], [101.024399, 474.0], [111.009201, 718.0], [112.9879, 98.0], [113.025597, 166.0], [116.047096, 230.0], [117.019402, 158.0], [119.033997, 190.0], [124.009201, 216.0], [124.992302, 100.0], [126.0215, 118.0], [127.050301, 468.0], [129.019699, 519.0], [131.0383, 211.0], [131.082397, 129.0], [132.996399, 295.0], [133.0495, 130.0], [138.0233, 156.0], [143.042206, 349.0], [146.081802, 195.0], [149.047195, 115.0], [151.007599, 578.0], [151.060898, 999.0], [152.003693, 211.0], [152.065094, 113.0], [154.014496, 159.0], [154.999802, 296.0], [155.047104, 140.0], [161.044998, 318.0], [163.059906, 320.0], [165.039597, 580.0], [171.042801, 104.0], [173.008408, 660.0], [173.1306, 239.0], [174.0103, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 386.1449 Da; putative annotation: N/A; putative formula: C16H26N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "712.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D115_NEG:scan:2185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329373", "EXTRACTSCAN": "7834", "SCANS": "7834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2609000000-f25eb4973800d0312360"}, "peaks": [[75.008301, 12.0], [85.029099, 128.0], [87.008301, 17.0], [95.013397, 85.0], [99.0084, 48.0], [103.002899, 19.0], [113.023903, 403.0], [115.002998, 11.0], [117.0186, 24.0], [129.018707, 15.0], [150.048904, 12.0], [150.055405, 191.0], [175.024094, 98.0], [326.087189, 999.0], [327.089691, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 369.1949 Da; putative annotation: N/A; putative formula: C23H31NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D147_NEG:scan:1025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329374", "EXTRACTSCAN": "7835", "SCANS": "7835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-8918280000-31b8aee1886baec79f5f"}, "peaks": [[56.9161, 29.0], [56.948101, 28.0], [59.5504, 32.0], [61.718498, 35.0], [63.137699, 32.0], [71.0131, 73.0], [75.008003, 120.0], [85.028999, 489.0], [87.008003, 56.0], [95.013199, 236.0], [96.959297, 66.0], [99.007896, 129.0], [103.002899, 50.0], [113.023697, 999.0], [117.018303, 105.0], [118.399002, 31.0], [159.209702, 30.0], [175.024002, 238.0], [191.951706, 31.0], [215.007706, 30.0], [229.996094, 46.0], [231.003006, 76.0], [261.251892, 34.0], [271.832214, 37.0], [282.076599, 66.0], [311.114899, 45.0], [312.122314, 41.0], [339.146301, 442.0], [340.153809, 584.0], [368.184906, 303.0], [464.299988, 486.0], [544.215271, 838.0], [544.257202, 560.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 376.3348 Da; putative annotation: N/A; putative formula: C25H44O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_13NEG:scan:5921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329375", "EXTRACTSCAN": "7836", "SCANS": "7836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-3404090000-15dbd94fbb7add7550f0"}, "peaks": [[71.014198, 37.0], [75.009201, 48.0], [85.029999, 248.0], [87.009399, 30.0], [89.024803, 15.0], [95.014503, 126.0], [99.009399, 112.0], [103.004501, 38.0], [113.0252, 537.0], [115.004501, 25.0], [117.020103, 29.0], [129.020294, 32.0], [157.015106, 10.0], [175.026199, 111.0], [297.246307, 14.0], [333.319092, 15.0], [375.329987, 676.0], [489.470215, 11.0], [507.318909, 15.0], [507.478912, 11.0], [515.376221, 11.0], [515.44873, 11.0], [533.388672, 10.0], [533.462097, 33.0], [551.311279, 63.0], [551.362305, 999.0], [551.40033, 83.0], [551.47168, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 604.1795 Da; putative annotation: N/A; putative formula: C22H40N2O11S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329376", "EXTRACTSCAN": "7837", "SCANS": "7837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbi-7920000000-2b068ee3fc5669d9d9dc"}, "peaks": [[51.582802, 39.0], [56.698601, 43.0], [59.012402, 543.0], [63.801498, 43.0], [71.012299, 545.0], [73.028, 91.0], [73.977798, 42.0], [89.022903, 999.0], [91.866203, 111.0], [97.028099, 59.0], [101.023003, 729.0], [113.023102, 356.0], [115.694099, 50.0], [119.0336, 412.0], [125.023201, 77.0], [131.033798, 177.0], [143.033905, 132.0], [149.044495, 67.0], [149.160995, 60.0], [161.044296, 378.0], [179.055405, 682.0], [206.020905, 177.0], [221.044907, 249.0], [221.066498, 344.0], [325.520508, 66.0], [395.116211, 89.0], [457.859192, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 335.2178 Da; putative annotation: N/A; putative formula: C14H25N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:5644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329377", "EXTRACTSCAN": "7838", "SCANS": "7838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9205020000-1d8bfb826c55eb085ba7"}, "peaks": [[54.131599, 21.0], [57.033199, 75.0], [59.012501, 249.0], [59.660301, 22.0], [60.015499, 26.0], [68.360397, 23.0], [71.012398, 254.0], [72.015503, 45.0], [72.991798, 46.0], [75.007301, 315.0], [76.0103, 28.0], [81.332703, 27.0], [85.028, 508.0], [86.031403, 65.0], [87.007401, 110.0], [89.022903, 37.0], [89.407402, 25.0], [92.930298, 22.0], [95.012299, 127.0], [99.007401, 100.0], [103.002296, 60.0], [112.2845, 25.0], [113.023102, 413.0], [114.026398, 63.0], [115.002197, 40.0], [137.720795, 29.0], [175.023804, 57.0], [211.769302, 32.0], [270.422607, 29.0], [290.766907, 29.0], [333.206604, 311.0], [334.209991, 999.0], [334.240204, 20.0], [510.283203, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 166.0158 Da; putative annotation: N/A; putative formula: C4H11N2O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329378", "EXTRACTSCAN": "7839", "SCANS": "7839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9810000000-49721091642e2bae9aba"}, "peaks": [[57.033199, 183.0], [59.012299, 516.0], [71.012199, 345.0], [75.007401, 196.0], [75.588501, 140.0], [85.028198, 971.0], [86.279297, 135.0], [95.012604, 332.0], [99.007698, 258.0], [107.022102, 127.0], [107.048798, 999.0], [113.023102, 968.0], [117.018097, 196.0], [165.054306, 270.0], [175.024002, 222.0], [283.082611, 568.0], [341.03949, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 82.0055 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329379", "EXTRACTSCAN": "7840", "SCANS": "7840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9800000000-05a0c0bf0e4d14bb6c2d"}, "peaks": [[55.017502, 29.0], [57.0331, 74.0], [59.012501, 414.0], [71.012398, 345.0], [72.991402, 48.0], [75.007202, 125.0], [75.6558, 27.0], [80.192398, 26.0], [83.012802, 30.0], [85.027901, 401.0], [87.007301, 114.0], [89.022903, 101.0], [95.012398, 110.0], [98.228302, 32.0], [99.007202, 213.0], [106.472198, 30.0], [111.130997, 29.0], [113.023003, 248.0], [117.017601, 63.0], [119.049103, 61.0], [129.018005, 58.0], [131.048996, 51.0], [147.0439, 999.0], [175.024399, 75.0], [175.038803, 473.0], [268.537292, 29.0], [351.072205, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 330.0946 Da; putative annotation: N/A; putative formula: C9H23N4O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:9681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329380", "EXTRACTSCAN": "7841", "SCANS": "7841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3987000000-2b1e5f1dfd20c385bbad"}, "peaks": [[53.3922, 44.0], [62.9771, 39.0], [71.581902, 37.0], [76.276001, 40.0], [80.522697, 42.0], [83.050003, 355.0], [86.8414, 37.0], [94.4263, 40.0], [101.647598, 36.0], [102.204201, 38.0], [105.101501, 47.0], [109.029404, 54.0], [112.647102, 45.0], [121.029602, 408.0], [133.303604, 41.0], [135.045197, 70.0], [137.903793, 42.0], [144.9189, 42.0], [147.045197, 151.0], [148.050003, 42.0], [148.056, 46.0], [148.372696, 42.0], [152.933197, 43.0], [157.049896, 57.0], [167.035095, 79.0], [169.014008, 58.0], [177.517197, 45.0], [178.124207, 45.0], [179.071701, 119.0], [205.086899, 938.0], [206.090103, 119.0], [209.045502, 121.0], [217.086594, 54.0], [242.265396, 45.0], [252.631805, 48.0], [269.066193, 59.0], [292.962891, 44.0], [300.023987, 43.0], [318.823608, 46.0], [324.03009, 49.0], [327.123688, 999.0], [328.127106, 202.0], [400.861298, 51.0], [537.585083, 46.0], [577.447021, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 130.0418 Da; putative annotation: N/A; putative formula: C9H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:10952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329381", "EXTRACTSCAN": "7842", "SCANS": "7842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3789000000-c33b4b97c166a20609d7"}, "peaks": [[57.034, 20.0], [59.013302, 31.0], [71.013397, 24.0], [83.050003, 397.0], [84.053299, 16.0], [85.029297, 16.0], [89.0242, 17.0], [95.050201, 17.0], [101.024399, 15.0], [109.029602, 103.0], [113.024498, 10.0], [121.029602, 407.0], [122.033096, 31.0], [147.045197, 227.0], [148.048599, 31.0], [161.060898, 78.0], [162.064102, 15.0], [171.102493, 22.0], [179.071304, 98.0], [205.087006, 999.0], [206.090302, 125.0], [209.118301, 38.0], [217.087296, 13.0], [253.093094, 65.0], [325.201508, 15.0], [327.12381, 932.0], [327.217499, 115.0], [328.127106, 205.0], [329.129089, 15.0], [457.163788, 22.0], [459.165497, 61.0], [460.17041, 14.0], [607.218689, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 510.2832 Da; putative annotation: N/A; putative formula: C22H39N8O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:11482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329382", "EXTRACTSCAN": "7843", "SCANS": "7843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001c-8900000000-2ca3d3305aa95b1435c0"}, "peaks": [[53.005001, 61.0], [53.043301, 53.0], [53.4571, 68.0], [59.013199, 371.0], [69.560699, 69.0], [71.013397, 278.0], [75.775803, 69.0], [78.958801, 74.0], [80.305099, 74.0], [85.791603, 76.0], [89.024101, 999.0], [91.912102, 156.0], [91.914703, 99.0], [99.008598, 77.0], [100.433296, 81.0], [101.0243, 392.0], [105.443604, 78.0], [112.985901, 160.0], [113.024399, 161.0], [117.562599, 71.0], [119.035103, 104.0], [125.830704, 70.0], [131.035095, 552.0], [149.045807, 291.0], [161.166702, 71.0], [191.056396, 451.0], [192.882294, 92.0], [221.553604, 72.0], [376.91571, 75.0], [389.845795, 84.0], [562.680481, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 206.0416 Da; putative annotation: N/A; putative formula: C11H12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_12:scan:5079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329383", "EXTRACTSCAN": "7844", "SCANS": "7844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-4901000000-200ca716a0108cefc69c"}, "peaks": [[59.012798, 201.0], [71.012703, 237.0], [72.992203, 32.0], [73.028397, 23.0], [75.007698, 76.0], [80.964302, 23.0], [85.028397, 154.0], [87.007599, 64.0], [89.0233, 756.0], [96.008003, 31.0], [99.925003, 43.0], [101.0233, 362.0], [112.9841, 58.0], [113.023499, 171.0], [113.034698, 41.0], [114.054901, 110.0], [119.033798, 362.0], [128.034103, 65.0], [129.017899, 39.0], [131.033997, 49.0], [131.045303, 51.0], [143.033798, 82.0], [145.061493, 22.0], [149.044907, 49.0], [161.044601, 142.0], [168.029297, 108.0], [170.056595, 25.0], [179.055206, 999.0], [180.060196, 30.0], [180.077393, 47.0], [191.018906, 50.0], [198.087799, 96.0], [209.029404, 23.0], [219.895096, 21.0], [225.051605, 25.0], [239.960403, 42.0], [253.046402, 46.0], [253.083099, 24.0], [282.066193, 23.0], [305.045807, 30.0], [308.994385, 23.0], [339.006805, 29.0], [339.092712, 271.0], [339.137695, 22.0], [350.136292, 36.0], [367.124207, 42.0], [367.167908, 24.0], [385.002014, 44.0], [385.08139, 23.0], [385.173309, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 57.9684 Da; putative annotation: N/A; putative formula: CH-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085779:RT_Jake_PPL_Blank_1neg:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329384", "EXTRACTSCAN": "7845", "SCANS": "7845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-2920000000-06823461bb47768f6bd6"}, "peaks": [[81.069397, 186.0], [83.048897, 20.0], [87.007103, 45.0], [97.064499, 14.0], [99.080002, 259.0], [113.059402, 11.0], [115.074898, 13.0], [125.059402, 16.0], [127.038803, 14.0], [129.054306, 37.0], [143.070007, 999.0], [165.091003, 11.0], [183.0625, 22.0], [183.101593, 21.0], [185.080994, 14.0], [187.060394, 560.0], [201.029404, 123.0], [201.112701, 17.0], [209.042496, 91.0], [227.0923, 22.0], [245.021301, 35.0], [245.102997, 92.0], [245.139801, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin A1 (delta mass: 53.9878 Da; putative annotation: N/A; putative formula: C6H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std2_7_21:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329385", "EXTRACTSCAN": "7846", "SCANS": "7846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0049000000-92509294344757877d94"}, "peaks": [[109.066101, 14.0], [113.097397, 27.0], [137.097397, 25.0], [191.144501, 46.0], [209.118698, 25.0], [219.175797, 32.0], [221.118805, 34.0], [223.134399, 33.0], [235.134399, 305.0], [273.2229, 203.0], [317.212891, 999.0], [335.223602, 184.0], [353.234009, 89.0], [389.178101, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 330.1677 Da; putative annotation: N/A; putative formula: C16H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:10480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329386", "EXTRACTSCAN": "7847", "SCANS": "7847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugi-9705000000-ab06c735a17510c8d5e0"}, "peaks": [[52.7598, 132.0], [53.363499, 115.0], [53.508499, 125.0], [59.0131, 437.0], [59.153801, 136.0], [61.987701, 289.0], [62.261902, 135.0], [66.042397, 129.0], [67.015404, 138.0], [67.364799, 129.0], [69.389099, 124.0], [69.764702, 133.0], [71.013199, 533.0], [73.0289, 158.0], [74.196701, 141.0], [83.049896, 173.0], [83.4571, 158.0], [89.024002, 591.0], [89.816803, 151.0], [91.914299, 290.0], [96.969101, 137.0], [101.024101, 646.0], [101.889801, 162.0], [103.442703, 148.0], [112.985497, 243.0], [113.0243, 284.0], [121.029503, 175.0], [131.034897, 999.0], [148.831299, 160.0], [169.014099, 246.0], [177.055496, 232.0], [193.923904, 169.0], [195.429001, 161.0], [205.087097, 278.0], [265.447296, 197.0], [301.165985, 759.0], [306.574585, 151.0], [309.651306, 166.0], [327.123505, 735.0], [328.127808, 184.0], [360.726715, 184.0], [384.178314, 167.0], [398.936798, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 196.0578 Da; putative annotation: N/A; putative formula: C6H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:9914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329387", "EXTRACTSCAN": "7848", "SCANS": "7848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-5960000000-718041cf2733aa874d0d"}, "peaks": [[59.013302, 85.0], [71.013397, 55.0], [83.050003, 391.0], [84.053299, 20.0], [89.0242, 127.0], [93.034401, 19.0], [95.050102, 10.0], [131.035004, 12.0], [149.045502, 17.0], [189.091995, 999.0], [190.095306, 142.0], [295.133789, 651.0], [296.136993, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 82.7211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000799:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329388", "EXTRACTSCAN": "7849", "SCANS": "7849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6709200000-c36d13ce71573caf5737"}, "peaks": [[59.012402, 544.0], [60.0158, 16.0], [66.185097, 13.0], [66.186798, 38.0], [71.012398, 72.0], [78.957603, 23.0], [80.963898, 18.0], [82.959396, 28.0], [89.022903, 184.0], [101.023003, 71.0], [113.022697, 64.0], [116.970901, 30.0], [119.033501, 99.0], [131.0336, 18.0], [143.033997, 60.0], [145.104797, 271.0], [146.108002, 16.0], [152.9944, 57.0], [154.998993, 26.0], [161.044907, 68.0], [179.055695, 332.0], [180.058701, 24.0], [279.231995, 57.0], [283.265198, 58.0], [299.200897, 15.0], [341.108185, 999.0], [341.203888, 13.0], [341.221802, 38.0], [342.111389, 175.0], [363.091095, 47.0], [386.291504, 34.0], [387.293915, 47.0], [423.225586, 18.0], [423.242096, 17.0], [423.296204, 34.0], [423.3255, 18.0], [423.349487, 19.0], [423.386688, 25.0], [423.419403, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 32.0775 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN24d:scan:6589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329389", "EXTRACTSCAN": "7850", "SCANS": "7850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rl-9761000000-326a25efede4c0cd56fe"}, "peaks": [[57.032902, 83.0], [58.004398, 74.0], [59.012199, 627.0], [71.012199, 548.0], [72.991402, 130.0], [73.027802, 33.0], [83.012299, 41.0], [84.019897, 49.0], [85.027802, 979.0], [85.033096, 29.0], [86.031097, 170.0], [87.007103, 106.0], [87.0317, 150.0], [89.022697, 594.0], [96.958397, 127.0], [101.016403, 41.0], [101.022797, 500.0], [108.0438, 40.0], [113.022797, 237.0], [119.033302, 281.0], [122.0597, 60.0], [129.017807, 67.0], [131.022598, 37.0], [132.044098, 237.0], [133.013, 50.0], [135.043106, 34.0], [143.033295, 33.0], [143.069794, 36.0], [147.028793, 38.0], [152.070404, 382.0], [176.034393, 55.0], [191.018707, 259.0], [192.022293, 150.0], [193.022995, 396.0], [193.122299, 114.0], [208.061493, 45.0], [209.029297, 570.0], [210.032898, 416.0], [211.033997, 999.0], [245.422897, 33.0], [259.012512, 43.0], [269.130005, 40.0], [273.124603, 39.0], [291.126892, 69.0], [293.122894, 111.0], [297.124115, 252.0], [313.11969, 28.0], [341.113586, 392.0], [373.079987, 76.0], [373.184601, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 118.0625 Da; putative annotation: N/A; putative formula: C5H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-3_IR002__174:scan:3444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329390", "EXTRACTSCAN": "7851", "SCANS": "7851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9400000000-9ce3ef6cfc289b918740"}, "peaks": [[58.004101, 38.0], [59.0121, 999.0], [71.012199, 909.0], [73.027702, 65.0], [83.0121, 31.0], [84.811096, 31.0], [85.027802, 157.0], [86.672897, 36.0], [89.022697, 567.0], [95.0121, 59.0], [100.651497, 34.0], [101.022697, 619.0], [113.022697, 322.0], [115.929001, 44.0], [119.0336, 89.0], [131.032806, 42.0], [135.064697, 232.0], [143.032593, 63.0], [153.655807, 34.0], [161.044205, 62.0], [179.054993, 57.0], [208.683197, 40.0], [256.634491, 48.0], [297.118011, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3R,6aR,7S,12aS)-5,6,6a,7,8-Pentahydroxy-3-methyl-3,4,5,6,7,12a-hexahydro-2H-benzo[a]anthracene-1,12-dione (delta mass: 360.1059 Da; putative annotation: N/A; putative formula: C10H17N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G9_GG9_01_8345:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329391", "EXTRACTSCAN": "7852", "SCANS": "7852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0639000000-d00136acacd4de03eb17"}, "peaks": [[104.224899, 19.0], [121.029602, 14.0], [131.0513, 21.0], [139.075897, 36.0], [161.021805, 119.0], [167.069595, 116.0], [173.023804, 79.0], [173.381393, 16.0], [174.573593, 24.0], [175.040207, 555.0], [187.044205, 44.0], [189.019699, 555.0], [190.026306, 103.0], [191.035995, 15.0], [202.033493, 29.0], [203.034195, 32.0], [215.034607, 19.0], [225.049393, 15.0], [237.0569, 30.0], [239.072006, 12.0], [252.030197, 22.0], [265.047089, 17.0], [266.068207, 17.0], [267.100006, 18.0], [277.086304, 30.0], [278.062012, 26.0], [279.062897, 11.0], [279.103607, 25.0], [280.730804, 21.0], [281.083405, 457.0], [282.087402, 32.0], [293.077698, 72.0], [305.022888, 12.0], [305.084015, 467.0], [310.083588, 45.0], [311.092712, 212.0], [313.110992, 66.0], [323.09491, 303.0], [341.102112, 124.0], [356.652405, 17.0], [359.11319, 999.0], [360.112701, 21.0], [360.15799, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 30.0468 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329392", "EXTRACTSCAN": "7853", "SCANS": "7853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0900000000-0184d93b491678a696f9"}, "peaks": [[59.0144, 159.0], [134.063904, 717.0], [144.0495, 198.0], [146.025299, 399.0], [162.056793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 29.9063 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "118.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329393", "EXTRACTSCAN": "7854", "SCANS": "7854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-ac05d5f24661fdf98979"}, "peaks": [[55.0186, 24.0], [58.005901, 43.0], [59.010601, 18.0], [59.013699, 999.0], [59.352501, 20.0], [71.013901, 221.0], [72.009102, 66.0], [72.2658, 18.0], [72.992996, 65.0], [73.012497, 59.0], [74.024498, 85.0], [75.027901, 68.0], [75.357201, 20.0], [87.499001, 18.0], [87.515999, 18.0], [89.024101, 49.0], [93.184998, 18.0], [101.924004, 39.0], [118.9263, 141.0], [118.934196, 32.0], [119.0541, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 480.3095 Da; putative annotation: N/A; putative formula: C28H48O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.366000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ140_neg_1:scan:4364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329394", "EXTRACTSCAN": "7855", "SCANS": "7855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nvr-7910000000-726d5e27bfd6e2b311fa"}, "peaks": [[52.777, 62.0], [59.012798, 788.0], [71.012901, 455.0], [75.007004, 66.0], [85.028603, 84.0], [87.007599, 149.0], [87.938797, 71.0], [89.0233, 999.0], [101.023499, 725.0], [113.023499, 362.0], [119.034203, 383.0], [125.023598, 85.0], [131.033997, 215.0], [133.185501, 66.0], [135.152603, 67.0], [143.034393, 153.0], [161.0448, 357.0], [179.055603, 915.0], [192.229095, 75.0], [221.066299, 329.0], [221.500793, 281.0], [232.817703, 69.0], [252.957993, 69.0], [375.334015, 70.0], [613.360718, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 233.0339 Da; putative annotation: N/A; putative formula: C12H3N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool5_20230523061637:scan:674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329395", "EXTRACTSCAN": "7856", "SCANS": "7856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0590000000-a5ede91e0028bffec1a8"}, "peaks": [[50.896198, 29.0], [86.299896, 36.0], [100.002403, 38.0], [102.955399, 33.0], [109.028198, 125.0], [165.042496, 50.0], [166.050201, 867.0], [172.310394, 37.0], [184.533203, 37.0], [210.040405, 999.0], [214.011795, 47.0], [219.492493, 221.0], [220.0215, 55.0], [232.022705, 470.0], [303.15741, 35.0], [371.137909, 37.0], [417.804901, 37.0], [432.760193, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 208.059 Da; putative annotation: N/A; putative formula: C8H16O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:1079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329396", "EXTRACTSCAN": "7857", "SCANS": "7857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3480900000-940ae651033cf5aaaa4a"}, "peaks": [[50.129002, 49.0], [59.014, 189.0], [71.014397, 88.0], [71.314697, 29.0], [89.024597, 187.0], [101.025002, 67.0], [113.025002, 101.0], [119.035301, 45.0], [151.040497, 30.0], [151.173004, 22.0], [161.045105, 25.0], [161.134598, 74.0], [179.056702, 36.0], [187.113205, 134.0], [193.614594, 24.0], [205.123703, 174.0], [223.135696, 37.0], [229.124405, 40.0], [243.102097, 78.0], [249.114395, 195.0], [253.084396, 28.0], [271.096313, 470.0], [287.127197, 120.0], [293.939209, 27.0], [339.361786, 24.0], [368.054688, 25.0], [407.169708, 58.0], [407.974487, 24.0], [411.166992, 31.0], [429.178406, 92.0], [451.160187, 999.0], [451.242401, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 354.2117 Da; putative annotation: N/A; putative formula: C13H30N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092330:H3-1:scan:3756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329397", "EXTRACTSCAN": "7858", "SCANS": "7858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0309000000-2a42565df7b0a8966871"}, "peaks": [[52.289101, 11.0], [61.987, 18.0], [92.426003, 16.0], [92.431297, 25.0], [95.050697, 12.0], [142.398697, 12.0], [147.941101, 12.0], [163.111603, 72.0], [177.091202, 64.0], [183.011505, 158.0], [184.019501, 98.0], [197.028, 17.0], [216.009201, 50.0], [230.272293, 14.0], [289.875397, 15.0], [325.184204, 999.0], [326.1875, 168.0], [353.213287, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MEHP (delta mass: 312.2274 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_1c:scan:3470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329398", "EXTRACTSCAN": "7859", "SCANS": "7859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1942000000-3820695f57180bc3a6fd"}, "peaks": [[61.987099, 206.0], [78.957802, 62.0], [83.048798, 21.0], [96.958801, 22.0], [97.064598, 30.0], [99.007401, 20.0], [99.0802, 97.0], [107.048897, 62.0], [111.0802, 34.0], [115.074997, 26.0], [121.028099, 486.0], [122.031502, 19.0], [125.095802, 172.0], [126.099297, 20.0], [127.075203, 28.0], [127.111397, 392.0], [129.090698, 256.0], [134.035904, 783.0], [135.039307, 34.0], [135.044296, 24.0], [139.111496, 24.0], [141.090698, 21.0], [147.007294, 83.0], [155.1064, 23.0], [165.017899, 21.0], [169.121704, 20.0], [171.1017, 56.0], [173.080505, 28.0], [181.122192, 38.0], [187.096298, 55.0], [199.132797, 31.0], [201.111893, 21.0], [205.158493, 33.0], [233.153702, 102.0], [255.232407, 20.0], [269.247101, 25.0], [277.143188, 999.0], [278.145905, 88.0], [293.178497, 33.0], [293.210785, 89.0], [311.221313, 414.0], [312.224915, 54.0], [315.252991, 24.0], [329.231812, 231.0], [330.233795, 23.0], [396.876587, 20.0], [415.247314, 68.0], [415.319885, 21.0], [474.85321, 23.0], [589.370972, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 97.9975 Da; putative annotation: N/A; putative formula: H-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098406_n:scan:114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329399", "EXTRACTSCAN": "7860", "SCANS": "7860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7900000000-dfc95b0c99800561a650"}, "peaks": [[58.0284, 13.0], [59.012402, 75.0], [68.996803, 18.0], [69.033096, 19.0], [71.012398, 100.0], [72.9916, 35.0], [75.007301, 725.0], [78.957603, 17.0], [81.033203, 52.0], [83.012497, 54.0], [85.008698, 16.0], [85.028, 54.0], [87.007202, 22.0], [88.039001, 29.0], [89.023003, 999.0], [90.026199, 14.0], [97.027802, 27.0], [99.007401, 94.0], [99.043701, 48.0], [101.023003, 14.0], [102.987297, 20.0], [113.023201, 43.0], [115.019501, 250.0], [115.038101, 29.0], [116.070198, 16.0], [118.940697, 87.0], [119.033699, 146.0], [125.023003, 70.0], [125.070503, 26.0], [125.0961, 43.0], [127.002403, 191.0], [127.018402, 28.0], [127.050003, 20.0], [128.033997, 414.0], [129.018097, 36.0], [129.037598, 118.0], [139.002701, 32.0], [143.033905, 29.0], [143.117798, 39.0], [145.060898, 25.0], [145.097107, 70.0], [157.013596, 33.0], [157.030304, 60.0], [158.933701, 72.0], [169.012802, 14.0], [186.928696, 123.0], [187.023407, 189.0], [187.040802, 398.0], [187.059097, 25.0], [187.109207, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 306.1833 Da; putative annotation: N/A; putative formula: C18H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_C9:scan:1235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329400", "EXTRACTSCAN": "7861", "SCANS": "7861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ui-8902200000-988461d60916ec61f42f"}, "peaks": [[57.034199, 105.0], [59.013699, 298.0], [59.016499, 29.0], [62.400398, 29.0], [71.013802, 327.0], [71.292999, 32.0], [72.992798, 35.0], [75.008698, 297.0], [78.959, 63.0], [85.029503, 540.0], [87.008698, 154.0], [89.0243, 108.0], [95.013702, 216.0], [97.404602, 26.0], [99.008499, 267.0], [103.003403, 41.0], [112.985703, 26.0], [113.024399, 999.0], [114.523102, 25.0], [115.003403, 45.0], [117.019096, 111.0], [136.053101, 603.0], [149.060806, 447.0], [157.013504, 28.0], [175.024506, 327.0], [203.142899, 29.0], [218.0858, 25.0], [252.988602, 30.0], [261.184692, 121.0], [304.167114, 121.0], [305.175995, 742.0], [481.207214, 868.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 46.0419 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:3715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329401", "EXTRACTSCAN": "7862", "SCANS": "7862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdu-1920000000-2b38a3445d6131f9dd50"}, "peaks": [[92.050598, 521.0], [100.041298, 575.0], [116.048103, 722.0], [142.058594, 114.0], [142.072098, 342.0], [144.873596, 77.0], [156.071503, 80.0], [156.086197, 359.0], [169.091797, 166.0], [169.102097, 415.0], [181.078705, 258.0], [183.092697, 432.0], [185.111496, 999.0], [229.095001, 773.0], [229.116302, 290.0], [275.143585, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 5-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 107.9928 Da; putative annotation: N/A; putative formula: H4N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_506:scan:6764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329402", "EXTRACTSCAN": "7863", "SCANS": "7863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0490000000-9d0846e2663e58300adb"}, "peaks": [[65.9981, 12.0], [78.958801, 23.0], [93.0457, 12.0], [106.041, 16.0], [147.043793, 106.0], [148.051804, 208.0], [163.038498, 14.0], [165.054901, 37.0], [165.067001, 12.0], [191.033798, 52.0], [192.041702, 43.0], [193.061707, 19.0], [220.072906, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 327.0072 Da; putative annotation: N/A; putative formula: C14H9N5O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_86NEG:scan:4771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329403", "EXTRACTSCAN": "7864", "SCANS": "7864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-9c5960d60a8ea3b219a9"}, "peaks": [[68.821297, 21.0], [71.013901, 37.0], [72.993202, 69.0], [83.147697, 18.0], [85.0298, 321.0], [89.024696, 23.0], [92.514099, 20.0], [95.014297, 151.0], [97.362801, 19.0], [101.024696, 26.0], [103.004097, 25.0], [113.025002, 999.0], [119.079201, 19.0], [131.035507, 43.0], [135.558502, 20.0], [155.686005, 19.0], [155.852707, 22.0], [156.877502, 19.0], [171.640396, 21.0], [175.025696, 361.0], [193.036407, 189.0], [210.0569, 30.0], [246.033798, 39.0], [263.277191, 19.0], [268.983307, 35.0], [271.946808, 21.0], [282.011108, 236.0], [313.211914, 22.0], [326.000397, 52.0], [354.077515, 19.0], [422.026398, 61.0], [501.9841, 37.0], [502.036102, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 341.1319 Da; putative annotation: N/A; putative formula: C25H15N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_29LM_BESC-331-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run126:scan:6081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329404", "EXTRACTSCAN": "7865", "SCANS": "7865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-3900050000-5b5dda9e91d92001b508"}, "peaks": [[59.0131, 25.0], [71.009804, 10.0], [71.013397, 126.0], [72.992599, 155.0], [73.029099, 76.0], [83.013397, 11.0], [85.029198, 125.0], [95.013603, 21.0], [99.008698, 39.0], [101.024399, 77.0], [103.0401, 21.0], [113.024498, 303.0], [115.003403, 13.0], [129.019302, 128.0], [131.034897, 221.0], [157.014297, 112.0], [175.024704, 613.0], [179.056198, 21.0], [456.135193, 11.0], [516.156677, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gemfibrozil (delta mass: 250.1567 Da; putative annotation: N/A; putative formula: C15H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_507:scan:8544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329405", "EXTRACTSCAN": "7866", "SCANS": "7866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000m-7930000000-157b1e70da07f3efb65f"}, "peaks": [[60.375999, 47.0], [66.579102, 61.0], [73.294296, 52.0], [83.524696, 49.0], [91.018799, 68.0], [91.908699, 74.0], [92.026604, 81.0], [93.0345, 677.0], [95.013802, 628.0], [108.021797, 528.0], [121.029602, 87.0], [127.113297, 63.0], [136.007401, 35.0], [136.016602, 999.0], [137.024704, 312.0], [144.223694, 56.0], [244.439301, 61.0], [249.149597, 627.0], [268.105499, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU024253 5HPP-33|2-(2,6-Diisopropylphenyl)-5-hydroxyisoindoline-1,3-dione|2-[2,6-di(propan-2-yl)phenyl]-5-hydroxyisoindole-1,3-dione (delta mass: 323.1541 Da; putative annotation: N/A; putative formula: C21H17N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_505:scan:8193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329406", "EXTRACTSCAN": "7867", "SCANS": "7867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0019000000-d30df63cafac8d44eea7"}, "peaks": [[91.909401, 12.0], [161.0121, 54.0], [223.064301, 10.0], [235.100204, 21.0], [236.071899, 16.0], [239.095093, 19.0], [248.108505, 86.0], [251.095306, 45.0], [262.12381, 79.0], [263.131409, 42.0], [264.103912, 14.0], [267.09021, 12.0], [306.114014, 903.0], [307.121796, 85.0], [322.145294, 999.0], [339.111694, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304734 Aristolochic acid C (delta mass: 134.0731 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_76:scan:41417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329407", "EXTRACTSCAN": "7868", "SCANS": "7868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-0019400000-f54e582e3f6d9748bcbf"}, "peaks": [[210.948303, 449.0], [217.032593, 230.0], [280.10791, 144.0], [326.004913, 154.0], [326.024994, 215.0], [326.116791, 242.0], [326.116791, 557.0], [342.105804, 183.0], [342.111694, 340.0], [342.264496, 64.0], [343.105713, 107.0], [343.723999, 78.0], [358.09549, 469.0], [358.101593, 32.0], [358.104614, 354.0], [358.104614, 415.0], [370.109711, 361.0], [370.109711, 569.0], [371.109802, 442.0], [386.024689, 132.0], [386.09021, 293.0], [386.105804, 361.0], [386.108887, 315.0], [386.130798, 156.0], [387.099213, 291.0], [387.108612, 371.0], [387.696503, 159.0], [414.090088, 227.0], [414.093414, 325.0], [414.096588, 188.0], [414.099792, 117.0], [414.099792, 999.0], [414.103088, 281.0], [414.62381, 122.0], [415.089691, 166.0], [415.099487, 401.0], [415.14151, 49.0], [416.8396, 132.0], [460.041199, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 527.4553 Da; putative annotation: N/A; putative formula: C31H61NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.511000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:2586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329408", "EXTRACTSCAN": "7869", "SCANS": "7869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9712200000-0ab1698cc090cc3b5623"}, "peaks": [[51.316101, 107.0], [54.130199, 113.0], [59.012402, 999.0], [60.9669, 104.0], [65.383301, 135.0], [71.012398, 624.0], [74.738602, 106.0], [82.539001, 109.0], [89.022903, 987.0], [97.532303, 140.0], [101.023003, 856.0], [112.077103, 119.0], [113.022903, 407.0], [119.033501, 543.0], [119.835403, 119.0], [124.378304, 143.0], [131.034302, 139.0], [179.055893, 242.0], [185.030304, 128.0], [252.556396, 158.0], [299.258606, 238.0], [337.348206, 394.0], [359.3349, 138.0], [367.247314, 304.0], [438.395813, 738.0], [448.526093, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 211.9646 Da; putative annotation: N/A; putative formula: C6H4N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329409", "EXTRACTSCAN": "7870", "SCANS": "7870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06xt-9600000000-31c9cb30b4303bc4f314"}, "peaks": [[58.0284, 103.0], [59.012501, 984.0], [61.987, 951.0], [71.012398, 556.0], [72.991699, 563.0], [73.028, 243.0], [74.005699, 182.0], [74.023201, 110.0], [75.007401, 478.0], [78.957603, 275.0], [83.012398, 128.0], [85.028, 517.0], [86.023201, 280.0], [87.007301, 351.0], [89.022903, 857.0], [95.012398, 85.0], [96.0075, 98.0], [96.958603, 999.0], [96.968102, 916.0], [99.007301, 84.0], [100.038902, 108.0], [101.022903, 441.0], [103.002296, 258.0], [110.071098, 300.0], [113.023003, 879.0], [113.034203, 116.0], [115.002098, 97.0], [115.086197, 89.0], [119.0336, 215.0], [120.010696, 102.0], [124.005997, 429.0], [124.989998, 261.0], [128.033707, 169.0], [129.018005, 93.0], [131.033905, 269.0], [133.013107, 100.0], [138.969193, 93.0], [143.045197, 129.0], [149.044296, 151.0], [153.029602, 121.0], [154.061005, 376.0], [155.044998, 83.0], [166.016602, 146.0], [179.057297, 191.0], [193.0345, 592.0], [199.036499, 87.0], [209.140305, 207.0], [253.130493, 679.0], [325.151306, 406.0], [396.114502, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 206.0579 Da; putative annotation: N/A; putative formula: C11H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:2499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329410", "EXTRACTSCAN": "7871", "SCANS": "7871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9610000000-e05cd25041c4f9a885b4"}, "peaks": [[55.226299, 74.0], [57.033199, 145.0], [59.012299, 272.0], [65.925003, 76.0], [71.012398, 188.0], [71.123497, 82.0], [72.991699, 117.0], [75.007401, 104.0], [75.427803, 81.0], [85.027901, 588.0], [87.007202, 156.0], [89.022903, 184.0], [95.012497, 223.0], [96.166496, 90.0], [99.007301, 236.0], [103.742897, 99.0], [113.023201, 490.0], [117.018097, 153.0], [118.313004, 83.0], [161.023193, 999.0], [175.348999, 84.0], [205.050201, 392.0], [300.8479, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 240.0639 Da; putative annotation: N/A; putative formula: C12H16OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329411", "EXTRACTSCAN": "7872", "SCANS": "7872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9710000000-75747db7a1bd2735bedb"}, "peaks": [[59.0126, 999.0], [59.291901, 71.0], [68.996902, 378.0], [70.8694, 162.0], [71.012497, 448.0], [73.028, 109.0], [85.028099, 200.0], [89.023102, 378.0], [93.033401, 123.0], [95.048897, 131.0], [101.022903, 271.0], [105.663002, 74.0], [113.022697, 197.0], [117.973, 83.0], [119.033798, 156.0], [119.315498, 82.0], [133.675705, 74.0], [137.059601, 499.0], [153.054398, 181.0], [163.212799, 97.0], [181.049194, 173.0], [195.065094, 525.0], [239.055496, 187.0], [257.066498, 371.0], [387.200897, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eugenitol (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329412", "EXTRACTSCAN": "7873", "SCANS": "7873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2190000000-6ffb38702b74067b110e"}, "peaks": [[73.550003, 12.0], [77.0382, 86.0], [79.017601, 64.0], [79.955902, 31.0], [81.033096, 35.0], [83.012299, 37.0], [93.033096, 31.0], [95.048798, 39.0], [96.958603, 17.0], [119.048698, 45.0], [121.027802, 44.0], [123.043404, 12.0], [159.043198, 13.0], [161.059097, 52.0], [162.030106, 14.0], [163.038696, 62.0], [190.025299, 17.0], [194.100098, 14.0], [205.049606, 999.0], [226.907196, 14.0], [249.0401, 203.0], [249.078796, 52.0], [249.112396, 43.0], [249.145706, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 162.0012 Da; putative annotation: N/A; putative formula: C4H7N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329413", "EXTRACTSCAN": "7874", "SCANS": "7874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-4903000000-674c9908f59c39f3b2ed"}, "peaks": [[59.018002, 353.0], [71.016899, 387.0], [73.032501, 14.0], [83.015701, 15.0], [85.0317, 59.0], [87.010902, 24.0], [89.026604, 422.0], [90.030602, 40.0], [95.015701, 27.0], [101.026199, 363.0], [102.029503, 11.0], [107.037003, 24.0], [113.025902, 383.0], [114.0289, 19.0], [119.036003, 538.0], [120.0392, 29.0], [125.0261, 18.0], [131.035904, 128.0], [143.036301, 149.0], [149.0466, 139.0], [161.046295, 271.0], [162.049896, 15.0], [179.056793, 698.0], [180.060501, 44.0], [341.110413, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:205060 (delta mass: 162.0536 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329414", "EXTRACTSCAN": "7875", "SCANS": "7875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0900000000-6f084087a10b60334eb9"}, "peaks": [[87.007202, 84.0], [101.061501, 68.0], [116.055397, 97.0], [128.050507, 63.0], [131.034103, 257.0], [144.043503, 229.0], [144.054703, 54.0], [145.050293, 135.0], [146.0616, 999.0], [190.052505, 463.0], [273.183899, 260.0], [352.226196, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Hydroxyphenyllactic acid (delta mass: 180.0633 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:1288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329415", "EXTRACTSCAN": "7876", "SCANS": "7876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0910000000-20b66de73e62d7d42e28"}, "peaks": [[117.031403, 13.0], [119.0513, 155.0], [121.0299, 17.0], [122.893898, 31.0], [134.038605, 62.0], [135.045898, 306.0], [163.041, 386.0], [178.917099, 26.0], [179.038895, 16.0], [180.479004, 16.0], [181.051193, 999.0], [188.052002, 16.0], [197.057495, 22.0], [219.0802, 38.0], [227.073105, 12.0], [231.102005, 12.0], [235.077606, 24.0], [237.097794, 37.0], [253.0896, 47.0], [270.957397, 13.0], [271.073486, 26.0], [281.094788, 60.0], [293.065613, 20.0], [299.094086, 58.0], [343.086792, 15.0], [361.095703, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 210.0888 Da; putative annotation: N/A; putative formula: C11H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329416", "EXTRACTSCAN": "7877", "SCANS": "7877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5900000000-810e9383c7582497103c"}, "peaks": [[58.004601, 23.0], [59.012501, 544.0], [71.012398, 298.0], [72.991699, 37.0], [73.027901, 14.0], [83.012199, 19.0], [85.028, 61.0], [87.0075, 14.0], [89.023003, 438.0], [93.033203, 200.0], [95.012497, 23.0], [101.023003, 187.0], [107.048698, 15.0], [108.019997, 11.0], [113.023003, 142.0], [119.033798, 132.0], [119.048798, 143.0], [121.028099, 11.0], [135.044006, 24.0], [136.015305, 165.0], [137.023102, 999.0], [137.059006, 15.0], [138.055099, 49.0], [149.023407, 45.0], [151.038803, 69.0], [179.017395, 12.0], [179.022202, 11.0], [179.033905, 621.0], [209.044907, 45.0], [239.055603, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 120.0212 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329417", "EXTRACTSCAN": "7878", "SCANS": "7878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0900000000-0a5247cc61aa313ef98c"}, "peaks": [[65.003197, 16.0], [83.013802, 136.0], [95.013901, 26.0], [97.029503, 12.0], [109.029503, 260.0], [123.008698, 18.0], [124.016602, 46.0], [125.024399, 67.0], [126.027802, 14.0], [138.032303, 188.0], [139.0401, 37.0], [148.016693, 10.0], [150.032196, 18.0], [151.003693, 31.0], [165.019302, 58.0], [166.0271, 684.0], [177.019302, 25.0], [178.0271, 15.0], [181.050598, 999.0], [193.050598, 111.0], [202.078796, 61.0], [285.076904, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 272.1644 Da; putative annotation: N/A; putative formula: C15H20N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329418", "EXTRACTSCAN": "7879", "SCANS": "7879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9510100000-a6cdc97a073092284720"}, "peaks": [[52.829399, 54.0], [59.014198, 999.0], [62.518101, 61.0], [64.617104, 69.0], [71.014099, 839.0], [73.029602, 327.0], [79.590698, 65.0], [83.014702, 131.0], [85.029503, 319.0], [89.024696, 630.0], [99.009499, 88.0], [101.024696, 827.0], [111.009399, 70.0], [113.0242, 343.0], [125.024498, 67.0], [131.036301, 303.0], [148.908295, 67.0], [149.045197, 88.0], [161.045807, 330.0], [184.320694, 62.0], [218.870895, 124.0], [233.066193, 69.0], [289.163208, 302.0], [421.067688, 166.0], [421.197113, 565.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 298.157 Da; putative annotation: N/A; putative formula: C19H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G2:scan:1002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329419", "EXTRACTSCAN": "7880", "SCANS": "7880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9303100000-78475026d386b775fd3f"}, "peaks": [[50.9007, 52.0], [55.533298, 54.0], [56.504299, 46.0], [59.013199, 999.0], [63.728901, 58.0], [65.520897, 57.0], [71.013298, 463.0], [72.9925, 66.0], [85.028999, 101.0], [89.0242, 382.0], [95.013496, 72.0], [99.009003, 75.0], [101.024498, 360.0], [101.894897, 64.0], [113.024597, 230.0], [144.431503, 60.0], [149.061295, 233.0], [163.429901, 59.0], [242.279907, 69.0], [290.5242, 69.0], [297.15329, 97.0], [315.159485, 836.0], [315.1922, 78.0], [455.157806, 71.0], [477.213013, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 294.1071 Da; putative annotation: N/A; putative formula: C11H22N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329420", "EXTRACTSCAN": "7881", "SCANS": "7881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1901000000-13bb640d4ab129e91118"}, "peaks": [[53.219898, 10.0], [59.012402, 49.0], [71.012398, 176.0], [85.028, 54.0], [89.022903, 216.0], [95.012497, 45.0], [101.023201, 24.0], [113.023102, 999.0], [113.034599, 29.0], [119.033699, 28.0], [131.035095, 20.0], [131.044998, 143.0], [143.033798, 77.0], [149.044998, 15.0], [161.044495, 885.0], [162.047897, 26.0], [179.055206, 286.0], [216.126694, 12.0], [341.108795, 299.0], [369.627991, 13.0], [372.007996, 13.0], [395.507111, 16.0], [421.037689, 11.0], [503.163208, 245.0], [504.160889, 23.0], [635.218506, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 697.5496 Da; putative annotation: N/A; putative formula: C40H75NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.574000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E5_Bell_pepper:scan:4194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329421", "EXTRACTSCAN": "7882", "SCANS": "7882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9510010100-579de6cd645b6e14918b"}, "peaks": [[55.017899, 13.0], [58.005001, 23.0], [59.013199, 999.0], [59.015701, 19.0], [61.987499, 52.0], [71.013, 592.0], [72.992401, 42.0], [73.028503, 10.0], [83.013496, 29.0], [85.028801, 94.0], [87.008301, 24.0], [88.039703, 12.0], [89.024101, 769.0], [95.013397, 43.0], [100.960503, 58.0], [101.0242, 547.0], [113.024498, 299.0], [119.034698, 321.0], [125.097198, 12.0], [131.035095, 30.0], [143.034698, 61.0], [149.0466, 30.0], [161.024902, 44.0], [161.045807, 46.0], [179.054993, 110.0], [219.029602, 11.0], [235.207504, 13.0], [237.225494, 24.0], [253.253296, 215.0], [278.248688, 92.0], [281.249786, 50.0], [298.274506, 13.0], [299.258789, 83.0], [306.243896, 11.0], [324.291809, 86.0], [531.381775, 11.0], [532.370728, 11.0], [560.503479, 275.0], [578.511719, 105.0], [740.567871, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 146.0367 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:2310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329422", "EXTRACTSCAN": "7883", "SCANS": "7883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5900000000-3798ea6d857defe65ee2"}, "peaks": [[50.056999, 13.0], [51.744301, 11.0], [55.0182, 19.0], [57.034, 140.0], [59.0131, 67.0], [61.133202, 15.0], [63.033199, 15.0], [65.283699, 14.0], [67.018303, 63.0], [70.962502, 12.0], [71.013298, 91.0], [72.992699, 33.0], [74.167801, 14.0], [81.033997, 18.0], [83.013199, 17.0], [84.021301, 49.0], [85.029198, 999.0], [87.008499, 47.0], [93.034401, 373.0], [96.960403, 16.0], [103.004204, 15.0], [109.029297, 26.0], [111.045097, 68.0], [117.0345, 110.0], [119.050201, 278.0], [127.040398, 30.0], [129.019394, 25.0], [137.0242, 46.0], [139.039001, 19.0], [145.029495, 379.0], [147.029999, 213.0], [149.060898, 18.0], [155.035095, 56.0], [161.023895, 16.0], [163.040298, 202.0], [168.173904, 15.0], [173.045502, 707.0], [187.815399, 14.0], [191.019806, 696.0], [191.056, 634.0], [205.050797, 19.0], [211.038193, 15.0], [293.066589, 26.0], [300.028412, 14.0], [337.058502, 18.0], [337.095093, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 386.1211 Da; putative annotation: Oleoside 11-methyl ester; putative formula: C17H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:2259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329423", "EXTRACTSCAN": "7884", "SCANS": "7884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-106r-9510100000-ad2b43e4fa8e9bac75d5"}, "peaks": [[51.4883, 194.0], [53.316799, 214.0], [57.3932, 178.0], [59.0126, 999.0], [68.996803, 267.0], [69.033203, 230.0], [69.930496, 889.0], [71.012398, 882.0], [77.348602, 185.0], [89.023102, 565.0], [95.049004, 361.0], [96.7808, 366.0], [101.023201, 625.0], [113.022903, 439.0], [118.149002, 271.0], [121.028198, 287.0], [126.494499, 212.0], [127.038597, 274.0], [139.002197, 273.0], [139.998505, 215.0], [149.717499, 171.0], [179.054993, 508.0], [241.070099, 379.0], [273.298798, 208.0], [280.823608, 199.0], [385.109009, 237.0], [394.895294, 220.0], [403.125305, 856.0], [501.520691, 250.0], [565.170715, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 336.1583 Da; putative annotation: Propofol .beta.-D-glucuronide; putative formula: C18H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_9NEG:scan:5338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329424", "EXTRACTSCAN": "7885", "SCANS": "7885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4903150000-4d5043567a53d4f96ac3"}, "peaks": [[52.5508, 24.0], [60.4189, 21.0], [69.448402, 30.0], [71.013496, 66.0], [72.035202, 20.0], [72.992699, 28.0], [75.0084, 91.0], [75.432503, 21.0], [82.050301, 24.0], [85.029503, 495.0], [87.008598, 53.0], [92.565399, 21.0], [95.013901, 163.0], [96.959801, 100.0], [99.008698, 124.0], [103.003502, 60.0], [113.024498, 999.0], [115.003502, 40.0], [117.019302, 43.0], [121.502296, 21.0], [129.019394, 48.0], [133.014297, 25.0], [134.037399, 291.0], [135.649902, 23.0], [135.731293, 23.0], [149.060303, 29.0], [151.991302, 23.0], [175.025101, 307.0], [193.035904, 33.0], [193.050903, 428.0], [271.572906, 21.0], [276.201385, 26.0], [315.254486, 34.0], [331.706207, 25.0], [335.150696, 440.0], [335.186005, 52.0], [335.223511, 289.0], [398.434204, 23.0], [435.792999, 23.0], [443.211609, 314.0], [511.184204, 531.0], [511.255402, 949.0], [511.401703, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 148.0721 Da; putative annotation: L-Fucitol; putative formula: C6H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:1500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329425", "EXTRACTSCAN": "7886", "SCANS": "7886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9500000000-3c24074bc496edae9f23"}, "peaks": [[59.014198, 999.0], [61.988602, 103.0], [71.014297, 282.0], [71.054398, 147.0], [73.029503, 50.0], [85.028397, 214.0], [89.0252, 589.0], [117.054901, 582.0], [127.037804, 98.0], [147.065201, 441.0], [149.070206, 71.0], [163.060593, 167.0], [253.159103, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 354.0951 Da; putative annotation: 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid; putative formula: C16H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E40_NEG:scan:2228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329426", "EXTRACTSCAN": "7887", "SCANS": "7887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9510100000-e548b16f2149c0524aab"}, "peaks": [[52.510799, 90.0], [59.012501, 999.0], [61.915199, 107.0], [68.996902, 135.0], [71.012398, 486.0], [85.027702, 134.0], [87.007401, 208.0], [89.023003, 405.0], [101.023201, 387.0], [102.472198, 93.0], [104.701599, 87.0], [113.023201, 127.0], [119.033096, 136.0], [121.028, 139.0], [129.018097, 164.0], [158.830002, 117.0], [179.054993, 286.0], [181.878799, 89.0], [223.060501, 238.0], [238.233093, 105.0], [403.122009, 194.0], [476.234497, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 244.0701 Da; putative annotation: N/A; putative formula: C10H16N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_76_Top10_posneg:scan:1456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329427", "EXTRACTSCAN": "7888", "SCANS": "7888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-f000298de234245322d8"}, "peaks": [[71.013, 14.0], [71.013298, 25.0], [71.013603, 33.0], [71.013802, 27.0], [71.014099, 15.0], [72.992104, 23.0], [72.992401, 51.0], [72.992699, 81.0], [72.992996, 87.0], [72.993301, 58.0], [72.993599, 28.0], [75.007004, 13.0], [75.007301, 28.0], [75.007698, 79.0], [75.008003, 202.0], [75.008301, 336.0], [75.008598, 416.0], [75.008904, 310.0], [75.009201, 174.0], [75.009499, 49.0], [89.024002, 15.0], [89.024399, 20.0], [89.024803, 16.0], [117.0186, 21.0], [117.019203, 30.0], [117.019798, 25.0], [117.020401, 15.0], [135.026199, 16.0], [135.026993, 45.0], [135.027695, 162.0], [135.028503, 465.0], [135.029205, 789.0], [135.029999, 999.0], [135.030701, 760.0], [135.031494, 439.0], [135.032196, 143.0], [135.032898, 38.0], [153.029007, 31.0], [153.029907, 51.0], [153.030807, 60.0], [153.031693, 43.0], [153.032593, 23.0], [193.033295, 16.0], [193.034607, 25.0], [193.035797, 26.0], [193.037094, 17.0], [243.059998, 21.0], [243.061798, 35.0], [243.063599, 36.0], [243.065399, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 273.137 Da; putative annotation: N/A; putative formula: C9H19N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329428", "EXTRACTSCAN": "7889", "SCANS": "7889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-4790200000-4e39d651abe86f74cc3a"}, "peaks": [[59.013599, 64.0], [71.013603, 38.0], [72.992798, 16.0], [75.008598, 51.0], [85.024902, 10.0], [85.029404, 128.0], [87.008499, 19.0], [89.0243, 14.0], [95.013802, 51.0], [97.029297, 29.0], [99.008797, 53.0], [103.003601, 54.0], [113.024399, 520.0], [113.032501, 17.0], [114.027298, 10.0], [115.003304, 21.0], [117.019302, 34.0], [129.018906, 25.0], [157.013397, 15.0], [175.024704, 137.0], [272.129303, 999.0], [272.191986, 14.0], [448.160889, 228.0], [448.218292, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 251.1523 Da; putative annotation: N/A; putative formula: C14H21NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329429", "EXTRACTSCAN": "7890", "SCANS": "7890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3910000000-36cd3e63067648a963bc"}, "peaks": [[57.034199, 18.0], [59.013599, 135.0], [71.013702, 87.0], [72.992897, 20.0], [73.029404, 14.0], [75.008598, 62.0], [85.0242, 15.0], [85.029404, 299.0], [87.008797, 51.0], [89.0242, 25.0], [95.013802, 106.0], [97.029404, 10.0], [99.008698, 120.0], [100.003998, 820.0], [103.003601, 87.0], [111.008598, 11.0], [113.024399, 999.0], [115.003502, 39.0], [117.019203, 88.0], [129.019302, 46.0], [134.037003, 37.0], [149.060699, 373.0], [157.014404, 23.0], [175.024994, 257.0], [175.039993, 42.0], [189.0923, 16.0], [206.082397, 19.0], [232.134995, 22.0], [242.012894, 22.0], [250.045105, 11.0], [250.072098, 324.0], [250.144394, 166.0], [426.10611, 26.0], [426.178802, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180639-02!2-[[4-[4-(2,4-dimethoxy-6-methylbenzoyl)oxy-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid (delta mass: 729.223 Da; putative annotation: N/A; putative formula: C30H39N3O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1457.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_RG11_01_3193:scan:330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329430", "EXTRACTSCAN": "7891", "SCANS": "7891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0950010700-1bf1433cc5ea6265500f"}, "peaks": [[88.040199, 28.0], [114.019798, 633.0], [123.044601, 460.0], [132.044205, 11.0], [135.0466, 10.0], [148.041199, 14.0], [149.023605, 100.0], [166.0495, 25.0], [167.0345, 30.0], [176.071701, 123.0], [177.076599, 13.0], [194.080795, 70.0], [220.060699, 157.0], [238.071503, 623.0], [239.072495, 52.0], [280.079803, 16.0], [311.076599, 24.0], [344.091492, 10.0], [345.095215, 22.0], [346.096893, 12.0], [566.168213, 213.0], [567.174194, 56.0], [728.219788, 999.0], [729.223389, 271.0], [730.224121, 33.0], [731.236572, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385721-01![(2R,3R,4S,5R,6S)-6-[5,7-dihydroxy-4-oxo-2-(3,4,5-trihydroxyphenyl)chromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 632.0879 Da; putative annotation: N/A; putative formula: C36H25O5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1263.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_BG9_01_3287:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329431", "EXTRACTSCAN": "7892", "SCANS": "7892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0018209000-dd502ed75869a162561e"}, "peaks": [[141.017105, 14.0], [163.001404, 19.0], [164.0103, 13.0], [165.004303, 10.0], [169.012207, 29.0], [178.999496, 32.0], [244.026596, 13.0], [259.018585, 23.0], [270.011414, 22.0], [271.028412, 57.0], [287.022003, 23.0], [299.008209, 36.0], [299.851196, 16.0], [315.437897, 10.0], [316.021301, 977.0], [317.027588, 215.0], [318.02771, 20.0], [353.028015, 11.0], [479.082794, 341.0], [479.19339, 13.0], [480.093597, 53.0], [631.089722, 999.0], [631.570801, 14.0], [632.09491, 258.0], [632.254089, 13.0], [633.099915, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 235.0971 Da; putative annotation: N/A; putative formula: C12H9N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:13363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329432", "EXTRACTSCAN": "7893", "SCANS": "7893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9510000000-a0be6dd0b9680590a52e"}, "peaks": [[44.998402, 31.0], [46.128399, 38.0], [59.014, 999.0], [59.019001, 45.0], [69.035202, 26.0], [71.014, 353.0], [73.0298, 52.0], [79.718697, 18.0], [80.903999, 19.0], [83.014099, 46.0], [85.0298, 84.0], [87.009399, 70.0], [89.024498, 574.0], [97.030098, 58.0], [101.024399, 375.0], [113.024696, 174.0], [115.753098, 19.0], [118.041496, 44.0], [119.035301, 184.0], [125.025299, 88.0], [131.0354, 21.0], [143.035095, 62.0], [146.444595, 20.0], [161.046204, 77.0], [179.056107, 222.0], [179.751007, 21.0], [185.047806, 24.0], [186.066498, 31.0], [221.067795, 70.0], [233.440002, 22.0], [235.080307, 102.0], [253.093201, 80.0], [263.078186, 42.0], [305.087311, 25.0], [414.151611, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 234.1105 Da; putative annotation: N/A; putative formula: C10H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:10615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329433", "EXTRACTSCAN": "7894", "SCANS": "7894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-5987000000-d8664f32ba173b48722e"}, "peaks": [[57.033901, 22.0], [59.013302, 65.0], [71.013397, 39.0], [83.050003, 481.0], [84.0532, 27.0], [85.029198, 24.0], [89.0243, 33.0], [95.050003, 27.0], [101.060799, 109.0], [109.029602, 160.0], [112.985603, 27.0], [113.024498, 11.0], [115.076599, 56.0], [121.029602, 514.0], [122.032898, 40.0], [125.024399, 34.0], [143.071198, 19.0], [147.045197, 117.0], [169.014206, 70.0], [179.071503, 82.0], [180.0746, 12.0], [205.087006, 999.0], [206.090302, 146.0], [217.087006, 22.0], [300.998505, 11.0], [327.123688, 807.0], [328.127197, 177.0], [329.130798, 12.0], [459.165588, 41.0], [561.23291, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329434", "EXTRACTSCAN": "7895", "SCANS": "7895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9740000000-93cd8d5b63710613c435"}, "peaks": [[59.012798, 999.0], [71.012802, 413.0], [74.024101, 120.0], [75.007896, 232.0], [79.096397, 129.0], [83.069603, 120.0], [83.076302, 124.0], [85.028397, 199.0], [89.0233, 423.0], [90.7285, 144.0], [99.007698, 159.0], [101.023598, 374.0], [113.023201, 211.0], [129.018097, 253.0], [131.034103, 229.0], [132.286499, 119.0], [146.958603, 222.0], [147.956604, 366.0], [163.037994, 128.0], [177.039398, 280.0], [187.535095, 133.0], [193.098602, 187.0], [237.0616, 566.0], [237.092606, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotriose - 40.0 eV (delta mass: 252.086 Da; putative annotation: N/A; putative formula: C10H12N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329435", "EXTRACTSCAN": "7896", "SCANS": "7896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hb9-4921000000-471abb3c9147506ae2b9"}, "peaks": [[55.038799, 37.0], [59.012798, 216.0], [60.598598, 37.0], [67.180603, 34.0], [71.012802, 233.0], [73.028397, 335.0], [83.012901, 103.0], [85.028297, 43.0], [87.007401, 47.0], [87.540001, 40.0], [88.987099, 38.0], [89.0233, 420.0], [97.028603, 193.0], [101.023399, 743.0], [101.714798, 38.0], [113.0233, 204.0], [115.038803, 62.0], [119.033897, 158.0], [128.033905, 52.0], [130.645996, 40.0], [131.033798, 85.0], [143.033905, 161.0], [148.987595, 41.0], [149.044998, 67.0], [161.0448, 999.0], [179.055496, 775.0], [194.766602, 39.0], [201.968094, 35.0], [221.066498, 464.0], [222.896194, 39.0], [251.077301, 265.0], [251.111496, 57.0], [263.078796, 84.0], [281.087189, 80.0], [306.204193, 58.0], [341.108398, 91.0], [383.120087, 476.0], [545.168884, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 259.0696 Da; putative annotation: N/A; putative formula: C10H13NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329436", "EXTRACTSCAN": "7897", "SCANS": "7897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9710000000-dfa51fb729b093607798"}, "peaks": [[50.001701, 132.0], [59.0126, 999.0], [65.475403, 121.0], [69.033501, 141.0], [70.2407, 419.0], [71.012604, 562.0], [78.957497, 158.0], [85.028297, 249.0], [86.155502, 131.0], [87.043701, 223.0], [89.0233, 217.0], [96.780403, 205.0], [98.023903, 193.0], [101.023399, 123.0], [113.0233, 170.0], [113.965401, 125.0], [114.018204, 200.0], [115.038597, 345.0], [127.002296, 169.0], [140.034302, 246.0], [179.054703, 297.0], [180.066803, 193.0], [181.069504, 231.0], [186.076096, 646.0], [192.221497, 143.0], [196.060806, 171.0], [214.072601, 185.0], [240.733307, 125.0], [251.076401, 136.0], [268.403412, 122.0], [343.838196, 111.0], [382.56839, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Terphenyllin (delta mass: 1000.9607 Da; putative annotation: N/A; putative formula: C66H128O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1338.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_RA8_01_8258:scan:483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329437", "EXTRACTSCAN": "7898", "SCANS": "7898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0009500000-9f13af57b21f04b65ebe"}, "peaks": [[209.206604, 14.0], [251.073502, 15.0], [279.063507, 52.0], [289.047211, 10.0], [290.055511, 14.0], [290.987915, 12.0], [307.06131, 399.0], [308.062714, 12.0], [322.083405, 155.0], [323.084198, 40.0], [335.083588, 15.0], [337.109009, 999.0], [338.110992, 102.0], [417.064911, 907.0], [418.074493, 149.0], [419.071991, 44.0], [420.071991, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 294.0423 Da; putative annotation: N/A; putative formula: C11H10N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329438", "EXTRACTSCAN": "7899", "SCANS": "7899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-9750000000-911e1e85ece961e5a5de"}, "peaks": [[58.006001, 24.0], [59.010399, 17.0], [59.013901, 507.0], [71.014, 313.0], [72.0093, 62.0], [72.993202, 31.0], [74.025002, 120.0], [85.029701, 44.0], [87.009003, 14.0], [89.024597, 405.0], [89.030899, 21.0], [95.013901, 13.0], [101.024597, 155.0], [113.024399, 123.0], [116.0411, 15.0], [116.050697, 531.0], [119.035103, 146.0], [119.044403, 12.0], [130.066498, 20.0], [131.035202, 22.0], [142.066406, 134.0], [143.035294, 36.0], [159.092697, 35.0], [161.045593, 37.0], [179.050507, 39.0], [192.914398, 11.0], [203.046997, 19.0], [203.070007, 999.0], [323.053711, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(18:0_0:0) - [2-hydroxy-3-[hydroxy-[2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate (delta mass: 600.3289 Da; putative annotation: N/A; putative formula: C28H49N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1199.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S04:scan:2318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329439", "EXTRACTSCAN": "7900", "SCANS": "7900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0141090000-f3e92e49355f7d895a1e"}, "peaks": [[97.032997, 12.0], [129.740601, 12.0], [136.345703, 13.0], [152.995895, 192.0], [241.012497, 166.0], [283.264709, 339.0], [284.268005, 15.0], [300.962189, 49.0], [315.049194, 96.0], [386.479401, 12.0], [419.256714, 22.0], [599.206726, 23.0], [599.320374, 999.0], [599.432129, 24.0], [600.32312, 98.0], [673.272522, 16.0], [801.397522, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 38.0317 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:BP_906_NEG:scan:1409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329440", "EXTRACTSCAN": "7901", "SCANS": "7901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0090530000-38c9f1675fb0b28cd768"}, "peaks": [[137.101898, 11.0], [189.096497, 19.0], [194.546997, 11.0], [206.268204, 16.0], [216.597305, 10.0], [219.325806, 11.0], [222.315994, 10.0], [223.634995, 10.0], [230.805206, 11.0], [231.496902, 10.0], [232.625107, 12.0], [290.670013, 11.0], [295.07431, 28.0], [295.104614, 59.0], [295.134491, 999.0], [296.13501, 53.0], [297.14151, 92.0], [323.098511, 15.0], [345.273193, 11.0], [362.480286, 11.0], [411.205505, 16.0], [469.247314, 37.0], [471.000488, 11.0], [475.195496, 275.0], [477.213409, 482.0], [491.500488, 11.0], [513.313904, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 129.1454 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329441", "EXTRACTSCAN": "7902", "SCANS": "7902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-ce52334474ba8554b52d"}, "peaks": [[79.954498, 209.0], [80.962997, 18.0], [119.048599, 14.0], [134.059799, 21.0], [147.030304, 89.0], [160.037201, 32.0], [162.054306, 999.0], [211.098099, 20.0], [242.012695, 19.0], [291.197601, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 27.9971 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No1_EtOAc_67_1_742_sub:scan:1144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329442", "EXTRACTSCAN": "7903", "SCANS": "7903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-2900000000-a48ba4b8b68e019eda7c"}, "peaks": [[67.0177, 202.0], [75.027397, 163.0], [91.018997, 238.0], [93.032799, 194.0], [109.025299, 186.0], [134.191605, 210.0], [135.012207, 416.0], [137.025101, 999.0], [137.099197, 242.0], [138.049698, 135.0], [152.016403, 135.0], [165.014801, 194.0], [165.031799, 198.0], [165.052704, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 442.16 Da; putative annotation: N/A; putative formula: C20H22N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_T:scan:932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329443", "EXTRACTSCAN": "7904", "SCANS": "7904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5930000000-8a76251809d60399899d"}, "peaks": [[50.463402, 12.0], [53.985199, 12.0], [57.0336, 21.0], [59.013, 157.0], [63.6408, 11.0], [64.783401, 11.0], [64.908401, 12.0], [68.3936, 14.0], [71.013298, 35.0], [75.008102, 119.0], [85.028999, 424.0], [87.0084, 55.0], [95.013702, 155.0], [99.008499, 162.0], [103.003502, 68.0], [113.024399, 999.0], [114.027702, 23.0], [117.019501, 79.0], [118.966599, 25.0], [121.065804, 281.0], [123.251701, 12.0], [129.019501, 63.0], [175.024994, 240.0], [196.977295, 76.0], [201.023407, 96.0], [297.097687, 659.0], [298.101501, 27.0], [401.127014, 17.0], [415.273102, 15.0], [423.534088, 14.0], [617.182312, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-O-Methylguanosine (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:30:scan:633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329444", "EXTRACTSCAN": "7905", "SCANS": "7905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0590000000-cf5213fdd5ebcff54cfc"}, "peaks": [[54.501499, 18.0], [104.379601, 19.0], [108.019203, 24.0], [133.014999, 65.0], [145.096603, 21.0], [149.0345, 19.0], [150.041397, 609.0], [191.044006, 18.0], [206.068207, 45.0], [219.590195, 18.0], [236.575104, 18.0], [244.047806, 50.0], [247.563004, 19.0], [274.779114, 19.0], [296.100189, 999.0], [342.173615, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 82.1987 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project10_P1_A_Blank05_Neg_24May18_Lola-WCSH7804:scan:1681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329445", "EXTRACTSCAN": "7906", "SCANS": "7906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0960000000-d9dcf2825c96a1dcb508"}, "peaks": [[141.063599, 164.0], [199.054703, 999.0], [237.268799, 496.0], [251.130707, 146.0], [263.395386, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 372.1576 Da; putative annotation: N/A; putative formula: C21H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097141_n:scan:1163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329446", "EXTRACTSCAN": "7907", "SCANS": "7907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072i-9424300000-5a848e83e8bb76222c70"}, "peaks": [[59.009499, 39.0], [59.012402, 762.0], [61.441399, 25.0], [71.012398, 573.0], [73.028, 67.0], [75.007599, 22.0], [78.957497, 23.0], [83.012398, 81.0], [85.028297, 113.0], [87.007301, 37.0], [89.023003, 787.0], [95.012199, 33.0], [101.023102, 354.0], [101.059601, 73.0], [107.363197, 23.0], [112.9842, 28.0], [113.0233, 214.0], [119.0336, 174.0], [125.024002, 26.0], [125.096298, 34.0], [131.033997, 72.0], [143.106995, 40.0], [149.044495, 43.0], [154.939499, 22.0], [173.060303, 23.0], [174.955002, 27.0], [175.039703, 39.0], [179.071198, 38.0], [187.096603, 27.0], [189.139008, 22.0], [190.062698, 22.0], [202.0625, 32.0], [207.066193, 29.0], [209.096405, 29.0], [220.074203, 67.0], [234.586197, 22.0], [235.097595, 101.0], [243.123703, 33.0], [295.133698, 261.0], [311.094086, 34.0], [313.145111, 749.0], [326.116394, 45.0], [341.140686, 68.0], [356.126709, 40.0], [358.138214, 52.0], [359.14389, 71.0], [371.150085, 305.0], [439.391907, 28.0], [471.926514, 24.0], [475.197906, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329447", "EXTRACTSCAN": "7908", "SCANS": "7908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0900000000-112a7c8ccbbeb7129ca0"}, "peaks": [[80.963699, 21.0], [99.0438, 22.0], [107.048798, 30.0], [119.048897, 49.0], [121.028198, 40.0], [122.036003, 111.0], [123.0438, 34.0], [124.015602, 14.0], [125.023003, 16.0], [133.028198, 30.0], [135.0439, 161.0], [136.015396, 43.0], [137.059494, 999.0], [137.094498, 17.0], [145.028198, 49.0], [149.023407, 28.0], [151.038803, 15.0], [161.0233, 199.0], [163.038895, 474.0], [163.074799, 13.0], [178.026093, 25.0], [181.049606, 164.0], [207.029099, 75.0], [225.007294, 21.0], [225.040207, 65.0], [225.074203, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Pyrrole-3-propanoic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- (delta mass: 18.0933 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_100_1-neg:scan:2590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329448", "EXTRACTSCAN": "7909", "SCANS": "7909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0169000000-44339bb316b6c200de12"}, "peaks": [[125.019402, 16.0], [138.990707, 12.0], [152.046906, 33.0], [153.004105, 15.0], [162.047104, 13.0], [162.952896, 17.0], [167.0681, 13.0], [171.105194, 24.0], [183.101807, 12.0], [185.076706, 12.0], [193.064499, 17.0], [194.840897, 12.0], [197.054703, 28.0], [198.951904, 32.0], [206.150497, 13.0], [207.160599, 15.0], [209.152298, 17.0], [211.066193, 32.0], [213.058701, 20.0], [219.109497, 19.0], [221.092194, 28.0], [225.060898, 35.0], [237.116501, 27.0], [239.0849, 31.0], [247.198502, 13.0], [250.223206, 12.0], [251.115295, 19.0], [253.007797, 18.0], [255.142899, 33.0], [265.159485, 271.0], [267.201508, 74.0], [269.101196, 32.0], [281.176086, 21.0], [282.231598, 21.0], [283.163513, 273.0], [284.157593, 23.0], [285.154388, 20.0], [291.13559, 60.0], [294.764587, 12.0], [299.234406, 22.0], [304.681305, 37.0], [307.047211, 14.0], [308.155609, 45.0], [309.120789, 999.0], [309.984711, 71.0], [311.075287, 12.0], [311.902313, 17.0], [318.200409, 29.0], [326.465088, 32.0], [327.148407, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 446.1598 Da; putative annotation: N/A; putative formula: C17H22N10O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:11098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329449", "EXTRACTSCAN": "7910", "SCANS": "7910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5309000000-0a9bae874bca1a68c98a"}, "peaks": [[60.442402, 28.0], [60.503502, 31.0], [71.012901, 54.0], [71.075996, 35.0], [80.525002, 38.0], [84.508499, 37.0], [85.0028, 37.0], [89.023499, 131.0], [89.261803, 33.0], [89.444298, 33.0], [90.134399, 37.0], [92.2173, 72.0], [92.222298, 64.0], [95.323898, 32.0], [101.023003, 64.0], [114.7061, 40.0], [119.033997, 85.0], [161.044006, 47.0], [179.054504, 221.0], [341.105988, 999.0], [358.19751, 41.0], [408.377411, 43.0], [534.009827, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylulose 5-phosphate (delta mass: 42.0471 Da; putative annotation: N/A; putative formula: C3H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3A_neg:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329450", "EXTRACTSCAN": "7911", "SCANS": "7911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-5190000000-7a18f6c35165e633b626"}, "peaks": [[57.033501, 24.0], [59.012798, 86.0], [71.013, 30.0], [71.0495, 24.0], [72.992104, 28.0], [73.028297, 30.0], [78.958, 257.0], [83.049004, 23.0], [85.028603, 35.0], [87.007797, 21.0], [87.044296, 25.0], [95.049202, 36.0], [96.968498, 949.0], [97.064796, 24.0], [99.044502, 32.0], [115.038803, 30.0], [125.060097, 23.0], [127.075699, 25.0], [139.112, 24.0], [160.912201, 26.0], [165.127899, 47.0], [175.095901, 30.0], [176.906906, 42.0], [180.994995, 56.0], [183.011703, 92.0], [183.138504, 43.0], [185.025803, 34.0], [185.060806, 42.0], [204.9021, 59.0], [209.117798, 92.0], [216.927399, 97.0], [219.271103, 64.0], [224.985107, 23.0], [227.000504, 156.0], [227.020996, 31.0], [227.128006, 90.0], [228.928497, 159.0], [229.016495, 999.0], [229.047501, 26.0], [229.873703, 83.0], [230.019699, 103.0], [243.8535, 58.0], [244.923203, 214.0], [247.885696, 25.0], [253.108597, 70.0], [262.932587, 24.0], [270.926697, 23.0], [270.984497, 67.0], [271.118408, 235.0], [271.1521, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 366.9721 Da; putative annotation: N/A; putative formula: C17H9N3O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:5886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329451", "EXTRACTSCAN": "7912", "SCANS": "7912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4923000000-94984590c64efaf0284a"}, "peaks": [[57.0331, 22.0], [59.012299, 132.0], [71.012199, 31.0], [74.023201, 119.0], [75.007202, 71.0], [78.957497, 20.0], [85.027901, 278.0], [86.031197, 11.0], [87.007103, 22.0], [89.022697, 20.0], [95.0121, 118.0], [99.007004, 107.0], [103.002098, 72.0], [112.936302, 177.0], [113.022697, 999.0], [113.912003, 11.0], [114.026001, 30.0], [114.933403, 67.0], [115.0019, 26.0], [115.026901, 17.0], [117.017303, 41.0], [129.017593, 33.0], [157.012207, 19.0], [171.425903, 11.0], [175.022995, 349.0], [176.026993, 14.0], [192.064499, 78.0], [222.217804, 10.0], [222.238403, 16.0], [288.968414, 306.0], [290.965393, 167.0], [296.048401, 11.0], [324.944489, 28.0], [326.9422, 629.0], [327.943512, 10.0], [357.31311, 10.0], [541.997925, 132.0], [542.27002, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 235.9164 Da; putative annotation: N/A; putative formula: C8N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.941000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329452", "EXTRACTSCAN": "7913", "SCANS": "7913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4923000000-9d063707c5d28d9cff59"}, "peaks": [[59.012299, 162.0], [60.820999, 21.0], [61.986698, 52.0], [64.950897, 48.0], [70.664902, 23.0], [70.935501, 21.0], [71.012299, 48.0], [74.023102, 36.0], [75.007004, 77.0], [78.957603, 23.0], [85.028, 243.0], [86.030899, 27.0], [87.007202, 30.0], [89.022499, 40.0], [95.0121, 108.0], [99.007004, 98.0], [100.905602, 31.0], [103.002296, 51.0], [103.991302, 22.0], [112.936203, 56.0], [113.022697, 999.0], [113.046402, 33.0], [114.025902, 90.0], [114.933296, 228.0], [115.027, 68.0], [116.085999, 24.0], [117.017601, 35.0], [117.807899, 24.0], [121.706596, 22.0], [139.354996, 28.0], [172.022598, 70.0], [175.022903, 358.0], [176.026093, 36.0], [186.988693, 27.0], [243.465195, 32.0], [247.012894, 59.0], [288.966187, 23.0], [289.970886, 44.0], [290.965607, 369.0], [325.948212, 46.0], [326.942993, 55.0], [328.939514, 724.0], [408.4711, 24.0], [410.141815, 35.0], [410.85321, 22.0], [410.92981, 65.0], [411.140289, 31.0], [411.200592, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 287.9524 Da; putative annotation: N/A; putative formula: C6H9O7PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.977000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:5676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329453", "EXTRACTSCAN": "7914", "SCANS": "7914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7920400000-b0d1134d6335163480b7"}, "peaks": [[71.014099, 79.0], [75.009003, 58.0], [83.014099, 11.0], [85.0298, 512.0], [87.009201, 39.0], [89.024597, 23.0], [95.014297, 253.0], [99.009201, 166.0], [100.934097, 11.0], [103.004204, 59.0], [111.009003, 12.0], [113.024902, 999.0], [115.004204, 41.0], [117.019897, 55.0], [129.019806, 47.0], [157.014801, 14.0], [175.025803, 203.0], [215.166199, 10.0], [241.182602, 49.0], [242.185593, 11.0], [277.218689, 10.0], [286.945587, 195.0], [287.224915, 88.0], [419.355804, 44.0], [462.289612, 98.0], [462.333496, 39.0], [462.368988, 20.0], [462.978912, 178.0], [463.258911, 131.0], [463.292511, 19.0], [463.345398, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid (delta mass: 336.0816 Da; putative annotation: N/A; putative formula: C22H13N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_RA4_01_2966:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329454", "EXTRACTSCAN": "7915", "SCANS": "7915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-0190000000-8c919c90e1040bf1bd70"}, "peaks": [[116.456902, 18.0], [128.621399, 15.0], [143.047302, 13.0], [145.061005, 17.0], [160.012894, 14.0], [160.882507, 21.0], [161.0242, 62.0], [161.051804, 13.0], [162.962204, 11.0], [173.022903, 26.0], [176.012405, 24.0], [186.036102, 12.0], [187.036301, 38.0], [188.009293, 79.0], [189.018799, 15.0], [190.024704, 12.0], [191.038498, 16.0], [191.071899, 18.0], [199.042801, 14.0], [201.053101, 39.0], [204.041, 54.0], [205.014496, 65.0], [205.046799, 107.0], [206.022095, 929.0], [207.017502, 13.0], [208.634598, 10.0], [211.037292, 44.0], [211.076096, 10.0], [216.043198, 100.0], [217.051102, 127.0], [219.066605, 341.0], [227.075699, 12.0], [229.0504, 999.0], [247.061798, 452.0], [248.0728, 14.0], [255.071899, 19.0], [273.07309, 75.0], [278.046204, 50.0], [291.087402, 69.0], [335.07959, 212.0], [336.081696, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 126.0681 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E1:scan:564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329455", "EXTRACTSCAN": "7916", "SCANS": "7916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9310000000-cd9e807a5f6d8a672593"}, "peaks": [[51.212002, 95.0], [55.040199, 105.0], [55.641701, 101.0], [57.033901, 236.0], [57.208401, 102.0], [59.013302, 999.0], [65.911201, 123.0], [66.597603, 111.0], [73.0289, 153.0], [84.2117, 112.0], [85.029099, 214.0], [87.044998, 190.0], [99.045197, 270.0], [112.8769, 146.0], [113.061096, 140.0], [125.060997, 286.0], [137.161301, 129.0], [153.091904, 129.0], [189.1138, 171.0], [241.143799, 218.0], [259.154907, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 513.1666 Da; putative annotation: N/A; putative formula: C25H28N3O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329456", "EXTRACTSCAN": "7917", "SCANS": "7917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0900800000-26c856a5b60c137df191"}, "peaks": [[59.013599, 19.0], [71.013702, 15.0], [72.993103, 38.0], [89.024399, 30.0], [101.024002, 16.0], [103.0037, 33.0], [111.249001, 10.0], [113.024498, 36.0], [114.786301, 12.0], [131.035004, 45.0], [153.017807, 19.0], [175.024704, 25.0], [185.097, 13.0], [193.017105, 26.0], [193.035294, 852.0], [215.017899, 69.0], [270.425903, 11.0], [289.008209, 23.0], [349.038086, 34.0], [391.050293, 19.0], [409.002686, 18.0], [409.013489, 14.0], [409.059814, 999.0], [569.835388, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP031511 Pseudouridine|5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione (delta mass: 370.1106 Da; putative annotation: N/A; putative formula: C11H18N10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329457", "EXTRACTSCAN": "7918", "SCANS": "7918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0690000000-ad7f186c327fe1717393"}, "peaks": [[92.0616, 11.0], [96.969299, 15.0], [140.035095, 20.0], [153.030502, 610.0], [183.040894, 84.0], [242.114395, 28.0], [243.062103, 999.0], [243.114197, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 291.1833 Da; putative annotation: N/A; putative formula: C17H25NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329458", "EXTRACTSCAN": "7919", "SCANS": "7919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5920100000-2f48a422cbda1880a644"}, "peaks": [[51.802898, 13.0], [57.034302, 16.0], [59.013599, 136.0], [71.013802, 61.0], [72.992996, 16.0], [75.008598, 129.0], [85.024101, 13.0], [85.029404, 312.0], [87.008698, 54.0], [89.024399, 36.0], [92.062698, 13.0], [95.013702, 88.0], [99.008698, 147.0], [103.003799, 81.0], [111.008904, 17.0], [113.024399, 999.0], [115.0037, 42.0], [117.019203, 109.0], [129.019302, 73.0], [157.013901, 31.0], [175.024796, 198.0], [175.039993, 11.0], [275.152405, 78.0], [290.176514, 334.0], [466.208588, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 303.1793 Da; putative annotation: N/A; putative formula: C13H25N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329459", "EXTRACTSCAN": "7920", "SCANS": "7920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9236000000-271ed70e80211116010a"}, "peaks": [[61.737499, 15.0], [63.833199, 15.0], [68.868103, 14.0], [71.400703, 15.0], [74.024597, 28.0], [83.013702, 46.0], [83.443199, 15.0], [89.0187, 37.0], [89.024399, 999.0], [89.028801, 17.0], [104.035202, 43.0], [140.035294, 65.0], [142.050995, 272.0], [164.575302, 16.0], [202.071701, 82.0], [215.140198, 24.0], [219.008499, 22.0], [228.174698, 21.0], [240.171906, 38.0], [272.161102, 182.0], [292.103088, 74.0], [302.172302, 752.0], [339.467407, 19.0], [343.199402, 24.0], [366.237091, 15.0], [523.804626, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 248.0907 Da; putative annotation: N/A; putative formula: C11H20O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:4_Col_0h:scan:3151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329460", "EXTRACTSCAN": "7921", "SCANS": "7921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-dbada17684c315b37795"}, "peaks": [[50.606701, 11.0], [55.049, 11.0], [77.914001, 10.0], [79.032501, 11.0], [84.431503, 11.0], [84.5224, 13.0], [94.165398, 13.0], [99.014198, 12.0], [103.038902, 14.0], [106.910202, 16.0], [107.393402, 11.0], [114.792603, 13.0], [118.965599, 18.0], [122.502899, 14.0], [125.053902, 12.0], [127.035599, 15.0], [128.479095, 12.0], [132.020996, 16.0], [133.0289, 26.0], [134.036407, 609.0], [137.023895, 46.0], [144.443405, 12.0], [146.960495, 39.0], [149.060196, 150.0], [156.054794, 13.0], [160.015701, 18.0], [161.079407, 13.0], [174.955597, 41.0], [175.039307, 40.0], [178.026993, 260.0], [180.474792, 13.0], [193.050293, 999.0], [196.798996, 12.0], [254.707504, 13.0], [309.903595, 12.0], [397.395813, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 582.341 Da; putative annotation: N/A; putative formula: C31H50O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329461", "EXTRACTSCAN": "7922", "SCANS": "7922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9802000200-905546755aa3fb3156dd"}, "peaks": [[59.012901, 999.0], [71.012901, 992.0], [73.028603, 235.0], [73.122597, 173.0], [85.028503, 387.0], [89.023399, 818.0], [101.023499, 685.0], [109.563202, 213.0], [113.023399, 582.0], [117.318802, 178.0], [118.872902, 188.0], [119.033897, 280.0], [121.013802, 177.0], [135.541702, 201.0], [156.240494, 179.0], [158.829193, 158.0], [161.0448, 361.0], [184.575897, 178.0], [230.8452, 174.0], [285.603394, 187.0], [303.501099, 617.0], [303.521606, 193.0], [343.215088, 189.0], [451.350586, 221.0], [629.354187, 334.0], [761.395325, 835.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 286.2313 Da; putative annotation: N/A; putative formula: C20H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329462", "EXTRACTSCAN": "7923", "SCANS": "7923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7602109000-21194dbfe0ff9df56ee7"}, "peaks": [[55.017899, 13.0], [57.0336, 12.0], [59.012901, 244.0], [71.012901, 164.0], [73.028603, 91.0], [75.007797, 21.0], [83.013, 44.0], [85.028603, 99.0], [89.023598, 79.0], [95.013, 16.0], [99.008003, 26.0], [101.023598, 223.0], [103.0392, 31.0], [111.008003, 76.0], [113.023697, 109.0], [115.0392, 12.0], [119.034203, 26.0], [129.0186, 18.0], [131.034302, 15.0], [141.018707, 71.0], [143.034302, 29.0], [159.029099, 20.0], [161.044998, 35.0], [163.060593, 16.0], [205.071396, 13.0], [301.217407, 18.0], [303.233398, 226.0], [303.506104, 22.0], [319.228302, 64.0], [463.270386, 30.0], [481.281494, 152.0], [627.339478, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 692.3627 Da; putative annotation: N/A; putative formula: C47H44N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329463", "EXTRACTSCAN": "7924", "SCANS": "7924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-5900000000-33dbc329ea78964d84bf"}, "peaks": [[71.012802, 474.0], [72.418404, 11.0], [72.991997, 13.0], [73.028397, 213.0], [75.007698, 15.0], [83.012703, 87.0], [83.106598, 11.0], [85.028397, 177.0], [87.007599, 51.0], [87.044098, 15.0], [89.0233, 451.0], [90.252197, 11.0], [95.012901, 36.0], [97.028503, 101.0], [99.007698, 44.0], [99.043999, 11.0], [101.0233, 999.0], [103.038902, 66.0], [105.018501, 14.0], [109.064796, 12.0], [111.007797, 56.0], [113.0233, 335.0], [115.038902, 80.0], [119.033897, 252.0], [125.023399, 36.0], [127.039101, 13.0], [129.018295, 24.0], [131.033997, 79.0], [135.795898, 12.0], [141.018402, 59.0], [143.033905, 177.0], [145.050003, 12.0], [149.044495, 17.0], [159.0289, 45.0], [161.044601, 218.0], [163.060303, 104.0], [179.055496, 40.0], [205.070999, 126.0], [221.022903, 14.0], [247.081604, 82.0], [342.253693, 11.0], [481.278503, 16.0], [483.295593, 19.0], [529.264282, 15.0], [625.325012, 17.0], [643.332581, 84.0], [662.075195, 15.0], [727.569275, 13.0], [789.395874, 68.0], [807.402405, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3-formyl-1H-indole-2-carboxylate (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_5_H:scan:1559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329464", "EXTRACTSCAN": "7925", "SCANS": "7925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-525a820838040e81a951"}, "peaks": [[71.697502, 13.0], [83.059898, 24.0], [116.049202, 83.0], [116.927002, 16.0], [117.927101, 16.0], [119.015602, 19.0], [144.044403, 999.0], [144.081207, 16.0], [145.047806, 33.0], [158.930893, 19.0], [160.039398, 323.0], [177.902603, 32.0], [188.034698, 261.0], [188.070999, 177.0], [189.038803, 15.0], [200.850906, 38.0], [216.066101, 272.0], [259.81781, 141.0], [260.056488, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329465", "EXTRACTSCAN": "7926", "SCANS": "7926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0910400000-66b70f370b14729ca06d"}, "peaks": [[93.032997, 33.0], [98.023102, 16.0], [107.048698, 129.0], [111.054802, 24.0], [112.026299, 32.0], [121.028099, 22.0], [127.049896, 82.0], [131.060104, 16.0], [133.028198, 47.0], [140.021301, 309.0], [155.044907, 934.0], [156.031494, 18.0], [159.055206, 11.0], [161.0345, 90.0], [169.039902, 25.0], [170.047699, 10.0], [174.042297, 14.0], [178.086304, 23.0], [192.065704, 68.0], [245.092896, 116.0], [263.104187, 22.0], [275.115204, 66.0], [285.099487, 20.0], [301.094086, 24.0], [329.089386, 38.0], [437.146698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-HYDROXYBENZALDEHYDE (delta mass: 46.0532 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL2:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329466", "EXTRACTSCAN": "7927", "SCANS": "7927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bc-4900000000-e4011f83a6a5988cd6b1"}, "peaks": [[65.0037, 69.0], [79.958397, 143.0], [80.967102, 345.0], [81.0326, 19.0], [91.020203, 132.0], [92.026299, 368.0], [93.039803, 103.0], [95.083, 42.0], [108.022102, 438.0], [120.020798, 152.0], [121.030296, 422.0], [149.0242, 208.0], [152.012299, 460.0], [165.0439, 55.0], [167.061203, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 58.0119 Da; putative annotation: N/A; putative formula: CH3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329467", "EXTRACTSCAN": "7928", "SCANS": "7928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-465a2334eb83bb0d17e5"}, "peaks": [[68.996696, 15.0], [75.007202, 35.0], [134.036194, 488.0], [135.0439, 18.0], [137.023102, 14.0], [149.059799, 83.0], [160.015396, 14.0], [163.038803, 21.0], [175.0392, 47.0], [178.026596, 41.0], [192.042007, 15.0], [193.049896, 999.0], [207.065796, 17.0], [250.995102, 15.0], [251.055206, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[5-[(3Z,6Z)-2,12-Dihydroxydodeca-3,6-dienyl]oxolan-2-yl]acetic acid (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:1378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329468", "EXTRACTSCAN": "7929", "SCANS": "7929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3609000000-54caf42d60857771e0dd"}, "peaks": [[50.610401, 14.0], [57.0331, 222.0], [66.700401, 18.0], [69.032799, 27.0], [71.048897, 63.0], [72.572098, 16.0], [74.519798, 16.0], [83.010002, 16.0], [83.048798, 192.0], [85.064301, 20.0], [94.909798, 16.0], [99.080002, 22.0], [109.064903, 50.0], [111.0802, 19.0], [121.101303, 31.0], [135.116806, 18.0], [147.116302, 35.0], [149.132599, 531.0], [153.127594, 41.0], [161.131805, 37.0], [163.112396, 20.0], [166.923599, 18.0], [171.065598, 65.0], [179.143204, 62.0], [181.122299, 36.0], [197.154099, 295.0], [232.464493, 18.0], [241.157303, 32.0], [268.372314, 18.0], [269.153412, 31.0], [298.049011, 29.0], [307.192413, 162.0], [313.071686, 121.0], [325.202087, 999.0], [329.173309, 119.0], [373.164001, 33.0], [384.251312, 19.0], [393.190002, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 148.0733 Da; putative annotation: N/A; putative formula: C6H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:3038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329469", "EXTRACTSCAN": "7930", "SCANS": "7930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-8951000000-2c2baec4eb0ef20284fa"}, "peaks": [[51.173302, 61.0], [59.013199, 606.0], [62.964699, 45.0], [65.834602, 45.0], [66.244102, 47.0], [71.013298, 371.0], [72.992699, 60.0], [85.029404, 130.0], [87.008301, 56.0], [89.0242, 184.0], [92.780197, 51.0], [101.024399, 333.0], [101.424103, 52.0], [113.024498, 122.0], [119.035301, 121.0], [119.050201, 166.0], [122.303902, 56.0], [126.002403, 81.0], [128.804703, 51.0], [135.045395, 96.0], [146.855896, 56.0], [147.045303, 241.0], [161.045197, 273.0], [165.055801, 119.0], [185.007904, 94.0], [237.237503, 55.0], [266.532288, 50.0], [267.108795, 999.0], [298.566498, 58.0], [327.106415, 227.0], [327.184113, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 45.9973 Da; putative annotation: N/A; putative formula: CH3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0037_MX746106_negBA_34-034:scan:1076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329470", "EXTRACTSCAN": "7931", "SCANS": "7931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0000009000-12fd2356530a022b53be"}, "peaks": [[113.023003, 10.0], [161.041306, 49.0], [179.054596, 34.0], [233.066299, 10.0], [263.073608, 11.0], [341.100494, 60.0], [425.127197, 28.0], [443.141693, 14.0], [485.1427, 43.0], [503.144012, 14.0], [503.161591, 34.0], [665.217773, 999.0], [666.21582, 72.0], [666.251099, 17.0], [711.158875, 39.0], [711.210693, 18.0], [711.2323, 40.0], [711.287415, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 144.0425 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:8334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329471", "EXTRACTSCAN": "7932", "SCANS": "7932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-2903000000-bcdbe1f4281f7c081432"}, "peaks": [[51.813499, 26.0], [53.4729, 30.0], [57.678299, 36.0], [61.987, 246.0], [62.045101, 29.0], [63.022701, 58.0], [65.0019, 59.0], [72.215103, 32.0], [81.032898, 33.0], [83.012398, 128.0], [85.219299, 33.0], [107.012703, 170.0], [119.9459, 164.0], [125.0233, 181.0], [146.9599, 141.0], [147.962906, 42.0], [151.002594, 915.0], [152.006302, 102.0], [169.013107, 506.0], [174.955399, 180.0], [175.958801, 162.0], [176.899994, 62.0], [176.960098, 56.0], [181.716904, 33.0], [184.129807, 35.0], [231.041199, 108.0], [313.056305, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 493.8603 Da; putative annotation: N/A; putative formula: CH2O30)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "668.885000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:5789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329472", "EXTRACTSCAN": "7933", "SCANS": "7933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4923001000-ca214f5097936c042c4d"}, "peaks": [[57.0331, 30.0], [59.012402, 139.0], [71.012299, 39.0], [72.991501, 14.0], [75.007103, 63.0], [85.027901, 309.0], [87.007202, 27.0], [89.022797, 12.0], [95.012199, 133.0], [99.007103, 108.0], [103.001999, 59.0], [110.939301, 267.0], [113.022697, 999.0], [114.026398, 10.0], [115.002098, 26.0], [117.017601, 43.0], [129.017395, 33.0], [157.012802, 28.0], [175.022903, 359.0], [286.970886, 438.0], [322.947815, 623.0], [344.929596, 14.0], [380.904297, 28.0], [668.884583, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 142.0627 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:12077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329473", "EXTRACTSCAN": "7934", "SCANS": "7934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-9770600000-2ca214e0905411e85785"}, "peaks": [[54.530998, 76.0], [56.2668, 77.0], [57.2197, 86.0], [57.343498, 77.0], [59.013199, 190.0], [64.787201, 78.0], [66.362099, 75.0], [71.013298, 243.0], [72.021103, 91.0], [73.628601, 81.0], [73.726402, 75.0], [76.860298, 83.0], [85.0289, 84.0], [87.442497, 79.0], [89.0243, 97.0], [91.913696, 172.0], [93.325104, 104.0], [95.042999, 91.0], [98.251801, 98.0], [101.0243, 187.0], [109.463203, 77.0], [112.985497, 381.0], [113.060699, 349.0], [131.371002, 81.0], [147.900406, 88.0], [160.483002, 88.0], [169.014404, 156.0], [169.508804, 100.0], [173.728806, 91.0], [209.705704, 98.0], [210.422394, 85.0], [215.220993, 88.0], [219.050995, 96.0], [226.611404, 88.0], [243.631805, 89.0], [279.401611, 84.0], [299.165314, 999.0], [300.168915, 112.0], [443.207306, 231.0], [459.229095, 95.0], [461.217407, 935.0], [462.221893, 214.0], [536.482117, 90.0], [603.240173, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 322.1267 Da; putative annotation: N/A; putative formula: C16H23N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:10946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329474", "EXTRACTSCAN": "7935", "SCANS": "7935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-6869000000-39e29bda1dc6694613a8"}, "peaks": [[51.366901, 46.0], [52.5467, 55.0], [59.013302, 116.0], [59.115299, 58.0], [59.7635, 46.0], [61.983898, 58.0], [64.174202, 49.0], [71.013397, 89.0], [71.032501, 56.0], [76.930298, 48.0], [83.050003, 223.0], [84.774803, 46.0], [89.0243, 59.0], [101.402, 56.0], [107.182098, 61.0], [109.029503, 106.0], [112.985497, 61.0], [113.024498, 72.0], [115.612999, 62.0], [116.7062, 63.0], [121.029404, 359.0], [128.994797, 67.0], [147.045303, 116.0], [161.024796, 91.0], [165.299301, 68.0], [169.014206, 125.0], [179.071503, 76.0], [205.086899, 808.0], [206.090393, 83.0], [217.0513, 66.0], [309.113098, 135.0], [327.12381, 999.0], [328.127991, 252.0], [403.029785, 68.0], [430.59259, 63.0], [506.422394, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 304.1154 Da; putative annotation: N/A; putative formula: C13H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:10515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329475", "EXTRACTSCAN": "7936", "SCANS": "7936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3966000000-00236edde8abdd4dd36d"}, "peaks": [[59.012901, 34.0], [59.315701, 18.0], [64.015198, 21.0], [65.001404, 18.0], [65.038902, 18.0], [67.262001, 18.0], [71.0131, 35.0], [82.995499, 19.0], [83.049599, 312.0], [84.053101, 18.0], [85.029099, 27.0], [89.023903, 28.0], [91.912498, 27.0], [91.914902, 26.0], [93.357101, 18.0], [94.4841, 21.0], [107.042, 23.0], [109.029297, 124.0], [109.065697, 80.0], [112.985497, 21.0], [116.093498, 21.0], [121.029198, 463.0], [124.112198, 20.0], [125.024101, 49.0], [127.076202, 282.0], [130.245605, 20.0], [141.092102, 43.0], [147.0448, 122.0], [148.340195, 19.0], [151.076202, 32.0], [166.997604, 21.0], [169.014099, 102.0], [171.066101, 204.0], [179.071106, 143.0], [188.8479, 21.0], [203.618698, 19.0], [205.0867, 999.0], [206.089996, 127.0], [212.048599, 26.0], [213.055695, 28.0], [280.906189, 22.0], [300.998993, 41.0], [323.091888, 36.0], [327.123596, 939.0], [328.126892, 217.0], [384.464386, 22.0], [443.526703, 24.0], [503.742096, 24.0], [522.217529, 26.0], [587.209595, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 310.1264 Da; putative annotation: N/A; putative formula: C12H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:11284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329476", "EXTRACTSCAN": "7937", "SCANS": "7937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-3910000000-b114a03389f3df46fad7"}, "peaks": [[54.5387, 65.0], [62.016998, 70.0], [67.572197, 73.0], [69.526802, 83.0], [70.948502, 87.0], [72.679298, 81.0], [75.450302, 72.0], [78.919601, 92.0], [79.835197, 95.0], [83.049698, 606.0], [87.5821, 85.0], [94.930496, 85.0], [95.709099, 78.0], [96.139999, 77.0], [99.196297, 78.0], [101.0606, 602.0], [101.786903, 81.0], [102.602501, 83.0], [102.817001, 116.0], [104.481102, 82.0], [104.644798, 76.0], [111.045197, 141.0], [112.985703, 243.0], [113.024399, 87.0], [115.0765, 369.0], [116.079597, 88.0], [116.253502, 84.0], [120.793701, 101.0], [126.554802, 89.0], [137.024307, 100.0], [145.985397, 95.0], [147.661194, 81.0], [169.014099, 129.0], [173.045303, 136.0], [181.726898, 105.0], [189.092102, 999.0], [190.095901, 112.0], [241.366394, 85.0], [289.881012, 93.0], [295.133301, 494.0], [470.331787, 102.0], [481.188812, 105.0], [497.076111, 113.0], [515.277283, 90.0], [561.423706, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 43.0269 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329477", "EXTRACTSCAN": "7938", "SCANS": "7938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-57776bb876879b8c2568"}, "peaks": [[56.002201, 12.0], [61.445702, 11.0], [72.992699, 13.0], [94.229698, 12.0], [101.956703, 10.0], [116.071899, 117.0], [117.048599, 11.0], [128.035202, 232.0], [152.6297, 11.0], [175.650208, 12.0], [180.990402, 13.0], [183.113403, 21.0], [197.781296, 11.0], [202.078705, 999.0], [203.082108, 138.0], [209.092606, 30.0], [227.104401, 42.0], [245.067703, 25.0], [245.102203, 11.0], [245.113998, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 196.0951 Da; putative annotation: N/A; putative formula: C8H12N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El2243_24:scan:5105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329478", "EXTRACTSCAN": "7939", "SCANS": "7939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7911000000-9ad02ae95c399ff7dafc"}, "peaks": [[57.033501, 48.0], [59.012699, 138.0], [68.9944, 31.0], [71.012604, 150.0], [73.028297, 43.0], [74.023399, 76.0], [80.963898, 99.0], [83.012497, 38.0], [85.013199, 29.0], [85.028297, 999.0], [88.039101, 26.0], [89.0233, 381.0], [96.008202, 52.0], [101.023102, 290.0], [110.023003, 33.0], [111.007103, 35.0], [112.9842, 106.0], [113.023102, 119.0], [116.9272, 33.0], [119.033997, 101.0], [125.023201, 39.0], [127.050201, 35.0], [128.034195, 225.0], [129.018494, 135.0], [130.060303, 39.0], [131.916107, 26.0], [132.029495, 30.0], [143.033401, 55.0], [145.060501, 39.0], [146.043793, 39.0], [147.028793, 149.0], [154.013107, 75.0], [161.0448, 164.0], [179.054901, 303.0], [191.0186, 330.0], [198.124207, 68.0], [221.065399, 108.0], [227.077194, 29.0], [243.004196, 32.0], [258.073395, 39.0], [263.009186, 47.0], [282.072296, 32.0], [282.979889, 30.0], [283.056396, 29.0], [331.758209, 27.0], [369.103485, 42.0], [386.168701, 109.0], [387.05899, 87.0], [387.114685, 90.0], [387.181213, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 310.1069 Da; putative annotation: N/A; putative formula: C16H14N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8492:scan:354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329479", "EXTRACTSCAN": "7940", "SCANS": "7940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0040220900-6abd491928ad43e8964c"}, "peaks": [[89.023804, 10.0], [101.023399, 32.0], [113.025497, 26.0], [125.026703, 16.0], [131.034805, 16.0], [177.088196, 10.0], [191.059402, 13.0], [299.166107, 547.0], [461.220215, 302.0], [575.253174, 15.0], [593.262207, 304.0], [594.263184, 17.0], [725.303284, 999.0], [726.310181, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 208.0585 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329480", "EXTRACTSCAN": "7941", "SCANS": "7941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1609010000-244eacf60d58ebd57a75"}, "peaks": [[71.011902, 39.0], [71.012398, 56.0], [71.013, 48.0], [89.021599, 64.0], [89.0224, 110.0], [89.023201, 140.0], [89.024002, 106.0], [89.024803, 61.0], [101.020897, 43.0], [101.021896, 81.0], [101.022797, 114.0], [101.023804, 97.0], [101.024803, 59.0], [113.021797, 42.0], [113.023003, 61.0], [113.024101, 56.0], [119.031898, 56.0], [119.033096, 89.0], [119.034302, 90.0], [119.035599, 57.0], [143.033096, 41.0], [143.034698, 45.0], [161.039993, 61.0], [161.041901, 122.0], [161.0439, 183.0], [161.045807, 173.0], [161.047699, 108.0], [161.049698, 48.0], [179.048004, 36.0], [179.050293, 120.0], [179.052597, 223.0], [179.054794, 316.0], [179.057098, 274.0], [179.059402, 166.0], [179.061707, 67.0], [221.066101, 39.0], [341.085114, 44.0], [341.091095, 157.0], [341.097107, 460.0], [341.103088, 783.0], [341.109009, 999.0], [341.11499, 764.0], [341.121002, 443.0], [341.127014, 145.0], [341.132904, 39.0], [503.144409, 82.0], [503.15509, 131.0], [503.165802, 142.0], [503.176514, 96.0], [503.187286, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 149.9794 Da; putative annotation: N/A; putative formula: C7H4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:9712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329481", "EXTRACTSCAN": "7942", "SCANS": "7942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4629100000-0fec7d1f0afe028306b3"}, "peaks": [[50.964699, 73.0], [51.888901, 67.0], [61.849201, 82.0], [71.013199, 121.0], [73.392197, 72.0], [76.132797, 77.0], [83.049797, 215.0], [84.993797, 82.0], [88.1474, 88.0], [89.024101, 168.0], [91.914101, 158.0], [92.156502, 88.0], [97.8703, 82.0], [98.023804, 84.0], [109.029602, 101.0], [121.029701, 239.0], [125.024399, 122.0], [125.035896, 84.0], [135.573105, 89.0], [135.613403, 80.0], [137.0177, 83.0], [147.045197, 129.0], [151.003693, 193.0], [158.714706, 92.0], [166.282394, 89.0], [169.014206, 530.0], [175.231995, 120.0], [194.034897, 94.0], [203.065598, 83.0], [205.0867, 479.0], [227.701996, 89.0], [239.488907, 98.0], [301.034912, 552.0], [302.03949, 108.0], [314.043488, 493.0], [315.046814, 112.0], [316.033813, 110.0], [327.123993, 999.0], [328.126709, 181.0], [335.340698, 90.0], [344.586304, 100.0], [390.38501, 102.0], [398.293701, 100.0], [417.761414, 91.0], [438.030609, 95.0], [477.104004, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 408.1272 Da; putative annotation: N/A; putative formula: C19H25N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_13_HILICneg:scan:14262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329482", "EXTRACTSCAN": "7943", "SCANS": "7943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8921000000-4e1d818f120e9c9733fb"}, "peaks": [[42.274799, 356.0], [47.183601, 391.0], [59.014301, 934.0], [71.013901, 647.0], [73.0298, 367.0], [73.478996, 347.0], [89.024597, 818.0], [101.024803, 722.0], [113.025101, 432.0], [148.191696, 369.0], [161.0466, 999.0], [162.048798, 588.0], [166.356506, 370.0], [179.057098, 411.0], [221.066299, 731.0], [224.917099, 378.0], [384.124695, 659.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fructofuranosyl 6-O-(4-hydroxy-3-methoxybenzoyl)-.alpha.-D-glucopyranoside (delta mass: 113.9999 Da; putative annotation: N/A; putative formula: C2H2N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_RA8_01_8470:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329483", "EXTRACTSCAN": "7944", "SCANS": "7944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0730910000-21e1626a6a3b9a2adb7c"}, "peaks": [[123.045403, 85.0], [133.052399, 39.0], [167.035004, 714.0], [178.045303, 44.0], [181.050201, 26.0], [207.038498, 37.0], [209.045197, 251.0], [236.201706, 18.0], [269.0672, 75.0], [291.052887, 13.0], [311.074707, 29.0], [323.110901, 16.0], [329.082397, 59.0], [490.152588, 16.0], [490.604889, 33.0], [491.145294, 999.0], [507.204803, 22.0], [513.130615, 17.0], [559.130615, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of vanillic acid (delta mass: 388.1493 Da; putative annotation: N/A; putative formula: C27H21N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-01-ESIneg_01_30824:scan:2851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329484", "EXTRACTSCAN": "7945", "SCANS": "7945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-0902030000-65314a550c3703b4e8a7"}, "peaks": [[91.724197, 151.0], [108.022598, 208.0], [108.073799, 50.0], [109.025299, 79.0], [109.154701, 55.0], [122.615997, 48.0], [123.044098, 180.0], [151.0047, 137.0], [152.011902, 860.0], [152.272995, 117.0], [166.026794, 165.0], [167.034698, 999.0], [168.309692, 62.0], [182.052994, 98.0], [248.893204, 53.0], [249.005402, 67.0], [268.812103, 46.0], [299.29541, 158.0], [300.1008, 105.0], [315.120209, 72.0], [343.085114, 43.0], [344.115601, 86.0], [359.144409, 127.0], [383.032013, 149.0], [387.144714, 249.0], [387.661591, 74.0], [388.672699, 60.0], [442.621796, 57.0], [481.184692, 89.0], [495.035889, 48.0], [495.518799, 60.0], [496.168091, 62.0], [511.200989, 79.0], [538.682373, 67.0], [539.201904, 84.0], [554.684692, 53.0], [554.761414, 57.0], [555.186829, 829.0], [555.500183, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucobrassicanapin (delta mass: 61.9795 Da; putative annotation: N/A; putative formula: C4H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329485", "EXTRACTSCAN": "7946", "SCANS": "7946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9001000000-3efe7fb27bcaf8ac3409"}, "peaks": [[71.013199, 22.0], [72.974602, 14.0], [74.990501, 232.0], [75.011002, 18.0], [75.1661, 18.0], [79.956902, 242.0], [80.198997, 17.0], [80.9655, 29.0], [81.953499, 33.0], [89.022598, 12.0], [95.951897, 909.0], [96.001297, 17.0], [96.085899, 11.0], [96.1455, 12.0], [96.9599, 999.0], [97.030701, 14.0], [97.639603, 11.0], [97.961403, 20.0], [106.990501, 12.0], [111.929298, 23.0], [119.506897, 11.0], [128.052597, 13.0], [135.043793, 10.0], [169.554993, 11.0], [192.034103, 78.0], [193.039307, 11.0], [195.033493, 39.0], [195.975494, 14.0], [208.052597, 11.0], [259.013, 26.0], [274.990692, 28.0], [331.009613, 15.0], [354.0979, 20.0], [386.058105, 224.0], [387.063812, 53.0], [387.108398, 12.0], [387.207092, 12.0], [388.049988, 13.0], [435.030212, 48.0], [435.396606, 10.0], [436.037598, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 392.2042 Da; putative annotation: N/A; putative formula: C16H20N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:11046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329486", "EXTRACTSCAN": "7947", "SCANS": "7947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-8859201000-be728d182aad1c74a108"}, "peaks": [[50.026199, 60.0], [50.723598, 58.0], [58.347801, 85.0], [60.9091, 78.0], [63.697701, 65.0], [63.7075, 74.0], [65.050697, 68.0], [65.638298, 70.0], [66.889198, 62.0], [71.7724, 70.0], [83.049896, 265.0], [86.933502, 80.0], [87.816803, 72.0], [91.340103, 67.0], [98.1745, 91.0], [98.9179, 77.0], [101.291702, 77.0], [102.331703, 75.0], [109.029503, 97.0], [118.2314, 78.0], [121.029602, 302.0], [121.448601, 77.0], [131.297607, 71.0], [137.748306, 85.0], [147.045502, 94.0], [169.014099, 85.0], [176.791702, 84.0], [179.071594, 107.0], [183.682999, 85.0], [187.062897, 83.0], [202.113205, 92.0], [205.086899, 719.0], [327.123688, 999.0], [328.127106, 217.0], [355.187714, 102.0], [364.504913, 92.0], [402.127106, 98.0], [442.706909, 80.0], [458.1698, 85.0], [468.503693, 89.0], [611.224792, 96.0], [625.152222, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 378.1148 Da; putative annotation: N/A; putative formula: C22H15N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:11043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329487", "EXTRACTSCAN": "7948", "SCANS": "7948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-7957001000-7936f011bccd4854fff0"}, "peaks": [[64.597198, 116.0], [66.400398, 125.0], [71.013, 173.0], [75.3013, 139.0], [76.475403, 153.0], [80.180199, 124.0], [83.049698, 613.0], [91.165604, 158.0], [95.161903, 147.0], [112.985397, 999.0], [121.029198, 228.0], [122.993896, 156.0], [127.831001, 145.0], [155.1073, 142.0], [179.071701, 176.0], [189.091995, 244.0], [199.098007, 156.0], [205.087204, 761.0], [221.310501, 156.0], [227.069397, 373.0], [282.312408, 171.0], [311.129486, 205.0], [327.12381, 492.0], [333.111511, 719.0], [334.113495, 367.0], [348.390808, 164.0], [487.371307, 157.0], [503.066315, 144.0], [617.539612, 151.0], [642.100525, 187.0], [652.406677, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 346.0814 Da; putative annotation: N/A; putative formula: C17H10N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:11072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329488", "EXTRACTSCAN": "7949", "SCANS": "7949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3669000000-03867696d475c0547b6d"}, "peaks": [[50.069901, 17.0], [52.1819, 20.0], [52.324501, 18.0], [52.368999, 16.0], [52.513901, 18.0], [58.901501, 23.0], [59.013199, 32.0], [64.471802, 24.0], [65.5448, 23.0], [66.402, 20.0], [67.358902, 19.0], [72.651001, 19.0], [83.049896, 185.0], [96.969498, 54.0], [101.714798, 22.0], [109.029404, 65.0], [112.985497, 43.0], [116.047302, 23.0], [121.029503, 292.0], [123.824997, 22.0], [130.208694, 22.0], [147.045197, 175.0], [153.278305, 25.0], [157.756607, 21.0], [160.482407, 22.0], [161.060806, 83.0], [167.928802, 22.0], [169.014297, 34.0], [179.071503, 72.0], [205.086899, 688.0], [206.090393, 81.0], [244.030502, 28.0], [273.569305, 24.0], [290.171204, 23.0], [319.2005, 26.0], [327.123688, 999.0], [328.126801, 195.0], [328.164093, 22.0], [439.284393, 28.0], [542.175476, 28.0], [649.562378, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 386.1308 Da; putative annotation: N/A; putative formula: C21H26N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_41NEG:scan:4461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329489", "EXTRACTSCAN": "7950", "SCANS": "7950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-5902020000-d8f4fa6be1c29927db5b"}, "peaks": [[58.980499, 35.0], [59.103001, 35.0], [71.014099, 37.0], [75.009102, 76.0], [85.029999, 549.0], [87.009102, 43.0], [91.777603, 35.0], [93.035103, 51.0], [95.014397, 231.0], [99.0093, 206.0], [100.041298, 30.0], [100.986504, 35.0], [103.004303, 54.0], [104.562202, 35.0], [104.858803, 35.0], [113.0252, 999.0], [117.019897, 66.0], [125.007301, 67.0], [129.020203, 42.0], [134.037994, 79.0], [137.164795, 36.0], [157.015305, 35.0], [175.026093, 201.0], [177.0569, 162.0], [178.709305, 32.0], [188.045593, 41.0], [250.523102, 40.0], [293.131805, 88.0], [309.655396, 33.0], [325.104401, 481.0], [358.229095, 35.0], [396.124695, 41.0], [561.160217, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxycinnamic acid (delta mass: 80.119 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:2017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329490", "EXTRACTSCAN": "7951", "SCANS": "7951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003u-0900000000-4a4b76c908c24e76ec74"}, "peaks": [[59.015202, 32.0], [79.9617, 31.0], [96.958199, 30.0], [133.031006, 60.0], [134.036102, 999.0], [142.067001, 16.0], [149.058899, 195.0], [155.073105, 43.0], [178.026993, 520.0], [193.048904, 915.0], [273.009186, 34.0], [273.029388, 34.0], [273.167694, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 120.0784 Da; putative annotation: N/A; putative formula: C6H8N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_81LM_BESC-904-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run135:scan:2561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329491", "EXTRACTSCAN": "7952", "SCANS": "7952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-7950000000-2cb776840673651c12f6"}, "peaks": [[57.033798, 15.0], [58.005402, 17.0], [59.0103, 13.0], [59.013199, 192.0], [71.013397, 428.0], [72.992897, 17.0], [73.028999, 99.0], [83.013496, 38.0], [85.029099, 141.0], [87.008499, 25.0], [89.0242, 232.0], [95.013802, 21.0], [97.029198, 14.0], [99.008904, 60.0], [101.024399, 453.0], [113.024498, 257.0], [119.035004, 122.0], [119.071198, 113.0], [131.034897, 30.0], [143.035004, 48.0], [159.029999, 84.0], [161.045593, 535.0], [179.056, 32.0], [221.066803, 47.0], [280.983612, 21.0], [281.124115, 999.0], [281.247711, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060044:scan:1611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329492", "EXTRACTSCAN": "7953", "SCANS": "7953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-40fe95040f358d4cfc3e"}, "peaks": [[52.5741, 11.0], [55.8694, 11.0], [58.429199, 19.0], [58.430698, 19.0], [58.432999, 16.0], [58.435398, 30.0], [58.438499, 16.0], [58.442001, 25.0], [58.442799, 22.0], [58.444901, 15.0], [58.446499, 16.0], [58.449799, 18.0], [60.3965, 11.0], [60.898399, 11.0], [61.732899, 11.0], [65.390297, 12.0], [73.162697, 11.0], [82.294899, 12.0], [85.527496, 12.0], [87.434303, 12.0], [97.775803, 12.0], [112.752502, 12.0], [116.018402, 11.0], [123.277199, 11.0], [124.019402, 11.0], [130.041306, 12.0], [131.422699, 13.0], [131.457397, 19.0], [131.470795, 29.0], [131.476898, 55.0], [131.481705, 53.0], [131.489197, 39.0], [131.498398, 54.0], [131.504501, 37.0], [131.509506, 28.0], [131.530594, 14.0], [131.596405, 18.0], [135.044998, 26.0], [135.561493, 13.0], [148.618896, 12.0], [154.065994, 339.0], [156.045197, 184.0], [158.060699, 14.0], [164.540405, 11.0], [170.060699, 48.0], [172.076706, 56.0], [181.184799, 11.0], [188.071396, 999.0], [198.055801, 49.0], [198.706406, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 722.2064 Da; putative annotation: N/A; putative formula: C40H42N4O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329493", "EXTRACTSCAN": "7954", "SCANS": "7954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-7914000000-de721c486e4282564e8c"}, "peaks": [[59.012402, 456.0], [69.032997, 16.0], [71.012299, 417.0], [73.028, 67.0], [83.012497, 20.0], [84.020203, 58.0], [85.028, 61.0], [87.007301, 48.0], [89.022903, 596.0], [95.012398, 27.0], [95.048798, 23.0], [97.028, 40.0], [99.007401, 21.0], [101.023003, 486.0], [108.020203, 47.0], [113.023003, 284.0], [119.0336, 273.0], [121.028099, 42.0], [125.023003, 216.0], [131.0336, 120.0], [136.015396, 42.0], [137.0233, 31.0], [143.033707, 95.0], [149.044205, 26.0], [159.028595, 17.0], [161.044601, 193.0], [161.059494, 32.0], [163.039001, 17.0], [163.075104, 17.0], [165.018295, 23.0], [167.033493, 17.0], [179.055099, 264.0], [189.054993, 38.0], [190.062698, 16.0], [191.034302, 22.0], [191.070297, 43.0], [201.054306, 16.0], [204.042007, 19.0], [219.065796, 141.0], [221.066101, 236.0], [245.066406, 24.0], [263.076996, 28.0], [305.087708, 23.0], [311.092896, 42.0], [323.098206, 120.0], [339.087402, 46.0], [340.095093, 51.0], [341.10199, 19.0], [369.097992, 999.0], [485.151611, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 522.3926 Da; putative annotation: N/A; putative formula: C32H58OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.449000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:PDA_1mgmL_neg:scan:2320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329494", "EXTRACTSCAN": "7955", "SCANS": "7955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1009-9701000000-55c4b8dd2fe51413722a"}, "peaks": [[54.399101, 80.0], [59.012798, 999.0], [71.012802, 577.0], [89.023399, 979.0], [89.226402, 83.0], [91.081001, 92.0], [101.023399, 943.0], [113.023201, 236.0], [119.033897, 752.0], [121.929398, 88.0], [141.514404, 84.0], [179.054901, 202.0], [229.280304, 89.0], [303.144592, 213.0], [303.182587, 106.0], [376.594696, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 342.1166 Da; putative annotation: N/A; putative formula: C15H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329495", "EXTRACTSCAN": "7956", "SCANS": "7956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-6262219000-6b738114526a0ae920a5"}, "peaks": [[78.9608, 173.0], [89.025597, 17.0], [96.970596, 566.0], [101.026802, 20.0], [113.025299, 74.0], [119.0355, 14.0], [143.035507, 13.0], [161.046005, 102.0], [179.056107, 81.0], [221.066696, 169.0], [241.015106, 14.0], [259.022186, 456.0], [263.076904, 40.0], [281.088989, 25.0], [323.105286, 13.0], [341.10849, 77.0], [381.887299, 15.0], [383.121704, 210.0], [425.131714, 200.0], [439.082214, 31.0], [443.147797, 47.0], [503.156403, 53.0], [583.12793, 49.0], [599.198914, 27.0], [601.139099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 98.0368 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329496", "EXTRACTSCAN": "7957", "SCANS": "7957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9640000000-ba73f8ebeac8aecf4d91"}, "peaks": [[57.033501, 72.0], [58.145699, 16.0], [59.010201, 18.0], [59.012798, 186.0], [63.0075, 19.0], [71.012802, 22.0], [73.028297, 64.0], [75.007599, 33.0], [83.012802, 194.0], [83.049103, 29.0], [85.028603, 42.0], [87.007698, 999.0], [87.012398, 19.0], [87.013802, 29.0], [87.043999, 44.0], [97.0644, 23.0], [99.0438, 74.0], [111.080597, 32.0], [113.023003, 26.0], [115.075302, 132.0], [124.453903, 19.0], [125.0597, 77.0], [127.002502, 66.0], [129.054794, 34.0], [137.096298, 26.0], [143.070404, 320.0], [151.076004, 37.0], [155.105194, 21.0], [157.085693, 40.0], [159.029099, 233.0], [169.050903, 21.0], [173.080994, 49.0], [181.085907, 34.0], [185.117798, 27.0], [187.060394, 265.0], [201.111801, 24.0], [213.150299, 18.0], [215.0914, 27.0], [215.128601, 72.0], [224.642303, 23.0], [224.664597, 33.0], [229.143799, 26.0], [275.077911, 519.0], [275.114105, 20.0], [275.149689, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 468.2888 Da; putative annotation: N/A; putative formula: C30H36N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-SA3-CC:scan:7379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329497", "EXTRACTSCAN": "7958", "SCANS": "7958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-7900000000-021b8613a2904f0b8369"}, "peaks": [[53.650902, 76.0], [57.737099, 80.0], [59.012299, 310.0], [71.012199, 398.0], [72.991501, 567.0], [82.929703, 116.0], [84.016998, 93.0], [85.028, 336.0], [89.022903, 218.0], [92.109001, 288.0], [101.022797, 282.0], [103.002296, 324.0], [113.022903, 847.0], [131.033798, 260.0], [156.063904, 104.0], [184.099197, 107.0], [193.0345, 999.0], [217.430496, 89.0], [288.940704, 98.0], [383.408813, 114.0], [486.829712, 93.0], [661.327881, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 842.3945 Da; putative annotation: N/A; putative formula: C55H50N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1017.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4a-B-CC:scan:5972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329498", "EXTRACTSCAN": "7959", "SCANS": "7959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ml-3900000010-7c80ca6d854b8c3e0795"}, "peaks": [[71.012199, 176.0], [72.9916, 502.0], [75.007103, 43.0], [81.667999, 39.0], [85.027802, 262.0], [87.007301, 36.0], [89.022903, 113.0], [92.109497, 102.0], [95.012398, 64.0], [101.023003, 92.0], [103.001801, 96.0], [104.642502, 36.0], [105.017899, 311.0], [113.023003, 934.0], [129.0177, 71.0], [131.033707, 129.0], [157.012695, 54.0], [158.435196, 44.0], [160.570801, 41.0], [161.008194, 353.0], [168.010696, 41.0], [172.113098, 39.0], [175.023804, 223.0], [186.238403, 36.0], [193.034393, 999.0], [249.024796, 41.0], [364.346802, 44.0], [444.065796, 46.0], [447.75589, 48.0], [699.491028, 44.0], [855.403076, 461.0], [965.018494, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 203.116 Da; putative annotation: N/A; putative formula: C9H17NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep1:scan:571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329499", "EXTRACTSCAN": "7960", "SCANS": "7960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-4930000000-fa2f578da9c9d4ddb386"}, "peaks": [[59.0126, 217.0], [59.639198, 54.0], [60.027699, 59.0], [61.987301, 87.0], [71.012604, 129.0], [74.077202, 50.0], [74.2146, 54.0], [79.030899, 62.0], [83.012497, 69.0], [85.028198, 65.0], [87.0075, 92.0], [89.023201, 132.0], [94.540001, 53.0], [95.296303, 58.0], [100.039299, 166.0], [101.0233, 86.0], [103.002502, 999.0], [108.007202, 57.0], [126.055298, 63.0], [127.0392, 102.0], [129.018295, 69.0], [147.947906, 58.0], [154.475998, 66.0], [167.302505, 58.0], [175.269196, 65.0], [193.035004, 396.0], [215.293503, 56.0], [218.585403, 721.0], [264.161499, 69.0], [284.053192, 57.0], [360.493011, 67.0], [361.027191, 70.0], [396.115997, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 42.0316 Da; putative annotation: N/A; putative formula: H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:2995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329500", "EXTRACTSCAN": "7961", "SCANS": "7961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7900000000-1e67a7edc9a88e0e02f8"}, "peaks": [[51.732201, 72.0], [52.3298, 74.0], [54.109299, 85.0], [55.282902, 78.0], [58.644402, 74.0], [59.013199, 229.0], [67.729599, 91.0], [68.707603, 79.0], [68.907997, 65.0], [69.721001, 78.0], [70.2323, 76.0], [71.013298, 243.0], [73.0289, 77.0], [76.243698, 81.0], [80.055702, 86.0], [83.013603, 89.0], [84.092201, 97.0], [88.884903, 77.0], [89.024101, 475.0], [89.201302, 82.0], [92.928703, 126.0], [94.807701, 99.0], [96.961197, 152.0], [106.666702, 98.0], [108.307899, 79.0], [109.029701, 167.0], [112.956299, 233.0], [113.024696, 110.0], [125.0243, 127.0], [140.951294, 162.0], [151.003693, 361.0], [152.894806, 593.0], [153.019196, 999.0], [159.354401, 86.0], [161.349106, 109.0], [195.550201, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hydroxycitric acid lactone (delta mass: 166.064 Da; putative annotation: N/A; putative formula: C10H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:1007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329501", "EXTRACTSCAN": "7962", "SCANS": "7962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-7900000000-77d277eca08e9cafb109"}, "peaks": [[55.0187, 43.0], [57.034401, 97.0], [59.013699, 15.0], [71.014, 48.0], [73.029602, 675.0], [75.008797, 12.0], [79.957497, 52.0], [80.965302, 57.0], [81.953499, 17.0], [82.961098, 11.0], [83.014, 429.0], [87.008904, 25.0], [88.040298, 21.0], [96.960297, 15.0], [98.024902, 11.0], [99.008904, 446.0], [101.024498, 21.0], [114.056099, 42.0], [117.0196, 15.0], [124.007599, 38.0], [127.003899, 999.0], [127.051003, 17.0], [130.087402, 20.0], [134.037704, 15.0], [142.998901, 62.0], [145.014496, 14.0], [149.061401, 11.0], [170.994202, 20.0], [183.150894, 14.0], [185.093796, 15.0], [189.004501, 989.0], [193.050705, 10.0], [225.052002, 13.0], [227.141006, 14.0], [355.059692, 18.0], [355.100708, 35.0], [355.161713, 17.0], [355.200012, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 62.1895 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project11_P1_A_0ebb1441-a321-4716-b80b-7b9e21d2b79c_L_023_Neg_24May18_Lola-WCSH7804:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329502", "EXTRACTSCAN": "7963", "SCANS": "7963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0980000000-3572c5f47adbaa1439f2"}, "peaks": [[115.086899, 235.0], [137.207108, 234.0], [173.137695, 220.0], [193.042694, 978.0], [211.192001, 392.0], [223.138, 233.0], [237.218506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 189.064 Da; putative annotation: N/A; putative formula: C7H11NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329503", "EXTRACTSCAN": "7964", "SCANS": "7964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9000000000-e4f54ab3d78a4a4adc53"}, "peaks": [[58.005798, 90.0], [58.763302, 80.0], [59.013699, 999.0], [71.014, 403.0], [72.993202, 221.0], [89.024803, 135.0], [99.786003, 88.0], [154.739807, 91.0], [177.232407, 92.0], [214.922699, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 211.0391 Da; putative annotation: N/A; putative formula: C4H5N9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:5578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329504", "EXTRACTSCAN": "7965", "SCANS": "7965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1009000000-1b98dab9e5c191e73a02"}, "peaks": [[59.011799, 17.0], [78.956802, 126.0], [96.968399, 43.0], [171.006805, 26.0], [199.002304, 17.0], [282.025787, 17.0], [300.048401, 999.0], [380.015594, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(Difluoromethoxy)-1H-indole-2-carboxylic acid (delta mass: 87.0045 Da; putative annotation: N/A; putative formula: CHN3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ga.mo._SPIL_1-A,4_01_18273:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329505", "EXTRACTSCAN": "7966", "SCANS": "7966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0090000000-d600bdb21cef3ee231e1"}, "peaks": [[58.224098, 13.0], [63.003899, 11.0], [68.151497, 11.0], [79.628799, 11.0], [94.251297, 10.0], [122.9319, 11.0], [124.578102, 11.0], [146.214706, 13.0], [173.723694, 10.0], [200.471405, 10.0], [222.354706, 10.0], [225.059204, 10.0], [225.743805, 10.0], [226.024994, 999.0], [226.146896, 12.0], [227.028503, 88.0], [228.057602, 11.0], [235.681396, 10.0], [237.024796, 26.0], [239.040802, 16.0], [243.053604, 11.0], [252.778, 12.0], [253.048096, 11.0], [254.022598, 157.0], [255.023102, 33.0], [256.029388, 17.0], [269.044189, 791.0], [270.0495, 47.0], [280.005005, 62.0], [280.998688, 22.0], [291.336304, 11.0], [294.945587, 23.0], [295.020386, 79.0], [296.031891, 23.0], [296.993988, 11.0], [298.009003, 11.0], [313.023102, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 20.0062 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E10_5:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329506", "EXTRACTSCAN": "7967", "SCANS": "7967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9507000000-393ee9dc054c8e396133"}, "peaks": [[59.012901, 497.0], [71.013, 264.0], [72.992401, 14.0], [73.028702, 12.0], [85.0289, 48.0], [87.008102, 12.0], [89.023903, 407.0], [95.013496, 14.0], [101.024101, 212.0], [113.0243, 111.0], [119.034698, 183.0], [131.034805, 30.0], [143.034698, 38.0], [149.045303, 14.0], [161.045502, 30.0], [163.061096, 50.0], [179.055893, 144.0], [181.071701, 13.0], [343.124298, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE40 (delta mass: 24.9846 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "135.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329507", "EXTRACTSCAN": "7968", "SCANS": "7968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-9100000000-603d7037706791ceb013"}, "peaks": [[34.970001, 79.0], [40.0173, 68.0], [41.002102, 317.0], [49.0075, 79.0], [50.007198, 68.0], [57.972301, 79.0], [59.009399, 68.0], [59.967499, 68.0], [61.798698, 68.0], [61.986599, 488.0], [63.019901, 79.0], [64.004303, 158.0], [64.998596, 999.0], [65.994904, 79.0], [68.014801, 68.0], [73.004303, 68.0], [79.015198, 68.0], [91.013901, 317.0], [92.020897, 237.0], [92.762398, 68.0], [92.989998, 68.0], [97.929703, 68.0], [98.943298, 68.0], [99.917198, 643.0], [102.930199, 68.0], [104.188698, 68.0], [108.017303, 68.0], [120.0084, 68.0], [134.883102, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 243.1472 Da; putative annotation: N/A; putative formula: C12H21NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:50:scan:2651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329508", "EXTRACTSCAN": "7969", "SCANS": "7969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-2930000000-f797f160f4d853942512"}, "peaks": [[80.051003, 14.0], [81.035103, 52.0], [82.030296, 317.0], [83.050797, 39.0], [84.009598, 11.0], [84.046097, 40.0], [85.029999, 45.0], [92.0513, 46.0], [94.030602, 111.0], [95.014702, 16.0], [97.066704, 13.0], [98.061996, 14.0], [107.038902, 32.0], [108.0467, 863.0], [109.030602, 19.0], [110.0261, 33.0], [110.062401, 33.0], [111.046402, 11.0], [112.041801, 212.0], [112.078102, 264.0], [122.025597, 11.0], [124.041, 65.0], [126.056602, 42.0], [134.024994, 13.0], [136.040497, 896.0], [151.112198, 56.0], [182.116898, 45.0], [195.101196, 17.0], [198.039505, 126.0], [212.128098, 53.0], [224.128601, 76.0], [242.139694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ingliforib (delta mass: 326.0124 Da; putative annotation: N/A; putative formula: C12H11N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329509", "EXTRACTSCAN": "7970", "SCANS": "7970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0829300000-f0dde8e0cb80835b6a0f"}, "peaks": [[62.2066, 18.0], [73.208298, 18.0], [76.208298, 18.0], [79.701698, 18.0], [84.427002, 15.0], [104.062302, 16.0], [141.854095, 16.0], [150.011307, 21.0], [155.046204, 57.0], [193.017303, 901.0], [195.014099, 35.0], [197.9048, 18.0], [215.394608, 19.0], [227.385696, 17.0], [233.261703, 18.0], [234.019897, 41.0], [253.919205, 19.0], [281.015686, 108.0], [290.893005, 19.0], [295.064606, 39.0], [319.755096, 16.0], [325.074799, 999.0], [327.071899, 34.0], [353.069092, 40.0], [450.4617, 18.0], [456.132996, 397.0], [458.129791, 21.0], [515.088989, 19.0], [610.4021, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 296.1105 Da; putative annotation: N/A; putative formula: C9H8N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89RZM_GW-4579-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run579:scan:4209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329510", "EXTRACTSCAN": "7971", "SCANS": "7971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9617000000-04738df60e76244da8ec"}, "peaks": [[56.3433, 70.0], [58.005299, 110.0], [59.013302, 556.0], [71.013199, 244.0], [71.236198, 78.0], [72.9925, 108.0], [74.055099, 84.0], [89.023804, 180.0], [99.624702, 79.0], [100.6287, 63.0], [101.024399, 210.0], [101.524002, 72.0], [107.194397, 76.0], [114.825798, 83.0], [139.001694, 93.0], [163.061005, 180.0], [163.998993, 99.0], [179.862793, 81.0], [187.575607, 93.0], [231.004196, 76.0], [233.0616, 86.0], [244.370193, 77.0], [320.150085, 113.0], [325.114014, 999.0], [329.679901, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307503 Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside (delta mass: 67.9864 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329511", "EXTRACTSCAN": "7972", "SCANS": "7972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0129004000-a8129d24bee725066d61"}, "peaks": [[104.218201, 11.0], [104.342796, 11.0], [109.451599, 11.0], [114.241096, 11.0], [135.044205, 17.0], [151.002808, 75.0], [178.998001, 46.0], [189.483002, 14.0], [231.5616, 11.0], [243.030396, 22.0], [255.029205, 85.0], [271.025299, 166.0], [272.029785, 28.0], [283.027191, 13.0], [296.790588, 13.0], [300.027588, 999.0], [301.034302, 422.0], [302.037506, 62.0], [348.359314, 11.0], [363.05011, 14.0], [369.100586, 12.0], [537.286621, 12.0], [609.145813, 530.0], [610.148987, 156.0], [611.165771, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 396.2152 Da; putative annotation: N/A; putative formula: C16H29N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D2:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329512", "EXTRACTSCAN": "7973", "SCANS": "7973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-9700000000-33e06769319475351fb5"}, "peaks": [[59.013302, 648.0], [71.013496, 560.0], [72.992599, 80.0], [73.0289, 176.0], [75.008499, 103.0], [85.029297, 243.0], [89.0242, 999.0], [93.43, 74.0], [94.7369, 75.0], [99.008904, 117.0], [101.0243, 418.0], [113.024498, 291.0], [118.924301, 162.0], [119.0354, 224.0], [125.097198, 116.0], [131.035004, 739.0], [161.046295, 93.0], [187.098099, 141.0], [191.056198, 413.0], [193.915298, 77.0], [302.923309, 82.0], [373.365387, 95.0], [379.530914, 86.0], [545.263184, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 164.0524 Da; putative annotation: N/A; putative formula: C7H8N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:6751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329513", "EXTRACTSCAN": "7974", "SCANS": "7974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0907400000-8c10152d7f8c8cc3d755"}, "peaks": [[119.048698, 116.0], [127.035896, 37.0], [145.0513, 37.0], [162.527802, 13.0], [163.040207, 998.0], [164.046295, 39.0], [253.072098, 32.0], [291.084015, 26.0], [307.09671, 18.0], [325.117004, 999.0], [438.157715, 32.0], [471.160187, 490.0], [471.261688, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 122.0883 Da; putative annotation: N/A; putative formula: C7H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329514", "EXTRACTSCAN": "7975", "SCANS": "7975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054o-0244590000-1c94e90a182e7863fc98"}, "peaks": [[78.961197, 37.0], [96.963097, 13.0], [134.046997, 63.0], [158.925797, 159.0], [174.974106, 19.0], [174.983093, 41.0], [176.933105, 19.0], [192.985596, 30.0], [211.003601, 28.0], [214.017899, 11.0], [254.945908, 13.0], [272.956696, 476.0], [273.960114, 15.0], [293.12439, 22.0], [323.142487, 23.0], [324.142487, 25.0], [328.045685, 342.0], [329.050507, 20.0], [346.058014, 164.0], [368.09079, 11.0], [408.013489, 408.0], [426.025299, 267.0], [540.056702, 999.0], [541.050781, 36.0], [541.067688, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 114.0683 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_7:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329515", "EXTRACTSCAN": "7976", "SCANS": "7976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9621000000-a438c9a1e7d63ec61233"}, "peaks": [[57.033501, 113.0], [59.012798, 999.0], [70.981102, 89.0], [71.012802, 646.0], [73.028603, 340.0], [78.958199, 118.0], [79.956497, 100.0], [80.964302, 128.0], [81.033203, 103.0], [83.012604, 169.0], [85.028099, 461.0], [87.007797, 204.0], [89.023399, 543.0], [95.012497, 90.0], [97.028702, 212.0], [99.007896, 103.0], [99.044601, 98.0], [101.0233, 636.0], [109.028603, 126.0], [111.008202, 333.0], [112.0158, 123.0], [113.023499, 303.0], [113.060097, 367.0], [115.039101, 117.0], [127.040199, 105.0], [132.0466, 108.0], [136.039505, 146.0], [140.047897, 131.0], [157.0504, 133.0], [163.060593, 182.0], [164.214493, 107.0], [168.629593, 96.0], [178.087906, 104.0], [178.712097, 100.0], [219.868805, 470.0], [221.130493, 172.0], [229.2323, 97.0], [247.109497, 189.0], [265.117889, 367.0], [291.098389, 114.0], [309.108002, 942.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 9.9631 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.977000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:6281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329516", "EXTRACTSCAN": "7977", "SCANS": "7977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugi-2900000000-09c075aeae05fc2d929e"}, "peaks": [[50.203899, 17.0], [59.8983, 13.0], [60.976501, 14.0], [63.022999, 38.0], [65.002403, 28.0], [65.160797, 14.0], [77.686501, 15.0], [78.958199, 22.0], [83.013, 55.0], [83.414398, 17.0], [84.989899, 629.0], [90.997299, 31.0], [96.968803, 36.0], [102.606697, 14.0], [107.0131, 155.0], [109.028702, 105.0], [122.958099, 15.0], [133.219803, 15.0], [134.9673, 48.0], [134.987305, 201.0], [135.044693, 48.0], [146.036697, 50.0], [150.953506, 175.0], [151.003204, 999.0], [155.352798, 17.0], [161.060699, 24.0], [164.047394, 36.0], [169.014099, 110.0], [178.957596, 34.0], [178.977798, 58.0], [178.998306, 814.0], [179.034302, 84.0], [179.071198, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 146.0917 Da; putative annotation: N/A; putative formula: C3H10N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329517", "EXTRACTSCAN": "7978", "SCANS": "7978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-1901000000-e3d7a20a26ad9ff5a820"}, "peaks": [[58.880699, 39.0], [59.012299, 50.0], [64.120003, 39.0], [72.595901, 36.0], [74.023201, 227.0], [125.750198, 41.0], [128.034103, 850.0], [141.066101, 193.0], [145.061005, 71.0], [145.0858, 113.0], [146.286896, 48.0], [164.723801, 40.0], [167.031998, 82.0], [167.045303, 999.0], [170.045303, 53.0], [185.056, 687.0], [227.067596, 303.0], [300.100006, 74.0], [301.072205, 108.0], [313.140594, 112.0], [316.095001, 64.0], [331.149506, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 302.1008 Da; putative annotation: N/A; putative formula: C16H19N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329518", "EXTRACTSCAN": "7979", "SCANS": "7979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8908100000-4ae56d1d356efd7b8e2d"}, "peaks": [[71.012398, 209.0], [71.048698, 12.0], [73.028, 16.0], [83.012299, 11.0], [85.028, 29.0], [87.007301, 223.0], [87.043701, 13.0], [89.022903, 454.0], [95.012398, 12.0], [99.043701, 113.0], [101.022903, 223.0], [113.023003, 151.0], [113.059303, 113.0], [119.033501, 203.0], [125.023003, 44.0], [131.0336, 27.0], [139.038803, 21.0], [143.033707, 67.0], [149.044296, 18.0], [161.044403, 58.0], [179.055099, 197.0], [341.108887, 999.0], [429.124695, 24.0], [441.161194, 11.0], [485.151215, 61.0], [499.167389, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 728.1951 Da; putative annotation: N/A; putative formula: C41H36N4O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329519", "EXTRACTSCAN": "7980", "SCANS": "7980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0921000000-38325648d19e15927256"}, "peaks": [[65.002701, 74.0], [83.013496, 84.0], [93.104797, 24.0], [95.013397, 23.0], [107.013901, 155.0], [109.029503, 26.0], [116.155197, 23.0], [124.017303, 30.0], [125.024002, 171.0], [136.730301, 24.0], [151.003799, 999.0], [152.011902, 215.0], [153.019897, 49.0], [161.025101, 107.0], [163.004593, 99.0], [163.0401, 25.0], [169.014603, 139.0], [173.023697, 28.0], [175.040298, 31.0], [178.998199, 479.0], [187.039795, 33.0], [189.020798, 25.0], [189.0578, 26.0], [190.998306, 38.0], [192.006302, 29.0], [205.051498, 26.0], [213.057495, 43.0], [215.035797, 39.0], [227.033905, 34.0], [243.030899, 36.0], [247.062302, 23.0], [255.029602, 29.0], [256.040894, 27.0], [257.046387, 104.0], [258.053986, 31.0], [269.045013, 48.0], [285.040802, 23.0], [295.027496, 95.0], [296.034698, 125.0], [297.042206, 126.0], [299.018707, 38.0], [313.034485, 44.0], [339.053101, 24.0], [340.020508, 85.0], [341.033386, 282.0], [393.063995, 45.0], [527.671692, 24.0], [545.108582, 85.0], [589.108215, 27.0], [880.203308, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 1.9953 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329520", "EXTRACTSCAN": "7981", "SCANS": "7981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8622900000-78d74a72dd77a71c0a1e"}, "peaks": [[53.9049, 21.0], [53.9077, 43.0], [59.0103, 19.0], [59.0131, 278.0], [65.841202, 11.0], [71.013199, 178.0], [73.0289, 26.0], [83.013397, 15.0], [85.029099, 56.0], [87.008598, 15.0], [88.403099, 12.0], [89.024101, 223.0], [91.892097, 16.0], [95.361198, 11.0], [97.029404, 17.0], [99.008301, 34.0], [101.0242, 205.0], [101.239899, 12.0], [110.643097, 12.0], [111.884201, 13.0], [113.024399, 125.0], [119.034798, 117.0], [125.024696, 29.0], [131.035004, 21.0], [138.033096, 12.0], [140.774902, 12.0], [143.035202, 25.0], [149.045898, 23.0], [152.491302, 13.0], [161.045898, 42.0], [179.056198, 92.0], [187.659302, 12.0], [221.066498, 176.0], [245.067093, 14.0], [263.076813, 20.0], [288.362305, 13.0], [323.098389, 173.0], [331.427704, 16.0], [383.11969, 53.0], [485.150909, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(4-Aminobenzoyl)-L-glutamic acid (delta mass: 73.9329 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1D:scan:909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329521", "EXTRACTSCAN": "7982", "SCANS": "7982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2590000000-d2ec18b8e89c0b655169"}, "peaks": [[50.5602, 34.0], [50.903599, 36.0], [55.901199, 42.0], [56.678299, 37.0], [58.578701, 43.0], [62.9972, 39.0], [71.203903, 34.0], [71.8825, 36.0], [75.117897, 35.0], [87.6222, 36.0], [92.049896, 121.0], [105.541496, 35.0], [108.755997, 39.0], [135.055695, 104.0], [136.040207, 390.0], [156.428696, 43.0], [166.696503, 40.0], [173.457596, 54.0], [173.776505, 41.0], [177.102905, 260.0], [203.080994, 53.0], [221.092896, 208.0], [221.102798, 44.0], [233.952805, 39.0], [236.259598, 35.0], [243.510406, 44.0], [247.072601, 62.0], [251.422195, 37.0], [265.082794, 999.0], [278.7677, 37.0], [336.597809, 38.0], [339.198608, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xanthosine 5'-monophosphate (delta mass: 97.9759 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_3_2:scan:2262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329522", "EXTRACTSCAN": "7983", "SCANS": "7983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0139000000-efdbd28ce38d1b89aaf7"}, "peaks": [[78.959198, 66.0], [96.960403, 16.0], [96.9701, 16.0], [151.025696, 199.0], [192.991806, 12.0], [211.002594, 369.0], [363.0336, 999.0], [461.137695, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 634.2328 Da; putative annotation: N/A; putative formula: C38H30N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_63:scan:432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329523", "EXTRACTSCAN": "7984", "SCANS": "7984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l0-7900000000-ef11ac07a84fb1fe3643"}, "peaks": [[57.034, 44.0], [59.013302, 96.0], [60.3162, 11.0], [69.034103, 59.0], [71.013298, 85.0], [72.992599, 366.0], [73.028999, 598.0], [83.013298, 64.0], [85.028999, 432.0], [86.831802, 11.0], [87.008202, 23.0], [95.013199, 67.0], [99.008301, 115.0], [101.023804, 179.0], [103.039703, 36.0], [103.713699, 10.0], [113.023804, 999.0], [115.003098, 109.0], [115.039497, 11.0], [126.912399, 11.0], [129.019302, 25.0], [131.0345, 548.0], [142.150894, 10.0], [152.779907, 12.0], [157.014008, 96.0], [173.115799, 10.0], [175.024506, 287.0], [178.279297, 21.0], [212.913696, 11.0], [295.741211, 13.0], [611.39093, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 186.0889 Da; putative annotation: N/A; putative formula: C9H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:2373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329524", "EXTRACTSCAN": "7985", "SCANS": "7985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9604000000-dbfd2014dd2688b8afb3"}, "peaks": [[55.152, 63.0], [58.6465, 64.0], [59.013199, 966.0], [65.282898, 79.0], [65.504501, 61.0], [71.013496, 492.0], [73.029198, 96.0], [85.029099, 153.0], [89.024101, 258.0], [98.703796, 73.0], [99.008904, 79.0], [101.024399, 421.0], [113.0243, 218.0], [119.034698, 157.0], [120.138298, 72.0], [161.045395, 378.0], [170.993805, 76.0], [174.041504, 68.0], [177.215897, 84.0], [179.054901, 87.0], [180.305893, 77.0], [189.266098, 83.0], [196.673294, 74.0], [225.860199, 67.0], [305.124115, 999.0], [319.729889, 94.0], [351.691986, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_43RM_BESC-388-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run720:scan:1184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329525", "EXTRACTSCAN": "7986", "SCANS": "7986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-f73be7976550cbc0127d"}, "peaks": [[72.992996, 15.0], [123.008904, 38.0], [138.032303, 226.0], [153.055801, 121.0], [166.998703, 17.0], [173.045593, 65.0], [182.022095, 191.0], [197.045502, 999.0], [197.055603, 14.0], [197.061798, 13.0], [202.078796, 41.0], [313.093292, 13.0], [359.044586, 27.0], [359.098511, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 406.1262 Da; putative annotation: Salicortin; putative formula: C20H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1040:scan:1957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329526", "EXTRACTSCAN": "7987", "SCANS": "7987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-1930200000-99cf57d60b78e71ae9aa"}, "peaks": [[75.585197, 18.0], [75.610199, 15.0], [76.117798, 16.0], [77.031303, 16.0], [81.034798, 34.0], [83.050201, 436.0], [85.029404, 30.0], [93.034599, 183.0], [95.664299, 18.0], [101.0243, 56.0], [109.029602, 160.0], [111.045197, 999.0], [113.024498, 74.0], [121.029503, 217.0], [123.045197, 712.0], [129.055801, 95.0], [137.024506, 454.0], [147.896896, 18.0], [147.906601, 35.0], [147.9151, 62.0], [147.925201, 62.0], [147.934296, 41.0], [147.942398, 17.0], [148.098206, 18.0], [155.029205, 19.0], [155.035004, 401.0], [161.045593, 173.0], [168.760498, 23.0], [173.045593, 327.0], [173.500702, 36.0], [175.0401, 19.0], [202.078796, 943.0], [202.089096, 12.0], [202.095901, 227.0], [202.100494, 135.0], [226.587906, 19.0], [231.067001, 20.0], [261.075287, 19.0], [273.098389, 33.0], [285.098114, 64.0], [293.067413, 26.0], [317.088196, 111.0], [355.103302, 23.0], [423.130005, 936.0], [579.171387, 33.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of Methyl 3-hydroxybenzoate (delta mass: 152.0477 Da; putative annotation: \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\"; putative formula: C8H8O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6C:scan:338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329527", "EXTRACTSCAN": "7988", "SCANS": "7988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0920000000-53385a01d9dab94da1a5"}, "peaks": [[91.0187, 44.0], [107.050003, 26.0], [108.021004, 13.0], [109.029297, 86.0], [121.029297, 35.0], [123.044502, 10.0], [135.008606, 58.0], [136.052795, 32.0], [151.039795, 999.0], [151.046295, 17.0], [151.050003, 13.0], [153.055298, 19.0], [173.460693, 21.0], [201.055801, 20.0], [229.0504, 46.0], [241.050293, 18.0], [243.029694, 14.0], [244.074005, 85.0], [259.061493, 26.0], [259.097198, 70.0], [271.060913, 12.0], [287.057495, 39.0], [288.065002, 60.0], [303.088409, 130.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of Xylitol (delta mass: 144.0429 Da; putative annotation: \"\"1,6-ANHYDRO-B-GLUCOSE\"\"; putative formula: C6H8O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A15M_Neg_MS2_rep2:scan:642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329528", "EXTRACTSCAN": "7989", "SCANS": "7989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9880000000-5912289850853d56aeab"}, "peaks": [[59.013802, 410.0], [71.014, 523.0], [72.993301, 143.0], [73.029404, 175.0], [80.965401, 263.0], [83.014, 98.0], [85.029503, 200.0], [87.009102, 151.0], [89.024498, 469.0], [95.012901, 58.0], [96.960098, 104.0], [97.029602, 106.0], [99.008797, 75.0], [99.045197, 85.0], [101.024399, 369.0], [106.7948, 65.0], [109.029503, 103.0], [111.008797, 354.0], [111.044998, 66.0], [113.024399, 197.0], [119.328903, 65.0], [124.0401, 77.0], [126.056099, 89.0], [129.019699, 139.0], [136.076706, 83.0], [137.060699, 74.0], [137.717697, 61.0], [143.035095, 225.0], [147.088593, 63.0], [151.040298, 89.0], [156.029007, 63.0], [163.0616, 471.0], [168.888901, 84.0], [169.050995, 89.0], [207.114395, 118.0], [208.097198, 78.0], [231.050903, 76.0], [233.093903, 83.0], [251.061493, 64.0], [251.103897, 342.0], [263.077209, 211.0], [295.053986, 459.0], [295.099091, 999.0], [295.13089, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 139.0273 Da; putative annotation: N/A; putative formula: C6H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_NEG:scan:3707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329529", "EXTRACTSCAN": "7990", "SCANS": "7990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5900000000-a6660c2dd55177352f21"}, "peaks": [[59.013401, 13.0], [66.033997, 12.0], [66.0345, 16.0], [66.035004, 15.0], [71.013, 19.0], [71.013496, 21.0], [71.014099, 18.0], [72.991501, 31.0], [72.992104, 59.0], [72.992699, 83.0], [72.993301, 72.0], [72.993896, 42.0], [72.994499, 14.0], [75.004601, 17.0], [75.005997, 21.0], [75.006599, 53.0], [75.007301, 156.0], [75.007896, 295.0], [75.008499, 430.0], [75.009102, 393.0], [75.009697, 241.0], [75.0103, 99.0], [75.011002, 18.0], [94.027496, 20.0], [94.028397, 46.0], [94.029297, 74.0], [94.030098, 78.0], [94.030998, 50.0], [94.031799, 23.0], [117.017601, 14.0], [117.018799, 20.0], [117.019997, 20.0], [117.021202, 14.0], [135.022903, 16.0], [135.024399, 50.0], [135.025894, 172.0], [135.027298, 475.0], [135.028793, 802.0], [135.030304, 999.0], [135.031799, 748.0], [135.033295, 426.0], [135.034805, 132.0], [135.036301, 32.0], [135.037796, 13.0], [135.039093, 13.0], [138.017807, 14.0], [138.019394, 18.0], [138.020905, 17.0], [151.942596, 12.0], [152.963699, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 123.0682 Da; putative annotation: N/A; putative formula: C7H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:2330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329530", "EXTRACTSCAN": "7991", "SCANS": "7991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-4900000000-b58f25a9fc1d8c7c98f1"}, "peaks": [[59.013599, 126.0], [71.004204, 62.0], [74.266998, 73.0], [75.709801, 95.0], [77.644096, 76.0], [78.571297, 73.0], [85.029198, 340.0], [88.666603, 78.0], [92.363899, 77.0], [95.013496, 114.0], [97.170403, 71.0], [98.175102, 70.0], [99.008698, 179.0], [101.024399, 590.0], [103.003601, 95.0], [113.0243, 999.0], [117.0196, 96.0], [122.060898, 546.0], [128.591599, 86.0], [129.019394, 103.0], [129.601807, 70.0], [175.024597, 212.0], [238.313705, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 242.1521 Da; putative annotation: N/A; putative formula: C13H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329531", "EXTRACTSCAN": "7992", "SCANS": "7992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4940000000-bd58f492793d274269ea"}, "peaks": [[50.943001, 23.0], [54.191101, 32.0], [57.014801, 24.0], [59.0135, 102.0], [63.1432, 28.0], [71.013702, 79.0], [72.005798, 30.0], [72.992897, 58.0], [75.008499, 78.0], [81.939301, 33.0], [85.029404, 234.0], [86.758904, 30.0], [89.0243, 32.0], [90.809502, 28.0], [94.2957, 32.0], [95.013901, 71.0], [99.008904, 58.0], [103.003502, 122.0], [113.024399, 999.0], [117.019203, 35.0], [128.653, 34.0], [129.018997, 45.0], [138.404495, 36.0], [157.014206, 39.0], [175.024704, 419.0], [193.034805, 188.0], [223.134399, 32.0], [241.144394, 751.0], [241.182098, 94.0], [417.212311, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 216.1735 Da; putative annotation: N/A; putative formula: C13H20N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329532", "EXTRACTSCAN": "7993", "SCANS": "7993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xu-5952000000-11797838a3b21ddbadea"}, "peaks": [[59.0135, 105.0], [59.3409, 30.0], [66.654503, 32.0], [69.315102, 32.0], [70.237602, 33.0], [71.013603, 82.0], [72.992996, 42.0], [75.008499, 83.0], [75.2435, 34.0], [85.024803, 47.0], [85.029404, 350.0], [87.008499, 51.0], [92.0634, 69.0], [95.013603, 67.0], [99.008797, 104.0], [103.003502, 85.0], [113.024399, 999.0], [117.019402, 54.0], [127.209702, 40.0], [129.019104, 78.0], [140.067001, 34.0], [142.772598, 46.0], [175.024307, 272.0], [180.159302, 37.0], [193.035202, 155.0], [215.071899, 99.0], [215.165298, 928.0], [255.2341, 96.0], [308.978302, 59.0], [323.962402, 36.0], [391.196899, 478.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 215.1604 Da; putative annotation: N/A; putative formula: C10H21N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329533", "EXTRACTSCAN": "7994", "SCANS": "7994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4982000000-0681eaae41689737c726"}, "peaks": [[53.7752, 27.0], [53.8381, 27.0], [55.640202, 32.0], [55.802101, 28.0], [58.696899, 30.0], [59.0135, 157.0], [63.733101, 33.0], [69.9347, 31.0], [71.013702, 118.0], [72.992897, 43.0], [75.008499, 102.0], [76.271103, 38.0], [80.400497, 43.0], [85.029404, 291.0], [86.0327, 95.0], [95.013702, 107.0], [99.008499, 85.0], [103.003403, 71.0], [113.024399, 999.0], [113.0317, 76.0], [114.027603, 409.0], [114.858101, 37.0], [117.019096, 72.0], [129.019806, 78.0], [133.013199, 42.0], [162.022995, 36.0], [175.024597, 238.0], [175.741501, 39.0], [176.028, 87.0], [193.035095, 155.0], [194.038895, 105.0], [213.055801, 357.0], [213.149597, 452.0], [214.059097, 653.0], [214.153, 668.0], [243.9431, 47.0], [247.119904, 43.0], [315.163605, 39.0], [354.754913, 35.0], [367.537689, 39.0], [382.732697, 36.0], [390.186798, 626.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 80.1093 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_1:scan:4291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329534", "EXTRACTSCAN": "7995", "SCANS": "7995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-8920000000-537d139dea6328e8a0ad"}, "peaks": [[59.012699, 312.0], [63.961399, 388.0], [71.012802, 371.0], [72.991898, 675.0], [73.028503, 197.0], [74.023804, 306.0], [75.007698, 362.0], [76.969299, 418.0], [79.956398, 596.0], [80.963997, 207.0], [85.028297, 774.0], [87.007599, 810.0], [88.039299, 424.0], [89.023102, 479.0], [92.9944, 204.0], [94.028503, 366.0], [98.023598, 216.0], [101.023499, 298.0], [103.002602, 381.0], [110.023598, 162.0], [112.039101, 194.0], [113.023399, 999.0], [124.039398, 952.0], [125.043098, 266.0], [127.049896, 167.0], [130.087204, 147.0], [131.033707, 235.0], [140.034698, 205.0], [142.086395, 424.0], [148.042007, 155.0], [162.022003, 157.0], [164.070999, 285.0], [165.074295, 195.0], [169.007507, 464.0], [172.096603, 152.0], [180.990601, 167.0], [182.091904, 198.0], [184.0242, 318.0], [186.076508, 373.0], [189.013901, 335.0], [193.033905, 510.0], [193.073593, 147.0], [213.123795, 496.0], [229.099594, 257.0], [232.983307, 448.0], [252.988495, 298.0], [272.124207, 181.0], [272.996002, 262.0], [273.027008, 170.0], [273.058807, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 617.3591 Da; putative annotation: N/A; putative formula: C36H43N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "780.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329535", "EXTRACTSCAN": "7996", "SCANS": "7996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmj-3921000000-e9428cea4ff635ce8b78"}, "peaks": [[54.7743, 19.0], [58.004902, 31.0], [59.0126, 210.0], [71.012703, 118.0], [72.991798, 24.0], [73.028198, 59.0], [80.197304, 15.0], [85.028099, 35.0], [86.686203, 15.0], [89.023201, 211.0], [99.007698, 33.0], [101.0233, 380.0], [103.039001, 218.0], [113.023399, 24.0], [115.038696, 19.0], [119.034203, 221.0], [131.034103, 33.0], [143.034302, 106.0], [145.049805, 72.0], [161.0448, 23.0], [163.060501, 999.0], [178.225006, 18.0], [205.071198, 178.0], [247.082703, 500.0], [285.856689, 16.0], [307.10379, 233.0], [325.115509, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid, 2-[3-(3,7-dimethyl-2,6-octadien-1-yl)-2,6-dihydroxybenzoyl]-5-formyl-3-hydroxy- (delta mass: 921.004 Da; putative annotation: N/A; putative formula: C43H27N3O9S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1358.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3114:scan:511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329536", "EXTRACTSCAN": "7997", "SCANS": "7997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0423900000-3ecb669ed8efdc1442aa"}, "peaks": [[103.020897, 16.0], [108.019203, 22.0], [119.010002, 52.0], [121.027702, 154.0], [122.033401, 17.0], [131.086502, 15.0], [145.026901, 19.0], [147.007095, 45.0], [151.000793, 16.0], [159.081604, 38.0], [163.041901, 15.0], [163.076996, 19.0], [165.017807, 221.0], [166.025101, 23.0], [175.070908, 18.0], [181.957901, 18.0], [191.001404, 80.0], [201.057098, 22.0], [202.9823, 20.0], [218.028503, 16.0], [221.006805, 15.0], [228.142395, 18.0], [237.059097, 19.0], [245.157593, 51.0], [249.076508, 14.0], [261.090912, 14.0], [271.132111, 237.0], [275.0242, 16.0], [277.087494, 25.0], [279.102203, 14.0], [305.080292, 64.0], [306.095001, 23.0], [307.098114, 16.0], [308.104401, 21.0], [309.081604, 18.0], [329.136505, 19.0], [347.165192, 24.0], [350.080597, 15.0], [351.086487, 29.0], [357.172699, 13.0], [375.163086, 198.0], [376.167389, 36.0], [393.175598, 68.0], [419.150909, 275.0], [420.152588, 37.0], [421.230713, 15.0], [437.162598, 999.0], [438.171295, 161.0], [439.162994, 25.0], [479.069489, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (delta mass: 564.1843 Da; putative annotation: N/A; putative formula: C27H32O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1081.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3307:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329537", "EXTRACTSCAN": "7998", "SCANS": "7998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0119010000-8951b21e910dca6ef2ef"}, "peaks": [[83.012604, 29.0], [122.040703, 13.0], [133.029999, 15.0], [151.076599, 23.0], [156.074203, 12.0], [160.182297, 12.0], [165.092606, 15.0], [171.684601, 12.0], [172.050201, 14.0], [172.766602, 13.0], [177.018204, 33.0], [177.059097, 28.0], [187.733505, 15.0], [193.007797, 15.0], [193.087799, 213.0], [194.091797, 17.0], [204.077896, 14.0], [205.042206, 15.0], [219.065094, 93.0], [220.083206, 26.0], [221.077805, 21.0], [240.585907, 13.0], [243.067596, 30.0], [247.060196, 93.0], [248.076294, 13.0], [249.322296, 22.0], [261.089996, 16.0], [262.080505, 15.0], [269.114685, 22.0], [283.135498, 82.0], [301.066803, 23.0], [311.131287, 89.0], [326.122711, 21.0], [327.123596, 863.0], [328.127014, 21.0], [337.108002, 17.0], [351.129791, 52.0], [355.120789, 999.0], [356.122986, 121.0], [357.121094, 22.0], [369.134796, 57.0], [381.116089, 24.0], [384.140594, 12.0], [393.132294, 14.0], [489.179108, 178.0], [490.186707, 24.0], [517.172791, 304.0], [518.180725, 41.0], [609.184326, 44.0], [610.197815, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Chlorounguinol (delta mass: 921.005 Da; putative annotation: N/A; putative formula: C43H27N3O9S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1280.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3116:scan:428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329538", "EXTRACTSCAN": "7999", "SCANS": "7999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-b8c0cb0f8240bc4510eb"}, "peaks": [[138.998505, 21.0], [154.990402, 11.0], [157.007904, 34.0], [171.080795, 12.0], [182.9879, 23.0], [209.006195, 19.0], [209.062393, 16.0], [222.009598, 11.0], [237.086502, 12.0], [249.068604, 15.0], [255.101807, 27.0], [259.045593, 10.0], [260.022003, 21.0], [267.10199, 31.0], [272.062408, 17.0], [279.1073, 44.0], [287.084015, 11.0], [295.096588, 42.0], [299.047485, 17.0], [300.055695, 57.0], [301.062286, 21.0], [302.042206, 19.0], [303.0448, 254.0], [304.044891, 62.0], [315.082489, 99.0], [316.087311, 15.0], [323.09021, 23.0], [331.086212, 12.0], [359.070892, 999.0], [360.069214, 55.0], [361.071106, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Echoside C (delta mass: 908.2813 Da; putative annotation: N/A; putative formula: C53H44N6O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1361.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_GG4_01_3138:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329539", "EXTRACTSCAN": "8000", "SCANS": "8000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0190800000-df8c88c36a73d66b1d8f"}, "peaks": [[89.026299, 24.0], [99.008202, 22.0], [113.025101, 100.0], [117.021004, 16.0], [157.0112, 11.0], [168.357498, 13.0], [175.022095, 90.0], [186.031601, 25.0], [261.100006, 11.0], [275.076385, 59.0], [275.607697, 13.0], [276.074707, 26.0], [276.22641, 13.0], [277.087097, 999.0], [278.091888, 83.0], [280.156891, 11.0], [317.120514, 10.0], [377.110901, 12.0], [453.1185, 914.0], [454.121094, 185.0], [455.117401, 21.0], [847.497925, 13.0], [967.627625, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 183.0649 Da; putative annotation: N/A; putative formula: C7H9N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D147_NEG:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329540", "EXTRACTSCAN": "8001", "SCANS": "8001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6911000000-6cce4a0dfd5d9cfd1513"}, "peaks": [[50.9701, 16.0], [51.750198, 17.0], [57.525501, 16.0], [61.745701, 15.0], [64.091797, 15.0], [71.013397, 150.0], [72.992401, 38.0], [75.008202, 98.0], [80.659698, 17.0], [85.028999, 582.0], [87.008202, 83.0], [88.039803, 19.0], [89.023598, 61.0], [95.013298, 255.0], [97.040199, 110.0], [99.008202, 209.0], [103.0028, 68.0], [103.042, 44.0], [104.049698, 29.0], [110.035103, 67.0], [111.008301, 25.0], [113.023804, 999.0], [115.0028, 44.0], [117.0187, 80.0], [126.030296, 207.0], [129.018204, 69.0], [144.378601, 16.0], [146.100998, 17.0], [148.776306, 16.0], [148.797104, 17.0], [148.809692, 21.0], [148.823898, 16.0], [157.013306, 15.0], [164.070602, 16.0], [173.570602, 18.0], [175.024002, 165.0], [178.668198, 16.0], [179.072906, 32.0], [180.080902, 99.0], [182.056305, 214.0], [195.248398, 16.0], [196.075806, 44.0], [202.074005, 17.0], [222.055405, 19.0], [224.070801, 157.0], [239.603104, 16.0], [260.388611, 19.0], [268.060089, 54.0], [292.129791, 31.0], [358.087799, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 67.9986 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S2-0803-NEG:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329541", "EXTRACTSCAN": "8002", "SCANS": "8002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1900000000-f332bda384b3cf1b09b1"}, "peaks": [[42.0, 59.0], [67.035202, 26.0], [74.027397, 28.0], [82.034401, 19.0], [84.049797, 136.0], [86.026299, 20.0], [99.060501, 32.0], [101.076698, 86.0], [102.062897, 22.0], [109.0466, 228.0], [109.4561, 22.0], [127.057999, 713.0], [128.040298, 211.0], [144.612793, 13.0], [145.069397, 999.0], [145.104996, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 40:4 (delta mass: 67.9803 Da; putative annotation: N/A; putative formula: C3HP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "862.551000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_15.118:scan:2554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329542", "EXTRACTSCAN": "8003", "SCANS": "8003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0026000930-266f92673d631e3d972e"}, "peaks": [[196.036102, 10.0], [281.25119, 11.0], [283.264313, 273.0], [287.272491, 22.0], [331.264709, 668.0], [333.282288, 16.0], [480.30899, 64.0], [780.584595, 13.0], [794.572815, 999.0], [802.638977, 43.0], [862.556519, 352.0], [862.657715, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arjunic acid (delta mass: 510.3314 Da; putative annotation: N/A; putative formula: C28H50N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "997.674000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RM_BESC-388-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run880:scan:2751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329543", "EXTRACTSCAN": "8004", "SCANS": "8004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0010900000-53ac8211a26a9382050b"}, "peaks": [[147.921097, 12.0], [202.078796, 169.0], [202.101105, 16.0], [423.326996, 19.0], [425.342712, 35.0], [443.353088, 34.0], [457.332886, 14.0], [467.316986, 30.0], [469.332306, 241.0], [487.342804, 999.0], [997.669678, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 598.2125 Da; putative annotation: N/A; putative formula: C26H46O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329544", "EXTRACTSCAN": "8005", "SCANS": "8005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c03-8922200000-a6da07286e552c58140b"}, "peaks": [[52.127399, 87.0], [59.012798, 718.0], [71.012802, 813.0], [80.276901, 90.0], [85.028297, 205.0], [87.007599, 126.0], [89.0233, 440.0], [95.7341, 110.0], [101.023499, 176.0], [113.023399, 999.0], [127.348297, 97.0], [128.034302, 216.0], [131.033905, 636.0], [137.023804, 118.0], [149.044693, 229.0], [177.076599, 252.0], [191.055695, 131.0], [225.373596, 107.0], [245.067398, 95.0], [287.188599, 103.0], [291.110199, 369.0], [306.220886, 103.0], [309.119995, 694.0], [423.151001, 235.0], [441.162292, 377.0], [485.559113, 107.0], [613.315613, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 202.0849 Da; putative annotation: N/A; putative formula: C10H18S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329545", "EXTRACTSCAN": "8006", "SCANS": "8006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-8922000000-f0fac85152d32fec7377"}, "peaks": [[59.012798, 999.0], [59.856602, 95.0], [61.987202, 221.0], [71.012703, 589.0], [73.028397, 273.0], [73.907997, 90.0], [77.188797, 93.0], [85.028198, 266.0], [87.0075, 177.0], [89.023399, 858.0], [101.023399, 715.0], [105.063004, 100.0], [113.0233, 438.0], [113.071503, 104.0], [114.055, 365.0], [119.033997, 295.0], [119.850502, 114.0], [120.221497, 100.0], [127.049896, 123.0], [128.0345, 300.0], [131.033707, 236.0], [141.018295, 90.0], [143.034393, 118.0], [149.7854, 97.0], [161.0439, 245.0], [180.065598, 160.0], [185.092194, 141.0], [221.542496, 166.0], [239.000504, 98.0], [249.096695, 215.0], [253.082993, 382.0], [306.192413, 142.0], [307.835114, 99.0], [341.69519, 95.0], [381.134613, 317.0], [381.177612, 129.0], [381.220795, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 108.0207 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329546", "EXTRACTSCAN": "8007", "SCANS": "8007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-6953100000-819080ae1bedb7a98bdb"}, "peaks": [[50.1138, 117.0], [55.935699, 114.0], [59.012798, 719.0], [71.012703, 574.0], [82.686798, 115.0], [85.028702, 241.0], [89.023499, 803.0], [90.730301, 132.0], [101.023598, 490.0], [113.023804, 320.0], [114.055603, 186.0], [119.034203, 266.0], [125.023804, 341.0], [127.050499, 472.0], [128.034195, 999.0], [129.038696, 210.0], [146.044205, 248.0], [161.044998, 207.0], [165.948898, 128.0], [169.8479, 138.0], [207.125702, 210.0], [220.445496, 318.0], [221.067505, 213.0], [238.083099, 267.0], [245.113693, 195.0], [251.115601, 196.0], [264.098785, 216.0], [286.189087, 591.0], [297.699799, 119.0], [302.119598, 123.0], [317.130798, 165.0], [353.639587, 123.0], [358.208801, 605.0], [359.212189, 409.0], [395.382996, 134.0], [434.921997, 139.0], [449.252197, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 300.0612 Da; putative annotation: N/A; putative formula: C9H17O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329547", "EXTRACTSCAN": "8008", "SCANS": "8008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9601300000-9e2d985b21925a9452c2"}, "peaks": [[56.457699, 49.0], [59.012501, 251.0], [71.012398, 280.0], [73.028297, 83.0], [78.957603, 73.0], [83.609901, 51.0], [85.028198, 204.0], [89.023003, 999.0], [91.372299, 57.0], [97.028198, 73.0], [99.925003, 67.0], [101.023102, 132.0], [108.257797, 49.0], [113.023102, 314.0], [116.927002, 112.0], [119.034103, 53.0], [125.023201, 83.0], [131.033203, 419.0], [140.009796, 70.0], [149.044205, 69.0], [161.044403, 233.0], [169.012802, 99.0], [263.078186, 75.0], [269.066803, 87.0], [291.540009, 58.0], [323.097687, 221.0], [327.492096, 60.0], [335.0961, 64.0], [449.104095, 783.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100988 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid (delta mass: 56.0257 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P6_E1-E12_NEG:scan:4546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329548", "EXTRACTSCAN": "8009", "SCANS": "8009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-cff681290840f852df3d"}, "peaks": [[55.7659, 13.0], [55.879398, 15.0], [59.1194, 13.0], [80.478302, 14.0], [81.045303, 15.0], [100.933601, 73.0], [116.045601, 40.0], [116.050003, 999.0], [117.053703, 25.0], [119.157799, 14.0], [133.186493, 16.0], [142.029205, 229.0], [143.037292, 20.0], [144.045593, 95.0], [148.066299, 14.0], [160.040604, 60.0], [173.516495, 67.0], [173.525894, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 146.0579 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_22LM_BESC-285-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run48:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329549", "EXTRACTSCAN": "8010", "SCANS": "8010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-3971000000-ffa8df13eec633a2c2fe"}, "peaks": [[59.013802, 163.0], [63.1348, 25.0], [67.189796, 21.0], [71.013802, 130.0], [73.029503, 30.0], [79.606003, 21.0], [83.014, 24.0], [85.029602, 41.0], [87.008797, 42.0], [89.024399, 435.0], [99.045097, 70.0], [100.687798, 23.0], [101.024399, 205.0], [112.5243, 24.0], [113.024498, 210.0], [115.5868, 29.0], [119.035103, 217.0], [130.685303, 24.0], [131.035202, 46.0], [141.7323, 28.0], [143.035004, 162.0], [145.641403, 26.0], [149.045807, 36.0], [159.029999, 88.0], [161.038605, 25.0], [161.045593, 628.0], [173.5, 68.0], [179.056198, 779.0], [181.071899, 65.0], [189.077103, 41.0], [197.370102, 25.0], [202.078796, 999.0], [202.090393, 11.0], [202.095901, 237.0], [202.100601, 142.0], [202.1138, 42.0], [213.026001, 38.0], [249.098007, 152.0], [257.015503, 111.0], [261.099304, 56.0], [279.10849, 553.0], [325.113892, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00572 PE 34:3 (delta mass: 805.5646 Da; putative annotation: N/A; putative formula: C53H75NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1518.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-03:scan:3432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329550", "EXTRACTSCAN": "8011", "SCANS": "8011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0090000500-593a659f230f7b9a23b7"}, "peaks": [[105.6091, 12.0], [108.284203, 13.0], [121.540802, 12.0], [140.012207, 47.0], [162.569397, 13.0], [163.512894, 14.0], [196.038101, 36.0], [215.377808, 19.0], [215.397293, 18.0], [228.895401, 13.0], [249.786499, 15.0], [253.217499, 394.0], [255.2332, 112.0], [277.218109, 100.0], [279.233398, 999.0], [280.237213, 41.0], [281.249603, 59.0], [300.96051, 15.0], [301.218689, 44.0], [401.07489, 13.0], [450.260895, 25.0], [712.49353, 878.0], [713.48877, 85.0], [736.490295, 63.0], [737.490112, 13.0], [762.510925, 96.0], [1175.642822, 15.0], [1518.056152, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Arachidonoyl-1-palmitoyl-sn-glycero-3-phosphoethanolamine (delta mass: 833.5943 Da; putative annotation: N/A; putative formula: C52H71N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1572.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S06:scan:3512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329551", "EXTRACTSCAN": "8012", "SCANS": "8012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0045000900-4ada06f0b995a45b597f"}, "peaks": [[140.0121, 39.0], [196.038406, 32.0], [205.195908, 14.0], [255.233307, 435.0], [256.236603, 19.0], [259.243103, 63.0], [300.963898, 22.0], [303.233704, 591.0], [304.237213, 31.0], [452.27951, 45.0], [738.509399, 999.0], [739.512024, 99.0], [1572.101196, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyhydrocinnamic acid (delta mass: 182.0595 Da; putative annotation: N/A; putative formula: C10H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14716_100726_neg:scan:1731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329552", "EXTRACTSCAN": "8013", "SCANS": "8013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-f944ab0fbcdf03a8ac47"}, "peaks": [[59.0103, 12.0], [59.0131, 158.0], [109.029404, 53.0], [109.065598, 40.0], [119.050201, 49.0], [121.029297, 46.0], [122.0373, 19.0], [135.045197, 109.0], [137.060806, 316.0], [181.050598, 999.0], [189.055298, 12.0], [255.150406, 101.0], [317.103699, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 625.367 Da; putative annotation: N/A; putative formula: C35H55N5O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "804.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:2984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329553", "EXTRACTSCAN": "8014", "SCANS": "8014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9700000000-71c0b0af4cd031dffa6c"}, "peaks": [[59.012501, 545.0], [61.9869, 60.0], [65.401604, 41.0], [71.012497, 625.0], [73.028, 118.0], [75.789597, 40.0], [83.012497, 50.0], [85.027901, 152.0], [87.007202, 129.0], [89.023003, 999.0], [90.357697, 42.0], [91.801498, 54.0], [99.0075, 67.0], [101.023102, 734.0], [113.023003, 421.0], [118.923798, 40.0], [119.0336, 476.0], [121.604599, 50.0], [125.0233, 138.0], [141.588303, 41.0], [143.0336, 110.0], [150.547607, 45.0], [150.699493, 55.0], [161.044403, 129.0], [179.054993, 214.0], [221.066299, 183.0], [256.542603, 47.0], [300.485413, 63.0], [473.910889, 51.0], [736.649109, 109.0], [736.777283, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 842.2883 Da; putative annotation: N/A; putative formula: C41H46N8O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329554", "EXTRACTSCAN": "8015", "SCANS": "8015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbi-5911000000-872924b77bad8ad0e143"}, "peaks": [[71.012398, 618.0], [72.991699, 38.0], [73.028099, 109.0], [81.033096, 17.0], [83.012497, 54.0], [85.028099, 206.0], [87.007401, 127.0], [89.023003, 999.0], [91.796997, 15.0], [95.012497, 68.0], [97.028, 73.0], [99.007401, 66.0], [101.023003, 864.0], [111.007401, 26.0], [113.023003, 707.0], [115.038803, 18.0], [119.0336, 484.0], [125.023102, 259.0], [129.018005, 15.0], [131.033707, 123.0], [139.0392, 22.0], [141.018494, 23.0], [143.033707, 185.0], [149.044403, 37.0], [161.044403, 287.0], [167.034195, 30.0], [179.055099, 481.0], [185.044907, 23.0], [193.071198, 67.0], [203.054794, 38.0], [221.065994, 565.0], [245.0672, 29.0], [249.059998, 16.0], [263.077606, 55.0], [281.087311, 15.0], [323.097595, 32.0], [337.114288, 21.0], [355.12381, 98.0], [365.110291, 21.0], [383.119293, 313.0], [384.123993, 16.0], [407.1203, 17.0], [425.131287, 20.0], [499.167786, 27.0], [517.178894, 81.0], [545.172974, 66.0], [661.220886, 21.0], [679.228516, 46.0], [841.280518, 15.0], [1003.327576, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 228.0751 Da; putative annotation: N/A; putative formula: C11H19O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:STD_MIX1_60stepped_1E5_Top5_1:scan:1689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329555", "EXTRACTSCAN": "8016", "SCANS": "8016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-1938f15e0d5d1df08c4b"}, "peaks": [[107.037201, 40.0], [107.037697, 52.0], [107.0383, 40.0], [108.044098, 66.0], [108.044601, 154.0], [108.045197, 248.0], [108.0457, 275.0], [108.046204, 189.0], [108.046799, 99.0], [121.052101, 46.0], [121.052803, 80.0], [121.053398, 106.0], [121.054001, 83.0], [121.054703, 48.0], [122.059402, 105.0], [122.059998, 282.0], [122.0606, 474.0], [122.061302, 579.0], [122.061897, 427.0], [122.062599, 240.0], [122.063202, 74.0], [138.054306, 49.0], [138.054993, 96.0], [138.055801, 144.0], [138.056595, 137.0], [138.057297, 86.0], [138.058105, 39.0], [150.052902, 36.0], [150.053802, 131.0], [150.054596, 294.0], [150.055496, 470.0], [150.056396, 508.0], [150.057297, 344.0], [150.058105, 179.0], [150.059006, 52.0], [153.043106, 33.0], [166.048798, 33.0], [166.049805, 63.0], [166.050797, 92.0], [166.051804, 84.0], [166.052795, 52.0], [168.0625, 39.0], [168.063599, 141.0], [168.064606, 433.0], [168.065598, 754.0], [168.066696, 999.0], [168.067703, 797.0], [168.068695, 471.0], [168.069794, 167.0], [168.070801, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329556", "EXTRACTSCAN": "8017", "SCANS": "8017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7950000000-aef7b47114aaf90f3b4f"}, "peaks": [[69.034203, 447.0], [71.049896, 801.0], [71.060997, 11.0], [84.990501, 122.0], [107.050201, 28.0], [121.029404, 416.0], [134.037201, 167.0], [135.045197, 11.0], [141.053299, 107.0], [147.008698, 104.0], [149.097, 292.0], [165.018997, 23.0], [175.076401, 13.0], [177.091995, 396.0], [221.081802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 577.5341 Da; putative annotation: N/A; putative formula: C39H67N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "756.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329557", "EXTRACTSCAN": "8018", "SCANS": "8018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3440020900-3ba278138525d3e7194b"}, "peaks": [[59.012501, 144.0], [71.012604, 109.0], [89.017998, 12.0], [89.023201, 250.0], [101.023201, 167.0], [113.023499, 81.0], [119.033997, 123.0], [131.033905, 28.0], [143.034195, 52.0], [149.045105, 14.0], [161.045105, 48.0], [179.055405, 109.0], [253.093399, 14.0], [255.232697, 155.0], [256.236511, 85.0], [281.246887, 198.0], [282.250305, 130.0], [313.274109, 25.0], [576.535278, 240.0], [594.547607, 37.0], [704.560181, 118.0], [706.571289, 46.0], [756.595825, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 663.6466 Da; putative annotation: N/A; putative formula: C42H85N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "842.703000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329558", "EXTRACTSCAN": "8019", "SCANS": "8019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7900002180-7057fb190cb4a016c774"}, "peaks": [[59.012501, 228.0], [71.012497, 134.0], [87.007599, 16.0], [89.023102, 447.0], [101.023201, 246.0], [113.023399, 118.0], [119.033897, 230.0], [131.034195, 31.0], [143.034195, 74.0], [149.044693, 16.0], [161.044693, 65.0], [179.055405, 239.0], [281.247192, 111.0], [337.30899, 15.0], [353.341614, 16.0], [397.367798, 16.0], [417.243103, 15.0], [473.305908, 47.0], [491.314392, 16.0], [662.644409, 269.0], [680.658325, 38.0], [755.557922, 151.0], [784.628906, 34.0], [796.653687, 12.0], [842.710388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 62.9957 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:10423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329559", "EXTRACTSCAN": "8020", "SCANS": "8020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-8898000000-69a6ec8601b7894f657d"}, "peaks": [[56.697399, 33.0], [58.496101, 38.0], [59.570999, 37.0], [60.831402, 37.0], [61.986099, 39.0], [61.987701, 889.0], [75.242798, 37.0], [83.049797, 124.0], [88.556801, 39.0], [91.914101, 42.0], [97.585999, 36.0], [102.0261, 37.0], [109.029404, 115.0], [114.008499, 42.0], [117.3974, 38.0], [121.029404, 164.0], [122.7519, 43.0], [125.024498, 55.0], [151.003494, 44.0], [165.128296, 145.0], [169.014297, 93.0], [183.138702, 402.0], [184.1427, 109.0], [188.076202, 41.0], [205.086899, 774.0], [205.096207, 64.0], [206.090195, 91.0], [227.128693, 338.0], [228.132202, 78.0], [250.417099, 42.0], [300.998413, 50.0], [322.980499, 66.0], [327.123413, 999.0], [328.126892, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-oleoyl-D-erythro-sphingosine (delta mass: 60.0757 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "622.596000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:24M.N5:scan:16383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329560", "EXTRACTSCAN": "8021", "SCANS": "8021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-2085090000-a08b918d7086b55b31f9"}, "peaks": [[59.013302, 407.0], [59.018799, 26.0], [237.220398, 264.0], [237.223495, 206.0], [237.229797, 59.0], [263.237793, 347.0], [263.251007, 36.0], [263.254303, 28.0], [266.246002, 33.0], [266.249298, 35.0], [268.260986, 36.0], [268.264313, 49.0], [268.269287, 32.0], [280.262604, 216.0], [280.272888, 54.0], [281.245697, 158.0], [281.250793, 132.0], [306.277496, 821.0], [306.291809, 67.0], [306.29541, 30.0], [322.273499, 136.0], [322.288208, 25.0], [514.49823, 102.0], [530.490173, 120.0], [530.499573, 84.0], [530.511414, 30.0], [532.508484, 215.0], [532.531982, 24.0], [562.504211, 24.0], [562.518677, 999.0], [562.545288, 27.0], [563.518616, 79.0], [563.523376, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 305.1998 Da; putative annotation: N/A; putative formula: C19H23N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_6NEG:scan:5470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329561", "EXTRACTSCAN": "8022", "SCANS": "8022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yr-5901400000-e0676555d0831635a375"}, "peaks": [[61.988201, 51.0], [64.388397, 25.0], [67.057999, 24.0], [71.013496, 82.0], [71.479103, 28.0], [75.008499, 96.0], [84.2043, 29.0], [85.029503, 521.0], [85.701698, 27.0], [87.008598, 66.0], [92.9702, 24.0], [95.013802, 212.0], [96.009697, 27.0], [96.9599, 45.0], [97.794899, 31.0], [99.008797, 166.0], [103.0037, 56.0], [109.439003, 28.0], [113.024399, 999.0], [115.003502, 36.0], [117.019096, 43.0], [117.528198, 25.0], [124.1595, 28.0], [128.424194, 25.0], [129.019104, 62.0], [136.076294, 26.0], [153.544098, 24.0], [160.594299, 27.0], [168.131805, 28.0], [168.139496, 520.0], [175.024994, 224.0], [180.545303, 26.0], [182.759293, 28.0], [192.235199, 25.0], [217.667999, 24.0], [229.098007, 33.0], [257.129913, 52.0], [304.191986, 92.0], [364.166504, 90.0], [367.160187, 29.0], [368.162903, 95.0], [374.187592, 80.0], [418.177795, 58.0], [421.164001, 45.0], [430.02359, 27.0], [436.188202, 221.0], [480.178589, 155.0], [480.2258, 580.0], [480.2677, 37.0], [480.290192, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 359.2672 Da; putative annotation: N/A; putative formula: C19H37NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "538.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098479_n:scan:1485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329562", "EXTRACTSCAN": "8023", "SCANS": "8023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r7u-9622200000-899201f3b509765b4d15"}, "peaks": [[53.1008, 206.0], [53.431599, 232.0], [59.012402, 999.0], [63.695202, 207.0], [65.847, 246.0], [67.9916, 275.0], [71.012299, 932.0], [74.069504, 253.0], [85.028, 375.0], [89.023003, 830.0], [91.899597, 246.0], [101.023102, 935.0], [113.023201, 379.0], [119.033501, 353.0], [125.095802, 386.0], [129.090698, 301.0], [143.107193, 290.0], [151.677002, 232.0], [161.044098, 560.0], [192.024399, 281.0], [201.111099, 352.0], [209.737305, 256.0], [226.875305, 267.0], [272.015686, 261.0], [298.240509, 383.0], [317.42511, 316.0], [322.32309, 279.0], [330.265503, 846.0], [413.286285, 306.0], [480.062805, 325.0], [492.319305, 969.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 398.2085 Da; putative annotation: N/A; putative formula: C16H34N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329563", "EXTRACTSCAN": "8024", "SCANS": "8024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9301000000-76a85c71344391169df1"}, "peaks": [[53.233299, 43.0], [55.382401, 42.0], [57.034599, 999.0], [59.013901, 909.0], [59.464001, 44.0], [71.013802, 529.0], [73.029503, 241.0], [76.802299, 51.0], [83.013802, 109.0], [85.029404, 203.0], [87.547997, 70.0], [88.740898, 51.0], [89.024498, 195.0], [101.0243, 321.0], [113.024597, 196.0], [127.991898, 54.0], [149.045593, 55.0], [161.0457, 277.0], [163.076401, 546.0], [194.598999, 51.0], [207.139099, 139.0], [212.327606, 71.0], [233.117905, 81.0], [250.011902, 72.0], [310.977295, 70.0], [350.315887, 62.0], [399.239899, 336.0], [526.987122, 61.0], [531.281677, 159.0], [548.520813, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D9_498:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329564", "EXTRACTSCAN": "8025", "SCANS": "8025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3905000000-2fb5177d10feb7956eb1"}, "peaks": [[51.730598, 34.0], [52.8153, 34.0], [57.033699, 123.0], [65.002403, 90.0], [69.1894, 36.0], [69.581497, 45.0], [72.220497, 45.0], [72.2854, 40.0], [81.034103, 64.0], [83.013397, 199.0], [95.145203, 40.0], [105.706398, 41.0], [107.013901, 98.0], [109.211197, 41.0], [125.0243, 463.0], [138.128693, 45.0], [151.003494, 505.0], [169.014099, 359.0], [175.003906, 78.0], [193.013504, 85.0], [331.066986, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 324.6073 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.822000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_33_P-SW-Pt-Inc_3__263:scan:644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329565", "EXTRACTSCAN": "8026", "SCANS": "8026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2901001021-5ff7fa4881ba3b96123c"}, "peaks": [[71.013496, 176.0], [85.029503, 167.0], [87.008698, 18.0], [89.024399, 146.0], [95.013901, 137.0], [99.008598, 15.0], [101.0243, 42.0], [112.016403, 10.0], [113.024696, 999.0], [114.028, 37.0], [119.035202, 56.0], [125.0242, 17.0], [131.0354, 18.0], [143.0354, 60.0], [161.045807, 491.0], [162.049103, 20.0], [179.056305, 219.0], [180.060196, 12.0], [271.732391, 12.0], [323.100586, 12.0], [341.068695, 17.0], [341.109314, 290.0], [342.111511, 18.0], [503.162994, 166.0], [504.167206, 20.0], [572.190918, 10.0], [665.216675, 295.0], [666.216125, 49.0], [730.257812, 10.0], [827.268616, 454.0], [828.269287, 97.0], [942.880798, 11.0], [989.321716, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 42.0024 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_4:scan:1743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329566", "EXTRACTSCAN": "8027", "SCANS": "8027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-98f5187a9bc92bf8f3bd"}, "peaks": [[58.026001, 43.0], [60.085602, 17.0], [70.025597, 25.0], [73.295898, 15.0], [76.355499, 15.0], [77.450203, 17.0], [91.0504, 29.0], [92.990402, 25.0], [99.7687, 19.0], [101.919601, 32.0], [107.044701, 28.0], [122.084801, 19.0], [130.481995, 19.0], [135.038803, 999.0], [147.038406, 24.0], [149.061295, 22.0], [163.106003, 18.0], [164.064697, 236.0], [206.074005, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Furanacetic acid, 3-(3,4'-dihydroxy-2,5-dimethoxy[1,1'-biphenyl]-4-yl)-2,5-dihydro-5-oxo- (delta mass: 2.0201 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_45:scan:21062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329567", "EXTRACTSCAN": "8028", "SCANS": "8028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0209000000-a62670f42df528db9f26"}, "peaks": [[113.026299, 99.0], [123.615601, 90.0], [161.0448, 702.0], [161.050797, 693.0], [179.057693, 333.0], [229.067001, 441.0], [341.108185, 414.0], [341.111115, 360.0], [341.111115, 693.0], [341.111115, 927.0], [341.114105, 639.0], [341.114105, 999.0], [341.199188, 90.0], [342.11261, 729.0], [373.131805, 90.0], [385.09259, 864.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 224.0577 Da; putative annotation: N/A; putative formula: C7H9N6OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:1465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329568", "EXTRACTSCAN": "8029", "SCANS": "8029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2c-0690000000-ba03be8fe55a1819c6d9"}, "peaks": [[61.987801, 28.0], [87.011902, 49.0], [123.0298, 49.0], [130.0867, 478.0], [161.047104, 133.0], [166.123505, 23.0], [174.093201, 92.0], [192.101303, 605.0], [200.128998, 999.0], [210.113098, 799.0], [254.104401, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 234.8968 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.922000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:5853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329569", "EXTRACTSCAN": "8030", "SCANS": "8030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4923100000-e0ea1213484a2de235ca"}, "peaks": [[57.033199, 16.0], [59.012402, 138.0], [61.9869, 181.0], [71.012398, 39.0], [72.991798, 16.0], [74.023201, 18.0], [75.007301, 75.0], [78.957703, 18.0], [85.027901, 283.0], [85.041298, 13.0], [85.755898, 13.0], [86.030998, 54.0], [87.0075, 18.0], [89.023003, 24.0], [95.012299, 112.0], [96.015404, 17.0], [99.007004, 96.0], [99.924301, 22.0], [100.010902, 15.0], [103.002197, 73.0], [110.939201, 70.0], [112.936401, 169.0], [113.022697, 999.0], [113.939598, 13.0], [114.0261, 225.0], [114.933197, 56.0], [115.0019, 16.0], [117.017502, 44.0], [119.945503, 40.0], [129.018005, 37.0], [134.045807, 16.0], [152.994507, 30.0], [157.012405, 19.0], [175.023102, 338.0], [176.026306, 99.0], [222.439804, 18.0], [257.946411, 21.0], [276.06781, 21.0], [286.970703, 99.0], [288.968201, 235.0], [289.971313, 123.0], [290.964386, 65.0], [291.967987, 63.0], [324.945404, 395.0], [326.943604, 76.0], [327.945709, 289.0], [328.940186, 58.0], [409.86261, 68.0], [409.923401, 271.0], [410.137512, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 179.053 Da; putative annotation: N/A; putative formula: C6H14NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:4808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329570", "EXTRACTSCAN": "8031", "SCANS": "8031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-7950000000-b029d28257a94f95b78d"}, "peaks": [[57.033001, 32.0], [59.012402, 179.0], [59.015701, 10.0], [71.012299, 50.0], [72.991501, 19.0], [73.027802, 12.0], [75.007202, 127.0], [78.957497, 39.0], [85.027901, 303.0], [87.007202, 52.0], [89.022903, 29.0], [93.032898, 208.0], [95.0121, 120.0], [96.968002, 14.0], [99.007004, 147.0], [103.001999, 67.0], [113.022697, 999.0], [115.0019, 29.0], [117.017601, 87.0], [129.0177, 49.0], [156.064804, 146.0], [157.012207, 35.0], [175.022903, 234.0], [203.0, 18.0], [209.958405, 20.0], [220.874405, 11.0], [224.982498, 60.0], [251.054703, 20.0], [252.977203, 21.0], [268.973297, 100.0], [269.064789, 807.0], [270.068512, 20.0], [372.069, 15.0], [448.1203, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 387.169 Da; putative annotation: N/A; putative formula: C22H29NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1172.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329571", "EXTRACTSCAN": "8032", "SCANS": "8032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0400001900-a1dc5b83e88a291b5dc7"}, "peaks": [[133.0289, 47.0], [135.044601, 28.0], [161.023804, 416.0], [173.541702, 62.0], [179.034607, 15.0], [325.131409, 13.0], [340.154785, 17.0], [459.147797, 11.0], [461.166687, 15.0], [477.159088, 18.0], [623.217529, 209.0], [785.248474, 999.0], [786.252014, 97.0], [1126.410522, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 432.1278 Da; putative annotation: N/A; putative formula: C19H28O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329572", "EXTRACTSCAN": "8033", "SCANS": "8033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0019000000-7a584fa17ac7aac772d4"}, "peaks": [[164.046707, 13.0], [173.533005, 96.0], [173.552307, 56.0], [190.026505, 34.0], [205.049698, 244.0], [206.053604, 13.0], [223.059799, 58.0], [247.060898, 14.0], [265.070312, 12.0], [310.107208, 83.0], [325.130493, 374.0], [326.134613, 39.0], [340.153809, 999.0], [341.156586, 45.0], [385.112396, 214.0], [386.110992, 16.0], [386.159912, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 1.7115 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.904000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:Neg_6-mix_start-2:scan:1945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329573", "EXTRACTSCAN": "8034", "SCANS": "8034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0509000000-040baa3371a12a142494"}, "peaks": [[79.953003, 13.0], [102.947998, 45.0], [119.0494, 12.0], [146.937897, 33.0], [170.003799, 12.0], [183.011597, 501.0], [184.018005, 81.0], [185.007507, 24.0], [190.928406, 18.0], [197.027405, 26.0], [216.009598, 11.0], [325.184509, 999.0], [326.187805, 260.0], [327.1828, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceglutamide - 40.0 eV (delta mass: 44.0264 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:3752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329574", "EXTRACTSCAN": "8035", "SCANS": "8035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-3910000000-3507a370d94ff8140015"}, "peaks": [[58.028, 96.0], [58.0284, 321.0], [58.028801, 581.0], [58.029301, 801.0], [58.029701, 668.0], [58.030102, 399.0], [58.030499, 149.0], [84.045197, 83.0], [101.071999, 77.0], [110.0243, 80.0], [110.025398, 85.0], [125.069298, 197.0], [125.070602, 342.0], [125.071999, 439.0], [125.073303, 333.0], [125.0746, 190.0], [127.047798, 137.0], [127.049103, 303.0], [127.050499, 485.0], [127.051804, 496.0], [127.0532, 321.0], [127.054604, 155.0], [128.032898, 77.0], [128.034195, 168.0], [128.035599, 244.0], [128.037003, 199.0], [128.0383, 115.0], [143.082703, 86.0], [145.057098, 138.0], [145.058701, 448.0], [145.060394, 776.0], [145.061996, 999.0], [145.063705, 766.0], [145.065399, 445.0], [145.067001, 145.0], [169.061005, 99.0], [169.063095, 101.0], [187.068893, 134.0], [187.071304, 227.0], [187.0737, 249.0], [187.076096, 166.0], [231.063705, 83.0], [231.067001, 115.0], [231.070297, 116.0], [231.0737, 88.0], [231.093704, 144.0], [231.097, 244.0], [231.100296, 281.0], [231.103699, 199.0], [231.106995, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-N-(4-Acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (delta mass: 568.2117 Da; putative annotation: N/A; putative formula: C28H28N10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_RA9_01_2971:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329575", "EXTRACTSCAN": "8036", "SCANS": "8036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0429000000-13905cf8db1fc7fac046"}, "peaks": [[94.171997, 17.0], [102.659103, 26.0], [106.125504, 21.0], [134.035904, 145.0], [135.036194, 34.0], [149.059998, 391.0], [150.033707, 66.0], [160.053604, 79.0], [161.064407, 118.0], [162.071594, 25.0], [164.048996, 51.0], [175.028, 43.0], [175.072006, 26.0], [176.044296, 31.0], [178.057907, 45.0], [204.066696, 30.0], [205.037399, 12.0], [265.675201, 10.0], [289.120209, 199.0], [290.126801, 298.0], [291.130096, 53.0], [300.558899, 13.0], [303.368805, 25.0], [304.582092, 30.0], [305.149811, 999.0], [305.595886, 22.0], [306.158112, 75.0], [306.403198, 16.0], [307.154297, 36.0], [329.141998, 846.0], [359.150909, 240.0], [360.163391, 75.0], [401.159088, 21.0], [521.218628, 90.0], [521.270813, 66.0], [546.233215, 15.0], [664.121094, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 126.0319 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_R:scan:203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329576", "EXTRACTSCAN": "8037", "SCANS": "8037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g1-9700000000-0a0ab55a873f5df20aae"}, "peaks": [[55.018101, 12.0], [57.033901, 66.0], [59.013199, 422.0], [68.997597, 12.0], [69.033997, 18.0], [71.013298, 277.0], [72.992599, 43.0], [73.0289, 38.0], [75.008202, 179.0], [83.013496, 20.0], [85.029099, 726.0], [86.032204, 14.0], [87.0084, 133.0], [89.024002, 82.0], [95.013603, 244.0], [96.959801, 187.0], [97.029198, 132.0], [98.955704, 11.0], [99.008499, 294.0], [101.024002, 18.0], [103.003502, 97.0], [111.008698, 21.0], [113.024399, 999.0], [114.027496, 30.0], [115.0037, 60.0], [117.019302, 133.0], [123.008797, 13.0], [125.024399, 734.0], [126.027802, 20.0], [129.019302, 95.0], [137.024307, 13.0], [138.032806, 24.0], [145.014404, 11.0], [157.014603, 19.0], [175.024902, 89.0], [240.135696, 12.0], [254.856705, 67.0], [301.05661, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 144.2771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329577", "EXTRACTSCAN": "8038", "SCANS": "8038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-3903200000-3f25a7bae2f2de581ea1"}, "peaks": [[59.012699, 186.0], [71.012703, 185.0], [73.028397, 29.0], [83.012604, 54.0], [85.028397, 23.0], [87.007599, 395.0], [89.0233, 240.0], [95.012802, 17.0], [97.028603, 11.0], [99.007797, 11.0], [101.0233, 217.0], [113.023201, 329.0], [115.038902, 16.0], [115.075302, 999.0], [119.033897, 101.0], [125.023399, 29.0], [129.018204, 26.0], [129.091003, 500.0], [131.033798, 30.0], [139.075302, 93.0], [141.018204, 38.0], [143.033905, 112.0], [157.085999, 181.0], [159.028595, 11.0], [161.044495, 209.0], [169.086502, 12.0], [179.055298, 145.0], [187.096802, 34.0], [205.107193, 52.0], [217.107498, 59.0], [259.117798, 12.0], [277.129089, 27.0], [303.509796, 30.0], [323.097687, 398.0], [341.073395, 11.0], [341.108093, 788.0], [439.181213, 872.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 584.2688 Da; putative annotation: N/A; putative formula: C39H32N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329578", "EXTRACTSCAN": "8039", "SCANS": "8039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-2908600000-e9d485cfa5bd6f843eb0"}, "peaks": [[71.012802, 86.0], [83.012802, 33.0], [85.028397, 17.0], [87.007698, 160.0], [89.0233, 154.0], [101.0233, 99.0], [113.023201, 167.0], [115.075302, 439.0], [119.033997, 72.0], [129.018494, 11.0], [129.091003, 171.0], [131.034103, 20.0], [139.075195, 38.0], [141.018204, 19.0], [143.033905, 71.0], [157.0858, 55.0], [161.044495, 101.0], [179.055206, 144.0], [205.106995, 15.0], [217.107605, 26.0], [277.129089, 19.0], [303.503601, 24.0], [323.097595, 254.0], [341.108002, 999.0], [439.181213, 964.0], [485.188507, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 234.0643 Da; putative annotation: N/A; putative formula: C11H10N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329579", "EXTRACTSCAN": "8040", "SCANS": "8040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9700000000-81e628ca9951007819b0"}, "peaks": [[57.0336, 75.0], [59.012798, 48.0], [85.028503, 999.0], [87.007896, 10.0], [101.023598, 14.0], [103.0028, 17.0], [111.008102, 11.0], [115.002602, 16.0], [129.018402, 121.0], [147.029007, 208.0], [173.008301, 17.0], [191.019104, 560.0], [251.067307, 12.0], [443.095215, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 286.1776 Da; putative annotation: N/A; putative formula: C15H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:5591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329580", "EXTRACTSCAN": "8041", "SCANS": "8041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-6935200000-c964e4a18b4a2f19748f"}, "peaks": [[59.012901, 145.0], [61.904202, 32.0], [63.273899, 40.0], [65.087502, 38.0], [71.012802, 443.0], [73.028503, 153.0], [83.012802, 47.0], [85.028503, 128.0], [86.541702, 36.0], [89.023399, 81.0], [101.0233, 430.0], [113.023399, 311.0], [143.033798, 41.0], [159.029205, 81.0], [161.044601, 614.0], [178.156494, 35.0], [193.556107, 41.0], [197.373993, 38.0], [201.745499, 38.0], [220.9505, 61.0], [244.078705, 35.0], [250.912796, 38.0], [284.032288, 254.0], [285.040314, 165.0], [315.180786, 999.0], [377.301605, 37.0], [447.09201, 118.0], [447.223114, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 165.0425 Da; putative annotation: N/A; putative formula: C8H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:2472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329581", "EXTRACTSCAN": "8042", "SCANS": "8042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-ac3ee14f499ebe245cb6"}, "peaks": [[57.034199, 18.0], [59.010899, 10.0], [59.013599, 129.0], [71.013702, 54.0], [72.992897, 14.0], [73.029198, 10.0], [75.008698, 96.0], [85.0242, 11.0], [85.029404, 299.0], [87.008698, 46.0], [89.024399, 27.0], [95.013802, 112.0], [99.008698, 139.0], [103.0037, 85.0], [113.024399, 999.0], [115.003601, 30.0], [117.019402, 94.0], [129.019302, 69.0], [135.032593, 11.0], [136.040497, 31.0], [157.014206, 24.0], [164.035294, 497.0], [175.024597, 199.0], [188.002304, 16.0], [250.071899, 13.0], [322.057495, 15.0], [340.067291, 199.0], [340.105591, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 182.0944 Da; putative annotation: N/A; putative formula: C10H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329582", "EXTRACTSCAN": "8043", "SCANS": "8043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06s9-4901000000-213363bfbe4acb9f12cb"}, "peaks": [[51.788101, 69.0], [57.0345, 77.0], [59.0135, 200.0], [59.921001, 85.0], [60.303799, 72.0], [67.734398, 84.0], [71.013603, 101.0], [74.470596, 69.0], [79.592003, 76.0], [83.176102, 76.0], [83.801399, 74.0], [85.029198, 441.0], [95.013603, 136.0], [101.0243, 380.0], [113.024498, 999.0], [118.32, 96.0], [135.0811, 184.0], [137.097198, 482.0], [137.477798, 88.0], [175.024796, 196.0], [181.086807, 803.0], [209.154999, 130.0], [249.565903, 96.0], [255.162399, 120.0], [357.19101, 272.0], [357.229797, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 662.4401 Da; putative annotation: N/A; putative formula: C39H66O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:3101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329583", "EXTRACTSCAN": "8044", "SCANS": "8044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-bac90a00d82aba5ae435"}, "peaks": [[87.007202, 86.0], [93.033096, 470.0], [93.6259, 10.0], [135.0439, 588.0], [137.023193, 999.0], [163.039001, 62.0], [179.034103, 529.0], [207.029205, 249.0], [237.662994, 14.0], [797.345093, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 586.3883 Da; putative annotation: N/A; putative formula: C36H50N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.497000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:1998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329584", "EXTRACTSCAN": "8045", "SCANS": "8045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-3911001000-e70c3dfe816992040a18"}, "peaks": [[59.012501, 446.0], [66.993698, 109.0], [71.012497, 506.0], [72.951797, 118.0], [87.9058, 119.0], [89.022903, 446.0], [90.853897, 143.0], [101.023102, 578.0], [113.023003, 999.0], [119.033798, 392.0], [131.033997, 267.0], [143.033798, 353.0], [144.152206, 138.0], [161.044601, 538.0], [179.054993, 857.0], [194.841095, 130.0], [221.066193, 406.0], [263.077087, 265.0], [315.955811, 172.0], [324.036499, 135.0], [330.714813, 163.0], [346.662415, 127.0], [392.625305, 142.0], [603.388306, 559.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 748.6222 Da; putative annotation: N/A; putative formula: C46H84O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.678000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:3993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329585", "EXTRACTSCAN": "8046", "SCANS": "8046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0i-9800000000-6631b4dea9d7c0954870"}, "peaks": [[57.033199, 15.0], [58.004601, 16.0], [59.012501, 876.0], [59.062, 10.0], [69.004402, 11.0], [71.012398, 535.0], [72.991699, 30.0], [73.028, 14.0], [78.204498, 11.0], [79.156197, 11.0], [83.012497, 34.0], [85.028198, 39.0], [87.0075, 34.0], [89.023102, 999.0], [91.863602, 27.0], [91.868797, 15.0], [101.023102, 918.0], [112.9842, 27.0], [113.023201, 245.0], [119.033798, 841.0], [131.033798, 69.0], [131.113998, 11.0], [143.033905, 70.0], [149.044907, 30.0], [157.871002, 13.0], [161.044601, 46.0], [179.055206, 211.0], [408.073914, 14.0], [643.625793, 16.0], [718.713684, 15.0], [881.677917, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 354.2053 Da; putative annotation: N/A; putative formula: C20H34OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329586", "EXTRACTSCAN": "8047", "SCANS": "8047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wbi-9504020000-1619d6ee392e6e900389"}, "peaks": [[57.0331, 137.0], [58.805, 43.0], [59.012501, 535.0], [63.912102, 32.0], [71.012299, 407.0], [72.991699, 64.0], [73.028099, 33.0], [74.470802, 31.0], [75.007301, 324.0], [83.457199, 32.0], [85.028, 962.0], [85.033096, 57.0], [87.007401, 260.0], [89.022797, 183.0], [91.793098, 46.0], [92.522003, 38.0], [95.012398, 299.0], [99.007301, 427.0], [103.002197, 129.0], [112.907898, 33.0], [113.023003, 999.0], [115.002296, 123.0], [117.017998, 180.0], [121.028099, 69.0], [129.018097, 131.0], [135.0439, 174.0], [149.365707, 39.0], [155.106506, 71.0], [157.012497, 36.0], [157.086105, 88.0], [163.074799, 52.0], [165.054398, 112.0], [173.579498, 49.0], [175.023605, 163.0], [272.439789, 37.0], [277.181213, 61.0], [285.151306, 90.0], [303.160309, 718.0], [321.170197, 717.0], [331.676086, 37.0], [337.071289, 36.0], [353.196411, 564.0], [405.077789, 59.0], [409.506012, 43.0], [477.095612, 65.0], [488.6409, 44.0], [509.533691, 38.0], [516.909485, 38.0], [529.134827, 208.0], [529.229614, 840.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:102040\"\" (delta mass: 223.0486 Da; putative annotation: N/A; putative formula: C11H13NS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "832.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12c:scan:6500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329587", "EXTRACTSCAN": "8048", "SCANS": "8048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0319005000-91383904cbe119a7009c"}, "peaks": [[67.685303, 35.0], [92.048798, 30.0], [92.187401, 14.0], [92.192902, 16.0], [96.958397, 16.0], [134.059601, 18.0], [136.038895, 349.0], [151.002197, 52.0], [178.049606, 73.0], [178.997101, 39.0], [209.0289, 19.0], [222.039993, 22.0], [255.028305, 36.0], [271.025391, 72.0], [272.030701, 11.0], [291.126404, 13.0], [300.027313, 999.0], [300.984406, 11.0], [301.035187, 463.0], [343.047302, 12.0], [609.146423, 859.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 123.9472 Da; putative annotation: N/A; putative formula: C2H4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0017_MX746106_negBA_53-053:scan:659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329588", "EXTRACTSCAN": "8049", "SCANS": "8049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-098a9f952abc66f61934"}, "peaks": [[118.028099, 21.0], [119.050797, 20.0], [120.0429, 22.0], [132.044403, 16.0], [134.059906, 32.0], [144.044205, 33.0], [147.031998, 97.0], [160.039993, 82.0], [161.563004, 11.0], [162.056396, 999.0], [163.057907, 17.0], [188.035706, 47.0], [206.044907, 300.0], [286.002808, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 141.0792 Da; putative annotation: N/A; putative formula: C7H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200511_neg_2:scan:1243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329589", "EXTRACTSCAN": "8050", "SCANS": "8050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-747ffc65d009f91a2694"}, "peaks": [[80.049004, 94.0], [80.963501, 20.0], [82.028198, 11.0], [96.958504, 26.0], [104.049004, 16.0], [108.0439, 20.0], [122.059601, 184.0], [132.044098, 63.0], [138.055298, 11.0], [140.033905, 17.0], [148.039001, 396.0], [150.054703, 133.0], [164.034103, 11.0], [166.0495, 16.0], [176.034103, 85.0], [192.029297, 999.0], [194.044907, 213.0], [245.115494, 18.0], [261.124207, 13.0], [271.107391, 23.0], [289.109192, 25.0], [289.145691, 12.0], [315.094086, 11.0], [333.103394, 91.0], [333.138214, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:102040 (delta mass: 129.9577 Da; putative annotation: N/A; putative formula: C2H-1N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329590", "EXTRACTSCAN": "8051", "SCANS": "8051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-2961000000-5826c4aba8afd869b72f"}, "peaks": [[50.932598, 12.0], [56.209301, 13.0], [59.012402, 19.0], [62.579102, 14.0], [68.097702, 16.0], [69.461403, 13.0], [71.012497, 21.0], [78.3964, 15.0], [85.028, 134.0], [87.007301, 69.0], [92.179199, 33.0], [93.033302, 56.0], [111.043404, 33.0], [115.140404, 15.0], [118.965103, 45.0], [127.038803, 35.0], [142.964996, 108.0], [144.981506, 20.0], [160.975601, 49.0], [168.980896, 23.0], [170.960297, 190.0], [185.012497, 27.0], [186.992203, 22.0], [188.970901, 271.0], [191.042297, 20.0], [191.055298, 681.0], [191.072906, 20.0], [192.058395, 87.0], [195.050095, 23.0], [196.9758, 69.0], [198.956207, 19.0], [202.987106, 44.0], [210.992493, 20.0], [213.511398, 15.0], [237.061996, 17.0], [256.996094, 22.0], [275.008606, 999.0], [276.012909, 67.0], [293.019501, 18.0], [321.014099, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 282.0329 Da; putative annotation: N/A; putative formula: C20H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329591", "EXTRACTSCAN": "8052", "SCANS": "8052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054n-3900300000-6e3a2eb62ebf06950099"}, "peaks": [[53.856602, 19.0], [57.033401, 26.0], [58.1991, 19.0], [59.012402, 34.0], [61.9869, 187.0], [71.012398, 50.0], [72.591103, 23.0], [72.991699, 22.0], [75.007301, 364.0], [85.028099, 96.0], [87.007301, 99.0], [89.023003, 22.0], [99.0075, 42.0], [103.185204, 24.0], [105.018204, 30.0], [129.018204, 176.0], [131.846497, 24.0], [135.029007, 52.0], [151.603897, 25.0], [159.029297, 32.0], [161.262497, 25.0], [165.039398, 49.0], [191.039597, 24.0], [191.055298, 865.0], [191.073105, 24.0], [192.058899, 59.0], [195.034698, 20.0], [195.050201, 999.0], [196.053696, 43.0], [200.296906, 24.0], [212.168396, 22.0], [213.874603, 25.0], [224.6577, 21.0], [227.133301, 22.0], [308.266388, 25.0], [335.195892, 25.0], [409.096313, 762.0], [410.100311, 110.0], [472.305298, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 2.0664 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:20110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329592", "EXTRACTSCAN": "8053", "SCANS": "8053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7900000000-ffb66e15518575737910"}, "peaks": [[58.8694, 27.0], [59.012402, 337.0], [60.0158, 62.0], [61.987, 433.0], [68.994301, 116.0], [69.033203, 32.0], [70.554199, 26.0], [71.012398, 440.0], [72.0158, 126.0], [73.028099, 141.0], [76.622101, 34.0], [83.012497, 45.0], [83.023499, 66.0], [85.028297, 83.0], [87.007599, 29.0], [89.023102, 411.0], [89.157799, 29.0], [90.026497, 116.0], [92.180801, 31.0], [94.915802, 46.0], [96.958702, 407.0], [101.023102, 391.0], [102.026497, 120.0], [112.984596, 191.0], [113.987701, 121.0], [114.988899, 63.0], [115.038597, 35.0], [119.0336, 66.0], [123.0075, 48.0], [125.906197, 30.0], [131.034103, 40.0], [138.963501, 33.0], [139.076996, 37.0], [144.0271, 55.0], [153.921707, 182.0], [154.949493, 64.0], [155.9189, 54.0], [163.059799, 42.0], [181.071106, 499.0], [182.073898, 253.0], [183.003906, 262.0], [183.075195, 99.0], [183.138306, 999.0], [183.163193, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 157.0513 Da; putative annotation: N/A; putative formula: C4H8N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329593", "EXTRACTSCAN": "8054", "SCANS": "8054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9500000000-e4c994aa8fc8432cc05e"}, "peaks": [[50.5588, 15.0], [52.380402, 14.0], [55.017502, 25.0], [57.033298, 118.0], [59.012501, 448.0], [67.0177, 20.0], [67.349899, 16.0], [68.996696, 16.0], [69.033096, 19.0], [71.012398, 645.0], [71.016403, 33.0], [72.9916, 474.0], [73.028, 102.0], [74.938698, 14.0], [75.007401, 62.0], [75.194603, 14.0], [83.012398, 50.0], [84.020203, 23.0], [85.028, 981.0], [86.4589, 16.0], [87.007301, 78.0], [89.022903, 227.0], [95.012299, 220.0], [99.007301, 120.0], [101.022797, 110.0], [103.002403, 134.0], [111.007797, 17.0], [113.023003, 999.0], [115.002403, 114.0], [117.018097, 37.0], [118.162598, 17.0], [129.018097, 49.0], [130.064804, 160.0], [131.033798, 55.0], [133.012695, 124.0], [155.377701, 17.0], [174.055206, 177.0], [175.023697, 85.0], [193.0345, 204.0], [248.358994, 16.0], [288.454712, 20.0], [350.085999, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 499.8512 Da; putative annotation: N/A; putative formula: C5H8O19S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.876000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:5647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329594", "EXTRACTSCAN": "8055", "SCANS": "8055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4912001000-235969de4aa9e0d4141f"}, "peaks": [[57.033001, 28.0], [59.012402, 136.0], [71.012299, 44.0], [72.991501, 14.0], [73.027702, 10.0], [75.007202, 70.0], [85.027901, 316.0], [87.007202, 26.0], [89.022499, 16.0], [95.012199, 126.0], [99.007004, 102.0], [103.001999, 67.0], [110.9394, 63.0], [112.936302, 175.0], [113.022697, 999.0], [114.025803, 29.0], [114.933296, 44.0], [115.0019, 22.0], [115.027397, 16.0], [117.0177, 45.0], [129.017807, 34.0], [157.012604, 29.0], [175.022995, 351.0], [176.026505, 11.0], [286.971497, 82.0], [288.968292, 244.0], [290.965302, 91.0], [322.94809, 31.0], [324.945099, 263.0], [326.9422, 274.0], [328.939301, 30.0], [384.900513, 12.0], [674.877075, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kipukasin I (delta mass: 460.1746 Da; putative annotation: N/A; putative formula: C25H24N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_RE2_01_8488:scan:258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329595", "EXTRACTSCAN": "8056", "SCANS": "8056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06si-0900100000-04fb687f5afd0f788993"}, "peaks": [[111.0205, 983.0], [122.037804, 158.0], [137.061295, 428.0], [138.064804, 16.0], [151.042099, 13.0], [152.035004, 29.0], [154.029694, 12.0], [181.050705, 999.0], [182.052994, 41.0], [225.054504, 44.0], [243.063599, 45.0], [295.082886, 12.0], [364.104004, 18.0], [407.111511, 532.0], [408.116913, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 412.2452 Da; putative annotation: N/A; putative formula: C26H38P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:4087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329596", "EXTRACTSCAN": "8057", "SCANS": "8057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9401010000-f00129950ab5926a6736"}, "peaks": [[52.556198, 53.0], [55.958302, 53.0], [57.0345, 76.0], [59.013901, 999.0], [59.1366, 59.0], [61.953701, 55.0], [71.013802, 684.0], [73.029404, 269.0], [76.158997, 57.0], [83.013802, 75.0], [83.262703, 67.0], [85.029602, 230.0], [88.043404, 69.0], [89.024399, 333.0], [91.457703, 85.0], [91.462502, 136.0], [95.0019, 69.0], [99.008904, 232.0], [101.024399, 495.0], [111.689102, 65.0], [113.024498, 220.0], [119.034897, 105.0], [125.4814, 70.0], [131.035294, 148.0], [149.046005, 252.0], [159.846497, 72.0], [161.045502, 197.0], [163.901794, 76.0], [184.050797, 78.0], [191.056396, 113.0], [200.842804, 74.0], [206.814407, 77.0], [261.069794, 86.0], [365.446808, 83.0], [383.243805, 436.0], [456.832001, 83.0], [515.28717, 752.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin A1 (delta mass: 55.9844 Da; putative annotation: N/A; putative formula: CN2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std2_8_9:scan:1795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329597", "EXTRACTSCAN": "8058", "SCANS": "8058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0049000000-8e806c477762fe9b28d1"}, "peaks": [[109.065804, 14.0], [113.097198, 27.0], [137.097305, 28.0], [191.144501, 52.0], [209.118698, 28.0], [219.175903, 32.0], [221.118896, 33.0], [223.134399, 33.0], [235.134399, 310.0], [237.140503, 15.0], [273.223114, 231.0], [275.229614, 13.0], [317.212891, 999.0], [319.218994, 93.0], [335.223602, 171.0], [337.230011, 17.0], [353.234192, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 150.1983 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:13509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329598", "EXTRACTSCAN": "8059", "SCANS": "8059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2597500000-337b90392e2d49c54097"}, "peaks": [[53.955898, 34.0], [59.0131, 37.0], [61.987598, 50.0], [71.013199, 35.0], [78.958504, 59.0], [83.049698, 249.0], [91.912697, 85.0], [91.915398, 35.0], [103.774002, 38.0], [109.029198, 75.0], [112.883698, 36.0], [114.300499, 37.0], [121.029297, 331.0], [137.024506, 55.0], [142.547806, 38.0], [144.137497, 36.0], [144.385498, 40.0], [144.558594, 37.0], [147.045105, 117.0], [155.035095, 44.0], [156.542694, 34.0], [169.014206, 133.0], [178.998093, 53.0], [179.071503, 74.0], [196.037994, 83.0], [200.455994, 41.0], [205.086899, 768.0], [206.0905, 98.0], [212.109802, 40.0], [216.999695, 41.0], [217.220993, 35.0], [234.390106, 38.0], [255.232498, 35.0], [279.232788, 549.0], [280.235901, 222.0], [281.239197, 42.0], [285.53949, 39.0], [301.035797, 165.0], [302.037903, 66.0], [327.12381, 999.0], [327.142487, 64.0], [328.126587, 244.0], [399.290497, 77.0], [415.322388, 153.0], [430.303802, 145.0], [433.332306, 56.0], [462.93161, 41.0], [473.777496, 42.0], [477.174896, 57.0], [477.321503, 679.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 570.2161 Da; putative annotation: N/A; putative formula: C23H38O16)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:2597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329599", "EXTRACTSCAN": "8060", "SCANS": "8060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-1903000000-4ba1559b406aaebf4acb"}, "peaks": [[57.033901, 10.0], [68.997704, 23.0], [69.033997, 17.0], [71.013397, 83.0], [73.028999, 22.0], [81.034401, 18.0], [83.013603, 24.0], [85.029198, 91.0], [87.008499, 34.0], [95.013702, 99.0], [99.008797, 49.0], [101.024498, 29.0], [108.021698, 434.0], [109.029503, 379.0], [111.008797, 75.0], [113.024498, 18.0], [123.008797, 82.0], [129.019501, 27.0], [137.0242, 11.0], [152.011505, 501.0], [153.019394, 999.0], [159.029907, 20.0], [313.056488, 929.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 268.0947 Da; putative annotation: N/A; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_8RM_BESC-133-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run886:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329600", "EXTRACTSCAN": "8061", "SCANS": "8061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1931400000-3b3ce49380a685dddd6c"}, "peaks": [[71.013802, 32.0], [73.029404, 64.0], [85.029503, 18.0], [89.024399, 106.0], [101.024399, 298.0], [103.0401, 123.0], [115.040199, 47.0], [119.035004, 69.0], [125.024498, 12.0], [127.0401, 15.0], [131.035095, 49.0], [137.024506, 11.0], [143.035004, 88.0], [145.050705, 53.0], [163.061203, 999.0], [163.069702, 16.0], [163.073593, 20.0], [164.047897, 23.0], [179.071503, 18.0], [202.078796, 92.0], [202.095901, 23.0], [202.100601, 12.0], [205.071793, 174.0], [208.037903, 12.0], [223.061295, 127.0], [235.082397, 25.0], [265.092987, 160.0], [295.103912, 11.0], [307.10379, 30.0], [325.114288, 195.0], [385.114197, 60.0], [385.213501, 16.0], [431.156006, 872.0], [431.187897, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 584.4109 Da; putative annotation: N/A; putative formula: C23H44N20O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.436000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:4872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329601", "EXTRACTSCAN": "8062", "SCANS": "8062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r29-5904000400-794fac99b5313401214c"}, "peaks": [[57.033001, 18.0], [59.012402, 123.0], [71.012497, 82.0], [72.991699, 37.0], [75.007401, 139.0], [84.379997, 21.0], [84.385201, 44.0], [85.027802, 231.0], [87.007698, 69.0], [89.0233, 11.0], [92.6567, 51.0], [92.663498, 42.0], [95.012802, 72.0], [97.028198, 15.0], [99.008003, 103.0], [103.002296, 84.0], [113.023201, 939.0], [115.001999, 23.0], [117.017799, 79.0], [125.014503, 11.0], [125.023804, 348.0], [129.017593, 55.0], [157.012894, 48.0], [163.038193, 15.0], [175.023697, 249.0], [217.450104, 11.0], [231.051498, 16.0], [237.075806, 14.0], [249.061203, 41.0], [283.048798, 13.0], [301.05899, 874.0], [314.042908, 18.0], [329.067596, 88.0], [454.004608, 12.0], [485.327209, 55.0], [486.332611, 21.0], [551.608093, 11.0], [759.442383, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 359.0848 Da; putative annotation: N/A; putative formula: C14H17NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:10217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329602", "EXTRACTSCAN": "8063", "SCANS": "8063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6539000000-090c62e0310dd26d13e5"}, "peaks": [[51.7943, 57.0], [53.130001, 61.0], [57.256302, 70.0], [61.987701, 322.0], [62.188301, 70.0], [63.0784, 65.0], [71.838799, 61.0], [74.159401, 65.0], [75.756104, 70.0], [80.822998, 73.0], [81.368401, 67.0], [83.049797, 209.0], [85.051003, 63.0], [88.0793, 64.0], [88.2005, 62.0], [89.024101, 71.0], [89.379097, 75.0], [89.936302, 64.0], [91.174797, 82.0], [91.592598, 70.0], [91.9133, 145.0], [94.0382, 76.0], [103.718697, 74.0], [110.612602, 81.0], [119.1427, 64.0], [121.029602, 191.0], [123.894997, 79.0], [126.552803, 68.0], [135.044998, 150.0], [145.029495, 401.0], [145.910904, 70.0], [147.045303, 109.0], [161.060699, 122.0], [163.0401, 146.0], [167.925903, 84.0], [169.014206, 110.0], [203.071106, 127.0], [205.0867, 737.0], [206.090393, 92.0], [327.123688, 999.0], [328.127594, 253.0], [340.311005, 77.0], [343.745697, 93.0], [357.134186, 972.0], [358.137604, 447.0], [433.429199, 78.0], [491.704712, 84.0], [578.156921, 85.0], [623.213684, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 418.2921 Da; putative annotation: N/A; putative formula: C19H34N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:13405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329603", "EXTRACTSCAN": "8064", "SCANS": "8064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4779000000-eda3842f1f87ef2c5492"}, "peaks": [[53.6026, 32.0], [63.574799, 39.0], [65.785599, 32.0], [70.0886, 31.0], [70.150902, 32.0], [78.854797, 38.0], [83.049599, 252.0], [88.202599, 43.0], [91.168297, 41.0], [95.766296, 39.0], [100.684502, 40.0], [102.512497, 36.0], [109.029404, 52.0], [109.1408, 33.0], [113.337601, 35.0], [113.889702, 37.0], [114.683197, 42.0], [119.429199, 36.0], [119.454002, 41.0], [121.029404, 295.0], [122.960999, 36.0], [125.232101, 37.0], [133.603302, 38.0], [147.045303, 121.0], [161.940094, 39.0], [179.071594, 135.0], [205.086899, 717.0], [206.090607, 70.0], [255.233902, 63.0], [269.248505, 84.0], [274.779907, 42.0], [277.21759, 71.0], [327.123688, 999.0], [328.126801, 212.0], [346.133209, 43.0], [413.224792, 42.0], [414.230011, 40.0], [415.672394, 44.0], [737.478088, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 354.1676 Da; putative annotation: N/A; putative formula: C18H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run950:scan:1395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329604", "EXTRACTSCAN": "8065", "SCANS": "8065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9803000000-9537b806a347dd7107f5"}, "peaks": [[54.2005, 25.0], [58.005299, 85.0], [59.013199, 637.0], [67.713799, 25.0], [69.033997, 80.0], [71.013397, 999.0], [72.992798, 160.0], [73.029099, 206.0], [81.0345, 51.0], [83.013702, 104.0], [85.029198, 351.0], [87.008598, 71.0], [89.0242, 415.0], [95.013802, 50.0], [97.029297, 154.0], [99.009003, 36.0], [101.024399, 498.0], [103.040199, 352.0], [108.021599, 35.0], [109.029198, 54.0], [111.044899, 47.0], [113.024399, 64.0], [119.034798, 217.0], [125.024399, 562.0], [127.040001, 42.0], [137.097397, 87.0], [145.051102, 100.0], [148.052994, 44.0], [149.097, 140.0], [152.084198, 91.0], [160.052795, 51.0], [161.024307, 60.0], [163.061203, 576.0], [167.107697, 303.0], [172.052704, 48.0], [173.060394, 58.0], [205.071701, 38.0], [247.081802, 78.0], [248.296799, 29.0], [284.903503, 28.0], [289.09259, 42.0], [307.103699, 961.0], [343.120605, 40.0], [355.119995, 33.0], [373.129791, 192.0], [374.782501, 29.0], [475.2211, 156.0], [486.625885, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 58.0048 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_02:scan:6179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329605", "EXTRACTSCAN": "8066", "SCANS": "8066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c29-9430000000-a40807a89436083a9654"}, "peaks": [[55.017799, 15.0], [57.033401, 42.0], [58.983398, 23.0], [59.012699, 999.0], [59.041302, 15.0], [61.987202, 29.0], [71.012703, 57.0], [73.028397, 83.0], [74.965401, 10.0], [75.007599, 473.0], [83.012703, 27.0], [85.028397, 339.0], [87.0075, 17.0], [89.0233, 28.0], [95.012703, 50.0], [97.028397, 14.0], [99.007698, 19.0], [101.023399, 22.0], [113.023399, 178.0], [117.018204, 19.0], [118.9795, 14.0], [123.901001, 49.0], [129.018402, 32.0], [131.033905, 28.0], [133.049606, 16.0], [148.990295, 28.0], [157.013397, 43.0], [159.065308, 48.0], [160.990204, 57.0], [161.044693, 344.0], [172.990494, 11.0], [178.984604, 199.0], [203.001205, 14.0], [203.055405, 84.0], [220.995605, 141.0], [221.011795, 60.0], [221.066193, 578.0], [221.154495, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 644.289 Da; putative annotation: N/A; putative formula: C27H48O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329606", "EXTRACTSCAN": "8067", "SCANS": "8067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9600000400-122d56a4a313a3b30081"}, "peaks": [[56.470901, 46.0], [59.0131, 556.0], [71.013199, 389.0], [73.028801, 60.0], [75.3283, 50.0], [75.965698, 61.0], [78.342003, 55.0], [85.0289, 103.0], [87.0084, 89.0], [89.024002, 440.0], [91.892303, 87.0], [98.794601, 54.0], [101.0243, 384.0], [113.024498, 264.0], [119.035004, 225.0], [138.882599, 62.0], [139.190598, 58.0], [161.046005, 132.0], [161.502502, 60.0], [179.056, 214.0], [221.066605, 164.0], [367.558502, 57.0], [563.965881, 66.0], [760.076477, 71.0], [777.337524, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 306.1856 Da; putative annotation: N/A; putative formula: C17H27N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329607", "EXTRACTSCAN": "8068", "SCANS": "8068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7902000000-3e8cce1fbf0613f346cd"}, "peaks": [[59.014301, 999.0], [71.013901, 390.0], [89.025002, 476.0], [97.622101, 211.0], [101.025497, 526.0], [113.024498, 326.0], [125.1287, 261.0], [127.002197, 991.0], [161.043793, 234.0], [316.545502, 235.0], [331.179291, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADIPIC ACID (delta mass: 128.0839 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_17_NEG:scan:2037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329608", "EXTRACTSCAN": "8069", "SCANS": "8069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-5920000000-db0e2e1925df5769485b"}, "peaks": [[81.033501, 70.0], [83.049103, 999.0], [83.053497, 16.0], [99.0802, 11.0], [101.0597, 336.0], [111.080399, 53.0], [127.039001, 69.0], [127.075401, 18.0], [129.091202, 10.0], [145.049698, 723.0], [145.085999, 385.0], [173.081207, 58.0], [185.096298, 11.0], [201.091705, 12.0], [211.133194, 31.0], [255.124207, 26.0], [273.077911, 12.0], [273.134613, 340.0], [273.167389, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 578.6608 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.717000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:3242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329609", "EXTRACTSCAN": "8070", "SCANS": "8070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9631000000-a532ace0522a3cb3ec8d"}, "peaks": [[59.0126, 999.0], [59.129398, 177.0], [61.987, 207.0], [62.989799, 181.0], [64.017303, 183.0], [64.119003, 185.0], [71.012497, 623.0], [71.715797, 172.0], [76.904297, 185.0], [78.957802, 532.0], [83.012604, 257.0], [85.028297, 300.0], [89.022903, 281.0], [94.013603, 195.0], [96.9683, 180.0], [101.023201, 567.0], [106.410103, 168.0], [113.023003, 267.0], [125.095596, 206.0], [127.688103, 209.0], [134.608307, 167.0], [142.299896, 169.0], [145.049606, 255.0], [154.049805, 406.0], [158.8853, 193.0], [160.710602, 185.0], [161.044205, 436.0], [205.070602, 671.0], [264.452209, 245.0], [274.893585, 221.0], [276.101288, 215.0], [285.242889, 442.0], [302.645508, 809.0], [503.507294, 242.0], [687.02063, 211.0], [692.074524, 190.0], [705.633728, 499.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl (1R,4aS,9S,10S)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-2-oxo-7-propan-2-yl-10,10a-dihydro-9H-phenanthrene-1-carboxylate (delta mass: 67.9793 Da; putative annotation: N/A; putative formula: C3HP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C6_GC6_01_8319:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329610", "EXTRACTSCAN": "8071", "SCANS": "8071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0003900000-558595d60e8d3e3d8a64"}, "peaks": [[210.426605, 12.0], [236.113205, 17.0], [240.995605, 25.0], [267.096893, 15.0], [291.108185, 19.0], [296.144287, 17.0], [311.124603, 28.0], [323.127197, 34.0], [337.089203, 13.0], [340.131592, 171.0], [340.169891, 47.0], [355.151886, 114.0], [358.138, 11.0], [400.155609, 138.0], [415.175293, 999.0], [418.997192, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 314.1721 Da; putative annotation: N/A; putative formula: C20H28O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_29NEG:scan:5366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329611", "EXTRACTSCAN": "8072", "SCANS": "8072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-7945700000-8302e35df3cda0993107"}, "peaks": [[50.071201, 28.0], [51.787399, 25.0], [53.014198, 34.0], [56.514599, 27.0], [71.013702, 82.0], [75.008598, 109.0], [75.832703, 25.0], [80.358002, 28.0], [85.029602, 438.0], [86.032898, 44.0], [87.008698, 78.0], [89.024399, 29.0], [95.014, 231.0], [96.017403, 58.0], [96.960197, 29.0], [99.009003, 169.0], [100.012299, 37.0], [103.003799, 49.0], [107.763496, 30.0], [113.024696, 905.0], [114.028, 197.0], [115.003799, 49.0], [117.019402, 61.0], [125.672203, 34.0], [129.019394, 28.0], [172.875793, 31.0], [173.475006, 64.0], [175.025406, 203.0], [176.028198, 54.0], [246.582199, 31.0], [253.103104, 31.0], [255.135803, 70.0], [296.129303, 53.0], [297.136688, 235.0], [298.14151, 455.0], [312.161194, 155.0], [313.072815, 78.0], [313.144989, 58.0], [313.164886, 558.0], [313.203613, 35.0], [353.201385, 96.0], [420.940399, 29.0], [438.815186, 30.0], [439.953094, 27.0], [445.365814, 33.0], [489.110413, 43.0], [489.199799, 999.0], [489.236298, 51.0], [489.276398, 33.0], [489.359985, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 186.1051 Da; putative annotation: N/A; putative formula: C6H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329612", "EXTRACTSCAN": "8073", "SCANS": "8073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9400000000-3a4e21c5608c50579ffa"}, "peaks": [[53.002499, 18.0], [55.018002, 105.0], [56.077599, 12.0], [57.033798, 189.0], [59.010201, 28.0], [59.013, 701.0], [61.987499, 87.0], [67.017998, 61.0], [67.387398, 14.0], [68.997704, 18.0], [71.013199, 920.0], [72.016502, 16.0], [72.9925, 575.0], [73.028801, 85.0], [75.008102, 180.0], [79.956802, 14.0], [83.013496, 21.0], [84.021202, 97.0], [85.029099, 734.0], [85.034203, 27.0], [86.032402, 22.0], [87.008301, 156.0], [89.024101, 116.0], [92.083298, 49.0], [95.013603, 178.0], [99.008499, 163.0], [101.023903, 47.0], [103.003403, 92.0], [111.008698, 13.0], [111.401398, 13.0], [113.024498, 999.0], [114.027802, 33.0], [115.003502, 60.0], [117.019501, 21.0], [123.045197, 16.0], [129.020004, 29.0], [131.034897, 23.0], [133.014297, 81.0], [157.013901, 30.0], [157.102402, 259.0], [158.104996, 34.0], [159.117905, 17.0], [175.024796, 131.0], [193.035202, 256.0], [203.108093, 18.0], [236.433807, 14.0], [263.916901, 15.0], [376.121002, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 162.052 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:5591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329613", "EXTRACTSCAN": "8074", "SCANS": "8074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-9300020000-48515bc1daf3a771b1d8"}, "peaks": [[58.005402, 23.0], [59.013199, 142.0], [71.013298, 241.0], [72.992599, 36.0], [73.029099, 11.0], [78.958603, 999.0], [83.013496, 12.0], [85.029099, 45.0], [87.008499, 72.0], [89.0186, 12.0], [89.0242, 225.0], [95.013496, 17.0], [96.969498, 47.0], [101.024399, 171.0], [113.024498, 90.0], [119.035103, 54.0], [119.985901, 34.0], [125.023598, 12.0], [131.034302, 15.0], [135.0448, 25.0], [143.034302, 20.0], [161.023499, 15.0], [161.045303, 55.0], [161.9953, 22.0], [179.056107, 232.0], [221.066498, 82.0], [240.025208, 25.0], [282.037994, 101.0], [300.04541, 10.0], [323.093597, 22.0], [341.103485, 23.0], [503.119995, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 562.2015 Da; putative annotation: N/A; putative formula: C26H35N4O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_22a_NEG:scan:617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329614", "EXTRACTSCAN": "8075", "SCANS": "8075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9531000000-a654384a443cee26b3a2"}, "peaks": [[57.0336, 118.0], [59.012798, 380.0], [71.012802, 175.0], [75.007599, 999.0], [75.9533, 94.0], [78.706398, 99.0], [85.028198, 434.0], [86.023804, 148.0], [87.008003, 104.0], [99.008102, 155.0], [112.190201, 86.0], [113.0233, 183.0], [129.0186, 411.0], [151.039703, 127.0], [159.030197, 128.0], [177.039703, 126.0], [177.067001, 145.0], [195.050598, 436.0], [219.077606, 107.0], [219.160507, 634.0], [279.09491, 110.0], [285.802307, 91.0], [303.154907, 148.0], [341.107697, 168.0], [407.572388, 94.0], [439.187592, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 540.1459 Da; putative annotation: N/A; putative formula: C20H34N2O9P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329615", "EXTRACTSCAN": "8076", "SCANS": "8076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-5911000000-57f3f722bbf1df4051f3"}, "peaks": [[71.014099, 635.0], [72.993401, 38.0], [73.0298, 209.0], [81.035004, 21.0], [83.014397, 115.0], [85.030098, 116.0], [87.009399, 88.0], [89.025101, 477.0], [95.014801, 78.0], [97.030403, 227.0], [99.009697, 21.0], [101.025398, 999.0], [111.010201, 11.0], [113.025803, 418.0], [115.0411, 59.0], [119.035797, 192.0], [125.0252, 94.0], [131.035294, 61.0], [143.034698, 196.0], [149.0448, 27.0], [161.044495, 784.0], [179.054199, 421.0], [221.065994, 510.0], [263.077606, 65.0], [281.089294, 42.0], [323.099609, 66.0], [341.109406, 160.0], [383.119598, 352.0], [383.169312, 10.0], [425.13089, 77.0], [443.141815, 28.0], [503.161285, 30.0], [545.172424, 185.0], [587.182922, 28.0], [665.214783, 48.0], [701.188904, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Reserpine (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE30:scan:3644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329616", "EXTRACTSCAN": "8077", "SCANS": "8077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0536-0720093000-51cc18b745df27c10f0a"}, "peaks": [[53.538502, 21.0], [67.558601, 18.0], [72.772202, 19.0], [78.086098, 19.0], [78.761597, 21.0], [97.623802, 18.0], [115.542297, 21.0], [137.0242, 112.0], [146.210602, 20.0], [150.832794, 20.0], [153.055496, 61.0], [155.034897, 28.0], [167.981201, 21.0], [181.005096, 33.0], [181.014206, 676.0], [182.021698, 58.0], [197.045395, 63.0], [211.061096, 342.0], [212.7034, 36.0], [247.238693, 21.0], [255.535995, 19.0], [257.348114, 19.0], [374.01239, 22.0], [376.706787, 21.0], [380.173798, 41.0], [410.526215, 20.0], [458.631989, 20.0], [550.772278, 23.0], [561.10498, 22.0], [577.219421, 287.0], [579.92511, 24.0], [592.242981, 999.0], [592.583008, 19.0], [607.266113, 541.0], [614.273926, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 404.1119 Da; putative annotation: N/A; putative formula: C31H17O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:7016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329617", "EXTRACTSCAN": "8078", "SCANS": "8078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9720100000-7eb04c0a2039fc455d7e"}, "peaks": [[56.173698, 80.0], [57.527401, 97.0], [59.012501, 224.0], [69.033302, 150.0], [71.012497, 590.0], [73.778503, 81.0], [81.931801, 97.0], [89.023201, 999.0], [92.5121, 95.0], [93.405296, 104.0], [101.023201, 495.0], [113.023399, 249.0], [119.033897, 236.0], [121.028297, 241.0], [142.303406, 119.0], [149.0448, 128.0], [179.055603, 284.0], [183.724396, 104.0], [186.180603, 123.0], [223.060303, 461.0], [251.297699, 135.0], [361.223511, 112.0], [397.503204, 108.0], [403.12561, 232.0], [421.246613, 91.0], [487.346191, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 232.05 Da; putative annotation: N/A; putative formula: C9H13O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-3-E119_IR02_23:scan:2628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329618", "EXTRACTSCAN": "8079", "SCANS": "8079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9420000000-cd83858d79996e0e6616"}, "peaks": [[59.012199, 914.0], [71.012199, 815.0], [76.651398, 135.0], [77.927498, 146.0], [84.283897, 137.0], [85.028099, 203.0], [89.022598, 999.0], [101.023003, 176.0], [104.723297, 161.0], [109.028, 212.0], [139.616699, 145.0], [145.027893, 314.0], [162.030594, 170.0], [179.055099, 209.0], [182.313004, 155.0], [196.6474, 168.0], [203.033493, 145.0], [226.128006, 163.0], [242.9832, 183.0], [247.684601, 161.0], [261.650696, 160.0], [294.173004, 160.0], [374.064697, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 106.0533 Da; putative annotation: N/A; putative formula: C6H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:15:scan:3055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329619", "EXTRACTSCAN": "8080", "SCANS": "8080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-70a1990e6ed0123217a9"}, "peaks": [[84.009697, 39.0], [99.020897, 101.0], [102.230598, 17.0], [119.051201, 999.0], [123.057297, 108.0], [125.072701, 464.0], [126.100098, 17.0], [141.067505, 21.0], [146.044098, 17.0], [151.050797, 578.0], [167.044998, 19.0], [169.032303, 39.0], [169.060593, 770.0], [229.053299, 37.0], [275.104004, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 422.255 Da; putative annotation: N/A; putative formula: C19H39N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:2786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329620", "EXTRACTSCAN": "8081", "SCANS": "8081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-1900000000-614b529eb368ea37bee5"}, "peaks": [[81.033096, 59.0], [82.028297, 326.0], [84.044098, 29.0], [85.028, 38.0], [92.049004, 45.0], [94.028297, 95.0], [95.012604, 16.0], [96.007698, 30.0], [98.023102, 21.0], [98.059799, 11.0], [107.036102, 27.0], [108.043999, 804.0], [109.015404, 17.0], [109.028099, 20.0], [110.023399, 34.0], [110.059799, 47.0], [111.043701, 15.0], [112.038902, 238.0], [114.018303, 17.0], [124.039001, 75.0], [126.054703, 58.0], [129.102005, 21.0], [136.039093, 999.0], [139.086304, 13.0], [147.043793, 22.0], [154.049103, 12.0], [155.081604, 11.0], [164.070602, 89.0], [165.102005, 123.0], [166.085907, 108.0], [166.097504, 11.0], [167.081696, 28.0], [183.112503, 25.0], [191.081406, 17.0], [198.039902, 229.0], [208.109207, 34.0], [209.0923, 127.0], [210.076294, 17.0], [226.119003, 59.0], [244.130203, 13.0], [256.084808, 14.0], [259.144196, 15.0], [277.155487, 11.0], [313.155609, 30.0], [357.145386, 134.0], [567.243713, 39.0], [584.275513, 20.0], [585.257324, 20.0], [602.28418, 54.0], [620.292175, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 32:1 (delta mass: 626.4016 Da; putative annotation: N/A; putative formula: C31H50N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1314.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_MINUS_NEG:scan:5768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329621", "EXTRACTSCAN": "8082", "SCANS": "8082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090002000-217c1abc925529699eb5"}, "peaks": [[76.499298, 17.0], [78.959503, 12.0], [140.0121, 40.0], [152.995697, 16.0], [196.038498, 21.0], [241.216705, 13.0], [253.217499, 999.0], [254.220703, 83.0], [255.232895, 279.0], [287.072998, 11.0], [297.152405, 43.0], [452.28009, 24.0], [678.440918, 12.0], [686.47467, 27.0], [687.478271, 20.0], [688.492188, 290.0], [776.172119, 11.0], [1285.945679, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15-Oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid (delta mass: 37.9751 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230517_03_HETE_100:scan:3227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329622", "EXTRACTSCAN": "8083", "SCANS": "8083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4529000000-6f6121cbe9a77519b8bd"}, "peaks": [[54.852901, 37.0], [57.034401, 75.0], [59.013599, 53.0], [62.996799, 39.0], [63.467602, 36.0], [63.722099, 39.0], [70.017899, 42.0], [74.466103, 40.0], [78.093597, 39.0], [81.335899, 47.0], [81.985199, 41.0], [84.964699, 45.0], [87.696404, 39.0], [107.086403, 80.0], [113.097, 357.0], [113.671097, 42.0], [121.102097, 66.0], [139.112595, 201.0], [219.139099, 63.0], [238.780594, 49.0], [273.222687, 217.0], [317.212585, 999.0], [317.233093, 71.0], [319.227386, 66.0], [319.440613, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 324.1054 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B9_618:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329623", "EXTRACTSCAN": "8084", "SCANS": "8084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-a0b3b077c0340c797be7"}, "peaks": [[59.013, 177.0], [60.5285, 51.0], [66.708603, 44.0], [71.0131, 170.0], [86.048599, 49.0], [89.023903, 67.0], [89.533096, 46.0], [101.0242, 51.0], [132.612503, 54.0], [181.071396, 999.0], [206.636597, 56.0], [261.908691, 53.0], [323.099213, 70.0], [423.832611, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HOMOGENTISATE (delta mass: 22.0054 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C2_Hilic_neg:scan:716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329624", "EXTRACTSCAN": "8085", "SCANS": "8085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-5b146035b840d036c5e8"}, "peaks": [[61.987999, 211.0], [65.014503, 183.0], [65.997902, 159.0], [66.009598, 45.0], [67.0299, 39.0], [77.013702, 56.0], [79.030296, 36.0], [81.038498, 43.0], [81.046402, 86.0], [84.024399, 73.0], [91.028801, 99.0], [94.034798, 66.0], [95.029198, 55.0], [98.027298, 40.0], [99.080498, 72.0], [106.036797, 78.0], [107.024002, 207.0], [109.041199, 50.0], [109.066902, 42.0], [117.050499, 43.0], [119.021599, 35.0], [119.033401, 39.0], [120.019302, 118.0], [121.003304, 70.0], [121.0354, 101.0], [122.010803, 62.0], [122.035004, 53.0], [129.089706, 36.0], [130.030304, 55.0], [134.031403, 88.0], [134.042206, 83.0], [135.018799, 79.0], [135.034607, 42.0], [135.0569, 42.0], [141.085602, 85.0], [143.108505, 67.0], [144.019699, 77.0], [145.039597, 999.0], [145.060196, 58.0], [146.026306, 97.0], [146.044403, 126.0], [147.023193, 78.0], [147.048203, 48.0], [147.067001, 48.0], [148.046707, 131.0], [149.020905, 224.0], [162.029099, 148.0], [162.047195, 51.0], [174.056305, 195.0], [189.078705, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 43.9271 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_108:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329625", "EXTRACTSCAN": "8086", "SCANS": "8086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0039000000-f4cb25ffabcb604dc794"}, "peaks": [[136.947006, 23.0], [165.046204, 19.0], [176.147507, 12.0], [177.033798, 59.0], [179.148605, 18.0], [195.088806, 27.0], [201.174606, 11.0], [202.323395, 15.0], [202.957306, 11.0], [211.192596, 28.0], [213.021103, 16.0], [218.1577, 10.0], [219.790497, 12.0], [221.1978, 103.0], [221.966705, 12.0], [224.976501, 13.0], [226.9823, 23.0], [236.026199, 17.0], [237.146393, 24.0], [238.218994, 11.0], [238.983002, 41.0], [246.052902, 10.0], [247.015305, 63.0], [257.183899, 21.0], [262.96759, 12.0], [265.061615, 140.0], [269.190491, 24.0], [282.079102, 42.0], [283.077515, 136.0], [290.019196, 16.0], [291.018585, 39.0], [295.025604, 18.0], [299.171295, 18.0], [307.066498, 12.0], [308.135803, 60.0], [309.068787, 379.0], [310.096893, 15.0], [325.05899, 77.0], [326.04071, 158.0], [327.164703, 656.0], [333.398987, 11.0], [335.056793, 108.0], [339.192688, 43.0], [340.364807, 18.0], [348.587585, 10.0], [352.015808, 83.0], [353.095398, 999.0], [354.125397, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 156.0402 Da; putative annotation: (-)-Shikimic acid - 30.0 eV; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.40.LWS3_neg:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329626", "EXTRACTSCAN": "8087", "SCANS": "8087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-2900000000-76feb3e2675c981ddb94"}, "peaks": [[83.051003, 49.0], [93.035004, 497.0], [99.008499, 28.0], [111.045097, 340.0], [112.049202, 30.0], [124.016998, 43.0], [128.033401, 48.0], [137.024307, 275.0], [138.026794, 62.0], [143.033997, 34.0], [150.042099, 35.0], [155.035202, 596.0], [156.035995, 39.0], [173.045303, 999.0], [174.049393, 74.0], [329.092102, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 134.0368 Da; putative annotation: 2-Acetylresorcinol; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_F:scan:891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329627", "EXTRACTSCAN": "8088", "SCANS": "8088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-223c3dd7e834afece24a"}, "peaks": [[109.028099, 33.0], [121.028397, 12.0], [123.0439, 191.0], [133.028305, 43.0], [139.038803, 21.0], [149.0233, 78.0], [150.031204, 176.0], [151.039001, 999.0], [152.042297, 31.0], [153.054703, 11.0], [193.049896, 17.0], [242.078903, 13.0], [303.087494, 40.0], [303.232788, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 99.0674 Da; putative annotation: 3-Aminopentanoic acid; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329628", "EXTRACTSCAN": "8089", "SCANS": "8089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8900000000-97255857faf6bd2c7141"}, "peaks": [[59.015999, 660.0], [59.032501, 100.0], [71.016098, 246.0], [89.025497, 686.0], [89.032898, 61.0], [90.518799, 124.0], [95.015701, 79.0], [99.046799, 614.0], [101.026604, 424.0], [113.026199, 242.0], [116.074402, 402.0], [117.057297, 999.0], [119.034897, 478.0], [119.049301, 71.0], [159.067398, 164.0], [179.059906, 43.0], [187.381607, 44.0], [205.016098, 139.0], [206.019302, 47.0], [214.022293, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tuberonic acid glucoside (delta mass: 388.1723 Da; putative annotation: (4E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethyldec-4-enedioic acid; putative formula: C18H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329629", "EXTRACTSCAN": "8090", "SCANS": "8090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9426000000-c1053f451278ac956696"}, "peaks": [[58.004601, 14.0], [59.008099, 11.0], [59.012501, 848.0], [59.015701, 19.0], [65.471497, 10.0], [71.009003, 14.0], [71.012497, 154.0], [72.991501, 24.0], [74.023201, 39.0], [83.012299, 12.0], [85.027901, 35.0], [89.023003, 356.0], [89.802399, 11.0], [91.798698, 31.0], [101.023003, 228.0], [113.023003, 105.0], [119.033699, 196.0], [131.034302, 19.0], [135.044098, 15.0], [163.111694, 121.0], [166.086395, 11.0], [179.056, 13.0], [197.046005, 12.0], [207.101898, 327.0], [208.105301, 13.0], [224.678802, 10.0], [225.114105, 14.0], [226.155396, 24.0], [258.451294, 10.0], [270.144592, 16.0], [387.165802, 999.0], [387.217194, 23.0], [388.169189, 72.0], [403.901886, 11.0], [464.221313, 17.0], [669.950073, 12.0], [737.124817, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 72.0218 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_1_T10_NEG:scan:5379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329630", "EXTRACTSCAN": "8091", "SCANS": "8091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9400000000-853da4b8a3714a4928ad"}, "peaks": [[55.625099, 84.0], [55.6255, 91.0], [59.012501, 151.0], [59.012901, 319.0], [59.013302, 344.0], [59.013802, 174.0], [59.014198, 87.0], [61.5961, 91.0], [71.011902, 195.0], [71.012398, 503.0], [71.013, 842.0], [71.013603, 999.0], [71.014099, 709.0], [71.014702, 375.0], [71.015297, 92.0], [85.029198, 92.0], [85.029999, 95.0], [89.0224, 142.0], [89.023201, 313.0], [89.024002, 491.0], [89.024803, 477.0], [89.025597, 294.0], [89.026398, 126.0], [101.021797, 179.0], [101.022697, 390.0], [101.023697, 618.0], [101.024696, 621.0], [101.025597, 395.0], [101.026604, 185.0], [105.200203, 93.0], [105.201202, 88.0], [113.022903, 135.0], [113.024101, 163.0], [113.0252, 142.0], [113.026299, 86.0], [119.033302, 88.0], [119.034599, 109.0], [119.035797, 94.0], [137.966599, 94.0], [169.979797, 95.0], [179.056396, 89.0], [221.064102, 117.0], [221.0672, 131.0], [221.070297, 105.0], [268.351898, 93.0], [268.35611, 98.0], [331.39389, 92.0], [390.247314, 89.0], [390.254608, 104.0], [390.261993, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 145.9853 Da; putative annotation: N/A; putative formula: C4H2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ62_neg_1:scan:2362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329631", "EXTRACTSCAN": "8092", "SCANS": "8092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2930000000-43f71f77ed89339eea28"}, "peaks": [[57.033501, 24.0], [59.012699, 41.0], [65.038803, 14.0], [67.0177, 40.0], [71.012604, 42.0], [72.992104, 24.0], [73.028397, 25.0], [79.0541, 24.0], [79.956398, 24.0], [80.915703, 20.0], [80.963997, 30.0], [81.033401, 20.0], [83.012703, 29.0], [83.048897, 16.0], [85.028503, 15.0], [87.007202, 26.0], [95.049103, 39.0], [96.959099, 25.0], [97.028397, 33.0], [107.049202, 316.0], [107.057602, 14.0], [108.0205, 40.0], [109.028702, 19.0], [111.008003, 65.0], [121.028099, 17.0], [123.044403, 154.0], [125.023399, 18.0], [126.903801, 15.0], [133.028595, 47.0], [151.039307, 999.0], [151.050095, 16.0], [151.053696, 21.0], [151.111694, 25.0], [165.127304, 22.0], [183.064499, 16.0], [195.029297, 96.0], [197.118195, 34.0], [209.117294, 21.0], [209.1539, 49.0], [225.220398, 27.0], [227.055099, 183.0], [227.108704, 22.0], [227.164398, 26.0], [253.144501, 84.0], [271.045502, 80.0], [271.097809, 24.0], [271.155792, 150.0], [297.133087, 16.0], [315.11261, 25.0], [315.147705, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 194.0939 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2038_neg:scan:5046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329632", "EXTRACTSCAN": "8093", "SCANS": "8093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5900000000-98181b9b5dcf58c29721"}, "peaks": [[57.034, 14.0], [59.013302, 212.0], [71.013496, 734.0], [72.992798, 15.0], [73.029198, 269.0], [75.008499, 10.0], [83.013702, 51.0], [85.029297, 209.0], [87.008598, 34.0], [89.0243, 71.0], [95.013802, 29.0], [97.029404, 30.0], [99.008698, 126.0], [101.0243, 661.0], [113.0243, 526.0], [118.903999, 414.0], [125.0243, 31.0], [129.019196, 16.0], [143.034897, 81.0], [159.0298, 178.0], [161.045502, 999.0], [163.0495, 12.0], [189.040405, 181.0], [225.016495, 10.0], [308.951813, 180.0], [355.141296, 31.0], [355.176208, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 95.0141 Da; putative annotation: N/A; putative formula: C8HNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6A:scan:369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329633", "EXTRACTSCAN": "8094", "SCANS": "8094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-e3045aeae163faed885a"}, "peaks": [[54.7099, 22.0], [68.360397, 18.0], [68.618698, 19.0], [69.832298, 19.0], [76.9562, 23.0], [81.856003, 21.0], [87.3871, 22.0], [87.727097, 20.0], [91.137497, 19.0], [127.325897, 19.0], [146.060806, 30.0], [147.044693, 59.0], [153.018997, 70.0], [160.0401, 43.0], [162.055603, 198.0], [169.867599, 21.0], [173.461197, 88.0], [175.133301, 19.0], [190.050705, 999.0], [210.977798, 30.0], [224.035095, 22.0], [249.088104, 53.0], [250.369598, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 215.0352 Da; putative annotation: N/A; putative formula: C8H10NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonpregnantSerum:scan:3670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329634", "EXTRACTSCAN": "8095", "SCANS": "8095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7960000000-466cbb91c1e669d79f09"}, "peaks": [[57.034302, 38.0], [59.013699, 168.0], [59.920898, 28.0], [71.013702, 91.0], [75.008598, 58.0], [77.275703, 29.0], [81.482597, 30.0], [82.235802, 33.0], [85.029404, 383.0], [89.024399, 44.0], [95.013802, 111.0], [99.008598, 137.0], [103.003799, 80.0], [109.718697, 29.0], [113.024399, 859.0], [117.019501, 62.0], [129.019196, 59.0], [175.024902, 129.0], [199.004105, 203.0], [214.027603, 999.0], [229.288895, 36.0], [313.677795, 33.0], [366.207703, 38.0], [384.593994, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380277-01!3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one (delta mass: 385.6029 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1154.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_GG5_01_3056:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329635", "EXTRACTSCAN": "8096", "SCANS": "8096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0059000700-9f2584729e67371d7304"}, "peaks": [[133.574799, 12.0], [164.982407, 19.0], [165.986893, 36.0], [178.995102, 17.0], [191.005997, 12.0], [213.004898, 15.0], [216.040894, 12.0], [221.0383, 13.0], [243.0233, 16.0], [253.004807, 21.0], [254.020401, 12.0], [255.036804, 46.0], [257.042511, 11.0], [271.028198, 243.0], [272.026398, 80.0], [273.028809, 12.0], [273.683411, 11.0], [284.037903, 34.0], [285.036011, 26.0], [287.023895, 11.0], [299.019714, 530.0], [300.026489, 239.0], [301.034912, 17.0], [303.115295, 15.0], [312.901306, 16.0], [313.577209, 32.0], [314.042694, 960.0], [315.005798, 11.0], [315.048187, 270.0], [316.055511, 11.0], [316.73941, 11.0], [324.022186, 14.0], [325.410706, 11.0], [328.044891, 17.0], [357.063507, 44.0], [357.241394, 24.0], [362.521698, 13.0], [368.021698, 12.0], [381.056, 12.0], [385.115692, 16.0], [471.609894, 16.0], [505.131104, 11.0], [590.117004, 11.0], [606.15802, 30.0], [609.137695, 19.0], [755.205627, 11.0], [769.22113, 999.0], [770.220276, 289.0], [771.223083, 61.0], [800.219177, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 280.0093 Da; putative annotation: N/A; putative formula: C7H9N2O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:8923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329636", "EXTRACTSCAN": "8097", "SCANS": "8097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xs-6935100000-b5d2843e57edc6d619ed"}, "peaks": [[50.384399, 87.0], [53.521801, 85.0], [55.577, 87.0], [55.7253, 83.0], [61.018398, 94.0], [64.942802, 128.0], [66.243599, 84.0], [69.339996, 104.0], [73.675003, 100.0], [77.065201, 92.0], [83.049698, 214.0], [91.125198, 98.0], [91.912003, 137.0], [91.914497, 231.0], [94.135399, 109.0], [96.232399, 128.0], [98.7715, 112.0], [100.7006, 88.0], [100.933403, 156.0], [106.567802, 107.0], [109.448601, 109.0], [113.0243, 118.0], [115.9207, 381.0], [121.029404, 254.0], [126.675201, 124.0], [129.019501, 178.0], [130.944199, 328.0], [142.714905, 117.0], [162.492905, 110.0], [169.014099, 254.0], [187.113403, 114.0], [189.091904, 445.0], [201.336105, 144.0], [205.0867, 272.0], [220.279099, 101.0], [231.102997, 130.0], [249.113495, 311.0], [254.082993, 108.0], [277.643188, 111.0], [311.128906, 999.0], [349.075989, 150.0], [350.079803, 127.0], [395.080414, 354.0], [400.284088, 108.0], [419.2117, 124.0], [447.829712, 105.0], [573.48761, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 113.9929 Da; putative annotation: N/A; putative formula: C8H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:10189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329637", "EXTRACTSCAN": "8098", "SCANS": "8098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-3912000000-826cc3235db3cf61fc9c"}, "peaks": [[57.588501, 53.0], [58.737701, 46.0], [59.013199, 87.0], [64.074898, 55.0], [67.1026, 56.0], [68.9953, 356.0], [70.107697, 57.0], [71.835297, 59.0], [74.124496, 57.0], [78.890297, 55.0], [83.050003, 165.0], [112.985703, 999.0], [119.689201, 70.0], [121.029602, 131.0], [122.895699, 60.0], [125.024597, 77.0], [137.024307, 641.0], [145.029297, 71.0], [157.503403, 61.0], [158.525299, 60.0], [163.039902, 131.0], [169.014496, 101.0], [174.956299, 116.0], [187.076599, 177.0], [205.087204, 352.0], [255.484406, 65.0], [293.118408, 73.0], [327.124115, 573.0], [328.127289, 147.0], [374.465393, 72.0], [405.623413, 74.0], [431.022705, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 148.0368 Da; putative annotation: N/A; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:9896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329638", "EXTRACTSCAN": "8099", "SCANS": "8099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053j-8940000000-61306693d844abab00df"}, "peaks": [[59.013199, 125.0], [67.326797, 25.0], [71.013199, 106.0], [73.0289, 41.0], [74.431999, 25.0], [76.771301, 27.0], [79.189499, 24.0], [81.034103, 139.0], [83.047203, 27.0], [83.049698, 652.0], [85.028999, 32.0], [89.023903, 170.0], [91.9133, 91.0], [93.034203, 92.0], [99.0448, 686.0], [100.047897, 28.0], [102.322304, 24.0], [103.9366, 27.0], [109.029297, 31.0], [110.843399, 26.0], [111.044998, 78.0], [112.985703, 34.0], [113.024101, 38.0], [118.3283, 28.0], [121.029701, 34.0], [134.693695, 26.0], [147.045105, 96.0], [153.055405, 33.0], [160.2798, 28.0], [165.055496, 583.0], [165.062302, 38.0], [169.014297, 60.0], [175.120102, 25.0], [179.071594, 71.0], [181.024796, 28.0], [187.076294, 93.0], [188.558899, 27.0], [189.056107, 51.0], [189.091995, 999.0], [205.086899, 535.0], [206.090302, 107.0], [207.066406, 41.0], [228.5112, 25.0], [295.134003, 411.0], [295.339691, 28.0], [346.3255, 28.0], [359.149414, 50.0], [365.071106, 42.0], [366.073212, 35.0], [397.096985, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hexyl 6-O-pentopyranosylhexopyranoside (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:9056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329639", "EXTRACTSCAN": "8100", "SCANS": "8100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ika-8943000000-db41f372a0d80f066b0d"}, "peaks": [[53.807999, 82.0], [58.785099, 90.0], [59.0131, 491.0], [62.507999, 94.0], [67.233002, 96.0], [70.730301, 86.0], [70.749298, 89.0], [71.013298, 703.0], [72.688698, 87.0], [73.028999, 144.0], [81.422096, 92.0], [85.029198, 134.0], [89.024101, 581.0], [101.0243, 999.0], [103.784698, 113.0], [111.008904, 127.0], [113.024399, 236.0], [119.571602, 95.0], [125.0243, 100.0], [131.035004, 287.0], [141.378098, 103.0], [160.650208, 88.0], [161.045593, 300.0], [169.014603, 96.0], [175.2379, 98.0], [180.8311, 100.0], [197.924194, 88.0], [202.857498, 88.0], [234.227905, 98.0], [263.149902, 931.0], [264.152496, 126.0], [295.383087, 94.0], [339.508514, 98.0], [395.191498, 694.0], [396.195404, 242.0], [404.778992, 136.0], [405.683594, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 206.1306 Da; putative annotation: N/A; putative formula: C13H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A6:scan:726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329640", "EXTRACTSCAN": "8101", "SCANS": "8101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-8900000000-9361033fb9459bf7c170"}, "peaks": [[59.013199, 999.0], [66.436996, 87.0], [71.013397, 553.0], [73.028999, 146.0], [83.049698, 95.0], [85.0289, 187.0], [89.024101, 279.0], [89.503998, 72.0], [95.154297, 80.0], [101.024101, 271.0], [103.331596, 78.0], [108.731697, 92.0], [113.024498, 245.0], [118.815804, 92.0], [126.816704, 81.0], [139.076599, 181.0], [143.035004, 92.0], [151.076599, 186.0], [152.084503, 354.0], [153.092102, 792.0], [170.392899, 79.0], [178.6754, 80.0], [188.049393, 86.0], [196.589096, 92.0], [205.123901, 266.0], [385.185089, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 209.0091 Da; putative annotation: N/A; putative formula: C5H8NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329641", "EXTRACTSCAN": "8102", "SCANS": "8102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkl-6931000000-ef38f1920d95f38215a4"}, "peaks": [[59.012798, 479.0], [60.016102, 80.0], [71.012802, 343.0], [72.016296, 77.0], [73.028397, 123.0], [74.031898, 41.0], [83.012901, 42.0], [85.028397, 39.0], [87.007797, 44.0], [88.039902, 32.0], [89.016998, 27.0], [89.023399, 999.0], [89.0298, 34.0], [90.026703, 205.0], [95.013298, 28.0], [96.959198, 95.0], [97.028603, 74.0], [98.031898, 43.0], [101.023399, 568.0], [102.026802, 177.0], [113.023499, 300.0], [113.031799, 27.0], [114.026802, 142.0], [119.033997, 422.0], [120.037498, 177.0], [128.0345, 246.0], [131.0345, 73.0], [132.037994, 27.0], [142.050095, 24.0], [143.034103, 131.0], [144.038101, 95.0], [149.044907, 55.0], [150.048401, 26.0], [161.0448, 245.0], [162.048203, 204.0], [179.055405, 514.0], [180.059006, 396.0], [180.076294, 34.0], [200.055695, 276.0], [210.025696, 23.0], [221.066299, 742.0], [222.070007, 242.0], [230.067703, 28.0], [237.060898, 42.0], [256.013611, 36.0], [290.088593, 101.0], [341.1091, 83.0], [342.11261, 646.0], [388.056702, 49.0], [388.186707, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 130.0267 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329642", "EXTRACTSCAN": "8103", "SCANS": "8103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9302000000-5dc622043ae381473b67"}, "peaks": [[50.029301, 83.0], [53.128601, 82.0], [54.846901, 107.0], [55.313202, 95.0], [59.012798, 858.0], [71.012703, 424.0], [75.007698, 432.0], [79.838898, 99.0], [85.028603, 168.0], [87.007698, 284.0], [87.274399, 102.0], [89.023499, 850.0], [97.028297, 329.0], [101.023598, 154.0], [113.023201, 370.0], [129.018295, 206.0], [131.034302, 122.0], [141.018402, 229.0], [177.039703, 136.0], [179.055603, 102.0], [224.574295, 116.0], [291.067993, 144.0], [309.082092, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 365.0608 Da; putative annotation: N/A; putative formula: C13H11N5O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "692.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:8786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329643", "EXTRACTSCAN": "8104", "SCANS": "8104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7769220000-6fdf711956695f55485e"}, "peaks": [[55.775799, 92.0], [71.013199, 105.0], [76.914803, 91.0], [79.037102, 95.0], [83.049896, 141.0], [85.2453, 115.0], [91.912201, 248.0], [91.915001, 250.0], [92.191002, 108.0], [100.564903, 100.0], [100.714302, 125.0], [109.029602, 150.0], [115.907303, 105.0], [121.029602, 169.0], [124.687698, 112.0], [138.041504, 111.0], [152.047607, 113.0], [179.071899, 136.0], [186.438293, 101.0], [205.0867, 727.0], [206.089996, 129.0], [225.831406, 111.0], [247.311798, 123.0], [315.683899, 116.0], [325.199585, 106.0], [327.12381, 999.0], [328.127197, 310.0], [430.14151, 124.0], [477.176788, 225.0], [511.780212, 118.0], [563.943909, 122.0], [594.461426, 107.0], [628.771423, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 168.1149 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_E:scan:1113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329644", "EXTRACTSCAN": "8105", "SCANS": "8105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-5900000000-d540ea72f50904bbdf6c"}, "peaks": [[57.033699, 25.0], [59.013, 330.0], [61.9874, 32.0], [71.013, 154.0], [72.992401, 327.0], [73.028702, 139.0], [85.0289, 368.0], [89.023804, 161.0], [90.1362, 17.0], [95.013496, 36.0], [98.988403, 18.0], [99.008797, 36.0], [101.0242, 143.0], [103.003502, 169.0], [112.985802, 26.0], [113.0243, 654.0], [124.0075, 24.0], [129.019608, 34.0], [131.035202, 123.0], [133.014008, 32.0], [141.128098, 242.0], [156.680099, 19.0], [157.014008, 48.0], [163.024399, 25.0], [173.003998, 27.0], [175.024902, 90.0], [178.154007, 21.0], [185.063507, 19.0], [193.008606, 28.0], [193.035202, 999.0], [194.039001, 25.0], [211.304001, 23.0], [216.990402, 22.0], [228.947205, 19.0], [236.996307, 23.0], [360.085785, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 436.0936 Da; putative annotation: N/A; putative formula: C21H17N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_U:scan:741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329645", "EXTRACTSCAN": "8106", "SCANS": "8106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3922000000-866ab24b513a8ebc70e7"}, "peaks": [[57.033798, 16.0], [59.0131, 111.0], [71.013298, 36.0], [72.992599, 14.0], [75.008202, 79.0], [85.029099, 317.0], [87.008301, 41.0], [89.024101, 20.0], [92.050499, 18.0], [95.013603, 149.0], [96.959801, 12.0], [99.008598, 126.0], [102.859001, 11.0], [103.003601, 91.0], [113.024498, 999.0], [114.027802, 12.0], [115.003601, 11.0], [117.0196, 42.0], [129.019501, 37.0], [136.040497, 13.0], [156.013107, 56.0], [162.056198, 634.0], [163.058594, 13.0], [164.072006, 15.0], [175.024902, 368.0], [187.007507, 42.0], [200.002502, 202.0], [250.016998, 12.0], [272.023499, 274.0], [294.006012, 37.0], [338.088287, 605.0], [339.092804, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 72.0216 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_X:scan:1511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329646", "EXTRACTSCAN": "8107", "SCANS": "8107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1790000000-5a4d5b015ddf4ff0e5e6"}, "peaks": [[60.9921, 11.0], [63.961601, 103.0], [64.969398, 97.0], [92.9953, 17.0], [112.985497, 18.0], [139.993698, 82.0], [141.001602, 436.0], [142.004807, 15.0], [164.074997, 127.0], [170.987198, 18.0], [192.989304, 13.0], [198.059402, 404.0], [199.0634, 20.0], [204.989395, 11.0], [220.9841, 24.0], [228.989594, 20.0], [231.004807, 11.0], [240.106293, 79.0], [248.995804, 14.0], [256.983887, 10.0], [266.985413, 23.0], [276.989014, 18.0], [284.0961, 999.0], [285.099091, 76.0], [292.980713, 18.0], [294.980804, 15.0], [296.999786, 19.0], [314.986603, 15.0], [316.980713, 30.0], [336.974609, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Protubonine A (delta mass: 714.3438 Da; putative annotation: N/A; putative formula: C39H54O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1070.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_GE7_01_8230:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329647", "EXTRACTSCAN": "8108", "SCANS": "8108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0809000000-d90f5b41db1a97770412"}, "peaks": [[132.045197, 74.0], [140.0728, 19.0], [144.043793, 12.0], [145.042801, 11.0], [146.058701, 33.0], [157.073807, 11.0], [160.079102, 52.0], [165.105301, 12.0], [166.083298, 19.0], [167.082596, 22.0], [169.098007, 43.0], [181.098007, 415.0], [182.097595, 13.0], [183.113205, 318.0], [184.110901, 19.0], [188.069107, 26.0], [199.085999, 13.0], [281.082703, 11.0], [310.154785, 16.0], [314.153503, 33.0], [338.152893, 15.0], [356.161987, 999.0], [357.1651, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(Diaminomethylideneamino)-2-(3,4'-dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-3,8-dihydrofuro[2,3-e]isoindole]-7'-yl)pentanoic acid (delta mass: 588.3212 Da; putative annotation: N/A; putative formula: C36H40N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1129.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_GE7_01_8230:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329648", "EXTRACTSCAN": "8109", "SCANS": "8109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000390000-29703f033a8f205aab09"}, "peaks": [[322.126801, 19.0], [455.295197, 13.0], [480.286896, 67.0], [497.313385, 340.0], [498.316711, 39.0], [499.281403, 14.0], [541.303284, 999.0], [542.307373, 181.0], [543.309082, 16.0], [582.252808, 14.0], [1083.62146, 25.0], [1084.609863, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 162.0714 Da; putative annotation: N/A; putative formula: C7H14O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-40_NEG:scan:1343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329649", "EXTRACTSCAN": "8110", "SCANS": "8110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009100000-85c393f4a173ec3ee2fb"}, "peaks": [[295.13501, 14.0], [312.135101, 19.0], [313.145386, 999.0], [331.175598, 38.0], [373.185089, 171.0], [413.214294, 43.0], [429.246399, 62.0], [431.224487, 38.0], [439.199707, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 188.0444 Da; putative annotation: N/A; putative formula: C7H12N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:8185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329650", "EXTRACTSCAN": "8111", "SCANS": "8111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3569200000-f921d7451edff84984cf"}, "peaks": [[59.013199, 85.0], [60.549, 20.0], [69.376999, 20.0], [70.728699, 22.0], [71.013298, 67.0], [77.867302, 22.0], [83.049797, 281.0], [84.874603, 26.0], [86.011902, 20.0], [89.024002, 112.0], [91.914101, 41.0], [93.674004, 26.0], [109.029404, 59.0], [112.985802, 33.0], [121.029404, 326.0], [121.827599, 20.0], [122.032898, 59.0], [125.0243, 82.0], [128.959503, 30.0], [130.791901, 28.0], [131.468796, 22.0], [142.888702, 24.0], [147.045105, 119.0], [153.018906, 25.0], [160.887207, 27.0], [162.893204, 22.0], [169.014206, 145.0], [174.446503, 23.0], [179.071106, 94.0], [191.9673, 25.0], [195.786499, 23.0], [201.055695, 29.0], [205.086807, 868.0], [206.089996, 288.0], [211.202698, 25.0], [213.054993, 38.0], [233.939697, 25.0], [263.586212, 24.0], [278.400787, 26.0], [300.999115, 68.0], [327.123505, 999.0], [328.126801, 600.0], [329.130188, 93.0], [335.057098, 28.0], [347.149597, 56.0], [368.879089, 24.0], [477.176086, 114.0], [478.178986, 62.0], [479.191895, 313.0], [480.195404, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 226.0688 Da; putative annotation: N/A; putative formula: C7H14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:8086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329651", "EXTRACTSCAN": "8112", "SCANS": "8112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-7940000000-88918aa6c51ee71e9855"}, "peaks": [[51.109901, 79.0], [51.347198, 92.0], [53.267601, 78.0], [57.698002, 98.0], [59.013199, 408.0], [60.1558, 89.0], [67.076599, 91.0], [71.013397, 464.0], [79.873199, 90.0], [83.050003, 251.0], [89.024101, 710.0], [94.154297, 99.0], [96.175201, 114.0], [97.476303, 99.0], [101.024399, 306.0], [110.758698, 93.0], [112.985703, 498.0], [113.024498, 314.0], [119.035103, 239.0], [143.034805, 140.0], [155.346405, 101.0], [179.055893, 195.0], [187.166702, 104.0], [189.091904, 931.0], [190.095001, 128.0], [191.959, 108.0], [248.960205, 112.0], [263.013306, 117.0], [274.77179, 121.0], [295.133911, 999.0], [296.136993, 230.0], [356.612091, 121.0], [458.71051, 117.0], [499.990204, 120.0], [509.414215, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 60.0223 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:3414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329652", "EXTRACTSCAN": "8113", "SCANS": "8113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9400000000-62820f85f93c683959fb"}, "peaks": [[44.998699, 140.0], [51.039501, 47.0], [55.018799, 93.0], [57.032101, 233.0], [58.835602, 40.0], [59.0103, 272.0], [60.868698, 40.0], [71.0158, 93.0], [72.010597, 40.0], [73.0242, 93.0], [74.935303, 40.0], [77.038696, 40.0], [82.005997, 40.0], [83.011902, 40.0], [84.020103, 93.0], [85.029198, 999.0], [86.050797, 40.0], [86.505096, 40.0], [86.830902, 40.0], [87.007797, 47.0], [87.9608, 40.0], [89.022301, 47.0], [92.046997, 40.0], [95.016701, 140.0], [96.214996, 40.0], [99.011398, 40.0], [103.002701, 40.0], [113.021103, 492.0], [121.036697, 40.0], [122.0438, 40.0], [125.001999, 40.0], [127.040398, 40.0], [128.049805, 40.0], [130.066193, 47.0], [131.037704, 40.0], [131.970901, 40.0], [133.032104, 40.0], [135.031693, 40.0], [142.9944, 40.0], [144.039902, 93.0], [145.052002, 40.0], [146.059097, 40.0], [147.015198, 40.0], [150.093307, 40.0], [159.031097, 40.0], [168.982803, 47.0], [174.047806, 47.0], [177.083099, 40.0], [187.963196, 40.0], [207.139603, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hydroferulic acid (delta mass: 59.9583 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:2227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329653", "EXTRACTSCAN": "8114", "SCANS": "8114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-d1cb1b7c99cd762f1013"}, "peaks": [[41.0005, 11.0], [41.995399, 11.0], [59.009998, 55.0], [61.9841, 137.0], [67.012604, 11.0], [71.008598, 11.0], [75.003304, 11.0], [83.047798, 11.0], [83.982803, 11.0], [89.022499, 11.0], [91.048103, 11.0], [93.031502, 22.0], [108.006203, 11.0], [109.026703, 11.0], [110.003197, 11.0], [117.0569, 11.0], [119.043503, 93.0], [121.0252, 79.0], [122.032204, 11.0], [123.07, 22.0], [124.016602, 22.0], [125.006104, 11.0], [134.043396, 11.0], [135.042694, 165.0], [135.6362, 22.0], [136.0457, 999.0], [136.741592, 11.0], [137.022797, 11.0], [139.747299, 11.0], [142.997406, 11.0], [149.054993, 33.0], [151.065796, 183.0], [154.958099, 11.0], [161.057907, 11.0], [162.026093, 11.0], [163.097595, 11.0], [165.016495, 11.0], [167.072006, 11.0], [168.036102, 22.0], [173.1241, 11.0], [177.046005, 11.0], [183.998306, 11.0], [193.051697, 11.0], [195.068298, 327.0], [207.031403, 11.0], [209.149994, 11.0], [237.220093, 11.0], [255.234406, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100544 D-Arabinose-5-phosphate|Ara-5P|D-Arabinose 5-phosphate (delta mass: 132.0331 Da; putative annotation: N/A; putative formula: H4N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_66:scan:321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329654", "EXTRACTSCAN": "8115", "SCANS": "8115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9153000000-55e7cd86dac51cd41bce"}, "peaks": [[59.013302, 191.0], [65.652, 23.0], [71.013298, 116.0], [79.956802, 40.0], [80.964401, 62.0], [87.008499, 61.0], [89.024101, 51.0], [93.338501, 18.0], [96.959602, 999.0], [99.008499, 31.0], [101.023804, 40.0], [110.975403, 35.0], [113.0233, 43.0], [138.969803, 68.0], [146.453598, 39.0], [146.475006, 52.0], [146.485001, 29.0], [150.9702, 35.0], [210.991898, 802.0], [211.014999, 34.0], [229.001007, 35.0], [262.952698, 20.0], [271.013702, 127.0], [301.024414, 468.0], [361.046692, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 317.0934 Da; putative annotation: N/A; putative formula: C13H19NO6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_K:scan:860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329655", "EXTRACTSCAN": "8116", "SCANS": "8116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p7-8901200000-bf1ef4a0c03f1ec10eae"}, "peaks": [[51.150299, 21.0], [57.033798, 42.0], [59.013302, 285.0], [63.9617, 31.0], [64.148697, 28.0], [71.013496, 348.0], [72.9925, 54.0], [75.0084, 365.0], [75.842201, 29.0], [85.024597, 35.0], [85.029198, 770.0], [86.617599, 26.0], [87.0084, 171.0], [89.0242, 65.0], [93.0345, 47.0], [95.013802, 53.0], [99.008598, 120.0], [106.7565, 35.0], [113.024399, 698.0], [117.019798, 38.0], [122.641899, 34.0], [134.096497, 31.0], [137.024597, 135.0], [141.001694, 524.0], [152.697205, 32.0], [167.060104, 28.0], [175.024704, 33.0], [185.119003, 40.0], [191.572403, 30.0], [197.026398, 29.0], [198.059494, 999.0], [242.050995, 52.0], [288.7229, 28.0], [300.668213, 28.0], [316.087402, 353.0], [329.391113, 35.0], [474.109711, 43.0], [492.117004, 688.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 278.0999 Da; putative annotation: N/A; putative formula: C11H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:2426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329656", "EXTRACTSCAN": "8117", "SCANS": "8117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2900300000-11aa2d819cedae0a45ac"}, "peaks": [[55.333099, 11.0], [57.033901, 35.0], [59.013401, 14.0], [65.002602, 69.0], [69.408501, 16.0], [69.460503, 14.0], [71.013496, 44.0], [74.7761, 14.0], [81.034203, 37.0], [83.013496, 160.0], [83.136398, 13.0], [85.029404, 23.0], [89.0243, 43.0], [93.034401, 19.0], [95.013603, 19.0], [101.024696, 14.0], [107.013702, 172.0], [108.021797, 73.0], [109.029701, 42.0], [119.533997, 13.0], [121.029297, 19.0], [123.008797, 15.0], [123.045097, 16.0], [124.016502, 38.0], [125.024399, 483.0], [125.033401, 24.0], [131.013702, 17.0], [133.029694, 40.0], [133.0513, 44.0], [135.045197, 30.0], [137.0242, 23.0], [144.420898, 15.0], [149.024902, 28.0], [151.003601, 803.0], [151.040802, 16.0], [152.011597, 34.0], [153.019699, 62.0], [161.024597, 68.0], [168.006805, 30.0], [169.014008, 157.0], [175.003998, 36.0], [193.014893, 46.0], [206.194199, 17.0], [212.103104, 15.0], [229.128296, 15.0], [284.033295, 39.0], [285.041107, 41.0], [393.661499, 15.0], [440.4664, 16.0], [447.114899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin B2 (delta mass: 32.0271 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329657", "EXTRACTSCAN": "8118", "SCANS": "8118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0559000000-8187082a59ff55376d6a"}, "peaks": [[83.049797, 17.0], [109.066002, 139.0], [111.081902, 17.0], [113.097397, 193.0], [115.0765, 23.0], [121.066101, 32.0], [123.081902, 26.0], [135.081894, 30.0], [137.097305, 61.0], [161.0979, 17.0], [163.113297, 165.0], [173.0979, 16.0], [175.113098, 288.0], [177.129593, 15.0], [185.118698, 27.0], [187.112793, 19.0], [189.128799, 149.0], [191.144302, 79.0], [204.115799, 94.0], [205.124298, 33.0], [206.131805, 52.0], [207.102997, 102.0], [209.118698, 45.0], [217.123901, 45.0], [217.1604, 18.0], [219.103195, 32.0], [221.118896, 36.0], [223.098495, 22.0], [233.118301, 51.0], [235.134399, 267.0], [235.170502, 17.0], [237.150101, 63.0], [249.150299, 18.0], [265.145203, 163.0], [271.206909, 127.0], [277.182007, 15.0], [277.217407, 24.0], [289.218903, 24.0], [297.18631, 22.0], [303.196411, 21.0], [315.197205, 316.0], [321.172913, 17.0], [321.207611, 82.0], [333.208099, 999.0], [347.185791, 33.0], [347.2229, 144.0], [365.123108, 21.0], [365.159485, 52.0], [365.196899, 203.0], [365.235687, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 242.0896 Da; putative annotation: N/A; putative formula: C12H19OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0297_2:scan:1348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329658", "EXTRACTSCAN": "8119", "SCANS": "8119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-c2b003f383f886ea2b7d"}, "peaks": [[51.016102, 12.0], [61.987099, 13.0], [116.0495, 20.0], [129.018097, 13.0], [142.065506, 10.0], [158.060196, 69.0], [186.055405, 43.0], [204.065994, 999.0], [205.069702, 36.0], [212.304199, 25.0], [302.718292, 21.0], [422.9328, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Corilagin (delta mass: 182.022 Da; putative annotation: N/A; putative formula: C3H3N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:7998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329659", "EXTRACTSCAN": "8120", "SCANS": "8120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4j-4964100000-fd8bb03116d4801d761d"}, "peaks": [[52.748501, 97.0], [55.504601, 95.0], [58.0616, 98.0], [68.129501, 96.0], [72.062401, 98.0], [77.717903, 111.0], [78.250603, 109.0], [78.315804, 108.0], [82.705498, 107.0], [86.888802, 112.0], [88.353104, 110.0], [91.912102, 182.0], [91.9151, 248.0], [116.298897, 113.0], [118.407501, 119.0], [119.050102, 318.0], [123.008797, 428.0], [125.024498, 264.0], [151.003601, 404.0], [161.061493, 129.0], [165.019608, 118.0], [166.998398, 193.0], [169.013901, 603.0], [172.1978, 113.0], [185.123703, 112.0], [199.024704, 617.0], [228.006302, 128.0], [245.010498, 156.0], [247.024597, 288.0], [249.040497, 150.0], [257.009094, 157.0], [261.004211, 139.0], [262.008087, 115.0], [273.003693, 375.0], [274.007812, 152.0], [275.019287, 303.0], [282.343201, 116.0], [285.003113, 149.0], [286.005493, 117.0], [298.983185, 178.0], [299.988708, 124.0], [300.99881, 999.0], [302.002289, 153.0], [305.030487, 256.0], [343.805908, 113.0], [362.263885, 118.0], [433.425507, 122.0], [457.286804, 145.0], [469.749786, 128.0], [650.727112, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 255.0873 Da; putative annotation: N/A; putative formula: C8H18NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:3030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329660", "EXTRACTSCAN": "8121", "SCANS": "8121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7967640000-974d012e0d6d5424581a"}, "peaks": [[69.673302, 15.0], [78.957603, 999.0], [84.414597, 15.0], [88.038902, 25.0], [89.0131, 14.0], [92.409302, 16.0], [96.9683, 239.0], [101.1689, 17.0], [115.514099, 17.0], [132.029007, 224.0], [134.045898, 396.0], [137.939804, 24.0], [153.804596, 20.0], [158.924393, 587.0], [174.979797, 134.0], [174.993103, 19.0], [176.934692, 27.0], [182.615295, 18.0], [192.990204, 100.0], [211.001007, 122.0], [224.054092, 17.0], [245.693405, 18.0], [272.957397, 956.0], [328.045105, 938.0], [329.049194, 41.0], [346.056, 388.0], [375.494995, 21.0], [408.011688, 592.0], [426.022888, 428.0], [427.028503, 26.0], [492.214294, 19.0], [520.916016, 20.0], [540.054382, 715.0], [541.059021, 38.0], [770.413208, 24.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 120.0424 Da; putative annotation: N/A; putative formula: C4H8O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329661", "EXTRACTSCAN": "8122", "SCANS": "8122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w39-5950000000-ca8014f093c84f1e51a5"}, "peaks": [[55.017601, 28.0], [57.033199, 30.0], [59.012501, 181.0], [68.319397, 34.0], [68.323196, 28.0], [71.012497, 257.0], [72.991798, 73.0], [73.028099, 132.0], [75.0075, 77.0], [79.955902, 35.0], [80.963997, 56.0], [81.033203, 36.0], [83.012398, 100.0], [85.028198, 228.0], [87.007202, 136.0], [89.023201, 103.0], [94.028801, 33.0], [95.012398, 28.0], [96.913597, 34.0], [97.028297, 39.0], [99.0075, 49.0], [99.044098, 69.0], [99.924698, 32.0], [101.023201, 999.0], [101.0299, 32.0], [103.002296, 40.0], [105.018097, 48.0], [111.044098, 35.0], [113.023201, 282.0], [115.038902, 127.0], [116.927399, 38.0], [119.033897, 103.0], [125.023499, 33.0], [127.039001, 242.0], [131.033798, 118.0], [139.039001, 38.0], [142.026596, 39.0], [143.033798, 170.0], [145.049896, 37.0], [149.044495, 34.0], [157.050003, 63.0], [161.044495, 235.0], [195.050797, 35.0], [219.030304, 27.0], [235.082108, 730.0], [235.105896, 31.0], [263.076996, 51.0], [281.038513, 92.0], [281.088013, 703.0], [281.115814, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: biotin|5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (delta mass: 544.1658 Da; putative annotation: N/A; putative formula: C24H29N6O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_08:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329662", "EXTRACTSCAN": "8123", "SCANS": "8123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1690070200-5615807e94d0f6cfd5cb"}, "peaks": [[60.344299, 59.0], [68.049004, 11.0], [74.0056, 25.0], [87.4664, 16.0], [89.924103, 11.0], [90.932297, 61.0], [96.938904, 15.0], [99.932297, 12.0], [104.930099, 30.0], [105.901703, 12.0], [106.909401, 51.0], [106.926903, 10.0], [115.909698, 41.0], [115.927299, 21.0], [116.917603, 57.0], [121.8965, 17.0], [122.096298, 25.0], [122.904503, 82.0], [125.935898, 13.0], [131.904907, 95.0], [131.941101, 11.0], [132.912796, 27.0], [136.919998, 11.0], [139.057297, 14.0], [156.084198, 29.0], [165.101898, 23.0], [166.086502, 102.0], [171.973206, 15.0], [181.957306, 21.0], [183.9729, 39.0], [185.9888, 30.0], [195.059097, 11.0], [199.090302, 24.0], [200.074707, 148.0], [209.092896, 12.0], [212.963303, 20.0], [243.080795, 682.0], [252.994705, 19.0], [255.010696, 140.0], [271.006195, 11.0], [299.000793, 116.0], [317.011292, 93.0], [335.022186, 20.0], [543.089172, 999.0], [787.177124, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 826.2642 Da; putative annotation: N/A; putative formula: C42H46N6O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B6:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329663", "EXTRACTSCAN": "8124", "SCANS": "8124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4911000000-7a5986d21f491e715fbd"}, "peaks": [[60.4743, 118.0], [71.013901, 650.0], [72.993599, 230.0], [73.0299, 430.0], [78.530502, 119.0], [78.959602, 161.0], [83.014198, 185.0], [85.0299, 416.0], [87.0093, 440.0], [89.024803, 245.0], [97.029999, 313.0], [99.009697, 132.0], [100.040802, 185.0], [101.024902, 779.0], [103.004799, 125.0], [112.041, 224.0], [113.025002, 905.0], [115.004997, 133.0], [115.040901, 183.0], [119.035896, 143.0], [125.025002, 302.0], [127.040398, 177.0], [128.035797, 152.0], [129.020004, 180.0], [131.036102, 293.0], [142.051895, 143.0], [143.035706, 357.0], [151.892593, 127.0], [161.046204, 999.0], [173.047806, 181.0], [179.056595, 526.0], [183.080597, 132.0], [187.964905, 129.0], [221.066193, 218.0], [227.953003, 140.0], [237.337799, 122.0], [252.335999, 119.0], [263.078888, 250.0], [323.099487, 201.0], [341.111115, 177.0], [342.087891, 126.0], [383.120087, 290.0], [425.127899, 160.0], [503.171112, 122.0], [545.178528, 237.0], [587.180176, 289.0], [647.206482, 358.0], [707.231689, 376.0], [987.343628, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 346.217 Da; putative annotation: N/A; putative formula: C20H31N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC10:scan:609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329664", "EXTRACTSCAN": "8125", "SCANS": "8125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-7900040000-582e5edade1422acbaa6"}, "peaks": [[53.380901, 22.0], [56.753399, 26.0], [59.012199, 382.0], [59.915699, 21.0], [59.9184, 35.0], [66.692596, 27.0], [68.994003, 26.0], [69.825302, 23.0], [71.012199, 196.0], [72.991501, 439.0], [73.027901, 57.0], [75.007301, 27.0], [82.596397, 26.0], [85.028, 176.0], [85.763702, 25.0], [87.007301, 46.0], [89.022797, 126.0], [91.902397, 37.0], [91.907501, 57.0], [99.007103, 33.0], [100.311401, 28.0], [100.932098, 31.0], [101.022598, 96.0], [103.002197, 121.0], [112.9842, 126.0], [113.022903, 523.0], [115.919403, 114.0], [130.322403, 25.0], [131.033798, 90.0], [133.012405, 39.0], [143.106598, 177.0], [152.961502, 24.0], [158.974594, 53.0], [160.841599, 29.0], [162.837601, 102.0], [175.023605, 32.0], [193.034805, 623.0], [261.616211, 29.0], [539.249878, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 158.9972 Da; putative annotation: N/A; putative formula: CHN7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep2:scan:671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329665", "EXTRACTSCAN": "8126", "SCANS": "8126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3920000000-d4f7d4eb47b8272e7653"}, "peaks": [[55.017899, 38.0], [57.0336, 32.0], [58.028801, 46.0], [59.012798, 354.0], [71.012802, 146.0], [72.992203, 53.0], [73.028603, 44.0], [82.028801, 51.0], [83.012901, 95.0], [85.028503, 116.0], [86.023697, 31.0], [87.007896, 75.0], [89.023499, 69.0], [96.959, 40.0], [97.028702, 36.0], [100.039398, 999.0], [101.023399, 188.0], [101.042999, 45.0], [109.028603, 38.0], [110.023804, 39.0], [112.039497, 758.0], [113.023598, 90.0], [113.0429, 38.0], [114.055099, 28.0], [119.034103, 97.0], [124.039803, 60.0], [128.0345, 213.0], [129.018402, 31.0], [142.0504, 76.0], [147.0811, 34.0], [154.050507, 77.0], [164.071899, 29.0], [176.279602, 34.0], [177.076706, 49.0], [187.076508, 33.0], [187.112198, 43.0], [189.092194, 39.0], [202.062302, 36.0], [202.072006, 449.0], [203.075302, 42.0], [205.086807, 36.0], [206.118698, 31.0], [211.022995, 42.0], [231.102203, 32.0], [249.113297, 44.0], [293.101288, 30.0], [303.497986, 34.0], [337.13031, 34.0], [338.089813, 31.0], [363.072388, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 618.3652 Da; putative annotation: N/A; putative formula: C34H50N8O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:3778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329666", "EXTRACTSCAN": "8127", "SCANS": "8127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9522000000-76b03a587595002d9abe"}, "peaks": [[55.986198, 130.0], [56.312901, 123.0], [58.241798, 138.0], [59.012798, 535.0], [60.858501, 130.0], [62.738602, 124.0], [63.6185, 127.0], [68.044502, 138.0], [69.033501, 645.0], [69.056, 132.0], [71.012802, 423.0], [73.739098, 132.0], [74.134804, 142.0], [74.2174, 132.0], [74.254204, 140.0], [74.473297, 123.0], [78.248299, 140.0], [80.963997, 283.0], [87.007896, 150.0], [87.044098, 179.0], [89.0233, 663.0], [91.942802, 137.0], [93.882103, 153.0], [101.0233, 559.0], [112.984497, 197.0], [113.023399, 562.0], [116.365501, 190.0], [127.1735, 137.0], [129.881897, 134.0], [131.034195, 928.0], [139.3983, 129.0], [141.937805, 141.0], [142.007706, 138.0], [151.988007, 163.0], [235.082306, 215.0], [255.233307, 999.0], [256.235901, 230.0], [266.701111, 130.0], [303.494812, 219.0], [303.512787, 246.0], [305.459503, 153.0], [312.644714, 131.0], [369.382294, 144.0], [371.424286, 138.0], [383.544403, 149.0], [397.135101, 332.0], [415.146606, 160.0], [540.234802, 136.0], [549.573608, 125.0], [767.405884, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pheophorbide a (delta mass: 302.225 Da; putative annotation: N/A; putative formula: C20H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "893.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:13361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329667", "EXTRACTSCAN": "8128", "SCANS": "8128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000090000-65b0d6dc584e73764ffd"}, "peaks": [[515.244507, 303.0], [516.247375, 39.0], [559.234375, 155.0], [560.235596, 17.0], [591.26062, 999.0], [592.263489, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 336.1938 Da; putative annotation: N/A; putative formula: C19H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:3438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329668", "EXTRACTSCAN": "8129", "SCANS": "8129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lz9-8940000000-f367880c9b3246af2c01"}, "peaks": [[57.0336, 291.0], [59.012798, 999.0], [69.033501, 40.0], [71.012802, 469.0], [73.028603, 88.0], [81.0336, 200.0], [83.049202, 988.0], [85.028503, 94.0], [87.007896, 48.0], [89.023399, 507.0], [93.069901, 41.0], [95.049202, 159.0], [97.028297, 34.0], [97.065002, 126.0], [99.080498, 62.0], [101.023399, 630.0], [107.085503, 63.0], [109.064903, 79.0], [111.044197, 113.0], [113.023598, 224.0], [119.034203, 113.0], [119.085899, 87.0], [121.064697, 61.0], [121.101402, 151.0], [123.080597, 91.0], [125.059998, 60.0], [129.054703, 306.0], [133.101395, 846.0], [135.080399, 73.0], [143.033798, 54.0], [143.070694, 82.0], [147.117203, 50.0], [149.096603, 68.0], [155.070206, 54.0], [159.079697, 130.0], [161.044601, 233.0], [163.112106, 556.0], [179.055496, 67.0], [189.128601, 38.0], [199.148895, 96.0], [201.164505, 255.0], [211.0345, 34.0], [217.1595, 394.0], [243.139404, 137.0], [245.1539, 223.0], [253.093307, 555.0], [261.150085, 437.0], [279.160187, 110.0], [303.140503, 49.0], [515.136108, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxy-4-hydroxyphenylglycol sulfate (delta mass: 182.0444 Da; putative annotation: N/A; putative formula: C6H6N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_57_T10_NEG:scan:3580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329669", "EXTRACTSCAN": "8130", "SCANS": "8130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-1920000000-b1fdf9a591b2182522a5"}, "peaks": [[79.955101, 25.0], [79.955803, 81.0], [79.956497, 141.0], [79.957199, 179.0], [79.957901, 136.0], [79.958504, 78.0], [79.959198, 25.0], [93.032303, 28.0], [93.033096, 72.0], [93.033997, 120.0], [93.034798, 138.0], [93.035698, 96.0], [93.036499, 51.0], [96.958801, 22.0], [96.959702, 29.0], [96.960701, 27.0], [121.024696, 49.0], [121.026001, 224.0], [121.027298, 546.0], [121.028503, 893.0], [121.0298, 999.0], [121.030998, 691.0], [121.032303, 369.0], [121.0336, 118.0], [121.034798, 41.0], [121.036102, 22.0], [150.025696, 51.0], [150.027496, 217.0], [150.029205, 517.0], [150.031006, 842.0], [150.0327, 935.0], [150.034393, 644.0], [150.036194, 342.0], [150.037903, 107.0], [150.039703, 35.0], [165.049393, 22.0], [165.051407, 84.0], [165.053406, 152.0], [165.055405, 208.0], [165.057404, 171.0], [165.059402, 101.0], [165.061401, 38.0], [263.008698, 39.0], [263.012787, 156.0], [263.016815, 340.0], [263.020813, 538.0], [263.024902, 556.0], [263.028992, 365.0], [263.03299, 181.0], [263.036987, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4,2',4',6'-Pentahydroxychalcone (delta mass: 612.168 Da; putative annotation: N/A; putative formula: C32H28N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_RC4_01_3162:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329670", "EXTRACTSCAN": "8131", "SCANS": "8131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0980100000-551e02065c30e4b50656"}, "peaks": [[107.013802, 34.0], [108.015999, 13.0], [135.045303, 298.0], [151.003403, 638.0], [152.006195, 23.0], [157.819305, 11.0], [161.024094, 25.0], [165.014801, 10.0], [169.013306, 18.0], [175.001205, 92.0], [189.014694, 10.0], [193.014603, 23.0], [205.014999, 24.0], [225.061005, 14.0], [255.294693, 20.0], [286.045013, 14.0], [287.056305, 999.0], [288.060791, 41.0], [293.047302, 11.0], [313.047485, 53.0], [375.103394, 13.0], [449.107208, 149.0], [450.117096, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 89.9945 Da; putative annotation: N/A; putative formula: C2H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329671", "EXTRACTSCAN": "8132", "SCANS": "8132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9440100000-a754e45dc21bd658ab39"}, "peaks": [[50.8428, 24.0], [51.245899, 27.0], [51.387402, 24.0], [51.484901, 27.0], [51.733601, 21.0], [56.298801, 25.0], [56.610199, 23.0], [59.0135, 66.0], [60.992802, 70.0], [71.013603, 43.0], [73.029404, 64.0], [76.334999, 28.0], [79.536102, 28.0], [88.9879, 999.0], [89.0242, 351.0], [97.029404, 86.0], [98.563499, 30.0], [101.024399, 387.0], [113.399597, 30.0], [115.039497, 44.0], [119.034698, 81.0], [128.664307, 31.0], [129.575195, 31.0], [143.034805, 95.0], [161.0457, 200.0], [163.061401, 96.0], [171.936005, 36.0], [184.509903, 32.0], [201.272293, 34.0], [205.071701, 666.0], [247.082306, 183.0], [325.114594, 78.0], [367.122803, 68.0], [409.136414, 259.0], [409.815796, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 292.1312 Da; putative annotation: N/A; putative formula: C16H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329672", "EXTRACTSCAN": "8133", "SCANS": "8133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2920000000-d7b870b83650dbd05cfc"}, "peaks": [[59.0135, 139.0], [64.422401, 32.0], [68.998001, 35.0], [71.013603, 73.0], [75.008598, 58.0], [85.029404, 308.0], [87.008598, 32.0], [88.420097, 32.0], [92.065697, 41.0], [95.013603, 119.0], [99.008598, 120.0], [103.003799, 89.0], [113.0243, 999.0], [115.004303, 47.0], [117.019402, 72.0], [119.050003, 42.0], [121.029404, 810.0], [121.037804, 66.0], [129.019699, 44.0], [139.015106, 35.0], [143.107697, 907.0], [164.036407, 40.0], [175.024094, 260.0], [206.290894, 36.0], [228.519104, 33.0], [229.733398, 32.0], [291.123688, 892.0], [464.263214, 39.0], [467.263702, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CELLOBIOSE (delta mass: 215.1269 Da; putative annotation: N/A; putative formula: C9H17N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:3525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329673", "EXTRACTSCAN": "8134", "SCANS": "8134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-5d290c3be86a5ed356d1"}, "peaks": [[56.9744, 32.0], [59.013401, 93.0], [69.688599, 38.0], [71.013603, 133.0], [73.029297, 186.0], [77.469704, 43.0], [78.870697, 44.0], [83.013603, 76.0], [86.406799, 36.0], [89.024399, 374.0], [97.029297, 215.0], [101.0243, 695.0], [111.820396, 53.0], [113.024597, 128.0], [115.039497, 59.0], [119.034698, 88.0], [125.0243, 42.0], [143.034607, 249.0], [161.045395, 999.0], [179.055801, 623.0], [214.119705, 507.0], [216.770599, 44.0], [221.067001, 51.0], [378.400085, 48.0], [394.0867, 56.0], [556.345215, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 192.0277 Da; putative annotation: N/A; putative formula: C7H12O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D132_NEG:scan:677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329674", "EXTRACTSCAN": "8135", "SCANS": "8135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-ab3954336ed0ffc4375a"}, "peaks": [[71.013199, 29.0], [81.034103, 68.0], [82.029404, 319.0], [83.013397, 11.0], [84.044899, 22.0], [85.029099, 46.0], [92.050201, 48.0], [93.033798, 20.0], [94.029503, 92.0], [95.013298, 11.0], [98.0606, 17.0], [99.0084, 134.0], [107.037102, 19.0], [108.045097, 774.0], [109.0289, 23.0], [110.0243, 20.0], [110.060699, 49.0], [111.008102, 35.0], [111.044701, 16.0], [112.040001, 233.0], [112.987602, 116.0], [124.040001, 77.0], [126.055901, 42.0], [129.0186, 20.0], [134.0242, 11.0], [135.163406, 11.0], [136.039902, 999.0], [142.998093, 311.0], [154.050201, 15.0], [155.027603, 16.0], [173.008606, 111.0], [187.132996, 43.0], [198.040298, 210.0], [249.069901, 68.0], [319.676788, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(4-Aminobenzoyl)-L-glutamic acid (delta mass: 57.96 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_F_NEG:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329675", "EXTRACTSCAN": "8136", "SCANS": "8136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0390000000-4e84b5f22bc9430b9eab"}, "peaks": [[53.924099, 21.0], [59.014198, 21.0], [60.7052, 22.0], [65.5709, 22.0], [73.9767, 22.0], [92.051201, 44.0], [103.055099, 20.0], [117.7724, 20.0], [128.035904, 55.0], [135.057297, 88.0], [135.080093, 25.0], [136.040802, 316.0], [160.843201, 31.0], [177.104202, 118.0], [203.083206, 31.0], [221.094406, 280.0], [243.076706, 28.0], [247.073898, 66.0], [265.084015, 999.0], [269.053986, 23.0], [279.039093, 29.0], [283.887695, 23.0], [286.929901, 33.0], [287.065704, 290.0], [305.020691, 48.0], [323.113098, 52.0], [323.152588, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sacubitrilat (delta mass: 383.1743 Da; putative annotation: N/A; putative formula: C23H29NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_106NEG:scan:5534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329676", "EXTRACTSCAN": "8137", "SCANS": "8137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-5149000000-989fbce57840efcfc773"}, "peaks": [[98.0252, 481.0], [99.0093, 168.0], [114.056801, 42.0], [116.036102, 29.0], [167.087906, 176.0], [221.135406, 31.0], [264.141815, 21.0], [265.125793, 226.0], [282.152405, 268.0], [364.158691, 117.0], [382.169495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 13.4926 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:4746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329677", "EXTRACTSCAN": "8138", "SCANS": "8138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0490000000-5bf3dc0d43367730a821"}, "peaks": [[59.013802, 171.0], [79.959099, 16.0], [122.036598, 54.0], [137.060196, 245.0], [138.064499, 32.0], [162.022903, 43.0], [175.021698, 16.0], [179.036606, 41.0], [180.061096, 15.0], [181.050201, 609.0], [182.052704, 96.0], [183.056, 16.0], [189.003098, 14.0], [189.060394, 16.0], [197.044601, 22.0], [203.025696, 22.0], [204.993301, 17.0], [211.060806, 17.0], [212.072601, 17.0], [217.016907, 165.0], [218.016998, 17.0], [218.993195, 30.0], [222.989594, 105.0], [225.062302, 22.0], [235.025803, 18.0], [239.002502, 21.0], [239.951401, 57.0], [244.971298, 26.0], [247.077698, 22.0], [250.147797, 28.0], [251.098404, 16.0], [253.228195, 19.0], [254.063095, 25.0], [254.973694, 48.0], [255.231705, 194.0], [256.234711, 56.0], [257.103302, 16.0], [258.991089, 57.0], [259.116913, 17.0], [260.178589, 27.0], [260.940704, 21.0], [261.006897, 999.0], [262.012085, 211.0], [262.074402, 15.0], [263.003906, 130.0], [264.006897, 22.0], [264.0383, 17.0], [269.112305, 35.0], [269.244598, 38.0], [274.981415, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 35.7585 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.881000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_3_2:scan:495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329678", "EXTRACTSCAN": "8139", "SCANS": "8139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0790000000-cbb0b45ab589e19937dc"}, "peaks": [[70.030098, 20.0], [71.049202, 62.0], [87.056, 38.0], [99.045601, 13.0], [116.076202, 22.0], [130.034103, 31.0], [146.082001, 923.0], [147.061798, 53.0], [149.060104, 16.0], [185.006699, 27.0], [217.118393, 213.0], [241.072906, 31.0], [243.136093, 31.0], [277.120789, 999.0], [312.881989, 59.0], [313.161896, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(1E,3E)-Hepta-1,3-dienyl]-2,3-dihydroxycyclopentane-1-carboxylic acid (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_25:scan:1405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329679", "EXTRACTSCAN": "8140", "SCANS": "8140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0551-1940000000-7571daa158f5adfa9189"}, "peaks": [[58.004398, 200.0], [59.012199, 88.0], [60.9916, 12.0], [72.9916, 10.0], [73.028, 42.0], [81.033203, 12.0], [95.048798, 12.0], [102.955299, 14.0], [120.056801, 19.0], [159.116806, 317.0], [165.091095, 14.0], [167.143097, 19.0], [175.112, 26.0], [177.127502, 748.0], [195.138199, 689.0], [221.118195, 12.0], [239.128494, 999.0], [307.116394, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoorientin (delta mass: 63.0161 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085520:20190429-ZJM-N-ZJM-1:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329680", "EXTRACTSCAN": "8141", "SCANS": "8141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0019800000-2025e5cde5ba8ba80e83"}, "peaks": [[285.039703, 24.0], [297.040009, 58.0], [299.056793, 50.0], [326.003693, 12.0], [327.051697, 770.0], [339.051392, 24.0], [357.06189, 264.0], [369.0625, 30.0], [393.061096, 18.0], [399.064697, 10.0], [411.077393, 12.0], [447.093414, 999.0], [464.22049, 34.0], [510.09021, 68.0], [510.210999, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 238.2288 Da; putative annotation: N/A; putative formula: C16H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:70_SUN_Heart_LIPIDS_NEG_2:scan:3403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329681", "EXTRACTSCAN": "8142", "SCANS": "8142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1190000000-4fca78e624dcc9c8716b"}, "peaks": [[78.958397, 191.0], [96.9692, 10.0], [152.995697, 114.0], [171.006393, 36.0], [255.232803, 999.0], [256.236298, 212.0], [257.239014, 16.0], [279.233185, 53.0], [283.263885, 45.0], [303.232697, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 342.147 Da; putative annotation: N/A; putative formula: C20H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:10439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329682", "EXTRACTSCAN": "8143", "SCANS": "8143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2429000000-c2c570ac95927c54f2c2"}, "peaks": [[51.2859, 36.0], [53.880699, 34.0], [58.110001, 44.0], [67.3992, 42.0], [74.070099, 42.0], [83.049797, 141.0], [86.191902, 58.0], [96.381798, 45.0], [111.447601, 45.0], [111.869301, 45.0], [118.8564, 44.0], [119.755898, 49.0], [121.029602, 128.0], [129.080704, 58.0], [131.811798, 51.0], [141.214996, 44.0], [183.248199, 49.0], [189.092194, 187.0], [203.071304, 64.0], [205.086899, 173.0], [274.433197, 44.0], [275.393585, 54.0], [290.359314, 65.0], [299.250885, 46.0], [308.7258, 49.0], [311.129089, 193.0], [327.123505, 66.0], [341.139099, 999.0], [341.15979, 58.0], [342.1427, 184.0], [463.953186, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 67.9885 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_A10_n:scan:17", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329683", "EXTRACTSCAN": "8144", "SCANS": "8144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9520000000-594eea0b5e775c3bdbb5"}, "peaks": [[52.634102, 21.0], [54.441502, 20.0], [56.0327, 26.0], [61.7677, 22.0], [63.800201, 26.0], [65.8479, 23.0], [68.996498, 25.0], [73.998596, 23.0], [78.957802, 198.0], [80.095901, 22.0], [81.522697, 27.0], [91.941902, 25.0], [94.469704, 27.0], [96.968498, 999.0], [101.498703, 27.0], [102.9478, 68.0], [138.979401, 80.0], [146.937805, 103.0], [152.346603, 33.0], [160.961502, 81.0], [168.990295, 70.0], [186.938507, 104.0], [190.927994, 57.0], [190.972397, 329.0], [197.3293, 26.0], [217.284607, 24.0], [220.9832, 42.0], [236.419098, 27.0], [254.882004, 33.0], [259.02301, 225.0], [277.743286, 32.0], [293.007996, 25.0], [326.189087, 99.0], [327.180695, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 428.2407 Da; putative annotation: N/A; putative formula: C22H36O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329684", "EXTRACTSCAN": "8145", "SCANS": "8145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9300000000-a09d9fbb5821578d1859"}, "peaks": [[53.834702, 61.0], [59.013802, 999.0], [68.241898, 61.0], [68.995796, 82.0], [71.013901, 484.0], [73.029503, 218.0], [79.502098, 57.0], [85.029503, 203.0], [89.024498, 564.0], [91.457397, 232.0], [91.463699, 344.0], [97.3675, 58.0], [99.008797, 176.0], [101.024597, 371.0], [113.024399, 147.0], [119.035004, 89.0], [131.034805, 118.0], [149.045807, 230.0], [154.848801, 69.0], [161.045898, 192.0], [173.243698, 77.0], [189.242004, 75.0], [191.055496, 81.0], [197.960007, 82.0], [219.736801, 74.0], [221.099197, 73.0], [321.990509, 84.0], [399.238586, 230.0], [404.309906, 96.0], [440.723389, 83.0], [447.264496, 95.0], [455.614807, 84.0], [531.281189, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-CARBOXALDEHYDE (delta mass: 5.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "149.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S028:scan:19350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329685", "EXTRACTSCAN": "8146", "SCANS": "8146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-9a734becef71e8d42a94"}, "peaks": [[115.041901, 34.0], [115.051697, 85.0], [116.048798, 103.0], [143.599899, 156.0], [144.045197, 999.0], [145.046097, 176.0], [146.052399, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 149.7519 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.876000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:12484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329686", "EXTRACTSCAN": "8147", "SCANS": "8147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4957000000-c0bc33de67f4e4e63afe"}, "peaks": [[57.086899, 77.0], [57.6744, 77.0], [59.013, 142.0], [61.705299, 88.0], [68.715698, 82.0], [77.761803, 110.0], [78.013397, 90.0], [83.049599, 381.0], [100.855698, 96.0], [109.029404, 138.0], [121.029198, 321.0], [124.795502, 103.0], [125.0242, 153.0], [129.100098, 96.0], [144.977402, 102.0], [147.045105, 155.0], [147.204193, 99.0], [151.003601, 93.0], [152.996002, 100.0], [169.013794, 146.0], [178.998093, 146.0], [179.071899, 130.0], [189.614304, 100.0], [205.0867, 999.0], [206.090393, 204.0], [234.820908, 106.0], [301.035797, 297.0], [303.409302, 128.0], [326.708801, 111.0], [327.124207, 829.0], [328.127106, 271.0], [431.278687, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 180.0793 Da; putative annotation: N/A; putative formula: C10H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:69:scan:3340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329687", "EXTRACTSCAN": "8148", "SCANS": "8148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0901000000-ea42d84f02255fa22d56"}, "peaks": [[83.014397, 81.0], [87.658997, 11.0], [109.030602, 56.0], [112.986702, 13.0], [125.025101, 54.0], [130.212708, 11.0], [137.024597, 118.0], [151.002899, 156.0], [153.018707, 999.0], [164.010696, 133.0], [172.122192, 12.0], [189.083893, 12.0], [209.003204, 19.0], [267.030212, 17.0], [297.078491, 59.0], [315.088501, 24.0], [333.097809, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 278.1007 Da; putative annotation: N/A; putative formula: C14H19N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329688", "EXTRACTSCAN": "8149", "SCANS": "8149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9810100000-e08df7bd77c2846ce005"}, "peaks": [[55.931999, 30.0], [59.012501, 588.0], [71.012497, 575.0], [73.028, 144.0], [75.007401, 579.0], [83.012802, 39.0], [84.529099, 37.0], [85.028099, 72.0], [87.0075, 89.0], [89.023102, 999.0], [91.929298, 41.0], [95.012604, 83.0], [95.404099, 46.0], [96.9589, 56.0], [97.028198, 76.0], [98.856796, 42.0], [101.023102, 755.0], [102.641296, 47.0], [113.0233, 428.0], [115.002403, 81.0], [117.018204, 47.0], [119.025902, 58.0], [119.033798, 429.0], [121.445503, 40.0], [125.023201, 156.0], [131.033707, 211.0], [143.034195, 170.0], [151.025299, 90.0], [161.045105, 266.0], [179.055206, 340.0], [204.847397, 43.0], [221.066803, 291.0], [237.278305, 42.0], [282.109589, 42.0], [331.139313, 42.0], [444.925995, 39.0], [457.157013, 693.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 280.1463 Da; putative annotation: N/A; putative formula: C19H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B9:scan:926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329689", "EXTRACTSCAN": "8150", "SCANS": "8150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9403200000-168a5c3e3d7925e47fca"}, "peaks": [[57.033901, 929.0], [59.0131, 450.0], [65.258598, 145.0], [69.734398, 146.0], [71.013199, 312.0], [77.628998, 168.0], [85.0075, 351.0], [89.0242, 663.0], [91.921898, 262.0], [95.532204, 150.0], [99.044502, 244.0], [100.007202, 158.0], [101.0243, 781.0], [118.707802, 175.0], [119.035202, 150.0], [119.860802, 189.0], [125.024696, 256.0], [149.060196, 187.0], [159.042404, 174.0], [263.590393, 186.0], [297.148712, 223.0], [315.161102, 999.0], [317.65921, 176.0], [334.981689, 196.0], [459.201996, 303.0], [473.339691, 171.0], [477.214111, 659.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 176.057 Da; putative annotation: N/A; putative formula: C5H4N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8368:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329690", "EXTRACTSCAN": "8151", "SCANS": "8151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uml-0903000000-2863425d2403d30eef5f"}, "peaks": [[133.685104, 219.0], [155.0327, 229.0], [170.133408, 86.0], [173.049698, 799.0], [179.032898, 608.0], [191.057404, 850.0], [217.032501, 187.0], [353.086609, 999.0], [528.263489, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 462.3731 Da; putative annotation: N/A; putative formula: C30H46N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:5216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329691", "EXTRACTSCAN": "8152", "SCANS": "8152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5900102000-d7c63a81b79fa4b3e93a"}, "peaks": [[51.264, 14.0], [57.033001, 14.0], [59.012501, 108.0], [61.986698, 11.0], [71.0121, 102.0], [72.991699, 15.0], [75.0075, 233.0], [78.957603, 55.0], [85.027901, 335.0], [87.007202, 82.0], [89.0233, 44.0], [92.6567, 21.0], [92.662598, 27.0], [95.012703, 67.0], [99.007103, 175.0], [101.023499, 13.0], [103.002502, 96.0], [113.023399, 999.0], [115.001999, 56.0], [117.017799, 136.0], [129.018097, 67.0], [139.002106, 13.0], [152.994095, 19.0], [157.012894, 66.0], [163.076096, 283.0], [171.005005, 40.0], [171.1026, 15.0], [175.024094, 234.0], [243.702896, 11.0], [251.252594, 11.0], [279.232086, 145.0], [287.14859, 10.0], [327.216187, 18.0], [461.360809, 373.0], [492.141388, 18.0], [563.50647, 15.0], [589.355896, 10.0], [619.387024, 23.0], [637.401978, 521.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 364.173 Da; putative annotation: N/A; putative formula: C14H16N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:11202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329692", "EXTRACTSCAN": "8153", "SCANS": "8153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2696000000-75a9aafc781810088c42"}, "peaks": [[52.064201, 34.0], [62.882401, 33.0], [63.012699, 30.0], [65.529503, 30.0], [73.470802, 31.0], [76.820099, 33.0], [83.049599, 243.0], [89.102203, 36.0], [99.909103, 34.0], [109.029404, 81.0], [113.024399, 49.0], [121.029404, 354.0], [122.056999, 39.0], [125.023804, 33.0], [126.529297, 31.0], [132.5979, 37.0], [135.044907, 43.0], [139.112793, 49.0], [147.045303, 166.0], [167.592697, 39.0], [169.014099, 64.0], [179.071396, 135.0], [180.767395, 33.0], [183.102493, 51.0], [201.113098, 615.0], [202.116394, 52.0], [205.0867, 793.0], [206.089996, 95.0], [225.113205, 52.0], [225.810303, 41.0], [237.992004, 38.0], [327.123596, 999.0], [328.127502, 166.0], [358.230591, 42.0], [518.770813, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 392.0871 Da; putative annotation: N/A; putative formula: C26H16O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:10288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329693", "EXTRACTSCAN": "8154", "SCANS": "8154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-6689000000-d8231bd98a9019891468"}, "peaks": [[52.442299, 40.0], [55.021702, 33.0], [56.687599, 33.0], [56.999699, 30.0], [59.013199, 94.0], [61.899502, 36.0], [62.418701, 35.0], [66.688004, 34.0], [71.0131, 51.0], [78.158798, 36.0], [78.207001, 35.0], [83.049896, 251.0], [89.024101, 100.0], [91.9142, 97.0], [96.259102, 40.0], [109.029503, 49.0], [112.570602, 39.0], [118.105103, 46.0], [121.029503, 317.0], [125.024696, 44.0], [147.044998, 116.0], [155.614197, 45.0], [169.014496, 99.0], [179.071106, 88.0], [193.050797, 86.0], [196.8452, 45.0], [205.087006, 689.0], [206.0905, 115.0], [211.134003, 299.0], [213.871094, 40.0], [235.062103, 65.0], [273.379791, 38.0], [315.825409, 46.0], [327.12381, 999.0], [328.127197, 193.0], [397.135101, 49.0], [433.910095, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 700.3505 Da; putative annotation: N/A; putative formula: C35H58O10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "879.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329694", "EXTRACTSCAN": "8155", "SCANS": "8155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z0-9610000030-e44711bcf8909aed2612"}, "peaks": [[58.629299, 140.0], [59.0131, 979.0], [69.605499, 136.0], [71.0131, 528.0], [82.516197, 139.0], [85.028999, 422.0], [89.024002, 599.0], [101.0243, 484.0], [103.699699, 144.0], [113.024399, 516.0], [115.840897, 182.0], [119.034897, 169.0], [119.492302, 146.0], [134.210205, 179.0], [137.531494, 141.0], [179.056793, 234.0], [221.0672, 346.0], [311.673889, 159.0], [662.237671, 215.0], [833.406982, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bestatin (delta mass: 330.1548 Da; putative annotation: N/A; putative formula: C14H26N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_DEP:scan:2702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329695", "EXTRACTSCAN": "8156", "SCANS": "8156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0904001000-e8a1553ee0409a6bce37"}, "peaks": [[72.008904, 14.0], [72.992996, 80.0], [86.024498, 20.0], [114.0923, 260.0], [115.055099, 25.0], [118.065903, 15.0], [127.076103, 22.0], [130.087097, 991.0], [131.050201, 64.0], [133.065796, 98.0], [142.087097, 103.0], [144.102905, 109.0], [146.060394, 15.0], [153.103104, 15.0], [158.082108, 18.0], [170.081207, 22.0], [176.071198, 14.0], [188.092896, 37.0], [246.1492, 26.0], [263.176086, 86.0], [307.165985, 999.0], [637.320496, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 32.3911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S020:scan:3602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329696", "EXTRACTSCAN": "8157", "SCANS": "8157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0109000000-5dd7e9e95bc88137e09d"}, "peaks": [[101.025497, 45.0], [113.022003, 44.0], [119.034599, 31.0], [134.036697, 42.0], [149.062103, 31.0], [161.044006, 57.0], [175.0271, 66.0], [179.053497, 104.0], [193.052994, 101.0], [196.069305, 39.0], [215.0336, 119.0], [227.102203, 42.0], [325.113708, 50.0], [341.10849, 999.0], [342.113586, 113.0], [343.115509, 31.0], [343.139008, 31.0], [367.123688, 33.0], [368.15799, 86.0], [369.083496, 469.0], [369.140411, 64.0], [370.089813, 226.0], [370.124298, 70.0], [370.151611, 32.0], [371.102692, 353.0], [371.145813, 59.0], [372.103699, 70.0], [373.081604, 113.0], [373.133209, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spiculisporic acid (delta mass: 921.0024 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1248.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_RA12_01_3158:scan:394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329697", "EXTRACTSCAN": "8158", "SCANS": "8158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-0093000000-7df4b4d2cd808ce2ab6f"}, "peaks": [[124.016098, 66.0], [145.014206, 26.0], [211.207108, 46.0], [221.193604, 65.0], [237.191193, 15.0], [239.201599, 999.0], [240.206207, 70.0], [255.197098, 215.0], [256.200806, 12.0], [265.181091, 615.0], [266.187012, 36.0], [283.190613, 351.0], [284.196503, 43.0], [327.182495, 793.0], [328.184692, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 494.1271 Da; putative annotation: N/A; putative formula: C19H26O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329698", "EXTRACTSCAN": "8159", "SCANS": "8159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fai-1905000000-03e9402b42c317778f82"}, "peaks": [[50.9342, 11.0], [57.034, 24.0], [62.131401, 11.0], [65.002701, 22.0], [81.034302, 21.0], [83.013603, 93.0], [96.942902, 11.0], [97.0299, 13.0], [107.013901, 54.0], [122.478798, 11.0], [125.024399, 561.0], [133.089996, 11.0], [136.867493, 12.0], [137.041107, 13.0], [138.695694, 15.0], [139.039597, 13.0], [149.024399, 16.0], [151.003799, 617.0], [167.034897, 15.0], [168.006607, 33.0], [169.014297, 208.0], [175.003403, 73.0], [179.820297, 14.0], [193.014603, 26.0], [211.025406, 17.0], [266.826813, 12.0], [298.575989, 12.0], [319.927094, 15.0], [331.067413, 999.0], [588.998413, 14.0], [634.676514, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methoxy-1,4-benzenediol (delta mass: 204.0633 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-3-436-3-S_IR02__285:scan:4022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329699", "EXTRACTSCAN": "8160", "SCANS": "8160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-1900000000-b6e6a72ea67d63c21127"}, "peaks": [[51.427898, 48.0], [55.4608, 65.0], [59.012402, 132.0], [83.012398, 65.0], [84.968201, 58.0], [111.008003, 70.0], [123.007401, 230.0], [124.015404, 585.0], [138.031204, 139.0], [139.038895, 999.0], [212.143906, 65.0], [260.133698, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306013 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 579.127 Da; putative annotation: N/A; putative formula: C33H26NO5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1156.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090891:PF5_ESI-R5B_MS2_ACN8-22_M1_V10_1-5_01_4309:scan:1090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329700", "EXTRACTSCAN": "8161", "SCANS": "8161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1341960000-1e72a6797b0f054d87b0"}, "peaks": [[116.642799, 76.0], [125.027, 76.0], [127.855904, 81.0], [128.536407, 67.0], [145.287903, 63.0], [146.910507, 67.0], [149.313293, 70.0], [184.874802, 74.0], [191.295807, 67.0], [192.757004, 65.0], [205.927597, 74.0], [245.043594, 89.0], [258.0672, 76.0], [286.982208, 74.0], [287.056305, 294.0], [289.072205, 344.0], [302.533386, 100.0], [328.211914, 94.0], [383.38681, 74.0], [397.912506, 65.0], [400.566711, 67.0], [407.076111, 364.0], [408.084991, 126.0], [425.088501, 919.0], [426.088409, 142.0], [427.088898, 111.0], [449.446899, 74.0], [451.098999, 159.0], [464.566193, 76.0], [485.823914, 76.0], [503.06839, 65.0], [518.503784, 72.0], [576.888123, 68.0], [577.134399, 999.0], [578.136414, 205.0], [579.145508, 70.0], [586.819275, 67.0], [642.415405, 74.0], [672.605225, 65.0], [700.07489, 74.0], [731.441223, 78.0], [753.617798, 63.0], [875.251526, 122.0], [944.231689, 65.0], [960.599609, 74.0], [1020.886902, 72.0], [1041.715332, 89.0], [1048.200439, 76.0], [1050.865112, 63.0], [1071.016968, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 164.6711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000787:scan:2637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329701", "EXTRACTSCAN": "8162", "SCANS": "8162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-7579000000-2acbcbe8c56113cecc59"}, "peaks": [[51.134899, 12.0], [58.633301, 11.0], [59.010899, 20.0], [59.012501, 438.0], [59.888699, 11.0], [65.761398, 24.0], [65.763, 209.0], [71.012299, 82.0], [77.523399, 12.0], [89.022903, 222.0], [94.923798, 74.0], [101.023102, 77.0], [102.724297, 12.0], [104.372299, 11.0], [107.4412, 12.0], [113.022697, 67.0], [116.970901, 54.0], [118.968201, 12.0], [119.033501, 84.0], [133.503601, 11.0], [140.010498, 17.0], [141.015198, 12.0], [149.044495, 12.0], [161.0448, 69.0], [177.0914, 66.0], [179.054703, 250.0], [180.058701, 14.0], [196.037094, 12.0], [219.215698, 11.0], [223.018799, 11.0], [242.175797, 45.0], [255.231796, 15.0], [267.232391, 114.0], [277.218201, 21.0], [279.232086, 57.0], [281.247986, 756.0], [283.265106, 15.0], [309.278595, 25.0], [341.108398, 999.0], [341.221588, 47.0], [342.111603, 159.0], [343.411285, 12.0], [363.091492, 86.0], [398.268707, 11.0], [407.078186, 13.0], [445.092712, 16.0], [445.368896, 64.0], [505.331085, 23.0], [505.368805, 16.0], [505.498199, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 323.0388 Da; putative annotation: N/A; putative formula: C12H9N3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_113NEG:scan:3527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329702", "EXTRACTSCAN": "8163", "SCANS": "8163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4920100000-11995c82523e68112786"}, "peaks": [[63.760399, 24.0], [71.014, 73.0], [75.008904, 54.0], [75.096901, 27.0], [85.030098, 393.0], [87.009201, 34.0], [95.014603, 240.0], [99.009499, 171.0], [100.189697, 24.0], [102.886803, 24.0], [103.004204, 45.0], [103.955597, 28.0], [113.007599, 359.0], [113.025299, 999.0], [115.004402, 38.0], [125.007599, 218.0], [129.020096, 31.0], [152.028305, 41.0], [167.672607, 26.0], [170.413696, 31.0], [175.026596, 226.0], [219.261597, 27.0], [221.380798, 29.0], [268.949585, 22.0], [276.568115, 26.0], [278.043793, 513.0], [285.080811, 26.0], [454.078003, 174.0], [498.067505, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 42.9945 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:fumigatus+Cu_deltacrmA_neg:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329703", "EXTRACTSCAN": "8164", "SCANS": "8164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-1900000000-850f052ec0173a1e033b"}, "peaks": [[61.986599, 104.0], [67.096603, 113.0], [96.044098, 303.0], [108.044296, 285.0], [122.023201, 206.0], [123.043503, 134.0], [124.038803, 333.0], [124.047302, 154.0], [132.044205, 287.0], [137.022705, 153.0], [144.065598, 287.0], [150.055206, 527.0], [154.485703, 116.0], [155.754196, 115.0], [167.993805, 113.0], [168.030106, 121.0], [168.065399, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Docosahexaenoyl-1-stearoyl-sn-glycero-3-phosphoethanolamine (delta mass: 537.5132 Da; putative annotation: N/A; putative formula: C35H63N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1328.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC28_MSMS_950_2000:scan:3273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329704", "EXTRACTSCAN": "8165", "SCANS": "8165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0033000900-59621d172a9a7fae1ff1"}, "peaks": [[140.011795, 47.0], [196.038605, 27.0], [229.197006, 18.0], [283.242706, 80.0], [283.265594, 325.0], [284.271088, 34.0], [327.233307, 469.0], [328.237396, 49.0], [462.301514, 17.0], [480.309998, 81.0], [790.540588, 999.0], [791.543396, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3-hydroxybenzoate (delta mass: 192.0999 Da; putative annotation: N/A; putative formula: C8H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A7_571:scan:1916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329705", "EXTRACTSCAN": "8166", "SCANS": "8166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-09960386668e922b7efb"}, "peaks": [[92.026299, 36.0], [93.034103, 186.0], [95.013496, 27.0], [108.0215, 32.0], [136.016403, 57.0], [137.0242, 132.0], [165.055496, 999.0], [357.260101, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU096553 3-Phenoxybenzoic acid (delta mass: 145.9305 Da; putative annotation: N/A; putative formula: C3H-2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_508:scan:7704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329706", "EXTRACTSCAN": "8167", "SCANS": "8167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7920000000-de3b948702b9120e0b6a"}, "peaks": [[52.3396, 94.0], [60.4585, 86.0], [66.605698, 95.0], [91.018799, 828.0], [91.9067, 103.0], [91.911903, 121.0], [93.0345, 999.0], [94.0867, 102.0], [94.981003, 95.0], [95.013702, 112.0], [102.532303, 89.0], [103.920197, 131.0], [115.199203, 103.0], [115.920898, 107.0], [121.029701, 235.0], [130.943802, 185.0], [135.008896, 563.0], [138.9487, 179.0], [153.019302, 410.0], [168.886307, 109.0], [169.065903, 362.0], [198.969803, 885.0], [213.056, 615.0], [268.990692, 277.0], [308.483704, 115.0], [310.618011, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 128.0619 Da; putative annotation: N/A; putative formula: C4H9N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329707", "EXTRACTSCAN": "8168", "SCANS": "8168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-c93e212ec9f3ad2b0e85"}, "peaks": [[50.919899, 45.0], [53.509201, 39.0], [56.5504, 48.0], [57.044701, 60.0], [117.048302, 363.0], [120.011299, 47.0], [123.641701, 42.0], [127.050499, 72.0], [161.038193, 999.0], [183.847702, 60.0], [186.593597, 45.0], [211.034805, 64.0], [245.088898, 77.0], [289.096802, 60.0], [289.114594, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 532.166 Da; putative annotation: N/A; putative formula: C21H32N4O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096983_n:scan:144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329708", "EXTRACTSCAN": "8169", "SCANS": "8169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m0b-9822000000-ecccb6c9c5bd704ce8b0"}, "peaks": [[54.203602, 81.0], [57.629002, 100.0], [59.012402, 391.0], [70.805702, 95.0], [71.012299, 206.0], [86.697998, 118.0], [87.007301, 158.0], [89.022598, 541.0], [96.182404, 103.0], [96.958801, 999.0], [101.023102, 601.0], [113.023201, 294.0], [119.033798, 201.0], [125.023598, 109.0], [126.733704, 111.0], [131.033997, 166.0], [143.033798, 122.0], [161.044495, 260.0], [179.054993, 704.0], [191.515503, 107.0], [205.528595, 129.0], [207.050705, 252.0], [221.065796, 169.0], [264.682495, 116.0], [372.129211, 124.0], [383.120514, 437.0], [397.15509, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 545.5176 Da; putative annotation: N/A; putative formula: C36H67NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "724.574000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:3140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329709", "EXTRACTSCAN": "8170", "SCANS": "8170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9400010000-4be0b5b500c4095705d8"}, "peaks": [[50.0485, 161.0], [53.7747, 121.0], [54.4715, 119.0], [58.367699, 139.0], [58.904099, 182.0], [59.012199, 999.0], [60.804901, 154.0], [67.4645, 146.0], [71.012199, 737.0], [85.027496, 249.0], [89.022903, 850.0], [101.023003, 941.0], [109.112099, 162.0], [111.239601, 188.0], [113.022697, 305.0], [119.032898, 346.0], [283.263306, 215.0], [308.29541, 297.0], [448.513885, 223.0], [562.517578, 370.0], [566.775024, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 246.1249 Da; putative annotation: N/A; putative formula: C9H19N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329710", "EXTRACTSCAN": "8171", "SCANS": "8171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9670000000-872a6fca7c73664f520d"}, "peaks": [[57.033199, 65.0], [59.012299, 293.0], [62.510201, 54.0], [71.012299, 147.0], [75.007004, 88.0], [85.027901, 596.0], [89.022797, 99.0], [95.011803, 103.0], [99.007103, 135.0], [103.002602, 67.0], [113.022697, 527.0], [167.552597, 66.0], [175.023895, 79.0], [183.117401, 452.0], [201.127304, 205.0], [245.118103, 999.0], [262.324402, 62.0], [263.079193, 61.0], [301.708496, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 234.1102 Da; putative annotation: N/A; putative formula: C10H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:1316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329711", "EXTRACTSCAN": "8172", "SCANS": "8172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-9310300000-0c9748bfb4e6319ad6df"}, "peaks": [[55.017502, 37.0], [57.033298, 57.0], [57.4618, 34.0], [59.012501, 863.0], [67.942802, 36.0], [68.099098, 37.0], [69.922897, 122.0], [69.927101, 72.0], [71.012398, 665.0], [72.9916, 72.0], [73.028, 115.0], [83.012398, 81.0], [85.028099, 180.0], [87.007301, 46.0], [89.023102, 347.0], [96.778702, 47.0], [99.0075, 75.0], [101.023003, 436.0], [113.022903, 200.0], [119.033302, 173.0], [143.033798, 57.0], [161.044601, 204.0], [169.657898, 36.0], [178.2677, 38.0], [179.054504, 94.0], [193.965897, 39.0], [204.385101, 35.0], [251.113495, 549.0], [287.905914, 42.0], [412.822205, 147.0], [413.112488, 77.0], [413.165894, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 621.1785 Da; putative annotation: N/A; putative formula: C39H27NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "962.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-2_Neg_high:scan:291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329712", "EXTRACTSCAN": "8173", "SCANS": "8173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109000000-8c9b30bb097957f29db0"}, "peaks": [[113.023201, 33.0], [119.033203, 39.0], [119.033897, 43.0], [143.033798, 33.0], [161.043594, 34.0], [161.044693, 34.0], [178.287094, 52.0], [178.288406, 61.0], [178.289703, 43.0], [179.051193, 51.0], [179.052505, 112.0], [179.053696, 179.0], [179.054993, 192.0], [179.056305, 126.0], [179.057602, 62.0], [180.056, 34.0], [180.057297, 54.0], [180.058594, 51.0], [180.059799, 31.0], [237.0896, 35.0], [341.093811, 52.0], [341.097198, 185.0], [341.100494, 494.0], [341.103912, 827.0], [341.1073, 999.0], [341.110687, 729.0], [341.114105, 406.0], [341.117401, 125.0], [341.120789, 32.0], [342.100311, 105.0], [342.103699, 301.0], [342.107086, 509.0], [342.110504, 641.0], [342.113892, 486.0], [342.11731, 279.0], [342.120697, 90.0], [343.104492, 71.0], [343.10791, 127.0], [343.111298, 174.0], [343.114685, 146.0], [343.118103, 87.0], [343.121613, 34.0], [344.109711, 45.0], [344.113098, 70.0], [344.116486, 68.0], [344.119995, 42.0], [620.151123, 49.0], [620.159424, 72.0], [620.167725, 70.0], [620.176025, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acetosyringone (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:6119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329713", "EXTRACTSCAN": "8174", "SCANS": "8174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-ee3bbb8a1f8eb7b65945"}, "peaks": [[137.024796, 65.0], [165.0186, 346.0], [166.023499, 39.0], [179.475693, 32.0], [180.042801, 999.0], [180.090897, 11.0], [181.044601, 146.0], [195.065994, 498.0], [195.090897, 12.0], [196.069702, 82.0], [231.110199, 13.0], [275.019287, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 61.0432 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:17699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329714", "EXTRACTSCAN": "8175", "SCANS": "8175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-f3e215f8c73677516eac"}, "peaks": [[79.961403, 64.0], [124.013298, 40.0], [183.011597, 370.0], [184.023499, 61.0], [325.186615, 999.0], [343.280914, 50.0], [386.239807, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308136 Caffeyl alcohol (delta mass: 162.0518 Da; putative annotation: N/A; putative formula: C3H2N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329715", "EXTRACTSCAN": "8176", "SCANS": "8176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-0900000000-0f764d24ac55c1da2115"}, "peaks": [[101.039398, 63.0], [129.035004, 620.0], [130.0354, 213.0], [147.044403, 999.0], [165.053497, 541.0], [166.059006, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 407.14 Da; putative annotation: N/A; putative formula: C22H22N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329716", "EXTRACTSCAN": "8177", "SCANS": "8177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9810000000-c4bdb46c5ec552b402a9"}, "peaks": [[56.987499, 61.0], [59.010201, 51.0], [59.012501, 536.0], [67.966904, 60.0], [71.012398, 412.0], [72.310898, 60.0], [73.028297, 96.0], [85.027901, 151.0], [89.022903, 999.0], [91.801697, 213.0], [99.007301, 107.0], [100.721802, 66.0], [101.023003, 630.0], [101.958504, 63.0], [112.515602, 86.0], [112.9842, 191.0], [113.022499, 353.0], [119.0336, 361.0], [125.023003, 92.0], [147.013, 98.0], [161.044205, 128.0], [179.055206, 274.0], [181.164795, 68.0], [181.521301, 68.0], [181.5401, 77.0], [189.111603, 68.0], [221.066406, 237.0], [283.830505, 74.0], [383.119507, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:102040 (delta mass: 228.0185 Da; putative annotation: N/A; putative formula: C9H9O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329717", "EXTRACTSCAN": "8178", "SCANS": "8178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-72aebc8497ba9632cd36"}, "peaks": [[61.987, 14.0], [91.799202, 10.0], [109.027901, 13.0], [133.028397, 21.0], [137.023193, 29.0], [161.0233, 47.0], [178.026398, 19.0], [192.042007, 33.0], [193.049805, 999.0], [194.052994, 14.0], [300.39801, 11.0], [379.153015, 17.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 222.1618 Da; putative annotation: N/A; putative formula: C14H22O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329718", "EXTRACTSCAN": "8179", "SCANS": "8179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-8ffe8b4e9068bdb356b8"}, "peaks": [[57.033298, 32.0], [121.028099, 12.0], [123.0438, 243.0], [137.023407, 15.0], [149.0233, 107.0], [150.031097, 144.0], [151.038803, 999.0], [152.042496, 11.0], [152.082993, 13.0], [163.075607, 35.0], [167.1064, 23.0], [191.070496, 120.0], [359.185913, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 260.0834 Da; putative annotation: N/A; putative formula: C10H16N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329719", "EXTRACTSCAN": "8180", "SCANS": "8180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-8942000000-5400ac981a7a319240ad"}, "peaks": [[56.781898, 50.0], [59.014099, 516.0], [63.285599, 53.0], [71.014099, 350.0], [73.0299, 116.0], [81.614304, 50.0], [85.030403, 67.0], [89.024696, 823.0], [92.9282, 97.0], [98.326897, 53.0], [99.009003, 122.0], [100.934196, 261.0], [101.024696, 279.0], [111.9981, 52.0], [113.0252, 158.0], [119.035896, 72.0], [123.045601, 839.0], [131.035797, 143.0], [149.046204, 267.0], [161.046295, 105.0], [168.810104, 56.0], [172.954407, 72.0], [191.056595, 62.0], [199.007599, 93.0], [211.098694, 999.0], [278.981689, 73.0], [279.983887, 69.0], [313.041687, 92.0], [333.006989, 56.0], [347.046295, 146.0], [363.047791, 168.0], [363.168213, 113.0], [373.15271, 86.0], [409.126587, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 688.9395 Da; putative annotation: N/A; putative formula: C22H15N3O15S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1172.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:5458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329720", "EXTRACTSCAN": "8181", "SCANS": "8181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0190500000-ea4b40206a8eb0f6124c"}, "peaks": [[53.697102, 29.0], [53.8083, 13.0], [78.959099, 21.0], [152.996002, 210.0], [153.999298, 14.0], [171.006393, 15.0], [179.028702, 17.0], [183.077896, 37.0], [227.032593, 61.0], [228.035706, 11.0], [245.042694, 12.0], [253.216995, 12.0], [255.233093, 999.0], [256.236603, 363.0], [483.272614, 568.0], [484.276215, 335.0], [485.280487, 10.0], [1038.116089, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 376.204 Da; putative annotation: N/A; putative formula: C25H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_M_2_2:scan:676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329721", "EXTRACTSCAN": "8182", "SCANS": "8182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0014197000-5f867b3831dc458a2473"}, "peaks": [[156.979706, 34.0], [169.124893, 31.0], [227.207794, 63.0], [255.233093, 57.0], [267.231598, 29.0], [285.103088, 127.0], [313.134705, 455.0], [327.105286, 98.0], [331.136993, 33.0], [355.136414, 11.0], [465.236115, 116.0], [497.276398, 40.0], [525.243225, 27.0], [525.271606, 999.0], [537.2724, 174.0], [539.300476, 56.0], [629.325012, 396.0], [689.458984, 252.0], [689.489929, 252.0], [689.513184, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Gly (delta mass: 44.0258 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1690_Ld1s_plus_ABX_gut_P79_20200815044303:scan:43", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329722", "EXTRACTSCAN": "8183", "SCANS": "8183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-6910000000-0c6073480c9441d1b60e"}, "peaks": [[58.024799, 25.0], [71.0084, 27.0], [72.0037, 14.0], [74.019699, 551.0], [84.005798, 19.0], [85.037598, 31.0], [87.053596, 257.0], [88.037598, 41.0], [92.926399, 23.0], [99.008003, 18.0], [104.034599, 20.0], [111.055397, 12.0], [113.034698, 29.0], [118.050301, 29.0], [122.951103, 18.0], [127.0504, 15.0], [131.045395, 999.0], [145.060806, 87.0], [157.060898, 43.0], [161.056, 17.0], [175.071701, 236.0], [219.062607, 19.0], [219.080597, 16.0], [219.098404, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 104.0473 Da; putative annotation: Erythritol; LC-tDDA; CE10; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329723", "EXTRACTSCAN": "8184", "SCANS": "8184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pj0-9620000000-28e4219e46e588a64f42"}, "peaks": [[57.0341, 18.0], [59.0131, 999.0], [59.0168, 48.0], [71.0131, 631.0], [71.017799, 32.0], [72.992599, 28.0], [73.028702, 89.0], [74.024002, 74.0], [75.008301, 30.0], [80.849098, 13.0], [83.0131, 72.0], [84.419899, 14.0], [85.028801, 197.0], [87.008301, 26.0], [89.023598, 559.0], [89.029999, 16.0], [95.0131, 48.0], [97.859596, 15.0], [99.008102, 26.0], [101.023598, 521.0], [102.026901, 16.0], [103.003403, 14.0], [104.0345, 334.0], [104.238602, 14.0], [113.023598, 265.0], [119.034103, 193.0], [119.4468, 16.0], [121.049797, 347.0], [122.053802, 14.0], [131.0345, 33.0], [143.034302, 64.0], [154.8004, 15.0], [159.029297, 28.0], [161.044601, 178.0], [173.533905, 69.0], [173.552002, 40.0], [178.058594, 18.0], [179.055405, 84.0], [181.005493, 14.0], [216.779404, 15.0], [242.912003, 17.0], [283.067291, 34.0], [283.102905, 587.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 252.0995 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RM_SKWA-24-3-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run938:scan:1686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329724", "EXTRACTSCAN": "8185", "SCANS": "8185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9530100000-3296614427a576584b8c"}, "peaks": [[55.018299, 90.0], [57.033901, 73.0], [58.005199, 41.0], [59.0131, 198.0], [69.033997, 25.0], [71.013298, 868.0], [72.992699, 77.0], [73.028999, 255.0], [75.008202, 16.0], [77.099503, 10.0], [81.034302, 12.0], [83.013496, 253.0], [84.113098, 10.0], [85.029198, 476.0], [87.008499, 33.0], [89.024101, 54.0], [95.013702, 61.0], [97.029297, 42.0], [99.008698, 107.0], [101.024399, 622.0], [103.0401, 33.0], [112.547897, 16.0], [113.024399, 205.0], [119.034698, 32.0], [121.029099, 14.0], [125.024597, 55.0], [134.263, 12.0], [143.034698, 48.0], [145.050293, 14.0], [158.341003, 12.0], [159.029999, 48.0], [161.045502, 463.0], [163.061295, 27.0], [193.171494, 13.0], [247.082108, 42.0], [269.102997, 999.0], [286.281006, 12.0], [288.49881, 12.0], [313.497986, 11.0], [415.160889, 397.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 276.2092 Da; putative annotation: Massbank:IA000511 13-HOTrE; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:12458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329725", "EXTRACTSCAN": "8186", "SCANS": "8186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9772000000-f140feeb17249ee6b78a"}, "peaks": [[57.801701, 82.0], [59.013199, 299.0], [63.050999, 82.0], [68.715797, 99.0], [70.545601, 86.0], [71.013397, 369.0], [71.753304, 92.0], [73.029099, 186.0], [74.185997, 85.0], [89.0242, 360.0], [91.9133, 169.0], [93.634697, 106.0], [101.0243, 364.0], [106.608498, 88.0], [107.763, 110.0], [113.024399, 173.0], [127.942001, 90.0], [146.961395, 146.0], [174.956406, 293.0], [179.283905, 102.0], [191.608505, 106.0], [194.746399, 102.0], [197.757401, 103.0], [228.546997, 99.0], [232.308899, 97.0], [275.202087, 213.0], [293.212097, 999.0], [294.216187, 298.0], [314.893494, 127.0], [317.212006, 154.0], [360.823792, 118.0], [398.448395, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 326.1363 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:2886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329726", "EXTRACTSCAN": "8187", "SCANS": "8187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbi-9800100000-2753b41e468b46a228df"}, "peaks": [[55.018398, 30.0], [57.034, 19.0], [58.005299, 72.0], [59.0103, 38.0], [59.013199, 476.0], [59.674198, 18.0], [63.024399, 17.0], [66.727501, 18.0], [69.597397, 22.0], [71.013298, 912.0], [72.992599, 116.0], [73.028999, 112.0], [83.013496, 63.0], [85.029198, 210.0], [87.008301, 96.0], [89.024101, 732.0], [95.013603, 87.0], [99.008598, 28.0], [101.0243, 720.0], [113.0243, 297.0], [119.035004, 282.0], [125.0243, 49.0], [131.034607, 81.0], [143.034897, 83.0], [148.573303, 20.0], [149.045197, 34.0], [160.016602, 34.0], [161.045502, 273.0], [174.040298, 27.0], [175.040207, 27.0], [179.056107, 999.0], [221.066696, 212.0], [245.111298, 18.0], [251.191193, 21.0], [324.58551, 23.0], [375.539612, 22.0], [445.171814, 551.0], [461.14389, 28.0], [505.317108, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 203.9623 Da; putative annotation: N/A; putative formula: C10H5O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329727", "EXTRACTSCAN": "8188", "SCANS": "8188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1920000000-8ffff43ff52776ab042f"}, "peaks": [[59.0135, 24.0], [71.013802, 18.0], [72.992897, 56.0], [89.0243, 32.0], [92.0653, 15.0], [92.928001, 21.0], [101.0243, 21.0], [103.0037, 31.0], [112.985497, 90.0], [113.0242, 56.0], [131.035095, 28.0], [139.001099, 80.0], [140.980606, 65.0], [175.025208, 19.0], [192.973999, 68.0], [193.035294, 999.0], [246.981506, 38.0], [260.961395, 67.0], [261.022797, 207.0], [288.56189, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 195.0345 Da; putative annotation: N/A; putative formula: C11H6N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329728", "EXTRACTSCAN": "8189", "SCANS": "8189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3910000000-c1305e3a02afc41f3563"}, "peaks": [[57.034302, 37.0], [59.0135, 157.0], [59.632401, 32.0], [60.0839, 35.0], [60.695599, 35.0], [62.7547, 52.0], [71.013802, 87.0], [75.0084, 66.0], [85.029503, 339.0], [95.013702, 125.0], [99.008598, 134.0], [100.302002, 42.0], [103.0037, 86.0], [113.024399, 999.0], [115.003799, 64.0], [115.280502, 48.0], [117.019402, 94.0], [128.648804, 42.0], [129.018997, 68.0], [139.646301, 38.0], [148.322906, 48.0], [162.0224, 58.0], [166.482101, 40.0], [175.0242, 206.0], [179.005203, 138.0], [180.067001, 97.0], [194.028107, 848.0], [194.054993, 62.0], [260.022614, 333.0], [271.138092, 48.0], [344.558502, 47.0], [370.058594, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 694.3932 Da; putative annotation: N/A; putative formula: C37H58O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_12RF6327_NEG:scan:736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329729", "EXTRACTSCAN": "8190", "SCANS": "8190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-2932000010-ca95b8519a21aedf7337"}, "peaks": [[61.6689, 18.0], [67.4972, 21.0], [68.755302, 31.0], [68.758301, 32.0], [71.012497, 128.0], [72.9916, 37.0], [73.028, 78.0], [85.028, 67.0], [86.218803, 21.0], [86.427399, 23.0], [87.007599, 23.0], [89.023003, 223.0], [99.0075, 34.0], [101.023102, 367.0], [103.038696, 300.0], [109.560898, 19.0], [113.022903, 37.0], [115.038803, 50.0], [119.033798, 191.0], [127.038902, 22.0], [131.033707, 100.0], [143.033905, 153.0], [145.049393, 76.0], [148.863602, 20.0], [163.060196, 999.0], [205.070908, 303.0], [221.889297, 20.0], [247.058502, 38.0], [247.082199, 476.0], [307.10321, 326.0], [325.114197, 370.0], [418.79071, 21.0], [485.326202, 101.0], [490.745911, 19.0], [503.337402, 106.0], [545.345825, 85.0], [713.034485, 23.0], [733.414795, 39.0], [802.712097, 24.0], [811.447327, 203.0], [857.452881, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 650.3692 Da; putative annotation: N/A; putative formula: C37H46N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.425000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329730", "EXTRACTSCAN": "8191", "SCANS": "8191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-9800010400-7a134a5988f998ff3c46"}, "peaks": [[59.012501, 219.0], [67.650398, 742.0], [71.012497, 489.0], [89.023003, 451.0], [101.0233, 276.0], [113.0233, 258.0], [119.0336, 222.0], [129.751099, 116.0], [144.507599, 136.0], [159.029495, 143.0], [161.0448, 216.0], [179.054306, 126.0], [188.125397, 130.0], [191.056198, 166.0], [259.486694, 139.0], [430.296387, 118.0], [573.04657, 121.0], [591.237488, 128.0], [617.953918, 141.0], [783.417725, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 560.3567 Da; putative annotation: N/A; putative formula: C30H56O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329731", "EXTRACTSCAN": "8192", "SCANS": "8192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-4900000000-e396a699478839a5402d"}, "peaks": [[58.004601, 50.0], [59.012501, 481.0], [71.012497, 244.0], [72.991798, 70.0], [73.0243, 10.0], [73.028099, 123.0], [85.028099, 109.0], [87.007202, 13.0], [89.023003, 377.0], [89.028603, 18.0], [101.023003, 268.0], [103.038696, 377.0], [109.028099, 12.0], [119.0336, 176.0], [127.038696, 75.0], [145.0495, 168.0], [161.044693, 14.0], [163.060104, 999.0], [171.123199, 16.0], [171.137894, 401.0], [197.1539, 443.0], [213.148407, 18.0], [239.165894, 14.0], [280.229889, 10.0], [333.192596, 60.0], [359.208496, 18.0], [361.223114, 23.0], [465.46051, 12.0], [513.342224, 241.0], [572.156494, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 173.0237 Da; putative annotation: N/A; putative formula: CH3N9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-SEN12c:scan:1838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329732", "EXTRACTSCAN": "8193", "SCANS": "8193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-3609000000-87e2f2712527d6e1aa55"}, "peaks": [[55.794201, 22.0], [59.012199, 74.0], [61.986801, 24.0], [71.0121, 95.0], [87.007103, 134.0], [89.022697, 232.0], [92.190598, 70.0], [96.968002, 99.0], [101.022797, 84.0], [101.401001, 24.0], [102.092102, 25.0], [113.023003, 67.0], [119.033401, 78.0], [122.023201, 110.0], [128.070297, 44.0], [143.147995, 31.0], [161.045593, 34.0], [170.900803, 77.0], [172.015594, 225.0], [172.060303, 391.0], [174.609299, 29.0], [179.054794, 142.0], [185.588806, 28.0], [215.032394, 198.0], [304.962311, 32.0], [317.234497, 30.0], [341.066895, 33.0], [341.108612, 999.0], [377.085297, 953.0], [381.565002, 30.0], [431.537109, 30.0], [502.928711, 33.0], [510.241394, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 148.058 Da; putative annotation: N/A; putative formula: C5H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:9262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329733", "EXTRACTSCAN": "8194", "SCANS": "8194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ck9-7953000000-552e2fe8d054384cbff3"}, "peaks": [[58.387199, 84.0], [59.013, 999.0], [61.465801, 85.0], [62.439201, 86.0], [71.0131, 208.0], [73.830902, 84.0], [83.049599, 409.0], [86.810097, 91.0], [87.019302, 94.0], [89.023804, 191.0], [94.126099, 121.0], [97.029198, 90.0], [101.024101, 595.0], [109.698601, 100.0], [113.0243, 98.0], [116.7192, 89.0], [119.034798, 230.0], [121.029404, 301.0], [121.080597, 92.0], [125.024498, 184.0], [137.024597, 92.0], [138.098495, 109.0], [169.013901, 518.0], [172.940506, 93.0], [174.691406, 114.0], [176.116196, 110.0], [189.091995, 362.0], [202.240204, 104.0], [205.0867, 364.0], [215.143402, 123.0], [223.133301, 774.0], [229.767395, 107.0], [267.123901, 278.0], [300.998108, 99.0], [311.128906, 893.0], [345.020508, 104.0], [368.404999, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 148.0372 Da; putative annotation: N/A; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:8889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329734", "EXTRACTSCAN": "8195", "SCANS": "8195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q0-5913000000-e8e8de5c78a0bb18ccd3"}, "peaks": [[59.013, 40.0], [71.0131, 30.0], [83.049599, 759.0], [89.023804, 59.0], [93.033997, 15.0], [121.029198, 366.0], [147.044907, 73.0], [189.091797, 999.0], [205.0867, 168.0], [217.0867, 18.0], [311.128601, 587.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 268.0947 Da; putative annotation: N/A; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_H5:scan:595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329735", "EXTRACTSCAN": "8196", "SCANS": "8196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f81-7900000000-811c329a1f94c2b49482"}, "peaks": [[59.013, 479.0], [71.013199, 440.0], [80.840401, 147.0], [84.124702, 182.0], [85.726997, 141.0], [89.023903, 999.0], [101.0243, 503.0], [103.934097, 154.0], [113.0243, 229.0], [131.035004, 715.0], [149.045593, 723.0], [179.005005, 197.0], [191.055695, 404.0], [249.040604, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 185.006 Da; putative annotation: N/A; putative formula: C7H8NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329736", "EXTRACTSCAN": "8197", "SCANS": "8197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1198000000-0aa3e9ccf7cf04f2771b"}, "peaks": [[53.264198, 12.0], [57.034801, 14.0], [59.014, 21.0], [59.8116, 12.0], [63.491699, 11.0], [72.993103, 15.0], [73.0298, 16.0], [78.701103, 13.0], [80.965202, 16.0], [87.008904, 20.0], [113.024597, 13.0], [115.040199, 14.0], [121.833, 13.0], [125.060501, 19.0], [149.097702, 14.0], [151.076401, 17.0], [174.931503, 13.0], [175.113495, 14.0], [191.070602, 13.0], [193.086899, 26.0], [202.068604, 13.0], [202.078705, 999.0], [203.082596, 112.0], [219.1035, 20.0], [237.113098, 29.0], [281.102814, 56.0], [299.112, 27.0], [307.082886, 22.0], [307.118408, 13.0], [325.092102, 49.0], [325.130798, 28.0], [343.105011, 77.0], [343.129089, 17.0], [343.136688, 27.0], [345.691711, 15.0], [369.082306, 76.0], [369.116394, 18.0], [387.092285, 420.0], [387.128815, 332.0], [387.165405, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 402.1678 Da; putative annotation: N/A; putative formula: C22H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_D12:scan:705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329737", "EXTRACTSCAN": "8198", "SCANS": "8198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9810100000-785eab29c7351e934176"}, "peaks": [[53.5159, 78.0], [59.013199, 999.0], [62.658699, 87.0], [71.013496, 453.0], [85.028999, 162.0], [89.0242, 411.0], [99.008202, 106.0], [101.024399, 405.0], [103.003502, 183.0], [103.0149, 230.0], [113.024803, 178.0], [119.034599, 118.0], [138.0327, 339.0], [153.055801, 330.0], [162.526001, 88.0], [174.600998, 103.0], [185.750107, 95.0], [203.072296, 150.0], [215.015305, 106.0], [268.516296, 117.0], [419.171112, 322.0], [504.168701, 122.0], [542.336182, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 292.19 Da; putative annotation: N/A; putative formula: C15H24N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329738", "EXTRACTSCAN": "8199", "SCANS": "8199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ir-4902000000-99b96170ffa2d7483e14"}, "peaks": [[59.012901, 408.0], [61.987499, 97.0], [67.044296, 102.0], [71.012802, 999.0], [74.023697, 143.0], [74.632202, 92.0], [85.028603, 329.0], [89.023399, 749.0], [92.854301, 90.0], [100.789597, 93.0], [101.023399, 159.0], [101.640503, 96.0], [102.018799, 271.0], [113.023399, 273.0], [114.055099, 365.0], [115.002998, 252.0], [128.033798, 484.0], [131.033798, 957.0], [131.042694, 105.0], [154.0616, 104.0], [157.2341, 111.0], [166.087296, 304.0], [171.076599, 705.0], [177.076294, 894.0], [185.093002, 181.0], [193.425995, 115.0], [211.1465, 157.0], [241.117798, 118.0], [279.127197, 111.0], [309.119812, 771.0], [325.223694, 142.0], [353.064301, 130.0], [354.097198, 143.0], [369.218292, 208.0], [397.207214, 143.0], [441.156494, 94.0], [441.235504, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 166.0274 Da; putative annotation: N/A; putative formula: C9H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329739", "EXTRACTSCAN": "8200", "SCANS": "8200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9612000000-4faeb9882575f7235110"}, "peaks": [[52.520302, 93.0], [59.012798, 999.0], [59.170601, 109.0], [61.987301, 174.0], [71.012901, 327.0], [74.023697, 203.0], [75.080597, 95.0], [85.028702, 143.0], [89.023399, 200.0], [90.436302, 107.0], [101.023598, 273.0], [101.711502, 114.0], [113.023598, 139.0], [115.0028, 144.0], [116.927299, 155.0], [128.0345, 343.0], [142.9935, 112.0], [161.045105, 235.0], [167.117004, 121.0], [178.962708, 109.0], [208.132797, 101.0], [222.930603, 130.0], [259.083008, 143.0], [301.151093, 208.0], [315.165192, 106.0], [345.168488, 389.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 252.1358 Da; putative annotation: N/A; putative formula: C14H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:2295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329740", "EXTRACTSCAN": "8201", "SCANS": "8201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-7922000000-68ab7ea9410f6f379130"}, "peaks": [[59.012501, 814.0], [61.713501, 109.0], [67.920898, 105.0], [70.303398, 324.0], [70.345703, 125.0], [71.012398, 717.0], [79.492302, 108.0], [85.028198, 166.0], [89.022903, 449.0], [96.777496, 155.0], [101.023003, 311.0], [113.022797, 216.0], [119.033798, 239.0], [124.015602, 119.0], [125.022797, 511.0], [138.066605, 126.0], [140.325394, 132.0], [152.082794, 208.0], [153.090302, 447.0], [161.044403, 399.0], [166.170105, 117.0], [168.005798, 118.0], [169.013199, 611.0], [179.054596, 159.0], [205.122498, 330.0], [223.133606, 510.0], [240.435898, 104.0], [253.720901, 116.0], [385.185303, 999.0], [392.244904, 151.0], [431.152802, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2,6-dihydroxy-4-methoxycarbonylbenzoyl)-3-hydroxybenzoic acid (delta mass: 921.0383 Da; putative annotation: N/A; putative formula: C67H132O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1252.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8504:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329741", "EXTRACTSCAN": "8202", "SCANS": "8202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0961000000-002c4d6c6e9815c83b5e"}, "peaks": [[119.018898, 23.0], [123.048103, 14.0], [125.023804, 13.0], [163.003998, 450.0], [164.003998, 22.0], [167.035004, 999.0], [168.039505, 29.0], [177.989197, 15.0], [193.013794, 162.0], [194.014801, 37.0], [211.034393, 32.0], [213.017899, 24.0], [229.051407, 14.0], [240.050797, 10.0], [243.066193, 38.0], [269.046387, 263.0], [270.044189, 12.0], [287.056213, 896.0], [288.064789, 75.0], [331.046997, 239.0], [331.162903, 10.0], [332.050201, 32.0], [459.152405, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 234.0293 Da; putative annotation: N/A; putative formula: C8H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329742", "EXTRACTSCAN": "8203", "SCANS": "8203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9402000000-8e66dbda6547fc15eb31"}, "peaks": [[55.019001, 59.0], [55.145302, 21.0], [57.0345, 38.0], [58.006001, 91.0], [58.247101, 19.0], [59.010502, 31.0], [59.013901, 999.0], [59.545101, 19.0], [71.009499, 30.0], [71.014, 819.0], [72.993202, 151.0], [73.029503, 28.0], [73.610703, 20.0], [78.111198, 17.0], [83.013901, 55.0], [85.029503, 190.0], [87.009003, 242.0], [89.024597, 672.0], [93.768898, 22.0], [95.013702, 55.0], [101.024597, 524.0], [112.9011, 19.0], [113.024498, 302.0], [119.035103, 383.0], [125.024803, 43.0], [131.035294, 62.0], [143.035294, 94.0], [149.046097, 30.0], [161.045898, 102.0], [161.082901, 30.0], [179.050705, 60.0], [187.924103, 19.0], [214.075104, 45.0], [220.477295, 19.0], [266.308197, 22.0], [304.800293, 23.0], [304.83429, 42.0], [323.051788, 242.0], [323.09021, 824.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 401.158 Da; putative annotation: N/A; putative formula: C22H28NO2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329743", "EXTRACTSCAN": "8204", "SCANS": "8204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0913000000-66b971256a4566c68999"}, "peaks": [[59.011002, 21.0], [71.014099, 10.0], [72.017197, 21.0], [73.0261, 31.0], [87.005798, 31.0], [89.024399, 41.0], [97.026604, 31.0], [101.019096, 98.0], [102.027298, 10.0], [103.003502, 21.0], [107.030098, 10.0], [113.021896, 21.0], [114.025101, 21.0], [115.038902, 21.0], [119.034302, 21.0], [120.0345, 10.0], [125.028, 10.0], [131.025604, 10.0], [141.014008, 10.0], [143.032104, 106.0], [144.040695, 10.0], [159.030106, 21.0], [160.029495, 10.0], [160.550797, 21.0], [161.042694, 999.0], [162.051895, 41.0], [163.031998, 10.0], [179.052994, 337.0], [180.0681, 21.0], [207.053497, 10.0], [221.051895, 10.0], [225.048203, 10.0], [226.067596, 10.0], [263.076813, 187.0], [264.076202, 10.0], [280.114105, 10.0], [281.076904, 52.0], [309.087585, 10.0], [323.101501, 21.0], [339.093201, 41.0], [340.136993, 121.0], [341.106995, 497.0], [342.130493, 21.0], [400.127502, 21.0], [401.126099, 52.0], [604.193481, 10.0], [622.23407, 21.0], [682.243713, 10.0], [683.242493, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 132.0262 Da; putative annotation: N/A; putative formula: C5H10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:3420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329744", "EXTRACTSCAN": "8205", "SCANS": "8205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4920000000-f0f4f79e97b0a10e397d"}, "peaks": [[59.010601, 150.0], [61.985901, 225.0], [63.987999, 64.0], [65.010597, 64.0], [71.011703, 64.0], [78.914597, 64.0], [79.9543, 64.0], [82.022102, 64.0], [86.999603, 64.0], [87.644501, 64.0], [89.011497, 64.0], [92.019897, 150.0], [96.052399, 64.0], [96.948402, 64.0], [102.948601, 64.0], [108.026398, 75.0], [112.030098, 64.0], [116.994301, 64.0], [121.024902, 64.0], [124.974403, 75.0], [127.0205, 75.0], [128.988998, 64.0], [134.616501, 64.0], [135.027695, 999.0], [151.032806, 75.0], [161.066696, 64.0], [162.957504, 64.0], [164.035797, 64.0], [168.988403, 75.0], [171.013199, 150.0], [171.138199, 64.0], [172.931793, 64.0], [177.021698, 64.0], [179.103302, 64.0], [181.956604, 64.0], [182.153793, 64.0], [182.917099, 64.0], [189.067505, 64.0], [199.019806, 64.0], [202.018906, 64.0], [204.029404, 75.0], [204.972, 75.0], [207.021393, 64.0], [207.171097, 64.0], [223.052505, 150.0], [230.980301, 64.0], [251.953796, 64.0], [252.067596, 64.0], [265.012909, 64.0], [267.080597, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 104.0262 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:2502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329745", "EXTRACTSCAN": "8206", "SCANS": "8206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-cc6ff2c957ccde234fbd"}, "peaks": [[65.003197, 39.0], [81.034599, 11.0], [83.013802, 152.0], [89.003403, 11.0], [93.034599, 135.0], [95.013901, 25.0], [96.021698, 43.0], [97.029503, 24.0], [107.013901, 19.0], [108.017403, 11.0], [119.050301, 37.0], [121.029404, 16.0], [122.037399, 14.0], [123.008904, 14.0], [124.016602, 282.0], [125.024498, 10.0], [137.0242, 13.0], [138.032303, 142.0], [139.040207, 40.0], [148.016693, 14.0], [149.996094, 22.0], [150.032303, 19.0], [151.003799, 52.0], [152.011597, 171.0], [153.008606, 12.0], [163.003693, 15.0], [165.019394, 65.0], [166.027206, 548.0], [173.502396, 11.0], [177.019501, 35.0], [178.0271, 26.0], [181.050705, 999.0], [181.065201, 18.0], [193.050705, 180.0], [202.078796, 194.0], [202.107605, 13.0], [225.055801, 16.0], [226.063705, 40.0], [243.102997, 15.0], [253.0513, 14.0], [254.058197, 13.0], [269.082306, 11.0], [272.058807, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_18:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-9-en-1-yl)oxy)propan-2-yl oleate (delta mass: 375.444 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1104.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:KC-3-pos:scan:5045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329746", "EXTRACTSCAN": "8207", "SCANS": "8207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0092000300-79ced9b8fbd7587ae103"}, "peaks": [[161.104904, 13.0], [171.417099, 11.0], [193.292206, 10.0], [200.665405, 11.0], [221.815201, 12.0], [225.986404, 14.0], [228.940796, 11.0], [257.113312, 12.0], [281.247986, 999.0], [281.258209, 17.0], [282.252014, 140.0], [283.255188, 17.0], [306.076508, 29.0], [307.264191, 12.0], [309.280304, 110.0], [309.969299, 13.0], [328.059296, 22.0], [344.033386, 35.0], [346.056396, 32.0], [353.864502, 12.0], [378.910614, 13.0], [418.273804, 15.0], [446.303314, 20.0], [447.985809, 11.0], [463.303894, 11.0], [464.314606, 71.0], [555.143127, 11.0], [628.866882, 11.0], [696.132385, 14.0], [700.530701, 12.0], [727.548706, 63.0], [728.561218, 319.0], [729.564697, 12.0], [742.539917, 20.0], [835.536072, 16.0], [861.551697, 29.0], [863.564209, 26.0], [1057.792358, 14.0], [1092.434692, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 390.1526 Da; putative annotation: N/A; putative formula: C17H26O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:1905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329747", "EXTRACTSCAN": "8208", "SCANS": "8208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9401040000-6480e7ff361d303ab7fa"}, "peaks": [[51.113701, 27.0], [52.763199, 27.0], [55.017399, 37.0], [56.577702, 28.0], [57.033199, 43.0], [57.910999, 47.0], [59.012501, 757.0], [59.792801, 38.0], [62.155998, 31.0], [62.732101, 29.0], [70.019798, 75.0], [70.024002, 102.0], [71.012497, 999.0], [71.015404, 22.0], [73.028297, 180.0], [78.544998, 30.0], [83.012398, 57.0], [85.028198, 237.0], [87.007301, 54.0], [89.023003, 406.0], [95.012604, 43.0], [96.778603, 44.0], [97.027901, 38.0], [99.007599, 120.0], [101.023003, 307.0], [109.064201, 92.0], [113.022797, 168.0], [121.064201, 129.0], [125.022499, 43.0], [131.033203, 159.0], [133.064102, 68.0], [143.033707, 31.0], [149.044296, 232.0], [151.075302, 190.0], [161.044693, 65.0], [174.183197, 34.0], [191.055298, 87.0], [249.761505, 36.0], [268.419098, 33.0], [269.08551, 36.0], [313.128998, 404.0], [489.161713, 162.0], [507.170807, 90.0], [509.187408, 454.0], [521.187195, 769.0], [521.259277, 62.0], [539.200073, 529.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 492.1273 Da; putative annotation: N/A; putative formula: C26H25N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:10876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329748", "EXTRACTSCAN": "8209", "SCANS": "8209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2239300000-31ba9b875818e54a7dfd"}, "peaks": [[54.570499, 19.0], [56.254101, 18.0], [61.3741, 19.0], [79.815598, 18.0], [82.540298, 21.0], [83.049698, 334.0], [89.023903, 20.0], [90.385803, 19.0], [91.912201, 47.0], [91.914803, 38.0], [93.034103, 81.0], [109.029198, 45.0], [121.029198, 285.0], [127.524101, 23.0], [135.507095, 20.0], [178.998199, 28.0], [189.092194, 63.0], [190.2966, 18.0], [203.070999, 20.0], [205.086807, 455.0], [206.090302, 59.0], [218.327393, 20.0], [231.9664, 20.0], [261.457794, 20.0], [270.017395, 36.0], [271.0242, 57.0], [285.040314, 124.0], [298.832794, 23.0], [311.128693, 999.0], [312.13269, 159.0], [313.0354, 350.0], [314.0401, 99.0], [315.049988, 42.0], [327.122986, 54.0], [328.058594, 211.0], [329.062408, 52.0], [396.206787, 21.0], [430.161499, 22.0], [476.095886, 26.0], [480.174286, 22.0], [491.118896, 576.0], [492.121796, 122.0], [509.317993, 21.0], [565.923401, 24.0], [623.730713, 22.0], [641.279724, 24.0], [729.610413, 23.0], [737.029419, 25.0], [751.778381, 22.0], [775.619812, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 344.1252 Da; putative annotation: N/A; putative formula: C11H24N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:8243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329749", "EXTRACTSCAN": "8210", "SCANS": "8210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3439000000-c0f2e4b4b8d786782406"}, "peaks": [[58.634998, 40.0], [71.528, 48.0], [72.983299, 42.0], [74.786102, 40.0], [79.885101, 40.0], [80.587898, 51.0], [83.049698, 61.0], [86.106697, 41.0], [89.024002, 57.0], [91.614304, 54.0], [91.913902, 74.0], [93.431503, 43.0], [94.684998, 42.0], [97.0224, 48.0], [99.044998, 68.0], [117.738899, 43.0], [121.029404, 279.0], [135.045105, 58.0], [137.024307, 143.0], [138.579193, 47.0], [147.044998, 57.0], [152.125, 49.0], [159.470901, 52.0], [159.900696, 52.0], [161.060699, 68.0], [179.071396, 182.0], [182.689896, 43.0], [183.404099, 42.0], [203.071198, 274.0], [205.086899, 468.0], [206.090393, 61.0], [249.2397, 49.0], [264.9534, 49.0], [325.108093, 516.0], [326.111908, 97.0], [327.123688, 999.0], [328.127411, 154.0], [343.118011, 272.0], [351.521301, 49.0], [455.556091, 55.0], [477.175903, 96.0], [555.724426, 54.0], [678.054504, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 388.1206 Da; putative annotation: N/A; putative formula: C18H20N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_GE5_01_8228:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329750", "EXTRACTSCAN": "8211", "SCANS": "8211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0674490000-94a8afb6d012108ec032"}, "peaks": [[73.027603, 30.0], [85.0252, 29.0], [89.028297, 20.0], [101.025703, 24.0], [106.042, 22.0], [121.029602, 24.0], [121.072502, 33.0], [135.044693, 58.0], [137.059906, 93.0], [149.058304, 40.0], [151.0065, 21.0], [151.0392, 38.0], [161.059998, 25.0], [162.032806, 26.0], [162.070801, 33.0], [163.040405, 50.0], [177.054703, 87.0], [177.089401, 21.0], [180.044098, 113.0], [181.053894, 39.0], [182.050507, 20.0], [190.037506, 25.0], [191.069794, 28.0], [191.119293, 27.0], [201.048996, 21.0], [205.047897, 249.0], [223.061096, 82.0], [225.160004, 20.0], [238.135193, 72.0], [239.099304, 21.0], [267.158508, 21.0], [281.154999, 22.0], [299.133911, 30.0], [299.164398, 360.0], [300.129608, 30.0], [305.023499, 19.0], [310.089996, 26.0], [319.188385, 20.0], [323.124908, 19.0], [341.180298, 55.0], [353.110992, 29.0], [384.980896, 27.0], [385.162506, 204.0], [386.167694, 24.0], [387.109985, 130.0], [407.182709, 26.0], [461.22049, 508.0], [593.262024, 999.0], [594.258423, 137.0], [979.457703, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 84.9771 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:6183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329751", "EXTRACTSCAN": "8212", "SCANS": "8212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-8910000000-300c38214f8cfa0cdddc"}, "peaks": [[53.476299, 22.0], [59.013599, 54.0], [61.129398, 20.0], [61.988098, 376.0], [69.785301, 24.0], [71.013901, 27.0], [72.992996, 52.0], [75.008598, 533.0], [128.743103, 22.0], [129.018997, 53.0], [147.030106, 37.0], [165.028305, 17.0], [165.040207, 999.0], [165.056107, 43.0], [215.776001, 76.0], [250.017593, 32.0], [250.143997, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 792.2577 Da; putative annotation: N/A; putative formula: C41H40N6O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_F_NEG:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329752", "EXTRACTSCAN": "8213", "SCANS": "8213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-071j-4945030310-60f1ff262f3af3c625a8"}, "peaks": [[50.751202, 25.0], [51.572498, 30.0], [59.014099, 100.0], [60.5751, 42.0], [71.014099, 246.0], [73.0299, 38.0], [78.5811, 39.0], [78.782402, 26.0], [83.014603, 49.0], [85.029999, 79.0], [87.0093, 47.0], [89.024696, 401.0], [97.030296, 35.0], [101.024803, 312.0], [113.024902, 279.0], [119.035301, 202.0], [125.025398, 78.0], [131.035202, 140.0], [137.802597, 29.0], [143.035797, 116.0], [161.046204, 330.0], [179.056702, 753.0], [197.219604, 27.0], [221.067398, 671.0], [245.066299, 38.0], [261.756104, 26.0], [263.078003, 304.0], [305.089508, 67.0], [323.100708, 136.0], [341.109711, 247.0], [365.114105, 34.0], [383.071014, 18.0], [383.120392, 999.0], [418.5271, 25.0], [473.09201, 29.0], [485.154907, 120.0], [503.162415, 68.0], [527.168518, 60.0], [545.087524, 21.0], [545.173401, 813.0], [647.208008, 102.0], [707.226318, 834.0], [786.83313, 30.0], [795.22052, 29.0], [835.452576, 29.0], [869.280823, 464.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 279.0485 Da; putative annotation: N/A; putative formula: C13H14NO2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329753", "EXTRACTSCAN": "8214", "SCANS": "8214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-5906000000-d73a90238bbb198108ba"}, "peaks": [[59.012299, 100.0], [61.770599, 11.0], [62.588001, 10.0], [71.012398, 41.0], [72.991699, 11.0], [75.007103, 72.0], [78.957497, 67.0], [79.955902, 15.0], [85.027901, 197.0], [87.007202, 23.0], [95.0121, 72.0], [96.958397, 166.0], [96.968002, 82.0], [99.006897, 78.0], [101.023201, 11.0], [103.001999, 51.0], [113.022598, 682.0], [115.001701, 19.0], [117.017799, 24.0], [124.0056, 93.0], [129.017899, 28.0], [157.0121, 21.0], [175.022903, 216.0], [180.064606, 308.0], [190.914398, 12.0], [221.866501, 18.0], [243.0271, 28.0], [294.093811, 17.0], [321.938904, 17.0], [346.05719, 12.0], [356.096313, 999.0], [357.10141, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 205.8813 Da; putative annotation: N/A; putative formula: C5H2O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.906000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:5798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329754", "EXTRACTSCAN": "8215", "SCANS": "8215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3946000000-539d2ffb6e1eefd6110e"}, "peaks": [[56.090302, 11.0], [57.0331, 13.0], [59.012402, 160.0], [71.012199, 35.0], [75.007103, 54.0], [85.027901, 225.0], [87.0075, 21.0], [89.023003, 19.0], [92.926399, 53.0], [95.012299, 105.0], [99.007004, 90.0], [100.905998, 11.0], [101.022697, 16.0], [103.002098, 69.0], [110.939201, 245.0], [113.022697, 999.0], [114.054298, 18.0], [115.0019, 21.0], [117.017601, 50.0], [129.017899, 29.0], [132.119293, 12.0], [145.096893, 18.0], [157.012802, 21.0], [162.089996, 12.0], [168.897293, 15.0], [174.991806, 25.0], [175.022995, 343.0], [201.519699, 14.0], [217.001297, 390.0], [220.201904, 17.0], [220.223694, 34.0], [235.0616, 16.0], [286.970795, 489.0], [322.947998, 765.0], [323.950897, 16.0], [344.929688, 16.0], [380.1763, 16.0], [380.906799, 461.0], [381.166595, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 158.0705 Da; putative annotation: N/A; putative formula: C7H6N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329755", "EXTRACTSCAN": "8216", "SCANS": "8216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-5910000000-d8cc1a87e228e282d54e"}, "peaks": [[59.012798, 452.0], [69.033501, 84.0], [71.012802, 218.0], [72.992104, 208.0], [73.028503, 112.0], [75.007698, 124.0], [78.958099, 122.0], [79.956497, 73.0], [80.964104, 184.0], [83.012901, 91.0], [85.028503, 232.0], [87.007797, 234.0], [89.023399, 126.0], [96.044502, 74.0], [96.959099, 149.0], [97.028503, 101.0], [99.007797, 120.0], [100.039398, 786.0], [101.023499, 290.0], [103.919098, 91.0], [109.028503, 64.0], [110.023697, 78.0], [111.007797, 85.0], [112.039497, 999.0], [113.023399, 238.0], [116.927597, 93.0], [119.034103, 115.0], [124.039398, 162.0], [126.055496, 66.0], [127.039101, 112.0], [128.034393, 248.0], [129.018799, 91.0], [136.039597, 70.0], [138.055405, 86.0], [139.039398, 72.0], [141.911499, 59.0], [142.050201, 80.0], [143.034103, 72.0], [147.080994, 61.0], [150.055695, 71.0], [154.050293, 86.0], [166.050293, 75.0], [174.955795, 75.0], [175.076004, 69.0], [177.076202, 121.0], [202.071899, 473.0], [203.107498, 93.0], [212.296906, 82.0], [232.098694, 67.0], [317.114197, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329756", "EXTRACTSCAN": "8217", "SCANS": "8217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0970420000-f752d921596f4574c922"}, "peaks": [[109.028702, 42.0], [123.044899, 31.0], [125.023499, 999.0], [125.034599, 33.0], [137.023499, 158.0], [149.023499, 16.0], [151.039001, 69.0], [158.299805, 14.0], [161.009705, 20.0], [161.023407, 291.0], [161.059494, 14.0], [163.039505, 27.0], [165.018799, 46.0], [173.516403, 16.0], [173.543701, 370.0], [175.039597, 45.0], [177.018906, 27.0], [179.034103, 44.0], [187.039398, 32.0], [188.044998, 15.0], [203.070297, 52.0], [205.049698, 70.0], [217.050201, 17.0], [221.0811, 18.0], [229.050095, 30.0], [245.044693, 45.0], [245.080597, 172.0], [255.0289, 31.0], [256.036407, 20.0], [273.039398, 73.0], [281.045807, 23.0], [285.04071, 17.0], [287.05481, 203.0], [289.033295, 31.0], [289.070312, 995.0], [289.108307, 28.0], [290.073303, 46.0], [297.077393, 17.0], [299.054413, 62.0], [329.065704, 24.0], [339.085693, 37.0], [381.096588, 20.0], [407.0755, 439.0], [408.078308, 36.0], [425.085785, 441.0], [426.089386, 33.0], [451.101288, 107.0], [577.13208, 638.0], [578.138428, 80.0], [623.186829, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isosulochrin (delta mass: 332.084 Da; putative annotation: N/A; putative formula: C17H20N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E9_BE9_01_3275:scan:298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329757", "EXTRACTSCAN": "8218", "SCANS": "8218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0749000000-c0d700a803e1d27493e5"}, "peaks": [[105.033997, 32.0], [123.044701, 149.0], [149.025101, 538.0], [165.019394, 11.0], [166.028397, 12.0], [167.034897, 11.0], [181.050095, 158.0], [240.039307, 13.0], [255.067993, 15.0], [284.032288, 24.0], [299.056793, 452.0], [313.074188, 47.0], [331.083008, 999.0], [332.091187, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 85.0158 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329758", "EXTRACTSCAN": "8219", "SCANS": "8219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-7911000000-3f997376013c79619957"}, "peaks": [[51.108501, 25.0], [52.740898, 25.0], [53.874802, 33.0], [59.0135, 84.0], [71.013496, 178.0], [73.029503, 174.0], [79.365898, 33.0], [79.542999, 29.0], [82.954102, 231.0], [83.013702, 56.0], [84.009003, 793.0], [84.019997, 53.0], [89.0243, 271.0], [97.029297, 127.0], [101.0243, 509.0], [113.024498, 98.0], [113.4422, 33.0], [115.040497, 60.0], [119.034798, 90.0], [124.488701, 32.0], [125.024803, 48.0], [143.035095, 147.0], [149.045197, 47.0], [161.045303, 999.0], [179.055801, 500.0], [189.8927, 32.0], [221.067001, 272.0], [263.078491, 115.0], [281.087708, 50.0], [383.119598, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Gly-Gly (delta mass: 218.1264 Da; putative annotation: N/A; putative formula: C9H18N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329759", "EXTRACTSCAN": "8220", "SCANS": "8220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1190000000-46deda001cee3dbe7158"}, "peaks": [[69.163803, 56.0], [71.156502, 52.0], [74.024597, 126.0], [103.631798, 50.0], [142.061798, 74.0], [187.108795, 161.0], [203.082794, 99.0], [217.099503, 88.0], [217.119507, 395.0], [230.508408, 56.0], [234.124695, 91.0], [278.084686, 114.0], [278.114502, 999.0], [496.263489, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 739.6331 Da; putative annotation: N/A; putative formula: C44H85NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "828.657000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:3424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329760", "EXTRACTSCAN": "8221", "SCANS": "8221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ar-9302002310-1dabbab274cdb8d74a4f"}, "peaks": [[58.004299, 41.0], [59.012299, 999.0], [60.015598, 14.0], [68.957497, 34.0], [71.012299, 708.0], [72.015602, 14.0], [72.9916, 79.0], [73.028, 56.0], [78.957497, 13.0], [83.012299, 43.0], [85.028, 166.0], [86.9645, 43.0], [87.007202, 41.0], [87.075401, 14.0], [89.022903, 794.0], [91.925697, 79.0], [95.012299, 72.0], [99.0075, 15.0], [101.023003, 581.0], [113.023102, 319.0], [119.033699, 339.0], [131.033798, 15.0], [143.033707, 17.0], [149.044693, 16.0], [161.044601, 15.0], [179.054993, 37.0], [237.222, 91.0], [238.225006, 14.0], [263.238708, 80.0], [321.316589, 144.0], [322.319214, 24.0], [337.349609, 14.0], [338.343811, 87.0], [339.324188, 106.0], [364.358887, 489.0], [365.309814, 13.0], [365.362305, 110.0], [380.353088, 68.0], [563.271423, 16.0], [572.577271, 68.0], [573.580811, 26.0], [588.573914, 36.0], [590.592773, 53.0], [591.588074, 14.0], [620.599121, 608.0], [621.60199, 242.0], [782.651611, 905.0], [783.654602, 433.0], [784.6651, 50.0], [828.656921, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 402.1679 Da; putative annotation: N/A; putative formula: C22H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_D7:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329761", "EXTRACTSCAN": "8222", "SCANS": "8222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9610110000-c5cda3ce8181771980c1"}, "peaks": [[55.0187, 100.0], [59.013302, 999.0], [62.6157, 109.0], [68.206398, 97.0], [71.013298, 701.0], [73.028801, 124.0], [82.6763, 101.0], [83.013496, 162.0], [85.029297, 243.0], [89.024498, 408.0], [95.014, 143.0], [101.024597, 364.0], [101.760002, 106.0], [104.0644, 123.0], [113.025101, 315.0], [119.0354, 200.0], [119.383102, 116.0], [138.033096, 369.0], [153.055893, 574.0], [223.429001, 117.0], [242.026398, 130.0], [275.187286, 124.0], [373.132202, 224.0], [416.467987, 132.0], [419.173615, 335.0], [546.145874, 131.0], [581.224487, 462.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 147.0318 Da; putative annotation: N/A; putative formula: C8H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:3736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329762", "EXTRACTSCAN": "8223", "SCANS": "8223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2906000000-656a6a4b07ca60ff04ac"}, "peaks": [[59.013599, 55.0], [71.013702, 48.0], [72.992897, 81.0], [73.029198, 27.0], [75.008598, 52.0], [85.029503, 44.0], [87.008598, 59.0], [89.0242, 53.0], [95.013603, 14.0], [99.008301, 25.0], [101.024399, 45.0], [103.003601, 62.0], [113.024399, 166.0], [115.003403, 18.0], [117.018997, 14.0], [129.019608, 21.0], [131.034607, 31.0], [133.013596, 20.0], [145.014206, 11.0], [146.024704, 352.0], [148.039993, 18.0], [157.014008, 22.0], [161.011703, 13.0], [162.019394, 33.0], [163.026093, 21.0], [164.035294, 203.0], [175.0242, 49.0], [176.035202, 76.0], [188.034607, 14.0], [190.0513, 16.0], [193.035202, 277.0], [195.0168, 10.0], [218.046005, 14.0], [340.067291, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 289.248 Da; putative annotation: N/A; putative formula: C13H31N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S56_neg_2:scan:3688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329763", "EXTRACTSCAN": "8224", "SCANS": "8224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-5814900000-8a02364112c1a79bb399"}, "peaks": [[51.030602, 67.0], [51.034401, 45.0], [57.033699, 75.0], [59.012798, 148.0], [71.0131, 69.0], [71.0494, 47.0], [73.028603, 56.0], [79.956398, 65.0], [80.964302, 68.0], [83.049599, 64.0], [85.065102, 47.0], [87.008003, 52.0], [87.044403, 66.0], [96.959297, 135.0], [97.064903, 77.0], [99.925003, 79.0], [106.065697, 85.0], [109.0653, 49.0], [112.985199, 43.0], [113.060204, 44.0], [115.920197, 92.0], [116.927902, 113.0], [121.065804, 43.0], [123.0811, 60.0], [125.060303, 43.0], [126.904404, 55.0], [149.098206, 46.0], [170.027603, 999.0], [171.012405, 94.0], [218.266998, 203.0], [302.987213, 72.0], [330.983704, 50.0], [334.992706, 45.0], [352.986206, 92.0], [353.246613, 63.0], [354.985107, 94.0], [358.983093, 98.0], [371.258606, 93.0], [371.300293, 71.0], [378.985107, 63.0], [390.982697, 55.0], [397.276306, 104.0], [398.994598, 96.0], [415.240204, 77.0], [415.287994, 459.0], [416.290192, 56.0], [418.980804, 123.0], [438.988586, 97.0], [458.985199, 76.0], [459.274994, 923.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amorfrutin 2 (delta mass: 84.9772 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_27:scan:4852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329764", "EXTRACTSCAN": "8225", "SCANS": "8225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0049000000-e0b2b7191a34534a7099"}, "peaks": [[61.986801, 46.0], [70.377701, 11.0], [72.650398, 11.0], [85.789597, 11.0], [95.839798, 12.0], [97.115601, 13.0], [101.768898, 12.0], [191.106705, 73.0], [203.107498, 20.0], [261.185699, 466.0], [299.604614, 15.0], [305.175598, 999.0], [335.474609, 13.0], [371.849609, 12.0], [390.151398, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 61.9928 Da; putative annotation: N/A; putative formula: CH3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS9914:Pool_pos_Met_3:scan:649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329765", "EXTRACTSCAN": "8226", "SCANS": "8226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-b5168883772145bb3c94"}, "peaks": [[183.007599, 13.0], [183.008896, 41.0], [183.010193, 72.0], [183.011505, 100.0], [183.012894, 83.0], [183.014206, 50.0], [183.015503, 20.0], [184.018707, 14.0], [184.020096, 14.0], [325.163696, 14.0], [325.166809, 18.0], [325.170013, 32.0], [325.173096, 113.0], [325.1763, 378.0], [325.179413, 703.0], [325.182587, 999.0], [325.185699, 870.0], [325.188904, 533.0], [325.191986, 220.0], [325.19519, 68.0], [325.198303, 33.0], [325.201508, 31.0], [325.20459, 17.0], [326.185486, 12.0], [326.18869, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 310.1571 Da; putative annotation: N/A; putative formula: C20H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:7471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329766", "EXTRACTSCAN": "8227", "SCANS": "8227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9415000000-25cf725a23c40d68889f"}, "peaks": [[57.0331, 84.0], [59.012501, 242.0], [71.012497, 180.0], [73.028297, 31.0], [75.007401, 135.0], [85.028, 528.0], [87.007202, 65.0], [89.022797, 56.0], [91.409698, 24.0], [95.012398, 96.0], [96.992897, 25.0], [99.007202, 131.0], [103.002296, 48.0], [113.023003, 393.0], [115.002998, 36.0], [117.017799, 58.0], [123.400299, 23.0], [129.018005, 33.0], [131.048706, 58.0], [136.599792, 25.0], [142.621704, 26.0], [174.484894, 24.0], [175.023895, 56.0], [249.129196, 57.0], [263.147186, 30.0], [265.159698, 139.0], [297.151611, 32.0], [309.149414, 999.0], [310.349915, 28.0], [329.321899, 30.0], [485.180206, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 706.3776 Da; putative annotation: N/A; putative formula: C32H46N14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SEN24a:scan:7028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329767", "EXTRACTSCAN": "8228", "SCANS": "8228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hft-9822400000-b35d6a10e75f541b7413"}, "peaks": [[69.033096, 15.0], [71.012199, 647.0], [72.991501, 19.0], [73.027802, 161.0], [83.012299, 65.0], [85.027901, 241.0], [87.007202, 45.0], [87.043503, 70.0], [89.022797, 321.0], [92.191597, 43.0], [95.012299, 57.0], [96.958504, 607.0], [97.028, 28.0], [98.9543, 19.0], [99.007301, 117.0], [101.022797, 699.0], [101.029602, 31.0], [101.059303, 153.0], [111.007202, 30.0], [113.022903, 457.0], [113.030899, 15.0], [119.0336, 145.0], [125.022797, 65.0], [129.018402, 15.0], [131.0336, 30.0], [143.033798, 110.0], [151.736496, 16.0], [159.029205, 50.0], [160.035797, 17.0], [161.044205, 396.0], [179.054901, 54.0], [185.153305, 27.0], [191.018906, 37.0], [195.069702, 15.0], [205.0336, 16.0], [209.029099, 119.0], [255.197006, 105.0], [277.165588, 139.0], [278.691406, 16.0], [289.112, 44.0], [291.090515, 213.0], [297.207886, 78.0], [303.091492, 51.0], [351.216614, 18.0], [381.22699, 24.0], [399.239014, 724.0], [417.249908, 999.0], [459.259613, 113.0], [645.654114, 18.0], [739.835022, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 829.4082 Da; putative annotation: N/A; putative formula: C37H55N11O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1004.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent5:scan:6941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329768", "EXTRACTSCAN": "8229", "SCANS": "8229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-3900000010-f7db12389242bc066eb3"}, "peaks": [[71.012001, 237.0], [72.910301, 37.0], [72.991302, 678.0], [73.994797, 42.0], [75.007004, 58.0], [85.027802, 277.0], [87.006897, 39.0], [89.022499, 105.0], [92.189796, 116.0], [95.012001, 107.0], [101.022499, 118.0], [103.001999, 145.0], [105.017601, 275.0], [113.015297, 72.0], [113.022797, 999.0], [114.026299, 235.0], [115.027397, 90.0], [121.396698, 35.0], [128.409393, 36.0], [129.017303, 47.0], [131.0336, 115.0], [133.012299, 63.0], [138.932297, 35.0], [161.007706, 269.0], [161.227203, 42.0], [175.023193, 217.0], [193.033798, 851.0], [194.037598, 205.0], [195.038696, 182.0], [230.124802, 42.0], [234.526398, 49.0], [428.603088, 45.0], [726.97113, 45.0], [840.40918, 90.0], [841.417725, 76.0], [842.415771, 388.0], [1004.427429, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1067.6596 Da; putative annotation: N/A; putative formula: C66H89N3O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1228.710000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW13_PLANK_NEG:scan:5961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329769", "EXTRACTSCAN": "8230", "SCANS": "8230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-5945000000-91fe4f61ebb470b83dba"}, "peaks": [[51.468201, 19.0], [54.794601, 18.0], [59.013901, 45.0], [69.034599, 22.0], [71.013802, 255.0], [73.029503, 194.0], [81.034798, 19.0], [83.013702, 32.0], [85.029404, 133.0], [87.008797, 75.0], [89.0243, 173.0], [97.029503, 77.0], [101.024399, 482.0], [101.032097, 35.0], [113.024498, 335.0], [113.033798, 30.0], [119.035301, 64.0], [131.035004, 32.0], [143.0354, 72.0], [161.045593, 534.0], [179.055801, 193.0], [221.039398, 39.0], [221.066498, 749.0], [263.076996, 50.0], [383.11911, 999.0], [467.39389, 21.0], [548.503296, 27.0], [724.536926, 140.0], [1228.708252, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 745.5093 Da; putative annotation: N/A; putative formula: C38H71N3O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1468.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-4_Neg_high:scan:6602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329770", "EXTRACTSCAN": "8231", "SCANS": "8231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009100200-a333228a9274f6a2e103"}, "peaks": [[178.281998, 36.0], [178.283295, 35.0], [178.289703, 27.0], [178.290894, 57.0], [178.292206, 73.0], [178.293503, 55.0], [259.239288, 47.0], [259.241486, 63.0], [259.243713, 49.0], [259.246002, 28.0], [303.210205, 40.0], [303.213104, 40.0], [303.215912, 29.0], [303.218689, 33.0], [303.221588, 97.0], [303.224396, 337.0], [303.227203, 665.0], [303.230103, 999.0], [303.23291, 945.0], [303.235687, 594.0], [303.238586, 270.0], [303.241394, 72.0], [304.230194, 41.0], [304.233093, 65.0], [304.235901, 66.0], [304.2388, 42.0], [329.244995, 40.0], [329.248199, 41.0], [418.260986, 28.0], [418.265594, 48.0], [418.270203, 59.0], [418.274811, 43.0], [436.270905, 70.0], [436.275787, 123.0], [436.280701, 162.0], [436.285492, 126.0], [436.290405, 74.0], [462.292206, 30.0], [462.297607, 31.0], [722.482117, 59.0], [722.492493, 154.0], [722.50293, 256.0], [722.513428, 292.0], [722.523804, 203.0], [722.53418, 108.0], [722.544617, 34.0], [749.518127, 32.0], [749.529175, 41.0], [750.521484, 27.0], [750.532471, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 336.1456 Da; putative annotation: N/A; putative formula: C14H29N2OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_2_NEG_C18:scan:4463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329771", "EXTRACTSCAN": "8232", "SCANS": "8232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4922000000-47066d30766ed1f4360f"}, "peaks": [[59.0135, 901.0], [71.013496, 121.0], [83.013603, 176.0], [87.137299, 112.0], [89.0243, 203.0], [100.0401, 492.0], [101.023697, 216.0], [103.535599, 115.0], [112.040199, 999.0], [119.034599, 176.0], [128.035202, 236.0], [143.035095, 320.0], [191.945602, 221.0], [202.072098, 618.0], [224.946503, 130.0], [353.146393, 711.0], [392.156891, 150.0], [556.226929, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 336.1777 Da; putative annotation: N/A; putative formula: C20H24N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:10747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329772", "EXTRACTSCAN": "8233", "SCANS": "8233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4559000000-b76b50ac994ba4e49c67"}, "peaks": [[51.063301, 21.0], [51.132401, 25.0], [53.225201, 25.0], [60.627701, 23.0], [60.900299, 30.0], [63.255299, 27.0], [71.012901, 26.0], [73.386299, 25.0], [77.404701, 29.0], [78.434799, 25.0], [82.476799, 32.0], [83.049698, 242.0], [89.405502, 27.0], [91.912697, 54.0], [99.928902, 27.0], [109.029404, 79.0], [120.8367, 34.0], [121.029404, 294.0], [132.507294, 27.0], [147.045197, 80.0], [154.623093, 30.0], [161.060501, 42.0], [173.117996, 60.0], [175.888901, 38.0], [179.071198, 69.0], [187.133896, 79.0], [205.086899, 586.0], [206.090698, 81.0], [215.129105, 67.0], [230.185104, 32.0], [311.128601, 41.0], [327.123596, 999.0], [328.126801, 199.0], [355.118011, 83.0], [399.806702, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 283.0898 Da; putative annotation: N/A; putative formula: C7H5N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "610.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:10460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329773", "EXTRACTSCAN": "8234", "SCANS": "8234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-8789010000-742f358a4fd216223d1b"}, "peaks": [[51.2761, 43.0], [51.8162, 41.0], [52.084, 45.0], [53.110298, 44.0], [59.013199, 79.0], [61.987801, 385.0], [70.2267, 48.0], [71.013496, 103.0], [73.759499, 42.0], [83.050003, 211.0], [86.037201, 50.0], [87.044899, 74.0], [89.0243, 83.0], [91.913696, 126.0], [109.029503, 77.0], [121.029602, 483.0], [123.954597, 52.0], [128.048401, 51.0], [140.426605, 48.0], [147.045395, 78.0], [149.060806, 128.0], [169.014297, 93.0], [175.095993, 57.0], [179.071793, 86.0], [192.390793, 58.0], [203.071701, 66.0], [205.086899, 881.0], [206.090195, 126.0], [226.522903, 49.0], [286.28299, 55.0], [296.056793, 104.0], [327.123505, 999.0], [327.139801, 77.0], [328.104401, 53.0], [328.128204, 166.0], [350.061798, 59.0], [352.220703, 61.0], [481.161285, 63.0], [481.804901, 57.0], [547.219177, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 266.0992 Da; putative annotation: N/A; putative formula: C15H14N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:8746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329774", "EXTRACTSCAN": "8235", "SCANS": "8235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2549000000-d087d850588204bbd5fd"}, "peaks": [[51.289299, 11.0], [58.763, 12.0], [59.012901, 13.0], [59.279701, 12.0], [63.562698, 11.0], [66.050301, 11.0], [82.610802, 13.0], [83.049599, 270.0], [84.053001, 17.0], [84.901604, 13.0], [85.0289, 20.0], [87.044601, 17.0], [89.024002, 15.0], [89.297501, 13.0], [103.039703, 84.0], [109.029198, 72.0], [110.720596, 13.0], [115.040001, 26.0], [115.920601, 21.0], [121.029198, 359.0], [121.033401, 25.0], [122.0326, 27.0], [125.0242, 17.0], [129.019302, 19.0], [130.944, 18.0], [145.0504, 22.0], [147.0448, 91.0], [151.003403, 29.0], [166.051804, 14.0], [169.013702, 23.0], [177.989502, 14.0], [178.8927, 14.0], [179.070999, 106.0], [205.0867, 750.0], [205.096405, 34.0], [206.090103, 84.0], [209.190506, 16.0], [280.836304, 15.0], [289.612701, 15.0], [300.028503, 24.0], [301.034607, 18.0], [306.674988, 15.0], [327.108612, 13.0], [327.123505, 999.0], [327.143311, 31.0], [328.127014, 265.0], [356.992493, 28.0], [384.987213, 286.0], [385.990814, 56.0], [581.602112, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 470.199 Da; putative annotation: N/A; putative formula: C24H30N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "893.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_RA12_01_8262:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329775", "EXTRACTSCAN": "8236", "SCANS": "8236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0300900000-add229fa6b92bd23e181"}, "peaks": [[89.024902, 28.0], [99.009804, 19.0], [101.026001, 35.0], [113.022301, 17.0], [119.0336, 29.0], [131.036697, 34.0], [149.045502, 178.0], [161.044296, 17.0], [179.054504, 19.0], [191.056, 115.0], [221.066193, 24.0], [251.077301, 31.0], [293.089386, 21.0], [423.187897, 999.0], [424.194702, 95.0], [469.188385, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381043-01_C21H28O13_Hexopyranose, 2-O-hexopyranosyl-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- (delta mass: 326.0954 Da; putative annotation: N/A; putative formula: C12H23O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_RC11_01_8274:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329776", "EXTRACTSCAN": "8237", "SCANS": "8237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0929-0984000000-6e236fee0d4b5296aa21"}, "peaks": [[85.029602, 122.0], [103.184799, 21.0], [113.023102, 512.0], [119.048897, 127.0], [121.055, 32.0], [139.004395, 60.0], [143.031097, 27.0], [145.026901, 357.0], [161.021698, 117.0], [161.057602, 220.0], [162.030807, 25.0], [163.041, 687.0], [164.048706, 25.0], [168.977097, 31.0], [177.056107, 166.0], [178.996704, 36.0], [187.047394, 50.0], [200.301498, 19.0], [203.028503, 46.0], [205.051102, 581.0], [206.058304, 103.0], [229.051498, 23.0], [233.075897, 22.0], [235.060303, 405.0], [236.069397, 25.0], [252.064499, 60.0], [265.070801, 999.0], [266.077789, 77.0], [307.0849, 236.0], [322.894012, 29.0], [323.079407, 59.0], [325.0914, 827.0], [325.298401, 15.0], [326.108887, 76.0], [326.2453, 27.0], [327.733887, 11.0], [383.104095, 25.0], [487.139008, 75.0], [604.200317, 38.0], [651.239197, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sayaendoside (delta mass: 416.1553 Da; putative annotation: N/A; putative formula: C17H28N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8315:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329777", "EXTRACTSCAN": "8238", "SCANS": "8238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0900600000-ff15e13ccfaa4dbafe63"}, "peaks": [[89.023804, 41.0], [99.007301, 117.0], [101.024597, 35.0], [113.023201, 189.0], [119.030197, 21.0], [119.145203, 11.0], [131.043701, 29.0], [143.033096, 46.0], [149.044495, 258.0], [161.043594, 233.0], [162.049194, 10.0], [179.054794, 47.0], [191.053894, 562.0], [192.055099, 18.0], [229.095993, 10.0], [233.065903, 104.0], [283.118286, 12.0], [293.082092, 24.0], [311.105896, 12.0], [414.916504, 11.0], [415.162415, 999.0], [416.168701, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdesmethoxycurcumin (delta mass: 622.297 Da; putative annotation: N/A; putative formula: C29H46N6O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8413:scan:303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329778", "EXTRACTSCAN": "8239", "SCANS": "8239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0917300000-6aa3882513dfba7e45af"}, "peaks": [[71.014702, 33.0], [83.014297, 17.0], [85.028397, 36.0], [87.0065, 10.0], [97.029404, 12.0], [101.022797, 53.0], [103.038002, 11.0], [113.021004, 12.0], [115.036499, 11.0], [119.034401, 34.0], [125.023598, 149.0], [127.040497, 19.0], [133.064407, 319.0], [143.032501, 61.0], [145.047806, 52.0], [151.314804, 10.0], [163.059402, 470.0], [164.061096, 23.0], [205.068207, 31.0], [229.074493, 18.0], [247.081696, 128.0], [259.075897, 13.0], [289.091705, 34.0], [307.102814, 999.0], [308.104492, 69.0], [441.178986, 136.0], [442.170288, 22.0], [487.180695, 245.0], [488.188995, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 90.0312 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329779", "EXTRACTSCAN": "8240", "SCANS": "8240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-03a2db7d768685c95201"}, "peaks": [[56.668098, 10.0], [59.8503, 11.0], [60.9925, 17.0], [72.992599, 27.0], [73.028999, 33.0], [85.029099, 18.0], [86.1884, 12.0], [88.987701, 257.0], [89.021301, 31.0], [89.024101, 999.0], [89.026901, 30.0], [90.027397, 43.0], [93.034302, 110.0], [99.008598, 24.0], [102.056099, 39.0], [111.045097, 72.0], [115.003601, 29.0], [127.161301, 12.0], [129.018997, 13.0], [137.024506, 39.0], [155.034805, 31.0], [160.7715, 12.0], [173.045395, 372.0], [174.048492, 26.0], [174.077194, 51.0], [179.903793, 12.0], [181.878296, 13.0], [193.651306, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 2',3'-cyclic monophosphate (delta mass: 97.9781 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082794:20101205_13_neg_16:scan:603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329780", "EXTRACTSCAN": "8241", "SCANS": "8241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0619000000-a7b390f42cb00de0262a"}, "peaks": [[134.047501, 640.0], [135.049805, 14.0], [158.925705, 60.0], [272.956512, 120.0], [290.967285, 24.0], [328.044312, 999.0], [329.047913, 37.0], [426.022095, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 150.0943 Da; putative annotation: N/A; putative formula: C10H15O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2575:scan:3825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329781", "EXTRACTSCAN": "8242", "SCANS": "8242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015i-0925000000-c54c72a9cefeb22805b5"}, "peaks": [[131.080093, 578.0], [131.088501, 64.0], [156.072098, 140.0], [160.060898, 177.0], [178.076096, 225.0], [185.063797, 382.0], [203.069107, 240.0], [239.049805, 173.0], [317.146515, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:14392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329782", "EXTRACTSCAN": "8243", "SCANS": "8243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4404009000-97d287a8576c48ce42fe"}, "peaks": [[59.014, 170.0], [71.014099, 159.0], [74.026802, 45.0], [89.024101, 242.0], [101.024902, 182.0], [113.024902, 106.0], [116.490303, 41.0], [119.035004, 57.0], [143.035995, 50.0], [161.0466, 69.0], [179.056396, 203.0], [195.282196, 46.0], [221.066299, 62.0], [233.742203, 40.0], [341.107086, 75.0], [383.118713, 343.0], [384.124603, 290.0], [486.169098, 40.0], [540.140381, 51.0], [665.210083, 276.0], [666.21759, 999.0], [667.215881, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 324.1037 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_17_HILICneg:scan:14509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329783", "EXTRACTSCAN": "8244", "SCANS": "8244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nvu-3922020100-5a526cd4e71ae21b0b7e"}, "peaks": [[71.014503, 171.0], [73.029602, 208.0], [89.024803, 268.0], [97.029602, 214.0], [97.177696, 103.0], [97.3927, 88.0], [99.0093, 90.0], [101.024902, 551.0], [113.024902, 261.0], [115.439003, 95.0], [119.035896, 138.0], [127.831398, 82.0], [131.070694, 93.0], [143.0354, 136.0], [161.045807, 999.0], [162.974503, 92.0], [163.001694, 123.0], [179.056702, 512.0], [180.435501, 103.0], [182.825699, 101.0], [198.643799, 103.0], [221.067307, 726.0], [236.042999, 101.0], [253.055603, 97.0], [281.088715, 112.0], [341.106812, 548.0], [383.121002, 432.0], [425.133209, 211.0], [503.159607, 261.0], [545.170105, 444.0], [587.182495, 371.0], [665.205627, 122.0], [669.955383, 96.0], [707.227783, 540.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 190.1272 Da; putative annotation: N/A; putative formula: C13H19O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060080:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329784", "EXTRACTSCAN": "8245", "SCANS": "8245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-16be852b89524da0c893"}, "peaks": [[113.024498, 53.0], [131.035095, 50.0], [163.024704, 17.0], [175.024796, 42.0], [193.0354, 999.0], [302.140594, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 522.3195 Da; putative annotation: N/A; putative formula: C29H46O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "842.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329785", "EXTRACTSCAN": "8246", "SCANS": "8246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0609000000-75d065a341b929ce10ae"}, "peaks": [[126.090897, 15.0], [130.085907, 48.0], [161.096207, 14.0], [163.111603, 653.0], [191.106796, 18.0], [276.196808, 69.0], [320.186707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 41.9881 Da; putative annotation: N/A; putative formula: C5H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H1_118:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329786", "EXTRACTSCAN": "8247", "SCANS": "8247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-d64fff6097d6b43995ff"}, "peaks": [[59.012901, 151.0], [69.4328, 22.0], [71.0131, 96.0], [71.384399, 21.0], [73.0289, 53.0], [78.954102, 29.0], [78.964996, 63.0], [85.029099, 71.0], [89.023804, 36.0], [96.976097, 30.0], [101.0243, 269.0], [113.0243, 40.0], [122.130997, 27.0], [131.034805, 39.0], [138.964401, 98.0], [142.029694, 25.0], [143.034805, 40.0], [144.366196, 28.0], [162.941895, 160.0], [163.047394, 29.0], [163.0513, 21.0], [163.061203, 999.0], [180.952499, 99.0], [185.043198, 138.0], [203.054199, 34.0], [205.016403, 143.0], [205.050003, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 100.9438 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:BLANK-_1:scan:2515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329787", "EXTRACTSCAN": "8248", "SCANS": "8248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1509000000-38e549c931f96ede4afc"}, "peaks": [[61.988499, 221.0], [99.925598, 15.0], [119.051003, 27.0], [170.005005, 23.0], [183.012207, 574.0], [184.015198, 35.0], [185.006195, 51.0], [197.028107, 20.0], [225.060806, 10.0], [325.184204, 999.0], [326.186096, 31.0], [339.201813, 14.0], [341.198608, 128.0], [426.112915, 22.0], [426.185699, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 339.2445 Da; putative annotation: N/A; putative formula: C18H34N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "664.437000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G3_2-:scan:2565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329788", "EXTRACTSCAN": "8249", "SCANS": "8249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0509000000-206c78d00196b22e4d44"}, "peaks": [[73.045097, 19.0], [75.070198, 17.0], [79.757103, 20.0], [119.050598, 36.0], [137.121201, 19.0], [183.011505, 504.0], [184.020798, 42.0], [193.992706, 18.0], [197.028305, 39.0], [325.183014, 999.0], [326.185791, 41.0], [659.292175, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 434.2165 Da; putative annotation: N/A; putative formula: C21H30N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:11416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329789", "EXTRACTSCAN": "8250", "SCANS": "8250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4968100000-056cf475a14d6aad5b9a"}, "peaks": [[50.686001, 48.0], [64.090797, 52.0], [66.518204, 55.0], [79.712799, 63.0], [83.049896, 226.0], [91.913399, 125.0], [92.901398, 59.0], [97.975998, 64.0], [105.651299, 64.0], [108.262703, 66.0], [109.029404, 103.0], [112.985703, 125.0], [120.713799, 53.0], [121.029701, 312.0], [122.736198, 79.0], [129.876999, 63.0], [145.576096, 57.0], [147.045197, 113.0], [164.872604, 59.0], [169.014496, 116.0], [179.071304, 72.0], [184.233398, 61.0], [192.630402, 72.0], [192.982895, 67.0], [205.086899, 812.0], [241.334396, 63.0], [246.069199, 59.0], [286.5224, 65.0], [291.356903, 62.0], [327.123596, 999.0], [328.127502, 205.0], [374.249115, 83.0], [377.352386, 76.0], [419.770905, 72.0], [477.177887, 124.0], [634.347412, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 34.0053 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Final:scan:11226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329790", "EXTRACTSCAN": "8251", "SCANS": "8251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-5940000000-9fa9da15afe6e75a00cd"}, "peaks": [[55.345001, 23.0], [59.091099, 23.0], [60.369999, 22.0], [66.1931, 22.0], [67.071999, 24.0], [69.215401, 21.0], [78.4963, 27.0], [81.476799, 22.0], [83.049599, 513.0], [84.053001, 33.0], [84.464203, 23.0], [90.107201, 24.0], [91.9132, 34.0], [93.033897, 26.0], [94.915901, 26.0], [112.985497, 103.0], [136.047607, 25.0], [139.276306, 27.0], [158.044495, 23.0], [164.071594, 78.0], [172.965897, 25.0], [189.091904, 999.0], [189.100098, 51.0], [190.095398, 149.0], [193.433105, 27.0], [195.770294, 29.0], [228.5289, 26.0], [230.765594, 27.0], [231.972, 26.0], [295.133698, 494.0], [295.149414, 42.0], [296.137085, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 114.0116 Da; putative annotation: N/A; putative formula: CH2N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B3:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329791", "EXTRACTSCAN": "8252", "SCANS": "8252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7790000000-33cd9cedfd1e077d00ce"}, "peaks": [[59.014198, 649.0], [71.014099, 566.0], [72.993599, 239.0], [73.0298, 344.0], [85.0298, 433.0], [87.0093, 975.0], [95.050903, 263.0], [100.934097, 330.0], [101.024803, 298.0], [105.019897, 336.0], [109.0298, 255.0], [113.025101, 427.0], [131.0159, 767.0], [187.020203, 582.0], [191.035095, 256.0], [201.129303, 209.0], [203.036896, 648.0], [205.159393, 216.0], [219.1147, 379.0], [263.033997, 312.0], [263.071106, 304.0], [263.104309, 999.0], [263.134705, 684.0], [263.17099, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 622.3478 Da; putative annotation: N/A; putative formula: C33H46N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329792", "EXTRACTSCAN": "8253", "SCANS": "8253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0409000000-6163023e886727f8e70c"}, "peaks": [[79.956596, 23.0], [119.050102, 51.0], [183.011902, 420.0], [184.020096, 13.0], [325.184204, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 225.1111 Da; putative annotation: N/A; putative formula: C10H15N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329793", "EXTRACTSCAN": "8254", "SCANS": "8254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7974300000-b7dc6793c23b932bfee9"}, "peaks": [[51.892799, 36.0], [54.712101, 34.0], [59.014198, 699.0], [59.667702, 43.0], [60.017502, 86.0], [71.014099, 349.0], [72.0177, 75.0], [85.0299, 62.0], [89.024803, 595.0], [90.028503, 54.0], [98.456398, 36.0], [99.046097, 44.0], [101.024803, 269.0], [113.025101, 230.0], [114.028503, 61.0], [119.0355, 278.0], [120.039703, 43.0], [127.672897, 41.0], [135.119598, 81.0], [136.121704, 52.0], [143.036407, 39.0], [143.945602, 35.0], [155.586899, 38.0], [161.047394, 65.0], [161.098694, 44.0], [162.101105, 77.0], [162.323807, 48.0], [179.057297, 124.0], [179.108505, 559.0], [180.060303, 39.0], [180.111694, 496.0], [223.098404, 993.0], [224.101898, 999.0], [265.107208, 42.0], [266.113586, 75.0], [282.107788, 55.0], [296.116211, 42.0], [323.114197, 59.0], [324.118805, 143.0], [325.121094, 152.0], [326.124115, 143.0], [354.128906, 133.0], [355.13089, 160.0], [356.135803, 243.0], [360.179108, 44.0], [386.153809, 183.0], [403.161804, 250.0], [404.165314, 753.0], [409.468414, 39.0], [566.220276, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 43.7807 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.800000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-4d-1_IR002__192:scan:1434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329794", "EXTRACTSCAN": "8255", "SCANS": "8255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-0487aaff47f90dda6b94"}, "peaks": [[57.032902, 44.0], [65.001503, 42.0], [67.017097, 15.0], [68.996399, 36.0], [78.917099, 431.0], [81.032799, 27.0], [83.0121, 360.0], [93.032799, 23.0], [107.012199, 103.0], [109.027802, 281.0], [125.022903, 253.0], [127.997398, 11.0], [137.022903, 46.0], [151.002197, 559.0], [153.017899, 999.0], [155.008102, 89.0], [196.799698, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 79.946 Da; putative annotation: N/A; putative formula: HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C3:scan:603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329795", "EXTRACTSCAN": "8256", "SCANS": "8256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-1930000000-53db3642e7e0cbc0fc39"}, "peaks": [[79.957703, 319.0], [80.9655, 45.0], [122.038803, 449.0], [124.017998, 12.0], [134.038895, 11.0], [135.0466, 60.0], [137.026703, 21.0], [137.053894, 17.0], [137.062103, 999.0], [154.028702, 14.0], [155.108902, 77.0], [157.087997, 21.0], [171.103806, 144.0], [199.098999, 16.0], [217.001694, 13.0], [217.018204, 394.0], [217.108795, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 173.0427 Da; putative annotation: N/A; putative formula: C7H12NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_78:scan:40273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329796", "EXTRACTSCAN": "8257", "SCANS": "8257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0290000000-c432971391a93058a2c3"}, "peaks": [[142.000305, 240.0], [172.019196, 337.0], [185.050201, 287.0], [199.030396, 226.0], [199.030396, 282.0], [200.438202, 112.0], [225.046799, 195.0], [227.060394, 465.0], [227.465195, 55.0], [227.623398, 21.0], [230.021896, 199.0], [253.040207, 214.0], [256.026093, 264.0], [270.907196, 57.0], [271.048492, 591.0], [271.051086, 353.0], [271.051086, 384.0], [271.051086, 423.0], [271.051086, 999.0], [271.053711, 218.0], [271.650391, 143.0], [272.048615, 278.0], [272.360504, 59.0], [274.754395, 121.0], [315.347412, 71.0], [315.4151, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 68.0272 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:6546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329797", "EXTRACTSCAN": "8258", "SCANS": "8258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9400000000-d0fd6913776dbb7d657a"}, "peaks": [[55.641499, 19.0], [57.550201, 21.0], [58.004501, 48.0], [58.354, 22.0], [58.822102, 23.0], [59.012299, 999.0], [61.6548, 21.0], [71.012299, 746.0], [72.991402, 74.0], [73.027901, 143.0], [73.763901, 21.0], [75.006699, 23.0], [83.012299, 45.0], [85.027901, 259.0], [87.007103, 80.0], [88.633499, 23.0], [89.022903, 683.0], [92.107903, 84.0], [92.113503, 39.0], [95.012398, 80.0], [99.007301, 40.0], [101.023003, 564.0], [113.022903, 629.0], [119.033798, 287.0], [124.007103, 25.0], [124.015503, 35.0], [126.1623, 24.0], [141.082108, 26.0], [143.033798, 105.0], [161.0448, 141.0], [179.054993, 59.0], [291.128998, 26.0], [380.785309, 26.0], [399.235992, 37.0], [446.40741, 28.0], [465.098389, 32.0], [543.282715, 100.0], [553.278381, 28.0], [561.291809, 205.0], [598.243286, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 339.6647 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:QC2:scan:6678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329798", "EXTRACTSCAN": "8259", "SCANS": "8259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-7910000000-9c8842592ab0c19f550b"}, "peaks": [[51.526299, 68.0], [71.012299, 198.0], [72.991501, 344.0], [75.007202, 196.0], [83.802803, 83.0], [85.027802, 401.0], [92.110901, 266.0], [95.012299, 96.0], [100.9869, 151.0], [103.001999, 109.0], [105.017799, 97.0], [113.023003, 999.0], [131.306305, 93.0], [175.023804, 282.0], [193.035294, 258.0], [194.055405, 85.0], [221.403107, 93.0], [250.953903, 84.0], [257.415588, 85.0], [280.446503, 100.0], [414.588989, 91.0], [506.179993, 98.0], [506.259705, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 137.0487 Da; putative annotation: N/A; putative formula: C7H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329799", "EXTRACTSCAN": "8260", "SCANS": "8260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adl-4945000000-a9d1d840ad33bd76f28b"}, "peaks": [[52.969299, 27.0], [58.029499, 67.0], [61.5424, 25.0], [70.3918, 135.0], [72.538101, 26.0], [74.024696, 230.0], [78.959, 31.0], [84.045403, 31.0], [86.024696, 60.0], [87.056297, 49.0], [97.040497, 40.0], [99.056702, 206.0], [102.474403, 27.0], [127.051598, 31.0], [128.035294, 563.0], [135.056396, 41.0], [143.046204, 710.0], [146.046204, 43.0], [160.007294, 170.0], [177.034195, 37.0], [179.0466, 166.0], [210.088303, 139.0], [222.687805, 26.0], [226.4897, 27.0], [254.078506, 209.0], [272.089111, 326.0], [288.066498, 177.0], [306.076599, 999.0], [382.455994, 31.0], [443.227692, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 200.0685 Da; putative annotation: N/A; putative formula: C9H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:1702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329800", "EXTRACTSCAN": "8261", "SCANS": "8261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-9804000000-b9e65f3a1259f3050610"}, "peaks": [[54.078602, 49.0], [59.012501, 965.0], [61.1674, 50.0], [69.749901, 233.0], [70.691498, 51.0], [71.012398, 638.0], [72.991898, 92.0], [73.028099, 152.0], [85.028099, 148.0], [85.549896, 51.0], [89.023102, 216.0], [93.6054, 51.0], [95.049004, 98.0], [96.780296, 78.0], [97.028198, 80.0], [97.209, 47.0], [98.264801, 52.0], [101.023102, 217.0], [111.0075, 386.0], [111.080101, 126.0], [112.751801, 50.0], [113.023003, 82.0], [137.022995, 81.0], [137.059601, 79.0], [139.074997, 151.0], [151.075394, 96.0], [155.069901, 64.0], [163.061401, 69.0], [181.049896, 156.0], [181.070694, 792.0], [183.065002, 146.0], [199.060196, 239.0], [230.819397, 59.0], [242.958099, 59.0], [268.697113, 61.0], [281.952209, 52.0], [319.138611, 322.0], [333.119385, 81.0], [345.118713, 98.0], [363.084808, 85.0], [363.1297, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 342.8211 Da; putative annotation: N/A; putative formula: HN3O7P4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.930000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000785:scan:3222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329801", "EXTRACTSCAN": "8262", "SCANS": "8262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2319000000-66b8e0ec472a38f32852"}, "peaks": [[59.012501, 136.0], [66.184097, 28.0], [71.012398, 32.0], [89.022903, 130.0], [94.923897, 28.0], [101.023102, 33.0], [113.0233, 29.0], [115.038696, 10.0], [116.970901, 10.0], [119.033501, 58.0], [143.034103, 27.0], [152.995193, 13.0], [161.044907, 50.0], [179.055695, 206.0], [180.058701, 12.0], [255.233902, 14.0], [279.232208, 15.0], [281.247803, 46.0], [282.250488, 12.0], [283.265411, 116.0], [303.234589, 10.0], [341.108307, 999.0], [341.203888, 11.0], [341.221802, 23.0], [342.111389, 119.0], [593.126221, 78.0], [594.127502, 47.0], [631.479126, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine (delta mass: 319.0691 Da; putative annotation: N/A; putative formula: C15H13NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1F:scan:1201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329802", "EXTRACTSCAN": "8263", "SCANS": "8263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0391000000-01b3685266dff49e4c82"}, "peaks": [[60.535198, 11.0], [64.239601, 10.0], [82.396103, 10.0], [86.409302, 12.0], [109.997803, 11.0], [114.551598, 11.0], [133.014999, 25.0], [140.102097, 11.0], [150.041901, 364.0], [173.456604, 17.0], [173.463303, 11.0], [205.306793, 10.0], [212.492798, 13.0], [231.286102, 10.0], [282.084412, 999.0], [282.0979, 13.0], [282.10321, 14.0], [318.060913, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 85.0892 Da; putative annotation: N/A; putative formula: C5H11N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D5_NEG:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329803", "EXTRACTSCAN": "8264", "SCANS": "8264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0930000000-0216341e70c6abc66f14"}, "peaks": [[54.7164, 25.0], [56.890202, 27.0], [67.454803, 24.0], [69.539703, 27.0], [88.020897, 24.0], [103.2827, 32.0], [110.024101, 80.0], [116.048401, 27.0], [123.381798, 31.0], [140.034103, 63.0], [153.029602, 999.0], [164.070908, 103.0], [166.715103, 26.0], [181.401703, 27.0], [183.040298, 91.0], [187.0923, 34.0], [229.4039, 29.0], [243.061096, 532.0], [243.074402, 48.0], [278.459198, 31.0], [317.340515, 29.0], [328.038605, 53.0], [328.151093, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 60.0977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "149.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-3-E048_IR002__197:scan:6207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329804", "EXTRACTSCAN": "8265", "SCANS": "8265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-9200000000-bb2b2f417bf301b259dd"}, "peaks": [[57.032902, 17.0], [58.004398, 75.0], [59.012199, 999.0], [71.012199, 728.0], [72.991501, 73.0], [85.027802, 64.0], [87.007103, 28.0], [89.022797, 118.0], [101.022697, 24.0], [149.121994, 531.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 250.121 Da; putative annotation: N/A; putative formula: C7H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329805", "EXTRACTSCAN": "8266", "SCANS": "8266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-9430100000-bb24b46de9789366875f"}, "peaks": [[55.017601, 35.0], [55.162498, 34.0], [56.3256, 31.0], [57.033199, 129.0], [59.0126, 505.0], [63.334202, 31.0], [70.469299, 38.0], [71.012604, 497.0], [72.991798, 209.0], [73.028198, 75.0], [75.007401, 548.0], [79.955597, 39.0], [85.028198, 999.0], [86.313599, 35.0], [87.007301, 272.0], [89.023003, 132.0], [95.012604, 189.0], [99.007301, 187.0], [100.056198, 35.0], [101.0233, 74.0], [103.002296, 122.0], [103.3535, 35.0], [113.023102, 883.0], [115.001999, 69.0], [117.018204, 115.0], [129.017807, 66.0], [131.034195, 58.0], [131.224197, 36.0], [135.044098, 142.0], [136.051697, 82.0], [137.059601, 40.0], [141.930695, 36.0], [157.013107, 39.0], [175.023499, 114.0], [190.063293, 56.0], [193.0345, 130.0], [205.085907, 88.0], [205.122894, 965.0], [249.077103, 175.0], [249.1129, 257.0], [249.134995, 38.0], [425.1875, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,4Z)-9-Oxooctadeca-2,4-dienoic acid (delta mass: 18.1886 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:1122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329806", "EXTRACTSCAN": "8267", "SCANS": "8267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1930000000-8bda2ec78f3dd4054c6f"}, "peaks": [[57.033199, 204.0], [59.012299, 117.0], [67.840401, 35.0], [83.048798, 24.0], [97.0644, 53.0], [109.064201, 26.0], [111.079597, 12.0], [113.095497, 999.0], [113.102203, 14.0], [114.099098, 19.0], [123.079399, 11.0], [125.095901, 153.0], [135.115707, 20.0], [139.111298, 121.0], [141.091293, 11.0], [141.126205, 40.0], [149.096695, 70.0], [165.126099, 12.0], [167.106293, 121.0], [171.099899, 29.0], [177.126495, 46.0], [179.106003, 89.0], [185.116699, 249.0], [195.138397, 176.0], [197.118103, 67.0], [223.132599, 99.0], [249.222397, 81.0], [293.210785, 798.0], [294.213104, 35.0], [311.168396, 76.0], [311.220093, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 205.1578 Da; putative annotation: N/A; putative formula: C12H19N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329807", "EXTRACTSCAN": "8268", "SCANS": "8268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-e8aab9bfeae32f8ca64a"}, "peaks": [[118.029701, 24.0], [119.049004, 31.0], [119.0718, 12.0], [120.045197, 30.0], [132.047897, 13.0], [134.056, 13.0], [144.043396, 62.0], [147.030396, 89.0], [160.039795, 105.0], [161.545898, 44.0], [162.054199, 999.0], [162.084305, 15.0], [188.034698, 63.0], [206.0448, 129.0], [257.179504, 31.0], [367.190399, 37.0], [367.212402, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 662.2255 Da; putative annotation: N/A; putative formula: C32H35N6O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329808", "EXTRACTSCAN": "8269", "SCANS": "8269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-8910000000-d808dfca98ff82cb2505"}, "peaks": [[59.009399, 13.0], [59.012501, 475.0], [59.015499, 12.0], [69.032997, 12.0], [71.012398, 580.0], [72.991699, 31.0], [73.028099, 112.0], [81.033096, 20.0], [83.012497, 52.0], [85.028, 199.0], [85.033096, 12.0], [87.007301, 116.0], [89.023003, 999.0], [95.012398, 58.0], [96.958702, 21.0], [97.027901, 54.0], [99.007401, 69.0], [101.023003, 735.0], [111.007401, 21.0], [113.014999, 12.0], [113.023003, 600.0], [115.039001, 18.0], [119.0336, 422.0], [121.028198, 13.0], [125.023102, 188.0], [127.038803, 12.0], [131.033707, 84.0], [141.0186, 16.0], [143.033707, 148.0], [149.044403, 40.0], [161.044403, 201.0], [167.034302, 15.0], [179.054993, 355.0], [185.045303, 21.0], [193.070694, 57.0], [203.056107, 22.0], [211.001099, 16.0], [221.065994, 450.0], [222.069794, 14.0], [245.067307, 17.0], [249.061905, 15.0], [263.076508, 32.0], [337.11319, 17.0], [355.124115, 70.0], [365.110901, 12.0], [383.11911, 170.0], [499.163788, 16.0], [517.178101, 38.0], [545.171509, 16.0], [679.231506, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 294.147 Da; putative annotation: N/A; putative formula: C11H19N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F10:scan:956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329809", "EXTRACTSCAN": "8270", "SCANS": "8270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11vi-8902000000-72f12bfb9a06588e45d8"}, "peaks": [[53.426998, 112.0], [59.013199, 999.0], [71.013397, 569.0], [73.028999, 220.0], [81.726601, 145.0], [85.029198, 245.0], [89.0242, 309.0], [90.063301, 145.0], [94.835503, 144.0], [101.024399, 659.0], [103.003601, 506.0], [103.014801, 200.0], [113.0252, 156.0], [119.0354, 151.0], [125.0606, 155.0], [125.096802, 165.0], [165.092102, 753.0], [171.102493, 284.0], [279.345886, 139.0], [311.149689, 888.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11S-Hydroxy-5Z,8Z,12E,14Z-eicosatetraenoic acid (delta mass: 67.9896 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:10780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329810", "EXTRACTSCAN": "8271", "SCANS": "8271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0916000000-0b82dd7e5d55f6acd909"}, "peaks": [[59.013599, 109.0], [110.559502, 24.0], [149.097504, 70.0], [151.113007, 57.0], [159.369202, 20.0], [167.1082, 999.0], [207.101395, 101.0], [211.135101, 23.0], [230.093903, 37.0], [257.228088, 45.0], [262.974091, 26.0], [301.219513, 73.0], [319.230408, 495.0], [341.211792, 153.0], [359.209991, 29.0], [387.211304, 36.0], [387.30661, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 246.0734 Da; putative annotation: N/A; putative formula: C10H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:5163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329811", "EXTRACTSCAN": "8272", "SCANS": "8272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9821000000-3c1f3e3605fe8ac05432"}, "peaks": [[55.018902, 63.0], [57.034401, 41.0], [59.013802, 712.0], [59.0173, 47.0], [71.008797, 30.0], [71.013802, 941.0], [71.215202, 24.0], [73.029503, 400.0], [83.013702, 151.0], [85.029404, 335.0], [87.008904, 60.0], [89.0243, 331.0], [91.040199, 77.0], [95.014, 71.0], [97.029404, 120.0], [98.555397, 30.0], [99.008904, 93.0], [101.024399, 999.0], [103.039703, 58.0], [113.024399, 536.0], [115.040001, 60.0], [119.034798, 137.0], [125.0243, 212.0], [129.019394, 35.0], [131.035004, 38.0], [133.050507, 536.0], [133.062103, 44.0], [143.035095, 111.0], [157.0504, 91.0], [159.029495, 57.0], [161.045593, 358.0], [173.237396, 26.0], [187.061798, 33.0], [199.061707, 26.0], [200.173904, 47.0], [201.350296, 28.0], [203.057007, 70.0], [221.066193, 42.0], [235.082001, 610.0], [245.0672, 87.0], [253.092407, 79.0], [339.197388, 34.0], [348.660614, 24.0], [397.135406, 468.0], [397.202301, 38.0], [397.231201, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 609.5705 Da; putative annotation: N/A; putative formula: C39H71N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "788.627000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:8009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329812", "EXTRACTSCAN": "8273", "SCANS": "8273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9663010100-c6d4aea95c511bfe1b0f"}, "peaks": [[59.013901, 974.0], [68.679703, 185.0], [71.014, 443.0], [78.958801, 317.0], [87.439301, 180.0], [89.0243, 873.0], [93.377403, 190.0], [100.933502, 203.0], [101.024696, 517.0], [113.024101, 229.0], [119.034401, 442.0], [126.960602, 187.0], [144.923904, 228.0], [152.996201, 392.0], [239.532501, 196.0], [253.218506, 999.0], [254.222504, 603.0], [255.2323, 371.0], [281.285004, 238.0], [327.288696, 337.0], [382.332001, 834.0], [532.390076, 277.0], [563.591492, 264.0], [626.57373, 296.0], [728.352905, 255.0], [788.619324, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 410.3546 Da; putative annotation: N/A; putative formula: C29H46O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097007_n:scan:2492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329813", "EXTRACTSCAN": "8274", "SCANS": "8274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9700100000-196b5bbf5b2c8fd7c83b"}, "peaks": [[55.769501, 159.0], [59.012299, 708.0], [59.0728, 178.0], [59.3489, 161.0], [62.8172, 178.0], [71.012398, 374.0], [72.991501, 951.0], [73.027901, 264.0], [77.961899, 180.0], [85.027901, 414.0], [89.023003, 233.0], [101.023102, 423.0], [103.002296, 309.0], [113.023003, 706.0], [119.131401, 192.0], [123.799301, 194.0], [145.901093, 201.0], [193.034302, 999.0], [296.605713, 240.0], [436.417206, 214.0], [471.452789, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_78NEG:scan:2936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329814", "EXTRACTSCAN": "8275", "SCANS": "8275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-a3f3fad2e3ce1ca6c936"}, "peaks": [[67.407097, 28.0], [73.0299, 500.0], [78.126701, 29.0], [84.999603, 28.0], [87.306, 31.0], [91.551201, 29.0], [97.426201, 29.0], [99.926201, 88.0], [101.610901, 27.0], [102.577797, 28.0], [112.9963, 30.0], [116.925003, 55.0], [116.929298, 784.0], [117.056503, 999.0], [134.212494, 29.0], [140.900604, 48.0], [141.093506, 34.0], [182.540405, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3.beta.,5.Xi.,8.alpha.,9.beta.,10.alpha.,16.beta.)-16-Hydroxykauran-3-yl .beta.-D-glucopyranoside (delta mass: 146.0586 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329815", "EXTRACTSCAN": "8276", "SCANS": "8276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9800100000-580648c525589550de53"}, "peaks": [[55.018002, 24.0], [57.033699, 30.0], [58.0051, 12.0], [59.012901, 892.0], [69.033699, 14.0], [71.013, 982.0], [72.992302, 15.0], [73.028702, 433.0], [75.007896, 14.0], [81.033798, 11.0], [83.013, 105.0], [85.028702, 462.0], [87.007896, 32.0], [89.023598, 341.0], [95.0131, 73.0], [97.028702, 49.0], [99.008003, 159.0], [99.044403, 10.0], [101.023598, 999.0], [103.039299, 162.0], [111.008003, 17.0], [113.023598, 652.0], [115.039299, 16.0], [119.034203, 141.0], [125.023804, 46.0], [127.039299, 24.0], [129.0186, 28.0], [131.034393, 14.0], [141.018494, 10.0], [143.034393, 85.0], [145.050003, 33.0], [159.029404, 168.0], [161.044998, 893.0], [163.060593, 128.0], [179.055893, 15.0], [247.082306, 21.0], [303.506012, 10.0], [389.269714, 11.0], [449.292603, 10.0], [467.301605, 716.0], [613.360474, 394.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 162.0528 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329816", "EXTRACTSCAN": "8277", "SCANS": "8277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3910000000-2c84ff31e544c6b85d8e"}, "peaks": [[71.011299, 153.0], [71.011803, 272.0], [71.012398, 372.0], [71.013, 309.0], [71.013496, 184.0], [73.027298, 162.0], [73.027901, 245.0], [73.028503, 233.0], [73.029099, 146.0], [89.0215, 179.0], [89.022301, 306.0], [89.023102, 392.0], [89.023903, 301.0], [89.024696, 175.0], [97.026299, 138.0], [97.027199, 242.0], [97.028099, 321.0], [97.028999, 257.0], [97.029999, 152.0], [101.021004, 393.0], [101.022003, 716.0], [101.023003, 999.0], [101.023903, 851.0], [101.024902, 514.0], [101.025803, 203.0], [113.022903, 189.0], [113.024002, 171.0], [119.033096, 199.0], [119.034302, 209.0], [119.035599, 138.0], [143.031296, 147.0], [143.032898, 236.0], [143.0345, 249.0], [143.036194, 165.0], [161.039902, 300.0], [161.041901, 603.0], [161.043793, 916.0], [161.045807, 882.0], [161.047699, 561.0], [161.049606, 262.0], [179.050095, 159.0], [179.052399, 302.0], [179.054703, 438.0], [179.057007, 392.0], [179.059204, 242.0], [221.059799, 171.0], [221.062897, 300.0], [221.065994, 402.0], [221.069107, 324.0], [221.072296, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 328.1156 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_A11:scan:1051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329817", "EXTRACTSCAN": "8278", "SCANS": "8278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0901000000-83039f0a2051ecb7fd4f"}, "peaks": [[59.013, 20.0], [67.018097, 16.0], [71.0131, 77.0], [73.028801, 25.0], [81.033997, 34.0], [83.013199, 18.0], [85.028999, 37.0], [87.008301, 17.0], [95.013397, 22.0], [96.992798, 22.0], [101.024002, 76.0], [107.013603, 22.0], [108.0214, 77.0], [109.029297, 14.0], [111.008698, 21.0], [113.0243, 61.0], [123.008797, 19.0], [123.044998, 182.0], [125.0242, 27.0], [151.003601, 154.0], [151.039597, 13.0], [152.011398, 133.0], [153.019196, 262.0], [154.026794, 33.0], [162.031998, 11.0], [166.026993, 74.0], [167.034897, 990.0], [168.042694, 999.0], [169.050995, 12.0], [181.050507, 23.0], [183.066101, 311.0], [209.045898, 12.0], [221.045197, 13.0], [251.056595, 22.0], [296.053589, 59.0], [311.077301, 685.0], [480.129608, 10.0], [495.150513, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 160.0373 Da; putative annotation: L-Gulono-1,4-lactone; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329818", "EXTRACTSCAN": "8279", "SCANS": "8279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6910000000-d222464419aa5569806a"}, "peaks": [[59.012798, 329.0], [60.412201, 17.0], [61.987301, 23.0], [62.432098, 20.0], [65.577698, 17.0], [66.260696, 17.0], [71.012802, 274.0], [73.028603, 129.0], [83.012802, 36.0], [85.028503, 149.0], [87.007797, 41.0], [88.182297, 16.0], [89.023399, 309.0], [94.0289, 42.0], [97.002899, 18.0], [99.007797, 43.0], [101.023499, 174.0], [112.039001, 27.0], [113.023201, 92.0], [115.002899, 51.0], [127.050102, 19.0], [130.086502, 30.0], [131.033997, 455.0], [131.044403, 11.0], [145.049698, 44.0], [164.072205, 31.0], [165.073395, 20.0], [175.087906, 27.0], [177.057999, 23.0], [177.076202, 999.0], [187.095306, 59.0], [193.097702, 62.0], [217.098404, 22.0], [222.2827, 28.0], [265.119598, 168.0], [265.151093, 40.0], [291.098114, 24.0], [309.108887, 126.0], [309.147888, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 252.0638 Da; putative annotation: Spectral Match to Phenyl glucuronide from NIST14; putative formula: C12H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:1984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329819", "EXTRACTSCAN": "8280", "SCANS": "8280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9410000000-e71684c6b089d16bc2a1"}, "peaks": [[53.144299, 161.0], [57.781399, 172.0], [59.012501, 929.0], [67.649498, 183.0], [71.012299, 534.0], [72.991798, 999.0], [73.028099, 230.0], [84.298401, 238.0], [85.028198, 632.0], [89.022797, 318.0], [93.905998, 225.0], [101.022903, 410.0], [103.002602, 257.0], [113.022903, 712.0], [113.605598, 194.0], [125.023201, 491.0], [162.555695, 197.0], [193.0336, 281.0], [208.412094, 192.0], [228.584702, 203.0], [269.06601, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 174.052 Da; putative annotation: D-(?)-Quinic acid - 30.0 eV; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:4748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329820", "EXTRACTSCAN": "8281", "SCANS": "8281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-7902000000-3fb86511e9df40200cc1"}, "peaks": [[55.018101, 19.0], [57.033901, 19.0], [58.005299, 30.0], [59.0131, 87.0], [61.516701, 13.0], [67.018402, 14.0], [69.033997, 24.0], [71.013298, 261.0], [72.992599, 25.0], [73.028999, 358.0], [81.034203, 33.0], [83.013298, 18.0], [83.049698, 91.0], [83.241203, 13.0], [85.029198, 135.0], [87.008202, 39.0], [89.024101, 202.0], [90.428902, 14.0], [93.034401, 713.0], [95.013702, 17.0], [97.029198, 22.0], [99.008598, 83.0], [99.045097, 66.0], [101.024498, 135.0], [109.029701, 41.0], [111.045097, 232.0], [113.0242, 140.0], [114.437302, 14.0], [119.034897, 59.0], [129.019104, 34.0], [135.044998, 54.0], [137.024506, 218.0], [143.034897, 60.0], [149.755096, 16.0], [155.034897, 107.0], [161.0242, 26.0], [161.045502, 150.0], [173.045395, 999.0], [179.0345, 17.0], [179.056305, 150.0], [191.055893, 168.0], [221.066605, 18.0], [234.526794, 14.0], [260.851898, 15.0], [271.556885, 16.0], [275.081085, 15.0], [341.108704, 701.0], [353.087006, 34.0], [355.485596, 21.0], [515.139771, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 664.3683 Da; putative annotation: N/A; putative formula: C33H52N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329821", "EXTRACTSCAN": "8282", "SCANS": "8282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-3910000000-e88db29a2bdc78cfd506"}, "peaks": [[59.012501, 125.0], [68.335403, 24.0], [71.012497, 280.0], [73.028099, 28.0], [85.028297, 46.0], [87.007301, 17.0], [87.043602, 45.0], [89.023102, 380.0], [99.007599, 16.0], [101.023201, 504.0], [113.023201, 142.0], [119.033699, 22.0], [131.033905, 695.0], [149.044495, 417.0], [191.055496, 999.0], [251.077393, 24.0], [253.217102, 20.0], [261.096893, 13.0], [263.077209, 53.0], [281.087891, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 84.0573 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:10825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329822", "EXTRACTSCAN": "8283", "SCANS": "8283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-4987000000-edd40bd64531c79f79db"}, "peaks": [[57.034, 22.0], [59.013199, 53.0], [71.013397, 32.0], [83.049797, 452.0], [84.0532, 31.0], [85.029099, 22.0], [89.024101, 38.0], [95.049896, 18.0], [101.0606, 101.0], [109.029404, 122.0], [110.032799, 13.0], [113.024597, 18.0], [115.076401, 63.0], [121.029404, 523.0], [122.032799, 29.0], [125.0243, 13.0], [143.071304, 16.0], [147.045105, 138.0], [148.048294, 12.0], [169.014099, 59.0], [179.071304, 94.0], [180.074707, 10.0], [205.086899, 999.0], [206.090103, 143.0], [217.087097, 20.0], [327.123596, 851.0], [328.127014, 199.0], [459.165802, 29.0], [460.168213, 17.0], [561.233582, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 264.1205 Da; putative annotation: N/A; putative formula: C11H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:11247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329823", "EXTRACTSCAN": "8284", "SCANS": "8284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-2910000000-d7f305a0f8f6c3788cde"}, "peaks": [[59.013, 74.0], [71.0131, 50.0], [83.047096, 14.0], [83.049698, 475.0], [84.053001, 27.0], [85.028801, 11.0], [89.023804, 36.0], [91.913399, 18.0], [93.034103, 18.0], [95.049599, 13.0], [101.024101, 55.0], [101.060501, 422.0], [102.063797, 24.0], [113.024399, 53.0], [115.076302, 386.0], [116.079597, 31.0], [119.034798, 15.0], [125.0242, 81.0], [143.071198, 56.0], [157.014206, 15.0], [161.045303, 11.0], [169.014099, 197.0], [189.091995, 999.0], [190.095398, 117.0], [203.092499, 14.0], [295.133911, 397.0], [296.13739, 99.0], [300.027405, 15.0], [300.998596, 50.0], [302.002686, 16.0], [391.032013, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:10466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329824", "EXTRACTSCAN": "8285", "SCANS": "8285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-6940000000-a943cd30b0187eed34d6"}, "peaks": [[58.209999, 24.0], [58.9674, 20.0], [59.013199, 37.0], [60.4077, 20.0], [61.283199, 24.0], [61.481701, 19.0], [64.401199, 22.0], [67.553398, 20.0], [74.885101, 20.0], [77.108299, 22.0], [79.8983, 20.0], [81.710197, 25.0], [82.968201, 21.0], [83.049797, 596.0], [83.052299, 19.0], [93.034401, 28.0], [98.246201, 24.0], [107.172997, 22.0], [109.029297, 29.0], [125.024498, 23.0], [146.961502, 30.0], [161.060501, 41.0], [169.013901, 29.0], [171.958298, 25.0], [176.539001, 22.0], [182.818497, 24.0], [184.431702, 22.0], [189.091995, 999.0], [190.0952, 129.0], [203.071304, 56.0], [254.234497, 25.0], [259.205688, 22.0], [282.738007, 24.0], [295.133606, 472.0], [296.136688, 117.0], [299.990814, 28.0], [325.107788, 77.0], [383.019501, 26.0], [417.140015, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(4-hydroxycinnamoyl)glucose (delta mass: 424.1731 Da; putative annotation: N/A; putative formula: C21H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run152:scan:2033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329825", "EXTRACTSCAN": "8286", "SCANS": "8286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0300900000-8de77bf211014de78d50"}, "peaks": [[119.050301, 17.0], [145.029495, 317.0], [163.040207, 87.0], [187.0401, 24.0], [202.078796, 10.0], [205.050705, 17.0], [235.061203, 15.0], [265.071686, 33.0], [307.082214, 87.0], [411.108307, 15.0], [423.165802, 66.0], [445.113708, 12.0], [447.071991, 18.0], [469.171295, 16.0], [470.174805, 14.0], [471.128906, 999.0], [895.301025, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 48.0727 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E7:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329826", "EXTRACTSCAN": "8287", "SCANS": "8287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4913000000-641d47934f2655b912a2"}, "peaks": [[56.991699, 67.0], [59.0131, 560.0], [70.348503, 66.0], [70.869003, 69.0], [71.013199, 387.0], [72.476601, 73.0], [73.028702, 131.0], [83.049797, 627.0], [89.024101, 815.0], [97.065804, 183.0], [101.0242, 281.0], [101.060303, 112.0], [106.526604, 66.0], [111.081398, 187.0], [113.024597, 260.0], [119.035103, 263.0], [125.097, 557.0], [128.601898, 80.0], [137.097198, 220.0], [145.0504, 814.0], [151.0401, 142.0], [154.417496, 84.0], [156.793793, 84.0], [159.066193, 276.0], [161.044907, 113.0], [163.445908, 75.0], [173.082108, 367.0], [179.035507, 356.0], [179.055695, 143.0], [181.674301, 99.0], [187.097504, 999.0], [209.082397, 149.0], [219.087997, 144.0], [233.103607, 87.0], [247.119598, 137.0], [247.654205, 81.0], [261.135315, 234.0], [261.618408, 78.0], [269.083496, 122.0], [314.078491, 103.0], [326.078888, 116.0], [329.103302, 477.0], [341.103394, 333.0], [359.113708, 252.0], [371.116302, 117.0], [389.180908, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 188.0691 Da; putative annotation: N/A; putative formula: C9H16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329827", "EXTRACTSCAN": "8288", "SCANS": "8288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7933000000-5180d5df8ccd3f7e7049"}, "peaks": [[51.333599, 177.0], [59.0126, 347.0], [59.8993, 182.0], [61.987202, 303.0], [71.012703, 491.0], [74.086502, 195.0], [78.6073, 223.0], [85.028198, 408.0], [89.0233, 501.0], [101.0233, 394.0], [113.023399, 295.0], [128.034195, 999.0], [129.018204, 625.0], [131.033997, 529.0], [162.484299, 196.0], [171.040298, 319.0], [205.0728, 237.0], [208.061295, 185.0], [221.225006, 226.0], [221.245804, 208.0], [265.087708, 208.0], [293.076385, 227.0], [307.141205, 201.0], [337.105988, 501.0], [337.144806, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 262.1067 Da; putative annotation: N/A; putative formula: C12H14N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329828", "EXTRACTSCAN": "8289", "SCANS": "8289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imr-5900000000-2167dbb60ffe62da5754"}, "peaks": [[54.879501, 177.0], [59.012798, 503.0], [59.803501, 162.0], [61.987, 250.0], [69.826302, 186.0], [71.013, 300.0], [71.099503, 196.0], [73.028297, 259.0], [89.023201, 818.0], [96.953697, 202.0], [97.028603, 409.0], [100.928497, 185.0], [101.023598, 999.0], [103.4608, 212.0], [111.018501, 181.0], [113.0233, 421.0], [115.445702, 196.0], [119.033798, 306.0], [128.034302, 610.0], [128.940399, 221.0], [131.034302, 291.0], [132.770706, 184.0], [143.033905, 316.0], [149.043793, 264.0], [161.0448, 464.0], [169.942505, 217.0], [173.929596, 258.0], [179.055298, 538.0], [190.194702, 175.0], [263.076691, 406.0], [298.490112, 205.0], [313.650604, 179.0], [322.242798, 216.0], [373.592285, 199.0], [407.430786, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 445.1596 Da; putative annotation: N/A; putative formula: C30H24NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329829", "EXTRACTSCAN": "8290", "SCANS": "8290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-4d607b58b153f2e218d7"}, "peaks": [[59.012798, 194.0], [71.012802, 323.0], [89.0233, 342.0], [94.215599, 95.0], [101.023201, 108.0], [113.023399, 465.0], [117.545502, 114.0], [124.9058, 107.0], [128.034302, 256.0], [131.033707, 999.0], [140.784103, 99.0], [180.065903, 514.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 472.1442 Da; putative annotation: N/A; putative formula: C18H24N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329830", "EXTRACTSCAN": "8291", "SCANS": "8291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nni-5932000000-05e54cc3b4bb268deb2f"}, "peaks": [[51.712898, 67.0], [51.921501, 75.0], [59.012798, 419.0], [67.899696, 79.0], [71.012901, 286.0], [73.028397, 228.0], [75.007698, 305.0], [81.437798, 70.0], [85.028297, 125.0], [86.4142, 69.0], [89.0187, 60.0], [89.023598, 636.0], [93.077202, 72.0], [101.023399, 727.0], [113.023697, 471.0], [116.927002, 184.0], [117.0187, 95.0], [119.033798, 179.0], [128.034302, 146.0], [131.034103, 999.0], [143.033798, 146.0], [147.029297, 134.0], [149.044693, 192.0], [161.044693, 310.0], [177.039093, 91.0], [179.055298, 304.0], [191.055801, 135.0], [207.050507, 420.0], [217.889801, 67.0], [221.066101, 257.0], [222.762604, 78.0], [237.061905, 112.0], [237.662796, 70.0], [263.077515, 365.0], [271.211914, 81.0], [281.085388, 92.0], [306.205811, 84.0], [309.082886, 117.0], [317.145386, 101.0], [323.09729, 124.0], [335.101013, 165.0], [353.109406, 323.0], [395.120789, 115.0], [455.138214, 135.0], [458.399292, 77.0], [459.18631, 77.0], [485.152313, 123.0], [511.776489, 85.0], [568.68103, 77.0], [621.18927, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_Da:scan:1403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329831", "EXTRACTSCAN": "8292", "SCANS": "8292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001m-1891000000-8467f1e0afeee2d74c24"}, "peaks": [[63.962002, 97.0], [64.969803, 129.0], [68.995201, 31.0], [74.961502, 12.0], [94.994797, 18.0], [112.985901, 68.0], [139.993896, 108.0], [141.001801, 526.0], [142.005493, 10.0], [164.075195, 161.0], [166.993301, 17.0], [192.989807, 16.0], [198.059601, 505.0], [199.062195, 32.0], [204.989502, 12.0], [214.994705, 12.0], [216.989105, 108.0], [232.984299, 12.0], [236.995499, 89.0], [240.106598, 68.0], [252.990097, 10.0], [254.987305, 31.0], [282.981598, 33.0], [284.096313, 999.0], [285.098999, 93.0], [302.985992, 28.0], [321.000305, 11.0], [342.05481, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 162.016 Da; putative annotation: N/A; putative formula: C5H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329832", "EXTRACTSCAN": "8293", "SCANS": "8293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ea-5920000000-73cb9c12109bdff63fc8"}, "peaks": [[55.018101, 37.0], [59.013199, 66.0], [63.9617, 37.0], [64.969803, 47.0], [71.009697, 11.0], [71.013298, 198.0], [72.992599, 73.0], [75.008003, 11.0], [87.0084, 14.0], [89.024002, 68.0], [99.008598, 695.0], [103.003502, 30.0], [117.019402, 187.0], [133.014099, 64.0], [139.993698, 47.0], [141.001602, 257.0], [142.998993, 23.0], [146.961304, 25.0], [161.009293, 999.0], [162.012604, 14.0], [164.075394, 65.0], [173.997406, 10.0], [174.9561, 280.0], [198.059601, 251.0], [240.106293, 27.0], [242.943802, 43.0], [284.096191, 507.0], [285.099701, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 167.0343 Da; putative annotation: N/A; putative formula: C7HN7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_O:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329833", "EXTRACTSCAN": "8294", "SCANS": "8294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4x-9810000000-4b7421a05afbf04076f6"}, "peaks": [[55.8755, 134.0], [58.959301, 149.0], [59.013199, 792.0], [61.451801, 171.0], [71.013496, 230.0], [72.992599, 927.0], [73.029297, 197.0], [73.670898, 172.0], [77.053101, 160.0], [85.029099, 350.0], [89.0243, 299.0], [101.024597, 361.0], [103.003799, 229.0], [113.024597, 850.0], [129.849304, 167.0], [133.014801, 320.0], [154.996704, 287.0], [179.623093, 185.0], [193.035706, 999.0], [219.7444, 193.0], [256.282715, 208.0], [293.125214, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 81.9545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329834", "EXTRACTSCAN": "8295", "SCANS": "8295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-8be114463fb7531ad33c"}, "peaks": [[79.952904, 32.0], [81.950699, 68.0], [82.9589, 11.0], [119.0466, 18.0], [134.057693, 28.0], [147.031403, 100.0], [149.033707, 11.0], [160.040207, 20.0], [162.053696, 999.0], [164.033005, 69.0], [244.007599, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-N-ACETYL-GLUTAMINE (delta mass: 128.121 Da; putative annotation: N/A; putative formula: C8H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096816_n:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329835", "EXTRACTSCAN": "8296", "SCANS": "8296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-0901000000-4c4767226baeb5d202e3"}, "peaks": [[58.0284, 75.0], [59.012501, 27.0], [101.070999, 25.0], [109.039597, 26.0], [119.049202, 46.0], [125.034103, 14.0], [125.070801, 345.0], [125.095497, 26.0], [127.050102, 471.0], [128.034103, 82.0], [143.081604, 96.0], [145.060806, 999.0], [149.059998, 30.0], [150.063095, 31.0], [151.065399, 21.0], [169.061005, 217.0], [170.045197, 12.0], [187.071793, 354.0], [187.097794, 19.0], [207.102707, 19.0], [211.019104, 11.0], [247.094498, 12.0], [271.192505, 11.0], [297.182495, 48.0], [315.191803, 439.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 330.1678 Da; putative annotation: N/A; putative formula: C16H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run240:scan:1971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329836", "EXTRACTSCAN": "8297", "SCANS": "8297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ika-2920300000-93b5e17e7a68dba8668d"}, "peaks": [[71.013802, 125.0], [73.029404, 160.0], [75.008698, 17.0], [83.013802, 33.0], [85.029503, 78.0], [87.008698, 39.0], [87.045097, 22.0], [89.024399, 177.0], [97.029503, 10.0], [99.008904, 11.0], [101.024498, 402.0], [103.0401, 108.0], [113.024498, 67.0], [115.040199, 82.0], [119.035103, 101.0], [125.024498, 28.0], [127.040001, 11.0], [131.035095, 75.0], [133.029602, 20.0], [135.045105, 17.0], [143.035095, 106.0], [145.029495, 18.0], [145.050797, 69.0], [161.024506, 76.0], [161.0457, 27.0], [163.061295, 999.0], [173.497604, 17.0], [179.056198, 32.0], [202.0504, 20.0], [202.078796, 222.0], [202.100998, 19.0], [205.071793, 224.0], [235.082199, 14.0], [265.092987, 140.0], [301.165802, 75.0], [307.103912, 13.0], [315.180115, 11.0], [325.114502, 23.0], [447.127991, 17.0], [447.223602, 719.0], [447.255493, 29.0], [493.205688, 22.0], [493.230103, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 538.1477 Da; putative annotation: N/A; putative formula: C23H23N8O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ha:scan:789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329837", "EXTRACTSCAN": "8298", "SCANS": "8298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-5960000000-aea52c61f47eeb252d1e"}, "peaks": [[57.033699, 22.0], [59.0131, 123.0], [71.013199, 41.0], [72.992302, 11.0], [75.008202, 49.0], [85.028999, 363.0], [87.008301, 12.0], [89.024101, 10.0], [95.013603, 162.0], [99.008598, 124.0], [103.003304, 79.0], [113.024399, 971.0], [114.027702, 15.0], [115.003601, 17.0], [117.019501, 40.0], [127.243301, 10.0], [129.019699, 21.0], [175.024994, 293.0], [253.050903, 999.0], [254.054794, 68.0], [283.082703, 11.0], [429.082794, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:9066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329838", "EXTRACTSCAN": "8299", "SCANS": "8299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1942000000-8a2b3242fa8aeddf34fa"}, "peaks": [[50.396801, 50.0], [56.365398, 60.0], [57.033901, 193.0], [68.093498, 67.0], [74.797096, 60.0], [99.299797, 61.0], [102.777199, 67.0], [103.595398, 76.0], [109.132896, 71.0], [109.192902, 71.0], [112.985603, 171.0], [121.029503, 509.0], [124.711197, 75.0], [139.538803, 68.0], [146.246796, 64.0], [149.060699, 175.0], [163.076508, 115.0], [165.055405, 999.0], [166.058899, 101.0], [167.378693, 68.0], [179.071304, 366.0], [187.037704, 270.0], [201.053299, 766.0], [209.079605, 175.0], [212.028397, 73.0], [219.027298, 439.0], [236.328293, 72.0], [251.361694, 64.0], [292.064392, 74.0], [329.139496, 245.0], [351.12149, 423.0], [388.641815, 79.0], [394.391205, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 150.0315 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329839", "EXTRACTSCAN": "8300", "SCANS": "8300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-1912000000-543d91c8f5698f0ce541"}, "peaks": [[52.831001, 40.0], [53.032101, 34.0], [56.228699, 31.0], [56.844898, 41.0], [59.013199, 74.0], [65.002701, 68.0], [66.883904, 37.0], [71.013298, 78.0], [83.013496, 144.0], [89.023399, 38.0], [93.0345, 100.0], [95.013199, 45.0], [101.023697, 60.0], [121.029602, 45.0], [124.016602, 134.0], [138.031998, 104.0], [139.004196, 75.0], [139.039703, 149.0], [142.998703, 39.0], [152.0112, 79.0], [161.024094, 52.0], [165.019104, 180.0], [166.026993, 966.0], [166.040405, 75.0], [166.998398, 184.0], [173.060501, 77.0], [177.017395, 49.0], [181.050507, 999.0], [192.006302, 85.0], [198.016098, 50.0], [207.028503, 65.0], [225.0401, 335.0], [269.080597, 47.0], [287.055908, 111.0], [287.093201, 149.0], [313.071411, 93.0], [331.044312, 86.0], [331.082092, 648.0], [331.1203, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 340.1373 Da; putative annotation: N/A; putative formula: C16H25N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329840", "EXTRACTSCAN": "8301", "SCANS": "8301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pwi-9321000000-d26375bd0aa0532a7af4"}, "peaks": [[51.5313, 101.0], [58.004902, 135.0], [59.012798, 999.0], [62.1591, 108.0], [71.012703, 472.0], [72.992104, 213.0], [73.028503, 207.0], [75.008102, 115.0], [83.012604, 109.0], [85.028397, 187.0], [87.0075, 257.0], [89.023399, 640.0], [90.803596, 102.0], [95.049301, 121.0], [96.959, 232.0], [97.027298, 117.0], [101.023102, 396.0], [113.023201, 397.0], [115.038696, 158.0], [131.034698, 115.0], [143.033798, 156.0], [157.050003, 130.0], [161.045502, 133.0], [199.111496, 144.0], [219.465805, 841.0], [253.425095, 153.0], [273.370789, 120.0], [303.155304, 259.0], [383.156708, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 374.2442 Da; putative annotation: N/A; putative formula: C17H35N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_23:scan:3144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329841", "EXTRACTSCAN": "8302", "SCANS": "8302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-5904040000-a95527b7ffc44bf29db6"}, "peaks": [[57.033298, 19.0], [59.012798, 105.0], [61.028702, 18.0], [68.994499, 34.0], [71.012802, 105.0], [72.991798, 28.0], [73.028297, 22.0], [75.007698, 167.0], [78.957802, 13.0], [85.028397, 336.0], [87.007698, 58.0], [89.023499, 51.0], [93.312599, 11.0], [95.012703, 99.0], [99.001198, 15.0], [99.007599, 170.0], [101.023003, 22.0], [103.002602, 69.0], [112.984398, 84.0], [112.9991, 14.0], [113.0233, 924.0], [113.036903, 13.0], [114.026604, 19.0], [115.0028, 55.0], [117.018097, 96.0], [127.049797, 16.0], [129.018097, 55.0], [136.051407, 56.0], [137.312698, 13.0], [137.324097, 12.0], [139.002304, 14.0], [149.059601, 297.0], [157.013107, 34.0], [175.023697, 342.0], [191.054504, 15.0], [211.108704, 20.0], [223.169693, 61.0], [315.086212, 11.0], [372.228912, 15.0], [373.237213, 846.0], [374.239502, 101.0], [374.290405, 13.0], [384.988403, 11.0], [487.266388, 55.0], [488.270203, 10.0], [503.249512, 25.0], [531.259888, 28.0], [548.312805, 47.0], [549.00592, 12.0], [549.269226, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 552.244 Da; putative annotation: N/A; putative formula: C26H40N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "879.368000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:11075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329842", "EXTRACTSCAN": "8303", "SCANS": "8303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4669000000-e1e43b9cdd910f2299c1"}, "peaks": [[55.0592, 63.0], [59.581402, 66.0], [62.622398, 54.0], [64.808403, 61.0], [65.040604, 63.0], [71.291, 68.0], [72.213501, 62.0], [75.624001, 64.0], [79.5093, 81.0], [83.050003, 163.0], [85.4151, 70.0], [96.698097, 66.0], [106.968399, 76.0], [118.589897, 82.0], [120.488998, 66.0], [121.029404, 279.0], [124.408096, 66.0], [124.9515, 65.0], [139.955505, 73.0], [153.843796, 77.0], [157.163696, 86.0], [179.071396, 120.0], [183.139008, 139.0], [205.086594, 853.0], [227.128998, 172.0], [228.132294, 82.0], [232.397507, 78.0], [302.001892, 94.0], [318.3461, 83.0], [321.344788, 80.0], [327.123596, 999.0], [328.127502, 303.0], [362.434998, 93.0], [449.570007, 77.0], [454.693115, 74.0], [636.762512, 82.0], [733.33313, 100.0], [863.460571, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 290.1031 Da; putative annotation: N/A; putative formula: C11H19N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:1633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329843", "EXTRACTSCAN": "8304", "SCANS": "8304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-1190120000-7cc9f13e266d54bc0e3b"}, "peaks": [[78.960999, 11.0], [96.970596, 152.0], [138.981705, 27.0], [168.995697, 54.0], [199.005707, 142.0], [202.077301, 15.0], [229.019608, 13.0], [235.004593, 21.0], [259.023804, 328.0], [271.030701, 23.0], [289.037415, 999.0], [462.0979, 119.0], [469.173706, 124.0], [549.049683, 49.0], [549.079529, 110.0], [549.128296, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 219.0631 Da; putative annotation: N/A; putative formula: C4H10N7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329844", "EXTRACTSCAN": "8305", "SCANS": "8305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-293615cc7029b16665df"}, "peaks": [[78.959396, 73.0], [96.972801, 69.0], [138.980301, 77.0], [188.043106, 78.0], [211.000198, 344.0], [211.012299, 28.0], [218.071701, 166.0], [229.011795, 999.0], [272.006989, 21.0], [273.048187, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)-7-methoxy-6-oxooxepino[2,3-b]chromene-5-carboxylic acid (delta mass: 32.0263 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Final:scan:9805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329845", "EXTRACTSCAN": "8306", "SCANS": "8306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1938000000-fdaec7da0aafd837ef8f"}, "peaks": [[66.340599, 61.0], [79.238297, 69.0], [81.995399, 60.0], [89.525101, 64.0], [90.4338, 62.0], [109.029701, 154.0], [113.921303, 72.0], [116.256302, 67.0], [118.336098, 70.0], [121.029404, 127.0], [125.024597, 114.0], [151.003403, 102.0], [151.040207, 100.0], [165.018997, 358.0], [170.408096, 66.0], [172.357101, 63.0], [177.019104, 148.0], [178.419907, 72.0], [181.3311, 69.0], [203.952301, 65.0], [215.606201, 65.0], [229.050705, 240.0], [247.060806, 85.0], [271.063507, 81.0], [294.797089, 69.0], [315.051208, 999.0], [316.053589, 198.0], [320.24881, 77.0], [320.564209, 70.0], [347.11441, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 145.0531 Da; putative annotation: N/A; putative formula: C9H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_06:scan:3471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329846", "EXTRACTSCAN": "8307", "SCANS": "8307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-6a399c315d9de0985fb5"}, "peaks": [[59.0098, 18.0], [59.0126, 280.0], [68.888496, 31.0], [70.717003, 11.0], [84.894402, 11.0], [91.999001, 11.0], [94.925201, 23.0], [95.917198, 23.0], [99.9244, 57.0], [109.895897, 19.0], [112.984596, 13.0], [115.920197, 12.0], [116.0494, 87.0], [116.927498, 134.0], [125.891602, 65.0], [126.889603, 14.0], [137.891006, 12.0], [138.889801, 19.0], [139.907196, 49.0], [142.065399, 39.0], [144.044205, 120.0], [144.080902, 31.0], [158.059692, 11.0], [175.860901, 52.0], [183.897507, 50.0], [188.071106, 999.0], [189.850601, 91.0], [190.848602, 21.0], [208.859207, 20.0], [218.852798, 36.0], [219.851303, 37.0], [287.841797, 16.0], [333.120087, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 542.1514 Da; putative annotation: N/A; putative formula: C19H31N2O14P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B3:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329847", "EXTRACTSCAN": "8308", "SCANS": "8308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-9610000000-c575aa06a845033de8cb"}, "peaks": [[52.952801, 29.0], [53.514198, 26.0], [59.014099, 99.0], [71.014198, 71.0], [72.993401, 57.0], [73.0298, 290.0], [82.698997, 24.0], [85.0298, 398.0], [87.009003, 999.0], [95.014198, 56.0], [96.960503, 841.0], [97.030197, 111.0], [98.956299, 32.0], [101.024803, 54.0], [103.040604, 155.0], [111.009598, 37.0], [113.024902, 422.0], [115.004097, 179.0], [122.567596, 24.0], [126.904999, 30.0], [129.020004, 30.0], [131.035507, 83.0], [157.015106, 202.0], [173.046402, 73.0], [175.010498, 20.0], [175.025406, 971.0], [175.045197, 34.0], [216.909897, 44.0], [217.036102, 258.0], [218.887299, 33.0], [235.268204, 28.0], [236.572906, 26.0], [247.840195, 42.0], [361.077606, 75.0], [367.262512, 29.0], [537.113403, 162.0], [555.120483, 84.0], [597.135376, 47.0], [699.161316, 182.0], [717.172913, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 912.2623 Da; putative annotation: N/A; putative formula: C66H43O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1073.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B5:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329848", "EXTRACTSCAN": "8309", "SCANS": "8309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-7910000000-b8966bcf9a5d49ac89b9"}, "peaks": [[59.014198, 172.0], [62.214298, 87.0], [69.8349, 95.0], [71.014099, 617.0], [72.993401, 162.0], [73.0299, 337.0], [75.0093, 103.0], [83.014503, 115.0], [85.0298, 489.0], [87.009201, 321.0], [89.024803, 360.0], [97.0299, 153.0], [99.009102, 172.0], [100.040604, 166.0], [101.024399, 600.0], [101.785004, 82.0], [107.886398, 75.0], [113.024902, 999.0], [119.0354, 188.0], [125.025497, 245.0], [126.056396, 98.0], [129.020599, 138.0], [130.0522, 87.0], [131.035507, 218.0], [142.052002, 120.0], [143.035797, 199.0], [161.045898, 668.0], [168.529007, 93.0], [179.057205, 348.0], [212.637299, 96.0], [217.033905, 97.0], [219.051804, 84.0], [221.067703, 170.0], [263.077606, 195.0], [323.096893, 150.0], [341.113098, 94.0], [383.1185, 152.0], [485.153809, 136.0], [503.167694, 98.0], [545.171326, 105.0], [571.197998, 98.0], [587.192322, 125.0], [688.232483, 131.0], [942.430786, 104.0], [1027.290894, 104.0], [1030.249756, 90.0], [1064.529297, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 36.9075 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:10049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329849", "EXTRACTSCAN": "8310", "SCANS": "8310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-6429000000-18760eca9b073b0c7486"}, "peaks": [[50.688, 49.0], [51.548599, 57.0], [53.986, 47.0], [56.692299, 44.0], [59.4203, 53.0], [61.987701, 804.0], [64.176804, 65.0], [73.001801, 55.0], [80.526802, 55.0], [82.891602, 55.0], [83.049896, 249.0], [83.450798, 52.0], [91.914597, 146.0], [109.029297, 90.0], [121.029503, 306.0], [125.329498, 62.0], [133.182205, 71.0], [151.003601, 252.0], [158.978607, 111.0], [178.998398, 167.0], [197.907196, 72.0], [205.086594, 518.0], [206.089493, 104.0], [301.035095, 942.0], [302.039001, 172.0], [327.123688, 999.0], [328.127197, 273.0], [356.080109, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 36.0418 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:9216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329850", "EXTRACTSCAN": "8311", "SCANS": "8311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-2912000000-827582077d5c5db30861"}, "peaks": [[60.5028, 97.0], [60.891602, 84.0], [66.917, 82.0], [77.541397, 104.0], [89.024002, 169.0], [91.912498, 145.0], [103.583, 95.0], [121.029404, 180.0], [130.036407, 102.0], [133.366501, 97.0], [142.568604, 99.0], [149.060806, 199.0], [160.975998, 113.0], [163.076797, 117.0], [165.055405, 999.0], [170.5979, 100.0], [179.071503, 580.0], [182.127106, 96.0], [232.438507, 98.0], [242.918396, 117.0], [279.862213, 121.0], [329.139801, 537.0], [350.416901, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 217.9069 Da; putative annotation: N/A; putative formula: C3H8O-1P2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329851", "EXTRACTSCAN": "8312", "SCANS": "8312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3934000000-1191ce9fe44500367055"}, "peaks": [[57.0331, 16.0], [59.012402, 155.0], [66.127998, 11.0], [71.012299, 39.0], [74.023201, 19.0], [75.007202, 63.0], [78.957603, 12.0], [85.022301, 16.0], [85.027901, 264.0], [87.007103, 31.0], [89.022797, 27.0], [95.012199, 101.0], [99.007103, 106.0], [100.906403, 12.0], [103.0019, 69.0], [110.939201, 109.0], [111.006897, 11.0], [112.936401, 203.0], [113.022697, 999.0], [114.025803, 12.0], [115.001602, 15.0], [117.017303, 37.0], [129.017593, 37.0], [130.085205, 37.0], [142.772003, 11.0], [157.012604, 27.0], [171.100601, 31.0], [175.022995, 377.0], [176.025696, 11.0], [187.106903, 23.0], [189.440506, 11.0], [217.000702, 17.0], [220.634705, 17.0], [220.657898, 19.0], [229.117996, 105.0], [241.117996, 15.0], [259.128204, 12.0], [269.374512, 11.0], [273.144806, 53.0], [286.9711, 159.0], [288.968109, 304.0], [324.945007, 865.0], [325.949188, 19.0], [345.298309, 11.0], [349.159393, 22.0], [392.932312, 71.0], [393.185913, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 261.9326 Da; putative annotation: N/A; putative formula: C18H-2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:5758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329852", "EXTRACTSCAN": "8313", "SCANS": "8313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3923100000-f930931f1e272e428988"}, "peaks": [[57.0331, 14.0], [59.012299, 169.0], [71.012299, 40.0], [72.9916, 13.0], [75.007103, 71.0], [78.957603, 20.0], [85.027901, 240.0], [87.007301, 25.0], [89.022797, 28.0], [95.0121, 123.0], [96.967903, 58.0], [99.007103, 94.0], [103.0019, 60.0], [103.9188, 15.0], [110.9394, 95.0], [110.973999, 86.0], [112.936302, 161.0], [112.984001, 30.0], [113.022697, 999.0], [114.0261, 21.0], [115.001999, 20.0], [117.0177, 38.0], [122.893204, 14.0], [128.962494, 12.0], [129.017593, 37.0], [148.908005, 130.0], [152.993698, 16.0], [156.957108, 16.0], [157.012695, 26.0], [160.839905, 23.0], [172.952606, 37.0], [175.022903, 364.0], [176.902802, 85.0], [180.9888, 20.0], [184.884598, 23.0], [184.952698, 33.0], [200.946701, 50.0], [218.915405, 12.0], [220.548706, 12.0], [255.089401, 12.0], [286.971191, 153.0], [288.96759, 333.0], [289.9729, 11.0], [322.947601, 13.0], [324.945007, 753.0], [325.948914, 21.0], [326.943695, 30.0], [436.887909, 149.0], [436.957489, 163.0], [437.195312, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 232.8997 Da; putative annotation: N/A; putative formula: C3H7NO-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.924000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:5652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329853", "EXTRACTSCAN": "8314", "SCANS": "8314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4924100000-da836835c185c634979f"}, "peaks": [[57.0331, 18.0], [59.012299, 141.0], [60.0159, 21.0], [61.9869, 72.0], [71.012497, 36.0], [72.991501, 20.0], [75.007401, 74.0], [85.028, 293.0], [85.033699, 20.0], [86.031197, 79.0], [87.007202, 22.0], [89.022797, 16.0], [95.012199, 116.0], [96.015602, 25.0], [99.007202, 118.0], [99.924202, 142.0], [100.010696, 29.0], [103.002098, 73.0], [110.939201, 145.0], [111.9431, 17.0], [112.936401, 195.0], [112.944603, 15.0], [113.022697, 999.0], [113.940102, 30.0], [114.017197, 20.0], [114.0261, 387.0], [114.933502, 31.0], [115.002296, 17.0], [116.927002, 23.0], [117.017799, 48.0], [118.898102, 15.0], [119.945602, 14.0], [129.018005, 24.0], [130.020798, 14.0], [157.012207, 33.0], [169.929993, 17.0], [175.022995, 381.0], [176.026505, 169.0], [257.945099, 63.0], [286.970886, 161.0], [287.974609, 109.0], [288.968506, 176.0], [289.971802, 232.0], [290.9646, 64.0], [322.948212, 184.0], [324.944702, 154.0], [325.948486, 525.0], [326.942291, 358.0], [407.867096, 378.0], [407.928101, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 135.976 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329854", "EXTRACTSCAN": "8315", "SCANS": "8315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9711000000-fe81ecd6da278afe88ba"}, "peaks": [[52.628899, 136.0], [55.838501, 98.0], [56.034801, 95.0], [59.012798, 635.0], [62.8834, 100.0], [64.380997, 108.0], [66.878304, 104.0], [67.548599, 141.0], [71.012802, 355.0], [74.368202, 117.0], [74.371101, 111.0], [74.417397, 100.0], [77.080902, 94.0], [77.750099, 111.0], [87.007698, 236.0], [88.870499, 119.0], [89.0233, 999.0], [92.263199, 108.0], [101.0233, 581.0], [106.692902, 107.0], [113.023399, 402.0], [116.795998, 108.0], [119.033997, 125.0], [122.496002, 108.0], [126.1688, 102.0], [131.033493, 105.0], [135.029099, 152.0], [137.453293, 101.0], [143.034195, 133.0], [151.382004, 111.0], [158.785599, 117.0], [161.044403, 131.0], [168.117599, 113.0], [179.055695, 606.0], [219.117096, 104.0], [221.066299, 350.0], [239.213196, 108.0], [243.048004, 174.0], [276.205414, 101.0], [303.496094, 160.0], [303.512787, 186.0], [311.023499, 124.0], [450.938385, 127.0], [503.161102, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 149.0508 Da; putative annotation: N/A; putative formula: C7H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_ElAB12n2_30:scan:4594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329855", "EXTRACTSCAN": "8316", "SCANS": "8316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8900000000-e81b8172d1671e9307dc"}, "peaks": [[52.304501, 22.0], [59.012798, 282.0], [68.387199, 21.0], [68.994598, 79.0], [71.012802, 405.0], [85.028603, 26.0], [87.008003, 31.0], [89.016998, 39.0], [89.0233, 989.0], [96.361504, 22.0], [100.039299, 34.0], [101.023399, 115.0], [112.984497, 264.0], [113.023399, 177.0], [113.047997, 25.0], [119.033699, 67.0], [129.416199, 22.0], [131.033295, 41.0], [143.034195, 41.0], [148.042694, 999.0], [149.045303, 75.0], [161.044693, 55.0], [179.055206, 144.0], [198.926804, 26.0], [226.0112, 23.0], [268.984497, 35.0], [315.971191, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Glu-Cys (delta mass: 202.1036 Da; putative annotation: N/A; putative formula: C10H20P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250MLNEG:scan:3421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329856", "EXTRACTSCAN": "8317", "SCANS": "8317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-1910000000-b3bcfea663dbadc1b397"}, "peaks": [[60.456699, 73.0], [68.883598, 72.0], [86.023598, 80.0], [90.241501, 73.0], [103.561203, 73.0], [120.011597, 184.0], [120.5634, 77.0], [127.087196, 108.0], [128.034195, 999.0], [131.110199, 72.0], [153.066193, 89.0], [171.076904, 622.0], [187.930603, 93.0], [224.975998, 111.0], [249.055603, 214.0], [300.787109, 75.0], [312.847198, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 223.0301 Da; putative annotation: N/A; putative formula: C12H6N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_85_T10_NEG:scan:4735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329857", "EXTRACTSCAN": "8318", "SCANS": "8318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-86a7fc6d02741eba6920"}, "peaks": [[59.013199, 22.0], [71.012703, 30.0], [71.013298, 43.0], [71.013901, 37.0], [71.014397, 23.0], [72.991302, 31.0], [72.991898, 63.0], [72.9925, 97.0], [72.993103, 95.0], [72.993698, 61.0], [72.994301, 28.0], [75.006203, 43.0], [75.006897, 144.0], [75.0075, 311.0], [75.008102, 490.0], [75.008698, 515.0], [75.0093, 341.0], [75.009903, 171.0], [75.010597, 46.0], [117.017097, 21.0], [117.018303, 35.0], [117.019501, 43.0], [117.020699, 32.0], [117.021896, 18.0], [135.022003, 22.0], [135.023499, 33.0], [135.024994, 106.0], [135.026505, 358.0], [135.028, 683.0], [135.029404, 999.0], [135.030899, 908.0], [135.032394, 562.0], [135.033905, 244.0], [135.0354, 67.0], [135.036896, 23.0], [135.038406, 20.0], [137.033295, 18.0], [139.007904, 23.0], [139.009399, 33.0], [139.011002, 28.0], [140.016098, 29.0], [140.017593, 36.0], [140.019196, 27.0], [182.021301, 34.0], [182.023605, 102.0], [182.025894, 175.0], [182.028198, 224.0], [182.030594, 172.0], [182.032898, 101.0], [182.035202, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 234.0901 Da; putative annotation: N/A; putative formula: C14H18O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_85_T10_NEG:scan:4855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329858", "EXTRACTSCAN": "8319", "SCANS": "8319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5900000000-6b90725fb59d0e245d38"}, "peaks": [[59.012798, 18.0], [59.013199, 23.0], [59.013599, 18.0], [71.012199, 14.0], [71.012703, 25.0], [71.013298, 35.0], [71.013901, 29.0], [71.014397, 17.0], [72.991302, 35.0], [72.991898, 67.0], [72.9925, 100.0], [72.993103, 94.0], [72.993698, 59.0], [72.994301, 26.0], [75.004997, 14.0], [75.0056, 17.0], [75.006302, 44.0], [75.006897, 146.0], [75.0075, 307.0], [75.008102, 481.0], [75.008698, 494.0], [75.0093, 321.0], [75.009903, 156.0], [75.010597, 41.0], [75.013, 11.0], [117.016998, 18.0], [117.018204, 30.0], [117.019402, 36.0], [117.020599, 26.0], [117.021797, 15.0], [135.020599, 16.0], [135.022095, 23.0], [135.023605, 37.0], [135.024994, 116.0], [135.026505, 374.0], [135.028, 697.0], [135.029495, 999.0], [135.031006, 881.0], [135.032501, 538.0], [135.033997, 221.0], [135.035507, 56.0], [135.036896, 17.0], [135.0383, 17.0], [135.039795, 11.0], [135.041306, 12.0], [167.017197, 21.0], [167.019196, 36.0], [167.021301, 43.0], [167.0233, 31.0], [167.025299, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 234.0852 Da; putative annotation: N/A; putative formula: C8H14N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329859", "EXTRACTSCAN": "8320", "SCANS": "8320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9312000000-d53ef032420737f82990"}, "peaks": [[60.057499, 38.0], [65.585503, 44.0], [67.254501, 40.0], [71.545998, 35.0], [78.147903, 38.0], [87.008698, 999.0], [92.062599, 60.0], [98.539597, 44.0], [107.217796, 39.0], [119.035103, 45.0], [127.445999, 41.0], [170.045593, 380.0], [290.088898, 245.0], [308.098785, 242.0], [342.272095, 51.0], [462.093109, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 424.1713 Da; putative annotation: N/A; putative formula: C18H28N6O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329860", "EXTRACTSCAN": "8321", "SCANS": "8321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2901000000-2fa0a6454a588bde69f3"}, "peaks": [[59.013401, 56.0], [62.440201, 12.0], [66.459198, 13.0], [66.745598, 12.0], [71.013702, 52.0], [72.992996, 132.0], [73.029503, 92.0], [75.0084, 13.0], [76.938004, 11.0], [78.123398, 12.0], [83.009201, 12.0], [83.013702, 70.0], [85.029404, 63.0], [87.008499, 63.0], [89.024101, 19.0], [92.064598, 11.0], [99.008698, 19.0], [100.040001, 60.0], [101.0242, 126.0], [103.040199, 48.0], [113.0243, 237.0], [115.003502, 13.0], [119.035004, 61.0], [129.019104, 123.0], [131.034897, 371.0], [140.035507, 29.0], [142.050705, 216.0], [154.014603, 17.0], [157.014099, 135.0], [161.904694, 12.0], [163.914398, 13.0], [170.0466, 21.0], [173.046097, 30.0], [175.011993, 19.0], [175.024704, 999.0], [184.073593, 16.0], [202.072601, 36.0], [211.366394, 14.0], [215.068298, 29.0], [224.0681, 15.0], [284.43811, 14.0], [290.09079, 15.0], [299.100403, 80.0], [310.226715, 15.0], [318.085907, 15.0], [336.0961, 16.0], [378.106293, 14.0], [396.114014, 252.0], [480.138092, 18.0], [599.19342, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 331.0856 Da; putative annotation: N/A; putative formula: C10H22NO7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329861", "EXTRACTSCAN": "8322", "SCANS": "8322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7923100000-be6547262b134feca34c"}, "peaks": [[59.013401, 16.0], [87.008598, 999.0], [98.060898, 15.0], [100.040298, 17.0], [101.024101, 20.0], [119.034897, 111.0], [126.989098, 18.0], [127.001297, 12.0], [169.0121, 13.0], [170.045807, 314.0], [182.979095, 11.0], [196.994293, 639.0], [197.007599, 159.0], [210.038498, 24.0], [220.082901, 23.0], [257.015015, 47.0], [280.043488, 45.0], [290.089508, 55.0], [298.042114, 217.0], [308.098999, 415.0], [317.037201, 12.0], [363.080292, 11.0], [400.086914, 29.0], [418.097107, 132.0], [501.135803, 13.0], [639.190186, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 37.971 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_16.12:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329862", "EXTRACTSCAN": "8323", "SCANS": "8323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-3947080000-b42e76857df317d35afa"}, "peaks": [[59.013802, 150.0], [71.013603, 129.0], [73.030602, 109.0], [83.0131, 41.0], [85.029404, 28.0], [89.024696, 240.0], [97.028099, 103.0], [101.023804, 224.0], [107.035301, 39.0], [113.024002, 183.0], [119.033699, 236.0], [125.023697, 56.0], [131.035797, 55.0], [143.035202, 165.0], [149.042404, 58.0], [161.045197, 461.0], [161.055801, 101.0], [162.044601, 42.0], [179.055893, 481.0], [179.074707, 36.0], [221.068298, 464.0], [223.071106, 43.0], [233.067902, 69.0], [251.082596, 39.0], [260.151886, 63.0], [261.152191, 88.0], [262.151306, 40.0], [263.077606, 53.0], [278.135803, 106.0], [281.083405, 59.0], [323.111206, 56.0], [341.110107, 884.0], [343.117798, 58.0], [379.086792, 104.0], [381.191711, 36.0], [383.11911, 465.0], [383.140198, 48.0], [384.120911, 56.0], [385.117889, 57.0], [397.168091, 45.0], [425.129211, 115.0], [503.130188, 55.0], [503.167114, 999.0], [505.142914, 46.0], [505.163208, 98.0], [505.18869, 93.0], [541.139771, 622.0], [541.181885, 72.0], [541.256897, 43.0], [541.332886, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methoxybenzoic acid (delta mass: 72.0062 Da; putative annotation: N/A; putative formula: N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:4_Col_0h:scan:2764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329863", "EXTRACTSCAN": "8324", "SCANS": "8324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zor-3910000000-abbbf232dbaea9468d26"}, "peaks": [[55.018101, 19.0], [57.0336, 118.0], [59.012798, 155.0], [59.966301, 23.0], [61.345402, 22.0], [68.994797, 54.0], [68.997299, 34.0], [71.012802, 174.0], [74.989998, 124.0], [75.007896, 35.0], [83.013, 36.0], [83.024399, 21.0], [85.028603, 104.0], [87.007698, 163.0], [88.082199, 19.0], [89.023399, 73.0], [93.000603, 91.0], [93.0336, 127.0], [99.007797, 214.0], [106.041603, 75.0], [107.008797, 21.0], [107.049202, 730.0], [110.983803, 24.0], [111.008102, 53.0], [112.984802, 59.0], [121.0289, 192.0], [123.044296, 38.0], [129.0186, 671.0], [134.036301, 20.0], [135.044403, 101.0], [137.023895, 20.0], [141.0186, 37.0], [147.029404, 37.0], [147.922302, 19.0], [149.009293, 136.0], [149.023499, 253.0], [151.039398, 999.0], [152.010803, 22.0], [154.995499, 22.0], [159.029205, 105.0], [163.039795, 30.0], [164.047104, 205.0], [167.226395, 21.0], [177.040405, 249.0], [179.034302, 59.0], [193.013504, 135.0], [206.996796, 46.0], [208.037598, 181.0], [223.0289, 618.0], [223.061096, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 480.2847 Da; putative annotation: N/A; putative formula: C26H36N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329864", "EXTRACTSCAN": "8325", "SCANS": "8325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-6910000000-63c699399b8cf87b41ae"}, "peaks": [[55.018002, 18.0], [57.0336, 16.0], [59.012901, 433.0], [71.012901, 272.0], [72.992203, 12.0], [73.028603, 251.0], [81.033699, 14.0], [83.013, 83.0], [85.028603, 120.0], [87.007896, 45.0], [87.044296, 13.0], [89.023499, 213.0], [95.013, 31.0], [97.028702, 96.0], [99.007896, 40.0], [101.023598, 999.0], [103.0392, 88.0], [111.007896, 19.0], [113.023598, 180.0], [115.039299, 88.0], [119.034203, 111.0], [125.023598, 24.0], [127.039299, 11.0], [131.034393, 56.0], [141.0186, 11.0], [143.034302, 166.0], [145.050003, 24.0], [159.029404, 32.0], [161.044998, 337.0], [163.060699, 200.0], [179.055695, 23.0], [205.071396, 125.0], [247.082397, 161.0], [265.093506, 11.0], [303.509491, 16.0], [451.272095, 11.0], [611.344116, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 229.0716 Da; putative annotation: N/A; putative formula: C9H7N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329865", "EXTRACTSCAN": "8326", "SCANS": "8326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-2319000000-c094f8548989fece560f"}, "peaks": [[59.012901, 85.0], [71.012802, 57.0], [78.818802, 57.0], [78.958199, 72.0], [79.2668, 48.0], [89.023499, 159.0], [101.023102, 62.0], [113.023399, 73.0], [119.033997, 153.0], [141.990601, 46.0], [143.033997, 84.0], [179.055801, 167.0], [189.142502, 52.0], [191.001007, 54.0], [203.072403, 54.0], [215.597107, 142.0], [223.002396, 49.0], [301.915405, 56.0], [303.505402, 112.0], [327.597809, 59.0], [338.697815, 52.0], [341.108185, 999.0], [387.113708, 370.0], [393.634888, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 572.0792 Da; putative annotation: N/A; putative formula: C24H24N6O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "763.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329866", "EXTRACTSCAN": "8327", "SCANS": "8327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5954000000-b1435b12c3c0bd876634"}, "peaks": [[54.7607, 24.0], [55.918499, 22.0], [56.031799, 25.0], [57.033501, 47.0], [61.433102, 27.0], [66.454201, 30.0], [70.814301, 25.0], [72.5923, 24.0], [85.025497, 57.0], [85.028397, 999.0], [86.812202, 27.0], [89.875801, 25.0], [91.188698, 24.0], [96.9589, 29.0], [100.006401, 24.0], [100.964104, 24.0], [129.018295, 120.0], [133.028503, 198.0], [135.190094, 24.0], [141.015793, 61.0], [147.0289, 390.0], [149.023895, 42.0], [151.000305, 39.0], [173.008499, 55.0], [177.018402, 184.0], [179.034103, 68.0], [188.968094, 24.0], [191.018997, 936.0], [201.016403, 183.0], [209.029404, 352.0], [213.001099, 309.0], [217.011795, 27.0], [218.306396, 26.0], [225.2742, 26.0], [231.011703, 300.0], [255.009705, 33.0], [285.368988, 31.0], [303.048309, 61.0], [303.506287, 116.0], [344.790802, 31.0], [347.038788, 140.0], [357.009003, 41.0], [369.046295, 172.0], [373.018188, 40.0], [391.028687, 321.0], [393.043488, 104.0], [634.112915, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 456.3943 Da; putative annotation: N/A; putative formula: C27H48N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "776.581000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:13_0_M_Control_MYM_B1_Neg:scan:2511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329867", "EXTRACTSCAN": "8328", "SCANS": "8328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0609000000-c582db2af9a91d928c5d"}, "peaks": [[126.090698, 14.0], [130.086105, 58.0], [152.9944, 12.0], [161.096497, 19.0], [163.111801, 624.0], [191.106903, 16.0], [276.196808, 68.0], [320.186798, 999.0], [396.311615, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vanillic acid CollisionEnergy:205060 (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6RM_BESC-13-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run966:scan:1374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329868", "EXTRACTSCAN": "8329", "SCANS": "8329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-0930000000-d51040e6b889dbc9b1d1"}, "peaks": [[80.026703, 49.0], [108.021698, 967.0], [108.026299, 20.0], [108.028397, 23.0], [123.045197, 176.0], [152.011505, 999.0], [152.022598, 19.0], [167.035004, 259.0], [173.500504, 12.0], [196.001404, 113.0], [202.078796, 109.0], [202.095993, 23.0], [202.100494, 13.0], [211.024902, 820.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 152.1202 Da; putative annotation: N/A; putative formula: C10H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:6388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329869", "EXTRACTSCAN": "8330", "SCANS": "8330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4901000000-c17b89b90c4b8a1d007c"}, "peaks": [[59.0131, 348.0], [71.0131, 269.0], [80.054497, 81.0], [89.023804, 180.0], [99.437202, 96.0], [101.023697, 225.0], [102.283897, 99.0], [113.023003, 150.0], [161.044601, 231.0], [173.527206, 148.0], [173.542496, 999.0], [200.285004, 82.0], [330.75, 103.0], [331.176208, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-hydroxy-1,5-dimethyl-4-hexen-1-yl)-7-(3-methyl-2-buten-1-yl)- (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:4119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329870", "EXTRACTSCAN": "8331", "SCANS": "8331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0219000000-3107da6b909aa460d7a8"}, "peaks": [[57.033199, 30.0], [71.048698, 23.0], [116.6968, 10.0], [132.057098, 49.0], [139.111404, 38.0], [164.046997, 17.0], [175.112, 95.0], [187.112396, 143.0], [218.666702, 10.0], [222.838806, 10.0], [229.123093, 18.0], [240.151794, 15.0], [295.206787, 149.0], [295.237915, 17.0], [313.21759, 175.0], [357.207214, 999.0], [370.093994, 10.0], [425.193909, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 226.0625 Da; putative annotation: N/A; putative formula: C9H10N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run482:scan:2322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329871", "EXTRACTSCAN": "8332", "SCANS": "8332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-3921400000-3285728d7e17e85a8ef5"}, "peaks": [[58.005199, 11.0], [59.0131, 96.0], [69.033997, 12.0], [71.013298, 195.0], [72.9925, 15.0], [73.0289, 17.0], [83.013496, 19.0], [85.029198, 78.0], [87.008301, 54.0], [89.024002, 238.0], [95.013496, 38.0], [97.028999, 20.0], [99.008598, 35.0], [101.0243, 170.0], [107.013603, 20.0], [108.0215, 23.0], [109.029404, 43.0], [113.0243, 130.0], [116.928497, 12.0], [119.034897, 114.0], [121.029404, 62.0], [123.008499, 35.0], [125.0242, 51.0], [131.034607, 16.0], [135.008606, 54.0], [137.024094, 74.0], [143.034897, 60.0], [149.024307, 45.0], [151.003494, 10.0], [152.0112, 29.0], [153.019196, 632.0], [161.045303, 69.0], [167.034805, 21.0], [177.019104, 49.0], [179.055893, 73.0], [195.029694, 36.0], [197.060593, 70.0], [213.054398, 15.0], [221.046799, 11.0], [221.065704, 43.0], [235.082199, 12.0], [242.056702, 10.0], [243.065994, 181.0], [245.066498, 52.0], [263.076508, 26.0], [279.050507, 85.0], [297.061707, 20.0], [323.098114, 346.0], [459.114014, 999.0], [567.16748, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 811.3696 Da; putative annotation: N/A; putative formula: C39H57N9O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "986.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent3:scan:6982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329872", "EXTRACTSCAN": "8333", "SCANS": "8333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-4900000010-b6ad9f19ff42c1ac83e9"}, "peaks": [[69.032997, 12.0], [70.121696, 12.0], [71.012199, 200.0], [72.991402, 632.0], [72.995598, 25.0], [73.028, 37.0], [73.994598, 19.0], [75.007103, 87.0], [85.027802, 303.0], [86.031197, 34.0], [87.007103, 32.0], [89.022903, 88.0], [91.600899, 24.0], [92.188301, 47.0], [92.194397, 26.0], [95.012299, 99.0], [99.007301, 44.0], [101.022697, 102.0], [103.002098, 155.0], [104.005699, 13.0], [105.017799, 203.0], [113.014702, 25.0], [113.022903, 999.0], [113.031197, 26.0], [114.026199, 118.0], [116.9814, 29.0], [129.017899, 71.0], [131.033295, 97.0], [132.037292, 22.0], [133.013, 71.0], [157.012802, 52.0], [161.007904, 259.0], [162.011597, 44.0], [163.023499, 37.0], [175.023605, 211.0], [176.0271, 25.0], [177.039307, 18.0], [193.034302, 876.0], [194.037598, 133.0], [205.034195, 23.0], [249.024796, 42.0], [423.2901, 18.0], [648.345276, 17.0], [823.38092, 49.0], [824.381775, 386.0], [826.433228, 24.0], [839.409302, 26.0], [880.368774, 47.0], [986.401123, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 214.0449 Da; putative annotation: N/A; putative formula: C5H6N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:4551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329873", "EXTRACTSCAN": "8334", "SCANS": "8334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016u-3902000000-28541d3ca1700b0a7183"}, "peaks": [[59.0131, 42.0], [59.747601, 13.0], [69.437897, 14.0], [71.013298, 41.0], [72.992599, 32.0], [73.190903, 12.0], [75.008301, 31.0], [85.029099, 94.0], [87.003197, 25.0], [87.008499, 458.0], [87.019897, 15.0], [87.025398, 13.0], [89.0243, 18.0], [93.034203, 37.0], [99.0084, 34.0], [101.0243, 25.0], [105.019402, 491.0], [123.364197, 15.0], [127.040001, 27.0], [129.4785, 16.0], [147.029602, 70.0], [165.040497, 999.0], [191.056198, 661.0], [213.039307, 20.0], [313.054993, 42.0], [361.076385, 18.0], [379.085785, 579.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 767.5882 Da; putative annotation: N/A; putative formula: C40H77N7O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1490.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-2_Neg_high:scan:5980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329874", "EXTRACTSCAN": "8335", "SCANS": "8335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009100200-0892e6a4ffa4a0793451"}, "peaks": [[178.283493, 17.0], [178.292404, 18.0], [178.293701, 13.0], [196.033905, 14.0], [196.0354, 18.0], [196.036896, 18.0], [196.038406, 12.0], [205.193207, 13.0], [205.194794, 21.0], [259.235107, 12.0], [259.237396, 35.0], [259.239594, 59.0], [259.241913, 72.0], [259.24411, 53.0], [259.246307, 30.0], [303.210602, 14.0], [303.213501, 26.0], [303.216309, 27.0], [303.219086, 36.0], [303.221985, 115.0], [303.224792, 378.0], [303.2276, 702.0], [303.230499, 999.0], [303.233307, 874.0], [303.236115, 533.0], [303.239014, 220.0], [303.241791, 59.0], [303.244598, 16.0], [304.23349, 16.0], [304.236298, 14.0], [418.261597, 29.0], [418.266205, 51.0], [418.270813, 64.0], [418.275299, 48.0], [418.279907, 27.0], [436.266602, 31.0], [436.271515, 84.0], [436.276306, 141.0], [436.281189, 172.0], [436.286102, 127.0], [436.290985, 72.0], [436.295898, 23.0], [722.472595, 27.0], [722.483093, 95.0], [722.49353, 195.0], [722.503906, 300.0], [722.514282, 298.0], [722.52478, 192.0], [722.535217, 92.0], [722.545593, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 196.1213 Da; putative annotation: N/A; putative formula: C10H16N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200427_neg_2:scan:917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329875", "EXTRACTSCAN": "8336", "SCANS": "8336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0950000000-6b2d10b525675670ab29"}, "peaks": [[82.028297, 23.0], [85.027901, 10.0], [87.007301, 14.0], [88.038803, 17.0], [96.958298, 28.0], [99.007401, 11.0], [112.038597, 12.0], [113.022797, 11.0], [113.070503, 13.0], [114.054497, 20.0], [115.086098, 29.0], [116.070198, 325.0], [124.972298, 28.0], [127.049698, 37.0], [127.086403, 27.0], [128.033798, 946.0], [129.101898, 13.0], [130.0858, 16.0], [146.044403, 22.0], [148.042297, 18.0], [155.080994, 13.0], [157.133102, 17.0], [166.086105, 108.0], [171.0289, 12.0], [181.097397, 12.0], [183.112793, 444.0], [195.113098, 18.0], [212.139404, 10.0], [213.1241, 59.0], [223.108902, 10.0], [227.103195, 999.0], [227.139999, 28.0], [245.114304, 103.0], [254.186905, 18.0], [280.165497, 13.0], [312.155914, 35.0], [323.172394, 14.0], [326.172302, 11.0], [335.150513, 12.0], [353.160004, 10.0], [397.150909, 13.0], [441.145386, 57.0], [441.236786, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 239.0524 Da; putative annotation: N/A; putative formula: C6HN13O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329876", "EXTRACTSCAN": "8337", "SCANS": "8337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-3923110000-d6113ea7ca8db1b083f3"}, "peaks": [[53.9622, 12.0], [54.707199, 13.0], [56.629501, 12.0], [59.009102, 14.0], [59.012402, 263.0], [71.008202, 16.0], [71.012299, 262.0], [73.027901, 53.0], [78.957497, 51.0], [80.776901, 16.0], [85.027802, 89.0], [87.007004, 37.0], [89.022797, 406.0], [95.012199, 88.0], [96.968002, 58.0], [99.007004, 40.0], [101.022697, 284.0], [113.022697, 982.0], [114.025703, 18.0], [116.033897, 12.0], [118.002899, 12.0], [119.033203, 336.0], [124.005402, 29.0], [125.022697, 19.0], [127.038597, 18.0], [131.033203, 69.0], [137.022995, 15.0], [143.032898, 120.0], [148.771194, 14.0], [149.043503, 16.0], [152.993607, 20.0], [155.033295, 20.0], [157.622498, 16.0], [159.027603, 33.0], [161.043594, 765.0], [162.048004, 17.0], [171.154694, 12.0], [179.054199, 982.0], [185.043503, 38.0], [221.064804, 854.0], [222.068802, 19.0], [281.08551, 193.0], [341.106812, 447.0], [383.116699, 999.0], [384.119598, 44.0], [425.127197, 360.0], [443.136902, 212.0], [580.160828, 487.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 300.0989 Da; putative annotation: N/A; putative formula: C11H17N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:11315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329877", "EXTRACTSCAN": "8338", "SCANS": "8338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-2931000000-48942c6e8c0090654e85"}, "peaks": [[52.615398, 80.0], [56.750599, 71.0], [57.959702, 75.0], [59.013199, 172.0], [59.674099, 81.0], [67.394997, 89.0], [74.565804, 88.0], [83.049896, 264.0], [83.240799, 82.0], [91.482597, 84.0], [92.987, 88.0], [93.6259, 82.0], [100.795601, 92.0], [101.0243, 142.0], [101.060699, 720.0], [106.033798, 90.0], [112.985603, 183.0], [115.076401, 609.0], [147.072403, 92.0], [158.117096, 92.0], [169.014404, 142.0], [171.124298, 95.0], [180.042999, 209.0], [183.5336, 90.0], [189.092102, 869.0], [190.095795, 113.0], [193.928696, 96.0], [195.066498, 400.0], [205.699799, 101.0], [225.077499, 158.0], [227.975296, 92.0], [295.133606, 999.0], [296.138885, 129.0], [317.371002, 92.0], [344.7966, 101.0], [345.781586, 95.0], [349.922211, 90.0], [351.107605, 95.0], [397.448914, 108.0], [397.480988, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Fumiquinazoline D (delta mass: 443.1545 Da; putative annotation: N/A; putative formula: C21H26N5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8282:scan:393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329878", "EXTRACTSCAN": "8339", "SCANS": "8339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0550900000-502ded3fd9762844d277"}, "peaks": [[145.040497, 408.0], [146.042603, 15.0], [156.039505, 12.0], [161.035507, 11.0], [170.034393, 22.0], [171.055405, 10.0], [185.033493, 27.0], [186.067001, 65.0], [188.082504, 38.0], [197.073593, 12.0], [198.066696, 19.0], [199.050095, 58.0], [203.045303, 14.0], [212.052094, 11.0], [212.081207, 29.0], [225.053696, 68.0], [226.064102, 60.0], [239.072601, 11.0], [240.077606, 534.0], [241.083405, 20.0], [286.097992, 11.0], [401.129608, 42.0], [442.152405, 999.0], [443.156189, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-O-(2-Methylpropanoyl)-.alpha.-D-glucopyranosyl .alpha.-D-glucopyranoside (delta mass: 458.1588 Da; putative annotation: N/A; putative formula: C35H23O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_RG5_01_8293:scan:236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329879", "EXTRACTSCAN": "8340", "SCANS": "8340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1209700000-df2fa417c19bf07b0486"}, "peaks": [[73.027397, 10.0], [87.008102, 29.0], [87.045303, 108.0], [101.023903, 79.0], [119.032997, 51.0], [129.019104, 15.0], [143.033005, 56.0], [161.045807, 31.0], [163.780594, 15.0], [323.098297, 999.0], [324.102203, 54.0], [411.150696, 589.0], [412.154297, 39.0], [457.157013, 176.0], [458.157501, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 194.0938 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329880", "EXTRACTSCAN": "8341", "SCANS": "8341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05cr-6901000000-6757c63431f2828f2bee"}, "peaks": [[50.1045, 20.0], [53.9561, 18.0], [57.034401, 23.0], [59.013901, 558.0], [68.995796, 167.0], [69.034401, 22.0], [71.013901, 315.0], [73.029503, 44.0], [75.251602, 22.0], [78.959198, 144.0], [83.013702, 22.0], [85.029503, 108.0], [85.544403, 21.0], [85.740997, 25.0], [87.008797, 27.0], [89.024597, 202.0], [96.969803, 79.0], [101.024498, 173.0], [109.029404, 34.0], [110.975998, 33.0], [112.985802, 78.0], [113.0243, 131.0], [119.0354, 112.0], [121.102303, 254.0], [131.034897, 36.0], [143.035294, 71.0], [151.112198, 26.0], [161.046005, 56.0], [161.097595, 30.0], [163.0616, 158.0], [163.114105, 28.0], [165.092606, 59.0], [173.232697, 23.0], [179.056107, 172.0], [179.108307, 34.0], [183.0896, 17.0], [183.102798, 999.0], [183.119202, 40.0], [197.1185, 47.0], [225.1138, 115.0], [231.4599, 23.0], [280.860992, 25.0], [307.105286, 32.0], [325.113708, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 382.2352 Da; putative annotation: N/A; putative formula: C21H34O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:4096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329881", "EXTRACTSCAN": "8342", "SCANS": "8342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07pr-9502020000-f2219883cd0576ab71c6"}, "peaks": [[54.402802, 75.0], [54.835201, 65.0], [59.013901, 999.0], [63.396099, 70.0], [67.465797, 88.0], [71.014, 700.0], [73.029503, 362.0], [83.013901, 104.0], [84.466904, 73.0], [85.029503, 241.0], [86.1894, 81.0], [89.024498, 316.0], [91.460899, 193.0], [99.008797, 100.0], [101.024597, 378.0], [106.236099, 78.0], [109.217201, 82.0], [110.968803, 80.0], [113.024597, 232.0], [127.0644, 74.0], [131.0354, 128.0], [149.046494, 139.0], [154.964005, 86.0], [161.045502, 440.0], [184.228302, 113.0], [191.057404, 102.0], [228.866898, 92.0], [383.24411, 870.0], [508.953888, 109.0], [515.287109, 925.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic acid_CID30_170918 (delta mass: 180.5358 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.535000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:4992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329882", "EXTRACTSCAN": "8343", "SCANS": "8343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0496300000-17aa42d454c8d2066d26"}, "peaks": [[71.013, 25.0], [80.016296, 16.0], [95.013603, 29.0], [107.8993, 16.0], [123.008102, 74.0], [125.024399, 69.0], [133.029099, 20.0], [145.029297, 66.0], [147.045303, 42.0], [148.557495, 16.0], [159.044998, 24.0], [161.024094, 35.0], [163.0401, 33.0], [169.014206, 42.0], [173.024307, 61.0], [175.039795, 62.0], [177.018402, 21.0], [185.024094, 91.0], [189.020401, 22.0], [190.026306, 20.0], [191.035202, 42.0], [200.010696, 16.0], [201.019196, 133.0], [202.024994, 28.0], [203.035095, 109.0], [213.018799, 28.0], [217.014008, 34.0], [219.029602, 40.0], [226.998596, 17.0], [229.014008, 267.0], [230.0186, 42.0], [231.029999, 75.0], [245.008606, 51.0], [247.024704, 23.0], [249.039795, 21.0], [257.008789, 186.0], [258.015808, 75.0], [273.005188, 31.0], [274.010315, 37.0], [275.019501, 333.0], [276.022797, 57.0], [283.996307, 41.0], [299.991791, 51.0], [300.99881, 999.0], [302.002197, 176.0], [349.923401, 16.0], [421.038513, 27.0], [481.064789, 475.0], [481.166504, 26.0], [481.535095, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 34.2854 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S021:scan:4162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329883", "EXTRACTSCAN": "8344", "SCANS": "8344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0201029000-f24f4e0b56f5285fd099"}, "peaks": [[101.0242, 83.0], [113.024002, 55.0], [119.033997, 53.0], [159.113998, 40.0], [161.045395, 89.0], [166.499496, 45.0], [167.020493, 402.0], [179.056595, 233.0], [201.1259, 60.0], [221.066498, 207.0], [281.087799, 59.0], [341.109192, 215.0], [342.1073, 39.0], [357.033112, 43.0], [383.119507, 299.0], [384.119904, 47.0], [405.095398, 46.0], [425.130188, 59.0], [503.159485, 398.0], [504.16571, 93.0], [505.162811, 44.0], [525.05719, 37.0], [545.169312, 258.0], [546.17511, 65.0], [571.138611, 53.0], [580.021912, 37.0], [587.177673, 73.0], [605.192383, 128.0], [617.143127, 83.0], [621.215698, 49.0], [623.191406, 77.0], [633.127197, 63.0], [645.161621, 39.0], [646.169373, 39.0], [651.240723, 46.0], [662.162598, 66.0], [663.101074, 61.0], [665.213074, 999.0], [666.218384, 496.0], [667.217102, 145.0], [668.219727, 41.0], [669.201477, 51.0], [671.192871, 346.0], [672.199524, 144.0], [672.255981, 60.0], [673.200623, 41.0], [673.235107, 65.0], [677.094727, 40.0], [691.149292, 36.0], [693.178284, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C7H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:8300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329884", "EXTRACTSCAN": "8345", "SCANS": "8345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1903000000-1e31a4049e679570f5a0"}, "peaks": [[53.328899, 37.0], [53.998001, 32.0], [57.0336, 51.0], [59.013, 74.0], [64.183998, 37.0], [64.565002, 38.0], [64.951202, 32.0], [65.0606, 31.0], [66.060402, 33.0], [71.0131, 46.0], [75.932899, 35.0], [79.2593, 37.0], [89.023903, 72.0], [97.029198, 71.0], [109.029404, 97.0], [121.029297, 219.0], [123.008598, 76.0], [125.0243, 377.0], [135.045197, 45.0], [149.060699, 99.0], [161.024597, 41.0], [161.395401, 38.0], [163.076401, 56.0], [165.055496, 999.0], [166.059204, 73.0], [169.007401, 89.0], [169.014099, 891.0], [170.017395, 45.0], [177.056198, 56.0], [179.071198, 556.0], [180.075302, 49.0], [189.019302, 47.0], [208.000702, 45.0], [223.069, 41.0], [230.585693, 38.0], [261.004089, 68.0], [275.020691, 56.0], [276.093689, 41.0], [277.034485, 51.0], [294.909393, 40.0], [300.998901, 129.0], [305.793304, 44.0], [309.113312, 55.0], [329.139313, 834.0], [330.143005, 232.0], [350.158386, 39.0], [403.974213, 42.0], [415.884888, 44.0], [419.699097, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 46.0775 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:384_SPC-WM_n:scan:486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329885", "EXTRACTSCAN": "8346", "SCANS": "8346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0930000000-221917b3c0af01099c80"}, "peaks": [[82.960197, 16.0], [89.023598, 36.0], [90.027298, 23.0], [101.023499, 41.0], [102.027, 41.0], [119.034698, 10.0], [120.037498, 12.0], [140.115204, 11.0], [163.060501, 12.0], [164.064102, 57.0], [167.143799, 42.0], [181.071198, 188.0], [182.0746, 999.0], [183.076004, 38.0], [201.002701, 21.0], [211.133499, 86.0], [215.774597, 14.0], [228.011505, 66.0], [228.034302, 35.0], [228.159897, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 45.9813 Da; putative annotation: N/A; putative formula: C4H-2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:731_SPC-WM_n:scan:460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329886", "EXTRACTSCAN": "8347", "SCANS": "8347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-929044635cb132e36cce"}, "peaks": [[78.958298, 51.0], [82.959999, 16.0], [89.023399, 43.0], [90.026802, 24.0], [96.446098, 10.0], [101.023598, 45.0], [102.027, 40.0], [119.034798, 10.0], [120.037498, 15.0], [164.063797, 50.0], [168.042297, 67.0], [177.464706, 11.0], [181.071503, 183.0], [182.074493, 999.0], [182.101196, 13.0], [183.075699, 17.0], [215.761002, 21.0], [215.782501, 14.0], [227.991196, 10.0], [228.013107, 62.0], [228.0354, 19.0], [228.160995, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 120.043 Da; putative annotation: N/A; putative formula: C5H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:3218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329887", "EXTRACTSCAN": "8348", "SCANS": "8348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-8910000000-4aa7ca2e8baedc78c6c9"}, "peaks": [[44.995399, 61.0], [58.028301, 71.0], [58.836102, 61.0], [59.010899, 999.0], [71.010498, 214.0], [72.039803, 61.0], [72.992401, 71.0], [74.033501, 61.0], [82.765602, 61.0], [83.017601, 71.0], [84.5355, 61.0], [85.0, 71.0], [86.033203, 61.0], [89.023003, 214.0], [95.007698, 71.0], [99.004997, 61.0], [100.0355, 544.0], [101.027496, 214.0], [103.956902, 61.0], [113.020302, 214.0], [114.018997, 61.0], [116.924599, 143.0], [117.925102, 61.0], [118.661903, 61.0], [118.929901, 71.0], [119.038803, 285.0], [142.047104, 143.0], [142.988297, 61.0], [148.971802, 61.0], [154.001602, 61.0], [158.035507, 61.0], [159.974197, 61.0], [161.038895, 61.0], [177.988205, 61.0], [182.045898, 61.0], [189.984604, 61.0], [192.985306, 61.0], [198.015701, 71.0], [213.938705, 61.0], [248.9673, 71.0], [279.368713, 61.0], [279.996185, 61.0], [280.231415, 61.0], [326.005188, 61.0], [340.198914, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 342.2774 Da; putative annotation: N/A; putative formula: C20H38O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D006d-14:scan:1753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329888", "EXTRACTSCAN": "8349", "SCANS": "8349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-6906000000-3fc8f6a8216cb232e8d6"}, "peaks": [[50.1483, 112.0], [50.4216, 115.0], [51.947201, 118.0], [56.925999, 110.0], [59.012501, 132.0], [85.028198, 375.0], [95.012199, 148.0], [113.023201, 999.0], [174.956406, 142.0], [175.0242, 364.0], [341.269897, 883.0], [349.1698, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 372.122 Da; putative annotation: N/A; putative formula: C21H24O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D015d0:scan:1379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329889", "EXTRACTSCAN": "8350", "SCANS": "8350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9601000000-11573b5f95e8826cfc32"}, "peaks": [[54.738602, 60.0], [57.033298, 102.0], [57.487301, 56.0], [59.012501, 411.0], [62.556999, 68.0], [64.0373, 65.0], [67.190598, 69.0], [71.012398, 271.0], [75.007301, 177.0], [85.028297, 665.0], [87.0075, 108.0], [89.023102, 93.0], [93.688904, 71.0], [95.012497, 277.0], [99.007202, 205.0], [103.002403, 68.0], [104.438301, 77.0], [113.0233, 999.0], [115.002403, 83.0], [117.017998, 164.0], [123.0075, 495.0], [140.479996, 74.0], [275.093292, 80.0], [371.113403, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (.+/-.)-Lyoniresinol 2a-O-.beta.-D-glucopyranoside (delta mass: 43.0054 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_D2:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329890", "EXTRACTSCAN": "8351", "SCANS": "8351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9611120000-8efa8b1c01dbaca0c19f"}, "peaks": [[55.018101, 74.0], [55.817299, 29.0], [58.005199, 42.0], [58.3326, 29.0], [59.0103, 61.0], [59.013199, 999.0], [71.013298, 599.0], [73.028999, 139.0], [83.013496, 116.0], [84.010902, 50.0], [85.029198, 211.0], [85.182999, 31.0], [87.008598, 60.0], [89.024101, 665.0], [99.008598, 88.0], [101.0243, 704.0], [102.400597, 34.0], [113.024696, 255.0], [115.040298, 60.0], [119.0354, 172.0], [138.032303, 346.0], [153.055695, 584.0], [179.251801, 35.0], [202.064194, 133.0], [203.071793, 121.0], [221.080704, 46.0], [233.080994, 171.0], [239.055206, 47.0], [355.119202, 58.0], [359.115387, 47.0], [371.115509, 106.0], [373.1297, 169.0], [386.134186, 63.0], [389.122314, 56.0], [401.160004, 88.0], [404.148499, 163.0], [419.171112, 433.0], [533.991882, 39.0], [566.210022, 49.0], [581.223572, 626.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385832-01!5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 67.995 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G10_GG10_01_8246:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329891", "EXTRACTSCAN": "8352", "SCANS": "8352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0003190000-4bc3825771dc18b50b48"}, "peaks": [[173.037201, 31.0], [220.469498, 26.0], [233.039505, 32.0], [297.069702, 39.0], [311.059906, 47.0], [313.039795, 23.0], [347.090302, 20.0], [353.060791, 167.0], [356.057892, 27.0], [383.077515, 144.0], [385.088013, 38.0], [429.022888, 30.0], [473.105286, 110.0], [473.140015, 54.0], [503.115204, 104.0], [593.155823, 999.0], [594.166321, 14.0], [618.236206, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N5-Carbamoyl-N2-(phenylacetyl)ornithine (delta mass: 315.1309 Da; putative annotation: N/A; putative formula: C18H23NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_GG7_01_8442:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329892", "EXTRACTSCAN": "8353", "SCANS": "8353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007p-0890000000-c5990e7d32db7dce3af2"}, "peaks": [[81.622498, 34.0], [131.0802, 980.0], [157.063507, 81.0], [174.0849, 746.0], [249.122803, 827.0], [271.168213, 64.0], [275.097809, 37.0], [290.759613, 22.0], [292.1297, 999.0], [313.097595, 54.0], [607.225281, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 502.3315 Da; putative annotation: N/A; putative formula: C31H42N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:3735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329893", "EXTRACTSCAN": "8354", "SCANS": "8354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3400090000-f93fb4aa5af1e7962f5f"}, "peaks": [[55.701401, 13.0], [55.704399, 41.0], [59.012402, 47.0], [71.012299, 38.0], [75.007301, 21.0], [85.028198, 119.0], [92.660202, 19.0], [95.012703, 38.0], [99.007599, 43.0], [103.002602, 36.0], [113.0233, 372.0], [117.018097, 10.0], [175.024307, 109.0], [501.324402, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Ser (delta mass: 30.0113 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL2:scan:2656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329894", "EXTRACTSCAN": "8355", "SCANS": "8355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-21550b2f8b43757f8200"}, "peaks": [[56.014599, 21.0], [58.0317, 24.0], [60.994301, 28.0], [73.038803, 21.0], [74.024696, 362.0], [87.056099, 172.0], [99.056297, 152.0], [104.035896, 49.0], [115.0513, 73.0], [117.067398, 35.0], [129.064804, 32.0], [131.046204, 999.0], [143.045105, 62.0], [161.057007, 377.0], [173.045502, 53.0], [191.065796, 144.0], [191.081802, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 100.0524 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_02:scan:322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329895", "EXTRACTSCAN": "8356", "SCANS": "8356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9800000000-5c22622652b83da25085"}, "peaks": [[59.013199, 101.0], [66.035103, 999.0], [108.047501, 613.0], [134.058105, 152.0], [141.047394, 234.0], [208.085495, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-3-methyl-1H-indole-2-carboxylic acid (delta mass: 15.0194 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329896", "EXTRACTSCAN": "8357", "SCANS": "8357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1920000000-2627ae554f44160d4584"}, "peaks": [[54.8386, 18.0], [55.291302, 18.0], [63.9366, 17.0], [65.718903, 19.0], [66.653297, 18.0], [70.461998, 15.0], [73.028801, 18.0], [78.848198, 18.0], [93.995003, 24.0], [98.116898, 22.0], [108.171501, 19.0], [121.029297, 50.0], [122.969398, 45.0], [147.045197, 34.0], [148.053101, 999.0], [163.076706, 71.0], [192.042694, 232.0], [193.241592, 19.0], [207.066193, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 258.0596 Da; putative annotation: N/A; putative formula: C18H11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G1_4-:scan:3668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329897", "EXTRACTSCAN": "8358", "SCANS": "8358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0509000000-8bee7280268a215dde55"}, "peaks": [[69.717903, 15.0], [77.548203, 16.0], [79.957497, 24.0], [80.074402, 14.0], [119.050598, 29.0], [119.512001, 16.0], [135.945297, 25.0], [170.005096, 18.0], [183.011597, 524.0], [184.017807, 31.0], [195.901001, 14.0], [197.028305, 24.0], [217.240601, 17.0], [311.172394, 30.0], [325.183197, 999.0], [326.185791, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VIII (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D9_Hand_swab_pre_Tomato:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329898", "EXTRACTSCAN": "8359", "SCANS": "8359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-6389335000-96baa10e8bf6750e908c"}, "peaks": [[57.033798, 10.0], [59.013302, 153.0], [68.995399, 13.0], [71.009598, 13.0], [71.0131, 203.0], [73.029198, 95.0], [83.013496, 46.0], [85.028801, 84.0], [87.008202, 14.0], [89.024399, 83.0], [93.033997, 13.0], [99.008301, 57.0], [101.024399, 160.0], [106.041603, 20.0], [112.985802, 40.0], [113.024597, 52.0], [115.039902, 16.0], [119.050797, 13.0], [125.0242, 18.0], [141.017105, 34.0], [143.035095, 13.0], [175.112701, 11.0], [177.092102, 16.0], [187.037292, 32.0], [191.108398, 12.0], [213.039703, 41.0], [213.090393, 62.0], [281.15509, 14.0], [299.165314, 835.0], [303.136292, 54.0], [321.147003, 999.0], [407.259491, 11.0], [461.22049, 192.0], [483.199799, 222.0], [593.266418, 383.0], [615.241272, 581.0], [617.89801, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 38.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:11100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329899", "EXTRACTSCAN": "8360", "SCANS": "8360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001d-7930000000-08b822a762fbb468260e"}, "peaks": [[53.270699, 133.0], [58.6008, 154.0], [63.005299, 134.0], [64.769997, 165.0], [66.182999, 162.0], [78.292999, 147.0], [79.3582, 144.0], [83.049698, 743.0], [91.9151, 199.0], [106.726501, 175.0], [112.985603, 248.0], [113.060097, 168.0], [119.667999, 163.0], [143.604996, 171.0], [145.635101, 183.0], [162.628799, 196.0], [189.091995, 999.0], [190.094604, 202.0], [210.399307, 174.0], [229.899994, 168.0], [242.957901, 214.0], [266.81369, 192.0], [295.134003, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 43.8162 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.862000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC2_2:scan:2387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329900", "EXTRACTSCAN": "8361", "SCANS": "8361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-ff162f6185beccc94273"}, "peaks": [[61.9883, 94.0], [65.998596, 55.0], [79.957603, 61.0], [88.6092, 23.0], [94.935799, 23.0], [108.321503, 28.0], [116.0522, 48.0], [141.869598, 83.0], [144.0466, 999.0], [159.880295, 86.0], [170.25, 29.0], [188.035904, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 778.4523 Da; putative annotation: N/A; putative formula: C36H62N10O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.508000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098416_n:scan:1706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329901", "EXTRACTSCAN": "8362", "SCANS": "8362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9610000000-a978c785a8d3e7b2258e"}, "peaks": [[50.281799, 73.0], [59.012402, 999.0], [61.505798, 73.0], [66.266098, 82.0], [69.032997, 209.0], [71.012299, 446.0], [75.007202, 141.0], [85.027901, 738.0], [89.023003, 427.0], [95.012001, 116.0], [95.048698, 344.0], [97.401398, 91.0], [99.007301, 216.0], [101.023102, 422.0], [113.023201, 538.0], [116.969704, 85.0], [119.0336, 149.0], [121.064499, 284.0], [130.255295, 93.0], [131.0336, 154.0], [139.002106, 128.0], [141.692993, 80.0], [147.081207, 105.0], [161.044296, 260.0], [162.242294, 99.0], [164.047897, 100.0], [165.627594, 81.0], [179.055206, 95.0], [209.077896, 94.0], [221.064606, 440.0], [262.031494, 89.0], [275.083099, 91.0], [350.787689, 95.0], [601.060608, 101.0], [956.873413, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084286:GNPS00001_D8_n:scan:28", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329902", "EXTRACTSCAN": "8363", "SCANS": "8363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-5900000000-aab2ee3f4b82a79fdeae"}, "peaks": [[50.4608, 13.0], [52.6134, 12.0], [57.364498, 13.0], [60.484798, 11.0], [63.933399, 12.0], [64.459396, 15.0], [64.648499, 12.0], [64.8237, 13.0], [65.0382, 28.0], [69.159302, 13.0], [70.246498, 13.0], [76.570702, 13.0], [79.017502, 30.0], [80.0252, 16.0], [81.033203, 87.0], [82.533401, 13.0], [83.048897, 126.0], [84.989197, 15.0], [86.1586, 14.0], [89.7286, 15.0], [90.219398, 15.0], [92.529701, 14.0], [93.033203, 866.0], [94.036598, 54.0], [95.048798, 88.0], [107.049004, 999.0], [108.020302, 60.0], [108.0522, 37.0], [109.028099, 157.0], [111.0438, 60.0], [121.028297, 550.0], [122.031601, 31.0], [135.711395, 17.0], [137.023499, 18.0], [151.039001, 363.0], [172.965607, 31.0], [173.021103, 115.0], [175.036697, 96.0], [218.988098, 22.0], [219.0271, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 1.9323 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Ga.mo._1-A,2_01_16800:scan:2214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329903", "EXTRACTSCAN": "8364", "SCANS": "8364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0529000000-a5e18c66682ecc137f98"}, "peaks": [[51.806599, 38.0], [61.051601, 41.0], [67.1036, 41.0], [79.784599, 64.0], [139.8806, 39.0], [142.180603, 45.0], [155.860199, 48.0], [162.524399, 38.0], [183.010605, 426.0], [184.013901, 90.0], [187.100006, 57.0], [196.651794, 43.0], [197.026199, 72.0], [197.1008, 48.0], [197.975601, 54.0], [198.039795, 43.0], [201.009003, 54.0], [210.289001, 56.0], [211.035904, 79.0], [211.861404, 38.0], [212.061005, 79.0], [222.173798, 54.0], [225.051407, 56.0], [282.266113, 54.0], [321.532898, 48.0], [325.187805, 999.0], [325.327606, 68.0], [325.93631, 48.0], [326.187103, 260.0], [326.2612, 68.0], [327.185089, 229.0], [327.281708, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-N-ACETYL-GLUTAMINE (delta mass: 114.105 Da; putative annotation: N/A; putative formula: C7H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098430_n:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329904", "EXTRACTSCAN": "8365", "SCANS": "8365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0901000000-58cb06de7a8f7b457f33"}, "peaks": [[57.032902, 10.0], [58.0284, 71.0], [59.012402, 24.0], [85.027702, 14.0], [87.043198, 11.0], [101.070503, 26.0], [109.027802, 10.0], [109.039597, 24.0], [125.034302, 15.0], [125.070602, 309.0], [127.049896, 444.0], [128.033997, 84.0], [143.081299, 74.0], [145.060593, 999.0], [169.060806, 215.0], [170.045395, 13.0], [173.081207, 12.0], [176.996094, 11.0], [183.1017, 14.0], [187.071503, 365.0], [195.138901, 12.0], [197.003006, 15.0], [197.117996, 14.0], [201.113007, 15.0], [215.071198, 15.0], [239.129303, 19.0], [257.139404, 17.0], [283.166992, 33.0], [301.074493, 13.0], [301.131104, 29.0], [301.176605, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 496.1581 Da; putative annotation: N/A; putative formula: C23H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:3479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329905", "EXTRACTSCAN": "8366", "SCANS": "8366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0900-0910002000-7683eaa59b618a88ca9c"}, "peaks": [[59.013199, 21.0], [67.018402, 64.0], [68.997704, 124.0], [71.013298, 69.0], [89.0242, 24.0], [95.013702, 49.0], [101.0242, 28.0], [108.021698, 479.0], [109.029503, 73.0], [111.008698, 44.0], [121.029099, 20.0], [122.037498, 37.0], [123.008797, 110.0], [123.045197, 537.0], [132.021896, 49.0], [136.016495, 21.0], [147.0448, 39.0], [148.016907, 44.0], [150.032104, 227.0], [151.003799, 134.0], [151.039993, 32.0], [152.011505, 494.0], [153.019104, 31.0], [153.055603, 33.0], [163.039993, 41.0], [165.019302, 21.0], [165.055298, 33.0], [166.0271, 256.0], [167.034897, 980.0], [177.055695, 37.0], [178.0271, 527.0], [179.034698, 63.0], [181.050598, 28.0], [193.050507, 296.0], [194.022095, 204.0], [195.029495, 23.0], [207.029602, 27.0], [209.045395, 686.0], [254.042099, 22.0], [269.066193, 127.0], [343.080811, 38.0], [361.092804, 489.0], [403.102997, 148.0], [425.144409, 24.0], [433.114288, 25.0], [463.124695, 153.0], [469.1362, 20.0], [633.181824, 30.0], [645.18158, 82.0], [663.193481, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 162.049 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G4_RG4_01_8390:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329906", "EXTRACTSCAN": "8367", "SCANS": "8367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f96-0902000000-9c17ede4dae95b09cd99"}, "peaks": [[135.041306, 216.0], [173.045898, 449.0], [179.032196, 805.0], [191.055099, 999.0], [285.032288, 202.0], [353.082489, 692.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 249.1217 Da; putative annotation: N/A; putative formula: C11H23NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329907", "EXTRACTSCAN": "8368", "SCANS": "8368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9610000000-2b7ebff569d1720d7f41"}, "peaks": [[55.0182, 37.0], [57.033798, 47.0], [58.005299, 85.0], [59.010101, 28.0], [59.013199, 999.0], [66.034401, 46.0], [71.013298, 839.0], [72.992699, 158.0], [81.021599, 34.0], [83.049599, 26.0], [85.029198, 166.0], [85.065399, 96.0], [86.060799, 33.0], [87.008598, 45.0], [89.0242, 653.0], [92.043198, 26.0], [97.065598, 24.0], [101.021599, 91.0], [103.917397, 28.0], [110.052498, 30.0], [113.003098, 30.0], [113.0158, 78.0], [114.044098, 23.0], [124.061798, 95.0], [124.996696, 40.0], [126.040901, 340.0], [126.8657, 132.0], [128.056595, 39.0], [131.020004, 24.0], [138.042007, 69.0], [139.013504, 31.0], [139.062103, 28.0], [140.057297, 45.0], [154.037292, 42.0], [154.074005, 57.0], [156.053207, 680.0], [157.058197, 33.0], [166.076004, 41.0], [167.010498, 38.0], [168.054993, 249.0], [174.066605, 32.0], [182.072205, 42.0], [185.004105, 25.0], [187.018906, 37.0], [188.083298, 74.0], [198.068405, 45.0], [200.084793, 50.0], [210.070297, 244.0], [216.7285, 23.0], [242.099396, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100905 Galactinol|Gla+myo-inositol|6beta-Galactinol|1-O-alpha-D-Galactosyl-D-myo-inositol (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:4821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329908", "EXTRACTSCAN": "8369", "SCANS": "8369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-6902000000-b3d9134e8a41df868cab"}, "peaks": [[51.691002, 113.0], [59.013, 425.0], [63.2216, 143.0], [71.013397, 596.0], [87.008202, 315.0], [88.7696, 125.0], [89.0243, 926.0], [101.0242, 516.0], [113.024902, 828.0], [119.034897, 333.0], [129.078506, 143.0], [143.0354, 265.0], [161.045593, 899.0], [179.056396, 770.0], [263.668091, 189.0], [278.183014, 144.0], [341.10849, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100615 Uridine|araU|Uracilriboside|1-beta-D-Ribofuranosyluracil|Uracil-1-beta-D-ribofuranoside (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:1883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329909", "EXTRACTSCAN": "8370", "SCANS": "8370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-3960000000-a7208d3d5d278ec3b973"}, "peaks": [[64.806099, 81.0], [69.476402, 87.0], [75.278999, 73.0], [78.190598, 82.0], [79.1707, 96.0], [80.679001, 86.0], [85.667099, 81.0], [85.772202, 98.0], [87.601402, 83.0], [88.406502, 75.0], [96.824898, 103.0], [107.734802, 78.0], [108.999001, 97.0], [110.024803, 705.0], [111.020103, 253.0], [117.373199, 86.0], [120.9655, 98.0], [128.035706, 198.0], [128.968399, 88.0], [138.973999, 93.0], [144.307693, 93.0], [152.035294, 121.0], [154.133194, 95.0], [168.031693, 104.0], [197.301605, 87.0], [200.056595, 463.0], [204.364395, 83.0], [243.062103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 131.0392 Da; putative annotation: N/A; putative formula: C5H9NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_2_NEG_C18:scan:5533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329910", "EXTRACTSCAN": "8371", "SCANS": "8371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024l-5910000000-3b443fb3ade1b2bddfff"}, "peaks": [[56.461201, 198.0], [57.057999, 181.0], [57.198299, 219.0], [59.0135, 788.0], [61.988098, 287.0], [71.013603, 282.0], [72.687798, 188.0], [72.992798, 685.0], [73.029701, 244.0], [79.525902, 199.0], [85.029297, 275.0], [89.023903, 195.0], [90.437599, 189.0], [101.0242, 357.0], [103.003601, 261.0], [113.0242, 721.0], [131.035202, 226.0], [146.960999, 828.0], [147.032196, 237.0], [148.040405, 213.0], [160.039902, 496.0], [174.9561, 999.0], [178.276505, 444.0], [178.292999, 450.0], [193.035095, 900.0], [213.994598, 255.0], [262.01651, 435.0], [308.472687, 195.0], [324.073212, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 276.0618 Da; putative annotation: N/A; putative formula: C11H12N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329911", "EXTRACTSCAN": "8372", "SCANS": "8372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btj-9430000000-921c358b8e14e024b2db"}, "peaks": [[52.985298, 95.0], [56.145901, 101.0], [57.033401, 109.0], [58.940899, 112.0], [59.012402, 566.0], [64.763702, 114.0], [65.303802, 124.0], [67.687302, 121.0], [71.012398, 488.0], [72.9916, 157.0], [77.297302, 110.0], [78.634102, 107.0], [85.028198, 999.0], [87.007202, 244.0], [89.023003, 211.0], [89.625603, 120.0], [95.012497, 295.0], [95.283096, 140.0], [99.007202, 392.0], [103.002403, 187.0], [103.993599, 117.0], [104.215302, 129.0], [111.014198, 118.0], [113.022903, 991.0], [134.035507, 175.0], [149.059998, 337.0], [175.022797, 200.0], [179.302002, 147.0], [181.416306, 144.0], [207.065002, 937.0], [232.695206, 137.0], [264.275299, 155.0], [275.092712, 307.0], [386.098389, 140.0], [451.124908, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 196.0373 Da; putative annotation: N/A; putative formula: C9H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:1829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329912", "EXTRACTSCAN": "8373", "SCANS": "8373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7609000000-6de859ab60777812cc5b"}, "peaks": [[57.235802, 24.0], [57.452099, 25.0], [59.009998, 26.0], [59.012501, 337.0], [69.561203, 155.0], [71.012497, 146.0], [75.692001, 26.0], [83.012497, 31.0], [84.183197, 26.0], [85.028, 61.0], [85.767799, 26.0], [87.435402, 25.0], [89.023102, 58.0], [96.7799, 60.0], [101.022903, 89.0], [101.796799, 26.0], [111.007301, 145.0], [112.0243, 27.0], [113.022598, 59.0], [119.033401, 50.0], [125.096001, 29.0], [134.145401, 26.0], [139.038498, 40.0], [139.307907, 33.0], [167.032898, 27.0], [169.012894, 39.0], [195.0289, 232.0], [331.139496, 73.0], [375.092194, 999.0], [375.131287, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 116.0108 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329913", "EXTRACTSCAN": "8374", "SCANS": "8374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-2890000000-44c45bc13565531b6168"}, "peaks": [[58.995201, 32.0], [59.0131, 14.0], [65.038803, 24.0], [82.029503, 94.0], [86.006699, 237.0], [96.045403, 27.0], [98.024902, 41.0], [100.040398, 253.0], [108.045303, 33.0], [110.024399, 30.0], [112.022499, 48.0], [114.038002, 34.0], [124.047997, 10.0], [124.077003, 37.0], [125.006798, 17.0], [127.0037, 23.0], [129.019501, 62.0], [136.0401, 35.0], [138.055603, 21.0], [142.033203, 137.0], [152.071793, 215.0], [153.002396, 11.0], [164.071503, 29.0], [168.011993, 13.0], [170.028198, 206.0], [196.0439, 115.0], [198.059006, 67.0], [214.053101, 14.0], [242.049393, 999.0], [268.028687, 106.0], [286.03949, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 432.1426 Da; putative annotation: N/A; putative formula: C25H25N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329914", "EXTRACTSCAN": "8375", "SCANS": "8375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9818000000-c6e5e774e4cc432b56ee"}, "peaks": [[51.625198, 29.0], [52.379101, 25.0], [58.004601, 36.0], [59.0126, 175.0], [59.0149, 33.0], [61.924999, 31.0], [65.366699, 28.0], [66.855499, 32.0], [68.268799, 29.0], [71.012604, 436.0], [72.991699, 77.0], [85.028099, 82.0], [87.007401, 86.0], [88.924797, 32.0], [89.023201, 781.0], [100.713699, 31.0], [101.0233, 355.0], [113.023499, 232.0], [116.927299, 99.0], [119.033798, 264.0], [123.7117, 32.0], [129.484207, 38.0], [136.015198, 41.0], [143.033997, 89.0], [151.0392, 64.0], [161.023102, 36.0], [161.044998, 92.0], [166.025894, 83.0], [179.055496, 290.0], [181.050095, 73.0], [211.060699, 37.0], [279.065002, 78.0], [280.072998, 41.0], [294.090088, 149.0], [295.060913, 107.0], [309.077087, 57.0], [310.085205, 214.0], [311.095612, 43.0], [325.107788, 343.0], [337.10849, 59.0], [355.11731, 106.0], [385.129608, 999.0], [403.139191, 71.0], [565.190796, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 302.1723 Da; putative annotation: N/A; putative formula: C19H28O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329915", "EXTRACTSCAN": "8376", "SCANS": "8376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9201000000-8c6921d48a3734246f16"}, "peaks": [[58.0047, 10.0], [59.012501, 999.0], [71.012398, 148.0], [72.991699, 23.0], [83.012398, 12.0], [85.028099, 31.0], [89.023003, 278.0], [101.023003, 171.0], [113.023003, 95.0], [119.033699, 116.0], [135.044006, 13.0], [211.133102, 20.0], [373.186615, 49.0], [391.197205, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 76.0521 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0176_3:scan:688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329916", "EXTRACTSCAN": "8377", "SCANS": "8377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1910000000-04c6406edb666546b59f"}, "peaks": [[59.012501, 163.0], [61.987, 26.0], [67.560997, 16.0], [94.065002, 21.0], [99.007301, 23.0], [99.9244, 30.0], [107.049004, 41.0], [113.276901, 18.0], [115.038803, 23.0], [116.874802, 16.0], [119.5271, 19.0], [123.0439, 19.0], [125.059502, 380.0], [127.038803, 126.0], [133.0298, 17.0], [133.7108, 16.0], [134.734604, 17.0], [134.850098, 16.0], [147.661896, 18.0], [151.038895, 89.0], [169.049606, 999.0], [170.052704, 39.0], [172.953201, 27.0], [174.289993, 21.0], [180.988297, 45.0], [187.060196, 17.0], [197.674805, 17.0], [199.940308, 23.0], [204.989197, 34.0], [227.091797, 57.0], [237.178299, 19.0], [243.872299, 18.0], [244.893402, 32.0], [244.984497, 28.0], [245.103195, 87.0], [245.175293, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 394.1623 Da; putative annotation: N/A; putative formula: C20H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:5117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329917", "EXTRACTSCAN": "8378", "SCANS": "8378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c01-9850020000-6366ba43c0390b1da902"}, "peaks": [[57.033501, 15.0], [58.005299, 85.0], [59.013199, 456.0], [60.149502, 21.0], [62.079102, 19.0], [69.034103, 57.0], [70.0597, 17.0], [71.013298, 769.0], [72.992599, 163.0], [73.028999, 255.0], [76.536598, 20.0], [83.013397, 36.0], [85.029099, 280.0], [86.000603, 35.0], [87.0084, 355.0], [87.044899, 57.0], [89.0242, 196.0], [97.0298, 46.0], [99.045097, 78.0], [101.0243, 609.0], [103.0401, 220.0], [113.024498, 54.0], [115.039597, 31.0], [119.035202, 110.0], [125.024498, 73.0], [131.034897, 175.0], [143.035004, 166.0], [143.5634, 22.0], [145.050507, 117.0], [146.725494, 21.0], [148.401901, 28.0], [148.503296, 21.0], [161.133606, 188.0], [163.061203, 999.0], [179.314606, 23.0], [187.113998, 28.0], [205.071503, 431.0], [205.123199, 527.0], [249.113098, 811.0], [265.092285, 76.0], [422.445587, 23.0], [531.244385, 101.0], [561.908081, 31.0], [575.234375, 560.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CFA-L-isoleucine (delta mass: 250.1565 Da; putative annotation: N/A; putative formula: C15H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:4_1_clavu_M_SAMPLE_OE_5-Media_7_A4_Neg:scan:2539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329918", "EXTRACTSCAN": "8379", "SCANS": "8379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0609000000-d22d20401b644f81233b"}, "peaks": [[82.952599, 14.0], [126.091003, 13.0], [130.085999, 40.0], [161.096207, 14.0], [163.111694, 663.0], [191.106598, 20.0], [249.149094, 14.0], [276.196808, 83.0], [320.186615, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 488.1747 Da; putative annotation: N/A; putative formula: C21H33N2O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E10_NEG:scan:126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329919", "EXTRACTSCAN": "8380", "SCANS": "8380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9403000000-2f2bf8c6ef896b585533"}, "peaks": [[53.814899, 17.0], [55.0177, 21.0], [57.0331, 56.0], [59.012501, 60.0], [66.345703, 20.0], [67.017502, 21.0], [68.996803, 24.0], [69.033203, 102.0], [71.012497, 142.0], [73.028099, 109.0], [77.310799, 15.0], [83.012497, 18.0], [85.028198, 312.0], [87.003403, 20.0], [87.007401, 999.0], [87.012901, 35.0], [95.012398, 43.0], [97.028198, 211.0], [97.543404, 20.0], [103.038803, 66.0], [113.022903, 52.0], [114.641899, 18.0], [115.002197, 75.0], [118.116898, 17.0], [127.777, 19.0], [141.204697, 18.0], [157.012894, 77.0], [175.023605, 782.0], [217.034607, 191.0], [258.670105, 19.0], [303.071808, 537.0], [321.082092, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanine (delta mass: 415.135 Da; putative annotation: N/A; putative formula: C16H25N5O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:1490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329920", "EXTRACTSCAN": "8381", "SCANS": "8381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-1950000000-cec9e03e5ce181f91513"}, "peaks": [[58.018902, 29.0], [66.0084, 65.0], [66.418404, 29.0], [67.521896, 27.0], [70.880798, 59.0], [75.574303, 26.0], [80.276901, 34.0], [107.034897, 58.0], [108.019501, 67.0], [111.368896, 34.0], [112.987999, 37.0], [126.029198, 189.0], [133.014297, 494.0], [150.040894, 999.0], [185.683899, 37.0], [220.919296, 28.0], [224.552307, 43.0], [282.084503, 954.0], [282.108704, 20.0], [288.063202, 32.0], [504.722412, 30.0], [546.719177, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 689.6334 Da; putative annotation: N/A; putative formula: C45H79N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "868.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:Blank_NEG_1:scan:7563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329921", "EXTRACTSCAN": "8382", "SCANS": "8382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-7920001010-523797c1d728348e5433"}, "peaks": [[59.013901, 999.0], [67.659897, 242.0], [71.013901, 688.0], [89.024399, 915.0], [100.0849, 227.0], [100.932503, 236.0], [101.024597, 793.0], [113.024902, 510.0], [119.034897, 452.0], [120.261002, 222.0], [151.996704, 253.0], [156.999298, 231.0], [169.584198, 283.0], [253.2173, 515.0], [278.4646, 242.0], [287.111298, 305.0], [365.376007, 324.0], [688.629517, 644.0], [868.673279, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 184.0286 Da; putative annotation: N/A; putative formula: C8H9O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36RZM_BESC-351-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run382:scan:2778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329922", "EXTRACTSCAN": "8383", "SCANS": "8383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-5902650000-82177cacbc0e5e1d8c4d"}, "peaks": [[59.0131, 143.0], [65.583099, 23.0], [69.785202, 23.0], [71.013397, 223.0], [73.028999, 34.0], [73.991997, 22.0], [82.606903, 24.0], [89.024101, 314.0], [91.943001, 29.0], [95.014, 39.0], [101.024399, 250.0], [108.021896, 41.0], [113.024399, 104.0], [119.034698, 174.0], [125.0242, 146.0], [128.642197, 27.0], [145.256699, 25.0], [161.044907, 53.0], [165.055496, 556.0], [179.056, 123.0], [221.066605, 70.0], [230.501404, 26.0], [244.923203, 27.0], [263.075714, 43.0], [323.0979, 361.0], [489.160889, 999.0], [489.231201, 51.0], [525.138428, 873.0], [525.231628, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A8_Peach_Peach1:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329923", "EXTRACTSCAN": "8384", "SCANS": "8384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0900000000-46a30e8b9839646ae410"}, "peaks": [[72.992599, 10.0], [81.034401, 21.0], [93.034103, 24.0], [95.013496, 18.0], [108.0215, 49.0], [109.029602, 119.0], [111.008499, 15.0], [119.014297, 11.0], [123.008499, 29.0], [123.044701, 53.0], [124.016197, 28.0], [136.0159, 67.0], [137.025101, 999.0], [138.0271, 31.0], [147.046097, 28.0], [165.018799, 626.0], [165.054703, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 312.1364 Da; putative annotation: N/A; putative formula: C19H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098493_n:scan:1034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329924", "EXTRACTSCAN": "8385", "SCANS": "8385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9434600000-ab89483a808782721f27"}, "peaks": [[52.0961, 28.0], [55.453602, 29.0], [57.033001, 45.0], [58.051102, 31.0], [59.012402, 426.0], [60.330002, 35.0], [61.512798, 29.0], [71.012299, 288.0], [73.028, 66.0], [78.957497, 40.0], [85.028, 95.0], [87.007401, 32.0], [89.023003, 238.0], [90.491096, 31.0], [92.103996, 39.0], [95.012802, 34.0], [96.958199, 63.0], [97.028, 120.0], [99.0439, 91.0], [101.023201, 191.0], [108.019798, 36.0], [113.023201, 78.0], [119.033699, 73.0], [119.048401, 40.0], [121.028603, 42.0], [123.0438, 41.0], [135.044098, 54.0], [161.058701, 45.0], [165.054901, 117.0], [173.060394, 35.0], [175.096298, 62.0], [195.066299, 62.0], [204.398697, 32.0], [211.075699, 44.0], [213.091797, 227.0], [225.090897, 43.0], [233.081894, 65.0], [236.068298, 53.0], [241.086105, 41.0], [293.119385, 273.0], [310.117004, 58.0], [311.127808, 286.0], [329.138885, 284.0], [344.128204, 56.0], [359.150787, 161.0], [438.526794, 38.0], [490.178497, 146.0], [491.1922, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.0326 Da; putative annotation: Morin; putative formula: C15H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:8099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329925", "EXTRACTSCAN": "8386", "SCANS": "8386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5915000000-2e854aa13225d4e164ea"}, "peaks": [[50.971901, 47.0], [51.764999, 40.0], [57.1679, 38.0], [59.013199, 257.0], [61.987801, 56.0], [71.013397, 239.0], [73.0289, 57.0], [75.435799, 43.0], [82.793404, 45.0], [83.013298, 56.0], [87.643204, 47.0], [89.0242, 507.0], [92.882599, 46.0], [101.024399, 305.0], [113.024498, 219.0], [119.035004, 186.0], [121.029503, 129.0], [125.024399, 227.0], [126.0448, 45.0], [133.827896, 43.0], [143.035095, 100.0], [143.984802, 45.0], [151.003693, 461.0], [160.511398, 48.0], [169.014008, 340.0], [170.018097, 49.0], [174.0858, 48.0], [174.955902, 74.0], [175.003494, 55.0], [178.490707, 41.0], [178.998795, 55.0], [179.056, 99.0], [184.117798, 47.0], [205.014297, 76.0], [205.123596, 59.0], [217.013596, 55.0], [275.019012, 54.0], [292.529297, 47.0], [293.55481, 53.0], [300.027191, 83.0], [300.99881, 85.0], [301.035187, 999.0], [302.038391, 252.0], [303.012909, 47.0], [385.187408, 127.0], [391.352112, 50.0], [463.055908, 77.0], [463.086304, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 203.0795 Da; putative annotation: Massbank:RP014511 N-Acetyl-D-Mannosamine|aldehydo-N-acetyl-D-mannosamine|N-[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329926", "EXTRACTSCAN": "8387", "SCANS": "8387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-5910000000-a1e474ca66071f5fdf2e"}, "peaks": [[59.013599, 293.0], [71.013802, 237.0], [72.032303, 10.0], [73.029297, 13.0], [83.013298, 17.0], [87.008598, 37.0], [89.024399, 999.0], [89.028702, 13.0], [90.816299, 10.0], [92.064102, 14.0], [99.008698, 33.0], [101.0243, 375.0], [107.568199, 10.0], [113.024498, 194.0], [119.034897, 730.0], [131.034698, 72.0], [142.050797, 23.0], [143.034897, 93.0], [149.045593, 51.0], [161.045502, 148.0], [177.559006, 10.0], [179.056107, 876.0], [184.6436, 13.0], [185.045197, 23.0], [221.066498, 231.0], [263.077515, 46.0], [267.298187, 12.0], [283.651886, 13.0], [382.13739, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 368.1842 Da; putative annotation: 2-Cyclohexen-1-one, 4-[(1E)-3-(.beta.-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-3,5,5-trimethyl-, (4S)-; putative formula: C19H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096952_n:scan:1135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329927", "EXTRACTSCAN": "8388", "SCANS": "8388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9804210000-77d5e2588ed1fbc12f90"}, "peaks": [[57.033199, 77.0], [59.012402, 999.0], [60.015598, 71.0], [71.012497, 699.0], [73.028, 321.0], [75.007301, 99.0], [83.012299, 129.0], [85.028099, 300.0], [87.007401, 87.0], [87.043602, 85.0], [89.023102, 945.0], [99.0075, 109.0], [101.023102, 989.0], [113.023201, 350.0], [119.033997, 169.0], [121.027802, 89.0], [125.023499, 118.0], [125.059303, 95.0], [126.538696, 81.0], [131.034103, 301.0], [137.575607, 78.0], [143.106796, 84.0], [149.045197, 272.0], [149.059998, 87.0], [161.0448, 317.0], [175.0979, 114.0], [179.035202, 109.0], [187.098404, 77.0], [191.055099, 177.0], [202.208496, 91.0], [209.078796, 115.0], [260.365112, 74.0], [315.160797, 179.0], [316.164398, 167.0], [317.167389, 329.0], [337.144806, 208.0], [338.147705, 234.0], [339.14679, 401.0], [353.198303, 140.0], [362.304688, 75.0], [380.038086, 91.0], [477.216492, 143.0], [478.214905, 105.0], [479.219391, 589.0], [485.236694, 199.0], [500.201904, 87.0], [501.200989, 415.0], [503.248993, 109.0], [529.2276, 94.0], [547.244629, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329928", "EXTRACTSCAN": "8389", "SCANS": "8389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lxy-7920000000-52a897f7c3a69515d120"}, "peaks": [[54.514801, 21.0], [58.029598, 228.0], [59.0107, 34.0], [59.013599, 647.0], [63.547501, 19.0], [66.6427, 19.0], [71.013702, 70.0], [71.050102, 23.0], [76.897499, 20.0], [81.034401, 40.0], [82.029602, 35.0], [83.530899, 26.0], [84.045303, 24.0], [89.0243, 251.0], [96.045197, 104.0], [98.061096, 960.0], [101.0242, 127.0], [110.061096, 440.0], [119.035004, 32.0], [122.060898, 42.0], [124.039597, 37.0], [128.071594, 52.0], [138.056198, 33.0], [140.071701, 562.0], [142.050995, 821.0], [152.071594, 999.0], [202.072495, 58.0], [218.1035, 52.0], [242.306396, 27.0], [262.092987, 789.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 192.0147 Da; putative annotation: N/A; putative formula: C12H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2042_neg:scan:5898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329929", "EXTRACTSCAN": "8390", "SCANS": "8390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4901000000-e8195be1900aa0f4a84d"}, "peaks": [[59.013302, 140.0], [71.013496, 582.0], [73.029198, 187.0], [83.013702, 27.0], [85.029297, 155.0], [87.008598, 26.0], [89.0243, 60.0], [95.013702, 22.0], [97.029404, 23.0], [99.008698, 90.0], [101.0243, 527.0], [113.0243, 425.0], [116.906998, 298.0], [125.0243, 25.0], [129.019196, 14.0], [143.034805, 75.0], [159.0298, 150.0], [161.045395, 999.0], [189.040298, 132.0], [195.066406, 10.0], [214.001602, 44.0], [215.009598, 106.0], [216.013, 113.0], [225.0168, 11.0], [304.049408, 40.0], [306.954712, 187.0], [309.170593, 13.0], [353.060211, 78.0], [353.125214, 13.0], [353.162201, 38.0], [353.196991, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 190.0476 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329930", "EXTRACTSCAN": "8391", "SCANS": "8391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-7900000000-b714b0eb6d01ed5a5651"}, "peaks": [[55.3899, 28.0], [59.013599, 299.0], [61.451302, 27.0], [71.013702, 495.0], [73.0261, 29.0], [73.029404, 321.0], [81.0345, 42.0], [83.013901, 76.0], [85.029503, 41.0], [87.008698, 143.0], [89.0243, 666.0], [92.063103, 75.0], [95.013702, 52.0], [96.381798, 33.0], [97.029404, 393.0], [99.0448, 33.0], [101.024399, 999.0], [101.636101, 36.0], [108.3806, 36.0], [113.024498, 352.0], [115.039803, 123.0], [119.034897, 184.0], [125.0243, 98.0], [129.019394, 64.0], [131.035294, 48.0], [141.018799, 39.0], [143.034805, 423.0], [149.046799, 32.0], [161.045502, 576.0], [167.423203, 29.0], [179.056, 257.0], [189.041397, 42.0], [221.0672, 87.0], [263.077911, 68.0], [369.133392, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 200.0687 Da; putative annotation: N/A; putative formula: C4H9N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329931", "EXTRACTSCAN": "8392", "SCANS": "8392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3904000000-f4dff84ee07d3245393d"}, "peaks": [[59.013599, 107.0], [71.013802, 93.0], [72.989304, 12.0], [72.992996, 153.0], [73.029099, 38.0], [75.008499, 45.0], [85.029503, 112.0], [87.008698, 22.0], [89.024399, 112.0], [95.013603, 35.0], [99.008499, 52.0], [99.044601, 13.0], [101.024399, 60.0], [102.997498, 10.0], [103.0037, 165.0], [111.008499, 15.0], [113.016296, 18.0], [113.024399, 618.0], [113.0327, 11.0], [113.0355, 12.0], [115.003197, 13.0], [117.019096, 15.0], [129.019501, 46.0], [131.035095, 87.0], [133.013794, 36.0], [140.011505, 20.0], [149.045395, 13.0], [151.0401, 14.0], [157.013794, 33.0], [163.024704, 24.0], [169.049896, 17.0], [173.1185, 11.0], [175.024704, 160.0], [187.060898, 28.0], [193.017197, 15.0], [193.035202, 600.0], [193.053894, 12.0], [193.536499, 11.0], [199.061203, 83.0], [216.981598, 15.0], [217.072006, 73.0], [217.107605, 44.0], [235.044998, 13.0], [270.876007, 10.0], [275.040802, 36.0], [333.083313, 21.0], [358.104004, 26.0], [375.131714, 16.0], [393.10321, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [3,4,5-trihydroxy-6-[4-hydroxy-2-[(1,2,3,6-tetrahydroxycyclohexanecarbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate (delta mass: 1160.3653 Da; putative annotation: N/A; putative formula: C90H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1739.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_GA7_01_3298:scan:206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329932", "EXTRACTSCAN": "8393", "SCANS": "8393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-0900210000-df4551ee69f44d14fd8e"}, "peaks": [[83.052399, 11.0], [111.008698, 22.0], [111.046097, 18.0], [121.029701, 29.0], [127.040298, 24.0], [137.024307, 66.0], [138.032501, 322.0], [139.039902, 316.0], [145.050705, 27.0], [151.039795, 29.0], [155.0354, 164.0], [156.041107, 11.0], [163.039001, 25.0], [173.046295, 999.0], [174.049805, 50.0], [175.052795, 12.0], [181.051605, 33.0], [189.036407, 13.0], [191.056107, 530.0], [192.061203, 24.0], [193.051804, 17.0], [405.120209, 714.0], [406.122314, 134.0], [407.125885, 17.0], [579.174805, 255.0], [580.176819, 68.0], [581.181885, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Acetyloxy)-3-methylbenzoic acid (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329933", "EXTRACTSCAN": "8394", "SCANS": "8394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-4b99841327379f759a73"}, "peaks": [[56.132702, 15.0], [59.012501, 22.0], [69.033203, 43.0], [73.170303, 17.0], [74.3666, 19.0], [93.033203, 30.0], [95.048798, 20.0], [99.007401, 28.0], [105.069397, 82.0], [106.041199, 19.0], [107.048798, 37.0], [117.032898, 53.0], [119.048599, 44.0], [121.027901, 65.0], [121.064301, 117.0], [123.043602, 45.0], [133.027695, 25.0], [134.035904, 173.0], [137.022797, 38.0], [145.028, 61.0], [147.043503, 36.0], [148.050507, 21.0], [149.023605, 42.0], [149.059402, 999.0], [149.0952, 28.0], [150.030396, 32.0], [151.037903, 18.0], [163.001801, 21.0], [163.039001, 30.0], [163.074097, 21.0], [165.054092, 25.0], [166.026703, 18.0], [167.103195, 17.0], [175.038605, 54.0], [177.018906, 20.0], [177.055206, 15.0], [178.025208, 36.0], [190.377197, 21.0], [193.013397, 42.0], [193.0495, 346.0], [193.066498, 28.0], [193.085693, 67.0], [205.440308, 17.0], [216.595901, 18.0], [219.064804, 25.0], [237.039001, 259.0], [237.076004, 107.0], [237.1129, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 276.1201 Da; putative annotation: N/A; putative formula: C19H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:11360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329934", "EXTRACTSCAN": "8395", "SCANS": "8395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4940000000-0ea78877f5a722980af5"}, "peaks": [[50.184898, 46.0], [57.116001, 48.0], [58.9436, 52.0], [59.0131, 73.0], [61.955299, 57.0], [63.354, 50.0], [71.0131, 101.0], [73.588203, 64.0], [82.320702, 69.0], [83.049599, 537.0], [83.338898, 58.0], [89.024002, 107.0], [105.553101, 58.0], [113.060799, 224.0], [125.024399, 76.0], [125.510902, 56.0], [127.076401, 196.0], [137.060699, 186.0], [147.378998, 55.0], [154.779297, 62.0], [155.071396, 125.0], [161.060501, 57.0], [167.071594, 74.0], [168.9832, 61.0], [169.013702, 140.0], [169.951401, 63.0], [189.091995, 999.0], [190.095901, 86.0], [201.055801, 160.0], [202.063797, 69.0], [203.667892, 57.0], [204.288193, 54.0], [272.616089, 58.0], [294.751587, 67.0], [294.990387, 84.0], [295.133606, 565.0], [296.13681, 80.0], [327.123505, 64.0], [425.237213, 70.0], [571.35083, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 220.0942 Da; putative annotation: N/A; putative formula: C9H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:10357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329935", "EXTRACTSCAN": "8396", "SCANS": "8396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7689000000-6452236ff8a61c941c1b"}, "peaks": [[51.9338, 46.0], [54.822899, 47.0], [58.011398, 51.0], [59.013199, 167.0], [67.558601, 43.0], [67.833801, 58.0], [68.263702, 47.0], [71.013397, 102.0], [74.544601, 50.0], [74.959099, 46.0], [75.789299, 43.0], [79.672302, 56.0], [83.050003, 300.0], [87.0448, 79.0], [87.856003, 54.0], [103.381599, 52.0], [108.595703, 54.0], [109.029297, 53.0], [112.7183, 48.0], [112.985703, 69.0], [113.024399, 78.0], [121.029503, 296.0], [122.551102, 50.0], [138.283493, 49.0], [147.045197, 116.0], [168.568207, 53.0], [169.014297, 109.0], [179.070801, 68.0], [204.860199, 65.0], [205.072403, 52.0], [205.086899, 720.0], [206.090302, 123.0], [216.670197, 63.0], [297.455994, 57.0], [298.983704, 126.0], [299.991394, 174.0], [301.035187, 58.0], [301.106689, 60.0], [327.123688, 999.0], [328.127594, 201.0], [332.579407, 60.0], [375.538086, 56.0], [517.582092, 59.0], [519.759094, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 190.1372 Da; putative annotation: N/A; putative formula: C13H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329936", "EXTRACTSCAN": "8397", "SCANS": "8397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8902000000-54627f15bb08921b1225"}, "peaks": [[55.018299, 36.0], [57.034, 23.0], [59.013302, 248.0], [71.013496, 984.0], [72.992599, 11.0], [73.029099, 361.0], [75.0084, 15.0], [83.013702, 68.0], [85.029297, 375.0], [87.008499, 21.0], [89.0243, 141.0], [95.014, 55.0], [97.029404, 43.0], [99.008698, 167.0], [101.024399, 776.0], [113.024597, 592.0], [113.0326, 19.0], [113.0364, 10.0], [119.034897, 38.0], [125.024696, 48.0], [129.019104, 19.0], [143.035202, 64.0], [159.030106, 161.0], [159.042007, 12.0], [161.0457, 999.0], [205.035904, 25.0], [318.691803, 11.0], [331.176392, 577.0], [351.181885, 13.0], [351.220093, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 286.1214 Da; putative annotation: N/A; putative formula: C18H22O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_G11:scan:802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329937", "EXTRACTSCAN": "8398", "SCANS": "8398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-6900000000-0be5e3630135f3ffaf76"}, "peaks": [[59.013199, 351.0], [71.009598, 23.0], [71.013397, 325.0], [73.029099, 30.0], [75.0131, 13.0], [77.211601, 12.0], [81.540497, 12.0], [85.029099, 58.0], [87.008202, 18.0], [89.0242, 999.0], [91.919899, 16.0], [99.008202, 19.0], [100.456497, 15.0], [101.024399, 327.0], [113.024399, 192.0], [117.907501, 16.0], [118.9244, 41.0], [119.034897, 171.0], [123.080498, 14.0], [125.0243, 61.0], [129.019394, 18.0], [131.035004, 504.0], [137.024307, 146.0], [143.035294, 35.0], [149.045593, 488.0], [151.040298, 16.0], [159.704895, 15.0], [161.045898, 38.0], [165.055893, 23.0], [179.055801, 114.0], [191.056305, 397.0], [195.065598, 17.0], [225.078995, 18.0], [267.416809, 16.0], [292.714508, 14.0], [303.087494, 214.0], [415.160095, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 172.1012 Da; putative annotation: N/A; putative formula: C9H17OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329938", "EXTRACTSCAN": "8399", "SCANS": "8399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2911000000-6bc7fe94531226f4e05d"}, "peaks": [[52.408798, 53.0], [59.013, 163.0], [61.987499, 181.0], [71.012703, 118.0], [73.028198, 51.0], [84.219101, 46.0], [85.0289, 71.0], [88.039398, 148.0], [89.023201, 76.0], [89.830902, 46.0], [101.023499, 165.0], [111.006897, 81.0], [113.023201, 88.0], [116.071098, 61.0], [127.050499, 65.0], [128.034103, 79.0], [131.035004, 54.0], [147.044205, 421.0], [163.060501, 999.0], [164.070908, 829.0], [169.097397, 470.0], [195.164001, 49.0], [220.912506, 89.0], [263.141693, 109.0], [273.161713, 77.0], [289.093201, 148.0], [291.137787, 79.0], [317.151001, 214.0], [335.128815, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 236.0901 Da; putative annotation: N/A; putative formula: C12H17N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329939", "EXTRACTSCAN": "8400", "SCANS": "8400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-6988000000-641739534020f38df985"}, "peaks": [[53.144402, 29.0], [59.012699, 203.0], [61.987301, 46.0], [71.012802, 164.0], [73.006104, 29.0], [73.028603, 44.0], [74.023399, 35.0], [84.979401, 28.0], [85.028603, 73.0], [87.007698, 35.0], [89.023399, 270.0], [101.023399, 250.0], [105.344803, 35.0], [113.023499, 108.0], [119.033699, 81.0], [127.050797, 34.0], [128.034103, 137.0], [131.033905, 321.0], [131.070297, 57.0], [161.045105, 77.0], [173.429092, 29.0], [177.076096, 130.0], [207.086899, 999.0], [223.074203, 37.0], [223.1064, 31.0], [253.092697, 37.0], [276.367889, 31.0], [322.140503, 51.0], [339.130005, 862.0], [341.185394, 79.0], [355.161285, 37.0], [385.120087, 31.0], [385.172302, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 474.186 Da; putative annotation: N/A; putative formula: C21H34N2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:6601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329940", "EXTRACTSCAN": "8401", "SCANS": "8401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-4903000000-f770890db51e1c0d6c6c"}, "peaks": [[59.012798, 131.0], [60.625099, 93.0], [71.012703, 191.0], [79.385803, 88.0], [85.028198, 141.0], [89.023201, 321.0], [101.023697, 97.0], [113.0233, 364.0], [125.926697, 93.0], [128.034302, 109.0], [130.086395, 86.0], [131.033997, 999.0], [149.044601, 134.0], [173.933395, 89.0], [221.298096, 187.0], [311.160706, 779.0], [469.213409, 91.0], [542.906982, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 185.1235 Da; putative annotation: N/A; putative formula: C10H19NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_E:scan:761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329941", "EXTRACTSCAN": "8402", "SCANS": "8402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01xx-3912000000-80658eb5a45b64ff9a35"}, "peaks": [[59.013199, 191.0], [61.8969, 16.0], [61.987499, 16.0], [71.013298, 161.0], [72.992599, 232.0], [73.028801, 48.0], [79.956596, 54.0], [80.964401, 19.0], [85.024399, 15.0], [85.029099, 258.0], [89.0242, 115.0], [91.055, 68.0], [95.013496, 71.0], [96.9599, 28.0], [99.008499, 24.0], [101.024101, 89.0], [103.003502, 117.0], [106.980698, 25.0], [113.024399, 601.0], [114.028, 21.0], [124.007202, 141.0], [131.034897, 132.0], [133.014206, 137.0], [135.045197, 33.0], [146.961105, 84.0], [154.996399, 303.0], [157.013397, 21.0], [157.123001, 19.0], [162.023193, 28.0], [163.399399, 17.0], [174.9561, 460.0], [175.025101, 121.0], [187.007507, 19.0], [193.035202, 999.0], [194.038605, 28.0], [201.112595, 58.0], [203.033295, 30.0], [203.128403, 154.0], [215.001694, 29.0], [215.018097, 205.0], [219.026993, 16.0], [242.942703, 23.0], [243.019699, 49.0], [250.077301, 15.0], [252.054993, 54.0], [290.107513, 78.0], [310.133911, 25.0], [375.068695, 16.0], [377.145691, 68.0], [378.159088, 804.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 190.0176 Da; putative annotation: N/A; putative formula: C5H2N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Q:scan:1168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329942", "EXTRACTSCAN": "8403", "SCANS": "8403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-9881000000-231802ed0a4436d5cc12"}, "peaks": [[53.5979, 71.0], [59.013199, 430.0], [61.9879, 999.0], [62.310699, 85.0], [68.147598, 87.0], [71.013298, 404.0], [71.701797, 80.0], [72.992599, 599.0], [73.029099, 78.0], [75.008301, 440.0], [76.058098, 77.0], [80.073502, 76.0], [83.501297, 95.0], [85.029198, 147.0], [87.008698, 95.0], [89.023903, 191.0], [94.994797, 87.0], [101.0243, 449.0], [103.003601, 223.0], [104.063499, 80.0], [113.024498, 697.0], [122.308601, 79.0], [131.035599, 101.0], [140.812302, 91.0], [141.001999, 897.0], [160.766098, 95.0], [178.948395, 149.0], [190.123093, 122.0], [193.035797, 609.0], [198.060196, 390.0], [205.281799, 98.0], [207.275299, 93.0], [211.000198, 205.0], [218.987305, 374.0], [231.005203, 114.0], [238.993607, 910.0], [258.999115, 738.0], [279.007599, 444.0], [298.07489, 813.0], [383.172302, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 244.0196 Da; putative annotation: N/A; putative formula: C13H8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:1178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329943", "EXTRACTSCAN": "8404", "SCANS": "8404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1890000000-59d5d84aff28a7326a98"}, "peaks": [[63.961601, 38.0], [64.969498, 65.0], [72.992401, 10.0], [73.0289, 14.0], [85.029099, 57.0], [95.013496, 12.0], [113.024399, 221.0], [131.035294, 24.0], [139.993698, 28.0], [141.001602, 295.0], [164.074997, 53.0], [175.024796, 92.0], [198.059494, 287.0], [240.1064, 55.0], [284.096313, 999.0], [285.099701, 53.0], [352.084015, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 256.0733 Da; putative annotation: N/A; putative formula: C15H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329944", "EXTRACTSCAN": "8405", "SCANS": "8405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-7920000000-0bbaeee7fff2e0e949ce"}, "peaks": [[57.034, 46.0], [59.013302, 211.0], [61.9879, 13.0], [71.013496, 93.0], [72.992699, 29.0], [73.0289, 17.0], [75.0084, 130.0], [85.029297, 491.0], [87.008598, 55.0], [89.0242, 45.0], [95.013802, 172.0], [96.959999, 16.0], [99.008797, 194.0], [103.0037, 81.0], [111.008797, 16.0], [113.024597, 999.0], [114.028, 33.0], [115.003799, 47.0], [117.019302, 77.0], [119.050499, 18.0], [129.019501, 57.0], [135.008896, 31.0], [149.024506, 196.0], [153.019501, 19.0], [157.014496, 22.0], [175.024902, 179.0], [221.072601, 38.0], [255.066299, 340.0], [256.070496, 25.0], [369.09729, 28.0], [431.098785, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 244.1308 Da; putative annotation: N/A; putative formula: C12H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329945", "EXTRACTSCAN": "8406", "SCANS": "8406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9410100000-a7ee06d9332fe7d09806"}, "peaks": [[55.017502, 70.0], [57.033298, 30.0], [58.004398, 29.0], [59.012501, 999.0], [69.208702, 252.0], [71.012497, 894.0], [72.991997, 56.0], [73.028099, 408.0], [83.012497, 68.0], [85.028198, 248.0], [87.0075, 66.0], [87.420998, 26.0], [89.023102, 485.0], [89.536003, 31.0], [94.635101, 28.0], [95.012802, 64.0], [96.778099, 92.0], [99.007698, 37.0], [101.023003, 512.0], [104.692299, 28.0], [113.022797, 275.0], [119.033501, 231.0], [125.022797, 52.0], [125.095497, 44.0], [131.033707, 74.0], [143.033295, 57.0], [159.029404, 32.0], [161.043793, 193.0], [179.054993, 350.0], [221.066101, 156.0], [243.123306, 495.0], [289.917999, 43.0], [423.074402, 98.0], [423.132812, 55.0], [423.186707, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 296.1988 Da; putative annotation: N/A; putative formula: C17H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329946", "EXTRACTSCAN": "8407", "SCANS": "8407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-9400100000-5ec452c562dc2762abae"}, "peaks": [[55.017502, 75.0], [57.033298, 63.0], [59.012501, 999.0], [63.1889, 46.0], [71.012497, 835.0], [73.028297, 298.0], [73.997498, 52.0], [82.835098, 47.0], [85.028297, 116.0], [89.023102, 672.0], [96.776199, 126.0], [97.027901, 52.0], [99.0075, 700.0], [101.0233, 387.0], [111.621696, 54.0], [113.023102, 162.0], [115.919701, 63.0], [116.9272, 124.0], [119.034103, 49.0], [125.022697, 66.0], [125.095901, 78.0], [131.033493, 165.0], [139.075699, 68.0], [149.044403, 331.0], [151.112, 137.0], [161.044205, 94.0], [183.065598, 87.0], [187.097, 81.0], [191.055099, 222.0], [201.077103, 68.0], [309.077301, 52.0], [313.164886, 166.0], [370.027588, 46.0], [417.784912, 61.0], [445.206604, 738.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 546.0875 Da; putative annotation: N/A; putative formula: C25H19N6O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329947", "EXTRACTSCAN": "8408", "SCANS": "8408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9711000000-a9027fd65c62a95aa739"}, "peaks": [[55.019001, 47.0], [57.034801, 20.0], [58.0061, 55.0], [59.013901, 562.0], [61.5103, 13.0], [69.034798, 81.0], [71.0103, 13.0], [71.014, 779.0], [72.993103, 33.0], [73.029602, 289.0], [81.034599, 23.0], [83.013901, 124.0], [85.0298, 145.0], [87.008904, 78.0], [89.024597, 279.0], [94.514198, 13.0], [95.014198, 50.0], [97.029602, 225.0], [99.009201, 17.0], [101.024498, 578.0], [113.0242, 150.0], [115.040703, 39.0], [119.0354, 81.0], [125.024498, 20.0], [131.0354, 26.0], [131.314697, 14.0], [141.849701, 15.0], [143.035202, 134.0], [161.0298, 34.0], [161.032898, 12.0], [161.045593, 999.0], [179.050507, 412.0], [200.376999, 16.0], [221.046204, 246.0], [263.041107, 81.0], [281.047791, 85.0], [295.85849, 13.0], [341.060486, 96.0], [373.978302, 16.0], [383.066315, 352.0], [425.070709, 73.0], [485.085114, 17.0], [545.005676, 24.0], [545.093079, 217.0], [650.975281, 14.0], [665.123596, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 685.2803 Da; putative annotation: N/A; putative formula: C50H39NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1026.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:5029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329948", "EXTRACTSCAN": "8409", "SCANS": "8409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ec-0903003000-0c3bffd399326233ce3a"}, "peaks": [[59.011799, 19.0], [73.0271, 34.0], [89.0215, 47.0], [97.027802, 37.0], [101.023201, 149.0], [113.0233, 21.0], [115.035698, 13.0], [119.0326, 23.0], [143.032196, 96.0], [161.044495, 999.0], [162.0466, 38.0], [179.053207, 362.0], [180.0569, 19.0], [263.072815, 79.0], [264.07901, 11.0], [281.089386, 32.0], [341.108002, 480.0], [342.110687, 187.0], [503.166107, 12.0], [623.208313, 18.0], [624.219116, 17.0], [683.230774, 217.0], [684.23407, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329949", "EXTRACTSCAN": "8410", "SCANS": "8410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9100000000-765ec427af0d452fe58c"}, "peaks": [[41.000801, 124.0], [43.0173, 61.0], [45.000198, 43.0], [51.023102, 34.0], [55.018398, 93.0], [57.032799, 250.0], [59.011002, 493.0], [61.9874, 17.0], [67.0205, 17.0], [69.0327, 34.0], [71.013, 359.0], [72.808998, 17.0], [72.991402, 408.0], [83.012703, 34.0], [84.022202, 43.0], [84.771004, 17.0], [85.027397, 999.0], [87.005997, 215.0], [89.023201, 17.0], [95.010696, 135.0], [96.992203, 17.0], [99.008102, 34.0], [101.020699, 52.0], [111.008102, 17.0], [113.020599, 405.0], [114.998299, 34.0], [130.062393, 17.0], [156.944199, 17.0], [168.987595, 17.0], [235.170105, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 148.0538 Da; putative annotation: N/A; putative formula: C2H8N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:44_b2t4_wt:scan:2167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329950", "EXTRACTSCAN": "8411", "SCANS": "8411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1950000000-ecd6a819b12da7b124aa"}, "peaks": [[50.965199, 33.0], [53.320599, 33.0], [67.679901, 36.0], [87.055901, 52.0], [100.804604, 37.0], [104.635803, 36.0], [112.049797, 47.0], [130.032898, 123.0], [130.087097, 48.0], [144.122894, 39.0], [146.081604, 999.0], [147.058594, 47.0], [217.118896, 262.0], [258.582794, 40.0], [264.798615, 40.0], [277.123413, 472.0], [355.899689, 35.0], [425.062103, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 48.0202 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:18:scan:2987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329951", "EXTRACTSCAN": "8412", "SCANS": "8412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-adcdc25bb0a935dc1d41"}, "peaks": [[116.051697, 25.0], [118.993797, 19.0], [128.0513, 164.0], [130.066498, 129.0], [132.0457, 14.0], [144.044998, 24.0], [157.051804, 19.0], [158.060303, 999.0], [159.063995, 49.0], [162.9823, 31.0], [172.039398, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (12Z,15Z)-7,9,10-Trihydroxyoctadeca-12,15-dienoic acid (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_16b_NEG:scan:2683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329952", "EXTRACTSCAN": "8413", "SCANS": "8413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2269000000-f14c5c0d2fcb33f15432"}, "peaks": [[57.0336, 32.0], [59.012901, 24.0], [69.033699, 10.0], [71.049103, 15.0], [72.991898, 14.0], [73.028397, 16.0], [78.958, 59.0], [79.956299, 23.0], [80.915802, 11.0], [80.964104, 33.0], [87.044098, 62.0], [96.959, 18.0], [96.968399, 50.0], [107.085602, 61.0], [121.064598, 12.0], [125.096199, 17.0], [127.111603, 12.0], [137.095993, 36.0], [155.106903, 14.0], [165.0914, 17.0], [171.102005, 236.0], [183.102203, 22.0], [201.112701, 335.0], [203.143906, 14.0], [218.578506, 35.0], [219.138107, 14.0], [221.154404, 175.0], [231.138901, 11.0], [231.175507, 21.0], [239.165207, 217.0], [251.165298, 45.0], [257.153198, 11.0], [275.130707, 10.0], [275.165314, 35.0], [275.201691, 38.0], [276.136688, 10.0], [291.196808, 77.0], [301.143585, 12.0], [301.180786, 23.0], [303.162811, 10.0], [309.207397, 66.0], [319.154297, 46.0], [319.191406, 82.0], [327.217896, 999.0], [327.252014, 15.0], [363.106506, 15.0], [363.142792, 39.0], [363.184692, 160.0], [363.264801, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-trans-Prostaglandin D2 (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230621_PGH2_ox:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329953", "EXTRACTSCAN": "8414", "SCANS": "8414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00sr-0595000000-fa08894425c9bc9dcbad"}, "peaks": [[59.013802, 47.0], [83.050102, 10.0], [95.050102, 21.0], [106.042603, 18.0], [107.050301, 30.0], [109.065903, 23.0], [119.050301, 11.0], [121.065804, 72.0], [124.052902, 14.0], [133.065598, 11.0], [135.044998, 14.0], [135.081497, 42.0], [145.065903, 22.0], [146.073898, 11.0], [147.081406, 11.0], [153.0923, 16.0], [158.073593, 44.0], [159.081604, 15.0], [160.089401, 33.0], [161.097305, 40.0], [173.097198, 13.0], [174.105103, 11.0], [187.1129, 33.0], [189.128494, 734.0], [191.1082, 13.0], [203.144104, 99.0], [206.130905, 15.0], [215.107697, 11.0], [217.159607, 41.0], [229.159897, 11.0], [229.195999, 26.0], [233.118301, 741.0], [243.175095, 15.0], [251.128799, 127.0], [271.206696, 992.0], [273.18631, 15.0], [289.217285, 96.0], [297.185699, 15.0], [315.196503, 999.0], [333.207214, 319.0], [351.217499, 48.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060\"\" (delta mass: 342.0952 Da; putative annotation: N/A; putative formula: C15H18O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:3438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329954", "EXTRACTSCAN": "8415", "SCANS": "8415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-116r-0900300000-052aa27b2d6a8c1e24e5"}, "peaks": [[57.2892, 54.0], [57.3843, 47.0], [57.585201, 54.0], [85.029099, 227.0], [95.013702, 88.0], [95.457603, 63.0], [105.324699, 62.0], [108.021797, 856.0], [109.029701, 385.0], [123.009003, 148.0], [133.0298, 328.0], [135.045197, 265.0], [137.024506, 346.0], [152.011597, 764.0], [153.019104, 501.0], [161.024399, 852.0], [179.035706, 72.0], [181.324402, 65.0], [191.055695, 245.0], [222.971603, 63.0], [303.110199, 65.0], [315.072296, 148.0], [318.792389, 66.0], [357.086487, 88.0], [477.104706, 999.0], [495.113892, 437.0], [495.159088, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 61.0257 Da; putative annotation: N/A; putative formula: H3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC08_Hilic_neg:scan:2300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329955", "EXTRACTSCAN": "8416", "SCANS": "8416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9700000000-2499537ad58cd8ab5107"}, "peaks": [[60.018501, 206.0], [61.991501, 126.0], [71.013397, 577.0], [72.011398, 45.0], [72.018501, 79.0], [73.033096, 23.0], [83.013603, 97.0], [85.031097, 98.0], [87.008301, 124.0], [88.041901, 923.0], [89.024101, 999.0], [90.029701, 429.0], [101.023102, 414.0], [102.024399, 228.0], [113.024101, 918.0], [114.028397, 43.0], [116.039803, 57.0], [119.035896, 493.0], [120.035004, 408.0], [120.043602, 87.0], [127.002296, 180.0], [161.051605, 67.0], [170.047394, 173.0], [180.063904, 36.0], [183.032196, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 112.021 Da; putative annotation: N/A; putative formula: C3H4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048155TP36_3Philic_P3A12_01_14255:scan:1823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329956", "EXTRACTSCAN": "8417", "SCANS": "8417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4943000000-bfaafcbcf51ae58c2e9a"}, "peaks": [[41.998299, 48.0], [51.612499, 27.0], [70.144699, 30.0], [74.008102, 127.0], [76.001701, 42.0], [78.957901, 31.0], [84.010696, 226.0], [94.982101, 87.0], [96.961403, 22.0], [99.926697, 46.0], [101.026001, 49.0], [117.034897, 39.0], [125.899101, 26.0], [131.039902, 26.0], [137.073502, 36.0], [139.052399, 22.0], [154.038498, 30.0], [158.290497, 38.0], [171.001801, 34.0], [171.057693, 34.0], [172.061493, 27.0], [192.048996, 999.0], [193.006607, 26.0], [193.0522, 95.0], [195.126602, 31.0], [209.0952, 46.0], [213.102798, 24.0], [217.040207, 34.0], [224.943207, 36.0], [238.951401, 23.0], [244.449493, 46.0], [265.148193, 197.0], [266.149414, 52.0], [270.117401, 41.0], [271.977997, 35.0], [289.101196, 111.0], [289.129791, 47.0], [291.0979, 34.0], [313.235413, 38.0], [332.094513, 20.0], [333.091705, 260.0], [334.092194, 38.0], [335.104095, 73.0], [336.145691, 37.0], [348.190308, 28.0], [374.175507, 38.0], [382.170685, 26.0], [403.944794, 24.0], [405.172089, 46.0], [444.274689, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 358.1057 Da; putative annotation: N/A; putative formula: C22H19N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096913_n:scan:761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329957", "EXTRACTSCAN": "8418", "SCANS": "8418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9812000000-5ebd4e311dbc3a739fb0"}, "peaks": [[51.481602, 89.0], [59.012402, 999.0], [70.677696, 92.0], [71.012299, 446.0], [73.027901, 296.0], [85.028, 176.0], [87.006599, 99.0], [89.023003, 555.0], [101.022903, 402.0], [103.038597, 257.0], [112.9842, 129.0], [113.022797, 140.0], [117.424797, 119.0], [119.0336, 137.0], [125.022903, 332.0], [158.519501, 108.0], [163.059906, 239.0], [167.264893, 144.0], [168.042297, 182.0], [174.116196, 117.0], [176.088806, 105.0], [197.043701, 125.0], [242.657104, 124.0], [282.337494, 119.0], [295.060303, 122.0], [307.10321, 138.0], [342.074005, 137.0], [357.098389, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 178.048 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096991_n:scan:139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329958", "EXTRACTSCAN": "8419", "SCANS": "8419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9700000000-3773ae1cb2f98bb9ea14"}, "peaks": [[59.012299, 340.0], [61.467098, 84.0], [63.1464, 77.0], [71.012299, 283.0], [72.7099, 76.0], [73.024498, 64.0], [73.027901, 429.0], [75.007301, 999.0], [81.797203, 67.0], [83.012199, 107.0], [85.027901, 130.0], [86.161903, 72.0], [89.023003, 437.0], [96.958801, 959.0], [96.967499, 70.0], [97.028397, 115.0], [99.007103, 146.0], [101.023102, 547.0], [103.0383, 89.0], [107.539803, 75.0], [113.023102, 247.0], [115.039001, 112.0], [129.018204, 310.0], [131.033798, 102.0], [143.033005, 122.0], [145.013306, 160.0], [155.944901, 74.0], [159.029297, 90.0], [161.044693, 263.0], [163.011307, 81.0], [176.899597, 571.0], [177.039902, 777.0], [177.077606, 116.0], [221.066696, 212.0], [279.616486, 88.0], [299.818207, 83.0], [321.693787, 80.0], [519.15863, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2-Hydroxyethyl)-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile (delta mass: 15.0241 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329959", "EXTRACTSCAN": "8420", "SCANS": "8420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090000000-a07a5ba9b1d15264ff89"}, "peaks": [[61.436501, 18.0], [65.0214, 18.0], [67.654198, 20.0], [68.1092, 21.0], [87.1661, 21.0], [91.798698, 44.0], [92.309998, 18.0], [92.332397, 17.0], [102.102097, 19.0], [102.148903, 23.0], [121.528099, 20.0], [121.7229, 25.0], [126.620697, 19.0], [147.287094, 19.0], [232.985901, 26.0], [237.091095, 33.0], [240.988495, 53.0], [250.099701, 139.0], [251.107193, 57.0], [260.995911, 33.0], [265.086792, 215.0], [266.094604, 999.0], [266.123505, 44.0], [274.890808, 24.0], [281.066193, 32.0], [281.11911, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 316.2403 Da; putative annotation: N/A; putative formula: C21H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_33_HILICneg:scan:8870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329960", "EXTRACTSCAN": "8421", "SCANS": "8421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-5900030000-d74b87370c4d749e032a"}, "peaks": [[57.348, 40.0], [59.013802, 331.0], [71.014099, 114.0], [72.993202, 299.0], [73.0298, 70.0], [75.009201, 75.0], [85.029503, 129.0], [89.024498, 110.0], [101.025002, 106.0], [103.004402, 128.0], [113.024803, 394.0], [125.874199, 43.0], [131.035797, 100.0], [193.035797, 999.0], [275.174896, 61.0], [314.970703, 48.0], [509.276093, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3-hydroxybenzoate (delta mass: 166.063 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_A2_446:scan:1524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329961", "EXTRACTSCAN": "8422", "SCANS": "8422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-734dda3fce88556cdc7b"}, "peaks": [[92.026398, 54.0], [93.034203, 204.0], [95.013496, 29.0], [108.0215, 38.0], [136.016495, 61.0], [137.024399, 148.0], [165.055603, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 274.0472 Da; putative annotation: N/A; putative formula: C10H18N2O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:1893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329962", "EXTRACTSCAN": "8423", "SCANS": "8423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-83c81d44e913b603143f"}, "peaks": [[96.968803, 40.0], [110.985298, 19.0], [138.977997, 10.0], [168.987396, 10.0], [199.002106, 12.0], [241.015396, 38.0], [259.024109, 365.0], [273.038605, 999.0], [533.067078, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 23.999 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329963", "EXTRACTSCAN": "8424", "SCANS": "8424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3920000000-82304ae9c3877c174616"}, "peaks": [[58.0284, 245.0], [70.028297, 137.0], [72.0075, 18.0], [75.007004, 14.0], [91.053802, 137.0], [135.043793, 14.0], [147.0439, 271.0], [162.0914, 18.0], [163.038803, 20.0], [164.070496, 999.0], [165.073395, 15.0], [206.081497, 325.0], [206.111298, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 827.2688 Da; putative annotation: N/A; putative formula: C31H53N7O11S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "988.314000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B4:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329964", "EXTRACTSCAN": "8425", "SCANS": "8425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4901010100-bf8af751e09ab28c9eb5"}, "peaks": [[59.014, 127.0], [71.014099, 321.0], [73.029701, 301.0], [75.009102, 42.0], [83.014099, 97.0], [85.0298, 128.0], [87.008904, 113.0], [89.024696, 264.0], [95.014297, 48.0], [97.0299, 224.0], [99.0093, 44.0], [100.040703, 60.0], [101.024696, 564.0], [102.028297, 59.0], [113.024902, 365.0], [115.040398, 78.0], [119.0355, 136.0], [125.024597, 126.0], [129.020096, 50.0], [131.035904, 76.0], [141.020401, 39.0], [143.035599, 224.0], [161.046204, 999.0], [162.050003, 130.0], [179.057007, 328.0], [221.067596, 175.0], [263.078186, 120.0], [323.100586, 57.0], [341.109711, 142.0], [342.113007, 68.0], [383.119812, 134.0], [384.122314, 68.0], [425.131989, 106.0], [426.137085, 71.0], [485.1539, 106.0], [486.157898, 66.0], [503.161407, 73.0], [504.167389, 49.0], [545.173096, 133.0], [546.181213, 133.0], [587.19043, 103.0], [588.183777, 140.0], [647.209717, 106.0], [648.205322, 152.0], [707.230896, 170.0], [708.233215, 364.0], [749.249023, 48.0], [750.245117, 84.0], [948.347595, 40.0], [988.33197, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 82.0002 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:6044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329965", "EXTRACTSCAN": "8426", "SCANS": "8426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-6960000000-2cbf267fb985666384bb"}, "peaks": [[57.0331, 33.0], [59.012299, 304.0], [71.012299, 56.0], [72.991501, 13.0], [73.027802, 15.0], [75.007202, 144.0], [78.957397, 19.0], [83.0121, 11.0], [85.027901, 346.0], [87.007103, 57.0], [89.022903, 51.0], [95.012199, 128.0], [98.999901, 10.0], [99.007004, 165.0], [103.001999, 72.0], [107.0485, 265.0], [111.007004, 14.0], [113.022697, 999.0], [114.026199, 13.0], [115.0019, 39.0], [117.017502, 84.0], [118.967796, 120.0], [129.017593, 69.0], [141.014801, 20.0], [157.012299, 32.0], [175.022903, 228.0], [200.9543, 94.0], [201.002701, 11.0], [201.0233, 172.0], [265.069794, 33.0], [282.955109, 49.0], [283.080109, 962.0], [283.262299, 17.0], [284.083496, 26.0], [365.080414, 34.0], [365.189911, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 218.0761 Da; putative annotation: N/A; putative formula: C13H14OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:3868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329966", "EXTRACTSCAN": "8427", "SCANS": "8427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-5930000000-a49163d46a0726946f54"}, "peaks": [[58.586899, 24.0], [59.012402, 999.0], [66.626404, 27.0], [71.012199, 204.0], [72.991798, 40.0], [78.957603, 66.0], [83.012497, 76.0], [85.028099, 69.0], [86.888, 32.0], [89.022797, 353.0], [96.968102, 81.0], [98.162399, 29.0], [100.038696, 994.0], [101.022797, 644.0], [112.038902, 35.0], [113.0233, 41.0], [113.908997, 42.0], [119.033096, 446.0], [124.006104, 36.0], [125.034302, 62.0], [129.017502, 53.0], [134.045395, 270.0], [142.049194, 100.0], [157.012802, 50.0], [157.589005, 31.0], [160.059799, 95.0], [164.070007, 61.0], [172.952301, 42.0], [173.080093, 46.0], [174.968399, 42.0], [176.056305, 54.0], [192.956894, 98.0], [207.965897, 121.0], [217.003098, 61.0], [217.070007, 779.0], [219.756195, 32.0], [221.530594, 68.0], [245.981598, 70.0], [247.987, 101.0], [260.997711, 28.0], [283.065186, 43.0], [284.069397, 38.0], [303.986603, 66.0], [318.108093, 56.0], [334.057892, 35.0], [346.910004, 32.0], [419.840912, 30.0], [432.249786, 33.0], [438.097107, 42.0], [438.159088, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 500.275 Da; putative annotation: N/A; putative formula: C22H45O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_BA6_01_3322:scan:548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329967", "EXTRACTSCAN": "8428", "SCANS": "8428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-0030900000-b66889db6ef27cee6a1e"}, "peaks": [[78.453102, 13.0], [115.922798, 10.0], [139.011307, 10.0], [165.024399, 53.0], [179.039505, 19.0], [193.018097, 58.0], [205.015198, 27.0], [207.031403, 703.0], [208.037903, 34.0], [249.070694, 13.0], [250.0811, 38.0], [282.076508, 34.0], [350.252594, 12.0], [449.184814, 11.0], [453.237213, 25.0], [469.258392, 20.0], [470.2453, 14.0], [471.210205, 13.0], [471.278015, 699.0], [472.284485, 122.0], [497.260986, 100.0], [498.259186, 32.0], [499.272614, 999.0], [500.276215, 185.0], [503.2565, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Folipastatin (delta mass: 380.1543 Da; putative annotation: N/A; putative formula: C11H12N18O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_BC3_01_3078:scan:409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329968", "EXTRACTSCAN": "8429", "SCANS": "8429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-34725d70df481d96e6d6"}, "peaks": [[175.076996, 14.0], [177.091293, 21.0], [229.0858, 17.0], [277.126892, 14.0], [280.111603, 20.0], [305.118713, 21.0], [319.131592, 15.0], [320.143097, 36.0], [323.128387, 224.0], [335.164215, 225.0], [349.113098, 11.0], [379.155212, 999.0], [380.1586, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 86.0374 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329969", "EXTRACTSCAN": "8430", "SCANS": "8430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072i-9520000000-1705e2354feef2eb41fb"}, "peaks": [[50.1385, 37.0], [54.520302, 38.0], [56.755199, 44.0], [57.033199, 69.0], [58.015701, 36.0], [59.012402, 870.0], [65.215103, 44.0], [71.012398, 528.0], [72.9916, 722.0], [73.002899, 42.0], [73.028, 188.0], [75.007202, 450.0], [85.027901, 655.0], [87.007401, 189.0], [89.022903, 385.0], [95.012398, 118.0], [99.007202, 63.0], [101.022797, 251.0], [103.001999, 303.0], [103.038597, 333.0], [113.022903, 898.0], [117.0177, 59.0], [131.033905, 126.0], [133.012405, 70.0], [139.075806, 58.0], [144.806, 51.0], [157.013794, 86.0], [193.034805, 314.0], [279.072601, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 316.113 Da; putative annotation: N/A; putative formula: C20H17N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:4233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329970", "EXTRACTSCAN": "8431", "SCANS": "8431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-9308000000-c80d5999d801e3206862"}, "peaks": [[58.005402, 37.0], [59.013199, 999.0], [59.427399, 22.0], [66.409798, 22.0], [66.523201, 22.0], [71.013397, 251.0], [72.450699, 21.0], [72.992599, 49.0], [75.677803, 20.0], [76.777901, 25.0], [80.857002, 23.0], [83.0494, 26.0], [85.028999, 60.0], [89.024101, 189.0], [95.013496, 32.0], [101.024498, 119.0], [113.024597, 81.0], [119.034698, 63.0], [141.016907, 325.0], [170.564896, 24.0], [179.056198, 35.0], [323.134796, 996.0], [345.116699, 651.0], [373.279602, 27.0], [389.107086, 87.0], [394.707489, 24.0], [405.132111, 40.0], [405.175995, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329971", "EXTRACTSCAN": "8432", "SCANS": "8432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-5900000000-226af410d06676cc0cc0"}, "peaks": [[57.034401, 33.0], [59.013699, 233.0], [68.9981, 10.0], [71.013802, 129.0], [72.992996, 32.0], [73.029503, 18.0], [75.008698, 138.0], [85.029404, 467.0], [87.008698, 88.0], [89.024399, 79.0], [95.013802, 144.0], [99.008698, 215.0], [103.0037, 85.0], [111.008698, 16.0], [113.024399, 999.0], [115.0037, 63.0], [117.019302, 151.0], [129.019302, 92.0], [134.037292, 214.0], [139.003601, 10.0], [149.060699, 667.0], [157.014297, 27.0], [175.024704, 134.0], [245.081802, 36.0], [325.039307, 49.0], [325.093506, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 147.0686 Da; putative annotation: N/A; putative formula: C9H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329972", "EXTRACTSCAN": "8433", "SCANS": "8433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-6904000000-088eeec25845730ba6c7"}, "peaks": [[57.034302, 36.0], [59.013699, 211.0], [59.814499, 19.0], [61.194599, 26.0], [66.377296, 28.0], [71.013603, 113.0], [72.992798, 26.0], [73.440903, 22.0], [75.008698, 202.0], [85.029404, 367.0], [85.808998, 26.0], [87.008598, 97.0], [89.0243, 70.0], [92.060898, 36.0], [95.013901, 142.0], [95.018997, 24.0], [99.008797, 165.0], [102.811203, 28.0], [103.003403, 60.0], [113.024399, 999.0], [113.032402, 24.0], [115.0037, 39.0], [117.019501, 144.0], [129.019196, 89.0], [133.484207, 27.0], [146.061096, 548.0], [147.039398, 27.0], [157.014999, 31.0], [175.024597, 163.0], [188.845001, 25.0], [322.094086, 317.0], [322.133789, 762.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 332.2562 Da; putative annotation: N/A; putative formula: C18H36O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329973", "EXTRACTSCAN": "8434", "SCANS": "8434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-758b750f109c6ec5ed9f"}, "peaks": [[87.007202, 98.0], [93.033096, 501.0], [135.043793, 562.0], [137.022995, 999.0], [163.038895, 59.0], [179.033905, 548.0], [207.029099, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 459.3195 Da; putative annotation: N/A; putative formula: C24H45NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "666.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329974", "EXTRACTSCAN": "8435", "SCANS": "8435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-2a12459d0642e10544e1"}, "peaks": [[73.317299, 12.0], [82.620003, 11.0], [87.007301, 96.0], [93.033096, 501.0], [100.039101, 24.0], [135.043793, 643.0], [137.023102, 999.0], [155.089493, 14.0], [163.039001, 56.0], [164.706406, 16.0], [179.033997, 648.0], [207.029099, 287.0], [209.262405, 16.0], [233.514999, 14.0], [269.249512, 43.0], [297.243408, 16.0], [313.689301, 15.0], [361.096985, 15.0], [634.188721, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 676.4564 Da; putative annotation: N/A; putative formula: C40H60N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:3160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329975", "EXTRACTSCAN": "8436", "SCANS": "8436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-2844ccdb972e1aca8008"}, "peaks": [[80.308998, 10.0], [87.007301, 77.0], [93.033096, 495.0], [119.048897, 14.0], [135.0439, 577.0], [137.023193, 999.0], [151.661697, 11.0], [163.038605, 48.0], [179.034103, 574.0], [206.997894, 12.0], [207.029205, 234.0], [234.207306, 10.0], [246.862595, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 42.825 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83RM_BESC-905-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run809:scan:1655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329976", "EXTRACTSCAN": "8437", "SCANS": "8437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0700900000-4edf12a8f551f4ab51d5"}, "peaks": [[67.619301, 18.0], [79.562599, 19.0], [83.050201, 63.0], [83.678802, 18.0], [83.789497, 18.0], [101.024498, 31.0], [109.029701, 39.0], [111.045303, 198.0], [113.024597, 39.0], [123.045197, 315.0], [137.024506, 126.0], [155.035004, 295.0], [160.987701, 17.0], [161.024597, 80.0], [161.0457, 184.0], [162.028107, 67.0], [163.029907, 26.0], [163.526993, 19.0], [173.503204, 62.0], [202.984802, 22.0], [254.043503, 35.0], [273.098785, 33.0], [285.097992, 64.0], [317.088196, 98.0], [423.129913, 999.0], [429.976715, 23.0], [466.098785, 154.0], [466.134399, 582.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 478.1628 Da; putative annotation: N/A; putative formula: C27H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:3671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329977", "EXTRACTSCAN": "8438", "SCANS": "8438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3902000000-24a1d17f5cf453870d51"}, "peaks": [[53.2304, 79.0], [59.013599, 139.0], [60.067699, 80.0], [64.730698, 74.0], [85.029099, 357.0], [95.013603, 110.0], [99.0084, 83.0], [105.255501, 81.0], [113.0242, 999.0], [150.056107, 362.0], [151.693695, 97.0], [169.632996, 79.0], [175.024704, 360.0], [178.286499, 312.0], [198.528107, 88.0], [212.265701, 81.0], [326.088593, 447.0], [392.335114, 89.0], [433.669312, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 111.8575 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.882000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:5809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329978", "EXTRACTSCAN": "8439", "SCANS": "8439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-c6a92fe836de250d0362"}, "peaks": [[57.0331, 42.0], [59.012299, 268.0], [71.012299, 101.0], [72.991402, 22.0], [73.027802, 17.0], [74.9627, 23.0], [75.007202, 102.0], [83.012001, 13.0], [85.027901, 491.0], [87.007202, 53.0], [89.022797, 41.0], [95.012199, 179.0], [99.007103, 180.0], [103.001999, 69.0], [110.939301, 654.0], [111.006798, 10.0], [113.022697, 999.0], [115.0019, 35.0], [117.0177, 70.0], [129.017502, 54.0], [157.012497, 29.0], [175.022995, 205.0], [286.970886, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 79.9676 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060136:scan:1155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329979", "EXTRACTSCAN": "8440", "SCANS": "8440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009400000-f2fa91c0360b2b011d6d"}, "peaks": [[254.980698, 14.0], [357.053802, 999.0], [358.057312, 14.0], [451.113495, 87.0], [453.128906, 407.0], [454.132202, 13.0], [525.94928, 40.0], [526.010986, 18.0], [526.071472, 29.0], [526.129578, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Chlorounguinol (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:3140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329980", "EXTRACTSCAN": "8441", "SCANS": "8441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0019000000-d9c73a4ece027f75e253"}, "peaks": [[112.984398, 25.0], [138.994705, 16.0], [155.997299, 34.0], [157.005203, 43.0], [175.0755, 20.0], [182.984604, 39.0], [209.000595, 42.0], [251.107895, 17.0], [255.102997, 22.0], [260.024292, 38.0], [264.07901, 13.0], [267.102509, 55.0], [279.102386, 82.0], [283.097992, 10.0], [295.097412, 75.0], [300.055603, 112.0], [302.035706, 15.0], [303.042786, 448.0], [315.079315, 361.0], [323.092194, 43.0], [359.069092, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 728.1783 Da; putative annotation: N/A; putative formula: C49H24N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-NEB12d:scan:5333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329981", "EXTRACTSCAN": "8442", "SCANS": "8442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8930000000-4f8ee24367bd99f37021"}, "peaks": [[71.011803, 16.0], [84.020203, 34.0], [85.027802, 999.0], [92.191803, 12.0], [103.001801, 25.0], [129.0177, 131.0], [147.028503, 184.0], [173.007996, 21.0], [191.000595, 14.0], [191.018494, 632.0], [191.036407, 18.0], [193.0495, 57.0], [209.029297, 418.0], [529.121216, 23.0], [547.129028, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxycinnamic acid (delta mass: 79.9529 Da; putative annotation: N/A; putative formula: H3O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0056_MX746106_negBA_16-016:scan:213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329982", "EXTRACTSCAN": "8443", "SCANS": "8443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0900000000-6ca6e2b94581b33b5f72"}, "peaks": [[96.957703, 22.0], [106.037804, 12.0], [133.025406, 74.0], [134.034805, 999.0], [149.0578, 126.0], [178.023499, 488.0], [193.046997, 639.0], [273.002808, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 271.9502 Da; putative annotation: N/A; putative formula: C7H4N4O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329983", "EXTRACTSCAN": "8444", "SCANS": "8444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-5941000000-66bfbff23ef1fb232bbd"}, "peaks": [[50.8013, 17.0], [59.012501, 66.0], [61.9869, 211.0], [69.446297, 24.0], [71.012398, 80.0], [73.028099, 142.0], [75.007401, 62.0], [83.048698, 42.0], [85.028198, 42.0], [89.023003, 115.0], [93.033203, 277.0], [96.9589, 32.0], [99.007202, 148.0], [102.955498, 41.0], [104.952499, 48.0], [105.017998, 75.0], [110.412201, 23.0], [111.043503, 124.0], [112.9841, 260.0], [113.022903, 30.0], [119.380798, 31.0], [124.788399, 22.0], [129.640793, 25.0], [137.0233, 110.0], [143.033798, 36.0], [149.044296, 131.0], [155.033905, 109.0], [165.757401, 25.0], [166.995499, 36.0], [172.939301, 92.0], [173.029205, 24.0], [173.031799, 14.0], [173.044495, 733.0], [174.000595, 28.0], [174.047806, 31.0], [180.9729, 32.0], [183.572693, 23.0], [191.055893, 86.0], [240.928802, 32.0], [241.0327, 999.0], [242.036301, 68.0], [308.914001, 32.0], [309.02121, 149.0], [309.083099, 46.0], [377.007996, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 126.0317 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329984", "EXTRACTSCAN": "8445", "SCANS": "8445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9110000000-3fed9a7424a48ab32b67"}, "peaks": [[59.012501, 999.0], [60.5466, 120.0], [65.236, 104.0], [69.033302, 233.0], [69.297997, 418.0], [69.3022, 445.0], [71.012398, 481.0], [76.540802, 123.0], [83.012398, 152.0], [85.028397, 206.0], [87.007301, 220.0], [89.023102, 383.0], [96.780701, 270.0], [101.023102, 296.0], [113.022499, 174.0], [115.560997, 120.0], [119.084503, 110.0], [125.023003, 222.0], [202.641998, 123.0], [206.1716, 123.0], [213.627502, 121.0], [287.119202, 119.0], [291.805511, 121.0], [305.086609, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 296.1091 Da; putative annotation: N/A; putative formula: C16H24O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:8542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329985", "EXTRACTSCAN": "8446", "SCANS": "8446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4869100000-90f8e7a8a0c7fa8e438a"}, "peaks": [[50.278198, 55.0], [54.836102, 58.0], [56.2649, 64.0], [59.7644, 60.0], [59.814499, 66.0], [61.932301, 68.0], [64.713303, 61.0], [71.079903, 62.0], [83.049797, 213.0], [109.028999, 85.0], [110.195396, 75.0], [113.273804, 71.0], [121.029404, 283.0], [124.314697, 70.0], [133.050598, 283.0], [136.557999, 68.0], [144.514603, 67.0], [147.045303, 120.0], [149.3685, 71.0], [174.031403, 81.0], [179.072006, 80.0], [191.396805, 73.0], [205.086899, 634.0], [206.090103, 89.0], [230.097595, 78.0], [233.034103, 75.0], [263.772888, 88.0], [266.5224, 71.0], [273.845215, 79.0], [309.352203, 83.0], [311.129486, 172.0], [327.12381, 999.0], [328.127197, 142.0], [393.447205, 97.0], [402.724396, 81.0], [465.173187, 101.0], [574.707581, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 303.2025 Da; putative annotation: N/A; putative formula: C19H29NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "614.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:11006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329986", "EXTRACTSCAN": "8447", "SCANS": "8447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-5649020000-4a93d0dd7fca9b3773c0"}, "peaks": [[50.2915, 87.0], [56.716801, 77.0], [60.678501, 98.0], [69.138, 80.0], [69.425499, 88.0], [73.518997, 91.0], [75.365898, 89.0], [78.958702, 263.0], [83.049896, 299.0], [87.598602, 116.0], [91.913002, 240.0], [98.280197, 89.0], [101.0606, 155.0], [108.180099, 91.0], [112.985497, 231.0], [114.166496, 87.0], [115.564796, 99.0], [121.029503, 389.0], [122.032997, 147.0], [142.892105, 98.0], [150.896805, 100.0], [152.995804, 195.0], [171.102295, 112.0], [178.6241, 90.0], [183.138901, 91.0], [189.0923, 111.0], [205.087006, 502.0], [206.090393, 214.0], [211.134506, 315.0], [214.266907, 89.0], [224.069595, 142.0], [229.144302, 238.0], [300.999512, 216.0], [311.129211, 999.0], [312.132111, 552.0], [313.13501, 123.0], [329.233612, 614.0], [330.237701, 161.0], [354.808014, 102.0], [458.11969, 115.0], [530.018494, 129.0], [546.711182, 110.0], [554.308472, 209.0], [555.313416, 202.0], [579.508789, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 233.1405 Da; putative annotation: N/A; putative formula: C14H19NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_pool_1:scan:3235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329987", "EXTRACTSCAN": "8448", "SCANS": "8448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gr-5940200000-de6041266210168c0041"}, "peaks": [[57.033199, 21.0], [58.034901, 11.0], [59.012798, 148.0], [68.994499, 23.0], [71.012703, 102.0], [72.991898, 43.0], [73.028198, 17.0], [75.007698, 170.0], [78.957603, 15.0], [85.028397, 374.0], [87.007698, 85.0], [89.0233, 49.0], [95.012802, 130.0], [98.022903, 15.0], [99.007599, 194.0], [102.038002, 12.0], [102.044899, 12.0], [103.0028, 78.0], [111.006302, 11.0], [112.984497, 68.0], [113.002899, 18.0], [113.0233, 999.0], [113.032303, 24.0], [113.047096, 15.0], [114.025902, 19.0], [115.002403, 53.0], [117.018097, 118.0], [124.005402, 25.0], [129.018402, 82.0], [139.002197, 18.0], [152.994705, 45.0], [157.011902, 35.0], [161.367493, 11.0], [175.023804, 257.0], [187.061096, 27.0], [188.070908, 236.0], [189.071396, 14.0], [203.094299, 80.0], [216.102097, 150.0], [221.001694, 11.0], [232.133698, 762.0], [232.158005, 23.0], [232.202896, 12.0], [233.135101, 40.0], [244.059494, 16.0], [304.980713, 18.0], [407.190399, 39.0], [407.255493, 11.0], [408.161896, 603.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Scutellarioside II (delta mass: 440.2335 Da; putative annotation: N/A; putative formula: C24H41OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8466:scan:274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329988", "EXTRACTSCAN": "8449", "SCANS": "8449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-0900020000-52d44ca155be64a74600"}, "peaks": [[75.679497, 27.0], [84.022903, 18.0], [96.994003, 24.0], [97.027397, 30.0], [113.025299, 20.0], [117.035698, 55.0], [118.044998, 25.0], [119.0504, 202.0], [119.180496, 12.0], [121.025902, 19.0], [125.056297, 14.0], [137.025803, 15.0], [145.028793, 846.0], [146.033096, 66.0], [147.050201, 18.0], [149.022598, 18.0], [151.052307, 25.0], [153.055298, 34.0], [163.040405, 999.0], [164.040298, 59.0], [165.013596, 10.0], [171.041702, 14.0], [181.051895, 54.0], [239.065002, 13.0], [241.051498, 11.0], [243.0681, 15.0], [245.861404, 10.0], [248.635498, 11.0], [281.048798, 13.0], [345.099396, 10.0], [369.1297, 16.0], [438.157715, 12.0], [439.220703, 11.0], [507.152405, 630.0], [508.147888, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stachybotramide (delta mass: 429.2527 Da; putative annotation: N/A; putative formula: C26H31N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.497000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_RA6_01_8256:scan:511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329989", "EXTRACTSCAN": "8450", "SCANS": "8450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000900000-8fe68baf3de5f08911ad"}, "peaks": [[176.036896, 32.0], [220.063202, 17.0], [221.069, 66.0], [253.057297, 28.0], [428.244293, 999.0], [429.247314, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2,3',4,5',6-pentol (delta mass: 730.4046 Da; putative annotation: N/A; putative formula: C32H58N8O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "963.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8498:scan:321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329990", "EXTRACTSCAN": "8451", "SCANS": "8451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290000000-d7e22407a07079d70dca"}, "peaks": [[123.045097, 21.0], [133.064499, 11.0], [137.059601, 17.0], [149.023102, 11.0], [161.061401, 37.0], [163.041595, 35.0], [165.055405, 77.0], [187.037201, 16.0], [189.055496, 50.0], [190.028107, 17.0], [191.037201, 24.0], [205.048798, 58.0], [215.031693, 34.0], [233.046097, 999.0], [234.048294, 37.0], [251.055496, 53.0], [265.072205, 201.0], [805.984924, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 342.1677 Da; putative annotation: N/A; putative formula: C17H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:10635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329991", "EXTRACTSCAN": "8452", "SCANS": "8452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-6901000000-eb6e55efb74aa3ee957f"}, "peaks": [[50.062401, 124.0], [50.429298, 137.0], [59.013199, 547.0], [63.174702, 121.0], [65.067497, 116.0], [65.469803, 112.0], [67.415901, 115.0], [71.013298, 415.0], [73.028999, 160.0], [84.667603, 130.0], [85.029198, 237.0], [85.459602, 137.0], [89.024101, 999.0], [89.593201, 120.0], [101.0243, 626.0], [101.682198, 127.0], [103.972099, 130.0], [113.024597, 355.0], [117.367996, 129.0], [120.4291, 126.0], [120.653603, 120.0], [125.024498, 133.0], [127.445602, 131.0], [131.035004, 811.0], [142.973801, 166.0], [146.751694, 135.0], [149.045502, 357.0], [161.024399, 194.0], [169.014099, 431.0], [178.998795, 302.0], [188.547195, 135.0], [189.092499, 238.0], [191.056, 349.0], [195.539001, 115.0], [211.028198, 133.0], [217.668793, 137.0], [301.035187, 721.0], [313.166595, 180.0], [315.180298, 159.0], [467.517914, 167.0], [468.556702, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 242.0902 Da; putative annotation: N/A; putative formula: C10H14N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:1544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329992", "EXTRACTSCAN": "8453", "SCANS": "8453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3970000000-1e77323c6840d9f89c18"}, "peaks": [[41.9972, 134.0], [59.008801, 186.0], [61.9874, 134.0], [89.018501, 54.0], [97.063499, 54.0], [113.0187, 54.0], [116.043297, 80.0], [119.031097, 54.0], [149.059998, 54.0], [151.048401, 54.0], [171.103195, 54.0], [174.978104, 27.0], [187.139801, 54.0], [188.065704, 999.0], [190.015396, 54.0], [193.110107, 54.0], [197.093094, 27.0], [206.053604, 27.0], [207.059494, 27.0], [210.061295, 27.0], [221.045807, 27.0], [236.1064, 27.0], [240.044403, 27.0], [240.351501, 27.0], [241.075394, 458.0], [242.0802, 27.0], [250.047302, 27.0], [251.052795, 27.0], [251.155197, 27.0], [252.093796, 27.0], [253.103394, 27.0], [255.115204, 107.0], [262.075897, 27.0], [268.052307, 27.0], [275.097595, 27.0], [279.119202, 27.0], [280.13681, 27.0], [280.970093, 27.0], [282.09021, 27.0], [282.220001, 27.0], [283.269287, 54.0], [285.100708, 27.0], [292.122406, 54.0], [296.055695, 27.0], [300.0737, 27.0], [371.242004, 27.0], [384.160797, 27.0], [386.0914, 27.0], [412.231812, 27.0], [430.1539, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Met (delta mass: 97.9776 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:42:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329993", "EXTRACTSCAN": "8454", "SCANS": "8454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0590000000-7e4db74b46364c780c12"}, "peaks": [[70.083603, 19.0], [74.494003, 29.0], [78.811699, 23.0], [89.461403, 18.0], [95.727097, 23.0], [96.961403, 26.0], [106.896698, 21.0], [110.0261, 86.0], [113.037102, 42.0], [115.532402, 23.0], [116.018402, 34.0], [120.507599, 24.0], [148.043701, 269.0], [159.058594, 258.0], [165.118896, 23.0], [183.057999, 40.0], [201.069, 49.0], [228.032898, 235.0], [245.060394, 999.0], [263.071411, 138.0], [309.332611, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose-1-phosphate CollisionEnergy:102040 (delta mass: 516.493 Da; putative annotation: N/A; putative formula: C34H65N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.515000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090013:080_MSmeg_WT1:scan:3467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329994", "EXTRACTSCAN": "8455", "SCANS": "8455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054o-5190000000-349bf9698d95bd03f7da"}, "peaks": [[78.959297, 833.0], [92.928902, 124.0], [94.924004, 54.0], [96.9702, 326.0], [138.980103, 195.0], [140.978104, 65.0], [195.975494, 77.0], [241.011307, 999.0], [259.023407, 858.0], [268.804199, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 219.1027 Da; putative annotation: N/A; putative formula: C9H18NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G1_4-:scan:2907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329995", "EXTRACTSCAN": "8456", "SCANS": "8456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0509000000-58cdf235b3e0aa5c6f8d"}, "peaks": [[77.027802, 21.0], [119.050598, 22.0], [183.011505, 523.0], [184.020798, 44.0], [197.028305, 26.0], [311.165802, 51.0], [325.182892, 999.0], [326.192902, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 348.0765 Da; putative annotation: N/A; putative formula: C17H17O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:10636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329996", "EXTRACTSCAN": "8457", "SCANS": "8457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-3229000000-4e80174968b99dfc11ee"}, "peaks": [[54.0061, 44.0], [54.745499, 65.0], [55.626099, 46.0], [65.789597, 45.0], [69.011902, 46.0], [70.717697, 52.0], [77.697403, 45.0], [81.571999, 56.0], [82.953796, 185.0], [83.050003, 174.0], [87.008301, 46.0], [87.602402, 51.0], [94.782898, 52.0], [99.395599, 52.0], [107.510498, 59.0], [111.321899, 47.0], [112.986, 46.0], [115.0765, 79.0], [121.029701, 161.0], [147.045303, 64.0], [153.031998, 52.0], [166.635696, 53.0], [167.7854, 51.0], [169.014206, 74.0], [177.307297, 58.0], [184.6008, 56.0], [203.071899, 59.0], [205.087006, 289.0], [206.089401, 56.0], [243.043304, 105.0], [279.743988, 64.0], [280.632111, 63.0], [327.123596, 589.0], [328.128204, 80.0], [365.069885, 999.0], [366.073792, 268.0], [383.082092, 84.0], [397.060791, 645.0], [398.063385, 79.0], [411.077087, 161.0], [471.342194, 64.0], [503.603485, 68.0], [612.861511, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 147.606 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.631000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:5803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329997", "EXTRACTSCAN": "8458", "SCANS": "8458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-0c9298f22acbbc5b89e3"}, "peaks": [[57.033298, 28.0], [59.012299, 174.0], [71.012299, 71.0], [72.991501, 19.0], [75.007202, 103.0], [83.012299, 11.0], [85.027901, 375.0], [87.007301, 41.0], [89.022903, 24.0], [95.012398, 129.0], [99.007202, 145.0], [103.001999, 62.0], [110.939301, 430.0], [111.006897, 10.0], [113.022697, 999.0], [115.002197, 36.0], [117.017601, 60.0], [129.017593, 47.0], [157.012894, 26.0], [175.022995, 236.0], [286.971313, 212.0], [322.949005, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Glu (delta mass: 12.0003 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-53_NEG:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329998", "EXTRACTSCAN": "8459", "SCANS": "8459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-c87c62995debe3acd8f2"}, "peaks": [[89.0242, 27.0], [128.0354, 286.0], [141.067703, 19.0], [143.034897, 13.0], [153.066696, 28.0], [161.046402, 17.0], [171.076599, 40.0], [179.055496, 101.0], [185.057205, 999.0], [197.057602, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 46.3911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S049:scan:3189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017329999", "EXTRACTSCAN": "8460", "SCANS": "8460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0219000000-40e66b3d35428f5c0cc6"}, "peaks": [[113.022797, 46.0], [119.034897, 94.0], [124.015099, 113.0], [133.050995, 17.0], [137.036407, 85.0], [143.042297, 17.0], [150.033203, 53.0], [154.063202, 63.0], [161.0448, 37.0], [167.025696, 103.0], [171.039993, 76.0], [174.076202, 38.0], [175.019394, 77.0], [179.060699, 116.0], [203.108002, 21.0], [204.085693, 62.0], [221.058502, 86.0], [222.051102, 43.0], [227.098999, 32.0], [227.1082, 109.0], [253.031906, 69.0], [281.078491, 24.0], [341.111206, 999.0], [342.115601, 80.0], [381.117615, 56.0], [381.151215, 282.0], [382.022888, 57.0], [382.164612, 126.0], [384.146515, 113.0], [385.051086, 85.0], [385.076111, 254.0], [385.103912, 85.0], [386.16629, 86.0], [387.114594, 859.0], [387.142914, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330000", "EXTRACTSCAN": "8461", "SCANS": "8461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-6043cf08772bde1cba82"}, "peaks": [[52.4631, 46.0], [54.652599, 46.0], [59.012901, 112.0], [72.564903, 48.0], [73.379997, 53.0], [80.488403, 43.0], [92.2071, 46.0], [108.044601, 73.0], [118.0289, 213.0], [134.060394, 82.0], [151.050705, 139.0], [161.034897, 999.0], [175.050293, 93.0], [177.066895, 486.0], [203.046402, 189.0], [221.057693, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 310.2539 Da; putative annotation: N/A; putative formula: C18H35N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D3:scan:1316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330001", "EXTRACTSCAN": "8462", "SCANS": "8462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-4924000000-697d6efceb4724d08268"}, "peaks": [[50.160801, 15.0], [58.029598, 142.0], [58.207199, 15.0], [63.2272, 17.0], [70.586502, 39.0], [74.024696, 270.0], [78.959, 119.0], [79.957497, 26.0], [81.263298, 18.0], [82.0298, 21.0], [86.024696, 115.0], [86.991096, 19.0], [87.056297, 71.0], [96.959999, 72.0], [97.040398, 21.0], [99.056396, 222.0], [109.040604, 25.0], [111.056198, 22.0], [112.040398, 19.0], [113.402199, 17.0], [116.0168, 17.0], [125.035797, 26.0], [127.051102, 39.0], [128.0354, 586.0], [135.056396, 43.0], [141.066803, 20.0], [143.046204, 827.0], [145.061401, 20.0], [146.046204, 36.0], [152.995895, 86.0], [153.066605, 38.0], [160.007599, 228.0], [166.098907, 30.0], [167.046402, 26.0], [177.034103, 92.0], [179.046005, 128.0], [210.088501, 105.0], [254.078201, 162.0], [272.089294, 263.0], [288.06369, 124.0], [306.076599, 999.0], [320.335114, 21.0], [395.699188, 18.0], [452.268311, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E40_NEG:scan:51", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330002", "EXTRACTSCAN": "8463", "SCANS": "8463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400000000-e0e1760d04f2fc234bd1"}, "peaks": [[55.0177, 18.0], [56.209801, 14.0], [57.033199, 40.0], [59.0126, 283.0], [69.033302, 17.0], [70.829803, 37.0], [71.012604, 206.0], [72.991798, 999.0], [72.995903, 39.0], [73.028198, 133.0], [75.007401, 147.0], [78.957703, 120.0], [80.964203, 20.0], [83.012398, 37.0], [85.028198, 210.0], [86.223, 14.0], [87.0075, 44.0], [89.023102, 47.0], [95.012398, 17.0], [96.779099, 20.0], [96.9683, 55.0], [99.007401, 31.0], [101.023102, 171.0], [103.002296, 101.0], [113.023003, 378.0], [115.002701, 26.0], [119.033401, 22.0], [129.017899, 46.0], [131.033493, 181.0], [157.013, 21.0], [168.898102, 21.0], [170.760406, 17.0], [175.023804, 268.0], [179.056107, 19.0], [193.034393, 53.0], [193.462204, 16.0], [195.050293, 73.0], [201.610504, 17.0], [221.0672, 32.0], [235.046799, 21.0], [265.055511, 50.0], [278.182404, 17.0], [295.065796, 26.0], [354.941498, 32.0], [355.088104, 206.0], [355.126801, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Phe (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:5095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330003", "EXTRACTSCAN": "8464", "SCANS": "8464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0690000000-ecbe35e0865dd264fd23"}, "peaks": [[91.056503, 21.0], [103.055702, 54.0], [107.023697, 12.0], [109.039902, 48.0], [118.066002, 16.0], [127.0522, 104.0], [127.0933, 13.0], [129.1026, 390.0], [130.090103, 10.0], [139.087906, 10.0], [147.044205, 144.0], [164.069595, 139.0], [233.165802, 117.0], [275.087097, 15.0], [275.102814, 192.0], [277.156097, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 631.6312 Da; putative annotation: N/A; putative formula: C42H81NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.687000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_2_NEG_C18:scan:13396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330004", "EXTRACTSCAN": "8465", "SCANS": "8465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9411000000-c0dcd48ca27226391dbe"}, "peaks": [[50.380199, 65.0], [52.6539, 56.0], [53.142502, 51.0], [59.0135, 999.0], [64.226997, 65.0], [65.293999, 54.0], [71.013496, 421.0], [78.617699, 62.0], [78.958702, 220.0], [81.127899, 65.0], [85.029404, 84.0], [89.024101, 699.0], [101.0242, 380.0], [112.319199, 78.0], [113.0243, 217.0], [119.034698, 329.0], [119.648201, 63.0], [149.218399, 76.0], [168.043503, 113.0], [178.283493, 101.0], [237.221893, 94.0], [255.2332, 144.0], [256.236908, 73.0], [283.263489, 67.0], [349.347992, 96.0], [392.391907, 392.0], [466.53009, 74.0], [474.446014, 68.0], [648.63562, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoisobutyl phthalate (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089766:B8AB:scan:2042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330005", "EXTRACTSCAN": "8466", "SCANS": "8466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-2920000000-8402480f7401f25a3b1c"}, "peaks": [[54.108398, 27.0], [56.141998, 24.0], [59.0126, 38.0], [62.195202, 32.0], [68.928596, 30.0], [69.086403, 31.0], [71.049103, 671.0], [82.6455, 30.0], [84.9897, 135.0], [107.049698, 94.0], [121.028999, 465.0], [130.983307, 323.0], [131.985397, 50.0], [134.036804, 999.0], [135.043106, 43.0], [141.052902, 128.0], [146.9608, 480.0], [147.008301, 128.0], [147.022095, 38.0], [149.096695, 214.0], [158.978104, 180.0], [159.981094, 45.0], [174.955307, 495.0], [175.289703, 33.0], [177.091797, 242.0], [193.085999, 46.0], [215.128998, 40.0], [221.0811, 703.0], [222.085693, 77.0], [226.958801, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 466.1976 Da; putative annotation: N/A; putative formula: C21H39O5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330006", "EXTRACTSCAN": "8467", "SCANS": "8467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9c-9601000000-78c49ed1a25b5887c8ea"}, "peaks": [[56.3979, 66.0], [57.034302, 135.0], [57.778198, 75.0], [59.0135, 442.0], [59.7085, 69.0], [59.9599, 59.0], [69.7351, 78.0], [70.027199, 64.0], [71.014, 604.0], [72.993103, 558.0], [73.657402, 68.0], [85.0298, 999.0], [87.009201, 115.0], [87.792503, 86.0], [89.0252, 85.0], [91.996201, 99.0], [95.014297, 140.0], [99.0093, 137.0], [110.0252, 116.0], [113.025597, 733.0], [124.991997, 132.0], [125.556801, 83.0], [146.776398, 83.0], [153.031799, 718.0], [175.025696, 403.0], [179.830704, 73.0], [183.041107, 115.0], [193.036301, 496.0], [215.996201, 73.0], [225.595901, 76.0], [243.0634, 168.0], [248.551895, 72.0], [397.151215, 547.0], [398.153595, 109.0], [493.468292, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 636.2219 Da; putative annotation: N/A; putative formula: C45H33O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330007", "EXTRACTSCAN": "8468", "SCANS": "8468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-4900200000-f40f638bba20ac4396a1"}, "peaks": [[57.033699, 29.0], [59.013, 154.0], [71.0131, 185.0], [72.992401, 193.0], [73.028801, 38.0], [75.008003, 42.0], [83.013298, 16.0], [85.028999, 463.0], [87.008202, 47.0], [89.023903, 89.0], [92.085899, 15.0], [95.013397, 147.0], [99.008499, 72.0], [101.0242, 50.0], [103.003403, 88.0], [113.024399, 999.0], [114.027603, 47.0], [115.0037, 75.0], [117.0196, 25.0], [129.019501, 29.0], [131.034607, 54.0], [133.014099, 70.0], [157.014297, 25.0], [158.037292, 313.0], [159.040894, 23.0], [169.065903, 98.0], [170.073502, 203.0], [171.077499, 25.0], [173.060593, 35.0], [175.024597, 262.0], [175.075806, 37.0], [176.028305, 17.0], [185.096802, 66.0], [193.035202, 410.0], [194.038696, 23.0], [202.063004, 39.0], [229.0867, 56.0], [405.11911, 797.0], [406.122406, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 298.16 Da; putative annotation: N/A; putative formula: C18H23N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_2_NEG_C18:scan:10263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330008", "EXTRACTSCAN": "8469", "SCANS": "8469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mj-9730200000-7c46978dec5e5e47adc3"}, "peaks": [[53.891899, 35.0], [55.7318, 33.0], [57.0345, 68.0], [59.013599, 268.0], [61.9883, 45.0], [66.849701, 36.0], [71.013603, 130.0], [75.008598, 353.0], [79.957199, 104.0], [80.965302, 42.0], [85.029297, 495.0], [87.008904, 75.0], [87.576202, 45.0], [89.024399, 43.0], [95.013702, 153.0], [95.3498, 35.0], [96.959999, 102.0], [99.008797, 191.0], [101.023903, 35.0], [113.016502, 61.0], [113.0243, 999.0], [116.928902, 81.0], [117.0196, 99.0], [129.019104, 76.0], [147.081696, 46.0], [153.266998, 34.0], [157.014496, 41.0], [169.279602, 34.0], [175.025101, 225.0], [178.280701, 84.0], [178.296097, 42.0], [293.17981, 183.0], [297.150513, 724.0], [351.164703, 55.0], [388.189697, 42.0], [473.114288, 197.0], [473.183594, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 57.0452 Da; putative annotation: N/A; putative formula: H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:2502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330009", "EXTRACTSCAN": "8470", "SCANS": "8470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9700000000-29c2d521ce95afbcdd52"}, "peaks": [[31.987499, 39.0], [34.963699, 39.0], [41.994301, 39.0], [44.009701, 39.0], [54.995201, 39.0], [61.9883, 92.0], [63.999298, 39.0], [64.815903, 39.0], [65.010696, 46.0], [66.008301, 46.0], [77.035797, 46.0], [79.953102, 92.0], [91.051804, 999.0], [92.019897, 353.0], [92.246498, 39.0], [92.852203, 39.0], [93.229103, 39.0], [99.005798, 39.0], [103.056999, 138.0], [104.045197, 46.0], [106.968399, 39.0], [116.464203, 39.0], [118.013298, 46.0], [119.021599, 46.0], [120.014099, 46.0], [122.020897, 39.0], [124.034897, 39.0], [126.024399, 39.0], [127.020302, 92.0], [133.013306, 39.0], [134.622803, 39.0], [135.029099, 688.0], [146.022705, 92.0], [147.036606, 46.0], [148.006195, 46.0], [154.026505, 39.0], [164.062302, 39.0], [191.021698, 39.0], [192.046707, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 195.9364 Da; putative annotation: N/A; putative formula: CN4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_506:scan:6426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330010", "EXTRACTSCAN": "8471", "SCANS": "8471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0916000000-13ada80a98c3975a0d95"}, "peaks": [[54.1544, 14.0], [59.013302, 16.0], [65.099098, 14.0], [66.492104, 16.0], [71.013496, 60.0], [73.024902, 12.0], [73.029198, 48.0], [85.029198, 32.0], [89.0243, 16.0], [101.024399, 205.0], [111.879402, 13.0], [113.024399, 153.0], [120.901497, 94.0], [121.029701, 27.0], [143.034897, 64.0], [151.028, 44.0], [152.035507, 143.0], [159.0298, 76.0], [161.031799, 26.0], [161.0457, 999.0], [163.050705, 28.0], [176.035904, 50.0], [189.040695, 251.0], [191.046402, 18.0], [194.045593, 126.0], [229.829407, 14.0], [237.051193, 34.0], [249.051498, 31.0], [257.0336, 267.0], [268.848206, 16.0], [310.949188, 592.0], [321.005402, 628.0], [329.122009, 381.0], [357.118286, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Austdiol (delta mass: 79.9575 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330011", "EXTRACTSCAN": "8472", "SCANS": "8472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-2195000000-2640cffbec7754b88fb0"}, "peaks": [[59.012501, 11.0], [79.956398, 64.0], [80.964302, 49.0], [96.959198, 112.0], [125.023499, 15.0], [151.003006, 25.0], [169.013702, 34.0], [173.060303, 47.0], [175.039703, 26.0], [176.047302, 20.0], [183.0121, 12.0], [191.070908, 55.0], [217.050705, 41.0], [235.061295, 999.0], [271.101013, 21.0], [315.019104, 303.0], [315.090515, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 278.1634 Da; putative annotation: N/A; putative formula: C15H22N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:56:scan:2377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330012", "EXTRACTSCAN": "8473", "SCANS": "8473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1940000000-e4d28830539b322c1b09"}, "peaks": [[81.035103, 16.0], [82.030403, 180.0], [84.045898, 26.0], [92.051399, 33.0], [94.030602, 45.0], [107.038902, 28.0], [108.046799, 513.0], [110.062698, 30.0], [112.041702, 161.0], [112.078102, 10.0], [124.041199, 41.0], [126.056602, 37.0], [129.104095, 393.0], [136.040497, 559.0], [147.044907, 104.0], [164.070999, 101.0], [198.039307, 94.0], [233.165802, 41.0], [277.156097, 999.0], [344.1828, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 328.1678 Da; putative annotation: N/A; putative formula: C15H21N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:4161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330013", "EXTRACTSCAN": "8474", "SCANS": "8474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9111600000-28c7adbeaa204d4a12d4"}, "peaks": [[59.0103, 62.0], [59.0126, 757.0], [69.896698, 134.0], [69.900597, 140.0], [71.012604, 469.0], [72.991798, 215.0], [75.007401, 214.0], [78.957703, 85.0], [87.0075, 141.0], [89.023201, 347.0], [93.680603, 69.0], [96.778702, 117.0], [97.028297, 63.0], [113.023201, 106.0], [149.044205, 97.0], [154.310196, 58.0], [185.821793, 69.0], [268.14621, 154.0], [283.17099, 282.0], [301.180786, 181.0], [313.183411, 67.0], [325.178802, 135.0], [327.159607, 210.0], [405.192413, 96.0], [415.213287, 160.0], [459.202911, 691.0], [477.215302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 472.3556 Da; putative annotation: N/A; putative formula: C30H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096833_n:scan:1832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330014", "EXTRACTSCAN": "8475", "SCANS": "8475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vr-9740000000-112960bacba2a99982d5"}, "peaks": [[59.012501, 726.0], [68.6912, 102.0], [70.028, 108.0], [71.012299, 514.0], [73.933197, 116.0], [83.329102, 110.0], [85.027802, 146.0], [89.023102, 999.0], [101.023102, 155.0], [112.9842, 448.0], [113.022903, 344.0], [117.848, 124.0], [119.033897, 458.0], [143.033798, 168.0], [173.849197, 127.0], [179.056, 387.0], [195.667206, 139.0], [227.479507, 120.0], [260.520203, 133.0], [265.148102, 962.0], [295.440887, 130.0], [311.223602, 118.0], [351.079895, 126.0], [422.94339, 143.0], [635.43988, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 102.0685 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A6_Peach_Peach1:scan:736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330015", "EXTRACTSCAN": "8476", "SCANS": "8476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-2706e4058e9d165889bd"}, "peaks": [[59.013199, 28.0], [67.018501, 25.0], [71.0131, 30.0], [85.0289, 20.0], [93.034302, 184.0], [101.061203, 331.0], [109.029602, 21.0], [111.045403, 64.0], [125.024498, 39.0], [137.025208, 61.0], [155.034195, 54.0], [166.026794, 19.0], [173.045502, 999.0], [275.059204, 37.0], [275.11499, 97.0], [275.149689, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 162.05 Da; putative annotation: N/A; putative formula: C2H6N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "598.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330016", "EXTRACTSCAN": "8477", "SCANS": "8477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0117900000-e78890b5d055acf7a537"}, "peaks": [[119.050201, 129.0], [145.029099, 84.0], [273.161011, 24.0], [290.187103, 183.0], [291.191711, 11.0], [316.167999, 834.0], [317.173187, 44.0], [436.226898, 999.0], [437.228485, 103.0], [450.242798, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 46.0089 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.40.LWS2_neg:scan:1039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330017", "EXTRACTSCAN": "8478", "SCANS": "8478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1869000000-1c27831e6472fe1aebf3"}, "peaks": [[85.0299, 46.0], [89.024696, 125.0], [93.034401, 39.0], [100.046097, 35.0], [101.024597, 82.0], [113.025101, 93.0], [115.039803, 47.0], [119.034698, 112.0], [137.024399, 40.0], [159.033295, 39.0], [161.046402, 328.0], [179.056107, 167.0], [191.055801, 88.0], [249.098007, 404.0], [250.105499, 37.0], [261.097809, 322.0], [292.073914, 42.0], [307.103912, 999.0], [308.109802, 58.0], [309.106506, 40.0], [353.114685, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl trans-caffeate (delta mass: 208.0729 Da; putative annotation: N/A; putative formula: C5H13N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330018", "EXTRACTSCAN": "8479", "SCANS": "8479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2890000000-9a220b46c73146ceb2af"}, "peaks": [[53.9207, 20.0], [57.485401, 24.0], [59.012501, 49.0], [60.809101, 24.0], [71.012199, 31.0], [72.991501, 76.0], [74.538696, 23.0], [75.1269, 27.0], [78.285301, 27.0], [91.798302, 54.0], [105.017899, 33.0], [133.028793, 53.0], [134.035904, 31.0], [135.044006, 327.0], [137.022797, 53.0], [142.379593, 26.0], [143.014999, 24.0], [151.181793, 25.0], [161.023407, 243.0], [178.025696, 64.0], [179.034103, 221.0], [200.385605, 25.0], [207.065308, 999.0], [208.069595, 27.0], [299.438599, 33.0], [299.673187, 29.0], [300.471802, 30.0], [300.591705, 34.0], [349.405212, 27.0], [415.059814, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 453.8708 Da; putative annotation: N/A; putative formula: C4H12O13P6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "614.916000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201904_SW_2041_neg:scan:5116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330019", "EXTRACTSCAN": "8480", "SCANS": "8480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4901000000-9da13d70a55fc704410d"}, "peaks": [[57.034, 12.0], [59.013302, 191.0], [71.013496, 602.0], [73.029198, 232.0], [83.013603, 53.0], [85.029297, 176.0], [87.008499, 34.0], [89.0242, 58.0], [95.013702, 26.0], [97.029297, 31.0], [99.008698, 101.0], [101.0243, 629.0], [113.0243, 445.0], [116.906998, 323.0], [125.0242, 36.0], [129.019196, 15.0], [143.034897, 76.0], [159.029694, 154.0], [161.045395, 999.0], [168.067001, 12.0], [189.040298, 198.0], [219.139099, 17.0], [225.016907, 25.0], [245.117599, 16.0], [261.113098, 19.0], [261.149994, 12.0], [263.128387, 33.0], [305.1026, 16.0], [305.139587, 45.0], [306.954712, 171.0], [307.118805, 66.0], [307.155701, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 219.0446 Da; putative annotation: N/A; putative formula: C11H10NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF78_NEG:scan:3945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330020", "EXTRACTSCAN": "8481", "SCANS": "8481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900100000-560d0b446b5029a7c1e3"}, "peaks": [[56.8736, 12.0], [59.416698, 11.0], [67.8825, 10.0], [75.008301, 148.0], [76.011597, 28.0], [78.891899, 10.0], [80.300102, 10.0], [82.248497, 10.0], [85.028702, 16.0], [87.008102, 48.0], [88.011597, 18.0], [94.993103, 10.0], [96.493202, 10.0], [99.008202, 93.0], [100.011497, 30.0], [128.564301, 10.0], [129.018707, 302.0], [130.022095, 175.0], [159.029404, 24.0], [170.810303, 11.0], [177.039398, 24.0], [178.043304, 31.0], [195.050095, 985.0], [196.053497, 999.0], [213.633408, 12.0], [217.032104, 13.0], [223.700195, 12.0], [250.077103, 10.0], [362.114288, 11.0], [365.008606, 12.0], [378.072205, 48.0], [396.082611, 23.0], [411.828796, 13.0], [414.093109, 416.0], [414.125092, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 231.0569 Da; putative annotation: N/A; putative formula: C9H13NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:3004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330021", "EXTRACTSCAN": "8482", "SCANS": "8482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmr-3910000000-732b53c3988332ffb767"}, "peaks": [[54.0294, 19.0], [66.755699, 19.0], [67.0466, 16.0], [71.014099, 87.0], [75.008904, 44.0], [85.0299, 400.0], [87.009102, 136.0], [89.024803, 23.0], [92.028801, 17.0], [95.014297, 177.0], [99.009201, 114.0], [101.469002, 20.0], [103.004204, 48.0], [113.025002, 770.0], [115.004204, 27.0], [117.019997, 42.0], [137.012604, 87.0], [152.036194, 999.0], [159.030807, 22.0], [162.143005, 17.0], [166.100098, 21.0], [167.059692, 556.0], [173.1138, 19.0], [173.475494, 70.0], [175.025894, 194.0], [203.371994, 19.0], [230.050797, 310.0], [282.123688, 29.0], [328.069489, 52.0], [343.092804, 196.0], [360.104187, 59.0], [406.085693, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Phenylethyl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F10:scan:617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330022", "EXTRACTSCAN": "8483", "SCANS": "8483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9500000000-6ef85fd59dab767f0e2f"}, "peaks": [[57.319599, 33.0], [59.013199, 351.0], [63.5103, 38.0], [71.013397, 339.0], [73.029099, 103.0], [85.029297, 62.0], [89.0242, 999.0], [91.151802, 37.0], [98.060898, 38.0], [99.008598, 228.0], [101.0243, 352.0], [108.022102, 60.0], [113.0242, 75.0], [119.035004, 56.0], [131.035706, 202.0], [149.045898, 446.0], [191.057297, 64.0], [230.858505, 42.0], [314.246613, 44.0], [374.259705, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 180.0415 Da; putative annotation: N/A; putative formula: C3H9N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_F1-F12_NEG:scan:3922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330023", "EXTRACTSCAN": "8484", "SCANS": "8484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-330df88f39e412a17c26"}, "peaks": [[57.4207, 20.0], [60.6623, 20.0], [60.700401, 15.0], [73.443199, 18.0], [73.856598, 20.0], [79.995796, 18.0], [123.044502, 315.0], [139.754898, 23.0], [149.024506, 40.0], [150.032394, 84.0], [151.039398, 999.0], [152.043304, 55.0], [170.294495, 18.0], [173.522995, 150.0], [189.533295, 20.0], [191.1194, 19.0], [238.403107, 20.0], [303.088409, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylpiperidine-2,6-dione (delta mass: 46.0046 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "172.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN02_NEGATIVE:scan:2309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330024", "EXTRACTSCAN": "8485", "SCANS": "8485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fh9-4900000000-05b366c3ca71ac4e6494"}, "peaks": [[50.467098, 29.0], [54.3447, 24.0], [57.083401, 30.0], [58.0284, 127.0], [59.031601, 39.0], [66.277496, 29.0], [67.858498, 28.0], [83.895699, 34.0], [84.043999, 999.0], [95.347298, 33.0], [98.059502, 68.0], [100.039001, 247.0], [100.075401, 77.0], [101.042198, 446.0], [110.0597, 161.0], [112.718803, 36.0], [126.054901, 263.0], [128.070404, 307.0], [129.037506, 46.0], [140.512802, 34.0], [147.899094, 34.0], [148.133499, 37.0], [154.946198, 107.0], [172.022705, 60.0], [172.060394, 876.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid ethyl ester (delta mass: 30.0096 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:2629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330025", "EXTRACTSCAN": "8486", "SCANS": "8486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-2900000000-1379167fee96b2002a15"}, "peaks": [[55.623299, 97.0], [69.444099, 607.0], [79.017097, 83.0], [81.0336, 103.0], [87.903603, 95.0], [93.033096, 109.0], [96.776299, 138.0], [96.781799, 136.0], [108.020203, 224.0], [121.319397, 84.0], [122.035599, 271.0], [136.015305, 275.0], [136.856506, 90.0], [137.022903, 223.0], [149.022995, 245.0], [150.030701, 999.0], [151.038605, 248.0], [160.840698, 375.0], [160.858902, 88.0], [165.017899, 513.0], [165.054199, 790.0], [176.0392, 110.0], [180.041, 434.0], [194.9048, 131.0], [195.029297, 186.0], [195.065094, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 90.0307 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330026", "EXTRACTSCAN": "8487", "SCANS": "8487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-8900000000-3b7b719b4a11aceadcc4"}, "peaks": [[56.520599, 28.0], [59.012299, 32.0], [66.033501, 259.0], [68.012802, 129.0], [70.868301, 83.0], [70.918297, 29.0], [71.012398, 64.0], [81.020699, 33.0], [82.028503, 790.0], [84.044197, 101.0], [94.028503, 76.0], [96.044197, 57.0], [96.781197, 30.0], [99.9245, 105.0], [110.0233, 999.0], [117.683502, 35.0], [122.023102, 171.0], [128.033997, 292.0], [134.6064, 37.0], [139.039307, 36.0], [140.033798, 63.0], [156.065308, 108.0], [158.901306, 29.0], [188.798798, 40.0], [199.939697, 37.0], [200.055496, 120.0], [200.092499, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 410.3547 Da; putative annotation: N/A; putative formula: C29H46O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097156_n:scan:2487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330027", "EXTRACTSCAN": "8488", "SCANS": "8488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06yx-8910000000-a35be74ef039b744619d"}, "peaks": [[58.202999, 157.0], [59.012402, 659.0], [61.726101, 199.0], [71.012398, 200.0], [72.991501, 882.0], [85.028, 306.0], [89.022903, 403.0], [95.557701, 201.0], [101.022903, 341.0], [103.002403, 225.0], [113.023102, 937.0], [117.806702, 198.0], [131.033798, 381.0], [193.034897, 999.0], [198.973907, 205.0], [252.286407, 225.0], [280.106598, 210.0], [382.303802, 236.0], [578.682129, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 194.08 Da; putative annotation: Perseitol; putative formula: C7H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A5M_Neg_MS2_rep2:scan:354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330028", "EXTRACTSCAN": "8489", "SCANS": "8489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bl-4902000000-4506bfab335dafcf5ef7"}, "peaks": [[71.013397, 537.0], [72.992599, 12.0], [73.028999, 246.0], [75.008301, 16.0], [78.958603, 12.0], [83.013298, 123.0], [85.0289, 262.0], [87.008102, 39.0], [89.023804, 284.0], [95.0131, 43.0], [96.959396, 14.0], [97.028801, 35.0], [99.008003, 52.0], [99.044403, 11.0], [101.023697, 999.0], [101.027298, 12.0], [113.023804, 385.0], [115.039497, 12.0], [119.034302, 116.0], [125.023804, 26.0], [127.039497, 33.0], [129.018799, 19.0], [131.0345, 32.0], [143.034393, 63.0], [145.050003, 19.0], [149.044998, 10.0], [159.029495, 35.0], [161.045105, 227.0], [178.273102, 14.0], [179.055496, 42.0], [193.070999, 980.0], [194.074493, 18.0], [309.117798, 13.0], [317.134796, 16.0], [355.069885, 17.0], [355.082214, 14.0], [355.123993, 928.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 244.0701 Da; putative annotation: N/A; putative formula: C10H16N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_64_Top10_NEG:scan:3690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330029", "EXTRACTSCAN": "8490", "SCANS": "8490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-e9963593ff5110aa37f6"}, "peaks": [[71.012901, 28.0], [71.013496, 38.0], [71.014, 35.0], [71.014603, 22.0], [72.991997, 26.0], [72.992599, 39.0], [72.993202, 39.0], [72.993797, 27.0], [75.0065, 42.0], [75.007103, 136.0], [75.007698, 277.0], [75.008301, 427.0], [75.009003, 422.0], [75.009598, 268.0], [75.010201, 122.0], [75.010803, 26.0], [118.197998, 28.0], [118.199203, 28.0], [125.727501, 24.0], [129.016907, 23.0], [129.018295, 35.0], [129.019699, 38.0], [129.021103, 30.0], [133.291, 26.0], [133.292496, 23.0], [147.029205, 30.0], [147.030899, 36.0], [147.032593, 29.0], [157.763596, 22.0], [157.765503, 27.0], [157.767303, 23.0], [165.030197, 24.0], [165.032196, 34.0], [165.034302, 112.0], [165.036301, 373.0], [165.0383, 698.0], [165.040298, 999.0], [165.042297, 876.0], [165.044296, 533.0], [165.046295, 216.0], [165.048294, 54.0], [172.707306, 27.0], [172.709503, 24.0], [223.624802, 27.0], [223.628006, 26.0], [388.212189, 23.0], [388.219513, 27.0], [407.822388, 22.0], [407.830292, 25.0], [407.838104, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 111.032 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:1670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330030", "EXTRACTSCAN": "8491", "SCANS": "8491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-37b54bf540258c4e0855"}, "peaks": [[53.2276, 15.0], [57.034199, 26.0], [59.013599, 199.0], [71.013802, 74.0], [72.992897, 20.0], [73.029099, 23.0], [75.008499, 103.0], [85.029404, 438.0], [87.008499, 81.0], [89.0243, 43.0], [95.013802, 146.0], [97.029198, 20.0], [99.008698, 177.0], [103.003502, 92.0], [110.024696, 785.0], [113.024399, 999.0], [115.003601, 57.0], [117.019302, 110.0], [126.158302, 18.0], [129.019104, 51.0], [135.795502, 16.0], [139.601105, 17.0], [149.647903, 14.0], [151.673599, 17.0], [175.024902, 154.0], [220.006104, 15.0], [286.057404, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 206.0584 Da; putative annotation: N/A; putative formula: C4H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_21RF17250_NEG:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330031", "EXTRACTSCAN": "8492", "SCANS": "8492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0713090000-e105e3b7f3cd3cbd5698"}, "peaks": [[69.281601, 18.0], [71.012199, 11.0], [108.0205, 25.0], [109.028, 19.0], [152.010498, 398.0], [153.018204, 172.0], [165.017807, 10.0], [191.018005, 16.0], [191.034393, 213.0], [205.050201, 142.0], [209.0448, 39.0], [223.060806, 36.0], [315.072693, 243.0], [353.087799, 78.0], [367.102509, 19.0], [457.985413, 10.0], [477.140686, 20.0], [489.107605, 14.0], [521.130371, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179992-02!3-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 789.2104 Da; putative annotation: N/A; putative formula: C41H43NO9S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1576.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_BA4_01_3320:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330032", "EXTRACTSCAN": "8493", "SCANS": "8493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0009000500-b95d9d826a186bdbb4e7"}, "peaks": [[71.014702, 14.0], [143.037994, 11.0], [150.998795, 11.0], [179.000793, 20.0], [203.033401, 10.0], [271.020691, 39.0], [272.034485, 21.0], [284.037903, 16.0], [285.040192, 21.0], [299.021301, 17.0], [300.030212, 999.0], [301.033905, 176.0], [302.04129, 34.0], [343.038605, 11.0], [445.086914, 23.0], [787.200317, 508.0], [788.202393, 210.0], [789.194519, 54.0], [790.22052, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acteoside (delta mass: 832.9506 Da; putative annotation: N/A; putative formula: C14H35NO23P8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1456.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_GC11_01_3314:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330033", "EXTRACTSCAN": "8494", "SCANS": "8494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0800009000-75110b7fe2f4ee0a5359"}, "peaks": [[83.301598, 10.0], [88.990196, 14.0], [89.014297, 57.0], [92.881599, 16.0], [101.0252, 21.0], [135.046295, 76.0], [153.052399, 14.0], [154.432404, 10.0], [160.860001, 14.0], [161.026398, 832.0], [162.026398, 83.0], [163.030701, 11.0], [164.062805, 10.0], [177.068207, 22.0], [178.020096, 14.0], [179.035995, 112.0], [180.036606, 15.0], [205.074905, 14.0], [397.1091, 17.0], [407.129608, 10.0], [443.165497, 46.0], [459.159698, 14.0], [461.161285, 42.0], [462.212891, 23.0], [487.143707, 13.0], [621.172913, 10.0], [623.201782, 999.0], [624.203918, 272.0], [625.202576, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one (delta mass: 1129.2967 Da; putative annotation: N/A; putative formula: C63H51N7O8S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1692.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E5_RE5_01_2994:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330034", "EXTRACTSCAN": "8495", "SCANS": "8495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0050590000-d7a410e818f0dde9cccd"}, "peaks": [[283.026215, 403.0], [284.030212, 87.0], [285.041687, 189.0], [286.046997, 28.0], [417.077911, 24.0], [418.084808, 12.0], [430.091888, 415.0], [431.1008, 231.0], [432.102814, 46.0], [563.142822, 999.0], [564.147888, 214.0], [565.147278, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 509.1536 Da; putative annotation: N/A; putative formula: C26H28N3O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51RM_BESC-470-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run917:scan:2409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330035", "EXTRACTSCAN": "8496", "SCANS": "8496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900710000-6f4c32c9037a85582bcb"}, "peaks": [[71.013397, 40.0], [81.034203, 13.0], [82.953796, 17.0], [83.050003, 158.0], [84.008797, 215.0], [85.029198, 18.0], [93.034599, 24.0], [101.0243, 25.0], [109.029404, 92.0], [111.045197, 113.0], [113.024696, 36.0], [121.029701, 25.0], [123.045303, 379.0], [137.024597, 108.0], [155.035095, 258.0], [161.0457, 130.0], [273.098999, 29.0], [285.098511, 82.0], [317.088013, 71.0], [405.120697, 10.0], [423.130005, 999.0], [449.109985, 10.0], [508.144989, 19.0], [517.17157, 30.0], [561.161011, 148.0], [847.268799, 102.0], [932.283875, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 162.0519 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_07:scan:4350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330036", "EXTRACTSCAN": "8497", "SCANS": "8497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9612000000-c52bc6b92ba57711519f"}, "peaks": [[52.3993, 103.0], [56.3657, 122.0], [59.012402, 999.0], [71.012398, 792.0], [73.028099, 197.0], [85.027901, 192.0], [87.007202, 526.0], [89.022903, 901.0], [101.023003, 592.0], [113.022797, 953.0], [114.2798, 125.0], [125.023003, 125.0], [131.0336, 205.0], [139.292999, 119.0], [143.033493, 151.0], [147.029694, 150.0], [149.043793, 161.0], [161.044693, 158.0], [203.894104, 177.0], [214.757202, 121.0], [287.980591, 132.0], [311.097412, 726.0], [311.167389, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 208.0635 Da; putative annotation: N/A; putative formula: C13H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC05:scan:1005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330037", "EXTRACTSCAN": "8498", "SCANS": "8498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0214159140-0b07be1e92b35d853657"}, "peaks": [[143.031006, 436.0], [161.040802, 892.0], [281.085602, 453.0], [281.088196, 372.0], [323.309601, 133.0], [341.087708, 372.0], [341.102386, 320.0], [341.108307, 391.0], [341.108307, 517.0], [341.111206, 446.0], [341.117096, 517.0], [443.139496, 427.0], [444.147003, 188.0], [503.083099, 259.0], [503.161499, 453.0], [503.1651, 310.0], [503.1651, 624.0], [504.156494, 394.0], [504.163605, 204.0], [504.167206, 462.0], [545.183289, 197.0], [587.179199, 171.0], [605.193115, 223.0], [665.204773, 265.0], [665.204773, 498.0], [665.213013, 304.0], [665.213013, 508.0], [665.213013, 553.0], [665.217102, 330.0], [665.217102, 339.0], [665.221191, 391.0], [665.221191, 999.0], [666.217407, 265.0], [666.225586, 294.0], [666.229675, 527.0], [708.222595, 275.0], [767.231506, 252.0], [767.235901, 314.0], [827.22522, 136.0], [827.229797, 233.0], [827.252625, 411.0], [827.26178, 233.0], [827.266418, 181.0], [827.266418, 411.0], [827.275513, 197.0], [827.275513, 304.0], [827.284607, 133.0], [828.263, 136.0], [828.276672, 265.0], [828.281311, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 692.2664 Da; putative annotation: N/A; putative formula: C31H44N6O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:6036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330038", "EXTRACTSCAN": "8499", "SCANS": "8499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ea-3930000000-120feb972959774c3682"}, "peaks": [[59.012901, 217.0], [71.013, 381.0], [85.028603, 175.0], [89.0233, 498.0], [101.023499, 362.0], [109.555199, 92.0], [113.023499, 721.0], [127.050499, 161.0], [128.0345, 475.0], [131.034103, 999.0], [149.044205, 515.0], [191.056, 184.0], [198.032394, 105.0], [200.110992, 88.0], [221.804504, 185.0], [224.104095, 197.0], [242.115204, 190.0], [245.067093, 129.0], [263.078094, 561.0], [395.119812, 397.0], [467.145905, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 468.1848 Da; putative annotation: N/A; putative formula: C22H33N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330039", "EXTRACTSCAN": "8500", "SCANS": "8500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-8986100000-3c359da9acaba55a6535"}, "peaks": [[59.012798, 259.0], [62.0672, 43.0], [71.012901, 350.0], [74.175598, 51.0], [75.758102, 44.0], [85.028297, 125.0], [85.255997, 49.0], [85.302902, 46.0], [87.007797, 46.0], [89.023399, 329.0], [101.023102, 110.0], [104.823303, 43.0], [113.0233, 333.0], [128.0345, 496.0], [131.034195, 411.0], [149.0448, 79.0], [208.237701, 59.0], [221.102997, 874.0], [221.619003, 94.0], [225.085693, 57.0], [232.463196, 43.0], [239.068298, 54.0], [241.745102, 41.0], [263.077209, 114.0], [335.13501, 140.0], [353.145386, 999.0], [485.185913, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 256.1057 Da; putative annotation: N/A; putative formula: C11H16N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330040", "EXTRACTSCAN": "8501", "SCANS": "8501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052v-7931100000-2aae1a127d5b33d8982a"}, "peaks": [[59.012798, 644.0], [61.987202, 317.0], [71.012802, 504.0], [75.859001, 68.0], [85.028198, 80.0], [88.039497, 76.0], [88.519302, 71.0], [89.023399, 999.0], [92.902901, 78.0], [99.934601, 72.0], [101.0233, 122.0], [113.023102, 152.0], [128.034103, 165.0], [130.086502, 299.0], [131.034302, 428.0], [135.055298, 155.0], [145.972198, 72.0], [149.044205, 303.0], [149.071304, 93.0], [150.546402, 79.0], [167.045502, 273.0], [185.092194, 258.0], [191.056198, 134.0], [191.081894, 756.0], [204.075806, 84.0], [227.1017, 125.0], [243.135895, 190.0], [254.148102, 95.0], [298.140808, 921.0], [344.194611, 88.0], [359.147614, 110.0], [387.213104, 314.0], [405.175995, 287.0], [405.265991, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 352.1013 Da; putative annotation: N/A; putative formula: C14H24O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330041", "EXTRACTSCAN": "8502", "SCANS": "8502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0npr-6921100000-e3155bf7c3508e005f4b"}, "peaks": [[51.092098, 73.0], [59.012798, 999.0], [71.012802, 459.0], [83.478203, 70.0], [85.028503, 83.0], [88.039299, 109.0], [89.023499, 937.0], [99.009102, 90.0], [101.023499, 720.0], [113.023102, 423.0], [114.055298, 348.0], [115.002899, 103.0], [116.584297, 78.0], [128.034302, 649.0], [131.034103, 635.0], [145.061401, 146.0], [147.8367, 86.0], [149.0448, 127.0], [158.606201, 74.0], [159.467407, 76.0], [185.056595, 80.0], [191.055801, 160.0], [214.088196, 96.0], [223.108002, 185.0], [224.113098, 77.0], [241.120804, 81.0], [251.141403, 85.0], [275.078613, 254.0], [296.131989, 128.0], [338.176086, 147.0], [339.131287, 126.0], [339.177185, 203.0], [354.203186, 110.0], [408.217194, 80.0], [410.196808, 98.0], [411.19931, 305.0], [501.268311, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 484.1444 Da; putative annotation: N/A; putative formula: C19H24N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330042", "EXTRACTSCAN": "8503", "SCANS": "8503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005j-3910000000-3b70437a39b133f22b42"}, "peaks": [[59.012798, 321.0], [71.012802, 306.0], [89.023598, 706.0], [101.0233, 334.0], [113.023499, 402.0], [119.034203, 116.0], [125.386101, 130.0], [125.962196, 109.0], [128.0345, 999.0], [128.344604, 112.0], [131.034302, 424.0], [131.070694, 370.0], [133.728195, 131.0], [149.044296, 568.0], [185.056107, 139.0], [222.463394, 154.0], [237.099503, 138.0], [262.548615, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:6432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330043", "EXTRACTSCAN": "8504", "SCANS": "8504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1190000000-80e752219897642a0197"}, "peaks": [[61.987301, 42.0], [65.185402, 40.0], [68.997398, 34.0], [78.540497, 37.0], [88.039299, 79.0], [89.0233, 52.0], [114.055099, 38.0], [121.617203, 40.0], [130.659393, 43.0], [153.061295, 35.0], [172.076202, 42.0], [200.070999, 190.0], [202.087997, 38.0], [228.102707, 999.0], [228.125305, 48.0], [272.058014, 61.0], [272.087799, 75.0], [272.119202, 107.0], [272.15329, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 312.1935 Da; putative annotation: N/A; putative formula: C17H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:4377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330044", "EXTRACTSCAN": "8505", "SCANS": "8505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9310000000-fffe7f8f07e63bf16525"}, "peaks": [[55.709, 78.0], [59.012501, 999.0], [61.9576, 68.0], [66.643501, 67.0], [69.032997, 107.0], [69.912697, 357.0], [71.012398, 918.0], [73.028, 244.0], [75.007401, 81.0], [81.0336, 71.0], [85.028, 112.0], [89.023102, 635.0], [96.778, 152.0], [97.028297, 154.0], [99.0075, 197.0], [101.023102, 315.0], [125.022598, 408.0], [131.033401, 130.0], [146.826004, 85.0], [149.044296, 338.0], [152.1745, 72.0], [167.105804, 279.0], [191.053406, 105.0], [233.065796, 252.0], [293.087799, 255.0], [392.605011, 77.0], [415.22821, 117.0], [456.444397, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Agnuside (delta mass: 932.2776 Da; putative annotation: N/A; putative formula: C38H55N4O17P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1397.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_GA12_01_8313:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330045", "EXTRACTSCAN": "8506", "SCANS": "8506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0210900000-8c91fd7bc8063e09d987"}, "peaks": [[113.023399, 20.0], [119.038597, 17.0], [136.014603, 40.0], [137.024902, 165.0], [165.054794, 55.0], [241.085999, 10.0], [285.077301, 178.0], [303.087006, 42.0], [465.139709, 999.0], [466.141388, 145.0], [467.144897, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(Hexopyranosyloxy)-7-(((2E)-8-hydroxy-2,6-dimethyloct-2-enoyl)oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 544.2457 Da; putative annotation: N/A; putative formula: C25H40N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1087.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8282:scan:299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330046", "EXTRACTSCAN": "8507", "SCANS": "8507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0606090000-ffddc77e39ea418850f4"}, "peaks": [[85.030296, 11.0], [101.0233, 20.0], [107.049301, 31.0], [113.023697, 87.0], [125.060501, 89.0], [133.066101, 12.0], [151.076401, 175.0], [161.044296, 18.0], [169.087296, 96.0], [185.118103, 269.0], [186.1241, 13.0], [195.066101, 35.0], [199.1353, 14.0], [213.077393, 109.0], [357.119202, 686.0], [358.121613, 55.0], [375.13031, 133.0], [376.138397, 13.0], [541.236023, 14.0], [543.245422, 999.0], [544.249573, 183.0], [545.252319, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: guanine|2-amino-3,7-dihydropurin-6-one (delta mass: 131.9153 Da; putative annotation: N/A; putative formula: C3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330047", "EXTRACTSCAN": "8508", "SCANS": "8508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0910000000-c34ddbf0aa29e06d558a"}, "peaks": [[65.998703, 19.0], [66.009903, 80.0], [78.009903, 12.0], [82.041199, 22.0], [107.0364, 60.0], [108.0205, 125.0], [126.031097, 175.0], [133.015701, 473.0], [150.042206, 999.0], [150.071106, 12.0], [282.044891, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 162.0061 Da; putative annotation: N/A; putative formula: C9H7O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330048", "EXTRACTSCAN": "8509", "SCANS": "8509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9423000000-2d5f8de4ae9f956831ab"}, "peaks": [[50.7654, 21.0], [55.018799, 75.0], [55.725601, 21.0], [57.034599, 65.0], [58.006001, 74.0], [59.013901, 902.0], [69.034698, 40.0], [71.014, 819.0], [72.993401, 167.0], [73.029602, 69.0], [75.072098, 22.0], [78.959297, 294.0], [83.014, 104.0], [85.029602, 197.0], [87.008797, 89.0], [89.0187, 46.0], [89.024498, 498.0], [95.014, 35.0], [96.969704, 134.0], [97.029701, 27.0], [97.221001, 28.0], [99.008202, 34.0], [100.260201, 26.0], [101.024498, 571.0], [113.024696, 237.0], [119.035004, 209.0], [125.024902, 29.0], [129.017593, 27.0], [131.0354, 134.0], [143.034897, 105.0], [148.063095, 25.0], [161.045502, 173.0], [179.050598, 231.0], [184.999802, 46.0], [212.521103, 132.0], [221.046204, 999.0], [304.819214, 143.0], [323.054199, 400.0], [341.014893, 59.0], [341.062103, 985.0], [341.151611, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 372.1428 Da; putative annotation: N/A; putative formula: C18H28O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:1045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330049", "EXTRACTSCAN": "8510", "SCANS": "8510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u4-0901000000-58c5ffee1a486b696be2"}, "peaks": [[59.0131, 83.0], [60.8214, 18.0], [61.082298, 20.0], [68.994904, 29.0], [71.013, 135.0], [83.014198, 23.0], [85.029602, 19.0], [87.008301, 29.0], [89.0242, 27.0], [94.994904, 20.0], [101.0243, 34.0], [109.030502, 35.0], [111.0084, 30.0], [112.985802, 115.0], [113.024597, 32.0], [121.028999, 164.0], [123.008301, 112.0], [125.0242, 20.0], [127.003304, 46.0], [137.024902, 285.0], [138.033005, 160.0], [139.004196, 34.0], [139.039993, 23.0], [139.770706, 20.0], [149.024094, 107.0], [153.055603, 289.0], [157.968201, 22.0], [164.047607, 525.0], [165.054794, 31.0], [166.998703, 108.0], [168.043503, 42.0], [171.1035, 82.0], [179.070999, 999.0], [181.014206, 202.0], [182.023102, 420.0], [183.029495, 186.0], [183.066696, 46.0], [192.044098, 24.0], [195.065506, 28.0], [196.038193, 127.0], [197.046707, 789.0], [209.044296, 27.0], [211.062698, 91.0], [224.033203, 47.0], [227.095505, 81.0], [239.054504, 159.0], [326.0672, 119.0], [327.074799, 80.0], [341.086792, 620.0], [569.187378, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100579 Leucylleucyltyrosine|LLY|Leu-Leu-Tyr|Leucyl-leucyl-tyrosine (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:26_b3t2_blank:scan:1626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330050", "EXTRACTSCAN": "8511", "SCANS": "8511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7i-1841900000-d643709c7a5083edb8a4"}, "peaks": [[60.2822, 85.0], [74.219704, 90.0], [121.221298, 91.0], [129.042404, 89.0], [129.1026, 100.0], [130.085907, 107.0], [143.6073, 91.0], [180.065704, 735.0], [195.748398, 94.0], [225.160599, 188.0], [231.356293, 93.0], [242.188202, 306.0], [249.160599, 99.0], [362.247314, 222.0], [401.860199, 113.0], [406.234406, 999.0], [428.217102, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinoline-2,8-diol (delta mass: 81.0319 Da; putative annotation: N/A; putative formula: C3H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330051", "EXTRACTSCAN": "8512", "SCANS": "8512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-9f4ff5086424b2079dc1"}, "peaks": [[41.994598, 127.0], [43.018101, 21.0], [59.012299, 42.0], [61.9865, 63.0], [68.994598, 42.0], [71.050201, 21.0], [73.025497, 42.0], [74.988998, 42.0], [79.954903, 21.0], [80.963402, 42.0], [83.045502, 21.0], [85.0243, 21.0], [89.024101, 21.0], [90.032097, 21.0], [91.017601, 21.0], [93.035797, 21.0], [96.953201, 105.0], [99.005096, 42.0], [103.037697, 21.0], [104.047401, 42.0], [105.037498, 21.0], [107.015701, 21.0], [108.0168, 21.0], [114.028397, 21.0], [117.028397, 21.0], [119.045403, 42.0], [121.019402, 42.0], [122.035698, 42.0], [123.045403, 42.0], [131.029602, 84.0], [132.037003, 126.0], [133.022293, 21.0], [136.034607, 21.0], [137.061005, 42.0], [138.066498, 21.0], [139.072403, 42.0], [142.023102, 21.0], [143.107101, 21.0], [149.003998, 21.0], [153.069702, 42.0], [158.021194, 42.0], [159.026306, 200.0], [159.5513, 42.0], [160.036301, 999.0], [167.070694, 84.0], [197.064301, 42.0], [198.071793, 184.0], [225.024094, 63.0], [241.074203, 114.0], [241.218307, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 27.0109 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330052", "EXTRACTSCAN": "8513", "SCANS": "8513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6900000000-8fb863b04820532aa153"}, "peaks": [[53.951599, 45.0], [57.405701, 41.0], [59.013599, 130.0], [71.013603, 560.0], [73.029297, 126.0], [74.941597, 40.0], [75.605202, 49.0], [79.159798, 48.0], [81.697098, 46.0], [83.013802, 86.0], [85.029404, 275.0], [87.194397, 42.0], [87.779602, 50.0], [89.024399, 56.0], [91.517601, 48.0], [95.965103, 41.0], [99.008698, 80.0], [101.0243, 460.0], [102.956802, 39.0], [113.024399, 420.0], [117.031403, 48.0], [159.0298, 146.0], [161.045502, 999.0], [170.183105, 46.0], [173.501602, 422.0], [173.832794, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 548.0948 Da; putative annotation: N/A; putative formula: C33H26P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330053", "EXTRACTSCAN": "8514", "SCANS": "8514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-8e0c7cb7a903ebcbcd89"}, "peaks": [[72.991699, 263.0], [91.797798, 12.0], [107.049004, 11.0], [109.028099, 33.0], [121.028198, 20.0], [123.0438, 131.0], [133.028107, 53.0], [135.0439, 210.0], [137.023193, 40.0], [145.028198, 20.0], [149.023407, 17.0], [151.038803, 999.0], [152.042297, 28.0], [161.0233, 150.0], [177.018204, 53.0], [178.026199, 61.0], [179.033997, 258.0], [195.029007, 203.0], [197.044601, 149.0], [295.059509, 15.0], [339.050415, 17.0], [373.091309, 19.0], [393.082703, 200.0], [394.084412, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 13-Hydroxy-4Z,7Z,10Z,14E,16Z,19Z-docosahexaenoic acid (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_01_serum_10_1781:scan:4485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330054", "EXTRACTSCAN": "8515", "SCANS": "8515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0957000000-16087df7e115dec40d64"}, "peaks": [[53.889999, 23.0], [54.410301, 17.0], [55.948299, 19.0], [59.013699, 93.0], [76.436302, 22.0], [97.841499, 19.0], [107.851303, 22.0], [121.102097, 302.0], [133.102097, 25.0], [135.117905, 34.0], [147.117706, 34.0], [149.133698, 74.0], [157.086807, 22.0], [161.133408, 21.0], [173.470398, 172.0], [173.479401, 56.0], [177.128494, 29.0], [185.932999, 20.0], [193.123398, 951.0], [202.078796, 189.0], [221.118195, 342.0], [222.125305, 21.0], [227.180603, 59.0], [259.155792, 22.0], [281.227386, 478.0], [299.238098, 43.0], [325.217499, 279.0], [335.259796, 33.0], [339.874115, 20.0], [343.227997, 999.0], [350.10321, 21.0], [379.248505, 59.0], [379.286591, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 149.9033 Da; putative annotation: N/A; putative formula: CH-2N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.949000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE15:scan:3389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330055", "EXTRACTSCAN": "8516", "SCANS": "8516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-3900000000-0090df24e1c23fd21567"}, "peaks": [[52.271801, 12.0], [57.920898, 16.0], [59.013302, 110.0], [61.8876, 15.0], [64.448997, 14.0], [71.013496, 420.0], [73.029198, 106.0], [73.472603, 14.0], [74.250999, 15.0], [83.013702, 38.0], [85.029297, 119.0], [86.841698, 16.0], [87.008797, 17.0], [89.0243, 60.0], [95.013901, 26.0], [97.029297, 21.0], [99.008797, 96.0], [101.024399, 462.0], [103.2136, 15.0], [104.135002, 16.0], [113.0243, 308.0], [120.9011, 252.0], [125.024498, 17.0], [129.019302, 17.0], [143.034805, 81.0], [159.029999, 99.0], [161.045502, 999.0], [163.050003, 24.0], [174.955704, 76.0], [178.849396, 15.0], [187.352203, 17.0], [188.616592, 15.0], [189.040405, 194.0], [219.368698, 15.0], [237.623306, 15.0], [296.156403, 14.0], [310.949097, 175.0], [311.167694, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:3033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330056", "EXTRACTSCAN": "8517", "SCANS": "8517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5904200000-59ed865b3dc539717e32"}, "peaks": [[59.013302, 137.0], [71.013298, 319.0], [73.028999, 64.0], [82.958801, 20.0], [83.013397, 26.0], [85.029099, 140.0], [87.008598, 45.0], [88.107498, 18.0], [89.0242, 273.0], [93.510902, 15.0], [93.639702, 17.0], [95.014, 37.0], [97.891197, 21.0], [99.008698, 128.0], [101.0243, 286.0], [113.024399, 260.0], [115.706299, 19.0], [119.035004, 122.0], [121.029503, 190.0], [123.045197, 695.0], [125.024101, 26.0], [131.035202, 22.0], [142.582306, 21.0], [143.035095, 91.0], [161.024796, 26.0], [161.045593, 238.0], [178.705902, 23.0], [179.056107, 84.0], [221.066605, 26.0], [255.257004, 21.0], [285.097107, 24.0], [323.098511, 999.0], [447.082001, 40.0], [447.150787, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-His (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330057", "EXTRACTSCAN": "8518", "SCANS": "8518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-d5d9318af8dcb90a9580"}, "peaks": [[65.374802, 11.0], [67.028702, 47.0], [73.039497, 101.0], [74.023499, 137.0], [74.939499, 12.0], [75.048599, 11.0], [78.957802, 47.0], [80.036697, 28.0], [81.044601, 83.0], [85.039398, 33.0], [88.422096, 11.0], [93.044502, 104.0], [95.023697, 14.0], [102.159798, 11.0], [104.0345, 58.0], [104.952698, 35.0], [108.055603, 32.0], [110.063103, 18.0], [110.071198, 999.0], [113.034103, 12.0], [121.521103, 11.0], [122.071198, 18.0], [125.708603, 10.0], [126.9021, 24.0], [131.081406, 40.0], [136.050797, 15.0], [136.087494, 13.0], [137.034805, 35.0], [143.044907, 60.0], [145.061401, 18.0], [149.082504, 109.0], [150.065796, 16.0], [154.061295, 376.0], [164.718796, 11.0], [165.078003, 11.0], [167.092896, 364.0], [172.889694, 28.0], [173.103897, 13.0], [179.093002, 58.0], [193.0737, 17.0], [211.083206, 264.0], [211.102295, 19.0], [223.084396, 28.0], [240.984207, 16.0], [241.094498, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096816_n:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330058", "EXTRACTSCAN": "8519", "SCANS": "8519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9410000000-47d6f683714df213d378"}, "peaks": [[55.720901, 43.0], [59.012299, 105.0], [61.553902, 47.0], [63.317699, 39.0], [66.353104, 41.0], [66.517502, 36.0], [70.912498, 39.0], [71.012299, 159.0], [73.028, 112.0], [75.007301, 43.0], [78.957397, 57.0], [85.028099, 88.0], [87.007401, 93.0], [87.486298, 41.0], [89.023003, 999.0], [90.275703, 44.0], [96.958702, 874.0], [96.968102, 50.0], [97.028397, 58.0], [98.921997, 42.0], [98.954597, 49.0], [101.022903, 182.0], [110.312202, 45.0], [111.0075, 105.0], [113.022903, 79.0], [115.002502, 48.0], [119.033699, 104.0], [120.135597, 40.0], [129.018799, 40.0], [136.939102, 84.0], [152.604202, 43.0], [152.916595, 104.0], [161.0448, 183.0], [171.027695, 47.0], [179.055298, 112.0], [191.019104, 321.0], [194.320801, 51.0], [208.907303, 60.0], [216.912292, 53.0], [221.067795, 58.0], [228.927795, 137.0], [238.879196, 127.0], [254.856598, 64.0], [283.253296, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 586.1883 Da; putative annotation: N/A; putative formula: C41H31PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:8996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330059", "EXTRACTSCAN": "8520", "SCANS": "8520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1249100000-ebedf1a4a2b6cc6a8f00"}, "peaks": [[59.0131, 25.0], [65.0476, 15.0], [83.049698, 161.0], [89.024002, 28.0], [89.8713, 13.0], [91.912399, 30.0], [93.034203, 36.0], [99.1175, 14.0], [109.029099, 28.0], [121.029297, 125.0], [122.032799, 21.0], [123.685699, 13.0], [167.034698, 151.0], [168.038101, 19.0], [179.034393, 19.0], [189.091904, 52.0], [190.095306, 13.0], [205.0867, 361.0], [206.090698, 35.0], [207.093796, 16.0], [271.025085, 14.0], [273.076599, 260.0], [273.090515, 20.0], [274.080109, 40.0], [295.416504, 14.0], [300.027405, 167.0], [300.998505, 23.0], [301.031586, 112.0], [302.035095, 30.0], [311.109589, 24.0], [311.115387, 13.0], [311.128601, 999.0], [311.147308, 27.0], [312.132111, 208.0], [342.224701, 14.0], [343.289886, 14.0], [384.845886, 13.0], [397.264313, 16.0], [429.739594, 14.0], [433.077789, 50.0], [434.080292, 75.0], [435.081604, 31.0], [494.716187, 15.0], [513.653381, 17.0], [523.211914, 16.0], [554.059204, 16.0], [690.087524, 15.0], [691.061523, 14.0], [749.736084, 14.0], [804.727173, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 188.0197 Da; putative annotation: N/A; putative formula: C5N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC4-0803-NEG:scan:2231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330060", "EXTRACTSCAN": "8521", "SCANS": "8521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vj-3392600000-64fb8a8d02e995131846"}, "peaks": [[78.958, 174.0], [96.969101, 417.0], [158.927704, 449.0], [168.9897, 113.0], [192.986603, 30.0], [211.000504, 579.0], [229.012604, 738.0], [232.465805, 67.0], [319.042114, 39.0], [399.008789, 305.0], [417.016907, 999.0], [417.038208, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 161.0133 Da; putative annotation: N/A; putative formula: C9H-1N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330061", "EXTRACTSCAN": "8522", "SCANS": "8522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4912000000-15b1d52736b1952d7388"}, "peaks": [[57.0336, 74.0], [59.012798, 404.0], [71.012901, 163.0], [72.992104, 106.0], [73.028397, 55.0], [75.007797, 42.0], [80.964104, 64.0], [83.012901, 72.0], [85.028503, 184.0], [87.007797, 116.0], [89.023399, 117.0], [96.959099, 71.0], [97.028297, 64.0], [99.007797, 76.0], [99.044197, 50.0], [100.039398, 864.0], [101.023499, 198.0], [101.042801, 46.0], [110.023903, 44.0], [111.007797, 72.0], [111.044197, 56.0], [112.039497, 999.0], [113.023499, 157.0], [119.034103, 65.0], [122.060303, 43.0], [124.039497, 63.0], [125.023201, 49.0], [126.055199, 47.0], [127.0392, 60.0], [128.0345, 229.0], [138.055298, 69.0], [142.050201, 104.0], [154.050201, 120.0], [161.096497, 53.0], [163.075897, 63.0], [166.050293, 47.0], [177.076202, 61.0], [189.091599, 65.0], [202.071899, 499.0], [204.103302, 45.0], [206.1185, 52.0], [231.1026, 41.0], [232.098206, 52.0], [292.119385, 45.0], [379.113403, 47.0], [380.1008, 94.0], [380.157013, 415.0], [381.0849, 166.0], [381.122711, 78.0], [381.160095, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 76.0312 Da; putative annotation: N/A; putative formula: C6H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330062", "EXTRACTSCAN": "8523", "SCANS": "8523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9700100000-89e56d1bcb6e14687f89"}, "peaks": [[57.033798, 60.0], [58.005299, 53.0], [59.0131, 424.0], [63.326801, 31.0], [65.565201, 31.0], [65.779099, 36.0], [71.013397, 767.0], [72.992699, 54.0], [73.028999, 113.0], [85.029198, 90.0], [87.008598, 45.0], [89.024101, 999.0], [93.034401, 311.0], [99.008598, 313.0], [101.0243, 480.0], [108.794899, 50.0], [108.8256, 37.0], [113.0242, 73.0], [119.034897, 48.0], [121.028999, 61.0], [123.044998, 135.0], [125.024002, 43.0], [131.034897, 126.0], [136.016296, 95.0], [137.024399, 388.0], [149.045395, 875.0], [161.045898, 65.0], [179.035004, 111.0], [191.056305, 197.0], [221.066406, 91.0], [251.077393, 99.0], [293.087494, 67.0], [311.096802, 56.0], [317.699097, 42.0], [413.554413, 48.0], [417.138214, 560.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Trifluoromethoxytryptamine (delta mass: 288.0547 Da; putative annotation: N/A; putative formula: C18H4N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:8318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330063", "EXTRACTSCAN": "8524", "SCANS": "8524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-1422ff2cecb5bd676772"}, "peaks": [[74.026901, 10.0], [83.129303, 12.0], [153.005707, 11.0], [173.539505, 150.0], [197.060196, 31.0], [199.039703, 21.0], [201.054993, 18.0], [213.055405, 19.0], [241.050293, 200.0], [242.056107, 21.0], [243.065796, 999.0], [244.068802, 72.0], [300.284088, 11.0], [485.125397, 121.0], [486.130096, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 266.0477 Da; putative annotation: N/A; putative formula: C18H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:4827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330064", "EXTRACTSCAN": "8525", "SCANS": "8525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0930000000-ce8d95c71b1a13063579"}, "peaks": [[71.014, 18.0], [82.029503, 20.0], [82.030197, 17.0], [83.012703, 18.0], [83.013496, 21.0], [83.014198, 17.0], [103.460999, 18.0], [110.022003, 60.0], [110.023102, 123.0], [110.0242, 191.0], [110.025299, 190.0], [110.026398, 122.0], [110.027496, 58.0], [111.018097, 26.0], [111.019203, 35.0], [111.020401, 34.0], [111.0215, 23.0], [113.024002, 21.0], [113.0252, 20.0], [140.032104, 36.0], [140.0336, 67.0], [140.035202, 93.0], [140.036804, 77.0], [140.0383, 45.0], [153.024002, 61.0], [153.025803, 244.0], [153.027603, 565.0], [153.029404, 914.0], [153.031204, 999.0], [153.033005, 679.0], [153.034698, 354.0], [153.036499, 106.0], [153.0383, 32.0], [153.0401, 21.0], [153.043793, 23.0], [157.245697, 18.0], [183.036697, 42.0], [183.039001, 74.0], [183.041397, 95.0], [183.043701, 72.0], [183.046097, 40.0], [243.048904, 26.0], [243.052505, 113.0], [243.056107, 274.0], [243.059692, 448.0], [243.063293, 499.0], [243.066895, 342.0], [243.070496, 180.0], [243.074097, 53.0], [462.260895, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 432.1706 Da; putative annotation: N/A; putative formula: C23H29O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_BA4_01_3246:scan:295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330065", "EXTRACTSCAN": "8526", "SCANS": "8526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0104900000-0c72b04b92b639427365"}, "peaks": [[108.023003, 11.0], [121.0317, 10.0], [122.038696, 33.0], [135.043594, 11.0], [147.048294, 16.0], [154.026993, 16.0], [163.075607, 41.0], [189.090302, 98.0], [207.101196, 11.0], [249.114304, 48.0], [311.129486, 261.0], [329.14151, 32.0], [371.149811, 185.0], [389.161407, 12.0], [431.172485, 999.0], [432.175293, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Robustaside D (delta mass: 434.1127 Da; putative annotation: N/A; putative formula: C24H14N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_BC6_01_3260:scan:208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330066", "EXTRACTSCAN": "8527", "SCANS": "8527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0701900000-446db41142dc6c36513c"}, "peaks": [[108.021301, 17.0], [109.029999, 30.0], [133.028793, 72.0], [135.045303, 51.0], [137.025604, 11.0], [161.023895, 706.0], [162.028305, 26.0], [179.035706, 53.0], [283.059998, 36.0], [311.056488, 81.0], [323.080292, 58.0], [431.097809, 69.0], [432.101501, 22.0], [433.1138, 999.0], [434.118408, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00160628-06!2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 162.0551 Da; putative annotation: N/A; putative formula: H6N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C8_GC8_01_3311:scan:172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330067", "EXTRACTSCAN": "8528", "SCANS": "8528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0019005000-517565c3a22b92dd1580"}, "peaks": [[87.407204, 14.0], [110.261101, 35.0], [151.012405, 42.0], [190.022202, 59.0], [254.018997, 78.0], [255.027695, 107.0], [271.026001, 33.0], [271.052185, 51.0], [300.027496, 953.0], [301.038086, 743.0], [313.427185, 53.0], [463.094513, 139.0], [591.134216, 23.0], [609.146729, 999.0], [610.141724, 139.0], [771.230713, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 414.1369 Da; putative annotation: N/A; putative formula: C28H18N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330068", "EXTRACTSCAN": "8529", "SCANS": "8529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7310900000-307baacd1e8ffea4353f"}, "peaks": [[83.013802, 48.0], [89.0243, 830.0], [101.0243, 10.0], [113.0243, 22.0], [119.034897, 11.0], [140.035294, 42.0], [142.050903, 215.0], [161.045502, 13.0], [179.055893, 21.0], [202.072205, 86.0], [221.066406, 15.0], [292.104095, 58.0], [413.130005, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 288.0998 Da; putative annotation: N/A; putative formula: C16H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330069", "EXTRACTSCAN": "8530", "SCANS": "8530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9700000000-4eb13d2932c74902ff09"}, "peaks": [[57.034199, 22.0], [58.184299, 12.0], [59.013599, 142.0], [65.448196, 10.0], [70.8881, 11.0], [71.013802, 92.0], [72.992996, 21.0], [74.008202, 14.0], [75.004097, 12.0], [75.008698, 999.0], [85.029404, 278.0], [87.008698, 39.0], [89.0242, 34.0], [92.061096, 17.0], [95.013802, 106.0], [97.071503, 12.0], [99.008698, 120.0], [101.0242, 20.0], [103.003502, 78.0], [112.170403, 13.0], [113.016296, 31.0], [113.024399, 926.0], [113.0326, 24.0], [115.003601, 39.0], [117.019402, 71.0], [129.019394, 74.0], [135.641495, 14.0], [157.014297, 28.0], [175.024399, 223.0], [187.472397, 15.0], [188.529999, 15.0], [258.736206, 14.0], [287.093994, 67.0], [287.125092, 16.0], [287.187714, 16.0], [293.776001, 15.0], [323.411987, 14.0], [342.565094, 14.0], [463.123688, 145.0], [463.18399, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 352.2561 Da; putative annotation: N/A; putative formula: C20H38N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330070", "EXTRACTSCAN": "8531", "SCANS": "8531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-5923050000-ab90c14eda5ce39ad76b"}, "peaks": [[57.034302, 14.0], [58.581402, 13.0], [58.586601, 10.0], [58.589802, 49.0], [59.013599, 142.0], [71.013702, 100.0], [72.992897, 27.0], [73.029297, 11.0], [75.008598, 107.0], [85.0242, 16.0], [85.029404, 304.0], [87.008499, 47.0], [89.0242, 29.0], [95.013702, 92.0], [99.008797, 119.0], [101.0243, 13.0], [103.003502, 89.0], [113.0243, 999.0], [115.003502, 30.0], [117.019302, 77.0], [129.019104, 60.0], [151.039597, 15.0], [152.047607, 21.0], [157.013901, 38.0], [165.055603, 10.0], [167.035202, 16.0], [175.024597, 290.0], [182.058502, 86.0], [193.0354, 29.0], [243.139297, 60.0], [260.14151, 82.0], [275.165314, 294.0], [287.130005, 25.0], [319.154785, 381.0], [335.151306, 11.0], [336.15741, 57.0], [350.174988, 22.0], [351.181213, 302.0], [397.09259, 10.0], [527.214478, 208.0], [527.286987, 887.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 210.2208 Da; putative annotation: N/A; putative formula: C12H26N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:3637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330071", "EXTRACTSCAN": "8532", "SCANS": "8532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8965100000-74e381efa31148249795"}, "peaks": [[57.234299, 61.0], [59.012798, 71.0], [61.512299, 62.0], [71.238403, 59.0], [73.039597, 208.0], [74.023598, 294.0], [79.730003, 62.0], [81.760201, 79.0], [85.028503, 999.0], [88.0392, 83.0], [109.028297, 144.0], [129.018295, 105.0], [129.102203, 100.0], [137.023499, 311.0], [147.029205, 118.0], [163.970306, 78.0], [181.013199, 145.0], [186.123901, 225.0], [191.018997, 666.0], [195.738007, 66.0], [196.930893, 80.0], [209.008698, 496.0], [209.029404, 503.0], [216.888, 88.0], [228.214706, 65.0], [232.842194, 86.0], [248.645798, 61.0], [251.037201, 73.0], [256.202301, 188.0], [300.193787, 86.0], [303.508301, 122.0], [313.223785, 131.0], [357.214294, 839.0], [401.239594, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 116.0262 Da; putative annotation: N/A; putative formula: C8H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:3650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330072", "EXTRACTSCAN": "8533", "SCANS": "8533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-4920300000-0beac4e48ad3ba6eab54"}, "peaks": [[52.18, 31.0], [55.018101, 34.0], [57.033798, 46.0], [58.005299, 109.0], [59.013199, 496.0], [71.013397, 570.0], [72.992798, 172.0], [85.029297, 153.0], [87.008499, 85.0], [89.0242, 605.0], [89.340302, 27.0], [95.013802, 49.0], [101.024399, 280.0], [108.908302, 31.0], [109.0299, 34.0], [113.024498, 201.0], [116.063301, 36.0], [119.035202, 187.0], [121.065598, 38.0], [123.081703, 49.0], [133.029297, 246.0], [134.037399, 64.0], [135.034897, 52.0], [135.045197, 999.0], [137.024597, 41.0], [148.052399, 29.0], [149.024796, 45.0], [149.060806, 195.0], [151.040497, 45.0], [161.024506, 966.0], [161.0383, 51.0], [171.117096, 54.0], [177.055695, 318.0], [179.034698, 453.0], [189.128494, 50.0], [214.425598, 31.0], [221.045502, 158.0], [251.0569, 98.0], [277.10791, 62.0], [281.066315, 143.0], [295.103088, 757.0], [313.092285, 55.0], [339.993896, 30.0], [341.088989, 38.0], [355.103607, 73.0], [447.244385, 30.0], [457.130707, 764.0], [457.174988, 807.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 355.1428 Da; putative annotation: N/A; putative formula: C21H25NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "534.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_D11:scan:832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330073", "EXTRACTSCAN": "8534", "SCANS": "8534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8911000000-545f338e5929e94ab778"}, "peaks": [[57.238201, 47.0], [59.0131, 255.0], [63.935101, 49.0], [67.240303, 54.0], [70.652603, 54.0], [71.013298, 366.0], [71.264, 66.0], [89.0242, 999.0], [101.0242, 424.0], [102.668503, 50.0], [113.024803, 271.0], [119.035103, 389.0], [120.512901, 54.0], [129.963501, 55.0], [131.035004, 65.0], [143.034897, 118.0], [149.046204, 68.0], [161.045898, 116.0], [179.056503, 381.0], [248.316605, 62.0], [293.119293, 221.0], [315.12439, 109.0], [343.215393, 62.0], [367.279388, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolone (delta mass: 440.0045 Da; putative annotation: N/A; putative formula: C38O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "584.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:2097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330074", "EXTRACTSCAN": "8535", "SCANS": "8535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-74252f3c0fcb8a3b01ac"}, "peaks": [[65.997704, 31.0], [65.997902, 55.0], [65.998199, 72.0], [65.998398, 57.0], [65.998703, 34.0], [72.044998, 12.0], [72.045303, 15.0], [73.029297, 16.0], [73.029602, 12.0], [78.957901, 29.0], [78.958199, 87.0], [78.958603, 153.0], [78.9589, 206.0], [78.959198, 167.0], [78.959602, 99.0], [78.9599, 35.0], [88.039497, 25.0], [88.039902, 45.0], [88.040298, 62.0], [88.040703, 52.0], [88.0411, 31.0], [102.034302, 15.0], [102.034798, 21.0], [102.035301, 17.0], [116.050003, 18.0], [116.050598, 21.0], [116.051201, 14.0], [144.040207, 15.0], [144.041, 23.0], [144.041794, 30.0], [144.042603, 93.0], [144.043396, 321.0], [144.044296, 651.0], [144.045105, 999.0], [144.045898, 983.0], [144.046707, 630.0], [144.047501, 301.0], [144.048401, 86.0], [144.049194, 27.0], [144.050003, 21.0], [144.050797, 12.0], [159.032394, 14.0], [188.031204, 14.0], [188.032394, 50.0], [188.033707, 100.0], [188.034897, 153.0], [188.036102, 148.0], [188.037292, 94.0], [188.038498, 45.0], [188.039795, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 369.018 Da; putative annotation: N/A; putative formula: C16H11N5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_20NEG:scan:5262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330075", "EXTRACTSCAN": "8536", "SCANS": "8536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-9620140000-efdcd8fa7f26c855d43b"}, "peaks": [[50.415401, 29.0], [50.957901, 25.0], [54.0896, 24.0], [56.106701, 25.0], [69.182198, 26.0], [71.014297, 59.0], [75.0093, 870.0], [76.943001, 29.0], [79.329697, 26.0], [85.030197, 547.0], [87.009399, 43.0], [89.025101, 32.0], [92.1213, 28.0], [95.014603, 217.0], [99.009598, 195.0], [103.004501, 44.0], [108.011803, 26.0], [110.660599, 28.0], [113.021202, 51.0], [113.025398, 999.0], [117.020401, 58.0], [129.020401, 40.0], [134.395294, 25.0], [147.162003, 28.0], [169.648804, 31.0], [175.026505, 302.0], [218.626907, 27.0], [228.0242, 50.0], [256.019409, 38.0], [266.017609, 42.0], [281.605804, 26.0], [291.996704, 492.0], [370.949005, 27.0], [410.484711, 30.0], [468.030701, 336.0], [543.283325, 429.0], [544.047974, 404.0], [544.288086, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-7-(4-Methoxy-5-methyl-6-oxopyran-2-yl)-5-methyloct-6-enoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_16:scan:2003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330076", "EXTRACTSCAN": "8537", "SCANS": "8537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-e30f741b77d0bd0d0050"}, "peaks": [[55.017502, 32.0], [73.028099, 19.0], [107.048798, 13.0], [109.064499, 155.0], [135.080399, 14.0], [137.095901, 11.0], [149.0961, 181.0], [152.046799, 21.0], [161.0961, 73.0], [163.075394, 19.0], [163.111801, 32.0], [173.132202, 11.0], [175.112, 18.0], [189.127701, 35.0], [193.122696, 13.0], [199.111893, 14.0], [202.099197, 17.0], [217.122894, 376.0], [249.149399, 268.0], [261.11319, 76.0], [293.139404, 999.0], [301.105591, 10.0], [315.121307, 10.0], [361.127014, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 184.0709 Da; putative annotation: N/A; putative formula: C5H8N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:1326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330077", "EXTRACTSCAN": "8538", "SCANS": "8538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910000000-41f4e24a49998b5873de"}, "peaks": [[71.048698, 59.0], [81.069397, 11.0], [83.048599, 12.0], [99.004799, 11.0], [107.048599, 12.0], [108.020302, 12.0], [109.028, 26.0], [111.007301, 47.0], [115.074997, 304.0], [123.0438, 21.0], [125.059402, 440.0], [127.038696, 24.0], [137.059494, 14.0], [148.955505, 11.0], [151.038895, 65.0], [155.070099, 48.0], [169.049606, 999.0], [213.076294, 116.0], [285.134186, 118.0], [353.121704, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 447.2359 Da; putative annotation: N/A; putative formula: C25H38NO2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.483000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW13_PLANK_NEG:scan:5521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330078", "EXTRACTSCAN": "8539", "SCANS": "8539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190300000-d5f95813d8b4feba3cac"}, "peaks": [[56.913799, 11.0], [78.2528, 10.0], [78.959297, 25.0], [140.012604, 23.0], [152.996506, 16.0], [196.037704, 107.0], [214.048599, 20.0], [227.171204, 10.0], [227.179901, 15.0], [227.201599, 999.0], [253.216202, 13.0], [265.196014, 10.0], [287.097595, 16.0], [424.172913, 13.0], [424.246796, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 119.9847 Da; putative annotation: N/A; putative formula: C6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:1799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330079", "EXTRACTSCAN": "8540", "SCANS": "8540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0269000000-aad355d39a024f3c67e8"}, "peaks": [[59.0131, 11.0], [81.034103, 12.0], [123.045197, 40.0], [125.024399, 59.0], [137.060806, 32.0], [165.055801, 23.0], [167.035004, 213.0], [167.071304, 69.0], [179.035202, 23.0], [209.045502, 898.0], [221.0457, 15.0], [239.056107, 173.0], [270.988495, 19.0], [283.995911, 16.0], [285.004089, 54.0], [286.011688, 31.0], [298.983185, 188.0], [311.076996, 11.0], [312.999115, 99.0], [314.006714, 261.0], [329.030212, 999.0], [329.087891, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine (delta mass: 129.0429 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:1592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330080", "EXTRACTSCAN": "8541", "SCANS": "8541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2920000000-e4f3b37db56e94438b77"}, "peaks": [[59.012501, 70.0], [66.466202, 34.0], [69.7444, 174.0], [71.4701, 36.0], [73.039398, 99.0], [73.1614, 33.0], [96.7789, 65.0], [107.0364, 331.0], [110.023499, 43.0], [113.024597, 40.0], [122.059799, 999.0], [122.068802, 40.0], [132.093903, 42.0], [152.070602, 482.0], [180.065308, 61.0], [184.323593, 37.0], [206.045197, 55.0], [207.113693, 59.0], [227.669006, 35.0], [237.087799, 89.0], [237.125107, 66.0], [253.454895, 40.0], [281.088104, 81.0], [281.114685, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 282.0004 Da; putative annotation: N/A; putative formula: C8H16N2O-1P2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:11221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330081", "EXTRACTSCAN": "8542", "SCANS": "8542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-6937010000-d0fd1f9ec700ed67d799"}, "peaks": [[51.208801, 84.0], [51.318298, 92.0], [51.5303, 100.0], [51.579899, 87.0], [53.770401, 90.0], [59.0131, 156.0], [59.4543, 101.0], [63.0844, 100.0], [63.412899, 107.0], [64.327599, 107.0], [68.9468, 94.0], [71.013298, 97.0], [83.049797, 343.0], [85.674797, 94.0], [88.207001, 106.0], [112.985603, 210.0], [121.029404, 339.0], [121.862701, 113.0], [122.273697, 112.0], [135.044998, 158.0], [139.197906, 108.0], [144.905396, 98.0], [147.2892, 99.0], [148.791306, 110.0], [151.003799, 136.0], [161.024399, 121.0], [169.014404, 178.0], [177.544205, 104.0], [189.0923, 274.0], [190.038803, 126.0], [190.171204, 111.0], [203.273499, 105.0], [204.819397, 110.0], [205.087097, 278.0], [271.024506, 192.0], [285.040985, 130.0], [300.027313, 999.0], [300.997986, 126.0], [301.032501, 320.0], [311.129486, 258.0], [312.132202, 207.0], [431.970215, 112.0], [500.948608, 146.0], [548.195618, 111.0], [551.367126, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S,4R)-4-[[(2S,3aS,4S)-4-Hydroxy-2-methyl-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-1-methyl-2,4-dihydro-1H-pyrazino[2,1-b]quinazoline-3,6-dione (delta mass: 445.1751 Da; putative annotation: N/A; putative formula: C24H23N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_GA2_01_8199:scan:449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330082", "EXTRACTSCAN": "8543", "SCANS": "8543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0360900000-815c96ce71ee8c148ef3"}, "peaks": [[132.045593, 30.0], [145.040298, 128.0], [160.048599, 18.0], [171.055405, 18.0], [172.052002, 12.0], [184.039795, 11.0], [186.066605, 73.0], [188.082504, 122.0], [198.066803, 23.0], [199.053207, 15.0], [201.065994, 30.0], [211.089005, 15.0], [213.052795, 68.0], [214.061798, 68.0], [225.058899, 29.0], [226.063507, 31.0], [227.069199, 37.0], [240.077698, 92.0], [241.080505, 15.0], [242.093002, 553.0], [243.0961, 31.0], [373.132507, 11.0], [442.151886, 127.0], [443.155914, 51.0], [444.16861, 999.0], [445.171692, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 198.1257 Da; putative annotation: N/A; putative formula: C11H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330083", "EXTRACTSCAN": "8544", "SCANS": "8544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9503000000-9c34b0c209ad466f4704"}, "peaks": [[57.621799, 89.0], [59.013401, 999.0], [71.013199, 847.0], [71.504303, 90.0], [75.0084, 127.0], [80.108299, 98.0], [85.029602, 174.0], [87.008301, 125.0], [89.0242, 550.0], [94.320602, 102.0], [96.959702, 113.0], [97.029404, 122.0], [101.024399, 540.0], [113.024597, 229.0], [119.034897, 187.0], [121.029297, 112.0], [123.008301, 127.0], [139.004303, 128.0], [153.019897, 122.0], [161.046402, 235.0], [164.3591, 108.0], [165.0569, 141.0], [186.722397, 130.0], [208.657898, 131.0], [306.992615, 110.0], [315.656311, 110.0], [331.175415, 447.0], [347.111511, 186.0], [377.174896, 205.0], [377.216614, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Fluxapyroxad (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E4_Bell_pepper:scan:2644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330084", "EXTRACTSCAN": "8545", "SCANS": "8545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3339000000-b0877be83d6d92d849f6"}, "peaks": [[75.999702, 11.0], [91.030403, 394.0], [111.036201, 11.0], [125.097298, 11.0], [131.042496, 264.0], [175.033798, 87.0], [220.038696, 26.0], [248.033997, 356.0], [291.062012, 31.0], [380.082306, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 353.147 Da; putative annotation: N/A; putative formula: C17H23NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B6:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330085", "EXTRACTSCAN": "8546", "SCANS": "8546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9620000000-727701c0cf81e45467d3"}, "peaks": [[50.489201, 115.0], [53.868, 107.0], [59.0131, 464.0], [59.0695, 107.0], [71.013298, 567.0], [74.7547, 120.0], [76.258598, 121.0], [87.522903, 143.0], [89.024101, 999.0], [101.024101, 182.0], [113.0242, 246.0], [125.024399, 279.0], [130.390793, 128.0], [131.035004, 168.0], [149.045395, 206.0], [157.525696, 151.0], [164.361404, 162.0], [165.0914, 168.0], [184.1026, 145.0], [217.951904, 177.0], [233.0672, 177.0], [293.087585, 452.0], [435.834015, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 223.0689 Da; putative annotation: N/A; putative formula: C7H13NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_B2:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330086", "EXTRACTSCAN": "8547", "SCANS": "8547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9481000000-0069fc0254b36393bfa2"}, "peaks": [[59.0131, 205.0], [71.013603, 105.0], [83.049698, 196.0], [84.784698, 93.0], [85.886703, 93.0], [89.0242, 437.0], [92.295303, 106.0], [98.089203, 115.0], [189.092407, 717.0], [243.065506, 104.0], [247.690704, 98.0], [282.966888, 102.0], [295.133514, 999.0], [349.112213, 105.0], [349.919006, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 172.0738 Da; putative annotation: N/A; putative formula: C8H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D2:scan:821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330087", "EXTRACTSCAN": "8548", "SCANS": "8548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-1901100000-67402edbe9b207503696"}, "peaks": [[58.814899, 99.0], [59.013199, 256.0], [68.990196, 80.0], [71.013199, 127.0], [84.616203, 88.0], [85.007599, 181.0], [85.029404, 104.0], [85.065804, 123.0], [101.024498, 146.0], [108.021797, 316.0], [109.029503, 479.0], [112.068001, 96.0], [113.0242, 106.0], [113.060997, 303.0], [115.039902, 212.0], [133.029099, 114.0], [152.011597, 999.0], [153.019302, 593.0], [157.050293, 99.0], [159.102905, 835.0], [163.053207, 143.0], [167.035294, 427.0], [171.102798, 208.0], [177.733597, 95.0], [273.046997, 230.0], [315.073486, 253.0], [327.145599, 211.0], [357.081909, 662.0], [459.185486, 211.0], [487.146088, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 164.2811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000791:scan:2295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330088", "EXTRACTSCAN": "8549", "SCANS": "8549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6649000000-b27aadad800556da1696"}, "peaks": [[59.012501, 467.0], [71.012398, 24.0], [78.957703, 12.0], [89.022903, 138.0], [94.923698, 224.0], [101.023003, 67.0], [113.022797, 55.0], [116.971199, 99.0], [118.9683, 54.0], [119.033699, 78.0], [141.015305, 12.0], [143.034103, 20.0], [161.044098, 63.0], [176.927307, 20.0], [177.091507, 64.0], [178.568207, 10.0], [179.054794, 233.0], [198.975296, 10.0], [212.998596, 22.0], [221.084106, 13.0], [242.175903, 46.0], [255.231995, 37.0], [258.930389, 66.0], [277.218414, 17.0], [279.2323, 40.0], [281.247986, 254.0], [283.974304, 11.0], [284.267303, 10.0], [299.105286, 42.0], [303.232208, 12.0], [341.10849, 999.0], [341.126312, 15.0], [341.203888, 11.0], [341.221893, 45.0], [363.091492, 78.0], [384.397705, 10.0], [407.082397, 15.0], [423.110107, 18.0], [445.092987, 13.0], [445.369202, 55.0], [471.66391, 11.0], [505.498505, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 37.3711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000792:scan:2686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330089", "EXTRACTSCAN": "8550", "SCANS": "8550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1119000000-094e2395bf34a428f9a2"}, "peaks": [[59.0112, 14.0], [59.012901, 80.0], [61.9874, 20.0], [66.1996, 41.0], [71.013, 22.0], [89.023697, 97.0], [90.026802, 18.0], [101.023499, 10.0], [113.023399, 24.0], [114.054398, 37.0], [116.070801, 20.0], [119.033501, 48.0], [121.028, 30.0], [143.034103, 20.0], [161.044403, 34.0], [162.048904, 18.0], [179.055099, 198.0], [180.058304, 76.0], [199.019302, 28.0], [215.032303, 92.0], [216.036194, 109.0], [217.0289, 157.0], [255.233902, 18.0], [256.236694, 33.0], [282.252808, 19.0], [284.267303, 18.0], [303.232086, 39.0], [331.264008, 20.0], [341.108398, 815.0], [342.111511, 999.0], [343.112915, 78.0], [378.089294, 459.0], [378.301788, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 132.041 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-76_NEG:scan:1642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330090", "EXTRACTSCAN": "8551", "SCANS": "8551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900000-426779eed1adf070b52b"}, "peaks": [[187.098907, 10.0], [299.163086, 68.0], [405.174286, 65.0], [423.18689, 305.0], [431.227295, 59.0], [443.204193, 10.0], [460.202606, 32.0], [461.216309, 999.0], [503.230286, 13.0], [547.28833, 16.0], [557.372925, 17.0], [575.262207, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 168.0199 Da; putative annotation: N/A; putative formula: C5H5N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330091", "EXTRACTSCAN": "8552", "SCANS": "8552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0239-3900000000-4cc9eb6359778cfb290b"}, "peaks": [[54.480999, 27.0], [58.900902, 29.0], [59.012402, 160.0], [60.627499, 30.0], [61.572701, 28.0], [64.040497, 30.0], [66.068001, 29.0], [66.825302, 31.0], [68.090202, 31.0], [71.012398, 317.0], [83.049301, 70.0], [85.028297, 373.0], [87.0075, 212.0], [89.023201, 647.0], [99.007599, 38.0], [101.023201, 412.0], [109.028198, 57.0], [109.715202, 31.0], [113.0233, 693.0], [113.034599, 409.0], [124.006203, 880.0], [127.039101, 291.0], [131.033798, 999.0], [140.012802, 35.0], [145.049805, 194.0], [149.044907, 545.0], [156.990906, 35.0], [159.076599, 198.0], [168.192902, 37.0], [171.076706, 329.0], [177.254593, 33.0], [185.056503, 218.0], [210.273407, 33.0], [233.113907, 132.0], [243.099304, 176.0], [247.557907, 33.0], [271.060608, 123.0], [279.402802, 34.0], [317.065308, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 172.0058 Da; putative annotation: N/A; putative formula: C4H4N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G1_4-:scan:5278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330092", "EXTRACTSCAN": "8553", "SCANS": "8553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0609000000-91ab5883652ad3ee1644"}, "peaks": [[63.573799, 17.0], [71.710899, 17.0], [76.470001, 17.0], [78.959297, 49.0], [111.689697, 17.0], [119.050598, 17.0], [170.005096, 19.0], [172.730499, 17.0], [182.991196, 27.0], [183.011505, 539.0], [184.020798, 36.0], [197.028305, 24.0], [325.182892, 999.0], [326.185791, 26.0], [346.138489, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Quinoxalinedione, 6-chloro-1,4-dihydro- (delta mass: 67.9526 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.949000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085025:PPL_Blank_2_neg:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330093", "EXTRACTSCAN": "8554", "SCANS": "8554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-06332aa1eddc019b2a20"}, "peaks": [[127.025803, 16.0], [167.003204, 25.0], [169.018097, 26.0], [194.987503, 999.0], [218.976395, 18.0], [262.949585, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenylosuccinic acid (delta mass: 348.0362 Da; putative annotation: N/A; putative formula: C9H16O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD2-0803-NEG:scan:3387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330094", "EXTRACTSCAN": "8555", "SCANS": "8555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900010-0de9c0e45f5a542c56cc"}, "peaks": [[96.968002, 42.0], [250.065094, 23.0], [266.083893, 23.0], [346.058411, 26.0], [364.104706, 41.0], [444.057098, 30.0], [462.071594, 999.0], [810.093811, 20.0], [810.132629, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 752.5496 Da; putative annotation: N/A; putative formula: C49H72N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1109.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330095", "EXTRACTSCAN": "8556", "SCANS": "8556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0109000000-84d232105cf4a1dfafd2"}, "peaks": [[179.106094, 87.0], [196.077103, 57.0], [197.035706, 61.0], [203.3479, 54.0], [313.218689, 117.0], [339.19809, 172.0], [357.209503, 999.0], [995.504883, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 606.3128 Da; putative annotation: N/A; putative formula: C35H46N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098483_n:scan:2757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330096", "EXTRACTSCAN": "8557", "SCANS": "8557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-7900031000-836f5957094fe24a5c4e"}, "peaks": [[59.012299, 161.0], [66.396896, 83.0], [71.0121, 143.0], [75.007004, 191.0], [77.429199, 99.0], [85.028, 388.0], [91.900803, 251.0], [92.258003, 103.0], [95.012497, 128.0], [99.007301, 224.0], [112.983902, 426.0], [113.022797, 999.0], [121.429497, 105.0], [135.043793, 248.0], [158.940002, 118.0], [175.024002, 203.0], [211.602005, 113.0], [275.03479, 115.0], [382.484406, 120.0], [533.727905, 134.0], [577.37439, 705.0], [645.361023, 309.0], [779.708923, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 145.0123 Da; putative annotation: N/A; putative formula: C3H3N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_83:scan:29622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330097", "EXTRACTSCAN": "8558", "SCANS": "8558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0930000000-9fc37268e561db48b44e"}, "peaks": [[170.028702, 999.0], [173.998199, 628.0], [199.028107, 999.0], [199.1828, 296.0], [214.0168, 355.0], [227.057999, 111.0], [271.045898, 580.0], [271.051086, 126.0], [271.894012, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 382.1894 Da; putative annotation: N/A; putative formula: C22H26N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:2739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330098", "EXTRACTSCAN": "8559", "SCANS": "8559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0932030000-a4ecbd3eb10ea6ad2231"}, "peaks": [[106.005501, 33.0], [109.041397, 51.0], [121.029999, 171.0], [123.007896, 36.0], [127.0513, 476.0], [138.029694, 53.0], [153.055496, 189.0], [167.001602, 26.0], [167.036301, 26.0], [179.045303, 74.0], [181.051407, 76.0], [182.020706, 171.0], [197.045105, 999.0], [207.077393, 354.0], [209.117004, 57.0], [220.103302, 29.0], [224.104294, 30.0], [238.089096, 31.0], [239.085403, 44.0], [264.1008, 254.0], [270.957489, 26.0], [281.06311, 47.0], [283.062805, 31.0], [299.12439, 32.0], [314.216309, 35.0], [315.101288, 42.0], [325.114594, 29.0], [332.101593, 29.0], [335.134491, 308.0], [379.087708, 31.0], [380.935211, 62.0], [381.178101, 106.0], [397.13089, 32.0], [397.168304, 79.0], [401.144104, 32.0], [415.163788, 40.0], [481.182404, 26.0], [489.168701, 27.0], [489.197113, 63.0], [533.057922, 37.0], [533.259583, 27.0], [535.150024, 37.0], [543.092285, 43.0], [561.155273, 28.0], [561.191223, 28.0], [579.095825, 38.0], [579.154175, 202.0], [579.196472, 214.0], [579.251221, 254.0], [579.282715, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 132.0421 Da; putative annotation: N/A; putative formula: C6H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:1128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330099", "EXTRACTSCAN": "8560", "SCANS": "8560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-7902000000-353e5534690909be9e99"}, "peaks": [[55.4342, 62.0], [57.0345, 308.0], [65.003304, 303.0], [65.020897, 65.0], [73.344398, 62.0], [78.959099, 458.0], [81.0345, 150.0], [83.013901, 663.0], [83.2369, 77.0], [83.511803, 72.0], [86.643997, 70.0], [91.459198, 82.0], [96.969704, 131.0], [107.013603, 372.0], [107.7117, 76.0], [124.921097, 67.0], [125.024498, 999.0], [125.039803, 97.0], [136.9245, 77.0], [140.091095, 67.0], [148.4375, 76.0], [151.003693, 882.0], [169.014099, 224.0], [186.178207, 77.0], [186.938995, 83.0], [238.638596, 93.0], [298.603485, 85.0], [301.057587, 749.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305260 Norharman (delta mass: 18.0927 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Glu_0_2_neg:scan:2698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330100", "EXTRACTSCAN": "8561", "SCANS": "8561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ko-0900000000-fd2d8b44d194a1e3f35b"}, "peaks": [[59.302399, 16.0], [71.185204, 23.0], [79.121201, 29.0], [83.099701, 58.0], [85.1353, 15.0], [87.0718, 34.0], [96.157204, 16.0], [97.087303, 103.0], [99.129799, 28.0], [101.130898, 17.0], [103.182999, 17.0], [104.176598, 30.0], [111.129501, 25.0], [112.183899, 13.0], [113.1008, 36.0], [115.026497, 29.0], [123.023499, 51.0], [125.055801, 102.0], [127.054604, 18.0], [128.112595, 24.0], [138.1082, 12.0], [139.0327, 86.0], [140.060196, 355.0], [141.045303, 999.0], [141.937302, 29.0], [148.942703, 13.0], [152.073105, 12.0], [153.055801, 12.0], [155.216202, 11.0], [157.1436, 33.0], [161.244003, 13.0], [162.118896, 13.0], [166.046906, 72.0], [167.051605, 685.0], [168.005798, 24.0], [170.141907, 16.0], [176.340195, 13.0], [185.133301, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 121.0196 Da; putative annotation: N/A; putative formula: C3H7NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CBQ_CY:scan:181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330101", "EXTRACTSCAN": "8562", "SCANS": "8562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1901000000-1dbf1442f0a4867657f2"}, "peaks": [[52.688702, 25.0], [59.012699, 34.0], [71.012901, 53.0], [80.887604, 28.0], [89.0233, 123.0], [101.0233, 44.0], [113.023201, 29.0], [119.034302, 45.0], [120.004303, 18.0], [120.011398, 999.0], [179.055801, 86.0], [194.3172, 29.0], [224.210098, 49.0], [318.928894, 37.0], [341.109009, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_504:scan:2354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330102", "EXTRACTSCAN": "8563", "SCANS": "8563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-2910c8cb42016f45c075"}, "peaks": [[50.376801, 13.0], [54.108501, 13.0], [63.809502, 14.0], [86.024597, 86.0], [100.040497, 199.0], [103.920403, 55.0], [119.392998, 15.0], [122.037399, 31.0], [135.045303, 276.0], [137.023102, 16.0], [137.061493, 18.0], [149.061203, 31.0], [153.673996, 16.0], [161.061005, 20.0], [163.020203, 14.0], [163.064194, 30.0], [167.780304, 16.0], [176.072403, 30.0], [178.087601, 999.0], [222.077499, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of protocatechuic acid - 40.0 eV (delta mass: 107.004 Da; putative annotation: N/A; putative formula: C2H5NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC6_MSMS_100_300:scan:2127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330103", "EXTRACTSCAN": "8564", "SCANS": "8564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-1900000000-17029682666c8079261c"}, "peaks": [[65.002403, 12.0], [79.956802, 196.0], [80.0261, 62.0], [81.033997, 31.0], [89.0392, 29.0], [91.018303, 50.0], [96.959801, 214.0], [107.037598, 127.0], [108.021599, 704.0], [108.045403, 435.0], [109.029404, 695.0], [109.049004, 32.0], [118.030197, 36.0], [134.037292, 45.0], [135.045303, 118.0], [137.060699, 54.0], [152.011505, 474.0], [153.019302, 256.0], [179.034897, 119.0], [180.066498, 138.0], [181.050598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-carboxylic acid CollisionEnergy:102040 (delta mass: 346.1924 Da; putative annotation: N/A; putative formula: C18H27N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330104", "EXTRACTSCAN": "8565", "SCANS": "8565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2770940000-65a16f5638e5466b2a41"}, "peaks": [[59.016399, 86.0], [61.981899, 86.0], [78.924004, 86.0], [80.910301, 73.0], [88.001999, 73.0], [96.964302, 73.0], [100.006104, 73.0], [123.081497, 73.0], [124.079903, 73.0], [139.034698, 73.0], [143.107605, 73.0], [153.014603, 73.0], [160.036896, 257.0], [165.059204, 73.0], [165.887207, 73.0], [166.032104, 73.0], [168.995193, 73.0], [177.009903, 73.0], [179.946396, 73.0], [180.820404, 73.0], [195.003098, 73.0], [205.015793, 73.0], [206.023193, 73.0], [210.073395, 73.0], [211.710297, 73.0], [222.081406, 86.0], [226.118698, 73.0], [227.199905, 73.0], [233.917603, 73.0], [237.018799, 73.0], [255.164902, 73.0], [262.121796, 73.0], [270.056091, 73.0], [270.238586, 73.0], [276.103699, 73.0], [277.101807, 73.0], [280.224396, 73.0], [281.243988, 171.0], [345.088989, 86.0], [444.169495, 86.0], [462.248901, 999.0], [463.119598, 86.0], [471.1203, 86.0], [471.339996, 171.0], [479.303406, 73.0], [488.115692, 86.0], [504.673187, 73.0], [505.949493, 86.0], [506.088593, 171.0], [506.243591, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 88.0172 Da; putative annotation: N/A; putative formula: C4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_II_MSMS:scan:4480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330105", "EXTRACTSCAN": "8566", "SCANS": "8566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-511e313777307e6dcd5a"}, "peaks": [[94.071899, 11.0], [116.051102, 91.0], [128.051193, 12.0], [130.066696, 15.0], [158.061905, 999.0], [246.0784, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 50.0367 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330106", "EXTRACTSCAN": "8567", "SCANS": "8567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-703773d9fdca7b35f42a"}, "peaks": [[55.913101, 69.0], [58.995499, 73.0], [61.195999, 66.0], [65.435699, 65.0], [66.988899, 64.0], [70.578003, 73.0], [71.0131, 102.0], [80.1689, 79.0], [81.034302, 93.0], [86.121597, 81.0], [86.185204, 87.0], [93.034203, 247.0], [99.008598, 90.0], [109.029404, 297.0], [111.045197, 224.0], [113.0242, 96.0], [116.201897, 69.0], [125.0242, 109.0], [125.9683, 68.0], [127.0401, 630.0], [137.024399, 112.0], [137.924393, 73.0], [143.034698, 203.0], [150.915497, 327.0], [153.019302, 240.0], [161.045502, 303.0], [162.1436, 80.0], [168.925995, 208.0], [169.014297, 131.0], [171.0298, 999.0], [172.032501, 133.0], [173.045395, 670.0], [191.293594, 91.0], [193.071396, 83.0], [208.485306, 84.0], [212.915802, 186.0], [231.399704, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carprofen (delta mass: 42.9954 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330107", "EXTRACTSCAN": "8568", "SCANS": "8568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-c126f3c18990b6793ca6"}, "peaks": [[51.132999, 23.0], [56.6087, 29.0], [75.008598, 33.0], [77.025299, 28.0], [124.350899, 28.0], [137.566299, 26.0], [149.343597, 55.0], [165.838104, 28.0], [172.020096, 44.0], [173.023407, 34.0], [173.999207, 73.0], [184.019196, 30.0], [199.030807, 98.0], [200.034103, 197.0], [215.098801, 27.0], [219.948395, 27.0], [227.063004, 42.0], [228.065506, 275.0], [229.041901, 38.0], [230.044495, 93.0], [271.052185, 105.0], [272.055603, 999.0], [290.066406, 198.0], [291.008789, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Succinic semialdehyde (delta mass: 100.0888 Da; putative annotation: N/A; putative formula: C6H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230517_03_HETE_100:scan:845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330108", "EXTRACTSCAN": "8569", "SCANS": "8569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-6900000000-994ed50cd7fe8a0c9ab6"}, "peaks": [[55.018799, 34.0], [57.034401, 573.0], [57.0369, 20.0], [73.029297, 37.0], [83.013702, 58.0], [99.008499, 12.0], [99.081398, 15.0], [99.925598, 11.0], [101.0242, 999.0], [113.097099, 10.0], [139.112701, 30.0], [157.122894, 11.0], [173.4767, 12.0], [201.113907, 11.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 50.4494 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S002:scan:11176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330109", "EXTRACTSCAN": "8570", "SCANS": "8570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0930000000-28999d3b5c3ca31cccd9"}, "peaks": [[121.030403, 106.0], [122.6651, 120.0], [123.045403, 999.0], [124.049896, 81.0], [150.027405, 88.0], [151.039505, 768.0], [152.044098, 119.0], [165.054398, 323.0], [166.064697, 445.0], [167.067993, 62.0], [181.085403, 97.0], [216.126205, 176.0], [217.014008, 71.0], [218.016296, 142.0], [218.996201, 476.0], [219.0793, 142.0], [219.115906, 266.0], [219.129501, 71.0], [219.996201, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 129.0496 Da; putative annotation: N/A; putative formula: C3H7N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF12-11172018-2:scan:465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330110", "EXTRACTSCAN": "8571", "SCANS": "8571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2944161000-d07686da842bbfa30452"}, "peaks": [[78.961899, 146.0], [79.391502, 49.0], [88.718102, 49.0], [96.974098, 49.0], [99.130997, 49.0], [103.5504, 49.0], [109.504601, 49.0], [110.177803, 49.0], [120.968201, 49.0], [127.088097, 49.0], [129.045105, 49.0], [134.041306, 244.0], [136.693802, 49.0], [137.480606, 49.0], [138.992599, 49.0], [146.919693, 49.0], [158.927902, 195.0], [159.749405, 49.0], [161.163803, 49.0], [168.584305, 49.0], [174.435394, 49.0], [174.982101, 97.0], [192.987396, 97.0], [194.451202, 49.0], [195.628204, 49.0], [207.046494, 49.0], [211.016205, 49.0], [214.029007, 49.0], [217.791794, 49.0], [225.669998, 49.0], [235.721207, 49.0], [243.956406, 49.0], [251.219696, 49.0], [254.938599, 49.0], [272.965088, 146.0], [277.63559, 49.0], [280.158112, 49.0], [281.947296, 49.0], [302.767395, 49.0], [305.196594, 49.0], [312.048706, 49.0], [322.088104, 49.0], [323.64801, 49.0], [328.056488, 292.0], [330.646606, 49.0], [346.062195, 97.0], [408.013702, 146.0], [426.021393, 97.0], [540.056091, 999.0], [669.102173, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 440.1892 Da; putative annotation: N/A; putative formula: C18H32O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:1242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330111", "EXTRACTSCAN": "8572", "SCANS": "8572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053b-0901000000-67c5775bcb499d224575"}, "peaks": [[95.013901, 11.0], [123.008797, 163.0], [138.032303, 584.0], [138.038406, 13.0], [138.041901, 11.0], [153.055801, 254.0], [166.998703, 79.0], [182.022095, 612.0], [182.031296, 13.0], [197.045502, 999.0], [197.055893, 19.0], [197.061707, 14.0], [197.066498, 10.0], [202.078796, 61.0], [202.095901, 14.0], [359.098511, 595.0], [439.161194, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 536.1748 Da; putative annotation: N/A; putative formula: C25H33N2O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097163_n:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330112", "EXTRACTSCAN": "8573", "SCANS": "8573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-5901001000-03c20f3b67423b782d19"}, "peaks": [[50.424, 342.0], [59.012402, 516.0], [59.088402, 353.0], [67.313698, 371.0], [71.0121, 515.0], [71.187302, 377.0], [78.039597, 344.0], [89.022903, 856.0], [90.990196, 367.0], [97.027702, 429.0], [100.111504, 385.0], [100.153099, 374.0], [101.022697, 618.0], [104.702301, 371.0], [113.023102, 791.0], [119.033401, 502.0], [123.188698, 381.0], [125.022903, 698.0], [129.447296, 455.0], [131.033707, 943.0], [143.033905, 686.0], [172.873199, 438.0], [191.055298, 999.0], [297.795105, 399.0], [326.535706, 439.0], [369.264587, 515.0], [630.00238, 509.0], [674.815308, 475.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 230.1149 Da; putative annotation: N/A; putative formula: C11H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:5648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330113", "EXTRACTSCAN": "8574", "SCANS": "8574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072i-3920100000-722bcf140a53e5171aa6"}, "peaks": [[55.021801, 16.0], [57.0373, 20.0], [59.016602, 190.0], [59.051498, 31.0], [71.015404, 230.0], [73.030502, 97.0], [83.015503, 36.0], [85.030602, 78.0], [88.750198, 19.0], [89.025597, 611.0], [89.1054, 11.0], [95.014397, 20.0], [97.032501, 13.0], [99.011299, 45.0], [101.024597, 441.0], [101.127998, 12.0], [107.037697, 34.0], [113.024597, 281.0], [115.040703, 13.0], [119.035202, 482.0], [125.0233, 56.0], [127.038696, 13.0], [129.022095, 10.0], [131.034698, 131.0], [143.035507, 103.0], [149.046005, 70.0], [159.030304, 129.0], [160.547501, 15.0], [161.044907, 514.0], [179.055496, 999.0], [180.057907, 21.0], [203.050995, 23.0], [220.368301, 20.0], [221.066696, 538.0], [245.074493, 33.0], [247.115906, 140.0], [251.082108, 14.0], [259.108093, 14.0], [263.0849, 36.0], [281.087799, 54.0], [409.172302, 729.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Val-Leu (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:2841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330114", "EXTRACTSCAN": "8575", "SCANS": "8575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-1952000000-afaa9fadf27bd19e1258"}, "peaks": [[73.039398, 24.0], [74.0233, 25.0], [79.9561, 17.0], [80.963799, 27.0], [88.039101, 11.0], [95.974998, 95.0], [96.958801, 47.0], [96.968201, 14.0], [107.975304, 15.0], [112.039101, 24.0], [114.054703, 27.0], [115.086197, 11.0], [116.070602, 28.0], [125.0709, 11.0], [126.055, 29.0], [127.050201, 34.0], [127.085999, 37.0], [128.034698, 12.0], [129.102402, 26.0], [130.086304, 999.0], [141.065903, 23.0], [143.118195, 48.0], [150.022293, 20.0], [155.081802, 142.0], [169.097702, 14.0], [185.165207, 204.0], [190.0177, 15.0], [199.107895, 33.0], [227.139694, 11.0], [229.156097, 24.0], [235.039795, 14.0], [242.187393, 277.0], [286.177307, 693.0], [330.203613, 396.0], [366.135101, 25.0], [410.161499, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 778.3768 Da; putative annotation: N/A; putative formula: C53H50N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330115", "EXTRACTSCAN": "8576", "SCANS": "8576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9c-5900000000-44d36f06ce53f778644f"}, "peaks": [[71.012497, 214.0], [72.991699, 805.0], [73.028099, 88.0], [75.007301, 104.0], [77.349098, 11.0], [85.023003, 22.0], [85.028099, 372.0], [87.007103, 15.0], [89.017601, 18.0], [89.022903, 213.0], [91.799202, 83.0], [95.012703, 82.0], [99.007202, 43.0], [101.023003, 200.0], [102.995598, 19.0], [103.002296, 316.0], [103.038597, 15.0], [109.028, 16.0], [113.014999, 26.0], [113.023003, 999.0], [114.026299, 19.0], [115.002403, 12.0], [121.749702, 13.0], [129.017899, 47.0], [130.988907, 15.0], [130.997101, 70.0], [131.0336, 133.0], [133.012894, 71.0], [133.027893, 14.0], [135.043793, 156.0], [137.022507, 15.0], [149.007401, 16.0], [151.038498, 14.0], [157.013306, 50.0], [161.023102, 100.0], [162.026794, 18.0], [163.0233, 38.0], [175.024002, 115.0], [175.038101, 25.0], [179.034195, 60.0], [193.016495, 31.0], [193.034393, 699.0], [197.044998, 43.0], [283.862915, 13.0], [285.040588, 67.0], [286.044098, 23.0], [300.553314, 14.0], [588.544312, 15.0], [839.409302, 27.0], [919.618103, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 27.9944 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330116", "EXTRACTSCAN": "8577", "SCANS": "8577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0719000000-9c612bb0100caa9f8bdc"}, "peaks": [[51.176201, 15.0], [53.208302, 14.0], [58.5448, 12.0], [68.9944, 17.0], [75.327599, 14.0], [105.353996, 12.0], [109.028297, 22.0], [123.0438, 54.0], [135.044006, 74.0], [147.044098, 124.0], [147.376495, 14.0], [149.059494, 125.0], [163.075394, 171.0], [165.090897, 510.0], [177.091293, 116.0], [189.090805, 28.0], [191.068802, 22.0], [192.987701, 20.0], [216.988907, 30.0], [230.089493, 15.0], [236.994705, 19.0], [238.821304, 17.0], [254.986099, 66.0], [280.980286, 21.0], [295.133698, 15.0], [298.084686, 16.0], [298.122192, 15.0], [311.092285, 39.0], [313.144196, 999.0], [323.128296, 20.0], [326.115601, 291.0], [341.138092, 91.0], [341.17569, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 632.215 Da; putative annotation: N/A; putative formula: C31H33N6O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330117", "EXTRACTSCAN": "8578", "SCANS": "8578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9800000000-599c69e1c916d2f55254"}, "peaks": [[57.464699, 43.0], [58.026699, 42.0], [59.012402, 464.0], [59.698002, 34.0], [65.279701, 44.0], [65.305397, 49.0], [65.381104, 51.0], [67.909401, 36.0], [71.012497, 575.0], [73.028, 73.0], [74.988098, 37.0], [76.174202, 39.0], [81.876801, 38.0], [85.027901, 192.0], [87.007301, 170.0], [89.023003, 999.0], [91.797501, 80.0], [91.802803, 96.0], [97.028198, 51.0], [99.007401, 94.0], [101.023003, 496.0], [102.035896, 48.0], [113.023102, 545.0], [116.927399, 68.0], [119.033699, 255.0], [120.716103, 41.0], [121.6147, 46.0], [121.676903, 60.0], [121.7425, 48.0], [125.023201, 147.0], [125.803497, 43.0], [131.033798, 154.0], [143.033707, 95.0], [147.022903, 42.0], [147.1315, 41.0], [149.044403, 134.0], [161.044296, 152.0], [179.054596, 263.0], [189.431396, 43.0], [191.055099, 79.0], [193.069794, 61.0], [210.299896, 41.0], [221.066193, 213.0], [229.944702, 44.0], [316.454315, 43.0], [353.107605, 48.0], [588.40033, 52.0], [670.111694, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Hydroxy-3-(2-methoxyphenyl)coumarin (delta mass: 145.9302 Da; putative annotation: N/A; putative formula: C3H-2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:4503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330118", "EXTRACTSCAN": "8579", "SCANS": "8579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-5c7566e2d6c3a636fb79"}, "peaks": [[51.507401, 13.0], [64.830498, 16.0], [66.283897, 15.0], [74.7313, 15.0], [75.643204, 15.0], [87.042198, 14.0], [106.358704, 15.0], [106.430496, 15.0], [117.169197, 13.0], [132.021805, 39.0], [219.440201, 13.0], [223.039993, 80.0], [224.048203, 35.0], [241.752106, 14.0], [251.034607, 75.0], [252.042801, 999.0], [266.948608, 12.0], [267.066315, 322.0], [278.263092, 14.0], [329.989197, 14.0], [362.464203, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 370.1097 Da; putative annotation: N/A; putative formula: C18H26O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330119", "EXTRACTSCAN": "8580", "SCANS": "8580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03n9-2923000000-a4503256cb7ea1b99f1f"}, "peaks": [[77.5271, 16.0], [83.013298, 33.0], [85.029099, 74.0], [87.0084, 78.0], [89.024002, 458.0], [95.013702, 31.0], [97.029404, 37.0], [99.008598, 18.0], [101.0242, 449.0], [113.024399, 597.0], [119.035103, 223.0], [125.024696, 94.0], [129.019302, 21.0], [131.035294, 114.0], [131.801407, 18.0], [143.035507, 210.0], [149.045898, 22.0], [161.0457, 515.0], [161.057999, 30.0], [178.690399, 17.0], [179.056305, 999.0], [203.056595, 25.0], [221.066803, 606.0], [233.066299, 20.0], [241.946899, 19.0], [249.062805, 123.0], [263.076813, 292.0], [323.098297, 312.0], [326.01889, 21.0], [341.109314, 320.0], [383.119904, 743.0], [398.389709, 20.0], [407.122986, 23.0], [443.141693, 104.0], [459.708313, 26.0], [485.150513, 158.0], [545.172607, 148.0], [665.215576, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 133.0528 Da; putative annotation: N/A; putative formula: C8H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330120", "EXTRACTSCAN": "8581", "SCANS": "8581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-9c8e1e59d05c9c4717b2"}, "peaks": [[59.0131, 26.0], [71.013397, 384.0], [73.029099, 110.0], [83.013496, 37.0], [85.029198, 120.0], [87.008904, 14.0], [89.0243, 29.0], [95.013802, 25.0], [97.029297, 16.0], [99.008904, 69.0], [101.024399, 270.0], [113.024498, 237.0], [125.0243, 14.0], [131.037094, 28.0], [143.035004, 58.0], [159.029999, 91.0], [161.0457, 999.0], [175.0401, 13.0], [188.056595, 20.0], [294.183014, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 115.0606 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_13_EMR_04_N-8_PC_Hilic_neg-EMR_04_N-8_PC:scan:1551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330121", "EXTRACTSCAN": "8582", "SCANS": "8582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1419000000-3f4ce57fd90be25f54d1"}, "peaks": [[59.013, 15.0], [89.022797, 146.0], [114.055496, 62.0], [119.033699, 126.0], [161.043701, 74.0], [161.888794, 98.0], [172.957001, 127.0], [179.055099, 142.0], [202.119705, 55.0], [203.099304, 55.0], [232.924805, 59.0], [341.095215, 36.0], [341.11261, 999.0], [395.844299, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 282.0875 Da; putative annotation: N/A; putative formula: C11H23O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330122", "EXTRACTSCAN": "8583", "SCANS": "8583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vi-3900200000-2f817106891110625026"}, "peaks": [[51.208099, 24.0], [54.450298, 31.0], [59.013199, 100.0], [63.613201, 33.0], [65.030098, 28.0], [69.034203, 83.0], [71.013397, 133.0], [72.9925, 93.0], [73.618103, 28.0], [75.008202, 43.0], [75.703003, 30.0], [84.890602, 31.0], [85.029404, 46.0], [87.0084, 232.0], [95.013298, 58.0], [97.029198, 76.0], [99.008499, 117.0], [109.029602, 74.0], [111.008904, 92.0], [113.024597, 181.0], [115.003899, 650.0], [117.648499, 31.0], [123.008301, 38.0], [125.0243, 238.0], [139.003098, 41.0], [140.459305, 33.0], [151.039703, 57.0], [152.182495, 30.0], [161.024506, 52.0], [167.034698, 39.0], [169.013794, 67.0], [175.024796, 999.0], [179.035202, 47.0], [183.030396, 55.0], [207.028793, 52.0], [211.836899, 30.0], [303.110809, 40.0], [361.115509, 63.0], [421.134796, 733.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 72.0566 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330123", "EXTRACTSCAN": "8584", "SCANS": "8584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cei-7900000000-2b4acf59ec82fb849858"}, "peaks": [[51.242802, 24.0], [57.030399, 39.0], [57.033298, 933.0], [63.773399, 30.0], [66.030098, 59.0], [66.0336, 999.0], [68.012901, 27.0], [69.033203, 36.0], [73.027603, 32.0], [73.973801, 26.0], [91.802101, 30.0], [97.028198, 163.0], [98.716003, 26.0], [101.818298, 28.0], [108.044197, 199.0], [110.0233, 366.0], [120.044098, 47.0], [122.059799, 94.0], [136.040298, 36.0], [138.018799, 247.0], [138.054703, 371.0], [138.0634, 111.0], [161.249695, 29.0], [163.998093, 210.0], [164.070602, 130.0], [180.012695, 30.0], [181.992203, 39.0], [182.008896, 103.0], [182.044693, 64.0], [182.080902, 673.0], [182.116592, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 136.0162 Da; putative annotation: Phloroglucinocarboxaldehyde; putative formula: C7H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C8_Hand_swab_Apple_Apple2:scan:1654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330124", "EXTRACTSCAN": "8585", "SCANS": "8585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-3056efb08cea035d9742"}, "peaks": [[83.013603, 59.0], [107.013702, 13.0], [109.029503, 31.0], [125.0243, 38.0], [151.003998, 93.0], [153.019806, 999.0], [204.990097, 19.0], [215.128098, 29.0], [228.990005, 14.0], [248.996201, 11.0], [289.072388, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 398.1568 Da; putative annotation: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol; putative formula: C19H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:9992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330125", "EXTRACTSCAN": "8586", "SCANS": "8586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-8920000000-734e9ebd313a051f49ed"}, "peaks": [[53.126099, 70.0], [57.217602, 66.0], [59.013199, 460.0], [60.206299, 72.0], [60.931801, 66.0], [66.6604, 68.0], [71.013298, 517.0], [75.008598, 97.0], [89.024101, 999.0], [91.912804, 171.0], [101.0242, 228.0], [101.0606, 673.0], [102.033897, 82.0], [112.985703, 124.0], [113.0242, 139.0], [119.034798, 124.0], [125.024399, 281.0], [128.171494, 71.0], [131.035095, 196.0], [146.961105, 92.0], [149.045395, 213.0], [169.014206, 241.0], [172.220398, 90.0], [180.566101, 90.0], [227.358704, 89.0], [229.164505, 80.0], [230.876099, 81.0], [293.087708, 359.0], [299.275208, 93.0], [329.118408, 95.0], [381.52359, 85.0], [388.853912, 90.0], [411.780212, 106.0], [460.344696, 81.0], [541.316711, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 232.132 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:7645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330126", "EXTRACTSCAN": "8587", "SCANS": "8587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9771000000-bbd2f0ac8e2370e33fd2"}, "peaks": [[58.024399, 92.0], [59.012798, 469.0], [61.987301, 321.0], [71.012802, 313.0], [85.028198, 113.0], [89.023598, 440.0], [91.028999, 98.0], [101.023399, 139.0], [101.237396, 90.0], [110.356003, 83.0], [113.023201, 128.0], [118.630096, 81.0], [130.086395, 105.0], [131.033905, 114.0], [131.895706, 87.0], [149.044693, 96.0], [163.060593, 480.0], [167.9935, 83.0], [180.544296, 89.0], [203.067596, 117.0], [214.837997, 102.0], [221.650894, 115.0], [221.672607, 97.0], [231.068207, 107.0], [249.134506, 999.0], [381.185394, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 262.1418 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:8192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330127", "EXTRACTSCAN": "8588", "SCANS": "8588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg2-8932000000-f016544b5e0c07543e28"}, "peaks": [[51.199699, 96.0], [51.5397, 98.0], [54.944801, 114.0], [55.2332, 101.0], [59.013199, 753.0], [60.3535, 119.0], [66.012604, 116.0], [71.013298, 818.0], [74.501801, 106.0], [79.859398, 108.0], [85.029099, 262.0], [89.024101, 808.0], [99.756798, 121.0], [101.0243, 954.0], [102.060699, 124.0], [102.326202, 133.0], [109.029404, 168.0], [112.040001, 142.0], [112.985603, 137.0], [113.024498, 286.0], [119.035301, 288.0], [124.57, 110.0], [129.265305, 158.0], [133.065994, 176.0], [139.076599, 125.0], [161.045502, 344.0], [163.215103, 121.0], [166.9991, 117.0], [169.014404, 180.0], [169.454193, 118.0], [174.956604, 268.0], [204.728806, 136.0], [210.537994, 129.0], [249.134399, 999.0], [269.440308, 136.0], [286.64801, 133.0], [295.937592, 141.0], [300.999695, 249.0], [363.575714, 139.0], [395.191315, 348.0], [396.194611, 185.0], [441.175903, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine61_Top10_NEG:scan:3317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330128", "EXTRACTSCAN": "8589", "SCANS": "8589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-8a7e98b2de1bca7915b9"}, "peaks": [[59.013302, 10.0], [67.163803, 11.0], [71.013, 16.0], [71.013496, 20.0], [71.014099, 17.0], [72.990997, 12.0], [72.9916, 42.0], [72.992203, 76.0], [72.992798, 105.0], [72.993301, 88.0], [72.993896, 52.0], [72.994499, 18.0], [75.005997, 16.0], [75.006599, 46.0], [75.007202, 144.0], [75.007797, 273.0], [75.0084, 400.0], [75.009003, 365.0], [75.009697, 224.0], [75.0103, 93.0], [75.010902, 20.0], [89.024101, 15.0], [89.024902, 15.0], [89.025703, 11.0], [104.751602, 10.0], [117.017601, 27.0], [117.018799, 43.0], [117.019997, 47.0], [117.021202, 31.0], [117.0224, 15.0], [135.021301, 13.0], [135.022797, 15.0], [135.0242, 44.0], [135.025696, 163.0], [135.027206, 468.0], [135.028702, 794.0], [135.030197, 999.0], [135.031693, 753.0], [135.033203, 431.0], [135.034698, 139.0], [135.036102, 38.0], [135.037598, 14.0], [164.057602, 11.0], [164.059494, 12.0], [168.075699, 10.0], [168.077805, 12.0], [222.009796, 11.0], [222.013, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 111.0319 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:1764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330129", "EXTRACTSCAN": "8590", "SCANS": "8590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-60ccd94b9d325c1eac2e"}, "peaks": [[50.733101, 69.0], [59.0135, 123.0], [68.591301, 67.0], [71.013603, 90.0], [80.082199, 97.0], [85.029404, 360.0], [95.013603, 114.0], [103.0037, 132.0], [109.5765, 93.0], [109.977097, 77.0], [110.024803, 511.0], [111.391701, 89.0], [113.0243, 999.0], [115.003304, 99.0], [117.803703, 79.0], [122.515602, 83.0], [141.969803, 82.0], [175.024902, 117.0], [199.054901, 143.0], [218.104797, 85.0], [263.333099, 78.0], [269.108704, 88.0], [286.059814, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Gly-Phe (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330130", "EXTRACTSCAN": "8591", "SCANS": "8591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1859000000-f849636e2624233bd86b"}, "peaks": [[65.725304, 18.0], [68.069397, 17.0], [72.008598, 20.0], [73.040497, 39.0], [85.4487, 17.0], [92.0616, 22.0], [95.2882, 19.0], [101.035797, 25.0], [111.019096, 36.0], [112.324898, 19.0], [128.046494, 158.0], [142.990906, 26.0], [146.060898, 35.0], [147.045197, 74.0], [164.071594, 605.0], [164.084793, 38.0], [168.023605, 26.0], [192.066803, 83.0], [203.082596, 216.0], [220.1091, 389.0], [232.108505, 107.0], [250.124802, 44.0], [307.1474, 43.0], [313.600098, 24.0], [321.278992, 21.0], [324.171204, 101.0], [338.127411, 31.0], [368.161713, 999.0], [412.106689, 50.0], [412.187286, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 263.1511 Da; putative annotation: N/A; putative formula: C9H22N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330131", "EXTRACTSCAN": "8592", "SCANS": "8592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4940600000-519f3cf4715cea3c2857"}, "peaks": [[50.245998, 14.0], [54.248699, 17.0], [59.013599, 115.0], [71.013496, 49.0], [73.029503, 21.0], [75.008698, 103.0], [85.029297, 221.0], [87.008301, 35.0], [95.013496, 50.0], [99.009003, 99.0], [103.003502, 86.0], [113.012497, 21.0], [113.024399, 874.0], [113.031197, 15.0], [113.032402, 23.0], [117.019096, 58.0], [129.018906, 62.0], [153.910202, 20.0], [157.014008, 36.0], [175.024902, 207.0], [187.007004, 42.0], [225.218704, 25.0], [262.144806, 633.0], [328.85611, 22.0], [438.177002, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 216.0255 Da; putative annotation: N/A; putative formula: C5N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:12584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330132", "EXTRACTSCAN": "8593", "SCANS": "8593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6900100000-ff59557845249d134d93"}, "peaks": [[40.466301, 52.0], [41.478901, 53.0], [52.893101, 52.0], [59.014198, 232.0], [62.242199, 61.0], [71.014, 84.0], [72.993301, 254.0], [73.029701, 105.0], [85.029602, 141.0], [87.293602, 54.0], [89.024399, 94.0], [101.024696, 137.0], [103.004097, 138.0], [113.024696, 310.0], [131.0354, 105.0], [133.014801, 53.0], [193.035599, 999.0], [242.103806, 47.0], [274.576202, 54.0], [409.064606, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00340 PS 40:6 (delta mass: 341.8109 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1176.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330133", "EXTRACTSCAN": "8594", "SCANS": "8594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l2-0253800920-ff5dc0d410bbc742e6e6"}, "peaks": [[84.989098, 48.0], [152.9944, 157.0], [179.054703, 13.0], [205.159195, 16.0], [253.2173, 10.0], [255.232101, 95.0], [256.236908, 17.0], [279.232208, 20.0], [281.248108, 186.0], [282.252686, 31.0], [283.242615, 62.0], [283.263, 295.0], [284.246704, 15.0], [284.267303, 11.0], [303.2323, 137.0], [304.236511, 37.0], [305.247986, 12.0], [327.232391, 244.0], [328.236694, 28.0], [331.264099, 16.0], [341.108704, 48.0], [417.240692, 48.0], [418.2453, 18.0], [419.256714, 697.0], [435.252411, 10.0], [437.266296, 232.0], [439.224396, 18.0], [463.224091, 121.0], [480.311707, 12.0], [481.237488, 21.0], [715.575378, 41.0], [716.583923, 15.0], [739.43927, 14.0], [744.559998, 30.0], [745.486511, 18.0], [746.48053, 24.0], [747.49823, 999.0], [748.507324, 12.0], [750.541077, 11.0], [751.548828, 29.0], [772.581116, 14.0], [774.542419, 15.0], [775.547607, 21.0], [832.507019, 15.0], [833.510498, 51.0], [834.526917, 268.0], [957.606323, 50.0], [1175.767578, 126.0], [1176.777832, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 434.1544 Da; putative annotation: N/A; putative formula: C22H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330134", "EXTRACTSCAN": "8595", "SCANS": "8595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3920000000-80fe9493fcbd8de3aa19"}, "peaks": [[59.012901, 186.0], [62.124001, 78.0], [71.012802, 147.0], [89.023499, 200.0], [101.023399, 135.0], [113.023399, 146.0], [128.034195, 999.0], [129.0383, 80.0], [131.033905, 223.0], [168.573395, 79.0], [206.304596, 70.0], [220.489899, 144.0], [239.067001, 194.0], [306.192413, 96.0], [403.173615, 134.0], [583.23468, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methylbutyl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 43.0054 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A9:scan:774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330135", "EXTRACTSCAN": "8596", "SCANS": "8596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h32-5942000000-cbdb76193dcdbb95cc51"}, "peaks": [[50.173599, 37.0], [53.281502, 34.0], [56.8983, 36.0], [59.013199, 141.0], [59.721401, 34.0], [60.7897, 42.0], [69.943901, 34.0], [71.013397, 347.0], [73.028999, 194.0], [76.596603, 43.0], [83.013603, 48.0], [85.029099, 147.0], [89.024101, 120.0], [99.008797, 57.0], [101.024399, 555.0], [113.024597, 269.0], [125.097298, 182.0], [126.100998, 104.0], [131.035202, 134.0], [159.029907, 103.0], [161.0457, 316.0], [169.087708, 122.0], [170.090698, 56.0], [176.215195, 48.0], [187.097595, 166.0], [188.101593, 130.0], [229.8638, 44.0], [239.054199, 44.0], [249.134293, 999.0], [261.650085, 46.0], [381.175507, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 48.0152 Da; putative annotation: N/A; putative formula: C3N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F10:scan:943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330136", "EXTRACTSCAN": "8597", "SCANS": "8597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-4903000000-d8e085f2c0d6d25ad82e"}, "peaks": [[59.013199, 889.0], [71.013199, 558.0], [78.409203, 150.0], [83.049797, 637.0], [89.024101, 929.0], [91.917297, 231.0], [101.0243, 226.0], [104.1464, 149.0], [112.173302, 169.0], [113.024597, 232.0], [119.034897, 296.0], [125.097397, 396.0], [128.076996, 173.0], [137.096802, 181.0], [145.051102, 637.0], [150.032196, 290.0], [159.066605, 237.0], [161.046402, 213.0], [165.056107, 695.0], [171.103195, 350.0], [175.976898, 164.0], [178.026794, 188.0], [179.0569, 216.0], [187.0979, 615.0], [193.0513, 489.0], [195.066605, 999.0], [233.374496, 210.0], [242.979294, 167.0], [314.078888, 221.0], [329.104187, 549.0], [341.103485, 602.0], [359.116913, 428.0], [371.115387, 456.0], [389.126892, 321.0], [389.176208, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 400.1377 Da; putative annotation: N/A; putative formula: C19H28O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330137", "EXTRACTSCAN": "8598", "SCANS": "8598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iti-5920100000-37e8547d42b96f6fd42f"}, "peaks": [[52.070301, 153.0], [59.012798, 664.0], [71.012901, 708.0], [73.028503, 191.0], [85.028397, 169.0], [89.023499, 701.0], [92.202698, 150.0], [101.023598, 764.0], [113.0233, 340.0], [119.033997, 263.0], [121.775597, 160.0], [122.068604, 161.0], [125.023499, 223.0], [127.050003, 169.0], [128.034393, 807.0], [145.020401, 140.0], [145.049698, 226.0], [151.0392, 157.0], [159.029007, 181.0], [161.044907, 999.0], [163.973206, 171.0], [202.8461, 153.0], [220.627502, 164.0], [221.066193, 377.0], [236.659393, 155.0], [240.850098, 174.0], [247.0811, 242.0], [271.080902, 258.0], [367.123688, 204.0], [410.045898, 178.0], [417.139801, 385.0], [579.191528, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 402.1882 Da; putative annotation: N/A; putative formula: C24H26N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:11650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330138", "EXTRACTSCAN": "8599", "SCANS": "8599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5976001000-d390fa79df405b6c5f30"}, "peaks": [[55.971901, 95.0], [56.2048, 76.0], [57.5532, 75.0], [58.496498, 69.0], [63.466, 83.0], [63.696301, 99.0], [68.638901, 74.0], [72.888496, 68.0], [73.360298, 103.0], [77.758499, 75.0], [83.049896, 199.0], [83.735802, 76.0], [84.062599, 89.0], [91.913002, 125.0], [109.029404, 103.0], [112.926201, 88.0], [112.985603, 146.0], [121.029503, 324.0], [147.0448, 124.0], [163.326508, 89.0], [168.242294, 87.0], [169.014404, 101.0], [171.577606, 76.0], [172.045898, 99.0], [179.071198, 159.0], [189.571198, 87.0], [195.138794, 635.0], [205.086807, 834.0], [206.091003, 131.0], [217.183701, 94.0], [222.234406, 90.0], [239.128403, 485.0], [266.188385, 99.0], [319.9198, 95.0], [327.123505, 999.0], [328.127502, 255.0], [386.778198, 107.0], [386.805786, 87.0], [430.666687, 95.0], [532.948608, 90.0], [624.156128, 95.0], [638.021484, 102.0], [684.410217, 95.0], [721.210083, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Darendoside A (delta mass: 864.3649 Da; putative annotation: N/A; putative formula: C61H54OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1295.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8402:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330139", "EXTRACTSCAN": "8600", "SCANS": "8600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0300900000-886e676ba351933ba4b3"}, "peaks": [[89.024696, 19.0], [99.008301, 31.0], [101.022003, 21.0], [113.0243, 60.0], [119.035698, 39.0], [119.050697, 44.0], [131.032501, 15.0], [137.061493, 10.0], [149.045105, 75.0], [161.044006, 58.0], [191.054901, 137.0], [233.068497, 20.0], [299.111206, 54.0], [431.155914, 999.0], [432.160889, 132.0], [433.164795, 20.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 43.9908 Da; putative annotation: N/A; putative formula: CO2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330140", "EXTRACTSCAN": "8601", "SCANS": "8601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-8940000000-5b8ae50f1877d750b40e"}, "peaks": [[51.8871, 53.0], [53.2379, 59.0], [59.013599, 214.0], [71.013901, 417.0], [73.029404, 133.0], [73.121803, 71.0], [75.008598, 242.0], [78.447197, 73.0], [79.980904, 245.0], [83.014397, 70.0], [85.029297, 170.0], [89.024002, 114.0], [90.377296, 81.0], [92.063202, 100.0], [99.008698, 278.0], [101.0242, 416.0], [111.008499, 91.0], [113.024597, 107.0], [129.019302, 751.0], [131.034302, 95.0], [139.051407, 148.0], [148.954498, 136.0], [157.062195, 98.0], [159.030106, 304.0], [177.040207, 339.0], [194.431702, 72.0], [203.144104, 74.0], [216.707001, 73.0], [221.026093, 999.0], [221.067505, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 72.9986 Da; putative annotation: N/A; putative formula: C2H3NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330141", "EXTRACTSCAN": "8602", "SCANS": "8602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-5910000000-07b76ca85fb5f1cd8533"}, "peaks": [[52.4641, 21.0], [61.6717, 18.0], [68.795898, 19.0], [69.542, 23.0], [70.029503, 21.0], [70.313797, 23.0], [70.969498, 23.0], [74.990402, 21.0], [74.996101, 26.0], [78.238701, 20.0], [78.8274, 23.0], [86.990898, 999.0], [92.060699, 38.0], [92.065804, 55.0], [113.607903, 26.0], [124.0765, 49.0], [138.056, 556.0], [139.014893, 57.0], [156.049393, 27.0], [165.0672, 48.0], [168.066406, 972.0], [170.028397, 234.0], [196.364197, 28.0], [200.0383, 246.0], [209.093307, 64.0], [233.426895, 25.0], [241.0448, 39.0], [241.065506, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 242.0794 Da; putative annotation: N/A; putative formula: C11H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S5p:scan:841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330142", "EXTRACTSCAN": "8603", "SCANS": "8603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4904000000-92c573599af7610883cb"}, "peaks": [[58.004601, 15.0], [59.009399, 18.0], [59.012402, 489.0], [59.473202, 13.0], [69.422699, 30.0], [70.066101, 13.0], [71.012299, 371.0], [85.028, 24.0], [87.007202, 66.0], [88.266998, 17.0], [89.018799, 13.0], [89.022903, 726.0], [89.049599, 14.0], [93.765297, 16.0], [95.855003, 13.0], [96.958504, 18.0], [101.023003, 273.0], [113.023003, 237.0], [115.406799, 14.0], [119.0336, 373.0], [126.569901, 14.0], [131.033707, 31.0], [143.034103, 128.0], [145.028397, 198.0], [146.0354, 17.0], [147.044098, 35.0], [149.044495, 24.0], [161.0233, 110.0], [161.044296, 203.0], [162.031204, 222.0], [164.046799, 17.0], [165.054398, 211.0], [174.496307, 16.0], [177.054993, 267.0], [179.042404, 14.0], [179.055206, 999.0], [180.059296, 24.0], [195.065704, 241.0], [327.108612, 143.0], [357.118988, 994.0], [358.123596, 77.0], [375.1297, 686.0], [375.174103, 32.0], [376.133789, 71.0], [421.139587, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 356.183 Da; putative annotation: N/A; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:10823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330143", "EXTRACTSCAN": "8604", "SCANS": "8604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4903000000-7aff4ee81794e31ceab3"}, "peaks": [[52.946999, 78.0], [59.0131, 318.0], [60.4851, 86.0], [70.4021, 95.0], [71.013199, 495.0], [74.976303, 94.0], [84.530098, 104.0], [85.029198, 224.0], [86.199799, 96.0], [86.788399, 97.0], [89.024002, 476.0], [96.140503, 106.0], [101.024101, 476.0], [113.0243, 374.0], [113.611298, 102.0], [115.001999, 99.0], [116.692497, 111.0], [117.124397, 94.0], [125.0242, 272.0], [125.9198, 102.0], [131.034897, 601.0], [134.204895, 117.0], [135.070999, 127.0], [135.149902, 101.0], [138.890198, 105.0], [141.288895, 109.0], [141.979507, 96.0], [161.045395, 645.0], [168.947205, 116.0], [169.014404, 403.0], [177.328796, 105.0], [231.067703, 109.0], [231.4198, 108.0], [293.085907, 122.0], [327.180786, 999.0], [328.184601, 212.0], [329.030304, 306.0], [332.88501, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 76.0427 Da; putative annotation: N/A; putative formula: C5H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_85NEG:scan:5301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330144", "EXTRACTSCAN": "8605", "SCANS": "8605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000w-2910000000-09769deda2b96788161f"}, "peaks": [[61.988499, 13.0], [79.957703, 40.0], [93.046501, 455.0], [119.0466, 19.0], [119.051201, 332.0], [123.009499, 26.0], [128.051498, 25.0], [131.038696, 541.0], [144.046707, 125.0], [146.062302, 999.0], [175.595398, 10.0], [178.125504, 15.0], [181.089005, 13.0], [184.878006, 20.0], [185.885696, 13.0], [204.104401, 10.0], [218.529205, 24.0], [219.847305, 145.0], [220.666397, 11.0], [266.019592, 20.0], [266.09549, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 254.099 Da; putative annotation: N/A; putative formula: C14H14N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_9_T10_NEG:scan:4990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330145", "EXTRACTSCAN": "8606", "SCANS": "8606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-6900000000-96474d9d90bd12d88bc3"}, "peaks": [[59.013302, 18.0], [59.013699, 17.0], [71.012299, 42.0], [71.012802, 73.0], [71.013397, 96.0], [71.014, 74.0], [71.014603, 42.0], [72.991402, 18.0], [72.991997, 45.0], [72.992599, 62.0], [72.993202, 51.0], [72.993797, 29.0], [75.005798, 20.0], [75.006401, 60.0], [75.007004, 203.0], [75.007599, 408.0], [75.008202, 622.0], [75.008797, 604.0], [75.009499, 382.0], [75.010101, 175.0], [75.010696, 43.0], [85.028397, 23.0], [85.029198, 28.0], [85.0299, 25.0], [87.0075, 38.0], [87.008301, 58.0], [87.009102, 55.0], [87.009804, 33.0], [99.008003, 23.0], [99.009003, 25.0], [99.009903, 18.0], [129.015198, 21.0], [129.016602, 71.0], [129.018005, 128.0], [129.019394, 172.0], [129.020706, 138.0], [129.022095, 80.0], [129.023499, 26.0], [159.029694, 20.0], [159.031601, 17.0], [195.040802, 40.0], [195.043396, 149.0], [195.045898, 451.0], [195.048492, 774.0], [195.051102, 999.0], [195.053696, 770.0], [195.056305, 448.0], [195.058899, 145.0], [195.061401, 38.0], [341.727295, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 491.4725 Da; putative annotation: N/A; putative formula: C32H61NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.529000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330146", "EXTRACTSCAN": "8607", "SCANS": "8607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9530032000-d06f1fbafa356674a15a"}, "peaks": [[55.019001, 18.0], [59.014, 999.0], [71.011597, 21.0], [71.014, 416.0], [73.029503, 34.0], [79.957397, 18.0], [83.013901, 33.0], [85.029701, 76.0], [87.008797, 15.0], [89.024597, 500.0], [95.014, 21.0], [100.040703, 97.0], [100.933701, 36.0], [101.024696, 379.0], [112.040604, 22.0], [113.024803, 166.0], [119.035301, 304.0], [127.001602, 14.0], [130.944107, 18.0], [131.035294, 25.0], [141.016998, 27.0], [142.0513, 19.0], [143.034897, 41.0], [161.045502, 39.0], [179.056503, 94.0], [202.072098, 25.0], [209.191696, 76.0], [225.221405, 14.0], [226.217804, 29.0], [227.165604, 17.0], [227.202194, 76.0], [237.222, 24.0], [252.233994, 319.0], [268.229401, 59.0], [268.245209, 13.0], [268.264496, 70.0], [282.243591, 27.0], [310.275085, 47.0], [348.326996, 39.0], [401.316589, 14.0], [460.453003, 97.0], [476.446014, 47.0], [479.165192, 15.0], [508.474792, 715.0], [562.518677, 26.0], [588.429199, 74.0], [610.54303, 102.0], [670.352173, 15.0], [670.431702, 31.0], [670.523071, 568.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 157.9987 Da; putative annotation: N/A; putative formula: C3H3N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6G:scan:3315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330147", "EXTRACTSCAN": "8608", "SCANS": "8608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1609000000-5bcf6d563f01e56fabe4"}, "peaks": [[64.009102, 32.0], [89.024002, 199.0], [101.023903, 86.0], [113.024101, 44.0], [119.034203, 79.0], [131.034393, 38.0], [138.812698, 39.0], [156.990097, 111.0], [173.4608, 130.0], [179.055405, 154.0], [195.123093, 32.0], [272.842896, 39.0], [341.108307, 999.0], [380.101898, 41.0], [405.890991, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 182.1287 Da; putative annotation: N/A; putative formula: C7H14N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:8134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330148", "EXTRACTSCAN": "8609", "SCANS": "8609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8849000000-6b20d2ffa274a2f5190f"}, "peaks": [[57.0331, 35.0], [59.012402, 654.0], [71.012299, 332.0], [72.991798, 22.0], [74.023102, 90.0], [75.007103, 46.0], [78.957397, 26.0], [79.955704, 21.0], [83.380302, 24.0], [85.027802, 90.0], [89.022797, 355.0], [99.006798, 23.0], [101.022697, 234.0], [113.022697, 179.0], [113.904198, 25.0], [115.0382, 71.0], [115.074402, 27.0], [119.033302, 149.0], [120.011002, 24.0], [121.027901, 238.0], [133.519608, 24.0], [135.910599, 21.0], [137.405807, 24.0], [139.081894, 23.0], [141.015198, 43.0], [165.938293, 21.0], [171.100403, 50.0], [174.990402, 46.0], [181.083405, 23.0], [181.121307, 285.0], [187.094498, 28.0], [197.042496, 30.0], [197.078201, 30.0], [198.111893, 150.0], [199.132095, 44.0], [201.111404, 64.0], [202.985504, 56.0], [217.0009, 117.0], [221.078003, 118.0], [223.526398, 40.0], [273.169006, 47.0], [279.014893, 283.0], [279.229889, 118.0], [280.019409, 23.0], [280.114594, 32.0], [317.138092, 25.0], [343.210907, 52.0], [360.974609, 23.0], [361.183502, 738.0], [361.221497, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 148.8216 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.846000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:5796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330149", "EXTRACTSCAN": "8610", "SCANS": "8610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-b0666ad74bc7f9b1b3b3"}, "peaks": [[55.017399, 12.0], [57.0331, 48.0], [59.012299, 249.0], [60.015598, 33.0], [68.996498, 10.0], [71.012299, 84.0], [72.015602, 12.0], [72.991402, 20.0], [73.028, 18.0], [74.962601, 19.0], [75.007202, 128.0], [76.010498, 15.0], [85.027901, 455.0], [86.031197, 113.0], [87.007103, 54.0], [88.0103, 14.0], [89.022499, 31.0], [95.012199, 172.0], [96.015503, 56.0], [99.007103, 160.0], [100.010399, 51.0], [103.001999, 89.0], [104.005203, 18.0], [110.939201, 465.0], [111.942703, 68.0], [112.936203, 133.0], [113.022598, 999.0], [114.026001, 373.0], [115.001999, 31.0], [117.017601, 73.0], [118.021103, 22.0], [129.017593, 49.0], [130.020599, 17.0], [157.012497, 27.0], [158.016205, 14.0], [175.022903, 274.0], [176.026199, 133.0], [286.970886, 112.0], [287.974091, 166.0], [288.96701, 54.0], [322.946686, 73.0], [323.951385, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 400.1512 Da; putative annotation: N/A; putative formula: C16H25N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098439_n:scan:993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330150", "EXTRACTSCAN": "8611", "SCANS": "8611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9432000000-581f92e386a4e3eb0ee8"}, "peaks": [[50.0849, 28.0], [50.8964, 25.0], [55.736, 26.0], [59.012299, 854.0], [64.519997, 27.0], [64.785797, 28.0], [71.012299, 790.0], [85.027802, 94.0], [87.007004, 56.0], [88.557701, 30.0], [89.022903, 970.0], [98.479301, 36.0], [99.043701, 35.0], [101.022797, 170.0], [113.022903, 149.0], [117.054298, 34.0], [119.034103, 63.0], [122.0233, 244.0], [130.586807, 37.0], [131.0336, 61.0], [144.044098, 38.0], [149.043793, 48.0], [151.038696, 42.0], [159.101593, 75.0], [171.065598, 57.0], [175.096405, 139.0], [185.087601, 36.0], [194.057297, 172.0], [197.082703, 39.0], [209.0811, 999.0], [265.567688, 30.0], [266.144012, 33.0], [267.740692, 30.0], [339.087311, 128.0], [354.111786, 132.0], [369.136292, 159.0], [384.121094, 46.0], [399.144806, 283.0], [403.7435, 39.0], [425.189606, 41.0], [531.421387, 35.0], [549.196228, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 268.0782 Da; putative annotation: N/A; putative formula: C13H18O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_26:scan:5478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330151", "EXTRACTSCAN": "8612", "SCANS": "8612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2920000000-0be4a7c7b45d5d2d0261"}, "peaks": [[59.012901, 95.0], [71.012703, 101.0], [72.991997, 168.0], [74.023598, 41.0], [75.007401, 40.0], [85.028503, 78.0], [89.023399, 115.0], [95.013, 23.0], [96.007896, 46.0], [101.023399, 95.0], [103.002701, 126.0], [104.034203, 42.0], [112.984703, 60.0], [113.0233, 363.0], [113.033096, 38.0], [116.927399, 53.0], [118.4412, 24.0], [127.050201, 25.0], [128.033997, 113.0], [129.018005, 39.0], [131.033997, 102.0], [131.044403, 34.0], [133.013199, 47.0], [141.065201, 27.0], [153.065994, 48.0], [154.012695, 38.0], [163.023499, 26.0], [165.039902, 33.0], [175.023499, 33.0], [179.054794, 26.0], [185.056198, 52.0], [193.034302, 999.0], [193.067993, 43.0], [194.037094, 38.0], [215.0672, 68.0], [223.108398, 61.0], [226.119904, 25.0], [227.1026, 30.0], [266.150391, 50.0], [267.071289, 251.0], [267.099915, 46.0], [268.07431, 26.0], [298.140686, 41.0], [311.123993, 76.0], [328.150513, 67.0], [373.138489, 37.0], [425.166199, 48.0], [426.156311, 32.0], [442.195587, 33.0], [443.17749, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 420.2508 Da; putative annotation: N/A; putative formula: C24H36O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_1:scan:3159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330152", "EXTRACTSCAN": "8613", "SCANS": "8613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-5902220000-45426bae1594ab5e93d9"}, "peaks": [[57.033501, 17.0], [59.012699, 114.0], [68.994598, 23.0], [71.012802, 139.0], [72.991997, 35.0], [73.028198, 13.0], [75.007599, 114.0], [85.028297, 372.0], [87.007599, 83.0], [89.023201, 44.0], [95.012703, 120.0], [99.007599, 172.0], [103.002502, 92.0], [112.984398, 76.0], [113.0233, 999.0], [114.026703, 22.0], [115.002602, 53.0], [117.018204, 84.0], [129.018097, 66.0], [135.044296, 36.0], [139.002502, 20.0], [151.039001, 21.0], [152.046906, 20.0], [157.013, 39.0], [167.033905, 63.0], [175.023697, 357.0], [176.027802, 14.0], [182.057602, 59.0], [204.078201, 32.0], [221.080994, 51.0], [224.068604, 15.0], [309.278687, 101.0], [310.283295, 26.0], [311.201904, 26.0], [355.191193, 47.0], [371.186096, 24.0], [387.216888, 317.0], [388.220795, 33.0], [403.212585, 40.0], [404.219513, 147.0], [418.235687, 40.0], [419.242889, 285.0], [419.310486, 20.0], [420.246399, 38.0], [534.352478, 50.0], [535.35791, 25.0], [577.263184, 15.0], [594.370972, 48.0], [595.273376, 361.0], [595.367371, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 416.1335 Da; putative annotation: N/A; putative formula: C20H32OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "893.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:8253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330153", "EXTRACTSCAN": "8614", "SCANS": "8614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-3938301000-ad3ce8f592370c9b5449"}, "peaks": [[51.057899, 75.0], [54.4095, 79.0], [57.205101, 75.0], [64.031601, 73.0], [70.5886, 68.0], [78.166397, 85.0], [80.8078, 68.0], [89.4813, 67.0], [99.978203, 78.0], [116.8815, 83.0], [121.006104, 78.0], [121.029198, 122.0], [123.008499, 92.0], [123.893097, 84.0], [123.897598, 80.0], [125.024399, 221.0], [151.003601, 227.0], [169.014099, 583.0], [179.071503, 106.0], [201.880096, 97.0], [205.087006, 418.0], [256.766815, 104.0], [300.999695, 180.0], [327.12381, 999.0], [328.127594, 248.0], [348.279602, 96.0], [415.12439, 423.0], [416.127502, 89.0], [444.330688, 102.0], [477.175995, 100.0], [556.382996, 114.0], [615.018127, 93.0], [635.851929, 97.0], [803.427673, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 642.2546 Da; putative annotation: N/A; putative formula: C32H42N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.383000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:8906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330154", "EXTRACTSCAN": "8615", "SCANS": "8615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5339000000-2ebca95f793273eb0620"}, "peaks": [[51.492901, 24.0], [52.643501, 23.0], [53.347801, 27.0], [54.835201, 25.0], [56.103298, 27.0], [59.013199, 28.0], [64.064301, 31.0], [64.68, 29.0], [67.0522, 23.0], [69.629204, 31.0], [70.2901, 35.0], [71.013397, 37.0], [73.407303, 28.0], [83.049797, 260.0], [83.277397, 31.0], [87.572197, 41.0], [89.0242, 80.0], [96.323196, 30.0], [109.029404, 59.0], [121.029602, 225.0], [132.816101, 32.0], [158.783997, 29.0], [168.210907, 33.0], [189.092697, 65.0], [193.930801, 30.0], [205.087006, 402.0], [206.090698, 47.0], [219.102997, 33.0], [220.106201, 33.0], [235.355698, 33.0], [237.784805, 31.0], [309.114014, 131.0], [310.117096, 36.0], [311.129089, 999.0], [312.132507, 171.0], [341.139313, 53.0], [601.61731, 32.0], [711.525879, 39.0], [713.257385, 39.0], [727.335327, 35.0], [755.186584, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 184.037 Da; putative annotation: N/A; putative formula: C8H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83RM_BESC-905-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run809:scan:2318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330155", "EXTRACTSCAN": "8616", "SCANS": "8616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0900062000-02da77a52ae41f838026"}, "peaks": [[83.050102, 67.0], [93.0345, 19.0], [109.029503, 79.0], [111.045197, 175.0], [112.048599, 20.0], [121.024101, 26.0], [121.029503, 634.0], [122.032898, 46.0], [123.045197, 108.0], [137.024506, 169.0], [138.027298, 15.0], [147.908203, 12.0], [147.926697, 15.0], [155.035004, 154.0], [156.037903, 13.0], [157.050598, 132.0], [389.124115, 13.0], [405.11911, 82.0], [421.112915, 14.0], [483.128387, 10.0], [509.144196, 15.0], [510.147491, 16.0], [511.152191, 29.0], [527.156311, 999.0], [528.159729, 20.0], [529.16217, 40.0], [545.163391, 38.0], [665.18573, 10.0], [666.190918, 13.0], [667.198425, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 186.032 Da; putative annotation: N/A; putative formula: C11H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:3178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330156", "EXTRACTSCAN": "8617", "SCANS": "8617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0019000000-45d37ea48e2621cf870f"}, "peaks": [[96.967003, 52.0], [211.001007, 46.0], [280.0336, 105.0], [323.033203, 999.0], [509.110199, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 332.2678 Da; putative annotation: N/A; putative formula: C17H36N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Succinic acid:scan:4430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330157", "EXTRACTSCAN": "8618", "SCANS": "8618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0109000000-1f246058b3d02b6020e0"}, "peaks": [[69.223701, 12.0], [69.978798, 10.0], [69.982498, 16.0], [112.984703, 20.0], [165.169403, 12.0], [183.011703, 104.0], [184.019608, 48.0], [216.010193, 36.0], [325.184509, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 512.2265 Da; putative annotation: N/A; putative formula: C28H37N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B2:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330158", "EXTRACTSCAN": "8619", "SCANS": "8619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4920003000-06001ef88c67e67e8676"}, "peaks": [[59.014198, 194.0], [69.034798, 52.0], [71.014099, 257.0], [72.993599, 105.0], [73.0298, 266.0], [75.008797, 60.0], [81.034798, 57.0], [83.014297, 63.0], [85.029602, 216.0], [87.009201, 173.0], [89.024803, 122.0], [95.014603, 48.0], [97.029999, 132.0], [99.009201, 105.0], [100.041, 54.0], [101.006599, 50.0], [101.024803, 457.0], [103.004303, 77.0], [110.582199, 42.0], [113.025002, 878.0], [115.004303, 94.0], [125.025299, 64.0], [127.040802, 116.0], [127.051399, 47.0], [128.035294, 93.0], [130.264496, 44.0], [131.035599, 133.0], [132.031296, 44.0], [141.020096, 79.0], [142.052002, 59.0], [143.035797, 158.0], [155.175903, 49.0], [159.031403, 52.0], [161.046097, 839.0], [171.078995, 73.0], [186.125793, 49.0], [221.067993, 179.0], [235.083496, 680.0], [277.09491, 177.0], [287.0802, 63.0], [295.103699, 50.0], [314.18689, 46.0], [388.118408, 43.0], [397.135193, 198.0], [423.147797, 43.0], [583.285522, 54.0], [613.298523, 80.0], [643.310425, 145.0], [650.240479, 48.0], [673.277771, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 168.1027 Da; putative annotation: N/A; putative formula: C7H12N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_6:scan:1789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330159", "EXTRACTSCAN": "8620", "SCANS": "8620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9506000000-6cbe28f86b92aef6b01f"}, "peaks": [[57.030701, 11.0], [57.971802, 54.0], [58.002201, 11.0], [59.010101, 685.0], [71.009598, 276.0], [85.024803, 61.0], [89.014397, 20.0], [89.019501, 366.0], [101.019096, 251.0], [113.018799, 128.0], [119.029198, 237.0], [143.028503, 11.0], [167.100494, 234.0], [179.048294, 22.0], [181.080902, 11.0], [187.010193, 52.0], [198.120499, 11.0], [242.109604, 44.0], [271.01059, 12.0], [347.158386, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 208.0581 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330160", "EXTRACTSCAN": "8621", "SCANS": "8621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rf-3900000000-d69c7da4d0b8d4c839e2"}, "peaks": [[59.011799, 16.0], [59.013199, 216.0], [71.011398, 20.0], [71.013298, 259.0], [73.028999, 62.0], [75.008301, 90.0], [78.958603, 19.0], [83.013496, 15.0], [85.029198, 89.0], [87.0084, 51.0], [89.0242, 576.0], [90.027603, 27.0], [95.013702, 29.0], [96.9599, 34.0], [96.969398, 64.0], [97.029404, 38.0], [99.008598, 19.0], [101.024399, 435.0], [102.027603, 30.0], [110.985298, 23.0], [113.024597, 334.0], [114.027702, 14.0], [118.998596, 24.0], [119.035004, 200.0], [125.024597, 25.0], [129.019501, 67.0], [131.035004, 99.0], [135.030106, 253.0], [143.035202, 96.0], [149.009293, 15.0], [149.045593, 31.0], [159.029907, 53.0], [161.0457, 221.0], [162.049896, 17.0], [165.040497, 106.0], [177.040802, 19.0], [179.056198, 531.0], [180.059494, 33.0], [191.020203, 42.0], [191.056305, 999.0], [192.059692, 131.0], [193.060699, 33.0], [194.064499, 28.0], [195.051102, 467.0], [196.054398, 40.0], [221.066895, 189.0], [222.070404, 26.0], [253.011993, 25.0], [341.108887, 87.0], [342.113403, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-dihydroxy-3,6-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:8045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330161", "EXTRACTSCAN": "8622", "SCANS": "8622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-0009000000-27a0f7f4d8fdf6f5dfc7"}, "peaks": [[173.535599, 49.0], [173.554001, 15.0], [268.037994, 12.0], [269.0448, 25.0], [284.03299, 26.0], [284.0672, 10.0], [285.040009, 99.0], [299.056396, 15.0], [311.056091, 12.0], [312.027496, 33.0], [313.03479, 739.0], [314.039215, 67.0], [323.015289, 17.0], [327.049805, 57.0], [328.058197, 805.0], [329.062897, 86.0], [342.073608, 14.0], [343.081696, 999.0], [344.084686, 83.0], [391.005798, 12.0], [475.089996, 13.0], [505.134308, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 83.9535 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330162", "EXTRACTSCAN": "8623", "SCANS": "8623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0950540000-7890d511efc12a4ce19d"}, "peaks": [[81.746696, 83.0], [125.014801, 91.0], [125.023499, 801.0], [137.023499, 159.0], [148.737396, 122.0], [148.747406, 267.0], [148.767395, 106.0], [151.038895, 95.0], [161.023102, 192.0], [165.197098, 62.0], [173.532806, 168.0], [173.551193, 183.0], [185.732605, 75.0], [202.815598, 65.0], [203.070908, 79.0], [245.080704, 187.0], [287.054901, 113.0], [289.070404, 846.0], [300.998108, 98.0], [407.075287, 697.0], [408.074188, 78.0], [425.087402, 452.0], [451.106201, 82.0], [577.133179, 999.0], [578.14502, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 244.0677 Da; putative annotation: N/A; putative formula: C21H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:4836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330163", "EXTRACTSCAN": "8624", "SCANS": "8624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0930000000-96e8e6e088e461748827"}, "peaks": [[82.028702, 25.0], [82.029404, 42.0], [82.030098, 47.0], [82.0308, 32.0], [83.013298, 22.0], [83.014, 22.0], [110.021698, 41.0], [110.022797, 99.0], [110.023903, 162.0], [110.025002, 180.0], [110.0261, 123.0], [110.027199, 63.0], [110.028297, 18.0], [111.017799, 33.0], [111.018997, 57.0], [111.020103, 68.0], [111.021202, 48.0], [111.022301, 25.0], [113.023804, 18.0], [113.025002, 19.0], [140.031906, 34.0], [140.033401, 64.0], [140.035004, 91.0], [140.036606, 78.0], [140.038193, 46.0], [153.020096, 18.0], [153.021896, 20.0], [153.023697, 55.0], [153.025497, 206.0], [153.027298, 519.0], [153.029099, 857.0], [153.030899, 999.0], [153.0327, 710.0], [153.0345, 387.0], [153.036301, 119.0], [153.038101, 35.0], [153.039902, 19.0], [183.036499, 37.0], [183.038895, 66.0], [183.041199, 90.0], [183.043594, 74.0], [183.045898, 44.0], [243.048706, 28.0], [243.052307, 113.0], [243.055801, 279.0], [243.059402, 459.0], [243.063004, 526.0], [243.066605, 369.0], [243.070206, 198.0], [243.073807, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methylhistidine (delta mass: 123.9721 Da; putative annotation: N/A; putative formula: C5HO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:5076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330164", "EXTRACTSCAN": "8625", "SCANS": "8625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-27c87f4cd74734c67bf6"}, "peaks": [[72.005501, 10.0], [72.006104, 13.0], [72.006699, 32.0], [72.007301, 104.0], [72.007797, 222.0], [72.0084, 349.0], [72.009003, 363.0], [72.009598, 238.0], [72.010201, 117.0], [72.010696, 29.0], [87.007401, 18.0], [87.008202, 28.0], [87.009003, 28.0], [87.009804, 18.0], [93.043999, 12.0], [93.0448, 22.0], [93.0457, 28.0], [93.046501, 22.0], [93.047401, 13.0], [150.067505, 11.0], [151.045105, 14.0], [151.046906, 50.0], [151.048706, 103.0], [151.0504, 159.0], [151.0522, 159.0], [151.053894, 102.0], [151.055695, 49.0], [151.057404, 12.0], [168.064301, 18.0], [168.066406, 26.0], [168.068405, 30.0], [168.070496, 83.0], [168.072601, 292.0], [168.0746, 621.0], [168.076706, 973.0], [168.078796, 999.0], [168.080795, 652.0], [168.082901, 321.0], [168.085007, 90.0], [168.087006, 26.0], [168.089096, 19.0], [168.091202, 12.0], [195.978806, 19.0], [195.9814, 33.0], [195.983994, 39.0], [195.986603, 29.0], [195.989197, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 303.1471 Da; putative annotation: N/A; putative formula: C17H21NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330165", "EXTRACTSCAN": "8626", "SCANS": "8626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imr-6913200000-9188fb5b134ee585fbf7"}, "peaks": [[53.132401, 21.0], [57.034199, 15.0], [59.013599, 166.0], [71.013802, 83.0], [72.992996, 26.0], [73.029404, 17.0], [75.008598, 94.0], [85.0242, 15.0], [85.029404, 314.0], [87.008598, 53.0], [89.024399, 48.0], [95.013702, 106.0], [99.008698, 145.0], [103.003799, 85.0], [111.008904, 17.0], [113.024399, 999.0], [115.003502, 42.0], [117.019203, 97.0], [129.018997, 52.0], [157.013794, 32.0], [175.024704, 208.0], [286.110596, 13.0], [287.116394, 217.0], [302.1073, 18.0], [302.139801, 608.0], [478.172485, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 378.2039 Da; putative annotation: N/A; putative formula: C21H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330166", "EXTRACTSCAN": "8627", "SCANS": "8627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5903010000-fbc35bbdf604eae03dbf"}, "peaks": [[50.531601, 12.0], [59.011299, 13.0], [59.013599, 141.0], [61.472401, 18.0], [71.013802, 89.0], [72.992996, 22.0], [75.008698, 89.0], [76.978104, 14.0], [85.029404, 303.0], [87.008598, 54.0], [89.024498, 21.0], [95.013603, 87.0], [99.008797, 116.0], [103.003601, 83.0], [113.024399, 999.0], [113.032501, 31.0], [115.003304, 43.0], [117.019203, 86.0], [129.019394, 56.0], [140.4832, 17.0], [157.014297, 32.0], [158.1091, 17.0], [175.024704, 312.0], [182.058701, 36.0], [204.0802, 15.0], [269.156403, 27.0], [313.142914, 92.0], [345.170685, 377.0], [361.166412, 19.0], [362.173706, 49.0], [376.188293, 41.0], [377.196411, 142.0], [397.17691, 16.0], [416.533905, 17.0], [441.151093, 20.0], [553.226501, 271.0], [553.298889, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 254.0171 Da; putative annotation: N/A; putative formula: C11H11O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330167", "EXTRACTSCAN": "8628", "SCANS": "8628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4734900000-ca41db28d037c6781b43"}, "peaks": [[50.6595, 37.0], [50.783298, 37.0], [59.012901, 67.0], [78.129097, 37.0], [85.028397, 475.0], [96.959, 88.0], [106.410202, 42.0], [108.005402, 41.0], [109.048698, 41.0], [115.297501, 35.0], [129.018402, 37.0], [141.015594, 41.0], [147.029205, 163.0], [148.908798, 45.0], [163.002594, 198.0], [163.039001, 78.0], [191.018799, 448.0], [207.102005, 44.0], [213.000793, 233.0], [215.035004, 43.0], [231.793106, 42.0], [256.995087, 55.0], [283.023987, 52.0], [299.019501, 62.0], [301.035004, 139.0], [303.502808, 183.0], [340.738312, 43.0], [355.06369, 41.0], [377.049286, 53.0], [387.166107, 142.0], [399.0289, 53.0], [437.185913, 43.0], [445.040985, 70.0], [445.077087, 999.0], [445.136108, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 548.0819 Da; putative annotation: N/A; putative formula: C26H28O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330168", "EXTRACTSCAN": "8629", "SCANS": "8629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-5902100000-8b86274d5a922876d3ac"}, "peaks": [[57.033501, 117.0], [62.869598, 80.0], [72.137802, 77.0], [72.870697, 76.0], [76.743103, 88.0], [85.028503, 999.0], [98.252701, 104.0], [105.772003, 101.0], [116.295097, 93.0], [118.542801, 77.0], [121.193298, 98.0], [125.208, 94.0], [125.665398, 83.0], [129.018295, 174.0], [133.028702, 190.0], [147.0289, 337.0], [177.018402, 129.0], [191.018799, 945.0], [211.303802, 83.0], [249.024506, 88.0], [303.496399, 284.0], [303.516998, 171.0], [340.944092, 88.0], [369.047394, 173.0], [400.317291, 87.0], [400.997101, 94.0], [415.2659, 85.0], [580.199219, 87.0], [713.6521, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 275.9935 Da; putative annotation: N/A; putative formula: C4H13N4O2PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330169", "EXTRACTSCAN": "8630", "SCANS": "8630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9600000000-735e9e153361222140ff"}, "peaks": [[50.700199, 21.0], [51.9212, 18.0], [54.674702, 20.0], [57.0336, 44.0], [60.821999, 20.0], [64.984901, 23.0], [66.315804, 20.0], [68.145599, 20.0], [69.7882, 20.0], [70.247902, 21.0], [73.139503, 21.0], [85.028503, 663.0], [96.959099, 999.0], [107.025597, 22.0], [109.960999, 21.0], [128.376297, 24.0], [129.018204, 84.0], [133.028503, 103.0], [147.029007, 276.0], [165.872894, 21.0], [170.501404, 24.0], [177.018799, 51.0], [191.018997, 636.0], [195.028305, 34.0], [335.308411, 25.0], [339.202209, 26.0], [369.046112, 96.0], [398.462494, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 876.5281 Da; putative annotation: N/A; putative formula: C38H72N10O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1083.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330170", "EXTRACTSCAN": "8631", "SCANS": "8631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-bdbbc77e7b8476bf4dc2"}, "peaks": [[70.268501, 12.0], [73.027901, 12.0], [78.4412, 12.0], [84.599503, 13.0], [87.007202, 77.0], [90.712601, 15.0], [93.033096, 497.0], [135.043793, 596.0], [137.023102, 999.0], [163.038803, 50.0], [175.746704, 15.0], [179.033997, 641.0], [188.916397, 14.0], [193.7556, 14.0], [207.029297, 314.0], [252.026794, 15.0], [415.697998, 19.0], [580.082275, 14.0], [815.395081, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 1010.5809 Da; putative annotation: N/A; putative formula: C66H78N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1217.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330171", "EXTRACTSCAN": "8632", "SCANS": "8632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-dca09408d113525c7bcd"}, "peaks": [[71.810204, 18.0], [87.007401, 61.0], [93.033096, 463.0], [109.462303, 20.0], [119.048698, 20.0], [135.033798, 34.0], [135.0439, 585.0], [137.023102, 999.0], [137.658997, 20.0], [161.663498, 19.0], [163.039093, 28.0], [179.033997, 600.0], [179.413803, 21.0], [207.029404, 297.0], [210.536301, 19.0], [372.964386, 20.0], [397.781006, 19.0], [773.161194, 26.0], [883.568115, 23.0], [944.526184, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 890.5383 Da; putative annotation: N/A; putative formula: C43H79N4O13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1097.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330172", "EXTRACTSCAN": "8633", "SCANS": "8633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-f5cb2ad8a8fa218c4585"}, "peaks": [[87.007103, 91.0], [93.032997, 536.0], [119.048698, 14.0], [135.043701, 629.0], [137.022995, 999.0], [163.038895, 64.0], [179.033905, 637.0], [207.029099, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 14.9994 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060149:scan:3480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330173", "EXTRACTSCAN": "8634", "SCANS": "8634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-629eca296f080eea1020"}, "peaks": [[89.092201, 12.0], [113.005699, 23.0], [131.117599, 50.0], [134.023605, 33.0], [149.011795, 30.0], [150.119507, 20.0], [163.012299, 13.0], [175.104996, 13.0], [176.9888, 18.0], [178.052002, 999.0], [179.078003, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Decitabine (delta mass: 45.9946 Da; putative annotation: N/A; putative formula: C3H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_79NEG:scan:2229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330174", "EXTRACTSCAN": "8635", "SCANS": "8635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4790000000-074ada8ee0d42bfe5564"}, "peaks": [[53.4272, 78.0], [59.575699, 80.0], [75.626801, 71.0], [86.0401, 74.0], [87.083603, 67.0], [92.897003, 70.0], [94.030502, 120.0], [99.664803, 66.0], [101.397697, 76.0], [125.874001, 73.0], [127.258904, 81.0], [173.475006, 158.0], [184.063004, 467.0], [185.105896, 69.0], [191.854507, 81.0], [206.638596, 70.0], [227.069305, 999.0], [253.898102, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 388.1521 Da; putative annotation: N/A; putative formula: C21H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096984_n:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330175", "EXTRACTSCAN": "8636", "SCANS": "8636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9202100000-573201beb5c1aaab3476"}, "peaks": [[51.5858, 107.0], [54.628101, 105.0], [57.660999, 115.0], [59.012402, 986.0], [66.316299, 115.0], [71.012299, 777.0], [87.007401, 999.0], [89.023003, 919.0], [94.281197, 122.0], [108.081497, 130.0], [113.0233, 181.0], [119.033997, 142.0], [126.226799, 138.0], [127.2425, 162.0], [136.716293, 162.0], [141.396301, 131.0], [181.050201, 222.0], [206.381195, 141.0], [354.110413, 223.0], [359.116089, 304.0], [369.135498, 621.0], [374.423401, 164.0], [405.157898, 764.0], [519.187317, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 314.2095 Da; putative annotation: N/A; putative formula: C17H30O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330176", "EXTRACTSCAN": "8637", "SCANS": "8637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200300000-50f68f5c5fafa7428b91"}, "peaks": [[52.266998, 67.0], [57.033298, 117.0], [59.012402, 306.0], [69.059799, 80.0], [71.009102, 68.0], [71.012497, 410.0], [72.991798, 183.0], [75.007401, 569.0], [85.028, 624.0], [85.945099, 67.0], [87.007301, 195.0], [89.023102, 139.0], [91.793503, 110.0], [95.012497, 108.0], [99.007698, 156.0], [110.437599, 69.0], [113.023102, 537.0], [157.012802, 77.0], [175.023697, 138.0], [313.203094, 264.0], [407.758087, 83.0], [489.234589, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HOMOVANILLIC ACID SULFATE (delta mass: 234.992 Da; putative annotation: N/A; putative formula: C6HN7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330177", "EXTRACTSCAN": "8638", "SCANS": "8638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-4890000000-3d0d609b3d491e080202"}, "peaks": [[52.3736, 30.0], [53.798698, 35.0], [55.299301, 30.0], [57.492599, 28.0], [61.166401, 25.0], [63.600498, 27.0], [79.955803, 330.0], [80.9636, 221.0], [91.794296, 31.0], [97.556602, 30.0], [111.642799, 41.0], [113.486099, 30.0], [115.3032, 36.0], [122.035797, 72.0], [132.044205, 52.0], [137.059402, 280.0], [181.049698, 999.0], [204.5065, 40.0], [212.001404, 607.0], [216.300507, 34.0], [217.017105, 172.0], [227.684601, 29.0], [248.963303, 34.0], [261.007294, 752.0], [312.824493, 33.0], [408.629211, 38.0], [473.891815, 33.0], [495.997803, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1053.6438 Da; putative annotation: N/A; putative formula: C63H75N17O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1214.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:5923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330178", "EXTRACTSCAN": "8639", "SCANS": "8639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-5944000000-c7b11c9a0641bd79a58f"}, "peaks": [[53.803001, 18.0], [59.013802, 47.0], [71.013802, 288.0], [73.029602, 231.0], [74.6996, 17.0], [77.217499, 17.0], [83.014, 50.0], [85.029404, 168.0], [87.008797, 72.0], [89.024399, 183.0], [97.029701, 76.0], [101.024399, 511.0], [113.024399, 385.0], [115.040001, 23.0], [119.035103, 88.0], [125.024002, 24.0], [131.035202, 65.0], [142.306396, 18.0], [143.0354, 74.0], [144.5858, 17.0], [152.995697, 31.0], [161.045593, 595.0], [179.056305, 172.0], [221.043793, 15.0], [221.066803, 775.0], [253.217499, 104.0], [254.220398, 23.0], [263.076996, 79.0], [269.2146, 20.0], [287.109192, 18.0], [383.118988, 999.0], [478.182007, 18.0], [481.257812, 27.0], [534.491089, 20.0], [573.498474, 19.0], [710.519409, 140.0], [804.542114, 19.0], [1155.922974, 18.0], [1214.691895, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 236.1414 Da; putative annotation: N/A; putative formula: C14H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_B12:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330179", "EXTRACTSCAN": "8640", "SCANS": "8640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-6900000000-b9b0b5dc1f78f2f6b01f"}, "peaks": [[57.034, 114.0], [59.013199, 999.0], [71.013397, 443.0], [72.992599, 138.0], [73.029198, 117.0], [75.008301, 255.0], [85.029198, 328.0], [87.044998, 158.0], [89.024002, 718.0], [92.752197, 130.0], [95.207397, 139.0], [96.850197, 126.0], [97.029404, 154.0], [99.0448, 186.0], [101.024399, 255.0], [106.363403, 128.0], [109.065598, 181.0], [111.045799, 133.0], [111.081902, 422.0], [113.024902, 147.0], [115.040199, 177.0], [119.034897, 164.0], [123.081596, 225.0], [125.060699, 215.0], [125.097603, 429.0], [127.076302, 144.0], [129.056107, 179.0], [143.036499, 148.0], [155.072495, 152.0], [157.087708, 153.0], [159.066605, 170.0], [167.1073, 143.0], [168.355103, 133.0], [171.103302, 245.0], [173.082108, 710.0], [179.055695, 238.0], [187.097198, 782.0], [201.113007, 166.0], [206.905304, 157.0], [227.091293, 147.0], [415.192688, 260.0], [415.23819, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide (delta mass: 135.975 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "626.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080604:Pesticide_Mix3_neg:scan:2158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330180", "EXTRACTSCAN": "8641", "SCANS": "8641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-6706900000-455e6c3099fbab5a585b"}, "peaks": [[76.089104, 15.0], [77.094597, 14.0], [81.084702, 15.0], [81.990799, 60.0], [83.986504, 79.0], [84.990501, 887.0], [92.995697, 20.0], [93.014603, 17.0], [109.986198, 59.0], [112.852303, 16.0], [112.985901, 124.0], [113.021103, 182.0], [129.977295, 15.0], [140.998901, 67.0], [148.957199, 28.0], [151.901001, 207.0], [152.9785, 18.0], [156.027206, 166.0], [158.886902, 14.0], [161.694199, 15.0], [162.982697, 106.0], [165.994003, 25.0], [167.985992, 129.0], [178.993393, 15.0], [188.775604, 15.0], [198.015396, 26.0], [212.140701, 14.0], [215.147705, 15.0], [220.984894, 20.0], [222.470093, 15.0], [224.014893, 15.0], [233.964294, 17.0], [250.994598, 20.0], [266.986511, 19.0], [268.397888, 15.0], [305.014496, 712.0], [307.991913, 174.0], [332.987488, 155.0], [332.997589, 19.0], [336.68219, 17.0], [354.980896, 16.0], [369.147888, 16.0], [385.72821, 15.0], [394.996094, 17.0], [400.983185, 19.0], [440.996094, 16.0], [451.640503, 16.0], [455.028015, 16.0], [471.000488, 999.0], [491.005615, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_QCMix_Neg_MS2_rep1:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330181", "EXTRACTSCAN": "8642", "SCANS": "8642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3490030000-ddb15b4672f1b90855aa"}, "peaks": [[55.907001, 27.0], [56.7686, 12.0], [57.754501, 15.0], [59.013901, 128.0], [71.013702, 86.0], [77.737801, 12.0], [83.264, 13.0], [83.683296, 12.0], [87.008904, 52.0], [89.024399, 228.0], [93.156303, 11.0], [101.024498, 117.0], [111.209702, 11.0], [113.0242, 67.0], [119.0355, 63.0], [126.283096, 12.0], [131.034805, 22.0], [143.034393, 40.0], [149.045197, 27.0], [157.339996, 13.0], [161.045502, 51.0], [179.056396, 312.0], [201.469803, 12.0], [202.0616, 18.0], [202.078705, 999.0], [203.082306, 121.0], [210.568405, 12.0], [221.066803, 199.0], [281.088593, 17.0], [323.099304, 28.0], [341.108398, 21.0], [346.209106, 13.0], [503.164703, 545.0], [503.212189, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-cis-p-Coumaroyltyrosine (delta mass: 522.2599 Da; putative annotation: N/A; putative formula: C28H38N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.363000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8305:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330182", "EXTRACTSCAN": "8643", "SCANS": "8643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0965000000-62455cb32cdff8d361cc"}, "peaks": [[100.003502, 41.0], [107.048798, 16.0], [119.048897, 459.0], [134.058701, 13.0], [145.027893, 488.0], [146.031693, 27.0], [163.039001, 216.0], [176.070694, 15.0], [180.064896, 105.0], [206.045197, 999.0], [207.048996, 18.0], [220.060394, 26.0], [326.102509, 809.0], [327.103912, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (7E)-11,12-Dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione (delta mass: 433.3091 Da; putative annotation: N/A; putative formula: C28H39N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.585000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_RG11_01_8509:scan:499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330183", "EXTRACTSCAN": "8644", "SCANS": "8644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0033900000-a641d7538a178a5278a7"}, "peaks": [[97.065201, 16.0], [111.044403, 16.0], [117.073799, 10.0], [138.090302, 57.0], [175.117706, 10.0], [178.122894, 19.0], [183.219894, 11.0], [204.101898, 41.0], [216.135101, 11.0], [218.157394, 72.0], [220.172607, 45.0], [222.113297, 216.0], [259.156494, 19.0], [260.173492, 15.0], [270.180511, 16.0], [272.202606, 57.0], [273.202606, 10.0], [287.195892, 11.0], [300.238312, 21.0], [302.177399, 14.0], [314.213715, 37.0], [316.229614, 450.0], [317.249512, 19.0], [344.228394, 12.0], [356.225891, 29.0], [356.265808, 16.0], [357.23111, 15.0], [382.241211, 29.0], [400.25061, 999.0], [401.255798, 77.0], [432.275391, 407.0], [433.278412, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 114.0185 Da; putative annotation: N/A; putative formula: C2H2N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8505:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330184", "EXTRACTSCAN": "8645", "SCANS": "8645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0942116400-d03e327c1cb0808dd063"}, "peaks": [[99.052399, 31.0], [109.011398, 41.0], [112.986504, 508.0], [113.024803, 245.0], [115.564796, 40.0], [119.034302, 189.0], [131.033005, 64.0], [143.031799, 74.0], [149.048996, 43.0], [161.044006, 187.0], [167.032898, 146.0], [179.056702, 263.0], [185.035095, 39.0], [205.034302, 39.0], [221.066498, 398.0], [222.057693, 39.0], [243.053207, 78.0], [251.060699, 77.0], [261.032288, 37.0], [263.075287, 140.0], [269.022705, 45.0], [314.386688, 31.0], [323.102203, 85.0], [341.093414, 59.0], [343.100098, 27.0], [345.114014, 30.0], [359.777496, 51.0], [359.985413, 58.0], [369.092102, 50.0], [386.095215, 28.0], [423.150787, 37.0], [485.14209, 293.0], [485.212402, 30.0], [489.1138, 47.0], [503.160309, 90.0], [585.202881, 136.0], [586.153076, 31.0], [586.20343, 34.0], [607.210388, 37.0], [647.202698, 999.0], [648.201111, 53.0], [651.636414, 34.0], [665.220215, 107.0], [669.184814, 104.0], [670.186218, 39.0], [747.249084, 727.0], [748.257996, 148.0], [749.280029, 35.0], [769.225525, 67.0], [792.235413, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyhexyl .beta.-D-glucopyranoside (delta mass: 68.0258 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330185", "EXTRACTSCAN": "8646", "SCANS": "8646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9301000000-7f7283dbb3fd236d3e02"}, "peaks": [[55.018799, 131.0], [57.034599, 96.0], [59.0112, 74.0], [59.013901, 999.0], [69.034599, 45.0], [71.013901, 813.0], [73.029503, 295.0], [83.013901, 248.0], [85.029503, 414.0], [86.000801, 83.0], [89.024597, 75.0], [95.013901, 58.0], [99.009003, 61.0], [101.024399, 733.0], [101.030602, 67.0], [111.008301, 49.0], [113.024498, 269.0], [149.324905, 46.0], [161.046097, 79.0], [175.711105, 45.0], [180.462296, 44.0], [209.1194, 56.0], [347.170807, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 328.1284 Da; putative annotation: N/A; putative formula: C15H16N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330186", "EXTRACTSCAN": "8647", "SCANS": "8647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0900000000-a0f5b871ecd7e3d71682"}, "peaks": [[59.013802, 12.0], [71.014, 15.0], [73.029404, 11.0], [78.959, 27.0], [81.0345, 27.0], [91.461998, 29.0], [96.969398, 16.0], [108.021698, 999.0], [109.021896, 14.0], [109.029503, 347.0], [123.0448, 48.0], [152.011505, 595.0], [153.019501, 119.0], [153.092102, 29.0], [167.035004, 287.0], [199.134094, 59.0], [315.072998, 45.0], [451.160492, 103.0], [477.140808, 14.0], [495.1539, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 90.032 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:5932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330187", "EXTRACTSCAN": "8648", "SCANS": "8648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0920000000-56184d5d00ac86f64633"}, "peaks": [[103.055199, 38.0], [105.069504, 15.0], [115.055099, 48.0], [119.053299, 16.0], [121.031097, 16.0], [130.039795, 89.0], [130.052307, 25.0], [131.050903, 34.0], [133.036499, 34.0], [137.023407, 70.0], [158.038803, 244.0], [159.043793, 999.0], [160.051697, 591.0], [161.060394, 28.0], [189.056, 31.0], [204.038101, 212.0], [234.055695, 239.0], [249.074295, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 45.9304 Da; putative annotation: N/A; putative formula: H-2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SFG-WM_n:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330188", "EXTRACTSCAN": "8649", "SCANS": "8649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0940000000-481d3f69a79839abea62"}, "peaks": [[82.959702, 25.0], [89.023499, 21.0], [90.026497, 19.0], [101.023598, 38.0], [102.026802, 43.0], [120.037003, 12.0], [164.063599, 35.0], [167.143204, 36.0], [181.070694, 179.0], [182.074203, 999.0], [183.075607, 13.0], [201.001602, 28.0], [210.149399, 12.0], [211.133301, 63.0], [216.4478, 18.0], [228.012604, 292.0], [228.033203, 19.0], [228.159805, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 302.166 Da; putative annotation: N/A; putative formula: C16H23N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330189", "EXTRACTSCAN": "8650", "SCANS": "8650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bj-1911000000-145f0cede991f554f479"}, "peaks": [[60.1194, 128.0], [65.471298, 151.0], [91.016197, 143.0], [97.838997, 158.0], [119.042099, 162.0], [119.049103, 999.0], [120.080101, 172.0], [124.0756, 284.0], [135.043701, 205.0], [143.049805, 374.0], [145.028702, 691.0], [149.049393, 175.0], [149.060196, 717.0], [173.059998, 621.0], [175.039597, 481.0], [187.039703, 300.0], [217.051193, 479.0], [236.550201, 196.0], [337.109009, 752.0], [337.5448, 199.0], [415.127686, 188.0], [508.188385, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 209.1787 Da; putative annotation: N/A; putative formula: C13H23NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D010d0_20190519065855:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330190", "EXTRACTSCAN": "8651", "SCANS": "8651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-8900000000-478144dd8c0b9e2b8085"}, "peaks": [[59.012501, 408.0], [60.139, 92.0], [62.507401, 84.0], [63.282001, 101.0], [66.072502, 89.0], [71.012497, 232.0], [71.234398, 96.0], [72.991997, 555.0], [73.028297, 106.0], [75.141899, 108.0], [85.028099, 146.0], [89.023102, 247.0], [101.022903, 137.0], [103.0028, 249.0], [113.023201, 647.0], [115.634804, 134.0], [131.034103, 255.0], [167.827606, 115.0], [193.035202, 999.0], [316.110413, 131.0], [320.585999, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 238.0692 Da; putative annotation: N/A; putative formula: C11H15N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-82_NEG:scan:1205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330191", "EXTRACTSCAN": "8652", "SCANS": "8652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0009130000-25b16285d38e7f6f5481"}, "peaks": [[202.0625, 19.0], [207.051102, 23.0], [233.081207, 28.0], [234.083099, 26.0], [329.140106, 992.0], [341.138702, 999.0], [341.17099, 21.0], [359.149414, 233.0], [375.144287, 14.0], [387.143005, 40.0], [399.14151, 25.0], [401.161987, 30.0], [402.161591, 85.0], [404.14859, 18.0], [405.151489, 42.0], [406.158203, 30.0], [417.154114, 90.0], [419.169098, 40.0], [420.175507, 132.0], [421.179504, 25.0], [482.090515, 11.0], [507.184814, 29.0], [520.193787, 27.0], [521.201294, 294.0], [536.187317, 16.0], [537.197876, 19.0], [549.188477, 20.0], [551.209778, 299.0], [552.210022, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Phenylethyl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 45.9714 Da; putative annotation: N/A; putative formula: H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.40.HWS1_neg:scan:3060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330192", "EXTRACTSCAN": "8653", "SCANS": "8653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0610900000-7f818d777dee6a21c1ad"}, "peaks": [[71.013702, 10.0], [72.016899, 11.0], [85.030403, 12.0], [87.009499, 13.0], [89.024803, 124.0], [101.024902, 182.0], [113.025902, 15.0], [119.035599, 28.0], [130.082001, 10.0], [131.035797, 132.0], [135.045105, 14.0], [143.035995, 14.0], [149.045898, 650.0], [150.048492, 26.0], [162.046097, 11.0], [179.055893, 10.0], [191.057007, 114.0], [221.067001, 99.0], [251.078003, 64.0], [275.077087, 11.0], [283.117706, 15.0], [297.120087, 57.0], [311.099487, 74.0], [347.173798, 11.0], [372.210907, 11.0], [373.184601, 14.0], [374.096008, 12.0], [414.085693, 12.0], [415.161285, 999.0], [415.242889, 11.0], [415.548889, 13.0], [415.787903, 13.0], [416.165588, 309.0], [417.0849, 10.0], [417.164398, 38.0], [426.991302, 14.0], [459.11319, 22.0], [461.168213, 93.0], [461.241791, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinoline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 18.0584 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S1_W1:scan:1517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330193", "EXTRACTSCAN": "8654", "SCANS": "8654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0900000000-4521d4b2c8f07a54fedb"}, "peaks": [[118.065399, 258.0], [128.050903, 269.0], [144.043198, 999.0], [146.0625, 144.0], [172.046005, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 191.0174 Da; putative annotation: N/A; putative formula: C4H5N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G1_2-:scan:1754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330194", "EXTRACTSCAN": "8655", "SCANS": "8655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0409000000-023f20273a05abbf6f5c"}, "peaks": [[62.324299, 10.0], [93.497101, 12.0], [119.050598, 22.0], [170.005096, 15.0], [183.011398, 447.0], [184.020706, 15.0], [190.019501, 12.0], [197.028305, 20.0], [325.183014, 999.0], [326.185791, 32.0], [495.144714, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 420.2715 Da; putative annotation: N/A; putative formula: C26H36N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:11768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330195", "EXTRACTSCAN": "8656", "SCANS": "8656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-4896000000-023cb95bd1b4b9b5dfdd"}, "peaks": [[56.077599, 32.0], [56.5956, 22.0], [57.033699, 37.0], [58.7645, 28.0], [59.407799, 23.0], [61.939899, 23.0], [63.6166, 26.0], [71.013199, 27.0], [83.049698, 337.0], [84.052902, 43.0], [95.050102, 29.0], [96.000099, 25.0], [96.511597, 25.0], [98.344704, 29.0], [108.205902, 31.0], [109.029404, 71.0], [109.592903, 31.0], [112.930199, 35.0], [112.985397, 36.0], [121.029297, 444.0], [125.329903, 36.0], [126.3741, 35.0], [129.092804, 30.0], [147.0448, 137.0], [155.467499, 27.0], [177.812302, 28.0], [179.071304, 106.0], [191.697205, 28.0], [192.537292, 31.0], [195.138794, 74.0], [205.086807, 999.0], [206.089798, 161.0], [210.858307, 30.0], [239.128998, 50.0], [261.110596, 53.0], [269.938202, 28.0], [327.123901, 724.0], [328.127197, 188.0], [435.240112, 30.0], [460.455505, 39.0], [532.973694, 36.0], [719.151672, 36.0], [725.05957, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 42.9947 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_02-02:scan:395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330196", "EXTRACTSCAN": "8657", "SCANS": "8657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3900000000-81eacee12836c837237b"}, "peaks": [[50.132801, 29.0], [51.4086, 25.0], [55.631001, 26.0], [62.230598, 27.0], [63.667099, 27.0], [64.998199, 36.0], [66.034203, 391.0], [67.3731, 31.0], [71.013199, 43.0], [78.958397, 34.0], [80.9646, 283.0], [91.546501, 29.0], [100.773697, 31.0], [101.079002, 29.0], [104.530403, 34.0], [104.732399, 33.0], [106.992897, 145.0], [107.006302, 29.0], [107.050102, 133.0], [108.020203, 112.0], [108.045303, 999.0], [108.048897, 63.0], [108.988701, 271.0], [109.029404, 149.0], [109.048599, 55.0], [109.065697, 40.0], [117.625702, 29.0], [117.938599, 31.0], [123.044998, 77.0], [131.508499, 30.0], [136.016495, 39.0], [148.069107, 31.0], [151.026199, 236.0], [151.039993, 276.0], [151.088303, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 338.1225 Da; putative annotation: N/A; putative formula: C24H19P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A15M_Neg_MS2_rep3:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330197", "EXTRACTSCAN": "8658", "SCANS": "8658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-9701001000-bdc6fac80cb11563c71a"}, "peaks": [[51.9496, 29.0], [59.0117, 43.0], [59.013199, 301.0], [68.107101, 63.0], [68.109001, 526.0], [71.013397, 329.0], [72.992798, 32.0], [73.029099, 50.0], [76.697701, 29.0], [78.958702, 141.0], [83.013702, 67.0], [85.029297, 224.0], [87.008698, 142.0], [89.024399, 459.0], [93.065804, 29.0], [95.013802, 62.0], [96.874901, 164.0], [96.960197, 733.0], [96.969704, 47.0], [99.008698, 55.0], [101.024498, 393.0], [113.024597, 999.0], [116.928703, 110.0], [119.035103, 208.0], [125.024399, 154.0], [131.035095, 52.0], [143.035095, 132.0], [161.0457, 291.0], [179.056198, 154.0], [193.071793, 260.0], [200.904404, 31.0], [221.066696, 40.0], [222.087494, 29.0], [223.691498, 29.0], [285.437286, 30.0], [333.158386, 30.0], [339.1297, 29.0], [344.929688, 31.0], [355.125488, 397.0], [382.385406, 28.0], [411.733093, 31.0], [421.802704, 36.0], [427.8078, 35.0], [450.604004, 29.0], [457.552185, 33.0], [487.619598, 33.0], [517.178223, 46.0], [621.508728, 36.0], [652.463806, 29.0], [679.231384, 521.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 61.9775 Da; putative annotation: N/A; putative formula: C4H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085025:PPL_Blank_1_neg:scan:2767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330198", "EXTRACTSCAN": "8659", "SCANS": "8659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0006900000-987516488230f87230be"}, "peaks": [[83.016602, 16.0], [331.171814, 21.0], [347.160614, 15.0], [355.163391, 10.0], [357.142914, 16.0], [373.166504, 284.0], [375.144989, 399.0], [391.170013, 47.0], [417.138306, 39.0], [435.142792, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ouabain CollisionEnergy:102040 (delta mass: 630.2908 Da; putative annotation: N/A; putative formula: C32H46N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1213.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool10_20230523075759:scan:1129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330199", "EXTRACTSCAN": "8660", "SCANS": "8660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0309580000-6eb43cbbbe91b9afed6e"}, "peaks": [[89.023201, 45.0], [94.262703, 36.0], [101.022903, 78.0], [103.038597, 48.0], [113.761902, 39.0], [127.342102, 35.0], [134.581207, 38.0], [163.060699, 52.0], [177.054504, 44.0], [179.070297, 151.0], [291.176514, 72.0], [303.136505, 46.0], [303.1716, 114.0], [309.186401, 100.0], [331.153198, 61.0], [353.175507, 262.0], [371.187103, 623.0], [401.195312, 97.0], [419.208191, 412.0], [437.219788, 287.0], [547.576111, 37.0], [583.175781, 62.0], [583.276489, 999.0], [737.04187, 39.0], [952.411621, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 194.1403 Da; putative annotation: N/A; putative formula: C7H14N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060041:scan:2248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330200", "EXTRACTSCAN": "8661", "SCANS": "8661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0911000000-2b4b62db0a5938c46a4f"}, "peaks": [[95.787003, 19.0], [97.143799, 22.0], [99.132301, 21.0], [102.414803, 22.0], [110.730003, 22.0], [113.0243, 44.0], [118.498596, 20.0], [122.362602, 23.0], [122.896301, 21.0], [131.035202, 39.0], [131.432098, 26.0], [131.453293, 27.0], [131.4655, 36.0], [131.476593, 29.0], [131.488602, 31.0], [131.495895, 69.0], [131.500305, 85.0], [131.506393, 45.0], [131.524506, 65.0], [131.537399, 68.0], [131.598206, 21.0], [131.616501, 28.0], [134.524796, 21.0], [137.672104, 19.0], [139.2892, 20.0], [139.505203, 22.0], [141.529694, 20.0], [173.9552, 25.0], [175.0242, 39.0], [176.257401, 21.0], [193.035202, 999.0], [198.6978, 40.0], [211.133896, 49.0], [215.086395, 22.0], [237.171707, 19.0], [237.921707, 22.0], [244.244598, 21.0], [246.515793, 19.0], [257.468506, 23.0], [288.771698, 23.0], [294.878296, 23.0], [300.126801, 51.0], [303.970215, 22.0], [304.46759, 22.0], [328.775513, 25.0], [343.175903, 55.0], [349.099304, 19.0], [355.172394, 35.0], [365.047394, 21.0], [369.156189, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 654.3457 Da; putative annotation: N/A; putative formula: C43H46N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B1_183:scan:1795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330201", "EXTRACTSCAN": "8662", "SCANS": "8662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r71-9600200000-95269b44f309578941f8"}, "peaks": [[52.4841, 187.0], [58.503101, 213.0], [59.0131, 999.0], [64.044998, 187.0], [64.736801, 193.0], [71.0131, 591.0], [86.232498, 206.0], [89.0243, 440.0], [101.0242, 545.0], [113.024597, 520.0], [114.086403, 204.0], [114.399597, 236.0], [179.055603, 281.0], [184.692703, 209.0], [188.106995, 253.0], [245.730392, 251.0], [328.268005, 234.0], [476.713013, 226.0], [493.487701, 236.0], [497.897705, 277.0], [801.576111, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 890.4716 Da; putative annotation: N/A; putative formula: C53H66N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1069.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330202", "EXTRACTSCAN": "8663", "SCANS": "8663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mvi-9300202020-693703e9182a75af0b75"}, "peaks": [[59.012901, 944.0], [66.661797, 211.0], [71.013, 788.0], [89.023804, 390.0], [90.628899, 224.0], [91.889198, 385.0], [101.0243, 628.0], [113.0242, 346.0], [135.730698, 240.0], [179.056396, 304.0], [221.066605, 317.0], [418.205811, 256.0], [453.231903, 442.0], [466.13559, 278.0], [508.7211, 321.0], [615.282288, 999.0], [732.722107, 299.0], [845.604675, 254.0], [874.28418, 346.0], [886.641907, 305.0], [981.601013, 309.0], [1060.434204, 322.0], [1065.150635, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 58.545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I48:scan:3349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330203", "EXTRACTSCAN": "8664", "SCANS": "8664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0001109500-3833fb965213b28a7ea9"}, "peaks": [[78.960602, 45.0], [96.969902, 55.0], [128.034607, 32.0], [179.055099, 15.0], [287.140686, 38.0], [341.11499, 67.0], [383.122803, 133.0], [436.262604, 128.0], [443.139893, 100.0], [485.148804, 37.0], [503.169586, 100.0], [533.262573, 39.0], [665.218811, 999.0], [666.222412, 22.0], [674.723389, 14.0], [674.772583, 261.0], [675.263123, 87.0], [706.249207, 74.0], [723.25531, 30.0], [723.351501, 45.0], [723.604614, 90.0], [723.72937, 30.0], [723.764282, 430.0], [723.79541, 158.0], [724.217773, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 136.045 Da; putative annotation: N/A; putative formula: C8H9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:3764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330204", "EXTRACTSCAN": "8665", "SCANS": "8665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-1403025920-fe802e22f2ea955dbc9c"}, "peaks": [[59.014599, 139.0], [71.013, 84.0], [101.024399, 119.0], [113.028801, 69.0], [119.035896, 38.0], [131.034393, 75.0], [149.046494, 53.0], [161.046097, 188.0], [179.056595, 373.0], [180.066101, 47.0], [251.085999, 41.0], [323.097412, 141.0], [341.110504, 582.0], [503.172211, 293.0], [575.183411, 198.0], [656.201416, 45.0], [656.224792, 178.0], [665.216003, 906.0], [737.22998, 118.0], [761.250916, 999.0], [761.578918, 384.0], [761.617493, 108.0], [761.918274, 168.0], [783.383423, 122.0], [801.37793, 197.0], [801.417786, 148.0], [801.438171, 123.0], [801.490112, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 189.0558 Da; putative annotation: N/A; putative formula: C7H12NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089739:POOL-_1:scan:4478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330205", "EXTRACTSCAN": "8666", "SCANS": "8666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0609000000-9c4a6485633f7e6eb38e"}, "peaks": [[77.436096, 12.0], [79.957603, 25.0], [119.051399, 33.0], [136.6474, 12.0], [145.8685, 10.0], [170.004395, 21.0], [183.011093, 585.0], [184.020096, 41.0], [197.027695, 43.0], [198.034302, 14.0], [239.075104, 12.0], [298.158905, 10.0], [325.183899, 999.0], [339.202087, 39.0], [340.202301, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 254.2228 Da; putative annotation: N/A; putative formula: C12H26N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2110167_neg:scan:700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330206", "EXTRACTSCAN": "8667", "SCANS": "8667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-7905000000-77bff8d80dfb258a6c2e"}, "peaks": [[51.243401, 19.0], [54.1945, 20.0], [56.6408, 18.0], [59.013401, 334.0], [65.722603, 22.0], [68.590797, 21.0], [70.651199, 20.0], [71.013496, 178.0], [73.029404, 22.0], [83.087601, 19.0], [85.029503, 21.0], [87.008499, 26.0], [89.021301, 36.0], [89.024399, 615.0], [90.280701, 21.0], [101.024399, 389.0], [103.279999, 23.0], [107.561699, 19.0], [113.024498, 259.0], [119.035004, 268.0], [123.983101, 20.0], [131.034698, 54.0], [143.035095, 80.0], [149.044907, 34.0], [149.895004, 21.0], [161.045502, 358.0], [179.056198, 195.0], [180.990494, 21.0], [181.152603, 22.0], [235.081406, 48.0], [262.563385, 20.0], [342.267609, 22.0], [397.13501, 999.0], [433.111786, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Fumiquinazoline D (delta mass: 18.0073 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8282:scan:365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330207", "EXTRACTSCAN": "8668", "SCANS": "8668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390400000-954f4a26d6bfba95a15c"}, "peaks": [[70.287102, 32.0], [73.518303, 16.0], [145.039902, 387.0], [158.663193, 12.0], [186.063293, 23.0], [196.069595, 35.0], [199.0522, 64.0], [201.066193, 71.0], [212.079102, 30.0], [225.052704, 158.0], [240.078598, 999.0], [379.155487, 22.0], [442.153015, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 170.0949 Da; putative annotation: N/A; putative formula: C9H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D3:scan:1136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330208", "EXTRACTSCAN": "8669", "SCANS": "8669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adl-3934000000-21160fe4ac957fd46869"}, "peaks": [[53.5397, 35.0], [58.029701, 66.0], [63.758598, 27.0], [73.011703, 43.0], [74.024696, 292.0], [77.1063, 28.0], [78.959099, 43.0], [86.024803, 42.0], [99.056297, 224.0], [102.895401, 28.0], [124.675499, 26.0], [128.035202, 547.0], [135.056396, 36.0], [143.046204, 889.0], [146.046402, 33.0], [153.066895, 62.0], [160.007706, 137.0], [163.178101, 28.0], [166.098999, 32.0], [167.082108, 30.0], [176.327393, 33.0], [177.035095, 102.0], [179.045807, 222.0], [210.0896, 204.0], [254.078003, 239.0], [272.088715, 422.0], [273.849487, 34.0], [288.066711, 67.0], [306.043304, 54.0], [306.076691, 999.0], [308.070801, 45.0], [309.006012, 31.0], [333.2836, 30.0], [344.757904, 29.0], [458.348206, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 37.9735 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:2899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330209", "EXTRACTSCAN": "8670", "SCANS": "8670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-069c-0910000000-feaa5dec95294b522a24"}, "peaks": [[92.051003, 39.0], [100.0438, 282.0], [116.051003, 999.0], [142.066193, 577.0], [144.079605, 48.0], [156.070801, 353.0], [158.097504, 203.0], [183.092194, 109.0], [185.1073, 658.0], [229.098694, 610.0], [267.086487, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 441.1423 Da; putative annotation: N/A; putative formula: C23H23NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330210", "EXTRACTSCAN": "8671", "SCANS": "8671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ntl-8902000000-37aa34d0fd942f246399"}, "peaks": [[55.017899, 24.0], [57.033699, 72.0], [59.013, 529.0], [67.018097, 10.0], [71.0131, 400.0], [72.9925, 316.0], [73.028801, 96.0], [75.008102, 153.0], [79.956802, 102.0], [80.964699, 25.0], [83.013298, 27.0], [84.021103, 13.0], [85.028999, 712.0], [86.032501, 22.0], [87.008301, 103.0], [89.024002, 189.0], [92.081802, 37.0], [95.013496, 182.0], [96.959801, 41.0], [99.008499, 180.0], [101.0242, 101.0], [103.003502, 187.0], [107.042702, 12.0], [107.050102, 368.0], [108.053497, 22.0], [113.024399, 999.0], [114.027901, 43.0], [115.0037, 46.0], [117.019096, 55.0], [129.019501, 50.0], [130.065994, 132.0], [131.034897, 65.0], [133.014297, 43.0], [146.061203, 23.0], [157.014404, 38.0], [165.092102, 22.0], [174.055801, 219.0], [175.024704, 211.0], [187.006805, 110.0], [193.035202, 719.0], [194.038696, 45.0], [203.071198, 25.0], [226.018005, 33.0], [245.049896, 24.0], [248.095993, 65.0], [283.082214, 162.0], [284.08551, 21.0], [350.088287, 957.0], [351.09201, 151.0], [385.171692, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 603.2405 Da; putative annotation: N/A; putative formula: C33H37N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330211", "EXTRACTSCAN": "8672", "SCANS": "8672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-8900000000-ce55559cd6043ecb2a0a"}, "peaks": [[59.013599, 286.0], [63.743698, 106.0], [71.013901, 465.0], [72.512299, 127.0], [72.993103, 692.0], [85.0299, 442.0], [89.025002, 138.0], [95.014801, 140.0], [101.024803, 158.0], [103.0047, 208.0], [113.025497, 731.0], [116.825699, 116.0], [132.060699, 143.0], [137.202194, 119.0], [193.036102, 999.0], [205.572693, 142.0], [313.307404, 134.0], [472.157898, 125.0], [613.262024, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 84.9792 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "568.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:2070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330212", "EXTRACTSCAN": "8673", "SCANS": "8673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0090700000-928aae9180573b38e2e0"}, "peaks": [[61.988098, 13.0], [152.990799, 54.0], [227.030701, 32.0], [255.230194, 999.0], [391.218506, 13.0], [409.242706, 13.0], [483.276794, 876.0], [568.26001, 100.0], [568.414185, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 238.1931 Da; putative annotation: N/A; putative formula: C15H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_102LM_SKWA-24-3-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run147:scan:576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330213", "EXTRACTSCAN": "8674", "SCANS": "8674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-7906000000-61297e8ac82ce478874f"}, "peaks": [[57.033798, 11.0], [58.005199, 20.0], [59.013199, 118.0], [71.013298, 403.0], [72.992401, 28.0], [73.028999, 91.0], [83.013199, 32.0], [85.029099, 129.0], [87.008499, 32.0], [89.0242, 260.0], [95.013496, 24.0], [97.029503, 13.0], [99.008797, 52.0], [101.0243, 354.0], [113.024498, 256.0], [119.034897, 120.0], [125.024101, 11.0], [131.034897, 15.0], [143.035004, 40.0], [159.0298, 60.0], [161.045502, 499.0], [179.055801, 63.0], [237.186493, 17.0], [353.37149, 14.0], [399.238403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 222.0741 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:4773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330214", "EXTRACTSCAN": "8675", "SCANS": "8675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9500000000-4b1175531a2ce762918f"}, "peaks": [[56.081699, 24.0], [57.032902, 34.0], [58.004299, 36.0], [59.012199, 999.0], [65.206398, 27.0], [67.815697, 23.0], [71.012299, 806.0], [73.027901, 54.0], [82.528, 30.0], [84.221703, 29.0], [85.028099, 148.0], [89.022903, 839.0], [101.022903, 618.0], [113.022797, 241.0], [119.033401, 40.0], [130.119598, 28.0], [131.033997, 248.0], [149.044693, 248.0], [166.052902, 64.0], [179.1297, 26.0], [181.464493, 26.0], [190.660095, 32.0], [191.055099, 147.0], [223.112396, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 255.0745 Da; putative annotation: N/A; putative formula: C11H13NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:5558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330215", "EXTRACTSCAN": "8676", "SCANS": "8676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9500100000-5e9e3dd53a9d2bd9210f"}, "peaks": [[56.2243, 117.0], [57.033199, 100.0], [59.009998, 132.0], [59.012402, 932.0], [66.769402, 107.0], [67.566704, 104.0], [71.012398, 448.0], [72.991699, 953.0], [73.028099, 155.0], [85.028, 641.0], [89.022903, 395.0], [95.012703, 166.0], [101.023003, 338.0], [103.002296, 403.0], [113.023201, 999.0], [133.013306, 267.0], [193.034698, 522.0], [287.465393, 129.0], [404.120514, 236.0], [448.109314, 405.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 212.0684 Da; putative annotation: N/A; putative formula: C10H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:1807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330216", "EXTRACTSCAN": "8677", "SCANS": "8677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9521000000-752670d2300d8ae0ccdc"}, "peaks": [[59.012501, 999.0], [71.012398, 605.0], [81.032799, 167.0], [85.028, 230.0], [87.111504, 185.0], [89.023102, 258.0], [91.738197, 186.0], [95.012398, 201.0], [99.9245, 210.0], [101.022903, 278.0], [109.0644, 239.0], [111.007301, 421.0], [113.022697, 215.0], [119.033501, 222.0], [137.023193, 197.0], [165.054001, 175.0], [199.944199, 182.0], [229.071198, 353.0], [237.521393, 168.0], [260.269714, 175.0], [287.96579, 177.0], [391.124298, 508.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 88.0157 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:3550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330217", "EXTRACTSCAN": "8678", "SCANS": "8678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2960000000-412c051747d12f82480f"}, "peaks": [[55.428398, 37.0], [69.861397, 153.0], [71.069504, 36.0], [80.352402, 35.0], [82.004601, 46.0], [92.025398, 69.0], [95.012398, 107.0], [96.779602, 75.0], [97.064301, 39.0], [103.722, 32.0], [107.556099, 33.0], [108.020401, 180.0], [121.027802, 53.0], [123.007202, 55.0], [136.015305, 324.0], [151.038803, 454.0], [151.111099, 51.0], [177.054199, 115.0], [177.091003, 40.0], [179.0327, 47.0], [193.049393, 384.0], [195.0289, 41.0], [195.065994, 239.0], [195.081299, 38.0], [195.102005, 196.0], [221.116501, 47.0], [239.019501, 370.0], [239.055496, 999.0], [239.092194, 93.0], [239.128006, 199.0], [239.165497, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 684.2328 Da; putative annotation: N/A; putative formula: C38H40N2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330218", "EXTRACTSCAN": "8679", "SCANS": "8679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3409000000-b5752e08aa635fc200c5"}, "peaks": [[71.012497, 126.0], [72.991699, 15.0], [85.028099, 14.0], [87.007103, 23.0], [89.023102, 234.0], [101.0233, 122.0], [112.525299, 10.0], [113.0233, 88.0], [119.0336, 101.0], [131.033707, 17.0], [143.033798, 24.0], [149.0448, 12.0], [161.044495, 40.0], [179.055496, 118.0], [341.108887, 999.0], [342.111511, 12.0], [683.223877, 13.0], [841.249512, 11.0], [981.633423, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 192.1365 Da; putative annotation: N/A; putative formula: C10H16N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:7287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330219", "EXTRACTSCAN": "8680", "SCANS": "8680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7459000000-83168e27e34416c8debb"}, "peaks": [[58.870098, 14.0], [59.016499, 233.0], [59.025398, 86.0], [71.015999, 103.0], [71.028099, 38.0], [74.025703, 109.0], [88.043404, 64.0], [89.026299, 510.0], [101.025101, 46.0], [113.023399, 82.0], [123.049202, 40.0], [143.072998, 22.0], [147.115997, 39.0], [149.046402, 244.0], [151.118607, 11.0], [158.038696, 23.0], [163.096893, 12.0], [191.109497, 182.0], [209.119797, 53.0], [222.060898, 54.0], [254.207397, 58.0], [266.052704, 67.0], [268.061188, 15.0], [279.196503, 121.0], [280.240112, 91.0], [281.086609, 23.0], [282.092712, 69.0], [297.094208, 70.0], [297.220001, 63.0], [297.253113, 63.0], [298.145294, 47.0], [298.219513, 63.0], [323.179199, 82.0], [341.093292, 51.0], [341.113495, 50.0], [341.181488, 999.0], [341.229706, 117.0], [341.252197, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 268.1669 Da; putative annotation: N/A; putative formula: C15H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330220", "EXTRACTSCAN": "8681", "SCANS": "8681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9350000000-fd99f3f062825017dc0a"}, "peaks": [[59.018799, 546.0], [71.016602, 451.0], [87.0625, 143.0], [89.025597, 505.0], [101.025101, 102.0], [113.024902, 271.0], [119.032501, 333.0], [237.149506, 78.0], [267.160309, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: uridine|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_11:scan:2117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330221", "EXTRACTSCAN": "8682", "SCANS": "8682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-0790000000-98b82918db19a7ca82a0"}, "peaks": [[66.033798, 15.0], [82.028702, 24.0], [108.044403, 12.0], [110.023804, 595.0], [111.018997, 285.0], [117.018303, 21.0], [124.000702, 174.0], [132.029297, 21.0], [140.034393, 105.0], [152.0345, 202.0], [153.029694, 131.0], [182.045197, 17.0], [193.022507, 20.0], [200.056, 746.0], [243.062103, 999.0], [260.022888, 61.0], [282.005188, 122.0], [325.184204, 148.0], [325.311005, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 438.0795 Da; putative annotation: N/A; putative formula: C17H14N10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330222", "EXTRACTSCAN": "8683", "SCANS": "8683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-9621000000-6e494f2378f60469f1d4"}, "peaks": [[78.957603, 999.0], [96.968201, 489.0], [110.034698, 38.0], [113.0345, 11.0], [133.014206, 103.0], [138.979095, 19.0], [150.041, 703.0], [150.050293, 10.0], [150.978897, 17.0], [158.924393, 87.0], [174.978806, 44.0], [192.9897, 35.0], [211.000504, 275.0], [216.051697, 11.0], [230.008606, 49.0], [246.062805, 18.0], [272.957001, 37.0], [304.033203, 23.0], [322.044312, 124.0], [344.039795, 70.0], [362.050507, 33.0], [383.999512, 23.0], [388.05191, 11.0], [569.114075, 29.0], [587.12738, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 726.2416 Da; putative annotation: N/A; putative formula: C52H38S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330223", "EXTRACTSCAN": "8684", "SCANS": "8684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbi-6910000000-5ee17c0320af372e6041"}, "peaks": [[71.012398, 553.0], [72.9916, 31.0], [73.028, 89.0], [81.032997, 16.0], [83.012398, 49.0], [85.028099, 161.0], [87.007401, 125.0], [89.023003, 999.0], [91.7994, 20.0], [95.012497, 42.0], [97.027901, 47.0], [99.007202, 73.0], [101.023003, 793.0], [101.0299, 15.0], [111.007202, 25.0], [113.014999, 14.0], [113.023003, 506.0], [113.031197, 13.0], [119.0336, 445.0], [121.028297, 15.0], [125.023102, 205.0], [129.017502, 16.0], [131.033798, 115.0], [139.039307, 21.0], [141.018005, 17.0], [143.033798, 149.0], [149.044296, 37.0], [159.028595, 13.0], [161.044296, 233.0], [167.034103, 18.0], [179.054993, 478.0], [180.057693, 16.0], [185.044693, 21.0], [193.069901, 64.0], [203.056, 17.0], [221.065796, 528.0], [222.068695, 16.0], [245.066605, 29.0], [249.061707, 24.0], [263.076385, 30.0], [337.113892, 13.0], [355.124695, 87.0], [383.118896, 181.0], [407.119202, 16.0], [425.129608, 18.0], [517.178406, 63.0], [545.171875, 25.0], [679.227417, 28.0], [736.918091, 14.0], [841.288574, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 194.0594 Da; putative annotation: N/A; putative formula: C11H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330224", "EXTRACTSCAN": "8685", "SCANS": "8685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-2901000000-bb72df7317c98531c61f"}, "peaks": [[57.034698, 43.0], [59.014099, 130.0], [71.014099, 98.0], [72.993202, 19.0], [73.0298, 12.0], [75.009102, 218.0], [85.0298, 153.0], [87.009102, 91.0], [89.024597, 43.0], [97.0299, 14.0], [99.009102, 127.0], [101.024498, 26.0], [113.025398, 12.0], [117.0196, 11.0], [117.034798, 12.0], [121.0299, 75.0], [123.0457, 31.0], [129.019897, 219.0], [134.037903, 229.0], [141.019806, 21.0], [149.061493, 66.0], [159.031097, 57.0], [175.040894, 54.0], [177.041199, 999.0], [178.028793, 12.0], [191.072098, 34.0], [193.028595, 18.0], [193.051407, 726.0], [193.074097, 22.0], [195.051895, 823.0], [209.064804, 32.0], [209.087296, 82.0], [235.062302, 41.0], [249.063095, 80.0], [295.083313, 36.0], [353.090698, 27.0], [370.868713, 18.0], [371.099487, 532.0], [371.185089, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 298.157 Da; putative annotation: N/A; putative formula: C19H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C2:scan:1016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330225", "EXTRACTSCAN": "8686", "SCANS": "8686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9504100000-c62525a2461b485c4d4e"}, "peaks": [[54.315201, 38.0], [54.408199, 40.0], [57.033901, 58.0], [59.013199, 921.0], [71.013298, 551.0], [73.028999, 84.0], [75.675301, 39.0], [85.028999, 70.0], [89.0242, 534.0], [92.967598, 52.0], [101.024399, 472.0], [113.024696, 178.0], [115.719704, 54.0], [119.035004, 192.0], [125.097198, 76.0], [144.329498, 50.0], [149.061096, 221.0], [175.637604, 59.0], [190.014801, 59.0], [213.419693, 48.0], [297.149689, 126.0], [315.160004, 999.0], [372.240509, 58.0], [379.839111, 54.0], [395.315399, 49.0], [477.213013, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 288.085 Da; putative annotation: N/A; putative formula: C15H17N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330226", "EXTRACTSCAN": "8687", "SCANS": "8687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9808100000-f7355e830ddbfc9eb006"}, "peaks": [[71.012398, 189.0], [71.048599, 11.0], [73.028099, 24.0], [85.028, 35.0], [87.007301, 171.0], [89.023003, 381.0], [95.012497, 12.0], [99.043701, 181.0], [101.023003, 228.0], [111.007401, 11.0], [113.023102, 145.0], [119.033699, 164.0], [125.023102, 58.0], [131.033707, 24.0], [143.033798, 80.0], [149.044205, 19.0], [161.044495, 45.0], [179.055206, 160.0], [341.108887, 999.0], [429.124512, 16.0], [441.161896, 19.0], [485.151306, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 477.354 Da; putative annotation: N/A; putative formula: C31H47N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22PLUS_NEG:scan:5095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330227", "EXTRACTSCAN": "8688", "SCANS": "8688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-5420901000-c6cee8610c4d493b44d2"}, "peaks": [[59.013802, 341.0], [64.188202, 42.0], [71.013802, 151.0], [78.959198, 90.0], [89.024399, 279.0], [101.024803, 176.0], [104.842003, 46.0], [113.024498, 101.0], [119.035004, 151.0], [129.994598, 43.0], [139.590698, 50.0], [152.995605, 88.0], [159.104202, 77.0], [253.217606, 247.0], [285.208405, 66.0], [286.210205, 88.0], [335.395203, 48.0], [431.352905, 256.0], [432.35611, 999.0], [476.345001, 288.0], [656.405518, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 184.0285 Da; putative annotation: N/A; putative formula: C8H9O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89RZM_GW-4579-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run579:scan:2727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330228", "EXTRACTSCAN": "8689", "SCANS": "8689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-3901300000-f8836abaf9f49eead5db"}, "peaks": [[58.005299, 37.0], [59.0131, 175.0], [66.149101, 27.0], [71.013298, 358.0], [85.029198, 117.0], [87.008698, 41.0], [89.024101, 279.0], [97.029297, 49.0], [99.008202, 29.0], [101.024498, 158.0], [107.538399, 29.0], [108.021698, 561.0], [109.029701, 56.0], [113.0242, 117.0], [119.034897, 137.0], [125.024101, 159.0], [143.035202, 71.0], [149.559799, 36.0], [161.045502, 58.0], [164.048492, 64.0], [165.055496, 999.0], [179.055405, 122.0], [186.236298, 33.0], [221.065903, 58.0], [227.503998, 33.0], [263.075989, 68.0], [307.126007, 34.0], [323.098297, 438.0], [400.107208, 35.0], [489.1604, 904.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 270.0892 Da; putative annotation: N/A; putative formula: C16H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_108RM_SKWD-24-1-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run896:scan:2238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330229", "EXTRACTSCAN": "8690", "SCANS": "8690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5839300000-9756801d0d94123f448b"}, "peaks": [[50.115799, 14.0], [53.418201, 13.0], [59.013199, 106.0], [71.013397, 170.0], [72.992699, 24.0], [85.029404, 28.0], [89.0242, 241.0], [93.0345, 70.0], [101.0242, 151.0], [113.024399, 82.0], [119.035103, 164.0], [121.029198, 54.0], [125.0243, 106.0], [126.5644, 18.0], [131.034607, 25.0], [137.024506, 175.0], [143.035095, 37.0], [161.045898, 42.0], [179.056107, 100.0], [199.077393, 28.0], [203.4039, 19.0], [209.094193, 45.0], [221.066299, 117.0], [227.071304, 200.0], [263.076385, 43.0], [323.098206, 999.0], [350.697815, 22.0], [368.061798, 20.0], [388.481415, 21.0], [443.119385, 347.0], [457.015198, 22.0], [551.174194, 48.0], [574.869812, 25.0], [611.177673, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 78.0317 Da; putative annotation: N/A; putative formula: C3H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run566:scan:2231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330230", "EXTRACTSCAN": "8691", "SCANS": "8691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0600090000-2a5a67120ff89f95a0ca"}, "peaks": [[83.050201, 52.0], [109.029503, 27.0], [111.045197, 53.0], [121.029503, 391.0], [123.045197, 63.0], [137.024399, 102.0], [155.035004, 104.0], [187.061203, 50.0], [202.078796, 24.0], [405.119293, 68.0], [421.114288, 11.0], [527.155579, 999.0], [527.193298, 12.0], [573.161377, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 146.0365 Da; putative annotation: p-Coumaric acid; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330231", "EXTRACTSCAN": "8692", "SCANS": "8692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1900000000-f84c6f3fd47886d018b8"}, "peaks": [[57.033199, 20.0], [59.012402, 41.0], [71.012497, 26.0], [72.991501, 31.0], [75.007301, 245.0], [79.9394, 11.0], [82.959602, 16.0], [85.028, 36.0], [87.007202, 24.0], [89.023102, 19.0], [91.797302, 11.0], [91.802002, 13.0], [99.007103, 22.0], [101.022797, 18.0], [119.039902, 16.0], [119.048798, 752.0], [119.057602, 21.0], [121.028, 13.0], [121.4515, 10.0], [129.018097, 61.0], [135.043594, 54.0], [147.028503, 118.0], [149.044403, 26.0], [161.023895, 21.0], [163.038895, 999.0], [165.018494, 16.0], [165.039307, 598.0], [165.053406, 21.0], [179.033905, 22.0], [182.020493, 25.0], [197.044296, 28.0], [227.034103, 22.0], [259.949707, 12.0], [267.065704, 41.0], [311.05481, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 310.1052 Da; putative annotation: 3-(4-Hydroxyphenyl)-3-oxopropyl .beta.-D-glucopyranoside; putative formula: C15H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:11006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330232", "EXTRACTSCAN": "8693", "SCANS": "8693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2669000000-251f7021f31cce9d4598"}, "peaks": [[61.987801, 36.0], [71.013496, 15.0], [83.050003, 309.0], [84.053398, 14.0], [109.029602, 79.0], [121.029602, 348.0], [122.032997, 26.0], [147.045197, 171.0], [148.048492, 16.0], [161.060806, 89.0], [179.071396, 91.0], [180.0746, 12.0], [189.055801, 18.0], [205.087006, 829.0], [206.090302, 115.0], [217.087204, 17.0], [327.12381, 999.0], [328.127106, 231.0], [329.130096, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 470.1529 Da; putative annotation: (2E)-3-(4-((2-O-((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranosyl)oxy)-3-methoxyphenyl)prop-2-enoic acid; putative formula: C21H26O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330233", "EXTRACTSCAN": "8694", "SCANS": "8694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900001000-44f4eced87c922009321"}, "peaks": [[128.034607, 16.0], [133.619995, 11.0], [134.034393, 103.0], [149.061996, 65.0], [160.014404, 43.0], [175.0345, 13.0], [175.039597, 26.0], [176.044495, 13.0], [178.025208, 125.0], [193.049194, 999.0], [193.083603, 21.0], [194.051895, 44.0], [206.047501, 14.0], [261.112793, 66.0], [487.138092, 32.0], [663.195801, 62.0], [663.242981, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 460.159 Da; putative annotation: Kelampayoside A; putative formula: C20H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096905_n:scan:828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330234", "EXTRACTSCAN": "8695", "SCANS": "8695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0551-9700000000-684a3c0d96e465a88bfe"}, "peaks": [[53.974899, 23.0], [54.5872, 21.0], [54.6576, 24.0], [58.503601, 25.0], [59.009602, 34.0], [59.012402, 535.0], [66.605103, 25.0], [71.012398, 495.0], [73.027901, 75.0], [84.384399, 28.0], [85.027901, 82.0], [89.0177, 60.0], [89.023102, 999.0], [97.028099, 54.0], [99.007202, 130.0], [101.023201, 231.0], [108.173798, 30.0], [113.023201, 171.0], [119.033501, 81.0], [125.023201, 521.0], [127.0392, 33.0], [131.033798, 247.0], [131.070404, 48.0], [143.033707, 73.0], [149.044693, 404.0], [168.042007, 101.0], [182.702301, 34.0], [183.065399, 118.0], [211.097702, 32.0], [233.066193, 52.0], [293.088287, 70.0], [323.099213, 90.0], [341.604614, 34.0], [347.098785, 69.0], [425.130615, 63.0], [435.512909, 40.0], [480.301788, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 72.0206 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T3-2-E139_IR002_123:scan:2291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330235", "EXTRACTSCAN": "8696", "SCANS": "8696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9100000000-c12deca12d1be8b350bd"}, "peaks": [[56.960201, 162.0], [59.0121, 745.0], [60.6059, 209.0], [64.883598, 147.0], [71.0121, 999.0], [73.027901, 224.0], [85.027603, 197.0], [89.022697, 238.0], [94.372803, 201.0], [99.007301, 288.0], [99.941704, 174.0], [101.022903, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 302.1326 Da; putative annotation: (5Z)-3-(.beta.-D-Glucopyranosyloxy)oct-5-enoic acid; putative formula: C14H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:5963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330236", "EXTRACTSCAN": "8697", "SCANS": "8697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6902000000-edddfe60e40ca90b89de"}, "peaks": [[54.585999, 12.0], [55.017601, 38.0], [56.496601, 10.0], [57.033199, 27.0], [59.012402, 894.0], [69.032799, 15.0], [71.012299, 206.0], [76.672798, 12.0], [78.957497, 18.0], [80.3396, 11.0], [82.028297, 14.0], [83.012497, 60.0], [85.027802, 156.0], [86.217201, 11.0], [87.007103, 46.0], [89.022797, 281.0], [89.028702, 17.0], [95.012497, 19.0], [100.038696, 999.0], [101.022697, 626.0], [102.482201, 12.0], [107.062103, 11.0], [107.631104, 10.0], [112.038498, 20.0], [113.022697, 139.0], [113.902298, 12.0], [119.033203, 427.0], [129.017807, 30.0], [142.049103, 71.0], [152.994598, 16.0], [157.012695, 51.0], [160.059799, 100.0], [170.252197, 12.0], [194.937698, 31.0], [217.002304, 26.0], [220.081406, 46.0], [223.695297, 15.0], [276.940094, 45.0], [301.127197, 564.0], [302.131805, 23.0], [317.904114, 12.0], [358.891907, 25.0], [358.944305, 16.0], [461.864594, 28.0], [479.872314, 24.0], [522.214294, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 144.0427 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_189NEG:scan:2276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330237", "EXTRACTSCAN": "8698", "SCANS": "8698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-9802000000-0993f427957eda081c65"}, "peaks": [[53.2812, 67.0], [53.630402, 89.0], [61.7253, 70.0], [64.326302, 69.0], [68.492104, 72.0], [71.014099, 371.0], [72.993301, 118.0], [73.0298, 120.0], [73.966599, 63.0], [75.009003, 155.0], [83.014198, 88.0], [85.030098, 642.0], [85.309799, 71.0], [87.009399, 480.0], [87.0457, 564.0], [90.612503, 71.0], [95.014198, 322.0], [99.009499, 359.0], [101.024902, 130.0], [103.004303, 78.0], [106.846199, 67.0], [112.986298, 123.0], [113.025299, 999.0], [115.004303, 118.0], [115.036697, 98.0], [115.040802, 900.0], [125.025101, 128.0], [136.895203, 76.0], [143.035904, 360.0], [172.965103, 82.0], [175.026001, 163.0], [183.028702, 168.0], [193.036697, 125.0], [265.108093, 80.0], [319.069794, 883.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 244.0705 Da; putative annotation: Asp-Glu; putative formula: C9H12N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_37_Top10_NEG:scan:3855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330238", "EXTRACTSCAN": "8699", "SCANS": "8699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0940000000-470be3aa3cca27f15df2"}, "peaks": [[82.029602, 23.0], [82.030296, 23.0], [83.014198, 17.0], [110.022202, 46.0], [110.0233, 100.0], [110.024399, 158.0], [110.025497, 161.0], [110.026604, 103.0], [110.027702, 49.0], [111.019402, 22.0], [111.0205, 24.0], [111.021599, 18.0], [113.0242, 22.0], [113.025398, 21.0], [140.032394, 21.0], [140.033997, 42.0], [140.035599, 61.0], [140.037201, 52.0], [140.038696, 31.0], [153.024399, 60.0], [153.026199, 254.0], [153.028, 580.0], [153.0298, 932.0], [153.031601, 999.0], [153.033401, 672.0], [153.035095, 348.0], [153.036896, 109.0], [153.038696, 41.0], [153.040497, 28.0], [153.044403, 17.0], [182.024902, 36.0], [182.027298, 61.0], [182.029602, 71.0], [182.031906, 52.0], [182.034195, 30.0], [183.036606, 54.0], [183.039001, 95.0], [183.041306, 119.0], [183.043701, 90.0], [183.046005, 52.0], [183.048401, 19.0], [243.050705, 53.0], [243.054306, 208.0], [243.057907, 423.0], [243.061493, 646.0], [243.065094, 623.0], [243.068695, 396.0], [243.072296, 186.0], [243.075897, 55.0], [243.079498, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 174.0157 Da; putative annotation: D-Saccharic acid 1,4-lactone; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330239", "EXTRACTSCAN": "8700", "SCANS": "8700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9200000000-f9d3e37f7f7a8818e7f1"}, "peaks": [[55.019001, 40.0], [57.034599, 19.0], [58.006302, 88.0], [59.011002, 15.0], [59.013901, 999.0], [59.017399, 20.0], [65.5448, 15.0], [71.014, 894.0], [72.993202, 146.0], [83.014099, 32.0], [85.029701, 131.0], [87.009003, 33.0], [89.018097, 17.0], [89.019203, 11.0], [89.024597, 684.0], [95.014099, 30.0], [96.646698, 15.0], [99.008499, 63.0], [101.024498, 391.0], [113.024498, 234.0], [119.035103, 239.0], [131.035797, 19.0], [143.034805, 18.0], [157.703705, 14.0], [212.224701, 12.0], [217.2146, 20.0], [228.198502, 15.0], [258.828308, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 184.0595 Da; putative annotation: N/A; putative formula: C6H8N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine91_Top10_NEG:scan:3681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330240", "EXTRACTSCAN": "8701", "SCANS": "8701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5900000000-7bfe61f2276fce78ac45"}, "peaks": [[59.013302, 15.0], [71.012398, 20.0], [71.013, 36.0], [71.013603, 51.0], [71.014099, 42.0], [71.014702, 24.0], [72.9916, 32.0], [72.992203, 62.0], [72.992798, 89.0], [72.993401, 78.0], [72.993896, 47.0], [72.994499, 18.0], [75.005898, 16.0], [75.0065, 49.0], [75.007103, 159.0], [75.007797, 306.0], [75.0084, 454.0], [75.009003, 422.0], [75.009598, 263.0], [75.010201, 115.0], [75.010803, 27.0], [85.039803, 27.0], [85.040497, 41.0], [85.041298, 39.0], [85.042, 24.0], [87.008499, 15.0], [113.0243, 16.0], [113.025497, 16.0], [117.017601, 24.0], [117.018799, 40.0], [117.019997, 43.0], [117.021202, 28.0], [135.024094, 36.0], [135.025604, 147.0], [135.0271, 453.0], [135.028595, 775.0], [135.030106, 999.0], [135.031601, 770.0], [135.033096, 451.0], [135.0345, 152.0], [135.035995, 45.0], [135.037506, 14.0], [147.017502, 17.0], [147.019196, 15.0], [183.054001, 14.0], [319.094208, 15.0], [319.099609, 28.0], [319.105011, 38.0], [319.110413, 30.0], [319.115814, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 145.0846 Da; putative annotation: N/A; putative formula: C5H11N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:4761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330241", "EXTRACTSCAN": "8702", "SCANS": "8702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3911000000-19e762fc0ba6e4d00f45"}, "peaks": [[54.1703, 24.0], [54.252201, 26.0], [55.690201, 24.0], [58.319302, 23.0], [59.0131, 74.0], [69.561501, 31.0], [69.593002, 24.0], [69.596603, 24.0], [71.013496, 207.0], [73.028999, 74.0], [78.056297, 23.0], [79.646202, 27.0], [79.998901, 28.0], [83.013603, 28.0], [89.024101, 213.0], [89.720299, 22.0], [97.029404, 103.0], [97.353401, 25.0], [101.024399, 296.0], [102.056297, 180.0], [108.9151, 28.0], [113.024399, 90.0], [115.321404, 24.0], [119.034798, 97.0], [119.861603, 24.0], [122.160202, 23.0], [125.024498, 29.0], [127.0513, 31.0], [129.115295, 23.0], [129.940308, 24.0], [143.035095, 125.0], [144.078003, 242.0], [161.045502, 999.0], [179.056, 444.0], [192.7099, 25.0], [193.195404, 29.0], [193.583206, 26.0], [193.659897, 30.0], [193.737793, 29.0], [210.772903, 29.0], [221.067001, 255.0], [263.077393, 74.0], [281.087189, 116.0], [306.495209, 26.0], [319.65741, 31.0], [341.108887, 336.0], [435.374207, 32.0], [486.193512, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 674.2099 Da; putative annotation: N/A; putative formula: C40H30N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330242", "EXTRACTSCAN": "8703", "SCANS": "8703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-6910000000-1cf7414fae00f89419de"}, "peaks": [[59.013, 511.0], [71.012901, 783.0], [73.028702, 289.0], [85.028503, 533.0], [89.023499, 824.0], [101.023201, 499.0], [101.719803, 324.0], [113.0233, 970.0], [131.033798, 999.0], [131.070404, 970.0], [191.056595, 454.0], [215.591797, 271.0], [228.010193, 288.0], [309.190186, 275.0], [541.419373, 278.0], [665.828003, 332.0], [731.426575, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(16:0_20:4) - [3-(hexadecanoyloxy)-2-[icosa-5.8.11.14-tetraenoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 81.9886 Da; putative annotation: N/A; putative formula: C4H2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_32.119:scan:1249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330243", "EXTRACTSCAN": "8704", "SCANS": "8704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000000090-bbb56cb97cb4eafa7aa3"}, "peaks": [[241.012695, 28.0], [255.231796, 28.0], [303.234192, 41.0], [391.221893, 29.0], [553.267273, 31.0], [772.501221, 12.0], [857.508789, 999.0], [939.518372, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 186.0493 Da; putative annotation: N/A; putative formula: C6H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL45:scan:1538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330244", "EXTRACTSCAN": "8705", "SCANS": "8705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9700000000-860f2d37a50e90c83b6b"}, "peaks": [[57.035599, 142.0], [59.014301, 999.0], [68.9963, 93.0], [71.013901, 274.0], [85.029602, 81.0], [87.008698, 47.0], [89.0233, 547.0], [97.0308, 222.0], [99.005302, 100.0], [99.046997, 162.0], [101.024101, 63.0], [112.986603, 106.0], [113.0242, 399.0], [115.040497, 27.0], [119.033401, 109.0], [131.035004, 86.0], [131.073502, 29.0], [143.037292, 135.0], [161.045303, 159.0], [179.056, 335.0], [184.001404, 68.0], [185.044495, 714.0], [305.054199, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 83.9848 Da; putative annotation: N/A; putative formula: C3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330245", "EXTRACTSCAN": "8706", "SCANS": "8706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9630000000-354daa6ad1396f04cf99"}, "peaks": [[59.012901, 890.0], [71.012802, 686.0], [73.028198, 223.0], [75.007698, 357.0], [75.158997, 195.0], [85.028397, 226.0], [88.039398, 175.0], [89.023399, 342.0], [90.720497, 200.0], [91.038696, 300.0], [101.023201, 227.0], [101.3666, 196.0], [128.0336, 192.0], [130.624603, 211.0], [133.049698, 289.0], [158.043503, 182.0], [164.070007, 372.0], [186.318298, 218.0], [191.034897, 207.0], [191.082504, 390.0], [235.078903, 999.0], [235.1064, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 190.0478 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330246", "EXTRACTSCAN": "8707", "SCANS": "8707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-8923000000-161fbcbb19dec78ff706"}, "peaks": [[59.012699, 389.0], [68.7099, 27.0], [71.012802, 441.0], [72.991997, 32.0], [73.028297, 35.0], [75.007698, 119.0], [82.385803, 26.0], [85.028503, 81.0], [87.007797, 221.0], [89.016998, 36.0], [89.023399, 999.0], [97.003304, 43.0], [97.028603, 58.0], [99.007698, 40.0], [101.023499, 230.0], [101.127602, 31.0], [111.0075, 70.0], [113.023399, 660.0], [115.038803, 32.0], [119.033997, 146.0], [125.023598, 49.0], [128.033905, 32.0], [129.018494, 70.0], [131.034195, 112.0], [135.514801, 25.0], [141.018402, 59.0], [143.034302, 180.0], [149.044693, 46.0], [154.061493, 29.0], [159.029404, 81.0], [161.0448, 416.0], [179.055298, 227.0], [191.054703, 64.0], [195.050797, 54.0], [211.485001, 27.0], [219.051697, 32.0], [221.066299, 33.0], [232.593796, 26.0], [233.066193, 71.0], [237.063004, 31.0], [240.036102, 259.0], [254.7444, 30.0], [275.501495, 30.0], [279.046906, 128.0], [291.076202, 32.0], [309.083588, 45.0], [323.058289, 46.0], [323.098206, 389.0], [369.102509, 428.0], [369.148712, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 88.0521 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:3727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330247", "EXTRACTSCAN": "8708", "SCANS": "8708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5900000000-cecb7cca21983e02616b"}, "peaks": [[59.012699, 213.0], [71.012802, 76.0], [85.028603, 135.0], [89.023499, 543.0], [101.023499, 280.0], [113.023201, 58.0], [131.034393, 102.0], [161.045502, 45.0], [163.060394, 999.0], [163.075806, 52.0], [180.065598, 48.0], [251.077698, 58.0], [251.105392, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 190.0844 Da; putative annotation: N/A; putative formula: C8H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330248", "EXTRACTSCAN": "8709", "SCANS": "8709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9722000000-0f00fa1d0d33a3832d2e"}, "peaks": [[57.033699, 19.0], [59.0093, 22.0], [59.012798, 880.0], [61.987301, 34.0], [69.534798, 18.0], [71.012802, 671.0], [72.992302, 26.0], [73.028503, 185.0], [75.007797, 27.0], [78.958, 37.0], [83.012604, 88.0], [85.028503, 234.0], [87.007698, 67.0], [88.039398, 21.0], [89.023399, 842.0], [89.028099, 16.0], [89.0298, 20.0], [97.028702, 23.0], [99.007599, 64.0], [101.023399, 999.0], [108.565399, 19.0], [111.0075, 30.0], [113.015297, 28.0], [113.023399, 333.0], [115.0028, 27.0], [119.033997, 253.0], [124.407997, 17.0], [125.024002, 22.0], [128.034195, 23.0], [131.033997, 225.0], [131.070801, 23.0], [143.033798, 35.0], [149.044693, 52.0], [159.028503, 25.0], [161.0448, 137.0], [163.060699, 68.0], [177.076202, 356.0], [179.055496, 41.0], [207.070404, 21.0], [207.087006, 844.0], [207.109894, 24.0], [221.705994, 21.0], [221.727203, 16.0], [229.095596, 17.0], [241.011993, 70.0], [316.001099, 15.0], [338.988403, 24.0], [339.08139, 34.0], [339.129486, 772.0], [339.177399, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 585.1864 Da; putative annotation: N/A; putative formula: C24H47N3O-1S7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "734.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330249", "EXTRACTSCAN": "8710", "SCANS": "8710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9720000000-3505d6423d3d498a5218"}, "peaks": [[54.8652, 276.0], [56.871799, 254.0], [58.32, 220.0], [59.012901, 739.0], [59.486301, 238.0], [60.7477, 212.0], [71.012901, 998.0], [73.028503, 770.0], [85.028198, 556.0], [85.974701, 229.0], [89.023598, 985.0], [101.023598, 751.0], [113.023697, 593.0], [128.034302, 567.0], [131.034393, 999.0], [136.999893, 235.0], [147.785202, 232.0], [149.045395, 334.0], [150.246201, 263.0], [165.902206, 255.0], [168.178299, 243.0], [221.651703, 512.0], [263.075012, 260.0], [275.248901, 240.0], [280.710907, 243.0], [431.126709, 286.0], [435.1633, 230.0], [632.231873, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 414.129 Da; putative annotation: N/A; putative formula: C26H22O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330250", "EXTRACTSCAN": "8711", "SCANS": "8711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-6940000000-ca2e95d729c6bced3791"}, "peaks": [[57.0336, 13.0], [58.568298, 10.0], [59.012901, 178.0], [66.917, 10.0], [69.357803, 13.0], [71.0131, 71.0], [71.318298, 10.0], [75.008102, 151.0], [85.028999, 420.0], [85.033897, 21.0], [87.0084, 48.0], [87.177101, 12.0], [89.024101, 28.0], [93.6362, 10.0], [95.013496, 177.0], [99.008598, 142.0], [102.306503, 11.0], [103.003601, 57.0], [107.050003, 220.0], [107.742798, 13.0], [113.024399, 999.0], [114.028099, 15.0], [115.0037, 25.0], [117.0196, 64.0], [119.1922, 12.0], [129.019501, 47.0], [157.014404, 20.0], [175.024597, 202.0], [194.0457, 13.0], [197.828003, 14.0], [216.028397, 24.0], [265.07019, 26.0], [283.082397, 663.0], [284.087189, 48.0], [301.227692, 12.0], [332.287292, 12.0], [349.053589, 104.0], [502.828308, 13.0], [589.15033, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (17E)-3-((3-O-Hexopyranosylhexopyranosyl)oxy)-14-hydroxycarda-5,17-dienolide (delta mass: 742.3609 Da; putative annotation: N/A; putative formula: C40H51N6O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1437.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_RC2_01_8476:scan:323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330251", "EXTRACTSCAN": "8712", "SCANS": "8712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1631009000-b3f0217b8c1da5ad3c80"}, "peaks": [[87.008301, 24.0], [89.024002, 151.0], [97.0289, 49.0], [99.008904, 18.0], [101.025902, 122.0], [113.024498, 82.0], [119.033699, 55.0], [131.036697, 82.0], [143.040802, 41.0], [159.029495, 38.0], [159.639999, 18.0], [161.045807, 207.0], [165.049805, 22.0], [178.987701, 18.0], [179.055405, 309.0], [180.974899, 17.0], [200.993195, 13.0], [221.067703, 390.0], [263.047791, 16.0], [263.078613, 111.0], [263.348389, 13.0], [306.865509, 18.0], [324.441589, 15.0], [328.079315, 12.0], [332.152008, 16.0], [334.080292, 12.0], [345.014801, 14.0], [353.216095, 14.0], [372.227203, 18.0], [373.126495, 12.0], [373.466003, 13.0], [385.213104, 17.0], [486.825714, 11.0], [533.280823, 21.0], [573.866028, 13.0], [693.342529, 24.0], [694.465088, 17.0], [695.331787, 999.0], [696.053284, 16.0], [696.269226, 11.0], [696.338013, 237.0], [697.33252, 68.0], [699.487976, 14.0], [720.328674, 20.0], [731.316589, 31.0], [741.351074, 12.0], [793.285889, 11.0], [799.527588, 18.0], [1104.025146, 17.0], [1153.079712, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-His (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:8649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330252", "EXTRACTSCAN": "8713", "SCANS": "8713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9720000000-8665bcc72604b5f3cfd1"}, "peaks": [[67.0299, 38.0], [73.039703, 72.0], [73.040001, 213.0], [73.040298, 365.0], [73.040604, 464.0], [73.040901, 352.0], [73.041199, 201.0], [73.041496, 62.0], [74.024002, 78.0], [74.0243, 140.0], [74.024597, 192.0], [74.024902, 156.0], [74.0252, 91.0], [80.037498, 56.0], [80.037804, 76.0], [80.0382, 61.0], [80.038498, 35.0], [81.0448, 84.0], [81.045097, 216.0], [81.045502, 358.0], [81.045799, 422.0], [81.046204, 304.0], [81.046501, 167.0], [81.046898, 52.0], [93.044899, 71.0], [93.045303, 127.0], [93.045799, 175.0], [93.046204, 148.0], [93.0466, 88.0], [110.070099, 37.0], [110.070702, 150.0], [110.071198, 455.0], [110.0718, 778.0], [110.072304, 999.0], [110.0728, 767.0], [110.073402, 446.0], [110.073898, 148.0], [110.074501, 42.0], [154.060593, 51.0], [154.061493, 90.0], [154.062393, 115.0], [154.063293, 86.0], [154.064301, 47.0], [167.094299, 36.0], [211.080597, 103.0], [211.082001, 201.0], [211.083496, 299.0], [211.0849, 282.0], [211.086395, 175.0], [211.087799, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-His (delta mass: 119.9595 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:1_b1t1_blank:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330253", "EXTRACTSCAN": "8714", "SCANS": "8714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1590000000-779d0562e0a9ec6ed860"}, "peaks": [[59.2733, 45.0], [71.722397, 43.0], [81.044601, 54.0], [93.044701, 60.0], [110.071404, 306.0], [121.7771, 43.0], [129.102402, 107.0], [130.086105, 84.0], [154.061493, 206.0], [166.551498, 43.0], [169.0979, 102.0], [205.144806, 50.0], [223.156906, 165.0], [232.395096, 87.0], [260.887299, 41.0], [267.146301, 999.0], [302.692505, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-5E,7Z,10Z,13Z,16Z,19Z-docosahexaenoic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:12_DHA_acid_H2O2_phosphite:scan:4300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330254", "EXTRACTSCAN": "8715", "SCANS": "8715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7o-2947100000-b4f56efd22d7c5d7fb52"}, "peaks": [[61.1301, 29.0], [71.050003, 193.0], [81.968002, 28.0], [84.990402, 35.0], [85.626503, 27.0], [85.915199, 32.0], [87.226997, 27.0], [97.797501, 31.0], [101.0242, 867.0], [101.685402, 37.0], [115.039902, 81.0], [127.040001, 35.0], [129.057907, 33.0], [133.102203, 164.0], [135.117798, 68.0], [162.356293, 37.0], [174.2724, 33.0], [241.196198, 50.0], [242.750397, 33.0], [281.227814, 509.0], [299.238586, 39.0], [325.217499, 127.0], [343.228302, 999.0], [365.880798, 37.0], [373.404297, 32.0], [406.542114, 34.0], [411.215912, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 694.433 Da; putative annotation: N/A; putative formula: C41H50N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1014.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330255", "EXTRACTSCAN": "8716", "SCANS": "8716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0609000000-a4fe7e7fe15f17229656"}, "peaks": [[126.090897, 13.0], [130.085907, 43.0], [161.0961, 12.0], [163.111603, 637.0], [191.106903, 20.0], [276.196594, 64.0], [320.186493, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 360.1272 Da; putative annotation: N/A; putative formula: C15H25N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E6_509:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330256", "EXTRACTSCAN": "8717", "SCANS": "8717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-2900000000-3745e25b566939307052"}, "peaks": [[57.988899, 23.0], [58.610802, 27.0], [59.013302, 268.0], [71.013298, 33.0], [86.240196, 27.0], [89.024002, 72.0], [101.024101, 50.0], [102.997299, 58.0], [103.0037, 689.0], [117.251602, 30.0], [119.0354, 32.0], [193.0354, 999.0], [284.250092, 30.0], [302.999603, 30.0], [373.59729, 33.0], [404.757507, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3-Benzenediol, 4-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-5-pentyl- (delta mass: 332.2739 Da; putative annotation: N/A; putative formula: C21H37N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.491000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_A5_149:scan:2749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330257", "EXTRACTSCAN": "8718", "SCANS": "8718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1309000000-94f06d9cc7da0e49fb4a"}, "peaks": [[56.2817, 21.0], [60.582802, 21.0], [64.625099, 28.0], [68.169899, 24.0], [68.551498, 24.0], [70.952301, 24.0], [72.051498, 24.0], [79.054802, 68.0], [107.049896, 143.0], [134.1362, 27.0], [138.263702, 25.0], [173.097107, 37.0], [179.107407, 221.0], [245.154999, 122.0], [311.201508, 177.0], [313.217194, 999.0], [315.234192, 69.0], [645.524414, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 204.0796 Da; putative annotation: N/A; putative formula: C5H12N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B7:scan:689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330258", "EXTRACTSCAN": "8719", "SCANS": "8719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-2900000000-78113e945c705e7fe23b"}, "peaks": [[59.0131, 38.0], [71.013298, 275.0], [73.028999, 82.0], [83.013496, 21.0], [85.029099, 99.0], [89.0242, 19.0], [95.013603, 21.0], [99.008598, 33.0], [101.0243, 171.0], [113.024498, 156.0], [125.024498, 13.0], [143.035294, 15.0], [151.039597, 10.0], [153.019302, 198.0], [159.029999, 42.0], [161.045593, 264.0], [168.042892, 999.0], [183.066299, 773.0], [256.074005, 20.0], [271.097687, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 406.1259 Da; putative annotation: N/A; putative formula: C20H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330259", "EXTRACTSCAN": "8720", "SCANS": "8720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03n9-4930000000-bc391b8fc89d6b356d66"}, "peaks": [[57.0336, 38.0], [59.012901, 115.0], [71.013, 58.0], [72.992401, 17.0], [75.008003, 265.0], [83.013199, 25.0], [85.0289, 486.0], [87.008202, 28.0], [89.023697, 17.0], [95.013397, 158.0], [99.0084, 87.0], [103.003304, 64.0], [111.008499, 14.0], [113.0243, 999.0], [114.027603, 27.0], [115.003502, 19.0], [117.019203, 40.0], [121.029297, 921.0], [122.0327, 37.0], [129.019196, 41.0], [157.013702, 26.0], [175.024597, 322.0], [265.071686, 37.0], [283.082214, 816.0], [284.085693, 55.0], [297.061615, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 208.0585 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_T:scan:1182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330260", "EXTRACTSCAN": "8721", "SCANS": "8721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1690000000-83b9774ac21fe741fc9e"}, "peaks": [[59.013, 98.0], [63.961601, 50.0], [64.969398, 71.0], [71.013199, 45.0], [71.885101, 10.0], [85.028801, 15.0], [89.024101, 28.0], [95.013603, 16.0], [101.0242, 53.0], [113.024399, 135.0], [119.035004, 42.0], [120.021301, 10.0], [139.9935, 29.0], [141.001602, 297.0], [141.011902, 14.0], [149.024399, 19.0], [150.032501, 17.0], [161.045898, 11.0], [164.074707, 74.0], [197.999802, 53.0], [198.059494, 273.0], [240.105896, 59.0], [284.096405, 999.0], [285.099609, 45.0], [298.112, 397.0], [299.114105, 17.0], [326.107208, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 342.1458 Da; putative annotation: N/A; putative formula: C14H23N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097050_n:scan:1021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330261", "EXTRACTSCAN": "8722", "SCANS": "8722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-6329020000-05cd0e9c5e099357c654"}, "peaks": [[54.884998, 40.0], [55.117901, 41.0], [59.012299, 519.0], [59.825802, 44.0], [60.402802, 40.0], [62.070202, 41.0], [67.021896, 46.0], [71.012398, 476.0], [73.027901, 93.0], [85.028, 201.0], [89.022903, 406.0], [101.022903, 177.0], [107.842697, 55.0], [113.023003, 105.0], [119.032997, 47.0], [121.028099, 76.0], [125.022797, 81.0], [129.696396, 51.0], [132.293594, 46.0], [139.038605, 76.0], [140.0103, 61.0], [155.034302, 129.0], [187.076904, 48.0], [189.956497, 48.0], [200.802505, 51.0], [217.893204, 52.0], [227.070496, 490.0], [285.611511, 54.0], [293.084808, 55.0], [325.108398, 67.0], [341.105103, 83.0], [341.141113, 75.0], [344.127197, 104.0], [345.134705, 189.0], [356.129395, 107.0], [359.112, 123.0], [359.150513, 517.0], [371.150513, 135.0], [374.135986, 367.0], [389.160797, 999.0], [521.203796, 730.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 252.1724 Da; putative annotation: N/A; putative formula: C15H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-02:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330262", "EXTRACTSCAN": "8723", "SCANS": "8723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06fr-6976000000-7411d4ba7d17d05cba5f"}, "peaks": [[57.033699, 86.0], [59.013, 333.0], [71.0131, 50.0], [72.992401, 60.0], [73.028801, 67.0], [75.008102, 278.0], [79.956802, 38.0], [83.049698, 62.0], [85.028999, 49.0], [87.008301, 53.0], [87.044601, 62.0], [91.9133, 37.0], [96.959801, 76.0], [97.029198, 51.0], [99.0812, 39.0], [109.065697, 34.0], [111.081497, 41.0], [112.985603, 87.0], [113.060699, 39.0], [115.039902, 999.0], [125.097198, 42.0], [129.055603, 50.0], [129.092194, 39.0], [130.087097, 40.0], [131.035004, 36.0], [134.097397, 41.0], [153.0923, 53.0], [157.086807, 42.0], [171.102493, 353.0], [181.123306, 35.0], [185.118393, 58.0], [201.113098, 114.0], [209.118195, 40.0], [209.154495, 353.0], [227.165207, 575.0], [253.145004, 81.0], [271.155212, 467.0], [309.206787, 116.0], [323.223114, 56.0], [325.203186, 34.0], [325.239594, 48.0], [327.217987, 70.0], [341.233887, 64.0], [349.202789, 37.0], [367.213593, 98.0], [369.192413, 259.0], [369.228394, 59.0], [385.168091, 61.0], [385.223694, 410.0], [385.260895, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 43.9981 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:5_1_clavu_M_SAMPLE_OE_5-Media_7_A5_Neg:scan:2140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330263", "EXTRACTSCAN": "8724", "SCANS": "8724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-1970000000-1dbffa0c7e85cb21f8aa"}, "peaks": [[74.755997, 11.0], [78.957497, 44.0], [82.039703, 22.0], [84.425697, 15.0], [86.116898, 14.0], [91.317001, 12.0], [93.033302, 20.0], [94.808403, 12.0], [99.931297, 15.0], [107.048599, 33.0], [110.023598, 19.0], [121.064499, 89.0], [123.152802, 13.0], [131.048904, 16.0], [133.028, 67.0], [133.064499, 77.0], [148.075699, 37.0], [149.059296, 17.0], [151.050293, 13.0], [159.0439, 77.0], [176.070602, 809.0], [220.060898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 202.0841 Da; putative annotation: N/A; putative formula: C9H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep1:scan:739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330264", "EXTRACTSCAN": "8725", "SCANS": "8725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9440000000-97b259e91325ae92b575"}, "peaks": [[57.034599, 19.0], [59.013802, 999.0], [59.014801, 21.0], [71.013802, 374.0], [73.029503, 94.0], [80.965202, 27.0], [83.013802, 29.0], [83.050201, 23.0], [83.8489, 18.0], [85.029503, 108.0], [87.008797, 27.0], [89.022598, 28.0], [89.024399, 482.0], [89.026001, 26.0], [97.029404, 96.0], [99.008698, 27.0], [99.045197, 42.0], [101.024399, 173.0], [103.040001, 73.0], [109.029602, 28.0], [111.045197, 20.0], [112.985603, 49.0], [113.024399, 97.0], [115.0401, 49.0], [119.035004, 81.0], [123.0326, 19.0], [125.024498, 69.0], [127.040199, 44.0], [137.061005, 25.0], [138.056, 138.0], [139.0401, 56.0], [143.035004, 25.0], [145.050598, 277.0], [157.050598, 28.0], [163.061295, 53.0], [201.070908, 155.0], [201.076797, 35.0], [202.078796, 583.0], [203.082199, 50.0], [203.086807, 62.0], [228.5755, 25.0], [243.087402, 164.0], [261.097687, 27.0], [301.991913, 20.0], [321.135315, 20.0], [328.987915, 19.0], [353.994995, 20.0], [365.088196, 36.0], [365.124512, 60.0], [365.160889, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 280.0904 Da; putative annotation: N/A; putative formula: C9H16N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_62_st2a_FR_6h_5ul_ddms2:scan:1063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330265", "EXTRACTSCAN": "8726", "SCANS": "8726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9600100000-c69df45501ea54b62ded"}, "peaks": [[52.241001, 76.0], [55.203899, 76.0], [57.776901, 80.0], [58.379398, 84.0], [59.012699, 999.0], [60.002399, 70.0], [60.993301, 80.0], [66.481201, 77.0], [68.101799, 91.0], [71.012604, 724.0], [72.667503, 78.0], [75.721001, 74.0], [79.463898, 84.0], [82.152496, 74.0], [85.028198, 189.0], [88.986801, 220.0], [89.023201, 512.0], [99.090103, 81.0], [101.023102, 468.0], [105.534798, 91.0], [110.733498, 91.0], [113.023102, 114.0], [118.929604, 384.0], [119.0336, 197.0], [120.377602, 84.0], [124.664299, 100.0], [125.023102, 118.0], [139.400208, 89.0], [161.044296, 92.0], [166.915207, 78.0], [172.475601, 77.0], [173.820099, 81.0], [179.055405, 228.0], [180.796097, 111.0], [197.481796, 82.0], [302.371307, 81.0], [341.10791, 117.0], [415.144104, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 596.2475 Da; putative annotation: N/A; putative formula: C30H44O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "891.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:9996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330266", "EXTRACTSCAN": "8727", "SCANS": "8727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-3980000000-25738646895caea65552"}, "peaks": [[59.013, 57.0], [71.0131, 40.0], [83.049599, 278.0], [84.052902, 12.0], [89.023804, 105.0], [93.034103, 20.0], [113.0242, 11.0], [131.034698, 16.0], [149.045197, 20.0], [189.091797, 999.0], [190.0952, 113.0], [295.133698, 904.0], [296.136993, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 162.0888 Da; putative annotation: N/A; putative formula: C7H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330267", "EXTRACTSCAN": "8728", "SCANS": "8728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9510000000-8d411ad3211b9e92dd85"}, "peaks": [[55.018398, 89.0], [57.0341, 73.0], [58.0056, 95.0], [59.013599, 999.0], [61.9879, 91.0], [67.130096, 41.0], [71.013702, 835.0], [72.992798, 193.0], [73.029198, 118.0], [85.029099, 259.0], [89.0242, 653.0], [99.0084, 64.0], [101.0243, 775.0], [103.155701, 46.0], [112.642502, 46.0], [113.0242, 326.0], [119.034798, 308.0], [131.034805, 60.0], [135.030899, 49.0], [140.055893, 47.0], [142.196594, 58.0], [143.033295, 70.0], [161.044601, 100.0], [179.055496, 67.0], [216.588699, 93.0], [216.611496, 89.0], [243.470703, 44.0], [251.113205, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 500.1405 Da; putative annotation: N/A; putative formula: C20H20N8O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B4:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330268", "EXTRACTSCAN": "8729", "SCANS": "8729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-8910101000-cc01f91d6e9179d0caa8"}, "peaks": [[54.57, 21.0], [57.034698, 25.0], [57.446201, 24.0], [59.014198, 94.0], [59.7029, 20.0], [64.554298, 24.0], [69.035202, 35.0], [71.014297, 89.0], [72.9935, 37.0], [73.0299, 208.0], [75.009201, 28.0], [78.452301, 22.0], [80.526299, 20.0], [83.014603, 23.0], [85.0298, 352.0], [87.003899, 15.0], [87.009102, 976.0], [89.024498, 36.0], [95.014397, 56.0], [97.0299, 92.0], [99.009201, 30.0], [101.025002, 81.0], [103.040604, 143.0], [113.024902, 507.0], [115.004402, 152.0], [128.596497, 25.0], [129.019394, 43.0], [131.035599, 102.0], [151.054703, 24.0], [151.906693, 25.0], [157.015305, 244.0], [173.046097, 63.0], [175.025497, 999.0], [175.045395, 36.0], [215.057297, 20.0], [217.036194, 334.0], [319.068512, 88.0], [319.115295, 23.0], [373.315887, 20.0], [397.094086, 23.0], [450.939087, 26.0], [453.094086, 23.0], [495.101196, 227.0], [513.112671, 111.0], [555.122314, 102.0], [657.154724, 181.0], [675.154175, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine-3-monophosphate (delta mass: 125.0118 Da; putative annotation: N/A; putative formula: C5H3NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:1648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330269", "EXTRACTSCAN": "8730", "SCANS": "8730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9208000000-83fb45394dbebf82e50b"}, "peaks": [[55.333801, 17.0], [73.295303, 17.0], [78.957497, 924.0], [89.900398, 21.0], [96.968002, 322.0], [124.005402, 140.0], [134.0457, 67.0], [135.029205, 37.0], [150.978195, 32.0], [167.019302, 48.0], [210.999695, 63.0], [299.947296, 27.0], [346.053589, 999.0], [347.036407, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 284.05 Da; putative annotation: N/A; putative formula: C8H16N2O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:3828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330270", "EXTRACTSCAN": "8731", "SCANS": "8731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-4910000000-d419c51aece6fa85a9eb"}, "peaks": [[50.649899, 10.0], [55.017502, 25.0], [57.0331, 36.0], [59.012299, 616.0], [69.032997, 11.0], [69.628998, 11.0], [71.012299, 93.0], [72.991501, 18.0], [77.7314, 11.0], [78.957298, 52.0], [83.012199, 42.0], [85.027901, 397.0], [85.033699, 23.0], [89.022797, 199.0], [95.012199, 43.0], [97.027702, 27.0], [100.038696, 702.0], [100.898804, 14.0], [101.022697, 401.0], [111.0075, 11.0], [112.038696, 47.0], [113.022598, 999.0], [115.002098, 17.0], [118.724403, 11.0], [119.033203, 265.0], [125.022598, 270.0], [129.601105, 10.0], [139.001404, 19.0], [142.048706, 49.0], [151.024094, 17.0], [157.012299, 97.0], [160.059692, 78.0], [177.050201, 10.0], [202.070297, 21.0], [209.138107, 12.0], [220.082596, 18.0], [223.1521, 15.0], [236.979507, 37.0], [262.091309, 50.0], [267.069, 13.0], [283.043396, 341.0], [284.046387, 19.0], [291.182587, 10.0], [298.303406, 10.0], [400.079407, 13.0], [504.060608, 16.0], [504.134888, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 215.9096 Da; putative annotation: N/A; putative formula: N4O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.934000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330271", "EXTRACTSCAN": "8732", "SCANS": "8732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4924000000-f02e5b6216baccf226a3"}, "peaks": [[52.2826, 10.0], [57.0331, 19.0], [59.012299, 164.0], [62.941601, 10.0], [69.169601, 11.0], [71.012398, 37.0], [72.991402, 13.0], [74.023201, 41.0], [75.007202, 72.0], [78.957497, 33.0], [85.027901, 243.0], [87.007202, 18.0], [87.239502, 10.0], [89.022903, 14.0], [90.007301, 11.0], [95.012199, 113.0], [96.968399, 23.0], [99.007103, 110.0], [102.650101, 12.0], [103.002296, 77.0], [110.023102, 18.0], [110.939301, 268.0], [113.022697, 999.0], [114.0261, 20.0], [114.054199, 119.0], [115.002296, 16.0], [117.017601, 45.0], [126.409103, 10.0], [129.018005, 48.0], [129.169495, 12.0], [157.011703, 19.0], [169.059998, 18.0], [175.023102, 353.0], [198.122498, 26.0], [204.491699, 10.0], [216.065704, 35.0], [217.001999, 16.0], [220.780197, 33.0], [238.993698, 16.0], [240.133194, 18.0], [241.072098, 32.0], [255.087799, 15.0], [275.100311, 11.0], [286.971008, 461.0], [322.94809, 883.0], [357.617004, 11.0], [390.167786, 47.0], [390.929108, 50.0], [391.057098, 13.0], [391.166595, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 125.0121 Da; putative annotation: N/A; putative formula: C6H-1N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330272", "EXTRACTSCAN": "8733", "SCANS": "8733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f92-6925000000-662c29aca1c595cf457d"}, "peaks": [[74.005501, 19.0], [74.023201, 61.0], [78.957497, 386.0], [79.956001, 13.0], [86.0233, 18.0], [96.967903, 999.0], [97.039398, 34.0], [99.055, 27.0], [100.002502, 30.0], [105.995102, 84.0], [116.015999, 11.0], [120.011002, 43.0], [124.0056, 419.0], [128.033493, 313.0], [138.978806, 54.0], [141.0289, 24.0], [143.044403, 226.0], [145.060699, 10.0], [146.043793, 44.0], [151.049606, 11.0], [152.994202, 14.0], [153.065308, 48.0], [160.005203, 77.0], [167.044601, 13.0], [169.060501, 41.0], [171.004501, 107.0], [172.008499, 29.0], [175.016495, 101.0], [176.001694, 13.0], [176.933701, 16.0], [179.044495, 95.0], [185.037704, 23.0], [185.054901, 11.0], [197.055206, 66.0], [198.999405, 298.0], [203.047897, 19.0], [210.086304, 61.0], [226.082306, 28.0], [229.010696, 30.0], [253.048996, 19.0], [254.076797, 85.0], [272.087189, 204.0], [282.036407, 56.0], [286.049286, 41.0], [288.064514, 19.0], [300.046814, 730.0], [301.051605, 15.0], [304.05899, 524.0], [306.074799, 141.0], [425.078186, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Procyanidin B2 (delta mass: 354.0954 Da; putative annotation: N/A; putative formula: C11H15N8O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:4944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330273", "EXTRACTSCAN": "8734", "SCANS": "8734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000390000-661d304d4c1fbd1f1c53"}, "peaks": [[287.055786, 10.0], [289.071014, 34.0], [407.076385, 187.0], [408.080994, 14.0], [425.087189, 171.0], [426.09021, 14.0], [451.10379, 34.0], [577.134521, 999.0], [578.138123, 93.0], [593.129517, 15.0], [755.098328, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 105.9394 Da; putative annotation: N/A; putative formula: H-1N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:4095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330274", "EXTRACTSCAN": "8735", "SCANS": "8735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0900000000-b6c17357907fc4ccdfcc"}, "peaks": [[93.032997, 76.0], [93.033897, 134.0], [93.034698, 163.0], [93.035599, 117.0], [93.0364, 63.0], [108.020599, 51.0], [108.021599, 66.0], [108.022697, 62.0], [121.027397, 81.0], [121.028603, 139.0], [121.0299, 171.0], [121.031097, 125.0], [121.032402, 69.0], [122.035004, 74.0], [122.036201, 128.0], [122.037498, 157.0], [122.038803, 113.0], [122.0401, 62.0], [123.0411, 95.0], [123.042397, 305.0], [123.043701, 571.0], [123.044998, 823.0], [123.046303, 733.0], [123.0476, 448.0], [123.048897, 185.0], [136.015594, 92.0], [136.017105, 114.0], [136.0186, 85.0], [151.036499, 141.0], [151.038193, 242.0], [151.039993, 317.0], [151.041794, 252.0], [151.043503, 147.0], [165.015396, 75.0], [165.017395, 133.0], [165.019394, 170.0], [165.021393, 128.0], [165.023407, 72.0], [195.020096, 51.0], [195.022705, 185.0], [195.025299, 491.0], [195.027893, 822.0], [195.030502, 999.0], [195.033005, 733.0], [195.035599, 409.0], [195.038193, 125.0], [274.980011, 87.0], [274.984314, 144.0], [274.988586, 157.0], [274.993011, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384898-01!1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)anthracene-9,10-dione (delta mass: 372.1171 Da; putative annotation: N/A; putative formula: C18H29PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E7_RE7_01_2996:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330275", "EXTRACTSCAN": "8736", "SCANS": "8736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-0029000000-1ca888b6b431fa668b45"}, "peaks": [[132.027298, 18.0], [168.766602, 16.0], [187.046997, 23.0], [213.023407, 11.0], [230.025696, 31.0], [240.115707, 11.0], [249.005798, 19.0], [258.01889, 241.0], [269.0065, 14.0], [269.048889, 27.0], [271.013, 11.0], [284.07309, 24.0], [286.011993, 141.0], [300.999786, 31.0], [301.036499, 537.0], [311.056793, 28.0], [312.059692, 13.0], [339.094208, 68.0], [356.092285, 509.0], [371.115814, 999.0], [372.119507, 32.0], [420.188995, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 289.9942 Da; putative annotation: N/A; putative formula: C6H10O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330276", "EXTRACTSCAN": "8737", "SCANS": "8737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-7900000000-56901930f29b0d23769f"}, "peaks": [[50.834, 28.0], [54.565201, 25.0], [59.013802, 171.0], [59.0159, 30.0], [60.062801, 29.0], [62.800701, 32.0], [71.013802, 175.0], [72.992996, 199.0], [73.029198, 42.0], [75.008598, 60.0], [78.9142, 37.0], [78.9188, 778.0], [85.029404, 300.0], [89.0242, 177.0], [91.000298, 31.0], [95.013603, 91.0], [99.008598, 78.0], [101.024498, 73.0], [103.003799, 198.0], [113.024399, 869.0], [117.018898, 53.0], [129.019608, 75.0], [131.034805, 110.0], [133.013596, 44.0], [153.070496, 78.0], [157.013702, 45.0], [163.025101, 45.0], [169.065506, 85.0], [175.024796, 174.0], [179.790497, 32.0], [193.018204, 30.0], [193.035202, 999.0], [263.007507, 64.0], [415.21759, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 314.2198 Da; putative annotation: N/A; putative formula: C18H35PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:6352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330277", "EXTRACTSCAN": "8738", "SCANS": "8738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3400090000-4dcb4b8f7e3fbf557d8c"}, "peaks": [[56.362499, 51.0], [59.013599, 32.0], [71.013702, 20.0], [72.992996, 50.0], [73.029099, 11.0], [85.029503, 16.0], [89.024399, 41.0], [96.959999, 123.0], [101.024399, 26.0], [103.0037, 39.0], [113.024399, 70.0], [129.019196, 10.0], [131.035004, 28.0], [133.014404, 13.0], [175.024597, 14.0], [193.035294, 291.0], [391.158691, 36.0], [409.169006, 12.0], [427.182312, 11.0], [429.196014, 27.0], [430.201508, 15.0], [431.196014, 11.0], [507.242798, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305058 Ethylbeta-carboline (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:5464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330278", "EXTRACTSCAN": "8739", "SCANS": "8739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0900000000-f2d3c37a356c455e2ab4"}, "peaks": [[140.053894, 30.0], [180.070404, 999.0], [193.0737, 81.0], [195.091003, 878.0], [195.110794, 122.0], [239.077896, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 780.4524 Da; putative annotation: N/A; putative formula: C40H76O6S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1233.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330279", "EXTRACTSCAN": "8740", "SCANS": "8740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4490303000-b8599b1c3b0d55b2f3cf"}, "peaks": [[71.0121, 46.0], [72.991501, 36.0], [73.027802, 30.0], [73.499702, 25.0], [77.474403, 27.0], [85.027901, 125.0], [87.007401, 59.0], [95.012497, 45.0], [95.780197, 29.0], [99.007401, 89.0], [101.023399, 33.0], [102.002701, 28.0], [103.002296, 30.0], [103.498299, 31.0], [113.023102, 220.0], [148.719498, 30.0], [153.529297, 30.0], [175.0233, 44.0], [225.739899, 34.0], [275.071991, 61.0], [277.087097, 999.0], [281.463715, 34.0], [348.068787, 76.0], [453.119507, 453.0], [516.128174, 43.0], [563.376526, 41.0], [605.392029, 422.0], [1112.463379, 36.0], [1172.805542, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 13,14-Dihydro-15-ketoprostaglandin A2 (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:2547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330280", "EXTRACTSCAN": "8741", "SCANS": "8741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-1549000000-7c9ab54913189f6f0a26"}, "peaks": [[77.036003, 20.0], [77.215599, 18.0], [80.019699, 18.0], [83.048698, 23.0], [87.043701, 31.0], [88.426399, 16.0], [94.172096, 17.0], [94.178001, 18.0], [95.048698, 28.0], [107.048599, 39.0], [109.064598, 148.0], [113.095497, 162.0], [121.064499, 50.0], [123.080299, 38.0], [125.095703, 27.0], [126.903603, 23.0], [135.080704, 25.0], [137.095795, 41.0], [140.034302, 34.0], [151.075302, 22.0], [153.875, 23.0], [155.106598, 25.0], [163.111694, 41.0], [169.085907, 41.0], [173.095993, 22.0], [175.111801, 227.0], [191.142807, 58.0], [203.068207, 21.0], [204.115204, 58.0], [206.129807, 66.0], [207.1017, 75.0], [209.117493, 23.0], [217.122192, 33.0], [221.832596, 18.0], [229.083694, 57.0], [235.133804, 135.0], [241.083496, 59.0], [265.217987, 24.0], [266.986389, 46.0], [271.206512, 63.0], [276.991302, 29.0], [284.102814, 70.0], [289.218201, 28.0], [291.19809, 23.0], [313.216614, 55.0], [315.196198, 142.0], [333.207092, 999.0], [337.178802, 56.0], [355.189087, 387.0], [401.191589, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 582.3751 Da; putative annotation: N/A; putative formula: C29H46N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "902.562000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330281", "EXTRACTSCAN": "8742", "SCANS": "8742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0609000000-e4b2515e8f57eeca9228"}, "peaks": [[126.090698, 15.0], [130.0858, 54.0], [161.096207, 14.0], [163.111496, 616.0], [191.106705, 15.0], [276.196808, 71.0], [320.186615, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 474.1303 Da; putative annotation: N/A; putative formula: C32H18N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330282", "EXTRACTSCAN": "8743", "SCANS": "8743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0700900000-6c83ca97dd46ffee4098"}, "peaks": [[93.032997, 12.0], [107.048897, 64.0], [112.026398, 11.0], [127.050003, 34.0], [133.028198, 15.0], [140.0215, 119.0], [155.045105, 528.0], [161.034607, 36.0], [169.039795, 11.0], [192.065903, 30.0], [245.092896, 44.0], [263.103485, 13.0], [275.114899, 22.0], [301.093994, 12.0], [329.089203, 31.0], [437.146698, 999.0], [473.123199, 16.0], [473.276886, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 268.1036 Da; putative annotation: N/A; putative formula: C16H16N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RM_BESC-388-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run880:scan:2000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330283", "EXTRACTSCAN": "8744", "SCANS": "8744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910200000-b274bf763b889e234d34"}, "peaks": [[123.045197, 30.0], [134.037399, 128.0], [149.060898, 46.0], [160.016602, 17.0], [175.0401, 63.0], [193.050598, 999.0], [193.061401, 15.0], [193.066498, 19.0], [202.078796, 71.0], [202.095993, 20.0], [299.092712, 113.0], [337.093292, 15.0], [355.103699, 71.0], [415.140289, 11.0], [415.233887, 17.0], [461.145691, 326.0], [461.23999, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 342.1683 Da; putative annotation: N/A; putative formula: C20H27N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330284", "EXTRACTSCAN": "8745", "SCANS": "8745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7903200000-417e55e44a781d5a50f5"}, "peaks": [[57.033699, 63.0], [59.009602, 38.0], [59.012798, 543.0], [68.994698, 103.0], [71.012802, 657.0], [72.991898, 56.0], [73.028503, 388.0], [83.012802, 180.0], [83.049202, 50.0], [85.028397, 307.0], [87.007599, 87.0], [89.023399, 267.0], [95.049202, 47.0], [97.028503, 76.0], [99.007698, 165.0], [99.0438, 61.0], [101.0158, 39.0], [101.023399, 999.0], [103.039001, 138.0], [109.028297, 39.0], [109.064598, 55.0], [111.043999, 46.0], [112.984596, 156.0], [113.023399, 383.0], [115.039101, 48.0], [119.033897, 64.0], [123.044197, 53.0], [125.023697, 119.0], [125.059998, 56.0], [131.033905, 63.0], [143.033707, 90.0], [159.028793, 110.0], [161.044998, 573.0], [163.060394, 359.0], [165.054901, 39.0], [165.091293, 272.0], [167.106903, 88.0], [177.055496, 45.0], [205.070801, 142.0], [218.925903, 126.0], [313.166107, 405.0], [314.168793, 58.0], [315.141998, 51.0], [315.181488, 862.0], [316.184204, 98.0], [459.226501, 285.0], [460.226196, 79.0], [461.239899, 756.0], [462.243988, 124.0], [505.313904, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Quinazolinediamine, N4-[2-(4-phenoxyphenyl)ethyl]- (delta mass: 4.3436 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S068:scan:18196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330285", "EXTRACTSCAN": "8746", "SCANS": "8746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0319000000-22bd76a8016a6d4e4870"}, "peaks": [[109.029099, 27.0], [132.065506, 30.0], [171.071899, 101.0], [171.077499, 101.0], [171.091995, 253.0], [175.032806, 103.0], [183.104996, 211.0], [188.1073, 107.0], [197.006302, 73.0], [231.114197, 158.0], [271.043396, 43.0], [281.075714, 44.0], [297.114502, 90.0], [355.093506, 196.0], [355.153992, 999.0], [355.175293, 98.0], [355.196014, 147.0], [356.155212, 294.0], [356.205902, 49.0], [357.036896, 197.0], [357.187805, 147.0], [359.128113, 539.0], [359.154297, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 356.1292 Da; putative annotation: N/A; putative formula: C17H24O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330286", "EXTRACTSCAN": "8747", "SCANS": "8747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9711010000-4acf029f2d8c9ff43db9"}, "peaks": [[57.033199, 308.0], [59.012501, 513.0], [66.467201, 107.0], [71.012398, 401.0], [72.991699, 759.0], [73.028198, 219.0], [74.204399, 107.0], [75.007202, 230.0], [79.955902, 362.0], [85.028099, 357.0], [89.022499, 282.0], [91.793602, 187.0], [96.958801, 312.0], [99.080299, 132.0], [101.023003, 218.0], [103.002296, 421.0], [111.259399, 115.0], [113.023201, 999.0], [115.021103, 117.0], [118.398201, 140.0], [131.034103, 166.0], [150.235504, 147.0], [174.104095, 121.0], [179.672699, 116.0], [190.298996, 126.0], [193.034698, 599.0], [193.086502, 155.0], [240.626999, 128.0], [273.045013, 651.0], [373.132385, 550.0], [429.110413, 120.0], [549.151978, 653.0], [549.300415, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 772.1849 Da; putative annotation: N/A; putative formula: C32H12N28O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "963.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl3:scan:6188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330287", "EXTRACTSCAN": "8748", "SCANS": "8748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-bc154d46a8c940a6dfd3"}, "peaks": [[72.991402, 21.0], [85.027802, 127.0], [101.022697, 11.0], [111.007202, 999.0], [117.017799, 13.0], [129.017807, 76.0], [135.043503, 20.0], [154.997192, 220.0], [173.007904, 704.0], [179.033707, 56.0], [191.0186, 427.0], [300.027588, 52.0], [301.035004, 20.0], [353.052002, 21.0], [609.145874, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 278.2235 Da; putative annotation: N/A; putative formula: C18H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.347000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:13592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330288", "EXTRACTSCAN": "8749", "SCANS": "8749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-3961000000-48a66069a0d0feb15b71"}, "peaks": [[53.045898, 38.0], [54.980099, 41.0], [55.8885, 46.0], [57.368301, 36.0], [60.1633, 34.0], [66.030701, 46.0], [67.0868, 41.0], [68.994797, 42.0], [72.459297, 42.0], [74.851601, 42.0], [76.592697, 45.0], [83.049698, 488.0], [90.693802, 46.0], [91.2174, 41.0], [109.029297, 189.0], [112.985497, 999.0], [115.920601, 77.0], [121.029297, 629.0], [122.320999, 43.0], [130.944, 112.0], [147.044907, 274.0], [171.102493, 169.0], [179.071106, 98.0], [183.1138, 51.0], [183.139099, 81.0], [184.1418, 63.0], [195.138901, 78.0], [197.117905, 98.0], [198.023102, 49.0], [205.0867, 757.0], [206.090607, 153.0], [213.382996, 47.0], [218.430695, 43.0], [225.1633, 44.0], [273.378387, 53.0], [275.201508, 95.0], [276.204315, 80.0], [277.216888, 242.0], [288.765808, 51.0], [291.19751, 92.0], [293.2117, 276.0], [294.215607, 102.0], [295.22821, 149.0], [309.206787, 145.0], [311.223206, 187.0], [324.276306, 48.0], [327.123688, 140.0], [537.321472, 51.0], [605.346313, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 360.1777 Da; putative annotation: N/A; putative formula: C22H24N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330289", "EXTRACTSCAN": "8750", "SCANS": "8750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9810000000-30f3cf11776271833cbb"}, "peaks": [[57.034698, 86.0], [58.462799, 51.0], [59.013901, 999.0], [60.014099, 62.0], [68.995697, 102.0], [71.013802, 311.0], [73.029503, 235.0], [85.029404, 135.0], [87.009003, 68.0], [89.024399, 343.0], [91.459503, 90.0], [101.024696, 506.0], [103.040298, 191.0], [108.0215, 141.0], [117.3806, 79.0], [119.034897, 145.0], [119.050301, 330.0], [121.029099, 196.0], [131.035202, 82.0], [143.035599, 122.0], [163.060593, 350.0], [166.618301, 69.0], [183.102097, 108.0], [205.072205, 300.0], [276.849213, 80.0], [405.47171, 83.0], [429.684601, 86.0], [487.181091, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 148.0883 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330290", "EXTRACTSCAN": "8751", "SCANS": "8751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7910000000-6267635993c0c340b65d"}, "peaks": [[55.018799, 20.0], [57.034599, 30.0], [59.010799, 20.0], [59.013901, 524.0], [68.995796, 310.0], [69.0345, 43.0], [71.013901, 341.0], [73.029503, 115.0], [83.013901, 36.0], [83.050201, 13.0], [85.029602, 128.0], [87.045197, 45.0], [89.024498, 201.0], [91.458298, 18.0], [95.013901, 20.0], [97.029503, 31.0], [99.009003, 35.0], [101.024399, 198.0], [112.985802, 115.0], [113.024597, 126.0], [115.040497, 11.0], [117.055801, 28.0], [119.035004, 90.0], [119.050102, 70.0], [121.102303, 51.0], [125.024498, 35.0], [131.035004, 41.0], [135.066299, 165.0], [143.0354, 24.0], [149.045395, 24.0], [150.715897, 12.0], [151.113403, 14.0], [159.029907, 18.0], [161.045593, 136.0], [161.097794, 14.0], [163.040207, 22.0], [165.092102, 999.0], [179.056305, 58.0], [179.1082, 68.0], [180.839294, 12.0], [207.102798, 43.0], [233.065903, 21.0], [279.108185, 35.0], [297.118988, 358.0], [303.958008, 10.0], [313.16449, 63.0], [321.677704, 14.0], [445.207886, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-3-indoleacetic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_145NEG:scan:5060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330291", "EXTRACTSCAN": "8752", "SCANS": "8752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0930000000-ad1de65ca581fcd05095"}, "peaks": [[63.5201, 13.0], [68.723297, 11.0], [82.466904, 11.0], [92.732803, 12.0], [105.383102, 14.0], [116.051498, 208.0], [142.067398, 77.0], [144.082993, 126.0], [156.058807, 15.0], [166.420502, 12.0], [188.073303, 999.0], [210.055496, 454.0], [213.113205, 19.0], [241.095901, 16.0], [256.061493, 41.0], [256.11969, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 14.0123 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:8409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330292", "EXTRACTSCAN": "8753", "SCANS": "8753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1290000000-5bde718b2be808805d16"}, "peaks": [[51.772099, 27.0], [59.258301, 32.0], [62.145901, 31.0], [63.006599, 31.0], [64.919701, 31.0], [77.519203, 40.0], [95.896004, 35.0], [109.812302, 33.0], [114.836304, 37.0], [134.826294, 36.0], [148.016403, 46.0], [164.072205, 114.0], [165.075394, 47.0], [179.034805, 41.0], [187.003494, 84.0], [214.926804, 55.0], [215.973801, 41.0], [216.922501, 74.0], [219.030106, 70.0], [234.933197, 112.0], [235.026001, 41.0], [247.024597, 999.0], [247.036697, 58.0], [248.028397, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 195.9999 Da; putative annotation: N/A; putative formula: C2H5N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330293", "EXTRACTSCAN": "8754", "SCANS": "8754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1910010000-02381667ed0555b84da7"}, "peaks": [[59.013699, 137.0], [59.6847, 19.0], [61.560299, 17.0], [64.934502, 21.0], [71.013901, 92.0], [74.440399, 16.0], [79.576202, 23.0], [87.008797, 40.0], [89.024498, 176.0], [101.024597, 124.0], [112.985802, 999.0], [113.024597, 44.0], [113.553299, 21.0], [119.035004, 48.0], [125.737602, 20.0], [127.001503, 730.0], [131.121902, 22.0], [143.035004, 39.0], [161.045807, 75.0], [179.048294, 21.0], [179.056396, 315.0], [180.6772, 25.0], [194.338501, 20.0], [194.989105, 138.0], [219.507507, 52.0], [221.066895, 108.0], [222.960999, 35.0], [234.485901, 22.0], [237.696701, 22.0], [243.048798, 46.0], [262.145691, 22.0], [275.826294, 21.0], [280.437714, 18.0], [290.948212, 34.0], [324.035614, 24.0], [503.162292, 277.0], [525.143799, 30.0], [571.151123, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 232.1462 Da; putative annotation: N/A; putative formula: C15H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:4137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330294", "EXTRACTSCAN": "8755", "SCANS": "8755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9310100000-bba1de9c81063d5002b3"}, "peaks": [[59.013699, 161.0], [68.997398, 33.0], [69.034698, 39.0], [71.013702, 90.0], [72.993103, 202.0], [73.029198, 87.0], [77.780899, 35.0], [80.702599, 34.0], [85.0298, 200.0], [89.023903, 42.0], [95.013603, 47.0], [96.959999, 999.0], [98.308296, 48.0], [101.0243, 51.0], [103.0037, 60.0], [112.819298, 34.0], [113.0243, 305.0], [131.034607, 83.0], [193.035797, 323.0], [205.160004, 39.0], [213.472702, 114.0], [249.148407, 46.0], [274.267395, 38.0], [278.536896, 44.0], [288.60849, 39.0], [314.34201, 39.0], [371.416809, 40.0], [381.172089, 83.0], [425.166199, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 64.0175 Da; putative annotation: N/A; putative formula: C2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_37RZM_BESC-351-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run572:scan:1581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330295", "EXTRACTSCAN": "8756", "SCANS": "8756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0710900000-e81d8be3681fa64fe282"}, "peaks": [[83.050201, 63.0], [101.024399, 15.0], [109.029602, 25.0], [111.045197, 142.0], [113.024498, 18.0], [121.029602, 13.0], [123.045197, 235.0], [137.024506, 87.0], [155.035004, 223.0], [161.045593, 97.0], [173.045593, 38.0], [202.078796, 44.0], [249.149704, 11.0], [273.097992, 17.0], [279.160187, 13.0], [285.098114, 58.0], [317.087891, 58.0], [423.129608, 999.0], [423.15741, 14.0], [441.140503, 16.0], [441.213196, 10.0], [469.135315, 67.0], [487.218811, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 215.0438 Da; putative annotation: N/A; putative formula: C9H13NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330296", "EXTRACTSCAN": "8757", "SCANS": "8757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1900000000-f282a0091f4c3a53722b"}, "peaks": [[60.917198, 69.0], [61.987801, 186.0], [66.968498, 68.0], [91.7948, 62.0], [91.944702, 68.0], [94.785797, 66.0], [123.044502, 177.0], [132.052795, 69.0], [137.062805, 70.0], [151.039795, 999.0], [163.741806, 61.0], [166.942001, 62.0], [169.050201, 695.0], [173.454407, 72.0], [173.462006, 240.0], [181.250504, 75.0], [192.315506, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 43.9819 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:35_b2t3_Pbt:scan:2570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330297", "EXTRACTSCAN": "8758", "SCANS": "8758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-aff8970729d58b145506"}, "peaks": [[74.990196, 12.0], [87.997902, 25.0], [89.0056, 109.0], [106.065399, 13.0], [114.091301, 14.0], [116.053101, 87.0], [124.075897, 54.0], [142.029205, 17.0], [158.063797, 999.0], [159.031998, 13.0], [172.075699, 59.0], [174.056503, 38.0], [202.0504, 75.0], [202.0867, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 788.3669 Da; putative annotation: N/A; putative formula: C39H56N4O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330298", "EXTRACTSCAN": "8759", "SCANS": "8759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-9521100001-6bd3cf2803b0bff3917e"}, "peaks": [[59.013, 999.0], [71.0131, 999.0], [85.029099, 446.0], [87.405899, 204.0], [89.024002, 606.0], [101.024101, 682.0], [113.024597, 471.0], [124.033997, 217.0], [142.071503, 186.0], [148.699402, 202.0], [179.056595, 200.0], [216.404205, 237.0], [221.066299, 462.0], [259.891907, 195.0], [319.218597, 263.0], [364.390106, 212.0], [401.259613, 218.0], [409.061005, 200.0], [502.132385, 235.0], [967.408691, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 522.1346 Da; putative annotation: N/A; putative formula: C20H22N6O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330299", "EXTRACTSCAN": "8760", "SCANS": "8760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-4912000000-1cfc1a911506489a59d1"}, "peaks": [[59.012402, 214.0], [61.986698, 20.0], [71.012398, 224.0], [73.028099, 311.0], [78.957603, 52.0], [83.012299, 68.0], [87.007202, 69.0], [89.023003, 332.0], [91.906403, 23.0], [92.926399, 21.0], [96.958504, 24.0], [96.968201, 215.0], [97.028198, 170.0], [101.023003, 858.0], [107.033798, 22.0], [113.022903, 158.0], [115.038597, 55.0], [119.033699, 143.0], [125.0233, 106.0], [131.033401, 29.0], [140.263901, 21.0], [143.033905, 167.0], [156.923904, 29.0], [160.979202, 41.0], [161.044495, 999.0], [167.019897, 26.0], [176.897095, 26.0], [176.910995, 36.0], [178.894608, 61.0], [178.909103, 145.0], [179.055298, 476.0], [221.066193, 502.0], [263.077911, 73.0], [280.939789, 28.0], [281.088409, 53.0], [322.847809, 36.0], [323.098511, 147.0], [340.855896, 62.0], [341.108887, 334.0], [358.860901, 31.0], [383.119812, 345.0], [400.982208, 44.0], [443.141113, 26.0], [485.153687, 28.0], [503.163513, 73.0], [545.173279, 123.0], [669.322876, 23.0], [707.231873, 36.0], [709.26178, 23.0], [782.482178, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 197.8541 Da; putative annotation: N/A; putative formula: C2H-2O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096925_n:scan:103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330300", "EXTRACTSCAN": "8761", "SCANS": "8761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h91-4930000000-349d100c38c2d9052ed8"}, "peaks": [[59.012402, 351.0], [71.012299, 390.0], [73.028, 369.0], [81.033096, 27.0], [83.012398, 85.0], [85.028099, 47.0], [87.007401, 51.0], [89.022903, 703.0], [95.012299, 36.0], [97.028, 248.0], [99.007202, 19.0], [99.043602, 15.0], [101.023003, 825.0], [104.958603, 24.0], [107.033501, 11.0], [113.023003, 296.0], [115.038597, 76.0], [119.0336, 249.0], [120.945099, 11.0], [120.9534, 128.0], [122.950699, 19.0], [125.022797, 48.0], [131.0336, 65.0], [133.049393, 13.0], [143.033798, 213.0], [148.948502, 894.0], [149.044296, 35.0], [150.945908, 20.0], [161.044403, 999.0], [179.055099, 651.0], [192.942093, 15.0], [206.939301, 26.0], [208.936798, 64.0], [212.973297, 48.0], [221.066101, 713.0], [234.934402, 36.0], [235.935501, 12.0], [236.932098, 75.0], [240.968903, 87.0], [262.929901, 386.0], [263.077087, 109.0], [263.103912, 10.0], [281.088013, 62.0], [341.108185, 93.0], [377.085388, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 55.0042 Da; putative annotation: N/A; putative formula: C2HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "122.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12b:scan:13035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330301", "EXTRACTSCAN": "8762", "SCANS": "8762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7900000000-8071b18de7aa788dc0a8"}, "peaks": [[65.013, 74.0], [66.008202, 72.0], [66.033401, 34.0], [67.028503, 359.0], [79.0159, 47.0], [79.028503, 264.0], [81.044098, 40.0], [83.0233, 56.0], [88.186996, 20.0], [88.342201, 25.0], [92.023903, 27.0], [94.028297, 48.0], [95.023499, 232.0], [100.4916, 21.0], [117.630798, 23.0], [122.023598, 101.0], [122.034599, 999.0], [122.044701, 40.0], [122.054001, 252.0], [122.070396, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 46.065 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330302", "EXTRACTSCAN": "8763", "SCANS": "8763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6590000000-8bcaa0260dd464e63dfa"}, "peaks": [[55.4683, 29.0], [57.033001, 78.0], [59.012299, 210.0], [63.685299, 29.0], [71.012199, 57.0], [72.991501, 119.0], [73.028, 69.0], [75.007301, 57.0], [78.957497, 119.0], [83.048698, 75.0], [85.028099, 170.0], [87.0075, 81.0], [87.043602, 72.0], [96.958702, 46.0], [96.968002, 131.0], [97.027802, 44.0], [97.064499, 62.0], [99.043503, 98.0], [99.831703, 31.0], [100.0326, 34.0], [109.064102, 87.0], [111.043098, 34.0], [113.059402, 59.0], [115.038597, 45.0], [117.054199, 92.0], [127.074699, 40.0], [129.054596, 208.0], [130.085999, 61.0], [139.0392, 37.0], [143.033997, 47.0], [145.227203, 37.0], [146.959702, 43.0], [153.090897, 91.0], [169.086899, 36.0], [171.101898, 38.0], [179.071198, 38.0], [185.0121, 284.0], [187.028702, 53.0], [197.081604, 87.0], [201.076706, 40.0], [213.007706, 999.0], [215.091797, 89.0], [217.071594, 74.0], [217.104996, 33.0], [241.072205, 63.0], [241.106995, 45.0], [259.020111, 81.0], [259.082611, 370.0], [259.119202, 386.0], [259.15509, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 77.9761 Da; putative annotation: N/A; putative formula: CH2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.995000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330303", "EXTRACTSCAN": "8764", "SCANS": "8764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9700000000-0e4c4cbaaa568460c95d"}, "peaks": [[41.001499, 33.0], [49.005501, 15.0], [65.036102, 611.0], [67.015099, 746.0], [79.953697, 19.0], [91.016296, 470.0], [107.007004, 15.0], [108.018303, 19.0], [109.025597, 999.0], [135.007202, 256.0], [136.013306, 153.0], [151.035202, 77.0], [153.019302, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 468.1478 Da; putative annotation: N/A; putative formula: C18H28O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330304", "EXTRACTSCAN": "8765", "SCANS": "8765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9402000000-d25d8f2ea682faa46186"}, "peaks": [[53.197201, 12.0], [53.259602, 14.0], [57.034, 38.0], [57.433701, 15.0], [57.438, 14.0], [59.013199, 34.0], [69.033997, 56.0], [71.013298, 193.0], [73.0289, 24.0], [81.034401, 14.0], [83.013397, 24.0], [85.029099, 342.0], [87.008499, 999.0], [91.047997, 16.0], [95.013702, 41.0], [97.029503, 221.0], [99.0093, 16.0], [103.040001, 65.0], [113.0243, 68.0], [115.003601, 97.0], [157.014404, 64.0], [175.024704, 623.0], [189.318604, 20.0], [217.035202, 151.0], [303.039612, 32.0], [303.072205, 410.0], [321.082306, 192.0], [349.928009, 17.0], [448.836487, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 382.4309 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:22941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330305", "EXTRACTSCAN": "8766", "SCANS": "8766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2590080000-d2c838055a84554c277a"}, "peaks": [[59.017101, 122.0], [71.016197, 92.0], [89.025398, 294.0], [101.026001, 74.0], [113.024902, 104.0], [119.035797, 313.0], [125.027802, 35.0], [131.037094, 53.0], [143.035904, 65.0], [149.045593, 38.0], [161.048096, 203.0], [179.054596, 167.0], [279.234589, 393.0], [281.247986, 999.0], [282.25351, 13.0], [297.243713, 174.0], [308.295807, 41.0], [561.389587, 148.0], [561.433899, 509.0], [561.489075, 757.0], [561.510315, 129.0], [561.535828, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 160.9741 Da; putative annotation: N/A; putative formula: H-1N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330306", "EXTRACTSCAN": "8767", "SCANS": "8767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0999-4900000000-5753d5e25b70e66acef2"}, "peaks": [[59.018101, 625.0], [71.017197, 555.0], [73.031898, 17.0], [83.016998, 16.0], [85.032097, 83.0], [87.010696, 39.0], [88.7509, 14.0], [89.026604, 728.0], [95.015297, 37.0], [101.026398, 456.0], [107.036697, 43.0], [113.025902, 687.0], [118.665398, 14.0], [119.036102, 964.0], [125.025299, 26.0], [131.035599, 187.0], [143.035706, 228.0], [149.046204, 203.0], [161.046005, 359.0], [179.056702, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 630.1994 Da; putative annotation: N/A; putative formula: C29H34N4O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330307", "EXTRACTSCAN": "8768", "SCANS": "8768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fg9-8911000000-ccf25baf90fe775784b7"}, "peaks": [[59.012501, 322.0], [61.526402, 38.0], [66.534203, 39.0], [69.485298, 42.0], [71.012398, 400.0], [72.337303, 42.0], [73.027901, 84.0], [73.404404, 41.0], [78.957603, 105.0], [85.028, 94.0], [85.861603, 39.0], [87.001999, 43.0], [87.007301, 60.0], [89.023003, 999.0], [91.055298, 46.0], [91.798599, 307.0], [97.027496, 69.0], [101.023003, 618.0], [113.023102, 483.0], [118.563797, 47.0], [118.633003, 38.0], [119.0336, 374.0], [123.511597, 39.0], [125.022903, 150.0], [130.772095, 42.0], [131.033401, 88.0], [138.703903, 43.0], [143.033905, 114.0], [161.044495, 257.0], [179.055099, 588.0], [196.233002, 50.0], [221.065903, 464.0], [275.310394, 47.0], [301.067688, 46.0], [378.281586, 47.0], [383.119293, 348.0], [408.378693, 54.0], [447.003906, 54.0], [515.515076, 47.0], [545.171875, 108.0], [588.6474, 64.0], [589.291687, 47.0], [605.297485, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aristolochic acid C (delta mass: 107.0476 Da; putative annotation: N/A; putative formula: C5H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_79:scan:3134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330308", "EXTRACTSCAN": "8769", "SCANS": "8769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0009000000-2652bad5e42299dd4e2c"}, "peaks": [[299.014893, 258.0], [300.09021, 167.0], [301.553589, 40.0], [326.035187, 309.0], [340.764893, 156.0], [341.064087, 374.0], [341.067108, 87.0], [341.067108, 316.0], [341.072906, 127.0], [343.083191, 291.0], [343.08609, 251.0], [343.089111, 225.0], [343.751587, 36.0], [344.084595, 291.0], [344.635986, 40.0], [387.047089, 167.0], [387.062714, 338.0], [387.065796, 432.0], [387.069, 272.0], [387.072113, 254.0], [387.075195, 193.0], [387.075195, 999.0], [387.081512, 414.0], [388.076294, 120.0], [389.222809, 225.0], [390.615997, 94.0], [392.656799, 36.0], [432.939514, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 445.3636 Da; putative annotation: N/A; putative formula: C23H51N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:6052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330309", "EXTRACTSCAN": "8770", "SCANS": "8770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-5204900000-42fb63e6da80c382a479"}, "peaks": [[59.013802, 223.0], [60.0173, 23.0], [60.367199, 13.0], [69.135399, 16.0], [71.013802, 149.0], [82.681999, 15.0], [88.844902, 14.0], [89.0243, 262.0], [89.030701, 20.0], [90.027802, 26.0], [101.024399, 98.0], [113.024696, 65.0], [119.034798, 110.0], [120.037903, 14.0], [123.896103, 13.0], [125.004898, 16.0], [179.055801, 32.0], [311.168793, 304.0], [312.171814, 310.0], [346.320007, 33.0], [400.363495, 44.0], [418.592987, 16.0], [426.346191, 44.0], [443.352814, 205.0], [444.276703, 32.0], [444.355804, 999.0], [624.39563, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 115.0609 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_48_Pool_Hilic_neg-Pool:scan:1545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330310", "EXTRACTSCAN": "8771", "SCANS": "8771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0739000000-200eb8a9ad3d9d97e6f8"}, "peaks": [[89.025002, 54.0], [101.025902, 86.0], [113.027298, 121.0], [119.031303, 187.0], [149.0457, 35.0], [161.043304, 217.0], [179.053604, 134.0], [265.147705, 23.0], [284.157806, 289.0], [284.176605, 72.0], [343.126709, 999.0], [458.185699, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CREATININE (delta mass: 70.0512 Da; putative annotation: N/A; putative formula: C3H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_pool_2:scan:1801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330311", "EXTRACTSCAN": "8772", "SCANS": "8772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-0de0dbc9ec27ac874cba"}, "peaks": [[59.012901, 12.0], [68.994598, 58.0], [71.012703, 10.0], [89.0233, 18.0], [101.023399, 11.0], [108.044403, 116.0], [111.055199, 23.0], [112.050499, 999.0], [112.057404, 19.0], [112.071999, 13.0], [112.984497, 165.0], [113.054703, 37.0], [116.994598, 58.0], [120.044197, 13.0], [138.018097, 10.0], [138.054993, 542.0], [138.065308, 21.0], [139.058304, 34.0], [139.091202, 25.0], [154.097595, 57.0], [162.999405, 14.0], [181.070801, 26.0], [182.027206, 13.0], [182.0448, 178.0], [182.074295, 21.0], [182.092499, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 270.1465 Da; putative annotation: (E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330312", "EXTRACTSCAN": "8773", "SCANS": "8773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9230000000-1b3cf5b29609add72e6c"}, "peaks": [[52.9888, 52.0], [53.6619, 53.0], [53.7257, 48.0], [59.0112, 68.0], [59.013901, 999.0], [60.0919, 52.0], [61.9884, 76.0], [68.995697, 185.0], [71.013702, 230.0], [80.919197, 52.0], [89.024498, 235.0], [91.184303, 57.0], [91.462502, 69.0], [101.024696, 159.0], [109.228897, 64.0], [112.986099, 63.0], [113.024597, 121.0], [114.0261, 67.0], [119.577599, 60.0], [140.766205, 70.0], [179.056793, 71.0], [205.7314, 66.0], [225.150604, 132.0], [227.129898, 374.0], [287.152008, 360.0], [341.109589, 211.0], [477.09201, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 386.0972 Da; putative annotation: Resveratrol 4'-O-D-glucuronide; putative formula: C20H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_L:scan:523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330313", "EXTRACTSCAN": "8774", "SCANS": "8774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7950000000-8bd7507f73eeb1722763"}, "peaks": [[59.012901, 161.0], [71.013199, 24.0], [75.008102, 105.0], [80.9645, 11.0], [85.028999, 395.0], [87.008202, 38.0], [89.0243, 14.0], [93.034203, 204.0], [93.039703, 12.0], [95.013603, 120.0], [99.0084, 166.0], [103.003601, 65.0], [113.024399, 999.0], [114.027702, 14.0], [115.003899, 41.0], [117.019203, 56.0], [129.019394, 46.0], [157.014297, 18.0], [175.024796, 247.0], [212.002701, 276.0], [250.482101, 11.0], [253.518295, 12.0], [269.066711, 627.0], [561.123779, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 361.0948 Da; putative annotation: S-Lactoylglutathione; putative formula: C13H19N3O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV2_2:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330314", "EXTRACTSCAN": "8775", "SCANS": "8775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c03-1954000000-d1f70a80ad8ad4cb56fc"}, "peaks": [[53.068901, 51.0], [56.820599, 56.0], [68.662201, 60.0], [71.683296, 67.0], [78.957397, 73.0], [86.9897, 69.0], [128.034103, 356.0], [143.044403, 632.0], [146.044205, 92.0], [160.006104, 665.0], [177.032806, 61.0], [179.044907, 140.0], [197.055603, 83.0], [210.090393, 267.0], [254.077606, 425.0], [272.087494, 500.0], [288.061615, 70.0], [306.078186, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 157.0356 Da; putative annotation: N-Acetyl-L-aspartic acid; putative formula: C6H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_53:scan:26480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330315", "EXTRACTSCAN": "8776", "SCANS": "8776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0290000000-d3ecbc7917515c2bad17"}, "peaks": [[158.001495, 918.0], [184.186905, 338.0], [199.028198, 64.0], [214.014603, 804.0], [227.060501, 999.0], [229.037506, 817.0], [257.031403, 195.0], [271.048615, 922.0], [271.051208, 696.0], [271.051208, 722.0], [272.048706, 703.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 88.0524 Da; putative annotation: 1,2,4-Butanetriol; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330316", "EXTRACTSCAN": "8777", "SCANS": "8777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-106r-9850000000-815e824d0eb8107479a2"}, "peaks": [[55.018799, 114.0], [57.034401, 57.0], [59.013699, 809.0], [59.015499, 61.0], [66.835297, 27.0], [67.647003, 33.0], [71.013802, 432.0], [73.029404, 375.0], [73.914497, 29.0], [74.991096, 31.0], [82.241997, 31.0], [83.014099, 54.0], [85.029404, 231.0], [87.008698, 135.0], [87.011299, 31.0], [89.024399, 260.0], [95.013802, 50.0], [99.008904, 82.0], [101.024399, 477.0], [105.055801, 93.0], [105.439598, 29.0], [113.024498, 290.0], [116.582001, 33.0], [117.019402, 480.0], [117.382896, 30.0], [119.035103, 105.0], [125.024597, 39.0], [131.035095, 37.0], [136.991196, 37.0], [143.0354, 59.0], [147.904907, 51.0], [147.913803, 105.0], [147.923492, 104.0], [147.932098, 67.0], [147.942307, 37.0], [159.030197, 96.0], [161.039597, 33.0], [161.045593, 430.0], [179.056107, 44.0], [195.584396, 33.0], [202.078796, 999.0], [202.095901, 190.0], [202.100494, 136.0], [202.106995, 44.0], [221.066406, 124.0], [267.108398, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 79.9607 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:5797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330317", "EXTRACTSCAN": "8778", "SCANS": "8778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0940000000-9ea28ded87d1c87e8258"}, "peaks": [[65.038803, 57.0], [65.039299, 65.0], [65.039803, 55.0], [67.017899, 46.0], [67.018402, 59.0], [67.018898, 55.0], [97.028801, 40.0], [97.029701, 38.0], [109.026604, 87.0], [109.027702, 216.0], [109.028801, 358.0], [109.0299, 409.0], [109.030899, 286.0], [109.031998, 152.0], [109.033096, 41.0], [135.0065, 50.0], [135.007904, 82.0], [135.009399, 131.0], [135.010895, 89.0], [135.012405, 41.0], [153.014099, 136.0], [153.0159, 420.0], [153.0177, 741.0], [153.019501, 999.0], [153.021301, 812.0], [153.023102, 480.0], [153.024902, 169.0], [197.319595, 41.0], [204.790894, 38.0], [214.905701, 75.0], [214.9086, 196.0], [214.911606, 327.0], [214.914597, 361.0], [214.917603, 253.0], [214.920593, 138.0], [214.923599, 51.0], [214.960495, 46.0], [214.963501, 77.0], [214.966507, 90.0], [214.969498, 74.0], [214.972504, 41.0], [231.562195, 37.0], [232.921707, 46.0], [232.925003, 59.0], [232.928406, 53.0], [233.147705, 92.0], [233.151093, 162.0], [233.154404, 213.0], [233.157806, 166.0], [233.161194, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 193.9117 Da; putative annotation: N/A; putative formula: C3H2N2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201905_SW_2603_neg:scan:4210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330318", "EXTRACTSCAN": "8779", "SCANS": "8779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4900000000-bb3de9f5d752ae43f87f"}, "peaks": [[57.034, 13.0], [59.013302, 205.0], [71.013496, 677.0], [73.029198, 215.0], [80.964996, 41.0], [83.013603, 43.0], [85.029297, 197.0], [87.008598, 35.0], [89.0243, 69.0], [95.013802, 22.0], [97.029404, 28.0], [99.008698, 101.0], [101.0243, 651.0], [113.024399, 477.0], [115.039902, 11.0], [118.904099, 372.0], [125.0242, 27.0], [129.019302, 19.0], [143.034897, 80.0], [159.0298, 173.0], [161.007401, 10.0], [161.045502, 999.0], [189.040298, 169.0], [225.016693, 10.0], [308.951813, 174.0], [311.146088, 13.0], [355.082489, 20.0], [355.1185, 24.0], [355.14389, 21.0], [355.176392, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 275.1523 Da; putative annotation: N/A; putative formula: C16H21NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330319", "EXTRACTSCAN": "8780", "SCANS": "8780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-5930200000-5e1f0cad99f579c5a4e1"}, "peaks": [[50.558201, 37.0], [51.801201, 35.0], [54.1036, 37.0], [59.013401, 147.0], [68.905098, 43.0], [71.013702, 81.0], [75.008499, 167.0], [85.029404, 236.0], [87.008598, 71.0], [87.509201, 42.0], [91.000801, 40.0], [95.013496, 63.0], [97.075996, 43.0], [99.008598, 98.0], [103.0037, 85.0], [113.016502, 61.0], [113.0243, 999.0], [115.004097, 57.0], [117.018501, 51.0], [145.117203, 51.0], [152.1082, 177.0], [175.024704, 314.0], [198.273102, 47.0], [274.145203, 698.0], [274.173309, 89.0], [450.182007, 240.0], [450.2146, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 12-Hydroxy-4',4a,6a,7-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran]-2-yl 6-O-hexopyranosylhexopyranoside (delta mass: 46.007 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330320", "EXTRACTSCAN": "8781", "SCANS": "8781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-7900000710-3ed69849e9046ced7764"}, "peaks": [[58.3367, 28.0], [59.012501, 76.0], [61.814301, 31.0], [67.935204, 144.0], [71.012497, 341.0], [73.028099, 83.0], [85.028099, 89.0], [89.023003, 99.0], [99.007401, 70.0], [101.023201, 360.0], [102.272598, 30.0], [104.661499, 30.0], [113.0233, 232.0], [119.033798, 47.0], [119.583801, 32.0], [143.033295, 43.0], [148.940704, 32.0], [159.029099, 62.0], [161.0448, 343.0], [232.551895, 32.0], [235.291107, 28.0], [305.315186, 31.0], [415.679993, 31.0], [463.537506, 34.0], [593.374573, 48.0], [755.424683, 999.0], [801.429016, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ329952 Dopamine|4-(2-aminoethyl)benzene-1,2-diol (delta mass: 79.8601 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_56NEG:scan:1691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330321", "EXTRACTSCAN": "8782", "SCANS": "8782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2910000000-c40d00808d5892e9b63c"}, "peaks": [[51.154301, 27.0], [51.838001, 30.0], [52.259998, 27.0], [53.519299, 29.0], [54.552898, 29.0], [54.590801, 27.0], [62.910599, 28.0], [70.6567, 28.0], [79.227699, 29.0], [79.802696, 27.0], [79.957397, 71.0], [82.336098, 31.0], [85.946701, 41.0], [90.227097, 31.0], [97.946602, 97.0], [98.954399, 86.0], [113.941803, 31.0], [114.949303, 36.0], [122.037498, 140.0], [122.894302, 35.0], [123.902298, 48.0], [129.867706, 133.0], [129.9366, 128.0], [141.913101, 58.0], [142.944504, 135.0], [152.072098, 999.0], [157.931305, 63.0], [174.821701, 35.0], [175.942505, 59.0], [186.934601, 81.0], [187.882401, 39.0], [187.942398, 61.0], [220.667603, 28.0], [232.029297, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S)-1,5-Anhydro-1-(4-(.alpha.-L-arabinofuranosyloxy)-2,6-dihydroxy-3-(3-(4-hydroxyphenyl)propanoyl)phenyl)-6-deoxy-4-O-.beta.-D-glucopyranosyl-D-galactitol (delta mass: 357.6177 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1070.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_RA8_01_2970:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330322", "EXTRACTSCAN": "8783", "SCANS": "8783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0003210900-92f1099b151d4772eac9"}, "peaks": [[174.055206, 17.0], [315.089111, 403.0], [316.089203, 39.0], [342.306885, 11.0], [357.098694, 12.0], [362.204315, 13.0], [383.115692, 15.0], [401.122009, 12.0], [402.163696, 14.0], [447.129303, 303.0], [448.138214, 95.0], [489.141113, 37.0], [515.154785, 16.0], [516.142273, 18.0], [533.171387, 80.0], [534.169983, 44.0], [581.190674, 65.0], [582.188477, 26.0], [695.213501, 11.0], [712.121582, 18.0], [712.167908, 12.0], [713.016602, 16.0], [713.233215, 999.0], [713.350586, 15.0], [713.486511, 15.0], [714.234619, 358.0], [715.20813, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 73.9998 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330323", "EXTRACTSCAN": "8784", "SCANS": "8784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9220000000-cf8edaebd22594b789f1"}, "peaks": [[59.0126, 846.0], [70.3843, 266.0], [71.012497, 479.0], [72.991798, 207.0], [75.007401, 882.0], [78.957703, 129.0], [81.033096, 169.0], [85.028, 147.0], [85.8069, 99.0], [87.007401, 207.0], [89.023102, 381.0], [96.779701, 140.0], [99.0075, 144.0], [125.022697, 236.0], [129.017899, 182.0], [164.894699, 538.0], [177.038803, 226.0], [205.034302, 294.0], [237.061203, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Histamine (delta mass: 86.0004 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081290:F_24H_Campy_60stepped_1E5_Top5:scan:2133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330324", "EXTRACTSCAN": "8785", "SCANS": "8785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-72cb31e6d7c1ac08b574"}, "peaks": [[58.028999, 32.0], [58.029202, 35.0], [58.0294, 26.0], [67.029602, 31.0], [67.0298, 26.0], [80.036797, 37.0], [80.037102, 87.0], [80.037498, 119.0], [80.037804, 97.0], [80.0382, 55.0], [81.044502, 74.0], [81.044899, 155.0], [81.045197, 241.0], [81.045601, 241.0], [81.045898, 153.0], [81.046303, 70.0], [82.016296, 29.0], [82.016701, 37.0], [82.016998, 32.0], [85.1698, 26.0], [86.816902, 27.0], [93.044601, 29.0], [93.044998, 69.0], [93.045403, 101.0], [93.045898, 85.0], [93.046303, 48.0], [110.070198, 45.0], [110.070702, 144.0], [110.071297, 429.0], [110.0718, 747.0], [110.072403, 999.0], [110.072899, 804.0], [110.073502, 473.0], [110.073997, 162.0], [110.0746, 31.0], [112.027802, 30.0], [112.028297, 27.0], [154.059906, 46.0], [154.060806, 105.0], [154.061707, 168.0], [154.062698, 162.0], [154.063599, 100.0], [154.064499, 42.0], [161.973602, 27.0], [196.069702, 42.0], [196.070999, 85.0], [196.072296, 129.0], [196.073593, 125.0], [196.074905, 78.0], [196.076202, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Ser (delta mass: 111.0289 Da; putative annotation: N/A; putative formula: CHN7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:2631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330325", "EXTRACTSCAN": "8786", "SCANS": "8786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-1950000000-2d62b6b736bc258157c5"}, "peaks": [[58.0303, 14.0], [74.023399, 119.0], [74.0354, 16.0], [88.040398, 86.0], [104.031799, 85.0], [114.056, 39.0], [118.0522, 20.0], [131.045303, 999.0], [161.057007, 499.0], [166.085205, 95.0], [175.067795, 49.0], [191.114594, 76.0], [197.053604, 52.0], [201.127808, 52.0], [205.083206, 975.0], [215.117401, 27.0], [237.128906, 85.0], [281.125092, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-22:6_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((docosa-5.7.9.11.13.15-hexaen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 342.527 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:3121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330326", "EXTRACTSCAN": "8787", "SCANS": "8787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0059200500-43aa916155b0abcef604"}, "peaks": [[140.010605, 11.0], [152.9944, 12.0], [191.180206, 10.0], [229.195694, 40.0], [253.217194, 35.0], [255.233902, 101.0], [279.232391, 62.0], [281.247986, 115.0], [282.252808, 29.0], [283.242706, 317.0], [283.265411, 78.0], [303.2323, 127.0], [304.236511, 12.0], [327.2323, 999.0], [328.237305, 17.0], [389.209503, 13.0], [417.240601, 11.0], [418.273102, 53.0], [436.2836, 215.0], [715.573303, 15.0], [744.551208, 11.0], [745.558289, 13.0], [746.510986, 658.0], [747.519775, 19.0], [790.541626, 18.0], [794.575806, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 255.0742 Da; putative annotation: N/A; putative formula: C11H13NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:9392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330327", "EXTRACTSCAN": "8788", "SCANS": "8788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-3977000000-a43137500a06fb2de3a7"}, "peaks": [[62.702999, 23.0], [66.557503, 25.0], [69.781097, 22.0], [71.013298, 27.0], [74.546997, 23.0], [83.049797, 332.0], [88.498901, 29.0], [91.913399, 93.0], [103.3535, 26.0], [109.029602, 111.0], [112.985603, 33.0], [115.175003, 28.0], [118.351898, 24.0], [121.029404, 358.0], [122.024803, 187.0], [125.024399, 102.0], [136.040695, 92.0], [147.045395, 104.0], [160.385803, 29.0], [169.014206, 147.0], [174.955902, 212.0], [179.071701, 97.0], [205.086807, 841.0], [205.0961, 40.0], [206.090607, 131.0], [216.226196, 28.0], [226.181595, 33.0], [242.944107, 61.0], [267.646088, 37.0], [275.018585, 43.0], [298.40799, 27.0], [300.999115, 39.0], [327.123688, 999.0], [328.127014, 233.0], [329.117096, 30.0], [459.166412, 32.0], [460.16861, 30.0], [552.828613, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coelonin (delta mass: 26.0252 Da; putative annotation: N/A; putative formula: CH2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:4676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330328", "EXTRACTSCAN": "8789", "SCANS": "8789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-0190000000-73883431da7961fe3f15"}, "peaks": [[78.957901, 23.0], [92.024597, 25.0], [96.969398, 110.0], [98.955902, 60.0], [124.007004, 76.0], [135.030304, 124.0], [181.072296, 69.0], [195.088394, 60.0], [195.103195, 36.0], [208.0746, 161.0], [209.072006, 520.0], [222.069901, 26.0], [223.086304, 384.0], [224.096497, 186.0], [224.116501, 77.0], [251.078201, 81.0], [251.0849, 109.0], [252.089294, 999.0], [267.11261, 497.0], [267.143097, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCG-208508 CollisionEnergy:205060 (delta mass: 424.1362 Da; putative annotation: N/A; putative formula: C33H16N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:1675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330329", "EXTRACTSCAN": "8790", "SCANS": "8790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0097800000-a7acbab6c6b3973af7bf"}, "peaks": [[151.003693, 65.0], [163.003693, 13.0], [178.998596, 36.0], [202.078796, 22.0], [226.027206, 17.0], [227.035095, 17.0], [243.029907, 67.0], [254.022095, 35.0], [255.029907, 160.0], [271.024689, 471.0], [272.032593, 24.0], [283.024811, 10.0], [285.040497, 158.0], [286.043793, 101.0], [287.045898, 54.0], [300.027405, 810.0], [301.035309, 183.0], [461.072388, 58.0], [462.075806, 62.0], [463.087311, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 510.1594 Da; putative annotation: N/A; putative formula: C21H34O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330330", "EXTRACTSCAN": "8791", "SCANS": "8791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-6920000000-c909b64fc0a54f46442f"}, "peaks": [[51.205799, 122.0], [57.974499, 126.0], [59.012901, 370.0], [62.183701, 118.0], [71.012802, 396.0], [73.480797, 157.0], [74.889999, 109.0], [79.843903, 124.0], [85.028198, 151.0], [87.007797, 102.0], [89.023499, 479.0], [101.0233, 487.0], [113.023201, 683.0], [120.167397, 115.0], [128.033905, 213.0], [131.033905, 999.0], [149.044495, 244.0], [155.035706, 103.0], [191.056107, 183.0], [203.055298, 178.0], [221.0672, 133.0], [245.067703, 128.0], [263.078308, 357.0], [335.099487, 161.0], [527.171082, 182.0], [576.56781, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 272.0303 Da; putative annotation: N/A; putative formula: C11H8N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "618.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1686_Naive_plus_ABX_liver_P79_20200815025431:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330331", "EXTRACTSCAN": "8792", "SCANS": "8792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9201000000-40b2afaa1710a923905d"}, "peaks": [[63.838501, 40.0], [64.327202, 52.0], [66.875198, 47.0], [70.529404, 95.0], [78.954803, 999.0], [79.760803, 48.0], [84.342201, 49.0], [86.011299, 40.0], [96.5382, 59.0], [96.968697, 517.0], [104.769798, 49.0], [111.860397, 43.0], [119.304604, 46.0], [119.800499, 51.0], [150.979004, 71.0], [158.925003, 61.0], [169.461395, 50.0], [180.990204, 54.0], [199.253098, 47.0], [271.022614, 84.0], [346.055389, 326.0], [489.059387, 50.0], [618.086975, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 324.105 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:7940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330332", "EXTRACTSCAN": "8793", "SCANS": "8793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016s-1914000000-6bb7d4bb4f7cf0325980"}, "peaks": [[54.3106, 24.0], [54.643101, 23.0], [54.672901, 30.0], [56.644299, 25.0], [57.033798, 72.0], [57.7668, 30.0], [57.993198, 26.0], [71.013397, 34.0], [73.925499, 29.0], [83.049698, 43.0], [89.023903, 60.0], [104.798599, 30.0], [104.945999, 32.0], [109.029503, 76.0], [110.778198, 32.0], [115.543098, 31.0], [119.050003, 37.0], [121.029198, 185.0], [125.0242, 126.0], [130.446503, 33.0], [151.039902, 40.0], [165.055496, 999.0], [166.058899, 46.0], [166.520004, 31.0], [169.014099, 295.0], [179.071106, 639.0], [180.074707, 69.0], [199.163803, 37.0], [205.087006, 116.0], [217.014404, 63.0], [245.009003, 93.0], [273.00351, 78.0], [273.780914, 32.0], [274.467896, 37.0], [275.019196, 51.0], [289.070404, 51.0], [300.998901, 69.0], [305.029785, 79.0], [316.922089, 39.0], [319.009796, 91.0], [321.025208, 43.0], [324.941406, 35.0], [327.124298, 221.0], [336.256012, 40.0], [345.134003, 578.0], [346.136902, 180.0], [366.185394, 36.0], [479.936615, 34.0], [507.187012, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 316.1309 Da; putative annotation: N/A; putative formula: C13H25N4O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_S:scan:905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330333", "EXTRACTSCAN": "8794", "SCANS": "8794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-5942100000-2d5a3aeca9511d0fd2f3"}, "peaks": [[57.033798, 29.0], [59.0131, 168.0], [71.013397, 106.0], [72.992599, 24.0], [73.028999, 19.0], [75.0084, 80.0], [76.339401, 17.0], [85.028999, 416.0], [87.008698, 35.0], [95.013702, 171.0], [99.008904, 88.0], [103.003601, 42.0], [107.744202, 19.0], [112.986, 22.0], [113.024399, 999.0], [114.028198, 80.0], [115.003998, 41.0], [116.018303, 109.0], [129.020203, 25.0], [134.0979, 28.0], [157.014694, 29.0], [162.524307, 21.0], [175.024796, 301.0], [178.018997, 32.0], [178.088394, 40.0], [189.056107, 24.0], [198.060699, 90.0], [219.0634, 148.0], [241.124298, 41.0], [242.0495, 253.0], [248.097107, 30.0], [252.807007, 17.0], [253.124405, 35.0], [253.986694, 22.0], [269.075012, 25.0], [269.13031, 24.0], [271.133606, 245.0], [297.115387, 110.0], [314.071686, 90.0], [315.087891, 32.0], [315.123688, 352.0], [315.156006, 23.0], [346.895905, 18.0], [369.575287, 24.0], [400.111206, 139.0], [429.820587, 18.0], [446.115204, 29.0], [448.516388, 20.0], [490.215607, 23.0], [491.155609, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380892-01_C26H30O12_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-, methyl ester (delta mass: 534.1666 Da; putative annotation: N/A; putative formula: C37H28P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1067.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_RE7_01_8283:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330334", "EXTRACTSCAN": "8795", "SCANS": "8795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0810090000-465126f6b72af298ebe6"}, "peaks": [[101.024002, 89.0], [117.0336, 41.0], [119.050499, 25.0], [123.044502, 120.0], [145.029099, 714.0], [146.033096, 27.0], [147.0448, 20.0], [163.039993, 118.0], [205.051498, 18.0], [207.065094, 68.0], [225.077103, 149.0], [265.072906, 20.0], [307.081909, 81.0], [501.140289, 26.0], [533.167114, 999.0], [534.169617, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 182.0382 Da; putative annotation: N/A; putative formula: C5H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:4147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330335", "EXTRACTSCAN": "8796", "SCANS": "8796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9400000000-4514c58d603e04066973"}, "peaks": [[59.012901, 97.0], [59.0131, 208.0], [59.013302, 326.0], [59.0135, 327.0], [59.013802, 210.0], [59.014, 100.0], [71.012901, 254.0], [71.013199, 580.0], [71.013496, 929.0], [71.013702, 999.0], [71.014, 668.0], [71.014297, 336.0], [71.014603, 90.0], [72.992599, 90.0], [72.992897, 113.0], [72.993202, 100.0], [73.028999, 99.0], [73.029297, 130.0], [73.029602, 120.0], [73.0299, 77.0], [85.0289, 84.0], [85.029297, 179.0], [85.029602, 201.0], [85.029999, 134.0], [87.007896, 106.0], [87.008301, 193.0], [87.008698, 271.0], [87.009102, 238.0], [87.009499, 145.0], [89.023499, 77.0], [89.023903, 181.0], [89.0243, 291.0], [89.024696, 316.0], [89.025101, 211.0], [89.025497, 105.0], [101.0233, 99.0], [101.023804, 190.0], [101.0243, 276.0], [101.024803, 248.0], [101.025299, 151.0], [113.023903, 84.0], [113.024399, 107.0], [113.025002, 97.0], [181.068802, 134.0], [181.070007, 370.0], [181.071106, 628.0], [181.072296, 774.0], [181.073502, 571.0], [181.0746, 320.0], [181.075806, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 455.8683 Da; putative annotation: N/A; putative formula: C16H8O4S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.914000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2025_neg:scan:4900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330336", "EXTRACTSCAN": "8797", "SCANS": "8797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5901000000-936589b7c580c427b7a3"}, "peaks": [[55.018398, 13.0], [57.034, 14.0], [59.013302, 193.0], [71.013496, 667.0], [72.992798, 13.0], [73.029198, 203.0], [83.013702, 42.0], [85.029297, 183.0], [87.008598, 30.0], [89.0243, 72.0], [95.013901, 29.0], [97.029503, 25.0], [99.008698, 120.0], [101.024399, 608.0], [113.024399, 455.0], [116.906998, 168.0], [118.903999, 157.0], [125.024399, 37.0], [129.019302, 14.0], [143.034897, 80.0], [159.0298, 161.0], [161.045502, 999.0], [189.040405, 197.0], [205.0354, 16.0], [219.138794, 16.0], [225.016998, 16.0], [245.118698, 10.0], [261.113007, 10.0], [263.128815, 36.0], [265.108002, 13.0], [265.144287, 31.0], [305.140106, 16.0], [306.954712, 107.0], [307.118713, 70.0], [307.155487, 33.0], [308.951813, 102.0], [309.097992, 33.0], [309.134186, 105.0], [309.170898, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 136.0523 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330337", "EXTRACTSCAN": "8798", "SCANS": "8798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uej-6941000000-0a5e35020ed439fcb748"}, "peaks": [[59.012501, 314.0], [60.9916, 37.0], [61.987, 42.0], [71.012497, 254.0], [72.991501, 46.0], [73.027901, 109.0], [75.007301, 54.0], [83.012199, 68.0], [85.028198, 198.0], [87.007202, 68.0], [88.986603, 312.0], [89.023003, 697.0], [91.8004, 58.0], [95.012604, 37.0], [99.007301, 55.0], [101.023102, 410.0], [109.028099, 55.0], [111.007401, 61.0], [113.023003, 225.0], [114.055, 47.0], [116.9272, 38.0], [119.033798, 128.0], [121.028099, 156.0], [135.043594, 50.0], [135.064896, 38.0], [136.986801, 75.0], [137.023102, 65.0], [139.002396, 190.0], [153.018402, 66.0], [153.054703, 305.0], [161.044495, 68.0], [171.076904, 32.0], [173.059601, 267.0], [181.013397, 90.0], [182.021103, 57.0], [197.044693, 999.0], [198.047897, 32.0], [208.001007, 63.0], [239.055603, 225.0], [261.113098, 103.0], [269.102692, 109.0], [283.025391, 43.0], [284.000397, 48.0], [284.032196, 960.0], [285.036285, 76.0], [299.0755, 56.0], [301.035187, 575.0], [302.039001, 50.0], [341.087311, 35.0], [477.160309, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 110.0292 Da; putative annotation: N/A; putative formula: C6H7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No4_EtOAc_70_1_745_sub:scan:2199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330338", "EXTRACTSCAN": "8799", "SCANS": "8799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-1920000000-a970810131c070d9e911"}, "peaks": [[91.017502, 394.0], [92.026199, 210.0], [108.019501, 289.0], [109.029999, 999.0], [109.058998, 920.0], [110.035599, 322.0], [135.008606, 605.0], [135.026596, 907.0], [136.009598, 414.0], [153.055405, 223.0], [228.929398, 243.0], [243.024307, 237.0], [243.068298, 401.0], [245.043304, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 10.0354 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No4_EtOAc_70_1_745_sub:scan:3714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330339", "EXTRACTSCAN": "8800", "SCANS": "8800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0719000000-418759260b95dddfa35e"}, "peaks": [[79.9618, 42.0], [105.722801, 55.0], [116.255798, 36.0], [133.090393, 57.0], [139.021194, 40.0], [145.501297, 55.0], [150.039795, 48.0], [170.017899, 46.0], [170.087006, 48.0], [183.013504, 515.0], [183.105606, 37.0], [183.1633, 43.0], [184.010193, 63.0], [184.033997, 46.0], [185.0354, 56.0], [197.029404, 85.0], [199.054703, 37.0], [211.043396, 40.0], [240.252899, 42.0], [257.242493, 47.0], [266.19339, 48.0], [301.599609, 37.0], [325.185791, 999.0], [325.248291, 77.0], [325.292694, 83.0], [325.351807, 53.0], [326.188202, 241.0], [326.233887, 59.0], [327.195587, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 430.3818 Da; putative annotation: N/A; putative formula: C29H50O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:5779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330340", "EXTRACTSCAN": "8801", "SCANS": "8801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-6900101000-210e76d3a6a8e429f0d7"}, "peaks": [[55.8792, 17.0], [57.0331, 18.0], [58.930698, 18.0], [59.012699, 185.0], [71.012703, 118.0], [75.007797, 257.0], [75.0401, 18.0], [78.0485, 17.0], [78.958, 23.0], [83.322601, 19.0], [85.028503, 362.0], [87.007698, 80.0], [89.023399, 24.0], [95.013, 132.0], [99.007896, 189.0], [102.026497, 22.0], [103.002701, 50.0], [113.023697, 999.0], [113.031197, 44.0], [115.002998, 35.0], [117.0187, 127.0], [129.018906, 49.0], [140.041397, 21.0], [153.973404, 18.0], [157.013596, 78.0], [159.029297, 23.0], [163.076508, 268.0], [175.024399, 228.0], [176.740799, 21.0], [177.577103, 20.0], [178.914093, 21.0], [192.538605, 20.0], [273.170502, 23.0], [340.330505, 29.0], [429.372711, 239.0], [584.592285, 25.0], [605.401001, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:8316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330341", "EXTRACTSCAN": "8802", "SCANS": "8802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0923000000-b672a7f4a466fb7933f3"}, "peaks": [[57.033798, 86.0], [59.0131, 10.0], [71.0131, 11.0], [101.060501, 16.0], [109.029198, 41.0], [115.076401, 27.0], [121.029297, 238.0], [122.0327, 11.0], [123.008598, 35.0], [125.024002, 36.0], [151.003296, 46.0], [165.055496, 999.0], [166.058899, 113.0], [169.014099, 182.0], [179.071198, 559.0], [180.074707, 60.0], [187.037506, 83.0], [201.053299, 366.0], [202.056793, 51.0], [205.035507, 11.0], [205.086807, 13.0], [211.024796, 25.0], [219.027405, 94.0], [223.097595, 25.0], [233.043503, 16.0], [313.056305, 34.0], [345.134186, 259.0], [346.137787, 72.0], [347.140411, 13.0], [367.117096, 483.0], [368.120911, 120.0], [369.092712, 24.0], [369.121307, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 388.2606 Da; putative annotation: N/A; putative formula: C18H37N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El15644_14:scan:3032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330342", "EXTRACTSCAN": "8803", "SCANS": "8803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5903040000-e2e6c1d9f6bd8c994318"}, "peaks": [[57.033401, 27.0], [59.012699, 117.0], [62.586201, 18.0], [62.5896, 33.0], [66.486397, 15.0], [68.994301, 28.0], [70.608498, 14.0], [71.012802, 134.0], [72.991798, 41.0], [73.028297, 15.0], [74.019402, 16.0], [75.007599, 186.0], [85.028397, 389.0], [87.007103, 68.0], [89.022797, 60.0], [95.012604, 92.0], [96.958397, 17.0], [99.007698, 191.0], [103.002403, 89.0], [109.161797, 17.0], [111.007301, 24.0], [112.984703, 127.0], [113.0233, 999.0], [114.026299, 19.0], [115.001801, 55.0], [117.018204, 91.0], [118.427299, 17.0], [129.017395, 68.0], [149.043198, 17.0], [150.066605, 34.0], [157.012405, 40.0], [163.0755, 257.0], [175.023697, 344.0], [199.720703, 14.0], [208.052994, 16.0], [231.828003, 16.0], [314.984711, 20.0], [334.990814, 22.0], [337.309296, 28.0], [343.244293, 16.0], [354.994385, 21.0], [387.248596, 696.0], [388.252289, 88.0], [398.998993, 16.0], [462.980713, 18.0], [501.287292, 18.0], [517.226013, 29.0], [532.218628, 15.0], [562.315918, 194.0], [563.288025, 805.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 (delta mass: 58.0381 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_45:scan:1862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330343", "EXTRACTSCAN": "8804", "SCANS": "8804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-0790000000-e4cc9a9286edf90fc3aa"}, "peaks": [[196.065002, 313.0], [197.071793, 999.0], [225.0634, 290.0], [226.067993, 629.0], [240.078705, 547.0], [243.681305, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 694.2204 Da; putative annotation: N/A; putative formula: C28H38N8O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1035.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_F_NEG:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330344", "EXTRACTSCAN": "8805", "SCANS": "8805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-071j-3935030220-137d222bc87b26ad9486"}, "peaks": [[59.014099, 131.0], [71.014198, 250.0], [78.994301, 60.0], [84.824699, 62.0], [89.024803, 390.0], [101.025002, 320.0], [113.024803, 269.0], [116.737999, 63.0], [119.035698, 182.0], [131.035904, 133.0], [143.035904, 138.0], [158.185593, 67.0], [161.046707, 298.0], [179.0569, 768.0], [221.067596, 552.0], [263.078003, 280.0], [323.1008, 98.0], [341.110107, 250.0], [359.425507, 83.0], [383.120087, 999.0], [485.151398, 79.0], [503.163696, 113.0], [545.174072, 862.0], [707.227783, 691.0], [840.302979, 72.0], [845.025085, 64.0], [869.274475, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 29.0269 Da; putative annotation: N/A; putative formula: CH3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085506:UDN_BG_A_C_Mayo008_pool_L_103_NEG_18Mar17_Lola-WCSH7906:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330345", "EXTRACTSCAN": "8806", "SCANS": "8806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-12b6b893578698419346"}, "peaks": [[106.851898, 28.0], [109.2985, 11.0], [151.261002, 11.0], [169.1633, 11.0], [176.115707, 11.0], [177.514801, 12.0], [187.139496, 31.0], [202.0849, 999.0], [203.2099, 125.0], [213.128296, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 112.011 Da; putative annotation: N/A; putative formula: C4H4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:6201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330346", "EXTRACTSCAN": "8807", "SCANS": "8807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ea-6953000000-4d8a4359dfa2d5c39920"}, "peaks": [[57.033001, 23.0], [59.012299, 273.0], [67.552399, 15.0], [71.012299, 57.0], [72.991699, 23.0], [73.039398, 15.0], [74.023201, 36.0], [75.007202, 142.0], [78.957603, 14.0], [85.027901, 330.0], [87.007202, 60.0], [88.074402, 15.0], [89.022903, 87.0], [95.0121, 82.0], [99.007103, 152.0], [103.001999, 82.0], [107.0485, 214.0], [110.974098, 27.0], [111.007202, 25.0], [113.022697, 999.0], [115.002197, 29.0], [115.049698, 52.0], [116.032997, 18.0], [117.017502, 103.0], [124.005699, 22.0], [129.017502, 48.0], [140.183197, 15.0], [148.978607, 21.0], [157.012802, 41.0], [175.022995, 226.0], [186.055298, 25.0], [187.057297, 17.0], [214.523193, 15.0], [217.001907, 40.0], [217.700699, 14.0], [220.394196, 39.0], [230.868698, 20.0], [230.979507, 30.0], [265.07019, 28.0], [283.080292, 984.0], [284.08429, 36.0], [313.08551, 43.0], [314.066315, 31.0], [321.125488, 89.0], [329.876587, 17.0], [351.137909, 46.0], [353.894989, 16.0], [395.029785, 22.0], [395.093414, 241.0], [395.208008, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 209.8738 Da; putative annotation: N/A; putative formula: C4H2S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.899000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:5820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330347", "EXTRACTSCAN": "8808", "SCANS": "8808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4925000000-f661b2352e6c1d9ae94b"}, "peaks": [[59.012402, 178.0], [70.348503, 13.0], [71.0121, 29.0], [72.991898, 17.0], [75.007103, 61.0], [76.868698, 13.0], [78.957397, 25.0], [82.667099, 13.0], [85.027901, 231.0], [87.006897, 26.0], [89.022499, 15.0], [89.598701, 16.0], [94.923203, 46.0], [95.012299, 96.0], [96.920197, 19.0], [99.006897, 106.0], [100.133301, 14.0], [100.908798, 15.0], [103.002197, 63.0], [110.939003, 51.0], [112.936203, 195.0], [113.022697, 999.0], [114.025902, 21.0], [114.933197, 46.0], [115.001602, 16.0], [117.017303, 44.0], [129.017197, 42.0], [157.011703, 31.0], [175.022995, 337.0], [183.867401, 14.0], [220.911194, 55.0], [220.9935, 26.0], [221.081802, 21.0], [286.9711, 95.0], [288.968109, 340.0], [290.966187, 86.0], [324.945496, 395.0], [326.942413, 377.0], [346.928589, 17.0], [384.899689, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 231.922 Da; putative annotation: N/A; putative formula: C7H5OPS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.947000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:6014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330348", "EXTRACTSCAN": "8809", "SCANS": "8809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4923000000-79a76fd03a5f2f7eba9b"}, "peaks": [[55.071201, 15.0], [57.033199, 17.0], [59.012402, 158.0], [63.5709, 12.0], [71.012299, 32.0], [73.028, 13.0], [75.007401, 59.0], [78.957802, 31.0], [85.027901, 265.0], [87.007103, 25.0], [90.473801, 14.0], [95.012199, 105.0], [96.967903, 105.0], [99.007004, 119.0], [100.906097, 15.0], [103.002197, 77.0], [110.9394, 105.0], [112.936401, 178.0], [113.022697, 999.0], [114.026703, 19.0], [115.002403, 17.0], [116.926697, 16.0], [117.017799, 43.0], [129.018005, 26.0], [141.015503, 17.0], [148.042999, 17.0], [152.994293, 14.0], [157.013, 28.0], [161.009705, 49.0], [175.023102, 351.0], [199.914902, 14.0], [213.024307, 14.0], [220.895599, 40.0], [243.012299, 20.0], [286.971313, 167.0], [287.104492, 82.0], [288.967712, 316.0], [302.016907, 15.0], [324.945007, 801.0], [389.59729, 16.0], [406.945099, 38.0], [407.142212, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 162.84 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.912000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330349", "EXTRACTSCAN": "8810", "SCANS": "8810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r73-8902000000-06fcb8f56fb951b023b6"}, "peaks": [[55.017899, 39.0], [57.0336, 34.0], [58.005001, 15.0], [59.012798, 563.0], [60.016102, 14.0], [71.012901, 606.0], [72.016197, 19.0], [72.992104, 51.0], [73.028503, 259.0], [75.007797, 43.0], [78.958099, 90.0], [79.956398, 14.0], [80.964104, 36.0], [83.012901, 109.0], [85.028503, 273.0], [86.031898, 15.0], [87.007797, 68.0], [89.023499, 427.0], [95.012901, 46.0], [96.959198, 75.0], [96.968597, 43.0], [97.028503, 43.0], [99.007797, 100.0], [99.044296, 21.0], [101.023499, 999.0], [102.026703, 34.0], [109.028603, 17.0], [113.023499, 407.0], [114.027, 31.0], [119.034103, 150.0], [125.023399, 29.0], [127.0392, 53.0], [129.018494, 28.0], [131.033997, 46.0], [143.034195, 73.0], [145.049896, 39.0], [149.044998, 17.0], [159.029404, 51.0], [161.044998, 239.0], [162.048401, 19.0], [179.055695, 55.0], [193.071503, 885.0], [194.074799, 50.0], [195.076996, 17.0], [201.087601, 26.0], [354.113098, 21.0], [355.069885, 13.0], [355.125305, 684.0], [356.102509, 14.0], [356.128387, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 76.0312 Da; putative annotation: N/A; putative formula: C6H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:2265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330350", "EXTRACTSCAN": "8811", "SCANS": "8811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6900000000-1ed8fc54e5f5d55a5a52"}, "peaks": [[55.631699, 48.0], [59.013199, 335.0], [71.013298, 600.0], [72.9925, 53.0], [73.028999, 70.0], [85.029099, 173.0], [89.024101, 667.0], [93.0345, 381.0], [93.737396, 54.0], [99.008698, 386.0], [101.024498, 356.0], [109.029198, 76.0], [113.024399, 158.0], [119.035004, 99.0], [121.029404, 833.0], [123.045197, 999.0], [131.035004, 145.0], [137.024399, 384.0], [143.035095, 111.0], [145.029205, 59.0], [149.045395, 646.0], [161.0448, 51.0], [178.999405, 76.0], [179.035507, 69.0], [191.055496, 76.0], [293.087891, 179.0], [417.139801, 454.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 362.1736 Da; putative annotation: N/A; putative formula: C13H26N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:4482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330351", "EXTRACTSCAN": "8812", "SCANS": "8812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5714190000-228fcc2f9992974c3169"}, "peaks": [[51.549, 18.0], [63.236698, 23.0], [71.013901, 40.0], [72.058197, 21.0], [75.008904, 37.0], [83.040497, 21.0], [85.0298, 269.0], [87.008904, 45.0], [95.014099, 123.0], [99.009102, 102.0], [103.003799, 31.0], [113.024902, 508.0], [117.019501, 48.0], [128.840393, 19.0], [129.019897, 35.0], [139.378296, 19.0], [154.281204, 20.0], [165.056396, 62.0], [175.025894, 156.0], [215.173401, 22.0], [263.135498, 19.0], [267.518494, 19.0], [270.098114, 39.0], [292.080688, 24.0], [346.144592, 52.0], [347.152588, 85.0], [361.167999, 395.0], [387.310089, 21.0], [402.083496, 56.0], [491.131592, 71.0], [500.33371, 23.0], [519.191223, 27.0], [528.254395, 38.0], [537.201294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 20.0067 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-neg-dda:scan:5178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330352", "EXTRACTSCAN": "8813", "SCANS": "8813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-2900000000-5e062ca1dc458dd90140"}, "peaks": [[51.232101, 62.0], [59.012299, 165.0], [60.049999, 66.0], [73.754601, 79.0], [75.007202, 94.0], [77.669098, 79.0], [79.720398, 65.0], [79.955803, 134.0], [81.594803, 94.0], [84.219002, 66.0], [85.591698, 71.0], [95.048599, 274.0], [106.040604, 157.0], [119.049004, 90.0], [121.064301, 358.0], [121.071899, 74.0], [141.070908, 844.0], [145.075897, 276.0], [149.059402, 148.0], [160.975906, 198.0], [169.066193, 940.0], [189.056107, 117.0], [189.072296, 999.0], [189.090302, 227.0], [189.1129, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one (delta mass: 636.141 Da; putative annotation: N/A; putative formula: C44H20N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_GA6_01_3200:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330353", "EXTRACTSCAN": "8814", "SCANS": "8814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-0932000000-3a6d80c933169910d1dc"}, "peaks": [[91.0168, 10.0], [91.802498, 13.0], [95.049004, 12.0], [98.460098, 24.0], [109.026604, 11.0], [121.027901, 39.0], [123.044296, 86.0], [124.0168, 92.0], [136.0177, 17.0], [138.0327, 12.0], [139.002304, 20.0], [139.040497, 495.0], [149.024002, 384.0], [150.030304, 18.0], [151.007904, 23.0], [151.038803, 36.0], [152.009796, 61.0], [157.722198, 11.0], [160.019196, 10.0], [164.007599, 24.0], [165.018997, 327.0], [166.025696, 179.0], [167.033997, 557.0], [175.037399, 11.0], [177.022003, 94.0], [178.996994, 229.0], [181.050293, 25.0], [183.0327, 34.0], [191.029907, 27.0], [193.014694, 433.0], [194.022202, 64.0], [195.0289, 427.0], [196.034698, 32.0], [201.021393, 41.0], [226.011093, 22.0], [245.089905, 22.0], [255.029999, 22.0], [267.029907, 13.0], [272.066589, 11.0], [273.077515, 38.0], [284.037598, 19.0], [289.071899, 999.0], [290.075714, 69.0], [299.055298, 288.0], [300.026886, 13.0], [300.05719, 21.0], [317.067902, 977.0], [318.069885, 81.0], [319.067413, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clovamide (delta mass: 312.0825 Da; putative annotation: N/A; putative formula: C11H16N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3030:scan:169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330354", "EXTRACTSCAN": "8815", "SCANS": "8815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0749000000-79ef5a9f731cfae59d89"}, "peaks": [[132.568604, 65.0], [135.043793, 172.0], [149.044907, 124.0], [161.028793, 153.0], [169.819305, 84.0], [178.052704, 497.0], [222.039902, 603.0], [335.059814, 134.0], [358.092407, 999.0], [358.180298, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ga:scan:981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330355", "EXTRACTSCAN": "8816", "SCANS": "8816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vx-5920000000-1a367fd711c95e10e0b0"}, "peaks": [[51.530399, 17.0], [52.106098, 18.0], [57.0336, 36.0], [59.012901, 285.0], [61.987499, 24.0], [69.033798, 32.0], [71.013199, 201.0], [72.992401, 299.0], [73.0289, 80.0], [75.008003, 136.0], [79.956802, 87.0], [80.964699, 27.0], [85.028999, 435.0], [85.808998, 17.0], [87.008301, 30.0], [89.024002, 130.0], [95.013496, 83.0], [96.959801, 152.0], [99.008598, 40.0], [101.0243, 123.0], [103.003403, 89.0], [107.923698, 21.0], [111.772301, 19.0], [113.024399, 999.0], [114.027603, 24.0], [115.003899, 32.0], [124.007202, 395.0], [129.019608, 25.0], [131.035202, 129.0], [133.014694, 27.0], [155.108704, 28.0], [155.322296, 19.0], [157.014404, 40.0], [163.026306, 19.0], [173.490402, 19.0], [175.025497, 128.0], [181.458206, 18.0], [185.1185, 613.0], [186.121796, 30.0], [193.035294, 751.0], [193.051895, 37.0], [209.041595, 21.0], [216.991394, 34.0], [222.045105, 93.0], [279.160187, 25.0], [293.1427, 701.0], [294.147491, 87.0], [360.150085, 36.0], [361.150787, 86.0], [361.224091, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_V:scan:254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330356", "EXTRACTSCAN": "8817", "SCANS": "8817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g1-7910000000-da40f84d687c57103777"}, "peaks": [[57.033901, 49.0], [58.379601, 10.0], [59.013199, 281.0], [61.742199, 11.0], [65.893898, 10.0], [71.013199, 161.0], [72.9925, 97.0], [73.028999, 15.0], [75.008301, 191.0], [83.013199, 18.0], [85.029099, 500.0], [87.008499, 105.0], [89.024101, 29.0], [95.013603, 181.0], [96.680298, 12.0], [96.9599, 256.0], [99.008499, 195.0], [102.948601, 118.0], [103.003601, 87.0], [107.050301, 378.0], [110.8675, 12.0], [111.673203, 13.0], [113.024498, 999.0], [114.027802, 21.0], [115.003799, 58.0], [117.019203, 107.0], [117.115097, 14.0], [119.049301, 18.0], [129.019302, 66.0], [146.938995, 160.0], [151.039993, 169.0], [152.895294, 68.0], [152.918304, 15.0], [154.025497, 19.0], [162.057007, 13.0], [174.956802, 16.0], [175.024597, 123.0], [190.929199, 30.0], [208.065201, 32.0], [227.103897, 28.0], [242.013397, 21.0], [254.8591, 32.0], [282.853302, 32.0], [283.082397, 208.0], [298.8479, 24.0], [327.073914, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 45.9272 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83LM_BESC-905-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run39:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330357", "EXTRACTSCAN": "8818", "SCANS": "8818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1940000000-d18f507cb0b09e2e4e43"}, "peaks": [[59.013699, 58.0], [71.013802, 47.0], [73.029404, 85.0], [75.003098, 66.0], [83.013901, 18.0], [85.029404, 47.0], [89.024399, 45.0], [101.024399, 96.0], [102.561699, 16.0], [113.024696, 35.0], [118.993103, 244.0], [131.035004, 47.0], [133.050903, 28.0], [143.035004, 35.0], [147.899094, 20.0], [147.906204, 42.0], [147.913696, 40.0], [147.921295, 60.0], [147.928802, 40.0], [147.936005, 31.0], [147.943604, 19.0], [147.950302, 17.0], [147.998093, 20.0], [161.045593, 999.0], [162.982895, 508.0], [173.498993, 35.0], [180.432693, 19.0], [192.042694, 24.0], [195.558105, 16.0], [202.078796, 437.0], [202.095703, 86.0], [202.100693, 58.0], [206.962997, 29.0], [206.972702, 435.0], [207.051193, 86.0], [207.065796, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 293.1054 Da; putative annotation: N/A; putative formula: C18H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:7218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330358", "EXTRACTSCAN": "8819", "SCANS": "8819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-6890000000-d0b572c3bb0b6573953f"}, "peaks": [[55.646801, 13.0], [59.013699, 114.0], [59.190601, 11.0], [60.705799, 12.0], [61.3204, 12.0], [64.0093, 12.0], [69.115303, 12.0], [71.013802, 67.0], [72.992996, 31.0], [75.008598, 49.0], [78.5886, 11.0], [85.029404, 343.0], [87.0084, 30.0], [89.024399, 33.0], [92.064003, 21.0], [95.013901, 106.0], [99.008698, 98.0], [101.694, 14.0], [103.003601, 82.0], [112.293404, 11.0], [113.024399, 802.0], [113.0364, 14.0], [115.003601, 29.0], [116.853699, 13.0], [117.019203, 29.0], [129.018997, 32.0], [131.0354, 26.0], [142.066101, 17.0], [145.066193, 26.0], [165.4431, 13.0], [175.024704, 145.0], [193.0354, 158.0], [203.533493, 14.0], [219.281601, 14.0], [220.076508, 157.0], [236.147995, 13.0], [248.107895, 188.0], [248.224197, 13.0], [292.070892, 14.0], [292.098114, 999.0], [321.717987, 15.0], [325.313293, 14.0], [360.118988, 15.0], [425.779388, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 790.3985 Da; putative annotation: N/A; putative formula: C44H62N4O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330359", "EXTRACTSCAN": "8820", "SCANS": "8820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5910000002-3ad7393e893822bfe7a4"}, "peaks": [[70.167999, 28.0], [71.012703, 448.0], [73.028397, 231.0], [80.0588, 31.0], [83.012703, 53.0], [85.028397, 140.0], [87.007599, 68.0], [89.0233, 427.0], [95.012703, 48.0], [96.612503, 28.0], [97.028297, 101.0], [99.007698, 48.0], [101.0233, 999.0], [106.673302, 31.0], [113.0233, 341.0], [115.038902, 68.0], [119.033798, 203.0], [125.0233, 43.0], [131.033997, 165.0], [132.980606, 31.0], [143.033905, 243.0], [153.0047, 31.0], [159.029099, 40.0], [161.044693, 172.0], [163.060196, 109.0], [176.400406, 30.0], [179.055496, 71.0], [186.8302, 30.0], [187.3461, 34.0], [205.071198, 143.0], [220.871002, 42.0], [221.066101, 101.0], [238.596893, 30.0], [244.589096, 30.0], [247.080399, 39.0], [294.091888, 29.0], [318.113403, 31.0], [370.544586, 31.0], [463.268494, 48.0], [481.280914, 80.0], [512.964722, 30.0], [605.764282, 32.0], [625.324219, 66.0], [643.33252, 185.0], [750.985291, 31.0], [777.240479, 29.0], [789.389282, 112.0], [805.382874, 81.0], [858.64679, 39.0], [951.442688, 734.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 242.153 Da; putative annotation: N/A; putative formula: C14H18N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330360", "EXTRACTSCAN": "8821", "SCANS": "8821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-2903300000-10841c5110a844a393c2"}, "peaks": [[59.012901, 83.0], [71.013, 90.0], [73.028801, 14.0], [83.013, 61.0], [85.028603, 24.0], [87.007896, 210.0], [89.023598, 121.0], [95.013, 18.0], [97.028702, 12.0], [101.023598, 111.0], [113.023598, 194.0], [115.039299, 10.0], [115.0756, 999.0], [119.034203, 53.0], [125.023598, 24.0], [129.0186, 15.0], [129.091293, 192.0], [131.034195, 19.0], [139.075897, 41.0], [141.0186, 27.0], [143.034302, 82.0], [157.086502, 68.0], [161.044907, 111.0], [179.055801, 86.0], [205.108093, 21.0], [217.107803, 17.0], [259.118896, 11.0], [277.128998, 17.0], [303.494293, 11.0], [303.515198, 14.0], [305.087799, 14.0], [323.098511, 277.0], [341.109009, 482.0], [421.172394, 38.0], [439.182312, 783.0], [537.255615, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 656.4294 Da; putative annotation: N/A; putative formula: C31H66N2O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330361", "EXTRACTSCAN": "8822", "SCANS": "8822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-070d42e6a8d2b63d3d40"}, "peaks": [[71.012199, 129.0], [72.991402, 216.0], [73.027901, 82.0], [75.007103, 23.0], [80.999298, 17.0], [82.952698, 29.0], [83.684402, 20.0], [85.027802, 162.0], [89.022697, 134.0], [94.575104, 20.0], [95.012299, 35.0], [101.022697, 129.0], [103.001999, 156.0], [113.015198, 18.0], [113.022797, 391.0], [129.017593, 33.0], [131.033707, 123.0], [133.012497, 39.0], [157.012802, 40.0], [163.0233, 32.0], [175.023895, 36.0], [193.034393, 999.0], [250.030197, 21.0], [414.217987, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 1024.5945 Da; putative annotation: N/A; putative formula: C50H84N6O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1231.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330362", "EXTRACTSCAN": "8823", "SCANS": "8823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-faab0ceef40e17bbb284"}, "peaks": [[75.7855, 12.0], [80.964104, 13.0], [87.007301, 78.0], [91.524399, 14.0], [91.943802, 15.0], [93.033203, 543.0], [122.277199, 12.0], [135.0439, 646.0], [137.023102, 999.0], [148.344299, 13.0], [163.039001, 46.0], [179.033997, 718.0], [187.2388, 12.0], [189.010605, 12.0], [207.029205, 348.0], [288.721008, 14.0], [329.259888, 14.0], [430.712097, 16.0], [444.538605, 14.0], [491.483612, 14.0], [852.941528, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 606.4134 Da; putative annotation: N/A; putative formula: C35H58O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.443000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330363", "EXTRACTSCAN": "8824", "SCANS": "8824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-19f8d3ca0c8585d3166f"}, "peaks": [[87.007301, 80.0], [93.033096, 500.0], [135.043701, 573.0], [137.022995, 999.0], [163.038803, 54.0], [179.033905, 628.0], [207.029099, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 292.0803 Da; putative annotation: N/A; putative formula: C12H20O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S11_neg_1:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330364", "EXTRACTSCAN": "8825", "SCANS": "8825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mjc-9514000000-cc990015248a8ea7bb94"}, "peaks": [[59.012798, 999.0], [68.994797, 189.0], [71.013, 425.0], [73.028603, 286.0], [74.445099, 140.0], [83.013, 201.0], [85.028702, 185.0], [87.008003, 530.0], [89.023697, 545.0], [101.023804, 539.0], [106.319, 145.0], [112.984703, 366.0], [113.024002, 443.0], [131.0354, 157.0], [143.935394, 163.0], [161.045197, 314.0], [179.055695, 169.0], [219.323105, 543.0], [233.937805, 150.0], [303.162201, 174.0], [323.098511, 345.0], [341.108887, 790.0], [383.1203, 600.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1H-Indol-5-yl)ethanone (delta mass: 71.0003 Da; putative annotation: N/A; putative formula: C2HNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_3_2:scan:679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330365", "EXTRACTSCAN": "8826", "SCANS": "8826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0910000000-a8f7fa83a52f08371084"}, "peaks": [[57.034401, 26.0], [116.051102, 138.0], [116.063103, 37.0], [158.061401, 999.0], [186.061203, 23.0], [229.058304, 77.0], [229.069107, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Elmycin A (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330366", "EXTRACTSCAN": "8827", "SCANS": "8827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gj-0933000000-74582754b284587abf27"}, "peaks": [[93.033203, 63.0], [121.028198, 999.0], [149.0233, 818.0], [165.018402, 11.0], [173.023605, 20.0], [174.031494, 20.0], [175.0755, 232.0], [189.0186, 35.0], [202.026993, 26.0], [263.07901, 12.0], [263.107513, 84.0], [279.102814, 37.0], [281.081787, 509.0], [287.092712, 24.0], [289.085999, 15.0], [295.097595, 74.0], [297.113007, 120.0], [305.102997, 25.0], [307.097687, 218.0], [321.062286, 20.0], [325.108093, 336.0], [335.112915, 10.0], [343.1185, 211.0], [349.054901, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorobenzophenone (delta mass: 134.0733 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:2667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330367", "EXTRACTSCAN": "8828", "SCANS": "8828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2291000000-ee186fa193da91086003"}, "peaks": [[57.0331, 12.0], [65.0019, 22.0], [83.012299, 14.0], [83.048798, 491.0], [87.354301, 11.0], [87.465599, 11.0], [107.012398, 28.0], [119.0494, 18.0], [130.9823, 15.0], [143.048996, 32.0], [145.028503, 124.0], [151.002594, 97.0], [151.165207, 11.0], [158.949905, 19.0], [158.977005, 73.0], [161.059692, 24.0], [175.075699, 14.0], [185.060104, 70.0], [201.018295, 136.0], [209.897003, 12.0], [226.964798, 15.0], [229.050201, 507.0], [237.054993, 24.0], [256.983307, 15.0], [257.715088, 11.0], [261.092712, 32.0], [264.008514, 13.0], [279.066101, 999.0], [287.201599, 13.0], [294.980011, 13.0], [302.985596, 13.0], [319.228088, 17.0], [322.990997, 20.0], [331.19101, 44.0], [342.977112, 12.0], [345.113098, 14.0], [363.123108, 172.0], [363.171692, 16.0], [363.217285, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384898-01!1,3,6,8-tetrahydroxy-2-(1-hydroxyhexyl)anthracene-9,10-dione (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_7:scan:3236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330368", "EXTRACTSCAN": "8829", "SCANS": "8829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-0019000000-9eba886f8a4d4a406c83"}, "peaks": [[59.1796, 29.0], [64.014198, 29.0], [68.650703, 27.0], [88.692398, 35.0], [97.751999, 30.0], [103.808899, 35.0], [131.227905, 29.0], [242.103394, 36.0], [247.040207, 33.0], [258.017212, 115.0], [286.011292, 296.0], [298.756409, 35.0], [301.035187, 914.0], [312.068604, 50.0], [356.090393, 632.0], [371.1138, 999.0], [379.668304, 41.0], [380.599915, 36.0], [439.190308, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 128.1204 Da; putative annotation: N/A; putative formula: C8H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:2531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330369", "EXTRACTSCAN": "8830", "SCANS": "8830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0950000000-1e35f6b15e63a6722ec5"}, "peaks": [[56.157101, 10.0], [68.967102, 11.0], [76.721802, 14.0], [77.908897, 11.0], [81.033096, 54.0], [86.542999, 12.0], [105.033501, 31.0], [116.346199, 11.0], [120.812698, 11.0], [123.043999, 711.0], [130.982498, 58.0], [149.023407, 332.0], [158.950699, 28.0], [158.977707, 99.0], [167.034103, 399.0], [172.914398, 11.0], [174.954498, 15.0], [226.992493, 12.0], [251.165604, 20.0], [254.987701, 28.0], [267.341492, 12.0], [277.144897, 46.0], [295.155212, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 223.1207 Da; putative annotation: N/A; putative formula: C12H17NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:3957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330370", "EXTRACTSCAN": "8831", "SCANS": "8831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-3942210000-f0995f123c54a83a73d6"}, "peaks": [[50.790699, 13.0], [59.013199, 106.0], [62.466099, 12.0], [65.400398, 12.0], [69.773102, 14.0], [71.013397, 180.0], [73.028999, 16.0], [74.757004, 14.0], [80.675003, 14.0], [89.0242, 366.0], [89.029297, 29.0], [101.024399, 150.0], [103.943398, 18.0], [106.636803, 15.0], [113.024597, 88.0], [115.040199, 17.0], [116.071701, 920.0], [119.034897, 214.0], [121.029404, 37.0], [123.045303, 223.0], [124.169197, 15.0], [125.024101, 74.0], [131.034805, 23.0], [143.035095, 57.0], [156.289597, 16.0], [161.045593, 58.0], [179.056, 282.0], [208.034302, 16.0], [221.066406, 69.0], [263.079102, 17.0], [269.071106, 15.0], [284.244385, 18.0], [285.0979, 999.0], [323.098114, 599.0], [447.151001, 495.0], [468.970306, 17.0], [564.229614, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 120.1154 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12a-SA3-CC:scan:3729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330371", "EXTRACTSCAN": "8832", "SCANS": "8832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2900000000-aa110ca41072f48de9e8"}, "peaks": [[71.012398, 99.0], [72.273804, 98.0], [85.027901, 167.0], [87.007401, 220.0], [92.109596, 238.0], [101.022903, 123.0], [101.117302, 107.0], [111.0075, 999.0], [119.033501, 131.0], [123.690903, 101.0], [129.017303, 112.0], [144.141693, 95.0], [158.780701, 98.0], [191.018997, 888.0], [210.936401, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pesticide5_Prothioconazole_C14H15Cl2N3OS_Redigo (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080604:Pesticide_Mix5_neg:scan:1832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330372", "EXTRACTSCAN": "8833", "SCANS": "8833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2109000000-c2b291b049f713d5ee31"}, "peaks": [[98.9897, 44.0], [99.997597, 275.0], [122.036102, 16.0], [125.016602, 115.0], [180.024002, 79.0], [183.004501, 13.0], [216.000397, 31.0], [264.036987, 56.0], [278.016602, 11.0], [306.048096, 85.0], [342.024414, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 168.0782 Da; putative annotation: N/A; putative formula: C9H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:1405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330373", "EXTRACTSCAN": "8834", "SCANS": "8834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9442000000-d28bca794081b775e1c1"}, "peaks": [[55.623402, 87.0], [59.012501, 999.0], [65.186302, 81.0], [71.012497, 889.0], [73.028, 265.0], [73.590103, 85.0], [81.033203, 118.0], [85.028099, 213.0], [89.023102, 233.0], [95.012299, 126.0], [96.170898, 100.0], [99.007301, 115.0], [101.022903, 469.0], [113.023201, 265.0], [119.033897, 137.0], [137.629593, 93.0], [159.360107, 100.0], [161.044495, 198.0], [167.019104, 94.0], [185.080795, 222.0], [229.070602, 284.0], [234.357498, 118.0], [275.018311, 223.0], [275.077087, 824.0], [280.223999, 96.0], [286.124512, 108.0], [292.354492, 114.0], [319.009186, 258.0], [319.0672, 186.0], [319.104706, 194.0], [319.138611, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 336.2333 Da; putative annotation: N/A; putative formula: C19H33N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_3_NEG_C18:scan:10452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330374", "EXTRACTSCAN": "8835", "SCANS": "8835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8901030000-3f687f3f22d5fc00bcb5"}, "peaks": [[57.034401, 80.0], [58.8055, 24.0], [59.013699, 203.0], [71.013702, 187.0], [72.992897, 192.0], [73.029198, 77.0], [75.008598, 284.0], [85.029297, 486.0], [87.008598, 66.0], [89.0242, 79.0], [95.013802, 74.0], [96.960403, 23.0], [99.008598, 44.0], [100.933403, 39.0], [101.025002, 53.0], [103.003601, 53.0], [105.875099, 26.0], [113.0243, 999.0], [115.004097, 47.0], [116.928398, 90.0], [131.035202, 107.0], [133.013702, 72.0], [143.667206, 25.0], [151.305603, 23.0], [157.014099, 35.0], [157.087097, 63.0], [162.069305, 37.0], [175.024796, 194.0], [177.092499, 72.0], [193.035294, 95.0], [211.971298, 25.0], [224.061493, 28.0], [243.443298, 24.0], [256.225189, 31.0], [283.263, 37.0], [335.223511, 339.0], [358.642792, 27.0], [511.258514, 745.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 397.9232 Da; putative annotation: N/A; putative formula: C15H12OP2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "572.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330375", "EXTRACTSCAN": "8836", "SCANS": "8836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3936100000-dba7363a669aa8a84485"}, "peaks": [[59.012402, 109.0], [72.460297, 50.0], [82.230499, 50.0], [84.883698, 52.0], [85.027901, 200.0], [89.3358, 49.0], [95.012703, 67.0], [99.007401, 59.0], [103.0019, 90.0], [112.936203, 137.0], [113.022697, 804.0], [113.919197, 58.0], [114.933701, 81.0], [118.853302, 50.0], [175.022903, 411.0], [192.999802, 56.0], [222.448593, 89.0], [286.974304, 60.0], [288.967987, 306.0], [290.966003, 116.0], [324.946198, 142.0], [326.942505, 999.0], [338.170288, 57.0], [408.94339, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stearidonic acid (delta mass: 225.0767 Da; putative annotation: N/A; putative formula: C7H16NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_60_22:scan:3371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330376", "EXTRACTSCAN": "8837", "SCANS": "8837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1090000000-b8f3757dd5538b817544"}, "peaks": [[59.0126, 120.0], [66.693199, 27.0], [66.695198, 25.0], [78.957901, 73.0], [83.049202, 18.0], [168.042496, 43.0], [177.0914, 14.0], [177.164307, 92.0], [203.179901, 16.0], [224.069305, 37.0], [231.2117, 245.0], [242.079895, 79.0], [257.191406, 16.0], [275.201996, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 235.0704 Da; putative annotation: N/A; putative formula: C9H9N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:3352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330377", "EXTRACTSCAN": "8838", "SCANS": "8838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-6910000000-b0a3907bc6c1cfb1ac25"}, "peaks": [[44.996201, 317.0], [57.032501, 14.0], [59.011799, 316.0], [71.012703, 155.0], [73.028297, 45.0], [75.006302, 18.0], [85.0271, 38.0], [87.0056, 37.0], [89.0215, 999.0], [97.029198, 23.0], [101.021698, 262.0], [107.031303, 23.0], [111.004799, 23.0], [113.021698, 336.0], [119.032501, 481.0], [125.026199, 18.0], [128.029694, 14.0], [129.017502, 199.0], [131.035095, 157.0], [143.031906, 85.0], [147.027695, 64.0], [149.042007, 71.0], [153.012497, 14.0], [161.042404, 375.0], [165.044098, 18.0], [179.052795, 641.0], [193.030197, 122.0], [194.060593, 14.0], [207.0513, 28.0], [221.064194, 312.0], [245.066696, 25.0], [263.072113, 18.0], [291.066895, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eurostoside (delta mass: 67.9973 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8479:scan:312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330378", "EXTRACTSCAN": "8839", "SCANS": "8839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-0903700000-64f2e95b29904457ef9d"}, "peaks": [[118.0448, 163.0], [145.033295, 520.0], [153.322601, 203.0], [157.219803, 120.0], [163.038803, 133.0], [165.057297, 104.0], [311.093597, 377.0], [329.107788, 84.0], [491.151398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 132.0522 Da; putative annotation: N/A; putative formula: C6H13O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C6_RC6_01_8480:scan:338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330379", "EXTRACTSCAN": "8840", "SCANS": "8840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0020290000-107f38f8a190f7ac806b"}, "peaks": [[191.055603, 12.0], [281.153687, 18.0], [299.16571, 237.0], [341.176208, 12.0], [461.219696, 274.0], [593.260376, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-Guanidinoglutaric acid (delta mass: 129.0324 Da; putative annotation: N/A; putative formula: C7H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330380", "EXTRACTSCAN": "8841", "SCANS": "8841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1910000000-e78076c9ea0afbc936ae"}, "peaks": [[57.321201, 21.0], [59.012402, 24.0], [67.750801, 20.0], [71.138702, 24.0], [80.963997, 45.0], [90.848, 22.0], [91.424797, 22.0], [92.662598, 132.0], [93.052101, 23.0], [94.734703, 19.0], [96.958504, 24.0], [101.0755, 23.0], [102.055, 135.0], [102.750801, 22.0], [112.9366, 39.0], [116.926498, 35.0], [128.033707, 999.0], [133.012207, 23.0], [135.011703, 21.0], [146.033203, 30.0], [146.044907, 876.0], [170.044098, 94.0], [188.057495, 48.0], [213.085999, 51.0], [234.995102, 30.0], [235.029297, 34.0], [237.044693, 127.0], [280.491913, 22.0], [281.076508, 24.0], [299.086792, 32.0], [317.099701, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 42.0109 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S2_W1:scan:1063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330381", "EXTRACTSCAN": "8842", "SCANS": "8842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-80a6cb85c3ad61e4d287"}, "peaks": [[56.9809, 999.0], [57.9757, 252.0], [59.014099, 847.0], [124.037498, 491.0], [140.018402, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 42.0109 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_01:scan:881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330382", "EXTRACTSCAN": "8843", "SCANS": "8843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-9500000000-7215f76c15cd98f7019e"}, "peaks": [[55.020599, 97.0], [59.0144, 531.0], [73.0298, 92.0], [79.958702, 82.0], [80.964996, 753.0], [83.013802, 182.0], [83.051399, 42.0], [87.007202, 72.0], [89.006203, 999.0], [91.0028, 190.0], [99.010201, 46.0], [99.024101, 15.0], [101.024399, 31.0], [113.0242, 49.0], [117.017502, 50.0], [125.029602, 86.0], [127.028297, 156.0], [173.027496, 81.0], [173.057007, 182.0], [191.003494, 64.0], [191.037796, 636.0], [191.082108, 255.0], [191.107407, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 378.1528 Da; putative annotation: N/A; putative formula: C21H24N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:9980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330383", "EXTRACTSCAN": "8844", "SCANS": "8844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-7797100000-b46a307d67f8bdbbd3d7"}, "peaks": [[50.205002, 92.0], [52.414299, 97.0], [53.122601, 117.0], [54.772701, 91.0], [60.4837, 111.0], [66.925301, 87.0], [67.569801, 98.0], [68.374397, 99.0], [79.394501, 120.0], [83.049896, 157.0], [89.023903, 133.0], [91.913696, 147.0], [99.008698, 146.0], [109.029297, 179.0], [115.453697, 114.0], [121.029701, 177.0], [130.873993, 120.0], [133.241104, 141.0], [138.163605, 111.0], [169.014099, 413.0], [197.082199, 295.0], [205.086899, 615.0], [215.0923, 557.0], [216.095093, 112.0], [241.755096, 122.0], [255.250397, 114.0], [262.199188, 120.0], [271.318695, 134.0], [305.899109, 144.0], [327.123596, 999.0], [328.126312, 184.0], [357.90979, 124.0], [408.611786, 122.0], [428.546387, 111.0], [582.253723, 118.0], [657.258911, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 102.0678 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330384", "EXTRACTSCAN": "8845", "SCANS": "8845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3i-9530000000-8c9bed8e575f7ea1cd17"}, "peaks": [[55.018299, 94.0], [55.6255, 77.0], [57.548698, 83.0], [59.013199, 523.0], [59.363998, 78.0], [61.0774, 81.0], [61.875599, 82.0], [71.013397, 999.0], [72.992699, 159.0], [73.029198, 190.0], [83.013603, 181.0], [83.125603, 98.0], [84.201599, 87.0], [85.029198, 392.0], [87.0084, 131.0], [89.0243, 736.0], [89.6502, 81.0], [97.0093, 87.0], [99.008797, 83.0], [101.024399, 818.0], [111.426598, 88.0], [113.0243, 285.0], [119.034897, 349.0], [119.071404, 109.0], [121.896004, 85.0], [130.258301, 99.0], [159.029297, 156.0], [161.0457, 546.0], [186.4245, 121.0], [214.407196, 100.0], [223.759903, 88.0], [235.368393, 106.0], [260.666412, 99.0], [280.983093, 200.0], [281.091705, 124.0], [281.123108, 737.0], [281.24881, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 300.2097 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ80_neg_1:scan:3120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330385", "EXTRACTSCAN": "8846", "SCANS": "8846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-9531000000-ed08715cfa8f748f7cf3"}, "peaks": [[51.661701, 123.0], [55.591301, 127.0], [55.6562, 129.0], [57.0336, 999.0], [59.012798, 665.0], [71.012901, 359.0], [85.028702, 265.0], [85.083397, 145.0], [89.023102, 304.0], [96.959297, 363.0], [99.044296, 527.0], [101.023399, 606.0], [113.023399, 364.0], [119.033798, 229.0], [126.904404, 388.0], [134.894501, 139.0], [161.044998, 393.0], [166.010605, 160.0], [225.205795, 320.0], [225.229599, 175.0], [273.222687, 995.0], [299.203186, 200.0], [317.212494, 693.0], [479.268005, 355.0], [605.94873, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100695 N-Acetylneuraminic acid|NAN|NANA|Neu5Ac|Lactaminic acid|Sialic acid|5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid|Neuraminic acid N-acetate|Aceneuramic Acid|5-Acetylamino-3,5-dideoxy-D-g (delta mass: 82.0035 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1A:scan:1284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330386", "EXTRACTSCAN": "8847", "SCANS": "8847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-7911000000-7a8839d7701ab80ff089"}, "peaks": [[52.503899, 76.0], [65.280502, 63.0], [81.266403, 73.0], [87.008499, 999.0], [92.927399, 97.0], [98.060699, 151.0], [100.039902, 90.0], [115.573196, 72.0], [148.756805, 88.0], [148.768906, 94.0], [148.775406, 129.0], [148.781693, 172.0], [148.788101, 122.0], [148.794495, 119.0], [148.800995, 105.0], [169.0112, 119.0], [169.018997, 76.0], [170.045593, 122.0], [173.459396, 229.0], [177.636993, 67.0], [188.971497, 71.0], [198.099594, 74.0], [210.037796, 212.0], [308.098511, 242.0], [386.769012, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100695 N-Acetylneuraminic acid|NAN|NANA|Neu5Ac|Lactaminic acid|Sialic acid|5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid|Neuraminic acid N-acetate|Aceneuramic Acid|5-Acetylamino-3,5-dideoxy-D-g (delta mass: 75.9303 Da; putative annotation: N/A; putative formula: H-2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1A:scan:1384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330387", "EXTRACTSCAN": "8848", "SCANS": "8848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9401000000-55b4d673c7b1fba9a8d6"}, "peaks": [[53.041302, 80.0], [54.841301, 77.0], [56.082802, 92.0], [62.016201, 89.0], [69.020203, 74.0], [80.360001, 83.0], [87.008499, 999.0], [98.060501, 137.0], [101.571701, 80.0], [130.604202, 84.0], [162.937897, 121.0], [170.045303, 241.0], [173.463104, 309.0], [292.299286, 99.0], [308.098206, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Epoxysuccinyl-L-leucylamido(4-guanidino)butane (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_DEP:scan:2257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330388", "EXTRACTSCAN": "8849", "SCANS": "8849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3942000000-05dee78ec81818cd5e98"}, "peaks": [[58.040798, 86.0], [72.008797, 12.0], [72.992699, 15.0], [82.097603, 11.0], [83.060997, 13.0], [85.016502, 27.0], [87.008598, 776.0], [90.991203, 14.0], [91.901703, 13.0], [99.080597, 12.0], [112.087898, 200.0], [114.092102, 349.0], [115.0867, 12.0], [126.091797, 27.0], [128.107697, 15.0], [129.091797, 26.0], [129.102402, 16.0], [138.091904, 18.0], [141.1035, 27.0], [153.102707, 56.0], [155.082199, 148.0], [155.118393, 23.0], [158.129898, 17.0], [159.542892, 13.0], [159.595703, 12.0], [159.644302, 15.0], [168.139496, 96.0], [169.084702, 46.0], [169.097595, 24.0], [183.150101, 13.0], [185.165604, 999.0], [197.166107, 104.0], [198.160706, 14.0], [200.649399, 13.0], [210.160995, 99.0], [211.106201, 47.0], [212.176407, 18.0], [214.191605, 114.0], [224.176193, 27.0], [226.156906, 104.0], [226.191803, 243.0], [227.187607, 162.0], [268.177399, 109.0], [268.213287, 58.0], [284.208313, 55.0], [294.1922, 24.0], [312.202911, 124.0], [338.183289, 20.0], [356.19339, 374.0], [378.171112, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 604.4372 Da; putative annotation: N/A; putative formula: C35H61N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:5016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330389", "EXTRACTSCAN": "8850", "SCANS": "8850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8962000600-15c2c1a42a0d6f51c228"}, "peaks": [[59.014198, 328.0], [71.014297, 279.0], [73.030197, 114.0], [89.024696, 553.0], [101.025002, 499.0], [102.9571, 165.0], [111.436897, 127.0], [113.025703, 119.0], [161.046494, 196.0], [179.057205, 294.0], [221.067902, 241.0], [255.235596, 163.0], [279.234314, 397.0], [280.238892, 275.0], [347.263092, 157.0], [348.260101, 171.0], [487.133911, 110.0], [559.479675, 108.0], [737.485596, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 790.5275 Da; putative annotation: N/A; putative formula: C48H62N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1147.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:5526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330390", "EXTRACTSCAN": "8851", "SCANS": "8851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-a47bbe8dd05f8cc3ce9f"}, "peaks": [[51.540401, 19.0], [52.723701, 22.0], [67.875, 21.0], [68.809898, 20.0], [92.862198, 23.0], [191.109207, 37.0], [218.528, 20.0], [313.218994, 219.0], [339.196503, 118.0], [357.208801, 999.0], [358.21051, 25.0], [387.182495, 42.0], [448.178711, 20.0], [729.348022, 35.0], [745.392029, 48.0], [767.352112, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 138.035 Da; putative annotation: N/A; putative formula: C6H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089739:BLANK-_5:scan:1821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330391", "EXTRACTSCAN": "8852", "SCANS": "8852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0509000000-601f388ef347a275cb4d"}, "peaks": [[50.183601, 14.0], [61.186901, 13.0], [69.549698, 13.0], [79.957497, 20.0], [94.911003, 12.0], [119.051201, 33.0], [183.010803, 550.0], [184.019897, 39.0], [197.027496, 34.0], [201.900497, 13.0], [249.466995, 14.0], [325.183594, 999.0], [355.212189, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 804.2129 Da; putative annotation: N/A; putative formula: C31H44N6O13S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-SA3-CC:scan:5929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330392", "EXTRACTSCAN": "8853", "SCANS": "8853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbl-9736004000-5446369bde4aa42bcf02"}, "peaks": [[76.3508, 17.0], [77.8144, 18.0], [84.0205, 30.0], [85.028, 999.0], [90.212898, 17.0], [92.1082, 89.0], [124.979897, 18.0], [129.018005, 133.0], [147.028793, 130.0], [151.003601, 21.0], [155.483398, 20.0], [156.026596, 19.0], [173.007401, 20.0], [191.018997, 588.0], [193.050201, 34.0], [209.0298, 471.0], [209.876999, 19.0], [300.027893, 512.0], [301.035614, 207.0], [351.463287, 22.0], [385.079315, 63.0], [609.147522, 532.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 185.9764 Da; putative annotation: N/A; putative formula: C2H6N2O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep2:scan:4344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330393", "EXTRACTSCAN": "8854", "SCANS": "8854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2392000000-ab088dc41a6ce5084e29"}, "peaks": [[51.140701, 40.0], [51.730598, 39.0], [51.8125, 42.0], [53.6026, 39.0], [62.163799, 40.0], [76.501999, 41.0], [79.404404, 42.0], [90.811699, 51.0], [104.633003, 45.0], [108.989601, 50.0], [111.297096, 45.0], [118.9916, 94.0], [123.594299, 45.0], [144.184906, 47.0], [148.511795, 44.0], [151.444397, 42.0], [152.702606, 43.0], [161.046494, 40.0], [166.991592, 49.0], [191.187805, 42.0], [198.556198, 44.0], [202.993301, 39.0], [205.383102, 43.0], [215.012802, 999.0], [215.026093, 240.0], [215.761993, 44.0], [219.512695, 39.0], [263.473785, 42.0], [296.997498, 56.0], [301.687714, 92.0], [316.983612, 72.0], [340.983398, 94.0], [360.990204, 87.0], [380.978302, 154.0], [400.983612, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5.alpha.-Androstan-3.alpha.,17.beta.-diol-O-3-.beta.-glucuronic acid (delta mass: 58.005 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP1001_2_Neg_RP:scan:2320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330394", "EXTRACTSCAN": "8855", "SCANS": "8855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9000000000-a9d8bb99fac69f594f4a"}, "peaks": [[55.0187, 412.0], [56.105099, 29.0], [57.0345, 305.0], [57.0368, 36.0], [58.005798, 33.0], [59.013599, 180.0], [61.988201, 86.0], [68.998199, 69.0], [69.216797, 35.0], [71.014, 375.0], [72.993301, 216.0], [73.0299, 37.0], [75.008904, 999.0], [79.561096, 33.0], [81.118797, 40.0], [85.0298, 244.0], [87.009201, 51.0], [91.928398, 43.0], [91.933601, 126.0], [96.960899, 45.0], [103.175598, 36.0], [107.649002, 37.0], [113.024498, 78.0], [115.183899, 35.0], [118.966599, 70.0], [168.368301, 37.0], [192.225906, 39.0], [193.979401, 39.0], [212.920807, 35.0], [261.673401, 39.0], [332.287292, 46.0], [385.765411, 36.0], [481.105194, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 294.1503 Da; putative annotation: N/A; putative formula: C13H26O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_GA10_01_8458:scan:491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330395", "EXTRACTSCAN": "8856", "SCANS": "8856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-ed7adb39d24af1025bc5"}, "peaks": [[112.992699, 257.0], [136.004196, 221.0], [151.038406, 166.0], [151.460098, 90.0], [156.834198, 66.0], [168.040604, 226.0], [169.051804, 999.0], [174.955399, 114.0], [187.014801, 195.0], [258.907501, 132.0], [371.020996, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate (delta mass: 67.9886 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_GC12_01_8222:scan:431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330396", "EXTRACTSCAN": "8857", "SCANS": "8857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0930100000-38d9012b3318f2852e1e"}, "peaks": [[108.583397, 148.0], [137.029999, 121.0], [138.032593, 327.0], [179.033905, 181.0], [182.017899, 222.0], [189.085693, 120.0], [196.033096, 329.0], [197.046402, 999.0], [199.421997, 67.0], [205.085999, 126.0], [217.085495, 795.0], [235.107697, 79.0], [287.090515, 101.0], [318.987091, 137.0], [361.014404, 62.0], [371.149597, 74.0], [415.142212, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 140.0845 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330397", "EXTRACTSCAN": "8858", "SCANS": "8858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-3935000000-4cfcdd0f9b6a201976fa"}, "peaks": [[55.512798, 23.0], [58.029598, 39.0], [60.533298, 24.0], [65.191902, 25.0], [70.351501, 70.0], [70.354797, 31.0], [74.024803, 151.0], [79.957397, 42.0], [80.965202, 28.0], [86.024902, 47.0], [87.056198, 28.0], [93.005898, 28.0], [99.056198, 40.0], [128.035507, 415.0], [135.003403, 25.0], [135.057297, 34.0], [141.066803, 29.0], [143.046295, 735.0], [146.046005, 45.0], [160.007599, 164.0], [172.554306, 27.0], [175.220001, 23.0], [179.046997, 118.0], [210.088593, 103.0], [254.078796, 163.0], [272.088715, 304.0], [278.785889, 28.0], [288.065704, 106.0], [306.076813, 999.0], [341.071014, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C (delta mass: 213.9877 Da; putative annotation: N/A; putative formula: C4H7O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:3683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330398", "EXTRACTSCAN": "8859", "SCANS": "8859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-4900000000-9a1d8a7e06307245e91a"}, "peaks": [[58.005299, 10.0], [59.013199, 52.0], [71.013397, 190.0], [72.992699, 29.0], [73.028999, 18.0], [85.028999, 13.0], [87.008499, 458.0], [112.9879, 22.0], [115.0037, 533.0], [175.024796, 999.0], [389.17981, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 372.2515 Da; putative annotation: N/A; putative formula: C20H36O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089766:B8AM:scan:2748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330399", "EXTRACTSCAN": "8860", "SCANS": "8860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9840000000-5d1b64e6d94e266ed29c"}, "peaks": [[51.176399, 44.0], [54.0186, 45.0], [54.615799, 49.0], [55.7187, 48.0], [57.033298, 75.0], [59.0126, 703.0], [63.059299, 60.0], [67.848701, 48.0], [68.994797, 54.0], [71.012802, 999.0], [73.028297, 198.0], [83.012901, 77.0], [85.028397, 264.0], [87.007797, 313.0], [89.023499, 879.0], [92.1091, 67.0], [97.064796, 73.0], [99.007797, 98.0], [101.023697, 829.0], [109.028702, 64.0], [112.985397, 94.0], [113.024002, 540.0], [117.385498, 58.0], [119.034401, 270.0], [127.039299, 134.0], [131.034393, 469.0], [143.0345, 121.0], [145.050095, 85.0], [157.475693, 65.0], [159.029495, 150.0], [161.0448, 765.0], [174.954498, 71.0], [179.055695, 119.0], [183.030106, 72.0], [201.672607, 75.0], [221.066406, 564.0], [221.633194, 85.0], [225.185501, 762.0], [226.189896, 81.0], [265.14859, 129.0], [293.195312, 80.0], [295.806396, 64.0], [346.605194, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 203.0764 Da; putative annotation: N/A; putative formula: C4H9N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_54_EMR_04_17_BS_Hilic_neg-EMR_04_17_BS:scan:1362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330400", "EXTRACTSCAN": "8861", "SCANS": "8861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2901000000-72977723a3edea047f71"}, "peaks": [[85.028297, 122.0], [87.007797, 387.0], [95.011803, 48.0], [103.040604, 162.0], [113.024101, 176.0], [115.004501, 207.0], [124.997704, 49.0], [129.012604, 13.0], [157.014893, 214.0], [175.024399, 999.0], [198.080704, 62.0], [203.073502, 31.0], [204.093597, 32.0], [222.016098, 33.0], [227.983597, 17.0], [270.995209, 73.0], [334.086212, 40.0], [378.1026, 129.0], [378.140808, 43.0], [378.180389, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdesmethoxycurcumin (delta mass: 198.095 Da; putative annotation: N/A; putative formula: C8H14N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330401", "EXTRACTSCAN": "8862", "SCANS": "8862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-3916000000-d6b628a445bd2644f9f9"}, "peaks": [[69.0345, 20.0], [71.013802, 150.0], [73.029404, 76.0], [81.034599, 15.0], [83.013802, 23.0], [85.029503, 70.0], [87.008797, 15.0], [89.024399, 103.0], [97.029503, 54.0], [99.008797, 13.0], [101.024399, 163.0], [103.0401, 123.0], [106.042503, 13.0], [113.024498, 19.0], [115.0401, 15.0], [119.035004, 68.0], [119.050201, 13.0], [123.045197, 17.0], [125.024498, 225.0], [127.0401, 18.0], [135.045303, 18.0], [143.035095, 26.0], [145.050705, 42.0], [147.913696, 10.0], [147.923599, 11.0], [151.040207, 11.0], [151.076508, 287.0], [153.019302, 13.0], [163.040207, 11.0], [163.061203, 351.0], [202.078796, 125.0], [202.095901, 31.0], [202.100601, 18.0], [205.071701, 17.0], [247.082397, 50.0], [289.092896, 30.0], [307.103485, 999.0], [307.122894, 14.0], [307.135498, 11.0], [459.114197, 15.0], [459.1875, 90.0], [505.192902, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU080253 3-Methylbenzoic acid|M-Toluic acid (delta mass: 28.9848 Da; putative annotation: N/A; putative formula: NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "164.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_C_Caulobacter_sp_URHA0033______Run141:scan:768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330402", "EXTRACTSCAN": "8863", "SCANS": "8863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3900000000-47d6cc54eadc7a5d9793"}, "peaks": [[53.074799, 11.0], [53.2103, 11.0], [55.745602, 11.0], [57.4161, 10.0], [61.987, 19.0], [65.024101, 13.0], [79.9561, 14.0], [82.925499, 11.0], [85.715897, 12.0], [86.857399, 12.0], [92.049202, 66.0], [93.033203, 667.0], [107.855797, 14.0], [108.020401, 262.0], [120.044403, 178.0], [121.028297, 32.0], [121.064796, 16.0], [135.044006, 999.0], [136.039398, 21.0], [146.024002, 110.0], [163.075302, 18.0], [164.0345, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1026.3049 Da; putative annotation: N/A; putative formula: C68H42N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330403", "EXTRACTSCAN": "8864", "SCANS": "8864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-6921000000-1cafec4ca1dae0445f3b"}, "peaks": [[71.014, 614.0], [73.0298, 229.0], [82.475304, 44.0], [83.014702, 66.0], [85.030098, 199.0], [87.009499, 72.0], [89.024902, 496.0], [93.421501, 44.0], [97.030296, 253.0], [99.118301, 45.0], [101.025299, 999.0], [113.018799, 71.0], [113.025497, 505.0], [119.035797, 104.0], [125.025101, 73.0], [131.035995, 51.0], [143.035095, 111.0], [161.044296, 652.0], [179.054901, 231.0], [221.065796, 777.0], [323.100189, 66.0], [383.119995, 326.0], [385.923615, 53.0], [731.551086, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 388.2215 Da; putative annotation: N/A; putative formula: C19H36N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:49:scan:2649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330404", "EXTRACTSCAN": "8865", "SCANS": "8865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1900000000-1b5eed8919a4234a617b"}, "peaks": [[81.035103, 34.0], [82.030403, 311.0], [85.029999, 40.0], [92.051498, 42.0], [94.0308, 115.0], [96.376999, 18.0], [100.163399, 18.0], [107.039001, 23.0], [108.0467, 792.0], [110.025902, 25.0], [110.062401, 31.0], [112.041901, 279.0], [113.785599, 23.0], [123.908897, 20.0], [124.040901, 110.0], [126.056999, 37.0], [133.749802, 23.0], [134.407394, 18.0], [136.040497, 999.0], [197.233704, 20.0], [198.039703, 217.0], [267.172607, 84.0], [307.924286, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CI-1029 (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:7016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330405", "EXTRACTSCAN": "8866", "SCANS": "8866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1091600000-02b681216fca414fc239"}, "peaks": [[52.956001, 12.0], [53.581902, 31.0], [53.584599, 31.0], [71.967003, 68.0], [74.959999, 12.0], [91.908302, 31.0], [91.913597, 14.0], [115.314301, 16.0], [203.090393, 129.0], [209.101593, 32.0], [219.085098, 45.0], [221.101501, 29.0], [231.085007, 21.0], [249.057007, 18.0], [249.095596, 999.0], [291.105408, 32.0], [305.109314, 166.0], [362.620514, 13.0], [369.291412, 15.0], [482.237305, 924.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 230.1152 Da; putative annotation: N/A; putative formula: C11H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330406", "EXTRACTSCAN": "8867", "SCANS": "8867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9401000000-a81b9984f255803b97ca"}, "peaks": [[55.017399, 31.0], [57.033199, 28.0], [58.004601, 26.0], [59.012501, 999.0], [59.015202, 12.0], [69.033096, 16.0], [70.820999, 16.0], [70.824203, 18.0], [71.012497, 689.0], [72.9916, 42.0], [73.028198, 180.0], [80.963799, 12.0], [83.012398, 42.0], [83.048203, 14.0], [85.028297, 104.0], [87.007301, 17.0], [89.023003, 646.0], [89.028702, 25.0], [95.012398, 31.0], [96.781799, 14.0], [96.958603, 13.0], [97.028397, 21.0], [99.0075, 181.0], [101.023102, 333.0], [110.172997, 11.0], [113.015999, 11.0], [113.023003, 165.0], [114.845596, 11.0], [119.033501, 111.0], [125.022598, 40.0], [131.0336, 129.0], [135.0439, 15.0], [143.033295, 32.0], [145.068604, 12.0], [149.044205, 366.0], [149.056, 17.0], [161.044403, 55.0], [179.054993, 79.0], [185.656998, 10.0], [191.054901, 85.0], [217.049698, 49.0], [247.118607, 84.0], [251.076294, 24.0], [338.86261, 10.0], [377.620697, 11.0], [379.0625, 17.0], [379.110504, 29.0], [379.160492, 454.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 84.0209 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330407", "EXTRACTSCAN": "8868", "SCANS": "8868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9300000000-73eb30c2e7fb7a57f833"}, "peaks": [[51.729, 230.0], [59.012501, 967.0], [68.697403, 230.0], [71.012497, 756.0], [73.028297, 291.0], [78.277, 248.0], [80.853996, 206.0], [85.028099, 295.0], [85.678101, 229.0], [87.007401, 272.0], [89.023102, 332.0], [93.033401, 212.0], [101.023003, 999.0], [103.968201, 238.0], [127.0383, 209.0], [211.313095, 213.0], [263.038208, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 304.1529 Da; putative annotation: N/A; putative formula: C15H28O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-2-E099_IR002__084:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330408", "EXTRACTSCAN": "8869", "SCANS": "8869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9310000000-e46624f908c7832a3ab7"}, "peaks": [[52.091702, 77.0], [58.9487, 91.0], [59.012199, 783.0], [63.3536, 88.0], [71.012199, 999.0], [73.027702, 232.0], [80.847603, 101.0], [85.027901, 244.0], [87.007202, 503.0], [89.022903, 167.0], [99.007202, 155.0], [101.022598, 428.0], [113.023102, 192.0], [134.538696, 118.0], [161.044403, 235.0], [179.9953, 104.0], [188.470993, 100.0], [201.113098, 130.0], [291.145813, 428.0], [398.785309, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 504.1235 Da; putative annotation: N/A; putative formula: C24H24O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330409", "EXTRACTSCAN": "8870", "SCANS": "8870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-7910000000-43dd3c0d46dbc1b319e6"}, "peaks": [[58.004601, 18.0], [59.012501, 487.0], [71.008598, 19.0], [71.012398, 509.0], [72.991699, 133.0], [73.028, 83.0], [83.012398, 25.0], [85.028099, 172.0], [87.007103, 97.0], [89.023003, 999.0], [91.800697, 129.0], [95.012398, 41.0], [97.027802, 39.0], [99.0075, 76.0], [101.023003, 697.0], [101.0299, 22.0], [110.974197, 78.0], [113.023003, 537.0], [117.018303, 18.0], [119.0336, 490.0], [123.043999, 42.0], [125.0233, 161.0], [131.033798, 85.0], [135.0439, 80.0], [141.018097, 30.0], [143.033798, 134.0], [149.044403, 21.0], [151.039703, 36.0], [159.029495, 23.0], [161.044403, 234.0], [179.034195, 146.0], [179.055099, 422.0], [197.044495, 298.0], [203.055206, 32.0], [221.065903, 517.0], [230.390793, 18.0], [239.055893, 65.0], [245.065903, 40.0], [263.077087, 32.0], [265.704102, 17.0], [305.088989, 20.0], [323.097992, 62.0], [365.108704, 18.0], [383.119385, 143.0], [407.118408, 26.0], [408.841003, 23.0], [467.139191, 27.0], [485.150085, 60.0], [588.056519, 19.0], [647.203003, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 209.1781 Da; putative annotation: N/A; putative formula: C13H23NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_146NEG:scan:5428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330410", "EXTRACTSCAN": "8871", "SCANS": "8871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-de56e01e6fe61c7243fc"}, "peaks": [[71.014099, 67.0], [72.993401, 121.0], [73.0298, 43.0], [83.014099, 10.0], [85.0299, 127.0], [89.025002, 58.0], [95.014198, 28.0], [101.025002, 88.0], [103.004303, 58.0], [113.025002, 358.0], [121.030098, 13.0], [131.035797, 110.0], [133.014999, 29.0], [157.015305, 27.0], [163.025803, 15.0], [175.026093, 38.0], [193.036697, 999.0], [314.078003, 15.0], [402.207489, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 129.0424 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "794.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:92", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330411", "EXTRACTSCAN": "8872", "SCANS": "8872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-95c8bfb9b6a02cbe4ee6"}, "peaks": [[59.013199, 135.0], [71.0131, 153.0], [73.028603, 104.0], [83.013603, 24.0], [85.028801, 30.0], [87.008202, 32.0], [89.0242, 178.0], [95.013397, 13.0], [97.029404, 53.0], [101.0243, 249.0], [113.024597, 136.0], [115.039902, 14.0], [119.034897, 68.0], [125.0242, 18.0], [128.035797, 999.0], [131.035095, 17.0], [143.035095, 60.0], [161.046204, 304.0], [179.055298, 169.0], [200.055893, 25.0], [221.066605, 100.0], [263.075714, 19.0], [281.088104, 11.0], [290.087097, 23.0], [341.111511, 60.0], [383.122314, 114.0], [425.126892, 18.0], [545.168579, 27.0], [665.2099, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 72.0209 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36RZM_BESC-351-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run382:scan:1487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330412", "EXTRACTSCAN": "8873", "SCANS": "8873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9320000000-632b3431a34793e6b12c"}, "peaks": [[59.010399, 69.0], [59.013199, 999.0], [62.852001, 43.0], [64.167198, 48.0], [64.664001, 47.0], [71.013298, 409.0], [85.028999, 196.0], [89.024101, 213.0], [89.945503, 50.0], [94.566902, 48.0], [101.0243, 233.0], [109.767097, 52.0], [110.216698, 71.0], [113.0242, 182.0], [129.153503, 56.0], [131.034897, 67.0], [143.034302, 61.0], [221.046494, 131.0], [221.066895, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 178.0483 Da; putative annotation: Galactonic acid; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_9_T10_NEG:scan:4571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330413", "EXTRACTSCAN": "8874", "SCANS": "8874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-6900000000-502ad3d089399b751fe5"}, "peaks": [[59.012901, 14.0], [59.013302, 17.0], [59.013699, 13.0], [71.012299, 15.0], [71.012901, 24.0], [71.013397, 27.0], [71.014, 21.0], [72.990898, 13.0], [72.991501, 42.0], [72.992104, 75.0], [72.992699, 104.0], [72.993202, 87.0], [72.993797, 51.0], [72.9944, 18.0], [75.005203, 13.0], [75.005798, 18.0], [75.006401, 53.0], [75.007004, 178.0], [75.007599, 349.0], [75.008202, 521.0], [75.008797, 486.0], [75.009499, 302.0], [75.010101, 131.0], [75.010696, 33.0], [75.011902, 12.0], [87.007599, 13.0], [87.008301, 19.0], [87.009102, 19.0], [87.009903, 14.0], [117.017197, 16.0], [117.018402, 24.0], [117.0196, 24.0], [117.020798, 18.0], [135.022293, 15.0], [135.023804, 38.0], [135.025299, 131.0], [135.026794, 412.0], [135.028305, 733.0], [135.0298, 999.0], [135.031204, 820.0], [135.0327, 487.0], [135.034195, 176.0], [135.035706, 42.0], [135.037201, 13.0], [135.038605, 15.0], [139.335297, 13.0], [210.455002, 12.0], [246.752899, 13.0], [246.7565, 14.0], [274.022491, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 356.185 Da; putative annotation: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330414", "EXTRACTSCAN": "8875", "SCANS": "8875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3911040000-5d09757a756c874fcd23"}, "peaks": [[59.0159, 162.0], [59.020699, 162.0], [71.016899, 236.0], [89.028099, 694.0], [97.0298, 138.0], [101.022499, 599.0], [113.024696, 447.0], [119.036301, 153.0], [131.033295, 160.0], [141.059006, 999.0], [143.032303, 335.0], [161.048096, 400.0], [179.059097, 750.0], [193.120697, 146.0], [263.125305, 569.0], [282.080811, 235.0], [373.182098, 677.0], [535.093994, 324.0], [535.232727, 811.0], [535.259277, 811.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 328.1158 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H7:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330415", "EXTRACTSCAN": "8876", "SCANS": "8876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015a-0901000000-d098c5272f9907d36919"}, "peaks": [[59.013302, 37.0], [63.3283, 26.0], [66.687401, 24.0], [71.013496, 71.0], [83.013702, 34.0], [85.029404, 44.0], [101.024498, 68.0], [109.029503, 28.0], [113.024597, 66.0], [121.0299, 60.0], [123.009804, 44.0], [125.059097, 27.0], [136.988907, 45.0], [137.024704, 209.0], [137.996704, 37.0], [138.032593, 52.0], [141.058701, 32.0], [153.019699, 187.0], [153.056305, 217.0], [154.027695, 50.0], [168.042999, 999.0], [181.014694, 140.0], [182.021896, 246.0], [183.031006, 134.0], [183.066406, 338.0], [196.038895, 47.0], [197.045898, 742.0], [326.065613, 88.0], [341.088013, 426.0], [363.977295, 30.0], [525.16272, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 462.261 Da; putative annotation: neoandrographolide; putative formula: C26H38O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330416", "EXTRACTSCAN": "8877", "SCANS": "8877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-5910000000-dae67b4a08604a523ff6"}, "peaks": [[54.116001, 22.0], [59.012798, 471.0], [71.012802, 232.0], [73.028503, 239.0], [83.012703, 61.0], [85.028503, 68.0], [87.007698, 46.0], [88.299797, 27.0], [89.0233, 307.0], [97.028397, 82.0], [101.023399, 999.0], [102.706902, 26.0], [103.038902, 98.0], [105.9907, 27.0], [113.0233, 180.0], [115.038902, 52.0], [116.927399, 77.0], [119.033798, 123.0], [124.663101, 28.0], [125.023399, 30.0], [131.033997, 50.0], [132.0737, 22.0], [143.033997, 204.0], [161.044601, 238.0], [163.060196, 213.0], [171.992203, 29.0], [179.055298, 34.0], [189.127701, 28.0], [191.681198, 29.0], [199.165802, 26.0], [205.070602, 163.0], [247.082001, 147.0], [264.669189, 28.0], [303.499115, 79.0], [303.520203, 33.0], [343.176392, 30.0], [416.677002, 27.0], [479.263702, 43.0], [497.276001, 103.0], [581.581482, 26.0], [643.332214, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 444.2358 Da; putative annotation: .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-; putative formula: C22H36O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:11222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330417", "EXTRACTSCAN": "8878", "SCANS": "8878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-01abf9f5e08cb9b1b0a4"}, "peaks": [[59.013, 401.0], [59.014599, 14.0], [60.016399, 12.0], [71.0131, 403.0], [72.992401, 11.0], [73.028801, 62.0], [83.013199, 13.0], [85.0289, 70.0], [87.0084, 16.0], [89.023903, 999.0], [90.027496, 31.0], [91.913399, 14.0], [95.013603, 14.0], [99.008499, 31.0], [101.024101, 415.0], [102.027496, 27.0], [112.985497, 21.0], [113.0243, 224.0], [119.034798, 140.0], [125.0242, 48.0], [129.019196, 43.0], [131.034805, 480.0], [132.038406, 33.0], [135.045197, 24.0], [143.034805, 71.0], [149.045303, 442.0], [150.048706, 30.0], [161.024399, 40.0], [161.045395, 66.0], [173.045502, 22.0], [179.034805, 35.0], [179.056198, 47.0], [191.056, 462.0], [192.059097, 40.0], [221.066803, 19.0], [223.170502, 12.0], [233.066605, 26.0], [251.077606, 16.0], [271.025085, 27.0], [284.032593, 21.0], [285.039398, 43.0], [293.087585, 17.0], [300.027893, 73.0], [301.0336, 44.0], [311.098694, 15.0], [311.128815, 16.0], [415.233704, 160.0], [416.236786, 48.0], [547.275574, 98.0], [548.280579, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 34:2 (delta mass: 67.971 Da; putative annotation: N/A; putative formula: C3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.479000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_57.155:scan:1963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330418", "EXTRACTSCAN": "8879", "SCANS": "8879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx0-0090000700-d75ee880e2cb0ebeb4f9"}, "peaks": [[140.012405, 15.0], [196.0392, 12.0], [253.216904, 626.0], [279.233185, 16.0], [281.248108, 785.0], [450.262512, 42.0], [460.277191, 11.0], [478.288788, 40.0], [714.502808, 999.0], [782.490112, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 192.0781 Da; putative annotation: N/A; putative formula: C5H13N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201907_SW_3838_neg:scan:4066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330419", "EXTRACTSCAN": "8880", "SCANS": "8880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5900000000-4ecf3703c8ae44ac8ccd"}, "peaks": [[57.034, 11.0], [59.013302, 220.0], [71.013496, 690.0], [72.992798, 12.0], [73.029198, 258.0], [83.013603, 44.0], [85.029297, 207.0], [87.008598, 33.0], [89.0243, 83.0], [95.013802, 31.0], [97.029404, 35.0], [99.008698, 119.0], [101.0243, 656.0], [113.024399, 524.0], [116.906998, 408.0], [125.0243, 32.0], [129.019302, 17.0], [143.034897, 84.0], [159.0298, 162.0], [161.045502, 999.0], [189.040405, 170.0], [225.017303, 18.0], [247.133698, 12.0], [306.954712, 181.0], [309.134491, 13.0], [309.170288, 10.0], [353.125214, 35.0], [353.160889, 44.0], [353.197906, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 59.009 Da; putative annotation: N/A; putative formula: HN3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_36_Col_Amb_3h_5ul_ddms2:scan:3980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330420", "EXTRACTSCAN": "8881", "SCANS": "8881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-4f05216d075c4547c41c"}, "peaks": [[60.684601, 34.0], [62.452801, 33.0], [73.544502, 34.0], [74.989899, 39.0], [75.816803, 37.0], [86.148903, 39.0], [102.285698, 35.0], [103.267998, 34.0], [105.112198, 35.0], [109.515503, 32.0], [133.028198, 190.0], [134.036194, 999.0], [137.023102, 148.0], [139.039001, 44.0], [142.008499, 36.0], [149.059692, 183.0], [150.031097, 49.0], [153.918304, 38.0], [162.307602, 35.0], [168.467102, 34.0], [178.026199, 461.0], [185.5634, 35.0], [193.049698, 127.0], [220.209106, 81.0], [220.216507, 37.0], [222.016602, 88.0], [237.039902, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 232.1685 Da; putative annotation: N/A; putative formula: C13H20N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330421", "EXTRACTSCAN": "8882", "SCANS": "8882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-4960100000-bc8af76b9328009f3414"}, "peaks": [[51.579601, 21.0], [59.013599, 118.0], [71.013496, 87.0], [72.992699, 37.0], [75.008499, 102.0], [85.029404, 358.0], [87.008301, 36.0], [89.0242, 75.0], [92.063202, 40.0], [95.013702, 102.0], [99.008598, 88.0], [101.024002, 31.0], [103.003403, 94.0], [113.018501, 28.0], [113.0243, 999.0], [115.003799, 38.0], [117.019402, 52.0], [119.011002, 24.0], [128.098297, 28.0], [129.019302, 93.0], [157.014603, 30.0], [175.024506, 372.0], [193.035706, 230.0], [208.846802, 27.0], [211.994293, 30.0], [231.033203, 299.0], [231.066498, 111.0], [231.106903, 85.0], [231.160004, 941.0], [245.417603, 30.0], [262.192688, 28.0], [303.317596, 26.0], [327.108093, 79.0], [403.084503, 26.0], [407.141296, 46.0], [407.188995, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 212.0472 Da; putative annotation: N/A; putative formula: C13H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330422", "EXTRACTSCAN": "8883", "SCANS": "8883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a6-1910100000-f3240740397436ead651"}, "peaks": [[59.0135, 84.0], [59.866402, 20.0], [69.279198, 23.0], [71.013603, 44.0], [72.992897, 174.0], [75.008797, 37.0], [85.029404, 119.0], [85.964401, 21.0], [89.0243, 68.0], [95.013603, 31.0], [101.024399, 64.0], [103.0037, 133.0], [109.194901, 23.0], [113.024399, 489.0], [113.728897, 26.0], [127.0513, 152.0], [130.087097, 575.0], [131.035095, 100.0], [133.014206, 30.0], [162.391693, 24.0], [164.716797, 29.0], [168.519394, 25.0], [175.024796, 111.0], [185.060806, 511.0], [187.006607, 29.0], [193.017303, 49.0], [193.035202, 999.0], [198.125198, 32.0], [251.152603, 33.0], [273.161987, 36.0], [274.1203, 391.0], [281.111694, 31.0], [290.186493, 50.0], [314.189392, 24.0], [361.224396, 64.0], [387.23761, 64.0], [405.207886, 471.0], [405.253906, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 654.3628 Da; putative annotation: N/A; putative formula: C35H50N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330423", "EXTRACTSCAN": "8884", "SCANS": "8884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8900000510-fe2c2d5d162eb6fafcb4"}, "peaks": [[59.0126, 292.0], [71.012604, 330.0], [72.069504, 56.0], [72.992104, 59.0], [73.027901, 67.0], [85.028297, 57.0], [89.023102, 492.0], [94.447304, 64.0], [96.998802, 117.0], [101.023102, 361.0], [112.9842, 57.0], [113.023003, 264.0], [119.033897, 310.0], [120.348701, 45.0], [129.235703, 61.0], [131.034103, 90.0], [143.033096, 67.0], [161.044601, 89.0], [179.054993, 231.0], [188.668396, 54.0], [190.826996, 55.0], [218.766998, 67.0], [226.757507, 51.0], [593.579285, 53.0], [607.352722, 97.0], [711.184387, 59.0], [787.413574, 999.0], [803.08252, 53.0], [833.419189, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 588.3875 Da; putative annotation: N/A; putative formula: C36H54N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.449000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330424", "EXTRACTSCAN": "8885", "SCANS": "8885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-5910000000-ecd53ba6b777990671b8"}, "peaks": [[58.004601, 43.0], [59.012501, 578.0], [71.012398, 223.0], [72.991699, 52.0], [72.9953, 11.0], [73.028198, 96.0], [85.028099, 130.0], [87.007103, 14.0], [89.023003, 456.0], [89.028603, 22.0], [101.023102, 251.0], [103.038696, 396.0], [109.027802, 11.0], [119.0336, 181.0], [123.505402, 12.0], [127.039001, 68.0], [134.124405, 12.0], [145.0495, 151.0], [153.717606, 12.0], [161.044296, 17.0], [163.060104, 999.0], [171.138, 504.0], [199.168198, 16.0], [213.148605, 14.0], [218.369003, 18.0], [225.185303, 381.0], [333.191406, 76.0], [369.228302, 21.0], [387.239014, 14.0], [430.073792, 13.0], [541.374329, 220.0], [689.069275, 15.0], [705.458923, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 40.0306 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330425", "EXTRACTSCAN": "8886", "SCANS": "8886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9470000000-f5b434e9f371ea138fa7"}, "peaks": [[51.7537, 200.0], [57.033001, 250.0], [59.012402, 999.0], [64.834702, 205.0], [71.012497, 647.0], [76.3218, 211.0], [85.028198, 256.0], [101.023201, 275.0], [136.5177, 227.0], [148.039703, 376.0], [150.7229, 225.0], [157.059998, 228.0], [205.065796, 239.0], [213.288406, 212.0], [217.072205, 258.0], [217.107498, 224.0], [235.077896, 688.0], [235.117996, 651.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 652.5111 Da; putative annotation: N/A; putative formula: C32H64N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330426", "EXTRACTSCAN": "8887", "SCANS": "8887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8c-7879500300-1f53e963fcb4a6c25c96"}, "peaks": [[71.012398, 172.0], [78.957603, 75.0], [84.989304, 454.0], [89.022903, 317.0], [92.926697, 146.0], [94.923599, 179.0], [97.714897, 87.0], [98.130798, 36.0], [101.023003, 155.0], [110.770699, 47.0], [113.0233, 134.0], [119.033501, 208.0], [143.033997, 119.0], [152.994507, 401.0], [161.0448, 70.0], [179.055603, 422.0], [213.454803, 37.0], [235.210693, 36.0], [253.217194, 139.0], [253.507904, 35.0], [255.233795, 179.0], [259.096405, 67.0], [279.232086, 46.0], [281.248199, 389.0], [282.252686, 50.0], [283.242615, 50.0], [283.265411, 343.0], [284.267212, 44.0], [303.232513, 301.0], [304.236206, 50.0], [325.183899, 36.0], [327.232086, 170.0], [341.108093, 999.0], [342.111298, 156.0], [417.240387, 47.0], [419.256592, 430.0], [420.259796, 139.0], [425.260315, 140.0], [426.260193, 67.0], [437.266113, 137.0], [463.223907, 118.0], [604.896912, 37.0], [736.978027, 38.0], [747.50238, 256.0], [748.497986, 291.0], [749.498474, 52.0], [834.525513, 67.0], [850.894714, 35.0], [911.554077, 59.0], [912.403076, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 260.2133 Da; putative annotation: N/A; putative formula: C18H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:12266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330427", "EXTRACTSCAN": "8888", "SCANS": "8888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9742000000-7507baa1006f83915bf2"}, "peaks": [[51.972801, 29.0], [52.136299, 26.0], [54.165001, 30.0], [57.033901, 71.0], [59.013199, 153.0], [61.750198, 34.0], [69.697403, 35.0], [71.013397, 196.0], [71.830399, 42.0], [72.9925, 58.0], [75.008301, 732.0], [79.875198, 36.0], [85.029198, 127.0], [86.873703, 35.0], [87.0084, 250.0], [88.851303, 33.0], [89.024101, 48.0], [89.685402, 38.0], [94.893501, 38.0], [99.008598, 165.0], [111.008797, 55.0], [117.055901, 39.0], [126.420197, 43.0], [129.015198, 44.0], [129.019196, 258.0], [131.854797, 35.0], [143.739594, 42.0], [145.318802, 37.0], [152.995407, 58.0], [158.911697, 40.0], [177.040298, 999.0], [178.044098, 82.0], [227.201996, 97.0], [242.265106, 38.0], [277.217194, 597.0], [278.2211, 146.0], [295.246887, 121.0], [299.726501, 40.0], [313.256592, 152.0], [331.267609, 136.0], [333.165894, 45.0], [367.304901, 80.0], [385.313812, 128.0], [388.893188, 50.0], [393.19519, 61.0], [455.264709, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 608.174 Da; putative annotation: N/A; putative formula: C28H32O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_34RM_BESC-351-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run874:scan:1993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330428", "EXTRACTSCAN": "8889", "SCANS": "8889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0600491001-b9d5501869b2aa8c5c5d"}, "peaks": [[101.024399, 10.0], [109.029503, 49.0], [111.045197, 137.0], [113.024399, 14.0], [121.029503, 21.0], [123.045197, 188.0], [137.024506, 96.0], [155.035004, 194.0], [161.045593, 57.0], [202.078796, 15.0], [285.098114, 46.0], [299.077393, 33.0], [317.087891, 40.0], [405.119202, 80.0], [423.1297, 384.0], [449.109192, 47.0], [455.119812, 17.0], [561.160828, 999.0], [607.166809, 35.0], [699.192688, 85.0], [985.296326, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Debromohymenialdisine (delta mass: 136.0432 Da; putative annotation: N/A; putative formula: C10H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S2_W1:scan:760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330429", "EXTRACTSCAN": "8890", "SCANS": "8890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2390000000-ccd487fa6ffe9d6b0013"}, "peaks": [[82.962402, 18.0], [91.054703, 289.0], [95.050598, 13.0], [96.009697, 26.0], [98.025398, 40.0], [108.045799, 14.0], [116.036797, 36.0], [135.041794, 31.0], [135.055496, 16.0], [147.058502, 24.0], [153.066605, 172.0], [183.060196, 18.0], [185.033997, 36.0], [196.071594, 117.0], [201.067398, 38.0], [205.020096, 29.0], [216.048004, 20.0], [226.062897, 61.0], [226.072006, 30.0], [227.052505, 30.0], [244.076706, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 84.0574 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:8531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330430", "EXTRACTSCAN": "8891", "SCANS": "8891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0930000000-2096922248a834e77a36"}, "peaks": [[50.957401, 12.0], [52.333302, 12.0], [59.012699, 12.0], [60.740501, 13.0], [70.016098, 13.0], [80.115799, 12.0], [90.332603, 13.0], [91.054497, 63.0], [100.075798, 185.0], [100.536903, 13.0], [104.688698, 13.0], [112.075897, 115.0], [130.086304, 285.0], [147.044205, 171.0], [151.002502, 19.0], [162.055099, 131.0], [164.058502, 11.0], [164.070908, 999.0], [176.071198, 40.0], [204.066895, 38.0], [204.103699, 34.0], [204.139999, 19.0], [221.651993, 16.0], [230.090805, 16.0], [248.062607, 25.0], [248.096603, 117.0], [248.129501, 542.0], [248.158707, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 440.1328 Da; putative annotation: N/A; putative formula: C21H28O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:7025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330431", "EXTRACTSCAN": "8892", "SCANS": "8892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-8961000000-9cd16be939520942c708"}, "peaks": [[58.004902, 68.0], [59.012699, 459.0], [61.987598, 82.0], [71.012901, 362.0], [89.023499, 673.0], [98.748497, 74.0], [101.023697, 115.0], [113.0233, 243.0], [128.034805, 132.0], [131.034103, 163.0], [143.415802, 79.0], [149.044907, 262.0], [149.058701, 116.0], [175.039597, 113.0], [193.050507, 483.0], [195.123093, 78.0], [221.859207, 143.0], [235.061996, 139.0], [265.071594, 999.0], [325.091309, 376.0], [402.755402, 77.0], [497.322388, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 616.1857 Da; putative annotation: N/A; putative formula: C37H32N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330432", "EXTRACTSCAN": "8893", "SCANS": "8893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-5920000100-73819289a4176eaa7b00"}, "peaks": [[59.012699, 543.0], [71.012703, 541.0], [87.975098, 434.0], [89.023399, 893.0], [101.023102, 547.0], [101.0299, 412.0], [113.0233, 767.0], [128.0345, 728.0], [131.033798, 818.0], [151.386398, 413.0], [221.455795, 999.0], [717.596008, 559.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 382.1485 Da; putative annotation: N/A; putative formula: C16H30O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330433", "EXTRACTSCAN": "8894", "SCANS": "8894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-8955100000-509e502a4bfe7ad0783c"}, "peaks": [[59.012699, 393.0], [59.056599, 128.0], [71.012901, 359.0], [74.761101, 123.0], [85.028603, 129.0], [88.039299, 189.0], [89.023399, 534.0], [101.022301, 135.0], [113.0233, 312.0], [127.049797, 123.0], [128.034393, 437.0], [131.033798, 421.0], [161.605804, 126.0], [181.675293, 115.0], [183.793198, 124.0], [196.765396, 123.0], [213.328903, 133.0], [221.1035, 999.0], [221.904099, 138.0], [353.144501, 901.0], [369.177704, 245.0], [395.347687, 120.0], [405.713715, 127.0], [418.370697, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 522.1361 Da; putative annotation: N/A; putative formula: C28H28O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1698_Ld1s_liver_P79_20200815060626:scan:70", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330434", "EXTRACTSCAN": "8895", "SCANS": "8895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9510000000-f5fadc25c6a340afcd12"}, "peaks": [[50.586201, 285.0], [50.974998, 267.0], [59.008598, 677.0], [70.361397, 584.0], [70.3647, 319.0], [71.008499, 999.0], [73.024399, 449.0], [78.954498, 333.0], [89.021797, 562.0], [96.539803, 400.0], [97.028801, 413.0], [101.023598, 716.0], [113.023804, 277.0], [116.236, 271.0], [134.217102, 282.0], [161.044907, 823.0], [179.054306, 331.0], [181.923798, 319.0], [190.829895, 311.0], [221.065903, 664.0], [383.119812, 369.0], [536.654175, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 345.123 Da; putative annotation: N/A; putative formula: C19H15N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_P:scan:601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330435", "EXTRACTSCAN": "8896", "SCANS": "8896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5902000000-47b9628ec2d3c684f370"}, "peaks": [[57.033699, 27.0], [59.0131, 161.0], [71.013199, 84.0], [72.9925, 115.0], [73.028801, 14.0], [75.008102, 93.0], [85.0289, 325.0], [87.008102, 60.0], [89.023804, 59.0], [95.013397, 133.0], [99.008499, 115.0], [101.024002, 13.0], [103.003304, 84.0], [113.0243, 999.0], [114.027702, 12.0], [115.003502, 31.0], [117.018997, 57.0], [119.050102, 33.0], [121.065498, 51.0], [129.018997, 47.0], [133.014297, 13.0], [134.061401, 21.0], [157.014297, 26.0], [165.055695, 110.0], [175.024704, 253.0], [178.051102, 107.0], [203.083099, 26.0], [212.002899, 11.0], [297.097687, 157.0], [319.981201, 11.0], [341.087708, 488.0], [342.091492, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 570.092 Da; putative annotation: N/A; putative formula: C30H22N2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330436", "EXTRACTSCAN": "8897", "SCANS": "8897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kn9-9613000000-5d4da0ee1c68564f9cab"}, "peaks": [[55.018902, 51.0], [57.034599, 34.0], [58.006001, 59.0], [59.013901, 663.0], [68.933403, 19.0], [69.034698, 52.0], [69.6605, 19.0], [71.009399, 38.0], [71.014, 804.0], [72.993202, 85.0], [73.029701, 143.0], [78.804199, 21.0], [81.034798, 27.0], [83.014198, 127.0], [85.029701, 190.0], [87.008797, 79.0], [89.024696, 318.0], [95.013901, 81.0], [97.029701, 161.0], [99.008904, 47.0], [101.024498, 644.0], [111.009102, 27.0], [113.024498, 175.0], [115.040802, 29.0], [119.035202, 139.0], [123.125397, 18.0], [125.024498, 101.0], [131.035294, 24.0], [143.035095, 99.0], [144.123795, 20.0], [161.045593, 561.0], [179.050598, 411.0], [221.046097, 382.0], [221.068405, 15.0], [223.155396, 18.0], [261.665802, 22.0], [263.038605, 93.0], [281.047089, 42.0], [323.053986, 51.0], [341.06189, 55.0], [383.066803, 999.0], [383.123596, 25.0], [447.445007, 22.0], [479.552887, 19.0], [485.08371, 27.0], [545.092773, 277.0], [658.294128, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 41.9657 Da; putative annotation: N/A; putative formula: C26H38N8O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.901000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_BLK4_ExCtrl-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run347:scan:4724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330437", "EXTRACTSCAN": "8898", "SCANS": "8898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-9770a02b75bc76d40176"}, "peaks": [[61.9883, 29.0], [84.938698, 58.0], [85.946503, 25.0], [99.925797, 164.0], [100.933601, 85.0], [100.937599, 12.0], [101.941597, 15.0], [102.931999, 25.0], [113.941399, 16.0], [114.949303, 52.0], [115.920799, 79.0], [116.928596, 88.0], [117.919197, 22.0], [128.928406, 16.0], [129.936401, 82.0], [141.936401, 59.0], [142.944199, 87.0], [143.951996, 169.0], [144.923492, 55.0], [146.921799, 24.0], [146.966003, 74.0], [147.947006, 35.0], [157.931305, 50.0], [158.939301, 16.0], [173.494095, 12.0], [173.503204, 25.0], [175.941895, 379.0], [186.934006, 125.0], [187.941895, 999.0], [187.951294, 13.0], [187.957108, 17.0], [202.078796, 193.0], [202.095901, 45.0], [202.100601, 27.0], [218.923401, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Glu (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330438", "EXTRACTSCAN": "8899", "SCANS": "8899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1930000000-589e86a9338b6424c1dc"}, "peaks": [[51.841702, 33.0], [59.012402, 44.0], [61.986698, 121.0], [71.012199, 41.0], [75.034302, 31.0], [89.023003, 32.0], [91.798897, 34.0], [102.054604, 271.0], [106.9291, 35.0], [128.033997, 999.0], [129.101898, 110.0], [130.085999, 774.0], [146.044296, 191.0], [147.352798, 35.0], [171.149597, 158.0], [197.128799, 50.0], [202.107407, 61.0], [215.139206, 324.0], [241.118607, 176.0], [259.129395, 492.0], [301.054108, 31.0], [331.150909, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Trifluoromethoxytryptamine (delta mass: 352.2196 Da; putative annotation: N/A; putative formula: C12H24N12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:23_AA_ester_V70_F3:scan:3588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330439", "EXTRACTSCAN": "8900", "SCANS": "8900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-7de2d68e1631bd59e15d"}, "peaks": [[199.007202, 25.0], [200.015198, 19.0], [213.022797, 18.0], [227.038406, 29.0], [228.046295, 19.0], [242.061996, 34.0], [243.069702, 999.0], [595.295471, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 288.0849 Da; putative annotation: N/A; putative formula: C15H17N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_15_T10_NEG:scan:4276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330440", "EXTRACTSCAN": "8901", "SCANS": "8901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9310000000-8ec0ba3ead5aa2f01830"}, "peaks": [[59.012402, 163.0], [59.012901, 282.0], [59.013302, 347.0], [59.013699, 251.0], [59.014099, 135.0], [69.034203, 117.0], [71.011803, 136.0], [71.012398, 420.0], [71.012901, 745.0], [71.013496, 999.0], [71.014099, 792.0], [71.014603, 457.0], [71.015198, 138.0], [73.028603, 130.0], [73.029198, 147.0], [73.0298, 118.0], [85.029099, 126.0], [87.008301, 138.0], [87.009102, 148.0], [87.009804, 115.0], [89.022102, 134.0], [89.022903, 320.0], [89.023697, 522.0], [89.024498, 544.0], [89.025299, 353.0], [89.0261, 171.0], [97.028503, 229.0], [97.029404, 291.0], [97.030296, 210.0], [101.021797, 134.0], [101.022697, 321.0], [101.023697, 524.0], [101.024696, 561.0], [101.025597, 368.0], [101.026604, 177.0], [113.023903, 124.0], [113.025101, 119.0], [119.034401, 125.0], [119.035698, 119.0], [143.0354, 123.0], [161.043701, 211.0], [161.0457, 293.0], [161.047607, 165.0], [179.056198, 138.0], [179.058502, 138.0], [221.060699, 198.0], [221.063797, 339.0], [221.066895, 439.0], [221.070099, 339.0], [221.073196, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run563:scan:1231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330441", "EXTRACTSCAN": "8902", "SCANS": "8902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-1925700000-302c1f3c44621e354452"}, "peaks": [[71.013802, 61.0], [85.029404, 14.0], [87.008797, 11.0], [89.024399, 183.0], [99.008797, 15.0], [101.024399, 125.0], [113.024498, 110.0], [119.035004, 109.0], [121.029503, 51.0], [123.045197, 236.0], [125.024498, 21.0], [131.035095, 27.0], [143.035004, 67.0], [149.0457, 16.0], [161.045593, 149.0], [161.081894, 14.0], [179.056198, 358.0], [202.078796, 147.0], [202.095901, 38.0], [202.100601, 21.0], [202.107498, 11.0], [221.066696, 89.0], [239.092697, 15.0], [245.066696, 27.0], [263.077301, 32.0], [285.098114, 34.0], [323.098511, 421.0], [341.1091, 336.0], [447.150787, 999.0], [447.184296, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 178.0478 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330442", "EXTRACTSCAN": "8903", "SCANS": "8903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9610010000-a78304ea959731a4b1c0"}, "peaks": [[54.4702, 48.0], [58.726299, 48.0], [59.012299, 228.0], [64.203598, 53.0], [71.012199, 94.0], [72.991501, 59.0], [73.028, 121.0], [75.0075, 488.0], [85.028, 110.0], [87.771896, 51.0], [89.023003, 332.0], [96.958702, 999.0], [97.027901, 73.0], [97.6847, 57.0], [101.0233, 315.0], [113.023003, 123.0], [119.033798, 69.0], [128.033798, 163.0], [129.018097, 193.0], [142.970703, 54.0], [159.029907, 101.0], [161.044693, 142.0], [167.880707, 52.0], [176.900208, 517.0], [177.039307, 321.0], [179.055206, 87.0], [221.067703, 110.0], [232.876495, 67.0], [258.490692, 54.0], [277.288208, 68.0], [290.479492, 66.0], [519.158081, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 391.1247 Da; putative annotation: N/A; putative formula: C16H29N3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "732.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:10885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330443", "EXTRACTSCAN": "8904", "SCANS": "8904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-2569000000-c2f41ca5b5dc0ee60591"}, "peaks": [[59.012798, 19.0], [61.476501, 19.0], [68.232597, 22.0], [70.115097, 22.0], [71.012703, 75.0], [75.088097, 21.0], [77.385498, 20.0], [89.023201, 207.0], [90.026802, 48.0], [92.216301, 85.0], [92.2229, 61.0], [96.9589, 34.0], [101.023697, 110.0], [110.387199, 22.0], [113.023499, 52.0], [119.033997, 181.0], [120.037697, 48.0], [121.038399, 30.0], [123.586502, 22.0], [140.010895, 43.0], [140.679001, 23.0], [143.034195, 27.0], [161.044098, 54.0], [162.046997, 30.0], [179.054794, 310.0], [180.057404, 109.0], [181.059204, 92.0], [255.203506, 35.0], [255.231094, 999.0], [297.277802, 321.0], [331.274292, 28.0], [341.105988, 513.0], [342.109894, 529.0], [343.110992, 509.0], [344.113892, 377.0], [410.223206, 25.0], [510.921204, 30.0], [670.507812, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 75.0107 Da; putative annotation: N/A; putative formula: C5HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS316:20101205_01_neg_04:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330444", "EXTRACTSCAN": "8905", "SCANS": "8905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-5900000000-f749045db73804739fbb"}, "peaks": [[59.014301, 352.0], [60.6343, 58.0], [63.076801, 54.0], [71.014297, 161.0], [74.985901, 56.0], [76.400299, 57.0], [81.008598, 54.0], [84.950203, 56.0], [85.0299, 218.0], [87.008797, 96.0], [89.024902, 845.0], [90.115997, 60.0], [91.040497, 334.0], [98.5028, 70.0], [99.0093, 69.0], [101.024803, 999.0], [107.1661, 57.0], [109.9263, 162.0], [113.024803, 872.0], [119.035301, 283.0], [119.327103, 81.0], [121.177002, 59.0], [131.035004, 112.0], [134.207199, 53.0], [143.035095, 473.0], [156.369095, 66.0], [161.0457, 745.0], [163.990799, 58.0], [179.055801, 313.0], [191.483597, 58.0], [196.853104, 139.0], [216.194504, 54.0], [226.308197, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 160.0383 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_21_HILICneg:scan:12038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330445", "EXTRACTSCAN": "8906", "SCANS": "8906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-7554e9b6cf74a0fe0101"}, "peaks": [[53.081402, 64.0], [56.5648, 63.0], [59.014099, 203.0], [71.014503, 149.0], [83.880203, 57.0], [89.024696, 166.0], [101.025101, 124.0], [124.007896, 76.0], [128.649796, 59.0], [147.470795, 57.0], [181.072403, 999.0], [302.985992, 69.0], [322.990997, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 60.0218 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "788.582000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:QC_Pool_d5_MS3ITfinal_neg_1:scan:6357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330446", "EXTRACTSCAN": "8907", "SCANS": "8907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0090100500-d6f8aaf4bb72d093f6ee"}, "peaks": [[152.995605, 15.0], [253.217606, 24.0], [255.233093, 69.0], [281.24881, 999.0], [282.251709, 10.0], [283.264496, 54.0], [417.241394, 18.0], [419.257202, 71.0], [437.267487, 28.0], [446.304413, 32.0], [464.315002, 103.0], [701.512085, 78.0], [728.559814, 586.0], [729.563293, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 260.0448 Da; putative annotation: N/A; putative formula: C13H4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run950:scan:2904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330447", "EXTRACTSCAN": "8908", "SCANS": "8908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-8911100000-a3daa6d9b3885549356a"}, "peaks": [[59.0131, 691.0], [71.013397, 871.0], [74.412697, 392.0], [75.415001, 380.0], [85.029404, 561.0], [89.024002, 457.0], [101.011902, 408.0], [120.9907, 413.0], [145.029404, 999.0], [151.064102, 447.0], [179.0569, 721.0], [197.9664, 450.0], [265.094208, 519.0], [357.117706, 688.0], [411.114105, 592.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309378 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 444.1994 Da; putative annotation: N/A; putative formula: C21H32O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1021.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330448", "EXTRACTSCAN": "8909", "SCANS": "8909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0960570000-7f1862b60f6b4187b530"}, "peaks": [[104.996696, 11.0], [109.029198, 20.0], [125.023804, 340.0], [132.590897, 16.0], [137.023499, 52.0], [151.039093, 28.0], [161.023605, 98.0], [165.017899, 21.0], [173.464096, 21.0], [173.496704, 18.0], [173.512299, 57.0], [173.530701, 294.0], [173.5522, 281.0], [173.571198, 38.0], [173.586594, 27.0], [175.039993, 19.0], [177.018204, 17.0], [179.034103, 26.0], [187.039597, 25.0], [203.070999, 41.0], [205.013397, 24.0], [205.050293, 35.0], [245.047897, 43.0], [245.080994, 116.0], [255.030594, 23.0], [273.041412, 51.0], [285.041199, 23.0], [287.055115, 75.0], [289.070801, 600.0], [289.10791, 20.0], [299.054901, 32.0], [339.08551, 39.0], [381.097687, 20.0], [407.075409, 549.0], [408.080414, 22.0], [425.085785, 290.0], [451.102386, 76.0], [577.027222, 33.0], [577.132874, 999.0], [578.137512, 72.0], [751.1427, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380888-01![(2R,3R,4R,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 338.0998 Da; putative annotation: N/A; putative formula: C13H20N6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1123.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330449", "EXTRACTSCAN": "8910", "SCANS": "8910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-0900001700-7553a18b5be7c1515ef9"}, "peaks": [[113.024101, 10.0], [125.0242, 30.0], [133.029099, 66.0], [135.0448, 40.0], [161.023895, 587.0], [161.039001, 20.0], [162.282394, 12.0], [173.533096, 301.0], [173.552307, 181.0], [179.034698, 21.0], [183.479706, 14.0], [195.934799, 13.0], [228.065201, 13.0], [321.139191, 13.0], [335.496796, 12.0], [461.167206, 24.0], [477.158691, 18.0], [548.884277, 14.0], [623.218506, 280.0], [785.122925, 18.0], [785.250305, 999.0], [786.25238, 78.0], [926.004822, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 342.1155 Da; putative annotation: N/A; putative formula: C25H14N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330450", "EXTRACTSCAN": "8911", "SCANS": "8911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0711090000-3d451cdc53abe51c8950"}, "peaks": [[89.023399, 93.0], [101.023399, 104.0], [113.0233, 68.0], [119.033798, 51.0], [131.033798, 31.0], [137.4673, 11.0], [143.0336, 44.0], [161.044296, 119.0], [173.540405, 231.0], [179.054901, 254.0], [221.065506, 153.0], [249.713699, 13.0], [281.086609, 20.0], [323.097595, 37.0], [341.107513, 69.0], [383.1185, 35.0], [443.134888, 25.0], [503.0737, 30.0], [503.160187, 999.0], [504.162201, 62.0], [523.473816, 14.0], [823.678711, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 318.1233 Da; putative annotation: N/A; putative formula: C14H23O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample5_1295_SN_1LNEG:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330451", "EXTRACTSCAN": "8912", "SCANS": "8912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dl-1962000000-2a55cb4c89fec5482f40"}, "peaks": [[55.590801, 89.0], [56.261101, 95.0], [74.023804, 155.0], [99.055298, 187.0], [128.0345, 898.0], [128.520203, 112.0], [143.045303, 999.0], [160.0065, 320.0], [177.034302, 132.0], [179.045303, 194.0], [179.350204, 103.0], [210.088303, 216.0], [220.427704, 375.0], [242.284103, 108.0], [254.078598, 366.0], [268.174286, 111.0], [272.089203, 555.0], [288.067596, 117.0], [306.075989, 765.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 138.1044 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample5_1295_SN_1LNEG:scan:1730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330452", "EXTRACTSCAN": "8913", "SCANS": "8913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072c-2942000000-b6fc3b902d6593fbdee1"}, "peaks": [[58.028801, 90.0], [65.4851, 73.0], [74.023598, 205.0], [86.023697, 94.0], [95.954102, 73.0], [99.055099, 150.0], [128.034393, 758.0], [143.045303, 999.0], [146.045593, 91.0], [160.007004, 276.0], [172.0513, 80.0], [177.032806, 153.0], [179.045502, 313.0], [210.088196, 271.0], [219.510193, 346.0], [254.077896, 280.0], [272.088989, 401.0], [303.152802, 98.0], [306.075989, 768.0], [424.036102, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (delta mass: 356.2431 Da; putative annotation: N/A; putative formula: C18H36N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_BA11_01_3074:scan:441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330453", "EXTRACTSCAN": "8914", "SCANS": "8914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0925570000-2f0b6de8182db09cac68"}, "peaks": [[85.031601, 25.0], [125.0224, 999.0], [145.027695, 39.0], [151.001404, 118.0], [222.089493, 18.0], [228.042404, 23.0], [241.082001, 20.0], [243.076904, 24.0], [268.038086, 25.0], [277.053986, 26.0], [280.124786, 21.0], [282.0513, 60.0], [283.048309, 49.0], [291.06311, 21.0], [318.097595, 62.0], [322.048889, 73.0], [325.069702, 162.0], [327.003906, 40.0], [332.075897, 52.0], [346.095612, 25.0], [349.099915, 18.0], [350.082092, 22.0], [358.132812, 37.0], [362.0784, 21.0], [369.105103, 18.0], [375.08371, 38.0], [375.130005, 21.0], [386.078094, 21.0], [389.072906, 27.0], [399.141815, 36.0], [402.116791, 46.0], [404.104187, 39.0], [405.087006, 19.0], [415.135986, 26.0], [417.135803, 41.0], [428.09021, 23.0], [443.110901, 330.0], [444.113312, 22.0], [448.069397, 24.0], [459.146088, 21.0], [460.164886, 19.0], [473.018005, 28.0], [476.283386, 42.0], [483.1362, 68.0], [504.989014, 40.0], [507.137512, 88.0], [525.152222, 90.0], [569.146118, 603.0], [570.156921, 70.0], [574.990784, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 456.2507 Da; putative annotation: N/A; putative formula: C27H36O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.526000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3306:scan:564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330454", "EXTRACTSCAN": "8915", "SCANS": "8915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0040900000-92cc19e2d0a5c9dc2d3b"}, "peaks": [[100.9356, 19.0], [105.5383, 13.0], [112.109398, 19.0], [205.015106, 45.0], [207.030807, 498.0], [208.037598, 32.0], [229.039597, 15.0], [233.911896, 32.0], [234.059204, 17.0], [236.087799, 27.0], [245.790604, 15.0], [250.077499, 41.0], [251.089203, 19.0], [259.05899, 20.0], [282.070312, 49.0], [384.654785, 33.0], [453.231812, 98.0], [454.239014, 63.0], [455.197113, 24.0], [455.247589, 999.0], [456.254486, 157.0], [467.175293, 15.0], [469.252289, 30.0], [470.231415, 23.0], [471.276794, 211.0], [472.278595, 51.0], [733.360229, 19.0], [803.03717, 15.0], [908.301819, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-His (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:11_b3t1_blank:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330455", "EXTRACTSCAN": "8916", "SCANS": "8916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1690000000-94f35f18f05e9b2320be"}, "peaks": [[51.523399, 14.0], [52.180099, 14.0], [61.565498, 17.0], [67.029198, 20.0], [71.545303, 18.0], [80.805099, 17.0], [81.0448, 42.0], [93.044899, 53.0], [100.6241, 15.0], [110.071404, 341.0], [129.102493, 102.0], [130.086197, 94.0], [137.034897, 23.0], [154.061493, 191.0], [154.945496, 15.0], [169.097397, 113.0], [170.940308, 29.0], [205.145996, 90.0], [223.156097, 170.0], [249.138, 20.0], [265.05011, 20.0], [267.146301, 999.0], [289.131592, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 351.9995 Da; putative annotation: N/A; putative formula: C15H13O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330456", "EXTRACTSCAN": "8917", "SCANS": "8917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-1932300000-f2ad0096425519b1b38b"}, "peaks": [[59.0135, 34.0], [71.013603, 36.0], [72.992996, 103.0], [85.029297, 12.0], [89.024498, 49.0], [92.065598, 17.0], [101.0243, 14.0], [102.956703, 34.0], [103.0037, 47.0], [104.953796, 35.0], [107.878899, 10.0], [112.985703, 36.0], [113.0243, 62.0], [131.034897, 55.0], [133.013901, 12.0], [139.001099, 19.0], [140.980499, 129.0], [154.996399, 23.0], [157.014008, 17.0], [166.996201, 42.0], [168.975693, 39.0], [170.944305, 11.0], [175.024796, 17.0], [193.020905, 18.0], [193.035202, 999.0], [215.016403, 49.0], [244.966003, 16.0], [250.994095, 29.0], [259.818604, 10.0], [261.024414, 71.0], [272.996887, 22.0], [274.97641, 178.0], [286.977203, 15.0], [288.955109, 138.0], [289.017303, 23.0], [290.432892, 10.0], [294.313202, 13.0], [304.986511, 22.0], [312.363586, 10.0], [318.965607, 184.0], [349.039001, 44.0], [378.985687, 90.0], [391.047791, 21.0], [409.059906, 709.0], [511.522095, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 424.1995 Da; putative annotation: N/A; putative formula: C24H28N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330457", "EXTRACTSCAN": "8918", "SCANS": "8918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-4900400000-ea6b5252632c8c8f92d9"}, "peaks": [[53.167599, 31.0], [56.117001, 31.0], [57.0341, 44.0], [59.0135, 116.0], [67.526497, 34.0], [69.0522, 31.0], [71.013603, 137.0], [72.676102, 37.0], [72.992996, 42.0], [85.029503, 272.0], [87.731102, 44.0], [89.024002, 58.0], [95.013802, 105.0], [97.177597, 47.0], [99.0084, 89.0], [99.950897, 40.0], [102.545403, 41.0], [103.003502, 79.0], [113.0243, 861.0], [117.0196, 46.0], [129.019196, 50.0], [135.941498, 38.0], [150.867004, 44.0], [174.092407, 527.0], [175.024796, 324.0], [187.087997, 59.0], [189.837097, 45.0], [218.082794, 51.0], [231.077301, 114.0], [277.107788, 47.0], [331.206085, 44.0], [333.162689, 55.0], [398.96701, 50.0], [423.192505, 999.0], [444.546387, 41.0], [463.180298, 100.0], [599.315186, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309201 Coumaroyl + C6H9O8 (isomer of 843, 844, 846) (delta mass: 386.1689 Da; putative annotation: N/A; putative formula: C17H26N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330458", "EXTRACTSCAN": "8919", "SCANS": "8919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-7941000000-9221da5cd059939a9034"}, "peaks": [[57.033501, 75.0], [59.012798, 64.0], [72.347702, 26.0], [85.028397, 999.0], [92.374496, 33.0], [101.023102, 26.0], [125.0224, 32.0], [129.018097, 121.0], [147.028702, 177.0], [150.301407, 29.0], [163.038895, 43.0], [173.008408, 49.0], [191.018906, 763.0], [191.055099, 116.0], [196.156204, 32.0], [207.305298, 29.0], [209.029495, 517.0], [224.277695, 29.0], [278.97821, 32.0], [283.77951, 28.0], [355.067108, 301.0], [467.705994, 31.0], [572.126526, 33.0], [574.016479, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 232.0354 Da; putative annotation: N/A; putative formula: CH4N12OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:4071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330459", "EXTRACTSCAN": "8920", "SCANS": "8920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-5792100000-51e4f146eaf1a5c5c716"}, "peaks": [[57.033501, 50.0], [63.4758, 64.0], [70.505203, 56.0], [75.1427, 57.0], [79.864098, 54.0], [84.020798, 64.0], [85.028503, 999.0], [91.251701, 51.0], [96.959198, 67.0], [118.002701, 61.0], [120.4552, 64.0], [129.0186, 82.0], [147.029007, 302.0], [151.291107, 59.0], [153.003693, 102.0], [163.039093, 65.0], [181.050095, 216.0], [191.018997, 896.0], [191.055893, 64.0], [196.993698, 92.0], [201.834305, 53.0], [212.989197, 122.0], [213.0009, 833.0], [216.819504, 55.0], [231.012299, 285.0], [240.983505, 91.0], [241.001999, 540.0], [242.749802, 53.0], [243.123596, 92.0], [254.312607, 57.0], [258.992889, 77.0], [271.046814, 82.0], [339.291992, 63.0], [359.024292, 132.0], [377.049286, 344.0], [405.033813, 72.0], [423.058105, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 19.5104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.725000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL31:scan:3330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330460", "EXTRACTSCAN": "8921", "SCANS": "8921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0111009000-51eadab28cc4965e909b"}, "peaks": [[78.9589, 88.0], [89.021896, 16.0], [96.969704, 17.0], [119.037003, 38.0], [128.034302, 63.0], [143.037201, 41.0], [146.043304, 21.0], [179.055099, 69.0], [194.095795, 36.0], [197.061798, 24.0], [238.081406, 40.0], [239.068207, 40.0], [251.0755, 41.0], [256.094391, 69.0], [264.07019, 42.0], [281.095093, 43.0], [299.105408, 45.0], [334.10141, 63.0], [341.105591, 48.0], [342.610809, 32.0], [351.611298, 32.0], [383.117401, 287.0], [386.117493, 34.0], [443.137787, 91.0], [484.117004, 76.0], [485.148712, 76.0], [504.176514, 19.0], [635.695923, 120.0], [665.217285, 999.0], [678.917908, 45.0], [684.352173, 135.0], [684.374512, 23.0], [684.716919, 259.0], [684.905884, 350.0], [684.923584, 169.0], [684.965576, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 876.3064 Da; putative annotation: N/A; putative formula: C58H47N4O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1313.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330461", "EXTRACTSCAN": "8922", "SCANS": "8922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0700900000-ee95513c128df2596f5f"}, "peaks": [[93.032799, 12.0], [107.048599, 63.0], [112.0261, 13.0], [127.049698, 39.0], [133.028, 16.0], [140.021194, 143.0], [155.0448, 538.0], [161.034302, 31.0], [169.039398, 13.0], [192.065704, 31.0], [245.092896, 47.0], [263.103699, 13.0], [275.115112, 24.0], [329.089111, 26.0], [437.146606, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 879.5348 Da; putative annotation: N/A; putative formula: C47H77NO14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1086.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:3072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330462", "EXTRACTSCAN": "8923", "SCANS": "8923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-33838cffa05855290daa"}, "peaks": [[87.007202, 73.0], [93.033096, 535.0], [135.0439, 621.0], [137.023102, 999.0], [163.039001, 56.0], [179.034103, 606.0], [207.029297, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 236.1411 Da; putative annotation: N/A; putative formula: C14H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_G11:scan:964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330463", "EXTRACTSCAN": "8924", "SCANS": "8924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9700000000-90e2a7213d39efa6d40e"}, "peaks": [[53.853802, 124.0], [57.033798, 153.0], [59.013199, 999.0], [61.919498, 144.0], [66.221497, 132.0], [71.013298, 341.0], [73.029099, 195.0], [76.613403, 143.0], [77.6726, 177.0], [81.695198, 150.0], [83.288803, 165.0], [85.0075, 221.0], [89.024101, 663.0], [99.044998, 228.0], [111.081802, 257.0], [113.024498, 271.0], [119.035202, 308.0], [123.045502, 198.0], [125.061203, 278.0], [125.097298, 240.0], [153.091797, 214.0], [167.605804, 161.0], [173.081894, 330.0], [179.057297, 216.0], [187.098099, 617.0], [350.160492, 180.0], [373.805908, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 376.189 Da; putative annotation: N/A; putative formula: C14H28N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_157NEG:scan:4763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330464", "EXTRACTSCAN": "8925", "SCANS": "8925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5903080000-5bff23375ca007ffa617"}, "peaks": [[55.300999, 18.0], [67.025002, 16.0], [71.014, 34.0], [75.008904, 65.0], [85.029999, 245.0], [87.009201, 25.0], [89.024696, 20.0], [95.014397, 104.0], [99.009399, 115.0], [101.024902, 18.0], [103.003799, 28.0], [109.030098, 19.0], [113.025101, 448.0], [114.028297, 32.0], [115.004402, 30.0], [115.029404, 21.0], [117.019897, 39.0], [127.667702, 17.0], [129.020004, 34.0], [130.9814, 18.0], [135.045898, 38.0], [154.1064, 17.0], [175.026306, 126.0], [175.033905, 22.0], [179.072296, 67.0], [180.075699, 29.0], [193.087997, 18.0], [253.014694, 18.0], [280.993988, 19.0], [316.384888, 17.0], [321.174011, 20.0], [328.473114, 16.0], [345.226898, 16.0], [359.701904, 17.0], [361.167603, 39.0], [375.18399, 264.0], [453.825989, 19.0], [551.216125, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ilicicolin B (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:5247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330465", "EXTRACTSCAN": "8926", "SCANS": "8926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1109000000-a68da96c356170b567c8"}, "peaks": [[51.094799, 16.0], [51.566898, 12.0], [53.666801, 16.0], [54.106998, 14.0], [54.210201, 16.0], [57.151699, 15.0], [63.071301, 15.0], [88.501404, 15.0], [99.234802, 19.0], [101.117401, 15.0], [109.5895, 16.0], [163.038696, 95.0], [164.046204, 20.0], [175.038193, 25.0], [215.518707, 18.0], [264.651611, 20.0], [266.540192, 17.0], [296.552399, 18.0], [355.227692, 999.0], [385.498505, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 276.1724 Da; putative annotation: N/A; putative formula: C17H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330466", "EXTRACTSCAN": "8927", "SCANS": "8927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9400000000-8c3fca8d32d6b3d4130a"}, "peaks": [[57.033001, 88.0], [59.012402, 891.0], [71.012398, 482.0], [72.346703, 107.0], [72.9916, 999.0], [73.027901, 301.0], [85.028, 740.0], [89.022697, 362.0], [89.544098, 104.0], [91.791901, 109.0], [101.022903, 356.0], [103.002197, 306.0], [113.023102, 957.0], [125.115997, 100.0], [133.013107, 110.0], [193.034698, 371.0], [213.5103, 97.0], [216.457199, 111.0], [251.227997, 92.0], [293.43869, 102.0], [355.75061, 98.0], [406.263, 112.0], [409.338501, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 314.101 Da; putative annotation: N/A; putative formula: C15H22O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:3623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330467", "EXTRACTSCAN": "8928", "SCANS": "8928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-7902000000-fe2161ddd62a7baaefe0"}, "peaks": [[53.184299, 18.0], [53.9767, 20.0], [57.033199, 37.0], [59.0126, 253.0], [59.936001, 20.0], [63.3909, 22.0], [71.012604, 166.0], [72.991798, 49.0], [75.007401, 144.0], [85.028099, 404.0], [87.007401, 133.0], [89.023102, 85.0], [91.805702, 26.0], [95.012199, 117.0], [97.028, 81.0], [99.007401, 185.0], [113.015602, 50.0], [113.023102, 538.0], [115.002296, 62.0], [117.018204, 68.0], [129.017899, 67.0], [136.444702, 27.0], [137.048904, 51.0], [137.059692, 999.0], [137.068298, 16.0], [143.003693, 24.0], [175.024002, 121.0], [195.571899, 26.0], [218.057602, 28.0], [233.082397, 30.0], [307.468689, 24.0], [311.153107, 24.0], [313.092407, 379.0], [353.723389, 25.0], [367.721588, 26.0], [467.094513, 29.0], [489.128906, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 192.0637 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:7564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330468", "EXTRACTSCAN": "8929", "SCANS": "8929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1900000000-4f1ece0a6013e5ea127d"}, "peaks": [[55.685699, 21.0], [56.848999, 25.0], [61.987, 104.0], [69.627602, 23.0], [81.033401, 26.0], [83.012299, 32.0], [87.007401, 45.0], [92.178596, 79.0], [97.045799, 27.0], [112.983704, 28.0], [123.0438, 242.0], [125.023102, 191.0], [135.044403, 62.0], [146.9646, 36.0], [151.002197, 44.0], [154.995193, 30.0], [167.033997, 999.0], [167.048401, 38.0], [168.038193, 37.0], [179.033997, 378.0], [180.037704, 33.0], [197.044907, 312.0], [204.955902, 58.0], [299.753998, 33.0], [329.087311, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 697.5433 Da; putative annotation: N/A; putative formula: C47H71NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.589000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:13696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330469", "EXTRACTSCAN": "8930", "SCANS": "8930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-7940000000-41f73d4b298ca2153bd8"}, "peaks": [[69.033096, 18.0], [71.012299, 731.0], [71.0233, 15.0], [72.991501, 28.0], [73.028, 186.0], [78.957497, 141.0], [83.012299, 68.0], [85.027901, 124.0], [87.007202, 170.0], [87.043503, 21.0], [89.022797, 999.0], [89.038399, 18.0], [95.012299, 52.0], [96.967903, 32.0], [97.027802, 80.0], [99.007004, 43.0], [101.022797, 893.0], [101.041397, 16.0], [111.007004, 22.0], [113.022697, 422.0], [115.038498, 25.0], [119.033203, 234.0], [125.022598, 99.0], [131.033203, 71.0], [141.017105, 29.0], [143.033203, 320.0], [149.043793, 38.0], [152.994003, 94.0], [161.043701, 373.0], [179.054306, 571.0], [203.054092, 17.0], [221.064804, 646.0], [222.999603, 33.0], [235.205307, 14.0], [241.0103, 175.0], [242.013504, 21.0], [245.064896, 32.0], [255.231293, 163.0], [256.234985, 71.0], [263.075714, 114.0], [279.230896, 98.0], [280.262787, 49.0], [281.245911, 38.0], [297.036285, 18.0], [303.230988, 74.0], [304.234589, 53.0], [391.222107, 19.0], [534.487427, 41.0], [696.538025, 113.0], [858.591187, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309023 Dicaffeoyl quinic acid (delta mass: 360.1839 Da; putative annotation: N/A; putative formula: C16H32N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_GA8_01_8407:scan:413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330470", "EXTRACTSCAN": "8931", "SCANS": "8931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gki-0903020000-d0b746d1ffff3461850b"}, "peaks": [[93.002998, 28.0], [93.032402, 33.0], [101.055901, 28.0], [113.023598, 21.0], [127.0383, 18.0], [133.024506, 62.0], [134.036499, 36.0], [135.044907, 541.0], [137.025208, 47.0], [143.034103, 26.0], [155.032303, 231.0], [159.044495, 46.0], [159.602097, 23.0], [160.016403, 28.0], [161.021698, 484.0], [166.009399, 43.0], [167.022705, 18.0], [173.043594, 834.0], [174.044403, 32.0], [175.082108, 27.0], [177.880707, 27.0], [178.028107, 37.0], [179.034607, 621.0], [180.039398, 54.0], [191.054794, 515.0], [203.026505, 30.0], [211.073593, 34.0], [216.989395, 24.0], [224.997406, 29.0], [230.4133, 24.0], [244.979401, 25.0], [245.076202, 19.0], [253.143494, 24.0], [257.074402, 20.0], [275.892303, 19.0], [285.04541, 21.0], [289.008911, 18.0], [289.071991, 37.0], [301.124298, 20.0], [319.129395, 26.0], [335.0784, 332.0], [352.074188, 24.0], [353.086609, 999.0], [354.095398, 124.0], [422.832092, 31.0], [515.119507, 940.0], [516.128113, 188.0], [713.250916, 21.0], [870.442627, 20.0], [875.250427, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Dehydrocurvularin (delta mass: 586.2562 Da; putative annotation: N/A; putative formula: C29H39N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8486:scan:419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330471", "EXTRACTSCAN": "8932", "SCANS": "8932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-f53c57b6c7a51d75081b"}, "peaks": [[123.0494, 11.0], [131.049103, 19.0], [134.992996, 19.0], [146.036499, 13.0], [150.071899, 13.0], [154.994003, 13.0], [162.987595, 15.0], [175.0401, 90.0], [183.039703, 11.0], [190.068497, 32.0], [201.131393, 21.0], [203.105499, 45.0], [212.045197, 17.0], [229.087906, 16.0], [245.119995, 69.0], [247.099594, 28.0], [248.101593, 11.0], [288.986115, 11.0], [289.109314, 999.0], [289.557007, 11.0], [290.113007, 72.0], [290.273193, 11.0], [291.110504, 24.0], [323.064789, 14.0], [468.973389, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11,12-dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-1H,2H,3H,4H,6aH,9H,10H,11H,12H,13H,14H,15H,15bH-cycloundeca[e]isoindole-1,15-dione (delta mass: 479.3154 Da; putative annotation: N/A; putative formula: C29H41N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.591000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_RG11_01_8509:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330472", "EXTRACTSCAN": "8933", "SCANS": "8933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0143900000-e647c1c54636ea02cbe0"}, "peaks": [[79.055099, 11.0], [87.048203, 13.0], [97.066002, 24.0], [113.062401, 19.0], [126.086304, 11.0], [135.026993, 11.0], [138.0905, 59.0], [140.067993, 10.0], [151.078094, 21.0], [166.123199, 13.0], [175.110901, 11.0], [177.130402, 15.0], [178.122498, 12.0], [195.1008, 15.0], [203.147095, 14.0], [204.100906, 35.0], [218.154602, 143.0], [220.170502, 28.0], [222.113403, 203.0], [223.117294, 15.0], [247.177994, 12.0], [255.160706, 13.0], [258.172791, 12.0], [260.203491, 47.0], [272.199799, 48.0], [273.225098, 12.0], [286.180786, 12.0], [287.186615, 12.0], [298.214691, 28.0], [312.228485, 20.0], [314.21991, 20.0], [316.22879, 381.0], [317.236603, 43.0], [356.224304, 38.0], [356.262085, 12.0], [382.230286, 38.0], [399.679993, 12.0], [400.250793, 999.0], [401.253601, 61.0], [432.27771, 286.0], [433.274994, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of peniprequinolone (delta mass: 405.1785 Da; putative annotation: N/A; putative formula: C21H27NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G9_RG9_01_8507:scan:532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330473", "EXTRACTSCAN": "8934", "SCANS": "8934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009000000-4924c1fba542e187d441"}, "peaks": [[151.042801, 23.0], [202.091797, 37.0], [215.090195, 18.0], [242.083801, 13.0], [254.079193, 11.0], [259.080688, 11.0], [274.101898, 13.0], [294.112396, 17.0], [306.096893, 12.0], [308.128601, 28.0], [310.145203, 275.0], [317.100311, 12.0], [332.130096, 40.0], [349.131104, 12.0], [350.135803, 14.0], [367.145905, 22.0], [382.166412, 999.0], [383.168488, 28.0], [787.316895, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of deferrioxamine E (delta mass: 33.9608 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330474", "EXTRACTSCAN": "8935", "SCANS": "8935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0912030000-3a94ada0ed76304ab06d"}, "peaks": [[98.022102, 117.0], [98.023003, 183.0], [98.023903, 188.0], [98.024803, 123.0], [98.025703, 60.0], [155.116302, 86.0], [155.118103, 111.0], [155.119995, 86.0], [163.0849, 57.0], [163.086807, 73.0], [163.088806, 55.0], [179.079803, 78.0], [179.082108, 95.0], [179.084305, 70.0], [181.090103, 91.0], [181.092407, 295.0], [181.094696, 542.0], [181.097, 764.0], [181.099304, 659.0], [181.101593, 400.0], [181.103897, 161.0], [199.098206, 64.0], [199.100906, 228.0], [199.1035, 543.0], [199.106201, 885.0], [199.108902, 999.0], [199.111496, 695.0], [199.114197, 371.0], [199.116898, 111.0], [217.110596, 94.0], [217.113693, 222.0], [217.116699, 361.0], [217.119705, 405.0], [217.122803, 280.0], [217.125793, 148.0], [399.19989, 69.0], [399.207397, 230.0], [399.214996, 441.0], [399.222595, 647.0], [399.230103, 592.0], [399.237701, 367.0], [399.2453, 160.0], [599.291321, 61.0], [599.305176, 214.0], [599.319214, 461.0], [599.33313, 727.0], [599.346985, 759.0], [599.360901, 502.0], [599.374817, 252.0], [599.388672, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Asn (delta mass: 97.977 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-1-433-3-S_IR02__056:scan:5966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330475", "EXTRACTSCAN": "8936", "SCANS": "8936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0690000000-657500fd8f5a43478019"}, "peaks": [[57.863098, 45.0], [59.555801, 35.0], [114.018204, 61.0], [127.050102, 137.0], [128.033707, 133.0], [131.044998, 328.0], [145.060806, 194.0], [191.144501, 49.0], [224.065796, 67.0], [242.0784, 133.0], [260.088501, 999.0], [301.40741, 52.0], [304.645905, 57.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 336.2147 Da; putative annotation: N/A; putative formula: C16H32O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:11776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330476", "EXTRACTSCAN": "8937", "SCANS": "8937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9804200000-a5c50ccda3068fe83485"}, "peaks": [[50.139801, 11.0], [50.1408, 14.0], [55.018101, 33.0], [57.033901, 36.0], [58.005299, 11.0], [59.0131, 369.0], [69.033997, 15.0], [71.013199, 501.0], [72.016602, 13.0], [73.0289, 317.0], [74.032204, 12.0], [81.034203, 12.0], [83.013298, 203.0], [84.016701, 10.0], [85.026398, 11.0], [85.028999, 280.0], [86.032402, 13.0], [87.008301, 20.0], [89.024002, 124.0], [91.9132, 19.0], [95.013397, 15.0], [97.029099, 35.0], [99.0084, 100.0], [101.024101, 999.0], [102.027496, 24.0], [103.039703, 41.0], [113.0243, 325.0], [114.027199, 16.0], [115.039902, 14.0], [119.034798, 16.0], [125.0243, 43.0], [129.018997, 20.0], [143.034897, 40.0], [145.050507, 23.0], [158.978806, 20.0], [159.0298, 94.0], [161.045395, 381.0], [162.048706, 12.0], [163.060806, 17.0], [229.071701, 15.0], [305.196899, 982.0], [306.200104, 180.0], [451.254486, 480.0], [452.258514, 158.0], [453.259399, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_41RM_BESC-360-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run908:scan:3315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330477", "EXTRACTSCAN": "8938", "SCANS": "8938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9620000000-665d21c9ae8c470a948f"}, "peaks": [[59.013302, 592.0], [71.013496, 580.0], [79.467102, 105.0], [80.394897, 122.0], [84.390999, 121.0], [85.029099, 157.0], [87.008499, 281.0], [89.0242, 999.0], [101.024498, 533.0], [113.024101, 283.0], [119.034798, 190.0], [131.035004, 171.0], [149.045395, 248.0], [178.823593, 130.0], [179.056, 186.0], [187.019699, 125.0], [195.139496, 211.0], [198.434998, 128.0], [201.277405, 119.0], [211.072403, 129.0], [215.3022, 142.0], [218.903793, 119.0], [223.027496, 169.0], [239.066406, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 360.082 Da; putative annotation: N/A; putative formula: C22H16O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_51_pellet-12d_3_IR02_NA_059:scan:5940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330478", "EXTRACTSCAN": "8939", "SCANS": "8939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-8901012011-cb1ce6c3902756418eb8"}, "peaks": [[71.013496, 155.0], [85.029297, 169.0], [89.024399, 155.0], [95.013397, 96.0], [113.024498, 999.0], [113.032501, 54.0], [124.016502, 38.0], [136.207504, 42.0], [143.034805, 47.0], [161.045395, 408.0], [179.056107, 170.0], [341.109009, 272.0], [503.161987, 357.0], [665.21582, 403.0], [785.783081, 42.0], [827.26593, 210.0], [989.319885, 272.0], [1025.289185, 719.0], [1025.553833, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330479", "EXTRACTSCAN": "8940", "SCANS": "8940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2119000000-37d28cd631f787d5bd02"}, "peaks": [[65.880402, 38.0], [66.832397, 36.0], [79.9561, 207.0], [80.963501, 60.0], [82.131401, 52.0], [93.033203, 119.0], [94.581703, 39.0], [96.488701, 45.0], [96.958603, 81.0], [121.028099, 69.0], [151.055603, 81.0], [155.614594, 52.0], [176.047607, 83.0], [191.107101, 171.0], [194.859299, 45.0], [205.085693, 63.0], [207.102005, 175.0], [219.067093, 99.0], [313.144989, 999.0], [314.14859, 55.0], [325.109314, 158.0], [347.090088, 95.0], [349.238708, 84.0], [393.100006, 707.0], [393.139404, 52.0], [393.230286, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 320.1994 Da; putative annotation: N/A; putative formula: C20H32O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d-14:scan:1015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330480", "EXTRACTSCAN": "8941", "SCANS": "8941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0603-1903000000-a88078786eeea8424ba3"}, "peaks": [[51.93, 30.0], [89.105797, 37.0], [93.033501, 257.0], [95.7537, 32.0], [99.043999, 131.0], [111.044098, 293.0], [113.023499, 42.0], [135.044205, 70.0], [137.0233, 130.0], [143.034195, 259.0], [155.033997, 591.0], [155.045807, 44.0], [173.030106, 52.0], [173.044907, 999.0], [173.059097, 78.0], [180.007797, 38.0], [191.056396, 143.0], [254.135803, 41.0], [263.611908, 42.0], [290.232513, 44.0], [316.870087, 48.0], [319.191986, 937.0], [372.179901, 42.0], [493.243896, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 178.0261 Da; putative annotation: N/A; putative formula: C3H7N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SIR12b:scan:5511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330481", "EXTRACTSCAN": "8942", "SCANS": "8942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3900000000-adfaf6132326866cdfbe"}, "peaks": [[55.017399, 14.0], [57.033001, 32.0], [59.012199, 25.0], [71.012199, 75.0], [72.9916, 59.0], [73.027802, 58.0], [83.0121, 21.0], [84.020302, 12.0], [85.022499, 11.0], [85.027901, 607.0], [85.033203, 19.0], [87.2108, 12.0], [89.022499, 19.0], [92.191803, 25.0], [96.9589, 17.0], [99.007202, 43.0], [101.022697, 84.0], [102.861504, 11.0], [111.007301, 999.0], [115.002197, 13.0], [117.018097, 32.0], [123.043701, 25.0], [127.002098, 20.0], [129.017807, 128.0], [133.027893, 122.0], [135.044098, 20.0], [145.012894, 39.0], [147.0289, 64.0], [147.039093, 10.0], [151.038696, 240.0], [154.997299, 209.0], [159.044098, 10.0], [163.023804, 22.0], [172.535202, 11.0], [173.008102, 322.0], [177.017807, 39.0], [179.034195, 12.0], [191.018707, 335.0], [195.028397, 60.0], [201.111404, 14.0], [231.337799, 11.0], [245.249695, 14.0], [305.191986, 12.0], [328.736206, 12.0], [369.117889, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2-((Hexopyranosyloxy)methyl)-3-methylcyclopent-2-en-1-yl)-3-hydroxypropanoic acid (delta mass: 362.1568 Da; putative annotation: N/A; putative formula: C21H22N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_GC4_01_8214:scan:241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330482", "EXTRACTSCAN": "8943", "SCANS": "8943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0209000000-9d63ef5ec5e169b8679f"}, "peaks": [[87.009804, 13.0], [89.0252, 36.0], [101.025002, 37.0], [113.021301, 23.0], [113.033302, 19.0], [119.0345, 73.0], [119.084396, 22.0], [135.079407, 10.0], [149.046707, 42.0], [169.082993, 11.0], [179.055603, 40.0], [180.876404, 10.0], [181.086899, 12.0], [331.139191, 49.0], [343.14151, 96.0], [361.149414, 999.0], [362.149292, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381308-01_C47H76O17_(3beta,5xi,9xi,18xi,22beta)-22,25-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid (delta mass: 35.979 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:4347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330483", "EXTRACTSCAN": "8944", "SCANS": "8944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0100000009-41b4a3bc274bdf05ff7a"}, "peaks": [[71.012199, 14.0], [75.0075, 18.0], [85.028198, 29.0], [89.022903, 13.0], [99.0075, 11.0], [101.275398, 23.0], [101.283096, 42.0], [113.023201, 34.0], [131.033798, 36.0], [139.002502, 10.0], [143.033997, 26.0], [157.013596, 20.0], [163.060699, 24.0], [205.071594, 75.0], [247.083298, 13.0], [615.393005, 30.0], [849.505127, 12.0], [893.495911, 27.0], [911.504883, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 386.1213 Da; putative annotation: N/A; putative formula: C17H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:10340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330484", "EXTRACTSCAN": "8945", "SCANS": "8945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6898000000-e163ee86688a3cb37b47"}, "peaks": [[57.034, 39.0], [58.265999, 23.0], [59.013199, 166.0], [64.086899, 25.0], [68.705299, 24.0], [71.013397, 124.0], [73.556999, 27.0], [74.799896, 27.0], [75.491402, 27.0], [81.681396, 23.0], [82.596001, 26.0], [83.050003, 323.0], [84.053398, 28.0], [85.029099, 29.0], [89.0243, 98.0], [89.841202, 26.0], [95.050201, 34.0], [109.029404, 159.0], [113.094803, 26.0], [118.477303, 25.0], [121.029602, 482.0], [125.0243, 36.0], [125.994003, 29.0], [128.206497, 28.0], [129.369797, 25.0], [135.045303, 50.0], [140.400497, 30.0], [144.402802, 25.0], [147.045105, 115.0], [164.047501, 28.0], [169.014099, 71.0], [172.730499, 27.0], [173.597, 25.0], [179.071396, 84.0], [200.538605, 24.0], [203.071304, 40.0], [204.544296, 24.0], [204.5802, 31.0], [205.087006, 999.0], [205.427704, 28.0], [206.090302, 128.0], [223.060898, 44.0], [243.675705, 28.0], [265.072113, 66.0], [301.000305, 40.0], [327.104309, 60.0], [327.123688, 973.0], [328.126892, 256.0], [351.256714, 29.0], [355.118988, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Succinic semialdehyde (delta mass: 43.0419 Da; putative annotation: N/A; putative formula: C2H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "144.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:29:scan:4432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330485", "EXTRACTSCAN": "8946", "SCANS": "8946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-3d9f77040a8d0367175a"}, "peaks": [[71.014099, 29.0], [73.029701, 148.0], [83.014297, 28.0], [99.009697, 43.0], [100.077698, 35.0], [101.025398, 999.0], [101.061996, 10.0], [102.057297, 15.0], [115.921799, 11.0], [144.045303, 99.0], [144.066193, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 135.9738 Da; putative annotation: N/A; putative formula: C5N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_D1-D12_NEG:scan:2133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330486", "EXTRACTSCAN": "8947", "SCANS": "8947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0980000000-0a3253a6f8bb3d82cf74"}, "peaks": [[51.3339, 14.0], [53.162498, 16.0], [55.926102, 17.0], [66.565697, 16.0], [67.429497, 15.0], [100.313904, 16.0], [110.574501, 15.0], [117.383797, 15.0], [132.955994, 20.0], [150.041504, 816.0], [151.045303, 22.0], [154.639603, 15.0], [156.979294, 16.0], [173.524796, 187.0], [176.057297, 105.0], [232.760101, 19.0], [239.937302, 18.0], [260.03479, 14.0], [266.088715, 999.0], [267.091888, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:102040 (delta mass: 356.1145 Da; putative annotation: N/A; putative formula: C16H25N2OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330487", "EXTRACTSCAN": "8948", "SCANS": "8948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-1091640000-f1a133820edbf3501034"}, "peaks": [[51.097801, 18.0], [52.118801, 17.0], [59.014099, 57.0], [64.129204, 32.0], [64.623901, 17.0], [74.731003, 20.0], [92.099701, 18.0], [94.932098, 19.0], [121.532799, 20.0], [156.6436, 15.0], [163.041107, 34.0], [171.314697, 21.0], [194.058594, 20.0], [209.067993, 48.0], [293.046906, 999.0], [311.058411, 174.0], [355.107086, 48.0], [413.089111, 703.0], [413.158813, 31.0], [457.115387, 47.0], [577.158386, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305200 Harmol (delta mass: 190.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S060:scan:5139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330488", "EXTRACTSCAN": "8949", "SCANS": "8949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0903000000-89bcf606025707357c0c"}, "peaks": [[127.050003, 104.0], [148.074997, 45.0], [154.055893, 31.0], [183.048706, 100.0], [195.0466, 26.0], [197.067795, 999.0], [232.967194, 57.0], [243.058304, 19.0], [341.106812, 46.0], [364.968994, 141.0], [382.0177, 48.0], [382.032898, 120.0], [384.087311, 72.0], [385.075714, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 162.0549 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096905_n:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330489", "EXTRACTSCAN": "8950", "SCANS": "8950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000g-9500000000-cb5ab1f21a02808558bb"}, "peaks": [[53.8596, 101.0], [59.012402, 551.0], [61.9869, 250.0], [68.400398, 109.0], [70.330101, 116.0], [71.012398, 536.0], [75.006798, 133.0], [78.9571, 145.0], [83.518997, 117.0], [85.028099, 154.0], [87.007202, 293.0], [89.023102, 797.0], [89.649399, 115.0], [91.225998, 120.0], [91.728996, 125.0], [92.926598, 999.0], [94.923698, 412.0], [96.958702, 979.0], [96.968201, 125.0], [99.754898, 111.0], [101.023003, 677.0], [106.799103, 114.0], [110.744698, 128.0], [112.710999, 118.0], [113.023201, 326.0], [119.033699, 187.0], [119.945702, 173.0], [125.023003, 197.0], [133.012894, 250.0], [135.865707, 136.0], [143.0345, 191.0], [160.981598, 146.0], [161.044296, 228.0], [167.020294, 438.0], [179.054993, 688.0], [214.934204, 126.0], [221.066299, 258.0], [283.594086, 132.0], [341.112396, 144.0], [371.109497, 131.0], [383.120605, 395.0], [564.797119, 176.0], [614.362488, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 184.1098 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:1980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330490", "EXTRACTSCAN": "8951", "SCANS": "8951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-096r-9202000000-036d9f8e8e73275afcef"}, "peaks": [[59.012501, 773.0], [69.283501, 891.0], [71.012497, 646.0], [73.027901, 139.0], [82.168098, 106.0], [85.028198, 216.0], [88.063797, 100.0], [89.022903, 315.0], [96.776604, 253.0], [96.782501, 215.0], [101.022797, 432.0], [110.3526, 116.0], [113.022797, 172.0], [161.044006, 217.0], [165.054703, 162.0], [287.103699, 195.0], [331.092896, 134.0], [363.16629, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 184.0738 Da; putative annotation: N/A; putative formula: C9H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:1795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330491", "EXTRACTSCAN": "8952", "SCANS": "8952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9823000000-6a85761e46a5a68f0d16"}, "peaks": [[59.012402, 816.0], [62.542801, 237.0], [71.012299, 823.0], [72.991699, 342.0], [75.007401, 237.0], [85.028, 236.0], [87.669098, 227.0], [89.023003, 364.0], [95.048798, 263.0], [97.028297, 334.0], [101.023102, 303.0], [105.126701, 213.0], [122.974503, 236.0], [139.038193, 321.0], [139.075104, 322.0], [150.930206, 230.0], [151.060104, 999.0], [183.065399, 916.0], [201.076202, 255.0], [238.136093, 228.0], [278.898102, 242.0], [291.051605, 272.0], [293.660492, 231.0], [335.043304, 356.0], [335.081085, 390.0], [335.135101, 864.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 86.0111 Da; putative annotation: N/A; putative formula: C2H2N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_80_metabolomics_neg:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330492", "EXTRACTSCAN": "8953", "SCANS": "8953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2900000000-85ed03eb8f3b224eb5ce"}, "peaks": [[51.194099, 76.0], [54.9538, 72.0], [66.008797, 180.0], [68.0131, 196.0], [69.461502, 78.0], [82.040199, 119.0], [94.003899, 170.0], [110.022301, 96.0], [110.035004, 993.0], [121.014198, 127.0], [125.033997, 112.0], [125.045898, 170.0], [137.009598, 489.0], [152.020996, 93.0], [153.041107, 999.0], [154.025604, 96.0], [180.016006, 146.0], [196.047501, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 271.949 Da; putative annotation: N/A; putative formula: C7H12OS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE45:scan:4259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330493", "EXTRACTSCAN": "8954", "SCANS": "8954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-2940000000-418cc13084e131f2c9c9"}, "peaks": [[60.992599, 41.0], [63.961899, 292.0], [64.969803, 204.0], [77.079697, 31.0], [80.160797, 29.0], [106.249001, 38.0], [112.985497, 118.0], [139.9935, 32.0], [141.001404, 875.0], [164.074707, 250.0], [198.059204, 999.0], [209.820908, 32.0], [219.286606, 29.0], [240.106094, 516.0], [258.116913, 77.0], [284.0961, 577.0], [297.56369, 30.0], [345.933899, 28.0], [388.885193, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol] (delta mass: 330.0921 Da; putative annotation: N/A; putative formula: C20H15N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_mix500_neg_CE60:scan:4160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330494", "EXTRACTSCAN": "8955", "SCANS": "8955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-1911000000-71176ec2263fcfcec8f5"}, "peaks": [[54.350601, 16.0], [60.3619, 16.0], [63.962002, 42.0], [67.181503, 15.0], [70.050102, 15.0], [72.127296, 15.0], [79.957001, 28.0], [81.034302, 15.0], [89.248497, 15.0], [90.206001, 14.0], [93.034302, 22.0], [95.013802, 36.0], [107.057098, 13.0], [108.021599, 18.0], [121.029297, 92.0], [123.008598, 25.0], [129.422699, 15.0], [131.049606, 21.0], [132.057907, 114.0], [133.065903, 81.0], [134.037003, 19.0], [135.044998, 560.0], [145.029602, 15.0], [148.052902, 999.0], [163.039597, 29.0], [184.609695, 16.0], [187.367203, 14.0], [196.019302, 18.0], [197.027496, 37.0], [212.416794, 23.0], [218.4785, 16.0], [235.076294, 76.0], [237.092407, 19.0], [249.091995, 31.0], [250.099304, 65.0], [273.022614, 46.0], [282.087311, 14.0], [299.037903, 98.0], [313.053894, 28.0], [329.085297, 254.0], [335.548401, 17.0], [561.559998, 15.0], [605.74353, 15.0], [642.549988, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 110.0003 Da; putative annotation: N/A; putative formula: C5H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:5665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330495", "EXTRACTSCAN": "8956", "SCANS": "8956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9820000000-8d832a5a6f8b56c6e870"}, "peaks": [[50.691601, 182.0], [51.721699, 174.0], [53.836899, 194.0], [56.6031, 216.0], [58.249199, 205.0], [59.0131, 920.0], [62.8125, 223.0], [64.8638, 218.0], [68.402802, 184.0], [70.822998, 217.0], [71.013199, 862.0], [73.0289, 779.0], [74.959999, 216.0], [80.033897, 242.0], [81.135002, 237.0], [83.013397, 391.0], [89.024002, 969.0], [97.065498, 219.0], [98.693901, 305.0], [101.0242, 999.0], [107.050102, 467.0], [107.515701, 198.0], [109.029404, 979.0], [111.008797, 462.0], [113.024498, 509.0], [113.710701, 216.0], [125.060699, 476.0], [127.003998, 326.0], [139.313507, 234.0], [151.039703, 312.0], [159.030197, 375.0], [189.728302, 252.0], [195.0298, 690.0], [205.138, 242.0], [213.040695, 608.0], [227.056305, 533.0], [243.180695, 272.0], [262.328888, 253.0], [273.838196, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 206.0787 Da; putative annotation: N/A; putative formula: C8H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104RZM_SKWA-24-3-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run461:scan:4548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330496", "EXTRACTSCAN": "8957", "SCANS": "8957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9408000000-5d254a83548e054e1f14"}, "peaks": [[59.013199, 999.0], [70.405701, 18.0], [71.013397, 133.0], [85.029297, 59.0], [88.872101, 19.0], [89.024101, 340.0], [94.014702, 24.0], [94.020699, 17.0], [101.0243, 128.0], [113.017303, 21.0], [113.023903, 81.0], [119.034897, 188.0], [121.8284, 17.0], [131.034897, 21.0], [143.035004, 41.0], [148.161606, 19.0], [161.045395, 59.0], [179.056, 275.0], [200.345703, 17.0], [325.114014, 989.0], [369.104614, 55.0], [385.135498, 555.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 208.0955 Da; putative annotation: N/A; putative formula: C9H12N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_M_Neg_MS2_rep3:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330497", "EXTRACTSCAN": "8958", "SCANS": "8958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7917000000-c558c1c1375726f18ae5"}, "peaks": [[71.013298, 650.0], [72.992599, 189.0], [73.0289, 416.0], [75.008102, 184.0], [78.958397, 142.0], [80.964401, 292.0], [83.0131, 205.0], [85.028702, 641.0], [87.007896, 244.0], [89.023598, 295.0], [96.959198, 178.0], [97.028603, 134.0], [99.007797, 249.0], [99.044098, 172.0], [101.023499, 786.0], [111.008003, 133.0], [113.023499, 999.0], [115.039299, 234.0], [121.065002, 106.0], [124.039597, 111.0], [125.023499, 125.0], [127.0392, 369.0], [131.034103, 132.0], [143.034103, 226.0], [145.049896, 175.0], [161.044601, 166.0], [164.070908, 122.0], [176.107407, 108.0], [177.075699, 196.0], [178.279999, 123.0], [193.070694, 467.0], [207.085999, 226.0], [219.064499, 115.0], [219.101196, 111.0], [220.096207, 113.0], [263.088806, 104.0], [263.103088, 119.0], [281.098999, 103.0], [307.094391, 105.0], [323.132996, 249.0], [325.051605, 103.0], [325.090088, 162.0], [326.085907, 107.0], [334.149506, 105.0], [352.063995, 104.0], [369.003998, 105.0], [369.042603, 564.0], [369.08139, 548.0], [369.098206, 563.0], [369.13739, 924.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 112.0137 Da; putative annotation: N/A; putative formula: CN6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:2971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330498", "EXTRACTSCAN": "8959", "SCANS": "8959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-3960000000-bea9259b952513d13b53"}, "peaks": [[89.026802, 623.0], [96.9589, 48.0], [100.039001, 208.0], [116.052002, 382.0], [137.021393, 57.0], [142.061203, 58.0], [156.084, 122.0], [159.064301, 62.0], [167.063904, 126.0], [182.088898, 66.0], [183.085403, 99.0], [185.107101, 516.0], [229.099197, 999.0], [251.079895, 116.0], [285.123199, 41.0], [303.021606, 43.0], [341.151093, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 318.0542 Da; putative annotation: N/A; putative formula: C20H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:14253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330499", "EXTRACTSCAN": "8960", "SCANS": "8960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9820100000-11c5a445f3b9a2a2c003"}, "peaks": [[57.322201, 150.0], [59.012901, 237.0], [69.088303, 177.0], [71.013, 336.0], [82.114197, 186.0], [83.331497, 176.0], [89.023399, 999.0], [91.595596, 192.0], [101.023903, 362.0], [113.023903, 287.0], [115.7173, 193.0], [119.034203, 871.0], [157.007202, 191.0], [165.3526, 184.0], [179.055405, 304.0], [236.083206, 196.0], [249.059402, 401.0], [258.005798, 188.0], [429.122711, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 181.9133 Da; putative annotation: N/A; putative formula: C2H-2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.916000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_4_NEG_C18:scan:5380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330500", "EXTRACTSCAN": "8961", "SCANS": "8961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5590000000-af529b8e18cb538c2faf"}, "peaks": [[79.957199, 160.0], [80.965103, 285.0], [88.8293, 159.0], [108.3508, 167.0], [135.919205, 171.0], [191.847595, 143.0], [199.881302, 171.0], [212.002396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 194.0362 Da; putative annotation: N/A; putative formula: C5H10N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201904_SW_2026_neg:scan:4930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330501", "EXTRACTSCAN": "8962", "SCANS": "8962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4900000000-bd9c515819644a4d080f"}, "peaks": [[55.0182, 12.0], [59.013302, 208.0], [71.013496, 683.0], [73.029198, 241.0], [83.013702, 44.0], [85.029297, 204.0], [87.008598, 27.0], [89.0243, 75.0], [95.013802, 27.0], [97.029503, 27.0], [99.008698, 107.0], [101.024399, 679.0], [113.024399, 500.0], [118.903999, 383.0], [125.0243, 33.0], [129.019394, 15.0], [143.034805, 96.0], [159.0298, 161.0], [161.045502, 999.0], [163.049805, 11.0], [189.040405, 183.0], [225.016998, 12.0], [308.951813, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 274.0694 Da; putative annotation: N/A; putative formula: C14H15N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330502", "EXTRACTSCAN": "8963", "SCANS": "8963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7907100000-ae7f16c0899dc2fc086b"}, "peaks": [[71.012398, 196.0], [73.028, 15.0], [85.028099, 148.0], [87.007401, 207.0], [89.023003, 381.0], [95.012398, 12.0], [99.0438, 54.0], [101.023003, 218.0], [111.007401, 253.0], [113.023102, 142.0], [119.0336, 172.0], [125.023102, 25.0], [129.018005, 99.0], [131.033707, 27.0], [143.033707, 62.0], [149.044403, 16.0], [161.044403, 51.0], [179.055099, 181.0], [341.108887, 999.0], [453.125214, 18.0], [471.135498, 130.0], [485.151489, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 316.1173 Da; putative annotation: N/A; putative formula: C15H16N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:4674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330503", "EXTRACTSCAN": "8964", "SCANS": "8964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7907100000-f60ddd1d76a0fad8a926"}, "peaks": [[71.012199, 193.0], [85.027802, 27.0], [85.0644, 19.0], [87.007103, 240.0], [87.043503, 16.0], [89.022797, 402.0], [95.012497, 11.0], [96.0075, 10.0], [101.022797, 195.0], [101.029297, 11.0], [113.022797, 151.0], [113.059196, 243.0], [119.033401, 187.0], [128.033707, 31.0], [131.033295, 24.0], [139.039001, 44.0], [143.033707, 43.0], [149.044098, 12.0], [157.049301, 24.0], [161.044296, 40.0], [179.055099, 172.0], [341.109009, 999.0], [429.124512, 30.0], [455.177612, 16.0], [499.167389, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 32:1 (delta mass: 623.4107 Da; putative annotation: N/A; putative formula: C28H57N5O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1311.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:5881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330504", "EXTRACTSCAN": "8965", "SCANS": "8965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090002000-7d0326b841bddab7d38f"}, "peaks": [[76.499199, 11.0], [140.011597, 28.0], [196.037704, 20.0], [253.2173, 999.0], [254.220993, 143.0], [255.232498, 227.0], [287.078796, 12.0], [311.167389, 18.0], [452.277588, 24.0], [686.479675, 26.0], [687.481812, 50.0], [688.490784, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 26.0623 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_109:scan:3262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330505", "EXTRACTSCAN": "8966", "SCANS": "8966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0069000000-38b794488fec254fe892"}, "peaks": [[144.954102, 18.0], [170.285004, 15.0], [182.037003, 22.0], [193.073196, 44.0], [203.035797, 26.0], [205.3582, 108.0], [208.118195, 35.0], [209.196106, 22.0], [216.696793, 51.0], [221.112106, 53.0], [223.115707, 24.0], [233.278397, 41.0], [247.084396, 107.0], [249.246902, 39.0], [258.208405, 15.0], [259.192902, 32.0], [260.971588, 12.0], [263.152191, 65.0], [265.234894, 38.0], [273.2966, 93.0], [277.259186, 69.0], [279.289215, 15.0], [284.773407, 14.0], [290.274414, 16.0], [291.138214, 138.0], [292.19751, 29.0], [309.159485, 999.0], [317.126587, 19.0], [321.105591, 87.0], [325.212708, 20.0], [335.019714, 238.0], [336.03891, 35.0], [353.179688, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-monophosphate (delta mass: 79.959 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:4861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330506", "EXTRACTSCAN": "8967", "SCANS": "8967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9000000000-2da06864075f4c41646c"}, "peaks": [[78.955101, 35.0], [78.955803, 65.0], [78.956497, 115.0], [78.9571, 261.0], [78.957802, 554.0], [78.958504, 882.0], [78.959099, 999.0], [78.959801, 685.0], [78.960503, 348.0], [78.961098, 59.0], [96.967697, 17.0], [96.968597, 26.0], [96.969498, 27.0], [96.970398, 17.0], [102.054901, 17.0], [102.055901, 19.0], [146.046204, 10.0], [158.922897, 14.0], [158.924805, 20.0], [158.926697, 18.0], [158.928604, 11.0], [171.001007, 23.0], [171.003204, 51.0], [171.005295, 81.0], [171.007401, 86.0], [171.009506, 57.0], [171.011597, 28.0], [212.956497, 34.0], [212.959396, 61.0], [212.962296, 84.0], [212.965302, 69.0], [212.968201, 40.0], [212.971207, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 196.0145 Da; putative annotation: N/A; putative formula: C6H13OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:25:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330507", "EXTRACTSCAN": "8968", "SCANS": "8968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9102000000-2980231b3bfb475e8038"}, "peaks": [[50.149101, 138.0], [59.602402, 116.0], [60.740799, 116.0], [78.958099, 999.0], [88.576698, 130.0], [96.968697, 480.0], [129.842407, 120.0], [141.158295, 130.0], [186.065994, 132.0], [233.421997, 131.0], [346.057587, 508.0], [357.756592, 105.0], [461.809814, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 334.1423 Da; putative annotation: N/A; putative formula: C11H22N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096816_n:scan:987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330508", "EXTRACTSCAN": "8969", "SCANS": "8969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-9213000000-9bd06efa0b5595cb7a7e"}, "peaks": [[51.532398, 62.0], [59.012402, 966.0], [68.456596, 75.0], [71.012398, 798.0], [73.3134, 67.0], [80.259003, 78.0], [85.028, 175.0], [89.023102, 999.0], [99.043999, 87.0], [101.023201, 94.0], [113.023003, 92.0], [115.039001, 81.0], [117.2342, 95.0], [123.0802, 82.0], [138.030197, 81.0], [143.106598, 81.0], [149.044907, 123.0], [152.046005, 84.0], [157.085907, 94.0], [167.070999, 139.0], [225.114197, 129.0], [229.0867, 121.0], [288.100189, 126.0], [303.124512, 264.0], [333.135712, 710.0], [361.275787, 100.0], [384.488312, 91.0], [428.204315, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309359 Coumaroyl Hexoside (isomer of 690, 691) (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:1125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330509", "EXTRACTSCAN": "8970", "SCANS": "8970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0902000000-89c5e3ea0855df8a8822"}, "peaks": [[59.013302, 18.0], [71.013397, 26.0], [89.0242, 23.0], [117.034599, 175.0], [119.050201, 80.0], [133.065994, 15.0], [145.029602, 999.0], [161.060196, 14.0], [163.0401, 110.0], [187.0401, 28.0], [205.050507, 14.0], [265.071411, 11.0], [325.092987, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 278.2246 Da; putative annotation: 12(13)-Epoxy-9Z-octadecenoic acid; putative formula: C18H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:2783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330510", "EXTRACTSCAN": "8971", "SCANS": "8971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-7490500000-da9c4ae919b092128cf6"}, "peaks": [[54.162102, 14.0], [55.312599, 18.0], [56.285198, 17.0], [58.1399, 18.0], [58.491798, 16.0], [59.012299, 287.0], [59.014999, 30.0], [60.260101, 16.0], [62.179001, 18.0], [65.222, 16.0], [71.008904, 24.0], [71.012199, 128.0], [83.0121, 32.0], [85.028, 34.0], [88.762398, 18.0], [89.022903, 173.0], [101.023003, 191.0], [106.982597, 19.0], [113.022697, 49.0], [113.095901, 33.0], [119.033401, 127.0], [128.944107, 19.0], [174.955093, 85.0], [179.143005, 27.0], [195.137604, 32.0], [277.216797, 54.0], [279.233704, 43.0], [295.227692, 999.0], [319.230591, 28.0], [332.76651, 21.0], [457.219513, 40.0], [457.280487, 586.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 312.2245 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.458000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C3_Hilic_neg:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330511", "EXTRACTSCAN": "8972", "SCANS": "8972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0349000000-f5061441fc9e3abf32ed"}, "peaks": [[139.112396, 48.0], [157.123398, 11.0], [171.101898, 285.0], [183.136002, 20.0], [193.122192, 11.0], [197.118607, 15.0], [199.133499, 28.0], [201.114197, 38.0], [209.116806, 13.0], [211.133301, 232.0], [229.144501, 149.0], [293.212097, 123.0], [297.246399, 11.0], [311.223114, 147.0], [313.237701, 28.0], [327.221893, 27.0], [329.232208, 999.0], [343.213501, 18.0], [345.230713, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 134.0578 Da; putative annotation: D-(+)-Arabitol; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43LM_BESC-388-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run53:scan:4734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330512", "EXTRACTSCAN": "8973", "SCANS": "8973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4906000000-1cae2c8f8b4d3ff9718d"}, "peaks": [[59.013199, 118.0], [71.013397, 138.0], [72.992699, 19.0], [87.008499, 26.0], [89.024101, 428.0], [101.0243, 188.0], [103.5084, 13.0], [109.317001, 13.0], [113.024498, 127.0], [119.034897, 248.0], [127.378899, 14.0], [131.034698, 34.0], [131.071701, 14.0], [143.035004, 44.0], [149.045593, 34.0], [151.061203, 252.0], [161.045303, 59.0], [179.056198, 290.0], [179.988297, 18.0], [187.770798, 13.0], [203.147995, 17.0], [221.030807, 15.0], [222.926895, 18.0], [313.114105, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 342.1471 Da; putative annotation: Massbank:PR307938 Lariciresinol; putative formula: C20H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E10:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330513", "EXTRACTSCAN": "8974", "SCANS": "8974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3209000000-797280bfe781e97992e2"}, "peaks": [[59.013199, 286.0], [71.013397, 174.0], [89.0242, 260.0], [91.292, 28.0], [101.024399, 136.0], [108.0215, 31.0], [113.024696, 81.0], [119.035202, 72.0], [123.045197, 176.0], [143.739304, 28.0], [155.103394, 29.0], [175.076797, 63.0], [233.656403, 31.0], [269.082214, 67.0], [299.093201, 54.0], [311.092896, 90.0], [313.145386, 110.0], [314.116089, 209.0], [326.116486, 176.0], [329.139801, 999.0], [333.874298, 28.0], [341.104614, 49.0], [341.140411, 322.0], [345.135712, 40.0], [356.822113, 29.0], [357.134186, 30.0], [359.150299, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 356.1256 Da; putative annotation: (-)-Hydroxymatairesinol; putative formula: C20H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34RM_BESC-351-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run862:scan:1115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330514", "EXTRACTSCAN": "8975", "SCANS": "8975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cg0-4935000000-ac52f5ef22752531133f"}, "peaks": [[58.005402, 29.0], [59.013199, 228.0], [59.016102, 15.0], [71.013397, 306.0], [72.992599, 34.0], [73.029297, 12.0], [85.029198, 21.0], [87.008499, 43.0], [89.0242, 716.0], [92.065399, 13.0], [95.013702, 21.0], [101.024399, 217.0], [108.021797, 31.0], [109.029503, 37.0], [110.975998, 11.0], [113.024498, 205.0], [119.035004, 324.0], [123.045403, 91.0], [131.035294, 39.0], [131.931702, 11.0], [143.034897, 89.0], [143.120193, 10.0], [145.0298, 20.0], [149.045303, 37.0], [155.869293, 11.0], [159.045197, 21.0], [160.052994, 322.0], [161.045593, 143.0], [173.061203, 29.0], [175.076294, 100.0], [179.056198, 861.0], [204.042694, 112.0], [217.050095, 36.0], [219.066299, 511.0], [231.066299, 28.0], [281.081787, 48.0], [295.098114, 21.0], [296.105286, 148.0], [311.129089, 534.0], [341.97641, 10.0], [355.118713, 999.0], [475.159302, 15.0], [535.32312, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 406.2206 Da; putative annotation: (2R,3R,4S,5S,6R)-2-Octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C19H34O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330515", "EXTRACTSCAN": "8976", "SCANS": "8976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-4900000000-d68995763872810e445c"}, "peaks": [[56.893501, 27.0], [58.004601, 51.0], [59.012501, 434.0], [69.250397, 37.0], [71.012299, 164.0], [73.028, 79.0], [85.028099, 67.0], [89.023102, 370.0], [101.023201, 185.0], [103.038803, 364.0], [119.0336, 152.0], [127.038696, 37.0], [145.049393, 100.0], [163.060104, 999.0], [177.964294, 28.0], [179.055405, 146.0], [197.154099, 343.0], [238.429199, 30.0], [359.207214, 134.0], [484.093597, 29.0], [523.277588, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 302.2089 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F9_714:scan:1641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330516", "EXTRACTSCAN": "8977", "SCANS": "8977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q39-9411200000-da55edadebd214d35498"}, "peaks": [[51.460602, 158.0], [57.312599, 201.0], [59.0131, 999.0], [65.775398, 176.0], [71.013199, 666.0], [73.028999, 225.0], [78.654602, 207.0], [89.024002, 593.0], [101.024399, 732.0], [113.024597, 314.0], [119.0354, 294.0], [167.680405, 201.0], [179.056198, 235.0], [203.115997, 203.0], [260.248901, 211.0], [319.214111, 452.0], [430.064789, 244.0], [481.266113, 754.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 298.1566 Da; putative annotation: N/A; putative formula: C19H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096959_n:scan:1147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330517", "EXTRACTSCAN": "8978", "SCANS": "8978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9403100000-08c1d6714ce222a6b280"}, "peaks": [[51.782799, 37.0], [55.017601, 39.0], [57.033001, 175.0], [57.0854, 35.0], [58.306999, 38.0], [59.012402, 765.0], [60.679401, 36.0], [62.067501, 33.0], [65.979698, 35.0], [68.785698, 38.0], [71.012398, 389.0], [72.991501, 53.0], [73.027802, 50.0], [75.007301, 49.0], [83.012497, 54.0], [85.027901, 79.0], [89.022903, 388.0], [96.958504, 37.0], [99.0439, 222.0], [101.023003, 437.0], [113.023003, 147.0], [119.033501, 185.0], [125.0233, 63.0], [143.106201, 46.0], [147.079895, 60.0], [149.059799, 141.0], [156.344604, 42.0], [165.055603, 58.0], [187.096207, 39.0], [247.091293, 54.0], [265.105804, 59.0], [297.150696, 100.0], [315.160309, 999.0], [477.213013, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 256.0585 Da; putative annotation: N/A; putative formula: C6H9N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098424_n:scan:737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330518", "EXTRACTSCAN": "8979", "SCANS": "8979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7k-1932000000-52a2d46c608911aa16f8"}, "peaks": [[59.012299, 59.0], [63.238098, 27.0], [64.259598, 28.0], [74.642403, 35.0], [76.689102, 32.0], [77.150002, 30.0], [77.348099, 32.0], [89.022903, 71.0], [90.400497, 34.0], [97.492897, 28.0], [123.043999, 53.0], [131.070099, 180.0], [133.391403, 34.0], [137.023102, 51.0], [138.031296, 42.0], [153.054504, 392.0], [165.018494, 204.0], [166.026199, 67.0], [174.955505, 84.0], [179.034393, 142.0], [180.042007, 418.0], [181.049606, 75.0], [182.021698, 39.0], [191.035004, 37.0], [194.058304, 83.0], [195.065506, 999.0], [197.044403, 73.0], [207.063507, 35.0], [210.052994, 154.0], [218.214401, 35.0], [223.5065, 34.0], [225.040298, 99.0], [225.075897, 457.0], [228.792206, 37.0], [245.080795, 40.0], [283.042297, 36.0], [289.071594, 315.0], [301.072998, 180.0], [315.041199, 90.0], [316.095001, 225.0], [331.119385, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 234.0895 Da; putative annotation: N/A; putative formula: C8H11N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_64_Top10_NEG:scan:3705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330519", "EXTRACTSCAN": "8980", "SCANS": "8980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-4cfb9dd2c41e0166e2dd"}, "peaks": [[71.012901, 26.0], [71.013496, 33.0], [71.014, 28.0], [72.991997, 25.0], [72.992599, 34.0], [72.993202, 35.0], [72.993797, 26.0], [73.959702, 16.0], [75.004501, 18.0], [75.005096, 17.0], [75.005997, 26.0], [75.006599, 54.0], [75.007202, 153.0], [75.007797, 297.0], [75.0084, 445.0], [75.009102, 424.0], [75.009697, 262.0], [75.0103, 111.0], [75.010902, 16.0], [129.018295, 19.0], [129.019699, 23.0], [129.021103, 20.0], [136.8396, 16.0], [136.841095, 18.0], [136.842697, 16.0], [147.029205, 19.0], [147.030899, 19.0], [153.267197, 17.0], [153.268997, 16.0], [165.030304, 21.0], [165.032303, 37.0], [165.034302, 118.0], [165.036301, 380.0], [165.0383, 703.0], [165.040405, 999.0], [165.042404, 870.0], [165.044403, 528.0], [165.046402, 212.0], [165.048401, 50.0], [165.056305, 19.0], [206.547501, 16.0], [206.550293, 18.0], [206.553101, 17.0], [220.906403, 16.0], [220.9095, 24.0], [220.912704, 24.0], [220.915802, 17.0], [292.894592, 17.0], [292.899414, 22.0], [292.904114, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 193.7868 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.832000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2040_neg:scan:4929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330520", "EXTRACTSCAN": "8981", "SCANS": "8981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4900000000-89984c40aaa86cea75c6"}, "peaks": [[55.018299, 11.0], [59.013302, 209.0], [71.013496, 662.0], [73.029198, 228.0], [83.013702, 38.0], [85.029297, 183.0], [87.008598, 25.0], [89.0243, 70.0], [95.013802, 25.0], [97.029404, 29.0], [99.008698, 92.0], [101.0243, 651.0], [113.0243, 484.0], [118.903999, 352.0], [125.0242, 27.0], [129.019196, 13.0], [143.034897, 89.0], [159.0298, 169.0], [161.045395, 999.0], [189.040298, 183.0], [225.016693, 10.0], [308.951813, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELATONIN (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P5B:scan:352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330521", "EXTRACTSCAN": "8982", "SCANS": "8982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0390000000-8af89faed1ebb524dfb3"}, "peaks": [[144.045197, 428.0], [145.052902, 205.0], [173.463303, 13.0], [216.090195, 839.0], [231.113693, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 694.257 Da; putative annotation: N/A; putative formula: C29H34N12O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_12RF6327_NEG:scan:847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330522", "EXTRACTSCAN": "8983", "SCANS": "8983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000010-3725bb99247d1a29b975"}, "peaks": [[134.036102, 138.0], [149.059998, 46.0], [164.0466, 12.0], [175.038895, 82.0], [178.026306, 27.0], [181.050293, 17.0], [193.049805, 999.0], [205.050705, 10.0], [223.060699, 96.0], [399.1474, 16.0], [417.154694, 41.0], [693.242798, 19.0], [887.298096, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 414.1888 Da; putative annotation: N/A; putative formula: C20H30O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:9713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330523", "EXTRACTSCAN": "8984", "SCANS": "8984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001d-6900000000-2aa0a39de5f3e82232c0"}, "peaks": [[59.013199, 263.0], [59.659599, 75.0], [59.664001, 82.0], [60.534401, 66.0], [64.325401, 77.0], [71.013298, 231.0], [79.904198, 79.0], [89.023903, 999.0], [90.162804, 97.0], [90.249901, 80.0], [91.913696, 219.0], [95.284302, 103.0], [101.024399, 293.0], [102.112297, 82.0], [112.985703, 115.0], [113.024399, 135.0], [114.784698, 85.0], [115.9207, 240.0], [116.821098, 95.0], [122.331802, 93.0], [125.024498, 106.0], [130.944397, 152.0], [131.034805, 518.0], [135.128799, 84.0], [149.045303, 657.0], [161.102905, 101.0], [169.014496, 155.0], [191.056305, 306.0], [291.97229, 83.0], [350.1091, 95.0], [394.8685, 103.0], [442.493988, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 378.116 Da; putative annotation: N/A; putative formula: C28H14N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330524", "EXTRACTSCAN": "8985", "SCANS": "8985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l9-8930000000-2df177482cc550543532"}, "peaks": [[59.012798, 325.0], [61.688202, 181.0], [71.012802, 999.0], [71.5914, 197.0], [85.028397, 309.0], [87.0075, 236.0], [89.023201, 724.0], [101.023003, 471.0], [101.715698, 239.0], [113.023499, 859.0], [128.034302, 562.0], [131.033707, 996.0], [214.201599, 189.0], [215.055893, 207.0], [220.182907, 176.0], [221.491104, 295.0], [263.077209, 483.0], [497.230591, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 557.1745 Da; putative annotation: N/A; putative formula: C24H31NO14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330525", "EXTRACTSCAN": "8986", "SCANS": "8986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0far-5923000000-accde5c041868fe21db9"}, "peaks": [[59.012901, 323.0], [71.012901, 472.0], [73.490898, 332.0], [85.028198, 440.0], [89.0233, 541.0], [101.0233, 706.0], [113.0233, 572.0], [128.034393, 999.0], [131.034302, 978.0], [152.200897, 284.0], [240.589096, 357.0], [267.875092, 313.0], [284.973694, 300.0], [306.205688, 658.0], [364.134186, 360.0], [382.358398, 382.0], [495.1763, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 426.1382 Da; putative annotation: N/A; putative formula: C17H30O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330526", "EXTRACTSCAN": "8987", "SCANS": "8987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5709000000-21ad68e21298e7da3452"}, "peaks": [[59.012901, 159.0], [61.246899, 92.0], [61.367401, 77.0], [71.013, 94.0], [79.966599, 78.0], [89.0233, 312.0], [101.023499, 189.0], [113.0233, 222.0], [128.034103, 233.0], [131.033798, 285.0], [149.045105, 106.0], [169.970901, 88.0], [317.146698, 999.0], [337.423492, 98.0], [395.11911, 113.0], [397.752899, 80.0], [575.17627, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lamiidoside (delta mass: 1136.3469 Da; putative annotation: N/A; putative formula: C66H56O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1703.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_RE7_01_8283:scan:336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330527", "EXTRACTSCAN": "8988", "SCANS": "8988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920070000-8a1e24679ac1aeb5b956"}, "peaks": [[101.022202, 27.0], [113.024902, 14.0], [117.036499, 14.0], [118.042099, 13.0], [119.050301, 69.0], [139.040405, 20.0], [145.029297, 481.0], [146.030899, 55.0], [161.055496, 16.0], [163.039795, 530.0], [164.044907, 41.0], [169.048798, 23.0], [179.076202, 11.0], [181.048096, 19.0], [193.050903, 11.0], [195.061707, 14.0], [197.048294, 20.0], [199.041504, 12.0], [205.045593, 16.0], [219.069794, 17.0], [223.060303, 191.0], [228.040497, 12.0], [241.072998, 133.0], [242.090302, 19.0], [285.082794, 13.0], [303.091095, 20.0], [325.100006, 15.0], [387.107513, 77.0], [388.102112, 13.0], [472.073486, 11.0], [567.172913, 999.0], [568.172485, 143.0], [569.15863, 13.0], [633.20929, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-O-Acetyl-3'-O-(4-hydroxy-2-methoxy-6-methylbenzoyl)uridine (delta mass: 900.2464 Da; putative annotation: N/A; putative formula: C56H28N12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1349.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8295:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330528", "EXTRACTSCAN": "8989", "SCANS": "8989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0812900000-662bfd37fc081ecbb0e0"}, "peaks": [[110.025597, 23.0], [111.019302, 509.0], [112.023102, 18.0], [122.037003, 21.0], [137.059494, 125.0], [138.057404, 15.0], [152.034302, 93.0], [153.030899, 16.0], [154.050705, 18.0], [163.0401, 12.0], [164.036499, 11.0], [170.043503, 11.0], [181.049896, 345.0], [182.046799, 91.0], [194.045395, 61.0], [200.056107, 68.0], [224.056305, 13.0], [225.050507, 53.0], [242.067001, 25.0], [243.062393, 48.0], [253.071396, 21.0], [337.092285, 11.0], [346.091492, 105.0], [347.101013, 12.0], [364.100708, 10.0], [389.098785, 160.0], [390.104889, 18.0], [406.114288, 187.0], [407.113586, 36.0], [449.120392, 999.0], [450.124512, 158.0], [451.128204, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 167.0356 Da; putative annotation: N/A; putative formula: C5H6N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:3984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330529", "EXTRACTSCAN": "8990", "SCANS": "8990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-4900000000-8c2dde8dea8497a32b0c"}, "peaks": [[58.0056, 98.0], [58.005798, 95.0], [59.013, 233.0], [59.013199, 425.0], [59.013401, 591.0], [59.013599, 494.0], [59.013901, 290.0], [59.014099, 98.0], [71.012901, 103.0], [71.013199, 238.0], [71.013496, 380.0], [71.013802, 383.0], [71.014099, 237.0], [71.014397, 100.0], [72.992599, 128.0], [72.992897, 153.0], [72.993202, 126.0], [87.145897, 83.0], [89.023903, 137.0], [89.0243, 303.0], [89.024696, 309.0], [89.025101, 195.0], [89.025497, 86.0], [100.038902, 87.0], [100.039299, 325.0], [100.039803, 641.0], [100.040298, 957.0], [100.040802, 891.0], [100.041199, 553.0], [100.041702, 245.0], [101.022903, 108.0], [101.023399, 362.0], [101.023804, 643.0], [101.0243, 873.0], [101.024803, 708.0], [101.025299, 415.0], [101.025803, 145.0], [111.136902, 78.0], [111.137398, 81.0], [119.033203, 130.0], [119.033798, 430.0], [119.034401, 755.0], [119.035004, 999.0], [119.035599, 789.0], [119.036201, 461.0], [119.036797, 149.0], [227.5009, 76.0], [230.572693, 77.0], [255.348099, 83.0], [255.350006, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 523.8137 Da; putative annotation: N/A; putative formula: C10H4O15S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.859000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330530", "EXTRACTSCAN": "8991", "SCANS": "8991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-f61dc425fc626f952876"}, "peaks": [[59.012199, 15.0], [71.011902, 31.0], [73.026199, 49.0], [83.012703, 11.0], [89.021896, 75.0], [97.026802, 43.0], [98.031601, 12.0], [101.022102, 179.0], [102.024597, 24.0], [103.026398, 10.0], [113.020599, 30.0], [115.039001, 17.0], [119.032898, 26.0], [143.032303, 111.0], [144.035797, 24.0], [145.037704, 10.0], [161.044601, 999.0], [162.048492, 201.0], [163.050095, 102.0], [179.055099, 364.0], [180.060699, 71.0], [181.059692, 59.0], [263.074707, 51.0], [264.078613, 28.0], [265.079803, 25.0], [281.084106, 11.0], [333.059509, 22.0], [341.107208, 33.0], [342.107208, 21.0], [343.116486, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 362.1285 Da; putative annotation: N/A; putative formula: C9H22N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:10010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330531", "EXTRACTSCAN": "8992", "SCANS": "8992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-8904000000-be826bb66fa92e8b7c82"}, "peaks": [[56.002102, 66.0], [56.573002, 80.0], [57.7967, 66.0], [59.0131, 247.0], [59.145802, 78.0], [60.2159, 64.0], [61.9828, 85.0], [63.837399, 79.0], [66.246696, 71.0], [71.013199, 330.0], [77.6353, 88.0], [83.049797, 320.0], [85.660698, 84.0], [89.024101, 779.0], [91.912201, 122.0], [91.914803, 96.0], [101.0242, 233.0], [113.024597, 133.0], [123.203598, 79.0], [125.024498, 134.0], [127.005501, 88.0], [127.0289, 92.0], [131.034805, 390.0], [149.045593, 386.0], [169.014297, 291.0], [189.091904, 797.0], [190.095703, 128.0], [191.056305, 149.0], [203.107895, 122.0], [232.394302, 85.0], [295.289795, 104.0], [307.883209, 100.0], [325.144501, 999.0], [326.14801, 226.0], [381.987488, 86.0], [430.190887, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYRAMINE (delta mass: 79.8076 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.895000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_42NEG:scan:2386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330532", "EXTRACTSCAN": "8993", "SCANS": "8993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2930000000-80ac27aca7231da006b9"}, "peaks": [[51.5327, 37.0], [61.9884, 230.0], [74.0989, 40.0], [79.957497, 286.0], [87.379601, 38.0], [103.8918, 39.0], [107.139198, 40.0], [111.468002, 46.0], [116.002403, 45.0], [121.029602, 162.0], [151.064499, 999.0], [166.087906, 591.0], [168.957108, 43.0], [173.473297, 122.0], [180.481201, 40.0], [199.902802, 473.0], [220.047699, 40.0], [232.650208, 44.0], [245.895905, 335.0], [246.045593, 559.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 463.4358 Da; putative annotation: N/A; putative formula: C26H53N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.492000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:LIpid_std_195_206_mix1_CE20_Neg:scan:5587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330533", "EXTRACTSCAN": "8994", "SCANS": "8994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kul-6900203000-db721247813e6c5aa845"}, "peaks": [[54.294601, 25.0], [59.0126, 509.0], [61.1231, 26.0], [71.012604, 404.0], [87.007599, 30.0], [89.0233, 999.0], [89.028702, 38.0], [101.023399, 773.0], [113.023499, 303.0], [119.033897, 630.0], [123.695297, 30.0], [125.023804, 32.0], [131.034195, 72.0], [143.034302, 171.0], [149.044907, 53.0], [161.044907, 178.0], [179.055298, 389.0], [199.169693, 60.0], [229.452103, 31.0], [273.629913, 29.0], [280.010803, 35.0], [300.901306, 33.0], [333.540802, 40.0], [480.441101, 625.0], [642.494324, 996.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:2438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330534", "EXTRACTSCAN": "8995", "SCANS": "8995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-1900000000-9a7dfc8f3de2b7d45490"}, "peaks": [[59.012501, 494.0], [72.991798, 15.0], [80.049103, 10.0], [107.049103, 32.0], [109.028297, 10.0], [109.039497, 18.0], [109.064499, 21.0], [110.059799, 13.0], [121.064499, 21.0], [122.035896, 13.0], [123.044098, 357.0], [123.0532, 12.0], [123.080399, 75.0], [125.0233, 10.0], [133.064804, 71.0], [134.036697, 22.0], [135.0439, 218.0], [135.055099, 53.0], [136.051498, 11.0], [137.059998, 10.0], [139.050095, 15.0], [149.059906, 42.0], [151.039307, 10.0], [151.0755, 514.0], [151.085999, 11.0], [153.065994, 40.0], [165.054398, 13.0], [177.054596, 18.0], [195.027802, 13.0], [195.065598, 999.0], [195.080597, 12.0], [195.113205, 11.0], [221.044403, 16.0], [239.054306, 143.0], [239.095901, 27.0], [239.101395, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 340.1521 Da; putative annotation: N/A; putative formula: C17H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330535", "EXTRACTSCAN": "8996", "SCANS": "8996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9540200000-945ecb26cf51250b3736"}, "peaks": [[57.033401, 111.0], [58.004299, 81.0], [59.012501, 999.0], [69.519302, 143.0], [69.523201, 458.0], [71.012398, 946.0], [79.956497, 94.0], [81.654602, 86.0], [85.028099, 135.0], [89.023102, 598.0], [95.376297, 76.0], [96.7799, 208.0], [101.023201, 205.0], [110.193398, 82.0], [113.023102, 156.0], [116.926804, 211.0], [125.022903, 211.0], [127.049599, 125.0], [129.3918, 84.0], [131.0336, 191.0], [146.832794, 78.0], [149.044296, 364.0], [149.095596, 616.0], [162.9767, 91.0], [165.091293, 108.0], [233.064804, 87.0], [270.467194, 79.0], [270.505188, 87.0], [270.988495, 129.0], [293.088806, 801.0], [299.991699, 740.0], [370.108185, 84.0], [443.192413, 210.0], [445.210693, 148.0], [489.067688, 285.0], [489.172211, 133.0], [489.320892, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Quinoxalinedione, 6-chloro-1,4-dihydro- (delta mass: 15.0259 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_BQ_CY:scan:1380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330536", "EXTRACTSCAN": "8997", "SCANS": "8997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-a6a7b598f13d77f95e4d"}, "peaks": [[152.988205, 35.0], [165.995895, 22.0], [167.003799, 14.0], [168.011703, 24.0], [176.034897, 11.0], [194.998901, 999.0], [210.022507, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 284.1777 Da; putative annotation: N/A; putative formula: C19H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:8827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330537", "EXTRACTSCAN": "8998", "SCANS": "8998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5910100000-06dda36ad2974470b141"}, "peaks": [[42.522701, 36.0], [57.315701, 47.0], [59.013802, 316.0], [71.014297, 102.0], [72.993202, 290.0], [73.0298, 85.0], [85.029999, 154.0], [89.024002, 90.0], [101.024597, 93.0], [103.004097, 156.0], [107.557098, 36.0], [113.024597, 361.0], [131.035507, 125.0], [193.035706, 999.0], [193.058395, 44.0], [199.266602, 42.0], [207.665604, 41.0], [227.503098, 36.0], [240.731293, 45.0], [278.822906, 46.0], [288.929413, 51.0], [476.985107, 57.0], [477.233002, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 310.1775 Da; putative annotation: N/A; putative formula: C11H27N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_25:scan:4260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330538", "EXTRACTSCAN": "8999", "SCANS": "8999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g1-4944300000-a19ea5115ccde0d7c671"}, "peaks": [[53.910599, 23.0], [57.0336, 17.0], [59.012699, 154.0], [68.994698, 80.0], [71.012901, 94.0], [72.992104, 18.0], [75.007797, 92.0], [85.028397, 333.0], [87.007202, 73.0], [88.038902, 31.0], [89.023201, 47.0], [95.012802, 114.0], [99.007797, 145.0], [103.002296, 67.0], [106.980003, 15.0], [111.007797, 111.0], [112.984596, 370.0], [113.002502, 18.0], [113.023399, 999.0], [113.0476, 16.0], [114.026497, 23.0], [114.054199, 23.0], [115.002296, 46.0], [117.0186, 99.0], [117.026604, 23.0], [119.999901, 15.0], [124.0065, 34.0], [129.018097, 71.0], [137.985001, 20.0], [157.012894, 30.0], [162.022293, 17.0], [175.007507, 20.0], [175.023895, 374.0], [185.091293, 36.0], [204.342102, 17.0], [247.169998, 262.0], [248.173004, 28.0], [249.149399, 639.0], [249.179596, 22.0], [250.1521, 46.0], [291.160309, 136.0], [309.170502, 915.0], [310.174194, 86.0], [323.1586, 18.0], [336.116913, 30.0], [355.167908, 51.0], [371.226807, 36.0], [423.202911, 17.0], [467.190796, 28.0], [485.201996, 864.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 118.0629 Da; putative annotation: N/A; putative formula: C5H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A7_571:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330539", "EXTRACTSCAN": "9000", "SCANS": "9000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-f6dc72e93343a3d84b89"}, "peaks": [[57.0336, 49.0], [59.012901, 54.0], [71.0131, 58.0], [71.0495, 231.0], [73.028801, 22.0], [73.065201, 19.0], [81.034103, 12.0], [89.023903, 35.0], [99.0448, 84.0], [101.024101, 39.0], [115.039902, 27.0], [117.055603, 999.0], [119.034698, 12.0], [181.071701, 449.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:4821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330540", "EXTRACTSCAN": "9001", "SCANS": "9001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-3900000000-066d6f3254cdb2a2996e"}, "peaks": [[57.033901, 13.0], [59.0131, 19.0], [68.997597, 21.0], [69.033997, 23.0], [71.013298, 147.0], [73.029099, 23.0], [79.018501, 12.0], [81.034302, 17.0], [83.013496, 17.0], [85.029198, 232.0], [89.023804, 11.0], [95.013802, 200.0], [99.009102, 31.0], [101.0243, 55.0], [108.014198, 13.0], [108.021698, 322.0], [109.029404, 342.0], [113.024498, 47.0], [123.008698, 153.0], [153.019302, 999.0], [161.046097, 28.0], [315.072388, 78.0], [315.1185, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 130.0634 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097017_n:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330541", "EXTRACTSCAN": "9002", "SCANS": "9002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1901300000-b6779a277237cf894af3"}, "peaks": [[59.012402, 68.0], [59.014702, 14.0], [60.055599, 12.0], [63.605499, 13.0], [66.174698, 11.0], [67.477501, 14.0], [71.012398, 118.0], [73.028, 25.0], [83.048599, 14.0], [85.027802, 48.0], [87.043503, 13.0], [89.022903, 57.0], [95.012398, 17.0], [97.027901, 15.0], [99.0075, 16.0], [100.907501, 13.0], [101.022903, 85.0], [103.038696, 259.0], [108.020103, 139.0], [109.028099, 378.0], [109.292702, 13.0], [111.0438, 17.0], [112.547997, 14.0], [113.023003, 55.0], [115.038498, 17.0], [121.028198, 15.0], [125.023003, 36.0], [137.023605, 20.0], [137.058594, 17.0], [139.038605, 15.0], [139.057495, 14.0], [147.064804, 60.0], [151.038803, 48.0], [152.0103, 999.0], [153.018097, 727.0], [163.039001, 36.0], [165.018005, 55.0], [189.931, 13.0], [190.202698, 17.0], [207.029602, 18.0], [225.039398, 22.0], [265.106201, 28.0], [289.070801, 19.0], [297.06131, 112.0], [315.072388, 377.0], [327.034088, 18.0], [401.10849, 159.0], [444.193909, 26.0], [445.135193, 815.0], [445.190796, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 159.0693 Da; putative annotation: N/A; putative formula: C3H9N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_16_st2a_FR_0h_5ul_ddms2:scan:3184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330542", "EXTRACTSCAN": "9003", "SCANS": "9003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-3941000000-566bdac1fdea658b0da5"}, "peaks": [[51.265999, 62.0], [53.004799, 63.0], [54.373402, 64.0], [54.9995, 67.0], [55.8708, 68.0], [59.012798, 69.0], [59.510899, 59.0], [62.661098, 76.0], [74.023804, 99.0], [74.543503, 65.0], [86.023697, 99.0], [87.055496, 107.0], [87.598701, 73.0], [87.942703, 65.0], [97.769096, 81.0], [99.055397, 189.0], [112.111298, 70.0], [125.9664, 67.0], [128.034393, 787.0], [129.546494, 60.0], [141.067093, 65.0], [143.045395, 999.0], [143.0728, 77.0], [143.094803, 64.0], [158.889999, 78.0], [160.006699, 251.0], [166.098007, 102.0], [167.045303, 108.0], [177.033401, 135.0], [179.045593, 211.0], [187.410995, 71.0], [198.479294, 73.0], [200.558701, 73.0], [204.818695, 84.0], [206.679901, 67.0], [206.877594, 68.0], [210.088303, 109.0], [222.129303, 95.0], [226.556, 75.0], [236.745499, 79.0], [254.078201, 307.0], [255.525497, 73.0], [257.191315, 76.0], [272.089508, 235.0], [274.127197, 68.0], [297.299713, 67.0], [306.076813, 230.0], [315.782501, 80.0], [322.975891, 74.0], [428.829193, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 444.1503 Da; putative annotation: N/A; putative formula: C28H21N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330543", "EXTRACTSCAN": "9004", "SCANS": "9004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-6902130000-eec67b9aeb8a4509374e"}, "peaks": [[59.013699, 441.0], [70.739502, 85.0], [71.014, 244.0], [72.5364, 78.0], [73.029503, 82.0], [87.008797, 101.0], [89.024597, 579.0], [92.502701, 82.0], [101.024498, 466.0], [109.308899, 107.0], [112.985497, 146.0], [113.024498, 195.0], [116.928497, 270.0], [119.034798, 109.0], [121.837799, 85.0], [143.035294, 133.0], [146.366394, 97.0], [153.998398, 84.0], [161.045807, 98.0], [176.559998, 78.0], [179.056503, 314.0], [197.184296, 118.0], [208.383606, 86.0], [221.066895, 122.0], [304.121185, 248.0], [304.142395, 180.0], [360.019989, 99.0], [397.135101, 124.0], [404.845215, 111.0], [410.047607, 86.0], [422.371796, 88.0], [577.199829, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381038-01_C28H35NO8_2-[1-Hydroxy-1,4-dimethyl-4-(4-methyl-3-penten-1-yl)-7-oxo-2,3,3a,4,7,9,10a,10b-octahydro-5,10-dioxa-8-azadicyclopenta[b,def]phenanthren-8(1H)-yl]pentanedioic acid (delta mass: 513.2308 Da; putative annotation: N/A; putative formula: C28H39N3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_RC10_01_8273:scan:483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330544", "EXTRACTSCAN": "9005", "SCANS": "9005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0122690000-20327e0dd4bd76b65234"}, "peaks": [[176.035706, 77.0], [186.021393, 15.0], [187.028107, 14.0], [188.035004, 34.0], [202.052704, 19.0], [204.068405, 11.0], [206.079193, 12.0], [218.082397, 53.0], [230.081802, 15.0], [244.062897, 79.0], [245.068497, 33.0], [250.072006, 14.0], [256.060089, 14.0], [262.072601, 46.0], [274.07901, 11.0], [312.158691, 10.0], [338.696899, 10.0], [380.191498, 11.0], [382.202789, 209.0], [383.204193, 23.0], [408.217102, 34.0], [424.248688, 24.0], [450.229706, 255.0], [451.231415, 35.0], [468.240204, 339.0], [469.2453, 33.0], [473.24411, 12.0], [494.2211, 37.0], [512.229675, 999.0], [513.233704, 145.0], [647.383911, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pumiloside (delta mass: 512.1993 Da; putative annotation: N/A; putative formula: C20H24N12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1023.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_GG5_01_8440:scan:294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330545", "EXTRACTSCAN": "9006", "SCANS": "9006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0470090000-43b02ce9d934034948cc"}, "peaks": [[138.059494, 12.0], [160.039093, 22.0], [183.054398, 507.0], [197.068604, 17.0], [249.187393, 12.0], [255.6828, 13.0], [279.075989, 919.0], [280.074585, 53.0], [331.10849, 75.0], [332.113312, 13.0], [349.118805, 16.0], [511.172913, 999.0], [512.177124, 187.0], [513.172485, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 117.0581 Da; putative annotation: N/A; putative formula: C8H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_06:scan:3669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330546", "EXTRACTSCAN": "9007", "SCANS": "9007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0941000000-69b55091f0a6784123a8"}, "peaks": [[67.7285, 25.0], [79.9561, 14.0], [116.0495, 999.0], [129.057098, 15.0], [130.065308, 84.0], [161.047195, 18.0], [257.108398, 33.0], [259.124207, 511.0], [302.635712, 34.0], [303.113312, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 810.2686 Da; putative annotation: N/A; putative formula: C49H38N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B2:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330547", "EXTRACTSCAN": "9008", "SCANS": "9008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w9c-7900000000-2c83737db7adfdf855a0"}, "peaks": [[59.014099, 313.0], [71.014297, 361.0], [72.993301, 437.0], [73.0298, 207.0], [78.959396, 100.0], [79.615799, 85.0], [80.597099, 84.0], [82.043098, 78.0], [83.014297, 153.0], [85.029701, 393.0], [87.009201, 332.0], [89.024902, 337.0], [97.029701, 146.0], [99.009201, 147.0], [100.041199, 133.0], [101.024902, 427.0], [103.004204, 171.0], [112.041298, 91.0], [113.025002, 999.0], [125.025398, 379.0], [126.021202, 87.0], [126.056801, 102.0], [128.036301, 99.0], [129.020096, 102.0], [131.036194, 194.0], [142.052597, 126.0], [143.035507, 209.0], [154.052002, 175.0], [161.047394, 195.0], [175.025497, 141.0], [179.057007, 126.0], [193.036301, 793.0], [202.073105, 82.0], [221.069305, 91.0], [262.093597, 114.0], [265.057495, 206.0], [319.06601, 97.0], [337.077606, 165.0], [517.140076, 146.0], [841.254028, 318.0], [1003.295288, 776.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 206.9851 Da; putative annotation: N/A; putative formula: C6HN5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:5751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330548", "EXTRACTSCAN": "9009", "SCANS": "9009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3934000000-7fb2bdffdc44c2082efa"}, "peaks": [[52.266998, 20.0], [59.012402, 149.0], [71.012199, 57.0], [75.007103, 57.0], [78.956802, 26.0], [85.027901, 274.0], [89.022499, 22.0], [92.926399, 35.0], [94.923203, 24.0], [95.0121, 91.0], [99.007202, 99.0], [99.192101, 27.0], [100.906097, 23.0], [103.0019, 88.0], [104.3209, 27.0], [110.939102, 161.0], [112.936302, 93.0], [113.022697, 999.0], [114.0261, 109.0], [114.053802, 34.0], [115.001999, 135.0], [117.017197, 47.0], [129.018494, 25.0], [134.035995, 23.0], [134.045593, 262.0], [136.005905, 29.0], [140.004898, 21.0], [143.993805, 22.0], [162.076401, 34.0], [170.895096, 21.0], [175.023102, 348.0], [176.026199, 73.0], [206.066406, 231.0], [217.001205, 85.0], [218.005493, 131.0], [220.875198, 48.0], [286.970215, 235.0], [287.974915, 97.0], [288.967987, 219.0], [302.013489, 27.0], [313.067596, 30.0], [322.948212, 166.0], [323.951691, 174.0], [324.94519, 561.0], [381.908386, 86.0], [382.098602, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Asp (delta mass: 119.9592 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2B2-11122018-3:scan:246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330549", "EXTRACTSCAN": "9010", "SCANS": "9010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1790000000-6701f3a6026804d44875"}, "peaks": [[72.045403, 31.0], [80.163101, 31.0], [81.406502, 31.0], [85.043198, 61.0], [86.013199, 31.0], [88.035896, 95.0], [96.971298, 31.0], [99.087303, 31.0], [113.071098, 377.0], [113.712997, 31.0], [114.051903, 126.0], [114.487999, 31.0], [115.008202, 95.0], [115.535698, 31.0], [116.429604, 31.0], [118.874901, 31.0], [139.090698, 31.0], [141.107498, 31.0], [145.937393, 31.0], [151.972397, 31.0], [152.990494, 31.0], [153.250702, 31.0], [161.163696, 31.0], [167.080902, 31.0], [170.947693, 31.0], [185.090103, 282.0], [186.088196, 31.0], [186.643204, 31.0], [188.026596, 31.0], [211.079697, 159.0], [229.086395, 999.0], [230.0896, 34.0], [231.393402, 31.0], [231.6017, 31.0], [232.2789, 31.0], [232.963593, 31.0], [233.177002, 31.0], [233.496094, 31.0], [234.0616, 31.0], [236.176498, 31.0], [236.373901, 31.0], [237.079803, 31.0], [238.339996, 31.0], [241.080795, 31.0], [244.417297, 31.0], [251.071899, 31.0], [269.051514, 31.0], [289.036011, 31.0], [296.0354, 34.0], [349.049103, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 402.1165 Da; putative annotation: N/A; putative formula: C20H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330550", "EXTRACTSCAN": "9011", "SCANS": "9011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0409000000-c33cdc3a6c04ca4cb553"}, "peaks": [[113.112701, 20.0], [115.8694, 21.0], [122.862701, 19.0], [125.024902, 34.0], [125.058197, 20.0], [160.017197, 23.0], [161.799393, 23.0], [167.019302, 22.0], [173.538605, 402.0], [173.5578, 47.0], [175.041702, 207.0], [179.035706, 40.0], [193.051498, 37.0], [275.021301, 19.0], [310.111908, 94.0], [325.13559, 344.0], [326.141602, 44.0], [340.159302, 999.0], [341.162689, 75.0], [355.107605, 149.0], [386.165497, 69.0], [398.721893, 23.0], [403.733795, 23.0], [555.132812, 24.0], [643.051086, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 496.1946 Da; putative annotation: N/A; putative formula: C24H32O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "836.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330551", "EXTRACTSCAN": "9012", "SCANS": "9012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0309000000-e595dd53158bdff7b1a7"}, "peaks": [[135.044205, 14.0], [149.059799, 32.0], [153.018204, 11.0], [161.060196, 11.0], [165.054596, 55.0], [167.057098, 10.0], [167.070404, 118.0], [173.527802, 30.0], [173.5466, 248.0], [179.070404, 103.0], [221.0811, 14.0], [267.065704, 11.0], [300.997101, 16.0], [310.107788, 148.0], [311.111786, 17.0], [315.122498, 19.0], [325.131012, 412.0], [326.135315, 39.0], [340.15451, 999.0], [341.157898, 78.0], [363.143311, 48.0], [411.455505, 10.0], [495.187897, 71.0], [836.359192, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169547-02!3-[3-[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330552", "EXTRACTSCAN": "9013", "SCANS": "9013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0219060000-9cf9b5a08731a31e4eb2"}, "peaks": [[84.203201, 11.0], [114.343803, 12.0], [138.083603, 11.0], [151.003006, 27.0], [173.542999, 200.0], [178.998199, 26.0], [194.623398, 11.0], [236.079498, 12.0], [240.257599, 12.0], [255.029205, 34.0], [271.023987, 78.0], [272.031586, 14.0], [300.027008, 999.0], [301.033203, 157.0], [323.016693, 78.0], [436.603485, 13.0], [436.919403, 11.0], [465.43219, 14.0], [595.129517, 763.0], [596.132812, 87.0], [617.111023, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 323.9878 Da; putative annotation: N/A; putative formula: C12H8N2O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330553", "EXTRACTSCAN": "9014", "SCANS": "9014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0axr-0914200002-493fc4875cea0123c200"}, "peaks": [[106.563202, 28.0], [112.132202, 25.0], [116.6325, 26.0], [123.008102, 45.0], [124.0158, 74.0], [125.023499, 332.0], [151.003006, 41.0], [161.023407, 173.0], [165.017593, 30.0], [166.998199, 34.0], [167.033997, 31.0], [168.005295, 61.0], [168.997894, 43.0], [169.013199, 810.0], [170.017303, 40.0], [173.531204, 434.0], [173.550507, 664.0], [179.033798, 56.0], [190.9944, 36.0], [193.016602, 29.0], [195.694, 30.0], [210.439407, 35.0], [211.0242, 47.0], [243.028793, 65.0], [245.0457, 55.0], [261.419312, 34.0], [287.055298, 44.0], [289.070892, 65.0], [295.044403, 79.0], [299.987488, 51.0], [300.997711, 427.0], [301.034607, 53.0], [313.055206, 461.0], [316.021393, 179.0], [317.027313, 58.0], [322.979889, 218.0], [421.076996, 53.0], [465.066986, 339.0], [477.1474, 47.0], [479.082489, 312.0], [484.684387, 38.0], [487.046997, 174.0], [505.061005, 80.0], [657.069824, 228.0], [959.075073, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309019 Feruloyl quinic acid (isomer of 887, 888) (delta mass: 412.1665 Da; putative annotation: N/A; putative formula: C21H25N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E8_BE8_01_3274:scan:162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330554", "EXTRACTSCAN": "9015", "SCANS": "9015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-0fb4b5d636e41c7b6f98"}, "peaks": [[72.862602, 31.0], [134.037994, 266.0], [135.941605, 19.0], [155.033295, 39.0], [173.038498, 12.0], [181.007904, 44.0], [190.732193, 36.0], [191.048096, 60.0], [193.050598, 999.0], [194.060196, 35.0], [367.104401, 243.0], [469.171295, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 369.076 Da; putative annotation: N/A; putative formula: C11H20N3O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330555", "EXTRACTSCAN": "9016", "SCANS": "9016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-5900020000-45b84688d1ab9d1be61d"}, "peaks": [[50.606499, 22.0], [51.982498, 25.0], [54.820301, 24.0], [57.2939, 21.0], [58.9151, 23.0], [59.013599, 162.0], [60.458, 33.0], [71.013702, 117.0], [72.993103, 29.0], [75.008598, 152.0], [85.029404, 364.0], [87.008698, 57.0], [89.0242, 47.0], [95.013802, 114.0], [99.008598, 167.0], [103.003601, 79.0], [113.024399, 999.0], [115.003601, 52.0], [117.019203, 123.0], [118.164902, 30.0], [128.201202, 24.0], [129.019302, 62.0], [155.610901, 30.0], [164.005005, 491.0], [165.012497, 261.0], [175.024597, 257.0], [227.091095, 27.0], [238.141693, 31.0], [264.449188, 28.0], [279.044891, 135.0], [368.069, 141.0], [398.374603, 31.0], [462.094788, 58.0], [526.09021, 35.0], [544.101929, 755.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 252.084 Da; putative annotation: N/A; putative formula: C9H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330556", "EXTRACTSCAN": "9017", "SCANS": "9017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9340000000-6d5d5acecea373a2ddde"}, "peaks": [[55.018398, 18.0], [56.985802, 13.0], [58.2285, 17.0], [59.013599, 19.0], [65.305, 19.0], [83.013702, 49.0], [89.0186, 35.0], [89.0243, 999.0], [92.061501, 29.0], [99.119797, 18.0], [102.774399, 16.0], [108.008904, 17.0], [136.187103, 17.0], [140.035294, 38.0], [142.050797, 276.0], [152.845398, 19.0], [166.714798, 18.0], [184.606506, 23.0], [201.740997, 20.0], [202.072205, 90.0], [251.052094, 34.0], [251.076996, 297.0], [252.081802, 31.0], [290.763611, 18.0], [292.103302, 98.0], [416.561615, 20.0], [506.131287, 20.0], [512.023315, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Palmitoyl-D-sphingosine (delta mass: 58.1216 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.626000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_52.3:scan:2367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330557", "EXTRACTSCAN": "9018", "SCANS": "9018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-0090180000-cc6ba0a592d4fe6baf94"}, "peaks": [[237.218704, 407.0], [254.246399, 421.0], [255.230804, 156.0], [263.229492, 222.0], [263.24649, 48.0], [280.262299, 999.0], [296.249786, 438.0], [488.474396, 584.0], [504.457001, 286.0], [504.473694, 132.0], [504.485291, 308.0], [506.481689, 396.0], [536.50592, 906.0], [561.428772, 93.0], [564.542175, 139.0], [594.56488, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 468.3112 Da; putative annotation: N/A; putative formula: C28H36N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.367000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330558", "EXTRACTSCAN": "9019", "SCANS": "9019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m51-9600102000-50891e118a3ee33e6e36"}, "peaks": [[53.881599, 40.0], [54.151501, 44.0], [56.379902, 46.0], [59.013, 852.0], [60.227402, 44.0], [66.180397, 48.0], [71.013, 670.0], [73.028801, 140.0], [74.7873, 45.0], [83.013, 62.0], [85.028702, 195.0], [89.023598, 743.0], [97.034798, 46.0], [99.007896, 79.0], [101.023598, 711.0], [113.023697, 482.0], [119.034203, 354.0], [131.0345, 68.0], [140.684799, 50.0], [143.034302, 60.0], [156.818497, 48.0], [161.045197, 217.0], [179.055893, 124.0], [212.394806, 48.0], [220.496002, 61.0], [221.562698, 45.0], [224.202606, 47.0], [275.489685, 50.0], [282.503601, 48.0], [303.501587, 61.0], [469.143005, 50.0], [473.538208, 51.0], [485.313812, 328.0], [517.746521, 50.0], [647.366272, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 530.0702 Da; putative annotation: N/A; putative formula: C16H24N2O14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330559", "EXTRACTSCAN": "9020", "SCANS": "9020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-4900000000-84e7cc59dc60b8e96902"}, "peaks": [[56.499001, 11.0], [57.033501, 74.0], [59.012798, 21.0], [85.028397, 972.0], [103.002403, 18.0], [118.879204, 11.0], [123.0439, 24.0], [129.018295, 144.0], [133.028397, 192.0], [136.517593, 11.0], [144.497101, 10.0], [147.0289, 439.0], [151.0392, 14.0], [173.007904, 27.0], [175.039093, 11.0], [177.0186, 90.0], [191.018997, 999.0], [209.029694, 18.0], [216.324799, 19.0], [216.336105, 20.0], [231.791397, 10.0], [303.497192, 21.0], [351.03421, 14.0], [369.046112, 156.0], [515.418274, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 190.0479 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330560", "EXTRACTSCAN": "9021", "SCANS": "9021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9830100000-82bd48382642d2db2c69"}, "peaks": [[53.731899, 66.0], [53.860199, 66.0], [58.889599, 78.0], [59.0126, 622.0], [63.417301, 65.0], [64.198997, 61.0], [64.2286, 69.0], [71.012604, 535.0], [72.991798, 86.0], [72.993896, 75.0], [73.028297, 105.0], [76.8088, 69.0], [83.012604, 98.0], [85.028397, 250.0], [87.007401, 101.0], [89.023102, 999.0], [90.192497, 72.0], [90.7024, 72.0], [91.568604, 78.0], [97.028297, 68.0], [99.007599, 82.0], [101.023102, 710.0], [106.559196, 76.0], [113.0233, 835.0], [119.033798, 228.0], [124.053299, 82.0], [124.693001, 68.0], [125.023598, 128.0], [131.034302, 156.0], [137.704102, 74.0], [143.034195, 132.0], [149.044693, 173.0], [161.044998, 230.0], [163.060501, 167.0], [179.055893, 111.0], [191.055099, 150.0], [213.835403, 71.0], [217.989304, 766.0], [218.002594, 202.0], [221.066193, 134.0], [233.066193, 74.0], [325.114899, 225.0], [487.166809, 776.0], [500.222412, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 346.272 Da; putative annotation: N/A; putative formula: C19H38O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330561", "EXTRACTSCAN": "9022", "SCANS": "9022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-76df667eee61a2e77246"}, "peaks": [[87.007301, 98.0], [93.033203, 529.0], [135.0439, 566.0], [137.023102, 999.0], [163.038895, 56.0], [179.033997, 584.0], [207.029205, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 865.517 Da; putative annotation: N/A; putative formula: C51H71N5O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1072.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:3032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330562", "EXTRACTSCAN": "9023", "SCANS": "9023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-0e6c7a59b9fb7d625724"}, "peaks": [[87.007202, 83.0], [93.033096, 573.0], [135.043793, 543.0], [137.023102, 999.0], [138.026505, 30.0], [163.039093, 69.0], [179.033997, 553.0], [205.011002, 14.0], [207.029205, 282.0], [226.815704, 10.0], [678.724182, 11.0], [1056.154663, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 310.2148 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:8327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330563", "EXTRACTSCAN": "9024", "SCANS": "9024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9213400000-c478bb97ccecf447bf8e"}, "peaks": [[51.804298, 93.0], [54.549702, 87.0], [59.013901, 635.0], [59.3582, 99.0], [69.321503, 95.0], [69.328499, 101.0], [70.214104, 460.0], [71.013603, 352.0], [72.502998, 97.0], [85.029404, 189.0], [89.0243, 397.0], [101.0242, 206.0], [103.585098, 103.0], [113.024399, 147.0], [171.103104, 278.0], [201.113297, 212.0], [211.134293, 113.0], [229.143799, 146.0], [327.216187, 999.0], [450.387085, 121.0], [477.695801, 113.0], [489.205811, 160.0], [489.270813, 958.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Hydroxy-9,10,14-trimethoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one (delta mass: 32.026 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:2691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330564", "EXTRACTSCAN": "9025", "SCANS": "9025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-0009300000-d7d887acbee562e38eff"}, "peaks": [[59.450699, 15.0], [59.8451, 15.0], [63.847401, 14.0], [63.853298, 14.0], [101.7155, 19.0], [104.952499, 25.0], [112.983902, 23.0], [189.594406, 16.0], [315.051392, 44.0], [325.034698, 30.0], [327.051697, 76.0], [340.058014, 78.0], [341.06601, 32.0], [355.082214, 999.0], [368.052094, 56.0], [383.077698, 221.0], [398.100586, 748.0], [413.124115, 752.0], [445.149689, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 868.4099 Da; putative annotation: N/A; putative formula: C57H52N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1043.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-NEB24d:scan:7930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330565", "EXTRACTSCAN": "9026", "SCANS": "9026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3900000010-e8d1cc979e9099a61625"}, "peaks": [[72.991402, 515.0], [73.027603, 24.0], [75.007103, 16.0], [85.027802, 275.0], [85.032898, 11.0], [87.007004, 36.0], [89.022797, 93.0], [92.189003, 16.0], [95.012299, 74.0], [97.939697, 16.0], [99.007202, 37.0], [101.022797, 120.0], [103.001999, 142.0], [105.0177, 245.0], [113.022903, 886.0], [115.038498, 15.0], [117.017799, 11.0], [129.017899, 56.0], [131.0336, 94.0], [133.012695, 59.0], [157.012695, 43.0], [161.007797, 287.0], [163.023407, 23.0], [175.023499, 209.0], [177.039093, 30.0], [193.034302, 999.0], [205.035095, 29.0], [209.029694, 18.0], [249.024994, 49.0], [337.041687, 15.0], [439.321899, 21.0], [705.388489, 43.0], [881.418823, 384.0], [937.408081, 48.0], [1025.424438, 22.0], [1043.434082, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 270.1001 Da; putative annotation: N/A; putative formula: C15H14N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330566", "EXTRACTSCAN": "9027", "SCANS": "9027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1960000000-a64f852831f2729faf56"}, "peaks": [[57.033199, 27.0], [61.9869, 13.0], [65.001801, 16.0], [81.033096, 167.0], [82.0364, 31.0], [83.012398, 72.0], [92.176003, 16.0], [93.033096, 98.0], [94.036499, 24.0], [107.012604, 16.0], [119.049004, 120.0], [120.0522, 41.0], [123.0439, 401.0], [124.047302, 125.0], [125.023201, 203.0], [126.026604, 52.0], [135.044205, 15.0], [149.022995, 21.0], [150.026596, 15.0], [151.002502, 43.0], [152.005707, 13.0], [164.926605, 12.0], [167.033997, 999.0], [168.037399, 401.0], [169.039093, 53.0], [179.033997, 93.0], [180.037399, 54.0], [189.054596, 29.0], [273.077087, 846.0], [274.080414, 814.0], [275.082886, 139.0], [276.08609, 12.0], [436.133301, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330567", "EXTRACTSCAN": "9028", "SCANS": "9028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1191130000-a6d0c410b79818ed7523"}, "peaks": [[59.012501, 50.0], [61.9869, 14.0], [64.127197, 11.0], [64.130501, 18.0], [71.012299, 14.0], [85.027702, 11.0], [92.175598, 32.0], [117.033302, 76.0], [118.036697, 13.0], [173.023102, 48.0], [175.002899, 83.0], [249.056396, 14.0], [269.04541, 20.0], [281.046814, 17.0], [282.052185, 12.0], [283.062286, 46.0], [293.045807, 999.0], [294.049103, 151.0], [311.056213, 107.0], [312.059814, 21.0], [314.043213, 16.0], [323.055908, 11.0], [341.065308, 13.0], [413.088196, 215.0], [414.092499, 39.0], [577.063782, 14.0], [577.156799, 384.0], [578.161011, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 140.0107 Da; putative annotation: N/A; putative formula: C6H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:1417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330568", "EXTRACTSCAN": "9029", "SCANS": "9029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9443000000-202f0991999ea014dd4a"}, "peaks": [[54.378502, 94.0], [57.440498, 105.0], [59.012501, 999.0], [68.705498, 105.0], [71.012604, 898.0], [73.028503, 129.0], [78.957802, 113.0], [85.028198, 318.0], [89.023003, 275.0], [97.027702, 125.0], [99.043701, 119.0], [101.023201, 387.0], [111.0438, 119.0], [113.0233, 247.0], [120.428101, 116.0], [161.044403, 346.0], [185.081207, 316.0], [193.692001, 105.0], [197.060394, 113.0], [229.071198, 221.0], [241.500107, 125.0], [258.37561, 125.0], [275.020203, 599.0], [275.076508, 718.0], [317.329895, 117.0], [319.009308, 342.0], [319.066986, 191.0], [319.103302, 310.0], [319.140015, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 317.1108 Da; putative annotation: N/A; putative formula: C13H19NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:9581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330569", "EXTRACTSCAN": "9030", "SCANS": "9030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4649000000-8341170f77dc5538ce14"}, "peaks": [[52.336899, 34.0], [60.333302, 36.0], [66.313499, 39.0], [75.531502, 37.0], [79.120102, 39.0], [79.435097, 44.0], [83.049698, 286.0], [83.090103, 50.0], [83.947098, 47.0], [87.802002, 42.0], [91.914001, 41.0], [97.436798, 40.0], [109.029503, 89.0], [112.040398, 69.0], [121.029404, 355.0], [147.045303, 123.0], [148.817307, 45.0], [166.050797, 162.0], [169.013794, 82.0], [169.362305, 42.0], [179.071106, 105.0], [181.015701, 48.0], [205.086899, 683.0], [206.090393, 94.0], [300.998413, 68.0], [302.383392, 52.0], [327.123688, 999.0], [328.126801, 265.0], [384.98761, 77.0], [454.48349, 53.0], [556.104919, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 41.9953 Da; putative annotation: N/A; putative formula: C2H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330570", "EXTRACTSCAN": "9031", "SCANS": "9031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390000000-1e2f07956f851a56cc0e"}, "peaks": [[52.739201, 11.0], [75.113701, 10.0], [76.451599, 11.0], [77.441704, 11.0], [83.013802, 12.0], [83.484299, 11.0], [116.071899, 123.0], [127.003403, 39.0], [128.108398, 29.0], [135.690002, 11.0], [138.092194, 33.0], [152.505203, 14.0], [152.513199, 11.0], [152.577606, 13.0], [154.087601, 18.0], [175.959396, 13.0], [182.082596, 58.0], [198.076797, 172.0], [200.093506, 29.0], [202.0616, 15.0], [202.078705, 999.0], [203.082001, 112.0], [226.072296, 147.0], [237.917099, 11.0], [244.082306, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of kaempferol-7-O-deoxyhexoside (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:10003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330571", "EXTRACTSCAN": "9032", "SCANS": "9032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090100000-d96572757556ca5e4050"}, "peaks": [[111.044998, 11.0], [229.050507, 24.0], [255.0298, 35.0], [257.044891, 17.0], [284.032501, 297.0], [285.040314, 999.0], [286.043701, 187.0], [307.022095, 29.0], [431.097992, 243.0], [432.101715, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 316.1887 Da; putative annotation: N/A; putative formula: C16H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:11332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330572", "EXTRACTSCAN": "9033", "SCANS": "9033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9642000000-8754add0a0d98f48a3ba"}, "peaks": [[59.013199, 954.0], [62.102402, 159.0], [65.728798, 157.0], [67.131302, 179.0], [71.013298, 784.0], [75.538902, 216.0], [76.821503, 176.0], [80.651299, 220.0], [85.029099, 537.0], [85.946198, 175.0], [89.024101, 999.0], [91.913498, 508.0], [98.096901, 188.0], [99.008499, 246.0], [101.0243, 972.0], [103.0401, 548.0], [113.024498, 536.0], [143.034805, 356.0], [161.046005, 316.0], [163.061005, 927.0], [193.382294, 224.0], [197.479202, 191.0], [205.071594, 695.0], [219.050201, 221.0], [238.304993, 236.0], [261.311798, 216.0], [283.007812, 227.0], [287.222412, 975.0], [288.226715, 349.0], [300.999603, 244.0], [317.197113, 777.0], [335.621185, 221.0], [418.175598, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 312.1571 Da; putative annotation: N/A; putative formula: C16H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:10765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330573", "EXTRACTSCAN": "9034", "SCANS": "9034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-6930000000-3aec3541cfd4e2aa764e"}, "peaks": [[55.459, 24.0], [57.033901, 28.0], [59.013199, 752.0], [62.844101, 24.0], [69.7715, 24.0], [71.013298, 416.0], [72.582603, 24.0], [73.028999, 254.0], [83.013397, 60.0], [85.029099, 136.0], [87.008499, 37.0], [87.708, 25.0], [89.024101, 814.0], [91.913597, 41.0], [92.778198, 24.0], [94.268799, 25.0], [101.0242, 999.0], [101.027603, 50.0], [102.027802, 36.0], [103.039902, 366.0], [113.024399, 198.0], [115.040001, 64.0], [117.201897, 25.0], [119.034897, 312.0], [125.0243, 85.0], [127.039803, 33.0], [127.681396, 29.0], [131.034897, 224.0], [133.988907, 26.0], [143.034805, 234.0], [145.050507, 124.0], [155.035507, 27.0], [161.045502, 98.0], [163.061203, 832.0], [164.064407, 54.0], [169.014603, 46.0], [170.572998, 30.0], [179.056, 59.0], [205.071701, 368.0], [206.074905, 37.0], [211.133896, 703.0], [212.137207, 99.0], [213.446106, 27.0], [216.120193, 27.0], [253.093094, 60.0], [279.641113, 29.0], [301.164886, 65.0], [315.181488, 165.0], [406.966003, 28.0], [447.223389, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 454.1314 Da; putative annotation: N/A; putative formula: C22H22N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_F7:scan:63", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330574", "EXTRACTSCAN": "9035", "SCANS": "9035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-9710000000-1e74236b5c8d36f49f30"}, "peaks": [[50.147598, 194.0], [52.073002, 183.0], [54.130699, 212.0], [59.013302, 382.0], [61.8619, 251.0], [71.013496, 604.0], [76.9245, 246.0], [79.447502, 225.0], [85.029099, 499.0], [89.024002, 617.0], [91.914703, 294.0], [101.024101, 409.0], [113.024498, 999.0], [115.228897, 221.0], [125.770699, 332.0], [125.779503, 276.0], [151.061203, 543.0], [176.044296, 243.0], [185.666199, 254.0], [214.6492, 267.0], [219.980896, 272.0], [371.425415, 282.0], [461.246613, 327.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 352.1168 Da; putative annotation: N/A; putative formula: C18H24O3S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8380:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330575", "EXTRACTSCAN": "9036", "SCANS": "9036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910300000-98c6a4d94000bd4ec160"}, "peaks": [[136.018402, 40.0], [137.020905, 129.0], [151.038101, 999.0], [161.041702, 25.0], [179.053696, 44.0], [221.067795, 42.0], [227.330597, 88.0], [245.063797, 33.0], [299.06369, 40.0], [323.090393, 17.0], [443.124115, 199.0], [475.150513, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 342.1676 Da; putative annotation: N/A; putative formula: C17H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:11262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330576", "EXTRACTSCAN": "9037", "SCANS": "9037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7679000000-d1ddac2a6c6ba78be56e"}, "peaks": [[50.2262, 41.0], [53.389702, 54.0], [53.526001, 45.0], [56.068401, 47.0], [56.647301, 45.0], [58.099499, 46.0], [59.2071, 48.0], [61.612, 48.0], [72.6483, 54.0], [73.028999, 76.0], [74.917, 48.0], [81.827698, 56.0], [83.049797, 356.0], [83.776703, 56.0], [91.9133, 116.0], [93.034302, 54.0], [93.711502, 52.0], [93.946999, 57.0], [108.987503, 59.0], [109.029503, 67.0], [112.985397, 71.0], [118.252098, 55.0], [121.029602, 382.0], [121.636002, 59.0], [125.0242, 54.0], [125.709, 55.0], [131.185394, 57.0], [147.045593, 79.0], [155.545898, 57.0], [179.071899, 85.0], [182.828903, 62.0], [205.086899, 791.0], [206.090607, 121.0], [247.205994, 62.0], [257.098785, 60.0], [267.078186, 51.0], [268.261688, 54.0], [270.57489, 52.0], [274.252289, 57.0], [307.022095, 66.0], [312.132507, 133.0], [327.12381, 999.0], [328.127411, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 150.0232 Da; putative annotation: N/A; putative formula: C8H7OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:5738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330577", "EXTRACTSCAN": "9038", "SCANS": "9038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-3ddd9b25771a8f1badc8"}, "peaks": [[57.033199, 35.0], [59.012299, 177.0], [71.012299, 64.0], [72.991302, 19.0], [73.027901, 13.0], [75.007202, 91.0], [85.027901, 335.0], [87.007004, 40.0], [89.022797, 22.0], [95.012199, 141.0], [99.007103, 139.0], [103.001999, 59.0], [110.939301, 149.0], [112.936302, 301.0], [113.022697, 999.0], [114.025597, 13.0], [115.001999, 30.0], [117.017502, 58.0], [129.017593, 49.0], [157.012604, 20.0], [175.022903, 271.0], [286.970612, 87.0], [288.968201, 170.0], [324.944885, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 209.09 Da; putative annotation: N/A; putative formula: C7H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-6-456-3-S_IR02__035:scan:4733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330578", "EXTRACTSCAN": "9039", "SCANS": "9039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-4910000000-75acbc329766d9391835"}, "peaks": [[53.0742, 57.0], [59.012299, 196.0], [71.012299, 398.0], [72.007599, 94.0], [89.022903, 996.0], [89.5681, 75.0], [100.821701, 69.0], [101.022903, 465.0], [113.023399, 186.0], [118.049698, 402.0], [119.033203, 359.0], [131.034103, 104.0], [139.351898, 89.0], [143.033798, 160.0], [149.044296, 461.0], [179.055099, 999.0], [190.343506, 66.0], [269.088013, 628.0], [351.226807, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 205.038 Da; putative annotation: N/A; putative formula: C3H7N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081163:pool_51_MSMS2neg:scan:1199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330579", "EXTRACTSCAN": "9040", "SCANS": "9040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0901000000-6074abf6f3ea35ab28fa"}, "peaks": [[71.012604, 65.0], [71.0131, 116.0], [71.013702, 159.0], [71.014297, 134.0], [71.014801, 81.0], [73.028999, 40.0], [73.029602, 46.0], [101.022499, 75.0], [101.023499, 125.0], [101.024498, 149.0], [101.025398, 108.0], [101.026398, 61.0], [113.021797, 39.0], [113.022903, 75.0], [113.024002, 110.0], [113.0252, 101.0], [113.026299, 63.0], [132.040497, 45.0], [132.041901, 157.0], [132.043304, 315.0], [132.0448, 478.0], [132.046204, 460.0], [132.047699, 292.0], [132.049103, 136.0], [143.034393, 50.0], [143.035995, 43.0], [159.026901, 49.0], [159.028793, 77.0], [159.030701, 78.0], [159.032593, 51.0], [161.0392, 122.0], [161.041199, 386.0], [161.043106, 708.0], [161.044998, 999.0], [161.046997, 865.0], [161.048904, 525.0], [161.050903, 211.0], [161.052795, 55.0], [294.085907, 40.0], [294.090607, 88.0], [294.095398, 139.0], [294.100189, 148.0], [294.105011, 99.0], [294.109802, 50.0], [366.06601, 68.0], [366.072601, 144.0], [366.079315, 227.0], [366.085907, 233.0], [366.09259, 153.0], [366.099213, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 30.0191 Da; putative annotation: N/A; putative formula: H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:PDA_1mgmL_neg:scan:939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330580", "EXTRACTSCAN": "9041", "SCANS": "9041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-64f9690478eea65d4c30"}, "peaks": [[69.002701, 14.0], [77.341301, 13.0], [114.697899, 14.0], [122.036003, 45.0], [136.052094, 111.0], [137.059601, 27.0], [147.043701, 60.0], [149.059906, 90.0], [151.038803, 36.0], [164.046799, 41.0], [165.054596, 17.0], [167.070404, 99.0], [177.055206, 75.0], [178.026306, 76.0], [179.108597, 16.0], [180.074707, 19.0], [193.029297, 14.0], [193.050095, 999.0], [193.065796, 17.0], [193.070496, 34.0], [222.171997, 33.0], [222.220001, 21.0], [223.026306, 34.0], [223.061203, 33.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"adenosine 3',5'-bisphosphate CollisionEnergy:102040\"\" (delta mass: 324.0369 Da; putative annotation: N/A; putative formula: C10H17N2O4PS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV2_1:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330581", "EXTRACTSCAN": "9042", "SCANS": "9042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4613900000-134edc1f5237b19daf3c"}, "peaks": [[64.987297, 72.0], [69.742798, 256.0], [78.957397, 286.0], [79.385696, 60.0], [97.723602, 95.0], [133.013504, 91.0], [134.046494, 448.0], [158.924805, 508.0], [186.016205, 67.0], [202.738098, 62.0], [204.960403, 61.0], [295.198486, 64.0], [328.043701, 427.0], [340.415009, 64.0], [397.611603, 68.0], [408.010101, 308.0], [426.024414, 999.0], [427.026215, 74.0], [492.516815, 73.0], [516.24231, 75.0], [580.712708, 67.0], [675.33252, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 254.0553 Da; putative annotation: N/A; putative formula: C11H6N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2110167_neg:scan:718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330582", "EXTRACTSCAN": "9043", "SCANS": "9043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-8915100000-1e799594038036cbea95"}, "peaks": [[50.4785, 26.0], [56.839901, 26.0], [59.013401, 268.0], [62.827702, 27.0], [63.309399, 23.0], [64.880798, 25.0], [66.4916, 24.0], [70.295502, 29.0], [71.013603, 237.0], [71.205803, 26.0], [72.992798, 23.0], [73.029198, 39.0], [76.753403, 22.0], [76.828903, 23.0], [78.497299, 23.0], [80.179398, 24.0], [80.235901, 27.0], [82.805099, 29.0], [83.690903, 28.0], [84.128998, 26.0], [85.680199, 29.0], [87.008904, 30.0], [89.024399, 563.0], [91.782402, 28.0], [101.024399, 414.0], [113.024399, 254.0], [119.035004, 256.0], [131.034897, 55.0], [131.138794, 29.0], [143.035004, 75.0], [144.581497, 27.0], [149.045593, 45.0], [158.389694, 30.0], [161.045593, 348.0], [172.1436, 27.0], [179.056107, 161.0], [190.409698, 26.0], [198.054398, 29.0], [208.307495, 40.0], [208.319595, 102.0], [235.082306, 82.0], [241.478195, 24.0], [241.838806, 33.0], [292.552002, 27.0], [299.847687, 31.0], [301.311798, 70.0], [375.915985, 27.0], [397.13501, 999.0], [400.728912, 27.0], [433.110596, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 216.136 Da; putative annotation: N/A; putative formula: C11H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:1898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330583", "EXTRACTSCAN": "9044", "SCANS": "9044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9802000000-b8890598a8801bc202a7"}, "peaks": [[59.013901, 999.0], [66.894402, 110.0], [68.995598, 156.0], [69.501099, 124.0], [69.764702, 119.0], [71.013802, 526.0], [74.872398, 124.0], [77.520103, 119.0], [82.442299, 132.0], [85.029404, 220.0], [89.024498, 386.0], [101.024498, 507.0], [113.0242, 160.0], [126.659599, 153.0], [128.600006, 138.0], [134.037704, 176.0], [137.024597, 658.0], [153.016602, 158.0], [156.603897, 138.0], [161.045502, 254.0], [166.027206, 310.0], [177.865005, 143.0], [204.274506, 200.0], [318.006195, 187.0], [349.186188, 402.0], [375.010712, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 145.0739 Da; putative annotation: N/A; putative formula: C6H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B3_Apple_Apple1:scan:79", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330584", "EXTRACTSCAN": "9045", "SCANS": "9045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-6901000000-acde0a241e04851291b5"}, "peaks": [[57.034, 58.0], [59.013302, 107.0], [69.034103, 25.0], [71.013199, 258.0], [72.992599, 61.0], [73.029198, 38.0], [75.008499, 258.0], [78.958603, 22.0], [79.957001, 69.0], [80.964699, 156.0], [83.050102, 23.0], [85.028999, 155.0], [87.0084, 159.0], [87.044502, 26.0], [89.0242, 38.0], [97.029297, 49.0], [99.008499, 135.0], [101.024399, 32.0], [101.060997, 22.0], [111.008499, 36.0], [113.024696, 13.0], [114.056198, 37.0], [115.0037, 21.0], [115.040001, 21.0], [119.050903, 14.0], [121.029404, 14.0], [125.061401, 32.0], [129.020004, 301.0], [131.072205, 13.0], [132.029694, 12.0], [141.020493, 31.0], [142.050507, 26.0], [144.066193, 999.0], [147.046005, 32.0], [147.081497, 23.0], [151.026703, 152.0], [158.083206, 31.0], [159.029907, 49.0], [160.062302, 12.0], [175.024902, 14.0], [177.040604, 334.0], [190.037796, 69.0], [191.035904, 13.0], [195.052704, 24.0], [221.014008, 72.0], [234.079193, 22.0], [235.026398, 25.0], [278.068512, 12.0], [322.057098, 51.0], [322.116089, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 282.183 Da; putative annotation: N/A; putative formula: C16H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330585", "EXTRACTSCAN": "9046", "SCANS": "9046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-096r-9710100000-6f01462afc8dd8a078ca"}, "peaks": [[57.0336, 162.0], [59.012798, 999.0], [68.994797, 326.0], [71.012802, 493.0], [72.992203, 160.0], [73.028503, 235.0], [83.049103, 115.0], [85.028297, 154.0], [87.007698, 189.0], [87.044296, 85.0], [89.0233, 547.0], [93.033501, 94.0], [95.049103, 108.0], [97.028297, 128.0], [97.065399, 100.0], [99.007698, 152.0], [99.043999, 116.0], [101.023598, 273.0], [109.028702, 154.0], [109.064796, 115.0], [111.0075, 85.0], [111.044098, 112.0], [112.984497, 552.0], [113.023399, 209.0], [115.038498, 105.0], [119.034203, 86.0], [121.064697, 127.0], [123.044098, 105.0], [125.059998, 192.0], [127.038803, 109.0], [135.0448, 136.0], [137.023407, 84.0], [137.060104, 111.0], [139.0392, 106.0], [139.075104, 91.0], [149.059906, 109.0], [151.038498, 108.0], [151.075607, 83.0], [153.091599, 119.0], [163.040497, 87.0], [167.070908, 88.0], [167.107101, 152.0], [189.090698, 90.0], [203.108002, 135.0], [218.464401, 417.0], [281.176392, 252.0], [303.295502, 102.0], [313.181305, 98.0], [333.170105, 99.0], [461.242188, 832.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 322.1048 Da; putative annotation: N/A; putative formula: C16H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RM_GW-4579-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run929:scan:2613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330586", "EXTRACTSCAN": "9047", "SCANS": "9047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1900030000-87ceddefbd405857d6b7"}, "peaks": [[58.005402, 10.0], [59.013199, 96.0], [61.987598, 28.0], [71.013298, 95.0], [72.992599, 19.0], [73.0289, 47.0], [85.028999, 21.0], [87.0084, 25.0], [89.0242, 77.0], [101.024399, 217.0], [103.040199, 101.0], [113.024498, 16.0], [118.691002, 11.0], [119.035004, 46.0], [131.035294, 51.0], [143.034897, 75.0], [145.050598, 27.0], [161.024399, 18.0], [162.032303, 192.0], [163.061203, 338.0], [177.055695, 999.0], [205.071701, 133.0], [265.09259, 29.0], [325.115997, 20.0], [440.1651, 44.0], [491.976501, 10.0], [503.176788, 776.0], [503.30011, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 634.3573 Da; putative annotation: N/A; putative formula: C42H51O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep2:scan:2735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330587", "EXTRACTSCAN": "9048", "SCANS": "9048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-7932140000-c0addb04aaf2b20de783"}, "peaks": [[57.696301, 64.0], [59.013, 534.0], [61.987598, 173.0], [64.476501, 63.0], [65.775902, 68.0], [71.012802, 570.0], [85.028503, 132.0], [87.008102, 167.0], [89.023399, 888.0], [97.028801, 71.0], [99.007599, 79.0], [101.023697, 796.0], [113.023804, 529.0], [113.554497, 73.0], [119.034302, 324.0], [125.023499, 331.0], [131.033905, 101.0], [143.034195, 314.0], [145.463196, 76.0], [149.763901, 71.0], [156.824997, 66.0], [161.044998, 232.0], [179.055206, 222.0], [183.843399, 68.0], [221.067703, 149.0], [224.841705, 93.0], [235.081604, 80.0], [253.092194, 225.0], [253.217804, 786.0], [259.684998, 69.0], [303.359314, 120.0], [349.246185, 73.0], [379.127106, 133.0], [397.13681, 470.0], [415.144012, 285.0], [430.778107, 80.0], [559.187012, 999.0], [577.200684, 433.0], [730.492188, 80.0], [768.498108, 70.0], [778.836304, 74.0], [813.408203, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inermin (delta mass: 208.0552 Da; putative annotation: N/A; putative formula: C13H9N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ar.el._1-E,5_01_16831:scan:1016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330588", "EXTRACTSCAN": "9049", "SCANS": "9049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000000-00b78a49c512620ad904"}, "peaks": [[209.062607, 27.0], [210.070297, 14.0], [211.075104, 57.0], [213.056, 36.0], [227.072495, 26.0], [237.058395, 16.0], [239.0681, 37.0], [240.047501, 34.0], [241.038193, 14.0], [253.049393, 17.0], [254.060196, 362.0], [255.067505, 453.0], [256.071686, 66.0], [268.041504, 81.0], [269.040802, 15.0], [281.047699, 15.0], [283.062714, 999.0], [284.065613, 168.0], [285.066315, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 165.0789 Da; putative annotation: N/A; putative formula: C9H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001-166-4:scan:663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330589", "EXTRACTSCAN": "9050", "SCANS": "9050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-0726faf88f788692f968"}, "peaks": [[52.478401, 22.0], [60.096298, 33.0], [62.8036, 23.0], [72.008904, 42.0], [72.319099, 23.0], [118.066101, 28.0], [128.050598, 153.0], [131.037704, 92.0], [144.045502, 385.0], [146.061096, 738.0], [167.891602, 22.0], [172.039703, 107.0], [190.050903, 999.0], [241.516998, 27.0], [246.745804, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 305.0688 Da; putative annotation: N/A; putative formula: C18H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330590", "EXTRACTSCAN": "9051", "SCANS": "9051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0698000000-16d8f582020d7524fa95"}, "peaks": [[67.288803, 88.0], [67.289299, 101.0], [128.032394, 132.0], [128.033798, 230.0], [128.035202, 312.0], [128.036499, 260.0], [128.037903, 153.0], [143.041702, 94.0], [143.043396, 212.0], [143.044998, 342.0], [143.0466, 387.0], [143.048203, 266.0], [143.049805, 136.0], [160.003693, 96.0], [160.0056, 158.0], [160.007507, 181.0], [160.009506, 126.0], [179.042694, 85.0], [179.044998, 131.0], [179.047302, 130.0], [179.0495, 81.0], [210.085693, 116.0], [210.088593, 157.0], [210.091507, 127.0], [254.069504, 132.0], [254.073395, 250.0], [254.077194, 362.0], [254.0811, 321.0], [254.0849, 195.0], [254.088699, 78.0], [272.076691, 124.0], [272.080994, 332.0], [272.085205, 558.0], [272.089508, 690.0], [272.093811, 514.0], [272.097992, 290.0], [272.102295, 86.0], [288.061798, 108.0], [288.066406, 122.0], [288.071014, 84.0], [304.055389, 116.0], [304.060394, 153.0], [304.065491, 119.0], [306.06189, 175.0], [306.066986, 477.0], [306.071991, 803.0], [306.077087, 999.0], [306.082214, 746.0], [306.087189, 422.0], [306.092285, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ingliforib (delta mass: 233.9846 Da; putative annotation: N/A; putative formula: C7H8O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330591", "EXTRACTSCAN": "9052", "SCANS": "9052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-1819400000-e940811ddfd9599cde44"}, "peaks": [[52.542599, 33.0], [52.6922, 34.0], [55.797298, 31.0], [59.797298, 34.0], [72.400902, 35.0], [84.712601, 39.0], [115.653099, 34.0], [124.598701, 36.0], [127.016197, 37.0], [139.3647, 35.0], [146.878098, 39.0], [160.956497, 114.0], [192.149704, 36.0], [193.017303, 732.0], [218.193497, 40.0], [234.018906, 46.0], [268.15979, 41.0], [295.063599, 38.0], [301.5867, 74.0], [325.07489, 999.0], [382.281586, 38.0], [456.133087, 503.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU128052 CP-457920|1,5-Naphthyridine-3-carboxamide, 6-ethoxy-1,4-dihydro-4-oxo-N-(phenylmethyl)-|N-benzyl-6-ethoxy-4-oxo-1H-1,5-naphthyridine-3-carboxamide (delta mass: 345.1108 Da; putative annotation: N/A; putative formula: C12H19N5O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_504:scan:7488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330592", "EXTRACTSCAN": "9053", "SCANS": "9053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0391000000-660d1d3daf484511583b"}, "peaks": [[108.032898, 15.0], [119.025101, 11.0], [160.027893, 32.0], [161.035904, 213.0], [176.022903, 94.0], [189.067993, 16.0], [293.080597, 122.0], [294.088593, 999.0], [322.120209, 218.0], [322.158997, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 88.0246 Da; putative annotation: N/A; putative formula: C2H4N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330593", "EXTRACTSCAN": "9054", "SCANS": "9054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1910000000-20e988df533d69b12ece"}, "peaks": [[52.900299, 16.0], [56.7472, 17.0], [56.772999, 23.0], [58.8909, 19.0], [63.6987, 22.0], [75.735298, 19.0], [85.469597, 18.0], [92.984001, 19.0], [95.795403, 17.0], [134.036194, 63.0], [142.216507, 20.0], [149.059799, 89.0], [152.510193, 18.0], [158.749298, 18.0], [165.265503, 17.0], [166.411102, 18.0], [174.944504, 19.0], [175.112396, 20.0], [178.026398, 137.0], [185.810501, 18.0], [193.049805, 999.0], [216.9216, 39.0], [216.980804, 19.0], [216.992401, 57.0], [233.856506, 19.0], [234.932495, 28.0], [281.069, 26.0], [281.139587, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 248.1777 Da; putative annotation: N/A; putative formula: C16H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:6751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330594", "EXTRACTSCAN": "9055", "SCANS": "9055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9500000000-8b8f4fc2145c72fc207d"}, "peaks": [[56.912102, 76.0], [59.012402, 686.0], [69.831596, 82.0], [71.012497, 388.0], [72.9916, 629.0], [73.028198, 223.0], [75.007103, 148.0], [75.969002, 94.0], [78.229401, 89.0], [85.028099, 637.0], [85.752296, 104.0], [89.022903, 276.0], [91.805801, 165.0], [95.012703, 147.0], [96.380798, 84.0], [99.007599, 142.0], [99.207603, 97.0], [101.022797, 154.0], [103.002296, 269.0], [113.023201, 999.0], [174.955002, 178.0], [175.024002, 154.0], [189.626801, 94.0], [193.034805, 449.0], [237.044907, 101.0], [261.090302, 94.0], [265.181885, 224.0], [441.214905, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 69.9684 Da; putative annotation: N/A; putative formula: C2H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330595", "EXTRACTSCAN": "9056", "SCANS": "9056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-1930000000-ab328454480032fd577b"}, "peaks": [[59.012501, 12.0], [65.0382, 10.0], [67.017502, 14.0], [71.012398, 20.0], [73.028099, 14.0], [81.033203, 17.0], [93.033302, 221.0], [95.012703, 12.0], [95.049103, 29.0], [105.033302, 24.0], [107.049004, 28.0], [108.020302, 139.0], [109.027901, 26.0], [109.064598, 21.0], [111.043198, 12.0], [121.028099, 200.0], [122.035896, 189.0], [123.043701, 829.0], [123.080002, 13.0], [124.015198, 13.0], [125.023102, 16.0], [133.027405, 11.0], [135.043594, 13.0], [136.015198, 116.0], [137.022995, 20.0], [139.038803, 33.0], [149.023102, 11.0], [150.031097, 19.0], [151.026306, 12.0], [151.038696, 320.0], [151.074997, 26.0], [152.010193, 16.0], [153.054199, 10.0], [165.018005, 200.0], [165.054398, 12.0], [167.0336, 52.0], [177.054504, 15.0], [190.998093, 11.0], [195.0289, 163.0], [195.065506, 34.0], [239.019196, 999.0], [239.053894, 73.0], [239.093399, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 194.057 Da; putative annotation: N/A; putative formula: C4H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330596", "EXTRACTSCAN": "9057", "SCANS": "9057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmv-5900000000-c2c1e2e2dface4bf6a97"}, "peaks": [[59.012501, 536.0], [61.986801, 88.0], [71.012398, 524.0], [72.991699, 69.0], [73.027901, 95.0], [75.007202, 151.0], [81.033096, 30.0], [83.012398, 71.0], [85.028198, 158.0], [87.007202, 154.0], [89.023003, 883.0], [91.796997, 54.0], [91.802498, 50.0], [95.012398, 60.0], [97.028099, 58.0], [99.007103, 77.0], [101.023003, 590.0], [109.027901, 73.0], [113.023003, 449.0], [119.0336, 428.0], [121.028099, 277.0], [123.0439, 59.0], [125.023598, 62.0], [129.018295, 58.0], [135.043503, 119.0], [137.023499, 31.0], [143.033493, 81.0], [151.039505, 114.0], [153.054504, 413.0], [161.023102, 86.0], [161.043396, 117.0], [164.082108, 40.0], [175.038895, 62.0], [179.034103, 107.0], [179.054596, 114.0], [182.020905, 41.0], [191.055099, 103.0], [193.049805, 515.0], [193.068893, 37.0], [197.044601, 999.0], [197.062805, 36.0], [219.050095, 80.0], [239.054001, 34.0], [253.070602, 192.0], [257.282104, 30.0], [263.077515, 178.0], [327.106689, 159.0], [489.160492, 101.0], [503.138885, 43.0], [535.166077, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 84.9402 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:4356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330597", "EXTRACTSCAN": "9058", "SCANS": "9058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-ee5ff38f70295a717875"}, "peaks": [[60.3964, 12.0], [61.988899, 19.0], [84.821503, 11.0], [92.895203, 13.0], [100.1819, 11.0], [123.746803, 12.0], [179.109406, 68.0], [245.156296, 81.0], [271.135498, 23.0], [289.146698, 43.0], [311.2034, 90.0], [313.218903, 125.0], [330.087006, 15.0], [336.084015, 27.0], [338.0979, 14.0], [339.197998, 222.0], [354.094513, 43.0], [357.208588, 999.0], [358.103485, 13.0], [360.122314, 18.0], [374.075714, 33.0], [376.11499, 35.0], [378.13269, 61.0], [380.145813, 47.0], [394.127411, 37.0], [396.141998, 16.0], [398.150513, 34.0], [442.133087, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 477.2936 Da; putative annotation: N/A; putative formula: C23H43NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:4952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330598", "EXTRACTSCAN": "9059", "SCANS": "9059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-7930203000-118395d2f13edc2ae8ff"}, "peaks": [[59.013802, 511.0], [59.3909, 36.0], [67.816101, 50.0], [71.013901, 595.0], [71.018501, 53.0], [73.029503, 117.0], [81.192497, 34.0], [81.696404, 32.0], [81.703697, 31.0], [85.029602, 80.0], [87.008499, 33.0], [89.024399, 866.0], [101.024399, 776.0], [101.032303, 53.0], [113.024498, 355.0], [119.034897, 396.0], [125.024597, 119.0], [131.035294, 73.0], [143.035004, 120.0], [161.045593, 290.0], [179.056198, 538.0], [196.679306, 31.0], [213.185898, 44.0], [221.066803, 300.0], [263.077515, 111.0], [286.238312, 490.0], [291.34671, 31.0], [323.101593, 46.0], [401.085114, 38.0], [448.291504, 579.0], [610.345215, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 776.9152 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C5_Hand_swab_pre_Peach_Peach2:scan:68", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330599", "EXTRACTSCAN": "9060", "SCANS": "9060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5900000000-c81befc7c681a595e1c5"}, "peaks": [[59.013302, 326.0], [71.0131, 273.0], [73.029198, 70.0], [83.013397, 22.0], [85.028801, 34.0], [87.0084, 106.0], [89.0242, 421.0], [95.013397, 17.0], [97.029404, 34.0], [99.008301, 15.0], [101.024399, 388.0], [113.024597, 190.0], [119.034798, 86.0], [125.024101, 64.0], [128.035797, 999.0], [131.0354, 29.0], [143.035004, 85.0], [161.046097, 144.0], [179.057297, 217.0], [200.055893, 33.0], [203.055298, 24.0], [221.066101, 160.0], [290.0914, 20.0], [341.1091, 31.0], [365.109589, 31.0], [383.12149, 148.0], [443.147308, 18.0], [545.168091, 60.0], [827.25708, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Baicalin (delta mass: 176.0331 Da; putative annotation: N/A; putative formula: C7H12OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_36NEG:scan:3915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330600", "EXTRACTSCAN": "9061", "SCANS": "9061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-3690600000-8883ab8f5173e7e63caf"}, "peaks": [[71.013802, 37.0], [72.846199, 18.0], [74.691597, 17.0], [75.008797, 24.0], [76.644897, 15.0], [85.0298, 155.0], [87.009003, 21.0], [89.072403, 18.0], [89.411301, 15.0], [95.014099, 89.0], [99.008904, 49.0], [109.7938, 17.0], [111.986397, 15.0], [113.024696, 391.0], [117.019699, 19.0], [129.020096, 17.0], [134.105499, 27.0], [148.772202, 34.0], [148.780197, 32.0], [148.798294, 39.0], [148.806396, 17.0], [148.815308, 15.0], [148.839493, 16.0], [154.298904, 16.0], [163.013, 16.0], [173.473206, 34.0], [175.025299, 76.0], [207.764099, 17.0], [216.692001, 17.0], [226.754395, 17.0], [243.106293, 17.0], [269.046814, 999.0], [273.303497, 17.0], [389.602814, 19.0], [445.079712, 768.0], [476.525604, 19.0], [621.11261, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 60.0194 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_3:scan:2337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330601", "EXTRACTSCAN": "9062", "SCANS": "9062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hha-0425194000-411aa1db2d2f6dc42149"}, "peaks": [[73.029198, 23.0], [97.028397, 53.0], [101.022598, 108.0], [161.045197, 784.0], [179.057098, 413.0], [221.068893, 160.0], [225.079102, 161.0], [281.088806, 563.0], [341.109802, 670.0], [383.117889, 999.0], [425.126801, 166.0], [443.13559, 226.0], [503.1586, 994.0], [545.170593, 878.0], [545.198486, 188.0], [587.176819, 716.0], [605.18689, 595.0], [665.218079, 901.0], [725.275391, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 625.4888 Da; putative annotation: N-(Dodecanoyl)-1-.beta.-glucosyl-sphing-4-enine; putative formula: C36H67NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "804.545000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:LIpid_std_195_206_mix1_NEG_CE_20:scan:5339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330602", "EXTRACTSCAN": "9063", "SCANS": "9063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4l-4900001020-b7a7671710b0702443f1"}, "peaks": [[59.012699, 305.0], [71.012703, 299.0], [74.355904, 65.0], [87.007896, 94.0], [89.023499, 725.0], [90.280296, 85.0], [95.777397, 67.0], [101.023697, 475.0], [113.023903, 353.0], [119.034302, 339.0], [124.513802, 78.0], [143.034698, 346.0], [149.370804, 75.0], [152.768295, 75.0], [161.045593, 584.0], [179.056, 841.0], [191.476303, 84.0], [211.429703, 74.0], [226.338898, 80.0], [231.223907, 75.0], [378.999695, 104.0], [403.199188, 82.0], [624.484985, 137.0], [642.499084, 440.0], [724.227295, 151.0], [804.554321, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 96.021 Da; putative annotation: 3-Oxocyclobutanecarboxylic acid; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330603", "EXTRACTSCAN": "9064", "SCANS": "9064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3901000000-bfffb6a904f19a773036"}, "peaks": [[59.013699, 127.0], [63.931, 17.0], [65.169998, 18.0], [71.013702, 81.0], [75.008797, 128.0], [75.0382, 20.0], [84.426598, 18.0], [85.029404, 276.0], [87.008598, 60.0], [95.013901, 99.0], [97.029198, 54.0], [97.244904, 23.0], [99.008698, 142.0], [103.003502, 92.0], [108.0215, 30.0], [113.016502, 43.0], [113.024399, 889.0], [115.003601, 42.0], [117.019096, 42.0], [129.019699, 61.0], [157.014496, 35.0], [175.024597, 198.0], [188.045395, 28.0], [189.038406, 42.0], [189.055801, 999.0], [285.097198, 82.0], [359.694, 23.0], [365.088989, 239.0], [365.19751, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 558.1798 Da; putative annotation: 8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl hexopyranoside; putative formula: C28H30O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330604", "EXTRACTSCAN": "9065", "SCANS": "9065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03la-4921000000-ba9286038d820f315de6"}, "peaks": [[59.0126, 288.0], [67.844002, 239.0], [71.012497, 266.0], [73.028198, 393.0], [89.0233, 803.0], [96.327599, 226.0], [101.023201, 642.0], [102.758904, 290.0], [105.588799, 221.0], [107.737297, 252.0], [110.229301, 249.0], [113.0233, 685.0], [131.034103, 999.0], [131.171997, 255.0], [149.044693, 322.0], [161.044693, 605.0], [179.055405, 358.0], [221.066193, 261.0], [223.378601, 384.0], [247.246902, 243.0], [251.667404, 307.0], [310.581787, 277.0], [371.861298, 302.0], [395.1203, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 298.1081 Da; putative annotation: N/A; putative formula: C13H19N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096968_n:scan:823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330605", "EXTRACTSCAN": "9066", "SCANS": "9066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fri-6951000000-e63b8042e1828ae781d9"}, "peaks": [[51.580002, 43.0], [57.033001, 57.0], [59.012299, 449.0], [64.209099, 46.0], [71.012199, 593.0], [73.027901, 78.0], [77.536598, 49.0], [85.027901, 136.0], [89.022903, 787.0], [97.028, 78.0], [99.007202, 79.0], [101.022797, 187.0], [103.038597, 598.0], [103.328102, 53.0], [113.003899, 57.0], [113.022903, 238.0], [121.255699, 59.0], [125.023003, 364.0], [126.425301, 68.0], [129.017807, 65.0], [131.033295, 127.0], [138.030899, 140.0], [139.038803, 262.0], [143.033493, 101.0], [153.187393, 58.0], [161.044098, 365.0], [168.042206, 136.0], [169.701004, 55.0], [185.360703, 61.0], [196.018005, 274.0], [204.161804, 57.0], [215.068893, 56.0], [233.066299, 223.0], [245.081696, 73.0], [269.017487, 999.0], [289.071686, 502.0], [293.089813, 88.0], [301.094299, 282.0], [345.0979, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330606", "EXTRACTSCAN": "9067", "SCANS": "9067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6920000000-02bcb2b07db0a236a82c"}, "peaks": [[57.034302, 69.0], [59.013599, 164.0], [71.013802, 79.0], [72.992996, 20.0], [73.029297, 12.0], [75.008598, 107.0], [85.029404, 258.0], [87.008598, 70.0], [89.0243, 55.0], [95.013802, 76.0], [99.008698, 150.0], [103.003601, 82.0], [113.024399, 999.0], [115.003502, 41.0], [117.019203, 106.0], [129.019394, 62.0], [157.014603, 26.0], [175.024796, 131.0], [254.085907, 40.0], [289.056702, 416.0], [289.085907, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Gly-Gly (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330607", "EXTRACTSCAN": "9068", "SCANS": "9068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3290000000-2e12226a44a8c5e434e0"}, "peaks": [[73.040604, 95.0], [74.024696, 473.0], [74.028603, 24.0], [74.030602, 12.0], [111.020103, 31.0], [118.050797, 32.0], [141.102905, 14.0], [143.118896, 68.0], [152.070908, 12.0], [169.098206, 169.0], [187.108795, 47.0], [200.140503, 279.0], [216.024399, 12.0], [226.1194, 36.0], [226.154999, 24.0], [244.130096, 999.0], [288.156891, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pheophorbide a (delta mass: 35.9787 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330608", "EXTRACTSCAN": "9069", "SCANS": "9069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2100090000-2863c4b0e1d24fd29651"}, "peaks": [[61.987202, 437.0], [84.737999, 86.0], [107.462799, 84.0], [182.821396, 95.0], [194.543594, 86.0], [223.623001, 87.0], [445.752899, 86.0], [487.146515, 91.0], [515.248413, 999.0], [559.238586, 254.0], [573.710693, 89.0], [591.263794, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-5-((3-hydroxy-6-methyl-5-(pentofuranosyloxy)octanoyl)oxy)-6-methyloctanoic acid (delta mass: 988.5466 Da; putative annotation: N/A; putative formula: C61H84N2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1481.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_BA7_01_3323:scan:301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330609", "EXTRACTSCAN": "9070", "SCANS": "9070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0202900000-aee37ade9262465290eb"}, "peaks": [[89.023903, 18.0], [119.034798, 13.0], [149.045303, 19.0], [153.092697, 28.0], [171.0746, 12.0], [171.103607, 183.0], [189.115402, 97.0], [231.125397, 71.0], [321.157013, 277.0], [322.159088, 40.0], [325.201691, 20.0], [475.265686, 13.0], [493.26709, 999.0], [494.269104, 174.0], [495.279114, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 132.0051 Da; putative annotation: N/A; putative formula: C4H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN24c:scan:5974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330610", "EXTRACTSCAN": "9071", "SCANS": "9071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kk-9604000000-3907e3b6f9e22d54b353"}, "peaks": [[50.298698, 13.0], [50.761902, 12.0], [51.5998, 13.0], [56.737598, 14.0], [58.004398, 32.0], [59.012199, 333.0], [71.012199, 421.0], [72.991501, 51.0], [73.027802, 65.0], [75.006897, 25.0], [83.012199, 25.0], [85.027901, 122.0], [87.007103, 280.0], [88.986397, 143.0], [89.022797, 493.0], [92.192596, 35.0], [95.012398, 31.0], [96.958504, 45.0], [99.007599, 39.0], [101.022797, 468.0], [102.135902, 16.0], [103.002098, 48.0], [111.007301, 18.0], [113.022903, 266.0], [119.033401, 274.0], [121.1007, 56.0], [130.996506, 17.0], [131.033401, 31.0], [143.033295, 47.0], [149.044403, 25.0], [149.922897, 17.0], [161.043701, 52.0], [165.090607, 227.0], [179.054993, 47.0], [195.305603, 17.0], [227.128799, 30.0], [345.111694, 28.0], [345.15509, 999.0], [477.199097, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 178.0479 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:9117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330611", "EXTRACTSCAN": "9072", "SCANS": "9072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l6-6649000000-51126f75f0d841fb6a17"}, "peaks": [[50.607601, 58.0], [51.8936, 55.0], [54.691799, 52.0], [55.074402, 67.0], [55.184799, 55.0], [57.157001, 56.0], [59.013302, 84.0], [73.258904, 65.0], [83.049797, 584.0], [89.0242, 163.0], [98.858597, 70.0], [104.477402, 74.0], [105.080704, 67.0], [109.029404, 142.0], [110.246696, 66.0], [112.985703, 174.0], [121.029198, 440.0], [128.4021, 65.0], [130.378601, 83.0], [147.045395, 78.0], [169.014297, 175.0], [194.621506, 69.0], [204.079803, 87.0], [205.087097, 245.0], [219.102707, 645.0], [311.848999, 69.0], [315.585602, 82.0], [331.155914, 209.0], [341.139313, 999.0], [342.143585, 254.0], [352.726501, 76.0], [354.49881, 89.0], [379.580597, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 72.02 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:8468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330612", "EXTRACTSCAN": "9073", "SCANS": "9073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cl1-7944000000-d51b56e2b42dc26298b7"}, "peaks": [[52.677399, 91.0], [56.423401, 84.0], [58.329899, 82.0], [59.0131, 298.0], [71.013199, 150.0], [75.183998, 96.0], [79.677002, 86.0], [83.049797, 999.0], [84.974197, 93.0], [89.024101, 402.0], [98.4758, 89.0], [100.892197, 102.0], [109.029297, 159.0], [121.029404, 717.0], [125.0243, 222.0], [142.9543, 133.0], [150.689407, 102.0], [156.361801, 128.0], [161.024307, 529.0], [165.055405, 190.0], [169.014206, 454.0], [187.039902, 123.0], [190.051193, 127.0], [190.595093, 93.0], [205.0867, 743.0], [205.105804, 124.0], [206.089203, 160.0], [219.065598, 152.0], [229.675293, 108.0], [233.547806, 114.0], [245.082001, 189.0], [300.999207, 273.0], [345.075806, 104.0], [367.118195, 339.0], [368.11969, 127.0], [399.143799, 582.0], [537.81073, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 500.1153 Da; putative annotation: N/A; putative formula: C18H16N10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run172:scan:2535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330613", "EXTRACTSCAN": "9074", "SCANS": "9074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0080900003-3c4af2b906a110fe71d4"}, "peaks": [[78.958603, 11.0], [152.995697, 89.0], [227.032303, 13.0], [245.042801, 13.0], [255.232895, 871.0], [483.272614, 999.0], [983.389221, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 204.1266 Da; putative annotation: N/A; putative formula: C12H16N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330614", "EXTRACTSCAN": "9075", "SCANS": "9075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-6921000000-947a52e077ac8149de23"}, "peaks": [[50.130199, 67.0], [54.852001, 73.0], [59.012901, 268.0], [61.987301, 274.0], [71.012802, 555.0], [72.264999, 74.0], [73.028, 93.0], [74.785103, 83.0], [80.578003, 72.0], [85.028198, 241.0], [87.007797, 104.0], [89.0233, 225.0], [99.007896, 99.0], [101.023201, 171.0], [112.581398, 75.0], [113.023201, 266.0], [116.069901, 81.0], [126.5756, 84.0], [127.049896, 91.0], [128.0345, 229.0], [131.034103, 709.0], [154.062103, 70.0], [158.081299, 999.0], [191.055496, 161.0], [197.092697, 98.0], [221.1035, 492.0], [239.054993, 168.0], [263.070496, 82.0], [281.112213, 100.0], [309.146698, 107.0], [353.09079, 146.0], [353.138702, 369.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 334.2005 Da; putative annotation: N/A; putative formula: C17H26N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330615", "EXTRACTSCAN": "9076", "SCANS": "9076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5791000000-567f91e8552aeb5094fe"}, "peaks": [[59.012798, 163.0], [61.9874, 26.0], [71.012802, 359.0], [73.028503, 37.0], [85.028603, 108.0], [87.007896, 37.0], [89.023399, 216.0], [101.023399, 70.0], [112.820602, 21.0], [113.023399, 221.0], [114.055702, 27.0], [127.049896, 24.0], [128.034302, 168.0], [130.086304, 30.0], [131.033997, 340.0], [138.391403, 26.0], [143.033798, 24.0], [149.044205, 33.0], [159.066299, 112.0], [184.038193, 26.0], [197.129196, 134.0], [219.0867, 365.0], [222.842804, 25.0], [241.090393, 31.0], [241.095795, 18.0], [241.119202, 999.0], [245.066498, 29.0], [321.1091, 26.0], [333.120789, 85.0], [351.1297, 162.0], [354.168793, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 30.0625 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:7532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330616", "EXTRACTSCAN": "9077", "SCANS": "9077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-8729000000-7cfd564ad30568c662bd"}, "peaks": [[54.797901, 60.0], [57.9944, 70.0], [59.012798, 604.0], [61.987202, 78.0], [71.012802, 420.0], [74.023804, 139.0], [83.5158, 67.0], [89.0233, 589.0], [99.439598, 76.0], [101.0233, 295.0], [102.055702, 70.0], [113.0233, 197.0], [119.033798, 283.0], [126.888802, 64.0], [128.034302, 623.0], [130.086502, 126.0], [146.044403, 194.0], [149.978607, 82.0], [165.054504, 78.0], [236.282898, 83.0], [244.156403, 354.0], [258.053314, 82.0], [295.061096, 125.0], [310.083801, 999.0], [325.108795, 766.0], [343.204803, 131.0], [373.193207, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 99.0688 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:5265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330617", "EXTRACTSCAN": "9078", "SCANS": "9078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-a002cc0a3a4c42d5d227"}, "peaks": [[59.013401, 37.0], [79.9571, 44.0], [79.957497, 44.0], [82.028999, 44.0], [82.029404, 84.0], [82.029701, 125.0], [82.030098, 116.0], [82.030403, 73.0], [84.044899, 83.0], [84.045197, 136.0], [84.045601, 153.0], [84.045998, 106.0], [84.046303, 57.0], [102.054398, 38.0], [102.054901, 140.0], [102.055397, 286.0], [102.055901, 438.0], [102.056297, 424.0], [102.056801, 270.0], [102.057297, 125.0], [102.0578, 36.0], [115.086998, 67.0], [115.087601, 99.0], [115.088203, 91.0], [115.088799, 55.0], [116.070297, 73.0], [116.0709, 141.0], [116.071503, 207.0], [116.072098, 187.0], [116.072701, 115.0], [116.073303, 48.0], [127.050301, 55.0], [127.050903, 90.0], [127.051598, 98.0], [127.052299, 66.0], [128.033096, 108.0], [128.033798, 363.0], [128.0345, 687.0], [128.035202, 999.0], [128.035904, 900.0], [128.036606, 555.0], [128.037201, 237.0], [128.037903, 64.0], [146.044006, 117.0], [146.0448, 232.0], [146.0457, 353.0], [146.046494, 343.0], [146.047394, 218.0], [146.048203, 102.0], [227.104507, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 294.029 Da; putative annotation: N/A; putative formula: C16H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330618", "EXTRACTSCAN": "9079", "SCANS": "9079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-8900000000-b6fafb121355859e7575"}, "peaks": [[59.013802, 690.0], [71.014099, 999.0], [73.010597, 148.0], [73.029701, 270.0], [78.959297, 220.0], [89.024696, 576.0], [97.029999, 252.0], [99.8256, 165.0], [101.024597, 794.0], [101.602501, 141.0], [103.083504, 161.0], [106.553001, 141.0], [113.024399, 223.0], [113.580002, 155.0], [117.593201, 181.0], [118.617699, 140.0], [127.331398, 150.0], [131.035599, 278.0], [147.632294, 133.0], [149.046005, 336.0], [161.045807, 272.0], [162.360397, 140.0], [191.047806, 297.0], [201.380005, 151.0], [268.652588, 155.0], [339.070007, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 528.0808 Da; putative annotation: N/A; putative formula: C20H24N4O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330619", "EXTRACTSCAN": "9080", "SCANS": "9080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9620000000-4c79d412dc1465098b78"}, "peaks": [[55.019001, 107.0], [57.034599, 72.0], [57.901001, 37.0], [58.0061, 96.0], [58.098202, 35.0], [59.013901, 808.0], [69.034599, 72.0], [71.014, 999.0], [72.993301, 138.0], [73.0298, 216.0], [83.014099, 201.0], [85.0298, 306.0], [87.008904, 162.0], [87.814598, 37.0], [89.024597, 562.0], [91.616798, 32.0], [95.014099, 115.0], [97.0298, 134.0], [97.121597, 35.0], [99.009003, 70.0], [101.024597, 727.0], [111.007797, 40.0], [113.024498, 324.0], [119.035103, 222.0], [124.946999, 37.0], [125.024597, 77.0], [131.0354, 51.0], [143.034805, 197.0], [161.045593, 728.0], [179.050598, 590.0], [221.046005, 748.0], [254.291306, 37.0], [263.040314, 173.0], [281.047699, 83.0], [383.066711, 441.0], [425.071289, 41.0], [527.084717, 135.0], [545.088928, 80.0], [707.134521, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 706.2197 Da; putative annotation: N/A; putative formula: C36H38N2O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1047.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:5052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330620", "EXTRACTSCAN": "9081", "SCANS": "9081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0904000000-cd60eeeef8cd81672582"}, "peaks": [[73.026001, 11.0], [89.021599, 17.0], [101.023201, 60.0], [143.033707, 75.0], [161.044403, 999.0], [179.054901, 298.0], [263.079193, 111.0], [281.086395, 28.0], [341.109802, 789.0], [401.140503, 28.0], [683.2323, 41.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 114.0681 Da; putative annotation: N/A; putative formula: C6H10O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run184:scan:1166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330621", "EXTRACTSCAN": "9082", "SCANS": "9082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-5980000000-97862af2d2ddfcd7a79b"}, "peaks": [[57.0345, 20.0], [59.013699, 181.0], [71.013802, 197.0], [73.029404, 86.0], [83.013802, 46.0], [85.029404, 126.0], [87.008904, 13.0], [89.024399, 96.0], [95.014, 17.0], [99.008797, 40.0], [101.024399, 328.0], [113.024498, 212.0], [119.035004, 64.0], [125.024498, 15.0], [131.035095, 12.0], [143.035004, 55.0], [159.029907, 77.0], [161.045593, 562.0], [173.502899, 24.0], [179.056198, 22.0], [202.078796, 210.0], [202.095901, 42.0], [202.100601, 28.0], [213.113907, 10.0], [275.077515, 24.0], [275.1138, 999.0], [275.140106, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 340.1308 Da; putative annotation: N/A; putative formula: C20H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:8337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330622", "EXTRACTSCAN": "9083", "SCANS": "9083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldu-9514210000-f6187de99d8194fe23fa"}, "peaks": [[53.838402, 63.0], [53.896702, 73.0], [55.0182, 117.0], [57.033901, 82.0], [59.013199, 999.0], [59.1078, 60.0], [63.7607, 64.0], [67.887901, 74.0], [71.013298, 553.0], [72.362099, 72.0], [73.028801, 239.0], [81.855103, 68.0], [83.013496, 149.0], [85.029099, 326.0], [85.224602, 78.0], [87.0084, 107.0], [89.024002, 285.0], [91.912804, 159.0], [95.013603, 74.0], [96.2911, 70.0], [99.008499, 171.0], [101.0242, 596.0], [101.976402, 89.0], [112.985603, 187.0], [113.0243, 164.0], [121.029297, 140.0], [123.593002, 97.0], [125.0242, 224.0], [147.746094, 87.0], [160.566605, 89.0], [161.527206, 81.0], [169.014206, 581.0], [172.196899, 98.0], [217.087006, 665.0], [231.030197, 103.0], [314.115204, 97.0], [326.116791, 216.0], [327.121887, 133.0], [329.139587, 292.0], [330.141205, 95.0], [339.123505, 487.0], [340.126312, 141.0], [341.139313, 195.0], [360.642303, 113.0], [384.555786, 93.0], [419.539398, 102.0], [491.192505, 518.0], [492.194885, 338.0], [503.191193, 538.0], [504.196014, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin D1 (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230621_PGH1_ox:scan:2204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330623", "EXTRACTSCAN": "9084", "SCANS": "9084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0279000000-e7723bf28db1af2efa35"}, "peaks": [[59.013802, 35.0], [83.050201, 12.0], [109.029503, 14.0], [109.065903, 40.0], [121.065697, 11.0], [123.081596, 68.0], [135.045197, 17.0], [137.097107, 22.0], [163.1129, 25.0], [171.102493, 10.0], [175.112793, 11.0], [185.118301, 68.0], [189.128601, 11.0], [191.144104, 110.0], [193.123398, 125.0], [205.159805, 52.0], [207.139099, 37.0], [217.123505, 26.0], [219.1754, 34.0], [223.133896, 29.0], [225.149704, 24.0], [231.211807, 24.0], [235.133896, 409.0], [245.190796, 14.0], [253.144501, 237.0], [257.190704, 11.0], [265.217407, 17.0], [273.222412, 223.0], [275.201691, 199.0], [289.217285, 46.0], [291.233307, 17.0], [293.212097, 29.0], [299.201599, 16.0], [307.227997, 23.0], [317.212097, 999.0], [325.238495, 17.0], [335.222687, 739.0], [353.233398, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 190.0986 Da; putative annotation: N/A; putative formula: C6H15N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC104:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330624", "EXTRACTSCAN": "9085", "SCANS": "9085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01wf-7903000000-ac968f8998919bb779cb"}, "peaks": [[56.8409, 59.0], [56.8731, 55.0], [58.8563, 65.0], [59.012299, 308.0], [63.8437, 73.0], [66.218399, 62.0], [71.012299, 267.0], [72.9916, 527.0], [82.8535, 62.0], [85.028099, 122.0], [89.022903, 130.0], [91.905602, 120.0], [92.926804, 126.0], [96.958702, 144.0], [100.002502, 92.0], [101.023102, 133.0], [103.002296, 167.0], [107.064796, 84.0], [113.0233, 690.0], [131.033493, 97.0], [131.570908, 72.0], [134.046204, 138.0], [150.054001, 60.0], [162.839798, 96.0], [193.035004, 999.0], [197.450897, 78.0], [208.061203, 111.0], [210.425003, 66.0], [230.455704, 68.0], [311.0354, 87.0], [343.99411, 100.0], [344.641907, 71.0], [347.015015, 256.0], [383.134796, 647.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 242.1058 Da; putative annotation: N/A; putative formula: C14H14N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_K:scan:791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330625", "EXTRACTSCAN": "9086", "SCANS": "9086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-6910000000-935bbbe312e0cf3cc15b"}, "peaks": [[57.033798, 21.0], [59.012901, 357.0], [59.132401, 18.0], [61.9874, 28.0], [69.3545, 17.0], [71.0131, 144.0], [72.992401, 411.0], [73.028702, 128.0], [74.0242, 79.0], [75.008202, 34.0], [85.0289, 304.0], [89.024101, 163.0], [91.335999, 25.0], [95.013702, 42.0], [96.959602, 117.0], [99.008598, 90.0], [101.0242, 149.0], [103.003502, 245.0], [112.985603, 21.0], [113.0243, 798.0], [124.431602, 22.0], [125.596397, 24.0], [129.019501, 49.0], [131.035294, 162.0], [141.740997, 19.0], [147.046204, 26.0], [157.014206, 25.0], [165.056396, 161.0], [174.956299, 52.0], [175.024902, 108.0], [193.018005, 38.0], [193.0354, 999.0], [231.078003, 101.0], [235.049301, 26.0], [241.086594, 38.0], [250.494202, 24.0], [253.059204, 318.0], [254.061401, 32.0], [262.792786, 25.0], [299.062714, 23.0], [303.144806, 28.0], [314.247803, 26.0], [321.046997, 99.0], [349.050995, 25.0], [389.257904, 29.0], [435.187103, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 114.0312 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_G8:scan:81", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330626", "EXTRACTSCAN": "9087", "SCANS": "9087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r09-7910000000-c2dec516aca2f8f0f95e"}, "peaks": [[57.033699, 278.0], [58.209499, 138.0], [59.013199, 999.0], [68.994598, 139.0], [71.013199, 510.0], [72.9925, 164.0], [75.6119, 164.0], [83.013298, 126.0], [85.029198, 235.0], [89.024002, 715.0], [90.031303, 139.0], [99.044701, 220.0], [101.024101, 558.0], [111.081802, 160.0], [112.985703, 339.0], [113.024498, 499.0], [118.051399, 144.0], [119.034798, 280.0], [124.737297, 124.0], [125.024399, 240.0], [125.0606, 146.0], [127.040497, 231.0], [129.047699, 150.0], [137.024094, 164.0], [145.086899, 155.0], [151.039795, 328.0], [151.075607, 177.0], [153.055496, 193.0], [155.071198, 206.0], [157.086807, 324.0], [167.034805, 300.0], [189.128601, 169.0], [280.600311, 163.0], [281.940887, 140.0], [289.072388, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:10266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330627", "EXTRACTSCAN": "9088", "SCANS": "9088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005a-5298000000-0d8b6b7d054093fd1f48"}, "peaks": [[57.033699, 113.0], [83.049698, 834.0], [84.053001, 41.0], [109.029297, 52.0], [121.029297, 245.0], [122.032898, 17.0], [147.044998, 80.0], [179.071503, 30.0], [201.017197, 18.0], [205.086807, 438.0], [206.090195, 64.0], [217.087296, 12.0], [227.059204, 14.0], [227.068893, 999.0], [228.072296, 142.0], [327.123901, 337.0], [328.127014, 91.0], [349.106689, 845.0], [349.128601, 11.0], [350.110504, 228.0], [351.091095, 12.0], [351.111908, 12.0], [369.092987, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 224.089 Da; putative annotation: N/A; putative formula: C12H18P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330628", "EXTRACTSCAN": "9089", "SCANS": "9089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-53f4b9d251df933657aa"}, "peaks": [[51.7066, 37.0], [55.629398, 31.0], [64.047897, 36.0], [73.0289, 45.0], [83.050003, 45.0], [87.5, 36.0], [93.034401, 232.0], [99.008499, 62.0], [99.044899, 51.0], [111.045097, 151.0], [113.0242, 55.0], [125.202202, 43.0], [137.024704, 75.0], [155.035095, 150.0], [155.088806, 37.0], [159.699402, 39.0], [163.788803, 38.0], [173.045303, 999.0], [174.048904, 122.0], [182.694, 47.0], [191.055603, 49.0], [226.111099, 39.0], [228.215805, 49.0], [269.710907, 41.0], [275.208313, 41.0], [331.0672, 45.0], [343.585114, 49.0], [355.458588, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 151.8122 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.837000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:5769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330629", "EXTRACTSCAN": "9090", "SCANS": "9090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-5d9fd6f542488fa1980e"}, "peaks": [[57.032902, 33.0], [59.012402, 176.0], [71.012398, 53.0], [72.991402, 15.0], [75.007202, 107.0], [76.959602, 12.0], [85.027802, 354.0], [87.007004, 38.0], [89.022797, 18.0], [95.012199, 146.0], [99.006897, 129.0], [103.0019, 83.0], [111.006699, 11.0], [112.936302, 303.0], [113.022697, 999.0], [114.026199, 15.0], [114.933296, 157.0], [115.001602, 28.0], [115.026901, 20.0], [117.017502, 64.0], [129.017395, 39.0], [157.011703, 25.0], [175.022995, 248.0], [177.026901, 12.0], [223.253799, 17.0], [288.968506, 158.0], [290.965515, 80.0], [326.9422, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 352.2626 Da; putative annotation: N/A; putative formula: C22H32N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098424_n:scan:1747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330630", "EXTRACTSCAN": "9091", "SCANS": "9091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-7901010000-3e5c0da5c8966a9799d3"}, "peaks": [[57.0331, 59.0], [59.009899, 22.0], [59.012402, 263.0], [61.228802, 22.0], [71.012497, 141.0], [72.991699, 37.0], [73.027901, 52.0], [75.007301, 138.0], [78.957802, 17.0], [83.048203, 28.0], [85.028099, 448.0], [87.007202, 71.0], [89.022797, 68.0], [92.683701, 20.0], [95.012497, 167.0], [97.0644, 23.0], [99.007401, 200.0], [103.002197, 80.0], [109.028, 26.0], [111.0802, 43.0], [113.023003, 999.0], [113.3927, 19.0], [115.002197, 53.0], [115.075302, 57.0], [117.017899, 71.0], [121.028, 36.0], [125.095802, 113.0], [125.205299, 22.0], [129.018295, 95.0], [135.044098, 67.0], [139.111801, 22.0], [162.108307, 19.0], [169.086594, 23.0], [171.102203, 65.0], [173.082199, 19.0], [175.024002, 157.0], [183.102295, 22.0], [185.117294, 28.0], [187.097504, 100.0], [201.113297, 31.0], [211.133194, 36.0], [215.130707, 29.0], [217.105698, 20.0], [243.1259, 25.0], [265.145813, 25.0], [336.230713, 58.0], [351.254486, 278.0], [527.28363, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 386.2837 Da; putative annotation: N/A; putative formula: C26H34N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El15644_23:scan:3134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330631", "EXTRACTSCAN": "9092", "SCANS": "9092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6903060000-62c3169eccdd1cb69606"}, "peaks": [[54.988701, 10.0], [57.033401, 11.0], [57.384102, 10.0], [59.012798, 89.0], [62.366501, 18.0], [62.3703, 19.0], [62.4818, 11.0], [64.328903, 11.0], [71.012703, 74.0], [72.991798, 16.0], [75.007698, 108.0], [80.963799, 16.0], [85.028397, 303.0], [85.034302, 12.0], [87.007698, 55.0], [89.023003, 36.0], [95.012802, 69.0], [99.007698, 131.0], [101.023201, 13.0], [103.002502, 84.0], [111.007004, 14.0], [112.984596, 41.0], [113.002998, 12.0], [113.0233, 765.0], [113.036903, 15.0], [114.026398, 19.0], [115.002197, 37.0], [117.017899, 79.0], [120.0112, 18.0], [129.018295, 55.0], [157.013, 17.0], [158.962708, 11.0], [175.024002, 209.0], [216.852905, 16.0], [216.871994, 18.0], [237.285507, 11.0], [277.217987, 14.0], [341.248199, 71.0], [349.261108, 13.0], [355.263794, 45.0], [367.263397, 180.0], [368.268311, 17.0], [385.274597, 138.0], [386.279999, 13.0], [391.25061, 10.0], [451.35379, 10.0], [543.292114, 11.0], [560.294983, 13.0], [561.307373, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 410.3173 Da; putative annotation: N/A; putative formula: C22H43N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_29:scan:2319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330632", "EXTRACTSCAN": "9093", "SCANS": "9093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rj-5900020000-646910bcc0f98cb5d8d5"}, "peaks": [[57.033401, 29.0], [59.012798, 135.0], [65.037201, 18.0], [65.040298, 22.0], [66.643303, 15.0], [67.548203, 13.0], [68.9944, 30.0], [71.012802, 119.0], [72.991798, 26.0], [73.028297, 13.0], [75.003098, 20.0], [75.007599, 312.0], [83.123299, 12.0], [85.022499, 15.0], [85.028397, 457.0], [87.007599, 92.0], [89.0233, 91.0], [95.012604, 128.0], [99.007599, 210.0], [103.002502, 78.0], [104.9002, 14.0], [112.984497, 149.0], [113.0233, 999.0], [114.026604, 30.0], [115.002502, 57.0], [117.018204, 132.0], [129.018005, 76.0], [132.606094, 12.0], [149.059692, 708.0], [150.062805, 30.0], [156.397598, 14.0], [157.012894, 51.0], [166.985107, 15.0], [175.023804, 270.0], [185.946899, 16.0], [229.324203, 13.0], [279.231995, 17.0], [280.2341, 14.0], [313.527893, 15.0], [362.497711, 12.0], [394.288788, 20.0], [409.310394, 223.0], [410.315399, 28.0], [499.272186, 14.0], [524.14502, 14.0], [567.331299, 18.0], [585.342773, 705.0], [585.449585, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 400.2587 Da; putative annotation: N/A; putative formula: C21H32N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_GF_2:scan:3184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330633", "EXTRACTSCAN": "9094", "SCANS": "9094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-3902020000-134acb4983a8a929f982"}, "peaks": [[54.7132, 12.0], [57.033401, 13.0], [59.012901, 98.0], [63.919701, 18.0], [63.922699, 13.0], [68.994598, 153.0], [69.390404, 13.0], [71.012703, 106.0], [72.992302, 16.0], [73.028397, 14.0], [75.007698, 175.0], [78.957603, 17.0], [85.028397, 324.0], [87.007401, 84.0], [89.023201, 43.0], [95.012703, 112.0], [99.007797, 149.0], [103.002602, 88.0], [110.859802, 12.0], [112.984596, 434.0], [112.998398, 21.0], [113.023399, 999.0], [113.031403, 13.0], [113.042503, 18.0], [114.026604, 24.0], [115.002701, 22.0], [117.018204, 86.0], [129.018097, 63.0], [130.085907, 38.0], [130.861206, 12.0], [136.052002, 25.0], [139.002502, 20.0], [149.059692, 723.0], [150.063095, 35.0], [152.994904, 18.0], [157.013199, 40.0], [175.023895, 397.0], [267.071411, 24.0], [294.039001, 19.0], [355.264099, 191.0], [356.265015, 16.0], [367.002014, 14.0], [399.253296, 648.0], [400.257202, 100.0], [456.214905, 13.0], [461.275391, 98.0], [462.280396, 14.0], [513.284119, 29.0], [557.268921, 23.0], [575.28479, 696.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 152.0474 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330634", "EXTRACTSCAN": "9095", "SCANS": "9095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5928000000-0ecd4dc42f7f4f19b39a"}, "peaks": [[59.013699, 114.0], [71.013702, 202.0], [73.029404, 99.0], [83.013802, 41.0], [85.029404, 131.0], [87.008698, 10.0], [89.024399, 23.0], [95.013901, 18.0], [99.008797, 44.0], [101.024399, 315.0], [113.024498, 184.0], [125.024498, 13.0], [129.019394, 11.0], [143.035004, 28.0], [151.040207, 21.0], [153.055695, 12.0], [159.029907, 71.0], [161.045593, 383.0], [202.078796, 29.0], [269.103088, 236.0], [313.092896, 999.0], [313.110687, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301372_JF_TREC_SW_SPE_DOM_RSC_LSI_02_PPL_2_Neg:scan:1805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330635", "EXTRACTSCAN": "9096", "SCANS": "9096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0920000000-40b31cf2a5251f10d923"}, "peaks": [[65.002296, 45.0], [83.012703, 29.0], [107.012901, 132.0], [123.080597, 10.0], [125.005798, 45.0], [151.002899, 999.0], [167.016495, 22.0], [167.071396, 15.0], [167.106598, 25.0], [169.013901, 25.0], [178.998001, 24.0], [211.024399, 297.0], [211.062897, 34.0], [211.095901, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 147.0441 Da; putative annotation: N/A; putative formula: C5H10NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330636", "EXTRACTSCAN": "9097", "SCANS": "9097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmi-6912000000-ca241b5bc3251d72cde8"}, "peaks": [[57.033501, 109.0], [59.012798, 735.0], [71.012802, 358.0], [72.992104, 358.0], [75.007797, 266.0], [80.964302, 199.0], [83.013, 144.0], [85.028503, 438.0], [87.007896, 237.0], [89.023399, 242.0], [95.012802, 114.0], [96.959099, 308.0], [97.028603, 177.0], [99.007896, 202.0], [100.039398, 999.0], [101.023399, 507.0], [103.0028, 120.0], [103.919403, 141.0], [110.023903, 145.0], [110.060303, 97.0], [111.007797, 114.0], [111.044403, 98.0], [112.039597, 363.0], [113.023399, 586.0], [119.033897, 243.0], [124.039597, 152.0], [125.023697, 153.0], [126.055298, 119.0], [127.039497, 206.0], [128.034607, 119.0], [129.018799, 110.0], [140.034607, 101.0], [142.050507, 157.0], [154.0504, 113.0], [164.070999, 109.0], [173.097, 106.0], [174.955597, 243.0], [175.076004, 139.0], [189.040298, 146.0], [192.102905, 97.0], [202.072006, 295.0], [217.087402, 108.0], [234.114304, 104.0], [235.097305, 117.0], [262.108185, 98.0], [366.056885, 96.0], [366.084503, 324.0], [366.142609, 274.0], [367.069092, 233.0], [367.127197, 476.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 254.1151 Da; putative annotation: N/A; putative formula: C13H18O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:1644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330637", "EXTRACTSCAN": "9098", "SCANS": "9098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-9630100000-7d43cb0b5efebf6ab08e"}, "peaks": [[54.881199, 30.0], [55.018101, 111.0], [56.785801, 32.0], [57.033901, 57.0], [57.4813, 30.0], [58.005199, 54.0], [58.094299, 27.0], [59.013199, 195.0], [71.013397, 810.0], [72.992897, 66.0], [73.028999, 243.0], [83.013603, 222.0], [83.832901, 34.0], [85.029297, 383.0], [89.0242, 124.0], [94.540802, 33.0], [95.013199, 62.0], [97.029503, 40.0], [99.008698, 116.0], [101.024498, 745.0], [103.040298, 42.0], [113.024399, 264.0], [118.693901, 31.0], [119.034698, 48.0], [125.0243, 84.0], [126.706703, 31.0], [131.034805, 41.0], [143.035095, 48.0], [159.029999, 57.0], [161.045593, 418.0], [229.071106, 36.0], [269.103088, 999.0], [274.813385, 33.0], [314.727295, 37.0], [415.160706, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-5-((3-hydroxy-6-methyl-5-(pentofuranosyloxy)octanoyl)oxy)-6-methyloctanoic acid (delta mass: 494.2713 Da; putative annotation: N/A; putative formula: C30H35N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_BA7_01_3323:scan:299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330638", "EXTRACTSCAN": "9099", "SCANS": "9099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0203900000-43bdcc0c2ae7afe715f4"}, "peaks": [[89.026802, 15.0], [149.047104, 20.0], [153.093597, 68.0], [171.104294, 179.0], [172.105896, 11.0], [189.1147, 76.0], [231.125702, 81.0], [321.157013, 449.0], [322.162109, 25.0], [325.200989, 29.0], [475.256989, 25.0], [493.267609, 999.0], [494.269409, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 424.1522 Da; putative annotation: N/A; putative formula: C24H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3114:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330639", "EXTRACTSCAN": "9100", "SCANS": "9100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0209800000-f0ae75352b6b198bad0f"}, "peaks": [[131.086395, 59.0], [145.065598, 84.0], [147.082993, 25.0], [175.075806, 14.0], [177.092102, 102.0], [189.054794, 19.0], [189.090302, 16.0], [201.057098, 13.0], [203.072006, 52.0], [279.138885, 18.0], [305.118286, 17.0], [307.171204, 20.0], [319.135406, 55.0], [323.130707, 99.0], [335.167114, 656.0], [336.170593, 39.0], [352.131287, 11.0], [379.158386, 275.0], [423.146301, 999.0], [424.152893, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d-14:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330640", "EXTRACTSCAN": "9101", "SCANS": "9101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0910000000-ad79a4abb36f16fc5d0e"}, "peaks": [[107.036301, 237.0], [108.044601, 32.0], [164.016907, 69.0], [164.070801, 999.0], [165.074203, 44.0], [208.007797, 14.0], [208.061005, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 167.0341 Da; putative annotation: N/A; putative formula: C7HN7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_A:scan:449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330641", "EXTRACTSCAN": "9102", "SCANS": "9102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-f2e2f497dd7bf44d7fab"}, "peaks": [[59.012901, 405.0], [71.0131, 193.0], [72.992401, 671.0], [73.028702, 92.0], [85.0289, 142.0], [89.023804, 162.0], [101.024101, 88.0], [102.779099, 91.0], [103.003601, 147.0], [113.0243, 665.0], [131.0354, 110.0], [154.996506, 344.0], [164.927795, 108.0], [172.990997, 999.0], [193.034897, 665.0], [212.963593, 141.0], [321.495911, 115.0], [360.069885, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 424.0799 Da; putative annotation: N/A; putative formula: C25H17N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:1296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330642", "EXTRACTSCAN": "9103", "SCANS": "9103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1911000000-8ab565049fbb67ec5883"}, "peaks": [[52.645901, 16.0], [53.623501, 15.0], [54.462799, 16.0], [57.6628, 16.0], [59.0135, 42.0], [59.638599, 16.0], [60.465801, 16.0], [66.978996, 19.0], [71.013603, 37.0], [72.992897, 73.0], [73.029297, 61.0], [85.029297, 44.0], [87.008202, 40.0], [89.0243, 28.0], [100.040298, 55.0], [101.024399, 108.0], [102.979202, 21.0], [103.040298, 48.0], [113.024498, 207.0], [119.034798, 62.0], [121.240402, 17.0], [129.019302, 135.0], [131.034897, 346.0], [140.035507, 27.0], [141.362, 20.0], [142.050797, 118.0], [157.014206, 111.0], [162.022003, 19.0], [173.046005, 37.0], [173.986603, 48.0], [175.024597, 999.0], [183.178894, 20.0], [184.153793, 19.0], [186.662903, 21.0], [202.072205, 25.0], [220.082993, 33.0], [220.975296, 19.0], [224.023895, 32.0], [241.976395, 241.0], [318.08371, 23.0], [325.198914, 20.0], [355.035614, 119.0], [396.115295, 164.0], [442.809387, 21.0], [480.136414, 48.0], [481.562286, 23.0], [574.306274, 28.0], [599.194214, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 293.0008 Da; putative annotation: N/A; putative formula: C13H3N5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330643", "EXTRACTSCAN": "9104", "SCANS": "9104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-4910000000-baf134f630484c30fad5"}, "peaks": [[59.013599, 158.0], [71.013702, 92.0], [72.992897, 248.0], [78.369102, 52.0], [84.791, 50.0], [85.029297, 226.0], [89.024399, 171.0], [92.062798, 73.0], [95.013702, 66.0], [101.0242, 79.0], [102.175003, 50.0], [103.003502, 198.0], [113.024399, 797.0], [131.034897, 111.0], [133.014297, 68.0], [175.025406, 160.0], [193.035507, 999.0], [196.059006, 56.0], [213.285904, 58.0], [247.625702, 62.0], [262.856812, 56.0], [266.013702, 254.0], [277.163605, 53.0], [310.004608, 68.0], [404.958496, 57.0], [424.832214, 55.0], [486.243408, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 180.0636 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:3054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330644", "EXTRACTSCAN": "9105", "SCANS": "9105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0793000000-e5cae4aa1678f0c5f6ee"}, "peaks": [[89.019203, 55.0], [89.026497, 18.0], [100.034599, 88.0], [100.042099, 117.0], [116.0494, 378.0], [142.067398, 174.0], [178.923798, 104.0], [185.111496, 53.0], [185.123596, 132.0], [229.100296, 999.0], [229.125702, 88.0], [251.080399, 216.0], [318.983887, 70.0], [328.946808, 141.0], [341.112701, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 796.4238 Da; putative annotation: N/A; putative formula: C54H56N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1116.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330645", "EXTRACTSCAN": "9106", "SCANS": "9106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0609000000-5e7b8b58ae8536f76686"}, "peaks": [[126.091003, 13.0], [130.085999, 46.0], [161.095993, 14.0], [163.111603, 603.0], [191.106705, 15.0], [276.196594, 68.0], [320.186493, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 172.0467 Da; putative annotation: N/A; putative formula: C6H8N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:1351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330646", "EXTRACTSCAN": "9107", "SCANS": "9107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-6920000000-9d27153c4dc9a868e419"}, "peaks": [[59.012299, 26.0], [64.951103, 41.0], [68.994301, 20.0], [71.012299, 144.0], [74.023102, 24.0], [78.957397, 61.0], [79.956001, 19.0], [84.044098, 18.0], [87.007301, 21.0], [88.038696, 102.0], [89.022797, 999.0], [90.0261, 157.0], [96.007698, 20.0], [96.968102, 53.0], [97.038902, 19.0], [98.023201, 24.0], [99.007103, 98.0], [103.9188, 37.0], [111.018204, 265.0], [112.021599, 18.0], [112.983902, 59.0], [115.001801, 265.0], [115.0495, 313.0], [116.033096, 54.0], [124.005501, 347.0], [126.001801, 23.0], [128.0336, 163.0], [129.0177, 22.0], [132.028305, 83.0], [141.992493, 28.0], [145.011795, 25.0], [145.059906, 178.0], [146.044006, 252.0], [147.028397, 64.0], [148.042007, 74.0], [149.045197, 107.0], [162.021301, 17.0], [173.007599, 30.0], [173.964706, 84.0], [187.070602, 156.0], [225.087708, 21.0], [231.060699, 42.0], [242.024307, 23.0], [243.061905, 33.0], [243.966599, 27.0], [260.997009, 45.0], [261.073303, 356.0], [261.1073, 32.0], [261.143585, 36.0], [261.219086, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 296.1984 Da; putative annotation: N/A; putative formula: C17H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330647", "EXTRACTSCAN": "9108", "SCANS": "9108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cki-9300300000-71df58f81395cf5c05a9"}, "peaks": [[55.018299, 35.0], [57.034, 19.0], [58.005199, 34.0], [59.013199, 999.0], [71.013298, 530.0], [72.992599, 81.0], [73.0289, 76.0], [75.0084, 17.0], [77.357903, 13.0], [83.013603, 53.0], [85.029198, 195.0], [87.008499, 213.0], [89.0242, 322.0], [93.034401, 20.0], [95.013802, 35.0], [99.009003, 35.0], [101.024498, 274.0], [113.024399, 178.0], [119.035004, 110.0], [133.065399, 22.0], [135.045502, 36.0], [143.034698, 35.0], [159.029099, 25.0], [161.024796, 22.0], [161.045593, 331.0], [161.058594, 17.0], [173.060501, 23.0], [179.056396, 113.0], [235.872101, 15.0], [253.180603, 30.0], [263.741089, 17.0], [415.2341, 981.0], [431.150208, 23.0], [475.142303, 76.0], [475.345215, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 178.0354 Da; putative annotation: N/A; putative formula: C4H2N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:1356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330648", "EXTRACTSCAN": "9109", "SCANS": "9109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-8077d8523cd3ba916538"}, "peaks": [[133.028305, 201.0], [134.035995, 18.0], [135.044006, 56.0], [137.023407, 17.0], [161.023407, 21.0], [177.018494, 85.0], [178.026398, 33.0], [179.034103, 95.0], [193.049896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 1053.5511 Da; putative annotation: N/A; putative formula: C59H75N9O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1202.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_2:scan:1717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330649", "EXTRACTSCAN": "9110", "SCANS": "9110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q1-9700000000-fa8a59146237e56af4f5"}, "peaks": [[50.225201, 55.0], [59.012501, 414.0], [63.686001, 64.0], [71.012398, 554.0], [73.028198, 136.0], [79.769997, 60.0], [83.0121, 104.0], [85.028099, 611.0], [89.022903, 555.0], [91.8638, 117.0], [91.8685, 71.0], [99.0075, 773.0], [100.039001, 260.0], [101.023003, 256.0], [103.194199, 67.0], [112.385803, 79.0], [113.023201, 881.0], [122.027298, 65.0], [131.0336, 999.0], [149.044296, 155.0], [191.055405, 288.0], [202.071793, 117.0], [206.738403, 80.0], [491.894714, 86.0], [922.960571, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 197.1025 Da; putative annotation: N/A; putative formula: C6H11N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B6:scan:4660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330650", "EXTRACTSCAN": "9111", "SCANS": "9111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1291100000-ae6d4840507f8c99607b"}, "peaks": [[50.391102, 17.0], [56.816502, 15.0], [57.034599, 15.0], [58.654598, 17.0], [59.014099, 25.0], [60.356998, 18.0], [68.007103, 15.0], [72.993401, 38.0], [75.009102, 16.0], [78.919197, 24.0], [80.916603, 18.0], [85.029999, 16.0], [96.960602, 23.0], [109.066597, 22.0], [111.046303, 19.0], [113.025398, 16.0], [115.040703, 18.0], [116.928398, 23.0], [121.437698, 14.0], [125.873596, 40.0], [126.905602, 23.0], [127.871597, 22.0], [160.843201, 114.0], [162.840607, 82.0], [166.086899, 21.0], [225.116592, 32.0], [239.082794, 33.0], [253.099503, 235.0], [267.114105, 129.0], [268.122986, 999.0], [268.160095, 25.0], [312.112701, 239.0], [434.175903, 48.0], [466.235107, 98.0], [478.15979, 19.0], [492.201813, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ibuprofen .beta.-D-glucuronide (delta mass: 297.1081 Da; putative annotation: N/A; putative formula: C11H25NO2P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "678.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330651", "EXTRACTSCAN": "9112", "SCANS": "9112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mu-9800000000-c1546a4e0fc430ae621f"}, "peaks": [[57.033199, 77.0], [59.012501, 485.0], [60.7882, 26.0], [69.268799, 27.0], [71.012497, 247.0], [72.9916, 261.0], [73.027901, 72.0], [75.007301, 93.0], [75.9086, 36.0], [82.249802, 31.0], [85.028, 796.0], [87.0075, 50.0], [89.023003, 156.0], [95.012299, 174.0], [99.007401, 221.0], [101.023003, 87.0], [102.9963, 35.0], [103.001999, 210.0], [113.022903, 999.0], [117.017799, 126.0], [129.018204, 96.0], [131.033997, 41.0], [133.012894, 61.0], [159.116302, 241.0], [159.277802, 34.0], [175.023697, 195.0], [193.034393, 553.0], [205.123596, 157.0], [224.751907, 41.0], [381.155304, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ISOCITRIC ACID (delta mass: 161.8572 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.877000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4a-SA3-CC:scan:5930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330652", "EXTRACTSCAN": "9113", "SCANS": "9113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-59e54eab604f8e16f304"}, "peaks": [[72.9916, 22.0], [73.027702, 11.0], [85.027901, 144.0], [92.109802, 16.0], [101.0233, 11.0], [111.007401, 999.0], [117.017998, 21.0], [129.018005, 87.0], [135.043793, 21.0], [154.997406, 188.0], [172.992798, 14.0], [173.008102, 358.0], [179.033798, 47.0], [191.018906, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Ser (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_171NEG:scan:2566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330653", "EXTRACTSCAN": "9114", "SCANS": "9114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-4290000000-917b24286275b0c2ee25"}, "peaks": [[50.630001, 38.0], [51.126499, 36.0], [51.199699, 31.0], [54.682701, 33.0], [54.9398, 40.0], [55.235401, 37.0], [57.216999, 39.0], [69.0942, 35.0], [74.025101, 133.0], [81.955299, 43.0], [85.0411, 146.0], [88.758003, 32.0], [91.055801, 98.0], [91.853104, 37.0], [97.041298, 112.0], [99.056801, 47.0], [99.990303, 33.0], [104.370399, 38.0], [111.020798, 74.0], [117.253998, 38.0], [136.523804, 42.0], [142.621399, 33.0], [143.047195, 98.0], [172.078201, 76.0], [173.475403, 68.0], [177.105194, 67.0], [189.105103, 90.0], [203.084305, 38.0], [221.083893, 47.0], [221.095398, 760.0], [238.011795, 39.0], [251.091599, 82.0], [251.106293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pantothenic acid (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330654", "EXTRACTSCAN": "9115", "SCANS": "9115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-3490000000-3317669170c4d56de3be"}, "peaks": [[71.013802, 46.0], [71.050102, 86.0], [88.040298, 341.0], [99.045197, 40.0], [101.024399, 22.0], [112.040604, 18.0], [113.024597, 12.0], [116.071701, 26.0], [129.055893, 12.0], [146.082306, 676.0], [146.089706, 13.0], [173.494995, 16.0], [173.503906, 20.0], [202.078796, 290.0], [202.095901, 46.0], [202.100906, 35.0], [202.107605, 20.0], [218.103394, 999.0], [218.114502, 13.0], [242.1035, 29.0], [260.114105, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 426.3875 Da; putative annotation: N/A; putative formula: C30H50O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray056_MX746019_negLIPIDS_26-026:scan:262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330655", "EXTRACTSCAN": "9116", "SCANS": "9116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4900122000-eb2df26a8171ec35da22"}, "peaks": [[59.014, 152.0], [71.014198, 85.0], [75.008698, 266.0], [75.014801, 62.0], [85.0299, 356.0], [87.007301, 98.0], [95.013, 115.0], [95.016701, 63.0], [99.008797, 230.0], [113.024002, 999.0], [113.032204, 176.0], [115.004303, 69.0], [115.006699, 75.0], [117.020103, 202.0], [129.018906, 70.0], [147.029297, 55.0], [157.013397, 233.0], [163.075897, 58.0], [169.086502, 62.0], [175.009506, 61.0], [175.0168, 124.0], [175.024902, 399.0], [214.046295, 94.0], [214.0513, 179.0], [307.257599, 76.0], [307.268799, 55.0], [321.214203, 57.0], [378.855988, 54.0], [405.402008, 54.0], [429.374207, 309.0], [429.387787, 81.0], [467.310486, 60.0], [523.257996, 58.0], [524.445923, 61.0], [555.440002, 71.0], [558.458374, 57.0], [567.36908, 111.0], [568.375916, 98.0], [573.450928, 59.0], [583.237122, 54.0], [585.406189, 57.0], [587.392212, 110.0], [587.404785, 81.0], [601.245422, 83.0], [601.408508, 134.0], [601.418213, 105.0], [601.42688, 116.0], [601.438416, 97.0], [601.445496, 91.0], [601.481384, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 404.0691 Da; putative annotation: N/A; putative formula: C19H12N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330656", "EXTRACTSCAN": "9117", "SCANS": "9117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0970200000-691fa687f9ea2bde0904"}, "peaks": [[81.033096, 78.0], [83.012398, 30.0], [93.033203, 60.0], [119.048798, 73.0], [123.0439, 235.0], [124.047203, 12.0], [125.023201, 158.0], [135.044205, 12.0], [149.023193, 20.0], [151.002106, 24.0], [167.033997, 815.0], [168.037201, 56.0], [179.034103, 104.0], [189.016006, 48.0], [189.054092, 11.0], [191.0336, 13.0], [273.076996, 999.0], [274.080505, 149.0], [295.058899, 204.0], [296.061493, 26.0], [313.068512, 12.0], [363.045685, 49.0], [435.129791, 187.0], [436.132385, 53.0], [457.112305, 116.0], [458.114502, 35.0], [503.115906, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 4.9605 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330657", "EXTRACTSCAN": "9118", "SCANS": "9118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9800000000-d0bc9f24f209c65e6aaf"}, "peaks": [[59.012501, 290.0], [61.008801, 56.0], [61.987, 91.0], [71.012497, 138.0], [72.991699, 92.0], [75.007202, 220.0], [78.957497, 245.0], [79.956001, 60.0], [80.963699, 75.0], [85.008904, 61.0], [85.028198, 82.0], [87.007301, 779.0], [89.022903, 133.0], [92.926598, 466.0], [94.923599, 316.0], [96.920799, 59.0], [96.958702, 727.0], [96.968002, 140.0], [98.0597, 163.0], [99.007401, 98.0], [100.038902, 109.0], [101.023201, 130.0], [101.034302, 56.0], [111.018501, 93.0], [113.023003, 106.0], [113.034302, 56.0], [115.019501, 56.0], [116.016197, 41.0], [119.033897, 58.0], [124.006203, 184.0], [124.990196, 63.0], [129.018204, 56.0], [135.028595, 535.0], [138.969406, 999.0], [140.965195, 48.0], [145.097305, 43.0], [154.061096, 136.0], [161.025101, 174.0], [165.039505, 93.0], [170.044693, 79.0], [180.980103, 212.0], [195.050507, 77.0], [198.990997, 681.0], [203.036896, 55.0], [211.033096, 45.0], [233.047104, 80.0], [263.058594, 48.0], [295.085297, 65.0], [300.039703, 407.0], [301.042297, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 152.1204 Da; putative annotation: N/A; putative formula: C10H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330658", "EXTRACTSCAN": "9119", "SCANS": "9119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9420000000-82b75db0cdcdd4a4b878"}, "peaks": [[51.397099, 63.0], [52.701302, 63.0], [53.326698, 61.0], [57.0331, 73.0], [59.012501, 999.0], [71.012299, 470.0], [72.991699, 760.0], [73.028, 262.0], [75.007301, 239.0], [80.520103, 62.0], [85.028099, 706.0], [87.007202, 138.0], [89.023102, 289.0], [89.915802, 73.0], [95.012199, 73.0], [99.007103, 122.0], [101.022903, 211.0], [101.139297, 76.0], [103.002197, 356.0], [113.023102, 866.0], [113.095802, 219.0], [131.033798, 126.0], [141.256699, 77.0], [169.0849, 100.0], [175.039001, 104.0], [193.034393, 231.0], [226.801697, 78.0], [231.302902, 85.0], [250.0849, 446.0], [265.108398, 487.0], [345.1539, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 699.5577 Da; putative annotation: N/A; putative formula: C39H77N3O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.603000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:14242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330659", "EXTRACTSCAN": "9120", "SCANS": "9120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-7930000000-5c66a56f81bacab28fc3"}, "peaks": [[69.032898, 16.0], [71.012299, 741.0], [72.991501, 31.0], [73.027901, 184.0], [75.007103, 12.0], [78.957497, 58.0], [81.032898, 13.0], [83.012299, 64.0], [85.027901, 111.0], [87.007103, 165.0], [87.043503, 20.0], [89.022797, 999.0], [95.012199, 56.0], [96.958099, 11.0], [97.027802, 87.0], [99.007202, 41.0], [99.043503, 11.0], [101.022697, 856.0], [107.032997, 15.0], [111.006897, 21.0], [113.022697, 433.0], [115.038101, 26.0], [119.033203, 239.0], [125.022598, 81.0], [129.017395, 13.0], [131.033096, 70.0], [141.016602, 38.0], [143.033096, 333.0], [149.043396, 33.0], [152.993896, 48.0], [155.032898, 15.0], [161.043594, 383.0], [179.054199, 558.0], [203.054306, 12.0], [221.064804, 622.0], [222.068298, 13.0], [223.000305, 11.0], [237.2202, 25.0], [241.010193, 68.0], [245.065796, 30.0], [254.247803, 14.0], [255.231094, 50.0], [263.075592, 106.0], [279.230988, 66.0], [280.263702, 39.0], [281.245392, 25.0], [283.262512, 62.0], [536.502014, 38.0], [698.554382, 109.0], [860.607178, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 320.2319 Da; putative annotation: N/A; putative formula: C16H28N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D1_TF_B_Lip_Neg:scan:1083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330660", "EXTRACTSCAN": "9121", "SCANS": "9121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-b2e505b4d1c26ac902cf"}, "peaks": [[90.079697, 18.0], [94.337303, 16.0], [103.1045, 17.0], [105.035004, 15.0], [110.559502, 19.0], [126.620399, 17.0], [144.044495, 193.0], [147.289093, 27.0], [147.297195, 30.0], [147.307007, 68.0], [147.317703, 58.0], [147.326996, 37.0], [147.335602, 22.0], [159.031494, 50.0], [163.990906, 21.0], [170.060104, 144.0], [173.405106, 150.0], [240.138, 132.0], [241.145096, 23.0], [242.153702, 23.0], [258.14859, 999.0], [273.13559, 30.0], [284.165497, 21.0], [291.196808, 28.0], [293.177795, 60.0], [293.210297, 20.0], [356.971985, 18.0], [456.032013, 19.0], [462.918304, 19.0], [518.291809, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 198.1258 Da; putative annotation: N/A; putative formula: C11H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A7_Peach_Peach1:scan:1105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330661", "EXTRACTSCAN": "9122", "SCANS": "9122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2i-9302000000-1f037b375620004ab47d"}, "peaks": [[55.1483, 72.0], [57.033501, 79.0], [57.688702, 73.0], [59.012901, 999.0], [60.081501, 70.0], [62.118301, 84.0], [64.491302, 88.0], [65.181602, 78.0], [71.0131, 566.0], [75.007896, 209.0], [85.028999, 180.0], [85.320503, 115.0], [87.0084, 122.0], [87.045403, 130.0], [88.868301, 87.0], [89.0243, 455.0], [96.1847, 80.0], [97.028702, 116.0], [101.024498, 408.0], [112.984901, 101.0], [113.023598, 191.0], [151.041107, 116.0], [155.107803, 98.0], [161.044693, 479.0], [161.211502, 92.0], [184.147797, 100.0], [214.5672, 89.0], [215.036102, 125.0], [331.175812, 129.0], [341.105896, 124.0], [359.118896, 92.0], [377.217102, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 180.0198 Da; putative annotation: N/A; putative formula: C6H13PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d-14:scan:122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330662", "EXTRACTSCAN": "9123", "SCANS": "9123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-4903000000-d608a8fa3434eda1810a"}, "peaks": [[55.766998, 78.0], [59.0126, 457.0], [62.268002, 71.0], [71.012497, 522.0], [73.028198, 98.0], [78.957603, 136.0], [80.963699, 109.0], [85.028, 187.0], [87.007301, 334.0], [89.023102, 868.0], [96.007599, 96.0], [97.028297, 93.0], [98.041, 71.0], [99.007401, 105.0], [101.023102, 999.0], [108.044098, 158.0], [112.361801, 74.0], [113.023201, 821.0], [114.0187, 78.0], [119.033798, 298.0], [122.590202, 77.0], [128.034393, 117.0], [131.033798, 239.0], [131.043701, 72.0], [140.082596, 123.0], [143.034103, 478.0], [145.097198, 445.0], [146.045197, 85.0], [149.305206, 85.0], [152.034302, 859.0], [159.028198, 103.0], [161.044907, 605.0], [173.105194, 86.0], [174.955093, 98.0], [179.055298, 416.0], [184.072205, 132.0], [186.012604, 107.0], [191.055298, 148.0], [192.015396, 317.0], [205.052505, 99.0], [215.054703, 140.0], [225.007004, 156.0], [233.066193, 250.0], [315.203186, 147.0], [323.098206, 905.0], [341.004791, 287.0], [342.061401, 126.0], [359.014404, 337.0], [359.0672, 400.0], [359.22879, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 250.0837 Da; putative annotation: N/A; putative formula: C13H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:2508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330663", "EXTRACTSCAN": "9124", "SCANS": "9124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-7910000000-debd24ef725660900bcb"}, "peaks": [[58.005402, 65.0], [59.013199, 404.0], [69.034203, 13.0], [71.013397, 536.0], [72.992699, 120.0], [73.028999, 174.0], [83.013496, 16.0], [85.029198, 169.0], [86.000397, 12.0], [87.008499, 141.0], [87.0448, 33.0], [89.0242, 180.0], [97.029503, 10.0], [101.024399, 580.0], [103.0401, 193.0], [113.025101, 41.0], [115.040298, 30.0], [119.035004, 81.0], [125.024399, 32.0], [127.0401, 19.0], [131.034897, 92.0], [133.029495, 18.0], [143.034897, 74.0], [145.050598, 83.0], [161.024399, 33.0], [163.061203, 999.0], [205.071701, 169.0], [235.081802, 11.0], [255.846207, 10.0], [265.092804, 84.0], [307.101105, 10.0], [325.113586, 20.0], [431.145294, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 41.0633 Da; putative annotation: N/A; putative formula: C3H7NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_AAM_S1_W1:scan:1245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330664", "EXTRACTSCAN": "9125", "SCANS": "9125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-04f5b1ee875e7d82c317"}, "peaks": [[108.044296, 267.0], [113.0709, 137.0], [122.059402, 284.0], [123.031303, 999.0], [151.048706, 633.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 398.1426 Da; putative annotation: N/A; putative formula: C21H18N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:11274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330665", "EXTRACTSCAN": "9126", "SCANS": "9126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4920000000-5fc4f207cc9ac6e5cb8c"}, "peaks": [[54.0341, 57.0], [59.013, 439.0], [64.5746, 60.0], [67.811897, 59.0], [69.033798, 133.0], [71.0131, 175.0], [73.028801, 105.0], [83.013298, 148.0], [83.049698, 273.0], [85.0653, 815.0], [89.023903, 186.0], [89.411598, 56.0], [94.799301, 55.0], [101.024101, 466.0], [106.241501, 59.0], [112.985703, 62.0], [113.0242, 756.0], [113.060402, 370.0], [115.040001, 202.0], [119.035103, 117.0], [125.024101, 61.0], [126.630096, 64.0], [129.055695, 249.0], [131.035004, 70.0], [131.347305, 56.0], [143.034805, 80.0], [157.0504, 209.0], [161.045593, 117.0], [166.885406, 60.0], [169.013702, 73.0], [173.210495, 60.0], [189.076904, 680.0], [189.091797, 999.0], [190.095596, 137.0], [201.954803, 64.0], [229.072403, 61.0], [261.09671, 89.0], [295.134003, 963.0], [296.137909, 139.0], [328.582397, 62.0], [454.850403, 70.0], [620.559326, 72.0], [647.330017, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 330.146 Da; putative annotation: N/A; putative formula: C13H23N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B5:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330666", "EXTRACTSCAN": "9127", "SCANS": "9127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029000000-7b6252fcd27ce4ad856a"}, "peaks": [[60.583302, 13.0], [72.073402, 13.0], [73.0289, 40.0], [91.915001, 15.0], [108.202904, 15.0], [123.211502, 15.0], [132.868805, 19.0], [148.421906, 15.0], [211.076294, 29.0], [221.659103, 17.0], [223.076706, 19.0], [243.067001, 23.0], [267.103302, 69.0], [269.081787, 102.0], [271.098511, 35.0], [283.097809, 22.0], [293.118713, 33.0], [311.127899, 77.0], [329.140198, 134.0], [343.118988, 999.0], [352.261108, 19.0], [408.444489, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 582.2314 Da; putative annotation: N/A; putative formula: C34H30N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H5:scan:854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330667", "EXTRACTSCAN": "9128", "SCANS": "9128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2019000000-3c9dc86cb2ea0b141560"}, "peaks": [[59.535, 24.0], [65.322197, 29.0], [65.884499, 23.0], [66.484497, 25.0], [67.508202, 23.0], [73.355103, 27.0], [76.1959, 25.0], [78.707603, 26.0], [82.2789, 30.0], [82.605301, 27.0], [120.421402, 28.0], [136.096405, 30.0], [269.081787, 102.0], [271.098389, 45.0], [343.118713, 999.0], [448.671814, 36.0], [506.600708, 34.0], [697.704224, 35.0], [726.643616, 40.0], [911.671326, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 73.8474 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.904000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330668", "EXTRACTSCAN": "9129", "SCANS": "9129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7940000000-2c027235201d0be53793"}, "peaks": [[55.0187, 18.0], [58.989498, 12.0], [59.013699, 492.0], [59.036999, 12.0], [71.013901, 344.0], [72.993202, 10.0], [73.029602, 61.0], [83.013901, 34.0], [85.029602, 61.0], [87.008904, 42.0], [89.024597, 461.0], [91.040199, 16.0], [95.014, 29.0], [97.029602, 12.0], [99.008797, 19.0], [100.970001, 12.0], [101.024498, 565.0], [102.956902, 47.0], [113.024597, 235.0], [116.928703, 365.0], [116.972504, 12.0], [119.035103, 163.0], [125.024696, 17.0], [131.035202, 27.0], [143.035202, 57.0], [149.045898, 18.0], [157.123703, 53.0], [161.045898, 240.0], [179.056503, 85.0], [184.916, 22.0], [193.037399, 26.0], [252.876801, 11.0], [253.093201, 999.0], [253.300598, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 359.6098 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "700.719000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330669", "EXTRACTSCAN": "9130", "SCANS": "9130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-6816900000-90fd994a05f70d72367a"}, "peaks": [[57.387199, 100.0], [59.014198, 239.0], [71.014, 121.0], [87.333298, 88.0], [87.967102, 100.0], [89.024696, 480.0], [101.025002, 109.0], [112.3992, 121.0], [113.024696, 125.0], [119.035202, 146.0], [120.480698, 85.0], [127.185303, 106.0], [139.3461, 98.0], [153.767807, 106.0], [171.481094, 94.0], [179.057205, 267.0], [184.004303, 113.0], [222.976303, 120.0], [251.863297, 101.0], [280.078796, 96.0], [341.111298, 999.0], [417.052795, 342.0], [418.055115, 826.0], [419.052704, 209.0], [489.044098, 109.0], [520.854187, 104.0], [700.157471, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 90.0013 Da; putative annotation: N/A; putative formula: C6H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:3397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330670", "EXTRACTSCAN": "9131", "SCANS": "9131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1000003900-9f01bfdcc8714cabbb9f"}, "peaks": [[60.993099, 14.0], [78.959999, 47.0], [88.988197, 151.0], [96.969597, 31.0], [127.053497, 14.0], [176.934998, 12.0], [179.056107, 52.0], [341.111115, 75.0], [383.122406, 109.0], [443.131012, 19.0], [443.141907, 47.0], [485.154999, 20.0], [503.158203, 27.0], [657.273804, 15.0], [665.217712, 555.0], [666.221375, 35.0], [666.24823, 23.0], [687.2052, 47.0], [697.75531, 16.0], [705.757385, 16.0], [706.248108, 177.0], [716.636292, 24.0], [745.845093, 25.0], [745.887329, 25.0], [746.736328, 16.0], [754.770874, 16.0], [754.9599, 74.0], [755.218079, 999.0], [755.254822, 444.0], [755.327881, 62.0], [755.383911, 41.0], [755.627808, 41.0], [755.646118, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 142.0973 Da; putative annotation: N/A; putative formula: C4H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_2c:scan:3075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330671", "EXTRACTSCAN": "9132", "SCANS": "9132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-2941200000-9aa9d948fcb3f5fe73f7"}, "peaks": [[59.0126, 30.0], [60.991798, 87.0], [78.957703, 216.0], [79.9561, 159.0], [80.963799, 136.0], [94.979202, 27.0], [96.958702, 96.0], [96.968399, 32.0], [107.048897, 65.0], [111.0802, 29.0], [121.028099, 545.0], [127.111504, 502.0], [127.116501, 28.0], [128.114899, 29.0], [134.035904, 999.0], [135.039307, 72.0], [135.044296, 27.0], [138.054794, 72.0], [141.090897, 58.0], [147.007401, 93.0], [158.923904, 94.0], [159.892502, 40.0], [165.017807, 33.0], [205.1586, 67.0], [215.886597, 65.0], [233.153595, 128.0], [238.890396, 88.0], [249.088501, 35.0], [277.125702, 35.0], [277.143188, 795.0], [278.146912, 97.0], [287.166992, 68.0], [336.219604, 64.0], [348.219788, 34.0], [350.2341, 32.0], [352.868805, 85.0], [354.864288, 41.0], [357.313995, 31.0], [370.866913, 28.0], [383.293793, 41.0], [401.304596, 49.0], [401.846802, 78.0], [418.298187, 37.0], [418.758789, 51.0], [418.840088, 63.0], [419.190308, 36.0], [419.22049, 87.0], [419.249115, 114.0], [419.28241, 26.0], [419.31311, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 534.1027 Da; putative annotation: N/A; putative formula: C18H26N6O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12a-SA3-CC:scan:5789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330672", "EXTRACTSCAN": "9133", "SCANS": "9133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-c2f5bc66fb8df6f58996"}, "peaks": [[72.991501, 27.0], [85.023102, 11.0], [85.028, 162.0], [92.107399, 13.0], [111.007401, 999.0], [117.017799, 11.0], [129.017899, 76.0], [135.044098, 22.0], [154.997498, 204.0], [173.008102, 629.0], [173.023605, 13.0], [179.033798, 56.0], [191.018906, 423.0], [209.029907, 101.0], [543.205383, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 186.0899 Da; putative annotation: N/A; putative formula: C10H18O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330673", "EXTRACTSCAN": "9134", "SCANS": "9134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aca-9735000000-5344021626115eeb48a9"}, "peaks": [[58.989601, 45.0], [59.013699, 999.0], [59.037201, 40.0], [71.013901, 391.0], [72.993103, 92.0], [73.029503, 109.0], [78.959099, 81.0], [79.939697, 47.0], [80.965202, 100.0], [83.0504, 199.0], [85.029503, 105.0], [89.024597, 554.0], [96.960197, 93.0], [99.925697, 36.0], [101.024597, 200.0], [103.040298, 96.0], [103.920303, 100.0], [110.024803, 46.0], [112.228897, 36.0], [116.928596, 122.0], [119.035202, 76.0], [123.081703, 510.0], [127.040398, 205.0], [128.035599, 166.0], [129.039093, 37.0], [141.0923, 202.0], [145.050705, 41.0], [154.051102, 65.0], [161.843399, 41.0], [163.0616, 82.0], [167.071899, 136.0], [183.970306, 45.0], [185.082108, 217.0], [186.173599, 36.0], [217.931503, 82.0], [219.077698, 64.0], [220.080994, 137.0], [237.123199, 35.0], [263.101288, 68.0], [281.112091, 617.0], [283.088989, 117.0], [301.099091, 64.0], [303.095398, 116.0], [303.145386, 55.0], [313.049896, 353.0], [331.112915, 40.0], [349.026306, 119.0], [349.123901, 119.0], [349.150513, 845.0], [349.188507, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(3R,3'R,4R,6'S,7R)-4,7-Diacetyloxy-5-hydroxy-6',7-dimethyl-6,8-dioxospiro[4H-isochromene-3,2'-oxane]-3'-yl] acetate (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8200:scan:389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330674", "EXTRACTSCAN": "9135", "SCANS": "9135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0110900000-2429b090d5d3f4722b3c"}, "peaks": [[113.221703, 45.0], [165.065399, 25.0], [177.017593, 71.0], [202.064407, 42.0], [219.031906, 62.0], [237.043198, 32.0], [244.057205, 40.0], [249.999405, 30.0], [278.041992, 21.0], [387.370087, 26.0], [391.108795, 85.0], [451.126495, 999.0], [472.220795, 34.0], [476.117493, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 164.4711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000788:scan:3097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330675", "EXTRACTSCAN": "9136", "SCANS": "9136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9668000000-0751b8ae8f5317c73a61"}, "peaks": [[51.113701, 13.0], [51.984402, 13.0], [59.012501, 548.0], [71.012497, 52.0], [87.007599, 15.0], [89.023003, 176.0], [92.926903, 27.0], [94.923798, 484.0], [94.926903, 17.0], [97.719299, 66.0], [101.023201, 48.0], [107.416603, 13.0], [110.390404, 14.0], [113.023499, 45.0], [116.9711, 188.0], [118.968498, 120.0], [119.033699, 88.0], [131.329498, 13.0], [141.016296, 14.0], [143.034302, 44.0], [161.045197, 53.0], [176.927597, 76.0], [177.052704, 13.0], [177.091797, 53.0], [179.056, 251.0], [213.035797, 23.0], [221.084396, 29.0], [221.103104, 22.0], [227.201294, 15.0], [235.1017, 29.0], [242.175797, 88.0], [255.232407, 25.0], [258.930695, 111.0], [277.216614, 27.0], [279.232697, 52.0], [281.248596, 486.0], [299.105713, 59.0], [341.109009, 999.0], [341.204498, 37.0], [341.222412, 87.0], [342.112, 29.0], [363.092102, 114.0], [363.535187, 14.0], [423.114899, 17.0], [434.165588, 15.0], [445.369904, 76.0], [469.283508, 14.0], [505.337585, 16.0], [505.396912, 14.0], [505.499298, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 80.1295 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330676", "EXTRACTSCAN": "9137", "SCANS": "9137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1910000000-b822fa928cf548418d04"}, "peaks": [[59.013, 51.0], [79.956497, 16.0], [85.028801, 73.0], [96.959503, 38.0], [134.036804, 64.0], [149.060394, 91.0], [158.978104, 17.0], [169.123093, 45.0], [178.026901, 143.0], [193.050507, 999.0], [229.0177, 10.0], [273.008209, 163.0], [273.171814, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 365.3293 Da; putative annotation: N/A; putative formula: C23H43NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "708.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:2340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330677", "EXTRACTSCAN": "9138", "SCANS": "9138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nni-9602001000-e76fb64bfc6cc303a9d9"}, "peaks": [[53.82, 69.0], [59.012402, 823.0], [61.986698, 379.0], [64.734596, 81.0], [70.805099, 74.0], [70.823601, 75.0], [71.012199, 409.0], [73.005501, 70.0], [85.608803, 76.0], [89.023003, 999.0], [90.443497, 80.0], [101.022797, 594.0], [112.9841, 131.0], [113.022797, 345.0], [117.057899, 112.0], [119.033798, 486.0], [125.095802, 240.0], [127.263199, 72.0], [128.420395, 80.0], [137.432495, 73.0], [171.101395, 104.0], [179.054993, 102.0], [281.284607, 127.0], [327.290405, 114.0], [382.333588, 634.0], [400.484985, 111.0], [482.387512, 111.0], [662.446411, 369.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 236.0685 Da; putative annotation: N/A; putative formula: C12H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330678", "EXTRACTSCAN": "9139", "SCANS": "9139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9740000000-374fd66db5a23f638871"}, "peaks": [[57.0331, 134.0], [59.012402, 563.0], [71.012398, 408.0], [75.007202, 272.0], [78.217003, 116.0], [85.028099, 999.0], [87.007599, 227.0], [88.1082, 114.0], [89.023102, 209.0], [95.012398, 213.0], [95.911499, 150.0], [99.007301, 224.0], [113.022797, 905.0], [134.698898, 133.0], [143.400696, 135.0], [150.933304, 144.0], [158.295898, 152.0], [176.046997, 666.0], [191.070496, 831.0], [201.763596, 130.0], [219.313293, 141.0], [225.727493, 127.0], [235.039993, 145.0], [235.059906, 687.0], [235.096802, 319.0], [254.764694, 144.0], [264.965302, 158.0], [331.117493, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 278.1157 Da; putative annotation: N/A; putative formula: C15H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:4198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330679", "EXTRACTSCAN": "9140", "SCANS": "9140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q1-9720100000-d47296f899da30801626"}, "peaks": [[57.033298, 193.0], [59.012402, 567.0], [62.060101, 117.0], [71.012497, 616.0], [75.007301, 291.0], [85.028, 999.0], [87.007401, 365.0], [89.022903, 212.0], [95.012299, 236.0], [98.643501, 115.0], [99.007301, 440.0], [113.023003, 954.0], [117.017899, 213.0], [120.313797, 140.0], [127.038902, 392.0], [134.036301, 335.0], [149.059601, 900.0], [160.905396, 123.0], [174.843597, 141.0], [189.752304, 132.0], [233.082199, 735.0], [277.108887, 273.0], [360.596405, 156.0], [402.212311, 172.0], [418.381989, 153.0], [453.138885, 528.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 222.1624 Da; putative annotation: N/A; putative formula: C14H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:7483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330680", "EXTRACTSCAN": "9141", "SCANS": "9141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024s-9222000000-cc8e1e7b9cec48637000"}, "peaks": [[57.033298, 126.0], [59.0126, 475.0], [64.772697, 105.0], [71.012398, 358.0], [72.991699, 171.0], [74.443298, 114.0], [75.007401, 680.0], [79.296402, 94.0], [82.163399, 108.0], [85.028099, 999.0], [91.803299, 132.0], [95.012703, 137.0], [99.007401, 204.0], [113.023102, 739.0], [114.8675, 111.0], [195.868805, 109.0], [220.800095, 121.0], [221.154999, 512.0], [223.415207, 120.0], [260.071991, 100.0], [260.100006, 120.0], [311.601593, 130.0], [341.86319, 105.0], [345.770111, 130.0], [397.220001, 534.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 262.2325 Da; putative annotation: N/A; putative formula: C18H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.521000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd_20211214122206:scan:835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330681", "EXTRACTSCAN": "9142", "SCANS": "9142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9150000000-e963e5e5495a2a131694"}, "peaks": [[78.959198, 999.0], [96.966301, 12.0], [96.969704, 146.0], [152.996002, 201.0], [194.900803, 14.0], [196.895096, 24.0], [223.001602, 61.0], [241.012207, 198.0], [259.023285, 14.0], [277.217712, 56.0], [279.233307, 350.0], [280.236511, 12.0], [281.249298, 70.0], [303.212189, 26.0], [303.234192, 35.0], [415.227112, 17.0], [857.516418, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 248.0891 Da; putative annotation: N/A; putative formula: C10H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E7_NEG:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330682", "EXTRACTSCAN": "9143", "SCANS": "9143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9411000000-17b701008587c1e2e747"}, "peaks": [[57.033298, 41.0], [59.012501, 195.0], [69.921799, 35.0], [69.925201, 119.0], [71.012497, 999.0], [73.028099, 148.0], [75.0075, 77.0], [83.012299, 31.0], [85.028198, 191.0], [87.007202, 82.0], [89.023201, 41.0], [96.776299, 33.0], [96.782097, 35.0], [97.027802, 29.0], [101.023201, 172.0], [113.023102, 249.0], [129.017593, 41.0], [131.0336, 158.0], [151.059799, 288.0], [153.398193, 28.0], [187.060104, 34.0], [245.682999, 28.0], [265.09259, 283.0], [287.058594, 35.0], [356.467896, 37.0], [399.111511, 70.0], [399.154205, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 194.0939 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_12:scan:419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330683", "EXTRACTSCAN": "9144", "SCANS": "9144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5930000000-c3094baa6eb39292a35a"}, "peaks": [[59.012699, 456.0], [71.012703, 143.0], [73.0261, 12.0], [73.028397, 203.0], [85.028397, 116.0], [89.0233, 50.0], [97.028503, 63.0], [101.023399, 280.0], [103.039101, 51.0], [113.0233, 46.0], [115.039101, 55.0], [127.039101, 22.0], [131.033905, 65.0], [134.046204, 17.0], [135.049103, 12.0], [143.033798, 11.0], [145.049698, 20.0], [161.044495, 46.0], [162.924698, 15.0], [163.060303, 999.0], [163.192596, 11.0], [274.88089, 32.0], [279.123688, 11.0], [283.082397, 13.0], [297.134186, 613.0], [321.078888, 11.0], [339.089813, 48.0], [356.829315, 17.0], [356.86261, 24.0], [357.15741, 67.0], [357.264313, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 112.0526 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_B4:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330684", "EXTRACTSCAN": "9145", "SCANS": "9145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057j-9750000000-a2c6f22ca66f8345e91f"}, "peaks": [[51.504902, 147.0], [56.3269, 149.0], [59.013199, 793.0], [67.283699, 169.0], [72.992699, 262.0], [73.029198, 237.0], [85.029404, 192.0], [99.008598, 999.0], [100.045197, 206.0], [111.045998, 245.0], [139.077103, 513.0], [175.098495, 313.0], [183.0672, 693.0], [190.386703, 196.0], [199.379898, 185.0], [201.077805, 267.0], [213.113602, 387.0], [229.109604, 194.0], [275.115387, 583.0], [275.151611, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 24.9947 Da; putative annotation: N/A; putative formula: C25H37N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0173_2:scan:2391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330685", "EXTRACTSCAN": "9146", "SCANS": "9146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-0027403f92b914457ab1"}, "peaks": [[61.987099, 76.0], [72.007797, 29.0], [87.924103, 17.0], [98.905602, 23.0], [103.918999, 30.0], [109.039597, 19.0], [119.937798, 17.0], [147.044006, 169.0], [149.026993, 10.0], [163.927994, 28.0], [164.070801, 999.0], [165.074295, 69.0], [178.943405, 30.0], [186.997803, 11.0], [206.938599, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01062 Harmine (delta mass: 79.9489 Da; putative annotation: N/A; putative formula: HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:MOE_Oct2019_neg_6570:scan:6331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330686", "EXTRACTSCAN": "9147", "SCANS": "9147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1190000000-2f94b21c816343a13783"}, "peaks": [[79.957199, 184.0], [80.964996, 18.0], [94.980904, 13.0], [96.959999, 15.0], [181.0327, 18.0], [196.056305, 383.0], [203.086304, 28.0], [203.108093, 13.0], [203.144104, 32.0], [211.079803, 999.0], [229.123199, 12.0], [229.159698, 18.0], [247.076202, 11.0], [247.097595, 34.0], [247.115799, 16.0], [247.134094, 54.0], [247.170303, 39.0], [248.014999, 47.0], [291.036896, 281.0], [291.069885, 73.0], [291.087799, 14.0], [291.106995, 21.0], [291.126404, 80.0], [291.160309, 163.0], [291.179901, 11.0], [291.195312, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 244.0707 Da; putative annotation: N/A; putative formula: C10H8N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D41_NEG:scan:740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330687", "EXTRACTSCAN": "9148", "SCANS": "9148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w3-1394000000-e729fed1776c31b6f847"}, "peaks": [[56.069302, 13.0], [66.295502, 15.0], [93.034103, 289.0], [94.144203, 15.0], [109.438103, 13.0], [114.037697, 79.0], [120.044899, 25.0], [123.044502, 26.0], [129.012207, 268.0], [132.020905, 30.0], [133.028702, 111.0], [145.643005, 13.0], [146.060104, 13.0], [148.039795, 24.0], [148.767593, 14.0], [148.777206, 15.0], [148.798599, 21.0], [148.809799, 13.0], [149.022293, 104.0], [152.082108, 41.0], [153.014999, 17.0], [158.0271, 27.0], [163.021393, 26.0], [180.076797, 32.0], [189.066193, 31.0], [190.6436, 13.0], [191.275497, 13.0], [192.076996, 231.0], [200.057999, 55.0], [205.061096, 32.0], [206.016098, 15.0], [206.027206, 423.0], [223.053604, 628.0], [231.064102, 16.0], [243.112793, 196.0], [249.018906, 25.0], [249.032898, 325.0], [259.10791, 22.0], [286.118591, 999.0], [290.077209, 20.0], [303.0802, 38.0], [320.106415, 157.0], [330.108093, 227.0], [350.19281, 15.0], [364.095795, 972.0], [400.604889, 14.0], [416.854187, 14.0], [436.44281, 13.0], [500.850006, 14.0], [524.874329, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 437.3495 Da; putative annotation: N/A; putative formula: C26H47NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098447_n:scan:2147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330688", "EXTRACTSCAN": "9149", "SCANS": "9149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9520100000-39d62c71fdbf0f5823c3"}, "peaks": [[51.128899, 75.0], [57.486, 87.0], [59.010201, 95.0], [59.012501, 999.0], [71.012398, 747.0], [74.707901, 92.0], [81.032997, 119.0], [85.781799, 97.0], [89.023003, 575.0], [93.033096, 137.0], [94.739098, 96.0], [101.023201, 712.0], [104.876297, 88.0], [113.023201, 429.0], [119.033997, 513.0], [178.557297, 90.0], [217.682404, 101.0], [241.458405, 92.0], [246.806595, 113.0], [253.255707, 132.0], [271.790314, 93.0], [296.666504, 116.0], [298.276794, 189.0], [299.260712, 149.0], [303.463104, 104.0], [348.757385, 113.0], [418.338715, 112.0], [429.436707, 96.0], [436.343292, 226.0], [450.838898, 116.0], [470.783905, 90.0], [531.608093, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6,6-Dimethylbicyclo[3.1.1]heptan-2-yl)methyl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 56.0266 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098382_n:scan:1101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330689", "EXTRACTSCAN": "9150", "SCANS": "9150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9802000000-998975f2b33d4bf1aa55"}, "peaks": [[55.017502, 25.0], [57.033001, 53.0], [59.009602, 38.0], [59.012299, 461.0], [66.5355, 22.0], [71.012299, 928.0], [72.991203, 26.0], [73.024597, 25.0], [73.028, 279.0], [75.007103, 86.0], [83.012199, 104.0], [83.048401, 22.0], [85.028, 344.0], [87.006897, 42.0], [87.043602, 27.0], [89.023003, 499.0], [90.844002, 21.0], [95.012199, 69.0], [97.028099, 49.0], [99.007401, 167.0], [99.0438, 25.0], [99.079903, 24.0], [101.023003, 999.0], [106.417999, 23.0], [113.023003, 481.0], [115.038498, 36.0], [119.033203, 69.0], [119.047699, 23.0], [125.023102, 129.0], [129.018097, 24.0], [131.033707, 108.0], [139.075302, 27.0], [143.0336, 52.0], [145.0858, 332.0], [149.044495, 81.0], [159.028793, 90.0], [161.044403, 514.0], [168.005707, 37.0], [176.162292, 24.0], [197.044693, 62.0], [209.154205, 116.0], [211.060699, 44.0], [233.066193, 27.0], [362.587311, 28.0], [371.207794, 980.0], [417.098114, 27.0], [470.762909, 25.0], [503.143707, 41.0], [503.170898, 28.0], [503.249908, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 178.0265 Da; putative annotation: N/A; putative formula: C9H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:1802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330690", "EXTRACTSCAN": "9151", "SCANS": "9151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-1940000000-8c3a1c7105260ba1a63f"}, "peaks": [[57.129299, 11.0], [65.002701, 23.0], [71.013702, 11.0], [78.798103, 10.0], [79.981598, 10.0], [83.013496, 192.0], [93.0345, 188.0], [95.013802, 13.0], [101.231697, 12.0], [119.050201, 15.0], [121.029503, 26.0], [124.016602, 128.0], [137.0242, 17.0], [137.060394, 13.0], [138.032104, 45.0], [139.040405, 82.0], [149.996399, 20.0], [150.032196, 15.0], [151.004303, 11.0], [152.011398, 161.0], [163.040802, 13.0], [164.047699, 46.0], [165.019196, 72.0], [166.0271, 521.0], [177.019302, 29.0], [178.027298, 33.0], [179.0354, 32.0], [179.071396, 23.0], [181.050705, 856.0], [189.055298, 18.0], [193.050201, 113.0], [197.082596, 21.0], [198.017395, 31.0], [209.044998, 17.0], [226.064102, 27.0], [242.457901, 11.0], [254.0578, 26.0], [287.092499, 999.0], [315.087311, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 180.0433 Da; putative annotation: Syringic acid; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096919_n:scan:1492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330691", "EXTRACTSCAN": "9152", "SCANS": "9152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1964000000-4dc0292b2e73ecab93b9"}, "peaks": [[59.012501, 72.0], [71.012398, 48.0], [73.028, 13.0], [83.048698, 11.0], [85.028099, 15.0], [87.007004, 11.0], [87.043503, 10.0], [101.023003, 20.0], [111.0075, 13.0], [113.023102, 29.0], [114.426201, 11.0], [121.028198, 54.0], [121.064499, 16.0], [123.283798, 10.0], [124.489899, 11.0], [125.096001, 18.0], [136.987198, 11.0], [138.031204, 44.0], [139.002396, 11.0], [145.0858, 21.0], [149.060196, 14.0], [153.054703, 171.0], [169.085907, 57.0], [177.091003, 14.0], [181.013596, 28.0], [182.021301, 74.0], [183.029495, 57.0], [188.100601, 11.0], [196.036697, 16.0], [197.044907, 796.0], [281.067993, 13.0], [299.165588, 999.0], [326.064514, 82.0], [341.088104, 722.0], [414.770996, 14.0], [641.264893, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 534.1447 Da; putative annotation: (2E,2'E)-3,3'-[[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethylidene]bis[oxy(3-methoxy-4,1-phenylene)]]bis-2-Propenoic acid; putative formula: C29H26O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330692", "EXTRACTSCAN": "9153", "SCANS": "9153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-2af2cd6a2abeb2f2f8ec"}, "peaks": [[133.028198, 43.0], [134.036194, 10.0], [135.0439, 81.0], [137.0233, 18.0], [161.0233, 112.0], [177.018295, 16.0], [178.026199, 15.0], [179.033997, 138.0], [193.049805, 999.0], [194.053101, 32.0], [339.05069, 63.0], [355.103302, 22.0], [373.092102, 24.0], [533.108887, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 208.0581 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:77", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330693", "EXTRACTSCAN": "9154", "SCANS": "9154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01wr-9401000000-43b390e7a0c5924fc554"}, "peaks": [[55.017601, 91.0], [57.033199, 150.0], [57.446899, 31.0], [59.012501, 549.0], [67.0177, 52.0], [68.997002, 60.0], [69.033096, 35.0], [71.012497, 553.0], [71.526299, 41.0], [72.991798, 572.0], [73.028198, 433.0], [75.007301, 306.0], [77.079102, 31.0], [79.956001, 42.0], [80.963898, 93.0], [83.012497, 118.0], [84.351303, 31.0], [85.028198, 964.0], [87.007401, 611.0], [89.023201, 64.0], [95.012398, 182.0], [96.9683, 44.0], [99.007401, 121.0], [101.023201, 202.0], [108.432602, 42.0], [111.007401, 76.0], [113.016502, 23.0], [113.022903, 999.0], [115.002403, 84.0], [129.017899, 267.0], [131.033707, 423.0], [131.619797, 30.0], [144.547699, 33.0], [157.012802, 222.0], [161.045105, 50.0], [175.023697, 389.0], [221.065903, 78.0], [234.189606, 35.0], [283.606293, 38.0], [383.027405, 39.0], [383.07901, 110.0], [383.119904, 450.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00173 PE 32:1 (delta mass: 82.0013 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.494000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_90.POOL.5:scan:2033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330694", "EXTRACTSCAN": "9155", "SCANS": "9155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0090005100-1930ac7b85fa5e73879e"}, "peaks": [[140.012497, 14.0], [196.041, 13.0], [227.202393, 72.0], [252.413498, 10.0], [253.215897, 786.0], [255.232697, 393.0], [279.229309, 24.0], [279.243408, 15.0], [280.236115, 19.0], [281.249115, 208.0], [282.250885, 21.0], [283.259186, 31.0], [327.23111, 10.0], [351.291504, 26.0], [403.255096, 11.0], [424.245209, 14.0], [434.271698, 11.0], [450.253906, 10.0], [452.279602, 64.0], [460.270294, 18.0], [478.2883, 16.0], [683.502625, 17.0], [688.48877, 999.0], [702.516907, 16.0], [770.490112, 114.0], [770.529724, 123.0], [770.570312, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 434.2521 Da; putative annotation: N/A; putative formula: C22H42O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330695", "EXTRACTSCAN": "9156", "SCANS": "9156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0np0-6910000000-d1100c8c2b881b41054a"}, "peaks": [[58.0047, 49.0], [59.012501, 529.0], [67.537903, 56.0], [68.607597, 10.0], [71.012497, 171.0], [72.991699, 38.0], [73.028099, 83.0], [85.028099, 74.0], [87.007202, 11.0], [89.023003, 372.0], [101.023102, 188.0], [103.038696, 332.0], [119.033699, 165.0], [127.038803, 47.0], [143.592499, 12.0], [145.0495, 94.0], [163.060196, 999.0], [179.055496, 136.0], [225.163498, 23.0], [225.185501, 398.0], [387.238403, 168.0], [405.247101, 14.0], [551.305725, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4-(.beta.-D-Glucopyranosyloxy)-2,6-bis(3-methylbut-2-en-1-yl)phenyl)(hydroxy)acetic acid (delta mass: 932.4475 Da; putative annotation: N/A; putative formula: C52H69O13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1397.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_RG3_01_3006:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330696", "EXTRACTSCAN": "9157", "SCANS": "9157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0120900000-291f70588bc4d9fd3ecf"}, "peaks": [[85.026703, 11.0], [89.0233, 39.0], [101.025497, 46.0], [113.024002, 58.0], [119.034103, 41.0], [241.157394, 19.0], [259.169891, 117.0], [285.1521, 151.0], [421.223785, 10.0], [463.200714, 31.0], [465.211609, 999.0], [466.216187, 132.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 262.1337 Da; putative annotation: N/A; putative formula: C12H23O4P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P29:scan:34148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330697", "EXTRACTSCAN": "9158", "SCANS": "9158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0229000000-c65ec67e7a0c5fba2da8"}, "peaks": [[121.028, 76.0], [130.884506, 83.0], [151.0392, 999.0], [211.1297, 469.0], [279.233002, 522.0], [353.170197, 76.0], [355.069, 552.0], [355.137909, 371.0], [355.158813, 704.0], [356.150696, 174.0], [385.143311, 265.0], [385.1745, 568.0], [385.1745, 575.0], [385.177612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AU237162 Methylparaben|methyl 4-hydroxybenzoate (delta mass: 86.0726 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:4714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330698", "EXTRACTSCAN": "9159", "SCANS": "9159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1590000000-d6c22ca0e9ef5afb051b"}, "peaks": [[91.017502, 15.0], [92.025398, 49.0], [93.033302, 15.0], [95.012497, 103.0], [108.020302, 98.0], [121.028099, 80.0], [123.007202, 36.0], [136.015198, 220.0], [149.022903, 38.0], [151.038696, 225.0], [163.074905, 21.0], [164.046707, 34.0], [179.033798, 44.0], [179.070206, 29.0], [196.036407, 14.0], [219.101898, 81.0], [235.097107, 322.0], [237.073807, 14.0], [237.112701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 143.9724 Da; putative annotation: N/A; putative formula: C3HN2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330699", "EXTRACTSCAN": "9160", "SCANS": "9160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8903000000-e5ff58fa12acc6f2ad5b"}, "peaks": [[52.516201, 37.0], [59.012798, 535.0], [59.262501, 39.0], [68.462799, 41.0], [69.749802, 37.0], [71.012802, 396.0], [73.0289, 45.0], [78.958, 563.0], [85.028503, 130.0], [87.007698, 265.0], [89.023399, 701.0], [96.968597, 421.0], [101.0233, 378.0], [102.932297, 62.0], [106.9272, 173.0], [111.019302, 61.0], [113.023399, 374.0], [117.145798, 46.0], [119.033997, 222.0], [125.023598, 121.0], [129.018402, 54.0], [131.033798, 122.0], [138.978897, 61.0], [141.018097, 53.0], [143.034302, 215.0], [146.960495, 161.0], [150.980103, 65.0], [159.029099, 93.0], [161.045105, 250.0], [170.326401, 36.0], [174.955597, 557.0], [179.055893, 160.0], [191.055801, 110.0], [192.989395, 68.0], [198.300903, 43.0], [211.001801, 109.0], [282.709503, 45.0], [323.032196, 214.0], [323.097595, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 426.2254 Da; putative annotation: N/A; putative formula: C22H34O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:11408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330700", "EXTRACTSCAN": "9161", "SCANS": "9161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3j-7912000000-8b1195588e2a6bbe597d"}, "peaks": [[59.013199, 592.0], [71.013298, 845.0], [73.028999, 292.0], [83.013496, 83.0], [85.026901, 58.0], [85.029099, 335.0], [87.0084, 69.0], [89.0215, 98.0], [89.024101, 909.0], [91.9142, 115.0], [92.831596, 55.0], [95.013802, 56.0], [99.008698, 169.0], [101.0243, 999.0], [112.985497, 60.0], [113.024498, 486.0], [119.035004, 135.0], [119.050201, 75.0], [125.024399, 149.0], [131.034897, 974.0], [131.039398, 73.0], [143.035004, 77.0], [149.045593, 290.0], [151.627701, 56.0], [159.029602, 93.0], [161.045593, 542.0], [163.040298, 178.0], [169.013901, 104.0], [174.956406, 92.0], [187.097198, 58.0], [191.056198, 205.0], [227.033997, 62.0], [252.553604, 53.0], [255.030304, 146.0], [284.032715, 266.0], [285.040802, 259.0], [300.999115, 74.0], [304.914307, 90.0], [323.172485, 56.0], [350.198212, 58.0], [355.643188, 54.0], [367.051788, 55.0], [397.222412, 405.0], [398.225189, 61.0], [399.238403, 347.0], [446.763611, 61.0], [455.281586, 55.0], [471.348297, 64.0], [529.265015, 135.0], [567.201477, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 254.0213 Da; putative annotation: N/A; putative formula: C14H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:8914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330701", "EXTRACTSCAN": "9162", "SCANS": "9162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9627100000-54451ea78ad3218065ed"}, "peaks": [[58.206402, 40.0], [58.3685, 37.0], [59.013199, 202.0], [61.987801, 999.0], [63.085098, 34.0], [66.352097, 36.0], [70.826698, 45.0], [71.013298, 177.0], [71.657303, 35.0], [72.575302, 38.0], [89.024101, 552.0], [91.913399, 70.0], [92.205299, 38.0], [101.0242, 126.0], [101.9907, 37.0], [106.2584, 36.0], [109.652298, 40.0], [113.024399, 121.0], [114.106598, 39.0], [117.810204, 38.0], [119.035004, 132.0], [123.008499, 35.0], [124.478203, 41.0], [125.024399, 96.0], [129.991699, 40.0], [143.034805, 61.0], [151.004105, 51.0], [154.671707, 40.0], [157.020294, 40.0], [161.045502, 83.0], [161.303802, 48.0], [167.034805, 46.0], [168.830902, 39.0], [169.014206, 138.0], [178.998199, 49.0], [179.056, 227.0], [213.242203, 41.0], [216.811707, 43.0], [227.071304, 200.0], [255.029495, 98.0], [271.024506, 133.0], [295.127808, 47.0], [299.991089, 144.0], [300.027313, 904.0], [300.998596, 315.0], [301.034698, 603.0], [302.03891, 74.0], [309.250214, 55.0], [433.042114, 130.0], [433.077301, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 258.1831 Da; putative annotation: N/A; putative formula: C14H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:9605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330702", "EXTRACTSCAN": "9163", "SCANS": "9163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9c-9403000000-bd3943c36a087d89e01a"}, "peaks": [[59.0131, 632.0], [62.182598, 196.0], [62.8759, 198.0], [63.912498, 213.0], [64.211098, 235.0], [71.013298, 890.0], [73.0289, 464.0], [74.322502, 202.0], [74.5186, 194.0], [77.398804, 228.0], [78.0578, 274.0], [80.239601, 213.0], [85.029099, 467.0], [89.024101, 591.0], [99.008499, 268.0], [101.024101, 638.0], [113.0242, 407.0], [113.060699, 287.0], [119.034698, 342.0], [132.099396, 233.0], [134.165497, 267.0], [161.045303, 435.0], [209.349792, 232.0], [239.628494, 275.0], [300.998993, 489.0], [307.10321, 394.0], [381.399994, 252.0], [391.233704, 999.0], [430.302612, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 378.2024 Da; putative annotation: N/A; putative formula: C18H30N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_10:scan:3063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330703", "EXTRACTSCAN": "9164", "SCANS": "9164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-9804010000-dbd527e26c3de6b8e50f"}, "peaks": [[57.0331, 35.0], [57.305599, 25.0], [59.012299, 280.0], [71.012199, 188.0], [72.589996, 31.0], [75.007202, 109.0], [85.027802, 488.0], [87.007103, 64.0], [89.023201, 46.0], [95.012398, 150.0], [96.757698, 26.0], [99.007103, 210.0], [103.002197, 39.0], [113.022797, 999.0], [115.002296, 32.0], [117.0177, 109.0], [129.017197, 40.0], [167.033203, 41.0], [175.023407, 273.0], [180.627106, 26.0], [182.057602, 31.0], [200.021301, 65.0], [313.143402, 128.0], [330.152313, 27.0], [345.169495, 351.0], [362.1716, 50.0], [376.187805, 41.0], [377.196686, 173.0], [553.228027, 270.0], [553.320618, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 134.0929 Da; putative annotation: N/A; putative formula: C2H10N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330704", "EXTRACTSCAN": "9165", "SCANS": "9165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2191000000-1a8e0f3076478f993aac"}, "peaks": [[64.754501, 11.0], [78.958, 154.0], [96.959099, 92.0], [96.9683, 51.0], [102.018303, 12.0], [115.002602, 11.0], [128.034393, 79.0], [133.013107, 27.0], [146.044601, 16.0], [167.045502, 31.0], [213.0504, 10.0], [231.061493, 43.0], [259.022491, 999.0], [303.083588, 41.0], [392.290894, 42.0], [393.076904, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 86.0008 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:8100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330705", "EXTRACTSCAN": "9166", "SCANS": "9166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6910000000-ef205d4a232acb825c9a"}, "peaks": [[55.017799, 17.0], [57.033699, 20.0], [59.012798, 279.0], [71.012802, 173.0], [73.028397, 57.0], [85.028503, 273.0], [89.023399, 87.0], [97.028503, 36.0], [101.0233, 109.0], [103.039101, 28.0], [109.028297, 10.0], [113.023399, 62.0], [115.039101, 48.0], [131.033905, 20.0], [145.049606, 13.0], [163.060394, 999.0], [248.973297, 14.0], [249.040405, 24.0], [249.075897, 39.0], [249.134003, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 296.2352 Da; putative annotation: N/A; putative formula: C18H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:4084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330706", "EXTRACTSCAN": "9167", "SCANS": "9167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5321900000-e330fbe31fd98095a31c"}, "peaks": [[51.380501, 11.0], [52.2272, 12.0], [52.8102, 53.0], [57.379601, 12.0], [59.013901, 229.0], [70.490601, 12.0], [71.013802, 108.0], [78.959099, 14.0], [85.029297, 24.0], [89.024399, 129.0], [101.024498, 152.0], [113.024803, 59.0], [119.034897, 78.0], [147.444595, 11.0], [148.833496, 11.0], [152.996307, 51.0], [255.840195, 13.0], [295.227905, 324.0], [313.23819, 179.0], [458.865387, 15.0], [475.201202, 21.0], [475.290894, 999.0], [475.380188, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl (1S,4aS,7aS)-1-(.beta.-D-glucopyranosyloxy)-4'-((1S)-1-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)ethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (delta mass: 986.3403 Da; putative annotation: N/A; putative formula: C53H62O12S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1601.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G4_RG4_01_8390:scan:306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330707", "EXTRACTSCAN": "9168", "SCANS": "9168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0820009000-38e96fbb5106ebc6d93b"}, "peaks": [[101.0224, 30.0], [119.049301, 140.0], [145.028793, 20.0], [149.048996, 14.0], [161.045197, 17.0], [163.039597, 918.0], [164.041901, 41.0], [179.054993, 77.0], [185.023193, 11.0], [185.060104, 12.0], [213.054993, 48.0], [214.076797, 10.0], [227.062302, 17.0], [229.048706, 16.0], [239.034698, 25.0], [245.083206, 52.0], [271.059387, 65.0], [289.072388, 65.0], [325.089294, 16.0], [347.131409, 13.0], [453.119995, 15.0], [615.173096, 999.0], [616.177185, 283.0], [617.176819, 30.0], [777.226318, 21.0], [821.198303, 13.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 388.2101 Da; putative annotation: N/A; putative formula: C19H32O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B2_swab_blank_swab_blank:scan:1124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330708", "EXTRACTSCAN": "9169", "SCANS": "9169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9706010000-1250430dc3b1277f386d"}, "peaks": [[55.018398, 25.0], [57.034, 30.0], [59.013302, 245.0], [71.013199, 419.0], [72.992401, 12.0], [73.029297, 152.0], [75.008301, 13.0], [83.013603, 59.0], [85.028999, 199.0], [87.008202, 16.0], [89.0243, 138.0], [95.013603, 30.0], [97.029404, 19.0], [99.008499, 72.0], [101.024498, 436.0], [113.024803, 232.0], [119.035004, 32.0], [123.008301, 11.0], [125.0243, 24.0], [129.019897, 12.0], [131.035202, 89.0], [137.024902, 11.0], [138.033096, 11.0], [143.034897, 34.0], [149.046204, 19.0], [159.030197, 48.0], [161.024994, 12.0], [161.046295, 211.0], [175.097198, 26.0], [209.155899, 54.0], [371.208496, 999.0], [503.119293, 11.0], [503.248505, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 687.2702 Da; putative annotation: N/A; putative formula: C40H41N5O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1028.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330709", "EXTRACTSCAN": "9170", "SCANS": "9170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0903000000-0effab0ac14ac537e7a1"}, "peaks": [[73.025002, 17.0], [89.023201, 13.0], [97.025398, 10.0], [101.022102, 59.0], [143.030701, 62.0], [161.044693, 999.0], [179.055206, 316.0], [263.077301, 109.0], [281.082214, 42.0], [341.112793, 562.0], [342.107697, 13.0], [343.122192, 13.0], [401.1297, 49.0], [623.217285, 13.0], [683.232727, 37.0], [684.239624, 11.0], [685.232605, 14.0], [686.244629, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 140.1589 Da; putative annotation: N/A; putative formula: C10H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330710", "EXTRACTSCAN": "9171", "SCANS": "9171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066u-9510000000-1329ca13f9ada1741d45"}, "peaks": [[40.999599, 33.0], [63.0186, 14.0], [64.8424, 14.0], [65.0383, 677.0], [67.014999, 468.0], [91.016098, 747.0], [96.957199, 282.0], [109.025398, 999.0], [135.007004, 264.0], [153.017395, 52.0], [220.144806, 24.0], [221.144699, 75.0], [236.098495, 26.0], [293.1763, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYRAMINE (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_83NEG:scan:2383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330711", "EXTRACTSCAN": "9172", "SCANS": "9172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxs-1920000000-936bea7a6e4184b96342"}, "peaks": [[61.988701, 38.0], [79.957901, 292.0], [80.965797, 16.0], [121.030502, 162.0], [151.065094, 999.0], [166.088699, 603.0], [173.472794, 26.0], [199.903198, 45.0], [245.896805, 43.0], [246.046494, 551.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 275.1371 Da; putative annotation: N/A; putative formula: C12H21NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330712", "EXTRACTSCAN": "9173", "SCANS": "9173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-faa536edf96aa1477bd5"}, "peaks": [[59.012402, 25.0], [71.012398, 22.0], [82.028397, 24.0], [89.023003, 12.0], [91.7994, 19.0], [101.023003, 22.0], [112.039101, 18.0], [113.023201, 15.0], [113.034401, 12.0], [116.070396, 509.0], [116.079002, 13.0], [117.073799, 27.0], [127.050003, 91.0], [127.086502, 13.0], [128.034103, 999.0], [129.037506, 21.0], [129.102005, 40.0], [130.061295, 12.0], [130.086304, 72.0], [134.035995, 15.0], [135.043701, 13.0], [142.049393, 16.0], [153.065994, 14.0], [153.1026, 12.0], [154.086304, 14.0], [157.133194, 56.0], [161.023102, 20.0], [165.102402, 19.0], [166.086197, 73.0], [175.039093, 27.0], [179.034393, 13.0], [180.101898, 15.0], [183.1129, 303.0], [184.116196, 23.0], [185.091995, 14.0], [193.050598, 27.0], [197.045105, 39.0], [197.128998, 45.0], [201.123505, 14.0], [209.093002, 13.0], [227.103104, 529.0], [239.055893, 27.0], [240.134201, 68.0], [241.118103, 103.0], [242.186295, 15.0], [270.218201, 13.0], [296.197388, 14.0], [340.1875, 51.0], [358.194611, 42.0], [430.219513, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 148.023 Da; putative annotation: N/A; putative formula: C2H4N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:5692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330713", "EXTRACTSCAN": "9174", "SCANS": "9174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-356e2daca184a902bc69"}, "peaks": [[57.033199, 45.0], [59.012402, 186.0], [71.012398, 69.0], [72.901001, 11.0], [72.991402, 16.0], [74.9627, 12.0], [75.007202, 92.0], [85.027901, 344.0], [87.007103, 35.0], [89.022697, 25.0], [95.012199, 150.0], [99.007103, 137.0], [103.002098, 63.0], [110.939301, 430.0], [113.022697, 999.0], [114.026299, 21.0], [115.001999, 30.0], [117.017502, 63.0], [129.017502, 40.0], [157.012604, 32.0], [175.022995, 255.0], [221.866898, 16.0], [286.971191, 205.0], [322.947906, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 369.2497 Da; putative annotation: N/A; putative formula: C24H35NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:1955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330714", "EXTRACTSCAN": "9175", "SCANS": "9175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-9803100000-1b3834ddfb88001fdb9f"}, "peaks": [[56.4688, 186.0], [59.012199, 806.0], [71.012299, 997.0], [73.028099, 339.0], [85.028198, 365.0], [89.022903, 797.0], [101.022903, 999.0], [112.9842, 365.0], [113.023102, 375.0], [119.0336, 312.0], [161.044907, 952.0], [179.0569, 248.0], [179.260406, 218.0], [254.189194, 210.0], [305.964294, 265.0], [322.241089, 270.0], [336.508301, 278.0], [354.912292, 243.0], [380.119812, 251.0], [403.599091, 292.0], [471.171112, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 198.0301 Da; putative annotation: N/A; putative formula: C6H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097066_n:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330715", "EXTRACTSCAN": "9176", "SCANS": "9176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-040s-6902000000-15f68138e05b4bc6b0f9"}, "peaks": [[57.974201, 64.0], [59.012299, 272.0], [61.9869, 551.0], [71.012398, 219.0], [73.028, 91.0], [78.957703, 257.0], [85.028099, 71.0], [87.007103, 73.0], [89.022903, 506.0], [91.900101, 50.0], [92.926399, 217.0], [96.959, 55.0], [96.968102, 327.0], [97.028198, 83.0], [98.569298, 42.0], [101.023003, 467.0], [113.023003, 308.0], [118.5933, 39.0], [119.033501, 189.0], [119.945297, 87.0], [125.022903, 51.0], [126.903603, 121.0], [135.919296, 73.0], [143.033905, 92.0], [146.9646, 337.0], [154.926895, 48.0], [161.044403, 314.0], [164.178299, 46.0], [167.020004, 999.0], [179.055206, 810.0], [181.946899, 167.0], [221.065994, 258.0], [325.520203, 52.0], [341.108795, 232.0], [383.120087, 807.0], [402.611206, 55.0], [428.731598, 63.0], [539.138794, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Formyl-1H-indole-5-carbonitrile (delta mass: 44.0359 Da; putative annotation: N/A; putative formula: CH4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020211_20:scan:1532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330716", "EXTRACTSCAN": "9177", "SCANS": "9177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-02f127cc223564792187"}, "peaks": [[71.037804, 42.0], [97.054298, 20.0], [107.141197, 17.0], [109.082802, 14.0], [115.104897, 25.0], [122.989899, 43.0], [125.093201, 52.0], [141.041595, 78.0], [151.0215, 209.0], [167.051498, 17.0], [168.035797, 12.0], [169.0336, 999.0], [177.0858, 14.0], [185.074097, 11.0], [213.006699, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 119.9491 Da; putative annotation: N/A; putative formula: C6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_D3_690:scan:169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330717", "EXTRACTSCAN": "9178", "SCANS": "9178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7901000000-4bb1e0ef4907c4b0b62e"}, "peaks": [[50.653702, 21.0], [59.012901, 33.0], [59.672901, 23.0], [63.0028, 22.0], [65.316803, 25.0], [71.012802, 39.0], [72.992599, 25.0], [75.008102, 254.0], [75.074501, 24.0], [75.254898, 27.0], [85.029297, 32.0], [96.959702, 429.0], [99.008301, 62.0], [129.019302, 187.0], [179.349792, 25.0], [195.050797, 999.0], [301.79129, 35.0], [315.000885, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 89.7577 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.867000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096951_n:scan:106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330718", "EXTRACTSCAN": "9179", "SCANS": "9179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9332000000-0cf18ffa5c1de685d249"}, "peaks": [[59.012402, 117.0], [69.818298, 16.0], [71.012199, 87.0], [78.957397, 69.0], [87.007103, 28.0], [88.002502, 32.0], [89.022903, 999.0], [96.958504, 70.0], [101.023003, 93.0], [105.017899, 24.0], [105.320602, 20.0], [113.022903, 57.0], [119.033798, 106.0], [143.033798, 19.0], [149.045105, 21.0], [172.520599, 20.0], [174.955902, 21.0], [179.054794, 89.0], [182.545898, 23.0], [222.445206, 20.0], [239.008102, 21.0], [248.902405, 26.0], [250.922104, 52.0], [260.883911, 20.0], [266.901215, 112.0], [278.914215, 119.0], [294.893005, 204.0], [316.882812, 26.0], [318.91861, 44.0], [334.895111, 45.0], [341.108795, 217.0], [378.600006, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxycinnamic acid (delta mass: 516.1783 Da; putative annotation: N/A; putative formula: C30H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9RM_BESC-133-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run954:scan:2942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330719", "EXTRACTSCAN": "9180", "SCANS": "9180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-581f0ac5efa620c4f6f2"}, "peaks": [[117.034698, 35.0], [133.029602, 13.0], [134.037399, 866.0], [137.024506, 41.0], [139.0401, 13.0], [147.917206, 12.0], [149.060898, 149.0], [178.027206, 353.0], [193.050598, 999.0], [202.078796, 144.0], [291.065887, 12.0], [441.134308, 16.0], [456.158386, 14.0], [471.181396, 157.0], [515.170776, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTIDINE 5'-TRIPHOSPHATE (delta mass: 363.0554 Da; putative annotation: N/A; putative formula: C14H14N5O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330720", "EXTRACTSCAN": "9181", "SCANS": "9181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0903600000-6ac204ac238ae4ad298f"}, "peaks": [[78.957397, 72.0], [150.041107, 20.0], [158.924301, 999.0], [174.979202, 11.0], [176.934906, 138.0], [238.891403, 56.0], [272.956207, 44.0], [344.040009, 36.0], [370.931702, 16.0], [384.0, 385.0], [402.01059, 101.0], [424.006012, 125.0], [442.016296, 84.0], [463.966797, 37.0], [481.976807, 432.0], [521.982483, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1006.3296 Da; putative annotation: N/A; putative formula: C72H46O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1167.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B6:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330721", "EXTRACTSCAN": "9182", "SCANS": "9182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-5910000000-484c4a3a54e580da7b3c"}, "peaks": [[56.412601, 95.0], [59.014, 142.0], [62.358299, 96.0], [64.681198, 142.0], [71.014198, 644.0], [73.0299, 321.0], [75.009201, 273.0], [78.959503, 174.0], [83.014297, 186.0], [85.0298, 372.0], [87.009201, 428.0], [88.620903, 103.0], [89.024803, 548.0], [95.014198, 125.0], [96.960098, 158.0], [97.030098, 306.0], [99.0093, 231.0], [99.045502, 135.0], [100.040802, 173.0], [101.024803, 772.0], [112.040497, 135.0], [113.024803, 999.0], [115.004204, 110.0], [115.040199, 141.0], [119.035301, 319.0], [125.0252, 286.0], [126.056801, 135.0], [127.041496, 131.0], [129.020294, 280.0], [131.035706, 164.0], [142.052094, 167.0], [143.035706, 415.0], [154.050903, 159.0], [159.031601, 127.0], [161.046799, 840.0], [172.835205, 112.0], [179.056793, 508.0], [179.074493, 102.0], [198.899399, 108.0], [221.067993, 453.0], [263.076202, 156.0], [287.066803, 154.0], [323.098114, 103.0], [383.12149, 408.0], [545.178223, 195.0], [647.207886, 159.0], [707.223328, 143.0], [869.296997, 137.0], [1167.372437, 601.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 264.0756 Da; putative annotation: N/A; putative formula: C13H16N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:8987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330722", "EXTRACTSCAN": "9183", "SCANS": "9183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4920000000-2ae16901280ac753960d"}, "peaks": [[57.646, 32.0], [59.012402, 296.0], [69.761803, 29.0], [71.012398, 178.0], [71.493896, 34.0], [72.9916, 262.0], [78.957603, 102.0], [85.027802, 293.0], [85.761803, 35.0], [89.023003, 98.0], [90.006401, 35.0], [95.012398, 81.0], [101.023102, 83.0], [103.0019, 92.0], [110.973701, 35.0], [112.9842, 80.0], [113.022697, 999.0], [115.002197, 53.0], [129.054901, 38.0], [129.090103, 41.0], [131.0336, 84.0], [133.012497, 98.0], [141.015305, 173.0], [152.993698, 218.0], [171.101898, 36.0], [175.022797, 210.0], [193.033493, 543.0], [210.928497, 130.0], [211.057297, 75.0], [211.093903, 86.0], [217.001297, 221.0], [221.868896, 56.0], [237.090805, 200.0], [253.437607, 35.0], [293.138214, 43.0], [374.990387, 68.0], [375.133392, 43.0], [397.819305, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 160.8433 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.915000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330723", "EXTRACTSCAN": "9184", "SCANS": "9184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bl-8900000000-b2f95a4522a056aa9e29"}, "peaks": [[55.017899, 46.0], [57.0336, 59.0], [59.012798, 854.0], [71.012802, 700.0], [72.992104, 130.0], [73.028503, 292.0], [75.007698, 89.0], [78.958099, 60.0], [80.964104, 24.0], [83.012901, 148.0], [85.028503, 393.0], [87.007797, 122.0], [89.023399, 387.0], [95.012802, 61.0], [96.959, 111.0], [97.028503, 51.0], [99.007797, 109.0], [99.044197, 37.0], [101.023499, 999.0], [102.9478, 66.0], [103.002602, 24.0], [103.919098, 23.0], [111.007896, 30.0], [112.039703, 23.0], [113.023499, 630.0], [117.0186, 27.0], [118.942596, 35.0], [119.034103, 169.0], [125.023598, 38.0], [127.0392, 103.0], [129.0186, 35.0], [131.0345, 46.0], [139.039307, 26.0], [143.034195, 85.0], [145.050003, 67.0], [146.937897, 127.0], [159.029602, 31.0], [161.044998, 219.0], [171.076996, 34.0], [179.055603, 63.0], [189.040207, 42.0], [190.928299, 28.0], [193.071503, 765.0], [207.050797, 70.0], [218.868301, 41.0], [317.135406, 77.0], [317.937408, 41.0], [353.109497, 145.0], [354.082886, 28.0], [354.115601, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 353.1631 Da; putative annotation: N/A; putative formula: C14H31N3OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_77NEG:scan:4593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330724", "EXTRACTSCAN": "9185", "SCANS": "9185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06to-6955040000-71db060cec91f97232d2"}, "peaks": [[52.966099, 30.0], [71.014099, 103.0], [73.550697, 33.0], [75.009102, 67.0], [75.703903, 34.0], [80.351303, 29.0], [85.030098, 569.0], [87.009102, 39.0], [89.580704, 38.0], [95.014603, 211.0], [96.009598, 108.0], [96.316101, 36.0], [99.009399, 155.0], [103.004303, 51.0], [104.036102, 50.0], [113.025299, 978.0], [113.036301, 44.0], [117.020103, 50.0], [127.113701, 33.0], [128.035995, 37.0], [129.020203, 34.0], [130.062897, 78.0], [137.710007, 32.0], [156.729004, 38.0], [164.904099, 32.0], [166.063202, 40.0], [167.047699, 36.0], [175.026306, 299.0], [186.057098, 53.0], [199.175598, 30.0], [238.820496, 33.0], [249.463806, 31.0], [267.371887, 32.0], [293.144989, 999.0], [308.168396, 842.0], [333.01889, 30.0], [352.158508, 239.0], [441.303192, 37.0], [453.156494, 46.0], [510.180389, 42.0], [518.690979, 127.0], [519.192017, 105.0], [527.694214, 60.0], [527.989624, 35.0], [528.192871, 567.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 84.9021 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_U:scan:1376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330725", "EXTRACTSCAN": "9186", "SCANS": "9186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9661000000-8a66119506b2f526a8d5"}, "peaks": [[61.987701, 999.0], [63.961899, 73.0], [64.969597, 59.0], [112.985703, 12.0], [139.993393, 67.0], [141.001694, 268.0], [164.074905, 87.0], [164.927307, 113.0], [170.987198, 12.0], [174.956497, 30.0], [198.059494, 264.0], [199.063507, 11.0], [205.008804, 31.0], [216.989197, 34.0], [225.014206, 16.0], [240.1073, 47.0], [241.011093, 10.0], [244.984497, 48.0], [245.020905, 36.0], [248.9991, 13.0], [264.990906, 48.0], [268.983704, 16.0], [284.096191, 385.0], [284.996613, 32.0], [285.099487, 41.0], [288.988708, 18.0], [309.000702, 26.0], [328.982391, 63.0], [348.990204, 14.0], [368.982788, 13.0], [369.074188, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 214.0668 Da; putative annotation: N/A; putative formula: C10H14O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ga:scan:975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330726", "EXTRACTSCAN": "9187", "SCANS": "9187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-5910000000-f37b4043f1d07ce7b9dc"}, "peaks": [[57.033798, 47.0], [59.013, 248.0], [71.013397, 131.0], [72.992699, 120.0], [73.028999, 28.0], [75.008202, 162.0], [79.956802, 257.0], [80.964897, 99.0], [85.0289, 461.0], [86.032501, 24.0], [87.008598, 25.0], [89.0242, 42.0], [95.013901, 123.0], [96.960197, 31.0], [99.008904, 92.0], [101.024696, 45.0], [101.417999, 21.0], [103.003899, 116.0], [113.0243, 999.0], [113.459702, 19.0], [114.027901, 48.0], [115.077103, 20.0], [116.0177, 30.0], [117.019501, 42.0], [129.019394, 39.0], [131.035294, 90.0], [133.014008, 21.0], [143.089798, 37.0], [146.961105, 39.0], [163.045105, 20.0], [169.123398, 571.0], [174.956207, 206.0], [175.025299, 207.0], [178.018204, 28.0], [191.112396, 108.0], [193.035202, 338.0], [193.048996, 23.0], [201.023499, 43.0], [211.136398, 27.0], [212.138199, 36.0], [213.113998, 148.0], [213.151093, 28.0], [214.034698, 81.0], [236.258698, 21.0], [263.127991, 29.0], [320.156494, 48.0], [325.153503, 22.0], [388.174011, 26.0], [388.213501, 56.0], [389.090912, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 162.0172 Da; putative annotation: N/A; putative formula: C6H10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330727", "EXTRACTSCAN": "9188", "SCANS": "9188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-4900000000-7fcca908684d25f2a60c"}, "peaks": [[55.909401, 21.0], [58.0555, 17.0], [59.013599, 182.0], [65.378502, 18.0], [71.013702, 305.0], [73.029404, 154.0], [81.034401, 26.0], [83.013603, 42.0], [85.029404, 29.0], [87.0084, 27.0], [89.0243, 518.0], [97.029198, 116.0], [99.008698, 407.0], [99.747498, 20.0], [101.0243, 549.0], [113.024399, 138.0], [114.139702, 20.0], [115.039902, 56.0], [117.019402, 30.0], [119.034897, 194.0], [125.024399, 37.0], [131.034805, 64.0], [140.660095, 21.0], [143.0354, 146.0], [149.044998, 43.0], [160.061096, 25.0], [161.009094, 999.0], [161.045303, 472.0], [161.059998, 23.0], [161.065002, 30.0], [164.201797, 25.0], [179.056, 690.0], [221.066101, 158.0], [263.077606, 28.0], [305.087708, 22.0], [323.098785, 118.0], [341.108185, 55.0], [383.119995, 35.0], [396.966888, 23.0], [503.162811, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 164.0475 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330728", "EXTRACTSCAN": "9189", "SCANS": "9189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3900000000-1b4e9dbee6a753051066"}, "peaks": [[54.263699, 12.0], [55.0187, 13.0], [57.034199, 15.0], [59.0135, 135.0], [63.804298, 12.0], [71.013802, 147.0], [72.992996, 218.0], [73.029198, 42.0], [75.008499, 37.0], [80.458397, 14.0], [85.0243, 18.0], [85.029404, 256.0], [87.008698, 22.0], [89.0242, 133.0], [92.065399, 16.0], [95.013901, 87.0], [99.008499, 33.0], [101.024101, 68.0], [103.003502, 170.0], [113.016296, 31.0], [113.0243, 999.0], [113.032501, 25.0], [115.003502, 30.0], [117.019798, 24.0], [129.019104, 49.0], [131.034805, 116.0], [133.014206, 69.0], [137.060806, 57.0], [157.014297, 42.0], [163.024902, 33.0], [175.024704, 138.0], [181.0504, 158.0], [193.016907, 31.0], [193.035202, 864.0], [205.3806, 24.0], [232.800797, 17.0], [260.830811, 16.0], [277.072113, 22.0], [277.10791, 18.0], [357.02951, 22.0], [357.078003, 41.0], [357.121094, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 723.493 Da; putative annotation: N/A; putative formula: C41H65N5O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "930.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330729", "EXTRACTSCAN": "9190", "SCANS": "9190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-8b324b098e5965b38178"}, "peaks": [[75.299698, 14.0], [81.312897, 15.0], [87.007301, 93.0], [90.576302, 15.0], [93.033096, 516.0], [93.038696, 26.0], [104.562897, 15.0], [126.881401, 15.0], [135.043793, 564.0], [135.054001, 31.0], [137.023193, 999.0], [163.038803, 78.0], [179.033997, 635.0], [207.029099, 353.0], [207.047394, 23.0], [240.889893, 16.0], [301.894287, 19.0], [408.600494, 16.0], [451.901794, 19.0], [485.568909, 18.0], [584.668213, 20.0], [800.56427, 18.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:102040\"\" (delta mass: 79.9771 Da; putative annotation: N/A; putative formula: O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:4778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330730", "EXTRACTSCAN": "9191", "SCANS": "9191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1920000000-5396e0686f3a255a66b6"}, "peaks": [[59.012699, 11.0], [74.023102, 13.0], [79.955803, 45.0], [89.022797, 62.0], [96.958504, 97.0], [108.020103, 19.0], [123.043404, 74.0], [134.045502, 23.0], [152.009705, 100.0], [167.033096, 999.0], [168.036499, 35.0], [186.990799, 36.0], [190.052399, 28.0], [203.000305, 35.0], [205.001404, 23.0], [246.989594, 240.0], [247.012695, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 80.0803 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ea:scan:568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330731", "EXTRACTSCAN": "9192", "SCANS": "9192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-4900000000-180ab1dbc69f628bf396"}, "peaks": [[51.335499, 80.0], [57.033798, 78.0], [58.900902, 74.0], [62.192001, 82.0], [77.863899, 94.0], [79.956902, 525.0], [80.964897, 181.0], [83.715897, 80.0], [92.995697, 689.0], [96.959999, 171.0], [108.987297, 81.0], [110.7006, 83.0], [119.011497, 99.0], [121.066002, 700.0], [123.045303, 174.0], [140.998306, 103.0], [142.006302, 999.0], [155.0345, 100.0], [158.9879, 343.0], [178.087494, 849.0], [184.300995, 90.0], [194.925003, 197.0], [221.965103, 150.0], [222.078003, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid sulfateacid lactone (delta mass: 13.4926 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:4766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330732", "EXTRACTSCAN": "9193", "SCANS": "9193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0590000000-7c23b5ff19fab9b59fc8"}, "peaks": [[59.014099, 179.0], [79.958199, 25.0], [121.028, 30.0], [122.036201, 74.0], [133.036804, 21.0], [135.044495, 27.0], [136.056396, 32.0], [137.059692, 339.0], [138.064194, 44.0], [162.020294, 38.0], [163.044601, 19.0], [166.019806, 18.0], [167.021393, 18.0], [179.034302, 129.0], [180.065094, 53.0], [180.480896, 29.0], [181.049896, 658.0], [182.052307, 76.0], [183.054001, 22.0], [195.029495, 20.0], [197.041595, 35.0], [202.072205, 34.0], [203.090302, 15.0], [204.991806, 34.0], [214.965698, 20.0], [215.089294, 23.0], [217.017593, 182.0], [218.021606, 51.0], [219.004807, 41.0], [222.990997, 152.0], [223.994202, 42.0], [225.064102, 20.0], [230.936707, 18.0], [239.950394, 43.0], [250.140198, 22.0], [254.972198, 56.0], [255.099304, 30.0], [255.232193, 172.0], [256.235901, 33.0], [258.992493, 145.0], [259.996613, 20.0], [260.053986, 25.0], [261.006805, 999.0], [262.01181, 216.0], [263.004791, 139.0], [264.081787, 18.0], [264.16449, 16.0], [265.094604, 20.0], [266.07019, 27.0], [269.24649, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 296.1985 Da; putative annotation: N/A; putative formula: C17H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_24LM_BESC-307-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run80:scan:521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330733", "EXTRACTSCAN": "9194", "SCANS": "9194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-6300900000-fdef377aa5c226832ee5"}, "peaks": [[59.013199, 512.0], [71.013298, 144.0], [72.992599, 13.0], [73.0289, 25.0], [83.0131, 15.0], [85.029198, 57.0], [87.008598, 17.0], [89.024002, 63.0], [95.013603, 14.0], [99.008598, 23.0], [101.024399, 119.0], [113.024498, 86.0], [119.035004, 27.0], [135.044907, 11.0], [143.035202, 25.0], [159.030304, 25.0], [161.045395, 212.0], [171.4991, 10.0], [179.056107, 17.0], [218.585907, 12.0], [253.181503, 44.0], [290.564514, 10.0], [325.2034, 10.0], [415.23349, 999.0], [431.109406, 11.0], [466.3125, 11.0], [475.147797, 71.0], [475.254395, 122.0], [475.377594, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Licochalcone A (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:3009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330734", "EXTRACTSCAN": "9195", "SCANS": "9195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000000-018216dadfc1439e7fb0"}, "peaks": [[93.032997, 31.0], [108.020203, 38.0], [217.123001, 11.0], [229.086304, 28.0], [243.1026, 25.0], [268.073608, 24.0], [281.082397, 12.0], [305.118408, 33.0], [307.096802, 17.0], [337.144287, 999.0], [359.125305, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 1,6-bis(acetyloxy)-11-hydroxy-7-oxoabieta-8,11,13-trien-18-oate (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:3121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330735", "EXTRACTSCAN": "9196", "SCANS": "9196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0022900000-e4b3bcd68b660a9d15d1"}, "peaks": [[59.012402, 136.0], [213.091507, 64.0], [214.099792, 21.0], [231.102097, 53.0], [269.118195, 157.0], [287.129089, 39.0], [301.144592, 112.0], [329.139404, 74.0], [361.165588, 190.0], [417.191895, 999.0], [459.202698, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 162.0322 Da; putative annotation: N/A; putative formula: C2H6N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12a-B-CC:scan:4697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330736", "EXTRACTSCAN": "9197", "SCANS": "9197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8910000000-f98864a1bc2d710a0623"}, "peaks": [[55.944801, 62.0], [57.033199, 65.0], [57.946499, 49.0], [58.379299, 53.0], [59.012199, 98.0], [62.4016, 54.0], [67.651199, 51.0], [71.0121, 73.0], [73.027802, 172.0], [85.027901, 999.0], [89.022903, 58.0], [103.038597, 219.0], [111.429901, 50.0], [113.023003, 142.0], [129.018295, 183.0], [135.0439, 124.0], [147.028702, 216.0], [150.545105, 62.0], [161.023499, 287.0], [173.008499, 115.0], [191.018997, 398.0], [249.0616, 261.0], [349.465698, 70.0], [353.108887, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:10030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330737", "EXTRACTSCAN": "9198", "SCANS": "9198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2901000000-2fcaed30f902b5b83ce7"}, "peaks": [[59.012501, 11.0], [61.987, 53.0], [63.991199, 11.0], [67.017403, 44.0], [71.012398, 34.0], [83.0485, 14.0], [93.033203, 260.0], [94.036301, 12.0], [108.943497, 12.0], [111.0439, 49.0], [112.984299, 12.0], [119.049004, 115.0], [129.974503, 16.0], [133.537094, 12.0], [137.023697, 61.0], [155.034103, 32.0], [159.737305, 13.0], [163.039093, 180.0], [164.042496, 22.0], [173.044601, 999.0], [174.047897, 67.0], [185.021103, 15.0], [243.065994, 19.0], [253.046997, 18.0], [337.093201, 250.0], [338.095886, 39.0], [359.073486, 24.0], [390.742706, 13.0], [405.132111, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 338.2492 Da; putative annotation: N/A; putative formula: C19H35N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:10465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330738", "EXTRACTSCAN": "9199", "SCANS": "9199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9603040000-cf9419463d24b0833539"}, "peaks": [[51.447701, 38.0], [57.0345, 73.0], [59.0135, 251.0], [71.013603, 276.0], [72.992897, 111.0], [73.029503, 51.0], [75.008499, 302.0], [85.029297, 432.0], [87.008499, 140.0], [89.0243, 66.0], [91.7752, 38.0], [95.013603, 82.0], [99.008797, 98.0], [99.334702, 36.0], [100.933502, 129.0], [102.839302, 32.0], [103.003601, 47.0], [113.0243, 656.0], [115.003799, 52.0], [116.012199, 49.0], [116.928497, 152.0], [117.018997, 54.0], [120.047302, 40.0], [121.228203, 36.0], [157.015396, 51.0], [175.024597, 140.0], [178.287796, 43.0], [193.035706, 48.0], [205.840607, 38.0], [307.226288, 46.0], [337.239502, 640.0], [431.129089, 34.0], [467.94931, 41.0], [513.27417, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 496.1279 Da; putative annotation: N/A; putative formula: C29H24N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:6039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330739", "EXTRACTSCAN": "9200", "SCANS": "9200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-5940020000-0eb28cadd81f7a25b47a"}, "peaks": [[57.033199, 25.0], [59.012402, 196.0], [66.124397, 20.0], [67.6343, 19.0], [71.012299, 63.0], [75.007202, 164.0], [85.027901, 330.0], [87.007301, 56.0], [89.022697, 55.0], [95.012001, 129.0], [99.007301, 115.0], [103.001999, 64.0], [107.0485, 238.0], [113.022697, 999.0], [113.042297, 28.0], [115.001801, 27.0], [117.017403, 53.0], [129.017303, 30.0], [141.014999, 49.0], [166.994598, 25.0], [175.022705, 240.0], [184.444901, 27.0], [283.080292, 878.0], [343.03421, 39.0], [365.082703, 31.0], [589.148926, 531.0], [590.149719, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 314.1009 Da; putative annotation: N/A; putative formula: C15H22O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:9993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330740", "EXTRACTSCAN": "9201", "SCANS": "9201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-8798000000-b9d0c82deb887a35f6ca"}, "peaks": [[50.7211, 81.0], [53.285099, 65.0], [54.755299, 78.0], [59.772202, 76.0], [60.118698, 76.0], [60.738899, 79.0], [61.987499, 253.0], [63.254501, 76.0], [64.930901, 77.0], [65.7901, 75.0], [77.283501, 86.0], [83.049698, 216.0], [91.913597, 167.0], [121.029404, 439.0], [122.1912, 90.0], [135.044693, 95.0], [147.045197, 121.0], [156.719803, 85.0], [165.860001, 87.0], [169.014206, 96.0], [179.070999, 138.0], [180.373001, 101.0], [203.072006, 107.0], [205.086899, 921.0], [206.0905, 147.0], [212.855606, 96.0], [219.101898, 108.0], [222.240601, 87.0], [285.540405, 100.0], [327.123505, 999.0], [328.127014, 368.0], [341.137604, 149.0], [435.917114, 102.0], [624.605713, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 514.3133 Da; putative annotation: N/A; putative formula: C32H42N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:10954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330741", "EXTRACTSCAN": "9202", "SCANS": "9202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9810100000-e9fbb848ede511da3b78"}, "peaks": [[59.013199, 406.0], [59.530701, 58.0], [71.013298, 470.0], [73.029198, 110.0], [74.035797, 63.0], [75.668098, 76.0], [79.962303, 65.0], [84.914497, 67.0], [85.029503, 77.0], [85.289497, 74.0], [87.0495, 70.0], [89.024101, 999.0], [91.9142, 110.0], [101.024399, 353.0], [102.027702, 93.0], [113.024803, 249.0], [113.921997, 73.0], [119.035103, 159.0], [127.963097, 71.0], [131.034897, 459.0], [146.7621, 78.0], [149.0457, 200.0], [161.046295, 75.0], [162.373795, 72.0], [163.391296, 81.0], [166.0439, 75.0], [182.158798, 86.0], [191.056107, 370.0], [216.456894, 71.0], [269.553894, 76.0], [278.820587, 86.0], [287.2229, 153.0], [365.497711, 93.0], [409.218811, 84.0], [485.312408, 164.0], [486.318207, 118.0], [574.890686, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 60.0217 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330742", "EXTRACTSCAN": "9203", "SCANS": "9203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6690000000-3bafaf1c9706136503aa"}, "peaks": [[59.013599, 264.0], [71.013802, 262.0], [72.993202, 124.0], [73.029503, 167.0], [74.007004, 106.0], [78.959099, 275.0], [78.986, 155.0], [79.957497, 373.0], [80.965302, 999.0], [85.029602, 106.0], [87.008797, 124.0], [89.024498, 221.0], [90.027802, 153.0], [96.960197, 335.0], [96.969704, 144.0], [101.024399, 255.0], [102.027702, 137.0], [110.024696, 145.0], [113.024399, 150.0], [114.027702, 122.0], [122.061302, 144.0], [124.007698, 474.0], [125.873199, 289.0], [126.905296, 162.0], [147.012405, 138.0], [148.076996, 97.0], [149.061295, 95.0], [150.056503, 128.0], [157.863205, 252.0], [162.048904, 132.0], [166.051102, 108.0], [166.087402, 234.0], [167.083298, 104.0], [182.012894, 172.0], [192.066895, 171.0], [208.090805, 117.0], [210.077301, 244.0], [210.113693, 118.0], [215.886795, 280.0], [216.463699, 226.0], [217.866196, 178.0], [217.884201, 625.0], [220.871506, 164.0], [238.992996, 523.0], [254.016205, 999.0], [254.033798, 522.0], [254.066803, 545.0], [254.080505, 133.0], [254.0979, 309.0], [254.116104, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Altamisic acid (delta mass: 480.1828 Da; putative annotation: N/A; putative formula: C27H25N6OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8495:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330743", "EXTRACTSCAN": "9204", "SCANS": "9204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190000000-0817d12b18a0f5d7267b"}, "peaks": [[123.082802, 20.0], [137.061005, 14.0], [137.098007, 13.0], [148.050995, 15.0], [157.099396, 13.0], [161.063202, 17.0], [173.131897, 35.0], [191.104294, 17.0], [191.145096, 79.0], [217.1194, 36.0], [235.134995, 271.0], [253.141907, 15.0], [261.110199, 32.0], [276.845795, 13.0], [277.10611, 13.0], [279.124115, 999.0], [280.12149, 11.0], [338.548004, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 46.0291 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8505:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330744", "EXTRACTSCAN": "9205", "SCANS": "9205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-1963336200-38c085e91c966d9620dc"}, "peaks": [[71.012901, 16.0], [73.036797, 46.0], [81.036797, 27.0], [85.0308, 57.0], [89.027496, 90.0], [95.013496, 25.0], [99.0466, 133.0], [113.024597, 256.0], [119.034203, 129.0], [125.024399, 71.0], [129.016602, 90.0], [131.035095, 105.0], [143.000504, 54.0], [143.034393, 343.0], [149.043106, 26.0], [151.868393, 29.0], [153.050598, 31.0], [159.031601, 43.0], [161.045502, 437.0], [162.052994, 25.0], [179.0578, 524.0], [203.051193, 145.0], [221.067902, 743.0], [245.067703, 116.0], [249.062302, 47.0], [263.07959, 378.0], [282.364014, 58.0], [284.703186, 20.0], [305.090515, 63.0], [323.098999, 507.0], [324.10379, 16.0], [332.571991, 29.0], [341.109009, 304.0], [365.118988, 27.0], [423.150208, 52.0], [427.787201, 29.0], [456.142792, 30.0], [485.154785, 565.0], [486.153992, 68.0], [489.042389, 16.0], [503.155396, 403.0], [527.174011, 28.0], [585.204529, 293.0], [647.206421, 999.0], [648.19928, 115.0], [665.214783, 244.0], [666.213684, 118.0], [743.15387, 27.0], [747.254089, 558.0], [751.673706, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of deferrioxamine E (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330745", "EXTRACTSCAN": "9206", "SCANS": "9206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0913030000-ee302138dfed11057d21"}, "peaks": [[98.021202, 56.0], [98.022102, 118.0], [98.023003, 183.0], [98.023903, 184.0], [98.024803, 118.0], [98.025803, 57.0], [155.114105, 52.0], [155.115997, 91.0], [155.117798, 119.0], [155.119598, 94.0], [155.121506, 55.0], [163.084503, 51.0], [163.086502, 66.0], [163.088501, 50.0], [181.090103, 92.0], [181.092407, 298.0], [181.094696, 544.0], [181.097, 763.0], [181.099304, 653.0], [181.101593, 395.0], [181.103897, 157.0], [199.098206, 66.0], [199.100906, 234.0], [199.103607, 550.0], [199.106201, 893.0], [199.108902, 999.0], [199.111603, 691.0], [199.114197, 366.0], [199.116898, 109.0], [217.110703, 96.0], [217.1138, 223.0], [217.116806, 362.0], [217.119904, 402.0], [217.122894, 277.0], [217.1259, 145.0], [399.199799, 75.0], [399.207397, 251.0], [399.214905, 480.0], [399.222504, 704.0], [399.230103, 642.0], [399.23761, 399.0], [399.245209, 174.0], [599.291504, 64.0], [599.30542, 222.0], [599.319275, 474.0], [599.333191, 746.0], [599.347229, 773.0], [599.361084, 509.0], [599.375, 255.0], [599.388916, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 310.1203 Da; putative annotation: N/A; putative formula: C19H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_D4:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330746", "EXTRACTSCAN": "9207", "SCANS": "9207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9422300000-211411894840a4fc82a4"}, "peaks": [[52.240501, 76.0], [54.7785, 90.0], [59.013199, 901.0], [71.013397, 339.0], [85.029297, 138.0], [86.372002, 105.0], [89.0242, 463.0], [97.029099, 283.0], [101.0242, 345.0], [108.931198, 123.0], [113.024803, 173.0], [113.795998, 110.0], [119.0355, 150.0], [123.986, 100.0], [163.036194, 105.0], [172.924698, 113.0], [215.714706, 105.0], [225.0923, 258.0], [227.171799, 101.0], [249.650894, 114.0], [268.414886, 115.0], [309.114288, 427.0], [374.008911, 118.0], [489.175812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 334.1483 Da; putative annotation: N/A; putative formula: C22H23OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090013:080_MSmeg_WT1:scan:1462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330747", "EXTRACTSCAN": "9208", "SCANS": "9208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0209000000-df21b7369fbe4a9b1e1f"}, "peaks": [[141.940903, 14.0], [183.012894, 493.0], [184.027206, 25.0], [311.17041, 664.0], [325.186188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of bergenin CollisionEnergy:102040 (delta mass: 328.0978 Da; putative annotation: N/A; putative formula: C17H17N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_RE3_01_8377:scan:217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330748", "EXTRACTSCAN": "9209", "SCANS": "9209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0259000000-bb80355da75d060fba0b"}, "peaks": [[166.026993, 13.0], [178.0224, 11.0], [190.027206, 16.0], [192.005997, 174.0], [193.014404, 96.0], [194.020996, 57.0], [206.0224, 23.0], [207.029297, 418.0], [220.037506, 12.0], [221.007095, 19.0], [234.0159, 110.0], [237.039993, 56.0], [249.041504, 128.0], [312.048615, 164.0], [327.072601, 999.0], [328.078186, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 17.9952 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_AAM_S3_W1:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330749", "EXTRACTSCAN": "9210", "SCANS": "9210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3900000000-04d64f1d2f9e86d14358"}, "peaks": [[59.012901, 338.0], [73.0299, 125.0], [85.032204, 270.0], [158.060898, 184.0], [160.041901, 741.0], [186.055893, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 366.0801 Da; putative annotation: N/A; putative formula: C19H10N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:9706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330750", "EXTRACTSCAN": "9211", "SCANS": "9211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gi-9671000000-cda7783428c0eb09ba5a"}, "peaks": [[52.292301, 85.0], [52.735199, 71.0], [55.589199, 86.0], [59.0131, 438.0], [60.674198, 74.0], [61.505798, 94.0], [70.0765, 74.0], [71.013199, 324.0], [73.362999, 79.0], [74.457497, 77.0], [83.049698, 999.0], [88.871597, 86.0], [89.024002, 354.0], [91.913399, 298.0], [94.4151, 104.0], [99.865402, 100.0], [109.029404, 184.0], [113.0243, 94.0], [121.029297, 787.0], [125.024002, 112.0], [141.422897, 90.0], [151.320404, 105.0], [161.0242, 108.0], [169.014099, 387.0], [175.039703, 116.0], [181.050507, 156.0], [189.019196, 210.0], [192.145203, 89.0], [199.040298, 132.0], [203.035294, 125.0], [205.086899, 439.0], [215.0354, 228.0], [217.050903, 130.0], [219.102295, 216.0], [220.037796, 278.0], [221.3853, 99.0], [229.051193, 138.0], [231.030106, 198.0], [236.573898, 89.0], [236.588104, 96.0], [247.024994, 339.0], [255.030594, 107.0], [268.268005, 93.0], [282.382294, 106.0], [327.12439, 275.0], [328.128387, 109.0], [543.150024, 244.0], [693.199585, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 185.8967 Da; putative annotation: N/A; putative formula: C2H4P2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.922000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:5799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330751", "EXTRACTSCAN": "9212", "SCANS": "9212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-5934000000-0c5a83adf2c2c3099803"}, "peaks": [[59.012402, 193.0], [59.223598, 33.0], [60.5308, 41.0], [66.5243, 36.0], [75.007103, 88.0], [75.757896, 38.0], [78.957397, 80.0], [80.7714, 63.0], [80.9636, 308.0], [85.027901, 208.0], [90.562302, 40.0], [95.012199, 112.0], [99.007004, 133.0], [103.001999, 71.0], [108.935303, 94.0], [110.939102, 140.0], [112.936203, 138.0], [113.022697, 999.0], [116.9272, 49.0], [117.017601, 47.0], [147.3302, 46.0], [148.768494, 41.0], [175.022995, 356.0], [186.946304, 122.0], [202.649002, 38.0], [261.170105, 46.0], [269.282104, 39.0], [279.180206, 258.0], [286.971802, 218.0], [288.933685, 53.0], [288.96701, 239.0], [322.948303, 256.0], [324.944885, 756.0], [361.149597, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 124.0142 Da; putative annotation: N/A; putative formula: C6H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:2732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330752", "EXTRACTSCAN": "9213", "SCANS": "9213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06xx-7931000000-98c822970f370ca71c21"}, "peaks": [[56.0303, 44.0], [59.012402, 947.0], [64.950996, 72.0], [66.125, 45.0], [71.012299, 189.0], [72.9916, 849.0], [73.028099, 51.0], [77.005096, 148.0], [78.956902, 75.0], [79.287697, 40.0], [80.340897, 45.0], [85.027901, 349.0], [87.007301, 76.0], [89.022598, 110.0], [95.012398, 122.0], [96.968002, 55.0], [99.007202, 130.0], [101.023102, 114.0], [103.001999, 135.0], [111.007301, 245.0], [112.983902, 131.0], [113.022697, 758.0], [115.001999, 45.0], [116.926903, 68.0], [117.0177, 50.0], [117.637497, 45.0], [125.035202, 70.0], [125.045097, 539.0], [128.033401, 94.0], [129.017593, 99.0], [141.017395, 999.0], [151.023804, 70.0], [174.931793, 97.0], [175.023605, 131.0], [193.033096, 384.0], [201.959305, 209.0], [209.104202, 108.0], [221.840897, 138.0], [227.1138, 202.0], [234.974304, 303.0], [242.0784, 63.0], [243.082001, 204.0], [253.081497, 105.0], [257.089203, 105.0], [300.118408, 91.0], [317.049591, 488.0], [317.1203, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 460.1937 Da; putative annotation: N/A; putative formula: C34H24N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E5_Bell_pepper:scan:886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330753", "EXTRACTSCAN": "9214", "SCANS": "9214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9810010000-8cd291305998f4e398f9"}, "peaks": [[57.033798, 22.0], [59.013, 999.0], [69.033897, 18.0], [71.012901, 378.0], [72.992302, 48.0], [73.028397, 329.0], [75.008202, 17.0], [83.013496, 47.0], [83.049202, 14.0], [85.028702, 205.0], [87.008102, 152.0], [87.044296, 27.0], [89.024002, 409.0], [97.029404, 36.0], [101.0242, 750.0], [103.039902, 242.0], [113.024399, 91.0], [115.039803, 121.0], [119.034698, 155.0], [123.081902, 15.0], [124.0158, 31.0], [125.024002, 91.0], [127.039902, 55.0], [131.035004, 160.0], [137.024796, 14.0], [143.034897, 219.0], [145.050293, 94.0], [151.075897, 19.0], [161.024597, 37.0], [161.046097, 16.0], [163.061493, 543.0], [179.055099, 14.0], [205.070801, 266.0], [247.081299, 31.0], [255.087097, 24.0], [307.104401, 16.0], [350.995514, 13.0], [431.191986, 19.0], [449.200592, 183.0], [595.262573, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Naloxone N-oxide (delta mass: 39.0574 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3E_neg:scan:1873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330754", "EXTRACTSCAN": "9215", "SCANS": "9215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0129000000-c7f7e362d53833cb3a28"}, "peaks": [[58.028599, 58.0], [73.028198, 25.0], [85.064499, 36.0], [87.0439, 28.0], [95.539001, 20.0], [101.059799, 37.0], [108.707901, 19.0], [112.984497, 105.0], [113.059303, 22.0], [119.048698, 33.0], [135.254807, 19.0], [135.607101, 19.0], [160.052399, 29.0], [189.127808, 25.0], [217.123596, 28.0], [217.680405, 58.0], [217.706207, 67.0], [219.138794, 39.0], [231.138, 21.0], [235.133499, 30.0], [238.993607, 33.0], [239.127594, 26.0], [249.150101, 21.0], [251.129303, 40.0], [263.129395, 45.0], [265.142395, 18.0], [275.166107, 28.0], [275.200989, 38.0], [279.138885, 39.0], [280.109192, 26.0], [293.210602, 58.0], [301.180115, 25.0], [305.139099, 25.0], [308.10321, 62.0], [315.160095, 37.0], [319.154297, 22.0], [319.191315, 77.0], [323.128601, 999.0], [324.132111, 221.0], [325.133301, 33.0], [335.184601, 42.0], [337.203491, 111.0], [338.202515, 35.0], [340.154388, 80.0], [345.171387, 24.0], [347.186188, 20.0], [349.1633, 50.0], [363.180908, 51.0], [365.194885, 22.0], [381.191803, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool9_20230523074105:scan:3427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330755", "EXTRACTSCAN": "9216", "SCANS": "9216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-9933c43917bdbbbfa1d4"}, "peaks": [[53.053001, 11.0], [60.476601, 13.0], [64.3964, 13.0], [66.154198, 11.0], [77.281998, 14.0], [90.320801, 12.0], [92.994499, 51.0], [103.151001, 12.0], [132.979904, 27.0], [141.069397, 23.0], [142.992401, 17.0], [157.065201, 42.0], [158.036697, 126.0], [167.048904, 42.0], [175.075699, 50.0], [184.0522, 192.0], [185.060196, 999.0], [185.074402, 20.0], [186.032806, 17.0], [203.071198, 54.0], [208.982803, 24.0], [209.002701, 32.0], [225.002304, 37.0], [228.989395, 59.0], [229.049698, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 18.0205 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060039:scan:1589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330756", "EXTRACTSCAN": "9217", "SCANS": "9217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-15271d78ac6df213f432"}, "peaks": [[128.035095, 11.0], [146.0457, 11.0], [151.112701, 25.0], [169.123001, 19.0], [181.123306, 10.0], [195.102402, 53.0], [213.113007, 41.0], [239.092102, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Epoxysuccinyl-L-leucylamido(4-guanidino)butane (delta mass: 35.9763 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Contacto:scan:2242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330757", "EXTRACTSCAN": "9218", "SCANS": "9218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4933000000-78fe780376cda7631dcf"}, "peaks": [[55.334301, 41.0], [58.0406, 61.0], [68.782402, 46.0], [68.9953, 52.0], [87.008698, 684.0], [102.503998, 52.0], [112.087303, 97.0], [114.091599, 281.0], [123.698196, 57.0], [149.416397, 52.0], [155.082199, 85.0], [185.165497, 999.0], [197.166199, 66.0], [210.159607, 65.0], [210.605606, 52.0], [211.481201, 50.0], [214.192398, 83.0], [226.154907, 64.0], [226.192001, 125.0], [227.187195, 123.0], [268.178406, 88.0], [268.211792, 57.0], [300.599396, 58.0], [312.201599, 93.0], [333.613007, 51.0], [356.194611, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bestatin (delta mass: 57.9582 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_DEP:scan:2714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330758", "EXTRACTSCAN": "9219", "SCANS": "9219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-1906000000-8033f27c58d4959152d2"}, "peaks": [[68.735901, 18.0], [68.9515, 17.0], [72.992599, 80.0], [73.205597, 19.0], [78.788101, 21.0], [84.0812, 21.0], [88.5196, 17.0], [89.937698, 17.0], [105.0774, 18.0], [107.518799, 19.0], [114.092201, 193.0], [130.087006, 999.0], [131.049698, 35.0], [133.065308, 110.0], [138.844299, 21.0], [142.086304, 41.0], [144.102203, 97.0], [159.740295, 21.0], [188.092407, 31.0], [263.17569, 93.0], [274.688293, 23.0], [307.165802, 903.0], [365.123688, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyltyrosine (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Doentes:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330759", "EXTRACTSCAN": "9220", "SCANS": "9220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-12cdd09e73d293d115b7"}, "peaks": [[56.7365, 41.0], [74.066704, 44.0], [76.464302, 42.0], [79.927002, 46.0], [79.956703, 346.0], [84.973198, 45.0], [86.024498, 476.0], [93.034103, 59.0], [119.042397, 48.0], [119.049896, 602.0], [159.645004, 57.0], [161.587906, 47.0], [163.039597, 721.0], [166.629898, 47.0], [194.048599, 967.0], [194.081406, 999.0], [216.063705, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-1-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl)hexitol (delta mass: 356.1142 Da; putative annotation: N/A; putative formula: C13H24O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330760", "EXTRACTSCAN": "9221", "SCANS": "9221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0019200000-0799e149834363047c64"}, "peaks": [[163.041107, 25.0], [209.067703, 39.0], [285.042114, 37.0], [297.042114, 75.0], [298.049988, 15.0], [299.058105, 43.0], [327.05249, 999.0], [339.053406, 31.0], [355.105988, 32.0], [357.062592, 330.0], [357.1185, 19.0], [369.0625, 33.0], [393.06131, 17.0], [447.09491, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-1-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl)hexitol (delta mass: 349.1409 Da; putative annotation: N/A; putative formula: C14H28N3OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330761", "EXTRACTSCAN": "9222", "SCANS": "9222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0019200000-5a5e495bfe94ba40f46f"}, "peaks": [[55.337101, 16.0], [62.881802, 18.0], [64.633797, 16.0], [68.582397, 17.0], [126.682503, 17.0], [128.743896, 16.0], [145.171402, 19.0], [167.8918, 18.0], [231.761703, 17.0], [232.026993, 20.0], [243.116699, 20.0], [285.042511, 31.0], [286.865387, 16.0], [287.107208, 30.0], [297.042114, 52.0], [299.057098, 24.0], [327.05249, 999.0], [339.053009, 29.0], [357.062592, 324.0], [369.066986, 30.0], [447.095306, 447.0], [586.771484, 16.0], [782.586426, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin A1 (delta mass: 348.2312 Da; putative annotation: N/A; putative formula: C22H28N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330762", "EXTRACTSCAN": "9223", "SCANS": "9223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0059000000-c34b6bb61c0d3edc7dc7"}, "peaks": [[109.065804, 12.0], [113.097198, 33.0], [137.097702, 26.0], [191.144394, 52.0], [209.118393, 32.0], [219.175797, 40.0], [221.118393, 33.0], [223.134201, 42.0], [235.134399, 228.0], [273.222992, 272.0], [317.213013, 999.0], [335.223785, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Sulfobenzoic acid (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_24_EMR_04_10_MD_Hilic_neg-EMR_04_10_MD:scan:1931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330763", "EXTRACTSCAN": "9224", "SCANS": "9224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-2390000000-0e2a79824cf4ab582981"}, "peaks": [[41.999199, 54.0], [59.015202, 44.0], [75.026703, 38.0], [79.957901, 20.0], [80.9645, 313.0], [88.039497, 70.0], [93.033501, 248.0], [96.005501, 51.0], [96.957802, 27.0], [109.030602, 10.0], [114.020798, 29.0], [116.063698, 11.0], [119.014999, 163.0], [129.105499, 11.0], [130.060898, 17.0], [131.080704, 49.0], [137.019104, 11.0], [137.023697, 79.0], [141.061203, 18.0], [141.103699, 12.0], [143.037292, 23.0], [156.997803, 310.0], [158.129105, 206.0], [180.994507, 41.0], [184.106995, 46.0], [200.985504, 999.0], [201.070602, 14.0], [201.098495, 14.0], [202.118805, 718.0], [208.861801, 11.0], [228.098495, 129.0], [244.975601, 720.0], [245.076996, 15.0], [245.100693, 86.0], [245.120895, 43.0], [245.138, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 328.8111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330764", "EXTRACTSCAN": "9225", "SCANS": "9225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-6679000000-6061830bfbfd4ba0c4c9"}, "peaks": [[53.875, 24.0], [55.5429, 24.0], [59.012402, 240.0], [61.9869, 49.0], [66.135803, 278.0], [71.012398, 34.0], [83.716301, 25.0], [86.412804, 25.0], [89.022903, 255.0], [91.020599, 260.0], [94.923599, 40.0], [101.023102, 176.0], [103.038597, 30.0], [113.0233, 91.0], [119.033501, 121.0], [141.016098, 30.0], [152.994293, 128.0], [161.0448, 58.0], [165.040207, 128.0], [171.1017, 49.0], [179.055603, 382.0], [187.097107, 56.0], [223.028305, 32.0], [253.217194, 46.0], [255.231903, 145.0], [269.249207, 97.0], [279.232086, 54.0], [281.247986, 200.0], [282.252686, 24.0], [283.265198, 479.0], [284.267212, 341.0], [293.179413, 98.0], [303.232086, 42.0], [304.236206, 25.0], [311.167694, 51.0], [325.183899, 47.0], [326.187408, 50.0], [331.263794, 113.0], [332.266815, 51.0], [339.200989, 118.0], [341.108307, 999.0], [342.111298, 107.0], [363.091095, 56.0], [387.294586, 25.0], [396.949005, 24.0], [419.2565, 25.0], [518.815613, 26.0], [588.535828, 26.0], [669.405212, 31.0], [669.462708, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 120.4494 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S091:scan:6927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330765", "EXTRACTSCAN": "9226", "SCANS": "9226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl0-0950000000-9aa32f3a2784785945ec"}, "peaks": [[122.033699, 656.0], [123.045898, 439.0], [151.042999, 724.0], [199.101105, 279.0], [283.116913, 999.0], [288.934998, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-nitro-1H-indole-2-carboxylate (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002509:Neg_NATstd5_1_R1:scan:4130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330766", "EXTRACTSCAN": "9227", "SCANS": "9227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0090000000-0118707d3980c0e01575"}, "peaks": [[112.984802, 11.0], [147.055603, 21.0], [161.035095, 41.0], [173.035004, 13.0], [191.045502, 91.0], [218.987793, 17.0], [219.040604, 999.0], [220.0439, 64.0], [278.98761, 23.0], [279.06189, 649.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 252.1365 Da; putative annotation: N/A; putative formula: C14H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330767", "EXTRACTSCAN": "9228", "SCANS": "9228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-9220100000-680e819239a831129f5b"}, "peaks": [[51.402401, 88.0], [57.033001, 206.0], [59.012402, 485.0], [62.977501, 100.0], [65.218201, 124.0], [67.845703, 119.0], [71.012398, 411.0], [72.991096, 113.0], [75.007401, 337.0], [75.3349, 112.0], [79.956001, 196.0], [80.906097, 112.0], [80.963699, 204.0], [85.028, 940.0], [86.112, 121.0], [89.023003, 144.0], [95.012497, 206.0], [96.958603, 282.0], [99.007103, 357.0], [103.002502, 127.0], [113.023201, 759.0], [122.267097, 157.0], [165.490997, 143.0], [203.850494, 149.0], [207.139099, 329.0], [212.921295, 139.0], [251.128601, 268.0], [259.506897, 153.0], [362.2724, 137.0], [374.09079, 126.0], [427.179596, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 214.1205 Da; putative annotation: N/A; putative formula: C11H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330768", "EXTRACTSCAN": "9229", "SCANS": "9229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mk-6904000000-73320d5905ad2a412fdb"}, "peaks": [[50.131401, 65.0], [59.012501, 501.0], [65.480499, 65.0], [69.3927, 302.0], [69.396797, 175.0], [71.012497, 473.0], [85.028, 97.0], [89.022797, 205.0], [96.779503, 184.0], [101.023003, 241.0], [106.4879, 69.0], [113.023102, 134.0], [116.751602, 93.0], [119.033302, 124.0], [122.152496, 72.0], [123.007103, 103.0], [124.015297, 100.0], [125.023102, 367.0], [127.764503, 72.0], [132.563293, 80.0], [150.030807, 160.0], [160.204605, 70.0], [161.044098, 271.0], [169.013199, 354.0], [177.501999, 83.0], [179.054504, 110.0], [182.020401, 104.0], [195.064804, 141.0], [197.044006, 114.0], [261.133911, 115.0], [347.170105, 999.0], [393.078491, 94.0], [393.170685, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 357.1789 Da; putative annotation: N/A; putative formula: C17H27NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D3:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330769", "EXTRACTSCAN": "9230", "SCANS": "9230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbl-9300100000-a11968d86dce0a4eb00f"}, "peaks": [[51.422298, 178.0], [52.503899, 188.0], [57.4506, 219.0], [59.013302, 769.0], [61.238201, 250.0], [66.447403, 220.0], [66.593399, 225.0], [71.013496, 949.0], [72.904503, 204.0], [73.029297, 537.0], [73.554001, 234.0], [85.029198, 409.0], [89.019302, 204.0], [89.024399, 953.0], [91.922096, 251.0], [101.024597, 999.0], [113.025101, 507.0], [161.045898, 543.0], [179.889008, 297.0], [256.172699, 288.0], [292.434509, 242.0], [331.175415, 310.0], [421.723389, 280.0], [493.227112, 960.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 40.0774 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:17733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330770", "EXTRACTSCAN": "9231", "SCANS": "9231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-feedca9692845451aa5f"}, "peaks": [[183.009399, 170.0], [183.022797, 85.0], [184.015701, 102.0], [325.156403, 136.0], [325.18631, 999.0], [326.183685, 91.0], [326.202911, 45.0], [365.26651, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 287.0861 Da; putative annotation: N/A; putative formula: C11H18N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-3-E068_IR002__230:scan:4734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330771", "EXTRACTSCAN": "9232", "SCANS": "9232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-9ce0e5df54ef2498b90c"}, "peaks": [[72.0075, 42.0], [73.027901, 36.0], [74.023102, 11.0], [79.956001, 22.0], [83.0485, 10.0], [93.032997, 165.0], [99.007202, 21.0], [99.043503, 21.0], [111.043503, 90.0], [118.0494, 187.0], [137.023605, 47.0], [155.033997, 39.0], [166.053101, 999.0], [173.044403, 236.0], [286.079193, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 296.1625 Da; putative annotation: N/A; putative formula: C16H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-3-E048_IR002__197:scan:1440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330772", "EXTRACTSCAN": "9233", "SCANS": "9233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9000000000-f89d72a3488163e60ce2"}, "peaks": [[50.389099, 151.0], [51.863899, 115.0], [55.843498, 114.0], [57.272202, 105.0], [59.012299, 999.0], [59.0149, 117.0], [59.900299, 101.0], [63.873299, 110.0], [71.012199, 921.0], [72.880203, 132.0], [73.027802, 259.0], [78.550499, 127.0], [84.152802, 139.0], [85.027702, 210.0], [85.406303, 123.0], [87.007202, 143.0], [89.022797, 239.0], [91.099998, 139.0], [91.903397, 120.0], [93.874496, 143.0], [94.865799, 140.0], [101.022797, 210.0], [163.059402, 234.0], [206.046402, 141.0], [342.2995, 150.0], [371.955811, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330773", "EXTRACTSCAN": "9234", "SCANS": "9234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9401000000-30993351ab92dbb394b8"}, "peaks": [[57.0336, 55.0], [59.012901, 252.0], [69.033699, 48.0], [71.012901, 228.0], [71.049301, 38.0], [72.992203, 252.0], [73.028603, 149.0], [75.007797, 402.0], [81.033699, 63.0], [83.012901, 136.0], [83.049103, 41.0], [85.028603, 241.0], [87.007896, 999.0], [87.0439, 37.0], [89.023399, 172.0], [93.033699, 51.0], [95.012802, 47.0], [95.049202, 40.0], [96.959, 36.0], [97.028603, 146.0], [99.007797, 127.0], [99.044197, 84.0], [101.023499, 159.0], [103.002899, 36.0], [109.028397, 53.0], [111.007797, 88.0], [111.044197, 111.0], [112.015701, 36.0], [113.023499, 142.0], [115.002403, 66.0], [115.039299, 55.0], [117.018501, 47.0], [121.028702, 194.0], [127.039001, 74.0], [129.018494, 186.0], [129.054504, 43.0], [131.070801, 33.0], [137.023697, 60.0], [139.039597, 81.0], [143.034103, 32.0], [145.013702, 93.0], [155.034805, 59.0], [163.060898, 74.0], [173.045807, 38.0], [191.055206, 77.0], [205.071594, 59.0], [222.1362, 31.0], [277.056396, 57.0], [309.082703, 336.0], [309.119812, 439.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 236.0446 Da; putative annotation: N/A; putative formula: C11H4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D7_666:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330774", "EXTRACTSCAN": "9235", "SCANS": "9235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4490000000-598b8219a171a3a46db2"}, "peaks": [[50.931702, 20.0], [52.257301, 19.0], [56.1549, 17.0], [57.0835, 17.0], [59.012798, 145.0], [62.2533, 17.0], [66.362396, 17.0], [67.758598, 17.0], [68.143303, 20.0], [71.013, 179.0], [89.024101, 48.0], [101.0019, 39.0], [141.016602, 61.0], [151.061005, 257.0], [153.465698, 23.0], [166.681702, 22.0], [173.043106, 63.0], [183.005295, 47.0], [193.498703, 21.0], [215.009903, 32.0], [215.031296, 999.0], [215.287201, 20.0], [235.037399, 55.0], [347.094086, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 173.0493 Da; putative annotation: N/A; putative formula: C10H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330775", "EXTRACTSCAN": "9236", "SCANS": "9236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kft-5901000000-7932889c3d36a725e0ee"}, "peaks": [[59.014099, 759.0], [61.075802, 15.0], [65.114403, 16.0], [71.014198, 193.0], [85.029701, 34.0], [89.024902, 269.0], [101.025002, 241.0], [113.024902, 100.0], [119.035599, 107.0], [128.052094, 22.0], [146.061905, 999.0], [172.041199, 479.0], [179.187607, 16.0], [190.052399, 48.0], [196.002701, 16.0], [305.819092, 21.0], [352.105591, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 192.041 Da; putative annotation: N/A; putative formula: C4H9N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098483_n:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330776", "EXTRACTSCAN": "9237", "SCANS": "9237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01wf-5943000000-85a88c2daf0551d83544"}, "peaks": [[59.012299, 433.0], [63.754601, 125.0], [71.012299, 207.0], [71.601196, 129.0], [73.028099, 146.0], [74.699097, 132.0], [89.022903, 286.0], [96.958504, 148.0], [97.027702, 132.0], [99.043503, 191.0], [101.022903, 238.0], [113.023003, 291.0], [117.811401, 131.0], [123.0438, 174.0], [131.0336, 999.0], [143.033997, 330.0], [143.070694, 151.0], [161.080795, 458.0], [174.954498, 172.0], [175.095093, 193.0], [200.224792, 148.0], [201.076202, 220.0], [202.805206, 146.0], [225.007095, 221.0], [273.029694, 933.0], [338.6008, 141.0], [341.086212, 447.0], [341.123993, 507.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 432.3599 Da; putative annotation: N/A; putative formula: C28H48O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098467_n:scan:2474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330777", "EXTRACTSCAN": "9238", "SCANS": "9238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tb-7900001000-50c1fe188f024709fa84"}, "peaks": [[57.033001, 38.0], [59.009602, 18.0], [59.012402, 299.0], [66.074402, 16.0], [71.012299, 176.0], [72.991402, 56.0], [73.027802, 26.0], [75.003502, 22.0], [75.007301, 312.0], [77.134697, 12.0], [84.287498, 14.0], [85.028, 488.0], [87.007301, 89.0], [89.023003, 78.0], [90.927002, 13.0], [91.621902, 14.0], [95.012398, 196.0], [99.007301, 239.0], [100.946701, 14.0], [103.002296, 70.0], [105.018097, 21.0], [106.164299, 13.0], [109.631401, 13.0], [112.984299, 129.0], [113.023003, 999.0], [115.002197, 52.0], [117.018303, 108.0], [128.701294, 18.0], [129.018005, 62.0], [149.059601, 598.0], [157.013107, 29.0], [175.023407, 204.0], [175.037506, 17.0], [175.0737, 16.0], [176.083298, 223.0], [191.106995, 70.0], [214.005005, 15.0], [257.79071, 17.0], [311.2229, 20.0], [431.354095, 69.0], [471.347412, 30.0], [522.322083, 20.0], [539.334106, 59.0], [589.374512, 23.0], [607.382629, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 386.1213 Da; putative annotation: Oleoside 11-methyl ester; putative formula: C17H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E44_NEG:scan:2561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330778", "EXTRACTSCAN": "9239", "SCANS": "9239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-9401220000-467609795279e78061b2"}, "peaks": [[56.300999, 140.0], [59.0126, 999.0], [68.996696, 443.0], [69.033096, 228.0], [69.994003, 479.0], [71.012398, 845.0], [85.028099, 230.0], [89.023003, 222.0], [95.049103, 194.0], [96.778397, 221.0], [101.023003, 671.0], [111.007401, 215.0], [113.022697, 353.0], [117.8601, 144.0], [119.033096, 181.0], [123.043297, 131.0], [127.037903, 177.0], [139.002502, 175.0], [221.065903, 148.0], [385.113586, 582.0], [403.123413, 905.0], [505.768585, 157.0], [519.246277, 832.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 132.0401 Da; putative annotation: D-(?)-Ribose - 30.0 eV; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:PoolQC003_MX746106_negBA_postThackray0020:scan:945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330779", "EXTRACTSCAN": "9240", "SCANS": "9240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gyo-1901000000-f233f7d96c2def492b00"}, "peaks": [[59.013802, 149.0], [71.012802, 66.0], [72.992699, 315.0], [89.021797, 165.0], [101.021599, 39.0], [103.000504, 599.0], [113.0224, 750.0], [131.0327, 623.0], [133.014099, 90.0], [175.029602, 206.0], [193.034805, 999.0], [325.078308, 701.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 208.0874 Da; putative annotation: Porphobilinogen; putative formula: C10H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096903_n:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330780", "EXTRACTSCAN": "9241", "SCANS": "9241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9103100000-a6ee6ee406f430b544eb"}, "peaks": [[59.012402, 999.0], [60.578899, 66.0], [60.9916, 68.0], [71.012497, 597.0], [85.028198, 110.0], [88.986702, 541.0], [89.023003, 778.0], [99.043602, 61.0], [101.023499, 102.0], [113.023003, 125.0], [148.383408, 66.0], [165.055496, 73.0], [225.465607, 59.0], [309.213104, 65.0], [339.088104, 132.0], [341.102509, 300.0], [349.134796, 70.0], [354.109589, 141.0], [384.121002, 95.0], [399.145294, 365.0], [405.852692, 74.0], [417.155212, 153.0], [473.651215, 88.0], [481.167389, 113.0], [549.197083, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 386.1217 Da; putative annotation: Oleoside 11-methyl ester; putative formula: C17H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330781", "EXTRACTSCAN": "9242", "SCANS": "9242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-12f86b6514f609346f47"}, "peaks": [[59.012501, 26.0], [68.997002, 16.0], [69.033203, 28.0], [70.145798, 17.0], [71.012703, 84.0], [72.9916, 16.0], [83.012802, 16.0], [89.023201, 126.0], [95.048302, 27.0], [101.0233, 114.0], [101.918602, 18.0], [113.022903, 51.0], [119.033699, 67.0], [121.028503, 50.0], [122.036301, 16.0], [123.043999, 274.0], [127.038902, 15.0], [137.023804, 25.0], [139.002396, 30.0], [149.023895, 95.0], [150.027695, 27.0], [151.039093, 999.0], [161.044495, 27.0], [165.054596, 17.0], [179.055298, 37.0], [183.1026, 25.0], [185.117401, 20.0], [223.061005, 77.0], [230.748795, 15.0], [291.087494, 40.0], [323.079102, 22.0], [343.124115, 22.0], [393.118713, 27.0], [403.125885, 44.0], [537.160522, 46.0], [539.207275, 16.0], [555.168518, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 72.0176 Da; putative annotation: N/A; putative formula: C2H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:2842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330782", "EXTRACTSCAN": "9243", "SCANS": "9243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-1930000000-bcc0af6dd3d6ce882c3a"}, "peaks": [[50.888401, 25.0], [59.013699, 33.0], [61.803699, 24.0], [87.0084, 64.0], [88.017502, 29.0], [89.731598, 29.0], [93.215103, 31.0], [97.006897, 31.0], [113.035797, 43.0], [118.162399, 36.0], [124.040298, 321.0], [125.0354, 50.0], [126.0569, 31.0], [151.076599, 37.0], [153.055801, 53.0], [157.050598, 39.0], [164.393097, 42.0], [167.032303, 56.0], [167.046204, 999.0], [174.001404, 33.0], [195.066101, 73.0], [197.044006, 73.0], [197.059006, 67.0], [214.072495, 53.0], [239.055801, 71.0], [257.065308, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 104.0469 Da; putative annotation: N/A; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_18:scan:4839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330783", "EXTRACTSCAN": "9244", "SCANS": "9244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ha0-7920000000-b42c4bed9315366047e9"}, "peaks": [[58.005001, 17.0], [59.004398, 15.0], [59.012798, 506.0], [71.001503, 16.0], [71.012703, 660.0], [72.992104, 31.0], [73.028397, 123.0], [80.964104, 52.0], [83.012703, 59.0], [84.044296, 17.0], [85.028397, 173.0], [87.007896, 43.0], [89.0233, 999.0], [90.026604, 22.0], [95.012802, 36.0], [99.0075, 56.0], [101.0233, 840.0], [102.026703, 20.0], [110.984299, 21.0], [113.0233, 455.0], [119.033897, 479.0], [121.0495, 531.0], [121.059601, 18.0], [121.990799, 17.0], [124.005997, 16.0], [125.023399, 19.0], [125.034599, 36.0], [128.034103, 15.0], [129.018097, 17.0], [131.034103, 42.0], [143.033798, 87.0], [149.045395, 37.0], [159.028305, 43.0], [161.044495, 352.0], [162.048004, 17.0], [168.041504, 17.0], [170.0923, 30.0], [172.024002, 35.0], [179.010193, 16.0], [179.054993, 199.0], [198.124207, 16.0], [205.034607, 15.0], [212.022705, 20.0], [239.076599, 15.0], [242.987, 14.0], [267.108612, 25.0], [268.037292, 32.0], [283.008911, 60.0], [283.071899, 20.0], [283.102692, 821.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 664.2459 Da; putative annotation: N/A; putative formula: C43H36O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330784", "EXTRACTSCAN": "9245", "SCANS": "9245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-40f44f08bd83561b0599"}, "peaks": [[68.613899, 70.0], [70.661903, 26.0], [88.734001, 28.0], [90.032402, 29.0], [91.682297, 24.0], [102.053497, 29.0], [104.979401, 25.0], [134.035507, 147.0], [149.060104, 47.0], [151.900894, 25.0], [175.0392, 59.0], [193.049896, 999.0], [204.101898, 23.0], [376.808685, 27.0], [387.144897, 43.0], [450.436707, 25.0], [857.286194, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[5,7-Dihydroxy-3-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-1H-isoindol-2-yl]pentanedioic acid (delta mass: 999.5268 Da; putative annotation: N/A; putative formula: C47H77N5O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1497.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_RG2_01_3005:scan:454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330785", "EXTRACTSCAN": "9246", "SCANS": "9246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0000900000-596c7582e423543d94ac"}, "peaks": [[162.018402, 11.0], [176.031998, 12.0], [205.074905, 22.0], [231.058701, 19.0], [244.063095, 28.0], [245.074799, 36.0], [249.066299, 15.0], [256.062988, 19.0], [262.067902, 15.0], [273.139008, 21.0], [274.071411, 15.0], [298.110107, 12.0], [299.116608, 35.0], [317.12619, 11.0], [366.21051, 16.0], [367.180298, 21.0], [368.224792, 61.0], [394.237213, 39.0], [410.272003, 29.0], [436.247314, 275.0], [437.253204, 56.0], [454.260712, 533.0], [455.263306, 95.0], [456.261902, 20.0], [480.238403, 94.0], [481.235687, 31.0], [498.250488, 999.0], [499.252411, 207.0], [500.253815, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330786", "EXTRACTSCAN": "9247", "SCANS": "9247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4900000000-2905dbb749e1f7253e14"}, "peaks": [[60.6492, 35.0], [66.409698, 35.0], [68.384697, 40.0], [68.836502, 33.0], [69.484001, 36.0], [70.835503, 39.0], [72.0448, 46.0], [74.024399, 455.0], [84.044899, 147.0], [93.275299, 37.0], [98.024399, 191.0], [102.094704, 39.0], [104.034897, 86.0], [108.459, 47.0], [114.901299, 44.0], [114.933701, 65.0], [116.031197, 36.0], [116.034897, 423.0], [126.085098, 43.0], [131.137802, 39.0], [146.045593, 999.0], [153.192307, 36.0], [153.940994, 42.0], [173.463394, 58.0], [181.412399, 36.0], [201.725204, 39.0], [225.001694, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 314.1271 Da; putative annotation: N/A; putative formula: C17H18N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:7793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330787", "EXTRACTSCAN": "9248", "SCANS": "9248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-4a6290e12c5d3b7b3e1e"}, "peaks": [[59.0117, 25.0], [59.013199, 453.0], [60.016499, 54.0], [61.017502, 18.0], [71.013397, 366.0], [72.0168, 66.0], [73.028999, 33.0], [83.013496, 19.0], [85.029198, 58.0], [87.0084, 31.0], [89.024101, 999.0], [90.027397, 157.0], [91.028297, 74.0], [91.913597, 31.0], [99.008598, 26.0], [101.0243, 353.0], [102.027496, 96.0], [103.028297, 30.0], [112.985703, 29.0], [113.024399, 175.0], [114.027702, 56.0], [119.034897, 145.0], [120.0383, 32.0], [121.039001, 25.0], [123.008904, 21.0], [125.024399, 166.0], [129.019394, 27.0], [131.034897, 477.0], [132.038193, 148.0], [133.039398, 39.0], [143.034805, 46.0], [149.045395, 448.0], [150.048798, 164.0], [151.049805, 55.0], [161.045502, 41.0], [169.014099, 246.0], [170.017502, 18.0], [179.055801, 74.0], [180.059494, 39.0], [191.034805, 22.0], [191.055893, 308.0], [192.059494, 167.0], [193.060699, 51.0], [269.103302, 21.0], [270.106506, 27.0], [296.256989, 19.0], [300.999115, 66.0], [416.163208, 37.0], [417.166687, 19.0], [463.051086, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 651.2065 Da; putative annotation: N/A; putative formula: C32H33N3O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "800.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330788", "EXTRACTSCAN": "9249", "SCANS": "9249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9610000000-c470b0c8097933f7e664"}, "peaks": [[59.012699, 686.0], [70.3545, 212.0], [71.012802, 888.0], [71.2286, 197.0], [73.028503, 939.0], [82.1231, 219.0], [85.028503, 307.0], [89.023201, 768.0], [101.0233, 712.0], [113.023598, 753.0], [128.034302, 361.0], [131.033905, 999.0], [144.013702, 194.0], [172.826096, 247.0], [220.621994, 280.0], [220.642197, 367.0], [242.903, 221.0], [510.861694, 222.0], [746.802979, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hederoside F (delta mass: 797.5141 Da; putative annotation: N/A; putative formula: C45H67N9O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1592.970000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G3_RG3_01_8389:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330789", "EXTRACTSCAN": "9250", "SCANS": "9250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0100404900-004e767b2517d7018261"}, "peaks": [[83.014801, 13.0], [89.023399, 24.0], [95.013199, 13.0], [101.023804, 67.0], [113.024498, 73.0], [119.0327, 34.0], [143.036407, 14.0], [161.044998, 35.0], [179.055695, 22.0], [221.066101, 22.0], [423.329712, 19.0], [471.348907, 570.0], [472.350311, 112.0], [473.352814, 12.0], [525.356079, 13.0], [615.393005, 84.0], [616.396118, 18.0], [633.401672, 431.0], [634.40332, 123.0], [635.40802, 14.0], [795.456116, 999.0], [795.956909, 11.0], [796.459412, 366.0], [797.461975, 83.0], [798.464783, 12.0], [1591.907471, 28.0], [1592.914185, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 838.2425 Da; putative annotation: N/A; putative formula: C53H34N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1017.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330790", "EXTRACTSCAN": "9251", "SCANS": "9251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-7900000000-0ddd563321c6bf3f37fd"}, "peaks": [[44.994598, 18.0], [59.011002, 253.0], [71.011902, 401.0], [73.028603, 415.0], [79.0158, 15.0], [81.030998, 46.0], [83.010101, 43.0], [85.0261, 28.0], [87.007301, 32.0], [89.023201, 557.0], [95.0121, 14.0], [97.028198, 473.0], [99.044403, 12.0], [101.022102, 999.0], [113.023598, 211.0], [115.037498, 97.0], [119.032898, 204.0], [125.023399, 66.0], [131.035507, 34.0], [143.033997, 213.0], [149.044205, 38.0], [161.044693, 653.0], [179.055206, 317.0], [221.068893, 61.0], [333.059906, 106.0], [675.174805, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 348.178 Da; putative annotation: N/A; putative formula: C16H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:8905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330791", "EXTRACTSCAN": "9252", "SCANS": "9252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-4902000000-7233b82f1994281a88a6"}, "peaks": [[57.033699, 14.0], [59.013199, 216.0], [67.437897, 14.0], [71.013298, 492.0], [72.016602, 18.0], [73.028999, 201.0], [76.9879, 14.0], [83.013496, 34.0], [85.029099, 205.0], [87.578102, 15.0], [89.024002, 102.0], [91.913498, 26.0], [95.013702, 35.0], [97.029297, 17.0], [99.008499, 108.0], [99.044998, 14.0], [100.092903, 14.0], [101.0242, 591.0], [102.027702, 19.0], [113.024399, 306.0], [114.607002, 14.0], [119.034798, 23.0], [125.0242, 54.0], [131.031204, 18.0], [131.034897, 999.0], [131.039993, 35.0], [132.038193, 70.0], [137.024399, 54.0], [143.034897, 35.0], [159.0298, 101.0], [161.045502, 701.0], [162.049103, 55.0], [169.014099, 42.0], [174.956299, 15.0], [189.091599, 15.0], [191.056107, 26.0], [205.035797, 23.0], [210.749405, 15.0], [219.668793, 14.0], [238.337997, 16.0], [312.131989, 29.0], [313.135193, 16.0], [331.176208, 806.0], [332.179596, 138.0], [409.009308, 15.0], [463.186493, 26.0], [463.217712, 197.0], [464.221008, 73.0], [479.183197, 15.0], [509.224396, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4'-methoxydihydrochalcone (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run276:scan:2895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330792", "EXTRACTSCAN": "9253", "SCANS": "9253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0690000000-ae27cb9416484832e267"}, "peaks": [[96.021599, 13.0], [97.029503, 14.0], [124.016602, 256.0], [139.0401, 31.0], [147.926102, 10.0], [149.995804, 11.0], [152.011505, 597.0], [165.019394, 52.0], [173.060898, 47.0], [183.012207, 99.0], [202.078796, 90.0], [202.095993, 15.0], [202.1008, 11.0], [209.060806, 13.0], [210.068695, 107.0], [237.056, 13.0], [238.063599, 155.0], [253.087006, 75.0], [256.074188, 22.0], [271.097595, 999.0], [339.200012, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Trp (delta mass: 162.0522 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330793", "EXTRACTSCAN": "9254", "SCANS": "9254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-2926000000-2e1816ad5ad9f15fdf3e"}, "peaks": [[59.012402, 26.0], [61.987, 211.0], [71.012497, 27.0], [73.027901, 23.0], [74.023399, 143.0], [75.007301, 26.0], [78.957397, 28.0], [91.802002, 18.0], [100.075302, 38.0], [101.022697, 27.0], [115.086403, 227.0], [116.049301, 113.0], [116.070198, 18.0], [121.772202, 19.0], [126.091301, 28.0], [127.086304, 33.0], [129.102097, 189.0], [139.086899, 20.0], [141.101807, 27.0], [142.065201, 32.0], [145.028305, 93.0], [155.081406, 56.0], [157.076401, 24.0], [158.0811, 27.0], [159.091797, 27.0], [161.022797, 19.0], [163.038895, 27.0], [173.076996, 18.0], [173.092194, 728.0], [173.107803, 19.0], [174.095795, 16.0], [186.055496, 25.0], [203.081802, 282.0], [203.099503, 23.0], [213.057098, 20.0], [214.061096, 24.0], [229.060898, 16.0], [243.149796, 46.0], [245.113297, 26.0], [258.160492, 135.0], [287.139496, 21.0], [300.097687, 21.0], [302.150696, 999.0], [303.156403, 22.0], [314.150787, 19.0], [344.161407, 31.0], [356.160889, 19.0], [374.171814, 235.0], [386.173401, 17.0], [408.7229, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin D1 (delta mass: 53.9872 Da; putative annotation: N/A; putative formula: CH-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230621_PGH1_ox:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330794", "EXTRACTSCAN": "9255", "SCANS": "9255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0149000000-8d0e2f0ef0365be35fec"}, "peaks": [[123.081596, 30.0], [137.097397, 16.0], [173.477493, 30.0], [185.118393, 30.0], [191.144104, 59.0], [193.123199, 56.0], [205.159698, 39.0], [207.138794, 12.0], [217.122803, 13.0], [219.175293, 11.0], [223.134003, 17.0], [235.134003, 227.0], [253.144501, 249.0], [265.216705, 12.0], [273.222412, 158.0], [275.201599, 134.0], [289.217896, 22.0], [291.232086, 11.0], [293.212402, 12.0], [299.201599, 16.0], [307.227386, 15.0], [317.212189, 662.0], [325.239014, 11.0], [335.222809, 999.0], [353.233398, 104.0], [371.244202, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 257.0982 Da; putative annotation: N/A; putative formula: C6H11N9O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_1_T10_NEG:scan:4716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330795", "EXTRACTSCAN": "9256", "SCANS": "9256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-213784362cadf48e475f"}, "peaks": [[53.365601, 33.0], [59.012501, 42.0], [59.012901, 65.0], [59.013401, 70.0], [59.013802, 53.0], [71.011803, 74.0], [71.012398, 192.0], [71.013, 319.0], [71.013496, 375.0], [71.014099, 267.0], [71.014702, 144.0], [71.015198, 38.0], [72.992699, 33.0], [78.958504, 47.0], [78.959099, 46.0], [85.028503, 38.0], [85.029297, 47.0], [85.029999, 42.0], [89.0224, 39.0], [89.023201, 97.0], [89.024002, 145.0], [89.024803, 131.0], [89.025597, 62.0], [89.472504, 35.0], [89.473396, 34.0], [101.021896, 48.0], [101.022797, 115.0], [101.023804, 184.0], [101.024803, 190.0], [101.025703, 127.0], [101.026703, 43.0], [114.054398, 48.0], [114.055496, 67.0], [114.056702, 65.0], [114.0578, 46.0], [181.063904, 92.0], [181.066193, 316.0], [181.068497, 649.0], [181.070801, 999.0], [181.073105, 987.0], [181.0755, 631.0], [181.077805, 299.0], [181.080093, 79.0], [337.472504, 32.0], [337.478394, 43.0], [337.484314, 45.0], [337.490112, 35.0], [367.90271, 34.0], [367.909393, 41.0], [367.916107, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methylquinolin-4-ol (delta mass: 126.0235 Da; putative annotation: N/A; putative formula: C6H7OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE75:scan:4593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330796", "EXTRACTSCAN": "9257", "SCANS": "9257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0920000000-49d45223d2fd06efe05b"}, "peaks": [[50.069, 20.0], [50.173401, 20.0], [54.333099, 21.0], [64.266296, 22.0], [83.411598, 24.0], [89.843102, 21.0], [100.228401, 22.0], [107.232697, 18.0], [126.977997, 20.0], [131.191803, 18.0], [139.255707, 21.0], [144.045502, 27.0], [149.345993, 21.0], [157.053299, 46.0], [158.061005, 999.0], [163.754807, 25.0], [198.043396, 21.0], [204.995804, 20.0], [209.904007, 55.0], [232.076797, 39.0], [248.887299, 21.0], [254.037704, 37.0], [268.053009, 87.0], [269.061615, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosaminic acid (delta mass: 57.963 Da; putative annotation: N/A; putative formula: H-2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_H:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330797", "EXTRACTSCAN": "9258", "SCANS": "9258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-5910000000-725810c3c63f1f482d68"}, "peaks": [[59.012402, 127.0], [68.012497, 18.0], [74.0233, 531.0], [86.0233, 118.0], [89.022903, 18.0], [98.0233, 110.0], [101.023102, 18.0], [116.9272, 126.0], [116.971199, 11.0], [128.034302, 66.0], [131.981903, 24.0], [132.995193, 28.0], [140.034607, 11.0], [154.946198, 18.0], [155.982193, 94.0], [157.031403, 11.0], [158.044601, 87.0], [176.055603, 24.0], [178.983398, 34.0], [194.066406, 999.0], [195.069595, 29.0], [196.993393, 25.0], [234.933899, 81.0], [235.010193, 24.0], [251.148102, 91.0], [252.027298, 16.0], [252.150803, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 324.1065 Da; putative annotation: N/A; putative formula: C13H24O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_77_E-FW-Cr-Inc_2__152:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330798", "EXTRACTSCAN": "9259", "SCANS": "9259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4902002030-b8503187d00663c39692"}, "peaks": [[71.013702, 221.0], [71.5793, 201.0], [75.485802, 150.0], [75.751999, 177.0], [85.029503, 313.0], [95.5793, 198.0], [98.1483, 167.0], [113.024803, 999.0], [135.632599, 185.0], [156.694199, 190.0], [161.0457, 653.0], [164.973099, 176.0], [165.755798, 178.0], [179.056503, 198.0], [229.394501, 190.0], [340.292786, 188.0], [341.110107, 222.0], [345.928711, 221.0], [550.153015, 215.0], [665.211182, 414.0], [668.763, 251.0], [803.751526, 270.0], [827.271729, 743.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 128.0461 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_12:scan:719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330799", "EXTRACTSCAN": "9260", "SCANS": "9260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0980000000-40394b287aab11cf7eb0"}, "peaks": [[59.012199, 44.0], [62.438702, 11.0], [67.316399, 11.0], [97.133904, 11.0], [105.640198, 10.0], [108.043999, 14.0], [127.038696, 20.0], [136.075607, 49.0], [140.914093, 13.0], [146.059998, 53.0], [147.030807, 97.0], [148.930893, 10.0], [162.038803, 24.0], [162.054398, 999.0], [162.070297, 17.0], [176.070007, 139.0], [186.091797, 25.0], [188.070297, 44.0], [189.0784, 12.0], [201.048798, 22.0], [204.1017, 138.0], [230.080902, 89.0], [248.091599, 662.0], [276.198914, 13.0], [290.072906, 11.0], [290.102295, 482.0], [290.140015, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 271.1071 Da; putative annotation: N/A; putative formula: C13H13N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:1131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330800", "EXTRACTSCAN": "9261", "SCANS": "9261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5930000000-75d620ad13c084038b34"}, "peaks": [[55.017899, 41.0], [58.028702, 143.0], [59.012798, 658.0], [71.012802, 162.0], [72.992104, 69.0], [73.028397, 47.0], [75.007698, 47.0], [80.964104, 135.0], [83.012802, 132.0], [85.028503, 60.0], [86.023598, 42.0], [87.007599, 122.0], [89.023499, 316.0], [96.959, 52.0], [97.028397, 73.0], [98.023598, 50.0], [99.007698, 49.0], [100.039398, 999.0], [101.023499, 341.0], [108.090401, 39.0], [110.023903, 44.0], [112.039497, 192.0], [116.927498, 42.0], [119.034103, 421.0], [124.039398, 121.0], [125.023399, 104.0], [136.039307, 64.0], [138.055099, 92.0], [140.034195, 82.0], [142.050095, 151.0], [152.034805, 74.0], [154.0504, 86.0], [166.050293, 313.0], [178.050705, 49.0], [184.061096, 132.0], [196.060699, 57.0], [202.071899, 618.0], [209.550293, 45.0], [210.309097, 87.0], [229.035004, 39.0], [234.344803, 44.0], [256.083191, 523.0], [288.108887, 113.0], [303.503815, 62.0], [315.102997, 45.0], [358.830688, 43.0], [490.1427, 45.0], [491.08551, 65.0], [491.121796, 82.0], [491.190186, 61.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 254.1521 Da; putative annotation: N/A; putative formula: C14H22O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096826_n:scan:1189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330801", "EXTRACTSCAN": "9262", "SCANS": "9262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9802000000-ee977e65b925ac8cdbd5"}, "peaks": [[55.0173, 42.0], [57.033001, 53.0], [59.012402, 556.0], [71.012398, 969.0], [71.048698, 17.0], [72.9916, 27.0], [73.028, 399.0], [75.007103, 34.0], [83.012398, 114.0], [83.048698, 55.0], [85.028099, 396.0], [87.007401, 76.0], [87.0438, 29.0], [89.022903, 243.0], [95.012604, 79.0], [97.028, 55.0], [97.064598, 20.0], [99.007401, 158.0], [99.043602, 39.0], [101.023003, 999.0], [111.080101, 23.0], [113.023102, 601.0], [113.058998, 18.0], [115.038803, 21.0], [119.033798, 82.0], [125.023499, 74.0], [125.0597, 27.0], [126.903801, 46.0], [129.018097, 34.0], [129.065796, 19.0], [130.0858, 32.0], [143.033707, 77.0], [149.044098, 17.0], [155.106796, 19.0], [159.029007, 147.0], [159.102295, 17.0], [161.044495, 659.0], [171.101898, 32.0], [173.081207, 20.0], [179.055405, 25.0], [189.0905, 24.0], [322.884613, 16.0], [341.198212, 47.0], [353.197205, 471.0], [353.550598, 18.0], [371.207306, 114.0], [385.1875, 59.0], [397.185486, 44.0], [415.189392, 209.0], [415.247406, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 294.095 Da; putative annotation: N/A; putative formula: C11H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330802", "EXTRACTSCAN": "9263", "SCANS": "9263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-b3e3da93bcaeab2e1e4e"}, "peaks": [[73.028801, 90.0], [79.647697, 20.0], [81.632896, 23.0], [83.049896, 31.0], [89.023697, 51.0], [92.546799, 20.0], [93.033699, 209.0], [99.007896, 29.0], [101.023399, 28.0], [111.044296, 142.0], [113.023903, 22.0], [116.385002, 24.0], [119.033798, 26.0], [130.931595, 22.0], [132.777695, 23.0], [137.023407, 111.0], [143.035095, 27.0], [155.034103, 90.0], [157.396606, 21.0], [173.028107, 35.0], [173.044403, 999.0], [173.536407, 127.0], [174.047806, 27.0], [179.055801, 38.0], [191.054703, 75.0], [275.007996, 37.0], [293.087311, 35.0], [355.918793, 25.0], [421.063904, 54.0], [467.071594, 98.0], [467.137299, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Trp (delta mass: 44.0264 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P3_Aq-Org_Mixed_B6:scan:970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330803", "EXTRACTSCAN": "9264", "SCANS": "9264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w9r-7693000000-ec452edae0b43a3ad9b9"}, "peaks": [[68.995598, 14.0], [70.3424, 46.0], [72.009201, 49.0], [73.040703, 570.0], [74.024803, 412.0], [85.040802, 47.0], [87.056297, 186.0], [113.0355, 24.0], [113.072098, 21.0], [116.050797, 203.0], [116.0718, 41.0], [127.087799, 11.0], [129.103607, 18.0], [130.067093, 12.0], [131.046295, 535.0], [142.066193, 76.0], [148.044098, 77.0], [155.082504, 50.0], [155.119003, 18.0], [157.063004, 11.0], [159.093002, 65.0], [203.082901, 430.0], [212.140396, 45.0], [216.114197, 94.0], [260.103912, 999.0], [260.144196, 28.0], [274.142487, 12.0], [304.131897, 615.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 97.9746 Da; putative annotation: N/A; putative formula: C4H3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:6017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330804", "EXTRACTSCAN": "9265", "SCANS": "9265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9700000000-4a9fc9d3fab518f3cd0b"}, "peaks": [[59.012501, 81.0], [59.012901, 138.0], [59.013302, 176.0], [59.013802, 136.0], [71.012299, 233.0], [71.012802, 417.0], [71.013397, 575.0], [71.014, 484.0], [71.014503, 290.0], [71.015099, 110.0], [72.991402, 234.0], [72.991997, 460.0], [72.992599, 694.0], [72.993103, 662.0], [72.993698, 416.0], [72.994301, 188.0], [78.958199, 115.0], [78.9589, 134.0], [78.959602, 95.0], [85.027603, 142.0], [85.028397, 280.0], [85.029099, 419.0], [85.0299, 396.0], [85.030602, 249.0], [85.031303, 112.0], [89.023804, 112.0], [89.024597, 127.0], [89.025398, 88.0], [101.023598, 95.0], [101.024498, 113.0], [101.025497, 80.0], [103.003098, 122.0], [103.004097, 123.0], [103.005096, 79.0], [113.021599, 139.0], [113.022697, 286.0], [113.023804, 441.0], [113.025002, 437.0], [113.0261, 280.0], [113.027199, 134.0], [131.033905, 120.0], [131.035294, 129.0], [131.036697, 87.0], [193.028198, 211.0], [193.030807, 526.0], [193.033295, 867.0], [193.035904, 999.0], [193.038406, 704.0], [193.040894, 380.0], [193.043503, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330805", "EXTRACTSCAN": "9266", "SCANS": "9266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-a3ac8a60f25084f7d47a"}, "peaks": [[79.955803, 29.0], [95.048798, 72.0], [119.049103, 16.0], [135.043793, 25.0], [137.059601, 999.0], [151.039001, 125.0], [153.054398, 10.0], [163.039001, 18.0], [166.026093, 10.0], [166.045593, 28.0], [181.033203, 10.0], [181.049896, 322.0], [181.0681, 22.0], [261.007294, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 131.077 Da; putative annotation: N/A; putative formula: C6H13NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_T:scan:369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330806", "EXTRACTSCAN": "9267", "SCANS": "9267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4709000000-4c77db16693361b672c2"}, "peaks": [[59.013302, 85.0], [71.013397, 60.0], [72.992599, 66.0], [73.028801, 34.0], [75.008202, 42.0], [79.956802, 40.0], [80.9645, 15.0], [85.029198, 77.0], [87.008301, 48.0], [89.023903, 50.0], [95.013496, 13.0], [101.024101, 52.0], [103.003601, 39.0], [106.980499, 42.0], [113.024696, 172.0], [124.007599, 140.0], [131.034805, 34.0], [133.014801, 11.0], [146.0242, 20.0], [148.040207, 61.0], [152.918594, 11.0], [160.040802, 86.0], [175.024994, 14.0], [193.0354, 225.0], [194.039307, 11.0], [239.997101, 11.0], [277.997406, 12.0], [306.101807, 19.0], [324.073395, 134.0], [324.111908, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 208.0672 Da; putative annotation: N/A; putative formula: C10H12N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330807", "EXTRACTSCAN": "9268", "SCANS": "9268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-4ff73f76c24d93ad1e96"}, "peaks": [[53.02, 30.0], [54.489601, 22.0], [59.1147, 29.0], [64.3685, 24.0], [85.028503, 143.0], [93.485199, 37.0], [93.789398, 26.0], [98.9533, 27.0], [101.671402, 26.0], [103.086601, 28.0], [104.202103, 26.0], [117.503197, 27.0], [129.018005, 39.0], [134.036407, 65.0], [149.059692, 95.0], [171.420898, 30.0], [178.025894, 37.0], [180.545593, 26.0], [191.0186, 34.0], [193.049805, 999.0], [209.029205, 63.0], [214.560898, 31.0], [225.567001, 30.0], [301.491089, 30.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 288.1209 Da; putative annotation: N/A; putative formula: C13H20O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:2010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330808", "EXTRACTSCAN": "9269", "SCANS": "9269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910100000-26c0600954b998ed1891"}, "peaks": [[71.013802, 16.0], [89.024399, 12.0], [93.034599, 26.0], [101.024498, 13.0], [113.024399, 12.0], [134.037399, 10.0], [135.045197, 16.0], [137.024399, 23.0], [151.0401, 999.0], [151.046997, 21.0], [151.051102, 17.0], [173.499207, 28.0], [179.056396, 15.0], [202.078796, 140.0], [202.095993, 30.0], [202.100494, 19.0], [237.113403, 19.0], [249.149704, 11.0], [411.166107, 163.0], [457.171906, 56.0], [457.206696, 22.0], [457.245789, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 135.0531 Da; putative annotation: N/A; putative formula: C4H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330809", "EXTRACTSCAN": "9270", "SCANS": "9270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9j-9400000000-551b83694a85e4f4c2be"}, "peaks": [[58.005501, 17.0], [59.013302, 999.0], [59.014599, 17.0], [60.016602, 31.0], [70.029297, 11.0], [71.013397, 460.0], [72.008698, 16.0], [72.0168, 13.0], [72.044998, 25.0], [72.992599, 27.0], [73.029099, 10.0], [82.029503, 40.0], [86.024597, 43.0], [88.040199, 159.0], [89.0243, 859.0], [89.026604, 11.0], [89.028297, 13.0], [90.027603, 47.0], [98.024696, 736.0], [99.028099, 37.0], [99.032501, 52.0], [100.040398, 681.0], [100.042999, 12.0], [100.0438, 15.0], [101.021004, 15.0], [101.024399, 307.0], [101.043701, 42.0], [102.027702, 14.0], [112.040497, 85.0], [118.051102, 51.0], [119.035004, 419.0], [119.039398, 15.0], [120.038399, 23.0], [142.050903, 12.0], [160.061707, 43.0], [178.072006, 21.0], [179.055695, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 25.943 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:4240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330810", "EXTRACTSCAN": "9271", "SCANS": "9271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0509000000-bb7ef9d2c118400141d7"}, "peaks": [[101.023598, 46.0], [113.023598, 92.0], [125.023804, 11.0], [143.034103, 42.0], [148.745407, 12.0], [153.054993, 24.0], [155.106796, 12.0], [159.0289, 53.0], [161.044601, 447.0], [173.546005, 74.0], [179.054596, 26.0], [197.612, 11.0], [238.313995, 10.0], [315.107513, 254.0], [316.112213, 20.0], [317.159393, 999.0], [317.191315, 19.0], [318.162415, 41.0], [328.150513, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 27.9832 Da; putative annotation: N/A; putative formula: CHO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I46:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330811", "EXTRACTSCAN": "9272", "SCANS": "9272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-40b63a22a65c9333e1ae"}, "peaks": [[59.015598, 198.0], [116.049202, 92.0], [130.042297, 98.0], [130.061096, 392.0], [131.069, 999.0], [158.033203, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 105.9415 Da; putative annotation: N/A; putative formula: H-1N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.904000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B4:scan:6957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330812", "EXTRACTSCAN": "9273", "SCANS": "9273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1091000000-510dc564c529197a7058"}, "peaks": [[78.919098, 56.0], [80.917, 33.0], [96.960503, 170.0], [209.956894, 459.0], [253.946793, 999.0], [255.8965, 17.0], [289.913788, 122.0], [315.919098, 74.0], [333.902802, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 1320.635 Da; putative annotation: N/A; putative formula: C63H100O29)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1469.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:1419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330813", "EXTRACTSCAN": "9274", "SCANS": "9274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01wr-7910000000-052c1b1d93c00d13f1f4"}, "peaks": [[51.3545, 29.0], [51.5891, 28.0], [57.033001, 37.0], [57.488701, 26.0], [59.012402, 407.0], [68.686798, 25.0], [71.012398, 742.0], [73.028, 268.0], [83.012497, 63.0], [85.028, 381.0], [85.515602, 36.0], [87.007301, 50.0], [89.023003, 666.0], [91.864403, 72.0], [94.664703, 31.0], [95.012001, 32.0], [97.028198, 51.0], [98.209801, 31.0], [98.720703, 31.0], [99.0075, 64.0], [99.044098, 42.0], [101.023003, 648.0], [104.334297, 36.0], [111.007896, 37.0], [113.023102, 885.0], [115.038498, 165.0], [125.022903, 81.0], [127.038902, 68.0], [131.033798, 999.0], [143.033997, 277.0], [145.0495, 196.0], [149.044205, 202.0], [151.069702, 36.0], [161.043594, 47.0], [191.055405, 80.0], [205.071594, 233.0], [215.055893, 49.0], [263.078003, 193.0], [310.620605, 35.0], [337.114899, 307.0], [469.156311, 348.0], [500.751404, 36.0], [526.549072, 34.0], [557.860718, 34.0], [710.073181, 39.0], [854.77887, 36.0], [902.11969, 37.0], [1314.040649, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 380.1712 Da; putative annotation: N/A; putative formula: C15H29N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B6:scan:718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330814", "EXTRACTSCAN": "9275", "SCANS": "9275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0759-8900010000-e3b34df44e89a81e34d1"}, "peaks": [[57.034901, 41.0], [58.629299, 17.0], [59.014099, 144.0], [69.035004, 56.0], [70.0308, 17.0], [71.014099, 127.0], [72.9935, 531.0], [73.024696, 35.0], [73.0298, 677.0], [74.088799, 19.0], [75.519798, 17.0], [80.965698, 25.0], [81.034897, 25.0], [83.014397, 54.0], [85.0299, 387.0], [87.0093, 79.0], [95.014198, 87.0], [96.960701, 48.0], [97.030701, 20.0], [99.009102, 103.0], [99.045403, 24.0], [101.025002, 233.0], [103.040703, 24.0], [107.050797, 19.0], [109.030602, 23.0], [111.009399, 45.0], [111.045799, 26.0], [112.041199, 18.0], [113.025002, 999.0], [115.0047, 23.0], [116.928703, 31.0], [127.041, 28.0], [129.020493, 45.0], [131.035706, 670.0], [137.061996, 28.0], [139.041107, 27.0], [149.061798, 23.0], [157.015106, 217.0], [161.098495, 18.0], [175.025299, 306.0], [243.139206, 24.0], [243.959503, 16.0], [299.131897, 18.0], [449.156799, 35.0], [467.161285, 22.0], [475.1427, 21.0], [493.134705, 50.0], [511.145203, 66.0], [537.135986, 75.0], [555.144775, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 416.1478 Da; putative annotation: N/A; putative formula: C14H30N2O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096815_n:scan:998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330815", "EXTRACTSCAN": "9276", "SCANS": "9276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap1-9414140000-acf59bb2736ea04e5f6d"}, "peaks": [[59.012402, 999.0], [67.572998, 116.0], [71.012398, 620.0], [72.991402, 136.0], [73.028, 125.0], [78.957703, 136.0], [85.028, 202.0], [88.405899, 114.0], [89.023102, 869.0], [99.007301, 147.0], [99.454102, 119.0], [101.023102, 270.0], [112.984001, 109.0], [113.023102, 191.0], [117.418098, 136.0], [121.1838, 112.0], [147.142807, 115.0], [175.096603, 477.0], [179.393097, 118.0], [189.076508, 163.0], [195.063904, 122.0], [205.051102, 136.0], [243.867401, 114.0], [275.077911, 222.0], [275.704407, 112.0], [289.072601, 146.0], [357.098999, 391.0], [369.098602, 369.0], [370.107788, 244.0], [375.1651, 128.0], [385.131897, 157.0], [387.206512, 163.0], [389.125, 191.0], [401.125488, 189.0], [415.140991, 274.0], [441.851807, 128.0], [472.589996, 128.0], [523.106018, 151.0], [535.182007, 421.0], [547.183472, 873.0], [565.192688, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 418.1632 Da; putative annotation: N/A; putative formula: C25H27N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096839_n:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330816", "EXTRACTSCAN": "9277", "SCANS": "9277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9302000000-7bfe7b491ef226b922ee"}, "peaks": [[59.012402, 999.0], [71.012299, 576.0], [82.180496, 146.0], [85.027702, 152.0], [87.007301, 951.0], [89.023102, 897.0], [101.022697, 251.0], [113.0233, 176.0], [119.033798, 141.0], [124.714996, 152.0], [138.306595, 153.0], [144.155197, 135.0], [149.045197, 220.0], [181.086105, 220.0], [355.079895, 217.0], [369.135101, 615.0], [374.241486, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nis(monooleoylglycero)phosphate (S,R Isomer) (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.521000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_LINE_NEG:scan:7413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330817", "EXTRACTSCAN": "9278", "SCANS": "9278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000200-8e8454b24337bb81a7aa"}, "peaks": [[61.9883, 21.0], [78.959099, 11.0], [85.9487, 11.0], [152.995804, 63.0], [171.0065, 21.0], [227.032898, 10.0], [281.248688, 999.0], [417.23761, 12.0], [491.276886, 19.0], [509.288696, 20.0], [773.534119, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 86.0365 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330818", "EXTRACTSCAN": "9279", "SCANS": "9279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9101000000-ebcfec6fd6a24858894c"}, "peaks": [[50.8498, 25.0], [57.033199, 84.0], [59.012501, 166.0], [67.981697, 26.0], [70.469803, 72.0], [71.012497, 236.0], [71.053101, 23.0], [73.028, 31.0], [73.866203, 23.0], [74.889297, 24.0], [77.384399, 25.0], [78.952904, 30.0], [78.957603, 829.0], [85.028198, 223.0], [87.007401, 999.0], [96.968102, 272.0], [99.043701, 72.0], [101.023003, 59.0], [102.439796, 25.0], [111.0187, 63.0], [113.023003, 250.0], [131.033203, 25.0], [138.296402, 26.0], [140.893707, 27.0], [191.055206, 59.0], [211.000107, 79.0], [214.116104, 28.0], [231.659897, 25.0], [235.082901, 53.0], [323.028412, 196.0], [323.096497, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 759.5768 Da; putative annotation: N/A; putative formula: C44H77N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1548.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_2:scan:5753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330819", "EXTRACTSCAN": "9280", "SCANS": "9280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0020500900-23b3ab7e1b37d476b767"}, "peaks": [[152.995697, 65.0], [202.078796, 25.0], [281.24881, 99.0], [283.264587, 214.0], [417.241486, 107.0], [419.257294, 434.0], [435.252014, 17.0], [437.267792, 151.0], [701.512817, 999.0], [702.516418, 23.0], [788.544006, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 751.2605 Da; putative annotation: N/A; putative formula: C46H41NO7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "944.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_GA5_01_8202:scan:252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330820", "EXTRACTSCAN": "9281", "SCANS": "9281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900100000-3b41b3f072d9577f4a74"}, "peaks": [[134.037003, 93.0], [149.059799, 85.0], [178.026596, 230.0], [191.059998, 11.0], [193.049896, 999.0], [194.054993, 35.0], [203.035095, 10.0], [355.092896, 10.0], [487.145599, 267.0], [488.144104, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9,13,15-Trihydroxy-5-methyl-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione (delta mass: 638.2496 Da; putative annotation: N/A; putative formula: C27H34N12O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.368000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8481:scan:303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330821", "EXTRACTSCAN": "9282", "SCANS": "9282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0669001000-9b2d65735c83fda30ad5"}, "peaks": [[97.125298, 15.0], [115.0793, 17.0], [123.043602, 69.0], [147.045395, 13.0], [149.025101, 62.0], [153.023102, 13.0], [157.087997, 15.0], [164.048798, 13.0], [189.930099, 19.0], [191.035706, 590.0], [192.037704, 12.0], [230.067307, 11.0], [231.035507, 14.0], [245.113602, 13.0], [263.128998, 227.0], [264.136597, 29.0], [265.108612, 254.0], [288.797791, 13.0], [289.111603, 364.0], [306.709686, 18.0], [307.119385, 999.0], [308.123413, 106.0], [327.149292, 12.0], [329.102509, 82.0], [405.0513, 13.0], [469.1875, 21.0], [482.058105, 16.0], [503.13559, 10.0], [513.144226, 16.0], [521.154602, 24.0], [574.927124, 62.0], [597.023682, 12.0], [637.228394, 143.0], [638.217224, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 180.9255 Da; putative annotation: N/A; putative formula: CH-1N3O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:8533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330822", "EXTRACTSCAN": "9283", "SCANS": "9283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1912000000-d70d4b3138308ff70fdd"}, "peaks": [[57.5527, 14.0], [59.0131, 28.0], [71.013298, 20.0], [79.1707, 15.0], [83.049797, 196.0], [84.053001, 24.0], [91.913498, 36.0], [93.072304, 19.0], [95.013702, 14.0], [97.029198, 85.0], [107.013802, 45.0], [109.029404, 16.0], [115.516502, 15.0], [121.029297, 112.0], [123.008698, 63.0], [124.016403, 31.0], [125.0243, 255.0], [126.027603, 19.0], [129.263794, 18.0], [141.018799, 16.0], [151.003296, 15.0], [166.998596, 40.0], [168.006393, 21.0], [169.0065, 21.0], [169.014099, 999.0], [169.0215, 35.0], [169.378693, 14.0], [170.017395, 87.0], [175.763504, 15.0], [182.426804, 16.0], [189.091904, 188.0], [190.095596, 40.0], [204.259293, 17.0], [205.0867, 152.0], [206.090393, 33.0], [222.632401, 15.0], [273.004913, 16.0], [275.019592, 33.0], [299.990814, 25.0], [300.998199, 93.0], [307.528015, 19.0], [311.128693, 361.0], [312.132294, 105.0], [313.134888, 24.0], [316.032288, 21.0], [353.479309, 17.0], [414.360596, 17.0], [453.801788, 17.0], [462.010498, 18.0], [490.140991, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 164.0687 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:8739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330823", "EXTRACTSCAN": "9284", "SCANS": "9284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7968000000-6e615979b17d95222cf2"}, "peaks": [[56.905102, 54.0], [58.864201, 51.0], [59.0131, 96.0], [59.0504, 68.0], [61.673901, 58.0], [65.323601, 53.0], [67.828697, 65.0], [68.2593, 57.0], [68.668602, 54.0], [69.967102, 58.0], [71.450798, 65.0], [83.049797, 454.0], [87.441498, 61.0], [89.024101, 116.0], [109.029503, 141.0], [110.055801, 58.0], [121.029404, 278.0], [122.605202, 61.0], [123.008499, 83.0], [125.024101, 164.0], [147.044998, 123.0], [148.980804, 73.0], [169.014297, 384.0], [179.071198, 200.0], [194.992706, 78.0], [205.0867, 915.0], [206.090195, 137.0], [223.056198, 68.0], [300.99881, 145.0], [327.123688, 999.0], [328.127686, 197.0], [335.169708, 89.0], [341.507202, 67.0], [428.375397, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 163.5411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330824", "EXTRACTSCAN": "9285", "SCANS": "9285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4419000000-59b0d7ef27fa82f8990d"}, "peaks": [[59.012501, 163.0], [61.9869, 15.0], [65.909103, 56.0], [65.911201, 36.0], [71.012497, 53.0], [73.027901, 31.0], [75.043701, 23.0], [89.022903, 130.0], [101.023003, 37.0], [113.022797, 38.0], [119.0336, 77.0], [131.0336, 12.0], [143.034103, 41.0], [152.994293, 10.0], [161.0439, 57.0], [179.054794, 282.0], [279.232697, 54.0], [280.235199, 31.0], [283.265289, 31.0], [284.267303, 35.0], [307.263702, 34.0], [341.108612, 999.0], [341.126312, 10.0], [363.091187, 87.0], [423.114197, 24.0], [445.092987, 11.0], [504.309387, 33.0], [504.400787, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 334.2148 Da; putative annotation: N/A; putative formula: C13H30N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "640.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_61_11:scan:2456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330825", "EXTRACTSCAN": "9286", "SCANS": "9286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m06-2963000000-8ead8c8b9762e56f91c1"}, "peaks": [[51.250198, 49.0], [52.219101, 46.0], [52.659801, 54.0], [53.7159, 49.0], [60.770401, 62.0], [68.384697, 151.0], [74.023598, 60.0], [74.676003, 47.0], [79.602997, 56.0], [80.0196, 55.0], [83.925598, 52.0], [91.567902, 46.0], [92.927101, 72.0], [105.006401, 46.0], [128.034698, 652.0], [133.591705, 52.0], [143.045502, 999.0], [144.817795, 55.0], [148.293396, 53.0], [160.007095, 230.0], [162.148499, 51.0], [177.033295, 82.0], [179.045898, 341.0], [185.056503, 79.0], [192.494003, 51.0], [210.088196, 411.0], [236.3535, 54.0], [248.847595, 59.0], [254.078796, 567.0], [272.089386, 481.0], [288.066315, 235.0], [306.076202, 754.0], [327.990509, 59.0], [382.688507, 55.0], [386.295013, 70.0], [387.40799, 57.0], [461.771698, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trachelosperogenin A1 (delta mass: 46.005 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330826", "EXTRACTSCAN": "9287", "SCANS": "9287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0010269000-f7870b6f71f195057d11"}, "peaks": [[202.050095, 19.0], [202.078796, 95.0], [233.085495, 14.0], [393.316315, 14.0], [419.29599, 10.0], [437.306213, 177.0], [455.316986, 107.0], [499.306885, 37.0], [517.248291, 15.0], [517.3172, 702.0], [559.327881, 33.0], [679.234497, 10.0], [679.265625, 18.0], [679.300476, 18.0], [679.36969, 999.0], [697.379883, 13.0], [725.374512, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 62.9978 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330827", "EXTRACTSCAN": "9288", "SCANS": "9288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9500000000-fadcd24a8dd1df8be705"}, "peaks": [[59.012001, 55.0], [61.986198, 999.0], [71.012901, 80.0], [73.027298, 113.0], [74.0299, 14.0], [81.030899, 15.0], [83.011299, 20.0], [87.007103, 11.0], [89.023003, 262.0], [91.027199, 16.0], [97.029404, 129.0], [101.021896, 282.0], [102.024498, 15.0], [113.021896, 87.0], [115.0373, 42.0], [119.034302, 78.0], [125.023201, 28.0], [131.032104, 14.0], [143.033798, 64.0], [161.044403, 210.0], [163.049896, 10.0], [164.052795, 12.0], [179.054901, 152.0], [221.062302, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 27.9953 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:44", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330828", "EXTRACTSCAN": "9289", "SCANS": "9289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8908000000-74901dd3fb850944451d"}, "peaks": [[71.014099, 297.0], [72.993301, 22.0], [73.029701, 19.0], [73.640404, 11.0], [73.954803, 12.0], [75.479599, 12.0], [76.561897, 15.0], [83.014397, 29.0], [85.030098, 105.0], [87.001701, 13.0], [87.0093, 119.0], [89.025101, 292.0], [95.014603, 31.0], [99.009804, 26.0], [100.310799, 12.0], [101.025398, 258.0], [110.1688, 15.0], [113.025902, 344.0], [119.035896, 127.0], [125.024803, 13.0], [131.035507, 27.0], [143.034698, 67.0], [161.044601, 167.0], [164.925705, 14.0], [179.054703, 82.0], [203.055801, 17.0], [221.067093, 15.0], [235.081497, 19.0], [237.881393, 14.0], [285.103088, 16.0], [323.098602, 999.0], [365.725311, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 558.4289 Da; putative annotation: N/A; putative formula: C35H58O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.485000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:2560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330829", "EXTRACTSCAN": "9290", "SCANS": "9290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9600000000-a425321588bfe34bdccf"}, "peaks": [[53.474998, 109.0], [59.012501, 999.0], [71.012497, 899.0], [73.028198, 204.0], [85.028099, 421.0], [89.023201, 703.0], [90.877502, 117.0], [91.215897, 111.0], [96.765099, 125.0], [99.220802, 119.0], [101.023003, 816.0], [108.194199, 112.0], [113.023201, 470.0], [115.927399, 117.0], [119.033798, 220.0], [131.033905, 188.0], [157.7798, 132.0], [161.044601, 277.0], [166.979095, 127.0], [188.591202, 111.0], [221.066406, 154.0], [268.927887, 138.0], [290.8284, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 388.1181 Da; putative annotation: N/A; putative formula: C22H20N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330830", "EXTRACTSCAN": "9291", "SCANS": "9291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3900000000-4892a4289a35bfcf4351"}, "peaks": [[59.012402, 131.0], [71.012398, 380.0], [73.028099, 152.0], [79.955902, 12.0], [81.033302, 19.0], [83.012497, 64.0], [85.028198, 89.0], [87.007401, 30.0], [89.023102, 425.0], [95.012604, 61.0], [97.028297, 177.0], [101.023201, 654.0], [113.0233, 999.0], [115.038902, 84.0], [119.033897, 161.0], [125.023399, 39.0], [131.034195, 39.0], [143.034103, 199.0], [149.0448, 22.0], [161.044907, 700.0], [166.017303, 862.0], [179.055695, 339.0], [221.066895, 93.0], [263.078186, 56.0], [323.099091, 14.0], [341.111115, 57.0], [383.121399, 40.0], [503.161194, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 446.378 Da; putative annotation: N/A; putative formula: C22H52N6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:5607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330831", "EXTRACTSCAN": "9292", "SCANS": "9292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900101000-8de691a0e5df749ce570"}, "peaks": [[57.033001, 19.0], [59.012402, 167.0], [61.986698, 12.0], [69.047401, 14.0], [71.012497, 107.0], [72.991699, 23.0], [73.027802, 14.0], [75.007301, 275.0], [85.028397, 311.0], [87.007599, 84.0], [89.0233, 48.0], [95.012604, 78.0], [99.007698, 179.0], [103.002197, 98.0], [111.007202, 13.0], [113.023102, 999.0], [115.0019, 58.0], [117.0177, 139.0], [129.017593, 86.0], [139.001999, 17.0], [157.013, 53.0], [163.075699, 343.0], [175.023499, 195.0], [445.368896, 327.0], [603.387329, 19.0], [621.40918, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 88.0173 Da; putative annotation: N/A; putative formula: C4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_02:scan:658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330832", "EXTRACTSCAN": "9293", "SCANS": "9293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-8900000000-6b2d62c6619455e9921d"}, "peaks": [[59.0131, 44.0], [61.992001, 158.0], [66.035797, 745.0], [79.957298, 77.0], [80.964996, 999.0], [81.0327, 103.0], [81.966003, 71.0], [92.052498, 296.0], [108.044998, 737.0], [110.023003, 90.0], [111.023804, 60.0], [124.040703, 128.0], [124.076698, 64.0], [126.066803, 185.0], [134.058807, 282.0], [134.066406, 108.0], [136.075699, 33.0], [152.048401, 141.0], [152.072296, 106.0], [154.050095, 107.0], [195.993103, 120.0], [196.010895, 281.0], [196.062897, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 140.0837 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_107RM_SKWD-24-1-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run776:scan:1575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330833", "EXTRACTSCAN": "9294", "SCANS": "9294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvr-3921000000-e27b1f8c151d5ab8bc77"}, "peaks": [[59.013802, 401.0], [64.704002, 16.0], [69.830399, 18.0], [71.013802, 243.0], [85.029503, 35.0], [89.024498, 746.0], [93.488403, 18.0], [95.013802, 29.0], [95.050301, 85.0], [95.0867, 96.0], [101.024498, 293.0], [113.024597, 246.0], [113.186897, 17.0], [119.035103, 463.0], [127.972702, 18.0], [131.035202, 61.0], [132.061996, 20.0], [139.076599, 531.0], [143.035095, 113.0], [146.537201, 21.0], [147.896805, 26.0], [147.906006, 36.0], [147.915497, 66.0], [147.925507, 51.0], [147.934006, 23.0], [147.944504, 24.0], [149.0457, 59.0], [157.050705, 999.0], [161.045593, 156.0], [166.819305, 19.0], [173.500397, 33.0], [179.056198, 642.0], [182.887497, 23.0], [202.0504, 72.0], [202.078796, 877.0], [202.096802, 41.0], [202.100998, 84.0], [232.121201, 19.0], [319.105591, 39.0], [319.139893, 722.0], [319.213715, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 136.0371 Da; putative annotation: N/A; putative formula: C4H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool10_20230523075759:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330834", "EXTRACTSCAN": "9295", "SCANS": "9295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-8900000000-2460d9aa676263153b9e"}, "peaks": [[56.372002, 118.0], [66.033897, 999.0], [68.514198, 126.0], [71.209297, 127.0], [88.108498, 121.0], [103.450798, 138.0], [110.023697, 256.0], [128.034195, 246.0], [154.013596, 562.0], [172.3293, 163.0], [186.020493, 146.0], [192.358093, 126.0], [224.959, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 204.0902 Da; putative annotation: N/A; putative formula: C11H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1E:scan:1038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330835", "EXTRACTSCAN": "9296", "SCANS": "9296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3910000000-f8057b78ace859d5a5bc"}, "peaks": [[54.106201, 52.0], [73.028999, 98.0], [93.034302, 365.0], [93.498703, 54.0], [99.008499, 71.0], [111.044899, 242.0], [132.888397, 51.0], [137.023804, 155.0], [140.542404, 57.0], [155.034607, 116.0], [157.049194, 54.0], [173.045303, 999.0], [173.461197, 82.0], [203.081696, 80.0], [211.569305, 45.0], [214.1698, 48.0], [216.856598, 53.0], [243.035706, 58.0], [281.176788, 52.0], [290.893799, 48.0], [309.203491, 53.0], [346.562286, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE (delta mass: 67.9864 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_H1-H12_NEG:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330836", "EXTRACTSCAN": "9297", "SCANS": "9297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005a-9701000000-a9eedc450b9170b1ad4f"}, "peaks": [[55.414101, 20.0], [78.9562, 59.0], [78.958603, 999.0], [96.969101, 531.0], [107.632103, 27.0], [109.740898, 18.0], [120.1577, 23.0], [123.139297, 26.0], [134.0466, 659.0], [135.050705, 22.0], [138.980499, 29.0], [150.744293, 24.0], [150.980392, 48.0], [173.5177, 129.0], [173.527405, 230.0], [190.873703, 37.0], [192.991104, 92.0], [211.001907, 120.0], [257.855103, 24.0], [297.200897, 23.0], [315.763611, 23.0], [344.378601, 23.0], [346.055206, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 413.1796 Da; putative annotation: N/A; putative formula: C18H27N3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "592.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330837", "EXTRACTSCAN": "9298", "SCANS": "9298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8779310000-47b4ef3acf03d231e55d"}, "peaks": [[59.014099, 999.0], [59.017899, 51.0], [60.017502, 90.0], [71.014099, 444.0], [72.017601, 43.0], [73.0299, 57.0], [85.029999, 68.0], [89.024696, 681.0], [90.028297, 101.0], [101.024803, 333.0], [102.028503, 61.0], [113.024902, 297.0], [114.028503, 61.0], [119.0355, 311.0], [143.036194, 38.0], [161.134293, 239.0], [162.137695, 191.0], [179.057205, 99.0], [186.138702, 38.0], [187.113907, 324.0], [188.116898, 291.0], [205.124405, 494.0], [206.127808, 414.0], [229.125107, 69.0], [230.128204, 75.0], [249.114395, 407.0], [250.117798, 458.0], [279.031586, 47.0], [280.0354, 92.0], [285.042297, 42.0], [297.040192, 97.0], [298.046814, 51.0], [299.056488, 41.0], [307.026215, 232.0], [308.030396, 493.0], [309.040802, 634.0], [310.043213, 175.0], [327.052612, 682.0], [339.052185, 47.0], [357.06311, 391.0], [386.191101, 69.0], [412.170197, 89.0], [428.075897, 47.0], [429.082611, 287.0], [429.177185, 81.0], [430.092712, 48.0], [430.180695, 327.0], [473.109009, 117.0], [592.139893, 430.0], [592.24408, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indol-4-ol, 3-[2-(dimethylamino)ethyl]-, 4-acetate (delta mass: 2.3704 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S061:scan:6316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330838", "EXTRACTSCAN": "9299", "SCANS": "9299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0090000000-149dd672797075372654"}, "peaks": [[127.053001, 69.0], [203.100403, 782.0], [204.110397, 174.0], [218.104004, 360.0], [244.1194, 95.0], [245.118301, 191.0], [245.130096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 551.5292 Da; putative annotation: N/A; putative formula: C36H65N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1102.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_16_NEG_MIX_Lip_03:scan:3833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330839", "EXTRACTSCAN": "9300", "SCANS": "9300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0000090000-4cca63e34c0c47b753a1"}, "peaks": [[237.228394, 11.0], [251.236694, 13.0], [269.253204, 21.0], [294.278198, 47.0], [518.493225, 25.0], [520.520081, 60.0], [550.522095, 999.0], [551.524414, 39.0], [1055.894897, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 97.978 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.968000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_F12:scan:1165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330840", "EXTRACTSCAN": "9301", "SCANS": "9301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9210000000-25049c3390da593adb8a"}, "peaks": [[57.975601, 14.0], [59.013802, 11.0], [78.959099, 634.0], [79.957397, 67.0], [80.965302, 93.0], [90.035103, 33.0], [91.0401, 11.0], [96.959702, 28.0], [96.969704, 999.0], [97.931503, 50.0], [113.925903, 12.0], [114.933998, 13.0], [124.007599, 19.0], [150.002396, 70.0], [174.997299, 382.0], [235.000793, 274.0], [278.990387, 116.0], [303.136993, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 142.1001 Da; putative annotation: N/A; putative formula: C8H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330841", "EXTRACTSCAN": "9302", "SCANS": "9302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adl-5945000000-39739697cbc54f99ab2d"}, "peaks": [[57.095798, 36.0], [59.569698, 36.0], [61.497002, 35.0], [68.842796, 35.0], [71.173599, 44.0], [74.024696, 230.0], [78.959, 237.0], [79.957497, 66.0], [80.965202, 84.0], [99.056396, 173.0], [124.007401, 199.0], [128.035706, 550.0], [143.046494, 594.0], [146.046204, 50.0], [160.007797, 78.0], [177.035095, 58.0], [179.0466, 80.0], [181.870697, 42.0], [184.108398, 40.0], [197.570694, 42.0], [210.089203, 99.0], [231.515594, 39.0], [254.078705, 185.0], [260.148987, 42.0], [272.089203, 389.0], [288.0672, 61.0], [306.076904, 999.0], [316.729492, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 160.0747 Da; putative annotation: N/A; putative formula: C8H8N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep2:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330842", "EXTRACTSCAN": "9303", "SCANS": "9303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-8903040000-dae67b3af729aa8ea84f"}, "peaks": [[59.012798, 306.0], [59.790298, 131.0], [61.538101, 135.0], [63.9314, 138.0], [70.618103, 141.0], [71.012802, 642.0], [73.028603, 179.0], [80.964401, 171.0], [83.013298, 166.0], [85.028503, 270.0], [89.023804, 667.0], [96.959099, 496.0], [99.008102, 271.0], [101.023697, 747.0], [101.856102, 136.0], [113.023697, 687.0], [117.343201, 146.0], [119.034302, 283.0], [120.199402, 137.0], [125.023499, 176.0], [131.034698, 150.0], [137.757004, 132.0], [138.425095, 124.0], [143.034195, 147.0], [161.044998, 401.0], [171.065704, 139.0], [177.076904, 225.0], [193.072296, 164.0], [231.580597, 141.0], [303.362, 268.0], [303.378998, 144.0], [311.075989, 156.0], [339.129395, 928.0], [391.474915, 148.0], [431.975494, 148.0], [501.081085, 310.0], [501.1474, 627.0], [501.183502, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309057 Benzoic acid + 2O, O-Hex (delta mass: 308.0681 Da; putative annotation: N/A; putative formula: C13H17N4O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:2123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330843", "EXTRACTSCAN": "9304", "SCANS": "9304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0902301000-567d16a75334468f3069"}, "peaks": [[108.021698, 43.0], [109.029503, 419.0], [119.050301, 17.0], [123.045197, 14.0], [133.029495, 76.0], [135.045197, 82.0], [151.0401, 33.0], [152.011597, 149.0], [153.019302, 999.0], [161.024399, 335.0], [179.035004, 46.0], [202.078796, 14.0], [315.071991, 530.0], [415.103302, 23.0], [459.093109, 127.0], [461.108887, 38.0], [477.103394, 588.0], [623.139709, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arthrobactin (delta mass: 209.0727 Da; putative annotation: N/A; putative formula: C7H15NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.314000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:4:scan:2616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330844", "EXTRACTSCAN": "9305", "SCANS": "9305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-0290600000-6770f670f0d5fdfb8364"}, "peaks": [[79.957901, 150.0], [94.514397, 38.0], [103.376099, 38.0], [110.0261, 330.0], [111.788498, 33.0], [152.046494, 37.0], [193.097397, 68.0], [208.063797, 999.0], [210.042999, 274.0], [229.119797, 146.0], [242.095398, 35.0], [253.119797, 623.0], [378.6651, 38.0], [415.220215, 78.0], [439.220612, 459.0], [475.241302, 936.0], [540.734985, 40.0], [547.035522, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MK-274 (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix503_neg_CE30:scan:4441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330845", "EXTRACTSCAN": "9306", "SCANS": "9306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0009500000-0d6a095841b8b024e816"}, "peaks": [[68.9953, 25.0], [276.057495, 31.0], [296.071014, 24.0], [326.054504, 688.0], [346.060699, 912.0], [366.066803, 808.0], [369.060089, 29.0], [386.073608, 51.0], [389.066711, 408.0], [409.072815, 739.0], [429.078796, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 230.0897 Da; putative annotation: N/A; putative formula: C9H14N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:2036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330846", "EXTRACTSCAN": "9307", "SCANS": "9307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v09-2940000000-443b3b25d413f22965b2"}, "peaks": [[59.0112, 22.0], [59.013901, 328.0], [69.768997, 19.0], [69.773399, 21.0], [70.447601, 13.0], [71.013298, 89.0], [82.029404, 33.0], [83.0131, 30.0], [89.024002, 156.0], [99.056099, 90.0], [100.0401, 999.0], [100.0467, 34.0], [101.024101, 323.0], [102.055702, 25.0], [110.260803, 16.0], [111.888496, 18.0], [119.034698, 152.0], [128.035095, 111.0], [141.102707, 101.0], [142.050797, 24.0], [149.071396, 17.0], [157.261703, 16.0], [160.061493, 25.0], [167.082108, 598.0], [185.092804, 536.0], [185.546402, 16.0], [211.072098, 400.0], [218.711197, 17.0], [229.082703, 910.0], [281.357086, 18.0], [283.789886, 15.0], [321.130096, 190.0], [450.173096, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 300.0994 Da; putative annotation: N/A; putative formula: C9H20N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_29LM_BESC-331-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run126:scan:2373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330847", "EXTRACTSCAN": "9308", "SCANS": "9308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3649001000-ba6c79b7c0da63383563"}, "peaks": [[59.0131, 48.0], [71.013298, 92.0], [78.958504, 19.0], [85.029297, 11.0], [89.024101, 201.0], [93.034401, 16.0], [101.0243, 105.0], [108.021202, 14.0], [113.0243, 66.0], [119.034897, 111.0], [121.029602, 53.0], [123.045197, 56.0], [125.0243, 86.0], [128.4646, 13.0], [143.0345, 38.0], [149.045105, 15.0], [152.995605, 26.0], [161.045395, 41.0], [165.018707, 12.0], [167.0345, 15.0], [179.055893, 114.0], [209.118301, 33.0], [221.066406, 51.0], [225.055603, 64.0], [257.081787, 275.0], [263.077606, 32.0], [277.216888, 32.0], [323.098114, 999.0], [340.499786, 16.0], [363.119507, 24.0], [372.958588, 12.0], [386.783508, 13.0], [450.447113, 15.0], [479.190887, 14.0], [572.33783, 13.0], [581.189392, 55.0], [605.496826, 13.0], [641.168823, 23.0], [641.257629, 70.0], [641.34613, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 272.1985 Da; putative annotation: N/A; putative formula: C15H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330848", "EXTRACTSCAN": "9309", "SCANS": "9309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9540000000-becc7fd0bc1ea14838d1"}, "peaks": [[54.635601, 40.0], [57.033199, 115.0], [59.012501, 334.0], [71.012497, 292.0], [72.991798, 104.0], [75.007401, 125.0], [80.815102, 46.0], [85.028, 572.0], [87.007599, 59.0], [87.043701, 132.0], [89.022903, 96.0], [95.012299, 117.0], [99.0075, 145.0], [112.312103, 47.0], [113.023201, 639.0], [117.017998, 77.0], [148.5233, 60.0], [154.919403, 48.0], [170.511795, 54.0], [175.024506, 65.0], [183.138794, 179.0], [193.0354, 90.0], [195.137207, 62.0], [196.022202, 59.0], [271.098389, 87.0], [271.191589, 999.0], [390.134094, 51.0], [447.219788, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pantothenic acid (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330849", "EXTRACTSCAN": "9310", "SCANS": "9310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-3690000000-daf477d8257e2abd146e"}, "peaks": [[71.013802, 42.0], [71.050102, 55.0], [88.040298, 314.0], [99.045197, 26.0], [101.024399, 11.0], [112.040497, 19.0], [113.024498, 17.0], [116.0718, 21.0], [129.055801, 12.0], [146.082306, 753.0], [146.092804, 12.0], [202.078796, 82.0], [202.095993, 14.0], [218.103394, 999.0], [218.114395, 14.0], [242.1035, 24.0], [260.114014, 114.0], [320.135315, 14.0], [426.104614, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 552.1142 Da; putative annotation: N/A; putative formula: C26H16N8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "893.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-2_Neg_high:scan:358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330850", "EXTRACTSCAN": "9311", "SCANS": "9311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0329000000-34b87101cdb2b07253b2"}, "peaks": [[101.022697, 31.0], [101.023201, 49.0], [101.023804, 53.0], [101.0243, 36.0], [113.022697, 33.0], [113.0233, 46.0], [113.024002, 39.0], [119.0326, 30.0], [119.033302, 51.0], [119.033997, 65.0], [119.034698, 50.0], [119.0354, 29.0], [143.033096, 34.0], [143.033997, 42.0], [143.034897, 31.0], [161.042694, 38.0], [161.043793, 58.0], [161.044907, 55.0], [161.046005, 34.0], [179.051407, 50.0], [179.052704, 119.0], [179.054001, 193.0], [179.055298, 215.0], [179.056595, 149.0], [179.0578, 79.0], [237.084106, 39.0], [237.086105, 124.0], [237.087997, 218.0], [237.089996, 293.0], [237.091904, 236.0], [237.093903, 140.0], [237.095901, 51.0], [341.087494, 26.0], [341.090912, 24.0], [341.094208, 61.0], [341.097595, 226.0], [341.101013, 542.0], [341.104401, 884.0], [341.107788, 999.0], [341.111206, 696.0], [341.114502, 373.0], [341.117889, 115.0], [341.121307, 33.0], [513.130493, 36.0], [513.136719, 62.0], [513.143005, 79.0], [513.14917, 61.0], [513.155518, 35.0], [617.153625, 25.0], [617.161804, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 396.3736 Da; putative annotation: N/A; putative formula: C24H48N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:23314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330851", "EXTRACTSCAN": "9312", "SCANS": "9312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02dr-5910030000-243434e1b21f208d07fc"}, "peaks": [[57.035301, 16.0], [59.017399, 286.0], [59.031898, 16.0], [71.016098, 229.0], [73.031601, 25.0], [85.029297, 27.0], [87.008698, 11.0], [87.052101, 14.0], [88.755302, 20.0], [89.026299, 999.0], [89.044403, 31.0], [89.072197, 15.0], [90.029099, 12.0], [99.010696, 15.0], [99.039398, 10.0], [101.025497, 244.0], [107.0383, 26.0], [113.025597, 301.0], [115.042297, 17.0], [119.036003, 928.0], [120.040001, 12.0], [131.036499, 88.0], [131.055206, 12.0], [143.0345, 204.0], [149.0466, 177.0], [159.027695, 59.0], [161.0457, 363.0], [161.069305, 10.0], [179.057007, 438.0], [267.23111, 60.0], [275.209503, 21.0], [277.208099, 17.0], [277.219513, 46.0], [279.233612, 61.0], [280.239594, 30.0], [281.250702, 81.0], [293.22229, 39.0], [295.230896, 57.0], [311.224701, 18.0], [320.264587, 95.0], [320.276886, 27.0], [332.257111, 71.0], [332.269806, 28.0], [540.479187, 106.0], [544.480591, 65.0], [558.50592, 72.0], [575.172729, 33.0], [575.304688, 50.0], [575.437988, 883.0], [575.508301, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monomethyl phthalate (delta mass: 116.0838 Da; putative annotation: N/A; putative formula: C6H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ91_neg_1:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330852", "EXTRACTSCAN": "9313", "SCANS": "9313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0970000000-9663d902bd5c0b5e15e0"}, "peaks": [[78.917801, 46.0], [80.915802, 45.0], [91.017899, 12.0], [93.0336, 20.0], [96.958801, 12.0], [106.041397, 43.0], [107.049202, 328.0], [108.020699, 21.0], [115.075401, 28.0], [121.028397, 65.0], [135.044098, 30.0], [151.039307, 19.0], [179.034302, 999.0], [189.128494, 17.0], [205.122894, 329.0], [207.138596, 35.0], [218.771698, 27.0], [233.118195, 204.0], [233.154099, 12.0], [251.128998, 56.0], [251.164993, 29.0], [294.842987, 54.0], [295.11911, 419.0], [295.154785, 60.0], [295.194214, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 160.0738 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_13:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330853", "EXTRACTSCAN": "9314", "SCANS": "9314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9501000000-b2f14d0b03b186121d65"}, "peaks": [[59.012901, 999.0], [59.7332, 94.0], [71.0131, 630.0], [73.028603, 297.0], [75.007896, 217.0], [78.958, 150.0], [79.956596, 83.0], [80.964798, 88.0], [83.012802, 176.0], [84.605797, 83.0], [85.028801, 529.0], [87.007896, 272.0], [89.023697, 511.0], [91.0858, 83.0], [99.044502, 101.0], [101.023499, 473.0], [111.007401, 142.0], [111.044998, 85.0], [112.016296, 130.0], [113.023499, 267.0], [113.0597, 263.0], [115.038696, 96.0], [125.023903, 152.0], [127.039299, 119.0], [131.034195, 115.0], [157.0504, 133.0], [163.060699, 323.0], [177.076797, 220.0], [225.645905, 160.0], [225.668594, 101.0], [265.118286, 206.0], [302.464294, 98.0], [309.111908, 697.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 129.0697 Da; putative annotation: N/A; putative formula: C8H7N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:21:scan:3316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330854", "EXTRACTSCAN": "9315", "SCANS": "9315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdi-0910000000-8eb585754ceeef466ca1"}, "peaks": [[83.025703, 35.0], [84.009697, 75.0], [84.045998, 22.0], [95.025803, 23.0], [99.021004, 108.0], [116.051804, 197.0], [123.057297, 147.0], [125.072701, 621.0], [141.067307, 24.0], [142.065994, 39.0], [151.050797, 638.0], [163.0504, 83.0], [169.060501, 999.0], [181.060104, 155.0], [208.087097, 208.0], [280.098602, 20.0], [298.120209, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 321.121 Da; putative annotation: N/A; putative formula: C16H19NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E7:scan:974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330855", "EXTRACTSCAN": "9316", "SCANS": "9316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9610000000-9e4bb2f7ddd7f4c69589"}, "peaks": [[59.0131, 427.0], [63.556801, 119.0], [70.334396, 144.0], [71.013298, 523.0], [83.585098, 124.0], [85.113098, 129.0], [89.023903, 999.0], [101.024002, 201.0], [113.024498, 191.0], [125.024498, 512.0], [128.348297, 153.0], [131.034897, 182.0], [143.9552, 157.0], [147.440201, 166.0], [149.045593, 350.0], [255.395599, 162.0], [258.284912, 169.0], [293.088409, 177.0], [383.908997, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 553.5068 Da; putative annotation: N/A; putative formula: C34H67NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1276.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Sept_m16:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330856", "EXTRACTSCAN": "9317", "SCANS": "9317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0005100900-25234433d19ee57b36e7"}, "peaks": [[122.000397, 12.0], [140.011002, 56.0], [163.015701, 19.0], [196.037598, 60.0], [205.195999, 14.0], [239.237793, 44.0], [259.242889, 47.0], [301.217987, 14.0], [303.23291, 698.0], [304.236298, 103.0], [418.272705, 35.0], [436.283295, 113.0], [437.286194, 20.0], [720.497375, 15.0], [721.501221, 11.0], [722.514221, 999.0], [723.517517, 325.0], [724.521118, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 428.329 Da; putative annotation: N/A; putative formula: C28H44O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098414_n:scan:2085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330857", "EXTRACTSCAN": "9318", "SCANS": "9318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdi-9601201000-f1b43ec55256ba5485d0"}, "peaks": [[59.012501, 999.0], [71.012497, 597.0], [76.078102, 138.0], [85.028, 145.0], [89.023003, 632.0], [95.085098, 124.0], [101.022903, 536.0], [113.023003, 258.0], [115.7174, 133.0], [117.773201, 142.0], [119.033501, 178.0], [132.133194, 133.0], [151.075195, 447.0], [165.966904, 128.0], [319.00589, 120.0], [325.185303, 451.0], [427.323486, 779.0], [607.384521, 533.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 350.1368 Da; putative annotation: N/A; putative formula: C13H19N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096840_n:scan:993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330858", "EXTRACTSCAN": "9319", "SCANS": "9319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9121300000-1c40929ef65e14d0d131"}, "peaks": [[50.086601, 78.0], [50.401699, 78.0], [54.305698, 90.0], [58.483002, 84.0], [59.012402, 725.0], [61.5951, 103.0], [63.269199, 90.0], [63.927502, 87.0], [67.005997, 116.0], [67.983398, 92.0], [68.589302, 100.0], [69.608597, 108.0], [71.012199, 421.0], [72.991203, 146.0], [75.232697, 107.0], [85.027901, 167.0], [89.022697, 411.0], [99.902603, 121.0], [126.625999, 101.0], [137.022705, 123.0], [153.054306, 144.0], [157.086395, 111.0], [231.101807, 232.0], [246.125702, 250.0], [268.285614, 107.0], [273.115814, 130.0], [349.130005, 474.0], [367.137909, 128.0], [439.089203, 162.0], [499.181396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chlorogenic acid, methyl ester (delta mass: 162.0306 Da; putative annotation: Caffeic acid; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330859", "EXTRACTSCAN": "9320", "SCANS": "9320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0900000000-9c15b8abd1df6b777c70"}, "peaks": [[133.028305, 87.0], [134.036301, 34.0], [135.0439, 999.0], [136.046997, 16.0], [137.023193, 14.0], [161.0233, 772.0], [162.026306, 10.0], [179.033905, 975.0], [180.037506, 19.0], [349.092712, 46.0], [367.102997, 157.0], [529.13269, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 198.0895 Da; putative annotation: 3-Oxo-1,8-octanedicarboxylic acid; putative formula: C10H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:3644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330860", "EXTRACTSCAN": "9321", "SCANS": "9321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-8900000000-9e381c80aff3ec4bfa8d"}, "peaks": [[51.2747, 65.0], [55.017601, 79.0], [57.0331, 151.0], [59.012402, 545.0], [59.937199, 75.0], [59.940498, 55.0], [71.012299, 440.0], [72.991798, 104.0], [75.007301, 237.0], [77.757103, 62.0], [85.028099, 926.0], [89.023102, 86.0], [95.012497, 239.0], [99.007301, 237.0], [103.002502, 92.0], [113.023003, 835.0], [115.002602, 76.0], [117.018204, 71.0], [129.018906, 74.0], [135.871094, 61.0], [143.219696, 67.0], [146.960403, 79.0], [153.090805, 715.0], [168.646393, 72.0], [174.955597, 91.0], [175.024002, 120.0], [179.070602, 162.0], [183.330994, 70.0], [189.960999, 64.0], [197.081207, 999.0], [238.843307, 77.0], [293.068115, 133.0], [293.103485, 88.0], [373.062805, 90.0], [373.113312, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 164.068 Da; putative annotation: Massbank:RP022913 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-1-E057_IR002_141:scan:3644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330861", "EXTRACTSCAN": "9322", "SCANS": "9322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9310000000-ef203b501494bc37ab63"}, "peaks": [[59.012199, 999.0], [68.6334, 76.0], [68.939301, 79.0], [71.012199, 654.0], [72.991302, 194.0], [73.027603, 93.0], [83.093498, 77.0], [85.027397, 105.0], [89.022499, 132.0], [100.510002, 84.0], [101.022598, 382.0], [113.022797, 140.0], [161.044205, 172.0], [193.054901, 175.0], [218.050507, 91.0], [237.987, 111.0], [253.091797, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 144.042 Da; putative annotation: 3-Hydroxy-3-methylglutaric acid; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330862", "EXTRACTSCAN": "9323", "SCANS": "9323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9310000000-ae870bb07694fa078441"}, "peaks": [[54.679798, 110.0], [56.449699, 108.0], [57.033298, 689.0], [59.012501, 999.0], [70.8759, 170.0], [71.012497, 336.0], [78.685402, 122.0], [89.023102, 237.0], [99.0438, 618.0], [101.023003, 209.0], [107.653198, 131.0], [112.721199, 125.0], [125.023003, 168.0], [130.288498, 108.0], [137.8358, 124.0], [151.059601, 260.0], [188.452499, 122.0], [193.070206, 138.0], [295.104187, 418.0], [295.227509, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 176.0324 Da; putative annotation: D-Galacturonic acid; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:39", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330863", "EXTRACTSCAN": "9324", "SCANS": "9324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9522120000-592069b0e0efb26131d7"}, "peaks": [[59.012501, 999.0], [71.012604, 609.0], [72.991699, 175.0], [73.028099, 84.0], [78.957901, 299.0], [83.012802, 83.0], [85.028198, 424.0], [87.0075, 367.0], [89.0233, 165.0], [95.012604, 166.0], [99.007698, 85.0], [101.022903, 313.0], [113.022903, 565.0], [117.239197, 76.0], [119.0336, 141.0], [123.008003, 84.0], [135.286194, 84.0], [175.023697, 397.0], [179.055206, 123.0], [193.035797, 140.0], [202.296997, 102.0], [215.011703, 88.0], [293.088196, 543.0], [295.065094, 101.0], [295.585205, 82.0], [337.077301, 453.0], [355.088104, 216.0], [397.099091, 199.0], [439.112305, 123.0], [457.120087, 221.0], [492.054108, 93.0], [517.140198, 994.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 786.3673 Da; putative annotation: Rebaudioside B; putative formula: C38H58O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A10_628:scan:1710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330864", "EXTRACTSCAN": "9325", "SCANS": "9325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9202200040-0ebc24bb943075c70412"}, "peaks": [[55.0182, 57.0], [57.033798, 50.0], [59.0131, 618.0], [69.033897, 32.0], [71.013199, 368.0], [73.028999, 62.0], [83.013298, 102.0], [85.028999, 196.0], [87.008301, 19.0], [89.024002, 103.0], [89.261902, 21.0], [89.267998, 48.0], [95.013496, 63.0], [97.029404, 32.0], [99.008598, 43.0], [101.0242, 129.0], [111.008797, 14.0], [112.016502, 42.0], [113.0243, 176.0], [119.034798, 33.0], [125.024597, 33.0], [143.035004, 30.0], [145.685501, 11.0], [161.045593, 23.0], [183.182404, 11.0], [242.077606, 12.0], [274.208405, 14.0], [317.174591, 22.0], [317.212097, 519.0], [408.574402, 12.0], [413.23291, 157.0], [431.240692, 16.0], [443.2435, 18.0], [461.254089, 38.0], [479.265411, 167.0], [641.317871, 148.0], [695.916321, 16.0], [803.369812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 160.0378 Da; putative annotation: 2-KETO-3-DEOXY-D-GLUCONIC ACID; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330865", "EXTRACTSCAN": "9326", "SCANS": "9326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9300000000-d36f640a6a50ddbfb144"}, "peaks": [[52.1339, 22.0], [54.006802, 20.0], [54.554001, 21.0], [55.0182, 26.0], [55.939999, 23.0], [55.967602, 22.0], [59.010201, 36.0], [59.013199, 999.0], [59.016399, 34.0], [60.0163, 22.0], [61.987801, 49.0], [63.191399, 21.0], [69.562897, 20.0], [71.013397, 317.0], [72.0009, 23.0], [72.9925, 55.0], [73.024803, 29.0], [73.028999, 857.0], [74.7276, 21.0], [83.013603, 48.0], [85.029404, 85.0], [86.781601, 27.0], [87.008499, 886.0], [89.0242, 140.0], [92.041397, 102.0], [93.694702, 24.0], [95.888, 23.0], [99.925797, 49.0], [101.021797, 690.0], [107.424698, 25.0], [113.016197, 136.0], [116.916397, 326.0], [117.007401, 36.0], [119.019897, 50.0], [124.367599, 25.0], [125.009903, 50.0], [136.185806, 25.0], [143.021606, 125.0], [155.336197, 26.0], [161.033295, 54.0], [174.472305, 26.0], [276.339905, 26.0], [323.097809, 252.0], [336.299103, 28.0], [341.10849, 40.0], [494.126404, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 106.0415 Da; putative annotation: 3-Hydroxybenzenemethanol; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:3204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330866", "EXTRACTSCAN": "9327", "SCANS": "9327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5900000000-b311cc6a8351f8b4834d"}, "peaks": [[55.0182, 18.0], [57.033798, 27.0], [58.005199, 27.0], [59.013199, 172.0], [69.033997, 10.0], [71.013298, 409.0], [72.992599, 34.0], [73.029099, 40.0], [83.013603, 54.0], [85.029198, 239.0], [87.0084, 70.0], [89.0242, 211.0], [93.034401, 209.0], [95.013603, 36.0], [97.029198, 40.0], [99.008698, 140.0], [101.024399, 192.0], [109.028999, 11.0], [111.008797, 13.0], [113.024399, 244.0], [119.034897, 85.0], [121.020401, 18.0], [121.029404, 913.0], [123.045097, 999.0], [125.024399, 65.0], [131.034698, 21.0], [133.029297, 11.0], [137.024506, 21.0], [139.040497, 11.0], [143.035004, 121.0], [153.055603, 28.0], [155.035095, 24.0], [161.024506, 20.0], [161.045395, 152.0], [179.056305, 80.0], [203.055893, 19.0], [221.066406, 72.0], [245.066498, 64.0], [263.077209, 77.0], [285.042694, 10.0], [323.098297, 302.0], [341.106689, 10.0], [447.085693, 11.0], [447.14801, 41.0], [447.218506, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 404.1318 Da; putative annotation: Yopaaoside C; putative formula: C17H24O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330867", "EXTRACTSCAN": "9328", "SCANS": "9328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-9800030000-23558045d74218b5b45d"}, "peaks": [[55.385101, 48.0], [57.033199, 110.0], [59.012501, 353.0], [59.182499, 47.0], [62.447201, 52.0], [64.576302, 59.0], [65.281403, 49.0], [66.120598, 52.0], [67.017601, 58.0], [68.996902, 95.0], [69.033096, 98.0], [71.012497, 314.0], [72.9916, 58.0], [75.007301, 354.0], [85.028198, 149.0], [87.007401, 151.0], [98.653603, 51.0], [99.0075, 93.0], [101.022903, 94.0], [109.305603, 50.0], [111.007301, 999.0], [119.033401, 75.0], [121.028099, 56.0], [129.017899, 109.0], [143.8255, 48.0], [159.028503, 50.0], [160.394501, 48.0], [173.008408, 68.0], [177.0392, 339.0], [195.049698, 96.0], [223.061905, 66.0], [307.224915, 54.0], [343.10321, 50.0], [419.120605, 80.0], [581.172424, 755.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(18:0_0:0) - [2-hydroxy-3-[hydroxy-[2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate (delta mass: 82.0003 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_69.11:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330868", "EXTRACTSCAN": "9329", "SCANS": "9329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0040090000-75f998f9c56c2263ce47"}, "peaks": [[100.935699, 11.0], [152.996201, 89.0], [241.011505, 111.0], [277.219788, 129.0], [283.265106, 273.0], [315.0466, 37.0], [315.062408, 18.0], [355.023987, 19.0], [419.250793, 41.0], [565.243591, 11.0], [599.318787, 999.0], [607.403015, 18.0], [621.302917, 19.0], [681.27063, 14.0], [681.343079, 24.0], [681.366394, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 240.1714 Da; putative annotation: N/A; putative formula: C14H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330869", "EXTRACTSCAN": "9330", "SCANS": "9330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-6950700000-e8982894cec79a5870fa"}, "peaks": [[59.013302, 88.0], [66.826401, 24.0], [68.1465, 24.0], [71.013397, 108.0], [72.992798, 36.0], [75.008598, 135.0], [85.029404, 217.0], [87.008202, 36.0], [89.024399, 42.0], [95.013496, 57.0], [99.008301, 78.0], [103.003304, 39.0], [113.0177, 38.0], [113.024399, 546.0], [117.0187, 58.0], [127.518997, 27.0], [129.018906, 53.0], [133.351501, 28.0], [157.013504, 52.0], [162.2827, 29.0], [175.024796, 170.0], [193.034805, 120.0], [221.157104, 36.0], [239.127899, 115.0], [239.165405, 500.0], [299.816101, 28.0], [331.464294, 26.0], [353.194885, 31.0], [415.201385, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 88.0522 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:3494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330870", "EXTRACTSCAN": "9331", "SCANS": "9331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mvr-9520000000-1477c9aeafa5000dd068"}, "peaks": [[52.764198, 117.0], [56.0144, 147.0], [58.379101, 135.0], [59.0131, 535.0], [67.259903, 134.0], [71.013397, 999.0], [73.029099, 192.0], [85.029099, 498.0], [89.0243, 605.0], [94.950104, 146.0], [101.024399, 748.0], [105.056099, 169.0], [113.0243, 278.0], [155.490005, 197.0], [161.045303, 546.0], [162.9496, 143.0], [197.538605, 174.0], [221.004807, 164.0], [267.10849, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 250.0351 Da; putative annotation: N/A; putative formula: C10H2N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:10097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330871", "EXTRACTSCAN": "9332", "SCANS": "9332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4849110000-f818361a3e34eb39e9be"}, "peaks": [[59.013199, 81.0], [63.391499, 68.0], [65.673302, 53.0], [71.532799, 52.0], [75.951797, 54.0], [80.0867, 62.0], [83.049797, 263.0], [91.911797, 130.0], [91.914902, 183.0], [95.695, 55.0], [100.054802, 56.0], [101.024101, 74.0], [101.660103, 58.0], [109.029404, 97.0], [113.024696, 120.0], [121.029701, 403.0], [130.0634, 66.0], [130.154907, 64.0], [130.7939, 59.0], [133.443802, 61.0], [139.976303, 58.0], [144.151306, 67.0], [147.045303, 90.0], [150.287292, 59.0], [157.562302, 65.0], [172.703705, 59.0], [176.0746, 70.0], [178.844299, 59.0], [179.071503, 114.0], [189.8759, 56.0], [205.086899, 811.0], [230.004303, 62.0], [260.246094, 69.0], [272.802399, 67.0], [327.123596, 999.0], [328.127106, 266.0], [338.298706, 80.0], [356.743011, 68.0], [367.086304, 105.0], [369.102386, 255.0], [370.106293, 121.0], [435.732391, 64.0], [445.20929, 65.0], [450.969788, 64.0], [461.335907, 73.0], [493.208588, 100.0], [531.155273, 272.0], [532.161316, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 632.1887 Da; putative annotation: N/A; putative formula: C26H36N2O14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1055.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_16RM_BESC-234-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run862:scan:2173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330872", "EXTRACTSCAN": "9333", "SCANS": "9333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0900382000-fcae17a4520a6f74056f"}, "peaks": [[109.029503, 55.0], [111.045197, 88.0], [121.029503, 431.0], [123.045197, 151.0], [137.024399, 164.0], [155.035004, 207.0], [161.045593, 25.0], [285.098114, 18.0], [317.087799, 21.0], [405.119202, 125.0], [421.114288, 16.0], [423.1297, 273.0], [509.145508, 38.0], [527.155579, 999.0], [561.161316, 36.0], [631.181885, 200.0], [665.187317, 73.0], [769.213318, 12.0], [1055.316284, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 544.1573 Da; putative annotation: N/A; putative formula: C19H32N2O14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_91RM_GW-4579-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run942:scan:2253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330873", "EXTRACTSCAN": "9334", "SCANS": "9334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-0910460000-5f44f79571b958055bf6"}, "peaks": [[109.029503, 81.0], [111.045197, 126.0], [121.029503, 201.0], [122.037399, 90.0], [123.045197, 107.0], [127.0401, 11.0], [135.045303, 16.0], [137.024506, 205.0], [138.032303, 19.0], [139.0401, 299.0], [153.019394, 20.0], [155.035004, 241.0], [161.024506, 10.0], [161.045593, 49.0], [163.0401, 10.0], [202.078796, 88.0], [205.087006, 23.0], [215.071396, 29.0], [233.081894, 27.0], [281.066711, 17.0], [283.082611, 15.0], [285.098114, 31.0], [301.092987, 14.0], [317.087708, 32.0], [387.10849, 81.0], [405.11911, 108.0], [421.114594, 16.0], [423.129608, 412.0], [431.098511, 11.0], [439.124512, 139.0], [439.160889, 50.0], [517.171692, 19.0], [527.155823, 57.0], [543.150513, 999.0], [561.161194, 64.0], [681.181885, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 176.1223 Da; putative annotation: N/A; putative formula: C12H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:1267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330874", "EXTRACTSCAN": "9335", "SCANS": "9335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0941000000-413d368b44c7cc85aa35"}, "peaks": [[59.0135, 18.0], [80.9655, 38.0], [86.0075, 21.0], [89.0242, 14.0], [94.979897, 30.0], [111.012398, 32.0], [123.031403, 123.0], [125.027199, 26.0], [128.017899, 155.0], [130.088303, 39.0], [131.069901, 122.0], [139.026993, 49.0], [142.034805, 82.0], [142.089706, 18.0], [147.069702, 37.0], [149.046707, 47.0], [154.124298, 28.0], [163.069397, 49.0], [165.061493, 39.0], [174.092407, 35.0], [176.069107, 20.0], [181.056107, 21.0], [185.047195, 31.0], [186.124298, 52.0], [187.024994, 21.0], [190.060196, 32.0], [192.104294, 999.0], [192.137497, 11.0], [194.117493, 21.0], [201.037292, 103.0], [201.127594, 32.0], [208.110199, 11.0], [210.113403, 790.0], [213.061798, 33.0], [254.102203, 122.0], [326.170593, 124.0], [356.233704, 101.0], [386.184814, 30.0], [386.228912, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330875", "EXTRACTSCAN": "9336", "SCANS": "9336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6910000000-949401271c95bbe30e06"}, "peaks": [[57.033501, 91.0], [59.012798, 79.0], [71.012802, 74.0], [72.992104, 12.0], [73.028603, 30.0], [75.007797, 55.0], [83.012802, 14.0], [85.028503, 213.0], [87.007698, 61.0], [89.023399, 165.0], [90.026901, 17.0], [91.027603, 69.0], [94.0289, 54.0], [97.028503, 11.0], [99.007797, 230.0], [101.023399, 28.0], [103.002502, 12.0], [108.044502, 10.0], [111.007797, 21.0], [113.023399, 14.0], [129.018402, 999.0], [130.021805, 18.0], [131.034302, 12.0], [141.018707, 18.0], [159.029099, 116.0], [176.968994, 18.0], [177.039902, 299.0], [179.082306, 11.0], [191.018997, 45.0], [194.979904, 16.0], [195.050293, 33.0], [220.701797, 10.0], [223.026901, 15.0], [223.0457, 79.0], [223.071594, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 114.051 Da; putative annotation: N/A; putative formula: C6H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330876", "EXTRACTSCAN": "9337", "SCANS": "9337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8920000000-91111bb3e7d72bf64e3d"}, "peaks": [[59.012798, 652.0], [61.987202, 124.0], [64.387497, 97.0], [70.416, 85.0], [70.820702, 97.0], [71.012703, 786.0], [82.937401, 89.0], [85.028503, 174.0], [87.007599, 435.0], [89.023499, 999.0], [101.023598, 250.0], [113.023399, 979.0], [119.033997, 141.0], [119.7201, 101.0], [125.024002, 92.0], [130.647507, 110.0], [131.033997, 277.0], [139.028107, 109.0], [139.039001, 98.0], [143.034103, 303.0], [149.045105, 117.0], [161.044998, 785.0], [199.061203, 436.0], [208.974792, 102.0], [213.252594, 93.0], [247.081802, 163.0], [293.087585, 542.0], [293.113495, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330877", "EXTRACTSCAN": "9338", "SCANS": "9338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-e69626b1f16d859075e6"}, "peaks": [[51.757401, 13.0], [56.6978, 13.0], [57.0336, 17.0], [59.012798, 179.0], [64.408997, 14.0], [66.381302, 15.0], [71.012802, 88.0], [73.028397, 33.0], [76.413696, 13.0], [79.527702, 12.0], [85.028503, 164.0], [86.130203, 12.0], [89.023399, 307.0], [89.862, 15.0], [94.0289, 29.0], [101.023399, 179.0], [108.044601, 30.0], [113.0233, 54.0], [115.039101, 17.0], [131.034302, 110.0], [143.033295, 14.0], [145.049805, 22.0], [161.044693, 23.0], [163.060394, 999.0], [163.083405, 19.0], [205.071304, 16.0], [221.728806, 26.0], [251.074997, 21.0], [251.109695, 98.0], [251.138504, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 366.117 Da; putative annotation: N/A; putative formula: C15H26O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:2233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330878", "EXTRACTSCAN": "9339", "SCANS": "9339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-6920000000-e391bd6f8057eb93b441"}, "peaks": [[59.012798, 416.0], [59.573799, 57.0], [67.718201, 54.0], [71.012901, 201.0], [73.028397, 125.0], [81.434998, 67.0], [89.023399, 999.0], [101.023598, 427.0], [113.023399, 238.0], [119.034401, 82.0], [128.034393, 818.0], [131.034195, 476.0], [143.033096, 62.0], [146.0457, 121.0], [149.044495, 68.0], [161.044601, 96.0], [171.265305, 61.0], [185.055801, 66.0], [191.055496, 73.0], [221.066498, 256.0], [239.067596, 315.0], [257.078888, 70.0], [263.079193, 60.0], [266.113403, 63.0], [301.130615, 60.0], [358.384003, 55.0], [515.161499, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 114.0321 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:2760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330879", "EXTRACTSCAN": "9340", "SCANS": "9340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kgc-9750000000-c9d2387b0b09fc5002a6"}, "peaks": [[50.466301, 38.0], [59.012798, 977.0], [61.9874, 76.0], [71.012802, 398.0], [73.028503, 432.0], [83.013, 94.0], [85.028603, 103.0], [87.007896, 318.0], [88.208298, 34.0], [89.023499, 809.0], [101.023499, 840.0], [103.039299, 55.0], [111.491096, 33.0], [113.023598, 186.0], [119.034302, 35.0], [125.023598, 76.0], [128.034393, 85.0], [131.033905, 237.0], [137.7444, 38.0], [143.034103, 199.0], [149.045197, 45.0], [151.9534, 38.0], [157.049896, 244.0], [159.029297, 145.0], [161.045197, 294.0], [169.095001, 39.0], [173.101196, 76.0], [181.097504, 50.0], [221.005005, 35.0], [225.089203, 74.0], [227.831406, 36.0], [233.066696, 384.0], [247.083405, 118.0], [251.078598, 256.0], [293.087585, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 570.1833 Da; putative annotation: N/A; putative formula: C33H34N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330880", "EXTRACTSCAN": "9341", "SCANS": "9341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ni-5911000000-8870ec9ed8681580fcc6"}, "peaks": [[55.829899, 247.0], [59.012901, 375.0], [61.1595, 277.0], [71.012901, 379.0], [85.028801, 265.0], [89.023399, 999.0], [101.023499, 440.0], [111.007797, 376.0], [113.023201, 743.0], [115.350197, 298.0], [128.034302, 914.0], [131.034103, 702.0], [149.044693, 263.0], [172.608002, 272.0], [191.057205, 441.0], [222.023193, 346.0], [261.108704, 351.0], [320.645691, 279.0], [323.099792, 379.0], [344.642212, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tagatose (delta mass: 202.0843 Da; putative annotation: N/A; putative formula: C9H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H5:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330881", "EXTRACTSCAN": "9342", "SCANS": "9342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-7940000000-e2c87926f20d0cb3cf43"}, "peaks": [[52.042301, 31.0], [54.224499, 31.0], [55.439602, 26.0], [57.033901, 61.0], [57.2626, 28.0], [58.005199, 28.0], [58.883598, 27.0], [59.010601, 51.0], [59.013302, 531.0], [65.342903, 31.0], [71.013298, 230.0], [72.992699, 72.0], [73.029099, 56.0], [73.897598, 36.0], [75.008301, 91.0], [75.519501, 31.0], [78.1614, 32.0], [78.958504, 74.0], [85.029297, 60.0], [89.024399, 180.0], [97.029099, 33.0], [97.0662, 39.0], [99.007004, 47.0], [99.045303, 93.0], [101.024399, 149.0], [107.432098, 32.0], [111.007401, 61.0], [111.081596, 45.0], [113.024696, 107.0], [113.061096, 51.0], [125.0242, 45.0], [129.018402, 42.0], [131.071594, 48.0], [139.076401, 166.0], [141.017502, 123.0], [141.055801, 94.0], [149.026596, 35.0], [153.017303, 385.0], [157.087296, 334.0], [159.066895, 74.0], [161.0466, 32.0], [161.081696, 46.0], [162.822601, 33.0], [165.017502, 128.0], [175.097702, 270.0], [179.056198, 48.0], [183.066193, 93.0], [201.037903, 60.0], [201.077103, 999.0], [201.113495, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MS-nonster-Brachy-1-426_IR02_029:scan:3810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330882", "EXTRACTSCAN": "9343", "SCANS": "9343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-3fa4d45819967eb4516d"}, "peaks": [[70.029602, 38.0], [74.024696, 102.0], [93.906197, 24.0], [98.025299, 26.0], [104.035797, 41.0], [107.884003, 23.0], [116.035301, 181.0], [146.045898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 120.0422 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097025_n:scan:123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330883", "EXTRACTSCAN": "9344", "SCANS": "9344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9610000000-6684c66c22e8b06263df"}, "peaks": [[59.012299, 263.0], [71.012299, 219.0], [72.9916, 77.0], [73.027802, 47.0], [75.007103, 63.0], [78.957603, 163.0], [85.028099, 79.0], [87.007004, 75.0], [89.022903, 999.0], [92.926498, 745.0], [94.9235, 941.0], [96.958603, 382.0], [99.007004, 95.0], [101.022697, 161.0], [111.007401, 55.0], [113.022697, 114.0], [115.002098, 59.0], [119.033699, 140.0], [123.043999, 58.0], [125.023499, 56.0], [126.903702, 283.0], [127.002296, 193.0], [128.033905, 99.0], [129.017899, 62.0], [131.033493, 69.0], [133.013107, 188.0], [137.022903, 55.0], [141.017899, 73.0], [143.044693, 94.0], [149.008102, 215.0], [149.044296, 217.0], [150.885406, 75.0], [152.882599, 66.0], [152.916306, 168.0], [152.927002, 48.0], [157.013, 72.0], [170.882996, 115.0], [171.029099, 73.0], [178.896606, 130.0], [179.034302, 57.0], [195.051407, 68.0], [197.045303, 58.0], [208.906494, 95.0], [210.922195, 45.0], [232.848495, 102.0], [232.884094, 161.0], [250.855301, 106.0], [268.934906, 89.0], [269.030914, 160.0], [269.067993, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 557.1807 Da; putative annotation: N/A; putative formula: C31H31N3O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "898.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:4726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330884", "EXTRACTSCAN": "9345", "SCANS": "9345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0925000000-08e2907a3b32bfcf316c"}, "peaks": [[73.030197, 15.0], [89.026299, 15.0], [97.028603, 22.0], [101.022598, 67.0], [143.031296, 63.0], [149.0448, 15.0], [160.549896, 15.0], [161.047104, 999.0], [179.054001, 307.0], [214.044907, 264.0], [263.075806, 113.0], [281.094788, 53.0], [323.092896, 15.0], [341.111206, 950.0], [401.139191, 47.0], [556.164673, 138.0], [623.211609, 22.0], [683.234192, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 330.1675 Da; putative annotation: N/A; putative formula: C16H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:3131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330885", "EXTRACTSCAN": "9346", "SCANS": "9346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-6914000000-df4929d931f3663ce8e6"}, "peaks": [[55.017399, 18.0], [57.0331, 45.0], [58.004601, 45.0], [59.009399, 16.0], [59.012501, 634.0], [69.033096, 35.0], [69.166702, 67.0], [69.170898, 59.0], [71.012497, 513.0], [72.9916, 16.0], [73.028099, 63.0], [83.012703, 18.0], [85.028198, 199.0], [87.007301, 37.0], [87.043701, 20.0], [89.023003, 175.0], [95.012497, 28.0], [96.7761, 22.0], [96.781502, 34.0], [97.028397, 26.0], [98.966202, 17.0], [101.023003, 357.0], [113.022903, 150.0], [119.0336, 62.0], [125.023201, 25.0], [131.033401, 44.0], [141.126999, 50.0], [143.033997, 27.0], [145.049103, 69.0], [161.044601, 81.0], [163.060104, 232.0], [165.127197, 18.0], [171.137894, 134.0], [179.055099, 43.0], [181.070206, 155.0], [185.099899, 30.0], [185.117096, 999.0], [185.134201, 28.0], [192.621796, 16.0], [199.132904, 275.0], [205.070404, 132.0], [209.116592, 59.0], [217.071594, 22.0], [227.128296, 334.0], [227.150604, 20.0], [257.138794, 52.0], [325.113708, 957.0], [330.195801, 18.0], [343.124512, 434.0], [511.238098, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 176.083 Da; putative annotation: N/A; putative formula: C5H13N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:3054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330886", "EXTRACTSCAN": "9347", "SCANS": "9347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-8902000000-c4b0c922d48c4a9adac1"}, "peaks": [[59.011799, 91.0], [59.014, 999.0], [71.013802, 281.0], [73.029404, 107.0], [81.079201, 73.0], [85.029503, 161.0], [89.024498, 206.0], [101.024498, 310.0], [112.931602, 79.0], [113.024597, 150.0], [142.526596, 110.0], [159.551498, 96.0], [163.061798, 165.0], [165.092407, 849.0], [179.056595, 147.0], [179.1082, 132.0], [207.102707, 178.0], [307.369995, 93.0], [325.114685, 356.0], [333.666412, 113.0], [393.602997, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 163.0562 Da; putative annotation: N/A; putative formula: C8H9N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330887", "EXTRACTSCAN": "9348", "SCANS": "9348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fai-1905000000-60af53e781b53c4202b7"}, "peaks": [[57.033901, 45.0], [58.037201, 11.0], [65.002701, 37.0], [66.005997, 18.0], [81.034103, 21.0], [82.037498, 13.0], [83.013496, 141.0], [84.016899, 52.0], [97.029503, 11.0], [107.013901, 66.0], [108.017303, 61.0], [124.016701, 14.0], [125.024498, 337.0], [126.018402, 13.0], [126.027802, 267.0], [150.027405, 12.0], [151.003693, 309.0], [152.007202, 332.0], [168.006805, 15.0], [169.014008, 71.0], [170.017807, 66.0], [175.003601, 18.0], [176.007202, 39.0], [193.013596, 12.0], [194.017303, 29.0], [332.070587, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 236.1165 Da; putative annotation: N/A; putative formula: C12H16N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:13884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330888", "EXTRACTSCAN": "9349", "SCANS": "9349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9331100000-1b0bf628772422897184"}, "peaks": [[59.013901, 999.0], [64.2491, 220.0], [71.014, 344.0], [72.6716, 171.0], [77.408798, 160.0], [89.0243, 431.0], [94.0299, 418.0], [101.024498, 500.0], [113.024101, 229.0], [124.040703, 303.0], [181.488098, 166.0], [221.064102, 194.0], [253.119705, 531.0], [254.123703, 449.0], [398.163605, 412.0], [412.185486, 163.0], [416.17099, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 58.0054 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "168.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330889", "EXTRACTSCAN": "9350", "SCANS": "9350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-337cd69617108f65a7e5"}, "peaks": [[52.3918, 74.0], [54.4986, 90.0], [58.605202, 84.0], [59.501099, 79.0], [69.632004, 76.0], [73.173698, 87.0], [80.050301, 556.0], [82.308701, 78.0], [93.034103, 97.0], [93.142799, 75.0], [93.830101, 82.0], [94.037399, 142.0], [95.013496, 91.0], [96.044899, 80.0], [109.024597, 180.0], [109.029099, 155.0], [110.032204, 272.0], [121.028999, 211.0], [122.032402, 124.0], [123.044601, 131.0], [124.040298, 940.0], [124.048203, 999.0], [140.043198, 146.0], [168.030701, 118.0], [168.038101, 800.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 249.0115 Da; putative annotation: N/A; putative formula: C7H7NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_108NEG:scan:5444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330890", "EXTRACTSCAN": "9351", "SCANS": "9351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-f539ed9e0bc1d0adb21e"}, "peaks": [[71.014397, 83.0], [72.993698, 115.0], [73.030098, 32.0], [83.014702, 11.0], [85.030197, 155.0], [89.0252, 73.0], [95.014603, 46.0], [99.009399, 13.0], [101.025398, 118.0], [103.004601, 85.0], [113.025497, 406.0], [131.036301, 128.0], [133.015701, 38.0], [157.015793, 25.0], [163.026596, 31.0], [173.4767, 17.0], [175.026505, 50.0], [193.037399, 999.0], [442.051514, 60.0], [442.195007, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 395.1211 Da; putative annotation: N/A; putative formula: C18H21NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:3032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330891", "EXTRACTSCAN": "9352", "SCANS": "9352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05oa-7921100000-468940af81ffeb27f3e2"}, "peaks": [[51.569, 191.0], [58.211399, 178.0], [59.0126, 999.0], [60.347401, 185.0], [66.244904, 182.0], [68.614403, 183.0], [71.012703, 755.0], [74.737503, 168.0], [82.559502, 190.0], [89.0233, 832.0], [93.623199, 208.0], [101.023201, 457.0], [103.7155, 172.0], [113.023201, 502.0], [119.033699, 358.0], [123.193001, 215.0], [131.036499, 976.0], [144.081604, 215.0], [146.059799, 899.0], [150.785507, 187.0], [164.220901, 235.0], [173.759796, 191.0], [178.114197, 196.0], [180.368698, 201.0], [187.200897, 214.0], [218.081406, 559.0], [234.076599, 631.0], [256.096985, 259.0], [259.832092, 207.0], [319.401794, 225.0], [330.776794, 233.0], [331.356598, 209.0], [355.791992, 206.0], [362.533295, 207.0], [415.730988, 267.0], [481.131592, 232.0], [481.277313, 188.0], [499.818298, 195.0], [520.593323, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 214.009 Da; putative annotation: N/A; putative formula: C12H6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0113_1:scan:5817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330892", "EXTRACTSCAN": "9353", "SCANS": "9353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-3752ddfb6006546043f6"}, "peaks": [[57.033298, 10.0], [85.028198, 41.0], [87.0075, 68.0], [111.007599, 435.0], [129.018204, 47.0], [154.997696, 28.0], [173.008499, 110.0], [191.018997, 999.0], [192.022507, 23.0], [405.029907, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 360.0835 Da; putative annotation: N/A; putative formula: C12H17N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_35_P-SW-Pt-Inc_5__293:scan:114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330893", "EXTRACTSCAN": "9354", "SCANS": "9354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-6901012012-0839da72dd96cdd3f122"}, "peaks": [[71.013603, 212.0], [80.904404, 45.0], [85.029503, 176.0], [89.024399, 131.0], [95.014099, 150.0], [100.631104, 43.0], [101.024696, 57.0], [102.092598, 42.0], [113.024803, 999.0], [143.035202, 97.0], [149.2565, 47.0], [161.046097, 504.0], [178.949997, 55.0], [179.056396, 163.0], [264.564392, 49.0], [340.727509, 55.0], [341.108398, 320.0], [426.248291, 63.0], [503.161285, 278.0], [584.604187, 59.0], [665.216125, 507.0], [827.269287, 302.0], [968.852417, 69.0], [989.319885, 389.0], [1025.299561, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 63.9443 Da; putative annotation: N/A; putative formula: S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:5269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330894", "EXTRACTSCAN": "9355", "SCANS": "9355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dl-0953000000-d611c2c8241e08cd86cc"}, "peaks": [[74.025002, 46.0], [99.054298, 172.0], [128.036697, 960.0], [143.045807, 999.0], [153.069305, 98.0], [160.011703, 101.0], [167.041504, 171.0], [177.036896, 106.0], [179.0439, 319.0], [197.052399, 74.0], [210.086899, 461.0], [242.0457, 124.0], [254.079605, 338.0], [272.093506, 569.0], [288.067596, 270.0], [306.055695, 93.0], [306.079315, 765.0], [370.000092, 153.0], [370.027893, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 109.0211 Da; putative annotation: N/A; putative formula: C4H4N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE__ce_neg_1_A:scan:1817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330895", "EXTRACTSCAN": "9356", "SCANS": "9356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5900000000-587121c170023384efe4"}, "peaks": [[59.012299, 73.0], [61.9869, 129.0], [63.960899, 241.0], [64.968803, 99.0], [71.012398, 58.0], [73.028, 59.0], [89.022903, 78.0], [97.028198, 40.0], [101.023003, 120.0], [108.011101, 999.0], [113.022903, 36.0], [119.033897, 35.0], [143.033997, 16.0], [161.044693, 49.0], [179.055893, 28.0], [221.066193, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methionine sulfoxide (delta mass: 187.0277 Da; putative annotation: N/A; putative formula: C3H5N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:4875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330896", "EXTRACTSCAN": "9357", "SCANS": "9357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1902000000-0cc0dd9eb4aac9435a26"}, "peaks": [[63.9618, 40.0], [76.969803, 39.0], [79.956902, 47.0], [100.040298, 103.0], [149.015198, 11.0], [164.038696, 999.0], [287.067993, 26.0], [351.066498, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 300.209 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ83_neg_1:scan:4087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330897", "EXTRACTSCAN": "9358", "SCANS": "9358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-7910100000-0d07023199fde776395d"}, "peaks": [[59.012901, 482.0], [63.0644, 224.0], [71.012802, 328.0], [72.992302, 662.0], [78.759903, 205.0], [78.957703, 205.0], [85.028503, 495.0], [96.959, 480.0], [101.0233, 308.0], [103.002296, 354.0], [113.023598, 747.0], [116.927803, 197.0], [126.903999, 999.0], [131.034607, 316.0], [137.309204, 230.0], [193.034897, 709.0], [225.2229, 244.0], [225.245499, 483.0], [317.218689, 235.0], [493.247986, 811.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 59.9643 Da; putative annotation: N/A; putative formula: COS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:7_CA:scan:1093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330898", "EXTRACTSCAN": "9359", "SCANS": "9359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0910000000-79184180e8fe20894d76"}, "peaks": [[55.380001, 23.0], [57.033699, 33.0], [57.861698, 28.0], [59.013, 26.0], [63.827999, 27.0], [135.032898, 23.0], [135.044205, 834.0], [151.112198, 39.0], [179.034302, 999.0], [181.039597, 35.0], [194.988205, 168.0], [195.1026, 48.0], [195.138901, 65.0], [210.895798, 35.0], [225.526093, 30.0], [225.548004, 38.0], [230.071503, 28.0], [238.979294, 51.0], [239.071503, 84.0], [239.094803, 52.0], [239.129395, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 324.0867 Da; putative annotation: N/A; putative formula: C17H16N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_4:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330899", "EXTRACTSCAN": "9360", "SCANS": "9360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-9800040000-4e12d26ca6aadea4c664"}, "peaks": [[50.399502, 14.0], [51.586498, 14.0], [52.810799, 14.0], [57.030499, 57.0], [59.009998, 225.0], [71.009499, 234.0], [72.985001, 22.0], [72.988701, 329.0], [73.025002, 369.0], [75.314903, 13.0], [76.793503, 16.0], [77.393898, 14.0], [83.009201, 33.0], [85.024597, 346.0], [87.003799, 70.0], [89.019501, 73.0], [89.030502, 83.0], [92.295303, 22.0], [93.055, 17.0], [95.008598, 88.0], [99.003502, 84.0], [101.018898, 178.0], [113.0186, 559.0], [114.997597, 90.0], [119.028397, 20.0], [123.539703, 16.0], [127.133499, 14.0], [129.013199, 85.0], [129.958099, 18.0], [131.028397, 319.0], [132.034805, 70.0], [157.007507, 152.0], [171.637604, 21.0], [175.016998, 399.0], [175.039795, 106.0], [189.864502, 16.0], [293.075897, 33.0], [422.037598, 20.0], [517.121704, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 160.0489 Da; putative annotation: N/A; putative formula: C6H12N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-CQ-3-Neg-5-uL_01_5832:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330900", "EXTRACTSCAN": "9361", "SCANS": "9361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-7351f1bdacff694a466c"}, "peaks": [[113.025902, 270.0], [118.951103, 320.0], [122.037201, 999.0], [122.105598, 121.0], [123.039703, 403.0], [135.304596, 188.0], [136.811203, 110.0], [138.904007, 293.0], [151.041199, 331.0], [160.892593, 315.0], [192.269608, 171.0], [215.397797, 149.0], [269.020599, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 504.1678 Da; putative annotation: N/A; putative formula: C23H28N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330901", "EXTRACTSCAN": "9362", "SCANS": "9362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0711090000-42fee633f4c7ff784aeb"}, "peaks": [[101.023499, 72.0], [111.988701, 17.0], [113.023399, 56.0], [119.0345, 32.0], [119.043999, 16.0], [143.033997, 43.0], [148.735397, 33.0], [148.745102, 65.0], [148.756104, 42.0], [148.765594, 37.0], [161.044693, 115.0], [161.057693, 18.0], [173.548401, 68.0], [179.055206, 252.0], [186.024704, 20.0], [190.709305, 20.0], [221.065506, 157.0], [307.033112, 27.0], [323.098114, 44.0], [341.108093, 71.0], [383.116913, 59.0], [396.282715, 24.0], [438.452606, 25.0], [445.299713, 25.0], [467.726715, 30.0], [503.160706, 999.0], [504.16629, 64.0], [665.215576, 90.0], [937.721313, 25.0], [1007.328918, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clovamide (delta mass: 359.097 Da; putative annotation: N/A; putative formula: C16H18N5OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_RC10_01_2987:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330902", "EXTRACTSCAN": "9363", "SCANS": "9363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-0945000000-5ab4428fbeef90f87460"}, "peaks": [[97.829201, 13.0], [100.005798, 15.0], [109.524002, 13.0], [122.045502, 11.0], [126.022003, 11.0], [133.026001, 26.0], [135.045395, 514.0], [151.042007, 29.0], [160.039597, 52.0], [161.024002, 299.0], [178.051193, 531.0], [179.033005, 82.0], [187.035995, 16.0], [196.062805, 73.0], [204.082306, 12.0], [222.040894, 715.0], [242.072693, 17.0], [312.09201, 11.0], [314.1091, 14.0], [358.094696, 999.0], [359.091187, 13.0], [366.109192, 16.0], [520.692017, 14.0], [717.182922, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate (delta mass: 255.0711 Da; putative annotation: N/A; putative formula: C7H17N3O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C8_GC8_01_3214:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330903", "EXTRACTSCAN": "9364", "SCANS": "9364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390000000-c7c5b79fde7b872ccdb7"}, "peaks": [[98.627998, 35.0], [113.255302, 14.0], [120.046303, 49.0], [122.029099, 51.0], [148.038696, 215.0], [160.029404, 26.0], [178.054001, 55.0], [192.029907, 157.0], [204.030701, 31.0], [224.058594, 167.0], [236.056107, 270.0], [254.067001, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,6E,11E,13E)-18-(2,6-dioxopiperidin-4-yl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11,13-tetraenoic acid (delta mass: 489.29 Da; putative annotation: N/A; putative formula: C32H35N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.555000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G7_GG7_01_3141:scan:345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330904", "EXTRACTSCAN": "9365", "SCANS": "9365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190300000-881a9ed15e526bc8a4ea"}, "peaks": [[85.032799, 14.0], [121.0672, 11.0], [124.040298, 13.0], [152.106293, 14.0], [154.083801, 26.0], [180.065201, 83.0], [197.080902, 74.0], [210.1138, 26.0], [231.137405, 77.0], [272.165314, 17.0], [290.176086, 999.0], [291.180298, 70.0], [488.26651, 384.0], [489.26651, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 167.0351 Da; putative annotation: N/A; putative formula: C4H10NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330905", "EXTRACTSCAN": "9366", "SCANS": "9366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-7900000000-bad76486e2361178eacc"}, "peaks": [[52.6968, 86.0], [53.405701, 81.0], [54.885101, 86.0], [54.981899, 82.0], [56.896801, 97.0], [59.013401, 740.0], [71.013397, 225.0], [72.992599, 811.0], [73.028801, 139.0], [85.028999, 161.0], [89.023804, 212.0], [95.1847, 103.0], [96.959801, 166.0], [99.670502, 98.0], [100.483299, 89.0], [101.0243, 105.0], [103.003502, 184.0], [103.507896, 95.0], [113.024498, 774.0], [131.034698, 131.0], [133.014206, 200.0], [140.595398, 103.0], [145.014496, 145.0], [154.997406, 206.0], [172.991592, 999.0], [186.988403, 108.0], [193.0354, 712.0], [237.700104, 106.0], [292.920898, 139.0], [360.071991, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 200.0259 Da; putative annotation: N/A; putative formula: C7H8N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_10.111:scan:328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330906", "EXTRACTSCAN": "9367", "SCANS": "9367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003s-6924000000-5b3b542b2a4212495fe6"}, "peaks": [[59.012001, 302.0], [71.012001, 180.0], [73.027901, 84.0], [78.957703, 49.0], [79.958702, 68.0], [83.010498, 105.0], [85.028503, 10.0], [85.035004, 20.0], [89.0242, 441.0], [89.0336, 21.0], [92.939903, 11.0], [96.960503, 491.0], [97.030296, 86.0], [101.023598, 222.0], [113.023399, 163.0], [119.024696, 12.0], [119.038902, 84.0], [124.012001, 12.0], [125.0233, 37.0], [126.0252, 25.0], [129.865402, 25.0], [130.087097, 999.0], [130.579102, 25.0], [131.033997, 38.0], [132.044098, 57.0], [140.046906, 39.0], [143.037903, 105.0], [144.866898, 53.0], [155.996796, 109.0], [161.041901, 167.0], [169.057205, 28.0], [179.048996, 44.0], [179.057007, 249.0], [221.064194, 228.0], [263.041992, 35.0], [279.236206, 55.0], [297.093109, 75.0], [299.230896, 38.0], [299.255493, 208.0], [341.098694, 141.0], [341.113892, 101.0], [343.112091, 162.0], [361.130096, 62.0], [379.047302, 21.0], [379.071289, 128.0], [379.205811, 309.0], [379.221985, 245.0], [379.264404, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 206.0861 Da; putative annotation: N/A; putative formula: C12H15OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab_LCMS_Lab012_A5M_Neg_MS2_rep1:scan:530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330907", "EXTRACTSCAN": "9368", "SCANS": "9368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-7911000000-d9514faccb035a75e2b4"}, "peaks": [[59.013199, 474.0], [61.987999, 78.0], [71.013496, 210.0], [72.992897, 154.0], [73.029099, 97.0], [78.959, 168.0], [80.965202, 138.0], [83.013901, 185.0], [83.050102, 59.0], [85.029198, 212.0], [87.008598, 347.0], [89.024498, 192.0], [95.051102, 52.0], [96.959999, 482.0], [97.029297, 75.0], [98.024399, 58.0], [99.009102, 102.0], [99.045197, 53.0], [100.040398, 999.0], [101.024399, 276.0], [103.003601, 56.0], [109.029602, 73.0], [110.976097, 81.0], [112.040703, 670.0], [113.024597, 270.0], [119.035698, 89.0], [124.041, 90.0], [125.025398, 60.0], [126.056396, 59.0], [127.871399, 69.0], [128.036407, 183.0], [140.036194, 59.0], [142.052002, 163.0], [150.056595, 60.0], [154.052597, 107.0], [157.865005, 54.0], [159.862503, 69.0], [160.843994, 81.0], [162.840607, 300.0], [202.074097, 379.0], [218.105194, 52.0], [232.100998, 62.0], [234.100693, 63.0], [350.286194, 53.0], [380.161285, 722.0], [388.953888, 52.0], [403.233612, 53.0], [409.084686, 53.0], [425.129913, 73.0], [426.114502, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 178.0628 Da; putative annotation: N/A; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:4299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330908", "EXTRACTSCAN": "9369", "SCANS": "9369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-6981000000-c3af8d94ab2abdedc8d7"}, "peaks": [[57.0336, 63.0], [59.012798, 36.0], [60.6548, 29.0], [62.485802, 30.0], [72.991997, 61.0], [74.849197, 30.0], [81.033501, 49.0], [84.783798, 27.0], [85.028397, 999.0], [93.033302, 34.0], [100.704903, 30.0], [125.023399, 204.0], [129.018295, 146.0], [133.028503, 251.0], [143.033905, 62.0], [147.0289, 371.0], [173.044601, 57.0], [177.018204, 104.0], [190.998199, 32.0], [191.018906, 529.0], [192.0056, 106.0], [195.028702, 31.0], [205.034393, 454.0], [206.0215, 84.0], [206.501099, 30.0], [207.029297, 590.0], [219.617599, 35.0], [220.788803, 40.0], [223.045303, 531.0], [303.501709, 36.0], [369.047089, 31.0], [369.082397, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309201 Coumaroyl + C6H9O8 (isomer of 843, 844, 846) (delta mass: 354.0957 Da; putative annotation: N/A; putative formula: C19H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330909", "EXTRACTSCAN": "9370", "SCANS": "9370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-8942000000-7b1665c066e7711fe620"}, "peaks": [[54.539101, 24.0], [56.760502, 21.0], [57.033501, 77.0], [57.805801, 25.0], [59.012699, 39.0], [59.6549, 22.0], [67.259102, 25.0], [71.012703, 25.0], [71.525597, 20.0], [85.028397, 999.0], [90.192596, 23.0], [96.027802, 22.0], [112.052101, 27.0], [129.018295, 183.0], [147.0289, 203.0], [148.5896, 22.0], [163.039001, 36.0], [172.297302, 25.0], [173.009003, 26.0], [179.425903, 23.0], [191.018997, 748.0], [191.055496, 45.0], [195.2043, 24.0], [209.018997, 39.0], [209.029602, 575.0], [241.739304, 27.0], [303.498413, 56.0], [303.518188, 35.0], [339.107788, 26.0], [355.067413, 286.0], [417.089813, 23.0], [689.974792, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 582.0873 Da; putative annotation: N/A; putative formula: C26H30O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330910", "EXTRACTSCAN": "9371", "SCANS": "9371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-5921000000-1ac37f0c3b57c5c2a950"}, "peaks": [[54.5331, 39.0], [55.6036, 36.0], [55.952, 33.0], [57.0336, 74.0], [63.728199, 37.0], [64.775803, 36.0], [64.879997, 32.0], [65.207901, 36.0], [70.216698, 40.0], [79.023903, 35.0], [81.450897, 39.0], [83.257401, 39.0], [85.028503, 985.0], [121.028603, 64.0], [122.036201, 137.0], [123.043999, 44.0], [125.010696, 45.0], [129.018402, 200.0], [133.028595, 155.0], [147.029099, 360.0], [149.023499, 100.0], [159.718094, 42.0], [173.007996, 53.0], [177.018494, 55.0], [185.825699, 39.0], [189.054993, 56.0], [191.018997, 999.0], [194.020706, 123.0], [209.029694, 712.0], [238.243607, 44.0], [369.001495, 40.0], [369.046692, 187.0], [370.054291, 67.0], [376.489288, 37.0], [510.045807, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 62.0371 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330911", "EXTRACTSCAN": "9372", "SCANS": "9372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-7923000000-fa0c9e3d50ea6394c58d"}, "peaks": [[50.837799, 23.0], [51.342201, 21.0], [51.888302, 21.0], [59.013599, 175.0], [61.273399, 27.0], [66.552399, 24.0], [69.4608, 23.0], [71.013702, 121.0], [71.929901, 25.0], [72.992897, 57.0], [75.008698, 237.0], [81.424896, 23.0], [85.029404, 335.0], [85.499199, 26.0], [87.008499, 96.0], [89.0243, 61.0], [92.063202, 60.0], [95.013802, 75.0], [99.008797, 182.0], [99.081596, 156.0], [103.003502, 79.0], [107.644699, 24.0], [109.029198, 40.0], [113.016403, 50.0], [113.024498, 999.0], [113.031097, 16.0], [113.0327, 26.0], [115.003799, 70.0], [117.019302, 109.0], [118.726402, 27.0], [129.019501, 90.0], [142.856903, 30.0], [155.071503, 248.0], [157.014496, 52.0], [175.024796, 159.0], [175.040207, 187.0], [182.166, 31.0], [251.056198, 255.0], [251.080597, 27.0], [251.093903, 49.0], [252.352707, 31.0], [263.114105, 149.0], [316.998413, 27.0], [331.043915, 87.0], [331.104095, 475.0], [331.140594, 194.0], [331.177094, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 84.0212 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_Val_10L_TP0_1:scan:3382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330912", "EXTRACTSCAN": "9373", "SCANS": "9373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-6fc2a200951912e94d7b"}, "peaks": [[72.009102, 67.0], [115.928299, 28.0], [147.045105, 278.0], [149.061096, 31.0], [163.150208, 25.0], [164.056396, 48.0], [164.071701, 999.0], [206.081497, 42.0], [220.641907, 50.0], [232.3181, 26.0], [266.10379, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1113.6372 Da; putative annotation: N/A; putative formula: C60H87N7O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1288.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330913", "EXTRACTSCAN": "9374", "SCANS": "9374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02di-6790400000-ef6d8eabf1deb3c75eaa"}, "peaks": [[71.012299, 103.0], [72.9916, 28.0], [73.027901, 12.0], [75.007202, 84.0], [85.028, 388.0], [87.007202, 59.0], [89.022903, 35.0], [95.012299, 125.0], [99.007301, 151.0], [103.002098, 54.0], [111.007301, 12.0], [113.022903, 686.0], [115.001999, 36.0], [117.017799, 52.0], [129.017807, 47.0], [157.012894, 17.0], [175.023804, 208.0], [247.076096, 14.0], [248.083893, 80.0], [261.091187, 10.0], [275.071411, 22.0], [276.07901, 999.0], [291.102509, 222.0], [467.134705, 712.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hydroxy thaxtomin C (delta mass: 408.1435 Da; putative annotation: N/A; putative formula: C14H28N6O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330914", "EXTRACTSCAN": "9375", "SCANS": "9375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0921600000-3e7c836e7683c6f8a81c"}, "peaks": [[87.055, 35.0], [91.053802, 15.0], [97.039299, 11.0], [98.0233, 26.0], [107.048698, 15.0], [113.034401, 40.0], [115.049797, 23.0], [117.033096, 53.0], [126.005798, 32.0], [141.029297, 982.0], [147.044006, 16.0], [155.044693, 26.0], [159.054901, 12.0], [161.034607, 81.0], [162.055099, 43.0], [162.090897, 10.0], [164.070602, 39.0], [165.0737, 13.0], [169.0401, 15.0], [186.123306, 29.0], [190.086395, 18.0], [192.064896, 12.0], [210.124496, 18.0], [215.082306, 148.0], [227.083298, 11.0], [233.092606, 110.0], [239.019302, 10.0], [245.093597, 17.0], [261.099701, 15.0], [347.099487, 38.0], [376.184906, 71.0], [377.194611, 77.0], [403.270508, 12.0], [407.135986, 999.0], [437.147705, 30.0], [510.602692, 11.0], [735.794678, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 56.9514 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330915", "EXTRACTSCAN": "9376", "SCANS": "9376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5900000000-ecf02d00d5bc283b8f0f"}, "peaks": [[54.429699, 138.0], [60.543499, 145.0], [73.0289, 385.0], [82.984001, 146.0], [83.049698, 241.0], [93.033699, 860.0], [99.008499, 287.0], [99.044701, 150.0], [99.474701, 154.0], [102.572601, 127.0], [111.044197, 422.0], [115.002899, 336.0], [115.0868, 265.0], [133.013397, 200.0], [137.023407, 300.0], [155.034195, 156.0], [160.430099, 125.0], [173.044495, 999.0], [173.544601, 550.0], [187.107895, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-iso-Prostaglandin A2 (delta mass: 15.9937 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330916", "EXTRACTSCAN": "9377", "SCANS": "9377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0792000000-8ba072d6b158986a40f8"}, "peaks": [[57.033001, 11.0], [59.012199, 41.0], [67.053902, 15.0], [83.048798, 11.0], [95.048103, 21.0], [107.048599, 15.0], [107.085503, 17.0], [109.064201, 55.0], [111.079201, 19.0], [113.095299, 63.0], [121.064903, 16.0], [127.075104, 10.0], [135.079803, 26.0], [137.059601, 10.0], [137.0961, 11.0], [149.095703, 17.0], [151.110397, 16.0], [155.069901, 130.0], [159.080307, 12.0], [161.095993, 21.0], [163.112, 35.0], [165.128006, 38.0], [169.086304, 12.0], [171.102005, 13.0], [173.095596, 11.0], [174.102203, 13.0], [175.111206, 76.0], [177.126297, 116.0], [181.086395, 13.0], [187.110397, 14.0], [189.126999, 451.0], [191.144302, 17.0], [195.138199, 29.0], [203.143295, 21.0], [204.113297, 14.0], [206.130493, 44.0], [207.102798, 34.0], [217.123001, 12.0], [217.159393, 188.0], [219.102798, 13.0], [233.116302, 58.0], [235.131195, 69.0], [243.173401, 12.0], [269.193115, 14.0], [271.206787, 999.0], [289.180786, 14.0], [289.213409, 26.0], [297.183685, 15.0], [315.194397, 263.0], [333.207794, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytarabine (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_C:scan:588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330917", "EXTRACTSCAN": "9378", "SCANS": "9378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0910000000-051d144e2c1fbcd44f3b"}, "peaks": [[61.9869, 98.0], [67.028702, 15.0], [81.044197, 39.0], [91.028603, 54.0], [109.039398, 999.0], [110.034599, 678.0], [110.041801, 22.0], [119.015503, 14.0], [152.045395, 155.0], [192.0383, 44.0], [242.077896, 267.0], [281.020508, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-3-(3,4,5-trihydroxyoxan-2-yl)oxychromen-4-one (delta mass: 67.9867 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330918", "EXTRACTSCAN": "9379", "SCANS": "9379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0191640000-3ec9a1c9d1fcd32e8523"}, "peaks": [[59.411598, 43.0], [84.415802, 51.0], [85.525002, 57.0], [110.957901, 50.0], [121.059601, 66.0], [130.990906, 81.0], [148.424606, 55.0], [246.893097, 57.0], [252.016403, 56.0], [277.075897, 55.0], [283.024506, 999.0], [284.032806, 95.0], [285.040802, 838.0], [300.998291, 143.0], [307.022888, 122.0], [371.715088, 51.0], [410.328613, 54.0], [411.21579, 68.0], [417.081085, 233.0], [430.090393, 975.0], [431.096893, 198.0], [563.140381, 942.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 324.2303 Da; putative annotation: N/A; putative formula: C19H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330919", "EXTRACTSCAN": "9380", "SCANS": "9380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9201100000-51dd14accbcb2656b2ef"}, "peaks": [[50.563099, 101.0], [56.394901, 119.0], [57.033199, 130.0], [59.012501, 543.0], [59.1693, 106.0], [61.1623, 129.0], [71.012398, 381.0], [72.991798, 200.0], [75.007103, 638.0], [78.835197, 122.0], [85.028, 999.0], [87.007202, 262.0], [91.864304, 106.0], [95.012299, 213.0], [99.007004, 212.0], [113.023102, 771.0], [113.029999, 135.0], [123.989998, 132.0], [135.0439, 348.0], [323.222412, 335.0], [331.914307, 153.0], [499.258209, 494.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 271.1027 Da; putative annotation: N/A; putative formula: C8H13N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330920", "EXTRACTSCAN": "9381", "SCANS": "9381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-1950000000-1e3b0117cca4185043a1"}, "peaks": [[57.033199, 35.0], [59.012402, 10.0], [65.0019, 19.0], [81.033096, 189.0], [82.036499, 57.0], [83.012299, 80.0], [84.0158, 17.0], [92.177902, 27.0], [93.033203, 133.0], [94.036499, 41.0], [107.012497, 15.0], [119.049004, 142.0], [120.052399, 71.0], [123.0439, 447.0], [124.047203, 203.0], [125.023102, 225.0], [125.048599, 74.0], [126.026604, 85.0], [127.027901, 50.0], [135.044098, 13.0], [136.047501, 13.0], [149.023407, 17.0], [150.027298, 11.0], [151.002701, 30.0], [152.006393, 15.0], [167.033905, 999.0], [168.022293, 11.0], [168.037399, 622.0], [169.038696, 379.0], [170.041702, 30.0], [179.034103, 87.0], [180.037506, 65.0], [181.0392, 54.0], [189.055405, 30.0], [190.058105, 12.0], [229.085999, 11.0], [273.077087, 614.0], [274.080414, 821.0], [275.082703, 868.0], [276.085388, 121.0], [437.137512, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 132.0417 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330921", "EXTRACTSCAN": "9382", "SCANS": "9382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9610000000-86171c1a1a7762d83444"}, "peaks": [[51.6987, 107.0], [59.012699, 999.0], [59.015202, 196.0], [71.012398, 293.0], [72.991798, 758.0], [73.028198, 350.0], [73.150597, 131.0], [80.4804, 157.0], [85.027901, 336.0], [86.460403, 131.0], [87.627899, 140.0], [89.022903, 405.0], [101.022903, 397.0], [102.072098, 156.0], [103.002403, 260.0], [113.023201, 763.0], [114.322403, 150.0], [131.033203, 192.0], [176.985596, 235.0], [193.034897, 488.0], [193.128296, 147.0], [217.847702, 147.0], [272.141815, 160.0], [291.622711, 176.0], [325.075287, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 100.0524 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330922", "EXTRACTSCAN": "9383", "SCANS": "9383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9240000000-c0edf4e5bf4a57d89e31"}, "peaks": [[57.033298, 261.0], [59.0126, 897.0], [61.719398, 54.0], [64.603897, 61.0], [66.446602, 56.0], [69.463997, 132.0], [69.468002, 225.0], [71.012497, 281.0], [73.6464, 57.0], [75.007401, 232.0], [84.069199, 48.0], [85.028297, 83.0], [89.023102, 150.0], [94.028297, 77.0], [96.778, 93.0], [99.007599, 61.0], [99.0439, 203.0], [101.023201, 265.0], [113.022903, 89.0], [124.039398, 87.0], [136.039001, 216.0], [151.059494, 93.0], [166.049393, 167.0], [237.060593, 150.0], [295.049988, 72.0], [295.103302, 999.0], [295.132904, 137.0], [295.227814, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 459.8965 Da; putative annotation: N/A; putative formula: C10H12N4O3S7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.921000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:5987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330923", "EXTRACTSCAN": "9384", "SCANS": "9384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4923000000-5f85f2fce349b3bae3ce"}, "peaks": [[55.866001, 30.0], [59.012402, 181.0], [62.290501, 29.0], [66.131302, 31.0], [71.012299, 43.0], [75.007103, 113.0], [78.957603, 39.0], [85.027702, 235.0], [89.023102, 52.0], [89.767303, 31.0], [95.0121, 112.0], [99.007202, 84.0], [103.002098, 83.0], [110.939301, 176.0], [112.936302, 99.0], [113.022598, 999.0], [129.017395, 45.0], [129.611801, 30.0], [141.014999, 118.0], [142.960007, 37.0], [151.335907, 38.0], [168.048096, 36.0], [175.022995, 351.0], [188.646606, 36.0], [219.494507, 42.0], [219.538406, 35.0], [286.970215, 316.0], [288.968903, 193.0], [322.94809, 441.0], [324.944885, 374.0], [383.021698, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 302.0634 Da; putative annotation: N/A; putative formula: C7H19N4O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:10708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330924", "EXTRACTSCAN": "9385", "SCANS": "9385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ukj-2910100000-8f897b0468ec8336b866"}, "peaks": [[59.013199, 155.0], [69.033997, 29.0], [71.013298, 108.0], [72.992699, 10.0], [79.018501, 23.0], [83.049896, 294.0], [85.029198, 11.0], [89.0242, 201.0], [93.034401, 25.0], [95.013702, 25.0], [95.050102, 15.0], [97.029404, 38.0], [101.024399, 19.0], [113.024498, 23.0], [123.008797, 712.0], [124.0121, 46.0], [125.024399, 11.0], [131.035004, 13.0], [139.003693, 82.0], [141.019394, 132.0], [151.003601, 999.0], [152.007004, 70.0], [169.014099, 40.0], [189.091995, 777.0], [190.095398, 111.0], [241.0354, 12.0], [295.133789, 301.0], [296.136993, 67.0], [301.056488, 15.0], [447.144409, 269.0], [448.147705, 88.0], [597.196411, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 301.1866 Da; putative annotation: N/A; putative formula: C19H27NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:11013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330925", "EXTRACTSCAN": "9386", "SCANS": "9386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2439000000-1dfc710020f9d16d24b6"}, "peaks": [[59.0131, 23.0], [70.630203, 15.0], [71.099899, 20.0], [71.850403, 17.0], [73.023102, 18.0], [78.958504, 76.0], [83.049698, 178.0], [85.0289, 20.0], [91.912804, 42.0], [93.034103, 44.0], [101.024101, 21.0], [101.0606, 23.0], [109.029198, 19.0], [112.985603, 71.0], [113.697601, 20.0], [115.076202, 70.0], [121.029404, 204.0], [122.0327, 29.0], [129.677094, 20.0], [147.134705, 19.0], [152.995895, 54.0], [158.292297, 19.0], [166.921204, 23.0], [168.043106, 86.0], [171.102798, 88.0], [183.138702, 36.0], [189.092407, 40.0], [197.118301, 35.0], [199.133301, 21.0], [199.337204, 25.0], [205.087006, 367.0], [206.090393, 61.0], [211.134094, 93.0], [224.069504, 88.0], [225.7146, 21.0], [229.144897, 45.0], [244.221603, 19.0], [278.618286, 20.0], [288.872711, 26.0], [311.128815, 999.0], [312.132385, 351.0], [313.135895, 38.0], [327.217987, 132.0], [328.222107, 55.0], [329.234497, 170.0], [341.233704, 28.0], [401.184387, 22.0], [552.294495, 74.0], [554.308472, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 128.0717 Da; putative annotation: N/A; putative formula: C4H8N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8497:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330926", "EXTRACTSCAN": "9387", "SCANS": "9387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-2933314210-aea63cedb859b44b2021"}, "peaks": [[71.013901, 57.0], [87.011101, 89.0], [89.024002, 93.0], [99.010101, 45.0], [99.045799, 837.0], [101.024498, 394.0], [113.023903, 531.0], [113.061203, 193.0], [119.034103, 247.0], [125.025101, 114.0], [131.034195, 116.0], [141.054993, 211.0], [143.034897, 409.0], [159.031494, 72.0], [161.045502, 885.0], [171.065994, 109.0], [179.056, 882.0], [201.076401, 94.0], [203.054398, 264.0], [204.058304, 70.0], [221.066895, 727.0], [243.088501, 48.0], [245.065506, 133.0], [263.078888, 264.0], [303.107086, 307.0], [305.089691, 197.0], [323.097992, 663.0], [341.110107, 310.0], [345.121399, 146.0], [383.118713, 47.0], [423.1539, 81.0], [467.141113, 406.0], [468.143799, 53.0], [485.153687, 997.0], [486.153595, 114.0], [503.162506, 312.0], [567.191711, 197.0], [585.203308, 196.0], [629.192383, 999.0], [630.195923, 71.0], [647.203979, 857.0], [648.208679, 153.0], [665.214783, 138.0], [667.23761, 58.0], [729.24353, 869.0], [730.253418, 148.0], [747.257019, 282.0], [748.268311, 54.0], [829.303589, 610.0], [830.301392, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 554.1483 Da; putative annotation: N/A; putative formula: C21H30O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_G7_n:scan:22", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330927", "EXTRACTSCAN": "9388", "SCANS": "9388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7911000000-05ad4cb376f95abd9c82"}, "peaks": [[53.0354, 50.0], [54.9762, 49.0], [56.137501, 45.0], [58.535801, 48.0], [59.012501, 336.0], [60.557598, 50.0], [70.300903, 56.0], [71.012497, 318.0], [71.152298, 52.0], [81.5252, 56.0], [87.0075, 117.0], [89.023201, 999.0], [97.074799, 57.0], [101.0233, 662.0], [113.0233, 286.0], [116.2062, 67.0], [119.033897, 211.0], [119.6632, 56.0], [123.5989, 61.0], [125.023399, 170.0], [143.033997, 297.0], [161.044601, 208.0], [165.016205, 95.0], [166.939697, 61.0], [179.055496, 488.0], [203.055801, 85.0], [221.066498, 196.0], [243.048904, 164.0], [249.149704, 62.0], [341.110199, 86.0], [383.120209, 443.0], [405.102814, 167.0], [630.496521, 72.0], [665.215515, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-O-Methylguanosine (delta mass: 37.9712 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:1551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330928", "EXTRACTSCAN": "9389", "SCANS": "9389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0980000000-4a88326af4373e610176"}, "peaks": [[106.028702, 17.0], [133.017197, 268.0], [149.038101, 61.0], [150.042603, 625.0], [164.056702, 85.0], [296.10199, 999.0], [298.101105, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 195.9853 Da; putative annotation: N/A; putative formula: C4H4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:10219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330929", "EXTRACTSCAN": "9390", "SCANS": "9390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-5948100000-27eef1a3d6b99320e34c"}, "peaks": [[50.535301, 51.0], [54.271099, 59.0], [54.799801, 53.0], [71.013199, 66.0], [72.704597, 62.0], [80.068604, 57.0], [83.049797, 529.0], [83.714996, 59.0], [86.335999, 61.0], [89.0242, 154.0], [96.918602, 66.0], [100.417297, 57.0], [112.985901, 71.0], [124.854103, 70.0], [125.024696, 69.0], [143.270004, 73.0], [157.014206, 64.0], [169.013901, 337.0], [189.091797, 999.0], [190.095398, 136.0], [215.034698, 81.0], [227.948898, 63.0], [265.984985, 65.0], [283.024506, 207.0], [285.040009, 86.0], [295.133514, 436.0], [296.136505, 89.0], [300.999512, 75.0], [312.027191, 480.0], [313.035187, 673.0], [314.038513, 275.0], [331.155212, 126.0], [340.12851, 82.0], [371.076904, 72.0], [412.092407, 71.0], [459.092804, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 81.4611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330930", "EXTRACTSCAN": "9391", "SCANS": "9391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3509000000-8902ccc7da149e408df4"}, "peaks": [[59.012501, 191.0], [71.012398, 44.0], [78.957603, 16.0], [80.963898, 35.0], [89.022903, 147.0], [94.923798, 10.0], [101.023003, 48.0], [113.023399, 38.0], [119.033501, 79.0], [131.033401, 11.0], [143.034195, 36.0], [152.995193, 107.0], [153.998199, 17.0], [157.123001, 10.0], [161.0448, 59.0], [179.055695, 274.0], [242.175903, 35.0], [283.265015, 17.0], [284.26709, 43.0], [340.204102, 18.0], [341.108185, 999.0], [363.090912, 51.0], [386.291687, 110.0], [422.223999, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 244.0498 Da; putative annotation: N/A; putative formula: C13H4N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330931", "EXTRACTSCAN": "9392", "SCANS": "9392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-6900000000-7ef15a5006eedf75d270"}, "peaks": [[44.996498, 20.0], [59.013302, 203.0], [69.032799, 17.0], [71.011902, 322.0], [73.027496, 443.0], [79.017097, 10.0], [81.031097, 59.0], [83.012802, 92.0], [85.026199, 31.0], [87.0047, 47.0], [89.021896, 674.0], [95.010803, 13.0], [97.028198, 454.0], [99.043098, 13.0], [101.022102, 999.0], [113.022102, 214.0], [115.037598, 151.0], [119.031403, 219.0], [125.023499, 50.0], [131.033905, 31.0], [143.032394, 244.0], [149.044205, 40.0], [161.042892, 828.0], [179.057007, 391.0], [221.066803, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 223.7972 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.853000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-rf:scan:5681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330932", "EXTRACTSCAN": "9393", "SCANS": "9393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-130a-9830000000-a8933ee0b2dff865d9cb"}, "peaks": [[59.010799, 999.0], [60.011501, 285.0], [61.016201, 285.0], [61.986099, 999.0], [69.029198, 285.0], [71.011902, 999.0], [72.5299, 285.0], [73.016701, 333.0], [74.0289, 285.0], [75.028702, 285.0], [81.032501, 285.0], [83.015503, 285.0], [87.0037, 285.0], [89.018303, 999.0], [90.022202, 285.0], [91.250504, 285.0], [97.023201, 999.0], [99.036697, 285.0], [101.022797, 999.0], [102.023903, 333.0], [103.019997, 666.0], [104.437103, 285.0], [113.016998, 666.0], [115.033997, 285.0], [115.870598, 285.0], [119.0355, 666.0], [141.014206, 666.0], [143.035706, 666.0], [161.046799, 333.0], [162.061493, 285.0], [163.037994, 333.0], [179.0578, 666.0], [180.054001, 333.0], [181.047302, 285.0], [187.068405, 333.0], [191.0569, 285.0], [201.036804, 285.0], [211.998505, 285.0], [221.066498, 333.0], [222.072693, 285.0], [223.066498, 666.0], [224.121506, 285.0], [256.090088, 285.0], [261.134491, 285.0], [271.023895, 285.0], [271.162689, 285.0], [286.901886, 285.0], [302.923706, 285.0], [304.027893, 285.0], [324.099792, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 1092.315 Da; putative annotation: N/A; putative formula: C39H65O33P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1433.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330933", "EXTRACTSCAN": "9394", "SCANS": "9394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi9-9626100000-306e81f454e9b7eb5017"}, "peaks": [[50.4972, 174.0], [50.903599, 182.0], [59.012402, 248.0], [67.186996, 208.0], [71.012497, 459.0], [73.657997, 176.0], [89.023003, 898.0], [90.252602, 174.0], [101.023201, 503.0], [102.339996, 203.0], [113.0233, 336.0], [119.033897, 263.0], [125.023399, 367.0], [136.010605, 219.0], [201.324707, 203.0], [207.672104, 236.0], [221.065598, 239.0], [323.097504, 611.0], [369.097687, 999.0], [401.627502, 279.0], [429.924194, 250.0], [917.459229, 276.0], [1306.881836, 263.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 248.1622 Da; putative annotation: N/A; putative formula: C12H24O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SEN24a:scan:7711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330934", "EXTRACTSCAN": "9395", "SCANS": "9395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9830000000-d1464cfd2f979c73a0ed"}, "peaks": [[55.017399, 38.0], [57.032902, 61.0], [58.004299, 52.0], [59.012199, 338.0], [71.008003, 15.0], [71.009102, 11.0], [71.012199, 885.0], [72.991501, 66.0], [73.027901, 258.0], [75.007103, 15.0], [76.085297, 15.0], [77.903801, 15.0], [78.957298, 254.0], [83.012199, 121.0], [85.027802, 382.0], [87.007103, 75.0], [89.022797, 328.0], [92.191101, 57.0], [95.012398, 55.0], [96.958504, 335.0], [96.968102, 36.0], [97.027397, 42.0], [99.007103, 171.0], [101.022797, 992.0], [101.029503, 41.0], [111.007103, 94.0], [113.022903, 398.0], [113.030899, 19.0], [115.038902, 23.0], [119.033501, 32.0], [121.0196, 16.0], [125.022697, 61.0], [129.017502, 32.0], [131.033401, 307.0], [138.969696, 34.0], [143.033401, 45.0], [149.044098, 76.0], [152.994507, 890.0], [159.0289, 66.0], [161.044205, 355.0], [171.005295, 31.0], [233.066193, 35.0], [234.673401, 17.0], [241.001694, 218.0], [255.231995, 29.0], [277.134094, 27.0], [277.165497, 999.0], [409.05011, 68.0], [409.153687, 96.0], [409.207611, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 85.0167 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_H1_H6:scan:3595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330935", "EXTRACTSCAN": "9396", "SCANS": "9396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ar-9810000000-32f3187ff56ab7e60d74"}, "peaks": [[51.694, 57.0], [52.486, 48.0], [54.075298, 46.0], [55.156399, 48.0], [71.013298, 222.0], [73.306999, 50.0], [73.319397, 60.0], [77.165703, 60.0], [84.008797, 999.0], [87.008102, 58.0], [89.024101, 693.0], [90.429199, 55.0], [101.024101, 419.0], [113.023903, 130.0], [119.034599, 326.0], [143.034393, 71.0], [161.044998, 90.0], [165.492294, 60.0], [173.459305, 208.0], [179.055695, 793.0], [185.629196, 53.0], [198.753204, 49.0], [204.001602, 60.0], [219.338394, 58.0], [221.066193, 268.0], [293.065887, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306872 Kaempferol-3-O-galactoside-6''-rhamnoside-3'''-rha (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060093:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330936", "EXTRACTSCAN": "9397", "SCANS": "9397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0070000900-e41f18fc2c338c900054"}, "peaks": [[257.045105, 27.0], [284.032501, 13.0], [285.040192, 883.0], [286.043304, 71.0], [327.050995, 18.0], [526.017578, 29.0], [526.065918, 16.0], [526.106812, 10.0], [635.161926, 17.0], [721.197327, 39.0], [722.201477, 12.0], [739.207825, 999.0], [740.210815, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,7,8-Trimethyl-2-(.beta.-carboxyethyl)-6-hydroxychroman (delta mass: 264.145 Da; putative annotation: N/A; putative formula: C10H16N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_GG11_01_8446:scan:382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330937", "EXTRACTSCAN": "9398", "SCANS": "9398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-d322779326f7e156084c"}, "peaks": [[124.0522, 15.0], [147.080307, 12.0], [149.0952, 39.0], [151.073898, 11.0], [201.125793, 26.0], [219.136902, 29.0], [245.120193, 11.0], [263.127197, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Corilagin (delta mass: 152.0108 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:7152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330938", "EXTRACTSCAN": "9399", "SCANS": "9399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-2679100000-05303bcdc6abf38df3f9"}, "peaks": [[52.407299, 39.0], [65.043602, 43.0], [66.976097, 36.0], [71.722397, 42.0], [72.013802, 37.0], [86.727303, 41.0], [87.582397, 42.0], [91.912399, 129.0], [125.0242, 115.0], [149.856201, 56.0], [163.039902, 50.0], [169.014206, 256.0], [173.045303, 420.0], [220.367599, 43.0], [234.555298, 50.0], [242.302994, 42.0], [245.008194, 54.0], [249.041595, 46.0], [273.003815, 464.0], [274.007599, 71.0], [275.019897, 279.0], [300.998688, 999.0], [302.002197, 139.0], [305.735901, 48.0], [321.023804, 61.0], [419.024811, 83.0], [426.079987, 47.0], [447.020111, 139.0], [543.970886, 46.0], [768.660583, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 388.1731 Da; putative annotation: N/A; putative formula: C16H16N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:11566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330939", "EXTRACTSCAN": "9400", "SCANS": "9400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-2596000000-51ce7aae6080c492ea63"}, "peaks": [[53.000099, 46.0], [55.622898, 40.0], [57.437302, 42.0], [59.013, 49.0], [59.653702, 42.0], [59.982601, 48.0], [60.917198, 54.0], [69.096703, 51.0], [83.049698, 138.0], [84.955101, 47.0], [92.753799, 53.0], [112.985703, 132.0], [114.958801, 50.0], [119.749702, 51.0], [121.029602, 163.0], [122.644699, 60.0], [129.317795, 59.0], [135.044998, 198.0], [150.702698, 52.0], [152.901398, 56.0], [155.511993, 60.0], [159.872101, 50.0], [162.772705, 55.0], [165.128296, 152.0], [169.013794, 68.0], [183.138901, 219.0], [203.071106, 999.0], [204.075302, 59.0], [205.086594, 477.0], [210.592102, 64.0], [227.128693, 418.0], [229.995499, 62.0], [242.184402, 54.0], [252.915604, 54.0], [265.106812, 54.0], [277.195892, 51.0], [325.107788, 640.0], [326.111511, 169.0], [327.123901, 585.0], [328.125092, 77.0], [346.432587, 63.0], [389.502991, 58.0], [406.348389, 60.0], [510.427094, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 295.2263 Da; putative annotation: N/A; putative formula: C16H29N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330940", "EXTRACTSCAN": "9401", "SCANS": "9401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9601000000-56667237f1acafee1e6b"}, "peaks": [[50.884201, 92.0], [56.411201, 90.0], [57.0336, 92.0], [58.024399, 80.0], [58.750401, 87.0], [59.012798, 999.0], [68.994698, 123.0], [71.012901, 524.0], [72.991898, 231.0], [73.028397, 144.0], [75.007698, 94.0], [83.049103, 126.0], [85.028198, 185.0], [87.007896, 138.0], [89.023499, 811.0], [95.049103, 102.0], [97.028397, 154.0], [99.044197, 221.0], [101.0233, 274.0], [109.028801, 106.0], [109.064796, 91.0], [111.044098, 136.0], [112.984596, 374.0], [113.023399, 338.0], [113.059898, 121.0], [115.0382, 100.0], [118.531403, 78.0], [119.033897, 321.0], [121.065102, 85.0], [123.043404, 100.0], [125.059502, 142.0], [127.039001, 104.0], [139.075699, 118.0], [151.075104, 88.0], [153.091797, 97.0], [179.055405, 115.0], [181.014008, 443.0], [220.652206, 197.0], [338.243805, 445.0], [363.652313, 86.0], [384.213715, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 344.1313 Da; putative annotation: N/A; putative formula: C25H16N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:4544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330941", "EXTRACTSCAN": "9402", "SCANS": "9402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0012-0901000000-42fd79d07b09d8ba54e2"}, "peaks": [[67.536499, 13.0], [69.786301, 12.0], [71.013397, 20.0], [123.008698, 335.0], [131.729904, 14.0], [137.038895, 14.0], [138.032196, 808.0], [153.055801, 198.0], [155.713699, 16.0], [166.998596, 150.0], [181.070999, 17.0], [182.022202, 662.0], [193.666504, 14.0], [197.045502, 999.0], [326.105591, 15.0], [359.098206, 417.0], [370.723511, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lasalocid (delta mass: 57.9591 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool3_20230523054253:scan:6119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330942", "EXTRACTSCAN": "9403", "SCANS": "9403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0390040000-682f85468b85f6d35979"}, "peaks": [[96.097099, 46.0], [99.080498, 70.0], [104.435303, 45.0], [117.875397, 42.0], [121.065002, 119.0], [173.096207, 133.0], [191.1073, 178.0], [211.879196, 44.0], [224.963898, 71.0], [224.985901, 78.0], [235.097595, 999.0], [236.101807, 86.0], [305.036713, 43.0], [589.373901, 520.0], [590.377197, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 634.345 Da; putative annotation: N/A; putative formula: C30H42N12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:2848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330943", "EXTRACTSCAN": "9404", "SCANS": "9404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900003000-1715c3d844282cb518f0"}, "peaks": [[52.479599, 64.0], [59.012199, 182.0], [59.036999, 50.0], [63.771, 54.0], [71.012299, 153.0], [73.028099, 56.0], [75.007103, 307.0], [85.028099, 449.0], [95.012199, 185.0], [99.007202, 192.0], [99.632301, 71.0], [101.714104, 62.0], [103.569504, 69.0], [112.984497, 365.0], [113.023003, 999.0], [117.017799, 136.0], [127.852402, 70.0], [157.013596, 95.0], [161.920898, 61.0], [163.075104, 473.0], [175.024307, 208.0], [281.082794, 69.0], [429.377014, 114.0], [539.357178, 78.0], [605.405212, 700.0], [673.394897, 212.0], [738.993286, 85.0], [781.507324, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Daidzein - 40.0 eV (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC5_1:scan:709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330944", "EXTRACTSCAN": "9405", "SCANS": "9405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1391000000-9a5afa75a4c408ec036a"}, "peaks": [[65.003304, 18.0], [89.040398, 15.0], [91.0196, 166.0], [91.976601, 12.0], [117.036003, 15.0], [132.022903, 143.0], [133.030701, 85.0], [135.010193, 18.0], [167.050995, 12.0], [169.066803, 18.0], [180.058701, 39.0], [195.045898, 65.0], [196.054001, 21.0], [197.061798, 11.0], [208.053604, 65.0], [209.061295, 15.0], [223.040894, 94.0], [224.048294, 20.0], [253.050903, 999.0], [333.007599, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 16.0196 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085506:UDN_BG_A_C_Mayo042_pool_L_165_NEG_20Mar17_Lola-WCSH7906:scan:291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330945", "EXTRACTSCAN": "9406", "SCANS": "9406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0019000000-af7d9e185331656e98da"}, "peaks": [[201.099396, 114.0], [283.162903, 12.0], [294.159485, 294.0], [309.161987, 779.0], [310.953705, 14.0], [325.197113, 106.0], [327.178314, 999.0], [328.280396, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 334.1264 Da; putative annotation: N/A; putative formula: C14H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330946", "EXTRACTSCAN": "9407", "SCANS": "9407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-2900000000-3fc2711d3d743a70e808"}, "peaks": [[53.507198, 29.0], [57.0345, 48.0], [58.480099, 26.0], [59.013802, 97.0], [65.003502, 32.0], [68.795998, 29.0], [68.995697, 55.0], [70.178398, 31.0], [81.034599, 284.0], [83.013901, 99.0], [83.633598, 37.0], [93.034897, 38.0], [95.050201, 39.0], [113.059998, 36.0], [121.0298, 40.0], [123.045303, 724.0], [123.053703, 65.0], [123.483498, 31.0], [125.024696, 106.0], [126.360001, 37.0], [151.003693, 41.0], [167.035004, 999.0], [167.048904, 64.0], [174.3871, 41.0], [181.050507, 214.0], [191.035507, 206.0], [209.046005, 109.0], [456.066986, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 142.0243 Da; putative annotation: N/A; putative formula: C10H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:2571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330947", "EXTRACTSCAN": "9408", "SCANS": "9408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1409600000-b06bc0d0af7ac4b2750b"}, "peaks": [[59.013802, 157.0], [89.0242, 45.0], [101.0233, 16.0], [119.038101, 31.0], [140.005402, 19.0], [141.016403, 308.0], [145.100494, 14.0], [153.069, 25.0], [161.047501, 30.0], [168.027603, 10.0], [179.055695, 72.0], [184.074402, 16.0], [197.129898, 39.0], [222.122192, 24.0], [255.105698, 19.0], [257.049103, 13.0], [266.177795, 33.0], [281.125092, 20.0], [308.129303, 28.0], [341.108093, 999.0], [363.088287, 84.0], [366.169006, 23.0], [368.092712, 15.0], [395.217712, 32.0], [421.11441, 25.0], [421.674591, 16.0], [423.111908, 243.0], [438.208008, 17.0], [439.142487, 42.0], [465.218903, 26.0], [474.246185, 17.0], [482.714203, 35.0], [483.18869, 66.0], [483.208405, 31.0], [483.259491, 330.0], [483.295502, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ascofuranone (delta mass: 67.99 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_GE3_01_8226:scan:616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330948", "EXTRACTSCAN": "9409", "SCANS": "9409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0100900000-1d97a8fdd2a961874ffb"}, "peaks": [[164.053802, 110.0], [197.002808, 68.0], [201.048401, 59.0], [233.458298, 20.0], [333.126587, 69.0], [419.164307, 999.0], [441.157501, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 13.4283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S086:scan:12167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330949", "EXTRACTSCAN": "9410", "SCANS": "9410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003j-0900000000-fa235f84619c7368b2c5"}, "peaks": [[107.0411, 127.0], [108.017502, 384.0], [108.038803, 128.0], [113.022202, 97.0], [134.034393, 143.0], [134.058899, 567.0], [135.046204, 999.0], [146.060501, 443.0], [149.016296, 150.0], [164.046204, 237.0], [175.022202, 163.0], [177.012802, 164.0], [177.056, 488.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:102040\"\" (delta mass: 222.0736 Da; putative annotation: N/A; putative formula: C8H14O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RZM_BESC-13-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run576:scan:1413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330950", "EXTRACTSCAN": "9411", "SCANS": "9411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1910000000-c09e5815533b87d8f908"}, "peaks": [[56.745201, 41.0], [60.3792, 39.0], [63.705898, 43.0], [64.438904, 40.0], [79.826698, 49.0], [80.084, 45.0], [82.944504, 48.0], [93.034302, 68.0], [108.021797, 90.0], [113.023903, 68.0], [121.029297, 72.0], [123.044899, 257.0], [125.024399, 49.0], [152.011307, 154.0], [155.496994, 63.0], [166.0271, 141.0], [167.034805, 999.0], [181.049103, 61.0], [194.077499, 63.0], [209.044998, 222.0], [281.08371, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_2_Col_Amb_0h_5ul_ddms2:scan:3458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330951", "EXTRACTSCAN": "9412", "SCANS": "9412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9640000000-f4db490a768fcff44011"}, "peaks": [[57.0336, 134.0], [59.012798, 999.0], [59.360199, 59.0], [61.556801, 56.0], [61.9398, 55.0], [71.012802, 527.0], [71.146301, 58.0], [72.699303, 64.0], [72.992203, 67.0], [73.028503, 517.0], [75.007698, 118.0], [80.528603, 59.0], [80.761002, 59.0], [80.958, 62.0], [83.012802, 90.0], [83.024101, 204.0], [84.027496, 57.0], [85.028503, 194.0], [87.007797, 192.0], [87.990097, 64.0], [89.016502, 59.0], [89.023399, 121.0], [91.658897, 66.0], [99.007896, 114.0], [101.023399, 129.0], [108.084297, 61.0], [108.987801, 222.0], [113.023499, 292.0], [129.018295, 107.0], [130.942795, 106.0], [135.200699, 54.0], [145.566406, 61.0], [151.112106, 64.0], [152.977905, 219.0], [161.096497, 266.0], [163.075897, 105.0], [164.872696, 63.0], [172.006302, 61.0], [173.829895, 61.0], [174.921295, 113.0], [178.062607, 74.0], [178.099106, 54.0], [179.107101, 367.0], [187.075302, 66.0], [193.122894, 136.0], [203.107193, 718.0], [206.0215, 117.0], [206.094604, 284.0], [212.157303, 61.0], [221.117996, 606.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 30.0073 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_I_MSMS:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330952", "EXTRACTSCAN": "9413", "SCANS": "9413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0920000000-3960a18eb6b8c3ebf47f"}, "peaks": [[82.029602, 26.0], [126.056702, 10.0], [128.035904, 131.0], [140.010895, 18.0], [141.067703, 392.0], [153.067703, 265.0], [167.046997, 21.0], [169.062805, 11.0], [171.0784, 120.0], [171.114594, 18.0], [185.057693, 999.0], [197.0578, 18.0], [215.011002, 173.0], [215.068298, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 35.9759 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087006:20200209_DOM_IB_SZ_2_neg:scan:79", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330953", "EXTRACTSCAN": "9414", "SCANS": "9414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6934142700-cbf6783e7aee87909865"}, "peaks": [[62.800598, 91.0], [68.007301, 83.0], [70.169998, 74.0], [71.067001, 86.0], [74.391602, 80.0], [75.0952, 73.0], [81.159698, 84.0], [82.630699, 76.0], [82.726196, 76.0], [88.890602, 79.0], [90.329903, 84.0], [114.567703, 84.0], [119.731697, 82.0], [125.742203, 81.0], [128.444702, 90.0], [131.253204, 82.0], [153.605698, 81.0], [161.044098, 198.0], [168.927307, 83.0], [179.054993, 255.0], [182.641098, 93.0], [195.414505, 98.0], [204.752899, 81.0], [212.463303, 87.0], [220.597107, 94.0], [240.844299, 91.0], [266.470093, 89.0], [266.616394, 87.0], [323.095093, 217.0], [341.105194, 340.0], [374.374115, 86.0], [432.082611, 83.0], [441.325195, 89.0], [503.159698, 400.0], [541.626526, 89.0], [564.56897, 82.0], [593.642212, 90.0], [665.214478, 387.0], [701.184326, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 238.1933 Da; putative annotation: N/A; putative formula: C15H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330954", "EXTRACTSCAN": "9415", "SCANS": "9415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07p0-9400100000-af25cb82782d3e0dc63f"}, "peaks": [[55.017601, 97.0], [55.691799, 77.0], [59.012501, 999.0], [59.586102, 77.0], [71.012497, 926.0], [73.028, 284.0], [83.012497, 127.0], [85.028198, 285.0], [86.412697, 77.0], [87.007401, 82.0], [89.023003, 401.0], [95.012398, 82.0], [101.022903, 563.0], [113.022903, 362.0], [119.033699, 154.0], [161.0448, 425.0], [171.351395, 81.0], [190.549301, 85.0], [358.8638, 87.0], [417.253601, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 216.0397 Da; putative annotation: N/A; putative formula: C16H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:2772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330955", "EXTRACTSCAN": "9416", "SCANS": "9416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-ff822136a307db5e2c09"}, "peaks": [[51.587299, 33.0], [58.109402, 31.0], [94.028503, 496.0], [120.0439, 131.0], [122.022102, 33.0], [124.038803, 98.0], [125.052399, 30.0], [133.757004, 31.0], [136.039093, 88.0], [138.054596, 90.0], [166.049194, 163.0], [168.065308, 999.0], [276.50061, 36.0], [316.117615, 145.0], [323.698792, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 149.0493 Da; putative annotation: N/A; putative formula: C7H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330956", "EXTRACTSCAN": "9417", "SCANS": "9417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1901000000-78c33575f3d99f3790fc"}, "peaks": [[59.013599, 58.0], [59.020401, 58.0], [71.016701, 182.0], [85.029099, 20.0], [89.024902, 439.0], [100.042099, 130.0], [101.025902, 22.0], [113.0242, 242.0], [119.033798, 271.0], [130.051697, 123.0], [131.041397, 99.0], [143.036194, 155.0], [145.058701, 52.0], [145.068893, 52.0], [146.044693, 39.0], [147.062103, 131.0], [148.0439, 999.0], [148.062607, 211.0], [149.050903, 660.0], [161.044693, 137.0], [179.055695, 232.0], [310.128296, 38.0], [341.111786, 579.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 45.9493 Da; putative annotation: N/A; putative formula: H-2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:731_SPC-GM_n:scan:5238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330957", "EXTRACTSCAN": "9418", "SCANS": "9418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fxx-0091030000-2e2963e0f4015cba5b9f"}, "peaks": [[104.559898, 56.0], [108.937897, 56.0], [197.623306, 73.0], [237.221405, 316.0], [251.238403, 166.0], [262.633209, 60.0], [263.238403, 245.0], [268.2659, 352.0], [269.249207, 202.0], [271.210114, 330.0], [294.279999, 999.0], [305.030304, 130.0], [305.066803, 116.0], [310.276489, 194.0], [406.586914, 54.0], [502.498108, 113.0], [518.495728, 106.0], [520.509888, 221.0], [550.521912, 740.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 338.1723 Da; putative annotation: N/A; putative formula: C12H27N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-2-E039_IR002_311:scan:1505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330958", "EXTRACTSCAN": "9419", "SCANS": "9419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9400000000-e94457da2c445b33d3ec"}, "peaks": [[55.0172, 38.0], [57.033001, 23.0], [57.973999, 18.0], [58.004299, 34.0], [59.012199, 999.0], [69.032799, 18.0], [69.0774, 17.0], [71.012199, 595.0], [73.027901, 296.0], [83.012299, 83.0], [85.027702, 290.0], [87.007103, 186.0], [87.043503, 38.0], [89.022697, 199.0], [95.011902, 26.0], [99.007202, 28.0], [101.022697, 505.0], [103.038399, 89.0], [113.022903, 117.0], [115.0383, 105.0], [119.033302, 28.0], [119.733902, 19.0], [127.0383, 27.0], [131.033493, 112.0], [143.0336, 87.0], [163.059692, 213.0], [205.070496, 37.0], [247.080505, 27.0], [313.166504, 42.0], [374.446808, 20.0], [392.7659, 21.0], [459.224304, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 226.0479 Da; putative annotation: N/A; putative formula: C10H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330959", "EXTRACTSCAN": "9420", "SCANS": "9420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-4900000000-84e0d2e8a2ece833fa7f"}, "peaks": [[55.017502, 11.0], [58.0047, 18.0], [59.012501, 466.0], [71.012398, 234.0], [72.991798, 22.0], [83.012299, 15.0], [85.028099, 39.0], [87.007401, 14.0], [89.023003, 430.0], [95.012604, 22.0], [101.023003, 226.0], [109.028198, 12.0], [113.023003, 139.0], [119.0336, 183.0], [123.0438, 574.0], [131.033295, 11.0], [135.043793, 383.0], [151.0392, 11.0], [153.019394, 27.0], [153.054504, 999.0], [195.029404, 31.0], [255.050598, 12.0], [315.108307, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 106.0176 Da; putative annotation: N/A; putative formula: C3H7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:13230_NEG:scan:3003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330960", "EXTRACTSCAN": "9421", "SCANS": "9421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06s9-0940000000-498ab3c8e7ec2a775a43"}, "peaks": [[80.964699, 77.0], [85.229401, 17.0], [89.605598, 18.0], [93.334396, 18.0], [102.956703, 76.0], [106.040802, 21.0], [107.024803, 38.0], [132.020401, 35.0], [132.990799, 27.0], [133.052002, 836.0], [134.036102, 94.0], [138.122604, 18.0], [142.041, 45.0], [145.051895, 177.0], [154.993195, 23.0], [157.051193, 26.0], [158.036102, 38.0], [159.031296, 999.0], [169.051102, 33.0], [170.988007, 30.0], [171.012604, 140.0], [171.076706, 37.0], [174.999496, 22.0], [185.046906, 300.0], [186.042206, 614.0], [196.064194, 26.0], [201.079605, 26.0], [212.058105, 970.0], [238.998001, 33.0], [239.070496, 614.0], [239.094894, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 372.0478 Da; putative annotation: N/A; putative formula: C12H23O5P3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330961", "EXTRACTSCAN": "9422", "SCANS": "9422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9807200000-dda73a53d133a124bd57"}, "peaks": [[71.012398, 192.0], [71.049004, 20.0], [72.970001, 18.0], [73.028198, 27.0], [79.854103, 19.0], [87.007301, 197.0], [89.023003, 392.0], [90.186897, 19.0], [99.0438, 244.0], [101.023003, 239.0], [113.023003, 132.0], [119.0336, 196.0], [125.023201, 79.0], [126.6567, 24.0], [128.034195, 34.0], [131.0336, 39.0], [143.033295, 51.0], [158.630493, 23.0], [161.044296, 64.0], [161.936203, 22.0], [179.054901, 147.0], [196.347504, 25.0], [341.108704, 999.0], [441.161011, 25.0], [485.150787, 294.0], [629.193176, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 302.2179 Da; putative annotation: N/A; putative formula: C11H26N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330962", "EXTRACTSCAN": "9423", "SCANS": "9423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8907100000-bf42c3ff32719a6ce3f9"}, "peaks": [[71.0121, 213.0], [71.048401, 11.0], [73.027901, 16.0], [82.952499, 36.0], [83.012199, 12.0], [85.027901, 26.0], [85.064201, 21.0], [87.007103, 220.0], [87.043404, 11.0], [89.022797, 467.0], [95.012604, 11.0], [99.043602, 123.0], [101.022797, 253.0], [109.064301, 12.0], [113.022903, 150.0], [113.059303, 116.0], [119.033401, 207.0], [125.023003, 40.0], [131.033493, 33.0], [139.0392, 20.0], [141.090698, 14.0], [143.0336, 63.0], [149.044098, 14.0], [157.013199, 11.0], [161.044296, 53.0], [179.055099, 183.0], [204.102097, 13.0], [341.109009, 999.0], [429.124908, 23.0], [441.162689, 11.0], [485.150513, 58.0], [499.16629, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 390.1524 Da; putative annotation: N/A; putative formula: C17H26O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:1572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330963", "EXTRACTSCAN": "9424", "SCANS": "9424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-9302000000-de4ff90c5b13f2455be0"}, "peaks": [[52.1782, 168.0], [54.3274, 190.0], [57.169998, 156.0], [59.012501, 978.0], [69.677399, 734.0], [69.681198, 356.0], [71.012497, 999.0], [75.656898, 176.0], [85.028099, 372.0], [89.022797, 267.0], [93.302696, 173.0], [96.779198, 456.0], [101.022797, 455.0], [109.5662, 176.0], [113.022598, 210.0], [130.849701, 176.0], [137.810898, 170.0], [160.955093, 181.0], [179.054993, 217.0], [195.182999, 197.0], [290.084686, 174.0], [313.129089, 465.0], [349.923889, 207.0], [389.144196, 364.0], [398.107513, 178.0], [406.587189, 176.0], [437.89679, 207.0], [551.200012, 293.0], [569.20813, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (Z)-9,12,13-Trihydroxyoctadec-15-enoic acid (delta mass: 26.0156 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:21_ALA_ester_V70_F3_phosphite:scan:2939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330964", "EXTRACTSCAN": "9425", "SCANS": "9425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-4739000000-0ce65868015f7976804b"}, "peaks": [[54.2966, 55.0], [61.558498, 60.0], [70.183899, 56.0], [70.962303, 56.0], [72.213203, 63.0], [74.503799, 58.0], [74.629402, 69.0], [97.950203, 59.0], [98.432701, 56.0], [109.315002, 61.0], [139.112595, 172.0], [171.1026, 562.0], [173.4758, 64.0], [183.139206, 121.0], [188.114197, 70.0], [211.133896, 291.0], [211.2892, 60.0], [293.211914, 85.0], [311.223297, 183.0], [329.233795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 11.9996 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0109_1:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330965", "EXTRACTSCAN": "9426", "SCANS": "9426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-6900000000-2e770fcf385bfb36de24"}, "peaks": [[55.6222, 42.0], [59.0126, 372.0], [65.589302, 44.0], [68.997101, 60.0], [71.012703, 466.0], [71.823402, 50.0], [72.991997, 252.0], [73.028297, 113.0], [73.317703, 41.0], [75.007698, 271.0], [83.012604, 52.0], [87.0075, 154.0], [87.334801, 59.0], [89.0233, 77.0], [99.007698, 266.0], [101.023003, 72.0], [103.002296, 47.0], [107.443199, 57.0], [111.007599, 158.0], [112.986702, 53.0], [115.002602, 999.0], [117.018204, 127.0], [117.144997, 50.0], [120.989601, 66.0], [121.385101, 50.0], [124.987198, 84.0], [126.091499, 141.0], [127.002602, 114.0], [129.018204, 206.0], [131.070404, 438.0], [135.8703, 55.0], [142.997299, 226.0], [145.012802, 175.0], [154.997498, 98.0], [175.023697, 206.0], [203.737793, 56.0], [204.033203, 81.0], [204.791, 129.0], [204.989304, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 117.8911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.942000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep3:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330966", "EXTRACTSCAN": "9427", "SCANS": "9427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0890000000-08bca549d7750dc10259"}, "peaks": [[65.161598, 13.0], [121.029404, 70.0], [136.016403, 251.0], [151.0401, 999.0], [180.544495, 11.0], [199.034195, 15.0], [207.129303, 11.0], [212.941101, 18.0], [213.987, 54.0], [214.004807, 10.0], [218.982101, 14.0], [226.920807, 108.0], [226.994003, 38.0], [240.935699, 47.0], [242.951797, 755.0], [243.023804, 51.0], [268.920685, 26.0], [272.032288, 27.0], [286.903809, 16.0], [286.931793, 108.0], [287.015198, 93.0], [287.056, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 27.0102 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "152.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC05_Hilic_neg:scan:7337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330967", "EXTRACTSCAN": "9428", "SCANS": "9428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fai-5900000000-6f48cfac800ca659cc03"}, "peaks": [[65.010002, 199.0], [65.9963, 67.0], [67.029198, 202.0], [81.047096, 999.0], [95.024696, 160.0], [110.0261, 172.0], [111.019096, 173.0], [125.0383, 873.0], [134.042206, 428.0], [152.0401, 912.0], [152.086395, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 482.1797 Da; putative annotation: N/A; putative formula: C24H34O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330968", "EXTRACTSCAN": "9429", "SCANS": "9429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-8921210000-441aeb5ea6cb87e03e3c"}, "peaks": [[55.5331, 83.0], [59.012501, 993.0], [59.9436, 80.0], [64.884697, 81.0], [65.444901, 93.0], [71.012398, 680.0], [80.654297, 93.0], [85.028, 128.0], [89.023003, 999.0], [90.325302, 98.0], [101.023003, 146.0], [112.984703, 104.0], [113.023201, 132.0], [121.655098, 101.0], [131.033707, 240.0], [140.009598, 118.0], [149.044006, 198.0], [151.037903, 106.0], [153.018997, 119.0], [155.033905, 657.0], [156.037994, 207.0], [166.062897, 382.0], [167.033798, 283.0], [179.071701, 114.0], [181.050095, 223.0], [195.065796, 240.0], [206.7164, 102.0], [207.086594, 107.0], [209.081894, 183.0], [235.097595, 230.0], [250.968399, 108.0], [261.111206, 150.0], [267.485596, 105.0], [294.681213, 109.0], [312.081696, 135.0], [313.082794, 137.0], [352.699188, 128.0], [371.151489, 185.0], [402.169891, 289.0], [406.16629, 139.0], [421.187012, 594.0], [553.229187, 454.0], [591.296814, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 164.0467 Da; putative annotation: Methyl 2,4-dihydroxy-3-methylbenzoate; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330969", "EXTRACTSCAN": "9430", "SCANS": "9430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-2900000000-015f2272b12cf919b77b"}, "peaks": [[59.012501, 203.0], [69.642601, 24.0], [71.009201, 25.0], [71.012398, 203.0], [72.991501, 129.0], [73.028, 70.0], [85.027802, 87.0], [87.043404, 53.0], [89.022903, 284.0], [91.797203, 34.0], [91.802299, 61.0], [93.033096, 59.0], [97.218803, 27.0], [100.875298, 26.0], [101.022903, 248.0], [113.023003, 266.0], [119.0336, 75.0], [121.028198, 135.0], [121.892303, 30.0], [122.035896, 73.0], [123.0438, 736.0], [131.0336, 81.0], [135.043594, 103.0], [137.022903, 54.0], [139.038696, 250.0], [149.023193, 999.0], [149.042206, 34.0], [154.025604, 38.0], [161.022903, 51.0], [161.044205, 47.0], [167.033997, 212.0], [179.034393, 89.0], [181.050003, 370.0], [181.086502, 58.0], [193.050003, 53.0], [193.070404, 61.0], [194.0242, 29.0], [197.044296, 73.0], [209.045303, 53.0], [211.060501, 44.0], [221.067093, 81.0], [355.123291, 50.0], [505.150604, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 146.0581 Da; putative annotation: 6-DEOXY-L-GALACTOSE; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_M_Neg_MS2_rep3:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330970", "EXTRACTSCAN": "9431", "SCANS": "9431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-6490000000-2193029d6a9c03ea401e"}, "peaks": [[59.013802, 695.0], [71.013802, 469.0], [72.993103, 113.0], [73.029404, 130.0], [78.959099, 48.0], [80.965103, 157.0], [83.013901, 52.0], [85.029503, 208.0], [87.008698, 169.0], [89.024399, 765.0], [96.960098, 61.0], [97.029503, 45.0], [99.008904, 82.0], [101.024399, 256.0], [109.029602, 58.0], [111.008797, 49.0], [111.045197, 48.0], [112.040497, 44.0], [113.024399, 215.0], [115.0401, 55.0], [117.019402, 62.0], [131.035004, 210.0], [139.0401, 41.0], [140.035294, 150.0], [149.045593, 119.0], [151.040405, 51.0], [158.978607, 40.0], [163.061203, 697.0], [164.9272, 134.0], [190.087708, 50.0], [201.070908, 354.0], [202.074097, 42.0], [202.078796, 936.0], [203.081894, 58.0], [203.086899, 161.0], [207.077805, 85.0], [207.113907, 107.0], [233.093201, 80.0], [251.067001, 48.0], [251.103806, 249.0], [251.140106, 43.0], [259.046112, 49.0], [277.083099, 50.0], [295.048615, 126.0], [295.058807, 74.0], [295.082886, 108.0], [295.093597, 613.0], [295.103699, 999.0], [295.129303, 131.0], [295.22821, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 116.011 Da; putative annotation: L-(?)-Malic acid - 30.0 eV; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C10:scan:68", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330971", "EXTRACTSCAN": "9432", "SCANS": "9432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-5f2914ca50dd47267d8a"}, "peaks": [[57.033901, 16.0], [59.0131, 232.0], [68.995102, 78.0], [69.033897, 57.0], [71.013199, 494.0], [71.049599, 55.0], [72.992599, 10.0], [73.0289, 15.0], [75.008301, 17.0], [85.029099, 25.0], [87.008301, 20.0], [89.024002, 394.0], [97.029198, 27.0], [99.044899, 109.0], [101.0242, 86.0], [112.985603, 169.0], [113.024399, 258.0], [115.003601, 999.0], [115.040001, 513.0], [117.019501, 12.0], [119.034897, 41.0], [131.0345, 18.0], [140.986298, 12.0], [143.034897, 240.0], [145.050598, 27.0], [151.061493, 10.0], [159.029694, 15.0], [161.045898, 15.0], [163.061203, 32.0], [179.056396, 41.0], [181.072006, 10.0], [295.104492, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 314.1726 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:5519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330972", "EXTRACTSCAN": "9433", "SCANS": "9433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0719-9402000000-4c32bf3ec651d416597f"}, "peaks": [[50.117802, 88.0], [54.7864, 76.0], [57.033199, 219.0], [59.012501, 590.0], [71.012398, 363.0], [72.508202, 83.0], [72.991699, 350.0], [73.028, 115.0], [75.007401, 621.0], [85.028099, 999.0], [85.771103, 79.0], [89.023201, 179.0], [95.012398, 175.0], [101.022903, 107.0], [103.002403, 215.0], [113.023003, 938.0], [123.406502, 100.0], [131.0336, 105.0], [133.497192, 98.0], [147.840805, 97.0], [157.011703, 87.0], [172.860504, 95.0], [193.034302, 208.0], [219.357101, 84.0], [325.90921, 105.0], [331.175415, 673.0], [373.672607, 98.0], [462.334991, 100.0], [480.491211, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamylleucine (delta mass: 113.0844 Da; putative annotation: 6-Aminocaproic acid; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:1_b1t1_blank:scan:1604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330973", "EXTRACTSCAN": "9434", "SCANS": "9434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0920000000-7a9cefe2e36e5f9e08aa"}, "peaks": [[82.0289, 14.0], [112.039398, 14.0], [123.0317, 11.0], [127.0504, 77.0], [128.034393, 519.0], [129.102402, 43.0], [130.086395, 999.0], [136.112396, 14.0], [141.102493, 14.0], [143.118301, 17.0], [154.122894, 10.0], [156.065598, 11.0], [169.098007, 13.0], [169.133499, 17.0], [171.149704, 88.0], [179.118103, 21.0], [180.102402, 149.0], [181.134003, 14.0], [197.129105, 300.0], [222.124695, 17.0], [223.108597, 62.0], [240.135193, 134.0], [241.119202, 328.0], [256.201904, 11.0], [284.234894, 22.0], [310.213806, 80.0], [354.20401, 85.0], [372.213898, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 662.3685 Da; putative annotation: (2R,3R,4R,6aR,6bS,8aR,14bR)-2,3,12-trihydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid; putative formula: C36H54O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.425000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_B_Nov_m33:scan:1186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330974", "EXTRACTSCAN": "9435", "SCANS": "9435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9510100010-179214c9f0c394769e16"}, "peaks": [[59.008701, 680.0], [70.927002, 43.0], [71.0084, 999.0], [72.988197, 31.0], [73.024498, 211.0], [78.954903, 136.0], [79.953102, 86.0], [80.961403, 70.0], [83.010101, 112.0], [85.026299, 330.0], [85.9972, 25.0], [87.005997, 274.0], [89.021599, 395.0], [92.023201, 72.0], [95.012199, 38.0], [96.959297, 152.0], [96.968399, 25.0], [97.0289, 20.0], [99.007797, 85.0], [101.023499, 518.0], [101.614197, 18.0], [101.905296, 19.0], [113.023598, 325.0], [114.940498, 17.0], [119.034302, 133.0], [124.0065, 30.0], [128.034607, 32.0], [129.018097, 21.0], [131.034103, 224.0], [135.030502, 239.0], [136.033096, 23.0], [143.033798, 29.0], [152.995804, 19.0], [159.029099, 70.0], [161.0448, 366.0], [177.363907, 18.0], [179.056396, 209.0], [221.066193, 382.0], [263.076904, 72.0], [269.04541, 21.0], [296.616486, 164.0], [297.120605, 64.0], [391.300507, 79.0], [393.316193, 20.0], [455.31601, 401.0], [456.320709, 85.0], [514.283386, 148.0], [515.293884, 26.0], [828.985413, 21.0], [841.425293, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 368.1834 Da; putative annotation: 2-Cyclohexen-1-one, 4-[(1E)-3-(.beta.-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-3,5,5-trimethyl-, (4S)-; putative formula: C19H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:9531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330975", "EXTRACTSCAN": "9436", "SCANS": "9436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0j-9720020000-d6d11f9938a9c3508cc3"}, "peaks": [[57.471298, 27.0], [59.012402, 546.0], [61.9869, 150.0], [66.7948, 27.0], [71.012398, 647.0], [72.991699, 30.0], [73.028198, 200.0], [83.012802, 31.0], [85.028397, 80.0], [89.023003, 999.0], [97.028297, 39.0], [99.007401, 343.0], [101.023003, 374.0], [112.984398, 44.0], [113.023102, 97.0], [119.033997, 36.0], [119.945801, 93.0], [122.006203, 37.0], [125.023399, 206.0], [129.974503, 32.0], [131.034103, 183.0], [138.067307, 47.0], [139.075806, 31.0], [146.960205, 98.0], [149.044403, 326.0], [152.083206, 279.0], [153.091003, 225.0], [164.542007, 37.0], [174.955093, 254.0], [175.958801, 90.0], [176.961502, 58.0], [191.055099, 143.0], [205.122696, 381.0], [233.066299, 140.0], [234.070694, 35.0], [242.9431, 76.0], [243.948395, 63.0], [293.089111, 142.0], [517.22937, 857.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 390.096 Da; putative annotation: Khelloside; putative formula: C19H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1055.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B3:scan:196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330976", "EXTRACTSCAN": "9437", "SCANS": "9437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5911010200-bfbc7df371299914890b"}, "peaks": [[54.5359, 102.0], [59.014, 121.0], [68.098801, 91.0], [69.235298, 95.0], [71.014099, 227.0], [72.993103, 121.0], [73.029602, 421.0], [85.0299, 274.0], [87.009201, 354.0], [89.024803, 325.0], [97.030098, 256.0], [97.113701, 82.0], [101.024803, 624.0], [113.025002, 569.0], [115.004097, 123.0], [117.373299, 106.0], [119.035797, 117.0], [124.926399, 95.0], [125.0243, 198.0], [131.036301, 139.0], [142.051697, 91.0], [143.035706, 182.0], [151.287399, 102.0], [161.046204, 999.0], [163.815598, 97.0], [175.025604, 254.0], [179.056595, 419.0], [221.067398, 247.0], [263.079193, 193.0], [297.356293, 88.0], [323.098602, 156.0], [341.112, 125.0], [383.121613, 353.0], [425.130798, 245.0], [503.160797, 115.0], [545.174683, 286.0], [587.184082, 333.0], [647.20459, 247.0], [707.229187, 480.0], [749.237122, 386.0], [775.906921, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 246.0833 Da; putative annotation: N/A; putative formula: C21H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_posneg:scan:1242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330977", "EXTRACTSCAN": "9438", "SCANS": "9438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5090000000-bba5b927f81a7752761b"}, "peaks": [[55.018299, 24.0], [57.033798, 23.0], [57.034, 35.0], [57.034199, 35.0], [57.034401, 22.0], [71.013, 30.0], [71.013298, 53.0], [71.013603, 70.0], [71.013901, 56.0], [71.014198, 33.0], [72.9925, 23.0], [72.992798, 36.0], [72.993103, 36.0], [72.993401, 22.0], [75.0075, 25.0], [75.007797, 67.0], [75.008102, 154.0], [75.0084, 249.0], [75.008698, 285.0], [75.009003, 199.0], [75.0093, 104.0], [75.009598, 25.0], [85.028297, 24.0], [85.028702, 72.0], [85.029099, 134.0], [85.029404, 194.0], [85.0298, 175.0], [85.030197, 106.0], [85.030602, 43.0], [87.008904, 22.0], [95.013702, 24.0], [95.014099, 27.0], [113.023201, 23.0], [113.023804, 43.0], [113.024399, 63.0], [113.024902, 57.0], [113.025497, 34.0], [203.053894, 24.0], [203.055298, 40.0], [203.056702, 47.0], [203.058105, 34.0], [221.060806, 42.0], [221.062393, 153.0], [221.063904, 455.0], [221.065506, 775.0], [221.067093, 999.0], [221.068604, 773.0], [221.070206, 453.0], [221.071701, 152.0], [221.073303, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 100.0525 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:4740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330978", "EXTRACTSCAN": "9439", "SCANS": "9439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0940000000-16b91c7b6f8138a4a50a"}, "peaks": [[54.8372, 12.0], [80.050598, 19.0], [80.405899, 16.0], [92.062202, 19.0], [96.044701, 17.0], [102.701202, 13.0], [108.0457, 23.0], [120.046303, 16.0], [124.039902, 65.0], [138.056, 224.0], [150.056, 599.0], [158.431702, 17.0], [168.066498, 999.0], [188.498093, 18.0], [217.285095, 17.0], [224.093094, 57.0], [224.129303, 24.0], [238.108398, 65.0], [241.696396, 15.0], [250.107803, 77.0], [268.093109, 31.0], [268.118988, 789.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 232.0407 Da; putative annotation: N/A; putative formula: C9H12O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330979", "EXTRACTSCAN": "9440", "SCANS": "9440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-5791100000-d90a12ea91fba06c121c"}, "peaks": [[52.369202, 14.0], [59.013599, 90.0], [71.013702, 55.0], [72.992996, 21.0], [73.952599, 12.0], [74.995102, 14.0], [75.008797, 101.0], [75.012199, 16.0], [79.957001, 42.0], [85.029404, 187.0], [85.554901, 15.0], [87.008598, 29.0], [89.024002, 18.0], [93.034302, 19.0], [95.013702, 60.0], [96.9599, 44.0], [99.008598, 72.0], [103.0037, 79.0], [113.024399, 635.0], [115.003601, 33.0], [117.019203, 38.0], [126.790901, 18.0], [129.019394, 44.0], [151.076096, 154.0], [157.014206, 24.0], [165.893005, 14.0], [175.0242, 171.0], [193.0354, 27.0], [216.042694, 88.0], [217.003296, 16.0], [231.012695, 16.0], [231.033096, 999.0], [231.066101, 172.0], [231.105606, 45.0], [231.160507, 78.0], [258.224915, 17.0], [327.108887, 200.0], [407.058197, 24.0], [407.100403, 26.0], [407.138092, 29.0], [407.184509, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 35.9791 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_5:scan:4295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330980", "EXTRACTSCAN": "9441", "SCANS": "9441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1970000000-4e525bd9ab8ba11cb347"}, "peaks": [[50.487598, 42.0], [59.012798, 96.0], [71.012703, 58.0], [83.013298, 44.0], [88.039398, 63.0], [95.470398, 47.0], [98.023003, 44.0], [100.039299, 85.0], [102.947701, 55.0], [110.023804, 91.0], [112.003197, 68.0], [112.984802, 106.0], [114.055, 150.0], [119.034401, 64.0], [123.031502, 127.0], [126.055298, 54.0], [130.086197, 77.0], [146.937698, 108.0], [154.991592, 195.0], [156.065903, 79.0], [174.998199, 279.0], [180.030106, 101.0], [196.076996, 96.0], [199.002106, 49.0], [214.085602, 88.0], [222.097794, 999.0], [223.100998, 71.0], [236.996704, 44.0], [238.992203, 79.0], [258.048798, 73.0], [258.076385, 87.0], [258.103912, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 462.2833 Da; putative annotation: N/A; putative formula: C26H43N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330981", "EXTRACTSCAN": "9442", "SCANS": "9442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-5920100000-32caaa2cebb804b66dba"}, "peaks": [[56.533798, 22.0], [58.004601, 35.0], [59.012402, 458.0], [71.012398, 213.0], [72.991798, 66.0], [73.028198, 78.0], [85.027802, 89.0], [89.022903, 297.0], [96.998703, 41.0], [101.023003, 197.0], [103.038696, 321.0], [119.033401, 166.0], [127.038696, 59.0], [145.0495, 104.0], [163.059998, 999.0], [170.270905, 23.0], [179.054993, 138.0], [253.217102, 622.0], [253.854004, 20.0], [415.271393, 193.0], [417.283112, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 810.4385 Da; putative annotation: N/A; putative formula: C47H70O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1139.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3031:scan:258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330982", "EXTRACTSCAN": "9443", "SCANS": "9443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0908008010-767337a796fdec321626"}, "peaks": [[97.034103, 24.0], [99.004898, 32.0], [121.031799, 70.0], [122.374397, 24.0], [135.041702, 20.0], [149.062302, 16.0], [163.073395, 25.0], [165.054901, 441.0], [177.055893, 212.0], [177.912201, 12.0], [178.057999, 50.0], [179.070602, 405.0], [182.270905, 18.0], [189.090103, 27.0], [223.092896, 67.0], [232.029999, 33.0], [275.091614, 22.0], [327.121307, 108.0], [327.174103, 49.0], [329.140808, 865.0], [330.142914, 112.0], [330.352386, 23.0], [331.148407, 15.0], [337.028503, 25.0], [455.3703, 25.0], [585.390381, 18.0], [601.345581, 22.0], [603.391724, 999.0], [604.404297, 160.0], [605.409424, 16.0], [647.415894, 20.0], [697.245117, 18.0], [807.426514, 16.0], [808.414429, 34.0], [809.421021, 59.0], [810.408081, 16.0], [811.423523, 14.0], [819.137817, 14.0], [823.41449, 24.0], [893.259583, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 72.0204 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330983", "EXTRACTSCAN": "9444", "SCANS": "9444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9110000000-f0d89b7ec41fe41b1129"}, "peaks": [[55.331699, 121.0], [55.720501, 120.0], [59.012501, 692.0], [62.9114, 144.0], [65.6091, 134.0], [69.271004, 120.0], [69.274002, 999.0], [71.012497, 541.0], [73.028198, 143.0], [75.007401, 195.0], [78.957703, 202.0], [80.963699, 182.0], [83.012604, 165.0], [83.868202, 127.0], [85.028198, 290.0], [87.007599, 135.0], [89.023399, 247.0], [96.777199, 301.0], [96.782204, 155.0], [101.023003, 431.0], [156.720901, 153.0], [221.047104, 136.0], [221.066101, 544.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 640.5111 Da; putative annotation: N/A; putative formula: C47H64N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330984", "EXTRACTSCAN": "9445", "SCANS": "9445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gcu-3967300200-410d1fb9384cf2c2f58d"}, "peaks": [[71.012398, 146.0], [78.957603, 165.0], [82.5438, 37.0], [84.989403, 45.0], [89.022903, 296.0], [91.934601, 35.0], [92.926697, 64.0], [101.023003, 130.0], [113.0233, 124.0], [115.038696, 43.0], [116.970802, 469.0], [117.866997, 38.0], [119.033501, 156.0], [131.033493, 56.0], [131.874802, 37.0], [141.016098, 252.0], [143.033997, 44.0], [152.994095, 304.0], [161.0448, 71.0], [179.055695, 416.0], [229.864899, 37.0], [241.011093, 57.0], [253.217194, 35.0], [255.233795, 166.0], [256.236511, 45.0], [279.232086, 73.0], [281.247986, 617.0], [282.250397, 76.0], [283.265411, 389.0], [284.269409, 43.0], [303.231903, 254.0], [308.722198, 39.0], [310.281891, 35.0], [322.206512, 37.0], [327.231995, 79.0], [336.281097, 37.0], [337.204315, 134.0], [339.200989, 37.0], [341.108002, 999.0], [342.111206, 43.0], [417.240295, 43.0], [419.257294, 537.0], [420.259796, 39.0], [420.910187, 38.0], [437.265991, 168.0], [496.825714, 36.0], [541.114807, 35.0], [579.109619, 38.0], [747.498474, 345.0], [748.49707, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 430.2565 Da; putative annotation: N/A; putative formula: C22H38O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:11572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330985", "EXTRACTSCAN": "9446", "SCANS": "9446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-6921110000-14c2d22970c78e51a4e2"}, "peaks": [[52.506199, 160.0], [53.161999, 170.0], [54.052101, 149.0], [56.276001, 159.0], [59.0131, 511.0], [60.167, 153.0], [60.351002, 169.0], [65.555099, 158.0], [70.293503, 160.0], [71.013298, 511.0], [89.024101, 999.0], [101.024101, 500.0], [102.030502, 179.0], [104.822601, 182.0], [107.4375, 164.0], [109.9076, 193.0], [112.985603, 189.0], [113.024597, 528.0], [119.886497, 172.0], [131.034805, 606.0], [136.884705, 180.0], [148.830002, 205.0], [149.045502, 530.0], [150.922897, 195.0], [156.276993, 178.0], [181.889603, 206.0], [191.056305, 207.0], [239.151001, 231.0], [256.892609, 191.0], [286.043488, 210.0], [287.044098, 277.0], [295.734985, 180.0], [309.113312, 242.0], [321.512695, 203.0], [334.236603, 256.0], [401.253387, 453.0], [402.25531, 191.0], [516.560303, 222.0], [562.905029, 225.0], [565.363281, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 416.2408 Da; putative annotation: N/A; putative formula: C21H36O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:9887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330986", "EXTRACTSCAN": "9447", "SCANS": "9447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hh9-2901000000-88b4ac0eef80eef9f692"}, "peaks": [[57.033699, 34.0], [59.013, 147.0], [70.874496, 23.0], [71.0131, 555.0], [73.028702, 177.0], [83.013199, 41.0], [85.028999, 178.0], [87.008202, 26.0], [89.023903, 124.0], [91.913902, 29.0], [95.013397, 35.0], [97.029297, 29.0], [99.0084, 78.0], [100.933296, 260.0], [101.024101, 536.0], [101.933197, 29.0], [111.144997, 24.0], [113.0242, 280.0], [113.701698, 25.0], [115.920502, 878.0], [116.920799, 92.0], [116.928398, 43.0], [125.0242, 77.0], [129.019394, 45.0], [130.944, 999.0], [131.034805, 286.0], [131.944199, 103.0], [133.013901, 26.0], [141.341904, 28.0], [143.034805, 56.0], [159.0298, 89.0], [161.045303, 601.0], [161.052002, 25.0], [162.049103, 36.0], [169.014206, 103.0], [189.092102, 29.0], [191.426895, 23.0], [196.389206, 24.0], [294.393494, 26.0], [295.133789, 45.0], [303.472595, 24.0], [303.838196, 26.0], [317.475494, 24.0], [323.680298, 25.0], [355.170288, 24.0], [373.068695, 28.0], [399.239014, 537.0], [400.242493, 99.0], [466.575806, 26.0], [531.282715, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 292.1157 Da; putative annotation: N/A; putative formula: C12H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:5766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330987", "EXTRACTSCAN": "9448", "SCANS": "9448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4900000000-0e88bd9e29e1514826b8"}, "peaks": [[50.199001, 42.0], [53.074402, 46.0], [57.765999, 43.0], [58.985001, 40.0], [59.013, 742.0], [59.622101, 41.0], [62.0891, 44.0], [64.2248, 44.0], [71.0131, 344.0], [73.0289, 147.0], [85.029198, 100.0], [89.023903, 383.0], [97.029297, 53.0], [97.267601, 48.0], [101.024101, 593.0], [101.060501, 999.0], [102.064003, 98.0], [103.039902, 373.0], [108.298401, 51.0], [110.8358, 47.0], [113.024399, 51.0], [114.068398, 45.0], [119.035103, 155.0], [125.024399, 361.0], [127.0401, 50.0], [131.201004, 45.0], [132.463593, 52.0], [134.256302, 47.0], [143.035004, 95.0], [143.952103, 48.0], [145.050797, 66.0], [149.2444, 51.0], [161.082397, 203.0], [163.061203, 417.0], [164.065506, 49.0], [167.531204, 48.0], [178.324493, 54.0], [205.072296, 71.0], [256.241089, 52.0], [307.104401, 114.0], [378.116791, 57.0], [408.850189, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 151.0988 Da; putative annotation: N/A; putative formula: C9H13NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_01:scan:4024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330988", "EXTRACTSCAN": "9449", "SCANS": "9449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-d4aa30f7be9beb19a1a4"}, "peaks": [[59.012199, 86.0], [71.012199, 76.0], [73.027901, 37.0], [89.022903, 114.0], [95.0121, 12.0], [101.022797, 126.0], [113.022797, 63.0], [119.033401, 15.0], [130.068405, 18.0], [131.033295, 13.0], [131.074905, 67.0], [132.058395, 16.0], [132.081497, 33.0], [143.0336, 18.0], [150.071594, 12.0], [150.091599, 999.0], [161.044205, 72.0], [179.054703, 101.0], [221.064697, 15.0], [341.109589, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 379.123 Da; putative annotation: N/A; putative formula: C16H22N5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "572.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330989", "EXTRACTSCAN": "9450", "SCANS": "9450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0773-6913000000-70c864ac3607dea7eae4"}, "peaks": [[52.404099, 106.0], [59.012699, 428.0], [64.8097, 107.0], [71.012703, 200.0], [72.991898, 999.0], [85.028397, 282.0], [89.023201, 350.0], [101.023003, 284.0], [103.002701, 129.0], [113.023499, 607.0], [128.034195, 591.0], [133.013397, 322.0], [179.055603, 160.0], [185.056793, 113.0], [187.088196, 125.0], [188.093002, 280.0], [193.035095, 875.0], [200.023697, 160.0], [221.2677, 195.0], [221.2883, 167.0], [306.218597, 147.0], [337.078094, 529.0], [355.087494, 515.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 43.859 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2041_neg:scan:3400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330990", "EXTRACTSCAN": "9451", "SCANS": "9451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-9f068a8010e9941f6012"}, "peaks": [[65.435898, 11.0], [66.210701, 10.0], [86.024399, 32.0], [87.925102, 130.0], [103.920097, 217.0], [104.927803, 29.0], [105.9356, 25.0], [106.943901, 19.0], [108.045303, 12.0], [119.049797, 13.0], [120.045303, 62.0], [123.946297, 55.0], [127.869797, 17.0], [134.060806, 45.0], [138.019104, 11.0], [146.061005, 35.0], [162.056, 181.0], [163.986496, 11.0], [164.035095, 50.0], [164.071594, 999.0], [174.654694, 12.0], [179.936005, 31.0], [181.112305, 10.0], [208.024094, 20.0], [208.0439, 10.0], [208.061295, 184.0], [208.071899, 11.0], [208.097794, 19.0], [208.107697, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run90:scan:4505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330991", "EXTRACTSCAN": "9452", "SCANS": "9452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-5905000000-b11998388df13e88c118"}, "peaks": [[58.005299, 36.0], [59.0131, 384.0], [71.013298, 243.0], [72.992699, 58.0], [73.029099, 74.0], [74.692902, 20.0], [79.503197, 23.0], [84.224503, 24.0], [85.029198, 118.0], [89.024101, 405.0], [91.759201, 24.0], [101.024399, 328.0], [103.040001, 371.0], [113.025299, 31.0], [119.034698, 175.0], [120.5812, 29.0], [127.039902, 40.0], [145.029205, 149.0], [145.050201, 117.0], [161.045105, 159.0], [163.061203, 999.0], [183.012604, 40.0], [222.916, 27.0], [243.958893, 22.0], [246.891098, 25.0], [265.094299, 27.0], [325.114594, 818.0], [325.183197, 736.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 402.1432 Da; putative annotation: N/A; putative formula: C23H23N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:4862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330992", "EXTRACTSCAN": "9453", "SCANS": "9453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0903000000-90cd7cec40025230d147"}, "peaks": [[73.026299, 15.0], [89.022003, 18.0], [97.026901, 13.0], [101.023598, 61.0], [143.034195, 51.0], [161.044907, 999.0], [179.055405, 299.0], [263.075287, 75.0], [281.087189, 27.0], [341.110687, 573.0], [401.130188, 21.0], [683.237305, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 746.2474 Da; putative annotation: N/A; putative formula: C37H43N6O5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1087.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:4981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330993", "EXTRACTSCAN": "9454", "SCANS": "9454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0905001000-b08345626e3ad5d06093"}, "peaks": [[89.022797, 20.0], [101.020302, 33.0], [143.037094, 42.0], [161.046204, 999.0], [179.054993, 374.0], [263.079498, 88.0], [281.086914, 41.0], [341.110504, 834.0], [342.115692, 11.0], [343.112, 14.0], [401.127289, 31.0], [623.211487, 12.0], [683.237915, 196.0], [684.241089, 37.0], [685.245117, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 85.0155 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:3376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330994", "EXTRACTSCAN": "9455", "SCANS": "9455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pc0-9610000000-c72b482a05180ac2e789"}, "peaks": [[40.016701, 324.0], [58.006901, 93.0], [58.839401, 93.0], [59.012001, 999.0], [59.292999, 93.0], [59.635502, 93.0], [59.753799, 93.0], [83.012497, 216.0], [84.006599, 324.0], [85.578903, 93.0], [89.024399, 108.0], [100.039803, 433.0], [101.0233, 216.0], [102.623001, 93.0], [111.018303, 93.0], [119.034302, 324.0], [127.014297, 93.0], [131.032104, 93.0], [137.017502, 93.0], [141.014099, 93.0], [142.047302, 93.0], [157.026794, 93.0], [176.988693, 93.0], [204.039505, 93.0], [277.081512, 93.0], [278.1633, 93.0], [281.812988, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arg-Phe (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:26_b3t2_blank:scan:585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330995", "EXTRACTSCAN": "9456", "SCANS": "9456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-0639000000-ca07aa6a71799efd5909"}, "peaks": [[54.230499, 16.0], [58.040001, 22.0], [58.1651, 15.0], [86.862602, 17.0], [91.054298, 20.0], [112.057701, 23.0], [113.0709, 26.0], [130.097595, 311.0], [131.081299, 22.0], [142.097702, 54.0], [147.044296, 139.0], [155.092697, 60.0], [164.070908, 284.0], [172.119598, 78.0], [184.363907, 18.0], [187.484406, 16.0], [190.750397, 17.0], [234.1604, 306.0], [278.151093, 250.0], [299.161987, 16.0], [303.10791, 19.0], [303.146515, 319.0], [320.172699, 999.0], [325.119812, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 225.1117 Da; putative annotation: N/A; putative formula: C10H15N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:28:scan:2154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330996", "EXTRACTSCAN": "9457", "SCANS": "9457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930100000-29d38d7036df48bb86a6"}, "peaks": [[80.007896, 11.0], [82.030403, 30.0], [84.0467, 12.0], [89.067497, 13.0], [109.495796, 12.0], [113.073898, 17.0], [116.0728, 304.0], [127.0522, 33.0], [127.088799, 31.0], [128.035995, 999.0], [151.334503, 12.0], [157.133606, 19.0], [165.065002, 24.0], [166.086304, 27.0], [183.112198, 419.0], [206.647705, 15.0], [224.102402, 17.0], [227.103104, 603.0], [245.115295, 89.0], [354.393005, 15.0], [432.971893, 14.0], [442.816193, 14.0], [470.226807, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 196.0579 Da; putative annotation: N/A; putative formula: C6H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F11_682:scan:152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330997", "EXTRACTSCAN": "9458", "SCANS": "9458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6409000000-a43bbc5f651eacf5315f"}, "peaks": [[54.3032, 18.0], [58.568501, 20.0], [59.010399, 28.0], [59.012798, 121.0], [64.014198, 18.0], [71.013, 72.0], [75.008003, 303.0], [85.028702, 56.0], [86.389397, 22.0], [87.008202, 27.0], [89.023697, 110.0], [100.2509, 21.0], [101.024002, 79.0], [127.602303, 20.0], [129.019104, 134.0], [159.029404, 36.0], [177.040695, 36.0], [195.050507, 226.0], [357.058807, 44.0], [357.10379, 999.0], [357.137085, 25.0], [403.545898, 25.0], [493.737305, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 688.3827 Da; putative annotation: N/A; putative formula: C31H56N6O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330998", "EXTRACTSCAN": "9459", "SCANS": "9459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-8906000030-bbb5b107afcb07591dfa"}, "peaks": [[71.012802, 396.0], [72.992104, 314.0], [75.008003, 294.0], [82.266899, 57.0], [85.028503, 479.0], [85.087097, 58.0], [87.007698, 101.0], [87.370499, 49.0], [87.426598, 53.0], [88.1036, 48.0], [88.897797, 56.0], [89.023399, 100.0], [95.013298, 80.0], [99.008202, 143.0], [101.023697, 78.0], [103.002998, 143.0], [113.023804, 999.0], [117.018501, 61.0], [131.033997, 72.0], [143.523102, 52.0], [145.911606, 55.0], [175.024506, 254.0], [193.035202, 661.0], [235.044998, 85.0], [297.302795, 61.0], [303.350891, 200.0], [303.373596, 480.0], [315.300812, 62.0], [351.057404, 936.0], [483.404297, 61.0], [529.446106, 62.0], [604.808777, 74.0], [788.575989, 71.0], [863.407227, 977.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 181.8045 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.913000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098435_n:scan:109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017330999", "EXTRACTSCAN": "9460", "SCANS": "9460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-7819100000-8ad78d0f282fe1204f1c"}, "peaks": [[55.7966, 43.0], [58.555801, 44.0], [59.012299, 145.0], [61.823502, 54.0], [61.986698, 57.0], [71.012199, 229.0], [78.989197, 50.0], [87.007202, 51.0], [89.022797, 205.0], [92.717697, 46.0], [92.926399, 420.0], [94.923599, 154.0], [94.979202, 70.0], [101.022797, 185.0], [102.955299, 176.0], [104.952301, 117.0], [112.9842, 143.0], [113.023102, 396.0], [119.0336, 88.0], [119.945999, 73.0], [143.033707, 79.0], [158.976807, 86.0], [161.044495, 204.0], [179.054993, 183.0], [208.978699, 54.0], [215.031296, 115.0], [254.985901, 63.0], [341.108093, 423.0], [342.112793, 101.0], [377.085602, 999.0], [378.090088, 200.0], [387.705902, 60.0], [397.13559, 61.0], [444.917694, 62.0], [487.166992, 175.0], [523.139709, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 820.4113 Da; putative annotation: N/A; putative formula: C40H70O11P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.467000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:12831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331000", "EXTRACTSCAN": "9461", "SCANS": "9461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9522110000-1c61a1be8ddab2116852"}, "peaks": [[56.5229, 167.0], [57.505501, 186.0], [59.013302, 684.0], [71.013397, 635.0], [78.755699, 196.0], [84.4991, 212.0], [85.503304, 208.0], [87.008797, 253.0], [89.0242, 999.0], [90.222603, 189.0], [91.912697, 378.0], [94.787804, 204.0], [101.024498, 937.0], [113.024803, 439.0], [118.684799, 230.0], [123.4524, 193.0], [127.961502, 211.0], [131.0354, 202.0], [161.045593, 271.0], [179.056107, 280.0], [218.756607, 250.0], [241.739807, 211.0], [266.418488, 214.0], [274.085602, 298.0], [277.217102, 233.0], [324.034912, 250.0], [350.596588, 219.0], [362.389008, 233.0], [389.006989, 222.0], [392.036407, 221.0], [403.092987, 224.0], [427.412811, 228.0], [430.055298, 233.0], [538.403687, 247.0], [549.616394, 263.0], [746.380188, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 14.0149 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098445_n:scan:136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331001", "EXTRACTSCAN": "9462", "SCANS": "9462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7r-9810000000-ea8dd536fce6a23de252"}, "peaks": [[57.033199, 229.0], [59.012402, 579.0], [59.048599, 31.0], [69.033203, 175.0], [71.012299, 181.0], [72.9916, 535.0], [73.028, 145.0], [75.007301, 656.0], [78.957298, 25.0], [80.963501, 25.0], [83.0121, 61.0], [85.028099, 298.0], [87.007202, 93.0], [87.043701, 413.0], [89.023003, 75.0], [94.978798, 29.0], [95.012497, 125.0], [96.958603, 79.0], [99.007301, 100.0], [101.022903, 170.0], [103.001999, 45.0], [105.017601, 27.0], [109.028099, 25.0], [113.023003, 496.0], [115.002098, 29.0], [117.017899, 28.0], [123.043503, 44.0], [127.0383, 27.0], [129.018005, 136.0], [131.033798, 999.0], [135.0439, 29.0], [136.938797, 260.0], [139.001495, 273.0], [145.049103, 30.0], [147.028702, 107.0], [151.002197, 31.0], [151.039307, 28.0], [157.013199, 159.0], [163.038895, 28.0], [164.925995, 26.0], [175.023895, 299.0], [178.998001, 64.0], [179.033905, 27.0], [189.039307, 43.0], [206.944199, 41.0], [206.992203, 39.0], [207.030304, 62.0], [207.049896, 507.0], [207.065704, 34.0], [207.086197, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citric acid (delta mass: 151.0244 Da; putative annotation: N/A; putative formula: C3HN7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:1065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331002", "EXTRACTSCAN": "9463", "SCANS": "9463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-4910000000-62a0c1b7de6bd2f0c98c"}, "peaks": [[51.908001, 69.0], [54.344299, 68.0], [54.452599, 66.0], [59.013199, 109.0], [59.6926, 68.0], [67.9823, 61.0], [73.652397, 72.0], [76.868301, 61.0], [82.387703, 79.0], [85.029198, 104.0], [85.424103, 64.0], [87.0084, 432.0], [89.024002, 254.0], [91.7509, 74.0], [101.0242, 109.0], [110.542702, 74.0], [111.008698, 999.0], [112.012001, 91.0], [115.596703, 70.0], [117.655998, 90.0], [121.791397, 69.0], [122.411797, 90.0], [129.019501, 104.0], [129.546799, 71.0], [133.908401, 72.0], [142.966202, 91.0], [144.859894, 69.0], [165.055695, 79.0], [191.019608, 994.0], [191.035095, 122.0], [192.023193, 147.0], [210.953506, 174.0], [228.538193, 87.0], [235.025101, 79.0], [255.916794, 72.0], [256.704315, 85.0], [294.872589, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 684.1937 Da; putative annotation: N/A; putative formula: C33H32N8O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1349.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B1:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331003", "EXTRACTSCAN": "9464", "SCANS": "9464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4901000000-a0537a22ee49e2fecd5c"}, "peaks": [[57.309799, 33.0], [59.014301, 36.0], [71.014198, 235.0], [72.993202, 41.0], [78.959198, 59.0], [82.565498, 32.0], [85.0299, 155.0], [87.008904, 41.0], [89.024696, 214.0], [94.482803, 39.0], [95.014397, 76.0], [96.960701, 110.0], [100.041702, 41.0], [101.024803, 70.0], [113.024902, 999.0], [113.035004, 65.0], [119.035599, 78.0], [143.0354, 112.0], [161.046097, 592.0], [167.167496, 35.0], [179.056595, 293.0], [249.071304, 39.0], [255.908295, 44.0], [323.099396, 84.0], [341.111603, 229.0], [430.252686, 38.0], [503.162994, 201.0], [665.21698, 213.0], [827.274414, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dexpanthenol (delta mass: 225.1373 Da; putative annotation: N/A; putative formula: C13H15N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_F6_102:scan:479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331004", "EXTRACTSCAN": "9465", "SCANS": "9465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1090000000-03a7c70c4d543936e5c8"}, "peaks": [[71.049797, 100.0], [72.044998, 53.0], [74.060699, 45.0], [99.045097, 17.0], [102.056, 73.0], [204.123993, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 68.0264 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B3_Apple_Apple1:scan:421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331005", "EXTRACTSCAN": "9466", "SCANS": "9466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9630000000-724b326748c09e99897c"}, "peaks": [[57.033798, 105.0], [58.770901, 15.0], [59.013199, 999.0], [64.097, 17.0], [68.322502, 17.0], [69.8535, 16.0], [71.013496, 31.0], [72.992401, 45.0], [81.034302, 40.0], [83.050003, 38.0], [84.0336, 19.0], [85.028801, 268.0], [87.008202, 31.0], [87.044601, 131.0], [88.040398, 503.0], [92.995697, 29.0], [95.050201, 203.0], [97.065903, 164.0], [99.044701, 135.0], [101.0243, 22.0], [111.081596, 101.0], [113.060997, 92.0], [113.097504, 23.0], [121.029198, 40.0], [121.065903, 43.0], [123.045799, 277.0], [124.053902, 23.0], [128.997604, 21.0], [129.103302, 38.0], [139.039902, 35.0], [139.076904, 305.0], [139.086594, 26.0], [139.113098, 42.0], [141.056503, 188.0], [144.942596, 26.0], [157.086594, 306.0], [157.135101, 147.0], [180.991196, 68.0], [183.066605, 94.0], [199.667603, 22.0], [200.858398, 44.0], [200.998901, 204.0], [201.039505, 33.0], [201.077103, 518.0], [201.127304, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:10375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331006", "EXTRACTSCAN": "9467", "SCANS": "9467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0560-0129000000-b5ef69f99302ae0aa583"}, "peaks": [[51.407799, 12.0], [53.5369, 15.0], [60.2915, 14.0], [64.646004, 16.0], [64.859901, 15.0], [101.551201, 16.0], [109.029297, 167.0], [116.374901, 17.0], [121.029404, 38.0], [122.037003, 29.0], [133.300507, 17.0], [137.060593, 43.0], [171.3806, 18.0], [196.016296, 20.0], [200.882599, 18.0], [204.057098, 16.0], [207.102402, 551.0], [207.112198, 27.0], [208.106094, 76.0], [217.211105, 17.0], [243.1008, 42.0], [303.159485, 18.0], [316.032288, 23.0], [329.123505, 12.0], [329.139404, 999.0], [330.142395, 185.0], [330.156708, 16.0], [331.155212, 930.0], [331.174988, 41.0], [351.761597, 24.0], [362.515594, 22.0], [365.136108, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 162.05 Da; putative annotation: N/A; putative formula: C2H6N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:4414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331007", "EXTRACTSCAN": "9468", "SCANS": "9468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dl-0981000000-e4ac4f58511b00932e24"}, "peaks": [[59.012402, 62.0], [71.012398, 49.0], [78.957603, 25.0], [89.022598, 49.0], [96.968201, 23.0], [101.023003, 19.0], [112.038696, 125.0], [113.023102, 37.0], [119.033699, 13.0], [128.033493, 999.0], [128.069595, 215.0], [129.037704, 11.0], [130.085495, 342.0], [145.060593, 29.0], [146.223602, 12.0], [147.922302, 12.0], [151.085999, 15.0], [179.054092, 14.0], [179.117203, 78.0], [197.127808, 254.0], [223.106995, 526.0], [241.117706, 621.0], [242.121597, 21.0], [259.128387, 850.0], [260.134003, 10.0], [301.138489, 202.0], [313.105103, 38.0], [331.150208, 16.0], [346.053589, 18.0], [361.160095, 92.0], [421.179688, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308962 Tetrasaccharides (Hex-Hex-Hex-Hex) (delta mass: 342.1172 Da; putative annotation: N/A; putative formula: C23H19OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331008", "EXTRACTSCAN": "9469", "SCANS": "9469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0612049000-a881d2cbba2db3458f95"}, "peaks": [[101.023201, 83.0], [113.023399, 61.0], [119.034302, 24.0], [143.034393, 33.0], [146.0448, 34.0], [148.745193, 41.0], [148.755997, 53.0], [156.704895, 24.0], [161.043793, 83.0], [173.499207, 23.0], [173.549103, 121.0], [179.054596, 248.0], [221.064697, 182.0], [264.879608, 34.0], [289.089508, 31.0], [302.184113, 31.0], [308.240601, 26.0], [323.097687, 37.0], [341.106201, 74.0], [383.117798, 169.0], [485.149902, 78.0], [494.836914, 33.0], [503.160614, 562.0], [504.15979, 40.0], [651.338989, 36.0], [665.212585, 999.0], [666.218811, 79.0], [740.324524, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of His-Phe (delta mass: 71.9846 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample5_1295_SN_1LNEG:scan:657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331009", "EXTRACTSCAN": "9470", "SCANS": "9470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1912000000-f5e3b5e57fdaf0981888"}, "peaks": [[59.012798, 21.0], [67.028999, 65.0], [72.992203, 26.0], [78.957703, 17.0], [80.036598, 45.0], [80.964203, 14.0], [81.044701, 50.0], [83.023903, 25.0], [85.028801, 16.0], [87.007896, 18.0], [91.054298, 18.0], [93.044998, 23.0], [96.959297, 13.0], [96.9683, 18.0], [108.055603, 651.0], [113.023102, 15.0], [118.040298, 41.0], [118.065498, 26.0], [120.055702, 43.0], [125.059998, 15.0], [135.066696, 92.0], [136.050598, 179.0], [145.086807, 46.0], [147.044205, 131.0], [148.050797, 25.0], [148.076004, 106.0], [153.077301, 999.0], [163.061707, 27.0], [164.045593, 41.0], [164.070908, 564.0], [175.087708, 16.0], [180.040894, 23.0], [181.071899, 16.0], [203.082703, 17.0], [219.638397, 18.0], [219.663193, 20.0], [222.103607, 27.0], [239.130096, 42.0], [240.1147, 67.0], [257.140503, 109.0], [266.093811, 24.0], [267.124786, 30.0], [283.120697, 37.0], [285.134399, 14.0], [301.130615, 665.0], [311.114014, 41.0], [329.088104, 14.0], [329.125702, 69.0], [355.103302, 17.0], [373.111389, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde (delta mass: 370.2075 Da; putative annotation: N/A; putative formula: C14H26N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.415000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_BE10_01_3276:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331010", "EXTRACTSCAN": "9471", "SCANS": "9471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0009000000-4a10ef5a7802c42fe544"}, "peaks": [[175.040695, 13.0], [176.050705, 11.0], [230.095001, 32.0], [369.208099, 999.0], [370.206909, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 20.0059 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_C10_263:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331011", "EXTRACTSCAN": "9472", "SCANS": "9472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-b3f31902d676f828a3ee"}, "peaks": [[55.017899, 24.0], [57.033501, 11.0], [59.012901, 118.0], [68.994904, 30.0], [71.012901, 88.0], [73.028702, 33.0], [83.013298, 19.0], [85.028999, 39.0], [89.024002, 57.0], [91.039497, 90.0], [97.028999, 11.0], [101.017303, 20.0], [101.024002, 397.0], [112.985397, 29.0], [113.0242, 73.0], [122.969704, 13.0], [127.039902, 10.0], [131.034897, 111.0], [143.034698, 41.0], [146.868896, 17.0], [161.045593, 37.0], [163.061005, 999.0], [169.744293, 11.0], [181.071396, 14.0], [182.859695, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 463.4373 Da; putative annotation: N/A; putative formula: C26H53N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331012", "EXTRACTSCAN": "9473", "SCANS": "9473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074l-9410001000-68eb3623bfb740574223"}, "peaks": [[51.576599, 40.0], [59.0098, 51.0], [59.012402, 999.0], [61.9842, 44.0], [61.9869, 682.0], [68.473198, 37.0], [71.012299, 602.0], [72.991402, 49.0], [85.028, 81.0], [89.022797, 559.0], [91.926003, 207.0], [94.995796, 48.0], [96.302597, 47.0], [101.022903, 335.0], [101.532204, 45.0], [104.130402, 43.0], [112.9842, 290.0], [113.022797, 201.0], [119.033798, 104.0], [126.903603, 55.0], [146.960205, 107.0], [165.946304, 94.0], [174.955399, 276.0], [181.1604, 64.0], [189.007706, 59.0], [197.191498, 49.0], [198.184906, 42.0], [218.949493, 112.0], [224.201508, 428.0], [237.222, 76.0], [298.326904, 51.0], [316.589508, 47.0], [480.441589, 234.0], [482.620789, 53.0], [642.496826, 721.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nigericin (delta mass: 724.476 Da; putative annotation: N/A; putative formula: C40H68O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1447.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:3245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331013", "EXTRACTSCAN": "9474", "SCANS": "9474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5710000900-079461ffb335a295f633"}, "peaks": [[73.027496, 26.0], [85.028198, 44.0], [87.043602, 492.0], [96.715797, 25.0], [99.043602, 63.0], [101.059303, 411.0], [109.064003, 32.0], [111.080101, 81.0], [123.079597, 36.0], [125.096298, 32.0], [135.080002, 28.0], [141.090897, 35.0], [151.111694, 52.0], [153.0905, 43.0], [177.127899, 42.0], [202.9534, 30.0], [204.292297, 28.0], [243.299194, 29.0], [267.832214, 28.0], [284.811188, 27.0], [672.70343, 38.0], [723.469177, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 1038.6115 Da; putative annotation: N/A; putative formula: C52H82N10O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1245.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331014", "EXTRACTSCAN": "9475", "SCANS": "9475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-b00942e1c0f1c05d1ee6"}, "peaks": [[87.007301, 84.0], [93.033096, 564.0], [135.043793, 636.0], [137.022995, 999.0], [163.038803, 47.0], [179.033905, 590.0], [207.029099, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 35.8907 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.911000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_QC_07:scan:1140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331015", "EXTRACTSCAN": "9476", "SCANS": "9476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-1900000000-90ffadab8e28ec188d99"}, "peaks": [[59.013401, 66.0], [65.014297, 139.0], [92.024803, 247.0], [126.919601, 387.0], [126.9263, 194.0], [128.903702, 98.0], [135.0298, 999.0], [170.833206, 674.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Unguinol (delta mass: 32.0264 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:2584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331016", "EXTRACTSCAN": "9477", "SCANS": "9477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pi-0194000000-7a4faeb1c086c328b806"}, "peaks": [[64.387703, 11.0], [66.890404, 10.0], [67.847099, 11.0], [75.833099, 12.0], [86.001198, 11.0], [103.512604, 10.0], [105.033203, 31.0], [122.035797, 59.0], [123.0438, 90.0], [149.023193, 47.0], [166.588806, 12.0], [175.039093, 96.0], [175.075394, 25.0], [222.104004, 27.0], [223.0755, 18.0], [225.093002, 14.0], [226.063507, 56.0], [237.128601, 33.0], [239.1091, 21.0], [251.071594, 32.0], [253.123001, 46.0], [257.118195, 112.0], [265.086212, 35.0], [266.094788, 219.0], [266.612213, 13.0], [268.073792, 18.0], [269.081696, 515.0], [279.102203, 33.0], [281.118103, 867.0], [283.09729, 76.0], [295.060699, 32.0], [297.113098, 28.0], [310.084412, 59.0], [316.984589, 40.0], [325.10791, 999.0], [336.991699, 20.0], [357.135712, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 316.2619 Da; putative annotation: N/A; putative formula: C18H36O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331017", "EXTRACTSCAN": "9478", "SCANS": "9478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02bu-9312300000-d7d57bd0d473b525593d"}, "peaks": [[51.935101, 26.0], [54.588501, 26.0], [57.033199, 155.0], [57.993301, 26.0], [59.012501, 240.0], [71.012398, 332.0], [72.483101, 27.0], [72.9916, 182.0], [73.027603, 37.0], [75.007301, 749.0], [75.011398, 26.0], [79.459198, 26.0], [85.028099, 814.0], [85.998901, 41.0], [87.007301, 231.0], [89.022499, 63.0], [95.011803, 102.0], [99.007202, 152.0], [103.0019, 44.0], [112.014503, 75.0], [113.023102, 668.0], [115.001999, 31.0], [117.017403, 49.0], [129.017197, 64.0], [141.126404, 35.0], [157.0121, 96.0], [175.022705, 35.0], [207.148804, 33.0], [211.973999, 29.0], [215.126801, 41.0], [236.227402, 28.0], [269.437714, 31.0], [271.20459, 43.0], [273.368103, 27.0], [279.230804, 44.0], [297.243408, 190.0], [313.236786, 43.0], [315.193604, 93.0], [315.25351, 885.0], [429.27951, 82.0], [473.269714, 40.0], [491.280701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 509.4801 Da; putative annotation: N/A; putative formula: C32H63NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.536000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:6583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331018", "EXTRACTSCAN": "9479", "SCANS": "9479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9520032000-fd6d038f09fbc40318c6"}, "peaks": [[54.808701, 155.0], [59.013802, 999.0], [70.816498, 164.0], [71.013901, 733.0], [89.024498, 917.0], [101.024696, 644.0], [113.024696, 286.0], [113.106201, 174.0], [119.035004, 200.0], [123.322899, 217.0], [168.308807, 183.0], [253.216705, 279.0], [255.230804, 224.0], [287.097809, 225.0], [292.911804, 183.0], [484.931, 193.0], [508.474487, 603.0], [526.487305, 422.0], [622.48291, 186.0], [688.527527, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 244.1316 Da; putative annotation: N/A; putative formula: C13H24S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:11705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331019", "EXTRACTSCAN": "9480", "SCANS": "9480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0970-9600000000-075c665a3af57e7abf8d"}, "peaks": [[50.104301, 44.0], [59.012402, 528.0], [61.9869, 999.0], [62.062099, 54.0], [71.012398, 367.0], [73.028099, 90.0], [78.982697, 52.0], [80.227097, 62.0], [85.567398, 60.0], [89.023003, 724.0], [92.177803, 112.0], [99.007599, 169.0], [101.023003, 244.0], [113.023201, 185.0], [119.0336, 66.0], [119.945702, 554.0], [121.943001, 268.0], [129.974594, 315.0], [131.033493, 106.0], [149.044495, 356.0], [149.334793, 53.0], [172.013794, 62.0], [172.938293, 72.0], [189.929794, 194.0], [218.664597, 58.0], [223.632797, 50.0], [249.977005, 54.0], [257.919495, 106.0], [393.176697, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331020", "EXTRACTSCAN": "9481", "SCANS": "9481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1191130000-9751c8de0f50c4fa2fae"}, "peaks": [[59.012402, 71.0], [61.987, 12.0], [64.130501, 19.0], [71.012398, 23.0], [85.028, 14.0], [89.023102, 11.0], [92.175598, 12.0], [117.033096, 78.0], [173.023605, 51.0], [175.002808, 62.0], [249.054901, 14.0], [269.044586, 25.0], [281.045502, 19.0], [282.053314, 12.0], [283.06131, 58.0], [293.045807, 999.0], [294.0495, 168.0], [311.05661, 108.0], [312.060791, 16.0], [314.043396, 11.0], [323.057404, 17.0], [341.066101, 15.0], [413.088013, 215.0], [414.091705, 48.0], [457.113403, 10.0], [577.156921, 391.0], [578.159302, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stachybotrylactam (delta mass: 385.2486 Da; putative annotation: N/A; putative formula: C21H41NO-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.467000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G9_RG9_01_8507:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331021", "EXTRACTSCAN": "9482", "SCANS": "9482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009000000-987562bb0221aa3c3b21"}, "peaks": [[176.033997, 15.0], [177.042603, 52.0], [209.031998, 18.0], [384.218597, 999.0], [385.222595, 36.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 360.2884 Da; putative annotation: N/A; putative formula: C21H36N4O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_09-02:scan:2196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331022", "EXTRACTSCAN": "9483", "SCANS": "9483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-5900000000-7b4455de507d3bbd4ae2"}, "peaks": [[55.0182, 36.0], [57.033901, 31.0], [59.011799, 21.0], [59.013302, 455.0], [61.987801, 13.0], [71.013397, 317.0], [73.029099, 211.0], [78.151802, 14.0], [79.9571, 15.0], [81.034203, 24.0], [83.013496, 61.0], [85.029198, 213.0], [87.008499, 30.0], [87.0448, 13.0], [89.024101, 63.0], [95.013603, 86.0], [96.959999, 86.0], [97.029297, 42.0], [99.008698, 47.0], [101.0243, 999.0], [101.060501, 13.0], [101.217796, 13.0], [102.027702, 25.0], [112.985703, 118.0], [113.020401, 18.0], [113.024498, 628.0], [113.028603, 13.0], [114.027901, 30.0], [115.040001, 20.0], [129.019302, 23.0], [131.034897, 18.0], [133.050598, 68.0], [135.479004, 14.0], [161.045502, 781.0], [162.048904, 45.0], [162.068695, 55.0], [177.092102, 135.0], [194.286804, 14.0], [202.524399, 15.0], [213.770004, 14.0], [235.082596, 28.0], [239.238403, 58.0], [240.241898, 15.0], [263.652313, 13.0], [282.996185, 15.0], [325.248199, 14.0], [367.342804, 13.0], [475.325897, 26.0], [521.294189, 15.0], [521.326172, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GA1 CollisionEnergy:102040 (delta mass: 46.005 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_MixSA_ABA_JA_OHtirosol_TOP5_1_neg:scan:2460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331023", "EXTRACTSCAN": "9484", "SCANS": "9484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2129000000-a8b2720907c8d597a655"}, "peaks": [[51.776501, 36.0], [51.978802, 37.0], [53.469501, 37.0], [58.002998, 37.0], [78.959099, 76.0], [83.883301, 44.0], [87.303703, 40.0], [91.462303, 42.0], [103.051102, 47.0], [109.796501, 43.0], [145.102402, 94.0], [229.125, 59.0], [241.161194, 64.0], [259.169312, 67.0], [273.11319, 68.0], [303.159698, 73.0], [347.149811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 260.1256 Da; putative annotation: N/A; putative formula: C12H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-NEB24b:scan:6546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331024", "EXTRACTSCAN": "9485", "SCANS": "9485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9403000000-89e601f1aa09b9cbd72d"}, "peaks": [[54.579399, 166.0], [57.9813, 167.0], [59.012299, 820.0], [60.614799, 156.0], [66.876701, 150.0], [71.0121, 419.0], [72.991402, 199.0], [88.095299, 175.0], [89.022598, 201.0], [92.188499, 279.0], [92.193497, 233.0], [96.9589, 195.0], [101.022797, 514.0], [131.070099, 211.0], [145.085297, 228.0], [149.186493, 227.0], [190.397995, 194.0], [197.216293, 211.0], [249.626297, 190.0], [349.151886, 251.0], [349.222992, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 84.0213 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D9_Hand_swab_pre_Tomato:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331025", "EXTRACTSCAN": "9486", "SCANS": "9486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9600000000-97f0f0609c27f6fc5bdb"}, "peaks": [[57.141499, 59.0], [59.013302, 999.0], [64.623001, 64.0], [66.166397, 61.0], [71.0131, 769.0], [72.224297, 63.0], [73.029099, 143.0], [83.050102, 88.0], [85.029602, 286.0], [87.008301, 70.0], [87.045197, 118.0], [89.0243, 855.0], [99.0448, 76.0], [101.0242, 555.0], [103.890503, 73.0], [112.985802, 83.0], [113.024597, 394.0], [114.078102, 67.0], [115.039902, 74.0], [119.034798, 474.0], [119.154404, 69.0], [125.059998, 83.0], [137.024994, 303.0], [137.096497, 106.0], [143.035095, 100.0], [148.956802, 123.0], [176.996094, 76.0], [179.057602, 178.0], [263.384399, 73.0], [278.914886, 128.0], [330.142914, 99.0], [415.192902, 107.0], [415.241089, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 180.0414 Da; putative annotation: N/A; putative formula: C3H9N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:1463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331026", "EXTRACTSCAN": "9487", "SCANS": "9487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9500000000-c640e4caebeec9eee102"}, "peaks": [[59.014999, 609.0], [71.014198, 999.0], [89.023903, 499.0], [101.007896, 177.0], [107.051498, 182.0], [113.023903, 187.0], [128.018204, 149.0], [151.037704, 108.0], [151.054993, 217.0], [170.156494, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 210.0524 Da; putative annotation: N/A; putative formula: C10H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SEN24a:scan:5556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331027", "EXTRACTSCAN": "9488", "SCANS": "9488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n3-6930000000-7c80c9eec0aac6f83c14"}, "peaks": [[57.033001, 68.0], [58.7285, 16.0], [59.012199, 77.0], [71.012299, 70.0], [72.991402, 54.0], [75.007103, 22.0], [78.957603, 70.0], [83.012001, 28.0], [84.020103, 49.0], [85.023804, 12.0], [85.027802, 999.0], [87.007103, 41.0], [87.982498, 17.0], [89.022797, 49.0], [92.190903, 28.0], [96.114403, 17.0], [96.958397, 30.0], [96.968002, 28.0], [101.022697, 28.0], [103.002197, 31.0], [108.0205, 40.0], [109.028, 59.0], [110.049004, 20.0], [111.006798, 87.0], [114.985001, 22.0], [115.001602, 28.0], [121.655098, 17.0], [129.018097, 221.0], [133.013, 38.0], [134.035995, 19.0], [147.028793, 81.0], [147.043793, 38.0], [152.009995, 45.0], [163.497299, 18.0], [165.054398, 852.0], [173.007996, 39.0], [177.091003, 19.0], [184.175705, 21.0], [191.0186, 537.0], [191.033905, 24.0], [193.050293, 68.0], [200.986603, 17.0], [209.011307, 16.0], [209.029205, 705.0], [243.946701, 20.0], [259.737793, 19.0], [277.072296, 23.0], [357.083313, 34.0], [359.085602, 31.0], [401.148193, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 20.0066 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C9:scan:1125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331028", "EXTRACTSCAN": "9489", "SCANS": "9489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-6631390000-6d41fcd39b42bedbaa24"}, "peaks": [[59.012901, 139.0], [59.5215, 111.0], [61.546299, 103.0], [62.2197, 134.0], [73.976303, 120.0], [90.607498, 129.0], [116.216698, 144.0], [117.597397, 119.0], [132.877197, 140.0], [139.192596, 128.0], [177.8694, 136.0], [299.165894, 391.0], [332.967407, 153.0], [461.216492, 432.0], [593.261597, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 104.0483 Da; putative annotation: N/A; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331029", "EXTRACTSCAN": "9490", "SCANS": "9490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-b4605b2caf41e88ddb2a"}, "peaks": [[59.012402, 273.0], [71.012497, 16.0], [89.023201, 84.0], [100.038803, 106.0], [101.023499, 127.0], [103.038902, 999.0], [119.033897, 109.0], [142.049301, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 456.3618 Da; putative annotation: N/A; putative formula: C31H44N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B7_Apple_Apple1:scan:3511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331030", "EXTRACTSCAN": "9491", "SCANS": "9491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kp0-9720010000-31a7e4a77356156827f2"}, "peaks": [[55.977798, 151.0], [59.013, 999.0], [71.013397, 723.0], [85.028603, 196.0], [85.528397, 161.0], [89.024002, 448.0], [90.9123, 201.0], [97.065498, 217.0], [100.590103, 214.0], [101.024101, 290.0], [112.985603, 345.0], [119.0345, 243.0], [125.096901, 406.0], [173.081604, 291.0], [179.057205, 344.0], [185.503296, 190.0], [187.097595, 295.0], [201.114807, 197.0], [232.607697, 180.0], [255.233795, 222.0], [266.909485, 192.0], [301.22229, 266.0], [441.901398, 248.0], [566.862976, 205.0], [585.770874, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 176.0479 Da; putative annotation: N/A; putative formula: C3H8N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F3_Cucumber:scan:1534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331031", "EXTRACTSCAN": "9492", "SCANS": "9492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0249100000-d19ea7d0e0111743d9ea"}, "peaks": [[68.994904, 26.0], [107.013802, 28.0], [112.986198, 52.0], [121.029297, 19.0], [151.003998, 121.0], [161.024994, 34.0], [163.004593, 18.0], [167.035706, 18.0], [178.998795, 84.0], [209.044296, 19.0], [227.033905, 16.0], [243.030304, 43.0], [255.029297, 191.0], [271.023285, 342.0], [272.033295, 22.0], [299.018707, 21.0], [300.026703, 999.0], [301.034912, 438.0], [315.049286, 28.0], [463.086914, 260.0], [477.102692, 17.0], [639.132202, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 46.0571 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:1406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331032", "EXTRACTSCAN": "9493", "SCANS": "9493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9f-3925000000-f9c46860980ff9e9fa57"}, "peaks": [[71.013802, 301.0], [83.013802, 26.0], [85.029404, 84.0], [87.008904, 26.0], [89.024399, 511.0], [93.0345, 62.0], [95.013802, 27.0], [96.960098, 28.0], [101.024399, 268.0], [108.021698, 99.0], [109.029602, 147.0], [113.024498, 212.0], [119.035004, 278.0], [121.029602, 40.0], [131.035004, 47.0], [133.029602, 24.0], [135.045303, 137.0], [137.024506, 104.0], [139.0401, 29.0], [143.035004, 67.0], [146.037399, 167.0], [147.902695, 21.0], [147.912003, 26.0], [147.922104, 40.0], [149.045593, 31.0], [152.011597, 86.0], [153.019394, 75.0], [161.024597, 79.0], [161.045593, 111.0], [161.060806, 46.0], [164.047897, 143.0], [165.056107, 29.0], [173.498901, 21.0], [179.035004, 123.0], [179.056198, 297.0], [179.071396, 332.0], [202.044601, 26.0], [202.078796, 517.0], [202.095795, 86.0], [202.100906, 72.0], [202.107407, 35.0], [207.067001, 26.0], [251.056107, 72.0], [281.066803, 32.0], [341.088989, 78.0], [341.109009, 999.0], [341.160187, 76.0], [387.093811, 206.0], [387.13031, 266.0], [387.166107, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 517.3196 Da; putative annotation: N/A; putative formula: C26H43N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "874.527000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:2803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331033", "EXTRACTSCAN": "9494", "SCANS": "9494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-b91924b7578b550d25ab"}, "peaks": [[65.923599, 34.0], [78.094902, 38.0], [100.396698, 38.0], [106.827301, 39.0], [192.992096, 36.0], [245.155594, 51.0], [313.22049, 113.0], [339.197815, 251.0], [357.208191, 999.0], [429.427399, 50.0], [592.113586, 38.0], [720.309387, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Orientin (delta mass: 162.0559 Da; putative annotation: N/A; putative formula: C5H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331034", "EXTRACTSCAN": "9495", "SCANS": "9495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0019300000-9851677ba5c29a55b69d"}, "peaks": [[285.042908, 30.0], [297.042389, 58.0], [298.048309, 63.0], [299.057587, 38.0], [309.043915, 20.0], [327.05249, 999.0], [357.06311, 316.0], [369.063599, 42.0], [393.064087, 20.0], [447.094788, 362.0], [489.108093, 128.0], [519.117981, 17.0], [609.143677, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 116.0108 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080950:Volunteer2_blood_4h_NEG:scan:642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331035", "EXTRACTSCAN": "9496", "SCANS": "9496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0169000000-83473208e633347364e7"}, "peaks": [[109.917801, 28.0], [109.918701, 28.0], [128.035004, 26.0], [128.036102, 24.0], [143.044403, 23.0], [143.0457, 33.0], [143.046997, 32.0], [148.988907, 28.0], [148.990295, 45.0], [148.991699, 48.0], [148.993103, 36.0], [179.042496, 36.0], [179.044296, 62.0], [179.046204, 72.0], [179.048004, 57.0], [179.049805, 29.0], [197.8741, 33.0], [197.876205, 47.0], [197.878296, 46.0], [197.880402, 31.0], [210.085297, 35.0], [210.087601, 44.0], [210.089905, 39.0], [210.092194, 23.0], [254.0681, 31.0], [254.071198, 101.0], [254.074295, 182.0], [254.077301, 219.0], [254.080399, 183.0], [254.083496, 102.0], [254.086502, 29.0], [272.079193, 125.0], [272.082611, 291.0], [272.085999, 426.0], [272.089386, 433.0], [272.092804, 307.0], [272.096191, 140.0], [272.099609, 29.0], [288.057495, 33.0], [288.061188, 62.0], [288.064911, 77.0], [288.068604, 65.0], [288.072205, 37.0], [306.06369, 186.0], [306.067688, 518.0], [306.071808, 869.0], [306.075806, 999.0], [306.079895, 810.0], [306.083893, 444.0], [306.088013, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 168.1148 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331036", "EXTRACTSCAN": "9497", "SCANS": "9497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9401000000-c537a9353735425da09f"}, "peaks": [[53.8032, 34.0], [54.115501, 28.0], [55.017502, 49.0], [57.033298, 44.0], [58.004601, 53.0], [59.009499, 42.0], [59.012501, 999.0], [69.033096, 32.0], [69.148102, 225.0], [69.152199, 68.0], [71.012497, 979.0], [72.991798, 57.0], [73.028099, 213.0], [83.012398, 122.0], [85.028099, 307.0], [89.023102, 375.0], [95.012398, 62.0], [96.7799, 114.0], [99.007202, 60.0], [101.023003, 618.0], [113.022903, 295.0], [114.120796, 35.0], [119.033203, 118.0], [122.045097, 33.0], [131.033707, 42.0], [133.8685, 40.0], [142.640198, 31.0], [149.095505, 43.0], [159.028702, 70.0], [161.044006, 347.0], [178.357697, 32.0], [185.116806, 127.0], [191.802902, 35.0], [296.437012, 36.0], [304.058594, 38.0], [347.077087, 63.0], [347.112305, 61.0], [347.171509, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of biliverdin CollisionEnergy:102040 (delta mass: 35.9783 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC13:scan:722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331037", "EXTRACTSCAN": "9498", "SCANS": "9498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2190030000-e7db2e8097cfb7fdac04"}, "peaks": [[51.550701, 33.0], [59.0121, 44.0], [61.408798, 33.0], [80.381302, 42.0], [81.183998, 41.0], [91.905502, 276.0], [93.423103, 46.0], [122.059196, 77.0], [144.867706, 64.0], [156.270294, 38.0], [159.335098, 44.0], [160.063797, 56.0], [213.103394, 175.0], [239.119598, 665.0], [241.134903, 253.0], [285.124512, 999.0], [308.575592, 43.0], [407.235504, 50.0], [475.825287, 41.0], [537.253601, 358.0], [581.236511, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 198.0381 Da; putative annotation: N/A; putative formula: C8H11N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5RZM_BESC-13-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run515:scan:3444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331038", "EXTRACTSCAN": "9499", "SCANS": "9499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-45ca6c6c26e56422298a"}, "peaks": [[56.847198, 13.0], [59.0131, 54.0], [64.319397, 16.0], [66.436699, 20.0], [98.984299, 19.0], [134.037292, 71.0], [137.104294, 63.0], [139.853104, 17.0], [147.132706, 20.0], [149.060898, 97.0], [178.0271, 49.0], [193.050507, 999.0], [229.108093, 74.0], [262.163513, 19.0], [355.104401, 39.0], [391.082001, 118.0], [391.159088, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-6-ethanamine, .alpha.-methyl- (delta mass: 82.1255 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project02_P1_A_bbfdf3fc-24f1-4580-9b7f-359f7a7d5e80_L_009_NEG_29Mar17_Lola-WCSH7906:scan:3659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331039", "EXTRACTSCAN": "9500", "SCANS": "9500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0930000000-5f9b45d88b372d3d2d93"}, "peaks": [[127.100197, 93.0], [128.334305, 49.0], [143.2901, 42.0], [167.019302, 64.0], [167.725403, 71.0], [173.107407, 999.0], [187.328796, 52.0], [193.218704, 143.0], [195.1427, 122.0], [197.340805, 44.0], [211.185898, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331040", "EXTRACTSCAN": "9501", "SCANS": "9501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0569-5900000000-71bc5c3b3da7cae94f0b"}, "peaks": [[51.398701, 62.0], [51.928501, 63.0], [59.013599, 498.0], [79.957703, 933.0], [93.034897, 171.0], [108.022697, 111.0], [109.030403, 380.0], [119.0504, 109.0], [121.0308, 147.0], [129.420197, 85.0], [135.045502, 121.0], [135.055405, 78.0], [137.0616, 833.0], [181.0513, 999.0], [224.008408, 86.0], [249.188904, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Naphthol .beta.-D-glucuronide (delta mass: 86.036 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331041", "EXTRACTSCAN": "9502", "SCANS": "9502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-9430100000-0a6e73ab7d9a63ed8189"}, "peaks": [[57.0331, 126.0], [59.012501, 446.0], [59.1418, 40.0], [59.758999, 39.0], [64.452301, 38.0], [69.158699, 41.0], [71.012398, 291.0], [72.991699, 93.0], [73.028, 62.0], [74.0569, 40.0], [75.007401, 302.0], [84.360199, 47.0], [84.976196, 42.0], [85.028099, 563.0], [86.579102, 48.0], [87.007401, 185.0], [87.172096, 52.0], [89.023102, 125.0], [90.825104, 45.0], [91.016998, 45.0], [91.511597, 49.0], [91.794899, 54.0], [95.012398, 144.0], [95.601501, 42.0], [99.007401, 202.0], [113.023102, 654.0], [115.002701, 73.0], [117.017998, 91.0], [122.036201, 147.0], [129.017395, 49.0], [139.944397, 46.0], [140.917099, 47.0], [148.675598, 44.0], [175.023697, 79.0], [182.821701, 45.0], [187.0755, 90.0], [193.283493, 42.0], [229.0867, 999.0], [229.144806, 136.0], [288.412689, 48.0], [307.596893, 56.0], [405.118408, 279.0], [405.173798, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 194.131 Da; putative annotation: N/A; putative formula: C12H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331042", "EXTRACTSCAN": "9503", "SCANS": "9503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9400000000-fcdbd02520080faecaf5"}, "peaks": [[56.4263, 89.0], [58.5215, 102.0], [59.012402, 939.0], [60.730801, 99.0], [71.012398, 415.0], [72.9916, 849.0], [73.028099, 293.0], [73.140198, 117.0], [74.262001, 106.0], [75.007103, 124.0], [85.028099, 752.0], [89.022903, 333.0], [90.204399, 108.0], [95.012199, 224.0], [95.233803, 110.0], [96.072502, 107.0], [101.022903, 234.0], [103.001999, 306.0], [113.022797, 999.0], [133.378693, 149.0], [138.020294, 117.0], [150.156006, 128.0], [160.438705, 141.0], [193.034393, 325.0], [214.0681, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 159.0689 Da; putative annotation: N/A; putative formula: C3H9N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089414:DOM_Interlab_LC-MS_Lab32_neg_MS2_A15M_rep2:scan:288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331043", "EXTRACTSCAN": "9504", "SCANS": "9504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2920000000-d6145149ecbd77970a02"}, "peaks": [[55.018799, 65.0], [58.029701, 43.0], [59.013699, 362.0], [71.013702, 85.0], [72.992996, 18.0], [73.029404, 21.0], [82.029701, 29.0], [83.013702, 65.0], [85.029404, 101.0], [86.024597, 29.0], [87.008598, 32.0], [89.0243, 68.0], [96.045502, 25.0], [96.959999, 34.0], [98.024696, 18.0], [99.008797, 23.0], [100.040298, 982.0], [101.0243, 184.0], [110.024696, 24.0], [112.040298, 999.0], [113.024399, 33.0], [116.928596, 22.0], [119.034897, 93.0], [124.040298, 56.0], [126.056, 23.0], [128.035294, 280.0], [138.056198, 29.0], [142.050995, 81.0], [146.045898, 19.0], [154.050995, 95.0], [160.061707, 22.0], [166.051102, 19.0], [177.076904, 93.0], [184.0616, 19.0], [186.0923, 21.0], [202.072205, 708.0], [204.103104, 35.0], [230.082108, 31.0], [230.118607, 49.0], [248.093094, 25.0], [248.129303, 38.0], [262.09259, 22.0], [274.071594, 18.0], [274.108612, 38.0], [292.119507, 48.0], [318.099609, 26.0], [336.073792, 31.0], [336.110413, 83.0], [336.126007, 27.0], [338.14621, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 324.1052 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331044", "EXTRACTSCAN": "9505", "SCANS": "9505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-e60751039ca78d9fc87f"}, "peaks": [[87.008301, 51.0], [101.025398, 55.0], [121.031197, 101.0], [123.004204, 12.0], [125.023804, 49.0], [137.021301, 19.0], [138.031494, 128.0], [153.048706, 54.0], [153.057205, 342.0], [166.025604, 56.0], [166.997696, 105.0], [181.011902, 29.0], [182.022797, 227.0], [183.035599, 52.0], [196.045502, 69.0], [196.432205, 30.0], [197.045807, 999.0], [197.069305, 92.0], [211.064804, 158.0], [239.052994, 327.0], [239.065002, 50.0], [240.055801, 34.0], [277.103699, 36.0], [299.074707, 159.0], [326.067688, 59.0], [341.0849, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 113.0832 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331045", "EXTRACTSCAN": "9506", "SCANS": "9506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000w-0900000000-67b228c4680724515df8"}, "peaks": [[116.050003, 36.0], [128.053207, 344.0], [130.086502, 652.0], [131.038193, 193.0], [137.102798, 158.0], [144.045593, 747.0], [146.060196, 999.0], [147.062195, 82.0], [170.053406, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 199.047 Da; putative annotation: N/A; putative formula: C2H10N5O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_15:scan:7218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331046", "EXTRACTSCAN": "9507", "SCANS": "9507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-6429000000-ad5e2c97205fc72ef4ff"}, "peaks": [[78.958099, 614.0], [96.968697, 182.0], [134.046402, 378.0], [138.979401, 37.0], [150.979507, 25.0], [160.961502, 11.0], [178.9599, 22.0], [192.990402, 67.0], [202.972504, 12.0], [204.975601, 11.0], [211.001099, 212.0], [214.972397, 33.0], [232.982605, 18.0], [235.995697, 27.0], [254.006699, 16.0], [292.992188, 22.0], [296.017303, 18.0], [346.056091, 999.0], [368.038086, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 336.106 Da; putative annotation: N/A; putative formula: C16H21N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:4713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331047", "EXTRACTSCAN": "9508", "SCANS": "9508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9600000000-33a22bb15d2d50446ba9"}, "peaks": [[51.860298, 19.0], [54.038601, 16.0], [55.017399, 24.0], [56.354301, 18.0], [58.004501, 28.0], [59.012199, 999.0], [64.051102, 18.0], [66.758797, 19.0], [71.012199, 931.0], [73.027901, 274.0], [83.048698, 35.0], [85.028, 197.0], [89.022797, 852.0], [89.739197, 21.0], [93.027496, 36.0], [93.033096, 534.0], [99.0065, 36.0], [99.043602, 25.0], [101.023003, 700.0], [111.043701, 317.0], [113.022903, 237.0], [131.033707, 275.0], [137.022598, 170.0], [143.033707, 35.0], [149.044296, 268.0], [155.033798, 148.0], [173.044495, 723.0], [191.055603, 85.0], [305.922302, 22.0], [445.464508, 25.0], [477.146912, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 244.1095 Da; putative annotation: N/A; putative formula: C15H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331048", "EXTRACTSCAN": "9509", "SCANS": "9509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05p9-3910000000-a53a608729c9effc6a34"}, "peaks": [[57.033001, 60.0], [59.012402, 575.0], [71.012299, 358.0], [72.991501, 82.0], [74.023201, 78.0], [85.027901, 85.0], [89.023003, 764.0], [91.7967, 65.0], [91.801697, 152.0], [95.012398, 54.0], [96.958504, 103.0], [96.968102, 104.0], [101.023102, 361.0], [113.022903, 288.0], [116.070198, 66.0], [119.0336, 219.0], [121.028397, 94.0], [123.0439, 80.0], [125.095802, 650.0], [125.999603, 57.0], [127.050003, 90.0], [128.034103, 287.0], [130.085999, 71.0], [134.3246, 58.0], [135.043793, 164.0], [138.030899, 78.0], [149.023102, 96.0], [150.031296, 299.0], [151.038193, 60.0], [153.054993, 80.0], [158.036194, 75.0], [161.023407, 96.0], [161.044601, 62.0], [164.047104, 55.0], [165.054398, 999.0], [173.059097, 61.0], [179.034302, 66.0], [187.096298, 845.0], [193.049606, 164.0], [195.065399, 599.0], [197.044907, 180.0], [225.091202, 601.0], [227.105499, 133.0], [243.101593, 260.0], [329.139496, 176.0], [405.155396, 379.0], [408.787415, 69.0], [423.167999, 75.0], [503.289215, 62.0], [585.241089, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 794.4428 Da; putative annotation: N/A; putative formula: C46H66O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.468000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331049", "EXTRACTSCAN": "9510", "SCANS": "9510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-6901000000-e4c8fdfce49db3535b49"}, "peaks": [[68.720596, 35.0], [71.012398, 382.0], [72.9916, 349.0], [73.028099, 49.0], [74.472603, 35.0], [75.007202, 346.0], [75.098099, 39.0], [78.913803, 29.0], [85.028099, 481.0], [87.007202, 158.0], [89.023003, 185.0], [91.800499, 69.0], [95.012398, 115.0], [99.007401, 339.0], [101.022598, 83.0], [103.002098, 149.0], [109.027603, 39.0], [113.023003, 999.0], [115.002403, 64.0], [117.017502, 77.0], [129.017899, 53.0], [131.033798, 92.0], [133.028397, 46.0], [134.036194, 43.0], [135.043793, 391.0], [139.994095, 41.0], [141.018494, 41.0], [147.028, 33.0], [151.038696, 44.0], [157.013199, 127.0], [161.0233, 328.0], [175.023605, 210.0], [179.033905, 171.0], [193.034393, 462.0], [193.050507, 42.0], [197.044907, 94.0], [229.426498, 39.0], [229.676498, 35.0], [235.045593, 80.0], [255.065994, 50.0], [281.04541, 63.0], [285.03891, 49.0], [351.056213, 661.0], [631.383179, 44.0], [670.065491, 51.0], [736.924316, 70.0], [789.407776, 48.0], [807.413513, 196.0], [919.424194, 52.0], [969.478516, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 252.063 Da; putative annotation: N/A; putative formula: C12H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331050", "EXTRACTSCAN": "9511", "SCANS": "9511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0900000000-da762492cb0c2b1b6ddc"}, "peaks": [[88.986603, 28.0], [89.023003, 12.0], [105.033096, 10.0], [109.028297, 11.0], [121.028198, 25.0], [122.036003, 16.0], [123.0439, 999.0], [137.023697, 14.0], [149.023407, 22.0], [151.038895, 583.0], [195.029099, 104.0], [211.060196, 36.0], [241.087006, 11.0], [243.065903, 28.0], [259.097107, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 482.1066 Da; putative annotation: N/A; putative formula: C24H23N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331051", "EXTRACTSCAN": "9512", "SCANS": "9512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-e1ce04c59f314079c462"}, "peaks": [[72.991501, 11.0], [91.798203, 10.0], [109.028198, 61.0], [121.027802, 10.0], [133.028397, 28.0], [134.036102, 15.0], [135.044098, 109.0], [137.022903, 31.0], [139.038605, 10.0], [161.023499, 83.0], [175.038895, 20.0], [179.034103, 84.0], [193.049805, 999.0], [194.052399, 34.0], [267.066406, 18.0], [281.082886, 12.0], [283.096985, 15.0], [301.071686, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 312.9977 Da; putative annotation: N/A; putative formula: C5H9N5O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095323:UNIFAL_T_ESIn_035:scan:510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331052", "EXTRACTSCAN": "9513", "SCANS": "9513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0190300000-afffab5bcfaa2dbf47e7"}, "peaks": [[79.957802, 59.0], [80.965202, 15.0], [132.045395, 66.0], [160.841003, 36.0], [162.838501, 33.0], [187.005905, 11.0], [212.001694, 999.0], [213.004303, 95.0], [213.998505, 54.0], [267.957306, 12.0], [283.931305, 11.0], [425.010986, 16.0], [446.992706, 294.0], [447.995392, 57.0], [448.989807, 29.0], [462.962006, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 37.9741 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D41_NEG:scan:1040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331053", "EXTRACTSCAN": "9514", "SCANS": "9514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-3493000000-5aa4eb68e8501f2ed788"}, "peaks": [[54.476601, 79.0], [68.992302, 98.0], [72.191101, 93.0], [87.388603, 83.0], [90.307198, 81.0], [93.034103, 394.0], [110.304703, 87.0], [112.021301, 84.0], [114.191902, 90.0], [125.262802, 84.0], [129.0121, 504.0], [133.028702, 106.0], [192.076401, 110.0], [206.026901, 492.0], [223.053604, 999.0], [225.049301, 175.0], [249.032593, 130.0], [279.250305, 109.0], [286.118286, 331.0], [295.26889, 85.0], [300.785095, 87.0], [305.936707, 104.0], [312.710785, 85.0], [320.106995, 187.0], [364.094604, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 144.0425 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331054", "EXTRACTSCAN": "9515", "SCANS": "9515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9808000000-47335435e85b9fa6bce5"}, "peaks": [[71.012398, 258.0], [71.048798, 21.0], [72.991699, 11.0], [73.028198, 14.0], [83.012497, 14.0], [85.027901, 27.0], [87.007401, 116.0], [89.023003, 479.0], [95.012497, 13.0], [99.043701, 138.0], [101.023003, 263.0], [113.015198, 10.0], [113.023102, 159.0], [119.0336, 184.0], [125.023102, 39.0], [131.033707, 29.0], [143.033798, 65.0], [149.044205, 16.0], [161.044403, 53.0], [179.055206, 174.0], [341.108887, 999.0], [429.124603, 11.0], [485.151306, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 390.1529 Da; putative annotation: N/A; putative formula: C20H27N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:1841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331055", "EXTRACTSCAN": "9516", "SCANS": "9516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9603010000-5fedff1e41216d48029e"}, "peaks": [[57.033199, 47.0], [58.004501, 43.0], [59.012501, 999.0], [67.017601, 48.0], [71.012398, 574.0], [71.423401, 50.0], [72.9916, 69.0], [73.027901, 127.0], [81.033203, 55.0], [83.012299, 38.0], [85.028198, 314.0], [89.022903, 124.0], [93.033096, 52.0], [95.012398, 154.0], [97.028099, 54.0], [99.007301, 75.0], [101.023003, 296.0], [109.027901, 39.0], [109.064003, 74.0], [111.007004, 65.0], [113.022598, 196.0], [119.033401, 91.0], [120.594299, 38.0], [127.0383, 145.0], [137.022507, 44.0], [139.002701, 168.0], [145.0495, 58.0], [151.075195, 193.0], [155.033203, 75.0], [161.044006, 72.0], [169.085007, 43.0], [171.027603, 47.0], [179.055099, 39.0], [199.023895, 241.0], [208.548798, 40.0], [221.066406, 81.0], [285.058594, 40.0], [313.129303, 325.0], [345.082794, 124.0], [357.117615, 103.0], [387.092712, 53.0], [389.144196, 385.0], [405.100494, 79.0], [408.450287, 43.0], [423.115692, 41.0], [465.122406, 72.0], [537.181274, 41.0], [539.197083, 100.0], [551.201599, 188.0], [569.20752, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 198.0528 Da; putative annotation: N/A; putative formula: C9H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_103LM_SKWA-24-3-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run89:scan:1206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331056", "EXTRACTSCAN": "9517", "SCANS": "9517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1905000000-3676292c783ca251db1b"}, "peaks": [[71.013802, 120.0], [73.029404, 53.0], [83.013802, 18.0], [85.029404, 58.0], [89.0243, 14.0], [95.013802, 12.0], [99.008797, 20.0], [101.024399, 128.0], [106.042503, 36.0], [107.050301, 290.0], [113.024498, 125.0], [123.045197, 24.0], [143.035095, 19.0], [151.0401, 736.0], [151.046906, 10.0], [151.051102, 13.0], [159.029999, 45.0], [161.045593, 378.0], [197.045593, 10.0], [202.078796, 66.0], [202.095795, 13.0], [207.050995, 14.0], [313.092896, 999.0], [313.111786, 14.0], [359.062012, 28.0], [359.098114, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 162.0528 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_36RZM_BESC-351-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run388:scan:272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331057", "EXTRACTSCAN": "9518", "SCANS": "9518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-3944000000-0360e80b4fd66dcf92f1"}, "peaks": [[60.442902, 16.0], [61.334999, 16.0], [66.7313, 17.0], [71.013802, 134.0], [73.029503, 22.0], [74.267097, 15.0], [78.459602, 15.0], [83.4589, 16.0], [85.029503, 39.0], [89.024399, 330.0], [96.960098, 239.0], [97.029701, 38.0], [99.008904, 16.0], [101.024399, 236.0], [113.024498, 186.0], [115.040001, 21.0], [119.035103, 171.0], [126.0196, 44.0], [127.023399, 24.0], [131.035294, 41.0], [133.050995, 34.0], [143.035004, 68.0], [147.898697, 15.0], [147.906906, 35.0], [147.916107, 54.0], [147.925797, 44.0], [147.934601, 32.0], [147.943893, 18.0], [149.045593, 31.0], [159.029999, 229.0], [159.049698, 33.0], [161.045593, 293.0], [173.497299, 25.0], [179.056107, 487.0], [181.072006, 51.0], [194.210999, 19.0], [202.078796, 579.0], [202.095901, 156.0], [202.100693, 68.0], [202.106995, 29.0], [204.388794, 18.0], [205.071793, 34.0], [220.904205, 15.0], [221.066696, 96.0], [235.082397, 61.0], [235.094803, 15.0], [249.047394, 20.0], [295.103912, 28.0], [341.109009, 999.0], [341.130615, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PyroGlu-Trp (delta mass: 315.1228 Da; putative annotation: Glu-Trp; putative formula: C16H17N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331058", "EXTRACTSCAN": "9519", "SCANS": "9519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0719000000-df623449aea141d4f1b8"}, "peaks": [[82.028503, 29.0], [83.048599, 12.0], [85.028, 10.0], [85.039398, 12.0], [109.039398, 48.0], [113.034203, 11.0], [113.070602, 13.0], [116.049301, 25.0], [127.050102, 270.0], [128.034103, 11.0], [130.086197, 12.0], [141.065796, 219.0], [142.065002, 12.0], [153.065598, 20.0], [165.054703, 15.0], [185.056, 190.0], [191.034302, 11.0], [193.048904, 18.0], [203.081802, 14.0], [256.038086, 10.0], [270.125092, 105.0], [271.062012, 34.0], [275.104187, 20.0], [277.071289, 20.0], [314.114899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 192.0241 Da; putative annotation: MUCIC ACID; putative formula: C6H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331059", "EXTRACTSCAN": "9520", "SCANS": "9520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9430000000-4513ee9c74cbb4704ac7"}, "peaks": [[50.651001, 19.0], [55.019001, 98.0], [57.034599, 59.0], [58.006199, 72.0], [59.013901, 872.0], [59.563202, 21.0], [60.373798, 22.0], [71.014, 878.0], [72.993202, 150.0], [73.029503, 111.0], [83.014297, 66.0], [85.029701, 234.0], [87.009102, 80.0], [89.024597, 577.0], [89.038399, 21.0], [95.013901, 40.0], [99.009102, 61.0], [101.024498, 682.0], [101.031799, 35.0], [102.202202, 21.0], [102.686401, 22.0], [111.008797, 24.0], [113.0243, 270.0], [118.051804, 35.0], [119.035004, 241.0], [119.055099, 32.0], [128.982895, 24.0], [129.020203, 31.0], [131.035202, 103.0], [132.401901, 22.0], [138.507004, 21.0], [143.034698, 36.0], [161.045593, 37.0], [221.046204, 999.0], [251.462906, 23.0], [266.066589, 21.0], [281.208893, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 648.2152 Da; putative annotation: STACHYOSE; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_F_NEG:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331060", "EXTRACTSCAN": "9521", "SCANS": "9521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05is-4945030210-9b51dd7b0b19cbd2fe06"}, "peaks": [[59.014099, 155.0], [60.575001, 41.0], [65.635201, 25.0], [71.014, 284.0], [73.029701, 125.0], [78.5812, 28.0], [83.014099, 22.0], [85.0299, 61.0], [85.226601, 23.0], [85.259399, 26.0], [87.009102, 66.0], [89.024696, 394.0], [97.0299, 35.0], [101.024803, 484.0], [102.862, 24.0], [113.024902, 276.0], [119.0354, 227.0], [124.480103, 24.0], [125.025101, 48.0], [131.035797, 141.0], [143.035507, 121.0], [161.046204, 354.0], [179.039093, 16.0], [179.056702, 765.0], [221.067505, 821.0], [263.078796, 238.0], [287.065887, 23.0], [288.055786, 23.0], [305.091492, 32.0], [323.099792, 188.0], [341.109497, 252.0], [365.110901, 33.0], [383.066803, 19.0], [383.120087, 999.0], [383.182495, 40.0], [485.153503, 94.0], [503.163086, 64.0], [517.087524, 27.0], [527.164612, 71.0], [545.174377, 817.0], [545.280884, 27.0], [647.206726, 27.0], [689.216919, 38.0], [707.228088, 626.0], [869.279297, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3.beta.,5.Xi.,8.alpha.,9.beta.,10.alpha.,16.beta.)-16-Hydroxykauran-3-yl .beta.-D-glucopyranoside (delta mass: 192.0648 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.366000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331061", "EXTRACTSCAN": "9522", "SCANS": "9522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8900102000-7cbe678a7c304f79beb2"}, "peaks": [[55.018002, 22.0], [57.033699, 23.0], [59.012901, 783.0], [69.033798, 15.0], [71.013, 887.0], [72.992302, 22.0], [73.028603, 370.0], [75.007896, 20.0], [83.013, 96.0], [85.028603, 433.0], [87.007896, 38.0], [89.023598, 351.0], [95.012901, 69.0], [97.028503, 45.0], [99.007896, 133.0], [101.023598, 999.0], [103.0392, 162.0], [113.023598, 569.0], [115.039497, 24.0], [119.034203, 200.0], [125.023903, 38.0], [127.039497, 19.0], [129.018799, 20.0], [131.034302, 22.0], [135.029205, 16.0], [143.034302, 75.0], [145.050201, 34.0], [159.029404, 162.0], [161.044998, 818.0], [163.060593, 136.0], [179.055801, 18.0], [216.801605, 20.0], [247.082306, 22.0], [261.349396, 11.0], [303.497589, 13.0], [303.513885, 13.0], [305.250305, 11.0], [307.10379, 12.0], [467.261292, 10.0], [467.301392, 709.0], [613.359985, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 390.0927 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_29NEG:scan:5021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331062", "EXTRACTSCAN": "9523", "SCANS": "9523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900010000-269a1e2c3681e0803f32"}, "peaks": [[71.013901, 74.0], [72.993202, 124.0], [73.029503, 38.0], [83.013802, 13.0], [85.027, 10.0], [85.029602, 149.0], [89.024597, 63.0], [95.014099, 58.0], [99.008904, 17.0], [101.024696, 98.0], [103.003899, 71.0], [113.024696, 416.0], [131.035294, 121.0], [133.014404, 35.0], [157.014603, 37.0], [163.025497, 28.0], [173.475006, 23.0], [174.956604, 18.0], [175.025208, 57.0], [193.035995, 999.0], [327.161407, 47.0], [374.189392, 11.0], [407.1185, 112.0], [503.194397, 59.0], [583.126892, 151.0], [583.298584, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monomethyl phthalate (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E39_NEG:scan:2596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331063", "EXTRACTSCAN": "9524", "SCANS": "9524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-1930000000-431d00603ffdd1d391e0"}, "peaks": [[59.278099, 53.0], [80.436302, 48.0], [84.196899, 56.0], [90.655098, 57.0], [91.017601, 356.0], [100.735298, 48.0], [107.048897, 729.0], [108.020302, 62.0], [119.012299, 147.0], [121.028, 151.0], [123.044098, 107.0], [135.043503, 93.0], [147.007401, 196.0], [149.022995, 121.0], [149.051407, 59.0], [163.002701, 64.0], [164.0103, 179.0], [179.033707, 999.0], [179.106293, 192.0], [192.290207, 57.0], [192.899002, 54.0], [220.816605, 50.0], [222.990097, 71.0], [223.024399, 927.0], [223.059204, 127.0], [223.096603, 134.0], [223.132095, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 18.0501 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_64_Top10_NEG:scan:3578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331064", "EXTRACTSCAN": "9525", "SCANS": "9525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0900000000-c495852eba2d0f05b69b"}, "peaks": [[65.0392, 59.0], [65.039703, 56.0], [69.033699, 54.0], [69.034203, 80.0], [69.034698, 72.0], [81.033203, 60.0], [81.033897, 103.0], [81.034599, 133.0], [81.035301, 102.0], [81.036003, 60.0], [108.019699, 104.0], [108.020699, 181.0], [108.021797, 239.0], [108.022903, 190.0], [108.023903, 112.0], [109.026299, 149.0], [109.027397, 450.0], [109.028503, 770.0], [109.029602, 999.0], [109.030701, 775.0], [109.0317, 454.0], [109.032799, 151.0], [125.021797, 54.0], [125.023201, 94.0], [125.024498, 124.0], [125.025803, 99.0], [125.0271, 58.0], [127.035797, 63.0], [127.037201, 206.0], [127.038597, 383.0], [127.039902, 547.0], [127.041298, 481.0], [127.042603, 294.0], [127.043999, 121.0], [143.034195, 62.0], [143.035797, 64.0], [153.015503, 54.0], [153.017303, 101.0], [153.019104, 146.0], [153.020905, 130.0], [153.022705, 80.0], [166.013702, 49.0], [171.023407, 118.0], [171.025604, 381.0], [171.027695, 698.0], [171.0298, 981.0], [171.031906, 843.0], [171.033997, 511.0], [171.036194, 204.0], [171.0383, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 307.1536 Da; putative annotation: N/A; putative formula: C8H21N9O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SIR24a:scan:6897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331065", "EXTRACTSCAN": "9526", "SCANS": "9526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-5950000000-214b5d3f42e29843db2c"}, "peaks": [[59.012199, 382.0], [61.986801, 84.0], [71.012199, 328.0], [72.991402, 842.0], [75.007004, 141.0], [85.028, 434.0], [89.022903, 189.0], [92.188904, 205.0], [95.011902, 63.0], [96.959, 75.0], [99.007698, 73.0], [101.023102, 280.0], [103.002296, 263.0], [113.022903, 778.0], [130.086105, 67.0], [130.997192, 140.0], [131.033997, 128.0], [134.036194, 146.0], [135.038803, 67.0], [149.059692, 70.0], [158.790207, 63.0], [163.024002, 81.0], [173.060196, 65.0], [174.063507, 66.0], [175.023499, 234.0], [175.0383, 144.0], [176.045502, 89.0], [187.948593, 67.0], [191.069702, 367.0], [192.073502, 220.0], [193.034103, 634.0], [193.049698, 540.0], [194.052902, 534.0], [202.610306, 59.0], [205.033707, 64.0], [207.066193, 194.0], [208.068802, 162.0], [235.060898, 992.0], [236.063904, 999.0], [240.0271, 117.0], [265.071686, 131.0], [266.075104, 141.0], [295.081787, 75.0], [296.085297, 246.0], [296.474792, 74.0], [323.134613, 105.0], [324.138306, 158.0], [356.184387, 61.0], [396.163788, 74.0], [500.187286, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 470.1422 Da; putative annotation: N/A; putative formula: C21H26O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "893.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_34RM_BESC-351-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run874:scan:2090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331066", "EXTRACTSCAN": "9527", "SCANS": "9527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0500910010-d6f7210421696c70bdd7"}, "peaks": [[93.0345, 10.0], [101.024399, 14.0], [109.029503, 40.0], [111.045197, 122.0], [112.048599, 21.0], [113.024399, 22.0], [121.029602, 28.0], [123.045197, 331.0], [124.0485, 71.0], [137.024506, 115.0], [138.027802, 23.0], [155.035004, 304.0], [156.038406, 61.0], [161.045593, 137.0], [162.048996, 23.0], [202.078796, 28.0], [273.098114, 21.0], [285.098114, 92.0], [286.10141, 46.0], [317.087799, 75.0], [318.091309, 35.0], [405.119385, 11.0], [423.129486, 999.0], [424.132904, 952.0], [469.135101, 30.0], [470.138611, 33.0], [517.171692, 22.0], [518.175171, 38.0], [561.161194, 127.0], [562.16449, 244.0], [848.268372, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 114.0706 Da; putative annotation: N/A; putative formula: C5H11N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331067", "EXTRACTSCAN": "9528", "SCANS": "9528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0569-6900100000-76f8602dd2fc037a21f3"}, "peaks": [[59.012901, 612.0], [61.987301, 185.0], [68.9925, 120.0], [71.012703, 489.0], [73.028503, 148.0], [73.490501, 128.0], [79.637001, 152.0], [80.489403, 117.0], [82.156502, 110.0], [83.013, 133.0], [85.028503, 185.0], [89.0233, 999.0], [91.701897, 130.0], [101.0233, 469.0], [113.023201, 544.0], [114.054703, 192.0], [119.033798, 170.0], [128.034195, 895.0], [131.033905, 500.0], [131.070099, 913.0], [149.0448, 373.0], [185.091095, 153.0], [191.055893, 501.0], [221.244095, 296.0], [306.196594, 128.0], [367.224609, 141.0], [455.181488, 629.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 470.1643 Da; putative annotation: N/A; putative formula: C18H30O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331068", "EXTRACTSCAN": "9529", "SCANS": "9529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9844100000-8c0a3e2e64d633e68dc3"}, "peaks": [[53.243, 73.0], [58.104198, 83.0], [59.012901, 324.0], [66.660004, 87.0], [71.012802, 570.0], [74.237099, 87.0], [74.808197, 76.0], [77.501801, 85.0], [85.028397, 220.0], [87.007896, 148.0], [89.023399, 561.0], [91.039001, 101.0], [101.0233, 190.0], [103.509003, 86.0], [113.023499, 724.0], [126.309097, 76.0], [128.034195, 365.0], [131.033905, 672.0], [149.0448, 194.0], [194.310196, 87.0], [223.081604, 999.0], [223.455597, 75.0], [263.076202, 123.0], [337.113708, 362.0], [355.124512, 878.0], [453.402008, 88.0], [487.168304, 232.0], [619.214722, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 142.0999 Da; putative annotation: N/A; putative formula: C8H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331069", "EXTRACTSCAN": "9530", "SCANS": "9530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-4900000000-365a59c5f01ae7a99d51"}, "peaks": [[57.033699, 44.0], [58.028999, 52.0], [59.013, 299.0], [60.974602, 22.0], [71.013199, 165.0], [72.9925, 245.0], [73.0289, 79.0], [75.008102, 54.0], [79.956802, 62.0], [80.964699, 26.0], [85.029099, 486.0], [87.0084, 46.0], [89.024002, 113.0], [90.985603, 303.0], [95.013603, 160.0], [96.959702, 23.0], [99.008598, 120.0], [99.056198, 79.0], [99.081299, 53.0], [101.0242, 105.0], [103.003601, 164.0], [111.081497, 22.0], [113.024399, 999.0], [113.096901, 39.0], [115.003601, 26.0], [116.017502, 61.0], [116.050797, 26.0], [117.019501, 40.0], [124.007202, 38.0], [129.019302, 55.0], [129.074295, 87.0], [131.035004, 122.0], [133.014099, 42.0], [143.046204, 432.0], [145.069199, 24.0], [147.085007, 35.0], [157.014206, 36.0], [159.102707, 940.0], [160.040298, 53.0], [160.106003, 39.0], [163.080002, 65.0], [173.064301, 72.0], [173.081802, 59.0], [175.024902, 161.0], [191.074799, 236.0], [193.035507, 660.0], [207.069702, 66.0], [299.19751, 22.0], [334.132812, 134.0], [335.135498, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 244.0713 Da; putative annotation: N/A; putative formula: C18H12O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:4946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331070", "EXTRACTSCAN": "9531", "SCANS": "9531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5591100000-96055caa1be7f6f3184c"}, "peaks": [[69.034599, 156.0], [71.050201, 311.0], [78.959, 180.0], [92.927902, 10.0], [94.925003, 22.0], [107.050102, 13.0], [121.029503, 131.0], [134.037201, 77.0], [135.046005, 12.0], [147.009003, 46.0], [149.024597, 38.0], [149.097305, 101.0], [169.120804, 18.0], [177.092102, 170.0], [187.001404, 31.0], [221.081894, 999.0], [245.079102, 22.0], [261.073486, 13.0], [285.125305, 49.0], [317.137299, 121.0], [365.100494, 16.0], [465.145508, 140.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 281.1782 Da; putative annotation: N/A; putative formula: C19H23NO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:5855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331071", "EXTRACTSCAN": "9532", "SCANS": "9532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-0950000000-469b773af3c31f626092"}, "peaks": [[55.480801, 14.0], [70.204803, 50.0], [79.570999, 14.0], [88.313499, 14.0], [96.7789, 30.0], [96.9375, 15.0], [118.028801, 19.0], [118.064697, 78.0], [123.034599, 27.0], [123.043701, 592.0], [137.023193, 18.0], [138.030396, 28.0], [149.010696, 19.0], [150.031204, 19.0], [151.038803, 558.0], [152.046494, 63.0], [164.034195, 289.0], [251.097, 21.0], [269.105804, 999.0], [269.128113, 16.0], [392.193787, 16.0], [406.236908, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 72.0205 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331072", "EXTRACTSCAN": "9533", "SCANS": "9533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ha0-9610000000-bd2609b5fd68bc7f5544"}, "peaks": [[53.2192, 115.0], [53.3587, 158.0], [55.042301, 162.0], [56.5755, 116.0], [57.436901, 123.0], [59.0135, 305.0], [61.297199, 150.0], [64.035202, 161.0], [64.527901, 172.0], [71.013603, 369.0], [73.029404, 228.0], [78.997803, 155.0], [83.000298, 150.0], [85.029404, 268.0], [87.008598, 668.0], [92.063698, 222.0], [99.634201, 163.0], [101.024101, 662.0], [113.0243, 467.0], [131.034805, 999.0], [138.562103, 167.0], [147.030701, 149.0], [161.045395, 413.0], [221.065704, 409.0], [221.085098, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 102.0367 Da; putative annotation: N/A; putative formula: C2H6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:1000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331073", "EXTRACTSCAN": "9534", "SCANS": "9534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9510000000-df196f017e707078c33e"}, "peaks": [[51.816299, 14.0], [55.018799, 106.0], [57.034599, 59.0], [58.006199, 69.0], [59.013901, 999.0], [71.009499, 38.0], [71.014, 806.0], [72.993401, 136.0], [73.029701, 168.0], [75.008499, 16.0], [83.014, 80.0], [85.029701, 254.0], [87.008904, 276.0], [87.045197, 26.0], [89.024597, 586.0], [89.061096, 19.0], [91.1558, 19.0], [92.025497, 76.0], [95.014198, 45.0], [99.008797, 45.0], [101.024498, 794.0], [108.651299, 17.0], [108.659302, 18.0], [113.024597, 264.0], [119.035103, 248.0], [126.031403, 43.0], [129.020096, 17.0], [129.037094, 20.0], [131.0354, 38.0], [132.808395, 16.0], [135.031403, 368.0], [143.035507, 52.0], [149.046097, 21.0], [161.0457, 99.0], [177.0354, 91.0], [179.050903, 47.0], [247.709198, 15.0], [251.047806, 207.0], [251.082504, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrogallol - 40.0 eV (delta mass: 44.9932 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegc:scan:2551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331074", "EXTRACTSCAN": "9535", "SCANS": "9535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-8839748551fd5531db6c"}, "peaks": [[67.018501, 46.0], [69.034203, 251.0], [70.037498, 13.0], [79.0187, 47.0], [81.034401, 22.0], [83.013702, 19.0], [85.029404, 13.0], [95.013802, 92.0], [97.029404, 142.0], [107.013802, 17.0], [108.021599, 10.0], [123.008797, 37.0], [124.016502, 96.0], [125.0243, 999.0], [126.027702, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-6-carboxamide, N-hydroxy-1-[(4-methoxyphenyl)methyl]- (delta mass: 162.0681 Da; putative annotation: N/A; putative formula: C10H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P20:scan:13331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331075", "EXTRACTSCAN": "9536", "SCANS": "9536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-c491642ac11100f8bd58"}, "peaks": [[178.602005, 113.0], [276.095215, 865.0], [277.091492, 561.0], [277.091492, 628.0], [277.091492, 888.0], [278.097504, 731.0], [278.097504, 742.0], [278.097504, 999.0], [278.108093, 538.0], [294.927704, 304.0], [323.307495, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 404.1741 Da; putative annotation: N/A; putative formula: C17H24N8O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331076", "EXTRACTSCAN": "9537", "SCANS": "9537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0903000000-7b457c9284663e80137c"}, "peaks": [[73.026199, 21.0], [89.021797, 23.0], [97.025398, 21.0], [101.020599, 75.0], [102.024597, 10.0], [143.030701, 51.0], [144.037506, 12.0], [161.044693, 999.0], [162.046707, 163.0], [163.046494, 116.0], [179.053299, 249.0], [180.055099, 48.0], [181.059799, 43.0], [263.075012, 65.0], [264.078888, 22.0], [265.080109, 21.0], [281.086792, 23.0], [282.091492, 10.0], [341.110199, 338.0], [342.112915, 102.0], [343.111786, 175.0], [403.130615, 10.0], [685.228882, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Succinic semialdehyde (delta mass: 121.0734 Da; putative annotation: N/A; putative formula: C5H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS265:Person19_blood_elder_NEG:scan:394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331077", "EXTRACTSCAN": "9538", "SCANS": "9538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-7a0085e02792f0e204f9"}, "peaks": [[57.033798, 15.0], [57.0341, 62.0], [57.0345, 132.0], [57.034801, 185.0], [57.035099, 183.0], [57.0354, 126.0], [57.035801, 56.0], [57.036098, 11.0], [73.028603, 40.0], [73.028999, 107.0], [73.029503, 176.0], [73.029999, 199.0], [73.030502, 158.0], [73.030899, 84.0], [73.031403, 24.0], [83.0131, 18.0], [83.013603, 32.0], [83.014198, 39.0], [83.014801, 33.0], [83.015404, 19.0], [101.021599, 16.0], [101.0224, 166.0], [101.023201, 487.0], [101.023903, 843.0], [101.024696, 999.0], [101.025497, 835.0], [101.026299, 476.0], [101.027, 158.0], [101.027802, 13.0], [102.031601, 11.0], [102.032402, 13.0], [102.033096, 11.0], [109.911697, 12.0], [109.912598, 13.0], [160.097107, 10.0], [160.098694, 10.0], [197.2229, 11.0], [197.225006, 18.0], [197.227097, 20.0], [197.229202, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 210.0403 Da; putative annotation: N/A; putative formula: C8H2N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331078", "EXTRACTSCAN": "9539", "SCANS": "9539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1910000000-596f95636745c4c6c1a9"}, "peaks": [[59.013, 12.0], [75.008102, 71.0], [78.958397, 44.0], [85.028999, 13.0], [87.008202, 15.0], [96.9692, 204.0], [99.008301, 22.0], [101.024101, 105.0], [110.985001, 116.0], [113.0355, 102.0], [114.019402, 35.0], [129.019104, 70.0], [131.046005, 999.0], [132.029999, 122.0], [132.049301, 52.0], [159.029694, 35.0], [165.040207, 66.0], [173.056503, 22.0], [176.935699, 74.0], [177.040298, 16.0], [185.056305, 20.0], [194.946396, 55.0], [195.050797, 680.0], [196.054199, 52.0], [203.067307, 276.0], [204.050995, 21.0], [204.070602, 21.0], [245.077499, 19.0], [293.098907, 75.0], [294.082794, 32.0], [294.101807, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 152.1178 Da; putative annotation: N/A; putative formula: C6H12N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:7030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331079", "EXTRACTSCAN": "9540", "SCANS": "9540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-6904000000-ab9006149eca6e3300fc"}, "peaks": [[53.150398, 17.0], [55.017502, 19.0], [57.033199, 33.0], [57.895302, 17.0], [59.012402, 764.0], [71.012299, 322.0], [72.9916, 274.0], [73.027901, 117.0], [75.007202, 111.0], [78.957603, 81.0], [83.012001, 25.0], [85.027901, 353.0], [87.007103, 84.0], [89.022797, 271.0], [95.012001, 82.0], [96.968002, 29.0], [99.007202, 111.0], [101.022797, 273.0], [103.001999, 139.0], [113.022697, 922.0], [115.002098, 22.0], [117.017799, 37.0], [119.033203, 46.0], [121.027802, 27.0], [121.101097, 17.0], [125.095497, 224.0], [129.018005, 40.0], [131.033005, 148.0], [133.012497, 43.0], [141.014694, 106.0], [151.074997, 74.0], [157.013, 47.0], [163.022705, 33.0], [165.091003, 56.0], [169.085205, 257.0], [175.023102, 167.0], [183.1008, 83.0], [193.0336, 999.0], [194.037704, 20.0], [195.061996, 29.0], [221.606003, 16.0], [234.588898, 19.0], [241.070801, 17.0], [262.852112, 32.0], [263.089203, 20.0], [263.149811, 29.0], [263.993286, 47.0], [303.8974, 22.0], [345.116211, 894.0], [345.155212, 930.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 147.8257 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:5665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331080", "EXTRACTSCAN": "9541", "SCANS": "9541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-93ebbaaf9a59c35d2625"}, "peaks": [[57.0331, 35.0], [59.012402, 200.0], [71.012299, 67.0], [72.9916, 15.0], [73.027901, 15.0], [74.962799, 14.0], [75.007202, 93.0], [85.027901, 380.0], [87.007202, 38.0], [89.022903, 27.0], [95.012199, 153.0], [99.007103, 151.0], [103.001999, 65.0], [110.939301, 454.0], [113.022697, 999.0], [115.001999, 26.0], [117.017601, 63.0], [129.017593, 44.0], [157.012405, 29.0], [175.022995, 267.0], [286.971008, 228.0], [322.947906, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 258.0888 Da; putative annotation: N/A; putative formula: C15H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331081", "EXTRACTSCAN": "9542", "SCANS": "9542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054x-1950000000-3cf3e5ffe936fdc15a08"}, "peaks": [[52.879902, 19.0], [57.680099, 19.0], [59.013199, 27.0], [59.4021, 17.0], [71.013199, 36.0], [85.029099, 202.0], [85.429199, 18.0], [87.0084, 76.0], [93.034302, 125.0], [108.021599, 413.0], [109.029404, 297.0], [111.045097, 70.0], [120.959099, 23.0], [127.040001, 63.0], [137.024704, 38.0], [138.720093, 21.0], [148.052994, 40.0], [152.011597, 113.0], [153.019394, 121.0], [155.035599, 22.0], [157.908707, 22.0], [159.044907, 70.0], [165.019196, 133.0], [172.053207, 87.0], [173.045303, 102.0], [173.060501, 90.0], [174.068695, 26.0], [180.042801, 87.0], [187.039993, 97.0], [187.076401, 486.0], [191.056107, 999.0], [195.066101, 66.0], [196.881805, 29.0], [201.055298, 72.0], [202.063995, 133.0], [203.106995, 107.0], [204.042801, 47.0], [213.0746, 47.0], [213.079102, 32.0], [213.093796, 148.0], [215.071503, 137.0], [227.036407, 44.0], [229.0867, 96.0], [231.067596, 56.0], [231.102203, 262.0], [257.082214, 235.0], [275.092407, 541.0], [406.176086, 24.0], [434.328796, 28.0], [449.098694, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 342.1465 Da; putative annotation: N/A; putative formula: C20H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096962_n:scan:1022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331082", "EXTRACTSCAN": "9543", "SCANS": "9543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-4209010000-59c2bab034b4abe7225d"}, "peaks": [[59.010101, 44.0], [59.012402, 607.0], [71.009102, 43.0], [71.012398, 420.0], [71.223602, 35.0], [72.9916, 47.0], [73.028, 86.0], [83.012497, 67.0], [85.027901, 172.0], [89.023003, 436.0], [98.399498, 37.0], [101.022903, 206.0], [113.023102, 152.0], [119.0336, 63.0], [121.028099, 120.0], [125.022598, 51.0], [139.038895, 93.0], [153.018402, 55.0], [153.054596, 44.0], [155.033905, 109.0], [173.060501, 50.0], [175.095795, 51.0], [187.075806, 88.0], [191.070206, 62.0], [196.8535, 39.0], [205.085495, 54.0], [227.071396, 150.0], [237.1521, 42.0], [296.155487, 46.0], [298.084686, 52.0], [311.091187, 73.0], [325.108185, 56.0], [326.115906, 101.0], [330.113098, 91.0], [338.388794, 40.0], [341.103088, 152.0], [341.140808, 67.0], [343.116791, 85.0], [344.127197, 136.0], [345.134186, 400.0], [356.125397, 112.0], [357.134613, 153.0], [359.11261, 101.0], [359.150909, 560.0], [371.150391, 156.0], [374.137085, 295.0], [389.161102, 999.0], [395.101715, 66.0], [494.996399, 46.0], [521.204224, 718.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of calceolarioside A (delta mass: 356.1118 Da; putative annotation: N/A; putative formula: C27H17O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331083", "EXTRACTSCAN": "9544", "SCANS": "9544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0900700000-c1ef012ddaae040967b9"}, "peaks": [[125.024002, 20.0], [133.028397, 41.0], [135.044205, 70.0], [161.008606, 15.0], [161.023407, 807.0], [161.039795, 23.0], [162.026794, 29.0], [173.524399, 19.0], [173.544998, 214.0], [176.235992, 11.0], [221.127594, 13.0], [315.10849, 29.0], [341.086609, 19.0], [348.55899, 13.0], [361.198395, 12.0], [477.139191, 999.0], [478.142212, 101.0], [539.802979, 13.0], [682.02478, 11.0], [833.180786, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-5,7-dihydroxy-2H-1-benzopyran-3-yl (delta mass: 46.0044 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_RC11_01_3169:scan:138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331084", "EXTRACTSCAN": "9545", "SCANS": "9545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0912200000-a9ee392906682c9bbd71"}, "peaks": [[125.026802, 203.0], [137.021896, 999.0], [203.032898, 93.0], [271.060394, 103.0], [313.092987, 166.0], [329.101807, 126.0], [451.123413, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kuwanon C (delta mass: 422.1682 Da; putative annotation: N/A; putative formula: C22H31O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_RE12_01_3182:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331085", "EXTRACTSCAN": "9546", "SCANS": "9546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0141900000-0c12de49a1d99f9a8d05"}, "peaks": [[109.027199, 11.0], [121.0299, 19.0], [161.027405, 10.0], [163.001999, 11.0], [175.0009, 23.0], [190.064407, 10.0], [193.0867, 67.0], [219.067307, 37.0], [227.071793, 36.0], [239.040207, 18.0], [255.0681, 15.0], [283.025513, 24.0], [284.035095, 13.0], [297.039001, 36.0], [299.129791, 360.0], [300.134705, 15.0], [309.041199, 116.0], [311.128998, 45.0], [352.096008, 21.0], [421.165802, 999.0], [422.172485, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ363257 Theophyline|Theophylline|1,3-dimethyl-7H-purine-2,6-dione (delta mass: 241.9869 Da; putative annotation: N/A; putative formula: C6H6N6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP2011_1:scan:1368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331086", "EXTRACTSCAN": "9547", "SCANS": "9547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016u-9200000000-231dd52d3d43a3b2cecf"}, "peaks": [[52.330299, 17.0], [55.0299, 28.0], [65.014397, 38.0], [65.998497, 999.0], [66.009804, 128.0], [67.030197, 159.0], [69.009499, 177.0], [79.017899, 754.0], [92.0261, 166.0], [94.041702, 532.0], [122.036102, 218.0], [127.734901, 17.0], [135.007599, 143.0], [135.031403, 184.0], [142.617096, 17.0], [148.235504, 17.0], [164.034195, 72.0], [167.294006, 20.0], [179.057907, 233.0], [234.453598, 18.0], [236.000595, 17.0], [262.306885, 17.0], [310.217407, 17.0], [362.690796, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 120.0577 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_H:scan:898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331087", "EXTRACTSCAN": "9548", "SCANS": "9548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-7930000000-1c5bb3e27a6137a370de"}, "peaks": [[57.033901, 68.0], [59.0131, 363.0], [71.013199, 162.0], [72.9925, 33.0], [73.028999, 30.0], [75.008202, 177.0], [79.956902, 21.0], [80.050102, 124.0], [83.013298, 14.0], [85.028999, 656.0], [86.032204, 15.0], [87.008301, 92.0], [89.024101, 69.0], [95.013496, 214.0], [99.008499, 259.0], [101.024002, 12.0], [103.003403, 78.0], [109.065804, 44.0], [111.008698, 35.0], [113.0243, 999.0], [114.027603, 48.0], [115.003799, 65.0], [117.019302, 104.0], [119.050102, 726.0], [120.053596, 42.0], [121.029503, 51.0], [121.065697, 31.0], [124.007301, 18.0], [124.040298, 136.0], [129.019302, 78.0], [129.092102, 39.0], [157.014297, 17.0], [164.927505, 33.0], [175.024796, 128.0], [215.038193, 12.0], [215.069504, 47.0], [216.067093, 12.0], [221.013, 12.0], [223.028702, 109.0], [227.129196, 85.0], [233.154999, 31.0], [249.008102, 18.0], [251.024506, 113.0], [253.119507, 167.0], [277.143707, 33.0], [294.139099, 54.0], [295.02179, 79.0], [295.086487, 60.0], [295.127808, 115.0], [295.159607, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-hydroxykynurenic acid (delta mass: 79.9598 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_23_Top10_posneg_neg:scan:3262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331088", "EXTRACTSCAN": "9549", "SCANS": "9549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0940000000-f345e02dfc3383f80882"}, "peaks": [[90.035103, 17.0], [116.048203, 17.0], [116.048798, 54.0], [116.0494, 170.0], [116.049896, 311.0], [116.050499, 436.0], [116.051102, 373.0], [116.051697, 225.0], [116.052299, 88.0], [116.052902, 21.0], [131.036102, 23.0], [131.036804, 46.0], [131.037506, 69.0], [131.038193, 65.0], [131.039001, 39.0], [131.039703, 16.0], [132.0439, 23.0], [132.044601, 42.0], [132.045395, 57.0], [132.046097, 47.0], [132.046799, 28.0], [159.030304, 25.0], [159.031296, 54.0], [159.032196, 85.0], [159.033203, 88.0], [159.034103, 58.0], [159.035095, 29.0], [160.034607, 17.0], [160.035599, 22.0], [160.036499, 34.0], [160.037506, 114.0], [160.038406, 375.0], [160.039398, 699.0], [160.040405, 999.0], [160.041306, 877.0], [160.042297, 535.0], [160.043198, 221.0], [160.044205, 59.0], [160.045197, 18.0], [204.023102, 19.0], [204.024506, 25.0], [204.025894, 78.0], [204.027298, 269.0], [204.028595, 527.0], [204.029999, 787.0], [204.031403, 739.0], [204.032806, 464.0], [204.034195, 210.0], [204.035507, 59.0], [204.036896, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 74.0011 Da; putative annotation: N/A; putative formula: C3H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:2_Col_0h:scan:8780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331089", "EXTRACTSCAN": "9550", "SCANS": "9550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9810000000-ba1dd602ea11fb75dff4"}, "peaks": [[59.012798, 999.0], [60.464699, 120.0], [61.987499, 422.0], [65.692596, 136.0], [68.207199, 139.0], [71.012901, 519.0], [72.992203, 665.0], [73.551903, 125.0], [87.008003, 177.0], [87.484299, 142.0], [89.023697, 364.0], [91.232399, 128.0], [93.075104, 121.0], [98.956299, 129.0], [101.023499, 298.0], [103.919296, 450.0], [109.742699, 129.0], [113.023499, 174.0], [116.927803, 258.0], [119.010597, 262.0], [119.034302, 201.0], [120.387199, 142.0], [126.848801, 134.0], [133.042099, 130.0], [138.089798, 154.0], [141.029999, 126.0], [152.507095, 134.0], [157.976395, 233.0], [163.001007, 243.0], [166.931107, 138.0], [170.710205, 128.0], [171.002701, 141.0], [185.972107, 294.0], [206.990402, 254.0], [225.001694, 166.0], [236.269897, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 44.9851 Da; putative annotation: N/A; putative formula: H-1NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_100RZM_GW-9591-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run516:scan:1766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331090", "EXTRACTSCAN": "9551", "SCANS": "9551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900600000-89a2f6eb2b9fa464705b"}, "peaks": [[71.013802, 20.0], [83.050201, 74.0], [93.0345, 10.0], [101.024399, 28.0], [109.029503, 34.0], [111.045197, 211.0], [113.024498, 31.0], [121.029602, 16.0], [123.045197, 317.0], [137.024506, 127.0], [155.035004, 313.0], [159.029999, 12.0], [161.045593, 228.0], [202.078796, 21.0], [273.098114, 36.0], [285.098114, 75.0], [317.087891, 93.0], [423.129486, 999.0], [423.161591, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 116.0472 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_52LM_BESC-56-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run56:scan:5583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331091", "EXTRACTSCAN": "9552", "SCANS": "9552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2600900000-c70dbf7020dc0a4398a9"}, "peaks": [[50.209801, 11.0], [59.0131, 47.0], [70.454498, 11.0], [71.013199, 68.0], [74.152702, 11.0], [87.008598, 18.0], [89.024101, 126.0], [98.5867, 13.0], [101.0243, 60.0], [113.024597, 48.0], [113.310303, 13.0], [115.0037, 19.0], [115.039902, 378.0], [119.035103, 62.0], [125.0243, 13.0], [131.034302, 22.0], [143.034607, 12.0], [161.044601, 56.0], [179.034302, 20.0], [179.056107, 51.0], [179.866592, 13.0], [221.067001, 80.0], [223.561707, 14.0], [254.007202, 14.0], [341.111298, 61.0], [457.157288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 239.2629 Da; putative annotation: N/A; putative formula: C16H33N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:OC-2:scan:4357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331092", "EXTRACTSCAN": "9553", "SCANS": "9553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2920000000-dac4249f84a1108fdced"}, "peaks": [[59.013699, 30.0], [59.741798, 17.0], [60.123501, 14.0], [61.7356, 14.0], [67.9981, 14.0], [68.638397, 17.0], [70.059303, 13.0], [71.013901, 29.0], [76.895401, 14.0], [78.193604, 14.0], [82.830704, 15.0], [89.024498, 189.0], [92.9282, 48.0], [94.925102, 48.0], [101.024498, 88.0], [113.024597, 57.0], [119.035103, 181.0], [129.289597, 16.0], [131.035202, 26.0], [136.496597, 15.0], [138.819107, 17.0], [140.361206, 18.0], [143.035202, 66.0], [149.045395, 19.0], [161.045502, 107.0], [173.721603, 19.0], [174.300095, 16.0], [178.750107, 18.0], [179.052597, 11.0], [179.056396, 999.0], [179.061005, 27.0], [185.0448, 17.0], [193.449402, 16.0], [204.314407, 15.0], [210.761993, 38.0], [210.7686, 89.0], [213.666, 17.0], [216.970398, 16.0], [218.571304, 17.0], [221.066605, 85.0], [240.379898, 17.0], [263.076996, 204.0], [281.087189, 40.0], [344.62149, 16.0], [415.672913, 17.0], [418.112915, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 94.0412 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P20_C12_30844_12_G3_Neg_yes:scan:801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331093", "EXTRACTSCAN": "9554", "SCANS": "9554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-8940000000-2f3d1f4ba3a1733ac8b6"}, "peaks": [[57.034302, 38.0], [59.013599, 240.0], [71.013802, 103.0], [72.992996, 43.0], [75.008797, 188.0], [85.0243, 13.0], [85.029503, 427.0], [87.008598, 60.0], [89.024399, 511.0], [93.0345, 387.0], [94.037697, 18.0], [95.013702, 170.0], [99.008698, 168.0], [99.925797, 64.0], [103.0037, 51.0], [103.920303, 21.0], [111.008499, 13.0], [113.024399, 780.0], [114.027603, 18.0], [115.003304, 14.0], [116.928497, 999.0], [117.019302, 87.0], [117.928497, 99.0], [129.019302, 74.0], [129.056, 37.0], [140.999603, 17.0], [157.013107, 42.0], [158.082397, 20.0], [172.885895, 93.0], [175.024994, 112.0], [180.998795, 14.0], [181.897598, 12.0], [182.954193, 14.0], [183.927307, 16.0], [185.9216, 54.0], [199.9375, 13.0], [200.881195, 382.0], [201.038193, 114.0], [201.881699, 44.0], [205.860901, 13.0], [212.002502, 176.0], [221.842606, 74.0], [224.988403, 55.0], [225.993301, 39.0], [251.055893, 19.0], [267.807709, 19.0], [268.97821, 17.0], [269.066803, 236.0], [269.177002, 19.0], [269.212189, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 2-(4a,6,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetate (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:1008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331094", "EXTRACTSCAN": "9555", "SCANS": "9555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0291000000-952ab6db8879c806d745"}, "peaks": [[59.012501, 13.0], [67.017502, 13.0], [73.028198, 13.0], [99.043999, 42.0], [101.0233, 13.0], [159.044006, 16.0], [161.023407, 186.0], [161.059799, 27.0], [163.002502, 57.0], [173.023499, 76.0], [173.060196, 23.0], [174.031403, 17.0], [177.018799, 18.0], [177.054703, 32.0], [185.060303, 28.0], [187.039307, 185.0], [188.047699, 31.0], [189.018295, 76.0], [190.026596, 78.0], [191.034103, 76.0], [191.070404, 13.0], [200.011307, 67.0], [201.054993, 196.0], [203.034302, 27.0], [203.070694, 21.0], [204.042206, 156.0], [204.993896, 15.0], [205.013702, 443.0], [205.048904, 84.0], [206.0215, 999.0], [211.039398, 56.0], [213.055801, 14.0], [214.026596, 28.0], [219.065903, 63.0], [227.034393, 26.0], [229.050293, 263.0], [231.029495, 18.0], [231.066803, 14.0], [245.045105, 28.0], [247.060898, 148.0], [255.029999, 63.0], [259.061707, 18.0], [273.041504, 42.0], [275.056396, 22.0], [287.056091, 156.0], [305.069, 11.0], [313.070496, 11.0], [331.082306, 27.0], [349.092987, 388.0], [417.084198, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid (delta mass: 386.1943 Da; putative annotation: N/A; putative formula: C22H31N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097007_n:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331095", "EXTRACTSCAN": "9556", "SCANS": "9556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-c620c5df5fdccb7765a1"}, "peaks": [[57.0331, 22.0], [59.012402, 15.0], [85.028297, 11.0], [101.023102, 174.0], [113.095901, 13.0], [123.080299, 18.0], [125.095802, 25.0], [141.090897, 47.0], [143.106995, 19.0], [167.071106, 13.0], [169.087097, 19.0], [185.081406, 25.0], [187.096893, 999.0], [189.636993, 11.0], [295.037201, 11.0], [395.807587, 10.0], [513.338318, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 160.0735 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331096", "EXTRACTSCAN": "9557", "SCANS": "9557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-1900000000-c7ef8715f9b461fa0052"}, "peaks": [[59.013699, 47.0], [65.003197, 80.0], [71.013702, 27.0], [81.0345, 45.0], [83.013802, 260.0], [93.034599, 60.0], [97.029503, 22.0], [107.013901, 221.0], [121.029503, 333.0], [122.037399, 59.0], [123.008904, 57.0], [123.045197, 833.0], [124.016602, 89.0], [125.024399, 999.0], [125.0327, 19.0], [131.013901, 38.0], [133.050705, 61.0], [149.024307, 19.0], [151.003693, 910.0], [168.0065, 57.0], [169.014297, 408.0], [175.003693, 73.0], [193.014206, 52.0], [202.078796, 147.0], [202.095901, 26.0], [211.024902, 25.0], [271.046112, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 144.0434 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d-14:scan:132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331097", "EXTRACTSCAN": "9558", "SCANS": "9558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-9640000000-ea7628501d0665efc20c"}, "peaks": [[57.033298, 63.0], [59.012699, 217.0], [65.352097, 37.0], [67.306702, 41.0], [69.033401, 43.0], [70.628403, 43.0], [71.012497, 237.0], [72.991699, 117.0], [73.028198, 78.0], [74.940903, 40.0], [77.277199, 38.0], [78.957603, 193.0], [80.963997, 570.0], [81.033203, 44.0], [83.012703, 78.0], [85.028397, 218.0], [85.0327, 43.0], [87.007698, 196.0], [89.023201, 399.0], [90.026497, 104.0], [93.033302, 41.0], [96.958702, 233.0], [96.9683, 313.0], [97.028099, 86.0], [101.023201, 135.0], [106.335197, 45.0], [111.043999, 62.0], [113.023201, 173.0], [119.033997, 59.0], [129.0186, 114.0], [131.033997, 713.0], [143.034103, 129.0], [145.905304, 41.0], [155.034195, 66.0], [158.023499, 51.0], [159.0289, 54.0], [161.045105, 173.0], [173.044296, 285.0], [173.092896, 58.0], [174.039505, 52.0], [179.055801, 221.0], [186.396896, 45.0], [191.055603, 144.0], [201.693802, 49.0], [203.103699, 51.0], [213.017807, 62.0], [275.078888, 132.0], [293.034485, 173.0], [293.087708, 999.0], [293.117493, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 336.0819 Da; putative annotation: N/A; putative formula: C12H12N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331098", "EXTRACTSCAN": "9559", "SCANS": "9559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1970000000-e34fd2392fe023eae292"}, "peaks": [[57.0331, 17.0], [65.001801, 13.0], [81.033096, 124.0], [82.036499, 24.0], [83.012398, 57.0], [84.0158, 11.0], [92.177498, 11.0], [93.033096, 96.0], [94.036697, 26.0], [107.012398, 12.0], [119.048897, 100.0], [120.052399, 44.0], [123.034798, 10.0], [123.0439, 322.0], [124.047302, 134.0], [125.023201, 208.0], [125.048897, 13.0], [126.026497, 58.0], [135.044403, 15.0], [149.023102, 21.0], [151.002396, 39.0], [152.0056, 12.0], [167.033997, 999.0], [168.022202, 10.0], [168.037292, 460.0], [168.052094, 15.0], [169.039001, 73.0], [179.034103, 110.0], [180.037292, 48.0], [181.040604, 10.0], [189.0159, 28.0], [189.055496, 17.0], [190.058899, 11.0], [192.037292, 10.0], [273.045898, 13.0], [273.076996, 815.0], [274.080414, 971.0], [275.082794, 183.0], [276.085785, 20.0], [295.058899, 83.0], [296.062012, 92.0], [297.064087, 17.0], [316.089996, 13.0], [435.129608, 42.0], [436.132812, 170.0], [437.133514, 42.0], [458.114807, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 344.1323 Da; putative annotation: N/A; putative formula: C15H25N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331099", "EXTRACTSCAN": "9560", "SCANS": "9560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4900000000-46e89069b7be03e884a8"}, "peaks": [[57.0331, 20.0], [59.012402, 54.0], [61.9869, 39.0], [71.012398, 33.0], [72.991699, 29.0], [75.007301, 288.0], [85.028, 22.0], [87.0075, 74.0], [89.023102, 20.0], [92.177101, 21.0], [99.007401, 40.0], [101.023201, 12.0], [105.017799, 17.0], [112.984299, 43.0], [129.018097, 147.0], [159.029205, 15.0], [165.039093, 60.0], [177.039093, 21.0], [195.050293, 999.0], [196.053802, 81.0], [197.055496, 11.0], [250.018402, 14.0], [455.096802, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol (delta mass: 35.9929 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8492:scan:358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331100", "EXTRACTSCAN": "9561", "SCANS": "9561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0030130900-09939434aa0a2bf31511"}, "peaks": [[113.027901, 46.0], [125.023598, 63.0], [214.047806, 68.0], [274.988403, 70.0], [299.169098, 384.0], [401.135406, 60.0], [407.194214, 35.0], [443.209412, 88.0], [461.221802, 66.0], [503.219299, 51.0], [537.203003, 31.0], [593.258423, 358.0], [678.735474, 37.0], [714.383972, 35.0], [725.30072, 999.0], [726.305298, 152.0], [761.289917, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 246.1104 Da; putative annotation: N/A; putative formula: C11H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A11_Peach_Peach1:scan:785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331101", "EXTRACTSCAN": "9562", "SCANS": "9562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9600000000-7ff42ba365775ffce421"}, "peaks": [[57.033901, 28.0], [59.013199, 763.0], [69.034203, 64.0], [71.0131, 918.0], [71.016502, 19.0], [72.9925, 21.0], [73.029198, 99.0], [75.0084, 10.0], [78.958603, 12.0], [81.034401, 56.0], [83.013397, 48.0], [85.0289, 122.0], [87.008301, 22.0], [89.0243, 999.0], [95.013496, 31.0], [97.029404, 123.0], [99.0084, 101.0], [99.0448, 11.0], [101.024399, 257.0], [101.060997, 863.0], [113.024597, 160.0], [115.040001, 11.0], [115.076302, 11.0], [119.034897, 29.0], [125.0243, 426.0], [131.035095, 229.0], [143.034897, 47.0], [143.070908, 30.0], [149.046494, 187.0], [161.024902, 40.0], [191.055496, 90.0], [219.029694, 30.0], [233.066406, 99.0], [239.055695, 20.0], [293.089996, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 144.0417 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:3272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331102", "EXTRACTSCAN": "9563", "SCANS": "9563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-2923000000-17cc640b321bc8dd56aa"}, "peaks": [[57.034302, 160.0], [59.014198, 193.0], [67.034302, 65.0], [71.015701, 67.0], [75.007698, 184.0], [85.028801, 122.0], [87.009903, 25.0], [99.008598, 79.0], [99.049004, 53.0], [101.023697, 240.0], [109.039803, 28.0], [112.049004, 84.0], [129.019104, 301.0], [141.018097, 63.0], [145.097595, 223.0], [149.042404, 32.0], [152.082993, 425.0], [159.030304, 134.0], [161.046295, 403.0], [177.041306, 106.0], [180.065308, 36.0], [183.014297, 179.0], [192.979996, 258.0], [195.050293, 999.0], [195.120499, 37.0], [209.094803, 115.0], [209.106003, 38.0], [215.088394, 233.0], [235.070206, 81.0], [237.064194, 286.0], [251.128098, 42.0], [279.058899, 44.0], [339.087585, 927.0], [339.129608, 195.0], [339.151306, 439.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 184.11 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331103", "EXTRACTSCAN": "9564", "SCANS": "9564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7965000000-8ce8043c3408ac8a0512"}, "peaks": [[61.3022, 21.0], [69.227997, 19.0], [71.013702, 476.0], [72.1549, 20.0], [73.029297, 153.0], [73.741997, 18.0], [73.9086, 18.0], [75.958099, 19.0], [76.1185, 19.0], [83.013802, 77.0], [85.029404, 215.0], [89.0243, 253.0], [95.013603, 31.0], [97.029503, 21.0], [99.008797, 28.0], [101.024399, 374.0], [113.024399, 284.0], [119.035004, 136.0], [120.632103, 23.0], [120.996696, 34.0], [125.024498, 23.0], [137.270004, 19.0], [143.034897, 71.0], [143.040695, 22.0], [154.895706, 21.0], [159.029694, 52.0], [161.045593, 432.0], [165.092102, 136.0], [173.501801, 50.0], [179.056, 90.0], [201.071793, 22.0], [202.078796, 999.0], [202.096695, 57.0], [202.101105, 101.0], [202.987, 24.0], [226.998795, 35.0], [242.994095, 45.0], [270.988586, 46.0], [296.264313, 24.0], [298.872498, 20.0], [300.99939, 79.0], [301.165985, 193.0], [326.978912, 83.0], [344.989105, 81.0], [345.156006, 596.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 219.0738 Da; putative annotation: N/A; putative formula: C8H13NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_85_04:scan:10673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331104", "EXTRACTSCAN": "9565", "SCANS": "9565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9500000000-b691cfe480ecbf06047e"}, "peaks": [[59.012001, 811.0], [67.026001, 46.0], [67.028, 45.0], [71.0121, 634.0], [72.007401, 10.0], [72.991302, 13.0], [73.027901, 34.0], [85.027901, 57.0], [86.023201, 46.0], [87.007202, 101.0], [89.022903, 999.0], [95.012299, 65.0], [97.028, 18.0], [98.0233, 16.0], [100.039001, 268.0], [101.023003, 404.0], [112.039001, 11.0], [113.023102, 310.0], [119.033798, 127.0], [124.039398, 19.0], [128.034103, 175.0], [131.033798, 248.0], [142.050095, 41.0], [143.033997, 64.0], [149.044601, 15.0], [161.044693, 77.0], [179.055298, 84.0], [221.066299, 135.0], [325.1539, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Enterolactone (delta mass: 37.9736 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-rf:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331105", "EXTRACTSCAN": "9566", "SCANS": "9566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1290000000-1336d0a064e051ebb259"}, "peaks": [[34.965599, 15.0], [36.963699, 214.0], [96.955803, 12.0], [107.044601, 72.0], [119.045303, 15.0], [121.060997, 73.0], [133.061005, 15.0], [145.058807, 12.0], [165.051193, 67.0], [189.052399, 85.0], [253.117599, 262.0], [255.127197, 15.0], [296.184814, 15.0], [297.111908, 999.0], [299.123505, 65.0], [335.1362, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Hydroperoxy-10E,12Z,15Z-octadecatrienoic acid (delta mass: 34.0058 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331106", "EXTRACTSCAN": "9567", "SCANS": "9567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0659000000-bfcee7caac4352f41343"}, "peaks": [[71.033997, 23.0], [118.837898, 23.0], [119.087601, 34.0], [125.098701, 30.0], [137.097397, 53.0], [152.996506, 29.0], [155.108093, 35.0], [171.101196, 307.0], [173.000504, 37.0], [178.417404, 26.0], [185.116501, 95.0], [194.984802, 23.0], [195.101303, 121.0], [200.994904, 32.0], [201.111694, 44.0], [227.126801, 30.0], [241.966599, 24.0], [256.984711, 35.0], [259.991089, 26.0], [273.185303, 28.0], [280.984589, 101.0], [291.196014, 317.0], [301.179688, 36.0], [304.984894, 51.0], [309.207886, 999.0], [324.990295, 28.0], [327.218109, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propofol .beta.-D-glucuronide (delta mass: 362.2097 Da; putative annotation: N/A; putative formula: C14H30N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC54:scan:646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331107", "EXTRACTSCAN": "9568", "SCANS": "9568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5809000000-a2e9abc57c3542d2db7c"}, "peaks": [[51.745998, 22.0], [53.194599, 22.0], [59.012199, 54.0], [63.865398, 24.0], [71.012299, 33.0], [73.502197, 23.0], [75.006897, 26.0], [85.028099, 108.0], [88.693604, 25.0], [91.905098, 160.0], [95.267403, 25.0], [99.007202, 37.0], [99.924301, 66.0], [107.887001, 25.0], [110.336304, 27.0], [113.023102, 387.0], [134.893906, 32.0], [163.787094, 27.0], [175.0242, 68.0], [177.128006, 443.0], [234.372894, 29.0], [271.128296, 27.0], [353.161194, 999.0], [354.16629, 111.0], [473.753387, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169998-02!(2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 172.073 Da; putative annotation: N/A; putative formula: C8H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:10973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331108", "EXTRACTSCAN": "9569", "SCANS": "9569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5206950000-12fdd3e5a546633003ea"}, "peaks": [[50.844799, 87.0], [51.772701, 77.0], [59.013199, 126.0], [63.0821, 85.0], [64.295097, 84.0], [64.450302, 81.0], [71.704597, 85.0], [73.541496, 89.0], [73.589203, 101.0], [77.026497, 89.0], [84.599998, 100.0], [91.066101, 97.0], [103.998596, 84.0], [104.309601, 97.0], [112.985603, 131.0], [125.0242, 97.0], [137.658295, 97.0], [300.998901, 122.0], [313.144287, 181.0], [331.155487, 520.0], [344.832397, 110.0], [356.12619, 152.0], [387.223297, 98.0], [416.558411, 105.0], [453.656586, 120.0], [475.195404, 123.0], [493.20639, 999.0], [494.209686, 332.0], [507.222809, 161.0], [535.21698, 506.0], [536.221375, 202.0], [582.20752, 120.0], [590.494202, 120.0], [638.454895, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 460.2659 Da; putative annotation: N/A; putative formula: C20H32N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:11569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331109", "EXTRACTSCAN": "9570", "SCANS": "9570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-6898000100-47cde4568a2bb6cf2100"}, "peaks": [[53.0224, 67.0], [53.7873, 68.0], [56.468899, 65.0], [57.781601, 76.0], [59.0131, 80.0], [59.104198, 68.0], [62.052299, 81.0], [71.013397, 96.0], [82.091797, 73.0], [83.049896, 430.0], [95.622299, 66.0], [102.683601, 78.0], [109.029701, 134.0], [117.398102, 82.0], [121.029404, 439.0], [125.024399, 124.0], [138.068497, 83.0], [147.045105, 114.0], [150.760895, 84.0], [170.640198, 73.0], [179.072006, 97.0], [183.139297, 109.0], [187.8965, 83.0], [194.428802, 86.0], [205.086899, 999.0], [206.090698, 191.0], [223.132294, 122.0], [249.111404, 188.0], [255.731094, 83.0], [263.14859, 88.0], [301.034698, 116.0], [327.123688, 991.0], [328.127991, 230.0], [371.238495, 92.0], [397.633514, 95.0], [461.597198, 89.0], [498.564514, 91.0], [704.448425, 115.0], [780.724426, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 124.0143 Da; putative annotation: N/A; putative formula: C6H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:2757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331110", "EXTRACTSCAN": "9571", "SCANS": "9571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-6921000000-a4a4d4ad22342864aebe"}, "peaks": [[52.82, 30.0], [59.012299, 800.0], [71.012299, 209.0], [72.987198, 37.0], [72.991501, 488.0], [73.028198, 44.0], [75.007103, 83.0], [77.004898, 111.0], [78.957703, 71.0], [85.027901, 343.0], [89.022598, 141.0], [90.002502, 32.0], [95.012199, 198.0], [96.968002, 97.0], [99.007202, 97.0], [101.022598, 89.0], [103.001999, 167.0], [103.918602, 42.0], [111.006897, 280.0], [112.049896, 56.0], [113.022697, 855.0], [115.001999, 40.0], [116.926903, 33.0], [117.016502, 38.0], [119.8955, 43.0], [124.005096, 43.0], [125.034798, 62.0], [125.044998, 291.0], [128.033203, 48.0], [129.017502, 74.0], [131.033005, 48.0], [133.012405, 45.0], [141.017395, 999.0], [145.095795, 63.0], [175.022903, 116.0], [187.813293, 30.0], [193.033005, 323.0], [201.085205, 41.0], [201.959198, 133.0], [206.046204, 63.0], [209.101196, 95.0], [221.841003, 69.0], [222.041, 57.0], [227.1129, 224.0], [234.973694, 229.0], [253.081497, 165.0], [257.088196, 56.0], [300.118286, 49.0], [317.050201, 507.0], [317.124207, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 149.8051 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:5805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331111", "EXTRACTSCAN": "9572", "SCANS": "9572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-daeda2e7e661d81c4e20"}, "peaks": [[57.033199, 34.0], [59.012402, 205.0], [71.012299, 69.0], [72.9916, 14.0], [73.027901, 10.0], [75.007202, 102.0], [83.012299, 11.0], [85.028, 388.0], [87.007301, 34.0], [89.023201, 27.0], [95.012199, 158.0], [99.007103, 144.0], [103.001999, 76.0], [110.939102, 155.0], [112.936302, 289.0], [113.022697, 999.0], [114.0271, 10.0], [115.002197, 34.0], [115.028801, 11.0], [117.017197, 62.0], [129.018295, 44.0], [150.143204, 11.0], [157.012497, 29.0], [175.023102, 287.0], [286.971893, 70.0], [288.968109, 154.0], [324.945099, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Acetamidophenyl .beta.-D-glucuronide (delta mass: 258.085 Da; putative annotation: N/A; putative formula: C10H14N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "584.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_115NEG:scan:2605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331112", "EXTRACTSCAN": "9573", "SCANS": "9573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6908000000-7d7d1f91749cd6822b98"}, "peaks": [[50.7826, 56.0], [51.629299, 75.0], [53.405102, 75.0], [58.560001, 65.0], [59.2341, 62.0], [59.4258, 54.0], [62.9193, 63.0], [66.708801, 68.0], [85.0299, 123.0], [95.014397, 82.0], [99.009399, 62.0], [101.497101, 67.0], [113.025398, 474.0], [118.6726, 67.0], [138.370605, 56.0], [146.1716, 63.0], [150.057007, 177.0], [151.964203, 55.0], [169.797699, 64.0], [175.025696, 117.0], [233.421204, 61.0], [302.640594, 59.0], [326.091187, 999.0], [529.744995, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Populoside (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run92:scan:1909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331113", "EXTRACTSCAN": "9574", "SCANS": "9574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0510900000-47b36a61facd0d343a74"}, "peaks": [[112.985703, 10.0], [123.045303, 16.0], [134.037506, 16.0], [135.045303, 97.0], [145.029694, 15.0], [161.024506, 91.0], [179.035095, 455.0], [202.078796, 43.0], [205.050705, 15.0], [285.076904, 80.0], [323.077515, 11.0], [437.143005, 12.0], [447.129303, 999.0], [483.105896, 85.0], [483.186707, 69.0], [483.222595, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 540.3299 Da; putative annotation: N/A; putative formula: C29H48O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331114", "EXTRACTSCAN": "9575", "SCANS": "9575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg2-9401001000-2cf00cb02c0a8847d919"}, "peaks": [[52.219501, 224.0], [55.0182, 304.0], [59.0131, 999.0], [61.4921, 258.0], [71.013298, 801.0], [73.028999, 297.0], [76.269402, 238.0], [83.5681, 283.0], [85.029297, 429.0], [89.023804, 529.0], [91.888901, 371.0], [91.8936, 288.0], [94.753601, 271.0], [98.098, 279.0], [98.319603, 275.0], [101.0242, 691.0], [113.024101, 540.0], [124.906403, 279.0], [154.062103, 260.0], [163.8526, 294.0], [179.056503, 332.0], [190.970001, 316.0], [284.260406, 324.0], [311.867706, 303.0], [348.245911, 473.0], [699.384216, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 492.2926 Da; putative annotation: N/A; putative formula: C29H40N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D6_35:scan:1945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331115", "EXTRACTSCAN": "9576", "SCANS": "9576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300012000-615acfee534bd463dcc5"}, "peaks": [[50.807701, 96.0], [57.036499, 90.0], [57.7939, 95.0], [59.013, 999.0], [71.013199, 544.0], [85.028999, 174.0], [89.024002, 367.0], [101.023903, 358.0], [104.663696, 124.0], [113.024498, 264.0], [119.034698, 267.0], [242.106903, 163.0], [509.294586, 354.0], [587.242188, 150.0], [671.350586, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 40.0 eV (delta mass: 114.0852 Da; putative annotation: N/A; putative formula: C7H14O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331116", "EXTRACTSCAN": "9577", "SCANS": "9577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9612000000-d3c8c8c0840569acc46a"}, "peaks": [[54.136799, 71.0], [59.014099, 999.0], [71.014198, 469.0], [82.066498, 69.0], [89.024696, 881.0], [101.025597, 399.0], [113.025497, 277.0], [118.141502, 64.0], [119.034698, 341.0], [127.003403, 119.0], [141.092194, 91.0], [158.905197, 81.0], [161.0466, 134.0], [179.057907, 192.0], [227.072998, 148.0], [251.036804, 82.0], [293.054291, 100.0], [295.031097, 154.0], [343.131012, 362.0], [347.080688, 74.0], [371.087585, 78.0], [389.146088, 123.0], [421.055511, 102.0], [457.077698, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 467.1219 Da; putative annotation: N/A; putative formula: C17H29N3O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH1_3:scan:913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331117", "EXTRACTSCAN": "9578", "SCANS": "9578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0459000000-fe2d3ab84ba0fe43c8da"}, "peaks": [[57.787498, 32.0], [67.287201, 30.0], [74.0233, 47.0], [127.6437, 32.0], [128.034103, 240.0], [128.796295, 34.0], [143.044495, 206.0], [146.044296, 47.0], [160.005798, 101.0], [179.044998, 51.0], [197.055695, 45.0], [200.057007, 76.0], [210.089401, 55.0], [243.978699, 34.0], [254.077301, 192.0], [272.087585, 473.0], [273.090515, 46.0], [288.066315, 102.0], [298.10611, 43.0], [304.062286, 276.0], [306.078186, 999.0], [307.081604, 53.0], [326.096985, 47.0], [332.093506, 46.0], [344.108398, 47.0], [376.086792, 84.0], [378.101105, 125.0], [466.112793, 39.0], [468.123688, 54.0], [611.139099, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 684.714 Da; putative annotation: N/A; putative formula: C48H92O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1520.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2go_neg:scan:10970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331118", "EXTRACTSCAN": "9579", "SCANS": "9579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0050110090-1ad695da48ba8f414238"}, "peaks": [[152.993896, 69.0], [208.880402, 11.0], [222.998596, 54.0], [241.009003, 234.0], [255.229904, 178.0], [256.232697, 13.0], [259.019287, 16.0], [281.245087, 256.0], [282.248199, 20.0], [297.034088, 40.0], [391.221405, 22.0], [417.236298, 149.0], [418.238708, 14.0], [435.246185, 12.0], [553.271118, 27.0], [579.286682, 156.0], [580.289917, 18.0], [597.298828, 28.0], [835.524475, 999.0], [836.527222, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 166.0992 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331119", "EXTRACTSCAN": "9580", "SCANS": "9580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kgk-8924000000-eb29d85c7f0c14e67b58"}, "peaks": [[51.534599, 102.0], [59.012501, 999.0], [71.012497, 749.0], [71.445999, 95.0], [85.028099, 184.0], [87.006699, 102.0], [89.023102, 287.0], [101.022903, 418.0], [113.022797, 370.0], [119.0336, 246.0], [125.023003, 112.0], [136.014893, 245.0], [151.038605, 252.0], [151.074905, 243.0], [153.905197, 130.0], [183.102097, 557.0], [241.048096, 114.0], [245.731506, 136.0], [263.393402, 108.0], [273.534393, 108.0], [297.110199, 127.0], [345.060486, 199.0], [345.098907, 300.0], [345.157593, 735.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propofol .beta.-D-glucuronide (delta mass: 270.1083 Da; putative annotation: N/A; putative formula: C10H18N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC163:scan:513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331120", "EXTRACTSCAN": "9581", "SCANS": "9581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-5809000000-edd293a901d0f8013b8d"}, "peaks": [[59.012402, 78.0], [71.012299, 30.0], [71.945396, 19.0], [72.9916, 114.0], [74.764801, 15.0], [75.007401, 20.0], [85.027901, 161.0], [85.554199, 17.0], [87.0075, 32.0], [91.902802, 97.0], [91.909103, 44.0], [95.012199, 27.0], [99.0075, 74.0], [103.002197, 21.0], [108.0028, 19.0], [113.023003, 382.0], [117.017303, 23.0], [124.323303, 20.0], [143.192505, 22.0], [159.975494, 20.0], [164.634506, 19.0], [175.024704, 100.0], [177.127396, 476.0], [269.139313, 85.0], [330.199097, 19.0], [345.917389, 21.0], [353.161285, 999.0], [354.164307, 77.0], [408.697388, 20.0], [452.570404, 20.0], [483.877502, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 59.9551 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:3007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331121", "EXTRACTSCAN": "9582", "SCANS": "9582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ou-0940000000-5a34903539a44bc2485d"}, "peaks": [[100.038803, 480.0], [116.050797, 689.0], [118.058403, 87.0], [142.065994, 501.0], [156.0737, 350.0], [185.105392, 354.0], [229.096893, 999.0], [289.047211, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 24.0012 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:10256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331122", "EXTRACTSCAN": "9583", "SCANS": "9583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9t-7900000000-7ae19b2df75ed1c0828c"}, "peaks": [[55.018902, 90.0], [57.034302, 91.0], [59.013599, 308.0], [63.023701, 102.0], [65.003098, 396.0], [71.013702, 148.0], [79.957199, 91.0], [83.013603, 891.0], [85.029297, 234.0], [96.959999, 999.0], [99.925797, 151.0], [102.927101, 65.0], [102.933296, 951.0], [105.0345, 514.0], [107.013802, 310.0], [121.0298, 181.0], [130.939499, 288.0], [146.863403, 89.0], [149.024597, 412.0], [151.003693, 439.0], [165.091705, 74.0], [178.902802, 115.0], [182.478607, 82.0], [193.014404, 351.0], [193.052902, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 21.982 Da; putative annotation: N/A; putative formula: C2H-2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-rf:scan:2119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331123", "EXTRACTSCAN": "9584", "SCANS": "9584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0090600000-6192902764e2607b42a6"}, "peaks": [[152.998398, 39.0], [227.0271, 75.0], [245.039993, 14.0], [255.230804, 999.0], [267.02359, 19.0], [277.219391, 19.0], [327.210785, 14.0], [391.227112, 14.0], [483.276794, 762.0], [505.256409, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phytoceramide C2 CollisionEnergy:102040 (delta mass: 370.3454 Da; putative annotation: N/A; putative formula: C24H42N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.642000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F2D_neg:scan:6110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331124", "EXTRACTSCAN": "9585", "SCANS": "9585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-3945000000-2b2d13dc649a0d12a875"}, "peaks": [[58.005001, 18.0], [58.028801, 147.0], [59.012798, 302.0], [61.987301, 192.0], [70.028603, 58.0], [71.012901, 18.0], [72.044296, 62.0], [84.044403, 104.0], [89.572304, 16.0], [96.044296, 38.0], [100.039398, 430.0], [101.042801, 18.0], [102.055, 799.0], [103.058403, 21.0], [112.984299, 39.0], [114.055099, 999.0], [114.062798, 17.0], [115.058296, 56.0], [139.084, 16.0], [169.906296, 16.0], [186.693298, 22.0], [225.2229, 68.0], [253.216995, 25.0], [255.2332, 183.0], [256.235413, 30.0], [264.242706, 18.0], [267.233398, 619.0], [268.236694, 137.0], [280.263794, 54.0], [292.263611, 19.0], [303.269501, 30.0], [303.305695, 21.0], [308.259491, 19.0], [310.273102, 17.0], [316.286499, 27.0], [322.275208, 150.0], [323.278015, 43.0], [326.269989, 103.0], [327.2724, 21.0], [340.286591, 30.0], [358.245392, 28.0], [358.296814, 892.0], [358.340393, 17.0], [358.348602, 31.0], [359.3013, 186.0], [415.766113, 16.0], [439.903595, 16.0], [627.168396, 17.0], [682.63501, 18.0], [683.632812, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 97.9772 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "886.522000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_5:scan:5682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331125", "EXTRACTSCAN": "9586", "SCANS": "9586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0120500900-b3c967781f6b2e444545"}, "peaks": [[96.959702, 24.0], [152.995804, 58.0], [173.405304, 28.0], [173.422302, 86.0], [202.078796, 113.0], [214.631607, 11.0], [235.781693, 11.0], [281.248596, 81.0], [283.264587, 183.0], [417.241699, 113.0], [419.257111, 459.0], [435.249115, 13.0], [437.267487, 136.0], [675.047913, 10.0], [701.511902, 999.0], [702.514587, 42.0], [731.941528, 11.0], [788.54303, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 258.1843 Da; putative annotation: N/A; putative formula: C15H22N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:33:scan:3982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331126", "EXTRACTSCAN": "9587", "SCANS": "9587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-0090000000-e0fa06c36820c4ed452c"}, "peaks": [[71.014, 61.0], [85.0299, 65.0], [125.098099, 23.0], [127.077103, 38.0], [151.076401, 12.0], [153.127899, 98.0], [192.114304, 33.0], [207.138596, 62.0], [220.146194, 335.0], [221.154099, 821.0], [235.134003, 33.0], [236.105194, 999.0], [237.112595, 21.0], [239.034897, 30.0], [255.030396, 26.0], [257.176208, 370.0], [293.176392, 617.0], [536.075317, 34.0], [551.099915, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 540.146 Da; putative annotation: N/A; putative formula: C20H34N2O9P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331127", "EXTRACTSCAN": "9588", "SCANS": "9588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-4912020000-794ab92985dd10cc9e6f"}, "peaks": [[70.693703, 32.0], [71.010696, 39.0], [71.013901, 369.0], [73.029701, 152.0], [83.014297, 73.0], [85.029999, 62.0], [88.899902, 31.0], [89.025002, 386.0], [97.030403, 187.0], [101.025398, 714.0], [113.025902, 210.0], [115.041496, 50.0], [119.035896, 200.0], [143.0345, 141.0], [150.434799, 37.0], [161.044601, 999.0], [179.054092, 395.0], [221.066193, 513.0], [263.077789, 66.0], [341.108093, 253.0], [377.087189, 184.0], [383.119507, 371.0], [425.130707, 84.0], [438.467285, 38.0], [539.138489, 874.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 208.0851 Da; putative annotation: N/A; putative formula: C10H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:2446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331128", "EXTRACTSCAN": "9589", "SCANS": "9589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0940000000-a850cc41f16b488bcf47"}, "peaks": [[82.030197, 82.0], [109.041901, 11.0], [112.041801, 22.0], [114.0569, 20.0], [116.072701, 227.0], [127.051804, 146.0], [127.088097, 73.0], [128.035904, 986.0], [163.085999, 17.0], [166.086594, 36.0], [179.0439, 23.0], [181.096603, 28.0], [183.112106, 483.0], [225.086899, 12.0], [227.102997, 999.0], [245.113998, 39.0], [295.080994, 19.0], [338.13559, 28.0], [453.1987, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 394.1496 Da; putative annotation: N/A; putative formula: C18H26N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "592.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:2556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331129", "EXTRACTSCAN": "9590", "SCANS": "9590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-b99daebfef2af8f25c09"}, "peaks": [[80.450699, 14.0], [81.035103, 21.0], [82.030296, 311.0], [82.9347, 13.0], [84.045998, 30.0], [85.030098, 25.0], [86.494598, 13.0], [92.051201, 64.0], [94.030602, 132.0], [95.014297, 20.0], [96.781601, 15.0], [98.062202, 20.0], [107.039101, 20.0], [108.0467, 852.0], [109.030998, 23.0], [110.026001, 16.0], [110.062401, 33.0], [112.041801, 275.0], [124.041199, 84.0], [126.056702, 58.0], [136.040405, 999.0], [159.6259, 14.0], [198.039597, 216.0], [200.397507, 13.0], [228.942993, 17.0], [431.893585, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 114.0678 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331130", "EXTRACTSCAN": "9591", "SCANS": "9591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-4950000000-2ad95b10826863e95302"}, "peaks": [[51.499599, 31.0], [59.012798, 156.0], [71.012802, 147.0], [75.007698, 295.0], [80.872704, 31.0], [81.033699, 39.0], [85.028297, 128.0], [87.0075, 39.0], [89.023598, 49.0], [93.136497, 35.0], [99.007599, 258.0], [101.0597, 75.0], [103.002296, 110.0], [103.3339, 30.0], [113.059799, 398.0], [115.001602, 34.0], [115.075401, 370.0], [125.023201, 35.0], [129.018402, 388.0], [129.091003, 71.0], [131.033905, 44.0], [152.068405, 39.0], [157.0858, 110.0], [159.029099, 42.0], [175.023407, 69.0], [177.039703, 371.0], [187.124207, 36.0], [187.132797, 69.0], [195.050507, 116.0], [201.076004, 85.0], [201.093597, 51.0], [255.019699, 126.0], [275.221008, 33.0], [291.108185, 999.0], [291.180786, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 83.9475 Da; putative annotation: N/A; putative formula: C3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_6gi_neg:scan:10888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331131", "EXTRACTSCAN": "9592", "SCANS": "9592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0536-1190010010-82485ec8a323914e790a"}, "peaks": [[74.1035, 21.0], [75.858902, 20.0], [78.957497, 110.0], [85.029404, 20.0], [85.327797, 20.0], [86.057098, 24.0], [92.220001, 157.0], [92.840599, 27.0], [130.497498, 23.0], [152.9944, 350.0], [164.712997, 24.0], [174.166595, 25.0], [179.064102, 24.0], [222.9991, 238.0], [241.009705, 893.0], [255.230392, 879.0], [259.019806, 94.0], [281.245911, 999.0], [281.277313, 37.0], [297.034912, 143.0], [297.276886, 106.0], [315.0466, 37.0], [377.508392, 27.0], [391.2211, 69.0], [417.236694, 293.0], [520.493408, 39.0], [553.273193, 66.0], [579.288513, 238.0], [597.304321, 35.0], [835.527771, 453.0], [851.552673, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 230.1519 Da; putative annotation: N/A; putative formula: C12H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331132", "EXTRACTSCAN": "9593", "SCANS": "9593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9810000000-01ffd433eb76ca2ce279"}, "peaks": [[50.965401, 40.0], [53.201401, 34.0], [53.702599, 32.0], [57.0331, 106.0], [59.012501, 442.0], [71.012398, 249.0], [72.991699, 178.0], [73.028, 71.0], [73.646797, 40.0], [75.007301, 130.0], [85.028, 746.0], [87.007103, 80.0], [89.023201, 99.0], [91.805496, 75.0], [95.012398, 153.0], [95.552803, 46.0], [99.0075, 212.0], [99.080101, 135.0], [103.002197, 120.0], [113.023003, 717.0], [115.002098, 56.0], [117.018097, 57.0], [129.090698, 999.0], [131.033707, 44.0], [149.132797, 82.0], [152.700699, 43.0], [157.013199, 44.0], [167.143097, 208.0], [175.024506, 106.0], [193.0336, 84.0], [229.086807, 69.0], [229.143402, 227.0], [299.160889, 52.0], [405.173889, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 224.1051 Da; putative annotation: N/A; putative formula: C7H13N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:3782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331133", "EXTRACTSCAN": "9594", "SCANS": "9594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9650000000-f520c36dc7bd8cec25e7"}, "peaks": [[55.3307, 87.0], [57.0331, 152.0], [59.012402, 594.0], [62.0947, 91.0], [69.033798, 87.0], [71.012398, 552.0], [72.991699, 183.0], [73.028099, 100.0], [73.095497, 89.0], [75.007103, 261.0], [85.028, 999.0], [87.007301, 182.0], [89.022903, 177.0], [92.094803, 98.0], [95.012299, 229.0], [95.862602, 96.0], [99.007301, 267.0], [101.023003, 107.0], [103.002098, 123.0], [111.404503, 103.0], [113.023102, 938.0], [113.568497, 108.0], [118.898499, 95.0], [121.064003, 103.0], [123.043602, 158.0], [125.022598, 133.0], [129.018005, 164.0], [135.043701, 252.0], [137.059402, 124.0], [155.700897, 102.0], [173.650299, 124.0], [179.069702, 211.0], [179.106796, 196.0], [193.034698, 119.0], [204.823807, 124.0], [205.031693, 233.0], [210.739899, 121.0], [222.702393, 104.0], [223.007202, 159.0], [223.042297, 227.0], [223.060898, 303.0], [223.096695, 943.0], [253.003601, 110.0], [275.092285, 271.0], [319.082611, 175.0], [319.117615, 139.0], [399.139191, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 144.0389 Da; putative annotation: N/A; putative formula: C2H4N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331134", "EXTRACTSCAN": "9595", "SCANS": "9595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1235095000-6bc51d98376045728047"}, "peaks": [[89.028, 185.0], [101.028999, 79.0], [143.027802, 94.0], [161.047897, 66.0], [179.056396, 70.0], [203.051498, 280.0], [221.072098, 117.0], [309.111786, 92.0], [323.094696, 94.0], [341.114502, 532.0], [467.116089, 113.0], [503.138489, 176.0], [503.1716, 999.0], [647.214722, 766.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 252.078 Da; putative annotation: N/A; putative formula: C8H16N2O5S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331135", "EXTRACTSCAN": "9596", "SCANS": "9596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9810000000-c5921103f05c31986955"}, "peaks": [[55.022598, 125.0], [57.038399, 118.0], [59.015598, 844.0], [59.028, 131.0], [69.038696, 131.0], [71.016098, 936.0], [71.031601, 22.0], [73.029503, 256.0], [83.015198, 213.0], [85.031601, 585.0], [89.025002, 294.0], [95.014397, 63.0], [97.032501, 51.0], [99.0084, 352.0], [101.024399, 999.0], [101.046204, 106.0], [113.026299, 836.0], [119.0299, 170.0], [119.040298, 57.0], [119.051697, 113.0], [125.023804, 87.0], [131.035599, 89.0], [143.034302, 93.0], [148.047394, 126.0], [150.044006, 191.0], [159.025604, 327.0], [161.045502, 478.0], [185.043594, 35.0], [251.110504, 350.0], [251.124496, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 418.0303 Da; putative annotation: N/A; putative formula: C19H18N2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331136", "EXTRACTSCAN": "9597", "SCANS": "9597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0109300100-7a1babfeb143bfe2ea92"}, "peaks": [[89.025597, 41.0], [113.022202, 12.0], [119.0355, 31.0], [161.043106, 23.0], [179.055496, 115.0], [199.000504, 10.0], [259.02301, 10.0], [340.041595, 20.0], [341.1091, 999.0], [342.111206, 70.0], [343.10141, 13.0], [343.132507, 11.0], [379.064911, 231.0], [380.065308, 11.0], [416.994507, 11.0], [417.020905, 146.0], [417.127594, 14.0], [477.046509, 213.0], [477.076813, 17.0], [478.046387, 10.0], [489.041199, 46.0], [519.058594, 21.0], [531.046875, 36.0], [531.069092, 11.0], [579.08728, 12.0], [759.142273, 238.0], [759.227783, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 260.1621 Da; putative annotation: N/A; putative formula: C13H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331137", "EXTRACTSCAN": "9598", "SCANS": "9598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9300000000-0de83e0c224c0144f162"}, "peaks": [[55.017502, 11.0], [57.033298, 11.0], [58.004799, 46.0], [59.012501, 999.0], [71.012398, 481.0], [72.9916, 68.0], [73.028099, 10.0], [83.012398, 38.0], [85.028, 101.0], [87.007401, 24.0], [89.023003, 946.0], [95.012497, 37.0], [101.016098, 10.0], [101.023003, 452.0], [113.023003, 263.0], [119.0336, 273.0], [131.034195, 18.0], [141.128098, 12.0], [143.033997, 12.0], [149.045303, 10.0], [169.121597, 39.0], [187.133301, 54.0], [243.138901, 11.0], [349.193787, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 310.105 Da; putative annotation: N/A; putative formula: C15H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331138", "EXTRACTSCAN": "9599", "SCANS": "9599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5920100000-d9153bf33b5f9601900c"}, "peaks": [[57.3517, 40.0], [59.012402, 218.0], [59.466301, 38.0], [60.978901, 40.0], [61.986801, 110.0], [65.321404, 39.0], [71.012398, 299.0], [83.011902, 43.0], [84.967697, 45.0], [85.028, 186.0], [89.023201, 308.0], [91.801201, 55.0], [95.012199, 51.0], [101.022903, 236.0], [109.027901, 44.0], [111.070702, 40.0], [113.0233, 255.0], [119.033203, 71.0], [123.0438, 111.0], [125.023003, 86.0], [135.0439, 226.0], [150.030899, 362.0], [151.038696, 999.0], [155.169296, 48.0], [161.044296, 58.0], [181.423492, 47.0], [188.2332, 47.0], [253.070801, 761.0], [327.109406, 288.0], [407.849792, 56.0], [469.662415, 52.0], [477.738098, 49.0], [489.162903, 136.0], [578.046814, 51.0], [588.481201, 45.0], [589.08667, 46.0], [651.21521, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 126.0679 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:2376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331139", "EXTRACTSCAN": "9600", "SCANS": "9600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9602000000-13ecbe93cefe6645329a"}, "peaks": [[55.018101, 56.0], [57.033798, 48.0], [58.005199, 100.0], [59.013199, 490.0], [61.777302, 33.0], [71.013298, 999.0], [72.444099, 32.0], [72.992599, 115.0], [73.029099, 139.0], [80.133202, 32.0], [83.013496, 83.0], [85.029198, 289.0], [87.008499, 50.0], [89.024101, 510.0], [94.995003, 65.0], [95.013702, 75.0], [95.050102, 46.0], [96.960098, 360.0], [99.008797, 63.0], [101.024399, 546.0], [106.949097, 36.0], [107.0504, 40.0], [113.024498, 335.0], [119.035103, 247.0], [125.024399, 146.0], [125.0606, 73.0], [137.0242, 87.0], [143.034897, 46.0], [143.071503, 46.0], [151.039001, 42.0], [157.050705, 54.0], [159.029999, 73.0], [161.045502, 613.0], [179.055405, 89.0], [305.069092, 393.0], [305.123688, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 236.1056 Da; putative annotation: N/A; putative formula: C14H20O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_9NEG:scan:4963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331140", "EXTRACTSCAN": "9601", "SCANS": "9601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3900400000-f11271571f6be33b340e"}, "peaks": [[51.4086, 28.0], [51.717499, 31.0], [56.017399, 36.0], [66.776802, 33.0], [69.838303, 37.0], [71.013603, 121.0], [73.029198, 135.0], [75.008598, 46.0], [75.558998, 32.0], [85.029297, 143.0], [87.008598, 77.0], [96.816498, 37.0], [99.008598, 56.0], [99.319504, 31.0], [113.024399, 188.0], [123.4394, 36.0], [126.502602, 34.0], [129.019196, 115.0], [134.712006, 37.0], [159.029602, 41.0], [173.473099, 147.0], [177.031998, 58.0], [177.040802, 979.0], [182.486893, 32.0], [187.835403, 35.0], [191.107895, 268.0], [195.0513, 79.0], [199.963394, 41.0], [277.108795, 58.0], [395.135315, 75.0], [413.143707, 999.0], [413.218811, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 62.0015 Da; putative annotation: N/A; putative formula: C2H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331141", "EXTRACTSCAN": "9602", "SCANS": "9602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-e085e1bcfc0e0795dbdc"}, "peaks": [[92.051003, 34.0], [93.9095, 144.0], [93.916496, 12.0], [94.058998, 12.0], [94.066597, 182.0], [107.0382, 20.0], [120.046204, 15.0], [122.061699, 999.0], [124.891998, 14.0], [125.899399, 15.0], [137.899597, 276.0], [138.056396, 27.0], [138.907303, 35.0], [140.071701, 28.0], [143.910095, 13.0], [166.051697, 499.0], [184.062393, 70.0], [210.040802, 27.0], [228.0522, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propan-2-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 56.0281 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331142", "EXTRACTSCAN": "9603", "SCANS": "9603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-3b5641ed64d6bfbe4d1e"}, "peaks": [[51.372398, 10.0], [57.034801, 999.0], [59.014099, 691.0], [59.017899, 29.0], [69.035301, 16.0], [69.8209, 12.0], [71.014198, 200.0], [71.812798, 13.0], [73.029701, 303.0], [83.014297, 55.0], [85.0299, 29.0], [89.024803, 224.0], [95.050003, 14.0], [97.0298, 12.0], [97.0662, 13.0], [99.045502, 790.0], [99.053802, 18.0], [101.024902, 525.0], [102.949402, 37.0], [113.024803, 143.0], [113.061798, 40.0], [119.0354, 70.0], [123.045799, 177.0], [125.025002, 242.0], [130.533005, 13.0], [131.035507, 28.0], [141.056198, 76.0], [143.035904, 36.0], [146.939499, 67.0], [153.0569, 30.0], [156.918106, 24.0], [161.046494, 63.0], [174.879501, 25.0], [179.039093, 14.0], [179.057297, 49.0], [181.090897, 12.0], [183.651199, 13.0], [197.119797, 30.0], [218.870697, 32.0], [236.882202, 21.0], [241.109299, 37.0], [259.118896, 34.0], [287.01059, 12.0], [313.051086, 15.0], [377.184814, 17.0], [421.029602, 29.0], [421.16861, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 147.0699 Da; putative annotation: N/A; putative formula: C9H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331143", "EXTRACTSCAN": "9604", "SCANS": "9604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9500000000-3020566691851495635e"}, "peaks": [[55.019402, 12.0], [59.014099, 999.0], [71.009102, 12.0], [71.014198, 423.0], [73.0298, 46.0], [83.014397, 32.0], [85.0299, 73.0], [87.009102, 14.0], [89.024803, 642.0], [95.014503, 26.0], [99.009598, 13.0], [101.016403, 17.0], [101.024902, 435.0], [113.025002, 226.0], [119.035599, 214.0], [119.046799, 11.0], [119.051598, 14.0], [131.035995, 15.0], [143.0354, 11.0], [146.061295, 13.0], [149.046204, 17.0], [161.047394, 25.0], [162.057205, 21.0], [164.046097, 13.0], [164.072403, 408.0], [164.090195, 12.0], [179.056198, 10.0], [189.068604, 15.0], [279.859314, 10.0], [307.823212, 12.0], [308.0672, 54.0], [325.8927, 16.0], [326.080994, 12.0], [326.125305, 58.0], [326.187408, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 162.0538 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_M_NEG_MS2_rep1:scan:877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331144", "EXTRACTSCAN": "9605", "SCANS": "9605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r03-8904000000-a6d82831d0e6e8f9666d"}, "peaks": [[59.013599, 600.0], [61.988201, 448.0], [71.013901, 590.0], [72.993202, 79.0], [73.029602, 268.0], [75.008797, 26.0], [78.919098, 43.0], [78.959099, 60.0], [80.965202, 24.0], [81.034599, 24.0], [83.014, 138.0], [85.029503, 279.0], [87.008904, 88.0], [89.024498, 357.0], [95.014, 64.0], [96.960098, 161.0], [97.029503, 60.0], [99.008904, 110.0], [101.024498, 999.0], [109.029503, 90.0], [110.9758, 24.0], [111.008797, 43.0], [113.024597, 384.0], [119.035202, 108.0], [125.024498, 25.0], [127.040298, 108.0], [129.019394, 65.0], [131.035202, 55.0], [143.034897, 76.0], [145.050797, 76.0], [155.0354, 83.0], [159.030701, 47.0], [161.0457, 237.0], [163.061798, 69.0], [179.056702, 42.0], [193.054993, 31.0], [193.072006, 898.0], [205.071899, 53.0], [217.0728, 45.0], [221.046097, 25.0], [233.114304, 133.0], [243.100204, 24.0], [309.1203, 101.0], [309.156586, 39.0], [311.082001, 70.0], [317.135986, 225.0], [319.103699, 312.0], [355.027008, 32.0], [355.070892, 237.0], [355.123505, 879.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:1683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331145", "EXTRACTSCAN": "9606", "SCANS": "9606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3401910000-5a5663cd08a80b29aac6"}, "peaks": [[59.013199, 38.0], [71.013397, 86.0], [78.166702, 11.0], [87.112297, 10.0], [89.0242, 167.0], [99.008698, 38.0], [101.024399, 103.0], [113.024399, 43.0], [119.035202, 25.0], [131.035004, 38.0], [149.045502, 124.0], [161.024597, 44.0], [161.045807, 26.0], [167.0345, 15.0], [185.659195, 12.0], [191.055801, 26.0], [193.0504, 33.0], [223.061401, 38.0], [233.065094, 12.0], [251.077805, 15.0], [253.073196, 14.0], [311.102112, 14.0], [319.692688, 11.0], [331.176788, 26.0], [361.09259, 55.0], [365.024689, 11.0], [433.150909, 30.0], [463.218597, 999.0], [523.14563, 18.0], [523.212891, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 118.0265 Da; putative annotation: L-threonic acid - 30.0 eV; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_4_5ul:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331146", "EXTRACTSCAN": "9607", "SCANS": "9607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-6790000000-78f07004a67f698b3951"}, "peaks": [[59.012798, 249.0], [66.827202, 22.0], [68.511597, 24.0], [70.598198, 23.0], [71.012802, 137.0], [72.224602, 20.0], [73.028503, 63.0], [75.007698, 97.0], [85.028397, 41.0], [89.0233, 281.0], [92.5411, 31.0], [97.028603, 27.0], [97.050697, 28.0], [101.0233, 155.0], [113.0233, 96.0], [115.0392, 33.0], [117.018303, 256.0], [117.064796, 22.0], [119.034103, 181.0], [127.0392, 32.0], [129.018097, 39.0], [135.065308, 37.0], [139.168304, 23.0], [141.018295, 265.0], [147.194199, 26.0], [179.055206, 38.0], [199.469101, 24.0], [207.053497, 23.0], [217.071198, 173.0], [268.446899, 26.0], [275.083893, 24.0], [279.072205, 48.0], [297.082397, 999.0], [297.118805, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 352.0675 Da; putative annotation: Digalacturonic acid; putative formula: C12H16O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B4:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331147", "EXTRACTSCAN": "9608", "SCANS": "9608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-5900000000-e98f237aeec01481616b"}, "peaks": [[50.919201, 24.0], [59.014099, 123.0], [71.014297, 76.0], [72.993401, 255.0], [73.0298, 320.0], [85.0298, 342.0], [87.009102, 856.0], [87.015999, 30.0], [89.025101, 43.0], [95.014503, 42.0], [99.009201, 56.0], [101.024696, 154.0], [103.004303, 55.0], [103.040802, 71.0], [111.009598, 29.0], [113.024902, 534.0], [115.003998, 243.0], [115.040199, 35.0], [128.324005, 24.0], [129.019897, 66.0], [131.035599, 398.0], [139.040298, 29.0], [142.686905, 24.0], [143.0354, 45.0], [157.014999, 281.0], [175.010803, 18.0], [175.025604, 999.0], [193.036499, 319.0], [256.089905, 26.0], [291.036591, 31.0], [307.067688, 32.0], [333.053711, 22.0], [351.058105, 287.0], [411.739502, 26.0], [422.699799, 25.0], [467.067688, 39.0], [527.083679, 67.0], [527.189026, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 458.1938 Da; putative annotation: Platyphylloside; putative formula: C25H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_E6:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331148", "EXTRACTSCAN": "9609", "SCANS": "9609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7900000000-659010a74442f1136369"}, "peaks": [[52.966301, 42.0], [54.172001, 48.0], [55.127499, 47.0], [55.194302, 51.0], [59.013302, 292.0], [71.013298, 297.0], [71.914803, 51.0], [73.029404, 64.0], [85.007401, 66.0], [89.024002, 999.0], [92.320801, 51.0], [98.803398, 59.0], [99.008499, 170.0], [101.024399, 377.0], [113.0243, 198.0], [131.035004, 467.0], [136.041107, 55.0], [149.045593, 981.0], [175.919495, 54.0], [189.092606, 112.0], [191.055893, 412.0], [295.134613, 128.0], [327.230286, 58.0], [496.561615, 61.0], [506.678192, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 192.0636 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331149", "EXTRACTSCAN": "9610", "SCANS": "9610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m0i-7911000000-7dc41c92e014c2fb2200"}, "peaks": [[57.033298, 27.0], [59.0126, 701.0], [59.140499, 19.0], [62.691502, 17.0], [69.033302, 39.0], [71.012604, 615.0], [73.028297, 287.0], [75.007599, 81.0], [80.222198, 19.0], [81.033302, 28.0], [83.012604, 70.0], [83.049103, 57.0], [85.028198, 365.0], [87.007599, 46.0], [89.023201, 999.0], [92.966003, 20.0], [95.012703, 57.0], [97.028397, 66.0], [99.0075, 97.0], [99.044098, 46.0], [101.0233, 876.0], [101.346603, 19.0], [101.568497, 24.0], [109.028297, 73.0], [111.007599, 31.0], [113.0233, 636.0], [115.039101, 56.0], [119.033798, 206.0], [125.023399, 59.0], [127.038902, 237.0], [129.018494, 25.0], [131.033905, 257.0], [143.033997, 125.0], [145.049698, 279.0], [149.044601, 133.0], [161.044693, 335.0], [161.051498, 18.0], [163.060501, 152.0], [175.060898, 25.0], [179.055405, 239.0], [191.055405, 43.0], [193.071198, 664.0], [205.071503, 71.0], [214.804001, 258.0], [214.817093, 326.0], [214.826294, 24.0], [221.066299, 230.0], [235.082504, 46.0], [280.203888, 19.0], [325.114288, 807.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 324.1213 Da; putative annotation: N/A; putative formula: C19H21N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098421_n:scan:1079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331150", "EXTRACTSCAN": "9611", "SCANS": "9611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-8910000000-4622696a919aefe5fa03"}, "peaks": [[50.848202, 43.0], [54.434898, 35.0], [57.0331, 130.0], [59.012402, 641.0], [59.0672, 34.0], [59.428398, 39.0], [59.744099, 39.0], [62.5686, 42.0], [63.145302, 39.0], [69.073997, 41.0], [71.012398, 814.0], [73.027901, 106.0], [79.058296, 42.0], [81.032997, 81.0], [83.012604, 50.0], [85.028, 105.0], [89.023003, 951.0], [97.027901, 57.0], [99.007202, 48.0], [99.0438, 278.0], [99.080101, 103.0], [101.023003, 255.0], [103.038902, 78.0], [113.023201, 222.0], [125.0233, 380.0], [131.033295, 230.0], [132.136795, 49.0], [133.064697, 180.0], [137.0233, 92.0], [143.033707, 74.0], [145.085907, 999.0], [147.064804, 64.0], [149.044403, 289.0], [152.010696, 44.0], [161.045395, 67.0], [167.033493, 216.0], [167.070999, 100.0], [181.086197, 382.0], [191.054901, 85.0], [235.969498, 42.0], [237.010193, 46.0], [262.305389, 49.0], [263.156799, 47.0], [293.087494, 400.0], [311.151611, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00175 PE 34:1 (delta mass: 67.9855 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "784.509000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_53.109:scan:2577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331151", "EXTRACTSCAN": "9612", "SCANS": "9612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0090000800-e88af494c63f1731133c"}, "peaks": [[140.013596, 11.0], [196.038895, 12.0], [253.219101, 24.0], [255.232101, 435.0], [281.248505, 823.0], [283.262207, 11.0], [452.276306, 42.0], [478.287994, 12.0], [716.518921, 999.0], [784.507324, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 378.1893 Da; putative annotation: N/A; putative formula: C17H30O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331152", "EXTRACTSCAN": "9613", "SCANS": "9613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-4901000000-48cf6e59807bfe0f41e3"}, "peaks": [[59.012501, 497.0], [68.198303, 93.0], [71.012604, 199.0], [73.028099, 95.0], [85.027901, 110.0], [89.023003, 298.0], [89.391502, 42.0], [96.999298, 44.0], [101.023003, 231.0], [103.038696, 378.0], [119.0336, 126.0], [126.587402, 48.0], [127.039101, 51.0], [138.374802, 35.0], [145.049194, 99.0], [161.021805, 50.0], [163.059998, 999.0], [169.122406, 603.0], [173.045502, 65.0], [186.017502, 42.0], [226.699005, 35.0], [230.0224, 41.0], [231.982498, 32.0], [294.542114, 38.0], [327.415802, 38.0], [331.176392, 291.0], [449.706696, 46.0], [454.511688, 43.0], [495.246613, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 648.3525 Da; putative annotation: N/A; putative formula: C37H60OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331153", "EXTRACTSCAN": "9614", "SCANS": "9614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w30-5910000300-3e56dfefbfce146c3654"}, "peaks": [[59.009899, 15.0], [59.012501, 215.0], [70.560097, 15.0], [71.012604, 261.0], [73.025002, 16.0], [73.028297, 179.0], [77.7202, 14.0], [81.033096, 17.0], [83.012299, 64.0], [85.028099, 37.0], [87.007401, 29.0], [89.023201, 352.0], [95.012398, 19.0], [97.028198, 105.0], [101.023201, 999.0], [103.038803, 85.0], [113.023399, 142.0], [115.038696, 43.0], [119.033997, 126.0], [125.023102, 21.0], [131.033905, 34.0], [143.024399, 21.0], [143.034103, 205.0], [145.050095, 26.0], [161.0448, 309.0], [163.060303, 237.0], [179.054596, 41.0], [205.070999, 196.0], [228.029404, 18.0], [247.082901, 154.0], [272.984009, 15.0], [296.958099, 15.0], [325.112488, 18.0], [396.238892, 15.0], [410.75589, 13.0], [447.88269, 14.0], [531.444885, 14.0], [671.615417, 18.0], [783.417725, 814.0], [829.425476, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chamaechromone (delta mass: 1085.2389 Da; putative annotation: N/A; putative formula: C45H51N9O15S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1626.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_RG2_01_3184:scan:305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331154", "EXTRACTSCAN": "9615", "SCANS": "9615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0958080000-946928398a2c310b4989"}, "peaks": [[83.011803, 13.0], [108.989502, 14.0], [123.011902, 20.0], [125.023598, 648.0], [126.028099, 49.0], [146.037704, 104.0], [151.001297, 117.0], [152.013397, 18.0], [162.030701, 29.0], [163.036407, 14.0], [189.066406, 15.0], [189.2117, 13.0], [190.023407, 26.0], [191.0336, 28.0], [197.060303, 185.0], [198.033707, 14.0], [198.062607, 14.0], [208.203506, 15.0], [217.012695, 214.0], [218.020004, 33.0], [219.025696, 17.0], [231.072601, 16.0], [233.042892, 50.0], [244.041, 39.0], [257.048004, 25.0], [259.024414, 34.0], [273.034393, 14.0], [275.065796, 18.0], [276.027588, 49.0], [298.046906, 140.0], [299.051788, 143.0], [300.065186, 17.0], [314.042908, 93.0], [314.105286, 14.0], [315.055389, 27.0], [325.038788, 31.0], [342.036804, 143.0], [343.045898, 793.0], [344.049408, 57.0], [359.098389, 18.0], [371.091492, 17.0], [389.0961, 41.0], [390.105194, 47.0], [415.084991, 51.0], [416.077087, 19.0], [431.114502, 27.0], [498.141815, 19.0], [541.112305, 999.0], [542.117676, 212.0], [543.122192, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 324.0355 Da; putative annotation: N/A; putative formula: C12H4N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN24b:scan:1970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331155", "EXTRACTSCAN": "9616", "SCANS": "9616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3901000000-cd67e100c1998c0594fe"}, "peaks": [[54.982899, 10.0], [55.630699, 10.0], [57.0331, 26.0], [60.519001, 10.0], [69.383301, 12.0], [71.012299, 12.0], [78.957397, 240.0], [85.027901, 130.0], [87.007004, 221.0], [92.190903, 31.0], [96.968002, 159.0], [111.007202, 999.0], [111.018898, 49.0], [113.022598, 18.0], [129.017807, 59.0], [150.978394, 23.0], [173.007904, 52.0], [191.000793, 31.0], [191.018707, 985.0], [191.036804, 26.0], [211.000504, 247.0], [323.0289, 347.0], [404.382294, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 79.9599 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC5-0803-NEG:scan:2045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331156", "EXTRACTSCAN": "9617", "SCANS": "9617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-9364000000-0b944498ba3b635b3507"}, "peaks": [[78.958, 280.0], [87.005096, 55.0], [96.968102, 999.0], [138.978302, 372.0], [176.930801, 105.0], [210.992798, 143.0], [229.009796, 775.0], [308.961212, 693.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 97.9421 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.965000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331157", "EXTRACTSCAN": "9618", "SCANS": "9618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9020000000-ebddd731a28176154ae0"}, "peaks": [[78.958702, 40.0], [96.959999, 999.0], [138.980103, 38.0], [168.990204, 23.0], [198.995605, 26.0], [241.016098, 25.0], [259.02121, 254.0], [356.992004, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 72.0228 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:2227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331158", "EXTRACTSCAN": "9619", "SCANS": "9619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-9151000000-be0246ab39d6f59fe1fa"}, "peaks": [[78.959396, 610.0], [78.968597, 62.0], [96.968201, 999.0], [168.989899, 202.0], [210.993103, 251.0], [211.010498, 377.0], [229.003204, 52.0], [229.014603, 419.0], [301.039215, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 528.162 Da; putative annotation: N/A; putative formula: C32H24N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1055.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_53RZM_BESC-56-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run569:scan:2184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331159", "EXTRACTSCAN": "9620", "SCANS": "9620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0900382000-02b8fa607fdad60539e3"}, "peaks": [[109.029503, 53.0], [111.045097, 87.0], [121.029503, 435.0], [123.045197, 150.0], [137.024399, 162.0], [155.035095, 208.0], [161.045593, 30.0], [202.078796, 30.0], [285.098114, 20.0], [317.087708, 22.0], [389.124207, 11.0], [405.11911, 120.0], [421.114288, 17.0], [423.1297, 277.0], [509.145294, 41.0], [527.155518, 999.0], [561.161011, 36.0], [631.18158, 201.0], [665.187317, 72.0], [769.212219, 10.0], [1055.316528, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 542.1667 Da; putative annotation: N/A; putative formula: C23H31N2O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331160", "EXTRACTSCAN": "9621", "SCANS": "9621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl9-7900000000-0b838c47803139a11ee4"}, "peaks": [[59.012798, 531.0], [71.012901, 999.0], [73.028603, 527.0], [85.028503, 516.0], [87.006897, 152.0], [89.0233, 771.0], [101.0233, 873.0], [113.023102, 640.0], [125.023399, 157.0], [125.462799, 195.0], [128.034103, 449.0], [131.033905, 986.0], [135.894394, 144.0], [136.031693, 158.0], [137.463394, 155.0], [149.044601, 302.0], [191.057098, 221.0], [316.604187, 151.0], [347.552795, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 589.2379 Da; putative annotation: N/A; putative formula: C40H27N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "738.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331161", "EXTRACTSCAN": "9622", "SCANS": "9622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901100000-32a9bd1008c74c24473e"}, "peaks": [[59.012901, 154.0], [71.012901, 232.0], [82.157501, 51.0], [85.028503, 77.0], [89.023499, 222.0], [96.204399, 56.0], [96.211502, 53.0], [101.0242, 87.0], [102.401901, 49.0], [113.023399, 259.0], [124.939301, 56.0], [128.034698, 152.0], [131.034607, 238.0], [147.044693, 160.0], [164.070999, 999.0], [177.076294, 95.0], [203.054398, 59.0], [291.887695, 61.0], [309.118591, 434.0], [423.154999, 80.0], [441.161407, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 500.1775 Da; putative annotation: N/A; putative formula: C37H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331162", "EXTRACTSCAN": "9623", "SCANS": "9623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9825100000-57a2ee892c5fb03a6baf"}, "peaks": [[59.012901, 457.0], [68.5812, 229.0], [71.0131, 899.0], [73.037498, 199.0], [80.065598, 189.0], [87.008102, 264.0], [89.023499, 805.0], [101.023804, 408.0], [113.023697, 629.0], [120.261902, 207.0], [128.034302, 999.0], [131.034103, 647.0], [204.130203, 235.0], [207.087296, 591.0], [306.185486, 322.0], [321.11911, 288.0], [322.125488, 214.0], [339.130615, 927.0], [471.171997, 519.0], [509.030792, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: guanine|2-amino-3,7-dihydropurin-6-one (delta mass: 132.0026 Da; putative annotation: N/A; putative formula: C2H5N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331163", "EXTRACTSCAN": "9624", "SCANS": "9624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0910000000-428e9452c948dd1f7091"}, "peaks": [[65.998596, 28.0], [66.009903, 90.0], [72.0093, 11.0], [73.040703, 13.0], [78.009697, 17.0], [82.0411, 22.0], [107.036499, 59.0], [107.050102, 10.0], [108.020401, 79.0], [126.031097, 212.0], [128.035507, 37.0], [129.038895, 23.0], [133.015701, 458.0], [150.042297, 999.0], [151.026093, 24.0], [238.064194, 14.0], [281.969391, 16.0], [282.044891, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 280.0655 Da; putative annotation: N/A; putative formula: C17H13O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331164", "EXTRACTSCAN": "9625", "SCANS": "9625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9401000000-3e5166e6ea0508e64948"}, "peaks": [[55.018902, 82.0], [56.011101, 34.0], [57.034698, 79.0], [58.006001, 57.0], [59.013901, 974.0], [66.786797, 38.0], [71.014, 999.0], [71.610802, 37.0], [72.254303, 36.0], [72.993301, 94.0], [73.0298, 56.0], [83.014198, 85.0], [85.0298, 217.0], [87.009102, 48.0], [89.024597, 724.0], [95.013901, 57.0], [101.024498, 673.0], [113.024696, 264.0], [119.035103, 417.0], [142.028, 42.0], [143.035202, 64.0], [149.046494, 37.0], [161.0466, 73.0], [179.050995, 159.0], [198.278595, 41.0], [207.071701, 175.0], [330.64801, 37.0], [350.878906, 45.0], [369.088806, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 408.0465 Da; putative annotation: N/A; putative formula: C26H16O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331165", "EXTRACTSCAN": "9626", "SCANS": "9626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kor-9811000000-7fee734d9a78f12f859e"}, "peaks": [[55.019001, 72.0], [55.503601, 36.0], [57.0345, 50.0], [58.006199, 55.0], [59.013802, 760.0], [67.464996, 39.0], [71.013901, 894.0], [72.993202, 64.0], [73.029701, 181.0], [77.134399, 34.0], [83.014, 97.0], [85.029602, 168.0], [87.009003, 81.0], [89.024498, 495.0], [89.302399, 29.0], [94.090401, 31.0], [95.013901, 59.0], [97.029701, 150.0], [99.008698, 55.0], [101.024498, 784.0], [113.024399, 238.0], [115.039497, 49.0], [119.035103, 295.0], [125.024902, 46.0], [131.035797, 46.0], [143.035095, 153.0], [158.263702, 31.0], [161.045502, 317.0], [179.050705, 999.0], [179.536301, 34.0], [213.820404, 111.0], [221.045898, 378.0], [304.821198, 94.0], [383.066406, 583.0], [466.966095, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 405.1246 Da; putative annotation: N/A; putative formula: C20H23NO6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "746.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331166", "EXTRACTSCAN": "9627", "SCANS": "9627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0904000000-4226ec812bc1d7e1bd2b"}, "peaks": [[61.986301, 32.0], [71.011803, 12.0], [73.026199, 15.0], [89.021797, 30.0], [97.029503, 10.0], [101.020599, 70.0], [102.028801, 12.0], [115.040398, 12.0], [119.032799, 14.0], [143.032196, 63.0], [161.044495, 999.0], [162.046494, 148.0], [163.049896, 72.0], [164.049194, 11.0], [179.056793, 306.0], [180.056793, 49.0], [181.059494, 33.0], [263.07901, 78.0], [264.080688, 18.0], [281.091003, 34.0], [282.086212, 20.0], [341.109497, 623.0], [342.109497, 163.0], [343.110992, 84.0], [344.119202, 35.0], [401.134399, 24.0], [403.138214, 14.0], [404.106598, 40.0], [683.227295, 31.0], [686.242798, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 352.1003 Da; putative annotation: N/A; putative formula: C18H26O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:25:scan:406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331167", "EXTRACTSCAN": "9628", "SCANS": "9628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h91-7921002000-cf5678baecebca22b186"}, "peaks": [[71.014, 812.0], [73.029503, 172.0], [83.014397, 131.0], [85.030098, 129.0], [87.009399, 104.0], [89.025101, 805.0], [91.916298, 48.0], [95.014503, 132.0], [97.0308, 81.0], [99.009804, 64.0], [101.025398, 999.0], [113.025703, 637.0], [119.036003, 292.0], [131.035995, 69.0], [143.034698, 198.0], [147.495605, 60.0], [161.044205, 472.0], [166.012497, 53.0], [179.054794, 308.0], [196.260101, 69.0], [215.746506, 56.0], [221.065704, 718.0], [261.321014, 59.0], [310.065796, 61.0], [323.098785, 226.0], [358.812988, 65.0], [647.202393, 966.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 270.1464 Da; putative annotation: N/A; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:7884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331168", "EXTRACTSCAN": "9629", "SCANS": "9629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-6920000000-14adab3829a3e39cb3b8"}, "peaks": [[57.033901, 34.0], [59.013199, 293.0], [71.013298, 871.0], [73.028999, 217.0], [83.013496, 63.0], [84.978897, 25.0], [85.029099, 252.0], [87.008499, 53.0], [89.024101, 558.0], [91.913803, 77.0], [95.013603, 78.0], [99.008698, 110.0], [101.021004, 61.0], [101.0242, 741.0], [102.027802, 32.0], [103.872498, 25.0], [113.024399, 437.0], [113.060898, 35.0], [119.035103, 183.0], [125.024399, 109.0], [143.035095, 82.0], [147.810196, 29.0], [149.045502, 38.0], [153.092102, 48.0], [159.029999, 182.0], [161.045502, 999.0], [162.048996, 54.0], [165.092194, 42.0], [169.014297, 82.0], [171.370499, 30.0], [179.056396, 128.0], [179.107697, 244.0], [180.111206, 53.0], [187.113205, 31.0], [191.035507, 30.0], [203.790604, 26.0], [205.123199, 292.0], [205.379303, 27.0], [206.126999, 35.0], [215.917206, 29.0], [216.518997, 29.0], [222.555801, 33.0], [223.134003, 499.0], [224.137802, 77.0], [225.150101, 34.0], [305.031189, 43.0], [309.846985, 33.0], [313.072205, 49.0], [387.201904, 214.0], [391.940796, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 92.0467 Da; putative annotation: N/A; putative formula: C4H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:8481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331169", "EXTRACTSCAN": "9630", "SCANS": "9630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6796100000-cc1908439a80bb4897ca"}, "peaks": [[57.012901, 16.0], [57.033901, 21.0], [59.013199, 40.0], [64.049797, 17.0], [66.956001, 17.0], [68.240997, 16.0], [69.1912, 18.0], [71.013298, 32.0], [72.356201, 16.0], [77.971901, 17.0], [81.990898, 18.0], [83.049797, 464.0], [84.053001, 32.0], [89.024101, 19.0], [91.039902, 56.0], [91.912201, 22.0], [91.914803, 57.0], [109.029404, 117.0], [109.491898, 19.0], [121.029404, 454.0], [121.603203, 20.0], [122.032799, 32.0], [127.343498, 21.0], [131.134705, 19.0], [147.045197, 133.0], [169.014206, 65.0], [179.070999, 96.0], [182.646896, 19.0], [193.033798, 21.0], [195.365997, 22.0], [205.086807, 999.0], [206.089996, 143.0], [206.830994, 22.0], [217.0867, 21.0], [227.035095, 71.0], [313.035492, 25.0], [321.076813, 38.0], [322.706604, 22.0], [327.123505, 667.0], [328.126495, 136.0], [367.740387, 21.0], [389.016113, 23.0], [416.638, 24.0], [419.170288, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 340.1522 Da; putative annotation: N/A; putative formula: C17H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:4351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331170", "EXTRACTSCAN": "9631", "SCANS": "9631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9661300000-ab029a59045706567b70"}, "peaks": [[58.0047, 80.0], [59.012501, 723.0], [69.033302, 115.0], [69.830498, 319.0], [71.012398, 674.0], [73.028297, 78.0], [74.1604, 57.0], [83.012604, 94.0], [83.049202, 64.0], [85.027802, 77.0], [89.022903, 496.0], [96.781303, 73.0], [97.028297, 110.0], [99.0075, 89.0], [101.022903, 92.0], [104.161301, 66.0], [113.023201, 146.0], [125.022797, 383.0], [127.758499, 58.0], [131.0336, 78.0], [139.0746, 57.0], [143.033005, 64.0], [147.043304, 142.0], [149.044495, 214.0], [149.095795, 676.0], [183.100601, 64.0], [189.258102, 59.0], [191.055496, 100.0], [199.038895, 57.0], [233.065704, 225.0], [271.023407, 95.0], [284.032288, 475.0], [285.041199, 355.0], [293.087799, 999.0], [299.993286, 76.0], [300.028015, 167.0], [313.613312, 64.0], [336.232697, 64.0], [342.7659, 61.0], [443.190613, 152.0], [489.103485, 588.0], [489.166595, 87.0], [489.233398, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 149.8162 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.841000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:5781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331171", "EXTRACTSCAN": "9632", "SCANS": "9632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-39be850ddc0d5078430e"}, "peaks": [[51.0224, 13.0], [57.033001, 29.0], [59.009102, 13.0], [59.012299, 212.0], [71.012299, 70.0], [72.991302, 21.0], [75.007103, 96.0], [85.027802, 385.0], [87.007004, 40.0], [89.022598, 25.0], [95.0121, 158.0], [99.007004, 152.0], [103.001999, 69.0], [110.939201, 152.0], [112.936203, 296.0], [113.022598, 999.0], [115.001602, 26.0], [117.017601, 65.0], [129.017197, 37.0], [157.012695, 16.0], [175.022903, 250.0], [221.128204, 17.0], [286.9711, 80.0], [288.968414, 134.0], [324.945007, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 704.3626 Da; putative annotation: N/A; putative formula: C48H44N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:12939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331172", "EXTRACTSCAN": "9633", "SCANS": "9633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m0i-9820000000-11fcd79e5e164868d73a"}, "peaks": [[51.0765, 49.0], [59.013199, 693.0], [59.7244, 61.0], [63.8172, 57.0], [66.150703, 56.0], [71.011597, 68.0], [71.013199, 394.0], [73.028702, 101.0], [73.727203, 57.0], [80.548103, 65.0], [86.072304, 60.0], [87.0084, 154.0], [87.6091, 65.0], [88.579597, 68.0], [89.024101, 999.0], [95.4981, 60.0], [101.0242, 930.0], [113.024399, 365.0], [119.034897, 278.0], [123.1847, 68.0], [125.024399, 214.0], [131.034805, 149.0], [142.231598, 64.0], [143.034805, 144.0], [161.045502, 214.0], [172.018906, 60.0], [179.056198, 265.0], [183.401993, 63.0], [190.231705, 75.0], [221.066895, 120.0], [221.841705, 60.0], [224.142303, 65.0], [273.207886, 78.0], [277.217285, 301.0], [278.220306, 89.0], [287.218903, 74.0], [325.819611, 71.0], [494.523102, 75.0], [535.736816, 81.0], [559.187805, 123.0], [560.18042, 81.0], [775.646484, 103.0], [827.839783, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 516.1869 Da; putative annotation: N/A; putative formula: C25H24N8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_43RM_BESC-388-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run720:scan:2924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331173", "EXTRACTSCAN": "9634", "SCANS": "9634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900110000-da734bdb97fa3171babc"}, "peaks": [[134.037399, 127.0], [149.060898, 72.0], [178.027206, 102.0], [193.050598, 999.0], [202.078796, 107.0], [202.101196, 11.0], [441.133789, 25.0], [456.158112, 17.0], [471.181213, 141.0], [515.171021, 235.0], [709.228027, 68.0], [709.379395, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 133.0345 Da; putative annotation: N/A; putative formula: C8H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331174", "EXTRACTSCAN": "9635", "SCANS": "9635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-076d28a0ed601004ebd9"}, "peaks": [[59.015099, 12.0], [71.0158, 19.0], [89.027702, 152.0], [101.016098, 15.0], [101.024597, 15.0], [113.024597, 49.0], [115.002296, 66.0], [119.033401, 34.0], [124.005798, 17.0], [132.012604, 454.0], [132.030594, 999.0], [132.044098, 53.0], [161.044403, 39.0], [161.053299, 20.0], [179.057404, 154.0], [221.070206, 23.0], [474.143311, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 332.1291 Da; putative annotation: N/A; putative formula: C17H21N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:1523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331175", "EXTRACTSCAN": "9636", "SCANS": "9636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-6911100000-9025c5e7919e91291aa0"}, "peaks": [[71.012604, 886.0], [72.015999, 26.0], [72.991898, 59.0], [73.028198, 174.0], [81.033401, 19.0], [83.012604, 90.0], [85.028297, 253.0], [87.007599, 57.0], [89.023201, 999.0], [90.026497, 38.0], [95.012703, 30.0], [97.028297, 46.0], [99.007599, 150.0], [101.023201, 950.0], [102.026497, 41.0], [111.007599, 83.0], [113.0233, 491.0], [114.026703, 31.0], [119.033897, 129.0], [125.0233, 136.0], [129.018097, 34.0], [131.033905, 532.0], [132.037399, 28.0], [143.033905, 115.0], [149.044601, 322.0], [159.0289, 136.0], [161.044601, 799.0], [162.048096, 56.0], [167.010696, 29.0], [171.1017, 41.0], [179.055298, 23.0], [191.055603, 128.0], [197.117798, 46.0], [209.117905, 50.0], [211.133606, 459.0], [212.136795, 66.0], [213.149902, 26.0], [233.066299, 68.0], [237.149796, 41.0], [253.092606, 59.0], [289.181793, 39.0], [293.088287, 20.0], [313.237793, 29.0], [315.18161, 263.0], [316.185089, 55.0], [327.218292, 100.0], [331.248993, 79.0], [447.223602, 267.0], [448.227112, 75.0], [493.302307, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-2-Hydroxyglutaric acid (delta mass: 342.1153 Da; putative annotation: N/A; putative formula: C17H18N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:7018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331176", "EXTRACTSCAN": "9637", "SCANS": "9637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-2910000000-09af340663fbbed29e41"}, "peaks": [[51.655701, 45.0], [57.034199, 101.0], [78.958702, 73.0], [85.029198, 206.0], [91.972397, 47.0], [101.024101, 155.0], [103.039703, 126.0], [109.7855, 45.0], [129.019196, 544.0], [147.029495, 999.0], [157.675293, 46.0], [160.687607, 46.0], [214.875702, 224.0], [282.427887, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 198.0978 Da; putative annotation: N/A; putative formula: C5H10N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:2009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331177", "EXTRACTSCAN": "9638", "SCANS": "9638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr2-3900100000-b7427f1f008ae9d034a8"}, "peaks": [[50.3778, 11.0], [54.033298, 40.0], [58.0284, 15.0], [59.012402, 463.0], [71.012398, 92.0], [78.957497, 50.0], [83.012299, 22.0], [89.022697, 157.0], [91.149498, 12.0], [96.968102, 13.0], [100.016296, 11.0], [100.038696, 525.0], [101.022797, 294.0], [103.918404, 16.0], [111.018204, 12.0], [112.038498, 38.0], [114.054199, 28.0], [116.015602, 14.0], [119.033302, 164.0], [128.033707, 21.0], [135.029602, 20.0], [142.049301, 28.0], [160.059601, 42.0], [177.031693, 33.0], [179.080505, 60.0], [193.008896, 29.0], [197.0914, 999.0], [198.094299, 23.0], [202.046204, 20.0], [215.100998, 16.0], [220.318405, 40.0], [263.947388, 12.0], [281.980194, 18.0], [302.018311, 13.0], [417.980286, 27.0], [418.180389, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 320.1226 Da; putative annotation: N/A; putative formula: C15H21N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:4369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331178", "EXTRACTSCAN": "9639", "SCANS": "9639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-7940100000-50115b0181a57fc1b5f9"}, "peaks": [[56.344299, 23.0], [57.0331, 30.0], [59.012402, 234.0], [71.012398, 107.0], [72.991798, 40.0], [75.007103, 118.0], [78.957603, 34.0], [85.027901, 412.0], [87.007103, 69.0], [89.022903, 62.0], [95.012199, 171.0], [99.007401, 144.0], [99.415604, 23.0], [102.228996, 26.0], [103.0019, 85.0], [113.022697, 999.0], [115.0019, 63.0], [117.017799, 60.0], [128.015594, 36.0], [128.033798, 53.0], [129.017395, 86.0], [151.039001, 39.0], [154.060196, 40.0], [157.012299, 25.0], [175.023102, 218.0], [177.032104, 26.0], [220.057297, 22.0], [225.412094, 25.0], [240.082504, 59.0], [241.049606, 36.0], [256.071686, 171.0], [257.079315, 33.0], [270.088593, 48.0], [271.095612, 424.0], [279.136688, 25.0], [282.988708, 50.0], [332.929596, 25.0], [447.12851, 47.0], [495.14801, 224.0], [495.231415, 28.0], [495.247803, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 299.822 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.847000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:9156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331179", "EXTRACTSCAN": "9640", "SCANS": "9640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-e1ffd119d88144efd59d"}, "peaks": [[57.0331, 50.0], [59.012402, 278.0], [71.012299, 167.0], [75.007301, 77.0], [78.957397, 53.0], [84.941299, 27.0], [85.027901, 453.0], [87.007301, 35.0], [89.022797, 45.0], [95.012199, 145.0], [99.007004, 138.0], [103.002098, 74.0], [110.939301, 200.0], [112.936302, 483.0], [112.944603, 36.0], [113.022697, 999.0], [114.933197, 178.0], [115.002197, 33.0], [117.0177, 66.0], [118.902397, 37.0], [120.899498, 34.0], [125.0951, 30.0], [126.933998, 34.0], [128.931198, 39.0], [129.018402, 30.0], [129.053894, 33.0], [130.928894, 29.0], [141.015305, 60.0], [142.902405, 42.0], [144.900299, 39.0], [146.981201, 56.0], [152.994003, 171.0], [171.1017, 38.0], [175.023193, 230.0], [180.876099, 44.0], [209.078506, 45.0], [217.001999, 31.0], [222.869797, 77.0], [224.865997, 190.0], [226.863205, 70.0], [229.1436, 36.0], [262.840302, 30.0], [279.230713, 66.0], [305.245514, 32.0], [307.263, 36.0], [311.167694, 43.0], [393.222595, 27.0], [436.875885, 76.0], [438.868896, 48.0], [474.84549, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 388.21 Da; putative annotation: N/A; putative formula: C19H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331180", "EXTRACTSCAN": "9641", "SCANS": "9641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0960440000-176dfbd8e42886b75058"}, "peaks": [[109.028999, 35.0], [123.044098, 23.0], [125.023598, 897.0], [125.034599, 27.0], [126.027496, 24.0], [137.023804, 122.0], [151.039307, 74.0], [161.023499, 218.0], [161.058395, 24.0], [165.019196, 37.0], [167.034897, 29.0], [168.697998, 24.0], [173.536606, 664.0], [173.556305, 132.0], [173.570297, 41.0], [173.585007, 29.0], [175.0392, 54.0], [177.018494, 51.0], [179.035095, 32.0], [203.070206, 35.0], [204.115997, 23.0], [205.014496, 23.0], [205.050705, 29.0], [243.0289, 74.0], [245.0439, 64.0], [245.0811, 175.0], [256.036407, 35.0], [264.101196, 25.0], [273.039307, 67.0], [281.044708, 28.0], [287.055298, 245.0], [289.015808, 38.0], [289.070709, 954.0], [289.108093, 25.0], [299.053802, 51.0], [327.571014, 29.0], [339.085999, 64.0], [381.096588, 37.0], [405.056, 31.0], [407.075989, 599.0], [408.07901, 32.0], [425.086792, 466.0], [426.089386, 35.0], [451.1026, 136.0], [559.123108, 35.0], [577.029419, 28.0], [577.132874, 999.0], [578.137207, 83.0], [635.122803, 31.0], [720.153687, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 343.1205 Da; putative annotation: N/A; putative formula: C22H17NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF84_NEG:scan:4200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331181", "EXTRACTSCAN": "9642", "SCANS": "9642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-e3acc76e67f684c33312"}, "peaks": [[51.653198, 14.0], [54.9459, 15.0], [55.432201, 14.0], [67.417099, 14.0], [71.0131, 49.0], [72.992599, 104.0], [73.028801, 31.0], [80.360397, 15.0], [83.013199, 16.0], [85.0289, 125.0], [86.032097, 29.0], [89.023598, 47.0], [95.013199, 43.0], [101.023903, 80.0], [102.026703, 20.0], [103.002899, 60.0], [104.006203, 21.0], [107.283302, 19.0], [113.023697, 288.0], [113.154503, 15.0], [114.027, 124.0], [114.314796, 14.0], [131.034195, 100.0], [132.037704, 38.0], [132.740601, 16.0], [133.013596, 28.0], [143.829605, 15.0], [158.544495, 15.0], [163.0233, 26.0], [173.472, 25.0], [175.023804, 22.0], [181.652496, 15.0], [193.034393, 999.0], [194.037796, 500.0], [206.118698, 16.0], [294.957001, 16.0], [384.275299, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cedeodarin (delta mass: 636.1433 Da; putative annotation: N/A; putative formula: C40H20N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_GA2_01_3196:scan:251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331182", "EXTRACTSCAN": "9643", "SCANS": "9643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0958000000-99a06364410285246394"}, "peaks": [[123.044098, 43.0], [138.0289, 14.0], [139.039597, 400.0], [149.024597, 29.0], [151.041595, 34.0], [159.048294, 13.0], [165.017502, 36.0], [166.025208, 68.0], [167.034195, 75.0], [175.0401, 17.0], [177.021896, 130.0], [178.023407, 10.0], [183.028595, 21.0], [193.014404, 155.0], [193.059998, 11.0], [194.020004, 16.0], [195.030304, 66.0], [199.036896, 12.0], [201.054306, 15.0], [213.065704, 19.0], [231.065506, 31.0], [245.077606, 13.0], [255.064499, 44.0], [273.076691, 45.0], [289.071899, 99.0], [290.078186, 19.0], [298.043915, 13.0], [299.057404, 446.0], [300.053589, 23.0], [315.125305, 10.0], [317.066895, 999.0], [318.070007, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7,21-trihydroxy-17,17-dimethyl-14-(3-methylbut-2-en-1-yl)-10,12,16-trioxapentacyclo[11.8.0.0\u0142,\u0105\u0105.0?,?.0\u0105?,\u02db?]henicosa-1(13),4(9),5,7,14,18,20-heptaen-2-one (delta mass: 436.1429 Da; putative annotation: N/A; putative formula: C14H28O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_BA6_01_3069:scan:459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331183", "EXTRACTSCAN": "9644", "SCANS": "9644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0012900000-e11e95eed2d303a7a194"}, "peaks": [[107.049599, 19.0], [109.0242, 16.0], [133.030396, 18.0], [135.006302, 13.0], [148.013107, 15.0], [153.017395, 14.0], [201.023193, 12.0], [229.121597, 12.0], [239.108704, 17.0], [241.125595, 14.0], [243.143494, 10.0], [249.089294, 10.0], [259.133698, 52.0], [265.085114, 12.0], [269.118713, 16.0], [283.09549, 25.0], [285.110687, 61.0], [293.079407, 13.0], [294.088806, 32.0], [297.104889, 16.0], [298.119385, 17.0], [299.124512, 63.0], [338.080109, 55.0], [345.146301, 17.0], [363.155304, 16.0], [373.139893, 18.0], [389.138885, 348.0], [391.157898, 77.0], [407.152008, 66.0], [417.134491, 999.0], [418.132812, 110.0], [435.143188, 732.0], [436.144989, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Fulvic acid (delta mass: 308.0503 Da; putative annotation: N/A; putative formula: C20H9N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E5_RE5_01_3175:scan:212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331184", "EXTRACTSCAN": "9645", "SCANS": "9645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0069000000-b732d535a4c08b7b5680"}, "peaks": [[103.057602, 21.0], [159.042496, 14.0], [163.035202, 17.0], [175.041504, 16.0], [190.026993, 40.0], [203.033997, 434.0], [233.043396, 50.0], [245.048203, 41.0], [263.0578, 157.0], [269.050507, 22.0], [289.031403, 18.0], [307.046295, 999.0], [308.055603, 16.0], [568.263184, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-Afzelechin (delta mass: 274.0776 Da; putative annotation: N/A; putative formula: C14H14N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_BG6_01_3284:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331185", "EXTRACTSCAN": "9646", "SCANS": "9646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0390000000-78cf98391494f51039da"}, "peaks": [[122.039597, 35.0], [123.0429, 13.0], [133.029007, 13.0], [135.045593, 14.0], [137.024307, 152.0], [137.213104, 13.0], [139.0439, 42.0], [147.043304, 19.0], [166.033707, 14.0], [171.048004, 11.0], [177.0159, 21.0], [180.054504, 20.0], [189.056107, 94.0], [199.083099, 12.0], [205.088501, 68.0], [229.084702, 47.0], [254.135696, 13.0], [255.076996, 18.0], [273.075989, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 360.1607 Da; putative annotation: N/A; putative formula: C17H28O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_RG9_01_3012:scan:294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331186", "EXTRACTSCAN": "9647", "SCANS": "9647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0219000000-a43cfe2fbc4197427471"}, "peaks": [[122.036598, 31.0], [124.017502, 23.0], [135.043198, 10.0], [137.022598, 83.0], [148.046097, 10.0], [149.028595, 13.0], [150.031006, 33.0], [151.038803, 150.0], [160.049606, 10.0], [161.058395, 17.0], [164.046707, 81.0], [165.047607, 10.0], [177.020996, 11.0], [177.055893, 18.0], [178.025497, 43.0], [179.034302, 10.0], [191.037201, 11.0], [193.051804, 21.0], [206.092697, 42.0], [207.101395, 200.0], [219.0681, 14.0], [220.066193, 21.0], [221.1203, 16.0], [327.123413, 40.0], [342.110687, 68.0], [343.117615, 59.0], [344.125793, 23.0], [357.134094, 352.0], [358.138885, 263.0], [359.148987, 999.0], [360.154602, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331187", "EXTRACTSCAN": "9648", "SCANS": "9648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-8442900000-6306c622c8e90cad53ad"}, "peaks": [[52.240898, 48.0], [56.297001, 17.0], [73.938698, 21.0], [79.943398, 24.0], [83.013603, 28.0], [87.003098, 26.0], [87.008598, 999.0], [89.0242, 24.0], [89.610397, 19.0], [90.714699, 18.0], [91.768898, 21.0], [97.029404, 24.0], [100.040398, 22.0], [101.024101, 51.0], [107.001297, 19.0], [111.302101, 24.0], [119.034599, 109.0], [121.932297, 24.0], [126.055901, 66.0], [138.970795, 24.0], [142.051102, 80.0], [143.034607, 40.0], [168.066406, 47.0], [170.045303, 216.0], [176.255295, 21.0], [188.724396, 29.0], [202.954697, 20.0], [212.822006, 23.0], [290.088715, 620.0], [290.122009, 30.0], [306.120514, 86.0], [308.101013, 105.0], [350.106812, 100.0], [380.118805, 63.0], [410.131104, 422.0], [470.151703, 976.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono(2-ethylhexyl) phthalate (delta mass: 81.8515 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_07.73:scan:399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331188", "EXTRACTSCAN": "9649", "SCANS": "9649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2910000000-c6af400e2c2ebe06383d"}, "peaks": [[59.011902, 596.0], [75.022499, 18.0], [77.036903, 202.0], [96.957298, 24.0], [103.018799, 32.0], [105.0299, 27.0], [112.983704, 310.0], [119.014503, 43.0], [121.024803, 29.0], [121.034897, 18.0], [126.013, 18.0], [126.609901, 24.0], [126.999397, 999.0], [127.017403, 36.0], [127.111603, 335.0], [128.008698, 69.0], [130.082397, 24.0], [134.035599, 329.0], [134.056702, 37.0], [135.046402, 37.0], [138.011902, 25.0], [141.017303, 343.0], [147.001297, 13.0], [147.010406, 87.0], [148.049103, 26.0], [164.0728, 14.0], [165.019897, 34.0], [166.031403, 72.0], [167.031204, 79.0], [191.972397, 493.0], [194.984406, 45.0], [205.161301, 38.0], [233.152298, 49.0], [267.231812, 35.0], [277.146515, 286.0], [277.180206, 27.0], [359.190613, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 90.031 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_23:scan:5034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331189", "EXTRACTSCAN": "9650", "SCANS": "9650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5590000000-37179ff69dcb3beeffc2"}, "peaks": [[59.012699, 136.0], [71.012703, 154.0], [73.028397, 115.0], [80.963997, 15.0], [85.028397, 57.0], [89.0233, 239.0], [97.028503, 33.0], [101.023201, 175.0], [110.023697, 60.0], [111.0271, 37.0], [113.0233, 60.0], [115.038803, 74.0], [119.033897, 49.0], [120.9589, 11.0], [122.974503, 30.0], [127.039001, 13.0], [128.033905, 13.0], [131.033997, 35.0], [143.033798, 12.0], [149.044403, 38.0], [150.054703, 11.0], [151.060104, 14.0], [154.991501, 10.0], [161.044495, 11.0], [168.980194, 14.0], [196.117096, 18.0], [198.039703, 10.0], [198.058594, 22.0], [220.983994, 14.0], [222.991302, 12.0], [223.081497, 93.0], [240.106003, 33.0], [241.001297, 27.0], [241.092102, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 169.1183 Da; putative annotation: N/A; putative formula: C4H11N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331190", "EXTRACTSCAN": "9651", "SCANS": "9651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-4901000000-751251734edca009ec35"}, "peaks": [[59.013401, 175.0], [67.486298, 65.0], [71.013702, 117.0], [72.992996, 65.0], [75.008598, 59.0], [77.878304, 52.0], [85.029503, 379.0], [86.032799, 128.0], [87.008698, 79.0], [92.061501, 68.0], [95.013702, 161.0], [96.009201, 135.0], [96.959999, 99.0], [99.008499, 141.0], [103.003601, 90.0], [113.024399, 999.0], [114.027496, 474.0], [146.061798, 84.0], [165.825195, 64.0], [166.665497, 57.0], [167.107407, 503.0], [168.110901, 995.0], [175.024902, 274.0], [184.302994, 58.0], [189.823105, 69.0], [207.932098, 66.0], [233.207504, 62.0], [247.060104, 65.0], [260.256409, 67.0], [276.126587, 86.0], [314.479401, 70.0], [340.246307, 75.0], [344.118805, 82.0], [344.156097, 146.0], [344.2146, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-4-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl 6-O-pentopyranosylhexopyranoside (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:1383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331191", "EXTRACTSCAN": "9652", "SCANS": "9652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0210090000-192dc524778133c166b8"}, "peaks": [[89.024399, 64.0], [101.024498, 29.0], [113.024498, 19.0], [125.024498, 24.0], [131.035095, 54.0], [149.045593, 43.0], [152.084396, 45.0], [153.092194, 84.0], [161.045593, 19.0], [191.056198, 52.0], [202.078796, 54.0], [205.123398, 77.0], [223.134094, 17.0], [293.087891, 20.0], [385.18689, 58.0], [517.228577, 999.0], [563.146912, 30.0], [563.234314, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 378.093 Da; putative annotation: N/A; putative formula: C15H26N2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331192", "EXTRACTSCAN": "9653", "SCANS": "9653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-2902000000-9484abd76b532574d8ad"}, "peaks": [[51.765499, 32.0], [55.8176, 37.0], [61.9869, 386.0], [65.001999, 79.0], [80.306396, 40.0], [83.012497, 83.0], [92.176903, 59.0], [103.959503, 43.0], [107.012703, 240.0], [116.264801, 40.0], [125.022903, 219.0], [129.974899, 63.0], [141.510498, 54.0], [146.964905, 117.0], [150.031296, 460.0], [151.002594, 999.0], [152.006104, 81.0], [165.055099, 218.0], [169.013596, 106.0], [177.018204, 81.0], [191.945404, 95.0], [238.146805, 43.0], [277.080902, 43.0], [285.040405, 70.0], [313.056793, 94.0], [317.066315, 694.0], [318.069092, 61.0], [408.8992, 50.0], [430.657501, 52.0], [479.120392, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 129.9681 Da; putative annotation: N/A; putative formula: CH-1N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331193", "EXTRACTSCAN": "9654", "SCANS": "9654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-8906000000-6ea0dead458b6ba9964d"}, "peaks": [[50.437901, 19.0], [52.085999, 16.0], [59.012501, 251.0], [61.9869, 559.0], [66.866203, 17.0], [70.161102, 18.0], [71.012497, 143.0], [71.873398, 18.0], [72.991699, 24.0], [78.957497, 19.0], [81.567802, 20.0], [84.262901, 19.0], [85.028, 39.0], [87.007401, 90.0], [89.023102, 307.0], [101.023102, 160.0], [113.023201, 80.0], [118.965599, 21.0], [119.033997, 111.0], [128.948593, 33.0], [128.958298, 757.0], [129.9617, 29.0], [129.974701, 79.0], [143.033798, 21.0], [145.948303, 21.0], [146.964905, 25.0], [147.696304, 21.0], [163.060806, 30.0], [174.955597, 33.0], [179.055298, 54.0], [181.070908, 70.0], [186.694794, 20.0], [191.945908, 55.0], [197.703201, 22.0], [221.704895, 21.0], [248.224396, 21.0], [303.862488, 21.0], [334.556305, 24.0], [343.081787, 30.0], [343.124603, 999.0], [344.127899, 145.0], [381.074188, 30.0], [427.077789, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 74.0 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:2126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331194", "EXTRACTSCAN": "9655", "SCANS": "9655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mr-8900000000-66603dfe13c067e0004d"}, "peaks": [[51.274101, 19.0], [55.017502, 33.0], [57.033199, 174.0], [59.012501, 648.0], [61.236198, 22.0], [67.0177, 42.0], [71.012497, 401.0], [72.991699, 205.0], [73.028, 91.0], [75.007401, 198.0], [75.297699, 23.0], [83.012604, 32.0], [85.028099, 879.0], [87.007202, 179.0], [89.023102, 182.0], [91.017403, 105.0], [95.012497, 216.0], [97.028099, 44.0], [99.0075, 296.0], [101.023003, 72.0], [103.002403, 157.0], [108.020302, 72.0], [109.028, 34.0], [111.007301, 32.0], [113.023102, 757.0], [113.030502, 57.0], [115.002502, 88.0], [117.018204, 132.0], [118.3032, 26.0], [123.035004, 30.0], [123.0439, 746.0], [125.059502, 110.0], [129.018402, 31.0], [133.012497, 41.0], [133.315598, 25.0], [134.036301, 103.0], [138.031601, 31.0], [149.059692, 134.0], [152.010498, 64.0], [157.014008, 34.0], [167.033997, 999.0], [167.070297, 197.0], [169.833694, 27.0], [175.023697, 66.0], [193.034607, 97.0], [219.238907, 29.0], [229.764603, 29.0], [343.066315, 31.0], [343.103485, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 148.0523 Da; putative annotation: N/A; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:2792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331195", "EXTRACTSCAN": "9656", "SCANS": "9656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-ba827d02f99bbe0385b0"}, "peaks": [[69.755997, 35.0], [94.028503, 520.0], [120.043999, 92.0], [122.0233, 51.0], [124.038902, 109.0], [136.038803, 77.0], [138.054703, 103.0], [150.054794, 27.0], [152.034302, 17.0], [166.049698, 150.0], [168.029007, 12.0], [168.065399, 999.0], [316.11969, 23.0], [316.183411, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 713.5405 Da; putative annotation: N/A; putative formula: C48H67N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "874.586000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:13442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331196", "EXTRACTSCAN": "9657", "SCANS": "9657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6960000010-62eb9e5ebf2d09d67bed"}, "peaks": [[69.032997, 14.0], [71.012299, 374.0], [72.991501, 13.0], [73.028, 213.0], [75.007004, 13.0], [78.957497, 148.0], [83.012299, 43.0], [85.027901, 68.0], [87.007202, 88.0], [89.022797, 489.0], [89.035896, 10.0], [95.012199, 25.0], [97.027802, 74.0], [99.007103, 15.0], [101.002296, 11.0], [101.022797, 598.0], [101.038696, 13.0], [113.022697, 223.0], [115.038399, 21.0], [119.033203, 113.0], [125.022697, 39.0], [131.033295, 49.0], [141.016006, 14.0], [143.033096, 133.0], [149.043503, 17.0], [161.043701, 412.0], [168.041306, 114.0], [179.054306, 353.0], [203.054504, 16.0], [221.064804, 999.0], [222.067993, 19.0], [225.220703, 48.0], [237.220398, 17.0], [253.215698, 12.0], [255.231903, 14.0], [263.075592, 80.0], [271.22641, 64.0], [278.247101, 40.0], [281.085602, 22.0], [281.246185, 51.0], [283.26181, 12.0], [296.257904, 22.0], [532.470093, 64.0], [550.482178, 50.0], [712.530518, 24.0], [799.666016, 22.0], [800.668579, 59.0], [874.585815, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 339.0915 Da; putative annotation: N/A; putative formula: C13H26NOPS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:1608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331197", "EXTRACTSCAN": "9658", "SCANS": "9658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lzl-3921000000-531dec39fa281eaa5b9b"}, "peaks": [[53.427299, 31.0], [59.012299, 563.0], [71.012604, 99.0], [73.539703, 36.0], [78.957703, 85.0], [80.782799, 37.0], [85.028, 167.0], [89.022903, 150.0], [90.152298, 38.0], [100.038696, 651.0], [100.912399, 34.0], [101.022903, 342.0], [111.265701, 49.0], [113.022797, 557.0], [113.030899, 51.0], [113.918297, 47.0], [119.033096, 228.0], [122.8507, 36.0], [124.005501, 64.0], [126.9711, 33.0], [142.048904, 43.0], [156.817505, 45.0], [157.0121, 65.0], [160.059601, 70.0], [167.018906, 168.0], [180.064896, 999.0], [262.091003, 39.0], [294.096497, 814.0], [338.086304, 533.0], [352.408112, 39.0], [540.207214, 34.0], [559.174011, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 322.126 Da; putative annotation: N/A; putative formula: C13H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:11583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331198", "EXTRACTSCAN": "9659", "SCANS": "9659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-3930000000-1ac663128a7aa772db1a"}, "peaks": [[53.065498, 15.0], [53.7463, 15.0], [59.013199, 59.0], [71.013397, 71.0], [72.137703, 17.0], [73.347198, 17.0], [83.050003, 500.0], [84.0532, 24.0], [89.0242, 24.0], [91.912399, 29.0], [92.019402, 18.0], [92.735001, 18.0], [93.034401, 21.0], [93.070801, 20.0], [101.0243, 51.0], [102.971199, 18.0], [112.985802, 21.0], [113.024597, 48.0], [113.060898, 358.0], [114.064301, 19.0], [118.999298, 17.0], [123.081902, 25.0], [126.4907, 16.0], [127.0765, 270.0], [128.079895, 31.0], [130.479004, 20.0], [137.060806, 189.0], [138.063797, 28.0], [144.956802, 18.0], [155.071304, 111.0], [158.469803, 18.0], [167.071198, 37.0], [167.104202, 19.0], [167.199295, 20.0], [181.843994, 21.0], [185.710495, 21.0], [189.092102, 999.0], [189.100906, 30.0], [190.095703, 127.0], [215.113693, 19.0], [224.2677, 23.0], [229.343994, 23.0], [288.330902, 22.0], [288.471802, 20.0], [295.133698, 680.0], [295.150696, 20.0], [296.137207, 144.0], [374.009399, 23.0], [541.049194, 22.0], [604.791016, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 148.0353 Da; putative annotation: N/A; putative formula: C2N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:8280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331199", "EXTRACTSCAN": "9660", "SCANS": "9660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4579000000-1ff2c89fa65131455049"}, "peaks": [[57.034, 16.0], [59.013302, 40.0], [71.013397, 38.0], [83.049896, 345.0], [89.0242, 50.0], [109.029503, 91.0], [121.029503, 366.0], [147.045105, 113.0], [179.071304, 93.0], [205.086807, 796.0], [217.0867, 13.0], [327.123505, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 318.1677 Da; putative annotation: N/A; putative formula: C15H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:10406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331200", "EXTRACTSCAN": "9661", "SCANS": "9661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-6910000000-b041ba911b5c11275fae"}, "peaks": [[52.344799, 55.0], [55.310902, 61.0], [56.253601, 58.0], [58.127201, 59.0], [59.013302, 595.0], [62.374401, 65.0], [63.024101, 60.0], [70.036697, 68.0], [71.013496, 369.0], [72.992699, 76.0], [73.606903, 58.0], [78.268097, 62.0], [84.198997, 76.0], [85.029099, 170.0], [89.0242, 811.0], [90.027298, 74.0], [91.914299, 157.0], [101.024399, 458.0], [106.040398, 88.0], [112.985802, 160.0], [113.024399, 324.0], [119.035004, 318.0], [123.009003, 79.0], [125.024498, 460.0], [131.035202, 597.0], [150.915497, 79.0], [155.540802, 66.0], [166.997803, 113.0], [169.014206, 999.0], [179.056107, 166.0], [180.9496, 77.0], [191.056305, 104.0], [191.925995, 66.0], [196.014404, 78.0], [246.9888, 136.0], [267.379486, 79.0], [268.910889, 70.0], [269.742615, 73.0], [275.019196, 74.0], [289.165314, 118.0], [295.472809, 71.0], [300.998505, 179.0], [430.017212, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 456.3619 Da; putative annotation: N/A; putative formula: C31H44N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D002d0:scan:2013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331201", "EXTRACTSCAN": "9662", "SCANS": "9662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5910200000-fe1bcd5b0fc044089503"}, "peaks": [[52.949402, 47.0], [58.869598, 60.0], [59.012402, 180.0], [71.012802, 139.0], [85.028297, 434.0], [95.012604, 183.0], [99.007599, 68.0], [109.029297, 60.0], [112.984398, 328.0], [113.0233, 999.0], [115.356003, 61.0], [118.242699, 56.0], [129.017899, 63.0], [153.181198, 65.0], [154.973801, 65.0], [175.024399, 253.0], [222.961304, 150.0], [290.949097, 187.0], [361.876404, 66.0], [455.354614, 540.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 344.1994 Da; putative annotation: N/A; putative formula: C14H28N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D010d0:scan:1815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331202", "EXTRACTSCAN": "9663", "SCANS": "9663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-7943000000-d3907ea65aef424c0b6a"}, "peaks": [[54.464199, 68.0], [54.493801, 68.0], [59.012299, 175.0], [62.3092, 94.0], [63.221298, 71.0], [71.012398, 192.0], [85.028, 466.0], [89.023003, 114.0], [91.903297, 80.0], [95.012604, 189.0], [99.007599, 136.0], [113.023003, 999.0], [117.018997, 94.0], [119.246902, 77.0], [126.019096, 88.0], [175.024506, 234.0], [193.0345, 398.0], [226.882797, 81.0], [246.943802, 122.0], [299.201691, 696.0], [325.181488, 120.0], [343.19101, 548.0], [344.197113, 122.0], [479.600708, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Val-Leu (delta mass: 331.2128 Da; putative annotation: N/A; putative formula: C16H25N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_A3:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331203", "EXTRACTSCAN": "9664", "SCANS": "9664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0952000000-0b029568a855b248e593"}, "peaks": [[70.541901, 14.0], [73.040703, 22.0], [115.0877, 44.0], [125.072098, 53.0], [127.087601, 57.0], [129.103302, 32.0], [130.087402, 999.0], [143.119003, 318.0], [155.082596, 256.0], [185.166306, 13.0], [242.187302, 245.0], [286.177185, 859.0], [330.203705, 503.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S,2S,8.xi.,9.beta.,16.alpha.,17.xi.)-2,16,20,22-Tetrahydroxy-9,10,14-trimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl .beta.-D-glucopyranoside (delta mass: 46.0226 Da; putative annotation: N/A; putative formula: C5H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_GE7_01_8430:scan:372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331204", "EXTRACTSCAN": "9665", "SCANS": "9665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0201039200-26f2f11105e9ef8ceb63"}, "peaks": [[83.015297, 13.0], [84.017197, 14.0], [101.022797, 53.0], [113.0252, 30.0], [119.0327, 13.0], [123.079102, 16.0], [135.083893, 12.0], [137.056396, 21.0], [141.089203, 26.0], [145.027695, 19.0], [159.023499, 39.0], [161.044403, 143.0], [167.106201, 12.0], [214.570007, 14.0], [224.054901, 10.0], [309.295013, 16.0], [314.694611, 10.0], [327.194794, 18.0], [328.135193, 18.0], [342.764801, 10.0], [343.217194, 15.0], [345.204895, 60.0], [361.237701, 28.0], [362.582703, 11.0], [400.217712, 11.0], [415.247986, 58.0], [469.288696, 11.0], [485.325195, 24.0], [489.250305, 23.0], [503.334686, 144.0], [504.342499, 15.0], [507.252014, 57.0], [521.269226, 20.0], [523.292725, 86.0], [524.291626, 11.0], [565.307617, 26.0], [577.303772, 57.0], [594.300293, 15.0], [595.314026, 98.0], [596.30658, 20.0], [629.369324, 177.0], [631.362427, 10.0], [646.357788, 10.0], [647.383484, 242.0], [663.356079, 20.0], [665.389282, 999.0], [666.39447, 60.0], [711.394775, 442.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380896-01_C32H42O14_ (delta mass: 67.983 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_RE7_01_8283:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331205", "EXTRACTSCAN": "9666", "SCANS": "9666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901001000-8c23d395e363de18adbc"}, "peaks": [[117.032997, 49.0], [133.063904, 12.0], [145.029602, 999.0], [161.056595, 30.0], [163.040405, 166.0], [167.1129, 18.0], [177.051102, 16.0], [184.821198, 12.0], [187.037094, 89.0], [205.051102, 50.0], [247.076004, 18.0], [247.100693, 23.0], [307.077911, 31.0], [329.027893, 12.0], [349.094391, 12.0], [352.99881, 18.0], [359.128815, 13.0], [367.103485, 105.0], [469.181885, 11.0], [520.231812, 11.0], [547.204773, 23.0], [551.440125, 12.0], [648.514709, 11.0], [649.25293, 264.0], [650.256409, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 5.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S067:scan:12676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331206", "EXTRACTSCAN": "9667", "SCANS": "9667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-84465eb290918efd5f74"}, "peaks": [[116.052696, 177.0], [125.1017, 105.0], [142.066193, 279.0], [143.073196, 28.0], [177.060303, 125.0], [185.128098, 333.0], [186.0569, 999.0], [186.131393, 65.0], [187.058594, 191.0], [188.132706, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 406.2739 Da; putative annotation: N/A; putative formula: C25H34N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:4955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331207", "EXTRACTSCAN": "9668", "SCANS": "9668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0790000000-e0fb90368e8b4d2aaa55"}, "peaks": [[57.427101, 36.0], [71.123398, 30.0], [121.028099, 178.0], [126.875099, 40.0], [127.111298, 217.0], [134.036194, 543.0], [150.6241, 41.0], [205.160202, 46.0], [230.426605, 46.0], [233.154205, 154.0], [277.145508, 999.0], [304.284912, 45.0], [429.644592, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 183.9879 Da; putative annotation: N/A; putative formula: C5H4N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:BLANK-_1:scan:2791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331208", "EXTRACTSCAN": "9669", "SCANS": "9669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1609000000-10bf450cfd1874b6c0ef"}, "peaks": [[56.328602, 27.0], [61.988499, 87.0], [65.113503, 27.0], [75.049202, 26.0], [103.368698, 27.0], [119.050797, 48.0], [120.871002, 25.0], [122.483902, 27.0], [128.243393, 23.0], [144.941299, 23.0], [146.964905, 26.0], [183.011795, 600.0], [184.018005, 34.0], [197.028595, 45.0], [231.613098, 27.0], [269.942902, 25.0], [325.183289, 999.0], [325.233612, 49.0], [339.201813, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 190.0622 Da; putative annotation: N/A; putative formula: C5H11N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G3_3-:scan:4310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331209", "EXTRACTSCAN": "9670", "SCANS": "9670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0509000000-d6fa1911001ad521ec1e"}, "peaks": [[58.121201, 21.0], [67.296997, 17.0], [98.452599, 21.0], [119.050598, 31.0], [129.546799, 19.0], [183.011505, 602.0], [184.017807, 46.0], [197.028305, 32.0], [325.182892, 999.0], [326.192902, 26.0], [339.201385, 71.0], [353.258698, 17.0], [376.391907, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 498.1567 Da; putative annotation: N/A; putative formula: C24H34O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331210", "EXTRACTSCAN": "9671", "SCANS": "9671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmr-6901000000-7d1f6f03f16925885af3"}, "peaks": [[52.719299, 162.0], [56.049099, 166.0], [58.616199, 167.0], [59.013, 358.0], [64.778297, 160.0], [71.013199, 471.0], [79.4739, 175.0], [82.725304, 211.0], [87.008202, 221.0], [89.023804, 999.0], [91.912697, 241.0], [93.034103, 295.0], [94.285698, 203.0], [96.619904, 197.0], [101.0242, 832.0], [111.044701, 242.0], [113.0243, 495.0], [119.034798, 222.0], [126.258003, 186.0], [131.035004, 184.0], [143.035294, 248.0], [161.044998, 224.0], [163.824493, 213.0], [166.110107, 180.0], [173.045502, 735.0], [174.030807, 196.0], [179.056198, 765.0], [189.106796, 236.0], [199.427094, 264.0], [207.879807, 227.0], [234.929306, 190.0], [321.144196, 194.0], [336.358887, 211.0], [346.8508, 201.0], [392.460693, 213.0], [521.365723, 207.0], [534.250183, 217.0], [603.792175, 248.0], [615.005676, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Ser (delta mass: 57.022 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S3_W1:scan:2598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331211", "EXTRACTSCAN": "9672", "SCANS": "9672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003u-1940000000-c10830d95084030f804d"}, "peaks": [[74.024696, 307.0], [116.070503, 177.0], [127.083199, 186.0], [129.105301, 811.0], [141.104599, 847.0], [155.082108, 444.0], [159.115097, 69.0], [186.124496, 225.0], [230.112503, 999.0], [260.125702, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 530.2008 Da; putative annotation: N/A; putative formula: C27H35N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F10:scan:692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331212", "EXTRACTSCAN": "9673", "SCANS": "9673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-1900000000-4842598d462338f4b9d8"}, "peaks": [[55.0182, 14.0], [59.013302, 38.0], [71.013199, 298.0], [73.0289, 93.0], [83.013802, 28.0], [85.029099, 89.0], [89.024399, 26.0], [95.013901, 16.0], [97.029404, 12.0], [99.008102, 52.0], [101.0243, 223.0], [101.030701, 12.0], [113.024498, 168.0], [113.031601, 12.0], [125.0243, 12.0], [143.035797, 19.0], [153.019302, 171.0], [153.030502, 14.0], [159.029907, 57.0], [161.0457, 354.0], [168.042892, 999.0], [183.066299, 972.0], [582.390686, 12.0], [677.248779, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-1-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl)hexitol (delta mass: 113.9956 Da; putative annotation: N/A; putative formula: C4H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331213", "EXTRACTSCAN": "9674", "SCANS": "9674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1019200000-007a9b8e67d206fc9754"}, "peaks": [[52.521, 26.0], [59.014198, 35.0], [66.058098, 27.0], [68.9963, 45.0], [89.024597, 45.0], [90.215797, 24.0], [112.987, 89.0], [117.249298, 23.0], [285.043396, 31.0], [297.045013, 63.0], [298.053101, 27.0], [299.057892, 44.0], [327.052002, 999.0], [330.075287, 52.0], [339.059509, 22.0], [357.062714, 340.0], [369.058411, 35.0], [447.095306, 406.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 688.3155 Da; putative annotation: N/A; putative formula: C34H50N4O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098339_n:scan:2811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331214", "EXTRACTSCAN": "9675", "SCANS": "9675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900021000-4715366ca9082067dd97"}, "peaks": [[50.405899, 80.0], [51.729801, 75.0], [52.070099, 109.0], [55.359798, 100.0], [59.012199, 207.0], [61.928398, 83.0], [68.857498, 89.0], [71.012299, 180.0], [75.007202, 269.0], [79.257599, 100.0], [85.027901, 338.0], [95.012299, 106.0], [98.787102, 123.0], [99.007301, 122.0], [112.9841, 720.0], [113.023102, 999.0], [149.059799, 276.0], [154.114502, 124.0], [175.023697, 214.0], [194.7733, 135.0], [270.075989, 133.0], [591.392029, 748.0], [659.373291, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ethylhexylparaben (delta mass: 156.1133 Da; putative annotation: N/A; putative formula: C5H12N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_1c:scan:9066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331215", "EXTRACTSCAN": "9676", "SCANS": "9676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0180900000-0212d41af0da6038ab0d"}, "peaks": [[60.991798, 11.0], [92.025398, 48.0], [93.033302, 26.0], [95.012604, 16.0], [108.020302, 21.0], [127.111504, 24.0], [129.126999, 13.0], [136.015198, 47.0], [137.023102, 50.0], [163.002396, 71.0], [176.010101, 10.0], [215.254807, 11.0], [247.132996, 17.0], [249.148407, 858.0], [250.151703, 96.0], [275.127411, 18.0], [293.138214, 89.0], [332.268799, 12.0], [388.276703, 12.0], [404.310089, 66.0], [404.351807, 14.0], [405.262604, 999.0], [405.311188, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 253.8896 Da; putative annotation: N/A; putative formula: CH4O7P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.946000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2110167_neg:scan:714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331216", "EXTRACTSCAN": "9677", "SCANS": "9677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8916000000-bc2c89426ce81e3b28bc"}, "peaks": [[52.359501, 18.0], [54.880699, 20.0], [58.250301, 18.0], [59.013401, 312.0], [69.560799, 20.0], [69.925598, 24.0], [71.013496, 192.0], [73.029198, 34.0], [78.267799, 18.0], [82.607597, 23.0], [83.944099, 19.0], [89.0243, 581.0], [101.024399, 369.0], [113.024399, 211.0], [119.034897, 216.0], [131.034805, 35.0], [137.548599, 19.0], [143.034897, 79.0], [161.045502, 284.0], [175.785294, 19.0], [179.056, 198.0], [214.357697, 31.0], [235.082108, 86.0], [243.672394, 23.0], [296.635498, 21.0], [301.316986, 22.0], [318.101288, 20.0], [396.685791, 24.0], [397.112213, 16.0], [397.134796, 999.0], [433.111206, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 173.9764 Da; putative annotation: N/A; putative formula: CH-2N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "902.536000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_04_NEG_fotoquimica_escuro_controle1_10min:scan:4033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331217", "EXTRACTSCAN": "9678", "SCANS": "9678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0090200600-56c1877e55e6bd82f38c"}, "peaks": [[267.280396, 26.0], [281.24939, 999.0], [282.251801, 27.0], [446.2948, 93.0], [446.314087, 66.0], [464.304291, 60.0], [464.321899, 123.0], [728.563293, 773.0], [870.456299, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psychotrine (delta mass: 44.0342 Da; putative annotation: N/A; putative formula: CH4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_63:scan:37886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331218", "EXTRACTSCAN": "9679", "SCANS": "9679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900000-d7f0292f58bcc0355968"}, "peaks": [[283.259888, 500.0], [445.23999, 693.0], [447.230194, 247.0], [448.2388, 999.0], [461.245209, 397.0], [461.286102, 440.0], [461.286102, 559.0], [461.286102, 741.0], [461.292908, 451.0], [461.296295, 473.0], [462.96991, 156.0], [463.250305, 521.0], [464.557495, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 210.0952 Da; putative annotation: N/A; putative formula: C15H15O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331219", "EXTRACTSCAN": "9680", "SCANS": "9680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-53594539d99ff6038a64"}, "peaks": [[56.0331, 31.0], [64.048897, 39.0], [78.958298, 46.0], [80.9646, 42.0], [92.039597, 45.0], [96.753098, 46.0], [99.925697, 240.0], [100.923401, 64.0], [103.917503, 85.0], [112.346603, 40.0], [114.044296, 60.0], [115.908897, 153.0], [116.0597, 94.0], [116.909203, 50.0], [116.916298, 199.0], [117.917, 44.0], [123.029404, 40.0], [125.009003, 43.0], [128.020493, 38.0], [131.656494, 45.0], [144.041595, 46.0], [144.052902, 999.0], [144.063599, 67.0], [175.004501, 44.0], [263.620514, 42.0], [327.849091, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of vanillic acid sulfateacid lactone (delta mass: 166.0505 Da; putative annotation: N/A; putative formula: C4H11N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331220", "EXTRACTSCAN": "9681", "SCANS": "9681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1910000000-19264f4daca108b348ea"}, "peaks": [[79.957603, 298.0], [80.026901, 16.0], [80.965202, 32.0], [93.035103, 11.0], [96.9608, 154.0], [106.981598, 13.0], [107.051201, 151.0], [108.022598, 809.0], [109.025803, 55.0], [123.046303, 90.0], [124.008301, 10.0], [152.012405, 999.0], [153.0159, 84.0], [167.035797, 375.0], [168.039307, 31.0], [203.002808, 14.0], [246.992004, 203.0], [247.996201, 17.0], [248.095703, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 444.152 Da; putative annotation: N/A; putative formula: C26H26N2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:5008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331221", "EXTRACTSCAN": "9682", "SCANS": "9682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0itj-7900000000-522dd38eca52b8752098"}, "peaks": [[44.997101, 27.0], [59.012901, 338.0], [69.033501, 14.0], [71.011597, 312.0], [73.028297, 395.0], [79.016701, 26.0], [81.0345, 51.0], [83.013702, 68.0], [85.0271, 19.0], [87.008301, 47.0], [89.022903, 938.0], [95.011803, 12.0], [97.027901, 511.0], [99.041397, 12.0], [101.023201, 999.0], [113.0233, 185.0], [115.040298, 144.0], [119.035797, 167.0], [125.023201, 105.0], [131.033707, 26.0], [143.032196, 204.0], [149.042297, 34.0], [161.044601, 824.0], [179.053299, 599.0], [221.062805, 65.0], [263.075195, 29.0], [341.110809, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3-Ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid (delta mass: 79.9703 Da; putative annotation: N/A; putative formula: C4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ra.ac._1-E,3_01_16829:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331222", "EXTRACTSCAN": "9683", "SCANS": "9683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1390000000-092c03b834aa2d95924d"}, "peaks": [[48.166302, 27.0], [58.5592, 24.0], [61.617699, 33.0], [63.343899, 32.0], [71.536499, 30.0], [90.976997, 30.0], [96.010696, 34.0], [96.959198, 52.0], [103.640297, 38.0], [110.390701, 26.0], [117.056503, 166.0], [121.060204, 40.0], [123.243599, 29.0], [123.996597, 21.0], [146.083206, 100.0], [157.935394, 27.0], [177.7509, 22.0], [182.020004, 42.0], [183.846893, 46.0], [191.073303, 37.0], [207.061005, 45.0], [213.026001, 27.0], [218.103302, 999.0], [219.109604, 38.0], [226.040604, 51.0], [227.276001, 38.0], [253.047806, 35.0], [256.355499, 28.0], [271.927612, 26.0], [272.561798, 43.0], [290.122009, 30.0], [298.067108, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9,10-Dihydroxy-12Z-octadecenoic acid (delta mass: 71.9854 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001_134-5:scan:1643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331223", "EXTRACTSCAN": "9684", "SCANS": "9684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0169000000-8cfa90d316116859d0c2"}, "peaks": [[59.978298, 61.0], [112.984299, 34.0], [117.572998, 11.0], [138.680695, 10.0], [171.101395, 44.0], [183.138, 19.0], [201.093994, 25.0], [201.112701, 485.0], [203.035004, 13.0], [235.734207, 11.0], [260.996399, 16.0], [277.218811, 55.0], [281.004608, 13.0], [293.211212, 13.0], [295.227997, 92.0], [305.213806, 14.0], [313.239014, 999.0], [385.259003, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamylmethionine (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_20_metabolomics_neg:scan:653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331224", "EXTRACTSCAN": "9685", "SCANS": "9685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-1c17fd05d58cc75bf676"}, "peaks": [[70.964203, 27.0], [98.8283, 25.0], [105.166298, 20.0], [128.026093, 18.0], [128.034393, 999.0], [148.043106, 184.0], [167.082001, 84.0], [215.0858, 57.0], [224.102493, 39.0], [241.065399, 34.0], [259.075989, 223.0], [277.086304, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Taurine; LC-tDDA; CE10 (delta mass: 1.995 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "126.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Nov_m12:scan:100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331225", "EXTRACTSCAN": "9686", "SCANS": "9686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9800000000-ad78292cefceae842ca1"}, "peaks": [[64.964798, 17.0], [71.227402, 10.0], [78.954803, 64.0], [79.953102, 999.0], [80.953102, 18.0], [81.949402, 193.0], [81.957603, 30.0], [106.979897, 13.0], [124.006401, 916.0], [125.011002, 83.0], [126.002403, 225.0], [126.010902, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ABSCISIC ACID CollisionEnergy:102040 (delta mass: 198.0299 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A11_Peach_Peach1:scan:1314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331226", "EXTRACTSCAN": "9687", "SCANS": "9687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2970000000-5938f668edbfb40e61b5"}, "peaks": [[57.033901, 15.0], [59.013302, 75.0], [61.987499, 16.0], [71.013199, 83.0], [73.028603, 41.0], [83.050102, 38.0], [85.028801, 51.0], [87.008301, 15.0], [87.044502, 22.0], [89.023399, 13.0], [95.050301, 17.0], [97.029404, 100.0], [97.065697, 13.0], [99.0448, 50.0], [105.070702, 19.0], [107.050499, 33.0], [108.057701, 17.0], [109.029701, 73.0], [109.0662, 17.0], [111.045097, 83.0], [111.081703, 13.0], [113.061302, 105.0], [121.066002, 19.0], [123.044601, 18.0], [123.0811, 66.0], [125.061401, 108.0], [136.053497, 20.0], [137.096497, 13.0], [138.068604, 55.0], [139.075806, 269.0], [141.066498, 15.0], [149.060394, 20.0], [151.076202, 584.0], [152.047806, 43.0], [152.085297, 188.0], [153.091507, 146.0], [161.096802, 21.0], [163.075699, 39.0], [167.070496, 32.0], [180.066498, 17.0], [185.082703, 14.0], [189.114502, 22.0], [201.128601, 139.0], [204.115997, 233.0], [219.140106, 436.0], [263.128601, 999.0], [305.138702, 16.0], [397.221008, 17.0], [461.154602, 27.0], [461.239197, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU106153 Dodecyl gallate|dodecyl 3,4,5-trihydroxybenzoate (delta mass: 203.962 Da; putative annotation: N/A; putative formula: C2HN6O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE60:scan:5643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331227", "EXTRACTSCAN": "9688", "SCANS": "9688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1911000000-94bf9eb1604a3184c334"}, "peaks": [[50.230999, 122.0], [73.788803, 128.0], [78.952904, 113.0], [80.728699, 108.0], [82.826797, 157.0], [85.282898, 121.0], [99.650299, 123.0], [110.047798, 119.0], [111.008698, 336.0], [119.275703, 137.0], [123.0084, 243.0], [124.016701, 190.0], [125.024399, 999.0], [127.003899, 188.0], [136.9879, 140.0], [139.003601, 382.0], [140.011398, 454.0], [140.471695, 140.0], [149.093201, 121.0], [165.004395, 163.0], [168.006607, 137.0], [169.014206, 570.0], [211.782104, 168.0], [216.595901, 118.0], [284.296509, 144.0], [290.451996, 121.0], [337.201904, 469.0], [340.744598, 130.0], [428.588989, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU073353 CP-401387|4-cyano-4-(1-cyclohexyl-3-ethylindazol-6-yl)cyclohexane-1-carboxylic acid (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_506:scan:8359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331228", "EXTRACTSCAN": "9689", "SCANS": "9689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-2793000000-e5cac7f707058a2d6e77"}, "peaks": [[61.987999, 86.0], [66.564003, 81.0], [76.952202, 266.0], [80.050499, 103.0], [100.039398, 84.0], [101.436401, 73.0], [109.5709, 77.0], [116.806198, 86.0], [145.076797, 90.0], [196.088394, 741.0], [199.1241, 764.0], [218.529297, 81.0], [225.139404, 334.0], [250.135406, 311.0], [251.143799, 215.0], [252.151001, 999.0], [266.250885, 95.0], [268.518097, 79.0], [292.73291, 78.0], [334.229614, 588.0], [378.218414, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 527.4189 Da; putative annotation: N/A; putative formula: C30H57NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.475000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096973_n:scan:2426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331229", "EXTRACTSCAN": "9690", "SCANS": "9690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9801130300-40424efe64cfc797e78f"}, "peaks": [[53.243401, 97.0], [58.491501, 103.0], [59.012402, 739.0], [60.362202, 90.0], [71.012299, 437.0], [71.830002, 97.0], [73.027802, 181.0], [77.259697, 118.0], [84.915802, 99.0], [86.098503, 113.0], [89.022797, 345.0], [98.067101, 101.0], [101.022903, 290.0], [101.059196, 151.0], [109.064598, 152.0], [113.023499, 120.0], [115.038597, 639.0], [119.033501, 217.0], [144.081604, 110.0], [145.049698, 415.0], [152.955399, 121.0], [177.438797, 120.0], [188.092194, 120.0], [230.971298, 133.0], [231.234802, 115.0], [309.316986, 406.0], [396.349304, 153.0], [410.364105, 545.0], [510.511108, 138.0], [526.412903, 745.0], [706.47583, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 474.3723 Da; putative annotation: N/A; putative formula: C31H46N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096993_n:scan:2489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331230", "EXTRACTSCAN": "9691", "SCANS": "9691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9701000000-2a3c6762b8a264bda8ec"}, "peaks": [[53.219898, 144.0], [57.9837, 165.0], [59.012501, 823.0], [71.012299, 662.0], [71.700401, 140.0], [80.651001, 149.0], [83.772499, 140.0], [85.028, 143.0], [89.023102, 999.0], [101.022903, 280.0], [107.058197, 158.0], [118.053001, 173.0], [119.033501, 285.0], [125.095802, 674.0], [143.033798, 237.0], [148.040695, 153.0], [152.994598, 216.0], [179.054901, 213.0], [187.097, 544.0], [329.238892, 190.0], [332.681885, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 238.084 Da; putative annotation: N/A; putative formula: C12H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331231", "EXTRACTSCAN": "9692", "SCANS": "9692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-2b043f24666f281fcb30"}, "peaks": [[53.164101, 106.0], [56.137199, 104.0], [57.0331, 112.0], [59.012402, 479.0], [59.565201, 109.0], [59.963902, 126.0], [71.0121, 296.0], [75.007202, 380.0], [85.027901, 999.0], [89.022903, 173.0], [95.012497, 210.0], [99.0075, 299.0], [103.590698, 118.0], [111.987503, 114.0], [113.023102, 580.0], [127.203796, 134.0], [148.179092, 144.0], [162.924194, 126.0], [171.432404, 127.0], [237.076599, 536.0], [345.155701, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylumbelliferyl .beta.-D-glucuronide (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331232", "EXTRACTSCAN": "9693", "SCANS": "9693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9380000000-30849eae321a5db1c749"}, "peaks": [[56.364899, 31.0], [57.0331, 73.0], [59.012501, 260.0], [68.996696, 35.0], [71.012497, 174.0], [72.991699, 69.0], [73.028099, 32.0], [75.007401, 125.0], [76.727501, 37.0], [81.717598, 32.0], [85.028, 331.0], [87.007401, 97.0], [89.023201, 63.0], [95.012604, 76.0], [96.093102, 29.0], [97.028503, 44.0], [99.007401, 131.0], [100.0373, 37.0], [109.028198, 88.0], [113.023102, 264.0], [115.002602, 38.0], [117.017899, 78.0], [121.039597, 40.0], [175.023102, 36.0], [202.063705, 240.0], [217.050201, 999.0], [217.084503, 257.0], [393.078186, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 196.1466 Da; putative annotation: N/A; putative formula: C12H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:7358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331233", "EXTRACTSCAN": "9694", "SCANS": "9694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9500000000-abf14a44833bdf403792"}, "peaks": [[57.0331, 113.0], [58.9963, 75.0], [59.012501, 330.0], [59.442101, 72.0], [59.923, 79.0], [65.313698, 62.0], [71.012497, 151.0], [71.211998, 61.0], [72.991699, 93.0], [75.007301, 124.0], [76.608597, 78.0], [78.162598, 93.0], [84.033699, 70.0], [85.028099, 599.0], [89.023102, 118.0], [92.210999, 69.0], [95.012604, 181.0], [99.007698, 176.0], [101.473198, 71.0], [108.540703, 81.0], [113.022903, 445.0], [121.835701, 95.0], [195.138504, 999.0], [204.694199, 79.0], [209.909103, 75.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 237.1883 Da; putative annotation: N/A; putative formula: C18H23NO-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:5857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331234", "EXTRACTSCAN": "9695", "SCANS": "9695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-0940000000-58ec6aaf28bc00a367e2"}, "peaks": [[116.049004, 23.0], [118.028297, 15.0], [118.064796, 146.0], [120.044098, 14.0], [123.0438, 805.0], [137.023193, 13.0], [138.031204, 22.0], [149.0103, 11.0], [150.031097, 40.0], [151.038895, 745.0], [152.046799, 93.0], [163.026596, 24.0], [164.034195, 351.0], [165.041702, 11.0], [251.095093, 18.0], [252.102097, 10.0], [269.105896, 999.0], [287.165985, 23.0], [406.237915, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 100.0159 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331235", "EXTRACTSCAN": "9696", "SCANS": "9696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1940000000-1b87c716f26e5aa8db79"}, "peaks": [[53.7658, 41.0], [69.033096, 56.0], [72.991798, 66.0], [73.028297, 124.0], [94.028397, 80.0], [96.959, 67.0], [97.028099, 60.0], [99.007401, 85.0], [109.027702, 103.0], [113.955803, 44.0], [117.017799, 276.0], [123.007698, 50.0], [123.043503, 83.0], [124.014801, 93.0], [125.022903, 999.0], [135.043396, 84.0], [135.565506, 52.0], [137.059296, 55.0], [139.002106, 94.0], [140.009903, 153.0], [156.813507, 52.0], [163.0383, 83.0], [168.005096, 282.0], [169.012802, 289.0], [176.592896, 47.0], [177.586304, 48.0], [179.045197, 131.0], [181.0495, 175.0], [195.9991, 69.0], [207.029099, 94.0], [224.948196, 76.0], [225.038193, 99.0], [251.019394, 52.0], [251.055801, 76.0], [269.029694, 668.0], [269.066711, 582.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 142.0997 Da; putative annotation: N/A; putative formula: C8H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:3039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331236", "EXTRACTSCAN": "9697", "SCANS": "9697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-5890000000-00b9e9c6c34a3ed95264"}, "peaks": [[52.073601, 16.0], [59.0098, 31.0], [59.0126, 469.0], [62.8106, 18.0], [70.405098, 50.0], [72.991798, 312.0], [78.824402, 17.0], [85.028503, 25.0], [87.007797, 21.0], [87.9925, 16.0], [111.147499, 18.0], [113.095802, 85.0], [115.038696, 999.0], [115.044998, 16.0], [120.925102, 19.0], [125.095802, 17.0], [159.101593, 304.0], [169.287201, 16.0], [171.1017, 90.0], [201.112701, 30.0], [213.092804, 26.0], [213.113007, 177.0], [213.149002, 250.0], [215.129105, 25.0], [224.779999, 23.0], [231.122299, 17.0], [231.1595, 52.0], [257.140411, 91.0], [275.05661, 36.0], [275.114899, 72.0], [275.150208, 840.0], [275.17749, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(18:0_0:0) - [2-hydroxy-3-[hydroxy-[2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] octadecanoate (delta mass: 284.2175 Da; putative annotation: N/A; putative formula: C17H32OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.538000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-3_Neg_high:scan:5873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331237", "EXTRACTSCAN": "9698", "SCANS": "9698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0020090010-588dc5fe6cb291fb77c4"}, "peaks": [[152.992798, 48.0], [152.993805, 79.0], [152.994797, 88.0], [152.995804, 61.0], [152.996796, 32.0], [178.288498, 32.0], [178.289795, 53.0], [178.291107, 50.0], [222.998596, 25.0], [241.005997, 56.0], [241.007996, 101.0], [241.009995, 137.0], [241.011993, 111.0], [241.014008, 65.0], [281.24649, 26.0], [283.254913, 35.0], [283.257385, 95.0], [283.26001, 160.0], [283.262512, 205.0], [283.265106, 158.0], [283.2677, 91.0], [283.270203, 26.0], [303.230286, 31.0], [303.233185, 30.0], [315.041107, 29.0], [315.044098, 51.0], [315.047089, 66.0], [315.05011, 51.0], [315.053101, 30.0], [419.245789, 27.0], [419.250397, 47.0], [419.255005, 57.0], [419.259613, 41.0], [599.265198, 27.0], [599.27301, 31.0], [599.280884, 30.0], [599.288818, 79.0], [599.296692, 279.0], [599.304504, 603.0], [599.312378, 953.0], [599.320312, 999.0], [599.328186, 661.0], [599.335999, 332.0], [599.343872, 93.0], [883.498413, 43.0], [883.51239, 89.0], [883.526489, 136.0], [883.540588, 137.0], [883.554688, 93.0], [883.568787, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 234.1093 Da; putative annotation: N/A; putative formula: C14H20O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:4041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331238", "EXTRACTSCAN": "9699", "SCANS": "9699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x9-6965000000-e2af7920a72b3b268dc0"}, "peaks": [[55.020802, 24.0], [59.0117, 62.0], [59.015099, 124.0], [71.0158, 225.0], [73.032097, 48.0], [85.033203, 291.0], [85.095802, 15.0], [89.024696, 352.0], [95.018097, 47.0], [101.023697, 334.0], [113.024002, 241.0], [125.019302, 36.0], [131.035004, 325.0], [149.048004, 227.0], [159.029297, 82.0], [161.042603, 493.0], [221.098206, 999.0], [222.098602, 217.0], [383.135193, 32.0], [383.158997, 951.0], [383.190308, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 157.0703 Da; putative annotation: N/A; putative formula: C3H7N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:5608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331239", "EXTRACTSCAN": "9700", "SCANS": "9700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0519300000-fb94d09c32e9aaac2331"}, "peaks": [[59.016998, 18.0], [89.026001, 35.0], [101.026001, 35.0], [113.0252, 31.0], [119.035301, 12.0], [125.026398, 16.0], [130.066193, 57.0], [138.057404, 31.0], [143.035095, 43.0], [161.043701, 170.0], [162.052094, 20.0], [174.055603, 174.0], [179.057007, 139.0], [198.055099, 10.0], [203.056107, 26.0], [206.047394, 71.0], [216.069305, 19.0], [245.066696, 49.0], [246.077698, 11.0], [248.060501, 17.0], [276.089813, 17.0], [308.078796, 53.0], [323.099701, 163.0], [324.098206, 12.0], [336.102203, 10.0], [340.023804, 15.0], [341.109985, 999.0], [341.253296, 10.0], [342.113098, 37.0], [454.1604, 16.0], [498.163605, 483.0], [498.213989, 20.0], [498.261688, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TRICARBALLYLIC ACID (delta mass: 183.5072 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:9714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331240", "EXTRACTSCAN": "9701", "SCANS": "9701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-27574422ff5aede30b6c"}, "peaks": [[69.037598, 93.0], [71.016098, 11.0], [87.046501, 14.0], [113.025902, 226.0], [131.035797, 112.0], [157.014801, 999.0], [175.024307, 23.0], [315.197296, 45.0], [329.677887, 17.0], [337.694092, 54.0], [350.684296, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 424.1292 Da; putative annotation: N/A; putative formula: C13H25N6O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-3-E228_IR002__287:scan:1521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331241", "EXTRACTSCAN": "9702", "SCANS": "9702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9610000000-ff90ccb43813b1b42314"}, "peaks": [[53.479, 185.0], [56.3153, 226.0], [56.755699, 187.0], [59.012199, 542.0], [60.610901, 182.0], [61.151199, 239.0], [71.012299, 382.0], [72.190697, 203.0], [75.958801, 234.0], [89.023003, 265.0], [97.026398, 235.0], [101.022797, 340.0], [150.031601, 298.0], [151.061905, 256.0], [165.054199, 999.0], [166.940201, 246.0], [231.590195, 331.0], [293.950409, 289.0], [370.166412, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 194.0569 Da; putative annotation: N/A; putative formula: C4H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331242", "EXTRACTSCAN": "9703", "SCANS": "9703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-5900000000-81f3c8ca6fc10da04268"}, "peaks": [[57.033001, 20.0], [58.004601, 16.0], [59.012402, 269.0], [71.012398, 493.0], [72.991699, 92.0], [73.028099, 41.0], [75.007301, 110.0], [81.032997, 14.0], [83.012497, 40.0], [85.028099, 267.0], [87.007401, 30.0], [89.023003, 376.0], [91.798698, 40.0], [95.012398, 112.0], [97.028099, 26.0], [99.007301, 23.0], [101.023003, 267.0], [109.028, 32.0], [113.023003, 999.0], [119.0336, 126.0], [121.028297, 40.0], [123.0438, 323.0], [125.0233, 42.0], [129.018005, 27.0], [131.0336, 28.0], [133.028503, 15.0], [135.043793, 211.0], [137.023193, 30.0], [143.033493, 37.0], [151.038895, 29.0], [161.023605, 76.0], [161.044205, 119.0], [161.057098, 13.0], [163.039001, 28.0], [165.055206, 29.0], [177.055099, 16.0], [179.034195, 176.0], [179.054306, 46.0], [193.049606, 463.0], [197.044601, 105.0], [211.060303, 158.0], [219.049805, 16.0], [221.065704, 53.0], [251.056396, 23.0], [253.072098, 20.0], [341.086304, 54.0], [355.105194, 21.0], [373.11319, 34.0], [503.141388, 56.0], [535.165527, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 446.1295 Da; putative annotation: N/A; putative formula: C17H26N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331243", "EXTRACTSCAN": "9704", "SCANS": "9704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-f82aa8fd6c65b13946a3"}, "peaks": [[109.028198, 154.0], [133.028305, 29.0], [134.036301, 17.0], [135.043793, 32.0], [137.0233, 32.0], [161.0233, 58.0], [175.039001, 22.0], [178.026001, 13.0], [179.034302, 11.0], [185.023102, 15.0], [193.049805, 999.0], [194.053101, 23.0], [223.0755, 11.0], [239.070999, 10.0], [251.071396, 11.0], [267.066101, 17.0], [275.071503, 10.0], [291.066193, 24.0], [293.081909, 40.0], [295.061096, 19.0], [309.076202, 19.0], [315.087402, 13.0], [319.060608, 23.0], [325.108398, 17.0], [327.086914, 15.0], [337.072296, 11.0], [351.087189, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 148.0886 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331244", "EXTRACTSCAN": "9705", "SCANS": "9705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1916000000-d7bee08ac678435a5cd0"}, "peaks": [[57.033798, 47.0], [59.013199, 41.0], [65.002602, 52.0], [83.013397, 82.0], [83.049797, 23.0], [93.0345, 46.0], [95.013702, 49.0], [97.065903, 28.0], [107.013802, 61.0], [109.029503, 53.0], [111.008797, 44.0], [119.050301, 34.0], [121.029404, 38.0], [124.016296, 68.0], [125.0243, 104.0], [125.097, 20.0], [127.039902, 142.0], [127.817703, 21.0], [129.817993, 20.0], [137.0242, 167.0], [138.032104, 23.0], [139.004105, 20.0], [151.003494, 89.0], [151.0392, 20.0], [152.011505, 82.0], [153.019302, 907.0], [156.007202, 28.0], [160.040497, 29.0], [161.047699, 37.0], [163.039993, 22.0], [166.998306, 25.0], [173.060501, 137.0], [178.998703, 20.0], [183.138199, 30.0], [193.037994, 82.0], [195.031006, 23.0], [199.040604, 22.0], [200.046494, 22.0], [227.070602, 45.0], [229.050797, 22.0], [229.085098, 20.0], [243.065994, 126.0], [273.041199, 43.0], [273.076691, 65.0], [283.108185, 54.0], [301.034912, 307.0], [301.071899, 198.0], [301.108002, 999.0], [301.158386, 93.0], [301.201111, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 122.0368 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_23LM_BESC-285-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run193:scan:2276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331245", "EXTRACTSCAN": "9706", "SCANS": "9706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0934000000-1283684a608592387274"}, "peaks": [[83.013901, 44.0], [109.029602, 125.0], [125.024498, 36.0], [135.045303, 159.0], [138.032501, 15.0], [139.040207, 26.0], [165.019501, 20.0], [166.027206, 250.0], [173.493195, 17.0], [173.501404, 41.0], [178.027298, 14.0], [181.050705, 999.0], [193.050705, 134.0], [202.078796, 331.0], [202.096497, 21.0], [202.101105, 32.0], [229.086899, 18.0], [230.089798, 29.0], [231.093094, 60.0], [267.102814, 253.0], [271.025909, 10.0], [274.111511, 21.0], [285.076904, 29.0], [303.013611, 14.0], [303.050507, 22.0], [303.087585, 541.0], [303.12381, 55.0], [303.150787, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 41.956 Da; putative annotation: N/A; putative formula: C18H29N5O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_C2_572:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331246", "EXTRACTSCAN": "9707", "SCANS": "9707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kai-5970000000-78375d6dad8ca6f03f67"}, "peaks": [[53.606998, 58.0], [59.0131, 276.0], [59.015701, 56.0], [69.313103, 62.0], [71.0131, 153.0], [76.6474, 71.0], [76.969597, 106.0], [81.418404, 64.0], [89.024002, 96.0], [94.980301, 152.0], [98.970596, 66.0], [100.885201, 72.0], [101.023598, 110.0], [111.019798, 68.0], [118.9804, 178.0], [141.017303, 118.0], [153.016495, 83.0], [163.060593, 104.0], [181.071899, 999.0], [186.359207, 76.0], [196.804703, 79.0], [203.053802, 842.0], [205.016998, 518.0], [223.029404, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 58.131 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_MOCK_12HRS_1_Lipid_016_NEG_23Nov16_Precious_HSS-T3_A924:scan:8242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331247", "EXTRACTSCAN": "9708", "SCANS": "9708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-0490000000-512742ec0cacb62577eb"}, "peaks": [[83.256302, 21.0], [123.094597, 19.0], [135.026093, 25.0], [140.249496, 48.0], [144.133896, 23.0], [155.112106, 85.0], [156.132797, 21.0], [167.158295, 173.0], [168.069199, 28.0], [169.263397, 100.0], [170.1306, 71.0], [172.294693, 58.0], [180.134903, 28.0], [181.193497, 62.0], [183.179199, 143.0], [189.173294, 305.0], [189.872696, 20.0], [193.033707, 27.0], [195.148499, 68.0], [198.912003, 96.0], [202.1259, 25.0], [203.013901, 80.0], [208.188293, 27.0], [209.430405, 120.0], [211.402603, 80.0], [213.025406, 999.0], [214.104904, 56.0], [218.403397, 24.0], [225.193802, 184.0], [227.164597, 299.0], [228.171097, 150.0], [229.171097, 56.0], [235.142593, 33.0], [243.164597, 208.0], [244.367294, 110.0], [253.254898, 572.0], [255.2733, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "763.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331248", "EXTRACTSCAN": "9709", "SCANS": "9709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9200000000-080afbe12af4f0c82039"}, "peaks": [[71.012199, 72.0], [73.027802, 51.0], [78.957397, 471.0], [83.012001, 16.0], [87.006897, 12.0], [89.022697, 70.0], [94.923599, 15.0], [96.920601, 45.0], [96.968002, 999.0], [97.027901, 43.0], [101.022797, 128.0], [113.022697, 36.0], [119.033302, 32.0], [131.033295, 13.0], [143.033707, 27.0], [161.044205, 173.0], [179.055099, 83.0], [221.066193, 74.0], [341.108093, 26.0], [383.119385, 64.0], [425.129211, 16.0], [545.174622, 28.0], [763.194214, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 244.0556 Da; putative annotation: N/A; putative formula: C6H8N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58RM_BESC-833-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run920:scan:5517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331249", "EXTRACTSCAN": "9710", "SCANS": "9710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-3420090000-7c134c26c66840b1156f"}, "peaks": [[54.6078, 26.0], [59.0131, 85.0], [71.013397, 119.0], [80.8955, 27.0], [85.245003, 30.0], [86.998398, 29.0], [87.0084, 64.0], [88.620598, 26.0], [89.0242, 356.0], [101.0243, 203.0], [105.838097, 29.0], [113.024101, 109.0], [119.034698, 53.0], [125.023903, 50.0], [143.035202, 37.0], [153.0168, 70.0], [161.045395, 88.0], [165.017197, 49.0], [179.056107, 279.0], [221.066406, 221.0], [243.048401, 279.0], [253.463303, 32.0], [273.058502, 67.0], [303.069, 34.0], [341.107391, 54.0], [476.335693, 32.0], [503.161499, 844.0], [525.142822, 999.0], [585.166016, 283.0], [585.251221, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 42.0079 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097141_n:scan:1394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331250", "EXTRACTSCAN": "9711", "SCANS": "9711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-7690800000-20478ea63b1411123099"}, "peaks": [[54.3367, 14.0], [56.459499, 14.0], [57.0331, 17.0], [57.974201, 14.0], [59.012501, 349.0], [71.012497, 168.0], [72.991501, 22.0], [73.028, 58.0], [75.007202, 24.0], [83.012299, 48.0], [85.028, 99.0], [85.999199, 21.0], [89.022797, 32.0], [95.012604, 32.0], [97.028198, 18.0], [99.007401, 46.0], [101.022903, 137.0], [111.079697, 28.0], [112.015404, 39.0], [113.0233, 106.0], [115.038902, 29.0], [121.028397, 21.0], [125.0233, 38.0], [125.096001, 129.0], [138.576401, 16.0], [141.091507, 24.0], [141.196899, 17.0], [143.070999, 25.0], [157.086395, 42.0], [159.102295, 20.0], [177.091293, 22.0], [187.096893, 108.0], [203.091095, 22.0], [225.113907, 31.0], [241.108002, 31.0], [261.135101, 25.0], [275.164886, 20.0], [299.16571, 999.0], [308.417786, 18.0], [369.172607, 22.0], [413.19809, 22.0], [443.207703, 512.0], [461.219513, 485.0], [461.284088, 23.0], [503.23999, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 148.0375 Da; putative annotation: D-Arabinonic acid; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_D6:scan:64", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331251", "EXTRACTSCAN": "9712", "SCANS": "9712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-9600000000-a5f24b949d1cde67e253"}, "peaks": [[50.509998, 11.0], [57.033798, 18.0], [57.341702, 11.0], [58.255402, 11.0], [59.013302, 999.0], [62.551998, 11.0], [63.8591, 10.0], [65.828697, 14.0], [71.013298, 143.0], [72.992599, 65.0], [73.028999, 110.0], [75.008301, 893.0], [85.029297, 140.0], [87.0084, 53.0], [87.526703, 15.0], [89.0242, 231.0], [101.0242, 47.0], [101.060699, 46.0], [103.039902, 104.0], [105.019302, 56.0], [111.185997, 13.0], [113.024399, 29.0], [117.019897, 20.0], [119.035004, 52.0], [129.019302, 152.0], [134.744293, 13.0], [140.986603, 50.0], [145.050598, 30.0], [146.045807, 24.0], [146.982697, 26.0], [147.029907, 695.0], [147.066406, 663.0], [161.045807, 18.0], [179.055695, 18.0], [208.823196, 14.0], [327.093506, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)- (delta mass: 72.0216 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_E2:scan:895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331252", "EXTRACTSCAN": "9713", "SCANS": "9713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9701000000-cf1e6608d98d3f421d16"}, "peaks": [[52.1455, 47.0], [54.921398, 46.0], [59.013199, 336.0], [63.115898, 45.0], [69.916199, 47.0], [71.013397, 912.0], [72.9925, 71.0], [73.028999, 275.0], [80.349602, 50.0], [83.013702, 85.0], [85.029198, 322.0], [86.186996, 49.0], [89.024101, 412.0], [95.014099, 63.0], [99.008598, 122.0], [101.0243, 999.0], [113.024399, 499.0], [113.030403, 51.0], [119.0354, 150.0], [125.024696, 71.0], [143.034698, 71.0], [147.184692, 53.0], [152.822998, 51.0], [159.030594, 70.0], [161.045593, 363.0], [179.0578, 67.0], [371.207397, 367.0], [533.259521, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 302.2096 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331253", "EXTRACTSCAN": "9714", "SCANS": "9714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9400400000-9b4fcc0594bedbaeff96"}, "peaks": [[57.0331, 116.0], [57.9743, 57.0], [59.012402, 383.0], [70.1894, 53.0], [71.012497, 469.0], [72.991699, 182.0], [75.007301, 435.0], [85.028099, 634.0], [87.007301, 185.0], [87.334801, 58.0], [89.022903, 95.0], [95.012299, 123.0], [98.062897, 78.0], [99.007401, 124.0], [101.022903, 114.0], [103.002296, 128.0], [113.023102, 694.0], [127.568497, 65.0], [129.191605, 61.0], [150.705902, 66.0], [161.201599, 64.0], [163.075195, 118.0], [164.078293, 61.0], [201.1129, 82.0], [208.890793, 60.0], [253.207108, 60.0], [283.191589, 111.0], [301.202606, 242.0], [324.918488, 61.0], [434.591095, 70.0], [466.174286, 70.0], [477.162994, 364.0], [477.234894, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 102.047 Da; putative annotation: N/A; putative formula: C8H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331254", "EXTRACTSCAN": "9715", "SCANS": "9715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-4920000000-229039a08fee08935903"}, "peaks": [[52.427399, 21.0], [55.378101, 23.0], [59.013599, 214.0], [63.273602, 23.0], [69.034599, 25.0], [71.013802, 235.0], [73.029404, 81.0], [75.319504, 25.0], [85.029297, 107.0], [89.0243, 102.0], [91.820396, 22.0], [96.808197, 26.0], [97.029099, 39.0], [101.0243, 528.0], [106.720398, 25.0], [113.0242, 75.0], [113.563904, 25.0], [115.040001, 81.0], [126.443703, 31.0], [131.034805, 44.0], [154.990494, 231.0], [161.045502, 35.0], [163.061096, 999.0], [163.074799, 47.0], [203.031998, 30.0], [215.011398, 274.0], [218.982895, 93.0], [236.994293, 193.0], [270.028809, 27.0], [283.119507, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 100.0159 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43LM_BESC-388-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run53:scan:2004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331255", "EXTRACTSCAN": "9716", "SCANS": "9716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0910000000-d222fc1898993aee8ff6"}, "peaks": [[75.0084, 42.0], [89.0243, 69.0], [93.034401, 30.0], [107.050003, 41.0], [117.019302, 21.0], [121.029503, 106.0], [123.045097, 21.0], [133.029099, 11.0], [135.029907, 697.0], [149.024307, 22.0], [151.039993, 999.0], [269.066498, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gingerglycolipid B (delta mass: 46.0067 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331256", "EXTRACTSCAN": "9717", "SCANS": "9717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-7689203000-aed1e32fa206ce4608ac"}, "peaks": [[51.436199, 10.0], [53.4729, 12.0], [58.004601, 14.0], [59.012501, 169.0], [71.012497, 164.0], [73.028, 15.0], [83.012802, 19.0], [85.028099, 24.0], [87.007202, 53.0], [89.017799, 15.0], [89.023102, 254.0], [92.615898, 10.0], [95.502502, 11.0], [95.597397, 11.0], [97.028099, 38.0], [101.023201, 235.0], [113.0233, 110.0], [119.033798, 82.0], [125.0233, 101.0], [125.312401, 10.0], [143.033798, 54.0], [161.044296, 53.0], [165.285294, 11.0], [179.054901, 47.0], [221.067093, 18.0], [235.082306, 127.0], [253.092896, 28.0], [260.03299, 10.0], [279.233093, 780.0], [279.435211, 10.0], [287.077393, 27.0], [305.087708, 29.0], [397.135498, 999.0], [415.095703, 19.0], [415.146606, 261.0], [551.348877, 12.0], [558.79071, 10.0], [677.377319, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381054-01!(2E,4E)-12-[(10E,12E)-13-carboxy-3-[(2E,4E)-13-carboxy-12,14-dihydroxy-3,5,7-trimethyltetradeca-2,4-dienoyl]oxy-2-(hydroxymethyl)-8,10,12-trimethyltrideca-10,12-dienoyl]oxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid (delta mass: 342.1982 Da; putative annotation: N/A; putative formula: C25H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1331.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_RG5_01_3187:scan:420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331257", "EXTRACTSCAN": "9718", "SCANS": "9718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029001000-a873c854f9ee9b5cb114"}, "peaks": [[71.0159, 40.0], [89.022301, 19.0], [205.195099, 12.0], [207.174301, 36.0], [249.185898, 62.0], [250.185303, 12.0], [251.164093, 90.0], [267.1922, 17.0], [279.197113, 32.0], [293.174286, 11.0], [297.213715, 15.0], [323.189697, 20.0], [339.184509, 45.0], [341.198486, 999.0], [342.203613, 92.0], [663.369629, 13.0], [665.391418, 90.0], [666.393616, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 194.1067 Da; putative annotation: N/A; putative formula: C10H14N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:10558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331258", "EXTRACTSCAN": "9719", "SCANS": "9719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6903000000-679cb32835e11cd11be9"}, "peaks": [[59.013901, 368.0], [71.014099, 111.0], [72.993103, 298.0], [72.998596, 33.0], [73.0298, 99.0], [75.009201, 50.0], [80.965401, 42.0], [85.0298, 250.0], [89.024399, 112.0], [95.014099, 34.0], [101.024597, 112.0], [103.003998, 175.0], [112.040298, 39.0], [113.024498, 367.0], [131.035004, 90.0], [131.837494, 38.0], [133.014297, 40.0], [151.167297, 34.0], [157.015594, 39.0], [164.070404, 50.0], [175.024902, 79.0], [193.035599, 999.0], [243.191696, 36.0], [267.098602, 48.0], [291.110291, 45.0], [313.092804, 89.0], [366.990997, 39.0], [370.161102, 40.0], [386.994995, 85.0], [387.062897, 74.0], [387.135712, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 128.0262 Da; putative annotation: N/A; putative formula: C9H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S2_W1:scan:988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331259", "EXTRACTSCAN": "9720", "SCANS": "9720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9743000000-1bf088eff2ccbbe7dfe3"}, "peaks": [[59.014, 999.0], [71.012703, 178.0], [79.955299, 162.0], [85.009003, 112.0], [89.0243, 457.0], [113.024696, 193.0], [115.022003, 357.0], [125.023598, 203.0], [127.019203, 205.0], [156.992294, 76.0], [157.0336, 152.0], [175.039993, 400.0], [247.041794, 856.0], [247.0672, 95.0], [307.078491, 742.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 246.1103 Da; putative annotation: N/A; putative formula: C11H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:10678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331260", "EXTRACTSCAN": "9721", "SCANS": "9721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-1913000000-5df0b99865b115c67aee"}, "peaks": [[50.551102, 24.0], [57.033798, 43.0], [59.0131, 35.0], [60.829201, 29.0], [61.936699, 29.0], [65.267197, 26.0], [65.490501, 28.0], [66.015503, 29.0], [68.686699, 28.0], [72.204399, 29.0], [78.266998, 27.0], [80.0438, 29.0], [83.050003, 59.0], [83.7957, 29.0], [94.983498, 33.0], [97.443298, 33.0], [109.029503, 93.0], [112.985703, 162.0], [116.3209, 30.0], [121.029503, 279.0], [126.515198, 31.0], [133.055405, 33.0], [135.045197, 54.0], [153.841904, 33.0], [161.060699, 223.0], [165.055496, 999.0], [166.059601, 104.0], [179.071198, 277.0], [180.074799, 47.0], [182.636703, 32.0], [203.071701, 42.0], [205.086899, 173.0], [206.0914, 38.0], [223.0979, 66.0], [302.826294, 36.0], [306.200989, 33.0], [325.108307, 67.0], [327.12381, 192.0], [333.508606, 33.0], [344.834106, 41.0], [345.134003, 530.0], [346.139008, 103.0], [475.101105, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 269.1113 Da; putative annotation: N/A; putative formula: C9H19NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_c_0_TP4_1:scan:4402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331261", "EXTRACTSCAN": "9722", "SCANS": "9722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-6905000000-934153fbf79c1ec58530"}, "peaks": [[59.013599, 312.0], [63.090599, 52.0], [71.013901, 168.0], [72.009102, 194.0], [74.025101, 114.0], [76.092201, 54.0], [89.024696, 272.0], [98.808197, 58.0], [101.024597, 132.0], [102.935898, 54.0], [104.0354, 782.0], [113.0252, 77.0], [119.034798, 128.0], [119.5364, 63.0], [131.761398, 57.0], [159.555099, 55.0], [169.188599, 60.0], [170.995499, 61.0], [179.056305, 256.0], [213.835999, 58.0], [343.125397, 999.0], [379.682312, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 208.1467 Da; putative annotation: N/A; putative formula: C13H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C1:scan:854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331262", "EXTRACTSCAN": "9723", "SCANS": "9723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9511000000-48369dfaa9ae337b9469"}, "peaks": [[55.635799, 45.0], [57.033901, 118.0], [58.6353, 51.0], [58.866501, 43.0], [59.013302, 999.0], [71.013397, 552.0], [72.992798, 77.0], [73.029099, 264.0], [75.008301, 69.0], [78.938599, 42.0], [83.013603, 62.0], [83.049896, 128.0], [85.029297, 303.0], [87.0084, 134.0], [87.044998, 83.0], [89.024101, 493.0], [97.029602, 65.0], [97.065804, 98.0], [99.008499, 72.0], [99.044998, 174.0], [101.024399, 441.0], [101.060402, 70.0], [111.045502, 66.0], [113.024498, 318.0], [115.040199, 130.0], [119.035004, 195.0], [121.0299, 61.0], [123.045097, 72.0], [125.060898, 115.0], [127.040398, 67.0], [131.034393, 66.0], [139.076797, 90.0], [141.0914, 49.0], [142.021103, 50.0], [145.051407, 92.0], [157.087006, 50.0], [159.1026, 90.0], [161.046204, 104.0], [171.102707, 71.0], [173.082397, 63.0], [179.071503, 87.0], [185.082199, 61.0], [187.0979, 109.0], [201.1138, 54.0], [205.464706, 47.0], [217.109802, 49.0], [225.150299, 249.0], [227.094299, 55.0], [231.878098, 55.0], [387.201202, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 86.0994 Da; putative annotation: N/A; putative formula: C3H10N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:7761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331263", "EXTRACTSCAN": "9724", "SCANS": "9724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-2850de35b7532380d046"}, "peaks": [[55.017899, 16.0], [57.033501, 14.0], [59.012798, 238.0], [71.012802, 223.0], [73.028503, 96.0], [85.028503, 169.0], [89.023399, 77.0], [97.028503, 40.0], [101.023399, 355.0], [103.039299, 24.0], [113.023499, 136.0], [115.039001, 53.0], [127.039101, 23.0], [131.034103, 65.0], [143.034195, 15.0], [145.049896, 30.0], [161.044998, 33.0], [163.036499, 14.0], [163.042297, 14.0], [163.060501, 999.0], [205.1707, 42.0], [248.973801, 21.0], [249.039795, 11.0], [249.076904, 16.0], [249.134293, 248.0], [249.1604, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 102.1159 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0190:scan:2497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331264", "EXTRACTSCAN": "9725", "SCANS": "9725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-1790000000-b6e07c4bdc85ca2f6db4"}, "peaks": [[75.204102, 37.0], [80.916397, 98.0], [81.458298, 37.0], [83.049301, 42.0], [93.939102, 39.0], [97.066002, 59.0], [109.065399, 38.0], [121.588501, 41.0], [132.387604, 40.0], [151.040207, 999.0], [151.113205, 47.0], [160.099792, 41.0], [183.117798, 62.0], [183.176193, 55.0], [195.139893, 58.0], [225.160797, 85.0], [227.007599, 65.0], [227.109497, 191.0], [227.144699, 141.0], [227.164703, 89.0], [235.135101, 63.0], [239.091705, 51.0], [239.129303, 57.0], [266.481201, 47.0], [270.975006, 48.0], [271.019592, 92.0], [271.092804, 76.0], [271.114014, 125.0], [271.134491, 219.0], [271.196106, 186.0], [271.227997, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 462.1877 Da; putative annotation: N/A; putative formula: C28H32O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:11352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331265", "EXTRACTSCAN": "9726", "SCANS": "9726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-7967100000-94341d9597130da01e1c"}, "peaks": [[50.639099, 69.0], [59.562401, 71.0], [59.758701, 79.0], [60.081699, 71.0], [69.206596, 83.0], [71.0131, 105.0], [72.195702, 89.0], [76.506798, 78.0], [78.878098, 90.0], [83.049599, 299.0], [83.8825, 86.0], [97.056099, 77.0], [97.780701, 78.0], [104.969704, 93.0], [112.185997, 80.0], [112.985397, 160.0], [118.591599, 80.0], [121.029503, 450.0], [131.544098, 97.0], [142.1418, 80.0], [147.045105, 114.0], [179.070999, 128.0], [189.091599, 116.0], [194.285294, 107.0], [205.086807, 999.0], [206.090393, 122.0], [300.999115, 187.0], [311.1297, 144.0], [327.123505, 919.0], [408.532593, 94.0], [456.734985, 103.0], [584.23053, 111.0], [710.378296, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 177.0486 Da; putative annotation: N/A; putative formula: C5H12N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_X:scan:777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331266", "EXTRACTSCAN": "9727", "SCANS": "9727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yi-5932000000-642f2b763e2c66162d03"}, "peaks": [[57.033798, 38.0], [59.013, 192.0], [71.013199, 84.0], [72.9925, 24.0], [75.008102, 170.0], [78.473701, 17.0], [79.9571, 18.0], [80.964798, 83.0], [85.024399, 32.0], [85.029099, 419.0], [86.0327, 22.0], [87.008499, 38.0], [89.024002, 21.0], [90.177902, 17.0], [95.013496, 159.0], [96.9599, 96.0], [99.008598, 188.0], [103.003502, 37.0], [106.981102, 17.0], [107.050102, 279.0], [108.053398, 27.0], [113.024498, 999.0], [113.032303, 36.0], [114.028, 118.0], [117.019501, 110.0], [121.029701, 21.0], [124.007896, 84.0], [129.018707, 29.0], [147.045197, 205.0], [157.013901, 18.0], [165.055801, 604.0], [168.764603, 19.0], [175.024796, 225.0], [186.878006, 22.0], [204.989197, 28.0], [216.028397, 29.0], [222.044998, 76.0], [236.963196, 21.0], [245.563095, 19.0], [252.054993, 36.0], [273.077393, 36.0], [283.082611, 517.0], [284.086914, 193.0], [284.984314, 30.0], [351.050415, 394.0], [351.196411, 117.0], [352.050415, 165.0], [352.144714, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(3S,4aS,7R,8R,8aS)-3,4'-Dihydroxy-4,4,7,8a-tetramethyl-6'-oxospiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-7,8-dihydro-3H-furo[2,3-e]isoindole]-2-yl] acetate (delta mass: 886.4578 Da; putative annotation: N/A; putative formula: C38H66N10O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1328.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8270:scan:476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331267", "EXTRACTSCAN": "9728", "SCANS": "9728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0001900000-02c21583fbaa979c22fb"}, "peaks": [[176.037292, 12.0], [177.042496, 24.0], [382.2034, 153.0], [383.202911, 14.0], [400.213196, 132.0], [401.224915, 13.0], [442.224213, 999.0], [443.228699, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Methyluric acid (delta mass: 181.0633 Da; putative annotation: N/A; putative formula: C3H11N5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:2698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331268", "EXTRACTSCAN": "9729", "SCANS": "9729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-a135dc137d9a8e4c2ad0"}, "peaks": [[61.988098, 35.0], [66.009102, 43.0], [66.009399, 64.0], [66.009598, 59.0], [66.009903, 36.0], [79.956703, 38.0], [79.957001, 62.0], [79.957298, 71.0], [79.957703, 50.0], [96.9599, 35.0], [96.960403, 33.0], [110.0345, 104.0], [110.035004, 241.0], [110.035599, 389.0], [110.036102, 425.0], [110.036697, 290.0], [110.037201, 153.0], [110.037697, 47.0], [122.023201, 36.0], [122.023903, 32.0], [123.005798, 40.0], [123.0065, 88.0], [123.007103, 140.0], [123.007797, 149.0], [123.0084, 99.0], [123.009102, 50.0], [138.031296, 32.0], [156.040695, 42.0], [156.041595, 54.0], [156.042603, 42.0], [166.010803, 50.0], [166.011795, 109.0], [166.012802, 173.0], [166.013794, 181.0], [166.014801, 119.0], [166.0159, 60.0], [180.051697, 30.0], [180.052902, 43.0], [180.054001, 35.0], [181.032898, 88.0], [181.034103, 318.0], [181.035202, 650.0], [181.036407, 999.0], [181.037598, 984.0], [181.038696, 632.0], [181.039902, 303.0], [181.041, 88.0], [181.054901, 32.0], [181.056107, 43.0], [181.057205, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-3-E046_IR002__332:scan:4650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331269", "EXTRACTSCAN": "9730", "SCANS": "9730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-4cecfea6622c201588c5"}, "peaks": [[59.012199, 999.0], [61.995899, 10.0], [71.0121, 94.0], [73.027901, 41.0], [85.027802, 19.0], [87.007103, 22.0], [101.022903, 47.0], [113.023003, 11.0], [131.033798, 94.0], [137.116699, 10.0], [191.055298, 67.0], [232.954102, 10.0], [234.860306, 12.0], [241.511703, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 194.2002 Da; putative annotation: N/A; putative formula: C14H26)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331270", "EXTRACTSCAN": "9731", "SCANS": "9731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9550000000-79ebe36165386a217f14"}, "peaks": [[55.018799, 37.0], [55.491798, 11.0], [57.0345, 23.0], [58.005901, 40.0], [59.010399, 23.0], [59.013901, 530.0], [71.014, 541.0], [72.993202, 61.0], [73.0298, 51.0], [83.013901, 44.0], [85.029602, 131.0], [87.009003, 29.0], [89.024498, 401.0], [95.013802, 24.0], [99.009102, 16.0], [101.024498, 341.0], [102.3564, 11.0], [106.722603, 12.0], [113.024597, 172.0], [119.035004, 215.0], [121.050903, 216.0], [125.0243, 13.0], [131.035004, 22.0], [143.034698, 42.0], [149.045395, 26.0], [159.029404, 24.0], [161.045502, 137.0], [179.050797, 72.0], [217.114197, 11.0], [242.135193, 12.0], [283.06369, 260.0], [283.224487, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 42.0089 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:9551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331271", "EXTRACTSCAN": "9732", "SCANS": "9732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-7934000000-514c1d1e0dae470c446f"}, "peaks": [[59.013199, 425.0], [62.467499, 74.0], [67.688499, 69.0], [71.013199, 340.0], [83.049698, 279.0], [83.0634, 86.0], [89.024101, 649.0], [101.024101, 193.0], [109.029503, 176.0], [112.985397, 202.0], [113.0243, 122.0], [119.034698, 112.0], [121.029198, 296.0], [122.5588, 81.0], [127.800499, 86.0], [128.888702, 75.0], [129.707596, 81.0], [147.045105, 134.0], [151.003906, 118.0], [165.780304, 106.0], [169.014099, 154.0], [179.056503, 169.0], [186.447601, 88.0], [188.915207, 89.0], [189.091797, 157.0], [205.0867, 711.0], [206.089996, 152.0], [221.352203, 88.0], [327.123688, 999.0], [328.127808, 148.0], [345.024811, 102.0], [389.137299, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl trans-caffeate (delta mass: 178.0261 Da; putative annotation: N/A; putative formula: C9H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331272", "EXTRACTSCAN": "9733", "SCANS": "9733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0980000000-88328d5beb9e9d861286"}, "peaks": [[75.007202, 12.0], [91.798599, 23.0], [99.9245, 42.0], [105.033302, 31.0], [115.919197, 10.0], [121.027901, 13.0], [133.028198, 327.0], [134.036301, 41.0], [134.059494, 10.0], [135.0439, 186.0], [137.022995, 65.0], [139.039307, 12.0], [148.0392, 57.0], [161.023407, 75.0], [177.018204, 44.0], [178.025894, 53.0], [179.033997, 205.0], [207.065399, 999.0], [227.0336, 14.0], [227.070801, 18.0], [255.030197, 36.0], [283.025299, 11.0], [284.03299, 32.0], [309.086792, 34.0], [366.953796, 29.0], [384.964294, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FERULIC ACID (delta mass: 194.0575 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331273", "EXTRACTSCAN": "9734", "SCANS": "9734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0900000000-a8cdc706a94fc077372d"}, "peaks": [[59.012501, 73.0], [117.033203, 88.0], [133.028305, 21.0], [134.035995, 999.0], [135.043106, 14.0], [137.0233, 13.0], [149.059601, 116.0], [161.0233, 30.0], [161.059601, 66.0], [165.054993, 13.0], [178.026199, 27.0], [179.070297, 43.0], [193.049698, 628.0], [221.081207, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 147.9067 Da; putative annotation: N/A; putative formula: C3HO-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.952000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_506:scan:6843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331274", "EXTRACTSCAN": "9735", "SCANS": "9735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3900000000-1df754b1c36fd558d39b"}, "peaks": [[57.794899, 88.0], [58.444, 86.0], [71.013496, 400.0], [73.029198, 263.0], [85.029297, 380.0], [87.0084, 107.0], [89.024101, 157.0], [99.008797, 214.0], [101.0243, 999.0], [113.024498, 875.0], [118.904099, 816.0], [125.0242, 93.0], [143.034393, 102.0], [159.029907, 408.0], [161.045898, 947.0], [202.037598, 82.0], [212.915802, 164.0], [214.910706, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 150.2416 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:5759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331275", "EXTRACTSCAN": "9736", "SCANS": "9736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-7f4732c8771fca9733c0"}, "peaks": [[57.033199, 31.0], [59.012299, 222.0], [60.998001, 12.0], [71.012398, 82.0], [72.9916, 16.0], [73.028, 16.0], [75.007202, 109.0], [85.027901, 402.0], [87.007202, 45.0], [89.022903, 32.0], [90.003502, 14.0], [95.012199, 147.0], [99.007103, 155.0], [103.0019, 77.0], [107.046997, 17.0], [110.939301, 180.0], [112.936302, 352.0], [113.022697, 999.0], [114.026299, 24.0], [115.001999, 32.0], [117.017197, 68.0], [129.017899, 48.0], [138.763397, 14.0], [175.022995, 257.0], [286.971405, 65.0], [288.967987, 153.0], [324.945587, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-2-methoxybenzaldehyde (delta mass: 27.0101 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_BQ_CY:scan:1108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331276", "EXTRACTSCAN": "9737", "SCANS": "9737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0900000000-5982d1caf13f627d9565"}, "peaks": [[83.012703, 12.0], [90.033798, 10.0], [108.0205, 218.0], [111.007401, 28.0], [121.028099, 13.0], [122.036102, 12.0], [123.044098, 18.0], [131.036407, 12.0], [134.023804, 45.0], [135.031693, 67.0], [136.005997, 13.0], [136.015503, 709.0], [146.023605, 21.0], [150.000504, 19.0], [151.039093, 999.0], [162.002899, 10.0], [162.018707, 233.0], [163.026703, 83.0], [177.902206, 65.0], [177.996307, 75.0], [178.0504, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304979 Harmane (delta mass: 79.9493 Da; putative annotation: N/A; putative formula: H3O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_47NEG:scan:5356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331277", "EXTRACTSCAN": "9738", "SCANS": "9738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-dbe675f64d90904ae31e"}, "peaks": [[100.933701, 10.0], [102.933701, 13.0], [165.038406, 12.0], [166.046494, 36.0], [181.070099, 999.0], [197.064896, 25.0], [261.027496, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 240.1005 Da; putative annotation: N/A; putative formula: C5H16N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_105NEG:scan:5226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331278", "EXTRACTSCAN": "9739", "SCANS": "9739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9710800000-f5afc848d632c326fff5"}, "peaks": [[53.130199, 20.0], [55.670101, 18.0], [62.595001, 18.0], [71.013901, 61.0], [72.993401, 48.0], [75.009003, 168.0], [75.958298, 17.0], [77.374397, 16.0], [79.957703, 19.0], [80.965401, 23.0], [84.438599, 17.0], [85.0299, 704.0], [85.0327, 24.0], [87.009102, 43.0], [95.014397, 22.0], [96.960403, 37.0], [101.745201, 17.0], [103.327003, 19.0], [111.0093, 28.0], [113.025002, 174.0], [115.004303, 26.0], [115.972298, 17.0], [127.974403, 17.0], [129.020294, 85.0], [147.030899, 99.0], [157.196503, 18.0], [158.979401, 27.0], [175.026199, 22.0], [185.762207, 17.0], [191.020996, 354.0], [195.1035, 61.0], [209.031494, 123.0], [239.094193, 36.0], [255.162506, 22.0], [263.166199, 19.0], [303.984802, 22.0], [413.220306, 29.0], [431.122711, 37.0], [431.177094, 72.0], [431.233185, 999.0], [431.319489, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 268.0794 Da; putative annotation: N/A; putative formula: C7H4N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331279", "EXTRACTSCAN": "9740", "SCANS": "9740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6912000000-d6a04a59c036eef28c6a"}, "peaks": [[51.862598, 13.0], [59.012501, 113.0], [61.694801, 12.0], [64.5065, 13.0], [67.257004, 22.0], [67.260101, 109.0], [69.032997, 37.0], [69.909401, 15.0], [71.008698, 26.0], [71.012497, 441.0], [73.0243, 20.0], [73.028198, 368.0], [80.184196, 11.0], [81.033096, 33.0], [83.012497, 75.0], [85.028198, 226.0], [87.007301, 43.0], [89.023102, 63.0], [95.012703, 142.0], [96.9114, 22.0], [97.028198, 201.0], [97.143799, 12.0], [99.044098, 15.0], [101.023201, 439.0], [113.023201, 888.0], [113.031403, 26.0], [115.039001, 51.0], [119.033997, 34.0], [125.023201, 39.0], [143.033997, 110.0], [161.044601, 999.0], [179.055298, 82.0], [186.021194, 38.0], [203.055695, 136.0], [220.012604, 17.0], [263.077209, 329.0], [278.785706, 13.0], [305.087585, 76.0], [323.098785, 134.0], [333.112091, 28.0], [361.105194, 46.0], [383.119385, 387.0], [429.125214, 114.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 368.1327 Da; putative annotation: N/A; putative formula: C15H28O6S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S01_neg_2:scan:992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331280", "EXTRACTSCAN": "9741", "SCANS": "9741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-4900000000-15aeded129287c6bd1ba"}, "peaks": [[57.0336, 30.0], [59.012901, 89.0], [68.994598, 33.0], [71.012901, 670.0], [71.017303, 40.0], [72.992203, 54.0], [73.028503, 107.0], [81.033699, 70.0], [83.013, 64.0], [83.049103, 105.0], [85.028603, 265.0], [87.007896, 75.0], [88.0159, 34.0], [89.023697, 93.0], [95.012901, 36.0], [96.959702, 23.0], [97.0289, 37.0], [99.007896, 113.0], [99.044296, 83.0], [101.023399, 291.0], [103.039398, 51.0], [109.028503, 116.0], [111.044098, 41.0], [112.984802, 141.0], [113.023697, 229.0], [116.9282, 26.0], [123.007698, 145.0], [123.045303, 37.0], [124.0159, 29.0], [125.023804, 99.0], [127.0392, 360.0], [128.043304, 26.0], [138.031494, 999.0], [139.039398, 191.0], [143.0345, 42.0], [145.050003, 252.0], [153.055099, 822.0], [154.059494, 44.0], [161.045105, 195.0], [169.050598, 155.0], [177.076004, 27.0], [183.066299, 65.0], [201.076904, 105.0], [219.086899, 208.0], [219.556503, 100.0], [226.953201, 23.0], [250.792603, 24.0], [331.395508, 23.0], [475.183685, 95.0], [521.168518, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 243.0311 Da; putative annotation: N/A; putative formula: C8H9N3O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_AAM_S3_W1:scan:1252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331281", "EXTRACTSCAN": "9742", "SCANS": "9742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fu-1970000000-65ebef185a26c8cf8878"}, "peaks": [[59.014198, 76.0], [61.992699, 233.0], [87.007004, 69.0], [113.033798, 157.0], [128.013306, 167.0], [131.073196, 225.0], [134.041595, 114.0], [139.027802, 58.0], [149.047501, 240.0], [156.1026, 338.0], [177.020203, 65.0], [189.0242, 203.0], [192.104599, 955.0], [210.113693, 999.0], [214.125305, 72.0], [225.117004, 74.0], [225.1259, 222.0], [255.089706, 472.0], [260.115906, 79.0], [273.097107, 122.0], [409.209991, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 958.4612 Da; putative annotation: N/A; putative formula: C69H58N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331282", "EXTRACTSCAN": "9743", "SCANS": "9743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2902000000-4cb3c737203f448f4d1a"}, "peaks": [[82.518799, 44.0], [85.028503, 408.0], [86.983803, 48.0], [87.007797, 104.0], [89.023499, 63.0], [95.012901, 106.0], [99.007797, 238.0], [101.023399, 59.0], [103.002701, 122.0], [108.020798, 127.0], [109.028503, 49.0], [112.984802, 169.0], [113.023499, 907.0], [116.363403, 54.0], [124.996399, 41.0], [129.0186, 65.0], [132.394196, 44.0], [135.452499, 45.0], [152.010895, 172.0], [153.0186, 191.0], [157.013596, 56.0], [167.034698, 447.0], [175.0242, 300.0], [190.293396, 46.0], [193.035202, 526.0], [210.752899, 79.0], [237.1185, 51.0], [289.05719, 62.0], [303.507996, 65.0], [351.057404, 999.0], [351.081512, 63.0], [395.246613, 45.0], [534.929077, 45.0], [706.818176, 53.0], [957.449585, 85.0], [1133.485352, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 322.0899 Da; putative annotation: N/A; putative formula: C10H6N14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:2731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331283", "EXTRACTSCAN": "9744", "SCANS": "9744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-5904300000-ec807d2c618da30647f5"}, "peaks": [[71.013, 370.0], [73.028702, 85.0], [83.012901, 66.0], [85.028503, 213.0], [87.007797, 32.0], [89.023399, 205.0], [95.012901, 49.0], [97.028603, 40.0], [99.007599, 177.0], [101.023399, 411.0], [110.487198, 31.0], [113.0233, 442.0], [114.189102, 28.0], [119.033997, 68.0], [125.023598, 36.0], [125.402199, 28.0], [138.941895, 31.0], [143.0336, 91.0], [155.616592, 34.0], [161.044296, 318.0], [173.539703, 540.0], [217.859207, 30.0], [323.097198, 999.0], [324.102203, 42.0], [437.128693, 777.0], [437.190796, 56.0], [438.132599, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 324.1055 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_4_5ul:scan:1388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331284", "EXTRACTSCAN": "9745", "SCANS": "9745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-6911000000-c9ec1906ef04d7ebb81e"}, "peaks": [[52.603298, 56.0], [58.690399, 54.0], [59.012798, 356.0], [61.917, 57.0], [63.611698, 53.0], [65.308601, 50.0], [66.5261, 52.0], [71.012901, 234.0], [72.992104, 201.0], [73.028503, 330.0], [82.399498, 58.0], [85.028503, 235.0], [87.007698, 186.0], [89.023399, 282.0], [95.012703, 80.0], [95.094398, 65.0], [101.0233, 288.0], [104.859299, 76.0], [113.023499, 999.0], [119.033997, 240.0], [131.033905, 440.0], [140.785004, 60.0], [157.013504, 150.0], [159.0448, 58.0], [161.0448, 67.0], [169.883194, 68.0], [175.023804, 589.0], [176.836197, 58.0], [179.055496, 186.0], [215.901703, 185.0], [250.776505, 57.0], [293.087494, 469.0], [303.507507, 110.0], [337.076813, 340.0], [437.049286, 68.0], [480.825195, 67.0], [517.141724, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Harmol Hydrochloride (delta mass: 162.0628 Da; putative annotation: N/A; putative formula: C7H15PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:4690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331285", "EXTRACTSCAN": "9746", "SCANS": "9746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-02398e829fc5135c9511"}, "peaks": [[129.757706, 24.0], [135.248901, 22.0], [148.749298, 53.0], [160.160797, 27.0], [161.0448, 30.0], [162.8367, 26.0], [173.5327, 136.0], [173.551605, 142.0], [179.034698, 33.0], [182.058197, 78.0], [197.081406, 999.0], [197.097504, 27.0], [235.083298, 40.0], [285.190399, 42.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 385.2104 Da; putative annotation: N/A; putative formula: C22H32N3O-1PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_E5:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331286", "EXTRACTSCAN": "9747", "SCANS": "9747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7904000000-23cf812fb56f415941db"}, "peaks": [[55.018299, 18.0], [57.034, 23.0], [59.013302, 259.0], [70.905602, 10.0], [71.013397, 528.0], [73.029099, 205.0], [75.008598, 11.0], [83.013397, 51.0], [85.029198, 202.0], [87.008499, 19.0], [89.0242, 287.0], [95.013802, 28.0], [97.029297, 17.0], [99.008698, 97.0], [101.024399, 715.0], [104.413902, 12.0], [113.024597, 383.0], [119.035103, 67.0], [125.024399, 23.0], [129.020294, 14.0], [131.035004, 161.0], [131.761597, 11.0], [143.035095, 84.0], [146.937805, 10.0], [149.046005, 34.0], [159.0298, 77.0], [161.0457, 400.0], [168.784393, 10.0], [191.056793, 18.0], [209.154907, 72.0], [349.353394, 10.0], [371.207611, 999.0], [449.003601, 12.0], [503.250885, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 371.1216 Da; putative annotation: N/A; putative formula: C16H21NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_F2:scan:646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331287", "EXTRACTSCAN": "9748", "SCANS": "9748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-9710100000-ba50f9663548b04ddb00"}, "peaks": [[59.013302, 717.0], [61.7164, 203.0], [65.629501, 220.0], [71.013298, 579.0], [72.205803, 233.0], [86.400703, 225.0], [89.0242, 999.0], [94.257599, 249.0], [95.639397, 220.0], [101.0243, 771.0], [102.317902, 229.0], [111.945602, 214.0], [113.024399, 580.0], [119.0354, 565.0], [161.046295, 359.0], [163.651596, 250.0], [176.782806, 252.0], [228.138, 279.0], [295.714996, 255.0], [402.967987, 275.0], [461.290802, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 113.0272 Da; putative annotation: N/A; putative formula: C8H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:5814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331288", "EXTRACTSCAN": "9749", "SCANS": "9749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-b4415c69609760c16693"}, "peaks": [[55.017502, 11.0], [57.0331, 41.0], [59.012402, 297.0], [60.015701, 21.0], [71.012299, 100.0], [72.015701, 11.0], [72.9916, 54.0], [73.027901, 18.0], [74.023201, 150.0], [74.962799, 13.0], [75.007202, 108.0], [85.027901, 463.0], [86.031197, 83.0], [87.007202, 60.0], [89.022797, 41.0], [95.012199, 176.0], [96.015602, 31.0], [99.007103, 175.0], [100.010399, 30.0], [103.001999, 79.0], [110.939301, 177.0], [111.006699, 13.0], [111.942703, 49.0], [112.936302, 555.0], [113.022697, 999.0], [114.026001, 207.0], [115.0019, 34.0], [117.017601, 81.0], [118.020798, 11.0], [124.005501, 22.0], [129.017502, 56.0], [130.020798, 12.0], [157.012207, 22.0], [175.022995, 206.0], [176.026199, 53.0], [192.064804, 107.0], [287.974609, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 133.0734 Da; putative annotation: N/A; putative formula: C5H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run239:scan:4956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331289", "EXTRACTSCAN": "9750", "SCANS": "9750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3910000000-aec80ef165520503c7eb"}, "peaks": [[56.612598, 13.0], [59.013199, 102.0], [61.8218, 15.0], [71.013397, 191.0], [72.992699, 22.0], [73.028999, 41.0], [77.701302, 16.0], [85.029404, 27.0], [86.060799, 83.0], [87.008301, 43.0], [89.0242, 214.0], [101.024498, 147.0], [112.040398, 34.0], [113.0243, 33.0], [114.056, 33.0], [119.035004, 137.0], [129.018906, 26.0], [130.0504, 23.0], [131.034897, 53.0], [132.066605, 999.0], [159.030197, 35.0], [161.045502, 103.0], [179.056107, 378.0], [221.066605, 175.0], [223.900406, 17.0], [235.039307, 16.0], [281.087402, 71.0], [317.640503, 18.0], [341.107788, 181.0], [388.299988, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Phenylethyl 2-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:2106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331290", "EXTRACTSCAN": "9751", "SCANS": "9751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-4900600000-740fd99a466edba5e013"}, "peaks": [[59.013199, 173.0], [71.013397, 169.0], [72.992699, 15.0], [73.029099, 16.0], [85.029198, 19.0], [89.0242, 438.0], [101.024399, 187.0], [113.024597, 48.0], [119.034798, 35.0], [125.024902, 13.0], [131.035095, 178.0], [135.045105, 88.0], [137.024902, 13.0], [149.045502, 669.0], [161.045898, 21.0], [179.035095, 239.0], [179.051697, 18.0], [179.057007, 10.0], [191.056, 124.0], [223.097107, 30.0], [251.077103, 13.0], [253.109207, 10.0], [311.098389, 24.0], [394.349487, 11.0], [415.161102, 999.0], [453.456085, 10.0], [475.124512, 163.0], [475.183685, 56.0], [475.283203, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 312.1571 Da; putative annotation: N/A; putative formula: C16H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run246:scan:1608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331291", "EXTRACTSCAN": "9752", "SCANS": "9752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2910200000-4fe459d22110b3a04976"}, "peaks": [[71.013702, 129.0], [73.029404, 180.0], [75.008698, 12.0], [83.013802, 17.0], [85.029404, 72.0], [87.008698, 82.0], [87.045097, 25.0], [89.0243, 146.0], [97.029503, 11.0], [99.008698, 18.0], [101.024399, 392.0], [101.028397, 14.0], [101.030197, 12.0], [103.0401, 97.0], [111.008797, 29.0], [113.024498, 57.0], [115.0401, 96.0], [119.035004, 80.0], [125.024399, 21.0], [127.0401, 12.0], [129.019394, 42.0], [131.035004, 104.0], [134.061203, 25.0], [135.045197, 11.0], [135.081604, 99.0], [143.035004, 112.0], [145.050705, 77.0], [148.040497, 26.0], [159.029907, 200.0], [160.040405, 10.0], [161.045593, 31.0], [163.061203, 999.0], [163.069595, 11.0], [163.073593, 18.0], [179.056198, 62.0], [202.078796, 27.0], [205.071793, 177.0], [235.082504, 11.0], [263.113586, 10.0], [265.092896, 144.0], [275.113708, 21.0], [295.10849, 26.0], [307.10379, 14.0], [325.114197, 32.0], [411.202606, 70.0], [429.176514, 501.0], [429.212494, 47.0], [475.174988, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 496.1373 Da; putative annotation: N/A; putative formula: C21H21N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:1281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331292", "EXTRACTSCAN": "9753", "SCANS": "9753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-9417001000-340af513997e6a06a4eb"}, "peaks": [[51.621498, 58.0], [59.012402, 561.0], [60.244598, 76.0], [63.144901, 69.0], [64.198097, 64.0], [71.012398, 449.0], [73.028099, 271.0], [78.388397, 69.0], [85.027802, 77.0], [89.023003, 999.0], [89.1119, 77.0], [99.0075, 734.0], [101.022903, 404.0], [113.0233, 140.0], [131.033707, 185.0], [149.044296, 314.0], [165.990799, 84.0], [174.954803, 258.0], [175.688797, 77.0], [191.055893, 333.0], [282.052704, 139.0], [293.04541, 294.0], [304.913788, 200.0], [314.041107, 109.0], [323.092194, 79.0], [325.060303, 95.0], [333.076691, 607.0], [350.079315, 860.0], [351.087189, 798.0], [461.615601, 76.0], [467.026398, 85.0], [473.509186, 76.0], [593.593811, 95.0], [645.182617, 596.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 1,6-bis(acetyloxy)-7,11-dihydroxyabieta-8,11,13-trien-18-oate (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:2489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331293", "EXTRACTSCAN": "9754", "SCANS": "9754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-2055900000-1a8c5357d89bc3ba460e"}, "peaks": [[56.844101, 20.0], [59.012299, 303.0], [60.082401, 19.0], [88.793198, 19.0], [88.925903, 24.0], [102.267899, 21.0], [109.134399, 20.0], [188.660004, 21.0], [189.700607, 22.0], [215.1073, 148.0], [253.123505, 243.0], [271.134186, 147.0], [283.135712, 23.0], [285.149506, 232.0], [303.160889, 57.0], [341.175903, 33.0], [359.14209, 47.0], [359.186707, 754.0], [419.151489, 52.0], [419.207886, 999.0], [461.218414, 341.0], [462.717804, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 326.1739 Da; putative annotation: N/A; putative formula: C18H30OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331294", "EXTRACTSCAN": "9755", "SCANS": "9755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h09-9621010000-4cbcedc5c58dec2241b0"}, "peaks": [[53.956001, 29.0], [57.0331, 139.0], [58.620998, 34.0], [59.012402, 579.0], [67.351501, 32.0], [71.012398, 362.0], [72.9916, 80.0], [73.027901, 53.0], [75.007202, 255.0], [85.028099, 876.0], [87.007301, 243.0], [89.022903, 170.0], [91.791801, 52.0], [95.012199, 250.0], [97.028198, 89.0], [99.007301, 355.0], [103.002197, 117.0], [111.007401, 47.0], [113.023003, 999.0], [113.030602, 61.0], [115.002296, 137.0], [117.017998, 159.0], [121.027496, 51.0], [127.075104, 129.0], [128.110504, 39.0], [129.018204, 113.0], [135.044006, 147.0], [137.059998, 45.0], [157.014206, 37.0], [165.054504, 168.0], [175.0242, 176.0], [263.82901, 42.0], [275.129395, 613.0], [288.50119, 43.0], [293.139587, 464.0], [325.164398, 454.0], [469.565796, 45.0], [501.198212, 796.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 328.1316 Da; putative annotation: N/A; putative formula: C11H26N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331295", "EXTRACTSCAN": "9756", "SCANS": "9756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imr-9411110000-5726b0af3308e693287a"}, "peaks": [[55.352001, 117.0], [57.033001, 120.0], [59.012299, 466.0], [64.246498, 117.0], [68.634102, 127.0], [71.012299, 395.0], [71.287804, 128.0], [75.007301, 271.0], [85.027901, 695.0], [89.577797, 121.0], [91.455597, 107.0], [95.012199, 183.0], [99.007202, 191.0], [113.023102, 999.0], [123.043297, 131.0], [150.977905, 247.0], [238.995407, 185.0], [282.183289, 115.0], [282.394501, 125.0], [327.123901, 294.0], [344.225586, 116.0], [483.124512, 416.0], [489.412415, 134.0], [503.152313, 210.0], [503.250885, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 421.0596 Da; putative annotation: N/A; putative formula: C26H15NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331296", "EXTRACTSCAN": "9757", "SCANS": "9757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0961110000-1807023269783954aa78"}, "peaks": [[57.0331, 11.0], [61.9869, 18.0], [81.033203, 52.0], [83.012199, 32.0], [92.175598, 12.0], [93.033096, 61.0], [112.984299, 199.0], [119.049004, 88.0], [123.0438, 247.0], [124.047096, 15.0], [125.023102, 152.0], [135.043793, 19.0], [149.023193, 18.0], [151.002502, 23.0], [167.033905, 854.0], [168.037506, 60.0], [179.034103, 97.0], [180.972198, 27.0], [189.016296, 22.0], [189.054901, 13.0], [222.992294, 11.0], [226.987503, 26.0], [248.960007, 66.0], [250.987396, 66.0], [262.987793, 11.0], [273.076996, 999.0], [274.080505, 157.0], [295.058594, 69.0], [296.062988, 12.0], [311.024689, 26.0], [316.947693, 26.0], [329.033813, 44.0], [330.038086, 11.0], [357.029388, 94.0], [358.056305, 130.0], [359.059692, 19.0], [380.036713, 27.0], [435.129791, 183.0], [436.133087, 41.0], [457.112091, 25.0], [473.076202, 32.0], [519.081787, 15.0], [520.106995, 175.0], [521.111877, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 15.0279 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P5D:scan:369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331297", "EXTRACTSCAN": "9758", "SCANS": "9758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-bac05fffd53c13426584"}, "peaks": [[90.042603, 12.0], [107.045303, 18.0], [133.029205, 17.0], [134.032303, 71.0], [134.036896, 251.0], [135.040298, 999.0], [149.060303, 15.0], [150.063797, 142.0], [173.459396, 17.0], [178.026794, 34.0], [179.030197, 375.0], [194.053696, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 310.1048 Da; putative annotation: N/A; putative formula: C15H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:11081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331298", "EXTRACTSCAN": "9759", "SCANS": "9759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-8797000000-f553d8ace1fc22a6b1df"}, "peaks": [[59.013, 106.0], [59.2155, 49.0], [61.5994, 52.0], [61.987598, 150.0], [62.466202, 46.0], [63.805801, 53.0], [69.943497, 50.0], [71.013199, 62.0], [71.513496, 58.0], [77.231102, 55.0], [79.847603, 53.0], [83.049698, 327.0], [84.511597, 53.0], [89.513901, 49.0], [90.204102, 51.0], [91.912804, 166.0], [91.915398, 78.0], [93.221802, 63.0], [96.379402, 61.0], [109.014503, 58.0], [109.029404, 69.0], [112.985497, 100.0], [121.029297, 498.0], [125.703903, 50.0], [145.029099, 74.0], [145.898804, 52.0], [147.045303, 208.0], [151.816193, 52.0], [157.171097, 58.0], [161.060699, 112.0], [179.070908, 84.0], [203.071701, 197.0], [204.074097, 76.0], [205.086807, 934.0], [205.0961, 78.0], [206.090302, 175.0], [206.915802, 61.0], [253.020493, 63.0], [268.804688, 70.0], [269.930115, 55.0], [326.111115, 137.0], [327.123993, 999.0], [328.127808, 241.0], [635.705688, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 77.9862 Da; putative annotation: N/A; putative formula: C3H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_12:scan:4484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331299", "EXTRACTSCAN": "9760", "SCANS": "9760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6953800000-a072d63a41c001dce862"}, "peaks": [[59.012798, 200.0], [59.548698, 54.0], [61.283699, 62.0], [61.987301, 109.0], [61.994598, 51.0], [62.643002, 56.0], [68.994797, 157.0], [71.012703, 129.0], [74.300301, 56.0], [75.007797, 69.0], [80.964203, 94.0], [85.028603, 90.0], [87.007698, 105.0], [89.0233, 173.0], [99.008003, 81.0], [101.023499, 217.0], [112.984596, 502.0], [113.023499, 268.0], [119.033997, 92.0], [125.023499, 100.0], [154.013794, 184.0], [161.044006, 163.0], [167.033401, 83.0], [193.035095, 60.0], [197.021805, 384.0], [212.074295, 123.0], [213.159805, 103.0], [255.005402, 70.0], [255.170593, 126.0], [257.042999, 476.0], [257.150085, 66.0], [275.008911, 97.0], [291.125793, 94.0], [299.161713, 126.0], [309.111908, 63.0], [314.986389, 75.0], [341.108185, 471.0], [358.988892, 73.0], [383.123413, 84.0], [418.114197, 92.0], [418.179413, 417.0], [419.093292, 999.0], [419.192596, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 59.0258 Da; putative annotation: N/A; putative formula: C2H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run622:scan:2064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331300", "EXTRACTSCAN": "9761", "SCANS": "9761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0490000000-98d954ad6495ccc0348b"}, "peaks": [[61.704601, 20.0], [62.375, 20.0], [63.262501, 25.0], [78.100304, 21.0], [85.318703, 23.0], [88.267097, 22.0], [90.331497, 23.0], [95.171303, 21.0], [102.174599, 23.0], [111.045197, 264.0], [114.0401, 22.0], [122.0373, 41.0], [163.076401, 41.0], [173.133606, 292.0], [173.491806, 39.0], [173.498505, 143.0], [173.506195, 35.0], [175.076508, 103.0], [175.112701, 26.0], [199.113205, 69.0], [202.078796, 999.0], [202.095993, 187.0], [202.100403, 138.0], [217.111893, 39.0], [217.123398, 864.0], [261.113312, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of deferrioxamine E (delta mass: 37.975 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331301", "EXTRACTSCAN": "9762", "SCANS": "9762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0923030000-45175aad08c69a959ccd"}, "peaks": [[98.022003, 137.0], [98.022903, 215.0], [98.023903, 222.0], [98.024803, 145.0], [98.025703, 72.0], [155.116104, 89.0], [155.117905, 120.0], [155.119705, 96.0], [163.0867, 76.0], [181.090103, 95.0], [181.092407, 312.0], [181.094696, 578.0], [181.097, 822.0], [181.099304, 717.0], [181.101593, 437.0], [181.103897, 179.0], [199.1008, 219.0], [199.1035, 533.0], [199.106094, 874.0], [199.108795, 999.0], [199.111496, 702.0], [199.114105, 379.0], [199.116806, 116.0], [200.112106, 73.0], [217.110596, 97.0], [217.113693, 231.0], [217.116699, 377.0], [217.119705, 426.0], [217.122803, 297.0], [217.125793, 158.0], [399.199799, 67.0], [399.207306, 224.0], [399.214905, 435.0], [399.222504, 644.0], [399.230011, 597.0], [399.23761, 373.0], [399.245209, 165.0], [401.226196, 74.0], [401.233795, 79.0], [599.304871, 188.0], [599.318787, 412.0], [599.332703, 654.0], [599.34668, 691.0], [599.360596, 461.0], [599.374512, 235.0], [599.388428, 69.0], [601.328613, 96.0], [601.34259, 142.0], [601.356628, 132.0], [601.370605, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 37.5011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000797:scan:2816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331302", "EXTRACTSCAN": "9763", "SCANS": "9763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1119000000-cf2dcb048f76982b75d2"}, "peaks": [[59.012402, 154.0], [61.9869, 23.0], [66.097099, 44.0], [71.012299, 34.0], [89.022797, 74.0], [101.023102, 29.0], [113.023201, 26.0], [114.054398, 26.0], [116.070198, 20.0], [119.033401, 60.0], [121.028, 35.0], [123.043701, 21.0], [143.033905, 29.0], [161.0448, 47.0], [179.055695, 191.0], [180.058807, 60.0], [199.017807, 25.0], [215.032593, 64.0], [216.035294, 51.0], [217.029404, 188.0], [255.232101, 49.0], [256.236511, 22.0], [270.251495, 18.0], [283.262909, 19.0], [284.267487, 27.0], [303.232086, 71.0], [318.287415, 19.0], [332.266907, 15.0], [341.108307, 999.0], [342.111511, 540.0], [343.112488, 92.0], [378.089203, 266.0], [378.277405, 16.0], [378.301788, 77.0], [379.080902, 514.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 79.9577 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_B_3_NEG_C18:scan:2885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331303", "EXTRACTSCAN": "9764", "SCANS": "9764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4910000000-a9c467a4fcb299c8408a"}, "peaks": [[67.983398, 56.0], [79.893303, 51.0], [79.957001, 271.0], [86.9384, 372.0], [99.925903, 101.0], [100.933403, 126.0], [106.042297, 153.0], [130.087402, 149.0], [136.076706, 999.0], [157.966904, 108.0], [187.979004, 102.0], [216.033707, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 330.0956 Da; putative annotation: N/A; putative formula: C17H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:1002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331304", "EXTRACTSCAN": "9765", "SCANS": "9765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-0905200000-566fdc2e63eb8a3e0fb2"}, "peaks": [[71.013397, 19.0], [83.049896, 60.0], [101.024399, 20.0], [109.029297, 45.0], [111.045197, 49.0], [113.024399, 19.0], [121.029701, 19.0], [123.045303, 178.0], [136.016495, 13.0], [137.024399, 69.0], [149.024704, 11.0], [151.003906, 17.0], [153.019608, 12.0], [155.035095, 117.0], [161.045502, 96.0], [163.039993, 25.0], [166.0271, 789.0], [167.035004, 334.0], [177.019196, 35.0], [209.045105, 51.0], [221.0466, 11.0], [285.097504, 47.0], [297.06189, 44.0], [311.169586, 21.0], [317.086487, 42.0], [329.087799, 999.0], [423.129791, 425.0], [753.228577, 23.0], [753.410583, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 406.1183 Da; putative annotation: N/A; putative formula: C20H23O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331305", "EXTRACTSCAN": "9766", "SCANS": "9766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0409000000-6f9b2cca07778c48c97a"}, "peaks": [[79.956802, 12.0], [119.049896, 14.0], [183.011993, 520.0], [197.027496, 19.0], [203.128998, 13.0], [230.025208, 27.0], [311.168488, 11.0], [325.184204, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:6733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331306", "EXTRACTSCAN": "9767", "SCANS": "9767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02du-4911000000-3062e3db4eafcd8d94e8"}, "peaks": [[59.008801, 139.0], [59.395901, 40.0], [60.987801, 40.0], [61.985199, 92.0], [63.990601, 40.0], [65.421799, 40.0], [71.010803, 92.0], [73.027603, 40.0], [75.005699, 40.0], [85.029198, 92.0], [87.003799, 40.0], [87.997704, 40.0], [88.746803, 40.0], [89.017097, 588.0], [90.623398, 40.0], [91.9123, 40.0], [97.064903, 40.0], [101.028603, 139.0], [107.0326, 46.0], [112.6828, 40.0], [113.021698, 308.0], [113.263901, 40.0], [119.031097, 533.0], [119.895897, 40.0], [123.071404, 40.0], [125.020103, 40.0], [131.032196, 92.0], [143.030899, 185.0], [149.041, 231.0], [161.045197, 284.0], [179.052307, 999.0], [192.054901, 46.0], [207.431702, 40.0], [211.066605, 40.0], [221.047806, 46.0], [236.990402, 46.0], [240.865906, 40.0], [240.977097, 40.0], [242.0867, 40.0], [250.905807, 40.0], [258.922791, 40.0], [277.042603, 40.0], [279.095612, 40.0], [281.090088, 46.0], [294.047089, 40.0], [305.090088, 40.0], [313.102905, 40.0], [318.896393, 40.0], [339.18399, 46.0], [341.1073, 406.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 222.0727 Da; putative annotation: N/A; putative formula: C5H6N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:3619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331307", "EXTRACTSCAN": "9768", "SCANS": "9768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9510000000-14e3b6b436f63a310706"}, "peaks": [[43.159302, 48.0], [45.991699, 48.0], [57.032799, 48.0], [59.0121, 166.0], [61.987301, 999.0], [66.8629, 48.0], [71.015297, 111.0], [72.988899, 48.0], [83.010002, 48.0], [84.768303, 48.0], [85.0299, 166.0], [88.801804, 48.0], [89.021797, 278.0], [90.081703, 48.0], [91.510597, 48.0], [96.288803, 48.0], [101.0177, 111.0], [105.014297, 48.0], [107.040298, 48.0], [113.020401, 278.0], [114.9394, 111.0], [117.017403, 48.0], [119.043503, 56.0], [128.628601, 48.0], [129.013, 56.0], [131.032104, 222.0], [133.037796, 48.0], [159.031906, 48.0], [173.074799, 48.0], [179.056793, 56.0], [191.059494, 48.0], [215.023697, 48.0], [223.026703, 48.0], [231.009399, 48.0], [247.057602, 48.0], [248.967697, 111.0], [266.993805, 48.0], [277.062408, 48.0], [293.031799, 48.0], [311.298004, 56.0], [367.090912, 48.0], [371.073303, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 58.0038 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:4908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331308", "EXTRACTSCAN": "9769", "SCANS": "9769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029l-6921000000-0f4f348caec5241c0ca9"}, "peaks": [[55.017101, 171.0], [57.028198, 171.0], [59.012901, 400.0], [59.530102, 171.0], [61.980499, 171.0], [71.009399, 400.0], [72.991302, 171.0], [75.0103, 200.0], [83.0103, 171.0], [85.027603, 171.0], [87.040298, 171.0], [88.035599, 171.0], [89.019501, 999.0], [89.691704, 171.0], [95.008301, 171.0], [97.027199, 171.0], [99.039299, 171.0], [101.019798, 599.0], [108.018898, 171.0], [110.997002, 400.0], [113.0243, 400.0], [114.048599, 171.0], [114.972, 171.0], [115.305298, 171.0], [119.030701, 999.0], [123.007103, 200.0], [128.623398, 171.0], [129.017395, 171.0], [131.035004, 171.0], [139.038193, 171.0], [141.017303, 799.0], [149.035507, 171.0], [151.049606, 171.0], [161.048294, 200.0], [169.046295, 171.0], [179.055603, 200.0], [201.020493, 200.0], [235.141495, 171.0], [236.855698, 599.0], [238.849792, 200.0], [257.192902, 200.0], [293.020691, 171.0], [296.137085, 171.0], [299.148499, 171.0], [335.005707, 171.0], [339.069397, 200.0], [339.216888, 171.0], [339.325592, 200.0], [343.764404, 171.0], [399.150513, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:79:scan:4107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331309", "EXTRACTSCAN": "9770", "SCANS": "9770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0090000000-edad493e844bf622b48d"}, "peaks": [[71.014198, 74.0], [112.987099, 83.0], [127.077103, 26.0], [151.075806, 19.0], [192.114197, 38.0], [207.137802, 44.0], [218.094101, 10.0], [220.146194, 269.0], [221.154205, 742.0], [235.133408, 33.0], [236.105392, 999.0], [254.986404, 20.0], [280.980408, 32.0], [293.176514, 358.0], [300.98819, 37.0], [361.163696, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 35.974 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:12_Lab_33_M_Neg_MS2_2_28_07_2021:scan:63", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331310", "EXTRACTSCAN": "9771", "SCANS": "9771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0301012900-0467b6712ed97544bb6e"}, "peaks": [[94.922699, 200.0], [96.958702, 200.0], [96.959702, 200.0], [96.9617, 200.0], [110.972801, 200.0], [110.977097, 400.0], [113.023499, 200.0], [113.025703, 400.0], [161.035706, 200.0], [161.040802, 200.0], [161.044693, 599.0], [161.049896, 300.0], [179.054001, 400.0], [179.056793, 500.0], [341.103302, 300.0], [341.105194, 300.0], [341.107086, 300.0], [341.110901, 300.0], [391.105408, 200.0], [419.033813, 200.0], [485.153015, 200.0], [485.157501, 200.0], [503.158295, 400.0], [503.167389, 300.0], [545.168579, 300.0], [657.201721, 200.0], [663.218994, 200.0], [665.143982, 200.0], [665.188721, 200.0], [665.212402, 500.0], [665.215027, 500.0], [665.220276, 300.0], [701.054199, 200.0], [701.140686, 300.0], [701.148804, 300.0], [701.154175, 300.0], [701.164978, 300.0], [701.167725, 300.0], [701.173096, 500.0], [701.178528, 699.0], [701.183899, 599.0], [701.192017, 899.0], [701.197388, 999.0], [701.205505, 500.0], [701.208313, 500.0], [701.21637, 400.0], [701.224426, 500.0], [701.235229, 300.0], [701.259583, 300.0], [701.291992, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 262.0605 Da; putative annotation: N/A; putative formula: C10H15O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331311", "EXTRACTSCAN": "9772", "SCANS": "9772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-5901000000-b8bfc6e4ed0945dc5fc1"}, "peaks": [[50.296101, 130.0], [54.329899, 121.0], [54.5784, 130.0], [54.926498, 137.0], [59.0131, 652.0], [59.0158, 128.0], [71.013298, 841.0], [72.992996, 162.0], [83.585297, 151.0], [85.029198, 253.0], [85.361801, 134.0], [89.0243, 828.0], [101.024597, 309.0], [108.854599, 175.0], [113.024498, 323.0], [119.034897, 520.0], [119.050003, 196.0], [121.029602, 170.0], [135.045395, 925.0], [137.024307, 176.0], [140.594604, 159.0], [143.034607, 173.0], [145.029297, 196.0], [161.024307, 316.0], [161.045807, 189.0], [177.018799, 999.0], [179.035599, 224.0], [179.055893, 599.0], [192.043198, 263.0], [332.324585, 170.0], [387.130096, 802.0], [441.133911, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 386.1213 Da; putative annotation: N/A; putative formula: C17H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:10730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331312", "EXTRACTSCAN": "9773", "SCANS": "9773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4497000000-2118b286d48fbbc22ef7"}, "peaks": [[52.257401, 29.0], [54.629299, 30.0], [59.012901, 57.0], [68.7799, 37.0], [71.013298, 42.0], [72.985703, 34.0], [82.044197, 33.0], [83.049599, 323.0], [87.5662, 55.0], [89.024002, 68.0], [91.275902, 39.0], [91.913597, 121.0], [93.033997, 50.0], [109.029297, 78.0], [112.4403, 36.0], [119.6688, 39.0], [121.029297, 364.0], [157.086594, 39.0], [164.047699, 82.0], [169.014206, 45.0], [172.339294, 41.0], [179.071198, 173.0], [189.091904, 73.0], [205.050507, 144.0], [205.086807, 439.0], [206.089706, 55.0], [221.081894, 93.0], [223.061005, 363.0], [224.063995, 50.0], [236.699493, 45.0], [237.076706, 44.0], [244.577301, 45.0], [247.061798, 48.0], [250.048203, 51.0], [265.070892, 255.0], [271.317413, 46.0], [295.081696, 90.0], [311.128601, 999.0], [312.132294, 224.0], [316.327911, 42.0], [325.092896, 134.0], [325.109406, 59.0], [332.054413, 42.0], [444.179688, 47.0], [511.235504, 42.0], [535.892822, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 394.2208 Da; putative annotation: N/A; putative formula: C19H38O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:10953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331313", "EXTRACTSCAN": "9774", "SCANS": "9774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5769001000-0222432aa28e525987fa"}, "peaks": [[64.962402, 51.0], [69.610497, 49.0], [70.899597, 46.0], [72.9561, 56.0], [75.529602, 49.0], [83.049896, 253.0], [91.641403, 54.0], [91.913696, 134.0], [97.351097, 54.0], [99.484703, 50.0], [109.029999, 82.0], [112.985703, 137.0], [121.029602, 306.0], [137.682907, 61.0], [138.632996, 53.0], [140.050003, 57.0], [147.045197, 140.0], [156.746796, 52.0], [158.281204, 57.0], [160.416794, 48.0], [193.917694, 60.0], [205.086899, 749.0], [206.090897, 75.0], [210.395905, 58.0], [220.967499, 58.0], [300.997986, 65.0], [327.123596, 999.0], [328.127014, 175.0], [453.240814, 62.0], [610.575989, 67.0], [628.610474, 73.0], [647.212524, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 138.1115 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:3356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331314", "EXTRACTSCAN": "9775", "SCANS": "9775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-bfc6eb274b72b25cdd97"}, "peaks": [[54.701401, 16.0], [57.392101, 15.0], [59.013, 95.0], [71.013397, 138.0], [71.680099, 15.0], [72.9925, 21.0], [83.049797, 43.0], [85.029297, 30.0], [89.024101, 183.0], [93.598297, 20.0], [101.0242, 57.0], [111.045197, 43.0], [113.0242, 41.0], [119.034599, 97.0], [129.056, 21.0], [137.104507, 999.0], [161.045303, 33.0], [179.055099, 46.0], [205.092102, 20.0], [271.851105, 19.0], [276.500702, 22.0], [297.535797, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 205.0358 Da; putative annotation: N/A; putative formula: C4H8N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Pl.la._SPIL1_1-B,1_01_18240:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331315", "EXTRACTSCAN": "9776", "SCANS": "9776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-2930000000-ba8149c481907201063c"}, "peaks": [[50.707802, 136.0], [55.7784, 99.0], [57.161301, 118.0], [62.7589, 71.0], [68.877197, 77.0], [82.087502, 96.0], [93.1035, 189.0], [101.193497, 108.0], [118.705597, 74.0], [119.052101, 127.0], [120.716301, 124.0], [120.804199, 105.0], [123.0439, 999.0], [123.438004, 68.0], [125.029503, 96.0], [131.036804, 127.0], [131.084, 77.0], [134.028595, 130.0], [147.032806, 93.0], [149.057495, 529.0], [150.056198, 303.0], [151.065796, 105.0], [152.0121, 74.0], [167.032303, 127.0], [183.529907, 77.0], [194.056503, 124.0], [195.116592, 68.0], [201.050201, 87.0], [204.815796, 84.0], [206.770996, 62.0], [211.068497, 111.0], [212.060593, 152.0], [213.467194, 65.0], [214.925903, 84.0], [229.108398, 65.0], [239.240799, 74.0], [240.334396, 96.0], [244.179794, 84.0], [248.020004, 87.0], [261.122589, 80.0], [264.627014, 71.0], [275.082214, 111.0], [279.121399, 65.0], [290.681, 65.0], [308.820312, 74.0], [309.435303, 62.0], [354.084412, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 556.2286 Da; putative annotation: N/A; putative formula: C34H36O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089834:MS30_20190912_Patric_08:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331316", "EXTRACTSCAN": "9777", "SCANS": "9777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9110001000-d25cd1fbed996029d35f"}, "peaks": [[67.5867, 39.0], [67.588501, 17.0], [78.957298, 999.0], [89.535599, 11.0], [96.967903, 359.0], [138.979095, 49.0], [150.979401, 29.0], [192.989594, 84.0], [211.000305, 239.0], [271.023407, 14.0], [331.043488, 50.0], [655.215271, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 142.0629 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:1188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331317", "EXTRACTSCAN": "9778", "SCANS": "9778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-6981000000-9ddf25bc186862001b01"}, "peaks": [[59.013699, 491.0], [68.0569, 27.0], [69.7062, 23.0], [71.013802, 287.0], [71.926804, 23.0], [72.993103, 33.0], [73.029503, 71.0], [83.013802, 28.0], [83.5653, 24.0], [85.029404, 98.0], [86.151604, 22.0], [87.008904, 61.0], [89.024399, 331.0], [89.689499, 21.0], [90.3797, 22.0], [96.960098, 140.0], [99.008904, 36.0], [101.024399, 252.0], [111.008904, 44.0], [113.024498, 208.0], [113.060898, 27.0], [119.035004, 265.0], [119.0504, 21.0], [129.019501, 83.0], [131.035004, 66.0], [141.056107, 52.0], [143.035095, 83.0], [149.0457, 34.0], [159.029907, 445.0], [161.045593, 236.0], [161.082199, 28.0], [161.243896, 24.0], [163.151199, 23.0], [173.500107, 144.0], [174.956406, 33.0], [179.056198, 252.0], [185.082199, 49.0], [202.078796, 999.0], [202.095901, 256.0], [202.100494, 129.0], [202.107697, 88.0], [213.159607, 26.0], [241.1082, 62.0], [254.459396, 28.0], [275.098511, 35.0], [275.1138, 556.0], [290.364197, 28.0], [321.064789, 292.0], [321.11911, 163.0], [321.15451, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 606.3779 Da; putative annotation: N/A; putative formula: C45H51O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.434000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331318", "EXTRACTSCAN": "9779", "SCANS": "9779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9510050200-8bf9442c666da5f989d8"}, "peaks": [[59.012901, 575.0], [60.393299, 194.0], [71.012901, 443.0], [71.017601, 225.0], [89.023399, 518.0], [92.815697, 248.0], [101.023598, 618.0], [113.0233, 251.0], [126.904099, 277.0], [161.046204, 228.0], [225.121902, 437.0], [303.161804, 209.0], [559.365723, 437.0], [577.378601, 999.0], [638.288391, 238.0], [739.428223, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3-(Hexopyranosyloxy)-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid (delta mass: 406.1262 Da; putative annotation: N/A; putative formula: C20H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run223:scan:1872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331319", "EXTRACTSCAN": "9780", "SCANS": "9780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0209000000-bb0a110a7c0d1ff96f4e"}, "peaks": [[85.029404, 12.0], [89.0243, 58.0], [101.024399, 60.0], [107.013901, 17.0], [113.024399, 47.0], [119.035004, 39.0], [125.024399, 37.0], [151.003693, 51.0], [179.056198, 15.0], [193.123398, 27.0], [202.078796, 20.0], [242.058502, 36.0], [243.066193, 13.0], [373.18631, 999.0], [405.118896, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380762-01_C25H34O7_7-Formyl-4,7'-dihydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[1-benzofuran-2,1'-naphthalen]-6'-yl acetate (delta mass: 18.0111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060061:scan:2605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331320", "EXTRACTSCAN": "9781", "SCANS": "9781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0000900000-4d1c298d65ef610e77a4"}, "peaks": [[131.4832, 14.0], [131.490601, 11.0], [131.505096, 13.0], [131.512802, 15.0], [157.014099, 42.0], [175.024399, 28.0], [285.185791, 20.0], [345.206207, 21.0], [383.222198, 81.0], [403.211792, 119.0], [445.222687, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 510.2676 Da; putative annotation: N/A; putative formula: C23H42O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G6_206:scan:1718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331321", "EXTRACTSCAN": "9782", "SCANS": "9782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmu-9510101000-50f0dd150b22676f9111"}, "peaks": [[52.990799, 159.0], [57.766399, 144.0], [59.0131, 999.0], [59.015499, 178.0], [67.390297, 154.0], [71.013199, 793.0], [77.5634, 160.0], [85.0289, 316.0], [89.023903, 408.0], [101.024101, 692.0], [101.602898, 189.0], [101.612396, 186.0], [104.6483, 168.0], [113.024399, 228.0], [119.034897, 250.0], [156.223602, 177.0], [179.056, 308.0], [221.067093, 419.0], [365.460297, 199.0], [481.263611, 414.0], [540.312317, 202.0], [643.31427, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 57.9596 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085352:stdmix_all_neg_100uM_2:scan:1483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331322", "EXTRACTSCAN": "9783", "SCANS": "9783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290000000-01c76ef7d63c62cd0924"}, "peaks": [[82.028503, 24.0], [88.986702, 16.0], [106.065102, 15.0], [140.031799, 10.0], [150.091507, 21.0], [162.838394, 18.0], [168.102203, 197.0], [194.081894, 69.0], [212.092606, 999.0], [223.839401, 38.0], [234.074799, 352.0], [270.052185, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 449.4227 Da; putative annotation: N/A; putative formula: C29H55NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "792.547000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098371_n:scan:2887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331323", "EXTRACTSCAN": "9784", "SCANS": "9784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9600200000-0e66c0640a310c1ad9d0"}, "peaks": [[50.660099, 198.0], [55.821602, 217.0], [59.012199, 999.0], [71.012199, 971.0], [76.1884, 281.0], [89.022797, 807.0], [101.023201, 609.0], [110.524498, 271.0], [113.023003, 318.0], [119.033897, 676.0], [135.348999, 310.0], [185.372192, 267.0], [341.528687, 266.0], [466.425903, 784.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leucylleucyltyrosine (delta mass: 35.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:5016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331324", "EXTRACTSCAN": "9785", "SCANS": "9785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0342900000-b99358a8266e848a8b46"}, "peaks": [[119.050797, 16.0], [129.103302, 51.0], [134.060806, 11.0], [143.117294, 10.0], [163.038101, 26.0], [180.068604, 172.0], [185.116806, 21.0], [186.122406, 14.0], [195.151703, 23.0], [197.165405, 19.0], [224.177094, 18.0], [225.159103, 87.0], [242.186401, 198.0], [249.159607, 101.0], [256.202515, 33.0], [293.149414, 12.0], [300.194611, 50.0], [362.244904, 263.0], [406.236511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 124.1253 Da; putative annotation: N/A; putative formula: C9H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_11a_NEG:scan:3621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331325", "EXTRACTSCAN": "9786", "SCANS": "9786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6920000000-f21dce4c3e09154344d2"}, "peaks": [[57.033501, 20.0], [58.005001, 31.0], [59.012798, 999.0], [71.049103, 14.0], [79.956398, 15.0], [80.025902, 11.0], [81.0336, 17.0], [84.020599, 57.0], [85.028503, 129.0], [139.112, 210.0], [141.127594, 203.0], [153.127808, 49.0], [169.122604, 26.0], [169.158997, 43.0], [171.138397, 526.0], [177.164307, 135.0], [179.143494, 85.0], [195.174896, 561.0], [197.154099, 62.0], [213.055801, 13.0], [213.092896, 11.0], [213.185196, 76.0], [216.988098, 32.0], [218.741394, 31.0], [220.845093, 24.0], [239.164795, 65.0], [257.048889, 71.0], [257.078888, 10.0], [257.1763, 131.0], [257.212799, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 130.0617 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:2794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331326", "EXTRACTSCAN": "9787", "SCANS": "9787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9223000000-b5354e1a012e63623230"}, "peaks": [[59.0126, 46.0], [60.991798, 35.0], [61.987202, 26.0], [76.968903, 18.0], [78.957703, 130.0], [79.297699, 16.0], [79.956001, 95.0], [80.963898, 47.0], [81.033203, 72.0], [83.048897, 999.0], [84.052299, 27.0], [94.979202, 42.0], [96.958801, 59.0], [96.9683, 29.0], [99.043701, 48.0], [101.059303, 27.0], [113.023201, 18.0], [123.206001, 16.0], [125.095596, 23.0], [127.038696, 75.0], [129.054306, 106.0], [145.048996, 70.0], [158.891602, 34.0], [159.892593, 40.0], [164.033707, 19.0], [215.649002, 58.0], [238.891098, 19.0], [239.125198, 30.0], [257.174591, 201.0], [258.177795, 33.0], [274.891815, 22.0], [296.835114, 66.0], [297.836609, 72.0], [301.162292, 69.0], [314.845612, 21.0], [315.846313, 33.0], [350.236206, 23.0], [368.328613, 25.0], [368.834015, 83.0], [368.877197, 22.0], [369.325714, 21.0], [369.827911, 18.0], [377.329803, 33.0], [377.836914, 68.0], [378.333191, 19.0], [378.83609, 51.0], [386.334808, 24.0], [386.843414, 19.0], [386.888611, 21.0], [387.252991, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 265.0531 Da; putative annotation: N/A; putative formula: C19H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC12:scan:586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331327", "EXTRACTSCAN": "9788", "SCANS": "9788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9820500000-09d69c9ec50675c6c729"}, "peaks": [[55.369701, 66.0], [55.820999, 61.0], [59.012199, 137.0], [59.867401, 57.0], [60.3437, 56.0], [71.012199, 263.0], [75.007202, 78.0], [75.634003, 64.0], [85.027802, 461.0], [91.903603, 80.0], [92.926399, 415.0], [94.923302, 78.0], [95.012398, 121.0], [99.007202, 115.0], [103.055298, 85.0], [113.023102, 999.0], [114.026497, 87.0], [133.977005, 82.0], [136.890594, 73.0], [137.554092, 81.0], [153.932297, 77.0], [170.189301, 82.0], [175.024094, 402.0], [202.0802, 89.0], [215.031296, 91.0], [241.124496, 76.0], [263.043915, 176.0], [264.34201, 90.0], [287.726013, 93.0], [339.082092, 83.0], [343.994598, 95.0], [403.116394, 164.0], [404.119904, 93.0], [439.073303, 718.0], [440.079315, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 160.0734 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098339_n:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331328", "EXTRACTSCAN": "9789", "SCANS": "9789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0573-6901000000-ba3af8254a8fb51fde3c"}, "peaks": [[50.618099, 25.0], [52.186298, 25.0], [59.012402, 314.0], [60.640301, 27.0], [69.032898, 34.0], [71.012398, 358.0], [72.991501, 63.0], [73.027901, 135.0], [75.007202, 107.0], [83.012299, 50.0], [85.028198, 178.0], [87.007301, 328.0], [89.022797, 291.0], [96.958603, 71.0], [97.028099, 55.0], [101.022903, 357.0], [113.023201, 193.0], [115.038399, 45.0], [118.565804, 35.0], [120.729301, 38.0], [122.070602, 57.0], [123.044197, 38.0], [127.039001, 37.0], [131.033707, 446.0], [143.034103, 62.0], [143.070007, 566.0], [147.065796, 45.0], [155.033997, 43.0], [173.0121, 44.0], [177.075897, 999.0], [180.065506, 44.0], [181.014603, 35.0], [235.1008, 41.0], [281.043915, 50.0], [309.036804, 65.0], [309.123413, 565.0], [309.19281, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 291.1228 Da; putative annotation: N/A; putative formula: C15H21N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_Mt1B1:scan:1370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331329", "EXTRACTSCAN": "9790", "SCANS": "9790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-85b26db3eddd387c1a1b"}, "peaks": [[142.068207, 28.0], [158.059494, 97.0], [186.054504, 189.0], [200.097397, 131.0], [204.067307, 999.0], [267.232513, 76.0], [273.081085, 25.0], [495.233002, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-2-carbohydrazide (delta mass: 90.0417 Da; putative annotation: N/A; putative formula: C2H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331330", "EXTRACTSCAN": "9791", "SCANS": "9791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01c0-0900000000-57c35a0ad1c79e437770"}, "peaks": [[59.0131, 59.0], [71.013397, 25.0], [72.008301, 17.0], [74.024803, 11.0], [85.029198, 14.0], [87.925102, 16.0], [92.040398, 35.0], [92.045601, 21.0], [100.076797, 154.0], [103.917397, 25.0], [109.168198, 13.0], [116.053703, 20.0], [116.0597, 999.0], [116.068298, 11.0], [117.062897, 31.0], [123.931396, 15.0], [127.928596, 13.0], [128.056702, 46.0], [130.0728, 508.0], [135.030594, 14.0], [142.074097, 12.0], [144.052795, 19.0], [147.016098, 20.0], [174.066605, 784.0], [175.070496, 47.0], [182.577301, 12.0], [202.065994, 11.0], [264.108093, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trilostane (delta mass: 135.9742 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:4391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331331", "EXTRACTSCAN": "9792", "SCANS": "9792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9183000000-442f7ed501b2f531a26b"}, "peaks": [[50.898399, 39.0], [54.4851, 34.0], [65.0028, 171.0], [65.505501, 28.0], [72.766296, 30.0], [92.014, 999.0], [113.804604, 34.0], [119.037804, 46.0], [123.081299, 46.0], [140.452805, 32.0], [149.769897, 30.0], [207.894302, 46.0], [207.906006, 100.0], [220.141098, 33.0], [233.154495, 179.0], [235.170197, 272.0], [244.721695, 29.0], [265.361389, 35.0], [267.161285, 34.0], [268.171204, 46.0], [272.991913, 38.0], [280.17041, 110.0], [282.186188, 209.0], [284.164307, 38.0], [294.148895, 77.0], [301.585785, 41.0], [310.180603, 78.0], [328.191803, 342.0], [331.342896, 37.0], [369.542603, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 248.1409 Da; putative annotation: N/A; putative formula: C15H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331332", "EXTRACTSCAN": "9793", "SCANS": "9793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9250000000-cd4affd3455965e92e3e"}, "peaks": [[57.033298, 133.0], [59.012501, 474.0], [69.368896, 88.0], [71.012398, 330.0], [71.048698, 222.0], [72.9916, 212.0], [75.007202, 184.0], [82.215401, 79.0], [83.068398, 75.0], [83.370003, 71.0], [85.027802, 792.0], [85.396202, 84.0], [86.945503, 91.0], [89.022797, 163.0], [91.7938, 90.0], [95.012398, 198.0], [96.487396, 88.0], [99.007401, 210.0], [101.023598, 82.0], [113.022697, 697.0], [115.002197, 98.0], [165.496796, 78.0], [179.744904, 83.0], [203.143799, 85.0], [221.115097, 317.0], [247.095596, 596.0], [247.133606, 999.0], [248.998199, 96.0], [355.158905, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 244.1309 Da; putative annotation: N/A; putative formula: C12H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:2789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331333", "EXTRACTSCAN": "9794", "SCANS": "9794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9400000000-aacc2499866f721b8c5d"}, "peaks": [[53.130501, 25.0], [58.004601, 32.0], [59.009499, 29.0], [59.012501, 999.0], [59.015598, 25.0], [63.578899, 21.0], [66.049896, 29.0], [70.869102, 74.0], [71.012497, 732.0], [72.991798, 72.0], [73.024101, 25.0], [73.028, 149.0], [74.616501, 27.0], [81.974998, 22.0], [83.012299, 43.0], [85.028198, 114.0], [87.0075, 27.0], [89.023003, 708.0], [89.338997, 29.0], [95.012398, 30.0], [97.837303, 27.0], [99.0075, 221.0], [101.022903, 351.0], [113.023102, 144.0], [119.033501, 127.0], [125.023697, 39.0], [131.033295, 156.0], [143.033203, 45.0], [149.044098, 399.0], [161.043793, 49.0], [179.055298, 78.0], [189.0522, 24.0], [190.265793, 24.0], [191.054901, 124.0], [200.667297, 28.0], [233.066101, 38.0], [251.078003, 30.0], [261.134308, 37.0], [393.177307, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 114.0695 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331334", "EXTRACTSCAN": "9795", "SCANS": "9795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9540000000-64a312482161e4846d46"}, "peaks": [[53.318802, 25.0], [59.010502, 12.0], [59.014099, 999.0], [59.017899, 48.0], [71.014099, 436.0], [78.959396, 68.0], [85.0298, 39.0], [89.024803, 862.0], [95.014198, 26.0], [97.871002, 21.0], [101.024803, 373.0], [113.025101, 238.0], [113.061302, 432.0], [116.147499, 21.0], [119.035599, 333.0], [168.963394, 27.0], [177.963501, 60.0], [179.056702, 37.0], [188.369095, 22.0], [223.968994, 676.0], [247.0578, 31.0], [248.860992, 25.0], [274.847595, 39.0], [274.882111, 127.0], [286.899414, 27.0], [292.811798, 121.0], [292.8927, 64.0], [293.06311, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 132.0785 Da; putative annotation: N/A; putative formula: C6H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8LM_BESC-133-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run214:scan:3201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331335", "EXTRACTSCAN": "9796", "SCANS": "9796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-5890000000-f1b31774714a4f0e41ec"}, "peaks": [[59.013199, 74.0], [71.013397, 331.0], [72.992599, 13.0], [73.029198, 99.0], [77.596901, 11.0], [82.812798, 11.0], [83.013603, 55.0], [85.029099, 133.0], [87.008598, 24.0], [89.0242, 66.0], [95.013702, 23.0], [96.959999, 46.0], [98.853897, 13.0], [99.008698, 62.0], [101.024399, 408.0], [113.024399, 174.0], [113.031601, 14.0], [117.424896, 12.0], [131.071396, 96.0], [143.035095, 36.0], [159.030197, 88.0], [161.045593, 531.0], [179.056396, 21.0], [205.090607, 33.0], [220.147903, 33.0], [221.154694, 69.0], [235.135406, 13.0], [236.105606, 108.0], [293.124908, 999.0], [293.176086, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Decyl hydrogen phthalate (delta mass: 58.0059 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2104466_NEG:scan:6677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331336", "EXTRACTSCAN": "9797", "SCANS": "9797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0449000000-5877f20e467021b5b45c"}, "peaks": [[50.528999, 20.0], [59.013401, 23.0], [64.099098, 21.0], [64.502701, 19.0], [70.943703, 18.0], [74.9618, 21.0], [82.015999, 19.0], [96.960098, 26.0], [103.964302, 18.0], [121.029602, 302.0], [134.037598, 293.0], [135.045105, 37.0], [143.626007, 21.0], [147.008896, 41.0], [153.128693, 198.0], [155.137894, 24.0], [155.144501, 357.0], [158.257706, 19.0], [158.978699, 75.0], [165.019501, 26.0], [180.036804, 19.0], [190.998001, 18.0], [209.279999, 63.0], [215.117996, 40.0], [233.191498, 74.0], [251.201599, 21.0], [261.186188, 263.0], [275.238007, 28.0], [295.119293, 29.0], [295.138, 339.0], [295.191589, 99.0], [295.228394, 230.0], [295.423187, 21.0], [301.218414, 25.0], [301.254791, 35.0], [301.606995, 26.0], [301.623291, 33.0], [305.176208, 999.0], [317.210907, 36.0], [319.170898, 56.0], [319.207703, 107.0], [319.228485, 63.0], [319.264099, 71.0], [345.24411, 70.0], [363.126099, 242.0], [363.161499, 68.0], [363.183289, 28.0], [363.197388, 31.0], [363.218201, 176.0], [363.254486, 644.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 429.2163 Da; putative annotation: N/A; putative formula: C25H27N5O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "598.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:5244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331337", "EXTRACTSCAN": "9798", "SCANS": "9798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-0910500000-773982e2abcbe339f575"}, "peaks": [[69.561798, 41.0], [69.565804, 42.0], [71.012199, 16.0], [85.338402, 11.0], [93.033096, 14.0], [96.775803, 14.0], [96.781097, 25.0], [98.685402, 13.0], [109.027802, 20.0], [123.0438, 693.0], [123.050697, 11.0], [131.036194, 106.0], [132.044098, 65.0], [133.052094, 67.0], [134.059998, 34.0], [137.023193, 21.0], [138.030396, 22.0], [144.847702, 12.0], [148.038406, 25.0], [150.030899, 33.0], [151.026596, 18.0], [151.038895, 622.0], [151.048096, 11.0], [152.046097, 42.0], [163.0271, 21.0], [164.034103, 232.0], [284.092987, 105.0], [285.101013, 182.0], [286.107086, 19.0], [287.164612, 20.0], [322.956299, 14.0], [327.110199, 25.0], [399.739807, 15.0], [404.221588, 40.0], [417.0849, 28.0], [417.143097, 999.0], [417.200287, 34.0], [418.144196, 19.0], [422.236115, 25.0], [536.270081, 69.0], [554.274414, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 430.1834 Da; putative annotation: N/A; putative formula: C33H22N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331338", "EXTRACTSCAN": "9799", "SCANS": "9799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-8902000000-1c40fc1a055bd25f281c"}, "peaks": [[58.0051, 98.0], [59.013199, 999.0], [62.342899, 48.0], [69.033997, 129.0], [71.013298, 991.0], [72.992699, 241.0], [73.028999, 240.0], [81.033699, 51.0], [83.013496, 105.0], [85.029198, 409.0], [87.0084, 75.0], [89.024101, 519.0], [95.013802, 73.0], [97.029404, 141.0], [101.024399, 732.0], [103.040001, 461.0], [103.457802, 53.0], [108.0215, 52.0], [119.034897, 339.0], [123.043404, 53.0], [125.0243, 603.0], [143.0345, 82.0], [145.051102, 89.0], [151.076401, 896.0], [163.061096, 810.0], [221.886398, 58.0], [243.993698, 57.0], [247.082199, 141.0], [300.868896, 50.0], [307.103302, 944.0], [339.062714, 59.0], [424.220886, 58.0], [467.011688, 56.0], [519.299683, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 175.0633 Da; putative annotation: N/A; putative formula: C10H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:5547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331339", "EXTRACTSCAN": "9800", "SCANS": "9800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-200ef2d12aa3ffbeb19b"}, "peaks": [[59.013199, 462.0], [71.013298, 146.0], [73.028999, 43.0], [83.013496, 12.0], [85.029198, 46.0], [89.024002, 17.0], [95.014099, 11.0], [97.029602, 11.0], [99.008598, 29.0], [101.0243, 128.0], [113.024399, 93.0], [143.035004, 21.0], [159.030106, 42.0], [161.045502, 999.0], [188.056396, 243.0], [294.098297, 99.0], [354.114899, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 314.173 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:11422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331340", "EXTRACTSCAN": "9801", "SCANS": "9801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-5910000000-e515e6f7f870f6e2527d"}, "peaks": [[59.013199, 697.0], [60.016701, 13.0], [71.013397, 281.0], [72.016701, 13.0], [72.992599, 13.0], [73.028999, 289.0], [73.031097, 13.0], [83.013496, 20.0], [85.029297, 73.0], [87.008499, 44.0], [87.0448, 12.0], [89.0242, 552.0], [90.027496, 15.0], [91.914001, 14.0], [99.008698, 11.0], [101.024399, 999.0], [102.027702, 41.0], [103.040001, 410.0], [104.043297, 17.0], [113.024498, 87.0], [115.040199, 106.0], [119.035103, 234.0], [125.024498, 35.0], [127.0401, 40.0], [131.035004, 134.0], [132.0383, 11.0], [143.035004, 230.0], [144.038696, 15.0], [145.050705, 124.0], [149.045807, 11.0], [161.0457, 21.0], [163.061203, 876.0], [164.064499, 53.0], [179.056107, 26.0], [205.071701, 369.0], [206.075104, 32.0], [265.093201, 35.0], [287.222595, 94.0], [288.226013, 16.0], [301.237793, 12.0], [311.222809, 30.0], [317.196899, 23.0], [323.222595, 11.0], [449.239014, 108.0], [450.240814, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 203.0795 Da; putative annotation: N-ACETYL-GLUCOSAMINE; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_53_T10_NEG:scan:4854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331341", "EXTRACTSCAN": "9802", "SCANS": "9802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9600000000-e2b92b64404791dc9d11"}, "peaks": [[59.012501, 87.0], [59.012901, 149.0], [59.013302, 181.0], [59.013802, 129.0], [59.014198, 68.0], [71.012299, 230.0], [71.012802, 426.0], [71.013397, 595.0], [71.014, 497.0], [71.014503, 294.0], [71.015099, 110.0], [72.990799, 80.0], [72.991402, 311.0], [72.991997, 625.0], [72.992599, 942.0], [72.993202, 884.0], [72.993797, 553.0], [72.9944, 248.0], [72.995003, 69.0], [85.027603, 126.0], [85.028397, 248.0], [85.029099, 366.0], [85.0298, 339.0], [85.030602, 213.0], [85.031303, 97.0], [89.023201, 93.0], [89.024002, 152.0], [89.024803, 159.0], [89.025597, 101.0], [101.023697, 73.0], [101.024696, 86.0], [101.025703, 69.0], [103.002403, 84.0], [103.003403, 139.0], [103.004402, 142.0], [103.005402, 65.0], [113.021599, 156.0], [113.022797, 319.0], [113.023903, 487.0], [113.025002, 472.0], [113.026199, 301.0], [113.027298, 141.0], [131.035706, 64.0], [193.028397, 198.0], [193.030899, 517.0], [193.033401, 858.0], [193.035995, 999.0], [193.038498, 708.0], [193.041107, 383.0], [193.043594, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 564.2218 Da; putative annotation: (.+/-.)-Lyoniresinol 2a-O-.beta.-D-glucopyranoside; putative formula: C28H36O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098397_n:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331342", "EXTRACTSCAN": "9803", "SCANS": "9803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9420320000-2bad64e990092f573681"}, "peaks": [[59.012402, 999.0], [59.4389, 173.0], [64.5028, 161.0], [71.012199, 640.0], [74.192101, 183.0], [81.084999, 216.0], [84.985802, 201.0], [87.0075, 198.0], [89.022903, 524.0], [98.768402, 207.0], [98.774803, 202.0], [101.022903, 746.0], [113.023003, 420.0], [153.054703, 638.0], [173.823807, 191.0], [203.069702, 237.0], [216.075607, 220.0], [279.955902, 211.0], [285.825989, 209.0], [394.369904, 219.0], [404.146912, 242.0], [419.171814, 825.0], [440.835999, 217.0], [581.223999, 829.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 252.0601 Da; putative annotation: Phenyl glucuronide; putative formula: C12H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:5124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331343", "EXTRACTSCAN": "9804", "SCANS": "9804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7930000000-963b8e49d8cfa7b1b800"}, "peaks": [[50.187199, 47.0], [57.033401, 50.0], [59.012299, 993.0], [71.012398, 240.0], [78.957497, 69.0], [85.027901, 371.0], [87.074501, 62.0], [89.022697, 358.0], [91.110497, 60.0], [93.032898, 280.0], [100.038696, 999.0], [101.022697, 682.0], [107.811501, 51.0], [110.972397, 59.0], [113.022697, 335.0], [119.033203, 404.0], [123.281403, 73.0], [126.000298, 66.0], [129.605392, 59.0], [141.015594, 76.0], [141.689697, 60.0], [157.012604, 53.0], [207.911804, 114.0], [217.002197, 127.0], [225.923294, 118.0], [226.0121, 85.0], [227.139603, 72.0], [251.054901, 683.0], [275.292603, 58.0], [329.965698, 73.0], [347.915588, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 256.0447 Da; putative annotation: N/A; putative formula: C10H15N2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331344", "EXTRACTSCAN": "9805", "SCANS": "9805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gr-6911300000-4329c28501879dfa7b90"}, "peaks": [[51.400299, 14.0], [57.034199, 34.0], [59.013699, 176.0], [71.013802, 208.0], [72.083504, 16.0], [72.992996, 94.0], [73.029297, 35.0], [75.008698, 325.0], [85.029404, 353.0], [87.008499, 124.0], [88.355698, 16.0], [89.024498, 83.0], [95.013802, 80.0], [99.008598, 87.0], [101.0242, 30.0], [102.181396, 14.0], [103.0037, 127.0], [112.016602, 24.0], [113.016197, 33.0], [113.024399, 999.0], [113.032501, 27.0], [115.0037, 42.0], [115.039497, 15.0], [116.011597, 27.0], [117.019096, 38.0], [129.019302, 60.0], [129.091797, 34.0], [131.034897, 48.0], [133.014206, 23.0], [145.050705, 21.0], [153.511795, 16.0], [157.014008, 77.0], [158.238998, 16.0], [175.024506, 280.0], [177.162094, 17.0], [181.541901, 19.0], [186.848602, 20.0], [193.0354, 303.0], [193.1604, 21.0], [219.139404, 32.0], [237.149902, 52.0], [255.160004, 208.0], [311.936798, 20.0], [387.202606, 459.0], [413.181305, 40.0], [431.068298, 34.0], [431.188385, 873.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3R)-5-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid (delta mass: 620.222 Da; putative annotation: N/A; putative formula: C32H37N4O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1239.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3242:scan:213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331345", "EXTRACTSCAN": "9806", "SCANS": "9806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdi-0900004000-6c5a3ec3c9ebed39d25e"}, "peaks": [[71.016602, 11.0], [89.025703, 85.0], [101.023399, 91.0], [113.025101, 179.0], [119.034103, 208.0], [123.045197, 49.0], [127.075798, 44.0], [143.031494, 29.0], [149.044998, 21.0], [153.054901, 856.0], [154.063507, 26.0], [161.046402, 85.0], [171.064407, 42.0], [179.056107, 805.0], [180.055496, 22.0], [285.096802, 35.0], [334.126099, 11.0], [351.134613, 48.0], [405.139191, 14.0], [439.161285, 50.0], [619.225525, 999.0], [620.225891, 168.0], [621.2276, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 120.0429 Da; putative annotation: N/A; putative formula: C5H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331346", "EXTRACTSCAN": "9807", "SCANS": "9807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0950000000-38e87e93b4441ae07755"}, "peaks": [[96.960602, 78.0], [110.025398, 54.0], [111.020699, 25.0], [116.929199, 127.0], [118.927696, 18.0], [119.035599, 131.0], [140.036102, 59.0], [153.031494, 999.0], [183.042297, 105.0], [243.063904, 896.0], [363.014099, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:4 (delta mass: 342.4408 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1108.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331347", "EXTRACTSCAN": "9808", "SCANS": "9808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uyi-0049100600-8bb7baa809ca8cb8c374"}, "peaks": [[140.0103, 15.0], [152.994995, 17.0], [255.233505, 39.0], [259.242615, 43.0], [281.247711, 129.0], [282.252289, 41.0], [283.264893, 301.0], [303.231812, 999.0], [304.236115, 16.0], [327.231598, 12.0], [331.263794, 20.0], [417.23999, 29.0], [462.298187, 15.0], [480.311005, 110.0], [482.268494, 10.0], [715.574219, 22.0], [716.519775, 11.0], [716.582581, 71.0], [766.540527, 635.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 307.0824 Da; putative annotation: N/A; putative formula: C14H19N3O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331348", "EXTRACTSCAN": "9809", "SCANS": "9809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-8950210000-ffd209e81e83b5045eee"}, "peaks": [[58.0298, 136.0], [59.013699, 595.0], [69.034698, 83.0], [71.013901, 235.0], [72.993202, 180.0], [73.029503, 165.0], [75.008797, 274.0], [78.959198, 257.0], [83.013901, 175.0], [85.029602, 135.0], [87.008904, 298.0], [88.757797, 80.0], [89.024696, 409.0], [96.960297, 757.0], [96.969704, 94.0], [97.029503, 111.0], [99.008904, 179.0], [99.380699, 79.0], [100.040604, 974.0], [101.024597, 537.0], [109.029404, 88.0], [112.040604, 258.0], [113.024696, 163.0], [116.928703, 335.0], [117.019302, 79.0], [117.929199, 88.0], [119.035202, 584.0], [125.024696, 250.0], [127.040497, 86.0], [128.035599, 106.0], [139.040298, 152.0], [142.051102, 195.0], [143.035294, 169.0], [166.0513, 293.0], [184.061905, 255.0], [202.072403, 934.0], [216.257507, 288.0], [220.084503, 89.0], [231.099701, 79.0], [237.394104, 85.0], [256.082886, 914.0], [288.108795, 354.0], [367.125885, 80.0], [459.162598, 240.0], [477.173401, 94.0], [485.00351, 80.0], [491.188385, 999.0], [495.837402, 83.0], [527.099976, 109.0], [527.168213, 800.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 282.1831 Da; putative annotation: N/A; putative formula: C16H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:10329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331349", "EXTRACTSCAN": "9810", "SCANS": "9810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-9646000000-88dd782dc0dfbe4a527d"}, "peaks": [[51.4678, 149.0], [54.2155, 146.0], [56.776699, 139.0], [59.013199, 999.0], [60.3624, 128.0], [64.598198, 133.0], [71.013199, 630.0], [73.028999, 256.0], [80.523003, 143.0], [82.489098, 126.0], [83.049797, 253.0], [85.029297, 163.0], [89.0242, 816.0], [93.664299, 136.0], [94.630501, 160.0], [101.0243, 419.0], [110.4711, 148.0], [113.024399, 479.0], [119.034798, 186.0], [121.029503, 272.0], [123.594902, 145.0], [128.973099, 165.0], [133.992294, 169.0], [135.044907, 171.0], [139.534607, 164.0], [169.014206, 480.0], [174.956604, 168.0], [193.934601, 163.0], [194.632996, 147.0], [205.086594, 381.0], [207.139603, 219.0], [209.118393, 370.0], [218.138397, 142.0], [235.134705, 147.0], [242.825302, 159.0], [268.365692, 173.0], [269.140015, 217.0], [281.176392, 579.0], [300.027802, 224.0], [300.997589, 222.0], [311.128906, 744.0], [313.144714, 428.0], [327.123596, 458.0], [331.155304, 687.0], [343.212585, 227.0], [371.475891, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 438.1378 Da; putative annotation: N/A; putative formula: C20H27N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331350", "EXTRACTSCAN": "9811", "SCANS": "9811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-077u-6901000000-4434053b51554c499072"}, "peaks": [[59.012901, 867.0], [71.013, 688.0], [74.245598, 148.0], [77.244102, 130.0], [78.958, 205.0], [85.028603, 245.0], [87.821701, 139.0], [89.018097, 186.0], [89.023201, 975.0], [94.655899, 143.0], [101.023598, 389.0], [102.893204, 131.0], [111.007301, 179.0], [113.023201, 769.0], [117.737602, 140.0], [128.033997, 870.0], [131.034103, 823.0], [131.070801, 310.0], [149.044601, 349.0], [191.055099, 999.0], [323.099396, 820.0], [455.143005, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 462.1381 Da; putative annotation: N/A; putative formula: C20H30O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331351", "EXTRACTSCAN": "9812", "SCANS": "9812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-5920000000-a5940dd4317a1c53252a"}, "peaks": [[50.664799, 297.0], [59.012699, 870.0], [71.013, 539.0], [89.023399, 454.0], [97.473999, 321.0], [101.023102, 496.0], [102.636597, 304.0], [105.620201, 366.0], [110.761299, 315.0], [113.023399, 564.0], [128.034195, 999.0], [161.044098, 380.0], [179.056595, 292.0], [185.929596, 337.0], [206.999802, 303.0], [258.408203, 320.0], [294.06781, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 328.1307 Da; putative annotation: N/A; putative formula: C19H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:9806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331352", "EXTRACTSCAN": "9813", "SCANS": "9813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-5749210000-b523760936db482d1e40"}, "peaks": [[50.938499, 80.0], [53.373199, 84.0], [56.3619, 93.0], [59.013199, 106.0], [62.273602, 79.0], [65.244102, 92.0], [68.279503, 91.0], [78.438499, 99.0], [79.094597, 89.0], [83.049797, 221.0], [89.882202, 124.0], [94.426102, 88.0], [109.029404, 162.0], [111.841499, 93.0], [121.029404, 193.0], [133.813202, 97.0], [153.145996, 106.0], [169.014297, 207.0], [177.055298, 610.0], [178.058594, 126.0], [195.852997, 94.0], [205.087006, 391.0], [218.015594, 115.0], [237.112793, 274.0], [255.408493, 122.0], [283.046997, 108.0], [304.309906, 132.0], [327.123596, 243.0], [328.536987, 108.0], [354.34491, 105.0], [359.150085, 999.0], [360.153198, 251.0], [389.0625, 119.0], [429.23291, 112.0], [446.445312, 130.0], [452.264587, 114.0], [459.263489, 114.0], [554.653076, 126.0], [594.7099, 117.0], [656.418396, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oleuropein (delta mass: 540.1945 Da; putative annotation: N/A; putative formula: C37H32S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1079.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_RA3_01_8465:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331353", "EXTRACTSCAN": "9814", "SCANS": "9814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0957060000-74c9f67e78c484e23634"}, "peaks": [[89.024498, 25.0], [95.049896, 48.0], [99.043098, 12.0], [101.024101, 84.0], [111.008904, 103.0], [113.024696, 72.0], [119.035698, 81.0], [121.028503, 38.0], [121.065804, 11.0], [127.039803, 72.0], [139.003799, 127.0], [139.039505, 174.0], [143.0354, 19.0], [147.044495, 46.0], [149.023697, 360.0], [150.026398, 27.0], [153.055496, 41.0], [161.043198, 22.0], [163.043304, 12.0], [165.052902, 44.0], [171.028198, 18.0], [179.056305, 139.0], [181.050903, 20.0], [191.035095, 42.0], [195.066101, 17.0], [197.082397, 12.0], [209.043793, 30.0], [223.062103, 219.0], [241.072296, 27.0], [269.046906, 10.0], [275.058502, 110.0], [275.092194, 548.0], [276.096405, 46.0], [307.083405, 502.0], [308.087311, 53.0], [327.089111, 47.0], [333.090912, 13.0], [345.098511, 99.0], [346.106812, 10.0], [359.114685, 21.0], [371.101593, 27.0], [377.125488, 570.0], [378.127991, 63.0], [403.122406, 102.0], [437.143311, 11.0], [469.137512, 15.0], [507.155212, 12.0], [539.178528, 999.0], [540.18158, 165.0], [541.187317, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0\u02db,\u0105?.0?,?.0\u0105?,\u02db?]henicosa-2(10),4(9),5,7,15-pentaen-14-one (delta mass: 1042.4397 Da; putative annotation: N/A; putative formula: C50H62N10O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1539.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8494:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331354", "EXTRACTSCAN": "9815", "SCANS": "9815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0193700000-094947a7b70efc95fb05"}, "peaks": [[71.014801, 11.0], [94.028999, 16.0], [101.021797, 13.0], [122.025497, 11.0], [166.062698, 19.0], [169.080795, 31.0], [170.082794, 15.0], [174.049896, 31.0], [179.055603, 19.0], [183.475998, 11.0], [221.106903, 12.0], [243.154099, 11.0], [261.260193, 21.0], [264.833008, 11.0], [265.099609, 999.0], [265.178894, 13.0], [266.100098, 92.0], [272.324493, 13.0], [307.15451, 13.0], [317.129608, 330.0], [318.134186, 20.0], [335.140686, 35.0], [460.281403, 21.0], [497.194885, 779.0], [498.197296, 166.0], [499.206604, 32.0], [543.200684, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Methyluric acid (delta mass: 182.0447 Da; putative annotation: N/A; putative formula: C7H2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_D_FrNEG:scan:2687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331355", "EXTRACTSCAN": "9816", "SCANS": "9816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-8282f572dc46ac5bb616"}, "peaks": [[61.987499, 33.0], [61.987701, 67.0], [61.9879, 103.0], [61.988201, 103.0], [61.9884, 65.0], [66.9478, 36.0], [66.948097, 46.0], [66.948303, 35.0], [79.9571, 47.0], [79.957497, 52.0], [79.957802, 35.0], [80.9646, 36.0], [80.964996, 58.0], [80.965302, 62.0], [80.965698, 42.0], [110.033997, 34.0], [110.034599, 116.0], [110.035103, 254.0], [110.035599, 403.0], [110.036201, 428.0], [110.036697, 284.0], [110.0373, 143.0], [110.037804, 38.0], [123.005798, 44.0], [123.0065, 96.0], [123.007103, 153.0], [123.007797, 162.0], [123.0084, 108.0], [123.009102, 54.0], [138.030502, 40.0], [138.031296, 43.0], [156.039902, 34.0], [156.040802, 57.0], [156.041794, 71.0], [156.042694, 54.0], [156.043594, 31.0], [166.010803, 47.0], [166.011795, 103.0], [166.012802, 163.0], [166.013794, 172.0], [166.014893, 114.0], [166.0159, 58.0], [181.033005, 92.0], [181.034195, 322.0], [181.035294, 652.0], [181.036499, 999.0], [181.037598, 980.0], [181.038803, 627.0], [181.039993, 298.0], [181.041107, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331356", "EXTRACTSCAN": "9817", "SCANS": "9817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9310000000-b68f1dbd8a2bd3453577"}, "peaks": [[54.399601, 76.0], [59.013699, 999.0], [63.107601, 74.0], [70.620399, 77.0], [71.013802, 438.0], [72.9161, 79.0], [73.9021, 80.0], [84.008797, 107.0], [85.029297, 84.0], [89.024399, 802.0], [101.024399, 109.0], [109.426201, 88.0], [118.049797, 109.0], [127.040001, 149.0], [142.983795, 147.0], [154.984299, 116.0], [168.999405, 218.0], [179.054092, 226.0], [229.020706, 223.0], [247.031906, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 405.1699 Da; putative annotation: N/A; putative formula: C24H27N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "746.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:5162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331357", "EXTRACTSCAN": "9818", "SCANS": "9818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0913000000-a9a3209279c09acceede"}, "peaks": [[59.011002, 10.0], [61.9851, 101.0], [71.009499, 14.0], [73.028603, 34.0], [83.013901, 10.0], [89.023102, 39.0], [97.028099, 41.0], [101.020599, 122.0], [102.027397, 14.0], [103.026398, 10.0], [115.034401, 14.0], [119.035896, 10.0], [125.0233, 10.0], [143.033905, 108.0], [144.037399, 49.0], [145.039307, 10.0], [160.552704, 14.0], [161.044495, 999.0], [162.0448, 424.0], [163.046402, 227.0], [164.051102, 45.0], [179.054993, 372.0], [180.056793, 116.0], [181.057693, 64.0], [182.067001, 10.0], [263.074585, 108.0], [264.080811, 83.0], [265.084412, 30.0], [266.089813, 10.0], [281.091187, 47.0], [282.091095, 37.0], [283.088104, 17.0], [323.093994, 10.0], [324.107788, 10.0], [341.104614, 388.0], [342.109802, 319.0], [343.11911, 166.0], [344.119507, 96.0], [401.129089, 10.0], [402.128906, 17.0], [403.135712, 14.0], [404.098511, 51.0], [608.193726, 10.0], [626.237183, 10.0], [684.249573, 17.0], [686.24353, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 341.2562 Da; putative annotation: N/A; putative formula: C19H35NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:13240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331358", "EXTRACTSCAN": "9819", "SCANS": "9819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g1-9521000000-6b11df402692c543887c"}, "peaks": [[50.087799, 109.0], [53.668701, 109.0], [53.921799, 101.0], [54.562, 107.0], [55.858601, 103.0], [58.6022, 118.0], [59.013199, 999.0], [59.0144, 186.0], [60.815701, 98.0], [62.401402, 114.0], [63.990601, 109.0], [65.219704, 124.0], [68.839897, 120.0], [71.013298, 610.0], [78.6101, 125.0], [83.817596, 121.0], [85.029099, 196.0], [89.024101, 881.0], [91.912399, 165.0], [91.914803, 258.0], [100.219498, 123.0], [101.0243, 347.0], [103.458298, 136.0], [112.985603, 707.0], [113.024498, 361.0], [119.035004, 376.0], [133.755798, 133.0], [159.382797, 141.0], [183.138794, 357.0], [184.883408, 136.0], [225.222305, 485.0], [296.258698, 857.0], [311.2229, 365.0], [340.249786, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 386.136 Da; putative annotation: N/A; putative formula: C13H26N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:9019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331359", "EXTRACTSCAN": "9820", "SCANS": "9820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9543000000-3b8ba932258478d4d320"}, "peaks": [[52.0811, 118.0], [57.026001, 107.0], [58.281898, 124.0], [59.0131, 591.0], [61.364101, 122.0], [63.1759, 120.0], [66.309898, 127.0], [68.356003, 119.0], [71.013298, 404.0], [71.933197, 137.0], [72.156303, 150.0], [75.048599, 130.0], [75.1493, 144.0], [76.8983, 150.0], [83.049797, 273.0], [88.875702, 121.0], [89.024101, 999.0], [91.913498, 270.0], [104.103302, 169.0], [109.029503, 391.0], [110.881599, 131.0], [121.029503, 463.0], [131.035004, 253.0], [149.045197, 156.0], [150.571198, 144.0], [167.034805, 233.0], [172.586304, 143.0], [174.812393, 139.0], [179.071198, 182.0], [205.050995, 220.0], [205.086807, 397.0], [219.1026, 454.0], [231.066193, 453.0], [240.198395, 146.0], [240.212601, 135.0], [259.488586, 148.0], [263.092407, 246.0], [304.857788, 142.0], [341.140015, 691.0], [385.128601, 656.0], [456.535187, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vanillic acid (delta mass: 44.993 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_A_Caulobacter_sp_URHA0033______Run27:scan:4344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331360", "EXTRACTSCAN": "9821", "SCANS": "9821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0920000000-078e05e28c4bc1c76886"}, "peaks": [[54.156399, 29.0], [57.812099, 28.0], [58.477501, 33.0], [64.948997, 34.0], [105.566399, 33.0], [108.020798, 323.0], [123.044197, 442.0], [124.047401, 55.0], [152.010696, 999.0], [153.014206, 225.0], [154.014801, 40.0], [159.481995, 34.0], [167.0345, 220.0], [168.037506, 51.0], [168.149902, 33.0], [196.001602, 50.0], [211.024506, 610.0], [212.027893, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 459.8615 Da; putative annotation: N/A; putative formula: C6H9O14P5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.907000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2026_neg:scan:4956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331361", "EXTRACTSCAN": "9822", "SCANS": "9822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4901000000-5fc23c40190ce1afa13d"}, "peaks": [[57.0341, 21.0], [59.013302, 214.0], [71.013496, 643.0], [73.029198, 216.0], [73.387497, 11.0], [83.013603, 42.0], [83.319801, 12.0], [84.5709, 12.0], [84.587402, 12.0], [85.029404, 180.0], [87.008499, 42.0], [89.0243, 74.0], [95.013702, 31.0], [97.029297, 26.0], [99.008698, 145.0], [101.0243, 647.0], [103.028603, 13.0], [113.024399, 419.0], [114.028, 15.0], [116.906898, 24.0], [118.903999, 160.0], [120.9011, 147.0], [122.898003, 19.0], [125.0242, 29.0], [130.173798, 13.0], [143.034897, 106.0], [159.0298, 199.0], [161.008408, 13.0], [161.045502, 999.0], [162.048294, 15.0], [163.049805, 23.0], [165.092804, 12.0], [189.040207, 212.0], [205.123093, 18.0], [265.144714, 26.0], [267.123688, 106.0], [299.145508, 12.0], [301.540985, 11.0], [305.39621, 12.0], [306.955292, 14.0], [308.951508, 79.0], [309.13501, 68.0], [310.949005, 78.0], [311.114197, 85.0], [311.149811, 76.0], [312.946014, 16.0], [313.110291, 18.0], [313.128906, 45.0], [313.165192, 44.0], [393.066101, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Arg (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:1_b1t1_blank:scan:476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331362", "EXTRACTSCAN": "9823", "SCANS": "9823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0689000000-2ee063a411c210d0a9dc"}, "peaks": [[55.7141, 21.0], [57.668301, 23.0], [91.327599, 27.0], [99.264099, 24.0], [112.0634, 23.0], [131.081696, 271.0], [142.097595, 369.0], [173.1035, 200.0], [192.990707, 31.0], [217.134903, 118.0], [232.301804, 38.0], [234.161102, 65.0], [258.202209, 30.0], [259.15799, 31.0], [260.141998, 37.0], [278.151398, 803.0], [302.674805, 26.0], [303.14679, 72.0], [320.172913, 999.0], [334.180786, 28.0], [344.214203, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PyroGlu-Val (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331363", "EXTRACTSCAN": "9824", "SCANS": "9824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1890000000-499626ed0534b34dfa54"}, "peaks": [[50.357101, 16.0], [71.012398, 37.0], [73.028, 17.0], [82.028397, 82.0], [90.023003, 15.0], [91.798599, 23.0], [101.022697, 39.0], [102.256104, 20.0], [112.039101, 33.0], [116.070396, 335.0], [121.5056, 18.0], [121.6987, 18.0], [127.086304, 62.0], [128.034195, 33.0], [130.086105, 57.0], [132.540497, 15.0], [133.776306, 15.0], [140.381607, 15.0], [155.083206, 19.0], [160.2789, 15.0], [168.645203, 14.0], [182.044907, 46.0], [183.113007, 716.0], [183.129395, 31.0], [183.148804, 59.0], [227.103394, 999.0], [227.138794, 546.0], [269.115692, 27.0], [299.125214, 78.0], [299.161407, 48.0], [300.276001, 17.0], [313.065491, 18.0], [389.157715, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 147.8145 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.839000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:5804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331364", "EXTRACTSCAN": "9825", "SCANS": "9825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-751da1fed897d8d499bd"}, "peaks": [[57.032902, 37.0], [58.036598, 11.0], [59.012402, 250.0], [60.015701, 44.0], [71.012398, 77.0], [72.015602, 24.0], [72.9916, 19.0], [73.027901, 13.0], [74.962898, 14.0], [75.007202, 123.0], [76.010399, 14.0], [85.027901, 418.0], [86.031197, 138.0], [87.007004, 46.0], [88.011002, 12.0], [89.022903, 38.0], [95.012199, 155.0], [96.015297, 76.0], [99.007103, 156.0], [100.0103, 57.0], [103.001801, 79.0], [104.0056, 24.0], [110.939201, 454.0], [111.942802, 91.0], [112.936203, 127.0], [113.022697, 999.0], [114.026001, 458.0], [115.001999, 33.0], [117.017502, 71.0], [118.021202, 23.0], [129.017593, 46.0], [130.021103, 32.0], [157.012405, 19.0], [158.015701, 13.0], [175.022995, 288.0], [176.026199, 161.0], [269.960388, 10.0], [286.9711, 181.0], [287.974396, 191.0], [288.968811, 10.0], [322.947998, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 147.1316 Da; putative annotation: N/A; putative formula: C2H13N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:6317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331365", "EXTRACTSCAN": "9826", "SCANS": "9826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6913000000-a4c269439a8d95cf885c"}, "peaks": [[54.616901, 12.0], [57.0331, 49.0], [59.012402, 239.0], [61.051701, 11.0], [71.012398, 91.0], [73.028198, 15.0], [75.007202, 248.0], [76.010696, 25.0], [78.958397, 19.0], [85.027901, 409.0], [86.031502, 41.0], [87.007401, 65.0], [89.022903, 30.0], [95.012299, 137.0], [96.710899, 16.0], [96.958298, 13.0], [99.007103, 110.0], [100.9021, 15.0], [103.002098, 46.0], [106.288597, 13.0], [110.916496, 14.0], [110.939201, 369.0], [110.974197, 23.0], [111.006699, 18.0], [113.022697, 999.0], [114.026199, 33.0], [115.002296, 42.0], [116.970901, 19.0], [117.017799, 55.0], [124.005699, 21.0], [129.017807, 43.0], [141.015701, 25.0], [155.060394, 18.0], [157.012207, 44.0], [158.016006, 16.0], [158.081207, 16.0], [175.022995, 278.0], [187.005997, 35.0], [215.116302, 12.0], [240.087097, 12.0], [240.122498, 33.0], [241.071793, 13.0], [243.879501, 44.0], [261.889191, 102.0], [280.127502, 20.0], [286.971008, 224.0], [303.845215, 45.0], [321.854095, 17.0], [322.119293, 58.0], [322.158203, 683.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_10RZM_BESC-133-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run380:scan:1139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331366", "EXTRACTSCAN": "9827", "SCANS": "9827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umj-1972300000-c9fd29e2b8841059599b"}, "peaks": [[66.2491, 25.0], [67.183098, 21.0], [71.013901, 68.0], [89.024399, 232.0], [92.362701, 19.0], [93.120399, 25.0], [100.711197, 26.0], [101.024498, 193.0], [113.024498, 139.0], [119.035004, 133.0], [120.671097, 26.0], [121.029503, 33.0], [123.045303, 113.0], [125.024597, 32.0], [128.256699, 22.0], [131.035095, 45.0], [138.659302, 22.0], [140.605698, 25.0], [143.035095, 70.0], [145.140793, 20.0], [161.045593, 159.0], [174.956207, 227.0], [179.056198, 719.0], [202.078796, 999.0], [202.096405, 65.0], [202.101105, 101.0], [202.107498, 50.0], [202.823303, 22.0], [221.066803, 168.0], [242.943497, 152.0], [261.625885, 23.0], [285.098114, 33.0], [310.930908, 75.0], [323.098389, 299.0], [341.1091, 200.0], [447.150696, 848.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 398.1434 Da; putative annotation: N/A; putative formula: C22H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:14273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331367", "EXTRACTSCAN": "9828", "SCANS": "9828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9410250000-a557e0a804445c6bd0e4"}, "peaks": [[55.429501, 40.0], [58.816399, 38.0], [59.014, 651.0], [64.135399, 48.0], [71.014099, 241.0], [72.154404, 38.0], [73.0298, 57.0], [85.029404, 72.0], [87.009399, 83.0], [89.0243, 363.0], [101.024597, 285.0], [113.025101, 171.0], [119.035103, 85.0], [143.035706, 60.0], [179.056, 183.0], [221.066406, 111.0], [253.094894, 116.0], [383.116699, 49.0], [397.137909, 127.0], [414.313812, 45.0], [415.144897, 282.0], [431.564789, 47.0], [482.907104, 43.0], [577.200378, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 432.3232 Da; putative annotation: N/A; putative formula: C27H44O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_4:scan:3049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331368", "EXTRACTSCAN": "9829", "SCANS": "9829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06si-4900503000-d48bae5b556d0a34381a"}, "peaks": [[57.033501, 18.0], [59.012699, 90.0], [67.481796, 27.0], [68.994499, 19.0], [71.012703, 88.0], [72.991997, 18.0], [75.007599, 175.0], [85.028297, 332.0], [86.031898, 13.0], [87.007698, 60.0], [89.022903, 44.0], [91.250198, 11.0], [95.012703, 116.0], [99.001198, 12.0], [99.007698, 158.0], [101.023201, 12.0], [103.002602, 75.0], [107.826103, 13.0], [112.984703, 77.0], [113.000397, 19.0], [113.023201, 977.0], [114.026497, 27.0], [115.002701, 49.0], [117.017998, 94.0], [122.036301, 54.0], [129.018295, 56.0], [132.165207, 11.0], [135.044098, 189.0], [139.002701, 24.0], [151.844299, 12.0], [157.012695, 48.0], [175.023605, 385.0], [175.040894, 17.0], [179.394608, 11.0], [181.237595, 12.0], [216.972107, 13.0], [264.99469, 12.0], [295.262787, 34.0], [317.93399, 12.0], [413.306091, 33.0], [430.306091, 31.0], [431.315491, 999.0], [432.319214, 153.0], [463.11499, 11.0], [471.009796, 12.0], [545.346985, 50.0], [547.679504, 14.0], [589.338989, 31.0], [606.374512, 11.0], [607.348083, 948.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 203.9552 Da; putative annotation: N/A; putative formula: C6H4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089767:B9AM:scan:3507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331369", "EXTRACTSCAN": "9830", "SCANS": "9830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-505bfe4f8a441f367f40"}, "peaks": [[61.9869, 16.0], [96.959198, 46.0], [112.9851, 31.0], [183.0112, 12.0], [325.184113, 999.0], [326.18689, 122.0], [529.30542, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 217.0974 Da; putative annotation: N/A; putative formula: C8H16N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331370", "EXTRACTSCAN": "9831", "SCANS": "9831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7910200000-0e8c17e90b453c7299cb"}, "peaks": [[58.0289, 127.0], [59.012798, 520.0], [71.012802, 245.0], [72.992104, 324.0], [73.028503, 112.0], [80.964104, 140.0], [83.012802, 98.0], [85.028503, 195.0], [87.007797, 360.0], [89.023399, 247.0], [96.959099, 869.0], [96.968803, 95.0], [97.028397, 84.0], [99.007797, 168.0], [99.044403, 92.0], [100.039398, 999.0], [101.023499, 471.0], [111.007896, 83.0], [112.039497, 568.0], [113.023697, 280.0], [115.9198, 87.0], [116.927696, 173.0], [119.033997, 209.0], [122.059998, 89.0], [123.044296, 90.0], [124.039703, 101.0], [125.023598, 108.0], [126.054901, 85.0], [128.0345, 207.0], [129.018494, 95.0], [135.044296, 97.0], [136.039597, 162.0], [136.075699, 87.0], [140.034698, 91.0], [142.050201, 98.0], [154.050201, 162.0], [173.096695, 88.0], [174.092407, 82.0], [193.0979, 88.0], [201.127808, 125.0], [202.072098, 353.0], [209.913498, 118.0], [234.098495, 204.0], [245.117996, 85.0], [393.087006, 91.0], [436.095703, 195.0], [436.130096, 109.0], [437.075287, 221.0], [437.114685, 363.0], [437.179901, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 256.2039 Da; putative annotation: N/A; putative formula: C15H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run187:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331371", "EXTRACTSCAN": "9832", "SCANS": "9832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5610900000-add6a600108753108906"}, "peaks": [[58.005299, 12.0], [59.013199, 64.0], [71.013397, 237.0], [72.992699, 11.0], [73.029099, 51.0], [83.013496, 22.0], [85.029198, 93.0], [89.0242, 131.0], [95.013603, 19.0], [99.008797, 37.0], [101.024399, 224.0], [113.024399, 128.0], [119.034897, 71.0], [125.0243, 13.0], [135.0448, 31.0], [137.0242, 10.0], [143.035294, 28.0], [159.029907, 36.0], [161.025696, 25.0], [161.045593, 242.0], [179.056, 35.0], [227.0354, 12.0], [255.029694, 16.0], [255.197403, 16.0], [281.066895, 27.0], [284.032715, 35.0], [285.040588, 57.0], [357.15451, 15.0], [417.076996, 151.0], [417.126587, 51.0], [417.249603, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Procyanidin B2 (delta mass: 294.1312 Da; putative annotation: N/A; putative formula: C12H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:4124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331372", "EXTRACTSCAN": "9833", "SCANS": "9833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000290000-e52f7320e8f81a27a66b"}, "peaks": [[287.05481, 12.0], [289.069885, 22.0], [407.075897, 92.0], [425.08609, 131.0], [451.101715, 27.0], [577.133179, 999.0], [578.135986, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Procyanidin B2 (delta mass: 338.1015 Da; putative annotation: N/A; putative formula: C17H14N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "915.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:4876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331373", "EXTRACTSCAN": "9834", "SCANS": "9834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000390000-2695787f68af602cd347"}, "peaks": [[289.071106, 30.0], [407.076691, 163.0], [408.079987, 15.0], [425.087402, 161.0], [426.0896, 12.0], [451.10379, 32.0], [577.135071, 999.0], [578.138977, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 102.0318 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301335_JF_TARA_TREC_SPE_DOM_008_Z00_PPL_1_Neg:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331374", "EXTRACTSCAN": "9835", "SCANS": "9835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5930000000-dc1b18a9ef58a19d0288"}, "peaks": [[57.0336, 145.0], [59.012798, 999.0], [71.012802, 477.0], [72.991798, 135.0], [73.028297, 208.0], [75.008102, 124.0], [80.963997, 260.0], [85.028503, 128.0], [86.023697, 119.0], [87.007698, 198.0], [89.023499, 642.0], [96.044197, 167.0], [98.023598, 117.0], [101.023598, 710.0], [108.044502, 147.0], [109.040001, 130.0], [110.023804, 129.0], [112.039497, 187.0], [113.0233, 387.0], [119.033997, 131.0], [121.028099, 163.0], [121.064903, 212.0], [122.060097, 350.0], [123.043999, 116.0], [124.039299, 238.0], [124.0756, 121.0], [136.039307, 123.0], [137.024002, 127.0], [137.070496, 150.0], [138.055206, 167.0], [148.076004, 217.0], [150.055405, 189.0], [151.0504, 124.0], [152.070496, 152.0], [164.070694, 142.0], [165.066498, 383.0], [165.089401, 133.0], [165.102493, 128.0], [166.050201, 244.0], [166.085297, 123.0], [191.047607, 131.0], [191.084793, 254.0], [207.025696, 119.0], [209.057007, 181.0], [209.095703, 440.0], [209.129395, 270.0], [221.384796, 294.0], [253.044693, 170.0], [253.084702, 595.0], [253.118896, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,6E,11E)-18-(2,6-Dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid (delta mass: 296.1562 Da; putative annotation: N/A; putative formula: C15H24N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "802.432000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_GE6_01_3045:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331375", "EXTRACTSCAN": "9836", "SCANS": "9836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3970020000-12dddc25e2cdbd8d9fd6"}, "peaks": [[85.029099, 262.0], [97.066101, 85.0], [98.545502, 29.0], [128.705994, 36.0], [154.087402, 27.0], [165.053207, 15.0], [181.069305, 35.0], [197.080307, 999.0], [201.088501, 38.0], [210.109894, 309.0], [211.112595, 18.0], [215.119995, 22.0], [230.940506, 19.0], [231.136002, 23.0], [237.096298, 19.0], [248.282196, 13.0], [250.151596, 18.0], [255.117096, 43.0], [277.135406, 45.0], [290.170105, 119.0], [295.153687, 235.0], [488.258392, 31.0], [506.279297, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-dihydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethylcyclohex-2-en-1-one (delta mass: 290.1101 Da; putative annotation: N/A; putative formula: C15H20N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_GG4_01_3055:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331376", "EXTRACTSCAN": "9837", "SCANS": "9837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0519000000-7bb84ce8b4a2cb735afb"}, "peaks": [[107.049301, 41.0], [117.512497, 11.0], [137.060898, 308.0], [151.040802, 86.0], [153.053894, 64.0], [155.062805, 30.0], [168.044205, 75.0], [247.094498, 21.0], [256.074005, 36.0], [289.108307, 148.0], [321.134003, 999.0], [322.201202, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331377", "EXTRACTSCAN": "9838", "SCANS": "9838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2902110000-57db884b8e9cb0be8997"}, "peaks": [[50.018299, 12.0], [55.908901, 13.0], [58.656399, 14.0], [59.0135, 61.0], [71.013802, 155.0], [73.029602, 79.0], [83.013603, 21.0], [85.029297, 28.0], [87.008698, 21.0], [89.0243, 228.0], [95.013603, 18.0], [95.678703, 13.0], [97.029503, 77.0], [99.4673, 14.0], [101.0243, 237.0], [112.157898, 14.0], [113.016296, 15.0], [113.024399, 560.0], [115.039597, 24.0], [119.034897, 92.0], [125.024002, 16.0], [131.0354, 20.0], [143.034805, 134.0], [161.035095, 16.0], [161.045502, 999.0], [179.056, 369.0], [203.909897, 15.0], [221.066193, 67.0], [238.562698, 17.0], [281.0867, 14.0], [281.28891, 15.0], [323.097198, 90.0], [341.109894, 107.0], [383.119507, 400.0], [417.430786, 19.0], [425.129791, 240.0], [429.747894, 16.0], [443.138885, 71.0], [503.161713, 247.0], [529.960876, 18.0], [539.138977, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 568.2881 Da; putative annotation: N/A; putative formula: C42H36N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331378", "EXTRACTSCAN": "9839", "SCANS": "9839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-1927000000-db1c420f8f4dea82c62f"}, "peaks": [[59.0135, 56.0], [59.340302, 21.0], [63.9631, 23.0], [64.397202, 22.0], [71.013802, 47.0], [75.008499, 61.0], [85.029404, 98.0], [103.0037, 42.0], [105.625298, 27.0], [113.024399, 626.0], [116.703598, 25.0], [131.0345, 36.0], [132.542297, 26.0], [153.962097, 26.0], [163.077301, 26.0], [175.024704, 264.0], [185.021606, 24.0], [191.108002, 31.0], [193.035294, 421.0], [199.007706, 34.0], [201.005905, 39.0], [201.022598, 218.0], [221.1185, 162.0], [241.408401, 26.0], [251.739899, 29.0], [254.983902, 25.0], [258.365601, 24.0], [307.42749, 25.0], [342.497986, 30.0], [345.155304, 999.0], [379.696106, 26.0], [397.148407, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 43.9974 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-2_neg:scan:6636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331379", "EXTRACTSCAN": "9840", "SCANS": "9840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0940000000-c69041077abc57e92218"}, "peaks": [[159.037994, 204.0], [160.051895, 128.0], [188.042999, 999.0], [189.047104, 940.0], [189.059692, 56.0], [192.342194, 56.0], [202.056198, 115.0], [203.0625, 231.0], [204.072296, 838.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:102040\"\" (delta mass: 81.953 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_24:scan:1244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331380", "EXTRACTSCAN": "9841", "SCANS": "9841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1910000000-618ded7c1c8afc738101"}, "peaks": [[79.954697, 21.0], [80.962402, 99.0], [80.968399, 20.0], [81.950401, 22.0], [96.957397, 56.0], [98.9533, 56.0], [98.9617, 17.0], [108.020599, 56.0], [109.023201, 19.0], [112.984398, 26.0], [123.043999, 126.0], [124.047302, 43.0], [125.022202, 10.0], [149.022797, 12.0], [152.010406, 150.0], [153.013794, 94.0], [154.014999, 26.0], [154.972794, 31.0], [166.990204, 12.0], [167.033997, 999.0], [167.068298, 16.0], [168.037292, 605.0], [169.038803, 185.0], [204.005707, 14.0], [204.998993, 13.0], [228.987701, 15.0], [247.994202, 87.0], [249.009995, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 250.1417 Da; putative annotation: N/A; putative formula: C11H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:4220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331381", "EXTRACTSCAN": "9842", "SCANS": "9842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-7980100000-04c9bdf69c1a19f1d1a2"}, "peaks": [[55.018002, 19.0], [59.012798, 114.0], [71.012802, 318.0], [73.028503, 149.0], [83.012703, 55.0], [85.028397, 145.0], [89.0233, 67.0], [96.959099, 25.0], [97.028503, 15.0], [99.007599, 67.0], [101.023399, 447.0], [111.007698, 16.0], [113.0233, 223.0], [125.023598, 18.0], [129.018402, 22.0], [131.033905, 13.0], [143.033997, 33.0], [159.0289, 69.0], [161.044601, 343.0], [169.013504, 21.0], [231.029099, 12.0], [241.001907, 67.0], [279.144714, 999.0], [303.505493, 12.0], [394.197906, 17.0], [411.023193, 28.0], [411.186615, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 157.0523 Da; putative annotation: N/A; putative formula: C10H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331382", "EXTRACTSCAN": "9843", "SCANS": "9843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-c81301cfc171cca0977f"}, "peaks": [[55.468201, 19.0], [59.013599, 55.0], [71.013702, 60.0], [71.189499, 22.0], [72.992996, 136.0], [85.029404, 130.0], [86.032997, 34.0], [88.561501, 25.0], [89.024498, 46.0], [90.020897, 27.0], [101.0243, 48.0], [103.003502, 87.0], [113.024399, 427.0], [130.066101, 379.0], [131.034805, 62.0], [133.014603, 29.0], [136.390396, 25.0], [160.929901, 27.0], [174.056198, 74.0], [175.024902, 61.0], [191.941605, 29.0], [193.017395, 56.0], [193.0354, 999.0], [350.185303, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 404.1079 Da; putative annotation: N/A; putative formula: C26H17N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC134:scan:443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331383", "EXTRACTSCAN": "9844", "SCANS": "9844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbj-7911200300-8f603079aaa18beadc7f"}, "peaks": [[52.8078, 102.0], [55.293098, 124.0], [59.012402, 238.0], [65.357201, 123.0], [71.012398, 296.0], [73.028198, 652.0], [89.023003, 529.0], [91.906303, 142.0], [101.023003, 999.0], [119.033997, 243.0], [124.898804, 118.0], [143.033493, 189.0], [155.069794, 128.0], [161.045105, 807.0], [179.054993, 280.0], [221.067398, 318.0], [341.110596, 213.0], [385.137085, 167.0], [421.742004, 143.0], [427.147186, 583.0], [487.171295, 173.0], [589.198181, 277.0], [603.183289, 143.0], [700.237183, 155.0], [745.21759, 917.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 480.3077 Da; putative annotation: N/A; putative formula: C31H46P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331384", "EXTRACTSCAN": "9845", "SCANS": "9845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0900800000-108876b2943b7accd318"}, "peaks": [[93.032898, 14.0], [98.023201, 10.0], [107.048599, 82.0], [111.054802, 13.0], [112.026299, 17.0], [127.049896, 45.0], [133.028107, 19.0], [140.021301, 161.0], [155.044907, 640.0], [161.034393, 32.0], [169.039505, 15.0], [174.042099, 10.0], [192.065903, 34.0], [245.092606, 68.0], [263.104004, 18.0], [275.115295, 24.0], [301.094086, 16.0], [329.089111, 36.0], [437.146606, 999.0], [438.1492, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run566:scan:1758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331385", "EXTRACTSCAN": "9846", "SCANS": "9846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900500000-311690c942494f84e5eb"}, "peaks": [[71.013802, 23.0], [83.050201, 78.0], [85.029404, 11.0], [93.034599, 14.0], [101.024399, 29.0], [109.029503, 39.0], [111.045197, 229.0], [113.024498, 38.0], [121.029503, 115.0], [122.032898, 36.0], [123.034203, 12.0], [123.045197, 344.0], [137.024399, 138.0], [155.035004, 342.0], [159.029907, 11.0], [161.045502, 246.0], [273.098114, 34.0], [285.097992, 83.0], [317.087799, 102.0], [423.129395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 180.0721 Da; putative annotation: N/A; putative formula: C9H12N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:4705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331386", "EXTRACTSCAN": "9847", "SCANS": "9847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0921000000-0b55e7033677ad22288b"}, "peaks": [[134.036194, 160.0], [148.750702, 11.0], [149.059494, 50.0], [173.533295, 36.0], [173.552307, 28.0], [178.025696, 48.0], [193.049393, 999.0], [193.067596, 18.0], [193.0802, 11.0], [194.052704, 49.0], [207.065002, 11.0], [211.059998, 306.0], [253.070694, 58.0], [327.102112, 21.0], [328.1539, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 399.1527 Da; putative annotation: N/A; putative formula: C16H13N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_E6:scan:731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331387", "EXTRACTSCAN": "9848", "SCANS": "9848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9730000000-cbb0375eb1ad17199212"}, "peaks": [[53.182098, 79.0], [59.0131, 440.0], [59.111401, 75.0], [63.2024, 111.0], [71.013397, 574.0], [89.0242, 999.0], [97.029701, 118.0], [101.0243, 178.0], [113.024399, 215.0], [113.7995, 106.0], [123.419098, 101.0], [125.024803, 456.0], [131.035095, 274.0], [144.464996, 109.0], [149.045898, 164.0], [193.087799, 124.0], [196.075302, 137.0], [211.098297, 573.0], [258.560791, 100.0], [265.781586, 100.0], [293.088898, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (.+/-.)-11-Nor-.DELTA.9-tetrahydrocannabinol-9-carboxylic acid (delta mass: 132.136 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060146:scan:3681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331388", "EXTRACTSCAN": "9849", "SCANS": "9849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0972100000-bd34c8b0d6dba9d0e980"}, "peaks": [[120.710197, 34.0], [129.623306, 40.0], [130.230804, 37.0], [131.442703, 94.0], [131.454895, 84.0], [131.472, 109.0], [131.482101, 137.0], [131.487305, 65.0], [131.491699, 88.0], [131.497803, 149.0], [131.503601, 77.0], [131.509201, 86.0], [131.514603, 50.0], [131.545303, 50.0], [131.580597, 40.0], [133.113693, 34.0], [149.7901, 39.0], [155.224503, 37.0], [168.455505, 37.0], [176.522598, 39.0], [192.201904, 37.0], [196.6922, 36.0], [198.710907, 40.0], [217.649994, 34.0], [225.524399, 55.0], [237.409103, 38.0], [242.402603, 36.0], [257.140106, 41.0], [280.328186, 44.0], [299.201202, 999.0], [300.203705, 58.0], [343.190796, 344.0], [358.09259, 37.0], [457.315796, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 42.0212 Da; putative annotation: N/A; putative formula: CH2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:R1_neg_2:scan:525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331389", "EXTRACTSCAN": "9850", "SCANS": "9850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-3e038b1fa69f4067a738"}, "peaks": [[50.002701, 12.0], [51.263401, 14.0], [65.997498, 14.0], [67.029099, 25.0], [68.0131, 453.0], [80.6763, 12.0], [81.815102, 12.0], [82.0289, 21.0], [93.008797, 16.0], [95.048698, 19.0], [95.999802, 13.0], [96.044403, 13.0], [97.039597, 13.0], [100.773003, 12.0], [109.039703, 72.0], [117.622002, 13.0], [121.028503, 62.0], [121.838501, 14.0], [123.044601, 37.0], [123.055099, 21.0], [123.080597, 19.0], [124.050301, 16.0], [125.024101, 18.0], [125.027, 14.0], [125.034698, 673.0], [125.045197, 23.0], [125.0597, 14.0], [136.014008, 90.0], [138.929001, 55.0], [139.061905, 21.0], [140.960495, 14.0], [149.023499, 23.0], [149.060303, 14.0], [152.0103, 14.0], [152.047501, 16.0], [166.995804, 28.0], [167.034393, 55.0], [167.057007, 999.0], [167.069901, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 146.0575 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A1:scan:58", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331390", "EXTRACTSCAN": "9851", "SCANS": "9851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9510000000-9ee1ba65234259d4cc83"}, "peaks": [[55.0182, 34.0], [57.033798, 79.0], [59.0131, 181.0], [67.6959, 33.0], [69.033997, 47.0], [71.013298, 204.0], [72.9925, 227.0], [73.029099, 182.0], [75.008102, 139.0], [83.013397, 47.0], [85.029198, 218.0], [87.008202, 83.0], [87.044899, 63.0], [88.119202, 33.0], [88.987801, 77.0], [89.024101, 132.0], [95.013298, 46.0], [96.9599, 999.0], [97.029297, 79.0], [98.955803, 249.0], [98.9617, 41.0], [101.0242, 152.0], [103.003098, 44.0], [105.018997, 33.0], [111.008797, 122.0], [113.024399, 370.0], [115.004204, 51.0], [115.040199, 97.0], [119.034798, 51.0], [129.019302, 102.0], [131.034897, 345.0], [139.124298, 30.0], [141.019608, 37.0], [143.034103, 36.0], [157.013596, 51.0], [159.029999, 163.0], [159.044403, 40.0], [161.046005, 36.0], [175.024597, 250.0], [195.050903, 37.0], [216.909195, 181.0], [218.904694, 298.0], [219.051407, 44.0], [226.053101, 32.0], [257.437286, 33.0], [279.071014, 47.0], [283.822815, 32.0], [293.699005, 36.0], [321.084106, 38.0], [339.093811, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347584-02!5-chloro-2,4-dihydroxy-3-[(E)-4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde (delta mass: 444.1669 Da; putative annotation: N/A; putative formula: C20H33N2O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:3145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331391", "EXTRACTSCAN": "9852", "SCANS": "9852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0040900000-b33bb0f17eb90d84b44d"}, "peaks": [[203.070801, 12.0], [211.053299, 21.0], [237.031693, 17.0], [239.047699, 447.0], [421.178711, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-O-Benzoylsucrose (delta mass: 122.0363 Da; putative annotation: N/A; putative formula: CH7N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:3033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331392", "EXTRACTSCAN": "9853", "SCANS": "9853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4911020000-958e5a27362d87286b20"}, "peaks": [[55.628601, 20.0], [59.0131, 65.0], [65.848099, 22.0], [67.023201, 21.0], [71.013298, 168.0], [73.927299, 23.0], [79.917801, 22.0], [83.373299, 25.0], [85.029099, 39.0], [87.008904, 34.0], [89.024101, 171.0], [89.836601, 26.0], [93.033997, 27.0], [95.013397, 24.0], [101.0242, 133.0], [113.024399, 66.0], [119.034897, 81.0], [121.029503, 999.0], [125.024696, 46.0], [161.046005, 48.0], [179.055603, 71.0], [208.957794, 23.0], [221.066803, 59.0], [243.067703, 31.0], [249.1996, 28.0], [281.06369, 36.0], [283.085205, 26.0], [288.686493, 34.0], [323.098785, 183.0], [391.053497, 26.0], [445.134094, 115.0], [531.983704, 27.0], [557.629578, 29.0], [567.171875, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 76.0167 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-4-422_IR02_047:scan:3887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331393", "EXTRACTSCAN": "9854", "SCANS": "9854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-7900000000-5f4b4a887294500fb221"}, "peaks": [[50.7262, 11.0], [52.4431, 11.0], [59.013302, 102.0], [64.426003, 12.0], [71.013496, 238.0], [72.992798, 133.0], [75.008499, 879.0], [83.013802, 13.0], [85.029297, 60.0], [87.008904, 37.0], [89.0243, 402.0], [89.029701, 26.0], [89.338097, 13.0], [92.050301, 28.0], [95.013901, 45.0], [101.024498, 82.0], [112.372101, 13.0], [113.024597, 604.0], [119.035103, 36.0], [131.035294, 47.0], [143.035294, 74.0], [161.0457, 629.0], [179.056305, 999.0], [218.432098, 17.0], [233.067398, 17.0], [262.189789, 13.0], [274.241394, 13.0], [277.474487, 13.0], [296.855103, 13.0], [341.108185, 87.0], [417.124207, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 292.0928 Da; putative annotation: N/A; putative formula: C11H22N2OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:11194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331394", "EXTRACTSCAN": "9855", "SCANS": "9855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-2903000000-885fd6b9756d2a3c4323"}, "peaks": [[52.470501, 39.0], [54.975399, 43.0], [55.7104, 41.0], [56.555099, 40.0], [57.033901, 99.0], [57.3666, 44.0], [58.173, 56.0], [59.013199, 72.0], [69.7341, 55.0], [81.9702, 49.0], [82.475197, 51.0], [91.912498, 67.0], [91.914902, 72.0], [93.095703, 56.0], [103.598503, 49.0], [104.633598, 59.0], [112.985603, 233.0], [121.029297, 349.0], [151.1418, 63.0], [159.249496, 66.0], [165.055405, 999.0], [166.059006, 110.0], [179.070999, 423.0], [197.281998, 57.0], [198.144608, 51.0], [221.803497, 62.0], [223.899094, 56.0], [231.935104, 54.0], [327.123993, 94.0], [345.133911, 603.0], [346.13739, 126.0], [403.994812, 61.0], [427.651215, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 356.1463 Da; putative annotation: N/A; putative formula: C14H26N6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331395", "EXTRACTSCAN": "9856", "SCANS": "9856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-7910000000-d12f2841bdadbe292623"}, "peaks": [[57.0345, 18.0], [59.0112, 41.0], [59.013901, 645.0], [63.3559, 19.0], [68.995697, 88.0], [69.034599, 20.0], [71.013901, 307.0], [73.029503, 75.0], [83.0504, 30.0], [85.029602, 123.0], [85.342796, 21.0], [87.008698, 49.0], [89.024399, 140.0], [91.460403, 133.0], [97.029701, 45.0], [99.045303, 23.0], [100.064796, 20.0], [101.024498, 176.0], [109.029503, 30.0], [111.045303, 21.0], [112.985802, 37.0], [113.024498, 87.0], [119.034798, 54.0], [121.102097, 38.0], [125.024597, 30.0], [131.035004, 27.0], [143.035004, 47.0], [161.046005, 90.0], [163.060898, 220.0], [163.113297, 46.0], [165.092102, 999.0], [165.106201, 50.0], [166.044693, 23.0], [179.056305, 59.0], [179.108002, 92.0], [186.061798, 24.0], [207.1035, 140.0], [207.138794, 60.0], [267.108795, 87.0], [307.106812, 33.0], [325.113586, 167.0], [519.242371, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 100.016 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:5631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331396", "EXTRACTSCAN": "9857", "SCANS": "9857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6900000000-95abe78e50683d3bf46a"}, "peaks": [[51.9006, 107.0], [53.9813, 99.0], [57.273201, 111.0], [63.391201, 86.0], [63.943501, 84.0], [65.662399, 105.0], [66.625099, 100.0], [70.585602, 97.0], [73.0289, 516.0], [79.178596, 126.0], [91.913696, 230.0], [93.034401, 305.0], [99.008598, 318.0], [108.290497, 97.0], [111.044998, 208.0], [117.019203, 707.0], [131.514694, 117.0], [136.8423, 132.0], [137.024506, 283.0], [143.035797, 134.0], [155.035202, 197.0], [173.045197, 999.0], [189.176407, 153.0], [191.180405, 114.0], [194.896896, 115.0], [205.766006, 119.0], [222.936493, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 175.0483 Da; putative annotation: N/A; putative formula: C6H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-1-442-3a-S_IR02__104:scan:5000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331397", "EXTRACTSCAN": "9858", "SCANS": "9858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g1a-9720000000-0b05db1c5c489e1313b4"}, "peaks": [[50.346298, 132.0], [55.965698, 133.0], [59.012299, 229.0], [71.012398, 509.0], [72.412498, 173.0], [73.493202, 186.0], [75.091499, 150.0], [84.007698, 946.0], [87.735199, 183.0], [89.022797, 999.0], [89.9217, 155.0], [101.023003, 567.0], [113.0233, 291.0], [119.033798, 400.0], [131.033707, 210.0], [143.0345, 234.0], [149.043793, 500.0], [179.054993, 864.0], [225.662994, 215.0], [269.087402, 513.0], [297.519989, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 130.1968 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta35_3HRS_D_LIPID_101_NEG_19Apr16_Legolas_HSS-T3_A925:scan:4165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331398", "EXTRACTSCAN": "9859", "SCANS": "9859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0960000000-2d80c8ddbc8886f17112"}, "peaks": [[83.012497, 172.0], [87.158501, 111.0], [109.349098, 159.0], [111.116699, 136.0], [123.170898, 295.0], [125.037598, 465.0], [153.154007, 218.0], [155.165405, 720.0], [167.154297, 238.0], [197.221603, 242.0], [198.188202, 268.0], [211.267197, 630.0], [227.233795, 219.0], [255.407806, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 304.1791 Da; putative annotation: N/A; putative formula: C10H24N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331399", "EXTRACTSCAN": "9860", "SCANS": "9860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-5579000000-8c147d6f91357bd3dcdd"}, "peaks": [[57.033199, 64.0], [93.033203, 21.0], [99.0439, 677.0], [100.047302, 17.0], [109.028397, 112.0], [111.0439, 31.0], [121.028297, 211.0], [122.0317, 13.0], [124.0755, 23.0], [134.096497, 78.0], [147.044006, 23.0], [149.059296, 10.0], [163.039001, 37.0], [163.075607, 127.0], [205.086594, 584.0], [206.0905, 37.0], [217.087097, 16.0], [221.081894, 62.0], [233.081894, 43.0], [259.181793, 148.0], [260.185394, 11.0], [291.172211, 37.0], [309.113586, 16.0], [327.123993, 999.0], [328.126587, 74.0], [329.130096, 17.0], [339.12439, 54.0], [361.215088, 13.0], [467.25351, 29.0], [483.248413, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 396.071 Da; putative annotation: N/A; putative formula: C19H24OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:10657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331400", "EXTRACTSCAN": "9861", "SCANS": "9861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00o0-0912000000-f1ffc5831b4460d88981"}, "peaks": [[57.191101, 17.0], [59.013302, 31.0], [65.841599, 19.0], [83.049896, 71.0], [85.678001, 24.0], [89.0243, 21.0], [100.933502, 221.0], [101.933701, 61.0], [106.549599, 22.0], [113.926201, 22.0], [115.9207, 807.0], [116.078697, 26.0], [116.920898, 79.0], [121.029602, 74.0], [128.675903, 21.0], [130.944107, 999.0], [131.944199, 65.0], [133.456696, 21.0], [147.044998, 31.0], [150.766098, 21.0], [176.962997, 20.0], [179.071503, 31.0], [205.086899, 292.0], [206.090805, 36.0], [223.286499, 24.0], [317.765686, 27.0], [322.549103, 23.0], [327.123688, 503.0], [328.128204, 120.0], [334.541809, 22.0], [471.171906, 23.0], [697.645813, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 406.2364 Da; putative annotation: N/A; putative formula: C24H38OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_96NEG:scan:5288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331401", "EXTRACTSCAN": "9862", "SCANS": "9862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-7971540000-d267406e6b195cc8f4ca"}, "peaks": [[50.571098, 70.0], [52.185699, 62.0], [53.8797, 69.0], [55.603001, 69.0], [85.0299, 398.0], [94.384003, 66.0], [95.014099, 137.0], [95.117599, 79.0], [95.568604, 68.0], [95.863503, 87.0], [97.046501, 74.0], [99.009399, 84.0], [99.352997, 64.0], [113.025002, 894.0], [128.1772, 69.0], [128.787094, 70.0], [158.681702, 69.0], [160.500198, 85.0], [175.025803, 225.0], [183.570496, 67.0], [191.178207, 72.0], [239.1203, 405.0], [241.136093, 216.0], [285.126709, 727.0], [303.529205, 70.0], [370.376495, 78.0], [387.18869, 89.0], [405.230408, 999.0], [525.780273, 72.0], [537.253113, 196.0], [581.261902, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADIPIC ACID (delta mass: 74.0364 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331402", "EXTRACTSCAN": "9863", "SCANS": "9863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-9700000000-1ce0c9287308eddc1a1c"}, "peaks": [[57.033501, 10.0], [59.012798, 68.0], [71.012901, 15.0], [73.028397, 12.0], [75.007698, 14.0], [81.033501, 86.0], [83.049202, 999.0], [85.028603, 12.0], [87.007797, 17.0], [89.023598, 22.0], [91.0392, 27.0], [101.0597, 240.0], [111.080399, 21.0], [117.054703, 10.0], [127.038902, 76.0], [145.038803, 12.0], [145.049698, 708.0], [157.086304, 28.0], [162.838593, 17.0], [175.075302, 11.0], [201.076004, 12.0], [219.065704, 13.0], [219.087006, 79.0], [219.123398, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (.+/-.)-11-Nor-.DELTA.9-tetrahydrocannabinol-9-carboxylic acid (delta mass: 366.1836 Da; putative annotation: N/A; putative formula: C15H32N2O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:4089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331403", "EXTRACTSCAN": "9864", "SCANS": "9864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029000000-33cce6c3b7d4a2a5d824"}, "peaks": [[165.093002, 54.0], [231.140106, 54.0], [257.119904, 21.0], [275.129913, 39.0], [281.191498, 11.0], [297.187195, 53.0], [299.202911, 96.0], [325.182404, 209.0], [343.192688, 999.0], [709.374878, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 485.536 Da; putative annotation: N/A; putative formula: C35H67NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "828.661000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:7157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331404", "EXTRACTSCAN": "9865", "SCANS": "9865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9511300000-3de1a19af289c2455534"}, "peaks": [[59.014198, 881.0], [62.1675, 160.0], [66.3283, 165.0], [66.579697, 147.0], [71.014198, 426.0], [81.153603, 187.0], [89.024902, 597.0], [98.554497, 186.0], [101.025299, 522.0], [103.6576, 177.0], [108.302696, 164.0], [108.6483, 158.0], [113.025101, 311.0], [119.035797, 471.0], [239.780502, 158.0], [286.877808, 205.0], [323.332611, 328.0], [343.124695, 222.0], [424.381409, 999.0], [641.836609, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 201.0306 Da; putative annotation: N/A; putative formula: C6H8N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096953_n:scan:115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331405", "EXTRACTSCAN": "9866", "SCANS": "9866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-9831000000-c1072a11728be508593c"}, "peaks": [[59.012402, 751.0], [60.0158, 122.0], [61.987, 167.0], [71.012398, 778.0], [72.015701, 207.0], [73.027901, 442.0], [74.031303, 169.0], [78.957603, 364.0], [83.012398, 166.0], [87.007301, 120.0], [89.017799, 89.0], [89.023003, 999.0], [90.0261, 235.0], [92.926598, 559.0], [94.923599, 706.0], [96.920601, 149.0], [96.958702, 521.0], [97.027802, 109.0], [98.031403, 122.0], [101.023102, 983.0], [102.026398, 285.0], [113.023201, 493.0], [114.026604, 261.0], [119.0336, 330.0], [119.945503, 374.0], [120.037201, 128.0], [121.942802, 121.0], [126.904099, 127.0], [130.887695, 91.0], [131.033707, 140.0], [143.033798, 244.0], [144.037796, 167.0], [144.868698, 97.0], [161.044495, 726.0], [162.047806, 527.0], [176.8992, 132.0], [178.896805, 135.0], [179.055298, 745.0], [180.058304, 502.0], [185.994797, 103.0], [221.066406, 358.0], [222.069397, 469.0], [236.857193, 328.0], [238.879105, 178.0], [260.873291, 992.0], [281.174591, 88.0], [312.817993, 142.0], [342.112488, 138.0], [344.128693, 89.0], [380.086914, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 98.0731 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331406", "EXTRACTSCAN": "9867", "SCANS": "9867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9330000000-c7f8d83e0ec624184845"}, "peaks": [[53.677502, 16.0], [57.033501, 148.0], [59.0093, 28.0], [59.010101, 11.0], [59.012798, 999.0], [71.012802, 158.0], [72.991997, 34.0], [73.028503, 70.0], [75.007797, 60.0], [83.049698, 25.0], [87.007896, 82.0], [89.023499, 34.0], [97.064796, 376.0], [99.044502, 18.0], [101.023499, 28.0], [111.080704, 29.0], [113.059601, 24.0], [115.038902, 37.0], [122.893402, 26.0], [123.080399, 18.0], [125.096497, 58.0], [129.055405, 30.0], [132.810806, 20.0], [134.895203, 17.0], [137.059906, 35.0], [137.096298, 33.0], [137.955704, 21.0], [141.090103, 30.0], [153.054596, 22.0], [155.106995, 34.0], [157.086197, 25.0], [169.086395, 44.0], [171.101898, 35.0], [172.981903, 23.0], [187.097397, 60.0], [193.047302, 44.0], [199.096497, 21.0], [199.133408, 45.0], [201.076508, 30.0], [201.113297, 75.0], [203.093002, 56.0], [216.972397, 129.0], [217.086304, 50.0], [221.425095, 39.0], [221.450195, 40.0], [222.841995, 86.0], [224.840103, 38.0], [225.076096, 73.0], [261.134186, 165.0], [261.165314, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Methyluric acid (delta mass: 343.9633 Da; putative annotation: N/A; putative formula: C16H8O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 30 eV:scan:788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331407", "EXTRACTSCAN": "9868", "SCANS": "9868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0900000000-c5eeab200d2be58b7b36"}, "peaks": [[92.0513, 12.0], [95.020302, 10.0], [107.6446, 18.0], [108.044701, 88.0], [109.048203, 11.0], [110.034897, 441.0], [111.037003, 11.0], [120.044899, 14.0], [122.022903, 27.0], [123.005898, 504.0], [123.031998, 17.0], [124.009003, 14.0], [136.922806, 12.0], [136.949799, 10.0], [138.030106, 88.0], [138.055099, 67.0], [139.057098, 21.0], [152.917999, 11.0], [163.024307, 18.0], [166.012207, 999.0], [166.865402, 29.0], [167.013702, 68.0], [181.035797, 282.0], [182.038193, 17.0], [224.806503, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 6.3078 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S013:scan:30379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331408", "EXTRACTSCAN": "9869", "SCANS": "9869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0309000000-b184a95beebf69b1b380"}, "peaks": [[119.049698, 75.0], [170.004105, 30.0], [183.013107, 397.0], [184.016296, 171.0], [197.027603, 21.0], [211.056503, 15.0], [225.058502, 20.0], [295.245514, 54.0], [296.247101, 35.0], [313.247986, 27.0], [314.260712, 18.0], [325.183014, 999.0], [325.256012, 13.0], [325.271301, 81.0], [326.183197, 212.0], [326.212189, 13.0], [327.158112, 21.0], [327.173096, 38.0], [327.188202, 90.0], [329.268585, 12.0], [331.270905, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Debromohymenialdisine (delta mass: 234.0983 Da; putative annotation: N/A; putative formula: C8H10N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S3_W1:scan:909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331409", "EXTRACTSCAN": "9870", "SCANS": "9870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0390000000-95c80df2707e8c9bd65c"}, "peaks": [[66.034798, 11.0], [67.030502, 33.0], [87.0056, 12.0], [96.008797, 13.0], [121.025803, 73.0], [125.035301, 30.0], [150.057999, 49.0], [153.066803, 304.0], [156.100601, 116.0], [165.067505, 68.0], [166.032593, 34.0], [166.054306, 34.0], [168.039093, 17.0], [171.027802, 17.0], [184.042007, 144.0], [185.039398, 18.0], [189.047897, 91.0], [196.072693, 93.0], [200.096802, 207.0], [201.068802, 56.0], [226.067505, 80.0], [227.057999, 40.0], [228.035599, 180.0], [233.102997, 635.0], [235.005905, 81.0], [244.025406, 197.0], [244.076508, 999.0], [244.125198, 104.0], [301.091187, 46.0], [309.183807, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 100.0231 Da; putative annotation: N/A; putative formula: C2H4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:1625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331410", "EXTRACTSCAN": "9871", "SCANS": "9871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-807882889c8575079937"}, "peaks": [[81.036499, 14.0], [93.033897, 22.0], [97.0298, 15.0], [99.006599, 22.0], [107.011101, 16.0], [107.048401, 16.0], [108.018501, 11.0], [109.022301, 16.0], [109.031502, 30.0], [109.071098, 10.0], [113.023102, 16.0], [119.051598, 14.0], [121.064003, 12.0], [122.037399, 26.0], [125.0327, 11.0], [135.037506, 15.0], [135.047394, 14.0], [137.057999, 66.0], [139.042206, 18.0], [145.095398, 14.0], [147.0448, 18.0], [148.013, 17.0], [149.057007, 14.0], [151.035706, 19.0], [160.053299, 12.0], [163.040802, 27.0], [165.055603, 21.0], [175.039093, 33.0], [175.078201, 31.0], [177.050201, 13.0], [185.063507, 18.0], [187.035202, 21.0], [187.042007, 13.0], [187.079407, 19.0], [189.055695, 27.0], [193.049606, 999.0], [193.085495, 13.0], [201.051895, 17.0], [203.069702, 51.0], [213.056702, 23.0], [229.049896, 18.0], [231.067795, 35.0], [247.063202, 18.0], [249.084793, 44.0], [275.063995, 13.0], [293.067688, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 86.0587 Da; putative annotation: N/A; putative formula: C2H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:4415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331411", "EXTRACTSCAN": "9872", "SCANS": "9872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1900000000-7d4fc41b36d857a69959"}, "peaks": [[78.955704, 220.0], [114.0252, 176.0], [134.037399, 999.0], [149.061401, 101.0], [160.015198, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 629.6147 Da; putative annotation: N/A; putative formula: C42H79NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "808.671000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:13011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331412", "EXTRACTSCAN": "9873", "SCANS": "9873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9531000000-75a64e18e3f77b9aca32"}, "peaks": [[50.107601, 82.0], [59.013599, 999.0], [70.802498, 84.0], [71.013496, 318.0], [78.959, 122.0], [85.029503, 103.0], [89.0242, 506.0], [94.023399, 89.0], [101.0242, 366.0], [113.024498, 179.0], [114.777802, 89.0], [119.035301, 209.0], [127.088303, 87.0], [132.491394, 92.0], [168.042801, 89.0], [178.285797, 271.0], [249.939804, 89.0], [255.233795, 351.0], [266.44281, 105.0], [281.249207, 176.0], [283.265686, 122.0], [319.229492, 118.0], [365.340515, 93.0], [390.375793, 294.0], [462.080414, 86.0], [494.394196, 92.0], [527.609314, 89.0], [527.702087, 99.0], [646.615601, 200.0], [700.115417, 91.0], [703.183228, 91.0], [807.073181, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 209.7739 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331413", "EXTRACTSCAN": "9874", "SCANS": "9874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5l-6469000000-39ed09bf67c5578b2f7d"}, "peaks": [[59.012402, 999.0], [61.9869, 23.0], [65.9021, 77.0], [71.012299, 75.0], [87.007401, 21.0], [89.022903, 203.0], [89.025703, 10.0], [101.023003, 74.0], [113.0233, 70.0], [119.033501, 91.0], [125.095703, 26.0], [131.033493, 22.0], [143.033905, 48.0], [157.122696, 28.0], [161.0448, 62.0], [164.034302, 11.0], [171.1017, 34.0], [179.055603, 269.0], [180.058899, 42.0], [194.076096, 62.0], [195.083603, 44.0], [229.195404, 12.0], [255.231796, 21.0], [279.231995, 198.0], [280.237213, 124.0], [281.247894, 523.0], [283.241791, 64.0], [283.265411, 61.0], [284.246704, 10.0], [284.26709, 347.0], [285.272095, 34.0], [327.231812, 74.0], [328.236908, 54.0], [328.287292, 30.0], [329.248596, 10.0], [341.108002, 702.0], [342.111115, 283.0], [343.112793, 31.0], [388.155304, 125.0], [388.252899, 111.0], [388.308685, 18.0], [389.155609, 66.0], [389.181091, 137.0], [389.272186, 30.0], [389.304993, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 419.3858 Da; putative annotation: N/A; putative formula: C22H45N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC24_MSMS_150_650:scan:2914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331414", "EXTRACTSCAN": "9875", "SCANS": "9875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9300500000-78045b87fabe7cccd53b"}, "peaks": [[55.018002, 186.0], [57.033699, 77.0], [59.0131, 338.0], [60.327801, 15.0], [68.995102, 17.0], [71.013199, 363.0], [72.992302, 40.0], [74.164101, 16.0], [75.008202, 272.0], [78.445999, 18.0], [78.958397, 26.0], [81.9552, 18.0], [85.028999, 545.0], [85.741096, 17.0], [86.032303, 18.0], [87.008301, 188.0], [89.024101, 108.0], [93.916298, 29.0], [93.922699, 15.0], [95.013702, 140.0], [95.050102, 19.0], [99.008598, 265.0], [101.180901, 17.0], [102.956299, 31.0], [103.003899, 22.0], [108.4104, 16.0], [112.985603, 98.0], [113.024498, 506.0], [114.027802, 25.0], [115.003899, 80.0], [117.0196, 129.0], [129.019302, 26.0], [294.918793, 24.0], [344.896515, 112.0], [417.37439, 999.0], [418.377808, 447.0], [419.381714, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 420.1201 Da; putative annotation: N/A; putative formula: C16H24N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ar.el._1-F,7_01_16852:scan:1027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331415", "EXTRACTSCAN": "9876", "SCANS": "9876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0129000000-688038d9488de86a1448"}, "peaks": [[93.034203, 16.0], [111.049896, 12.0], [137.022293, 286.0], [138.024902, 41.0], [155.0327, 49.0], [179.034805, 29.0], [249.0793, 10.0], [266.061615, 12.0], [267.063385, 92.0], [280.075806, 11.0], [282.0867, 254.0], [283.09201, 76.0], [284.093811, 11.0], [290.10321, 11.0], [293.07901, 16.0], [297.110107, 489.0], [298.113495, 83.0], [299.069305, 15.0], [307.056213, 31.0], [308.066711, 188.0], [309.072113, 42.0], [310.070312, 11.0], [311.052399, 28.0], [317.089813, 35.0], [323.087585, 180.0], [324.099091, 32.0], [325.959198, 10.0], [326.0755, 237.0], [327.077789, 42.0], [335.094604, 195.0], [336.097107, 51.0], [341.101105, 832.0], [342.103394, 180.0], [343.103607, 22.0], [352.052887, 77.0], [353.095703, 17.0], [367.078888, 999.0], [368.081696, 266.0], [369.087402, 63.0], [377.108093, 18.0], [385.090698, 47.0], [386.100189, 10.0], [395.113312, 48.0], [396.117004, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 626.4768 Da; putative annotation: N/A; putative formula: C37H70O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.533000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331416", "EXTRACTSCAN": "9877", "SCANS": "9877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-6960000000-7b1621b67b4d1ccf3570"}, "peaks": [[59.012699, 504.0], [71.012901, 564.0], [73.028702, 106.0], [85.028603, 200.0], [87.007599, 152.0], [89.0233, 562.0], [95.471703, 75.0], [101.023598, 576.0], [113.023399, 376.0], [116.609299, 76.0], [119.034203, 211.0], [127.038498, 110.0], [131.034195, 270.0], [143.033707, 119.0], [145.050095, 100.0], [161.044601, 527.0], [179.055496, 461.0], [221.066406, 757.0], [225.185898, 999.0], [226.188797, 178.0], [262.908386, 76.0], [263.079407, 127.0], [303.288086, 200.0], [551.308716, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Quinolinediol (delta mass: 53.1083 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331417", "EXTRACTSCAN": "9878", "SCANS": "9878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-05ef525cf89a4d6b1704"}, "peaks": [[41.002499, 79.0], [41.998402, 40.0], [57.032101, 79.0], [59.011398, 119.0], [61.986698, 40.0], [68.992401, 79.0], [71.012497, 40.0], [77.037804, 79.0], [78.909203, 34.0], [81.029404, 79.0], [89.040298, 79.0], [93.029297, 40.0], [95.010696, 40.0], [96.9562, 158.0], [99.040298, 40.0], [102.030403, 40.0], [104.049103, 119.0], [107.065399, 40.0], [109.022903, 40.0], [111.043999, 79.0], [112.0429, 40.0], [113.009003, 40.0], [114.043701, 40.0], [121.0289, 40.0], [122.014297, 40.0], [123.081497, 79.0], [129.085693, 330.0], [131.031494, 198.0], [132.048599, 79.0], [133.027496, 79.0], [135.046707, 40.0], [137.007095, 34.0], [139.989105, 40.0], [141.122101, 79.0], [141.984894, 40.0], [149.057495, 40.0], [151.007904, 40.0], [153.009201, 40.0], [153.998199, 40.0], [158.014404, 40.0], [159.033707, 119.0], [159.546295, 40.0], [160.034805, 999.0], [167.061996, 40.0], [168.969299, 40.0], [169.122803, 40.0], [184.995804, 40.0], [197.995102, 40.0], [213.044998, 79.0], [213.155807, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 90.0681 Da; putative annotation: N/A; putative formula: H6N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run187:scan:1260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331418", "EXTRACTSCAN": "9879", "SCANS": "9879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-8920000000-eb700a696d14602ef382"}, "peaks": [[53.434601, 30.0], [55.0182, 44.0], [58.0056, 33.0], [59.013199, 176.0], [71.013397, 932.0], [73.029099, 294.0], [83.013496, 110.0], [83.910103, 33.0], [85.029297, 367.0], [89.024101, 245.0], [95.013802, 50.0], [96.960297, 46.0], [97.029404, 49.0], [99.008698, 137.0], [101.024498, 999.0], [104.320602, 32.0], [108.839798, 31.0], [113.024399, 520.0], [119.0354, 62.0], [135.864105, 32.0], [159.030106, 139.0], [161.0457, 878.0], [163.091995, 38.0], [201.927597, 42.0], [248.048996, 48.0], [251.059204, 79.0], [251.1138, 698.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 12,13-Dihydroxy-9Z-octadecenoic acid (delta mass: 74.0358 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:16555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331419", "EXTRACTSCAN": "9880", "SCANS": "9880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1936000000-169891e7186933f88227"}, "peaks": [[89.025902, 12.0], [99.081802, 177.0], [129.091202, 216.0], [183.139099, 999.0], [195.135101, 86.0], [201.110596, 52.0], [277.220612, 153.0], [295.227386, 253.0], [313.235687, 770.0], [313.259613, 109.0], [314.235291, 44.0], [314.262787, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 56.0305 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331420", "EXTRACTSCAN": "9881", "SCANS": "9881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-1ecc0f25e72b110f7408"}, "peaks": [[55.020802, 240.0], [55.0336, 145.0], [56.026501, 38.0], [57.001999, 30.0], [57.0369, 62.0], [57.049099, 11.0], [59.016499, 999.0], [59.033901, 24.0], [59.040401, 37.0], [59.074402, 11.0], [60.022301, 81.0], [60.046398, 17.0], [69.0336, 12.0], [71.015404, 374.0], [72.019096, 24.0], [73.030602, 178.0], [80.025803, 16.0], [83.012398, 42.0], [83.019699, 39.0], [84.023102, 26.0], [85.030197, 248.0], [85.064796, 13.0], [86.003304, 43.0], [87.006699, 54.0], [87.0466, 10.0], [89.022598, 37.0], [89.063698, 14.0], [92.023399, 62.0], [92.042297, 28.0], [95.015602, 52.0], [99.0103, 75.0], [101.023102, 151.0], [108.021202, 89.0], [113.021202, 80.0], [135.031601, 406.0], [147.050095, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 208.0591 Da; putative annotation: N/A; putative formula: C8H16O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331421", "EXTRACTSCAN": "9882", "SCANS": "9882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-60cd31348cbce3d816d8"}, "peaks": [[118.026703, 13.0], [120.046501, 54.0], [132.0448, 29.0], [144.046204, 89.0], [147.034195, 143.0], [160.038696, 126.0], [162.055405, 999.0], [163.055893, 63.0], [188.035004, 137.0], [206.043594, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (12Z)-9,10,11-Trihydroxyoctadec-12-enoic acid (delta mass: 35.92 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:14096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331422", "EXTRACTSCAN": "9883", "SCANS": "9883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0129000000-78252d166db0298d0e8b"}, "peaks": [[139.115295, 30.0], [171.099106, 104.0], [199.089996, 36.0], [201.105194, 56.0], [201.122894, 48.0], [293.201691, 160.0], [297.157715, 29.0], [311.2229, 85.0], [319.186615, 96.0], [329.207703, 31.0], [329.234009, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 162.0257 Da; putative annotation: N/A; putative formula: C8H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.LWS2_neg:scan:2496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331423", "EXTRACTSCAN": "9884", "SCANS": "9884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-b3936f93ea27535b1cca"}, "peaks": [[95.012802, 45.0], [119.050003, 66.0], [122.001198, 28.0], [122.036797, 29.0], [123.007599, 212.0], [124.010902, 32.0], [137.023697, 52.0], [138.031998, 261.0], [139.033707, 31.0], [153.055893, 139.0], [163.035706, 31.0], [166.997604, 61.0], [173.045898, 32.0], [182.021393, 202.0], [197.045593, 999.0], [198.048599, 130.0], [215.141006, 23.0], [225.113495, 23.0], [311.015106, 35.0], [358.1633, 24.0], [358.1987, 30.0], [359.097809, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 164.0467 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331424", "EXTRACTSCAN": "9885", "SCANS": "9885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yj-3900000000-361611c9274e6909a8d9"}, "peaks": [[53.448299, 87.0], [59.012501, 537.0], [71.012299, 697.0], [83.0121, 96.0], [84.205101, 97.0], [85.028, 192.0], [89.023102, 824.0], [91.796799, 106.0], [91.801697, 196.0], [101.022903, 575.0], [102.260498, 100.0], [113.022903, 544.0], [116.927101, 393.0], [119.0336, 234.0], [121.027199, 138.0], [121.676903, 104.0], [123.0438, 999.0], [124.336098, 105.0], [125.022903, 135.0], [131.0336, 110.0], [135.044205, 271.0], [139.038803, 290.0], [149.023407, 936.0], [161.023193, 232.0], [167.033295, 723.0], [179.034393, 166.0], [179.054901, 210.0], [181.049606, 904.0], [181.842896, 125.0], [193.049896, 227.0], [197.044693, 209.0], [209.044907, 232.0], [221.065704, 273.0], [343.100098, 108.0], [423.122711, 114.0], [599.988586, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU059352 Octyl gallate|octyl 3,4,5-trihydroxybenzoate (delta mass: 135.9748 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:5175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331425", "EXTRACTSCAN": "9886", "SCANS": "9886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2792000000-3ce35528f8810be7d1f6"}, "peaks": [[50.355999, 31.0], [58.138, 35.0], [58.341599, 34.0], [60.7104, 31.0], [64.430702, 30.0], [69.297897, 32.0], [74.670197, 36.0], [79.476097, 40.0], [83.078598, 31.0], [86.837799, 40.0], [110.437302, 39.0], [111.008598, 38.0], [116.323502, 34.0], [125.024399, 180.0], [129.8909, 35.0], [131.365204, 34.0], [135.908493, 32.0], [139.003693, 64.0], [139.863907, 32.0], [140.0112, 78.0], [147.574005, 35.0], [149.145996, 32.0], [151.865707, 35.0], [168.006104, 106.0], [169.014206, 314.0], [174.632004, 39.0], [206.982605, 34.0], [207.133606, 255.0], [225.902496, 38.0], [281.139191, 999.0], [301.587189, 58.0], [321.119507, 287.0], [367.669189, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 224.0702 Da; putative annotation: N/A; putative formula: C4H14N6OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331426", "EXTRACTSCAN": "9887", "SCANS": "9887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-3930100000-749cc63f0f69ab5c0e4e"}, "peaks": [[57.035, 52.0], [59.014099, 193.0], [71.014198, 170.0], [73.030197, 27.0], [75.009003, 243.0], [85.0298, 142.0], [87.008904, 93.0], [89.024803, 156.0], [97.030296, 18.0], [99.009201, 139.0], [101.024597, 75.0], [113.025299, 47.0], [119.035797, 47.0], [123.045502, 72.0], [129.019806, 203.0], [147.046494, 18.0], [149.024399, 59.0], [159.030594, 59.0], [159.118698, 25.0], [164.048599, 232.0], [172.9552, 26.0], [177.020798, 27.0], [177.041199, 999.0], [177.061493, 24.0], [179.072495, 59.0], [193.051498, 17.0], [195.052002, 766.0], [195.103195, 402.0], [195.1259, 27.0], [203.109695, 24.0], [205.052505, 60.0], [206.060593, 28.0], [215.033707, 45.0], [221.082993, 88.0], [221.119293, 115.0], [223.033997, 23.0], [223.062103, 694.0], [223.090302, 30.0], [229.0504, 23.0], [238.090103, 23.0], [239.093002, 32.0], [239.122192, 30.0], [265.072296, 65.0], [281.096191, 38.0], [325.093597, 29.0], [333.060089, 76.0], [357.153503, 29.0], [401.005402, 25.0], [401.105011, 167.0], [401.145996, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 486.1592 Da; putative annotation: N/A; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331427", "EXTRACTSCAN": "9888", "SCANS": "9888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9303000000-275cb3c830a1c55f3e9c"}, "peaks": [[50.1408, 51.0], [57.033401, 68.0], [59.012501, 537.0], [69.032997, 47.0], [71.012497, 765.0], [71.063202, 106.0], [73.028099, 183.0], [78.957703, 251.0], [83.012199, 75.0], [85.028099, 478.0], [87.007401, 484.0], [89.023003, 178.0], [95.012299, 82.0], [96.968498, 129.0], [97.028198, 115.0], [97.371902, 43.0], [101.022797, 250.0], [113.022903, 285.0], [119.033302, 65.0], [125.035004, 63.0], [133.377594, 49.0], [146.167007, 55.0], [161.044098, 302.0], [179.054993, 160.0], [221.065399, 130.0], [281.084595, 58.0], [323.030792, 55.0], [323.097992, 999.0], [341.109314, 115.0], [343.819, 61.0], [383.119995, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 196.0372 Da; putative annotation: N/A; putative formula: C9H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run237:scan:1198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331428", "EXTRACTSCAN": "9889", "SCANS": "9889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-1900000000-e786cdc1b365bb8f1db4"}, "peaks": [[71.013802, 259.0], [73.029404, 94.0], [83.013802, 41.0], [85.029503, 166.0], [89.024399, 20.0], [91.018799, 12.0], [93.034599, 26.0], [95.013802, 37.0], [97.029701, 14.0], [99.008797, 44.0], [101.024399, 176.0], [106.042397, 98.0], [107.050301, 999.0], [107.054802, 29.0], [107.056702, 24.0], [109.029602, 17.0], [113.024498, 161.0], [121.029602, 29.0], [123.045197, 65.0], [125.024498, 29.0], [131.050507, 11.0], [135.045303, 37.0], [137.024506, 42.0], [143.035095, 33.0], [149.061005, 18.0], [149.996002, 13.0], [151.0401, 959.0], [151.047104, 21.0], [151.050507, 14.0], [152.011993, 12.0], [152.048203, 13.0], [153.019501, 32.0], [159.029907, 60.0], [161.045593, 439.0], [161.061203, 14.0], [173.494797, 25.0], [173.504395, 31.0], [177.990799, 36.0], [178.998306, 15.0], [179.035095, 15.0], [182.022095, 23.0], [189.055603, 24.0], [191.061401, 15.0], [197.045593, 63.0], [202.078796, 223.0], [202.095901, 48.0], [202.100494, 31.0], [207.051407, 13.0], [291.109192, 20.0], [313.092712, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Centrolobol (delta mass: 81.9531 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_64NEG:scan:5201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331429", "EXTRACTSCAN": "9890", "SCANS": "9890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-2049000000-c54e3295870f8eda88a8"}, "peaks": [[50.655399, 19.0], [56.381699, 21.0], [58.215401, 20.0], [59.4347, 15.0], [78.869598, 16.0], [79.957298, 56.0], [80.965302, 19.0], [81.9534, 106.0], [81.9617, 23.0], [82.332901, 19.0], [82.961098, 34.0], [83.401001, 17.0], [96.960098, 25.0], [121.066101, 39.0], [177.092896, 21.0], [185.179306, 23.0], [191.108795, 28.0], [221.099304, 18.0], [299.166809, 628.0], [301.172913, 322.0], [345.757996, 20.0], [381.122406, 999.0], [381.192993, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 446.3392 Da; putative annotation: N/A; putative formula: C28H46O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098486_n:scan:2126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331430", "EXTRACTSCAN": "9891", "SCANS": "9891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070b-9712401000-df56669f52a55c3c896b"}, "peaks": [[52.519001, 120.0], [52.741402, 113.0], [59.012299, 587.0], [71.012299, 592.0], [72.991699, 185.0], [76.9011, 140.0], [79.898201, 170.0], [89.022903, 481.0], [100.185303, 134.0], [101.023598, 215.0], [101.890503, 146.0], [102.7267, 145.0], [108.171097, 149.0], [113.022697, 199.0], [119.0326, 142.0], [120.304298, 143.0], [121.028603, 268.0], [125.095802, 197.0], [187.096603, 254.0], [240.774506, 168.0], [248.125702, 161.0], [313.238708, 748.0], [427.320892, 241.0], [445.333313, 999.0], [578.659729, 199.0], [613.266296, 185.0], [625.399414, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 336.2665 Da; putative annotation: N/A; putative formula: C21H36O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098424_n:scan:2004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331431", "EXTRACTSCAN": "9892", "SCANS": "9892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9803000000-b1693c3cd5e49f9e549c"}, "peaks": [[52.779202, 10.0], [57.033001, 41.0], [59.009602, 19.0], [59.012402, 280.0], [71.012497, 108.0], [72.9916, 22.0], [73.027702, 25.0], [75.007301, 167.0], [78.957397, 31.0], [83.012299, 15.0], [85.022797, 23.0], [85.028, 439.0], [87.007301, 77.0], [89.023003, 50.0], [95.012497, 155.0], [97.065002, 17.0], [99.001297, 21.0], [99.007301, 212.0], [103.002403, 74.0], [113.023003, 999.0], [115.002403, 42.0], [116.387398, 11.0], [117.017998, 105.0], [121.028198, 70.0], [125.095901, 33.0], [126.9039, 27.0], [129.017899, 75.0], [139.866196, 11.0], [140.639801, 13.0], [155.1064, 14.0], [157.013596, 35.0], [161.947998, 12.0], [171.101501, 21.0], [174.955002, 22.0], [175.023895, 137.0], [201.112305, 22.0], [247.187103, 13.0], [255.056396, 31.0], [283.264404, 17.0], [320.235687, 278.0], [323.16861, 22.0], [335.259491, 250.0], [397.190796, 23.0], [511.285889, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 162.0531 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098375_n:scan:115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331432", "EXTRACTSCAN": "9893", "SCANS": "9893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9610000000-97d82641e7fd05b7af84"}, "peaks": [[54.365002, 37.0], [57.974098, 89.0], [59.012299, 381.0], [61.084999, 48.0], [61.986698, 223.0], [71.012299, 334.0], [72.991699, 58.0], [73.0756, 52.0], [73.502602, 46.0], [75.007004, 96.0], [78.957497, 106.0], [83.950401, 43.0], [85.027702, 98.0], [87.007202, 90.0], [89.022903, 527.0], [92.920898, 71.0], [92.926498, 999.0], [94.923599, 520.0], [96.958603, 136.0], [96.9683, 88.0], [97.028099, 65.0], [100.8498, 44.0], [101.023003, 380.0], [104.850601, 56.0], [105.017998, 50.0], [113.023201, 285.0], [119.033699, 141.0], [119.945602, 254.0], [125.023003, 99.0], [129.017899, 61.0], [131.033493, 73.0], [143.0336, 103.0], [145.013397, 58.0], [154.896805, 64.0], [161.044495, 192.0], [165.917404, 55.0], [167.020599, 162.0], [168.671997, 46.0], [176.899399, 130.0], [179.055099, 465.0], [191.083496, 58.0], [205.072205, 52.0], [221.066101, 189.0], [234.861603, 113.0], [236.8591, 62.0], [260.881897, 185.0], [276.852112, 95.0], [292.820007, 81.0], [383.123688, 115.0], [503.161499, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 84.0214 Da; putative annotation: Succinic semialdehyde; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN12a:scan:6809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331433", "EXTRACTSCAN": "9894", "SCANS": "9894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9400000000-8901382e9b21bdc11120"}, "peaks": [[57.032902, 11.0], [58.004398, 25.0], [59.012299, 793.0], [59.016602, 13.0], [69.032997, 12.0], [71.012199, 999.0], [72.991302, 44.0], [73.023598, 20.0], [73.027802, 545.0], [75.007004, 18.0], [81.032501, 11.0], [83.012199, 254.0], [85.027802, 78.0], [87.007103, 52.0], [89.022797, 221.0], [89.028, 17.0], [92.191101, 49.0], [95.012199, 19.0], [96.958504, 39.0], [97.028099, 12.0], [99.007004, 33.0], [99.043602, 14.0], [101.022797, 739.0], [111.007202, 15.0], [113.022797, 257.0], [119.033401, 96.0], [125.022903, 32.0], [131.033401, 52.0], [143.033707, 43.0], [149.044403, 13.0], [155.033401, 22.0], [161.044296, 61.0], [185.035995, 11.0], [193.122406, 156.0], [211.132904, 20.0], [290.294312, 10.0], [304.503815, 11.0], [321.090302, 13.0], [355.176208, 44.0], [373.186615, 95.0], [415.198792, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 340.1001 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331434", "EXTRACTSCAN": "9895", "SCANS": "9895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ic-4900000000-35850aa029436c5d864e"}, "peaks": [[52.247501, 101.0], [54.6161, 105.0], [55.832901, 122.0], [59.013599, 350.0], [71.013603, 304.0], [72.203499, 132.0], [72.9674, 117.0], [73.029198, 243.0], [87.008598, 355.0], [89.0243, 640.0], [97.029099, 169.0], [99.008598, 384.0], [101.0242, 609.0], [113.024399, 386.0], [115.040398, 145.0], [119.035103, 203.0], [129.019699, 242.0], [131.034698, 196.0], [134.509506, 138.0], [141.019501, 589.0], [143.034897, 354.0], [146.673096, 121.0], [154.076202, 150.0], [159.029007, 803.0], [161.045197, 999.0], [179.055801, 888.0], [339.093903, 230.0], [403.306702, 145.0], [479.910492, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 43.9945 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:3521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331435", "EXTRACTSCAN": "9896", "SCANS": "9896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7900000000-9912bc0776a3585e8236"}, "peaks": [[55.018101, 59.0], [55.018501, 77.0], [55.018902, 59.0], [59.013599, 71.0], [71.012001, 133.0], [71.012604, 362.0], [71.0131, 611.0], [71.013702, 780.0], [71.014297, 595.0], [71.014801, 342.0], [71.015404, 100.0], [72.992699, 61.0], [73.028397, 83.0], [73.0289, 132.0], [73.029503, 147.0], [73.030098, 101.0], [83.013702, 78.0], [83.014397, 71.0], [85.028, 122.0], [85.028801, 218.0], [85.029503, 299.0], [85.030296, 247.0], [85.030998, 147.0], [87.008598, 69.0], [87.009399, 61.0], [99.008698, 68.0], [99.009598, 66.0], [101.022202, 113.0], [101.023201, 229.0], [101.024101, 353.0], [101.025101, 351.0], [101.0261, 225.0], [101.027, 107.0], [113.022301, 93.0], [113.023399, 171.0], [113.024597, 238.0], [113.025703, 201.0], [113.026901, 120.0], [159.028793, 82.0], [159.030701, 97.0], [159.032593, 70.0], [161.038803, 69.0], [161.040695, 261.0], [161.042603, 584.0], [161.044601, 933.0], [161.046494, 999.0], [161.048401, 672.0], [161.0504, 347.0], [161.052307, 104.0], [205.071503, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 80.9683 Da; putative annotation: N/A; putative formula: C3H-1NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El15644_21:scan:867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331436", "EXTRACTSCAN": "9897", "SCANS": "9897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-496ed80a43823760081a"}, "peaks": [[79.956299, 26.0], [96.959, 68.0], [134.036301, 103.0], [135.039505, 17.0], [137.023193, 14.0], [149.059692, 128.0], [150.063095, 30.0], [178.026199, 197.0], [179.029495, 48.0], [193.006195, 13.0], [193.049698, 999.0], [194.053101, 299.0], [195.055206, 19.0], [273.006897, 92.0], [274.010315, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 530.3252 Da; putative annotation: N/A; putative formula: C32H50O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.434000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331437", "EXTRACTSCAN": "9898", "SCANS": "9898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hb9-3952010000-3a2348ce1b00a0ddba88"}, "peaks": [[63.3437, 98.0], [65.947701, 101.0], [71.012497, 282.0], [72.537903, 103.0], [83.563499, 114.0], [89.023003, 420.0], [101.023102, 433.0], [103.6717, 111.0], [113.0233, 322.0], [119.0336, 250.0], [131.033905, 189.0], [143.033707, 158.0], [161.044495, 393.0], [168.994202, 115.0], [179.055206, 972.0], [208.160706, 115.0], [221.066299, 999.0], [263.077606, 675.0], [323.0979, 411.0], [341.108887, 382.0], [383.358795, 116.0], [501.323792, 358.0], [567.978882, 132.0], [705.405579, 115.0], [747.398926, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 231.1103 Da; putative annotation: N/A; putative formula: C10H17NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:10156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331438", "EXTRACTSCAN": "9899", "SCANS": "9899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9720200000-9bef6489aaeeeccc18a4"}, "peaks": [[42.7286, 26.0], [44.998402, 26.0], [55.019199, 48.0], [59.013901, 999.0], [60.852299, 28.0], [61.082699, 25.0], [71.014099, 309.0], [73.029701, 60.0], [85.0298, 102.0], [89.024498, 510.0], [89.033096, 41.0], [95.014603, 127.0], [100.040497, 78.0], [101.024399, 450.0], [101.034599, 38.0], [112.040398, 276.0], [113.024498, 227.0], [119.034897, 200.0], [128.035706, 78.0], [136.040604, 266.0], [154.051605, 37.0], [161.045807, 175.0], [179.057495, 78.0], [182.081894, 134.0], [202.074707, 35.0], [223.269608, 33.0], [248.114502, 458.0], [410.167114, 602.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00180 PE 38:4 (delta mass: 67.9804 Da; putative annotation: N/A; putative formula: C3HP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "834.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_30.75:scan:2296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331439", "EXTRACTSCAN": "9900", "SCANS": "9900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0026000920-2ae8effd76974e63681b"}, "peaks": [[255.232101, 219.0], [281.247986, 22.0], [283.261505, 16.0], [287.275208, 20.0], [303.230713, 26.0], [305.246704, 27.0], [331.262604, 640.0], [434.263885, 12.0], [452.274292, 54.0], [744.544373, 12.0], [766.531006, 999.0], [834.523193, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 702.2225 Da; putative annotation: N/A; putative formula: C51H31N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331440", "EXTRACTSCAN": "9901", "SCANS": "9901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06sr-5921000100-6e35be06eb3fbea7815c"}, "peaks": [[59.012901, 458.0], [71.012703, 424.0], [73.028603, 238.0], [85.028297, 325.0], [89.0233, 672.0], [97.631203, 192.0], [97.855301, 213.0], [101.0233, 651.0], [113.023201, 889.0], [114.819504, 233.0], [128.034103, 623.0], [131.033997, 999.0], [131.070496, 709.0], [149.044098, 241.0], [201.737701, 238.0], [248.188904, 232.0], [249.652893, 248.0], [263.077515, 308.0], [282.105286, 254.0], [306.184814, 405.0], [306.219086, 306.0], [716.120422, 251.0], [725.160278, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 474.1607 Da; putative annotation: N/A; putative formula: C19H30N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331441", "EXTRACTSCAN": "9902", "SCANS": "9902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-6921000000-05bbc539937558d9a5b5"}, "peaks": [[59.012901, 576.0], [60.5662, 102.0], [71.012901, 509.0], [73.028397, 133.0], [85.028603, 109.0], [86.715401, 109.0], [89.023399, 999.0], [96.1054, 95.0], [101.0233, 660.0], [113.023598, 563.0], [119.033699, 289.0], [131.033997, 271.0], [143.034103, 245.0], [149.044601, 317.0], [161.044907, 503.0], [162.760101, 100.0], [179.055099, 478.0], [205.722504, 105.0], [220.433197, 318.0], [221.065201, 359.0], [306.213898, 155.0], [317.682892, 105.0], [339.091797, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 98.083 Da; putative annotation: N/A; putative formula: C5H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:21_ALA_ester_V70_F3_phosphite:scan:931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331442", "EXTRACTSCAN": "9903", "SCANS": "9903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7790000000-807fe6ff6d979208aa41"}, "peaks": [[52.9758, 70.0], [53.342899, 66.0], [54.540798, 70.0], [62.963902, 144.0], [68.297401, 77.0], [78.9589, 208.0], [80.974602, 107.0], [84.129303, 68.0], [85.225502, 72.0], [91.8461, 75.0], [94.712196, 67.0], [110.984901, 100.0], [132.061295, 76.0], [139.491394, 71.0], [171.1026, 78.0], [191.088898, 76.0], [193.084702, 436.0], [195.102905, 174.0], [214.750397, 75.0], [239.090195, 999.0], [277.365387, 93.0], [337.165588, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 504.0856 Da; putative annotation: N/A; putative formula: C31H20O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331443", "EXTRACTSCAN": "9904", "SCANS": "9904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9710000000-f9ca2f50abc55fdae730"}, "peaks": [[55.019001, 56.0], [57.034599, 48.0], [58.0061, 56.0], [59.013901, 779.0], [59.017502, 11.0], [69.034599, 83.0], [71.014, 999.0], [71.0187, 11.0], [71.025597, 11.0], [72.993202, 78.0], [73.024902, 19.0], [73.029602, 419.0], [75.008797, 14.0], [81.034798, 30.0], [83.014, 181.0], [85.029602, 206.0], [87.008904, 101.0], [89.024597, 406.0], [89.030998, 18.0], [95.014, 98.0], [97.029602, 352.0], [99.009102, 25.0], [99.045197, 15.0], [101.018402, 12.0], [101.024597, 810.0], [113.024498, 278.0], [115.0401, 74.0], [119.035103, 169.0], [119.044403, 10.0], [125.024498, 47.0], [131.034897, 66.0], [133.051193, 16.0], [143.035095, 216.0], [143.048096, 12.0], [149.045807, 33.0], [161.013596, 12.0], [161.045593, 965.0], [179.050705, 469.0], [179.069107, 14.0], [214.569107, 10.0], [221.046097, 394.0], [247.6875, 11.0], [263.039001, 72.0], [281.046295, 12.0], [344.009399, 11.0], [390.337891, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-METHYLTYRAMINE (delta mass: 79.9319 Da; putative annotation: N/A; putative formula: HO-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331444", "EXTRACTSCAN": "9905", "SCANS": "9905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-3960000000-bfa5bd9f2936551b2420"}, "peaks": [[79.957497, 475.0], [79.968597, 12.0], [80.965202, 41.0], [106.042503, 194.0], [108.021896, 153.0], [138.032303, 65.0], [150.0784, 16.0], [150.092499, 939.0], [158.082504, 23.0], [230.024094, 999.0], [230.0784, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 388.127 Da; putative annotation: N/A; putative formula: C19H20N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:4902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331445", "EXTRACTSCAN": "9906", "SCANS": "9906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1916000000-5eefaf2612661773f5c3"}, "peaks": [[59.012199, 17.0], [71.013199, 17.0], [73.0299, 33.0], [81.0261, 14.0], [83.014099, 14.0], [85.028801, 14.0], [87.010002, 14.0], [89.024696, 33.0], [97.029701, 50.0], [101.022301, 67.0], [102.921097, 14.0], [107.036201, 14.0], [113.026703, 17.0], [119.033096, 14.0], [125.018898, 14.0], [133.041397, 14.0], [143.035995, 67.0], [160.546005, 14.0], [161.043198, 999.0], [161.548294, 14.0], [161.698395, 14.0], [161.873596, 14.0], [165.529099, 14.0], [179.051697, 343.0], [181.991699, 14.0], [189.047104, 14.0], [195.182907, 14.0], [227.054092, 14.0], [263.079987, 108.0], [281.087311, 67.0], [284.362488, 14.0], [291.077606, 14.0], [305.052307, 14.0], [323.1026, 14.0], [340.047394, 17.0], [341.108185, 728.0], [341.528809, 14.0], [369.060303, 14.0], [387.119293, 320.0], [396.653412, 14.0], [399.20459, 14.0], [433.207306, 14.0], [489.070587, 14.0], [623.214783, 14.0], [683.222778, 17.0], [686.24939, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 180.0639 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_1_T10_NEG:scan:3654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331446", "EXTRACTSCAN": "9907", "SCANS": "9907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-05c17fc1963e69ed64b9"}, "peaks": [[71.012299, 55.0], [71.012901, 131.0], [71.013496, 181.0], [71.014, 149.0], [71.014603, 85.0], [72.992599, 57.0], [72.993202, 59.0], [91.632202, 43.0], [101.023697, 46.0], [101.024696, 52.0], [116.0485, 126.0], [116.049698, 216.0], [116.050903, 247.0], [116.052101, 172.0], [116.053299, 90.0], [119.1418, 43.0], [123.033302, 44.0], [142.060394, 65.0], [142.061996, 293.0], [142.063599, 631.0], [142.065201, 991.0], [142.066803, 999.0], [142.068405, 648.0], [142.070007, 318.0], [142.071594, 94.0], [165.065796, 44.0], [186.048706, 70.0], [186.051102, 242.0], [186.053497, 426.0], [186.055893, 556.0], [186.058304, 435.0], [186.060806, 255.0], [186.063202, 86.0], [204.060699, 82.0], [204.063507, 155.0], [204.066193, 214.0], [204.069, 171.0], [204.071793, 99.0], [204.082794, 55.0], [204.085602, 65.0], [204.088394, 56.0], [245.964493, 45.0], [245.968201, 48.0], [290.487396, 46.0], [290.492096, 49.0], [366.108795, 83.0], [366.115509, 148.0], [366.122101, 168.0], [366.128815, 112.0], [366.135406, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 394.3618 Da; putative annotation: N/A; putative formula: C26H50S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "614.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331447", "EXTRACTSCAN": "9908", "SCANS": "9908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4910011000-bc0c557a4614b2b15dc9"}, "peaks": [[54.890202, 23.0], [55.0191, 54.0], [58.029999, 65.0], [59.014, 856.0], [61.988602, 39.0], [71.014099, 79.0], [78.984299, 20.0], [82.030098, 25.0], [83.014198, 79.0], [84.045998, 22.0], [86.025299, 23.0], [89.024696, 184.0], [97.539001, 23.0], [100.040703, 999.0], [101.024696, 417.0], [105.152199, 21.0], [112.040604, 261.0], [114.056503, 32.0], [118.261902, 26.0], [119.035301, 626.0], [128.035797, 132.0], [137.270294, 25.0], [140.112793, 27.0], [142.051605, 133.0], [142.057297, 24.0], [146.215393, 22.0], [160.062103, 43.0], [178.629898, 27.0], [178.697601, 22.0], [192.075806, 26.0], [197.191803, 38.0], [197.894699, 22.0], [202.072906, 251.0], [271.73941, 23.0], [280.264801, 37.0], [296.887787, 21.0], [342.225586, 23.0], [350.238312, 49.0], [484.857605, 25.0], [553.505676, 37.0], [554.507385, 330.0], [603.573486, 22.0], [614.33728, 25.0], [614.443176, 228.0], [614.534119, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetamidophenyl D-glucopyranosiduronic acid (delta mass: 139.0769 Da; putative annotation: N/A; putative formula: C11H9NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D148_NEG:scan:2120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331448", "EXTRACTSCAN": "9909", "SCANS": "9909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-5905000000-d65232d22dce425d7c55"}, "peaks": [[52.063801, 59.0], [56.089001, 68.0], [57.052799, 64.0], [57.131699, 58.0], [57.3908, 64.0], [58.3922, 65.0], [68.745499, 71.0], [70.307198, 62.0], [75.008003, 78.0], [75.226997, 57.0], [85.028702, 254.0], [95.0131, 179.0], [96.941597, 61.0], [103.002998, 91.0], [113.023697, 698.0], [115.478798, 67.0], [116.131599, 73.0], [118.2911, 63.0], [134.452606, 76.0], [150.055298, 327.0], [172.506104, 79.0], [174.3815, 60.0], [175.023407, 156.0], [194.8246, 77.0], [270.15799, 64.0], [326.086792, 999.0], [330.388702, 67.0], [330.410706, 68.0], [412.604889, 73.0], [418.945312, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 182.0999 Da; putative annotation: N/A; putative formula: C8H14N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097139_n:scan:1139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331449", "EXTRACTSCAN": "9910", "SCANS": "9910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0691-5904300000-0fd47dfa1cd237e7ba25"}, "peaks": [[59.012402, 999.0], [59.739899, 101.0], [60.0158, 91.0], [60.746201, 88.0], [71.012398, 691.0], [73.028, 90.0], [80.654602, 101.0], [83.670998, 100.0], [85.028, 148.0], [89.022903, 466.0], [90.915298, 110.0], [92.318604, 95.0], [101.023003, 617.0], [102.026398, 200.0], [102.676201, 101.0], [111.280098, 92.0], [113.023201, 296.0], [119.033096, 230.0], [125.563202, 93.0], [130.846893, 108.0], [131.033295, 118.0], [136.038406, 118.0], [138.030197, 149.0], [143.106796, 105.0], [149.060104, 147.0], [153.054901, 246.0], [168.042206, 281.0], [181.014206, 126.0], [181.086395, 391.0], [182.017395, 109.0], [182.089905, 299.0], [183.029205, 223.0], [183.065796, 143.0], [197.0448, 968.0], [197.073807, 105.0], [230.082306, 122.0], [239.058304, 106.0], [245.917404, 104.0], [251.059006, 104.0], [315.15979, 575.0], [316.16391, 799.0], [317.166992, 425.0], [341.087097, 309.0], [342.091095, 153.0], [343.283386, 106.0], [366.456299, 123.0], [478.215088, 848.0], [479.219391, 876.0], [495.096497, 115.0], [525.165527, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 32.0263 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_2:scan:988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331450", "EXTRACTSCAN": "9911", "SCANS": "9911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0290000000-d3ae2245689bcdd94fd4"}, "peaks": [[56.070099, 15.0], [66.004303, 12.0], [74.482399, 18.0], [89.964897, 14.0], [90.814697, 13.0], [170.084396, 25.0], [185.107895, 537.0], [202.264206, 15.0], [214.074097, 154.0], [217.098801, 19.0], [217.123703, 26.0], [222.842194, 99.0], [224.839493, 61.0], [225.894897, 28.0], [229.098206, 999.0], [244.992599, 15.0], [260.944214, 27.0], [261.124695, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 17.9848 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "126.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_11_st2a_Amb_0h_5ul_ddms2:scan:2065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331451", "EXTRACTSCAN": "9912", "SCANS": "9912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-7900000000-aa9cb03849fb2e2228a6"}, "peaks": [[54.013302, 79.0], [58.811001, 64.0], [58.997002, 72.0], [62.803699, 69.0], [64.018303, 128.0], [65.997597, 339.0], [68.013199, 185.0], [77.693298, 78.0], [78.542702, 84.0], [80.049599, 164.0], [82.0289, 154.0], [82.040199, 318.0], [83.024101, 164.0], [84.044601, 204.0], [85.003403, 73.0], [86.565804, 90.0], [103.590302, 71.0], [108.044601, 999.0], [109.038803, 117.0], [116.226501, 74.0], [123.470001, 110.0], [125.8992, 86.0], [126.018799, 484.0], [126.029999, 314.0], [126.055199, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331452", "EXTRACTSCAN": "9913", "SCANS": "9913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-dd8c7002ab78578a79ee"}, "peaks": [[133.015701, 33.0], [134.047302, 35.0], [150.042206, 372.0], [176.0578, 50.0], [202.078796, 119.0], [202.095993, 18.0], [202.1008, 14.0], [266.089508, 999.0], [266.1026, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 386.2688 Da; putative annotation: N/A; putative formula: C22H34N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_6_Col_FR_0h_5ul_ddms2:scan:3716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331453", "EXTRACTSCAN": "9914", "SCANS": "9914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9402000000-20f7be895e937bde6e28"}, "peaks": [[52.463799, 86.0], [53.177898, 83.0], [54.643799, 75.0], [57.0336, 109.0], [57.316898, 83.0], [59.012901, 999.0], [63.592098, 87.0], [63.744701, 79.0], [71.012901, 444.0], [73.723503, 82.0], [85.028503, 173.0], [87.007896, 243.0], [89.023499, 414.0], [101.023499, 409.0], [104.0056, 85.0], [113.023499, 187.0], [119.034203, 244.0], [120.014999, 102.0], [161.044998, 226.0], [170.550705, 83.0], [189.671005, 81.0], [192.1147, 79.0], [216.0186, 75.0], [221.792404, 123.0], [225.741806, 79.0], [301.970612, 99.0], [310.957397, 100.0], [337.609009, 106.0], [338.787201, 89.0], [357.265594, 340.0], [531.365723, 95.0], [556.64563, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-METHYLTYRAMINE (delta mass: 79.9566 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:1186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331454", "EXTRACTSCAN": "9915", "SCANS": "9915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-3970000000-16ea7e90bbc2aebae8a5"}, "peaks": [[75.572197, 19.0], [79.952103, 25.0], [79.957199, 398.0], [80.964996, 30.0], [87.172699, 16.0], [92.241096, 17.0], [102.832001, 18.0], [106.042297, 175.0], [108.021599, 138.0], [132.112595, 18.0], [138.031799, 67.0], [141.829803, 19.0], [150.092194, 881.0], [150.102203, 21.0], [218.027298, 47.0], [230.048904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 207.8835 Da; putative annotation: N/A; putative formula: H2O5P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096849_n:scan:93", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331455", "EXTRACTSCAN": "9916", "SCANS": "9916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-4930000000-66c9dc0bbdab676e0618"}, "peaks": [[59.009701, 21.0], [59.012402, 286.0], [71.012398, 369.0], [73.028, 161.0], [83.012398, 35.0], [85.028099, 39.0], [87.006897, 30.0], [89.0177, 34.0], [89.023003, 563.0], [92.926697, 93.0], [95.012299, 32.0], [97.028, 116.0], [101.023003, 462.0], [102.955704, 25.0], [113.023201, 275.0], [114.987198, 24.0], [115.038902, 22.0], [119.033699, 153.0], [120.953102, 22.0], [125.022903, 22.0], [130.9823, 196.0], [131.0336, 49.0], [138.919296, 26.0], [140.916901, 40.0], [142.913498, 28.0], [143.033493, 125.0], [148.949707, 24.0], [150.946198, 62.0], [156.894501, 31.0], [158.977493, 999.0], [161.044403, 319.0], [164.934998, 32.0], [166.923706, 76.0], [174.954895, 44.0], [176.899506, 41.0], [179.055206, 366.0], [185.322403, 22.0], [216.968994, 21.0], [220.911697, 39.0], [221.066299, 240.0], [230.940094, 43.0], [232.921997, 38.0], [234.859604, 67.0], [234.917496, 97.0], [244.963806, 23.0], [250.919403, 45.0], [260.873901, 80.0], [272.878815, 25.0], [272.959412, 538.0], [341.109192, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169461-03![(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331456", "EXTRACTSCAN": "9917", "SCANS": "9917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0900000500-d2c91b28bb30b0e54f81"}, "peaks": [[89.023804, 12.0], [101.023903, 12.0], [113.023804, 17.0], [125.023697, 18.0], [133.029007, 65.0], [135.044495, 37.0], [145.028503, 16.0], [151.218201, 11.0], [161.023804, 999.0], [162.027405, 19.0], [173.542999, 240.0], [179.033997, 22.0], [191.056198, 29.0], [193.894104, 14.0], [224.412201, 13.0], [225.597504, 13.0], [461.1586, 15.0], [465.8125, 13.0], [607.226074, 40.0], [769.253418, 817.0], [770.254578, 73.0], [815.241089, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Silydianin (delta mass: 288.0634 Da; putative annotation: N/A; putative formula: C15H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C12_GC12_01_3315:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331457", "EXTRACTSCAN": "9918", "SCANS": "9918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0911800000-76f0fcd02e28abd552bb"}, "peaks": [[95.742897, 19.0], [107.0168, 17.0], [109.063698, 20.0], [121.031197, 54.0], [124.021301, 14.0], [125.025497, 193.0], [149.022507, 13.0], [151.005096, 291.0], [152.0177, 30.0], [153.0215, 59.0], [165.020599, 17.0], [168.006302, 31.0], [169.013199, 144.0], [175.036896, 19.0], [177.0177, 40.0], [179.000793, 241.0], [181.013901, 64.0], [193.016403, 48.0], [195.035294, 18.0], [217.053207, 14.0], [227.032196, 15.0], [229.050995, 36.0], [231.070801, 14.0], [269.091187, 37.0], [271.882812, 13.0], [274.538208, 16.0], [282.095306, 12.0], [283.019806, 22.0], [284.069794, 12.0], [295.129486, 18.0], [301.033112, 78.0], [301.109802, 25.0], [319.047607, 20.0], [323.125885, 13.0], [335.088501, 16.0], [369.099304, 11.0], [381.138489, 29.0], [392.074799, 13.0], [403.17749, 12.0], [436.126404, 14.0], [453.122009, 57.0], [463.111603, 41.0], [478.2854, 14.0], [480.297607, 10.0], [481.118988, 999.0], [482.115387, 64.0], [483.154114, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 79.7681 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.819000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331458", "EXTRACTSCAN": "9919", "SCANS": "9919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0940000000-63c9adb96745f33da4d7"}, "peaks": [[79.956001, 103.0], [80.963799, 28.0], [134.059906, 146.0], [150.055099, 62.0], [163.026596, 33.0], [176.034393, 60.0], [178.050095, 999.0], [198.882095, 20.0], [214.046295, 14.0], [219.845001, 95.0], [221.842102, 183.0], [258.007904, 376.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 490.0073 Da; putative annotation: N/A; putative formula: C26H6N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331459", "EXTRACTSCAN": "9920", "SCANS": "9920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-1910800000-f3a715a263d2ec393997"}, "peaks": [[54.991798, 11.0], [55.77, 10.0], [55.942402, 11.0], [59.0135, 17.0], [66.626801, 12.0], [68.324097, 13.0], [71.014, 16.0], [72.992798, 39.0], [81.515503, 12.0], [89.024101, 25.0], [92.0644, 37.0], [92.727699, 14.0], [103.003403, 18.0], [107.050598, 12.0], [110.580399, 15.0], [113.0243, 58.0], [120.775597, 14.0], [129.546707, 16.0], [131.035095, 37.0], [175.025208, 23.0], [187.949707, 14.0], [193.017395, 33.0], [193.021103, 16.0], [193.035294, 850.0], [198.072693, 16.0], [215.017899, 45.0], [250.994293, 181.0], [259.019501, 14.0], [306.035004, 17.0], [349.039215, 43.0], [368.957306, 17.0], [391.0495, 21.0], [409.015686, 11.0], [409.059998, 999.0], [451.080292, 30.0], [467.0177, 21.0], [474.493195, 15.0], [578.968628, 15.0], [579.81543, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 530.3091 Da; putative annotation: N/A; putative formula: C27H46O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331460", "EXTRACTSCAN": "9921", "SCANS": "9921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9622002000-7ec0cc9ddb55815967cc"}, "peaks": [[59.012699, 424.0], [64.228302, 271.0], [64.7808, 232.0], [71.012703, 420.0], [79.319199, 270.0], [89.0233, 824.0], [91.698402, 238.0], [93.5868, 218.0], [95.884499, 225.0], [101.0233, 740.0], [113.0233, 248.0], [119.033699, 458.0], [143.091507, 260.0], [161.044296, 298.0], [165.952499, 281.0], [216.353302, 301.0], [254.980606, 305.0], [282.694305, 251.0], [303.498505, 832.0], [663.359009, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 296.1473 Da; putative annotation: N/A; putative formula: C12H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_3_1ul:scan:5295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331461", "EXTRACTSCAN": "9922", "SCANS": "9922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4590400000-89d25fcf9f649a3373c5"}, "peaks": [[58.6996, 14.0], [59.012901, 51.0], [71.012802, 148.0], [73.028397, 70.0], [83.012802, 22.0], [85.028397, 60.0], [86.557297, 15.0], [88.883598, 13.0], [89.023201, 35.0], [99.007599, 38.0], [101.0233, 229.0], [113.023399, 132.0], [116.656403, 15.0], [143.033707, 16.0], [159.0289, 41.0], [161.044601, 257.0], [222.688293, 15.0], [263.188293, 16.0], [279.144714, 999.0], [296.749695, 16.0], [305.294495, 16.0], [314.274597, 17.0], [323.160492, 54.0], [411.186798, 525.0], [423.299011, 16.0], [439.255707, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU074953 2',4',5'-Trihydroxybutyrophenone|2,4,5-Trihydroxybutyrophenone|1-(2,4,5-trihydroxyphenyl)butan-1-one (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_506:scan:7027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331462", "EXTRACTSCAN": "9923", "SCANS": "9923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1900000000-9535cd112fcc44d310d6"}, "peaks": [[59.408199, 78.0], [60.9347, 70.0], [61.512699, 71.0], [66.597198, 77.0], [69.884903, 75.0], [76.444298, 75.0], [80.109398, 78.0], [87.1548, 74.0], [92.928596, 89.0], [107.014099, 122.0], [124.0168, 215.0], [125.024498, 958.0], [125.476898, 75.0], [138.634506, 79.0], [151.003601, 411.0], [152.011307, 86.0], [166.026901, 156.0], [185.866104, 71.0], [195.066498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 404.3692 Da; putative annotation: N/A; putative formula: C27H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:12585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331463", "EXTRACTSCAN": "9924", "SCANS": "9924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-9700470000-77e7798c9077aee53970"}, "peaks": [[52.794399, 32.0], [55.497398, 37.0], [57.0345, 42.0], [59.013599, 318.0], [61.011398, 32.0], [71.013603, 172.0], [75.008598, 178.0], [78.9589, 56.0], [85.029198, 483.0], [87.008598, 85.0], [89.0243, 78.0], [95.013702, 171.0], [95.519897, 38.0], [99.008698, 190.0], [103.003601, 66.0], [113.0243, 999.0], [115.003502, 61.0], [117.019096, 151.0], [123.519699, 37.0], [129.019699, 63.0], [130.944794, 34.0], [157.014893, 42.0], [175.024796, 222.0], [227.952606, 32.0], [235.065399, 33.0], [244.333496, 34.0], [281.251099, 45.0], [403.359802, 907.0], [499.489807, 145.0], [524.601013, 37.0], [543.480713, 140.0], [561.489624, 256.0], [579.394287, 157.0], [579.500488, 972.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 212.0962 Da; putative annotation: N/A; putative formula: C11H17O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060120:scan:940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331464", "EXTRACTSCAN": "9925", "SCANS": "9925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-b62c2239ad2903c4f900"}, "peaks": [[113.024399, 20.0], [131.034805, 43.0], [131.443207, 11.0], [131.452103, 11.0], [131.4617, 11.0], [131.4711, 21.0], [131.484894, 15.0], [131.492096, 10.0], [131.497101, 10.0], [163.024094, 12.0], [175.024704, 27.0], [193.035095, 999.0], [320.116394, 23.0], [346.13269, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-HYDROXYGLUTARIC ACID (delta mass: 152.0338 Da; putative annotation: N/A; putative formula: C5H4N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:2759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331465", "EXTRACTSCAN": "9926", "SCANS": "9926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3900000000-68cd7b30f28ebb8d8f84"}, "peaks": [[57.0336, 171.0], [57.033798, 391.0], [57.034, 630.0], [57.034199, 704.0], [57.034401, 484.0], [57.034599, 251.0], [85.028603, 142.0], [85.0289, 331.0], [85.029297, 536.0], [85.029701, 595.0], [85.030098, 410.0], [85.030403, 216.0], [101.023399, 148.0], [101.023903, 270.0], [101.0243, 376.0], [101.024803, 317.0], [101.025299, 190.0], [103.0392, 140.0], [103.039703, 237.0], [103.040199, 293.0], [103.040703, 217.0], [103.041199, 122.0], [108.019096, 100.0], [108.0196, 207.0], [108.020103, 318.0], [108.020699, 315.0], [108.021202, 202.0], [108.021698, 95.0], [129.016998, 84.0], [129.0177, 288.0], [129.018402, 614.0], [129.018997, 965.0], [129.019699, 999.0], [129.020401, 655.0], [129.021103, 324.0], [129.021805, 89.0], [147.027206, 91.0], [147.028, 311.0], [147.0289, 615.0], [147.029694, 927.0], [147.030594, 884.0], [147.031403, 558.0], [147.032303, 256.0], [147.065994, 82.0], [147.066895, 79.0], [151.0242, 94.0], [151.025101, 183.0], [151.026001, 273.0], [151.026901, 253.0], [151.027802, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 550.2004 Da; putative annotation: N/A; putative formula: C35H26N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:14412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331466", "EXTRACTSCAN": "9927", "SCANS": "9927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5901003000-6b0a27f54a6257cc3444"}, "peaks": [[57.0345, 247.0], [57.663399, 28.0], [61.9883, 563.0], [65.725502, 29.0], [66.525002, 32.0], [70.225502, 55.0], [70.229103, 121.0], [78.9589, 26.0], [81.034401, 155.0], [83.014, 129.0], [88.0569, 26.0], [90.363899, 31.0], [123.045197, 343.0], [125.0243, 999.0], [126.028099, 45.0], [128.010406, 33.0], [151.004593, 74.0], [167.034897, 616.0], [185.097397, 64.0], [223.181702, 31.0], [293.046204, 73.0], [319.059509, 39.0], [335.093201, 125.0], [336.097504, 39.0], [339.123596, 156.0], [340.125885, 41.0], [509.689514, 33.0], [571.779297, 33.0], [631.230591, 110.0], [632.240417, 51.0], [652.115906, 37.0], [675.224182, 725.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 1272.6155 Da; putative annotation: N/A; putative formula: C63H92N4O23)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1421.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_13:scan:2246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331467", "EXTRACTSCAN": "9928", "SCANS": "9928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9810000000-872d62df993dffaa2272"}, "peaks": [[56.343498, 59.0], [56.521301, 49.0], [57.4053, 52.0], [59.012402, 999.0], [59.763302, 55.0], [63.800701, 68.0], [65.277, 62.0], [71.012398, 672.0], [72.991699, 183.0], [73.028099, 142.0], [75.007301, 75.0], [83.012604, 73.0], [85.028099, 310.0], [87.0075, 237.0], [87.043701, 113.0], [89.023102, 459.0], [93.928902, 60.0], [95.012497, 241.0], [99.007401, 139.0], [101.023102, 461.0], [113.023102, 451.0], [113.059502, 298.0], [115.039001, 448.0], [127.038902, 179.0], [131.033798, 715.0], [143.033798, 720.0], [145.049606, 304.0], [148.136398, 68.0], [191.055496, 322.0], [205.071304, 596.0], [295.11261, 66.0], [337.1138, 142.0], [366.447815, 80.0], [801.485229, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 600.1465 Da; putative annotation: N/A; putative formula: C26H20N10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1177.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331468", "EXTRACTSCAN": "9929", "SCANS": "9929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0191150000-afbc1ef769a7965293a4"}, "peaks": [[92.177902, 12.0], [117.033203, 69.0], [125.023399, 12.0], [146.9646, 14.0], [161.0233, 16.0], [173.023605, 39.0], [175.002808, 56.0], [249.055496, 11.0], [269.04541, 13.0], [281.045013, 18.0], [282.052887, 43.0], [283.061188, 66.0], [293.045807, 999.0], [294.049408, 118.0], [305.045013, 29.0], [311.056488, 112.0], [312.059601, 11.0], [323.054108, 13.0], [333.038513, 68.0], [334.04071, 11.0], [413.088287, 184.0], [414.091095, 30.0], [457.113007, 20.0], [479.093292, 11.0], [577.156799, 527.0], [578.159729, 108.0], [599.138672, 80.0], [600.141785, 18.0], [1177.297119, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 120.021 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:9676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331469", "EXTRACTSCAN": "9930", "SCANS": "9930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-3954000000-7d699ace5fa7ca1e8825"}, "peaks": [[56.053799, 31.0], [59.013, 29.0], [59.9515, 30.0], [62.9823, 31.0], [63.162498, 33.0], [64.624603, 28.0], [68.893303, 26.0], [71.013298, 50.0], [73.126999, 27.0], [74.668297, 28.0], [83.049797, 337.0], [89.023903, 54.0], [91.911903, 32.0], [91.914497, 69.0], [93.034302, 98.0], [109.029404, 184.0], [111.967697, 28.0], [121.029404, 533.0], [122.0327, 86.0], [125.024101, 43.0], [137.024307, 495.0], [138.027695, 44.0], [147.044998, 109.0], [147.298004, 32.0], [151.039902, 64.0], [154.094894, 31.0], [154.902603, 32.0], [165.055496, 45.0], [165.577393, 32.0], [169.014694, 33.0], [175.109894, 35.0], [179.035004, 114.0], [179.071304, 139.0], [192.013596, 33.0], [193.916199, 40.0], [195.066803, 36.0], [205.087006, 999.0], [206.090103, 158.0], [210.884903, 35.0], [214.268997, 35.0], [269.06601, 160.0], [327.123688, 784.0], [328.127014, 211.0], [352.926788, 35.0], [363.910706, 36.0], [380.913513, 33.0], [391.068512, 36.0], [459.165985, 62.0], [465.664703, 35.0], [597.196228, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 328.1001 Da; putative annotation: N/A; putative formula: C24H12N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:9042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331470", "EXTRACTSCAN": "9931", "SCANS": "9931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-5975000000-e95284878941144eb92d"}, "peaks": [[52.033501, 47.0], [54.350399, 58.0], [59.012901, 58.0], [61.2146, 51.0], [83.049599, 233.0], [84.622597, 51.0], [87.680496, 60.0], [89.023903, 134.0], [89.197502, 53.0], [93.034103, 166.0], [105.949097, 59.0], [114.225304, 54.0], [121.029602, 63.0], [138.793396, 52.0], [143.583893, 60.0], [169.014008, 91.0], [174.257706, 66.0], [189.091995, 999.0], [190.0952, 115.0], [205.087097, 121.0], [243.578903, 59.0], [295.133789, 963.0], [296.13739, 238.0], [300.998993, 595.0], [311.128998, 261.0], [326.423798, 61.0], [358.294495, 60.0], [404.244507, 61.0], [449.311615, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 146.0369 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:10353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331471", "EXTRACTSCAN": "9932", "SCANS": "9932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-6935000000-423ff7bc30c3caa25057"}, "peaks": [[50.0839, 85.0], [51.438, 86.0], [56.198299, 96.0], [56.598202, 89.0], [59.013302, 121.0], [60.609699, 80.0], [61.768299, 96.0], [69.756401, 98.0], [71.013496, 87.0], [73.227898, 87.0], [75.105797, 95.0], [77.530296, 96.0], [80.059196, 108.0], [81.846397, 113.0], [82.555, 104.0], [83.049797, 193.0], [89.024101, 232.0], [92.6661, 100.0], [100.557503, 108.0], [105.670601, 97.0], [105.845299, 100.0], [107.604897, 114.0], [109.029404, 142.0], [111.147301, 93.0], [111.643501, 90.0], [112.985298, 105.0], [115.489799, 104.0], [119.070999, 112.0], [121.029503, 341.0], [125.024399, 204.0], [133.554703, 100.0], [145.029404, 539.0], [169.014297, 345.0], [179.612701, 115.0], [191.540497, 118.0], [205.087097, 819.0], [276.173889, 128.0], [277.035614, 153.0], [300.998993, 227.0], [321.025513, 201.0], [322.891907, 114.0], [327.123596, 999.0], [328.127686, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid (delta mass: 150.0316 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El15644_22:scan:5617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331472", "EXTRACTSCAN": "9933", "SCANS": "9933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9510000000-af279c2ce6a23acc69a5"}, "peaks": [[57.033501, 49.0], [59.012798, 29.0], [71.012901, 19.0], [75.007599, 11.0], [83.012802, 19.0], [84.0205, 25.0], [85.016098, 19.0], [85.028397, 999.0], [85.0429, 19.0], [86.031799, 18.0], [87.007698, 14.0], [101.023201, 12.0], [103.002701, 21.0], [111.007599, 44.0], [114.055099, 13.0], [123.044296, 11.0], [128.034302, 36.0], [129.018204, 116.0], [147.028793, 184.0], [167.033905, 52.0], [173.008194, 28.0], [179.055099, 45.0], [191.018799, 244.0], [209.029404, 180.0], [243.098297, 12.0], [254.986603, 15.0], [359.063904, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 119.0457 Da; putative annotation: N/A; putative formula: CH5N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_17:scan:2607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331473", "EXTRACTSCAN": "9934", "SCANS": "9934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-028cb0093df2dbac04e0"}, "peaks": [[50.088799, 25.0], [50.0914, 22.0], [50.866299, 12.0], [64.623596, 10.0], [74.026299, 28.0], [80.049599, 11.0], [84.045197, 68.0], [85.047798, 24.0], [91.0532, 16.0], [92.056503, 15.0], [93.697899, 12.0], [98.980301, 12.0], [101.066704, 22.0], [101.074997, 57.0], [102.077797, 26.0], [109.040398, 202.0], [110.043999, 116.0], [127.047699, 999.0], [127.065598, 41.0], [128.031296, 261.0], [128.042496, 167.0], [128.050903, 563.0], [128.063004, 148.0], [129.0345, 142.0], [129.046494, 42.0], [133.963104, 13.0], [139.927094, 10.0], [145.043793, 89.0], [145.052704, 744.0], [146.048706, 94.0], [146.055603, 291.0], [248.116501, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sayaendoside (delta mass: 462.1604 Da; putative annotation: N/A; putative formula: C20H27N6O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8315:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331474", "EXTRACTSCAN": "9935", "SCANS": "9935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0610900000-01b4570bfa2ec8c67d38"}, "peaks": [[89.025703, 52.0], [99.0084, 68.0], [101.024696, 23.0], [113.023399, 86.0], [119.033997, 12.0], [131.035706, 42.0], [149.042999, 93.0], [161.044006, 131.0], [179.052704, 26.0], [191.055695, 351.0], [217.094299, 10.0], [233.066895, 79.0], [234.069504, 12.0], [293.088409, 39.0], [415.160614, 999.0], [416.167786, 122.0], [855.28363, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Gly (delta mass: 44.0253 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:2527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331475", "EXTRACTSCAN": "9936", "SCANS": "9936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001c-2900000000-2f111f75a26fe886abbf"}, "peaks": [[58.030102, 67.0], [73.038002, 50.0], [74.024498, 464.0], [80.966003, 79.0], [82.0644, 158.0], [126.093201, 229.0], [130.087296, 365.0], [139.089493, 103.0], [141.100098, 104.0], [143.119095, 999.0], [169.101196, 227.0], [169.131699, 114.0], [187.0914, 199.0], [187.106506, 996.0], [231.017502, 133.0], [231.135406, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 161.8908 Da; putative annotation: N/A; putative formula: C2H-1N2O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.947000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d-14:scan:97", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331476", "EXTRACTSCAN": "9937", "SCANS": "9937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi3-4901000000-d5098bd3ff5f56dd7181"}, "peaks": [[50.645302, 52.0], [59.012501, 590.0], [59.930599, 63.0], [60.358002, 64.0], [71.012497, 557.0], [72.991798, 86.0], [73.028099, 94.0], [74.0233, 78.0], [76.147301, 73.0], [76.5802, 71.0], [78.957603, 163.0], [83.012497, 133.0], [85.028099, 198.0], [87.007301, 259.0], [89.022903, 599.0], [97.027901, 96.0], [99.043701, 107.0], [101.0233, 753.0], [102.955597, 258.0], [104.952698, 584.0], [112.984596, 231.0], [113.0233, 637.0], [118.049797, 348.0], [119.033699, 170.0], [125.0233, 136.0], [129.018799, 98.0], [130.982697, 261.0], [131.033997, 136.0], [131.081894, 76.0], [143.034195, 198.0], [149.045502, 109.0], [158.977402, 782.0], [161.044205, 352.0], [168.027695, 374.0], [172.939407, 573.0], [173.187302, 71.0], [179.056107, 356.0], [184.001297, 533.0], [272.960205, 98.0], [323.098114, 102.0], [341.108887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 223.0381 Da; putative annotation: N/A; putative formula: C12H5N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:5161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331477", "EXTRACTSCAN": "9938", "SCANS": "9938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-8900000000-0731c11e3bb4aaf753fc"}, "peaks": [[43.016201, 25.0], [44.9972, 85.0], [58.833801, 17.0], [59.011799, 254.0], [60.0168, 34.0], [61.984798, 509.0], [69.031097, 34.0], [71.011497, 319.0], [72.015701, 86.0], [73.027, 387.0], [74.029602, 113.0], [79.012802, 25.0], [81.033096, 57.0], [82.040703, 25.0], [83.013496, 67.0], [84.015297, 17.0], [85.026901, 25.0], [86.030296, 17.0], [87.008102, 83.0], [89.0214, 728.0], [90.024002, 232.0], [95.008797, 25.0], [97.026199, 265.0], [98.032501, 161.0], [100.044998, 25.0], [100.718102, 17.0], [101.022903, 999.0], [102.025497, 369.0], [113.022903, 234.0], [114.026199, 82.0], [115.036903, 66.0], [116.039902, 57.0], [119.032303, 256.0], [120.034103, 108.0], [125.022697, 42.0], [126.031998, 25.0], [131.034805, 25.0], [132.032501, 25.0], [143.034897, 135.0], [144.033401, 147.0], [149.046799, 34.0], [150.046997, 25.0], [161.043793, 417.0], [162.047607, 222.0], [179.054199, 258.0], [180.054092, 212.0], [221.074005, 25.0], [222.071793, 42.0], [263.075714, 17.0], [264.088806, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propan-2-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 40.031 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12b:scan:6586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331478", "EXTRACTSCAN": "9939", "SCANS": "9939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-c398b52abe79affe7f73"}, "peaks": [[57.033001, 999.0], [58.004299, 24.0], [59.0093, 37.0], [59.012199, 582.0], [71.012199, 221.0], [73.027802, 117.0], [76.068604, 18.0], [83.012199, 41.0], [85.027802, 41.0], [87.006699, 30.0], [89.022797, 279.0], [96.958801, 38.0], [99.043602, 730.0], [101.022797, 353.0], [113.022797, 82.0], [119.033401, 86.0], [123.043701, 68.0], [125.023003, 172.0], [131.033905, 22.0], [143.0448, 28.0], [161.044403, 54.0], [179.056198, 23.0], [181.121307, 27.0], [225.1129, 59.0], [300.122986, 24.0], [379.351105, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 554.2879 Da; putative annotation: N/A; putative formula: C32H42O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC39:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331479", "EXTRACTSCAN": "9940", "SCANS": "9940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4903000200-5f4a494d5847afa66beb"}, "peaks": [[54.087399, 11.0], [55.669998, 11.0], [57.032902, 11.0], [59.012299, 148.0], [61.830898, 10.0], [71.012299, 110.0], [72.991501, 11.0], [73.027901, 12.0], [75.007202, 126.0], [81.037102, 20.0], [85.028, 295.0], [87.007301, 62.0], [89.022903, 27.0], [91.907204, 39.0], [95.012299, 109.0], [99.007401, 163.0], [103.002296, 69.0], [113.023102, 789.0], [114.026703, 24.0], [115.002403, 28.0], [117.017998, 104.0], [129.018295, 47.0], [145.253998, 13.0], [157.013199, 24.0], [175.024002, 207.0], [177.112, 26.0], [177.127701, 999.0], [178.132004, 84.0], [214.7715, 12.0], [235.496506, 11.0], [261.251587, 12.0], [353.161499, 710.0], [354.164886, 192.0], [355.167511, 22.0], [729.313171, 730.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 74.0717 Da; putative annotation: N/A; putative formula: H6N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1664_Ld1s_plus_ABX_spleen_P79_20200815105843:scan:63", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331480", "EXTRACTSCAN": "9941", "SCANS": "9941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc1-9322000000-f3b83470fad7ee460acc"}, "peaks": [[61.8134, 14.0], [66.952103, 14.0], [67.642502, 11.0], [69.392197, 43.0], [69.396202, 52.0], [78.448502, 13.0], [78.954803, 999.0], [78.958397, 20.0], [79.406403, 13.0], [79.9534, 12.0], [89.021599, 471.0], [92.926399, 20.0], [96.535797, 31.0], [96.541801, 30.0], [96.968697, 695.0], [96.973396, 12.0], [108.901001, 13.0], [110.023499, 24.0], [124.006599, 88.0], [138.979599, 36.0], [152.982407, 18.0], [152.995102, 542.0], [153.006195, 17.0], [159.253998, 13.0], [167.020401, 48.0], [168.989899, 18.0], [171.0056, 47.0], [176.936401, 14.0], [199.001007, 25.0], [200.055496, 15.0], [241.011795, 280.0], [241.0345, 26.0], [243.062607, 84.0], [248.530304, 14.0], [251.0009, 13.0], [259.022186, 277.0], [295.144989, 14.0], [333.059387, 648.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 390.2223 Da; putative annotation: N/A; putative formula: C25H31N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_4NEG:scan:5001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331481", "EXTRACTSCAN": "9942", "SCANS": "9942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900010000-02e92822ff9f8e1166dd"}, "peaks": [[71.013702, 65.0], [72.992996, 53.0], [83.013802, 14.0], [85.029503, 131.0], [89.024399, 57.0], [95.013802, 36.0], [99.0084, 12.0], [101.024399, 104.0], [103.0037, 68.0], [113.024399, 384.0], [131.035004, 122.0], [133.014297, 34.0], [157.014206, 31.0], [163.024902, 28.0], [175.024994, 54.0], [193.035599, 999.0], [227.119202, 19.0], [239.119797, 15.0], [253.135101, 12.0], [285.124298, 18.0], [299.140686, 28.0], [407.116791, 14.0], [503.339294, 10.0], [539.266785, 15.0], [583.127319, 132.0], [583.25592, 71.0], [583.297485, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 126.0078 Da; putative annotation: N/A; putative formula: C5H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T3-2-E187_IR002_382:scan:2445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331482", "EXTRACTSCAN": "9943", "SCANS": "9943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9010000000-1b5cbfdfd5ef8b75ee65"}, "peaks": [[50.172798, 190.0], [55.381401, 198.0], [57.982601, 177.0], [59.0121, 999.0], [60.955601, 200.0], [61.629002, 173.0], [63.487301, 188.0], [67.143997, 190.0], [71.0121, 859.0], [72.9916, 251.0], [89.022697, 426.0], [97.013397, 211.0], [100.2314, 192.0], [215.009003, 498.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenanthridin-6-ol (delta mass: 43.9824 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:1068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331483", "EXTRACTSCAN": "9944", "SCANS": "9944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-bb83372a43d2a5c104f6"}, "peaks": [[54.660198, 38.0], [55.544701, 40.0], [95.740997, 40.0], [104.640503, 45.0], [124.732903, 37.0], [130.776901, 42.0], [138.054504, 83.0], [150.031204, 95.0], [151.034607, 255.0], [153.7939, 45.0], [161.019501, 67.0], [165.055695, 74.0], [166.058502, 310.0], [176.043304, 78.0], [179.029602, 58.0], [192.680695, 42.0], [193.050095, 63.0], [194.053604, 999.0], [220.033707, 49.0], [222.203094, 91.0], [238.044296, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arthrobactin (delta mass: 952.4871 Da; putative annotation: N/A; putative formula: C58H68N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1427.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331484", "EXTRACTSCAN": "9945", "SCANS": "9945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0040900000-7f4490ade090cbe96c78"}, "peaks": [[110.026398, 59.0], [159.108994, 16.0], [169.095093, 27.0], [187.112701, 11.0], [193.103195, 23.0], [229.118698, 231.0], [248.265396, 10.0], [253.120407, 414.0], [254.127502, 18.0], [255.105896, 27.0], [413.283691, 12.0], [415.219788, 111.0], [439.219696, 182.0], [440.224701, 20.0], [475.240112, 999.0], [476.247711, 140.0], [477.23999, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 797.3932 Da; putative annotation: N/A; putative formula: C43H55N7O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "972.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-SA3-CC:scan:7093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331485", "EXTRACTSCAN": "9946", "SCANS": "9946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-5900000000-ac67437a75142026fcf8"}, "peaks": [[68.965599, 26.0], [71.012199, 297.0], [72.991501, 647.0], [73.028, 72.0], [73.994904, 37.0], [75.007103, 91.0], [83.012199, 37.0], [85.027901, 304.0], [87.007202, 44.0], [89.022903, 151.0], [92.111298, 34.0], [95.012398, 99.0], [101.022903, 257.0], [103.002197, 187.0], [103.835602, 27.0], [112.875702, 25.0], [113.023102, 999.0], [114.026398, 111.0], [119.033302, 43.0], [130.997406, 75.0], [131.033798, 117.0], [133.012802, 58.0], [157.013596, 33.0], [161.044495, 58.0], [175.023804, 216.0], [179.455093, 37.0], [193.0345, 854.0], [194.037598, 143.0], [244.091797, 37.0], [311.806885, 29.0], [386.458496, 32.0], [462.308289, 35.0], [508.619385, 32.0], [670.773682, 37.0], [840.415527, 233.0], [964.737976, 40.0], [964.950073, 39.0], [972.408997, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinoline-2,8-diol (delta mass: 27.9945 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1688_Naive_spleen_P79_2_20200815001549:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331486", "EXTRACTSCAN": "9947", "SCANS": "9947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0900000000-661db26af8635db75722"}, "peaks": [[51.754902, 25.0], [61.983101, 38.0], [78.954697, 29.0], [104.049797, 56.0], [126.0998, 29.0], [128.016602, 39.0], [131.037201, 36.0], [132.044693, 332.0], [143.8983, 69.0], [150.055603, 26.0], [159.031906, 125.0], [159.893005, 107.0], [160.019806, 39.0], [160.039703, 999.0], [182.703598, 26.0], [188.034698, 601.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [6-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate (delta mass: 46.008 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_GE5_01_8228:scan:477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331487", "EXTRACTSCAN": "9948", "SCANS": "9948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015i-1972000000-fd1e3b9d68cb1a14ce4e"}, "peaks": [[88.523399, 194.0], [122.040802, 169.0], [135.046799, 143.0], [137.060303, 212.0], [180.051697, 189.0], [181.050903, 371.0], [189.101105, 149.0], [217.081207, 999.0], [345.011414, 147.0], [399.142914, 252.0], [400.147186, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306157 Eriodictyol (delta mass: 160.0373 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:8515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331488", "EXTRACTSCAN": "9949", "SCANS": "9949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0950000000-b4af2efe4e070096edc8"}, "peaks": [[59.013, 10.0], [71.013298, 12.0], [71.537903, 11.0], [85.029198, 18.0], [89.024101, 25.0], [91.914803, 11.0], [101.0242, 14.0], [107.013802, 31.0], [107.790001, 10.0], [109.336098, 10.0], [113.024498, 53.0], [125.024399, 50.0], [135.045105, 269.0], [151.003601, 999.0], [163.0439, 13.0], [169.014099, 81.0], [174.955902, 15.0], [177.019196, 16.0], [193.124802, 11.0], [216.635193, 11.0], [271.060791, 50.0], [275.020905, 13.0], [284.03299, 32.0], [285.040405, 146.0], [285.558807, 12.0], [286.044098, 29.0], [287.03241, 16.0], [287.056091, 688.0], [354.731995, 11.0], [387.432007, 11.0], [417.830994, 11.0], [421.477997, 11.0], [447.093811, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 40.0 eV (delta mass: 322.1535 Da; putative annotation: N/A; putative formula: C17H26N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331489", "EXTRACTSCAN": "9950", "SCANS": "9950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ei-6982000000-3a2c5f7bdf8318a14f03"}, "peaks": [[55.0182, 35.0], [59.013199, 999.0], [66.034302, 43.0], [71.013298, 445.0], [73.028999, 45.0], [83.013397, 37.0], [84.045197, 62.0], [85.029198, 68.0], [87.0084, 32.0], [89.024101, 198.0], [101.021797, 262.0], [113.015602, 43.0], [116.059898, 144.0], [119.019699, 28.0], [124.061798, 64.0], [126.041, 102.0], [128.020599, 32.0], [128.056396, 74.0], [148.063004, 56.0], [150.066605, 27.0], [162.0802, 53.0], [163.048798, 66.0], [166.076004, 70.0], [167.070999, 245.0], [168.091507, 39.0], [177.092407, 98.0], [178.099701, 27.0], [179.071503, 327.0], [181.060898, 924.0], [182.065796, 31.0], [190.102005, 38.0], [195.105804, 140.0], [205.128204, 54.0], [206.075195, 37.0], [208.090698, 107.0], [212.085999, 82.0], [215.149399, 127.0], [217.130295, 62.0], [221.087296, 85.0], [233.161606, 197.0], [239.099503, 665.0], [240.1026, 38.0], [277.155396, 981.0], [278.158508, 85.0], [295.16571, 172.0], [303.135803, 98.0], [321.145203, 344.0], [322.149597, 38.0], [339.155914, 418.0], [340.158813, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 308.0736 Da; putative annotation: N/A; putative formula: C24H8N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:4977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331490", "EXTRACTSCAN": "9951", "SCANS": "9951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-8900000000-43f6874c74feb91d4dce"}, "peaks": [[44.9977, 12.0], [57.032101, 294.0], [59.012402, 227.0], [69.031799, 11.0], [71.012199, 225.0], [73.027802, 353.0], [81.031403, 47.0], [83.0131, 66.0], [85.027802, 26.0], [87.006302, 44.0], [89.023598, 622.0], [95.012497, 16.0], [97.028603, 351.0], [101.022499, 999.0], [113.021004, 117.0], [115.039497, 98.0], [119.033401, 153.0], [125.023903, 67.0], [131.031204, 21.0], [143.034607, 169.0], [145.051804, 16.0], [149.042999, 25.0], [161.045197, 504.0], [179.053894, 346.0], [221.067505, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3R)-3,7-Dimethylocta-1,6-dien-3-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331491", "EXTRACTSCAN": "9952", "SCANS": "9952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1200900000-c1d119c70db26a0c072a"}, "peaks": [[59.013302, 21.0], [71.013496, 69.0], [72.992699, 14.0], [73.029099, 25.0], [85.029099, 20.0], [89.0242, 39.0], [99.008598, 20.0], [101.024498, 97.0], [113.024696, 38.0], [149.045807, 13.0], [159.0298, 16.0], [161.045593, 76.0], [315.18161, 88.0], [447.223907, 999.0], [507.243713, 32.0], [507.332397, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 85.1321 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Al.pr._1-F,6_01_16834:scan:1200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331492", "EXTRACTSCAN": "9953", "SCANS": "9953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-27978efa921a2bece6df"}, "peaks": [[44.8713, 247.0], [100.983803, 227.0], [111.811996, 237.0], [129.622803, 267.0], [141.988098, 267.0], [145.192795, 326.0], [180.449707, 376.0], [182.9953, 198.0], [183.136505, 999.0], [184.046402, 406.0], [184.135895, 237.0], [184.347198, 198.0], [201.875305, 198.0], [203.183304, 198.0], [206.291595, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 534.3201 Da; putative annotation: N/A; putative formula: C31H50O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331493", "EXTRACTSCAN": "9954", "SCANS": "9954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rj-9400110100-a453b8258f7d1b6edf41"}, "peaks": [[57.033501, 197.0], [59.012901, 564.0], [69.0336, 100.0], [71.012901, 471.0], [71.049301, 63.0], [72.992104, 376.0], [73.028603, 207.0], [75.007797, 163.0], [81.033798, 50.0], [83.012901, 69.0], [85.028603, 999.0], [87.007698, 480.0], [87.044197, 442.0], [89.023499, 83.0], [95.012901, 159.0], [97.028397, 138.0], [99.007797, 741.0], [99.044098, 448.0], [101.0233, 108.0], [103.002403, 99.0], [111.007797, 81.0], [112.984497, 61.0], [113.023399, 954.0], [115.002701, 156.0], [123.007896, 67.0], [129.0186, 66.0], [141.018402, 599.0], [157.013702, 52.0], [159.029205, 181.0], [175.024002, 205.0], [193.034805, 60.0], [220.648697, 89.0], [263.166412, 60.0], [267.161011, 78.0], [305.213287, 51.0], [427.320007, 121.0], [445.332092, 352.0], [446.335602, 100.0], [471.31131, 98.0], [489.323212, 386.0], [490.326813, 114.0], [515.303406, 95.0], [519.333984, 100.0], [533.312622, 556.0], [534.314087, 143.0], [575.323486, 156.0], [675.340881, 279.0], [676.342712, 95.0], [693.344421, 115.0], [709.345825, 640.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 104.951 Da; putative annotation: N/A; putative formula: CH-1NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331494", "EXTRACTSCAN": "9955", "SCANS": "9955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3921000000-7beea0623915305875c8"}, "peaks": [[59.012402, 175.0], [71.012497, 124.0], [78.957603, 162.0], [79.955902, 68.0], [80.963799, 72.0], [83.012604, 83.0], [85.028, 116.0], [95.012398, 67.0], [96.958702, 999.0], [100.039001, 186.0], [101.023003, 97.0], [102.947502, 57.0], [103.9189, 121.0], [104.983002, 73.0], [110.968697, 79.0], [113.023003, 140.0], [115.002502, 59.0], [130.982407, 132.0], [132.978302, 149.0], [136.930603, 99.0], [138.927902, 72.0], [138.969406, 286.0], [144.944504, 202.0], [146.937195, 72.0], [146.960007, 445.0], [148.956802, 230.0], [152.985306, 169.0], [154.896896, 82.0], [156.894699, 62.0], [157.013596, 64.0], [158.949905, 69.0], [158.977402, 248.0], [164.9263, 268.0], [166.923203, 87.0], [174.955002, 853.0], [180.980499, 79.0], [184.950302, 78.0], [198.990402, 296.0], [216.920593, 118.0], [250.920303, 63.0], [256.9151, 97.0], [258.91571, 117.0], [260.913788, 141.0], [268.903687, 139.0], [274.893585, 139.0], [278.916809, 90.0], [282.029388, 420.0], [290.890594, 72.0], [300.039612, 478.0], [318.884613, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 223.1295 Da; putative annotation: N/A; putative formula: C7H13N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331495", "EXTRACTSCAN": "9956", "SCANS": "9956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9740100000-ce023fcda60d07af839e"}, "peaks": [[56.0765, 53.0], [57.033199, 106.0], [59.012501, 378.0], [66.098999, 56.0], [71.012497, 865.0], [71.869904, 59.0], [72.0158, 110.0], [72.991699, 152.0], [73.028099, 134.0], [83.012497, 83.0], [85.028099, 209.0], [87.0075, 115.0], [89.023201, 999.0], [95.012398, 66.0], [99.0075, 112.0], [101.023102, 745.0], [102.026199, 81.0], [113.023003, 497.0], [114.026299, 86.0], [119.033897, 272.0], [151.076202, 71.0], [159.116806, 194.0], [160.119797, 130.0], [161.044495, 208.0], [161.096298, 235.0], [162.099594, 121.0], [177.127701, 268.0], [178.131607, 129.0], [200.503998, 64.0], [203.106995, 189.0], [204.110397, 118.0], [213.210403, 75.0], [221.118195, 584.0], [222.121307, 469.0], [223.134201, 222.0], [266.011505, 68.0], [401.181793, 195.0], [402.186005, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 440.4112 Da; putative annotation: N/A; putative formula: C30H52N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.467000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:23347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331496", "EXTRACTSCAN": "9957", "SCANS": "9957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4600092000-8b85701cb64e5c8d75c2"}, "peaks": [[59.0177, 38.0], [59.026798, 19.0], [61.9911, 347.0], [62.017502, 21.0], [71.016098, 39.0], [89.026199, 183.0], [101.025101, 50.0], [113.026299, 94.0], [119.035797, 183.0], [125.022598, 11.0], [131.034393, 24.0], [143.034698, 51.0], [149.046402, 52.0], [161.046402, 143.0], [179.057098, 224.0], [487.304108, 22.0], [557.483215, 58.0], [557.510681, 31.0], [575.439575, 999.0], [576.453613, 154.0], [619.418518, 82.0], [619.443176, 115.0], [619.478699, 98.0], [619.5177, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 196.1937 Da; putative annotation: N/A; putative formula: C12H24N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank01_neg:scan:6232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331497", "EXTRACTSCAN": "9958", "SCANS": "9958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3901000000-2c8859f1e29da4dd3368"}, "peaks": [[57.034, 13.0], [59.013302, 128.0], [71.013496, 640.0], [72.992897, 12.0], [73.029198, 198.0], [83.013603, 37.0], [85.029297, 156.0], [87.008499, 24.0], [89.0243, 70.0], [95.013802, 20.0], [97.029297, 21.0], [99.008698, 107.0], [101.0243, 551.0], [106.928299, 13.0], [111.081497, 139.0], [113.024399, 432.0], [114.027603, 10.0], [118.903999, 22.0], [120.9011, 314.0], [125.0243, 27.0], [125.097099, 144.0], [129.019104, 11.0], [143.034698, 85.0], [159.0298, 163.0], [161.045502, 999.0], [162.048706, 21.0], [163.049606, 28.0], [169.087097, 12.0], [172.097702, 25.0], [186.113495, 949.0], [189.040405, 135.0], [205.035294, 19.0], [243.017395, 15.0], [245.032501, 14.0], [308.186615, 37.0], [310.9487, 178.0], [325.213196, 539.0], [357.239014, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 116.0474 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:2668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331498", "EXTRACTSCAN": "9959", "SCANS": "9959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3970000000-b88e9ce7f5658ae186b6"}, "peaks": [[70.028099, 90.0], [71.0121, 19.0], [71.0485, 73.0], [86.059502, 108.0], [87.043503, 202.0], [87.054604, 45.0], [97.064301, 23.0], [99.043602, 21.0], [103.020699, 40.0], [115.049599, 14.0], [116.070099, 25.0], [121.028, 13.0], [128.070099, 71.0], [129.054199, 24.0], [130.031693, 171.0], [146.064102, 72.0], [146.080902, 847.0], [147.058304, 51.0], [149.023193, 12.0], [150.030899, 68.0], [157.096893, 39.0], [158.080902, 26.0], [165.054504, 90.0], [166.997406, 14.0], [182.020996, 40.0], [195.065506, 22.0], [197.044693, 50.0], [199.1082, 19.0], [211.090393, 14.0], [216.068207, 20.0], [217.101105, 19.0], [217.118805, 235.0], [218.0849, 35.0], [259.112091, 66.0], [277.122711, 999.0], [333.146088, 22.0], [347.164703, 37.0], [393.111786, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 86.036 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN01_NEGATIVE_RPLC:scan:1397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331499", "EXTRACTSCAN": "9960", "SCANS": "9960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-9500000000-159872b3126bd9926d4a"}, "peaks": [[50.7043, 28.0], [55.017502, 44.0], [57.033401, 185.0], [59.009701, 51.0], [59.012501, 999.0], [67.017403, 37.0], [70.5298, 30.0], [71.012398, 521.0], [71.995102, 35.0], [72.9916, 101.0], [75.007202, 202.0], [75.423897, 34.0], [83.012497, 41.0], [85.028, 778.0], [85.064102, 53.0], [87.007401, 212.0], [89.022903, 210.0], [91.388702, 32.0], [95.012398, 164.0], [98.139702, 33.0], [99.007401, 287.0], [102.591301, 34.0], [113.023003, 317.0], [113.059303, 74.0], [115.002098, 51.0], [115.038399, 77.0], [117.017998, 97.0], [118.964897, 555.0], [130.679901, 36.0], [131.069794, 44.0], [146.949097, 67.0], [146.960098, 945.0], [157.049698, 78.0], [174.955307, 53.0], [175.060394, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 194.0189 Da; putative annotation: N/A; putative formula: C13H6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:4035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331500", "EXTRACTSCAN": "9961", "SCANS": "9961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0902000000-cabf8b38063272a6e3f7"}, "peaks": [[59.0131, 17.0], [71.013298, 15.0], [81.034203, 11.0], [87.008499, 23.0], [109.029404, 92.0], [125.0242, 54.0], [127.0401, 263.0], [143.034805, 34.0], [153.019394, 83.0], [171.029907, 999.0], [189.040405, 236.0], [281.026306, 27.0], [321.059113, 12.0], [365.048615, 86.0], [383.059814, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 346.1622 Da; putative annotation: N/A; putative formula: C16H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:3455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331501", "EXTRACTSCAN": "9962", "SCANS": "9962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-4908000000-abaa51bbf09487147e9d"}, "peaks": [[59.013199, 110.0], [61.987701, 19.0], [71.013397, 128.0], [85.029099, 12.0], [87.008904, 13.0], [89.024101, 300.0], [101.024399, 92.0], [113.024498, 76.0], [119.034897, 108.0], [131.035004, 18.0], [143.034698, 31.0], [149.045807, 15.0], [161.045593, 44.0], [165.091995, 526.0], [179.056107, 202.0], [345.155212, 999.0], [525.223022, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 256.0733 Da; putative annotation: N/A; putative formula: C15H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096954_n:scan:882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331502", "EXTRACTSCAN": "9963", "SCANS": "9963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7901000000-e89ec08dd1d15a0de30c"}, "peaks": [[51.012299, 41.0], [59.012402, 446.0], [63.808498, 39.0], [68.639801, 43.0], [71.012299, 400.0], [72.361702, 42.0], [83.012497, 378.0], [87.007599, 58.0], [89.023003, 465.0], [95.012398, 71.0], [101.022903, 203.0], [110.202003, 47.0], [113.022797, 160.0], [119.0336, 226.0], [132.581207, 49.0], [154.997604, 433.0], [165.054703, 220.0], [170.021103, 999.0], [179.055206, 56.0], [195.065994, 102.0], [213.076202, 54.0], [213.111206, 79.0], [269.01651, 59.0], [297.0755, 53.0], [327.557312, 55.0], [343.119202, 232.0], [345.428711, 54.0], [599.201172, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 326.1158 Da; putative annotation: N/A; putative formula: C19H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096855_n:scan:928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331503", "EXTRACTSCAN": "9964", "SCANS": "9964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9333060000-c0b6715f751262137739"}, "peaks": [[59.012501, 240.0], [59.284801, 36.0], [71.012497, 247.0], [73.027901, 67.0], [73.396599, 42.0], [77.316597, 46.0], [81.008102, 39.0], [85.028099, 74.0], [87.007202, 44.0], [89.023003, 242.0], [89.333099, 40.0], [96.968498, 41.0], [97.027802, 48.0], [99.007301, 47.0], [99.024696, 41.0], [99.043404, 66.0], [101.023003, 131.0], [113.023399, 65.0], [125.023003, 88.0], [131.496994, 50.0], [149.0439, 59.0], [166.596298, 46.0], [184.534607, 41.0], [187.098297, 49.0], [192.677994, 44.0], [227.070404, 327.0], [233.066803, 53.0], [239.073502, 81.0], [244.608704, 47.0], [307.097412, 105.0], [325.107086, 290.0], [343.118805, 87.0], [459.188202, 78.0], [505.172699, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tuberonic acid glucoside (delta mass: 370.1616 Da; putative annotation: Tuberonic acid glucoside; putative formula: C18H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331504", "EXTRACTSCAN": "9965", "SCANS": "9965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9513000000-978d862f740c131360de"}, "peaks": [[59.012501, 999.0], [59.015099, 12.0], [59.015598, 19.0], [60.015701, 11.0], [71.008499, 10.0], [71.012398, 191.0], [72.991699, 44.0], [73.028, 45.0], [83.012199, 32.0], [85.028, 34.0], [87.007301, 17.0], [88.986504, 39.0], [89.023003, 317.0], [91.798698, 34.0], [101.023003, 242.0], [109.028, 10.0], [113.023003, 129.0], [119.033699, 135.0], [119.048897, 22.0], [120.037102, 12.0], [123.043999, 11.0], [131.0336, 18.0], [133.028397, 11.0], [135.0439, 138.0], [137.0233, 26.0], [148.0392, 20.0], [161.0233, 81.0], [163.0392, 20.0], [163.111801, 120.0], [167.033997, 15.0], [175.0383, 15.0], [179.033997, 91.0], [179.054794, 22.0], [181.742401, 11.0], [197.0448, 30.0], [207.101807, 269.0], [216.9897, 16.0], [225.113403, 15.0], [243.007996, 11.0], [245.048096, 12.0], [285.041809, 10.0], [369.153992, 52.0], [387.114288, 18.0], [387.16571, 629.0], [387.218597, 15.0], [388.168915, 45.0], [397.031189, 31.0], [429.176208, 37.0], [757.326721, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 176.0327 Da; putative annotation: Provitamin C - 30.0 eV; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331505", "EXTRACTSCAN": "9966", "SCANS": "9966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-8911010000-d9f079671b213f658cf7"}, "peaks": [[53.594799, 55.0], [59.012402, 650.0], [61.9869, 337.0], [67.18, 54.0], [71.012398, 650.0], [72.9916, 357.0], [73.028099, 197.0], [80.927803, 53.0], [81.231003, 57.0], [85.027901, 428.0], [87.0075, 378.0], [89.023003, 309.0], [92.175598, 61.0], [92.926903, 117.0], [94.923401, 67.0], [95.012398, 69.0], [98.228104, 53.0], [99.0075, 106.0], [101.023102, 405.0], [102.955498, 68.0], [110.9244, 83.0], [113.023102, 999.0], [119.033401, 340.0], [122.950798, 72.0], [129.018204, 181.0], [130.982697, 80.0], [131.033905, 134.0], [138.9198, 198.0], [140.917297, 151.0], [146.960495, 90.0], [148.948196, 88.0], [150.946396, 122.0], [157.013199, 86.0], [158.976303, 92.0], [175.023697, 515.0], [179.054794, 215.0], [181.917206, 87.0], [279.103485, 73.0], [293.087891, 482.0], [337.077911, 482.0], [504.548615, 72.0], [511.903015, 71.0], [517.141785, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 162.0322 Da; putative annotation: 3-(4-Hydroxyphenyl)-3-oxopropanoic acid; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:5478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331506", "EXTRACTSCAN": "9967", "SCANS": "9967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbc-1903050000-58163be40453a94b53b6"}, "peaks": [[59.012299, 53.0], [71.012398, 75.0], [85.028198, 13.0], [87.008301, 21.0], [89.023102, 173.0], [101.024399, 94.0], [113.0243, 63.0], [119.034798, 66.0], [131.033798, 13.0], [135.045105, 187.0], [143.034805, 21.0], [161.045395, 50.0], [179.0336, 955.0], [179.054504, 160.0], [221.066498, 60.0], [281.086304, 13.0], [323.097504, 18.0], [341.086914, 684.0], [503.155304, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 146.0582 Da; putative annotation: FUCOSE; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331507", "EXTRACTSCAN": "9968", "SCANS": "9968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9200000000-d668f1f7e3cbf952cd1e"}, "peaks": [[55.022099, 70.0], [59.016701, 999.0], [59.034599, 37.0], [71.015503, 506.0], [85.033203, 190.0], [89.024498, 418.0], [101.023003, 238.0], [101.030403, 64.0], [163.059006, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 162.0531 Da; putative annotation: scyllo-Inositol - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:47:scan:428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331508", "EXTRACTSCAN": "9969", "SCANS": "9969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5901000000-f4896ff8f96471e3f5e7"}, "peaks": [[71.014099, 142.0], [72.993301, 35.0], [75.009003, 23.0], [81.035103, 385.0], [85.030197, 33.0], [87.009499, 28.0], [98.501503, 24.0], [99.046204, 126.0], [101.025398, 109.0], [113.025299, 29.0], [115.040703, 31.0], [117.056801, 178.0], [161.044403, 999.0], [233.066406, 31.0], [323.098297, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 86.037 Da; putative annotation: 3-HYDROXYBUTYRIC ACID; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331509", "EXTRACTSCAN": "9970", "SCANS": "9970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9430000000-499026b595732e945d88"}, "peaks": [[59.009399, 31.0], [59.012798, 999.0], [71.012802, 159.0], [71.540703, 36.0], [73.028503, 61.0], [75.007698, 72.0], [77.9683, 31.0], [78.8787, 35.0], [85.028397, 213.0], [87.007599, 103.0], [89.023598, 113.0], [99.399597, 30.0], [101.023399, 189.0], [113.023102, 141.0], [115.038399, 33.0], [124.039497, 59.0], [129.018402, 77.0], [159.066803, 49.0], [161.045502, 37.0], [161.059906, 98.0], [163.061203, 189.0], [205.048203, 49.0], [205.098206, 179.0], [207.049896, 43.0], [249.0401, 62.0], [249.097198, 281.0], [249.125305, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 442.1481 Da; putative annotation: Acetovanillone primeveroside; putative formula: C20H26O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098376_n:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331510", "EXTRACTSCAN": "9971", "SCANS": "9971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0553-9840000000-48b2f2deda23a4c08d1e"}, "peaks": [[57.033001, 495.0], [59.012402, 999.0], [64.5485, 124.0], [64.875801, 114.0], [71.012398, 586.0], [73.027901, 132.0], [89.023003, 865.0], [99.007202, 164.0], [99.0438, 642.0], [101.023102, 449.0], [103.991302, 132.0], [104.835503, 110.0], [113.022903, 207.0], [125.022797, 834.0], [149.044403, 168.0], [159.903503, 146.0], [161.0448, 220.0], [165.054504, 229.0], [168.042206, 187.0], [171.064804, 161.0], [175.096802, 488.0], [183.065994, 266.0], [189.075394, 166.0], [195.065399, 133.0], [197.045303, 149.0], [205.049896, 166.0], [233.066193, 406.0], [245.081299, 158.0], [289.071808, 632.0], [293.088196, 750.0], [365.102295, 131.0], [497.294891, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 98.0736 Da; putative annotation: 4-METHYLVALERIC ACID; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331511", "EXTRACTSCAN": "9972", "SCANS": "9972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-3902000000-7d94859b8df245a313fb"}, "peaks": [[59.012901, 197.0], [69.0336, 13.0], [71.013, 209.0], [73.028603, 24.0], [75.007797, 13.0], [83.013, 63.0], [85.028503, 32.0], [87.007896, 331.0], [89.023598, 272.0], [95.013, 27.0], [99.007896, 15.0], [101.023598, 215.0], [113.023598, 304.0], [115.0392, 17.0], [115.0756, 999.0], [119.034203, 108.0], [125.023697, 19.0], [129.018494, 18.0], [129.0914, 499.0], [131.034103, 26.0], [139.075806, 89.0], [141.0186, 38.0], [143.034302, 104.0], [157.086395, 107.0], [159.029297, 15.0], [161.044998, 121.0], [179.055695, 136.0], [187.097702, 19.0], [205.107895, 18.0], [217.107697, 32.0], [277.1297, 13.0], [303.500885, 21.0], [323.098297, 202.0], [341.109009, 430.0], [439.182709, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 115.9882 Da; putative annotation: N/A; putative formula: CHN4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_66_Top10_posneg:scan:1680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331512", "EXTRACTSCAN": "9973", "SCANS": "9973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8390000000-69f0744e2c0189f8d14c"}, "peaks": [[57.033699, 35.0], [57.033901, 58.0], [57.0341, 68.0], [57.034302, 48.0], [59.013302, 40.0], [59.0135, 32.0], [71.012901, 97.0], [71.013199, 178.0], [71.013496, 255.0], [71.013802, 224.0], [71.014099, 135.0], [71.014297, 53.0], [72.992302, 48.0], [72.992599, 79.0], [72.992897, 88.0], [72.993202, 59.0], [75.008202, 35.0], [75.008499, 46.0], [75.008797, 36.0], [85.028198, 46.0], [85.028503, 154.0], [85.0289, 316.0], [85.029297, 487.0], [85.029701, 485.0], [85.029999, 310.0], [85.030403, 147.0], [85.0308, 37.0], [111.008301, 41.0], [111.008797, 47.0], [111.009399, 33.0], [129.018997, 34.0], [129.019699, 34.0], [187.106903, 61.0], [187.1082, 95.0], [187.109406, 94.0], [187.110596, 61.0], [191.016998, 116.0], [191.018204, 223.0], [191.019501, 325.0], [191.020706, 291.0], [191.022003, 180.0], [191.023193, 78.0], [209.025803, 105.0], [209.027206, 369.0], [209.028595, 695.0], [209.030106, 999.0], [209.031494, 885.0], [209.032898, 545.0], [209.034393, 232.0], [209.035797, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 67.9103 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:6027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331513", "EXTRACTSCAN": "9974", "SCANS": "9974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-1190000000-ab53a36024edcc9ea6cd"}, "peaks": [[57.034302, 19.0], [69.0345, 114.0], [71.050102, 186.0], [79.956902, 11.0], [81.738899, 11.0], [84.990501, 38.0], [92.064003, 14.0], [96.9599, 128.0], [104.309601, 10.0], [121.029404, 119.0], [134.036896, 48.0], [136.985397, 33.0], [141.053101, 69.0], [144.948196, 14.0], [147.009094, 26.0], [149.097, 84.0], [168.979599, 11.0], [177.092102, 157.0], [177.128296, 30.0], [192.988998, 20.0], [204.989197, 48.0], [218.988007, 56.0], [220.984802, 17.0], [221.081894, 999.0], [221.098404, 17.0], [224.995804, 19.0], [228.989304, 19.0], [229.220901, 12.0], [248.977997, 167.0], [268.982697, 74.0], [269.009888, 21.0], [288.619995, 758.0], [288.667694, 16.0], [288.992096, 213.0], [289.070496, 15.0], [289.122986, 452.0], [289.1763, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 212.1785 Da; putative annotation: N/A; putative formula: C13H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331514", "EXTRACTSCAN": "9975", "SCANS": "9975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06yx-1910200000-b683c458638b5e60e114"}, "peaks": [[59.0135, 57.0], [60.661201, 31.0], [63.3685, 26.0], [71.013603, 88.0], [72.992996, 173.0], [75.008499, 38.0], [85.029297, 176.0], [85.040199, 36.0], [89.0243, 157.0], [95.013496, 35.0], [101.0242, 62.0], [103.003304, 164.0], [113.0243, 556.0], [113.876801, 34.0], [127.0513, 285.0], [129.019501, 41.0], [130.087296, 853.0], [131.035004, 87.0], [133.014099, 63.0], [164.071899, 97.0], [175.024506, 195.0], [183.306198, 36.0], [185.060806, 629.0], [187.007507, 65.0], [193.035294, 999.0], [194.376999, 33.0], [209.252808, 36.0], [268.21701, 38.0], [274.119507, 639.0], [286.387695, 39.0], [290.188202, 70.0], [344.196991, 36.0], [361.224304, 83.0], [365.873108, 34.0], [387.241089, 87.0], [405.207703, 603.0], [405.253113, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 106.0628 Da; putative annotation: N/A; putative formula: C5H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16LM_BESC-234-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run184:scan:2885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331515", "EXTRACTSCAN": "9976", "SCANS": "9976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i6r-7940000000-a4dec96b323f57b13c88"}, "peaks": [[55.0275, 27.0], [57.034, 30.0], [58.005299, 36.0], [59.013199, 142.0], [70.806, 30.0], [71.013397, 636.0], [72.992401, 42.0], [73.0289, 117.0], [73.814697, 28.0], [74.504799, 27.0], [83.013603, 73.0], [85.029198, 185.0], [87.007896, 45.0], [89.0242, 304.0], [95.013603, 45.0], [99.008598, 46.0], [101.024399, 599.0], [105.055702, 107.0], [108.831596, 42.0], [113.0243, 321.0], [119.035103, 184.0], [129.584, 40.0], [143.034897, 49.0], [147.078796, 37.0], [149.044907, 32.0], [158.567902, 33.0], [159.029404, 60.0], [161.045502, 551.0], [207.029999, 37.0], [228.386597, 36.0], [230.001099, 35.0], [267.108612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 244.1311 Da; putative annotation: N/A; putative formula: C12H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_7RF6769_NEG:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331516", "EXTRACTSCAN": "9977", "SCANS": "9977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5910500000-1383017d510bcf9a76e9"}, "peaks": [[58.004601, 17.0], [59.012501, 223.0], [68.9021, 11.0], [71.012497, 160.0], [72.991501, 14.0], [73.028099, 36.0], [85.028198, 12.0], [87.007202, 25.0], [89.023102, 394.0], [101.023102, 394.0], [112.9842, 11.0], [113.023201, 91.0], [119.033699, 506.0], [125.023201, 16.0], [131.033798, 24.0], [143.034103, 49.0], [149.0439, 10.0], [161.044403, 116.0], [165.054001, 15.0], [179.055206, 281.0], [195.065399, 17.0], [221.066406, 113.0], [261.134399, 144.0], [281.0867, 11.0], [377.159698, 24.0], [423.187988, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2S,3R,4R,5R,6S)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-6-methyloxan-3-yl] 3,4,5-trihydroxybenzoate (delta mass: 600.1167 Da; putative annotation: N/A; putative formula: C17H36N2O13P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1199.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3120:scan:245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331517", "EXTRACTSCAN": "9978", "SCANS": "9978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0319031000-d41cca82ad24940de86d"}, "peaks": [[107.013199, 18.0], [121.029503, 18.0], [123.007797, 10.0], [125.024696, 30.0], [139.001999, 15.0], [141.014099, 10.0], [151.003494, 126.0], [163.002502, 17.0], [169.015198, 75.0], [178.997604, 71.0], [192.996902, 18.0], [214.007202, 11.0], [255.028397, 14.0], [257.038605, 17.0], [271.020111, 29.0], [273.038788, 14.0], [283.027496, 13.0], [297.059998, 19.0], [299.022888, 22.0], [300.027588, 76.0], [301.036499, 999.0], [302.04129, 137.0], [447.09021, 47.0], [599.10498, 410.0], [600.109314, 69.0], [601.116516, 14.0], [621.080322, 109.0], [622.089294, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 294.1827 Da; putative annotation: N/A; putative formula: C17H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-ACR24d:scan:6784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331518", "EXTRACTSCAN": "9979", "SCANS": "9979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7910400000-594ec8f75832af711a50"}, "peaks": [[50.809299, 24.0], [50.811501, 41.0], [58.028099, 19.0], [59.012199, 838.0], [65.262802, 12.0], [71.012199, 317.0], [72.991302, 17.0], [73.027802, 130.0], [74.023102, 16.0], [83.0121, 50.0], [84.0439, 21.0], [85.027802, 50.0], [87.007004, 31.0], [88.2873, 12.0], [89.022598, 99.0], [92.189003, 52.0], [95.0121, 18.0], [96.958199, 20.0], [99.043701, 15.0], [99.079697, 14.0], [101.022697, 210.0], [101.070396, 35.0], [106.064201, 16.0], [107.023598, 17.0], [109.039299, 40.0], [111.007401, 14.0], [113.023003, 105.0], [115.049896, 17.0], [119.033203, 21.0], [127.049797, 723.0], [128.033997, 187.0], [131.033493, 20.0], [143.033997, 18.0], [145.060394, 612.0], [161.044006, 30.0], [182.154007, 40.0], [210.149307, 53.0], [211.132706, 24.0], [223.965607, 14.0], [245.054199, 18.0], [249.196594, 147.0], [277.191986, 32.0], [295.202515, 67.0], [307.376404, 14.0], [411.214813, 15.0], [413.240997, 19.0], [439.282593, 71.0], [449.127197, 17.0], [457.196991, 18.0], [457.291901, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 278.2242 Da; putative annotation: N/A; putative formula: C18H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:13061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331519", "EXTRACTSCAN": "9980", "SCANS": "9980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7941100000-70f7050762236a0e3a7b"}, "peaks": [[51.0518, 97.0], [59.694599, 88.0], [60.802799, 78.0], [61.7047, 88.0], [71.013298, 142.0], [71.481201, 87.0], [72.943901, 85.0], [75.008301, 523.0], [81.047897, 83.0], [85.028999, 99.0], [85.541298, 87.0], [87.008202, 151.0], [90.202103, 83.0], [99.008598, 169.0], [102.628197, 89.0], [112.985802, 143.0], [113.581299, 96.0], [129.019302, 249.0], [132.695297, 91.0], [136.360199, 91.0], [138.856705, 92.0], [159.0298, 106.0], [171.0233, 88.0], [177.040405, 999.0], [178.043396, 165.0], [211.7146, 91.0], [277.217194, 594.0], [278.220886, 120.0], [285.144989, 99.0], [295.246307, 187.0], [385.313904, 254.0], [423.112915, 111.0], [435.622803, 110.0], [455.265015, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100547 D-Glucose-6-phosphate|G6P|Glc-6P|D(+)-Glucopyranose 6-phosphate|Robison ester|D-Glucose 6-phosphate (delta mass: 79.9963 Da; putative annotation: N/A; putative formula: C3HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S3-0803-NEG:scan:1169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331520", "EXTRACTSCAN": "9981", "SCANS": "9981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bn-9487000000-a008c370d4ba124073fb"}, "peaks": [[78.961403, 505.0], [96.972099, 999.0], [138.982193, 72.0], [138.994293, 17.0], [150.987198, 65.0], [158.929001, 356.0], [168.997803, 60.0], [176.942398, 184.0], [195.013107, 10.0], [204.999893, 53.0], [213.022293, 32.0], [223.007507, 320.0], [230.954407, 11.0], [241.020493, 823.0], [259.033905, 204.0], [320.987701, 403.0], [339.001587, 833.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 410.1219 Da; putative annotation: N/A; putative formula: C22H23N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:7129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331521", "EXTRACTSCAN": "9982", "SCANS": "9982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6971200000-cbac1acf4b83d0e773b9"}, "peaks": [[59.012699, 488.0], [71.013, 346.0], [89.0233, 578.0], [113.023201, 250.0], [114.054604, 164.0], [116.103897, 134.0], [128.034195, 224.0], [131.033997, 165.0], [137.130295, 139.0], [149.045898, 219.0], [163.039093, 400.0], [185.091797, 277.0], [205.050903, 154.0], [222.849503, 151.0], [235.061493, 999.0], [295.0802, 246.0], [397.245209, 415.0], [469.269501, 328.0], [478.121307, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 608.1907 Da; putative annotation: N/A; putative formula: C33H28N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331522", "EXTRACTSCAN": "9983", "SCANS": "9983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008i-5900010000-0b510e0f57e4d7f7358e"}, "peaks": [[59.013, 336.0], [71.013, 880.0], [73.028801, 360.0], [85.028702, 439.0], [89.023499, 585.0], [101.023399, 832.0], [113.023499, 594.0], [128.034302, 778.0], [131.034195, 999.0], [131.070694, 684.0], [136.898102, 249.0], [149.983398, 358.0], [263.076599, 317.0], [336.019714, 266.0], [455.856995, 280.0], [501.664612, 282.0], [572.530212, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 384.1543 Da; putative annotation: N/A; putative formula: C18H28N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331523", "EXTRACTSCAN": "9984", "SCANS": "9984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9512100000-0ee038fe0f7edd4a62e1"}, "peaks": [[59.012901, 483.0], [61.9874, 474.0], [71.012802, 999.0], [79.357498, 222.0], [79.9366, 243.0], [87.007797, 608.0], [89.023399, 800.0], [101.023598, 693.0], [113.023903, 395.0], [128.034195, 373.0], [131.034302, 747.0], [220.585693, 738.0], [306.2005, 369.0], [311.462006, 340.0], [371.229187, 497.0], [443.252686, 726.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 644.2183 Da; putative annotation: N/A; putative formula: C37H41O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:6029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331524", "EXTRACTSCAN": "9985", "SCANS": "9985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-4911210000-d09d3b197251efe87f30"}, "peaks": [[59.012798, 270.0], [60.268799, 241.0], [71.013, 330.0], [89.0233, 370.0], [101.024399, 266.0], [113.023201, 587.0], [128.034302, 999.0], [131.033997, 546.0], [198.183594, 243.0], [222.233505, 305.0], [254.484299, 226.0], [309.118988, 423.0], [423.154999, 296.0], [441.163208, 335.0], [573.206421, 372.0], [702.20343, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 176.0448 Da; putative annotation: N/A; putative formula: C6H4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_P:scan:774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331525", "EXTRACTSCAN": "9986", "SCANS": "9986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-7962000000-8553b2b0051cb491b4cf"}, "peaks": [[50.8857, 13.0], [57.0336, 21.0], [59.013, 229.0], [61.987701, 63.0], [71.0131, 94.0], [71.497299, 14.0], [72.992302, 32.0], [74.316299, 16.0], [75.008202, 181.0], [79.957001, 64.0], [85.0289, 447.0], [87.008499, 81.0], [89.024002, 40.0], [95.013397, 185.0], [96.959999, 24.0], [98.746101, 15.0], [99.008499, 179.0], [100.848099, 17.0], [103.003899, 30.0], [107.049896, 301.0], [112.985397, 18.0], [113.0243, 999.0], [114.027603, 21.0], [115.003502, 34.0], [117.0196, 91.0], [124.007401, 131.0], [129.019608, 68.0], [143.174896, 16.0], [146.961105, 21.0], [167.458496, 15.0], [168.080902, 19.0], [173.043594, 16.0], [174.062698, 18.0], [175.024506, 219.0], [198.017197, 38.0], [216.027802, 438.0], [234.950104, 18.0], [269.046509, 38.0], [270.048187, 128.0], [271.05719, 28.0], [283.082001, 592.0], [284.016205, 88.0], [284.087097, 25.0], [292.122406, 158.0], [306.139099, 27.0], [350.006287, 27.0], [350.127808, 64.0], [350.165192, 291.0], [351.010712, 22.0], [351.165802, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 186.0788 Da; putative annotation: N/A; putative formula: C11H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:3461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331526", "EXTRACTSCAN": "9987", "SCANS": "9987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1902000000-be4361ffd7d6d8441d2d"}, "peaks": [[60.160702, 35.0], [65.860001, 41.0], [69.867798, 36.0], [72.101097, 40.0], [76.205399, 39.0], [79.273201, 32.0], [95.651001, 37.0], [104.064102, 35.0], [116.0504, 95.0], [117.054298, 42.0], [128.050903, 117.0], [130.065994, 170.0], [158.044601, 35.0], [158.047501, 20.0], [158.061203, 999.0], [159.094299, 41.0], [173.150299, 30.0], [195.913498, 35.0], [201.068802, 52.0], [215.101807, 65.0], [287.088898, 48.0], [344.138794, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-cis-p-Coumaroyltyrosine (delta mass: 849.3699 Da; putative annotation: N/A; putative formula: C45H51N7O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1175.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8305:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331527", "EXTRACTSCAN": "9988", "SCANS": "9988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0869000000-aefb29417a1f668d79f9"}, "peaks": [[100.002403, 15.0], [119.049103, 343.0], [120.055901, 16.0], [134.059692, 14.0], [145.0289, 427.0], [147.046295, 11.0], [163.038193, 162.0], [180.064896, 79.0], [206.0448, 728.0], [207.050201, 36.0], [282.1138, 11.0], [326.103394, 999.0], [327.103485, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 1189.5644 Da; putative annotation: N/A; putative formula: C62H75N15O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1782.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C6_RC6_01_8480:scan:347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331528", "EXTRACTSCAN": "9989", "SCANS": "9989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0020290000-c816775e66d8c495629a"}, "peaks": [[101.023598, 15.0], [115.039398, 19.0], [131.035004, 14.0], [143.036804, 12.0], [149.048401, 12.0], [218.030106, 14.0], [233.071503, 19.0], [299.166687, 379.0], [300.164001, 34.0], [461.218811, 389.0], [462.220398, 65.0], [593.260376, 999.0], [594.265686, 327.0], [595.260498, 26.0], [595.310303, 12.0], [615.244019, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 194.0393 Da; putative annotation: N/A; putative formula: C12H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331529", "EXTRACTSCAN": "9990", "SCANS": "9990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9560000000-7a89d94411a515e52bb2"}, "peaks": [[55.018799, 35.0], [57.0345, 18.0], [58.006001, 40.0], [59.010502, 23.0], [59.013901, 477.0], [70.245903, 11.0], [71.014, 489.0], [72.993202, 63.0], [73.029602, 55.0], [83.014, 41.0], [85.029602, 112.0], [86.3507, 11.0], [87.009003, 17.0], [89.024498, 369.0], [93.624199, 12.0], [95.014, 24.0], [99.0084, 13.0], [101.024597, 297.0], [113.024399, 173.0], [119.035004, 172.0], [121.050797, 191.0], [122.032204, 12.0], [131.034897, 20.0], [143.034698, 44.0], [159.030197, 23.0], [161.045502, 140.0], [179.050797, 84.0], [211.670807, 12.0], [213.120193, 12.0], [283.063599, 245.0], [283.224609, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084493:GNPS00004_H4_n:scan:18", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331530", "EXTRACTSCAN": "9991", "SCANS": "9991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-1900000000-52e66044ff8cc8f5dda5"}, "peaks": [[51.0849, 21.0], [51.187901, 21.0], [51.8041, 25.0], [59.221401, 26.0], [65.796799, 26.0], [65.798599, 24.0], [74.922897, 24.0], [87.9207, 25.0], [89.892303, 26.0], [91.017303, 38.0], [93.033302, 54.0], [95.350502, 28.0], [106.041199, 149.0], [107.048798, 999.0], [108.020203, 67.0], [120.378899, 27.0], [121.028397, 144.0], [143.581604, 31.0], [149.385193, 29.0], [151.038605, 695.0], [158.950394, 46.0], [172.965897, 178.0], [173.020996, 102.0], [192.928299, 55.0], [195.384903, 38.0], [198.981003, 49.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 130.0263 Da; putative annotation: N/A; putative formula: C5H6O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331531", "EXTRACTSCAN": "9992", "SCANS": "9992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1920000000-8dca047cf6db86d9f0d5"}, "peaks": [[57.033199, 18.0], [59.012501, 59.0], [71.012497, 24.0], [72.9916, 13.0], [75.007401, 40.0], [85.028099, 43.0], [87.007401, 27.0], [89.023102, 25.0], [101.023102, 12.0], [123.0439, 180.0], [129.018005, 15.0], [135.044098, 17.0], [137.023102, 66.0], [149.023193, 14.0], [150.030899, 27.0], [151.038895, 999.0], [179.034195, 12.0], [223.060699, 44.0], [253.071899, 11.0], [299.076904, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5S-Hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:4426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331532", "EXTRACTSCAN": "9993", "SCANS": "9993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-2439000000-1272cc37a10bf64b837f"}, "peaks": [[57.0345, 53.0], [58.021702, 26.0], [59.013699, 400.0], [65.300201, 24.0], [66.844299, 26.0], [85.726097, 28.0], [90.946999, 28.0], [115.040001, 999.0], [115.685402, 23.0], [120.186798, 24.0], [126.551498, 26.0], [182.984207, 32.0], [203.180603, 219.0], [205.334106, 26.0], [233.428207, 26.0], [256.903015, 26.0], [257.2276, 477.0], [260.317413, 28.0], [276.881409, 27.0], [301.217407, 747.0], [319.227814, 894.0], [387.215515, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 630.8797 Da; putative annotation: N/A; putative formula: C23H13N5OS8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.915000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_QC_Neg_MS2_rep1:scan:2136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331533", "EXTRACTSCAN": "9994", "SCANS": "9994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-6905000030-40f4bfe95c41f5f743ca"}, "peaks": [[59.013302, 108.0], [69.302101, 14.0], [69.304199, 13.0], [71.013496, 169.0], [72.990601, 18.0], [72.992798, 147.0], [73.029198, 28.0], [75.006203, 22.0], [75.008499, 138.0], [83.013397, 15.0], [85.029404, 295.0], [87.008698, 79.0], [89.024399, 81.0], [91.491203, 11.0], [91.494301, 37.0], [95.014, 46.0], [99.008904, 109.0], [101.024498, 49.0], [103.003899, 127.0], [113.024597, 675.0], [114.027603, 20.0], [115.003799, 52.0], [117.019501, 36.0], [129.019608, 37.0], [131.035095, 72.0], [133.014297, 31.0], [157.014297, 41.0], [163.024994, 13.0], [175.024902, 186.0], [193.0354, 476.0], [194.038406, 15.0], [235.046005, 40.0], [261.061493, 16.0], [289.056885, 61.0], [333.046997, 26.0], [351.057312, 999.0], [352.059998, 64.0], [471.348785, 15.0], [647.38147, 17.0], [823.413513, 809.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 46.0049 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096893_n:scan:1029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331534", "EXTRACTSCAN": "9995", "SCANS": "9995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-9603200000-d11c7b041f3a1271f6c6"}, "peaks": [[53.3988, 36.0], [55.494099, 30.0], [59.009602, 50.0], [59.012402, 720.0], [63.697601, 31.0], [71.012299, 523.0], [73.028099, 88.0], [74.230499, 33.0], [85.027901, 121.0], [87.007004, 44.0], [89.022903, 726.0], [95.012604, 42.0], [98.300499, 33.0], [99.007301, 45.0], [99.847298, 34.0], [100.210297, 34.0], [101.022903, 574.0], [112.9842, 82.0], [113.022903, 334.0], [119.033501, 301.0], [121.118301, 33.0], [137.0233, 58.0], [137.912003, 34.0], [143.0336, 84.0], [161.044601, 101.0], [179.055099, 77.0], [195.066193, 41.0], [200.947296, 39.0], [202.098495, 38.0], [251.091599, 41.0], [295.134796, 116.0], [313.144714, 999.0], [329.139313, 79.0], [437.583008, 36.0], [466.800415, 43.0], [475.197296, 736.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 142.0994 Da; putative annotation: N/A; putative formula: C8H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331535", "EXTRACTSCAN": "9996", "SCANS": "9996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9400000000-5082c47820b3a5a4c048"}, "peaks": [[53.027, 47.0], [56.307098, 66.0], [56.876202, 47.0], [59.012901, 999.0], [62.6539, 46.0], [68.250099, 54.0], [71.0131, 126.0], [71.8424, 52.0], [72.9925, 281.0], [72.995697, 50.0], [73.028801, 105.0], [85.0289, 190.0], [89.023804, 200.0], [101.0243, 185.0], [103.039803, 140.0], [113.761597, 58.0], [114.999702, 67.0], [117.017998, 59.0], [119.034897, 116.0], [141.0923, 319.0], [146.684692, 72.0], [180.839401, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 274.0699 Da; putative annotation: N/A; putative formula: C12H18O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH4-0803-NEG:scan:1683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331536", "EXTRACTSCAN": "9997", "SCANS": "9997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-52fa5a50ec6c8ac31dda"}, "peaks": [[96.9701, 34.0], [110.985703, 17.0], [168.990097, 10.0], [199.003403, 22.0], [241.014893, 38.0], [259.025208, 381.0], [272.172699, 10.0], [273.040497, 999.0], [533.05249, 12.0], [533.068726, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 212.0714 Da; putative annotation: N/A; putative formula: C9H13N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_C:scan:1941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331537", "EXTRACTSCAN": "9998", "SCANS": "9998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0190000000-6304841fbcabb0b2d030"}, "peaks": [[72.007599, 24.0], [123.0439, 11.0], [134.036194, 15.0], [135.043793, 16.0], [149.059494, 13.0], [150.054993, 25.0], [175.042801, 11.0], [193.050095, 94.0], [210.076797, 999.0], [211.0802, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_M_Neg_MS2_rep3:scan:238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331538", "EXTRACTSCAN": "9999", "SCANS": "9999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kxr-9830000000-9c94876c4297766964a5"}, "peaks": [[55.018501, 48.0], [58.0294, 87.0], [59.013401, 962.0], [61.9879, 47.0], [71.013298, 338.0], [74.0242, 109.0], [78.918297, 571.0], [78.958397, 999.0], [79.956802, 95.0], [80.916199, 144.0], [80.9645, 237.0], [82.029198, 51.0], [83.013298, 52.0], [85.028801, 73.0], [87.008102, 50.0], [88.039597, 130.0], [89.023697, 208.0], [96.959198, 273.0], [96.968803, 165.0], [100.036301, 48.0], [100.039497, 569.0], [101.023499, 583.0], [110.974998, 57.0], [110.984398, 135.0], [116.030197, 49.0], [116.0345, 858.0], [119.034203, 573.0], [129.866592, 159.0], [130.050507, 66.0], [130.874695, 77.0], [142.050293, 128.0], [146.045105, 62.0], [152.9953, 82.0], [160.060699, 115.0], [164.986099, 49.0], [173.816803, 58.0], [176.816406, 278.0], [176.857895, 319.0], [178.277298, 160.0], [182.021606, 54.0], [194.091797, 55.0], [204.830399, 130.0], [219.843994, 209.0], [219.854401, 101.0], [220.053299, 72.0], [220.081299, 241.0], [255.733398, 95.0], [256.0578, 585.0], [256.080505, 78.0], [256.093292, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin2:scan:676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331539", "EXTRACTSCAN": "10000", "SCANS": "10000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-2900000000-92fbd4a2e97534f64e6c"}, "peaks": [[57.0336, 103.0], [58.005001, 47.0], [59.012798, 36.0], [67.715698, 11.0], [71.013, 45.0], [72.992104, 30.0], [79.054298, 14.0], [79.753998, 11.0], [85.028503, 51.0], [87.007599, 48.0], [89.023399, 15.0], [95.0494, 14.0], [97.064903, 104.0], [99.007797, 51.0], [99.257599, 12.0], [101.0233, 28.0], [111.007797, 54.0], [112.9739, 11.0], [113.059502, 15.0], [123.080101, 28.0], [125.059998, 37.0], [127.064499, 16.0], [127.0755, 432.0], [129.018494, 162.0], [135.167496, 14.0], [141.091202, 147.0], [147.029007, 26.0], [154.927704, 21.0], [155.070496, 19.0], [185.081406, 999.0], [222.1819, 44.0], [227.091293, 24.0], [239.092102, 19.0], [259.22171, 13.0], [274.980499, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 196.1462 Da; putative annotation: N/A; putative formula: C12H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:11135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331540", "EXTRACTSCAN": "10001", "SCANS": "10001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9503000000-cc417f91508fefbeffd4"}, "peaks": [[57.033901, 16.0], [57.0998, 13.0], [59.013199, 846.0], [60.016499, 19.0], [68.306099, 15.0], [71.011299, 21.0], [71.013298, 470.0], [72.9925, 22.0], [73.0289, 29.0], [75.533501, 17.0], [79.301003, 15.0], [83.013298, 18.0], [85.029099, 86.0], [86.1847, 14.0], [87.008202, 23.0], [88.306396, 15.0], [89.024101, 591.0], [90.027397, 35.0], [91.914497, 18.0], [95.013496, 23.0], [101.021202, 29.0], [101.0243, 472.0], [102.027496, 32.0], [102.956596, 21.0], [113.024399, 235.0], [119.034897, 183.0], [131.035202, 19.0], [167.523697, 20.0], [170.318298, 16.0], [195.138794, 264.0], [196.142105, 25.0], [212.058502, 16.0], [213.149506, 75.0], [217.804504, 18.0], [279.691895, 17.0], [327.742188, 18.0], [375.202209, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3'-monophosphate (delta mass: 67.992 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF12-11132018-2:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331541", "EXTRACTSCAN": "10002", "SCANS": "10002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-2479200000-dd032001d19dc08d67a3"}, "peaks": [[78.960999, 500.0], [96.967796, 150.0], [118.819, 150.0], [134.052307, 350.0], [137.675507, 150.0], [150.964493, 150.0], [170.895996, 150.0], [192.987503, 150.0], [206.927002, 150.0], [207.057007, 150.0], [209.783798, 150.0], [211.006302, 350.0], [215.998001, 150.0], [221.045898, 150.0], [222.905197, 150.0], [232.979401, 150.0], [253.995895, 150.0], [266.991089, 150.0], [278.081512, 150.0], [306.543701, 150.0], [324.839508, 150.0], [332.769592, 150.0], [346.064209, 999.0], [349.172699, 150.0], [349.547302, 150.0], [350.017303, 150.0], [368.049988, 150.0], [395.917389, 150.0], [413.897614, 150.0], [414.041199, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 266.1515 Da; putative annotation: N/A; putative formula: C15H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16LM_BESC-234-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run184:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331542", "EXTRACTSCAN": "10003", "SCANS": "10003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kk-6900200000-80fa18b3952c35312a49"}, "peaks": [[58.0051, 23.0], [59.013199, 234.0], [71.013298, 335.0], [72.992401, 25.0], [73.028801, 22.0], [83.013397, 10.0], [85.029297, 37.0], [87.008598, 32.0], [89.0242, 738.0], [101.024399, 352.0], [113.0243, 101.0], [119.034798, 79.0], [121.029297, 39.0], [125.024399, 18.0], [131.034897, 341.0], [143.035004, 12.0], [149.045502, 999.0], [191.056, 186.0], [235.134399, 39.0], [251.078003, 22.0], [253.109604, 11.0], [293.090302, 15.0], [311.097198, 26.0], [415.201691, 701.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,8-Dihydroxy-6-methoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 176.0478 Da; putative annotation: N/A; putative formula: C3H8N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:8056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331543", "EXTRACTSCAN": "10004", "SCANS": "10004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000000-77d47a0f730c48e23d8b"}, "peaks": [[206.993805, 15.0], [208.000397, 16.0], [222.0159, 16.0], [223.023697, 36.0], [367.066315, 29.0], [370.053192, 13.0], [385.076996, 999.0], [386.080109, 67.0], [399.09259, 45.0], [546.101318, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of octopamine - 30.0 eV (delta mass: 11.9991 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "164.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample5_1295_SN_1LNEG:scan:1756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331544", "EXTRACTSCAN": "10005", "SCANS": "10005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-adca8ca7b4749c3bc15d"}, "peaks": [[93.033096, 11.0], [106.065201, 113.0], [118.065201, 105.0], [120.044197, 29.0], [120.052597, 11.0], [134.060196, 999.0], [136.0755, 12.0], [146.060196, 106.0], [164.033401, 11.0], [164.070801, 375.0], [164.106003, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 46.0414 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:083_p3_120min_VM_UR_Claudia_r1_DDA_NEG:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331545", "EXTRACTSCAN": "10006", "SCANS": "10006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9430000000-b7cc526912112f532d5e"}, "peaks": [[53.466801, 39.0], [53.474899, 66.0], [53.478001, 95.0], [53.4804, 37.0], [53.482601, 39.0], [53.4855, 61.0], [53.488499, 84.0], [53.492599, 34.0], [53.495602, 44.0], [53.496899, 43.0], [53.499802, 78.0], [53.5037, 79.0], [53.506001, 95.0], [53.508801, 38.0], [53.511299, 43.0], [53.520699, 34.0], [53.526501, 36.0], [53.528599, 55.0], [53.532299, 46.0], [53.533001, 46.0], [53.540199, 44.0], [53.545601, 50.0], [53.556801, 48.0], [53.5681, 47.0], [53.579498, 33.0], [57.034801, 41.0], [68.683899, 47.0], [68.695, 42.0], [68.701103, 56.0], [68.718399, 35.0], [68.721603, 57.0], [68.754402, 35.0], [75.008904, 320.0], [85.029602, 404.0], [85.354599, 37.0], [91.462799, 38.0], [91.486397, 40.0], [91.542603, 35.0], [95.013901, 107.0], [113.024399, 412.0], [120.257401, 33.0], [129.019394, 264.0], [143.115997, 33.0], [157.014008, 284.0], [159.065994, 69.0], [161.045197, 60.0], [190.843796, 34.0], [191.041702, 35.0], [200.868698, 39.0], [203.055695, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (7-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl .beta.-D-glucopyranoside (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331546", "EXTRACTSCAN": "10007", "SCANS": "10007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-5229060000-aeedf75b96d335e3bbdf"}, "peaks": [[57.4189, 38.0], [59.012798, 183.0], [60.408699, 39.0], [61.623402, 40.0], [63.317501, 39.0], [65.552101, 38.0], [66.690697, 40.0], [71.012802, 95.0], [85.028397, 82.0], [89.0233, 154.0], [101.0233, 170.0], [110.6483, 41.0], [113.023102, 61.0], [155.946594, 44.0], [158.626907, 36.0], [206.785797, 55.0], [209.030106, 44.0], [215.579498, 47.0], [215.592804, 154.0], [299.749298, 44.0], [303.497192, 86.0], [303.516205, 49.0], [326.114807, 54.0], [329.139496, 66.0], [344.12619, 160.0], [359.149994, 843.0], [367.703094, 41.0], [521.202576, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 119.9587 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:1597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331547", "EXTRACTSCAN": "10008", "SCANS": "10008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9471000000-597adab482ab3ed76850"}, "peaks": [[78.071198, 19.0], [78.958, 193.0], [82.100502, 21.0], [84.663399, 22.0], [89.113197, 21.0], [95.743202, 23.0], [96.968597, 921.0], [99.883003, 24.0], [102.603104, 19.0], [118.997597, 32.0], [138.979202, 60.0], [162.934097, 21.0], [168.990097, 65.0], [170.417404, 24.0], [193.680298, 24.0], [198.9077, 33.0], [198.917297, 219.0], [199.000305, 119.0], [217.554398, 48.0], [259.021912, 999.0], [292.222992, 27.0], [303.507111, 49.0], [378.98291, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 171.1336 Da; putative annotation: N/A; putative formula: C4H13N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331548", "EXTRACTSCAN": "10009", "SCANS": "10009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-4902000000-8c6a91682d5ba9465b94"}, "peaks": [[50.440701, 99.0], [59.0135, 264.0], [75.008598, 180.0], [82.0354, 113.0], [85.024399, 111.0], [85.029404, 542.0], [86.0327, 120.0], [92.064301, 192.0], [95.013496, 170.0], [99.009003, 131.0], [108.939499, 133.0], [113.0243, 999.0], [114.027603, 511.0], [169.1241, 444.0], [170.126602, 868.0], [175.025497, 149.0], [188.176804, 158.0], [188.726807, 112.0], [192.988297, 119.0], [215.938004, 141.0], [315.143005, 133.0], [346.167206, 946.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 151.9487 Da; putative annotation: N/A; putative formula: C6HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.984000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331549", "EXTRACTSCAN": "10010", "SCANS": "10010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-a8e990a5100c2ad6b7e7"}, "peaks": [[51.779301, 24.0], [59.0135, 32.0], [72.992897, 78.0], [85.029404, 21.0], [89.0243, 50.0], [92.064697, 42.0], [103.003403, 67.0], [113.0243, 97.0], [131.035004, 50.0], [192.973007, 258.0], [193.035294, 999.0], [249.613495, 23.0], [255.134796, 23.0], [261.023499, 114.0], [314.062408, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-O-Methylguanosine (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_VC6T2:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331550", "EXTRACTSCAN": "10011", "SCANS": "10011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0390000000-b7818422d624f4f722b6"}, "peaks": [[133.014999, 35.0], [150.041, 291.0], [164.058304, 155.0], [206.069107, 87.0], [296.099213, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclopiazonic acid///alpha-cyclopiazonic acid CollisionEnergy:205060 (delta mass: 136.0161 Da; putative annotation: N/A; putative formula: C7H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:3108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331551", "EXTRACTSCAN": "10012", "SCANS": "10012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005m-2924600000-1c626a1861a5dc801ad3"}, "peaks": [[83.012299, 290.0], [83.694702, 34.0], [86.256599, 39.0], [90.250198, 29.0], [98.023201, 113.0], [138.018295, 81.0], [140.034103, 829.0], [154.065506, 183.0], [180.065598, 480.0], [190.050201, 71.0], [192.080994, 80.0], [218.097794, 102.0], [246.092407, 389.0], [310.479004, 39.0], [335.140808, 672.0], [336.56311, 37.0], [373.155304, 120.0], [385.158905, 48.0], [403.127686, 57.0], [427.166199, 999.0], [443.164307, 43.0], [471.154785, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 190.0472 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E9:scan:59", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331552", "EXTRACTSCAN": "10013", "SCANS": "10013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009j-9700000000-6492a04122050238fb16"}, "peaks": [[53.866299, 45.0], [53.899601, 44.0], [57.5872, 49.0], [59.0131, 332.0], [69.034103, 58.0], [71.013199, 469.0], [72.992401, 506.0], [73.0289, 271.0], [75.008301, 203.0], [76.380203, 56.0], [83.013199, 70.0], [85.028999, 472.0], [87.0084, 146.0], [87.044701, 135.0], [89.023903, 382.0], [96.959702, 999.0], [97.029297, 144.0], [98.937897, 61.0], [98.955803, 108.0], [101.024399, 259.0], [103.6464, 58.0], [105.019501, 78.0], [111.009003, 94.0], [113.0243, 555.0], [115.003601, 69.0], [115.040199, 156.0], [121.766197, 63.0], [129.019608, 218.0], [131.034897, 530.0], [133.014297, 97.0], [147.029907, 85.0], [157.014099, 128.0], [159.030106, 356.0], [161.045395, 93.0], [175.024704, 603.0], [177.040497, 100.0], [207.032898, 70.0], [216.908905, 92.0], [218.904495, 149.0], [339.095612, 341.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 323.2587 Da; putative annotation: N/A; putative formula: C18H33N3O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:2976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331553", "EXTRACTSCAN": "10014", "SCANS": "10014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1920100000-90b8084ed8dbcf66b88c"}, "peaks": [[59.0131, 14.0], [69.034103, 26.0], [71.013199, 26.0], [78.958702, 370.0], [81.033997, 14.0], [85.029198, 118.0], [95.013802, 107.0], [97.029602, 19.0], [108.021698, 494.0], [109.029503, 225.0], [113.0243, 19.0], [122.001099, 22.0], [123.008698, 97.0], [133.020203, 20.0], [133.029602, 246.0], [134.037003, 12.0], [135.045197, 162.0], [140.011703, 93.0], [152.011505, 291.0], [152.997498, 22.0], [153.019394, 669.0], [161.024506, 610.0], [179.035294, 35.0], [196.037704, 129.0], [214.049393, 16.0], [237.256195, 12.0], [279.232788, 999.0], [285.241699, 13.0], [315.071503, 27.0], [323.077911, 28.0], [476.278015, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7,10-Dihydroxy-9,14-dimethoxy-2-methyl-3,4,5,6-tetrahydro-2H,8H-2,6-epoxyoxocino[3,2-b]xanthen-8-one (delta mass: 111.9832 Da; putative annotation: N/A; putative formula: C3HN2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:1340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331554", "EXTRACTSCAN": "10015", "SCANS": "10015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009100000-cf748caf89448ac5c279"}, "peaks": [[51.4161, 28.0], [60.260502, 27.0], [102.954597, 33.0], [134.3022, 37.0], [188.9048, 36.0], [304.783295, 35.0], [313.036194, 100.0], [326.042114, 56.0], [341.066711, 410.0], [369.060608, 162.0], [384.085114, 477.0], [399.10849, 999.0], [448.839691, 34.0], [464.043091, 38.0], [464.39389, 40.0], [479.064514, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331555", "EXTRACTSCAN": "10016", "SCANS": "10016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4290100000-d0b643390a4ca61bf436"}, "peaks": [[52.151299, 35.0], [59.012402, 184.0], [65.686203, 28.0], [71.012398, 210.0], [85.028503, 39.0], [89.023003, 212.0], [91.865402, 53.0], [101.023201, 178.0], [113.023102, 106.0], [119.0336, 110.0], [133.091003, 36.0], [148.955704, 51.0], [153.581207, 42.0], [213.5336, 38.0], [257.081909, 999.0], [257.108093, 74.0], [262.916687, 44.0], [275.092194, 250.0], [278.304199, 42.0], [278.914886, 245.0], [437.144104, 265.0], [448.118408, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 409.3223 Da; putative annotation: N/A; putative formula: C23H44N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098391_n:scan:1970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331556", "EXTRACTSCAN": "10017", "SCANS": "10017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9520100000-c11d29de29a1e5ff56ab"}, "peaks": [[59.012402, 999.0], [59.702202, 132.0], [71.012398, 535.0], [80.489799, 122.0], [85.027802, 177.0], [89.0233, 847.0], [101.023003, 356.0], [112.984299, 607.0], [113.0233, 292.0], [119.0336, 328.0], [131.0336, 174.0], [209.296906, 171.0], [223.462006, 157.0], [225.222107, 171.0], [270.244507, 199.0], [276.878387, 173.0], [408.316315, 216.0], [459.389191, 175.0], [588.378784, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 45.9232 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run717:scan:1585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331557", "EXTRACTSCAN": "10018", "SCANS": "10018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900700000-7389a7e50db591c77d34"}, "peaks": [[71.013802, 23.0], [83.050201, 80.0], [93.034599, 10.0], [101.024399, 29.0], [109.029602, 38.0], [111.045197, 221.0], [113.024498, 34.0], [121.029602, 16.0], [123.045197, 338.0], [137.024399, 131.0], [155.035004, 329.0], [159.029907, 12.0], [161.045593, 239.0], [273.098114, 37.0], [285.098114, 82.0], [317.088013, 105.0], [423.129608, 999.0], [423.159088, 10.0], [423.181091, 11.0], [469.05249, 13.0], [469.135193, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 160.0737 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-SA3-CC:scan:4544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331558", "EXTRACTSCAN": "10019", "SCANS": "10019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9610000000-722e2dee9050f42088be"}, "peaks": [[59.012299, 999.0], [59.473099, 90.0], [64.589798, 86.0], [66.999199, 78.0], [71.012299, 879.0], [72.9916, 138.0], [73.027901, 273.0], [85.028, 124.0], [89.022903, 648.0], [92.107101, 117.0], [92.112, 107.0], [101.023003, 771.0], [101.351898, 110.0], [105.018204, 165.0], [109.8937, 87.0], [113.022903, 313.0], [116.873802, 107.0], [119.0336, 255.0], [124.416901, 92.0], [130.335602, 92.0], [135.065094, 324.0], [161.044693, 220.0], [179.054398, 126.0], [239.841599, 103.0], [297.119995, 448.0], [300.762787, 97.0], [339.1297, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 81.9983 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "804.511000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:13745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331559", "EXTRACTSCAN": "10020", "SCANS": "10020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1119100100-0f531889d09f5b510331"}, "peaks": [[59.012402, 44.0], [78.957497, 99.0], [140.009995, 65.0], [152.994003, 28.0], [196.036407, 51.0], [205.194305, 20.0], [239.236404, 28.0], [255.231003, 24.0], [259.241302, 82.0], [303.230713, 999.0], [304.234497, 35.0], [327.231293, 11.0], [418.269409, 45.0], [436.279999, 125.0], [722.509094, 202.0], [723.512085, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 334.0139 Da; putative annotation: N/A; putative formula: C7H14N2O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:10967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331560", "EXTRACTSCAN": "10021", "SCANS": "10021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2948000000-c2afa7ebee61e80ec2ca"}, "peaks": [[55.631199, 53.0], [56.044201, 49.0], [62.740898, 52.0], [83.049797, 259.0], [87.454903, 57.0], [95.215401, 61.0], [103.928703, 57.0], [104.4618, 58.0], [109.029404, 78.0], [111.225098, 50.0], [114.194603, 65.0], [121.029503, 341.0], [125.0243, 67.0], [132.338104, 65.0], [132.726303, 57.0], [134.267303, 55.0], [143.2061, 67.0], [147.045303, 165.0], [147.1716, 63.0], [163.307907, 64.0], [169.014099, 104.0], [171.066299, 81.0], [174.522202, 59.0], [179.071106, 156.0], [183.000504, 68.0], [205.087006, 724.0], [206.090103, 66.0], [219.599701, 61.0], [296.328308, 59.0], [300.026886, 305.0], [301.033997, 128.0], [327.123688, 999.0], [328.126587, 229.0], [547.14563, 78.0], [548.151794, 67.0], [641.197998, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 208.0115 Da; putative annotation: N/A; putative formula: C10H9OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_16:scan:5459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331561", "EXTRACTSCAN": "10022", "SCANS": "10022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h53-4921000000-ae94d49dde44287bca09"}, "peaks": [[59.012699, 353.0], [68.995003, 35.0], [71.012703, 406.0], [72.991898, 190.0], [73.028397, 62.0], [74.023804, 53.0], [85.028397, 169.0], [87.0075, 86.0], [89.0233, 999.0], [98.023903, 51.0], [101.023201, 627.0], [101.030403, 49.0], [103.002403, 103.0], [112.984703, 135.0], [113.023201, 540.0], [119.033897, 264.0], [124.006599, 53.0], [124.039497, 42.0], [128.034302, 130.0], [129.018402, 64.0], [130.085999, 38.0], [131.033997, 107.0], [135.028397, 35.0], [143.033997, 131.0], [145.097198, 71.0], [161.044403, 207.0], [168.029205, 39.0], [179.055099, 947.0], [193.034393, 816.0], [211.071594, 72.0], [221.065796, 515.0], [242.150101, 69.0], [243.004898, 60.0], [257.197815, 50.0], [272.215912, 34.0], [282.979797, 67.0], [284.730713, 34.0], [298.140106, 408.0], [300.117706, 60.0], [307.058807, 56.0], [311.171906, 187.0], [326.196014, 156.0], [327.203308, 38.0], [341.220001, 80.0], [343.210785, 68.0], [386.171295, 38.0], [386.237793, 33.0], [387.062805, 44.0], [387.149902, 60.0], [387.232605, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 206.0602 Da; putative annotation: N/A; putative formula: C10H11N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D4_Tomato_170406201047:scan:35", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331562", "EXTRACTSCAN": "10023", "SCANS": "10023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-8947000000-ee383fe9c0e7f9383878"}, "peaks": [[55.018002, 18.0], [57.033798, 103.0], [59.013, 90.0], [71.013397, 171.0], [72.9925, 29.0], [75.008202, 36.0], [81.033699, 11.0], [83.012802, 30.0], [85.009903, 126.0], [85.029198, 817.0], [87.008301, 11.0], [89.023399, 29.0], [97.028603, 25.0], [101.005096, 24.0], [101.023804, 51.0], [111.009003, 69.0], [113.023903, 150.0], [115.0037, 12.0], [115.020599, 222.0], [125.025002, 51.0], [127.020103, 44.0], [129.019104, 130.0], [129.0354, 45.0], [133.013702, 23.0], [143.035202, 11.0], [145.031097, 89.0], [147.029694, 41.0], [155.016296, 40.0], [157.031403, 100.0], [169.032303, 34.0], [173.026001, 40.0], [183.048096, 18.0], [187.042999, 183.0], [191.019302, 227.0], [191.035904, 19.0], [199.040405, 10.0], [205.052902, 41.0], [209.031006, 322.0], [217.015503, 65.0], [217.051697, 60.0], [231.031601, 21.0], [235.027405, 93.0], [235.063995, 23.0], [277.074402, 111.0], [307.048889, 90.0], [307.084595, 62.0], [337.054993, 24.0], [379.065094, 21.0], [397.0784, 999.0], [397.116089, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin A1 (delta mass: 60.033 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:1783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331563", "EXTRACTSCAN": "10024", "SCANS": "10024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0159000000-8bf846676367ef855551"}, "peaks": [[78.918297, 11.0], [83.0494, 10.0], [95.049896, 13.0], [109.065903, 12.0], [111.081596, 11.0], [113.097603, 32.0], [123.081596, 15.0], [125.0606, 18.0], [126.905602, 14.0], [137.097, 44.0], [163.113205, 15.0], [177.129593, 18.0], [185.119202, 12.0], [189.129105, 12.0], [191.144608, 75.0], [209.118896, 45.0], [219.175903, 53.0], [221.118896, 55.0], [223.134399, 51.0], [235.134506, 362.0], [245.192993, 13.0], [273.223114, 291.0], [289.183014, 12.0], [317.182312, 13.0], [317.212799, 999.0], [335.223602, 137.0], [349.205994, 16.0], [351.219086, 23.0], [352.250397, 46.0], [395.166901, 61.0], [395.208496, 59.0], [395.252197, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 266.0665 Da; putative annotation: N/A; putative formula: C11H6N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331564", "EXTRACTSCAN": "10025", "SCANS": "10025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1942500000-4463a6375cd113858214"}, "peaks": [[57.034, 50.0], [65.002701, 61.0], [81.034203, 27.0], [83.013496, 123.0], [95.013702, 10.0], [97.029404, 21.0], [107.013802, 127.0], [109.029602, 13.0], [121.0298, 43.0], [123.008797, 28.0], [124.016701, 87.0], [125.024498, 445.0], [137.0242, 17.0], [149.995804, 136.0], [151.003693, 456.0], [153.008301, 10.0], [168.0065, 135.0], [169.014297, 65.0], [175.003296, 20.0], [193.014099, 19.0], [227.033493, 14.0], [243.030899, 34.0], [244.033707, 26.0], [245.0354, 43.0], [255.029404, 62.0], [256.032593, 39.0], [257.035614, 105.0], [271.024689, 132.0], [272.028198, 108.0], [273.030396, 228.0], [300.027496, 62.0], [301.031403, 79.0], [302.033508, 221.0], [303.041199, 43.0], [435.09079, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 302.4511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:2225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331565", "EXTRACTSCAN": "10026", "SCANS": "10026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-9456100000-d4eaf695e1654fce3a2c"}, "peaks": [[51.899101, 40.0], [53.7644, 41.0], [54.9258, 44.0], [59.012402, 475.0], [63.4916, 57.0], [71.012398, 210.0], [78.8825, 43.0], [78.957603, 48.0], [79.850502, 44.0], [84.988998, 999.0], [89.022903, 360.0], [92.926697, 50.0], [95.903099, 45.0], [101.023003, 308.0], [119.033501, 103.0], [119.975197, 47.0], [127.468597, 50.0], [130.529907, 45.0], [137.911407, 50.0], [152.9944, 490.0], [163.867996, 43.0], [174.699493, 46.0], [179.054504, 100.0], [213.052994, 159.0], [240.285202, 46.0], [241.217102, 60.0], [255.233795, 196.0], [279.231812, 323.0], [281.247986, 324.0], [282.252686, 64.0], [283.262909, 180.0], [284.267212, 73.0], [295.227692, 57.0], [303.232605, 354.0], [304.236206, 59.0], [305.215088, 61.0], [305.250488, 88.0], [306.252014, 50.0], [311.222412, 83.0], [325.200592, 59.0], [327.217987, 179.0], [339.200195, 409.0], [341.108887, 343.0], [345.22641, 68.0], [480.441315, 54.0], [481.446808, 266.0], [503.579498, 52.0], [607.459106, 99.0], [643.294312, 52.0], [643.487671, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 166.0031 Da; putative annotation: N/A; putative formula: C4H7O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:2697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331566", "EXTRACTSCAN": "10027", "SCANS": "10027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-6905000000-db630ddf774341ba638a"}, "peaks": [[59.013302, 297.0], [62.3195, 27.0], [69.033997, 35.0], [71.013397, 399.0], [72.992699, 54.0], [85.028999, 55.0], [87.008598, 94.0], [89.0242, 471.0], [99.009003, 183.0], [101.024399, 230.0], [113.0243, 160.0], [119.034897, 170.0], [121.029602, 104.0], [123.045303, 257.0], [135.044495, 93.0], [139.002899, 37.0], [143.034698, 77.0], [161.045898, 114.0], [165.055603, 113.0], [179.056305, 983.0], [309.082703, 999.0], [345.059113, 321.0], [345.118591, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of curcumin CollisionEnergy:102040 (delta mass: 135.9757 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331567", "EXTRACTSCAN": "10028", "SCANS": "10028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hmk-1932000000-76f26664908bc54d0a49"}, "peaks": [[57.207199, 50.0], [58.975399, 50.0], [66.191101, 54.0], [66.323303, 44.0], [68.290199, 49.0], [93.154297, 61.0], [96.9589, 160.0], [112.984497, 999.0], [131.946106, 57.0], [134.036102, 298.0], [146.242401, 61.0], [149.059998, 947.0], [158.036499, 85.0], [173.059998, 702.0], [175.039703, 155.0], [201.019302, 422.0], [208.302307, 61.0], [217.0504, 465.0], [285.035187, 115.0], [289.498688, 68.0], [350.080109, 210.0], [367.1185, 372.0], [389.101288, 294.0], [503.341003, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-HYDROXY-3-METHYLBENZOIC ACID (delta mass: 55.9896 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_E5:scan:120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331568", "EXTRACTSCAN": "10029", "SCANS": "10029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-3097c07f502e807d24f2"}, "peaks": [[59.0131, 125.0], [65.888702, 87.0], [68.593102, 82.0], [69.6241, 69.0], [71.013199, 119.0], [72.9925, 96.0], [73.028999, 106.0], [73.830002, 81.0], [109.029404, 396.0], [121.029404, 200.0], [136.016403, 514.0], [145.029297, 270.0], [150.333603, 85.0], [151.040207, 226.0], [161.046097, 136.0], [163.039902, 999.0], [164.011398, 194.0], [166.910797, 95.0], [189.020004, 102.0], [192.007294, 131.0], [207.030106, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pagoside (delta mass: 246.0644 Da; putative annotation: N/A; putative formula: C12H10N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_GE12_01_8337:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331569", "EXTRACTSCAN": "10030", "SCANS": "10030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0804900000-d08bb3987021caa5b0f1"}, "peaks": [[119.0495, 65.0], [121.0662, 35.0], [145.029495, 14.0], [147.045105, 226.0], [148.049103, 12.0], [161.046494, 18.0], [163.040604, 721.0], [164.043304, 26.0], [223.1138, 11.0], [267.1026, 11.0], [311.092987, 493.0], [312.096588, 53.0], [327.108795, 25.0], [491.156311, 999.0], [492.160706, 133.0], [493.161713, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 474.3712 Da; putative annotation: N/A; putative formula: C30H50O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B3_Apple_Apple1:scan:3581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331570", "EXTRACTSCAN": "10031", "SCANS": "10031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-5910000000-12397d65fd58548d4e58"}, "peaks": [[59.013302, 790.0], [61.9874, 143.0], [71.012901, 477.0], [85.043602, 85.0], [89.0242, 622.0], [97.065598, 110.0], [101.0242, 146.0], [111.081497, 145.0], [112.985703, 202.0], [113.024498, 155.0], [115.076103, 87.0], [119.034698, 103.0], [123.082001, 125.0], [125.097, 999.0], [125.112999, 87.0], [141.576202, 97.0], [171.103302, 167.0], [179.057495, 326.0], [183.139404, 199.0], [187.098297, 788.0], [200.026596, 91.0], [212.762604, 90.0], [227.127808, 117.0], [253.920303, 99.0], [255.815308, 115.0], [261.785614, 87.0], [297.245789, 144.0], [336.286896, 94.0], [336.33371, 94.0], [504.868286, 100.0], [541.575989, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 594.2699 Da; putative annotation: N/A; putative formula: C32H42N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C9:scan:1119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331571", "EXTRACTSCAN": "10032", "SCANS": "10032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-9363470000-daa47561b60736d29df5"}, "peaks": [[58.668201, 168.0], [72.020599, 193.0], [74.841003, 181.0], [85.227699, 185.0], [91.717796, 200.0], [148.870804, 198.0], [263.227386, 201.0], [299.168091, 596.0], [338.40271, 200.0], [399.407288, 238.0], [461.221893, 532.0], [593.26001, 999.0], [1049.218262, 253.0], [1132.150391, 215.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 307.1071 Da; putative annotation: N/A; putative formula: C16H13N5O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool8_20230523072411:scan:3401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331572", "EXTRACTSCAN": "10033", "SCANS": "10033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0900100000-af61d3500982fb35a574"}, "peaks": [[73.028297, 18.0], [79.054199, 18.0], [80.049599, 23.0], [115.039101, 20.0], [123.044098, 999.0], [124.038803, 38.0], [124.048103, 29.0], [149.024002, 25.0], [151.0392, 626.0], [152.042206, 27.0], [163.063705, 27.0], [167.034302, 10.0], [173.081207, 18.0], [178.086395, 16.0], [195.029602, 111.0], [222.076202, 32.0], [300.096802, 12.0], [431.171509, 15.0], [432.174896, 325.0], [433.179199, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 358.2745 Da; putative annotation: N/A; putative formula: C19H39N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331573", "EXTRACTSCAN": "10034", "SCANS": "10034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9605070000-104b17d517865783f2c4"}, "peaks": [[55.019001, 18.0], [59.014099, 436.0], [59.703602, 49.0], [60.306, 15.0], [71.014198, 244.0], [73.0299, 87.0], [80.9786, 15.0], [83.014297, 16.0], [85.0298, 77.0], [87.008904, 22.0], [89.024696, 286.0], [91.666397, 14.0], [95.014099, 30.0], [101.024902, 353.0], [101.033096, 30.0], [113.024902, 172.0], [119.035599, 126.0], [123.081802, 17.0], [123.6036, 18.0], [143.035904, 17.0], [155.107498, 18.0], [159.030701, 32.0], [161.046295, 47.0], [179.058197, 24.0], [187.135498, 23.0], [201.150299, 25.0], [216.136002, 18.0], [231.161194, 43.0], [235.175903, 16.0], [294.531189, 17.0], [300.065186, 26.0], [317.067413, 42.0], [332.089996, 39.0], [345.265686, 52.0], [349.0354, 37.0], [357.138, 19.0], [357.264008, 37.0], [368.967285, 16.0], [375.276398, 538.0], [388.679413, 15.0], [477.236511, 22.0], [495.253601, 19.0], [519.331482, 18.0], [537.224182, 22.0], [537.330688, 999.0], [537.43573, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 838.2513 Da; putative annotation: N/A; putative formula: C48H30N12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1017.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331574", "EXTRACTSCAN": "10035", "SCANS": "10035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0601-9721000000-37a2d9dc388b3edbbf39"}, "peaks": [[59.012402, 863.0], [69.032997, 360.0], [71.012299, 567.0], [73.028198, 83.0], [85.027802, 125.0], [89.022903, 596.0], [89.242798, 70.0], [95.048698, 999.0], [97.027603, 81.0], [101.023102, 525.0], [113.023003, 578.0], [119.033501, 232.0], [121.064301, 512.0], [125.023003, 194.0], [143.034393, 106.0], [147.079803, 140.0], [161.044205, 197.0], [178.448593, 82.0], [179.055496, 242.0], [187.097504, 168.0], [191.072205, 90.0], [201.697998, 77.0], [209.079803, 140.0], [221.066498, 396.0], [249.651199, 76.0], [256.992188, 75.0], [267.593903, 71.0], [269.077911, 77.0], [291.176788, 86.0], [369.098389, 567.0], [383.122498, 125.0], [627.576782, 117.0], [957.953186, 95.0], [1002.469421, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 220.0254 Da; putative annotation: N/A; putative formula: C8H16O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH2_3:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331575", "EXTRACTSCAN": "10036", "SCANS": "10036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-2226390000-7e6ceb47d1de9a0e0f05"}, "peaks": [[73.851501, 38.0], [78.957397, 171.0], [96.9683, 74.0], [97.174301, 38.0], [150.238998, 46.0], [158.924805, 104.0], [160.182602, 40.0], [181.197998, 42.0], [192.989899, 48.0], [211.002197, 75.0], [272.958313, 223.0], [300.774902, 42.0], [328.043915, 507.0], [346.053802, 386.0], [408.008514, 192.0], [426.023987, 248.0], [540.053711, 999.0], [541.055481, 100.0], [558.062683, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 484.3215 Da; putative annotation: N/A; putative formula: C29H45N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-B-CC:scan:7733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331576", "EXTRACTSCAN": "10037", "SCANS": "10037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8911001000-04735e31e558050ae3da"}, "peaks": [[53.008999, 81.0], [59.012299, 129.0], [62.086201, 75.0], [69.952301, 90.0], [70.767601, 75.0], [71.012299, 236.0], [72.991501, 397.0], [76.977097, 89.0], [80.481903, 86.0], [85.027901, 177.0], [89.023003, 108.0], [92.109001, 514.0], [92.908401, 88.0], [95.0131, 87.0], [101.023102, 129.0], [103.002197, 238.0], [113.023102, 490.0], [126.299896, 87.0], [131.033798, 188.0], [144.317307, 95.0], [193.0345, 999.0], [193.050095, 102.0], [259.810394, 96.0], [266.459503, 95.0], [292.596008, 88.0], [333.471588, 90.0], [363.972809, 90.0], [378.440613, 100.0], [630.870483, 124.0], [677.358826, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 314.1728 Da; putative annotation: N/A; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331577", "EXTRACTSCAN": "10038", "SCANS": "10038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-4900100000-459df279440c80c4ef9a"}, "peaks": [[55.018902, 31.0], [57.7029, 30.0], [59.013901, 428.0], [60.050499, 30.0], [63.794701, 28.0], [64.324402, 33.0], [66.9505, 33.0], [70.608498, 32.0], [71.013901, 276.0], [73.029503, 111.0], [78.507797, 38.0], [81.0345, 68.0], [83.594398, 34.0], [85.029602, 81.0], [86.060699, 34.0], [89.024597, 120.0], [91.018898, 118.0], [101.0242, 135.0], [107.014, 319.0], [107.0298, 31.0], [108.021896, 356.0], [109.029701, 66.0], [110.028801, 33.0], [113.024597, 42.0], [113.576401, 37.0], [123.045197, 275.0], [125.024597, 162.0], [151.003403, 98.0], [151.676498, 35.0], [152.011597, 121.0], [161.044601, 43.0], [167.035095, 999.0], [208.539093, 38.0], [245.787399, 48.0], [466.183899, 74.0], [481.209686, 517.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 148.0888 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331578", "EXTRACTSCAN": "10039", "SCANS": "10039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9300000000-3bc1fed96d9294fdac3c"}, "peaks": [[53.233898, 56.0], [55.0177, 58.0], [56.563702, 59.0], [56.7229, 64.0], [59.012501, 999.0], [69.3321, 60.0], [70.031502, 264.0], [71.012497, 923.0], [71.922302, 57.0], [73.024399, 64.0], [73.028, 312.0], [78.957703, 109.0], [85.028297, 347.0], [89.023102, 227.0], [91.5728, 69.0], [95.012398, 71.0], [96.778297, 82.0], [99.007896, 76.0], [101.023102, 516.0], [111.565201, 62.0], [113.023003, 348.0], [119.033699, 74.0], [125.082603, 66.0], [159.028198, 71.0], [161.044006, 327.0], [165.0896, 68.0], [183.561798, 66.0], [188.594894, 59.0], [210.392395, 66.0], [327.11261, 103.0], [327.144501, 209.0], [327.179688, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 57.0026 Da; putative annotation: N/A; putative formula: C2H3NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "146.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_Ctrl_D9_3:scan:4193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331579", "EXTRACTSCAN": "10040", "SCANS": "10040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9300000000-1801347c6da9a87a5c8a"}, "peaks": [[50.127899, 87.0], [50.166302, 94.0], [54.491199, 96.0], [57.033298, 240.0], [59.012501, 999.0], [60.148399, 82.0], [61.987, 357.0], [63.479, 102.0], [69.165298, 111.0], [69.224998, 87.0], [70.403503, 115.0], [71.012497, 287.0], [71.107697, 96.0], [72.991898, 124.0], [75.007401, 231.0], [83.012497, 278.0], [85.028297, 140.0], [87.0075, 148.0], [89.0233, 130.0], [96.201599, 115.0], [99.007599, 277.0], [102.947403, 257.0], [115.002197, 226.0], [127.002403, 192.0], [129.017899, 253.0], [142.949097, 104.0], [145.013199, 162.0], [146.080994, 450.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 256.1681 Da; putative annotation: N/A; putative formula: C15H28O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331580", "EXTRACTSCAN": "10041", "SCANS": "10041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074s-9310100000-dbea9df26296337b087d"}, "peaks": [[50.090698, 74.0], [52.726799, 65.0], [57.0331, 106.0], [59.012501, 935.0], [71.012398, 709.0], [72.991699, 613.0], [73.028, 215.0], [75.007401, 446.0], [85.028099, 903.0], [85.530899, 80.0], [87.007401, 411.0], [89.023201, 288.0], [95.012299, 222.0], [99.007698, 183.0], [101.023003, 200.0], [103.002197, 233.0], [111.080002, 151.0], [113.023003, 999.0], [115.002403, 107.0], [127.9039, 91.0], [138.520004, 84.0], [157.0121, 157.0], [193.034897, 212.0], [229.087204, 240.0], [232.565399, 102.0], [243.0681, 97.0], [273.076996, 291.0], [273.1138, 273.0], [369.097412, 159.0], [369.576904, 107.0], [449.200989, 970.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Haematommic acid (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:1741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331581", "EXTRACTSCAN": "10042", "SCANS": "10042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdk-0910000000-f7c2c2bc516d364c1221"}, "peaks": [[61.4035, 16.0], [69.033203, 30.0], [77.037697, 19.0], [79.053703, 24.0], [81.032997, 20.0], [86.578796, 14.0], [93.033203, 47.0], [95.012497, 17.0], [95.048798, 50.0], [105.033096, 46.0], [107.048698, 30.0], [108.020302, 154.0], [121.028, 15.0], [123.034599, 35.0], [123.043602, 753.0], [123.079597, 15.0], [125.022903, 54.0], [135.043701, 17.0], [136.015305, 50.0], [137.022705, 55.0], [150.030701, 57.0], [151.038696, 722.0], [151.074295, 18.0], [152.009903, 27.0], [157.289093, 14.0], [163.039398, 16.0], [163.728897, 15.0], [167.0336, 33.0], [179.031998, 28.0], [195.010498, 35.0], [195.028793, 999.0], [195.065598, 32.0], [196.031693, 17.0], [221.008102, 22.0], [239.019104, 347.0], [239.054092, 86.0], [239.092407, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 60.0251 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:13474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331582", "EXTRACTSCAN": "10043", "SCANS": "10043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0592000000-e4ec7c3ae931aa9cb5a7"}, "peaks": [[74.029503, 39.0], [88.038803, 21.0], [88.047401, 50.0], [108.021004, 39.0], [122.036797, 42.0], [130.087494, 207.0], [135.043198, 40.0], [141.073593, 36.0], [145.035507, 18.0], [147.044403, 88.0], [148.054092, 139.0], [157.063904, 62.0], [159.048203, 86.0], [160.050995, 19.0], [161.019806, 39.0], [161.061005, 39.0], [171.047897, 40.0], [172.0513, 75.0], [173.060196, 90.0], [185.059204, 114.0], [186.068405, 62.0], [186.080704, 31.0], [191.059006, 31.0], [197.058899, 32.0], [198.065796, 21.0], [198.074493, 80.0], [199.082199, 64.0], [222.0672, 23.0], [235.069901, 116.0], [237.091293, 246.0], [238.094193, 64.0], [244.088501, 24.0], [248.082001, 78.0], [249.088394, 114.0], [261.207611, 129.0], [263.108185, 999.0], [263.193512, 37.0], [264.111206, 523.0], [265.124603, 19.0], [279.208801, 76.0], [280.217499, 25.0], [288.199188, 52.0], [305.173309, 113.0], [305.195099, 206.0], [305.219391, 40.0], [323.167694, 41.0], [323.200714, 137.0], [323.209015, 20.0], [323.218506, 197.0], [323.243408, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 212.1528 Da; putative annotation: N/A; putative formula: C11H20N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:2617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331583", "EXTRACTSCAN": "10044", "SCANS": "10044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-f06247ea8aaf81a8851a"}, "peaks": [[74.023399, 19.0], [82.028503, 36.0], [88.039101, 41.0], [91.799698, 10.0], [98.023499, 10.0], [112.039001, 18.0], [114.055099, 10.0], [116.070602, 351.0], [127.050201, 74.0], [127.086502, 38.0], [128.034195, 999.0], [129.102295, 73.0], [130.086304, 142.0], [155.081604, 14.0], [155.117798, 14.0], [157.133804, 49.0], [161.024094, 18.0], [166.086594, 59.0], [171.076706, 14.0], [183.113205, 370.0], [183.148895, 11.0], [185.164993, 10.0], [201.1241, 13.0], [209.092606, 59.0], [211.144806, 40.0], [227.1035, 440.0], [228.170898, 32.0], [229.155106, 25.0], [256.203308, 20.0], [457.268707, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Gly-Leu (delta mass: 74.0365 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331584", "EXTRACTSCAN": "10045", "SCANS": "10045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7o-2970000000-8b2b4f2283f8529df2d4"}, "peaks": [[65.360802, 77.0], [72.402298, 71.0], [74.0233, 69.0], [75.150902, 66.0], [75.488503, 75.0], [79.7341, 63.0], [82.825104, 64.0], [85.039001, 72.0], [87.055298, 91.0], [91.800201, 74.0], [92.998497, 65.0], [105.401398, 72.0], [113.034401, 112.0], [122.8032, 77.0], [130.086105, 999.0], [143.117798, 968.0], [157.060196, 138.0], [157.226501, 66.0], [181.981995, 89.0], [200.139694, 868.0], [230.214401, 87.0], [244.129196, 490.0], [273.446686, 89.0], [288.156586, 484.0], [318.546814, 69.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060\"\" (delta mass: 302.1362 Da; putative annotation: N/A; putative formula: C14H22O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331585", "EXTRACTSCAN": "10046", "SCANS": "10046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-1900000000-94f2afdb72e7ec5ca705"}, "peaks": [[50.574402, 18.0], [51.0438, 23.0], [55.4925, 21.0], [59.012402, 154.0], [64.020103, 23.0], [71.012497, 122.0], [73.028198, 54.0], [83.012497, 41.0], [85.027901, 87.0], [89.023003, 114.0], [95.012398, 78.0], [101.023003, 133.0], [102.139397, 25.0], [108.020401, 672.0], [109.028099, 355.0], [113.023102, 66.0], [121.246498, 21.0], [121.743202, 22.0], [123.007103, 47.0], [123.0438, 34.0], [133.028503, 49.0], [134.036697, 44.0], [135.043701, 82.0], [141.204102, 24.0], [145.028503, 57.0], [147.325302, 25.0], [152.0103, 999.0], [153.018295, 299.0], [157.086304, 124.0], [160.015198, 197.0], [161.0233, 254.0], [163.038406, 31.0], [175.039093, 268.0], [179.033493, 37.0], [193.050598, 29.0], [201.091705, 30.0], [230.244598, 28.0], [275.128601, 46.0], [409.149292, 151.0], [455.149811, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 614.2579 Da; putative annotation: N/A; putative formula: C32H43N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E5_Bell_pepper:scan:1314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331586", "EXTRACTSCAN": "10047", "SCANS": "10047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4900000000-600b0fa9e7381562f074"}, "peaks": [[57.033901, 16.0], [59.013302, 404.0], [69.034203, 250.0], [71.013199, 208.0], [72.9925, 24.0], [73.029297, 156.0], [83.013496, 23.0], [85.028999, 125.0], [87.008598, 74.0], [87.044502, 20.0], [89.024399, 200.0], [93.034103, 17.0], [94.042503, 46.0], [97.029503, 22.0], [101.024498, 360.0], [103.040199, 117.0], [107.050499, 16.0], [109.066299, 371.0], [111.045097, 18.0], [113.024803, 392.0], [115.0401, 59.0], [119.035103, 88.0], [124.016098, 15.0], [125.024498, 57.0], [127.040199, 34.0], [131.035294, 68.0], [135.0448, 272.0], [143.035202, 92.0], [145.0504, 46.0], [153.055801, 999.0], [163.061905, 230.0], [205.070999, 129.0], [239.129303, 19.0], [247.084503, 14.0], [381.137604, 30.0], [449.19989, 86.0], [527.200928, 24.0], [595.259583, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 406.1414 Da; putative annotation: N/A; putative formula: C19H27N4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:2998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331587", "EXTRACTSCAN": "10048", "SCANS": "10048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0950000000-4501364444f74d9e3a18"}, "peaks": [[83.013802, 31.0], [93.034599, 54.0], [124.016701, 13.0], [138.032303, 11.0], [139.0401, 22.0], [152.011597, 54.0], [165.019394, 35.0], [166.027206, 231.0], [178.027206, 31.0], [181.050705, 999.0], [181.059799, 21.0], [181.064804, 16.0], [193.050705, 150.0], [202.078796, 141.0], [202.095901, 34.0], [202.100601, 20.0], [254.058594, 14.0], [269.082001, 20.0], [287.09259, 752.0], [293.212402, 41.0], [299.09259, 26.0], [587.151123, 12.0], [587.19281, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 302.2087 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D6_499:scan:1879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331588", "EXTRACTSCAN": "10049", "SCANS": "10049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pir-9301100000-c180b4bea32cf0ae3962"}, "peaks": [[52.624599, 166.0], [55.449501, 139.0], [59.013, 999.0], [59.475101, 196.0], [67.348, 165.0], [71.013199, 469.0], [71.811401, 158.0], [73.0289, 244.0], [85.028801, 200.0], [89.023903, 346.0], [91.325699, 153.0], [96.535896, 158.0], [101.024002, 696.0], [113.024399, 233.0], [122.6091, 209.0], [145.741592, 161.0], [193.947495, 202.0], [236.180099, 186.0], [319.213806, 434.0], [481.264587, 533.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 160.0367 Da; putative annotation: \"\"GLUCONO-1,5-LACTONE\"\"; putative formula: C6H8O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331589", "EXTRACTSCAN": "10050", "SCANS": "10050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9600000000-41e6e2440715a03a46e6"}, "peaks": [[70.102402, 116.0], [71.012001, 613.0], [72.398102, 91.0], [72.991501, 493.0], [73.028, 434.0], [75.007103, 179.0], [75.722801, 119.0], [80.3601, 101.0], [85.027702, 762.0], [87.007202, 456.0], [89.022697, 219.0], [89.100899, 107.0], [95.012199, 194.0], [99.007301, 249.0], [101.022903, 302.0], [103.002197, 259.0], [111.007301, 231.0], [113.022903, 999.0], [128.557999, 118.0], [129.018005, 389.0], [131.033096, 206.0], [149.615204, 103.0], [175.024399, 261.0], [193.034607, 250.0], [207.835007, 129.0], [260.210999, 111.0], [335.060394, 116.0], [353.071686, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 238.084 Da; putative annotation: Phenyl-beta-glucopyranoside; putative formula: C12H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:2508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331590", "EXTRACTSCAN": "10051", "SCANS": "10051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9210000000-6dc5e4ba9cecb93534b4"}, "peaks": [[52.905102, 119.0], [56.407398, 99.0], [59.012501, 999.0], [69.167603, 552.0], [69.1717, 329.0], [71.012497, 282.0], [83.012299, 122.0], [84.5326, 118.0], [85.028397, 215.0], [89.0233, 181.0], [96.777397, 328.0], [101.023003, 186.0], [113.022797, 157.0], [148.891205, 133.0], [157.940598, 111.0], [159.915604, 129.0], [162.571899, 127.0], [174.4431, 106.0], [255.087402, 430.0], [311.114288, 289.0], [417.123688, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 560.2243 Da; putative annotation: Methyl 3-ethenyl-4-[[6-[2-(4-hydroxyphenyl)ethyl]-4-oxooxan-2-yl]methyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate; putative formula: C29H36O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331591", "EXTRACTSCAN": "10052", "SCANS": "10052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-6975200000-c453951ae383c086c064"}, "peaks": [[50.964699, 39.0], [54.308899, 44.0], [59.012798, 126.0], [64.368896, 37.0], [65.184303, 38.0], [71.012802, 464.0], [73.028397, 189.0], [85.028503, 211.0], [87.007797, 73.0], [89.023499, 272.0], [92.837097, 42.0], [93.849503, 38.0], [101.023499, 432.0], [113.023201, 357.0], [114.817902, 48.0], [128.033997, 184.0], [131.034103, 674.0], [149.044403, 206.0], [191.055603, 154.0], [203.055405, 236.0], [222.257507, 71.0], [228.634995, 39.0], [233.066406, 76.0], [245.066101, 251.0], [251.075195, 50.0], [263.077393, 999.0], [300.627686, 42.0], [323.099487, 48.0], [335.098206, 289.0], [377.106506, 90.0], [395.11969, 672.0], [395.172913, 32.0], [455.1427, 91.0], [467.140808, 407.0], [703.947571, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 160.0892 Da; putative annotation: 5-Phenylvaleric acid - 30.0 eV; putative formula: C11H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331592", "EXTRACTSCAN": "10053", "SCANS": "10053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-5911000000-f431c15bd00f8cff885b"}, "peaks": [[51.7327, 50.0], [55.1973, 57.0], [59.013401, 178.0], [66.601601, 57.0], [67.5056, 51.0], [71.013603, 70.0], [75.008499, 184.0], [85.029404, 322.0], [87.008698, 80.0], [89.024399, 107.0], [95.013702, 84.0], [96.914703, 50.0], [99.008499, 162.0], [103.003601, 103.0], [105.163803, 57.0], [113.024399, 999.0], [115.712997, 60.0], [117.018997, 88.0], [123.432404, 53.0], [129.019608, 91.0], [142.682495, 62.0], [152.887497, 58.0], [157.014206, 97.0], [158.091904, 55.0], [159.081299, 620.0], [172.021896, 59.0], [175.024796, 158.0], [219.891602, 67.0], [229.047897, 56.0], [255.065903, 97.0], [284.512512, 62.0], [297.699707, 60.0], [335.113586, 261.0], [335.147797, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 224.1431 Da; putative annotation: 2-Oct-7-enylpentanedioic acid; putative formula: C13H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331593", "EXTRACTSCAN": "10054", "SCANS": "10054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g3-9461000000-c27eabe86d555dc1de30"}, "peaks": [[59.014099, 999.0], [71.014198, 608.0], [73.029701, 318.0], [85.029701, 214.0], [89.024696, 441.0], [101.024803, 576.0], [102.028099, 176.0], [113.024696, 257.0], [114.028603, 131.0], [119.035797, 186.0], [223.136505, 145.0], [224.138, 388.0], [241.146896, 390.0], [242.149002, 900.0], [386.187714, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 504.1996 Da; putative annotation: 3-(1-Hydroxy-3-methylbutyl)-6-[2-hydroxy-4-methyl-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]phenoxy]-2-methoxybenzoic acid; putative formula: C26H32O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331594", "EXTRACTSCAN": "10055", "SCANS": "10055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4730009000-fbce46d6dfb5df573ca8"}, "peaks": [[58.005299, 14.0], [59.013199, 86.0], [71.013397, 149.0], [73.028999, 20.0], [85.029198, 29.0], [87.0084, 26.0], [89.0242, 214.0], [95.013702, 12.0], [101.024399, 165.0], [113.024498, 110.0], [116.928703, 11.0], [119.034897, 116.0], [131.035004, 56.0], [143.035095, 33.0], [149.045593, 11.0], [161.045502, 114.0], [179.056107, 264.0], [205.086395, 12.0], [221.066605, 255.0], [263.077087, 160.0], [311.126404, 11.0], [329.138794, 15.0], [341.140411, 29.0], [521.201904, 45.0], [683.255981, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 152.084 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ172_neg_1:scan:3422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331595", "EXTRACTSCAN": "10056", "SCANS": "10056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0950000000-e9739b7df426d4d1a288"}, "peaks": [[93.033501, 10.0], [107.048798, 15.0], [109.028397, 12.0], [121.028603, 43.0], [125.096397, 38.0], [133.052597, 151.0], [134.036407, 30.0], [134.041794, 12.0], [134.048203, 23.0], [134.060303, 999.0], [148.039703, 17.0], [217.159103, 16.0], [219.299606, 48.0], [233.154694, 156.0], [260.165802, 577.0], [303.137787, 13.0], [304.123291, 26.0], [304.159912, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 304.1891 Da; putative annotation: N/A; putative formula: C16H32OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097033_n:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331596", "EXTRACTSCAN": "10057", "SCANS": "10057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9801200000-47a46d5463f9312d2678"}, "peaks": [[50.800598, 86.0], [57.033298, 122.0], [59.012402, 732.0], [62.0821, 88.0], [64.102303, 100.0], [67.306198, 84.0], [67.871101, 98.0], [68.3731, 85.0], [71.012398, 954.0], [73.027901, 330.0], [77.402702, 97.0], [85.027901, 344.0], [89.023102, 530.0], [95.514603, 98.0], [99.007401, 295.0], [101.022903, 999.0], [107.760399, 94.0], [112.984596, 123.0], [113.023003, 600.0], [125.023003, 171.0], [126.273598, 100.0], [149.044006, 145.0], [152.010101, 136.0], [153.018097, 243.0], [153.054596, 367.0], [156.643906, 108.0], [161.044296, 571.0], [168.900299, 113.0], [209.080902, 129.0], [321.192413, 727.0], [413.0271, 121.0], [425.691803, 113.0], [453.176392, 118.0], [453.231506, 613.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 78.9814 Da; putative annotation: N/A; putative formula: H2NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_10:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331597", "EXTRACTSCAN": "10058", "SCANS": "10058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-14361882a58f254c7b21"}, "peaks": [[79.956299, 17.0], [96.959, 54.0], [134.036301, 74.0], [149.059692, 110.0], [177.042099, 10.0], [178.026093, 155.0], [192.065796, 33.0], [193.049698, 999.0], [193.092804, 15.0], [229.016006, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 643.3735 Da; putative annotation: N/A; putative formula: C37H49N5O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331598", "EXTRACTSCAN": "10059", "SCANS": "10059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m90-9600010500-a84b723b871399189ed2"}, "peaks": [[57.4748, 22.0], [58.004501, 26.0], [59.012501, 650.0], [66.626999, 20.0], [67.586197, 105.0], [71.008797, 25.0], [71.012497, 478.0], [72.9916, 29.0], [73.028198, 196.0], [80.131897, 18.0], [83.012398, 41.0], [85.028099, 193.0], [87.007301, 27.0], [89.023003, 120.0], [95.012497, 32.0], [99.007698, 92.0], [101.023102, 529.0], [103.038597, 80.0], [113.023102, 243.0], [119.033401, 54.0], [143.0336, 53.0], [143.840393, 20.0], [159.028702, 89.0], [161.044403, 466.0], [163.059799, 58.0], [250.899399, 19.0], [328.782288, 21.0], [333.193787, 19.0], [468.312988, 33.0], [570.344482, 246.0], [630.36908, 25.0], [716.4021, 382.0], [776.422913, 999.0], [822.423523, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 374.3018 Da; putative annotation: N/A; putative formula: C18H34N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:12210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331599", "EXTRACTSCAN": "10060", "SCANS": "10060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9501000000-615360d6eee0ae79263e"}, "peaks": [[51.484402, 103.0], [52.198502, 106.0], [53.158401, 93.0], [53.326698, 99.0], [54.3158, 119.0], [56.1143, 101.0], [59.013199, 563.0], [61.9879, 168.0], [63.580101, 114.0], [68.166603, 114.0], [69.675102, 108.0], [71.011803, 95.0], [71.013397, 999.0], [71.497803, 121.0], [73.028999, 411.0], [78.851402, 139.0], [79.406799, 131.0], [83.013496, 229.0], [85.029198, 226.0], [89.0243, 811.0], [97.861198, 126.0], [99.008797, 210.0], [101.0243, 902.0], [102.027397, 132.0], [108.860802, 129.0], [110.385696, 147.0], [113.024498, 452.0], [119.034798, 211.0], [125.054001, 122.0], [134.634506, 163.0], [141.967697, 142.0], [158.604401, 123.0], [161.045197, 229.0], [162.502396, 122.0], [177.163895, 128.0], [180.860107, 148.0], [185.096802, 159.0], [207.964798, 146.0], [227.129196, 230.0], [300.33371, 156.0], [301.673096, 152.0], [356.497192, 152.0], [370.149902, 149.0], [507.352386, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 255.1549 Da; putative annotation: N/A; putative formula: C8H17N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:7812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331600", "EXTRACTSCAN": "10061", "SCANS": "10061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6931000000-8011d7b150771f79881e"}, "peaks": [[59.013199, 733.0], [63.635799, 63.0], [71.013298, 484.0], [85.029198, 133.0], [89.024101, 991.0], [89.674599, 70.0], [90.027496, 81.0], [91.913696, 141.0], [93.034401, 90.0], [95.013802, 71.0], [95.050003, 857.0], [101.0243, 326.0], [113.024399, 363.0], [115.074699, 67.0], [119.034897, 389.0], [120.245598, 69.0], [121.029297, 342.0], [123.008698, 80.0], [125.0243, 307.0], [127.0765, 255.0], [133.102203, 138.0], [135.030106, 191.0], [143.034698, 98.0], [147.044998, 137.0], [160.925201, 70.0], [161.0457, 180.0], [169.014099, 796.0], [169.626999, 63.0], [177.019196, 67.0], [179.056, 265.0], [185.343994, 69.0], [186.056, 78.0], [191.034302, 79.0], [191.056, 602.0], [211.076508, 130.0], [217.086899, 999.0], [218.0905, 92.0], [227.128006, 101.0], [249.113007, 117.0], [251.019699, 75.0], [268.88031, 63.0], [289.0354, 86.0], [299.057007, 109.0], [300.999695, 97.0], [317.066101, 153.0], [332.923615, 64.0], [334.058289, 78.0], [365.049194, 96.0], [389.087006, 78.0], [397.075714, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cecropiacic acid (delta mass: 504.3442 Da; putative annotation: N/A; putative formula: C34H50O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1021.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run643:scan:2526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331601", "EXTRACTSCAN": "10062", "SCANS": "10062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0000690000-e6c8748fc411c2329aaa"}, "peaks": [[202.078796, 47.0], [377.285095, 17.0], [395.295502, 15.0], [421.274689, 38.0], [429.337006, 16.0], [439.285187, 201.0], [455.316406, 310.0], [473.327087, 119.0], [499.306396, 27.0], [517.316528, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neochlorogenic acid (delta mass: 79.9546 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_CSHneg_Sa_14:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331602", "EXTRACTSCAN": "10063", "SCANS": "10063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9x-0902200000-448299b4f4b11a14aeed"}, "peaks": [[77.305603, 24.0], [86.645599, 22.0], [91.705902, 23.0], [135.043198, 241.0], [137.022598, 29.0], [173.043701, 467.0], [179.033401, 839.0], [191.054398, 999.0], [203.063797, 36.0], [255.067795, 25.0], [353.08609, 740.0], [415.036285, 25.0], [433.04129, 679.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Pyrrole-3,4-dicarboxylic acid (delta mass: 88.0636 Da; putative annotation: N/A; putative formula: C3H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331603", "EXTRACTSCAN": "10064", "SCANS": "10064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-1910000000-6b0e6396cd6811e50512"}, "peaks": [[59.012798, 121.0], [66.033897, 345.0], [66.037598, 29.0], [67.029099, 25.0], [72.992203, 37.0], [74.023697, 51.0], [81.044701, 62.0], [84.044296, 16.0], [88.039597, 18.0], [89.023499, 26.0], [91.029099, 62.0], [97.930298, 19.0], [98.023697, 19.0], [100.039497, 54.0], [101.042603, 22.0], [101.071098, 16.0], [109.039703, 999.0], [109.048401, 32.0], [110.015198, 23.0], [110.023804, 490.0], [110.034798, 78.0], [112.030502, 27.0], [112.039398, 597.0], [114.055, 41.0], [126.055199, 20.0], [128.034103, 141.0], [136.076797, 19.0], [138.054901, 24.0], [152.034195, 22.0], [152.045807, 93.0], [153.9991, 23.0], [154.013794, 789.0], [154.050201, 46.0], [154.086197, 45.0], [155.019302, 18.0], [168.065994, 42.0], [180.066101, 131.0], [182.045105, 28.0], [198.003799, 252.0], [198.076904, 54.0], [198.125702, 40.0], [198.149704, 42.0], [224.056198, 86.0], [224.312302, 20.0], [225.149994, 34.0], [241.9953, 82.0], [242.067596, 185.0], [242.083099, 85.0], [242.115494, 41.0], [242.175095, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331604", "EXTRACTSCAN": "10065", "SCANS": "10065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y2-9330000000-554c3a7eaf0feccc24d2"}, "peaks": [[54.208099, 264.0], [59.012699, 896.0], [61.987301, 542.0], [63.762501, 286.0], [71.012802, 886.0], [85.028198, 274.0], [87.007599, 791.0], [89.023399, 528.0], [100.286301, 293.0], [103.8209, 266.0], [113.023697, 361.0], [115.919998, 582.0], [133.566299, 276.0], [248.971802, 537.0], [249.096497, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 631.1907 Da; putative annotation: N/A; putative formula: C33H34N3O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "780.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331605", "EXTRACTSCAN": "10066", "SCANS": "10066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8940000000-c344c0b9300129895727"}, "peaks": [[59.012699, 381.0], [71.012802, 524.0], [73.028801, 238.0], [85.028503, 375.0], [89.023399, 999.0], [101.023598, 551.0], [107.948898, 272.0], [113.023499, 451.0], [128.034607, 334.0], [131.034302, 524.0], [149.8582, 231.0], [150.157196, 271.0], [220.754898, 603.0], [257.109894, 258.0], [272.481415, 300.0], [294.976501, 251.0], [359.115692, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 223.0478 Da; putative annotation: N/A; putative formula: C10H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:3406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331606", "EXTRACTSCAN": "10067", "SCANS": "10067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9510000000-75c7e0ad2d99dc95bbc0"}, "peaks": [[51.040001, 208.0], [53.500401, 228.0], [59.012798, 379.0], [61.987499, 477.0], [67.621498, 251.0], [71.012497, 338.0], [73.4991, 232.0], [74.023598, 961.0], [82.680199, 222.0], [89.0233, 999.0], [113.0243, 307.0], [115.002403, 524.0], [128.034302, 967.0], [149.044907, 335.0], [155.513199, 257.0], [223.167999, 304.0], [243.407104, 241.0], [328.152008, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 168.0281 Da; putative annotation: N/A; putative formula: C5H4N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331607", "EXTRACTSCAN": "10068", "SCANS": "10068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-3900000000-9ca6ee67528f42a5b78e"}, "peaks": [[59.013, 15.0], [71.0131, 11.0], [75.008102, 80.0], [87.008202, 21.0], [89.024002, 12.0], [96.959801, 724.0], [99.008499, 15.0], [111.008698, 48.0], [124.007103, 78.0], [124.015297, 33.0], [126.003197, 10.0], [129.019501, 44.0], [145.014099, 10.0], [152.002197, 45.0], [153.030396, 31.0], [159.029694, 10.0], [166.018295, 23.0], [167.020996, 999.0], [168.025604, 31.0], [177.040405, 60.0], [191.019608, 16.0], [194.927399, 114.0], [195.050995, 794.0], [195.992203, 29.0], [196.028503, 205.0], [196.054306, 29.0], [241.976395, 18.0], [243.061905, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 403.0686 Da; putative annotation: N/A; putative formula: C14H17N3O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331608", "EXTRACTSCAN": "10069", "SCANS": "10069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8930000000-edddaa532a880ba2c18a"}, "peaks": [[50.726501, 36.0], [50.957298, 39.0], [57.034599, 65.0], [59.013901, 535.0], [69.034698, 70.0], [71.014, 838.0], [73.025497, 53.0], [73.029503, 267.0], [83.013802, 98.0], [85.029701, 173.0], [87.008904, 89.0], [89.024498, 422.0], [95.014, 64.0], [97.029701, 278.0], [97.344597, 46.0], [99.008598, 62.0], [101.024597, 643.0], [106.625099, 50.0], [113.024597, 172.0], [114.056198, 181.0], [115.040703, 60.0], [119.035202, 174.0], [125.023697, 52.0], [143.035599, 238.0], [161.045593, 999.0], [161.058197, 27.0], [179.050598, 694.0], [188.736206, 50.0], [216.341095, 68.0], [221.046402, 772.0], [246.037994, 45.0], [263.039612, 168.0], [281.049408, 63.0], [304.827087, 77.0], [375.878815, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Docosahexaenoyl-1-stearoyl-sn-glycero-3-phosphoethanolamine (delta mass: 759.5789 Da; putative annotation: N/A; putative formula: C43H78N5O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1550.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S05:scan:3561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331609", "EXTRACTSCAN": "10070", "SCANS": "10070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0031000900-0ba169b729a4bd3c15b9"}, "peaks": [[140.0121, 41.0], [196.038193, 30.0], [229.196198, 23.0], [283.268005, 356.0], [284.271912, 16.0], [327.233612, 197.0], [328.2388, 14.0], [480.310211, 41.0], [790.540771, 999.0], [791.543213, 107.0], [1550.119263, 38.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 350.2301 Da; putative annotation: N/A; putative formula: C17H34O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:12069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331610", "EXTRACTSCAN": "10071", "SCANS": "10071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-9804200000-cd3e0782768428a52b03"}, "peaks": [[51.012299, 20.0], [51.426399, 19.0], [55.636398, 18.0], [57.033699, 37.0], [59.013, 415.0], [59.8606, 16.0], [61.935699, 19.0], [71.0131, 488.0], [72.016403, 40.0], [72.992302, 23.0], [73.028801, 312.0], [83.013199, 178.0], [85.0289, 280.0], [87.008202, 32.0], [87.7743, 22.0], [89.023804, 94.0], [90.022102, 26.0], [91.913002, 48.0], [94.847099, 23.0], [99.008301, 104.0], [101.024002, 999.0], [102.027496, 29.0], [103.039597, 45.0], [112.985397, 113.0], [113.0242, 351.0], [122.342003, 25.0], [125.0243, 69.0], [129.019196, 22.0], [143.034897, 45.0], [150.544693, 23.0], [159.029602, 106.0], [161.045303, 266.0], [164.217407, 25.0], [179.135406, 23.0], [207.537399, 20.0], [240.560593, 26.0], [259.810913, 23.0], [275.761688, 25.0], [319.212311, 815.0], [320.21579, 153.0], [333.227692, 30.0], [344.304504, 27.0], [367.953796, 22.0], [463.783691, 23.0], [465.270111, 448.0], [465.302185, 42.0], [466.273407, 71.0], [491.027588, 29.0], [491.063507, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 312.2675 Da; putative annotation: N/A; putative formula: C20H32N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331611", "EXTRACTSCAN": "10072", "SCANS": "10072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6795000000-e6dbcd490a147692ede3"}, "peaks": [[71.014, 313.0], [78.8592, 23.0], [83.014397, 23.0], [85.029999, 41.0], [87.009598, 52.0], [89.025101, 279.0], [101.025398, 195.0], [113.025703, 177.0], [116.309898, 21.0], [119.036102, 136.0], [130.183105, 21.0], [131.034698, 24.0], [143.034607, 43.0], [145.244293, 21.0], [161.044998, 54.0], [178.609695, 23.0], [179.054306, 140.0], [181.051697, 25.0], [194.397003, 26.0], [283.264587, 999.0], [297.281403, 41.0], [323.096985, 182.0], [341.108612, 499.0], [411.261902, 26.0], [598.708313, 25.0], [607.37323, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 254.0995 Da; putative annotation: N/A; putative formula: C6H20N6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_9_T10_NEG:scan:4965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331612", "EXTRACTSCAN": "10073", "SCANS": "10073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-6900000000-599e30eab32062c478a8"}, "peaks": [[71.012299, 18.0], [71.012802, 33.0], [71.013397, 40.0], [71.014, 34.0], [71.014503, 20.0], [72.991402, 19.0], [72.991997, 48.0], [72.9925, 79.0], [72.993103, 79.0], [72.993698, 50.0], [72.994301, 19.0], [75.006302, 50.0], [75.006897, 201.0], [75.0075, 437.0], [75.008102, 690.0], [75.008698, 706.0], [75.0093, 460.0], [75.010002, 226.0], [75.010597, 65.0], [75.0112, 23.0], [75.011803, 18.0], [87.008301, 26.0], [87.009102, 26.0], [87.009804, 18.0], [129.016495, 27.0], [129.017899, 57.0], [129.019302, 69.0], [129.020706, 48.0], [129.022095, 23.0], [131.602203, 18.0], [147.028702, 27.0], [147.030396, 27.0], [147.031998, 19.0], [165.033203, 64.0], [165.035202, 275.0], [165.037201, 606.0], [165.0392, 962.0], [165.041199, 999.0], [165.043198, 660.0], [165.045197, 333.0], [165.047195, 102.0], [165.049301, 35.0], [165.0513, 22.0], [170.730301, 18.0], [176.011993, 18.0], [328.099792, 19.0], [335.505005, 21.0], [335.510895, 20.0], [348.29071, 20.0], [348.296906, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Populoside (delta mass: 46.0069 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run717:scan:1801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331613", "EXTRACTSCAN": "10074", "SCANS": "10074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0400900000-2d256753af68ea286d67"}, "peaks": [[123.045197, 15.0], [134.037399, 16.0], [135.045197, 98.0], [161.024399, 133.0], [161.045593, 14.0], [179.035004, 441.0], [202.078796, 17.0], [285.076996, 87.0], [315.171295, 15.0], [323.077393, 11.0], [445.208405, 17.0], [446.211914, 13.0], [447.1297, 999.0], [447.213806, 210.0], [493.211304, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (S)-2-(Naphthalen-2-yloxy)propanoic acid (delta mass: 76.0315 Da; putative annotation: N/A; putative formula: C6H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE90_506:scan:8021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331614", "EXTRACTSCAN": "10075", "SCANS": "10075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-9be5edfc72b20bae2aec"}, "peaks": [[65.039101, 142.0], [65.042297, 11.0], [67.018501, 51.0], [75.023697, 16.0], [93.0345, 267.0], [115.055397, 999.0], [117.034599, 33.0], [119.050697, 11.0], [139.055496, 11.0], [141.070496, 13.0], [143.050201, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_9:scan:658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331615", "EXTRACTSCAN": "10076", "SCANS": "10076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-5980000000-50486351e52256c897d6"}, "peaks": [[55.549099, 15.0], [71.366898, 96.0], [73.027901, 124.0], [83.048698, 25.0], [85.027901, 20.0], [93.032799, 305.0], [94.979202, 119.0], [96.730499, 28.0], [96.736, 24.0], [96.959297, 19.0], [98.941299, 18.0], [99.007599, 43.0], [99.044098, 23.0], [109.028297, 27.0], [111.044296, 233.0], [135.172195, 17.0], [137.023407, 215.0], [143.033707, 25.0], [155.034607, 146.0], [157.615601, 20.0], [171.010803, 24.0], [173.044296, 698.0], [188.985001, 19.0], [214.964493, 158.0], [215.000305, 19.0], [232.975098, 136.0], [233.153595, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 152.0449 Da; putative annotation: N/A; putative formula: C4H4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:5160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331616", "EXTRACTSCAN": "10077", "SCANS": "10077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r29-4901000000-86cd0df3561ea9b7b1af"}, "peaks": [[57.033001, 43.0], [59.004501, 10.0], [59.009102, 19.0], [59.012402, 273.0], [71.012398, 142.0], [72.9916, 49.0], [73.027802, 14.0], [74.023102, 15.0], [75.007202, 175.0], [79.9561, 16.0], [80.9636, 19.0], [83.0121, 14.0], [85.027901, 406.0], [87.007103, 85.0], [89.022903, 78.0], [95.0121, 127.0], [99.007103, 209.0], [101.022697, 21.0], [103.002098, 69.0], [107.048599, 999.0], [108.052101, 14.0], [113.022697, 832.0], [115.001801, 56.0], [116.926804, 18.0], [117.017403, 83.0], [126.000298, 45.0], [129.017502, 64.0], [133.027695, 18.0], [151.0383, 766.0], [152.042801, 17.0], [157.012497, 25.0], [175.0233, 165.0], [193.033707, 35.0], [207.911896, 27.0], [212.001007, 31.0], [215.0, 13.0], [217.979706, 10.0], [225.921494, 18.0], [247.085999, 20.0], [267.932709, 15.0], [283.080688, 41.0], [285.944794, 17.0], [326.948914, 16.0], [327.070801, 491.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 356.1155 Da; putative annotation: N/A; putative formula: C16H20O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097065_n:scan:803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331617", "EXTRACTSCAN": "10078", "SCANS": "10078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9801000000-9f5f91ad1c7e3cbe6993"}, "peaks": [[59.012402, 999.0], [71.012398, 528.0], [72.9916, 32.0], [73.027901, 243.0], [81.032898, 42.0], [83.012299, 34.0], [85.028099, 143.0], [87.007202, 31.0], [89.023003, 474.0], [93.050697, 24.0], [97.028, 81.0], [101.023102, 582.0], [103.038696, 361.0], [113.023201, 41.0], [114.743301, 28.0], [115.038498, 40.0], [119.033798, 195.0], [125.023003, 448.0], [127.039101, 56.0], [143.033905, 67.0], [145.050003, 68.0], [153.018402, 55.0], [153.508408, 27.0], [154.394501, 28.0], [163.059998, 299.0], [168.041595, 168.0], [175.717102, 27.0], [183.065598, 113.0], [205.072098, 28.0], [210.740204, 29.0], [247.082901, 109.0], [292.904602, 27.0], [307.10379, 214.0], [342.076691, 39.0], [357.098206, 170.0], [523.645081, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 162.0436 Da; putative annotation: N/A; putative formula: C8H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331618", "EXTRACTSCAN": "10079", "SCANS": "10079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9130200000-95867da11b063752a656"}, "peaks": [[59.012501, 16.0], [71.012497, 31.0], [78.957703, 150.0], [79.955902, 39.0], [80.963799, 62.0], [85.028297, 11.0], [87.007401, 26.0], [96.958801, 999.0], [96.967796, 60.0], [98.954697, 16.0], [101.023102, 28.0], [113.0233, 28.0], [138.969696, 50.0], [150.969406, 13.0], [150.979599, 15.0], [166.964493, 13.0], [180.979996, 11.0], [210.991699, 11.0], [241.002197, 490.0], [242.005203, 31.0], [259.012787, 62.0], [337.079102, 32.0], [348.850311, 13.0], [421.066986, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 87.9797 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_060:scan:1626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331619", "EXTRACTSCAN": "10080", "SCANS": "10080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-5634ad8b19108082f260"}, "peaks": [[57.033798, 37.0], [59.013, 74.0], [96.958702, 37.0], [103.054199, 271.0], [115.038803, 38.0], [119.048897, 164.0], [122.749802, 22.0], [147.044403, 615.0], [163.039505, 48.0], [191.034393, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 83.9542 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089767:B9AB:scan:3072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331620", "EXTRACTSCAN": "10081", "SCANS": "10081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-a81e3a34edad90e329d7"}, "peaks": [[61.987202, 26.0], [96.959297, 26.0], [183.011307, 37.0], [273.207001, 39.0], [325.184113, 999.0], [326.1875, 77.0], [339.200104, 29.0], [340.202789, 321.0], [341.198395, 122.0], [342.198303, 14.0], [409.268097, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 866.4155 Da; putative annotation: N/A; putative formula: C54H54N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1045.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:12926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331621", "EXTRACTSCAN": "10082", "SCANS": "10082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kgc-8920000000-25484a5ac797a38fd688"}, "peaks": [[50.597401, 93.0], [55.077801, 118.0], [55.399399, 89.0], [59.013199, 750.0], [61.044399, 122.0], [71.013298, 427.0], [73.7845, 108.0], [87.008499, 380.0], [89.024101, 999.0], [91.913902, 394.0], [92.339104, 95.0], [92.462097, 107.0], [101.024399, 785.0], [102.921898, 120.0], [113.0243, 582.0], [115.426598, 109.0], [119.034897, 221.0], [125.024597, 258.0], [131.034607, 195.0], [133.237198, 105.0], [143.034897, 277.0], [161.045898, 286.0], [168.439102, 149.0], [171.102798, 137.0], [179.056, 305.0], [180.3629, 133.0], [188.610794, 147.0], [197.085007, 121.0], [201.009399, 112.0], [221.066605, 304.0], [227.453995, 119.0], [280.929108, 142.0], [293.212402, 321.0], [327.218109, 233.0], [379.8797, 126.0], [681.406128, 122.0], [693.506775, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(1-Benzyl-1H-imidazol-2-yl)-1H-1,2,3,4-tetrazole (delta mass: 16.1281 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_100_1-neg:scan:1819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331622", "EXTRACTSCAN": "10083", "SCANS": "10083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005a-0890000000-5fcd9e9964406c7f12eb"}, "peaks": [[97.123703, 14.0], [125.048103, 11.0], [139.042099, 12.0], [152.988602, 21.0], [167.067093, 15.0], [169.071198, 26.0], [177.110306, 28.0], [179.138107, 105.0], [180.361206, 15.0], [181.079102, 554.0], [183.802902, 18.0], [195.064102, 15.0], [196.173203, 20.0], [197.093506, 621.0], [198.092407, 46.0], [209.180496, 14.0], [210.139099, 15.0], [218.835907, 17.0], [219.614594, 11.0], [223.012894, 312.0], [224.042297, 74.0], [225.0858, 999.0], [231.825897, 30.0], [241.151703, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-Lactoylglutathione (delta mass: 172.0131 Da; putative annotation: N/A; putative formula: C6N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:2117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331623", "EXTRACTSCAN": "10084", "SCANS": "10084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0029000000-ca281281205b4b892e99"}, "peaks": [[96.968002, 88.0], [99.055901, 24.0], [197.0578, 67.0], [210.081696, 52.0], [215.069794, 61.0], [249.058899, 38.0], [259.024292, 19.0], [272.092102, 79.0], [288.063812, 40.0], [290.040314, 81.0], [306.072906, 21.0], [306.081085, 165.0], [306.088806, 83.0], [378.074585, 69.0], [378.099487, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 290.0399 Da; putative annotation: N/A; putative formula: C10H6N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:1742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331624", "EXTRACTSCAN": "10085", "SCANS": "10085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1190000000-2ee64ce87bc442ea4eb2"}, "peaks": [[78.957397, 13.0], [96.969101, 141.0], [168.989899, 21.0], [199.003204, 122.0], [259.023102, 219.0], [271.023193, 18.0], [289.033112, 999.0], [549.057678, 72.0], [549.083191, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 172.0736 Da; putative annotation: N/A; putative formula: C8H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331625", "EXTRACTSCAN": "10086", "SCANS": "10086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-9761000000-9e1a6ee15d567fcf9500"}, "peaks": [[50.169601, 14.0], [50.970901, 12.0], [52.009998, 14.0], [55.4902, 14.0], [56.933998, 17.0], [59.013199, 764.0], [61.9879, 21.0], [71.013397, 172.0], [73.029198, 73.0], [83.013603, 24.0], [84.200996, 17.0], [85.029099, 69.0], [87.008797, 19.0], [89.0243, 113.0], [90.238998, 18.0], [96.960098, 19.0], [99.008904, 39.0], [101.024399, 235.0], [113.024498, 122.0], [119.034897, 74.0], [129.019501, 108.0], [129.056198, 23.0], [143.035202, 27.0], [147.029602, 20.0], [159.029694, 51.0], [161.032196, 23.0], [161.045593, 444.0], [175.137802, 18.0], [177.040802, 95.0], [179.056, 21.0], [247.118301, 19.0], [291.108887, 999.0], [351.0737, 26.0], [351.129486, 72.0], [351.183197, 49.0], [351.2211, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 258.2543 Da; putative annotation: N/A; putative formula: C12H30N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:7918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331626", "EXTRACTSCAN": "10087", "SCANS": "10087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-6960000000-da1db99b27f03a0778a5"}, "peaks": [[57.0331, 33.0], [59.012402, 175.0], [71.012398, 74.0], [72.9916, 15.0], [73.028099, 10.0], [75.007202, 65.0], [85.027901, 308.0], [87.007202, 31.0], [89.022797, 23.0], [95.012199, 116.0], [99.007103, 103.0], [103.001999, 68.0], [109.027802, 65.0], [113.022697, 819.0], [113.042099, 16.0], [114.0261, 17.0], [115.0019, 25.0], [117.0177, 48.0], [129.017502, 39.0], [136.014694, 13.0], [157.012802, 19.0], [163.038193, 11.0], [175.022995, 249.0], [219.533997, 13.0], [239.070404, 13.0], [257.080292, 999.0], [258.083405, 45.0], [433.110596, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 214.0967 Da; putative annotation: N/A; putative formula: C10H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:8438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331627", "EXTRACTSCAN": "10088", "SCANS": "10088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btc-6910200000-303f4942c5423224e8b9"}, "peaks": [[50.447399, 18.0], [54.401402, 19.0], [56.504101, 22.0], [57.0331, 33.0], [59.009102, 32.0], [59.012299, 444.0], [60.670898, 19.0], [61.863201, 18.0], [64.726303, 18.0], [71.012398, 194.0], [72.991501, 300.0], [73.027802, 82.0], [75.007202, 152.0], [78.957397, 36.0], [83.048698, 202.0], [85.027802, 276.0], [87.007004, 88.0], [89.022697, 164.0], [95.0121, 84.0], [99.007103, 97.0], [100.908401, 25.0], [101.022697, 156.0], [103.001999, 192.0], [113.022697, 971.0], [115.001701, 34.0], [116.970299, 23.0], [117.0177, 38.0], [129.0177, 56.0], [131.033096, 163.0], [133.011902, 36.0], [141.014099, 23.0], [141.291199, 23.0], [152.994003, 25.0], [157.012497, 59.0], [157.953995, 22.0], [161.009094, 146.0], [163.022507, 39.0], [175.022995, 199.0], [187.111206, 36.0], [193.033493, 999.0], [221.126999, 29.0], [221.147797, 39.0], [231.101196, 261.0], [243.011398, 39.0], [325.017212, 20.0], [325.182892, 138.0], [407.131409, 699.0], [407.194, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097025_n:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331628", "EXTRACTSCAN": "10089", "SCANS": "10089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-9421000000-524d5e651ce7009013de"}, "peaks": [[53.333, 82.0], [55.893002, 67.0], [59.012199, 304.0], [71.012199, 279.0], [72.9916, 94.0], [75.007301, 81.0], [78.957802, 90.0], [80.162903, 83.0], [85.028, 88.0], [89.022903, 520.0], [96.958603, 999.0], [96.968002, 196.0], [101.022797, 209.0], [102.6381, 82.0], [113.023102, 251.0], [129.378998, 97.0], [138.031097, 265.0], [153.054504, 308.0], [157.291794, 90.0], [178.091599, 95.0], [179.055405, 104.0], [222.187897, 91.0], [225.597305, 84.0], [242.201706, 115.0], [256.92511, 107.0], [267.073608, 202.0], [288.932587, 101.0], [341.109802, 416.0], [387.098297, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 246.1832 Da; putative annotation: N/A; putative formula: C13H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run297:scan:1721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331629", "EXTRACTSCAN": "10090", "SCANS": "10090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1930600000-d1d6bb6422f36ead4ecb"}, "peaks": [[65.003304, 33.0], [71.013802, 100.0], [83.013802, 98.0], [85.029404, 36.0], [89.024498, 113.0], [93.0345, 22.0], [99.045097, 16.0], [101.024399, 83.0], [107.013901, 104.0], [108.021896, 16.0], [113.024399, 74.0], [119.035103, 48.0], [119.050499, 20.0], [121.029701, 56.0], [124.016602, 24.0], [125.024498, 471.0], [135.045303, 42.0], [137.024506, 76.0], [143.034698, 26.0], [145.029694, 39.0], [147.901993, 28.0], [147.910995, 44.0], [147.921295, 56.0], [147.930695, 45.0], [147.939896, 40.0], [149.024307, 20.0], [151.003799, 604.0], [152.011002, 18.0], [153.019897, 20.0], [160.016495, 35.0], [161.024597, 26.0], [161.045502, 56.0], [163.112793, 31.0], [168.006393, 28.0], [169.014404, 131.0], [173.502899, 26.0], [175.003403, 42.0], [177.457108, 17.0], [179.056198, 61.0], [202.050507, 61.0], [202.078796, 719.0], [202.0961, 40.0], [202.101105, 70.0], [202.107407, 36.0], [207.103104, 19.0], [235.134293, 24.0], [415.124512, 999.0], [415.155212, 66.0], [415.197296, 640.0], [415.229889, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2-octylpentanedioic acid (delta mass: 744.4617 Da; putative annotation: N/A; putative formula: C47H60N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3033:scan:490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331630", "EXTRACTSCAN": "10091", "SCANS": "10091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0960000000-f8857d5faeec91b2632e"}, "peaks": [[72.141098, 15.0], [95.524902, 24.0], [114.834396, 18.0], [146.984894, 14.0], [153.134506, 19.0], [155.140396, 134.0], [171.139297, 156.0], [171.422104, 16.0], [195.138596, 10.0], [197.153305, 999.0], [198.123901, 10.0], [198.161194, 18.0], [199.136307, 59.0], [200.135696, 14.0], [215.167603, 23.0], [241.1436, 34.0], [259.154297, 885.0], [259.443512, 15.0], [260.159698, 132.0], [470.996796, 18.0], [501.312714, 88.0], [597.080017, 15.0], [627.963623, 15.0], [631.079712, 16.0], [668.228577, 16.0], [825.0448, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 340.1217 Da; putative annotation: N/A; putative formula: C15H16N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_BG11_01_3289:scan:415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331631", "EXTRACTSCAN": "10092", "SCANS": "10092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0416900000-c7ebc88b7659e220af79"}, "peaks": [[150.028305, 81.0], [161.055496, 125.0], [165.056503, 115.0], [187.078506, 147.0], [188.086395, 87.0], [191.107101, 57.0], [241.091202, 78.0], [278.060699, 51.0], [285.156403, 39.0], [309.119598, 65.0], [311.132599, 89.0], [328.133698, 26.0], [341.141388, 564.0], [343.162292, 92.0], [401.158997, 56.0], [402.162598, 52.0], [403.172302, 999.0], [743.309082, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 184.1098 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_P:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331632", "EXTRACTSCAN": "10093", "SCANS": "10093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4910000000-d06d37126627f0b33b90"}, "peaks": [[57.033798, 11.0], [59.013, 154.0], [71.0131, 176.0], [72.992401, 223.0], [73.028702, 42.0], [75.008598, 25.0], [79.956802, 74.0], [85.028999, 348.0], [85.065804, 22.0], [87.008598, 22.0], [89.024002, 106.0], [95.013603, 115.0], [101.024101, 65.0], [103.003403, 85.0], [106.980598, 37.0], [113.024399, 999.0], [114.028297, 30.0], [115.003601, 52.0], [116.017899, 25.0], [124.007301, 106.0], [129.019806, 21.0], [131.034897, 69.0], [133.014008, 95.0], [157.014694, 25.0], [157.123398, 192.0], [175.024704, 164.0], [178.018494, 20.0], [193.035294, 495.0], [194.039505, 11.0], [198.1147, 30.0], [232.065704, 12.0], [241.119507, 282.0], [242.081207, 13.0], [242.123596, 10.0], [250.075699, 10.0], [256.092804, 23.0], [274.113708, 36.0], [308.079102, 29.0], [309.109985, 21.0], [310.13501, 29.0], [376.144104, 114.0], [377.142303, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 129.9508 Da; putative annotation: N/A; putative formula: H-2N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085108:zzx14026:scan:2628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331633", "EXTRACTSCAN": "10094", "SCANS": "10094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1509200000-cf262844b21082b282b6"}, "peaks": [[50.770401, 25.0], [56.663101, 24.0], [57.338699, 25.0], [62.707298, 25.0], [63.987701, 26.0], [74.166199, 31.0], [85.212303, 32.0], [112.984802, 34.0], [136.922195, 33.0], [183.011795, 513.0], [184.019806, 72.0], [224.090698, 32.0], [290.988007, 72.0], [325.184814, 999.0], [394.976593, 31.0], [455.142212, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-HYDROXYQUINOLINE (delta mass: 28.0325 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "172.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_Mt1B1:scan:596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331634", "EXTRACTSCAN": "10095", "SCANS": "10095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-d6b36a06385293035686"}, "peaks": [[81.0215, 499.0], [108.043098, 82.0], [115.044998, 128.0], [117.052299, 129.0], [142.049805, 236.0], [144.046005, 999.0], [144.065002, 381.0], [153.996399, 49.0], [172.041595, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 90.0227 Da; putative annotation: N/A; putative formula: C3H7OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LC-MS_Lab20_A_Neg_MS2_rep2:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331635", "EXTRACTSCAN": "10096", "SCANS": "10096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-0960000000-d8d7f73bff07256e9bfa"}, "peaks": [[128.034698, 17.0], [131.025894, 88.0], [147.021103, 377.0], [149.029907, 11.0], [149.037094, 258.0], [151.659607, 12.0], [152.032303, 12.0], [152.894897, 80.0], [152.904602, 16.0], [159.057907, 165.0], [173.417297, 87.0], [175.016495, 999.0], [177.067703, 15.0], [185.036194, 31.0], [188.607498, 13.0], [190.648697, 12.0], [193.026794, 14.0], [196.884995, 25.0], [203.046906, 303.0], [221.057602, 42.0], [229.025894, 35.0], [231.5513, 11.0], [241.904907, 12.0], [242.048401, 11.0], [247.037994, 75.0], [264.361115, 10.0], [265.048187, 977.0], [265.080414, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep1:scan:5303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331636", "EXTRACTSCAN": "10097", "SCANS": "10097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4490000000-950c28b93d0e3a2b398e"}, "peaks": [[69.034698, 209.0], [71.050301, 364.0], [107.050499, 16.0], [121.029602, 171.0], [134.037506, 77.0], [147.009003, 44.0], [149.097305, 108.0], [165.019806, 17.0], [177.092407, 185.0], [216.989807, 12.0], [221.082199, 999.0], [223.076797, 13.0], [223.134293, 23.0], [266.986206, 56.0], [267.068787, 12.0], [267.089111, 18.0], [267.105499, 20.0], [267.124115, 56.0], [267.1604, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Fusapyrone (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_24:scan:3624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331637", "EXTRACTSCAN": "10098", "SCANS": "10098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfs-0910002000-b81cd18afa9e862c099d"}, "peaks": [[59.012402, 53.0], [73.028, 11.0], [81.033096, 95.0], [83.012299, 80.0], [95.012398, 14.0], [95.048798, 20.0], [107.048798, 40.0], [108.020203, 60.0], [109.028, 28.0], [109.0644, 13.0], [111.0438, 28.0], [112.9841, 12.0], [121.064697, 15.0], [123.0802, 116.0], [127.075104, 12.0], [133.064606, 60.0], [151.075302, 999.0], [152.010696, 18.0], [153.054703, 30.0], [165.054504, 30.0], [166.0625, 39.0], [177.054993, 30.0], [177.091202, 47.0], [181.050003, 38.0], [187.060303, 11.0], [194.057693, 304.0], [195.065506, 620.0], [217.048004, 43.0], [226.047897, 35.0], [275.237701, 90.0], [298.105591, 134.0], [299.113495, 70.0], [301.290009, 34.0], [330.095703, 49.0], [417.302185, 19.0], [471.310791, 38.0], [501.322205, 228.0], [579.328491, 13.0], [597.342896, 14.0], [605.369507, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amorfrutin 2 (delta mass: 328.165 Da; putative annotation: N/A; putative formula: C24H24O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_27:scan:4851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331638", "EXTRACTSCAN": "10099", "SCANS": "10099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0039000000-03aa32406f6435f29345"}, "peaks": [[191.106995, 45.0], [203.106995, 13.0], [261.185791, 382.0], [305.17569, 999.0], [633.341797, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 46.0419 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_8LM_BESC-133-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run217:scan:1881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331639", "EXTRACTSCAN": "10100", "SCANS": "10100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900700000-3871ca3c623b0eba8a69"}, "peaks": [[71.013802, 29.0], [73.029404, 10.0], [83.050201, 94.0], [85.029404, 12.0], [93.0345, 13.0], [101.024399, 35.0], [109.029503, 44.0], [111.045197, 260.0], [113.024498, 39.0], [121.029602, 21.0], [123.045197, 364.0], [137.024399, 153.0], [145.029495, 95.0], [155.035004, 372.0], [159.029907, 13.0], [161.045502, 263.0], [163.0401, 14.0], [273.097992, 36.0], [285.0979, 85.0], [317.087708, 112.0], [423.129303, 999.0], [423.164398, 182.0], [469.134705, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 480.1211 Da; putative annotation: N/A; putative formula: C22H28N2O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331640", "EXTRACTSCAN": "10101", "SCANS": "10101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5900000000-11d03c2d1d98c928ecc5"}, "peaks": [[59.012501, 211.0], [71.012398, 105.0], [72.9916, 314.0], [85.028, 249.0], [87.049797, 91.0], [89.023102, 197.0], [91.790604, 121.0], [101.023102, 148.0], [103.002197, 271.0], [113.023201, 502.0], [124.4403, 92.0], [131.0336, 160.0], [173.992493, 117.0], [193.034897, 999.0], [229.642395, 84.0], [280.191711, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 784.4258 Da; putative annotation: N/A; putative formula: C41H60N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "963.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_16-01:scan:1636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331641", "EXTRACTSCAN": "10102", "SCANS": "10102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-7920000000-3cf38fac3995bcf4701b"}, "peaks": [[54.881199, 127.0], [59.0131, 478.0], [59.3634, 139.0], [64.751701, 127.0], [71.013397, 999.0], [89.024101, 889.0], [91.913597, 355.0], [95.948601, 163.0], [96.497398, 167.0], [101.024399, 976.0], [103.735703, 154.0], [109.417702, 153.0], [112.985497, 251.0], [113.024498, 352.0], [119.034698, 225.0], [123.203796, 148.0], [136.465393, 156.0], [144.110992, 186.0], [152.337204, 179.0], [161.045807, 438.0], [179.469498, 186.0], [179.926102, 178.0], [183.9095, 164.0], [189.945404, 167.0], [191.235794, 167.0], [200.164001, 183.0], [216.133408, 161.0], [221.067093, 432.0], [234.700302, 162.0], [314.755798, 201.0], [379.881012, 186.0], [647.172729, 196.0], [882.469727, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4687 - 40.0 eV (delta mass: 326.0413 Da; putative annotation: N/A; putative formula: C11H19O5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331642", "EXTRACTSCAN": "10103", "SCANS": "10103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3910000000-770654517e290f251076"}, "peaks": [[52.265099, 56.0], [55.516499, 59.0], [78.237801, 60.0], [79.736504, 67.0], [91.863701, 68.0], [92.025398, 229.0], [100.967697, 68.0], [115.811798, 60.0], [135.031296, 999.0], [152.871902, 56.0], [156.782593, 56.0], [230.182495, 56.0], [267.073486, 204.0], [568.864075, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 314.0637 Da; putative annotation: N/A; putative formula: C13H14O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:9980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331643", "EXTRACTSCAN": "10104", "SCANS": "10104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-4925120000-c77c20764d2f6f79f63c"}, "peaks": [[54.5378, 118.0], [68.116997, 115.0], [75.139297, 113.0], [77.3507, 129.0], [79.017197, 124.0], [84.202797, 114.0], [87.632401, 144.0], [91.9123, 162.0], [92.357002, 141.0], [109.029404, 162.0], [110.252502, 148.0], [116.703796, 146.0], [125.024399, 435.0], [127.340599, 177.0], [129.780304, 131.0], [130.550507, 137.0], [169.014297, 999.0], [207.1026, 468.0], [266.101288, 147.0], [313.05661, 301.0], [329.140106, 659.0], [330.143707, 186.0], [352.880402, 188.0], [407.809113, 174.0], [466.0, 169.0], [500.647003, 149.0], [510.152313, 165.0], [552.887085, 145.0], [565.276672, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 326.0992 Da; putative annotation: N/A; putative formula: C9H19N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:11504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331644", "EXTRACTSCAN": "10105", "SCANS": "10105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-6930000000-55c735617a62b638f2b6"}, "peaks": [[52.179901, 57.0], [58.4245, 54.0], [62.4258, 66.0], [65.896004, 61.0], [66.563499, 60.0], [67.787598, 64.0], [70.008102, 63.0], [70.300903, 77.0], [70.476196, 64.0], [81.953903, 73.0], [83.050003, 599.0], [89.0242, 151.0], [99.044502, 80.0], [103.392799, 80.0], [116.112801, 67.0], [121.370102, 84.0], [128.662003, 71.0], [147.045197, 268.0], [150.742493, 70.0], [161.060196, 93.0], [189.092102, 999.0], [190.095306, 219.0], [221.436707, 80.0], [263.454102, 74.0], [295.134094, 696.0], [331.256805, 83.0], [509.416901, 87.0], [602.999329, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 282.1912 Da; putative annotation: N/A; putative formula: C11H22N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:10882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331645", "EXTRACTSCAN": "10106", "SCANS": "10106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5789000000-fc835a149c39fcb316c6"}, "peaks": [[51.0317, 44.0], [57.8577, 47.0], [57.9827, 48.0], [59.013, 112.0], [61.769901, 51.0], [71.013, 67.0], [71.073799, 48.0], [75.567398, 46.0], [83.049698, 335.0], [85.0289, 72.0], [87.1408, 49.0], [89.023903, 113.0], [91.338501, 52.0], [91.913696, 76.0], [95.694702, 53.0], [101.024101, 134.0], [108.075798, 53.0], [109.029297, 127.0], [113.0243, 77.0], [119.034302, 65.0], [121.029198, 398.0], [122.0327, 106.0], [147.044998, 126.0], [161.045502, 99.0], [161.060898, 74.0], [168.354401, 53.0], [171.1026, 233.0], [171.9543, 55.0], [179.070908, 106.0], [205.086807, 704.0], [206.090103, 334.0], [206.883301, 62.0], [211.134003, 120.0], [253.092407, 579.0], [256.420105, 59.0], [274.560486, 61.0], [289.724792, 70.0], [310.613007, 57.0], [312.778107, 64.0], [327.12381, 284.0], [327.217499, 999.0], [328.127289, 369.0], [328.220886, 153.0], [329.128693, 64.0], [359.906311, 59.0], [433.002899, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 301.8411 Da; putative annotation: N/A; putative formula: H2N2O7S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:3123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331646", "EXTRACTSCAN": "10107", "SCANS": "10107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9465110000-84916fcb80becb7ed0d6"}, "peaks": [[59.012501, 885.0], [61.9869, 81.0], [66.093803, 85.0], [66.095299, 571.0], [71.012497, 483.0], [78.917397, 57.0], [78.957603, 395.0], [84.989197, 843.0], [89.023003, 684.0], [92.275597, 47.0], [101.023201, 584.0], [113.022903, 261.0], [118.968399, 62.0], [119.0336, 275.0], [151.112, 65.0], [152.994598, 628.0], [161.044998, 67.0], [178.553497, 47.0], [179.055893, 87.0], [199.168594, 54.0], [233.407898, 48.0], [234.528107, 50.0], [241.2173, 59.0], [255.232101, 294.0], [279.231903, 384.0], [280.237488, 75.0], [281.248596, 510.0], [282.250702, 66.0], [283.265594, 999.0], [284.267792, 350.0], [299.201111, 53.0], [303.23291, 336.0], [304.236603, 192.0], [305.215698, 502.0], [305.248291, 277.0], [327.232391, 182.0], [328.236908, 50.0], [339.201385, 56.0], [341.108887, 512.0], [342.111603, 84.0], [386.291412, 399.0], [468.070404, 47.0], [478.296509, 65.0], [480.442108, 646.0], [560.408875, 436.0], [580.255371, 49.0], [582.54248, 192.0], [642.390625, 72.0], [642.44458, 71.0], [642.490906, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 590.4186 Da; putative annotation: N/A; putative formula: C30H55N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.475000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:2473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331647", "EXTRACTSCAN": "10108", "SCANS": "10108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n99-9400000000-b49bf42f0240dae6d585"}, "peaks": [[56.0989, 273.0], [56.501301, 261.0], [59.012299, 628.0], [66.263298, 297.0], [71.012497, 999.0], [71.556297, 288.0], [75.275002, 284.0], [78.184097, 312.0], [88.9645, 306.0], [89.023102, 824.0], [90.953796, 300.0], [91.219398, 320.0], [101.022903, 787.0], [113.023102, 603.0], [126.626297, 301.0], [161.044907, 478.0], [181.262604, 354.0], [460.183899, 347.0], [515.345581, 433.0], [617.061523, 419.0], [717.254883, 369.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 90.3078 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S081:scan:30416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331648", "EXTRACTSCAN": "10109", "SCANS": "10109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0409100000-2d106cff9f5124ea4fd9"}, "peaks": [[183.007904, 554.0], [183.019501, 139.0], [184.014099, 35.0], [220.9711, 115.0], [325.185303, 999.0], [327.16861, 187.0], [379.184387, 201.0], [410.132111, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 492.2925 Da; putative annotation: N/A; putative formula: C29H40N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331649", "EXTRACTSCAN": "10110", "SCANS": "10110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9500001000-d7b2ecb06aabc84dac0b"}, "peaks": [[55.018299, 42.0], [56.5905, 11.0], [57.033901, 45.0], [58.005402, 21.0], [59.013302, 999.0], [59.0158, 12.0], [69.034103, 24.0], [71.013397, 511.0], [71.017502, 13.0], [72.992599, 43.0], [73.028999, 76.0], [74.594002, 15.0], [74.597603, 26.0], [83.013603, 59.0], [85.029198, 195.0], [87.0084, 65.0], [88.554398, 12.0], [89.0187, 25.0], [89.0242, 522.0], [91.649597, 13.0], [91.889503, 24.0], [92.079002, 14.0], [92.780602, 12.0], [95.013702, 49.0], [97.029297, 25.0], [97.8965, 11.0], [99.008698, 35.0], [101.0243, 422.0], [101.031097, 20.0], [113.016602, 14.0], [113.024498, 321.0], [119.035004, 250.0], [125.024597, 38.0], [131.035004, 39.0], [143.034698, 85.0], [149.045395, 38.0], [161.045197, 106.0], [179.056, 273.0], [184.961594, 14.0], [193.431396, 15.0], [214.158401, 15.0], [221.066498, 170.0], [245.0681, 22.0], [263.077393, 39.0], [323.098114, 26.0], [337.463409, 13.0], [347.244202, 23.0], [509.2966, 313.0], [671.348572, 613.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 760.3358 Da; putative annotation: N/A; putative formula: C45H48N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331650", "EXTRACTSCAN": "10111", "SCANS": "10111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000001-39e9323ff0b77cc1e8eb"}, "peaks": [[55.018002, 78.0], [57.033699, 55.0], [59.010799, 20.0], [59.012901, 999.0], [64.68, 40.0], [67.618599, 33.0], [68.461601, 36.0], [69.033699, 50.0], [70.894302, 48.0], [71.0131, 735.0], [72.9925, 50.0], [73.028702, 107.0], [83.013199, 68.0], [84.616798, 40.0], [85.028999, 249.0], [87.008301, 86.0], [89.024002, 430.0], [94.796097, 46.0], [95.013397, 83.0], [97.029404, 79.0], [99.008202, 77.0], [101.024101, 480.0], [113.024498, 450.0], [119.034798, 202.0], [125.0242, 114.0], [131.035004, 48.0], [143.034897, 100.0], [161.045197, 126.0], [167.030701, 40.0], [179.056107, 277.0], [221.066696, 292.0], [355.322388, 42.0], [383.118805, 72.0], [453.233307, 61.0], [586.616089, 53.0], [615.283386, 147.0], [829.065308, 51.0], [939.392273, 529.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 360.2902 Da; putative annotation: N/A; putative formula: C19H41N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331651", "EXTRACTSCAN": "10112", "SCANS": "10112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7304090000-eaef8514306ac4c0c202"}, "peaks": [[50.730301, 28.0], [56.069801, 27.0], [57.034901, 37.0], [59.014099, 278.0], [59.927502, 43.0], [71.014099, 199.0], [73.029503, 64.0], [83.015503, 33.0], [83.615898, 27.0], [85.0299, 43.0], [89.024597, 203.0], [101.024803, 233.0], [113.0252, 137.0], [119.035103, 68.0], [161.046799, 47.0], [187.133408, 39.0], [285.260986, 32.0], [299.39621, 35.0], [366.917297, 34.0], [375.278198, 31.0], [377.293213, 525.0], [511.035004, 165.0], [539.033813, 44.0], [539.3479, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate CollisionEnergy:102040 (delta mass: 138.0427 Da; putative annotation: N/A; putative formula: C6H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C6:scan:1944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331652", "EXTRACTSCAN": "10113", "SCANS": "10113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-6490000000-a68d6d66e6f8c7d9072c"}, "peaks": [[67.228401, 156.0], [79.957703, 639.0], [80.965202, 197.0], [173.784302, 171.0], [185.253601, 193.0], [195.949295, 156.0], [196.624207, 151.0], [207.409302, 178.0], [212.002899, 999.0], [224.935593, 208.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,3-DIMETHYLURIC ACID\"\" (delta mass: 329.9476 Da; putative annotation: N/A; putative formula: C7H2N6O6S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 30 eV:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331653", "EXTRACTSCAN": "10114", "SCANS": "10114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001s-0900000000-31b343092fbd8be9320f"}, "peaks": [[83.024597, 12.0], [110.035202, 149.0], [111.020203, 38.0], [123.006798, 37.0], [137.022003, 384.0], [138.029602, 209.0], [139.032104, 12.0], [160.841095, 43.0], [162.838104, 36.0], [164.987701, 23.0], [180.028, 999.0], [181.030502, 83.0], [195.051193, 791.0], [196.053894, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(16:0_18:1) - (2-aminoethoxy)[3-(hexadecanoyloxy)-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 703.7963 Da; putative annotation: N/A; putative formula: C6H15O25P7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1420.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:A2-2-2:scan:3957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331654", "EXTRACTSCAN": "10115", "SCANS": "10115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000100-989bbed0efd885f456df"}, "peaks": [[226.921906, 25.0], [234.010498, 33.0], [253.217499, 266.0], [254.219894, 50.0], [255.233398, 213.0], [256.236786, 77.0], [262.398285, 26.0], [281.247894, 999.0], [282.251892, 269.0], [283.264008, 59.0], [303.434814, 69.0], [329.289001, 28.0], [452.276398, 37.0], [458.194, 29.0], [463.622101, 28.0], [487.899292, 28.0], [553.220398, 28.0], [591.820923, 29.0], [610.717407, 31.0], [687.546082, 32.0], [696.758728, 27.0], [698.74231, 63.0], [716.52533, 200.0], [717.524414, 215.0], [773.981323, 29.0], [849.476074, 28.0], [1054.852539, 28.0], [1178.114868, 27.0], [1379.495239, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304979 Harmane (delta mass: 145.0417 Da; putative annotation: N/A; putative formula: C3H7N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:4284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331655", "EXTRACTSCAN": "10116", "SCANS": "10116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0920000000-76dc4997b04bc3e8b28d"}, "peaks": [[92.924004, 60.0], [122.900299, 92.0], [125.875801, 145.0], [160.839005, 79.0], [164.839096, 83.0], [180.067001, 28.0], [181.075806, 999.0], [238.091293, 130.0], [238.105301, 196.0], [326.136993, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Gly-Phe (delta mass: 44.0253 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:1598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331656", "EXTRACTSCAN": "10117", "SCANS": "10117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-0940000000-9181fa442eeb383910f5"}, "peaks": [[83.025902, 51.0], [84.043198, 16.0], [85.0411, 22.0], [91.054901, 112.0], [103.055801, 102.0], [112.051697, 198.0], [113.035698, 154.0], [118.067802, 12.0], [128.036697, 34.0], [129.041595, 44.0], [129.6539, 15.0], [130.061401, 966.0], [133.047501, 30.0], [133.057297, 15.0], [134.037796, 20.0], [139.054306, 15.0], [143.124603, 15.0], [146.064804, 10.0], [147.043594, 286.0], [160.0811, 27.0], [161.006104, 46.0], [164.070694, 728.0], [177.103302, 266.0], [187.009598, 23.0], [198.036697, 36.0], [200.1436, 60.0], [221.097, 29.0], [230.051804, 26.0], [230.073196, 13.0], [232.056702, 124.0], [234.126495, 52.0], [259.023193, 21.0], [278.115601, 999.0], [286.146515, 66.0], [304.090088, 22.0], [304.13559, 30.0], [322.096588, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 164.0842 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep3:scan:1277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331657", "EXTRACTSCAN": "10118", "SCANS": "10118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9610000000-69e2d4c451412f168a8e"}, "peaks": [[54.275501, 66.0], [58.006001, 75.0], [59.0112, 108.0], [59.013802, 999.0], [64.225502, 110.0], [64.316101, 57.0], [69.0345, 117.0], [71.014, 337.0], [72.992996, 107.0], [73.029602, 116.0], [77.589104, 58.0], [79.055397, 104.0], [80.965202, 137.0], [81.034599, 143.0], [85.029404, 185.0], [87.008904, 78.0], [89.024696, 296.0], [92.040604, 62.0], [99.045197, 192.0], [99.925797, 143.0], [100.9506, 67.0], [101.024498, 194.0], [109.363403, 57.0], [111.081299, 67.0], [113.920097, 55.0], [115.9207, 109.0], [116.928802, 70.0], [118.068497, 51.0], [119.034798, 80.0], [121.457001, 56.0], [122.823303, 72.0], [123.045197, 126.0], [125.775497, 54.0], [127.040398, 77.0], [128.035507, 74.0], [135.080093, 54.0], [137.096802, 93.0], [139.076706, 79.0], [145.050903, 289.0], [163.076202, 99.0], [181.087402, 573.0], [202.929901, 82.0], [208.158295, 56.0], [257.1297, 223.0], [287.112915, 173.0], [345.104187, 71.0], [345.151794, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:205060 (delta mass: 29.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S091:scan:12970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331658", "EXTRACTSCAN": "10119", "SCANS": "10119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0900000000-95fcdef025d69f59105a"}, "peaks": [[106.0625, 165.0], [118.060204, 87.0], [124.037201, 89.0], [124.041496, 268.0], [131.037094, 999.0], [132.042206, 141.0], [145.051697, 264.0], [146.061401, 772.0], [147.063599, 194.0], [165.132401, 206.0], [190.050903, 221.0], [213.112198, 58.0], [215.137207, 175.0], [217.110992, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyluric acid (delta mass: 14.0166 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:5725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331659", "EXTRACTSCAN": "10120", "SCANS": "10120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-4c0a08f76a610dc4b021"}, "peaks": [[61.988098, 148.0], [64.555801, 42.0], [66.315399, 36.0], [78.398201, 32.0], [102.716301, 35.0], [110.0355, 90.0], [111.039299, 106.0], [137.022797, 174.0], [138.026199, 268.0], [165.135696, 39.0], [178.290604, 36.0], [180.028793, 211.0], [181.031693, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 274.1782 Da; putative annotation: N/A; putative formula: C14H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331660", "EXTRACTSCAN": "10121", "SCANS": "10121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9121100000-6a5543fae352842a7535"}, "peaks": [[56.1646, 125.0], [57.0331, 250.0], [59.012299, 502.0], [62.7383, 143.0], [66.716301, 122.0], [71.012299, 612.0], [72.991402, 218.0], [73.027901, 162.0], [75.007401, 370.0], [76.532898, 128.0], [85.028099, 999.0], [89.022797, 200.0], [90.034103, 119.0], [91.789803, 125.0], [95.0121, 166.0], [96.959, 671.0], [113.023102, 772.0], [117.018501, 164.0], [151.689697, 121.0], [214.063202, 179.0], [229.086105, 138.0], [246.665497, 146.0], [251.807404, 145.0], [255.1604, 145.0], [273.170593, 419.0], [275.021301, 151.0], [351.162903, 574.0], [449.199402, 971.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 100.0523 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:1554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331661", "EXTRACTSCAN": "10122", "SCANS": "10122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3910000000-f9056b0d539406716bb3"}, "peaks": [[56.988602, 11.0], [60.3727, 10.0], [66.033302, 10.0], [69.498596, 54.0], [94.028503, 495.0], [94.034698, 17.0], [96.776299, 12.0], [96.7817, 19.0], [120.029503, 11.0], [120.0439, 103.0], [122.023201, 58.0], [124.038902, 125.0], [124.473801, 10.0], [136.038895, 77.0], [136.047501, 13.0], [138.054504, 124.0], [150.054703, 44.0], [152.034103, 17.0], [166.049606, 166.0], [168.050293, 16.0], [168.065308, 999.0], [208.532104, 13.0], [220.566406, 10.0], [268.0896, 13.0], [268.118286, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 168.1146 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331662", "EXTRACTSCAN": "10123", "SCANS": "10123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-5911400000-3b33151a55e2d86fd9d2"}, "peaks": [[53.821999, 42.0], [58.248001, 53.0], [59.0126, 313.0], [60.489399, 47.0], [71.012497, 345.0], [73.027901, 93.0], [81.121902, 58.0], [85.028297, 112.0], [89.023102, 392.0], [101.023102, 395.0], [107.290802, 64.0], [109.028397, 109.0], [113.023201, 148.0], [119.033897, 102.0], [123.044098, 78.0], [125.023499, 162.0], [131.033997, 143.0], [149.044098, 97.0], [149.379105, 61.0], [151.0392, 147.0], [159.028397, 60.0], [161.023895, 78.0], [161.0457, 104.0], [167.034195, 80.0], [177.018997, 134.0], [185.117996, 211.0], [198.208405, 63.0], [205.050705, 123.0], [289.071991, 168.0], [328.220612, 75.0], [333.191193, 178.0], [443.156494, 77.0], [465.233795, 999.0], [466.23819, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.1809 Da; putative annotation: N/A; putative formula: C11H20N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:14481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331663", "EXTRACTSCAN": "10124", "SCANS": "10124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07bs-8903000000-667a91e29243afdd97ae"}, "peaks": [[59.0159, 366.0], [59.022202, 190.0], [59.033298, 17.0], [71.014999, 305.0], [73.0308, 19.0], [83.013702, 120.0], [85.030098, 41.0], [89.0271, 999.0], [89.0532, 63.0], [101.025299, 396.0], [113.023598, 431.0], [115.073303, 94.0], [119.035797, 657.0], [131.0354, 76.0], [159.029297, 28.0], [161.030807, 56.0], [161.052307, 209.0], [163.041306, 140.0], [179.059097, 59.0], [209.1129, 95.0], [307.189789, 116.0], [356.256195, 83.0], [399.183807, 132.0], [399.216187, 220.0], [399.290588, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 492.1238 Da; putative annotation: N/A; putative formula: C29H21N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331664", "EXTRACTSCAN": "10125", "SCANS": "10125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-6911000000-a04b5b71a970efeb3760"}, "peaks": [[59.009499, 14.0], [59.012501, 347.0], [71.012398, 488.0], [72.991699, 21.0], [73.028099, 95.0], [78.957603, 20.0], [83.012299, 32.0], [85.023598, 12.0], [85.028099, 144.0], [87.007401, 75.0], [89.023003, 999.0], [90.026497, 12.0], [95.012497, 48.0], [97.028099, 46.0], [99.007401, 55.0], [101.016098, 14.0], [101.023003, 619.0], [101.029999, 18.0], [110.983902, 35.0], [111.007401, 16.0], [113.0149, 19.0], [113.023003, 618.0], [113.031197, 18.0], [115.038696, 15.0], [119.025101, 12.0], [119.0336, 304.0], [125.023201, 121.0], [131.033707, 238.0], [141.018494, 13.0], [143.033798, 129.0], [149.044403, 369.0], [161.044403, 300.0], [179.054993, 465.0], [185.021103, 31.0], [191.055099, 192.0], [221.065994, 379.0], [233.067001, 30.0], [263.075989, 49.0], [281.089294, 15.0], [293.087708, 30.0], [311.098785, 49.0], [323.098114, 26.0], [353.108612, 242.0], [383.118286, 123.0], [395.120392, 13.0], [515.087219, 11.0], [515.161072, 140.0], [589.492798, 12.0], [635.202087, 12.0], [650.671814, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 500.1731 Da; putative annotation: N/A; putative formula: C24H28N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331665", "EXTRACTSCAN": "10126", "SCANS": "10126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9810000000-92dd728b8f99bb048848"}, "peaks": [[55.017601, 17.0], [57.0331, 23.0], [58.0047, 18.0], [59.009399, 19.0], [59.012501, 624.0], [71.012398, 588.0], [72.991699, 55.0], [73.028, 92.0], [75.0075, 14.0], [81.032997, 27.0], [83.012299, 48.0], [85.028099, 214.0], [87.007301, 88.0], [89.023003, 999.0], [90.0261, 16.0], [91.7976, 15.0], [95.012703, 51.0], [97.028099, 41.0], [99.0075, 72.0], [101.023003, 652.0], [101.0299, 16.0], [111.007698, 18.0], [113.023003, 658.0], [113.031097, 16.0], [114.026398, 15.0], [119.025002, 22.0], [119.0336, 444.0], [125.023003, 135.0], [127.038597, 16.0], [131.0336, 69.0], [137.023804, 15.0], [141.0177, 17.0], [143.033707, 97.0], [149.044098, 33.0], [161.044601, 161.0], [167.0336, 13.0], [179.054993, 230.0], [191.054398, 13.0], [193.070801, 101.0], [203.055099, 14.0], [221.065994, 238.0], [221.086899, 18.0], [233.066605, 17.0], [245.066895, 23.0], [263.076385, 52.0], [337.114014, 20.0], [355.124786, 122.0], [383.118896, 33.0], [517.177307, 36.0], [670.101929, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 218.0806 Da; putative annotation: N/A; putative formula: C10H10N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:5933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331666", "EXTRACTSCAN": "10127", "SCANS": "10127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9511000000-6dfe98190283efdccf4f"}, "peaks": [[55.019299, 33.0], [59.014099, 999.0], [69.035004, 26.0], [71.014198, 536.0], [71.019302, 24.0], [73.0298, 121.0], [75.008904, 13.0], [81.034698, 30.0], [83.014503, 52.0], [85.029999, 104.0], [87.009102, 112.0], [89.017601, 17.0], [89.024803, 682.0], [89.031898, 11.0], [95.014297, 22.0], [97.030098, 99.0], [99.009399, 27.0], [101.024902, 672.0], [109.030296, 12.0], [113.024902, 272.0], [119.035698, 226.0], [121.029999, 12.0], [124.017799, 12.0], [125.025002, 176.0], [127.040703, 15.0], [131.035797, 31.0], [133.050903, 50.0], [139.041199, 28.0], [141.020706, 13.0], [143.035599, 81.0], [149.047394, 17.0], [161.046295, 146.0], [169.051804, 18.0], [179.057205, 37.0], [207.103607, 12.0], [217.0737, 17.0], [220.112106, 13.0], [221.067993, 39.0], [235.083496, 218.0], [245.069397, 14.0], [253.094193, 23.0], [260.144287, 47.0], [263.079712, 28.0], [264.332306, 11.0], [287.076996, 15.0], [305.087891, 16.0], [379.122894, 16.0], [397.136902, 462.0], [397.277191, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 528.2567 Da; putative annotation: N/A; putative formula: C39H32N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E5_Bell_pepper:scan:1702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331667", "EXTRACTSCAN": "10128", "SCANS": "10128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rr9-8900001000-750a9d27a940170a45f4"}, "peaks": [[57.033901, 19.0], [59.010101, 29.0], [59.013302, 999.0], [61.987499, 31.0], [71.009598, 21.0], [71.0131, 473.0], [72.9925, 56.0], [73.029297, 316.0], [83.013496, 83.0], [85.0289, 285.0], [87.0084, 113.0], [87.044502, 27.0], [89.0242, 504.0], [91.0186, 18.0], [97.029404, 28.0], [99.008301, 16.0], [101.024498, 728.0], [103.040001, 207.0], [108.0214, 23.0], [109.029503, 23.0], [112.985901, 28.0], [113.024597, 163.0], [115.040298, 127.0], [119.035004, 183.0], [123.045998, 226.0], [124.017303, 66.0], [125.0242, 81.0], [127.039902, 33.0], [131.0354, 101.0], [142.156494, 16.0], [143.035095, 203.0], [145.0504, 85.0], [152.012207, 62.0], [153.018005, 23.0], [161.024994, 32.0], [161.046402, 19.0], [163.061905, 321.0], [165.0569, 19.0], [167.035599, 485.0], [174.956802, 17.0], [181.051407, 20.0], [205.071198, 152.0], [247.084305, 18.0], [361.166901, 23.0], [371.208588, 58.0], [499.256104, 24.0], [517.26239, 303.0], [663.327026, 367.0], [672.196228, 16.0], [673.253784, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 581.5022 Da; putative annotation: N/A; putative formula: C35H67NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.558000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H7_neg1_BR1:scan:6922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331668", "EXTRACTSCAN": "10129", "SCANS": "10129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9700010700-d7d12af94570fd312610"}, "peaks": [[53.746101, 41.0], [59.012299, 174.0], [66.675301, 40.0], [70.826698, 266.0], [71.012299, 121.0], [79.396797, 78.0], [87.007301, 53.0], [89.023102, 403.0], [99.554802, 43.0], [101.023003, 195.0], [113.022903, 156.0], [119.033699, 251.0], [143.033401, 83.0], [149.044998, 56.0], [161.043594, 48.0], [179.055099, 200.0], [181.042892, 36.0], [310.275299, 88.0], [552.500916, 213.0], [714.55188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 284.1775 Da; putative annotation: N/A; putative formula: C19H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99RM_GW-9591-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run779:scan:3356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331669", "EXTRACTSCAN": "10130", "SCANS": "10130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0014090000-e4cdddab37296e7dba8a"}, "peaks": [[202.078796, 77.0], [283.17041, 48.0], [297.149689, 10.0], [299.165314, 20.0], [315.160187, 505.0], [555.311584, 29.0], [581.327026, 14.0], [599.33728, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 428.1681 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C20H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:2611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331670", "EXTRACTSCAN": "10131", "SCANS": "10131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9400010000-b064399bdfb2915a8143"}, "peaks": [[56.3993, 31.0], [59.012501, 999.0], [69.033203, 61.0], [71.012398, 747.0], [73.027901, 51.0], [83.012299, 58.0], [85.028198, 115.0], [85.064499, 35.0], [89.023102, 668.0], [97.028297, 79.0], [99.007301, 102.0], [101.022697, 169.0], [113.023003, 161.0], [125.022903, 511.0], [131.033295, 129.0], [131.069504, 75.0], [149.044403, 442.0], [179.055405, 49.0], [179.115204, 36.0], [191.054001, 38.0], [201.379196, 33.0], [271.906799, 31.0], [275.076599, 207.0], [287.497711, 33.0], [415.161987, 167.0], [445.171112, 50.0], [478.439514, 37.0], [577.214172, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 628.3483 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C32H52O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331671", "EXTRACTSCAN": "10132", "SCANS": "10132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6900000000-4621cc9f69e38aa9aff3"}, "peaks": [[57.0336, 61.0], [59.012699, 842.0], [65.1408, 59.0], [70.274498, 63.0], [70.525597, 54.0], [71.012703, 621.0], [73.028397, 125.0], [75.974197, 54.0], [82.1455, 59.0], [83.012802, 77.0], [85.028297, 208.0], [87.007599, 108.0], [89.0233, 692.0], [92.082397, 57.0], [95.012703, 74.0], [99.007599, 119.0], [101.0233, 864.0], [112.979797, 68.0], [113.023399, 467.0], [119.033699, 275.0], [123.259003, 58.0], [127.002502, 999.0], [131.034103, 131.0], [139.001999, 61.0], [143.034302, 132.0], [157.013199, 736.0], [161.044205, 285.0], [179.055405, 142.0], [185.219101, 58.0], [205.071304, 70.0], [221.065796, 147.0], [238.602402, 56.0], [303.502991, 251.0], [303.5242, 68.0], [390.040985, 62.0], [416.779907, 69.0], [467.299011, 106.0], [613.358276, 86.0], [645.350586, 139.0], [661.34198, 120.0], [707.471802, 66.0], [771.379028, 107.0], [779.1073, 69.0], [807.402588, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 356.1841 Da; putative annotation: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:7326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331672", "EXTRACTSCAN": "10133", "SCANS": "10133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-8922040000-458fe29e32aa3150e991"}, "peaks": [[52.125401, 225.0], [52.532299, 262.0], [59.012798, 639.0], [71.013, 382.0], [85.028297, 244.0], [89.023399, 820.0], [101.023399, 820.0], [113.023102, 246.0], [119.034103, 356.0], [145.238205, 235.0], [150.829605, 239.0], [161.044907, 389.0], [179.055405, 416.0], [206.088196, 247.0], [221.066193, 366.0], [229.095398, 287.0], [355.126099, 359.0], [373.184601, 394.0], [508.1604, 314.0], [535.240173, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 350.1012 Da; putative annotation: (1R,3R,4S,5R)-1,3,4-trihydroxy-5-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid; putative formula: C17H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:2824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331673", "EXTRACTSCAN": "10134", "SCANS": "10134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01td-3902000000-14b73d7289b4ec9e639a"}, "peaks": [[59.012501, 204.0], [63.483398, 51.0], [66.442497, 60.0], [71.012398, 253.0], [75.007797, 74.0], [85.028099, 466.0], [95.012398, 103.0], [99.006897, 111.0], [110.947098, 63.0], [113.0233, 298.0], [133.027405, 63.0], [134.035904, 303.0], [144.496597, 78.0], [149.059906, 82.0], [155.033401, 95.0], [160.015305, 287.0], [175.023697, 110.0], [175.039001, 999.0], [177.0186, 79.0], [193.050293, 703.0], [272.251495, 70.0], [314.663513, 68.0], [334.068604, 106.0], [349.09259, 772.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 192.065 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331674", "EXTRACTSCAN": "10135", "SCANS": "10135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-9881000000-63de662f5614a06021c6"}, "peaks": [[50.470299, 14.0], [59.014099, 546.0], [60.0177, 17.0], [61.018501, 48.0], [71.014198, 313.0], [73.029701, 18.0], [78.9599, 19.0], [78.986504, 35.0], [85.030098, 40.0], [87.009903, 18.0], [89.024696, 655.0], [89.038696, 33.0], [90.028297, 33.0], [91.029701, 81.0], [101.024803, 289.0], [103.029701, 25.0], [113.024597, 177.0], [119.035599, 253.0], [119.055199, 23.0], [121.040398, 25.0], [131.036499, 34.0], [135.0672, 125.0], [138.989105, 26.0], [140.964996, 19.0], [143.036194, 47.0], [149.046494, 237.0], [150.050293, 32.0], [151.050201, 103.0], [161.045898, 101.0], [166.983597, 30.0], [179.0569, 132.0], [181.058594, 33.0], [210.973602, 999.0], [211.026398, 25.0], [236.988602, 25.0], [267.000305, 168.0], [280.973389, 28.0], [282.994904, 161.0], [294.996613, 50.0], [297.119812, 382.0], [325.0065, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 169.1472 Da; putative annotation: N/A; putative formula: C10H19NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_66_Top10_posneg:scan:602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331675", "EXTRACTSCAN": "10136", "SCANS": "10136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9801000000-1e8ffdc14b30fe23ca23"}, "peaks": [[59.013, 85.0], [59.013199, 146.0], [59.013401, 194.0], [59.013599, 155.0], [59.013802, 89.0], [71.013, 212.0], [71.013298, 371.0], [71.013603, 505.0], [71.013802, 418.0], [71.014099, 245.0], [72.992104, 166.0], [72.992401, 340.0], [72.992699, 529.0], [72.992996, 552.0], [72.993301, 360.0], [72.993599, 172.0], [75.008301, 93.0], [75.008598, 110.0], [85.028702, 127.0], [85.028999, 241.0], [85.029404, 355.0], [85.0298, 330.0], [85.030098, 203.0], [85.030502, 86.0], [89.0242, 91.0], [89.024597, 112.0], [101.024399, 99.0], [103.003197, 95.0], [103.003601, 139.0], [103.004097, 127.0], [113.023102, 149.0], [113.023697, 288.0], [113.0243, 429.0], [113.024902, 402.0], [113.025398, 250.0], [113.026001, 109.0], [131.034607, 92.0], [131.035294, 96.0], [193.032104, 241.0], [193.033401, 559.0], [193.034698, 904.0], [193.035904, 999.0], [193.037201, 685.0], [193.038498, 360.0], [193.039703, 107.0], [362.17511, 99.0], [362.178406, 195.0], [362.181702, 293.0], [362.184906, 278.0], [362.188202, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 177.9355 Da; putative annotation: N/A; putative formula: C3H4N2O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_posneg:scan:1834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331676", "EXTRACTSCAN": "10137", "SCANS": "10137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2890000000-bfdd5ae0782cac632861"}, "peaks": [[59.013, 90.0], [59.013199, 149.0], [59.013401, 184.0], [59.013599, 136.0], [59.013802, 75.0], [79.956703, 52.0], [79.9571, 82.0], [79.957397, 88.0], [79.957703, 59.0], [109.028198, 44.0], [109.028702, 88.0], [109.029297, 135.0], [109.0298, 132.0], [109.030296, 83.0], [109.065598, 51.0], [109.066101, 60.0], [109.066597, 42.0], [119.049599, 45.0], [119.050201, 57.0], [119.050797, 43.0], [121.028397, 49.0], [121.028999, 82.0], [121.029602, 98.0], [121.030296, 71.0], [135.044403, 64.0], [135.045105, 93.0], [135.045898, 83.0], [135.0466, 50.0], [137.058594, 50.0], [137.059402, 138.0], [137.060196, 232.0], [137.060898, 292.0], [137.061707, 221.0], [137.062393, 127.0], [137.063202, 39.0], [181.047195, 45.0], [181.048401, 142.0], [181.0495, 254.0], [181.050705, 348.0], [181.051804, 288.0], [181.052994, 172.0], [181.054199, 64.0], [260.999908, 47.0], [261.002014, 175.0], [261.003906, 480.0], [261.006012, 809.0], [261.007904, 999.0], [261.009888, 745.0], [261.011902, 424.0], [261.013885, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 98.0369 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331677", "EXTRACTSCAN": "10138", "SCANS": "10138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-9710000000-48e51efcf4f7f3f151be"}, "peaks": [[57.034302, 26.0], [59.013599, 240.0], [70.048302, 21.0], [71.013802, 104.0], [72.992897, 45.0], [73.029404, 26.0], [73.0895, 18.0], [75.008598, 132.0], [83.804703, 20.0], [85.029404, 388.0], [87.008598, 83.0], [89.0243, 67.0], [89.590698, 18.0], [92.061096, 20.0], [94.461601, 19.0], [95.013802, 114.0], [97.029404, 289.0], [99.008698, 245.0], [103.0037, 97.0], [113.024399, 999.0], [115.003601, 29.0], [117.019302, 124.0], [129.019302, 116.0], [133.787201, 20.0], [157.013901, 22.0], [175.024597, 167.0], [175.035294, 16.0], [193.035904, 31.0], [229.081894, 27.0], [242.503693, 21.0], [265.379089, 21.0], [273.061615, 290.0], [273.089203, 35.0], [273.149292, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 225.1339 Da; putative annotation: N/A; putative formula: C8H15N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331678", "EXTRACTSCAN": "10139", "SCANS": "10139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2900000000-24079fa882452b95e9ba"}, "peaks": [[50.1619, 39.0], [50.617298, 43.0], [50.6833, 41.0], [59.0135, 191.0], [69.544601, 44.0], [71.013603, 120.0], [72.992897, 120.0], [75.008598, 125.0], [78.987602, 52.0], [85.029404, 285.0], [86.0326, 125.0], [89.024101, 93.0], [95.013397, 65.0], [99.008598, 85.0], [103.0037, 90.0], [113.024399, 999.0], [114.027496, 395.0], [115.028702, 219.0], [116.032204, 55.0], [117.019096, 77.0], [123.170097, 50.0], [133.065903, 159.0], [134.069504, 141.0], [157.403702, 47.0], [175.024994, 204.0], [176.028397, 103.0], [177.029694, 100.0], [179.1082, 168.0], [180.110901, 291.0], [193.035004, 386.0], [194.038895, 165.0], [195.039795, 500.0], [196.043594, 204.0], [206.572906, 46.0], [222.122894, 54.0], [223.097, 57.0], [224.101303, 152.0], [265.364685, 54.0], [297.664612, 50.0], [400.164307, 197.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 178.0843 Da; putative annotation: N/A; putative formula: C7H14O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331679", "EXTRACTSCAN": "10140", "SCANS": "10140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9613000000-0e03a98ee3fb90974832"}, "peaks": [[57.033298, 73.0], [59.0126, 674.0], [59.014198, 40.0], [60.540901, 32.0], [60.8923, 36.0], [68.563202, 34.0], [69.033401, 31.0], [69.3442, 35.0], [71.012604, 636.0], [72.991898, 45.0], [73.028297, 337.0], [75.0075, 248.0], [77.188797, 33.0], [77.8741, 31.0], [83.012703, 144.0], [85.028198, 538.0], [87.0075, 174.0], [87.4086, 35.0], [89.023201, 406.0], [95.012703, 98.0], [97.012299, 36.0], [97.028297, 45.0], [99.007698, 132.0], [99.0438, 54.0], [100.556999, 34.0], [101.023201, 999.0], [101.026604, 56.0], [103.002602, 67.0], [113.023201, 653.0], [117.018501, 37.0], [119.033897, 73.0], [125.023399, 68.0], [129.0186, 40.0], [131.033997, 73.0], [143.034302, 55.0], [145.413605, 33.0], [156.692093, 32.0], [161.044296, 196.0], [163.060303, 180.0], [170.199005, 32.0], [172.340103, 41.0], [177.075897, 262.0], [193.071106, 65.0], [215.727905, 742.0], [241.583801, 34.0], [300.359406, 39.0], [301.685486, 72.0], [320.783813, 34.0], [339.093597, 685.0], [339.129608, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 54.01 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E7_NEG:scan:1618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331680", "EXTRACTSCAN": "10141", "SCANS": "10141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9250000000-6e36b52f1a138767c9b0"}, "peaks": [[57.0224, 67.0], [57.033199, 157.0], [58.0047, 87.0], [59.0126, 672.0], [60.963299, 65.0], [63.1814, 70.0], [69.033302, 85.0], [70.135696, 260.0], [71.012299, 500.0], [73.028, 165.0], [73.967201, 74.0], [75.007301, 138.0], [80.122803, 69.0], [83.9048, 79.0], [85.028099, 219.0], [87.0439, 184.0], [87.832802, 80.0], [89.023102, 185.0], [99.043999, 299.0], [101.023102, 127.0], [127.074799, 108.0], [131.033493, 125.0], [132.263596, 72.0], [135.717804, 69.0], [153.054398, 144.0], [171.064697, 155.0], [200.568802, 72.0], [233.066101, 999.0], [233.102493, 561.0], [233.154007, 499.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 58.0047 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331681", "EXTRACTSCAN": "10142", "SCANS": "10142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9140000000-386dba06e0da73ed5377"}, "peaks": [[57.033298, 13.0], [59.009399, 16.0], [59.012501, 539.0], [59.015598, 12.0], [69.033203, 18.0], [70.230003, 26.0], [71.012497, 369.0], [72.991798, 81.0], [73.028099, 27.0], [75.007401, 466.0], [75.010597, 10.0], [75.011703, 17.0], [83.012604, 18.0], [85.028198, 38.0], [85.999603, 184.0], [87.007202, 15.0], [89.023201, 171.0], [95.012604, 14.0], [96.777496, 10.0], [101.023102, 132.0], [113.023003, 41.0], [117.017899, 34.0], [129.017807, 28.0], [148.008499, 12.0], [149.0439, 16.0], [163.060303, 11.0], [189.039597, 51.0], [207.0504, 999.0], [207.085403, 123.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 111.9481 Da; putative annotation: N/A; putative formula: H2O3P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331682", "EXTRACTSCAN": "10143", "SCANS": "10143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-3690000000-003781609617ea4bf1a1"}, "peaks": [[50.063202, 68.0], [60.3176, 67.0], [60.331299, 63.0], [65.341797, 62.0], [65.359901, 69.0], [65.364403, 63.0], [68.055901, 92.0], [68.085701, 80.0], [74.207497, 82.0], [74.472397, 97.0], [90.9702, 95.0], [91.9403, 83.0], [94.154999, 73.0], [99.924797, 95.0], [103.076103, 79.0], [103.919197, 337.0], [106.992104, 82.0], [121.574097, 74.0], [130.282501, 69.0], [134.893906, 76.0], [144.419205, 75.0], [146.960205, 158.0], [151.039398, 809.0], [152.042603, 100.0], [176.261795, 62.0], [177.956802, 68.0], [181.897293, 70.0], [184.0065, 134.0], [211.871094, 111.0], [216.921005, 107.0], [234.992203, 999.0], [235.995407, 95.0], [243.879105, 78.0], [253.003098, 358.0], [261.889587, 104.0], [279.856995, 397.0], [280.9823, 158.0], [280.998199, 381.0], [281.102905, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 276.1725 Da; putative annotation: N/A; putative formula: C17H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-ACR12b:scan:7469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331683", "EXTRACTSCAN": "10144", "SCANS": "10144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9440500000-d066ca53ee031e04ac9d"}, "peaks": [[50.582001, 32.0], [55.0172, 32.0], [57.032902, 33.0], [58.0042, 29.0], [59.007801, 23.0], [59.012199, 949.0], [59.015202, 43.0], [70.996002, 21.0], [71.012199, 708.0], [72.991501, 52.0], [73.027802, 205.0], [78.957603, 27.0], [83.012398, 92.0], [85.027901, 284.0], [87.007103, 56.0], [89.022797, 214.0], [92.192001, 59.0], [95.012299, 50.0], [96.958397, 91.0], [96.967796, 95.0], [97.028, 29.0], [99.007202, 129.0], [99.043503, 49.0], [101.022697, 641.0], [113.022903, 364.0], [119.033096, 29.0], [125.023003, 33.0], [129.018005, 58.0], [131.033203, 47.0], [143.033707, 60.0], [151.752808, 20.0], [156.960907, 22.0], [159.028702, 53.0], [160.5, 22.0], [161.044205, 290.0], [168.271805, 19.0], [185.449097, 19.0], [193.395905, 19.0], [227.199905, 26.0], [235.169601, 410.0], [251.166107, 164.0], [277.165405, 999.0], [341.759613, 20.0], [394.834686, 24.0], [395.207214, 217.0], [397.221985, 28.0], [409.207794, 298.0], [413.218201, 622.0], [455.22821, 751.0], [455.316803, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 368.0849 Da; putative annotation: N/A; putative formula: C17H21O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:3230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331684", "EXTRACTSCAN": "10145", "SCANS": "10145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gi-8943000000-203e7f50b5a48d89ba9f"}, "peaks": [[52.014099, 319.0], [59.0126, 427.0], [61.5536, 289.0], [61.5741, 333.0], [71.012703, 681.0], [89.023399, 472.0], [97.4748, 340.0], [101.023003, 417.0], [113.023903, 370.0], [114.828697, 335.0], [128.0345, 624.0], [130.086594, 496.0], [131.033798, 532.0], [149.982407, 291.0], [221.901596, 350.0], [247.168304, 287.0], [273.061798, 999.0], [355.161407, 649.0], [356.271088, 388.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 222.0369 Da; putative annotation: N/A; putative formula: C12H6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:7522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331685", "EXTRACTSCAN": "10146", "SCANS": "10146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-4945000000-63cb3dd6b30abb1ee98d"}, "peaks": [[50.458401, 46.0], [53.235199, 47.0], [55.4543, 48.0], [57.4547, 53.0], [58.354, 46.0], [58.818501, 59.0], [59.013199, 123.0], [60.043598, 43.0], [66.262398, 51.0], [68.492699, 55.0], [70.653503, 54.0], [71.013199, 58.0], [81.210098, 53.0], [83.049797, 298.0], [89.024002, 179.0], [91.912498, 76.0], [96.959801, 70.0], [109.0298, 130.0], [115.038803, 60.0], [119.417801, 71.0], [121.029503, 279.0], [123.008698, 138.0], [125.024399, 270.0], [135.029999, 336.0], [135.044693, 67.0], [147.045197, 92.0], [150.191406, 76.0], [154.032303, 72.0], [158.694397, 59.0], [166.998596, 77.0], [169.014008, 773.0], [170.007797, 68.0], [173.333694, 60.0], [183.781998, 59.0], [191.034897, 97.0], [194.073502, 65.0], [203.071701, 81.0], [205.086807, 824.0], [206.090195, 91.0], [211.040207, 133.0], [275.020111, 83.0], [282.902008, 60.0], [300.999115, 135.0], [321.077393, 159.0], [324.328003, 70.0], [327.123901, 999.0], [328.127197, 202.0], [381.148285, 71.0], [477.178406, 99.0], [502.817291, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 218.0786 Da; putative annotation: N/A; putative formula: C9H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:10334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331686", "EXTRACTSCAN": "10147", "SCANS": "10147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pl9-6894000000-8885a9e27de540c9b213"}, "peaks": [[59.013199, 148.0], [61.018101, 50.0], [70.201401, 44.0], [70.340302, 55.0], [71.013397, 161.0], [71.660698, 47.0], [71.991798, 46.0], [83.049896, 526.0], [83.051697, 51.0], [83.499001, 49.0], [85.029297, 67.0], [87.044998, 198.0], [87.632301, 48.0], [89.0242, 196.0], [90.977203, 54.0], [101.060699, 91.0], [109.029701, 147.0], [112.985603, 79.0], [121.029404, 587.0], [125.024597, 58.0], [126.917801, 54.0], [129.055801, 61.0], [135.045197, 375.0], [142.9216, 47.0], [144.924103, 52.0], [147.045502, 141.0], [161.061096, 75.0], [167.512405, 51.0], [169.014496, 151.0], [177.055695, 127.0], [179.072006, 70.0], [182.999603, 62.0], [189.649399, 52.0], [203.071198, 975.0], [203.079895, 82.0], [204.075302, 120.0], [205.086807, 999.0], [236.955307, 59.0], [245.685303, 57.0], [253.3535, 60.0], [325.108612, 153.0], [326.111511, 74.0], [327.123505, 759.0], [398.362396, 64.0], [545.201477, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 255.9442 Da; putative annotation: N/A; putative formula: C8H4N2O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:9478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331687", "EXTRACTSCAN": "10148", "SCANS": "10148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-5948200000-d5b59a7523dafb4afee2"}, "peaks": [[51.225498, 116.0], [54.966202, 94.0], [54.986698, 101.0], [56.9487, 121.0], [56.950298, 96.0], [62.312698, 96.0], [62.964298, 103.0], [62.966202, 91.0], [66.0383, 105.0], [67.362, 110.0], [83.049599, 594.0], [91.915001, 136.0], [109.029602, 241.0], [112.1632, 110.0], [121.029297, 850.0], [122.024597, 618.0], [126.938797, 119.0], [147.045502, 226.0], [151.003601, 236.0], [167.620407, 118.0], [169.014496, 276.0], [201.018402, 116.0], [205.086899, 999.0], [206.090607, 199.0], [232.660004, 134.0], [300.027191, 634.0], [301.034485, 624.0], [302.039795, 154.0], [327.124115, 404.0], [328.127594, 173.0], [332.168304, 118.0], [352.847107, 137.0], [366.530396, 123.0], [382.14209, 121.0], [396.506104, 137.0], [442.953308, 119.0], [447.093414, 443.0], [467.475891, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1565874 CollisionEnergy:102040 (delta mass: 288.0632 Da; putative annotation: N/A; putative formula: C10H17N4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:9546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331688", "EXTRACTSCAN": "10149", "SCANS": "10149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1930000000-78500e81db167cf071c6"}, "peaks": [[50.135601, 19.0], [52.586201, 23.0], [54.9053, 23.0], [56.001202, 22.0], [60.4394, 19.0], [62.184502, 22.0], [72.6856, 21.0], [72.738701, 23.0], [78.931801, 24.0], [91.913399, 52.0], [95.162598, 28.0], [107.013901, 48.0], [110.422897, 26.0], [125.024498, 76.0], [126.196899, 27.0], [135.045303, 307.0], [136.048599, 31.0], [144.220505, 28.0], [151.003693, 999.0], [152.007004, 69.0], [167.163193, 25.0], [169.014206, 190.0], [193.262405, 27.0], [209.078705, 28.0], [228.042404, 33.0], [258.437805, 25.0], [287.056, 560.0], [288.059692, 135.0], [290.483093, 28.0], [325.108887, 99.0], [330.941986, 25.0], [554.898376, 33.0], [568.76947, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 202.0797 Da; putative annotation: N/A; putative formula: C8H16N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:10385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331689", "EXTRACTSCAN": "10150", "SCANS": "10150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-7962000000-13d71890d97f91d5f40b"}, "peaks": [[59.0131, 651.0], [59.800598, 91.0], [63.5728, 101.0], [66.882004, 89.0], [71.013199, 476.0], [75.7388, 104.0], [87.044701, 138.0], [89.024002, 857.0], [97.6446, 145.0], [101.0242, 445.0], [101.0606, 120.0], [112.985298, 243.0], [113.0242, 243.0], [115.003197, 271.0], [119.034599, 143.0], [125.0243, 175.0], [131.034805, 242.0], [132.9646, 104.0], [133.014404, 151.0], [135.044998, 304.0], [149.045807, 144.0], [161.060303, 152.0], [169.014496, 260.0], [176.819107, 112.0], [189.203705, 112.0], [189.971497, 116.0], [203.071304, 999.0], [205.123093, 824.0], [206.126694, 136.0], [237.248398, 133.0], [249.113098, 342.0], [267.803894, 110.0], [301.0, 138.0], [325.10849, 503.0], [326.111298, 187.0], [409.535797, 136.0], [545.202698, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 562.1674 Da; putative annotation: N/A; putative formula: C31H32O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:1841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331690", "EXTRACTSCAN": "10151", "SCANS": "10151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0900810010-caf2364c1465bec3b12f"}, "peaks": [[109.029503, 16.0], [111.045097, 42.0], [121.029503, 10.0], [123.045097, 128.0], [137.024399, 692.0], [155.035004, 124.0], [161.045593, 74.0], [202.078796, 35.0], [273.098114, 17.0], [285.098114, 63.0], [317.087891, 52.0], [405.119385, 13.0], [423.105499, 15.0], [423.1297, 999.0], [449.1091, 10.0], [561.161499, 224.0], [847.266296, 208.0], [985.297119, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 108.06 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_QC_03:scan:4573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331691", "EXTRACTSCAN": "10152", "SCANS": "10152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4900000000-75a53e2084efad2d9fa5"}, "peaks": [[59.012299, 241.0], [71.012199, 244.0], [73.013603, 76.0], [73.028, 164.0], [75.029404, 86.0], [79.6465, 13.0], [83.0121, 22.0], [89.022697, 265.0], [97.027802, 86.0], [101.022697, 376.0], [107.052498, 999.0], [113.022797, 223.0], [114.630096, 16.0], [119.033302, 72.0], [125.022598, 17.0], [138.9216, 13.0], [143.033401, 59.0], [149.043503, 18.0], [161.043793, 300.0], [171.196899, 14.0], [178.3965, 15.0], [179.054794, 249.0], [198.602493, 68.0], [221.065002, 56.0], [302.856812, 19.0], [446.677185, 15.0], [449.308289, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-2-(4-hydroxybenzyl)-3-oxo-2,3-dihydro-1-benzofuran-4-yl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranoside (delta mass: 596.1571 Da; putative annotation: N/A; putative formula: C20H32N6O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1191.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8315:scan:246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331692", "EXTRACTSCAN": "10153", "SCANS": "10153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0280090000-da5febedde0741cd69f7"}, "peaks": [[125.023804, 118.0], [141.889206, 13.0], [151.002304, 59.0], [153.015503, 59.0], [163.002808, 16.0], [178.997696, 69.0], [215.071793, 11.0], [225.058197, 12.0], [241.051804, 11.0], [243.065002, 54.0], [259.060211, 406.0], [260.070587, 21.0], [269.044586, 418.0], [270.052307, 27.0], [287.055115, 219.0], [288.052094, 15.0], [311.053101, 14.0], [577.16272, 28.0], [595.167175, 999.0], [596.171875, 244.0], [597.178772, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 294.0686 Da; putative annotation: N/A; putative formula: C6H6N12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331693", "EXTRACTSCAN": "10154", "SCANS": "10154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-9750000000-a50b6cbf2b6d4fd81cd9"}, "peaks": [[54.016399, 34.0], [58.005699, 46.0], [59.013901, 481.0], [71.013901, 453.0], [72.009102, 68.0], [72.992897, 50.0], [74.024902, 213.0], [85.029602, 58.0], [89.024498, 424.0], [101.024498, 152.0], [101.285004, 41.0], [113.024399, 119.0], [114.056198, 58.0], [116.050697, 755.0], [119.034897, 165.0], [135.281494, 39.0], [142.066193, 134.0], [143.335297, 36.0], [174.003799, 37.0], [179.049896, 67.0], [203.070099, 999.0], [217.536804, 60.0], [304.832703, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin A1 (delta mass: 17.6591 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.882000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:1937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331694", "EXTRACTSCAN": "10155", "SCANS": "10155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0289000000-03f8bee73e7f728f09c0"}, "peaks": [[95.050201, 10.0], [109.0662, 41.0], [113.097504, 80.0], [123.081902, 24.0], [137.097595, 57.0], [163.113205, 16.0], [177.128906, 24.0], [185.118607, 16.0], [191.144699, 110.0], [209.118896, 58.0], [217.123993, 15.0], [219.175903, 70.0], [221.118896, 65.0], [223.134506, 73.0], [235.134506, 398.0], [255.212799, 12.0], [273.222992, 372.0], [275.202301, 11.0], [299.202209, 19.0], [317.213013, 999.0], [335.223602, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin A1 (delta mass: 17.975 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331695", "EXTRACTSCAN": "10156", "SCANS": "10156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0269000000-f78ce3cf2cc6fc5094f0"}, "peaks": [[80.916603, 22.0], [83.049797, 12.0], [97.065804, 11.0], [99.0811, 12.0], [109.066002, 32.0], [113.097397, 71.0], [121.066002, 11.0], [123.081596, 22.0], [137.097397, 54.0], [163.112701, 24.0], [177.128799, 22.0], [185.118896, 12.0], [191.144608, 93.0], [192.115799, 11.0], [193.1604, 13.0], [205.160797, 10.0], [207.139099, 30.0], [209.118698, 67.0], [217.123505, 14.0], [219.175705, 64.0], [221.118698, 71.0], [223.134293, 73.0], [235.134399, 382.0], [255.212296, 12.0], [271.207397, 13.0], [273.222992, 349.0], [275.202301, 12.0], [277.181793, 18.0], [291.233612, 14.0], [299.202393, 12.0], [308.904999, 15.0], [309.243805, 44.0], [317.213013, 999.0], [321.170807, 23.0], [335.223602, 144.0], [353.002686, 36.0], [353.162689, 13.0], [353.197388, 148.0], [353.234894, 94.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 388.3193 Da; putative annotation: N/A; putative formula: C22H44O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:4688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331696", "EXTRACTSCAN": "10157", "SCANS": "10157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-6900000000-a06620126d64a95f2f94"}, "peaks": [[55.018101, 53.0], [57.033798, 33.0], [59.013199, 521.0], [71.013298, 511.0], [72.9925, 38.0], [73.028999, 192.0], [78.3909, 37.0], [78.395699, 71.0], [83.013397, 74.0], [85.029099, 246.0], [87.008202, 24.0], [87.506302, 21.0], [89.024002, 42.0], [89.737297, 20.0], [95.013603, 91.0], [97.029099, 63.0], [99.008698, 37.0], [101.017601, 31.0], [101.024399, 924.0], [101.029999, 22.0], [113.017097, 33.0], [113.024597, 583.0], [129.019302, 26.0], [133.0504, 46.0], [151.087296, 22.0], [161.0457, 999.0], [161.059494, 47.0], [183.686996, 22.0], [235.082703, 45.0], [267.268585, 71.0], [295.101288, 22.0], [313.574402, 129.0], [503.363007, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 676.1918 Da; putative annotation: N/A; putative formula: C43H32O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1017.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:4947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331697", "EXTRACTSCAN": "10158", "SCANS": "10158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0915000000-1e0e52c5fa45c0e5be14"}, "peaks": [[73.027397, 31.0], [89.021896, 21.0], [97.026802, 21.0], [101.023598, 68.0], [113.025101, 10.0], [115.036102, 23.0], [143.035797, 77.0], [161.042999, 999.0], [179.055298, 382.0], [263.077393, 129.0], [281.091705, 45.0], [333.057587, 74.0], [341.110413, 866.0], [401.129913, 34.0], [623.200012, 13.0], [675.175293, 17.0], [683.236816, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 152.0111 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:10338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331698", "EXTRACTSCAN": "10159", "SCANS": "10159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5429000000-5a610679196b5d22656a"}, "peaks": [[51.070599, 67.0], [52.354401, 51.0], [57.0765, 59.0], [58.838699, 54.0], [66.198601, 67.0], [69.822098, 55.0], [71.013298, 68.0], [75.963203, 72.0], [79.3153, 73.0], [83.049896, 221.0], [89.0243, 67.0], [91.152397, 63.0], [96.487801, 71.0], [98.713699, 64.0], [108.014297, 67.0], [109.029602, 220.0], [121.029602, 125.0], [125.0243, 74.0], [166.812698, 70.0], [168.123093, 72.0], [169.014099, 114.0], [190.852005, 74.0], [205.087097, 216.0], [237.113403, 208.0], [287.954712, 82.0], [300.998596, 73.0], [314.776001, 69.0], [327.124603, 176.0], [346.273804, 75.0], [359.149811, 999.0], [360.153595, 238.0], [453.499908, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 194.094 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331699", "EXTRACTSCAN": "10160", "SCANS": "10160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6910000000-d8a4de5271b3c265d0ba"}, "peaks": [[55.017399, 42.0], [57.033199, 43.0], [58.004601, 37.0], [59.012501, 743.0], [71.008598, 24.0], [71.012398, 327.0], [72.9916, 60.0], [73.028099, 123.0], [75.007301, 86.0], [83.012398, 104.0], [85.028099, 200.0], [85.999603, 26.0], [87.007401, 34.0], [89.023003, 126.0], [91.7967, 28.0], [91.801598, 34.0], [95.012604, 39.0], [99.007202, 75.0], [101.022903, 336.0], [102.117401, 25.0], [109.027702, 28.0], [111.007202, 26.0], [113.023201, 148.0], [119.033401, 46.0], [121.028297, 75.0], [125.023399, 24.0], [129.018295, 30.0], [135.0439, 42.0], [137.023407, 34.0], [147.028793, 59.0], [149.059799, 53.0], [151.038696, 26.0], [161.045105, 25.0], [164.047195, 86.0], [164.083206, 999.0], [165.040497, 33.0], [165.054794, 36.0], [165.091202, 115.0], [167.034393, 46.0], [178.062698, 35.0], [179.070099, 40.0], [181.013504, 44.0], [181.050095, 76.0], [196.073105, 272.0], [197.044601, 26.0], [207.101898, 54.0], [211.096695, 333.0], [225.112503, 218.0], [358.128601, 38.0], [373.150299, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 332.1834 Da; putative annotation: N/A; putative formula: C16H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:2115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331700", "EXTRACTSCAN": "10161", "SCANS": "10161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ika-2940400000-31d61a2f04673774b38c"}, "peaks": [[71.013802, 127.0], [73.029404, 154.0], [83.013802, 27.0], [85.029503, 66.0], [87.008698, 50.0], [87.045097, 29.0], [89.024399, 137.0], [93.034599, 25.0], [96.960098, 46.0], [101.024399, 311.0], [103.0401, 82.0], [113.024498, 52.0], [115.040199, 111.0], [119.035004, 71.0], [119.050499, 25.0], [125.024498, 66.0], [131.035004, 111.0], [133.0298, 22.0], [135.045303, 45.0], [137.024704, 19.0], [143.035095, 124.0], [145.029602, 21.0], [145.050705, 57.0], [147.916306, 34.0], [147.925995, 29.0], [147.936096, 20.0], [152.011505, 20.0], [152.995895, 28.0], [161.024506, 144.0], [161.045395, 27.0], [163.061295, 872.0], [179.035004, 20.0], [179.056305, 41.0], [202.037796, 21.0], [202.050293, 47.0], [202.078796, 447.0], [202.100998, 39.0], [205.071793, 173.0], [243.102905, 27.0], [257.044891, 28.0], [265.092987, 128.0], [287.09259, 186.0], [287.222992, 102.0], [325.113892, 32.0], [449.144409, 29.0], [449.239197, 999.0], [449.266205, 34.0], [495.09549, 68.0], [495.130188, 24.0], [495.225098, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sotalol (delta mass: 30.0071 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B2_589:scan:1100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331701", "EXTRACTSCAN": "10162", "SCANS": "10162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0190000000-cdab38800cd0e1596d8e"}, "peaks": [[50.339298, 55.0], [70.866402, 43.0], [100.9673, 60.0], [117.034698, 106.0], [144.708099, 52.0], [198.055801, 192.0], [210.054993, 73.0], [225.067307, 131.0], [227.084198, 66.0], [241.098007, 459.0], [253.097595, 435.0], [257.093292, 137.0], [271.10849, 999.0], [301.118896, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_078:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331702", "EXTRACTSCAN": "10163", "SCANS": "10163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9100000000-35d1ab060c69388e5046"}, "peaks": [[55.0182, 95.0], [57.0336, 233.0], [59.012901, 243.0], [63.225201, 83.0], [71.013, 180.0], [71.205399, 78.0], [72.991997, 111.0], [73.028397, 111.0], [75.007301, 117.0], [85.028099, 154.0], [87.007401, 999.0], [92.027, 72.0], [92.806801, 79.0], [100.929703, 78.0], [101.023201, 163.0], [109.525002, 94.0], [113.023499, 97.0], [257.293488, 80.0], [282.813202, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 69.9731 Da; putative annotation: N/A; putative formula: H-2N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089767:B9AB:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331703", "EXTRACTSCAN": "10164", "SCANS": "10164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-21152e5a591d1abbab1d"}, "peaks": [[87.924301, 12.0], [101.924004, 13.0], [103.919403, 14.0], [117.013199, 394.0], [123.945702, 14.0], [149.003098, 10.0], [158.9608, 12.0], [161.002899, 999.0], [162.006699, 32.0], [204.016907, 23.0], [204.992996, 206.0], [205.016403, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 202.047 Da; putative annotation: N/A; putative formula: C12H12O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_B:scan:636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331704", "EXTRACTSCAN": "10165", "SCANS": "10165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1921000000-d37e5462950480f0fcf6"}, "peaks": [[57.0331, 47.0], [59.012299, 24.0], [61.008801, 21.0], [71.012398, 35.0], [75.007401, 10.0], [85.028099, 59.0], [89.023201, 12.0], [97.028, 37.0], [99.007301, 197.0], [110.034798, 10.0], [111.007599, 18.0], [113.023201, 23.0], [115.0196, 23.0], [119.0158, 32.0], [123.007301, 39.0], [129.018097, 999.0], [130.021698, 32.0], [141.018295, 50.0], [141.034897, 23.0], [157.030502, 25.0], [159.029007, 172.0], [167.014893, 37.0], [175.042206, 156.0], [177.039703, 361.0], [178.042801, 11.0], [184.029602, 30.0], [185.025497, 246.0], [202.039795, 49.0], [203.036301, 482.0], [204.039703, 11.0], [219.049606, 14.0], [221.046799, 11.0], [237.060806, 37.0], [318.149994, 38.0], [343.065887, 23.0], [361.078003, 23.0], [378.973297, 16.0], [379.085602, 18.0], [396.103088, 28.0], [396.862213, 18.0], [397.09491, 205.0], [397.133698, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 159.9467 Da; putative annotation: N/A; putative formula: C4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331705", "EXTRACTSCAN": "10166", "SCANS": "10166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3901000000-1498d2202388744bb5a5"}, "peaks": [[59.012299, 323.0], [67.268997, 530.0], [71.012398, 95.0], [89.022797, 364.0], [94.673103, 57.0], [101.022797, 71.0], [113.023102, 67.0], [114.305199, 52.0], [114.947899, 101.0], [115.013397, 55.0], [116.927002, 222.0], [119.0336, 225.0], [129.018005, 264.0], [143.034302, 56.0], [158.081207, 472.0], [158.938004, 999.0], [159.028702, 92.0], [159.040298, 58.0], [159.064896, 226.0], [159.084503, 231.0], [159.099701, 50.0], [179.054794, 310.0], [341.107697, 479.0], [363.608612, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 208.0424 Da; putative annotation: N/A; putative formula: C8H8N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_3:scan:1531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331706", "EXTRACTSCAN": "10167", "SCANS": "10167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0692000000-52c95dda0c70c88e9a4e"}, "peaks": [[121.023804, 40.0], [149.017502, 355.0], [164.040695, 275.0], [179.063705, 151.0], [193.006607, 50.0], [208.029999, 88.0], [223.052307, 999.0], [224.055695, 53.0], [310.582397, 12.0], [371.249298, 11.0], [385.099609, 290.0], [385.146515, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3-Indolylmethylene)barbituric acid (delta mass: 305.156 Da; putative annotation: N/A; putative formula: C16H23N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C2_Hilic_neg:scan:3576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331707", "EXTRACTSCAN": "10168", "SCANS": "10168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-89fb76b4ae6b67a12d3d"}, "peaks": [[61.9818, 28.0], [61.988899, 47.0], [79.957603, 54.0], [81.955803, 87.0], [96.959099, 47.0], [113.036003, 115.0], [139.049698, 56.0], [153.064102, 89.0], [155.078796, 60.0], [165.542007, 46.0], [166.053299, 999.0], [167.057098, 294.0], [168.048401, 924.0], [169.055206, 78.0], [170.051102, 86.0], [170.097305, 94.0], [171.076401, 86.0], [184.109802, 89.0], [190.088806, 124.0], [196.107697, 84.0], [201.094894, 17.0], [236.1008, 129.0], [254.048203, 305.0], [272.062012, 405.0], [272.074493, 20.0], [295.133209, 21.0], [307.145813, 84.0], [309.185394, 105.0], [339.212189, 44.0], [380.151398, 117.0], [431.256012, 50.0], [559.346191, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 214.0959 Da; putative annotation: N/A; putative formula: C10H18N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:7878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331708", "EXTRACTSCAN": "10169", "SCANS": "10169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9810300000-a9cbf4b84d556d9010d9"}, "peaks": [[59.012402, 549.0], [71.012398, 482.0], [72.991501, 304.0], [73.027802, 108.0], [74.023102, 139.0], [75.007401, 363.0], [77.689102, 43.0], [78.957497, 87.0], [83.048599, 57.0], [85.027901, 394.0], [87.007103, 222.0], [89.022697, 216.0], [89.540604, 40.0], [92.926399, 69.0], [99.007004, 43.0], [101.022697, 119.0], [103.0019, 123.0], [113.022697, 999.0], [115.001801, 56.0], [116.926697, 71.0], [121.027702, 56.0], [131.033203, 128.0], [156.803406, 45.0], [157.011597, 50.0], [157.767593, 43.0], [161.008698, 230.0], [162.857101, 42.0], [167.621597, 42.0], [175.023407, 166.0], [187.111603, 47.0], [193.033401, 557.0], [200.175903, 40.0], [209.077499, 146.0], [215.106796, 54.0], [220.510605, 123.0], [243.013901, 60.0], [264.914795, 55.0], [267.034698, 48.0], [302.02121, 40.0], [320.559906, 41.0], [344.447815, 43.0], [406.999786, 45.0], [407.131012, 939.0], [407.207489, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 464.141 Da; putative annotation: N/A; putative formula: C18H32N4O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331709", "EXTRACTSCAN": "10170", "SCANS": "10170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0903000000-40f6d43a5adda1c9949a"}, "peaks": [[117.033798, 11.0], [134.036194, 181.0], [149.059601, 37.0], [155.033905, 20.0], [173.044296, 46.0], [173.522095, 10.0], [173.542892, 105.0], [191.054901, 30.0], [193.049393, 999.0], [193.066803, 11.0], [194.052795, 26.0], [367.10199, 530.0], [368.105286, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309357 Coumaroyl Hexoside (isomer of 691, 692) (delta mass: 327.1039 Da; putative annotation: N/A; putative formula: C9H13N9O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "652.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331710", "EXTRACTSCAN": "10171", "SCANS": "10171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0902000000-a8d670e0d726176cab0a"}, "peaks": [[119.049301, 257.0], [120.052696, 81.0], [163.039093, 999.0], [163.054306, 18.0], [163.062607, 12.0], [164.042404, 405.0], [165.044601, 14.0], [173.543304, 62.0], [325.091797, 218.0], [326.095215, 219.0], [327.097595, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,8-Dihydroxy-6-methoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 462.1739 Da; putative annotation: N/A; putative formula: C25H28N4OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331711", "EXTRACTSCAN": "10172", "SCANS": "10172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0269000000-7247e93f87b6d20ccb92"}, "peaks": [[94.576797, 10.0], [103.653801, 11.0], [142.979202, 15.0], [148.735703, 27.0], [148.7453, 61.0], [148.7565, 49.0], [148.766205, 22.0], [152.011093, 37.0], [153.276398, 20.0], [171.322693, 18.0], [173.538193, 105.0], [200.285202, 22.0], [206.992706, 265.0], [222.016006, 527.0], [223.020798, 36.0], [228.464798, 21.0], [300.997589, 40.0], [316.749908, 22.0], [370.054413, 31.0], [385.077301, 999.0], [386.079803, 63.0], [461.1315, 118.0], [558.926086, 25.0], [615.81842, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308962 Tetrasaccharides (Hex-Hex-Hex-Hex) (delta mass: 504.1692 Da; putative annotation: N/A; putative formula: C24H24N8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1169.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331712", "EXTRACTSCAN": "10173", "SCANS": "10173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0903008000-82629e6c42b3863b22f8"}, "peaks": [[109.996803, 18.0], [111.281799, 30.0], [113.023598, 46.0], [116.264603, 21.0], [129.306, 29.0], [131.081894, 27.0], [143.033997, 39.0], [161.044907, 61.0], [173.544098, 736.0], [179.055099, 201.0], [221.065903, 96.0], [222.891495, 33.0], [310.376892, 43.0], [341.10849, 103.0], [351.977203, 37.0], [383.118011, 240.0], [485.149414, 83.0], [503.159607, 95.0], [665.213318, 999.0], [666.218079, 131.0], [725.478516, 49.0], [827.272522, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bergaptol (delta mass: 79.9607 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:1418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331713", "EXTRACTSCAN": "10174", "SCANS": "10174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-346bf33deeb372d88c53"}, "peaks": [[88.038803, 33.0], [88.039597, 57.0], [88.040398, 76.0], [88.041199, 60.0], [88.042, 35.0], [96.959702, 30.0], [96.960602, 28.0], [117.030502, 36.0], [117.0317, 131.0], [117.032898, 265.0], [117.034103, 402.0], [117.035301, 385.0], [117.036499, 243.0], [117.037697, 111.0], [117.038902, 29.0], [119.049301, 23.0], [119.050499, 30.0], [145.025406, 28.0], [145.026993, 55.0], [145.028702, 82.0], [145.030304, 73.0], [145.031998, 44.0], [147.044006, 31.0], [147.0457, 36.0], [147.047394, 25.0], [163.037201, 23.0], [163.0392, 36.0], [163.041199, 34.0], [163.043198, 21.0], [173.020996, 36.0], [173.023193, 58.0], [173.025299, 57.0], [173.027496, 36.0], [201.009903, 77.0], [201.012604, 307.0], [201.015305, 643.0], [201.018005, 999.0], [201.020706, 994.0], [201.023407, 643.0], [201.026093, 313.0], [201.028793, 96.0], [201.031494, 38.0], [201.034195, 30.0], [201.036896, 21.0], [281.238586, 72.0], [281.243011, 138.0], [281.247498, 198.0], [281.252014, 173.0], [281.256409, 105.0], [281.260895, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 181.062 Da; putative annotation: N/A; putative formula: C4H12N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_32_T10_NEG:scan:4173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331714", "EXTRACTSCAN": "10175", "SCANS": "10175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-2ddf89451b1ae31ea8e2"}, "peaks": [[71.874802, 45.0], [71.875397, 52.0], [71.875999, 45.0], [72.0439, 131.0], [72.044502, 251.0], [72.045097, 361.0], [72.0457, 309.0], [72.046204, 180.0], [72.046799, 62.0], [85.039703, 52.0], [85.040398, 76.0], [85.0411, 77.0], [85.041901, 53.0], [98.036201, 48.0], [118.076103, 47.0], [127.047699, 75.0], [127.049004, 182.0], [127.0504, 299.0], [127.051804, 319.0], [127.053101, 212.0], [127.054497, 107.0], [140.043106, 44.0], [140.044693, 85.0], [140.046204, 171.0], [140.047806, 147.0], [140.049393, 67.0], [154.057999, 50.0], [154.059799, 117.0], [154.0616, 174.0], [154.063507, 159.0], [154.065308, 72.0], [180.0513, 47.0], [180.053604, 57.0], [180.055893, 50.0], [197.058197, 44.0], [197.060806, 228.0], [197.0634, 547.0], [197.065994, 896.0], [197.068695, 999.0], [197.071304, 691.0], [197.073898, 369.0], [197.076508, 116.0], [222.253403, 47.0], [251.8181, 44.0], [251.821899, 55.0], [251.825699, 47.0], [286.500214, 51.0], [286.504791, 52.0], [306.696411, 46.0], [306.701385, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dinitrocatechol (delta mass: 79.9603 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_38_T10_NEG:scan:2139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331715", "EXTRACTSCAN": "10176", "SCANS": "10176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-d6651458995ffecbf545"}, "peaks": [[64.0177, 41.0], [64.018204, 80.0], [64.0187, 118.0], [64.019203, 109.0], [64.019699, 67.0], [64.020203, 27.0], [79.9571, 22.0], [79.957802, 19.0], [93.034599, 19.0], [111.005699, 31.0], [111.006798, 78.0], [111.007896, 129.0], [111.009003, 145.0], [111.010201, 101.0], [111.011299, 54.0], [139.000305, 56.0], [139.001801, 104.0], [139.003403, 145.0], [139.004898, 121.0], [139.0065, 71.0], [139.007996, 26.0], [169.000107, 21.0], [169.002197, 25.0], [169.004303, 22.0], [181.9888, 18.0], [181.991104, 71.0], [181.993393, 155.0], [181.995697, 247.0], [181.998093, 256.0], [182.000397, 167.0], [182.002701, 82.0], [182.005096, 20.0], [198.989807, 56.0], [198.992493, 219.0], [198.995102, 536.0], [198.997803, 880.0], [199.000397, 999.0], [199.003098, 698.0], [199.005798, 374.0], [199.008408, 113.0], [199.011093, 35.0], [199.013794, 22.0], [199.019196, 30.0], [279.218201, 21.0], [279.222595, 84.0], [279.227112, 162.0], [279.231506, 238.0], [279.235901, 215.0], [279.240295, 132.0], [279.244812, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 118.0421 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_A:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331716", "EXTRACTSCAN": "10177", "SCANS": "10177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-6921000000-46d6b8c9076c103944f0"}, "peaks": [[57.0336, 27.0], [59.013, 191.0], [61.987499, 18.0], [71.0131, 227.0], [72.992401, 215.0], [73.0289, 25.0], [79.956802, 23.0], [80.964699, 14.0], [83.013496, 13.0], [83.049698, 18.0], [85.0289, 461.0], [85.033798, 21.0], [87.008102, 13.0], [87.044296, 20.0], [89.024002, 107.0], [91.054802, 159.0], [95.013397, 135.0], [96.959801, 191.0], [98.955597, 78.0], [101.0243, 54.0], [103.003403, 60.0], [110.2342, 13.0], [113.0243, 999.0], [114.027702, 25.0], [115.003601, 83.0], [129.019501, 17.0], [131.035004, 53.0], [133.014008, 112.0], [135.045303, 87.0], [146.961197, 127.0], [162.022903, 21.0], [162.056198, 94.0], [163.040298, 65.0], [164.017593, 18.0], [174.955902, 330.0], [175.024994, 100.0], [182.028397, 19.0], [193.035294, 215.0], [198.114304, 18.0], [199.117599, 47.0], [231.079102, 15.0], [232.062103, 19.0], [241.119797, 53.0], [242.013794, 74.0], [242.122894, 407.0], [242.996506, 40.0], [243.123398, 136.0], [310.141296, 154.0], [311.082001, 23.0], [311.139893, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 365.1581 Da; putative annotation: N/A; putative formula: C19H28NO2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331717", "EXTRACTSCAN": "10178", "SCANS": "10178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-2933000000-68a4864e2ad947be3623"}, "peaks": [[52.495701, 65.0], [59.013401, 71.0], [61.4473, 54.0], [66.742897, 53.0], [75.008499, 92.0], [85.029297, 142.0], [89.6521, 54.0], [99.008904, 90.0], [103.002998, 74.0], [107.957703, 57.0], [113.0243, 999.0], [123.841698, 63.0], [129.019196, 76.0], [148.040497, 257.0], [173.093704, 79.0], [175.024307, 337.0], [182.401703, 60.0], [191.333405, 74.0], [215.103195, 754.0], [218.996506, 93.0], [262.125397, 66.0], [324.072113, 844.0], [433.691315, 72.0], [472.566315, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:068_p2_24h_VM_UR_Claudia_r1_DDA_NEG:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331718", "EXTRACTSCAN": "10179", "SCANS": "10179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-6f5cae1d61ef842e885f"}, "peaks": [[52.608002, 14.0], [52.6171, 24.0], [52.619202, 30.0], [52.621899, 22.0], [52.628502, 39.0], [52.631302, 22.0], [52.633598, 26.0], [52.637402, 31.0], [52.639801, 23.0], [52.6418, 20.0], [52.645599, 43.0], [52.648602, 29.0], [52.654701, 16.0], [52.6637, 24.0], [52.668201, 22.0], [52.6759, 19.0], [52.6786, 20.0], [52.687698, 18.0], [52.688999, 18.0], [52.699001, 21.0], [52.710098, 19.0], [59.014099, 30.0], [67.585403, 15.0], [67.595299, 15.0], [67.598198, 22.0], [67.607002, 14.0], [67.610199, 14.0], [67.619003, 24.0], [67.628799, 13.0], [67.651299, 17.0], [67.666901, 13.0], [71.014, 33.0], [73.0298, 18.0], [75.009003, 122.0], [81.034798, 66.0], [85.029701, 30.0], [85.406303, 21.0], [87.008904, 17.0], [89.024597, 22.0], [89.992104, 14.0], [90.003899, 14.0], [90.015701, 14.0], [90.0728, 14.0], [97.029602, 40.0], [99.008904, 78.0], [99.045097, 30.0], [125.024498, 62.0], [131.035004, 59.0], [143.034897, 253.0], [161.045502, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of myo-Inositol, 1,2-anhydro- (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:178_p4_120min_VM_UR_Claudia_r1_DDA_NEG:scan:126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331719", "EXTRACTSCAN": "10180", "SCANS": "10180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-bea36531739b24df05c1"}, "peaks": [[53.101799, 21.0], [53.1134, 23.0], [53.117599, 15.0], [53.121799, 15.0], [53.123402, 10.0], [53.128101, 16.0], [53.130798, 16.0], [53.135201, 12.0], [53.147301, 13.0], [53.154301, 11.0], [53.174999, 10.0], [59.014099, 39.0], [68.218803, 14.0], [68.239502, 11.0], [69.034798, 10.0], [71.014, 18.0], [85.029701, 40.0], [89.024597, 30.0], [90.819298, 12.0], [97.029701, 66.0], [131.035004, 104.0], [143.035004, 15.0], [161.045502, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 96.0568 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331720", "EXTRACTSCAN": "10181", "SCANS": "10181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-6904000000-04c0e3211cb7318b435d"}, "peaks": [[59.012699, 302.0], [64.417801, 26.0], [71.012802, 278.0], [75.036102, 27.0], [79.125298, 23.0], [80.263496, 24.0], [83.012703, 62.0], [85.028297, 26.0], [85.136002, 29.0], [85.393997, 22.0], [87.007698, 245.0], [89.0233, 412.0], [90.815804, 22.0], [93.069901, 29.0], [93.624802, 23.0], [97.5289, 22.0], [98.868896, 25.0], [101.0233, 232.0], [111.080498, 33.0], [113.023499, 278.0], [113.059799, 515.0], [119.033997, 137.0], [127.075302, 99.0], [131.033997, 66.0], [137.059799, 283.0], [141.018402, 59.0], [143.034195, 118.0], [153.905899, 25.0], [155.070496, 96.0], [161.044495, 104.0], [165.963303, 25.0], [167.070801, 26.0], [179.055298, 280.0], [216.491302, 72.0], [221.727005, 27.0], [222.426407, 29.0], [279.0242, 28.0], [286.147614, 27.0], [303.496094, 32.0], [323.098297, 123.0], [341.108307, 999.0], [348.124695, 27.0], [437.165894, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 139.0629 Da; putative annotation: N/A; putative formula: C7H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331721", "EXTRACTSCAN": "10182", "SCANS": "10182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-2910000000-9428cbc7706977a48ae4"}, "peaks": [[51.475601, 17.0], [51.743599, 19.0], [59.0135, 78.0], [71.013603, 51.0], [75.008598, 56.0], [83.246902, 23.0], [85.029297, 221.0], [87.556198, 24.0], [89.0243, 25.0], [95.013802, 80.0], [99.008698, 94.0], [99.110603, 24.0], [113.0243, 620.0], [117.019096, 39.0], [117.037903, 156.0], [123.032303, 44.0], [127.801697, 22.0], [129.019501, 32.0], [138.056, 999.0], [146.599701, 25.0], [151.040695, 32.0], [162.022598, 30.0], [171.066101, 91.0], [175.024399, 127.0], [178.051697, 22.0], [185.027603, 33.0], [185.547607, 24.0], [194.4776, 22.0], [203.787598, 22.0], [219.987595, 23.0], [234.077606, 40.0], [246.080505, 147.0], [250.313904, 23.0], [297.566406, 24.0], [314.035889, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 62.0003 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_B6_526:scan:827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331722", "EXTRACTSCAN": "10183", "SCANS": "10183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0960000000-3444b4c176cafdabc2a8"}, "peaks": [[57.5368, 22.0], [58.367298, 30.0], [69.005501, 27.0], [103.454498, 30.0], [117.0345, 43.0], [131.050003, 121.0], [147.706802, 27.0], [148.509995, 26.0], [156.057999, 114.0], [157.065903, 267.0], [163.684601, 27.0], [168.715103, 35.0], [184.052902, 47.0], [185.060806, 999.0], [203.033493, 32.0], [203.071198, 131.0], [205.998093, 29.0], [247.061295, 976.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 45.416 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.546000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331723", "EXTRACTSCAN": "10184", "SCANS": "10184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0912800000-11cebed4cd6b5da536ee"}, "peaks": [[71.013802, 21.0], [83.050201, 77.0], [101.024498, 26.0], [109.029602, 40.0], [111.045197, 211.0], [113.024498, 36.0], [121.029503, 14.0], [123.045197, 331.0], [125.024498, 20.0], [137.024506, 121.0], [143.035004, 11.0], [155.035004, 316.0], [159.029907, 10.0], [161.045593, 235.0], [169.014297, 60.0], [170.0177, 14.0], [202.078796, 28.0], [202.095901, 23.0], [202.100494, 15.0], [273.098114, 38.0], [275.019714, 22.0], [276.022888, 14.0], [285.098114, 84.0], [300.999115, 85.0], [302.002502, 44.0], [316.535004, 19.0], [317.088013, 105.0], [392.039001, 26.0], [392.540497, 105.0], [393.041809, 22.0], [423.129791, 999.0], [423.157806, 11.0], [468.545807, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 86.0368 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:2241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331724", "EXTRACTSCAN": "10185", "SCANS": "10185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-3900000000-b9b3cc53f017cb2ad355"}, "peaks": [[71.013, 255.0], [76.934898, 36.0], [85.028603, 267.0], [87.007896, 120.0], [89.023499, 922.0], [89.5037, 35.0], [95.013, 52.0], [101.023499, 484.0], [113.023399, 580.0], [114.813499, 35.0], [119.033897, 342.0], [125.023102, 76.0], [131.033997, 188.0], [133.117203, 48.0], [137.597504, 38.0], [143.033798, 479.0], [148.746704, 54.0], [149.044693, 67.0], [150.041, 71.0], [161.044403, 406.0], [167.927597, 42.0], [173.544693, 288.0], [179.054794, 999.0], [219.844803, 46.0], [225.1548, 39.0], [225.405594, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 341.1631 Da; putative annotation: N/A; putative formula: C13H23N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_E12:scan:994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331725", "EXTRACTSCAN": "10186", "SCANS": "10186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q4r-9421100000-c690f6ccbb10f9a003d4"}, "peaks": [[53.842201, 264.0], [59.013401, 999.0], [71.013702, 351.0], [73.224998, 318.0], [74.4571, 278.0], [87.642998, 295.0], [89.024696, 707.0], [101.024597, 597.0], [113.024498, 377.0], [152.773804, 342.0], [179.046997, 302.0], [228.350006, 400.0], [240.9729, 316.0], [315.160187, 704.0], [477.218292, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 132.0783 Da; putative annotation: N/A; putative formula: C6H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060135:scan:463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331726", "EXTRACTSCAN": "10187", "SCANS": "10187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-0920000000-bec59f1f99073b83ccaf"}, "peaks": [[71.334702, 49.0], [71.461601, 48.0], [73.1661, 52.0], [73.173798, 48.0], [85.029503, 145.0], [95.013802, 111.0], [100.270599, 51.0], [103.283401, 47.0], [113.0243, 999.0], [116.658203, 50.0], [121.566803, 47.0], [123.069298, 43.0], [129.019104, 107.0], [131.071198, 974.0], [131.317307, 52.0], [131.441803, 89.0], [131.466995, 48.0], [131.4758, 154.0], [131.4814, 55.0], [131.492798, 184.0], [131.499893, 62.0], [131.509995, 193.0], [131.515396, 100.0], [131.528198, 68.0], [131.565903, 47.0], [139.003403, 149.0], [157.013901, 284.0], [167.466995, 45.0], [174.858704, 47.0], [175.024506, 426.0], [175.655807, 44.0], [182.663895, 44.0], [184.371002, 43.0], [184.718506, 46.0], [185.629105, 49.0], [190.053802, 100.0], [190.073303, 53.0], [191.057205, 95.0], [192.049698, 85.0], [195.220596, 56.0], [203.471298, 50.0], [213.694397, 63.0], [234.065796, 44.0], [245.103104, 126.0], [247.082001, 163.0], [262.098114, 42.0], [268.742188, 45.0], [277.625793, 44.0], [289.09201, 791.0], [290.095398, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Creatinine (delta mass: 12.4484 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "124.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:2963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331727", "EXTRACTSCAN": "10188", "SCANS": "10188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0900-9800000000-c8af044a960985691ab4"}, "peaks": [[58.007, 31.0], [59.013802, 794.0], [60.017101, 21.0], [68.001404, 67.0], [68.997002, 190.0], [69.003098, 45.0], [70.003601, 23.0], [71.013199, 45.0], [71.047997, 216.0], [78.961304, 24.0], [79.956398, 410.0], [79.964798, 48.0], [83.062202, 25.0], [85.028503, 75.0], [93.031197, 78.0], [93.043602, 169.0], [99.007797, 80.0], [102.061996, 163.0], [112.049797, 999.0], [113.055801, 86.0], [114.021004, 115.0], [115.042503, 246.0], [115.074303, 58.0], [116.071198, 218.0], [119.036301, 88.0], [121.0009, 89.0], [124.988998, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 44.0252 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "154.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_C_FrNEG:scan:2074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331728", "EXTRACTSCAN": "10189", "SCANS": "10189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9500000000-c16875ae39868be87d90"}, "peaks": [[66.0336, 38.0], [66.033798, 117.0], [66.034103, 374.0], [66.034302, 696.0], [66.034599, 999.0], [66.034798, 887.0], [66.035103, 544.0], [66.035301, 227.0], [66.035599, 57.0], [68.013802, 34.0], [80.9646, 54.0], [80.964897, 87.0], [80.965302, 97.0], [80.965599, 66.0], [80.966003, 34.0], [94.028801, 54.0], [94.029198, 108.0], [94.029701, 163.0], [94.030098, 155.0], [94.030502, 98.0], [94.030998, 45.0], [96.0448, 32.0], [96.045197, 52.0], [96.045601, 58.0], [96.046097, 40.0], [109.015404, 37.0], [109.0159, 95.0], [109.016403, 157.0], [109.016998, 182.0], [109.017502, 128.0], [109.017998, 70.0], [110.023003, 33.0], [110.023499, 107.0], [110.024101, 192.0], [110.024597, 264.0], [110.0252, 221.0], [110.025703, 133.0], [110.026299, 52.0], [124.038803, 62.0], [124.039497, 127.0], [124.0401, 196.0], [124.040802, 193.0], [124.041397, 124.0], [124.042099, 60.0], [154.048798, 53.0], [154.049698, 116.0], [154.050598, 185.0], [154.051498, 194.0], [154.052399, 129.0], [154.053299, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzyl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)hexopyranoside (delta mass: 414.1523 Da; putative annotation: N/A; putative formula: C32H18N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run59:scan:2472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331729", "EXTRACTSCAN": "10190", "SCANS": "10190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4200900000-b08d32382bc63e4bc4c2"}, "peaks": [[59.013302, 171.0], [71.013298, 22.0], [99.045197, 321.0], [101.024498, 111.0], [106.2705, 10.0], [125.024399, 100.0], [143.034897, 13.0], [161.045395, 42.0], [269.103088, 60.0], [311.114197, 66.0], [324.535004, 11.0], [351.145111, 33.0], [413.145386, 999.0], [639.16217, 11.0], [685.442322, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coumestrol (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331730", "EXTRACTSCAN": "10191", "SCANS": "10191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0190000000-471f55f53d09b830a319"}, "peaks": [[65.0019, 22.0], [135.007599, 13.0], [136.986801, 41.0], [148.955505, 53.0], [153.018005, 16.0], [171.044006, 58.0], [197.059097, 10.0], [211.039307, 14.0], [239.0345, 328.0], [241.050598, 46.0], [267.029602, 999.0], [285.040405, 46.0], [285.072388, 14.0], [285.170807, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 226.0628 Da; putative annotation: N/A; putative formula: C14H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096848_n:scan:866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331731", "EXTRACTSCAN": "10192", "SCANS": "10192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9407000000-5c59a220ed57f38a13b9"}, "peaks": [[54.431599, 79.0], [59.012402, 948.0], [71.012299, 723.0], [74.061096, 108.0], [85.028099, 95.0], [87.007202, 216.0], [89.023102, 999.0], [101.022797, 169.0], [113.022903, 213.0], [133.658401, 95.0], [135.0439, 218.0], [149.044006, 113.0], [165.055099, 134.0], [181.050095, 220.0], [194.683807, 105.0], [195.065399, 173.0], [313.072205, 201.0], [328.094086, 242.0], [343.118896, 676.0], [346.101196, 98.0], [353.577087, 97.0], [356.127686, 329.0], [371.150513, 990.0], [398.465912, 100.0], [493.16629, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 604.9752 Da; putative annotation: N/A; putative formula: C18H11N11O6S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "780.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_1_C18neg:scan:7403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331732", "EXTRACTSCAN": "10193", "SCANS": "10193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gs-9704020000-bcc4b0c97988e1ba99a8"}, "peaks": [[71.012398, 317.0], [72.991699, 166.0], [73.028, 52.0], [74.023102, 39.0], [75.007301, 275.0], [79.955803, 88.0], [83.012398, 34.0], [85.028, 602.0], [87.007301, 163.0], [89.022903, 103.0], [95.012398, 136.0], [96.958603, 531.0], [99.007202, 165.0], [101.023003, 43.0], [103.002098, 94.0], [113.022903, 999.0], [114.026299, 56.0], [115.002098, 65.0], [117.017799, 69.0], [118.9646, 50.0], [129.018097, 55.0], [133.013, 33.0], [146.960297, 34.0], [154.995102, 47.0], [157.013199, 46.0], [159.0289, 33.0], [175.023895, 280.0], [177.054703, 113.0], [193.033997, 145.0], [230.959305, 35.0], [264.994995, 37.0], [333.206604, 772.0], [334.210205, 181.0], [345.155304, 35.0], [347.170013, 84.0], [353.087006, 49.0], [375.06839, 97.0], [383.153687, 34.0], [407.115387, 92.0], [409.151703, 45.0], [461.143005, 62.0], [481.245392, 35.0], [505.206604, 47.0], [509.239014, 160.0], [510.242188, 60.0], [539.250977, 37.0], [541.266174, 173.0], [542.265991, 55.0], [563.244324, 73.0], [600.289185, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 203.0779 Da; putative annotation: N/A; putative formula: C5H5N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC02_Hilic_neg:scan:3885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331733", "EXTRACTSCAN": "10194", "SCANS": "10194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-9672100000-56aec04be2298d931c6a"}, "peaks": [[61.987499, 33.0], [83.014198, 116.0], [87.007202, 13.0], [88.042999, 53.0], [89.0243, 999.0], [98.026497, 42.0], [100.038498, 71.0], [101.020401, 28.0], [110.030098, 74.0], [112.0355, 90.0], [124.038498, 134.0], [131.085693, 32.0], [138.054596, 33.0], [142.057205, 177.0], [153.067596, 17.0], [166.058197, 109.0], [184.062698, 211.0], [200.144302, 40.0], [202.071701, 80.0], [224.102402, 63.0], [274.096893, 632.0], [292.1091, 97.0], [292.116913, 72.0], [334.117096, 336.0], [352.85199, 53.0], [434.809204, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 828.1687 Da; putative annotation: N/A; putative formula: C45H32O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1169.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-3_Neg_high:scan:306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331734", "EXTRACTSCAN": "10195", "SCANS": "10195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0129000000-a2e2e3c65680b412a21c"}, "peaks": [[113.0233, 38.0], [113.023903, 34.0], [119.033302, 39.0], [119.033997, 50.0], [119.034698, 39.0], [161.043793, 48.0], [161.044907, 48.0], [179.0513, 44.0], [179.052597, 105.0], [179.053894, 171.0], [179.055206, 196.0], [179.056503, 137.0], [179.0578, 74.0], [180.058701, 35.0], [237.084, 37.0], [237.085999, 124.0], [237.087906, 225.0], [237.089905, 312.0], [237.091797, 263.0], [237.093796, 158.0], [237.095795, 62.0], [238.0905, 50.0], [238.092499, 76.0], [238.094406, 78.0], [238.096405, 50.0], [275.046906, 35.0], [341.094086, 54.0], [341.097504, 199.0], [341.100891, 511.0], [341.104309, 847.0], [341.107605, 999.0], [341.110992, 717.0], [341.11441, 395.0], [341.117798, 124.0], [341.121185, 34.0], [342.100708, 84.0], [342.104004, 219.0], [342.107391, 366.0], [342.110809, 435.0], [342.114197, 315.0], [342.117615, 174.0], [342.121002, 54.0], [513.136475, 57.0], [513.142822, 72.0], [513.148987, 55.0], [514.136292, 41.0], [514.142578, 63.0], [514.148804, 64.0], [514.15509, 42.0], [618.15863, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 207.0144 Da; putative annotation: N/A; putative formula: C13H5NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:18484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331735", "EXTRACTSCAN": "10196", "SCANS": "10196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4r-0920000000-8b4a47c44e25da94522d"}, "peaks": [[50.2985, 17.0], [51.6679, 18.0], [55.666, 20.0], [57.0331, 24.0], [61.9869, 72.0], [67.778198, 21.0], [81.033096, 53.0], [83.012497, 97.0], [98.893097, 22.0], [102.955498, 973.0], [102.962402, 37.0], [104.678101, 20.0], [107.012398, 32.0], [109.028503, 27.0], [112.9842, 173.0], [116.444099, 23.0], [118.964699, 29.0], [123.0439, 377.0], [125.014801, 33.0], [125.0233, 291.0], [132.970901, 22.0], [135.044098, 80.0], [136.047195, 31.0], [138.780701, 21.0], [146.9599, 136.0], [151.002502, 66.0], [167.033997, 999.0], [168.037201, 59.0], [170.943298, 72.0], [174.955399, 235.0], [211.076401, 49.0], [238.931198, 106.0], [260.775909, 23.0], [271.059204, 51.0], [289.072113, 603.0], [290.076202, 117.0], [304.91449, 130.0], [311.054199, 62.0], [329.02179, 25.0], [349.991211, 22.0], [373.026093, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 242.0793 Da; putative annotation: N/A; putative formula: C11H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:3796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331736", "EXTRACTSCAN": "10197", "SCANS": "10197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9600000000-4be46d9d1fc557c1fa17"}, "peaks": [[53.8069, 94.0], [59.012501, 581.0], [59.185101, 87.0], [59.432201, 78.0], [61.9869, 999.0], [62.3018, 89.0], [62.317902, 101.0], [65.694901, 86.0], [66.662804, 94.0], [68.994102, 108.0], [71.012497, 385.0], [72.991997, 118.0], [82.143303, 112.0], [89.022903, 585.0], [92.174797, 190.0], [101.023201, 265.0], [101.393799, 87.0], [109.428703, 84.0], [112.984901, 124.0], [113.022797, 128.0], [119.033699, 185.0], [129.974304, 141.0], [145.028595, 293.0], [146.964203, 216.0], [149.006607, 111.0], [161.023499, 304.0], [162.031006, 322.0], [177.054504, 185.0], [179.054596, 286.0], [195.066605, 114.0], [346.118286, 91.0], [357.118591, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 111.9646 Da; putative annotation: N/A; putative formula: O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:3008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331737", "EXTRACTSCAN": "10198", "SCANS": "10198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mu-7900000000-d0ae32c44d6ed95701c6"}, "peaks": [[57.0331, 85.0], [59.012402, 763.0], [71.012299, 509.0], [72.9916, 601.0], [73.027901, 244.0], [75.007202, 247.0], [79.955803, 383.0], [83.012497, 63.0], [85.027901, 658.0], [87.007103, 334.0], [89.022903, 334.0], [95.012398, 105.0], [96.958504, 101.0], [99.007301, 171.0], [101.022797, 277.0], [103.002098, 377.0], [109.028198, 70.0], [109.064201, 61.0], [113.022903, 999.0], [120.043999, 79.0], [123.043503, 91.0], [124.005997, 117.0], [127.049896, 80.0], [128.033997, 78.0], [129.017807, 61.0], [131.033707, 168.0], [132.044006, 123.0], [133.013, 80.0], [135.044006, 273.0], [145.059906, 178.0], [146.023407, 103.0], [146.9599, 98.0], [147.031601, 178.0], [148.039093, 303.0], [149.059494, 158.0], [153.054504, 64.0], [157.012894, 61.0], [160.039001, 425.0], [161.060104, 66.0], [174.054703, 64.0], [174.955597, 66.0], [175.023697, 107.0], [193.034607, 718.0], [194.038193, 65.0], [197.014297, 320.0], [203.031906, 98.0], [212.0383, 100.0], [225.076508, 62.0], [237.076294, 60.0], [282.990997, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Naphthoresorcinol (delta mass: 78.0508 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:5868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331738", "EXTRACTSCAN": "10199", "SCANS": "10199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1910000000-94fe3742f59009e2baf2"}, "peaks": [[87.764999, 19.0], [88.039803, 174.0], [89.0448, 83.0], [91.055603, 138.0], [92.058998, 109.0], [101.038696, 31.0], [103.053497, 47.0], [103.057899, 21.0], [104.051399, 32.0], [104.059502, 42.0], [104.064201, 21.0], [108.022301, 54.0], [115.051598, 100.0], [117.0522, 56.0], [118.068398, 22.0], [119.069801, 45.0], [121.032402, 62.0], [122.037498, 17.0], [124.021698, 121.0], [130.0439, 41.0], [133.031296, 173.0], [143.0495, 173.0], [146.0383, 37.0], [147.046005, 232.0], [148.050705, 188.0], [158.040695, 123.0], [159.045105, 999.0], [159.546005, 27.0], [160.054001, 507.0], [163.035995, 26.0], [163.045303, 59.0], [164.067596, 13.0], [165.076996, 53.0], [175.041702, 96.0], [175.077698, 463.0], [176.0495, 41.0], [178.059006, 69.0], [204.040802, 44.0], [219.065201, 382.0], [237.095703, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 132.0422 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:9242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331739", "EXTRACTSCAN": "10200", "SCANS": "10200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rx-6597000000-0bc064abd4be33e82c76"}, "peaks": [[59.013, 64.0], [71.0131, 40.0], [83.049599, 840.0], [84.053001, 53.0], [89.024002, 69.0], [108.0214, 12.0], [109.029297, 109.0], [121.029297, 596.0], [122.0327, 43.0], [123.044998, 65.0], [135.044998, 14.0], [147.044998, 46.0], [161.060593, 13.0], [169.014099, 22.0], [204.078995, 111.0], [205.087006, 360.0], [206.090195, 48.0], [217.087006, 13.0], [219.102493, 789.0], [220.105896, 116.0], [341.139313, 999.0], [342.1427, 242.0], [343.145294, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 47.3111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000791:scan:2766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331740", "EXTRACTSCAN": "10201", "SCANS": "10201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-3496000000-6ff56ac3992692190498"}, "peaks": [[59.012402, 431.0], [59.014, 15.0], [60.0158, 19.0], [61.9869, 93.0], [65.764198, 60.0], [65.765999, 118.0], [71.012398, 66.0], [89.022903, 190.0], [101.023003, 60.0], [113.022797, 42.0], [119.033501, 79.0], [131.034302, 16.0], [141.010605, 11.0], [141.016098, 296.0], [142.018906, 143.0], [143.034103, 49.0], [149.9095, 10.0], [152.994293, 57.0], [161.044998, 67.0], [164.034302, 39.0], [174.479706, 10.0], [179.055603, 285.0], [180.990494, 15.0], [185.258698, 10.0], [199.000595, 14.0], [256.061615, 10.0], [260.700104, 10.0], [278.221497, 11.0], [279.2323, 147.0], [280.237305, 857.0], [281.247986, 21.0], [283.242615, 47.0], [283.265198, 182.0], [284.246796, 60.0], [284.267395, 999.0], [285.270111, 19.0], [306.252106, 15.0], [327.232208, 40.0], [328.236389, 86.0], [328.284698, 100.0], [333.193787, 10.0], [341.108307, 776.0], [342.111603, 129.0], [388.156311, 340.0], [388.2146, 13.0], [388.254395, 155.0], [388.305298, 62.0], [388.330688, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 343.1211 Da; putative annotation: N/A; putative formula: C22H17NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331741", "EXTRACTSCAN": "10202", "SCANS": "10202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3339000000-91d96db3ce80d8ce603e"}, "peaks": [[59.012402, 412.0], [61.9869, 31.0], [71.012398, 49.0], [78.957703, 16.0], [80.393097, 11.0], [84.989502, 19.0], [89.022903, 207.0], [90.026398, 11.0], [94.923698, 20.0], [101.023003, 57.0], [113.023399, 20.0], [115.038696, 52.0], [116.971603, 13.0], [119.0336, 90.0], [120.037003, 16.0], [121.028, 129.0], [131.0336, 14.0], [141.016098, 18.0], [143.034103, 31.0], [149.044601, 10.0], [152.995193, 33.0], [161.044907, 42.0], [171.101807, 15.0], [179.055801, 244.0], [180.058701, 96.0], [193.608902, 10.0], [213.165298, 20.0], [221.118393, 37.0], [253.2173, 15.0], [255.2323, 60.0], [279.2323, 43.0], [280.235199, 13.0], [281.248291, 209.0], [282.252808, 50.0], [283.265289, 359.0], [284.267303, 35.0], [303.232208, 17.0], [305.25061, 10.0], [341.108398, 979.0], [341.221893, 14.0], [342.111511, 999.0], [342.135498, 11.0], [342.228485, 17.0], [401.244598, 19.0], [594.119995, 73.0], [631.481384, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 458.1939 Da; putative annotation: N/A; putative formula: C25H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_F12:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331742", "EXTRACTSCAN": "10203", "SCANS": "10203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btj-7934003000-f3d512f945c9af6b283f"}, "peaks": [[59.013199, 253.0], [63.801201, 153.0], [71.013, 276.0], [89.024002, 999.0], [98.659302, 158.0], [99.008598, 245.0], [101.0243, 249.0], [107.266998, 175.0], [113.025002, 170.0], [122.981796, 190.0], [125.096703, 174.0], [131.035095, 389.0], [149.045593, 459.0], [160.257401, 160.0], [161.806793, 220.0], [175.630493, 184.0], [238.421097, 181.0], [242.729004, 207.0], [244.166199, 171.0], [260.268005, 192.0], [295.134186, 207.0], [313.144501, 532.0], [374.532806, 191.0], [398.412994, 204.0], [399.073486, 211.0], [607.23999, 889.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALICIN (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_41RZM_BESC-360-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run557:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331743", "EXTRACTSCAN": "10204", "SCANS": "10204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-1961000000-0040c5f308e9e15e0d5e"}, "peaks": [[59.013699, 55.0], [71.013802, 53.0], [73.029404, 49.0], [75.008598, 15.0], [83.176804, 14.0], [85.029503, 15.0], [86.000999, 22.0], [87.008698, 17.0], [87.784103, 11.0], [89.024399, 123.0], [99.008698, 106.0], [101.024498, 107.0], [109.029999, 14.0], [111.008797, 179.0], [113.024498, 92.0], [119.035004, 81.0], [121.029503, 137.0], [125.024597, 20.0], [129.019394, 120.0], [131.035004, 39.0], [137.024796, 19.0], [141.019394, 52.0], [143.035202, 29.0], [147.081696, 11.0], [148.799194, 12.0], [159.029907, 999.0], [159.037598, 17.0], [161.0457, 39.0], [167.035004, 23.0], [169.122803, 12.0], [173.495193, 61.0], [173.505005, 50.0], [174.956207, 35.0], [179.056198, 290.0], [185.082108, 91.0], [191.071793, 27.0], [202.078796, 483.0], [202.095901, 105.0], [202.100494, 65.0], [202.107407, 36.0], [205.035706, 15.0], [215.071503, 29.0], [233.081894, 122.0], [275.113708, 97.0], [277.071991, 68.0], [285.097992, 710.0], [285.117188, 22.0], [321.057098, 254.0], [321.075409, 163.0], [321.119293, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 602.383 Da; putative annotation: N/A; putative formula: C35H54O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.439000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331744", "EXTRACTSCAN": "10205", "SCANS": "10205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-8920200000-5c65a9cbd340d7d3f2bb"}, "peaks": [[56.2495, 217.0], [57.1189, 199.0], [59.012901, 999.0], [71.012901, 708.0], [77.286903, 194.0], [89.023499, 648.0], [94.742897, 190.0], [100.027298, 188.0], [100.760201, 215.0], [101.023697, 769.0], [104.871902, 230.0], [111.463699, 194.0], [113.023697, 508.0], [119.662804, 211.0], [126.904297, 275.0], [156.760696, 231.0], [161.046204, 233.0], [189.724503, 208.0], [221.405701, 924.0], [415.321503, 829.0], [559.366699, 357.0], [691.082275, 242.0], [711.993774, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 114.0176 Da; putative annotation: N/A; putative formula: C2H2N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060043:scan:603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331745", "EXTRACTSCAN": "10206", "SCANS": "10206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-0cf025863a0d9cbdd443"}, "peaks": [[120.995796, 16.0], [127.126297, 19.0], [133.122192, 25.0], [145.021896, 139.0], [146.055801, 12.0], [149.054199, 29.0], [150.135803, 14.0], [164.068695, 999.0], [165.082199, 103.0], [250.907501, 15.0], [253.122604, 39.0], [277.045502, 40.0], [278.112701, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 524.1744 Da; putative annotation: N/A; putative formula: C35H28N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_C8_706:scan:207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331746", "EXTRACTSCAN": "10207", "SCANS": "10207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6900000000-a3e03c7cdfa0fd4e78ae"}, "peaks": [[57.473999, 35.0], [58.580101, 38.0], [59.012901, 336.0], [69.869003, 42.0], [71.013, 354.0], [73.028702, 244.0], [73.9198, 37.0], [74.088097, 42.0], [76.138802, 38.0], [83.013397, 110.0], [89.023903, 265.0], [97.029297, 148.0], [99.871399, 45.0], [101.024101, 399.0], [103.119003, 47.0], [108.314201, 41.0], [113.024101, 112.0], [119.035004, 76.0], [143.034698, 107.0], [156.857895, 49.0], [161.045303, 999.0], [179.055801, 418.0], [341.110413, 110.0], [359.475586, 48.0], [396.619904, 52.0], [554.111511, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 312.1594 Da; putative annotation: N/A; putative formula: C17H20N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:1073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331747", "EXTRACTSCAN": "10208", "SCANS": "10208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9401000000-b223eea33093a99348a7"}, "peaks": [[57.034801, 989.0], [57.038399, 41.0], [59.014099, 999.0], [59.017899, 60.0], [61.6446, 30.0], [71.014198, 295.0], [73.029701, 166.0], [85.0299, 86.0], [89.025002, 270.0], [99.045601, 857.0], [101.024902, 569.0], [113.025101, 226.0], [119.035599, 140.0], [125.025101, 309.0], [131.035904, 54.0], [143.035004, 48.0], [143.590302, 34.0], [149.098206, 66.0], [159.031693, 33.0], [161.046295, 237.0], [167.108398, 31.0], [174.788406, 36.0], [179.056, 53.0], [185.119598, 47.0], [221.067596, 86.0], [329.161804, 120.0], [347.172607, 501.0], [389.180389, 41.0], [404.894989, 33.0], [455.014801, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 646.302 Da; putative annotation: N/A; putative formula: C44H42N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-B-CC:scan:8612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331748", "EXTRACTSCAN": "10209", "SCANS": "10209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-7910000000-5e367fc167d8fb13516d"}, "peaks": [[67.383904, 66.0], [71.012299, 80.0], [72.825699, 77.0], [72.991501, 98.0], [75.007301, 160.0], [77.4505, 68.0], [85.027901, 414.0], [92.1082, 424.0], [93.9757, 91.0], [95.012199, 85.0], [103.002098, 145.0], [113.023003, 999.0], [116.981697, 182.0], [123.712402, 88.0], [175.023605, 360.0], [193.034103, 120.0], [209.029099, 257.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060\"\" (delta mass: 508.1579 Da; putative annotation: N/A; putative formula: C24H28O12)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:3113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331749", "EXTRACTSCAN": "10210", "SCANS": "10210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-0900002000-6abd3693a434fb0b86df"}, "peaks": [[67.018204, 11.0], [71.013496, 38.0], [81.034103, 19.0], [83.013603, 14.0], [85.029099, 61.0], [93.034302, 42.0], [95.013702, 69.0], [99.0084, 12.0], [101.0242, 16.0], [108.021698, 999.0], [109.029503, 211.0], [111.008698, 16.0], [113.024597, 24.0], [121.029602, 57.0], [122.037201, 54.0], [123.009003, 109.0], [123.045197, 107.0], [124.0168, 14.0], [135.008804, 18.0], [135.044601, 13.0], [137.0242, 49.0], [146.037506, 11.0], [149.024506, 196.0], [150.020004, 15.0], [150.032303, 338.0], [151.003998, 43.0], [151.039993, 63.0], [152.011505, 718.0], [153.019394, 208.0], [164.047897, 19.0], [165.019501, 59.0], [165.042892, 13.0], [165.055695, 141.0], [166.0271, 28.0], [167.035004, 106.0], [180.042007, 16.0], [181.013901, 30.0], [181.050507, 34.0], [195.028503, 16.0], [195.065903, 11.0], [281.0672, 11.0], [311.077087, 15.0], [464.096985, 115.0], [465.103394, 94.0], [479.120911, 39.0], [519.110718, 13.0], [613.159302, 40.0], [625.157776, 14.0], [643.168091, 122.0], [661.177917, 893.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sordariol (delta mass: 206.0991 Da; putative annotation: N/A; putative formula: C10H14N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8466:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331750", "EXTRACTSCAN": "10211", "SCANS": "10211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0950000000-648bc0e15b8e18ae15e7"}, "peaks": [[110.010902, 14.0], [113.046898, 16.0], [123.367302, 24.0], [131.048798, 88.0], [133.061707, 32.0], [143.050507, 213.0], [145.026505, 23.0], [147.042999, 19.0], [149.060104, 107.0], [151.075394, 91.0], [161.059494, 602.0], [171.045593, 12.0], [177.056702, 96.0], [179.069794, 288.0], [206.022095, 22.0], [223.097397, 999.0], [224.096802, 20.0], [399.173615, 19.0], [429.186401, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 523.1393 Da; putative annotation: N/A; putative formula: C30H17N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_96:scan:421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331751", "EXTRACTSCAN": "10212", "SCANS": "10212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m2i-5901000000-e2dbad166c548d641013"}, "peaks": [[50.587799, 128.0], [58.490299, 114.0], [59.0144, 716.0], [71.011299, 173.0], [71.015701, 280.0], [73.0308, 182.0], [82.605202, 107.0], [87.007599, 208.0], [89.0224, 833.0], [90.026604, 141.0], [98.037201, 113.0], [101.019402, 216.0], [101.027603, 521.0], [102.522499, 119.0], [109.785797, 118.0], [113.024696, 414.0], [119.034103, 295.0], [143.0271, 252.0], [143.0401, 283.0], [145.110901, 166.0], [146.405106, 164.0], [146.427704, 309.0], [146.438095, 197.0], [161.048004, 481.0], [162.049805, 155.0], [179.056198, 999.0], [180.057404, 297.0], [221.054199, 164.0], [221.075897, 228.0], [260.661713, 150.0], [323.58429, 128.0], [383.095001, 232.0], [383.141205, 141.0], [384.148804, 236.0], [403.543701, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 70.982 Da; putative annotation: N/A; putative formula: C2HNS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0176_1:scan:3207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331752", "EXTRACTSCAN": "10213", "SCANS": "10213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9100000000-2d803d3250511bf50207"}, "peaks": [[58.0047, 10.0], [59.012501, 300.0], [61.987099, 13.0], [71.012497, 331.0], [72.991798, 19.0], [73.028099, 16.0], [87.0075, 999.0], [87.021797, 14.0], [88.021301, 124.0], [89.023003, 73.0], [99.0075, 30.0], [103.002502, 14.0], [112.986801, 39.0], [114.000702, 23.0], [115.002296, 54.0], [116.016296, 25.0], [117.000298, 20.0], [117.0186, 10.0], [126.018204, 12.0], [159.076706, 34.0], [160.006302, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 208.0798 Da; putative annotation: N/A; putative formula: C7H17N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331753", "EXTRACTSCAN": "10214", "SCANS": "10214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-7e7b7caa55f7083ca2df"}, "peaks": [[92.042297, 12.0], [100.076599, 20.0], [116.0597, 999.0], [117.063202, 24.0], [126.0411, 12.0], [142.037506, 35.0], [144.052994, 296.0], [188.046707, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 90.1233 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_56_73_Pool_Ascentis_neg-Pool:scan:431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331754", "EXTRACTSCAN": "10215", "SCANS": "10215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0419200000-9fad995fb7ae9320b48a"}, "peaks": [[102.054901, 22.0], [183.011597, 390.0], [197.026001, 124.0], [293.175293, 190.0], [311.297791, 117.0], [325.1875, 999.0], [415.107391, 45.0], [415.309998, 181.0], [415.333496, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 236.0892 Da; putative annotation: N/A; putative formula: C9H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:4316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331755", "EXTRACTSCAN": "10216", "SCANS": "10216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5739000000-c55f8d01627327be3762"}, "peaks": [[59.013199, 63.0], [59.635399, 11.0], [71.013397, 226.0], [72.992699, 14.0], [73.0289, 44.0], [83.013496, 16.0], [85.029198, 73.0], [87.008301, 43.0], [89.0242, 107.0], [95.013603, 17.0], [99.008499, 23.0], [101.024399, 240.0], [113.024597, 113.0], [119.034798, 43.0], [125.0243, 36.0], [127.040001, 12.0], [143.034897, 31.0], [145.050705, 37.0], [159.029999, 28.0], [161.045502, 239.0], [179.056305, 56.0], [204.376801, 11.0], [221.065598, 26.0], [232.9758, 20.0], [235.082199, 350.0], [263.077087, 32.0], [323.098602, 33.0], [348.234985, 14.0], [369.653809, 13.0], [397.134796, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 242.1154 Da; putative annotation: N/A; putative formula: C12H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run303:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331756", "EXTRACTSCAN": "10217", "SCANS": "10217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2932100000-9bf56715069f521d9961"}, "peaks": [[71.013802, 324.0], [73.029404, 135.0], [83.013802, 76.0], [85.029404, 203.0], [89.024399, 91.0], [95.013802, 42.0], [97.029503, 32.0], [99.008698, 57.0], [101.024399, 265.0], [103.235497, 18.0], [109.029602, 37.0], [111.081596, 33.0], [112.985603, 44.0], [113.024498, 186.0], [121.029602, 107.0], [123.045197, 295.0], [125.024399, 34.0], [137.024506, 55.0], [139.076508, 497.0], [140.885605, 17.0], [141.0009, 19.0], [143.035095, 51.0], [146.962906, 19.0], [156.967606, 20.0], [159.029907, 90.0], [160.016907, 31.0], [161.045593, 999.0], [165.019104, 21.0], [173.493698, 44.0], [173.503006, 80.0], [175.039993, 24.0], [179.055893, 25.0], [180.042999, 23.0], [195.066299, 145.0], [195.102798, 123.0], [202.078796, 811.0], [202.096405, 53.0], [202.101105, 71.0], [202.982605, 24.0], [223.6064, 20.0], [225.112595, 20.0], [238.373001, 19.0], [243.676605, 18.0], [253.996307, 22.0], [271.108887, 48.0], [289.072113, 110.0], [311.054901, 41.0], [357.117493, 28.0], [357.155792, 735.0], [403.160492, 681.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2(1H)-Quinolinone, 3,4-dihydro-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)- (delta mass: 45.9954 Da; putative annotation: N/A; putative formula: C3H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Process_Blank_2_NEG:scan:3148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331757", "EXTRACTSCAN": "10218", "SCANS": "10218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-d66286a134b56953103d"}, "peaks": [[83.0504, 21.0], [129.870697, 67.0], [170.156097, 19.0], [185.014008, 50.0], [210.992905, 25.0], [214.145905, 38.0], [268.088196, 82.0], [270.070801, 10.0], [270.103607, 181.0], [272.065002, 10.0], [298.098785, 999.0], [306.040497, 32.0], [308.040009, 25.0], [344.016907, 42.0], [344.104492, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 11.4078 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.453000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_11:scan:3430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331758", "EXTRACTSCAN": "10219", "SCANS": "10219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-9200000000-e9053536640dbaa6998a"}, "peaks": [[51.324799, 87.0], [59.0126, 490.0], [60.482498, 89.0], [66.001602, 84.0], [68.747498, 78.0], [71.012703, 379.0], [73.028297, 802.0], [81.033401, 150.0], [83.012497, 172.0], [85.028198, 999.0], [89.023201, 332.0], [99.043999, 90.0], [101.022903, 111.0], [109.789597, 111.0], [113.022301, 103.0], [131.033997, 682.0], [160.039001, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 16.9889 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:3642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331759", "EXTRACTSCAN": "10220", "SCANS": "10220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-1137f04536e714630729"}, "peaks": [[41.996101, 214.0], [59.016201, 250.0], [65.015297, 214.0], [79.951797, 214.0], [80.985603, 250.0], [92.014503, 214.0], [109.024803, 214.0], [116.030899, 214.0], [119.009399, 214.0], [120.041901, 500.0], [121.037102, 250.0], [123.039902, 214.0], [133.034393, 250.0], [134.059204, 214.0], [135.070007, 214.0], [136.018997, 214.0], [145.019104, 250.0], [149.087006, 214.0], [159.018097, 250.0], [160.042297, 500.0], [161.039505, 749.0], [162.045197, 214.0], [163.054001, 999.0], [165.814896, 214.0], [176.025894, 250.0], [179.108398, 214.0], [189.024399, 214.0], [190.044006, 500.0], [192.110992, 214.0], [205.079895, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 59.9756 Da; putative annotation: N/A; putative formula: CHOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331760", "EXTRACTSCAN": "10221", "SCANS": "10221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-8695a3123eee12aa3f76"}, "peaks": [[34.967201, 94.0], [40.014801, 20.0], [42.002701, 23.0], [43.016102, 20.0], [59.006699, 70.0], [60.016102, 47.0], [61.9897, 47.0], [65.008698, 23.0], [70.030197, 23.0], [71.014503, 20.0], [79.049896, 23.0], [80.018799, 23.0], [80.963203, 20.0], [85.007202, 20.0], [87.003998, 23.0], [88.0084, 20.0], [91.775101, 20.0], [92.029701, 23.0], [93.069397, 23.0], [94.027702, 20.0], [94.977303, 20.0], [104.054199, 23.0], [106.037697, 209.0], [107.042999, 117.0], [111.024101, 23.0], [119.0466, 336.0], [120.0485, 633.0], [120.686798, 23.0], [121.063797, 817.0], [122.064796, 999.0], [123.040298, 70.0], [124.047897, 70.0], [125.014, 94.0], [135.036102, 23.0], [137.0112, 47.0], [138.028107, 23.0], [150.001907, 23.0], [150.575607, 23.0], [151.034698, 308.0], [152.043304, 286.0], [152.176804, 23.0], [155.066605, 23.0], [165.054398, 144.0], [166.057999, 227.0], [167.061096, 23.0], [180.994797, 23.0], [183.063507, 23.0], [195.011307, 23.0], [196.005707, 23.0], [225.069702, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-methylquinoline-2-carboxylic acid CollisionEnergy:205060 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:6_b2t1_Pbt:scan:2730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331761", "EXTRACTSCAN": "10222", "SCANS": "10222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-a7ecca3f45d13464c78f"}, "peaks": [[50.848598, 14.0], [52.1973, 17.0], [71.124802, 13.0], [112.050697, 13.0], [135.642303, 16.0], [137.095398, 15.0], [142.065399, 999.0], [166.075897, 13.0], [186.055496, 365.0], [210.131699, 20.0], [226.036102, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P28_NEG:scan:3649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331762", "EXTRACTSCAN": "10223", "SCANS": "10223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-ff7fe609d023d30751bb"}, "peaks": [[56.0126, 10.0], [65.703697, 10.0], [69.230103, 88.0], [96.776604, 14.0], [96.7817, 21.0], [118.028297, 16.0], [119.036201, 34.0], [122.022903, 26.0], [134.023895, 11.0], [135.031204, 24.0], [136.0392, 27.0], [163.025208, 19.0], [177.700897, 11.0], [178.017105, 15.0], [178.033798, 23.0], [178.050003, 999.0], [178.061295, 19.0], [219.510101, 12.0], [277.704407, 10.0], [278.070709, 11.0], [278.103302, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 245.1344 Da; putative annotation: N/A; putative formula: C14H19N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:2853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331763", "EXTRACTSCAN": "10224", "SCANS": "10224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5900400000-89cf7e68de9fbb8b0654"}, "peaks": [[58.005199, 14.0], [59.013199, 139.0], [60.016701, 17.0], [71.013397, 273.0], [72.016701, 56.0], [72.992599, 15.0], [73.029099, 49.0], [81.034203, 11.0], [83.013702, 14.0], [83.049797, 167.0], [84.053299, 57.0], [85.029198, 74.0], [86.032402, 11.0], [87.0084, 32.0], [89.0242, 377.0], [90.027496, 68.0], [99.0084, 21.0], [101.024399, 309.0], [102.027901, 70.0], [109.029602, 41.0], [110.0326, 15.0], [111.044998, 18.0], [113.024399, 124.0], [114.027702, 54.0], [119.034897, 176.0], [120.0383, 50.0], [123.045197, 179.0], [124.0485, 91.0], [125.024399, 26.0], [131.034805, 30.0], [137.024506, 95.0], [138.028198, 36.0], [143.035202, 50.0], [144.0383, 26.0], [145.0298, 19.0], [146.032898, 12.0], [149.0457, 13.0], [155.035004, 143.0], [156.038498, 79.0], [156.050598, 11.0], [161.045395, 157.0], [162.048798, 78.0], [179.056107, 389.0], [180.059494, 193.0], [221.066406, 71.0], [222.070404, 63.0], [262.137695, 23.0], [318.092285, 11.0], [424.132812, 331.0], [424.190002, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 362.2108 Da; putative annotation: N/A; putative formula: C22H26N4O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F1:scan:940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331764", "EXTRACTSCAN": "10225", "SCANS": "10225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6904000000-42631f6a85f10bd1a541"}, "peaks": [[53.9394, 11.0], [54.598499, 13.0], [55.018299, 21.0], [57.033901, 24.0], [59.013199, 255.0], [64.1689, 13.0], [71.013298, 544.0], [73.029099, 209.0], [81.0345, 17.0], [83.013802, 40.0], [85.029198, 197.0], [87.008598, 23.0], [89.024101, 219.0], [95.014099, 36.0], [97.0299, 31.0], [99.008598, 94.0], [99.045601, 14.0], [101.024399, 619.0], [113.024597, 295.0], [113.0326, 17.0], [119.035599, 61.0], [125.025002, 31.0], [129.020203, 25.0], [131.035095, 139.0], [143.035706, 50.0], [149.045593, 15.0], [153.055695, 34.0], [154.714005, 13.0], [159.029602, 83.0], [161.0457, 352.0], [166.026993, 89.0], [181.050797, 268.0], [181.065308, 22.0], [182.023407, 48.0], [191.055695, 16.0], [197.045303, 155.0], [209.156006, 59.0], [231.644394, 19.0], [282.413391, 14.0], [286.668213, 14.0], [341.088593, 38.0], [341.135315, 14.0], [368.619598, 17.0], [371.207397, 999.0], [408.758087, 19.0], [503.249695, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 240.0843 Da; putative annotation: N/A; putative formula: C8H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B3:scan:1036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331765", "EXTRACTSCAN": "10226", "SCANS": "10226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ks-3920000000-091883baa801f1879055"}, "peaks": [[57.527699, 181.0], [61.781399, 173.0], [83.049698, 247.0], [89.024101, 674.0], [101.024002, 299.0], [116.928497, 999.0], [121.159798, 247.0], [124.507599, 202.0], [165.975403, 192.0], [173.567093, 203.0], [179.056793, 243.0], [189.092499, 989.0], [295.134186, 933.0], [350.164795, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 696.1562 Da; putative annotation: N/A; putative formula: C32H32N4O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331766", "EXTRACTSCAN": "10227", "SCANS": "10227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-5369563c40184d8d45f4"}, "peaks": [[133.028107, 29.0], [134.035995, 12.0], [135.043793, 121.0], [137.0233, 26.0], [161.023193, 81.0], [178.025894, 13.0], [179.033905, 178.0], [192.041595, 13.0], [193.049606, 999.0], [194.053299, 32.0], [339.049805, 24.0], [373.092499, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 203.9326 Da; putative annotation: N/A; putative formula: C3HN4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331767", "EXTRACTSCAN": "10228", "SCANS": "10228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7910000000-e3b9775e510b2fb35e41"}, "peaks": [[54.182999, 45.0], [56.656101, 43.0], [57.8172, 43.0], [59.013199, 270.0], [60.986401, 187.0], [69.615501, 45.0], [71.0131, 182.0], [89.023903, 122.0], [91.891296, 48.0], [99.021599, 56.0], [101.001801, 74.0], [101.024002, 96.0], [110.779999, 50.0], [181.071899, 999.0], [181.087906, 40.0], [203.050903, 61.0], [209.393707, 49.0], [218.826294, 57.0], [294.336609, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 182.0572 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331768", "EXTRACTSCAN": "10229", "SCANS": "10229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-116r-9842000000-175eb15fd787c7ca0f3c"}, "peaks": [[50.049702, 76.0], [59.014099, 999.0], [71.014198, 245.0], [73.030098, 95.0], [85.029701, 84.0], [89.024902, 192.0], [98.912697, 67.0], [101.0252, 310.0], [113.0252, 190.0], [127.001999, 881.0], [161.0466, 226.0], [251.1147, 804.0], [280.863098, 74.0], [317.053192, 109.0], [319.10321, 185.0], [338.262604, 74.0], [361.047607, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 265.1172 Da; putative annotation: N/A; putative formula: C11H23NO2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331769", "EXTRACTSCAN": "10230", "SCANS": "10230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-3900000000-4d8ace45fea4a71e63f3"}, "peaks": [[50.428699, 18.0], [59.012402, 117.0], [61.987099, 26.0], [63.3811, 21.0], [65.147202, 19.0], [71.012398, 132.0], [82.112099, 21.0], [83.565002, 17.0], [89.022903, 520.0], [97.062302, 20.0], [98.9739, 20.0], [101.023003, 356.0], [102.054802, 43.0], [103.002296, 252.0], [113.023102, 93.0], [119.033699, 49.0], [128.921097, 20.0], [131.033905, 307.0], [149.044495, 999.0], [161.044403, 33.0], [183.550201, 21.0], [185.365601, 22.0], [191.055496, 134.0], [214.120605, 23.0], [217.196106, 19.0], [311.098999, 207.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 24.0229 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:5250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331770", "EXTRACTSCAN": "10231", "SCANS": "10231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jb9-2900000000-1d5e8c3b145703f0bb59"}, "peaks": [[50.869598, 54.0], [53.584499, 56.0], [59.265999, 51.0], [61.951302, 47.0], [62.169399, 54.0], [69.147301, 509.0], [96.780701, 164.0], [105.020897, 57.0], [118.028603, 80.0], [123.043602, 871.0], [137.022598, 58.0], [151.038605, 703.0], [152.046204, 86.0], [163.024902, 52.0], [164.033997, 999.0], [193.050095, 119.0], [193.085999, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU080253 3-Methylbenzoic acid|M-Toluic acid (delta mass: 42.0094 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:3157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331771", "EXTRACTSCAN": "10232", "SCANS": "10232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-7ab2bc8e247d4e6fcefe"}, "peaks": [[59.012501, 43.0], [93.033302, 163.0], [94.670799, 17.0], [95.012299, 35.0], [108.020302, 45.0], [114.462898, 17.0], [121.028603, 19.0], [122.035896, 26.0], [133.028, 56.0], [133.064697, 28.0], [135.043701, 358.0], [137.022598, 26.0], [137.844803, 20.0], [138.6306, 17.0], [162.031006, 52.0], [168.311295, 19.0], [169.003799, 17.0], [177.018204, 55.0], [177.054504, 999.0], [177.089996, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 146.0381 Da; putative annotation: Massbank:RP016811 p-Coumaric acid|(E)-3-(4-hydroxyphenyl)prop-2-enoic acid; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331772", "EXTRACTSCAN": "10233", "SCANS": "10233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2900000000-9828fce6479a010b4232"}, "peaks": [[57.034901, 44.0], [59.014198, 72.0], [71.014198, 45.0], [72.993599, 31.0], [75.009102, 112.0], [85.0298, 126.0], [85.035698, 14.0], [87.009399, 24.0], [89.024498, 51.0], [97.0299, 10.0], [99.009201, 128.0], [101.025002, 17.0], [115.040199, 12.0], [119.0354, 14.0], [119.050903, 333.0], [119.061699, 18.0], [129.020004, 183.0], [134.037994, 19.0], [135.045898, 21.0], [159.030899, 34.0], [163.022797, 20.0], [163.027603, 17.0], [163.040802, 999.0], [168.030197, 13.0], [177.041397, 158.0], [179.035797, 77.0], [179.053802, 15.0], [193.052307, 35.0], [195.051895, 779.0], [341.088501, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 146.0367 Da; putative annotation: 3-coumaric acid; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331773", "EXTRACTSCAN": "10234", "SCANS": "10234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tl-4900000000-92998e3d78197a00f7c5"}, "peaks": [[53.659901, 11.0], [54.241299, 11.0], [55.0182, 34.0], [55.246201, 13.0], [57.034, 167.0], [59.013199, 21.0], [66.6064, 13.0], [71.013397, 46.0], [83.013496, 48.0], [84.0214, 48.0], [85.029198, 921.0], [85.868103, 12.0], [87.308296, 13.0], [93.034599, 20.0], [96.960297, 17.0], [99.008904, 14.0], [111.008499, 66.0], [117.034897, 18.0], [119.050301, 999.0], [129.019302, 241.0], [137.567001, 14.0], [145.029999, 23.0], [147.030197, 38.0], [163.040207, 995.0], [173.009094, 73.0], [191.020004, 598.0], [191.056198, 31.0], [209.058701, 16.0], [248.818802, 15.0], [279.176514, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 116.0109 Da; putative annotation: MALATE; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331774", "EXTRACTSCAN": "10235", "SCANS": "10235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6910000000-ae43d235fbd52e715c72"}, "peaks": [[54.248901, 16.0], [58.0914, 21.0], [59.012501, 172.0], [61.987, 65.0], [68.747803, 19.0], [68.994301, 30.0], [71.012398, 324.0], [71.504402, 18.0], [72.991699, 91.0], [73.028, 64.0], [73.409203, 20.0], [77.3265, 21.0], [78.222099, 20.0], [84.567101, 20.0], [84.818604, 22.0], [85.028198, 52.0], [87.007301, 35.0], [89.022903, 211.0], [92.926498, 28.0], [93.876503, 19.0], [101.023201, 138.0], [108.876404, 22.0], [112.9842, 79.0], [113.022797, 41.0], [115.002197, 136.0], [119.033798, 52.0], [133.012802, 90.0], [158.520401, 22.0], [181.054703, 45.0], [181.070908, 999.0], [182.073807, 43.0], [191.055206, 67.0], [209.064896, 36.0], [211.071793, 44.0], [227.625107, 26.0], [295.902893, 21.0], [297.083008, 163.0], [297.115509, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 486.1564 Da; putative annotation: 3.alpha.,6.alpha.-Mannotriose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331775", "EXTRACTSCAN": "10236", "SCANS": "10236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-3907000000-8dca04b410a69d172a36"}, "peaks": [[59.013802, 86.0], [71.012901, 87.0], [71.013397, 137.0], [71.014, 140.0], [71.014603, 92.0], [87.008202, 96.0], [87.009003, 100.0], [89.022202, 87.0], [89.023003, 190.0], [89.023804, 301.0], [89.024597, 318.0], [89.025398, 213.0], [89.026199, 109.0], [101.021896, 88.0], [101.022797, 180.0], [101.023804, 278.0], [101.024696, 275.0], [101.025703, 177.0], [101.026703, 86.0], [113.023102, 88.0], [113.0242, 118.0], [113.025398, 94.0], [119.034897, 101.0], [143.033096, 149.0], [143.034698, 199.0], [143.036301, 160.0], [143.037903, 94.0], [161.043198, 113.0], [161.045105, 159.0], [161.046997, 135.0], [179.048904, 94.0], [179.051102, 303.0], [179.053406, 544.0], [179.055695, 747.0], [179.057907, 621.0], [179.060196, 372.0], [179.0625, 142.0], [221.063599, 92.0], [221.066696, 114.0], [221.069901, 86.0], [341.106689, 119.0], [341.112701, 112.0], [383.096405, 111.0], [383.103485, 372.0], [383.110596, 696.0], [383.117706, 999.0], [383.124786, 883.0], [383.131897, 542.0], [383.139099, 227.0], [384.122711, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 109.0609 Da; putative annotation: N/A; putative formula: C5H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331776", "EXTRACTSCAN": "10237", "SCANS": "10237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6910000000-6a33d6acbd3890ee3b8b"}, "peaks": [[57.034401, 55.0], [58.037498, 17.0], [59.013599, 348.0], [60.016998, 61.0], [68.998001, 13.0], [71.013802, 114.0], [72.016899, 34.0], [72.992996, 49.0], [73.029198, 19.0], [75.008598, 304.0], [76.0121, 47.0], [83.013603, 16.0], [85.029404, 512.0], [86.0327, 232.0], [87.008598, 114.0], [88.011803, 43.0], [89.0243, 96.0], [90.027298, 23.0], [95.013802, 140.0], [96.017097, 77.0], [99.008698, 250.0], [100.0121, 94.0], [101.0242, 12.0], [103.003601, 109.0], [104.007004, 28.0], [107.050201, 394.0], [108.053497, 380.0], [111.0084, 20.0], [112.012001, 14.0], [113.024399, 999.0], [113.030899, 15.0], [113.0326, 22.0], [114.027603, 629.0], [114.039299, 11.0], [115.003502, 50.0], [116.006699, 26.0], [117.019203, 196.0], [118.022598, 69.0], [129.019394, 83.0], [130.022507, 66.0], [139.003204, 20.0], [157.013702, 27.0], [158.017303, 34.0], [160.040405, 12.0], [175.024506, 125.0], [176.028198, 116.0], [204.029694, 58.0], [266.074493, 43.0], [284.022888, 14.0], [284.085785, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 258.984 Da; putative annotation: N/A; putative formula: C6H5N5O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_AfricanAmericanPlasma:scan:3544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331777", "EXTRACTSCAN": "10238", "SCANS": "10238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i0-7930000000-d6187a2510def5a42ee0"}, "peaks": [[51.619099, 52.0], [53.980499, 70.0], [59.013599, 236.0], [71.013702, 138.0], [75.008499, 116.0], [75.061699, 72.0], [78.918701, 334.0], [85.025101, 69.0], [85.029404, 510.0], [95.013901, 136.0], [96.767197, 68.0], [99.008797, 125.0], [102.615303, 66.0], [113.024399, 999.0], [115.482002, 66.0], [117.018997, 107.0], [131.068207, 65.0], [135.056, 67.0], [151.867294, 71.0], [163.027496, 192.0], [175.024796, 184.0], [178.050995, 209.0], [178.949097, 79.0], [186.724503, 78.0], [257.976593, 880.0], [287.586212, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 668.3792 Da; putative annotation: N/A; putative formula: C29H52N10O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331778", "EXTRACTSCAN": "10239", "SCANS": "10239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9400000020-817ce1c25ef3862c3ead"}, "peaks": [[59.012501, 218.0], [67.665001, 999.0], [71.012497, 355.0], [71.382103, 163.0], [89.023201, 399.0], [96.999298, 356.0], [101.023201, 327.0], [113.023102, 259.0], [119.033997, 212.0], [161.044403, 220.0], [176.607498, 158.0], [177.447403, 150.0], [201.753006, 150.0], [434.422791, 158.0], [698.441284, 173.0], [801.426575, 724.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 438.1899 Da; putative annotation: N/A; putative formula: C23H34O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_21RF17250_NEG:scan:898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331779", "EXTRACTSCAN": "10240", "SCANS": "10240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-7690010000-9409283d1c33d87f4038"}, "peaks": [[55.612, 46.0], [57.2896, 50.0], [59.012501, 114.0], [65.858002, 43.0], [68.144302, 195.0], [68.824097, 47.0], [71.012604, 256.0], [89.023102, 391.0], [97.005699, 58.0], [101.023102, 100.0], [113.0233, 91.0], [125.0233, 113.0], [131.033707, 173.0], [141.054504, 46.0], [149.044495, 262.0], [153.722, 46.0], [180.125198, 43.0], [183.164398, 42.0], [191.054596, 84.0], [195.593506, 49.0], [226.682404, 47.0], [247.133698, 372.0], [254.283493, 43.0], [293.088104, 999.0], [541.228577, 140.0], [568.976196, 50.0], [587.233276, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid (delta mass: 88.0517 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:2469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331780", "EXTRACTSCAN": "10241", "SCANS": "10241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-2920000000-e57fbe42e5523dbc0277"}, "peaks": [[54.0984, 47.0], [57.033199, 133.0], [59.012199, 60.0], [71.499901, 102.0], [81.315903, 45.0], [83.049103, 78.0], [93.033302, 999.0], [98.6231, 48.0], [102.336403, 49.0], [107.048698, 182.0], [111.971901, 46.0], [119.048698, 951.0], [121.028, 576.0], [121.0644, 257.0], [123.079903, 98.0], [133.063995, 97.0], [135.080093, 837.0], [137.059097, 147.0], [137.095703, 595.0], [141.091003, 74.0], [147.043793, 347.0], [147.080093, 185.0], [149.059204, 209.0], [150.771194, 53.0], [165.018005, 163.0], [165.054596, 485.0], [165.090607, 709.0], [167.591202, 49.0], [191.069504, 72.0], [203.070099, 48.0], [209.008698, 90.0], [209.0448, 949.0], [209.080704, 558.0], [209.116806, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-2-carbaldehyde (delta mass: 59.0366 Da; putative annotation: N/A; putative formula: C2H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E39_NEG:scan:2768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331781", "EXTRACTSCAN": "10242", "SCANS": "10242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-1910000000-d1e4050ea27621d475a8"}, "peaks": [[53.374298, 20.0], [59.012402, 72.0], [71.182503, 26.0], [75.717003, 18.0], [79.956001, 43.0], [80.9636, 48.0], [95.389198, 24.0], [116.048897, 73.0], [125.095398, 26.0], [143.059906, 42.0], [144.044098, 671.0], [144.055496, 24.0], [146.022995, 23.0], [156.954102, 23.0], [169.086105, 31.0], [172.0392, 999.0], [172.051498, 21.0], [172.054306, 36.0], [184.949799, 28.0], [185.071198, 39.0], [187.096893, 24.0], [188.034805, 28.0], [213.064697, 127.0], [231.030594, 25.0], [231.085907, 84.0], [231.1241, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 86.056 Da; putative annotation: N/A; putative formula: C5H10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P5B:scan:382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331782", "EXTRACTSCAN": "10243", "SCANS": "10243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-1960000000-598e90f071c99e2843ff"}, "peaks": [[51.153198, 18.0], [53.0597, 18.0], [54.096802, 18.0], [64.693604, 16.0], [66.568497, 16.0], [71.013603, 89.0], [72.016701, 56.0], [77.324501, 18.0], [81.216202, 18.0], [84.658302, 19.0], [87.442497, 17.0], [90.601097, 21.0], [109.349197, 21.0], [109.649696, 19.0], [115.003403, 116.0], [116.006699, 120.0], [116.7089, 17.0], [135.981003, 19.0], [142.162994, 18.0], [144.039001, 25.0], [144.045105, 442.0], [145.041901, 42.0], [145.048294, 789.0], [146.056305, 227.0], [160.486404, 17.0], [173.455399, 58.0], [173.464493, 33.0], [216.0896, 79.0], [217.093796, 999.0], [232.117294, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 520.1908 Da; putative annotation: N/A; putative formula: C27H24N10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331783", "EXTRACTSCAN": "10244", "SCANS": "10244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ha0-6910000000-21b2199d9c24c7878129"}, "peaks": [[55.7668, 154.0], [59.012901, 375.0], [66.311996, 193.0], [71.012802, 872.0], [73.028503, 459.0], [85.028503, 409.0], [89.023499, 632.0], [101.023499, 949.0], [113.023499, 488.0], [117.656601, 156.0], [123.848297, 157.0], [124.453102, 169.0], [128.034393, 486.0], [131.034103, 999.0], [131.527405, 178.0], [149.0448, 250.0], [168.209305, 178.0], [222.434402, 175.0], [263.077606, 564.0], [335.096313, 175.0], [455.834686, 177.0], [572.189575, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotriose - 40.0 eV (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331784", "EXTRACTSCAN": "10245", "SCANS": "10245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-6910000000-c05b9ba524293fc41fc6"}, "peaks": [[50.224998, 96.0], [52.2281, 88.0], [54.912201, 89.0], [59.012798, 667.0], [71.012703, 639.0], [73.028397, 518.0], [83.012703, 117.0], [85.028397, 149.0], [86.023697, 143.0], [87.007698, 85.0], [89.023499, 682.0], [97.028198, 342.0], [101.023399, 999.0], [101.7155, 125.0], [113.0233, 567.0], [115.002403, 248.0], [119.033302, 209.0], [125.023804, 99.0], [128.034302, 618.0], [131.033905, 268.0], [131.070007, 313.0], [143.033707, 279.0], [146.045898, 122.0], [147.089401, 86.0], [148.990494, 258.0], [149.044693, 169.0], [161.044693, 373.0], [163.441299, 82.0], [179.054092, 220.0], [181.9272, 87.0], [191.054901, 103.0], [203.054901, 112.0], [221.066299, 473.0], [231.278397, 99.0], [263.076691, 194.0], [323.100586, 144.0], [351.201691, 159.0], [395.194885, 132.0], [425.126587, 117.0], [429.178406, 125.0], [466.911285, 107.0], [527.243591, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:12461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331785", "EXTRACTSCAN": "10246", "SCANS": "10246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-8900010000-7158629df321ff87293d"}, "peaks": [[50.538399, 48.0], [59.011902, 60.0], [59.013302, 705.0], [71.013496, 698.0], [73.029099, 205.0], [81.173698, 51.0], [83.013496, 104.0], [85.027, 57.0], [85.029198, 327.0], [85.979401, 51.0], [89.0242, 628.0], [89.5009, 54.0], [91.913101, 76.0], [95.013802, 74.0], [101.024399, 999.0], [112.985802, 482.0], [113.024696, 565.0], [118.099297, 51.0], [119.035103, 248.0], [121.957703, 52.0], [137.580002, 52.0], [138.692596, 55.0], [143.035095, 80.0], [143.876007, 54.0], [148.823395, 57.0], [159.391296, 64.0], [161.045502, 220.0], [169.999603, 63.0], [179.056396, 86.0], [183.077805, 55.0], [205.494003, 69.0], [327.601501, 61.0], [359.102814, 65.0], [381.227509, 76.0], [446.944305, 81.0], [465.783813, 65.0], [543.280029, 459.0], [544.286621, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 277.1314 Da; putative annotation: N/A; putative formula: C15H19NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A11:scan:727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331786", "EXTRACTSCAN": "10247", "SCANS": "10247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-7912000000-c5e6b80c47afe6187fb9"}, "peaks": [[59.0131, 610.0], [59.651798, 239.0], [67.645302, 204.0], [68.491898, 216.0], [71.013298, 944.0], [85.028801, 342.0], [87.094803, 211.0], [89.0242, 562.0], [101.0242, 629.0], [102.214203, 224.0], [109.434502, 241.0], [113.024902, 468.0], [119.0355, 264.0], [124.217903, 270.0], [151.051895, 254.0], [152.085297, 356.0], [153.092102, 999.0], [179.056595, 274.0], [205.122803, 393.0], [260.811005, 288.0], [317.587585, 303.0], [372.351013, 293.0], [385.190308, 382.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 174.0162 Da; putative annotation: N/A; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_39LM_BESC-360-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run134:scan:1653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331787", "EXTRACTSCAN": "10248", "SCANS": "10248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1911310000-2e060b7a92f942573ef4"}, "peaks": [[83.013901, 21.0], [83.050301, 65.0], [85.029503, 37.0], [89.024498, 20.0], [99.008797, 227.0], [101.024498, 40.0], [109.029602, 42.0], [111.008904, 76.0], [111.045303, 142.0], [112.988098, 377.0], [113.024498, 36.0], [115.0037, 29.0], [121.029503, 22.0], [123.045303, 336.0], [129.019501, 85.0], [137.024506, 142.0], [142.998703, 82.0], [145.014297, 75.0], [147.917999, 14.0], [155.035095, 280.0], [161.0457, 181.0], [165.055893, 39.0], [173.009201, 424.0], [173.045502, 31.0], [173.082001, 179.0], [175.024796, 20.0], [179.056198, 15.0], [193.050705, 55.0], [195.066498, 43.0], [202.078796, 160.0], [202.100998, 14.0], [225.076599, 15.0], [235.061203, 15.0], [273.097992, 28.0], [285.098114, 86.0], [311.077301, 14.0], [317.087799, 87.0], [359.149902, 188.0], [389.124115, 139.0], [389.1604, 120.0], [423.129486, 999.0], [431.134491, 19.0], [435.129303, 14.0], [489.177094, 13.0], [491.156097, 43.0], [519.187012, 51.0], [551.174316, 68.0], [551.213318, 288.0], [597.144714, 87.0], [597.218811, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 380.1326 Da; putative annotation: N/A; putative formula: C16H28O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331788", "EXTRACTSCAN": "10249", "SCANS": "10249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fir-5933000000-16cefe33366510ae814a"}, "peaks": [[59.012798, 380.0], [71.012703, 542.0], [85.028397, 186.0], [89.023399, 381.0], [101.023201, 176.0], [113.023201, 378.0], [114.826401, 143.0], [128.034393, 999.0], [131.033798, 434.0], [139.054398, 151.0], [202.082001, 193.0], [212.106903, 139.0], [219.086502, 353.0], [223.061096, 146.0], [317.14679, 186.0], [333.117401, 220.0], [351.130188, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Secoxyloganin (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:3510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331789", "EXTRACTSCAN": "10250", "SCANS": "10250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7900100000-ac5dca5c9132b99ff390"}, "peaks": [[59.012501, 626.0], [67.017601, 129.0], [68.996803, 201.0], [69.033203, 300.0], [70.1763, 71.0], [71.012497, 167.0], [71.992798, 17.0], [73.028099, 301.0], [80.8209, 16.0], [83.012497, 99.0], [85.028099, 31.0], [87.007698, 20.0], [89.023399, 24.0], [93.033401, 35.0], [95.012703, 29.0], [95.048897, 307.0], [96.780296, 27.0], [97.411201, 17.0], [101.023102, 338.0], [108.020302, 39.0], [111.007301, 262.0], [113.022903, 58.0], [119.048599, 53.0], [121.021202, 19.0], [121.028, 999.0], [121.064102, 30.0], [123.043701, 225.0], [127.038597, 74.0], [137.059692, 29.0], [139.001999, 122.0], [139.039505, 18.0], [144.371307, 19.0], [146.886398, 18.0], [147.043198, 36.0], [147.895706, 20.0], [149.022903, 33.0], [149.043793, 26.0], [161.044403, 41.0], [165.054398, 266.0], [173.104797, 17.0], [179.070007, 51.0], [181.049393, 57.0], [191.0336, 44.0], [195.603897, 21.0], [223.060806, 113.0], [330.450409, 17.0], [356.937286, 28.0], [413.109009, 309.0], [445.042114, 82.0], [445.148987, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3S,4R,6aR,6bS,8aS,11R,12R,14bR)-3,12-dihydroxy-4,6a,6b,11,12,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4-carboxylic acid (delta mass: 664.3744 Da; putative annotation: N/A; putative formula: C40H52N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1327.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8284:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331790", "EXTRACTSCAN": "10251", "SCANS": "10251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0000192000-7e9691d3c6a59d1bbd59"}, "peaks": [[281.003113, 15.0], [439.323914, 89.0], [440.328186, 14.0], [483.314911, 77.0], [501.322388, 999.0], [502.327606, 161.0], [543.332886, 69.0], [544.342712, 14.0], [663.375916, 233.0], [664.380493, 80.0], [681.386475, 61.0], [682.400085, 17.0], [1327.750122, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 30.0982 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_H1:scan:991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331791", "EXTRACTSCAN": "10252", "SCANS": "10252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9702000000-7db41ccf284e276af9fa"}, "peaks": [[53.752499, 150.0], [57.033798, 151.0], [58.615002, 109.0], [59.013199, 822.0], [66.462799, 127.0], [71.013298, 999.0], [72.992599, 175.0], [73.028999, 377.0], [78.787903, 127.0], [83.013702, 211.0], [83.049896, 160.0], [85.029099, 611.0], [89.023903, 262.0], [90.698502, 146.0], [99.008499, 269.0], [99.0448, 296.0], [101.0242, 939.0], [104.241302, 129.0], [113.024597, 478.0], [119.0355, 143.0], [125.0606, 227.0], [125.097198, 276.0], [128.130493, 129.0], [143.108002, 504.0], [151.039902, 185.0], [155.109802, 147.0], [161.0457, 443.0], [167.105194, 141.0], [171.103104, 229.0], [187.097702, 310.0], [201.1129, 179.0], [209.944702, 146.0], [232.189499, 153.0], [316.45929, 166.0], [341.102386, 239.0], [356.089294, 194.0], [371.207001, 507.0], [371.247589, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 46.0161 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331792", "EXTRACTSCAN": "10253", "SCANS": "10253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4910000000-41bdedccb9fd681140b4"}, "peaks": [[59.013802, 118.0], [70.999496, 44.0], [73.535698, 48.0], [78.959198, 161.0], [81.414597, 49.0], [86.870201, 53.0], [94.980598, 53.0], [96.960297, 235.0], [96.969704, 287.0], [98.444199, 49.0], [98.534203, 44.0], [100.011703, 47.0], [112.212196, 48.0], [115.0541, 48.0], [116.928703, 161.0], [126.955704, 74.0], [146.566696, 48.0], [150.989105, 385.0], [168.999695, 999.0], [169.087296, 101.0], [169.123398, 114.0], [171.867004, 70.0], [175.726807, 55.0], [196.976196, 59.0], [214.914597, 193.0], [215.193604, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 511.1585 Da; putative annotation: N/A; putative formula: C27H30NO5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "852.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:4879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331793", "EXTRACTSCAN": "10254", "SCANS": "10254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0905010000-86f80b1b73cadce6d877"}, "peaks": [[59.015202, 14.0], [71.009399, 28.0], [83.013802, 28.0], [87.005798, 12.0], [89.021698, 42.0], [95.010597, 12.0], [97.026604, 28.0], [101.023399, 70.0], [113.020401, 12.0], [115.0494, 12.0], [119.026604, 14.0], [133.049103, 12.0], [142.738205, 12.0], [143.035507, 82.0], [149.042297, 14.0], [160.547302, 14.0], [160.892899, 12.0], [161.042694, 928.0], [161.633606, 12.0], [161.971405, 12.0], [162.118103, 12.0], [162.347305, 12.0], [162.598007, 12.0], [164.052795, 14.0], [178.506302, 14.0], [179.054993, 390.0], [263.074707, 84.0], [270.06601, 28.0], [281.086487, 42.0], [303.066498, 14.0], [323.089111, 14.0], [340.051697, 28.0], [341.11499, 999.0], [343.905792, 12.0], [348.080597, 14.0], [390.07431, 14.0], [401.134888, 56.0], [450.120087, 56.0], [508.477814, 12.0], [508.591888, 12.0], [508.782104, 12.0], [510.139801, 177.0], [510.30481, 12.0], [511.5755, 12.0], [512.564575, 12.0], [517.03833, 12.0], [532.111572, 12.0], [563.19812, 12.0], [623.192078, 42.0], [683.228394, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 440.0988 Da; putative annotation: N/A; putative formula: C16H24O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:4843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331794", "EXTRACTSCAN": "10255", "SCANS": "10255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0916001000-89046a3b30b3f59824b4"}, "peaks": [[73.0261, 31.0], [89.024399, 23.0], [97.026604, 23.0], [101.0205, 39.0], [113.021896, 16.0], [115.035797, 16.0], [119.031197, 31.0], [125.023201, 16.0], [143.035507, 39.0], [161.044403, 999.0], [179.051102, 236.0], [241.007095, 16.0], [259.021393, 16.0], [263.076813, 92.0], [281.093414, 31.0], [319.044586, 16.0], [323.096405, 16.0], [341.109589, 912.0], [379.066803, 23.0], [401.137299, 61.0], [439.093292, 31.0], [541.115784, 16.0], [559.135925, 16.0], [601.126282, 55.0], [623.219482, 16.0], [643.153381, 23.0], [683.234985, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-D-MANNOSAMINE (delta mass: 90.0341 Da; putative annotation: N/A; putative formula: C2H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:3333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331795", "EXTRACTSCAN": "10256", "SCANS": "10256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9400000000-158b800abd8f51a401bc"}, "peaks": [[44.996399, 51.0], [55.020401, 44.0], [56.998699, 44.0], [58.027199, 103.0], [58.835098, 44.0], [59.012001, 755.0], [60.038799, 44.0], [60.6917, 44.0], [61.986099, 51.0], [62.161098, 44.0], [71.012901, 51.0], [72.994797, 44.0], [82.029404, 103.0], [83.020203, 51.0], [85.003799, 51.0], [87.999603, 44.0], [89.022903, 999.0], [90.026901, 44.0], [92.927498, 44.0], [96.610298, 44.0], [100.0383, 493.0], [100.795898, 44.0], [101.023201, 205.0], [111.015198, 51.0], [119.034103, 205.0], [123.731598, 44.0], [130.010696, 44.0], [142.0504, 103.0], [168.102097, 44.0], [179.101593, 44.0], [180.098007, 44.0], [195.0327, 44.0], [249.970505, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 314.9228 Da; putative annotation: N/A; putative formula: C8HN3O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095323:UNIFAL_T_ESIn_009:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331796", "EXTRACTSCAN": "10257", "SCANS": "10257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0592100000-ae818c35eabfce130f28"}, "peaks": [[130.086807, 243.0], [134.036896, 156.0], [135.044601, 213.0], [150.055695, 87.0], [151.025208, 47.0], [151.063004, 158.0], [152.070297, 72.0], [157.076294, 66.0], [164.071198, 30.0], [166.086807, 53.0], [178.0504, 66.0], [181.035706, 57.0], [193.049805, 236.0], [194.081406, 51.0], [197.066101, 40.0], [202.108002, 137.0], [210.076599, 999.0], [211.079697, 118.0], [214.066406, 49.0], [217.034805, 43.0], [224.089905, 81.0], [230.047302, 66.0], [232.027802, 73.0], [232.059204, 84.0], [243.019897, 51.0], [244.027298, 40.0], [246.043304, 413.0], [247.047302, 42.0], [265.003204, 54.0], [274.038086, 54.0], [283.066986, 32.0], [286.085114, 42.0], [290.033905, 50.0], [292.140106, 67.0], [300.980011, 36.0], [312.014587, 59.0], [315.0401, 119.0], [316.047394, 40.0], [316.097198, 78.0], [345.050995, 54.0], [354.082886, 108.0], [365.128693, 33.0], [376.063507, 48.0], [443.143005, 63.0], [445.11911, 160.0], [446.121796, 32.0], [461.064697, 54.0], [475.082611, 59.0], [476.085907, 101.0], [497.062012, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097056_n:scan:145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331797", "EXTRACTSCAN": "10258", "SCANS": "10258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-5901000000-ae577413e28a0fecb8b1"}, "peaks": [[57.0331, 100.0], [59.012402, 173.0], [71.012398, 148.0], [72.991699, 197.0], [73.028, 94.0], [75.007301, 246.0], [83.012299, 20.0], [85.028, 127.0], [87.007301, 98.0], [89.023102, 109.0], [96.958603, 201.0], [97.028198, 22.0], [99.007401, 65.0], [99.043701, 97.0], [101.023003, 217.0], [105.017899, 82.0], [105.280602, 20.0], [109.028099, 23.0], [111.0075, 40.0], [113.023102, 111.0], [115.001701, 27.0], [117.018097, 25.0], [124.005997, 48.0], [125.0233, 88.0], [128.033997, 159.0], [129.017807, 47.0], [131.081406, 54.0], [133.013306, 25.0], [139.002594, 27.0], [143.033905, 28.0], [145.013, 89.0], [145.049698, 27.0], [149.007797, 113.0], [157.013794, 24.0], [161.044693, 105.0], [163.060196, 999.0], [175.024704, 23.0], [175.039093, 25.0], [179.055206, 58.0], [181.070999, 306.0], [195.046707, 35.0], [196.009003, 35.0], [205.034805, 64.0], [205.071793, 24.0], [219.030807, 21.0], [254.509506, 20.0], [279.048309, 107.0], [325.057312, 105.0], [325.109802, 408.0], [325.184998, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 224.0319 Da; putative annotation: N/A; putative formula: C10H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:5242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331798", "EXTRACTSCAN": "10259", "SCANS": "10259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9730000000-c92ecca9a5f498a4973f"}, "peaks": [[51.2696, 220.0], [56.454899, 231.0], [58.187302, 197.0], [58.625301, 214.0], [59.013302, 999.0], [60.297001, 217.0], [62.5779, 201.0], [65.797302, 246.0], [66.656998, 228.0], [67.638496, 213.0], [68.245499, 237.0], [69.273102, 220.0], [71.013397, 492.0], [75.166702, 216.0], [89.0243, 712.0], [91.913101, 539.0], [95.651802, 269.0], [96.982903, 252.0], [101.024498, 488.0], [118.700798, 231.0], [119.035202, 289.0], [164.162094, 237.0], [165.019501, 813.0], [165.055405, 577.0], [169.014206, 238.0], [175.040298, 302.0], [179.072006, 341.0], [180.326202, 266.0], [190.439896, 239.0], [191.034805, 329.0], [196.121399, 282.0], [208.001495, 660.0], [209.009293, 902.0], [241.035797, 551.0], [367.070892, 237.0], [375.88681, 241.0], [403.087311, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 150.0288 Da; putative annotation: N/A; putative formula: C4H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:5806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331799", "EXTRACTSCAN": "10260", "SCANS": "10260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-adaf2e81f93532dc8634"}, "peaks": [[57.0331, 43.0], [59.012402, 222.0], [60.349998, 11.0], [66.125298, 14.0], [71.012398, 45.0], [73.028, 16.0], [75.007301, 106.0], [85.022301, 22.0], [85.027901, 368.0], [87.007202, 51.0], [87.480797, 14.0], [89.022903, 25.0], [90.002197, 11.0], [95.012299, 159.0], [97.3787, 10.0], [99.007202, 146.0], [100.903397, 14.0], [103.001999, 66.0], [110.939301, 177.0], [112.936401, 305.0], [112.955299, 12.0], [113.022697, 999.0], [114.026604, 14.0], [115.001701, 25.0], [117.017601, 66.0], [129.017593, 42.0], [148.537003, 12.0], [154.537903, 12.0], [157.012802, 14.0], [175.022903, 303.0], [286.970306, 71.0], [288.96759, 162.0], [324.945496, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 163.0254 Da; putative annotation: N/A; putative formula: C2H6N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:3098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331800", "EXTRACTSCAN": "10261", "SCANS": "10261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4901000000-9d461399a4669ebe61d5"}, "peaks": [[51.526501, 26.0], [58.636002, 33.0], [59.012402, 216.0], [65.9757, 25.0], [66.0597, 26.0], [71.012398, 86.0], [71.972298, 26.0], [75.007401, 108.0], [78.957298, 176.0], [85.027901, 421.0], [87.007401, 55.0], [88.038902, 31.0], [89.022903, 43.0], [95.012299, 155.0], [96.968102, 53.0], [99.007301, 113.0], [103.001801, 62.0], [110.983704, 92.0], [111.0186, 55.0], [112.022003, 56.0], [113.002197, 34.0], [113.022697, 956.0], [114.0186, 38.0], [116.927101, 38.0], [117.017899, 67.0], [124.005501, 41.0], [126.817596, 30.0], [128.033203, 39.0], [145.095993, 29.0], [150.9151, 53.0], [154.074402, 30.0], [162.017807, 999.0], [175.023407, 198.0], [179.3797, 30.0], [181.878494, 40.0], [185.091705, 70.0], [198.939301, 38.0], [199.888199, 41.0], [221.0522, 29.0], [222.839203, 50.0], [278.031586, 51.0], [288.031097, 30.0], [338.054108, 145.0], [338.131012, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 151.0046 Da; putative annotation: N/A; putative formula: C4H2N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:5775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331801", "EXTRACTSCAN": "10262", "SCANS": "10262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-008cdac623e4b0210150"}, "peaks": [[57.0331, 34.0], [59.012299, 225.0], [60.015701, 29.0], [71.012199, 63.0], [72.015503, 12.0], [72.9916, 17.0], [73.027802, 12.0], [75.002602, 10.0], [75.007202, 123.0], [76.010399, 10.0], [85.027901, 365.0], [86.031303, 109.0], [87.007202, 35.0], [89.022499, 30.0], [95.012199, 153.0], [96.015503, 57.0], [99.007004, 150.0], [100.010498, 45.0], [103.0019, 79.0], [104.005699, 11.0], [110.9394, 69.0], [110.973999, 122.0], [111.018303, 17.0], [111.942596, 22.0], [112.936302, 356.0], [113.022598, 999.0], [113.939796, 43.0], [114.026001, 409.0], [114.933197, 102.0], [115.001801, 28.0], [115.027397, 22.0], [117.017303, 61.0], [118.020798, 22.0], [129.017593, 31.0], [130.021301, 17.0], [157.012299, 25.0], [175.022995, 251.0], [176.026199, 132.0], [265.988403, 26.0], [267.096588, 15.0], [287.975189, 52.0], [288.968506, 123.0], [289.971588, 93.0], [290.96579, 64.0], [325.948608, 111.0], [326.069305, 11.0], [326.207489, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 76.0153 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331802", "EXTRACTSCAN": "10263", "SCANS": "10263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-8a26dc3856479cc3824c"}, "peaks": [[103.054001, 48.0], [115.054001, 18.0], [119.048798, 16.0], [131.048904, 89.0], [136.015503, 10.0], [145.028397, 12.0], [147.044006, 60.0], [148.015198, 14.0], [158.036194, 223.0], [159.044006, 999.0], [160.047394, 24.0], [175.038803, 23.0], [176.046997, 19.0], [191.070404, 49.0], [235.060501, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine monophosphate - 40.0 eV (delta mass: 84.9782 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331803", "EXTRACTSCAN": "10264", "SCANS": "10264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9203000000-ef57fb221e35dd08c1b7"}, "peaks": [[61.9883, 40.0], [78.9217, 30.0], [78.959198, 999.0], [78.995201, 27.0], [96.969704, 129.0], [133.015793, 35.0], [149.034698, 33.0], [150.042496, 223.0], [163.936996, 114.0], [211.001694, 113.0], [282.08609, 18.0], [362.051392, 208.0], [362.075989, 12.0], [366.023193, 34.0], [384.033295, 190.0], [414.961914, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 546.2113 Da; putative annotation: N/A; putative formula: C39H31OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:10560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331804", "EXTRACTSCAN": "10265", "SCANS": "10265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4977012000-5af1da18d48b64ca4cd1"}, "peaks": [[51.241001, 56.0], [59.5681, 60.0], [70.426697, 90.0], [71.381599, 68.0], [83.049797, 256.0], [84.0075, 64.0], [91.914803, 80.0], [109.029404, 117.0], [110.651299, 65.0], [115.766197, 82.0], [121.029503, 344.0], [124.252403, 75.0], [127.621803, 79.0], [129.776901, 83.0], [129.9823, 71.0], [146.281693, 76.0], [147.045303, 115.0], [153.015503, 75.0], [161.709106, 67.0], [179.071106, 121.0], [187.453003, 75.0], [205.0867, 999.0], [232.497192, 72.0], [238.835495, 77.0], [325.108612, 103.0], [327.123993, 786.0], [328.126892, 223.0], [369.049103, 95.0], [415.577301, 79.0], [540.624084, 94.0], [547.21698, 121.0], [609.883728, 94.0], [616.623474, 91.0], [619.883789, 96.0], [625.218994, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 244.0337 Da; putative annotation: N/A; putative formula: C6H13O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331805", "EXTRACTSCAN": "10266", "SCANS": "10266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-be9fc5f1e190f85018d1"}, "peaks": [[78.958504, 113.0], [96.971397, 64.0], [138.979095, 105.0], [210.999893, 463.0], [229.0112, 999.0], [243.027603, 400.0], [473.030396, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 389.1215 Da; putative annotation: N/A; putative formula: C20H24NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:11242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331806", "EXTRACTSCAN": "10267", "SCANS": "10267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6987000000-ebc4741eae0eec6ffac4"}, "peaks": [[56.271301, 90.0], [59.012798, 108.0], [68.921204, 127.0], [70.668297, 93.0], [71.012802, 120.0], [73.680496, 101.0], [89.023598, 417.0], [92.217796, 359.0], [94.505096, 106.0], [101.023697, 156.0], [111.286301, 102.0], [113.023903, 144.0], [119.034103, 330.0], [124.110802, 116.0], [134.274399, 105.0], [169.878403, 124.0], [172.293594, 146.0], [179.054504, 568.0], [180.058807, 211.0], [253.215698, 400.0], [255.231598, 999.0], [278.610413, 110.0], [295.262299, 146.0], [297.279114, 166.0], [341.105804, 908.0], [342.111694, 813.0], [407.589294, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 304.1484 Da; putative annotation: N/A; putative formula: C7H12N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:6308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331807", "EXTRACTSCAN": "10268", "SCANS": "10268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5901000000-f91b3b59931330635157"}, "peaks": [[55.017502, 41.0], [59.012299, 850.0], [71.012199, 206.0], [78.094002, 21.0], [78.8106, 24.0], [78.957397, 87.0], [83.012497, 33.0], [85.027901, 225.0], [85.3293, 21.0], [87.402199, 22.0], [89.022697, 283.0], [100.038696, 999.0], [100.888901, 31.0], [101.022697, 578.0], [104.260498, 23.0], [107.465599, 27.0], [113.022797, 191.0], [119.033203, 409.0], [129.017105, 47.0], [141.014694, 35.0], [142.048798, 53.0], [152.981903, 24.0], [152.993805, 149.0], [157.0121, 62.0], [160.059692, 105.0], [196.376297, 25.0], [217.001495, 48.0], [218.003494, 33.0], [220.080597, 38.0], [303.143188, 528.0], [361.088196, 44.0], [398.261688, 24.0], [437.262299, 33.0], [438.426086, 25.0], [524.230774, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of calceolarioside A (delta mass: 62.9962 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331808", "EXTRACTSCAN": "10269", "SCANS": "10269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900500000-d6bd4b2e788970910fe6"}, "peaks": [[82.597702, 12.0], [89.023598, 16.0], [101.023598, 13.0], [106.952003, 10.0], [133.028397, 35.0], [135.044098, 74.0], [139.693802, 12.0], [161.0233, 999.0], [161.040207, 25.0], [162.026794, 40.0], [173.533295, 62.0], [173.5522, 46.0], [315.106415, 19.0], [477.138885, 698.0], [477.220001, 21.0], [478.143005, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,6E,11E)-18-(2,6-Dioxopiperidin-4-yl)-9,13-dihydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11-trienoic acid (delta mass: 507.3 Da; putative annotation: N/A; putative formula: C32H37N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1013.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_GG2_01_3136:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331809", "EXTRACTSCAN": "10270", "SCANS": "10270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2890020000-2dd30ac94ce7ebc97f77"}, "peaks": [[85.028999, 254.0], [94.031502, 11.0], [95.053101, 11.0], [97.065102, 116.0], [110.021698, 10.0], [119.0467, 16.0], [121.065903, 54.0], [131.317902, 11.0], [137.064102, 12.0], [147.164703, 12.0], [151.073303, 86.0], [151.110596, 28.0], [168.108902, 21.0], [177.128906, 15.0], [180.064194, 30.0], [196.548004, 11.0], [197.081696, 999.0], [198.084503, 50.0], [201.431793, 23.0], [210.111893, 352.0], [211.116806, 17.0], [213.132401, 10.0], [231.138397, 15.0], [245.110504, 10.0], [250.145096, 17.0], [255.129593, 28.0], [262.173798, 14.0], [277.144287, 87.0], [278.145813, 21.0], [289.747314, 11.0], [290.173798, 152.0], [290.377289, 11.0], [291.176788, 19.0], [295.154694, 651.0], [296.166595, 70.0], [488.269287, 12.0], [506.275696, 284.0], [507.277313, 43.0], [508.307892, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-NORMETANEPHRINE (delta mass: 61.9532 Da; putative annotation: N/A; putative formula: H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331810", "EXTRACTSCAN": "10271", "SCANS": "10271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-1910000000-65af3a999dd949ecad6c"}, "peaks": [[79.955902, 404.0], [80.955399, 28.0], [80.963699, 20.0], [108.044098, 26.0], [122.023499, 19.0], [148.051895, 202.0], [149.010498, 29.0], [149.046204, 19.0], [149.055206, 999.0], [163.0755, 56.0], [164.033997, 196.0], [164.079102, 656.0], [164.107697, 11.0], [244.036301, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 59.008 Da; putative annotation: N/A; putative formula: HN3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:5275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331811", "EXTRACTSCAN": "10272", "SCANS": "10272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-e5d435ccdd8480e53099"}, "peaks": [[93.032501, 29.0], [104.063904, 62.0], [122.036301, 252.0], [132.060593, 35.0], [147.049194, 110.0], [148.048706, 111.0], [148.059296, 55.0], [149.060104, 999.0], [208.008606, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 385.1284 Da; putative annotation: N/A; putative formula: C20H23N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C7:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331812", "EXTRACTSCAN": "10273", "SCANS": "10273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9406410000-9d34dc9542ced584d26d"}, "peaks": [[50.421501, 97.0], [51.630199, 101.0], [52.6619, 98.0], [53.284901, 100.0], [59.0131, 366.0], [64.839302, 105.0], [69.2649, 92.0], [71.013199, 170.0], [72.206902, 95.0], [75.401299, 116.0], [80.732498, 110.0], [85.029701, 116.0], [85.182198, 123.0], [85.756302, 116.0], [89.0242, 344.0], [101.023903, 290.0], [104.871597, 108.0], [113.024101, 189.0], [119.035202, 120.0], [177.019806, 116.0], [193.051102, 133.0], [341.135315, 156.0], [359.150787, 481.0], [380.549713, 125.0], [387.109314, 684.0], [402.131989, 999.0], [521.202881, 397.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3,5-dihydroxybenzoate (delta mass: 176.0545 Da; putative annotation: N/A; putative formula: C4H8N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331813", "EXTRACTSCAN": "10274", "SCANS": "10274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-2900000000-99356bbbbe55ea052e55"}, "peaks": [[57.034199, 17.0], [59.013699, 133.0], [71.013702, 89.0], [72.992996, 19.0], [73.029503, 14.0], [75.008598, 73.0], [85.029404, 330.0], [87.008797, 45.0], [89.024399, 29.0], [95.013802, 116.0], [99.008698, 136.0], [103.0037, 74.0], [108.0215, 11.0], [109.029602, 44.0], [111.008598, 12.0], [113.024399, 864.0], [115.003197, 27.0], [117.019302, 69.0], [129.019394, 58.0], [137.060806, 26.0], [151.059692, 14.0], [152.011505, 168.0], [153.019394, 137.0], [157.014404, 31.0], [175.024506, 137.0], [179.041306, 10.0], [179.057297, 393.0], [179.073807, 12.0], [181.050598, 999.0], [181.067398, 15.0], [181.083298, 30.0], [194.0457, 53.0], [195.049103, 89.0], [357.080811, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 290.1741 Da; putative annotation: N/A; putative formula: C15H22N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:2152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331814", "EXTRACTSCAN": "10275", "SCANS": "10275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3920000000-c3c915e234430b5a47dc"}, "peaks": [[71.012199, 56.0], [73.148697, 15.0], [81.033203, 69.0], [82.028397, 404.0], [83.048798, 17.0], [84.0438, 35.0], [85.028, 345.0], [88.002502, 17.0], [92.049103, 49.0], [94.028297, 130.0], [97.064301, 22.0], [98.059799, 19.0], [99.043602, 15.0], [107.036301, 51.0], [108.043999, 867.0], [109.027802, 25.0], [109.064201, 17.0], [110.023102, 36.0], [110.035896, 30.0], [110.0597, 41.0], [110.983398, 17.0], [112.038902, 257.0], [113.095802, 93.0], [114.054497, 37.0], [115.038498, 34.0], [124.039001, 78.0], [125.096001, 39.0], [126.054497, 49.0], [129.090698, 68.0], [130.086105, 19.0], [132.044693, 17.0], [136.039001, 999.0], [137.042694, 15.0], [137.095505, 20.0], [141.090805, 23.0], [149.095993, 24.0], [165.090302, 22.0], [167.106598, 239.0], [193.122299, 73.0], [198.039902, 158.0], [209.119003, 16.0], [209.154205, 26.0], [227.164902, 61.0], [243.088303, 19.0], [244.091599, 17.0], [271.129395, 28.0], [271.155914, 46.0], [289.117004, 32.0], [289.165497, 859.0], [468.708496, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 79.9931 Da; putative annotation: N/A; putative formula: C3HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:24_0_M_Control_YMS_B12_Neg:scan:245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331815", "EXTRACTSCAN": "10276", "SCANS": "10276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9202000000-b108f8e59d3214a81246"}, "peaks": [[71.0121, 74.0], [78.9842, 999.0], [89.022697, 138.0], [101.022903, 64.0], [113.022903, 49.0], [119.033401, 60.0], [143.034103, 21.0], [161.044006, 14.0], [179.054901, 72.0], [208.064804, 21.0], [341.108887, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 372.1419 Da; putative annotation: N/A; putative formula: C15H12N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:1700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331816", "EXTRACTSCAN": "10277", "SCANS": "10277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9501000000-42daf730ce6be2caef79"}, "peaks": [[54.466999, 32.0], [57.034, 30.0], [58.005299, 116.0], [59.013199, 974.0], [69.034203, 105.0], [71.013397, 999.0], [72.992798, 235.0], [73.029099, 233.0], [81.034302, 76.0], [82.593201, 32.0], [83.013496, 107.0], [85.029198, 353.0], [87.008499, 71.0], [89.0243, 364.0], [93.034401, 807.0], [95.013603, 64.0], [97.029404, 118.0], [101.024399, 518.0], [103.0401, 418.0], [119.035301, 228.0], [125.024498, 565.0], [143.035507, 36.0], [145.050797, 106.0], [163.061295, 730.0], [193.227203, 41.0], [244.865494, 36.0], [247.082199, 139.0], [307.103394, 925.0], [401.145111, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331817", "EXTRACTSCAN": "10278", "SCANS": "10278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9500000000-c108d746bda1e6e9bc85"}, "peaks": [[59.0131, 435.0], [67.958504, 26.0], [71.0131, 177.0], [75.007896, 999.0], [89.023598, 144.0], [98.272202, 25.0], [101.023399, 199.0], [119.033997, 164.0], [173.534195, 428.0], [173.553406, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331818", "EXTRACTSCAN": "10279", "SCANS": "10279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8920000000-69894909c3acaaca9e72"}, "peaks": [[69.720703, 18.0], [71.013, 54.0], [83.0131, 18.0], [85.028503, 40.0], [85.033897, 16.0], [87.007896, 999.0], [87.017303, 23.0], [89.023499, 188.0], [90.2658, 14.0], [95.013199, 20.0], [101.023499, 301.0], [105.018402, 296.0], [113.023399, 251.0], [119.033997, 84.0], [125.022903, 22.0], [129.019394, 18.0], [131.033798, 38.0], [135.712906, 13.0], [143.033905, 112.0], [147.029297, 20.0], [148.747604, 23.0], [151.059494, 13.0], [159.029099, 36.0], [161.044601, 49.0], [173.533295, 26.0], [173.5513, 31.0], [179.055496, 31.0], [191.054703, 113.0], [193.071396, 25.0], [221.065399, 25.0], [237.060104, 256.0], [249.060104, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 173.9653 Da; putative annotation: N/A; putative formula: C4H3N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_C:scan:2439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331819", "EXTRACTSCAN": "10280", "SCANS": "10280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-2900000000-a3340390a0aef9d8ceb9"}, "peaks": [[51.582199, 12.0], [59.012402, 17.0], [70.028397, 30.0], [72.040199, 13.0], [72.996002, 14.0], [73.7425, 12.0], [74.023201, 186.0], [84.043999, 61.0], [94.979401, 26.0], [98.023399, 28.0], [104.033798, 18.0], [116.034103, 291.0], [119.0158, 212.0], [127.175301, 13.0], [146.0448, 999.0], [147.048203, 18.0], [176.448593, 16.0], [198.488998, 15.0], [219.447296, 14.0], [240.365494, 15.0], [258.667206, 15.0], [284.144897, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 294.1826 Da; putative annotation: N/A; putative formula: C11H27N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_83LM_BESC-905-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run38:scan:774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331820", "EXTRACTSCAN": "10281", "SCANS": "10281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9510700000-14751fab1abb6f7c5e26"}, "peaks": [[51.207298, 25.0], [51.9245, 22.0], [59.013199, 999.0], [71.013496, 187.0], [73.029198, 39.0], [85.029404, 35.0], [87.008499, 130.0], [89.024101, 243.0], [97.2761, 26.0], [101.024399, 162.0], [107.628601, 33.0], [108.557602, 28.0], [113.024399, 119.0], [119.035103, 87.0], [124.255203, 27.0], [137.097198, 85.0], [143.035004, 34.0], [161.0457, 209.0], [174.086304, 64.0], [179.056, 108.0], [217.927597, 25.0], [220.6539, 28.0], [263.112701, 65.0], [275.113892, 131.0], [395.206696, 142.0], [413.218201, 879.0], [473.137909, 41.0], [473.234589, 355.0], [473.300293, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 467.0394 Da; putative annotation: N/A; putative formula: C18H29NO-1S7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:1848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331821", "EXTRACTSCAN": "10282", "SCANS": "10282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-60eb105911546c874511"}, "peaks": [[52.6978, 18.0], [54.991901, 19.0], [56.636101, 19.0], [79.955803, 24.0], [85.350403, 21.0], [96.9589, 25.0], [134.036102, 85.0], [149.059601, 109.0], [178.025696, 117.0], [193.050003, 999.0], [193.067795, 43.0], [273.007812, 360.0], [307.916412, 24.0], [360.498413, 26.0], [367.134186, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 290.1135 Da; putative annotation: N/A; putative formula: C20H18S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331822", "EXTRACTSCAN": "10283", "SCANS": "10283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-8900000000-cf59989e01ba4529724b"}, "peaks": [[53.438801, 83.0], [53.900501, 71.0], [54.814201, 72.0], [55.976398, 72.0], [57.0331, 145.0], [59.012402, 481.0], [61.497898, 90.0], [66.778801, 79.0], [66.7826, 71.0], [71.012398, 293.0], [72.991501, 362.0], [73.028198, 93.0], [75.007301, 139.0], [84.988998, 101.0], [85.027901, 685.0], [87.006798, 85.0], [89.023102, 200.0], [91.790802, 84.0], [95.012398, 181.0], [99.007202, 238.0], [103.002197, 215.0], [113.023003, 999.0], [115.002602, 95.0], [117.017601, 144.0], [129.451706, 83.0], [131.033203, 102.0], [133.013107, 181.0], [142.750702, 93.0], [148.530899, 86.0], [154.9953, 161.0], [157.100998, 263.0], [159.117004, 732.0], [162.437805, 84.0], [175.023605, 152.0], [193.034195, 316.0], [240.410004, 110.0], [289.107605, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 350.2098 Da; putative annotation: N/A; putative formula: C13H30N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331823", "EXTRACTSCAN": "10284", "SCANS": "10284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9204020000-44f7425d11636c0fe4f2"}, "peaks": [[50.683701, 67.0], [57.0331, 97.0], [58.361301, 65.0], [59.012402, 226.0], [70.794601, 57.0], [71.012299, 198.0], [73.028, 74.0], [75.007202, 237.0], [75.080597, 70.0], [83.007896, 67.0], [85.028, 419.0], [86.945702, 63.0], [89.0233, 74.0], [95.012398, 85.0], [99.0075, 161.0], [99.284698, 81.0], [113.022797, 319.0], [120.425598, 67.0], [130.085403, 77.0], [155.586197, 68.0], [215.047699, 72.0], [287.201385, 122.0], [309.854614, 63.0], [349.200989, 999.0], [354.640289, 65.0], [492.097992, 75.0], [525.229919, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331824", "EXTRACTSCAN": "10285", "SCANS": "10285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-3900000000-1b77d3e276ec223bbea0"}, "peaks": [[57.033199, 55.0], [57.245499, 16.0], [58.594002, 17.0], [61.987, 241.0], [72.9916, 100.0], [85.028099, 261.0], [87.007401, 391.0], [92.173103, 39.0], [92.179298, 71.0], [96.958603, 30.0], [107.909698, 19.0], [111.007401, 999.0], [112.011002, 52.0], [121.371597, 18.0], [126.463799, 21.0], [129.017899, 62.0], [135.126694, 21.0], [140.979095, 30.0], [142.0112, 22.0], [142.964996, 102.0], [160.975494, 130.0], [170.960495, 110.0], [173.007996, 33.0], [174.992294, 38.0], [184.976898, 35.0], [188.970993, 115.0], [191.018906, 954.0], [191.054794, 191.0], [192.022293, 79.0], [202.986694, 67.0], [208.935501, 86.0], [212.971207, 41.0], [218.093704, 24.0], [276.033813, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331825", "EXTRACTSCAN": "10286", "SCANS": "10286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0191130000-fa3255d03ecc106ecb7b"}, "peaks": [[59.012501, 66.0], [64.130501, 19.0], [117.033203, 92.0], [131.012802, 11.0], [173.023499, 54.0], [175.002701, 83.0], [269.04599, 19.0], [281.04541, 23.0], [282.053009, 23.0], [283.061096, 56.0], [293.045807, 999.0], [294.049286, 154.0], [311.056, 96.0], [312.060303, 17.0], [314.043915, 13.0], [323.055908, 13.0], [333.0383, 24.0], [341.065491, 11.0], [413.088196, 194.0], [414.091187, 35.0], [457.115204, 12.0], [577.156372, 388.0], [578.159424, 109.0], [599.139771, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 235.9156 Da; putative annotation: N/A; putative formula: C4H5N2P5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331826", "EXTRACTSCAN": "10287", "SCANS": "10287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9622500000-7133c6b4add202044167"}, "peaks": [[56.6273, 59.0], [57.580898, 55.0], [59.013699, 152.0], [71.013802, 234.0], [82.681396, 60.0], [89.024399, 428.0], [92.928001, 313.0], [94.925102, 118.0], [96.959999, 106.0], [97.288696, 67.0], [101.0243, 326.0], [108.888802, 58.0], [113.0243, 152.0], [119.035004, 160.0], [125.0243, 98.0], [125.621803, 63.0], [143.034897, 147.0], [179.056305, 229.0], [253.092896, 109.0], [256.790314, 65.0], [288.867096, 66.0], [296.812897, 140.0], [296.835785, 66.0], [344.162994, 76.0], [356.793793, 176.0], [376.997894, 128.0], [390.453094, 66.0], [415.145691, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 92.0468 Da; putative annotation: N/A; putative formula: C4H4N4O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082794:20101205_04_neg_07:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331827", "EXTRACTSCAN": "10288", "SCANS": "10288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-4900000000-68bead9454a1c166a479"}, "peaks": [[56.726601, 18.0], [57.511101, 20.0], [59.0144, 119.0], [59.4007, 23.0], [61.2505, 20.0], [70.936798, 20.0], [71.014297, 108.0], [73.030098, 97.0], [83.014503, 42.0], [85.029999, 108.0], [85.230904, 22.0], [85.830101, 19.0], [87.008904, 38.0], [89.024803, 212.0], [91.040497, 312.0], [95.014099, 44.0], [96.654503, 20.0], [97.029701, 29.0], [98.178001, 21.0], [101.024902, 750.0], [108.187599, 18.0], [108.734001, 20.0], [109.923897, 73.0], [113.024696, 350.0], [119.035301, 76.0], [125.025803, 35.0], [131.035095, 56.0], [143.0354, 153.0], [159.029907, 114.0], [161.0457, 999.0], [179.056107, 76.0], [188.4133, 22.0], [196.754303, 54.0], [202.087708, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 146.1435 Da; putative annotation: N/A; putative formula: C12H18O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331828", "EXTRACTSCAN": "10289", "SCANS": "10289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9200000000-39b54ec683da2cbd64c0"}, "peaks": [[56.999001, 12.0], [57.0345, 16.0], [59.014198, 714.0], [60.101799, 14.0], [61.986599, 11.0], [71.014198, 627.0], [73.030502, 80.0], [80.967003, 19.0], [83.013802, 20.0], [83.050102, 20.0], [85.030098, 107.0], [87.007896, 17.0], [89.024597, 999.0], [89.039001, 10.0], [91.054901, 34.0], [92.051399, 45.0], [97.0298, 18.0], [101.023804, 41.0], [103.039101, 80.0], [116.034203, 17.0], [118.037201, 12.0], [119.035698, 51.0], [127.039703, 95.0], [127.051102, 18.0], [129.056793, 26.0], [136.039307, 61.0], [145.051102, 93.0], [162.065903, 41.0], [163.006805, 48.0], [163.038803, 21.0], [163.061707, 239.0], [197.121002, 20.0], [283.081604, 24.0], [309.14801, 13.0], [327.114197, 32.0], [327.137085, 58.0], [327.21701, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 192.0635 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331829", "EXTRACTSCAN": "10290", "SCANS": "10290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mdr-6921000000-f45d53aa4945fa2a20d7"}, "peaks": [[57.033298, 32.0], [59.0126, 613.0], [63.428699, 18.0], [68.4021, 18.0], [71.010399, 31.0], [71.012604, 605.0], [72.991898, 22.0], [73.028198, 247.0], [75.0075, 27.0], [81.033401, 32.0], [83.012604, 63.0], [83.049103, 91.0], [85.028297, 365.0], [85.2752, 18.0], [87.0075, 45.0], [88.9869, 56.0], [89.023201, 999.0], [95.012703, 52.0], [97.028099, 48.0], [99.007599, 114.0], [99.043999, 79.0], [101.023201, 855.0], [103.038803, 41.0], [109.028297, 93.0], [113.023201, 742.0], [115.039001, 59.0], [119.033798, 234.0], [125.023399, 51.0], [127.039001, 388.0], [129.018204, 30.0], [131.033905, 246.0], [143.033707, 106.0], [145.049606, 519.0], [149.0448, 111.0], [159.849899, 18.0], [161.044601, 263.0], [163.060593, 125.0], [175.060501, 25.0], [177.204605, 18.0], [179.055298, 371.0], [191.055603, 23.0], [193.071106, 490.0], [205.071304, 88.0], [214.722198, 340.0], [214.735397, 195.0], [221.066406, 495.0], [221.078598, 27.0], [235.082001, 123.0], [247.082108, 64.0], [325.114594, 628.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 82.0031 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run59:scan:5904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331830", "EXTRACTSCAN": "10291", "SCANS": "10291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2411209100-dd8cea064852f25ee5ce"}, "peaks": [[53.946201, 11.0], [56.152802, 10.0], [59.013199, 46.0], [71.013397, 73.0], [73.0289, 10.0], [77.721298, 11.0], [83.441704, 12.0], [87.008598, 44.0], [89.0243, 128.0], [94.978996, 11.0], [101.024498, 119.0], [107.828697, 16.0], [113.024498, 52.0], [119.035202, 35.0], [125.0243, 29.0], [131.0345, 14.0], [135.294693, 13.0], [141.017303, 35.0], [143.034897, 55.0], [149.045395, 18.0], [153.016602, 64.0], [154.045593, 12.0], [161.045502, 28.0], [165.016998, 57.0], [169.606094, 14.0], [179.056198, 105.0], [219.865799, 12.0], [221.066803, 42.0], [225.038193, 36.0], [243.048798, 113.0], [263.074707, 12.0], [273.059113, 30.0], [303.069, 19.0], [341.109894, 47.0], [363.091614, 31.0], [383.120392, 221.0], [405.101593, 254.0], [435.039886, 15.0], [443.140594, 33.0], [485.147888, 24.0], [507.131714, 33.0], [665.214783, 461.0], [687.196777, 999.0], [747.218384, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 113.8516 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.912000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_5c:scan:1684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331831", "EXTRACTSCAN": "10292", "SCANS": "10292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1390000000-ed8a2ef56ce6bb2f7485"}, "peaks": [[59.012699, 27.0], [78.957703, 256.0], [79.9561, 25.0], [87.0075, 21.0], [97.064499, 22.0], [116.070396, 26.0], [125.095802, 19.0], [130.085907, 114.0], [137.056595, 32.0], [139.111496, 21.0], [149.0569, 23.0], [154.958694, 45.0], [158.891602, 78.0], [158.923996, 195.0], [159.892593, 90.0], [176.934692, 28.0], [183.137695, 28.0], [184.063004, 86.0], [185.070801, 325.0], [185.080002, 22.0], [185.153503, 40.0], [186.074493, 20.0], [213.109604, 28.0], [214.913101, 180.0], [214.925507, 69.0], [215.912598, 29.0], [216.809006, 23.0], [225.111496, 42.0], [232.923599, 95.0], [232.936295, 27.0], [233.922897, 67.0], [234.919693, 98.0], [238.890396, 130.0], [255.148499, 51.0], [278.870789, 24.0], [280.901611, 999.0], [281.212006, 21.0], [281.901215, 106.0], [297.873505, 42.0], [298.220886, 45.0], [298.244812, 21.0], [298.372192, 24.0], [298.844788, 29.0], [298.870087, 282.0], [298.910187, 161.0], [298.954315, 23.0], [299.102905, 20.0], [299.164307, 118.0], [299.185211, 79.0], [299.2211, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[(1R,3S,5S,10R,11R,13R,14S,17R)-1,5,11,14-tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one (delta mass: 46.0254 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_GA5_01_8404:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331832", "EXTRACTSCAN": "10293", "SCANS": "10293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0003970000-87c3e91891169479d81c"}, "peaks": [[163.060501, 20.0], [178.061096, 13.0], [179.070007, 28.0], [291.177094, 21.0], [309.187012, 21.0], [321.188904, 12.0], [327.198395, 14.0], [331.151611, 29.0], [335.164886, 12.0], [345.170807, 19.0], [353.176392, 79.0], [357.174011, 27.0], [371.185486, 157.0], [375.180511, 18.0], [383.186188, 22.0], [389.193787, 16.0], [393.222504, 17.0], [401.196686, 85.0], [419.207611, 294.0], [437.218811, 859.0], [583.277283, 999.0], [584.274475, 17.0], [629.289185, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3a,7b,12-Tetrahydroxy-5-methyl-3a,4,5,6,7a,7b-hexahydro-2H-tetrapheno[6a,7-b]oxirene-7,8(3H,12bH)-dione (delta mass: 360.1242 Da; putative annotation: N/A; putative formula: C16H24O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_GE6_01_8229:scan:255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331833", "EXTRACTSCAN": "10294", "SCANS": "10294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0629000000-2297d6d8e4f57a49a93f"}, "peaks": [[125.0606, 23.0], [147.044205, 13.0], [151.075607, 25.0], [153.055405, 14.0], [159.044403, 11.0], [161.023605, 17.0], [165.019196, 14.0], [173.024796, 88.0], [175.039398, 248.0], [187.039703, 220.0], [189.017593, 173.0], [190.024994, 18.0], [191.037201, 33.0], [201.052902, 14.0], [202.026093, 17.0], [203.756805, 11.0], [215.033295, 88.0], [229.048096, 20.0], [237.056107, 27.0], [242.013901, 12.0], [253.046097, 13.0], [257.046814, 11.0], [267.104889, 11.0], [271.089294, 12.0], [279.101807, 30.0], [294.084106, 11.0], [295.097504, 59.0], [297.083405, 21.0], [305.083496, 25.0], [312.099915, 10.0], [313.10791, 29.0], [321.077515, 13.0], [323.093689, 89.0], [341.104187, 84.0], [357.099701, 11.0], [359.1138, 999.0], [360.114014, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380395-01_C29H42N4O6_5-Carbamimidamido-2-(4,6'-dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl)pentanoic acid (delta mass: 92.0151 Da; putative annotation: N/A; putative formula: H4N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_GE7_01_8230:scan:382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331834", "EXTRACTSCAN": "10295", "SCANS": "10295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000290000-61808cfebfee3bce7334"}, "peaks": [[176.035202, 13.0], [455.292694, 10.0], [480.283508, 28.0], [497.311798, 204.0], [541.303528, 999.0], [542.30072, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331835", "EXTRACTSCAN": "10296", "SCANS": "10296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-cc01898aa40d65f136f7"}, "peaks": [[102.033203, 16.0], [111.007103, 15.0], [129.044403, 109.0], [144.044098, 46.0], [145.051895, 184.0], [156.031494, 10.0], [157.039398, 64.0], [174.971695, 19.0], [175.050201, 999.0], [175.074997, 11.0], [218.961502, 37.0], [218.986206, 19.0], [219.040604, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 34.0054 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331836", "EXTRACTSCAN": "10297", "SCANS": "10297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7900000000-7067fc6bd45a8d6bb3c3"}, "peaks": [[51.556801, 29.0], [57.033699, 46.0], [59.013, 356.0], [59.014301, 31.0], [70.030602, 31.0], [71.013199, 175.0], [72.329399, 33.0], [72.9925, 35.0], [73.028801, 294.0], [74.587898, 32.0], [74.990799, 29.0], [75.008202, 88.0], [75.023598, 30.0], [77.108803, 31.0], [81.034203, 41.0], [83.013298, 49.0], [85.028999, 266.0], [87.008499, 71.0], [89.023903, 184.0], [89.223801, 31.0], [93.034203, 301.0], [97.041298, 29.0], [99.008698, 125.0], [99.045097, 132.0], [101.024399, 123.0], [103.003601, 50.0], [106.944, 30.0], [111.045197, 162.0], [111.783897, 31.0], [113.024498, 74.0], [116.502296, 31.0], [118.993202, 56.0], [119.035599, 35.0], [119.403702, 34.0], [122.105904, 31.0], [125.024597, 76.0], [129.019501, 84.0], [131.035004, 73.0], [137.024597, 122.0], [139.763306, 32.0], [143.034698, 158.0], [150.857193, 34.0], [155.035004, 167.0], [161.045395, 518.0], [161.051102, 38.0], [162.048706, 46.0], [162.983093, 63.0], [173.045395, 999.0], [207.030304, 38.0], [207.051102, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 169.0364 Da; putative annotation: N/A; putative formula: CH8N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331837", "EXTRACTSCAN": "10298", "SCANS": "10298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5930000000-54d67e8a9ca821d558ff"}, "peaks": [[52.619701, 12.0], [55.267101, 14.0], [56.5909, 18.0], [59.012402, 166.0], [62.462502, 13.0], [65.819702, 14.0], [68.106499, 14.0], [71.012299, 128.0], [72.9916, 360.0], [73.028198, 27.0], [76.227798, 15.0], [77.3657, 15.0], [85.028198, 32.0], [85.467499, 19.0], [89.023102, 252.0], [92.0802, 17.0], [92.662399, 17.0], [92.926804, 74.0], [94.923897, 356.0], [96.9207, 125.0], [101.023201, 103.0], [101.672501, 18.0], [102.955704, 109.0], [103.002502, 226.0], [113.023201, 342.0], [128.8909, 17.0], [129.018005, 23.0], [131.033905, 191.0], [133.013306, 75.0], [141.447495, 16.0], [146.045197, 151.0], [157.013702, 22.0], [158.977005, 22.0], [167.207397, 16.0], [168.027206, 332.0], [175.0242, 37.0], [193.035095, 999.0], [218.558395, 16.0], [225.987, 597.0], [227.9841, 37.0], [228.036804, 70.0], [236.015106, 36.0], [242.016998, 130.0], [264.074005, 35.0], [308.287201, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 682.3765 Da; putative annotation: N/A; putative formula: C37H54N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331838", "EXTRACTSCAN": "10299", "SCANS": "10299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9510010010-2c93434f390f17219099"}, "peaks": [[59.0131, 999.0], [68.723503, 73.0], [71.013199, 652.0], [73.028801, 143.0], [74.987602, 69.0], [85.0289, 180.0], [87.403099, 79.0], [89.023697, 514.0], [90.779701, 86.0], [95.013702, 96.0], [101.024101, 474.0], [101.693298, 73.0], [113.0243, 385.0], [119.034698, 249.0], [136.689499, 93.0], [151.007797, 98.0], [179.056503, 222.0], [179.963699, 94.0], [217.415405, 92.0], [221.066406, 317.0], [246.852203, 102.0], [504.599304, 117.0], [537.322083, 104.0], [598.167725, 107.0], [683.822571, 95.0], [861.429382, 429.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 220.1313 Da; putative annotation: N/A; putative formula: C10H20O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331839", "EXTRACTSCAN": "10300", "SCANS": "10300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-9763000000-0e264b0d00ad44fb7633"}, "peaks": [[57.0331, 25.0], [59.0098, 27.0], [59.012402, 218.0], [59.924702, 20.0], [60.745201, 19.0], [71.012398, 337.0], [72.901398, 20.0], [73.028099, 191.0], [76.342102, 18.0], [78.957497, 77.0], [83.012299, 59.0], [83.0485, 38.0], [84.481796, 20.0], [85.028, 149.0], [87.007103, 48.0], [89.022797, 85.0], [95.012802, 21.0], [96.968102, 29.0], [97.028198, 31.0], [99.007401, 98.0], [100.893997, 22.0], [101.023003, 498.0], [113.023201, 227.0], [115.0392, 34.0], [121.063904, 25.0], [125.023804, 25.0], [125.059303, 28.0], [131.033997, 47.0], [141.381897, 21.0], [143.033707, 41.0], [157.085693, 23.0], [159.029205, 53.0], [161.044495, 227.0], [221.058701, 58.0], [225.076706, 22.0], [239.069, 24.0], [245.138901, 54.0], [249.134201, 999.0], [313.128815, 49.0], [351.642487, 21.0], [381.17749, 588.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 180.0275 Da; putative annotation: N/A; putative formula: C8H9N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH3_2:scan:3203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331840", "EXTRACTSCAN": "10301", "SCANS": "10301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5980000000-84fd10d41e93a0817696"}, "peaks": [[59.012402, 181.0], [71.012299, 148.0], [71.436996, 117.0], [73.028297, 233.0], [79.926498, 53.0], [85.028099, 115.0], [89.0233, 63.0], [97.028099, 101.0], [98.022903, 70.0], [101.022797, 273.0], [103.038399, 65.0], [108.591499, 57.0], [111.400101, 55.0], [113.0224, 92.0], [115.038902, 72.0], [163.060806, 999.0], [164.050903, 61.0], [177.401993, 53.0], [178.994995, 54.0], [199.001007, 73.0], [214.991196, 54.0], [229.135101, 453.0], [233.093704, 172.0], [297.136292, 952.0], [298.140198, 109.0], [307.112213, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.1493 Da; putative annotation: N/A; putative formula: C24H30OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-SA3-CC:scan:6455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331841", "EXTRACTSCAN": "10302", "SCANS": "10302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9807000000-abe6de7f11ec55e58ab8"}, "peaks": [[54.1264, 213.0], [59.012299, 552.0], [63.295101, 218.0], [65.931503, 218.0], [71.012299, 858.0], [84.841003, 207.0], [89.023003, 743.0], [101.023201, 680.0], [101.684196, 277.0], [110.559502, 262.0], [113.0233, 568.0], [120.060799, 263.0], [123.304001, 263.0], [160.984497, 242.0], [161.044403, 281.0], [246.388306, 298.0], [309.078888, 558.0], [324.1008, 555.0], [339.123199, 999.0], [389.206207, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_RA8_01_8258:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331842", "EXTRACTSCAN": "10303", "SCANS": "10303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0192000000-c734b04e5bcc09202104"}, "peaks": [[137.024994, 137.0], [174.941193, 74.0], [203.036301, 999.0], [221.043594, 75.0], [233.045502, 88.0], [245.045807, 119.0], [263.056, 327.0], [264.058411, 104.0], [304.522614, 34.0], [306.219513, 25.0], [307.050903, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(5-Chloro-2-methyl-1H-indol-3-yl)ethanamine (delta mass: 208.0642 Da; putative annotation: N/A; putative formula: C6H8N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_GE8_01_8431:scan:261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331843", "EXTRACTSCAN": "10304", "SCANS": "10304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0980000000-f4e99632bc79a526a6a5"}, "peaks": [[161.0439, 198.0], [177.015594, 137.0], [178.023407, 154.0], [192.0383, 582.0], [207.062805, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:5878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331844", "EXTRACTSCAN": "10305", "SCANS": "10305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0693000000-8a32bb332cef22c9126e"}, "peaks": [[93.0345, 97.0], [105.038399, 41.0], [109.022797, 47.0], [112.041603, 45.0], [115.056999, 32.0], [117.034897, 66.0], [119.0495, 455.0], [126.057198, 31.0], [129.037704, 23.0], [130.041901, 100.0], [130.087799, 103.0], [131.044601, 37.0], [131.052795, 66.0], [133.031906, 99.0], [143.050903, 417.0], [145.034393, 91.0], [145.065002, 18.0], [156.031097, 19.0], [159.044403, 51.0], [163.037796, 112.0], [171.046097, 102.0], [195.075897, 28.0], [206.071701, 76.0], [208.048599, 29.0], [209.063095, 36.0], [210.054306, 29.0], [210.068207, 106.0], [211.076004, 190.0], [219.082993, 93.0], [221.059402, 22.0], [221.092194, 41.0], [221.130707, 22.0], [222.067001, 97.0], [223.077698, 143.0], [233.067993, 54.0], [234.067795, 89.0], [235.075699, 215.0], [237.088501, 293.0], [239.107605, 62.0], [246.066895, 24.0], [247.073196, 36.0], [263.072601, 37.0], [264.080688, 33.0], [265.087006, 999.0], [267.098206, 21.0], [283.099792, 25.0], [309.073486, 458.0], [327.089386, 408.0], [327.117889, 168.0], [327.175995, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 144.0404 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-rf:scan:6284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331845", "EXTRACTSCAN": "10306", "SCANS": "10306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jw3-3941200000-f4e9d24bb2a51c2546f3"}, "peaks": [[59.0131, 396.0], [71.012001, 207.0], [73.026398, 207.0], [85.024002, 207.0], [89.019699, 999.0], [97.021896, 207.0], [101.017197, 603.0], [113.021599, 396.0], [114.033897, 207.0], [119.035698, 603.0], [124.994904, 207.0], [141.017593, 603.0], [143.010605, 207.0], [149.037598, 207.0], [152.008408, 170.0], [154.005905, 170.0], [159.030807, 170.0], [161.048706, 603.0], [162.998596, 170.0], [165.036102, 170.0], [169.026596, 170.0], [172.966705, 170.0], [175.037399, 170.0], [179.056, 396.0], [188.057907, 170.0], [198.029297, 170.0], [203.058502, 170.0], [205.148697, 170.0], [207.022995, 170.0], [207.237396, 170.0], [207.524796, 170.0], [209.062195, 170.0], [220.381699, 170.0], [221.062393, 792.0], [222.949097, 207.0], [248.970398, 207.0], [281.075897, 207.0], [311.173492, 207.0], [320.962494, 207.0], [384.877014, 207.0], [389.037689, 170.0], [423.197998, 170.0], [425.03009, 170.0], [425.377808, 170.0], [427.351105, 170.0], [440.929199, 170.0], [441.091614, 207.0], [466.883514, 396.0], [485.0401, 207.0], [485.148407, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 18.0204 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:2861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331846", "EXTRACTSCAN": "10307", "SCANS": "10307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-00e178fbcf9ae5f7c1af"}, "peaks": [[72.992401, 27.0], [72.992996, 34.0], [72.993599, 25.0], [97.065697, 32.0], [97.066597, 27.0], [125.060799, 31.0], [125.062103, 26.0], [141.053406, 36.0], [141.054993, 55.0], [141.056595, 53.0], [141.058197, 33.0], [143.067001, 75.0], [143.068695, 161.0], [143.070297, 253.0], [143.071899, 261.0], [143.073502, 172.0], [143.075195, 86.0], [143.076797, 25.0], [157.863693, 25.0], [159.063004, 35.0], [159.065002, 56.0], [159.066803, 59.0], [159.068802, 39.0], [169.045502, 40.0], [169.047501, 84.0], [169.049606, 129.0], [169.051697, 126.0], [169.053802, 80.0], [169.055893, 38.0], [187.051193, 40.0], [187.053604, 141.0], [187.056, 433.0], [187.058395, 754.0], [187.060898, 999.0], [187.063293, 796.0], [187.065704, 471.0], [187.0681, 166.0], [187.070602, 45.0], [188.059799, 25.0], [188.062302, 44.0], [188.064697, 56.0], [188.067093, 42.0], [188.069595, 24.0], [205.064697, 42.0], [205.067505, 86.0], [205.070297, 133.0], [205.073105, 131.0], [205.075897, 84.0], [205.078705, 39.0], [205.108398, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 190.1027 Da; putative annotation: N/A; putative formula: C9H18O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:6309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331847", "EXTRACTSCAN": "10308", "SCANS": "10308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9420000000-8a20d87a674452d5fcbf"}, "peaks": [[53.621799, 238.0], [55.907799, 248.0], [57.0331, 264.0], [59.012299, 590.0], [71.012299, 585.0], [72.9916, 306.0], [73.027901, 282.0], [83.717598, 325.0], [85.028099, 999.0], [95.012497, 330.0], [99.007103, 391.0], [103.471703, 323.0], [111.293198, 296.0], [113.023003, 843.0], [115.002701, 311.0], [124.600098, 302.0], [189.093002, 340.0], [237.426605, 352.0], [241.703705, 343.0], [262.363495, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 220.1465 Da; putative annotation: N/A; putative formula: C14H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:7415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331848", "EXTRACTSCAN": "10309", "SCANS": "10309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07bs-9221000000-6f95cd159b9489620f10"}, "peaks": [[52.9305, 85.0], [57.033199, 241.0], [59.012501, 479.0], [71.012497, 204.0], [72.991699, 166.0], [74.098801, 96.0], [75.007401, 487.0], [78.957603, 121.0], [80.368103, 80.0], [85.028099, 999.0], [87.007401, 146.0], [89.023003, 146.0], [95.011902, 157.0], [99.007301, 184.0], [113.023102, 685.0], [154.241302, 95.0], [190.316696, 93.0], [201.939606, 81.0], [210.792206, 103.0], [219.138107, 538.0], [239.004501, 89.0], [265.818512, 114.0], [337.599609, 90.0], [395.206604, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 354.1107 Da; putative annotation: N/A; putative formula: C12H24N2O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C3:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331849", "EXTRACTSCAN": "10310", "SCANS": "10310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9121000000-77c09cb81c1306e377f0"}, "peaks": [[55.3913, 170.0], [56.1035, 146.0], [59.013199, 836.0], [71.013298, 830.0], [74.8563, 202.0], [85.029297, 427.0], [89.0243, 999.0], [113.0243, 221.0], [158.367493, 188.0], [200.048004, 396.0], [215.072006, 465.0], [218.701202, 172.0], [353.105804, 256.0], [359.74469, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331850", "EXTRACTSCAN": "10311", "SCANS": "10311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9701000000-63586a1d28a0a0c1f175"}, "peaks": [[50.859901, 28.0], [55.017502, 41.0], [57.033001, 42.0], [57.4016, 22.0], [59.012501, 577.0], [71.008598, 41.0], [71.012398, 731.0], [72.991501, 66.0], [73.028099, 206.0], [75.007301, 38.0], [75.117599, 24.0], [83.012497, 143.0], [85.028099, 365.0], [87.007004, 39.0], [87.122398, 29.0], [89.023003, 691.0], [95.012199, 49.0], [99.007103, 140.0], [101.023003, 999.0], [102.252899, 29.0], [105.677101, 23.0], [113.023003, 455.0], [119.033699, 306.0], [121.503304, 27.0], [121.632401, 21.0], [122.184898, 23.0], [123.044098, 23.0], [125.022598, 30.0], [135.043793, 158.0], [137.023499, 32.0], [147.276001, 30.0], [151.111694, 56.0], [159.028503, 60.0], [159.643494, 22.0], [161.023102, 93.0], [161.044296, 182.0], [163.496597, 25.0], [164.758408, 23.0], [169.013306, 34.0], [179.033401, 36.0], [181.771301, 33.0], [197.045105, 29.0], [197.115295, 26.0], [215.127396, 27.0], [224.001297, 21.0], [230.073303, 35.0], [279.101288, 33.0], [300.533905, 31.0], [331.17569, 358.0], [377.160004, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 560.1946 Da; putative annotation: N/A; putative formula: C27H44O2S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331851", "EXTRACTSCAN": "10312", "SCANS": "10312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9610000000-edc022b68439d34a426c"}, "peaks": [[57.437099, 66.0], [59.012402, 542.0], [59.222698, 56.0], [61.9487, 70.0], [65.491699, 70.0], [65.699203, 61.0], [67.731796, 65.0], [71.012497, 535.0], [73.028, 90.0], [79.909599, 66.0], [85.027802, 81.0], [87.007004, 121.0], [88.986603, 375.0], [89.023003, 999.0], [90.508598, 65.0], [91.800903, 414.0], [99.0075, 77.0], [101.022903, 713.0], [113.023003, 555.0], [119.033401, 373.0], [121.546402, 81.0], [121.710602, 73.0], [121.864899, 79.0], [125.023598, 166.0], [131.033707, 74.0], [143.0336, 164.0], [147.377197, 80.0], [152.316895, 67.0], [161.044495, 98.0], [179.054993, 360.0], [212.544998, 63.0], [219.284393, 61.0], [221.066101, 423.0], [229.746307, 74.0], [230.085907, 75.0], [301.502808, 85.0], [362.982208, 83.0], [383.117401, 98.0], [408.5289, 80.0], [413.9198, 85.0], [669.951172, 97.0], [736.837585, 119.0], [736.961426, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 167.9992 Da; putative annotation: N/A; putative formula: C6H4N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:13552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331852", "EXTRACTSCAN": "10313", "SCANS": "10313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3509000000-8af8d3e3cd444593ada6"}, "peaks": [[69.450203, 52.0], [71.012703, 77.0], [86.183502, 70.0], [89.022903, 152.0], [92.2192, 402.0], [101.023201, 87.0], [119.0336, 135.0], [132.3181, 63.0], [139.000198, 479.0], [173.404602, 61.0], [179.054199, 232.0], [181.009293, 74.0], [324.695892, 66.0], [326.875397, 64.0], [340.0224, 65.0], [341.105713, 999.0], [363.088013, 535.0], [463.10849, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 177.9794 Da; putative annotation: N/A; putative formula: C2H2N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331853", "EXTRACTSCAN": "10314", "SCANS": "10314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2920000000-e8efb93300f03e28358b"}, "peaks": [[69.034203, 94.0], [69.258499, 20.0], [69.746399, 17.0], [71.049896, 160.0], [78.607597, 16.0], [80.405701, 15.0], [80.596001, 15.0], [82.367401, 16.0], [89.232101, 17.0], [92.928902, 21.0], [111.000702, 86.0], [121.029404, 93.0], [126.9832, 17.0], [134.037292, 47.0], [143.104706, 17.0], [147.008408, 25.0], [148.919006, 28.0], [149.097198, 62.0], [154.990494, 999.0], [157.326996, 15.0], [164.335007, 16.0], [177.091904, 87.0], [180.039001, 17.0], [194.982697, 93.0], [212.652802, 28.0], [212.916306, 30.0], [221.081696, 306.0], [238.972794, 19.0], [251.045105, 58.0], [260.280212, 17.0], [309.977692, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_1_2:scan:1938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331854", "EXTRACTSCAN": "10315", "SCANS": "10315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02cv-0526294000-eee45f21f13c8615fc67"}, "peaks": [[59.012699, 11.0], [71.012901, 16.0], [73.029701, 10.0], [89.0243, 21.0], [97.0308, 27.0], [101.023102, 46.0], [113.023804, 22.0], [119.034103, 19.0], [141.014008, 10.0], [143.034805, 81.0], [161.045593, 762.0], [179.056396, 312.0], [221.0681, 153.0], [263.077698, 86.0], [281.086609, 238.0], [323.117401, 11.0], [341.108307, 557.0], [383.120209, 769.0], [425.132996, 335.0], [425.161011, 24.0], [443.138214, 204.0], [443.156586, 25.0], [503.160797, 365.0], [545.172119, 999.0], [587.128906, 21.0], [587.182617, 501.0], [605.098816, 32.0], [605.192017, 101.0], [665.128113, 57.0], [665.214783, 699.0], [725.552612, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 180.0425 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097077_n:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331855", "EXTRACTSCAN": "10316", "SCANS": "10316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1901100000-0653470b81aec7c50db6"}, "peaks": [[50.209499, 50.0], [54.229801, 47.0], [56.565601, 51.0], [59.012199, 103.0], [60.015301, 55.0], [61.928699, 60.0], [64.451797, 57.0], [65.285599, 55.0], [71.012299, 107.0], [108.019997, 204.0], [109.027901, 279.0], [133.285095, 65.0], [145.085693, 186.0], [152.010101, 999.0], [153.018097, 406.0], [153.054001, 190.0], [167.033707, 83.0], [183.029099, 345.0], [195.065598, 146.0], [197.045303, 228.0], [225.077103, 73.0], [247.334595, 72.0], [260.988708, 62.0], [265.772888, 69.0], [288.068604, 67.0], [315.071106, 70.0], [327.07309, 95.0], [332.157501, 152.0], [341.087097, 92.0], [344.438293, 67.0], [495.116394, 472.0], [495.216187, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 291.0962 Da; putative annotation: N-Acetylneuraminic acid; putative formula: C11H17NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331856", "EXTRACTSCAN": "10317", "SCANS": "10317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-4911000000-16cdd90cad44a78cc0f5"}, "peaks": [[54.855801, 40.0], [68.090401, 46.0], [72.667999, 46.0], [72.992897, 65.0], [73.029404, 80.0], [87.008797, 999.0], [101.0243, 103.0], [101.368797, 46.0], [105.766502, 47.0], [107.386101, 49.0], [113.024498, 171.0], [119.034897, 119.0], [129.019394, 96.0], [130.924606, 61.0], [131.035004, 397.0], [142.050507, 99.0], [145.4944, 47.0], [157.014297, 154.0], [170.045395, 565.0], [175.024704, 826.0], [226.453796, 55.0], [290.088715, 344.0], [308.098907, 283.0], [396.115204, 291.0], [599.197876, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 176.0693 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A15M_Neg_MS2_rep2:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331857", "EXTRACTSCAN": "10318", "SCANS": "10318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi9-9713000000-df9c9764b5f2288e1690"}, "peaks": [[55.0919, 34.0], [59.013699, 597.0], [65.279297, 44.0], [71.014, 672.0], [72.2733, 39.0], [72.993301, 106.0], [73.029602, 202.0], [75.008904, 50.0], [78.959099, 153.0], [80.964996, 147.0], [83.013802, 109.0], [85.0298, 230.0], [87.008904, 179.0], [89.024696, 550.0], [95.013603, 50.0], [96.959999, 180.0], [96.969398, 110.0], [97.029297, 49.0], [99.008698, 64.0], [101.024399, 789.0], [113.024498, 333.0], [119.034798, 132.0], [125.023903, 47.0], [129.019302, 69.0], [129.055405, 48.0], [131.034897, 80.0], [143.034897, 103.0], [149.045502, 84.0], [149.058701, 45.0], [161.045395, 150.0], [163.061905, 249.0], [171.005402, 39.0], [179.056305, 56.0], [191.056396, 79.0], [192.312195, 41.0], [193.071793, 587.0], [205.014008, 70.0], [211.907898, 37.0], [213.004807, 52.0], [216.100204, 43.0], [216.781097, 36.0], [249.092499, 35.0], [257.036896, 105.0], [279.107208, 57.0], [281.11319, 39.0], [292.994385, 46.0], [325.024597, 77.0], [325.062408, 221.0], [325.112305, 999.0], [325.181, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 370.2014 Da; putative annotation: (3E)-4-(1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-3-en-2-yl .beta.-D-glucopyranoside; putative formula: C19H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331858", "EXTRACTSCAN": "10319", "SCANS": "10319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lya-9821020000-e4033364590cdc680384"}, "peaks": [[56.984798, 177.0], [59.014198, 850.0], [63.3022, 185.0], [71.014198, 676.0], [87.009003, 223.0], [89.024696, 981.0], [101.0252, 999.0], [113.025002, 557.0], [114.859398, 203.0], [119.035599, 460.0], [158.115005, 209.0], [161.046097, 442.0], [194.8517, 191.0], [217.728699, 171.0], [242.295593, 189.0], [244.731506, 166.0], [265.140686, 189.0], [268.100891, 219.0], [387.203796, 419.0], [549.249817, 958.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 268.0944 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:2771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331859", "EXTRACTSCAN": "10320", "SCANS": "10320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-8980100000-91dda5c3f4358f222684"}, "peaks": [[51.323601, 18.0], [53.953499, 22.0], [59.0131, 236.0], [61.1828, 23.0], [71.013298, 289.0], [79.354202, 21.0], [81.034302, 23.0], [83.013298, 37.0], [89.024101, 630.0], [89.240303, 24.0], [92.0653, 31.0], [97.029999, 30.0], [99.008598, 77.0], [101.0243, 126.0], [109.029404, 149.0], [109.261703, 22.0], [113.024399, 50.0], [115.039703, 38.0], [123.045197, 239.0], [125.0243, 258.0], [127.661201, 23.0], [131.034698, 139.0], [149.045593, 272.0], [161.045303, 26.0], [191.055603, 121.0], [204.877899, 25.0], [223.799103, 27.0], [233.066803, 236.0], [262.68689, 27.0], [293.087891, 999.0], [293.120697, 51.0], [311.098206, 34.0], [379.321899, 27.0], [417.140411, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 197.9056 Da; putative annotation: N/A; putative formula: C2H2N2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.951000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2038_neg:scan:5074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331860", "EXTRACTSCAN": "10321", "SCANS": "10321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5902000000-74e4d3084cf2ffe37b42"}, "peaks": [[57.0341, 16.0], [59.013302, 241.0], [71.013496, 729.0], [72.992798, 23.0], [73.017899, 20.0], [73.029198, 267.0], [80.964996, 37.0], [83.013603, 54.0], [85.029297, 248.0], [87.008598, 62.0], [89.0243, 83.0], [95.013802, 24.0], [96.960098, 29.0], [97.029404, 38.0], [99.008698, 120.0], [99.045097, 17.0], [101.0243, 648.0], [103.028503, 21.0], [113.024399, 516.0], [115.028801, 21.0], [120.9011, 73.0], [122.898201, 380.0], [125.024399, 27.0], [129.019699, 21.0], [143.034805, 95.0], [149.060699, 139.0], [159.029694, 165.0], [161.045502, 999.0], [162.048904, 24.0], [163.049805, 98.0], [189.040298, 189.0], [191.044601, 27.0], [208.478195, 17.0], [227.013702, 17.0], [227.143906, 20.0], [271.133606, 54.0], [271.170197, 32.0], [287.128204, 47.0], [297.113708, 25.0], [297.149292, 45.0], [301.535309, 23.0], [312.945709, 184.0], [315.089508, 29.0], [315.12381, 87.0], [315.159302, 88.0], [341.103485, 17.0], [359.079315, 101.0], [359.115387, 213.0], [359.150513, 123.0], [359.208405, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 14.0731 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_A15M_Neg_MS2_rep2:scan:2835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331861", "EXTRACTSCAN": "10322", "SCANS": "10322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w7i-0920000000-113a2480e816ab53e88c"}, "peaks": [[151.114594, 999.0], [179.149002, 999.0], [181.155701, 703.0], [194.312897, 296.0], [211.070602, 444.0], [214.059692, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.3567 Da; putative annotation: N/A; putative formula: C28H54O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_19RF11832_NEG:scan:1890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331862", "EXTRACTSCAN": "10323", "SCANS": "10323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6900015000-4142622157e7c47ca457"}, "peaks": [[59.012501, 272.0], [65.084602, 46.0], [71.012497, 244.0], [79.505798, 45.0], [81.950798, 41.0], [85.028, 47.0], [85.064903, 40.0], [88.213097, 43.0], [89.023102, 520.0], [101.023003, 382.0], [112.984398, 61.0], [113.023102, 252.0], [119.033798, 161.0], [125.023003, 71.0], [131.033493, 76.0], [141.312103, 44.0], [143.033707, 61.0], [161.044495, 163.0], [175.899307, 45.0], [179.055405, 338.0], [183.939301, 43.0], [221.065506, 124.0], [266.234192, 47.0], [545.294006, 51.0], [597.318726, 202.0], [619.405823, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 600.331 Da; putative annotation: N/A; putative formula: C45H45O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_20RF13453_NEG:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331863", "EXTRACTSCAN": "10324", "SCANS": "10324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-3931000000-c1484c221adc7dc56f41"}, "peaks": [[59.012501, 278.0], [68.215897, 118.0], [71.012398, 119.0], [72.991798, 49.0], [73.028099, 90.0], [81.804604, 26.0], [83.012199, 36.0], [85.028, 48.0], [89.023003, 210.0], [99.0075, 43.0], [101.023102, 571.0], [103.038696, 221.0], [113.022797, 41.0], [115.039398, 30.0], [115.188103, 36.0], [119.0336, 197.0], [127.038902, 39.0], [131.033707, 92.0], [143.033997, 167.0], [145.049805, 76.0], [163.060196, 999.0], [174.112198, 28.0], [185.039307, 27.0], [205.070694, 405.0], [230.870407, 27.0], [247.082306, 446.0], [269.693512, 28.0], [307.10321, 127.0], [325.113892, 359.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 66.0705 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:5742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331864", "EXTRACTSCAN": "10325", "SCANS": "10325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-0910000000-dab645dc5aa232528d4a"}, "peaks": [[70.073799, 26.0], [79.956001, 12.0], [80.049301, 23.0], [90.0336, 15.0], [92.0494, 18.0], [105.020401, 11.0], [109.028297, 32.0], [118.028702, 38.0], [120.044197, 22.0], [123.0438, 587.0], [123.0532, 13.0], [134.023193, 20.0], [137.022995, 46.0], [138.031204, 14.0], [149.010605, 44.0], [150.031006, 24.0], [151.026398, 17.0], [151.038895, 525.0], [151.051498, 13.0], [152.046707, 145.0], [162.019302, 15.0], [163.026199, 65.0], [164.034195, 999.0], [176.034607, 16.0], [191.056793, 11.0], [206.081604, 154.0], [220.097504, 63.0], [235.097, 13.0], [235.120499, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 384.1279 Da; putative annotation: N/A; putative formula: C25H21O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331865", "EXTRACTSCAN": "10326", "SCANS": "10326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-6879100000-507c5d69135bb156bed5"}, "peaks": [[59.012901, 214.0], [71.012802, 422.0], [75.466202, 103.0], [85.028702, 111.0], [89.023399, 354.0], [101.024002, 166.0], [113.023697, 415.0], [128.034607, 394.0], [131.034302, 340.0], [198.077301, 142.0], [221.642807, 179.0], [223.082001, 999.0], [284.548798, 121.0], [311.979187, 168.0], [337.114685, 414.0], [355.12619, 893.0], [371.156586, 143.0], [487.164703, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 244.0193 Da; putative annotation: N/A; putative formula: C5H4N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:9207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331866", "EXTRACTSCAN": "10327", "SCANS": "10327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-2913000000-f8256d5177de31d599f2"}, "peaks": [[51.615398, 55.0], [52.834599, 56.0], [54.526798, 61.0], [57.033699, 186.0], [58.461899, 58.0], [59.0131, 87.0], [61.467999, 60.0], [66.990196, 71.0], [70.491699, 70.0], [76.846497, 78.0], [76.878403, 67.0], [83.599899, 77.0], [89.401299, 69.0], [91.914497, 68.0], [107.439003, 73.0], [109.029198, 72.0], [112.985397, 82.0], [121.029297, 194.0], [123.008598, 140.0], [125.024101, 553.0], [148.807098, 69.0], [149.060394, 165.0], [150.032593, 74.0], [150.904205, 78.0], [165.055405, 710.0], [169.014008, 999.0], [179.071106, 735.0], [180.412201, 82.0], [183.029404, 112.0], [197.616196, 78.0], [201.055801, 386.0], [218.058594, 98.0], [275.019287, 183.0], [299.991486, 134.0], [300.999207, 408.0], [329.139709, 861.0], [330.142792, 105.0], [335.170197, 83.0], [362.076996, 138.0], [377.100891, 166.0], [378.102509, 89.0], [527.151978, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 162.0532 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331867", "EXTRACTSCAN": "10328", "SCANS": "10328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-7930000000-badeca2f9c5598e6faaf"}, "peaks": [[57.881001, 55.0], [59.0126, 365.0], [66.285103, 69.0], [66.917503, 61.0], [71.012604, 330.0], [72.476601, 57.0], [72.991898, 490.0], [73.028198, 231.0], [75.0075, 72.0], [75.8321, 62.0], [75.937302, 70.0], [79.5625, 64.0], [83.592903, 51.0], [85.028397, 308.0], [86.646301, 60.0], [89.023102, 369.0], [95.012604, 79.0], [97.971397, 62.0], [101.023201, 467.0], [103.002502, 222.0], [113.023201, 975.0], [128.888901, 57.0], [131.033798, 271.0], [133.013107, 73.0], [139.031097, 55.0], [142.187607, 53.0], [161.044601, 69.0], [175.0242, 141.0], [193.034698, 999.0], [193.071396, 99.0], [220.2435, 514.0], [235.045502, 251.0], [277.05661, 269.0], [295.067413, 195.0], [305.011108, 64.0], [355.087891, 185.0], [355.125092, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 412.1223 Da; putative annotation: N/A; putative formula: C18H25N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331868", "EXTRACTSCAN": "10329", "SCANS": "10329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h6r-4920000000-34651de9ed7ca8dd6c46"}, "peaks": [[59.012699, 355.0], [71.012703, 343.0], [73.028397, 321.0], [85.029099, 89.0], [87.007698, 95.0], [89.023499, 440.0], [97.028503, 148.0], [101.023399, 623.0], [103.105301, 84.0], [113.022903, 311.0], [119.033897, 94.0], [125.023598, 100.0], [128.034393, 999.0], [140.584595, 83.0], [143.033798, 242.0], [149.0448, 114.0], [161.044205, 416.0], [179.055801, 158.0], [198.6996, 83.0], [220.914001, 87.0], [221.066101, 255.0], [224.662903, 101.0], [263.07901, 199.0], [282.83139, 90.0], [288.118988, 155.0], [323.096985, 103.0], [425.131287, 169.0], [503.155914, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:1825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331869", "EXTRACTSCAN": "10330", "SCANS": "10330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0290000000-45429be7f29ff6480631"}, "peaks": [[83.013298, 12.0], [95.049698, 12.0], [97.029404, 14.0], [97.065598, 13.0], [105.034302, 19.0], [121.029503, 35.0], [121.066002, 11.0], [123.045303, 17.0], [125.024399, 15.0], [137.061005, 51.0], [139.039597, 27.0], [149.024399, 57.0], [163.040405, 33.0], [165.018494, 15.0], [165.055801, 27.0], [165.091995, 25.0], [165.128403, 50.0], [167.035095, 52.0], [177.020004, 16.0], [177.990402, 30.0], [181.050903, 71.0], [181.123398, 20.0], [190.998199, 11.0], [191.035507, 14.0], [191.108002, 16.0], [193.014206, 279.0], [207.009903, 12.0], [207.029999, 445.0], [209.045593, 886.0], [209.078705, 11.0], [209.117996, 58.0], [209.154404, 27.0], [211.025299, 11.0], [221.009506, 30.0], [225.040604, 20.0], [235.024704, 102.0], [253.035507, 999.0], [253.069397, 15.0], [253.076508, 18.0], [253.108597, 98.0], [253.145004, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 546.0875 Da; putative annotation: N/A; putative formula: C25H19N6O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331870", "EXTRACTSCAN": "10331", "SCANS": "10331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-8901000000-a5b1c1dc531b468fded8"}, "peaks": [[53.502602, 97.0], [59.013901, 851.0], [70.356102, 108.0], [71.013901, 875.0], [73.029602, 151.0], [78.959297, 594.0], [81.093498, 109.0], [85.029602, 253.0], [89.024498, 380.0], [97.029602, 153.0], [101.0243, 707.0], [113.024498, 285.0], [119.035301, 249.0], [125.024803, 146.0], [143.034805, 152.0], [156.945694, 414.0], [161.045395, 477.0], [174.951202, 338.0], [179.050507, 999.0], [221.046295, 404.0], [341.062714, 168.0], [372.845093, 127.0], [383.066498, 492.0], [513.616821, 117.0], [545.089722, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 238.1571 Da; putative annotation: N/A; putative formula: C14H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S3:scan:3415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331871", "EXTRACTSCAN": "10332", "SCANS": "10332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6400900000-c0b09b08a08d0c69b907"}, "peaks": [[53.467499, 21.0], [57.271301, 22.0], [59.012299, 404.0], [69.148003, 101.0], [71.012299, 394.0], [73.028, 46.0], [80.7593, 23.0], [83.012398, 43.0], [85.028, 116.0], [89.023003, 149.0], [99.007698, 27.0], [101.022903, 316.0], [113.023102, 149.0], [119.033798, 48.0], [146.7332, 23.0], [161.044296, 288.0], [179.054596, 37.0], [191.056, 32.0], [209.081802, 40.0], [248.995895, 25.0], [255.194199, 33.0], [371.137787, 30.0], [371.208099, 130.0], [417.213013, 999.0], [417.252594, 771.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 352.1884 Da; putative annotation: N/A; putative formula: C19H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:1673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331872", "EXTRACTSCAN": "10333", "SCANS": "10333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-1960000000-ab8cf6a25dd444084eab"}, "peaks": [[59.013199, 143.0], [61.9879, 13.0], [64.2966, 11.0], [68.994797, 26.0], [71.0131, 92.0], [73.029099, 23.0], [75.008301, 17.0], [83.013397, 15.0], [85.028801, 49.0], [89.024101, 56.0], [91.923897, 14.0], [99.008301, 15.0], [101.0243, 41.0], [111.009399, 22.0], [112.985703, 90.0], [113.024498, 23.0], [118.911697, 11.0], [121.029198, 145.0], [123.009499, 44.0], [131.920197, 11.0], [137.024597, 166.0], [137.096802, 78.0], [138.033005, 46.0], [139.004196, 47.0], [141.020294, 12.0], [153.017899, 20.0], [153.055695, 304.0], [155.035995, 23.0], [166.998596, 23.0], [181.014404, 129.0], [182.022903, 159.0], [183.031494, 118.0], [185.082504, 13.0], [196.038895, 92.0], [197.046707, 993.0], [197.065308, 18.0], [204.044098, 21.0], [211.062103, 129.0], [224.033096, 52.0], [225.041702, 82.0], [239.055206, 999.0], [269.065186, 188.0], [285.063293, 24.0], [299.076385, 401.0], [341.087189, 13.0], [359.098694, 16.0], [549.235901, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 160.0357 Da; putative annotation: N/A; putative formula: C3N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:8520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331873", "EXTRACTSCAN": "10334", "SCANS": "10334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007o-9634100000-083560cc76edefd3995e"}, "peaks": [[52.016602, 90.0], [53.231701, 87.0], [59.0131, 172.0], [59.952702, 105.0], [62.3615, 94.0], [62.514099, 103.0], [64.025703, 94.0], [64.183403, 100.0], [68.071602, 95.0], [69.533501, 104.0], [73.558701, 94.0], [80.230301, 99.0], [83.049698, 999.0], [89.024002, 220.0], [91.911903, 172.0], [91.914398, 466.0], [99.044502, 103.0], [103.562202, 99.0], [109.029503, 185.0], [109.292702, 113.0], [110.8909, 113.0], [112.985497, 123.0], [121.029297, 804.0], [146.591797, 102.0], [147.045303, 147.0], [148.0271, 107.0], [149.060699, 187.0], [161.024399, 238.0], [181.924393, 119.0], [201.056198, 127.0], [204.673294, 143.0], [205.087296, 473.0], [219.102905, 411.0], [244.972198, 121.0], [261.154297, 121.0], [312.131714, 139.0], [329.949097, 126.0], [341.139191, 997.0], [365.931488, 121.0], [371.113312, 129.0], [411.378387, 121.0], [423.838013, 135.0], [482.835602, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 828.2731 Da; putative annotation: N/A; putative formula: C35H48N4O17S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331874", "EXTRACTSCAN": "10335", "SCANS": "10335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h70-4911000000-3ccbcb2f0f59bce570bd"}, "peaks": [[71.008499, 21.0], [71.012398, 456.0], [72.991501, 24.0], [73.028099, 86.0], [81.033096, 15.0], [83.012398, 31.0], [85.028099, 135.0], [87.0075, 59.0], [89.014801, 15.0], [89.023003, 999.0], [95.012604, 58.0], [97.027901, 48.0], [99.007301, 37.0], [101.023003, 669.0], [102.0261, 20.0], [102.268097, 15.0], [102.275002, 14.0], [113.0149, 19.0], [113.023003, 672.0], [113.031097, 21.0], [119.033699, 458.0], [125.023102, 323.0], [131.033707, 89.0], [141.018097, 26.0], [143.033997, 122.0], [149.044403, 42.0], [161.044403, 377.0], [167.033798, 16.0], [179.054993, 802.0], [185.044006, 25.0], [193.886902, 14.0], [203.054199, 20.0], [221.044495, 25.0], [221.066101, 490.0], [229.764801, 15.0], [230.1987, 14.0], [249.061905, 17.0], [263.076813, 78.0], [281.087891, 20.0], [323.0979, 49.0], [341.108398, 73.0], [365.107513, 18.0], [383.119507, 433.0], [384.121887, 26.0], [503.15979, 19.0], [527.161926, 20.0], [545.171509, 194.0], [546.174622, 23.0], [587.932617, 16.0], [707.223083, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 90.0319 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep2:scan:1659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331875", "EXTRACTSCAN": "10336", "SCANS": "10336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9580000000-740eaab8c7b8d7303109"}, "peaks": [[59.013699, 999.0], [71.014, 261.0], [72.993202, 86.0], [73.029503, 116.0], [75.008797, 90.0], [78.959099, 179.0], [80.965202, 173.0], [83.014099, 85.0], [85.029602, 174.0], [87.008904, 108.0], [87.045303, 70.0], [89.024498, 445.0], [95.014099, 73.0], [96.960197, 193.0], [96.969803, 82.0], [97.0298, 82.0], [99.008904, 83.0], [101.024498, 253.0], [113.024498, 416.0], [121.029602, 107.0], [125.873497, 84.0], [126.905296, 220.0], [129.019699, 77.0], [157.050995, 74.0], [157.863693, 81.0], [161.045898, 80.0], [165.019501, 125.0], [165.055801, 105.0], [165.067398, 74.0], [193.037094, 107.0], [193.071701, 136.0], [207.087601, 253.0], [209.093704, 158.0], [215.887207, 117.0], [216.509903, 111.0], [216.887405, 89.0], [217.8508, 66.0], [217.866592, 300.0], [217.884201, 312.0], [218.874405, 91.0], [220.853806, 70.0], [220.871399, 76.0], [235.064301, 84.0], [252.936905, 122.0], [253.001205, 136.0], [253.034805, 147.0], [253.050201, 179.0], [253.083298, 297.0], [253.093796, 328.0], [253.119705, 144.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 363.2252 Da; putative annotation: N/A; putative formula: C17H33NO7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331876", "EXTRACTSCAN": "10337", "SCANS": "10337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3r-9601400000-7e7ad9082849d1590c42"}, "peaks": [[53.473202, 12.0], [53.476002, 47.0], [55.0182, 55.0], [57.033798, 29.0], [59.0131, 448.0], [59.015499, 10.0], [71.0131, 537.0], [72.992401, 17.0], [73.028801, 199.0], [83.013199, 90.0], [85.023697, 11.0], [85.0289, 263.0], [87.008202, 25.0], [89.024002, 140.0], [95.013603, 26.0], [97.029099, 23.0], [99.0084, 80.0], [101.018997, 12.0], [101.024002, 668.0], [113.0242, 265.0], [113.0317, 16.0], [119.0345, 42.0], [125.0243, 27.0], [131.035202, 13.0], [143.034805, 54.0], [159.029602, 51.0], [161.045303, 336.0], [179.056198, 22.0], [221.066101, 15.0], [319.212494, 341.0], [481.265015, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 464.2615 Da; putative annotation: N/A; putative formula: C35H32N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331877", "EXTRACTSCAN": "10338", "SCANS": "10338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pic-9400101000-6337abbd0cec0c2e23ea"}, "peaks": [[52.4981, 14.0], [53.473701, 14.0], [53.4758, 15.0], [54.736, 17.0], [55.018002, 53.0], [57.033699, 58.0], [59.0098, 35.0], [59.012901, 999.0], [69.033897, 30.0], [71.0131, 613.0], [71.016899, 35.0], [71.482597, 31.0], [71.683403, 15.0], [72.992401, 45.0], [73.028702, 117.0], [81.563599, 16.0], [83.013397, 76.0], [84.021301, 21.0], [85.0289, 223.0], [87.0084, 50.0], [88.404198, 15.0], [89.023903, 450.0], [89.029099, 22.0], [95.013603, 41.0], [96.262703, 18.0], [97.029404, 58.0], [99.008202, 44.0], [101.017303, 21.0], [101.024101, 571.0], [101.391502, 15.0], [104.275803, 16.0], [113.0243, 296.0], [119.034798, 238.0], [125.0243, 84.0], [127.040802, 17.0], [130.262299, 18.0], [131.034897, 31.0], [143.034698, 126.0], [161.045593, 127.0], [179.056, 136.0], [221.066696, 171.0], [245.0681, 47.0], [263.076202, 90.0], [305.089905, 20.0], [319.213287, 80.0], [323.099304, 24.0], [344.974915, 21.0], [481.265289, 447.0], [643.317871, 670.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 18.0464 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:30:scan:2604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331878", "EXTRACTSCAN": "10339", "SCANS": "10339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-103cf1b48ea90cc0844f"}, "peaks": [[81.021004, 81.0], [82.0653, 16.0], [101.060204, 20.0], [109.016197, 54.0], [122.096703, 202.0], [138.091599, 61.0], [140.071198, 18.0], [140.9599, 18.0], [156.138702, 144.0], [156.954803, 27.0], [166.0867, 999.0], [184.096497, 22.0], [184.133698, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 23.1078 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_34_67_EMR_04_3_MX_Ascentis_neg-EMR_04_3_MX:scan:452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331879", "EXTRACTSCAN": "10340", "SCANS": "10340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0409000000-57f6fab47e023f766ce0"}, "peaks": [[110.073097, 272.0], [183.013, 328.0], [184.020096, 141.0], [325.185303, 999.0], [348.220215, 129.0], [348.299896, 388.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 309.1211 Da; putative annotation: N/A; putative formula: C15H19NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_E11:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331880", "EXTRACTSCAN": "10341", "SCANS": "10341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-f68f00c76fb6603780f1"}, "peaks": [[54.333302, 101.0], [57.158298, 111.0], [59.0131, 271.0], [71.013199, 411.0], [71.420197, 116.0], [88.6073, 116.0], [89.024101, 999.0], [101.024399, 220.0], [113.0242, 131.0], [131.035202, 412.0], [147.391403, 128.0], [149.0457, 395.0], [163.653397, 146.0], [191.0569, 412.0], [227.923904, 129.0], [304.518188, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 86.0733 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:7443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331881", "EXTRACTSCAN": "10342", "SCANS": "10342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7931000000-e3f556dc582fef03540b"}, "peaks": [[53.933701, 66.0], [54.280701, 75.0], [59.013302, 392.0], [66.487099, 63.0], [69.5914, 75.0], [71.013397, 438.0], [73.028999, 293.0], [73.245399, 75.0], [74.639397, 69.0], [76.768204, 69.0], [83.013397, 262.0], [84.733902, 70.0], [85.029198, 127.0], [85.065697, 904.0], [85.608002, 77.0], [86.068802, 83.0], [89.0242, 255.0], [93.128799, 72.0], [98.8909, 80.0], [101.0243, 866.0], [101.060501, 111.0], [106.721298, 80.0], [109.475098, 75.0], [112.069199, 81.0], [113.024399, 418.0], [113.060898, 272.0], [115.040298, 108.0], [118.097397, 71.0], [119.035103, 93.0], [119.500198, 82.0], [124.035896, 73.0], [125.0243, 176.0], [129.055801, 167.0], [138.988602, 85.0], [157.050705, 146.0], [161.045593, 172.0], [169.014297, 361.0], [179.203506, 77.0], [182.416702, 98.0], [189.076797, 436.0], [191.056396, 133.0], [233.008408, 96.0], [235.118896, 999.0], [236.121994, 167.0], [249.195908, 75.0], [270.079498, 71.0], [275.019012, 175.0], [381.175903, 427.0], [382.180389, 169.0], [388.934113, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 390.1527 Da; putative annotation: N/A; putative formula: C17H26O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E43_NEG:scan:1787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331882", "EXTRACTSCAN": "10343", "SCANS": "10343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9400050000-587ce96c512c1c33a5f4"}, "peaks": [[55.017502, 43.0], [56.577499, 27.0], [57.911201, 57.0], [59.012501, 892.0], [59.912201, 34.0], [67.017502, 28.0], [69.033096, 22.0], [71.008499, 21.0], [71.012497, 847.0], [71.176598, 24.0], [72.991798, 48.0], [73.028198, 357.0], [83.012497, 49.0], [85.028099, 130.0], [87.007401, 39.0], [89.023102, 560.0], [97.028, 32.0], [99.007401, 473.0], [101.016998, 29.0], [101.023102, 342.0], [109.064201, 99.0], [111.007103, 28.0], [113.022903, 91.0], [121.0644, 113.0], [125.023102, 56.0], [131.0336, 114.0], [131.430496, 17.0], [133.064102, 81.0], [149.044205, 396.0], [151.074997, 131.0], [151.574707, 19.0], [161.044495, 21.0], [177.053894, 19.0], [191.055099, 152.0], [197.044296, 35.0], [205.070404, 19.0], [251.074997, 26.0], [313.130188, 89.0], [390.42981, 17.0], [404.466309, 18.0], [445.167786, 77.0], [463.181488, 40.0], [477.157593, 31.0], [489.160889, 121.0], [507.170807, 85.0], [509.187408, 494.0], [521.105713, 27.0], [521.187073, 999.0], [538.792419, 18.0], [539.198486, 560.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 312.1207 Da; putative annotation: N/A; putative formula: C10H25N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:2166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331883", "EXTRACTSCAN": "10344", "SCANS": "10344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9400000000-07de5db6633956d550b1"}, "peaks": [[50.556801, 116.0], [57.147099, 106.0], [59.012402, 626.0], [62.2052, 108.0], [63.8936, 108.0], [69.161903, 999.0], [71.012604, 568.0], [77.810799, 105.0], [80.216003, 120.0], [85.028198, 127.0], [89.022797, 290.0], [96.780899, 281.0], [101.022903, 398.0], [113.022903, 238.0], [115.671898, 108.0], [125.022903, 146.0], [143.0327, 150.0], [161.0448, 197.0], [161.467194, 108.0], [165.943604, 133.0], [179.054504, 289.0], [221.064896, 158.0], [265.190186, 143.0], [323.325592, 123.0], [491.19101, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 328.1519 Da; putative annotation: N/A; putative formula: C16H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331884", "EXTRACTSCAN": "10345", "SCANS": "10345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05rr-9503000000-b7d3e2e420baec4b9ce6"}, "peaks": [[52.883301, 117.0], [59.012501, 929.0], [69.082001, 622.0], [69.086197, 603.0], [71.012398, 555.0], [73.028099, 124.0], [75.008202, 109.0], [85.028, 200.0], [89.023102, 264.0], [96.777702, 318.0], [101.023003, 389.0], [115.575203, 119.0], [125.248001, 134.0], [137.058807, 163.0], [163.059692, 220.0], [163.438995, 123.0], [181.071594, 135.0], [183.101593, 999.0], [197.080505, 143.0], [225.112793, 350.0], [325.113403, 876.0], [343.123993, 538.0], [451.122406, 140.0], [486.299011, 165.0], [509.225403, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 176.0486 Da; putative annotation: N/A; putative formula: C11H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096975_n:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331885", "EXTRACTSCAN": "10346", "SCANS": "10346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-5923000000-3ba4f48ac3fdfd1782e7"}, "peaks": [[59.012501, 521.0], [63.055801, 85.0], [65.634003, 100.0], [71.012398, 338.0], [77.434998, 87.0], [81.995399, 103.0], [85.028397, 132.0], [89.022797, 160.0], [96.018204, 93.0], [101.023003, 217.0], [110.2341, 99.0], [113.023399, 149.0], [121.028397, 172.0], [124.014999, 169.0], [138.031601, 271.0], [139.038895, 999.0], [143.106705, 233.0], [145.085907, 106.0], [165.054901, 216.0], [187.096298, 110.0], [231.781204, 115.0], [240.320099, 104.0], [283.08371, 302.0], [295.08429, 184.0], [343.119293, 550.0], [349.614014, 133.0], [355.119293, 181.0], [378.580109, 118.0], [383.538208, 124.0], [512.176086, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 200.0289 Da; putative annotation: N/A; putative formula: C6H9N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096994_n:scan:116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331886", "EXTRACTSCAN": "10347", "SCANS": "10347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-9812000000-6193886d7ba30424572f"}, "peaks": [[57.974201, 286.0], [59.012402, 346.0], [61.9869, 831.0], [71.012299, 367.0], [73.027901, 266.0], [78.9533, 89.0], [78.957603, 990.0], [82.427696, 75.0], [87.007301, 111.0], [89.023003, 825.0], [92.926498, 461.0], [94.923599, 706.0], [96.958397, 168.0], [96.968102, 306.0], [97.028099, 177.0], [101.023003, 790.0], [108.900497, 177.0], [110.897697, 247.0], [113.023201, 458.0], [119.033401, 194.0], [119.945602, 356.0], [126.903503, 219.0], [133.012802, 178.0], [135.919495, 131.0], [143.0336, 180.0], [146.964905, 188.0], [161.044495, 743.0], [167.020096, 282.0], [170.900101, 70.0], [173.334198, 77.0], [179.055099, 999.0], [195.051193, 83.0], [221.066101, 428.0], [246.767105, 64.0], [281.086487, 86.0], [286.820404, 65.0], [292.832214, 220.0], [310.806213, 70.0], [341.109711, 255.0], [354.79599, 117.0], [366.769989, 65.0], [383.120209, 975.0], [384.122894, 71.0], [385.12561, 168.0], [386.730804, 86.0], [410.758911, 115.0], [425.130493, 75.0], [428.727997, 93.0], [430.723999, 132.0], [541.137512, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 461.3021 Da; putative annotation: N/A; putative formula: C22H44N3O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "640.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:3348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331887", "EXTRACTSCAN": "10348", "SCANS": "10348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nvr-7910000000-4375a390ed92f9a65310"}, "peaks": [[52.7607, 156.0], [56.736599, 144.0], [59.013802, 733.0], [63.881901, 137.0], [70.811203, 149.0], [71.014, 593.0], [73.029602, 253.0], [74.787903, 154.0], [75.760002, 142.0], [81.950203, 154.0], [89.024696, 999.0], [95.944298, 168.0], [100.598297, 174.0], [101.024498, 759.0], [111.3563, 181.0], [113.024696, 660.0], [119.035202, 398.0], [125.478104, 154.0], [140.286804, 147.0], [161.046005, 462.0], [178.716705, 160.0], [179.056503, 904.0], [188.947296, 152.0], [192.810898, 188.0], [199.4776, 168.0], [204.777802, 170.0], [208.725998, 174.0], [215.862396, 160.0], [221.067093, 151.0], [232.223206, 172.0], [304.128906, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 782.255 Da; putative annotation: N/A; putative formula: C47H42O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_GA5_01_8202:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331888", "EXTRACTSCAN": "10349", "SCANS": "10349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900100000-68015a3aa8e2eb1810af"}, "peaks": [[134.036896, 91.0], [137.0242, 18.0], [149.061401, 109.0], [178.026398, 185.0], [179.032806, 16.0], [193.050095, 999.0], [194.054794, 48.0], [355.108002, 14.0], [487.148712, 256.0], [488.150208, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 298.1681 Da; putative annotation: N/A; putative formula: C18H22N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:1636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331889", "EXTRACTSCAN": "10350", "SCANS": "10350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ukl-3910000000-3bb83317a8879548e182"}, "peaks": [[71.012604, 775.0], [72.991997, 41.0], [73.028297, 319.0], [83.012604, 159.0], [85.028297, 347.0], [87.007301, 88.0], [87.0438, 80.0], [89.023102, 538.0], [95.012604, 38.0], [99.007599, 88.0], [101.0233, 891.0], [101.059502, 130.0], [102.026398, 33.0], [108.044197, 380.0], [113.023399, 611.0], [114.026398, 39.0], [119.033997, 291.0], [119.049004, 140.0], [121.028503, 48.0], [125.023201, 118.0], [129.017899, 43.0], [131.0336, 43.0], [134.036407, 243.0], [135.007294, 76.0], [137.023407, 121.0], [143.033401, 46.0], [149.059402, 281.0], [150.054901, 733.0], [151.058304, 33.0], [153.018097, 137.0], [153.127701, 100.0], [161.044907, 262.0], [167.034103, 33.0], [168.005493, 154.0], [178.026596, 357.0], [179.032303, 48.0], [193.049896, 999.0], [194.052994, 140.0], [207.1017, 41.0], [211.134399, 33.0], [218.044296, 32.0], [223.133804, 204.0], [225.113693, 34.0], [239.164093, 181.0], [253.0504, 119.0], [255.066498, 280.0], [256.070099, 33.0], [275.09259, 91.0], [295.097412, 35.0], [327.217499, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 540.1723 Da; putative annotation: N/A; putative formula: C23H34N4O5P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B3:scan:432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331890", "EXTRACTSCAN": "10351", "SCANS": "10351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6904000400-3794feffaa31169516e2"}, "peaks": [[50.056301, 15.0], [57.035, 34.0], [59.014, 123.0], [64.145897, 17.0], [71.014099, 210.0], [72.993301, 30.0], [73.0299, 50.0], [75.009102, 261.0], [75.572701, 16.0], [78.959503, 22.0], [81.186401, 17.0], [81.691803, 44.0], [85.0298, 256.0], [87.009102, 242.0], [89.024498, 29.0], [96.960602, 78.0], [99.009003, 114.0], [100.040497, 17.0], [103.040802, 18.0], [111.0093, 33.0], [113.024803, 432.0], [115.004402, 36.0], [116.961197, 14.0], [125.024696, 24.0], [129.019806, 356.0], [131.035507, 44.0], [141.020203, 47.0], [152.997192, 25.0], [155.034698, 20.0], [155.854797, 16.0], [157.015198, 58.0], [159.030594, 138.0], [169.757599, 15.0], [171.007401, 43.0], [175.025299, 64.0], [177.041107, 92.0], [193.071701, 15.0], [195.033203, 17.0], [195.051804, 674.0], [195.075104, 18.0], [237.061798, 39.0], [265.058899, 32.0], [287.076904, 16.0], [309.084015, 661.0], [335.066193, 33.0], [351.094086, 15.0], [353.07309, 280.0], [557.167603, 32.0], [691.223877, 22.0], [735.224182, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 43.9801 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_lab22_A_NEG_MSMS_rep2:scan:1943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331891", "EXTRACTSCAN": "10352", "SCANS": "10352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-fd90436c5f57faeaf145"}, "peaks": [[92.374901, 18.0], [129.071701, 35.0], [131.087997, 47.0], [155.087708, 69.0], [157.067596, 13.0], [173.098801, 999.0], [216.165604, 11.0], [217.089493, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:10185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331892", "EXTRACTSCAN": "10353", "SCANS": "10353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5932000000-a5092cbe04f37761cd6c"}, "peaks": [[51.3022, 130.0], [53.140099, 125.0], [54.9851, 131.0], [59.012901, 578.0], [59.825298, 133.0], [60.309799, 121.0], [75.008003, 163.0], [83.049599, 980.0], [86.557701, 148.0], [109.029297, 527.0], [121.025803, 143.0], [121.029198, 874.0], [122.032799, 157.0], [123.623901, 161.0], [125.024002, 203.0], [137.024307, 421.0], [147.044907, 305.0], [151.467804, 165.0], [154.611404, 161.0], [161.0242, 228.0], [161.060501, 406.0], [174.955902, 162.0], [176.179306, 159.0], [177.056, 139.0], [183.139206, 305.0], [205.086807, 999.0], [225.1129, 178.0], [227.128693, 168.0], [233.081604, 180.0], [234.085007, 194.0], [326.530487, 160.0], [327.123993, 518.0], [387.144287, 433.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 257.1338 Da; putative annotation: N/A; putative formula: C16H20NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:7952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331893", "EXTRACTSCAN": "10354", "SCANS": "10354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-6890000000-203aaaa55d9363a07f5f"}, "peaks": [[57.0331, 31.0], [59.012402, 163.0], [71.012299, 78.0], [73.028198, 11.0], [74.023201, 196.0], [75.007301, 64.0], [85.027901, 280.0], [87.007401, 28.0], [89.022797, 31.0], [95.012199, 119.0], [99.007004, 100.0], [103.001801, 60.0], [109.027802, 65.0], [113.022697, 804.0], [115.001701, 25.0], [117.017601, 42.0], [124.004997, 10.0], [128.033707, 24.0], [129.0177, 38.0], [136.015198, 12.0], [141.015503, 12.0], [157.011703, 11.0], [175.022995, 239.0], [186.111694, 23.0], [239.069107, 11.0], [241.063202, 15.0], [241.117203, 20.0], [257.0802, 999.0], [268.120789, 14.0], [268.153687, 373.0], [269.158691, 12.0], [350.156586, 142.0], [432.215088, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 46.0143 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtM343L-10092018-2:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331894", "EXTRACTSCAN": "10355", "SCANS": "10355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0497000000-ae4e51c266358b7de5bd"}, "peaks": [[84.929604, 75.0], [102.0056, 75.0], [106.944298, 75.0], [135.974197, 75.0], [137.996506, 75.0], [139.119797, 75.0], [142.974106, 75.0], [155.994995, 75.0], [161.982605, 75.0], [167.138107, 75.0], [168.002396, 75.0], [171.060898, 75.0], [182.863693, 75.0], [187.760101, 75.0], [191.029694, 75.0], [191.312698, 75.0], [210.041397, 75.0], [211.151794, 75.0], [218.089905, 75.0], [222.094101, 75.0], [227.900208, 75.0], [236.076797, 75.0], [236.545502, 75.0], [237.090805, 75.0], [243.020096, 75.0], [244.064407, 75.0], [245.977997, 75.0], [246.082001, 75.0], [248.087997, 75.0], [250.082001, 75.0], [264.096008, 233.0], [266.118713, 150.0], [268.130615, 150.0], [273.023193, 75.0], [277.092194, 75.0], [278.084686, 75.0], [282.101013, 75.0], [294.112091, 75.0], [296.093414, 75.0], [302.811005, 75.0], [312.110413, 999.0], [313.118805, 75.0], [313.321198, 75.0], [314.066315, 75.0], [314.248901, 75.0], [316.653412, 75.0], [318.079315, 75.0], [328.214294, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 146.0598 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331895", "EXTRACTSCAN": "10356", "SCANS": "10356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-7911000000-410da752126127aec700"}, "peaks": [[57.033501, 154.0], [59.012798, 632.0], [71.012802, 399.0], [72.992203, 282.0], [73.028503, 217.0], [75.007797, 211.0], [78.957901, 113.0], [80.964203, 194.0], [83.012802, 193.0], [85.028503, 448.0], [86.023804, 149.0], [87.007797, 355.0], [89.023399, 295.0], [95.012901, 102.0], [96.959198, 268.0], [97.028503, 124.0], [99.007797, 183.0], [100.039398, 999.0], [101.023399, 437.0], [103.002701, 171.0], [103.919296, 113.0], [107.049301, 100.0], [110.023499, 134.0], [111.007797, 167.0], [111.044098, 101.0], [112.039497, 454.0], [113.023499, 574.0], [119.034103, 200.0], [122.060402, 100.0], [124.039597, 132.0], [125.023697, 117.0], [127.039299, 178.0], [129.018494, 180.0], [136.039505, 108.0], [138.055298, 155.0], [142.050201, 133.0], [143.034393, 122.0], [146.9608, 126.0], [154.050293, 120.0], [174.955597, 228.0], [180.066895, 98.0], [202.071701, 216.0], [216.1026, 173.0], [233.092896, 120.0], [260.093109, 101.0], [278.103394, 100.0], [321.109589, 159.0], [365.098907, 379.0], [366.083496, 200.0], [366.143005, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Carboxymethyl)-1-.beta.-D-glucopyranosyl-1H-indole (delta mass: 337.1165 Da; putative annotation: N/A; putative formula: C19H20N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331896", "EXTRACTSCAN": "10357", "SCANS": "10357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-1769000000-2953d472dd6dc4bf76da"}, "peaks": [[83.013496, 44.0], [85.028801, 52.0], [88.686897, 39.0], [97.585701, 42.0], [101.023697, 269.0], [109.877998, 46.0], [112.515099, 46.0], [113.024002, 57.0], [116.1567, 43.0], [118.1894, 39.0], [130.065201, 120.0], [134.940506, 48.0], [173.533798, 263.0], [173.552795, 178.0], [200.070694, 83.0], [207.049896, 268.0], [235.733795, 45.0], [292.117798, 612.0], [336.107391, 999.0], [336.153809, 30.0], [337.109497, 53.0], [383.096588, 218.0], [399.725708, 45.0], [673.223816, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 56.0263 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_17_T10_NEG:scan:3884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331897", "EXTRACTSCAN": "10358", "SCANS": "10358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9210000000-c8abf9f0d66001e51254"}, "peaks": [[55.0182, 99.0], [57.033798, 101.0], [57.034199, 98.0], [59.012402, 224.0], [59.012798, 384.0], [59.013199, 517.0], [59.013699, 430.0], [59.014099, 250.0], [71.012199, 325.0], [71.012703, 661.0], [71.013298, 999.0], [71.013901, 935.0], [71.014397, 583.0], [71.014999, 256.0], [72.991898, 94.0], [72.9925, 136.0], [72.993103, 136.0], [72.993698, 93.0], [73.028, 106.0], [73.028603, 190.0], [73.029198, 236.0], [73.0298, 208.0], [73.030296, 128.0], [85.028297, 95.0], [85.029099, 150.0], [85.0298, 163.0], [85.030502, 122.0], [89.023003, 250.0], [89.023804, 442.0], [89.024597, 547.0], [89.025398, 403.0], [89.026199, 222.0], [99.007896, 112.0], [99.008904, 108.0], [101.0215, 130.0], [101.0224, 351.0], [101.023399, 590.0], [101.024399, 707.0], [101.025299, 523.0], [101.026299, 297.0], [101.027298, 103.0], [113.023804, 101.0], [113.025002, 111.0], [113.0261, 91.0], [135.176895, 93.0], [207.081894, 239.0], [207.084793, 429.0], [207.087601, 550.0], [207.090393, 412.0], [207.093201, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384791-01!7-[4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxychromen-4-one (delta mass: 338.0896 Da; putative annotation: N/A; putative formula: C10H18N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G7_BG7_01_3285:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331898", "EXTRACTSCAN": "10359", "SCANS": "10359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090030000-cfad8e348d9ca1b9521b"}, "peaks": [[94.533302, 13.0], [105.708603, 19.0], [151.004395, 11.0], [152.016998, 10.0], [178.9991, 14.0], [212.045898, 13.0], [227.034103, 140.0], [231.746902, 20.0], [241.049103, 20.0], [255.030396, 335.0], [256.034912, 19.0], [281.3508, 14.0], [283.025909, 199.0], [284.032196, 999.0], [284.806488, 13.0], [285.0383, 201.0], [299.051697, 14.0], [309.035309, 23.0], [326.041412, 26.0], [339.049103, 17.0], [363.110901, 17.0], [428.056213, 18.0], [428.085297, 20.0], [429.076904, 28.0], [556.169189, 11.0], [589.008118, 18.0], [592.054016, 15.0], [593.147278, 576.0], [594.151001, 98.0], [622.130371, 46.0], [622.183472, 20.0], [682.253906, 11.0], [931.184509, 25.0], [931.243286, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 326.1215 Da; putative annotation: N/A; putative formula: C12H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331899", "EXTRACTSCAN": "10360", "SCANS": "10360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9541001000-cab79203fa0e17d52e17"}, "peaks": [[57.3046, 20.0], [57.798199, 22.0], [70.248199, 21.0], [70.654602, 21.0], [71.013397, 21.0], [87.008598, 999.0], [87.014, 45.0], [88.012001, 28.0], [100.040298, 24.0], [105.955002, 23.0], [106.521896, 28.0], [111.0196, 56.0], [113.024399, 32.0], [118.160797, 28.0], [119.035004, 122.0], [120.253403, 24.0], [126.055397, 37.0], [142.051102, 42.0], [161.045593, 30.0], [170.045807, 309.0], [188.465103, 27.0], [231.256104, 24.0], [251.0793, 30.0], [290.088196, 324.0], [291.091095, 77.0], [292.093506, 97.0], [308.0979, 235.0], [481.670593, 29.0], [634.210327, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 493.1216 Da; putative annotation: N/A; putative formula: C22H23NO12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "668.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331900", "EXTRACTSCAN": "10361", "SCANS": "10361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1906000000-01e737d7a35d726e11e3"}, "peaks": [[59.013599, 38.0], [70.743301, 18.0], [71.013702, 33.0], [71.107697, 17.0], [72.552498, 16.0], [72.992996, 34.0], [75.008598, 30.0], [85.029503, 110.0], [89.0242, 38.0], [92.064003, 43.0], [95.013702, 34.0], [96.119202, 20.0], [99.008698, 43.0], [101.024399, 26.0], [103.003403, 56.0], [113.024399, 592.0], [117.019402, 28.0], [125.664902, 20.0], [129.020004, 22.0], [131.034897, 22.0], [138.896393, 21.0], [141.082397, 19.0], [148.040207, 30.0], [167.034805, 666.0], [175.024597, 318.0], [183.465698, 18.0], [188.986801, 32.0], [193.035202, 420.0], [193.051697, 32.0], [217.343307, 19.0], [224.875504, 25.0], [306.108704, 42.0], [324.024414, 304.0], [324.072906, 999.0], [324.116486, 119.0], [340.308289, 21.0], [343.0672, 164.0], [365.050995, 39.0], [380.597107, 21.0], [394.7565, 22.0], [631.64563, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 590.2946 Da; putative annotation: N/A; putative formula: C29H50O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331901", "EXTRACTSCAN": "10362", "SCANS": "10362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9721010100-23d5499d80e842a541ab"}, "peaks": [[53.744801, 194.0], [58.8508, 164.0], [59.012699, 999.0], [59.7887, 165.0], [62.238899, 198.0], [71.012802, 565.0], [77.196297, 212.0], [89.023399, 832.0], [101.0233, 833.0], [109.024803, 161.0], [113.0233, 513.0], [119.033798, 641.0], [136.381195, 199.0], [146.938599, 201.0], [161.044998, 216.0], [168.363907, 182.0], [203.470306, 238.0], [220.942993, 304.0], [221.066299, 294.0], [353.121887, 193.0], [363.589294, 180.0], [479.30899, 205.0], [561.291016, 595.0], [723.342773, 656.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 694.378 Da; putative annotation: N/A; putative formula: C32H58N10O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331902", "EXTRACTSCAN": "10363", "SCANS": "10363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-7911000020-67479112b36204b580bc"}, "peaks": [[63.8102, 58.0], [70.408798, 55.0], [71.012703, 535.0], [73.028397, 199.0], [76.708702, 51.0], [83.012802, 105.0], [85.028297, 186.0], [87.007797, 76.0], [89.023201, 733.0], [90.286499, 54.0], [97.028503, 93.0], [101.0233, 999.0], [103.039001, 58.0], [106.452599, 54.0], [113.023102, 454.0], [113.376503, 57.0], [119.033699, 279.0], [135.028793, 79.0], [143.033905, 182.0], [152.317505, 61.0], [161.044601, 209.0], [163.060303, 78.0], [193.403702, 64.0], [204.000397, 58.0], [205.071106, 93.0], [209.077393, 58.0], [247.080902, 80.0], [303.504608, 299.0], [327.8909, 62.0], [334.664795, 61.0], [501.306, 147.0], [612.347778, 69.0], [663.357117, 129.0], [771.479004, 68.0], [791.870789, 74.0], [809.416626, 725.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 584.2693 Da; putative annotation: N/A; putative formula: C26H40N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331903", "EXTRACTSCAN": "10364", "SCANS": "10364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-1419300000-249e8f94e8b36e02ea43"}, "peaks": [[71.012703, 79.0], [79.641296, 48.0], [89.0233, 145.0], [97.032898, 43.0], [109.541801, 55.0], [113.023499, 113.0], [115.075401, 180.0], [119.033699, 95.0], [136.432693, 50.0], [143.033997, 47.0], [161.044693, 52.0], [179.055405, 103.0], [257.680786, 45.0], [269.032288, 52.0], [271.218903, 46.0], [274.831787, 43.0], [303.494202, 93.0], [303.512512, 83.0], [323.098114, 218.0], [341.108093, 999.0], [357.079407, 50.0], [424.57019, 50.0], [439.181, 399.0], [464.319214, 48.0], [693.080811, 47.0], [764.964905, 49.0], [802.68573, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 646.3143 Da; putative annotation: N/A; putative formula: C38H46O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331904", "EXTRACTSCAN": "10365", "SCANS": "10365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-6921010300-0da393c4e9394aed1eb9"}, "peaks": [[58.5271, 131.0], [59.013, 446.0], [59.841099, 121.0], [62.602501, 133.0], [71.0131, 298.0], [78.901802, 126.0], [89.023697, 483.0], [99.143303, 126.0], [101.023697, 999.0], [113.023804, 372.0], [119.034401, 279.0], [131.034393, 147.0], [143.034698, 242.0], [161.045197, 328.0], [199.551697, 139.0], [205.072296, 148.0], [206.440201, 139.0], [208.802597, 133.0], [230.776093, 120.0], [269.487915, 151.0], [303.513214, 352.0], [309.338593, 192.0], [429.039886, 140.0], [545.4599, 165.0], [560.812378, 155.0], [760.601807, 144.0], [789.397278, 837.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 438.1541 Da; putative annotation: N/A; putative formula: C22H22N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331905", "EXTRACTSCAN": "10366", "SCANS": "10366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0900600000-bd1893ce4c58c338d3a6"}, "peaks": [[93.033096, 18.0], [98.0233, 12.0], [107.048698, 98.0], [111.054901, 16.0], [112.026299, 24.0], [121.028099, 13.0], [127.049896, 65.0], [133.028198, 26.0], [140.021393, 233.0], [155.044998, 749.0], [156.031601, 12.0], [161.0345, 45.0], [169.039505, 18.0], [174.042206, 12.0], [178.086197, 13.0], [192.065704, 46.0], [245.092896, 64.0], [263.104095, 15.0], [275.115112, 32.0], [301.093903, 13.0], [329.089294, 32.0], [437.146606, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 352.2267 Da; putative annotation: N/A; putative formula: C21H28N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Nov_m25:scan:1133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331906", "EXTRACTSCAN": "10367", "SCANS": "10367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-4935000000-c28393372fa622062e75"}, "peaks": [[58.024799, 72.0], [70.117996, 51.0], [74.019699, 191.0], [78.954903, 92.0], [79.953201, 42.0], [80.961403, 40.0], [82.025902, 16.0], [86.0214, 50.0], [87.053802, 31.0], [96.0075, 73.0], [96.968803, 16.0], [97.039803, 16.0], [98.023804, 62.0], [99.055397, 135.0], [102.055199, 15.0], [109.039902, 44.0], [113.034798, 17.0], [124.006401, 42.0], [127.0504, 40.0], [128.0345, 460.0], [129.037903, 17.0], [135.055695, 38.0], [141.065903, 34.0], [143.045303, 494.0], [144.048798, 31.0], [145.061295, 30.0], [146.045197, 74.0], [151.025299, 44.0], [152.995407, 15.0], [153.066498, 19.0], [154.013702, 63.0], [160.006699, 108.0], [166.097794, 14.0], [167.046005, 30.0], [167.082001, 16.0], [171.040695, 43.0], [177.0336, 42.0], [179.0457, 119.0], [193.025208, 17.0], [210.087708, 104.0], [254.0784, 141.0], [268.057312, 19.0], [272.089111, 308.0], [273.092102, 44.0], [288.066101, 79.0], [289.070404, 14.0], [306.076691, 999.0], [307.079712, 155.0], [308.074585, 37.0], [658.304016, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 484.3568 Da; putative annotation: N/A; putative formula: C32H44N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:12494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331907", "EXTRACTSCAN": "10368", "SCANS": "10368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fv-7900120000-f11da30720823374ba3a"}, "peaks": [[50.8951, 41.0], [57.0345, 51.0], [59.013599, 308.0], [61.642101, 38.0], [65.440498, 36.0], [71.013603, 154.0], [75.008598, 308.0], [85.029297, 465.0], [87.0084, 104.0], [89.0242, 90.0], [95.013496, 132.0], [96.960197, 38.0], [99.008698, 186.0], [103.0037, 72.0], [113.016296, 46.0], [113.0242, 999.0], [115.003899, 52.0], [117.019096, 115.0], [119.701302, 36.0], [128.496002, 36.0], [129.018906, 53.0], [149.060806, 578.0], [152.049606, 40.0], [175.024902, 214.0], [178.287598, 113.0], [180.343002, 37.0], [256.654602, 38.0], [383.249115, 44.0], [400.337189, 174.0], [415.359314, 278.0], [591.393188, 700.0], [613.428711, 50.0], [632.047729, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7,8-Dihydroxycoumarin (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:5082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331908", "EXTRACTSCAN": "10369", "SCANS": "10369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-30a1bc2817026dc1ea11"}, "peaks": [[60.701302, 33.0], [67.513901, 37.0], [68.769501, 37.0], [69.292801, 33.0], [70.070602, 36.0], [72.886002, 43.0], [87.256599, 42.0], [87.357597, 34.0], [88.138397, 39.0], [90.7696, 37.0], [91.912903, 128.0], [93.469498, 53.0], [102.054199, 36.0], [105.034599, 70.0], [115.519699, 41.0], [121.029297, 97.0], [133.029099, 77.0], [149.024094, 307.0], [150.027298, 61.0], [151.0401, 153.0], [177.011795, 30.0], [177.018997, 999.0], [178.022598, 112.0], [178.506393, 43.0], [178.998306, 54.0], [188.428207, 38.0], [188.437698, 41.0], [221.009094, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 61.9376 Da; putative annotation: N/A; putative formula: C26H38N8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060149:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331909", "EXTRACTSCAN": "10370", "SCANS": "10370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-bd8c67621c2ab06d5bcb"}, "peaks": [[75.3022, 10.0], [97.039001, 90.0], [98.9645, 42.0], [110.991096, 25.0], [113.101402, 31.0], [117.112099, 33.0], [121.0718, 19.0], [124.1138, 12.0], [129.187698, 13.0], [135.121506, 11.0], [145.097107, 12.0], [149.237701, 10.0], [152.938904, 18.0], [157.240707, 23.0], [167.083496, 15.0], [173.069199, 124.0], [174.102097, 26.0], [175.037506, 999.0], [175.991898, 30.0], [179.1091, 30.0], [181.050797, 24.0], [182.063507, 10.0], [182.995407, 30.0], [184.115097, 22.0], [189.912003, 11.0], [192.270096, 19.0], [193.118301, 53.0], [194.183807, 24.0], [208.854996, 45.0], [210.108093, 66.0], [210.943405, 94.0], [212.165497, 50.0], [213.0522, 36.0], [214.079407, 14.0], [225.154999, 10.0], [227.199005, 17.0], [236.164093, 20.0], [236.979904, 58.0], [238.296005, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169633-02!9-phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:4475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331910", "EXTRACTSCAN": "10371", "SCANS": "10371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0139000000-a3f635bcff30af579e8e"}, "peaks": [[67.017303, 52.0], [68.996498, 12.0], [81.033096, 52.0], [83.012398, 14.0], [109.028198, 16.0], [111.007401, 46.0], [120.937897, 31.0], [122.036003, 16.0], [125.023003, 75.0], [128.354996, 11.0], [153.017807, 22.0], [164.927597, 50.0], [178.997498, 11.0], [231.175095, 32.0], [255.1754, 97.0], [257.155487, 48.0], [281.191101, 16.0], [297.185791, 435.0], [299.16449, 53.0], [325.182007, 13.0], [341.17569, 999.0], [369.170593, 782.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 650.2424 Da; putative annotation: N/A; putative formula: C34H34N8O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331911", "EXTRACTSCAN": "10372", "SCANS": "10372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ira-8921000000-e3aad2e13cf376942745"}, "peaks": [[52.860401, 67.0], [58.487701, 60.0], [59.012199, 356.0], [64.824699, 56.0], [65.267799, 63.0], [71.012299, 729.0], [73.028099, 65.0], [78.970703, 66.0], [83.012398, 111.0], [85.028099, 158.0], [87.0075, 217.0], [89.023003, 758.0], [99.043602, 999.0], [101.023102, 751.0], [105.014297, 70.0], [113.022903, 770.0], [119.033699, 278.0], [119.264503, 65.0], [125.023102, 261.0], [131.033401, 111.0], [143.033798, 362.0], [161.044403, 448.0], [161.872101, 73.0], [174.944107, 71.0], [179.055496, 511.0], [203.055206, 178.0], [209.048203, 72.0], [221.066299, 372.0], [223.531998, 66.0], [263.077087, 89.0], [269.060211, 71.0], [280.556213, 65.0], [287.229187, 68.0], [305.088104, 107.0], [307.023499, 82.0], [323.098389, 160.0], [323.435303, 72.0], [341.107086, 100.0], [381.5177, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nis(monooleoylglycero)phosphate (S,R Isomer) (delta mass: 408.2276 Da; putative annotation: N/A; putative formula: C30H32O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1181.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_B1_NEG:scan:5849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331912", "EXTRACTSCAN": "10373", "SCANS": "10373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000200-94f4595ac09b4a1a73dc"}, "peaks": [[78.959297, 29.0], [85.9487, 17.0], [152.995804, 171.0], [171.006897, 29.0], [227.032898, 11.0], [253.216599, 16.0], [281.248505, 999.0], [297.152802, 24.0], [417.245087, 17.0], [491.278015, 25.0], [509.285095, 18.0], [773.533813, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 235.1575 Da; putative annotation: N/A; putative formula: C14H21NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A1:scan:1005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331913", "EXTRACTSCAN": "10374", "SCANS": "10374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9301000000-c17d4c8863171135e09a"}, "peaks": [[50.7962, 321.0], [52.636799, 271.0], [57.161499, 272.0], [58.039799, 308.0], [59.013199, 791.0], [62.583801, 297.0], [71.013397, 999.0], [73.029198, 352.0], [73.228897, 302.0], [75.125801, 358.0], [85.029198, 699.0], [89.024399, 628.0], [99.044899, 316.0], [101.0243, 829.0], [113.024498, 458.0], [143.034103, 360.0], [161.045807, 658.0], [231.361893, 400.0], [343.320404, 349.0], [371.205505, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 339.9375 Da; putative annotation: N/A; putative formula: C14H4N4O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "512.983000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331914", "EXTRACTSCAN": "10375", "SCANS": "10375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-4951000000-9eecc23efa4b1c8fd54f"}, "peaks": [[58.029499, 28.0], [61.987, 241.0], [71.012299, 54.0], [73.028099, 107.0], [78.283897, 30.0], [84.989197, 31.0], [85.028099, 39.0], [89.023003, 46.0], [92.176399, 45.0], [93.033203, 266.0], [95.411201, 35.0], [99.007301, 126.0], [102.955399, 43.0], [104.952599, 62.0], [105.017899, 64.0], [111.0439, 115.0], [112.984299, 347.0], [129.975296, 39.0], [137.023407, 106.0], [143.033295, 41.0], [146.964096, 42.0], [155.034195, 96.0], [172.939606, 34.0], [173.005203, 41.0], [173.044495, 844.0], [174.001694, 75.0], [174.048492, 41.0], [180.912292, 63.0], [191.054901, 97.0], [239.976807, 41.0], [240.927307, 59.0], [241.014099, 20.0], [241.0327, 999.0], [242.036697, 72.0], [249.908707, 34.0], [299.129913, 34.0], [309.020203, 263.0], [377.008606, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 444.2353 Da; putative annotation: N/A; putative formula: C27H32N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:11261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331915", "EXTRACTSCAN": "10376", "SCANS": "10376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-6910000000-0fc8f1a0238e0480ba41"}, "peaks": [[50.127899, 45.0], [50.709999, 45.0], [50.930901, 45.0], [54.401402, 47.0], [59.013199, 445.0], [61.976501, 57.0], [61.987701, 81.0], [71.013298, 417.0], [84.612297, 51.0], [85.029099, 70.0], [89.024101, 999.0], [91.913498, 125.0], [101.024399, 355.0], [112.985603, 61.0], [113.024597, 272.0], [115.076302, 70.0], [118.761597, 72.0], [118.942703, 65.0], [119.035004, 99.0], [121.568901, 56.0], [125.097198, 62.0], [129.126495, 64.0], [129.243698, 56.0], [131.035202, 372.0], [135.045303, 75.0], [136.9758, 76.0], [149.045593, 435.0], [161.024506, 87.0], [161.046005, 67.0], [166.850693, 62.0], [171.102493, 99.0], [174.956299, 138.0], [179.056503, 71.0], [189.091904, 99.0], [190.132904, 62.0], [191.056, 401.0], [198.776703, 66.0], [205.617706, 74.0], [245.374695, 68.0], [279.55661, 73.0], [282.230194, 76.0], [295.134308, 110.0], [547.274719, 114.0], [567.521729, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methoxybenzoic acid (delta mass: 79.9577 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:2300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331916", "EXTRACTSCAN": "10377", "SCANS": "10377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1910000000-6d92d5dbb83faa3007c2"}, "peaks": [[77.039497, 20.0], [79.055496, 85.0], [79.957703, 23.0], [80.964996, 14.0], [93.032799, 24.0], [95.951797, 27.0], [105.034302, 22.0], [106.041901, 36.0], [107.049896, 519.0], [151.039398, 999.0], [187.005798, 17.0], [230.995895, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 198.0291 Da; putative annotation: N/A; putative formula: C8H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331917", "EXTRACTSCAN": "10378", "SCANS": "10378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5961000000-69b238051ea033c42103"}, "peaks": [[51.8027, 31.0], [59.012501, 227.0], [65.803398, 34.0], [71.012604, 183.0], [73.028, 165.0], [75.039597, 44.0], [76.975304, 40.0], [83.012398, 46.0], [84.043999, 52.0], [84.864998, 32.0], [85.027603, 39.0], [87.007401, 119.0], [89.023102, 267.0], [97.028397, 84.0], [101.023003, 306.0], [108.044197, 92.0], [113.0233, 197.0], [119.033798, 84.0], [124.006798, 53.0], [128.033997, 46.0], [131.033707, 63.0], [143.034195, 113.0], [151.589706, 38.0], [152.034393, 664.0], [154.799393, 35.0], [161.044998, 276.0], [166.034302, 40.0], [179.055801, 224.0], [192.015106, 184.0], [200.342606, 41.0], [202.071503, 999.0], [204.944397, 39.0], [215.103607, 57.0], [220.010696, 50.0], [221.066605, 195.0], [227.957306, 55.0], [230.237305, 42.0], [287.959412, 131.0], [294.43689, 44.0], [302.745697, 39.0], [330.353394, 40.0], [346.105804, 43.0], [377.083893, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3-Cyclobutanedicarboxylic acid, 2,4-bis(4-hydroxyphenyl)-, 1-methyl ester (delta mass: 342.1092 Da; putative annotation: N/A; putative formula: C13H19N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_GA11_01_8208:scan:342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331918", "EXTRACTSCAN": "10379", "SCANS": "10379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0239000000-69a56e8e008e3bc19fd1"}, "peaks": [[93.034599, 33.0], [119.052299, 26.0], [121.027397, 16.0], [139.0009, 18.0], [143.0504, 110.0], [145.027496, 21.0], [177.057007, 28.0], [189.054092, 38.0], [211.0811, 19.0], [221.097397, 17.0], [222.089798, 11.0], [223.065506, 12.0], [235.079102, 28.0], [237.093399, 76.0], [265.086487, 308.0], [309.07431, 80.0], [327.087189, 49.0], [341.103485, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vincosamide (delta mass: 46.0229 Da; putative annotation: N/A; putative formula: C5H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G8_RG8_01_8394:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331919", "EXTRACTSCAN": "10380", "SCANS": "10380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0193200000-8a8a847f47b9c1b16df1"}, "peaks": [[113.025597, 62.0], [169.076904, 37.0], [174.052597, 93.0], [188.071899, 41.0], [237.105301, 101.0], [265.095398, 999.0], [317.124512, 395.0], [335.140991, 41.0], [377.160095, 41.0], [497.200897, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:1847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331920", "EXTRACTSCAN": "10381", "SCANS": "10381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-a23bb63605192cbafed0"}, "peaks": [[59.013, 13.0], [83.013603, 17.0], [93.034401, 16.0], [93.070801, 116.0], [95.049896, 38.0], [96.959801, 12.0], [107.050201, 19.0], [109.065903, 59.0], [119.050301, 19.0], [123.044899, 13.0], [133.029404, 22.0], [135.045197, 66.0], [137.060806, 999.0], [153.055695, 13.0], [181.035599, 16.0], [181.050797, 276.0], [225.040604, 277.0], [225.074707, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 356.1256 Da; putative annotation: N/A; putative formula: C20H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107RM_SKWD-24-1-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run765:scan:1155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331921", "EXTRACTSCAN": "10382", "SCANS": "10382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-092i-5935000000-12f4972c8d1cfbd01f93"}, "peaks": [[51.593498, 21.0], [59.013199, 229.0], [71.013397, 403.0], [72.992599, 36.0], [74.060204, 22.0], [83.100601, 23.0], [85.029602, 39.0], [87.008499, 70.0], [89.0242, 769.0], [101.024498, 232.0], [103.798401, 30.0], [113.024498, 245.0], [119.034897, 335.0], [123.045197, 73.0], [131.035706, 44.0], [133.121399, 23.0], [143.035202, 113.0], [149.045395, 42.0], [160.053101, 346.0], [161.0457, 176.0], [173.061203, 24.0], [175.076706, 80.0], [179.056198, 999.0], [204.043106, 114.0], [217.0513, 53.0], [219.066193, 562.0], [245.082993, 41.0], [281.082397, 43.0], [293.493103, 23.0], [296.105286, 199.0], [311.128815, 626.0], [316.504395, 23.0], [320.027191, 28.0], [355.118713, 948.0], [410.423401, 30.0], [415.1362, 31.0], [535.181213, 36.0], [535.296326, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 690.3229 Da; putative annotation: N/A; putative formula: C35H47N8O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.379000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H2_129_127:scan:1881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331922", "EXTRACTSCAN": "10383", "SCANS": "10383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500200010-6fc0b768861cac8fd8a5"}, "peaks": [[53.4091, 283.0], [54.898102, 248.0], [57.323399, 247.0], [59.013, 999.0], [59.163799, 258.0], [71.0131, 736.0], [74.953796, 283.0], [75.337097, 300.0], [83.0131, 329.0], [89.023804, 782.0], [101.024399, 692.0], [113.024498, 688.0], [143.891205, 365.0], [171.981903, 310.0], [179.056595, 428.0], [262.287415, 354.0], [351.661407, 320.0], [406.278015, 363.0], [443.043701, 347.0], [456.559692, 366.0], [505.273804, 362.0], [638.094421, 363.0], [833.400085, 757.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 598.2825 Da; putative annotation: N/A; putative formula: C31H42N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B12_312:scan:1488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331923", "EXTRACTSCAN": "10384", "SCANS": "10384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9501001200-e3d1e8448ef304f77a90"}, "peaks": [[59.013, 999.0], [70.062103, 97.0], [71.0131, 648.0], [71.399902, 100.0], [73.028603, 115.0], [77.566704, 111.0], [85.028999, 261.0], [89.023804, 562.0], [91.888802, 153.0], [91.8937, 125.0], [100.158997, 118.0], [101.0242, 488.0], [113.0243, 438.0], [119.0345, 176.0], [126.786102, 111.0], [150.837204, 127.0], [161.046005, 149.0], [168.577805, 123.0], [179.056198, 170.0], [221.0672, 169.0], [290.664215, 130.0], [313.3078, 115.0], [354.099792, 122.0], [363.903503, 125.0], [456.457611, 120.0], [598.05249, 133.0], [604.447571, 147.0], [615.284424, 254.0], [773.576416, 148.0], [775.840515, 169.0], [777.336426, 707.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 180.0187 Da; putative annotation: N/A; putative formula: C5H9O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097185_n:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331924", "EXTRACTSCAN": "10385", "SCANS": "10385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074l-5923000000-8d65890fd1e634c25519"}, "peaks": [[55.516201, 100.0], [58.197201, 107.0], [58.605701, 116.0], [59.012199, 268.0], [61.270901, 100.0], [62.974098, 92.0], [69.033203, 130.0], [70.675598, 111.0], [71.012299, 549.0], [73.027702, 156.0], [75.007103, 240.0], [79.678497, 101.0], [80.003403, 96.0], [85.027901, 149.0], [87.007004, 316.0], [89.022797, 475.0], [99.007004, 169.0], [99.054802, 144.0], [101.022903, 553.0], [113.022797, 777.0], [119.033401, 198.0], [123.137703, 110.0], [123.916702, 127.0], [125.0233, 196.0], [126.1045, 109.0], [130.982407, 175.0], [131.034103, 124.0], [131.514801, 118.0], [137.180298, 118.0], [141.017899, 146.0], [143.034103, 278.0], [143.044998, 749.0], [155.033798, 161.0], [158.977493, 185.0], [159.028397, 123.0], [159.978607, 189.0], [161.0448, 495.0], [163.060104, 114.0], [179.055206, 314.0], [217.074203, 145.0], [233.077103, 449.0], [239.603394, 115.0], [245.067093, 456.0], [253.265396, 127.0], [323.1008, 834.0], [357.301514, 117.0], [359.074799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 216.1359 Da; putative annotation: N/A; putative formula: C11H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331925", "EXTRACTSCAN": "10386", "SCANS": "10386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l0-8905000000-355bbeac5b31c069bf68"}, "peaks": [[57.0345, 141.0], [59.013802, 281.0], [68.995697, 99.0], [71.013901, 643.0], [73.029503, 353.0], [74.789703, 60.0], [75.0662, 51.0], [83.013901, 119.0], [85.029602, 309.0], [91.460999, 120.0], [95.013901, 96.0], [101.0243, 499.0], [113.024597, 277.0], [135.652206, 65.0], [142.7966, 65.0], [143.106995, 97.0], [159.030502, 90.0], [161.045807, 984.0], [164.718796, 59.0], [169.124207, 264.0], [297.168488, 68.0], [331.176514, 999.0], [356.377106, 73.0], [377.29129, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 43.9775 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_25_3-neg:scan:18446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331926", "EXTRACTSCAN": "10387", "SCANS": "10387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-6a53927388dd7b256983"}, "peaks": [[59.0075, 93.0], [60.895, 31.0], [83.147003, 257.0], [121.055702, 15.0], [126.989899, 268.0], [140.129593, 15.0], [154.9935, 11.0], [157.158005, 90.0], [158.015305, 162.0], [159.037903, 999.0], [160.863098, 77.0], [161.979797, 413.0], [175.044403, 75.0], [185.035095, 46.0], [186.104599, 18.0], [187.020996, 11.0], [202.010193, 32.0], [203.1362, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 106.0261 Da; putative annotation: N/A; putative formula: C3H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1666_Ld1s_plus_ABX_spleen_P79_20200815034424:scan:53", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331927", "EXTRACTSCAN": "10388", "SCANS": "10388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-9200000000-d56131cd21298b9be566"}, "peaks": [[57.029598, 26.0], [58.0009, 19.0], [59.008701, 729.0], [71.0084, 565.0], [72.988197, 57.0], [75.004204, 476.0], [78.954803, 771.0], [78.959702, 15.0], [85.026199, 72.0], [87.005898, 54.0], [89.021599, 398.0], [96.968697, 999.0], [99.007896, 39.0], [101.023499, 42.0], [110.984299, 117.0], [111.008003, 16.0], [113.023499, 58.0], [129.0186, 99.0], [131.034302, 30.0], [149.044907, 43.0], [158.924805, 39.0], [159.029495, 13.0], [176.935501, 50.0], [177.039597, 72.0], [195.050598, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 294.1038 Da; putative annotation: N/A; putative formula: C14H18N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_GA5_01_8202:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331928", "EXTRACTSCAN": "10389", "SCANS": "10389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900100000-653d5cb3f799390aea85"}, "peaks": [[105.225601, 16.0], [134.0383, 116.0], [137.022202, 10.0], [148.058304, 14.0], [149.058701, 96.0], [178.026199, 217.0], [179.032806, 38.0], [193.050201, 999.0], [206.488998, 11.0], [317.057007, 10.0], [355.104004, 42.0], [420.402405, 13.0], [442.226715, 18.0], [487.144714, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-7-methyl-8-oxo-3-propyl-1H-2-benzopyran-7-yl ester (delta mass: 67.9983 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_RE3_01_8489:scan:482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331929", "EXTRACTSCAN": "10390", "SCANS": "10390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00m0-0941000000-e273dd96f997031947f7"}, "peaks": [[106.041801, 193.0], [135.044006, 344.0], [137.060303, 745.0], [149.0625, 158.0], [175.043396, 251.0], [177.090195, 283.0], [180.043198, 512.0], [181.048599, 787.0], [200.088303, 240.0], [219.104599, 999.0], [220.119598, 129.0], [237.103897, 115.0], [284.988312, 173.0], [305.000305, 308.0], [334.986389, 151.0], [385.025208, 86.0], [401.164001, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Asp (delta mass: 57.9717 Da; putative annotation: N/A; putative formula: H-1N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331930", "EXTRACTSCAN": "10391", "SCANS": "10391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015i-1960000000-d08ae09fa37c94489aa7"}, "peaks": [[89.0243, 143.0], [94.926102, 99.0], [112.033203, 54.0], [115.003098, 325.0], [115.088799, 705.0], [116.072601, 327.0], [119.035103, 55.0], [130.054199, 115.0], [187.111099, 484.0], [213.092804, 221.0], [231.092804, 999.0], [289.095215, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 78.973 Da; putative annotation: N/A; putative formula: HNO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331931", "EXTRACTSCAN": "10392", "SCANS": "10392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0569-5900000000-293b8a6aea927fba7930"}, "peaks": [[58.809898, 42.0], [59.013699, 453.0], [62.7038, 40.0], [65.039902, 49.0], [69.054497, 45.0], [79.957603, 879.0], [93.035202, 217.0], [94.030296, 89.0], [100.178802, 52.0], [107.0513, 66.0], [108.0224, 105.0], [109.030602, 343.0], [109.066803, 68.0], [119.050797, 122.0], [121.030502, 225.0], [135.046494, 104.0], [137.061905, 626.0], [165.043503, 78.0], [180.0672, 55.0], [181.051605, 999.0], [184.458893, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 158.0121 Da; putative annotation: N/A; putative formula: C8H2N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:1295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331932", "EXTRACTSCAN": "10393", "SCANS": "10393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1901000000-74b71da2e6f3b6471e21"}, "peaks": [[51.376701, 23.0], [54.2285, 24.0], [61.456402, 24.0], [65.6371, 27.0], [75.007698, 74.0], [80.459198, 21.0], [82.007004, 26.0], [101.023399, 43.0], [101.253304, 27.0], [103.159302, 29.0], [105.018204, 29.0], [112.998299, 45.0], [122.989601, 27.0], [128.615799, 25.0], [129.018204, 40.0], [135.0289, 354.0], [135.837402, 29.0], [145.013397, 100.0], [147.029099, 41.0], [153.626495, 28.0], [165.039505, 999.0], [167.9879, 27.0], [177.039307, 31.0], [195.050201, 32.0], [217.780396, 77.0], [292.8479, 29.0], [294.713013, 36.0], [296.869507, 30.0], [303.502991, 67.0], [323.061493, 130.0], [323.077087, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100515 Adenosine 5'-monophosphate|AMP|A-5'-P|5'-Adenylic acid|Phosphaden|Adenovite (delta mass: 231.9523 Da; putative annotation: N/A; putative formula: C3H4O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_1:scan:2268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331933", "EXTRACTSCAN": "10394", "SCANS": "10394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9324000000-c766f13b2a0103c71516"}, "peaks": [[50.115002, 13.0], [50.702202, 13.0], [59.013599, 19.0], [59.884499, 11.0], [62.864601, 13.0], [69.784897, 14.0], [78.958603, 999.0], [80.723198, 12.0], [83.915802, 13.0], [84.2229, 12.0], [88.011597, 18.0], [96.969101, 154.0], [101.962097, 14.0], [113.0354, 14.0], [120.969299, 19.0], [134.047104, 247.0], [135.451904, 13.0], [138.979797, 31.0], [147.728394, 15.0], [151.902405, 13.0], [156.990707, 15.0], [158.372803, 14.0], [158.925598, 17.0], [171.445999, 15.0], [174.980301, 21.0], [192.989594, 64.0], [204.942001, 14.0], [211.0009, 236.0], [228.307602, 17.0], [231.8638, 14.0], [256.903687, 32.0], [272.95639, 16.0], [310.867096, 18.0], [328.0448, 30.0], [328.923004, 155.0], [344.031708, 17.0], [346.015808, 23.0], [346.056, 421.0], [367.869995, 14.0], [463.976593, 21.0], [531.119324, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 529.398 Da; putative annotation: N/A; putative formula: C29H55NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "708.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098343_n:scan:2331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331934", "EXTRACTSCAN": "10395", "SCANS": "10395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nni-9713001000-11d24450796dff426d62"}, "peaks": [[51.816299, 205.0], [54.108501, 184.0], [59.012199, 999.0], [59.014702, 180.0], [61.9869, 255.0], [71.012299, 608.0], [89.022903, 941.0], [101.022903, 783.0], [113.023201, 670.0], [119.033997, 539.0], [128.449493, 217.0], [151.357605, 263.0], [179.056107, 249.0], [246.462799, 244.0], [281.218506, 255.0], [300.278503, 250.0], [318.019592, 235.0], [382.33371, 802.0], [482.392303, 359.0], [662.450806, 735.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 236.1764 Da; putative annotation: N/A; putative formula: C15H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:3453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331935", "EXTRACTSCAN": "10396", "SCANS": "10396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9320000000-95f3de8225085e74c7e5"}, "peaks": [[53.9072, 18.0], [55.017502, 28.0], [56.164001, 21.0], [57.033199, 140.0], [59.009701, 36.0], [59.012501, 580.0], [67.017601, 20.0], [68.996498, 37.0], [69.2491, 19.0], [71.012398, 371.0], [72.9916, 157.0], [73.028, 64.0], [75.007401, 201.0], [75.347801, 20.0], [83.012199, 28.0], [84.020302, 27.0], [84.0439, 47.0], [85.028, 978.0], [85.033203, 42.0], [87.007202, 135.0], [89.022903, 150.0], [90.143799, 23.0], [94.978996, 27.0], [95.012299, 261.0], [95.979698, 20.0], [96.958504, 29.0], [98.035896, 61.0], [99.007301, 327.0], [99.043602, 62.0], [101.023201, 38.0], [103.002197, 88.0], [107.261703, 22.0], [113.023003, 720.0], [115.002197, 82.0], [117.018204, 113.0], [117.0252, 24.0], [125.731102, 23.0], [129.018097, 69.0], [130.717194, 23.0], [133.013199, 24.0], [161.994904, 21.0], [162.021896, 60.0], [175.023697, 52.0], [193.035004, 29.0], [235.169907, 999.0], [353.200714, 71.0], [391.235992, 72.0], [393.231415, 64.0], [411.194885, 29.0], [411.242615, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 106.0269 Da; putative annotation: N/A; putative formula: C3H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B3_Apple_Apple1:scan:75", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331936", "EXTRACTSCAN": "10397", "SCANS": "10397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3900000000-d30e5f64ce974035a099"}, "peaks": [[57.033798, 27.0], [59.013199, 61.0], [71.0131, 107.0], [72.992599, 42.0], [75.0084, 74.0], [80.964401, 17.0], [85.0289, 38.0], [89.024002, 39.0], [99.008301, 116.0], [101.0242, 22.0], [105.019501, 999.0], [113.024498, 11.0], [129.019806, 171.0], [147.030594, 17.0], [151.061905, 26.0], [159.029907, 17.0], [177.040298, 275.0], [283.069611, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 383.3621 Da; putative annotation: N/A; putative formula: C21H45N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:22869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331937", "EXTRACTSCAN": "10398", "SCANS": "10398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5920080000-5d65aa2c00b4e7f8079f"}, "peaks": [[59.0177, 282.0], [71.0168, 176.0], [85.0317, 51.0], [89.025002, 999.0], [89.049202, 69.0], [90.0298, 132.0], [90.042397, 40.0], [101.026398, 216.0], [102.029602, 28.0], [107.038002, 43.0], [113.025398, 355.0], [114.040497, 112.0], [119.036301, 624.0], [120.042198, 154.0], [131.039001, 95.0], [143.033707, 108.0], [149.042603, 42.0], [159.037201, 70.0], [161.045303, 255.0], [161.061996, 18.0], [179.056198, 630.0], [180.058594, 112.0], [279.233704, 163.0], [280.233185, 209.0], [281.250885, 117.0], [281.258514, 23.0], [282.255188, 257.0], [298.242188, 36.0], [308.297302, 171.0], [400.860687, 111.0], [507.836914, 31.0], [508.840515, 63.0], [562.375427, 33.0], [562.420898, 493.0], [562.450012, 643.0], [562.491577, 806.0], [562.510376, 560.0], [562.572815, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 312.1044 Da; putative annotation: N/A; putative formula: C15H22O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331938", "EXTRACTSCAN": "10399", "SCANS": "10399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0209000000-f03d15a471d82b95d032"}, "peaks": [[89.0252, 23.0], [101.0252, 16.0], [119.037804, 13.0], [131.033997, 16.0], [143.035004, 24.0], [149.045197, 199.0], [150.050705, 13.0], [161.046204, 141.0], [179.053894, 52.0], [191.055405, 37.0], [221.066803, 52.0], [233.066406, 30.0], [251.080002, 16.0], [281.088287, 12.0], [293.089386, 31.0], [309.121002, 94.0], [310.124298, 62.0], [311.097504, 504.0], [312.109406, 27.0], [341.109985, 999.0], [342.115509, 43.0], [473.158295, 10.0], [503.168701, 18.0], [653.183289, 10.0], [653.20813, 18.0], [653.256104, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Phe (delta mass: 71.9848 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:8035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331939", "EXTRACTSCAN": "10400", "SCANS": "10400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0691000000-9a23adeb9911a64ec493"}, "peaks": [[91.057503, 39.0], [103.055099, 52.0], [112.073303, 15.0], [129.103302, 417.0], [130.088303, 20.0], [139.085999, 57.0], [140.070602, 12.0], [147.046295, 151.0], [151.091705, 25.0], [154.872498, 13.0], [157.097794, 30.0], [164.070496, 132.0], [171.095596, 13.0], [183.060898, 51.0], [190.016907, 14.0], [193.096298, 19.0], [217.0923, 20.0], [219.107803, 46.0], [233.164307, 165.0], [241.139603, 48.0], [243.155106, 27.0], [277.154907, 999.0], [287.129211, 29.0], [287.14679, 15.0], [302.963196, 33.0], [302.972992, 12.0], [305.150085, 132.0], [349.13559, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 158.058 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_16:scan:405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331940", "EXTRACTSCAN": "10401", "SCANS": "10401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9611000000-ce0bbc76828a6e770540"}, "peaks": [[53.893501, 60.0], [54.8508, 55.0], [57.033798, 82.0], [59.012901, 999.0], [60.656601, 57.0], [71.012901, 583.0], [73.028503, 211.0], [74.794601, 62.0], [78.958099, 88.0], [80.964302, 77.0], [81.033401, 70.0], [83.012901, 117.0], [85.028503, 289.0], [87.007896, 141.0], [89.023499, 503.0], [97.028603, 84.0], [101.023201, 412.0], [103.039001, 69.0], [109.028297, 85.0], [110.0606, 60.0], [111.007797, 134.0], [113.023201, 161.0], [113.0597, 384.0], [115.038101, 81.0], [122.059799, 59.0], [127.0392, 79.0], [129.017807, 65.0], [136.039902, 112.0], [157.049805, 287.0], [163.060394, 197.0], [164.069504, 73.0], [189.127502, 84.0], [223.411194, 206.0], [223.433807, 79.0], [248.093201, 54.0], [265.083496, 60.0], [265.117493, 203.0], [271.004486, 57.0], [297.37561, 70.0], [309.109314, 485.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 25.9989 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "136.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082613:GIMap_P1_SI_Aq-Org_Mixed_C5:scan:415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331941", "EXTRACTSCAN": "10402", "SCANS": "10402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9400000000-2b6212e21385d394ca5c"}, "peaks": [[50.9342, 28.0], [53.975498, 25.0], [57.1679, 29.0], [65.014397, 40.0], [66.017601, 45.0], [67.114601, 29.0], [75.008698, 118.0], [76.012199, 57.0], [78.9589, 161.0], [92.025497, 346.0], [92.050697, 49.0], [93.0224, 225.0], [93.028702, 968.0], [93.0345, 58.0], [108.0457, 36.0], [135.894608, 130.0], [136.035095, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chromone-3-carboxylic acid (delta mass: 384.215 Da; putative annotation: N/A; putative formula: C20H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:3122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331942", "EXTRACTSCAN": "10403", "SCANS": "10403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044r-1900020000-a90b2babe46013792338"}, "peaks": [[78.957397, 23.0], [81.033096, 212.0], [83.012398, 45.0], [87.581596, 25.0], [89.745796, 22.0], [91.0177, 29.0], [93.032997, 41.0], [109.028198, 49.0], [111.007301, 31.0], [111.044098, 42.0], [115.046097, 24.0], [117.033501, 416.0], [125.0233, 191.0], [133.028198, 43.0], [135.007095, 61.0], [140.034302, 167.0], [153.0186, 70.0], [161.023407, 999.0], [169.013199, 139.0], [177.055298, 31.0], [180.065704, 117.0], [184.075607, 25.0], [185.688904, 25.0], [189.0186, 603.0], [229.0504, 273.0], [235.583801, 28.0], [268.204315, 26.0], [311.061188, 23.0], [347.139801, 38.0], [365.150696, 50.0], [375.132507, 88.0], [381.142212, 45.0], [485.2547, 161.0], [529.244324, 55.0], [573.233887, 706.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 284.0656 Da; putative annotation: N/A; putative formula: C12H8N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331943", "EXTRACTSCAN": "10404", "SCANS": "10404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu1-6950000000-56aeee1728d30f466a9d"}, "peaks": [[54.5336, 17.0], [59.013199, 999.0], [59.016201, 40.0], [59.017601, 25.0], [71.010597, 16.0], [71.013397, 183.0], [73.028999, 71.0], [78.800499, 17.0], [85.029198, 57.0], [89.0242, 50.0], [101.018097, 27.0], [101.0243, 312.0], [113.024399, 56.0], [113.395699, 23.0], [131.035202, 47.0], [145.242493, 17.0], [150.635101, 22.0], [153.0168, 28.0], [161.045395, 24.0], [163.047302, 36.0], [163.061203, 869.0], [178.933899, 19.0], [181.055603, 24.0], [181.071701, 615.0], [195.004898, 42.0], [203.053497, 145.0], [223.060898, 18.0], [223.082199, 393.0], [245.041794, 689.0], [245.063004, 27.0], [263.074005, 104.0], [265.094513, 34.0], [307.312195, 21.0], [351.875397, 20.0], [385.756592, 23.0], [407.114685, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 72.0207 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331944", "EXTRACTSCAN": "10405", "SCANS": "10405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9150000000-89abafc8940ce3311406"}, "peaks": [[59.012501, 755.0], [70.9104, 191.0], [71.012398, 358.0], [78.957703, 222.0], [80.963799, 183.0], [89.022903, 449.0], [101.023003, 121.0], [119.032799, 114.0], [120.824699, 116.0], [187.574493, 99.0], [224.926102, 108.0], [251.022202, 201.0], [251.076904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 129.0431 Da; putative annotation: L-(+)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:3744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331945", "EXTRACTSCAN": "10406", "SCANS": "10406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0983000000-743bdbfe33c7f1b31d9c"}, "peaks": [[82.0298, 16.0], [92.0634, 11.0], [127.051498, 11.0], [128.035294, 915.0], [128.043106, 16.0], [128.045105, 22.0], [130.087204, 69.0], [145.061707, 24.0], [146.0457, 39.0], [180.102493, 15.0], [197.129303, 130.0], [213.087997, 11.0], [223.108398, 12.0], [238.085007, 12.0], [239.067093, 81.0], [241.1194, 999.0], [257.078308, 43.0], [259.13031, 13.0], [282.183289, 12.0], [303.610901, 11.0], [308.161804, 39.0], [326.173401, 16.0], [352.150787, 35.0], [370.161896, 63.0], [388.172913, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 386.1582 Da; putative annotation: 1-O-((2E,4E)-9-Carboxy-8-hydroxy-2,7-dimethylnona-2,4-dienoyl)-.beta.-D-glucopyranose; putative formula: C18H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:2214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331946", "EXTRACTSCAN": "10407", "SCANS": "10407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kms-9400000000-42e1c76ff7905004d823"}, "peaks": [[55.017601, 72.0], [55.407299, 30.0], [57.033298, 35.0], [58.004501, 46.0], [59.0126, 955.0], [69.033203, 43.0], [69.771004, 111.0], [71.012604, 999.0], [72.991798, 122.0], [73.028198, 304.0], [83.012398, 83.0], [85.028297, 173.0], [87.0075, 156.0], [89.023201, 708.0], [93.033096, 50.0], [96.777, 33.0], [97.027901, 67.0], [99.007599, 346.0], [99.790901, 30.0], [101.023201, 405.0], [109.064697, 80.0], [109.262901, 30.0], [113.023201, 189.0], [119.033897, 37.0], [121.064499, 53.0], [123.043701, 62.0], [125.022797, 99.0], [125.059196, 41.0], [131.033707, 188.0], [133.064301, 99.0], [149.044296, 373.0], [151.075394, 97.0], [159.044006, 36.0], [165.090805, 49.0], [169.086304, 38.0], [177.054504, 84.0], [191.055496, 178.0], [205.070999, 115.0], [209.081696, 51.0], [233.066605, 47.0], [251.076401, 33.0], [307.5914, 32.0], [313.128693, 37.0], [368.799713, 30.0], [371.134094, 162.0], [404.830109, 31.0], [427.161194, 62.0], [459.189606, 32.0], [471.147614, 67.0], [503.177185, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3,5-dihydroxybenzoate (delta mass: 80.0374 Da; putative annotation: N/A; putative formula: C4H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331947", "EXTRACTSCAN": "10408", "SCANS": "10408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0940000000-3a5ad17d92035caef134"}, "peaks": [[59.013302, 12.0], [79.957298, 45.0], [96.959999, 53.0], [109.017097, 16.0], [109.029404, 17.0], [113.035599, 23.0], [126.043404, 62.0], [135.045105, 14.0], [137.060806, 49.0], [148.076797, 16.0], [152.011398, 45.0], [153.019302, 33.0], [175.087601, 30.0], [181.050598, 999.0], [200.071899, 27.0], [217.017395, 23.0], [217.098099, 42.0], [243.123001, 11.0], [244.061203, 14.0], [261.007385, 559.0], [261.087494, 16.0], [261.130005, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 212.141 Da; putative annotation: N/A; putative formula: C12H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331948", "EXTRACTSCAN": "10409", "SCANS": "10409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-5910400000-10388f50d204cfe63918"}, "peaks": [[57.034199, 15.0], [59.013599, 106.0], [69.034203, 10.0], [71.013702, 130.0], [72.989304, 11.0], [72.992996, 149.0], [73.029099, 30.0], [75.0047, 15.0], [75.008598, 189.0], [83.013496, 15.0], [85.029503, 173.0], [87.008698, 84.0], [89.024399, 117.0], [92.065002, 18.0], [95.013496, 29.0], [99.008698, 56.0], [101.0243, 62.0], [103.003601, 119.0], [112.016098, 10.0], [113.024399, 564.0], [113.0326, 16.0], [115.003502, 25.0], [116.011398, 16.0], [117.019096, 33.0], [129.019302, 46.0], [129.092102, 82.0], [131.035004, 57.0], [133.014603, 46.0], [145.061707, 12.0], [149.133408, 39.0], [157.014297, 48.0], [163.024796, 12.0], [167.143494, 28.0], [175.024704, 142.0], [193.017593, 12.0], [193.035294, 474.0], [229.050705, 38.0], [229.087402, 41.0], [229.144302, 79.0], [269.151794, 107.0], [279.870087, 10.0], [337.138214, 13.0], [361.187103, 98.0], [387.165588, 49.0], [405.175903, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 238.1568 Da; putative annotation: N/A; putative formula: C14H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331949", "EXTRACTSCAN": "10410", "SCANS": "10410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-5920500000-02e135a9f0337262b969"}, "peaks": [[56.571899, 12.0], [56.9384, 14.0], [57.891899, 12.0], [59.013599, 125.0], [71.013802, 117.0], [72.844597, 14.0], [72.992996, 132.0], [73.029297, 35.0], [75.008598, 170.0], [83.013901, 14.0], [83.549301, 12.0], [85.029503, 177.0], [87.008499, 76.0], [89.0243, 90.0], [92.063698, 14.0], [95.013702, 50.0], [99.008797, 55.0], [101.024399, 34.0], [103.003799, 111.0], [107.257599, 15.0], [112.195503, 13.0], [113.024498, 721.0], [113.0326, 33.0], [115.003502, 36.0], [117.019302, 35.0], [129.019302, 63.0], [129.301193, 13.0], [131.035095, 60.0], [133.014404, 26.0], [136.445099, 12.0], [157.014496, 68.0], [167.084793, 15.0], [175.024506, 226.0], [175.150406, 23.0], [193.035507, 239.0], [193.159698, 22.0], [211.170303, 50.0], [237.150208, 41.0], [255.066101, 15.0], [255.104294, 21.0], [255.159698, 228.0], [259.182312, 25.0], [272.27301, 16.0], [273.19809, 48.0], [284.147491, 16.0], [291.171814, 33.0], [395.508911, 18.0], [413.176514, 30.0], [431.185486, 999.0], [431.238892, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 214.1571 Da; putative annotation: N/A; putative formula: C12H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331950", "EXTRACTSCAN": "10411", "SCANS": "10411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7924800000-90e2903fdc052dcc8fdf"}, "peaks": [[57.034302, 17.0], [59.013599, 175.0], [71.013802, 83.0], [72.992996, 110.0], [73.029404, 15.0], [75.004501, 17.0], [75.008598, 151.0], [81.413597, 11.0], [83.013802, 13.0], [85.029404, 113.0], [87.008598, 64.0], [89.0243, 54.0], [95.014, 24.0], [97.892197, 10.0], [99.008698, 45.0], [101.024399, 48.0], [103.0037, 83.0], [111.283401, 11.0], [113.024399, 342.0], [114.722298, 11.0], [115.004303, 18.0], [117.019501, 18.0], [122.908699, 11.0], [129.019196, 31.0], [131.034698, 42.0], [133.014404, 35.0], [157.013901, 25.0], [163.076797, 38.0], [169.159195, 26.0], [171.139099, 19.0], [175.024399, 106.0], [193.035294, 231.0], [193.051605, 23.0], [209.155701, 16.0], [213.149307, 91.0], [225.1492, 12.0], [231.103195, 19.0], [231.139496, 27.0], [231.159805, 204.0], [345.194489, 34.0], [347.171387, 421.0], [389.182709, 92.0], [407.193298, 999.0], [407.282715, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 602.3674 Da; putative annotation: N/A; putative formula: C34H55N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331951", "EXTRACTSCAN": "10412", "SCANS": "10412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-fd340e80212978eb7275"}, "peaks": [[58.0047, 39.0], [59.012501, 433.0], [71.012497, 512.0], [72.991898, 51.0], [85.028198, 62.0], [87.007401, 21.0], [87.036003, 11.0], [87.0438, 618.0], [89.023102, 999.0], [101.023201, 93.0], [101.059601, 28.0], [113.023201, 189.0], [119.034103, 48.0], [129.054794, 12.0], [131.033905, 296.0], [149.044601, 531.0], [253.217194, 353.0], [295.228485, 14.0], [319.140198, 72.0], [555.353699, 95.0], [573.369812, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Madurastatin B2 (delta mass: 920.9924 Da; putative annotation: N/A; putative formula: C63H124N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1145.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_BC6_01_3260:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331952", "EXTRACTSCAN": "10413", "SCANS": "10413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0940000000-2f4ba94e1620cacd6b20"}, "peaks": [[105.053902, 26.0], [121.0261, 16.0], [135.044998, 29.0], [136.039993, 71.0], [137.0215, 147.0], [150.054993, 320.0], [151.063293, 65.0], [162.0569, 999.0], [162.999496, 31.0], [163.059097, 80.0], [176.035202, 18.0], [180.064407, 76.0], [194.045502, 340.0], [222.0793, 30.0], [223.478699, 18.0], [223.846603, 12.0], [224.057205, 927.0], [300.053497, 22.0], [493.114807, 29.0], [497.175995, 16.0], [683.253784, 20.0], [874.004211, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(3-((3-Hydroxy-6-methyloctanoyl)oxy)-8-methylnonanoyl)serine (delta mass: 920.9977 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1351.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E5_RE5_01_3175:scan:422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331953", "EXTRACTSCAN": "10414", "SCANS": "10414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-0390300000-d211e45b00d5a7c26cd0"}, "peaks": [[74.001404, 24.0], [74.024902, 98.0], [77.262199, 62.0], [98.031303, 40.0], [104.036301, 83.0], [116.8526, 42.0], [116.994797, 45.0], [147.051605, 33.0], [151.114105, 36.0], [152.150101, 42.0], [159.103607, 301.0], [160.105606, 39.0], [160.184296, 24.0], [168.144608, 34.0], [173.119904, 270.0], [180.133606, 26.0], [182.155197, 46.0], [183.145599, 36.0], [194.155594, 165.0], [195.158997, 31.0], [196.177795, 24.0], [198.118393, 41.0], [201.153, 36.0], [207.396103, 26.0], [208.137894, 73.0], [208.171402, 169.0], [213.888306, 23.0], [222.150696, 22.0], [226.147995, 229.0], [231.769699, 26.0], [240.163406, 363.0], [242.1436, 109.0], [254.184601, 40.0], [256.155792, 999.0], [257.162811, 93.0], [258.161194, 48.0], [269.884796, 33.0], [270.172394, 760.0], [271.168701, 35.0], [289.184906, 22.0], [330.2005, 74.0], [412.26059, 29.0], [429.763397, 22.0], [430.285309, 890.0], [431.27359, 104.0], [431.312988, 85.0], [435.09259, 25.0], [461.271515, 34.0], [481.001099, 34.0], [930.818481, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381180-01!3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid (delta mass: 576.3864 Da; putative annotation: N/A; putative formula: C35H52N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_RE6_01_3176:scan:466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331954", "EXTRACTSCAN": "10415", "SCANS": "10415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0291020000-a9efc9ca71edfa57cb1a"}, "peaks": [[85.030701, 13.0], [123.119598, 12.0], [185.118301, 238.0], [203.129105, 999.0], [204.132401, 71.0], [245.141296, 43.0], [371.244507, 67.0], [389.253387, 144.0], [390.260498, 18.0], [575.380981, 253.0], [576.384583, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Specnuezhenide (delta mass: 432.1161 Da; putative annotation: N/A; putative formula: C22H25O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1117.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G7_BG7_01_3285:scan:251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331955", "EXTRACTSCAN": "10416", "SCANS": "10416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0960655000-9e5d7a46845b5e2e6646"}, "peaks": [[89.024803, 94.0], [99.010597, 25.0], [101.024597, 401.0], [113.0252, 124.0], [119.038803, 246.0], [121.0298, 270.0], [123.0467, 37.0], [125.025597, 40.0], [137.061096, 26.0], [139.003693, 43.0], [143.035294, 26.0], [149.025696, 65.0], [153.018707, 171.0], [153.056198, 24.0], [161.0448, 73.0], [163.039597, 44.0], [177.054092, 37.0], [179.056396, 195.0], [181.050903, 98.0], [191.036102, 57.0], [195.069595, 35.0], [197.080795, 34.0], [205.050201, 22.0], [223.061493, 606.0], [224.066498, 43.0], [265.072205, 22.0], [281.1073, 34.0], [299.113892, 649.0], [300.121887, 36.0], [315.083099, 21.0], [385.117004, 84.0], [403.125214, 176.0], [421.151886, 379.0], [422.154602, 61.0], [453.140411, 691.0], [454.1492, 90.0], [491.157288, 28.0], [505.176514, 32.0], [523.182983, 999.0], [524.183594, 169.0], [547.171875, 26.0], [685.234314, 935.0], [686.232483, 240.0], [687.234924, 26.0], [771.235474, 46.0], [807.263672, 37.0], [839.263489, 94.0], [909.308228, 45.0], [1071.352661, 55.0], [1072.365723, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 408.2143 Da; putative annotation: N/A; putative formula: C22H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:11551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331956", "EXTRACTSCAN": "10417", "SCANS": "10417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wti-7913100000-40f192efcbd5c4af576a"}, "peaks": [[51.1562, 95.0], [51.730202, 89.0], [56.227001, 105.0], [59.013199, 521.0], [60.8526, 110.0], [65.606102, 88.0], [67.665604, 96.0], [71.013298, 725.0], [72.8722, 94.0], [73.0289, 155.0], [85.029099, 250.0], [86.501404, 103.0], [89.024002, 999.0], [91.913902, 201.0], [93.511002, 114.0], [93.844498, 122.0], [101.0242, 496.0], [107.769997, 117.0], [112.985497, 387.0], [113.024399, 507.0], [119.034897, 209.0], [119.583099, 120.0], [120.7827, 108.0], [125.024399, 461.0], [131.034698, 533.0], [135.045105, 254.0], [143.034805, 164.0], [149.045502, 181.0], [161.045395, 280.0], [169.014297, 662.0], [172.491592, 115.0], [179.055893, 189.0], [195.0289, 139.0], [203.071304, 162.0], [245.008499, 124.0], [275.020386, 281.0], [300.998596, 810.0], [309.113312, 362.0], [310.120697, 147.0], [320.095215, 111.0], [391.031189, 331.0], [417.008392, 125.0], [422.881287, 130.0], [428.481995, 124.0], [467.037415, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 290.136 Da; putative annotation: N/A; putative formula: C13H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:8598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331957", "EXTRACTSCAN": "10418", "SCANS": "10418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-5910000000-5f8d58a0a8c873da4a52"}, "peaks": [[58.005402, 10.0], [59.013199, 866.0], [60.016499, 13.0], [71.013298, 303.0], [72.016701, 13.0], [72.9925, 12.0], [73.0289, 314.0], [73.030998, 13.0], [74.032204, 13.0], [83.013397, 28.0], [85.029099, 105.0], [87.008301, 41.0], [87.044701, 19.0], [89.024002, 724.0], [90.027397, 12.0], [91.913101, 13.0], [101.0242, 998.0], [102.027496, 42.0], [103.039803, 460.0], [104.043198, 16.0], [113.0243, 77.0], [115.039902, 116.0], [119.034798, 299.0], [125.0242, 48.0], [127.039803, 34.0], [131.034805, 145.0], [133.050598, 11.0], [143.034805, 230.0], [144.038101, 21.0], [145.050507, 133.0], [161.045502, 23.0], [163.061005, 999.0], [164.064407, 68.0], [169.013901, 12.0], [179.055893, 54.0], [205.071503, 438.0], [206.075195, 41.0], [261.133789, 11.0], [265.092499, 50.0], [407.167297, 11.0], [407.191803, 169.0], [408.19519, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 43.9832 Da; putative annotation: N/A; putative formula: N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S2-0803-NEG:scan:3825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331958", "EXTRACTSCAN": "10419", "SCANS": "10419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0395000000-c438c7dbd14d1aac1225"}, "peaks": [[121.059898, 86.0], [122.066299, 78.0], [124.080704, 70.0], [124.098999, 35.0], [146.0681, 208.0], [147.076508, 14.0], [148.081406, 24.0], [150.099792, 129.0], [188.114594, 11.0], [199.106903, 11.0], [215.126205, 150.0], [227.130096, 30.0], [228.153702, 143.0], [241.109299, 110.0], [243.110504, 37.0], [243.126694, 391.0], [243.154694, 37.0], [243.172302, 37.0], [254.128601, 132.0], [255.122696, 38.0], [267.098297, 77.0], [269.147186, 26.0], [271.155914, 438.0], [287.149292, 80.0], [287.163513, 53.0], [297.140411, 20.0], [315.151489, 999.0], [320.582214, 14.0], [359.123108, 60.0], [359.137695, 75.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 230.1683 Da; putative annotation: N/A; putative formula: C9H22N6O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A3:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331959", "EXTRACTSCAN": "10420", "SCANS": "10420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9702000000-de4fe29b06b460a6db5b"}, "peaks": [[55.018299, 42.0], [57.034, 42.0], [59.013302, 453.0], [71.013397, 885.0], [73.029099, 364.0], [75.008301, 17.0], [81.034103, 11.0], [83.013496, 113.0], [85.029198, 398.0], [87.008499, 39.0], [89.0242, 306.0], [95.013603, 60.0], [97.029198, 33.0], [99.008698, 150.0], [101.0243, 999.0], [113.024498, 526.0], [119.035103, 100.0], [125.0242, 26.0], [129.019501, 25.0], [131.034897, 16.0], [143.035004, 68.0], [159.029999, 143.0], [161.0457, 550.0], [209.154694, 108.0], [371.207703, 854.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 46.0569 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:11080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331960", "EXTRACTSCAN": "10421", "SCANS": "10421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-3920000000-b5c3b3eacba20d5207c3"}, "peaks": [[59.012699, 371.0], [61.987301, 185.0], [71.012901, 239.0], [86.007698, 14.0], [89.023399, 500.0], [91.3507, 20.0], [98.439598, 15.0], [101.023499, 73.0], [113.023399, 96.0], [117.033501, 481.0], [119.012299, 45.0], [119.033501, 71.0], [125.898399, 17.0], [156.389008, 15.0], [161.044296, 36.0], [165.065704, 21.0], [169.0504, 26.0], [169.065308, 343.0], [178.833206, 20.0], [179.055496, 284.0], [180.057404, 51.0], [181.061096, 42.0], [181.076004, 252.0], [181.097198, 60.0], [195.044998, 78.0], [196.052399, 464.0], [197.060104, 999.0], [198.063202, 51.0], [208.052399, 18.0], [210.030899, 26.0], [224.046997, 34.0], [225.054794, 748.0], [225.106293, 126.0], [225.146896, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Probenecid (delta mass: 313.0619 Da; putative annotation: N/A; putative formula: C13H15NO6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:1173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331961", "EXTRACTSCAN": "10422", "SCANS": "10422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1970000000-f7bbc296093b94307615"}, "peaks": [[63.9617, 23.0], [64.969498, 80.0], [71.013199, 35.0], [72.992599, 31.0], [73.0289, 19.0], [75.474602, 16.0], [77.867897, 14.0], [85.029099, 137.0], [95.013, 21.0], [101.0242, 16.0], [106.533203, 17.0], [113.024399, 659.0], [113.032303, 26.0], [114.027702, 74.0], [115.003998, 23.0], [125.441498, 18.0], [131.035507, 74.0], [132.806, 17.0], [139.994003, 22.0], [141.001694, 291.0], [164.075195, 61.0], [175.025101, 358.0], [182.752197, 19.0], [198.059799, 296.0], [199.062897, 36.0], [218.110901, 17.0], [240.107605, 36.0], [280.678192, 24.0], [284.096191, 999.0], [285.099091, 297.0], [286.095703, 29.0], [298.076385, 75.0], [298.11261, 101.0], [299.116699, 21.0], [308.347595, 18.0], [352.083313, 62.0], [353.085693, 22.0], [557.036987, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 324.0399 Da; putative annotation: N/A; putative formula: C14H13O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331962", "EXTRACTSCAN": "10423", "SCANS": "10423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9601000000-f71fa736e9a528900c0a"}, "peaks": [[52.640598, 74.0], [58.584301, 80.0], [59.013901, 608.0], [66.009804, 81.0], [71.014, 999.0], [73.029701, 302.0], [78.959396, 85.0], [85.029701, 165.0], [89.024399, 411.0], [95.014603, 92.0], [97.0298, 278.0], [101.024696, 725.0], [101.716003, 85.0], [111.397903, 82.0], [113.024696, 391.0], [117.551598, 99.0], [131.035706, 239.0], [149.046097, 271.0], [161.045105, 416.0], [214.915207, 180.0], [294.704102, 95.0], [304.818909, 219.0], [341.061707, 109.0], [353.060089, 126.0], [432.692291, 84.0], [473.080109, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 174.004 Da; putative annotation: N/A; putative formula: C4H-2N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331963", "EXTRACTSCAN": "10424", "SCANS": "10424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9500000000-71c007506c7c4a00baee"}, "peaks": [[55.018799, 108.0], [55.317902, 75.0], [57.0345, 110.0], [59.014, 702.0], [69.489304, 60.0], [70.926697, 62.0], [71.013901, 735.0], [72.993103, 97.0], [73.029602, 175.0], [78.959099, 999.0], [80.963303, 167.0], [83.014099, 167.0], [85.029602, 589.0], [87.008797, 137.0], [89.024696, 345.0], [89.8834, 69.0], [95.013802, 131.0], [97.029297, 199.0], [101.024597, 530.0], [111.008499, 145.0], [113.024399, 407.0], [119.035103, 193.0], [131.660904, 62.0], [143.035294, 100.0], [156.945908, 316.0], [158.950699, 224.0], [161.045502, 244.0], [174.951096, 325.0], [176.930405, 227.0], [176.955307, 265.0], [179.049698, 116.0], [221.046204, 273.0], [304.836304, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 828.154 Da; putative annotation: N/A; putative formula: C41H32O19)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331964", "EXTRACTSCAN": "10425", "SCANS": "10425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-5913020100-de95e9a7e02d3a2e8b89"}, "peaks": [[69.034698, 65.0], [71.014, 527.0], [72.993301, 51.0], [73.029602, 159.0], [82.770302, 23.0], [83.013901, 99.0], [85.029701, 147.0], [87.009003, 63.0], [89.024597, 216.0], [95.014099, 51.0], [97.029503, 139.0], [99.009102, 46.0], [101.024399, 514.0], [112.086098, 24.0], [113.024498, 240.0], [115.039803, 43.0], [119.035202, 82.0], [123.3078, 23.0], [125.0243, 59.0], [143.034805, 100.0], [154.334305, 28.0], [157.557999, 26.0], [161.045593, 999.0], [163.761902, 27.0], [179.050705, 324.0], [221.046204, 219.0], [263.040894, 71.0], [281.049103, 103.0], [304.811798, 36.0], [323.053192, 41.0], [341.062012, 247.0], [363.485596, 27.0], [383.066895, 480.0], [425.067902, 121.0], [443.078003, 63.0], [503.092896, 57.0], [545.093811, 626.0], [587.102112, 95.0], [707.135986, 411.0], [848.627686, 28.0], [869.174316, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 192.0625 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:9242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331965", "EXTRACTSCAN": "10426", "SCANS": "10426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9545000000-2e6282484cb103b61eba"}, "peaks": [[50.915699, 54.0], [51.664799, 60.0], [55.370998, 63.0], [56.013699, 57.0], [56.375702, 62.0], [58.2174, 76.0], [59.0131, 297.0], [59.803299, 65.0], [60.6255, 57.0], [66.806503, 65.0], [66.917801, 64.0], [69.331596, 62.0], [69.561302, 72.0], [71.013199, 213.0], [83.049797, 250.0], [89.024101, 547.0], [91.911697, 154.0], [91.914398, 194.0], [99.569801, 70.0], [101.0242, 141.0], [109.029503, 72.0], [121.029503, 335.0], [123.4786, 84.0], [123.663902, 84.0], [131.5569, 77.0], [132.858505, 91.0], [147.0448, 136.0], [179.056198, 111.0], [179.071198, 163.0], [193.440903, 75.0], [197.488693, 81.0], [205.086594, 867.0], [230.220306, 71.0], [250.381104, 72.0], [254.746902, 78.0], [270.88089, 80.0], [300.312103, 83.0], [301.035614, 105.0], [327.123688, 999.0], [328.127289, 223.0], [465.439789, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 360.1781 Da; putative annotation: N/A; putative formula: C17H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:10971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331966", "EXTRACTSCAN": "10427", "SCANS": "10427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-7910000000-8974667b836aaf94c1e9"}, "peaks": [[53.214199, 22.0], [59.0131, 355.0], [66.927597, 21.0], [69.034103, 23.0], [69.985199, 22.0], [71.013298, 473.0], [71.015198, 28.0], [73.028999, 42.0], [79.253197, 26.0], [81.034203, 40.0], [81.2425, 22.0], [83.241898, 21.0], [85.029198, 63.0], [89.024002, 999.0], [89.930496, 21.0], [90.332298, 21.0], [90.435501, 21.0], [91.779503, 22.0], [91.912201, 44.0], [91.914803, 61.0], [100.250504, 21.0], [101.0242, 191.0], [101.362198, 25.0], [111.302101, 23.0], [113.0243, 158.0], [115.969902, 24.0], [118.966797, 26.0], [119.035004, 24.0], [125.0243, 225.0], [131.035004, 271.0], [140.4104, 23.0], [143.034805, 32.0], [149.045303, 349.0], [158.240601, 23.0], [169.014206, 62.0], [169.123199, 984.0], [169.134293, 30.0], [170.126694, 112.0], [174.971207, 24.0], [175.0401, 41.0], [191.056503, 80.0], [201.4879, 26.0], [215.186096, 28.0], [243.6987, 24.0], [258.216614, 25.0], [293.087891, 198.0], [294.091797, 29.0], [422.927094, 23.0], [455.579102, 26.0], [497.121399, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 340.0948 Da; putative annotation: N/A; putative formula: C19H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:8939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331967", "EXTRACTSCAN": "10428", "SCANS": "10428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fg9-9643000000-35ba589891908da51eb9"}, "peaks": [[50.160198, 102.0], [52.520199, 96.0], [54.123699, 114.0], [54.658298, 106.0], [59.013302, 337.0], [59.442299, 106.0], [61.400398, 100.0], [71.013496, 466.0], [71.036797, 125.0], [72.166199, 119.0], [77.264801, 109.0], [89.0242, 842.0], [95.800301, 132.0], [101.024498, 169.0], [113.024696, 147.0], [119.035301, 149.0], [135.045197, 687.0], [146.029404, 113.0], [161.061203, 140.0], [177.055801, 194.0], [179.056595, 209.0], [189.055298, 157.0], [199.0242, 123.0], [203.071503, 999.0], [229.053207, 131.0], [271.046509, 320.0], [311.129608, 116.0], [325.109009, 427.0], [339.870697, 116.0], [369.098389, 404.0], [370.103088, 157.0], [519.152771, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylulose 5-phosphate (delta mass: 94.0874 Da; putative annotation: N/A; putative formula: C6H10N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098487_n:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331968", "EXTRACTSCAN": "10429", "SCANS": "10429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9520000000-d4546bca61a70ca3ab66"}, "peaks": [[51.106998, 41.0], [57.0331, 59.0], [59.012299, 240.0], [64.980103, 47.0], [68.513603, 51.0], [71.012398, 307.0], [72.991798, 265.0], [72.9953, 47.0], [73.914299, 47.0], [75.007301, 213.0], [78.957603, 529.0], [83.012604, 86.0], [85.028, 256.0], [87.007103, 193.0], [89.022797, 90.0], [96.958801, 999.0], [96.968201, 338.0], [99.007004, 90.0], [99.0438, 100.0], [101.023003, 151.0], [111.0075, 218.0], [111.018204, 75.0], [113.0233, 348.0], [115.002899, 66.0], [129.018204, 83.0], [131.033798, 72.0], [138.622696, 55.0], [143.033997, 139.0], [147.044006, 104.0], [148.8759, 55.0], [149.008102, 78.0], [151.038895, 72.0], [152.916199, 61.0], [158.798599, 53.0], [161.044403, 110.0], [163.059906, 87.0], [167.020096, 98.0], [178.411606, 55.0], [189.055405, 194.0], [191.034103, 87.0], [203.055496, 128.0], [211.001495, 202.0], [232.873795, 67.0], [233.045197, 129.0], [235.025696, 70.0], [254.860001, 227.0], [280.02179, 58.0], [285.46579, 61.0], [323.037811, 214.0], [323.096802, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 276.1569 Da; putative annotation: N/A; putative formula: C13H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331969", "EXTRACTSCAN": "10430", "SCANS": "10430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9400000000-32b3341a9ecf4a7bb8aa"}, "peaks": [[54.1395, 15.0], [58.004601, 47.0], [59.009499, 46.0], [59.012501, 962.0], [66.417603, 18.0], [71.012398, 544.0], [72.9916, 68.0], [73.028, 23.0], [74.886803, 16.0], [75.011803, 18.0], [79.276199, 16.0], [83.012398, 31.0], [85.028198, 89.0], [87.007301, 39.0], [87.045799, 25.0], [89.023003, 999.0], [90.944603, 17.0], [91.799103, 30.0], [95.012703, 33.0], [99.007301, 28.0], [101.023102, 593.0], [113.023102, 276.0], [119.033699, 376.0], [160.113998, 19.0], [179.055801, 21.0], [181.616806, 23.0], [181.859695, 20.0], [185.117096, 101.0], [203.128693, 49.0], [300.797485, 24.0], [365.182312, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 37.9734 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:9901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331970", "EXTRACTSCAN": "10431", "SCANS": "10431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6966000000-0857f395eab17d26307c"}, "peaks": [[51.842899, 45.0], [55.731499, 49.0], [55.9729, 55.0], [56.599899, 39.0], [64.690102, 49.0], [70.854698, 48.0], [74.845703, 50.0], [83.049896, 921.0], [84.053299, 67.0], [91.911697, 84.0], [91.9142, 103.0], [99.195801, 50.0], [101.977402, 55.0], [109.029503, 694.0], [110.032898, 169.0], [120.776604, 57.0], [121.029503, 792.0], [122.032997, 137.0], [130.844894, 60.0], [138.171494, 58.0], [143.900208, 57.0], [147.044998, 84.0], [190.611496, 53.0], [205.086899, 732.0], [206.090698, 156.0], [228.4534, 51.0], [237.113297, 448.0], [238.117004, 152.0], [252.431198, 60.0], [318.511108, 68.0], [359.149689, 999.0], [360.153198, 497.0], [361.156494, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 344.1274 Da; putative annotation: N/A; putative formula: C20H16N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098479_n:scan:831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331971", "EXTRACTSCAN": "10432", "SCANS": "10432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9151010000-f981f46db1a514a83516"}, "peaks": [[52.704899, 136.0], [54.327999, 128.0], [56.074799, 139.0], [56.858398, 119.0], [59.012199, 516.0], [65.7416, 133.0], [66.900002, 136.0], [67.504402, 142.0], [70.7145, 137.0], [71.012299, 429.0], [79.563004, 152.0], [85.028198, 192.0], [89.022697, 636.0], [89.692001, 155.0], [101.022797, 185.0], [113.0233, 250.0], [195.065903, 182.0], [233.067398, 379.0], [241.086502, 999.0], [292.520813, 176.0], [293.088409, 313.0], [325.109192, 206.0], [343.118591, 214.0], [361.127686, 197.0], [523.18103, 682.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 59.7382 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331972", "EXTRACTSCAN": "10433", "SCANS": "10433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iti-4920010000-104bc6f149bc1683179e"}, "peaks": [[53.0756, 28.0], [59.013699, 292.0], [61.552799, 28.0], [71.013901, 247.0], [71.814201, 31.0], [73.029602, 36.0], [75.967003, 31.0], [84.025597, 30.0], [84.293198, 31.0], [86.986397, 40.0], [87.009003, 141.0], [89.024597, 611.0], [101.024597, 350.0], [109.861397, 32.0], [112.985802, 999.0], [113.024597, 199.0], [119.035202, 144.0], [127.001701, 40.0], [131.0354, 58.0], [133.383804, 28.0], [135.858002, 33.0], [136.229507, 38.0], [143.035095, 78.0], [154.974197, 241.0], [155.032898, 48.0], [161.045807, 194.0], [179.056396, 685.0], [180.839798, 33.0], [180.9729, 81.0], [221.067093, 315.0], [222.470093, 30.0], [222.9617, 333.0], [248.960205, 57.0], [270.812286, 31.0], [290.948914, 245.0], [323.09671, 39.0], [341.109192, 35.0], [342.7789, 33.0], [366.21579, 35.0], [400.623413, 34.0], [422.893585, 32.0], [503.161804, 447.0], [556.661804, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sacubitrilat (delta mass: 62.9964 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF106_NEG:scan:693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331973", "EXTRACTSCAN": "10434", "SCANS": "10434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-7249000000-34b711297f0e44290cf2"}, "peaks": [[61.987801, 68.0], [85.0289, 11.0], [98.024101, 602.0], [99.008202, 230.0], [113.023903, 21.0], [114.055397, 41.0], [116.0345, 37.0], [167.085693, 207.0], [173.474304, 10.0], [221.132797, 29.0], [264.138794, 29.0], [265.122314, 239.0], [282.148712, 247.0], [364.1539, 129.0], [382.164307, 999.0], [445.242706, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 45.3313 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331974", "EXTRACTSCAN": "10435", "SCANS": "10435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iti-5920010000-c0bc46a5b1e6273ef9b9"}, "peaks": [[50.245701, 55.0], [54.6488, 53.0], [55.024101, 63.0], [55.868801, 53.0], [59.013802, 332.0], [60.274799, 57.0], [61.921001, 51.0], [64.937302, 49.0], [71.013901, 376.0], [73.620399, 60.0], [79.568802, 60.0], [86.051003, 62.0], [87.008797, 147.0], [89.024597, 846.0], [89.027397, 94.0], [101.024498, 399.0], [104.7117, 61.0], [106.911003, 67.0], [108.355202, 61.0], [111.494301, 71.0], [112.985802, 999.0], [113.024597, 269.0], [119.035301, 72.0], [127.001701, 161.0], [129.979599, 67.0], [143.035202, 111.0], [161.045807, 166.0], [179.056396, 782.0], [180.973206, 90.0], [185.070602, 65.0], [192.576401, 74.0], [195.524399, 64.0], [215.025208, 532.0], [221.067307, 339.0], [248.961502, 101.0], [281.418701, 68.0], [304.123596, 160.0], [503.162811, 557.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 230.0562 Da; putative annotation: N/A; putative formula: C2H6N12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:2328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331975", "EXTRACTSCAN": "10436", "SCANS": "10436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-69972f8940c709b18177"}, "peaks": [[78.9589, 60.0], [96.969299, 90.0], [138.980698, 77.0], [211.002396, 448.0], [229.013794, 999.0], [308.977386, 10.0], [361.058502, 38.0], [459.033386, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 294.1788 Da; putative annotation: N/A; putative formula: C12H26N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2aro_neg:scan:1536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331976", "EXTRACTSCAN": "10437", "SCANS": "10437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0090000000-912f9a963a32c434f06a"}, "peaks": [[50.226501, 12.0], [54.014999, 12.0], [54.257198, 15.0], [63.401798, 15.0], [71.012802, 60.0], [79.107597, 13.0], [86.542702, 18.0], [92.217697, 32.0], [92.2229, 16.0], [107.171501, 14.0], [127.074097, 17.0], [143.418106, 14.0], [207.136795, 42.0], [220.144501, 125.0], [221.152802, 524.0], [235.132797, 33.0], [236.103394, 999.0], [293.173615, 256.0], [298.081207, 16.0], [492.031097, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1168.3836 Da; putative annotation: N/A; putative formula: C79H60O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1329.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B2:scan:182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331977", "EXTRACTSCAN": "10438", "SCANS": "10438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6911000000-9e22d5b4544c6faea8bc"}, "peaks": [[71.014099, 454.0], [73.0298, 359.0], [83.014297, 188.0], [85.0299, 330.0], [87.009399, 421.0], [89.024803, 543.0], [97.030296, 326.0], [97.963898, 149.0], [99.045998, 182.0], [100.040703, 172.0], [101.025002, 692.0], [113.025299, 999.0], [119.0354, 266.0], [125.025398, 253.0], [129.019806, 187.0], [142.498199, 178.0], [143.035995, 295.0], [161.046707, 757.0], [179.057495, 351.0], [221.066895, 228.0], [263.076996, 154.0], [287.088104, 160.0], [323.100311, 178.0], [349.84201, 147.0], [383.119995, 156.0], [506.131989, 177.0], [545.173523, 234.0], [707.226013, 238.0], [772.87323, 164.0], [943.826294, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 352.1278 Da; putative annotation: N/A; putative formula: C17H24N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC30:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331978", "EXTRACTSCAN": "10439", "SCANS": "10439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9715080000-a55f0f97ffb97241da2f"}, "peaks": [[59.012299, 119.0], [70.850502, 63.0], [71.012001, 80.0], [72.991402, 64.0], [76.343002, 63.0], [85.028, 252.0], [92.926903, 112.0], [94.9235, 246.0], [95.012398, 102.0], [97.916298, 61.0], [99.007401, 110.0], [107.904198, 50.0], [110.641403, 55.0], [113.023003, 622.0], [150.693207, 59.0], [175.024002, 250.0], [275.166199, 62.0], [298.072693, 93.0], [319.152496, 92.0], [345.074799, 489.0], [351.182098, 107.0], [368.223389, 67.0], [527.078186, 145.0], [527.210205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 336.0573 Da; putative annotation: N/A; putative formula: C11H12N8OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:6316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331979", "EXTRACTSCAN": "10440", "SCANS": "10440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-5960000000-0fdc6d54b1d788b83e38"}, "peaks": [[57.0331, 26.0], [59.012402, 162.0], [71.012398, 65.0], [72.991402, 16.0], [73.028099, 17.0], [75.007103, 54.0], [78.957703, 34.0], [85.027901, 299.0], [87.007103, 21.0], [89.022598, 20.0], [95.012199, 116.0], [97.358002, 11.0], [99.007103, 100.0], [101.000702, 19.0], [101.022697, 14.0], [103.002098, 68.0], [113.022697, 862.0], [115.0019, 27.0], [117.0177, 46.0], [129.017807, 31.0], [141.015198, 128.0], [157.012604, 23.0], [175.022995, 321.0], [183.003204, 45.0], [183.025803, 12.0], [224.854004, 10.0], [253.048996, 999.0], [254.052094, 36.0], [265.006805, 44.0], [265.115112, 23.0], [347.010406, 13.0], [429.079987, 136.0], [466.893494, 10.0], [467.194305, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 167.9525 Da; putative annotation: N/A; putative formula: C7H4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B9_618:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331980", "EXTRACTSCAN": "10441", "SCANS": "10441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-ad6df8e40e458674a3a1"}, "peaks": [[59.013, 310.0], [61.698299, 80.0], [70.732803, 87.0], [71.013, 93.0], [89.024002, 133.0], [101.0242, 143.0], [156.302597, 117.0], [181.071396, 999.0], [253.014694, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arthrobactin (delta mass: 476.24 Da; putative annotation: N/A; putative formula: C20H37N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.481000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331981", "EXTRACTSCAN": "10442", "SCANS": "10442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0150900000-dfe8bbc3e9ab00191bc4"}, "peaks": [[110.0242, 112.0], [159.114899, 15.0], [169.097794, 68.0], [193.098099, 33.0], [211.107498, 12.0], [229.119995, 257.0], [230.119598, 11.0], [253.119797, 591.0], [254.125397, 25.0], [255.094894, 26.0], [379.201294, 13.0], [415.220093, 121.0], [416.225311, 22.0], [439.220795, 267.0], [440.226593, 50.0], [457.228912, 16.0], [475.241394, 999.0], [476.244293, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Benzofurancarboxylic acid, 2,3-dihydro-2-(1-hydroxy-1,5-dimethyl-4-hexen-1-yl)-7-(3-methyl-2-buten-1-yl)- (delta mass: 358.2147 Da; putative annotation: N/A; putative formula: C22H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_GA11_01_3302:scan:486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331982", "EXTRACTSCAN": "10443", "SCANS": "10443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0109000000-86b1caeb54cef5f468b1"}, "peaks": [[132.059204, 10.0], [139.112198, 16.0], [164.049393, 17.0], [175.115601, 30.0], [187.1147, 71.0], [240.154007, 12.0], [272.142792, 11.0], [295.207092, 100.0], [313.218689, 112.0], [357.208588, 999.0], [358.213989, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7'-Dihydroxy-2,2'-dioxo-2H,2'H-[8,8'-bichromen]-7-yl hexopyranoside (delta mass: 478.1041 Da; putative annotation: N/A; putative formula: C23H19N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3216:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331983", "EXTRACTSCAN": "10444", "SCANS": "10444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000e-0079610000-d3d2747018a7a3b77b8a"}, "peaks": [[106.895599, 33.0], [201.017899, 40.0], [211.024902, 83.0], [238.033203, 74.0], [256.036987, 60.0], [289.955688, 35.0], [290.03241, 24.0], [291.032013, 306.0], [291.271393, 33.0], [292.036713, 351.0], [292.608307, 77.0], [293.056, 39.0], [295.022491, 95.0], [296.027313, 65.0], [298.015686, 40.0], [307.027405, 68.0], [319.024811, 471.0], [320.038788, 29.0], [336.029114, 497.0], [337.036804, 468.0], [338.034302, 29.0], [477.097107, 46.0], [498.932495, 29.0], [499.089813, 999.0], [499.1586, 14.0], [500.096893, 247.0], [500.270691, 45.0], [665.193726, 30.0], [752.260376, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 407.1425 Da; putative annotation: N/A; putative formula: C29H17N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331984", "EXTRACTSCAN": "10445", "SCANS": "10445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-3950000000-47e19c0a75b39132f149"}, "peaks": [[56.748299, 31.0], [59.0135, 51.0], [74.068298, 38.0], [79.810898, 41.0], [85.029404, 156.0], [91.4198, 38.0], [94.029701, 137.0], [99.008499, 50.0], [103.003601, 83.0], [109.723701, 40.0], [113.024399, 844.0], [131.271103, 42.0], [157.014801, 53.0], [161.045395, 65.0], [175.024597, 439.0], [197.2332, 36.0], [218.093399, 39.0], [270.062012, 999.0], [300.039703, 86.0], [457.287201, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 62.9853 Da; putative annotation: N/A; putative formula: H2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:28_st2a_1h:scan:8806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331985", "EXTRACTSCAN": "10446", "SCANS": "10446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9200000000-a8566e88738b133d48e3"}, "peaks": [[58.004902, 28.0], [59.012699, 999.0], [60.015999, 434.0], [60.0172, 24.0], [61.987301, 292.0], [65.997299, 13.0], [71.012703, 502.0], [72.016098, 353.0], [72.991997, 116.0], [84.008102, 44.0], [85.028397, 35.0], [86.0317, 53.0], [87.0075, 39.0], [87.924202, 18.0], [88.011002, 12.0], [88.986801, 41.0], [89.023201, 620.0], [89.247002, 12.0], [90.026703, 418.0], [92.9188, 27.0], [96.008102, 20.0], [96.016197, 40.0], [98.023499, 15.0], [100.002998, 28.0], [101.0233, 122.0], [102.026802, 155.0], [103.780502, 12.0], [109.569801, 16.0], [112.309303, 12.0], [113.023102, 66.0], [114.018402, 29.0], [114.026703, 204.0], [119.033997, 124.0], [120.0373, 152.0], [122.893204, 27.0], [125.731003, 13.0], [126.026703, 12.0], [132.037506, 14.0], [136.908798, 14.0], [141.911301, 37.0], [144.036896, 27.0], [153.473801, 12.0], [162.047699, 29.0], [169.992798, 13.0], [179.054504, 16.0], [180.058502, 114.0], [199.061798, 12.0], [209.319107, 12.0], [220.432205, 18.0], [225.925598, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 584.2687 Da; putative annotation: N/A; putative formula: C39H32N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331986", "EXTRACTSCAN": "10447", "SCANS": "10447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3509200000-ed1eea30584c72d0848a"}, "peaks": [[65.533798, 41.0], [71.012703, 62.0], [73.701797, 36.0], [81.469803, 35.0], [83.012802, 93.0], [84.4338, 34.0], [87.007698, 83.0], [89.023598, 85.0], [99.089996, 42.0], [99.093399, 40.0], [101.023399, 58.0], [113.023399, 145.0], [114.670502, 37.0], [115.075401, 277.0], [115.222, 39.0], [119.033897, 64.0], [121.111397, 34.0], [127.4291, 44.0], [148.462296, 39.0], [154.154404, 46.0], [160.5215, 40.0], [161.0448, 81.0], [179.055298, 84.0], [216.489197, 43.0], [260.136688, 37.0], [273.261108, 37.0], [285.551208, 45.0], [301.343689, 38.0], [323.096985, 377.0], [341.108093, 999.0], [357.816711, 40.0], [370.754211, 39.0], [439.181396, 435.0], [450.047699, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 400.2459 Da; putative annotation: N/A; putative formula: C21H36O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:7587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331987", "EXTRACTSCAN": "10448", "SCANS": "10448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-5901010000-9e7fb5fd64d305fce327"}, "peaks": [[50.975498, 22.0], [51.837502, 23.0], [55.7742, 28.0], [59.012798, 218.0], [61.949402, 30.0], [70.108902, 26.0], [70.5214, 26.0], [71.012703, 747.0], [71.014801, 47.0], [73.028397, 214.0], [78.2715, 24.0], [78.958099, 45.0], [83.012703, 63.0], [85.028297, 185.0], [89.0233, 250.0], [95.012901, 27.0], [96.968903, 30.0], [97.6866, 31.0], [99.007599, 127.0], [100.495399, 33.0], [101.023399, 616.0], [113.0233, 452.0], [113.658798, 25.0], [116.927399, 958.0], [119.033897, 65.0], [125.0233, 57.0], [129.018494, 27.0], [131.033997, 52.0], [140.298996, 27.0], [143.033997, 82.0], [149.044693, 42.0], [151.702606, 25.0], [159.029205, 164.0], [161.044601, 999.0], [191.056305, 33.0], [215.717804, 58.0], [215.732193, 55.0], [222.031494, 27.0], [223.434006, 28.0], [225.607803, 27.0], [231.764404, 26.0], [241.011505, 167.0], [303.506195, 49.0], [370.60611, 29.0], [383.243713, 719.0], [470.3255, 27.0], [515.285889, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 142.009 Da; putative annotation: N/A; putative formula: C6H6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331988", "EXTRACTSCAN": "10449", "SCANS": "10449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btl-3902000000-5fb1b7f4999069edb1be"}, "peaks": [[59.013599, 136.0], [71.013901, 123.0], [72.992996, 204.0], [74.833603, 16.0], [75.008499, 61.0], [77.929199, 17.0], [85.029503, 168.0], [86.990997, 43.0], [87.008499, 104.0], [89.006302, 21.0], [89.0243, 89.0], [92.064201, 22.0], [95.013397, 59.0], [99.008598, 81.0], [101.0242, 58.0], [103.0037, 141.0], [103.021896, 43.0], [113.024399, 634.0], [117.019302, 53.0], [125.024498, 91.0], [129.019394, 43.0], [131.017303, 209.0], [131.034698, 87.0], [133.014297, 62.0], [133.786407, 19.0], [141.001495, 68.0], [152.460098, 19.0], [154.988998, 21.0], [157.014496, 44.0], [159.0121, 999.0], [175.024704, 147.0], [193.035294, 634.0], [247.027603, 30.0], [264.12561, 21.0], [267.095886, 30.0], [271.849091, 19.0], [301.056396, 133.0], [317.033203, 50.0], [332.686188, 19.0], [335.044586, 680.0], [335.13269, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propofol .beta.-D-glucuronide (delta mass: 392.2028 Da; putative annotation: N/A; putative formula: C23H36O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.363000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC26:scan:551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331989", "EXTRACTSCAN": "10450", "SCANS": "10450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3908000000-6fe72a1314ba9d1673f7"}, "peaks": [[57.615002, 21.0], [59.012299, 27.0], [59.840599, 21.0], [65.7061, 24.0], [71.012299, 61.0], [75.007103, 42.0], [82.020203, 23.0], [83.800003, 21.0], [85.027901, 123.0], [91.906998, 32.0], [95.011902, 40.0], [95.468201, 25.0], [99.007401, 49.0], [103.0019, 32.0], [113.023102, 400.0], [115.919296, 37.0], [154.229706, 28.0], [158.973999, 35.0], [175.023697, 99.0], [177.127808, 555.0], [178.131195, 31.0], [253.273804, 27.0], [353.160889, 999.0], [354.165497, 119.0], [393.214294, 27.0], [647.360474, 30.0], [745.283203, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 197.0778 Da; putative annotation: N/A; putative formula: C4H7N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D147_NEG:scan:4165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331990", "EXTRACTSCAN": "10451", "SCANS": "10451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-f0ae758cdb38cd761d04"}, "peaks": [[50.6609, 22.0], [59.2463, 20.0], [59.326599, 21.0], [59.515301, 24.0], [65.7024, 24.0], [71.013199, 55.0], [72.992599, 175.0], [73.0289, 37.0], [74.384598, 24.0], [81.325302, 23.0], [85.0289, 139.0], [87.863098, 20.0], [88.803802, 22.0], [89.023804, 51.0], [89.955299, 21.0], [91.985497, 23.0], [93.273903, 21.0], [94.194504, 21.0], [95.013298, 33.0], [101.023697, 85.0], [103.002998, 59.0], [107.634201, 21.0], [113.023804, 403.0], [115.203003, 22.0], [117.056503, 23.0], [131.034103, 74.0], [131.081802, 29.0], [150.045807, 25.0], [157.013397, 43.0], [163.023697, 36.0], [173.125305, 22.0], [175.023697, 39.0], [193.0345, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 286.0605 Da; putative annotation: N/A; putative formula: C12H15O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:2496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331991", "EXTRACTSCAN": "10452", "SCANS": "10452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n29-3900300000-f919c0afd403f7643503"}, "peaks": [[58.005299, 66.0], [59.013302, 267.0], [69.033997, 29.0], [71.013397, 421.0], [72.992599, 100.0], [73.029099, 141.0], [85.029198, 183.0], [87.008598, 133.0], [87.044701, 33.0], [89.0242, 147.0], [95.013603, 58.0], [96.960297, 31.0], [101.024399, 467.0], [103.0401, 162.0], [107.013901, 69.0], [108.021797, 436.0], [109.029404, 83.0], [111.008797, 34.0], [113.0242, 55.0], [115.039597, 28.0], [117.034203, 40.0], [119.035103, 46.0], [121.029503, 30.0], [123.008698, 187.0], [125.024498, 383.0], [131.034805, 86.0], [139.003799, 65.0], [140.011597, 43.0], [143.035202, 86.0], [145.029694, 105.0], [145.050507, 66.0], [151.003601, 63.0], [152.011597, 434.0], [153.019501, 81.0], [161.0242, 43.0], [163.040207, 35.0], [163.061295, 990.0], [169.014297, 325.0], [177.019394, 32.0], [189.019302, 35.0], [193.985504, 42.0], [205.071304, 118.0], [265.092407, 198.0], [313.055603, 33.0], [315.072601, 59.0], [325.11441, 152.0], [423.092896, 124.0], [431.156403, 356.0], [467.083008, 999.0], [467.1521, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00117 Harman (delta mass: 208.0684 Da; putative annotation: N/A; putative formula: C10H14N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331992", "EXTRACTSCAN": "10453", "SCANS": "10453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-be5c43005acb0b189854"}, "peaks": [[71.013496, 19.0], [77.589203, 17.0], [100.2285, 15.0], [150.068405, 47.0], [151.076004, 82.0], [153.020401, 21.0], [161.045395, 35.0], [162.067902, 51.0], [163.076004, 97.0], [166.063904, 29.0], [173.538605, 261.0], [180.078903, 462.0], [181.086594, 999.0], [182.090195, 40.0], [223.096893, 30.0], [264.298187, 20.0], [301.134705, 17.0], [305.064514, 32.0], [343.140594, 162.0], [389.144989, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 208.0584 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331993", "EXTRACTSCAN": "10454", "SCANS": "10454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0590000000-a35ec9dba37e994c1596"}, "peaks": [[149.023407, 101.0], [164.046906, 392.0], [165.0504, 18.0], [173.538101, 82.0], [173.555893, 12.0], [179.070404, 200.0], [180.0737, 11.0], [193.014008, 10.0], [208.036606, 154.0], [223.060104, 999.0], [223.081299, 14.0], [224.063507, 75.0], [265.071014, 10.0], [385.112915, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 43.9638 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_2RM_BESC-13-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run853:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331994", "EXTRACTSCAN": "10455", "SCANS": "10455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-3910000000-53536c97ab8a63b41561"}, "peaks": [[59.013699, 326.0], [71.013802, 228.0], [74.998001, 11.0], [85.029503, 24.0], [87.008904, 21.0], [89.003197, 16.0], [89.024399, 601.0], [101.024498, 132.0], [106.006104, 13.0], [113.024498, 152.0], [119.031197, 11.0], [119.035103, 173.0], [121.029602, 162.0], [123.004799, 14.0], [123.008904, 183.0], [126.487198, 13.0], [129.972305, 11.0], [131.035095, 53.0], [134.315201, 16.0], [137.019302, 27.0], [138.032303, 309.0], [138.650101, 16.0], [143.035095, 82.0], [149.045593, 30.0], [151.003799, 76.0], [153.055801, 999.0], [161.045593, 105.0], [166.027405, 51.0], [173.501694, 36.0], [179.056198, 692.0], [181.008194, 27.0], [202.078796, 536.0], [202.095993, 89.0], [202.100693, 71.0], [202.113403, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 278.0722 Da; putative annotation: N/A; putative formula: C15H11N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70LM_BESC-847-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run129:scan:5571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331995", "EXTRACTSCAN": "10456", "SCANS": "10456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0902100000-b6ddca4b7719a1144ef1"}, "peaks": [[71.013298, 68.0], [115.003601, 57.0], [129.055801, 49.0], [134.037292, 95.0], [149.060806, 109.0], [178.0271, 104.0], [193.0504, 999.0], [355.103394, 339.0], [453.102203, 27.0], [471.114014, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 168.1723 Da; putative annotation: N/A; putative formula: C9H20N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS9914:Pool_neg_Met_1:scan:1390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331996", "EXTRACTSCAN": "10457", "SCANS": "10457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1905000000-8ec381f053de7ef3510e"}, "peaks": [[78.958, 88.0], [78.958397, 142.0], [78.958801, 168.0], [78.959099, 120.0], [78.959503, 64.0], [110.983597, 72.0], [110.984299, 121.0], [110.984901, 159.0], [110.985497, 125.0], [110.986099, 73.0], [141.091507, 48.0], [141.092407, 40.0], [167.042999, 47.0], [167.044098, 170.0], [167.045303, 473.0], [167.046402, 794.0], [167.047607, 999.0], [167.048798, 764.0], [167.049896, 447.0], [167.051102, 151.0], [185.078796, 55.0], [185.080093, 95.0], [185.081497, 123.0], [185.082794, 96.0], [185.084198, 56.0], [291.229614, 41.0], [291.2323, 57.0], [291.234894, 48.0], [335.187408, 39.0], [335.217102, 39.0], [335.220398, 64.0], [335.223694, 72.0], [335.226898, 49.0], [353.153992, 47.0], [353.157501, 83.0], [353.161102, 97.0], [353.164703, 73.0], [353.168213, 39.0], [353.189606, 83.0], [353.193115, 147.0], [353.196686, 177.0], [353.200287, 141.0], [353.203796, 77.0], [353.221588, 68.0], [353.225189, 215.0], [353.22879, 377.0], [353.2323, 512.0], [353.235901, 430.0], [353.239502, 261.0], [353.243011, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 213.1009 Da; putative annotation: N/A; putative formula: C11H19NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085352:stdmix_all_off_neg_ph2:scan:1303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331997", "EXTRACTSCAN": "10458", "SCANS": "10458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290000000-055efcde4ce5dd952f5a"}, "peaks": [[82.028503, 26.0], [103.918999, 10.0], [106.064903, 13.0], [150.091507, 18.0], [168.102203, 182.0], [194.081696, 63.0], [212.092499, 999.0], [267.019714, 11.0], [357.0159, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 846.4613 Da; putative annotation: N/A; putative formula: C42H70O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-ACR24b:scan:7068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331998", "EXTRACTSCAN": "10459", "SCANS": "10459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ta-6904500000-c8ebdaeb3659cdc307a0"}, "peaks": [[71.012199, 431.0], [72.991501, 58.0], [73.027901, 93.0], [75.007103, 16.0], [83.0121, 45.0], [85.027802, 159.0], [87.007202, 49.0], [87.043404, 57.0], [89.022697, 236.0], [95.012001, 54.0], [96.958397, 20.0], [97.027901, 12.0], [99.007301, 77.0], [101.022797, 472.0], [101.029602, 15.0], [101.059196, 114.0], [111.007301, 21.0], [112.014603, 17.0], [113.014702, 14.0], [113.022797, 391.0], [119.033501, 107.0], [119.880203, 10.0], [125.022903, 50.0], [129.018799, 13.0], [131.033493, 18.0], [133.013, 20.0], [143.033493, 65.0], [149.044098, 15.0], [154.994598, 35.0], [156.947403, 11.0], [159.028503, 34.0], [161.044098, 249.0], [179.054901, 60.0], [185.153702, 13.0], [193.034195, 36.0], [255.196106, 88.0], [271.005798, 17.0], [297.207703, 80.0], [351.216614, 23.0], [381.2276, 23.0], [399.238495, 804.0], [417.249207, 999.0], [459.26001, 166.0], [845.358093, 132.0], [901.349976, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 92.007 Da; putative annotation: N/A; putative formula: CH6N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B1_Hilic_neg:scan:2684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017331999", "EXTRACTSCAN": "10460", "SCANS": "10460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xu-9601200000-aa93c99961c9459ef338"}, "peaks": [[61.9902, 636.0], [71.005501, 50.0], [71.015602, 403.0], [85.033897, 166.0], [89.025002, 678.0], [91.003403, 999.0], [101.020203, 361.0], [113.021004, 382.0], [119.038101, 326.0], [166.047195, 308.0], [166.063507, 386.0], [167.059204, 77.0], [199.069901, 169.0], [396.802887, 536.0], [414.805389, 366.0], [414.824097, 305.0], [414.838989, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 40.9876 Da; putative annotation: N/A; putative formula: CH-1NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048152TP24_3Philic_P3A9_01_14250:scan:2078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332000", "EXTRACTSCAN": "10461", "SCANS": "10461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7910000000-b2a2696dfb5d1d653bda"}, "peaks": [[25.5107, 92.0], [36.9669, 171.0], [41.002399, 72.0], [41.997898, 453.0], [42.201302, 24.0], [43.0909, 32.0], [48.331501, 39.0], [57.034, 155.0], [59.013599, 180.0], [59.243999, 37.0], [65.014397, 142.0], [68.013702, 39.0], [71.013802, 107.0], [79.957802, 39.0], [88.011902, 76.0], [89.024803, 164.0], [89.251404, 28.0], [89.366302, 23.0], [96.962898, 59.0], [101.251503, 35.0], [103.127403, 43.0], [104.037598, 35.0], [109.028099, 60.0], [113.025902, 45.0], [114.009399, 61.0], [115.039902, 155.0], [116.932198, 35.0], [118.990601, 84.0], [119.034302, 172.0], [119.6119, 24.0], [121.049301, 36.0], [124.009003, 45.0], [131.052704, 36.0], [138.931702, 67.0], [151.016403, 75.0], [155.027695, 23.0], [155.9487, 45.0], [168.861298, 62.0], [174.955307, 39.0], [181.071304, 999.0], [181.216797, 27.0], [181.436005, 22.0], [181.535995, 40.0], [194.011307, 84.0], [194.0448, 51.0], [205.072693, 67.0], [220.850494, 30.0], [221.149902, 57.0], [221.844696, 44.0], [222.077103, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 121.065 Da; putative annotation: N/A; putative formula: C6H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_29_HILICneg:scan:12739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332001", "EXTRACTSCAN": "10462", "SCANS": "10462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9300000000-e26a044de94a16790f47"}, "peaks": [[43.684898, 141.0], [58.3573, 146.0], [59.014099, 999.0], [71.014099, 444.0], [73.029503, 342.0], [85.029701, 238.0], [89.024498, 752.0], [101.024696, 325.0], [113.024498, 274.0], [115.040901, 240.0], [149.046494, 238.0], [253.093796, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 46.0042 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332002", "EXTRACTSCAN": "10463", "SCANS": "10463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1191130000-740047ed71f471d9685d"}, "peaks": [[59.012501, 58.0], [61.9869, 51.0], [64.130402, 20.0], [74.500801, 12.0], [86.931602, 12.0], [97.915199, 14.0], [106.999901, 14.0], [117.033203, 63.0], [127.618401, 13.0], [131.012695, 14.0], [146.964905, 51.0], [173.023499, 37.0], [175.002899, 59.0], [236.282806, 17.0], [281.045502, 16.0], [283.060699, 78.0], [293.045898, 999.0], [293.079803, 32.0], [293.095215, 19.0], [294.049194, 158.0], [295.061798, 19.0], [311.05661, 121.0], [312.060089, 18.0], [323.058014, 22.0], [413.088013, 220.0], [414.090607, 55.0], [577.156982, 359.0], [578.162476, 112.0], [616.177673, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 324.0834 Da; putative annotation: N/A; putative formula: C20H12N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:10197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332003", "EXTRACTSCAN": "10464", "SCANS": "10464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-2973000000-143a940f9017f95bbcd3"}, "peaks": [[62.870399, 43.0], [64.355698, 49.0], [76.976997, 43.0], [77.542297, 50.0], [78.220398, 45.0], [83.049797, 127.0], [85.444298, 51.0], [85.996101, 43.0], [87.8022, 44.0], [91.912903, 78.0], [91.915298, 65.0], [92.280899, 54.0], [93.225998, 48.0], [95.1996, 43.0], [98.442596, 64.0], [109.029404, 129.0], [121.029404, 158.0], [125.0243, 90.0], [128.357101, 54.0], [131.706406, 56.0], [134.037506, 67.0], [135.044998, 405.0], [135.372894, 54.0], [137.024307, 57.0], [149.060501, 53.0], [155.817093, 45.0], [156.700195, 57.0], [160.016296, 67.0], [161.024094, 328.0], [163.039902, 60.0], [169.014206, 195.0], [175.0401, 114.0], [175.2733, 52.0], [177.055801, 193.0], [179.035202, 155.0], [185.427795, 55.0], [188.2892, 55.0], [193.050598, 126.0], [203.034897, 460.0], [203.071198, 999.0], [204.038498, 52.0], [204.074799, 167.0], [205.086502, 487.0], [217.086594, 63.0], [229.694, 53.0], [325.107605, 377.0], [326.111389, 56.0], [327.123688, 656.0], [484.070892, 54.0], [508.574493, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-6-Aminopenicillanic acid CollisionEnergy:102040 (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:4206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332004", "EXTRACTSCAN": "10465", "SCANS": "10465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-2970000000-6a8e43958201dd98662d"}, "peaks": [[82.017601, 177.0], [83.0252, 25.0], [87.027802, 162.0], [97.041, 25.0], [102.949097, 28.0], [131.017899, 270.0], [137.072693, 823.0], [146.939194, 20.0], [173.474106, 15.0], [181.062805, 76.0], [215.050903, 999.0], [220.846298, 12.0], [222.843994, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 99.9502 Da; putative annotation: N/A; putative formula: H-2N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332005", "EXTRACTSCAN": "10466", "SCANS": "10466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6930000000-3e0316db7f5b79f4ed84"}, "peaks": [[59.013302, 278.0], [60.9865, 86.0], [61.508301, 29.0], [64.240196, 31.0], [71.013298, 200.0], [73.028999, 41.0], [82.457199, 32.0], [86.7612, 33.0], [89.024101, 116.0], [91.146202, 38.0], [91.734001, 34.0], [96.870598, 34.0], [96.9757, 50.0], [99.008598, 52.0], [101.0242, 127.0], [108.310303, 32.0], [117.417397, 41.0], [125.996902, 39.0], [126.468597, 31.0], [127.440903, 32.0], [128.294205, 36.0], [129.090698, 33.0], [145.934296, 36.0], [149.2547, 38.0], [165.415695, 36.0], [169.357605, 37.0], [181.071701, 999.0], [202.926102, 57.0], [203.053802, 199.0], [261.014801, 326.0], [281.248901, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 248.1044 Da; putative annotation: N/A; putative formula: C14H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332006", "EXTRACTSCAN": "10467", "SCANS": "10467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9710000000-ba1e19dfdffcac543787"}, "peaks": [[58.005199, 107.0], [59.013199, 575.0], [69.033997, 34.0], [71.013397, 999.0], [72.992599, 186.0], [73.029099, 263.0], [85.029198, 298.0], [86.0009, 42.0], [87.0084, 287.0], [87.044899, 42.0], [89.0242, 417.0], [97.029404, 37.0], [101.024399, 837.0], [103.040199, 346.0], [108.707298, 33.0], [113.024101, 36.0], [119.034897, 206.0], [131.035294, 161.0], [143.034897, 177.0], [145.050507, 94.0], [148.445206, 38.0], [163.061203, 967.0], [205.071701, 507.0], [265.092499, 52.0], [377.911987, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 410.0985 Da; putative annotation: N/A; putative formula: C19H18N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332007", "EXTRACTSCAN": "10468", "SCANS": "10468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-1205900000-2059d03eed96c23f5a49"}, "peaks": [[71.014702, 47.0], [84.990303, 31.0], [89.023903, 67.0], [89.485603, 19.0], [89.8871, 13.0], [101.026703, 32.0], [112.9841, 13.0], [113.025703, 36.0], [119.034599, 103.0], [143.031998, 31.0], [161.819901, 18.0], [166.995697, 18.0], [179.057495, 84.0], [216.269196, 12.0], [224.023102, 14.0], [248.951904, 18.0], [248.971298, 15.0], [340.9841, 13.0], [341.058899, 11.0], [341.108093, 466.0], [341.196411, 13.0], [341.259491, 17.0], [341.288788, 15.0], [341.926208, 14.0], [342.067413, 19.0], [342.11441, 118.0], [342.326202, 12.0], [343.117889, 15.0], [343.905396, 15.0], [363.089294, 62.0], [399.083405, 16.0], [408.737793, 24.0], [409.096191, 999.0], [409.249207, 14.0], [409.484802, 25.0], [409.825714, 18.0], [409.89151, 12.0], [409.916595, 19.0], [409.980194, 14.0], [410.099609, 72.0], [410.740906, 16.0], [411.106598, 12.0], [411.541595, 18.0], [412.337708, 17.0], [415.145691, 12.0], [705.011475, 12.0], [705.210999, 35.0], [705.329712, 12.0], [705.608215, 13.0], [706.221802, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 101.0452 Da; putative annotation: N/A; putative formula: H3N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332008", "EXTRACTSCAN": "10469", "SCANS": "10469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-6902000000-ca3be9900673deed83ce"}, "peaks": [[55.017399, 25.0], [58.028301, 14.0], [59.0042, 18.0], [59.012402, 945.0], [71.012299, 125.0], [72.991699, 54.0], [78.957497, 46.0], [80.915298, 25.0], [83.012199, 54.0], [89.022797, 345.0], [96.967796, 19.0], [100.038696, 999.0], [101.022697, 617.0], [102.0541, 12.0], [110.983498, 83.0], [113.022697, 11.0], [119.033203, 391.0], [124.005402, 22.0], [124.9897, 34.0], [128.033096, 20.0], [142.048996, 64.0], [145.060303, 33.0], [146.044006, 81.0], [160.059799, 94.0], [175.022095, 11.0], [202.070007, 11.0], [220.080795, 19.0], [221.410294, 15.0], [321.128387, 792.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 222.6042 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.713000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D177_NEG:scan:4678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332009", "EXTRACTSCAN": "10470", "SCANS": "10470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-3921000000-ee1a1e7aea05da9b7118"}, "peaks": [[63.584202, 108.0], [73.0289, 353.0], [83.013298, 127.0], [88.822899, 99.0], [89.023903, 206.0], [97.028801, 333.0], [101.024002, 625.0], [106.811501, 110.0], [113.023697, 142.0], [119.033997, 155.0], [119.675797, 122.0], [137.373199, 130.0], [143.034195, 168.0], [161.045105, 999.0], [179.055405, 349.0], [197.651703, 112.0], [221.066803, 522.0], [271.546112, 129.0], [341.106995, 234.0], [383.117706, 380.0], [496.418701, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 492.3312 Da; putative annotation: N/A; putative formula: C26H44N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:9_Schmitt_Kopplin_A_Neg_MS2_1_28_07_2021:scan:3254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332010", "EXTRACTSCAN": "10471", "SCANS": "10471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-c132563c4b679bd6eda0"}, "peaks": [[183.010803, 43.0], [255.229706, 11.0], [285.208191, 11.0], [325.121307, 11.0], [325.14151, 12.0], [325.158112, 19.0], [325.165497, 33.0], [325.183899, 999.0], [325.204102, 74.0], [325.207794, 20.0], [325.213287, 14.0], [325.218811, 14.0], [325.226196, 12.0], [325.231689, 13.0], [325.235413, 31.0], [325.273987, 11.0], [326.180115, 11.0], [326.189301, 11.0], [326.191193, 11.0], [483.275604, 11.0], [817.378174, 11.0], [817.474426, 11.0], [817.477417, 11.0], [817.497803, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 634.4094 Da; putative annotation: N/A; putative formula: C37H54N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332011", "EXTRACTSCAN": "10472", "SCANS": "10472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mp9-9700000100-a0967f3f230faf5b7bb4"}, "peaks": [[58.0051, 23.0], [59.012798, 891.0], [71.012802, 713.0], [73.028397, 185.0], [83.012802, 110.0], [85.028503, 243.0], [85.273499, 23.0], [87.007797, 84.0], [89.023399, 836.0], [95.0131, 53.0], [97.028397, 71.0], [99.007896, 55.0], [101.023399, 999.0], [113.023399, 476.0], [119.033897, 209.0], [125.023499, 30.0], [131.033997, 63.0], [132.933701, 24.0], [133.524506, 25.0], [143.034607, 168.0], [150.549194, 26.0], [161.044998, 345.0], [179.055405, 208.0], [220.363602, 58.0], [220.389999, 76.0], [221.066605, 44.0], [308.287506, 30.0], [366.347595, 24.0], [444.734497, 25.0], [767.459229, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 780.3415 Da; putative annotation: N/A; putative formula: C50H55O2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332012", "EXTRACTSCAN": "10473", "SCANS": "10473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9500000002-008c94b80ae4ca075b61"}, "peaks": [[51.333401, 71.0], [52.687401, 65.0], [59.012901, 999.0], [60.4856, 80.0], [62.596001, 78.0], [71.0131, 648.0], [73.028702, 133.0], [80.510902, 89.0], [85.0289, 196.0], [89.023903, 561.0], [101.023903, 522.0], [106.859497, 84.0], [113.024696, 314.0], [117.868896, 85.0], [119.034798, 251.0], [125.024696, 127.0], [161.045898, 107.0], [179.056107, 240.0], [181.743103, 108.0], [221.066895, 314.0], [320.486694, 92.0], [763.64978, 128.0], [834.390503, 119.0], [939.391724, 931.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 563.3303 Da; putative annotation: N/A; putative formula: C32H55NO-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332013", "EXTRACTSCAN": "10474", "SCANS": "10474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4t-9601114000-9f7c44177ca2499460fa"}, "peaks": [[59.012798, 735.0], [61.596699, 158.0], [63.726101, 173.0], [70.884903, 221.0], [71.012901, 610.0], [89.023697, 333.0], [101.024101, 591.0], [113.0243, 328.0], [135.315796, 230.0], [145.547104, 233.0], [179.056198, 314.0], [221.647705, 221.0], [363.36911, 251.0], [465.397797, 255.0], [537.331116, 294.0], [699.379822, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 382.2386 Da; putative annotation: N/A; putative formula: C20H35N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332014", "EXTRACTSCAN": "10475", "SCANS": "10475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9711130000-ed5693013cc0e003a998"}, "peaks": [[53.949699, 58.0], [59.014099, 999.0], [71.014198, 681.0], [73.029701, 287.0], [83.014099, 96.0], [85.029999, 213.0], [89.024803, 613.0], [95.014702, 74.0], [99.009399, 85.0], [101.024597, 508.0], [109.963303, 64.0], [112.986099, 66.0], [113.025002, 421.0], [116.929199, 132.0], [119.035797, 210.0], [121.931396, 57.0], [122.2882, 63.0], [143.035995, 68.0], [149.046204, 425.0], [161.046295, 287.0], [161.134796, 71.0], [179.055801, 59.0], [180.612198, 61.0], [205.1241, 120.0], [249.112198, 64.0], [258.957397, 110.0], [285.041412, 203.0], [291.798889, 67.0], [295.061798, 122.0], [340.974091, 86.0], [366.959686, 66.0], [396.084991, 84.0], [397.086487, 273.0], [399.240692, 124.0], [412.478607, 63.0], [441.113007, 58.0], [447.095306, 259.0], [475.153992, 83.0], [501.308685, 72.0], [525.111084, 66.0], [529.143921, 86.0], [542.990723, 104.0], [561.15741, 305.0], [561.29248, 744.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 306.1682 Da; putative annotation: N/A; putative formula: C17H27N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12b-SA3-CC:scan:6564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332015", "EXTRACTSCAN": "10476", "SCANS": "10476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9531600000-34774863b88488fb177d"}, "peaks": [[55.551701, 99.0], [59.012299, 291.0], [63.889702, 90.0], [66.488403, 110.0], [71.012199, 541.0], [83.012604, 162.0], [89.022903, 449.0], [90.153702, 127.0], [92.108704, 262.0], [96.958504, 344.0], [98.557602, 128.0], [101.023102, 381.0], [105.425201, 147.0], [109.872101, 120.0], [111.007103, 127.0], [113.023003, 216.0], [119.033203, 140.0], [131.033997, 384.0], [149.043106, 126.0], [229.681305, 139.0], [239.3862, 137.0], [277.167603, 635.0], [309.061615, 146.0], [375.201294, 247.0], [409.209198, 772.0], [455.158691, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 322.1017 Da; putative annotation: N/A; putative formula: C12H22N2O4S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_GE12_01_8435:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332016", "EXTRACTSCAN": "10477", "SCANS": "10477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0910500000-6593bf285a32c2734856"}, "peaks": [[124.014397, 192.0], [137.028, 104.0], [151.038193, 893.0], [161.040207, 113.0], [177.865906, 35.0], [179.051498, 127.0], [191.054993, 197.0], [223.134598, 102.0], [281.068604, 155.0], [313.089111, 85.0], [323.094513, 79.0], [444.106506, 75.0], [445.129791, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332017", "EXTRACTSCAN": "10478", "SCANS": "10478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3191000000-d40a854958f46b51b401"}, "peaks": [[53.229198, 49.0], [59.012299, 70.0], [68.737099, 47.0], [69.287003, 48.0], [70.707703, 126.0], [77.113297, 44.0], [77.629501, 50.0], [79.955902, 113.0], [83.0121, 51.0], [93.033096, 64.0], [95.049103, 64.0], [96.779602, 49.0], [97.027802, 52.0], [99.007301, 86.0], [111.007103, 95.0], [137.809601, 49.0], [162.365601, 53.0], [163.037796, 50.0], [179.033997, 51.0], [191.033203, 131.0], [191.069397, 60.0], [203.033997, 159.0], [205.048996, 454.0], [233.0448, 357.0], [245.045105, 309.0], [255.319305, 43.0], [263.055511, 999.0], [267.181396, 51.0], [353.084503, 252.0], [353.125488, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:4 (delta mass: 82.3181 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.868000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6082:D1_A_02:scan:3246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332018", "EXTRACTSCAN": "10479", "SCANS": "10479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0251110090-597ba594e23729e9c028"}, "peaks": [[152.883301, 15.0], [152.995605, 41.0], [154.880295, 11.0], [165.040604, 167.0], [166.040207, 20.0], [167.037506, 18.0], [208.845093, 11.0], [221.154404, 22.0], [223.000793, 26.0], [223.028198, 133.0], [224.026901, 22.0], [225.024902, 27.0], [239.059296, 17.0], [241.011597, 149.0], [277.180389, 14.0], [283.263885, 157.0], [297.037598, 22.0], [297.046814, 19.0], [303.232605, 168.0], [303.579498, 14.0], [315.048309, 11.0], [419.2565, 107.0], [437.253815, 22.0], [439.225708, 11.0], [581.309326, 123.0], [599.319519, 29.0], [601.277588, 25.0], [655.421326, 81.0], [709.431213, 22.0], [714.054626, 13.0], [716.052917, 17.0], [788.074524, 11.0], [885.548889, 999.0], [909.548523, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 278.1157 Da; putative annotation: N/A; putative formula: C15H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098349_n:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332019", "EXTRACTSCAN": "10480", "SCANS": "10480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8290000000-80a4d3f82e3d85658afe"}, "peaks": [[55.368999, 68.0], [59.012501, 407.0], [71.012299, 248.0], [72.991699, 71.0], [85.028099, 125.0], [87.508301, 70.0], [89.023003, 282.0], [96.958504, 163.0], [99.043404, 78.0], [101.022697, 105.0], [118.177803, 80.0], [150.201904, 77.0], [175.096802, 139.0], [204.695007, 96.0], [265.070007, 94.0], [278.358307, 90.0], [280.096191, 239.0], [295.119202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332020", "EXTRACTSCAN": "10481", "SCANS": "10481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9730000000-33fdcaf009dc401e138d"}, "peaks": [[50.623901, 61.0], [59.0131, 156.0], [62.886799, 68.0], [64.006401, 65.0], [70.065399, 62.0], [71.013199, 182.0], [71.850403, 73.0], [72.735901, 73.0], [75.008202, 999.0], [75.265701, 65.0], [81.859001, 69.0], [87.008301, 111.0], [89.024002, 224.0], [91.104599, 81.0], [101.024399, 111.0], [101.7668, 73.0], [101.780403, 71.0], [103.003403, 71.0], [108.194397, 64.0], [110.394402, 86.0], [111.008698, 110.0], [113.0243, 172.0], [125.024399, 131.0], [126.236702, 80.0], [126.546997, 76.0], [127.040001, 129.0], [129.018997, 75.0], [131.735901, 71.0], [133.014404, 77.0], [136.985794, 93.0], [138.948807, 82.0], [149.369598, 77.0], [151.007004, 86.0], [154.996307, 82.0], [171.029495, 119.0], [187.225601, 81.0], [202.320404, 83.0], [206.862701, 75.0], [215.966995, 70.0], [237.061401, 596.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 208.0141 Da; putative annotation: N/A; putative formula: C6H9O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_F7_103:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332021", "EXTRACTSCAN": "10482", "SCANS": "10482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-9506000000-ea3c285d0b149c6b3858"}, "peaks": [[50.826801, 89.0], [58.554501, 99.0], [59.013, 599.0], [61.987598, 217.0], [65.882103, 96.0], [71.0131, 335.0], [85.029297, 160.0], [89.023903, 367.0], [93.042503, 113.0], [98.051498, 108.0], [101.024101, 291.0], [113.764503, 102.0], [122.969902, 123.0], [145.062393, 118.0], [150.712006, 101.0], [151.061203, 327.0], [179.057602, 132.0], [188.657394, 101.0], [196.149094, 113.0], [230.468597, 105.0], [313.11441, 999.0], [315.168488, 127.0], [359.076294, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_505:scan:6233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332022", "EXTRACTSCAN": "10483", "SCANS": "10483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5900000000-69e2a68112055ff8cec3"}, "peaks": [[51.4034, 35.0], [65.733101, 49.0], [71.013397, 438.0], [84.021599, 42.0], [84.695503, 41.0], [143.035095, 999.0], [182.955399, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 74.0851 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:18_b1t2_wt:scan:1460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332023", "EXTRACTSCAN": "10484", "SCANS": "10484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390000000-1919f3091fceb874c2f2"}, "peaks": [[65.0495, 32.0], [87.891403, 22.0], [88.039497, 31.0], [89.587303, 23.0], [116.049698, 29.0], [116.233902, 32.0], [117.033401, 51.0], [121.076302, 48.0], [127.8414, 28.0], [145.076004, 32.0], [150.103897, 44.0], [156.085205, 26.0], [160.076996, 56.0], [161.060394, 63.0], [186.055496, 112.0], [204.066193, 999.0], [215.4263, 26.0], [216.069901, 26.0], [233.003998, 36.0], [234.160995, 74.0], [278.152893, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 232.167 Da; putative annotation: N/A; putative formula: C12H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332024", "EXTRACTSCAN": "10485", "SCANS": "10485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9220300000-e291eb550d04cfa798bb"}, "peaks": [[57.033199, 140.0], [59.012402, 494.0], [71.012398, 458.0], [72.991699, 184.0], [73.028, 108.0], [75.007301, 634.0], [75.714302, 101.0], [85.023697, 130.0], [85.028099, 927.0], [87.007301, 224.0], [95.012703, 137.0], [99.4086, 107.0], [113.022903, 658.0], [119.893997, 124.0], [175.023697, 151.0], [184.920502, 119.0], [213.149704, 195.0], [226.5103, 134.0], [231.159897, 736.0], [278.092712, 105.0], [407.136414, 249.0], [407.192413, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:2456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332025", "EXTRACTSCAN": "10486", "SCANS": "10486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3930000000-261ac515b5003827831c"}, "peaks": [[52.396702, 50.0], [57.770599, 48.0], [62.417198, 48.0], [69.622101, 46.0], [70.726997, 122.0], [72.225601, 58.0], [75.632202, 50.0], [79.054001, 53.0], [81.033501, 49.0], [87.982002, 60.0], [93.032997, 66.0], [96.780296, 56.0], [97.766899, 46.0], [107.048698, 65.0], [108.020897, 54.0], [121.027802, 100.0], [123.043602, 233.0], [123.080002, 51.0], [151.038895, 999.0], [169.049103, 148.0], [183.153595, 65.0], [191.069, 67.0], [193.049103, 74.0], [207.063599, 58.0], [251.872803, 53.0], [253.071396, 539.0], [253.098907, 57.0], [253.1073, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 88.9722 Da; putative annotation: N/A; putative formula: C5H-1NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-15V:scan:2081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332026", "EXTRACTSCAN": "10487", "SCANS": "10487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1930000000-180a82fa6fc960388b02"}, "peaks": [[59.0214, 33.0], [71.021103, 143.0], [73.033501, 89.0], [85.033997, 48.0], [89.026199, 49.0], [101.023804, 200.0], [101.035004, 39.0], [113.026299, 208.0], [143.036896, 57.0], [159.029099, 188.0], [161.045395, 999.0], [161.064606, 34.0], [179.064896, 47.0], [206.025894, 56.0], [250.017303, 275.0], [250.064301, 41.0], [250.149399, 221.0], [250.316498, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381180-01!3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid (delta mass: 228.1371 Da; putative annotation: N/A; putative formula: C13H24O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.517000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:18398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332027", "EXTRACTSCAN": "10488", "SCANS": "10488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0192010000-d3b954f831761aecbf3f"}, "peaks": [[59.0168, 61.0], [99.084801, 13.0], [183.133194, 26.0], [185.1185, 202.0], [203.127304, 999.0], [203.213303, 15.0], [204.133301, 28.0], [245.136902, 97.0], [255.237595, 39.0], [353.236511, 37.0], [354.238098, 18.0], [371.25119, 100.0], [372.258789, 13.0], [389.251709, 128.0], [474.2677, 42.0], [476.267212, 21.0], [575.379883, 222.0], [803.496216, 18.0], [803.519775, 28.0], [803.548218, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 114.0311 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_20:scan:332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332028", "EXTRACTSCAN": "10489", "SCANS": "10489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nua-9730000000-0d78672ca40a24e7402d"}, "peaks": [[52.4193, 95.0], [55.017899, 100.0], [57.033298, 146.0], [59.012798, 999.0], [69.0336, 190.0], [71.012802, 906.0], [71.932899, 98.0], [73.028397, 212.0], [80.964104, 474.0], [81.0336, 125.0], [83.012604, 470.0], [83.806198, 106.0], [84.498001, 110.0], [85.028503, 533.0], [87.0075, 250.0], [89.023697, 530.0], [97.028198, 142.0], [99.007797, 213.0], [101.0233, 708.0], [104.150803, 92.0], [109.028397, 196.0], [109.846298, 98.0], [111.007797, 711.0], [111.044197, 158.0], [112.038803, 111.0], [113.023201, 373.0], [125.023201, 204.0], [129.018402, 179.0], [136.038895, 111.0], [140.034195, 318.0], [143.033997, 178.0], [153.0177, 118.0], [163.060501, 430.0], [164.071594, 182.0], [190.086594, 181.0], [191.107193, 113.0], [220.625504, 374.0], [220.651505, 177.0], [233.088806, 153.0], [251.103607, 302.0], [263.072693, 107.0], [295.055389, 178.0], [295.094208, 664.0], [295.129486, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 654.1767 Da; putative annotation: N/A; putative formula: C35H31N2O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332029", "EXTRACTSCAN": "10490", "SCANS": "10490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h50-5910000000-774cb8a522ad58e022d8"}, "peaks": [[59.0098, 28.0], [59.012501, 316.0], [71.012398, 470.0], [73.028198, 87.0], [78.957298, 20.0], [83.012299, 22.0], [85.028, 165.0], [87.007004, 79.0], [87.5019, 20.0], [89.022903, 999.0], [91.800301, 21.0], [95.0121, 24.0], [97.028198, 25.0], [99.007202, 82.0], [101.016197, 20.0], [101.023003, 595.0], [110.983597, 20.0], [113.023003, 640.0], [113.031097, 19.0], [119.025101, 21.0], [119.0336, 328.0], [121.530701, 19.0], [125.023003, 247.0], [131.033707, 205.0], [143.033997, 144.0], [149.044296, 369.0], [161.044495, 322.0], [167.033005, 20.0], [179.054901, 500.0], [181.744797, 19.0], [185.021606, 31.0], [191.055099, 139.0], [221.065994, 331.0], [233.065994, 22.0], [263.077789, 46.0], [293.089111, 22.0], [300.106293, 21.0], [300.607788, 20.0], [311.097412, 32.0], [323.098206, 30.0], [353.108398, 157.0], [361.729187, 21.0], [383.118713, 113.0], [408.215302, 20.0], [515.161987, 106.0], [545.168823, 22.0], [587.329895, 20.0], [670.135315, 23.0], [677.218628, 35.0], [737.134705, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 412.2093 Da; putative annotation: N/A; putative formula: C21H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64RM_BESC-845-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run829:scan:1506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332030", "EXTRACTSCAN": "10491", "SCANS": "10491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-3911010000-9cebae4bf982234ad196"}, "peaks": [[51.043301, 12.0], [59.013199, 235.0], [62.009399, 13.0], [63.361198, 13.0], [71.013397, 148.0], [72.499702, 12.0], [72.9925, 34.0], [73.029198, 83.0], [85.028999, 48.0], [89.0242, 177.0], [101.024399, 444.0], [103.0401, 159.0], [113.024696, 24.0], [117.506798, 16.0], [119.034698, 92.0], [120.080704, 15.0], [126.763, 14.0], [131.034805, 45.0], [143.034805, 69.0], [145.050797, 73.0], [163.061295, 999.0], [205.071899, 148.0], [235.083099, 19.0], [265.092712, 177.0], [296.482513, 16.0], [301.108795, 46.0], [307.105194, 28.0], [325.113892, 291.0], [327.085999, 15.0], [365.553894, 18.0], [500.526489, 18.0], [575.178772, 32.0], [575.268311, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Ser (delta mass: 234.082 Da; putative annotation: N/A; putative formula: C4H10N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:1971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332031", "EXTRACTSCAN": "10492", "SCANS": "10492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0390000000-e78e6724768e973b648b"}, "peaks": [[104.032501, 68.0], [104.042198, 16.0], [128.036102, 212.0], [141.062302, 28.0], [171.0811, 46.0], [185.058304, 64.0], [197.067505, 33.0], [215.066696, 127.0], [215.097107, 35.0], [215.105804, 12.0], [233.077698, 999.0], [467.163788, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 84.057 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0113_2:scan:612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332032", "EXTRACTSCAN": "10493", "SCANS": "10493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1910000000-55754700e1eb5636c78a"}, "peaks": [[57.033298, 11.0], [65.002098, 91.0], [83.012604, 89.0], [99.0802, 34.0], [123.043999, 50.0], [123.080399, 40.0], [125.0233, 999.0], [125.047401, 15.0], [126.026604, 30.0], [137.059799, 24.0], [141.090897, 29.0], [164.079102, 26.0], [165.091202, 145.0], [165.127701, 18.0], [167.070602, 12.0], [209.081406, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_179NEG:scan:4629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332033", "EXTRACTSCAN": "10494", "SCANS": "10494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1490000000-3ebd8c5cd79d370d06c3"}, "peaks": [[57.8283, 31.0], [64.258003, 34.0], [77.971901, 28.0], [83.5858, 32.0], [89.629898, 28.0], [91.051598, 42.0], [106.926804, 29.0], [117.149597, 28.0], [122.036797, 30.0], [125.397003, 34.0], [129.799896, 32.0], [132.423996, 32.0], [144.817902, 32.0], [148.776093, 50.0], [148.782593, 47.0], [148.796799, 62.0], [148.804306, 61.0], [148.811295, 42.0], [148.818604, 38.0], [151.925003, 36.0], [158.062698, 159.0], [173.474701, 34.0], [179.851501, 31.0], [186.057907, 70.0], [187.619995, 30.0], [204.068802, 999.0], [226.0513, 240.0], [272.057404, 276.0], [273.724487, 35.0], [275.379608, 32.0], [282.552704, 31.0], [294.037903, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of curcumin CollisionEnergy:102040 (delta mass: 350.1161 Da; putative annotation: curcumin CollisionEnergy:102040; putative formula: C21H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332034", "EXTRACTSCAN": "10495", "SCANS": "10495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-0923000000-a92060944891ab70b10f"}, "peaks": [[51.740398, 77.0], [72.913696, 64.0], [74.775299, 78.0], [84.5233, 77.0], [119.049004, 579.0], [134.036301, 326.0], [143.049393, 308.0], [145.028702, 625.0], [149.059998, 960.0], [158.036407, 193.0], [160.0159, 195.0], [173.059998, 894.0], [174.508194, 87.0], [175.039001, 734.0], [187.039703, 350.0], [202.025894, 118.0], [206.934204, 80.0], [217.050797, 999.0], [230.942093, 87.0], [305.118591, 139.0], [337.109802, 261.0], [349.1091, 579.0], [367.118896, 196.0], [369.839813, 83.0], [379.118896, 536.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 324.1063 Da; putative annotation: MALTOSE; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096815_n:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332035", "EXTRACTSCAN": "10496", "SCANS": "10496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9500000000-99eaa3fba0b522bb4736"}, "peaks": [[53.971401, 76.0], [59.012299, 265.0], [59.066799, 66.0], [62.686001, 66.0], [71.012398, 372.0], [73.028, 281.0], [74.366096, 66.0], [75.007301, 999.0], [82.230003, 74.0], [83.012299, 172.0], [85.028198, 131.0], [86.002403, 76.0], [86.825897, 71.0], [87.007103, 112.0], [89.022903, 547.0], [91.277199, 90.0], [96.958702, 581.0], [96.968498, 108.0], [97.027802, 88.0], [99.007599, 89.0], [101.023003, 512.0], [105.017799, 146.0], [113.023102, 219.0], [129.018402, 212.0], [131.033798, 99.0], [139.487793, 85.0], [145.013397, 120.0], [159.029099, 104.0], [160.546494, 76.0], [161.044907, 120.0], [176.899506, 115.0], [177.039703, 741.0], [177.076004, 127.0], [180.8367, 83.0], [190.252502, 76.0], [221.066299, 129.0], [249.410995, 83.0], [322.269897, 98.0], [360.408295, 99.0], [363.776703, 95.0], [519.15918, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 250.0686 Da; putative annotation: 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid; putative formula: C9H14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:5721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332036", "EXTRACTSCAN": "10497", "SCANS": "10497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9513030000-fe498986e125bb9b2ce4"}, "peaks": [[59.013199, 32.0], [69.292397, 13.0], [71.013298, 67.0], [73.028999, 18.0], [79.971199, 12.0], [87.0084, 999.0], [89.024002, 147.0], [97.029503, 22.0], [99.4608, 14.0], [101.0243, 186.0], [113.0243, 59.0], [119.034401, 73.0], [131.035294, 22.0], [143.034805, 29.0], [161.045502, 162.0], [179.056, 298.0], [221.066895, 126.0], [246.996902, 15.0], [277.212402, 21.0], [281.088715, 29.0], [316.014008, 14.0], [323.098297, 49.0], [341.108612, 250.0], [383.119598, 133.0], [443.141907, 46.0], [503.161713, 148.0], [506.3974, 18.0], [591.177612, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 102.0302 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:2932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332037", "EXTRACTSCAN": "10498", "SCANS": "10498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9640000000-135f5b242fab7504f330"}, "peaks": [[59.012402, 999.0], [60.015598, 104.0], [70.786797, 41.0], [71.012398, 267.0], [75.007301, 82.0], [78.957397, 167.0], [79.955704, 58.0], [85.027901, 83.0], [89.022903, 335.0], [96.958504, 274.0], [96.967697, 194.0], [101.022598, 254.0], [103.038696, 65.0], [104.9263, 38.0], [107.342102, 50.0], [112.983299, 44.0], [113.022903, 144.0], [116.783302, 38.0], [119.032997, 122.0], [122.022598, 80.0], [124.005501, 86.0], [134.022598, 52.0], [145.048904, 455.0], [151.024597, 70.0], [161.343094, 40.0], [183.025803, 238.0], [196.894302, 42.0], [205.009399, 44.0], [205.915802, 152.0], [220.974197, 73.0], [221.982803, 45.0], [223.5056, 68.0], [223.926102, 132.0], [233.978104, 72.0], [264.849396, 57.0], [264.965912, 52.0], [264.994904, 57.0], [265.025513, 124.0], [265.090607, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 365.1321 Da; putative annotation: N-Acetyl-D-lactosamine; putative formula: C14H23NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332038", "EXTRACTSCAN": "10499", "SCANS": "10499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4913000000-2b652f73782a2a038250"}, "peaks": [[50.625099, 20.0], [52.568401, 20.0], [55.017899, 26.0], [58.3466, 20.0], [59.012699, 312.0], [65.132401, 24.0], [71.012604, 136.0], [72.992104, 74.0], [73.028397, 143.0], [81.558899, 21.0], [82.5019, 20.0], [83.012802, 55.0], [85.028397, 168.0], [87.007698, 246.0], [89.023201, 125.0], [95.012802, 39.0], [95.730797, 25.0], [98.8535, 21.0], [99.007698, 37.0], [100.039299, 401.0], [101.0233, 352.0], [109.176804, 24.0], [113.0233, 648.0], [114.467903, 20.0], [119.033897, 393.0], [125.023499, 32.0], [129.018402, 47.0], [131.033997, 278.0], [142.050003, 85.0], [157.013504, 134.0], [161.044693, 59.0], [175.024002, 404.0], [179.055298, 72.0], [254.104797, 24.0], [278.245392, 22.0], [293.087708, 376.0], [337.076996, 999.0], [340.475708, 23.0], [505.127289, 22.0], [527.963684, 26.0], [553.629272, 23.0], [558.167786, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 135.9346 Da; putative annotation: N/A; putative formula: N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.970000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:4604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332039", "EXTRACTSCAN": "10500", "SCANS": "10500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-7900000000-0e0f263997a457725aa2"}, "peaks": [[59.0131, 105.0], [59.0135, 130.0], [59.013901, 95.0], [71.012497, 170.0], [71.013, 297.0], [71.013603, 398.0], [71.014198, 320.0], [71.014702, 186.0], [72.9916, 187.0], [72.992203, 350.0], [72.992798, 503.0], [72.993401, 445.0], [72.994003, 270.0], [72.994598, 107.0], [78.958603, 124.0], [78.959297, 132.0], [78.9599, 84.0], [85.028, 122.0], [85.028702, 226.0], [85.029404, 317.0], [85.030197, 268.0], [85.030899, 159.0], [89.0233, 83.0], [89.024101, 128.0], [89.024902, 125.0], [101.024002, 118.0], [101.025002, 123.0], [101.026001, 79.0], [103.002701, 120.0], [103.0037, 167.0], [103.0047, 136.0], [103.005699, 78.0], [113.022202, 171.0], [113.0233, 308.0], [113.024498, 426.0], [113.025597, 357.0], [113.026703, 213.0], [113.027901, 80.0], [131.033295, 80.0], [131.034698, 117.0], [131.036194, 107.0], [192.9534, 83.0], [192.955902, 86.0], [193.026993, 88.0], [193.029602, 328.0], [193.032104, 660.0], [193.034607, 999.0], [193.037201, 950.0], [193.039703, 600.0], [193.042297, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 222.3353 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332040", "EXTRACTSCAN": "10501", "SCANS": "10501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3900000000-2ff244a2bb34f6850b4e"}, "peaks": [[57.034302, 50.0], [59.013599, 149.0], [71.013702, 88.0], [72.992996, 116.0], [73.029297, 27.0], [75.008698, 51.0], [85.029404, 294.0], [87.008698, 25.0], [89.0243, 99.0], [95.013702, 103.0], [99.008698, 76.0], [101.0242, 46.0], [103.003601, 154.0], [113.024399, 999.0], [115.003799, 30.0], [117.019501, 39.0], [119.050102, 12.0], [129.019302, 49.0], [131.034805, 99.0], [133.014206, 39.0], [133.065796, 328.0], [157.013901, 39.0], [163.024506, 18.0], [175.024704, 264.0], [193.035202, 875.0], [221.1185, 87.0], [397.147797, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-acetylpadmatin (delta mass: 720.1683 Da; putative annotation: N/A; putative formula: C34H36N6O4S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1079.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_BA9_01_3325:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332041", "EXTRACTSCAN": "10502", "SCANS": "10502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0869000000-b8b2080670a021099e87"}, "peaks": [[91.017502, 19.0], [121.028603, 65.0], [123.046303, 40.0], [139.042297, 172.0], [145.033493, 15.0], [147.045807, 34.0], [149.025299, 81.0], [150.030807, 38.0], [151.039703, 28.0], [154.025299, 14.0], [165.020798, 422.0], [165.055099, 44.0], [166.027298, 75.0], [167.035904, 104.0], [175.039993, 40.0], [179.000702, 109.0], [181.051102, 22.0], [191.030502, 23.0], [192.037399, 16.0], [193.016998, 346.0], [193.051804, 47.0], [194.022507, 90.0], [195.030807, 252.0], [200.059799, 16.0], [213.054596, 16.0], [223.039703, 23.0], [227.059204, 24.0], [240.050003, 79.0], [255.069794, 66.0], [256.037506, 46.0], [257.039215, 14.0], [271.061005, 21.0], [284.035797, 241.0], [289.071411, 350.0], [290.076111, 18.0], [298.059387, 18.0], [299.057495, 657.0], [300.062408, 110.0], [315.05719, 26.0], [316.051514, 28.0], [317.067291, 999.0], [318.070312, 136.0], [319.064789, 15.0], [323.054413, 18.0], [331.088898, 21.0], [341.067505, 182.0], [357.064514, 78.0], [358.091614, 14.0], [359.078186, 448.0], [360.084808, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 54.01 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332042", "EXTRACTSCAN": "10503", "SCANS": "10503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9110000000-55a76b9ea700b8c41535"}, "peaks": [[55.017601, 83.0], [58.0047, 69.0], [59.012501, 999.0], [64.654999, 52.0], [69.033203, 53.0], [70.092201, 101.0], [70.0961, 120.0], [71.012398, 575.0], [72.991699, 244.0], [73.028198, 383.0], [76.189499, 56.0], [78.957497, 115.0], [79.956001, 180.0], [80.963699, 299.0], [82.623199, 52.0], [83.012398, 172.0], [85.028198, 348.0], [87.007401, 92.0], [89.022797, 90.0], [91.077003, 51.0], [96.778099, 69.0], [99.007301, 78.0], [101.023003, 713.0], [107.6894, 48.0], [113.023003, 122.0], [121.028801, 60.0], [216.912704, 85.0], [235.023605, 336.0], [235.045395, 89.0], [235.081497, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 369.9935 Da; putative annotation: N/A; putative formula: C10H11O13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:1159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332043", "EXTRACTSCAN": "10504", "SCANS": "10504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5559200000-0f17296dba8f3772cd49"}, "peaks": [[51.152901, 26.0], [56.614799, 27.0], [59.013199, 159.0], [69.349602, 27.0], [71.013397, 168.0], [75.058601, 30.0], [85.029198, 38.0], [87.0084, 36.0], [89.024101, 350.0], [101.0243, 139.0], [107.892502, 29.0], [113.024498, 101.0], [119.034798, 56.0], [137.952103, 30.0], [143.035202, 55.0], [161.0457, 76.0], [163.946198, 33.0], [169.859604, 30.0], [179.056, 213.0], [193.488403, 29.0], [194.357193, 36.0], [201.541504, 30.0], [208.067001, 30.0], [212.477005, 35.0], [221.066605, 76.0], [223.5, 31.0], [249.040207, 46.0], [252.688095, 35.0], [267.968109, 31.0], [275.020111, 430.0], [279.680908, 47.0], [289.756989, 34.0], [300.998901, 999.0], [301.015289, 62.0], [302.002106, 213.0], [322.981812, 56.0], [377.332397, 36.0], [481.061401, 256.0], [482.066589, 74.0], [503.160004, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 210.0739 Da; putative annotation: N/A; putative formula: C7H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:7933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332044", "EXTRACTSCAN": "10505", "SCANS": "10505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-5918000000-03bc10b07a401ae8212a"}, "peaks": [[52.405602, 65.0], [54.128899, 70.0], [54.993801, 73.0], [56.5868, 82.0], [57.108398, 83.0], [59.013199, 135.0], [59.4702, 72.0], [67.9161, 93.0], [68.758102, 86.0], [73.697098, 93.0], [83.049896, 228.0], [87.856697, 120.0], [89.0242, 150.0], [91.9132, 393.0], [101.0243, 194.0], [121.029503, 358.0], [125.024498, 386.0], [147.045197, 99.0], [165.055603, 333.0], [166.059402, 101.0], [166.158203, 93.0], [166.998596, 138.0], [169.014297, 742.0], [170.940201, 125.0], [179.071304, 235.0], [205.086594, 514.0], [224.974304, 101.0], [301.000305, 99.0], [312.864105, 107.0], [322.981903, 119.0], [327.123993, 999.0], [345.134613, 337.0], [348.791595, 116.0], [355.118988, 171.0], [373.873993, 96.0], [380.489594, 126.0], [387.144287, 281.0], [399.430695, 100.0], [419.455292, 111.0], [451.597687, 110.0], [503.911499, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 160.0373 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332045", "EXTRACTSCAN": "10506", "SCANS": "10506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9733000000-cea80404d6d19eac33ab"}, "peaks": [[57.033699, 74.0], [59.012798, 934.0], [71.012703, 522.0], [72.991997, 95.0], [73.028503, 173.0], [75.007698, 659.0], [75.953697, 82.0], [78.957901, 260.0], [83.012703, 123.0], [85.028503, 348.0], [87.007698, 120.0], [89.023399, 744.0], [97.028503, 96.0], [101.0233, 349.0], [111.008003, 501.0], [113.023102, 259.0], [114.054298, 78.0], [114.829201, 84.0], [117.018402, 157.0], [119.033997, 164.0], [127.0504, 105.0], [128.0345, 94.0], [129.017807, 254.0], [131.034103, 218.0], [136.723007, 80.0], [141.018295, 153.0], [147.028702, 181.0], [149.044495, 123.0], [158.924393, 169.0], [161.044403, 260.0], [163.059998, 192.0], [195.050705, 130.0], [211.036194, 86.0], [222.808197, 87.0], [223.082306, 86.0], [241.011597, 999.0], [279.071014, 265.0], [293.087494, 221.0], [306.208099, 84.0], [316.887909, 77.0], [320.976593, 146.0], [338.988708, 453.0], [339.091003, 672.0], [339.166687, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 154.0994 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H9:scan:806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332046", "EXTRACTSCAN": "10507", "SCANS": "10507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-062c-9883000000-31dfe8fde932425e3a33"}, "peaks": [[50.913502, 110.0], [55.090099, 106.0], [59.0131, 999.0], [72.992599, 183.0], [73.028503, 179.0], [73.444199, 127.0], [75.008003, 154.0], [85.028999, 190.0], [95.0504, 132.0], [99.008598, 440.0], [99.045097, 143.0], [101.024498, 185.0], [111.081497, 340.0], [134.9478, 148.0], [151.077103, 187.0], [171.102997, 365.0], [173.081696, 882.0], [181.123398, 371.0], [202.429001, 142.0], [207.1035, 261.0], [211.133606, 227.0], [217.437302, 148.0], [219.735001, 141.0], [225.114105, 756.0], [243.124298, 630.0], [268.204712, 162.0], [273.207092, 256.0], [317.064606, 186.0], [317.161804, 428.0], [317.197815, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 525.4428 Da; putative annotation: N/A; putative formula: C30H60N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.488000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:4926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332047", "EXTRACTSCAN": "10508", "SCANS": "10508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-689c53e9be80c9cdff81"}, "peaks": [[59.0131, 10.0], [71.010498, 45.0], [72.014702, 10.0], [73.026001, 48.0], [74.032303, 10.0], [81.028297, 10.0], [83.0112, 16.0], [84.0168, 10.0], [87.003098, 10.0], [89.020302, 95.0], [90.026901, 10.0], [91.0271, 16.0], [97.026497, 71.0], [98.0327, 16.0], [101.021797, 226.0], [102.024399, 88.0], [103.027603, 16.0], [113.021797, 51.0], [114.023499, 10.0], [115.038696, 32.0], [116.041801, 16.0], [119.034103, 21.0], [125.026199, 10.0], [131.033493, 10.0], [133.037598, 10.0], [143.031998, 190.0], [144.033798, 84.0], [145.037399, 26.0], [146.041107, 10.0], [149.042099, 21.0], [160.550598, 21.0], [161.042496, 999.0], [162.046295, 388.0], [163.047897, 267.0], [164.054398, 111.0], [179.054703, 344.0], [180.056595, 147.0], [181.055496, 122.0], [182.066696, 33.0], [263.074188, 84.0], [264.078186, 78.0], [265.088593, 34.0], [266.089386, 21.0], [281.09549, 10.0], [282.085999, 21.0], [283.104187, 10.0], [341.104095, 35.0], [342.106689, 40.0], [343.110809, 51.0], [344.1138, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 106.046 Da; putative annotation: N/A; putative formula: CH6N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_96RM_GW-9591-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run800:scan:1833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332048", "EXTRACTSCAN": "10509", "SCANS": "10509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910000000-7d2b7632936818974db2"}, "peaks": [[108.034698, 102.0], [122.045998, 18.0], [124.0616, 305.0], [151.044205, 32.0], [169.054703, 999.0], [169.063293, 17.0], [169.067703, 19.0], [202.078796, 63.0], [202.095795, 16.0], [257.08609, 35.0], [275.09671, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 430.1835 Da; putative annotation: N/A; putative formula: C18H26N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332049", "EXTRACTSCAN": "10510", "SCANS": "10510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9761000000-39b17a7c2fbb6d7bac85"}, "peaks": [[58.004601, 22.0], [59.012501, 646.0], [71.012398, 482.0], [72.991501, 37.0], [73.028099, 88.0], [75.007103, 15.0], [83.012299, 35.0], [85.028, 102.0], [87.007301, 75.0], [89.023003, 999.0], [91.7994, 36.0], [95.012299, 21.0], [97.027802, 22.0], [99.007401, 38.0], [101.016197, 20.0], [101.023003, 593.0], [101.0299, 17.0], [109.027802, 17.0], [113.023003, 339.0], [119.025002, 15.0], [119.0336, 420.0], [125.023003, 49.0], [131.033493, 55.0], [135.043793, 42.0], [143.033401, 75.0], [149.044403, 28.0], [151.038895, 25.0], [161.023499, 89.0], [161.044403, 111.0], [179.033707, 18.0], [179.036102, 19.0], [179.054901, 312.0], [203.054901, 48.0], [207.102203, 28.0], [221.065903, 479.0], [243.030701, 17.0], [255.029404, 54.0], [263.077393, 20.0], [271.025085, 89.0], [284.032501, 201.0], [284.061798, 19.0], [285.0401, 809.0], [285.092896, 19.0], [286.042908, 55.0], [299.993011, 17.0], [300.027313, 380.0], [301.034302, 64.0], [531.207214, 148.0], [532.209473, 17.0], [609.146118, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 150.0521 Da; putative annotation: N/A; putative formula: C2H2N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098453_n:scan:856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332050", "EXTRACTSCAN": "10511", "SCANS": "10511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9124000000-ca4f0201d9d09caa6f64"}, "peaks": [[52.505001, 153.0], [55.285801, 173.0], [59.012199, 651.0], [60.402802, 167.0], [71.012299, 556.0], [80.245796, 163.0], [83.376099, 163.0], [89.023201, 999.0], [91.2397, 153.0], [97.799797, 152.0], [110.541, 163.0], [110.871399, 164.0], [195.066605, 219.0], [228.680603, 216.0], [261.404205, 199.0], [269.017487, 248.0], [289.073395, 219.0], [339.08371, 232.0], [354.110504, 591.0], [369.134888, 979.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 245.8549 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.911000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096936_n:scan:103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332051", "EXTRACTSCAN": "10512", "SCANS": "10512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a71-9721000000-81410bcb0b0c6ea6e9e7"}, "peaks": [[52.261101, 102.0], [59.012402, 381.0], [70.794502, 113.0], [71.012497, 560.0], [72.991501, 247.0], [73.027901, 290.0], [73.362701, 118.0], [75.007301, 589.0], [85.027901, 190.0], [87.007202, 185.0], [89.023102, 391.0], [92.926498, 120.0], [93.026299, 136.0], [95.504601, 135.0], [96.958603, 999.0], [101.023201, 351.0], [105.018097, 148.0], [112.984497, 129.0], [113.023102, 258.0], [119.033897, 334.0], [125.022903, 114.0], [128.033905, 173.0], [129.018097, 294.0], [131.034302, 191.0], [132.823593, 111.0], [143.033997, 241.0], [158.933594, 138.0], [158.977997, 211.0], [161.044693, 269.0], [174.955002, 254.0], [186.929092, 415.0], [195.050705, 211.0], [202.058701, 133.0], [205.052094, 143.0], [208.380798, 123.0], [221.066406, 290.0], [254.918503, 163.0], [260.87561, 253.0], [269.069, 130.0], [276.849915, 236.0], [357.105408, 975.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 682.3794 Da; putative annotation: N/A; putative formula: C34H58N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:13064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332052", "EXTRACTSCAN": "10513", "SCANS": "10513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0np0-8921000000-795c2dca808610f3572b"}, "peaks": [[50.240799, 71.0], [51.021099, 90.0], [59.013199, 635.0], [71.013199, 463.0], [73.0289, 120.0], [76.951599, 86.0], [83.013298, 103.0], [85.029198, 138.0], [87.008499, 199.0], [87.807999, 90.0], [89.024101, 999.0], [94.8507, 80.0], [97.029198, 151.0], [101.0242, 762.0], [112.985497, 366.0], [113.0243, 527.0], [119.035004, 209.0], [119.876198, 100.0], [125.0243, 289.0], [131.034897, 142.0], [135.758301, 80.0], [143.034698, 172.0], [146.347107, 85.0], [153.343597, 87.0], [156.468201, 102.0], [161.045502, 265.0], [179.056, 310.0], [193.010803, 96.0], [210.860306, 102.0], [225.438293, 107.0], [235.082596, 149.0], [235.516998, 99.0], [255.232697, 443.0], [261.71109, 88.0], [277.215393, 139.0], [309.745392, 90.0], [331.084686, 106.0], [358.205414, 101.0], [397.131989, 122.0], [446.5914, 121.0], [581.874512, 100.0], [647.724426, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0\u02db,\u0105?.0?,?.0\u0105?,\u02db?]henicosa-2(10),4(9),5,7,15-pentaen-14-one (delta mass: 544.2295 Da; putative annotation: N/A; putative formula: C26H28N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1041.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8494:scan:354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332053", "EXTRACTSCAN": "10514", "SCANS": "10514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0294600000-0fd970eb91282da30d42"}, "peaks": [[113.026001, 12.0], [119.035301, 13.0], [122.0252, 33.0], [169.077103, 218.0], [174.056198, 27.0], [179.057404, 25.0], [221.108795, 15.0], [235.088303, 31.0], [237.104507, 11.0], [265.098785, 999.0], [266.100891, 53.0], [275.119904, 10.0], [317.129913, 444.0], [318.133087, 41.0], [335.141205, 43.0], [377.153503, 12.0], [497.193512, 716.0], [498.196808, 98.0], [543.202209, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 164.0682 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:1280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332054", "EXTRACTSCAN": "10515", "SCANS": "10515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-5940000000-dc7be0863541a263b607"}, "peaks": [[53.914299, 57.0], [55.881401, 64.0], [59.0131, 347.0], [61.431099, 70.0], [71.013298, 334.0], [81.571503, 70.0], [85.028999, 112.0], [87.0084, 127.0], [89.024101, 559.0], [91.913399, 181.0], [98.172302, 92.0], [101.0243, 408.0], [111.008797, 298.0], [113.024498, 255.0], [114.307198, 78.0], [119.035004, 247.0], [135.066498, 116.0], [142.966293, 83.0], [143.035004, 189.0], [144.319504, 69.0], [161.045502, 146.0], [168.248001, 83.0], [174.305801, 75.0], [179.056107, 290.0], [180.066193, 362.0], [191.019501, 397.0], [193.908798, 87.0], [205.785202, 89.0], [210.9543, 243.0], [291.705414, 92.0], [296.954498, 132.0], [297.118896, 999.0], [298.123199, 143.0], [332.289886, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.beta.-Naltrexol (delta mass: 90.0235 Da; putative annotation: N/A; putative formula: C3H7OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:4102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332055", "EXTRACTSCAN": "10516", "SCANS": "10516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fef-0398300000-12ede1d6d7cda7d5c356"}, "peaks": [[59.013302, 48.0], [116.016197, 54.0], [122.050903, 28.0], [123.056297, 60.0], [124.007202, 84.0], [128.033203, 38.0], [131.065704, 38.0], [145.097198, 50.0], [147.055496, 30.0], [148.045303, 41.0], [162.050507, 32.0], [178.053604, 67.0], [184.103394, 45.0], [190.134506, 12.0], [199.081604, 89.0], [208.144699, 72.0], [219.116806, 50.0], [220.145004, 12.0], [224.139694, 263.0], [232.147293, 115.0], [238.151901, 78.0], [240.135193, 13.0], [250.160797, 13.0], [252.135498, 698.0], [252.153595, 40.0], [257.124512, 27.0], [270.156708, 55.0], [288.130615, 43.0], [298.17041, 72.0], [306.146606, 44.0], [324.157501, 302.0], [341.115906, 31.0], [342.166504, 999.0], [344.111511, 16.0], [352.185791, 47.0], [372.118988, 32.0], [388.110992, 49.0], [414.19751, 26.0], [432.122101, 104.0], [432.141693, 52.0], [432.158508, 17.0], [432.19281, 183.0], [432.22171, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 313.0895 Da; putative annotation: N/A; putative formula: C9H7N13O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:3681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332056", "EXTRACTSCAN": "10517", "SCANS": "10517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-4903000000-045174dbee7ae6b9748c"}, "peaks": [[52.118198, 18.0], [57.0331, 25.0], [59.012402, 218.0], [71.012299, 152.0], [72.991501, 22.0], [75.007301, 106.0], [85.027901, 382.0], [87.007103, 61.0], [89.022797, 29.0], [95.012199, 137.0], [97.027901, 47.0], [98.735901, 19.0], [99.007004, 172.0], [103.002098, 78.0], [111.006798, 20.0], [113.022598, 999.0], [113.9086, 31.0], [115.001701, 52.0], [117.017601, 72.0], [125.022499, 308.0], [128.0336, 52.0], [129.0177, 60.0], [134.045197, 38.0], [141.655197, 20.0], [147.043503, 95.0], [164.069901, 584.0], [175.022903, 237.0], [197.004395, 23.0], [222.716599, 28.0], [238.114197, 17.0], [256.094696, 23.0], [300.493286, 20.0], [301.053314, 825.0], [312.083801, 52.0], [323.036011, 160.0], [356.025391, 19.0], [378.633087, 18.0], [430.202911, 23.0], [488.116089, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitamin C - 40.0 eV (delta mass: 81.9652 Da; putative annotation: N/A; putative formula: C2H-2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:7525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332057", "EXTRACTSCAN": "10518", "SCANS": "10518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-6910000000-4410fd6eae67e525dd85"}, "peaks": [[59.012798, 51.0], [59.013302, 61.0], [59.013699, 51.0], [71.012299, 119.0], [71.012901, 221.0], [71.013496, 312.0], [71.014, 262.0], [71.014603, 154.0], [71.015198, 53.0], [72.9925, 44.0], [82.960297, 46.0], [82.960999, 55.0], [82.9617, 47.0], [87.005997, 56.0], [87.006699, 225.0], [87.0075, 521.0], [87.008301, 844.0], [87.009003, 925.0], [87.009804, 629.0], [87.010597, 326.0], [87.011299, 91.0], [89.013496, 43.0], [115.000298, 92.0], [115.001503, 262.0], [115.002701, 446.0], [115.003799, 542.0], [115.004997, 393.0], [115.006203, 214.0], [115.007301, 61.0], [175.017395, 87.0], [175.019608, 322.0], [175.021805, 654.0], [175.024002, 999.0], [175.026199, 968.0], [175.028397, 613.0], [175.030594, 283.0], [175.032806, 74.0], [177.022903, 60.0], [177.025101, 150.0], [177.027405, 245.0], [177.029602, 259.0], [177.031799, 171.0], [177.034103, 86.0], [256.970001, 64.0], [256.973907, 131.0], [256.977814, 198.0], [256.981812, 195.0], [256.985687, 135.0], [256.989594, 76.0], [257.239807, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 13-Hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-3-methylidene-15-nonyl-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone (delta mass: 106.0235 Da; putative annotation: N/A; putative formula: C7H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.373000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A3_RA3_01_2965:scan:505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332058", "EXTRACTSCAN": "10519", "SCANS": "10519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0972540000-c57b27b7c209f6428885"}, "peaks": [[86.022697, 44.0], [97.046303, 19.0], [112.079597, 42.0], [116.071297, 42.0], [125.035004, 662.0], [126.045898, 27.0], [129.102493, 37.0], [141.065598, 55.0], [152.069107, 34.0], [154.092896, 25.0], [154.572693, 18.0], [155.082397, 83.0], [155.1147, 29.0], [165.106903, 28.0], [168.1418, 46.0], [169.062302, 72.0], [172.098297, 32.0], [179.083298, 20.0], [180.114395, 125.0], [187.066498, 50.0], [197.770905, 25.0], [198.123703, 375.0], [206.095596, 41.0], [212.128296, 32.0], [224.1008, 156.0], [225.013702, 39.0], [225.164001, 22.0], [232.331207, 60.0], [236.141998, 41.0], [242.139496, 45.0], [251.179596, 40.0], [254.148499, 74.0], [280.135193, 41.0], [292.54361, 17.0], [294.182892, 683.0], [295.184296, 35.0], [298.134613, 150.0], [299.428192, 18.0], [355.258606, 55.0], [368.276093, 288.0], [386.291595, 135.0], [407.302185, 22.0], [450.3302, 75.0], [490.906799, 27.0], [494.328094, 999.0], [495.313202, 20.0], [497.484985, 31.0], [537.641296, 50.0], [538.248413, 24.0], [538.350586, 790.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15-(1,3-dihydroxy-3-methylbutyl)-2,4,18-trihydroxy-7,9,13-trioxapentacyclo[10.8.0.0\u0142,\u0105?.0?,?.0\u0105?,\u0105?]icosa-1(12),2,5,10,14,16,18-heptaen-20-one (delta mass: 428.1041 Da; putative annotation: N/A; putative formula: C21H20N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E11_GE11_01_3050:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332059", "EXTRACTSCAN": "10520", "SCANS": "10520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0016900000-20b06c9f434b627deaa0"}, "peaks": [[251.074295, 12.0], [279.066101, 25.0], [281.049591, 12.0], [295.02829, 10.0], [295.060211, 70.0], [305.044312, 16.0], [307.059906, 123.0], [308.031708, 153.0], [323.05661, 116.0], [351.0513, 376.0], [352.050415, 18.0], [371.109985, 13.0], [384.085693, 32.0], [399.110992, 11.0], [409.087891, 11.0], [427.103394, 999.0], [428.108887, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amorfrutin B (delta mass: 408.2259 Da; putative annotation: N/A; putative formula: C21H32N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.449000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_RG12_01_3194:scan:576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332060", "EXTRACTSCAN": "10521", "SCANS": "10521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0022900000-5a841e06ee9ffb8210de"}, "peaks": [[225.093094, 119.0], [226.101807, 11.0], [237.090897, 21.0], [239.104401, 16.0], [279.140686, 97.0], [363.2341, 282.0], [407.223297, 999.0], [408.231415, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,6E,11E,13E)-18-(2,6-dioxopiperidin-4-yl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11,13-tetraenoic acid (delta mass: 432.1583 Da; putative annotation: N/A; putative formula: C27H28OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "920.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G7_GG7_01_3141:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332061", "EXTRACTSCAN": "10522", "SCANS": "10522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290300000-0e5a5ab3c53201825687"}, "peaks": [[84.019997, 20.0], [85.028, 27.0], [95.048302, 18.0], [109.025703, 14.0], [116.189499, 15.0], [124.036697, 11.0], [145.045197, 36.0], [149.102295, 13.0], [152.069504, 11.0], [154.082108, 44.0], [156.067001, 10.0], [165.0578, 14.0], [179.143707, 24.0], [180.069, 90.0], [197.078293, 66.0], [210.107697, 17.0], [225.121902, 16.0], [231.135193, 42.0], [239.489304, 13.0], [287.096313, 13.0], [289.434509, 10.0], [290.176208, 999.0], [291.183014, 101.0], [363.019287, 12.0], [470.251099, 11.0], [488.266205, 340.0], [489.272888, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 77.9418 Da; putative annotation: N/A; putative formula: OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332062", "EXTRACTSCAN": "10523", "SCANS": "10523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-7ef8e465847491c89a31"}, "peaks": [[53.855, 10.0], [79.956001, 45.0], [80.963699, 40.0], [84.043999, 14.0], [100.643303, 13.0], [128.617798, 12.0], [134.059906, 205.0], [136.0392, 19.0], [163.026596, 125.0], [176.034607, 62.0], [178.050201, 999.0], [178.546997, 12.0], [214.026505, 20.0], [219.844406, 30.0], [221.842606, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 280.08 Da; putative annotation: N/A; putative formula: C13H17N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332063", "EXTRACTSCAN": "10524", "SCANS": "10524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9830000000-765c07c295c5de379df0"}, "peaks": [[59.0135, 53.0], [71.013702, 96.0], [73.029503, 59.0], [83.013802, 23.0], [87.008598, 45.0], [89.0243, 999.0], [95.014, 16.0], [97.029404, 85.0], [101.017502, 10.0], [101.0243, 292.0], [113.024399, 88.0], [115.040199, 48.0], [117.019699, 13.0], [119.034897, 91.0], [125.024597, 22.0], [131.035004, 16.0], [135.029907, 31.0], [143.034897, 164.0], [149.046707, 10.0], [161.045502, 327.0], [179.055893, 135.0], [189.040298, 52.0], [207.0513, 41.0], [221.066605, 343.0], [249.0616, 83.0], [263.078888, 20.0], [291.074005, 16.0], [309.08429, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 700.3709 Da; putative annotation: N/A; putative formula: C38H44N12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332064", "EXTRACTSCAN": "10525", "SCANS": "10525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbi-6910001300-e63fc51ee7328918d75c"}, "peaks": [[60.399899, 100.0], [71.013, 993.0], [73.028702, 382.0], [83.0131, 146.0], [85.028702, 510.0], [89.023697, 789.0], [92.294701, 114.0], [99.008102, 169.0], [101.023804, 999.0], [101.190002, 122.0], [113.023804, 977.0], [116.370003, 117.0], [119.034203, 360.0], [125.023903, 217.0], [127.0392, 136.0], [136.060501, 134.0], [143.034698, 291.0], [160.289993, 115.0], [161.045197, 288.0], [166.260498, 115.0], [168.039902, 124.0], [172.835495, 119.0], [184.571899, 104.0], [219.298798, 129.0], [219.310104, 181.0], [285.87561, 132.0], [289.352997, 114.0], [303.495697, 165.0], [303.513794, 142.0], [364.266113, 128.0], [400.258789, 124.0], [590.957275, 134.0], [611.343323, 249.0], [629.356812, 476.0], [757.400391, 595.0], [775.412598, 569.0], [789.161682, 137.0], [798.485291, 138.0], [817.423279, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 238.0951 Da; putative annotation: N/A; putative formula: C11H14N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332065", "EXTRACTSCAN": "10526", "SCANS": "10526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-7960000000-cf446739bc828782ef27"}, "peaks": [[55.961102, 22.0], [57.033501, 24.0], [59.012798, 130.0], [71.012703, 341.0], [73.028397, 126.0], [77.967003, 18.0], [79.271896, 19.0], [81.982803, 17.0], [83.012703, 47.0], [83.1007, 19.0], [83.283699, 20.0], [85.028397, 238.0], [87.584099, 18.0], [89.023201, 63.0], [96.959, 27.0], [97.028503, 22.0], [99.0075, 64.0], [99.934196, 17.0], [101.0233, 368.0], [105.278198, 19.0], [113.023399, 255.0], [121.0289, 20.0], [121.409599, 17.0], [129.018295, 28.0], [142.653397, 21.0], [143.034103, 56.0], [159.0289, 85.0], [161.044601, 510.0], [179.232193, 22.0], [191.019394, 98.0], [209.029205, 79.0], [250.087097, 20.0], [269.102905, 999.0], [287.988495, 17.0], [303.513092, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 146.0578 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332066", "EXTRACTSCAN": "10527", "SCANS": "10527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9601000000-7c88dd2c3017d515d733"}, "peaks": [[58.005798, 18.0], [59.013599, 649.0], [71.013702, 285.0], [72.993103, 18.0], [73.029404, 49.0], [85.029404, 42.0], [87.008598, 17.0], [89.0243, 999.0], [99.008598, 15.0], [101.0243, 203.0], [103.040001, 176.0], [109.029602, 10.0], [119.034798, 169.0], [127.040001, 81.0], [145.050507, 184.0], [161.045395, 210.0], [163.061096, 480.0], [221.066803, 13.0], [265.092499, 29.0], [325.081787, 13.0], [325.1138, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 119.058 Da; putative annotation: N/A; putative formula: C4H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RM_BESC-234-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run892:scan:4830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332067", "EXTRACTSCAN": "10528", "SCANS": "10528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-776f707ac94f1b6a8343"}, "peaks": [[59.013199, 34.0], [71.013397, 49.0], [72.008797, 65.0], [73.028999, 25.0], [74.024399, 39.0], [88.852402, 12.0], [89.0242, 74.0], [97.0093, 11.0], [97.029404, 35.0], [101.024498, 77.0], [113.024498, 37.0], [115.039803, 19.0], [118.051003, 999.0], [119.034798, 35.0], [132.738007, 10.0], [143.034805, 19.0], [156.994507, 13.0], [161.045593, 261.0], [166.054306, 31.0], [173.045303, 17.0], [179.055801, 122.0], [187.691803, 12.0], [221.066605, 47.0], [263.077209, 18.0], [281.087494, 30.0], [341.108887, 124.0], [457.479706, 11.0], [460.167114, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 143.0372 Da; putative annotation: N/A; putative formula: C9H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332068", "EXTRACTSCAN": "10529", "SCANS": "10529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6921000000-2a128ea6ccaf0a739769"}, "peaks": [[59.0131, 598.0], [71.013199, 387.0], [89.023598, 497.0], [95.199402, 156.0], [101.023697, 168.0], [113.023697, 139.0], [116.049599, 181.0], [160.039093, 540.0], [173.536804, 999.0], [173.554306, 229.0], [202.050705, 155.0], [262.071014, 443.0], [322.092712, 494.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 105.0216 Da; putative annotation: N/A; putative formula: C6H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332069", "EXTRACTSCAN": "10530", "SCANS": "10530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0930000000-3395b5be0c6fe23f4e98"}, "peaks": [[145.769897, 28.0], [148.743805, 49.0], [148.755203, 59.0], [151.039001, 92.0], [152.010605, 356.0], [153.006195, 58.0], [153.018402, 999.0], [154.802094, 37.0], [163.039001, 105.0], [165.0186, 57.0], [173.539307, 403.0], [179.033203, 45.0], [186.054703, 137.0], [207.029907, 46.0], [214.050293, 74.0], [219.029205, 49.0], [225.041306, 64.0], [241.001495, 168.0], [272.837006, 35.0], [297.060913, 542.0], [301.707703, 40.0], [376.102814, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 372.157 Da; putative annotation: N/A; putative formula: C21H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_C9:scan:898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332070", "EXTRACTSCAN": "10531", "SCANS": "10531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9303010000-bce56e2e93b3c0f61b78"}, "peaks": [[55.018101, 46.0], [57.033798, 33.0], [59.0131, 999.0], [70.714996, 20.0], [71.013199, 544.0], [72.992996, 17.0], [73.0289, 124.0], [75.008202, 68.0], [78.261803, 17.0], [83.013298, 92.0], [85.028999, 206.0], [87.008301, 51.0], [89.024002, 548.0], [93.666199, 18.0], [95.013603, 78.0], [99.008499, 69.0], [101.024101, 576.0], [110.926003, 19.0], [113.0242, 289.0], [119.034798, 166.0], [131.035004, 28.0], [139.040497, 25.0], [161.045502, 27.0], [182.665405, 20.0], [187.076797, 25.0], [259.338196, 22.0], [268.685913, 23.0], [315.125488, 44.0], [341.103302, 130.0], [356.127197, 81.0], [359.114807, 65.0], [371.151489, 60.0], [374.13739, 220.0], [389.160309, 665.0], [440.136993, 20.0], [517.206482, 24.0], [551.213074, 324.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3-(3,4-dimethoxyphenyl)-6-chloro-7-hydroxy-4-methylchromen-2-one CollisionEnergy:102040\"\" (delta mass: 308.0977 Da; putative annotation: N/A; putative formula: C10H20N4O3S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060150:scan:1734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332071", "EXTRACTSCAN": "10532", "SCANS": "10532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-0a8e5127d6194ca29863"}, "peaks": [[287.019714, 13.0], [307.081696, 45.0], [315.014008, 93.0], [329.029114, 14.0], [330.037201, 145.0], [344.053101, 33.0], [345.060791, 999.0], [346.063995, 67.0], [507.113586, 47.0], [526.01593, 47.0], [526.09137, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 188.0842 Da; putative annotation: N/A; putative formula: C5H12N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:13704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332072", "EXTRACTSCAN": "10533", "SCANS": "10533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-3915000000-3be6b4aae76f2382016b"}, "peaks": [[57.034401, 22.0], [59.013802, 32.0], [61.988201, 35.0], [65.003197, 22.0], [68.848396, 123.0], [68.8526, 89.0], [70.121597, 23.0], [81.0345, 189.0], [83.014, 128.0], [83.017998, 25.0], [92.995399, 39.0], [93.034401, 28.0], [96.9599, 58.0], [119.0495, 24.0], [123.045197, 518.0], [124.048302, 29.0], [125.024399, 190.0], [135.045105, 41.0], [146.528305, 22.0], [151.003296, 43.0], [167.034897, 999.0], [167.049194, 38.0], [168.037903, 89.0], [171.102798, 29.0], [172.302994, 22.0], [175.076096, 68.0], [178.993195, 26.0], [181.626099, 22.0], [191.070602, 49.0], [201.091705, 176.0], [202.992401, 27.0], [216.990097, 28.0], [228.989502, 44.0], [240.990997, 44.0], [246.999695, 25.0], [266.986603, 68.0], [268.983185, 28.0], [274.9935, 33.0], [314.984894, 41.0], [316.984589, 39.0], [334.986603, 31.0], [336.989502, 27.0], [337.240692, 23.0], [353.102692, 138.0], [353.198792, 25.0], [354.10611, 66.0], [354.978912, 46.0], [355.118286, 864.0], [355.161499, 30.0], [355.188507, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 370.1628 Da; putative annotation: N/A; putative formula: C18H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332073", "EXTRACTSCAN": "10534", "SCANS": "10534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0og0-4900000000-9bb96a07eab7fac76000"}, "peaks": [[59.012402, 980.0], [67.106697, 59.0], [71.012398, 333.0], [73.028297, 127.0], [79.647301, 74.0], [83.012398, 107.0], [84.510803, 75.0], [89.022903, 554.0], [96.934898, 73.0], [101.023003, 878.0], [101.059601, 115.0], [113.023201, 588.0], [119.033699, 701.0], [131.033905, 126.0], [132.427094, 76.0], [140.283707, 72.0], [143.034393, 198.0], [149.044403, 166.0], [161.044495, 498.0], [171.632004, 79.0], [179.055496, 999.0], [221.066605, 328.0], [234.951294, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307507 Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside (delta mass: 158.0583 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SIR24b:scan:6124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332074", "EXTRACTSCAN": "10535", "SCANS": "10535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0209004000-70453ad7ed1d5877711c"}, "peaks": [[67.685204, 28.0], [92.190399, 12.0], [113.059303, 134.0], [151.002304, 51.0], [157.049194, 142.0], [178.996796, 35.0], [255.029694, 32.0], [271.024414, 60.0], [300.027313, 999.0], [301.035187, 447.0], [609.146179, 701.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 146.0944 Da; putative annotation: N/A; putative formula: C7H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-SA3-CC:scan:4763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332075", "EXTRACTSCAN": "10536", "SCANS": "10536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9220000000-46ba649a5eaf1969288d"}, "peaks": [[57.033001, 93.0], [58.920799, 31.0], [59.012001, 34.0], [59.717098, 29.0], [64.280098, 29.0], [71.002701, 27.0], [71.012199, 45.0], [73.027901, 51.0], [73.055, 31.0], [75.200996, 29.0], [84.019997, 53.0], [84.887199, 26.0], [84.893303, 36.0], [85.028, 999.0], [86.112396, 28.0], [92.1101, 58.0], [124.512802, 33.0], [129.018295, 114.0], [144.197906, 32.0], [147.029205, 48.0], [156.282196, 34.0], [191.019394, 198.0], [209.029694, 484.0], [246.0858, 40.0], [328.575287, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 263.0687 Da; putative annotation: N/A; putative formula: C7H13N5O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_cell_15_MSMS:scan:2065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332076", "EXTRACTSCAN": "10537", "SCANS": "10537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9600010000-afcc3ff7236b61a1d3c0"}, "peaks": [[70.581596, 51.0], [70.928001, 43.0], [78.959, 999.0], [86.9086, 49.0], [96.969498, 70.0], [109.169701, 48.0], [124.778801, 51.0], [134.047394, 462.0], [158.925201, 281.0], [254.693405, 52.0], [328.046112, 118.0], [483.847992, 57.0], [540.053223, 213.0], [541.0578, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 156.0429 Da; putative annotation: N/A; putative formula: C8H12O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D010d0:scan:145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332077", "EXTRACTSCAN": "10538", "SCANS": "10538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7923000000-8ce800340ca897c657d8"}, "peaks": [[57.033199, 70.0], [59.012501, 180.0], [71.012604, 353.0], [72.991798, 130.0], [73.028099, 105.0], [74.023499, 200.0], [75.007401, 112.0], [78.957703, 88.0], [83.012497, 109.0], [83.049004, 86.0], [85.028397, 247.0], [87.0075, 443.0], [89.023201, 165.0], [97.028297, 97.0], [99.0075, 81.0], [99.0439, 82.0], [101.0233, 305.0], [109.028503, 91.0], [111.018898, 62.0], [111.043999, 110.0], [113.023598, 218.0], [117.018303, 62.0], [123.0439, 134.0], [125.023102, 109.0], [127.038902, 170.0], [129.018204, 112.0], [131.033905, 442.0], [137.024002, 61.0], [139.039307, 102.0], [141.054794, 437.0], [143.033997, 112.0], [153.055206, 121.0], [161.044998, 112.0], [167.034103, 68.0], [185.021805, 125.0], [185.044998, 72.0], [185.0923, 67.0], [187.127701, 60.0], [191.056107, 76.0], [203.104095, 126.0], [215.056198, 113.0], [215.104294, 188.0], [217.119293, 150.0], [229.119003, 63.0], [233.114807, 193.0], [245.066101, 68.0], [260.125885, 95.0], [261.125885, 73.0], [305.088196, 999.0], [305.13269, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 135.9752 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332078", "EXTRACTSCAN": "10539", "SCANS": "10539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0191130000-5c607a52b4346f2015b5"}, "peaks": [[59.012402, 66.0], [64.130501, 17.0], [71.012398, 14.0], [92.176102, 18.0], [117.033302, 83.0], [125.023102, 15.0], [161.022995, 13.0], [163.038803, 10.0], [173.023605, 44.0], [175.002808, 77.0], [269.04541, 21.0], [281.044891, 20.0], [282.053101, 22.0], [283.061096, 68.0], [293.045807, 999.0], [294.049286, 161.0], [305.045502, 11.0], [311.056488, 111.0], [312.060211, 17.0], [314.044586, 15.0], [323.056213, 14.0], [333.037689, 27.0], [335.054901, 12.0], [341.067108, 10.0], [413.088287, 196.0], [414.0914, 49.0], [457.114197, 12.0], [577.156921, 373.0], [578.1604, 119.0], [599.138977, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180458-02_C18H24O12_Cyclopenta[c]pyran-4-carboxylic acid, 7-[(acetyloxy)methyl]-1-(beta-D-glucopyranosyloxy)-1,4a,5,7a-tetrahydro-5-hydroxy-, (1S,4aS,5S,7aS)- (delta mass: 432.1284 Da; putative annotation: N/A; putative formula: C12H28N6O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8220:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332079", "EXTRACTSCAN": "10540", "SCANS": "10540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0720900000-67b632397cc1d2ef4db2"}, "peaks": [[89.024399, 62.0], [93.031097, 12.0], [101.0243, 39.0], [113.024902, 69.0], [119.035103, 65.0], [121.029701, 111.0], [137.061996, 52.0], [139.039001, 15.0], [143.036606, 27.0], [147.045303, 88.0], [161.045303, 45.0], [165.056, 264.0], [173.023895, 11.0], [179.057205, 51.0], [183.0634, 20.0], [191.034698, 18.0], [207.066299, 51.0], [225.076202, 35.0], [233.046494, 12.0], [251.055695, 157.0], [269.069305, 60.0], [430.747314, 11.0], [431.120392, 999.0], [432.123688, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 342.1672 Da; putative annotation: N/A; putative formula: C21H28P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332080", "EXTRACTSCAN": "10541", "SCANS": "10541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9410000000-f6965fc85a3ade76e552"}, "peaks": [[50.123699, 39.0], [55.018799, 39.0], [58.370998, 37.0], [59.011101, 76.0], [59.013901, 999.0], [61.6301, 44.0], [68.995796, 381.0], [69.0345, 49.0], [71.013901, 617.0], [73.029404, 450.0], [78.6026, 47.0], [82.374001, 41.0], [83.014, 158.0], [85.029701, 235.0], [87.008797, 107.0], [88.789001, 44.0], [89.024498, 272.0], [89.136002, 41.0], [89.337303, 47.0], [93.5485, 41.0], [97.029701, 52.0], [101.024498, 565.0], [103.040199, 140.0], [108.749496, 43.0], [112.985802, 179.0], [113.024696, 171.0], [115.040001, 75.0], [119.034897, 141.0], [125.024399, 158.0], [131.035095, 62.0], [135.045807, 65.0], [143.035797, 77.0], [152.608307, 53.0], [161.045807, 159.0], [163.061493, 212.0], [205.071899, 266.0], [247.080902, 69.0], [265.923492, 56.0], [275.803802, 60.0], [331.176697, 133.0], [464.355103, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 308.0526 Da; putative annotation: N/A; putative formula: C8H13N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:1935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332081", "EXTRACTSCAN": "10542", "SCANS": "10542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0941300000-8c9d376e4daf22c6900a"}, "peaks": [[57.033901, 46.0], [65.002701, 91.0], [83.013496, 111.0], [95.013802, 38.0], [97.0298, 26.0], [107.013802, 195.0], [117.034599, 78.0], [119.050301, 167.0], [123.009003, 192.0], [124.0168, 125.0], [125.024498, 613.0], [133.065903, 31.0], [139.003296, 27.0], [145.0298, 299.0], [149.995804, 150.0], [151.003799, 589.0], [161.024506, 46.0], [161.061203, 80.0], [163.003403, 30.0], [163.039795, 83.0], [168.006607, 277.0], [169.014603, 225.0], [175.003601, 39.0], [197.024597, 31.0], [201.019302, 44.0], [202.027695, 41.0], [213.019897, 37.0], [214.027298, 32.0], [215.035004, 29.0], [229.014496, 27.0], [230.0215, 40.0], [241.014404, 73.0], [242.023407, 34.0], [243.030197, 39.0], [257.009186, 326.0], [259.024811, 26.0], [261.004303, 49.0], [265.072296, 31.0], [269.009491, 262.0], [286.013794, 47.0], [287.019989, 55.0], [297.004211, 266.0], [299.018005, 47.0], [301.035797, 29.0], [313.056396, 60.0], [315.015411, 79.0], [331.067413, 513.0], [421.076813, 32.0], [449.072998, 85.0], [477.112488, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:10668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332082", "EXTRACTSCAN": "10543", "SCANS": "10543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1239000000-1242eb1baea90a6fee68"}, "peaks": [[51.005199, 11.0], [53.953098, 10.0], [54.491901, 13.0], [59.8298, 12.0], [63.986698, 13.0], [81.398102, 14.0], [82.362602, 12.0], [83.049896, 17.0], [84.548897, 15.0], [85.396004, 13.0], [91.912697, 30.0], [93.034203, 88.0], [98.487801, 14.0], [99.585403, 13.0], [112.249298, 14.0], [112.2658, 15.0], [116.953796, 14.0], [119.141098, 15.0], [121.029503, 42.0], [125.0243, 32.0], [127.051804, 13.0], [137.0242, 71.0], [143.228699, 15.0], [151.003693, 33.0], [161.060699, 19.0], [168.901001, 16.0], [169.014603, 43.0], [179.071594, 28.0], [197.026703, 13.0], [203.071701, 37.0], [205.087601, 35.0], [207.102493, 467.0], [207.111801, 26.0], [208.106293, 44.0], [219.101898, 65.0], [250.104599, 15.0], [267.557098, 15.0], [301.0354, 110.0], [313.125702, 39.0], [313.144501, 999.0], [313.1633, 32.0], [314.147888, 259.0], [314.164795, 23.0], [325.108398, 103.0], [327.124115, 52.0], [338.09549, 14.0], [342.671906, 14.0], [356.134491, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.8374 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.893000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332083", "EXTRACTSCAN": "10544", "SCANS": "10544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9600000000-d091cb15716705fcfa45"}, "peaks": [[44.9963, 66.0], [57.9748, 987.0], [59.010899, 197.0], [59.823399, 56.0], [60.020302, 56.0], [61.989399, 66.0], [71.012901, 392.0], [72.0159, 131.0], [73.026001, 56.0], [73.4674, 56.0], [74.031097, 56.0], [75.013802, 56.0], [79.014297, 56.0], [82.7668, 56.0], [83.007401, 56.0], [84.015503, 56.0], [85.027199, 197.0], [86.029297, 66.0], [87.007103, 131.0], [89.021599, 999.0], [90.026901, 532.0], [97.032097, 66.0], [99.010597, 56.0], [100.008797, 66.0], [101.0261, 262.0], [102.023003, 131.0], [102.957703, 56.0], [106.018997, 56.0], [111.004898, 56.0], [113.024803, 406.0], [114.028, 262.0], [115.029701, 66.0], [119.035698, 197.0], [120.0298, 66.0], [129.017593, 131.0], [131.031906, 131.0], [132.044205, 66.0], [141.020493, 66.0], [142.0504, 131.0], [143.031998, 131.0], [144.037201, 131.0], [149.038605, 66.0], [160.064896, 66.0], [161.051407, 66.0], [162.041, 66.0], [179.054703, 328.0], [180.060303, 131.0], [221.059998, 131.0], [250.0728, 56.0], [340.121002, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run545:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332084", "EXTRACTSCAN": "10545", "SCANS": "10545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-4900000000-d6a243be1f745c4128d5"}, "peaks": [[57.0345, 19.0], [59.013802, 297.0], [65.003304, 11.0], [71.013802, 200.0], [72.993103, 13.0], [75.008698, 185.0], [85.029503, 33.0], [87.008797, 39.0], [89.024399, 500.0], [91.018997, 77.0], [96.960098, 61.0], [96.969704, 13.0], [99.008797, 53.0], [101.024498, 42.0], [108.021797, 372.0], [113.024597, 52.0], [119.035103, 20.0], [123.045197, 999.0], [129.019394, 164.0], [131.035095, 120.0], [136.016693, 92.0], [149.045593, 305.0], [151.039993, 11.0], [159.029999, 19.0], [177.040497, 26.0], [195.029999, 211.0], [195.050995, 913.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 110.0372 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-62_NEG:scan:1481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332085", "EXTRACTSCAN": "10546", "SCANS": "10546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0290000000-16cfb669316292ae0ddc"}, "peaks": [[109.030197, 12.0], [121.030296, 10.0], [123.045403, 22.0], [125.0252, 17.0], [137.024994, 12.0], [149.024796, 42.0], [151.040695, 26.0], [153.019699, 103.0], [163.040695, 12.0], [165.019806, 98.0], [167.035095, 42.0], [175.040405, 15.0], [179.035202, 35.0], [179.108704, 11.0], [180.111801, 21.0], [187.039703, 23.0], [189.056396, 15.0], [192.0065, 12.0], [193.014206, 149.0], [195.030594, 136.0], [197.119202, 14.0], [198.122894, 39.0], [203.071396, 86.0], [205.051605, 136.0], [207.030502, 204.0], [213.057205, 21.0], [215.035706, 31.0], [216.041901, 10.0], [227.070908, 30.0], [229.051605, 42.0], [229.0867, 10.0], [231.0336, 37.0], [231.066406, 211.0], [241.107697, 14.0], [242.113205, 38.0], [245.083298, 354.0], [247.061905, 343.0], [249.077896, 23.0], [255.067001, 85.0], [271.062805, 25.0], [273.039886, 18.0], [273.078094, 359.0], [275.058411, 10.0], [281.044495, 17.0], [289.073303, 999.0], [299.056488, 88.0], [302.043488, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309108 FA 18:1+3O (delta mass: 650.4048 Da; putative annotation: N/A; putative formula: C37H54N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.638000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:5191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332086", "EXTRACTSCAN": "10547", "SCANS": "10547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-8231357c86f3e2b29810"}, "peaks": [[99.0802, 29.0], [127.111397, 26.0], [139.111404, 88.0], [171.101395, 186.0], [183.138306, 16.0], [211.133194, 68.0], [229.143799, 32.0], [329.233002, 999.0], [330.236115, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 71.9928 Da; putative annotation: N/A; putative formula: CN2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-MS-10-Neg_01_5824:scan:1200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332087", "EXTRACTSCAN": "10548", "SCANS": "10548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdi-0900000000-04aecc3ea96c76edf5e4"}, "peaks": [[106.043198, 999.0], [107.052597, 657.0], [112.986298, 552.0], [118.9935, 631.0], [119.686203, 184.0], [123.080299, 342.0], [123.605301, 245.0], [136.077698, 605.0], [162.982895, 447.0], [167.960693, 543.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 115.0645 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332088", "EXTRACTSCAN": "10549", "SCANS": "10549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2900000000-3011b8da940fc8b4c91b"}, "peaks": [[59.012402, 353.0], [71.012497, 28.0], [72.991699, 11.0], [83.012604, 13.0], [89.0233, 221.0], [92.658401, 15.0], [100.038902, 292.0], [101.023499, 324.0], [114.054703, 999.0], [119.033897, 451.0], [142.049698, 45.0], [167.020905, 23.0], [173.091904, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 454.0752 Da; putative annotation: N/A; putative formula: C22H19N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:11060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332089", "EXTRACTSCAN": "10550", "SCANS": "10550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uds-2920200000-d83bf42f687911f3ad0e"}, "peaks": [[59.013199, 98.0], [83.049797, 121.0], [87.561996, 81.0], [89.024101, 270.0], [91.913498, 81.0], [97.352203, 82.0], [99.429497, 83.0], [112.985901, 100.0], [115.500603, 78.0], [116.734001, 102.0], [123.008598, 456.0], [126.733597, 70.0], [143.786804, 83.0], [151.003494, 999.0], [189.091995, 631.0], [256.987305, 104.0], [288.293488, 92.0], [290.617615, 100.0], [295.134186, 214.0], [297.029114, 95.0], [304.152191, 100.0], [350.571594, 82.0], [370.627594, 88.0], [411.990997, 93.0], [431.625305, 94.0], [447.146088, 348.0], [497.057495, 86.0], [516.756287, 86.0], [611.483826, 102.0], [624.892212, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 406.1843 Da; putative annotation: N/A; putative formula: C21H31N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:9864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332090", "EXTRACTSCAN": "10551", "SCANS": "10551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2229000000-e33798f5ced2cf20e6d8"}, "peaks": [[57.033901, 48.0], [59.013199, 34.0], [73.029099, 11.0], [73.350601, 10.0], [83.049797, 118.0], [89.0242, 15.0], [91.912598, 21.0], [91.914902, 11.0], [99.044998, 71.0], [101.0243, 18.0], [108.275002, 12.0], [109.029404, 165.0], [121.029404, 116.0], [125.0243, 18.0], [143.035095, 13.0], [147.045197, 22.0], [169.014404, 15.0], [205.087006, 179.0], [206.089996, 18.0], [225.974701, 12.0], [237.113098, 153.0], [238.117004, 18.0], [250.137405, 11.0], [327.12439, 27.0], [359.149902, 999.0], [360.153015, 173.0], [361.155792, 12.0], [511.314392, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 520.3617 Da; putative annotation: N/A; putative formula: C28H56O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:12431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332091", "EXTRACTSCAN": "10552", "SCANS": "10552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-7911000000-bc250ec353d4a1a3d155"}, "peaks": [[51.752899, 239.0], [56.971802, 205.0], [59.012901, 757.0], [59.6092, 204.0], [70.617104, 260.0], [71.0131, 598.0], [73.028603, 253.0], [89.023903, 999.0], [91.913002, 553.0], [92.921997, 213.0], [93.901497, 214.0], [98.9627, 248.0], [101.024101, 870.0], [102.574699, 234.0], [103.219398, 230.0], [105.961098, 239.0], [109.302299, 259.0], [112.985497, 300.0], [113.0242, 602.0], [114.192398, 242.0], [115.651398, 237.0], [121.380402, 254.0], [122.336098, 220.0], [126.187698, 224.0], [156.145401, 249.0], [156.463501, 238.0], [161.045502, 310.0], [162.095703, 239.0], [162.508301, 229.0], [189.266998, 259.0], [235.941193, 292.0], [267.904388, 322.0], [302.513885, 293.0], [331.125092, 264.0], [337.151886, 289.0], [470.951599, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 120.0209 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332092", "EXTRACTSCAN": "10553", "SCANS": "10553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-5910000000-979579ab4bb237b4e3fe"}, "peaks": [[57.0341, 52.0], [59.013199, 50.0], [67.018303, 26.0], [68.997597, 18.0], [69.033997, 19.0], [71.013298, 345.0], [72.992302, 18.0], [73.029198, 26.0], [81.034203, 144.0], [83.013603, 60.0], [83.049896, 904.0], [85.029198, 84.0], [87.008499, 24.0], [89.0242, 37.0], [93.028503, 24.0], [93.034401, 489.0], [95.013702, 35.0], [97.029404, 14.0], [99.008797, 39.0], [101.0243, 99.0], [107.050301, 14.0], [108.021599, 36.0], [109.029404, 300.0], [111.008598, 79.0], [111.045097, 263.0], [112.988297, 32.0], [113.0243, 45.0], [121.029503, 999.0], [122.037498, 19.0], [123.045303, 151.0], [125.0243, 16.0], [127.040001, 434.0], [129.019394, 126.0], [133.029404, 23.0], [135.044998, 24.0], [136.016693, 57.0], [137.024506, 585.0], [139.0401, 148.0], [155.034897, 390.0], [161.024307, 18.0], [163.0392, 15.0], [173.009003, 27.0], [179.056198, 19.0], [193.050995, 13.0], [205.088104, 19.0], [281.066589, 611.0], [377.123993, 24.0], [387.107788, 25.0], [405.119202, 112.0], [543.148499, 114.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 329.0881 Da; putative annotation: N/A; putative formula: C14H15N7O-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool8_20230523072411:scan:3362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332093", "EXTRACTSCAN": "10554", "SCANS": "10554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0900000000-d04a7bbf6c9a56b18109"}, "peaks": [[53.988701, 20.0], [79.054199, 18.0], [105.033798, 24.0], [107.049301, 88.0], [123.044098, 456.0], [149.023697, 143.0], [150.030701, 23.0], [151.039307, 999.0], [152.042603, 65.0], [158.978607, 24.0], [167.033997, 136.0], [173.0215, 78.0], [177.001007, 26.0], [177.018707, 529.0], [177.031799, 17.0], [178.022705, 28.0], [195.029694, 26.0], [217.010498, 88.0], [220.6371, 83.0], [316.123108, 19.0], [330.788086, 18.0], [426.277893, 20.0], [498.143494, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 230.1154 Da; putative annotation: N/A; putative formula: C11H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_43LM_BESC-388-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run54:scan:1500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332094", "EXTRACTSCAN": "10555", "SCANS": "10555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ec-0916000000-30935909e45dbd14595f"}, "peaks": [[71.013802, 80.0], [73.029404, 30.0], [83.013802, 11.0], [85.029404, 44.0], [89.024399, 27.0], [99.008904, 15.0], [101.024399, 120.0], [112.985703, 18.0], [113.024498, 123.0], [119.035004, 15.0], [139.113007, 19.0], [143.035095, 33.0], [150.032303, 40.0], [159.029907, 69.0], [161.045593, 999.0], [161.057693, 19.0], [165.055801, 90.0], [165.092194, 120.0], [173.499695, 37.0], [179.056396, 14.0], [183.102707, 637.0], [183.117096, 12.0], [195.066299, 137.0], [202.078796, 274.0], [202.095795, 53.0], [202.100494, 36.0], [202.107605, 19.0], [207.051193, 26.0], [235.060898, 10.0], [271.15509, 12.0], [298.084991, 12.0], [310.0849, 16.0], [313.108398, 34.0], [325.108307, 24.0], [327.145111, 183.0], [343.118805, 48.0], [345.132385, 14.0], [345.155609, 333.0], [355.104309, 11.0], [361.129486, 30.0], [373.129486, 31.0], [391.1026, 25.0], [391.161011, 712.0], [391.188507, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 309.0194 Da; putative annotation: N/A; putative formula: C6H7N5O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD2-0803-NEG:scan:1340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332095", "EXTRACTSCAN": "10556", "SCANS": "10556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2309000000-38dee5318b9da0864c9c"}, "peaks": [[87.008797, 308.0], [119.032402, 78.0], [170.046799, 373.0], [290.089813, 91.0], [308.099304, 999.0], [308.111206, 267.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 382.2386 Da; putative annotation: N/A; putative formula: C20H35N2O3P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:1782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332096", "EXTRACTSCAN": "10557", "SCANS": "10557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbl-9701010000-39c0ef26d60f2e1a03cb"}, "peaks": [[54.9673, 31.0], [55.019299, 35.0], [57.034801, 51.0], [59.014099, 697.0], [68.647903, 29.0], [71.014198, 763.0], [73.0298, 321.0], [83.014503, 146.0], [85.0298, 317.0], [87.009399, 39.0], [89.024597, 291.0], [95.014503, 86.0], [99.009399, 93.0], [101.024902, 999.0], [113.024902, 573.0], [119.035896, 135.0], [125.025597, 63.0], [131.035599, 42.0], [143.035797, 52.0], [150.074402, 28.0], [159.029999, 66.0], [161.046005, 358.0], [179.057098, 53.0], [218.338806, 29.0], [221.066498, 36.0], [278.841492, 34.0], [337.1073, 31.0], [381.230286, 320.0], [543.28302, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 484.4718 Da; putative annotation: N/A; putative formula: C28H60N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.528000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:7311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332097", "EXTRACTSCAN": "10558", "SCANS": "10558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9543000000-2046a4edd8db5f34aa4d"}, "peaks": [[52.145401, 129.0], [52.175301, 126.0], [53.651501, 121.0], [58.451401, 124.0], [59.0126, 792.0], [59.080601, 120.0], [59.763802, 164.0], [61.916801, 136.0], [63.5182, 132.0], [71.012604, 592.0], [76.397903, 140.0], [78.957802, 360.0], [85.425598, 130.0], [86.023499, 215.0], [89.023102, 757.0], [97.028099, 231.0], [99.055099, 991.0], [101.023102, 822.0], [104.316704, 125.0], [113.023102, 478.0], [119.033699, 307.0], [137.050507, 119.0], [138.230301, 130.0], [141.065903, 156.0], [152.994904, 133.0], [154.049896, 243.0], [161.044403, 256.0], [179.054001, 175.0], [213.091202, 142.0], [214.921204, 572.0], [227.220795, 121.0], [241.216003, 658.0], [244.825104, 121.0], [255.2323, 187.0], [269.247803, 989.0], [270.250397, 130.0], [325.828888, 124.0], [349.284912, 999.0], [350.236389, 356.0], [377.317596, 284.0], [523.772583, 163.0], [587.277283, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-O-Methylinosine (delta mass: 205.0578 Da; putative annotation: N/A; putative formula: C11H13NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S1:scan:993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332098", "EXTRACTSCAN": "10559", "SCANS": "10559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290100000-3feaba28c324a99901f8"}, "peaks": [[135.031601, 244.0], [199.057999, 41.0], [201.041397, 62.0], [214.121704, 42.0], [234.103195, 22.0], [281.089691, 999.0], [486.290588, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307396 Bergenin (delta mass: 46.0162 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_RE3_01_8377:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332099", "EXTRACTSCAN": "10560", "SCANS": "10560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0369000000-039d90d2ff88ea5ebe1e"}, "peaks": [[138.035995, 43.0], [139.040695, 55.0], [161.022598, 41.0], [176.0495, 38.0], [177.028198, 21.0], [190.030502, 77.0], [192.013199, 88.0], [193.013397, 45.0], [194.024094, 51.0], [202.032593, 33.0], [206.017105, 79.0], [207.0289, 432.0], [225.035294, 36.0], [233.005997, 39.0], [234.013306, 93.0], [237.039398, 32.0], [249.041595, 172.0], [312.051605, 283.0], [327.0737, 999.0], [328.270813, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 162.0081 Da; putative annotation: N/A; putative formula: C5H7O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332100", "EXTRACTSCAN": "10561", "SCANS": "10561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9501000000-691f2f2059ab36b5dd69"}, "peaks": [[53.9986, 114.0], [59.012501, 999.0], [63.244801, 97.0], [71.012299, 444.0], [85.027901, 168.0], [89.023003, 432.0], [101.023003, 281.0], [103.943703, 115.0], [109.633797, 99.0], [119.033401, 169.0], [134.411102, 121.0], [135.188797, 118.0], [160.839996, 145.0], [179.054794, 277.0], [263.714508, 120.0], [281.634003, 116.0], [341.106415, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 132.0453 Da; putative annotation: N/A; putative formula: C4H9N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A11_Peach_Peach1:scan:94", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332101", "EXTRACTSCAN": "10562", "SCANS": "10562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-4900000000-e8b96c61ac89790eb100"}, "peaks": [[57.033798, 14.0], [59.013199, 305.0], [69.033997, 163.0], [70.028801, 17.0], [71.013, 303.0], [72.992401, 72.0], [73.028603, 41.0], [83.013397, 24.0], [85.028801, 88.0], [87.008102, 41.0], [87.044403, 277.0], [88.040298, 10.0], [89.024101, 356.0], [95.013397, 27.0], [95.024597, 20.0], [97.029297, 16.0], [101.0242, 217.0], [113.024399, 999.0], [113.035698, 125.0], [114.018997, 103.0], [119.0345, 62.0], [125.024002, 16.0], [128.035599, 99.0], [129.019608, 20.0], [129.039093, 48.0], [130.040405, 21.0], [131.034897, 711.0], [131.046295, 519.0], [131.071899, 12.0], [143.034607, 39.0], [149.044495, 85.0], [151.061798, 14.0], [161.024796, 10.0], [161.045593, 44.0], [173.044998, 17.0], [179.054794, 52.0], [191.055298, 65.0], [341.109589, 85.0], [473.151794, 82.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"ADENOSINE 3',5'-DIPHOSPHATE\"\" (delta mass: 114.0746 Da; putative annotation: N/A; putative formula: CH6N8O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-07282018-2:scan:363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332102", "EXTRACTSCAN": "10563", "SCANS": "10563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4933230000-c04b4e5d1e695d95ba9f"}, "peaks": [[62.965599, 10.0], [78.959503, 925.0], [96.971298, 83.0], [134.049301, 851.0], [138.977402, 12.0], [146.986206, 13.0], [150.981903, 10.0], [158.925797, 999.0], [174.981598, 85.0], [176.940399, 18.0], [192.992706, 44.0], [211.005295, 62.0], [254.949005, 13.0], [272.959412, 667.0], [290.970093, 10.0], [309.168915, 13.0], [328.047485, 655.0], [346.055389, 222.0], [408.014587, 315.0], [426.025208, 308.0], [522.202698, 10.0], [538.345398, 11.0], [540.053223, 825.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 278.1523 Da; putative annotation: N/A; putative formula: C11H19N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332103", "EXTRACTSCAN": "10564", "SCANS": "10564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ni-9540000000-eaea2ba8ac4308f775bd"}, "peaks": [[57.033199, 150.0], [59.012501, 590.0], [70.211998, 41.0], [71.012497, 397.0], [71.105598, 46.0], [72.991699, 237.0], [75.007401, 157.0], [78.1091, 47.0], [82.094398, 47.0], [85.028099, 888.0], [87.007301, 116.0], [89.023102, 146.0], [91.805702, 65.0], [95.012703, 189.0], [99.0075, 285.0], [99.043404, 84.0], [103.002403, 91.0], [113.023201, 955.0], [115.0019, 68.0], [117.018799, 53.0], [129.018402, 71.0], [131.034393, 53.0], [150.067703, 127.0], [163.0755, 200.0], [165.091003, 147.0], [167.106293, 73.0], [175.024094, 129.0], [193.035202, 172.0], [205.122299, 67.0], [233.154495, 999.0], [247.133804, 63.0], [277.145111, 424.0], [353.864685, 66.0], [357.453094, 58.0], [453.178101, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 102.0109 Da; putative annotation: N/A; putative formula: C7H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A11_Peach_Peach1:scan:822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332104", "EXTRACTSCAN": "10565", "SCANS": "10565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1910000000-e6227bf7add502ec02af"}, "peaks": [[57.034, 12.0], [59.013302, 32.0], [67.018501, 29.0], [71.0131, 35.0], [73.028503, 13.0], [81.033699, 10.0], [83.0494, 11.0], [87.044502, 11.0], [93.034103, 194.0], [97.029602, 14.0], [99.0084, 10.0], [101.060097, 322.0], [109.029503, 62.0], [111.008598, 26.0], [111.045097, 52.0], [121.029297, 34.0], [123.0084, 28.0], [123.044403, 12.0], [125.0243, 171.0], [137.024994, 60.0], [149.0242, 19.0], [151.003906, 21.0], [151.039001, 17.0], [155.034393, 46.0], [165.018707, 60.0], [166.026596, 85.0], [173.045395, 999.0], [257.046814, 28.0], [275.054413, 193.0], [275.114685, 79.0], [275.149414, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 163.0632 Da; putative annotation: N/A; putative formula: C9H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332105", "EXTRACTSCAN": "10566", "SCANS": "10566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-9703000000-a01481661ba08854c0dc"}, "peaks": [[59.0126, 727.0], [71.012604, 378.0], [85.028503, 160.0], [87.107803, 106.0], [89.023102, 600.0], [93.0336, 520.0], [97.543602, 126.0], [101.0233, 258.0], [105.7901, 108.0], [113.0233, 110.0], [113.841202, 94.0], [119.0336, 122.0], [120.625702, 111.0], [135.043793, 175.0], [137.059601, 145.0], [148.443207, 97.0], [162.054794, 876.0], [163.059097, 110.0], [184.569107, 100.0], [215.501999, 110.0], [301.899811, 118.0], [342.119293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 630.3773 Da; putative annotation: N/A; putative formula: C37H58O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332106", "EXTRACTSCAN": "10567", "SCANS": "10567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6812001009-9dad3a73f99ff79bf5f5"}, "peaks": [[69.033203, 24.0], [71.012497, 324.0], [72.991699, 33.0], [73.028198, 43.0], [81.0336, 24.0], [83.012604, 25.0], [85.028297, 84.0], [85.999496, 12.0], [87.007401, 40.0], [89.023102, 478.0], [95.012497, 28.0], [97.028297, 27.0], [99.007401, 28.0], [101.023201, 368.0], [102.026299, 13.0], [113.023201, 236.0], [114.026398, 14.0], [119.033798, 239.0], [125.023201, 199.0], [131.033997, 43.0], [139.039307, 12.0], [143.033997, 67.0], [149.044098, 17.0], [159.029099, 19.0], [161.024002, 74.0], [161.044403, 136.0], [179.055206, 101.0], [203.055405, 17.0], [221.066605, 130.0], [234.369904, 12.0], [243.673492, 12.0], [245.065903, 26.0], [263.077087, 49.0], [273.735199, 12.0], [305.086792, 15.0], [323.098297, 452.0], [324.10141, 53.0], [555.368713, 27.0], [557.386414, 16.0], [589.372925, 35.0], [601.37439, 192.0], [602.38092, 66.0], [643.987793, 11.0], [765.422729, 17.0], [766.422424, 13.0], [925.480591, 999.0], [926.483826, 514.0], [926.670288, 24.0], [927.490112, 43.0], [971.476013, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 614.3824 Da; putative annotation: N/A; putative formula: C36H54O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.491000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:6702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332107", "EXTRACTSCAN": "10568", "SCANS": "10568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7713090008-af1932203517c42fde6b"}, "peaks": [[70.340797, 20.0], [71.012497, 427.0], [73.028297, 49.0], [73.557899, 20.0], [75.001297, 26.0], [81.033501, 29.0], [83.012604, 26.0], [85.028099, 82.0], [87.007599, 44.0], [89.023102, 594.0], [89.028397, 52.0], [95.012398, 30.0], [97.028397, 33.0], [99.007698, 39.0], [101.023003, 375.0], [105.644096, 28.0], [112.984398, 60.0], [113.023201, 187.0], [119.033897, 274.0], [125.023201, 204.0], [131.033997, 61.0], [143.033798, 72.0], [161.0448, 124.0], [167.804398, 25.0], [179.055206, 116.0], [221.066193, 140.0], [253.6091, 28.0], [263.077606, 47.0], [323.098297, 599.0], [324.101501, 59.0], [377.165314, 28.0], [539.371826, 42.0], [573.379517, 54.0], [585.378723, 778.0], [586.382629, 213.0], [587.396118, 729.0], [605.366272, 41.0], [783.627014, 34.0], [811.091125, 32.0], [909.484375, 999.0], [910.487183, 492.0], [911.500427, 194.0], [955.49292, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TRICARBALLYLIC ACID (delta mass: 184.1604 Da; putative annotation: N/A; putative formula: C15H20O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:9721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332108", "EXTRACTSCAN": "10569", "SCANS": "10569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0901000000-501035266c394ef12799"}, "peaks": [[69.037804, 129.0], [71.016403, 17.0], [87.047203, 20.0], [113.026001, 301.0], [129.093002, 11.0], [131.035995, 147.0], [156.523407, 11.0], [157.014694, 999.0], [158.018494, 42.0], [175.025208, 28.0], [315.201508, 23.0], [315.697296, 11.0], [329.270203, 14.0], [329.677795, 21.0], [337.694214, 71.0], [338.19519, 13.0], [350.685486, 12.0], [359.189087, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 313.1199 Da; putative annotation: N/A; putative formula: C14H24N3O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "654.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332109", "EXTRACTSCAN": "10570", "SCANS": "10570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0309000000-df5276a4fe909a515c99"}, "peaks": [[59.0154, 32.0], [71.014603, 23.0], [89.025497, 130.0], [101.028198, 124.0], [102.028198, 14.0], [113.033401, 15.0], [119.038803, 15.0], [143.035202, 58.0], [149.022507, 84.0], [149.037201, 34.0], [149.044907, 151.0], [150.046707, 177.0], [151.061203, 68.0], [161.043106, 157.0], [162.042206, 17.0], [179.054092, 423.0], [180.054596, 74.0], [180.069702, 37.0], [191.050705, 57.0], [191.061401, 19.0], [233.070999, 42.0], [273.038208, 68.0], [293.087189, 24.0], [310.118591, 73.0], [311.086395, 799.0], [312.059906, 24.0], [312.07901, 388.0], [312.099915, 582.0], [313.0784, 24.0], [313.094299, 182.0], [313.117096, 668.0], [313.170807, 49.0], [341.110199, 999.0], [341.132294, 38.0], [342.091309, 51.0], [342.11499, 380.0], [343.11499, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 120.0421 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332110", "EXTRACTSCAN": "10571", "SCANS": "10571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-c359c09d252e5009c04e"}, "peaks": [[59.012501, 444.0], [65.415497, 28.0], [71.012398, 70.0], [72.0075, 34.0], [73.028, 41.0], [78.957603, 65.0], [81.282097, 29.0], [89.022797, 55.0], [91.799301, 44.0], [96.958504, 54.0], [96.9683, 58.0], [101.022903, 96.0], [113.034302, 52.0], [116.926903, 30.0], [118.049797, 65.0], [119.0252, 46.0], [119.0336, 999.0], [128.033905, 117.0], [181.461304, 36.0], [181.520401, 33.0], [200.705795, 31.0], [408.841003, 39.0], [409.217194, 36.0], [409.442413, 42.0], [435.911804, 31.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 240.0847 Da; putative annotation: N/A; putative formula: C8H16O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332111", "EXTRACTSCAN": "10572", "SCANS": "10572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r03-6902000000-84aa9e5d6edf4e07a7f3"}, "peaks": [[55.017601, 24.0], [57.033401, 25.0], [58.004799, 15.0], [58.5527, 13.0], [59.011002, 22.0], [59.0126, 404.0], [60.991901, 11.0], [70.438797, 10.0], [71.012604, 477.0], [72.991798, 18.0], [73.028297, 194.0], [73.030403, 20.0], [74.324402, 12.0], [75.007401, 14.0], [77.537003, 10.0], [83.012604, 79.0], [85.025299, 15.0], [85.028297, 184.0], [87.007599, 72.0], [88.986801, 90.0], [89.023201, 388.0], [94.379501, 11.0], [95.012604, 52.0], [97.028397, 56.0], [99.007698, 48.0], [101.0233, 829.0], [111.007599, 13.0], [113.0233, 503.0], [115.038803, 40.0], [119.033897, 140.0], [125.0233, 62.0], [127.038803, 16.0], [131.033905, 42.0], [133.049301, 17.0], [143.033997, 123.0], [149.045197, 13.0], [159.029007, 32.0], [160.461899, 11.0], [161.044693, 376.0], [175.060303, 27.0], [179.055298, 79.0], [193.071198, 808.0], [194.117004, 11.0], [210.494507, 11.0], [215.779297, 167.0], [215.792603, 64.0], [221.066406, 30.0], [235.082397, 61.0], [263.077393, 14.0], [355.124908, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 460.2103 Da; putative annotation: N/A; putative formula: C28H33N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098360_n:scan:1112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332112", "EXTRACTSCAN": "10573", "SCANS": "10573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9514102000-ff6e085ac83bfdd39538"}, "peaks": [[51.491001, 11.0], [57.032902, 25.0], [59.012402, 544.0], [59.015301, 26.0], [62.926601, 10.0], [71.012299, 479.0], [72.991501, 19.0], [73.028, 118.0], [73.182198, 12.0], [75.007103, 16.0], [75.083801, 14.0], [78.957298, 13.0], [83.012199, 41.0], [85.028, 84.0], [87.007301, 44.0], [88.341797, 12.0], [89.022903, 543.0], [95.012497, 14.0], [97.028099, 26.0], [99.007301, 140.0], [101.022903, 456.0], [108.083199, 12.0], [113.022903, 158.0], [115.038399, 35.0], [119.033798, 119.0], [125.023102, 56.0], [131.0336, 195.0], [143.033493, 70.0], [147.080505, 35.0], [147.296097, 13.0], [149.044907, 79.0], [149.059097, 89.0], [173.044907, 23.0], [186.270401, 13.0], [191.055405, 89.0], [209.047394, 13.0], [209.078506, 144.0], [233.066498, 28.0], [279.139496, 17.0], [297.149506, 122.0], [315.160309, 999.0], [393.612488, 14.0], [399.160187, 46.0], [477.213013, 480.0], [515.104919, 13.0], [609.255493, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 144.0424 Da; putative annotation: 3-Hydroxy-3-methylglutaric acid; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_9RF16362_NEG:scan:145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332113", "EXTRACTSCAN": "10574", "SCANS": "10574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1900000000-d09b7ab401274c0f1d6c"}, "peaks": [[57.033298, 82.0], [59.012501, 18.0], [68.3228, 12.0], [68.326599, 11.0], [93.032799, 33.0], [99.043999, 92.0], [101.023003, 42.0], [111.0439, 43.0], [125.023102, 17.0], [137.023407, 45.0], [143.033798, 15.0], [155.033905, 130.0], [161.044601, 999.0], [173.044693, 636.0], [215.055603, 62.0], [255.087204, 15.0], [317.054291, 38.0], [317.088104, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 648.2121 Da; putative annotation: Maltotetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332114", "EXTRACTSCAN": "10575", "SCANS": "10575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-5912000000-ca53b80e87233e5e505f"}, "peaks": [[71.014, 598.0], [72.993698, 30.0], [73.029602, 191.0], [73.688004, 21.0], [76.430702, 26.0], [83.014397, 126.0], [85.030197, 154.0], [87.009399, 119.0], [89.025002, 574.0], [89.366798, 23.0], [95.014702, 95.0], [96.840599, 26.0], [97.030403, 234.0], [101.025398, 969.0], [113.025703, 384.0], [114.937103, 22.0], [115.041, 45.0], [119.035896, 238.0], [121.284897, 25.0], [125.0252, 216.0], [131.035599, 61.0], [143.0345, 192.0], [153.637894, 26.0], [158.971603, 25.0], [161.044495, 999.0], [163.590393, 27.0], [179.054199, 453.0], [221.065796, 523.0], [263.079407, 31.0], [323.100586, 173.0], [341.110107, 216.0], [383.119904, 538.0], [485.150513, 131.0], [503.161713, 48.0], [527.491821, 27.0], [545.173828, 221.0], [707.215881, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 138.0313 Da; putative annotation: Ascladiol Z; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RM_BESC-351-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1033:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332115", "EXTRACTSCAN": "10576", "SCANS": "10576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gi-3900000000-59d5f573b9fb36b113d9"}, "peaks": [[65.039001, 21.0], [69.033997, 15.0], [71.013496, 12.0], [81.034302, 132.0], [83.049896, 552.0], [93.0345, 225.0], [107.050102, 13.0], [108.0215, 12.0], [109.029503, 432.0], [111.045197, 191.0], [121.029602, 999.0], [123.045197, 205.0], [127.040298, 21.0], [137.024399, 417.0], [155.035095, 229.0], [173.045807, 18.0], [405.118591, 57.0], [509.145111, 48.0], [527.155029, 62.0], [543.150574, 77.0], [665.187805, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 252.0641 Da; putative annotation: Spectral Match to Phenyl glucuronide from NIST14; putative formula: C12H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:1904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332116", "EXTRACTSCAN": "10577", "SCANS": "10577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9600000000-e89e654546e9c64b09f4"}, "peaks": [[51.370201, 155.0], [51.433899, 155.0], [54.390099, 160.0], [59.0126, 949.0], [71.012497, 615.0], [72.991699, 989.0], [73.028099, 289.0], [77.109901, 185.0], [85.028, 734.0], [87.509903, 165.0], [89.023003, 486.0], [101.023003, 380.0], [113.0233, 999.0], [125.023102, 539.0], [126.655296, 218.0], [131.033798, 231.0], [132.010498, 181.0], [135.867706, 207.0], [164.469498, 198.0], [193.033707, 320.0], [269.0672, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 340.1004 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332117", "EXTRACTSCAN": "10578", "SCANS": "10578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r11-9611000000-ae380e936e1ae84842e8"}, "peaks": [[53.632599, 371.0], [58.556301, 501.0], [59.012699, 552.0], [60.318001, 396.0], [71.0131, 488.0], [75.007797, 518.0], [89.023399, 999.0], [101.023399, 531.0], [113.023598, 552.0], [131.034195, 549.0], [149.0448, 944.0], [210.998398, 425.0], [302.182709, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 302.1735 Da; putative annotation: N/A; putative formula: C16H30OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096962_n:scan:1071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332118", "EXTRACTSCAN": "10579", "SCANS": "10579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-8819400000-d91c1ae32fb48895543d"}, "peaks": [[55.017399, 16.0], [57.033001, 27.0], [59.012402, 160.0], [62.125198, 12.0], [71.012398, 510.0], [73.028099, 260.0], [83.012199, 38.0], [85.028099, 183.0], [87.007103, 20.0], [89.022903, 181.0], [95.012299, 31.0], [96.9683, 10.0], [97.027901, 25.0], [99.007401, 97.0], [99.043701, 15.0], [100.6418, 11.0], [101.023003, 486.0], [111.0075, 13.0], [113.023102, 320.0], [115.038399, 16.0], [119.032997, 16.0], [125.023003, 65.0], [128.246796, 12.0], [129.017899, 17.0], [131.0336, 45.0], [143.033493, 45.0], [149.044205, 30.0], [151.002502, 67.0], [159.029007, 86.0], [161.044495, 477.0], [178.997803, 51.0], [201.193802, 11.0], [217.094101, 12.0], [233.066193, 15.0], [255.029297, 69.0], [271.025085, 103.0], [273.039001, 12.0], [299.092285, 30.0], [300.027588, 999.0], [301.035095, 500.0], [302.036896, 19.0], [331.176605, 247.0], [345.136993, 12.0], [463.087006, 326.0], [463.218689, 610.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 129.0433 Da; putative annotation: N/A; putative formula: C6H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_NEG:scan:3180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332119", "EXTRACTSCAN": "10580", "SCANS": "10580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5190000000-6a5946f29df5a571e0c2"}, "peaks": [[57.033501, 27.0], [57.034, 36.0], [57.034401, 35.0], [57.034801, 25.0], [71.013, 28.0], [71.013496, 38.0], [71.014099, 35.0], [71.014702, 22.0], [72.992104, 29.0], [72.992699, 38.0], [72.993301, 35.0], [72.993896, 22.0], [75.006599, 30.0], [75.007202, 100.0], [75.007896, 201.0], [75.008499, 305.0], [75.009102, 291.0], [75.009697, 180.0], [75.0103, 77.0], [79.957397, 23.0], [85.027298, 22.0], [85.028, 76.0], [85.028801, 145.0], [85.029503, 208.0], [85.030197, 182.0], [85.030998, 109.0], [85.0317, 41.0], [113.023201, 49.0], [113.0243, 68.0], [113.025497, 54.0], [113.026604, 25.0], [128.033203, 41.0], [128.034607, 72.0], [128.035904, 82.0], [128.037292, 55.0], [128.038696, 26.0], [203.054092, 27.0], [203.056793, 34.0], [203.059494, 32.0], [203.062302, 21.0], [221.055893, 61.0], [221.059006, 256.0], [221.062103, 583.0], [221.065201, 935.0], [221.068405, 999.0], [221.071503, 669.0], [221.0746, 344.0], [221.077698, 104.0], [221.080795, 34.0], [221.084, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 222.0733 Da; putative annotation: N/A; putative formula: C12H16P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_posneg:scan:1222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332120", "EXTRACTSCAN": "10581", "SCANS": "10581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5090000000-dc8cb0ad832ea980ba01"}, "peaks": [[55.018398, 28.0], [55.0186, 24.0], [57.033798, 32.0], [57.034, 48.0], [57.034302, 48.0], [57.0345, 30.0], [71.0131, 40.0], [71.013397, 67.0], [71.013603, 85.0], [71.013901, 65.0], [71.014198, 37.0], [72.9925, 23.0], [72.992798, 35.0], [72.993103, 33.0], [75.0075, 30.0], [75.007797, 80.0], [75.008102, 174.0], [75.0084, 277.0], [75.008797, 305.0], [75.009102, 206.0], [75.009399, 104.0], [75.009697, 23.0], [85.028397, 28.0], [85.028801, 79.0], [85.029099, 144.0], [85.029503, 205.0], [85.0299, 180.0], [85.030296, 109.0], [85.030602, 42.0], [87.008698, 21.0], [87.009003, 22.0], [95.014099, 21.0], [113.0233, 29.0], [113.023903, 54.0], [113.024399, 77.0], [113.025002, 69.0], [113.025597, 42.0], [203.054199, 23.0], [203.055496, 38.0], [203.0569, 46.0], [203.058304, 33.0], [221.061005, 43.0], [221.0625, 157.0], [221.064102, 460.0], [221.065598, 782.0], [221.0672, 999.0], [221.068695, 767.0], [221.070297, 447.0], [221.071899, 148.0], [221.073395, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 608.3574 Da; putative annotation: N/A; putative formula: C34H48N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332121", "EXTRACTSCAN": "10582", "SCANS": "10582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9400052500-7cb28a94ccd7f5017579"}, "peaks": [[59.012798, 262.0], [66.072304, 62.0], [67.689102, 51.0], [70.7798, 50.0], [71.012802, 272.0], [72.143997, 49.0], [73.028503, 66.0], [73.083397, 48.0], [81.275398, 49.0], [85.028198, 150.0], [85.8666, 52.0], [89.018501, 50.0], [89.023102, 296.0], [92.211502, 49.0], [101.0233, 322.0], [105.483299, 52.0], [113.0233, 200.0], [119.033897, 176.0], [293.124786, 67.0], [460.892487, 59.0], [480.60379, 64.0], [510.638397, 56.0], [563.35968, 840.0], [607.348877, 358.0], [787.412476, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 170.1307 Da; putative annotation: N/A; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332122", "EXTRACTSCAN": "10583", "SCANS": "10583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-7902000000-edc9b84d448267a097f8"}, "peaks": [[58.0047, 52.0], [59.012501, 715.0], [68.180199, 23.0], [71.012497, 206.0], [72.991798, 43.0], [73.028099, 158.0], [85.028099, 129.0], [87.007301, 12.0], [89.023102, 295.0], [89.028702, 14.0], [101.023102, 258.0], [103.038696, 321.0], [119.033798, 131.0], [127.039001, 39.0], [145.049805, 40.0], [163.060104, 189.0], [169.122498, 999.0], [333.191986, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9E,15E,19E)-3-(2-Amino-2-oxoethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxohenicosa-9,15,19-trienoic acid (delta mass: 539.302 Da; putative annotation: N/A; putative formula: C29H50NO2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1077.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_GE4_01_3222:scan:285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332123", "EXTRACTSCAN": "10584", "SCANS": "10584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0271090000-81034352bebe5eaffffd"}, "peaks": [[83.050697, 10.0], [97.065102, 18.0], [111.081596, 62.0], [135.0802, 10.0], [136.0784, 10.0], [147.049194, 16.0], [151.077606, 62.0], [152.077805, 12.0], [154.085007, 17.0], [155.070908, 13.0], [159.0811, 32.0], [165.127701, 12.0], [170.114395, 12.0], [180.063202, 18.0], [191.107407, 111.0], [206.151901, 13.0], [217.121796, 21.0], [224.165298, 75.0], [231.140594, 31.0], [234.1474, 23.0], [246.190201, 13.0], [247.172897, 10.0], [250.145096, 141.0], [251.128204, 20.0], [260.127594, 19.0], [261.134491, 12.0], [264.197601, 17.0], [268.156708, 500.0], [269.15979, 46.0], [278.141205, 45.0], [290.177094, 105.0], [291.160797, 24.0], [296.151001, 32.0], [308.187897, 256.0], [309.195099, 12.0], [336.185913, 15.0], [354.195496, 14.0], [474.249298, 34.0], [488.264801, 23.0], [506.275513, 164.0], [507.283691, 11.0], [520.289124, 55.0], [538.302612, 999.0], [539.304626, 168.0], [540.302979, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 72.0207 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:1473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332124", "EXTRACTSCAN": "10585", "SCANS": "10585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9360000000-b366b99778b45e3eab44"}, "peaks": [[57.033199, 82.0], [59.012501, 549.0], [59.417301, 43.0], [71.012497, 306.0], [72.030602, 40.0], [73.028198, 100.0], [75.007401, 91.0], [83.048698, 39.0], [84.837402, 50.0], [85.028297, 98.0], [85.064598, 90.0], [85.157097, 37.0], [87.044098, 96.0], [89.023201, 180.0], [97.065102, 46.0], [101.023102, 152.0], [101.059196, 70.0], [113.022903, 57.0], [115.074997, 131.0], [119.033401, 61.0], [137.0961, 52.0], [145.085999, 76.0], [150.619202, 45.0], [152.358704, 37.0], [196.207001, 37.0], [200.960098, 37.0], [217.107498, 332.0], [235.081299, 68.0], [235.118607, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dimethoxybenzoic acid (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:2513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332125", "EXTRACTSCAN": "10586", "SCANS": "10586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-c325af4977e32eb49d58"}, "peaks": [[50.716301, 22.0], [60.978001, 27.0], [70.987099, 52.0], [70.990601, 28.0], [71.2929, 29.0], [75.007103, 28.0], [77.0383, 30.0], [97.028297, 68.0], [105.033203, 113.0], [107.049004, 245.0], [111.043404, 40.0], [123.043404, 96.0], [135.043594, 153.0], [140.590607, 28.0], [149.060394, 39.0], [151.038605, 62.0], [153.054794, 180.0], [169.582306, 26.0], [173.206299, 27.0], [181.033798, 62.0], [181.049606, 999.0], [225.0401, 218.0], [225.113098, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6'-Sialyl-N-acetyllactosamine (delta mass: 226.2691 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S070:scan:3225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332126", "EXTRACTSCAN": "10587", "SCANS": "10587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0010024090-6beb8a1f608e174b1411"}, "peaks": [[166.018295, 54.0], [179.055206, 53.0], [209.043701, 185.0], [225.016693, 95.0], [290.089813, 251.0], [291.089294, 53.0], [328.988312, 56.0], [366.946899, 54.0], [470.149689, 141.0], [512.159912, 64.0], [534.142029, 144.0], [554.172424, 85.0], [572.183289, 273.0], [573.184021, 103.0], [655.218506, 86.0], [671.18457, 59.0], [673.228882, 999.0], [674.230774, 281.0], [809.157593, 108.0], [810.129883, 88.0], [810.184509, 69.0], [810.280823, 386.0], [811.274597, 245.0], [812.32251, 78.0], [816.304321, 58.0], [819.233215, 105.0], [819.275024, 122.0], [819.302185, 112.0], [820.295471, 112.0], [822.108215, 77.0], [825.255127, 53.0], [829.232788, 51.0], [833.246216, 66.0], [836.230774, 57.0], [836.28717, 59.0], [839.221985, 52.0], [841.175415, 51.0], [843.292725, 72.0], [844.156189, 57.0], [847.160217, 52.0], [861.193726, 83.0], [863.240723, 58.0], [865.316711, 79.0], [867.263977, 57.0], [868.265686, 115.0], [875.212708, 58.0], [879.218628, 53.0], [883.202881, 72.0], [883.288574, 69.0], [891.252014, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 386.1931 Da; putative annotation: N/A; putative formula: C24H26N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:10776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332127", "EXTRACTSCAN": "10588", "SCANS": "10588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l70-9825000000-e8f2667309f92127bea9"}, "peaks": [[53.196098, 159.0], [53.584499, 139.0], [54.572498, 156.0], [59.013199, 475.0], [60.7677, 148.0], [64.5522, 167.0], [67.162003, 146.0], [71.013397, 999.0], [73.029099, 187.0], [73.6231, 138.0], [83.085403, 185.0], [89.024002, 503.0], [90.251503, 165.0], [90.805397, 158.0], [101.0243, 619.0], [103.058197, 156.0], [113.024399, 344.0], [122.032799, 171.0], [125.024498, 193.0], [131.034805, 357.0], [152.679901, 171.0], [161.045593, 266.0], [169.014206, 739.0], [180.042694, 179.0], [195.065994, 387.0], [211.134598, 237.0], [225.076599, 413.0], [238.300293, 184.0], [300.999115, 249.0], [328.091614, 166.0], [339.124298, 321.0], [347.880615, 154.0], [352.337708, 159.0], [355.175507, 512.0], [365.505402, 202.0], [368.064209, 185.0], [373.805603, 187.0], [524.680786, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 70.0412 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB18:scan:748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332128", "EXTRACTSCAN": "10589", "SCANS": "10589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ed-3920000000-2da4372a18eae6a078ce"}, "peaks": [[59.013302, 107.0], [86.024696, 359.0], [86.061401, 80.0], [91.056297, 318.0], [103.054001, 262.0], [118.040398, 47.0], [118.065498, 23.0], [147.0448, 507.0], [162.057098, 96.0], [162.093994, 82.0], [164.072205, 999.0], [190.086807, 430.0], [234.0896, 33.0], [234.114197, 411.0], [234.160095, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 93.8422 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.854000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M4-0803-NEG:scan:3494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332129", "EXTRACTSCAN": "10590", "SCANS": "10590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fs-9427000000-0e88ac90121a39c06321"}, "peaks": [[41.998699, 15.0], [78.712502, 22.0], [78.958702, 644.0], [96.9692, 589.0], [111.020302, 218.0], [136.039307, 16.0], [138.979507, 113.0], [150.980896, 101.0], [162.840195, 56.0], [162.979294, 19.0], [164.034805, 18.0], [192.9888, 78.0], [211.001404, 201.0], [262.011993, 24.0], [280.027313, 191.0], [323.030396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309222 Flavonol base + 2O, 1MeO (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332130", "EXTRACTSCAN": "10591", "SCANS": "10591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0090000000-926db5a7aa3e31aa94c8"}, "peaks": [[134.036102, 12.0], [190.999298, 29.0], [196.050995, 11.0], [200.047897, 11.0], [211.040207, 15.0], [212.048904, 16.0], [227.033401, 23.0], [228.042496, 13.0], [231.067093, 16.0], [239.034607, 30.0], [240.042801, 101.0], [255.028397, 22.0], [256.036194, 16.0], [267.029297, 21.0], [268.031891, 17.0], [282.05249, 14.0], [283.02301, 48.0], [284.032013, 584.0], [299.056, 999.0], [379.013, 130.0], [379.045502, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 602.2075 Da; putative annotation: N/A; putative formula: C30H26N12OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332131", "EXTRACTSCAN": "10592", "SCANS": "10592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-075l-8923400000-8d13368641291acaf403"}, "peaks": [[57.5233, 173.0], [59.012901, 341.0], [70.625801, 177.0], [71.012802, 880.0], [82.723701, 192.0], [85.028702, 331.0], [87.922798, 224.0], [89.0233, 716.0], [101.0233, 233.0], [113.0233, 952.0], [128.034897, 619.0], [131.033905, 787.0], [133.410507, 187.0], [149.0448, 207.0], [177.764893, 178.0], [204.695206, 197.0], [221.860397, 311.0], [245.062393, 235.0], [309.120697, 825.0], [328.054993, 215.0], [380.754791, 200.0], [423.150513, 557.0], [441.160309, 999.0], [573.202087, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 118.0057 Da; putative annotation: N/A; putative formula: C7H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:6612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332132", "EXTRACTSCAN": "10593", "SCANS": "10593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-2980000000-00580585ddbcdabb3479"}, "peaks": [[58.912998, 24.0], [59.013, 76.0], [71.012901, 41.0], [73.571602, 22.0], [85.028603, 73.0], [88.0392, 28.0], [89.023399, 135.0], [94.0289, 44.0], [97.028397, 30.0], [101.023499, 91.0], [110.023697, 169.0], [112.075897, 25.0], [113.023598, 39.0], [124.039001, 27.0], [130.087097, 27.0], [134.036697, 48.0], [149.059601, 46.0], [150.091202, 28.0], [163.060303, 713.0], [175.095306, 70.0], [192.066101, 43.0], [193.050095, 279.0], [193.105606, 51.0], [219.113998, 64.0], [223.593201, 35.0], [235.118393, 999.0], [237.124298, 36.0], [253.102905, 25.0], [266.05661, 36.0], [281.082611, 115.0], [281.115112, 160.0], [281.147888, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 646.236 Da; putative annotation: N/A; putative formula: C28H30N12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332133", "EXTRACTSCAN": "10594", "SCANS": "10594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-9832510000-127167db21ab1862af65"}, "peaks": [[59.012798, 170.0], [71.012802, 377.0], [78.895798, 69.0], [89.023499, 999.0], [101.023697, 142.0], [113.023598, 440.0], [128.034103, 261.0], [131.033997, 419.0], [149.045197, 118.0], [173.441696, 90.0], [191.055801, 113.0], [220.509003, 83.0], [220.528595, 198.0], [245.067795, 145.0], [291.108704, 168.0], [309.119507, 411.0], [406.981812, 88.0], [423.150604, 286.0], [427.102997, 84.0], [441.165009, 565.0], [573.201477, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 748.4513 Da; putative annotation: N/A; putative formula: C40H64N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8469:scan:437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332134", "EXTRACTSCAN": "10595", "SCANS": "10595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-5911000001-65ba6fae5095aeccaf69"}, "peaks": [[71.015503, 30.0], [73.030197, 33.0], [83.013603, 39.0], [85.029297, 165.0], [87.008003, 24.0], [89.024696, 127.0], [97.029297, 61.0], [99.010399, 43.0], [99.045097, 462.0], [101.024803, 478.0], [111.009903, 44.0], [111.045898, 54.0], [112.011398, 17.0], [113.024498, 569.0], [114.029404, 26.0], [119.0355, 101.0], [125.024696, 184.0], [129.021606, 47.0], [131.035995, 64.0], [139.041504, 26.0], [143.034393, 216.0], [145.0504, 23.0], [149.046204, 21.0], [158.020798, 19.0], [159.029694, 133.0], [161.0448, 999.0], [162.049896, 37.0], [179.055496, 406.0], [203.058304, 25.0], [221.067398, 189.0], [235.082504, 32.0], [245.067001, 81.0], [263.077209, 234.0], [305.0896, 134.0], [323.098999, 362.0], [333.251312, 32.0], [477.323914, 44.0], [637.40448, 22.0], [719.44397, 20.0], [799.450989, 62.0], [800.452271, 17.0], [881.487793, 137.0], [882.490784, 35.0], [943.48999, 284.0], [944.482727, 83.0], [961.503174, 152.0], [962.506287, 48.0], [1043.543823, 870.0], [1044.545288, 310.0], [1045.55188, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Histamine (delta mass: 244.1065 Da; putative annotation: N/A; putative formula: C12H23O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:8045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332135", "EXTRACTSCAN": "10596", "SCANS": "10596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-8900000000-346108070cc78607e443"}, "peaks": [[67.029404, 131.0], [67.029602, 221.0], [67.0299, 269.0], [67.030197, 200.0], [67.030403, 115.0], [73.039902, 101.0], [73.040199, 176.0], [73.040497, 229.0], [73.040802, 180.0], [73.0411, 106.0], [80.037804, 107.0], [80.0382, 100.0], [81.045197, 225.0], [81.045502, 381.0], [81.045799, 470.0], [81.046204, 350.0], [81.046501, 200.0], [82.017303, 80.0], [93.0448, 274.0], [93.045197, 535.0], [93.0457, 791.0], [93.046097, 722.0], [93.046501, 447.0], [93.046898, 194.0], [108.056801, 92.0], [110.070602, 131.0], [110.071198, 427.0], [110.071701, 749.0], [110.072304, 999.0], [110.0728, 803.0], [110.073402, 476.0], [110.073898, 174.0], [130.085999, 100.0], [130.0867, 175.0], [130.087402, 228.0], [130.088104, 178.0], [130.088806, 103.0], [137.035599, 82.0], [143.119202, 82.0], [149.082397, 93.0], [149.083206, 131.0], [149.084106, 110.0], [154.059799, 96.0], [154.060699, 254.0], [154.0616, 427.0], [154.0625, 521.0], [154.0634, 382.0], [154.064301, 213.0], [310.151215, 91.0], [310.153809, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 45.9432 Da; putative annotation: N/A; putative formula: C14H19N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.984000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SerumSRM909c:scan:1015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332136", "EXTRACTSCAN": "10597", "SCANS": "10597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-3920000000-33f2f4e251cd4c31e98f"}, "peaks": [[53.842499, 25.0], [57.034199, 54.0], [59.013599, 97.0], [62.254101, 26.0], [71.013802, 194.0], [72.008797, 38.0], [72.992996, 224.0], [75.008698, 404.0], [85.029404, 128.0], [87.008598, 157.0], [89.0243, 79.0], [92.061897, 31.0], [97.029198, 67.0], [99.008598, 270.0], [108.914803, 62.0], [112.985397, 55.0], [129.019394, 965.0], [131.034805, 64.0], [136.985703, 300.0], [146.558395, 41.0], [154.996201, 793.0], [159.029602, 163.0], [176.070908, 31.0], [177.040405, 548.0], [178.920105, 32.0], [180.899994, 553.0], [180.973007, 167.0], [195.051102, 312.0], [222.909698, 162.0], [222.983307, 93.0], [223.045898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 172.0891 Da; putative annotation: N/A; putative formula: C12H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:7290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332137", "EXTRACTSCAN": "10598", "SCANS": "10598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1901000000-cd8c4fc2bc70e99d3336"}, "peaks": [[57.034199, 20.0], [61.988098, 13.0], [65.003197, 13.0], [70.867302, 22.0], [81.0345, 199.0], [82.037804, 12.0], [83.013802, 119.0], [107.013603, 12.0], [123.045097, 368.0], [123.054298, 13.0], [124.048203, 22.0], [125.016098, 12.0], [125.024399, 148.0], [151.003494, 27.0], [159.081299, 28.0], [167.034805, 999.0], [168.0383, 76.0], [169.065399, 16.0], [179.035202, 17.0], [185.097198, 100.0], [339.123413, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:2040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332138", "EXTRACTSCAN": "10599", "SCANS": "10599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-c861ba2bfc7b4b94618f"}, "peaks": [[91.175301, 11.0], [99.925598, 29.0], [115.920097, 14.0], [122.742699, 12.0], [135.239807, 12.0], [159.032394, 32.0], [175.051193, 999.0], [203.046097, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 522.1851 Da; putative annotation: N/A; putative formula: C27H39O2PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332139", "EXTRACTSCAN": "10600", "SCANS": "10600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-7316552c8cf4ae52d1e1"}, "peaks": [[59.0121, 15.0], [71.011902, 19.0], [73.027397, 43.0], [83.011398, 12.0], [89.023201, 72.0], [97.028198, 57.0], [101.022102, 227.0], [113.022102, 20.0], [115.039001, 21.0], [119.032898, 32.0], [143.033997, 185.0], [161.050003, 999.0], [179.055206, 757.0], [263.077209, 141.0], [281.089111, 20.0], [341.110107, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 13.9793 Da; putative annotation: N/A; putative formula: H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_3_T10_NEG:scan:5051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332140", "EXTRACTSCAN": "10601", "SCANS": "10601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9700000000-e1e70f9192eca115fc30"}, "peaks": [[56.428902, 130.0], [56.429298, 128.0], [59.4991, 139.0], [71.012299, 377.0], [71.012901, 676.0], [71.013397, 883.0], [71.014, 666.0], [71.014603, 366.0], [72.991402, 288.0], [72.991997, 607.0], [72.992599, 917.0], [72.993202, 829.0], [72.993797, 494.0], [72.9944, 185.0], [78.958397, 138.0], [78.959, 162.0], [78.959702, 131.0], [79.371201, 128.0], [79.371902, 137.0], [85.027702, 137.0], [85.028397, 269.0], [85.029198, 354.0], [85.0299, 325.0], [85.030701, 206.0], [89.360298, 158.0], [89.361099, 153.0], [103.001404, 139.0], [103.002403, 267.0], [103.003403, 354.0], [103.004303, 336.0], [103.005302, 226.0], [113.022903, 200.0], [113.024002, 269.0], [113.025101, 272.0], [113.026299, 209.0], [120.551498, 122.0], [120.552803, 162.0], [120.554001, 150.0], [123.304199, 131.0], [124.6922, 143.0], [124.693497, 126.0], [161.041901, 427.0], [161.043793, 760.0], [161.045807, 999.0], [161.047699, 780.0], [161.049698, 449.0], [161.051605, 145.0], [177.839996, 150.0], [177.8423, 169.0], [177.844498, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 210.1251 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:7902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332141", "EXTRACTSCAN": "10602", "SCANS": "10602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9722000000-cb12ec8527eb3db0f598"}, "peaks": [[50.112099, 33.0], [53.253201, 34.0], [53.292999, 35.0], [54.968498, 46.0], [59.0131, 999.0], [66.466797, 42.0], [71.013298, 392.0], [83.013496, 50.0], [85.028999, 84.0], [85.152496, 43.0], [85.585403, 45.0], [86.044899, 42.0], [89.024002, 447.0], [91.913002, 87.0], [95.013397, 78.0], [96.959702, 243.0], [101.0242, 447.0], [107.013702, 57.0], [113.024399, 289.0], [119.034897, 227.0], [123.008904, 82.0], [125.024399, 300.0], [141.707596, 44.0], [148.137299, 52.0], [151.003998, 82.0], [154.957596, 44.0], [169.014008, 429.0], [173.615005, 57.0], [174.723297, 49.0], [209.117798, 315.0], [215.266006, 50.0], [227.128006, 51.0], [249.040298, 61.0], [264.612701, 65.0], [286.93219, 47.0], [292.309113, 50.0], [293.029785, 142.0], [312.383209, 45.0], [328.576508, 53.0], [389.181213, 691.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 187.9439 Da; putative annotation: N/A; putative formula: CO11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.969000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:6877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332142", "EXTRACTSCAN": "10603", "SCANS": "10603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-2901000000-54480213a9cf52488968"}, "peaks": [[57.032902, 39.0], [58.9944, 18.0], [59.012299, 215.0], [71.012199, 114.0], [72.991402, 41.0], [73.027802, 20.0], [75.007202, 77.0], [78.957199, 18.0], [85.027901, 338.0], [87.006798, 39.0], [89.022697, 46.0], [95.0121, 129.0], [99.007004, 104.0], [101.022598, 24.0], [103.001999, 78.0], [113.022598, 999.0], [115.001701, 27.0], [116.926598, 82.0], [116.970703, 792.0], [117.017601, 40.0], [125.095299, 172.0], [129.017303, 42.0], [133.0121, 19.0], [141.015198, 79.0], [143.105698, 26.0], [157.012299, 18.0], [168.026199, 18.0], [169.085098, 20.0], [172.095703, 34.0], [175.022903, 346.0], [179.916595, 19.0], [183.100601, 34.0], [187.095596, 951.0], [193.032806, 59.0], [198.9375, 97.0], [198.972794, 27.0], [214.968002, 36.0], [216.947205, 16.0], [220.911407, 20.0], [258.959595, 119.0], [261.888306, 21.0], [275.116302, 37.0], [281.245514, 25.0], [292.049408, 36.0], [303.036896, 23.0], [307.073303, 100.0], [329.053589, 25.0], [363.0466, 86.0], [363.127289, 213.0], [363.172913, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 57.9588 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_33_HILICneg:scan:13482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332143", "EXTRACTSCAN": "10604", "SCANS": "10604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9500060000-f8ce0e1cd321a6468da1"}, "peaks": [[59.014099, 755.0], [71.014099, 401.0], [85.030403, 193.0], [89.024902, 600.0], [101.024696, 271.0], [113.024803, 502.0], [119.036301, 242.0], [143.036606, 194.0], [243.490402, 178.0], [402.725189, 174.0], [503.162811, 999.0], [525.14093, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 154.0631 Da; putative annotation: N/A; putative formula: C8H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:7383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332144", "EXTRACTSCAN": "10605", "SCANS": "10605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jbc-2930000000-815c3ded7677d11c5364"}, "peaks": [[59.013199, 243.0], [63.662701, 97.0], [71.013298, 891.0], [73.0289, 494.0], [83.013397, 180.0], [85.029099, 398.0], [90.9646, 111.0], [91.914803, 107.0], [95.013802, 140.0], [99.008499, 142.0], [101.0242, 999.0], [109.029404, 735.0], [112.985497, 104.0], [113.0242, 526.0], [115.0037, 104.0], [118.165199, 115.0], [123.008797, 193.0], [124.574203, 101.0], [125.024399, 349.0], [129.167007, 103.0], [131.717697, 105.0], [134.653397, 99.0], [141.531601, 105.0], [145.434204, 104.0], [151.003601, 637.0], [152.011307, 233.0], [153.019394, 417.0], [159.030106, 149.0], [161.045502, 866.0], [163.003601, 800.0], [169.014099, 699.0], [177.666504, 115.0], [178.998703, 326.0], [185.306503, 101.0], [190.998703, 535.0], [191.148407, 105.0], [203.035202, 96.0], [206.993607, 434.0], [208.001602, 241.0], [227.0354, 173.0], [231.029297, 127.0], [232.624496, 102.0], [241.035095, 627.0], [252.305801, 100.0], [255.030502, 344.0], [269.103088, 772.0], [270.106415, 110.0], [273.175598, 108.0], [287.031403, 143.0], [299.019989, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 446.3389 Da; putative annotation: N/A; putative formula: C28H46O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_3:scan:2921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332145", "EXTRACTSCAN": "10606", "SCANS": "10606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-5900505000-138a8d7134fc663c789c"}, "peaks": [[57.033501, 18.0], [59.012798, 78.0], [69.038803, 24.0], [69.043404, 18.0], [71.012802, 89.0], [72.991699, 21.0], [73.028297, 10.0], [75.007599, 167.0], [85.022499, 13.0], [85.028297, 277.0], [87.0075, 62.0], [89.0233, 44.0], [95.012802, 94.0], [99.007599, 138.0], [101.023201, 11.0], [103.002403, 66.0], [111.007301, 14.0], [111.330299, 12.0], [112.984398, 36.0], [113.0233, 752.0], [113.036201, 11.0], [114.026398, 21.0], [115.002403, 42.0], [117.018097, 59.0], [129.018097, 47.0], [136.052094, 72.0], [139.002106, 16.0], [149.059692, 246.0], [155.3479, 11.0], [157.013, 34.0], [175.023804, 271.0], [241.117706, 13.0], [253.068298, 11.0], [295.264496, 53.0], [427.318115, 21.0], [444.322388, 30.0], [445.33139, 874.0], [445.405701, 11.0], [445.518494, 11.0], [446.335114, 117.0], [559.362, 43.0], [603.352478, 26.0], [620.419983, 18.0], [621.363281, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332146", "EXTRACTSCAN": "10607", "SCANS": "10607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9850030000-cb08a9d50a63308044c5"}, "peaks": [[50.9133, 103.0], [52.316799, 100.0], [52.458099, 108.0], [54.973099, 98.0], [57.967602, 93.0], [59.0126, 308.0], [59.506699, 99.0], [61.876099, 104.0], [62.325298, 115.0], [71.012604, 308.0], [71.769203, 95.0], [74.566101, 120.0], [76.039497, 118.0], [79.469902, 121.0], [85.113503, 108.0], [89.023201, 651.0], [94.212601, 138.0], [97.185799, 130.0], [101.0233, 633.0], [108.588097, 104.0], [113.023201, 332.0], [118.588898, 116.0], [119.033897, 388.0], [120.039398, 117.0], [125.023598, 164.0], [126.611298, 118.0], [161.0448, 193.0], [163.539398, 106.0], [178.131805, 107.0], [179.055496, 180.0], [193.071198, 290.0], [220.919601, 601.0], [220.934799, 207.0], [220.944901, 264.0], [220.954697, 243.0], [220.964005, 165.0], [230.953506, 122.0], [285.052399, 118.0], [355.124695, 196.0], [517.177124, 999.0], [548.931274, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 374.0979 Da; putative annotation: N/A; putative formula: C16H26N2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep2:scan:1692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332147", "EXTRACTSCAN": "10608", "SCANS": "10608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n2a-9700030000-d01575b141b783592914"}, "peaks": [[57.034401, 23.0], [57.465401, 47.0], [59.013699, 351.0], [71.013901, 338.0], [72.993202, 76.0], [73.029602, 64.0], [78.959099, 159.0], [83.014, 62.0], [85.029602, 137.0], [87.008797, 165.0], [89.024597, 413.0], [95.014, 32.0], [96.960197, 950.0], [96.969902, 73.0], [97.029602, 31.0], [98.060997, 33.0], [98.9561, 45.0], [99.008797, 76.0], [100.040604, 63.0], [101.024498, 459.0], [103.920303, 24.0], [109.029701, 24.0], [110.976097, 39.0], [111.009003, 25.0], [113.024597, 496.0], [117.0196, 26.0], [119.035103, 203.0], [125.024696, 51.0], [126.056396, 25.0], [127.040398, 23.0], [129.019501, 50.0], [131.035095, 39.0], [139.040405, 37.0], [142.051193, 28.0], [143.035507, 112.0], [145.051193, 26.0], [149.045807, 26.0], [152.071899, 23.0], [159.030594, 30.0], [161.045898, 220.0], [170.046295, 56.0], [179.056503, 197.0], [193.036102, 25.0], [193.072205, 177.0], [221.066895, 66.0], [263.077515, 31.0], [355.125214, 326.0], [517.177612, 999.0], [553.10968, 60.0], [553.153198, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of picroside II (delta mass: 512.1713 Da; putative annotation: N/A; putative formula: C26H29N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1023.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8486:scan:297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332148", "EXTRACTSCAN": "10609", "SCANS": "10609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-0981040000-924059dfe5e77d67c57b"}, "peaks": [[81.034401, 14.0], [85.030197, 28.0], [97.033699, 11.0], [107.013, 20.0], [108.022499, 11.0], [111.009697, 34.0], [113.026604, 16.0], [123.0467, 147.0], [124.020897, 26.0], [125.023201, 35.0], [136.018906, 19.0], [145.029297, 20.0], [151.004395, 40.0], [151.039505, 54.0], [152.010696, 56.0], [153.014206, 11.0], [163.0392, 36.0], [166.024994, 30.0], [167.034607, 691.0], [168.041397, 16.0], [181.050797, 30.0], [189.055801, 15.0], [192.042892, 49.0], [202.026306, 11.0], [207.067093, 94.0], [220.0383, 27.0], [231.067902, 10.0], [235.061905, 999.0], [236.066803, 43.0], [247.059601, 11.0], [265.074402, 28.0], [349.095306, 143.0], [350.098999, 22.0], [511.148895, 564.0], [512.151794, 78.0], [513.146973, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 254.1158 Da; putative annotation: N/A; putative formula: C13H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2fl_neg:scan:1603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332149", "EXTRACTSCAN": "10610", "SCANS": "10610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-1090000000-c4122a7f889a4b01f076"}, "peaks": [[68.7332, 27.0], [68.873802, 33.0], [71.012802, 65.0], [83.330902, 34.0], [92.217796, 77.0], [95.877502, 35.0], [127.075104, 44.0], [207.138901, 38.0], [220.145706, 109.0], [221.153107, 592.0], [235.131302, 56.0], [236.103897, 999.0], [293.174408, 304.0], [380.629211, 43.0], [433.568787, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 174.0796 Da; putative annotation: N/A; putative formula: C10H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_50uM_NEG_02:scan:2815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332150", "EXTRACTSCAN": "10611", "SCANS": "10611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1912000000-fb5c234a909d7d84abb9"}, "peaks": [[59.012501, 185.0], [69.022697, 12.0], [99.924599, 14.0], [115.919701, 28.0], [116.0495, 97.0], [142.065308, 30.0], [144.0811, 57.0], [174.078705, 13.0], [188.071106, 999.0], [246.079697, 48.0], [259.087189, 19.0], [260.095306, 15.0], [290.129913, 110.0], [302.128815, 11.0], [318.160706, 36.0], [344.14151, 26.0], [362.105286, 10.0], [362.151215, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:10328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332151", "EXTRACTSCAN": "10612", "SCANS": "10612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-5944000000-1a3e95c003a86e56eae1"}, "peaks": [[50.328201, 60.0], [51.626999, 53.0], [52.616402, 51.0], [54.3242, 45.0], [55.141701, 61.0], [55.4841, 54.0], [60.379601, 59.0], [60.5308, 60.0], [60.822201, 48.0], [62.286999, 53.0], [62.5354, 56.0], [62.681801, 63.0], [63.981602, 53.0], [65.2146, 61.0], [67.671501, 53.0], [68.387703, 64.0], [83.049797, 361.0], [89.659798, 63.0], [93.759804, 62.0], [97.242203, 57.0], [97.999702, 61.0], [103.623398, 62.0], [108.445396, 73.0], [109.029404, 182.0], [109.648102, 65.0], [112.051903, 63.0], [121.029503, 466.0], [123.600098, 65.0], [127.301399, 61.0], [130.983795, 95.0], [135.996002, 68.0], [147.044998, 338.0], [158.543304, 69.0], [158.978302, 374.0], [164.444901, 67.0], [171.631805, 70.0], [179.071304, 280.0], [205.086807, 990.0], [206.090607, 191.0], [226.965897, 72.0], [327.124115, 999.0], [328.127411, 242.0], [361.987091, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cedeodarin (delta mass: 318.07 Da; putative annotation: N/A; putative formula: C11H14N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_GA2_01_3196:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332152", "EXTRACTSCAN": "10613", "SCANS": "10613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0889000000-25e28b5fa254c0c96633"}, "peaks": [[121.030296, 27.0], [123.044197, 13.0], [137.017593, 14.0], [139.0392, 357.0], [141.022003, 13.0], [148.054398, 13.0], [149.022202, 25.0], [151.0401, 19.0], [164.051498, 11.0], [165.018997, 53.0], [166.026993, 48.0], [167.035202, 30.0], [173.065903, 10.0], [175.040802, 11.0], [176.873901, 10.0], [177.017899, 91.0], [190.027298, 11.0], [191.030502, 12.0], [193.013199, 128.0], [194.023193, 21.0], [195.025803, 14.0], [203.073105, 11.0], [213.059097, 46.0], [227.067902, 13.0], [229.087097, 17.0], [245.074493, 23.0], [255.058807, 23.0], [273.075989, 132.0], [289.070312, 189.0], [299.057404, 493.0], [316.561096, 13.0], [317.066895, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N2-(3-Hydroxydodecanoyl)asparaginylglutamamide (delta mass: 46.0021 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3216:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332153", "EXTRACTSCAN": "10614", "SCANS": "10614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0395100000-86cc935bd80899844f09"}, "peaks": [[96.008202, 85.0], [125.0317, 90.0], [142.063004, 104.0], [155.043594, 175.0], [180.072296, 101.0], [181.064102, 120.0], [198.082199, 22.0], [223.081894, 168.0], [240.103607, 83.0], [241.0923, 999.0], [244.196503, 54.0], [282.105896, 56.0], [282.138, 62.0], [300.129089, 575.0], [300.167206, 125.0], [338.997498, 128.0], [456.278412, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of tras-4-Hydroxycinnamic acid sulfate (delta mass: 32.0269 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:2552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332154", "EXTRACTSCAN": "10615", "SCANS": "10615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-f8ea03672bcf44f0ee5b"}, "peaks": [[79.955704, 24.0], [80.963799, 44.0], [119.048897, 195.0], [163.039093, 999.0], [181.049698, 59.0], [195.065506, 15.0], [242.996506, 214.0], [275.023712, 19.0], [275.116211, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 61.9053 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.956000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_V:scan:514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332155", "EXTRACTSCAN": "10616", "SCANS": "10616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0900000000-f9190b0883aa4b5e9f73"}, "peaks": [[59.013, 10.0], [79.956902, 80.0], [96.9599, 11.0], [99.925697, 82.0], [100.933601, 11.0], [107.050301, 115.0], [108.045601, 119.0], [115.920898, 61.0], [116.928596, 39.0], [136.016602, 158.0], [140.960693, 98.0], [143.952194, 13.0], [144.923203, 15.0], [150.020203, 15.0], [150.056198, 46.0], [151.0401, 999.0], [152.034897, 617.0], [156.955597, 140.0], [169.087494, 47.0], [175.941895, 62.0], [184.905594, 12.0], [184.950394, 599.0], [185.951508, 30.0], [186.934402, 36.0], [187.007004, 77.0], [187.098206, 17.0], [187.942307, 32.0], [202.9617, 36.0], [213.076706, 34.0], [230.996597, 229.0], [231.087906, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 43.9015 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:3621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332156", "EXTRACTSCAN": "10617", "SCANS": "10617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-1900000000-3b2223809b9482b94fd8"}, "peaks": [[92.9254, 224.0], [92.996399, 187.0], [108.895798, 486.0], [121.023399, 256.0], [122.0373, 855.0], [137.063797, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 77.9858 Da; putative annotation: N/A; putative formula: C3H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:3980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332157", "EXTRACTSCAN": "10618", "SCANS": "10618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-9720000000-9bde8a635eff2884ed54"}, "peaks": [[57.0331, 48.0], [59.012299, 325.0], [61.9869, 12.0], [71.012299, 95.0], [72.9916, 31.0], [73.027802, 16.0], [75.007202, 152.0], [76.978401, 241.0], [78.957603, 37.0], [80.915199, 43.0], [80.963501, 21.0], [85.027901, 453.0], [87.007103, 76.0], [89.022797, 390.0], [95.012199, 167.0], [96.959, 20.0], [99.007103, 208.0], [99.014297, 15.0], [103.002098, 84.0], [111.007004, 19.0], [113.022697, 999.0], [114.026001, 18.0], [115.001801, 45.0], [117.017601, 111.0], [124.005501, 53.0], [124.039001, 65.0], [129.017395, 74.0], [139.002304, 12.0], [141.0159, 13.0], [145.0961, 15.0], [157.012405, 29.0], [170.908401, 12.0], [171.025803, 140.0], [171.076202, 13.0], [171.101395, 24.0], [171.137604, 32.0], [175.022995, 196.0], [183.112503, 12.0], [222.445297, 12.0], [234.999802, 15.0], [252.849304, 93.0], [252.894699, 16.0], [252.980698, 24.0], [253.009796, 240.0], [253.036407, 20.0], [253.068207, 15.0], [253.118607, 23.0], [253.145798, 13.0], [253.180099, 26.0], [253.216293, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asn-Val (delta mass: 35.9754 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:4615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332158", "EXTRACTSCAN": "10619", "SCANS": "10619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4920000000-22e8c73c0767083d40f4"}, "peaks": [[58.0289, 86.0], [58.029099, 186.0], [58.029301, 295.0], [58.029499, 317.0], [58.029701, 212.0], [58.0299, 106.0], [70.028999, 36.0], [70.029297, 67.0], [70.029503, 95.0], [70.0298, 82.0], [70.030098, 49.0], [98.023399, 61.0], [98.023903, 158.0], [98.0243, 263.0], [98.024803, 314.0], [98.025299, 227.0], [98.025703, 126.0], [98.026199, 39.0], [113.034103, 86.0], [113.034698, 195.0], [113.035202, 313.0], [113.035797, 339.0], [113.0364, 229.0], [113.037003, 118.0], [116.069702, 97.0], [116.070297, 335.0], [116.0709, 663.0], [116.071404, 999.0], [116.071999, 952.0], [116.072601, 602.0], [116.073196, 277.0], [116.073799, 78.0], [127.086197, 53.0], [127.086899, 98.0], [127.087502, 140.0], [127.088203, 123.0], [127.088898, 75.0], [169.098099, 36.0], [213.085205, 38.0], [213.0867, 68.0], [213.088104, 93.0], [213.0896, 77.0], [213.091095, 46.0], [230.109894, 45.0], [230.111603, 137.0], [230.113205, 233.0], [230.114899, 297.0], [230.116501, 227.0], [230.118195, 132.0], [230.119797, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 2,3-dioxo-1,4-dihydroquinoline-4-carboxylate (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332159", "EXTRACTSCAN": "10620", "SCANS": "10620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0890000000-bec212a66636f34e666c"}, "peaks": [[158.023697, 396.0], [160.039307, 25.0], [176.034393, 337.0], [186.018906, 225.0], [204.029602, 15.0], [232.061203, 999.0], [272.041199, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 372.179 Da; putative annotation: N/A; putative formula: C13H25N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097049_n:scan:1201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332160", "EXTRACTSCAN": "10621", "SCANS": "10621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mt-3911010000-4a55b4e7281295cfc0c2"}, "peaks": [[58.3204, 38.0], [59.012402, 772.0], [71.012299, 133.0], [73.027802, 95.0], [85.027901, 95.0], [87.007103, 41.0], [87.043701, 46.0], [96.958504, 44.0], [97.661003, 39.0], [98.700104, 37.0], [101.023003, 78.0], [111.007896, 50.0], [112.9841, 61.0], [113.023201, 61.0], [115.318001, 34.0], [120.345497, 33.0], [121.028198, 75.0], [123.043999, 46.0], [125.059601, 59.0], [137.023697, 202.0], [137.059799, 118.0], [138.031006, 71.0], [139.0392, 47.0], [139.075607, 56.0], [151.039398, 39.0], [153.054901, 282.0], [153.092102, 37.0], [155.070801, 41.0], [159.1017, 141.0], [169.921707, 41.0], [179.0345, 131.0], [179.071701, 40.0], [181.013107, 60.0], [182.021896, 104.0], [183.029602, 171.0], [189.091904, 84.0], [195.064804, 52.0], [197.044998, 999.0], [197.062607, 71.0], [197.080994, 54.0], [239.056305, 133.0], [258.164886, 44.0], [269.140686, 168.0], [289.071991, 60.0], [371.174591, 62.0], [389.182709, 352.0], [495.188995, 126.0], [509.205414, 73.0], [537.197021, 58.0], [569.219482, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 146.0375 Da; putative annotation: N/A; putative formula: C2H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-B-CC:scan:4715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332161", "EXTRACTSCAN": "10622", "SCANS": "10622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9320000000-8699138470c8d83ed4d6"}, "peaks": [[50.2649, 33.0], [57.033001, 83.0], [59.012299, 51.0], [67.770699, 37.0], [70.463699, 36.0], [71.012497, 39.0], [73.027802, 81.0], [75.598999, 39.0], [85.028, 999.0], [87.605301, 39.0], [92.110497, 57.0], [102.721298, 46.0], [129.017807, 94.0], [147.028595, 96.0], [149.059692, 46.0], [157.0121, 50.0], [159.951004, 40.0], [191.0186, 230.0], [209.029602, 403.0], [231.448502, 39.0], [246.255402, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 125.947 Da; putative annotation: N/A; putative formula: CH6O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332162", "EXTRACTSCAN": "10623", "SCANS": "10623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1190120000-7c2996d862ae5c48befd"}, "peaks": [[54.574799, 13.0], [58.004799, 14.0], [59.012402, 49.0], [61.987, 50.0], [64.130302, 16.0], [83.011803, 17.0], [104.8386, 20.0], [107.591202, 19.0], [117.033302, 68.0], [125.023102, 55.0], [173.023193, 51.0], [175.003098, 58.0], [283.060791, 65.0], [289.071899, 25.0], [293.045807, 999.0], [293.079712, 31.0], [294.049408, 192.0], [311.056305, 116.0], [312.058685, 22.0], [413.088898, 195.0], [414.091492, 48.0], [414.835785, 18.0], [577.156982, 336.0], [578.157288, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 338.0398 Da; putative annotation: N/A; putative formula: C14H6N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:10640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332163", "EXTRACTSCAN": "10624", "SCANS": "10624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-3900100000-2afd89a885a154ffa2bf"}, "peaks": [[50.938499, 57.0], [51.198799, 54.0], [54.5578, 58.0], [56.545399, 58.0], [57.7495, 63.0], [59.013199, 206.0], [59.237999, 62.0], [69.209503, 63.0], [71.013397, 184.0], [83.050003, 352.0], [84.007698, 62.0], [89.0242, 218.0], [91.212799, 73.0], [97.029297, 77.0], [104.076599, 66.0], [107.165001, 68.0], [112.3489, 65.0], [112.985703, 120.0], [123.008797, 438.0], [123.810097, 69.0], [125.085899, 68.0], [127.731499, 80.0], [139.003693, 66.0], [141.019394, 167.0], [151.003601, 999.0], [152.063797, 69.0], [155.799194, 70.0], [159.726395, 75.0], [165.055695, 257.0], [166.058807, 85.0], [169.014297, 191.0], [181.086899, 68.0], [189.092102, 950.0], [190.095398, 152.0], [190.183701, 72.0], [193.928406, 90.0], [195.066406, 212.0], [274.034393, 77.0], [295.133514, 376.0], [327.219208, 75.0], [330.873108, 70.0], [364.589386, 78.0], [410.023193, 82.0], [447.144897, 390.0], [448.147308, 162.0], [452.61319, 84.0], [517.02533, 89.0], [524.166016, 69.0], [527.398987, 85.0], [625.360229, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304851 Amygdalin (delta mass: 457.1493 Da; putative annotation: N/A; putative formula: C23H27N3O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "913.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_GA8_01_8309:scan:235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332164", "EXTRACTSCAN": "10625", "SCANS": "10625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1946200000-568a0c8b12505a07c98e"}, "peaks": [[71.013603, 44.0], [89.023903, 61.0], [95.013702, 74.0], [96.206398, 24.0], [99.024902, 18.0], [99.042503, 29.0], [101.022499, 100.0], [111.018303, 35.0], [113.027496, 45.0], [119.035797, 64.0], [125.023399, 127.0], [127.038498, 17.0], [131.036194, 80.0], [133.029099, 29.0], [138.084, 12.0], [139.654099, 12.0], [143.033905, 168.0], [145.051605, 25.0], [145.6436, 31.0], [147.045807, 18.0], [149.043304, 29.0], [159.028503, 29.0], [161.044296, 402.0], [162.856201, 12.0], [167.036102, 14.0], [179.054703, 215.0], [184.946396, 26.0], [187.968201, 26.0], [188.059097, 55.0], [189.059998, 28.0], [202.050003, 24.0], [203.054504, 33.0], [221.066895, 237.0], [231.053406, 17.0], [245.071198, 64.0], [263.077087, 323.0], [263.800598, 17.0], [294.0242, 13.0], [294.101501, 17.0], [305.078308, 12.0], [309.03241, 25.0], [312.132996, 18.0], [323.096985, 999.0], [324.102203, 52.0], [455.080597, 15.0], [455.711395, 14.0], [456.150696, 372.0], [457.155609, 96.0], [457.4505, 15.0], [874.240417, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 406.1086 Da; putative annotation: N/A; putative formula: C20H22O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:5901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332165", "EXTRACTSCAN": "10626", "SCANS": "10626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9710104000-33d91d32eb93019548cd"}, "peaks": [[55.939899, 23.0], [56.617901, 26.0], [58.005299, 71.0], [59.013199, 298.0], [66.455803, 29.0], [68.486099, 27.0], [71.013298, 999.0], [72.9925, 90.0], [73.029099, 68.0], [83.011902, 48.0], [85.029198, 127.0], [87.008797, 220.0], [89.024101, 714.0], [95.013702, 43.0], [97.029099, 81.0], [101.024399, 635.0], [111.007698, 36.0], [113.0242, 362.0], [119.035103, 125.0], [125.024101, 137.0], [131.034805, 43.0], [141.016907, 267.0], [143.035004, 109.0], [153.016998, 247.0], [161.0457, 44.0], [165.016998, 159.0], [167.033493, 41.0], [179.056, 134.0], [195.027695, 49.0], [203.056305, 50.0], [221.067093, 159.0], [225.037399, 40.0], [243.049194, 275.0], [340.804413, 37.0], [341.110199, 58.0], [363.091492, 58.0], [383.119202, 165.0], [405.101593, 363.0], [443.140594, 62.0], [443.873688, 34.0], [507.135986, 46.0], [665.214111, 729.0], [687.197205, 791.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 131.0934 Da; putative annotation: N/A; putative formula: C6H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:1450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332166", "EXTRACTSCAN": "10627", "SCANS": "10627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-d2b003975a1772ab4354"}, "peaks": [[59.013401, 70.0], [71.013397, 36.0], [89.024597, 170.0], [101.0215, 33.0], [113.022797, 51.0], [119.034401, 20.0], [129.686707, 10.0], [130.087204, 999.0], [131.035004, 27.0], [143.034195, 27.0], [154.946793, 13.0], [161.045807, 21.0], [179.053604, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of curcumin CollisionEnergy:102040 (delta mass: 302.1645 Da; putative annotation: N/A; putative formula: C18H18N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332167", "EXTRACTSCAN": "10628", "SCANS": "10628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dj-0912000000-91ead362303141de3740"}, "peaks": [[56.1759, 20.0], [66.917603, 23.0], [76.7145, 24.0], [99.447197, 25.0], [112.984596, 34.0], [113.505501, 28.0], [120.080803, 130.0], [124.0756, 172.0], [128.729401, 28.0], [134.036194, 370.0], [135.0439, 67.0], [149.059799, 999.0], [158.036407, 94.0], [160.015793, 119.0], [173.060196, 610.0], [175.039307, 727.0], [176.0448, 28.0], [180.001297, 25.0], [185.670197, 29.0], [193.050201, 56.0], [202.027405, 44.0], [217.050201, 519.0], [219.089493, 66.0], [225.178802, 38.0], [257.167603, 58.0], [283.096985, 31.0], [335.853088, 32.0], [343.16629, 191.0], [346.137299, 29.0], [350.141388, 30.0], [367.11911, 633.0], [367.161896, 53.0], [368.122406, 45.0], [369.146912, 92.0], [379.1185, 65.0], [493.233795, 43.0], [520.214111, 35.0], [531.613586, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of curcumin CollisionEnergy:102040 (delta mass: 340.1314 Da; putative annotation: N/A; putative formula: C13H28N2O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332168", "EXTRACTSCAN": "10629", "SCANS": "10629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mt-3978000000-1c37a9d095d3f970ef20"}, "peaks": [[53.7444, 108.0], [56.676998, 108.0], [58.187698, 116.0], [62.979599, 99.0], [83.266098, 107.0], [94.119003, 141.0], [99.0439, 286.0], [115.793602, 139.0], [134.036102, 277.0], [149.059998, 999.0], [173.059799, 642.0], [175.039505, 304.0], [205.086304, 259.0], [210.370407, 139.0], [217.050095, 609.0], [224.385498, 143.0], [233.081894, 379.0], [256.555389, 119.0], [258.996185, 142.0], [282.209198, 149.0], [327.124786, 426.0], [339.12439, 744.0], [341.080902, 129.0], [367.119507, 465.0], [379.11969, 396.0], [382.332489, 137.0], [583.021912, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 166.9991 Da; putative annotation: N/A; putative formula: C4H10NPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332169", "EXTRACTSCAN": "10630", "SCANS": "10630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-789fa69423c4e13548c4"}, "peaks": [[52.502602, 27.0], [54.2458, 35.0], [59.377701, 29.0], [61.147499, 32.0], [71.707199, 32.0], [72.044899, 46.0], [74.024399, 284.0], [75.668098, 32.0], [80.884697, 36.0], [84.044899, 96.0], [93.631798, 33.0], [98.024399, 65.0], [99.039902, 30.0], [99.739403, 31.0], [104.034897, 86.0], [104.522797, 33.0], [116.035103, 385.0], [128.035095, 285.0], [137.606003, 34.0], [143.670807, 32.0], [146.039093, 50.0], [146.045502, 999.0], [147.727203, 33.0], [173.455902, 42.0], [173.463303, 64.0], [180.856995, 39.0], [191.583496, 39.0], [233.145905, 35.0], [241.012695, 31.0], [268.881409, 33.0], [279.116608, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380395-01_C29H42N4O6_5-Carbamimidamido-2-(4,6'-dihydroxy-2',5',5',8a'-tetramethyl-6-oxo-3',4',4a',5',6,6',7',8,8',8a'-decahydro-2'H-spiro[furo[2,3-e]isoindole-2,1'-naphthalen]-7(3H)-yl)pentanoic acid (delta mass: 46.0094 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_GE7_01_8230:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332170", "EXTRACTSCAN": "10631", "SCANS": "10631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000390000-539e17055f327dfd4906"}, "peaks": [[174.030197, 11.0], [185.501999, 10.0], [274.122101, 12.0], [290.132385, 19.0], [455.297211, 13.0], [480.286407, 41.0], [497.313904, 287.0], [540.045471, 11.0], [540.728577, 11.0], [541.303223, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381308-01_C47H76O17_(3beta,5xi,9xi,18xi,22beta)-22,25-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid (delta mass: 46.0095 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:4432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332171", "EXTRACTSCAN": "10632", "SCANS": "10632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0200000009-5d266f02f3886ab3d5a0"}, "peaks": [[67.200203, 13.0], [71.012398, 14.0], [85.028099, 31.0], [85.875801, 13.0], [101.282402, 41.0], [113.023697, 25.0], [131.033707, 52.0], [143.033905, 31.0], [151.393005, 15.0], [163.060104, 25.0], [170.206894, 14.0], [175.435303, 14.0], [194.658096, 15.0], [205.071503, 76.0], [258.965088, 16.0], [393.265015, 18.0], [457.225311, 21.0], [535.647095, 15.0], [615.394592, 20.0], [732.364624, 15.0], [788.405273, 18.0], [893.491272, 24.0], [911.505005, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 189.113 Da; putative annotation: N/A; putative formula: C8H11N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:6205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332172", "EXTRACTSCAN": "10633", "SCANS": "10633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-6940000000-1ca752687ca3ad7b99f5"}, "peaks": [[57.0331, 45.0], [59.012299, 255.0], [71.012299, 63.0], [72.991402, 23.0], [73.028, 15.0], [75.007202, 169.0], [83.012398, 11.0], [85.027901, 363.0], [87.007202, 55.0], [89.022797, 42.0], [95.012199, 124.0], [99.007103, 168.0], [103.001999, 58.0], [107.0485, 201.0], [111.006798, 13.0], [113.022598, 999.0], [115.0019, 31.0], [116.970299, 19.0], [117.017502, 95.0], [118.967796, 33.0], [124.005798, 12.0], [129.017502, 68.0], [157.012299, 33.0], [164.069397, 15.0], [172.1073, 11.0], [175.022903, 223.0], [188.1064, 84.0], [200.952896, 30.0], [201.0233, 40.0], [243.878799, 23.0], [258.132385, 24.0], [261.889709, 32.0], [265.068695, 21.0], [282.955109, 21.0], [283.080109, 854.0], [364.137695, 114.0], [364.185699, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 272.1513 Da; putative annotation: N/A; putative formula: C16H20N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332173", "EXTRACTSCAN": "10634", "SCANS": "10634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2029000000-bbf168ac4badea5820d2"}, "peaks": [[53.013699, 15.0], [71.012802, 34.0], [78.957901, 14.0], [80.964104, 581.0], [96.959, 51.0], [108.989799, 18.0], [164.047699, 53.0], [177.0177, 19.0], [177.055405, 20.0], [179.034302, 113.0], [203.035095, 16.0], [224.371002, 23.0], [231.176102, 30.0], [242.985596, 19.0], [254.986603, 26.0], [273.150085, 21.0], [275.165009, 185.0], [276.17041, 33.0], [289.144897, 289.0], [289.179504, 25.0], [290.147003, 89.0], [290.986786, 23.0], [292.982788, 16.0], [302.987, 29.0], [303.160004, 179.0], [303.30011, 16.0], [304.163208, 30.0], [304.980896, 77.0], [305.174713, 27.0], [318.980896, 28.0], [319.264099, 25.0], [335.186798, 285.0], [336.188995, 72.0], [338.986298, 15.0], [340.985504, 39.0], [346.995209, 24.0], [348.991089, 17.0], [363.127014, 27.0], [363.181396, 999.0], [363.256714, 56.0], [364.185394, 261.0], [364.931305, 19.0], [365.191711, 61.0], [366.983185, 59.0], [368.97699, 45.0], [386.986694, 19.0], [388.986603, 29.0], [406.972595, 17.0], [407.173096, 53.0], [407.233185, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 626.3142 Da; putative annotation: N/A; putative formula: C26H54N6O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332174", "EXTRACTSCAN": "10635", "SCANS": "10635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000020-e75e9971fc2c87b0c26e"}, "peaks": [[51.984402, 26.0], [55.018101, 83.0], [59.010201, 69.0], [59.013, 991.0], [59.015999, 39.0], [60.130402, 32.0], [60.256401, 28.0], [71.0131, 709.0], [72.992302, 38.0], [73.028801, 139.0], [83.013397, 74.0], [85.024498, 34.0], [85.028801, 235.0], [87.008301, 85.0], [89.023804, 500.0], [89.4897, 62.0], [95.013702, 76.0], [97.029099, 51.0], [99.008598, 52.0], [101.024101, 541.0], [101.443604, 32.0], [103.414597, 31.0], [111.503502, 34.0], [113.0242, 366.0], [119.034698, 258.0], [125.0242, 127.0], [131.035004, 48.0], [143.034698, 94.0], [161.045395, 140.0], [179.055893, 268.0], [221.066895, 227.0], [238.984299, 37.0], [270.025513, 36.0], [276.342987, 34.0], [481.262299, 138.0], [625.30188, 55.0], [643.314026, 154.0], [805.369629, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 263.1846 Da; putative annotation: N/A; putative formula: C11H25N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH2_1:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332175", "EXTRACTSCAN": "10636", "SCANS": "10636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9170000000-0276d72838a7c702ac92"}, "peaks": [[50.166901, 85.0], [58.004799, 115.0], [59.012501, 456.0], [68.177002, 83.0], [70.527199, 232.0], [71.012299, 263.0], [72.9916, 117.0], [74.548103, 78.0], [89.0233, 271.0], [90.215103, 81.0], [102.195503, 83.0], [110.864502, 89.0], [133.212997, 89.0], [189.555206, 95.0], [205.979996, 86.0], [216.171204, 999.0], [228.1707, 304.0], [232.457108, 91.0], [301.498596, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 206.0939 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332176", "EXTRACTSCAN": "10637", "SCANS": "10637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-7950000000-293c7e4e5906059629c2"}, "peaks": [[53.713501, 21.0], [58.005402, 32.0], [59.013199, 162.0], [71.013298, 438.0], [72.992599, 35.0], [81.316902, 21.0], [85.029099, 37.0], [87.0084, 36.0], [89.0242, 523.0], [94.980698, 101.0], [101.0242, 71.0], [106.042397, 158.0], [113.024399, 70.0], [119.034897, 68.0], [124.695, 21.0], [133.284698, 25.0], [138.032394, 232.0], [143.034897, 29.0], [161.045395, 44.0], [161.097198, 821.0], [161.110596, 48.0], [179.056107, 167.0], [182.021393, 33.0], [205.086899, 999.0], [213.750397, 22.0], [244.704193, 26.0], [355.446198, 27.0], [511.781006, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of fructose 6-phosphate - 40.0 eV (delta mass: 162.0535 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep3:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332177", "EXTRACTSCAN": "10638", "SCANS": "10638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9120100000-1da057f59ea116a95dce"}, "peaks": [[53.080399, 28.0], [55.020401, 27.0], [55.392799, 30.0], [55.644199, 27.0], [65.448196, 30.0], [78.957802, 839.0], [79.042801, 31.0], [87.007698, 36.0], [88.987, 50.0], [96.959, 79.0], [96.968399, 999.0], [100.038902, 35.0], [104.356102, 35.0], [112.263199, 30.0], [113.023201, 44.0], [128.159302, 36.0], [138.979004, 78.0], [144.612595, 31.0], [152.341797, 39.0], [172.831604, 44.0], [172.902603, 41.0], [199.000793, 43.0], [219.563095, 170.0], [219.576096, 129.0], [241.012405, 69.0], [246.916504, 35.0], [259.022095, 269.0], [301.031586, 45.0], [311.950714, 33.0], [372.861786, 36.0], [421.074402, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine 3-O-sulfate (delta mass: 57.9594 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF58_NEG:scan:772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332178", "EXTRACTSCAN": "10639", "SCANS": "10639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1890000000-37fc79d5cc05de56b110"}, "peaks": [[52.836899, 18.0], [57.738899, 18.0], [59.1702, 17.0], [79.956703, 33.0], [80.693398, 18.0], [81.773003, 21.0], [88.742798, 22.0], [93.033798, 22.0], [116.610199, 20.0], [125.057404, 17.0], [129.382996, 19.0], [148.075897, 547.0], [148.764008, 18.0], [148.775894, 28.0], [148.797195, 27.0], [148.808395, 26.0], [148.818604, 20.0], [165.361099, 17.0], [166.086395, 152.0], [172.990601, 39.0], [244.064697, 28.0], [246.042999, 999.0], [304.002686, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 209.1207 Da; putative annotation: N/A; putative formula: C15H15N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332179", "EXTRACTSCAN": "10640", "SCANS": "10640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4962000000-03ecdb11859d3ebaed4a"}, "peaks": [[59.0144, 187.0], [71.016403, 86.0], [89.024597, 445.0], [101.025299, 62.0], [113.024902, 217.0], [119.0364, 73.0], [120.076103, 112.0], [121.087502, 29.0], [129.102997, 10.0], [131.029999, 81.0], [143.038498, 80.0], [146.091507, 43.0], [149.042297, 87.0], [161.043198, 129.0], [164.124496, 68.0], [179.057297, 435.0], [208.114395, 999.0], [214.034805, 52.0], [388.073608, 70.0], [388.12619, 131.0], [388.146912, 17.0], [388.16571, 70.0], [388.187103, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:18-1:scan:3657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332180", "EXTRACTSCAN": "10641", "SCANS": "10641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006y-5900000000-6bfca0912af427070c61"}, "peaks": [[57.798698, 31.0], [58.9156, 35.0], [59.014, 259.0], [61.988499, 74.0], [67.159897, 38.0], [71.014099, 179.0], [72.993202, 364.0], [73.029602, 82.0], [85.029404, 261.0], [89.024498, 67.0], [101.025002, 76.0], [103.004097, 150.0], [113.024696, 349.0], [120.917198, 36.0], [129.020203, 38.0], [131.035507, 76.0], [143.991898, 37.0], [157.970703, 34.0], [178.060394, 74.0], [193.035706, 999.0], [193.055298, 57.0], [196.070694, 550.0], [214.487106, 31.0], [219.646606, 33.0], [264.518005, 35.0], [278.013214, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 207.83 Da; putative annotation: N/A; putative formula: H2O-1P2S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D1_TS_A_Hilic_Neg:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332181", "EXTRACTSCAN": "10642", "SCANS": "10642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-1912000000-54f12fbc273afcfa668f"}, "peaks": [[73.0289, 286.0], [79.388802, 74.0], [83.539001, 62.0], [89.023903, 287.0], [92.565903, 71.0], [97.028801, 106.0], [97.598503, 59.0], [100.372803, 82.0], [101.023697, 495.0], [106.3601, 66.0], [107.677803, 58.0], [109.6269, 65.0], [112.984901, 314.0], [113.023697, 157.0], [115.039299, 97.0], [118.322304, 74.0], [118.4879, 62.0], [119.034401, 74.0], [126.149803, 64.0], [128.780594, 67.0], [143.034195, 201.0], [146.322495, 77.0], [154.966599, 61.0], [154.9729, 333.0], [161.044601, 999.0], [162.8927, 144.0], [168.988297, 133.0], [173.403793, 515.0], [179.055298, 292.0], [221.065399, 389.0], [263.076202, 97.0], [270.230103, 73.0], [281.086487, 117.0], [315.792389, 68.0], [318.978302, 273.0], [319.980103, 159.0], [341.107208, 261.0], [368.973511, 92.0], [383.117798, 599.0], [425.12851, 179.0], [440.861786, 65.0], [503.157013, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 88.016 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332182", "EXTRACTSCAN": "10643", "SCANS": "10643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-5790000000-53752bf73992296d08a2"}, "peaks": [[53.321701, 34.0], [57.0093, 37.0], [58.493301, 37.0], [65.111298, 42.0], [71.012901, 48.0], [78.640198, 45.0], [85.028503, 595.0], [92.475899, 44.0], [101.023804, 45.0], [102.274902, 47.0], [109.187698, 37.0], [113.869301, 38.0], [115.002701, 70.0], [115.460197, 48.0], [127.372002, 40.0], [129.018204, 73.0], [133.013199, 274.0], [139.564194, 36.0], [140.248505, 45.0], [143.098495, 55.0], [147.029099, 65.0], [182.488602, 51.0], [191.019104, 254.0], [209.029495, 999.0], [218.324799, 65.0], [218.679504, 43.0], [241.497299, 43.0], [256.226288, 42.0], [265.620605, 44.0], [275.299805, 43.0], [278.870789, 78.0], [289.939789, 43.0], [297.083313, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332183", "EXTRACTSCAN": "10644", "SCANS": "10644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-07469e1efcac861aad1c"}, "peaks": [[55.0499, 82.0], [55.200199, 75.0], [55.252899, 76.0], [59.0126, 154.0], [69.827202, 75.0], [74.799202, 98.0], [80.757896, 81.0], [84.490997, 101.0], [85.028503, 999.0], [94.920097, 80.0], [97.053497, 93.0], [129.018402, 130.0], [137.716202, 85.0], [137.827896, 105.0], [147.028702, 91.0], [153.231003, 79.0], [191.018997, 311.0], [214.429703, 90.0], [219.352707, 76.0], [251.039398, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl glucuronide; LC-tDDA; CE20 (delta mass: 54.0106 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332184", "EXTRACTSCAN": "10645", "SCANS": "10645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9700000000-5c1bdd83d541d90c01e5"}, "peaks": [[57.0331, 131.0], [59.012501, 640.0], [71.012497, 398.0], [72.991798, 100.0], [75.007202, 251.0], [82.635101, 52.0], [85.028, 652.0], [87.007401, 145.0], [89.023102, 157.0], [91.803299, 70.0], [93.378197, 49.0], [95.012299, 183.0], [99.007202, 219.0], [103.001999, 48.0], [109.028702, 50.0], [113.023003, 469.0], [115.002403, 87.0], [117.017998, 119.0], [124.006104, 81.0], [130.064804, 71.0], [142.065201, 186.0], [154.022598, 51.0], [158.059799, 414.0], [186.055206, 999.0], [186.070999, 101.0], [213.086594, 52.0], [269.508606, 55.0], [344.341492, 55.0], [362.161407, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 254.1155 Da; putative annotation: N/A; putative formula: C13H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332185", "EXTRACTSCAN": "10646", "SCANS": "10646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9410100000-e35bc0a3ff574263d05d"}, "peaks": [[56.1894, 85.0], [57.033298, 99.0], [59.012501, 581.0], [63.023399, 112.0], [71.012299, 554.0], [72.991699, 233.0], [73.027901, 98.0], [75.007401, 509.0], [85.028099, 917.0], [87.007301, 249.0], [89.023201, 136.0], [93.809799, 105.0], [95.012001, 141.0], [99.007202, 317.0], [106.658699, 112.0], [106.928703, 99.0], [113.022903, 999.0], [135.0439, 320.0], [185.117706, 505.0], [253.1073, 589.0], [253.144196, 166.0], [292.178497, 131.0], [314.271301, 114.0], [334.791901, 121.0], [429.148102, 125.0], [429.214813, 569.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308964 Pentasaccharides (Hex-Hex-Hex-Hex-Hex) (delta mass: 35.9802 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_QC_01:scan:4036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332186", "EXTRACTSCAN": "10647", "SCANS": "10647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0000010090-a0223f8dc1f71a718604"}, "peaks": [[161.044098, 12.0], [179.062393, 19.0], [341.117798, 36.0], [383.120514, 57.0], [443.132385, 30.0], [443.147614, 20.0], [503.14679, 54.0], [545.172913, 174.0], [647.206787, 37.0], [827.26593, 722.0], [863.247498, 999.0], [863.344177, 127.0], [863.385376, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-hydroxyphenylacetic acid - 40.0 eV (delta mass: 118.0262 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332187", "EXTRACTSCAN": "10648", "SCANS": "10648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-4920000000-d5cb001ce96fca41f432"}, "peaks": [[55.650799, 80.0], [59.012299, 98.0], [59.998402, 88.0], [67.017303, 95.0], [69.033096, 125.0], [71.012497, 160.0], [71.040298, 185.0], [79.955902, 109.0], [81.033401, 139.0], [93.033501, 106.0], [95.048798, 156.0], [96.779701, 100.0], [96.959297, 89.0], [97.028297, 90.0], [99.007599, 102.0], [107.048897, 999.0], [121.064499, 307.0], [123.043999, 268.0], [125.022598, 122.0], [135.044006, 135.0], [137.487595, 83.0], [139.075104, 220.0], [143.033707, 97.0], [151.038895, 211.0], [165.054901, 530.0], [183.065506, 111.0], [193.359497, 93.0], [200.648102, 89.0], [209.044998, 377.0], [227.055603, 520.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ambrosic acid (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:2254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332188", "EXTRACTSCAN": "10649", "SCANS": "10649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0091000000-4f4399afedab76543103"}, "peaks": [[78.918404, 17.0], [80.916496, 10.0], [177.128403, 20.0], [191.106796, 26.0], [201.128799, 42.0], [203.107697, 15.0], [217.086899, 13.0], [217.123306, 19.0], [217.1604, 15.0], [219.139297, 252.0], [221.1185, 66.0], [233.119095, 12.0], [245.118301, 23.0], [261.077515, 12.0], [261.112305, 24.0], [261.149597, 30.0], [263.128906, 999.0], [304.865112, 18.0], [305.067413, 17.0], [305.103485, 43.0], [305.139496, 185.0], [305.176086, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 59.0379 Da; putative annotation: N/A; putative formula: C2H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:2738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332189", "EXTRACTSCAN": "10650", "SCANS": "10650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jb9-1920000000-4f1660858336efa419b1"}, "peaks": [[82.029198, 444.0], [94.1157, 222.0], [98.830299, 172.0], [99.0084, 288.0], [108.0457, 204.0], [108.610703, 146.0], [112.040497, 202.0], [113.615501, 223.0], [113.624802, 174.0], [124.039803, 166.0], [124.076698, 722.0], [126.056198, 257.0], [133.794006, 169.0], [150.056, 880.0], [150.092606, 230.0], [153.019196, 251.0], [168.066895, 999.0], [194.045197, 281.0], [198.201797, 177.0], [212.0569, 870.0], [212.093399, 376.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 68.0857 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:1050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332190", "EXTRACTSCAN": "10651", "SCANS": "10651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dm-4439100000-d2753c429f964515bcb4"}, "peaks": [[56.793701, 39.0], [59.014198, 197.0], [60.551498, 43.0], [62.591499, 39.0], [63.5914, 35.0], [66.378899, 39.0], [69.367996, 35.0], [71.014297, 131.0], [73.029999, 39.0], [75.009399, 83.0], [85.029999, 111.0], [89.024696, 176.0], [99.009499, 44.0], [101.025002, 107.0], [113.024902, 271.0], [119.035004, 45.0], [121.0299, 501.0], [131.035294, 41.0], [138.951996, 57.0], [149.046204, 66.0], [179.056198, 39.0], [222.973602, 50.0], [231.0522, 82.0], [249.0625, 692.0], [309.068787, 60.0], [353.058685, 115.0], [371.099701, 726.0], [393.107391, 999.0], [393.1745, 99.0], [395.116089, 64.0], [411.116302, 242.0], [439.110107, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2-hydroxy-4,7,7-trimethyl-5-bicyclo[2.2.1]heptanyl)oxy]oxane-3,4,5-triol (delta mass: 20.0065 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332191", "EXTRACTSCAN": "10652", "SCANS": "10652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5904300000-c633e49da751cafbf966"}, "peaks": [[52.071701, 68.0], [59.0131, 262.0], [71.013397, 511.0], [73.0289, 222.0], [74.024498, 78.0], [85.029099, 206.0], [89.0243, 127.0], [101.0243, 441.0], [106.760803, 80.0], [113.024498, 337.0], [119.388397, 92.0], [124.017502, 85.0], [125.024696, 154.0], [131.034698, 96.0], [159.029907, 121.0], [161.045395, 847.0], [167.035202, 108.0], [176.866302, 90.0], [254.577393, 78.0], [292.941986, 92.0], [331.176392, 999.0], [398.010803, 91.0], [456.005707, 93.0], [463.217712, 980.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 164.0107 Da; putative annotation: N/A; putative formula: C8H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:7638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332192", "EXTRACTSCAN": "10653", "SCANS": "10653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-3396001000-51beb65f3fcf3df70442"}, "peaks": [[58.977402, 42.0], [64.0504, 48.0], [65.0019, 51.0], [68.996399, 40.0], [69.190102, 404.0], [79.970901, 45.0], [91.017303, 56.0], [96.777397, 86.0], [96.782799, 49.0], [138.466797, 41.0], [165.018097, 79.0], [177.233307, 44.0], [178.997696, 118.0], [181.013306, 310.0], [193.012405, 70.0], [194.021301, 48.0], [205.013306, 431.0], [207.010101, 80.0], [207.029007, 900.0], [207.048492, 74.0], [247.059601, 63.0], [249.076202, 164.0], [255.232498, 159.0], [311.222504, 183.0], [358.605194, 64.0], [383.185303, 95.0], [385.201813, 999.0], [567.464417, 61.0], [589.44281, 146.0], [635.284424, 161.0], [635.584778, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 358.1628 Da; putative annotation: N/A; putative formula: C17H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run995:scan:1557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332193", "EXTRACTSCAN": "10654", "SCANS": "10654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1911010000-f7e852241a2711661434"}, "peaks": [[71.013802, 70.0], [73.029404, 142.0], [83.013802, 12.0], [85.029404, 52.0], [87.008698, 35.0], [87.045097, 20.0], [89.024399, 106.0], [96.960098, 12.0], [101.024399, 311.0], [103.0401, 100.0], [109.029701, 14.0], [113.024597, 11.0], [115.0401, 80.0], [117.034599, 28.0], [119.035004, 57.0], [119.050301, 23.0], [125.024498, 28.0], [127.0401, 14.0], [131.035004, 98.0], [135.008896, 30.0], [143.035004, 87.0], [145.029602, 224.0], [145.050705, 58.0], [150.032303, 66.0], [161.024506, 19.0], [163.0401, 25.0], [163.061203, 999.0], [163.069107, 15.0], [163.073502, 18.0], [165.055695, 90.0], [167.035004, 34.0], [202.078796, 137.0], [202.095901, 35.0], [202.100601, 19.0], [205.071793, 127.0], [223.061401, 13.0], [235.082199, 22.0], [265.092987, 168.0], [307.082489, 76.0], [307.10379, 48.0], [325.114014, 96.0], [344.125793, 11.0], [359.113708, 34.0], [359.150085, 19.0], [443.1203, 17.0], [475.145386, 27.0], [475.183105, 14.0], [475.219086, 35.0], [521.16687, 160.0], [521.223999, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 274.1777 Da; putative annotation: N/A; putative formula: C14H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_E1_385:scan:1342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332194", "EXTRACTSCAN": "10655", "SCANS": "10655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zml-9540000000-28885431468063750a23"}, "peaks": [[52.1702, 106.0], [55.349602, 130.0], [56.045799, 144.0], [59.013199, 999.0], [71.013298, 509.0], [73.0289, 269.0], [77.756203, 130.0], [80.497597, 136.0], [80.742104, 126.0], [83.013603, 161.0], [85.029297, 344.0], [89.023903, 165.0], [96.110802, 137.0], [101.0242, 903.0], [113.024696, 177.0], [113.340698, 141.0], [117.248596, 143.0], [154.445801, 131.0], [161.044998, 175.0], [174.415497, 148.0], [198.869293, 164.0], [200.665405, 137.0], [211.646393, 151.0], [213.542999, 137.0], [223.700104, 158.0], [282.955505, 159.0], [291.181091, 913.0], [453.235596, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 62.1094 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_91:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332195", "EXTRACTSCAN": "10656", "SCANS": "10656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0016900000-1b4361fd8a40620c3304"}, "peaks": [[173.206299, 21.0], [175.299103, 16.0], [177.175293, 29.0], [193.065201, 18.0], [210.989594, 35.0], [213.996796, 22.0], [221.161102, 13.0], [263.235596, 15.0], [271.27301, 14.0], [277.329102, 31.0], [279.151306, 23.0], [283.283295, 22.0], [297.107086, 48.0], [299.21759, 14.0], [304.09259, 29.0], [311.274994, 25.0], [313.245697, 38.0], [315.218994, 92.0], [317.166504, 15.0], [327.13559, 34.0], [329.96991, 19.0], [341.196198, 136.0], [343.235901, 17.0], [344.487091, 17.0], [347.229401, 19.0], [348.891998, 20.0], [358.235291, 29.0], [359.139404, 302.0], [367.172394, 14.0], [370.737305, 47.0], [371.304596, 22.0], [373.458313, 30.0], [375.508392, 16.0], [378.821289, 23.0], [379.442688, 67.0], [385.096313, 289.0], [388.159698, 24.0], [389.158813, 34.0], [401.175598, 83.0], [402.361603, 182.0], [403.200714, 999.0], [404.469391, 27.0], [406.507812, 16.0], [409.368713, 76.0], [411.205597, 124.0], [415.14621, 113.0], [415.993805, 24.0], [428.2435, 50.0], [429.122986, 306.0], [431.579407, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 92.0507 Da; putative annotation: N/A; putative formula: C4H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE30:scan:4339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332196", "EXTRACTSCAN": "10657", "SCANS": "10657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1940000000-e95b19c896c2896cfdb8"}, "peaks": [[53.591301, 11.0], [56.318802, 11.0], [57.171101, 11.0], [62.797798, 13.0], [69.889397, 11.0], [69.942802, 13.0], [76.227699, 12.0], [87.194603, 11.0], [92.026497, 18.0], [93.0298, 28.0], [95.013802, 125.0], [96.014099, 13.0], [96.017097, 81.0], [97.017799, 22.0], [108.021599, 108.0], [109.025002, 60.0], [110.0252, 15.0], [124.012299, 17.0], [128.176697, 15.0], [132.981201, 38.0], [136.016495, 454.0], [137.019806, 940.0], [138.020599, 999.0], [142.540802, 12.0], [148.535004, 12.0], [160.976105, 18.0], [167.143997, 199.0], [183.081207, 13.0], [185.087708, 26.0], [191.594696, 11.0], [211.133804, 427.0], [214.788193, 13.0], [229.077194, 679.0], [229.144302, 406.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methoxybenzoic acid (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:2946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332197", "EXTRACTSCAN": "10658", "SCANS": "10658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-3900000000-5ffde1b01fd1d113e5e9"}, "peaks": [[51.4907, 55.0], [56.4034, 60.0], [58.8307, 59.0], [59.941299, 53.0], [61.036701, 66.0], [65.038002, 61.0], [69.827797, 280.0], [92.691597, 62.0], [93.033203, 710.0], [95.048599, 88.0], [96.780502, 98.0], [107.048897, 320.0], [121.019997, 84.0], [121.028, 723.0], [123.0438, 104.0], [128.988693, 68.0], [130.173706, 59.0], [133.027893, 113.0], [137.022507, 62.0], [149.022903, 141.0], [151.038803, 999.0], [165.017502, 152.0], [186.773804, 66.0], [195.028503, 858.0], [195.064804, 493.0], [195.1017, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxytetronic acid - 40.0 eV (delta mass: 488.1526 Da; putative annotation: N/A; putative formula: C27H28N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run239:scan:3633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332198", "EXTRACTSCAN": "10659", "SCANS": "10659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-c8c27bbabd32a8883de7"}, "peaks": [[55.0182, 10.0], [71.013397, 14.0], [73.028999, 21.0], [101.024399, 59.0], [117.019402, 14.0], [119.034897, 999.0], [119.049698, 41.0], [163.039993, 40.0], [325.093292, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 166.099 Da; putative annotation: cis-Pinonic acid; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332199", "EXTRACTSCAN": "10660", "SCANS": "10660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053s-9830000000-a6f754fe106388a72cfd"}, "peaks": [[57.034599, 198.0], [59.0112, 38.0], [59.013901, 549.0], [68.995796, 442.0], [69.0345, 27.0], [71.014, 280.0], [72.992996, 28.0], [73.029701, 69.0], [78.3517, 25.0], [78.959099, 32.0], [81.034798, 28.0], [83.014099, 34.0], [85.029503, 130.0], [87.045197, 53.0], [89.024498, 234.0], [91.457703, 61.0], [91.4636, 62.0], [95.013802, 37.0], [98.843498, 29.0], [99.925903, 39.0], [100.388298, 27.0], [101.024597, 183.0], [112.985901, 210.0], [113.024597, 130.0], [116.928802, 77.0], [117.055702, 31.0], [119.035004, 40.0], [123.045097, 38.0], [125.025002, 33.0], [125.060799, 68.0], [127.480301, 36.0], [135.066406, 199.0], [139.076904, 56.0], [143.036102, 30.0], [161.046204, 131.0], [179.057007, 32.0], [182.050903, 29.0], [183.102905, 999.0], [190.091507, 28.0], [200.335297, 37.0], [212.782104, 28.0], [216.005402, 39.0], [279.109985, 71.0], [297.119385, 813.0], [333.473206, 31.0], [473.170197, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 228.0424 Da; putative annotation: 2,3',4,6-Tetrahydroxybenzophenone; putative formula: C13H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332200", "EXTRACTSCAN": "10661", "SCANS": "10661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1910000000-b06ccf4b4d3fe1a5029b"}, "peaks": [[57.034, 37.0], [59.013302, 11.0], [63.023399, 125.0], [65.002701, 69.0], [71.013397, 38.0], [83.013397, 102.0], [85.029297, 11.0], [93.034401, 73.0], [95.013901, 12.0], [99.008598, 10.0], [101.0242, 22.0], [107.013901, 224.0], [125.024399, 147.0], [133.029404, 66.0], [135.045395, 11.0], [137.024597, 110.0], [143.050293, 11.0], [151.003799, 584.0], [152.011597, 18.0], [159.045593, 13.0], [161.024506, 141.0], [161.061295, 22.0], [169.014603, 56.0], [171.0457, 64.0], [173.024506, 15.0], [174.033096, 12.0], [178.998596, 999.0], [179.031799, 33.0], [187.0401, 15.0], [188.047104, 13.0], [189.055801, 217.0], [191.035095, 280.0], [199.039902, 23.0], [209.046005, 11.0], [215.036499, 31.0], [217.050705, 193.0], [239.055801, 20.0], [241.0504, 14.0], [243.030304, 26.0], [271.025604, 61.0], [369.063812, 32.0], [379.046204, 16.0], [397.055115, 31.0], [397.112793, 87.0], [397.151306, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 155.0202 Da; putative annotation: N/A; putative formula: C10H5NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_13_st2a_FR_0h_5ul_ddms2:scan:2637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332201", "EXTRACTSCAN": "10662", "SCANS": "10662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-950608ff2be59d97ef20"}, "peaks": [[131.037003, 20.0], [132.044693, 204.0], [148.039597, 19.0], [153.018707, 24.0], [156.954803, 12.0], [158.024094, 45.0], [160.039795, 999.0], [218.490997, 13.0], [247.072403, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 592.3255 Da; putative annotation: N/A; putative formula: C33H52O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332202", "EXTRACTSCAN": "10663", "SCANS": "10663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9400011200-035fc33b7f21d6a9d703"}, "peaks": [[59.012501, 999.0], [59.191601, 62.0], [59.907398, 66.0], [68.223396, 195.0], [71.012398, 174.0], [75.2882, 55.0], [85.028198, 312.0], [101.023201, 204.0], [124.014999, 93.0], [125.023399, 93.0], [132.422699, 55.0], [143.033798, 90.0], [145.048492, 61.0], [161.044601, 246.0], [290.638885, 61.0], [508.778992, 64.0], [519.29187, 74.0], [537.306824, 130.0], [555.284119, 70.0], [665.357971, 77.0], [683.367188, 178.0], [725.378784, 580.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 460.1129 Da; putative annotation: N/A; putative formula: C32H17N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_67LM_BESC-847-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run153:scan:2718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332203", "EXTRACTSCAN": "10664", "SCANS": "10664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900600030-353c8aa8b0464f4663c5"}, "peaks": [[71.013397, 62.0], [73.028999, 16.0], [79.756104, 10.0], [83.049896, 159.0], [85.0289, 33.0], [93.034302, 24.0], [99.0084, 21.0], [101.024399, 50.0], [109.029503, 124.0], [111.045097, 171.0], [113.0242, 44.0], [121.029503, 28.0], [123.045197, 370.0], [137.024506, 120.0], [145.447296, 11.0], [155.035004, 317.0], [158.563797, 11.0], [161.045502, 230.0], [178.583298, 13.0], [202.8414, 12.0], [273.098602, 27.0], [285.097809, 79.0], [317.087585, 85.0], [393.260101, 11.0], [423.1297, 999.0], [431.70929, 11.0], [439.87149, 12.0], [492.354614, 11.0], [525.094116, 13.0], [541.827026, 12.0], [561.160095, 88.0], [618.391174, 12.0], [847.268127, 71.0], [883.243286, 512.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 84.0219 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332204", "EXTRACTSCAN": "10665", "SCANS": "10665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m99-5900000000-9151647da546a92b8711"}, "peaks": [[58.182201, 211.0], [59.012798, 808.0], [71.012703, 483.0], [73.028297, 427.0], [81.869499, 213.0], [89.023201, 752.0], [100.596397, 214.0], [101.023697, 392.0], [103.399902, 245.0], [107.616203, 233.0], [111.007698, 394.0], [113.023399, 390.0], [115.067802, 256.0], [115.241203, 210.0], [128.034393, 999.0], [130.086304, 311.0], [149.044907, 314.0], [152.107101, 344.0], [158.537399, 219.0], [294.417206, 231.0], [389.174988, 248.0], [413.122803, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 131.0767 Da; putative annotation: N/A; putative formula: C6H13NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_H:scan:332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332205", "EXTRACTSCAN": "10666", "SCANS": "10666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4709000000-151f87b12bd3dbf14eb3"}, "peaks": [[59.013, 87.0], [71.0131, 69.0], [72.992401, 96.0], [73.028801, 48.0], [75.008102, 33.0], [79.956802, 43.0], [80.9645, 18.0], [85.028999, 67.0], [87.008301, 39.0], [89.023903, 50.0], [95.013397, 18.0], [99.008499, 15.0], [101.0242, 48.0], [103.003502, 51.0], [106.980698, 53.0], [113.0243, 169.0], [124.007202, 137.0], [131.034805, 41.0], [132.045303, 17.0], [133.014008, 13.0], [146.024796, 22.0], [147.032394, 22.0], [148.040405, 62.0], [152.917297, 15.0], [157.014206, 17.0], [160.040298, 72.0], [163.024094, 13.0], [174.056107, 12.0], [175.024506, 25.0], [188.985703, 12.0], [193.035202, 241.0], [194.038895, 11.0], [306.101715, 47.0], [323.099487, 12.0], [324.072998, 155.0], [324.111694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of olivil 4-O-glucopyranoside (delta mass: 584.1978 Da; putative annotation: N/A; putative formula: C23H16N22O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1121.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_GA9_01_8310:scan:245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332206", "EXTRACTSCAN": "10667", "SCANS": "10667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0905010000-adcc66e0f3bc35c3fc55"}, "peaks": [[122.036201, 17.0], [146.036499, 106.0], [161.059601, 78.0], [164.047195, 107.0], [165.051895, 25.0], [175.040604, 15.0], [176.047607, 50.0], [179.070206, 999.0], [180.040405, 77.0], [180.073303, 46.0], [190.060898, 19.0], [191.070694, 244.0], [195.065201, 495.0], [196.067993, 18.0], [207.066101, 12.0], [297.110291, 14.0], [327.124512, 73.0], [345.133301, 185.0], [346.134613, 21.0], [357.133301, 12.0], [375.144409, 896.0], [376.146606, 108.0], [537.197327, 223.0], [538.203613, 28.0], [583.213318, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 426.0531 Da; putative annotation: N/A; putative formula: C21H18N2O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332207", "EXTRACTSCAN": "10668", "SCANS": "10668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9721010000-dca029b32e74ccad27f8"}, "peaks": [[55.018902, 74.0], [57.034698, 46.0], [58.0061, 63.0], [59.013901, 838.0], [69.034698, 65.0], [71.009499, 41.0], [71.014, 948.0], [72.993103, 97.0], [73.029602, 241.0], [75.008698, 29.0], [83.014099, 197.0], [85.0298, 249.0], [87.009102, 112.0], [89.024597, 447.0], [94.272202, 30.0], [95.014, 83.0], [97.029701, 237.0], [99.008904, 46.0], [101.024597, 730.0], [113.024597, 347.0], [115.040497, 57.0], [119.034897, 183.0], [125.023903, 42.0], [131.035004, 42.0], [143.035294, 206.0], [149.0448, 26.0], [159.029404, 35.0], [161.030106, 27.0], [161.045593, 999.0], [179.050598, 628.0], [217.7957, 25.0], [221.046097, 630.0], [263.040985, 186.0], [281.048889, 59.0], [304.832886, 35.0], [335.251587, 33.0], [341.062012, 41.0], [356.983002, 25.0], [365.059296, 122.0], [383.066315, 524.0], [392.775085, 25.0], [481.489014, 28.0], [482.993011, 29.0], [545.093689, 529.0], [597.259277, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 176.0324 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:8932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332208", "EXTRACTSCAN": "10669", "SCANS": "10669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0awl-9867010000-3a789170ed2447c76bbc"}, "peaks": [[50.251598, 78.0], [59.013302, 488.0], [65.971397, 83.0], [71.013397, 194.0], [78.8405, 94.0], [80.873199, 92.0], [83.050003, 999.0], [89.024101, 482.0], [91.912201, 146.0], [91.914803, 209.0], [105.213898, 93.0], [109.029602, 358.0], [111.3004, 99.0], [113.024696, 111.0], [121.029404, 840.0], [122.032898, 156.0], [124.299103, 98.0], [133.033798, 107.0], [147.045197, 175.0], [173.911194, 104.0], [179.035004, 206.0], [182.970993, 106.0], [187.076096, 103.0], [202.207001, 106.0], [205.087097, 491.0], [219.102905, 745.0], [231.066605, 329.0], [232.070801, 114.0], [263.092804, 230.0], [311.129608, 252.0], [341.139709, 802.0], [353.102997, 130.0], [385.129608, 739.0], [386.132996, 314.0], [469.62619, 101.0], [529.689087, 106.0], [535.182312, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tyr-Val (delta mass: 118.0429 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:35_b2t3_Pbt:scan:2590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332209", "EXTRACTSCAN": "10670", "SCANS": "10670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-1970000000-59af0a480d8a10942d9c"}, "peaks": [[50.281799, 39.0], [53.699799, 37.0], [56.5341, 38.0], [69.317101, 39.0], [79.457497, 51.0], [88.529701, 40.0], [107.049301, 156.0], [111.969299, 36.0], [116.070801, 629.0], [119.050003, 47.0], [127.086601, 122.0], [129.1026, 107.0], [130.0867, 60.0], [132.563904, 44.0], [134.060196, 59.0], [138.511703, 36.0], [155.081894, 74.0], [173.093002, 218.0], [218.118301, 143.0], [235.145996, 44.0], [279.135193, 999.0], [280.098206, 122.0], [397.180908, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 185.0696 Da; putative annotation: N/A; putative formula: C9H15NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:8_b2t1_Nrp:scan:3156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332210", "EXTRACTSCAN": "10671", "SCANS": "10671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-f574b7c030b74de58b6b"}, "peaks": [[61.1339, 31.0], [66.820297, 31.0], [100.581902, 31.0], [110.304199, 32.0], [151.053101, 34.0], [156.080902, 34.0], [157.053101, 41.0], [171.0681, 40.0], [172.076202, 999.0], [172.092896, 54.0], [176.888901, 32.0], [227.764999, 37.0], [313.157104, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 864.2496 Da; putative annotation: N/A; putative formula: C31H48N2O26)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332211", "EXTRACTSCAN": "10672", "SCANS": "10672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h70-4911000000-22dc02e65f2776103d18"}, "peaks": [[71.012398, 472.0], [72.991798, 27.0], [73.028099, 81.0], [83.012398, 30.0], [85.028099, 174.0], [87.007301, 85.0], [89.023003, 998.0], [95.012398, 78.0], [97.028, 54.0], [99.007401, 53.0], [101.023003, 724.0], [102.026497, 15.0], [113.023102, 845.0], [115.038696, 21.0], [119.0336, 465.0], [125.023102, 375.0], [131.033707, 136.0], [139.038605, 18.0], [141.018097, 25.0], [143.033798, 179.0], [149.044296, 49.0], [155.033997, 15.0], [161.044403, 487.0], [162.047897, 16.0], [167.034103, 24.0], [179.055099, 999.0], [180.059204, 17.0], [185.044693, 20.0], [221.065994, 592.0], [222.068497, 17.0], [245.066299, 20.0], [249.061295, 15.0], [263.076813, 82.0], [281.085907, 30.0], [305.086304, 20.0], [323.097687, 71.0], [341.10849, 100.0], [365.107086, 19.0], [383.119293, 497.0], [384.123291, 33.0], [425.127106, 24.0], [443.138397, 16.0], [485.147491, 16.0], [503.155304, 15.0], [527.156982, 17.0], [545.171997, 288.0], [546.168884, 20.0], [707.224182, 162.0], [708.220093, 15.0], [869.28009, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 456.2367 Da; putative annotation: N/A; putative formula: C24H40O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B11_278:scan:1365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332212", "EXTRACTSCAN": "10673", "SCANS": "10673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n90-9500003000-68a21dc6d63604c88025"}, "peaks": [[59.0131, 626.0], [64.646698, 146.0], [71.013199, 695.0], [87.340698, 182.0], [87.7621, 155.0], [89.023903, 280.0], [95.272102, 154.0], [99.008102, 185.0], [101.0242, 509.0], [101.030296, 157.0], [113.024498, 290.0], [161.0457, 213.0], [162.129501, 191.0], [184.909698, 203.0], [267.525299, 168.0], [453.235687, 254.0], [615.28772, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 378.2775 Da; putative annotation: N/A; putative formula: C24H42O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B11_278:scan:2302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332213", "EXTRACTSCAN": "10674", "SCANS": "10674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9401020000-f7acbae9de115323ac80"}, "peaks": [[54.5811, 149.0], [59.013, 997.0], [63.575298, 140.0], [64.394699, 144.0], [68.388802, 170.0], [71.0131, 542.0], [73.028702, 225.0], [81.7537, 162.0], [85.0289, 290.0], [86.189903, 167.0], [87.413399, 204.0], [89.023903, 445.0], [91.8918, 223.0], [101.024101, 802.0], [109.053902, 194.0], [112.176697, 165.0], [113.0242, 285.0], [119.035004, 246.0], [139.167297, 177.0], [161.047302, 200.0], [283.768494, 183.0], [361.759705, 208.0], [375.274689, 570.0], [537.326416, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 62.0008 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF-99NEG:scan:2891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332214", "EXTRACTSCAN": "10675", "SCANS": "10675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1900000000-1a08e47e0889480b313b"}, "peaks": [[51.752602, 31.0], [53.853199, 29.0], [55.888901, 24.0], [60.709, 26.0], [66.194801, 25.0], [66.610497, 34.0], [70.518799, 23.0], [72.031998, 26.0], [77.735497, 25.0], [77.8284, 22.0], [92.050797, 86.0], [104.399696, 25.0], [108.658897, 27.0], [120.042198, 26.0], [120.046204, 259.0], [120.082497, 999.0], [126.3507, 27.0], [126.971497, 26.0], [159.242294, 25.0], [164.036194, 531.0], [164.065399, 38.0], [164.072693, 645.0], [173.463104, 57.0], [182.0466, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 72.0414 Da; putative annotation: N/A; putative formula: C4H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332215", "EXTRACTSCAN": "10676", "SCANS": "10676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1900000000-6c449298eb17ef49e713"}, "peaks": [[50.8722, 43.0], [50.933498, 42.0], [55.698002, 45.0], [59.012199, 55.0], [65.308899, 47.0], [74.181801, 42.0], [74.186401, 50.0], [76.228302, 48.0], [78.957603, 90.0], [80.382698, 43.0], [86.974998, 48.0], [91.798203, 144.0], [108.020302, 270.0], [109.027603, 67.0], [114.473099, 47.0], [121.028702, 56.0], [123.007301, 56.0], [123.0439, 338.0], [137.023193, 199.0], [137.995697, 56.0], [151.002106, 69.0], [151.038696, 134.0], [152.0103, 910.0], [158.9245, 190.0], [163.002808, 140.0], [165.018799, 73.0], [167.033798, 999.0], [181.013199, 301.0], [181.841904, 52.0], [181.8582, 48.0], [181.896194, 58.0], [195.029099, 89.0], [224.032898, 79.0], [238.892395, 143.0], [239.055893, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 424.1593 Da; putative annotation: N/A; putative formula: C28H25O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_22_HILICneg:scan:10507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332216", "EXTRACTSCAN": "10677", "SCANS": "10677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g3-9723430000-9236d804724f29230c4a"}, "peaks": [[43.0695, 181.0], [43.5084, 171.0], [59.014099, 438.0], [71.014198, 715.0], [85.029999, 515.0], [89.024696, 339.0], [101.024498, 228.0], [113.025497, 419.0], [131.035995, 591.0], [177.077896, 766.0], [229.714996, 190.0], [244.003693, 208.0], [272.727692, 204.0], [309.11969, 999.0], [423.157104, 304.0], [441.163391, 861.0], [573.195374, 910.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 134.0367 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332217", "EXTRACTSCAN": "10678", "SCANS": "10678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-1912000000-b3ff73883b10cdd725d1"}, "peaks": [[65.003197, 27.0], [83.013802, 175.0], [93.034599, 112.0], [95.013901, 15.0], [96.021698, 32.0], [97.029602, 24.0], [109.029404, 11.0], [111.008698, 11.0], [119.050301, 27.0], [121.029503, 189.0], [123.009102, 13.0], [124.016602, 309.0], [132.021606, 23.0], [138.032303, 170.0], [139.0401, 203.0], [147.045197, 23.0], [147.901901, 14.0], [147.911102, 20.0], [147.920395, 24.0], [147.930206, 17.0], [148.016693, 24.0], [149.995895, 18.0], [151.003799, 21.0], [152.011597, 111.0], [160.016907, 28.0], [163.040207, 14.0], [165.019302, 94.0], [166.027206, 822.0], [166.035294, 15.0], [173.500595, 11.0], [175.0401, 72.0], [177.019699, 17.0], [178.027206, 14.0], [181.050705, 999.0], [181.065201, 20.0], [193.050705, 122.0], [202.078796, 280.0], [202.095795, 61.0], [202.100494, 39.0], [202.107498, 25.0], [225.055603, 13.0], [226.063095, 13.0], [253.050797, 15.0], [254.058701, 33.0], [297.076813, 22.0], [315.052795, 14.0], [315.087585, 826.0], [315.107788, 14.0], [315.160187, 18.0], [315.254211, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305222 Harmine (delta mass: 78.0118 Da; putative annotation: N/A; putative formula: C5H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_15:scan:1766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332218", "EXTRACTSCAN": "10679", "SCANS": "10679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0960000000-81ff42b2df4fe80c1bd5"}, "peaks": [[196.076096, 810.0], [197.058395, 491.0], [197.058395, 759.0], [198.394302, 140.0], [199.380203, 64.0], [211.089096, 999.0], [239.0802, 555.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 480.2209 Da; putative annotation: N/A; putative formula: C27H28N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:11646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332219", "EXTRACTSCAN": "10680", "SCANS": "10680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9778000000-bb11c6195dc32689b876"}, "peaks": [[51.915001, 80.0], [54.736401, 74.0], [58.317299, 90.0], [59.013199, 86.0], [59.539398, 76.0], [59.819599, 75.0], [70.510101, 82.0], [72.3536, 95.0], [73.039299, 81.0], [74.368301, 81.0], [81.805496, 86.0], [83.049698, 220.0], [87.4702, 97.0], [91.914001, 194.0], [92.5187, 115.0], [97.820297, 101.0], [102.015701, 88.0], [106.012398, 106.0], [112.985703, 109.0], [121.029297, 385.0], [129.351807, 90.0], [129.793594, 89.0], [147.045197, 94.0], [169.014801, 99.0], [179.071396, 156.0], [189.678604, 101.0], [194.010101, 103.0], [202.039902, 109.0], [204.617905, 106.0], [205.086899, 999.0], [264.025696, 121.0], [285.361908, 115.0], [327.123688, 994.0], [328.127197, 183.0], [364.846008, 95.0], [392.715515, 106.0], [392.740509, 106.0], [741.962524, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 589.2273 Da; putative annotation: N/A; putative formula: C28H35N3O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "916.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:10596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332220", "EXTRACTSCAN": "10681", "SCANS": "10681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5956000000-d51c26b2203bb60894dd"}, "peaks": [[50.810501, 57.0], [54.966, 58.0], [79.900902, 64.0], [83.049698, 326.0], [87.040199, 76.0], [91.913101, 208.0], [93.401703, 83.0], [97.2341, 78.0], [98.310204, 68.0], [100.170998, 71.0], [100.690002, 77.0], [105.907898, 72.0], [107.8666, 62.0], [109.029701, 77.0], [112.920502, 63.0], [115.076401, 199.0], [117.798401, 71.0], [120.0439, 64.0], [121.029297, 300.0], [122.513496, 82.0], [135.044907, 134.0], [147.045105, 120.0], [163.568695, 74.0], [163.575897, 69.0], [187.0401, 206.0], [205.087006, 813.0], [206.090607, 183.0], [291.01239, 97.0], [327.123901, 999.0], [328.127106, 185.0], [365.084503, 72.0], [420.802399, 77.0], [589.127502, 79.0], [631.094421, 90.0], [716.892212, 92.0], [783.596924, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 210.053 Da; putative annotation: N/A; putative formula: C10H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:7373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332221", "EXTRACTSCAN": "10682", "SCANS": "10682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-1950000000-5a3de550000b0fcf623b"}, "peaks": [[59.013199, 35.0], [71.013496, 34.0], [85.029297, 98.0], [89.0242, 23.0], [91.913399, 81.0], [93.034401, 114.0], [99.008598, 21.0], [101.024597, 46.0], [111.045303, 43.0], [113.025002, 19.0], [125.024696, 61.0], [137.024597, 63.0], [150.032394, 165.0], [151.036194, 21.0], [155.034897, 76.0], [164.048401, 36.0], [165.019501, 30.0], [165.055496, 68.0], [169.014297, 76.0], [173.037796, 37.0], [173.045502, 999.0], [174.048706, 97.0], [177.055603, 68.0], [190.026993, 127.0], [191.020401, 51.0], [191.035599, 42.0], [191.056107, 240.0], [191.071304, 29.0], [194.022293, 55.0], [203.035507, 24.0], [205.0504, 337.0], [205.059204, 24.0], [207.029694, 37.0], [209.009399, 48.0], [209.045593, 446.0], [210.048996, 69.0], [217.014008, 25.0], [219.030197, 50.0], [221.045807, 19.0], [223.061707, 58.0], [231.030396, 64.0], [235.025406, 24.0], [235.061203, 34.0], [249.040604, 27.0], [251.019806, 23.0], [251.056503, 29.0], [263.019714, 29.0], [287.030792, 33.0], [370.693207, 19.0], [383.099091, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 33.9606 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:10481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332222", "EXTRACTSCAN": "10683", "SCANS": "10683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2549000000-913f9d14e09780b2982d"}, "peaks": [[50.4753, 40.0], [60.137798, 44.0], [73.433899, 49.0], [74.290901, 46.0], [78.772202, 52.0], [83.049896, 124.0], [85.266701, 47.0], [87.044899, 69.0], [91.9132, 100.0], [104.828796, 48.0], [109.029602, 78.0], [109.3713, 49.0], [113.014198, 48.0], [118.068398, 47.0], [121.029701, 226.0], [130.9841, 48.0], [135.045303, 79.0], [146.037399, 65.0], [147.045395, 118.0], [147.340698, 54.0], [158.978806, 217.0], [161.061203, 212.0], [177.055801, 69.0], [201.1138, 137.0], [202.481201, 52.0], [203.071503, 550.0], [204.074799, 95.0], [205.086807, 410.0], [207.103195, 93.0], [315.160492, 57.0], [325.108185, 999.0], [325.126312, 69.0], [326.112213, 198.0], [327.123901, 666.0], [327.523407, 63.0], [361.223114, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl 2,4,10-triacetyloxy-5,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (delta mass: 520.2304 Da; putative annotation: N/A; putative formula: C25H32N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1039.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_RA7_01_3153:scan:327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332223", "EXTRACTSCAN": "10684", "SCANS": "10684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0013930000-e802d4858dca34bacd10"}, "peaks": [[113.061996, 11.0], [141.055405, 32.0], [215.107697, 46.0], [241.123993, 12.0], [245.115097, 14.0], [253.123993, 19.0], [263.110413, 28.0], [263.1409, 10.0], [264.117493, 13.0], [269.116486, 14.0], [271.133789, 22.0], [279.139404, 34.0], [281.156097, 23.0], [285.148895, 41.0], [297.153198, 18.0], [303.159088, 27.0], [307.135895, 65.0], [313.144104, 12.0], [325.146088, 43.0], [331.155914, 33.0], [339.160187, 50.0], [343.153809, 28.0], [357.171295, 189.0], [358.172089, 16.0], [361.168213, 20.0], [363.18161, 18.0], [375.181396, 87.0], [385.163086, 16.0], [391.177704, 27.0], [403.171509, 10.0], [417.19339, 251.0], [418.19751, 23.0], [435.203613, 267.0], [436.206512, 29.0], [459.203308, 14.0], [477.213287, 999.0], [478.218689, 151.0], [519.224487, 521.0], [520.226379, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid (delta mass: 348.1579 Da; putative annotation: N/A; putative formula: C12H24N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3116:scan:255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332224", "EXTRACTSCAN": "10685", "SCANS": "10685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0029000000-dba9c0717c162fafabec"}, "peaks": [[185.0952, 14.0], [185.132095, 30.0], [211.114304, 36.0], [215.1465, 14.0], [223.152405, 105.0], [229.087006, 14.0], [237.128906, 18.0], [241.160095, 222.0], [255.100494, 46.0], [259.167206, 12.0], [267.134186, 16.0], [285.15329, 27.0], [303.12619, 99.0], [329.141388, 449.0], [347.152191, 999.0], [348.153503, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amorfrutin B (delta mass: 430.2079 Da; putative annotation: N/A; putative formula: C27H30N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.431000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_RG12_01_3194:scan:578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332225", "EXTRACTSCAN": "10686", "SCANS": "10686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0023900000-617b0b56899ff87f34ba"}, "peaks": [[104.795998, 41.0], [225.0914, 64.0], [264.786011, 51.0], [279.135101, 190.0], [343.001495, 35.0], [363.23291, 340.0], [366.979492, 24.0], [407.221191, 999.0], [408.221497, 85.0], [458.997986, 33.0], [465.210297, 30.0], [633.019287, 11.0], [837.43573, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 312.3181 Da; putative annotation: N/A; putative formula: C24H40O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.447000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_GG4_01_3234:scan:432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332226", "EXTRACTSCAN": "10687", "SCANS": "10687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0229000000-b2ff29affdfedf412b92"}, "peaks": [[109.032303, 37.0], [120.3349, 47.0], [120.910004, 32.0], [120.999199, 35.0], [121.029503, 32.0], [123.363197, 11.0], [147.044907, 67.0], [149.307404, 12.0], [189.095703, 153.0], [194.164001, 18.0], [199.039505, 59.0], [199.068604, 43.0], [201.111694, 186.0], [205.088898, 319.0], [270.021515, 27.0], [309.109589, 28.0], [311.127686, 999.0], [311.222595, 556.0], [312.136414, 46.0], [333.102905, 29.0], [516.210022, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_U:scan:1394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332227", "EXTRACTSCAN": "10688", "SCANS": "10688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qd-1960000000-a27300f7d6db6c7989c6"}, "peaks": [[60.992199, 21.0], [63.961601, 193.0], [64.969498, 168.0], [112.985397, 19.0], [139.993698, 166.0], [141.001602, 621.0], [142.004501, 24.0], [164.074997, 246.0], [198.059494, 632.0], [199.063293, 32.0], [221.1548, 11.0], [236.105804, 20.0], [240.1064, 86.0], [242.986206, 11.0], [247.000107, 17.0], [284.096191, 999.0], [285.098602, 92.0], [290.984009, 16.0], [330.174591, 46.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 415.2205 Da; putative annotation: N/A; putative formula: C20H33NO8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E7:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332228", "EXTRACTSCAN": "10689", "SCANS": "10689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9801010000-16ae525ff9fa0efa662c"}, "peaks": [[55.018101, 46.0], [57.033798, 39.0], [59.0131, 414.0], [71.013199, 748.0], [72.992401, 17.0], [73.0289, 310.0], [75.008598, 12.0], [83.013397, 92.0], [85.028999, 271.0], [87.008499, 38.0], [89.024002, 391.0], [95.013603, 48.0], [97.029198, 39.0], [99.008499, 118.0], [101.024101, 999.0], [111.008598, 17.0], [113.0243, 418.0], [119.034798, 144.0], [119.764297, 10.0], [125.023804, 54.0], [129.019897, 23.0], [131.034897, 29.0], [143.034897, 103.0], [149.044907, 11.0], [150.636703, 11.0], [159.029694, 67.0], [161.031998, 23.0], [161.045502, 462.0], [178.730103, 11.0], [179.056396, 38.0], [209.155106, 45.0], [221.066498, 19.0], [245.067001, 23.0], [371.207001, 348.0], [533.260986, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 63.9617 Da; putative annotation: N/A; putative formula: O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:4953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332229", "EXTRACTSCAN": "10690", "SCANS": "10690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-9770000000-8e575877ef26e8f42bc6"}, "peaks": [[69.034103, 13.0], [71.013397, 95.0], [73.028999, 16.0], [79.956902, 136.0], [80.964798, 867.0], [87.0084, 29.0], [94.980598, 154.0], [95.013702, 21.0], [97.029404, 27.0], [101.0242, 62.0], [122.9758, 495.0], [125.024498, 27.0], [127.0401, 34.0], [134.976105, 14.0], [152.986298, 258.0], [164.985992, 33.0], [182.996704, 252.0], [206.996994, 75.0], [225.007294, 13.0], [243.017899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 290.1364 Da; putative annotation: N/A; putative formula: C13H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:1633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332230", "EXTRACTSCAN": "10691", "SCANS": "10691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-2920400000-545c0f923a9c052ae51a"}, "peaks": [[71.013802, 114.0], [72.993103, 11.0], [73.029503, 136.0], [83.013802, 14.0], [85.029503, 57.0], [87.008797, 43.0], [87.045197, 19.0], [89.024399, 150.0], [95.013802, 12.0], [101.024498, 295.0], [103.040199, 89.0], [113.024498, 43.0], [115.040199, 80.0], [119.035103, 87.0], [125.024498, 23.0], [131.035095, 94.0], [137.024399, 12.0], [143.035095, 91.0], [145.050797, 52.0], [161.045593, 13.0], [163.061295, 757.0], [165.019394, 82.0], [171.102707, 21.0], [173.5009, 13.0], [179.035202, 17.0], [179.056107, 37.0], [180.042999, 71.0], [195.066406, 69.0], [202.050507, 14.0], [202.078796, 175.0], [205.071793, 157.0], [225.076904, 28.0], [235.082794, 12.0], [243.087296, 19.0], [261.134186, 24.0], [265.092987, 103.0], [307.104004, 12.0], [325.113892, 22.0], [407.129303, 15.0], [407.1922, 999.0], [453.118591, 12.0], [453.197815, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 596.394 Da; putative annotation: N/A; putative formula: C34H52N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "916.581000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332231", "EXTRACTSCAN": "10692", "SCANS": "10692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0519000000-9f2a9be93f9e7bb963aa"}, "peaks": [[107.048897, 15.0], [130.085999, 53.0], [161.096298, 14.0], [163.111603, 530.0], [191.106506, 10.0], [208.097198, 59.0], [218.1548, 19.0], [276.196808, 109.0], [320.186615, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 980.5344 Da; putative annotation: N/A; putative formula: C49H68N14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1321.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332232", "EXTRACTSCAN": "10693", "SCANS": "10693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-6911100000-e7de65fa9949ed196031"}, "peaks": [[52.113499, 80.0], [59.012299, 459.0], [69.148102, 103.0], [71.012299, 686.0], [73.164398, 125.0], [85.028099, 310.0], [87.007301, 102.0], [87.444, 107.0], [89.023003, 475.0], [91.867996, 168.0], [92.982697, 102.0], [97.028, 112.0], [101.023201, 292.0], [107.0261, 119.0], [112.984398, 154.0], [113.023003, 999.0], [116.607002, 100.0], [119.033501, 161.0], [131.033493, 509.0], [132.539703, 99.0], [143.033005, 222.0], [149.616592, 101.0], [155.0345, 113.0], [161.044205, 284.0], [179.055298, 278.0], [191.055298, 415.0], [231.505295, 101.0], [263.077911, 150.0], [271.335693, 104.0], [293.088989, 183.0], [323.09729, 234.0], [353.109711, 339.0], [413.142212, 114.0], [438.930786, 116.0], [464.973206, 119.0], [485.150696, 139.0], [549.188171, 120.0], [733.471985, 159.0], [1083.656616, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Licoricidin (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:3915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332233", "EXTRACTSCAN": "10694", "SCANS": "10694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1291700000-b609bf9b1a99435eea06"}, "peaks": [[56.641102, 19.0], [58.200001, 20.0], [58.927601, 19.0], [60.462502, 17.0], [69.805199, 18.0], [77.0243, 17.0], [77.168198, 17.0], [77.399498, 20.0], [79.713799, 19.0], [88.010696, 18.0], [89.967796, 20.0], [97.769699, 20.0], [109.064697, 23.0], [121.047897, 24.0], [130.241302, 30.0], [146.867401, 22.0], [177.090393, 153.0], [189.091797, 66.0], [192.078796, 44.0], [203.071396, 39.0], [203.107101, 321.0], [204.0784, 47.0], [205.367706, 23.0], [205.766907, 22.0], [207.101898, 218.0], [215.105698, 121.0], [218.0961, 32.0], [219.102203, 111.0], [230.095795, 23.0], [231.102203, 56.0], [233.118103, 213.0], [245.117599, 51.0], [311.092194, 26.0], [322.122498, 28.0], [339.127014, 26.0], [347.201691, 25.0], [354.14621, 28.0], [391.191406, 86.0], [410.997101, 23.0], [412.051208, 25.0], [415.499695, 24.0], [423.217804, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Antibiotic LL-Z1272.epsilon. (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:4018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332234", "EXTRACTSCAN": "10695", "SCANS": "10695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009000000-a8b27e4be0e3155734f6"}, "peaks": [[116.4048, 10.0], [156.882095, 11.0], [163.039703, 17.0], [164.046906, 22.0], [284.537415, 11.0], [369.207489, 13.0], [371.222504, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3',4'-Dihydroinfectopyrone (delta mass: 684.4076 Da; putative annotation: N/A; putative formula: C41H56N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "949.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:1462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332235", "EXTRACTSCAN": "10696", "SCANS": "10696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0940000000-6a40048d7b32d57ce6e3"}, "peaks": [[50.8251, 14.0], [52.270199, 15.0], [63.528198, 14.0], [89.022903, 18.0], [99.571999, 16.0], [113.022903, 19.0], [143.085403, 258.0], [145.101105, 999.0], [159.080399, 26.0], [162.104095, 103.0], [177.127701, 43.0], [181.100906, 18.0], [189.091293, 329.0], [189.106995, 27.0], [221.118103, 384.0], [265.108185, 585.0], [495.880798, 19.0], [521.34552, 39.0], [820.483093, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 68.026 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "157.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201905_SW_2675_neg:scan:3497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332236", "EXTRACTSCAN": "10697", "SCANS": "10697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-6900000000-1153b956a95eda6c22cc"}, "peaks": [[52.4687, 15.0], [54.233299, 14.0], [56.200401, 13.0], [59.013302, 25.0], [65.852997, 15.0], [72.880501, 15.0], [74.145699, 20.0], [82.961403, 48.0], [83.047501, 27.0], [83.050102, 361.0], [87.044601, 17.0], [87.910202, 20.0], [89.0243, 999.0], [95.050102, 26.0], [96.9599, 33.0], [100.091599, 16.0], [100.9534, 41.0], [105.519501, 16.0], [112.972298, 196.0], [112.997597, 66.0], [113.020798, 252.0], [113.060799, 149.0], [113.097099, 22.0], [114.951599, 29.0], [116.948502, 80.0], [127.039803, 54.0], [128.9673, 398.0], [130.963196, 16.0], [139.039795, 130.0], [139.076202, 17.0], [144.942993, 38.0], [156.894806, 116.0], [156.961807, 23.0], [156.987503, 37.0], [157.011307, 24.0], [157.050598, 482.0], [157.086899, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 476.2033 Da; putative annotation: N/A; putative formula: C22H24N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096834_n:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332237", "EXTRACTSCAN": "10698", "SCANS": "10698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9641010000-b4f7a8874a1ce2c76d91"}, "peaks": [[57.032799, 40.0], [57.705601, 36.0], [57.974201, 43.0], [59.012402, 228.0], [63.7873, 36.0], [69.740898, 38.0], [70.4534, 33.0], [71.012299, 82.0], [73.027802, 58.0], [78.801102, 36.0], [78.957497, 49.0], [80.299103, 37.0], [87.007401, 53.0], [87.894302, 44.0], [89.022903, 999.0], [95.929199, 48.0], [96.958603, 46.0], [101.022903, 75.0], [113.022598, 49.0], [138.030701, 41.0], [139.124603, 40.0], [143.767105, 41.0], [153.054398, 144.0], [164.047104, 94.0], [167.034103, 75.0], [182.020996, 118.0], [183.029297, 168.0], [197.0448, 514.0], [208.037903, 157.0], [223.060593, 547.0], [237.076599, 78.0], [252.563507, 44.0], [288.862091, 46.0], [309.043488, 52.0], [327.072205, 91.0], [341.089508, 138.0], [373.130615, 60.0], [415.141113, 55.0], [565.081421, 60.0], [565.160278, 154.0], [565.232178, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 332.1242 Da; putative annotation: N/A; putative formula: C15H20N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332238", "EXTRACTSCAN": "10699", "SCANS": "10699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mjr-9308010000-605db705adb57d7f7d30"}, "peaks": [[56.489899, 66.0], [57.0331, 133.0], [59.010101, 70.0], [59.012501, 519.0], [61.34, 77.0], [66.174004, 78.0], [71.012497, 432.0], [72.991798, 103.0], [75.007301, 283.0], [80.883904, 79.0], [81.568398, 87.0], [85.028198, 810.0], [89.023102, 96.0], [95.012604, 182.0], [99.007401, 285.0], [102.348701, 93.0], [109.028, 110.0], [113.023102, 715.0], [117.017899, 110.0], [154.063599, 81.0], [155.963501, 92.0], [175.024307, 174.0], [185.996201, 87.0], [249.929092, 110.0], [298.507294, 99.0], [301.069, 999.0], [316.092987, 878.0], [322.087891, 95.0], [331.082397, 175.0], [331.116608, 556.0], [331.190002, 476.0], [334.764008, 94.0], [507.145294, 446.0], [507.219391, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332239", "EXTRACTSCAN": "10700", "SCANS": "10700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-4900000000-f0ac859e653bf418983b"}, "peaks": [[50.482498, 12.0], [57.0331, 55.0], [61.987, 194.0], [63.338001, 11.0], [63.623798, 10.0], [67.0177, 17.0], [85.028099, 270.0], [85.032799, 22.0], [86.968597, 34.0], [87.003197, 14.0], [87.007401, 756.0], [94.726196, 14.0], [96.4254, 13.0], [101.022903, 12.0], [103.709099, 16.0], [111.007401, 999.0], [111.018799, 18.0], [112.010902, 65.0], [127.000099, 66.0], [128.100906, 13.0], [129.018494, 59.0], [141.015701, 21.0], [147.029205, 19.0], [151.000107, 32.0], [154.982407, 22.0], [163.950699, 17.0], [168.997894, 18.0], [169.010605, 24.0], [170.9897, 13.0], [173.007996, 41.0], [178.649506, 14.0], [191.018997, 884.0], [191.945496, 139.0], [192.0224, 70.0], [206.6306, 16.0], [213.001404, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 167.0581 Da; putative annotation: N/A; putative formula: C8H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:9491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332240", "EXTRACTSCAN": "10701", "SCANS": "10701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-4965010000-b49621dbe42e07a8d43e"}, "peaks": [[55.916302, 53.0], [57.0336, 62.0], [60.9832, 70.0], [63.919899, 57.0], [76.756104, 65.0], [78.938698, 58.0], [79.925301, 60.0], [83.049599, 422.0], [89.024002, 76.0], [104.445999, 69.0], [105.6381, 75.0], [109.029404, 153.0], [113.5439, 68.0], [116.861702, 78.0], [121.029198, 663.0], [125.509399, 70.0], [130.828705, 75.0], [140.012894, 66.0], [147.045197, 116.0], [155.149796, 77.0], [166.050705, 208.0], [170.596603, 78.0], [179.071503, 112.0], [179.388901, 81.0], [205.0867, 999.0], [206.090607, 131.0], [210.450897, 99.0], [224.274094, 96.0], [275.533386, 85.0], [300.730591, 88.0], [320.730011, 71.0], [327.123505, 886.0], [328.127899, 126.0], [330.850586, 81.0], [480.933197, 76.0], [508.182709, 96.0], [529.979004, 86.0], [583.093323, 85.0], [622.316711, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isopropyl 3-hydroxybenzoate (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_50NEG:scan:4982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332241", "EXTRACTSCAN": "10702", "SCANS": "10702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3950000000-803d8781f274c69f578d"}, "peaks": [[53.152802, 25.0], [57.831001, 30.0], [68.269798, 28.0], [69.094902, 26.0], [72.132797, 26.0], [75.620399, 25.0], [79.955498, 37.0], [79.958, 584.0], [92.027298, 107.0], [93.0354, 43.0], [96.9608, 72.0], [102.949501, 131.0], [121.436501, 30.0], [122.128998, 29.0], [123.009804, 282.0], [129.154907, 30.0], [130.067398, 458.0], [136.017807, 90.0], [137.025696, 266.0], [138.382294, 31.0], [146.939697, 112.0], [146.962494, 42.0], [148.774597, 52.0], [148.783096, 47.0], [148.801102, 58.0], [148.809998, 40.0], [148.818405, 30.0], [152.481506, 29.0], [179.072998, 999.0], [206.632202, 30.0], [211.522003, 57.0], [215.0457, 78.0], [216.983398, 126.0], [219.033798, 356.0], [220.847504, 150.0], [222.844498, 309.0], [224.565506, 81.0], [259.012787, 240.0], [259.031006, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2H-Indol-2-one, 1,3-dihydro-3-(1H-imidazol-5-ylmethylene)-5-methoxy-, (3Z)- (delta mass: 190.2397 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F7_Hand_swab_pre_Cucumber:scan:2583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332242", "EXTRACTSCAN": "10703", "SCANS": "10703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0491000000-6ba4684c0d72fc13627f"}, "peaks": [[60.417999, 24.0], [67.311798, 22.0], [67.354301, 23.0], [68.994904, 42.0], [94.995003, 32.0], [112.985901, 31.0], [115.760803, 25.0], [155.026901, 32.0], [157.0233, 66.0], [182.021194, 42.0], [182.035507, 198.0], [184.033798, 259.0], [196.053802, 48.0], [197.054901, 45.0], [198.050507, 141.0], [216.110397, 27.0], [222.070404, 454.0], [222.826294, 27.0], [223.072601, 57.0], [224.067596, 999.0], [225.070602, 41.0], [228.989899, 32.0], [240.992004, 31.0], [246.999603, 143.0], [267.005493, 41.0], [279.162506, 33.0], [301.615204, 27.0], [306.982391, 29.0], [320.624115, 29.0], [322.989594, 31.0], [326.990692, 33.0], [330.980988, 30.0], [331.003815, 28.0], [390.980408, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64LM_BESC-845-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run123:scan:3393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332243", "EXTRACTSCAN": "10704", "SCANS": "10704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0541-4910000000-7225a4ac0ce3361f35d7"}, "peaks": [[51.066898, 113.0], [55.628899, 124.0], [59.013199, 965.0], [60.044102, 195.0], [71.013199, 223.0], [89.0242, 225.0], [101.024002, 182.0], [103.899101, 159.0], [104.613998, 136.0], [107.060997, 152.0], [113.0242, 162.0], [129.533295, 170.0], [130.992599, 999.0], [145.060699, 191.0], [148.991806, 263.0], [151.111298, 155.0], [159.243103, 191.0], [175.342194, 149.0], [176.404495, 189.0], [192.156296, 177.0], [194.926804, 151.0], [195.102402, 242.0], [196.7565, 174.0], [228.550095, 153.0], [239.059799, 206.0], [239.110199, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 144.3911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S020:scan:3578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332244", "EXTRACTSCAN": "10705", "SCANS": "10705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0809500000-7f1b83ca89da90123839"}, "peaks": [[100.079201, 58.0], [101.0252, 21.0], [102.0578, 160.0], [113.025101, 41.0], [119.036201, 32.0], [126.057899, 37.0], [142.052795, 74.0], [144.067596, 336.0], [144.079697, 47.0], [145.049103, 50.0], [145.067993, 45.0], [147.066605, 75.0], [149.049698, 43.0], [168.080704, 75.0], [179.059097, 21.0], [341.10849, 999.0], [342.035492, 23.0], [342.112091, 150.0], [343.118286, 39.0], [479.110596, 85.0], [480.188904, 26.0], [481.156799, 43.0], [482.175415, 51.0], [483.13501, 89.0], [483.191895, 34.0], [484.168701, 174.0], [484.187408, 25.0], [485.137909, 34.0], [485.153503, 52.0], [485.180389, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 440.1352 Da; putative annotation: N/A; putative formula: C17H28O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332245", "EXTRACTSCAN": "10706", "SCANS": "10706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-8912000000-059d1431eeb6a31595d4"}, "peaks": [[55.583599, 199.0], [59.012501, 670.0], [69.543098, 214.0], [71.012497, 643.0], [73.028397, 199.0], [89.023102, 790.0], [90.815498, 216.0], [95.3545, 229.0], [101.023201, 999.0], [107.979797, 239.0], [113.023399, 333.0], [125.023804, 234.0], [139.274704, 203.0], [161.044907, 551.0], [161.987793, 248.0], [163.452606, 214.0], [190.928497, 263.0], [218.727707, 243.0], [278.916107, 362.0], [323.099304, 375.0], [383.70459, 250.0], [383.752197, 301.0], [552.302917, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 255.9898 Da; putative annotation: N/A; putative formula: C7H12O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D010d0_20190519065855:scan:1031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332246", "EXTRACTSCAN": "10707", "SCANS": "10707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-3913100000-b8cba802ec636b95b4fe"}, "peaks": [[51.339699, 157.0], [51.7617, 164.0], [59.012402, 155.0], [85.028099, 314.0], [94.2957, 210.0], [100.253403, 211.0], [113.023499, 604.0], [165.054901, 949.0], [175.4375, 205.0], [178.440704, 192.0], [179.070801, 378.0], [236.772903, 205.0], [299.987396, 226.0], [345.135406, 999.0], [425.092804, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 284.1989 Da; putative annotation: N/A; putative formula: C16H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:2567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332247", "EXTRACTSCAN": "10708", "SCANS": "10708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w91-3983000000-7ab050bf827d4a64478e"}, "peaks": [[68.8368, 26.0], [71.013802, 301.0], [73.029404, 84.0], [74.184097, 22.0], [83.013901, 54.0], [83.781601, 22.0], [85.029503, 168.0], [87.008797, 60.0], [89.024399, 202.0], [99.008904, 42.0], [101.024399, 314.0], [113.024498, 240.0], [119.035103, 149.0], [119.050201, 22.0], [121.0298, 25.0], [131.035004, 175.0], [131.516296, 24.0], [134.037399, 31.0], [135.045197, 34.0], [143.034897, 55.0], [147.045197, 42.0], [147.897995, 29.0], [147.9077, 57.0], [147.917603, 68.0], [147.925903, 44.0], [147.936096, 43.0], [149.045303, 39.0], [159.029907, 68.0], [160.0168, 42.0], [161.045593, 742.0], [173.501404, 29.0], [179.056198, 133.0], [201.072006, 25.0], [201.182098, 26.0], [202.078796, 999.0], [202.095901, 158.0], [202.100494, 110.0], [202.107407, 74.0], [204.720795, 22.0], [219.175705, 34.0], [221.055603, 37.0], [221.066803, 650.0], [255.589905, 24.0], [266.506409, 25.0], [283.061401, 48.0], [297.114014, 37.0], [399.239105, 812.0], [428.760712, 24.0], [445.160004, 37.0], [445.24469, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 85.0168 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_H1_H6:scan:3644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332248", "EXTRACTSCAN": "10709", "SCANS": "10709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9710000000-0893b32838e976ce5098"}, "peaks": [[59.0742, 59.0], [65.832497, 48.0], [71.013199, 137.0], [78.231003, 44.0], [79.719299, 48.0], [80.867401, 50.0], [84.008797, 999.0], [89.024101, 419.0], [97.0289, 103.0], [101.024002, 304.0], [102.961403, 48.0], [113.023598, 141.0], [119.034302, 161.0], [161.045105, 247.0], [173.462799, 141.0], [179.055893, 462.0], [221.065796, 160.0], [268.07489, 59.0], [409.403107, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxybenzoic acid - 40.0 eV (delta mass: 27.0212 Da; putative annotation: N/A; putative formula: HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:1807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332249", "EXTRACTSCAN": "10710", "SCANS": "10710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-6900000000-7a4d58da9cba47f37b00"}, "peaks": [[72.991402, 81.0], [73.358902, 85.0], [77.012901, 219.0], [81.044098, 210.0], [82.028503, 238.0], [82.039398, 102.0], [83.023697, 190.0], [84.0075, 184.0], [86.935799, 94.0], [87.090897, 88.0], [91.028801, 299.0], [95.023697, 741.0], [96.0075, 243.0], [98.0233, 310.0], [106.039803, 155.0], [107.023697, 99.0], [109.039101, 999.0], [110.023201, 406.0], [110.034698, 139.0], [113.034203, 214.0], [119.023399, 214.0], [125.034302, 233.0], [126.018204, 196.0], [135.018402, 195.0], [137.034302, 384.0], [149.529495, 97.0], [153.029297, 457.0], [162.030197, 111.0], [180.040497, 230.0], [180.077606, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 458.1946 Da; putative annotation: N/A; putative formula: C28H31N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E7_Bell_pepper:scan:1550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332250", "EXTRACTSCAN": "10711", "SCANS": "10711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il4-1905001000-bb57cad12ec1cfa3df08"}, "peaks": [[59.0131, 33.0], [68.994904, 28.0], [71.013298, 86.0], [71.049698, 61.0], [73.028603, 14.0], [81.034401, 13.0], [83.013496, 15.0], [85.028999, 47.0], [87.008301, 13.0], [95.013397, 34.0], [96.993202, 13.0], [99.0448, 16.0], [101.024399, 60.0], [101.054199, 12.0], [101.060204, 291.0], [107.050499, 25.0], [109.029503, 32.0], [111.0084, 26.0], [112.985802, 68.0], [113.024902, 49.0], [121.029404, 109.0], [123.008797, 89.0], [125.0243, 13.0], [127.003304, 15.0], [135.044601, 37.0], [136.988495, 14.0], [137.025101, 202.0], [137.034103, 13.0], [138.031693, 74.0], [139.002701, 24.0], [139.039993, 28.0], [153.019897, 13.0], [153.055893, 217.0], [155.034302, 45.0], [166.998703, 60.0], [181.014496, 170.0], [182.021194, 223.0], [183.029099, 133.0], [196.038193, 35.0], [197.044495, 702.0], [199.077103, 48.0], [222.089203, 65.0], [225.041794, 40.0], [255.102997, 25.0], [311.042511, 12.0], [313.144501, 999.0], [326.067108, 116.0], [327.069305, 14.0], [341.087311, 615.0], [655.232971, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-Anisic acid (delta mass: 128.0468 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S2_W1:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332251", "EXTRACTSCAN": "10712", "SCANS": "10712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-67adafbed5e3b5a8f9b6"}, "peaks": [[59.013302, 58.0], [61.987202, 24.0], [71.050499, 90.0], [80.965401, 55.0], [81.035698, 89.0], [82.955704, 90.0], [85.029999, 14.0], [87.008598, 28.0], [93.036102, 15.0], [95.051804, 30.0], [96.957199, 30.0], [107.049004, 204.0], [108.021698, 47.0], [109.029297, 167.0], [121.029099, 117.0], [121.062302, 50.0], [123.043602, 287.0], [127.0383, 128.0], [134.035797, 202.0], [135.043503, 141.0], [135.082993, 35.0], [136.016006, 133.0], [136.049301, 53.0], [137.024094, 311.0], [137.059006, 160.0], [141.059799, 54.0], [148.053207, 18.0], [149.059296, 130.0], [151.039001, 999.0], [153.056, 301.0], [158.033997, 19.0], [163.041595, 58.0], [163.076401, 97.0], [165.058701, 254.0], [177.054001, 192.0], [179.052902, 163.0], [191.073807, 84.0], [195.059799, 42.0], [202.065308, 108.0], [205.054001, 174.0], [219.065002, 45.0], [235.061707, 23.0], [261.078796, 110.0], [279.015686, 76.0], [279.066986, 152.0], [279.085693, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Keto-1-methyl-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (delta mass: 43.8835 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085025:Xeno_0ng_2_neg:scan:2300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332252", "EXTRACTSCAN": "10713", "SCANS": "10713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0093000000-1243d28660dc13d34b10"}, "peaks": [[79.924797, 13.0], [80.883797, 13.0], [98.968903, 31.0], [99.041496, 12.0], [101.020203, 45.0], [109.021896, 14.0], [113.052002, 10.0], [123.032303, 15.0], [125.011101, 11.0], [129.004501, 15.0], [137.042603, 15.0], [165.026901, 43.0], [165.063293, 12.0], [167.005493, 30.0], [183.067505, 34.0], [193.083801, 17.0], [194.989395, 13.0], [195.099396, 16.0], [205.079605, 26.0], [211.051407, 335.0], [221.104797, 13.0], [223.084305, 45.0], [223.119507, 120.0], [225.996002, 20.0], [231.085495, 12.0], [239.036102, 23.0], [249.052994, 21.0], [249.089096, 147.0], [250.973999, 16.0], [251.981094, 110.0], [253.981201, 10.0], [265.0784, 26.0], [267.033905, 13.0], [267.058594, 33.0], [267.092987, 452.0], [267.970001, 16.0], [275.058594, 57.0], [278.957886, 14.0], [279.965302, 50.0], [280.973114, 21.0], [282.988098, 12.0], [283.030792, 45.0], [290.874207, 11.0], [293.062286, 247.0], [295.954193, 999.0], [310.974091, 224.0], [311.01001, 22.0], [311.030212, 75.0], [311.066101, 868.0], [311.101105, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 380.1677 Da; putative annotation: N/A; putative formula: C29H20N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ71_neg_1:scan:4531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332253", "EXTRACTSCAN": "10714", "SCANS": "10714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9400020000-081539ad81d1e1184092"}, "peaks": [[57.033501, 93.0], [58.395901, 79.0], [59.013, 495.0], [69.255997, 84.0], [71.012802, 826.0], [72.992203, 462.0], [73.028503, 114.0], [75.007698, 930.0], [78.917503, 111.0], [80.9161, 118.0], [85.028603, 742.0], [87.007599, 333.0], [89.0233, 346.0], [94.263298, 89.0], [95.0131, 105.0], [96.959297, 202.0], [99.007599, 155.0], [100.7799, 77.0], [101.0233, 132.0], [101.630402, 85.0], [103.002502, 201.0], [113.023399, 999.0], [117.018501, 262.0], [126.904297, 123.0], [152.450104, 106.0], [159.065201, 75.0], [186.264206, 93.0], [193.035004, 240.0], [225.196106, 118.0], [225.216003, 123.0], [536.064087, 103.0], [573.200989, 962.0], [573.289124, 150.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 311.0619 Da; putative annotation: N/A; putative formula: C10H21N3S4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool10_20230523075759:scan:1721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332254", "EXTRACTSCAN": "10715", "SCANS": "10715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0900000000-ba350613c2f6b8a2668b"}, "peaks": [[51.0047, 16.0], [64.854301, 16.0], [76.399498, 16.0], [76.878403, 15.0], [107.049004, 29.0], [123.044098, 887.0], [124.0476, 39.0], [130.086304, 70.0], [149.023407, 24.0], [151.039093, 999.0], [152.042007, 24.0], [177.003296, 20.0], [177.018402, 122.0], [179.386902, 15.0], [181.098007, 44.0], [195.029602, 60.0], [209.030807, 20.0], [217.011398, 139.0], [224.975906, 27.0], [224.998199, 22.0], [297.900208, 16.0], [325.128387, 73.0], [328.981689, 18.0], [369.121307, 25.0], [391.103699, 21.0], [406.114807, 17.0], [412.125885, 169.0], [413.132294, 20.0], [461.486389, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 672.3485 Da; putative annotation: N/A; putative formula: C34H60N2O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "997.541000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332255", "EXTRACTSCAN": "10716", "SCANS": "10716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0609000000-0adbdc6f3fd927b8d775"}, "peaks": [[53.297298, 35.0], [57.289799, 31.0], [69.180099, 33.0], [119.050003, 94.0], [120.2771, 41.0], [143.100693, 44.0], [183.012207, 581.0], [197.025604, 42.0], [323.242188, 46.0], [325.184204, 999.0], [704.6203, 52.0], [795.06073, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 314.2114 Da; putative annotation: N/A; putative formula: C18H26N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332256", "EXTRACTSCAN": "10717", "SCANS": "10717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9724300000-8349aa9234b441a082ab"}, "peaks": [[50.8479, 131.0], [51.575802, 126.0], [59.014099, 819.0], [71.014297, 675.0], [73.0298, 205.0], [85.030403, 231.0], [89.024902, 672.0], [96.267998, 126.0], [101.025101, 716.0], [113.025299, 266.0], [119.035301, 190.0], [131.035294, 157.0], [143.035507, 125.0], [149.046402, 355.0], [161.046005, 179.0], [167.808395, 113.0], [191.0578, 160.0], [193.621094, 131.0], [209.119202, 314.0], [285.043793, 178.0], [286.045502, 218.0], [287.046906, 260.0], [300.029602, 999.0], [301.035309, 624.0], [417.250488, 230.0], [463.090088, 370.0], [463.253601, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 536.1401 Da; putative annotation: N/A; putative formula: C23H28N4O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-1_Neg_high:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332257", "EXTRACTSCAN": "10718", "SCANS": "10718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0259001000-842a603d5be42c87df52"}, "peaks": [[101.023102, 47.0], [101.023697, 46.0], [113.023201, 43.0], [113.023903, 37.0], [119.033203, 57.0], [119.033897, 67.0], [119.034599, 47.0], [178.284607, 65.0], [178.285904, 46.0], [179.051193, 70.0], [179.052505, 134.0], [179.053802, 203.0], [179.055099, 202.0], [179.056396, 129.0], [179.057693, 60.0], [237.083893, 67.0], [237.0858, 197.0], [237.087799, 341.0], [237.089706, 453.0], [237.091705, 364.0], [237.093704, 213.0], [237.095596, 73.0], [239.083405, 43.0], [239.085403, 59.0], [239.087402, 46.0], [259.066986, 67.0], [259.069214, 122.0], [259.071411, 169.0], [259.0737, 140.0], [259.075897, 82.0], [341.093903, 58.0], [341.09729, 209.0], [341.100708, 521.0], [341.104095, 857.0], [341.107391, 999.0], [341.110809, 709.0], [341.114197, 386.0], [341.117615, 115.0], [497.159393, 45.0], [497.165405, 75.0], [497.171295, 83.0], [497.177307, 53.0], [513.142517, 37.0], [513.148682, 38.0], [601.167175, 50.0], [601.175171, 102.0], [601.183105, 154.0], [601.190979, 145.0], [601.198914, 91.0], [601.206787, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2,6-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one (delta mass: 920.993 Da; putative annotation: N/A; putative formula: C63H124N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1222.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_GA12_01_3206:scan:208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332258", "EXTRACTSCAN": "10719", "SCANS": "10719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0629000000-addc5b66bb1f256eae93"}, "peaks": [[89.723999, 27.0], [125.0252, 150.0], [135.041702, 18.0], [145.019104, 11.0], [147.007401, 17.0], [148.018295, 33.0], [149.026199, 193.0], [150.379501, 15.0], [151.001999, 228.0], [162.815002, 11.0], [169.007599, 25.0], [193.013596, 107.0], [194.020004, 20.0], [213.059204, 21.0], [214.060104, 21.0], [215.036194, 34.0], [233.001602, 16.0], [257.041809, 22.0], [283.02951, 109.0], [284.027496, 46.0], [301.036407, 999.0], [302.044312, 68.0], [304.168488, 16.0], [463.083496, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-Lactoylglutathione (delta mass: 162.0535 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV2_3:scan:1223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332259", "EXTRACTSCAN": "10720", "SCANS": "10720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kk9-1796000000-3a4f8e0421c7984c8138"}, "peaks": [[68.445801, 109.0], [73.767303, 106.0], [74.032997, 108.0], [77.174797, 117.0], [89.226799, 100.0], [104.999496, 126.0], [122.170197, 107.0], [125.034897, 206.0], [128.034302, 701.0], [143.044601, 296.0], [146.044296, 329.0], [160.005798, 189.0], [171.040894, 244.0], [179.044998, 135.0], [183.6306, 106.0], [200.057007, 252.0], [210.089401, 223.0], [215.065994, 344.0], [222.479996, 110.0], [249.055695, 164.0], [254.077499, 540.0], [255.079193, 104.0], [269.748505, 117.0], [272.087311, 799.0], [288.066315, 190.0], [306.078186, 999.0], [344.108398, 306.0], [378.099487, 632.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-O-Methylinosine (delta mass: 211.0944 Da; putative annotation: N/A; putative formula: C11H18NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S1_W1:scan:1055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332260", "EXTRACTSCAN": "10721", "SCANS": "10721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290000000-ee79f438fb3ff343b401"}, "peaks": [[59.014198, 11.0], [135.031799, 213.0], [168.033203, 28.0], [187.023193, 24.0], [199.055603, 23.0], [231.050797, 16.0], [237.102402, 27.0], [281.088287, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 76.0229 Da; putative annotation: N/A; putative formula: H4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC2_neg:scan:3092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332261", "EXTRACTSCAN": "10722", "SCANS": "10722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0219100000-3d216b69eeb70b0abb86"}, "peaks": [[89.024399, 98.0], [101.024498, 26.0], [113.025002, 12.0], [119.034798, 61.0], [145.029404, 11.0], [161.045807, 52.0], [166.064499, 18.0], [167.071793, 32.0], [173.043793, 23.0], [179.056198, 316.0], [180.059692, 24.0], [239.0746, 14.0], [252.0793, 12.0], [256.110504, 32.0], [265.086487, 17.0], [282.091614, 11.0], [284.106598, 89.0], [295.097504, 46.0], [296.105408, 120.0], [297.113098, 50.0], [300.103394, 10.0], [311.093903, 45.0], [312.099609, 664.0], [313.104492, 135.0], [315.121887, 42.0], [327.124207, 999.0], [327.301514, 11.0], [327.837799, 11.0], [328.127289, 286.0], [329.131714, 25.0], [331.1745, 23.0], [341.097809, 12.0], [345.129486, 18.0], [345.157196, 12.0], [363.144104, 11.0], [377.163391, 25.0], [378.16571, 11.0], [462.152191, 47.0], [474.15509, 87.0], [475.156891, 21.0], [477.177307, 237.0], [478.178497, 50.0], [489.176605, 47.0], [490.178406, 13.0], [505.227814, 25.0], [506.277893, 12.0], [507.187805, 105.0], [509.202209, 45.0], [515.198303, 12.0], [553.25293, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 418.2198 Da; putative annotation: N/A; putative formula: C18H22N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1005:scan:1569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332262", "EXTRACTSCAN": "10723", "SCANS": "10723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-9600110000-c2d6c1581ce757f2e36a"}, "peaks": [[55.018299, 24.0], [57.033798, 33.0], [58.005299, 106.0], [58.594299, 21.0], [59.013199, 953.0], [60.660099, 23.0], [61.987701, 194.0], [69.033798, 34.0], [71.0093, 42.0], [71.013298, 828.0], [72.992599, 118.0], [73.028999, 106.0], [75.0084, 37.0], [83.013397, 79.0], [85.029198, 206.0], [87.0084, 125.0], [89.018501, 52.0], [89.0242, 934.0], [92.2509, 23.0], [93.998497, 26.0], [95.014099, 25.0], [99.008797, 45.0], [101.0243, 599.0], [113.024696, 147.0], [119.034798, 120.0], [121.029602, 31.0], [123.494797, 26.0], [131.034897, 493.0], [143.0345, 35.0], [143.175705, 26.0], [149.045502, 999.0], [161.024307, 28.0], [162.265396, 24.0], [179.034195, 31.0], [179.056, 26.0], [191.056107, 177.0], [250.551102, 26.0], [315.180115, 84.0], [398.987701, 27.0], [447.223206, 863.0], [507.369385, 622.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 116.0106 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332263", "EXTRACTSCAN": "10724", "SCANS": "10724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1390000000-f872e6ef3316ad3b7fd4"}, "peaks": [[71.011902, 19.0], [71.012398, 59.0], [71.013, 116.0], [71.013603, 175.0], [71.014099, 170.0], [71.014702, 108.0], [71.015297, 50.0], [115.000801, 29.0], [115.0019, 58.0], [115.003098, 88.0], [115.004303, 86.0], [115.005402, 55.0], [115.006599, 26.0], [149.022293, 21.0], [149.024094, 25.0], [164.042099, 55.0], [164.044098, 150.0], [164.046097, 251.0], [164.048096, 307.0], [164.050095, 226.0], [164.052094, 128.0], [164.054092, 40.0], [165.050995, 19.0], [179.0672, 30.0], [179.069397, 51.0], [179.071701, 61.0], [179.074005, 45.0], [179.076202, 25.0], [208.031906, 29.0], [208.034805, 49.0], [208.037598, 64.0], [208.040497, 50.0], [208.043304, 29.0], [223.044006, 21.0], [223.047104, 29.0], [223.050293, 95.0], [223.053406, 328.0], [223.056595, 657.0], [223.059799, 999.0], [223.062897, 966.0], [223.066101, 615.0], [223.069199, 288.0], [223.072403, 82.0], [223.0755, 27.0], [223.078705, 22.0], [224.058304, 30.0], [224.061401, 52.0], [224.064606, 67.0], [224.067795, 52.0], [224.070999, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Centrolobol (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G7:scan:1556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332264", "EXTRACTSCAN": "10725", "SCANS": "10725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0397000000-f8fc8bebc13421a546ba"}, "peaks": [[53.619301, 17.0], [61.594898, 20.0], [68.578697, 18.0], [73.028603, 26.0], [79.973099, 26.0], [106.042099, 39.0], [114.783096, 21.0], [125.165497, 21.0], [152.158203, 26.0], [155.1073, 95.0], [157.086807, 34.0], [159.686005, 27.0], [171.102097, 87.0], [175.112595, 87.0], [177.091995, 33.0], [227.128296, 32.0], [281.154907, 280.0], [291.192413, 27.0], [299.165314, 999.0], [309.205811, 76.0], [327.130798, 39.0], [327.158905, 856.0], [327.219086, 41.0], [327.248199, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 504.3457 Da; putative annotation: N/A; putative formula: C31H52OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332265", "EXTRACTSCAN": "10726", "SCANS": "10726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gy9-9500121000-946cc82b7f43721756eb"}, "peaks": [[57.033501, 138.0], [59.012798, 590.0], [68.997002, 42.0], [69.033501, 63.0], [71.012802, 442.0], [72.991997, 277.0], [73.028397, 103.0], [75.007698, 199.0], [83.012802, 60.0], [85.028397, 895.0], [86.0317, 31.0], [87.007698, 450.0], [87.044098, 188.0], [89.023201, 68.0], [95.012703, 159.0], [97.028397, 73.0], [99.007698, 433.0], [99.044098, 90.0], [101.0233, 62.0], [103.002701, 86.0], [111.007401, 50.0], [112.015404, 32.0], [113.0233, 999.0], [114.026802, 51.0], [115.002701, 105.0], [117.018204, 47.0], [123.007698, 37.0], [129.018295, 74.0], [141.018402, 468.0], [157.013596, 77.0], [158.020996, 36.0], [159.029099, 99.0], [175.024094, 288.0], [193.034698, 44.0], [267.159912, 34.0], [331.192505, 68.0], [347.18631, 43.0], [349.201996, 53.0], [365.196686, 45.0], [441.338013, 78.0], [459.347412, 214.0], [460.351013, 58.0], [480.319489, 46.0], [485.327087, 98.0], [486.329498, 29.0], [503.338287, 703.0], [504.341888, 186.0], [545.346313, 84.0], [645.365784, 64.0], [679.369385, 733.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nitrotyrosine (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3C:scan:959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332266", "EXTRACTSCAN": "10727", "SCANS": "10727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0940000000-35cb7eb7403aee305068"}, "peaks": [[55.682999, 33.0], [58.8293, 43.0], [60.191502, 34.0], [61.626301, 39.0], [81.368301, 35.0], [114.1959, 39.0], [119.049698, 96.0], [123.750198, 36.0], [132.285995, 37.0], [133.052795, 81.0], [133.570206, 35.0], [135.068497, 43.0], [136.040298, 384.0], [139.927704, 37.0], [146.004593, 36.0], [147.767899, 35.0], [148.039703, 92.0], [151.026703, 105.0], [163.050995, 831.0], [164.034698, 144.0], [173.458405, 103.0], [181.061493, 256.0], [194.479599, 40.0], [225.039795, 62.0], [225.051605, 999.0], [228.028, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Midafotel (delta mass: 68.1115 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N8_neg_2:scan:2795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332267", "EXTRACTSCAN": "10728", "SCANS": "10728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2197000000-1997b7e218a7a9f37d7c"}, "peaks": [[57.033401, 48.0], [59.012699, 63.0], [63.961498, 34.0], [71.049301, 35.0], [73.028503, 41.0], [78.958199, 42.0], [79.956398, 96.0], [80.963898, 74.0], [96.959198, 153.0], [98.955101, 40.0], [99.007599, 89.0], [121.065102, 30.0], [123.0802, 36.0], [154.122803, 125.0], [185.095703, 29.0], [187.075394, 41.0], [187.112305, 33.0], [193.007507, 36.0], [201.127396, 38.0], [215.1082, 30.0], [219.570694, 67.0], [219.597, 50.0], [227.144699, 30.0], [229.087906, 33.0], [229.122894, 74.0], [229.159607, 140.0], [231.138901, 36.0], [232.983002, 54.0], [237.113205, 33.0], [245.118607, 31.0], [245.153702, 75.0], [249.059296, 610.0], [249.149796, 48.0], [255.139008, 70.0], [255.175003, 169.0], [256.983612, 110.0], [271.169891, 34.0], [273.116302, 50.0], [273.149414, 386.0], [273.185791, 395.0], [276.988892, 70.0], [299.128296, 31.0], [299.163788, 47.0], [301.051788, 39.0], [302.063904, 111.0], [316.983093, 63.0], [317.085693, 450.0], [317.139496, 676.0], [317.176086, 999.0], [317.209412, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 474.17 Da; putative annotation: N/A; putative formula: C22H22N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:49:scan:306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332268", "EXTRACTSCAN": "10729", "SCANS": "10729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-5910000000-c720416df27079b0323a"}, "peaks": [[71.014099, 613.0], [73.0298, 172.0], [81.035103, 41.0], [83.014297, 62.0], [85.030296, 51.0], [88.041199, 388.0], [89.0252, 422.0], [89.617699, 38.0], [93.755402, 36.0], [95.014603, 61.0], [97.030296, 235.0], [101.025398, 999.0], [101.031502, 60.0], [105.6073, 33.0], [108.415901, 35.0], [112.649803, 31.0], [113.025803, 571.0], [115.041199, 51.0], [119.036003, 159.0], [125.0252, 52.0], [131.035904, 49.0], [143.034897, 88.0], [149.044495, 44.0], [157.167007, 36.0], [161.044907, 628.0], [163.924301, 35.0], [179.054504, 341.0], [221.066101, 475.0], [323.099091, 141.0], [383.119385, 157.0], [414.404602, 40.0], [456.343292, 42.0], [503.1604, 63.0], [523.927307, 38.0], [563.859619, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6,7-dihydroxycoumarin-4-acetate (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:6448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332269", "EXTRACTSCAN": "10730", "SCANS": "10730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2590000000-e99cc8d7b58d8fa8fcdf"}, "peaks": [[51.862, 26.0], [52.251301, 24.0], [52.854401, 24.0], [53.287701, 24.0], [54.525799, 23.0], [58.579498, 28.0], [59.013, 70.0], [63.159599, 25.0], [65.949997, 27.0], [71.013, 36.0], [73.264999, 28.0], [86.984802, 28.0], [89.023804, 70.0], [92.600601, 31.0], [101.024101, 46.0], [112.888603, 28.0], [117.034401, 40.0], [123.008797, 33.0], [124.907501, 27.0], [128.573303, 27.0], [145.029495, 138.0], [161.024307, 118.0], [162.032394, 68.0], [163.039795, 61.0], [169.014694, 41.0], [173.024094, 50.0], [182.436707, 40.0], [189.019196, 173.0], [190.026901, 124.0], [196.1595, 30.0], [205.556702, 31.0], [217.014099, 206.0], [230.983398, 37.0], [231.030106, 53.0], [233.009003, 42.0], [249.040298, 999.0], [250.043793, 125.0], [256.442993, 39.0], [278.909485, 34.0], [293.03009, 192.0], [293.124207, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tricin (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:4836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332270", "EXTRACTSCAN": "10731", "SCANS": "10731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0279000000-c57ba8e7f82f6d071b44"}, "peaks": [[51.544102, 25.0], [71.389801, 35.0], [84.482101, 24.0], [85.9739, 23.0], [107.011902, 27.0], [147.141907, 25.0], [151.002197, 75.0], [161.022797, 148.0], [165.8638, 26.0], [177.645706, 30.0], [185.0224, 50.0], [203.033905, 70.0], [215.033295, 38.0], [222.905502, 30.0], [227.0345, 115.0], [235.097504, 52.0], [243.030106, 67.0], [271.023895, 160.0], [299.019409, 588.0], [314.043091, 195.0], [329.066315, 999.0], [329.232605, 77.0], [382.065399, 28.0], [397.2258, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propofol .beta.-D-glucuronide (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC161:scan:548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332271", "EXTRACTSCAN": "10732", "SCANS": "10732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4i-5907100000-0ef5f474bc152aae422f"}, "peaks": [[59.012402, 131.0], [71.012497, 96.0], [72.962799, 21.0], [72.991798, 26.0], [75.007301, 53.0], [85.028, 264.0], [87.007401, 43.0], [89.022697, 25.0], [91.903702, 45.0], [91.908501, 28.0], [95.012299, 39.0], [99.007202, 116.0], [103.002403, 33.0], [113.023003, 513.0], [117.0177, 32.0], [129.018204, 32.0], [132.296906, 22.0], [157.013504, 24.0], [158.511597, 23.0], [162.838501, 37.0], [164.835693, 26.0], [170.414993, 24.0], [175.024506, 105.0], [177.127502, 682.0], [177.143005, 25.0], [302.209412, 27.0], [353.160889, 999.0], [354.163513, 91.0], [377.823792, 26.0], [386.02301, 111.0], [415.526703, 26.0], [421.148895, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 372.1214 Da; putative annotation: N/A; putative formula: C23H21N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F3:scan:801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332272", "EXTRACTSCAN": "10733", "SCANS": "10733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9301000000-e548d2f747599e9fe2fd"}, "peaks": [[59.013199, 999.0], [59.828899, 136.0], [68.134201, 161.0], [71.013298, 691.0], [85.029404, 217.0], [89.024101, 978.0], [91.211899, 145.0], [101.0242, 390.0], [134.460205, 169.0], [157.812103, 173.0], [170.841904, 191.0], [181.675598, 151.0], [186.502197, 157.0], [247.210098, 171.0], [268.231201, 151.0], [306.546509, 164.0], [369.215515, 157.0], [371.112701, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acuminoside (delta mass: 102.0321 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332273", "EXTRACTSCAN": "10734", "SCANS": "10734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe1-9800000000-f69c6d3d51364544d70f"}, "peaks": [[55.404202, 32.0], [58.772598, 35.0], [59.012402, 149.0], [60.088001, 27.0], [63.018398, 31.0], [66.846603, 33.0], [69.593201, 33.0], [71.012497, 510.0], [72.9916, 37.0], [73.028099, 78.0], [74.061699, 29.0], [74.555, 36.0], [85.028099, 106.0], [89.023201, 999.0], [99.0075, 210.0], [99.924202, 59.0], [101.023201, 453.0], [113.023201, 75.0], [113.822403, 39.0], [115.919601, 50.0], [116.927299, 151.0], [119.033501, 71.0], [125.023697, 43.0], [131.033997, 210.0], [149.044495, 738.0], [161.0448, 99.0], [167.277405, 46.0], [191.054993, 203.0], [221.066406, 41.0], [251.078598, 80.0], [311.100006, 73.0], [315.099915, 57.0], [318.459595, 39.0], [336.787109, 38.0], [351.861206, 48.0], [415.635406, 39.0], [503.25351, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 256.1691 Da; putative annotation: N/A; putative formula: C15H20N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332274", "EXTRACTSCAN": "10735", "SCANS": "10735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9502000000-f1df09721a978be7d7d0"}, "peaks": [[58.109299, 113.0], [59.014099, 999.0], [66.104202, 91.0], [71.014198, 503.0], [71.256401, 77.0], [72.298599, 89.0], [73.0298, 197.0], [85.030197, 160.0], [89.024902, 369.0], [101.024696, 578.0], [113.025398, 257.0], [119.036201, 134.0], [156.815399, 79.0], [156.954193, 78.0], [161.047104, 267.0], [162.992096, 83.0], [215.935303, 88.0], [220.1315, 89.0], [246.426804, 98.0], [385.397186, 99.0], [389.221588, 503.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 298.009 Da; putative annotation: N/A; putative formula: C8H11O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:1929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332275", "EXTRACTSCAN": "10736", "SCANS": "10736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6945000000-31fbbacb3157bf8a5522"}, "peaks": [[70.073997, 17.0], [71.012299, 313.0], [73.028198, 21.0], [83.012299, 33.0], [85.028, 53.0], [87.007202, 35.0], [89.022903, 711.0], [90.984299, 37.0], [91.943001, 27.0], [95.012299, 34.0], [100.968697, 51.0], [101.022903, 235.0], [103.625603, 23.0], [113.023102, 244.0], [119.033501, 240.0], [128.033707, 33.0], [129.017395, 20.0], [131.0336, 36.0], [138.801407, 20.0], [143.033493, 79.0], [150.996002, 47.0], [161.044495, 79.0], [166.991394, 37.0], [168.952499, 60.0], [178.990204, 47.0], [179.054901, 281.0], [182.013901, 61.0], [183.976593, 38.0], [184.984207, 35.0], [193.007095, 37.0], [197.038101, 35.0], [203.393097, 19.0], [206.985199, 22.0], [210.0439, 46.0], [211.971695, 98.0], [221.002197, 72.0], [222.009796, 42.0], [226.994797, 109.0], [234.980698, 40.0], [248.997192, 54.0], [250.0047, 60.0], [254.990204, 31.0], [259.108887, 19.0], [269.006012, 64.0], [297.001312, 157.0], [323.094086, 28.0], [341.108887, 999.0], [411.114502, 135.0], [472.512207, 20.0], [561.73938, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 360.0826 Da; putative annotation: N/A; putative formula: C15H16N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep1:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332276", "EXTRACTSCAN": "10737", "SCANS": "10737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-5913010000-5f493c529da58d2d586f"}, "peaks": [[53.670799, 63.0], [59.012901, 176.0], [62.506599, 57.0], [69.270401, 62.0], [71.012802, 366.0], [73.028603, 73.0], [75.193298, 61.0], [84.489502, 60.0], [85.028603, 92.0], [89.023499, 586.0], [92.927002, 99.0], [95.012802, 70.0], [96.167999, 65.0], [96.959297, 139.0], [97.028603, 77.0], [99.007698, 61.0], [101.020302, 70.0], [101.023598, 283.0], [113.023697, 691.0], [119.034203, 275.0], [125.023804, 194.0], [143.034195, 182.0], [143.109497, 67.0], [154.756897, 66.0], [161.044907, 692.0], [161.169296, 73.0], [179.055603, 999.0], [182.374496, 87.0], [220.652893, 220.0], [221.066498, 241.0], [260.872803, 86.0], [303.356598, 155.0], [303.37619, 153.0], [318.832397, 78.0], [323.098694, 199.0], [341.108185, 234.0], [383.119812, 411.0], [446.333588, 67.0], [453.97229, 67.0], [503.161896, 94.0], [545.173218, 423.0], [701.192383, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 130.0264 Da; putative annotation: 3-Hydroxyglutaric acid; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_63LM_BESC-845-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run93:scan:2799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332277", "EXTRACTSCAN": "10738", "SCANS": "10738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-7903000000-9f951ea48a43aece17a9"}, "peaks": [[51.339802, 23.0], [56.755001, 21.0], [57.034, 28.0], [59.0131, 192.0], [61.148102, 25.0], [67.723198, 22.0], [71.013298, 327.0], [71.597504, 25.0], [72.992699, 57.0], [73.029198, 27.0], [75.008301, 179.0], [85.029198, 899.0], [85.034203, 49.0], [87.008698, 58.0], [89.0242, 639.0], [93.045998, 28.0], [99.008797, 146.0], [101.0243, 264.0], [113.024498, 221.0], [119.034798, 307.0], [119.041603, 26.0], [129.019699, 90.0], [130.945007, 24.0], [131.034698, 43.0], [135.270004, 26.0], [143.035004, 96.0], [147.029907, 824.0], [147.043503, 40.0], [147.045593, 52.0], [147.066605, 24.0], [149.045197, 27.0], [161.024399, 461.0], [161.044693, 146.0], [179.035706, 44.0], [179.056107, 399.0], [196.751602, 25.0], [292.75531, 25.0], [309.084106, 999.0], [309.116913, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 146.0584 Da; putative annotation: D-Quinovose; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_9:scan:387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332278", "EXTRACTSCAN": "10739", "SCANS": "10739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9611000000-84151dc7ada3e48c7fdc"}, "peaks": [[55.017899, 67.0], [57.033298, 72.0], [59.012798, 999.0], [69.033501, 75.0], [71.012703, 405.0], [72.992302, 75.0], [73.028397, 214.0], [73.033897, 51.0], [75.007698, 83.0], [77.077599, 59.0], [80.8144, 64.0], [80.963799, 57.0], [83.013, 122.0], [85.028397, 241.0], [87.007797, 156.0], [89.023499, 499.0], [97.028397, 107.0], [101.023399, 417.0], [109.028397, 70.0], [111.007896, 107.0], [111.044098, 75.0], [113.0233, 214.0], [113.059898, 333.0], [115.039101, 84.0], [119.033897, 66.0], [127.039299, 138.0], [133.041702, 54.0], [133.353104, 58.0], [133.641296, 63.0], [136.708694, 50.0], [139.038803, 76.0], [145.050507, 59.0], [157.049805, 203.0], [163.060303, 262.0], [177.076202, 96.0], [178.085907, 85.0], [180.254898, 65.0], [208.917007, 63.0], [221.129501, 78.0], [222.345703, 216.0], [265.076599, 72.0], [265.118195, 183.0], [303.154999, 77.0], [309.109894, 569.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 340.0998 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096911_n:scan:135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332279", "EXTRACTSCAN": "10740", "SCANS": "10740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9500000000-c1481f868320a3d020d9"}, "peaks": [[59.012402, 444.0], [60.916599, 73.0], [69.925201, 56.0], [71.012199, 281.0], [72.991501, 155.0], [73.028, 356.0], [75.007301, 837.0], [77.176102, 71.0], [83.012398, 138.0], [85.028, 168.0], [87.007103, 150.0], [89.023003, 514.0], [89.9953, 64.0], [92.117104, 64.0], [94.979401, 100.0], [96.958702, 999.0], [97.028, 79.0], [97.094597, 60.0], [99.0075, 101.0], [101.023003, 552.0], [113.023003, 286.0], [119.034103, 135.0], [119.234299, 77.0], [129.018204, 356.0], [131.033798, 127.0], [143.0345, 99.0], [159.029205, 124.0], [161.044495, 227.0], [175.807907, 71.0], [176.900604, 263.0], [177.039597, 591.0], [179.055405, 162.0], [370.154907, 81.0], [501.080902, 79.0], [519.154175, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 220.0731 Da; putative annotation: IPTG CollisionEnergy:205060; putative formula: C9H16O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:1698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332280", "EXTRACTSCAN": "10741", "SCANS": "10741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkl-9400000000-95d6c169e0d6beb03acb"}, "peaks": [[53.040699, 43.0], [55.631802, 33.0], [58.005299, 91.0], [59.013302, 313.0], [59.653999, 31.0], [59.934299, 31.0], [65.053596, 40.0], [66.726196, 38.0], [69.034203, 78.0], [71.013397, 999.0], [72.858002, 51.0], [72.992599, 128.0], [73.029099, 143.0], [77.685997, 43.0], [79.674896, 40.0], [82.883003, 36.0], [83.013702, 76.0], [85.029198, 319.0], [89.024399, 239.0], [93.0345, 993.0], [95.013702, 72.0], [97.029602, 104.0], [99.008598, 67.0], [101.0243, 455.0], [101.980797, 42.0], [103.039902, 221.0], [113.024597, 96.0], [118.9543, 42.0], [119.034897, 130.0], [125.024399, 308.0], [129.516998, 42.0], [143.034698, 52.0], [161.044998, 106.0], [163.061295, 228.0], [180.042694, 125.0], [239.091995, 51.0], [247.082199, 72.0], [269.102814, 189.0], [307.104095, 111.0], [352.024811, 43.0], [401.144012, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 138.0314 Da; putative annotation: Ascladiol Z; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332281", "EXTRACTSCAN": "10742", "SCANS": "10742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-2910000000-4de0ce7887cd696606fa"}, "peaks": [[55.0182, 21.0], [59.013302, 33.0], [69.034203, 32.0], [71.013397, 286.0], [71.016998, 23.0], [72.992699, 24.0], [73.029099, 82.0], [81.0345, 28.0], [83.013496, 96.0], [83.050003, 152.0], [85.029198, 187.0], [87.008904, 15.0], [89.024101, 19.0], [93.034599, 141.0], [95.013603, 25.0], [95.049797, 21.0], [97.029503, 35.0], [99.008698, 85.0], [101.024498, 873.0], [107.050697, 33.0], [109.029602, 999.0], [111.008797, 15.0], [111.045197, 946.0], [113.024498, 347.0], [119.049896, 15.0], [121.029602, 22.0], [121.065697, 18.0], [123.045303, 17.0], [125.024597, 43.0], [125.0616, 19.0], [127.040001, 29.0], [131.035004, 28.0], [133.065994, 29.0], [135.045395, 36.0], [137.024399, 253.0], [142.026794, 23.0], [143.035294, 104.0], [149.060806, 22.0], [155.035202, 278.0], [159.030304, 27.0], [161.045807, 193.0], [163.076706, 19.0], [165.056107, 51.0], [177.055801, 47.0], [217.003494, 40.0], [253.253494, 15.0], [255.087402, 35.0], [299.025208, 20.0], [299.077789, 442.0], [299.259613, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 174.0522 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:4899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332282", "EXTRACTSCAN": "10743", "SCANS": "10743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-3900000000-ef22469b214b0e37e8b9"}, "peaks": [[57.937698, 11.0], [59.0131, 114.0], [71.013298, 327.0], [72.992401, 14.0], [73.028999, 148.0], [81.034103, 12.0], [83.013397, 16.0], [83.049698, 14.0], [85.029198, 106.0], [87.0084, 29.0], [89.024101, 285.0], [93.034401, 158.0], [95.013496, 67.0], [97.029297, 41.0], [99.008499, 48.0], [99.044899, 41.0], [101.024399, 207.0], [109.0289, 23.0], [111.045303, 95.0], [113.024399, 818.0], [115.039703, 12.0], [119.034798, 97.0], [131.034897, 28.0], [137.024399, 68.0], [143.034897, 128.0], [150.063904, 11.0], [155.034897, 67.0], [161.045502, 999.0], [173.045303, 639.0], [175.595993, 10.0], [179.056, 422.0], [191.315704, 13.0], [195.708496, 11.0], [221.067398, 62.0], [221.085495, 11.0], [257.750702, 10.0], [263.078003, 17.0], [270.247009, 12.0], [281.087189, 25.0], [286.958588, 13.0], [341.108704, 265.0], [353.109894, 12.0], [416.975891, 12.0], [515.161011, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 282.1109 Da; putative annotation: Salidroside; putative formula: C14H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332283", "EXTRACTSCAN": "10744", "SCANS": "10744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9540000000-c85c43eb99ca7aad5edf"}, "peaks": [[57.0331, 345.0], [59.012402, 344.0], [71.012398, 309.0], [72.991699, 356.0], [73.027802, 163.0], [73.031403, 63.0], [75.007599, 65.0], [76.068703, 56.0], [85.027901, 657.0], [89.022903, 101.0], [91.793701, 95.0], [95.012299, 153.0], [99.007202, 75.0], [103.0019, 137.0], [113.022903, 999.0], [123.080101, 235.0], [151.112396, 71.0], [162.396393, 75.0], [193.033997, 161.0], [205.8116, 72.0], [208.239197, 64.0], [237.113403, 863.0], [281.103394, 379.0], [322.1716, 75.0], [394.340088, 72.0], [401.010986, 69.0], [454.18689, 68.0], [457.136292, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 34:2 (delta mass: 82.0019 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_63.POOL.4:scan:2091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332284", "EXTRACTSCAN": "10745", "SCANS": "10745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il0-0080000900-6166e5404e165fd710f4"}, "peaks": [[140.012299, 12.0], [196.038101, 14.0], [253.217102, 558.0], [281.247894, 667.0], [303.2323, 11.0], [405.276794, 30.0], [450.261688, 35.0], [478.289215, 33.0], [709.514893, 21.0], [714.50293, 999.0], [738.504578, 12.0], [796.507324, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 32.9921 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.622000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_63.POOL.4:scan:3340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332285", "EXTRACTSCAN": "10746", "SCANS": "10746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0015009000-ce6f4e6852cb37feb23d"}, "peaks": [[237.222794, 75.0], [263.238892, 56.0], [266.244507, 14.0], [268.265686, 19.0], [349.34729, 144.0], [366.373413, 91.0], [367.358704, 65.0], [392.388214, 510.0], [408.381409, 69.0], [600.602417, 85.0], [616.597778, 88.0], [618.615601, 134.0], [648.625916, 999.0], [681.643982, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 182.1302 Da; putative annotation: N/A; putative formula: C11H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332286", "EXTRACTSCAN": "10747", "SCANS": "10747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2901000000-49a696ba7d9140dd8da4"}, "peaks": [[57.034199, 15.0], [59.013599, 123.0], [71.013702, 87.0], [72.992996, 147.0], [73.029198, 32.0], [75.008499, 48.0], [85.029404, 169.0], [87.008499, 27.0], [89.0242, 108.0], [92.064003, 26.0], [95.013802, 70.0], [99.008598, 63.0], [101.0242, 51.0], [102.669403, 13.0], [103.003502, 133.0], [113.016098, 26.0], [113.024399, 879.0], [113.0326, 25.0], [115.003799, 14.0], [117.019203, 32.0], [129.019806, 61.0], [131.035004, 100.0], [133.014297, 52.0], [157.014496, 31.0], [175.024704, 198.0], [193.017502, 36.0], [193.021393, 22.0], [193.035294, 999.0], [193.053406, 22.0], [199.098495, 31.0], [199.134094, 291.0], [209.018997, 13.0], [260.304413, 15.0], [331.168091, 48.0], [357.097504, 17.0], [358.150696, 32.0], [374.280304, 13.0], [375.111389, 35.0], [375.164215, 241.0], [375.207397, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 532.3258 Da; putative annotation: N/A; putative formula: C38H45P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332287", "EXTRACTSCAN": "10748", "SCANS": "10748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410100000-52cfbb64d265b535d4cc"}, "peaks": [[50.7677, 16.0], [58.004601, 50.0], [59.012501, 520.0], [59.101799, 15.0], [67.666702, 103.0], [68.117302, 15.0], [71.012497, 578.0], [72.952499, 15.0], [72.991699, 43.0], [85.028099, 59.0], [85.1726, 19.0], [87.007599, 16.0], [87.0439, 440.0], [89.023102, 999.0], [91.877998, 19.0], [101.0233, 102.0], [113.0233, 213.0], [119.033699, 33.0], [125.235497, 17.0], [131.033905, 341.0], [149.044601, 611.0], [161.044495, 20.0], [222.743607, 16.0], [249.097702, 96.0], [253.2173, 389.0], [387.385986, 16.0], [465.026093, 17.0], [485.312012, 286.0], [485.376495, 28.0], [503.321808, 19.0], [560.519897, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0,?.0?,?.0,?]icosane-6,2'-piperidine]-3-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol (delta mass: 72.0224 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332288", "EXTRACTSCAN": "10749", "SCANS": "10749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8900001800-19bd0ac3c89fb6f19530"}, "peaks": [[58.004601, 14.0], [59.012501, 167.0], [68.0485, 24.0], [71.012497, 318.0], [72.9916, 12.0], [73.028198, 129.0], [83.012299, 33.0], [85.023598, 11.0], [85.028198, 128.0], [87.007103, 19.0], [89.023003, 97.0], [95.012398, 16.0], [97.027901, 13.0], [99.007401, 51.0], [101.023102, 390.0], [103.038803, 56.0], [113.015297, 12.0], [113.023102, 190.0], [119.0336, 26.0], [125.022903, 18.0], [129.017502, 14.0], [143.0336, 25.0], [145.049805, 11.0], [159.0289, 54.0], [161.044601, 245.0], [163.060196, 38.0], [618.399719, 128.0], [764.459229, 999.0], [810.464111, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 176.0477 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_2RF14647_NEG:scan:602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332289", "EXTRACTSCAN": "10750", "SCANS": "10750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kn-1691000000-93a6ae5af1e337ee5fa2"}, "peaks": [[59.012402, 36.0], [68.227997, 76.0], [68.232002, 93.0], [70.108803, 29.0], [71.012497, 64.0], [101.023102, 46.0], [112.984596, 53.0], [113.023003, 58.0], [134.035904, 50.0], [137.667496, 30.0], [149.059692, 116.0], [153.727203, 33.0], [154.833893, 30.0], [157.049301, 31.0], [161.023407, 91.0], [173.060303, 35.0], [175.039398, 331.0], [182.395798, 31.0], [191.070404, 150.0], [193.0327, 60.0], [193.049896, 771.0], [204.875793, 32.0], [207.065994, 39.0], [217.050507, 69.0], [235.060898, 999.0], [265.071899, 600.0], [295.082397, 918.0], [323.077209, 35.0], [324.980408, 32.0], [355.102997, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381025-01_C36H54O12_2,7-Octadienoic acid, 6-[[3,4-bis-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-beta-D-glucopyranosyl]oxy]-2,6-dimethyl-, (2E)- (delta mass: 678.3509 Da; putative annotation: N/A; putative formula: C30H54N4O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1355.710000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_BA9_01_3251:scan:361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332290", "EXTRACTSCAN": "10751", "SCANS": "10751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0601219000-7899343d7686618ca229"}, "peaks": [[101.024696, 12.0], [111.081299, 10.0], [113.023903, 51.0], [113.058502, 11.0], [121.102303, 22.0], [124.015503, 11.0], [137.059998, 15.0], [139.112503, 171.0], [140.114395, 12.0], [143.0383, 12.0], [155.073395, 14.0], [161.045502, 25.0], [165.091797, 83.0], [167.108597, 14.0], [183.103195, 480.0], [184.103394, 13.0], [225.117096, 25.0], [309.137787, 10.0], [327.14621, 172.0], [345.155609, 52.0], [493.245911, 303.0], [494.250092, 46.0], [511.256409, 158.0], [512.262512, 22.0], [677.35498, 999.0], [678.356323, 230.0], [679.358521, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381302-01![5-(3-acetyloxy-4,5-dihydroxy-6-methyloxan-2-yl)oxy-2-[4-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-3,5-dihydroxy-2-[3-(4-hydroxyphenyl)propanoyl]phenoxy]-4-hydroxy-6-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 517.1829 Da; putative annotation: N/A; putative formula: C19H35NO13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1548.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_GA9_01_3300:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332291", "EXTRACTSCAN": "10752", "SCANS": "10752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-2139001060-686438a5e4915852a845"}, "peaks": [[119.051003, 35.0], [149.024307, 68.0], [151.039505, 22.0], [163.042999, 52.0], [179.034897, 52.0], [189.056595, 47.0], [191.0327, 59.0], [203.038498, 21.0], [219.543594, 24.0], [221.043793, 33.0], [232.036896, 21.0], [233.046402, 278.0], [234.052597, 35.0], [245.047394, 69.0], [277.074585, 21.0], [289.071014, 22.0], [313.081512, 17.0], [327.089203, 140.0], [338.078796, 113.0], [339.088287, 999.0], [340.092712, 149.0], [341.092896, 17.0], [365.099792, 29.0], [383.112396, 85.0], [513.170288, 25.0], [517.178223, 17.0], [523.154175, 16.0], [533.168213, 27.0], [589.1922, 58.0], [590.191711, 20.0], [605.207214, 19.0], [617.188782, 178.0], [618.192322, 41.0], [661.224915, 24.0], [662.219604, 29.0], [663.207825, 17.0], [719.253784, 17.0], [807.278076, 25.0], [811.27533, 46.0], [812.264099, 29.0], [867.289978, 488.0], [868.296326, 194.0], [868.47522, 20.0], [869.299683, 36.0], [870.322083, 22.0], [885.301819, 147.0], [886.301697, 37.0], [1031.347534, 228.0], [1032.353882, 120.0], [1033.334961, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179867-02![(2R,3R,4S,5R,6S)-3,5-dihydroxy-4,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 636.1011 Da; putative annotation: N/A; putative formula: C24H30O16P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1271.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C9_GC9_01_3119:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332292", "EXTRACTSCAN": "10753", "SCANS": "10753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0510109000-0182fc86631d02041c93"}, "peaks": [[106.490799, 17.0], [123.013603, 17.0], [125.025597, 93.0], [147.051498, 16.0], [167.034607, 36.0], [168.010101, 15.0], [169.014008, 450.0], [175.037704, 23.0], [185.007202, 28.0], [191.038406, 28.0], [211.024597, 43.0], [221.045807, 22.0], [237.036102, 19.0], [271.047699, 18.0], [272.049591, 17.0], [277.038086, 18.0], [295.042206, 14.0], [313.046997, 58.0], [331.066895, 17.0], [421.082306, 17.0], [465.066406, 112.0], [483.074585, 122.0], [635.091125, 999.0], [636.102722, 221.0], [637.095581, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyclohexen-1-one, 4,6-dihydroxy-3-(3-hydroxy-2,5-dimethylphenoxy)-5-methoxy-2,5-dimethyl- (delta mass: 902.3605 Da; putative annotation: N/A; putative formula: C40H50N14O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1223.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_GG4_01_3055:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332293", "EXTRACTSCAN": "10754", "SCANS": "10754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0519000000-e180c46ee001b708bc0e"}, "peaks": [[107.048103, 63.0], [123.044197, 47.0], [137.059692, 236.0], [138.033401, 20.0], [138.065598, 36.0], [141.055206, 23.0], [151.036697, 152.0], [153.054901, 117.0], [156.988602, 20.0], [222.979797, 16.0], [271.100189, 25.0], [289.10791, 135.0], [321.132812, 999.0], [322.131989, 84.0], [323.199097, 16.0], [324.663208, 17.0], [350.096405, 17.0], [361.125702, 13.0], [441.159485, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 652.0111 Da; putative annotation: N/A; putative formula: C38H20OS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:2709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332294", "EXTRACTSCAN": "10755", "SCANS": "10755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-8759500300-09393045c054a0612b69"}, "peaks": [[71.012398, 129.0], [78.957603, 150.0], [84.988998, 374.0], [89.022903, 321.0], [92.926697, 324.0], [94.923599, 235.0], [96.920898, 33.0], [101.023003, 136.0], [113.022797, 103.0], [116.970901, 126.0], [118.967697, 44.0], [119.033501, 130.0], [131.0336, 31.0], [141.016098, 31.0], [143.033203, 26.0], [152.994507, 250.0], [161.0439, 42.0], [172.957306, 77.0], [179.054703, 337.0], [213.013306, 34.0], [232.808594, 28.0], [255.232498, 205.0], [259.098511, 117.0], [281.248505, 259.0], [282.252686, 43.0], [283.242615, 46.0], [283.2659, 276.0], [303.232788, 199.0], [304.236298, 28.0], [327.231903, 263.0], [331.263885, 30.0], [341.10849, 999.0], [342.111389, 51.0], [389.210388, 27.0], [419.256989, 486.0], [420.259888, 40.0], [425.260406, 117.0], [426.260315, 134.0], [427.255096, 37.0], [437.267487, 165.0], [463.223999, 50.0], [656.42218, 117.0], [718.534973, 30.0], [744.560486, 26.0], [746.510681, 96.0], [747.498718, 374.0], [748.497375, 111.0], [834.525818, 115.0], [848.381409, 28.0], [910.550171, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 214.0237 Da; putative annotation: N/A; putative formula: C8H2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:8356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332295", "EXTRACTSCAN": "10756", "SCANS": "10756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7779010000-e07a3d271a129a8f59b0"}, "peaks": [[58.039799, 63.0], [59.0131, 159.0], [60.187, 62.0], [61.310902, 65.0], [61.987701, 368.0], [63.2505, 57.0], [64.262398, 59.0], [73.717003, 71.0], [73.819702, 73.0], [83.049896, 204.0], [88.396896, 81.0], [89.0242, 124.0], [89.463699, 80.0], [91.913696, 169.0], [93.636002, 81.0], [109.029701, 123.0], [112.985703, 147.0], [113.024101, 75.0], [117.154701, 72.0], [121.029602, 233.0], [135.045197, 295.0], [147.044998, 98.0], [152.326004, 70.0], [169.014801, 321.0], [169.759003, 79.0], [172.385101, 83.0], [179.071503, 125.0], [187.819397, 83.0], [203.071198, 875.0], [204.074905, 149.0], [205.086807, 480.0], [206.090195, 146.0], [224.074707, 88.0], [325.108002, 999.0], [326.113403, 155.0], [327.123413, 626.0], [328.127289, 239.0], [332.84201, 86.0], [402.197388, 91.0], [505.172089, 227.0], [506.174988, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 111.9482 Da; putative annotation: N/A; putative formula: H2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:4120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332296", "EXTRACTSCAN": "10757", "SCANS": "10757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-09e6a740c299995297b0"}, "peaks": [[44.997101, 73.0], [57.035099, 33.0], [59.012901, 235.0], [71.014397, 138.0], [74.963203, 28.0], [75.009003, 38.0], [85.0289, 292.0], [87.0093, 112.0], [95.012802, 192.0], [99.009201, 229.0], [109.019897, 23.0], [110.940498, 999.0], [113.024696, 744.0], [117.015198, 367.0], [129.015305, 25.0], [175.029099, 116.0], [286.983704, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 172.0354 Da; putative annotation: N/A; putative formula: C4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_QC_01:scan:3077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332297", "EXTRACTSCAN": "10758", "SCANS": "10758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hl0-4914000000-8e6168561a0e729f4fce"}, "peaks": [[55.018902, 72.0], [59.014999, 225.0], [67.018898, 27.0], [68.999199, 162.0], [71.017303, 192.0], [72.994003, 278.0], [73.0298, 348.0], [83.012802, 208.0], [85.030197, 390.0], [87.010101, 152.0], [95.019302, 64.0], [97.999802, 97.0], [99.010803, 227.0], [101.026497, 426.0], [111.009598, 292.0], [113.0242, 975.0], [129.0233, 999.0], [131.034805, 858.0], [139.003906, 346.0], [139.048904, 230.0], [143.036102, 273.0], [145.102997, 39.0], [157.015793, 265.0], [171.029404, 170.0], [175.031006, 539.0], [201.127304, 393.0], [213.067703, 190.0], [261.083191, 53.0], [275.023193, 54.0], [275.081512, 378.0], [303.102386, 567.0], [305.054688, 114.0], [365.070892, 747.0], [365.096313, 249.0], [365.117615, 187.0], [365.144287, 622.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 72.0212 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332298", "EXTRACTSCAN": "10759", "SCANS": "10759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9431100000-e75dd0229554c4dc85c0"}, "peaks": [[61.987202, 685.0], [71.013, 173.0], [71.703796, 73.0], [80.268303, 73.0], [85.028503, 99.0], [89.023399, 999.0], [101.023201, 124.0], [102.105103, 100.0], [113.023499, 165.0], [119.0336, 100.0], [129.2388, 71.0], [131.034302, 236.0], [147.953201, 76.0], [161.044601, 102.0], [164.679504, 88.0], [221.065903, 173.0], [221.622696, 130.0], [230.422394, 82.0], [251.1147, 85.0], [264.306, 82.0], [295.025604, 159.0], [317.14859, 182.0], [348.627808, 85.0], [413.130615, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 24.0005 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332299", "EXTRACTSCAN": "10760", "SCANS": "10760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9624000000-12a9c0cf92c9110e36aa"}, "peaks": [[59.012798, 999.0], [71.012703, 523.0], [87.007698, 467.0], [88.798401, 336.0], [89.023499, 834.0], [95.754898, 324.0], [101.023003, 343.0], [113.023102, 432.0], [128.034393, 573.0], [157.013596, 645.0], [189.369507, 318.0], [198.742004, 312.0], [207.264404, 305.0], [212.975403, 295.0], [221.713898, 502.0], [309.887787, 311.0], [315.281006, 313.0], [323.096191, 333.0], [365.106812, 807.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 562.2068 Da; putative annotation: N/A; putative formula: C22H30N10O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:8410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332300", "EXTRACTSCAN": "10761", "SCANS": "10761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-8940000000-72fc86dddff7e4030739"}, "peaks": [[59.013, 575.0], [60.8251, 162.0], [62.782299, 179.0], [71.012802, 999.0], [78.826698, 160.0], [89.023499, 600.0], [101.0233, 747.0], [102.923401, 177.0], [113.023697, 445.0], [119.034302, 354.0], [125.023003, 268.0], [143.033997, 219.0], [161.045105, 520.0], [181.0504, 266.0], [221.444107, 249.0], [221.464294, 236.0], [233.213303, 200.0], [245.066605, 484.0], [263.076904, 205.0], [383.589691, 219.0], [481.778809, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 689.2136 Da; putative annotation: N/A; putative formula: C46H31N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "838.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332301", "EXTRACTSCAN": "10762", "SCANS": "10762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8934000000-52405490399671670011"}, "peaks": [[59.0131, 571.0], [59.777699, 416.0], [61.123501, 444.0], [71.012802, 641.0], [89.023804, 999.0], [101.023399, 928.0], [113.023499, 593.0], [128.034103, 736.0], [131.033997, 748.0], [137.089294, 408.0], [222.291702, 794.0], [287.524994, 412.0], [329.799286, 447.0], [359.164612, 443.0], [373.474396, 461.0], [386.220093, 462.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 228.0997 Da; putative annotation: N/A; putative formula: C11H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E44_NEG:scan:1885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332302", "EXTRACTSCAN": "10763", "SCANS": "10763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9602500000-3fede213357f7e6f32a1"}, "peaks": [[55.0177, 46.0], [57.033199, 53.0], [59.0098, 39.0], [59.012501, 394.0], [63.101299, 28.0], [67.017601, 96.0], [68.996803, 61.0], [69.033401, 27.0], [70.497803, 71.0], [71.012497, 413.0], [72.991798, 297.0], [73.028099, 75.0], [75.0075, 354.0], [85.028198, 301.0], [87.007401, 91.0], [89.023201, 52.0], [93.033302, 51.0], [95.012497, 55.0], [96.7798, 27.0], [99.007401, 69.0], [101.023102, 99.0], [105.487099, 26.0], [109.064201, 61.0], [113.022903, 254.0], [113.861, 28.0], [115.0028, 38.0], [121.0644, 242.0], [127.038597, 67.0], [129.017899, 28.0], [137.022797, 45.0], [137.059601, 34.0], [151.074997, 198.0], [153.054504, 76.0], [153.090805, 43.0], [157.013794, 26.0], [165.054199, 132.0], [175.023804, 40.0], [181.070801, 71.0], [193.0345, 208.0], [195.065399, 201.0], [224.960693, 38.0], [239.055603, 66.0], [241.070999, 38.0], [359.093414, 47.0], [359.135193, 148.0], [371.098999, 154.0], [389.10849, 59.0], [391.124786, 190.0], [403.12439, 999.0], [421.134094, 718.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347764-02![4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate (delta mass: 710.2696 Da; putative annotation: N/A; putative formula: C37H46N2O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1419.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_RE2_01_8488:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332303", "EXTRACTSCAN": "10764", "SCANS": "10764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-0950200600-c3c5058ce8e39c293e23"}, "peaks": [[75.531799, 15.0], [101.025597, 27.0], [113.0252, 27.0], [115.042, 34.0], [117.033401, 34.0], [119.043701, 35.0], [143.0354, 18.0], [145.029099, 999.0], [146.0345, 46.0], [148.312698, 11.0], [161.042496, 26.0], [163.039001, 72.0], [163.153198, 13.0], [171.081894, 11.0], [179.060104, 31.0], [186.019302, 14.0], [189.090607, 120.0], [205.050201, 48.0], [216.419403, 12.0], [217.046097, 20.0], [217.088196, 506.0], [218.092499, 20.0], [219.0177, 10.0], [243.068298, 77.0], [261.079895, 57.0], [295.104614, 247.0], [296.110596, 12.0], [335.822388, 11.0], [377.755188, 13.0], [384.322205, 10.0], [423.125305, 12.0], [441.1427, 334.0], [442.143311, 66.0], [529.174927, 105.0], [530.172974, 17.0], [635.044922, 11.0], [709.045105, 15.0], [709.151672, 17.0], [709.234924, 832.0], [710.239685, 208.0], [711.236877, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 143.9978 Da; putative annotation: N/A; putative formula: C5H5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332304", "EXTRACTSCAN": "10765", "SCANS": "10765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9500000000-ada51cb8dc562f57e34c"}, "peaks": [[57.034698, 737.0], [59.013901, 855.0], [71.014099, 763.0], [72.992897, 99.0], [73.029297, 198.0], [83.013802, 87.0], [85.029602, 177.0], [87.008598, 290.0], [88.872902, 77.0], [89.024597, 488.0], [99.045303, 323.0], [101.024696, 581.0], [113.0243, 293.0], [119.034897, 224.0], [123.045403, 124.0], [125.024696, 104.0], [143.035904, 85.0], [161.0457, 999.0], [179.050903, 148.0], [242.140198, 77.0], [248.698898, 73.0], [251.069595, 73.0], [263.039703, 133.0], [279.114899, 76.0], [304.816803, 74.0], [323.054199, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 361.0257 Da; putative annotation: N/A; putative formula: C16H11NO7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:5509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332305", "EXTRACTSCAN": "10766", "SCANS": "10766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009104000-a48856a7c2897231c796"}, "peaks": [[78.959602, 40.0], [96.9673, 27.0], [156.940704, 11.0], [158.925797, 13.0], [171.012299, 11.0], [205.388901, 11.0], [222.020706, 11.0], [236.908096, 11.0], [254.9216, 11.0], [259.02179, 11.0], [262.038788, 11.0], [282.03479, 27.0], [299.104095, 13.0], [300.050293, 999.0], [301.036987, 13.0], [302.047394, 11.0], [302.220795, 11.0], [303.005615, 11.0], [305.257904, 11.0], [305.727112, 11.0], [318.054413, 11.0], [319.052704, 27.0], [319.542389, 11.0], [342.016602, 13.0], [360.01181, 27.0], [380.014709, 40.0], [421.966095, 27.0], [439.697998, 11.0], [439.983887, 53.0], [453.927094, 11.0], [457.993286, 40.0], [488.967102, 11.0], [503.136597, 13.0], [509.06781, 11.0], [527.07312, 13.0], [541.005615, 11.0], [545.07959, 13.0], [556.968872, 11.0], [560.07428, 11.0], [589.028992, 11.0], [601.089417, 27.0], [607.006226, 13.0], [625.049805, 100.0], [629.297913, 11.0], [643.07251, 205.0], [643.899597, 11.0], [645.730286, 11.0], [659.051086, 11.0], [661.07312, 204.0], [661.257385, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 168.0186 Da; putative annotation: N/A; putative formula: C7N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:9333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332306", "EXTRACTSCAN": "10767", "SCANS": "10767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4469000000-e1a652906246ac56ca66"}, "peaks": [[55.652901, 14.0], [56.2742, 16.0], [56.348701, 17.0], [57.0243, 14.0], [57.213501, 16.0], [59.012901, 22.0], [65.873802, 14.0], [71.013, 39.0], [72.913101, 20.0], [83.049599, 440.0], [85.122101, 16.0], [89.024002, 63.0], [91.9123, 19.0], [95.499603, 17.0], [109.029404, 71.0], [112.985298, 23.0], [113.202599, 18.0], [121.029198, 345.0], [122.032204, 19.0], [123.045303, 28.0], [147.044998, 37.0], [169.014099, 35.0], [171.895905, 21.0], [194.725494, 20.0], [204.078796, 34.0], [205.0867, 222.0], [206.089996, 29.0], [219.102295, 566.0], [220.105896, 40.0], [291.195892, 19.0], [308.89151, 19.0], [322.981812, 38.0], [335.737915, 18.0], [337.929993, 20.0], [341.117401, 29.0], [341.139191, 999.0], [342.142395, 184.0], [350.925598, 21.0], [430.103302, 20.0], [521.191284, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 180.0632 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:8047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332307", "EXTRACTSCAN": "10768", "SCANS": "10768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2947000000-fa018a27b3c1b6a6e3e6"}, "peaks": [[56.2612, 40.0], [59.0131, 106.0], [71.013199, 158.0], [71.386902, 41.0], [72.992599, 73.0], [83.049797, 223.0], [89.0242, 125.0], [91.913002, 61.0], [95.049896, 60.0], [101.024101, 94.0], [109.029404, 190.0], [112.985603, 259.0], [113.024399, 76.0], [117.490601, 45.0], [119.035103, 66.0], [121.029404, 425.0], [125.024498, 179.0], [128.064697, 45.0], [128.411804, 46.0], [135.045303, 86.0], [137.024796, 75.0], [147.044998, 91.0], [150.031998, 73.0], [161.060699, 304.0], [165.055695, 329.0], [169.014099, 434.0], [179.071198, 100.0], [195.066498, 61.0], [201.092499, 118.0], [203.035599, 43.0], [203.071503, 250.0], [205.087006, 819.0], [206.091003, 66.0], [208.534698, 48.0], [220.569901, 52.0], [223.437897, 44.0], [236.436295, 47.0], [261.358093, 45.0], [271.045502, 95.0], [300.999115, 93.0], [313.055908, 74.0], [325.108002, 606.0], [326.111603, 167.0], [327.088593, 78.0], [327.123688, 999.0], [328.12619, 224.0], [347.151001, 72.0], [371.64621, 51.0], [446.211609, 52.0], [461.181793, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 5.9913 Da; putative annotation: N/A; putative formula: C2H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No4_EtOH_65_1_748_sub:scan:3673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332308", "EXTRACTSCAN": "10769", "SCANS": "10769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0719000000-7fe7bb41eca7fba751b8"}, "peaks": [[45.011501, 50.0], [79.964203, 81.0], [93.035599, 55.0], [119.0681, 70.0], [119.1157, 43.0], [138.597702, 56.0], [147.523102, 78.0], [148.054596, 46.0], [159.229004, 43.0], [170.001602, 59.0], [183.016006, 483.0], [183.091797, 44.0], [183.121902, 46.0], [183.195007, 50.0], [184.021194, 101.0], [189.014603, 73.0], [197.030106, 63.0], [197.1633, 43.0], [198.039902, 62.0], [201.9888, 86.0], [234.604507, 56.0], [239.137497, 67.0], [253.115707, 42.0], [280.184692, 56.0], [325.187286, 999.0], [325.258911, 70.0], [325.293915, 86.0], [325.384491, 43.0], [325.447113, 50.0], [325.528412, 44.0], [326.201294, 110.0], [326.236786, 51.0], [326.263, 47.0], [327.206787, 130.0], [327.244812, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Decyl hydrogen phthalate (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC87:scan:4626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332309", "EXTRACTSCAN": "10770", "SCANS": "10770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0619000000-423e663e9af35e349e19"}, "peaks": [[84.989403, 54.0], [91.901802, 19.0], [91.908096, 44.0], [112.9842, 11.0], [121.028, 257.0], [132.753098, 10.0], [134.035797, 152.0], [147.007294, 58.0], [153.127396, 147.0], [155.142899, 467.0], [156.146698, 16.0], [157.1595, 11.0], [225.146698, 74.0], [233.190903, 43.0], [261.185486, 110.0], [305.139404, 12.0], [305.176208, 999.0], [305.204712, 16.0], [306.180115, 91.0], [315.253387, 10.0], [316.258209, 67.0], [373.163513, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 162.0488 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_13_T10_NEG:scan:5178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332310", "EXTRACTSCAN": "10771", "SCANS": "10771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9500000000-b631fae95586a6c5c499"}, "peaks": [[57.411999, 146.0], [57.412399, 172.0], [57.4128, 143.0], [59.012402, 206.0], [59.012901, 307.0], [59.013302, 324.0], [59.013699, 247.0], [59.014198, 131.0], [71.011703, 125.0], [71.012299, 444.0], [71.012901, 783.0], [71.013397, 999.0], [71.014, 733.0], [71.014603, 387.0], [71.069603, 132.0], [71.070198, 149.0], [72.356201, 132.0], [72.356796, 154.0], [72.918701, 148.0], [72.919296, 127.0], [85.028397, 176.0], [85.029198, 221.0], [85.0299, 195.0], [89.022301, 160.0], [89.023102, 327.0], [89.023903, 443.0], [89.024696, 424.0], [89.025497, 287.0], [89.026299, 132.0], [90.877296, 147.0], [90.878197, 177.0], [90.878998, 163.0], [101.021698, 150.0], [101.022697, 395.0], [101.023697, 657.0], [101.024597, 699.0], [101.025597, 449.0], [101.026604, 173.0], [119.033203, 237.0], [119.0345, 318.0], [119.035698, 296.0], [119.036903, 186.0], [151.059402, 153.0], [151.061096, 227.0], [151.062897, 235.0], [151.064606, 172.0], [177.438095, 131.0], [177.440308, 189.0], [177.442505, 197.0], [177.444794, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 628.1846 Da; putative annotation: N/A; putative formula: C22H32N10O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332311", "EXTRACTSCAN": "10772", "SCANS": "10772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9310000000-0dde22a1d75b6c74ea5d"}, "peaks": [[59.011101, 97.0], [59.013901, 999.0], [60.968899, 82.0], [61.8382, 75.0], [61.964901, 98.0], [69.815598, 88.0], [71.013901, 961.0], [78.959, 197.0], [83.013901, 210.0], [84.934998, 93.0], [85.029503, 340.0], [85.327103, 102.0], [86.001099, 134.0], [87.008698, 439.0], [89.024399, 326.0], [91.456902, 206.0], [91.463097, 465.0], [95.013901, 116.0], [96.969704, 100.0], [101.024498, 152.0], [113.0242, 583.0], [116.069099, 86.0], [131.035599, 205.0], [151.061295, 939.0], [244.031097, 102.0], [246.647003, 110.0], [275.249298, 99.0], [283.102814, 387.0], [339.731506, 133.0], [719.224426, 295.0], [779.24408, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 90.032 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332312", "EXTRACTSCAN": "10773", "SCANS": "10773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9101000000-da86348403e19f36dd93"}, "peaks": [[57.964199, 11.0], [59.012501, 176.0], [60.991798, 115.0], [71.012497, 115.0], [72.991798, 16.0], [80.545502, 10.0], [85.028198, 20.0], [87.007599, 34.0], [88.002602, 54.0], [88.0392, 31.0], [88.981003, 27.0], [88.986702, 839.0], [89.023102, 999.0], [89.989998, 19.0], [90.026497, 37.0], [93.472702, 10.0], [96.958801, 36.0], [101.0233, 81.0], [113.0233, 49.0], [119.033897, 46.0], [122.8937, 18.0], [132.556702, 11.0], [139.783493, 10.0], [148.908905, 20.0], [149.043396, 11.0], [161.044998, 15.0], [179.055099, 80.0], [278.529297, 12.0], [301.405914, 11.0], [341.109009, 289.0], [342.113708, 34.0], [363.091309, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_29_HILICneg:scan:13454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332313", "EXTRACTSCAN": "10774", "SCANS": "10774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zi0-9201060000-ae65e06b61a7c2223264"}, "peaks": [[42.0429, 198.0], [42.581299, 178.0], [59.014099, 846.0], [62.1329, 185.0], [71.014297, 676.0], [89.024696, 602.0], [101.024803, 238.0], [113.0242, 328.0], [153.016693, 244.0], [304.693298, 185.0], [315.078613, 206.0], [367.686615, 193.0], [503.1651, 874.0], [525.147888, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid (delta mass: 83.9618 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:6109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332314", "EXTRACTSCAN": "10775", "SCANS": "10775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4100900000-ad1e9a02141fc8949b65"}, "peaks": [[47.9846, 43.0], [49.245201, 62.0], [59.013901, 252.0], [71.014297, 94.0], [73.0289, 62.0], [89.024597, 97.0], [101.024597, 101.0], [113.025101, 63.0], [177.730499, 50.0], [443.193909, 999.0], [444.200897, 75.0], [481.158691, 49.0], [527.006409, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 27.9952 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089767:B9AB:scan:3576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332315", "EXTRACTSCAN": "10776", "SCANS": "10776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-8890000000-594160469a841f43a616"}, "peaks": [[57.033298, 164.0], [59.012501, 340.0], [60.981499, 59.0], [69.033203, 89.0], [71.012604, 280.0], [72.991798, 79.0], [73.028397, 82.0], [74.906197, 64.0], [75.0075, 448.0], [85.028397, 201.0], [87.007797, 126.0], [89.0233, 221.0], [96.9599, 94.0], [99.007797, 126.0], [101.010101, 75.0], [101.023598, 156.0], [111.0084, 253.0], [113.023903, 118.0], [115.039299, 220.0], [123.291199, 77.0], [129.018799, 721.0], [139.112, 151.0], [141.091705, 81.0], [185.011993, 144.0], [185.081894, 125.0], [191.108093, 88.0], [191.145203, 113.0], [207.050507, 859.0], [209.154297, 999.0], [210.157104, 105.0], [253.053696, 237.0], [253.145706, 162.0], [253.180603, 149.0], [253.253906, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 492.2029 Da; putative annotation: N/A; putative formula: C14H32N6O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332316", "EXTRACTSCAN": "10777", "SCANS": "10777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1109400000-043aab3fa5de7206e776"}, "peaks": [[51.5494, 28.0], [55.871399, 27.0], [56.3078, 27.0], [60.377701, 28.0], [61.540798, 28.0], [62.919701, 28.0], [64.491096, 32.0], [67.687897, 29.0], [68.865196, 27.0], [71.740097, 37.0], [72.502602, 29.0], [86.444397, 41.0], [102.537102, 34.0], [115.884102, 35.0], [151.003601, 71.0], [158.581299, 40.0], [178.998505, 74.0], [179.071198, 49.0], [205.115295, 34.0], [241.050995, 45.0], [255.030197, 36.0], [268.981995, 35.0], [270.08429, 43.0], [300.027313, 999.0], [301.03479, 780.0], [302.039001, 72.0], [310.867615, 44.0], [362.263397, 35.0], [463.088104, 620.0], [464.0914, 195.0], [475.893707, 49.0], [856.252991, 42.0], [938.099915, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 175.1127 Da; putative annotation: N/A; putative formula: C8H18NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:2140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332317", "EXTRACTSCAN": "10778", "SCANS": "10778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1390000000-15c179b506d7445a5973"}, "peaks": [[78.958603, 97.0], [96.968201, 140.0], [128.036301, 131.0], [130.054703, 38.0], [138.982803, 129.0], [146.045807, 124.0], [150.980499, 16.0], [174.042801, 240.0], [195.076797, 19.0], [211.004303, 582.0], [229.010498, 999.0], [257.075989, 107.0], [275.079407, 11.0], [368.118896, 38.0], [404.116913, 60.0], [404.140106, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 134.0035 Da; putative annotation: N/A; putative formula: C6H3N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:3163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332318", "EXTRACTSCAN": "10779", "SCANS": "10779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4239000000-85057f857932fc6d1728"}, "peaks": [[78.717598, 16.0], [78.958504, 414.0], [96.968498, 95.0], [133.013, 43.0], [138.980194, 14.0], [150.041504, 44.0], [150.978195, 56.0], [151.043701, 128.0], [211.000702, 205.0], [212.005493, 174.0], [363.052612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 390.1228 Da; putative annotation: N/A; putative formula: C23H14N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2co_neg:scan:11115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332319", "EXTRACTSCAN": "10780", "SCANS": "10780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5968000000-21cafd4c7acacdccf2a0"}, "peaks": [[59.7981, 91.0], [64.001701, 102.0], [71.012802, 162.0], [74.971397, 120.0], [89.023201, 559.0], [92.217201, 650.0], [101.023697, 250.0], [102.965103, 102.0], [113.023399, 190.0], [119.034302, 288.0], [140.010696, 206.0], [146.694397, 132.0], [161.0448, 194.0], [162.047806, 136.0], [173.723999, 128.0], [179.054596, 699.0], [180.058304, 180.0], [187.308502, 133.0], [253.216003, 169.0], [255.231506, 541.0], [256.235413, 237.0], [269.249115, 272.0], [270.252594, 189.0], [279.357086, 122.0], [287.141815, 130.0], [295.261597, 248.0], [341.107513, 849.0], [342.108398, 687.0], [343.111786, 999.0], [451.914795, 134.0], [594.766174, 148.0], [716.557922, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 852.2779 Da; putative annotation: N/A; putative formula: C45H49N4O7PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332320", "EXTRACTSCAN": "10781", "SCANS": "10781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-6933010110-0e0dca87e87e065669d3"}, "peaks": [[59.014099, 208.0], [60.5751, 34.0], [71.014099, 523.0], [73.029701, 117.0], [78.580902, 19.0], [83.014099, 85.0], [85.029602, 108.0], [87.008904, 99.0], [89.024696, 593.0], [95.014099, 33.0], [96.587799, 17.0], [97.0298, 74.0], [99.009598, 31.0], [101.024803, 554.0], [106.579803, 17.0], [113.024902, 481.0], [119.0354, 239.0], [125.024902, 202.0], [131.035507, 231.0], [143.035507, 192.0], [149.046005, 29.0], [155.035599, 22.0], [159.030594, 50.0], [161.046204, 432.0], [164.790894, 18.0], [167.035507, 30.0], [179.056702, 528.0], [185.046707, 20.0], [203.057205, 35.0], [221.067505, 947.0], [221.095398, 32.0], [245.067902, 29.0], [263.078613, 119.0], [305.0896, 48.0], [323.098907, 73.0], [341.108704, 43.0], [365.110809, 56.0], [383.072205, 19.0], [383.120209, 999.0], [425.133087, 20.0], [485.153503, 45.0], [527.163513, 99.0], [545.174316, 539.0], [545.283203, 22.0], [647.210327, 37.0], [689.216492, 205.0], [707.228027, 430.0], [851.269226, 104.0], [869.281677, 369.0], [1031.333252, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 304.1158 Da; putative annotation: N/A; putative formula: C13H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:2928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332321", "EXTRACTSCAN": "10782", "SCANS": "10782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901000000-c1035f46b2988fd56596"}, "peaks": [[73.028503, 59.0], [93.0336, 232.0], [106.218201, 48.0], [111.044296, 237.0], [113.022697, 51.0], [131.081802, 130.0], [135.044098, 189.0], [137.023102, 155.0], [138.563004, 53.0], [141.018097, 142.0], [155.033798, 89.0], [173.029404, 75.0], [173.044205, 999.0], [173.103104, 116.0], [173.531998, 472.0], [173.550201, 550.0], [185.918106, 59.0], [315.107605, 408.0], [424.494385, 60.0], [432.431396, 54.0], [477.159485, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-acetylpadmatin (delta mass: 360.0844 Da; putative annotation: N/A; putative formula: C18H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_BA9_01_3325:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332322", "EXTRACTSCAN": "10783", "SCANS": "10783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0954000000-7ac4050cb39eccf03782"}, "peaks": [[105.694298, 21.0], [108.0224, 29.0], [121.0317, 90.0], [122.039803, 48.0], [135.047607, 31.0], [139.043198, 254.0], [149.027695, 120.0], [150.030899, 33.0], [151.041199, 35.0], [158.693802, 73.0], [160.610596, 26.0], [162.357407, 27.0], [162.472702, 20.0], [163.039993, 56.0], [165.019302, 609.0], [165.057007, 125.0], [166.023193, 112.0], [167.037598, 246.0], [175.037399, 65.0], [177.024094, 32.0], [178.999695, 120.0], [181.042801, 27.0], [191.030701, 27.0], [193.016495, 584.0], [193.054504, 51.0], [195.033203, 344.0], [200.044205, 27.0], [201.040604, 35.0], [209.054199, 22.0], [219.034698, 29.0], [237.0392, 45.0], [240.042801, 135.0], [243.072098, 31.0], [254.026398, 21.0], [255.070404, 112.0], [258.055389, 42.0], [271.044189, 19.0], [284.031494, 241.0], [289.07309, 635.0], [299.059692, 561.0], [300.028412, 42.0], [315.049591, 33.0], [317.07019, 999.0], [317.157288, 18.0], [318.067596, 47.0], [332.076202, 20.0], [341.072906, 147.0], [357.059387, 35.0], [358.063293, 68.0], [359.084595, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Glucosyliriflophenone (delta mass: 408.1045 Da; putative annotation: N/A; putative formula: C24H16N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3114:scan:199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332323", "EXTRACTSCAN": "10784", "SCANS": "10784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0195400000-b110848c7ad89e4fc4f6"}, "peaks": [[107.020203, 239.0], [161.022202, 164.0], [201.015198, 158.0], [208.7686, 239.0], [209.436905, 92.0], [213.051102, 255.0], [230.022293, 131.0], [233.044601, 229.0], [239.064606, 258.0], [245.034698, 76.0], [287.063385, 999.0], [288.060486, 105.0], [309.060089, 218.0], [317.068512, 450.0], [329.06781, 213.0], [359.082092, 282.0], [360.082703, 80.0], [389.087189, 243.0], [393.105011, 181.0], [405.728302, 252.0], [407.094513, 277.0], [408.085388, 201.0], [445.991394, 59.0], [449.106506, 229.0], [461.114105, 189.0], [615.888489, 148.0], [815.220703, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Elmycin A (delta mass: 344.1199 Da; putative annotation: N/A; putative formula: C26H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E9_BE9_01_3275:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332324", "EXTRACTSCAN": "10785", "SCANS": "10785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009w-0946000000-73b0a360e3ea14723bba"}, "peaks": [[112.167297, 17.0], [121.028801, 773.0], [133.027496, 12.0], [149.024094, 999.0], [149.056793, 25.0], [159.429092, 10.0], [161.020294, 13.0], [161.066299, 10.0], [162.076096, 16.0], [174.031799, 81.0], [175.076096, 268.0], [195.427505, 11.0], [202.030396, 27.0], [203.067307, 11.0], [214.027405, 12.0], [219.077301, 10.0], [234.333099, 12.0], [238.056702, 11.0], [239.064301, 17.0], [253.128799, 13.0], [262.099487, 12.0], [263.105713, 68.0], [277.087494, 29.0], [278.098206, 10.0], [279.100189, 49.0], [281.081085, 644.0], [289.086212, 16.0], [295.098694, 80.0], [297.114899, 197.0], [307.097412, 217.0], [308.105194, 17.0], [313.125702, 13.0], [325.108002, 485.0], [342.548615, 12.0], [343.118805, 824.0], [344.118896, 36.0], [346.43689, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 356.1154 Da; putative annotation: N/A; putative formula: C14H20N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_RG2_01_3184:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332325", "EXTRACTSCAN": "10786", "SCANS": "10786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0900000000-699e589f1d752d3a3498"}, "peaks": [[134.038406, 210.0], [135.046799, 999.0], [147.047699, 175.0], [165.054199, 505.0], [330.194611, 114.0], [427.134308, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-dihydroxy-6-methyl-3-[(2E,4E)-3-methyl-5-[(1R,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]penta-2,4-dienyl]benzaldehyde (delta mass: 574.3575 Da; putative annotation: N/A; putative formula: C37H51O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.565000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_RG9_01_3012:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332326", "EXTRACTSCAN": "10787", "SCANS": "10787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0219000000-8634927c94b303d58ca5"}, "peaks": [[101.059898, 113.0], [136.005096, 34.0], [137.022903, 18.0], [175.040894, 100.0], [183.016998, 12.0], [201.093307, 21.0], [215.108505, 21.0], [230.086304, 28.0], [231.099503, 82.0], [367.190399, 34.0], [368.139313, 18.0], [369.207397, 999.0], [370.209595, 49.0], [372.623108, 22.0], [405.185303, 19.0], [474.233093, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 74.0364 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:1317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332327", "EXTRACTSCAN": "10788", "SCANS": "10788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9400000000-6476e4c6ba3ff8a1957d"}, "peaks": [[50.029099, 31.0], [55.017601, 147.0], [57.033401, 86.0], [57.8274, 32.0], [59.0098, 68.0], [59.0126, 999.0], [59.015598, 58.0], [69.408096, 39.0], [71.012604, 444.0], [72.991898, 40.0], [73.028099, 221.0], [75.007698, 38.0], [83.012398, 153.0], [85.028099, 333.0], [86.908401, 36.0], [89.022797, 61.0], [99.0075, 90.0], [101.023102, 529.0], [113.022797, 140.0], [116.994598, 58.0], [119.049202, 42.0], [121.028503, 64.0], [125.0233, 153.0], [140.9953, 42.0], [161.045197, 51.0], [163.038406, 48.0], [163.075302, 166.0], [166.992401, 81.0], [186.9991, 53.0], [207.010803, 113.0], [207.065506, 125.0], [207.086594, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 410.1939 Da; putative annotation: N/A; putative formula: C21H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332328", "EXTRACTSCAN": "10789", "SCANS": "10789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4910000000-55d13336dda03a9e29ad"}, "peaks": [[59.012699, 403.0], [71.012802, 239.0], [73.028397, 231.0], [76.352699, 24.0], [83.012703, 62.0], [85.028397, 74.0], [89.0233, 300.0], [97.028297, 103.0], [101.023399, 999.0], [103.038803, 86.0], [107.316902, 29.0], [107.602798, 27.0], [113.023201, 176.0], [115.039001, 75.0], [116.927399, 44.0], [119.033798, 152.0], [119.9534, 24.0], [125.023201, 28.0], [131.033905, 68.0], [143.033905, 208.0], [156.713501, 22.0], [161.044495, 397.0], [163.060303, 261.0], [179.054901, 50.0], [205.070602, 174.0], [211.975998, 26.0], [219.827499, 34.0], [225.619507, 26.0], [247.081604, 276.0], [325.113312, 23.0], [487.217285, 101.0], [527.249329, 44.0], [537.420227, 24.0], [542.559082, 25.0], [545.260925, 57.0], [545.507629, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hydromorphone-3-.beta.-D-glucuronide (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060146:scan:1288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332329", "EXTRACTSCAN": "10790", "SCANS": "10790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0729200000-2098461361559c878c4a"}, "peaks": [[125.028503, 20.0], [129.093796, 26.0], [131.331696, 23.0], [131.412903, 23.0], [131.432205, 28.0], [131.4422, 25.0], [131.454498, 56.0], [131.467499, 66.0], [131.476807, 47.0], [131.480804, 40.0], [131.486099, 54.0], [131.492996, 52.0], [131.496094, 35.0], [131.508194, 46.0], [131.5186, 29.0], [131.559998, 22.0], [140.272797, 27.0], [142.030396, 20.0], [157.580597, 26.0], [175.024399, 264.0], [180.992905, 26.0], [191.001801, 27.0], [191.4953, 24.0], [207.593201, 24.0], [225.114395, 32.0], [226.2258, 26.0], [228.082703, 25.0], [238.611603, 28.0], [243.219299, 20.0], [251.290298, 25.0], [287.115814, 73.0], [299.40799, 24.0], [301.164703, 50.0], [302.139587, 999.0], [303.142395, 43.0], [341.865814, 20.0], [350.311798, 19.0], [350.322998, 20.0], [351.712585, 23.0], [401.144409, 66.0], [439.844208, 23.0], [459.205994, 30.0], [460.160889, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-HYDROXYGLUTARIC ACID (delta mass: 244.0701 Da; putative annotation: N/A; putative formula: C10H16N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:2780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332330", "EXTRACTSCAN": "10791", "SCANS": "10791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-4900000000-15aee31ec7b290eb3e15"}, "peaks": [[57.033401, 70.0], [57.0336, 216.0], [57.033901, 422.0], [57.0341, 636.0], [57.034302, 613.0], [57.0345, 387.0], [57.034698, 176.0], [57.034901, 39.0], [85.028198, 54.0], [85.028603, 188.0], [85.028999, 385.0], [85.029297, 595.0], [85.029701, 590.0], [85.030098, 379.0], [85.030403, 181.0], [85.0308, 50.0], [101.022903, 53.0], [101.023399, 163.0], [101.023903, 280.0], [101.0243, 363.0], [101.024803, 281.0], [101.025299, 165.0], [101.025803, 55.0], [103.038696, 59.0], [103.0392, 143.0], [103.039703, 234.0], [103.040199, 263.0], [103.040703, 182.0], [103.041199, 97.0], [129.016998, 92.0], [129.0177, 322.0], [129.018402, 638.0], [129.019104, 960.0], [129.019699, 911.0], [129.020401, 575.0], [129.021103, 263.0], [129.021805, 74.0], [147.026398, 33.0], [147.027206, 114.0], [147.028107, 375.0], [147.0289, 698.0], [147.0298, 999.0], [147.030594, 882.0], [147.031403, 540.0], [147.032303, 225.0], [147.033096, 60.0], [147.065201, 35.0], [147.065994, 52.0], [147.066895, 49.0], [147.067703, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 316.188 Da; putative annotation: N/A; putative formula: C20H30O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_20:scan:674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332331", "EXTRACTSCAN": "10792", "SCANS": "10792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8901000000-3b4612898b3101a95d45"}, "peaks": [[51.228199, 34.0], [53.869202, 38.0], [57.032902, 44.0], [59.012199, 473.0], [70.770897, 35.0], [71.012199, 999.0], [72.570297, 37.0], [73.027802, 209.0], [75.392097, 34.0], [83.012299, 89.0], [85.028099, 173.0], [89.022797, 674.0], [95.012497, 65.0], [99.007401, 101.0], [99.0438, 100.0], [101.022903, 789.0], [108.946999, 44.0], [113.022903, 648.0], [115.075104, 96.0], [116.619102, 40.0], [119.033401, 254.0], [121.440201, 39.0], [125.890297, 43.0], [133.997696, 39.0], [143.0336, 89.0], [154.148895, 40.0], [159.0289, 132.0], [161.044296, 790.0], [161.056793, 77.0], [179.054504, 79.0], [203.177795, 45.0], [276.976593, 42.0], [299.020294, 77.0], [314.041901, 227.0], [315.050995, 52.0], [324.208801, 50.0], [333.155701, 198.0], [356.238495, 57.0], [477.104614, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Antibiotic OM 173.alpha.2 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:3189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332332", "EXTRACTSCAN": "10793", "SCANS": "10793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0319000000-0b47dd11820a06bc3fa5"}, "peaks": [[100.124199, 11.0], [100.637001, 11.0], [101.023201, 37.0], [137.059799, 37.0], [159.044693, 13.0], [159.949097, 10.0], [161.023697, 16.0], [183.044006, 36.0], [187.039093, 269.0], [187.484802, 10.0], [201.054993, 75.0], [211.039703, 24.0], [227.035294, 13.0], [229.050598, 16.0], [241.3936, 11.0], [259.06131, 39.0], [262.937012, 18.0], [303.087189, 14.0], [331.082397, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 402.1312 Da; putative annotation: N/A; putative formula: C21H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096863_n:scan:972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332333", "EXTRACTSCAN": "10794", "SCANS": "10794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mvr-9822200000-9132e0a3adb4a3ab90c4"}, "peaks": [[51.357201, 131.0], [57.4729, 147.0], [57.746899, 142.0], [59.012299, 999.0], [71.012299, 903.0], [76.049202, 151.0], [85.027901, 309.0], [88.011398, 170.0], [89.022797, 594.0], [101.022903, 637.0], [106.0495, 165.0], [106.290802, 142.0], [110.697403, 149.0], [113.022903, 311.0], [119.033997, 187.0], [138.031601, 172.0], [139.003494, 159.0], [141.337204, 148.0], [153.054703, 430.0], [154.6129, 154.0], [171.065598, 326.0], [181.799896, 156.0], [183.380493, 154.0], [189.077393, 169.0], [211.061096, 499.0], [213.678894, 147.0], [259.443115, 166.0], [318.962006, 159.0], [355.11911, 239.0], [359.115204, 218.0], [373.130005, 291.0], [419.135101, 680.0], [419.181885, 227.0], [483.290192, 185.0], [581.209717, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 46.0627 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run140:scan:1564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332334", "EXTRACTSCAN": "10795", "SCANS": "10795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900700000-7bca72b3bf231801587d"}, "peaks": [[71.013802, 36.0], [73.029404, 11.0], [83.050201, 87.0], [85.029404, 13.0], [89.024399, 21.0], [93.034599, 13.0], [101.024399, 51.0], [109.029503, 40.0], [111.045197, 250.0], [113.024498, 48.0], [119.035004, 12.0], [121.029503, 26.0], [123.045197, 431.0], [123.050598, 11.0], [123.053101, 12.0], [137.024506, 142.0], [143.035004, 13.0], [155.035004, 354.0], [159.029999, 14.0], [161.045593, 270.0], [179.056198, 31.0], [221.066696, 12.0], [273.098114, 37.0], [285.097992, 97.0], [317.087891, 104.0], [423.129486, 999.0], [423.186493, 209.0], [469.135101, 159.0], [469.193909, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 254.951 Da; putative annotation: N/A; putative formula: C5H5NO7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332335", "EXTRACTSCAN": "10796", "SCANS": "10796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-6921000000-1ac7bbb6c5879b13fe6f"}, "peaks": [[59.012402, 134.0], [71.012604, 107.0], [72.991699, 65.0], [73.027901, 69.0], [78.957397, 243.0], [79.956001, 47.0], [80.963699, 61.0], [83.012299, 105.0], [85.028, 188.0], [87.007103, 59.0], [89.022598, 52.0], [91.5923, 49.0], [91.793098, 78.0], [94.924103, 47.0], [95.012299, 66.0], [96.958702, 836.0], [96.968201, 177.0], [100.038902, 132.0], [101.023102, 57.0], [102.9552, 70.0], [112.984398, 81.0], [113.023003, 222.0], [136.930893, 70.0], [138.969498, 228.0], [142.049698, 80.0], [146.959793, 254.0], [148.955795, 142.0], [150.649902, 44.0], [152.985306, 147.0], [154.896698, 73.0], [157.013306, 86.0], [158.977203, 105.0], [164.926407, 353.0], [166.923203, 88.0], [174.955093, 999.0], [198.990402, 210.0], [202.940598, 97.0], [204.990906, 57.0], [223.000198, 54.0], [241.0112, 145.0], [249.462296, 48.0], [251.451797, 45.0], [278.9133, 148.0], [282.028595, 279.0], [294.88559, 60.0], [300.039215, 293.0], [304.913513, 225.0], [322.039795, 48.0], [392.872803, 51.0], [458.058807, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pesticide5_Prothioconazole_C14H15Cl2N3OS_Redigo (delta mass: 365.0138 Da; putative annotation: N/A; putative formula: C14H11N3O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080604:Pesticide_Mix5_neg:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332336", "EXTRACTSCAN": "10797", "SCANS": "10797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2109000000-8779e12a2812e3c9d855"}, "peaks": [[98.989601, 36.0], [99.997299, 233.0], [122.036102, 17.0], [125.016502, 77.0], [180.023895, 83.0], [183.004395, 15.0], [216.000397, 27.0], [264.036987, 47.0], [278.01651, 11.0], [306.048004, 77.0], [342.024414, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 586.176 Da; putative annotation: N/A; putative formula: C28H28N8O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332337", "EXTRACTSCAN": "10798", "SCANS": "10798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9500000200-237f1e86bfb63926cd29"}, "peaks": [[55.414398, 37.0], [59.012402, 371.0], [61.987, 308.0], [71.012398, 999.0], [72.0158, 49.0], [72.991699, 67.0], [73.028, 107.0], [83.012604, 113.0], [84.384499, 45.0], [85.028099, 458.0], [87.007202, 241.0], [89.023003, 327.0], [95.012497, 154.0], [97.028, 79.0], [99.007401, 58.0], [101.023201, 248.0], [104.960999, 51.0], [111.007698, 138.0], [112.0149, 75.0], [113.023201, 523.0], [129.975204, 66.0], [131.033707, 319.0], [146.964905, 63.0], [151.060303, 323.0], [165.585007, 50.0], [173.044296, 120.0], [191.054794, 66.0], [191.944901, 57.0], [205.071899, 92.0], [219.050903, 92.0], [235.368301, 50.0], [265.093201, 60.0], [710.306396, 66.0], [736.225891, 74.0], [737.236328, 989.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 306.1676 Da; putative annotation: N/A; putative formula: C14H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:10845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332338", "EXTRACTSCAN": "10799", "SCANS": "10799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-6879010000-cc6db048f4917073bdbf"}, "peaks": [[57.627499, 84.0], [58.102901, 93.0], [58.901901, 96.0], [60.855301, 95.0], [61.017101, 89.0], [68.2631, 96.0], [70.187103, 91.0], [70.915901, 105.0], [72.167801, 99.0], [82.187202, 98.0], [83.049797, 319.0], [91.228996, 118.0], [91.9133, 233.0], [93.984497, 119.0], [108.818199, 127.0], [109.029503, 154.0], [120.2192, 109.0], [121.029503, 405.0], [124.558296, 103.0], [125.024498, 153.0], [138.212204, 99.0], [161.060699, 310.0], [163.678497, 121.0], [165.055496, 111.0], [169.013702, 111.0], [179.071701, 130.0], [181.346298, 110.0], [203.071396, 330.0], [203.986206, 127.0], [205.086807, 999.0], [206.0905, 157.0], [224.177902, 131.0], [225.783997, 117.0], [267.428314, 135.0], [301.035004, 389.0], [302.280304, 132.0], [317.045105, 252.0], [325.109009, 246.0], [327.12439, 892.0], [337.543915, 136.0], [341.303314, 119.0], [346.496185, 118.0], [536.151978, 145.0], [556.528687, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 512.1406 Da; putative annotation: N/A; putative formula: C29H24N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:11970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332339", "EXTRACTSCAN": "10800", "SCANS": "10800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mc9-9710100000-4e8c3dd64531ecba178a"}, "peaks": [[58.1194, 87.0], [59.013199, 925.0], [71.013397, 982.0], [73.028999, 312.0], [74.191002, 102.0], [83.013397, 122.0], [85.029099, 262.0], [87.008301, 121.0], [89.024101, 999.0], [89.879997, 93.0], [91.913803, 215.0], [94.833, 94.0], [95.013603, 166.0], [99.008698, 251.0], [101.0243, 993.0], [103.766502, 107.0], [107.218102, 102.0], [108.4673, 102.0], [112.985703, 390.0], [113.024399, 428.0], [119.035004, 293.0], [129.019104, 107.0], [131.035004, 391.0], [138.653107, 107.0], [143.034698, 126.0], [149.045303, 153.0], [150.311493, 96.0], [161.045898, 159.0], [165.128693, 125.0], [190.033096, 123.0], [191.056305, 219.0], [228.650299, 110.0], [237.542892, 112.0], [258.269012, 111.0], [259.843811, 109.0], [291.196808, 345.0], [292.199707, 135.0], [309.014008, 104.0], [428.553497, 119.0], [483.295013, 471.0], [615.34137, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 494.2871 Da; putative annotation: N/A; putative formula: C32H38N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:13147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332340", "EXTRACTSCAN": "10801", "SCANS": "10801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6905000000-fb31764ad6e544665a2f"}, "peaks": [[50.8298, 24.0], [52.2215, 26.0], [53.8274, 25.0], [57.0341, 25.0], [59.013199, 187.0], [61.5896, 24.0], [70.169197, 28.0], [71.013298, 199.0], [75.736, 32.0], [76.579597, 24.0], [76.814697, 25.0], [80.110802, 25.0], [80.389198, 26.0], [83.923401, 25.0], [87.144501, 27.0], [89.024101, 534.0], [90.407097, 25.0], [99.044998, 43.0], [100.933403, 87.0], [101.0243, 133.0], [101.234001, 33.0], [101.906799, 25.0], [105.039703, 30.0], [113.024597, 68.0], [113.926102, 34.0], [115.920898, 247.0], [117.494904, 25.0], [117.745201, 33.0], [125.024597, 117.0], [128.9496, 28.0], [128.959702, 122.0], [129.019501, 42.0], [129.055603, 75.0], [130.944199, 265.0], [131.034897, 217.0], [145.364899, 29.0], [149.045197, 154.0], [159.399002, 31.0], [171.893494, 30.0], [191.056305, 124.0], [204.836105, 29.0], [279.127106, 28.0], [292.550995, 28.0], [293.087585, 82.0], [300.996399, 31.0], [303.232788, 999.0], [304.236511, 204.0], [534.883179, 33.0], [545.374817, 38.0], [590.164978, 37.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 269.0976 Da; putative annotation: N/A; putative formula: C16H16NOP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:1506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332341", "EXTRACTSCAN": "10802", "SCANS": "10802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1950000000-753caf0e8471cf8006f1"}, "peaks": [[57.033901, 23.0], [65.0028, 29.0], [81.034203, 186.0], [82.037598, 43.0], [83.013496, 75.0], [84.0168, 23.0], [93.034401, 122.0], [94.037903, 43.0], [107.013901, 29.0], [119.050201, 163.0], [120.053596, 79.0], [123.045197, 456.0], [124.0485, 220.0], [125.024498, 220.0], [126.027702, 84.0], [135.045197, 24.0], [136.048401, 15.0], [149.024002, 25.0], [150.027496, 19.0], [151.003799, 83.0], [152.007095, 42.0], [167.035004, 629.0], [168.038406, 398.0], [179.034897, 74.0], [180.037994, 53.0], [189.055695, 21.0], [190.059296, 17.0], [191.0345, 13.0], [230.089096, 12.0], [256.032501, 12.0], [256.070099, 14.0], [258.037994, 11.0], [271.024689, 11.0], [271.060303, 11.0], [272.028015, 29.0], [272.062286, 14.0], [273.032593, 15.0], [273.076904, 422.0], [274.031708, 35.0], [274.080292, 999.0], [298.080597, 13.0], [301.029602, 22.0], [302.033386, 13.0], [303.035706, 37.0], [436.084412, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 287.0855 Da; putative annotation: N/A; putative formula: C11H18N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "952.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:5465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332342", "EXTRACTSCAN": "10803", "SCANS": "10803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-2901001101-36c6e2aeea64c5d1818d"}, "peaks": [[71.013397, 255.0], [85.029297, 149.0], [89.0242, 137.0], [95.013802, 96.0], [103.948303, 92.0], [106.9599, 85.0], [113.024498, 999.0], [161.045593, 553.0], [166.054092, 680.0], [169.395004, 109.0], [179.056702, 109.0], [220.033295, 82.0], [223.981598, 118.0], [341.108307, 315.0], [430.116791, 99.0], [606.213196, 111.0], [665.214172, 439.0], [754.22229, 272.0], [759.009216, 104.0], [790.249084, 148.0], [916.284912, 281.0], [952.302612, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 64.4341 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S045:scan:20005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332343", "EXTRACTSCAN": "10804", "SCANS": "10804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-5fd2b04a4ea83eb1254e"}, "peaks": [[115.054901, 85.0], [135.080704, 31.0], [141.073807, 87.0], [143.048996, 95.0], [169.065994, 999.0], [170.072693, 303.0], [171.076294, 17.0], [185.099503, 323.0], [192.098404, 120.0], [229.084793, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 203.0806 Da; putative annotation: N/A; putative formula: C9H9N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332344", "EXTRACTSCAN": "10805", "SCANS": "10805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9320000000-fb6c32b54215921f743e"}, "peaks": [[55.0173, 13.0], [58.028198, 26.0], [59.012501, 73.0], [71.012497, 34.0], [72.991699, 36.0], [79.955704, 97.0], [80.963997, 385.0], [83.012703, 95.0], [85.028503, 14.0], [87.007698, 191.0], [88.038803, 64.0], [89.0233, 999.0], [98.023804, 27.0], [100.038902, 38.0], [101.023499, 38.0], [102.055, 35.0], [112.039299, 34.0], [119.033897, 15.0], [128.070801, 12.0], [129.018997, 29.0], [130.049606, 84.0], [140.0336, 12.0], [142.049698, 105.0], [144.066605, 121.0], [159.076202, 12.0], [166.032394, 304.0], [184.059799, 15.0], [201.088394, 60.0], [202.090393, 35.0], [203.997406, 11.0], [210.076706, 12.0], [213.024002, 14.0], [231.993698, 16.0], [246.0103, 12.0], [248.005997, 53.0], [291.99469, 68.0], [292.049194, 108.0], [292.105194, 59.0], [292.131897, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 426.2636 Da; putative annotation: N/A; putative formula: C17H34N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:12591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332345", "EXTRACTSCAN": "10806", "SCANS": "10806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-071l-9730110000-4265890c41667424943d"}, "peaks": [[52.3904, 238.0], [56.8685, 212.0], [61.005501, 217.0], [66.855904, 231.0], [69.345703, 233.0], [69.879997, 301.0], [71.362297, 232.0], [76.036102, 268.0], [77.306, 252.0], [83.049698, 901.0], [91.913597, 536.0], [96.505898, 305.0], [100.969498, 264.0], [112.985802, 812.0], [121.029404, 881.0], [132.694397, 300.0], [161.060898, 381.0], [181.225906, 343.0], [193.909103, 372.0], [205.087097, 999.0], [228.045395, 323.0], [327.124603, 350.0], [419.735687, 309.0], [443.808289, 308.0], [570.342773, 320.0], [592.717529, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 146.1306 Da; putative annotation: N/A; putative formula: C4H14N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Brachy-5-438-3-R_IR02__047:scan:2934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332346", "EXTRACTSCAN": "10807", "SCANS": "10807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-7904000000-38525dadaa7d79d7f49f"}, "peaks": [[51.6716, 18.0], [53.0415, 19.0], [59.012299, 96.0], [60.756599, 19.0], [71.012398, 513.0], [72.991699, 53.0], [73.028, 179.0], [74.887901, 20.0], [83.012398, 89.0], [85.028, 276.0], [87.007004, 40.0], [89.023003, 161.0], [95.012497, 27.0], [99.007301, 96.0], [101.022903, 743.0], [113.023003, 345.0], [119.033401, 54.0], [124.936302, 23.0], [131.043106, 23.0], [143.695602, 22.0], [145.122299, 38.0], [159.028595, 79.0], [161.044296, 486.0], [307.175995, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 520.3231 Da; putative annotation: N/A; putative formula: C31H52S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.379000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332347", "EXTRACTSCAN": "10808", "SCANS": "10808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pia-9510012000-59a8e88c4798452a5582"}, "peaks": [[50.2822, 41.0], [55.018101, 67.0], [55.261101, 41.0], [59.0131, 999.0], [69.608902, 54.0], [71.013199, 586.0], [73.0289, 49.0], [85.029198, 184.0], [87.008202, 66.0], [89.024002, 530.0], [91.834297, 48.0], [91.893204, 59.0], [97.029099, 57.0], [99.008499, 94.0], [101.0242, 575.0], [113.024399, 365.0], [113.514297, 48.0], [118.6987, 52.0], [119.035004, 256.0], [143.035004, 80.0], [161.045807, 79.0], [167.213806, 52.0], [179.056107, 167.0], [208.134506, 53.0], [221.065903, 140.0], [226.338104, 51.0], [278.0755, 59.0], [278.407806, 59.0], [506.526886, 64.0], [537.326416, 269.0], [621.675171, 69.0], [699.380371, 710.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 779.5513 Da; putative annotation: N/A; putative formula: C39H77N3O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1136.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:5412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332348", "EXTRACTSCAN": "10809", "SCANS": "10809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-6df0487d69a34ff209cd"}, "peaks": [[245.156204, 17.0], [313.218811, 227.0], [339.197815, 18.0], [357.208313, 999.0], [358.211914, 27.0], [359.214905, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 192.1156 Da; putative annotation: N/A; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098447_n:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332349", "EXTRACTSCAN": "10810", "SCANS": "10810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9344000000-5a48f949da5c6de62a59"}, "peaks": [[53.3624, 79.0], [54.898499, 94.0], [59.012299, 569.0], [67.479897, 92.0], [71.012398, 450.0], [85.027802, 219.0], [87.043701, 139.0], [89.023102, 229.0], [101.022797, 358.0], [103.867104, 92.0], [113.023399, 130.0], [186.042603, 109.0], [200.330704, 115.0], [209.117798, 680.0], [211.168503, 106.0], [371.171814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 154.0021 Da; putative annotation: N/A; putative formula: C6H6N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Al.pr._SPIL1_1-B,4_01_18250:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332350", "EXTRACTSCAN": "10811", "SCANS": "10811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-378fd20beb481ac11bd4"}, "peaks": [[47.324501, 13.0], [54.544201, 21.0], [55.295502, 14.0], [59.316799, 13.0], [78.719498, 13.0], [83.749901, 11.0], [84.675697, 18.0], [90.801102, 11.0], [92.920601, 15.0], [95.948898, 14.0], [96.9627, 18.0], [105.232498, 10.0], [108.017097, 16.0], [111.919296, 21.0], [121.020401, 15.0], [121.093102, 13.0], [125.453003, 15.0], [128.558197, 19.0], [134.033295, 216.0], [135.043793, 39.0], [139.553696, 14.0], [144.842804, 13.0], [149.060593, 90.0], [150.063797, 25.0], [166.7686, 13.0], [170.158005, 16.0], [174.867203, 12.0], [178.028198, 195.0], [179.006195, 17.0], [181.768906, 11.0], [192.377197, 14.0], [192.464798, 19.0], [193.049606, 999.0], [194.052094, 48.0], [195.143295, 14.0], [201.025803, 15.0], [202.049606, 13.0], [207.059601, 14.0], [212.090698, 14.0], [222.104996, 13.0], [225.143997, 13.0], [253.078094, 11.0], [257.096191, 11.0], [311.248901, 12.0], [342.015503, 16.0], [344.239197, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 779.4557 Da; putative annotation: N/A; putative formula: C45H61N7O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "972.491000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-SA3-CC:scan:7030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332351", "EXTRACTSCAN": "10812", "SCANS": "10812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-5900000000-5dcb0b1df528b764be0d"}, "peaks": [[71.012299, 420.0], [72.819801, 28.0], [72.991501, 613.0], [73.027901, 70.0], [73.329399, 23.0], [75.007103, 88.0], [83.012398, 24.0], [83.184196, 21.0], [85.027901, 312.0], [87.007202, 30.0], [89.022797, 202.0], [92.108902, 159.0], [95.012299, 97.0], [96.015602, 29.0], [99.007698, 57.0], [101.023102, 302.0], [103.002296, 218.0], [104.005898, 27.0], [113.023003, 999.0], [114.026398, 97.0], [129.018494, 55.0], [130.997406, 81.0], [131.033707, 112.0], [132.288406, 25.0], [133.012604, 39.0], [149.0439, 29.0], [157.012405, 45.0], [161.044205, 83.0], [163.023193, 39.0], [165.704102, 27.0], [175.023804, 176.0], [176.028, 38.0], [193.034607, 890.0], [194.038101, 184.0], [317.227905, 32.0], [319.255005, 30.0], [840.409912, 332.0], [960.615601, 33.0], [964.952271, 57.0], [965.150085, 65.0], [972.419678, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 164.1511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000788:scan:2469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332352", "EXTRACTSCAN": "10813", "SCANS": "10813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9738000000-895a55dea973f81e882c"}, "peaks": [[54.394299, 10.0], [59.012402, 432.0], [66.1866, 44.0], [66.1884, 58.0], [71.012398, 15.0], [84.989403, 16.0], [89.022903, 137.0], [92.926697, 42.0], [94.923599, 542.0], [101.023003, 54.0], [112.984001, 11.0], [113.023102, 60.0], [116.970901, 186.0], [118.968201, 134.0], [119.033401, 84.0], [141.016098, 15.0], [143.033997, 37.0], [161.0448, 36.0], [176.927094, 80.0], [177.0914, 59.0], [179.055603, 273.0], [198.975204, 11.0], [200.972107, 12.0], [221.083893, 20.0], [242.175797, 51.0], [258.920502, 11.0], [258.930389, 136.0], [270.798004, 19.0], [277.218292, 11.0], [281.248108, 255.0], [283.265106, 13.0], [284.267212, 10.0], [299.105103, 18.0], [315.305695, 10.0], [341.108185, 999.0], [341.203796, 13.0], [341.22171, 65.0], [363.091614, 75.0], [423.114014, 18.0], [445.092804, 15.0], [445.368988, 43.0], [505.309692, 12.0], [505.395905, 11.0], [505.498291, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MEHP (delta mass: 96.032 Da; putative annotation: N/A; putative formula: C4H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC6_MSMS_100_300:scan:917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332353", "EXTRACTSCAN": "10814", "SCANS": "10814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2960000000-0827cf13a29f9fa8ef1c"}, "peaks": [[50.629601, 28.0], [55.173302, 35.0], [57.9748, 30.0], [68.013397, 40.0], [75.023201, 269.0], [87.081398, 33.0], [92.083603, 63.0], [94.446404, 36.0], [107.050102, 59.0], [121.029701, 442.0], [127.1129, 366.0], [128.115402, 43.0], [130.536606, 37.0], [134.037201, 778.0], [135.040604, 43.0], [144.490997, 36.0], [147.584198, 34.0], [222.706406, 35.0], [228.483002, 41.0], [233.154999, 89.0], [266.798096, 37.0], [277.144287, 999.0], [278.147614, 174.0], [323.228088, 41.0], [325.508606, 36.0], [330.49411, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dihydroxy-1,3-dimethylimidazolidin-2-one (delta mass: 71.0366 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_32_Pool_Hilic_neg-Pool:scan:1956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332354", "EXTRACTSCAN": "10815", "SCANS": "10815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9400000000-f405b0b241aca780caee"}, "peaks": [[42.000599, 327.0], [54.0354, 278.0], [58.031898, 144.0], [87.057404, 999.0], [88.042099, 827.0], [127.046204, 213.0], [154.097305, 938.0], [198.086395, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 147.0533 Da; putative annotation: N/A; putative formula: C5H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332355", "EXTRACTSCAN": "10816", "SCANS": "10816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-1df2846ac3e945c4cbb6"}, "peaks": [[59.013199, 26.0], [71.013298, 50.0], [72.992599, 35.0], [73.028999, 29.0], [75.008202, 32.0], [78.958603, 20.0], [83.789497, 11.0], [85.029198, 48.0], [87.0084, 137.0], [88.0401, 13.0], [88.987602, 17.0], [89.024101, 39.0], [91.913101, 12.0], [96.959999, 19.0], [96.969299, 41.0], [99.008598, 61.0], [101.0242, 27.0], [102.019699, 11.0], [113.024399, 59.0], [115.003502, 17.0], [118.998398, 11.0], [127.040199, 16.0], [128.035294, 21.0], [129.019394, 19.0], [131.034897, 20.0], [132.030197, 43.0], [135.029907, 126.0], [143.0457, 15.0], [145.050598, 12.0], [160.061493, 12.0], [165.040207, 54.0], [175.024994, 16.0], [176.056, 41.0], [191.046997, 20.0], [191.048996, 15.0], [191.056, 999.0], [192.059296, 52.0], [201.3423, 10.0], [202.072006, 34.0], [235.0457, 16.0], [241.0112, 12.0], [338.078186, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 154.0008 Da; putative annotation: N/A; putative formula: C7H7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Al.pr._2-A,8_01_16833:scan:601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332356", "EXTRACTSCAN": "10817", "SCANS": "10817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-ce433ae0556b6d424448"}, "peaks": [[62.030499, 20.0], [70.043297, 24.0], [77.1688, 22.0], [96.848, 27.0], [96.959, 45.0], [110.160599, 20.0], [115.515999, 19.0], [116.074097, 26.0], [117.457298, 30.0], [127.818001, 22.0], [130.104996, 20.0], [132.820999, 25.0], [134.035904, 170.0], [139.477402, 23.0], [144.185501, 19.0], [149.057999, 69.0], [150.011993, 28.0], [150.063599, 43.0], [152.299194, 19.0], [154.737595, 18.0], [159.309204, 24.0], [169.301102, 27.0], [177.085693, 26.0], [178.027893, 239.0], [178.626205, 20.0], [179.020401, 35.0], [187.071701, 21.0], [192.7108, 19.0], [192.7612, 22.0], [192.887405, 29.0], [193.051605, 999.0], [194.053894, 136.0], [198.142197, 23.0], [199.007797, 18.0], [213.846207, 21.0], [214.100693, 23.0], [216.070801, 24.0], [217.059494, 23.0], [219.057907, 21.0], [223.105804, 17.0], [227.166504, 22.0], [239.094193, 19.0], [242.909698, 17.0], [243.980896, 18.0], [256.06369, 37.0], [265.015198, 18.0], [294.133911, 24.0], [299.211914, 23.0], [303.719513, 17.0], [306.223206, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dimethoxybenzoic acid (delta mass: 69.9689 Da; putative annotation: N/A; putative formula: C2H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:7400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332357", "EXTRACTSCAN": "10818", "SCANS": "10818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1890000000-f19a1a0b56b76bb375c6"}, "peaks": [[64.8964, 12.0], [65.466797, 13.0], [67.977203, 12.0], [68.846298, 13.0], [75.444901, 12.0], [80.102402, 14.0], [81.524902, 14.0], [91.055099, 12.0], [91.913803, 29.0], [93.6819, 15.0], [94.585701, 14.0], [95.791199, 13.0], [105.034401, 31.0], [109.029602, 36.0], [118.676498, 13.0], [119.050301, 20.0], [120.045502, 127.0], [122.037697, 21.0], [124.946701, 12.0], [128.031204, 15.0], [135.045197, 132.0], [140.094101, 15.0], [148.295395, 15.0], [149.024307, 77.0], [151.039902, 22.0], [163.039993, 245.0], [165.055603, 343.0], [177.019196, 60.0], [177.055496, 17.0], [179.034897, 48.0], [187.539993, 15.0], [192.006393, 50.0], [195.425705, 15.0], [195.792801, 13.0], [207.0298, 999.0], [207.039902, 27.0], [208.033203, 134.0], [208.062302, 22.0], [209.035995, 17.0], [209.046005, 52.0], [209.063904, 15.0], [211.511398, 15.0], [251.019608, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU083853 Dinoseb|2-butan-2-yl-4,6-dinitrophenol (delta mass: 135.9756 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_508:scan:8396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332358", "EXTRACTSCAN": "10819", "SCANS": "10819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1950000000-7ea1108fa9b3aa386645"}, "peaks": [[53.589298, 54.0], [53.8759, 46.0], [57.007301, 53.0], [60.214401, 51.0], [61.987999, 112.0], [64.622002, 50.0], [76.182297, 51.0], [138.507797, 61.0], [151.076508, 100.0], [176.0354, 65.0], [178.051498, 65.0], [179.071106, 83.0], [191.4366, 62.0], [192.067398, 270.0], [193.025406, 958.0], [194.046005, 999.0], [207.041306, 198.0], [209.019806, 67.0], [209.070496, 92.0], [221.057007, 80.0], [221.080093, 60.0], [222.065598, 143.0], [239.067505, 892.0], [326.094696, 59.0], [346.796112, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 224.1412 Da; putative annotation: N/A; putative formula: C13H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332359", "EXTRACTSCAN": "10820", "SCANS": "10820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-4922000000-1357b0defad26dc94b39"}, "peaks": [[57.033798, 16.0], [58.005299, 24.0], [59.013199, 194.0], [71.013397, 564.0], [72.992699, 37.0], [73.028999, 110.0], [83.013496, 37.0], [85.029297, 145.0], [87.008499, 243.0], [89.0242, 390.0], [95.013603, 26.0], [97.029602, 52.0], [99.008698, 67.0], [101.024399, 416.0], [105.0709, 13.0], [108.057999, 19.0], [113.024399, 333.0], [113.060799, 53.0], [119.034897, 192.0], [123.081497, 48.0], [125.024399, 26.0], [125.060799, 28.0], [129.019104, 14.0], [131.035004, 18.0], [135.0457, 16.0], [136.053101, 15.0], [137.024002, 15.0], [138.068802, 51.0], [139.066406, 12.0], [139.076599, 135.0], [143.035095, 71.0], [149.044998, 16.0], [149.061096, 12.0], [151.076508, 264.0], [152.048004, 30.0], [152.084305, 664.0], [153.092102, 925.0], [159.029907, 81.0], [161.045593, 556.0], [161.097198, 13.0], [165.092194, 20.0], [167.071594, 30.0], [179.056, 96.0], [190.064194, 17.0], [205.087402, 111.0], [205.123306, 475.0], [223.134003, 578.0], [313.273895, 70.0], [385.148987, 67.0], [385.187714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 262.0841 Da; putative annotation: N/A; putative formula: C14H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332360", "EXTRACTSCAN": "10821", "SCANS": "10821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9440000000-4ca8a667519e6a88cbe8"}, "peaks": [[51.4184, 101.0], [57.033298, 198.0], [59.0126, 652.0], [71.012398, 424.0], [72.9916, 268.0], [75.0075, 273.0], [80.929604, 107.0], [85.028, 999.0], [87.0075, 265.0], [88.863503, 141.0], [89.023201, 106.0], [90.732597, 134.0], [95.012604, 221.0], [95.048897, 177.0], [95.989304, 94.0], [96.604103, 101.0], [99.0075, 299.0], [103.002502, 223.0], [103.703102, 94.0], [109.028397, 112.0], [113.023003, 956.0], [115.002296, 185.0], [135.0439, 448.0], [139.038803, 237.0], [143.728302, 112.0], [202.061798, 128.0], [217.086304, 425.0], [219.064896, 141.0], [261.076813, 915.0], [261.113495, 230.0], [266.882904, 115.0], [295.090515, 119.0], [346.219391, 130.0], [428.900208, 114.0], [437.1073, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 196.0732 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E39_NEG:scan:1783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332361", "EXTRACTSCAN": "10822", "SCANS": "10822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9302000000-b63ce6927391b2fc88f3"}, "peaks": [[57.033501, 153.0], [59.012501, 999.0], [70.880898, 179.0], [70.884201, 308.0], [71.012398, 537.0], [74.166496, 155.0], [77.283501, 126.0], [85.028198, 352.0], [86.161697, 151.0], [89.023003, 346.0], [93.560097, 132.0], [94.5364, 134.0], [99.0075, 253.0], [101.022797, 375.0], [107.505096, 133.0], [113.022797, 256.0], [119.033302, 186.0], [161.044403, 139.0], [195.065598, 223.0], [199.797104, 166.0], [292.336914, 169.0], [331.138489, 385.0], [375.128113, 702.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 86.0368 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:1642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332362", "EXTRACTSCAN": "10823", "SCANS": "10823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-99c65a85eccdadb8458f"}, "peaks": [[52.016201, 12.0], [55.296001, 14.0], [59.5238, 10.0], [68.6931, 10.0], [69.4291, 10.0], [74.023697, 14.0], [76.815399, 11.0], [94.028702, 450.0], [99.0075, 36.0], [120.043999, 78.0], [122.023102, 54.0], [124.039001, 134.0], [125.023499, 23.0], [136.0392, 79.0], [138.054901, 117.0], [138.346497, 15.0], [150.054993, 43.0], [152.034302, 20.0], [152.070099, 17.0], [161.904007, 14.0], [166.050095, 154.0], [166.086304, 13.0], [168.065598, 999.0], [210.076706, 14.0], [247.792496, 14.0], [254.067902, 48.0], [254.102707, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 238.1574 Da; putative annotation: N/A; putative formula: C14H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332363", "EXTRACTSCAN": "10824", "SCANS": "10824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-3902020000-60bae4af68031d911057"}, "peaks": [[59.012402, 145.0], [68.147102, 83.0], [71.012497, 377.0], [89.023102, 709.0], [101.023201, 420.0], [106.892303, 80.0], [113.023201, 245.0], [116.927399, 801.0], [119.033798, 271.0], [138.8871, 77.0], [140.024094, 77.0], [141.757797, 76.0], [143.034393, 112.0], [151.039001, 138.0], [163.039505, 159.0], [165.054993, 115.0], [179.034698, 120.0], [179.055496, 85.0], [179.070908, 94.0], [181.049698, 358.0], [193.050293, 138.0], [211.060394, 140.0], [343.118103, 336.0], [373.129303, 566.0], [376.200409, 87.0], [535.276672, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385222-01_C19H26O13_beta-D-Fructofuranosyl 6-O-(4-hydroxybenzoyl)-alpha-D-glucopyranoside (delta mass: 162.0482 Da; putative annotation: N/A; putative formula: C5H12N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332364", "EXTRACTSCAN": "10825", "SCANS": "10825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0650900000-70bfb8565ab616c76cb7"}, "peaks": [[137.025497, 454.0], [163.0448, 158.0], [179.035507, 311.0], [209.048599, 45.0], [239.055496, 527.0], [281.064087, 156.0], [461.125305, 999.0], [461.151306, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 307.137 Da; putative annotation: N/A; putative formula: C13H26NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:4883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332365", "EXTRACTSCAN": "10826", "SCANS": "10826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6900000000-388a823c10d747ef7e7e"}, "peaks": [[58.004398, 37.0], [59.0121, 746.0], [71.0121, 671.0], [80.182999, 33.0], [85.027802, 75.0], [89.022598, 653.0], [101.022598, 553.0], [102.054298, 999.0], [113.022598, 69.0], [121.660202, 34.0], [131.033096, 318.0], [131.929398, 39.0], [144.076096, 485.0], [149.044006, 316.0], [180.048294, 38.0], [191.054901, 61.0], [324.601196, 38.0], [359.240814, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100502 7-Hydroxy-4-methylcoumarin|4-MU|4-Methylumbelliferone|beta-Methylumbelliferone|Hymecromone|Cholestil (delta mass: 131.9691 Da; putative annotation: N/A; putative formula: C3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332366", "EXTRACTSCAN": "10827", "SCANS": "10827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0900000000-839d25fa236beb428832"}, "peaks": [[59.012501, 64.0], [71.012398, 35.0], [89.023003, 62.0], [91.054001, 11.0], [96.959, 11.0], [98.0233, 15.0], [101.022903, 26.0], [109.0158, 17.0], [113.023201, 11.0], [119.033997, 13.0], [119.048897, 192.0], [127.075104, 41.0], [129.033401, 56.0], [130.041107, 28.0], [131.048904, 144.0], [133.028198, 867.0], [135.043396, 12.0], [145.028702, 35.0], [146.035995, 72.0], [147.0439, 391.0], [147.055893, 13.0], [157.028107, 12.0], [158.036606, 36.0], [160.015396, 23.0], [173.023895, 18.0], [174.031204, 139.0], [175.039001, 999.0], [180.995697, 18.0], [219.029007, 121.0], [263.017609, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 325.1158 Da; putative annotation: N/A; putative formula: C15H19NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_G6:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332367", "EXTRACTSCAN": "10828", "SCANS": "10828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9740000000-fc15f5cfd8d36ca8f904"}, "peaks": [[59.013199, 362.0], [70.3843, 164.0], [71.013199, 371.0], [72.363197, 148.0], [83.236603, 152.0], [89.024101, 999.0], [94.431396, 142.0], [101.024498, 186.0], [109.653801, 177.0], [113.024696, 275.0], [125.024101, 356.0], [131.035095, 227.0], [135.173706, 187.0], [149.046295, 243.0], [161.045197, 176.0], [219.934006, 174.0], [255.813797, 172.0], [261.623505, 203.0], [269.549408, 189.0], [288.79071, 208.0], [293.086487, 259.0], [311.057587, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 84.9788 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:2637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332368", "EXTRACTSCAN": "10829", "SCANS": "10829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-3458900000-8149a335f64e9ac3fe7e"}, "peaks": [[53.3554, 20.0], [55.5387, 20.0], [61.9869, 186.0], [69.324303, 19.0], [69.670998, 21.0], [75.007301, 33.0], [85.028099, 23.0], [93.222198, 25.0], [113.023003, 138.0], [121.028099, 308.0], [139.738602, 23.0], [188.056, 53.0], [193.588104, 29.0], [220.536407, 29.0], [231.050095, 37.0], [249.061096, 490.0], [305.66571, 29.0], [366.579987, 27.0], [371.098785, 824.0], [372.101288, 50.0], [456.076294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 762.9194 Da; putative annotation: N/A; putative formula: C24H17N3O16S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-4-449-3a-S_IR02__101:scan:4907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332369", "EXTRACTSCAN": "10830", "SCANS": "10830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2500000009-bb095fc3e598c085537a"}, "peaks": [[71.012398, 70.0], [72.9916, 105.0], [73.028099, 10.0], [85.027901, 62.0], [89.022903, 39.0], [95.012398, 17.0], [101.022903, 32.0], [103.002197, 38.0], [113.023003, 133.0], [131.033707, 29.0], [133.012802, 24.0], [157.013107, 13.0], [163.0233, 11.0], [175.023697, 10.0], [193.034393, 268.0], [501.327087, 11.0], [955.455017, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 270.0868 Da; putative annotation: N/A; putative formula: C9H19O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:1280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332370", "EXTRACTSCAN": "10831", "SCANS": "10831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5901000000-eba15bd2acd651cb177e"}, "peaks": [[53.773399, 21.0], [59.013, 43.0], [66.264198, 21.0], [69.033798, 83.0], [70.160202, 27.0], [71.0131, 125.0], [72.9925, 184.0], [75.008102, 234.0], [75.170403, 27.0], [78.100098, 27.0], [79.379898, 29.0], [81.034103, 63.0], [82.509903, 24.0], [83.049599, 53.0], [85.0289, 84.0], [87.008202, 58.0], [90.8993, 29.0], [97.029099, 263.0], [99.0084, 94.0], [99.044899, 75.0], [105.524902, 30.0], [109.029602, 124.0], [115.003799, 47.0], [117.019699, 39.0], [123.045403, 39.0], [125.024696, 49.0], [127.0037, 34.0], [127.040001, 64.0], [131.643204, 27.0], [135.0298, 62.0], [141.019302, 254.0], [143.034897, 156.0], [149.023804, 34.0], [153.019196, 143.0], [155.035095, 137.0], [158.164093, 30.0], [167.0345, 47.0], [171.0298, 999.0], [175.024994, 88.0], [175.782898, 28.0], [189.041, 75.0], [196.930695, 35.0], [211.024902, 63.0], [229.035004, 191.0], [303.108185, 159.0], [305.123291, 123.0], [353.014801, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100936 Daphnetin|7,8-Dihydroxycoumarin|Daphnetol (delta mass: 15.0224 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332371", "EXTRACTSCAN": "10832", "SCANS": "10832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-eef07d4b3520916ea1d9"}, "peaks": [[65.0019, 45.0], [77.0383, 49.0], [93.033203, 192.0], [95.012703, 18.0], [95.048897, 110.0], [105.032898, 34.0], [121.028, 208.0], [123.043602, 134.0], [149.022903, 295.0], [149.035202, 10.0], [163.038605, 19.0], [177.018097, 999.0], [178.023499, 20.0], [191.034195, 18.0], [192.041702, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU087452 3-Ethoxy-4-hydroxybenzaldehyde|Ethyl vanillin (delta mass: 360.0846 Da; putative annotation: N/A; putative formula: C18H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1040:scan:2349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332372", "EXTRACTSCAN": "10833", "SCANS": "10833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1910000000-fa6834dfca1723e969b7"}, "peaks": [[81.0345, 167.0], [92.026802, 97.0], [93.034599, 244.0], [95.013802, 21.0], [107.050598, 13.0], [108.021797, 27.0], [109.029602, 74.0], [121.029602, 389.0], [122.037399, 59.0], [123.045197, 80.0], [133.029602, 17.0], [135.008896, 22.0], [136.016602, 96.0], [137.024506, 999.0], [137.030502, 20.0], [149.024399, 84.0], [150.032303, 659.0], [151.040497, 18.0], [153.019394, 393.0], [164.048004, 36.0], [165.055695, 446.0], [173.500397, 38.0], [180.042892, 45.0], [195.066299, 211.0], [202.078796, 353.0], [202.095993, 63.0], [202.100601, 45.0], [202.107803, 25.0], [212.627701, 11.0], [279.05011, 13.0], [387.109711, 11.0], [403.103607, 193.0], [477.155792, 115.0], [479.300812, 19.0], [507.163513, 11.0], [525.140015, 198.0], [525.177917, 184.0], [525.340576, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 72.0205 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-p5h-2_IR002__168:scan:4326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332373", "EXTRACTSCAN": "10834", "SCANS": "10834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9412000000-a7805b6667d4a5050e0d"}, "peaks": [[59.012199, 999.0], [61.957298, 84.0], [62.4599, 99.0], [71.0121, 668.0], [89.022697, 612.0], [93.877998, 106.0], [101.022697, 564.0], [113.022598, 172.0], [124.140602, 121.0], [139.869904, 98.0], [150.360992, 112.0], [155.424896, 112.0], [158.144806, 113.0], [168.528397, 125.0], [209.586197, 114.0], [219.123001, 121.0], [234.444595, 107.0], [293.664001, 104.0], [355.122894, 787.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 328.1526 Da; putative annotation: (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid; putative formula: C16H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:1113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332374", "EXTRACTSCAN": "10835", "SCANS": "10835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kl9-9600200000-739c149a8f4522444d71"}, "peaks": [[55.017899, 20.0], [57.034, 35.0], [59.013302, 753.0], [69.033997, 26.0], [71.013199, 836.0], [72.992401, 31.0], [73.029297, 174.0], [83.013603, 80.0], [85.028999, 189.0], [87.0084, 110.0], [89.0243, 731.0], [95.013397, 20.0], [97.029503, 44.0], [99.0084, 70.0], [101.024399, 534.0], [111.008698, 39.0], [113.024696, 243.0], [119.035004, 42.0], [121.1026, 75.0], [125.024002, 51.0], [131.035294, 547.0], [143.035095, 23.0], [149.044907, 202.0], [159.029999, 22.0], [161.024994, 27.0], [161.046295, 82.0], [165.093002, 12.0], [167.107193, 90.0], [175.097305, 10.0], [191.055801, 251.0], [233.066498, 20.0], [301.168396, 27.0], [433.2034, 40.0], [477.200989, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 284.0895 Da; putative annotation: 4-Hydroxy-3-methoxyphenyl .beta.-D-glucopyranoside; putative formula: C13H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096959_n:scan:583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332375", "EXTRACTSCAN": "10836", "SCANS": "10836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9712000000-fa83fb15ecca32fa6727"}, "peaks": [[57.0331, 158.0], [59.012299, 196.0], [61.587502, 65.0], [62.484699, 65.0], [71.012299, 130.0], [77.159302, 70.0], [89.023003, 999.0], [99.043602, 90.0], [101.023102, 186.0], [113.022697, 94.0], [138.031204, 288.0], [139.038803, 253.0], [161.0439, 429.0], [181.049393, 164.0], [251.113205, 129.0], [288.215515, 104.0], [301.092987, 412.0], [371.166504, 87.0], [388.976013, 85.0], [438.446198, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 176.0687 Da; putative annotation: METHYL GALACTOSIDE; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_1:scan:303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332376", "EXTRACTSCAN": "10837", "SCANS": "10837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9501000000-52dd71b18472cea2779f"}, "peaks": [[55.017899, 76.0], [57.0336, 134.0], [59.012798, 909.0], [69.033501, 111.0], [71.012802, 705.0], [72.992104, 287.0], [73.028503, 705.0], [75.007698, 577.0], [80.964401, 71.0], [81.0336, 180.0], [83.012604, 204.0], [83.049301, 84.0], [85.028503, 807.0], [87.001701, 70.0], [87.007698, 999.0], [89.023598, 341.0], [95.012802, 78.0], [95.049202, 69.0], [97.028397, 94.0], [99.007797, 240.0], [99.044296, 294.0], [101.023399, 798.0], [103.039101, 71.0], [109.028297, 89.0], [110.9748, 110.0], [111.007797, 97.0], [111.043999, 84.0], [113.023399, 826.0], [115.0392, 98.0], [117.018303, 68.0], [119.033897, 77.0], [125.023903, 120.0], [125.871696, 80.0], [127.0392, 115.0], [129.018402, 236.0], [129.054901, 336.0], [131.034302, 108.0], [143.034302, 235.0], [157.013901, 97.0], [161.0448, 243.0], [163.061005, 307.0], [175.024307, 95.0], [177.075806, 174.0], [189.0914, 71.0], [225.644104, 81.0], [295.086914, 94.0], [295.127686, 116.0], [302.943115, 70.0], [339.082886, 274.0], [339.134003, 660.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 258.0744 Da; putative annotation: N/A; putative formula: C14H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098416_n:scan:888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332377", "EXTRACTSCAN": "10838", "SCANS": "10838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003s-1921000000-d90bdaadcf14ca504783"}, "peaks": [[58.595299, 17.0], [59.012299, 102.0], [65.6623, 18.0], [67.403297, 20.0], [71.012199, 39.0], [71.077797, 20.0], [71.681801, 20.0], [72.991501, 24.0], [73.962303, 21.0], [75.007202, 64.0], [78.957802, 30.0], [89.022797, 38.0], [96.968201, 51.0], [101.023003, 27.0], [125.023003, 24.0], [127.352997, 21.0], [137.023193, 27.0], [142.899002, 21.0], [149.023895, 24.0], [153.018295, 33.0], [153.054703, 108.0], [153.369003, 20.0], [161.023193, 27.0], [164.047699, 33.0], [165.018494, 152.0], [165.055206, 68.0], [166.026001, 165.0], [167.020706, 41.0], [167.034195, 45.0], [168.042007, 184.0], [179.034393, 159.0], [179.070297, 51.0], [180.042099, 333.0], [181.049805, 379.0], [183.065506, 527.0], [194.057907, 95.0], [195.065704, 999.0], [196.068893, 36.0], [209.082703, 24.0], [210.052994, 153.0], [210.934906, 23.0], [211.060303, 105.0], [225.076508, 514.0], [243.087799, 37.0], [276.721985, 23.0], [331.082306, 84.0], [331.119385, 51.0], [346.106689, 130.0], [361.129913, 397.0], [453.138885, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 78.6971 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.739000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_2:scan:835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332378", "EXTRACTSCAN": "10839", "SCANS": "10839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-f5740f8cd0974c608ab2"}, "peaks": [[79.956299, 21.0], [96.959, 57.0], [134.036301, 83.0], [137.0233, 12.0], [149.059692, 124.0], [178.026199, 174.0], [192.065598, 12.0], [193.049606, 999.0], [193.064804, 19.0], [193.092804, 15.0], [229.0168, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isosulochrin (delta mass: 920.9931 Da; putative annotation: N/A; putative formula: C63H124N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1252.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E9_BE9_01_3275:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332379", "EXTRACTSCAN": "10840", "SCANS": "10840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0935000000-f930462f46f579bcaaa5"}, "peaks": [[92.342499, 11.0], [95.012901, 30.0], [105.033302, 55.0], [106.038101, 62.0], [122.034599, 24.0], [123.007698, 60.0], [123.044701, 438.0], [124.052002, 28.0], [138.030594, 43.0], [149.023499, 999.0], [149.077698, 25.0], [156.0616, 17.0], [165.0233, 23.0], [166.028198, 52.0], [167.035095, 54.0], [181.050293, 425.0], [217.006393, 36.0], [225.058807, 19.0], [228.0298, 12.0], [239.040802, 17.0], [240.045395, 36.0], [242.064102, 19.0], [255.054306, 13.0], [271.082611, 26.0], [284.0289, 88.0], [298.047211, 34.0], [299.057404, 667.0], [300.060913, 57.0], [313.069092, 108.0], [327.052887, 20.0], [330.497314, 11.0], [331.081696, 926.0], [331.169403, 21.0], [332.0867, 158.0], [354.980988, 12.0], [549.289124, 17.0], [567.050903, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36LM_BESC-351-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run23:scan:2435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332380", "EXTRACTSCAN": "10841", "SCANS": "10841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900400000-ace0581d67dcc01b9434"}, "peaks": [[59.013199, 139.0], [61.0341, 13.0], [61.268902, 18.0], [64.441299, 13.0], [69.440102, 16.0], [69.6856, 18.0], [71.013397, 65.0], [73.781502, 15.0], [80.819801, 15.0], [83.049797, 176.0], [85.029198, 23.0], [90.653397, 15.0], [93.034302, 34.0], [101.024498, 53.0], [108.021599, 19.0], [109.029503, 188.0], [111.045303, 280.0], [113.024597, 38.0], [121.029503, 39.0], [123.045097, 550.0], [125.0243, 40.0], [129.377594, 19.0], [137.024307, 202.0], [138.311096, 16.0], [151.776001, 17.0], [152.0112, 38.0], [153.018906, 35.0], [155.035004, 465.0], [156.738907, 19.0], [159.030197, 21.0], [161.045502, 256.0], [175.003799, 25.0], [192.121399, 16.0], [193.014099, 174.0], [210.442993, 16.0], [215.033798, 18.0], [244.2556, 18.0], [273.098114, 21.0], [285.09671, 77.0], [301.034698, 65.0], [317.088409, 114.0], [319.045898, 51.0], [338.684601, 20.0], [423.129913, 999.0], [434.304688, 30.0], [435.611694, 22.0], [483.095306, 174.0], [483.181488, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 398.134 Da; putative annotation: N/A; putative formula: C18H18N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:8110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332381", "EXTRACTSCAN": "10842", "SCANS": "10842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvu-4900000000-6bf9d2afc887155b7014"}, "peaks": [[58.555302, 99.0], [59.0131, 372.0], [59.572899, 100.0], [67.028801, 103.0], [69.293404, 106.0], [71.013199, 415.0], [80.158203, 121.0], [87.0084, 173.0], [89.024002, 871.0], [91.913696, 576.0], [93.614601, 132.0], [95.437302, 110.0], [101.0243, 421.0], [109.1698, 123.0], [113.0243, 197.0], [115.003899, 288.0], [120.2957, 136.0], [125.024597, 414.0], [131.035095, 406.0], [134.616196, 111.0], [135.117706, 150.0], [146.168503, 149.0], [149.045593, 522.0], [168.006104, 140.0], [169.014099, 999.0], [175.024704, 866.0], [179.1082, 253.0], [179.204895, 125.0], [185.726501, 126.0], [191.056503, 452.0], [192.888702, 133.0], [201.503403, 152.0], [202.815796, 115.0], [264.917114, 129.0], [274.421204, 126.0], [275.129608, 138.0], [338.560791, 121.0], [380.397186, 147.0], [393.032806, 131.0], [501.174194, 439.0], [541.709229, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 378.2036 Da; putative annotation: N/A; putative formula: C25H32O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:11549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332382", "EXTRACTSCAN": "10843", "SCANS": "10843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2l-7902000000-5f6a47a707cdbba4b701"}, "peaks": [[52.877102, 86.0], [54.8964, 87.0], [57.572601, 96.0], [58.283699, 96.0], [59.013199, 455.0], [60.6908, 93.0], [61.261101, 91.0], [61.346401, 100.0], [64.614998, 86.0], [66.629501, 94.0], [69.738197, 103.0], [70.288597, 95.0], [71.013298, 538.0], [71.467102, 84.0], [75.7145, 92.0], [77.938698, 97.0], [83.045601, 96.0], [85.028999, 160.0], [89.024002, 999.0], [91.9132, 243.0], [95.331001, 104.0], [97.375099, 103.0], [101.024101, 616.0], [112.985603, 458.0], [113.024399, 610.0], [119.035004, 356.0], [122.486397, 103.0], [125.024597, 196.0], [131.034897, 508.0], [141.878998, 106.0], [149.045502, 309.0], [157.013901, 174.0], [158.978195, 132.0], [161.0457, 319.0], [169.014297, 449.0], [170.087708, 106.0], [178.949799, 98.0], [179.055801, 258.0], [181.013901, 100.0], [201.388397, 119.0], [210.148193, 115.0], [300.99881, 542.0], [309.112915, 124.0], [333.469788, 115.0], [382.742493, 108.0], [383.007385, 114.0], [391.029602, 591.0], [467.037994, 163.0], [469.288513, 117.0], [489.216705, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 68.026 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:10214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332383", "EXTRACTSCAN": "10844", "SCANS": "10844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7974000000-9248a63a22e41d657514"}, "peaks": [[51.740002, 79.0], [55.645199, 97.0], [56.098999, 83.0], [57.265701, 86.0], [59.0131, 108.0], [63.776901, 104.0], [64.1092, 111.0], [71.144203, 101.0], [71.202499, 86.0], [74.3172, 94.0], [77.1511, 92.0], [83.049797, 541.0], [85.029297, 201.0], [109.029198, 256.0], [109.119904, 109.0], [117.722, 89.0], [121.029503, 579.0], [124.262497, 95.0], [125.0243, 297.0], [134.809998, 123.0], [140.862701, 92.0], [147.045197, 151.0], [168.863098, 104.0], [169.014404, 152.0], [179.071503, 166.0], [202.136505, 116.0], [202.407593, 105.0], [205.086807, 999.0], [206.090103, 143.0], [258.991394, 120.0], [273.519897, 128.0], [291.741211, 128.0], [300.998901, 146.0], [327.123291, 692.0], [328.128296, 263.0], [389.726105, 105.0], [449.494995, 116.0], [464.385895, 111.0], [514.595398, 128.0], [523.478027, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 600.1904 Da; putative annotation: N/A; putative formula: C29H28N8O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332384", "EXTRACTSCAN": "10845", "SCANS": "10845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ej-6914000100-91b6713e295d99246e36"}, "peaks": [[59.012699, 375.0], [71.012802, 688.0], [73.028397, 310.0], [76.403099, 233.0], [80.378899, 236.0], [85.028397, 311.0], [89.023201, 844.0], [100.702904, 237.0], [101.023399, 644.0], [113.0233, 999.0], [128.034195, 690.0], [131.033798, 758.0], [149.044495, 325.0], [149.972397, 283.0], [251.670898, 235.0], [263.075989, 404.0], [306.177887, 247.0], [306.213409, 420.0], [321.867889, 256.0], [371.704712, 248.0], [377.110107, 334.0], [395.118195, 518.0], [527.162781, 351.0], [749.237427, 672.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 175.0631 Da; putative annotation: N/A; putative formula: C10H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:6056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332385", "EXTRACTSCAN": "10846", "SCANS": "10846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1940000000-cc0b9a1bbde3706095b7"}, "peaks": [[59.012798, 95.0], [66.033798, 43.0], [71.012901, 12.0], [74.023697, 78.0], [82.028801, 101.0], [88.039398, 18.0], [89.023399, 22.0], [96.044197, 24.0], [110.023697, 999.0], [110.030403, 19.0], [111.019096, 75.0], [113.022903, 10.0], [114.054901, 45.0], [116.070801, 26.0], [120.044403, 28.0], [121.884598, 10.0], [122.023697, 44.0], [124.039398, 11.0], [129.102295, 30.0], [130.086395, 95.0], [134.155197, 11.0], [136.039398, 17.0], [138.055099, 13.0], [140.0345, 151.0], [144.0439, 13.0], [152.034805, 13.0], [153.029495, 91.0], [157.133698, 15.0], [164.034698, 51.0], [167.081696, 20.0], [168.066406, 12.0], [172.075699, 19.0], [173.092407, 19.0], [181.050201, 12.0], [182.044907, 54.0], [188.236893, 10.0], [200.055298, 16.0], [201.124207, 28.0], [213.124207, 94.0], [225.112701, 26.0], [241.097198, 123.0], [241.119507, 11.0], [241.156906, 46.0], [242.066803, 138.0], [281.353699, 11.0], [285.087189, 196.0], [285.144989, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 572.1762 Da; putative annotation: N/A; putative formula: C26H38O8P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:6819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332386", "EXTRACTSCAN": "10847", "SCANS": "10847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g59-6941000000-c3bc1050c977b580a744"}, "peaks": [[59.012901, 316.0], [71.012703, 808.0], [73.028503, 353.0], [81.432503, 89.0], [85.028503, 269.0], [87.008003, 120.0], [89.023499, 397.0], [101.023499, 739.0], [108.680801, 83.0], [113.023399, 503.0], [128.033997, 182.0], [131.033798, 932.0], [149.044998, 205.0], [175.039703, 230.0], [193.050507, 494.0], [203.055801, 307.0], [221.470901, 182.0], [235.059799, 153.0], [265.071899, 999.0], [268.717102, 91.0], [273.421295, 103.0], [325.093811, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 56.9078 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_Q:scan:1379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332387", "EXTRACTSCAN": "10848", "SCANS": "10848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qd-1790000000-6d775a1103a87ed67e27"}, "peaks": [[53.926498, 18.0], [63.962101, 135.0], [64.969803, 130.0], [67.631401, 17.0], [68.995201, 80.0], [70.464996, 19.0], [83.917503, 17.0], [92.995598, 19.0], [107.522499, 18.0], [107.739098, 19.0], [112.985603, 222.0], [121.927101, 17.0], [127.403198, 16.0], [130.992706, 26.0], [139.994095, 136.0], [141.001602, 599.0], [154.992401, 30.0], [155.9879, 21.0], [158.873795, 18.0], [164.074799, 173.0], [182.9879, 24.0], [192.989395, 88.0], [194.988205, 19.0], [198.059601, 537.0], [203.313599, 17.0], [204.989105, 20.0], [205.008896, 19.0], [212.996704, 24.0], [214.9935, 29.0], [216.989304, 357.0], [217.007904, 29.0], [232.984497, 40.0], [236.995895, 252.0], [240.106796, 124.0], [240.990799, 23.0], [250.171005, 19.0], [252.988998, 23.0], [254.986801, 105.0], [255.988007, 23.0], [257.002197, 29.0], [260.977203, 30.0], [280.983093, 36.0], [284.096191, 999.0], [284.128204, 33.0], [292.983398, 21.0], [295.719299, 20.0], [300.992188, 85.0], [320.979095, 28.0], [340.986786, 34.0], [341.181885, 31.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 210.1621 Da; putative annotation: N/A; putative formula: C13H22O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_G5:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332388", "EXTRACTSCAN": "10849", "SCANS": "10849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9600000000-6bb2ccb672bf5e8ecd4c"}, "peaks": [[51.963299, 10.0], [53.0658, 10.0], [55.0182, 53.0], [57.033798, 48.0], [59.013199, 520.0], [69.034103, 15.0], [71.013397, 968.0], [73.028999, 365.0], [75.0084, 21.0], [77.914398, 11.0], [79.811897, 15.0], [83.013496, 142.0], [85.029198, 463.0], [87.008499, 44.0], [87.045097, 19.0], [87.629097, 14.0], [89.0187, 21.0], [89.0242, 325.0], [91.918503, 18.0], [95.013496, 73.0], [96.504303, 15.0], [97.029297, 39.0], [99.008698, 159.0], [99.045097, 16.0], [101.024399, 999.0], [111.009598, 14.0], [113.024498, 508.0], [115.040398, 28.0], [115.376602, 14.0], [119.035202, 79.0], [123.046799, 14.0], [125.0242, 34.0], [125.061096, 23.0], [129.019302, 29.0], [131.034698, 23.0], [135.994003, 14.0], [143.034607, 34.0], [149.046402, 13.0], [159.029907, 113.0], [161.045807, 428.0], [171.103699, 15.0], [184.348999, 12.0], [209.154907, 92.0], [245.366501, 14.0], [327.117401, 14.0], [327.216187, 19.0], [371.207306, 288.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332389", "EXTRACTSCAN": "10850", "SCANS": "10850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9620000000-bed276fc7f43c8ccced3"}, "peaks": [[55.0187, 27.0], [57.034302, 28.0], [58.005699, 19.0], [59.013599, 509.0], [71.013802, 380.0], [72.993103, 20.0], [73.029404, 253.0], [75.008698, 22.0], [83.013802, 104.0], [85.029404, 297.0], [87.008598, 84.0], [89.0243, 131.0], [95.014, 27.0], [99.008698, 91.0], [101.024399, 999.0], [111.008904, 30.0], [113.024399, 247.0], [129.019104, 21.0], [131.034897, 138.0], [143.035004, 18.0], [159.029205, 25.0], [161.045502, 44.0], [221.066605, 528.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.0456 Da; putative annotation: N/A; putative formula: C19H14N8OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332390", "EXTRACTSCAN": "10851", "SCANS": "10851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btc-9400020000-5b73c79e1f5e549ddbf3"}, "peaks": [[59.013901, 999.0], [70.643303, 124.0], [71.013702, 491.0], [75.399803, 155.0], [85.029404, 171.0], [89.024597, 163.0], [113.0243, 308.0], [141.0168, 364.0], [157.861404, 150.0], [161.0466, 306.0], [341.0625, 178.0], [503.087891, 318.0], [525.069885, 198.0], [528.532471, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 388.1524 Da; putative annotation: N/A; putative formula: C21H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S1p:scan:3410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332391", "EXTRACTSCAN": "10852", "SCANS": "10852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4309000000-86263742c582190f54fb"}, "peaks": [[59.012299, 218.0], [71.012299, 161.0], [85.028198, 22.0], [89.022903, 418.0], [101.023003, 35.0], [113.023003, 66.0], [119.033699, 27.0], [131.033707, 176.0], [149.044403, 436.0], [283.098511, 10.0], [298.121307, 29.0], [310.119293, 11.0], [311.092896, 189.0], [311.127594, 12.0], [325.108093, 35.0], [326.115997, 331.0], [327.120087, 31.0], [340.935089, 12.0], [341.139404, 999.0], [342.142303, 91.0], [491.190491, 54.0], [537.121582, 11.0], [537.196289, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 96.0574 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_39LM_BESC-360-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run132:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332392", "EXTRACTSCAN": "10853", "SCANS": "10853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hp9-9720000000-a49af263f2f843243b68"}, "peaks": [[50.3162, 21.0], [50.344299, 20.0], [51.534901, 18.0], [53.959801, 19.0], [58.005402, 26.0], [59.013199, 372.0], [71.013397, 687.0], [72.992798, 48.0], [73.028999, 110.0], [79.957001, 133.0], [83.013496, 40.0], [85.029297, 118.0], [87.008598, 56.0], [89.0243, 999.0], [95.013901, 52.0], [97.258797, 23.0], [99.008598, 43.0], [101.024498, 779.0], [105.603699, 24.0], [113.024597, 490.0], [119.035004, 558.0], [131.0354, 38.0], [143.035095, 78.0], [159.029602, 46.0], [161.045593, 298.0], [179.056503, 104.0], [221.6203, 21.0], [226.886703, 24.0], [275.065887, 26.0], [275.089905, 52.0], [275.114197, 134.0], [275.169006, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 370.1057 Da; putative annotation: N/A; putative formula: C23H19N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:8949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332393", "EXTRACTSCAN": "10854", "SCANS": "10854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9723100000-28927568032ecdffc0c0"}, "peaks": [[55.722401, 98.0], [55.828701, 84.0], [59.0131, 488.0], [66.606598, 92.0], [71.013199, 373.0], [76.441704, 110.0], [77.907799, 91.0], [89.024002, 999.0], [89.583801, 101.0], [97.720901, 102.0], [97.942398, 118.0], [101.024002, 141.0], [109.029503, 125.0], [113.024399, 140.0], [119.034897, 234.0], [121.029404, 123.0], [128.509995, 100.0], [135.044998, 535.0], [152.487106, 104.0], [153.514801, 102.0], [177.055695, 192.0], [179.055893, 170.0], [189.055496, 219.0], [196.026703, 114.0], [203.071503, 884.0], [307.74881, 110.0], [325.10849, 393.0], [369.097687, 411.0], [400.352905, 122.0], [438.252594, 114.0], [494.137909, 122.0], [519.151611, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 284.2357 Da; putative annotation: N/A; putative formula: C17H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332394", "EXTRACTSCAN": "10855", "SCANS": "10855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6694000000-da7166002d2a35313032"}, "peaks": [[71.014099, 260.0], [72.993202, 20.0], [83.014297, 25.0], [85.029999, 45.0], [87.009399, 74.0], [89.025101, 337.0], [95.014801, 26.0], [99.009697, 18.0], [101.025398, 214.0], [113.025803, 196.0], [119.035896, 134.0], [125.0252, 13.0], [131.035004, 25.0], [143.034805, 63.0], [149.044601, 16.0], [161.044907, 58.0], [179.054398, 99.0], [255.2332, 999.0], [269.248596, 74.0], [293.212494, 21.0], [297.243988, 31.0], [323.098602, 178.0], [341.109192, 322.0], [579.339417, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 90.0318 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_16_T10_NEG:scan:2535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332395", "EXTRACTSCAN": "10856", "SCANS": "10856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1900000000-1c61d91cdb5cec78e6e6"}, "peaks": [[66.0345, 22.0], [88.039703, 29.0], [88.040497, 32.0], [88.041199, 26.0], [92.047997, 24.0], [92.048897, 75.0], [92.049698, 129.0], [92.050598, 170.0], [92.051399, 133.0], [92.0522, 77.0], [92.053101, 24.0], [94.028198, 41.0], [94.029099, 69.0], [94.029999, 77.0], [94.0308, 52.0], [94.0317, 27.0], [108.045197, 28.0], [108.046303, 27.0], [119.0494, 25.0], [119.050598, 26.0], [120.039803, 26.0], [120.0411, 88.0], [120.042297, 316.0], [120.043602, 647.0], [120.0448, 999.0], [120.046097, 990.0], [120.047302, 635.0], [120.048599, 304.0], [120.049797, 85.0], [120.051102, 24.0], [134.060394, 24.0], [134.061798, 24.0], [147.030594, 44.0], [147.032303, 59.0], [147.033997, 47.0], [147.035706, 26.0], [160.038895, 28.0], [160.040802, 30.0], [160.042801, 24.0], [162.048706, 42.0], [162.050705, 167.0], [162.052597, 402.0], [162.054596, 657.0], [162.056503, 737.0], [162.058502, 510.0], [162.060501, 271.0], [162.062393, 81.0], [162.064407, 24.0], [252.083694, 21.0], [252.087494, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:10142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332396", "EXTRACTSCAN": "10857", "SCANS": "10857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-5953100000-52500849b4ab2943e61c"}, "peaks": [[50.097, 153.0], [53.444801, 160.0], [56.498901, 164.0], [57.025398, 176.0], [61.541302, 163.0], [75.4701, 182.0], [77.415398, 188.0], [83.049698, 871.0], [84.607903, 178.0], [103.047997, 191.0], [104.6828, 231.0], [109.029404, 679.0], [109.528397, 211.0], [111.963699, 193.0], [114.736298, 192.0], [116.378601, 169.0], [121.029602, 907.0], [127.949501, 199.0], [147.045303, 216.0], [173.060699, 247.0], [195.203506, 191.0], [205.086807, 999.0], [234.199203, 214.0], [239.362396, 181.0], [262.126587, 219.0], [265.850403, 222.0], [295.688385, 199.0], [300.99939, 380.0], [327.124298, 303.0], [353.614288, 207.0], [353.706207, 220.0], [359.150391, 256.0], [382.090607, 233.0], [403.139496, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 152.0472 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_25RZM_BESC-307-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run554:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332397", "EXTRACTSCAN": "10858", "SCANS": "10858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2920000000-fa9f978011118dc95675"}, "peaks": [[59.013699, 140.0], [71.013802, 56.0], [72.461197, 13.0], [74.519203, 12.0], [85.029503, 16.0], [89.0243, 266.0], [98.139099, 13.0], [101.024399, 77.0], [104.6987, 13.0], [113.024498, 107.0], [119.035004, 184.0], [121.029404, 16.0], [123.040398, 16.0], [123.045197, 315.0], [131.034897, 22.0], [132.046402, 14.0], [143.035095, 42.0], [149.045395, 16.0], [161.045502, 113.0], [173.498505, 32.0], [179.056198, 999.0], [202.044098, 36.0], [202.078796, 430.0], [202.101105, 39.0], [202.107193, 25.0], [224.676407, 11.0], [225.0616, 26.0], [285.098114, 71.0], [331.103302, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 218.9488 Da; putative annotation: N/A; putative formula: C6H5NO2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332398", "EXTRACTSCAN": "10859", "SCANS": "10859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0490000000-3b0a3933c9c0696aee8f"}, "peaks": [[78.957901, 63.0], [96.969398, 47.0], [138.983505, 252.0], [167.953506, 231.0], [195.948502, 183.0], [210.995697, 172.0], [211.005905, 69.0], [218.038803, 211.0], [229.012894, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 208.0547 Da; putative annotation: N/A; putative formula: N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2li_neg:scan:12494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332399", "EXTRACTSCAN": "10860", "SCANS": "10860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-6839020000-a7973ab9773d89513d98"}, "peaks": [[52.778, 68.0], [58.013901, 74.0], [71.012802, 315.0], [89.023499, 574.0], [92.2201, 352.0], [101.023499, 253.0], [113.023003, 177.0], [119.033897, 379.0], [124.674896, 93.0], [143.033905, 172.0], [147.515701, 87.0], [161.044601, 106.0], [172.404999, 108.0], [179.054596, 307.0], [179.212204, 85.0], [221.065002, 292.0], [249.059799, 369.0], [323.095398, 716.0], [341.105804, 999.0], [374.584808, 93.0], [425.037811, 99.0], [503.159912, 254.0], [531.605713, 90.0], [545.958984, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 155.9576 Da; putative annotation: N/A; putative formula: C2H8P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_B:scan:3581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332400", "EXTRACTSCAN": "10861", "SCANS": "10861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9145100000-212d03f5f2d322c5910f"}, "peaks": [[59.012299, 11.0], [72.561699, 18.0], [78.957603, 999.0], [96.968201, 328.0], [119.0159, 37.0], [138.978699, 32.0], [156.935593, 112.0], [216.902603, 40.0], [234.913498, 117.0], [241.0121, 165.0], [258.914093, 10.0], [259.022705, 268.0], [282.969086, 20.0], [300.977997, 107.0], [318.989594, 218.0], [329.439087, 10.0], [342.933807, 86.0], [360.946198, 101.0], [370.868805, 18.0], [378.856293, 52.0], [378.955597, 142.0], [396.244995, 15.0], [396.865906, 64.0], [396.96579, 67.0], [414.822205, 48.0], [415.287201, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 34.8995 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:7302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332401", "EXTRACTSCAN": "10862", "SCANS": "10862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hka-3779000000-a315d7e41c66ce3ae38e"}, "peaks": [[50.427299, 103.0], [51.7229, 110.0], [55.323502, 98.0], [60.029598, 102.0], [60.3946, 105.0], [65.103699, 99.0], [77.649597, 137.0], [84.071198, 115.0], [87.563599, 113.0], [94.590797, 104.0], [96.109596, 143.0], [101.949699, 123.0], [107.507103, 115.0], [109.766296, 123.0], [119.242203, 134.0], [119.378799, 121.0], [133.134903, 134.0], [155.697495, 121.0], [165.055695, 782.0], [174.956299, 199.0], [179.054504, 132.0], [179.070908, 284.0], [187.003693, 148.0], [187.097504, 198.0], [187.807205, 119.0], [189.018799, 118.0], [194.3293, 124.0], [201.019104, 169.0], [206.680099, 132.0], [213.633606, 141.0], [216.007004, 150.0], [217.014206, 197.0], [234.016296, 152.0], [244.001404, 474.0], [248.032196, 199.0], [254.051895, 127.0], [259.900909, 126.0], [261.004211, 703.0], [262.007507, 187.0], [274.952911, 133.0], [277.034607, 146.0], [303.014587, 668.0], [304.019897, 186.0], [313.028992, 199.0], [320.017395, 134.0], [333.125885, 158.0], [335.040802, 239.0], [345.134705, 741.0], [379.030792, 999.0], [380.0336, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 145.0184 Da; putative annotation: N/A; putative formula: C7H4N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332402", "EXTRACTSCAN": "10863", "SCANS": "10863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7912000000-6ed6a045feef37dd4ee5"}, "peaks": [[58.028801, 105.0], [59.012798, 573.0], [71.012901, 407.0], [72.992104, 240.0], [73.028503, 148.0], [75.007797, 187.0], [78.958, 118.0], [80.964104, 160.0], [83.012802, 117.0], [85.028503, 323.0], [86.023804, 108.0], [87.007797, 438.0], [89.023399, 219.0], [96.959297, 205.0], [98.023804, 134.0], [99.007896, 203.0], [100.039398, 999.0], [101.023499, 434.0], [103.002701, 121.0], [103.919403, 187.0], [110.023903, 139.0], [110.060097, 138.0], [111.007797, 135.0], [112.039497, 344.0], [113.023499, 406.0], [119.034103, 237.0], [124.039497, 199.0], [126.055099, 139.0], [127.0392, 151.0], [128.034302, 127.0], [138.055099, 139.0], [142.050003, 107.0], [143.033997, 114.0], [154.050293, 139.0], [173.096497, 112.0], [174.091904, 109.0], [174.955505, 237.0], [202.072006, 255.0], [233.092896, 104.0], [233.129593, 173.0], [234.113602, 118.0], [259.108795, 123.0], [277.11911, 153.0], [320.127106, 108.0], [321.111786, 240.0], [364.071106, 116.0], [364.1091, 176.0], [364.118011, 184.0], [365.097809, 546.0], [365.1362, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 314.1216 Da; putative annotation: N/A; putative formula: C16H20N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332403", "EXTRACTSCAN": "10864", "SCANS": "10864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1915000000-e80b4efd2b32a5226e17"}, "peaks": [[86.676498, 31.0], [89.023598, 234.0], [94.957901, 31.0], [101.023499, 186.0], [113.023499, 125.0], [119.034203, 116.0], [139.863998, 29.0], [143.034195, 44.0], [145.060593, 26.0], [151.060196, 162.0], [161.044403, 175.0], [173.527496, 54.0], [173.545502, 625.0], [179.055099, 243.0], [207.051102, 50.0], [212.494904, 35.0], [221.065506, 100.0], [225.064606, 29.0], [225.104202, 28.0], [235.007996, 29.0], [313.113495, 999.0], [341.107788, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 96.0575 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_H7:scan:109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332404", "EXTRACTSCAN": "10865", "SCANS": "10865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9620000000-98959040e83e3314e015"}, "peaks": [[53.0849, 125.0], [53.207298, 138.0], [54.8633, 143.0], [59.013199, 999.0], [70.3731, 145.0], [71.013199, 202.0], [72.360397, 177.0], [73.028999, 255.0], [73.142899, 152.0], [75.008003, 166.0], [78.958702, 262.0], [79.310898, 155.0], [85.029297, 319.0], [85.739799, 169.0], [87.044701, 182.0], [96.969597, 201.0], [101.0242, 176.0], [102.417503, 177.0], [113.024399, 213.0], [113.0606, 216.0], [125.060898, 321.0], [125.920303, 173.0], [133.423599, 175.0], [150.408203, 183.0], [153.091904, 191.0], [165.055695, 327.0], [175.0979, 232.0], [189.113602, 284.0], [253.407898, 218.0], [259.119812, 590.0], [259.154205, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 284.1987 Da; putative annotation: N/A; putative formula: C16H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332405", "EXTRACTSCAN": "10866", "SCANS": "10866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7930800000-ec8ea04e27780aa925eb"}, "peaks": [[51.026798, 53.0], [56.615002, 13.0], [57.034199, 15.0], [59.013401, 61.0], [71.013802, 94.0], [72.992798, 43.0], [74.379799, 13.0], [75.008598, 155.0], [85.029404, 181.0], [87.008499, 69.0], [89.0242, 26.0], [89.428398, 15.0], [92.059402, 15.0], [92.064796, 31.0], [95.013901, 36.0], [99.008598, 62.0], [103.003899, 35.0], [106.856003, 17.0], [111.009102, 20.0], [112.015999, 17.0], [113.024399, 492.0], [116.6287, 13.0], [117.019096, 27.0], [129.019302, 32.0], [129.0923, 24.0], [131.035004, 24.0], [139.003601, 16.0], [153.091904, 17.0], [155.070801, 20.0], [157.014206, 97.0], [173.081497, 58.0], [175.024796, 125.0], [193.035294, 60.0], [247.172897, 18.0], [254.775894, 15.0], [255.234207, 64.0], [265.180695, 57.0], [283.191406, 299.0], [283.221313, 23.0], [341.915588, 16.0], [391.225494, 23.0], [397.221313, 29.0], [399.202393, 18.0], [441.2117, 42.0], [459.223694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 574.2408 Da; putative annotation: N/A; putative formula: C22H42N2O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332406", "EXTRACTSCAN": "10867", "SCANS": "10867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1900000000-c2ce0031080ba20b5134"}, "peaks": [[59.013599, 70.0], [62.531898, 20.0], [69.904297, 20.0], [71.013496, 64.0], [71.590897, 22.0], [72.342796, 25.0], [72.992897, 56.0], [75.0084, 29.0], [85.029297, 179.0], [89.0243, 40.0], [95.013496, 41.0], [97.619102, 19.0], [97.956703, 20.0], [99.008499, 63.0], [101.0242, 28.0], [103.0037, 95.0], [113.0243, 999.0], [123.851097, 24.0], [129.018997, 34.0], [131.035004, 44.0], [140.950104, 26.0], [152.677094, 25.0], [157.014496, 34.0], [158.037399, 82.0], [162.598206, 22.0], [167.107498, 375.0], [169.066498, 27.0], [173.060196, 41.0], [175.024506, 427.0], [175.076797, 37.0], [185.097397, 67.0], [193.035202, 830.0], [203.867294, 25.0], [229.087402, 82.0], [294.998688, 25.0], [343.140411, 120.0], [405.118011, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 452.2422 Da; putative annotation: N/A; putative formula: C25H32N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332407", "EXTRACTSCAN": "10868", "SCANS": "10868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9700110000-754c48c4d07e2204782e"}, "peaks": [[50.785999, 56.0], [54.914299, 44.0], [59.012901, 999.0], [60.016399, 47.0], [60.5261, 40.0], [61.0173, 66.0], [71.012901, 641.0], [71.5271, 45.0], [72.016403, 84.0], [73.028503, 266.0], [76.812202, 43.0], [77.690903, 47.0], [83.012901, 78.0], [84.774101, 45.0], [85.028603, 280.0], [87.843002, 44.0], [89.023499, 479.0], [95.012802, 64.0], [99.007896, 99.0], [101.023499, 824.0], [102.026802, 71.0], [103.027901, 59.0], [103.0392, 94.0], [108.210197, 49.0], [109.556503, 46.0], [113.023697, 307.0], [114.026703, 72.0], [119.034203, 194.0], [122.591499, 53.0], [129.238602, 51.0], [131.034195, 71.0], [139.010406, 42.0], [143.034393, 125.0], [159.028702, 53.0], [161.0448, 419.0], [162.048401, 179.0], [163.060394, 93.0], [190.074997, 46.0], [205.071793, 64.0], [217.579407, 87.0], [281.768311, 48.0], [303.504211, 80.0], [405.007385, 60.0], [439.233307, 182.0], [485.303711, 167.0], [585.292419, 640.0], [631.361511, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 656.2955 Da; putative annotation: N/A; putative formula: C35H48N2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1109.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332408", "EXTRACTSCAN": "10869", "SCANS": "10869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-3291404000-d72a343c6e7cd4821b30"}, "peaks": [[71.012497, 52.0], [72.185997, 25.0], [72.991699, 41.0], [75.007301, 36.0], [78.928497, 29.0], [85.028099, 131.0], [87.007599, 37.0], [95.012497, 58.0], [97.064499, 103.0], [99.007103, 62.0], [113.023102, 206.0], [155.070206, 65.0], [159.043701, 57.0], [175.0242, 100.0], [201.042297, 38.0], [203.057693, 32.0], [211.553299, 32.0], [229.037399, 57.0], [230.046005, 108.0], [268.098907, 53.0], [276.07959, 53.0], [277.086914, 999.0], [278.090393, 53.0], [284.091309, 36.0], [332.00769, 35.0], [341.298401, 32.0], [349.556702, 34.0], [360.151215, 35.0], [396.4487, 39.0], [442.18811, 108.0], [453.118805, 543.0], [545.252625, 104.0], [612.281677, 162.0], [655.285828, 510.0], [705.599792, 36.0], [837.185486, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 682.4659 Da; putative annotation: N/A; putative formula: C38H66O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332409", "EXTRACTSCAN": "10870", "SCANS": "10870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3910002000-d52b44f0d7f5dd8b5534"}, "peaks": [[77.382004, 28.0], [82.321198, 28.0], [87.007599, 83.0], [89.2323, 26.0], [93.033096, 596.0], [99.043999, 45.0], [126.433098, 29.0], [135.043793, 606.0], [137.023102, 999.0], [179.033997, 535.0], [207.0289, 236.0], [251.834595, 35.0], [397.262299, 37.0], [664.48053, 39.0], [681.458374, 535.0], [681.571228, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 360.2872 Da; putative annotation: N/A; putative formula: C20H40O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332410", "EXTRACTSCAN": "10871", "SCANS": "10871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-7fd32c62ca7b4a09af2d"}, "peaks": [[82.9524, 44.0], [84.757797, 27.0], [87.007301, 86.0], [90.717598, 33.0], [93.033096, 517.0], [96.9496, 26.0], [114.995598, 63.0], [135.0439, 573.0], [137.022995, 999.0], [155.070099, 91.0], [157.006699, 62.0], [163.038696, 28.0], [179.033905, 657.0], [200.996506, 45.0], [207.029297, 246.0], [220.764999, 27.0], [356.105988, 34.0], [515.572021, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 202.1186 Da; putative annotation: N/A; putative formula: C14H18O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332411", "EXTRACTSCAN": "10872", "SCANS": "10872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0910300000-3edc48cf433bbc9a7c70"}, "peaks": [[93.032898, 25.0], [94.768501, 14.0], [98.023102, 21.0], [99.620003, 13.0], [106.041603, 14.0], [107.049004, 113.0], [112.026299, 25.0], [121.028, 25.0], [127.049599, 67.0], [133.028, 46.0], [139.100998, 14.0], [139.111206, 32.0], [140.021606, 308.0], [142.552795, 12.0], [155.045197, 999.0], [155.106293, 25.0], [156.048599, 25.0], [157.122101, 29.0], [161.034393, 59.0], [169.039795, 27.0], [171.100601, 22.0], [192.065903, 52.0], [201.1129, 181.0], [214.037704, 13.0], [245.093307, 63.0], [263.106598, 21.0], [275.116302, 27.0], [286.852997, 17.0], [301.094299, 15.0], [329.089111, 41.0], [437.146912, 690.0], [438.151093, 50.0], [439.152313, 24.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 306.1446 Da; putative annotation: N/A; putative formula: C21H22S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332412", "EXTRACTSCAN": "10873", "SCANS": "10873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2910400000-3cedec2a094233001cdd"}, "peaks": [[58.113499, 36.0], [58.630299, 38.0], [71.013298, 132.0], [74.331802, 40.0], [74.9814, 38.0], [75.0084, 44.0], [85.029404, 99.0], [95.013802, 138.0], [98.955704, 55.0], [99.967697, 41.0], [108.0215, 178.0], [109.029297, 309.0], [111.045097, 95.0], [121.029404, 71.0], [123.009499, 74.0], [123.045502, 70.0], [130.775894, 43.0], [135.008698, 96.0], [137.024307, 59.0], [145.029205, 104.0], [149.024597, 59.0], [153.019501, 552.0], [161.024094, 80.0], [166.026596, 111.0], [177.019302, 45.0], [181.0504, 76.0], [191.056198, 137.0], [197.021805, 175.0], [210.137604, 55.0], [213.212296, 43.0], [213.295898, 46.0], [240.975098, 45.0], [275.216003, 46.0], [297.061798, 179.0], [435.118805, 51.0], [459.059387, 88.0], [459.112915, 109.0], [459.165405, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 306.1101 Da; putative annotation: N/A; putative formula: C16H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332413", "EXTRACTSCAN": "10874", "SCANS": "10874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-7900000000-46d04f5cf7e8092d9ce2"}, "peaks": [[53.422001, 23.0], [53.773701, 24.0], [57.352299, 27.0], [59.012402, 932.0], [62.8573, 26.0], [71.012398, 621.0], [71.015999, 62.0], [72.991798, 37.0], [73.028, 256.0], [81.033096, 57.0], [83.012497, 77.0], [85.028099, 148.0], [87.007401, 44.0], [89.023003, 433.0], [90.150597, 32.0], [97.028, 98.0], [99.007599, 42.0], [101.023003, 999.0], [103.038696, 456.0], [113.023201, 73.0], [115.038696, 50.0], [115.564598, 28.0], [119.033302, 220.0], [125.023201, 530.0], [127.038597, 55.0], [129.414795, 33.0], [133.064606, 70.0], [133.261993, 31.0], [143.033905, 111.0], [145.049698, 95.0], [153.428894, 34.0], [156.897095, 30.0], [161.044296, 90.0], [163.059998, 442.0], [198.252197, 34.0], [205.071701, 48.0], [209.459793, 34.0], [222.451599, 32.0], [247.082703, 151.0], [268.972412, 32.0], [307.103912, 238.0], [441.1745, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 25.9791 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2110392_NEG:scan:3080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332414", "EXTRACTSCAN": "10875", "SCANS": "10875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0900000000-dac47a1d0996f6903b85"}, "peaks": [[56.574001, 14.0], [61.9879, 124.0], [69.748596, 12.0], [70.2892, 13.0], [72.238899, 13.0], [81.346497, 14.0], [90.545799, 13.0], [90.933502, 42.0], [105.013702, 48.0], [106.042297, 75.0], [107.050201, 47.0], [108.0215, 17.0], [117.180199, 16.0], [118.782898, 13.0], [123.045097, 45.0], [133.053497, 45.0], [134.248901, 14.0], [148.076797, 999.0], [149.003601, 164.0], [150.032394, 65.0], [163.951294, 27.0], [165.817795, 12.0], [171.386398, 13.0], [183.668701, 19.0], [192.029602, 34.0], [192.066605, 801.0], [192.111404, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isopropyl 3-hydroxybenzoate (delta mass: 95.9343 Da; putative annotation: N/A; putative formula: O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_75NEG:scan:5123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332415", "EXTRACTSCAN": "10876", "SCANS": "10876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1970000000-d08c2f7a787bef9bdbbf"}, "peaks": [[53.811401, 38.0], [56.128201, 36.0], [61.819, 35.0], [84.756401, 41.0], [92.0271, 104.0], [93.035004, 68.0], [100.704597, 45.0], [109.4133, 36.0], [113.170898, 40.0], [123.999496, 111.0], [124.714699, 35.0], [125.007301, 68.0], [133.033905, 44.0], [133.502197, 37.0], [136.017105, 55.0], [136.262802, 37.0], [137.024994, 175.0], [139.113907, 81.0], [153.443207, 35.0], [156.325897, 35.0], [163.240204, 54.0], [168.997696, 64.0], [178.064606, 87.0], [179.072693, 574.0], [194.919495, 57.0], [201.114807, 92.0], [201.980301, 49.0], [202.129196, 39.0], [211.044601, 123.0], [232.960297, 82.0], [275.007599, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 414.1906 Da; putative annotation: N/A; putative formula: C22H38O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096855_n:scan:865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332416", "EXTRACTSCAN": "10877", "SCANS": "10877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-7910000000-1edb384f217753f2848d"}, "peaks": [[50.614101, 107.0], [54.285801, 90.0], [57.169601, 85.0], [59.012402, 702.0], [64.594597, 102.0], [71.012497, 629.0], [73.027901, 191.0], [83.012497, 115.0], [85.028099, 130.0], [87.007401, 127.0], [88.976196, 110.0], [88.986397, 383.0], [89.023003, 865.0], [95.0121, 113.0], [97.028297, 179.0], [101.023102, 999.0], [109.328598, 115.0], [109.467697, 112.0], [113.023102, 815.0], [119.033997, 364.0], [125.0224, 147.0], [131.0336, 133.0], [142.359299, 107.0], [143.033798, 151.0], [153.091705, 136.0], [161.0448, 995.0], [165.054901, 117.0], [179.055496, 400.0], [187.093597, 101.0], [205.123703, 161.0], [221.065598, 556.0], [237.041595, 148.0], [337.106506, 142.0], [527.749573, 138.0], [547.241882, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 332.0333 Da; putative annotation: N/A; putative formula: C9H17O9PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:8802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332417", "EXTRACTSCAN": "10878", "SCANS": "10878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-2619000000-b2f9778c70422eb22acf"}, "peaks": [[57.355, 53.0], [60.028801, 62.0], [62.5672, 54.0], [63.778301, 60.0], [64.988503, 71.0], [83.0495, 154.0], [85.615402, 82.0], [110.8172, 92.0], [112.982002, 85.0], [112.985298, 399.0], [121.029297, 77.0], [125.024101, 78.0], [155.509903, 70.0], [169.014297, 83.0], [183.029999, 71.0], [189.0923, 305.0], [205.087006, 133.0], [227.068893, 141.0], [269.812286, 65.0], [307.941101, 73.0], [311.12851, 384.0], [333.110809, 999.0], [334.11441, 172.0], [392.077209, 72.0], [482.067413, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 362.1938 Da; putative annotation: N/A; putative formula: C17H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332418", "EXTRACTSCAN": "10879", "SCANS": "10879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9400000000-5a1d5ea73faf9010c83e"}, "peaks": [[51.530201, 19.0], [53.874001, 17.0], [59.013901, 999.0], [59.018398, 22.0], [59.756199, 20.0], [61.3559, 21.0], [63.289299, 19.0], [64.247398, 22.0], [68.995796, 59.0], [71.010399, 42.0], [71.013901, 520.0], [73.029602, 181.0], [83.014, 36.0], [85.029503, 62.0], [87.009102, 23.0], [89.018997, 32.0], [89.024498, 710.0], [90.744904, 21.0], [91.459396, 37.0], [99.008797, 152.0], [101.024498, 278.0], [109.029404, 34.0], [113.024597, 102.0], [119.035004, 109.0], [125.024696, 32.0], [131.034897, 182.0], [143.035004, 29.0], [149.045593, 438.0], [161.045502, 38.0], [179.056396, 48.0], [185.118301, 42.0], [189.019608, 35.0], [191.056503, 153.0], [201.892303, 29.0], [227.669205, 28.0], [235.495102, 28.0], [292.345398, 27.0], [465.233185, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-6-Aminopenicillanic acid CollisionEnergy:102040 (delta mass: 44.7669 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.816000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:4230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332419", "EXTRACTSCAN": "10880", "SCANS": "10880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-3970000000-e3f8b1cd4f17386ab8f2"}, "peaks": [[55.281898, 31.0], [58.763599, 31.0], [82.017601, 270.0], [83.946701, 31.0], [87.027802, 166.0], [88.030998, 32.0], [90.367401, 33.0], [97.040901, 37.0], [119.525299, 31.0], [129.936203, 32.0], [131.017899, 312.0], [132.020996, 62.0], [137.072693, 955.0], [138.076004, 243.0], [138.849503, 37.0], [146.889801, 32.0], [165.555206, 29.0], [181.0625, 85.0], [202.150803, 31.0], [214.799103, 30.0], [215.050797, 999.0], [216.054398, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 47.5911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332420", "EXTRACTSCAN": "10881", "SCANS": "10881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-4396000000-26a441ecc4408e73ce3c"}, "peaks": [[59.0103, 21.0], [59.010899, 26.0], [59.012501, 715.0], [61.987099, 19.0], [66.203903, 41.0], [71.012497, 58.0], [73.028198, 20.0], [89.023003, 239.0], [101.022797, 57.0], [113.023003, 65.0], [119.033798, 103.0], [125.096397, 20.0], [131.034195, 27.0], [141.015793, 34.0], [143.033798, 56.0], [152.995193, 16.0], [161.044601, 83.0], [171.1017, 17.0], [179.055405, 317.0], [180.058395, 40.0], [180.990494, 16.0], [279.232086, 357.0], [280.237213, 412.0], [281.247986, 999.0], [283.242706, 49.0], [283.265106, 75.0], [284.246704, 26.0], [284.267212, 408.0], [285.270203, 32.0], [327.232513, 75.0], [328.236786, 53.0], [328.284698, 40.0], [329.248596, 10.0], [341.108185, 940.0], [342.111389, 276.0], [343.112488, 41.0], [388.156403, 107.0], [388.253998, 95.0], [388.298706, 35.0], [389.159302, 26.0], [389.181213, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 12.0001 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42RZM_BESC-360-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run661:scan:1608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332421", "EXTRACTSCAN": "10882", "SCANS": "10882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9400000000-5ff073cda057db3ff45b"}, "peaks": [[51.0308, 87.0], [54.924301, 83.0], [55.018902, 112.0], [57.0345, 132.0], [59.013699, 816.0], [65.725098, 86.0], [66.1884, 85.0], [69.507599, 88.0], [71.013802, 223.0], [73.029404, 999.0], [78.6744, 80.0], [83.013702, 99.0], [84.581001, 75.0], [85.029503, 444.0], [85.746201, 70.0], [87.790604, 67.0], [89.024597, 145.0], [91.141197, 67.0], [95.013901, 108.0], [98.414398, 77.0], [101.024498, 87.0], [104.986603, 104.0], [113.024597, 291.0], [117.034698, 163.0], [130.836502, 80.0], [131.035004, 412.0], [132.542999, 84.0], [132.981201, 129.0], [135.810303, 87.0], [143.889099, 82.0], [161.045502, 376.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Panglimycin E (delta mass: 342.1046 Da; putative annotation: N/A; putative formula: C26H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_RG11_01_8299:scan:329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332422", "EXTRACTSCAN": "10883", "SCANS": "10883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0359000000-56488bb57bd1f6569ad6"}, "peaks": [[121.027802, 14.0], [131.061096, 13.0], [145.026596, 23.0], [149.023499, 107.0], [173.0224, 29.0], [175.043198, 16.0], [175.077301, 137.0], [177.054092, 35.0], [186.030807, 29.0], [191.071198, 135.0], [198.033707, 15.0], [199.038101, 20.0], [225.049805, 13.0], [237.060699, 14.0], [243.071701, 11.0], [249.095596, 23.0], [251.070801, 34.0], [251.110504, 23.0], [253.046204, 41.0], [255.112305, 14.0], [261.055908, 11.0], [262.058685, 20.0], [265.087494, 13.0], [277.085388, 113.0], [278.098907, 34.0], [279.100494, 132.0], [281.080505, 20.0], [290.053406, 11.0], [293.073212, 25.0], [294.091888, 52.0], [295.097412, 347.0], [305.08139, 72.0], [323.091492, 464.0], [339.082703, 13.0], [341.1026, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 474.3372 Da; putative annotation: N/A; putative formula: C23H42N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:3968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332423", "EXTRACTSCAN": "10884", "SCANS": "10884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3600903000-a9d0991f8ac35bc5700d"}, "peaks": [[52.591099, 15.0], [52.5933, 28.0], [59.012402, 34.0], [71.012604, 74.0], [75.007301, 33.0], [75.723396, 15.0], [85.027702, 112.0], [87.007599, 16.0], [92.657501, 26.0], [92.662598, 23.0], [99.007797, 23.0], [103.002197, 34.0], [113.023201, 467.0], [122.8246, 19.0], [175.023804, 192.0], [226.674606, 17.0], [231.058197, 14.0], [473.325806, 999.0], [540.213379, 20.0], [619.341187, 267.0], [649.389404, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 176.0354 Da; putative annotation: N/A; putative formula: C5H9N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G1_5-:scan:4333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332424", "EXTRACTSCAN": "10885", "SCANS": "10885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1709000000-55b3941c76aefae1ac75"}, "peaks": [[53.4011, 38.0], [56.044899, 34.0], [88.040298, 40.0], [88.639397, 32.0], [94.582001, 29.0], [132.030106, 89.0], [151.422806, 33.0], [170.005096, 39.0], [173.8974, 30.0], [175.037292, 55.0], [183.011505, 641.0], [184.020798, 49.0], [246.523193, 33.0], [278.617493, 29.0], [325.183197, 999.0], [326.185791, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 415.2935 Da; putative annotation: N/A; putative formula: C22H41NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089834:MS30_20190912_Patric_08:scan:3489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332425", "EXTRACTSCAN": "10886", "SCANS": "10886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2090000000-6c43d128f5b841a78e43"}, "peaks": [[66.871201, 43.0], [66.8731, 50.0], [78.957802, 149.0], [96.968498, 84.0], [120.968201, 10.0], [241.011505, 999.0], [297.152405, 11.0], [491.485596, 11.0], [494.25119, 18.0], [512.257202, 15.0], [554.273682, 10.0], [674.313416, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 862.3089 Da; putative annotation: N/A; putative formula: C48H38N12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1189.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_RA10_01_3156:scan:203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332426", "EXTRACTSCAN": "10887", "SCANS": "10887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0439060000-62954f531907149fa9c3"}, "peaks": [[109.030403, 53.0], [121.029503, 336.0], [135.043198, 48.0], [136.046906, 13.0], [139.746506, 22.0], [157.753403, 26.0], [179.069901, 27.0], [187.628998, 11.0], [196.074493, 24.0], [203.072296, 76.0], [205.087601, 378.0], [206.100601, 17.0], [224.996201, 18.0], [249.439697, 16.0], [313.093414, 14.0], [325.11911, 32.0], [326.107605, 10.0], [327.124115, 999.0], [328.128601, 168.0], [329.1362, 16.0], [329.309906, 14.0], [505.177887, 130.0], [506.167908, 57.0], [507.190613, 700.0], [508.187408, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 90.0163 Da; putative annotation: N/A; putative formula: C3H8O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:2038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332427", "EXTRACTSCAN": "10888", "SCANS": "10888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-0334970000-c1c5bea3039eb98e5c03"}, "peaks": [[114.056503, 344.0], [127.050903, 189.0], [147.042694, 63.0], [162.836594, 132.0], [164.069, 132.0], [188.070206, 53.0], [241.113297, 80.0], [274.125488, 662.0], [348.126709, 48.0], [389.182312, 992.0], [403.177887, 466.0], [431.203888, 214.0], [435.19751, 54.0], [461.056702, 55.0], [461.17511, 277.0], [461.19809, 388.0], [461.216614, 748.0], [533.246521, 268.0], [551.229309, 999.0], [551.251526, 303.0], [551.281677, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Coumaric acid_CID25_170918 (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087861:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332428", "EXTRACTSCAN": "10889", "SCANS": "10889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0900000000-53c9e3bf5c408fa9cb5f"}, "peaks": [[78.957603, 17.0], [80.963699, 41.0], [118.991898, 49.0], [119.049004, 999.0], [121.100998, 32.0], [135.044098, 25.0], [148.015701, 13.0], [162.982101, 118.0], [163.0392, 520.0], [163.075607, 25.0], [163.111404, 19.0], [206.9729, 29.0], [207.027695, 51.0], [207.067505, 32.0], [207.102493, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 212.0702 Da; putative annotation: N/A; putative formula: C4H8N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-SA3-CC:scan:4758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332429", "EXTRACTSCAN": "10890", "SCANS": "10890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe3-9533300000-466082bef65ad03d44f7"}, "peaks": [[50.895302, 80.0], [59.012199, 135.0], [71.012398, 133.0], [81.083603, 89.0], [85.028099, 999.0], [96.958702, 357.0], [101.023399, 163.0], [110.343102, 88.0], [129.017502, 144.0], [147.030197, 98.0], [165.217697, 121.0], [165.845703, 126.0], [167.035202, 114.0], [191.018799, 280.0], [209.029495, 127.0], [231.695908, 95.0], [241.002502, 361.0], [274.918213, 116.0], [305.077087, 120.0], [323.137909, 563.0], [403.091003, 683.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 646.3742 Da; putative annotation: N/A; putative formula: C36H54O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4a-B-CC:scan:6810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332430", "EXTRACTSCAN": "10891", "SCANS": "10891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2f-8920020000-f673946c32fdfee3403b"}, "peaks": [[59.012199, 220.0], [60.862598, 74.0], [70.452003, 74.0], [71.012199, 264.0], [71.388496, 69.0], [72.991402, 433.0], [77.264702, 91.0], [80.501297, 81.0], [85.027802, 286.0], [89.022797, 255.0], [92.106102, 140.0], [92.112099, 240.0], [101.022903, 135.0], [103.001801, 300.0], [113.023003, 666.0], [124.125999, 86.0], [131.033295, 109.0], [164.905106, 85.0], [174.727203, 99.0], [193.0345, 999.0], [201.242096, 103.0], [208.977097, 103.0], [235.044205, 90.0], [248.070297, 85.0], [259.73111, 84.0], [265.056488, 98.0], [501.322601, 570.0], [629.051575, 113.0], [839.402222, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 57.9578 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:5501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332431", "EXTRACTSCAN": "10892", "SCANS": "10892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8900000000-7b850020cee3bbbf4e73"}, "peaks": [[67.029999, 67.0], [72.008598, 109.0], [72.008904, 138.0], [72.009201, 105.0], [78.9589, 78.0], [78.959297, 67.0], [81.045197, 94.0], [81.045502, 152.0], [81.045898, 176.0], [81.046204, 123.0], [81.0466, 65.0], [92.928299, 65.0], [93.044403, 95.0], [93.0448, 293.0], [93.045197, 614.0], [93.045601, 961.0], [93.046097, 999.0], [93.046501, 655.0], [93.046898, 321.0], [93.047401, 79.0], [96.960098, 70.0], [96.960503, 64.0], [108.056099, 72.0], [108.056602, 112.0], [108.057098, 109.0], [108.057701, 68.0], [109.040703, 72.0], [109.041199, 66.0], [110.071602, 132.0], [110.072098, 210.0], [110.072701, 223.0], [110.073196, 148.0], [110.073799, 74.0], [137.0336, 83.0], [137.034393, 231.0], [137.035095, 391.0], [137.035904, 490.0], [137.036606, 370.0], [137.037399, 212.0], [137.038193, 66.0], [154.060394, 208.0], [154.061295, 380.0], [154.062195, 532.0], [154.063095, 455.0], [154.063995, 275.0], [154.065002, 109.0], [178.909607, 88.0], [178.910706, 132.0], [178.911804, 123.0], [178.912994, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 113.8861 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:10283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332432", "EXTRACTSCAN": "10893", "SCANS": "10893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4923000000-70ecf894cf83ce46386c"}, "peaks": [[51.945801, 40.0], [56.784599, 40.0], [60.733398, 44.0], [68.995003, 295.0], [77.428101, 60.0], [78.704597, 53.0], [83.049698, 193.0], [84.967796, 59.0], [87.563599, 56.0], [91.914299, 57.0], [96.941803, 45.0], [98.114197, 50.0], [107.050102, 84.0], [109.029404, 45.0], [112.985397, 999.0], [115.076401, 59.0], [121.029297, 121.0], [133.860397, 49.0], [134.265396, 54.0], [135.416901, 64.0], [169.014099, 198.0], [174.956299, 126.0], [205.087097, 333.0], [225.1306, 55.0], [253.985901, 60.0], [309.876099, 56.0], [324.848511, 56.0], [327.12381, 463.0], [328.127502, 64.0], [342.434204, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 216.1007 Da; putative annotation: N/A; putative formula: C11H20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E5_Bell_pepper:scan:750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332433", "EXTRACTSCAN": "10894", "SCANS": "10894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9601000000-7c9edd3d1c8006778dcf"}, "peaks": [[55.932999, 11.0], [57.033798, 11.0], [58.005299, 15.0], [59.013199, 999.0], [71.013, 559.0], [72.992401, 44.0], [73.028503, 43.0], [78.958504, 296.0], [81.070297, 129.0], [83.013397, 24.0], [83.544701, 11.0], [85.028999, 106.0], [87.009003, 20.0], [87.044403, 11.0], [89.018501, 23.0], [89.0242, 595.0], [89.029701, 23.0], [95.013397, 24.0], [96.969498, 299.0], [101.0242, 446.0], [113.024498, 270.0], [118.965797, 46.0], [119.034599, 246.0], [123.082001, 15.0], [125.0242, 43.0], [125.061302, 65.0], [131.035095, 16.0], [143.035004, 19.0], [143.070694, 48.0], [146.961105, 414.0], [159.939301, 14.0], [161.024902, 19.0], [169.087601, 12.0], [170.851105, 16.0], [174.956207, 451.0], [189.020599, 11.0], [190.192001, 11.0], [195.122299, 12.0], [247.073105, 63.0], [287.103302, 83.0], [305.06781, 20.0], [305.123413, 437.0], [305.158813, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hexylparaben (delta mass: 96.0185 Da; putative annotation: N/A; putative formula: CN6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix507_neg_CE90:scan:5051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332434", "EXTRACTSCAN": "10895", "SCANS": "10895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052g-9400000000-8630a40982821db87c02"}, "peaks": [[51.811199, 71.0], [64.151703, 73.0], [69.041901, 67.0], [84.990601, 181.0], [87.669899, 70.0], [91.018997, 250.0], [92.026703, 110.0], [92.712601, 82.0], [93.0345, 999.0], [95.013901, 796.0], [97.787804, 69.0], [99.925797, 188.0], [103.5653, 77.0], [108.021599, 883.0], [121.029701, 90.0], [123.008797, 88.0], [133.253998, 67.0], [167.331894, 77.0], [180.189301, 67.0], [208.440308, 79.0], [208.685699, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propofol .beta.-D-glucuronide (delta mass: 298.1439 Da; putative annotation: N/A; putative formula: C16H28O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC25:scan:529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332435", "EXTRACTSCAN": "10896", "SCANS": "10896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-4908000000-3fcfd9ed9a6db9e37a44"}, "peaks": [[50.5849, 19.0], [53.164799, 14.0], [59.012199, 88.0], [66.208, 15.0], [71.012398, 41.0], [75.007004, 23.0], [85.028, 177.0], [87.007202, 21.0], [91.902901, 66.0], [91.908897, 63.0], [95.012398, 22.0], [99.007401, 44.0], [107.230003, 20.0], [113.023003, 394.0], [117.018402, 23.0], [134.074707, 22.0], [134.893799, 38.0], [170.493103, 20.0], [175.024307, 104.0], [177.127701, 466.0], [177.1418, 21.0], [353.161285, 999.0], [354.165588, 38.0], [396.682312, 21.0], [451.673096, 23.0], [501.910187, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 318.0923 Da; putative annotation: N/A; putative formula: C19H15N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53LM_BESC-56-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run211:scan:4842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332436", "EXTRACTSCAN": "10897", "SCANS": "10897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-1620090000-3277ca243c4bcde73298"}, "peaks": [[59.012901, 24.0], [61.450901, 11.0], [63.498402, 12.0], [67.8694, 11.0], [71.013298, 27.0], [73.6073, 11.0], [85.029404, 16.0], [89.024399, 73.0], [101.0243, 35.0], [102.956802, 11.0], [104.468102, 11.0], [113.024498, 28.0], [119.034897, 23.0], [131.768494, 11.0], [145.421295, 10.0], [173.045593, 15.0], [185.1082, 11.0], [191.056198, 575.0], [210.029999, 13.0], [287.332489, 11.0], [295.10321, 271.0], [302.500488, 11.0], [379.856293, 11.0], [509.148804, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 324.0727 Da; putative annotation: N/A; putative formula: C13H26O-1P2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_76RM_BESC-866-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run813:scan:5558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332437", "EXTRACTSCAN": "10898", "SCANS": "10898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6420090000-65f4822e1515348f90d5"}, "peaks": [[53.031502, 12.0], [58.005299, 20.0], [59.010799, 12.0], [59.013199, 142.0], [64.3367, 11.0], [71.013397, 192.0], [72.992699, 19.0], [78.958603, 417.0], [78.963303, 22.0], [85.029198, 28.0], [87.008499, 53.0], [89.0242, 344.0], [96.969398, 57.0], [100.840797, 14.0], [101.024399, 214.0], [113.0243, 157.0], [119.034897, 127.0], [131.035095, 27.0], [143.034897, 36.0], [158.935898, 13.0], [161.045807, 89.0], [161.996902, 13.0], [179.056107, 373.0], [221.066605, 126.0], [240.027496, 15.0], [281.088196, 16.0], [282.038391, 291.0], [300.047791, 71.0], [323.09671, 30.0], [341.107513, 38.0], [413.0802, 17.0], [503.134399, 981.0], [503.157013, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309057 Benzoic acid + 2O, O-Hex (delta mass: 196.0729 Da; putative annotation: N/A; putative formula: C4H13N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:2346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332438", "EXTRACTSCAN": "10899", "SCANS": "10899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2902000000-23345e06afded5c856b1"}, "peaks": [[51.8857, 25.0], [59.013199, 109.0], [67.018402, 42.0], [67.214104, 31.0], [71.013298, 157.0], [71.9431, 26.0], [72.992401, 31.0], [77.139, 26.0], [85.0289, 39.0], [87.0084, 959.0], [89.0242, 109.0], [95.013702, 98.0], [101.0242, 60.0], [107.013702, 47.0], [108.021797, 95.0], [109.029404, 823.0], [113.024101, 52.0], [117.674004, 32.0], [123.008797, 747.0], [125.024399, 117.0], [135.044403, 33.0], [140.628693, 29.0], [146.037994, 59.0], [149.024002, 33.0], [150.032196, 41.0], [151.003601, 965.0], [151.039505, 37.0], [152.011398, 358.0], [153.007095, 54.0], [153.019394, 999.0], [153.921295, 31.0], [160.253403, 35.0], [165.019394, 41.0], [179.178604, 30.0], [179.938004, 28.0], [194.0242, 32.0], [195.029602, 184.0], [207.029999, 65.0], [255.050903, 48.0], [269.325806, 36.0], [301.071014, 85.0], [313.07309, 73.0], [314.064087, 252.0], [315.071808, 526.0], [331.082092, 231.0], [349.092285, 69.0], [369.080505, 37.0], [476.558197, 40.0], [493.133606, 38.0], [511.378113, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run237:scan:2190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332439", "EXTRACTSCAN": "10900", "SCANS": "10900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0915000000-a6702d4483af2f8ae914"}, "peaks": [[108.021797, 13.0], [109.029503, 23.0], [123.008797, 11.0], [134.037292, 22.0], [136.016602, 470.0], [136.022507, 11.0], [137.024506, 94.0], [145.029602, 37.0], [148.053101, 14.0], [149.060898, 32.0], [151.0401, 750.0], [151.046997, 11.0], [151.051102, 13.0], [160.016495, 13.0], [160.052902, 12.0], [161.024506, 16.0], [161.0457, 14.0], [163.076508, 16.0], [165.055801, 23.0], [173.060806, 12.0], [175.0401, 13.0], [175.076508, 67.0], [176.084396, 49.0], [186.068695, 12.0], [190.100006, 12.0], [202.078796, 96.0], [202.095795, 18.0], [202.1008, 13.0], [280.074188, 14.0], [295.097687, 66.0], [310.121185, 68.0], [325.144806, 38.0], [328.131805, 26.0], [343.15509, 999.0], [343.174896, 11.0], [505.207397, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 116.02 Da; putative annotation: N/A; putative formula: C5H9O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332440", "EXTRACTSCAN": "10901", "SCANS": "10901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1901000000-41c206dbe466785ed535"}, "peaks": [[57.0345, 33.0], [71.012398, 49.0], [71.013, 95.0], [71.013603, 141.0], [71.014099, 135.0], [71.014702, 85.0], [71.015297, 40.0], [96.959602, 33.0], [115.002098, 53.0], [115.003304, 81.0], [115.004402, 78.0], [115.0056, 49.0], [134.034393, 81.0], [134.035904, 137.0], [134.037399, 169.0], [134.038803, 126.0], [134.040298, 72.0], [149.057297, 36.0], [149.059097, 60.0], [149.060806, 74.0], [149.0625, 54.0], [149.064301, 30.0], [178.026505, 34.0], [178.028793, 31.0], [193.040802, 59.0], [193.043304, 215.0], [193.045898, 528.0], [193.048401, 866.0], [193.050995, 999.0], [193.053497, 706.0], [193.056, 384.0], [193.058594, 117.0], [193.061096, 33.0], [194.051895, 42.0], [194.054504, 47.0], [194.057007, 32.0], [197.118103, 37.0], [241.105804, 34.0], [241.109406, 36.0], [265.109009, 38.0], [265.11319, 33.0], [273.134888, 33.0], [309.089905, 65.0], [309.095093, 116.0], [309.100311, 157.0], [309.105408, 127.0], [309.110596, 78.0], [309.131195, 45.0], [309.136292, 51.0], [309.14151, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 182.0948 Da; putative annotation: N/A; putative formula: C10H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep1:scan:1250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332441", "EXTRACTSCAN": "10902", "SCANS": "10902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9510000000-80a0c6653fe15ae7b56f"}, "peaks": [[55.005901, 67.0], [58.005901, 79.0], [59.011101, 92.0], [59.013802, 999.0], [63.878101, 247.0], [65.034599, 82.0], [67.1894, 75.0], [69.034401, 128.0], [71.014, 297.0], [71.364502, 66.0], [72.992897, 110.0], [79.055397, 132.0], [80.965302, 124.0], [81.034302, 96.0], [85.029701, 249.0], [89.0243, 291.0], [99.045197, 210.0], [99.925499, 183.0], [101.024696, 194.0], [115.921204, 155.0], [116.928596, 139.0], [119.034798, 78.0], [123.044998, 151.0], [137.096802, 95.0], [139.075897, 107.0], [145.051102, 352.0], [155.107803, 84.0], [163.076797, 105.0], [181.087296, 642.0], [217.071701, 71.0], [257.129608, 351.0], [287.115906, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 298.2539 Da; putative annotation: N/A; putative formula: C17H35N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:10638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332442", "EXTRACTSCAN": "10903", "SCANS": "10903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-9310300000-3e2dbcca77b3ff46beb7"}, "peaks": [[57.034302, 176.0], [57.037201, 38.0], [59.013599, 184.0], [65.231903, 45.0], [71.013496, 252.0], [72.993103, 61.0], [73.029198, 41.0], [75.008499, 945.0], [85.029297, 694.0], [87.008698, 220.0], [95.014198, 77.0], [99.008797, 90.0], [103.0037, 38.0], [111.0093, 47.0], [113.016502, 44.0], [113.0243, 652.0], [115.003601, 44.0], [120.437698, 38.0], [129.019806, 48.0], [157.014496, 101.0], [175.025604, 76.0], [178.286499, 80.0], [297.244385, 550.0], [333.475403, 41.0], [334.258698, 43.0], [339.254486, 92.0], [383.31781, 49.0], [405.260895, 39.0], [411.277191, 98.0], [473.113892, 60.0], [473.288513, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 864.2518 Da; putative annotation: N/A; putative formula: C54H36N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332443", "EXTRACTSCAN": "10904", "SCANS": "10904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-6911000000-bd82fbe8f4aa16bbf0c8"}, "peaks": [[71.014099, 641.0], [72.993401, 41.0], [73.029701, 260.0], [78.5951, 31.0], [83.014198, 151.0], [83.386902, 35.0], [85.030098, 144.0], [87.009499, 73.0], [88.015404, 35.0], [89.0252, 524.0], [95.014999, 64.0], [97.030197, 222.0], [101.025398, 999.0], [101.031502, 51.0], [113.025497, 386.0], [119.036102, 204.0], [125.025002, 90.0], [126.041702, 34.0], [131.035995, 50.0], [140.078598, 37.0], [143.035095, 162.0], [161.044495, 764.0], [161.0578, 49.0], [179.053894, 309.0], [181.546097, 40.0], [200.257599, 39.0], [215.989594, 45.0], [221.066299, 605.0], [323.097595, 46.0], [341.109009, 71.0], [383.117188, 284.0], [545.170776, 152.0], [866.4552, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 474.1582 Da; putative annotation: N/A; putative formula: C23H30N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:5985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332444", "EXTRACTSCAN": "10905", "SCANS": "10905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-7900001000-16291fd39fcf5459fae0"}, "peaks": [[52.081699, 15.0], [53.615898, 14.0], [57.033798, 41.0], [58.005402, 21.0], [59.0131, 85.0], [61.169201, 17.0], [67.018402, 31.0], [69.034203, 43.0], [71.013298, 490.0], [72.992599, 447.0], [73.0289, 129.0], [75.008202, 30.0], [83.013496, 54.0], [85.029099, 469.0], [87.008499, 65.0], [89.024101, 51.0], [95.013603, 92.0], [96.962898, 17.0], [99.008499, 108.0], [101.024498, 143.0], [102.597, 20.0], [103.040298, 29.0], [113.024399, 686.0], [115.003601, 89.0], [129.019302, 149.0], [131.034897, 380.0], [157.014008, 139.0], [175.024597, 999.0], [184.479507, 16.0], [208.294403, 17.0], [245.176605, 17.0], [440.626312, 19.0], [649.183228, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 249.1724 Da; putative annotation: N/A; putative formula: C15H23NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332445", "EXTRACTSCAN": "10906", "SCANS": "10906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9450100000-b71585799795c331dc8d"}, "peaks": [[55.017502, 10.0], [57.033199, 40.0], [59.012501, 266.0], [68.996696, 11.0], [71.012398, 146.0], [72.991699, 29.0], [73.028198, 18.0], [75.007301, 155.0], [83.012497, 11.0], [85.028, 367.0], [87.007301, 99.0], [89.022903, 79.0], [93.033096, 127.0], [95.012299, 93.0], [99.007301, 164.0], [103.002197, 29.0], [111.007202, 14.0], [113.023003, 428.0], [115.002197, 41.0], [117.017899, 87.0], [129.018005, 52.0], [154.122604, 16.0], [157.013199, 13.0], [175.023697, 57.0], [248.165405, 999.0], [424.197815, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 235.1563 Da; putative annotation: N/A; putative formula: C14H21NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332446", "EXTRACTSCAN": "10907", "SCANS": "10907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9360100000-47d882e61bbf55ebd2d2"}, "peaks": [[57.0331, 46.0], [59.009602, 15.0], [59.012501, 264.0], [71.012398, 156.0], [72.209702, 13.0], [72.9916, 39.0], [73.027702, 15.0], [75.007301, 148.0], [85.028, 351.0], [87.007401, 102.0], [89.022903, 77.0], [93.033096, 154.0], [95.012398, 104.0], [97.064499, 21.0], [99.007202, 158.0], [103.002197, 25.0], [113.023102, 427.0], [115.002403, 39.0], [117.017899, 91.0], [129.018204, 47.0], [157.013306, 16.0], [164.221893, 11.0], [175.024307, 61.0], [209.192398, 15.0], [214.990906, 27.0], [222.993103, 17.0], [230.450104, 11.0], [230.985703, 34.0], [233.986404, 17.0], [234.149597, 999.0], [321.032898, 15.0], [325.27359, 15.0], [365.023499, 26.0], [410.181305, 323.0], [410.234985, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 156.0426 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332447", "EXTRACTSCAN": "10908", "SCANS": "10908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-7910000000-4175fa66c09f63d02d90"}, "peaks": [[54.6021, 51.0], [57.0331, 166.0], [59.012501, 561.0], [71.012497, 400.0], [72.991501, 152.0], [73.028, 128.0], [75.007301, 260.0], [80.495796, 49.0], [85.028, 668.0], [87.007202, 147.0], [89.022797, 174.0], [95.012497, 180.0], [97.028, 120.0], [98.068703, 57.0], [99.0075, 286.0], [101.1903, 61.0], [103.002098, 117.0], [106.532402, 72.0], [109.028198, 645.0], [113.022903, 997.0], [114.750801, 57.0], [115.001999, 101.0], [117.017998, 95.0], [134.036102, 80.0], [135.044006, 999.0], [173.044998, 284.0], [175.023895, 135.0], [175.038101, 62.0], [193.049606, 134.0], [221.012299, 123.0], [249.076706, 266.0], [289.055115, 63.0], [425.107086, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-o-Tyrosine (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run795:scan:578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332448", "EXTRACTSCAN": "10909", "SCANS": "10909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-f44470fc994db99d893f"}, "peaks": [[107.037697, 62.0], [108.0457, 19.0], [123.045197, 17.0], [124.048599, 19.0], [134.061295, 35.0], [136.076797, 197.0], [162.056107, 91.0], [180.066696, 999.0], [268.097809, 47.0], [286.04361, 12.0], [286.10791, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 370.1996 Da; putative annotation: N/A; putative formula: C19H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F9:scan:965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332449", "EXTRACTSCAN": "10910", "SCANS": "10910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4r-6923000000-4a8760f77c00cda894df"}, "peaks": [[59.013302, 612.0], [63.665501, 38.0], [71.013496, 632.0], [72.992798, 49.0], [73.029099, 119.0], [75.0084, 41.0], [85.029297, 188.0], [89.0243, 861.0], [94.613503, 38.0], [99.009003, 100.0], [101.024498, 401.0], [113.024597, 230.0], [118.924698, 85.0], [119.035004, 49.0], [131.035599, 153.0], [138.032501, 58.0], [139.003693, 152.0], [149.045807, 183.0], [153.019394, 268.0], [153.056396, 83.0], [154.027206, 597.0], [157.115906, 41.0], [161.045395, 249.0], [168.042603, 301.0], [169.050903, 999.0], [187.632599, 39.0], [199.040405, 84.0], [201.056396, 194.0], [214.0634, 337.0], [216.079498, 61.0], [217.088699, 52.0], [229.086502, 209.0], [232.074203, 108.0], [247.098495, 212.0], [248.068695, 46.0], [289.110413, 52.0], [354.111786, 88.0], [369.0979, 122.0], [371.207306, 696.0], [379.145203, 53.0], [384.120697, 107.0], [385.132294, 122.0], [399.146912, 165.0], [503.249207, 105.0], [549.201172, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Gln (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332450", "EXTRACTSCAN": "10911", "SCANS": "10911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054n-0970000000-3e3387dc73e8b935de62"}, "peaks": [[59.013302, 135.0], [127.050003, 528.0], [129.096298, 133.0], [129.1091, 266.0], [145.061996, 353.0], [145.070694, 71.0], [196.145096, 821.0], [240.133194, 999.0], [258.142487, 895.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 446.1499 Da; putative annotation: N/A; putative formula: C16H27N6O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332451", "EXTRACTSCAN": "10912", "SCANS": "10912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900100000-88ebe4843394389ce61e"}, "peaks": [[134.036804, 260.0], [135.042999, 30.0], [145.899994, 12.0], [149.061005, 16.0], [149.069107, 56.0], [153.019608, 24.0], [154.024796, 40.0], [160.014404, 25.0], [169.047897, 38.0], [175.039505, 129.0], [178.029099, 61.0], [193.048492, 999.0], [194.056, 61.0], [315.084991, 12.0], [316.175293, 12.0], [445.136505, 41.0], [477.251587, 57.0], [494.196594, 101.0], [639.248779, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-3-E228_IR002__287:scan:1680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332452", "EXTRACTSCAN": "10913", "SCANS": "10913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9410000000-a646619834606f6385a9"}, "peaks": [[55.0173, 143.0], [59.0121, 532.0], [66.936699, 117.0], [71.012199, 999.0], [73.027901, 555.0], [83.012299, 216.0], [85.027901, 586.0], [101.022903, 753.0], [113.023102, 231.0], [121.399803, 135.0], [146.541794, 134.0], [157.771606, 137.0], [161.044907, 253.0], [216.984894, 136.0], [269.102997, 257.0], [272.758087, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 67.0615 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:3653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332453", "EXTRACTSCAN": "10914", "SCANS": "10914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-192af9b8a74690e0e791"}, "peaks": [[59.012299, 64.0], [72.0075, 33.0], [73.039101, 24.0], [74.023102, 14.0], [89.022903, 20.0], [98.059402, 12.0], [116.069901, 12.0], [128.033401, 23.0], [130.085602, 169.0], [142.049194, 42.0], [143.117203, 62.0], [147.043304, 155.0], [160.038605, 159.0], [160.059692, 73.0], [164.069794, 999.0], [170.079895, 20.0], [187.106995, 442.0], [188.034607, 17.0], [188.091003, 17.0], [188.110306, 18.0], [231.133499, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 834.2394 Da; putative annotation: N/A; putative formula: C44H42N4O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332454", "EXTRACTSCAN": "10915", "SCANS": "10915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h50-5911000000-179639719e228064009f"}, "peaks": [[71.012398, 400.0], [73.027901, 91.0], [76.671303, 32.0], [83.012604, 35.0], [85.027901, 128.0], [87.007301, 115.0], [89.022903, 999.0], [91.801804, 116.0], [95.012604, 43.0], [95.742996, 36.0], [96.958504, 150.0], [97.028, 60.0], [99.007103, 50.0], [101.023003, 635.0], [110.974503, 53.0], [113.023003, 595.0], [115.039001, 32.0], [119.033699, 370.0], [121.670403, 33.0], [125.022903, 316.0], [130.274307, 35.0], [131.033707, 192.0], [142.482803, 31.0], [143.033905, 140.0], [148.619904, 29.0], [149.044205, 273.0], [152.985306, 41.0], [161.044403, 310.0], [179.033203, 38.0], [179.038498, 44.0], [179.054901, 580.0], [184.600601, 33.0], [191.055298, 126.0], [221.065704, 425.0], [255.889206, 33.0], [263.077209, 54.0], [264.077393, 40.0], [266.182098, 32.0], [311.098206, 64.0], [342.719696, 39.0], [353.106995, 181.0], [383.11911, 231.0], [409.132294, 36.0], [515.159973, 171.0], [545.169312, 34.0], [677.207397, 57.0], [736.999878, 45.0], [744.44458, 40.0], [839.257812, 50.0], [914.380127, 37.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 219.0893 Da; putative annotation: N/A; putative formula: C12H13NO3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332455", "EXTRACTSCAN": "10916", "SCANS": "10916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-5901000000-239862ed97f2ffedbf51"}, "peaks": [[50.8633, 21.0], [55.017601, 28.0], [57.0331, 45.0], [57.538101, 35.0], [59.012501, 389.0], [65.416702, 23.0], [67.393898, 21.0], [71.012497, 589.0], [72.726898, 23.0], [73.028, 271.0], [75.143097, 30.0], [75.253799, 25.0], [83.012604, 126.0], [85.028099, 390.0], [87.007301, 46.0], [87.152802, 27.0], [89.023003, 134.0], [95.012199, 37.0], [99.007599, 132.0], [101.023003, 999.0], [102.289497, 29.0], [113.023102, 373.0], [116.041496, 39.0], [116.049301, 579.0], [119.033401, 36.0], [121.740799, 31.0], [127.560303, 30.0], [135.044403, 27.0], [143.032806, 42.0], [144.044205, 32.0], [159.028702, 86.0], [160.0392, 992.0], [161.044296, 326.0], [181.595596, 27.0], [181.829498, 27.0], [190.962906, 26.0], [229.733307, 35.0], [231.927307, 28.0], [237.097794, 137.0], [252.289307, 27.0], [353.764801, 29.0], [380.135101, 598.0], [380.182709, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 150.1061 Da; putative annotation: N/A; putative formula: C10H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:1081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332456", "EXTRACTSCAN": "10917", "SCANS": "10917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btj-9811000000-baa895d734a7b1844728"}, "peaks": [[57.034901, 74.0], [59.014099, 999.0], [59.991402, 54.0], [62.835098, 61.0], [68.2827, 65.0], [71.014198, 420.0], [73.0299, 124.0], [76.052803, 59.0], [83.0149, 72.0], [85.029999, 262.0], [87.0093, 123.0], [87.0457, 103.0], [89.025002, 292.0], [90.738899, 61.0], [96.0093, 96.0], [99.009201, 74.0], [101.0252, 398.0], [113.025002, 295.0], [119.0354, 92.0], [123.046402, 88.0], [137.098694, 62.0], [142.947296, 106.0], [146.923706, 66.0], [148.910904, 195.0], [149.097702, 303.0], [154.947693, 115.0], [163.039307, 400.0], [167.108505, 92.0], [170.942505, 172.0], [198.9375, 301.0], [234.342697, 72.0], [235.048004, 75.0], [261.079193, 235.0], [272.867493, 103.0], [329.11911, 121.0], [329.168091, 119.0], [329.214813, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 284.0893 Da; putative annotation: N/A; putative formula: C13H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332457", "EXTRACTSCAN": "10918", "SCANS": "10918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0unl-7920300000-894ad0c6bf57cc4de584"}, "peaks": [[54.520302, 13.0], [56.636101, 19.0], [58.005299, 26.0], [59.013199, 308.0], [59.962101, 16.0], [69.034103, 29.0], [71.013397, 528.0], [71.592697, 17.0], [72.992599, 30.0], [78.958702, 244.0], [81.034302, 31.0], [83.013802, 22.0], [85.029198, 65.0], [89.0242, 760.0], [95.013901, 18.0], [96.969704, 43.0], [97.029503, 45.0], [101.0242, 157.0], [113.024498, 137.0], [119.034599, 34.0], [124.017097, 41.0], [125.024399, 276.0], [130.007706, 17.0], [131.034897, 190.0], [136.288498, 17.0], [138.220596, 18.0], [139.0401, 70.0], [142.070206, 21.0], [143.035202, 44.0], [149.045593, 327.0], [152.995804, 999.0], [161.045303, 37.0], [171.006195, 34.0], [191.055893, 109.0], [199.6642, 20.0], [233.066696, 84.0], [293.087708, 739.0], [433.135315, 372.0], [433.235413, 575.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 417.3089 Da; putative annotation: N/A; putative formula: C22H43NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E10_NEG:scan:4828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332458", "EXTRACTSCAN": "10919", "SCANS": "10919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-9420010000-9d8c42577beb819de580"}, "peaks": [[53.531399, 51.0], [58.004799, 66.0], [59.012501, 999.0], [63.567299, 75.0], [65.501198, 66.0], [69.203697, 486.0], [70.028397, 66.0], [71.012398, 320.0], [73.028198, 245.0], [74.292198, 61.0], [78.957703, 269.0], [84.044098, 71.0], [85.028198, 204.0], [88.623398, 59.0], [89.023102, 263.0], [91.388702, 64.0], [96.044197, 210.0], [96.780899, 158.0], [101.022903, 242.0], [103.038498, 310.0], [114.054604, 138.0], [119.0336, 205.0], [130.086807, 61.0], [135.791199, 66.0], [160.003204, 66.0], [163.059906, 548.0], [195.138, 87.0], [205.070999, 112.0], [277.218597, 110.0], [295.227112, 803.0], [322.276489, 157.0], [373.717407, 74.0], [520.30603, 690.0], [534.364929, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5S-Hydroxy-6E,8Z,11Z,14Z-eicosatetraenoic acid (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_04_serum_04_1775:scan:4744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332459", "EXTRACTSCAN": "10920", "SCANS": "10920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-3549000000-ff685683cec1241b4a63"}, "peaks": [[53.6063, 21.0], [56.2388, 20.0], [56.8573, 25.0], [57.034401, 75.0], [58.639702, 21.0], [58.927101, 19.0], [59.013699, 396.0], [63.427898, 20.0], [74.933899, 19.0], [77.036797, 22.0], [80.523903, 19.0], [96.960098, 28.0], [98.955704, 54.0], [104.205399, 23.0], [115.039902, 999.0], [127.799202, 25.0], [129.055801, 26.0], [140.679001, 22.0], [165.800201, 24.0], [173.476593, 36.0], [202.078796, 171.0], [203.180496, 242.0], [213.493607, 28.0], [227.204193, 22.0], [238.114807, 23.0], [246.577805, 23.0], [257.227509, 514.0], [301.217285, 922.0], [319.227997, 933.0], [355.196808, 102.0], [355.248199, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-Pyridinyl)-1H-indole-3-carbaldehyde (delta mass: 67.9954 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:BLK_SEPT_NEG:scan:4448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332460", "EXTRACTSCAN": "10921", "SCANS": "10921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-11c4d3580d477f28cbf8"}, "peaks": [[66.983902, 34.0], [68.780197, 32.0], [130.983795, 43.0], [137.575394, 35.0], [146.961105, 41.0], [174.955902, 102.0], [189.022903, 36.0], [203.069397, 58.0], [221.079803, 999.0], [261.073792, 42.0], [263.086609, 36.0], [277.364105, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 298.1561 Da; putative annotation: N/A; putative formula: C13H23N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097023_n:scan:1126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332461", "EXTRACTSCAN": "10922", "SCANS": "10922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9802000000-d8f5bef7c44b838c6c5e"}, "peaks": [[51.558201, 208.0], [54.798199, 202.0], [59.012299, 999.0], [67.434799, 184.0], [71.012299, 574.0], [89.022903, 761.0], [101.0233, 333.0], [113.022499, 478.0], [113.432899, 220.0], [121.028, 366.0], [133.178299, 236.0], [143.107101, 329.0], [161.6492, 235.0], [165.054504, 426.0], [166.713394, 230.0], [247.849792, 256.0], [310.527405, 243.0], [315.161713, 408.0], [346.137787, 234.0], [466.508514, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 326.1214 Da; putative annotation: Maltitol; putative formula: C12H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332462", "EXTRACTSCAN": "10923", "SCANS": "10923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3910000000-0e1bdcb5b3df4edec2a4"}, "peaks": [[71.0131, 186.0], [71.623001, 26.0], [73.028801, 118.0], [83.0494, 37.0], [85.028801, 66.0], [87.008102, 35.0], [89.023598, 284.0], [93.028297, 23.0], [93.033699, 301.0], [99.008202, 42.0], [99.044502, 37.0], [101.023598, 238.0], [105.355301, 29.0], [109.717697, 40.0], [111.044296, 173.0], [113.023499, 151.0], [114.079201, 25.0], [119.033997, 115.0], [127.039299, 51.0], [131.034195, 96.0], [137.023697, 131.0], [143.033905, 94.0], [155.034393, 119.0], [161.044907, 139.0], [173.044907, 999.0], [173.532898, 109.0], [173.552094, 70.0], [174.048096, 36.0], [179.055496, 418.0], [221.066193, 409.0], [238.985703, 26.0], [325.113892, 165.0], [431.057312, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 162.0544 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096985_n:scan:114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332463", "EXTRACTSCAN": "10924", "SCANS": "10924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-9710000000-f2adfc2830b593abbe36"}, "peaks": [[59.012402, 404.0], [60.905499, 74.0], [61.987099, 93.0], [71.012398, 412.0], [72.991699, 124.0], [73.028, 163.0], [75.007202, 250.0], [85.028099, 192.0], [89.023102, 642.0], [92.926598, 999.0], [94.923698, 402.0], [96.958603, 332.0], [97.027901, 134.0], [99.4804, 83.0], [101.023201, 616.0], [102.375, 77.0], [113.023201, 495.0], [119.0336, 215.0], [119.945801, 161.0], [123.855698, 79.0], [126.903801, 225.0], [129.018097, 91.0], [141.5784, 85.0], [143.033798, 175.0], [153.618103, 77.0], [156.894302, 101.0], [161.007996, 140.0], [161.0448, 435.0], [171.403793, 81.0], [176.899902, 193.0], [179.055206, 346.0], [185.717499, 85.0], [201.696198, 74.0], [221.066803, 233.0], [234.859894, 266.0], [260.877991, 97.0], [287.039886, 105.0], [383.120514, 164.0], [393.061188, 106.0], [397.336212, 91.0], [503.162689, 244.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of D-Sorbitol (delta mass: 144.042 Da; putative annotation: \"\"1,6-ANHYDRO-B-GLUCOSE\"\"; putative formula: C6H8O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:4545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332464", "EXTRACTSCAN": "10925", "SCANS": "10925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03na-4902000000-5c0768214be493ccb7a0"}, "peaks": [[57.0341, 50.0], [59.013199, 250.0], [71.013298, 589.0], [72.992599, 53.0], [73.028999, 184.0], [83.013298, 45.0], [85.029198, 275.0], [89.024101, 103.0], [95.014297, 49.0], [97.029404, 66.0], [99.008797, 50.0], [99.0457, 41.0], [101.0243, 362.0], [113.024101, 85.0], [117.034698, 229.0], [119.050003, 188.0], [145.029495, 683.0], [161.045303, 161.0], [163.039795, 154.0], [163.047394, 51.0], [163.061203, 999.0], [183.011993, 613.0], [185.685104, 43.0], [319.824188, 55.0], [325.116394, 337.0], [325.184204, 611.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 208.095 Da; putative annotation: L-Carnosine - 40.0 eV; putative formula: C9H12N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:1165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332465", "EXTRACTSCAN": "10926", "SCANS": "10926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ui-9302000000-84a08a3bdd54c8c4d3b7"}, "peaks": [[55.017502, 68.0], [57.033298, 146.0], [58.5802, 15.0], [59.009701, 22.0], [59.012501, 457.0], [61.993801, 16.0], [68.996498, 22.0], [69.033203, 23.0], [71.012497, 509.0], [72.991798, 118.0], [73.028099, 137.0], [75.007301, 606.0], [75.011597, 34.0], [76.2957, 19.0], [83.012398, 101.0], [85.028099, 999.0], [87.007301, 175.0], [89.023003, 121.0], [95.012497, 57.0], [95.792503, 17.0], [98.470001, 17.0], [99.0075, 285.0], [101.023102, 392.0], [101.029297, 28.0], [106.373901, 20.0], [112.015297, 26.0], [113.023102, 778.0], [113.031097, 35.0], [115.002502, 77.0], [115.739899, 18.0], [117.018097, 41.0], [129.018097, 26.0], [129.392899, 17.0], [159.030701, 20.0], [161.0448, 70.0], [168.540497, 22.0], [175.023605, 40.0], [207.086899, 231.0], [212.541702, 19.0], [273.958313, 20.0], [274.239288, 20.0], [295.545898, 20.0], [314.970612, 22.0], [347.016602, 21.0], [383.119293, 980.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 198.0753 Da; putative annotation: N/A; putative formula: C7H10N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine91_Top10_NEG:scan:3492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332466", "EXTRACTSCAN": "10927", "SCANS": "10927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-76524e04bd5ab440ab6d"}, "peaks": [[72.043503, 47.0], [72.044098, 132.0], [72.044701, 229.0], [72.045303, 306.0], [72.045898, 245.0], [72.046402, 143.0], [72.046997, 46.0], [85.039299, 37.0], [85.040001, 69.0], [85.040802, 97.0], [85.041496, 83.0], [85.042198, 49.0], [96.019897, 28.0], [96.020798, 32.0], [98.034798, 42.0], [98.035698, 66.0], [98.036697, 69.0], [98.037598, 46.0], [127.047096, 32.0], [127.0485, 106.0], [127.049896, 200.0], [127.051201, 289.0], [127.052597, 259.0], [127.053902, 159.0], [127.055298, 66.0], [140.043701, 65.0], [140.045303, 113.0], [140.046906, 148.0], [140.048492, 114.0], [140.050003, 66.0], [149.043396, 40.0], [149.045197, 61.0], [149.046906, 60.0], [149.048599, 38.0], [154.058807, 64.0], [154.060593, 113.0], [154.062393, 151.0], [154.064194, 121.0], [154.065994, 71.0], [154.067902, 24.0], [197.057098, 32.0], [197.059692, 103.0], [197.062302, 351.0], [197.064896, 678.0], [197.067596, 999.0], [197.070206, 917.0], [197.0728, 570.0], [197.075394, 250.0], [197.078094, 70.0], [197.080704, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2025_neg:scan:5455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332467", "EXTRACTSCAN": "10928", "SCANS": "10928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-3597000000-244df80cca81af8769e0"}, "peaks": [[59.013302, 183.0], [71.013496, 349.0], [71.050003, 94.0], [72.992897, 179.0], [73.029297, 208.0], [78.985901, 87.0], [80.243202, 87.0], [80.964996, 111.0], [85.029404, 136.0], [87.044899, 90.0], [92.539398, 86.0], [99.045403, 85.0], [101.024498, 303.0], [113.024498, 306.0], [116.907204, 180.0], [126.114197, 84.0], [138.824203, 97.0], [139.076294, 105.0], [140.456894, 88.0], [159.029205, 116.0], [161.045395, 829.0], [163.113007, 92.0], [183.102997, 90.0], [189.040298, 165.0], [206.898102, 127.0], [213.091904, 94.0], [231.065704, 91.0], [231.139694, 106.0], [233.428406, 86.0], [237.128403, 130.0], [255.138702, 406.0], [255.175507, 165.0], [257.118286, 142.0], [275.092285, 134.0], [281.120514, 100.0], [281.155487, 203.0], [299.092712, 201.0], [299.128387, 839.0], [299.147614, 155.0], [299.165588, 722.0], [299.183289, 135.0], [302.822906, 86.0], [306.954987, 303.0], [342.932495, 108.0], [343.084412, 316.0], [343.118805, 999.0], [343.136505, 229.0], [343.15921, 724.0], [343.175812, 251.0], [343.19281, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Gly-Ser (delta mass: 30.0101 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El15644_23:scan:5705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332468", "EXTRACTSCAN": "10929", "SCANS": "10929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016v-1980000000-23858e222defbc9281bd"}, "peaks": [[54.518299, 16.0], [72.991798, 16.0], [74.023598, 157.0], [85.039497, 35.0], [86.023598, 24.0], [87.055298, 40.0], [99.055496, 55.0], [99.924599, 16.0], [103.050102, 41.0], [104.034203, 389.0], [113.034698, 75.0], [115.919403, 27.0], [117.065697, 30.0], [125.034798, 43.0], [130.061401, 17.0], [131.045197, 50.0], [142.0495, 24.0], [143.045197, 235.0], [144.076706, 303.0], [153.066193, 19.0], [154.061203, 28.0], [156.076904, 476.0], [157.0802, 17.0], [161.043396, 21.0], [161.056107, 140.0], [164.037903, 33.0], [168.076706, 23.0], [173.055695, 52.0], [174.087601, 162.0], [175.053604, 47.0], [186.087494, 127.0], [188.067398, 174.0], [191.066605, 229.0], [192.988907, 25.0], [198.0401, 17.0], [199.054596, 22.0], [200.067398, 61.0], [217.064804, 43.0], [218.052597, 23.0], [218.077499, 999.0], [218.842896, 19.0], [219.080795, 48.0], [230.076797, 63.0], [248.058197, 20.0], [248.088303, 779.0], [248.118301, 25.0], [249.091599, 32.0], [261.054504, 71.0], [278.098785, 620.0], [278.134094, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 254.2246 Da; putative annotation: N/A; putative formula: C16H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332469", "EXTRACTSCAN": "10930", "SCANS": "10930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9660200000-7a31f9d03158736fe8e4"}, "peaks": [[53.824501, 10.0], [58.004601, 69.0], [58.133499, 11.0], [59.012501, 588.0], [67.777802, 51.0], [71.012497, 198.0], [72.991699, 62.0], [73.028099, 117.0], [85.028, 109.0], [89.023003, 319.0], [93.345596, 11.0], [101.023102, 278.0], [103.038696, 324.0], [119.033699, 162.0], [127.038399, 33.0], [133.066696, 10.0], [145.049103, 47.0], [163.060104, 212.0], [252.471405, 10.0], [253.216904, 999.0], [271.2276, 23.0], [417.286011, 467.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dexrazoxane (delta mass: 35.0257 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S1_W1:scan:2615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332470", "EXTRACTSCAN": "10931", "SCANS": "10931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-1690000000-55edc9fad8c64db55b06"}, "peaks": [[71.0158, 23.0], [72.011299, 13.0], [73.043404, 15.0], [82.037903, 32.0], [83.026901, 16.0], [84.008598, 41.0], [84.083199, 11.0], [96.010201, 31.0], [98.031799, 12.0], [109.038498, 20.0], [112.040298, 21.0], [113.035797, 46.0], [127.051903, 11.0], [128.034698, 53.0], [129.102798, 22.0], [130.087402, 347.0], [138.0914, 108.0], [143.118301, 58.0], [146.045898, 33.0], [155.084595, 34.0], [162.038605, 15.0], [166.095505, 20.0], [169.0979, 66.0], [173.093201, 69.0], [177.103195, 36.0], [178.093399, 26.0], [179.121002, 50.0], [184.113602, 21.0], [187.108505, 16.0], [198.129196, 22.0], [205.101501, 81.0], [223.108093, 131.0], [258.115112, 19.0], [258.147705, 13.0], [267.100098, 999.0], [284.130188, 171.0], [302.134705, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 248.1262 Da; putative annotation: N/A; putative formula: C11H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:11127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332471", "EXTRACTSCAN": "10932", "SCANS": "10932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6945020000-8df653fdaa31b97cdbb9"}, "peaks": [[63.704201, 91.0], [65.137199, 98.0], [65.421997, 96.0], [71.013298, 137.0], [77.267799, 105.0], [83.049797, 578.0], [88.646301, 123.0], [89.024101, 122.0], [92.5233, 105.0], [99.111298, 101.0], [108.158096, 114.0], [109.029297, 178.0], [111.008797, 356.0], [121.029404, 535.0], [121.080101, 119.0], [147.045502, 132.0], [166.147995, 134.0], [169.014297, 166.0], [180.377304, 117.0], [182.186295, 116.0], [189.091599, 233.0], [205.086807, 999.0], [262.333496, 134.0], [304.9133, 220.0], [311.127899, 151.0], [327.123199, 765.0], [341.894104, 127.0], [388.944489, 168.0], [516.9729, 146.0], [525.807617, 125.0], [560.062622, 146.0], [573.702393, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 212.1049 Da; putative annotation: N/A; putative formula: C11H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A6:scan:747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332472", "EXTRACTSCAN": "10933", "SCANS": "10933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-6913000000-454a562a5d954e3c6850"}, "peaks": [[51.265598, 45.0], [53.886501, 45.0], [57.2388, 50.0], [57.887001, 47.0], [59.013302, 318.0], [61.028999, 125.0], [66.2229, 55.0], [71.049896, 191.0], [72.269798, 55.0], [73.029099, 93.0], [83.050003, 92.0], [84.155899, 67.0], [85.029198, 123.0], [86.302696, 55.0], [87.044998, 65.0], [87.545197, 64.0], [97.0298, 91.0], [99.044998, 86.0], [101.024002, 75.0], [105.056099, 88.0], [107.570602, 77.0], [112.492599, 60.0], [113.061401, 127.0], [115.0401, 999.0], [124.379898, 55.0], [125.061203, 132.0], [141.091904, 137.0], [159.104294, 73.0], [167.108093, 90.0], [181.678207, 78.0], [183.031494, 66.0], [185.082001, 108.0], [187.098404, 181.0], [203.093796, 145.0], [211.099106, 138.0], [223.614105, 71.0], [299.151215, 126.0], [302.169098, 151.0], [345.15451, 164.0], [345.193787, 496.0], [345.22699, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 149.9798 Da; putative annotation: N/A; putative formula: C3H2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:9756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332473", "EXTRACTSCAN": "10934", "SCANS": "10934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-4595100000-efbdd0ba4d5f34b25e05"}, "peaks": [[51.000801, 84.0], [53.383499, 81.0], [57.337399, 76.0], [59.0131, 231.0], [60.4757, 92.0], [71.013199, 118.0], [73.578796, 96.0], [83.049698, 561.0], [89.023804, 154.0], [96.405602, 88.0], [113.0242, 107.0], [120.409599, 104.0], [120.689903, 105.0], [121.029297, 244.0], [125.0243, 115.0], [147.974899, 106.0], [155.998596, 117.0], [156.393707, 97.0], [163.003296, 116.0], [169.014297, 224.0], [174.955994, 128.0], [189.091995, 237.0], [204.0746, 176.0], [205.086899, 382.0], [228.040207, 98.0], [238.214996, 104.0], [260.278992, 119.0], [283.024597, 999.0], [284.030487, 229.0], [285.040588, 474.0], [297.040497, 383.0], [300.027405, 267.0], [301.035309, 298.0], [310.117401, 197.0], [311.129089, 761.0], [335.9711, 118.0], [362.991608, 106.0], [393.8685, 103.0], [431.547913, 117.0], [461.109314, 399.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 802.1947 Da; putative annotation: N/A; putative formula: C50H30N2O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:2909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332474", "EXTRACTSCAN": "10935", "SCANS": "10935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0900400000-6c61ad214538380d9415"}, "peaks": [[69.034103, 12.0], [71.013298, 12.0], [85.029198, 75.0], [95.013802, 66.0], [108.021797, 217.0], [109.029503, 124.0], [123.008904, 60.0], [133.029602, 103.0], [134.037094, 10.0], [135.045303, 95.0], [152.011597, 197.0], [153.019394, 507.0], [161.024506, 458.0], [179.035294, 37.0], [315.072388, 10.0], [477.104004, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Gly-Thr (delta mass: 44.0251 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_11:scan:4773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332475", "EXTRACTSCAN": "10936", "SCANS": "10936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008l-2960000000-ac6f2c62c56d55dd43f9"}, "peaks": [[52.276901, 43.0], [56.173599, 42.0], [74.023201, 355.0], [85.039497, 64.0], [85.726799, 44.0], [87.054802, 99.0], [113.034401, 77.0], [117.0653, 76.0], [118.0494, 276.0], [131.045593, 59.0], [134.367203, 51.0], [144.076294, 590.0], [157.059692, 157.0], [158.147202, 48.0], [175.070801, 51.0], [188.066299, 704.0], [200.604202, 47.0], [219.097794, 62.0], [232.092804, 999.0], [276.119385, 411.0], [320.145691, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 54.0107 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:3632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332476", "EXTRACTSCAN": "10937", "SCANS": "10937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9530000000-fdf18bb2641ab116c8ad"}, "peaks": [[57.033401, 70.0], [59.012798, 698.0], [71.012802, 402.0], [75.007599, 106.0], [81.537804, 73.0], [85.028603, 389.0], [87.007896, 418.0], [89.023201, 496.0], [97.028503, 70.0], [101.023003, 169.0], [105.174698, 80.0], [129.0186, 481.0], [131.034195, 76.0], [155.070404, 113.0], [159.029007, 252.0], [163.060593, 96.0], [177.039398, 170.0], [195.025299, 86.0], [222.444, 93.0], [229.330307, 67.0], [249.097794, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 630.2029 Da; putative annotation: N/A; putative formula: C26H38N4O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332477", "EXTRACTSCAN": "10938", "SCANS": "10938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9700000000-f6aac42e5ad7a871624e"}, "peaks": [[57.316799, 264.0], [59.012699, 437.0], [60.807098, 326.0], [66.390404, 263.0], [71.013, 515.0], [73.028603, 341.0], [82.612396, 298.0], [89.023598, 999.0], [101.023903, 414.0], [113.023399, 763.0], [116.871803, 271.0], [127.172699, 257.0], [128.0345, 276.0], [131.033997, 532.0], [161.043396, 261.0], [525.058228, 311.0], [744.391113, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 202.0844 Da; putative annotation: N/A; putative formula: C9H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332478", "EXTRACTSCAN": "10939", "SCANS": "10939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z9-9622000000-144f0926b2e468678d55"}, "peaks": [[51.3237, 73.0], [59.012798, 604.0], [61.9874, 647.0], [70.960403, 84.0], [71.012802, 955.0], [72.255798, 85.0], [73.028503, 280.0], [75.008003, 132.0], [85.028503, 432.0], [88.039497, 91.0], [89.023499, 335.0], [94.028999, 100.0], [99.0075, 187.0], [101.023399, 410.0], [113.023697, 463.0], [116.478401, 99.0], [127.051201, 102.0], [128.034195, 123.0], [131.034103, 999.0], [159.065399, 251.0], [164.071396, 90.0], [178.086502, 142.0], [180.066299, 357.0], [207.087204, 264.0], [211.089706, 77.0], [219.087097, 337.0], [220.439194, 195.0], [225.087601, 198.0], [279.475586, 99.0], [289.368011, 84.0], [306.211914, 140.0], [307.131897, 439.0], [351.124207, 288.0], [351.164215, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 360.0836 Da; putative annotation: N/A; putative formula: C12H17N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:16100_Ld1s_plus_ABX_liver_P80_20200815095150:scan:148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332479", "EXTRACTSCAN": "10940", "SCANS": "10940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9711000000-eec182cdddb776e01192"}, "peaks": [[59.008801, 468.0], [61.389801, 115.0], [67.623703, 122.0], [67.657501, 136.0], [70.449501, 122.0], [71.008499, 622.0], [73.024597, 435.0], [78.954903, 310.0], [80.1558, 109.0], [83.386398, 108.0], [84.0765, 159.0], [89.0215, 278.0], [90.875702, 121.0], [96.535797, 380.0], [96.542397, 232.0], [96.968597, 125.0], [97.028603, 247.0], [101.023598, 574.0], [108.216904, 132.0], [113.023804, 200.0], [121.865097, 128.0], [143.034103, 226.0], [161.044693, 697.0], [179.056702, 195.0], [180.792892, 130.0], [184.627197, 135.0], [193.263901, 143.0], [196.894501, 999.0], [206.315994, 143.0], [221.067093, 377.0], [232.448196, 123.0], [341.108002, 301.0], [383.116211, 217.0], [425.128296, 179.0], [545.173584, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381323-01_C31H42O17_Methyl (2S,3Z,4S)-3-ethylidene-2-[(6-O-hexopyranosylhexopyranosyl)oxy]-4-{2-[2-(4-hydroxyphenyl)ethoxy]-2-oxoethyl}-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 686.2503 Da; putative annotation: N/A; putative formula: C39H30N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1371.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_GA11_01_8459:scan:323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332480", "EXTRACTSCAN": "10941", "SCANS": "10941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-0495003000-254540baae416f37048b"}, "peaks": [[89.024902, 17.0], [95.050301, 18.0], [101.025002, 164.0], [111.008202, 40.0], [113.025597, 11.0], [119.033997, 23.0], [125.026299, 13.0], [127.0401, 170.0], [131.034897, 13.0], [137.059692, 33.0], [139.002594, 21.0], [139.039597, 37.0], [149.025299, 14.0], [153.021805, 16.0], [161.046494, 48.0], [171.029999, 43.0], [179.054901, 124.0], [221.066406, 51.0], [223.060394, 25.0], [259.096985, 227.0], [260.102386, 16.0], [291.088104, 999.0], [292.090302, 80.0], [361.1297, 712.0], [362.134491, 95.0], [363.138611, 14.0], [547.176025, 11.0], [565.173279, 33.0], [685.235107, 476.0], [686.239929, 103.0], [687.244812, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl (1S,4aR,6S,7R,7aS)-4a,7-dihydroxy-6-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (delta mass: 568.1714 Da; putative annotation: N/A; putative formula: C30H28N6O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1135.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_RE7_01_8283:scan:330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332481", "EXTRACTSCAN": "10942", "SCANS": "10942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0921060000-88e0486a20fcc25e1838"}, "peaks": [[101.024597, 34.0], [113.022903, 11.0], [117.034401, 34.0], [119.049797, 110.0], [139.0401, 31.0], [143.035202, 17.0], [145.0289, 613.0], [146.032898, 23.0], [163.039703, 588.0], [164.041504, 21.0], [169.050797, 27.0], [179.055893, 18.0], [181.048996, 13.0], [191.035507, 15.0], [197.046097, 12.0], [205.050095, 14.0], [223.061707, 155.0], [241.071899, 148.0], [265.075287, 11.0], [285.077087, 24.0], [303.087585, 37.0], [385.114807, 12.0], [387.1091, 178.0], [388.111115, 29.0], [403.122711, 13.0], [405.121704, 21.0], [567.172913, 999.0], [568.176208, 170.0], [569.178284, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 26.0671 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_E6:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332482", "EXTRACTSCAN": "10943", "SCANS": "10943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9502000000-6f1a442e417a0a19ea8a"}, "peaks": [[56.089699, 22.0], [57.033798, 45.0], [59.010399, 46.0], [59.013199, 794.0], [61.0289, 31.0], [66.797501, 22.0], [71.013298, 600.0], [72.698997, 19.0], [72.992401, 25.0], [73.0289, 43.0], [74.0616, 20.0], [77.479202, 22.0], [84.021004, 35.0], [85.029198, 371.0], [87.0084, 50.0], [89.024101, 999.0], [95.013496, 33.0], [96.0205, 24.0], [97.029404, 88.0], [97.066299, 32.0], [99.008499, 36.0], [101.0242, 412.0], [112.016502, 324.0], [113.024399, 617.0], [113.031799, 41.0], [119.034798, 276.0], [131.035095, 43.0], [137.097198, 191.0], [138.9272, 23.0], [157.108597, 23.0], [179.056, 54.0], [182.419998, 28.0], [211.076401, 47.0], [212.084595, 58.0], [245.097397, 28.0], [261.092712, 74.0], [279.10199, 71.0], [289.086212, 44.0], [307.097412, 220.0], [324.102295, 53.0], [325.107513, 307.0], [369.134399, 310.0], [369.18869, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 163.0245 Da; putative annotation: N/A; putative formula: C4HN7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:3365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332483", "EXTRACTSCAN": "10944", "SCANS": "10944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9270000000-46c6381775c507732af5"}, "peaks": [[57.402802, 10.0], [58.006001, 27.0], [59.013901, 293.0], [60.0172, 104.0], [71.014, 239.0], [72.017303, 106.0], [72.993202, 30.0], [73.028999, 12.0], [82.281097, 11.0], [85.029602, 42.0], [86.033096, 31.0], [89.024498, 218.0], [90.027901, 118.0], [101.024498, 74.0], [102.028, 54.0], [113.024399, 47.0], [114.028, 45.0], [119.035004, 53.0], [120.038498, 45.0], [124.151703, 12.0], [144.038498, 20.0], [175.507202, 13.0], [180.054001, 16.0], [213.821304, 14.0], [213.8423, 29.0], [234.045807, 23.0], [238.507706, 12.0], [252.018295, 21.0], [252.049103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 759.5794 Da; putative annotation: N/A; putative formula: C43H78N5O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1482.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S08:scan:3553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332484", "EXTRACTSCAN": "10945", "SCANS": "10945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0006100900-ecd33f9453f9d4506053"}, "peaks": [[140.011703, 29.0], [160.817703, 13.0], [196.037506, 38.0], [205.195908, 17.0], [239.238693, 19.0], [259.243195, 71.0], [300.945099, 30.0], [300.984314, 30.0], [303.233612, 705.0], [303.273193, 31.0], [304.236603, 36.0], [328.732086, 17.0], [418.271301, 60.0], [436.282715, 134.0], [462.439606, 16.0], [579.76123, 16.0], [722.513672, 999.0], [723.514282, 98.0], [748.532471, 42.0], [1482.074951, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 404.1844 Da; putative annotation: N/A; putative formula: C23H32O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_66068_neg:scan:1628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332485", "EXTRACTSCAN": "10946", "SCANS": "10946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r99-9802010000-0d55efd925a106b5ef5f"}, "peaks": [[54.8465, 107.0], [59.013199, 999.0], [61.618198, 108.0], [71.013298, 599.0], [78.528702, 268.0], [78.533203, 361.0], [85.029099, 143.0], [89.024101, 445.0], [91.956497, 111.0], [94.776199, 136.0], [106.2612, 114.0], [125.024498, 252.0], [137.024399, 551.0], [138.032394, 172.0], [138.647797, 127.0], [151.039902, 176.0], [162.032898, 254.0], [163.039597, 152.0], [177.055603, 299.0], [180.042496, 219.0], [181.0513, 299.0], [195.067093, 380.0], [237.593094, 144.0], [314.109589, 650.0], [314.147186, 287.0], [421.1875, 316.0], [553.229309, 648.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 520.0667 Da; putative annotation: N/A; putative formula: C17H21N4O11PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:5013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332486", "EXTRACTSCAN": "10947", "SCANS": "10947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-89502c87a614e35c5205"}, "peaks": [[44.995201, 25.0], [59.011799, 21.0], [71.011497, 36.0], [73.0271, 41.0], [83.012398, 16.0], [85.025803, 16.0], [87.008301, 53.0], [89.021599, 114.0], [97.027901, 85.0], [101.023201, 190.0], [113.0233, 131.0], [115.040298, 19.0], [119.0327, 64.0], [125.021599, 13.0], [129.016098, 13.0], [131.032104, 16.0], [141.015701, 21.0], [143.033905, 153.0], [147.029694, 20.0], [149.0457, 10.0], [159.030197, 105.0], [161.044601, 999.0], [177.041107, 47.0], [179.053207, 635.0], [189.039001, 10.0], [207.053894, 16.0], [219.048904, 13.0], [225.065506, 10.0], [263.070587, 85.0], [281.087097, 18.0], [291.072693, 22.0], [309.083496, 39.0], [311.10791, 10.0], [339.091705, 95.0], [339.197815, 13.0], [341.105499, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 310.2505 Da; putative annotation: N/A; putative formula: C19H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332487", "EXTRACTSCAN": "10948", "SCANS": "10948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007x-8968000000-0f12c552c5fe04093586"}, "peaks": [[71.014, 391.0], [72.993301, 30.0], [73.029701, 25.0], [83.014397, 117.0], [85.030098, 101.0], [87.009399, 88.0], [89.025101, 522.0], [95.0149, 23.0], [97.467598, 19.0], [101.025398, 319.0], [103.334099, 17.0], [105.9468, 17.0], [113.025703, 289.0], [119.035698, 184.0], [131.035599, 25.0], [143.0345, 79.0], [161.0448, 138.0], [169.515793, 17.0], [178.920898, 19.0], [179.054001, 198.0], [179.949402, 19.0], [181.837296, 19.0], [196.889099, 17.0], [281.248688, 921.0], [281.279602, 32.0], [295.265289, 32.0], [323.098206, 168.0], [323.261292, 24.0], [341.109009, 999.0], [376.984314, 23.0], [399.148712, 19.0], [416.349609, 22.0], [520.674072, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 456.2367 Da; putative annotation: N/A; putative formula: C24H40O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G2_248:scan:1267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332488", "EXTRACTSCAN": "10949", "SCANS": "10949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mvr-9400001000-f984f505771e84e0556b"}, "peaks": [[53.422798, 203.0], [53.444401, 205.0], [53.832699, 205.0], [56.655899, 210.0], [57.538101, 213.0], [59.013, 914.0], [59.7253, 243.0], [71.0131, 999.0], [73.029198, 254.0], [83.511002, 226.0], [85.029099, 268.0], [89.023697, 351.0], [93.174896, 228.0], [96.523399, 243.0], [101.0242, 766.0], [113.024399, 382.0], [125.0243, 384.0], [131.886703, 267.0], [161.044601, 297.0], [163.296204, 285.0], [488.967712, 285.0], [615.284485, 915.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 354.1676 Da; putative annotation: N/A; putative formula: C18H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_A8:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332489", "EXTRACTSCAN": "10950", "SCANS": "10950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9400400000-9fd532443cebd15e27ab"}, "peaks": [[50.1227, 120.0], [56.791, 99.0], [58.006199, 103.0], [59.0131, 709.0], [68.612, 119.0], [71.013397, 222.0], [85.028999, 130.0], [87.545601, 136.0], [89.024498, 384.0], [96.935997, 137.0], [101.024696, 353.0], [112.563797, 118.0], [137.021805, 150.0], [190.328003, 122.0], [191.461197, 126.0], [195.503098, 116.0], [340.819489, 148.0], [443.191101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methylglutaric acid (delta mass: 82.0027 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_17:scan:621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332490", "EXTRACTSCAN": "10951", "SCANS": "10951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-4e00ce632ad95c123e6d"}, "peaks": [[57.033001, 245.0], [59.012199, 55.0], [59.652, 45.0], [66.910301, 40.0], [67.494698, 43.0], [73.2976, 93.0], [82.848099, 44.0], [97.1642, 53.0], [99.043602, 492.0], [101.023201, 72.0], [116.430397, 48.0], [118.775803, 46.0], [121.025497, 120.0], [131.915802, 55.0], [139.036606, 66.0], [142.600006, 48.0], [161.044601, 999.0], [161.178299, 49.0], [183.013306, 115.0], [183.027695, 107.0], [234.452698, 50.0], [243.197296, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 38.976 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:9639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332491", "EXTRACTSCAN": "10952", "SCANS": "10952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7879000000-d2fd33894af8a1bacd95"}, "peaks": [[50.471001, 87.0], [53.3013, 100.0], [77.699402, 126.0], [78.4422, 114.0], [80.254402, 118.0], [83.049896, 711.0], [91.912102, 268.0], [91.914902, 190.0], [93.4729, 100.0], [94.183998, 108.0], [95.051102, 112.0], [100.277, 130.0], [109.029602, 662.0], [109.191299, 119.0], [119.756699, 139.0], [121.029701, 643.0], [139.820999, 117.0], [147.045593, 134.0], [164.193298, 121.0], [203.299698, 136.0], [205.0867, 720.0], [215.1521, 124.0], [236.160507, 158.0], [237.1138, 334.0], [247.276505, 127.0], [268.332886, 116.0], [279.53891, 126.0], [280.886597, 118.0], [334.226501, 140.0], [334.723785, 162.0], [356.023712, 134.0], [359.150299, 999.0], [360.152496, 569.0], [361.157196, 171.0], [386.081085, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Allopurinol riboside (delta mass: 59.9562 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_5_HILICneg:scan:7190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332492", "EXTRACTSCAN": "10953", "SCANS": "10953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0791000000-0196ec21a099cf62e05b"}, "peaks": [[135.031494, 923.0], [174.615097, 29.0], [237.010498, 30.0], [242.987396, 26.0], [267.073914, 999.0], [269.081909, 43.0], [306.981415, 27.0], [327.036499, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one (delta mass: 68.9905 Da; putative annotation: N/A; putative formula: CN3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:10786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332493", "EXTRACTSCAN": "10954", "SCANS": "10954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-4496000000-11b240bdf6adab85bd9d"}, "peaks": [[55.1586, 31.0], [60.2407, 28.0], [66.360001, 28.0], [67.631401, 36.0], [69.977097, 35.0], [78.1548, 29.0], [80.125999, 28.0], [80.444901, 34.0], [83.049698, 581.0], [84.053398, 37.0], [84.130798, 32.0], [87.618103, 31.0], [91.468399, 36.0], [92.188301, 38.0], [93.034302, 60.0], [105.475998, 31.0], [114.457901, 41.0], [121.029404, 331.0], [122.032799, 48.0], [126.801498, 33.0], [148.356003, 34.0], [158.802795, 33.0], [159.245804, 36.0], [161.454498, 34.0], [169.014496, 46.0], [174.955505, 40.0], [175.341095, 45.0], [175.462494, 36.0], [180.256104, 44.0], [182.622894, 32.0], [189.091995, 83.0], [192.069199, 37.0], [201.479401, 35.0], [205.0867, 248.0], [206.090393, 57.0], [211.0737, 283.0], [212.077499, 78.0], [215.775406, 40.0], [227.068695, 999.0], [227.490906, 37.0], [228.071899, 206.0], [229.145004, 87.0], [283.837494, 43.0], [296.597687, 44.0], [311.128693, 272.0], [312.132385, 191.0], [333.110901, 727.0], [334.11441, 328.0], [335.116486, 74.0], [358.082001, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 9.9009 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "144.921000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048281TP60_3Lneg_P2b9_01_14332:scan:1843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332494", "EXTRACTSCAN": "10955", "SCANS": "10955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8900000000-5bc940ed52486c36a936"}, "peaks": [[50.003799, 207.0], [50.1926, 57.0], [61.8009, 85.0], [61.9884, 401.0], [62.2029, 85.0], [62.416, 127.0], [71.246399, 42.0], [72.283401, 42.0], [72.840103, 42.0], [73.221603, 42.0], [83.930702, 565.0], [84.194298, 85.0], [84.276497, 75.0], [86.304604, 85.0], [99.925301, 485.0], [100.073502, 113.0], [100.153702, 47.0], [100.574097, 42.0], [100.932602, 999.0], [101.090103, 123.0], [101.124702, 118.0], [101.933701, 174.0], [102.667603, 42.0], [102.9384, 207.0], [102.970703, 151.0], [106.630203, 85.0], [117.014397, 353.0], [140.740295, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 139.0617 Da; putative annotation: N/A; putative formula: C3H5N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample5_1295_SN_1LNEG:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332495", "EXTRACTSCAN": "10956", "SCANS": "10956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-2921000000-0c1a6bbbee182cdd4571"}, "peaks": [[65.120598, 79.0], [65.206001, 76.0], [74.023697, 206.0], [86.023804, 122.0], [87.054901, 84.0], [96.959099, 109.0], [99.055, 147.0], [105.050797, 122.0], [125.060303, 89.0], [128.034393, 588.0], [143.045197, 999.0], [145.061401, 86.0], [154.0681, 86.0], [160.007202, 210.0], [171.656204, 80.0], [177.032806, 145.0], [179.046707, 165.0], [185.0578, 82.0], [210.088196, 161.0], [254.078506, 235.0], [272.089203, 274.0], [306.076904, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetylamino-6-amino-3-methyluracil (delta mass: 172.052 Da; putative annotation: N/A; putative formula: C11H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:4358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332496", "EXTRACTSCAN": "10957", "SCANS": "10957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-86cf0da1f9d006b64cb8"}, "peaks": [[72.043701, 131.0], [72.044296, 271.0], [72.044899, 417.0], [72.045502, 409.0], [72.045998, 262.0], [72.0466, 126.0], [79.9571, 59.0], [85.039497, 90.0], [85.040199, 144.0], [85.040901, 150.0], [85.041702, 99.0], [98.035103, 80.0], [98.036003, 96.0], [98.036903, 71.0], [100.038002, 93.0], [100.039001, 197.0], [100.039902, 308.0], [100.040901, 308.0], [100.041801, 197.0], [100.042801, 93.0], [127.047501, 82.0], [127.048798, 205.0], [127.050201, 338.0], [127.051598, 382.0], [127.052902, 267.0], [127.054298, 143.0], [140.042892, 53.0], [140.044403, 107.0], [140.046005, 162.0], [140.047607, 156.0], [140.049103, 99.0], [154.057404, 63.0], [154.059204, 134.0], [154.061096, 209.0], [154.062897, 209.0], [154.064697, 135.0], [154.066498, 65.0], [171.0354, 50.0], [171.037506, 128.0], [171.039597, 211.0], [171.041794, 249.0], [171.0439, 177.0], [171.046005, 96.0], [197.060501, 180.0], [197.063095, 494.0], [197.065704, 831.0], [197.068298, 999.0], [197.070999, 728.0], [197.073593, 408.0], [197.076202, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309278 Flavone base + 3O, 2MeO, O-Hex (delta mass: 494.1259 Da; putative annotation: N/A; putative formula: C23H28O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E7_GE7_01_3046:scan:262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332497", "EXTRACTSCAN": "10958", "SCANS": "10958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0029400000-fb82bf37771546d17504"}, "peaks": [[133.029694, 31.0], [136.986603, 16.0], [139.003296, 25.0], [164.981598, 45.0], [166.995102, 10.0], [180.003601, 36.0], [181.009796, 17.0], [195.031403, 20.0], [201.020493, 21.0], [253.011307, 10.0], [255.029297, 17.0], [261.044098, 32.0], [271.023712, 22.0], [281.014008, 18.0], [285.041412, 24.0], [299.018585, 394.0], [300.023499, 41.0], [313.034698, 55.0], [314.043213, 327.0], [315.047089, 74.0], [328.05661, 84.0], [329.065887, 999.0], [330.069, 182.0], [331.070587, 22.0], [353.069, 38.0], [371.077087, 32.0], [461.073792, 15.0], [476.087585, 14.0], [491.120209, 682.0], [492.12149, 219.0], [493.130707, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381247-01!3-ethenyl-4-[2-(3,4,5-trihydroxybenzoyl)oxyethyl]-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid (delta mass: 528.1438 Da; putative annotation: N/A; putative formula: C32H32O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1055.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_RG5_01_3187:scan:181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332498", "EXTRACTSCAN": "10959", "SCANS": "10959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0901070000-7933def6cc5862a0ea6b"}, "peaks": [[99.0084, 10.0], [101.043602, 11.0], [103.625198, 13.0], [107.011497, 27.0], [119.035896, 17.0], [121.066803, 23.0], [123.0075, 15.0], [125.024597, 206.0], [132.866699, 25.0], [143.036407, 17.0], [151.074905, 32.0], [161.036606, 17.0], [169.013794, 951.0], [169.086304, 43.0], [170.020401, 24.0], [195.067596, 21.0], [251.049805, 15.0], [295.045502, 14.0], [303.088196, 12.0], [321.096497, 48.0], [375.130798, 169.0], [376.141388, 12.0], [527.140625, 999.0], [528.141113, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 262.1205 Da; putative annotation: N/A; putative formula: C15H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332499", "EXTRACTSCAN": "10960", "SCANS": "10960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fu-2900100000-49aad378140160243c35"}, "peaks": [[50.2141, 40.0], [53.884499, 44.0], [53.887199, 47.0], [57.132999, 39.0], [59.0135, 125.0], [62.523899, 40.0], [66.985603, 38.0], [71.013702, 114.0], [72.992798, 208.0], [75.008698, 57.0], [78.651901, 48.0], [85.029503, 262.0], [89.0243, 162.0], [101.024498, 72.0], [103.003601, 162.0], [113.024399, 925.0], [115.039902, 440.0], [129.019501, 107.0], [129.1035, 87.0], [130.087097, 328.0], [131.034805, 120.0], [133.013702, 85.0], [139.161697, 61.0], [157.014297, 65.0], [162.593903, 63.0], [163.076996, 252.0], [175.0242, 283.0], [193.0354, 999.0], [193.052002, 97.0], [194.118195, 57.0], [205.806305, 54.0], [217.123199, 80.0], [243.197006, 57.0], [387.237701, 81.0], [411.336304, 67.0], [455.322906, 597.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 340.0897 Da; putative annotation: N/A; putative formula: C8H17N6O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:6611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332500", "EXTRACTSCAN": "10961", "SCANS": "10961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0403-2930010000-188cf6657e25d77ea9e6"}, "peaks": [[55.038101, 58.0], [55.3013, 49.0], [55.722099, 54.0], [57.058601, 56.0], [59.013599, 115.0], [71.013802, 65.0], [72.992996, 67.0], [75.008797, 66.0], [79.9618, 59.0], [83.013199, 58.0], [85.029297, 180.0], [99.008797, 84.0], [103.003502, 81.0], [112.985603, 105.0], [113.0243, 999.0], [133.014694, 66.0], [154.995697, 182.0], [157.013901, 73.0], [157.102295, 276.0], [163.307999, 66.0], [166.229294, 64.0], [175.024597, 606.0], [193.035095, 856.0], [203.108398, 230.0], [215.017502, 237.0], [266.613403, 74.0], [271.096405, 420.0], [277.123688, 245.0], [334.869385, 80.0], [379.139587, 171.0], [447.128601, 100.0], [447.296692, 81.0], [504.21579, 85.0], [515.286316, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 476.1684 Da; putative annotation: N/A; putative formula: C24H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332501", "EXTRACTSCAN": "10962", "SCANS": "10962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3902000000-61a32cfcf67c7290a06d"}, "peaks": [[51.619999, 47.0], [57.353401, 41.0], [59.013599, 90.0], [59.209301, 35.0], [62.899399, 37.0], [75.008598, 68.0], [81.096703, 45.0], [85.029404, 217.0], [89.313797, 50.0], [92.062401, 62.0], [95.013702, 45.0], [99.008598, 97.0], [103.003799, 64.0], [113.024399, 999.0], [129.019608, 66.0], [134.037094, 49.0], [148.923492, 47.0], [149.060699, 270.0], [175.024994, 358.0], [190.343506, 48.0], [265.11911, 96.0], [325.093597, 430.0], [385.17041, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 248.2477 Da; putative annotation: N/A; putative formula: C18H32)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_QC_Pool_L_046_NEG_16Mar17_Lola-WCSH7906:scan:968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332502", "EXTRACTSCAN": "10963", "SCANS": "10963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0943200000-6c314392b9cd5d9366a6"}, "peaks": [[127.182899, 12.0], [131.145294, 71.0], [147.158005, 140.0], [164.0634, 999.0], [185.262405, 11.0], [266.316406, 103.0], [267.29361, 15.0], [275.274811, 11.0], [282.433685, 62.0], [294.354095, 101.0], [298.318787, 293.0], [299.196899, 75.0], [300.267487, 86.0], [301.383301, 15.0], [316.195587, 13.0], [328.101807, 16.0], [338.096405, 19.0], [345.133209, 22.0], [348.145203, 33.0], [356.535706, 11.0], [369.085907, 11.0], [370.269104, 54.0], [372.130188, 17.0], [385.541809, 13.0], [386.473206, 111.0], [394.198486, 20.0], [395.219788, 11.0], [397.400085, 23.0], [398.526886, 15.0], [411.272186, 47.0], [412.305298, 37.0], [413.301514, 12.0], [429.708313, 23.0], [430.514191, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 415.1267 Da; putative annotation: N/A; putative formula: C21H21NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_H5:scan:1126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332503", "EXTRACTSCAN": "10964", "SCANS": "10964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9840000000-a78bf4392f190a613846"}, "peaks": [[56.688702, 47.0], [58.5289, 58.0], [59.013199, 326.0], [62.5177, 61.0], [71.013199, 608.0], [73.0289, 74.0], [73.347, 53.0], [89.023903, 999.0], [91.916, 108.0], [93.034302, 172.0], [101.0243, 181.0], [102.718102, 52.0], [113.024498, 95.0], [113.681396, 75.0], [121.029297, 153.0], [125.0242, 336.0], [131.035004, 267.0], [137.0242, 831.0], [149.0457, 230.0], [150.975098, 51.0], [179.035706, 83.0], [191.056396, 134.0], [201.904007, 62.0], [227.071594, 784.0], [233.065002, 82.0], [281.067505, 103.0], [285.815704, 79.0], [293.088501, 214.0], [413.109711, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 538.2625 Da; putative annotation: N/A; putative formula: C22H30N14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "879.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332504", "EXTRACTSCAN": "10965", "SCANS": "10965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-2904200000-e9bd512a3808430af321"}, "peaks": [[71.012802, 155.0], [73.028503, 14.0], [83.012802, 62.0], [85.028503, 32.0], [87.007698, 328.0], [89.023399, 248.0], [95.012802, 19.0], [97.028503, 12.0], [101.023399, 201.0], [113.0233, 295.0], [115.039101, 12.0], [115.075401, 851.0], [119.033897, 113.0], [125.023201, 21.0], [129.018295, 24.0], [129.091095, 407.0], [131.033997, 32.0], [139.075394, 85.0], [141.018204, 38.0], [143.033997, 107.0], [149.044601, 18.0], [157.086105, 115.0], [159.029404, 12.0], [161.044601, 163.0], [179.055298, 183.0], [187.096695, 22.0], [205.107193, 23.0], [217.107803, 40.0], [277.129303, 26.0], [303.504211, 14.0], [323.097809, 374.0], [341.108185, 999.0], [439.181396, 791.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 522.3212 Da; putative annotation: N/A; putative formula: C23H42N10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332505", "EXTRACTSCAN": "10966", "SCANS": "10966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9400101000-a8288ade3ffdc9ee183b"}, "peaks": [[59.012901, 999.0], [71.012901, 218.0], [73.028603, 127.0], [78.958099, 13.0], [81.033699, 10.0], [83.012901, 25.0], [85.028702, 121.0], [87.007797, 63.0], [89.023598, 100.0], [95.0131, 14.0], [96.968697, 20.0], [97.028503, 29.0], [99.007797, 41.0], [101.023598, 235.0], [103.0392, 59.0], [109.028397, 14.0], [113.023598, 171.0], [115.039703, 10.0], [119.034203, 58.0], [125.023598, 22.0], [127.0392, 36.0], [143.034302, 40.0], [145.049393, 15.0], [159.029205, 38.0], [161.044998, 224.0], [163.061005, 42.0], [192.042007, 18.0], [217.3508, 21.0], [278.167694, 11.0], [303.499512, 11.0], [449.291412, 19.0], [467.301514, 280.0], [467.339294, 15.0], [509.314087, 28.0], [595.349976, 68.0], [613.307129, 15.0], [613.360474, 266.0], [655.370178, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 216.0388 Da; putative annotation: N/A; putative formula: C9H15P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:4145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332506", "EXTRACTSCAN": "10967", "SCANS": "10967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-8962000000-c2be51a4b59e679c23f3"}, "peaks": [[54.0802, 51.0], [57.033501, 82.0], [61.418499, 45.0], [64.545197, 45.0], [66.666801, 45.0], [77.138603, 47.0], [78.767303, 45.0], [82.616798, 43.0], [84.0205, 49.0], [85.028397, 999.0], [124.663101, 45.0], [128.473907, 57.0], [135.2798, 48.0], [141.015503, 54.0], [147.029007, 255.0], [161.0233, 273.0], [161.9086, 54.0], [167.013, 48.0], [179.034103, 189.0], [189.015701, 46.0], [191.018707, 512.0], [201.0159, 268.0], [213.000702, 373.0], [215.031906, 112.0], [216.898193, 83.0], [231.011505, 202.0], [248.985596, 97.0], [303.500488, 91.0], [314.396515, 53.0], [331.043488, 171.0], [363.069794, 61.0], [407.0065, 60.0], [407.060608, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 185.0686 Da; putative annotation: N/A; putative formula: C8H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:1362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332507", "EXTRACTSCAN": "10968", "SCANS": "10968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3911000000-96afc33cf380e7acc359"}, "peaks": [[58.029499, 71.0], [59.0135, 510.0], [71.013702, 352.0], [72.659599, 83.0], [89.0243, 934.0], [100.040298, 841.0], [101.024399, 610.0], [101.412598, 73.0], [112.040398, 477.0], [113.0242, 211.0], [119.034897, 344.0], [124.0401, 193.0], [125.024399, 73.0], [128.035294, 999.0], [143.034698, 86.0], [154.051498, 261.0], [166.050995, 227.0], [179.055893, 113.0], [184.061203, 849.0], [202.072296, 825.0], [260.6875, 104.0], [351.019806, 97.0], [364.125092, 886.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 346.2143 Da; putative annotation: N/A; putative formula: C21H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332508", "EXTRACTSCAN": "10969", "SCANS": "10969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6908000000-0c9c4ecfac4e45ffceba"}, "peaks": [[71.0121, 106.0], [71.0485, 118.0], [72.991501, 20.0], [73.027802, 14.0], [75.006897, 50.0], [83.0485, 15.0], [85.027802, 316.0], [87.007103, 29.0], [89.023102, 19.0], [95.012199, 96.0], [99.007004, 93.0], [103.002197, 48.0], [109.0644, 44.0], [111.080002, 32.0], [113.022797, 437.0], [115.002296, 24.0], [117.017998, 25.0], [123.043404, 15.0], [123.080002, 15.0], [125.095596, 21.0], [129.018097, 12.0], [134.072205, 15.0], [135.080505, 19.0], [137.095901, 71.0], [139.001099, 11.0], [147.0802, 14.0], [149.095993, 218.0], [151.0392, 21.0], [151.0755, 12.0], [151.111298, 11.0], [157.014008, 13.0], [163.111603, 29.0], [165.127106, 20.0], [175.023697, 111.0], [175.111694, 15.0], [192.078506, 58.0], [205.158997, 17.0], [217.158005, 15.0], [229.159698, 12.0], [245.191101, 22.0], [301.217712, 187.0], [345.207092, 999.0], [489.213013, 19.0], [521.241699, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 227.1526 Da; putative annotation: N/A; putative formula: C12H21NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "664.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332509", "EXTRACTSCAN": "10970", "SCANS": "10970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0910700000-a7349299c7c4eca80e8d"}, "peaks": [[93.032898, 18.0], [98.023102, 13.0], [107.048599, 97.0], [111.054802, 15.0], [112.026299, 18.0], [121.027901, 11.0], [127.049698, 61.0], [133.028, 24.0], [140.021301, 204.0], [155.044907, 705.0], [156.031799, 12.0], [161.0345, 47.0], [169.039795, 19.0], [178.086197, 10.0], [192.065796, 49.0], [226.144104, 13.0], [245.092804, 68.0], [263.104187, 17.0], [275.115204, 33.0], [285.099792, 11.0], [301.094391, 14.0], [329.088715, 32.0], [437.146698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine Monophosphate (delta mass: 82.0029 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_4_2:scan:1839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332510", "EXTRACTSCAN": "10971", "SCANS": "10971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1209000000-c85019bf8df48c71e53a"}, "peaks": [[78.958397, 202.0], [96.969498, 50.0], [134.046295, 294.0], [138.980896, 35.0], [150.9814, 26.0], [211.001495, 70.0], [214.969604, 13.0], [346.056885, 999.0], [368.035614, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 780.3563 Da; putative annotation: N/A; putative formula: C52H48N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332511", "EXTRACTSCAN": "10972", "SCANS": "10972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nvr-8910000000-e49a99eb25d2047ca664"}, "peaks": [[53.9445, 15.0], [55.017601, 21.0], [57.0331, 32.0], [59.012402, 999.0], [71.012398, 969.0], [73.028099, 191.0], [73.650101, 16.0], [81.033203, 45.0], [81.355797, 17.0], [83.012604, 75.0], [85.027901, 238.0], [87.007202, 119.0], [89.022903, 860.0], [95.012497, 77.0], [97.028, 64.0], [99.007401, 106.0], [99.0438, 36.0], [101.022903, 959.0], [109.028297, 35.0], [111.007401, 48.0], [112.341103, 22.0], [113.023003, 758.0], [115.038696, 20.0], [119.0336, 382.0], [125.023102, 400.0], [126.054497, 18.0], [126.064697, 20.0], [127.038803, 173.0], [131.0336, 94.0], [137.023193, 22.0], [139.0392, 28.0], [141.018204, 35.0], [141.054001, 20.0], [143.033905, 246.0], [145.049606, 62.0], [146.6922, 21.0], [149.044601, 37.0], [159.029404, 46.0], [161.044495, 431.0], [179.055298, 292.0], [203.055603, 98.0], [221.066498, 147.0], [227.054001, 19.0], [230.8918, 19.0], [233.066498, 19.0], [245.067902, 111.0], [263.075897, 56.0], [305.086304, 25.0], [323.098114, 73.0], [369.206085, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 700.3663 Da; putative annotation: N/A; putative formula: C48H48N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:2151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332512", "EXTRACTSCAN": "10973", "SCANS": "10973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9600000000-9a0ce425243c813486a0"}, "peaks": [[57.0331, 25.0], [58.004501, 19.0], [59.012402, 999.0], [71.012398, 380.0], [72.991699, 66.0], [73.028, 307.0], [80.908501, 15.0], [81.033096, 38.0], [83.012497, 42.0], [83.048897, 52.0], [84.068497, 14.0], [85.028, 278.0], [87.007202, 151.0], [87.043701, 59.0], [89.023003, 288.0], [91.863701, 21.0], [97.027901, 27.0], [99.007301, 29.0], [99.0438, 70.0], [101.023102, 320.0], [103.038498, 174.0], [105.989197, 15.0], [109.028198, 77.0], [113.022903, 53.0], [115.038803, 213.0], [119.033897, 82.0], [121.824501, 17.0], [124.905502, 14.0], [125.023102, 45.0], [126.0308, 25.0], [127.038696, 236.0], [131.0336, 247.0], [131.203506, 16.0], [143.033707, 327.0], [145.049606, 200.0], [147.455505, 17.0], [163.060196, 138.0], [205.070908, 216.0], [206.287704, 17.0], [367.904999, 16.0], [383.244202, 42.0], [479.269714, 19.0], [529.299622, 46.0], [675.359619, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 204.0761 Da; putative annotation: N/A; putative formula: C8H8N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:5615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332513", "EXTRACTSCAN": "10974", "SCANS": "10974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190100000-0c58331bc193374be891"}, "peaks": [[104.9524, 26.0], [125.023102, 24.0], [137.023499, 12.0], [165.091003, 51.0], [181.086395, 46.0], [195.065704, 16.0], [209.081497, 999.0], [221.081696, 420.0], [240.929596, 16.0], [355.11911, 17.0], [369.134186, 41.0], [413.197815, 75.0], [427.213104, 215.0], [439.215515, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leupeptin (delta mass: 215.041 Da; putative annotation: N/A; putative formula: C5H9N7O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "640.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SPC-WM_n:scan:408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332514", "EXTRACTSCAN": "10975", "SCANS": "10975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0156900000-78fc9dd86b902b8765fd"}, "peaks": [[115.530197, 33.0], [122.9533, 36.0], [154.086899, 55.0], [173.007095, 95.0], [208.133804, 131.0], [220.404907, 44.0], [223.181198, 57.0], [228.170898, 54.0], [237.091904, 88.0], [252.176804, 37.0], [267.170288, 93.0], [270.192993, 112.0], [280.766388, 33.0], [284.196808, 61.0], [305.048615, 42.0], [338.998505, 39.0], [341.256104, 83.0], [383.269196, 641.0], [408.262085, 68.0], [425.287598, 999.0], [495.7836, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutamine (delta mass: 129.0437 Da; putative annotation: N/A; putative formula: C6H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_182NEG:scan:545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332515", "EXTRACTSCAN": "10976", "SCANS": "10976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0910000000-8d5d3ea1d06ac6d0efe8"}, "peaks": [[50.798401, 112.0], [54.539902, 91.0], [67.026199, 100.0], [82.5494, 91.0], [101.072601, 115.0], [104.090797, 113.0], [112.948601, 86.0], [127.052299, 600.0], [128.036194, 990.0], [135.232605, 101.0], [145.062897, 999.0], [147.769806, 98.0], [172.373703, 93.0], [173.473099, 304.0], [189.4039, 100.0], [194.094299, 148.0], [204.245499, 95.0], [238.085297, 209.0], [253.656494, 99.0], [256.096588, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 296.1989 Da; putative annotation: N/A; putative formula: C17H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:5500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332516", "EXTRACTSCAN": "10977", "SCANS": "10977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200200000-4ba93de0afca08ab8b05"}, "peaks": [[52.357201, 25.0], [52.359299, 42.0], [55.017502, 44.0], [57.0331, 119.0], [59.010101, 33.0], [59.012501, 333.0], [62.760601, 25.0], [71.012398, 480.0], [72.991699, 198.0], [73.027603, 28.0], [75.003304, 51.0], [75.007301, 671.0], [81.069298, 46.0], [83.525101, 32.0], [85.023003, 53.0], [85.028, 663.0], [87.007301, 170.0], [87.372002, 27.0], [89.022797, 105.0], [95.012497, 65.0], [99.0075, 137.0], [103.001701, 35.0], [113.015602, 51.0], [113.022903, 479.0], [115.002701, 29.0], [116.009804, 79.0], [117.018097, 62.0], [129.018204, 35.0], [157.012405, 31.0], [163.769302, 30.0], [230.972, 37.0], [295.191315, 221.0], [346.550507, 32.0], [353.196014, 66.0], [471.163391, 33.0], [471.222809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lariciresinol (delta mass: 208.0584 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run640:scan:1449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332517", "EXTRACTSCAN": "10978", "SCANS": "10978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0129020000-54aec7d9e0b5a0b67e41"}, "peaks": [[107.050301, 12.0], [109.029503, 117.0], [123.045197, 15.0], [151.0401, 11.0], [159.045197, 90.0], [161.045593, 12.0], [167.035004, 14.0], [173.060806, 70.0], [189.055801, 67.0], [190.063705, 10.0], [191.071396, 42.0], [202.078796, 50.0], [202.095703, 12.0], [203.071396, 43.0], [221.045395, 10.0], [241.050705, 120.0], [255.066406, 94.0], [256.074188, 11.0], [269.082092, 13.0], [295.097504, 17.0], [296.105499, 10.0], [299.09259, 90.0], [313.108185, 215.0], [327.124115, 13.0], [329.103088, 120.0], [343.118988, 49.0], [344.126495, 700.0], [359.149994, 999.0], [359.172089, 12.0], [405.082886, 14.0], [521.202881, 460.0], [567.135315, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 71.9852 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332518", "EXTRACTSCAN": "10979", "SCANS": "10979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01sr-4920000000-642e66ad6ad7635dff63"}, "peaks": [[59.012402, 167.0], [59.409302, 33.0], [61.9869, 87.0], [68.381699, 26.0], [69.8395, 31.0], [71.012398, 260.0], [72.256401, 26.0], [72.900703, 25.0], [73.028099, 82.0], [74.366898, 28.0], [78.957703, 793.0], [82.558701, 26.0], [85.028, 52.0], [89.023102, 184.0], [96.9683, 148.0], [97.232201, 28.0], [101.023003, 119.0], [110.924698, 444.0], [110.983902, 289.0], [112.683601, 32.0], [120.9534, 124.0], [122.950996, 43.0], [134.235992, 35.0], [137.944397, 58.0], [138.9198, 754.0], [139.921097, 88.0], [148.948502, 114.0], [154.896194, 44.0], [154.914795, 97.0], [163.060501, 41.0], [178.959595, 96.0], [181.054901, 51.0], [181.070908, 999.0], [182.074005, 67.0], [183.931, 46.0], [185.021103, 290.0], [192.976303, 32.0], [198.905502, 146.0], [216.870697, 477.0], [216.905701, 47.0], [217.872101, 49.0], [234.846298, 29.0], [234.881897, 398.0], [235.8815, 67.0], [252.894394, 89.0], [252.998001, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5'-monophosphate (delta mass: 370.0221 Da; putative annotation: N/A; putative formula: C12H10N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:1833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332519", "EXTRACTSCAN": "10980", "SCANS": "10980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9108100000-3dde7a2ea05e03affdd8"}, "peaks": [[78.957497, 847.0], [78.970497, 17.0], [96.968002, 331.0], [135.029495, 85.0], [138.978394, 18.0], [150.978607, 42.0], [173.964706, 16.0], [192.988693, 28.0], [210.999603, 101.0], [294.93689, 11.0], [312.948395, 47.0], [346.053802, 48.0], [347.037292, 999.0], [348.039886, 38.0], [369.019287, 60.0], [448.985107, 150.0], [449.982391, 11.0], [717.069275, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 157.9877 Da; putative annotation: N/A; putative formula: C6H8O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL44:scan:704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332520", "EXTRACTSCAN": "10981", "SCANS": "10981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2910000000-3b9e94c047b66380cb34"}, "peaks": [[61.9893, 270.0], [68.996902, 190.0], [91.055901, 136.0], [115.042503, 184.0], [137.044907, 134.0], [150.056305, 874.0], [166.048706, 221.0], [168.067093, 999.0], [178.064499, 152.0], [266.041595, 419.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 129.0424 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_61_11:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332521", "EXTRACTSCAN": "10982", "SCANS": "10982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2920000000-528ab5f07666ff0194a1"}, "peaks": [[51.295799, 22.0], [51.381901, 22.0], [51.426899, 23.0], [58.469601, 21.0], [59.909401, 21.0], [62.580898, 21.0], [68.310402, 86.0], [70.686203, 27.0], [78.957802, 98.0], [79.530899, 20.0], [126.4431, 22.0], [128.0345, 999.0], [146.045197, 406.0], [166.210297, 23.0], [175.007797, 22.0], [195.077194, 56.0], [213.088104, 23.0], [239.067307, 142.0], [257.078094, 118.0], [275.088715, 103.0], [293.038788, 24.0], [300.977203, 22.0], [323.667206, 26.0], [346.055511, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 388.1497 Da; putative annotation: N/A; putative formula: C25H24O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-03-ESIneg_01_30826:scan:2831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332522", "EXTRACTSCAN": "10983", "SCANS": "10983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q29-0911040000-c9221218d9ebaabdc9f6"}, "peaks": [[75.010696, 119.0], [107.013496, 88.0], [107.963097, 50.0], [108.021599, 98.0], [109.0233, 103.0], [123.045097, 431.0], [123.524101, 124.0], [152.012299, 699.0], [152.532303, 53.0], [162.029602, 76.0], [166.0289, 116.0], [167.036301, 724.0], [167.199097, 58.0], [167.266296, 53.0], [167.956696, 50.0], [170.911697, 119.0], [180.963501, 53.0], [181.052902, 288.0], [184.914902, 50.0], [185.144394, 71.0], [185.683304, 93.0], [204.042892, 169.0], [211.324905, 58.0], [269.977509, 76.0], [299.091888, 129.0], [312.106415, 154.0], [343.117889, 134.0], [372.126892, 103.0], [373.128387, 242.0], [382.115295, 53.0], [511.197815, 86.0], [512.941772, 63.0], [525.168274, 136.0], [526.279907, 124.0], [554.283081, 83.0], [554.63678, 53.0], [555.189392, 999.0], [555.248901, 63.0], [555.352112, 81.0], [555.381775, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 71.0009 Da; putative annotation: N/A; putative formula: C2HNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332523", "EXTRACTSCAN": "10984", "SCANS": "10984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-c1446a8eba8b98dc508c"}, "peaks": [[92.048897, 48.0], [118.029099, 28.0], [118.065598, 50.0], [120.044098, 75.0], [134.059998, 488.0], [144.045197, 357.0], [148.040695, 17.0], [161.071899, 14.0], [162.055496, 999.0], [171.056, 86.0], [172.040298, 35.0], [189.067093, 55.0], [233.056305, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 30.0112 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_09:scan:423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332524", "EXTRACTSCAN": "10985", "SCANS": "10985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-7c2a455667fb45dcc090"}, "peaks": [[59.014301, 321.0], [94.029404, 30.0], [122.062202, 273.0], [126.038597, 35.0], [137.026505, 72.0], [138.027802, 999.0], [138.056595, 109.0], [150.057602, 322.0], [168.063904, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 626.3469 Da; putative annotation: N/A; putative formula: C37H46N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "819.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_QC_Neg_MS2_rep1:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332525", "EXTRACTSCAN": "10986", "SCANS": "10986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-9804000060-99e79b2c894f52416b1c"}, "peaks": [[59.011902, 22.0], [59.013302, 127.0], [60.3349, 16.0], [69.677498, 115.0], [71.013603, 176.0], [72.990898, 21.0], [72.992897, 174.0], [73.029404, 17.0], [75.008499, 140.0], [85.029503, 249.0], [85.179398, 20.0], [87.008797, 81.0], [89.0243, 37.0], [91.0438, 16.0], [91.046303, 22.0], [95.014, 39.0], [96.874702, 29.0], [99.008904, 107.0], [101.024498, 19.0], [103.003799, 119.0], [110.909698, 15.0], [111.129303, 17.0], [113.024498, 506.0], [115.003799, 31.0], [120.628304, 21.0], [124.522697, 18.0], [127.025398, 17.0], [127.2136, 18.0], [127.2444, 16.0], [129.019608, 22.0], [131.035294, 81.0], [132.963303, 18.0], [175.025208, 155.0], [193.035507, 317.0], [241.193604, 17.0], [289.057495, 26.0], [312.832214, 19.0], [351.057404, 653.0], [471.160004, 23.0], [518.762207, 21.0], [819.382019, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 148.0136 Da; putative annotation: N/A; putative formula: C4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332526", "EXTRACTSCAN": "10987", "SCANS": "10987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-5900000000-d21fd7563bb177e423c7"}, "peaks": [[57.033901, 25.0], [59.013199, 61.0], [69.033997, 26.0], [71.013199, 76.0], [73.0289, 165.0], [78.958603, 108.0], [83.049797, 38.0], [85.029099, 158.0], [87.0084, 456.0], [87.011101, 22.0], [89.024002, 67.0], [93.031303, 22.0], [93.034203, 278.0], [94.037697, 23.0], [96.9599, 35.0], [97.029198, 73.0], [99.008499, 86.0], [99.044899, 46.0], [101.024101, 67.0], [103.040001, 65.0], [105.019203, 17.0], [110.985199, 310.0], [111.045097, 199.0], [113.0243, 54.0], [115.0037, 37.0], [117.019402, 19.0], [119.034897, 18.0], [129.019302, 65.0], [135.029999, 45.0], [137.024307, 96.0], [142.050903, 20.0], [143.035004, 33.0], [147.029999, 23.0], [149.045395, 60.0], [155.034897, 131.0], [157.014008, 46.0], [160.061295, 23.0], [161.045502, 17.0], [173.045303, 999.0], [174.048492, 90.0], [175.024506, 155.0], [175.049301, 18.0], [179.056107, 58.0], [185.021698, 139.0], [191.055801, 68.0], [207.050797, 26.0], [209.066406, 159.0], [210.069107, 16.0], [217.0354, 76.0], [321.046387, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 372.1227 Da; putative annotation: N/A; putative formula: C14H16N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC98:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332527", "EXTRACTSCAN": "10988", "SCANS": "10988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-7901040000-1441bb9dbb9922ef9ef4"}, "peaks": [[52.697701, 23.0], [56.7794, 28.0], [59.012402, 241.0], [60.795799, 31.0], [71.012398, 195.0], [72.991798, 38.0], [75.007202, 121.0], [77.790604, 26.0], [85.027901, 428.0], [87.007301, 64.0], [89.022903, 63.0], [91.905998, 71.0], [95.012497, 158.0], [99.0075, 238.0], [101.593498, 30.0], [103.002403, 41.0], [113.023102, 906.0], [115.001801, 35.0], [117.017998, 143.0], [121.994102, 30.0], [123.007401, 628.0], [175.024094, 185.0], [212.182404, 30.0], [238.048706, 29.0], [245.897797, 28.0], [280.235291, 32.0], [356.091614, 36.0], [371.114288, 384.0], [547.146729, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 179.9391 Da; putative annotation: N/A; putative formula: C2HN2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:ck-480:scan:9149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332528", "EXTRACTSCAN": "10989", "SCANS": "10989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9560000000-979adcb52addcb6c5f96"}, "peaks": [[58.348301, 35.0], [59.014, 697.0], [59.286999, 37.0], [71.014198, 99.0], [73.029701, 227.0], [73.097702, 40.0], [75.517403, 34.0], [85.0298, 142.0], [87.160202, 32.0], [88.1688, 35.0], [89.024803, 59.0], [92.7071, 32.0], [96.442703, 33.0], [97.0298, 75.0], [101.024696, 207.0], [112.985901, 52.0], [127.001701, 71.0], [128.113602, 37.0], [139.978394, 35.0], [141.017502, 64.0], [163.061996, 425.0], [178.904205, 46.0], [211.249695, 38.0], [216.990707, 77.0], [229.610001, 39.0], [260.908508, 35.0], [268.688812, 36.0], [283.119812, 999.0], [302.98941, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 984.3924 Da; putative annotation: N/A; putative formula: C49H64N2O17S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1163.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332529", "EXTRACTSCAN": "10990", "SCANS": "10990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-8920000000-5eafc4c73ba1249ef3be"}, "peaks": [[53.341702, 80.0], [59.012299, 383.0], [69.496696, 107.0], [71.012299, 417.0], [73.027901, 466.0], [78.944603, 99.0], [83.012199, 221.0], [84.772903, 103.0], [85.028099, 132.0], [89.023003, 543.0], [94.498001, 108.0], [96.958603, 190.0], [97.028099, 217.0], [99.0075, 198.0], [101.022903, 999.0], [113.023201, 347.0], [119.033997, 275.0], [125.023697, 217.0], [127.545601, 109.0], [131.033096, 133.0], [143.034195, 241.0], [145.050003, 160.0], [154.070999, 114.0], [161.044495, 623.0], [179.055801, 348.0], [209.953995, 101.0], [219.0858, 131.0], [221.067093, 460.0], [235.309601, 128.0], [255.428802, 125.0], [279.109314, 205.0], [408.550812, 121.0], [588.308899, 118.0], [620.988586, 136.0], [1012.469177, 132.0], [1053.812256, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 198.0505 Da; putative annotation: N/A; putative formula: C13H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098416_n:scan:707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332530", "EXTRACTSCAN": "10991", "SCANS": "10991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-5911000000-2d84707acf98ec71f21a"}, "peaks": [[50.189301, 48.0], [52.769299, 42.0], [52.974899, 48.0], [55.946301, 41.0], [56.358601, 45.0], [57.033199, 47.0], [58.407799, 43.0], [59.012299, 135.0], [71.012299, 180.0], [72.991699, 62.0], [73.027802, 59.0], [75.007301, 105.0], [85.027901, 69.0], [87.007401, 143.0], [97.027802, 65.0], [99.007301, 196.0], [111.538498, 52.0], [121.028702, 62.0], [123.0448, 53.0], [129.018097, 318.0], [129.987793, 60.0], [153.055099, 117.0], [177.0392, 427.0], [179.0345, 84.0], [195.0504, 217.0], [197.0448, 999.0], [239.055496, 134.0], [289.071411, 81.0], [291.412506, 61.0], [299.077698, 90.0], [375.098694, 477.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 279.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S010:scan:10643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332531", "EXTRACTSCAN": "10992", "SCANS": "10992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910100000-9e11f9c253385bed4428"}, "peaks": [[113.023598, 53.0], [134.060501, 117.0], [135.045197, 25.0], [150.017899, 26.0], [160.046097, 36.0], [163.026703, 36.0], [167.032593, 28.0], [175.018707, 75.0], [177.054001, 100.0], [178.050903, 999.0], [179.051804, 184.0], [190.047104, 20.0], [191.070999, 20.0], [192.077698, 93.0], [193.0345, 123.0], [207.1035, 92.0], [209.080093, 154.0], [276.124603, 24.0], [283.114899, 48.0], [453.162903, 30.0], [455.153015, 76.0], [456.157288, 76.0], [457.133606, 91.0], [457.168701, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 646.3365 Da; putative annotation: N/A; putative formula: C46H47OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-B-CC:scan:8433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332532", "EXTRACTSCAN": "10993", "SCANS": "10993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-7900000000-6f8fd5ea853ebfbc8fd3"}, "peaks": [[59.012199, 119.0], [65.866096, 60.0], [67.899803, 73.0], [71.012199, 217.0], [72.991699, 638.0], [73.098099, 65.0], [80.963402, 165.0], [84.245903, 64.0], [85.028, 288.0], [89.022903, 160.0], [89.521004, 81.0], [92.106003, 129.0], [92.112099, 240.0], [94.700798, 89.0], [95.012497, 108.0], [101.023003, 116.0], [103.002296, 166.0], [105.018097, 263.0], [110.6119, 93.0], [113.022903, 999.0], [161.008301, 390.0], [175.0233, 99.0], [193.034698, 803.0], [212.312897, 90.0], [420.679108, 84.0], [532.199829, 88.0], [677.355591, 257.0], [733.349121, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run276:scan:2182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332533", "EXTRACTSCAN": "10994", "SCANS": "10994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0908000000-746b5ceecd39e179bf9e"}, "peaks": [[108.021698, 11.0], [109.029503, 16.0], [123.008797, 13.0], [124.016602, 13.0], [136.016602, 278.0], [137.024506, 68.0], [145.029495, 13.0], [149.060898, 33.0], [151.0401, 609.0], [151.046799, 10.0], [161.045593, 22.0], [163.076508, 13.0], [165.055695, 28.0], [175.076508, 37.0], [176.084396, 27.0], [191.071396, 12.0], [202.078796, 62.0], [202.095901, 10.0], [285.040405, 12.0], [295.097595, 39.0], [310.121185, 56.0], [325.144714, 36.0], [328.131805, 52.0], [343.15509, 999.0], [343.174011, 13.0], [505.208099, 37.0], [505.338806, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-O-Methylinosine (delta mass: 234.076 Da; putative annotation: N/A; putative formula: C10H10N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_09:scan:1006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332534", "EXTRACTSCAN": "10995", "SCANS": "10995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-fef538d24ee1f23e4d64"}, "peaks": [[131.070999, 36.0], [135.030807, 210.0], [194.045395, 11.0], [196.046997, 15.0], [215.049805, 46.0], [221.104095, 19.0], [231.042206, 26.0], [237.103699, 30.0], [237.122803, 26.0], [249.045197, 16.0], [265.099213, 19.0], [265.121307, 32.0], [281.088501, 999.0], [281.119995, 13.0], [515.154114, 12.0], [515.240112, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(Difluoromethoxy)-1H-indole-2-carboxylic acid (delta mass: 59.0082 Da; putative annotation: N/A; putative formula: HN3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_AQ_CCP:scan:1702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332535", "EXTRACTSCAN": "10996", "SCANS": "10996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290000000-3a381ffa94b020eac7b7"}, "peaks": [[157.028503, 29.0], [160.016006, 22.0], [173.022903, 13.0], [181.028595, 198.0], [182.036606, 33.0], [197.023804, 14.0], [198.030899, 95.0], [209.023804, 114.0], [210.032806, 14.0], [211.038803, 14.0], [223.229507, 23.0], [225.019104, 15.0], [226.026703, 999.0], [241.014801, 33.0], [241.050507, 123.0], [242.020905, 21.0], [257.043396, 49.0], [270.015808, 34.0], [285.040497, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 338.0876 Da; putative annotation: N/A; putative formula: C14H10N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:2355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332536", "EXTRACTSCAN": "10997", "SCANS": "10997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-da994f74e0fe6f107a93"}, "peaks": [[87.007004, 45.0], [111.006401, 15.0], [113.021797, 22.0], [131.0336, 15.0], [134.060806, 45.0], [147.031296, 15.0], [157.0336, 29.0], [177.038895, 22.0], [178.048203, 999.0], [243.042496, 15.0], [279.234894, 47.0], [314.973389, 15.0], [358.075104, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 204.1152 Da; putative annotation: N/A; putative formula: C13H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332537", "EXTRACTSCAN": "10998", "SCANS": "10998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-0692000000-a2e33b467641f8e4f65f"}, "peaks": [[128.031906, 191.0], [128.033295, 388.0], [128.034607, 594.0], [128.035995, 581.0], [128.037399, 372.0], [128.038803, 177.0], [143.042694, 428.0], [143.044403, 741.0], [143.046005, 976.0], [143.047607, 773.0], [143.049194, 456.0], [160.003403, 194.0], [160.005295, 334.0], [160.007294, 433.0], [160.009201, 337.0], [160.011093, 198.0], [179.042007, 172.0], [179.044296, 286.0], [179.0466, 338.0], [179.048798, 243.0], [203.101593, 164.0], [203.104294, 302.0], [203.107101, 426.0], [203.109802, 368.0], [203.112595, 224.0], [210.084503, 258.0], [210.087402, 378.0], [210.090302, 343.0], [210.093201, 212.0], [237.088104, 348.0], [237.091507, 621.0], [237.095001, 849.0], [237.098404, 703.0], [237.101898, 421.0], [254.069199, 203.0], [254.073105, 399.0], [254.076904, 599.0], [254.080795, 564.0], [254.084595, 354.0], [272.0802, 392.0], [272.084503, 676.0], [272.088715, 883.0], [272.092987, 692.0], [272.09729, 407.0], [288.066315, 207.0], [306.066406, 453.0], [306.071503, 774.0], [306.076599, 999.0], [306.081696, 772.0], [306.086792, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 666.223 Da; putative annotation: N/A; putative formula: C31H38N8O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:58:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332538", "EXTRACTSCAN": "10999", "SCANS": "10999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-4910000000-88b69c0fc57e13f210f0"}, "peaks": [[71.014, 492.0], [72.993401, 15.0], [73.0298, 161.0], [81.035004, 41.0], [83.014297, 118.0], [85.029999, 132.0], [87.009598, 35.0], [89.025101, 335.0], [95.014702, 47.0], [97.030296, 194.0], [99.010002, 19.0], [101.025398, 639.0], [113.025703, 208.0], [115.041199, 54.0], [119.035896, 112.0], [125.025101, 42.0], [131.0354, 107.0], [143.0345, 105.0], [161.044601, 801.0], [179.054398, 999.0], [221.066299, 323.0], [263.076385, 56.0], [281.089203, 18.0], [323.100098, 16.0], [341.109711, 62.0], [383.119812, 183.0], [425.130402, 53.0], [545.174622, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of AVE3295 (delta mass: 135.9755 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "598.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_502:scan:7244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332539", "EXTRACTSCAN": "11000", "SCANS": "11000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-1590800000-a7460c3b7f80366f14af"}, "peaks": [[55.4599, 44.0], [65.869102, 48.0], [66.5979, 61.0], [69.711098, 52.0], [77.266701, 48.0], [100.4487, 43.0], [112.381302, 55.0], [112.985397, 88.0], [116.106598, 48.0], [144.045807, 88.0], [148.842194, 47.0], [157.021606, 51.0], [192.011597, 243.0], [217.076996, 421.0], [235.066696, 333.0], [237.082901, 193.0], [243.489807, 46.0], [259.074585, 127.0], [286.781586, 54.0], [376.062408, 50.0], [432.681, 55.0], [462.129395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 116.0993 Da; putative annotation: N/A; putative formula: C10H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332540", "EXTRACTSCAN": "11001", "SCANS": "11001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ou-4940000000-dde8db804ba5dd584ed9"}, "peaks": [[54.117901, 41.0], [59.012901, 81.0], [63.102901, 37.0], [66.180298, 35.0], [71.012901, 181.0], [75.007797, 366.0], [85.028503, 118.0], [87.007797, 129.0], [89.023598, 70.0], [97.028603, 55.0], [99.007896, 224.0], [104.9618, 48.0], [115.039398, 397.0], [115.075699, 681.0], [129.018494, 379.0], [131.034195, 45.0], [141.0186, 73.0], [157.050903, 41.0], [159.029205, 69.0], [162.068207, 189.0], [177.0401, 376.0], [177.091797, 419.0], [193.084702, 114.0], [203.882996, 44.0], [220.872101, 70.0], [231.139206, 167.0], [248.631393, 42.0], [249.1492, 54.0], [269.366211, 46.0], [293.123993, 999.0], [293.212494, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 388.2253 Da; putative annotation: N/A; putative formula: C23H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:5956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332541", "EXTRACTSCAN": "11002", "SCANS": "11002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n1-9020020000-3e350eb0491b198894f7"}, "peaks": [[50.026501, 146.0], [53.3186, 134.0], [58.4981, 160.0], [59.0126, 999.0], [69.381203, 780.0], [69.3853, 336.0], [71.012398, 442.0], [72.991699, 236.0], [73.028099, 149.0], [78.957703, 228.0], [89.023003, 373.0], [96.777802, 427.0], [96.783203, 151.0], [96.959, 184.0], [139.395401, 167.0], [149.044403, 312.0], [203.430695, 154.0], [217.850098, 158.0], [266.667297, 166.0], [296.014008, 153.0], [298.147186, 180.0], [299.200195, 368.0], [493.35791, 162.0], [519.334412, 195.0], [537.354126, 996.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Glu-Cys (delta mass: 126.1045 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P4_NEG:scan:3912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332542", "EXTRACTSCAN": "11003", "SCANS": "11003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-3920000000-567334f3c53be96dd246"}, "peaks": [[57.033199, 74.0], [70.292, 136.0], [70.296097, 184.0], [86.023399, 145.0], [96.780197, 90.0], [113.096199, 149.0], [120.010803, 158.0], [128.033905, 999.0], [153.065308, 77.0], [171.076294, 400.0], [231.044403, 128.0], [249.054901, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307507 Quercetin 3-O-[2''-O-b-D-glucopyranosyl]-a-L-rhamnopyranoside (delta mass: 57.9565 Da; putative annotation: N/A; putative formula: CO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332543", "EXTRACTSCAN": "11004", "SCANS": "11004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0119004000-1101164dbfefc64323f4"}, "peaks": [[51.4781, 21.0], [59.705399, 21.0], [68.644096, 23.0], [78.0616, 26.0], [88.0737, 23.0], [151.002899, 85.0], [151.039795, 27.0], [159.838501, 25.0], [161.025208, 30.0], [178.998199, 49.0], [255.0298, 67.0], [271.024811, 139.0], [300.027588, 999.0], [301.034302, 469.0], [331.289612, 28.0], [609.145996, 569.0], [609.242126, 28.0], [610.146484, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-mannitol CollisionEnergy:102040 (delta mass: 376.1738 Da; putative annotation: N/A; putative formula: C18H32O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332544", "EXTRACTSCAN": "11005", "SCANS": "11005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-3913010000-f5e46855c98895af41d1"}, "peaks": [[56.5284, 11.0], [58.004601, 39.0], [59.0126, 86.0], [64.487801, 11.0], [69.033203, 19.0], [71.008797, 21.0], [71.012497, 290.0], [72.9916, 33.0], [73.028198, 28.0], [75.536499, 12.0], [77.448303, 10.0], [82.243599, 12.0], [83.012497, 27.0], [85.028297, 103.0], [87.007401, 35.0], [87.0439, 24.0], [89.023201, 318.0], [99.007698, 16.0], [101.023102, 329.0], [113.0233, 132.0], [116.927597, 12.0], [119.033897, 109.0], [123.043999, 18.0], [125.023201, 23.0], [127.039101, 20.0], [131.033798, 31.0], [143.034302, 22.0], [145.049698, 46.0], [145.910904, 15.0], [151.039001, 85.0], [152.042206, 47.0], [153.043198, 19.0], [161.044403, 50.0], [163.060501, 187.0], [165.127808, 37.0], [171.138596, 108.0], [179.055298, 52.0], [181.070801, 217.0], [185.117599, 999.0], [199.133301, 386.0], [205.071594, 84.0], [209.117599, 87.0], [227.128601, 363.0], [239.127502, 17.0], [257.140503, 39.0], [287.149689, 22.0], [325.114014, 935.0], [343.124512, 272.0], [511.240692, 522.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 113.0831 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332545", "EXTRACTSCAN": "11006", "SCANS": "11006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-d5fe045e7cdbc6116ca8"}, "peaks": [[55.023899, 91.0], [57.0014, 10.0], [57.0396, 71.0], [59.016102, 999.0], [59.0294, 47.0], [59.050098, 43.0], [71.014999, 148.0], [71.030098, 35.0], [73.030602, 116.0], [75.010498, 12.0], [81.033096, 28.0], [83.013901, 100.0], [85.030296, 133.0], [85.0439, 58.0], [85.067596, 13.0], [87.010201, 19.0], [87.0457, 35.0], [89.026001, 84.0], [89.057198, 32.0], [95.011597, 13.0], [95.024597, 20.0], [101.023804, 179.0], [113.023003, 80.0], [119.033897, 11.0], [123.079201, 23.0], [130.086502, 354.0], [131.067902, 31.0], [131.094894, 31.0], [133.067307, 24.0], [135.042892, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 17.9667 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332546", "EXTRACTSCAN": "11007", "SCANS": "11007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-1829000000-2c4967d23ac0e60adcc3"}, "peaks": [[85.030502, 22.0], [89.027496, 84.0], [97.029297, 72.0], [99.042198, 48.0], [101.026703, 77.0], [111.044197, 34.0], [113.027397, 73.0], [119.0401, 124.0], [129.021301, 46.0], [131.035904, 162.0], [143.0383, 97.0], [149.045197, 20.0], [150.020294, 20.0], [154.014801, 30.0], [155.043793, 101.0], [161.047607, 328.0], [177.044998, 43.0], [179.056595, 511.0], [203.052994, 17.0], [204.1129, 23.0], [215.049393, 47.0], [221.065704, 180.0], [233.065506, 37.0], [239.060196, 25.0], [265.085388, 79.0], [321.132294, 44.0], [323.103485, 999.0], [323.122711, 15.0], [359.0802, 756.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 58.0054 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "147.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:1068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332547", "EXTRACTSCAN": "11008", "SCANS": "11008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-cfd314d4a468d4b3ddc2"}, "peaks": [[56.442299, 29.0], [57.033699, 135.0], [57.974701, 535.0], [59.009899, 48.0], [59.012901, 999.0], [62.949902, 30.0], [63.623901, 32.0], [71.013, 286.0], [72.9925, 69.0], [75.008202, 248.0], [82.293701, 33.0], [83.013496, 48.0], [85.029099, 59.0], [87.008202, 298.0], [87.8302, 33.0], [89.0243, 97.0], [99.008499, 160.0], [101.023804, 88.0], [103.956802, 248.0], [111.008904, 63.0], [127.074997, 37.0], [129.019501, 71.0], [146.908401, 298.0], [147.029404, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 460.3521 Da; putative annotation: N/A; putative formula: C25H52N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096893_n:scan:2366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332548", "EXTRACTSCAN": "11009", "SCANS": "11009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-6910100000-22cbee4f21af7b831a69"}, "peaks": [[52.258301, 119.0], [59.012501, 823.0], [71.012299, 699.0], [75.897301, 129.0], [82.1763, 159.0], [85.028, 210.0], [89.023003, 999.0], [91.715599, 158.0], [99.2948, 159.0], [101.023201, 311.0], [112.9841, 463.0], [113.022797, 292.0], [115.074997, 197.0], [119.033798, 367.0], [121.028198, 189.0], [122.328697, 157.0], [123.388496, 155.0], [125.095901, 791.0], [171.102203, 554.0], [175.536407, 161.0], [179.055298, 411.0], [187.096603, 473.0], [201.113693, 222.0], [275.936707, 197.0], [295.228607, 240.0], [312.750092, 163.0], [329.233307, 197.0], [459.346008, 352.0], [498.044189, 171.0], [498.767914, 188.0], [639.405029, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 458.3392 Da; putative annotation: N/A; putative formula: C29H46O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097000_n:scan:2029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332549", "EXTRACTSCAN": "11010", "SCANS": "11010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9402201000-5477528a3d0eaeeb89ea"}, "peaks": [[56.735401, 97.0], [58.397099, 109.0], [59.012402, 999.0], [68.248299, 111.0], [71.012199, 926.0], [72.558601, 108.0], [72.991203, 123.0], [73.027901, 171.0], [85.028099, 211.0], [87.006897, 182.0], [89.022797, 522.0], [90.9907, 125.0], [98.0233, 174.0], [101.023102, 794.0], [113.023102, 393.0], [119.033699, 251.0], [147.922104, 131.0], [161.044495, 245.0], [176.168594, 115.0], [293.180786, 167.0], [311.169189, 334.0], [325.184814, 409.0], [373.352295, 131.0], [387.366394, 131.0], [413.343903, 449.0], [431.00769, 130.0], [431.353088, 237.0], [465.852203, 127.0], [517.283325, 143.0], [637.40271, 569.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 342.2048 Da; putative annotation: N/A; putative formula: C19H34OS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097166_n:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332550", "EXTRACTSCAN": "11011", "SCANS": "11011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9801010000-22c8cabc936e71af517c"}, "peaks": [[55.0172, 45.0], [57.033001, 62.0], [59.009701, 32.0], [59.012402, 474.0], [69.033302, 46.0], [71.012299, 881.0], [73.024597, 39.0], [73.028, 405.0], [75.006897, 38.0], [83.012299, 94.0], [85.028, 316.0], [87.007202, 75.0], [87.043404, 33.0], [89.023003, 421.0], [95.012398, 77.0], [97.027901, 65.0], [99.007599, 229.0], [99.043602, 70.0], [101.023003, 999.0], [111.079903, 74.0], [113.023003, 530.0], [115.0382, 72.0], [119.033798, 81.0], [121.027496, 31.0], [123.043404, 42.0], [125.0233, 83.0], [125.0961, 38.0], [129.018204, 38.0], [131.033493, 56.0], [136.745102, 37.0], [143.033905, 69.0], [149.023102, 30.0], [149.044403, 74.0], [155.033493, 38.0], [155.070496, 89.0], [159.028397, 135.0], [161.044495, 577.0], [181.121307, 30.0], [187.097702, 32.0], [197.0448, 94.0], [233.066803, 62.0], [247.964203, 35.0], [282.241394, 35.0], [293.088715, 34.0], [349.298004, 33.0], [353.19751, 430.0], [371.208191, 200.0], [443.174408, 43.0], [485.238892, 259.0], [503.25061, 746.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 44.0836 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2L_IE1_FPool_Neg:scan:2333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332551", "EXTRACTSCAN": "11012", "SCANS": "11012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1980000000-da97b50ef95765d56598"}, "peaks": [[57.034199, 35.0], [59.0135, 28.0], [71.049896, 41.0], [75.008598, 90.0], [79.9571, 43.0], [81.0457, 31.0], [85.065804, 18.0], [87.045303, 13.0], [97.065598, 16.0], [99.101601, 12.0], [115.076401, 17.0], [125.059998, 13.0], [125.096703, 20.0], [134.434296, 11.0], [139.112503, 15.0], [141.001801, 16.0], [141.037399, 17.0], [153.128403, 18.0], [157.065399, 71.0], [157.948898, 12.0], [164.951202, 26.0], [167.050507, 53.0], [167.107697, 25.0], [167.127197, 15.0], [167.143402, 14.0], [169.123901, 13.0], [183.055206, 12.0], [183.138504, 36.0], [184.053207, 13.0], [185.060699, 999.0], [185.118805, 29.0], [185.133896, 14.0], [185.154297, 29.0], [211.134201, 63.0], [228.912399, 87.0], [229.024796, 48.0], [229.051697, 191.0], [229.110107, 208.0], [229.144394, 846.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 120.0206 Da; putative annotation: 4-HYDROXYBENZOIC ACID; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332552", "EXTRACTSCAN": "11013", "SCANS": "11013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5920000000-faf94bf6291949c9d267"}, "peaks": [[55.017502, 24.0], [57.033199, 12.0], [59.012402, 41.0], [61.028099, 18.0], [71.012398, 147.0], [72.991699, 35.0], [73.028099, 264.0], [75.0075, 37.0], [85.028099, 52.0], [89.023003, 40.0], [93.033096, 446.0], [95.012398, 15.0], [99.007301, 50.0], [101.023102, 62.0], [108.019997, 11.0], [113.022903, 13.0], [121.028, 14.0], [123.0438, 15.0], [129.018097, 34.0], [131.0336, 20.0], [133.028107, 16.0], [136.015198, 62.0], [137.023193, 677.0], [149.0233, 13.0], [151.038803, 10.0], [163.060104, 999.0], [193.0495, 11.0], [251.055695, 23.0], [283.049286, 12.0], [283.081909, 431.0], [283.114685, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 324.1032 Da; putative annotation: Lactose; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_21_HILICneg:scan:14515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332553", "EXTRACTSCAN": "11014", "SCANS": "11014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2923030200-4d5d8d3beeaee367ccca"}, "peaks": [[71.014099, 203.0], [88.615196, 129.0], [89.025101, 228.0], [97.0299, 233.0], [101.0243, 645.0], [113.025002, 381.0], [143.035202, 191.0], [147.783707, 156.0], [161.045807, 999.0], [179.056305, 408.0], [221.067596, 640.0], [341.110413, 587.0], [383.12149, 502.0], [425.1362, 163.0], [503.159393, 274.0], [545.169312, 623.0], [587.185181, 328.0], [707.222473, 463.0], [735.972229, 153.0], [792.455811, 133.0], [869.251221, 147.0], [890.764099, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 420.1378 Da; putative annotation: 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside; putative formula: C21H24O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:6967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332554", "EXTRACTSCAN": "11015", "SCANS": "11015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu0-4950410000-8fc172617472ae23f7f8"}, "peaks": [[59.012402, 245.0], [69.272797, 41.0], [71.012497, 70.0], [75.007401, 65.0], [78.957397, 83.0], [85.028, 312.0], [88.465202, 54.0], [95.012299, 104.0], [99.007103, 161.0], [100.901802, 67.0], [101.993301, 53.0], [113.022697, 971.0], [116.971001, 122.0], [117.017197, 59.0], [129.016998, 70.0], [141.015396, 241.0], [152.994202, 138.0], [157.012405, 80.0], [171.1017, 52.0], [175.022705, 265.0], [185.004807, 58.0], [189.134705, 51.0], [220.423401, 82.0], [247.382202, 57.0], [257.080414, 999.0], [267.071594, 64.0], [299.093414, 61.0], [302.000397, 97.0], [371.115387, 79.0], [389.928009, 56.0], [415.101013, 226.0], [433.110687, 818.0], [475.125793, 63.0], [595.162415, 362.0], [595.256226, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_42_st2a_Amb_3h_5ul_ddms2:scan:3239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332555", "EXTRACTSCAN": "11016", "SCANS": "11016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9410000000-1904f67b7135237a88bd"}, "peaks": [[58.003601, 329.0], [59.012798, 848.0], [61.987099, 406.0], [62.116798, 457.0], [65.501503, 307.0], [66.199203, 301.0], [68.955399, 327.0], [69.880402, 361.0], [70.093498, 280.0], [70.321999, 296.0], [71.012703, 804.0], [71.448502, 323.0], [71.484001, 302.0], [72.371002, 302.0], [72.835197, 349.0], [72.991898, 999.0], [75.224701, 318.0], [75.392899, 313.0], [75.787804, 315.0], [78.655998, 301.0], [84.341797, 348.0], [85.028297, 393.0], [89.0233, 466.0], [100.002899, 466.0], [101.0233, 442.0], [109.069298, 329.0], [113.023102, 846.0], [127.488701, 328.0], [135.645996, 332.0], [154.754196, 451.0], [162.264404, 350.0], [162.999802, 410.0], [177.801407, 394.0], [183.090195, 314.0], [191.921707, 439.0], [219.664001, 724.0], [245.589706, 345.0], [247.252502, 370.0], [248.114899, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 226.1934 Da; putative annotation: N/A; putative formula: C14H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332556", "EXTRACTSCAN": "11017", "SCANS": "11017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdr-9664000000-451de3f1a57020fc3a2a"}, "peaks": [[58.004501, 60.0], [59.012501, 506.0], [67.994499, 82.0], [71.012398, 226.0], [72.9916, 55.0], [73.028099, 137.0], [85.028, 123.0], [88.315498, 19.0], [89.017899, 20.0], [89.023003, 254.0], [101.023003, 285.0], [103.038696, 291.0], [119.033699, 162.0], [126.903702, 19.0], [127.038696, 57.0], [132.603302, 17.0], [145.049393, 54.0], [163.060104, 210.0], [225.185394, 999.0], [243.1978, 24.0], [305.627686, 18.0], [389.254395, 657.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 74.036 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E10_NEG:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332557", "EXTRACTSCAN": "11018", "SCANS": "11018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9120000000-3c7634bbe3373b0d7d79"}, "peaks": [[53.118099, 29.0], [55.017399, 33.0], [58.344799, 29.0], [59.012501, 829.0], [70.160599, 109.0], [71.012497, 318.0], [72.991699, 101.0], [73.028198, 999.0], [75.007401, 45.0], [78.957802, 54.0], [85.028198, 47.0], [89.023102, 269.0], [91.038696, 559.0], [101.022903, 163.0], [114.950401, 77.0], [131.0336, 289.0], [150.898499, 47.0], [180.898697, 96.0], [223.081604, 909.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 168.0516 Da; putative annotation: N/A; putative formula: C3H4N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081290:M_0H_Campy_60stepped_1E5_Top5:scan:2824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332558", "EXTRACTSCAN": "11019", "SCANS": "11019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-f811da017c79e3e40455"}, "peaks": [[72.008301, 29.0], [72.008598, 48.0], [72.008904, 29.0], [74.023697, 44.0], [74.024002, 71.0], [74.0243, 73.0], [74.024597, 47.0], [82.028999, 29.0], [82.029297, 53.0], [82.029701, 30.0], [84.044197, 61.0], [84.044601, 113.0], [84.044998, 157.0], [84.045303, 131.0], [84.0457, 78.0], [84.046097, 28.0], [101.071602, 31.0], [101.072098, 48.0], [101.072601, 26.0], [109.039703, 38.0], [109.040199, 64.0], [109.040703, 78.0], [109.041298, 55.0], [109.041801, 29.0], [125.034897, 26.0], [125.0355, 32.0], [125.036201, 29.0], [127.049301, 62.0], [127.050003, 179.0], [127.050697, 309.0], [127.0513, 410.0], [127.052002, 328.0], [127.052696, 193.0], [127.053398, 65.0], [128.033401, 34.0], [128.033997, 83.0], [128.034698, 137.0], [128.0354, 157.0], [128.036102, 111.0], [128.036804, 60.0], [145.058807, 71.0], [145.059601, 253.0], [145.060501, 572.0], [145.061295, 918.0], [145.062103, 999.0], [145.063004, 676.0], [145.063797, 349.0], [145.064606, 97.0], [168.015198, 27.0], [168.016296, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 460.1122 Da; putative annotation: N/A; putative formula: C24H21N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run640:scan:1824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332559", "EXTRACTSCAN": "11020", "SCANS": "11020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900110000-b4ef3e286453d8557902"}, "peaks": [[71.013199, 132.0], [81.034203, 102.0], [83.049797, 441.0], [85.029099, 96.0], [93.0345, 234.0], [97.008301, 30.0], [101.024399, 60.0], [109.029602, 458.0], [111.045097, 399.0], [113.024597, 46.0], [121.029503, 999.0], [123.045097, 552.0], [135.997498, 30.0], [137.024506, 252.0], [142.0737, 33.0], [155.034897, 378.0], [161.045593, 283.0], [179.748596, 29.0], [199.865295, 32.0], [208.037506, 30.0], [268.2995, 32.0], [285.098999, 47.0], [317.085785, 57.0], [405.116394, 95.0], [423.129486, 478.0], [437.778412, 38.0], [526.906128, 39.0], [527.155396, 433.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Debromohymenialdisine (delta mass: 136.0634 Da; putative annotation: N/A; putative formula: C7H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S2_W1:scan:849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332560", "EXTRACTSCAN": "11021", "SCANS": "11021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2690000000-c7d52aa642039f699613"}, "peaks": [[73.030403, 14.0], [80.964203, 12.0], [87.009003, 20.0], [91.054901, 278.0], [95.0494, 33.0], [96.008499, 27.0], [97.015503, 18.0], [98.0243, 23.0], [99.055199, 13.0], [112.038498, 29.0], [121.025398, 13.0], [125.036301, 35.0], [135.028793, 14.0], [135.046402, 122.0], [136.041306, 21.0], [137.034897, 19.0], [138.055206, 29.0], [139.049194, 13.0], [142.036499, 13.0], [142.064697, 25.0], [142.088104, 58.0], [153.067001, 117.0], [164.070404, 12.0], [167.037003, 12.0], [168.041, 28.0], [168.105896, 54.0], [178.061096, 22.0], [183.063995, 37.0], [184.051895, 26.0], [185.038101, 25.0], [186.058701, 22.0], [186.112503, 45.0], [196.071198, 150.0], [196.097107, 19.0], [196.994003, 20.0], [199.056305, 22.0], [201.072601, 57.0], [202.076508, 13.0], [216.060394, 17.0], [216.072205, 20.0], [217.071106, 21.0], [226.064804, 104.0], [227.0522, 42.0], [230.082596, 21.0], [230.102798, 59.0], [244.075394, 999.0], [244.100998, 24.0], [336.139587, 29.0], [380.133087, 47.0], [380.215302, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 451.9545 Da; putative annotation: N/A; putative formula: C17H13N2O3PS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332561", "EXTRACTSCAN": "11022", "SCANS": "11022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-24c2638c8e350ba48c99"}, "peaks": [[67.017899, 10.0], [71.0131, 19.0], [85.0289, 18.0], [89.0243, 14.0], [93.034302, 257.0], [101.024101, 10.0], [111.0448, 41.0], [119.049797, 189.0], [137.0242, 36.0], [155.034805, 29.0], [163.039993, 174.0], [164.042404, 11.0], [173.045395, 999.0], [174.048492, 65.0], [175.043198, 22.0], [191.056198, 127.0], [337.093414, 114.0], [338.096802, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 468.1478 Da; putative annotation: N/A; putative formula: C24H28N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332562", "EXTRACTSCAN": "11023", "SCANS": "11023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-7941000000-4904afe64c800f7ce3eb"}, "peaks": [[59.012699, 376.0], [60.382301, 295.0], [60.418201, 257.0], [69.885201, 295.0], [71.012703, 645.0], [75.9552, 291.0], [76.059097, 303.0], [79.482803, 299.0], [89.023399, 810.0], [101.023102, 605.0], [108.729202, 267.0], [110.252998, 275.0], [113.0233, 999.0], [128.034103, 368.0], [131.033798, 728.0], [149.044296, 364.0], [173.933395, 355.0], [191.055496, 382.0], [203.058105, 289.0], [245.067001, 565.0], [263.076691, 921.0], [294.493805, 334.0], [395.120514, 610.0], [443.837494, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 474.16 Da; putative annotation: N/A; putative formula: C18H26N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332563", "EXTRACTSCAN": "11024", "SCANS": "11024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-5910000000-7c6e56ef44d2b5f976c9"}, "peaks": [[59.013, 438.0], [66.941902, 112.0], [71.013, 473.0], [73.028503, 213.0], [89.0233, 979.0], [97.028702, 190.0], [101.023399, 999.0], [108.595901, 116.0], [111.6633, 121.0], [113.023499, 368.0], [119.034103, 296.0], [131.034195, 235.0], [143.034698, 190.0], [149.044693, 362.0], [161.044601, 659.0], [173.104202, 136.0], [179.055893, 466.0], [191.054901, 141.0], [221.066406, 307.0], [222.028503, 178.0], [250.894302, 131.0], [339.09491, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 281.0978 Da; putative annotation: N/A; putative formula: C7H15N5O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332564", "EXTRACTSCAN": "11025", "SCANS": "11025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2932100000-648902ae0b1d8e157dfd"}, "peaks": [[57.033298, 65.0], [59.012501, 190.0], [63.0228, 52.0], [65.0019, 431.0], [66.005302, 108.0], [70.958, 36.0], [83.012398, 158.0], [84.0159, 30.0], [107.012398, 230.0], [108.0158, 77.0], [109.028198, 34.0], [123.043701, 129.0], [124.015198, 44.0], [124.046997, 63.0], [125.0233, 211.0], [126.026199, 91.0], [132.019699, 27.0], [133.027603, 51.0], [134.031601, 29.0], [150.031097, 232.0], [150.990005, 27.0], [151.002396, 999.0], [151.038101, 205.0], [152.0056, 496.0], [152.042297, 118.0], [153.014603, 64.0], [169.013397, 52.0], [175.038498, 36.0], [177.017502, 45.0], [178.022095, 35.0], [178.997803, 114.0], [180.0009, 88.0], [200.042007, 31.0], [210.121002, 46.0], [269.139587, 111.0], [270.143097, 239.0], [285.040497, 225.0], [286.043701, 543.0], [297.097687, 43.0], [298.100494, 79.0], [300.994598, 84.0], [301.998291, 120.0], [302.999512, 184.0], [303.0495, 99.0], [304.006012, 53.0], [304.053711, 235.0], [324.079315, 32.0], [450.056885, 203.0], [450.119904, 163.0], [450.206085, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304854 Kainic acid (delta mass: 32.0264 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep2:scan:3408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332565", "EXTRACTSCAN": "11026", "SCANS": "11026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9236100000-d2a6698fec393d3dd9d5"}, "peaks": [[51.209999, 216.0], [51.994301, 203.0], [61.458199, 202.0], [67.537498, 202.0], [68.859299, 215.0], [69.558701, 226.0], [79.5709, 264.0], [80.662498, 223.0], [86.013901, 274.0], [86.445801, 259.0], [92.703598, 268.0], [99.573601, 292.0], [127.181198, 273.0], [158.468506, 281.0], [177.060699, 253.0], [216.602402, 999.0], [302.985413, 498.0], [304.123413, 409.0], [322.991913, 440.0], [342.99881, 329.0], [345.200012, 266.0], [479.05011, 286.0], [480.963593, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 78.032 Da; putative annotation: N/A; putative formula: C3H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99RM_GW-9591-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run779:scan:1630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332566", "EXTRACTSCAN": "11027", "SCANS": "11027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900800000-5675f59711d259fd5b69"}, "peaks": [[71.013702, 13.0], [83.050102, 74.0], [101.024399, 27.0], [109.029503, 30.0], [111.045197, 158.0], [113.024498, 22.0], [121.029602, 12.0], [123.045197, 258.0], [137.024399, 93.0], [147.045197, 172.0], [155.035004, 246.0], [161.045502, 114.0], [163.061203, 28.0], [187.061203, 86.0], [273.098114, 19.0], [285.098114, 59.0], [307.103607, 21.0], [317.087891, 64.0], [423.129395, 999.0], [423.159393, 12.0], [423.180695, 10.0], [455.156006, 78.0], [469.135315, 114.0], [501.161499, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 401.2772 Da; putative annotation: N/A; putative formula: C21H39NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332567", "EXTRACTSCAN": "11028", "SCANS": "11028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9401020000-2204f073e41fd0dfc311"}, "peaks": [[59.012901, 999.0], [63.503201, 88.0], [71.013, 358.0], [72.992302, 123.0], [73.028702, 164.0], [83.013298, 138.0], [85.0289, 180.0], [88.537804, 99.0], [89.024002, 272.0], [92.721603, 113.0], [101.024002, 656.0], [113.024696, 242.0], [127.077103, 108.0], [154.984207, 120.0], [161.045807, 207.0], [242.872803, 107.0], [245.603302, 112.0], [367.898193, 115.0], [375.273804, 425.0], [537.326782, 721.0], [576.349121, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 74.0886 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:9819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332568", "EXTRACTSCAN": "11029", "SCANS": "11029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g3-9620000000-029c222e9941a0938cde"}, "peaks": [[51.1866, 416.0], [57.926399, 459.0], [59.013302, 715.0], [60.121799, 429.0], [61.9879, 544.0], [71.013298, 624.0], [89.0243, 972.0], [91.095497, 454.0], [91.914001, 999.0], [101.0243, 527.0], [108.454803, 532.0], [111.688301, 609.0], [112.840698, 475.0], [113.024597, 636.0], [119.035202, 589.0], [181.175797, 486.0], [216.780106, 514.0], [238.5466, 561.0], [248.453003, 504.0], [339.277008, 527.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 370.1629 Da; putative annotation: N/A; putative formula: C18H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:3120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332569", "EXTRACTSCAN": "11030", "SCANS": "11030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lkj-9300000000-d5dc5155465ff06596c0"}, "peaks": [[59.012501, 745.0], [69.192596, 999.0], [71.012398, 537.0], [85.028503, 126.0], [89.023003, 432.0], [92.7658, 122.0], [96.777802, 345.0], [101.023003, 392.0], [113.0224, 137.0], [133.694504, 116.0], [135.727905, 109.0], [143.196106, 107.0], [149.0439, 356.0], [235.037201, 107.0], [237.867905, 106.0], [489.010986, 118.0], [502.661713, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 154.0965 Da; putative annotation: N/A; putative formula: C5H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:6901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332570", "EXTRACTSCAN": "11031", "SCANS": "11031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9834000000-bc14a0507efa36672f1a"}, "peaks": [[57.0331, 42.0], [59.012299, 395.0], [61.3437, 37.0], [61.9062, 31.0], [71.012199, 136.0], [72.991501, 132.0], [75.007103, 182.0], [77.480103, 34.0], [78.957397, 735.0], [79.9561, 43.0], [80.779602, 35.0], [85.028, 320.0], [87.007202, 124.0], [89.022697, 83.0], [92.9981, 34.0], [95.012497, 73.0], [96.967903, 311.0], [99.006699, 50.0], [99.917603, 34.0], [101.000298, 90.0], [101.022903, 209.0], [103.0019, 80.0], [106.733101, 35.0], [112.983803, 72.0], [113.022697, 651.0], [113.070198, 32.0], [124.005501, 73.0], [131.032806, 65.0], [133.013107, 44.0], [135.029602, 69.0], [141.015594, 222.0], [141.090393, 34.0], [150.978699, 46.0], [157.0112, 38.0], [167.480194, 36.0], [171.100906, 371.0], [175.023499, 170.0], [182.987, 50.0], [183.003403, 92.0], [183.025406, 94.0], [193.033005, 62.0], [202.104904, 44.0], [210.9991, 149.0], [219.103897, 75.0], [223.312897, 47.0], [264.990997, 55.0], [265.073212, 70.0], [265.103394, 620.0], [347.034088, 272.0], [347.132294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 354.2046 Da; putative annotation: N/A; putative formula: C19H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096975_n:scan:1061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332571", "EXTRACTSCAN": "11032", "SCANS": "11032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pba-9701000000-d8c712691b1e022b4bca"}, "peaks": [[50.958099, 57.0], [57.033199, 445.0], [57.798, 56.0], [59.012402, 999.0], [71.012398, 582.0], [73.028, 165.0], [85.028099, 294.0], [89.023201, 274.0], [95.764999, 68.0], [99.007599, 90.0], [99.0438, 756.0], [101.023201, 656.0], [103.038101, 83.0], [110.871696, 66.0], [113.023102, 303.0], [123.044403, 88.0], [125.023598, 165.0], [132.224792, 68.0], [153.055206, 433.0], [161.044998, 295.0], [163.059998, 80.0], [167.034195, 186.0], [171.101898, 88.0], [176.8983, 82.0], [189.112, 198.0], [193.742401, 83.0], [195.065796, 92.0], [275.260315, 89.0], [311.079102, 161.0], [371.206696, 177.0], [389.221313, 89.0], [441.842407, 84.0], [533.171326, 127.0], [533.249878, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 62.0084 Da; putative annotation: N/A; putative formula: H2N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332572", "EXTRACTSCAN": "11033", "SCANS": "11033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-1900000000-ffa57a56164cb11d2c4e"}, "peaks": [[59.012299, 34.0], [62.987801, 11.0], [72.991699, 453.0], [107.048599, 11.0], [109.028198, 10.0], [123.0438, 259.0], [134.035294, 18.0], [135.043793, 999.0], [137.000595, 12.0], [137.095795, 11.0], [151.038895, 26.0], [161.0233, 18.0], [167.034302, 13.0], [179.017395, 14.0], [179.033905, 763.0], [197.044601, 210.0], [197.062698, 11.0], [197.117096, 15.0], [222.067703, 11.0], [223.023407, 71.0], [223.075897, 27.0], [240.043106, 11.0], [241.034302, 45.0], [241.0522, 32.0], [241.085907, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 122.037 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332573", "EXTRACTSCAN": "11034", "SCANS": "11034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-6920000000-ed91cecfe20fb29da883"}, "peaks": [[59.013599, 145.0], [61.336899, 12.0], [71.013702, 125.0], [72.992996, 30.0], [73.029297, 42.0], [75.008598, 35.0], [83.013702, 41.0], [84.021599, 17.0], [85.029297, 999.0], [87.008797, 15.0], [93.034599, 34.0], [95.013702, 16.0], [99.008698, 16.0], [101.0243, 83.0], [103.003601, 25.0], [106.042397, 26.0], [107.050201, 391.0], [108.021599, 100.0], [108.034798, 11.0], [109.029404, 88.0], [113.024399, 68.0], [121.029404, 134.0], [122.0373, 11.0], [123.045197, 27.0], [129.019302, 109.0], [147.029907, 167.0], [147.0448, 11.0], [147.894806, 14.0], [147.904602, 18.0], [147.912903, 29.0], [147.922699, 29.0], [147.9328, 13.0], [147.940903, 16.0], [151.039993, 284.0], [152.011703, 44.0], [153.019302, 145.0], [159.029907, 19.0], [161.045395, 50.0], [189.055893, 14.0], [191.019699, 251.0], [201.071198, 13.0], [202.078796, 441.0], [202.096603, 36.0], [202.1008, 45.0], [257.861206, 12.0], [267.108398, 31.0], [301.634399, 11.0], [313.056702, 46.0], [313.093201, 108.0], [313.129913, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 309.08 Da; putative annotation: N/A; putative formula: C11H20NO5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332574", "EXTRACTSCAN": "11035", "SCANS": "11035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg1-9510000000-126756cd77fffa3f0235"}, "peaks": [[57.034401, 112.0], [59.013599, 568.0], [68.272697, 88.0], [71.013802, 290.0], [72.993103, 259.0], [73.029404, 234.0], [75.008797, 107.0], [78.959, 420.0], [79.175301, 81.0], [79.957298, 164.0], [80.965302, 191.0], [81.0345, 111.0], [83.013802, 163.0], [85.029404, 279.0], [87.008797, 426.0], [89.0243, 333.0], [96.960098, 999.0], [96.969498, 132.0], [97.029198, 145.0], [98.956001, 85.0], [99.008698, 134.0], [99.394501, 79.0], [99.872002, 89.0], [100.040398, 679.0], [101.0243, 361.0], [103.135696, 82.0], [107.050102, 92.0], [109.029297, 97.0], [111.008797, 117.0], [111.045097, 164.0], [112.040398, 156.0], [113.0243, 356.0], [116.928497, 188.0], [119.034599, 146.0], [125.024399, 183.0], [127.040001, 132.0], [128.0354, 89.0], [161.060898, 95.0], [166.051102, 129.0], [202.071899, 246.0], [220.213699, 160.0], [220.224701, 96.0], [245.731705, 82.0], [245.972198, 89.0], [256.082001, 128.0], [304.130402, 143.0], [320.810913, 83.0], [358.635712, 105.0], [362.088013, 90.0], [490.089111, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [M+Oac]- Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 46.2485 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "692.863000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_4:scan:7065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332575", "EXTRACTSCAN": "11036", "SCANS": "11036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0000009000-e052b8ec7c5576147ec1"}, "peaks": [[237.222504, 24.0], [263.238098, 30.0], [347.332306, 14.0], [364.358704, 22.0], [365.343811, 20.0], [390.374512, 90.0], [406.36911, 18.0], [598.594299, 12.0], [614.588318, 20.0], [616.603271, 45.0], [617.608582, 11.0], [646.614075, 999.0], [647.617126, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 198.0296 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C6_Hand_swab_Peach_Peach2:scan:63", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332576", "EXTRACTSCAN": "11037", "SCANS": "11037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8911000000-80edd72876044e44842d"}, "peaks": [[59.013302, 391.0], [63.567402, 10.0], [71.013199, 373.0], [73.029198, 123.0], [85.028801, 52.0], [87.008301, 12.0], [89.0243, 966.0], [89.028999, 16.0], [95.013397, 15.0], [99.0084, 523.0], [101.024498, 327.0], [113.024597, 253.0], [119.034798, 48.0], [125.000397, 19.0], [131.035294, 307.0], [143.035095, 43.0], [149.0448, 999.0], [161.046295, 163.0], [191.055695, 332.0], [205.542603, 10.0], [221.066803, 45.0], [233.066101, 130.0], [251.077698, 20.0], [291.7341, 13.0], [293.089996, 146.0], [311.099304, 82.0], [347.037811, 12.0], [347.074402, 243.0], [347.117615, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bergaptol (delta mass: 176.0307 Da; putative annotation: N/A; putative formula: C10H5FO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:1744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332577", "EXTRACTSCAN": "11038", "SCANS": "11038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3690000000-929b5d76d5b031dc3c83"}, "peaks": [[71.012199, 65.0], [71.012802, 114.0], [71.013397, 151.0], [71.013901, 124.0], [71.014503, 75.0], [75.007599, 60.0], [75.008202, 93.0], [75.008904, 87.0], [75.009499, 54.0], [85.027603, 60.0], [85.028297, 123.0], [85.029099, 185.0], [85.0298, 171.0], [85.030502, 107.0], [85.031303, 49.0], [99.008102, 49.0], [99.009102, 55.0], [113.0215, 67.0], [113.022697, 140.0], [113.023804, 215.0], [113.024902, 206.0], [113.0261, 132.0], [113.027199, 63.0], [117.0317, 126.0], [117.032898, 258.0], [117.034103, 394.0], [117.035301, 382.0], [117.036499, 243.0], [117.037697, 113.0], [145.027206, 81.0], [145.028793, 126.0], [145.030502, 122.0], [145.032104, 77.0], [163.037292, 41.0], [163.039307, 66.0], [163.041306, 68.0], [163.043198, 46.0], [173.021301, 47.0], [173.023407, 71.0], [173.025604, 64.0], [173.027802, 38.0], [201.009903, 75.0], [201.012604, 300.0], [201.015305, 637.0], [201.018005, 995.0], [201.020706, 999.0], [201.023407, 649.0], [201.026093, 320.0], [201.028793, 100.0], [201.031494, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 368.1678 Da; putative annotation: N/A; putative formula: C13H24N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3313:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332578", "EXTRACTSCAN": "11039", "SCANS": "11039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-1920000000-8d60b26b6392262c0aaf"}, "peaks": [[83.059303, 156.0], [96.410797, 113.0], [125.096298, 136.0], [143.047607, 112.0], [179.058807, 463.0], [187.101303, 999.0], [189.093704, 341.0], [295.133911, 609.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 86.9388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:5286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332579", "EXTRACTSCAN": "11040", "SCANS": "11040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-7900000000-ae58d60524c7cde0d8cf"}, "peaks": [[58.028301, 111.0], [59.012501, 970.0], [71.012398, 280.0], [72.9916, 63.0], [73.028099, 93.0], [74.023003, 56.0], [75.007301, 141.0], [79.955902, 55.0], [85.028, 129.0], [86.059799, 73.0], [87.0438, 51.0], [89.023102, 242.0], [92.9944, 59.0], [94.028297, 57.0], [95.012497, 54.0], [96.958702, 739.0], [96.9645, 59.0], [98.022697, 49.0], [101.023003, 239.0], [103.049896, 56.0], [113.022797, 185.0], [119.033798, 999.0], [119.048203, 91.0], [124.005699, 54.0], [128.034103, 86.0], [133.049393, 80.0], [138.969498, 54.0], [140.994904, 53.0], [145.050598, 52.0], [145.097305, 181.0], [154.946503, 60.0], [154.992203, 75.0], [158.044907, 621.0], [161.044205, 125.0], [163.060898, 205.0], [173.092194, 87.0], [177.076996, 47.0], [178.991806, 82.0], [180.066101, 240.0], [181.047607, 135.0], [185.060593, 50.0], [187.107101, 61.0], [198.990997, 70.0], [199.007507, 61.0], [214.914795, 51.0], [214.999893, 46.0], [216.989594, 52.0], [228.988693, 64.0], [241.050003, 82.0], [248.9729, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 495.3325 Da; putative annotation: N/A; putative formula: C24H50NO7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_FemaleSerumSRM971:scan:5745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332580", "EXTRACTSCAN": "11041", "SCANS": "11041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1190000000-28d2c3a995306b750899"}, "peaks": [[69.0345, 55.0], [71.050102, 76.0], [121.029297, 51.0], [134.037201, 21.0], [147.008301, 11.0], [149.097305, 50.0], [177.092102, 89.0], [221.082001, 999.0], [255.233002, 119.0], [480.309814, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 822.4297 Da; putative annotation: N/A; putative formula: C58H54N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.475000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332581", "EXTRACTSCAN": "11042", "SCANS": "11042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900001102-96348017eeb8de14b15f"}, "peaks": [[71.012901, 699.0], [72.992203, 92.0], [73.028503, 201.0], [83.640404, 51.0], [85.028702, 206.0], [87.007797, 85.0], [89.023499, 525.0], [99.007797, 62.0], [101.023598, 830.0], [105.018303, 85.0], [106.378403, 54.0], [111.007896, 77.0], [113.023598, 499.0], [113.033401, 63.0], [119.034302, 421.0], [122.452499, 46.0], [125.023804, 118.0], [129.0186, 57.0], [131.034195, 87.0], [143.033997, 91.0], [147.029404, 412.0], [149.0448, 73.0], [161.044907, 290.0], [179.055801, 135.0], [183.905899, 50.0], [207.194702, 50.0], [217.0793, 145.0], [221.067093, 152.0], [303.500488, 107.0], [303.517212, 58.0], [408.05249, 50.0], [467.301392, 210.0], [611.343384, 103.0], [629.354614, 525.0], [635.946472, 59.0], [667.084473, 60.0], [720.869202, 58.0], [775.415527, 152.0], [791.40863, 389.0], [893.122498, 55.0], [913.24469, 57.0], [937.467712, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 317.1119 Da; putative annotation: N/A; putative formula: C14H23NO3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332582", "EXTRACTSCAN": "11043", "SCANS": "11043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4960300000-ed0a42b6fee344ba13c3"}, "peaks": [[55.0173, 61.0], [58.0285, 108.0], [59.012299, 487.0], [70.364403, 156.0], [71.012299, 69.0], [72.991501, 123.0], [80.963898, 84.0], [83.012497, 113.0], [87.0075, 99.0], [89.023102, 354.0], [97.2995, 120.0], [100.039001, 793.0], [101.023102, 553.0], [103.660797, 74.0], [112.039101, 143.0], [119.033798, 581.0], [121.065399, 70.0], [125.023697, 155.0], [133.964005, 63.0], [139.039795, 63.0], [140.033707, 82.0], [142.049698, 151.0], [154.050598, 92.0], [156.048294, 65.0], [166.050003, 352.0], [184.059296, 145.0], [202.071503, 999.0], [243.002502, 70.0], [256.082794, 932.0], [288.109192, 255.0], [293.3013, 71.0], [459.163208, 248.0], [491.18869, 822.0], [493.140686, 107.0], [537.130005, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 146.0943 Da; putative annotation: N/A; putative formula: C7H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332583", "EXTRACTSCAN": "11044", "SCANS": "11044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0900500000-ec09d7ec3b2dc7036bec"}, "peaks": [[72.991699, 12.0], [75.007301, 11.0], [93.033302, 21.0], [98.023201, 19.0], [99.079803, 19.0], [101.023003, 52.0], [107.048897, 101.0], [111.055, 16.0], [112.026299, 26.0], [121.028099, 15.0], [127.049797, 70.0], [133.028397, 33.0], [140.021393, 212.0], [145.012894, 107.0], [145.085403, 51.0], [155.044998, 768.0], [156.031494, 14.0], [161.034393, 64.0], [169.039597, 24.0], [174.042206, 14.0], [175.096893, 38.0], [178.086105, 11.0], [192.065598, 47.0], [233.092804, 17.0], [245.092804, 81.0], [263.103912, 18.0], [275.115295, 33.0], [285.099213, 10.0], [301.093597, 13.0], [329.089691, 43.0], [407.135895, 15.0], [437.146515, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 286.0109 Da; putative annotation: N/A; putative formula: C8H17O3P3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:2502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332584", "EXTRACTSCAN": "11045", "SCANS": "11045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n29-3900300000-1c8b42039880f7f58ce5"}, "peaks": [[58.005199, 44.0], [59.013199, 277.0], [69.033997, 29.0], [71.013397, 417.0], [72.992699, 110.0], [73.028999, 137.0], [85.029297, 189.0], [87.008499, 95.0], [89.0242, 182.0], [95.013802, 52.0], [96.960197, 24.0], [97.029297, 34.0], [101.024498, 453.0], [103.0401, 135.0], [107.013901, 80.0], [108.021797, 436.0], [109.029503, 116.0], [113.024399, 38.0], [115.0401, 27.0], [117.034599, 31.0], [119.035103, 58.0], [123.008904, 203.0], [125.024399, 417.0], [131.035004, 106.0], [139.003403, 72.0], [140.011902, 33.0], [143.034805, 84.0], [145.0298, 106.0], [145.0504, 47.0], [151.003494, 71.0], [152.011597, 469.0], [153.019699, 71.0], [161.024307, 38.0], [163.0401, 30.0], [163.061203, 941.0], [168.006607, 33.0], [169.014297, 334.0], [177.019196, 28.0], [189.019699, 35.0], [193.985596, 44.0], [205.071304, 94.0], [265.092987, 187.0], [307.103088, 30.0], [313.055908, 23.0], [315.072205, 58.0], [325.114899, 149.0], [423.093903, 128.0], [431.156189, 335.0], [467.082794, 999.0], [467.152191, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 86.0368 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:1470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332585", "EXTRACTSCAN": "11046", "SCANS": "11046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9710000000-1e3a913370195249f712"}, "peaks": [[55.018398, 100.0], [59.013199, 999.0], [71.0131, 604.0], [73.028702, 242.0], [78.613197, 58.0], [80.360497, 61.0], [83.013199, 74.0], [85.028801, 257.0], [89.023598, 314.0], [99.007896, 70.0], [101.023598, 561.0], [105.055199, 164.0], [113.023697, 269.0], [119.033897, 84.0], [127.377403, 56.0], [128.166702, 65.0], [161.044403, 340.0], [173.539993, 718.0], [261.1474, 65.0], [267.107513, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-HYDROXYGLUTARIC ACID (delta mass: 221.0901 Da; putative annotation: N/A; putative formula: C8H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:3595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332586", "EXTRACTSCAN": "11047", "SCANS": "11047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-4900000000-fc8562d1dbdd8b262875"}, "peaks": [[57.033401, 55.0], [57.0336, 165.0], [57.033798, 359.0], [57.034, 569.0], [57.034199, 616.0], [57.034401, 414.0], [57.034599, 208.0], [79.957001, 51.0], [79.957397, 54.0], [85.028198, 50.0], [85.028503, 166.0], [85.0289, 374.0], [85.029297, 601.0], [85.029701, 658.0], [85.029999, 448.0], [85.030403, 232.0], [85.0308, 64.0], [96.959396, 55.0], [96.9599, 82.0], [96.960403, 77.0], [101.0233, 143.0], [101.023804, 254.0], [101.0243, 347.0], [101.024803, 286.0], [101.025299, 170.0], [101.025703, 63.0], [103.038696, 50.0], [103.0392, 131.0], [103.039703, 219.0], [103.040199, 263.0], [103.040703, 191.0], [103.041199, 105.0], [129.016907, 85.0], [129.017593, 287.0], [129.018295, 598.0], [129.018997, 933.0], [129.019699, 952.0], [129.020401, 620.0], [129.021103, 303.0], [129.021805, 80.0], [147.027206, 104.0], [147.028, 345.0], [147.0289, 671.0], [147.029694, 999.0], [147.030502, 934.0], [147.031403, 584.0], [147.032196, 259.0], [147.033096, 67.0], [147.065994, 64.0], [147.066803, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347584-02!5-chloro-2,4-dihydroxy-3-[(E)-4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:3137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332587", "EXTRACTSCAN": "11048", "SCANS": "11048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0060900000-c234274c399e15759fbb"}, "peaks": [[148.955505, 25.0], [175.075394, 14.0], [203.070206, 15.0], [211.052399, 31.0], [216.943604, 19.0], [237.032104, 21.0], [239.047699, 610.0], [284.931213, 11.0], [421.178802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALLANTOIN (delta mass: 83.9762 Da; putative annotation: N/A; putative formula: C3HOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_C5_105:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332588", "EXTRACTSCAN": "11049", "SCANS": "11049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9710000000-cbfd80b759f1157e85b3"}, "peaks": [[59.0243, 30.0], [63.5149, 16.0], [71.0243, 55.0], [93.6092, 22.0], [96.959702, 51.0], [97.004097, 999.0], [97.010498, 29.0], [97.882599, 20.0], [114.030899, 334.0], [115.014702, 28.0], [116.972397, 29.0], [140.009705, 34.0], [157.036697, 481.0], [179.018402, 36.0], [199.027695, 36.0], [201.003693, 27.0], [212.0858, 19.0], [221.007095, 124.0], [241.216797, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 614.1437 Da; putative annotation: N/A; putative formula: C34H22N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1191.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332589", "EXTRACTSCAN": "11050", "SCANS": "11050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0191150000-31c635dc338bc623edf6"}, "peaks": [[92.179001, 36.0], [117.033203, 67.0], [118.036201, 11.0], [125.023499, 11.0], [161.022903, 14.0], [167.024094, 12.0], [173.023804, 42.0], [175.002808, 75.0], [178.423706, 10.0], [269.044891, 25.0], [281.043915, 30.0], [282.053192, 25.0], [283.06189, 53.0], [293.045807, 999.0], [294.049194, 164.0], [295.055389, 21.0], [305.043304, 26.0], [311.055786, 110.0], [312.058411, 21.0], [323.056, 13.0], [333.038208, 35.0], [334.042999, 20.0], [341.065186, 21.0], [413.088593, 214.0], [414.091003, 44.0], [577.156677, 597.0], [577.22699, 12.0], [578.160828, 161.0], [579.162292, 19.0], [599.138977, 17.0], [1135.750977, 15.0], [1176.87561, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 86.0366 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332590", "EXTRACTSCAN": "11051", "SCANS": "11051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9120000000-51fbcc9dfdcdde4684ba"}, "peaks": [[51.001999, 200.0], [53.321602, 208.0], [57.033298, 196.0], [59.012501, 905.0], [71.012398, 714.0], [71.531601, 307.0], [71.654503, 190.0], [79.9561, 742.0], [80.963799, 999.0], [82.959503, 221.0], [85.028198, 363.0], [89.022903, 329.0], [103.919296, 257.0], [112.719101, 238.0], [113.023399, 359.0], [127.512299, 213.0], [281.033386, 741.0], [281.087799, 807.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 113.9954 Da; putative annotation: N/A; putative formula: C4H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P24_NEG:scan:2067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332591", "EXTRACTSCAN": "11052", "SCANS": "11052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-3902000000-6b561dd7d179592dcb71"}, "peaks": [[50.897598, 74.0], [59.012501, 98.0], [70.425003, 216.0], [79.9562, 236.0], [80.820396, 63.0], [80.963997, 117.0], [81.032898, 70.0], [87.0075, 97.0], [93.033302, 90.0], [94.028603, 71.0], [95.012497, 374.0], [96.780197, 94.0], [109.028503, 90.0], [109.064697, 114.0], [111.007004, 88.0], [111.325203, 80.0], [112.986801, 116.0], [119.926498, 66.0], [121.027901, 132.0], [122.023399, 66.0], [123.007301, 680.0], [131.111893, 64.0], [135.0439, 93.0], [135.080307, 83.0], [138.030502, 125.0], [153.016907, 60.0], [153.054398, 121.0], [162.573898, 72.0], [163.002304, 70.0], [166.997803, 306.0], [182.020996, 575.0], [197.044693, 999.0], [267.092194, 77.0], [311.04129, 268.0], [311.079315, 330.0], [311.114502, 446.0], [311.149597, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380086-01_C23H30O6_2,4,6-Octatrienoic acid, (5aS,9aS,9bS)-1,3,5,5a,6,7,8,9,9a,9b-decahydro-3,9b-dihydroxy-6,6,9a-trimethyl-1-oxonaphtho[1,2-c]furan-5-yl ester, (2E,4E,6E)- (delta mass: 402.2105 Da; putative annotation: N/A; putative formula: C14H22N14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G2_GG2_01_8238:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332592", "EXTRACTSCAN": "11053", "SCANS": "11053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0190100000-fe1a768be4f1cf18c15e"}, "peaks": [[93.0718, 24.0], [137.059601, 190.0], [175.115097, 25.0], [189.123398, 12.0], [191.1436, 89.0], [201.125702, 52.0], [203.108307, 34.0], [219.097305, 13.0], [219.137604, 228.0], [235.132401, 105.0], [263.127808, 999.0], [264.131592, 46.0], [401.196411, 221.0], [402.196106, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380764-01_C23H32O5_2,4-Dihydroxy-6-(hydroxymethyl)-3-[(6-hydroxy-1,2,5,5-tetramethyl-1,2,3,4,4a,5,6,7-octahydro-1-naphthalenyl)methyl]benzaldehyde (delta mass: 456.2065 Da; putative annotation: N/A; putative formula: C26H33O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8294:scan:529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332593", "EXTRACTSCAN": "11054", "SCANS": "11054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0309100000-566432a3144b6e9f8681"}, "peaks": [[121.023598, 15.0], [135.041595, 13.0], [136.309097, 11.0], [147.594193, 12.0], [150.030701, 24.0], [151.039993, 33.0], [179.033203, 210.0], [180.043793, 110.0], [212.033798, 21.0], [290.987488, 18.0], [312.003601, 15.0], [387.218292, 999.0], [388.221893, 47.0], [399.010986, 15.0], [407.014404, 21.0], [434.965607, 14.0], [443.204895, 15.0], [451.030609, 13.0], [455.203796, 59.0], [466.97049, 11.0], [797.41748, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 374.1566 Da; putative annotation: N/A; putative formula: C22H22N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332594", "EXTRACTSCAN": "11055", "SCANS": "11055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ae9-9601000000-551a51cf2b85d6392f3f"}, "peaks": [[50.471802, 63.0], [53.831699, 59.0], [59.013901, 999.0], [68.995796, 475.0], [71.013901, 555.0], [71.992798, 59.0], [73.029503, 137.0], [74.124802, 62.0], [78.959099, 196.0], [85.029602, 155.0], [89.024399, 445.0], [91.459, 231.0], [96.969704, 175.0], [97.029503, 73.0], [101.024399, 275.0], [109.0289, 90.0], [110.976402, 98.0], [112.985703, 240.0], [113.024902, 171.0], [119.035202, 212.0], [121.102501, 186.0], [125.0243, 107.0], [163.061493, 242.0], [179.056198, 190.0], [183.102707, 908.0], [215.891098, 82.0], [225.113602, 129.0], [252.639694, 82.0], [325.114899, 735.0], [413.791992, 110.0], [434.880096, 103.0], [437.318115, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 398.2299 Da; putative annotation: N/A; putative formula: C21H34O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332595", "EXTRACTSCAN": "11056", "SCANS": "11056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9600010000-7cf424c148b52f34912f"}, "peaks": [[51.137901, 46.0], [59.011002, 61.0], [59.013901, 999.0], [67.945396, 54.0], [68.995796, 108.0], [71.013901, 883.0], [73.029503, 464.0], [83.013802, 127.0], [85.029701, 340.0], [87.670799, 51.0], [89.024399, 432.0], [95.013, 61.0], [98.1493, 62.0], [99.008904, 199.0], [100.9338, 61.0], [101.024498, 586.0], [105.707001, 53.0], [112.985901, 96.0], [113.024498, 341.0], [119.035301, 70.0], [119.050003, 105.0], [120.1446, 63.0], [125.024902, 77.0], [125.044998, 63.0], [128.204895, 58.0], [131.035004, 66.0], [135.045395, 97.0], [143.394806, 63.0], [147.045502, 61.0], [149.046097, 274.0], [161.0457, 545.0], [181.087494, 111.0], [191.056107, 129.0], [231.1017, 60.0], [233.066193, 97.0], [238.090897, 59.0], [275.019501, 65.0], [399.239014, 274.0], [483.860901, 67.0], [513.270813, 94.0], [531.283386, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 158.0575 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332596", "EXTRACTSCAN": "11057", "SCANS": "11057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h09-2900000000-a5b402b7aa40c76652e1"}, "peaks": [[71.011803, 252.0], [71.012398, 358.0], [71.012901, 299.0], [89.0215, 376.0], [89.022202, 649.0], [89.023003, 837.0], [89.023804, 651.0], [89.024597, 382.0], [101.021103, 336.0], [101.022102, 622.0], [101.023003, 868.0], [101.024002, 729.0], [101.024902, 436.0], [113.021698, 256.0], [113.022903, 370.0], [113.024002, 315.0], [119.031799, 301.0], [119.032997, 484.0], [119.034203, 505.0], [119.0355, 328.0], [139.036102, 402.0], [139.037598, 668.0], [139.0392, 769.0], [139.040695, 541.0], [139.042297, 292.0], [143.033005, 285.0], [143.034607, 323.0], [157.047104, 265.0], [157.048904, 391.0], [157.050797, 351.0], [161.0401, 305.0], [161.042007, 621.0], [161.044006, 950.0], [161.045898, 916.0], [161.047897, 575.0], [161.049805, 259.0], [179.0504, 360.0], [179.052704, 687.0], [179.054993, 999.0], [179.057205, 892.0], [179.059494, 543.0], [221.059906, 252.0], [221.063004, 434.0], [221.066101, 554.0], [221.069305, 421.0], [301.092499, 306.0], [463.137299, 286.0], [463.14679, 332.0], [499.164612, 343.0], [499.175201, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 204.0633 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332597", "EXTRACTSCAN": "11058", "SCANS": "11058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1910500000-0fff21b4a7dd64617d24"}, "peaks": [[89.0214, 180.0], [89.022202, 310.0], [89.023003, 402.0], [89.023804, 311.0], [89.024597, 182.0], [101.021004, 158.0], [101.021896, 291.0], [101.022903, 410.0], [101.023903, 352.0], [101.024803, 214.0], [113.022797, 150.0], [119.031799, 150.0], [119.032997, 239.0], [119.034203, 253.0], [119.0355, 169.0], [139.036194, 176.0], [139.037796, 288.0], [139.039307, 327.0], [139.040894, 229.0], [143.0345, 156.0], [157.048798, 217.0], [157.050705, 209.0], [161.039902, 160.0], [161.041901, 323.0], [161.043793, 490.0], [161.0457, 471.0], [161.047699, 299.0], [179.050201, 244.0], [179.052399, 461.0], [179.054703, 663.0], [179.057007, 587.0], [179.059296, 360.0], [179.061493, 150.0], [221.062805, 215.0], [221.065994, 285.0], [221.069107, 227.0], [263.075714, 207.0], [263.079712, 201.0], [337.110901, 153.0], [337.116791, 158.0], [463.136688, 236.0], [463.146088, 297.0], [463.155609, 223.0], [481.156097, 171.0], [499.143494, 375.0], [499.154114, 699.0], [499.164703, 999.0], [499.175293, 877.0], [499.185791, 535.0], [499.196411, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 190.066 Da; putative annotation: N/A; putative formula: C11H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A9_Peach_Peach1:scan:40", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332598", "EXTRACTSCAN": "11059", "SCANS": "11059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5529000000-66e38c8ee3910366e271"}, "peaks": [[57.033501, 15.0], [57.4645, 11.0], [59.013199, 52.0], [61.009602, 25.0], [71.013199, 119.0], [75.008499, 114.0], [82.788101, 10.0], [85.029099, 95.0], [87.0084, 66.0], [89.023499, 27.0], [97.029602, 22.0], [99.008499, 71.0], [113.024803, 20.0], [115.020203, 25.0], [129.018997, 148.0], [129.036804, 12.0], [131.082306, 12.0], [177.041, 17.0], [189.058594, 126.0], [195.0504, 291.0], [207.068893, 200.0], [217.360703, 12.0], [245.752808, 13.0], [295.061493, 51.0], [332.10379, 13.0], [384.113586, 16.0], [385.115295, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 335.1944 Da; putative annotation: N/A; putative formula: C15H29NO7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B2:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332599", "EXTRACTSCAN": "11060", "SCANS": "11060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9510100000-a55e25006c1fcb7319bf"}, "peaks": [[57.034, 51.0], [59.013199, 361.0], [61.6777, 45.0], [61.741699, 44.0], [70.438202, 56.0], [71.013298, 717.0], [71.815697, 46.0], [72.998802, 50.0], [73.029198, 288.0], [83.013496, 109.0], [85.029099, 343.0], [88.189796, 54.0], [89.0242, 208.0], [91.921898, 76.0], [92.079498, 54.0], [95.013802, 94.0], [97.029404, 67.0], [99.008698, 118.0], [101.0243, 999.0], [113.024498, 402.0], [119.034599, 77.0], [119.475998, 46.0], [161.045898, 325.0], [291.18219, 351.0], [312.399994, 61.0], [364.676697, 61.0], [453.234314, 512.0], [483.48819, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:8235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332600", "EXTRACTSCAN": "11061", "SCANS": "11061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016s-0914000000-ebcc1533de72b5fc9332"}, "peaks": [[52.008099, 40.0], [57.033901, 50.0], [73.4851, 45.0], [92.865601, 43.0], [97.197098, 50.0], [104.6576, 46.0], [109.029404, 106.0], [117.625, 46.0], [121.029602, 202.0], [122.705299, 46.0], [125.024399, 178.0], [158.973907, 48.0], [165.055603, 999.0], [166.059006, 91.0], [169.014008, 314.0], [173.730698, 55.0], [179.071198, 467.0], [180.074707, 75.0], [193.018402, 51.0], [201.053406, 108.0], [205.087601, 56.0], [209.009293, 55.0], [225.113297, 172.0], [253.172806, 50.0], [275.020386, 61.0], [300.998596, 168.0], [309.860596, 51.0], [319.9198, 49.0], [345.134094, 762.0], [346.137787, 164.0], [367.118286, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 789.5893 Da; putative annotation: N/A; putative formula: C43H84NO9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "950.635000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_60_22:scan:7200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332601", "EXTRACTSCAN": "11062", "SCANS": "11062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i70-8900000000-def89b26f6c2eaa26162"}, "peaks": [[66.5923, 616.0], [66.594101, 144.0], [69.6455, 33.0], [70.865501, 34.0], [71.012802, 754.0], [73.028397, 163.0], [78.410698, 31.0], [83.012802, 51.0], [85.028397, 139.0], [89.023399, 999.0], [92.926903, 40.0], [94.924103, 68.0], [95.012901, 53.0], [96.920998, 41.0], [97.028603, 60.0], [101.023499, 958.0], [113.023598, 602.0], [115.396103, 34.0], [119.034103, 799.0], [126.308899, 36.0], [135.318695, 32.0], [143.034195, 205.0], [144.812897, 35.0], [149.044907, 51.0], [155.434998, 33.0], [156.593307, 38.0], [161.0448, 178.0], [165.993698, 38.0], [179.055603, 296.0], [186.267197, 35.0], [188.468399, 35.0], [205.387604, 35.0], [221.066299, 53.0], [230.981705, 35.0], [255.233597, 71.0], [271.610809, 35.0], [280.264587, 43.0], [357.477692, 35.0], [378.991486, 37.0], [530.656189, 38.0], [573.352722, 40.0], [750.597778, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 401.1093 Da; putative annotation: N/A; putative formula: C17H19N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_25_HILICneg:scan:14245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332602", "EXTRACTSCAN": "11063", "SCANS": "11063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fms-6927040000-0cb0588385e73a4fa760"}, "peaks": [[55.2453, 355.0], [59.014301, 410.0], [75.577698, 320.0], [89.024597, 786.0], [101.024696, 784.0], [119.0345, 631.0], [125.026199, 431.0], [139.049301, 341.0], [179.055099, 513.0], [221.068497, 737.0], [323.0979, 835.0], [342.922302, 328.0], [346.425293, 326.0], [383.119812, 688.0], [503.162201, 452.0], [545.173401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:11:scan:3246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332603", "EXTRACTSCAN": "11064", "SCANS": "11064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-0090000000-15191158ad6697c04e56"}, "peaks": [[71.014099, 57.0], [83.050697, 66.0], [127.076897, 29.0], [145.050201, 18.0], [151.0755, 17.0], [192.114594, 53.0], [201.148407, 36.0], [207.138306, 54.0], [218.093903, 21.0], [220.146103, 369.0], [221.154007, 834.0], [235.133194, 49.0], [236.105103, 999.0], [237.113098, 10.0], [293.1763, 647.0], [329.172394, 35.0], [329.197601, 38.0], [329.231415, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DOPAMINE (delta mass: 81.4283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S013:scan:8230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332604", "EXTRACTSCAN": "11065", "SCANS": "11065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugi-0960000000-1697fcc5357ecc8cbfbd"}, "peaks": [[122.032402, 336.0], [148.035706, 493.0], [152.071594, 999.0], [162.031006, 258.0], [227.998505, 910.0], [231.988098, 154.0], [232.028397, 307.0], [233.011398, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 452.2434 Da; putative annotation: N/A; putative formula: C26H36N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:3394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332605", "EXTRACTSCAN": "11066", "SCANS": "11066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fy9-4900210000-309e3264c5f3ff29adee"}, "peaks": [[53.239799, 22.0], [53.436401, 23.0], [54.9454, 25.0], [59.012402, 163.0], [70.030296, 24.0], [71.012497, 274.0], [73.028198, 50.0], [80.963699, 39.0], [85.028198, 60.0], [89.023201, 581.0], [92.660301, 46.0], [101.016899, 55.0], [101.023201, 999.0], [113.0233, 377.0], [119.033798, 424.0], [131.033707, 31.0], [143.033997, 179.0], [149.044296, 39.0], [161.044907, 169.0], [165.054199, 199.0], [179.055603, 231.0], [195.065796, 151.0], [201.469193, 30.0], [223.099396, 90.0], [345.210999, 39.0], [381.229004, 31.0], [387.145508, 35.0], [395.217896, 32.0], [405.228912, 124.0], [423.240204, 585.0], [467.228485, 187.0], [585.295715, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 572.3201 Da; putative annotation: N/A; putative formula: C32H49N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:12690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332606", "EXTRACTSCAN": "11067", "SCANS": "11067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdr-9732010000-bf72dd0b75bd0a887cea"}, "peaks": [[50.234901, 137.0], [53.298401, 104.0], [58.049599, 137.0], [59.013199, 859.0], [63.503399, 136.0], [63.5728, 127.0], [65.867104, 120.0], [67.373703, 133.0], [71.013298, 462.0], [71.930199, 159.0], [80.6549, 128.0], [87.008301, 130.0], [89.0243, 888.0], [91.912903, 166.0], [97.029297, 201.0], [101.0243, 999.0], [113.0243, 339.0], [113.449699, 125.0], [121.274399, 134.0], [124.311798, 136.0], [124.841797, 134.0], [125.024399, 381.0], [127.752197, 165.0], [143.035004, 188.0], [155.573898, 152.0], [161.045395, 277.0], [164.043304, 134.0], [185.140701, 133.0], [192.365799, 154.0], [221.742905, 136.0], [224.036804, 150.0], [235.081696, 192.0], [275.201385, 967.0], [287.770905, 163.0], [307.227997, 390.0], [347.666107, 147.0], [350.080414, 152.0], [397.135315, 532.0], [415.145508, 284.0], [503.245911, 151.0], [518.586426, 166.0], [560.906189, 168.0], [562.476624, 159.0], [664.503113, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 442.346 Da; putative annotation: N/A; putative formula: C30H42N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D8_Tomato:scan:3397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332607", "EXTRACTSCAN": "11068", "SCANS": "11068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-f7dacf306e82d29b0610"}, "peaks": [[59.013302, 923.0], [61.987499, 221.0], [66.484596, 78.0], [71.013199, 722.0], [74.5569, 84.0], [78.958504, 124.0], [82.316299, 80.0], [89.0243, 999.0], [91.924797, 93.0], [101.024399, 185.0], [112.985901, 194.0], [113.024597, 111.0], [119.034897, 145.0], [120.695396, 92.0], [125.097198, 197.0], [132.801407, 92.0], [143.106598, 99.0], [145.334198, 94.0], [179.055496, 337.0], [187.098099, 157.0], [194.647598, 84.0], [201.112701, 170.0], [220.289597, 97.0], [538.517273, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 598.2828 Da; putative annotation: N/A; putative formula: C24H50N6O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B12_312:scan:1547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332608", "EXTRACTSCAN": "11069", "SCANS": "11069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05xr-9700001300-2033aa48846407a228c1"}, "peaks": [[59.012901, 999.0], [64.836502, 169.0], [71.013199, 726.0], [80.517502, 196.0], [85.029099, 259.0], [89.024002, 488.0], [91.891197, 345.0], [93.268402, 210.0], [101.024101, 387.0], [113.024696, 381.0], [117.9673, 177.0], [119.034698, 298.0], [123.331802, 200.0], [140.668594, 232.0], [143.693405, 203.0], [146.563202, 227.0], [162.050003, 214.0], [175.460693, 227.0], [179.055893, 283.0], [436.549194, 233.0], [615.28302, 393.0], [723.736084, 224.0], [777.333679, 862.0], [777.554626, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mitoxantrone (delta mass: 490.2063 Da; putative annotation: N/A; putative formula: C23H30N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_MXT:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332609", "EXTRACTSCAN": "11070", "SCANS": "11070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0009500000-2aaf5f79134361ee7b42"}, "peaks": [[66.001999, 45.0], [86.4105, 44.0], [106.007103, 48.0], [119.570396, 43.0], [295.071289, 59.0], [298.290588, 49.0], [303.155212, 186.0], [342.11969, 147.0], [346.406708, 57.0], [352.129913, 152.0], [364.13031, 84.0], [370.140289, 463.0], [383.148712, 746.0], [390.295807, 49.0], [443.193787, 999.0], [443.564911, 50.0], [458.595795, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 432.1051 Da; putative annotation: N/A; putative formula: C16H33O3PS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332610", "EXTRACTSCAN": "11071", "SCANS": "11071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7923230000-77debc89e422cd129812"}, "peaks": [[54.303101, 42.0], [59.013699, 159.0], [71.014, 650.0], [73.029701, 339.0], [85.029404, 418.0], [89.024597, 323.0], [92.928101, 96.0], [94.9254, 95.0], [97.420097, 41.0], [101.024696, 601.0], [113.024696, 536.0], [131.035202, 999.0], [149.046204, 243.0], [160.181198, 41.0], [172.010193, 47.0], [172.557999, 44.0], [191.057098, 234.0], [205.490601, 41.0], [212.008499, 50.0], [245.067902, 112.0], [263.077209, 329.0], [281.089203, 186.0], [299.098999, 54.0], [323.098999, 54.0], [335.100708, 101.0], [353.106201, 79.0], [395.120911, 823.0], [413.131805, 106.0], [467.141998, 532.0], [485.151306, 104.0], [536.265625, 51.0], [581.150024, 990.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 11.8899 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.941000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_D6_408:scan:549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332611", "EXTRACTSCAN": "11072", "SCANS": "11072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff0-1900000000-6241e2fca870acd71ab1"}, "peaks": [[59.013, 14.0], [67.284302, 11.0], [72.437302, 14.0], [77.039299, 23.0], [78.965103, 18.0], [90.653999, 12.0], [93.034203, 92.0], [95.049797, 244.0], [96.957901, 29.0], [96.975899, 27.0], [98.971497, 77.0], [100.872398, 12.0], [105.034203, 25.0], [115.467003, 11.0], [121.029602, 23.0], [122.969299, 179.0], [123.037598, 11.0], [123.044998, 999.0], [133.019104, 30.0], [133.029404, 707.0], [144.872101, 14.0], [146.868698, 33.0], [147.072495, 12.0], [150.477295, 12.0], [151.030197, 14.0], [151.039902, 749.0], [151.052597, 20.0], [160.934204, 407.0], [162.469498, 11.0], [163.2453, 13.0], [171.000793, 12.0], [177.372803, 13.0], [180.8591, 225.0], [180.940201, 115.0], [181.050507, 170.0], [181.065903, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 256.2401 Da; putative annotation: N/A; putative formula: C16H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:13423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332612", "EXTRACTSCAN": "11073", "SCANS": "11073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7940100000-00d87861e472869d2785"}, "peaks": [[57.033798, 37.0], [58.4552, 35.0], [59.0131, 117.0], [59.2108, 34.0], [68.324799, 31.0], [70.077003, 35.0], [70.8228, 29.0], [71.013199, 147.0], [75.008102, 633.0], [75.010002, 34.0], [84.990402, 59.0], [85.0289, 174.0], [87.008301, 183.0], [87.146599, 31.0], [91.914101, 41.0], [93.034302, 154.0], [99.008598, 168.0], [105.574501, 42.0], [111.045197, 78.0], [129.019302, 328.0], [137.024307, 321.0], [140.044296, 39.0], [155.034897, 225.0], [159.029694, 79.0], [175.115906, 45.0], [177.040298, 999.0], [177.047195, 62.0], [178.043503, 66.0], [182.269608, 37.0], [202.116196, 33.0], [205.977203, 39.0], [217.051407, 37.0], [220.318497, 40.0], [255.232895, 858.0], [256.236908, 167.0], [269.249115, 62.0], [279.234009, 51.0], [332.620789, 43.0], [380.603302, 42.0], [432.320709, 70.0], [433.280792, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 434.2665 Da; putative annotation: N/A; putative formula: C25H38O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332613", "EXTRACTSCAN": "11074", "SCANS": "11074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0941000000-a5bb91d94b79c6079044"}, "peaks": [[83.013802, 39.0], [93.0345, 80.0], [119.050301, 11.0], [124.016602, 24.0], [135.045197, 14.0], [139.040207, 22.0], [152.011597, 74.0], [153.128494, 33.0], [165.019394, 39.0], [166.027206, 245.0], [178.027206, 25.0], [181.050598, 999.0], [181.059204, 12.0], [181.065094, 13.0], [189.055801, 12.0], [193.050598, 149.0], [202.078796, 50.0], [254.058502, 22.0], [269.082001, 17.0], [287.092499, 818.0], [287.107208, 13.0], [327.217804, 214.0], [451.140411, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 63.1286 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332614", "EXTRACTSCAN": "11075", "SCANS": "11075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-ae7f9fbe67a948b21904"}, "peaks": [[57.028099, 30.0], [59.0117, 89.0], [61.984798, 248.0], [65.037697, 30.0], [77.038101, 30.0], [79.955399, 59.0], [81.029602, 30.0], [82.955002, 59.0], [89.008598, 30.0], [91.050201, 30.0], [92.0439, 30.0], [92.998299, 59.0], [94.972504, 30.0], [96.960503, 59.0], [98.984497, 30.0], [105.016296, 59.0], [107.0495, 59.0], [108.040604, 89.0], [109.0289, 30.0], [117.015099, 30.0], [118.0298, 30.0], [118.984497, 30.0], [120.036903, 174.0], [121.021301, 30.0], [122.0299, 30.0], [123.000603, 30.0], [129.050705, 59.0], [131.031494, 30.0], [132.042206, 89.0], [134.058807, 118.0], [135.041794, 59.0], [135.980896, 30.0], [137.021896, 59.0], [139.028, 30.0], [144.047104, 59.0], [147.0345, 30.0], [153.078705, 30.0], [154.026093, 30.0], [160.029404, 159.0], [161.556702, 30.0], [162.048294, 999.0], [162.996094, 30.0], [165.017303, 30.0], [179.066498, 30.0], [180.049606, 59.0], [195.027802, 59.0], [208.969894, 59.0], [224.036499, 30.0], [225.047302, 59.0], [225.180206, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Octyl gallate (delta mass: 203.962 Da; putative annotation: N/A; putative formula: C2HN6O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:5140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332615", "EXTRACTSCAN": "11076", "SCANS": "11076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017i-0921000000-29ce4f6d39b06ec2a657"}, "peaks": [[62.8596, 79.0], [65.18, 74.0], [69.527496, 91.0], [75.273003, 78.0], [111.008797, 165.0], [117.380997, 88.0], [123.009102, 122.0], [125.0243, 999.0], [127.003502, 125.0], [136.9879, 97.0], [139.003693, 248.0], [140.011597, 381.0], [148.336899, 84.0], [165.004395, 135.0], [168.006393, 330.0], [169.014404, 654.0], [201.942505, 100.0], [280.131195, 192.0], [281.139191, 526.0], [297.233887, 85.0], [298.429688, 91.0], [321.118896, 237.0], [350.020508, 79.0], [375.019592, 95.0], [415.506714, 89.0], [454.325714, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 132.0787 Da; putative annotation: N/A; putative formula: C6H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:3468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332616", "EXTRACTSCAN": "11077", "SCANS": "11077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7j-3913000000-67e2f58666032f6c99a9"}, "peaks": [[50.358898, 51.0], [51.2686, 43.0], [55.733501, 53.0], [59.012798, 140.0], [62.698399, 48.0], [71.012802, 98.0], [71.842102, 49.0], [75.007698, 105.0], [85.028297, 71.0], [85.682503, 42.0], [92.8423, 46.0], [96.959, 186.0], [99.007698, 182.0], [104.739197, 43.0], [111.164398, 42.0], [115.718498, 58.0], [120.359398, 45.0], [129.018204, 327.0], [131.070297, 787.0], [133.432098, 50.0], [146.081299, 214.0], [157.178207, 46.0], [159.029007, 95.0], [170.922806, 46.0], [173.6185, 47.0], [177.039597, 666.0], [188.984604, 48.0], [195.049896, 103.0], [210.912598, 112.0], [217.119202, 54.0], [222.785294, 55.0], [234.106094, 46.0], [263.088013, 51.0], [303.500305, 64.0], [309.118286, 999.0], [309.206512, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetic acid (delta mass: 83.9613 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0086_3:scan:607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332617", "EXTRACTSCAN": "11078", "SCANS": "11078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-15b4c9b954769c3903f7"}, "peaks": [[59.0126, 11.0], [61.987099, 58.0], [130.065002, 86.0], [174.055206, 999.0], [175.058701, 61.0], [195.174896, 24.0], [211.206299, 12.0], [212.011505, 50.0], [213.488907, 15.0], [213.498993, 18.0], [257.139313, 20.0], [257.175812, 45.0], [257.19519, 14.0], [257.2117, 16.0], [258.018005, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 262.0456 Da; putative annotation: N/A; putative formula: C17H10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332618", "EXTRACTSCAN": "11079", "SCANS": "11079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-b2059f6d6bd70a0ae405"}, "peaks": [[50.692402, 21.0], [54.510399, 22.0], [55.878502, 24.0], [59.012402, 105.0], [61.987, 34.0], [65.564796, 22.0], [69.415001, 21.0], [71.0121, 64.0], [72.991699, 62.0], [81.184502, 25.0], [85.027901, 82.0], [86.478897, 27.0], [89.267998, 25.0], [93.033203, 167.0], [111.044197, 62.0], [113.023003, 78.0], [120.041199, 32.0], [134.036102, 172.0], [137.022797, 49.0], [138.935593, 26.0], [155.033096, 37.0], [173.029495, 53.0], [173.044601, 999.0], [177.468506, 29.0], [193.035004, 30.0], [193.050201, 143.0], [206.221497, 28.0], [259.06131, 61.0], [259.09729, 45.0], [367.104309, 72.0], [418.519104, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Citramalic acid (delta mass: 156.0787 Da; putative annotation: N/A; putative formula: C8H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332619", "EXTRACTSCAN": "11080", "SCANS": "11080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9701000000-eb78f323ab98a412b739"}, "peaks": [[57.033501, 24.0], [59.012798, 79.0], [69.033401, 14.0], [71.012901, 42.0], [72.991898, 52.0], [73.028503, 78.0], [75.007797, 37.0], [83.049202, 27.0], [85.023697, 16.0], [85.028503, 999.0], [87.007698, 498.0], [87.044197, 35.0], [89.023399, 15.0], [95.049599, 19.0], [97.028603, 22.0], [99.043999, 30.0], [101.023201, 99.0], [103.039001, 166.0], [107.049301, 38.0], [109.029198, 15.0], [109.064697, 21.0], [111.044197, 40.0], [113.023598, 27.0], [113.059998, 29.0], [115.039101, 22.0], [121.064903, 21.0], [123.044197, 24.0], [123.080299, 15.0], [125.059898, 25.0], [127.039101, 18.0], [129.018494, 21.0], [137.059998, 14.0], [139.075806, 23.0], [141.055099, 14.0], [147.018906, 18.0], [147.029007, 909.0], [151.076004, 14.0], [153.091003, 14.0], [155.070694, 72.0], [165.054703, 16.0], [165.090897, 15.0], [167.070206, 18.0], [181.086899, 14.0], [211.097504, 15.0], [219.764404, 56.0], [259.111511, 17.0], [285.09729, 43.0], [285.133911, 27.0], [303.108398, 255.0], [303.144989, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 143.0366 Da; putative annotation: N/A; putative formula: C9H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332620", "EXTRACTSCAN": "11081", "SCANS": "11081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5910000000-208ac7ff627d4634dd92"}, "peaks": [[58.004601, 20.0], [59.009499, 13.0], [59.012501, 420.0], [71.012398, 562.0], [72.991501, 34.0], [73.028099, 100.0], [75.0075, 12.0], [78.957497, 15.0], [83.012299, 39.0], [85.028099, 138.0], [87.0075, 119.0], [89.023003, 961.0], [94.979202, 29.0], [95.012299, 35.0], [96.958603, 23.0], [96.968102, 17.0], [97.027901, 17.0], [99.007599, 50.0], [101.023003, 584.0], [101.028503, 12.0], [101.0298, 20.0], [113.023102, 472.0], [113.031097, 16.0], [116.049202, 413.0], [116.057503, 15.0], [119.025101, 15.0], [119.033699, 323.0], [125.022797, 13.0], [129.018295, 16.0], [131.033707, 232.0], [135.043793, 19.0], [137.0233, 13.0], [143.033798, 78.0], [147.315399, 15.0], [149.044296, 28.0], [159.029099, 45.0], [160.039307, 999.0], [161.023102, 25.0], [161.044403, 402.0], [161.058304, 12.0], [179.055206, 295.0], [202.050095, 147.0], [205.033493, 12.0], [221.065903, 373.0], [262.071686, 80.0], [263.077087, 38.0], [304.081909, 93.0], [322.092896, 32.0], [364.103912, 75.0], [387.166901, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 130.0992 Da; putative annotation: N/A; putative formula: C7H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:1784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332621", "EXTRACTSCAN": "11082", "SCANS": "11082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-7904000000-9d932109a8949df7d14b"}, "peaks": [[55.018101, 11.0], [57.033699, 13.0], [58.005299, 28.0], [59.010399, 14.0], [59.013199, 214.0], [71.013397, 495.0], [72.9925, 37.0], [73.028999, 96.0], [83.013702, 40.0], [85.024696, 10.0], [85.029198, 120.0], [87.008499, 29.0], [89.0242, 557.0], [95.013702, 21.0], [96.9599, 18.0], [97.029198, 16.0], [99.008598, 41.0], [101.024498, 596.0], [113.024498, 301.0], [119.035004, 319.0], [125.0243, 14.0], [129.018997, 12.0], [131.034805, 31.0], [143.034805, 77.0], [147.102798, 140.0], [149.044998, 20.0], [159.0298, 64.0], [161.0457, 567.0], [179.056396, 63.0], [309.154999, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 32.026 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332622", "EXTRACTSCAN": "11083", "SCANS": "11083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9410000000-833a73b59c91f551e59e"}, "peaks": [[56.726601, 66.0], [57.033798, 281.0], [58.005299, 118.0], [59.0131, 303.0], [60.027599, 68.0], [61.750702, 64.0], [61.7817, 59.0], [62.585999, 67.0], [69.555199, 64.0], [70.707603, 64.0], [71.013298, 412.0], [72.992798, 70.0], [74.372299, 68.0], [74.437798, 73.0], [79.7052, 78.0], [83.013496, 90.0], [85.029198, 410.0], [87.0084, 999.0], [89.024101, 173.0], [99.008598, 311.0], [107.661201, 80.0], [111.008904, 167.0], [115.039703, 131.0], [119.640198, 90.0], [129.019196, 975.0], [141.018997, 97.0], [159.029999, 275.0], [191.056305, 255.0], [209.066895, 657.0], [209.099304, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of d-Dethiobiotin CollisionEnergy:102040 (delta mass: 48.0035 Da; putative annotation: N/A; putative formula: C4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332623", "EXTRACTSCAN": "11084", "SCANS": "11084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0390000000-175e6e4023ded6f27325"}, "peaks": [[85.458504, 24.0], [148.039703, 36.0], [148.041397, 76.0], [148.043198, 117.0], [148.044907, 109.0], [148.0466, 65.0], [148.048294, 25.0], [155.113007, 27.0], [155.114899, 98.0], [155.116699, 184.0], [155.1185, 264.0], [155.120407, 230.0], [155.122192, 140.0], [155.123993, 55.0], [169.128799, 24.0], [169.130905, 77.0], [169.132996, 132.0], [169.135101, 164.0], [169.137207, 122.0], [169.139297, 69.0], [170.115601, 23.0], [170.117706, 28.0], [170.119797, 25.0], [190.668396, 26.0], [190.670898, 24.0], [213.115601, 62.0], [213.118607, 191.0], [213.121506, 342.0], [213.124496, 467.0], [213.127396, 387.0], [213.130402, 231.0], [213.133301, 87.0], [213.136307, 21.0], [217.133896, 36.0], [217.136993, 44.0], [217.139999, 37.0], [217.143097, 21.0], [218.444595, 24.0], [231.377197, 26.0], [231.380493, 30.0], [231.383804, 24.0], [261.113403, 75.0], [261.117401, 282.0], [261.121399, 611.0], [261.125397, 965.0], [261.129395, 999.0], [261.133392, 656.0], [261.13739, 325.0], [261.141388, 89.0], [261.145386, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2-hydroxy-4,7,7-trimethyl-5-bicyclo[2.2.1]heptanyl)oxy]oxane-3,4,5-triol (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:2312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332624", "EXTRACTSCAN": "11085", "SCANS": "11085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l0-5606940000-3c9ad242272b3be2626a"}, "peaks": [[59.013302, 160.0], [71.013397, 196.0], [73.029099, 45.0], [83.013702, 17.0], [85.029198, 69.0], [87.008499, 12.0], [89.0242, 50.0], [99.008797, 38.0], [101.024399, 192.0], [113.024498, 103.0], [119.034897, 14.0], [125.024498, 15.0], [131.034897, 159.0], [143.035095, 17.0], [149.045502, 20.0], [159.029602, 31.0], [161.045593, 215.0], [331.1763, 696.0], [463.218506, 999.0], [523.23938, 519.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 458.337 Da; putative annotation: N/A; putative formula: C25H42N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.393000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096850_n:scan:2319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332625", "EXTRACTSCAN": "11086", "SCANS": "11086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9701600000-e8976173c549c32b6f73"}, "peaks": [[51.3992, 19.0], [59.009701, 30.0], [59.012402, 497.0], [71.012299, 348.0], [74.435501, 22.0], [78.957497, 28.0], [80.969398, 22.0], [83.048798, 35.0], [85.027802, 48.0], [89.023003, 445.0], [101.023102, 233.0], [109.064697, 84.0], [112.984398, 306.0], [113.022903, 208.0], [117.0149, 25.0], [119.033699, 143.0], [122.9207, 28.0], [125.0961, 51.0], [143.033997, 35.0], [152.994705, 40.0], [161.045303, 35.0], [179.055405, 76.0], [190.6064, 25.0], [297.244598, 71.0], [365.233185, 89.0], [372.880493, 27.0], [385.349213, 138.0], [411.325989, 44.0], [413.348389, 27.0], [457.332703, 999.0], [569.22998, 25.0], [637.423828, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 266.1188 Da; putative annotation: N/A; putative formula: C11H22O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096890_n:scan:894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332626", "EXTRACTSCAN": "11087", "SCANS": "11087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7930000000-0fcbd6d583251718e2ff"}, "peaks": [[59.012402, 864.0], [71.012497, 455.0], [73.028, 233.0], [85.028, 202.0], [87.007301, 368.0], [89.023003, 999.0], [95.049004, 79.0], [97.028099, 95.0], [99.0075, 303.0], [101.023102, 519.0], [103.038803, 155.0], [113.023102, 319.0], [115.038597, 124.0], [119.033798, 107.0], [125.022903, 273.0], [127.038498, 65.0], [129.381805, 58.0], [131.033905, 294.0], [137.023499, 88.0], [143.033798, 203.0], [145.049698, 72.0], [147.043594, 63.0], [149.044601, 166.0], [151.111496, 223.0], [163.060196, 439.0], [165.055405, 255.0], [166.062607, 93.0], [177.127197, 258.0], [179.070602, 113.0], [179.106995, 80.0], [181.086197, 121.0], [189.099701, 77.0], [191.055801, 159.0], [195.102005, 195.0], [205.071106, 207.0], [221.118301, 162.0], [223.020096, 66.0], [223.060303, 88.0], [223.145004, 240.0], [239.128296, 404.0], [253.883194, 59.0], [265.090515, 58.0], [269.016998, 95.0], [283.119995, 221.0], [289.070587, 97.0], [293.087585, 192.0], [302.619812, 67.0], [425.131805, 143.0], [494.123901, 59.0], [521.223022, 140.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 134.0372 Da; putative annotation: RESORCINOL MONOACETATE; putative formula: C8H6O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332627", "EXTRACTSCAN": "11088", "SCANS": "11088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-1921000000-88108cb5536a9fa46d87"}, "peaks": [[55.0079, 67.0], [60.373699, 59.0], [65.976196, 64.0], [74.903, 56.0], [91.905899, 61.0], [109.029503, 345.0], [112.591003, 63.0], [123.0448, 446.0], [133.028503, 97.0], [134.604706, 59.0], [150.031601, 244.0], [151.039703, 999.0], [172.144897, 60.0], [173.459793, 236.0], [206.335999, 64.0], [231.481201, 59.0], [234.098007, 70.0], [236.273697, 69.0], [255.065399, 188.0], [273.076599, 102.0], [290.901611, 80.0], [303.087189, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 262.1415 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332628", "EXTRACTSCAN": "11089", "SCANS": "11089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9331000000-d252dff92c9c1ce1dd56"}, "peaks": [[51.814999, 48.0], [53.154999, 75.0], [56.747101, 59.0], [59.013901, 755.0], [61.8256, 66.0], [61.909698, 65.0], [68.995598, 117.0], [71.014, 542.0], [73.029503, 250.0], [77.750603, 65.0], [80.932297, 67.0], [83.014, 157.0], [85.029503, 280.0], [85.724998, 62.0], [89.024902, 79.0], [91.462196, 393.0], [101.024597, 442.0], [108.022102, 102.0], [113.024597, 188.0], [161.045807, 229.0], [181.830002, 74.0], [185.583893, 94.0], [212.290298, 83.0], [230.742493, 80.0], [263.149811, 999.0], [395.192291, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.2111 Da; putative annotation: Maltotetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096871_n:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332629", "EXTRACTSCAN": "11090", "SCANS": "11090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9511000000-2ecfe941a52b45c4f8c6"}, "peaks": [[55.834999, 64.0], [59.012199, 259.0], [61.3041, 69.0], [68.841904, 70.0], [68.881599, 68.0], [71.012199, 242.0], [73.028198, 115.0], [87.007401, 108.0], [89.023102, 415.0], [94.772797, 64.0], [96.958702, 999.0], [101.023201, 361.0], [113.0233, 246.0], [119.033203, 112.0], [133.012695, 130.0], [139.416199, 70.0], [140.220993, 71.0], [161.044601, 228.0], [179.055298, 401.0], [219.951401, 80.0], [220.889893, 78.0], [229.2211, 74.0], [283.630096, 78.0], [287.747589, 75.0], [383.119995, 204.0], [399.897095, 77.0], [754.323792, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 130.0268 Da; putative annotation: CITRAMALATE; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_007:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332630", "EXTRACTSCAN": "11091", "SCANS": "11091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9100000000-6cd6b9672a229bf83d6e"}, "peaks": [[57.033901, 106.0], [59.013302, 107.0], [71.012901, 49.0], [73.028801, 69.0], [80.206001, 45.0], [85.028503, 61.0], [87.007698, 999.0], [99.0784, 52.0], [109.379402, 48.0], [113.024002, 69.0], [129.018494, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 302.2093 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-NEB24c:scan:7490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332631", "EXTRACTSCAN": "11092", "SCANS": "11092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i01-8911200000-9cc841e2f33eb0b066cd"}, "peaks": [[52.304901, 45.0], [54.608898, 50.0], [58.004299, 51.0], [59.012299, 407.0], [71.0121, 780.0], [72.991402, 63.0], [73.027901, 160.0], [83.012001, 106.0], [85.027901, 286.0], [87.007004, 93.0], [87.044098, 49.0], [89.022598, 386.0], [92.108704, 64.0], [92.186401, 65.0], [92.191803, 225.0], [95.012299, 76.0], [96.958397, 614.0], [98.954399, 183.0], [99.007103, 139.0], [101.022697, 823.0], [101.028801, 78.0], [113.022797, 470.0], [115.9189, 338.0], [116.927002, 999.0], [119.033401, 199.0], [141.633102, 78.0], [143.033493, 88.0], [152.993805, 107.0], [159.028305, 117.0], [161.0439, 669.0], [177.038696, 157.0], [179.054901, 86.0], [243.6091, 65.0], [271.025513, 124.0], [277.215302, 74.0], [295.22821, 445.0], [300.026703, 562.0], [301.034698, 311.0], [417.250092, 731.0], [450.705597, 77.0], [463.088409, 141.0], [463.204315, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 155.0591 Da; putative annotation: (1S,3R)-1-Aminocyclopentane-1,3-dicarboxylic acid; putative formula: C7H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "820.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332632", "EXTRACTSCAN": "11093", "SCANS": "11093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-2900000000-cceec32943043fc584df"}, "peaks": [[71.014099, 127.0], [76.408897, 21.0], [85.030098, 202.0], [89.024803, 143.0], [93.366898, 21.0], [95.014801, 175.0], [101.025597, 28.0], [104.579803, 19.0], [110.870399, 20.0], [111.0467, 33.0], [112.042099, 19.0], [113.025703, 999.0], [128.072296, 635.0], [143.0345, 45.0], [161.044495, 289.0], [172.059998, 724.0], [179.054001, 249.0], [485.152802, 87.0], [764.498779, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 302.1385 Da; putative annotation: (5Z)-3-(.beta.-D-Glucopyranosyloxy)oct-5-enoic acid; putative formula: C14H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096961_n:scan:881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332633", "EXTRACTSCAN": "11094", "SCANS": "11094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9206100000-4306df75c88de3d86578"}, "peaks": [[52.972401, 118.0], [57.0331, 224.0], [59.012402, 999.0], [71.012299, 222.0], [73.027901, 487.0], [75.416298, 120.0], [87.414299, 160.0], [89.022797, 155.0], [91.107498, 139.0], [99.0438, 171.0], [101.022797, 443.0], [113.023598, 161.0], [161.0439, 208.0], [337.151215, 944.0], [345.134491, 228.0], [379.161896, 638.0], [389.230713, 172.0], [431.807587, 153.0], [450.959686, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 226.1222 Da; putative annotation: 4-Oxododecanedioic acid; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332634", "EXTRACTSCAN": "11095", "SCANS": "11095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9841500000-4b522e94dcdbfc023309"}, "peaks": [[59.014099, 905.0], [71.014198, 313.0], [85.031097, 53.0], [89.024803, 506.0], [101.024902, 388.0], [113.025398, 231.0], [119.035698, 250.0], [146.940201, 41.0], [163.041504, 60.0], [163.113403, 62.0], [181.124496, 585.0], [199.134995, 62.0], [207.101593, 37.0], [219.324799, 40.0], [225.1138, 444.0], [243.124405, 280.0], [249.1147, 72.0], [267.123291, 46.0], [361.087891, 51.0], [361.193207, 93.0], [387.171112, 159.0], [405.180206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid, 2-[3-(3,7-dimethyl-2,6-octadien-1-yl)-2,6-dihydroxybenzoyl]-5-formyl-3-hydroxy- (delta mass: 438.1681 Da; putative annotation: 11-Ketofluprostenol; putative formula: C23H25F3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3114:scan:505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332635", "EXTRACTSCAN": "11096", "SCANS": "11096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0322900000-cf46d13ddac568b82f2a"}, "peaks": [[103.019897, 21.0], [121.0298, 115.0], [147.007507, 40.0], [159.080795, 21.0], [165.018906, 173.0], [173.0616, 11.0], [177.126999, 11.0], [190.998001, 86.0], [227.141602, 17.0], [245.155304, 55.0], [271.134186, 208.0], [272.140411, 12.0], [289.143005, 18.0], [305.0802, 16.0], [306.088196, 19.0], [307.1008, 19.0], [347.164703, 16.0], [350.077698, 35.0], [375.161194, 172.0], [376.165802, 25.0], [393.171997, 23.0], [419.1521, 155.0], [420.151611, 16.0], [437.162201, 999.0], [438.164001, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 4-O-acetyl-6-deoxy-.alpha.-L-mannopyranoside (delta mass: 1040.2486 Da; putative annotation: N/A; putative formula: C36H57N4O25PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1559.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_RE12_01_3001:scan:273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332636", "EXTRACTSCAN": "11097", "SCANS": "11097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0008090000-f9bb40e5e88fb9bfa468"}, "peaks": [[284.037201, 14.0], [287.022003, 24.0], [315.015411, 603.0], [316.022308, 252.0], [317.031799, 13.0], [330.041687, 89.0], [331.044708, 152.0], [332.051605, 16.0], [358.034485, 12.0], [519.116516, 999.0], [520.117981, 202.0], [521.116821, 29.0], [739.188293, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381268-01!6-[4,5-dihydroxy-6-methyl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 562.1639 Da; putative annotation: N/A; putative formula: C24H35O11PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1123.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_RG9_01_3191:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332637", "EXTRACTSCAN": "11098", "SCANS": "11098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0022090000-0d5af416f9b2fc7e6ba1"}, "peaks": [[85.0298, 16.0], [269.044312, 30.0], [282.055389, 15.0], [293.0448, 226.0], [294.05069, 20.0], [311.055786, 40.0], [314.056885, 12.0], [323.05661, 33.0], [341.070312, 39.0], [353.065613, 36.0], [397.092987, 221.0], [398.093811, 16.0], [457.113495, 19.0], [561.161072, 999.0], [562.16272, 208.0], [563.167297, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 304.1339 Da; putative annotation: N/A; putative formula: C16H21N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN24e:scan:6126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332638", "EXTRACTSCAN": "11099", "SCANS": "11099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-9400200000-7706fff6883c19d7d06d"}, "peaks": [[50.354599, 27.0], [58.004299, 22.0], [59.012199, 211.0], [71.0121, 342.0], [72.991402, 20.0], [73.027603, 26.0], [85.027603, 47.0], [87.007103, 23.0], [89.016998, 18.0], [89.022697, 637.0], [89.028603, 12.0], [92.190102, 14.0], [96.958397, 999.0], [98.954201, 38.0], [101.022697, 250.0], [111.007004, 18.0], [113.022697, 69.0], [119.033699, 36.0], [125.022697, 22.0], [131.033401, 249.0], [141.090393, 132.0], [149.044098, 313.0], [171.101501, 26.0], [173.008102, 14.0], [191.017899, 10.0], [191.054703, 124.0], [373.149506, 10.0], [453.180298, 698.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 558.1806 Da; putative annotation: N/A; putative formula: C43H26O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332639", "EXTRACTSCAN": "11100", "SCANS": "11100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3b-7932010000-1752c5e581491b5d3f83"}, "peaks": [[53.531898, 365.0], [59.012798, 522.0], [59.285599, 329.0], [71.012901, 459.0], [78.373497, 317.0], [89.023697, 999.0], [96.514297, 380.0], [101.023499, 923.0], [103.986801, 416.0], [113.023499, 978.0], [131.033997, 932.0], [150.969406, 329.0], [179.055099, 603.0], [208.196503, 414.0], [221.067398, 618.0], [263.075195, 434.0], [395.118011, 999.0], [595.621704, 485.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 396.251 Da; putative annotation: N/A; putative formula: C22H36O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:10728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332640", "EXTRACTSCAN": "11101", "SCANS": "11101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fri-8913000000-54b735e5c3c410c21278"}, "peaks": [[51.482201, 51.0], [51.697201, 46.0], [53.643799, 42.0], [53.8745, 55.0], [57.602798, 43.0], [59.013199, 397.0], [70.036201, 47.0], [70.240601, 49.0], [71.013199, 278.0], [83.049599, 60.0], [85.029099, 62.0], [89.024002, 999.0], [91.914101, 61.0], [101.0242, 369.0], [110.136597, 56.0], [113.024399, 244.0], [119.034897, 237.0], [125.024399, 126.0], [131.034805, 417.0], [137.493805, 53.0], [143.035095, 103.0], [149.045197, 325.0], [169.014297, 78.0], [170.479599, 54.0], [179.056198, 134.0], [181.029999, 56.0], [191.056107, 137.0], [205.123306, 138.0], [233.0457, 64.0], [262.568604, 53.0], [264.515991, 55.0], [300.027893, 162.0], [300.869598, 55.0], [310.711914, 60.0], [315.160889, 280.0], [316.164307, 79.0], [337.141693, 114.0], [349.104492, 57.0], [369.772614, 65.0], [411.202698, 64.0], [450.814514, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 103.0255 Da; putative annotation: N/A; putative formula: C3H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC4-0803-NEG:scan:3695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332641", "EXTRACTSCAN": "11102", "SCANS": "11102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-336097309459151ca98b"}, "peaks": [[41.999599, 128.0], [116.050697, 426.0], [118.063698, 107.0], [128.050095, 168.0], [144.043594, 999.0], [146.066299, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 410.2885 Da; putative annotation: N/A; putative formula: C21H38N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:7545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332642", "EXTRACTSCAN": "11103", "SCANS": "11103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0173-9861100000-57b9c0d129c827324611"}, "peaks": [[59.012699, 471.0], [60.134899, 25.0], [61.501202, 31.0], [62.133099, 29.0], [68.810997, 27.0], [71.012802, 296.0], [73.028397, 47.0], [75.7285, 28.0], [85.028198, 103.0], [89.023399, 747.0], [101.023201, 79.0], [113.023399, 312.0], [128.034195, 34.0], [130.086395, 82.0], [131.033798, 178.0], [149.0448, 194.0], [149.057205, 45.0], [149.9729, 32.0], [175.038803, 114.0], [193.031006, 20.0], [193.049805, 628.0], [207.064102, 37.0], [217.049896, 64.0], [235.060806, 178.0], [265.071686, 999.0], [325.092987, 323.0], [427.292206, 211.0], [439.123688, 50.0], [499.314697, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 604.2297 Da; putative annotation: N/A; putative formula: C34H36O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:8164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332643", "EXTRACTSCAN": "11104", "SCANS": "11104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0173-8963000000-a9cb17562f1ed8565b99"}, "peaks": [[56.869202, 86.0], [59.012901, 328.0], [62.3871, 94.0], [67.986504, 100.0], [70.508598, 101.0], [71.012802, 337.0], [89.0233, 725.0], [100.857597, 100.0], [113.023598, 280.0], [130.634201, 119.0], [131.033997, 150.0], [149.044403, 231.0], [175.0392, 298.0], [179.551407, 92.0], [193.049606, 553.0], [214.596298, 98.0], [223.513, 116.0], [235.059692, 179.0], [265.070709, 999.0], [315.291687, 107.0], [325.093201, 481.0], [377.161194, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(1aS,1bS,2S,5aR,6S,6aS)-1a-(hydroxymethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,5a,6,6a-tetrahydro-1bH-oxireno[5,6]cyclopenta[1,3-c]pyran-6-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (delta mass: 538.1894 Da; putative annotation: N/A; putative formula: C28H34N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1075.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_RE3_01_8489:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332644", "EXTRACTSCAN": "11105", "SCANS": "11105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0930040000-840efabcd8d66d809e9d"}, "peaks": [[113.023003, 12.0], [125.026703, 18.0], [132.020706, 26.0], [133.031006, 50.0], [134.037506, 173.0], [135.044495, 13.0], [137.0242, 20.0], [149.060303, 82.0], [151.040405, 28.0], [160.016006, 242.0], [161.023605, 21.0], [162.0298, 14.0], [163.040207, 41.0], [175.0401, 858.0], [176.042099, 15.0], [177.054794, 13.0], [178.0271, 39.0], [181.050598, 32.0], [193.050995, 433.0], [194.054901, 17.0], [217.087006, 15.0], [218.059601, 20.0], [233.079605, 22.0], [261.077606, 646.0], [262.081207, 45.0], [273.076691, 12.0], [291.087006, 15.0], [357.098511, 18.0], [375.110199, 115.0], [376.115112, 10.0], [522.138428, 14.0], [537.162903, 999.0], [538.164185, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C4:scan:916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332645", "EXTRACTSCAN": "11106", "SCANS": "11106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2049000000-eed800cb09a6b775a1cb"}, "peaks": [[59.013199, 88.0], [59.384201, 10.0], [61.028702, 21.0], [61.311798, 12.0], [65.560501, 10.0], [65.6045, 11.0], [71.0131, 22.0], [73.028999, 170.0], [75.008499, 12.0], [75.471901, 12.0], [85.029297, 19.0], [85.467796, 10.0], [85.898804, 10.0], [93.034599, 13.0], [99.0448, 30.0], [101.024498, 15.0], [111.081802, 13.0], [115.039703, 13.0], [125.097099, 19.0], [130.850998, 11.0], [187.0979, 19.0], [201.113693, 14.0], [211.076797, 71.0], [213.092804, 15.0], [219.082993, 13.0], [223.076904, 43.0], [223.456894, 13.0], [225.092804, 24.0], [235.076294, 35.0], [237.092102, 130.0], [237.678604, 14.0], [239.071793, 12.0], [255.102402, 164.0], [267.101715, 74.0], [268.106812, 45.0], [269.081299, 25.0], [293.118896, 39.0], [294.122894, 37.0], [299.128998, 80.0], [311.092896, 38.0], [311.129791, 60.0], [312.133789, 15.0], [327.125, 29.0], [329.139313, 999.0], [355.118408, 24.0], [373.127197, 94.0], [373.166809, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 356.1478 Da; putative annotation: N/A; putative formula: C10H24N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E4_Bell_pepper:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332646", "EXTRACTSCAN": "11107", "SCANS": "11107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05cl-9530000000-05d028673ab1ca40f52c"}, "peaks": [[52.6852, 33.0], [55.7715, 30.0], [57.0928, 28.0], [57.096001, 28.0], [59.010601, 32.0], [59.013302, 823.0], [59.654701, 29.0], [61.987499, 68.0], [67.688004, 33.0], [68.995499, 48.0], [69.034103, 40.0], [71.009598, 53.0], [71.013199, 860.0], [72.371803, 37.0], [73.029198, 45.0], [75.0084, 54.0], [85.0289, 156.0], [89.0243, 999.0], [97.029404, 57.0], [99.0084, 211.0], [101.024399, 259.0], [108.391899, 38.0], [111.009499, 38.0], [112.985901, 94.0], [113.024597, 90.0], [114.556999, 35.0], [115.040001, 50.0], [125.0243, 541.0], [131.035202, 240.0], [136.050507, 38.0], [149.0466, 165.0], [165.092896, 335.0], [180.116898, 44.0], [181.086105, 242.0], [191.055893, 82.0], [205.051498, 41.0], [233.066101, 416.0], [293.089905, 925.0], [338.349915, 45.0], [367.391907, 39.0], [398.251892, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 45.6682 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "694.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-02:scan:3945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332647", "EXTRACTSCAN": "11108", "SCANS": "11108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0014009000-8bdc249388ae3a1f525c"}, "peaks": [[72.069504, 25.0], [72.0746, 13.0], [237.2229, 93.0], [263.237701, 61.0], [266.248993, 11.0], [268.264313, 14.0], [349.348389, 97.0], [366.375092, 76.0], [367.35849, 53.0], [392.3909, 337.0], [408.385406, 50.0], [600.606812, 26.0], [616.602417, 28.0], [618.621887, 44.0], [648.630676, 999.0], [649.637878, 27.0], [694.636414, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:4 (delta mass: 730.5979 Da; putative annotation: N/A; putative formula: C43H78N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1497.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S02:scan:3601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332648", "EXTRACTSCAN": "11109", "SCANS": "11109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc0-0056200900-4986b8cd7fc8e72505b7"}, "peaks": [[140.012405, 51.0], [196.038406, 45.0], [205.195694, 18.0], [259.243591, 83.0], [279.232697, 24.0], [283.264709, 582.0], [284.2677, 33.0], [300.948212, 18.0], [303.233704, 826.0], [304.237396, 50.0], [462.300201, 11.0], [480.309204, 60.0], [715.577209, 24.0], [728.525574, 12.0], [729.531311, 18.0], [766.540527, 999.0], [767.544678, 125.0], [1497.1427, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 388.145 Da; putative annotation: N/A; putative formula: C22H29PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332649", "EXTRACTSCAN": "11110", "SCANS": "11110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1905000000-5ed92f48f207b24c3eba"}, "peaks": [[59.014702, 24.0], [59.7826, 21.0], [71.014702, 24.0], [73.026703, 72.0], [81.031502, 24.0], [83.010696, 21.0], [87.007797, 21.0], [89.019798, 72.0], [97.028801, 48.0], [101.022697, 97.0], [113.022797, 24.0], [114.415001, 21.0], [115.035202, 21.0], [119.030602, 48.0], [121.752197, 21.0], [131.029907, 24.0], [133.051697, 24.0], [143.033203, 172.0], [146.0271, 21.0], [146.4758, 21.0], [149.017593, 21.0], [160.5466, 24.0], [160.917206, 21.0], [161.045593, 999.0], [161.372192, 21.0], [161.632904, 21.0], [162.042297, 21.0], [163.054703, 24.0], [164.720703, 21.0], [178.513107, 21.0], [179.052399, 439.0], [221.070206, 21.0], [259.08429, 21.0], [263.078613, 121.0], [281.088287, 72.0], [305.1073, 21.0], [323.091095, 48.0], [340.051086, 24.0], [341.114502, 601.0], [341.862488, 21.0], [342.991089, 21.0], [343.110901, 21.0], [387.117798, 442.0], [388.108398, 21.0], [391.006989, 21.0], [395.2229, 21.0], [503.167511, 21.0], [623.213074, 21.0], [683.235779, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acuminoside (delta mass: 84.0206 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:11149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332650", "EXTRACTSCAN": "11111", "SCANS": "11111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8910000000-47a0129eecdbf9f7c542"}, "peaks": [[54.501099, 75.0], [55.018299, 79.0], [59.013199, 558.0], [59.586399, 88.0], [59.630001, 76.0], [60.458401, 74.0], [61.959599, 79.0], [69.453201, 82.0], [71.013298, 391.0], [76.124901, 80.0], [76.509102, 94.0], [85.028999, 107.0], [89.024101, 999.0], [91.912598, 144.0], [92.917801, 85.0], [101.0242, 374.0], [102.068001, 96.0], [107.4543, 92.0], [112.985497, 109.0], [113.024498, 332.0], [115.076599, 114.0], [119.034698, 223.0], [129.511795, 85.0], [131.035004, 365.0], [137.498199, 87.0], [149.045303, 217.0], [151.586594, 86.0], [159.603806, 82.0], [161.046005, 119.0], [163.040207, 108.0], [164.3965, 107.0], [167.605194, 85.0], [179.056396, 118.0], [191.056198, 319.0], [194.786896, 100.0], [265.765808, 109.0], [265.826111, 86.0], [269.139404, 177.0], [282.564606, 98.0], [285.040894, 138.0], [443.165802, 108.0], [464.925507, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:26_b3t2_blank:scan:3486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332651", "EXTRACTSCAN": "11112", "SCANS": "11112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0091000000-198cc5a6c8081b61cf21"}, "peaks": [[59.274101, 14.0], [66.930801, 14.0], [71.012901, 63.0], [78.1642, 14.0], [112.984497, 41.0], [220.124695, 29.0], [220.146805, 228.0], [220.169296, 21.0], [221.154404, 648.0], [235.133499, 20.0], [236.105194, 999.0], [275.129395, 19.0], [275.164886, 25.0], [276.087097, 21.0], [293.176392, 328.0], [302.686096, 24.0], [304.080109, 137.0], [321.119995, 18.0], [361.161987, 144.0], [425.430389, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 115.0649 Da; putative annotation: N/A; putative formula: C4H10N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:11:scan:306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332652", "EXTRACTSCAN": "11113", "SCANS": "11113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-4905000000-4f402b74b24e3b59d3a7"}, "peaks": [[70.751099, 30.0], [71.014, 238.0], [72.493698, 33.0], [89.0252, 493.0], [94.154099, 40.0], [100.5606, 40.0], [101.025497, 297.0], [112.897598, 167.0], [113.025902, 187.0], [114.057098, 245.0], [119.036003, 208.0], [143.0354, 56.0], [151.039398, 37.0], [161.044296, 51.0], [179.054306, 241.0], [179.877594, 41.0], [341.1091, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 310.2156 Da; putative annotation: N/A; putative formula: C19H26N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332653", "EXTRACTSCAN": "11114", "SCANS": "11114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-0090000000-94efe422cd69bd96cb72"}, "peaks": [[71.014, 63.0], [99.082603, 12.0], [112.987099, 38.0], [125.097702, 15.0], [127.076797, 24.0], [151.075699, 16.0], [168.768204, 12.0], [192.114395, 62.0], [207.138199, 58.0], [209.117493, 18.0], [220.146194, 311.0], [221.154007, 752.0], [223.132904, 11.0], [235.133804, 54.0], [236.105194, 999.0], [249.149597, 10.0], [253.144897, 12.0], [293.176086, 670.0], [309.207886, 65.0], [435.546997, 11.0], [519.69873, 11.0], [522.124084, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 479.2371 Da; putative annotation: N/A; putative formula: C24H38N3O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D5_503:scan:1470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332654", "EXTRACTSCAN": "11115", "SCANS": "11115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-9510102000-ab0cea001b28831e1c65"}, "peaks": [[51.549999, 233.0], [59.013, 999.0], [64.711403, 260.0], [67.902603, 256.0], [71.013199, 591.0], [89.023903, 745.0], [91.611, 280.0], [101.0243, 872.0], [113.0243, 502.0], [119.034798, 326.0], [179.057007, 306.0], [227.193298, 311.0], [253.679794, 330.0], [396.682709, 354.0], [453.235413, 424.0], [615.278687, 802.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 278.136 Da; putative annotation: N/A; putative formula: C12H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:7693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332655", "EXTRACTSCAN": "11116", "SCANS": "11116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7k-3960000000-2508d1ac0343a4c4c12a"}, "peaks": [[53.741501, 36.0], [58.4272, 37.0], [59.0131, 163.0], [59.750401, 38.0], [66.159401, 45.0], [69.189201, 49.0], [71.013199, 198.0], [73.028801, 118.0], [73.386902, 41.0], [85.028999, 90.0], [89.024101, 144.0], [94.459099, 42.0], [101.024002, 342.0], [101.060699, 71.0], [113.024498, 139.0], [123.008904, 64.0], [125.024399, 151.0], [125.963799, 54.0], [128.972198, 56.0], [129.055801, 102.0], [131.034805, 510.0], [133.400696, 46.0], [135.757706, 50.0], [155.071503, 131.0], [155.734207, 46.0], [161.039307, 53.0], [161.045502, 203.0], [169.013901, 274.0], [173.045898, 51.0], [190.027298, 79.0], [193.014008, 57.0], [203.035095, 60.0], [203.108002, 202.0], [204.005096, 50.0], [217.013794, 60.0], [233.009399, 75.0], [242.993301, 49.0], [243.031998, 50.0], [249.134094, 999.0], [250.138, 118.0], [272.611511, 56.0], [275.018799, 77.0], [277.107513, 64.0], [301.0, 73.0], [302.475006, 53.0], [367.998199, 58.0], [381.176788, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 274.194 Da; putative annotation: N/A; putative formula: C18H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_28NEG:scan:5747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332656", "EXTRACTSCAN": "11117", "SCANS": "11117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tc-4900600000-3bd2e2a0f34fc31b25e8"}, "peaks": [[68.005501, 12.0], [71.013901, 144.0], [71.583603, 13.0], [72.993202, 252.0], [73.029503, 49.0], [75.008797, 38.0], [76.323997, 14.0], [83.013802, 29.0], [85.029602, 290.0], [85.575798, 11.0], [87.008698, 21.0], [89.024498, 110.0], [95.014099, 77.0], [96.960403, 178.0], [98.956001, 27.0], [99.008904, 16.0], [101.024597, 180.0], [103.003899, 158.0], [113.024696, 677.0], [131.010605, 11.0], [131.035294, 166.0], [133.014603, 52.0], [135.779007, 12.0], [157.014694, 37.0], [163.025208, 42.0], [164.119095, 13.0], [172.085205, 13.0], [175.025497, 86.0], [177.300507, 12.0], [187.1353, 13.0], [193.035995, 999.0], [198.8293, 12.0], [236.356201, 13.0], [291.198608, 21.0], [297.244812, 13.0], [309.244385, 44.0], [323.260406, 13.0], [337.276093, 22.0], [399.184113, 98.0], [405.373993, 22.0], [423.350494, 14.0], [423.384888, 32.0], [431.318207, 37.0], [431.352509, 21.0], [449.219788, 18.0], [449.365692, 58.0], [467.229492, 870.0], [467.266113, 121.0], [467.30661, 157.0], [467.375214, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 492.2004 Da; putative annotation: N/A; putative formula: C26H36O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "819.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:9894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332657", "EXTRACTSCAN": "11118", "SCANS": "11118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1239000000-bf1623d25d5bad6a0719"}, "peaks": [[58.225498, 13.0], [60.460602, 13.0], [60.5224, 13.0], [60.914799, 12.0], [61.7285, 15.0], [70.079399, 15.0], [70.295403, 13.0], [83.049599, 90.0], [93.264397, 16.0], [109.029297, 95.0], [109.511002, 17.0], [113.297096, 15.0], [121.029297, 115.0], [122.776001, 15.0], [122.813103, 14.0], [123.081802, 14.0], [147.044998, 36.0], [153.564697, 15.0], [165.377502, 19.0], [179.071899, 27.0], [205.086807, 250.0], [206.089706, 30.0], [207.1026, 207.0], [208.105499, 22.0], [264.217712, 17.0], [278.639587, 16.0], [300.540497, 15.0], [327.123688, 315.0], [328.127197, 73.0], [329.139404, 999.0], [330.142609, 172.0], [388.664093, 17.0], [413.850586, 16.0], [445.386993, 16.0], [491.192291, 91.0], [492.192688, 22.0], [598.473389, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,21S,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.0?,?.0?,?]tricosa-4(9),5,7,10(15),11,13-hexaen-21-yl 3,4,5-trihydroxybenzoate (delta mass: 302.0073 Da; putative annotation: N/A; putative formula: C15H10O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "935.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:7299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332658", "EXTRACTSCAN": "11119", "SCANS": "11119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0049000000-5f8e3a1d878f9e6050dc"}, "peaks": [[91.9132, 14.0], [123.008598, 27.0], [125.0242, 32.0], [169.014008, 46.0], [203.035004, 20.0], [229.014008, 27.0], [231.030304, 44.0], [245.009293, 15.0], [247.024994, 17.0], [249.040604, 47.0], [257.009003, 31.0], [273.004791, 18.0], [274.011505, 16.0], [275.019592, 223.0], [276.02301, 27.0], [291.013885, 12.0], [299.989899, 16.0], [300.998901, 999.0], [302.002106, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3S,4R,4aS)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-ethenyl-4,4a,5,6-tetrahydro-3H-pyrano[3,4-c]pyran-8-one (delta mass: 490.1979 Da; putative annotation: N/A; putative formula: C33H32P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8382:scan:251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332659", "EXTRACTSCAN": "11120", "SCANS": "11120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0910500000-10ed21c68fc8ebb17bcb"}, "peaks": [[81.036697, 69.0], [89.024101, 30.0], [95.050797, 23.0], [99.008003, 37.0], [101.022202, 26.0], [119.036301, 10.0], [123.892303, 10.0], [125.023804, 839.0], [126.028198, 27.0], [131.036896, 26.0], [135.046097, 11.0], [137.059906, 11.0], [149.023102, 67.0], [149.044693, 111.0], [150.045197, 13.0], [150.059494, 13.0], [150.862595, 10.0], [151.037506, 10.0], [151.075897, 263.0], [161.048294, 15.0], [167.071396, 32.0], [177.055695, 29.0], [191.054199, 172.0], [195.067993, 283.0], [196.068695, 19.0], [221.065308, 56.0], [232.569397, 12.0], [233.067596, 29.0], [251.074203, 53.0], [252.069504, 26.0], [252.094498, 14.0], [275.067596, 12.0], [291.18631, 10.0], [293.094696, 62.0], [295.097504, 10.0], [311.104187, 31.0], [357.118713, 11.0], [369.118103, 13.0], [489.163513, 999.0], [490.167908, 217.0], [543.0755, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 201.0095 Da; putative annotation: N/A; putative formula: C7H7NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH1-0803-NEG:scan:4088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332660", "EXTRACTSCAN": "11121", "SCANS": "11121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0697000000-ca042e70aa4df1499a7b"}, "peaks": [[128.031799, 39.0], [128.039505, 176.0], [143.049103, 538.0], [160.007095, 175.0], [179.046799, 139.0], [254.078995, 524.0], [272.084412, 685.0], [288.056885, 235.0], [306.075195, 999.0], [310.283813, 244.0], [463.104309, 74.0], [507.282593, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 233.0664 Da; putative annotation: N/A; putative formula: C16H11NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_C:scan:1980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332661", "EXTRACTSCAN": "11122", "SCANS": "11122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0190000000-53b3645d7bf7b7841555"}, "peaks": [[72.007599, 25.0], [122.036301, 11.0], [123.044098, 15.0], [134.036102, 18.0], [135.0439, 20.0], [150.054993, 26.0], [193.050003, 88.0], [210.076797, 999.0], [211.079895, 40.0], [217.035202, 47.0], [232.058899, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 38.9762 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:10200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332662", "EXTRACTSCAN": "11123", "SCANS": "11123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4579000000-80da181260bdc558c8e8"}, "peaks": [[56.0158, 15.0], [56.3675, 15.0], [57.034, 27.0], [58.191601, 16.0], [59.209801, 20.0], [66.850502, 17.0], [79.925102, 19.0], [83.049896, 555.0], [84.053299, 60.0], [91.912697, 27.0], [98.553299, 27.0], [106.537003, 21.0], [109.029503, 87.0], [110.032799, 24.0], [121.029503, 502.0], [122.032799, 90.0], [122.481903, 19.0], [143.671204, 27.0], [147.045197, 60.0], [148.048798, 33.0], [156.9729, 21.0], [158.479599, 21.0], [170.619797, 20.0], [179.071503, 85.0], [205.086899, 937.0], [206.090302, 243.0], [207.093094, 50.0], [250.776001, 22.0], [320.640289, 21.0], [327.12381, 999.0], [328.127014, 440.0], [329.130188, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 119.9548 Da; putative annotation: N/A; putative formula: CHN2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332663", "EXTRACTSCAN": "11124", "SCANS": "11124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9514000000-efa00700ebcf14b943a2"}, "peaks": [[59.012402, 66.0], [71.012398, 23.0], [78.957497, 365.0], [84.0439, 10.0], [89.022797, 46.0], [96.948898, 19.0], [96.967903, 999.0], [100.038902, 44.0], [101.022797, 58.0], [114.054497, 12.0], [119.033203, 67.0], [124.0056, 96.0], [126.001297, 20.0], [128.033493, 11.0], [138.978607, 46.0], [146.044693, 14.0], [152.994598, 27.0], [160.960602, 15.0], [161.044098, 14.0], [171.004395, 36.0], [179.054398, 63.0], [198.916199, 138.0], [198.999496, 235.0], [199.070297, 96.0], [216.926498, 33.0], [221.058807, 57.0], [223.055099, 25.0], [226.117294, 13.0], [247.855499, 11.0], [253.048203, 21.0], [262.092285, 16.0], [263.076385, 20.0], [273.871887, 11.0], [282.035889, 63.0], [300.046906, 590.0], [318.957886, 42.0], [321.894104, 34.0], [322.129608, 19.0], [323.146698, 10.0], [333.002899, 15.0], [419.997314, 26.0], [420.100891, 28.0], [420.159485, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 608.1741 Da; putative annotation: N/A; putative formula: C28H32O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1215.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:8296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332664", "EXTRACTSCAN": "11125", "SCANS": "11125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0190008000-29a4244ade9e8afd695b"}, "peaks": [[173.506897, 10.0], [173.526093, 32.0], [173.548996, 82.0], [255.028305, 20.0], [283.023804, 89.0], [284.031708, 72.0], [298.047211, 258.0], [299.054901, 626.0], [300.058411, 19.0], [607.165222, 999.0], [608.167786, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 388.1218 Da; putative annotation: N/A; putative formula: C19H16N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "891.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332665", "EXTRACTSCAN": "11126", "SCANS": "11126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0411090000-ce09f52ce2100f4e32cc"}, "peaks": [[101.024101, 72.0], [113.024101, 49.0], [119.034599, 31.0], [131.034302, 15.0], [131.082306, 25.0], [143.0345, 32.0], [161.045197, 59.0], [173.548294, 54.0], [174.087997, 20.0], [179.055801, 235.0], [221.066498, 156.0], [281.086609, 10.0], [323.099091, 31.0], [341.108612, 85.0], [383.1203, 11.0], [387.115204, 33.0], [503.161804, 999.0], [504.164612, 77.0], [549.167175, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380672-01!2-[3-(6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl)-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (delta mass: 326.1526 Da; putative annotation: N/A; putative formula: C21H26O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_GA9_01_3300:scan:369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332666", "EXTRACTSCAN": "11127", "SCANS": "11127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0913050000-c97c35d0afed31071352"}, "peaks": [[120.059097, 91.0], [122.034401, 24.0], [127.039299, 17.0], [135.082199, 999.0], [136.084106, 25.0], [141.0979, 35.0], [142.077103, 24.0], [153.092407, 110.0], [165.090805, 39.0], [172.101196, 29.0], [173.115997, 28.0], [179.069595, 34.0], [215.132004, 32.0], [233.155594, 28.0], [268.187286, 31.0], [271.170105, 24.0], [279.072693, 60.0], [282.180695, 18.0], [286.19339, 10.0], [287.204193, 19.0], [323.056488, 33.0], [327.192688, 26.0], [329.216003, 20.0], [331.194092, 163.0], [331.300812, 24.0], [333.203094, 32.0], [334.201996, 16.0], [341.347412, 12.0], [345.184509, 35.0], [357.245087, 37.0], [367.202209, 22.0], [387.178314, 26.0], [389.22641, 23.0], [393.238586, 89.0], [469.292786, 35.0], [485.289093, 23.0], [487.311707, 79.0], [488.335114, 17.0], [509.298401, 24.0], [529.330383, 22.0], [545.314209, 37.0], [546.355408, 20.0], [547.325623, 50.0], [588.307007, 17.0], [589.299072, 29.0], [590.306213, 20.0], [591.321716, 464.0], [592.31012, 103.0], [592.358582, 31.0], [593.362915, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332551 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332667", "EXTRACTSCAN": "11128", "SCANS": "11128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1910000000-234858c26b16e66fef4e"}, "peaks": [[57.790798, 24.0], [60.454899, 26.0], [79.956001, 102.0], [82.438904, 29.0], [94.713898, 27.0], [96.958801, 120.0], [109.028297, 59.0], [110.031601, 46.0], [122.035797, 70.0], [133.586899, 34.0], [149.046799, 35.0], [152.010193, 74.0], [153.013, 166.0], [154.021698, 96.0], [157.982895, 32.0], [164.070602, 999.0], [176.034607, 37.0], [181.049393, 51.0], [182.053894, 359.0], [182.081207, 564.0], [185.583099, 37.0], [239.503601, 29.0], [262.012695, 64.0], [262.039398, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-NORMETANEPHRINE (delta mass: 61.9258 Da; putative annotation: N/A; putative formula: H-2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332668", "EXTRACTSCAN": "11129", "SCANS": "11129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-1910000000-be1fd5eefb1f154e600c"}, "peaks": [[79.955803, 467.0], [80.9552, 24.0], [80.963799, 25.0], [81.9515, 10.0], [122.0233, 19.0], [136.039001, 21.0], [148.051697, 211.0], [148.063004, 14.0], [149.010101, 12.0], [149.055099, 999.0], [162.054901, 887.0], [163.058594, 20.0], [163.075302, 67.0], [164.033997, 222.0], [164.060303, 118.0], [164.078598, 713.0], [244.009201, 100.0], [244.035706, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(1H-Indol-3-yl)-4-oxobutanoic acid (delta mass: 99.069 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:53_b2t4_double_KO:scan:1733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332669", "EXTRACTSCAN": "11130", "SCANS": "11130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-1fae4b606b4b5c6ce879"}, "peaks": [[116.070801, 999.0], [116.140099, 11.0], [130.086899, 21.0], [142.065399, 23.0], [152.049896, 104.0], [154.065598, 252.0], [170.060806, 19.0], [172.076508, 56.0], [184.171204, 11.0], [196.040298, 17.0], [198.055405, 285.0], [219.868698, 10.0], [283.464386, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_77.82:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332670", "EXTRACTSCAN": "11131", "SCANS": "11131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9458000000-8c6da622da2651548096"}, "peaks": [[59.013599, 236.0], [71.016098, 87.0], [73.022697, 22.0], [73.030502, 11.0], [73.040802, 22.0], [74.9319, 34.0], [78.957802, 23.0], [79.957001, 104.0], [80.974403, 35.0], [87.013298, 108.0], [89.0242, 281.0], [96.960197, 937.0], [101.024696, 156.0], [113.024597, 165.0], [119.035698, 169.0], [119.047203, 99.0], [143.064606, 31.0], [149.042892, 47.0], [152.992096, 32.0], [161.046799, 74.0], [161.060501, 16.0], [179.055496, 86.0], [205.081802, 37.0], [221.063995, 326.0], [253.115204, 62.0], [253.135406, 21.0], [277.195709, 86.0], [295.225006, 89.0], [297.108795, 33.0], [297.119293, 112.0], [297.237, 451.0], [333.208496, 145.0], [341.104492, 238.0], [377.119293, 50.0], [377.175415, 288.0], [377.203491, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of C-7-methyl substituted CFA-Ile (delta mass: 274.1331 Da; putative annotation: N/A; putative formula: C16H14N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332671", "EXTRACTSCAN": "11132", "SCANS": "11132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0917000000-1626ce98f5edd710fd98"}, "peaks": [[94.028297, 16.0], [113.059303, 10.0], [116.049103, 79.0], [116.070198, 20.0], [124.039001, 66.0], [125.042603, 17.0], [126.091003, 15.0], [130.085999, 105.0], [147.080307, 12.0], [149.095901, 584.0], [156.065308, 123.0], [163.111603, 182.0], [177.090805, 17.0], [262.181, 82.0], [273.124115, 86.0], [306.170898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 214.0851 Da; putative annotation: N/A; putative formula: C11H18S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep3:scan:765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332672", "EXTRACTSCAN": "11133", "SCANS": "11133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9300000000-3d6f9a878bb0e5198f36"}, "peaks": [[52.024101, 15.0], [52.813301, 17.0], [56.587502, 18.0], [59.011799, 71.0], [59.013302, 815.0], [60.7752, 15.0], [68.335098, 16.0], [69.347198, 133.0], [71.011597, 31.0], [71.013496, 280.0], [72.992699, 15.0], [73.029198, 67.0], [75.5811, 16.0], [80.301804, 15.0], [83.747597, 17.0], [85.029404, 33.0], [89.024498, 999.0], [89.399597, 16.0], [89.403999, 16.0], [96.873703, 16.0], [101.024696, 145.0], [103.040298, 98.0], [116.928596, 17.0], [119.035202, 117.0], [127.040398, 87.0], [137.282593, 15.0], [145.050995, 192.0], [163.0616, 379.0], [164.430603, 18.0], [167.982498, 18.0], [169.632706, 20.0], [172.522995, 19.0], [209.067001, 28.0], [229.099899, 16.0], [255.079193, 22.0], [257.093994, 119.0], [280.856415, 22.0], [283.072998, 27.0], [299.709686, 20.0], [315.099304, 34.0], [322.545013, 18.0], [377.100006, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332673", "EXTRACTSCAN": "11134", "SCANS": "11134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6490200000-532e6a37b62a3e2d489b"}, "peaks": [[56.812599, 19.0], [59.012402, 247.0], [61.578602, 21.0], [71.012497, 335.0], [73.028198, 64.0], [79.607101, 24.0], [83.012497, 57.0], [85.028099, 141.0], [89.023201, 157.0], [95.012299, 37.0], [99.007202, 28.0], [101.023102, 263.0], [113.023102, 331.0], [119.033699, 74.0], [121.957199, 25.0], [125.022903, 33.0], [161.044205, 34.0], [179.056198, 25.0], [217.050293, 36.0], [257.082092, 999.0], [275.092285, 389.0], [297.0755, 85.0], [357.096405, 42.0], [369.095703, 73.0], [437.145203, 210.0], [459.127014, 144.0], [471.712189, 29.0], [503.120605, 37.0], [505.132904, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 344.1995 Da; putative annotation: N/A; putative formula: C14H28N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332674", "EXTRACTSCAN": "11135", "SCANS": "11135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9553000000-cca5b3b8dce5340a68bd"}, "peaks": [[52.653099, 38.0], [54.205002, 34.0], [54.555599, 38.0], [56.799599, 36.0], [57.0331, 76.0], [59.012402, 377.0], [61.101002, 38.0], [65.149803, 41.0], [65.218498, 38.0], [71.012497, 287.0], [72.991501, 165.0], [73.028099, 52.0], [75.007202, 111.0], [85.028, 506.0], [89.022697, 120.0], [92.908897, 47.0], [95.012299, 120.0], [99.007401, 131.0], [103.002098, 116.0], [113.023102, 631.0], [115.002296, 73.0], [117.017998, 53.0], [168.285904, 41.0], [172.880905, 45.0], [175.0242, 78.0], [175.042404, 37.0], [178.679901, 46.0], [179.106598, 77.0], [191.106705, 120.0], [193.034607, 114.0], [245.153793, 142.0], [267.406799, 51.0], [271.313202, 46.0], [297.186401, 123.0], [299.201996, 999.0], [300.388885, 52.0], [325.181396, 149.0], [343.191406, 551.0], [488.575989, 50.0], [519.221802, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 366.0589 Da; putative annotation: N/A; putative formula: C11H11N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:2922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332675", "EXTRACTSCAN": "11136", "SCANS": "11136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-19f358389afcb4125629"}, "peaks": [[79.956001, 23.0], [84.942802, 10.0], [85.944702, 12.0], [88.7285, 10.0], [96.9589, 53.0], [105.523499, 11.0], [134.036102, 96.0], [145.060303, 17.0], [149.059799, 125.0], [178.026703, 189.0], [193.024094, 16.0], [193.050003, 999.0], [218.054703, 13.0], [229.017303, 13.0], [258.347412, 12.0], [270.418488, 11.0], [273.008301, 203.0], [316.075989, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 666.2881 Da; putative annotation: N/A; putative formula: C30H48N6O5P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-ACR12a:scan:7030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332676", "EXTRACTSCAN": "11137", "SCANS": "11137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-d7bef3f5ea2ac34c8048"}, "peaks": [[72.991402, 19.0], [85.027802, 192.0], [92.188698, 29.0], [96.958504, 11.0], [101.022697, 10.0], [111.007202, 999.0], [111.015404, 14.0], [113.022797, 14.0], [129.017899, 94.0], [135.044403, 14.0], [147.028198, 27.0], [154.997192, 221.0], [160.016296, 10.0], [173.007904, 579.0], [179.033997, 63.0], [191.0009, 11.0], [191.0186, 452.0], [291.125885, 18.0], [353.051086, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 152.0477 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_146NEG:scan:3879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332677", "EXTRACTSCAN": "11138", "SCANS": "11138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2690000000-562802aa78494fd190bc"}, "peaks": [[50.7187, 12.0], [51.077599, 11.0], [58.734501, 12.0], [65.384102, 12.0], [71.013901, 47.0], [73.0298, 74.0], [79.061996, 12.0], [82.395897, 13.0], [85.0298, 67.0], [85.434097, 12.0], [97.0298, 45.0], [100.654404, 14.0], [101.025002, 170.0], [113.024902, 23.0], [115.040398, 14.0], [131.035706, 19.0], [139.390701, 12.0], [150.017593, 12.0], [161.0466, 14.0], [163.062302, 422.0], [167.044495, 15.0], [172.421005, 13.0], [175.575302, 12.0], [188.422806, 12.0], [200.882401, 17.0], [210.197998, 13.0], [237.985703, 12.0], [268.8685, 12.0], [269.105103, 999.0], [297.086487, 21.0], [315.098114, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-His (delta mass: 44.0226 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0043_MX746106_negBA_9-009:scan:1024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332678", "EXTRACTSCAN": "11139", "SCANS": "11139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1920000000-aeb1ad6b3ec202c691b0"}, "peaks": [[74.0233, 59.0], [81.041298, 92.0], [93.047302, 115.0], [110.070702, 999.0], [113.030701, 72.0], [137.034103, 119.0], [149.082703, 42.0], [154.060303, 575.0], [167.093506, 308.0], [211.078796, 667.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 83.961 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332679", "EXTRACTSCAN": "11140", "SCANS": "11140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rf-8905000000-9beeecb21a64235d3a90"}, "peaks": [[55.017799, 13.0], [58.004601, 28.0], [59.012501, 516.0], [59.015499, 17.0], [61.9869, 65.0], [68.9944, 17.0], [71.012398, 396.0], [72.991699, 36.0], [73.027901, 48.0], [74.110603, 10.0], [78.957703, 25.0], [83.012497, 16.0], [84.007797, 34.0], [85.028099, 73.0], [87.007401, 34.0], [89.023003, 540.0], [90.026497, 18.0], [95.012299, 15.0], [97.028198, 11.0], [101.023102, 323.0], [102.026199, 16.0], [112.984299, 414.0], [113.023201, 175.0], [118.965202, 25.0], [119.033798, 215.0], [119.042, 18.0], [130.982605, 17.0], [131.034103, 30.0], [132.980392, 15.0], [143.033997, 44.0], [146.960403, 60.0], [149.044495, 14.0], [158.977997, 16.0], [160.975998, 19.0], [161.044601, 43.0], [163.060303, 37.0], [174.955307, 134.0], [175.968201, 25.0], [179.055405, 147.0], [181.070999, 159.0], [191.945602, 33.0], [221.066193, 23.0], [259.930511, 12.0], [313.11441, 25.0], [320.741913, 12.0], [343.079712, 15.0], [343.124695, 999.0], [344.127686, 137.0], [381.072693, 20.0], [427.076294, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Darendoside A (delta mass: 432.1896 Da; putative annotation: N/A; putative formula: C22H28N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8402:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332680", "EXTRACTSCAN": "11141", "SCANS": "11141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0310900000-c679a589a54b6d4fad02"}, "peaks": [[89.024803, 17.0], [99.008003, 56.0], [101.024902, 27.0], [113.023201, 51.0], [119.046898, 45.0], [131.033905, 14.0], [137.059998, 12.0], [149.044998, 55.0], [161.0448, 58.0], [179.054794, 25.0], [191.054794, 179.0], [233.065903, 27.0], [299.112213, 109.0], [431.156189, 999.0], [432.15921, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Specioside (delta mass: 277.0666 Da; putative annotation: N/A; putative formula: C8H15N5O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "784.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8323:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332681", "EXTRACTSCAN": "11142", "SCANS": "11142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0210090000-cc931edccdbc175c70a1"}, "peaks": [[145.029404, 103.0], [147.040405, 17.0], [163.038803, 126.0], [181.052597, 15.0], [231.067703, 160.0], [345.099213, 97.0], [507.151398, 999.0], [508.152313, 130.0], [509.155914, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 258.1099 Da; putative annotation: N/A; putative formula: C12H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332682", "EXTRACTSCAN": "11143", "SCANS": "11143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9730000000-604a54f64f5c29196bc5"}, "peaks": [[57.034599, 47.0], [59.013901, 999.0], [67.018997, 26.0], [68.9981, 38.0], [69.034698, 46.0], [71.013901, 495.0], [72.993103, 111.0], [73.029602, 338.0], [75.008698, 197.0], [79.579697, 26.0], [83.013702, 53.0], [85.029503, 241.0], [87.004097, 31.0], [87.008598, 180.0], [89.024498, 269.0], [95.014, 83.0], [99.008698, 111.0], [101.024399, 333.0], [103.040199, 103.0], [109.029198, 32.0], [113.024399, 261.0], [115.039902, 37.0], [117.019699, 29.0], [119.035103, 80.0], [121.020897, 52.0], [121.029503, 850.0], [123.008797, 80.0], [125.024597, 105.0], [131.035294, 54.0], [131.679001, 25.0], [137.025101, 42.0], [143.034897, 92.0], [145.050797, 51.0], [161.044098, 30.0], [163.061401, 331.0], [166.028107, 38.0], [169.9207, 27.0], [175.024994, 32.0], [179.056107, 33.0], [181.052094, 34.0], [191.449203, 25.0], [205.072098, 250.0], [231.051407, 67.0], [242.680206, 26.0], [249.061798, 780.0], [266.485107, 32.0], [317.595703, 28.0], [341.980011, 28.0], [371.098694, 255.0], [393.175415, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 135.9754 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:9942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332683", "EXTRACTSCAN": "11144", "SCANS": "11144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-6649100000-157d885cad5ebbe79961"}, "peaks": [[50.737598, 58.0], [52.8694, 54.0], [59.0131, 106.0], [59.088501, 64.0], [62.808201, 66.0], [64.187401, 63.0], [64.283302, 72.0], [66.844597, 66.0], [69.2593, 62.0], [80.580902, 64.0], [81.157799, 79.0], [83.049698, 472.0], [83.706596, 65.0], [96.081398, 69.0], [100.339897, 67.0], [105.712799, 73.0], [109.029297, 241.0], [121.029297, 436.0], [129.401505, 68.0], [141.952194, 70.0], [169.014099, 214.0], [171.627396, 67.0], [173.323395, 72.0], [186.465805, 76.0], [188.973297, 73.0], [205.086899, 271.0], [208.0103, 77.0], [227.069, 106.0], [237.113205, 234.0], [259.095306, 222.0], [262.786407, 78.0], [316.164001, 248.0], [322.981506, 108.0], [359.149994, 999.0], [360.154205, 173.0], [367.308899, 83.0], [381.133301, 399.0], [445.397186, 93.0], [448.205292, 110.0], [449.209106, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 282.0581 Da; putative annotation: N/A; putative formula: C22H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332684", "EXTRACTSCAN": "11145", "SCANS": "11145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-add351e3982e0575b086"}, "peaks": [[71.013298, 32.0], [85.029099, 36.0], [87.008301, 18.0], [89.024002, 13.0], [99.008499, 23.0], [101.0242, 16.0], [113.024399, 36.0], [115.003502, 17.0], [118.050903, 16.0], [125.0243, 46.0], [131.009598, 13.0], [133.014206, 68.0], [135.029907, 10.0], [151.061096, 18.0], [173.045303, 23.0], [177.018997, 12.0], [191.056, 999.0], [192.059204, 30.0], [205.035202, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 77.985 Da; putative annotation: N/A; putative formula: C3H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:13933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332685", "EXTRACTSCAN": "11146", "SCANS": "11146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0apm-4613106900-a7dcaa9b6040b619cfc2"}, "peaks": [[52.504902, 69.0], [59.014099, 293.0], [71.014198, 161.0], [87.008797, 151.0], [89.024902, 262.0], [101.024696, 327.0], [113.024902, 203.0], [114.384697, 73.0], [125.023697, 66.0], [137.478394, 70.0], [143.035294, 102.0], [151.102402, 77.0], [161.044998, 79.0], [164.970993, 62.0], [179.0569, 181.0], [203.057404, 96.0], [221.067795, 157.0], [257.097687, 66.0], [365.112701, 112.0], [383.120789, 510.0], [425.131287, 137.0], [482.546814, 68.0], [485.146088, 101.0], [647.202515, 809.0], [648.211182, 70.0], [665.215393, 514.0], [707.224976, 707.0], [708.233215, 87.0], [743.199219, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxysalicylic acid - 10eV (delta mass: 208.0664 Da; putative annotation: N/A; putative formula: C2H8N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.40.HWS3_neg:scan:2000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332686", "EXTRACTSCAN": "11147", "SCANS": "11147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0901000000-9a2e085e7bfbb77299b7"}, "peaks": [[101.021103, 107.0], [102.0289, 106.0], [108.021599, 416.0], [109.025299, 102.0], [123.044601, 202.0], [134.037506, 297.0], [149.062195, 345.0], [152.011902, 654.0], [153.012207, 97.0], [167.035294, 999.0], [168.037598, 254.0], [297.098389, 76.0], [329.086212, 489.0], [330.091492, 81.0], [331.088196, 113.0], [357.118713, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 460.2094 Da; putative annotation: N/A; putative formula: C25H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_E6:scan:959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332687", "EXTRACTSCAN": "11148", "SCANS": "11148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar9-9414202000-e95a06096c428e26566f"}, "peaks": [[51.464298, 125.0], [56.5144, 131.0], [59.013302, 457.0], [71.013603, 386.0], [75.303902, 142.0], [85.007797, 471.0], [88.004799, 152.0], [89.024399, 530.0], [94.984596, 160.0], [101.024498, 222.0], [113.024597, 301.0], [131.035797, 328.0], [138.030197, 161.0], [143.035599, 205.0], [197.147903, 170.0], [206.0522, 171.0], [297.425507, 167.0], [315.160492, 999.0], [317.273895, 186.0], [477.214691, 708.0], [558.475586, 208.0], [609.256714, 609.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 240.0218 Da; putative annotation: N/A; putative formula: C9H10N2O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:1621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332688", "EXTRACTSCAN": "11149", "SCANS": "11149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0911000000-81f56682c054b49f5d7b"}, "peaks": [[75.008698, 36.0], [99.008698, 18.0], [129.019394, 89.0], [151.001404, 11.0], [177.041107, 25.0], [195.050507, 999.0], [196.054596, 54.0], [210.370804, 15.0], [217.032104, 119.0], [249.000397, 13.0], [257.024597, 14.0], [299.035889, 14.0], [303.0112, 21.0], [313.014496, 13.0], [315.031006, 37.0], [369.041687, 84.0], [435.075104, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 101.0726 Da; putative annotation: N/A; putative formula: C2H7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_Blank2:scan:410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332689", "EXTRACTSCAN": "11150", "SCANS": "11150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-3900000000-f493f5ae39fe40d7e925"}, "peaks": [[59.013802, 196.0], [61.988602, 311.0], [71.048698, 42.0], [80.027, 77.0], [81.0336, 74.0], [81.070297, 30.0], [110.034103, 358.0], [111.0811, 52.0], [115.037399, 18.0], [115.076897, 194.0], [118.916702, 36.0], [123.119102, 274.0], [167.106903, 999.0], [193.087708, 257.0], [211.100403, 102.0], [211.129501, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dihydroxycoumarin-4-acetic acid (delta mass: 87.9795 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:3966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332690", "EXTRACTSCAN": "11151", "SCANS": "11151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-3940000000-aa91b2dd17ef7e67215c"}, "peaks": [[57.513, 73.0], [62.424, 111.0], [64.775002, 94.0], [72.335899, 86.0], [72.654198, 89.0], [75.684601, 75.0], [80.325401, 78.0], [80.9646, 245.0], [85.424103, 81.0], [92.0224, 93.0], [93.154099, 79.0], [107.696198, 88.0], [107.934097, 88.0], [111.017403, 90.0], [117.387001, 93.0], [136.452393, 78.0], [137.024597, 134.0], [138.335007, 93.0], [147.045105, 157.0], [149.0242, 123.0], [163.040298, 264.0], [191.034805, 999.0], [192.038498, 119.0], [194.257904, 93.0], [196.801498, 104.0], [235.024796, 942.0], [259.336487, 87.0], [274.678894, 93.0], [279.014404, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 646.3205 Da; putative annotation: N/A; putative formula: C34H51N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332691", "EXTRACTSCAN": "11152", "SCANS": "11152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9710000020-5f5792426f8167e11391"}, "peaks": [[59.012901, 999.0], [61.9646, 128.0], [71.0131, 964.0], [85.028999, 282.0], [89.023804, 387.0], [95.013702, 196.0], [100.9953, 169.0], [101.024101, 613.0], [113.024498, 344.0], [119.034401, 380.0], [138.378403, 161.0], [161.045395, 190.0], [168.376007, 160.0], [172.400101, 145.0], [179.056305, 240.0], [184.279602, 166.0], [221.066193, 373.0], [348.740112, 163.0], [424.235992, 172.0], [775.739502, 191.0], [805.365295, 698.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 80.1446 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Glu_0_2_neg:scan:2986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332692", "EXTRACTSCAN": "11153", "SCANS": "11153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-0900000000-74e25bd2cda58161fce3"}, "peaks": [[79.072601, 19.0], [97.031097, 21.0], [111.180901, 22.0], [113.127899, 22.0], [127.048103, 25.0], [135.014496, 999.0], [141.120499, 24.0], [142.155304, 27.0], [143.214401, 41.0], [144.132904, 22.0], [145.098099, 56.0], [153.141693, 18.0], [154.190201, 37.0], [155.105896, 104.0], [156.214203, 38.0], [157.1651, 79.0], [159.126099, 29.0], [169.192703, 20.0], [170.2397, 118.0], [171.163895, 154.0], [172.177399, 216.0], [173.059204, 771.0], [174.023407, 50.0], [175.051605, 67.0], [189.134399, 53.0], [190.235901, 16.0], [195.1315, 20.0], [197.291397, 18.0], [198.207397, 164.0], [198.996994, 732.0], [200.092606, 19.0], [201.125595, 15.0], [202.149094, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 10.0208 Da; putative annotation: N/A; putative formula: C2H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_8RZM_BESC-133-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run536:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332693", "EXTRACTSCAN": "11154", "SCANS": "11154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ej-7900000000-7765cea52dd8ead0c9e1"}, "peaks": [[57.034302, 121.0], [58.6637, 78.0], [59.013699, 418.0], [63.204498, 95.0], [71.013702, 151.0], [73.029297, 999.0], [85.029297, 343.0], [89.0243, 385.0], [93.897598, 102.0], [101.024597, 218.0], [104.986298, 222.0], [113.024399, 294.0], [122.439102, 102.0], [129.8927, 103.0], [131.035004, 378.0], [132.981201, 485.0], [133.050797, 174.0], [147.894608, 113.0], [147.9021, 199.0], [147.910797, 172.0], [147.918396, 338.0], [147.926697, 290.0], [147.934402, 160.0], [147.987305, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1008.7617 Da; putative annotation: N/A; putative formula: C75H96N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1183.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:2787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332694", "EXTRACTSCAN": "11155", "SCANS": "11155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-7900141000-a4a9517aff4f40a6da3f"}, "peaks": [[56.307999, 71.0], [57.861301, 66.0], [59.012199, 240.0], [62.454102, 81.0], [63.210499, 78.0], [65.667099, 76.0], [71.012299, 129.0], [75.007103, 261.0], [85.027901, 394.0], [87.007103, 100.0], [95.012398, 228.0], [99.007301, 111.0], [106.091904, 96.0], [113.023102, 999.0], [127.439301, 74.0], [127.641296, 84.0], [129.017593, 107.0], [139.014404, 88.0], [139.679001, 80.0], [149.059494, 336.0], [175.024506, 229.0], [206.1026, 89.0], [302.505188, 82.0], [400.338104, 101.0], [465.307495, 108.0], [468.191711, 102.0], [486.161987, 105.0], [591.393494, 857.0], [591.47937, 138.0], [607.051025, 122.0], [637.477783, 89.0], [690.017273, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neogrifolin (delta mass: 115.9747 Da; putative annotation: N/A; putative formula: C3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:2809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332695", "EXTRACTSCAN": "11156", "SCANS": "11156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0319000000-782503372f383f4eb9c6"}, "peaks": [[54.443901, 17.0], [58.331001, 15.0], [65.893402, 14.0], [80.702499, 16.0], [118.955299, 18.0], [122.036499, 52.0], [123.044197, 122.0], [134.154495, 18.0], [135.044205, 211.0], [183.001801, 17.0], [219.1138, 105.0], [285.222412, 35.0], [327.233002, 999.0], [327.278503, 22.0], [355.22699, 20.0], [371.222687, 125.0], [381.210205, 21.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 478.4027 Da; putative annotation: N/A; putative formula: C31H58O-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.443000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:PDA_1mgmL_neg:scan:2443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332696", "EXTRACTSCAN": "11157", "SCANS": "11157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5910000000-ccf25f5d552ec593bae4"}, "peaks": [[57.0336, 66.0], [59.012901, 193.0], [71.012802, 213.0], [75.008102, 43.0], [85.028603, 108.0], [89.023399, 174.0], [99.007896, 305.0], [129.018402, 697.0], [177.039795, 999.0], [177.056107, 68.0], [203.054596, 49.0], [222.253403, 56.0], [222.2742, 95.0], [348.547089, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 69.9726 Da; putative annotation: N/A; putative formula: CH-1N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_30b_NEG:scan:3018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332697", "EXTRACTSCAN": "11158", "SCANS": "11158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1940000000-c3930bd77bedaede94c4"}, "peaks": [[56.979401, 84.0], [57.0336, 20.0], [59.012901, 12.0], [78.917801, 48.0], [79.9562, 18.0], [80.915901, 40.0], [123.080597, 44.0], [129.055206, 16.0], [155.070801, 11.0], [167.052902, 999.0], [167.0867, 14.0], [183.138901, 11.0], [184.001205, 103.0], [191.107407, 41.0], [193.159302, 97.0], [211.042603, 116.0], [211.112595, 13.0], [211.133606, 21.0], [211.169998, 108.0], [214.993805, 11.0], [237.148499, 18.0], [254.987595, 34.0], [255.0672, 199.0], [255.128403, 11.0], [255.159897, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 158.0256 Da; putative annotation: N/A; putative formula: C4H6N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH2_1:scan:635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332698", "EXTRACTSCAN": "11159", "SCANS": "11159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-2129270000-66523e35bfd034993c39"}, "peaks": [[58.292, 20.0], [70.062698, 17.0], [73.888199, 21.0], [78.957199, 122.0], [91.001999, 19.0], [96.968399, 67.0], [97.723602, 49.0], [103.736397, 17.0], [134.045197, 69.0], [158.924805, 82.0], [174.979797, 22.0], [192.990005, 25.0], [211.002197, 63.0], [269.475586, 21.0], [272.957703, 256.0], [328.04361, 999.0], [329.049408, 79.0], [337.744293, 22.0], [344.635803, 20.0], [345.871002, 20.0], [346.054108, 174.0], [360.946686, 20.0], [408.015594, 229.0], [409.010895, 21.0], [426.023804, 187.0], [540.052979, 989.0], [541.055481, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 508.1942 Da; putative annotation: N/A; putative formula: C38H24N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332699", "EXTRACTSCAN": "11160", "SCANS": "11160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-4901000000-5a5e1cdc8ecf1139ebaa"}, "peaks": [[55.0187, 49.0], [57.034698, 70.0], [59.013901, 999.0], [68.995903, 62.0], [69.0345, 51.0], [71.013901, 902.0], [73.029602, 532.0], [83.014198, 104.0], [85.029602, 454.0], [87.008904, 155.0], [88.255501, 50.0], [89.024498, 431.0], [91.459, 51.0], [95.014503, 51.0], [99.926003, 89.0], [100.933701, 449.0], [101.024498, 953.0], [101.030701, 101.0], [108.021698, 117.0], [113.024399, 286.0], [116.928497, 70.0], [119.035202, 179.0], [122.037399, 229.0], [130.944107, 109.0], [131.0354, 92.0], [134.037598, 712.0], [135.045502, 250.0], [143.034805, 79.0], [145.0298, 62.0], [145.050903, 251.0], [146.037506, 599.0], [147.045395, 233.0], [149.061096, 238.0], [159.030197, 102.0], [161.045898, 825.0], [161.059494, 97.0], [164.048096, 311.0], [167.071594, 647.0], [179.056396, 216.0], [179.071793, 379.0], [195.065903, 78.0], [221.067001, 483.0], [247.082306, 321.0], [313.129303, 738.0], [367.139587, 144.0], [473.181, 117.0], [474.174713, 109.0], [475.182892, 445.0], [529.19342, 235.0], [635.240723, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 402.1309 Da; putative annotation: N/A; putative formula: C13H26N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332700", "EXTRACTSCAN": "11161", "SCANS": "11161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ac-9630000000-5f3bfa7109940ddb7033"}, "peaks": [[55.018299, 25.0], [57.033798, 14.0], [58.005501, 80.0], [59.013199, 403.0], [61.987499, 15.0], [67.018303, 23.0], [69.034103, 222.0], [71.013397, 980.0], [72.992798, 118.0], [73.029099, 118.0], [75.0084, 47.0], [79.018501, 67.0], [81.034302, 52.0], [83.013496, 74.0], [85.029198, 143.0], [87.0084, 45.0], [89.0242, 999.0], [95.013802, 119.0], [97.029503, 229.0], [99.008797, 164.0], [99.044701, 29.0], [101.024498, 180.0], [103.0037, 50.0], [107.013802, 211.0], [111.009102, 19.0], [113.024399, 78.0], [115.040298, 76.0], [119.0354, 29.0], [121.029701, 31.0], [123.009003, 176.0], [125.024399, 749.0], [127.039703, 41.0], [131.035004, 147.0], [143.034897, 34.0], [149.0457, 212.0], [151.003693, 312.0], [161.044403, 15.0], [175.039902, 33.0], [189.056503, 17.0], [190.064102, 52.0], [191.056305, 126.0], [191.071793, 29.0], [193.050095, 28.0], [205.086807, 24.0], [233.066605, 508.0], [242.058594, 185.0], [257.081787, 81.0], [278.443909, 14.0], [293.088013, 540.0], [359.150696, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 140.0472 Da; putative annotation: N/A; putative formula: C7H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run252:scan:2364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332701", "EXTRACTSCAN": "11162", "SCANS": "11162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1910011000-05205947c30df036885c"}, "peaks": [[81.034599, 41.0], [83.050201, 240.0], [93.034599, 40.0], [95.050301, 51.0], [104.953903, 11.0], [107.0504, 11.0], [109.029602, 110.0], [111.045197, 139.0], [112.985703, 86.0], [113.024498, 10.0], [117.034599, 24.0], [117.055801, 14.0], [119.050301, 25.0], [121.029602, 999.0], [121.033699, 12.0], [123.045303, 190.0], [127.0401, 16.0], [133.029495, 11.0], [135.045303, 12.0], [137.024506, 165.0], [139.0401, 21.0], [145.029602, 132.0], [155.035095, 133.0], [157.050705, 151.0], [161.024597, 20.0], [163.040207, 24.0], [165.056, 11.0], [173.045593, 17.0], [202.044403, 14.0], [202.078796, 262.0], [202.095901, 13.0], [202.101196, 27.0], [202.107407, 15.0], [357.2659, 13.0], [359.280396, 22.0], [389.12439, 13.0], [405.119202, 108.0], [459.278015, 19.0], [505.338196, 29.0], [509.146088, 12.0], [527.155823, 411.0], [545.166077, 59.0], [667.202515, 187.0], [667.367676, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 82.1404 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085506:UDN_BG_A_C_OHSU074_L_049_NEG_16Mar17_Lola-WCSH7906:scan:2025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332702", "EXTRACTSCAN": "11163", "SCANS": "11163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0009300000-3eb07602ec83ced81b9b"}, "peaks": [[103.185799, 19.0], [141.049805, 13.0], [190.931305, 11.0], [219.0914, 19.0], [237.197495, 16.0], [263.151794, 11.0], [265.117493, 12.0], [270.167206, 17.0], [279.202209, 23.0], [297.118591, 26.0], [303.471313, 16.0], [309.368286, 16.0], [311.270508, 129.0], [313.220398, 14.0], [321.296509, 24.0], [323.419495, 21.0], [325.312897, 70.0], [326.36261, 118.0], [327.161713, 301.0], [328.007507, 11.0], [335.092285, 12.0], [337.400085, 13.0], [341.437286, 20.0], [343.25, 18.0], [349.206909, 93.0], [351.154694, 13.0], [355.394897, 12.0], [365.318115, 79.0], [366.483612, 24.0], [367.252289, 30.0], [371.133698, 27.0], [373.290894, 82.0], [391.284912, 999.0], [392.258392, 23.0], [394.390106, 66.0], [395.442108, 11.0], [408.214294, 12.0], [409.360596, 838.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 636.5336 Da; putative annotation: N/A; putative formula: C40H76OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H4_neg2_BR1:scan:10705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332703", "EXTRACTSCAN": "11164", "SCANS": "11164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-7960601050-c6010447615742a296c1"}, "peaks": [[59.012199, 200.0], [66.815399, 46.0], [70.610199, 52.0], [71.012299, 231.0], [71.024399, 211.0], [89.022903, 708.0], [101.023102, 398.0], [113.023102, 240.0], [119.033699, 443.0], [120.037697, 74.0], [131.033295, 51.0], [143.033997, 115.0], [161.044601, 90.0], [179.054504, 261.0], [202.006302, 51.0], [226.564606, 51.0], [255.233398, 369.0], [266.318298, 56.0], [269.248505, 168.0], [281.24881, 183.0], [295.263214, 362.0], [410.36441, 515.0], [411.367401, 683.0], [574.7724, 57.0], [591.961914, 71.0], [635.582825, 78.0], [653.601379, 120.0], [683.542786, 60.0], [717.571777, 71.0], [728.534302, 94.0], [815.646118, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 17.0194 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "186.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F10_ms2_neg:scan:2123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332704", "EXTRACTSCAN": "11165", "SCANS": "11165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0900000000-837b5c3baff5b7c53128"}, "peaks": [[68.016197, 57.0], [79.957497, 14.0], [96.039101, 36.0], [113.045998, 13.0], [114.049202, 35.0], [124.045097, 14.0], [125.032997, 13.0], [126.036598, 74.0], [138.041199, 12.0], [139.044296, 279.0], [140.047699, 999.0], [141.044693, 19.0], [141.059402, 28.0], [142.063202, 129.0], [168.042404, 96.0], [169.0457, 313.0], [170.045502, 139.0], [185.069, 184.0], [186.072296, 582.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 434.1362 Da; putative annotation: N/A; putative formula: C17H26N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9LM_BESC-133-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run288:scan:2708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332705", "EXTRACTSCAN": "11166", "SCANS": "11166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0952000000-f5e562e2254be47d7f64"}, "peaks": [[83.013802, 44.0], [93.0345, 81.0], [119.050201, 13.0], [121.029602, 13.0], [124.016701, 19.0], [135.045303, 17.0], [138.032196, 11.0], [139.039993, 25.0], [150.032196, 23.0], [152.011597, 58.0], [164.011597, 19.0], [165.019394, 35.0], [166.027206, 246.0], [177.019394, 19.0], [178.027206, 50.0], [179.035095, 31.0], [181.050705, 999.0], [181.059402, 18.0], [181.065201, 15.0], [189.055695, 12.0], [192.006393, 16.0], [193.050598, 174.0], [202.078796, 92.0], [202.095901, 18.0], [202.100494, 12.0], [205.014206, 40.0], [206.022095, 123.0], [221.045593, 170.0], [254.058807, 19.0], [269.081787, 28.0], [287.092499, 636.0], [312.064087, 36.0], [327.087494, 382.0], [569.218689, 20.0], [615.187317, 38.0], [615.316589, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Di-(2-ethylhexyl) trimellitate (delta mass: 68.0229 Da; putative annotation: N/A; putative formula: N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_142NEG:scan:6368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332706", "EXTRACTSCAN": "11167", "SCANS": "11167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0349430000-bbc2118a77a55bd15d8d"}, "peaks": [[78.959396, 15.0], [120.022301, 28.0], [121.030197, 362.0], [127.113602, 64.0], [140.012604, 19.0], [149.025299, 57.0], [177.020401, 44.0], [196.039398, 13.0], [197.117203, 14.0], [205.197495, 11.0], [206.200897, 14.0], [214.050095, 56.0], [215.053604, 16.0], [215.145599, 44.0], [231.140701, 16.0], [233.156097, 11.0], [259.135895, 13.0], [259.245209, 28.0], [260.248413, 76.0], [262.159302, 134.0], [263.167511, 29.0], [277.146515, 164.0], [290.154388, 343.0], [291.162109, 18.0], [303.235107, 282.0], [304.238495, 999.0], [345.282806, 21.0], [361.2771, 23.0], [389.272491, 457.0], [433.262512, 933.0], [439.397888, 12.0], [457.408112, 11.0], [483.386292, 20.0], [501.249908, 158.0], [501.285889, 391.0], [501.324402, 63.0], [501.398285, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 311.1451 Da; putative annotation: N/A; putative formula: C10H17N9O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_185NEG:scan:4904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332707", "EXTRACTSCAN": "11168", "SCANS": "11168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4962600000-645c0cabaaca377f791a"}, "peaks": [[53.972599, 75.0], [54.200401, 92.0], [70.642197, 72.0], [72.624901, 71.0], [85.0298, 307.0], [95.014297, 185.0], [103.004204, 115.0], [113.0252, 658.0], [114.028297, 164.0], [120.618797, 92.0], [134.299896, 86.0], [168.039001, 72.0], [175.025894, 151.0], [176.029495, 88.0], [178.528702, 86.0], [185.819199, 91.0], [206.179398, 84.0], [219.100403, 90.0], [233.119202, 97.0], [234.123596, 215.0], [236.102203, 106.0], [251.126602, 128.0], [253.939102, 80.0], [258.993805, 73.0], [260.107391, 73.0], [266.149689, 128.0], [309.137299, 86.0], [310.140198, 268.0], [356.89389, 81.0], [375.3237, 83.0], [442.604889, 77.0], [474.0578, 103.0], [486.174286, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-(3-Octyl-2-oxiranyl)octanoic acid (delta mass: 18.0107 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS267:Person26_RBC_elder_NEG:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332708", "EXTRACTSCAN": "11169", "SCANS": "11169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0980000000-5e3c0fc11d9465e8a5eb"}, "peaks": [[127.112801, 53.0], [127.113899, 49.0], [141.125702, 43.0], [141.126999, 90.0], [141.128296, 121.0], [141.129501, 113.0], [141.130798, 72.0], [155.104706, 71.0], [155.106201, 125.0], [155.107605, 154.0], [155.1091, 134.0], [155.110596, 79.0], [169.123505, 42.0], [171.097504, 116.0], [171.099197, 346.0], [171.100906, 604.0], [171.1026, 719.0], [171.104202, 602.0], [171.105896, 343.0], [171.107605, 114.0], [171.136398, 46.0], [171.138107, 62.0], [171.139801, 59.0], [187.130707, 80.0], [187.132599, 115.0], [187.134506, 116.0], [187.136505, 82.0], [199.132599, 50.0], [199.134705, 49.0], [227.198898, 44.0], [227.201508, 47.0], [251.236496, 45.0], [251.239502, 40.0], [269.245697, 42.0], [269.248993, 43.0], [277.213104, 48.0], [277.216614, 54.0], [277.220093, 42.0], [279.219696, 67.0], [279.223206, 319.0], [279.226807, 703.0], [279.230286, 999.0], [279.233795, 991.0], [279.237305, 687.0], [279.240906, 307.0], [279.244385, 65.0], [315.247894, 64.0], [315.252106, 81.0], [315.256287, 74.0], [315.260498, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dinoseb (Subitex) (delta mass: 271.9489 Da; putative annotation: N/A; putative formula: C6N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_mix500_neg_CE60:scan:4691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332709", "EXTRACTSCAN": "11170", "SCANS": "11170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-1890000000-5faa2d4aa530fe487abc"}, "peaks": [[51.743999, 69.0], [72.844902, 74.0], [75.085602, 71.0], [102.956703, 76.0], [150.630005, 81.0], [173.883896, 63.0], [192.066299, 143.0], [193.025406, 403.0], [194.045395, 573.0], [207.040604, 97.0], [216.186707, 79.0], [222.064194, 138.0], [239.067398, 999.0], [257.053314, 71.0], [270.500214, 70.0], [310.910614, 72.0], [345.619995, 78.0], [454.122498, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethyl-4-methoxybenzoic acid (delta mass: 71.9842 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332710", "EXTRACTSCAN": "11171", "SCANS": "11171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i1-1930000000-8b5ebbde0ca93bd5d67a"}, "peaks": [[50.108101, 55.0], [50.701099, 67.0], [50.878799, 75.0], [51.6978, 66.0], [59.012501, 94.0], [69.5905, 144.0], [69.594398, 191.0], [79.956001, 198.0], [93.0336, 131.0], [95.048599, 72.0], [96.780899, 161.0], [101.022797, 90.0], [107.0495, 165.0], [121.028198, 122.0], [133.028305, 134.0], [135.043594, 586.0], [145.028, 174.0], [146.035904, 999.0], [147.0439, 247.0], [161.023499, 153.0], [161.059494, 503.0], [163.038803, 270.0], [164.046494, 719.0], [174.224197, 75.0], [175.037003, 156.0], [177.054504, 91.0], [179.033997, 489.0], [179.070206, 823.0], [184.941605, 62.0], [189.054993, 152.0], [191.035095, 70.0], [192.041306, 525.0], [205.104797, 72.0], [207.0289, 228.0], [207.065308, 775.0], [219.0271, 128.0], [224.563293, 75.0], [228.025406, 76.0], [251.019302, 191.0], [251.055695, 710.0], [251.093704, 256.0], [251.115601, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Allopurinol riboside (delta mass: 82.0051 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081048:OMICS_WCT001_WNVWT_2d_1_Lipid_065_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332711", "EXTRACTSCAN": "11172", "SCANS": "11172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090000000-934c8d4071be9d7aba69"}, "peaks": [[135.036407, 19.0], [216.081406, 25.0], [217.048004, 63.0], [266.213989, 20.0], [267.075897, 999.0], [267.976013, 11.0], [330.550415, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 328.0832 Da; putative annotation: N/A; putative formula: C14H21N2OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332712", "EXTRACTSCAN": "11173", "SCANS": "11173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-9a6a278d2d0d9682c16f"}, "peaks": [[71.012398, 18.0], [89.025101, 134.0], [113.020401, 57.0], [119.032997, 15.0], [131.028107, 73.0], [143.032806, 34.0], [147.011002, 150.0], [161.043503, 112.0], [165.079498, 55.0], [179.055893, 100.0], [327.083191, 999.0], [327.112091, 13.0], [327.13739, 544.0], [327.172394, 51.0], [328.097595, 19.0], [328.1315, 77.0], [341.099304, 694.0], [341.131805, 20.0], [342.105713, 59.0], [343.115906, 26.0], [504.164612, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332713", "EXTRACTSCAN": "11174", "SCANS": "11174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdx-9740000000-9b1d9be93f39a5c36f64"}, "peaks": [[57.0336, 214.0], [59.012798, 546.0], [68.9972, 95.0], [69.033699, 213.0], [71.012901, 716.0], [72.992104, 298.0], [73.028397, 430.0], [75.007698, 274.0], [81.033897, 312.0], [83.0131, 293.0], [83.049301, 121.0], [85.028503, 389.0], [87.007698, 839.0], [87.043999, 97.0], [89.023499, 122.0], [95.012901, 253.0], [95.049202, 107.0], [97.028702, 133.0], [99.0075, 103.0], [99.043999, 143.0], [101.023399, 999.0], [109.028503, 157.0], [111.008102, 122.0], [113.023499, 224.0], [115.038902, 156.0], [123.043503, 108.0], [125.023697, 248.0], [127.039299, 231.0], [129.018402, 520.0], [129.055099, 92.0], [139.002899, 242.0], [139.038696, 138.0], [141.0186, 115.0], [142.026001, 140.0], [157.0504, 184.0], [163.061203, 124.0], [167.034805, 99.0], [185.044006, 93.0], [189.039902, 237.0], [198.053299, 282.0], [220.445496, 203.0], [220.471497, 124.0], [231.114395, 94.0], [249.124405, 127.0], [257.103394, 178.0], [261.060791, 108.0], [275.078491, 143.0], [275.11319, 305.0], [293.085205, 444.0], [293.121704, 893.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 75.0325 Da; putative annotation: N/A; putative formula: C2H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D83_NEG:scan:3780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332714", "EXTRACTSCAN": "11175", "SCANS": "11175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9706000000-ffdd64df59528fcdf137"}, "peaks": [[50.046001, 61.0], [52.454201, 53.0], [56.220798, 46.0], [63.6917, 49.0], [69.444702, 48.0], [70.035004, 48.0], [71.013199, 128.0], [72.809402, 46.0], [73.713303, 46.0], [77.066399, 48.0], [78.458199, 46.0], [79.485298, 45.0], [79.928802, 45.0], [81.993599, 50.0], [82.305702, 41.0], [86.862503, 49.0], [87.867104, 62.0], [88.039597, 186.0], [89.023697, 164.0], [90.390503, 56.0], [95.353798, 57.0], [96.807404, 54.0], [97.620499, 53.0], [101.023598, 131.0], [111.537498, 52.0], [112.995598, 50.0], [113.023804, 104.0], [114.139603, 41.0], [116.864304, 48.0], [119.034103, 80.0], [131.051697, 51.0], [135.6138, 51.0], [141.015793, 56.0], [154.323898, 53.0], [170.042297, 342.0], [179.055206, 127.0], [341.107086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 284.0898 Da; putative annotation: N/A; putative formula: C13H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:1989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332715", "EXTRACTSCAN": "11176", "SCANS": "11176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-1930000000-1cb3131c23e68f91dd29"}, "peaks": [[57.033901, 36.0], [59.013199, 12.0], [65.002602, 13.0], [81.034203, 82.0], [83.013496, 120.0], [99.045197, 12.0], [109.029602, 71.0], [121.029198, 16.0], [123.045303, 588.0], [124.016602, 13.0], [125.024498, 442.0], [135.045197, 48.0], [145.029999, 11.0], [149.024506, 23.0], [149.995697, 11.0], [151.003494, 36.0], [167.035004, 999.0], [168.006302, 16.0], [179.035202, 29.0], [187.040298, 21.0], [191.034897, 19.0], [245.083603, 26.0], [271.060913, 40.0], [289.071991, 872.0], [451.083893, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 190.0216 Da; putative annotation: N/A; putative formula: C7H11O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332716", "EXTRACTSCAN": "11177", "SCANS": "11177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0900000000-f13e71017d5718b0a5d6"}, "peaks": [[51.4184, 30.0], [55.900902, 26.0], [56.120201, 28.0], [58.055099, 28.0], [82.349503, 30.0], [106.347702, 28.0], [106.823097, 33.0], [108.418198, 32.0], [116.3908, 29.0], [118.768898, 31.0], [119.948303, 33.0], [123.044899, 235.0], [131.503006, 32.0], [135.223007, 38.0], [151.039795, 999.0], [169.050293, 590.0], [173.457108, 185.0], [173.4664, 65.0], [321.097687, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 437.3518 Da; putative annotation: N/A; putative formula: C27H43N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096865_n:scan:1984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332717", "EXTRACTSCAN": "11178", "SCANS": "11178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9400000000-33a0842c22ffa7e42920"}, "peaks": [[59.012501, 999.0], [65.494797, 155.0], [71.012398, 453.0], [73.800201, 153.0], [75.437302, 131.0], [85.028198, 164.0], [89.022903, 515.0], [93.032898, 164.0], [101.023201, 522.0], [113.023201, 283.0], [119.033699, 241.0], [125.096199, 228.0], [179.055496, 200.0], [342.578186, 165.0], [436.716187, 180.0], [553.298706, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 326.1218 Da; putative annotation: Lactitol; putative formula: C12H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332718", "EXTRACTSCAN": "11179", "SCANS": "11179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-8dec765fa441c573d760"}, "peaks": [[59.013599, 207.0], [71.013702, 358.0], [73.025597, 17.0], [73.029404, 265.0], [74.024597, 101.0], [75.027901, 15.0], [81.034302, 35.0], [83.013802, 74.0], [85.029404, 88.0], [87.008598, 36.0], [89.0187, 26.0], [89.0243, 614.0], [92.061798, 19.0], [95.013901, 62.0], [97.029404, 255.0], [99.008598, 22.0], [99.044998, 17.0], [101.017502, 25.0], [101.0243, 695.0], [103.0401, 41.0], [113.024399, 999.0], [113.032799, 15.0], [115.0401, 81.0], [116.035202, 396.0], [117.019096, 48.0], [117.038597, 124.0], [119.034897, 136.0], [125.0243, 90.0], [127.563004, 12.0], [131.034897, 40.0], [143.034805, 237.0], [145.050598, 45.0], [149.045395, 15.0], [149.395798, 12.0], [154.271606, 13.0], [161.045502, 786.0], [162.049896, 19.0], [163.061203, 265.0], [168.702103, 11.0], [179.056, 269.0], [180.060196, 11.0], [187.0327, 13.0], [189.041702, 14.0], [205.071899, 147.0], [221.067093, 36.0], [265.094086, 19.0], [314.468811, 12.0], [325.113586, 21.0], [367.123901, 43.0], [409.134705, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 798.4036 Da; putative annotation: N/A; putative formula: C40H62O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "961.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332719", "EXTRACTSCAN": "11180", "SCANS": "11180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-2931000003-8d642c64b341c1fe817a"}, "peaks": [[71.012398, 224.0], [72.991798, 46.0], [73.028, 71.0], [83.012398, 36.0], [85.028, 59.0], [87.007301, 44.0], [89.023003, 352.0], [91.368202, 18.0], [99.007401, 19.0], [101.023201, 572.0], [102.026398, 36.0], [103.038803, 244.0], [113.022903, 81.0], [115.038498, 59.0], [118.847801, 18.0], [118.874901, 18.0], [119.033798, 213.0], [127.038803, 24.0], [131.033905, 150.0], [143.033707, 227.0], [144.037094, 19.0], [145.050095, 88.0], [161.044495, 44.0], [163.060303, 856.0], [164.063507, 145.0], [165.064697, 50.0], [179.179092, 19.0], [205.071198, 516.0], [206.074493, 65.0], [207.075104, 29.0], [218.682297, 22.0], [247.081696, 299.0], [248.085907, 95.0], [249.087601, 32.0], [305.339386, 18.0], [307.102814, 55.0], [308.104614, 47.0], [325.114594, 205.0], [326.118408, 92.0], [327.1185, 77.0], [390.946411, 18.0], [475.400604, 18.0], [755.737793, 23.0], [915.459412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 294.1675 Da; putative annotation: N/A; putative formula: C13H26O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:9510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332720", "EXTRACTSCAN": "11181", "SCANS": "11181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-8960300000-edb813b450000f8ca46d"}, "peaks": [[51.9249, 67.0], [55.6894, 86.0], [59.013199, 189.0], [61.4179, 78.0], [61.993, 78.0], [64.055298, 85.0], [64.909798, 67.0], [65.582298, 73.0], [71.013397, 234.0], [71.633904, 75.0], [73.028999, 203.0], [83.013496, 142.0], [85.029198, 197.0], [86.184303, 86.0], [91.912903, 166.0], [91.920197, 74.0], [100.2229, 83.0], [101.0243, 498.0], [103.954903, 76.0], [106.840599, 77.0], [111.584198, 72.0], [112.986099, 90.0], [113.024597, 166.0], [121.643501, 79.0], [131.035202, 90.0], [133.491898, 76.0], [135.585098, 76.0], [135.695908, 70.0], [142.620193, 74.0], [151.003601, 147.0], [152.022903, 82.0], [161.045502, 234.0], [171.654404, 96.0], [210.226593, 82.0], [263.149994, 999.0], [264.152802, 130.0], [291.548187, 88.0], [292.619904, 77.0], [292.636993, 99.0], [409.206512, 511.0], [410.212311, 138.0], [421.041107, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 134.1151 Da; putative annotation: N/A; putative formula: H10N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:10219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332721", "EXTRACTSCAN": "11182", "SCANS": "11182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-8957100000-b6cb75d1ff162db9ee49"}, "peaks": [[50.400902, 50.0], [55.555801, 55.0], [57.2411, 66.0], [59.0131, 220.0], [64.085503, 59.0], [70.1175, 79.0], [71.013298, 244.0], [73.0289, 69.0], [83.049797, 355.0], [84.674599, 69.0], [85.029099, 140.0], [86.183296, 59.0], [89.024002, 196.0], [91.039902, 68.0], [91.914299, 118.0], [95.917297, 59.0], [96.362999, 61.0], [101.0243, 306.0], [110.848999, 68.0], [113.024399, 231.0], [115.920502, 76.0], [121.029503, 389.0], [122.546799, 62.0], [125.024399, 74.0], [130.944107, 110.0], [133.014496, 91.0], [135.081299, 76.0], [135.209198, 70.0], [144.748093, 61.0], [149.906998, 59.0], [161.045898, 129.0], [164.095398, 64.0], [169.014099, 178.0], [171.880096, 63.0], [202.971603, 81.0], [205.087097, 695.0], [213.055099, 74.0], [218.126297, 73.0], [227.068893, 182.0], [276.071014, 87.0], [291.557007, 85.0], [300.027405, 97.0], [305.101593, 73.0], [327.123688, 999.0], [343.212708, 166.0], [349.107208, 445.0], [369.386292, 72.0], [415.234985, 203.0], [416.238708, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 117.9727 Da; putative annotation: N/A; putative formula: C3H2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M6-0803-NEG:scan:3444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332722", "EXTRACTSCAN": "11183", "SCANS": "11183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9516000000-bd6db5ca3117a2ee6bf6"}, "peaks": [[78.9599, 816.0], [92.026497, 39.0], [96.970497, 444.0], [134.606705, 10.0], [135.032501, 604.0], [138.981705, 47.0], [150.982193, 112.0], [192.992798, 58.0], [211.003403, 212.0], [347.042206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 198.0301 Da; putative annotation: N/A; putative formula: C6H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_84.39:scan:330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332723", "EXTRACTSCAN": "11184", "SCANS": "11184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0524293880-5b45becd00942707a987"}, "peaks": [[71.0177, 11.0], [89.0243, 15.0], [101.022797, 42.0], [113.023102, 14.0], [119.035301, 19.0], [143.034897, 33.0], [160.531403, 12.0], [161.045303, 431.0], [179.057205, 187.0], [221.066605, 94.0], [263.078308, 87.0], [281.088104, 108.0], [323.093903, 15.0], [341.10791, 246.0], [381.934998, 11.0], [383.119598, 384.0], [384.114807, 11.0], [425.126099, 170.0], [443.1427, 148.0], [503.160492, 323.0], [521.018005, 14.0], [527.18689, 28.0], [545.169922, 588.0], [545.241089, 13.0], [546.171814, 19.0], [587.184998, 242.0], [605.173828, 27.0], [605.195984, 22.0], [605.221985, 27.0], [665.20929, 371.0], [707.22113, 999.0], [749.224426, 83.0], [767.23468, 34.0], [827.266602, 139.0], [860.504883, 32.0], [862.939514, 12.0], [863.242676, 968.0], [863.314209, 30.0], [863.44928, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of avicularin (delta mass: 450.1158 Da; putative annotation: N/A; putative formula: C19H18N10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:1479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332724", "EXTRACTSCAN": "11185", "SCANS": "11185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0004900000-dcb9dd1a859ed0f0d3aa"}, "peaks": [[151.003494, 33.0], [255.030304, 10.0], [271.024109, 24.0], [287.055908, 73.0], [300.027496, 476.0], [301.035614, 90.0], [433.077698, 999.0], [449.109589, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 198.0283 Da; putative annotation: N/A; putative formula: C9H13O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_06:scan:4314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332725", "EXTRACTSCAN": "11186", "SCANS": "11186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9611000000-a99ff488f30f9c4bb6ce"}, "peaks": [[52.8871, 95.0], [55.2346, 103.0], [59.012199, 999.0], [63.430801, 113.0], [71.012299, 918.0], [73.027802, 108.0], [83.012398, 132.0], [85.027901, 360.0], [87.007202, 740.0], [89.022697, 909.0], [101.023102, 419.0], [113.022598, 851.0], [125.023201, 189.0], [129.018005, 147.0], [131.033798, 402.0], [143.033493, 542.0], [147.028702, 135.0], [149.0439, 203.0], [161.044296, 408.0], [195.4021, 103.0], [200.639893, 182.0], [215.055298, 135.0], [233.065506, 241.0], [234.376099, 107.0], [293.084198, 188.0], [311.098602, 436.0], [319.80191, 112.0], [325.735413, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 208.0559 Da; putative annotation: N/A; putative formula: C11H12O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_65:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332726", "EXTRACTSCAN": "11187", "SCANS": "11187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0303177190-1d8177e87f726a6ce1cf"}, "peaks": [[161.0448, 962.0], [162.046494, 457.0], [162.052597, 397.0], [179.059799, 447.0], [281.088104, 484.0], [341.105194, 573.0], [341.111115, 489.0], [341.111115, 583.0], [383.099487, 407.0], [383.121185, 560.0], [443.135986, 529.0], [443.1427, 389.0], [443.1427, 560.0], [503.150604, 489.0], [503.157806, 510.0], [503.161285, 394.0], [503.161285, 397.0], [504.15979, 484.0], [504.174103, 421.0], [545.171875, 510.0], [545.175598, 426.0], [546.174072, 520.0], [587.179016, 705.0], [587.182922, 602.0], [606.19397, 407.0], [606.19397, 484.0], [665.208618, 620.0], [665.212708, 439.0], [665.212708, 447.0], [665.220886, 397.0], [665.220886, 539.0], [665.220886, 999.0], [666.200806, 460.0], [666.204895, 475.0], [666.229492, 402.0], [707.22052, 457.0], [707.228882, 497.0], [827.243225, 479.0], [827.252319, 407.0], [827.252319, 673.0], [827.27063, 439.0], [827.27063, 465.0], [827.27063, 652.0], [827.27063, 723.0], [827.279785, 465.0], [827.284302, 444.0], [828.267273, 542.0], [828.27179, 384.0], [828.27179, 602.0], [828.285583, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 112.016 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332727", "EXTRACTSCAN": "11188", "SCANS": "11188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5940000000-7fdb053fc796f1023dbe"}, "peaks": [[57.0336, 40.0], [59.012798, 215.0], [71.012901, 217.0], [72.991997, 49.0], [73.028198, 58.0], [74.023598, 79.0], [75.007797, 47.0], [85.028297, 133.0], [87.007896, 174.0], [87.0438, 38.0], [89.023499, 288.0], [90.932503, 46.0], [99.007301, 44.0], [101.023499, 203.0], [111.007698, 999.0], [113.023499, 159.0], [115.002502, 34.0], [115.038902, 41.0], [117.017799, 47.0], [129.018097, 121.0], [131.033493, 131.0], [142.588699, 33.0], [146.958405, 43.0], [147.055405, 71.0], [155.117493, 49.0], [161.0448, 71.0], [171.076706, 48.0], [172.974899, 61.0], [173.008698, 72.0], [173.044601, 49.0], [173.092606, 42.0], [175.0401, 57.0], [177.041, 41.0], [194.778397, 33.0], [199.108398, 148.0], [203.055206, 65.0], [218.066299, 45.0], [219.070908, 129.0], [221.066299, 82.0], [245.061203, 44.0], [262.987, 46.0], [263.043304, 60.0], [263.076599, 744.0], [263.105103, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 72.011 Da; putative annotation: N/A; putative formula: C5N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332728", "EXTRACTSCAN": "11189", "SCANS": "11189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-5950000000-7739d91a3856de93e430"}, "peaks": [[59.012798, 359.0], [67.269997, 66.0], [71.012802, 243.0], [74.023598, 449.0], [81.116997, 54.0], [85.028503, 103.0], [89.0233, 453.0], [101.0233, 276.0], [101.192902, 73.0], [113.023399, 163.0], [114.055801, 97.0], [119.033997, 100.0], [121.864601, 61.0], [126.018997, 180.0], [127.049896, 120.0], [128.034393, 999.0], [131.033707, 79.0], [145.061401, 72.0], [149.044205, 92.0], [163.059998, 92.0], [167.046494, 63.0], [171.076904, 192.0], [182.044601, 74.0], [185.057297, 79.0], [200.055603, 289.0], [212.055298, 131.0], [221.374405, 96.0], [221.395798, 103.0], [223.082794, 72.0], [223.108398, 214.0], [230.066696, 345.0], [242.115295, 100.0], [251.104996, 144.0], [298.140503, 178.0], [413.204803, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 67.9936 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-Blank_neg_2:scan:1104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332729", "EXTRACTSCAN": "11190", "SCANS": "11190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-b64eed6563aba9fc06a0"}, "peaks": [[127.074997, 88.0], [149.059402, 24.0], [167.067703, 167.0], [193.047195, 999.0], [211.057999, 37.0], [217.045395, 14.0], [235.055496, 32.0], [261.035309, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 179.9999 Da; putative annotation: N/A; putative formula: C15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332730", "EXTRACTSCAN": "11191", "SCANS": "11191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2911000000-7d08054c5e0b443b4187"}, "peaks": [[57.034698, 226.0], [59.014, 65.0], [65.003197, 24.0], [69.034599, 82.0], [71.013901, 20.0], [74.025002, 21.0], [81.034798, 73.0], [83.014099, 99.0], [83.050301, 21.0], [85.0299, 44.0], [87.008904, 54.0], [93.034897, 57.0], [95.014099, 68.0], [95.050301, 51.0], [97.029602, 97.0], [99.045197, 27.0], [109.029602, 291.0], [121.0298, 65.0], [123.0093, 59.0], [124.016602, 94.0], [125.024597, 999.0], [125.032997, 26.0], [133.029404, 35.0], [135.0457, 23.0], [137.024506, 307.0], [138.033401, 25.0], [139.040207, 233.0], [149.061401, 31.0], [151.0401, 24.0], [157.146393, 21.0], [161.024704, 57.0], [161.060303, 21.0], [164.011703, 57.0], [165.016907, 222.0], [167.031799, 132.0], [169.023697, 30.0], [175.035095, 38.0], [177.050507, 53.0], [179.0298, 253.0], [191.062607, 22.0], [203.0233, 38.0], [204.026703, 33.0], [211.020096, 70.0], [217.198196, 31.0], [219.045502, 185.0], [221.025101, 89.0], [259.020599, 27.0], [261.040314, 153.0], [304.813904, 37.0], [305.021515, 446.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 242.1152 Da; putative annotation: N/A; putative formula: C12H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14716_100779_neg:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332731", "EXTRACTSCAN": "11192", "SCANS": "11192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2039000000-5fed35d0fa25ed7c1812"}, "peaks": [[58.999298, 11.0], [59.013199, 39.0], [71.013496, 21.0], [71.426003, 11.0], [73.028999, 189.0], [91.921097, 15.0], [167.906006, 15.0], [181.0625, 15.0], [181.087708, 16.0], [193.068207, 19.0], [201.801193, 12.0], [211.076996, 74.0], [211.147095, 15.0], [241.109497, 40.0], [243.067703, 51.0], [269.082611, 101.0], [271.098389, 38.0], [271.40271, 16.0], [275.058289, 29.0], [343.080597, 15.0], [343.118805, 999.0], [349.466187, 14.0], [534.425415, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 71.0009 Da; putative annotation: N/A; putative formula: C2HNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E10:scan:2991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332732", "EXTRACTSCAN": "11193", "SCANS": "11193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9200000000-e643d8a3ebf84c2de421"}, "peaks": [[51.765099, 161.0], [59.010601, 165.0], [59.0131, 999.0], [62.542198, 172.0], [71.013199, 530.0], [73.606003, 219.0], [75.6464, 185.0], [84.0177, 181.0], [84.1735, 175.0], [89.024101, 772.0], [101.024399, 267.0], [142.935501, 186.0], [151.063293, 207.0], [153.948502, 221.0], [153.978394, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 108.0245 Da; putative annotation: N/A; putative formula: C5H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_15_T10_NEG:scan:1774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332733", "EXTRACTSCAN": "11194", "SCANS": "11194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-3910000000-6f6f710f51b2be6f666b"}, "peaks": [[55.430099, 78.0], [59.0121, 119.0], [59.012501, 353.0], [59.012901, 605.0], [59.013302, 757.0], [59.013802, 561.0], [59.014198, 309.0], [59.014599, 83.0], [71.012901, 73.0], [71.013397, 82.0], [82.029503, 72.0], [82.030197, 74.0], [104.153999, 73.0], [111.007004, 173.0], [111.008102, 291.0], [111.009201, 303.0], [111.0103, 193.0], [111.011398, 73.0], [123.006104, 185.0], [123.007401, 341.0], [123.008698, 484.0], [123.010002, 429.0], [123.0112, 261.0], [123.012497, 107.0], [125.021599, 91.0], [125.022903, 153.0], [125.0243, 272.0], [125.025597, 212.0], [125.026901, 101.0], [143.064697, 83.0], [143.066299, 75.0], [149.256805, 73.0], [167.031998, 76.0], [167.034103, 103.0], [167.036102, 93.0], [177.658005, 74.0], [179.0336, 73.0], [179.035904, 82.0], [197.037506, 108.0], [197.0401, 374.0], [197.042694, 699.0], [197.045303, 999.0], [197.047897, 874.0], [197.050598, 530.0], [197.053207, 216.0], [257.232208, 106.0], [257.236206, 240.0], [257.240112, 293.0], [257.243988, 213.0], [257.247894, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sulfisomidin (delta mass: 125.873 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.949000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:QC_test_1:scan:974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332734", "EXTRACTSCAN": "11195", "SCANS": "11195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-7eda7e62b465fc925573"}, "peaks": [[106.040298, 26.0], [121.063202, 12.0], [122.071602, 19.0], [196.018402, 12.0], [213.114502, 54.0], [236.049698, 15.0], [277.076691, 999.0], [402.94989, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:9872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332735", "EXTRACTSCAN": "11196", "SCANS": "11196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2549000000-dc538210d55867e71e6c"}, "peaks": [[83.049896, 301.0], [84.0532, 28.0], [91.913597, 13.0], [95.049896, 25.0], [109.029503, 277.0], [110.032799, 18.0], [121.029503, 304.0], [122.032799, 23.0], [146.938599, 12.0], [147.045105, 53.0], [174.956299, 17.0], [177.055603, 39.0], [190.928406, 23.0], [205.076996, 13.0], [205.086899, 359.0], [206.090302, 46.0], [217.087296, 17.0], [237.113098, 237.0], [238.116501, 32.0], [249.113007, 18.0], [327.123596, 69.0], [328.126495, 13.0], [359.149902, 999.0], [359.172913, 21.0], [360.15329, 230.0], [361.153412, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 153.9134 Da; putative annotation: N/A; putative formula: C2H3PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.938000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:5904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332736", "EXTRACTSCAN": "11197", "SCANS": "11197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5931000000-3ceec1a867a276eb7ae7"}, "peaks": [[57.339298, 28.0], [57.3909, 28.0], [59.012402, 248.0], [70.028801, 29.0], [71.012398, 89.0], [72.162697, 26.0], [72.991798, 28.0], [74.023201, 75.0], [75.007202, 70.0], [78.210899, 30.0], [85.027802, 369.0], [87.007401, 57.0], [89.022903, 223.0], [95.012299, 107.0], [96.007698, 32.0], [99.007401, 151.0], [101.059303, 57.0], [103.001999, 62.0], [111.329597, 28.0], [112.936501, 50.0], [113.022697, 999.0], [114.933403, 385.0], [115.027702, 62.0], [116.926804, 34.0], [117.017303, 54.0], [129.017807, 46.0], [155.044693, 95.0], [157.011902, 37.0], [172.526093, 30.0], [174.991501, 38.0], [175.022797, 279.0], [186.990707, 160.0], [187.729996, 30.0], [205.001205, 115.0], [217.001404, 57.0], [217.240799, 35.0], [222.632095, 43.0], [247.011505, 404.0], [261.122101, 38.0], [268.049805, 46.0], [269.052795, 78.0], [290.96579, 207.0], [328.762512, 124.0], [328.938202, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:1237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332737", "EXTRACTSCAN": "11198", "SCANS": "11198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2921000000-871a277e3f172cdc433b"}, "peaks": [[71.013802, 367.0], [71.016098, 19.0], [73.029404, 72.0], [83.013802, 47.0], [85.029503, 152.0], [87.008698, 53.0], [89.024399, 458.0], [93.034599, 129.0], [95.013802, 44.0], [96.960098, 27.0], [97.029602, 32.0], [99.008797, 82.0], [101.024399, 467.0], [101.028503, 20.0], [109.029503, 91.0], [113.024498, 343.0], [119.035004, 237.0], [121.029602, 763.0], [121.037102, 19.0], [123.045197, 999.0], [123.050697, 29.0], [125.024498, 96.0], [131.035095, 53.0], [137.024399, 27.0], [139.040207, 22.0], [143.035004, 186.0], [147.917099, 30.0], [147.926697, 27.0], [149.045502, 22.0], [153.019394, 18.0], [159.029999, 20.0], [161.045593, 305.0], [161.082001, 19.0], [179.056198, 816.0], [202.078796, 354.0], [202.095901, 90.0], [202.100601, 49.0], [203.056396, 24.0], [221.066803, 254.0], [239.092606, 23.0], [241.002502, 34.0], [245.066696, 96.0], [263.077209, 82.0], [285.098297, 24.0], [289.071411, 19.0], [305.087402, 27.0], [323.098389, 664.0], [341.109314, 64.0], [447.115204, 32.0], [447.150696, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Praeroside III (delta mass: 90.0331 Da; putative annotation: N/A; putative formula: C4H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096863_n:scan:832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332738", "EXTRACTSCAN": "11199", "SCANS": "11199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9300000000-bcdf24b666f9ddc4ba4b"}, "peaks": [[56.822899, 82.0], [58.246201, 76.0], [59.012402, 999.0], [69.033203, 82.0], [71.012398, 804.0], [81.582199, 81.0], [85.027901, 86.0], [89.022903, 799.0], [90.680901, 74.0], [101.022903, 380.0], [102.026398, 95.0], [113.023201, 205.0], [119.033096, 174.0], [170.169998, 83.0], [174.9552, 91.0], [185.082596, 107.0], [198.710403, 79.0], [246.090393, 97.0], [275.129791, 112.0], [319.119904, 101.0], [345.096588, 117.0], [425.18631, 89.0], [456.049286, 114.0], [512.187988, 110.0], [513.171082, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 386.1586 Da; putative annotation: N/A; putative formula: C18H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098368_n:scan:1037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332739", "EXTRACTSCAN": "11200", "SCANS": "11200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mdi-4930000000-d963d04e5b1781183650"}, "peaks": [[57.033001, 14.0], [59.012402, 756.0], [71.008499, 16.0], [71.012299, 229.0], [72.9916, 26.0], [73.023804, 18.0], [73.028, 335.0], [75.007301, 12.0], [85.028099, 92.0], [87.007401, 92.0], [87.043503, 32.0], [89.023003, 382.0], [96.968102, 37.0], [97.028, 20.0], [99.0439, 53.0], [101.023003, 757.0], [103.038696, 346.0], [111.043701, 14.0], [113.023102, 40.0], [113.299202, 11.0], [115.038696, 140.0], [119.033699, 149.0], [121.028, 18.0], [122.0233, 25.0], [124.051697, 11.0], [125.023102, 35.0], [127.038498, 41.0], [131.0336, 166.0], [133.101395, 13.0], [135.116699, 84.0], [143.033798, 239.0], [144.044403, 16.0], [145.049393, 106.0], [161.096405, 39.0], [163.060104, 766.0], [169.049606, 11.0], [175.096603, 78.0], [179.106796, 681.0], [197.0448, 25.0], [198.047501, 16.0], [205.070999, 504.0], [223.097107, 999.0], [239.056503, 30.0], [265.093597, 21.0], [343.096405, 11.0], [368.569611, 10.0], [369.134613, 14.0], [384.124115, 10.0], [399.144806, 29.0], [549.218689, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 236.1052 Da; putative annotation: N/A; putative formula: C8H13N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F4_neg_2:scan:1371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332740", "EXTRACTSCAN": "11201", "SCANS": "11201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-8920100000-d6e9a99c1bc4a4efec7a"}, "peaks": [[59.012798, 558.0], [68.544098, 161.0], [69.0336, 169.0], [71.012703, 323.0], [72.992104, 819.0], [73.028603, 378.0], [75.007698, 333.0], [80.9646, 189.0], [83.0494, 165.0], [85.028503, 449.0], [87.007599, 684.0], [87.044197, 210.0], [89.0233, 183.0], [95.049202, 203.0], [97.028503, 223.0], [99.008301, 183.0], [99.043999, 313.0], [101.023201, 430.0], [109.028198, 321.0], [111.044296, 284.0], [113.023201, 332.0], [113.727997, 178.0], [115.039497, 224.0], [117.018303, 212.0], [123.044403, 269.0], [125.023697, 229.0], [127.038597, 209.0], [128.033707, 166.0], [137.059998, 334.0], [137.251099, 171.0], [139.039093, 190.0], [139.076508, 202.0], [151.075897, 287.0], [153.055496, 211.0], [161.059906, 240.0], [163.076004, 237.0], [165.055603, 312.0], [179.070602, 304.0], [189.091797, 223.0], [195.064697, 223.0], [203.070404, 197.0], [205.087708, 227.0], [207.101898, 181.0], [211.059296, 201.0], [225.962601, 303.0], [235.098602, 217.0], [247.100204, 169.0], [353.126587, 174.0], [411.124603, 179.0], [429.135803, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 37.9728 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El2243_24:scan:4374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332741", "EXTRACTSCAN": "11202", "SCANS": "11202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-6b1fcea163e09749349e"}, "peaks": [[50.4412, 37.0], [56.680401, 29.0], [59.0126, 342.0], [60.813702, 35.0], [71.012802, 360.0], [82.6614, 32.0], [88.039497, 169.0], [89.0233, 999.0], [90.026398, 74.0], [99.007599, 99.0], [101.023201, 97.0], [101.070801, 108.0], [113.023003, 176.0], [114.940201, 32.0], [119.033798, 45.0], [125.334702, 37.0], [128.034195, 41.0], [132.510605, 39.0], [143.035202, 45.0], [161.0448, 52.0], [172.096497, 80.0], [173.054901, 40.0], [179.055405, 205.0], [216.086304, 67.0], [217.028, 84.0], [217.083298, 61.0], [217.117798, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 272.1631 Da; putative annotation: N/A; putative formula: C15H28S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096831_n:scan:1243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332742", "EXTRACTSCAN": "11203", "SCANS": "11203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-8921000000-8ebbc04aaa6bf7d4f433"}, "peaks": [[52.8307, 110.0], [56.750801, 118.0], [59.012501, 771.0], [71.012497, 654.0], [73.027901, 163.0], [78.957298, 123.0], [85.028198, 174.0], [86.480698, 153.0], [88.865898, 130.0], [89.023102, 999.0], [92.819099, 134.0], [101.023003, 498.0], [111.080002, 199.0], [113.0233, 252.0], [119.033798, 466.0], [131.034302, 166.0], [148.956207, 208.0], [149.044998, 216.0], [155.070694, 392.0], [165.054703, 705.0], [174.955399, 224.0], [191.0569, 150.0], [195.066406, 252.0], [285.0289, 695.0], [289.073914, 298.0], [309.066895, 335.0], [391.644012, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 232.0206 Da; putative annotation: N/A; putative formula: C5N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332743", "EXTRACTSCAN": "11204", "SCANS": "11204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-0090000000-856425ba6667859a842a"}, "peaks": [[78.9589, 83.0], [96.969398, 172.0], [138.976898, 103.0], [211.0, 550.0], [213.007294, 244.0], [229.012497, 864.0], [230.019104, 112.0], [231.0159, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglucosaminylasparagine (delta mass: 125.018 Da; putative annotation: N/A; putative formula: H-1N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD2-0803-NEG:scan:401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332744", "EXTRACTSCAN": "11205", "SCANS": "11205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0903000000-6b2aca31700a93edf0cf"}, "peaks": [[113.036003, 71.0], [124.008102, 999.0], [196.075806, 87.0], [214.084793, 106.0], [316.117706, 146.0], [334.133911, 208.0], [334.151093, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of biotin CollisionEnergy:102040 (delta mass: 266.0701 Da; putative annotation: N/A; putative formula: C8H10N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_02 (2):scan:2623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332745", "EXTRACTSCAN": "11206", "SCANS": "11206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090020000-b46612c49edf04708530"}, "peaks": [[56.573399, 21.0], [69.128304, 13.0], [71.989998, 11.0], [74.005798, 45.0], [116.927299, 26.0], [122.096397, 10.0], [156.084396, 14.0], [165.1026, 11.0], [166.087097, 44.0], [199.090103, 10.0], [200.074707, 71.0], [219.056702, 16.0], [219.074905, 20.0], [221.072693, 25.0], [243.080902, 481.0], [265.06311, 999.0], [509.151215, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 37.8795 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC62:scan:412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332746", "EXTRACTSCAN": "11207", "SCANS": "11207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-5720090000-d8486dfc2a16f5e80fef"}, "peaks": [[59.012199, 195.0], [59.9501, 28.0], [60.127998, 36.0], [62.209499, 28.0], [71.012299, 274.0], [71.500099, 28.0], [73.027802, 121.0], [89.023003, 338.0], [91.904099, 30.0], [97.027496, 37.0], [101.023003, 275.0], [113.022903, 201.0], [119.033501, 198.0], [141.802002, 35.0], [143.0345, 39.0], [161.044495, 356.0], [179.055893, 326.0], [180.058304, 41.0], [221.066299, 170.0], [243.001099, 125.0], [263.008301, 218.0], [273.783905, 33.0], [324.103485, 35.0], [340.997986, 40.0], [341.109589, 64.0], [425.128601, 38.0], [464.348907, 35.0], [469.000488, 57.0], [503.165192, 281.0], [504.167999, 52.0], [540.143616, 346.0], [541.136597, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 310.0902 Da; putative annotation: N/A; putative formula: C16H16N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332747", "EXTRACTSCAN": "11208", "SCANS": "11208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2901000000-72bb6c06aca2200fea00"}, "peaks": [[69.117401, 44.0], [73.0289, 112.0], [85.029099, 92.0], [85.991203, 37.0], [89.023697, 144.0], [90.414101, 41.0], [91.714104, 43.0], [93.033798, 173.0], [111.044197, 137.0], [117.018303, 82.0], [137.024002, 82.0], [148.753006, 172.0], [148.762894, 66.0], [155.033798, 68.0], [173.044495, 999.0], [173.547699, 171.0], [176.710403, 43.0], [189.002899, 58.0], [189.039307, 353.0], [275.5961, 45.0], [309.081299, 311.0], [473.814697, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 492.2733 Da; putative annotation: N/A; putative formula: C28H44O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332748", "EXTRACTSCAN": "11209", "SCANS": "11209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11di-6910101000-0ca83ddbef653417216a"}, "peaks": [[55.5966, 30.0], [59.012901, 585.0], [69.451103, 26.0], [71.012901, 328.0], [72.992302, 33.0], [73.028603, 288.0], [74.394501, 27.0], [78.434998, 26.0], [83.013, 57.0], [85.028801, 76.0], [88.015701, 29.0], [89.023598, 429.0], [95.798401, 32.0], [97.0289, 82.0], [99.007797, 34.0], [101.023598, 999.0], [103.039398, 115.0], [107.889801, 34.0], [113.023499, 256.0], [115.038902, 55.0], [115.507797, 30.0], [119.034203, 268.0], [131.034393, 73.0], [143.034195, 211.0], [145.049896, 42.0], [149.576004, 31.0], [154.326706, 27.0], [161.0448, 340.0], [163.060593, 201.0], [163.537201, 29.0], [166.139801, 28.0], [179.055893, 85.0], [187.131104, 35.0], [202.7491, 30.0], [205.071198, 159.0], [217.045105, 69.0], [217.055405, 32.0], [247.082504, 149.0], [301.217804, 63.0], [303.509888, 52.0], [319.229401, 42.0], [382.199097, 33.0], [441.857605, 33.0], [463.26889, 48.0], [481.280792, 273.0], [513.165222, 29.0], [517.827576, 29.0], [627.339111, 520.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 324.1057 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332749", "EXTRACTSCAN": "11210", "SCANS": "11210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0930-4910010000-51d833363bf8bbe46a82"}, "peaks": [[55.284801, 81.0], [57.849201, 71.0], [59.012798, 271.0], [71.012802, 177.0], [72.992302, 186.0], [73.028503, 312.0], [78.527298, 84.0], [83.012398, 83.0], [85.028503, 246.0], [87.007698, 263.0], [89.023499, 145.0], [101.023499, 287.0], [113.023399, 999.0], [114.369904, 76.0], [115.0028, 128.0], [119.033798, 221.0], [131.034195, 551.0], [139.320297, 76.0], [146.580597, 78.0], [148.107498, 80.0], [148.186996, 78.0], [157.013397, 307.0], [158.545303, 80.0], [175.023895, 627.0], [289.28479, 110.0], [293.087585, 326.0], [337.077209, 305.0], [404.429413, 81.0], [434.93689, 89.0], [453.518097, 92.0], [517.14032, 502.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-coronafacoyl-L-isoleucine (delta mass: 642.5078 Da; putative annotation: N/A; putative formula: C38H74O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "962.695000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:39_OS9_M_SAMPLE_Env_D3_Neg:scan:2527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332750", "EXTRACTSCAN": "11211", "SCANS": "11211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0509000000-c80b0018b03d642b022e"}, "peaks": [[126.091202, 10.0], [130.085999, 36.0], [161.095993, 16.0], [163.111694, 508.0], [191.106506, 11.0], [276.196686, 61.0], [320.186798, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 45.0182 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332751", "EXTRACTSCAN": "11212", "SCANS": "11212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2903000000-e78e02951f7297dd6024"}, "peaks": [[71.0131, 282.0], [75.0084, 21.0], [84.8554, 17.0], [85.029198, 28.0], [87.008102, 30.0], [89.023598, 520.0], [91.652901, 16.0], [95.013298, 32.0], [99.007698, 18.0], [101.023598, 226.0], [109.744698, 20.0], [113.023499, 173.0], [114.583702, 16.0], [119.033997, 203.0], [125.023903, 17.0], [129.018906, 26.0], [131.034195, 33.0], [137.970795, 15.0], [139.505997, 17.0], [143.034103, 53.0], [149.0457, 21.0], [161.044205, 61.0], [173.541397, 279.0], [174.527695, 18.0], [179.054993, 208.0], [181.414093, 16.0], [182.4505, 18.0], [191.037506, 29.0], [191.055206, 308.0], [192.058395, 211.0], [193.059601, 558.0], [194.062805, 202.0], [195.049698, 153.0], [195.065094, 178.0], [341.107605, 999.0], [341.146088, 16.0], [342.110687, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 365.1053 Da; putative annotation: N/A; putative formula: C17H23N3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF84_NEG:scan:656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332752", "EXTRACTSCAN": "11213", "SCANS": "11213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-0495000000-443d56c68ed23a724239"}, "peaks": [[93.033997, 143.0], [114.037598, 82.0], [120.044601, 20.0], [123.044296, 22.0], [129.0121, 59.0], [132.020996, 32.0], [133.028793, 146.0], [148.039505, 28.0], [149.022293, 115.0], [152.082001, 44.0], [158.027405, 20.0], [172.039597, 15.0], [180.076904, 31.0], [191.045197, 10.0], [192.076904, 266.0], [200.058197, 69.0], [205.060898, 43.0], [206.027206, 107.0], [215.045303, 12.0], [216.053101, 21.0], [223.053696, 147.0], [231.063797, 19.0], [243.112793, 189.0], [249.032806, 315.0], [259.107697, 13.0], [286.1185, 999.0], [290.076996, 23.0], [320.105896, 41.0], [330.108093, 204.0], [364.095703, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 95.4881 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:6687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332753", "EXTRACTSCAN": "11214", "SCANS": "11214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-3293000000-458dec19b794c8d5a94f"}, "peaks": [[78.958702, 777.0], [96.967796, 532.0], [134.044403, 323.0], [138.975693, 329.0], [150.979599, 274.0], [211.002106, 595.0], [255.235794, 506.0], [270.26001, 245.0], [279.217102, 249.0], [281.247986, 999.0], [283.26001, 376.0], [284.282288, 251.0], [309.279602, 262.0], [313.250092, 395.0], [321.043091, 734.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 778.3765 Da; putative annotation: N/A; putative formula: C45H54N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent6:scan:9559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332754", "EXTRACTSCAN": "11215", "SCANS": "11215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vx-4900000010-3fb5fbca3ebed1b028ef"}, "peaks": [[67.985703, 13.0], [69.678299, 10.0], [71.012199, 180.0], [72.991402, 599.0], [73.027702, 28.0], [75.007103, 100.0], [76.148697, 12.0], [85.027802, 238.0], [87.007103, 17.0], [89.022598, 95.0], [92.191101, 29.0], [93.2705, 15.0], [95.012001, 66.0], [99.007301, 27.0], [101.022797, 80.0], [103.0019, 195.0], [105.183899, 14.0], [113.022797, 759.0], [129.017899, 48.0], [130.996994, 87.0], [131.033493, 140.0], [133.012299, 57.0], [152.994095, 12.0], [157.012894, 48.0], [163.022903, 33.0], [175.0233, 160.0], [177.039093, 13.0], [187.480103, 12.0], [192.019302, 13.0], [193.034103, 999.0], [205.034103, 18.0], [212.707306, 13.0], [240.014206, 13.0], [249.024902, 30.0], [281.246399, 14.0], [381.684113, 14.0], [390.945892, 13.0], [586.499817, 13.0], [788.85199, 16.0], [839.408508, 299.0], [872.940918, 15.0], [895.400574, 23.0], [971.413208, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 180.0427 Da; putative annotation: N/A; putative formula: C2H8N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-SA3-CC:scan:4492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332755", "EXTRACTSCAN": "11216", "SCANS": "11216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9610000000-8a04ec23c9f3f6ee7cb3"}, "peaks": [[57.0331, 64.0], [59.012299, 34.0], [71.012199, 22.0], [72.991501, 20.0], [75.0075, 15.0], [83.012199, 11.0], [84.019897, 30.0], [85.028, 999.0], [87.007301, 12.0], [92.107101, 21.0], [92.1129, 11.0], [103.002502, 13.0], [103.669601, 10.0], [129.018097, 139.0], [133.013107, 13.0], [135.0439, 65.0], [137.022995, 18.0], [147.028702, 160.0], [173.007706, 20.0], [179.0336, 17.0], [191.018906, 379.0], [197.044601, 21.0], [209.011597, 19.0], [209.029694, 195.0], [356.80719, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 72.0213 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:12617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332756", "EXTRACTSCAN": "11217", "SCANS": "11217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9500000000-501679ad8ec7470a751d"}, "peaks": [[42.627701, 200.0], [57.034199, 215.0], [59.014099, 921.0], [60.017601, 351.0], [71.014198, 599.0], [72.017502, 246.0], [75.008904, 305.0], [79.988503, 212.0], [85.029999, 387.0], [86.033302, 360.0], [87.009201, 311.0], [89.0242, 339.0], [99.009003, 216.0], [100.012604, 209.0], [113.024597, 999.0], [114.027603, 930.0], [125.899902, 253.0], [133.015305, 189.0], [150.042404, 199.0], [250.3461, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 444.1424 Da; putative annotation: N/A; putative formula: C18H21N8O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:21592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332757", "EXTRACTSCAN": "11218", "SCANS": "11218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-2960000000-85a9065112e1d96e48bc"}, "peaks": [[57.0331, 28.0], [61.9869, 233.0], [72.991898, 29.0], [81.033302, 91.0], [83.012398, 52.0], [91.917099, 26.0], [92.175598, 28.0], [93.033203, 49.0], [99.271202, 25.0], [100.1334, 25.0], [119.049103, 122.0], [119.946198, 58.0], [123.0438, 284.0], [124.048103, 37.0], [125.023003, 253.0], [138.020706, 26.0], [146.963501, 29.0], [151.002197, 39.0], [160.014999, 26.0], [167.021698, 19.0], [167.033997, 807.0], [168.037598, 42.0], [174.955505, 36.0], [178.431198, 31.0], [179.034103, 91.0], [191.945099, 34.0], [203.917999, 50.0], [208.936905, 36.0], [217.114807, 29.0], [273.051086, 30.0], [273.076996, 999.0], [274.080505, 145.0], [284.055511, 30.0], [338.894012, 32.0], [360.382111, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 142.0266 Da; putative annotation: N/A; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332758", "EXTRACTSCAN": "11219", "SCANS": "11219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-8900000000-fee97b95384d99a4e6b4"}, "peaks": [[57.033199, 131.0], [59.012299, 507.0], [69.724899, 118.0], [71.012299, 381.0], [72.9916, 310.0], [85.028, 809.0], [87.007103, 148.0], [89.022903, 157.0], [92.748703, 132.0], [95.012299, 314.0], [103.001999, 212.0], [111.007401, 999.0], [113.023201, 561.0], [117.017601, 143.0], [139.661499, 149.0], [141.017899, 959.0], [181.036301, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 130.0632 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:1504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332759", "EXTRACTSCAN": "11220", "SCANS": "11220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-3920000000-ee97a670f8e49eaa09f0"}, "peaks": [[69.292702, 22.0], [72.8778, 32.0], [78.539001, 30.0], [78.957802, 56.0], [94.028603, 670.0], [96.641403, 27.0], [109.015602, 38.0], [114.053802, 33.0], [120.044197, 148.0], [122.023399, 79.0], [124.0392, 160.0], [136.039398, 153.0], [138.054703, 190.0], [148.253098, 28.0], [150.054794, 35.0], [166.050003, 216.0], [168.029205, 46.0], [168.065399, 999.0], [189.041397, 32.0], [200.855606, 35.0], [208.070694, 31.0], [227.354706, 43.0], [254.104599, 26.0], [298.099609, 92.0], [298.13031, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 344.296 Da; putative annotation: N/A; putative formula: C19H41N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_3_NEG_C18:scan:10570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332760", "EXTRACTSCAN": "11221", "SCANS": "11221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xu-8904030000-36b77d7dc1c2e1f10ee2"}, "peaks": [[51.613701, 30.0], [57.034599, 77.0], [59.013599, 251.0], [71.013603, 216.0], [72.992996, 132.0], [75.008499, 226.0], [85.029404, 498.0], [87.008598, 60.0], [89.024597, 70.0], [95.013702, 123.0], [96.960297, 28.0], [98.7136, 32.0], [99.008797, 55.0], [103.003998, 45.0], [113.016502, 59.0], [113.0243, 999.0], [115.004097, 73.0], [117.019203, 40.0], [129.019196, 48.0], [131.035507, 38.0], [133.014297, 74.0], [157.014496, 84.0], [175.024994, 266.0], [178.290497, 99.0], [193.035706, 54.0], [297.281006, 53.0], [299.201508, 82.0], [343.191803, 118.0], [343.286591, 836.0], [348.3992, 38.0], [429.367706, 36.0], [457.319397, 65.0], [501.310486, 70.0], [519.320129, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rubranoside A (delta mass: 154.0625 Da; putative annotation: N/A; putative formula: C8H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:10719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332761", "EXTRACTSCAN": "11222", "SCANS": "11222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qc-2829322000-462a7cbcdc79384f15dd"}, "peaks": [[59.012901, 290.0], [90.259903, 267.0], [105.517197, 271.0], [112.985703, 417.0], [132.299896, 304.0], [135.199707, 337.0], [169.014206, 551.0], [173.588501, 336.0], [234.683594, 336.0], [294.307587, 361.0], [309.113708, 402.0], [313.145386, 456.0], [331.156097, 999.0], [383.038086, 368.0], [493.208099, 906.0], [561.663086, 331.0], [595.754211, 330.0], [606.610901, 326.0], [629.751892, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 152.0108 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:10395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332762", "EXTRACTSCAN": "11223", "SCANS": "11223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-4901100000-c6b838eeffec4f8469aa"}, "peaks": [[51.564899, 54.0], [56.9981, 62.0], [59.013302, 380.0], [62.481899, 67.0], [71.013397, 331.0], [82.213898, 64.0], [82.681396, 80.0], [83.049896, 233.0], [89.0242, 399.0], [90.618301, 65.0], [91.912102, 84.0], [91.914703, 92.0], [97.447601, 67.0], [101.024399, 174.0], [104.401497, 72.0], [113.024597, 166.0], [119.035103, 172.0], [123.008904, 671.0], [123.746201, 70.0], [128.283005, 75.0], [133.371796, 83.0], [133.694, 66.0], [139.546906, 62.0], [141.019302, 121.0], [149.013504, 80.0], [151.003601, 999.0], [165.056, 98.0], [169.014206, 114.0], [173.386993, 69.0], [189.091995, 437.0], [190.095703, 93.0], [192.884506, 82.0], [295.134308, 231.0], [300.99939, 155.0], [301.0354, 350.0], [301.919312, 79.0], [327.12439, 134.0], [415.866913, 90.0], [447.145599, 398.0], [448.148804, 118.0], [587.708923, 87.0], [616.299622, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 216.1358 Da; putative annotation: N/A; putative formula: C11H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332763", "EXTRACTSCAN": "11224", "SCANS": "11224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9710000000-9fa4f6bfad2cf8225a1a"}, "peaks": [[53.8685, 178.0], [58.4454, 173.0], [59.013802, 999.0], [60.480499, 163.0], [71.013702, 669.0], [85.029701, 285.0], [87.108002, 236.0], [89.024498, 530.0], [91.458298, 421.0], [91.464104, 521.0], [101.0243, 324.0], [111.788399, 201.0], [112.209999, 244.0], [119.035202, 245.0], [120.454498, 202.0], [137.024704, 713.0], [158.424805, 232.0], [162.181396, 224.0], [162.984695, 231.0], [166.027405, 431.0], [179.056595, 264.0], [183.779694, 202.0], [217.046204, 235.0], [249.837601, 253.0], [267.76001, 278.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332764", "EXTRACTSCAN": "11225", "SCANS": "11225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006w-9200000000-8fd2533034667a22525e"}, "peaks": [[50.0098, 53.0], [57.0345, 302.0], [59.013802, 283.0], [59.016602, 57.0], [65.039803, 73.0], [67.018997, 285.0], [69.023003, 64.0], [69.0345, 152.0], [71.013901, 608.0], [73.029602, 143.0], [79.189499, 55.0], [81.034401, 94.0], [83.014, 131.0], [83.050201, 170.0], [85.029701, 376.0], [87.008797, 231.0], [91.459396, 169.0], [93.034698, 999.0], [96.960098, 431.0], [98.9561, 607.0], [98.962303, 85.0], [98.964203, 67.0], [99.009003, 392.0], [109.028999, 75.0], [111.008904, 163.0], [111.045197, 126.0], [129.019501, 605.0], [131.918304, 65.0], [163.184906, 73.0], [173.045593, 406.0], [191.057205, 125.0], [219.050995, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 355.1631 Da; putative annotation: N/A; putative formula: C17H25NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_E2:scan:1152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332765", "EXTRACTSCAN": "11226", "SCANS": "11226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-6900000000-7159ce268a15ca240d81"}, "peaks": [[54.139801, 111.0], [59.0131, 381.0], [61.898499, 114.0], [69.804398, 117.0], [71.013298, 344.0], [74.368301, 122.0], [89.0242, 716.0], [90.046898, 124.0], [101.0243, 188.0], [113.0252, 139.0], [127.968102, 127.0], [131.034897, 313.0], [131.210007, 158.0], [138.923492, 133.0], [141.636398, 138.0], [149.044907, 236.0], [167.107803, 999.0], [168.509506, 190.0], [261.039215, 145.0], [462.025696, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 440.1962 Da; putative annotation: N/A; putative formula: C33H28O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_33_HILICneg:scan:9824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332766", "EXTRACTSCAN": "11227", "SCANS": "11227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-2910201000-88c47376f4ab71e91170"}, "peaks": [[59.014301, 239.0], [85.0299, 311.0], [88.694099, 169.0], [95.014099, 213.0], [113.024696, 999.0], [134.038101, 519.0], [135.045105, 210.0], [145.850906, 163.0], [149.061401, 511.0], [175.024506, 388.0], [180.111603, 193.0], [274.096893, 229.0], [289.119202, 417.0], [439.191406, 497.0], [496.289093, 223.0], [615.219116, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 262.0241 Da; putative annotation: N/A; putative formula: C12H2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_9_HILICneg:scan:14270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332767", "EXTRACTSCAN": "11228", "SCANS": "11228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9460071000-cd986293dca9e23509fa"}, "peaks": [[45.541199, 123.0], [50.816002, 152.0], [59.014198, 341.0], [71.014, 303.0], [83.013603, 132.0], [89.025002, 341.0], [101.024696, 261.0], [113.025398, 219.0], [179.0569, 163.0], [219.764297, 134.0], [221.067902, 596.0], [235.501007, 123.0], [279.025787, 210.0], [545.17218, 999.0], [585.46167, 133.0], [603.121094, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-5-methoxy-2,2-dimethyl-7-(2-phenylethyl)-3,4-dihydrochromene-8-carboxylic acid (delta mass: 356.1654 Da; putative annotation: N/A; putative formula: C20H25N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_GE5_01_8228:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332768", "EXTRACTSCAN": "11229", "SCANS": "11229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0049000000-f3eb04400016770fa4e9"}, "peaks": [[123.007599, 28.0], [134.037094, 15.0], [137.024399, 12.0], [165.018005, 26.0], [175.074097, 13.0], [192.079102, 63.0], [207.065094, 17.0], [207.102295, 496.0], [224.066803, 22.0], [225.093796, 27.0], [227.102997, 11.0], [233.118301, 54.0], [237.094406, 97.0], [238.098099, 48.0], [239.107895, 19.0], [241.121307, 40.0], [253.124298, 68.0], [270.089813, 15.0], [278.130707, 13.0], [279.136993, 29.0], [293.154999, 132.0], [295.133789, 32.0], [296.138306, 17.0], [309.151886, 153.0], [311.164612, 999.0], [312.1716, 15.0], [325.143494, 53.0], [355.155212, 863.0], [356.154907, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 167.0342 Da; putative annotation: N/A; putative formula: C7HN7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332769", "EXTRACTSCAN": "11230", "SCANS": "11230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-7019b200779b92f255f3"}, "peaks": [[59.012299, 43.0], [71.012299, 65.0], [73.027901, 34.0], [89.023003, 141.0], [92.662498, 11.0], [97.028198, 38.0], [101.016899, 11.0], [101.023102, 189.0], [113.023201, 89.0], [115.038696, 11.0], [119.033897, 76.0], [125.023102, 11.0], [131.034195, 25.0], [143.033798, 40.0], [161.044907, 170.0], [166.017197, 999.0], [167.020401, 12.0], [179.055496, 135.0], [221.066696, 69.0], [323.099091, 26.0], [341.982788, 23.0], [383.009796, 29.0], [383.122314, 71.0], [391.07309, 11.0], [503.162994, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 78.0315 Da; putative annotation: N/A; putative formula: C3H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S1_W1:scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332770", "EXTRACTSCAN": "11231", "SCANS": "11231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-2900000000-81a98150a551fa6c3fc2"}, "peaks": [[55.019001, 115.0], [72.085503, 220.0], [86.024399, 96.0], [95.040001, 252.0], [96.044296, 228.0], [100.039902, 207.0], [109.040199, 54.0], [116.070702, 501.0], [122.049698, 286.0], [125.070602, 607.0], [129.1035, 411.0], [130.093307, 177.0], [137.074097, 999.0], [153.065094, 128.0], [169.059799, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 450.2098 Da; putative annotation: N/A; putative formula: C33H26N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:10653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332771", "EXTRACTSCAN": "11232", "SCANS": "11232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-2293000000-7cd5346481e7bab7a649"}, "peaks": [[54.1675, 38.0], [56.371498, 41.0], [59.013199, 206.0], [66.239403, 36.0], [70.7967, 36.0], [82.982399, 51.0], [83.049797, 136.0], [84.5271, 39.0], [90.441902, 41.0], [91.913696, 78.0], [93.420303, 40.0], [97.6745, 41.0], [109.029503, 73.0], [113.0243, 47.0], [121.029503, 190.0], [125.0242, 51.0], [136.121902, 46.0], [164.625702, 46.0], [166.840103, 49.0], [169.014206, 57.0], [194.532394, 45.0], [205.086899, 492.0], [206.0905, 93.0], [207.139008, 71.0], [225.149704, 153.0], [227.128601, 482.0], [269.139587, 137.0], [275.020996, 41.0], [287.149902, 999.0], [288.153412, 99.0], [300.997589, 53.0], [327.123688, 542.0], [328.127289, 119.0], [328.608093, 47.0], [329.160614, 59.0], [330.240997, 43.0], [389.180695, 56.0], [449.201691, 66.0], [610.268921, 48.0], [650.039673, 60.0], [763.043396, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 26.9855 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_75_tech1-neg:scan:3468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332772", "EXTRACTSCAN": "11233", "SCANS": "11233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0920000000-cd6676599a0ca90d3bf8"}, "peaks": [[157.029602, 11.0], [158.036407, 14.0], [158.9263, 21.0], [173.003006, 75.0], [174.015198, 759.0], [175.002502, 999.0], [175.983505, 84.0], [176.938797, 93.0], [190.106796, 16.0], [191.151901, 18.0], [197.219406, 17.0], [200.103699, 13.0], [201.0121, 15.0], [203.141998, 14.0], [207.733398, 40.0], [218.042694, 120.0], [219.048798, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-1-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-6-yl)hexitol (delta mass: 35.9786 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:1122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332773", "EXTRACTSCAN": "11234", "SCANS": "11234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0019200000-79a27de04ecb1eedbd7f"}, "peaks": [[53.3727, 12.0], [59.014301, 26.0], [72.981003, 14.0], [73.030197, 17.0], [83.063904, 16.0], [101.0252, 27.0], [127.001801, 22.0], [148.910599, 41.0], [224.320602, 12.0], [259.371399, 14.0], [285.04129, 22.0], [297.042297, 65.0], [299.0578, 42.0], [320.130096, 15.0], [327.052399, 999.0], [339.054504, 17.0], [357.062408, 276.0], [369.063385, 34.0], [447.094391, 428.0], [447.174194, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 846.2407 Da; putative annotation: N/A; putative formula: C46H38N8O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332774", "EXTRACTSCAN": "11235", "SCANS": "11235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff9-7913000000-c6df5a5c1386b9018363"}, "peaks": [[54.516998, 25.0], [55.915798, 24.0], [58.675098, 23.0], [59.012501, 241.0], [59.022999, 26.0], [61.9869, 64.0], [71.012398, 263.0], [72.914001, 34.0], [73.028, 239.0], [78.957603, 88.0], [80.553802, 30.0], [85.028198, 34.0], [87.007202, 72.0], [89.023003, 435.0], [95.012802, 36.0], [96.958603, 69.0], [96.968102, 339.0], [97.028, 133.0], [99.007599, 38.0], [101.023102, 603.0], [113.023201, 186.0], [115.038597, 41.0], [119.033798, 274.0], [124.440903, 28.0], [125.023201, 140.0], [143.033905, 149.0], [149.044098, 31.0], [159.029297, 38.0], [161.044495, 499.0], [167.019897, 140.0], [167.0336, 33.0], [179.054901, 395.0], [183.7341, 32.0], [221.066498, 360.0], [263.078094, 39.0], [383.120209, 999.0], [485.152191, 286.0], [545.172974, 67.0], [707.219177, 41.0], [779.95929, 41.0], [936.585876, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180037-02!2-hydroxy-4-methoxy-3-(3-methylbut-2-enyl)-6-pentylbenzoic acid (delta mass: 921.0052 Da; putative annotation: N/A; putative formula: C43H27N3O9S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1226.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_BA11_01_3327:scan:523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332775", "EXTRACTSCAN": "11236", "SCANS": "11236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0149000000-2735a003b5889514f9dc"}, "peaks": [[191.109695, 211.0], [192.116501, 15.0], [203.109695, 30.0], [261.188202, 452.0], [262.192902, 54.0], [305.177795, 999.0], [306.181305, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DTyr-Val-Gly (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH4_3:scan:1687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332776", "EXTRACTSCAN": "11237", "SCANS": "11237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-5249000000-fb412fe9e2f866c94549"}, "peaks": [[51.4417, 24.0], [53.155102, 21.0], [74.023399, 700.0], [87.6157, 22.0], [118.0495, 30.0], [131.528702, 21.0], [173.091705, 28.0], [184.110596, 33.0], [186.124207, 231.0], [214.513596, 21.0], [261.123688, 243.0], [279.134399, 37.0], [292.167114, 267.0], [318.184113, 49.0], [330.685791, 25.0], [336.154297, 999.0], [337.161987, 92.0], [380.180695, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 368.1466 Da; putative annotation: N/A; putative formula: C18H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:5130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332777", "EXTRACTSCAN": "11238", "SCANS": "11238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9840010000-5af1c8f8377053ce211d"}, "peaks": [[55.018398, 15.0], [57.034, 22.0], [58.005402, 81.0], [59.010399, 26.0], [59.013199, 438.0], [59.984501, 18.0], [69.033897, 50.0], [69.337196, 14.0], [71.013397, 765.0], [72.021202, 17.0], [72.992798, 132.0], [73.028999, 264.0], [75.033699, 15.0], [81.034302, 27.0], [83.013199, 26.0], [85.029198, 234.0], [86.000603, 58.0], [87.008499, 275.0], [87.044899, 83.0], [89.0242, 185.0], [97.029602, 23.0], [99.044998, 73.0], [101.024498, 572.0], [103.040199, 195.0], [111.044899, 16.0], [113.024399, 56.0], [115.0401, 29.0], [119.034798, 77.0], [121.455597, 16.0], [125.024399, 40.0], [126.5392, 18.0], [127.039803, 27.0], [131.035202, 171.0], [143.035202, 124.0], [145.050903, 82.0], [145.060699, 19.0], [161.097, 26.0], [163.061203, 895.0], [169.790298, 16.0], [179.107803, 324.0], [189.599899, 19.0], [205.071503, 348.0], [205.089798, 29.0], [208.430603, 16.0], [223.097595, 999.0], [265.091309, 101.0], [274.937897, 16.0], [303.069092, 16.0], [505.2258, 19.0], [549.218994, 574.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 78.0368 Da; putative annotation: N/A; putative formula: C3H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.30.HWS3_neg:scan:3050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332778", "EXTRACTSCAN": "11239", "SCANS": "11239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0119210000-6a3a509db63baa21ee8f"}, "peaks": [[89.024597, 57.0], [113.024696, 26.0], [119.034798, 60.0], [149.045303, 12.0], [161.045502, 28.0], [165.055206, 11.0], [167.071304, 21.0], [179.056198, 248.0], [180.058807, 19.0], [256.110809, 18.0], [283.097504, 10.0], [284.106201, 63.0], [285.109894, 10.0], [295.098206, 26.0], [296.105408, 103.0], [297.112, 58.0], [311.09259, 34.0], [312.100403, 515.0], [313.103699, 112.0], [314.114014, 35.0], [315.123108, 41.0], [327.123993, 999.0], [328.127502, 244.0], [329.138611, 86.0], [330.142609, 10.0], [345.134003, 13.0], [377.160706, 376.0], [378.164215, 92.0], [379.166595, 14.0], [462.153992, 34.0], [463.154999, 12.0], [474.15329, 37.0], [475.156799, 11.0], [477.177307, 263.0], [478.179596, 86.0], [479.182098, 28.0], [489.177704, 89.0], [490.180603, 28.0], [507.187286, 120.0], [508.191315, 46.0], [509.200989, 33.0], [555.208923, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Theophyllineacetic acid (delta mass: 260.0527 Da; putative annotation: N/A; putative formula: C10H12O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_6NEG:scan:3417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332779", "EXTRACTSCAN": "11240", "SCANS": "11240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0940100000-8e3523ac37c02939c5e6"}, "peaks": [[79.030098, 22.0], [136.051605, 999.0], [179.0578, 35.0], [193.073196, 781.0], [203.082993, 20.0], [225.064697, 15.0], [237.063202, 758.0], [251.114105, 96.0], [277.055786, 63.0], [396.104401, 63.0], [453.125702, 37.0], [497.115906, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 426.2173 Da; putative annotation: N/A; putative formula: C22H35O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_5b_NEG:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332780", "EXTRACTSCAN": "11241", "SCANS": "11241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066s-9210010000-9159209ac8d7d176060c"}, "peaks": [[57.0336, 287.0], [57.2672, 188.0], [59.012798, 726.0], [61.544201, 152.0], [66.332298, 164.0], [68.263702, 179.0], [71.012901, 506.0], [71.0495, 183.0], [73.028603, 291.0], [75.811798, 190.0], [77.034401, 156.0], [78.917702, 268.0], [78.958, 488.0], [79.956398, 289.0], [80.916397, 195.0], [80.964302, 342.0], [85.028198, 204.0], [87.007698, 291.0], [89.023697, 544.0], [96.959297, 800.0], [97.028297, 279.0], [101.023499, 600.0], [111.909698, 179.0], [113.0233, 453.0], [116.927101, 269.0], [126.903999, 182.0], [161.045197, 214.0], [225.062195, 274.0], [225.0858, 240.0], [253.092499, 287.0], [269.317413, 182.0], [315.196106, 388.0], [330.222992, 186.0], [492.663696, 176.0], [493.132202, 188.0], [569.297729, 999.0], [605.271912, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 228.0421 Da; putative annotation: N/A; putative formula: C13H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332781", "EXTRACTSCAN": "11242", "SCANS": "11242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1910000000-d1e59373dc51fb7e9850"}, "peaks": [[57.034, 33.0], [63.023399, 122.0], [65.002701, 65.0], [83.013496, 95.0], [107.013901, 227.0], [125.024399, 149.0], [143.050201, 13.0], [151.003693, 539.0], [152.011597, 15.0], [161.060898, 15.0], [169.014099, 45.0], [171.045197, 87.0], [173.024002, 19.0], [174.032196, 17.0], [178.998596, 999.0], [187.039993, 12.0], [188.048294, 14.0], [189.055801, 207.0], [191.035004, 287.0], [199.039703, 34.0], [215.035004, 17.0], [217.050507, 216.0], [241.050995, 11.0], [243.029099, 24.0], [271.025085, 64.0], [369.060699, 38.0], [379.0466, 14.0], [397.056, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 314.1201 Da; putative annotation: N/A; putative formula: C15H24O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A11_Peach_Peach1:scan:76", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332782", "EXTRACTSCAN": "11243", "SCANS": "11243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-3d24d37d274790a12e25"}, "peaks": [[59.012699, 29.0], [71.013, 37.0], [85.028801, 39.0], [89.024101, 32.0], [101.0243, 23.0], [113.024803, 15.0], [127.039803, 11.0], [179.055298, 16.0], [191.055603, 999.0], [193.059998, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:47:scan:268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332783", "EXTRACTSCAN": "11244", "SCANS": "11244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-4910000000-5442d1f477f42fc1718d"}, "peaks": [[71.013901, 491.0], [73.029701, 180.0], [81.035004, 44.0], [83.014297, 80.0], [85.030098, 51.0], [87.009499, 52.0], [89.025002, 350.0], [89.030296, 17.0], [95.014702, 16.0], [97.030296, 225.0], [101.025299, 726.0], [113.025597, 252.0], [113.032799, 17.0], [115.0411, 55.0], [119.035599, 148.0], [119.812302, 11.0], [125.0252, 44.0], [131.035599, 49.0], [143.034698, 132.0], [159.029007, 11.0], [161.044495, 999.0], [179.054092, 474.0], [179.069702, 12.0], [182.376297, 12.0], [221.065903, 339.0], [263.078003, 67.0], [281.088196, 42.0], [289.762207, 12.0], [341.108612, 56.0], [383.119385, 177.0], [425.130798, 22.0], [460.983185, 12.0], [548.743103, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 183.998 Da; putative annotation: N/A; putative formula: C3N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:8918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332784", "EXTRACTSCAN": "11245", "SCANS": "11245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-8e7268be8edc2a341813"}, "peaks": [[111.0019, 33.0], [114.327599, 33.0], [115.0513, 50.0], [141.068802, 220.0], [151.057098, 114.0], [165.047394, 79.0], [169.065704, 999.0], [203.126999, 88.0], [223.0802, 184.0], [263.0755, 100.0], [353.163391, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 356.1476 Da; putative annotation: N/A; putative formula: C20H25N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D9:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332785", "EXTRACTSCAN": "11246", "SCANS": "11246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0911000000-4f0c45f1cbfda76df5ed"}, "peaks": [[53.590099, 34.0], [59.013302, 61.0], [61.710098, 34.0], [71.013397, 92.0], [76.024101, 35.0], [83.013298, 45.0], [101.024696, 55.0], [108.749397, 42.0], [111.009399, 46.0], [113.024597, 83.0], [121.0299, 73.0], [127.003502, 61.0], [136.988403, 62.0], [137.024994, 249.0], [138.032303, 156.0], [139.003998, 68.0], [153.056305, 290.0], [162.640701, 45.0], [166.998993, 62.0], [181.014694, 193.0], [181.0513, 181.0], [182.0224, 443.0], [182.058395, 44.0], [183.030304, 172.0], [196.038101, 93.0], [196.074203, 738.0], [197.045807, 999.0], [211.097702, 733.0], [284.572693, 46.0], [326.064697, 115.0], [341.088593, 489.0], [553.191101, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 219.0404 Da; putative annotation: N/A; putative formula: C9HN9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332786", "EXTRACTSCAN": "11247", "SCANS": "11247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9r-6911000000-020b33de875e2cc02529"}, "peaks": [[71.012199, 693.0], [71.015999, 46.0], [72.015602, 263.0], [72.991302, 48.0], [73.027802, 509.0], [74.031197, 150.0], [81.033203, 35.0], [83.0121, 158.0], [84.015602, 79.0], [85.028, 89.0], [86.031403, 40.0], [87.007103, 123.0], [89.022697, 686.0], [90.0261, 245.0], [95.012497, 72.0], [96.015602, 38.0], [97.027802, 312.0], [98.025597, 30.0], [98.031197, 207.0], [99.007202, 68.0], [101.022697, 999.0], [102.0261, 446.0], [111.007599, 28.0], [113.022697, 322.0], [114.026001, 195.0], [115.038399, 75.0], [116.041901, 42.0], [119.033501, 220.0], [120.036797, 116.0], [125.023201, 36.0], [126.026199, 60.0], [131.033798, 54.0], [132.037003, 36.0], [143.033707, 184.0], [144.037201, 170.0], [161.044205, 822.0], [162.047699, 786.0], [163.048096, 32.0], [179.055099, 455.0], [180.058502, 451.0], [180.073105, 39.0], [217.029694, 25.0], [221.066193, 261.0], [222.069595, 503.0], [237.516296, 26.0], [263.076294, 46.0], [264.080414, 185.0], [282.091187, 67.0], [342.112488, 301.0], [380.08609, 568.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 417.3091 Da; putative annotation: N/A; putative formula: C22H43NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E10_NEG:scan:4782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332787", "EXTRACTSCAN": "11248", "SCANS": "11248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9200000000-bf7befd8de07cc5fae65"}, "peaks": [[51.271999, 72.0], [57.033298, 72.0], [59.012501, 999.0], [60.108002, 77.0], [62.872101, 66.0], [62.893299, 72.0], [71.012497, 723.0], [71.303101, 107.0], [76.670097, 74.0], [89.023003, 733.0], [90.742699, 80.0], [96.044197, 81.0], [113.023003, 131.0], [114.0541, 100.0], [131.0336, 169.0], [149.044205, 282.0], [177.478394, 67.0], [178.731506, 64.0], [293.782013, 82.0], [383.401001, 76.0], [474.625793, 87.0], [520.347412, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 172.0109 Da; putative annotation: N/A; putative formula: C7H9OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332788", "EXTRACTSCAN": "11249", "SCANS": "11249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0904000000-ebf683472cf30236d607"}, "peaks": [[54.086102, 28.0], [54.4888, 22.0], [65.978699, 24.0], [78.628899, 24.0], [98.060204, 26.0], [106.933296, 28.0], [109.029198, 58.0], [110.101997, 24.0], [117.335098, 26.0], [121.775902, 24.0], [123.044899, 382.0], [130.656998, 28.0], [133.028793, 44.0], [136.393005, 25.0], [148.813599, 22.0], [149.023804, 48.0], [150.031906, 130.0], [151.039795, 999.0], [152.042404, 31.0], [153.055405, 188.0], [164.738495, 23.0], [173.458206, 83.0], [230.691696, 27.0], [243.066299, 36.0], [247.049194, 24.0], [255.066406, 66.0], [303.067688, 53.0], [303.087189, 896.0], [305.092712, 38.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 424.1363 Da; putative annotation: N/A; putative formula: C33H16N2O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332789", "EXTRACTSCAN": "11250", "SCANS": "11250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-b3aacacf3f1063cba75b"}, "peaks": [[68.997704, 12.0], [69.034103, 18.0], [71.013298, 18.0], [81.034203, 16.0], [85.029198, 131.0], [95.013702, 132.0], [108.021698, 303.0], [109.029503, 193.0], [113.024498, 14.0], [123.008797, 105.0], [127.040001, 13.0], [153.019302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 204.0422 Da; putative annotation: N/A; putative formula: C11H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332790", "EXTRACTSCAN": "11251", "SCANS": "11251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jds-9630000000-3a9e82ba9694173225ea"}, "peaks": [[58.005299, 87.0], [59.0103, 32.0], [59.013199, 563.0], [68.997597, 618.0], [71.013298, 674.0], [72.9925, 103.0], [75.008202, 140.0], [83.013496, 27.0], [85.029297, 227.0], [87.003304, 25.0], [87.008499, 399.0], [89.0186, 46.0], [89.024101, 742.0], [95.013802, 58.0], [96.992996, 842.0], [99.008797, 90.0], [101.024399, 273.0], [107.050499, 29.0], [113.024498, 342.0], [113.995796, 883.0], [115.003899, 140.0], [115.011299, 26.0], [115.020599, 95.0], [117.0345, 79.0], [119.034897, 327.0], [119.049797, 94.0], [121.029297, 33.0], [125.024597, 37.0], [127.003899, 21.0], [129.019897, 22.0], [130.3992, 23.0], [131.050293, 47.0], [133.029297, 25.0], [143.035202, 64.0], [145.029999, 94.0], [147.045395, 133.0], [148.990997, 25.0], [149.044601, 27.0], [157.014496, 40.0], [161.045502, 72.0], [175.039902, 32.0], [179.056, 260.0], [187.041794, 23.0], [203.035004, 999.0], [205.052597, 82.0], [240.986801, 20.0], [263.549805, 20.0], [277.056488, 894.0], [323.098785, 27.0], [383.098694, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 328.1675 Da; putative annotation: N/A; putative formula: C20H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098423_n:scan:1157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332791", "EXTRACTSCAN": "11252", "SCANS": "11252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-9404020000-6956a76d358d4d38a667"}, "peaks": [[52.7047, 73.0], [53.247398, 79.0], [56.503101, 89.0], [59.012402, 715.0], [59.327099, 116.0], [71.012398, 558.0], [71.528801, 83.0], [73.281502, 105.0], [80.427902, 95.0], [85.027702, 182.0], [89.022903, 417.0], [101.023102, 482.0], [113.023102, 221.0], [119.033997, 160.0], [131.764297, 89.0], [162.332397, 98.0], [197.044998, 105.0], [345.171814, 999.0], [353.487213, 109.0], [370.861694, 123.0], [487.382111, 105.0], [507.227905, 642.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 446.1421 Da; putative annotation: N/A; putative formula: C17H22N10OS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:1584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332792", "EXTRACTSCAN": "11253", "SCANS": "11253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-4c8a7a151452d71ac88d"}, "peaks": [[61.987598, 20.0], [68.997597, 16.0], [69.034302, 15.0], [71.013397, 18.0], [81.034103, 15.0], [85.029198, 111.0], [95.013702, 137.0], [108.021599, 289.0], [109.029404, 195.0], [113.024101, 16.0], [123.008698, 111.0], [153.019302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 300.0266 Da; putative annotation: Myricetin - 40.0 eV; putative formula: C15H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:3788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332793", "EXTRACTSCAN": "11254", "SCANS": "11254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkd-3960000000-e166a3f11d8a7453b87d"}, "peaks": [[54.240898, 30.0], [56.130501, 32.0], [59.013, 85.0], [59.679001, 35.0], [59.682598, 29.0], [61.239201, 37.0], [65.002602, 44.0], [71.013397, 204.0], [71.120003, 34.0], [72.895401, 42.0], [72.992599, 265.0], [83.013397, 69.0], [85.029297, 166.0], [89.024101, 76.0], [92.065201, 42.0], [94.050797, 33.0], [95.013901, 76.0], [99.359802, 33.0], [101.0243, 89.0], [103.003502, 68.0], [107.013901, 206.0], [109.029999, 59.0], [112.992996, 37.0], [113.024498, 210.0], [131.034393, 65.0], [137.024399, 385.0], [149.023895, 74.0], [151.003601, 600.0], [164.011902, 81.0], [169.014404, 61.0], [178.998901, 389.0], [193.014297, 182.0], [193.035095, 718.0], [201.018906, 184.0], [203.034607, 104.0], [220.337708, 35.0], [227.034607, 104.0], [231.029297, 57.0], [243.032501, 42.0], [271.024811, 774.0], [299.019501, 999.0], [317.029388, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 810.2663 Da; putative annotation: Verbascose; putative formula: C30H50O25)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332794", "EXTRACTSCAN": "11255", "SCANS": "11255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx9-7913100000-3d6e85cac8675761200a"}, "peaks": [[50.979301, 27.0], [55.82, 27.0], [59.012402, 249.0], [62.364498, 25.0], [71.012299, 236.0], [73.028099, 169.0], [78.957397, 43.0], [80.358002, 36.0], [83.012604, 49.0], [87.007202, 68.0], [89.023003, 439.0], [96.958603, 131.0], [96.968201, 277.0], [97.028, 122.0], [101.023003, 501.0], [113.023201, 172.0], [119.033798, 270.0], [125.023102, 170.0], [143.033707, 152.0], [151.508896, 30.0], [161.044601, 510.0], [167.019699, 47.0], [168.577805, 36.0], [179.054993, 371.0], [221.065994, 273.0], [263.075592, 47.0], [274.454498, 35.0], [383.120087, 999.0], [430.718506, 35.0], [485.151794, 294.0], [545.169373, 124.0], [779.171082, 40.0], [871.384583, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 324.1061 Da; putative annotation: Palatinose CollisionEnergy:102040; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F10:scan:116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332795", "EXTRACTSCAN": "11256", "SCANS": "11256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gy9-5913000000-c2f636e9b04a7cb44ccb"}, "peaks": [[65.101799, 249.0], [66.975998, 225.0], [71.013702, 551.0], [85.094299, 241.0], [89.024597, 834.0], [101.024696, 722.0], [113.0252, 373.0], [156.808105, 287.0], [171.927902, 276.0], [175.089905, 270.0], [179.057404, 999.0], [192.145294, 270.0], [259.386597, 286.0], [286.915588, 360.0], [305.438202, 305.0], [311.898804, 311.0], [318.510803, 292.0], [383.126312, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 79.8694 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine91_Top10_NEG:scan:4130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332796", "EXTRACTSCAN": "11257", "SCANS": "11257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-b87a0ce6dbc3640a8504"}, "peaks": [[79.956802, 37.0], [79.957497, 41.0], [96.959198, 54.0], [96.960098, 73.0], [96.960999, 61.0], [96.961899, 36.0], [133.026093, 34.0], [133.027603, 70.0], [133.029007, 109.0], [133.030502, 108.0], [133.031906, 69.0], [133.033401, 32.0], [134.032898, 70.0], [134.034302, 218.0], [134.035797, 392.0], [134.037292, 543.0], [134.038696, 458.0], [134.040207, 275.0], [134.041702, 106.0], [137.022293, 66.0], [137.023804, 103.0], [137.025299, 106.0], [137.026901, 69.0], [137.028397, 34.0], [139.039902, 32.0], [149.057205, 34.0], [149.058899, 63.0], [149.060699, 89.0], [149.062393, 77.0], [149.064102, 46.0], [178.020996, 45.0], [178.0233, 114.0], [178.025497, 189.0], [178.027802, 222.0], [178.029999, 159.0], [178.032303, 87.0], [188.936905, 33.0], [188.939407, 40.0], [193.039795, 32.0], [193.042404, 106.0], [193.044907, 359.0], [193.047501, 684.0], [193.050003, 999.0], [193.052597, 905.0], [193.055099, 560.0], [193.057602, 242.0], [193.060196, 66.0], [273.003815, 45.0], [273.008087, 56.0], [273.01239, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 420.2366 Da; putative annotation: N/A; putative formula: C23H37N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332797", "EXTRACTSCAN": "11258", "SCANS": "11258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6921000000-48af0669f4a2b63be027"}, "peaks": [[55.724998, 22.0], [56.138401, 20.0], [58.0047, 25.0], [59.0126, 454.0], [67.551804, 41.0], [67.555496, 78.0], [71.012604, 182.0], [72.991699, 48.0], [73.028099, 71.0], [73.353302, 22.0], [85.028099, 72.0], [89.023201, 341.0], [95.185501, 23.0], [97.005798, 25.0], [98.870697, 22.0], [101.023102, 196.0], [103.038803, 301.0], [119.033897, 143.0], [127.038902, 25.0], [145.049301, 85.0], [163.060196, 999.0], [179.033096, 20.0], [179.054794, 83.0], [191.405701, 21.0], [211.1698, 437.0], [373.223297, 217.0], [375.239105, 39.0], [537.292114, 35.0], [552.873718, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 198.1621 Da; putative annotation: N/A; putative formula: C12H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332798", "EXTRACTSCAN": "11259", "SCANS": "11259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lxt-7902000000-d277cf57cf0404630312"}, "peaks": [[58.004601, 59.0], [59.012501, 775.0], [65.061897, 13.0], [67.934402, 68.0], [67.937698, 24.0], [71.012497, 221.0], [72.991501, 53.0], [73.028099, 151.0], [75.2649, 14.0], [85.028, 128.0], [89.023003, 338.0], [101.023102, 307.0], [103.038696, 373.0], [119.033798, 132.0], [127.038803, 51.0], [128.934799, 14.0], [144.848206, 15.0], [145.049301, 59.0], [163.059998, 251.0], [163.072693, 22.0], [197.1539, 999.0], [202.220795, 12.0], [215.163895, 18.0], [216.278305, 17.0], [236.753098, 16.0], [361.222992, 507.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380641-01!5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentanoic acid (delta mass: 561.341 Da; putative annotation: N/A; putative formula: C30H47N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1135.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A3_GA3_01_3294:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332799", "EXTRACTSCAN": "11260", "SCANS": "11260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1671190000-062378590dc3221ce576"}, "peaks": [[91.982101, 14.0], [98.024696, 250.0], [107.021797, 27.0], [114.056503, 37.0], [124.046204, 24.0], [126.093903, 19.0], [132.0634, 23.0], [153.106094, 48.0], [154.087494, 20.0], [155.115494, 21.0], [159.113403, 16.0], [161.034393, 26.0], [163.088699, 26.0], [179.084702, 42.0], [180.387497, 15.0], [181.098297, 381.0], [182.079407, 22.0], [183.113907, 23.0], [195.115601, 20.0], [199.112503, 173.0], [213.018799, 19.0], [217.1194, 350.0], [218.125, 22.0], [223.108994, 42.0], [241.121201, 232.0], [242.1203, 37.0], [255.132507, 22.0], [259.130402, 208.0], [260.136292, 34.0], [266.235199, 13.0], [283.81601, 18.0], [287.053009, 67.0], [291.196289, 18.0], [294.8414, 27.0], [314.163391, 42.0], [317.064697, 34.0], [332.180298, 95.0], [441.231995, 81.0], [442.235901, 20.0], [459.246704, 146.0], [534.208008, 22.0], [574.311523, 999.0], [574.511414, 14.0], [575.316101, 190.0], [575.42688, 15.0], [576.31012, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384589-01![(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (delta mass: 638.2078 Da; putative annotation: N/A; putative formula: C30H35N6O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1275.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_BG6_01_3284:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332800", "EXTRACTSCAN": "11261", "SCANS": "11261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0900005000-c3552b06580244f186a8"}, "peaks": [[71.014702, 14.0], [95.014801, 13.0], [97.008301, 14.0], [113.025703, 51.0], [120.039902, 11.0], [132.023499, 20.0], [134.037796, 64.0], [135.044998, 100.0], [149.058701, 32.0], [152.045197, 18.0], [153.055496, 135.0], [160.0168, 200.0], [161.024597, 144.0], [175.039398, 954.0], [176.046494, 64.0], [178.034302, 18.0], [179.0354, 26.0], [193.050705, 148.0], [211.061096, 43.0], [235.087494, 17.0], [248.997406, 15.0], [269.0737, 13.0], [280.46109, 22.0], [297.104492, 15.0], [315.107391, 45.0], [426.974915, 11.0], [443.158112, 14.0], [461.162994, 187.0], [637.213074, 999.0], [638.218323, 221.0], [639.220703, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chlorogenic acid, methyl ester (delta mass: 736.2097 Da; putative annotation: N/A; putative formula: C33H36N8O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_GG9_01_3060:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332801", "EXTRACTSCAN": "11262", "SCANS": "11262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0908000000-6789f883f1bab7484557"}, "peaks": [[127.037498, 14.0], [133.0271, 16.0], [135.044205, 444.0], [161.022507, 146.0], [179.0345, 471.0], [180.037399, 48.0], [191.0513, 18.0], [367.103394, 999.0], [368.10849, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 300.0851 Da; putative annotation: N/A; putative formula: C16H17N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332802", "EXTRACTSCAN": "11263", "SCANS": "11263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-4941000000-2bc95646f65da5c67a99"}, "peaks": [[59.012798, 544.0], [71.012703, 627.0], [88.039299, 209.0], [89.0233, 903.0], [99.007698, 248.0], [101.023399, 893.0], [113.023102, 628.0], [115.002098, 270.0], [119.0336, 252.0], [127.0495, 286.0], [128.034103, 999.0], [131.034302, 244.0], [142.739395, 202.0], [143.033997, 354.0], [154.061096, 288.0], [161.044403, 879.0], [202.464493, 206.0], [220.744003, 191.0], [221.066605, 393.0], [221.893906, 275.0], [229.156006, 353.0], [245.066299, 402.0], [263.075592, 483.0], [271.082092, 327.0], [281.8591, 201.0], [317.154205, 252.0], [389.144012, 491.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 136.1305 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:10182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332803", "EXTRACTSCAN": "11264", "SCANS": "11264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-6569000000-d456f34980f19166c661"}, "peaks": [[50.026199, 51.0], [53.231602, 43.0], [54.0811, 45.0], [54.548801, 53.0], [58.884998, 57.0], [59.0131, 71.0], [62.280102, 48.0], [62.359501, 59.0], [66.107803, 54.0], [66.709099, 48.0], [67.044197, 49.0], [67.129799, 66.0], [76.322304, 49.0], [78.169403, 79.0], [80.432098, 62.0], [83.049698, 446.0], [91.039497, 60.0], [91.912102, 88.0], [91.914597, 68.0], [93.033997, 57.0], [100.560501, 65.0], [107.3283, 62.0], [109.029198, 65.0], [109.571999, 66.0], [120.856201, 55.0], [121.029198, 403.0], [133.539093, 63.0], [135.081696, 76.0], [153.091705, 99.0], [161.510406, 57.0], [171.102707, 147.0], [179.071396, 78.0], [201.113297, 91.0], [205.086807, 772.0], [206.090195, 156.0], [211.645096, 67.0], [218.422501, 62.0], [222.010605, 67.0], [227.069199, 198.0], [260.446198, 64.0], [273.747986, 68.0], [292.716492, 75.0], [309.029297, 62.0], [327.123993, 999.0], [327.142303, 91.0], [328.126892, 235.0], [343.212006, 289.0], [349.108704, 306.0], [350.110809, 116.0], [375.20639, 62.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 207.9941 Da; putative annotation: N/A; putative formula: C8H4N2O3S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332804", "EXTRACTSCAN": "11265", "SCANS": "11265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-8931000000-1df53c8c19c4c7be4507"}, "peaks": [[55.018002, 32.0], [57.0336, 37.0], [59.012798, 530.0], [61.987301, 28.0], [71.0093, 12.0], [71.012802, 709.0], [72.9916, 15.0], [73.028397, 248.0], [83.012802, 94.0], [85.028503, 262.0], [86.801102, 12.0], [87.007698, 41.0], [89.023399, 398.0], [89.122398, 11.0], [90.7313, 12.0], [95.012901, 33.0], [97.028198, 16.0], [99.007698, 109.0], [100.9328, 25.0], [101.023399, 999.0], [113.023399, 522.0], [114.0541, 14.0], [115.919998, 76.0], [116.927498, 37.0], [119.033997, 196.0], [125.023499, 44.0], [128.035004, 26.0], [129.018799, 17.0], [131.033997, 50.0], [143.033997, 72.0], [149.044403, 14.0], [159.029007, 85.0], [161.0448, 354.0], [179.055695, 36.0], [180.065598, 39.0], [207.087006, 827.0], [207.110199, 24.0], [223.077698, 19.0], [264.995392, 12.0], [267.098297, 17.0], [342.496307, 13.0], [369.038788, 20.0], [369.091614, 24.0], [369.139801, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 416.18 Da; putative annotation: N/A; putative formula: C21H29N4OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332805", "EXTRACTSCAN": "11266", "SCANS": "11266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-6982000000-a95f04d808480893bdee"}, "peaks": [[53.262901, 86.0], [59.012901, 197.0], [60.149399, 78.0], [69.644997, 78.0], [71.013, 335.0], [77.101402, 84.0], [85.028503, 104.0], [87.007599, 112.0], [89.023697, 327.0], [97.2276, 79.0], [101.023499, 390.0], [113.023499, 238.0], [119.034103, 227.0], [128.034607, 326.0], [131.034103, 100.0], [143.034302, 109.0], [146.974503, 87.0], [161.044907, 442.0], [221.065903, 198.0], [225.087708, 999.0], [245.066696, 267.0], [246.726501, 95.0], [263.076599, 177.0], [306.184113, 89.0], [306.216888, 127.0], [323.099091, 152.0], [357.033295, 101.0], [398.009888, 91.0], [433.1362, 123.0], [570.575195, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 61.9547 Da; putative annotation: N/A; putative formula: H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D92_NEG:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332806", "EXTRACTSCAN": "11267", "SCANS": "11267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5920000000-9f366314913378d047f7"}, "peaks": [[51.142502, 18.0], [52.540001, 16.0], [54.217899, 16.0], [61.738899, 15.0], [65.476601, 15.0], [68.046097, 15.0], [79.956802, 125.0], [80.9645, 27.0], [81.952599, 386.0], [81.960701, 38.0], [82.960403, 170.0], [82.968697, 25.0], [90.857101, 16.0], [92.049797, 23.0], [99.0877, 16.0], [124.437698, 18.0], [132.044693, 203.0], [133.060196, 18.0], [133.065201, 81.0], [134.068405, 999.0], [148.778198, 17.0], [148.800903, 27.0], [173.470993, 32.0], [184.805893, 18.0], [198.993896, 21.0], [213.996796, 207.0], [214.006302, 39.0], [214.025208, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methioninesulfoxide (delta mass: 165.0513 Da; putative annotation: N/A; putative formula: C3H3N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:5607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332807", "EXTRACTSCAN": "11268", "SCANS": "11268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9600000000-dca864043e3a5add5a2c"}, "peaks": [[60.974602, 174.0], [60.9748, 280.0], [60.975101, 309.0], [60.9753, 210.0], [60.975498, 108.0], [63.961399, 91.0], [63.961601, 285.0], [63.9618, 523.0], [63.962101, 738.0], [63.962299, 632.0], [63.962601, 376.0], [63.962799, 137.0], [72.008499, 128.0], [72.008797, 192.0], [72.009102, 179.0], [72.009399, 107.0], [76.969597, 187.0], [76.969902, 320.0], [76.9702, 403.0], [76.970497, 303.0], [76.970802, 173.0], [79.956398, 184.0], [79.956802, 416.0], [79.9571, 664.0], [79.957397, 707.0], [79.957802, 468.0], [79.958099, 231.0], [80.9646, 169.0], [80.964996, 270.0], [80.965302, 280.0], [80.965698, 179.0], [100.039398, 173.0], [100.039803, 338.0], [100.040298, 500.0], [100.040802, 463.0], [100.041298, 285.0], [100.041702, 121.0], [114.055298, 115.0], [114.055901, 170.0], [114.056503, 151.0], [114.057098, 90.0], [135.0448, 110.0], [135.045593, 117.0], [164.035706, 111.0], [164.036697, 372.0], [164.037704, 698.0], [164.038696, 999.0], [164.039703, 871.0], [164.040695, 526.0], [164.041702, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 360.0044 Da; putative annotation: N/A; putative formula: C8H15N2O8P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332808", "EXTRACTSCAN": "11269", "SCANS": "11269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6911000000-b26863877728d2cddadc"}, "peaks": [[59.013901, 319.0], [71.013802, 516.0], [71.113098, 55.0], [71.586601, 53.0], [73.029503, 196.0], [83.013603, 129.0], [85.029602, 71.0], [89.024399, 263.0], [97.029297, 161.0], [101.024597, 414.0], [113.024498, 168.0], [115.0392, 52.0], [119.035004, 107.0], [143.034805, 116.0], [157.637497, 60.0], [161.031693, 103.0], [161.045502, 999.0], [179.050797, 364.0], [221.0457, 221.0], [263.040497, 96.0], [383.065796, 514.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 324.1212 Da; putative annotation: N/A; putative formula: C19H21N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B5:scan:3267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332809", "EXTRACTSCAN": "11270", "SCANS": "11270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-6907600000-1418a29122f2e7ca9021"}, "peaks": [[54.132599, 27.0], [59.012402, 339.0], [69.032997, 12.0], [71.012299, 205.0], [73.028, 93.0], [81.033096, 22.0], [85.028, 70.0], [89.023003, 163.0], [97.028, 29.0], [101.022903, 203.0], [103.038597, 206.0], [119.033798, 107.0], [125.023102, 251.0], [127.038696, 22.0], [133.064606, 85.0], [143.033707, 22.0], [145.0495, 47.0], [163.060196, 334.0], [247.083099, 58.0], [289.093689, 22.0], [307.103699, 999.0], [308.107697, 65.0], [441.177094, 299.0], [442.179993, 42.0], [487.110107, 11.0], [487.182495, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID (delta mass: 426.1883 Da; putative annotation: N/A; putative formula: C21H30O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_66159_neg:scan:1804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332810", "EXTRACTSCAN": "11271", "SCANS": "11271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h91-4901000000-dade263798559e087fbc"}, "peaks": [[53.841801, 79.0], [57.699299, 86.0], [59.013, 515.0], [61.467999, 77.0], [71.013397, 227.0], [74.802597, 87.0], [78.327202, 155.0], [78.332603, 294.0], [84.980301, 80.0], [85.0289, 122.0], [88.490898, 89.0], [89.023697, 101.0], [94.639801, 87.0], [95.014, 98.0], [101.0242, 99.0], [107.013603, 111.0], [117.086197, 90.0], [121.029602, 865.0], [123.008598, 280.0], [127.363403, 87.0], [136.989105, 116.0], [137.0242, 274.0], [138.032394, 131.0], [144.2211, 100.0], [153.055603, 772.0], [155.035904, 94.0], [182.0215, 204.0], [183.030304, 148.0], [193.475098, 89.0], [197.045593, 999.0], [239.054596, 110.0], [313.305908, 329.0], [313.347809, 365.0], [527.818726, 106.0], [623.22699, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-6-methylheptyl 2-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332811", "EXTRACTSCAN": "11272", "SCANS": "11272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-9700100000-9ba437f2889062f8614f"}, "peaks": [[52.743198, 24.0], [53.427101, 24.0], [55.018101, 59.0], [57.0336, 41.0], [57.117802, 27.0], [57.806702, 25.0], [58.506599, 25.0], [59.013, 365.0], [70.732101, 25.0], [71.0131, 603.0], [73.028702, 276.0], [74.080299, 27.0], [75.242599, 25.0], [82.613503, 30.0], [83.013298, 91.0], [85.0289, 370.0], [86.138397, 26.0], [87.008102, 34.0], [89.023903, 284.0], [93.474701, 27.0], [95.013496, 55.0], [97.029198, 60.0], [97.361099, 33.0], [99.0084, 91.0], [101.024101, 999.0], [101.060402, 72.0], [102.027298, 39.0], [113.0243, 377.0], [119.034798, 95.0], [120.254799, 31.0], [125.024597, 33.0], [131.034698, 39.0], [143.034607, 44.0], [150.014603, 39.0], [159.029907, 69.0], [161.045395, 298.0], [169.014099, 43.0], [188.049301, 29.0], [239.448807, 34.0], [277.8685, 34.0], [283.162994, 35.0], [315.181213, 200.0], [352.899506, 30.0], [375.421997, 34.0], [423.337585, 37.0], [465.436005, 40.0], [477.234314, 274.0], [478.235901, 93.0], [508.076599, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 234.076 Da; putative annotation: N/A; putative formula: C10H10N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:2367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332812", "EXTRACTSCAN": "11273", "SCANS": "11273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00o0-0903100000-425bba17b1992b86338a"}, "peaks": [[50.572201, 15.0], [50.940701, 15.0], [52.009602, 14.0], [59.013199, 38.0], [65.002998, 15.0], [69.033997, 29.0], [71.013, 30.0], [75.7659, 18.0], [83.013702, 32.0], [85.029297, 18.0], [88.636703, 19.0], [91.873398, 18.0], [97.029198, 26.0], [100.448196, 18.0], [107.013702, 41.0], [111.199203, 20.0], [116.928703, 29.0], [123.009003, 84.0], [124.016602, 196.0], [125.024399, 761.0], [133.029404, 59.0], [135.045105, 76.0], [145.029495, 42.0], [149.995804, 409.0], [151.003494, 132.0], [161.024002, 155.0], [167.992004, 39.0], [168.0065, 764.0], [169.014893, 116.0], [188.352997, 22.0], [211.026093, 19.0], [259.024597, 263.0], [310.343414, 20.0], [313.055511, 70.0], [331.0672, 999.0], [493.100891, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 283.106 Da; putative annotation: N/A; putative formula: C13H17NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D2:scan:703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332813", "EXTRACTSCAN": "11274", "SCANS": "11274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-7950000000-d9acc02b4ef22b8948c5"}, "peaks": [[50.3018, 30.0], [51.521801, 24.0], [59.013199, 127.0], [63.794701, 29.0], [64.0047, 37.0], [66.879997, 27.0], [71.013298, 325.0], [73.029099, 132.0], [83.013397, 59.0], [84.011101, 247.0], [85.029198, 195.0], [87.008301, 43.0], [89.024101, 110.0], [97.029404, 34.0], [99.008598, 83.0], [101.0243, 480.0], [113.024399, 242.0], [131.035095, 378.0], [138.367599, 28.0], [143.035095, 68.0], [150.955307, 27.0], [159.030396, 80.0], [161.046005, 489.0], [269.10321, 999.0], [285.054413, 32.0], [401.145203, 116.0], [420.577209, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 154.0968 Da; putative annotation: N/A; putative formula: C5H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:6431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332814", "EXTRACTSCAN": "11275", "SCANS": "11275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-4900000000-7ba53974c8d1c64e7480"}, "peaks": [[57.0331, 172.0], [59.009102, 22.0], [59.012299, 349.0], [71.012299, 142.0], [72.9916, 146.0], [73.027802, 50.0], [75.007103, 45.0], [78.957397, 269.0], [85.027901, 282.0], [87.007004, 24.0], [89.022903, 110.0], [95.012199, 106.0], [96.967796, 111.0], [99.007103, 78.0], [100.906403, 18.0], [101.000298, 42.0], [101.022697, 103.0], [103.001801, 135.0], [107.048103, 36.0], [112.983597, 49.0], [113.022697, 824.0], [115.001602, 19.0], [117.017601, 23.0], [123.079597, 33.0], [124.005898, 21.0], [129.017502, 44.0], [131.033401, 91.0], [133.012497, 37.0], [135.029099, 32.0], [141.014694, 95.0], [141.090195, 371.0], [141.102798, 21.0], [143.043304, 28.0], [157.0121, 31.0], [163.022293, 20.0], [170.0439, 23.0], [171.100998, 207.0], [175.022995, 168.0], [182.986603, 42.0], [183.002808, 30.0], [183.025299, 26.0], [185.079895, 309.0], [187.0047, 140.0], [189.0, 173.0], [193.033493, 999.0], [194.986603, 16.0], [210.999893, 42.0], [221.550598, 19.0], [347.03479, 89.0], [347.132904, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 386.1345 Da; putative annotation: N/A; putative formula: C18H22N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096887_n:scan:1008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332815", "EXTRACTSCAN": "11276", "SCANS": "11276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mdr-6930000000-cd8f05e8511fbd6248a7"}, "peaks": [[57.033001, 12.0], [58.004501, 13.0], [59.012402, 882.0], [67.053802, 14.0], [71.012398, 288.0], [72.9916, 42.0], [73.028, 369.0], [73.032097, 19.0], [83.012497, 14.0], [85.028, 131.0], [87.007301, 446.0], [87.043503, 47.0], [89.022903, 441.0], [89.028603, 13.0], [99.007599, 11.0], [99.043602, 56.0], [101.023003, 826.0], [103.038696, 387.0], [111.043404, 14.0], [113.022903, 31.0], [115.038696, 159.0], [119.0336, 161.0], [121.028297, 18.0], [124.0522, 17.0], [125.0233, 47.0], [127.038597, 39.0], [131.033798, 197.0], [133.100906, 20.0], [135.116592, 97.0], [143.033798, 322.0], [145.049606, 122.0], [161.0961, 60.0], [163.060104, 699.0], [179.106796, 702.0], [181.050003, 10.0], [203.071396, 13.0], [205.071106, 474.0], [223.097198, 999.0], [265.093414, 17.0], [351.087402, 12.0], [366.113098, 15.0], [369.099487, 11.0], [381.133392, 52.0], [384.120911, 12.0], [399.144897, 31.0], [401.162109, 16.0], [426.249603, 11.0], [549.219421, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 324.1062 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097031_n:scan:139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332816", "EXTRACTSCAN": "11277", "SCANS": "11277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9500000000-954e5138b88c82910c19"}, "peaks": [[52.095001, 65.0], [56.462399, 60.0], [57.466599, 62.0], [59.012402, 218.0], [61.9869, 155.0], [62.871101, 71.0], [71.012299, 211.0], [73.028, 379.0], [74.155899, 85.0], [75.007401, 999.0], [76.768501, 76.0], [85.028198, 128.0], [87.153801, 79.0], [89.023102, 433.0], [94.979401, 146.0], [96.958801, 875.0], [99.007401, 100.0], [101.0233, 544.0], [113.022903, 163.0], [119.034103, 81.0], [129.018097, 229.0], [131.033905, 131.0], [145.013397, 181.0], [149.268097, 89.0], [159.029404, 134.0], [161.044601, 194.0], [177.039703, 621.0], [197.136505, 86.0], [209.696594, 80.0], [371.258087, 88.0], [412.768005, 87.0], [519.15863, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-3-(4-Hydroxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 33.0655 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_38:scan:2030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332817", "EXTRACTSCAN": "11278", "SCANS": "11278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0090000000-3ddc04fb6b7f0f163c5b"}, "peaks": [[207.055298, 712.0], [208.0625, 999.0], [236.065903, 236.0], [236.073196, 603.0], [238.540207, 292.0], [251.093002, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 268.0903 Da; putative annotation: N/A; putative formula: C8H16N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD5-0803-NEG:scan:2112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332818", "EXTRACTSCAN": "11279", "SCANS": "11279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-48d1d3d96fb1b5d0f5bb"}, "peaks": [[78.960899, 46.0], [96.972504, 51.0], [138.978607, 17.0], [138.985596, 17.0], [211.003906, 371.0], [228.295898, 21.0], [229.016495, 999.0], [453.087494, 70.0], [497.126892, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 18.9946 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:3079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332819", "EXTRACTSCAN": "11280", "SCANS": "11280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1190000000-2862bab9f67a6cc1794c"}, "peaks": [[49.979599, 12.0], [65.474899, 12.0], [69.034698, 40.0], [71.0504, 92.0], [92.937599, 12.0], [94.925301, 13.0], [104.463097, 11.0], [116.169701, 11.0], [121.0298, 35.0], [134.037506, 16.0], [140.465805, 12.0], [152.574295, 12.0], [175.498001, 11.0], [177.092606, 36.0], [184.878098, 18.0], [202.078705, 999.0], [202.886505, 18.0], [203.082596, 125.0], [218.400497, 13.0], [220.854202, 14.0], [220.976395, 16.0], [221.082901, 125.0], [221.118393, 34.0], [221.130203, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 201.043 Da; putative annotation: N/A; putative formula: C4H7N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:3807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332820", "EXTRACTSCAN": "11281", "SCANS": "11281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9711000000-fa345fcd15c5512dad0b"}, "peaks": [[57.032799, 32.0], [59.012402, 255.0], [63.960999, 85.0], [71.012398, 88.0], [72.9916, 23.0], [74.023201, 64.0], [75.007202, 108.0], [78.957397, 31.0], [78.984398, 885.0], [85.022301, 19.0], [85.027901, 362.0], [87.007004, 54.0], [89.022499, 30.0], [95.012299, 127.0], [96.967697, 21.0], [99.007004, 170.0], [103.0019, 71.0], [112.038696, 31.0], [113.022697, 999.0], [113.912003, 15.0], [115.001701, 44.0], [117.017403, 71.0], [120.043701, 42.0], [124.006699, 17.0], [126.638603, 14.0], [128.033401, 15.0], [129.017197, 57.0], [130.085403, 20.0], [157.011795, 18.0], [168.007996, 46.0], [175.022903, 272.0], [187.107101, 15.0], [187.385803, 15.0], [188.091705, 68.0], [189.024902, 26.0], [189.093994, 58.0], [200.036896, 189.0], [211.107101, 23.0], [211.999298, 24.0], [217.001099, 15.0], [218.003998, 19.0], [222.257095, 26.0], [226.206406, 15.0], [243.878098, 25.0], [261.844391, 21.0], [261.888, 22.0], [267.070099, 15.0], [279.855011, 98.0], [376.067596, 472.0], [376.153015, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Val-Leu (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_E2:scan:1072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332821", "EXTRACTSCAN": "11282", "SCANS": "11282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0953000000-cbc080494c7d0c75912e"}, "peaks": [[51.1884, 21.0], [55.376801, 22.0], [59.013599, 20.0], [73.040703, 37.0], [87.220596, 19.0], [96.675201, 22.0], [98.024399, 27.0], [102.871803, 17.0], [115.087303, 35.0], [116.0718, 20.0], [125.071701, 22.0], [127.087997, 21.0], [129.102707, 22.0], [130.087204, 999.0], [142.066101, 164.0], [143.118805, 263.0], [155.082306, 200.0], [157.134399, 31.0], [166.934692, 23.0], [185.165604, 24.0], [186.055298, 26.0], [201.123703, 27.0], [204.066299, 22.0], [242.186798, 221.0], [286.17691, 882.0], [300.155609, 38.0], [300.670685, 21.0], [330.165497, 114.0], [330.201904, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 250.1519 Da; putative annotation: N/A; putative formula: C7H14N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3063:scan:807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332822", "EXTRACTSCAN": "11283", "SCANS": "11283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-0292611000-e9d265026d83a7672286"}, "peaks": [[165.093903, 204.0], [195.067902, 356.0], [209.082397, 999.0], [263.129395, 116.0], [277.147308, 580.0], [309.00061, 228.0], [379.986115, 70.0], [389.990295, 124.0], [445.231689, 930.0], [459.235291, 225.0], [459.814301, 52.0], [548.974182, 195.0], [695.353088, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 74.9083 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_G:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332823", "EXTRACTSCAN": "11284", "SCANS": "11284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2900000000-025a69d6b42adfd3d317"}, "peaks": [[57.0336, 27.0], [58.995201, 16.0], [59.013, 57.0], [71.013, 21.0], [73.028801, 18.0], [75.008003, 17.0], [79.956703, 31.0], [85.028999, 136.0], [87.008301, 244.0], [89.024101, 25.0], [92.927597, 183.0], [94.029602, 14.0], [96.959801, 64.0], [100.0401, 20.0], [101.0242, 76.0], [108.901901, 121.0], [111.008698, 999.0], [112.011902, 87.0], [113.023903, 19.0], [117.019302, 31.0], [119.034897, 44.0], [120.954903, 16.0], [122.952103, 47.0], [124.007202, 109.0], [129.019302, 69.0], [131.035004, 17.0], [132.886398, 20.0], [138.921204, 20.0], [139.0401, 15.0], [140.917999, 21.0], [145.014099, 45.0], [148.949493, 29.0], [150.947006, 116.0], [152.944794, 16.0], [160.932404, 47.0], [162.929504, 15.0], [165.056107, 14.0], [173.009094, 60.0], [178.942795, 60.0], [180.939697, 15.0], [187.108795, 18.0], [191.019699, 848.0], [192.022995, 98.0], [192.8741, 14.0], [193.037994, 21.0], [201.993805, 19.0], [215.139603, 15.0], [230.116302, 20.0], [265.092987, 19.0], [266.07019, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 494.2895 Da; putative annotation: N/A; putative formula: C28H38N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332824", "EXTRACTSCAN": "11285", "SCANS": "11285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-6912000000-59a101177d6ccc42530b"}, "peaks": [[51.1595, 84.0], [51.224201, 78.0], [59.012901, 484.0], [60.056099, 83.0], [71.012901, 411.0], [72.677399, 93.0], [73.028603, 232.0], [89.023399, 475.0], [90.197098, 88.0], [94.109901, 83.0], [96.381104, 90.0], [97.028702, 108.0], [101.023598, 999.0], [103.0392, 99.0], [113.023499, 343.0], [119.033997, 223.0], [131.034302, 114.0], [143.034302, 252.0], [145.0224, 104.0], [161.044998, 380.0], [163.060501, 213.0], [165.186493, 115.0], [175.895996, 89.0], [192.816605, 104.0], [247.082504, 198.0], [259.668915, 101.0], [260.472809, 94.0], [261.635712, 104.0], [289.34201, 99.0], [303.502411, 397.0], [345.228607, 225.0], [366.694702, 107.0], [451.674896, 98.0], [481.286194, 106.0], [627.338013, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 226.1371 Da; putative annotation: N/A; putative formula: C9H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_C11:scan:686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332825", "EXTRACTSCAN": "11286", "SCANS": "11286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8900000000-4a0e5a5f47b5adcf265f"}, "peaks": [[51.663601, 86.0], [57.013599, 73.0], [59.013199, 999.0], [71.013199, 216.0], [73.888901, 105.0], [89.024002, 362.0], [101.0242, 254.0], [113.024498, 184.0], [119.035698, 134.0], [149.262207, 83.0], [152.916397, 82.0], [153.091904, 204.0], [161.045898, 223.0], [166.156799, 85.0], [168.043503, 263.0], [183.066803, 252.0], [194.069504, 92.0], [209.385803, 87.0], [215.161301, 99.0], [371.39679, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 120.0575 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:4768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332826", "EXTRACTSCAN": "11287", "SCANS": "11287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j73-1900000000-0dab071b70b92ccc942e"}, "peaks": [[87.008003, 90.0], [89.023598, 604.0], [95.013496, 71.0], [101.023499, 999.0], [101.031502, 38.0], [113.023399, 943.0], [115.0392, 66.0], [119.033897, 397.0], [119.049301, 295.0], [125.0233, 100.0], [131.034103, 231.0], [137.023407, 291.0], [143.033905, 789.0], [148.753494, 61.0], [149.044601, 68.0], [152.647995, 32.0], [161.044403, 402.0], [173.545898, 140.0], [178.982193, 35.0], [179.038696, 55.0], [179.054901, 867.0], [185.253403, 30.0], [188.427795, 31.0], [209.044495, 71.0], [246.550598, 38.0], [255.087494, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 66.0314 Da; putative annotation: N/A; putative formula: C2H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332827", "EXTRACTSCAN": "11288", "SCANS": "11288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-5910000000-9385bde703a52308c00f"}, "peaks": [[51.891602, 56.0], [53.249699, 52.0], [54.3694, 51.0], [57.240101, 70.0], [58.384701, 60.0], [58.841, 63.0], [58.908001, 56.0], [58.995602, 74.0], [59.013302, 58.0], [60.3638, 62.0], [71.013397, 123.0], [72.992699, 269.0], [73.029099, 144.0], [74.9907, 57.0], [75.008202, 597.0], [75.077103, 63.0], [75.096397, 59.0], [81.034401, 209.0], [85.029198, 153.0], [87.008499, 84.0], [93.216904, 61.0], [93.612297, 68.0], [94.018501, 62.0], [99.008698, 285.0], [101.0242, 78.0], [105.967499, 58.0], [109.029701, 163.0], [111.008904, 80.0], [113.024902, 85.0], [114.0364, 64.0], [125.0243, 999.0], [126.027901, 79.0], [127.003799, 84.0], [127.040001, 518.0], [129.019394, 228.0], [132.909698, 67.0], [139.754807, 68.0], [143.035294, 188.0], [156.095001, 68.0], [161.045898, 262.0], [171.029694, 975.0], [174.915405, 73.0], [178.825607, 76.0], [199.836395, 88.0], [205.034897, 556.0], [237.062607, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 79.0019 Da; putative annotation: N/A; putative formula: C4HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:1912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332828", "EXTRACTSCAN": "11289", "SCANS": "11289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-1910000000-c0e5d3dc1ab4510d9ee0"}, "peaks": [[59.012402, 26.0], [68.994499, 18.0], [72.007698, 25.0], [74.023201, 40.0], [78.917397, 28.0], [78.957497, 25.0], [79.955803, 29.0], [80.963799, 39.0], [89.022903, 26.0], [93.033096, 25.0], [96.958397, 79.0], [96.967796, 59.0], [98.023499, 33.0], [99.984703, 185.0], [101.023201, 20.0], [103.918701, 21.0], [107.048698, 17.0], [109.027702, 16.0], [112.038597, 57.0], [112.984001, 56.0], [119.048798, 20.0], [123.043999, 36.0], [124.005997, 37.0], [128.033493, 159.0], [128.946503, 27.0], [135.029404, 61.0], [136.033905, 67.0], [140.033905, 47.0], [143.970001, 21.0], [145.990204, 40.0], [151.0383, 870.0], [154.972, 52.0], [157.011505, 15.0], [163.038101, 79.0], [163.960403, 34.0], [167.019394, 31.0], [169.048798, 422.0], [170.044296, 62.0], [173.054993, 16.0], [174.058807, 26.0], [180.064896, 999.0], [181.069199, 33.0], [187.960495, 28.0], [188.984894, 64.0], [202.0466, 219.0], [204.980103, 112.0], [205.969406, 51.0], [247.8564, 35.0], [248.021805, 21.0], [248.053101, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 35.9784 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_7NEG:scan:517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332829", "EXTRACTSCAN": "11290", "SCANS": "11290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-3922060000-982f5e8907abfe86763c"}, "peaks": [[71.014198, 90.0], [73.029701, 107.0], [73.771004, 19.0], [78.686501, 17.0], [83.014099, 42.0], [87.009003, 29.0], [89.024902, 190.0], [92.928497, 42.0], [93.448502, 17.0], [97.030098, 125.0], [101.025002, 363.0], [113.025002, 147.0], [115.040703, 29.0], [119.035301, 81.0], [125.025101, 33.0], [131.035904, 25.0], [134.447205, 16.0], [139.410797, 16.0], [139.877701, 17.0], [143.035599, 99.0], [145.593903, 18.0], [160.843201, 68.0], [161.0466, 478.0], [162.839996, 43.0], [173.475601, 38.0], [179.057297, 276.0], [211.125504, 18.0], [216.273895, 17.0], [221.068298, 291.0], [227.186096, 20.0], [263.079498, 49.0], [281.088715, 29.0], [323.099915, 22.0], [341.111511, 139.0], [377.088287, 29.0], [383.122498, 315.0], [402.827789, 19.0], [425.132812, 83.0], [443.142914, 23.0], [503.165009, 300.0], [539.142395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid (delta mass: 27.994 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332830", "EXTRACTSCAN": "11291", "SCANS": "11291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0339000000-09426a97cef119136ddc"}, "peaks": [[59.012199, 14.0], [68.138199, 21.0], [68.141403, 15.0], [83.012199, 11.0], [83.048798, 12.0], [99.079903, 14.0], [112.050903, 53.0], [115.075203, 11.0], [116.927299, 15.0], [125.095802, 41.0], [127.111801, 16.0], [129.090607, 11.0], [139.110901, 62.0], [157.121307, 11.0], [171.101898, 296.0], [183.137695, 10.0], [193.121597, 12.0], [199.133606, 19.0], [201.112595, 18.0], [209.118607, 14.0], [211.132294, 211.0], [229.143295, 122.0], [293.21109, 71.0], [311.219513, 217.0], [325.203094, 12.0], [329.2341, 999.0], [357.156006, 29.0], [357.226501, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 138.0105 Da; putative annotation: N/A; putative formula: C7H3FO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_37RM_BESC-351-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run911:scan:2442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332831", "EXTRACTSCAN": "11292", "SCANS": "11292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-2920120000-26c036463ae2cc4d7973"}, "peaks": [[65.039299, 11.0], [71.013397, 43.0], [81.034302, 48.0], [83.049896, 527.0], [85.029297, 11.0], [93.034302, 88.0], [101.024399, 26.0], [107.050102, 12.0], [109.029404, 465.0], [111.045097, 418.0], [113.024399, 37.0], [121.029503, 78.0], [123.045197, 757.0], [125.024498, 112.0], [127.039597, 12.0], [137.024399, 525.0], [139.039597, 11.0], [143.035507, 11.0], [151.040497, 22.0], [155.035004, 565.0], [161.045898, 66.0], [164.011703, 34.0], [165.019806, 19.0], [173.045807, 36.0], [179.035004, 25.0], [187.039902, 17.0], [188.046799, 13.0], [203.071899, 44.0], [205.050705, 23.0], [205.087708, 10.0], [213.055298, 92.0], [231.066406, 24.0], [245.081696, 57.0], [271.060913, 90.0], [273.076691, 21.0], [285.098602, 79.0], [289.071899, 603.0], [299.077515, 39.0], [317.088409, 33.0], [405.119507, 123.0], [407.077515, 33.0], [409.095215, 12.0], [423.129791, 214.0], [425.087891, 25.0], [435.107208, 42.0], [449.111298, 42.0], [477.104004, 22.0], [517.170288, 66.0], [543.130188, 12.0], [561.158813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 152.9661 Da; putative annotation: N/A; putative formula: C2H6NOP3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332832", "EXTRACTSCAN": "11293", "SCANS": "11293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1191130000-a4a9fb4dd4e82ec3d7f8"}, "peaks": [[59.012501, 39.0], [61.9869, 65.0], [64.127197, 10.0], [64.130501, 18.0], [71.012299, 15.0], [92.174301, 10.0], [117.032997, 53.0], [119.945396, 11.0], [129.974792, 17.0], [173.023499, 36.0], [175.002808, 62.0], [269.046295, 21.0], [281.044708, 14.0], [282.053101, 14.0], [283.061096, 61.0], [293.045807, 999.0], [294.049286, 181.0], [311.055908, 117.0], [312.059387, 20.0], [314.042511, 12.0], [323.057098, 21.0], [333.037811, 32.0], [341.066406, 16.0], [395.009888, 21.0], [413.087891, 180.0], [414.094208, 33.0], [457.114899, 10.0], [577.156982, 361.0], [578.158875, 106.0], [661.11731, 12.0], [662.132202, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 318.1216 Da; putative annotation: N/A; putative formula: C16H18N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8505:scan:239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332833", "EXTRACTSCAN": "11294", "SCANS": "11294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-2985448400-460d5ebf6e15ed7afb53"}, "peaks": [[85.0271, 101.0], [89.029099, 72.0], [99.045601, 269.0], [101.026802, 53.0], [113.0261, 334.0], [119.030998, 131.0], [131.0392, 56.0], [141.055405, 73.0], [142.0298, 89.0], [143.032303, 65.0], [155.025299, 49.0], [161.047897, 258.0], [168.497604, 29.0], [179.058594, 482.0], [203.074707, 107.0], [221.068405, 833.0], [232.858002, 87.0], [248.059097, 47.0], [249.058594, 93.0], [263.076996, 301.0], [272.982086, 48.0], [287.084595, 61.0], [305.080109, 78.0], [323.09491, 257.0], [323.119293, 323.0], [324.094513, 49.0], [341.106812, 264.0], [342.244293, 69.0], [423.149994, 158.0], [485.1539, 730.0], [503.170197, 331.0], [507.303711, 56.0], [543.798584, 53.0], [585.194214, 412.0], [647.198181, 999.0], [647.307129, 78.0], [648.183716, 112.0], [651.978088, 41.0], [665.214478, 246.0], [668.123291, 51.0], [688.870605, 51.0], [699.828674, 30.0], [747.252991, 751.0], [748.258606, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3.beta.,5.beta.,9.Xi.)-3-((.beta.-D-Glucopyranosyl-(1->4)-.beta.-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl)oxy)-14-hydroxy-19-oxocard-20(22)-enolide (delta mass: 46.0344 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.436000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G8_RG8_01_8394:scan:330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332834", "EXTRACTSCAN": "11295", "SCANS": "11295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1500022090-35ef697f29c11a8ef8f4"}, "peaks": [[71.014603, 18.0], [83.015198, 14.0], [83.048798, 11.0], [85.029701, 33.0], [89.023804, 35.0], [95.013199, 16.0], [97.028198, 12.0], [99.007896, 29.0], [101.024002, 143.0], [111.043602, 22.0], [113.023903, 122.0], [115.042297, 11.0], [119.034203, 48.0], [125.023697, 16.0], [143.035599, 45.0], [149.043793, 11.0], [159.028397, 45.0], [161.044907, 167.0], [179.056107, 80.0], [263.075714, 13.0], [359.223114, 16.0], [387.218994, 40.0], [531.297607, 265.0], [532.303772, 25.0], [675.34198, 40.0], [676.34198, 12.0], [693.351624, 323.0], [694.352173, 41.0], [855.403015, 999.0], [856.409302, 241.0], [857.411804, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 96.0572 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:8428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332835", "EXTRACTSCAN": "11296", "SCANS": "11296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-5920000000-dbb9ab12f4dc7c395128"}, "peaks": [[50.702801, 51.0], [51.833099, 48.0], [52.9412, 49.0], [53.992901, 55.0], [61.667999, 64.0], [73.028801, 130.0], [77.642097, 58.0], [81.033897, 84.0], [83.049698, 137.0], [87.352203, 65.0], [87.564903, 70.0], [89.8246, 67.0], [93.034103, 999.0], [94.037399, 116.0], [96.021004, 76.0], [99.0084, 78.0], [111.044998, 776.0], [112.048203, 69.0], [113.060799, 179.0], [136.043503, 65.0], [137.0242, 659.0], [141.110001, 63.0], [152.980392, 91.0], [155.034698, 434.0], [157.942596, 194.0], [173.045303, 462.0], [180.975403, 184.0], [196.969894, 131.0], [224.965393, 164.0], [227.071594, 228.0], [231.571594, 66.0], [240.591293, 66.0], [242.9758, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salidroside (delta mass: 70.0079 Da; putative annotation: N/A; putative formula: C2H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:3657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332836", "EXTRACTSCAN": "11297", "SCANS": "11297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8910000000-c876f233df0c7bd55bf5"}, "peaks": [[44.9967, 160.0], [57.032001, 42.0], [59.0135, 403.0], [61.986599, 160.0], [69.035301, 42.0], [71.009804, 201.0], [72.014, 42.0], [73.026497, 80.0], [85.027802, 122.0], [85.998596, 42.0], [87.0037, 239.0], [89.022202, 999.0], [94.998802, 42.0], [97.027199, 160.0], [99.007103, 42.0], [101.021103, 384.0], [111.0056, 80.0], [113.021004, 452.0], [119.034897, 368.0], [125.022301, 80.0], [128.030594, 42.0], [128.885895, 42.0], [129.018402, 160.0], [129.203598, 42.0], [129.350601, 80.0], [129.540894, 80.0], [129.6465, 42.0], [130.780304, 42.0], [131.035995, 160.0], [131.174393, 42.0], [131.372406, 42.0], [131.490005, 42.0], [132.458694, 42.0], [132.610794, 42.0], [141.013, 80.0], [143.037903, 80.0], [149.042999, 42.0], [161.041702, 273.0], [162.047302, 80.0], [171.033096, 42.0], [179.055801, 122.0], [207.066605, 80.0], [221.065399, 80.0], [242.988998, 42.0], [248.082504, 80.0], [249.088501, 122.0], [279.090698, 80.0], [309.101288, 80.0], [368.968811, 42.0], [369.122711, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 338.116 Da; putative annotation: N/A; putative formula: C12H24N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332837", "EXTRACTSCAN": "11298", "SCANS": "11298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0917000000-8bd34b648e9479653af1"}, "peaks": [[51.789398, 54.0], [77.0961, 80.0], [86.8647, 64.0], [121.028702, 122.0], [128.034302, 79.0], [160.859207, 83.0], [163.535202, 82.0], [165.054794, 999.0], [179.070694, 526.0], [201.052795, 285.0], [205.994904, 68.0], [345.134796, 752.0], [367.116913, 768.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 278.1308 Da; putative annotation: N/A; putative formula: C19H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E5:scan:937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332838", "EXTRACTSCAN": "11299", "SCANS": "11299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9730100000-881ff71154ea9bd35cb7"}, "peaks": [[50.694401, 375.0], [51.054699, 344.0], [53.172501, 378.0], [57.033798, 999.0], [59.013199, 906.0], [67.230301, 371.0], [71.013298, 495.0], [89.024101, 927.0], [101.024002, 592.0], [113.0243, 770.0], [119.035896, 493.0], [128.244598, 473.0], [131.2332, 494.0], [144.853607, 477.0], [151.219406, 465.0], [295.133301, 762.0], [296.133514, 843.0], [400.652405, 476.0], [416.121796, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 408.29 Da; putative annotation: N/A; putative formula: C23H41N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:4864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332839", "EXTRACTSCAN": "11300", "SCANS": "11300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0090000000-051c8d5bac92d658127f"}, "peaks": [[71.012604, 90.0], [78.957603, 22.0], [92.662598, 17.0], [207.139206, 16.0], [220.147903, 98.0], [221.155304, 566.0], [235.135193, 12.0], [236.106003, 999.0], [237.113907, 13.0], [293.176514, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 3-hydroxybenzoate (delta mass: 60.034 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_Mt1B1:scan:804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332840", "EXTRACTSCAN": "11301", "SCANS": "11301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-58fd5157ead67e77145f"}, "peaks": [[53.0228, 17.0], [57.036201, 26.0], [58.029999, 147.0], [59.0378, 36.0], [68.995598, 39.0], [81.021103, 16.0], [95.0271, 23.0], [96.009201, 51.0], [97.014198, 109.0], [98.023697, 40.0], [99.024597, 93.0], [107.064201, 24.0], [108.033302, 24.0], [108.065399, 73.0], [109.041496, 73.0], [113.071503, 62.0], [114.073601, 100.0], [123.019997, 26.0], [123.0252, 39.0], [124.018898, 117.0], [124.057198, 13.0], [124.075203, 26.0], [137.034103, 41.0], [139.0578, 138.0], [140.022797, 90.0], [149.071899, 107.0], [150.076004, 222.0], [151.049805, 861.0], [152.053299, 999.0], [153.071198, 72.0], [165.066498, 75.0], [166.069305, 128.0], [168.082306, 68.0], [168.093597, 30.0], [193.077393, 122.0], [211.057999, 34.0], [211.089493, 492.0], [211.104095, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotriose - 40.0 eV (delta mass: 129.0428 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D9_Hand_swab_pre_Tomato:scan:76", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332841", "EXTRACTSCAN": "11302", "SCANS": "11302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-603748b2ddf292e043df"}, "peaks": [[59.013302, 75.0], [71.013199, 87.0], [73.029297, 54.0], [83.013496, 16.0], [85.028999, 28.0], [87.008202, 10.0], [89.0242, 100.0], [95.013603, 19.0], [97.029297, 36.0], [101.024399, 121.0], [113.024597, 160.0], [119.034798, 36.0], [128.035797, 999.0], [143.035004, 30.0], [161.046204, 185.0], [179.055206, 97.0], [221.066406, 68.0], [341.111206, 17.0], [383.121002, 55.0], [425.132294, 30.0], [503.160797, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 642.1425 Da; putative annotation: N/A; putative formula: C40H22N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332842", "EXTRACTSCAN": "11303", "SCANS": "11303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fai-0905000000-7640c6a604bcb45452d7"}, "peaks": [[57.033901, 32.0], [65.002701, 23.0], [81.034103, 24.0], [83.013603, 105.0], [107.014099, 56.0], [121.029404, 11.0], [124.016602, 19.0], [125.024498, 568.0], [139.039902, 10.0], [149.024796, 15.0], [151.003799, 653.0], [167.034698, 14.0], [168.006699, 23.0], [169.014297, 230.0], [175.003693, 67.0], [193.014603, 25.0], [211.025101, 12.0], [271.023285, 20.0], [287.019012, 19.0], [311.167603, 10.0], [316.0224, 23.0], [331.067413, 999.0], [358.359314, 11.0], [479.087006, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 448.1576 Da; putative annotation: N/A; putative formula: C17H24N10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:3318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332843", "EXTRACTSCAN": "11304", "SCANS": "11304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-6910000000-555c67b4db558dccd849"}, "peaks": [[55.0182, 15.0], [58.005299, 61.0], [59.013199, 475.0], [61.987701, 11.0], [71.013397, 437.0], [72.992699, 116.0], [73.0289, 14.0], [83.013397, 37.0], [85.029198, 63.0], [87.008499, 48.0], [89.0242, 433.0], [93.034401, 22.0], [95.013802, 23.0], [101.024399, 617.0], [113.024399, 108.0], [119.034897, 999.0], [121.065697, 29.0], [131.035004, 24.0], [135.0448, 20.0], [136.052399, 11.0], [143.034897, 28.0], [149.045395, 74.0], [165.055695, 318.0], [179.056305, 27.0], [191.056305, 39.0], [195.065903, 111.0], [209.066696, 364.0], [241.263901, 12.0], [243.942398, 13.0], [327.108185, 121.0], [357.118591, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GALACTOSE 1-PHOSPHATE (delta mass: 132.0333 Da; putative annotation: N/A; putative formula: H4N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301347_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_1_Neg:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332844", "EXTRACTSCAN": "11305", "SCANS": "11305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-9328000000-efb6f905276b08164fc6"}, "peaks": [[59.012798, 25.0], [65.108498, 13.0], [71.012802, 28.0], [73.028503, 14.0], [77.114403, 15.0], [78.917999, 76.0], [78.957603, 18.0], [79.9561, 23.0], [80.915802, 100.0], [80.963898, 32.0], [84.673103, 14.0], [85.028397, 25.0], [87.008003, 30.0], [89.023201, 14.0], [96.959099, 759.0], [96.966202, 20.0], [97.761703, 16.0], [97.768204, 15.0], [98.954597, 15.0], [110.9683, 14.0], [110.9748, 186.0], [113.023697, 70.0], [126.903999, 113.0], [138.969604, 54.0], [143.033493, 16.0], [150.970306, 33.0], [163.075104, 17.0], [180.980606, 19.0], [208.121201, 13.0], [210.990997, 35.0], [224.950394, 26.0], [227.003296, 14.0], [241.002594, 261.0], [301.022888, 64.0], [303.136505, 18.0], [306.206299, 14.0], [311.726288, 15.0], [331.0336, 43.0], [390.65979, 50.0], [391.055115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 566.3281 Da; putative annotation: N/A; putative formula: C31H50O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332845", "EXTRACTSCAN": "11306", "SCANS": "11306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bb-9531024000-45767430453622f301c5"}, "peaks": [[58.102001, 132.0], [59.0131, 777.0], [71.013298, 312.0], [87.407402, 158.0], [89.023804, 380.0], [97.6007, 147.0], [101.0242, 480.0], [119.035301, 264.0], [165.561295, 153.0], [179.056305, 360.0], [201.4711, 162.0], [221.067093, 279.0], [293.044189, 192.0], [299.930511, 172.0], [323.517487, 215.0], [440.035309, 162.0], [550.963074, 190.0], [575.183594, 234.0], [699.380798, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 143.138 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:PPL_aH2O_NEG_3:scan:2895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332846", "EXTRACTSCAN": "11307", "SCANS": "11307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-2279000000-938dfc97703aba032cc4"}, "peaks": [[56.267899, 104.0], [59.012901, 159.0], [78.522003, 110.0], [79.956299, 142.0], [80.070099, 116.0], [80.963997, 138.0], [104.0737, 113.0], [115.773003, 124.0], [142.009201, 123.0], [147.004898, 141.0], [166.691193, 114.0], [187.072403, 146.0], [201.129105, 113.0], [218.035797, 496.0], [218.061203, 224.0], [255.140503, 140.0], [271.134094, 159.0], [273.114288, 131.0], [273.148804, 460.0], [273.186005, 400.0], [299.164215, 279.0], [303.30661, 146.0], [317.139099, 264.0], [317.17511, 886.0], [361.089813, 268.0], [361.135895, 121.0], [361.167389, 999.0], [361.206512, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 240.0969 Da; putative annotation: N/A; putative formula: C8H12N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:2956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332847", "EXTRACTSCAN": "11308", "SCANS": "11308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0391000000-246e45eb407b2a7bf688"}, "peaks": [[96.964302, 33.0], [100.041901, 152.0], [116.045799, 36.0], [116.060204, 109.0], [156.075607, 127.0], [159.066101, 85.0], [229.097794, 999.0], [253.078903, 162.0], [386.977386, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 46.0165 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8379:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332848", "EXTRACTSCAN": "11309", "SCANS": "11309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0029000000-c135d3474e8b5703bee5"}, "peaks": [[243.094803, 62.0], [245.110901, 103.0], [257.108002, 101.0], [302.806305, 53.0], [305.127289, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 294.9983 Da; putative annotation: N/A; putative formula: C13H13NO-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_108NEG:scan:5114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332849", "EXTRACTSCAN": "11310", "SCANS": "11310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-2920000000-c42dda14bca952575a43"}, "peaks": [[63.106499, 14.0], [64.901604, 14.0], [71.014397, 34.0], [72.9935, 43.0], [73.029701, 17.0], [74.245399, 14.0], [75.009399, 127.0], [75.392899, 15.0], [76.225899, 13.0], [77.784401, 14.0], [85.030296, 305.0], [85.894203, 16.0], [95.014702, 106.0], [99.009499, 43.0], [101.0252, 39.0], [102.1828, 14.0], [103.0047, 17.0], [113.025497, 757.0], [114.028603, 43.0], [115.029602, 25.0], [128.981995, 15.0], [129.020599, 88.0], [131.036301, 38.0], [146.228897, 13.0], [175.026794, 154.0], [176.029099, 18.0], [177.042297, 193.0], [193.037201, 107.0], [194.063004, 54.0], [195.053101, 999.0], [197.0578, 19.0], [222.439606, 14.0], [230.040894, 34.0], [232.037506, 83.0], [255.936493, 15.0], [266.018005, 17.0], [268.014587, 441.0], [270.011597, 202.0], [270.027008, 18.0], [293.994904, 23.0], [312.005005, 179.0], [314.001801, 70.0], [381.110596, 27.0], [490.055511, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 289.949 Da; putative annotation: N/A; putative formula: C8H9Cl3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332850", "EXTRACTSCAN": "11311", "SCANS": "11311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9300000000-062aba41a808cab011dd"}, "peaks": [[55.018101, 74.0], [57.033798, 160.0], [59.010201, 27.0], [59.013, 633.0], [61.987499, 103.0], [67.018204, 29.0], [68.994797, 75.0], [70.903801, 19.0], [71.009499, 32.0], [71.013199, 652.0], [72.016701, 30.0], [72.992401, 179.0], [73.028801, 34.0], [74.024002, 19.0], [75.008202, 481.0], [83.013199, 32.0], [84.021004, 33.0], [85.028999, 872.0], [86.032501, 75.0], [87.0084, 188.0], [89.023903, 99.0], [92.082703, 74.0], [95.013397, 191.0], [96.959801, 49.0], [97.341003, 19.0], [99.008499, 320.0], [103.003197, 48.0], [112.985497, 28.0], [113.024498, 999.0], [114.028, 35.0], [115.0037, 49.0], [117.019203, 100.0], [129.019501, 30.0], [175.024704, 262.0], [182.687302, 21.0], [208.596405, 24.0], [229.993896, 21.0], [264.484192, 26.0], [288.940491, 180.0], [465.250488, 389.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamylmethionine (delta mass: 278.0938 Da; putative annotation: N/A; putative formula: C10H18N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_delta_20_metabolomics_neg:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332851", "EXTRACTSCAN": "11312", "SCANS": "11312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930000000-e89d78d0ed1ace45f6a0"}, "peaks": [[59.380402, 72.0], [75.860603, 69.0], [115.144897, 78.0], [128.034302, 999.0], [148.043198, 314.0], [167.081696, 144.0], [241.064896, 141.0], [259.074402, 244.0], [277.086212, 180.0], [366.61911, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 188.079 Da; putative annotation: N/A; putative formula: C9H17PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_1:scan:1513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332852", "EXTRACTSCAN": "11313", "SCANS": "11313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvi-4900000000-10124bc9931697fe43c9"}, "peaks": [[55.326, 55.0], [58.0298, 113.0], [59.013699, 305.0], [65.308899, 60.0], [67.2752, 795.0], [71.013199, 67.0], [89.024002, 129.0], [91.660797, 73.0], [100.040001, 620.0], [101.0242, 318.0], [106.245102, 60.0], [111.721603, 62.0], [113.071503, 104.0], [119.034698, 59.0], [143.045898, 370.0], [146.228195, 58.0], [155.182098, 55.0], [156.147003, 63.0], [157.061401, 999.0], [187.072601, 549.0], [240.949295, 61.0], [271.601196, 68.0], [274.605408, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 282.2624 Da; putative annotation: N/A; putative formula: C13H30N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:7545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332853", "EXTRACTSCAN": "11314", "SCANS": "11314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1910000000-4a50878258f4818f122e"}, "peaks": [[63.984299, 16.0], [65.0019, 17.0], [69.765999, 14.0], [70.848, 16.0], [70.992401, 13.0], [78.957901, 139.0], [117.068298, 15.0], [133.028198, 231.0], [134.047501, 16.0], [138.953201, 17.0], [147.044006, 30.0], [152.995102, 90.0], [160.015594, 157.0], [175.038803, 234.0], [193.049698, 999.0], [193.0634, 11.0], [219.029205, 48.0], [224.267899, 18.0], [279.234192, 19.0], [281.248505, 234.0], [302.497986, 18.0], [304.450195, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 324.135 Da; putative annotation: N/A; putative formula: C14H21N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097140_n:scan:1102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332854", "EXTRACTSCAN": "11315", "SCANS": "11315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-8933000000-78fc36d17760afc00027"}, "peaks": [[59.012199, 452.0], [62.5574, 103.0], [71.012199, 296.0], [77.547798, 115.0], [89.022797, 535.0], [99.080399, 120.0], [101.023102, 184.0], [102.717102, 115.0], [113.023201, 199.0], [145.085495, 999.0], [187.680206, 133.0], [239.092606, 603.0], [305.918304, 118.0], [326.119507, 156.0], [341.139587, 297.0], [583.1474, 162.0], [635.24408, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 488.3512 Da; putative annotation: N/A; putative formula: C31H52S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097181_n:scan:2201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332855", "EXTRACTSCAN": "11316", "SCANS": "11316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9301000000-e360a48cd5237cc2b610"}, "peaks": [[50.205399, 208.0], [51.2761, 172.0], [57.595001, 187.0], [59.012199, 843.0], [60.213799, 174.0], [60.997101, 218.0], [63.814701, 191.0], [71.012199, 685.0], [78.957802, 182.0], [85.028099, 242.0], [89.023102, 999.0], [101.022903, 326.0], [119.033302, 416.0], [125.0961, 360.0], [179.055801, 344.0], [335.928406, 230.0], [391.263306, 243.0], [429.914215, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 250.0927 Da; putative annotation: N/A; putative formula: C8H10N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:12565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332856", "EXTRACTSCAN": "11317", "SCANS": "11317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-3404d72062ca5ac71e1f"}, "peaks": [[134.037003, 202.0], [149.060196, 56.0], [192.476395, 14.0], [193.050293, 999.0], [194.054901, 41.0], [207.067307, 26.0], [249.075607, 40.0], [287.225586, 22.0], [443.138306, 123.0], [443.299103, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 169.031 Da; putative annotation: N/A; putative formula: C6H7N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332857", "EXTRACTSCAN": "11318", "SCANS": "11318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0924010000-397bbcd0e12b920ec375"}, "peaks": [[71.0177, 26.0], [89.028702, 15.0], [119.039703, 26.0], [151.046997, 72.0], [166.998596, 20.0], [168.038498, 178.0], [168.0784, 999.0], [179.056702, 79.0], [228.025299, 59.0], [228.048004, 65.0], [228.063599, 24.0], [243.037704, 86.0], [244.040604, 86.0], [258.098999, 13.0], [288.074005, 40.0], [341.109802, 752.0], [510.188385, 88.0], [510.197998, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 328.1308 Da; putative annotation: N/A; putative formula: C19H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-1-E026_IR002_120:scan:1526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332858", "EXTRACTSCAN": "11319", "SCANS": "11319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9621000000-8ada23a3d0113e9ca1c3"}, "peaks": [[53.7896, 78.0], [58.003899, 114.0], [59.012199, 999.0], [70.704399, 111.0], [71.012199, 920.0], [73.027901, 182.0], [75.823097, 108.0], [77.577301, 119.0], [85.027901, 226.0], [85.2397, 95.0], [89.022697, 460.0], [92.049599, 185.0], [95.101303, 101.0], [101.022797, 620.0], [108.020103, 692.0], [113.022697, 148.0], [121.5327, 111.0], [123.0439, 862.0], [130.413406, 105.0], [131.033005, 132.0], [206.057098, 110.0], [217.893295, 113.0], [221.080994, 509.0], [238.201401, 111.0], [249.016098, 108.0], [315.180389, 166.0], [345.133392, 201.0], [386.048004, 127.0], [423.179504, 123.0], [447.222107, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 366.1314 Da; putative annotation: N/A; putative formula: C18H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-3-E138_IR002__209:scan:2343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332859", "EXTRACTSCAN": "11320", "SCANS": "11320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-9710000000-faaa3c5803547b772994"}, "peaks": [[55.017101, 13.0], [58.0042, 55.0], [59.012199, 999.0], [71.012199, 335.0], [72.991302, 17.0], [73.027901, 225.0], [83.0121, 45.0], [85.027802, 150.0], [87.007202, 88.0], [87.043503, 46.0], [89.022797, 325.0], [97.027603, 10.0], [99.043404, 10.0], [101.022797, 527.0], [103.038399, 268.0], [109.027603, 11.0], [113.022903, 39.0], [115.038498, 88.0], [119.033302, 142.0], [127.038696, 54.0], [131.033401, 51.0], [143.033401, 69.0], [145.049301, 73.0], [163.059906, 562.0], [205.071198, 46.0], [247.082199, 231.0], [307.10379, 79.0], [325.113892, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 234.092 Da; putative annotation: N/A; putative formula: C12H15N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:10146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332860", "EXTRACTSCAN": "11321", "SCANS": "11321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8900000000-76bb6fec7f2b040edbc2"}, "peaks": [[59.013699, 149.0], [61.988201, 83.0], [65.064499, 58.0], [71.013603, 189.0], [73.029297, 339.0], [75.008904, 77.0], [85.029999, 102.0], [87.008797, 121.0], [96.959999, 155.0], [98.749702, 57.0], [99.008797, 86.0], [113.0243, 62.0], [116.9282, 101.0], [129.019608, 103.0], [177.040497, 999.0], [191.108093, 303.0], [243.340805, 62.0], [255.840805, 59.0], [402.035187, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082613:GIMap_P1_SI_Aq-Org_Mixed_C5:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332861", "EXTRACTSCAN": "11322", "SCANS": "11322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-752d479f825e68f85e73"}, "peaks": [[71.013802, 17.0], [72.009102, 111.0], [73.029503, 28.0], [101.024498, 172.0], [144.082001, 24.0], [147.045303, 351.0], [149.060699, 14.0], [164.071899, 999.0], [206.082397, 34.0], [236.093201, 30.0], [258.145996, 18.0], [260.092712, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 115.0639 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_1_of_4_MeOHExt__Run17:scan:3026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332862", "EXTRACTSCAN": "11323", "SCANS": "11323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7900000000-a5264035f6690c6db77f"}, "peaks": [[54.145802, 11.0], [55.1399, 14.0], [59.012402, 163.0], [59.038502, 12.0], [59.867599, 13.0], [60.8381, 13.0], [61.476799, 12.0], [68.127502, 12.0], [68.366402, 13.0], [68.994301, 153.0], [71.012398, 280.0], [81.955299, 13.0], [85.7089, 16.0], [87.0075, 16.0], [89.023003, 842.0], [91.966202, 15.0], [95.327103, 13.0], [101.023102, 79.0], [112.984398, 999.0], [113.023003, 120.0], [113.987602, 60.0], [114.054901, 187.0], [119.033699, 31.0], [143.033905, 28.0], [161.044403, 91.0], [179.055206, 269.0], [190.658401, 15.0], [204.052795, 16.0], [212.867599, 20.0], [236.107605, 25.0], [277.34549, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 364.1394 Da; putative annotation: N/A; putative formula: C17H16N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:8847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332863", "EXTRACTSCAN": "11324", "SCANS": "11324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1629100000-aba99a9b33cb2ebb62f6"}, "peaks": [[64.735497, 15.0], [68.997002, 27.0], [69.852699, 60.0], [72.215797, 14.0], [78.957802, 22.0], [79.956001, 29.0], [96.7789, 20.0], [119.049103, 80.0], [133.064804, 19.0], [156.382004, 13.0], [170.003494, 30.0], [177.018707, 21.0], [183.011093, 595.0], [205.014206, 17.0], [207.029694, 36.0], [222.661606, 19.0], [231.065994, 15.0], [233.081497, 38.0], [247.061203, 47.0], [249.076996, 130.0], [289.993103, 15.0], [325.145111, 25.0], [325.184204, 999.0], [325.223999, 23.0], [358.314789, 19.0], [361.892914, 15.0], [389.219513, 19.0], [397.197693, 19.0], [439.24881, 172.0], [612.622009, 17.0], [689.330017, 35.0], [689.438782, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 76.0514 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:1923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332864", "EXTRACTSCAN": "11325", "SCANS": "11325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9800000000-ce9a35ffe880d7bb2132"}, "peaks": [[57.033298, 81.0], [58.004501, 59.0], [59.012501, 999.0], [60.187599, 24.0], [61.1553, 24.0], [69.032997, 43.0], [71.012497, 585.0], [71.6185, 28.0], [72.991699, 57.0], [73.028099, 376.0], [81.033203, 57.0], [83.012398, 35.0], [83.048698, 68.0], [85.028198, 167.0], [87.0439, 86.0], [89.023003, 572.0], [89.596298, 37.0], [91.038498, 58.0], [93.033203, 104.0], [99.044098, 31.0], [99.196098, 32.0], [101.022903, 278.0], [103.038597, 85.0], [106.297798, 30.0], [108.018997, 184.0], [111.0438, 122.0], [116.994499, 62.0], [119.033401, 37.0], [121.028397, 123.0], [121.038803, 46.0], [121.064796, 45.0], [121.0756, 85.0], [137.023193, 116.0], [137.059204, 52.0], [144.989502, 57.0], [147.065094, 68.0], [150.031006, 38.0], [164.994507, 48.0], [165.0186, 44.0], [165.028595, 49.0], [165.041306, 575.0], [165.054504, 114.0], [165.076294, 719.0], [165.090805, 124.0], [165.1026, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 85.0162 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-448-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run746:scan:5553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332865", "EXTRACTSCAN": "11326", "SCANS": "11326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-7410090000-63b1081528371dcddb91"}, "peaks": [[59.0131, 65.0], [61.123199, 15.0], [62.044998, 15.0], [63.471901, 17.0], [63.886002, 15.0], [71.013298, 101.0], [77.689201, 20.0], [84.008797, 613.0], [87.008499, 35.0], [89.0243, 194.0], [89.880699, 18.0], [101.024498, 106.0], [113.024498, 68.0], [113.513603, 21.0], [119.035004, 43.0], [143.034805, 37.0], [161.045303, 47.0], [179.056107, 309.0], [221.066696, 179.0], [319.65799, 22.0], [323.097687, 36.0], [341.105988, 32.0], [372.569702, 23.0], [434.290192, 21.0], [503.161591, 999.0], [588.178284, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 106.032 Da; putative annotation: N/A; putative formula: CH6N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332866", "EXTRACTSCAN": "11327", "SCANS": "11327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9534000000-fe592f414253c64edbbd"}, "peaks": [[59.0131, 30.0], [71.013298, 30.0], [79.957199, 24.0], [80.964699, 22.0], [85.029198, 11.0], [87.008598, 10.0], [89.0243, 33.0], [96.959999, 999.0], [101.0243, 17.0], [113.024498, 15.0], [138.970703, 364.0], [168.9814, 32.0], [198.991806, 286.0], [241.003006, 13.0], [259.012909, 425.0], [365.054688, 567.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 104.0262 Da; putative annotation: 3-hydroxybenzaldehyde CollisionEnergy:102040; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RM_BESC-904-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run956:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332867", "EXTRACTSCAN": "11328", "SCANS": "11328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900010000-25f213eb3063e1e90666"}, "peaks": [[81.034302, 54.0], [83.049896, 210.0], [93.034401, 47.0], [101.024399, 39.0], [108.021698, 12.0], [109.029503, 99.0], [111.045197, 15.0], [121.029503, 999.0], [123.045197, 77.0], [137.024399, 145.0], [155.035202, 80.0], [509.145386, 165.0], [631.181274, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 386.1213 Da; putative annotation: Oleoside 11-methyl ester; putative formula: C17H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:1848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332868", "EXTRACTSCAN": "11329", "SCANS": "11329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9300000000-4fa3bf2b59c3674b6f00"}, "peaks": [[50.630901, 132.0], [53.941002, 127.0], [59.012501, 983.0], [68.996597, 253.0], [69.033401, 183.0], [69.339798, 999.0], [71.012398, 752.0], [74.6716, 127.0], [85.028, 287.0], [87.8964, 129.0], [89.022903, 454.0], [92.698997, 136.0], [95.012604, 186.0], [95.048302, 141.0], [96.778603, 337.0], [101.023003, 461.0], [108.020302, 178.0], [113.022903, 516.0], [119.032898, 193.0], [121.027496, 226.0], [137.058304, 183.0], [137.580994, 137.0], [179.054901, 253.0], [183.759796, 143.0], [200.822205, 164.0], [223.060501, 184.0], [338.445312, 159.0], [403.124115, 198.0], [445.439789, 138.0], [533.507324, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 144.0422 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:45:scan:404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332869", "EXTRACTSCAN": "11330", "SCANS": "11330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9800100000-7a7d4c4b29dd4c39665b"}, "peaks": [[71.014, 889.0], [71.0177, 42.0], [72.993301, 119.0], [73.029602, 51.0], [75.008904, 43.0], [80.944702, 19.0], [83.014297, 109.0], [85.0299, 251.0], [87.009399, 148.0], [89.025002, 999.0], [89.030296, 42.0], [95.014503, 123.0], [97.030403, 78.0], [99.009804, 43.0], [101.025299, 862.0], [113.025703, 616.0], [113.520699, 21.0], [119.035698, 472.0], [125.025002, 34.0], [131.035599, 39.0], [143.0345, 165.0], [149.044403, 46.0], [161.044601, 271.0], [161.271698, 19.0], [178.9702, 20.0], [179.054199, 303.0], [197.343903, 23.0], [221.065506, 204.0], [263.079987, 22.0], [294.820496, 23.0], [305.089203, 26.0], [323.098114, 144.0], [367.973114, 27.0], [383.122314, 27.0], [485.151398, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 94.0171 Da; putative annotation: URACIL; putative formula: C4H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Pulled_Sample_QC_180228000235:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332870", "EXTRACTSCAN": "11331", "SCANS": "11331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4901000000-bc73110646eddc22c60e"}, "peaks": [[52.2752, 11.0], [78.959099, 647.0], [89.0243, 30.0], [96.959999, 173.0], [96.969498, 18.0], [110.025002, 11.0], [110.985298, 567.0], [111.019997, 999.0], [113.024597, 12.0], [146.939301, 12.0], [147.931, 10.0], [152.995804, 175.0], [164.035095, 17.0], [164.996399, 20.0], [210.948593, 13.0], [225.0168, 23.0], [294.038391, 41.0], [337.044098, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 178.0491 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332871", "EXTRACTSCAN": "11332", "SCANS": "11332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-6900000000-d8bc03dc3f66087256ce"}, "peaks": [[59.012402, 307.0], [71.012604, 384.0], [71.016502, 14.0], [73.028397, 195.0], [81.033096, 11.0], [83.012604, 42.0], [85.028397, 139.0], [87.007599, 34.0], [89.023201, 952.0], [92.660103, 25.0], [95.012497, 28.0], [97.028198, 124.0], [101.0158, 13.0], [101.023499, 999.0], [113.023201, 488.0], [115.039398, 43.0], [119.033798, 172.0], [125.022499, 15.0], [131.034103, 436.0], [143.034103, 107.0], [149.0448, 180.0], [158.977295, 44.0], [161.0448, 413.0], [174.955795, 103.0], [179.056, 185.0], [191.054794, 158.0], [221.068207, 72.0], [225.035995, 11.0], [233.066101, 67.0], [294.097504, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 209.1051 Da; putative annotation: N/A; putative formula: C11H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:5030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332872", "EXTRACTSCAN": "11333", "SCANS": "11333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-7590000000-17a06622db51164f478a"}, "peaks": [[55.698799, 96.0], [58.005798, 85.0], [59.013599, 836.0], [59.354198, 74.0], [68.767403, 75.0], [70.640701, 75.0], [71.013702, 232.0], [72.9935, 101.0], [89.0243, 380.0], [113.6334, 95.0], [122.0252, 136.0], [164.108505, 126.0], [194.1185, 999.0], [206.118607, 353.0], [224.382095, 89.0], [226.144501, 507.0], [254.139999, 383.0], [280.125092, 105.0], [285.747589, 92.0], [298.075714, 212.0], [298.134491, 234.0], [298.172394, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Gly-Ser (delta mass: 44.0255 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_12:scan:5791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332873", "EXTRACTSCAN": "11334", "SCANS": "11334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014m-1890000000-b1ffd92694908d9c42c9"}, "peaks": [[74.023598, 177.0], [84.007896, 15.0], [85.039497, 23.0], [86.023399, 19.0], [87.055199, 62.0], [96.007797, 12.0], [99.055199, 59.0], [101.023399, 26.0], [103.049896, 50.0], [104.034203, 433.0], [113.034401, 87.0], [114.018303, 14.0], [117.065903, 23.0], [118.049896, 27.0], [125.034302, 18.0], [127.049797, 12.0], [130.086304, 18.0], [131.045105, 277.0], [143.044998, 235.0], [144.048706, 22.0], [144.076599, 379.0], [145.097397, 34.0], [154.061493, 18.0], [156.076706, 317.0], [157.080002, 12.0], [161.055496, 145.0], [173.055893, 31.0], [174.087601, 77.0], [186.088104, 67.0], [188.066605, 209.0], [191.066299, 60.0], [200.0672, 76.0], [203.066696, 26.0], [203.1026, 107.0], [205.082306, 35.0], [218.025101, 14.0], [218.077301, 999.0], [218.143097, 13.0], [219.080399, 39.0], [225.051193, 13.0], [226.054092, 56.0], [227.056702, 19.0], [230.077499, 36.0], [243.080597, 16.0], [248.088104, 794.0], [249.090607, 34.0], [256.065613, 12.0], [262.104492, 48.0], [273.089996, 14.0], [292.114288, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 328.0952 Da; putative annotation: N/A; putative formula: C10H22N2O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_19RF11832_NEG:scan:365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332874", "EXTRACTSCAN": "11335", "SCANS": "11335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9810010000-3bbd2e00f18928347957"}, "peaks": [[57.033298, 51.0], [60.9062, 22.0], [67.681396, 128.0], [67.685303, 52.0], [70.519699, 24.0], [71.012703, 27.0], [72.991798, 27.0], [77.936096, 21.0], [78.395798, 24.0], [84.020302, 28.0], [85.028198, 999.0], [86.980698, 22.0], [96.999298, 44.0], [111.007599, 34.0], [129.018402, 195.0], [147.0289, 411.0], [150.943497, 23.0], [164.392303, 23.0], [183.203506, 22.0], [191.019196, 743.0], [209.030502, 127.0], [223.075699, 26.0], [225.062897, 29.0], [226.689194, 25.0], [233.986298, 26.0], [249.697098, 26.0], [327.087189, 27.0], [519.114624, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 601.3642 Da; putative annotation: N/A; putative formula: C36H43N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.436000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332875", "EXTRACTSCAN": "11336", "SCANS": "11336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-5920000400-e8c8053421256db58fd1"}, "peaks": [[58.004902, 26.0], [59.0126, 361.0], [67.6735, 17.0], [67.934097, 92.0], [71.012604, 213.0], [72.991699, 19.0], [73.028297, 54.0], [80.234802, 16.0], [85.028198, 45.0], [87.007698, 29.0], [89.0233, 345.0], [97.005402, 23.0], [101.0233, 444.0], [103.039001, 208.0], [113.0233, 106.0], [115.039299, 54.0], [119.034103, 185.0], [127.038399, 23.0], [131.034103, 125.0], [141.196198, 17.0], [143.034302, 219.0], [145.049698, 69.0], [163.060501, 496.0], [170.228607, 21.0], [200.417603, 16.0], [205.071503, 414.0], [205.089996, 27.0], [247.082901, 112.0], [307.103699, 40.0], [344.032806, 18.0], [431.342407, 16.0], [448.460785, 18.0], [736.430298, 999.0], [782.434021, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 102.0054 Da; putative annotation: N/A; putative formula: C4H7O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_27:scan:30344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332876", "EXTRACTSCAN": "11337", "SCANS": "11337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0390000000-06ebbb3403ba036b2568"}, "peaks": [[170.005997, 574.0], [172.015106, 753.0], [195.029694, 492.0], [197.018295, 367.0], [199.5215, 280.0], [200.020004, 299.0], [227.057999, 999.0], [229.037399, 690.0], [229.039795, 680.0], [271.040588, 526.0], [271.045898, 376.0], [271.048492, 130.0], [271.048492, 608.0], [271.048492, 956.0], [271.291809, 420.0], [278.035004, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,3S,4S,5R,6S)-4-hydroxy-3,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 394.5467 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1181.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E5_GE5_01_3044:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332877", "EXTRACTSCAN": "11338", "SCANS": "11338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0920201400-f2d3997b9443a924c941"}, "peaks": [[101.020599, 49.0], [107.017799, 31.0], [123.007896, 60.0], [124.012604, 58.0], [125.023201, 405.0], [126.028198, 39.0], [129.398895, 29.0], [139.002304, 43.0], [140.011002, 29.0], [141.013702, 21.0], [150.9991, 25.0], [151.017303, 44.0], [153.014297, 44.0], [161.019196, 42.0], [166.731201, 27.0], [166.996201, 29.0], [167.033295, 22.0], [168.0047, 83.0], [169.013, 999.0], [170.015594, 54.0], [190.975006, 26.0], [192.980698, 31.0], [193.038696, 22.0], [205.016296, 25.0], [211.027206, 56.0], [217.0186, 29.0], [221.040604, 20.0], [222.045898, 30.0], [235.021805, 128.0], [241.034302, 47.0], [251.053604, 58.0], [267.042999, 37.0], [277.033691, 48.0], [279.055206, 28.0], [295.047394, 104.0], [301.037811, 24.0], [313.055603, 168.0], [316.052185, 23.0], [447.060791, 40.0], [449.073303, 69.0], [450.119995, 32.0], [465.069214, 326.0], [466.067108, 78.0], [617.078186, 254.0], [618.075623, 96.0], [619.093079, 41.0], [785.260803, 23.0], [787.097778, 835.0], [788.105713, 234.0], [789.105225, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (delta mass: 570.1455 Da; putative annotation: N/A; putative formula: C23H30N4O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1139.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_RG2_01_3184:scan:399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332878", "EXTRACTSCAN": "11339", "SCANS": "11339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0914480000-956e534919461deef94d"}, "peaks": [[83.013496, 26.0], [107.016602, 16.0], [125.024002, 999.0], [126.026398, 23.0], [151.003006, 238.0], [152.006897, 50.0], [165.0186, 15.0], [243.065002, 20.0], [253.057098, 28.0], [257.083008, 47.0], [261.44339, 18.0], [266.056213, 23.0], [273.079193, 14.0], [281.086212, 15.0], [294.044189, 25.0], [307.027405, 27.0], [310.048096, 25.0], [319.059296, 26.0], [322.049408, 94.0], [323.053986, 24.0], [325.072113, 164.0], [327.018494, 16.0], [328.156708, 18.0], [331.136505, 14.0], [336.0784, 16.0], [359.0961, 19.0], [361.062988, 22.0], [361.120605, 15.0], [373.14679, 36.0], [375.127197, 50.0], [387.127411, 14.0], [399.125793, 17.0], [404.088104, 24.0], [415.123993, 67.0], [417.135895, 27.0], [441.136505, 36.0], [443.113098, 379.0], [444.126007, 47.0], [445.14151, 16.0], [448.080902, 23.0], [459.144501, 21.0], [460.158112, 23.0], [483.112091, 21.0], [483.147797, 34.0], [525.159119, 37.0], [526.15863, 27.0], [551.121582, 24.0], [567.139404, 21.0], [569.14447, 898.0], [570.14917, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 120.0576 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:7912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332879", "EXTRACTSCAN": "11340", "SCANS": "11340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4901000000-8d956e64f8f7f9f4d5ed"}, "peaks": [[59.013199, 345.0], [60.338799, 48.0], [70.983101, 49.0], [71.013298, 620.0], [73.0289, 146.0], [74.596298, 51.0], [76.241699, 51.0], [80.613297, 50.0], [81.525398, 53.0], [84.0905, 45.0], [85.029099, 180.0], [89.024101, 888.0], [91.912498, 206.0], [91.915604, 92.0], [93.495796, 56.0], [101.0243, 560.0], [112.071701, 71.0], [113.0243, 400.0], [119.034897, 177.0], [119.050201, 937.0], [120.053398, 134.0], [122.661301, 56.0], [123.008698, 136.0], [125.024399, 482.0], [131.034897, 251.0], [133.814606, 52.0], [143.092606, 59.0], [149.045502, 551.0], [151.003693, 263.0], [157.014099, 68.0], [161.045593, 153.0], [163.0401, 112.0], [169.014206, 999.0], [170.018005, 59.0], [170.331604, 49.0], [191.056396, 69.0], [269.103088, 80.0], [299.990601, 175.0], [300.998505, 349.0], [308.136688, 59.0], [316.0336, 97.0], [316.792999, 61.0], [325.09259, 141.0], [351.859802, 58.0], [429.912292, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 132.0635 Da; putative annotation: N/A; putative formula: C3H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:10132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332880", "EXTRACTSCAN": "11341", "SCANS": "11341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9675000000-a3eb75e8419063626944"}, "peaks": [[55.259602, 60.0], [56.494999, 67.0], [59.013199, 917.0], [61.071899, 67.0], [61.654701, 68.0], [61.843899, 69.0], [65.648903, 66.0], [69.906097, 68.0], [71.013199, 97.0], [71.085098, 82.0], [73.0289, 148.0], [74.897697, 80.0], [78.903, 80.0], [79.125801, 69.0], [83.049896, 424.0], [83.408897, 66.0], [87.0084, 82.0], [87.887901, 67.0], [89.024101, 116.0], [101.0242, 469.0], [101.158897, 81.0], [109.029503, 76.0], [113.024498, 198.0], [119.034897, 146.0], [121.029404, 323.0], [125.024399, 84.0], [139.076202, 129.0], [143.035095, 218.0], [175.773407, 95.0], [205.086807, 693.0], [206.090103, 90.0], [223.133804, 680.0], [224.137405, 209.0], [246.659897, 84.0], [267.124115, 301.0], [299.937714, 100.0], [303.337097, 80.0], [312.37149, 87.0], [319.149109, 90.0], [327.123688, 999.0], [328.127289, 321.0], [358.332397, 87.0], [393.56839, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(18:1_16:0) - [2-(hexadecanoyloxy)-3-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 81.9907 Da; putative annotation: N/A; putative formula: CH-2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_21.POOL.2:scan:1594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332881", "EXTRACTSCAN": "11342", "SCANS": "11342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000000090-302e7300684880d3008b"}, "peaks": [[241.011398, 24.0], [255.233704, 29.0], [281.247803, 33.0], [283.266205, 11.0], [391.226807, 15.0], [553.276184, 29.0], [581.322327, 10.0], [835.530396, 999.0], [857.528076, 13.0], [917.523621, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 232.184 Da; putative annotation: N/A; putative formula: C16H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B3:scan:960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332882", "EXTRACTSCAN": "11343", "SCANS": "11343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9804000000-e1164d4770428b822fcf"}, "peaks": [[50.104198, 27.0], [50.780102, 26.0], [55.0182, 42.0], [57.033699, 36.0], [59.0131, 280.0], [60.189499, 26.0], [67.1745, 26.0], [67.391403, 33.0], [71.0131, 591.0], [71.0168, 39.0], [73.028801, 264.0], [79.956802, 45.0], [82.665703, 27.0], [83.013298, 137.0], [85.028999, 308.0], [85.6381, 32.0], [88.4729, 32.0], [89.023804, 168.0], [91.6894, 36.0], [95.013702, 52.0], [96.583099, 29.0], [99.008598, 101.0], [101.024101, 787.0], [111.081497, 33.0], [113.0243, 479.0], [119.035004, 50.0], [125.0606, 46.0], [143.035202, 61.0], [148.209305, 32.0], [159.030396, 121.0], [161.045502, 553.0], [161.058105, 43.0], [200.113907, 35.0], [294.73819, 34.0], [307.28891, 34.0], [314.128387, 40.0], [373.222595, 999.0], [393.195496, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 74.0354 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_03:scan:713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332883", "EXTRACTSCAN": "11344", "SCANS": "11344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-0092000000-bc7490388dfcbe9d28c9"}, "peaks": [[52.588799, 10.0], [58.535702, 10.0], [73.027901, 114.0], [171.239899, 12.0], [188.346497, 11.0], [196.044495, 11.0], [196.075394, 15.0], [200.309097, 13.0], [200.326294, 16.0], [211.084702, 38.0], [212.056503, 22.0], [224.057495, 24.0], [225.065704, 134.0], [226.074097, 44.0], [227.081299, 91.0], [239.053497, 22.0], [239.081207, 669.0], [240.088501, 25.0], [249.641907, 12.0], [251.118103, 16.0], [253.095795, 17.0], [254.104797, 131.0], [267.112305, 21.0], [269.128387, 999.0], [269.156891, 17.0], [281.090515, 42.0], [295.107208, 236.0], [298.093689, 63.0], [313.117615, 675.0], [313.1492, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 272.1147 Da; putative annotation: N/A; putative formula: C9H17N6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332884", "EXTRACTSCAN": "11345", "SCANS": "11345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-6922100000-874c0928d6e578a3a011"}, "peaks": [[50.445499, 139.0], [50.661201, 129.0], [59.012798, 614.0], [61.987499, 134.0], [71.012703, 520.0], [82.130096, 150.0], [89.023499, 999.0], [94.2854, 156.0], [101.023804, 188.0], [113.0233, 331.0], [114.055099, 308.0], [119.033798, 273.0], [126.0186, 526.0], [127.0504, 374.0], [128.034698, 976.0], [154.060898, 202.0], [155.083298, 154.0], [179.056107, 311.0], [198.270401, 147.0], [211.108505, 255.0], [212.113098, 160.0], [222.732193, 163.0], [233.187195, 162.0], [293.133087, 195.0], [307.397705, 149.0], [316.152313, 169.0], [317.153595, 437.0], [361.181702, 439.0], [433.169586, 267.0], [451.201385, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 59.9145 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332885", "EXTRACTSCAN": "11346", "SCANS": "11346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9640000000-8d82f5fc9fb7565a24d7"}, "peaks": [[57.033501, 44.0], [59.012798, 456.0], [59.263802, 13.0], [68.997101, 10.0], [69.033501, 29.0], [71.012802, 183.0], [71.017197, 11.0], [72.991997, 31.0], [73.028603, 29.0], [75.007698, 510.0], [83.012901, 21.0], [85.028503, 106.0], [87.007698, 145.0], [89.023399, 120.0], [97.028503, 66.0], [99.007797, 333.0], [99.015404, 11.0], [101.023102, 31.0], [111.007896, 39.0], [113.023697, 22.0], [127.039299, 27.0], [129.018402, 544.0], [131.033997, 46.0], [141.018402, 105.0], [146.958603, 22.0], [159.029099, 136.0], [177.039795, 519.0], [195.050293, 53.0], [201.039993, 117.0], [219.050095, 28.0], [237.061401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 192.1514 Da; putative annotation: N/A; putative formula: C13H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C1:scan:1003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332886", "EXTRACTSCAN": "11347", "SCANS": "11347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9501000000-c283cb75554d6cd548e8"}, "peaks": [[57.034, 181.0], [59.013199, 999.0], [63.844101, 161.0], [70.138702, 176.0], [71.013298, 633.0], [72.7995, 180.0], [73.029099, 446.0], [74.085701, 179.0], [81.033897, 220.0], [85.029297, 431.0], [87.045197, 237.0], [89.0243, 199.0], [91.919403, 301.0], [95.597099, 189.0], [99.008598, 282.0], [99.0448, 248.0], [101.024498, 698.0], [113.024399, 308.0], [125.024498, 192.0], [125.097198, 418.0], [141.091995, 399.0], [159.266907, 206.0], [161.045593, 230.0], [162.475494, 197.0], [187.097397, 476.0], [217.108704, 305.0], [371.207306, 911.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 345.166 Da; putative annotation: N/A; putative formula: C14H19N9O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E10_Bell_pepper:scan:1186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332887", "EXTRACTSCAN": "11348", "SCANS": "11348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7709030000-34ef0e5958e73cf5f93d"}, "peaks": [[55.017601, 33.0], [57.033501, 25.0], [59.012798, 435.0], [59.0158, 23.0], [60.016602, 37.0], [61.987099, 25.0], [71.013603, 355.0], [72.016899, 33.0], [72.991898, 21.0], [73.029198, 98.0], [83.013496, 62.0], [85.029503, 130.0], [86.032097, 20.0], [87.0084, 29.0], [89.024101, 161.0], [95.014099, 30.0], [99.008904, 44.0], [101.024101, 282.0], [102.027199, 48.0], [109.029404, 56.0], [113.0242, 132.0], [119.035599, 41.0], [121.029999, 103.0], [122.038399, 132.0], [123.039597, 35.0], [135.0448, 24.0], [137.024506, 36.0], [147.044998, 62.0], [148.049103, 24.0], [161.0233, 22.0], [161.060104, 23.0], [165.055603, 320.0], [166.059906, 128.0], [179.072098, 85.0], [180.074203, 31.0], [181.049301, 20.0], [191.071106, 19.0], [193.050293, 22.0], [314.145813, 30.0], [316.130493, 22.0], [329.138489, 24.0], [343.153687, 32.0], [344.161987, 56.0], [346.144592, 64.0], [347.1492, 108.0], [348.150787, 22.0], [361.167297, 559.0], [362.171906, 999.0], [523.216187, 109.0], [524.217102, 660.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 202.0996 Da; putative annotation: N/A; putative formula: C13H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:7434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332888", "EXTRACTSCAN": "11349", "SCANS": "11349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1905000000-5a706c440e7287f5fe2d"}, "peaks": [[55.4519, 11.0], [57.0341, 24.0], [61.988201, 17.0], [69.9347, 45.0], [71.013802, 12.0], [81.0345, 153.0], [83.013702, 97.0], [107.013603, 23.0], [123.045197, 324.0], [124.016602, 21.0], [124.048599, 18.0], [125.0242, 130.0], [131.074997, 16.0], [146.686493, 18.0], [151.003403, 123.0], [166.0271, 88.0], [167.034805, 822.0], [167.049194, 32.0], [168.037994, 55.0], [175.556702, 15.0], [179.034805, 37.0], [189.092606, 14.0], [193.087006, 27.0], [200.084396, 87.0], [215.1073, 33.0], [235.036606, 16.0], [279.941315, 16.0], [367.120087, 31.0], [368.119904, 18.0], [369.097992, 27.0], [369.133911, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 403.1795 Da; putative annotation: N/A; putative formula: C26H21N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332889", "EXTRACTSCAN": "11350", "SCANS": "11350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0903000000-654f277f210df08645ca"}, "peaks": [[73.0261, 16.0], [89.020401, 19.0], [97.026703, 14.0], [101.022003, 67.0], [143.032196, 56.0], [144.035706, 13.0], [161.044601, 999.0], [162.0466, 236.0], [179.054993, 278.0], [180.058807, 54.0], [263.074799, 61.0], [264.078705, 35.0], [281.086609, 25.0], [282.088898, 12.0], [341.109985, 356.0], [342.11261, 230.0], [401.129395, 10.0], [402.129303, 10.0], [684.239197, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 524.8796 Da; putative annotation: N/A; putative formula: C14H7NO13S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.925000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:5009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332890", "EXTRACTSCAN": "11351", "SCANS": "11351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-d7fb27c4dc4e05d3dae0"}, "peaks": [[44.997101, 11.0], [59.012901, 39.0], [71.012703, 43.0], [73.025902, 66.0], [74.033401, 15.0], [81.031998, 12.0], [83.011101, 28.0], [87.007004, 13.0], [89.022903, 108.0], [90.0242, 18.0], [97.027901, 58.0], [98.0327, 25.0], [101.020401, 226.0], [102.027199, 67.0], [103.026199, 34.0], [113.024803, 22.0], [115.0373, 32.0], [119.034203, 53.0], [120.0345, 10.0], [143.033905, 133.0], [144.037399, 80.0], [145.037598, 41.0], [161.044601, 999.0], [162.046707, 444.0], [163.048294, 249.0], [164.051193, 67.0], [179.055099, 355.0], [180.057007, 164.0], [181.0616, 137.0], [182.061493, 38.0], [263.077515, 58.0], [264.079102, 50.0], [265.078094, 42.0], [266.088104, 16.0], [281.091797, 10.0], [283.093506, 17.0], [341.108185, 51.0], [342.115997, 45.0], [343.112305, 51.0], [344.115295, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 390.261 Da; putative annotation: N/A; putative formula: C24H40P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_E1_385:scan:1831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332891", "EXTRACTSCAN": "11352", "SCANS": "11352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9612020000-d8a5585b24cf1cde231e"}, "peaks": [[55.017899, 119.0], [56.084099, 109.0], [59.013, 999.0], [71.0131, 682.0], [71.180702, 121.0], [73.028702, 346.0], [83.013298, 178.0], [85.0289, 253.0], [87.057098, 144.0], [87.383904, 136.0], [89.024101, 262.0], [101.024002, 980.0], [113.024399, 407.0], [127.739098, 129.0], [128.035202, 327.0], [139.036697, 127.0], [159.0298, 130.0], [161.045898, 303.0], [162.971893, 133.0], [203.033096, 150.0], [209.887894, 147.0], [286.661285, 163.0], [293.565094, 164.0], [313.699188, 148.0], [347.2435, 530.0], [395.102386, 138.0], [509.296692, 959.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 659.5031 Da; putative annotation: N/A; putative formula: C42H65N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "838.559000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332892", "EXTRACTSCAN": "11353", "SCANS": "11353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7910501880-680f58062da3d0a0cbcf"}, "peaks": [[59.012501, 235.0], [71.012604, 176.0], [72.415604, 16.0], [78.957802, 38.0], [89.023201, 473.0], [101.023201, 300.0], [113.023102, 118.0], [119.033997, 197.0], [131.034195, 19.0], [143.034393, 117.0], [149.044495, 21.0], [152.995193, 28.0], [160.503296, 18.0], [161.045303, 96.0], [179.055496, 205.0], [184.362106, 15.0], [250.192093, 16.0], [283.263489, 124.0], [311.361511, 16.0], [331.263489, 26.0], [419.255096, 434.0], [437.2659, 124.0], [467.257294, 92.0], [474.399811, 17.0], [538.016785, 15.0], [660.854797, 18.0], [676.661804, 161.0], [724.068481, 36.0], [751.527283, 999.0], [751.665527, 32.0], [788.651184, 23.0], [838.555481, 280.0], [838.71051, 837.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 265.095 Da; putative annotation: N/A; putative formula: C13H15NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H7:scan:731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332893", "EXTRACTSCAN": "11354", "SCANS": "11354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9530100000-9fd6a77353e2c49105d8"}, "peaks": [[59.013199, 439.0], [60.832401, 191.0], [64.811897, 173.0], [66.910004, 199.0], [71.013199, 805.0], [73.029198, 272.0], [80.945198, 207.0], [84.011299, 297.0], [84.338501, 226.0], [85.028999, 224.0], [89.024101, 751.0], [99.008797, 317.0], [101.024498, 999.0], [113.024498, 246.0], [134.248001, 195.0], [161.046005, 746.0], [199.034195, 206.0], [233.067398, 292.0], [269.104706, 639.0], [270.751007, 233.0], [286.917694, 211.0], [297.891113, 199.0], [299.810791, 213.0], [401.147186, 874.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 183.8828 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank01_neg:scan:5590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332894", "EXTRACTSCAN": "11355", "SCANS": "11355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3902000000-558c467809a3a27b9eff"}, "peaks": [[53.395302, 44.0], [54.9855, 47.0], [58.0564, 50.0], [59.013302, 99.0], [64.246201, 48.0], [71.013496, 453.0], [73.029099, 99.0], [81.073097, 49.0], [85.029297, 144.0], [87.044899, 60.0], [88.4254, 48.0], [99.008698, 65.0], [101.0243, 411.0], [102.875, 47.0], [109.348, 59.0], [113.024399, 293.0], [113.2603, 48.0], [116.906898, 58.0], [118.903999, 196.0], [135.066101, 69.0], [142.258499, 54.0], [143.034805, 71.0], [159.029602, 142.0], [161.045502, 999.0], [165.091904, 62.0], [189.040207, 235.0], [197.794601, 60.0], [209.080704, 63.0], [280.982208, 140.0], [301.465088, 51.0], [306.955414, 86.0], [308.951996, 300.0], [344.927094, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 358.1065 Da; putative annotation: N/A; putative formula: C20H14N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097049_n:scan:801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332895", "EXTRACTSCAN": "11356", "SCANS": "11356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9602000000-de778d4f4068dc35d912"}, "peaks": [[50.6521, 74.0], [50.781799, 83.0], [59.012402, 999.0], [66.955498, 80.0], [70.057404, 87.0], [71.012299, 468.0], [73.028, 176.0], [78.795998, 90.0], [85.028, 156.0], [89.023003, 560.0], [89.335899, 100.0], [101.023003, 528.0], [103.038803, 165.0], [113.023003, 211.0], [119.033798, 325.0], [125.023201, 272.0], [137.523804, 103.0], [148.729004, 121.0], [163.059692, 166.0], [183.064896, 93.0], [191.364304, 106.0], [200.961304, 94.0], [303.601807, 119.0], [307.10379, 116.0], [324.335114, 117.0], [342.077209, 119.0], [357.098114, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 264.0847 Da; putative annotation: N/A; putative formula: C5H13N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332896", "EXTRACTSCAN": "11357", "SCANS": "11357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9520000000-bd31278dc44963202f50"}, "peaks": [[57.033699, 394.0], [59.012798, 514.0], [71.012703, 491.0], [72.992203, 382.0], [73.028603, 630.0], [75.007599, 298.0], [75.863701, 202.0], [83.013, 393.0], [85.028603, 582.0], [87.007698, 429.0], [89.023003, 438.0], [97.028801, 206.0], [99.007797, 533.0], [101.023201, 718.0], [103.0028, 237.0], [111.008698, 305.0], [113.0233, 358.0], [123.044098, 304.0], [129.018707, 767.0], [160.8423, 258.0], [177.039902, 228.0], [195.629501, 250.0], [220.778397, 999.0], [246.722794, 241.0], [289.052002, 259.0], [303.159912, 262.0], [396.839508, 238.0], [441.112915, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 338.1909 Da; putative annotation: N/A; putative formula: C21H27N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El15644_21:scan:3391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332897", "EXTRACTSCAN": "11358", "SCANS": "11358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7904800000-c89c2b14425fbbcd22a7"}, "peaks": [[50.358501, 26.0], [50.360901, 28.0], [56.1399, 22.0], [59.012798, 106.0], [65.784798, 22.0], [68.994598, 30.0], [71.012703, 241.0], [72.991997, 24.0], [73.028397, 109.0], [75.007401, 91.0], [75.437302, 19.0], [79.956001, 40.0], [80.963699, 28.0], [83.012497, 65.0], [85.028297, 158.0], [87.007301, 59.0], [89.023201, 167.0], [95.012299, 53.0], [99.007004, 63.0], [101.0233, 455.0], [103.038498, 59.0], [112.984001, 99.0], [113.023201, 286.0], [114.026199, 36.0], [119.0336, 61.0], [124.006203, 25.0], [125.022903, 44.0], [131.033401, 23.0], [143.0336, 43.0], [159.028503, 42.0], [161.044403, 240.0], [163.059692, 127.0], [205.069702, 53.0], [247.080994, 33.0], [290.984009, 36.0], [307.104706, 22.0], [307.175293, 564.0], [308.180511, 38.0], [322.210785, 92.0], [453.162506, 50.0], [453.233093, 999.0], [454.234497, 111.0], [498.248505, 27.0], [498.277405, 27.0], [499.291687, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 180.0567 Da; putative annotation: N/A; putative formula: C5H12N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332898", "EXTRACTSCAN": "11359", "SCANS": "11359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-21d2beb75d4a43b3641f"}, "peaks": [[75.008202, 126.0], [89.024101, 10.0], [117.019302, 26.0], [129.019302, 16.0], [135.029907, 999.0], [136.033096, 53.0], [165.040298, 247.0], [166.043594, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 328.161 Da; putative annotation: N/A; putative formula: C6H17N16O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:8307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332899", "EXTRACTSCAN": "11360", "SCANS": "11360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0900000000-8bf0c611a8058e0f5607"}, "peaks": [[96.477402, 37.0], [116.679703, 33.0], [121.663498, 40.0], [134.035995, 107.0], [149.059402, 127.0], [173.530106, 272.0], [173.549103, 564.0], [173.629593, 43.0], [178.025406, 121.0], [192.181107, 42.0], [193.030701, 45.0], [193.049301, 999.0], [194.052704, 39.0], [197.860107, 35.0], [200.612396, 40.0], [272.059814, 42.0], [515.730286, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dicaffeoylquinic acid (delta mass: 258.06 Da; putative annotation: N/A; putative formula: C8H10N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E2_RE2_01_2991:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332900", "EXTRACTSCAN": "11361", "SCANS": "11361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0303090000-774cfea26ff8168b0412"}, "peaks": [[89.787102, 22.0], [135.045105, 14.0], [161.024094, 15.0], [171.098206, 11.0], [173.043594, 173.0], [179.036102, 141.0], [189.043396, 11.0], [191.054901, 85.0], [217.038895, 16.0], [291.099915, 10.0], [298.063293, 12.0], [317.086792, 15.0], [335.077301, 53.0], [353.086914, 322.0], [354.085388, 50.0], [515.049683, 14.0], [515.120789, 999.0], [516.120117, 130.0], [516.185974, 16.0], [517.130493, 16.0], [716.416809, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 658.3597 Da; putative annotation: N/A; putative formula: C30H58O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332901", "EXTRACTSCAN": "11362", "SCANS": "11362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059l-8900000200-a365fa7aeb56eba90a12"}, "peaks": [[59.012901, 801.0], [61.8148, 24.0], [62.925999, 25.0], [64.554901, 24.0], [66.250603, 24.0], [71.013, 792.0], [72.992203, 742.0], [73.028603, 194.0], [74.0214, 26.0], [75.007797, 136.0], [83.013, 74.0], [85.028603, 260.0], [87.007896, 56.0], [89.023598, 650.0], [92.959801, 27.0], [95.013199, 35.0], [99.008003, 81.0], [101.023598, 769.0], [105.018501, 187.0], [111.007698, 32.0], [113.023598, 596.0], [117.0186, 54.0], [119.034203, 310.0], [125.023697, 57.0], [129.0186, 74.0], [131.034302, 113.0], [135.029205, 948.0], [140.208893, 26.0], [143.034393, 76.0], [146.356796, 26.0], [147.029297, 141.0], [150.171707, 28.0], [153.332001, 23.0], [159.029495, 106.0], [161.045105, 268.0], [169.102402, 26.0], [170.353302, 34.0], [171.470901, 28.0], [179.055893, 94.0], [191.019501, 292.0], [202.166504, 24.0], [220.777298, 28.0], [221.066101, 135.0], [330.725006, 26.0], [467.302002, 142.0], [614.842285, 27.0], [629.355286, 419.0], [791.409485, 999.0], [837.387085, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.beta.-Naltrexol (delta mass: 44.0216 Da; putative annotation: N/A; putative formula: C2H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:1331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332902", "EXTRACTSCAN": "11363", "SCANS": "11363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0549000000-bdfd12b12ba4e5bcb2e0"}, "peaks": [[88.042603, 19.0], [94.033302, 17.0], [112.0308, 39.0], [114.055901, 208.0], [115.0037, 15.0], [117.055901, 15.0], [126.094498, 41.0], [141.106506, 22.0], [142.087204, 29.0], [149.026703, 29.0], [152.0569, 14.0], [153.066193, 69.0], [154.088303, 47.0], [155.085693, 18.0], [169.100494, 37.0], [170.082199, 30.0], [171.0784, 103.0], [172.1017, 21.0], [173.106598, 15.0], [183.112701, 89.0], [187.113007, 16.0], [192.068497, 104.0], [207.079895, 21.0], [209.082794, 17.0], [223.153198, 31.0], [227.105698, 163.0], [227.148697, 17.0], [236.059494, 91.0], [240.172394, 23.0], [244.100693, 14.0], [252.135605, 15.0], [252.173004, 56.0], [254.190094, 22.0], [262.158508, 72.0], [267.1315, 60.0], [270.145599, 51.0], [271.130707, 23.0], [278.147308, 27.0], [280.132294, 15.0], [280.164398, 42.0], [298.177307, 87.0], [324.156189, 227.0], [326.183105, 49.0], [340.147095, 32.0], [342.169403, 999.0], [350.132599, 21.0], [368.189697, 42.0], [386.125702, 18.0], [386.162109, 25.0], [386.19751, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-4-(1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-3-en-2-yl hexopyranoside (delta mass: 20.0065 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F3:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332903", "EXTRACTSCAN": "11364", "SCANS": "11364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kki-9753000000-4d60b73c8734be92235d"}, "peaks": [[57.033699, 58.0], [59.013199, 556.0], [61.953999, 49.0], [67.919899, 49.0], [71.013397, 538.0], [73.028999, 118.0], [85.029198, 131.0], [89.024101, 371.0], [99.008499, 68.0], [101.024101, 495.0], [111.314598, 61.0], [113.024498, 351.0], [129.667694, 58.0], [153.091995, 453.0], [161.045303, 138.0], [172.586304, 58.0], [199.397995, 70.0], [207.139603, 63.0], [225.149796, 999.0], [252.007095, 70.0], [307.936707, 62.0], [319.724792, 71.0], [328.76001, 56.0], [387.201202, 460.0], [387.2453, 67.0], [397.326294, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 272.1626 Da; putative annotation: N/A; putative formula: C14H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332904", "EXTRACTSCAN": "11365", "SCANS": "11365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3i-4927300000-9a5851f230111276ade7"}, "peaks": [[67.795799, 28.0], [71.0131, 411.0], [73.028603, 149.0], [83.0131, 47.0], [85.028603, 198.0], [89.023598, 125.0], [95.013496, 63.0], [101.023499, 423.0], [113.023499, 275.0], [125.023102, 52.0], [159.029099, 73.0], [161.044495, 604.0], [167.755997, 31.0], [173.531799, 266.0], [173.551193, 325.0], [179.055206, 32.0], [207.137802, 82.0], [225.148895, 156.0], [299.990387, 369.0], [300.997711, 406.0], [302.002502, 69.0], [387.201691, 999.0], [388.204498, 147.0], [433.04071, 346.0], [433.207001, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 163.0595 Da; putative annotation: N/A; putative formula: C4H9N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:5553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332905", "EXTRACTSCAN": "11366", "SCANS": "11366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9980000000-45969ca30ab80186ea56"}, "peaks": [[59.012299, 144.0], [74.023102, 71.0], [78.957397, 34.0], [79.955597, 17.0], [80.9151, 60.0], [80.963402, 14.0], [87.007202, 65.0], [88.002602, 24.0], [88.038803, 144.0], [89.022797, 959.0], [96.958801, 19.0], [98.023003, 19.0], [99.923698, 17.0], [101.922997, 19.0], [102.945503, 108.0], [103.918503, 14.0], [116.927002, 16.0], [118.9403, 16.0], [120.956001, 30.0], [121.027702, 19.0], [123.004898, 24.0], [124.005798, 43.0], [126.000298, 158.0], [128.033798, 20.0], [129.016998, 30.0], [138.015503, 55.0], [141.015594, 16.0], [150.015396, 161.0], [155.7686, 16.0], [167.951004, 18.0], [168.025604, 131.0], [169.989502, 63.0], [170.0047, 22.0], [170.042007, 35.0], [170.080002, 135.0], [171.025696, 255.0], [171.064407, 18.0], [171.100998, 38.0], [171.136505, 38.0], [177.050598, 22.0], [179.0672, 22.0], [191.951508, 45.0], [206.077896, 50.0], [208.093796, 196.0], [208.987396, 56.0], [219.844193, 16.0], [234.073395, 116.0], [237.946503, 17.0], [251.970993, 27.0], [252.084106, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 68.9504 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_I:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332906", "EXTRACTSCAN": "11367", "SCANS": "11367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0590000000-36912542120ce7b61e82"}, "peaks": [[54.7598, 11.0], [66.545403, 14.0], [71.365097, 12.0], [72.992599, 24.0], [92.995598, 28.0], [110.949898, 15.0], [112.270599, 14.0], [115.627899, 16.0], [116.050903, 32.0], [142.066696, 31.0], [142.992905, 31.0], [149.002197, 16.0], [158.061203, 209.0], [158.952103, 17.0], [159.065002, 31.0], [169.008499, 236.0], [174.776703, 14.0], [180.042892, 17.0], [185.005905, 15.0], [186.056305, 105.0], [187.058304, 15.0], [189.014694, 98.0], [192.992203, 23.0], [204.066803, 999.0], [205.070694, 215.0], [208.984497, 66.0], [209.020706, 23.0], [212.999496, 22.0], [226.048706, 110.0], [227.052704, 20.0], [273.019287, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 134.037 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:11399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332907", "EXTRACTSCAN": "11368", "SCANS": "11368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1903000000-7c2e7721a8c71c73d3fd"}, "peaks": [[57.034302, 35.0], [59.013901, 21.0], [65.003304, 34.0], [69.309097, 21.0], [70.562599, 58.0], [78.959297, 21.0], [81.0345, 156.0], [83.013901, 115.0], [93.034103, 31.0], [102.568703, 18.0], [103.920601, 32.0], [105.538101, 21.0], [107.013702, 24.0], [119.0504, 101.0], [121.029602, 30.0], [123.045197, 397.0], [125.0243, 195.0], [131.162704, 19.0], [138.869293, 19.0], [147.0448, 188.0], [151.003799, 28.0], [157.360397, 20.0], [165.020004, 35.0], [167.034805, 999.0], [168.038605, 79.0], [179.033905, 23.0], [189.251205, 27.0], [215.071701, 38.0], [229.013504, 21.0], [240.990204, 32.0], [299.057007, 36.0], [300.998413, 279.0], [301.071503, 647.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 346.3082 Da; putative annotation: N/A; putative formula: C21H38N4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_27:scan:1400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332908", "EXTRACTSCAN": "11369", "SCANS": "11369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9600020000-a614fd8deb0580483f0f"}, "peaks": [[55.017502, 36.0], [57.0331, 43.0], [59.012402, 396.0], [69.032898, 13.0], [71.012398, 999.0], [72.991501, 22.0], [73.028, 409.0], [75.007202, 20.0], [83.012299, 115.0], [85.028, 445.0], [85.999702, 12.0], [87.007301, 29.0], [89.022903, 259.0], [95.012398, 90.0], [97.028, 34.0], [99.007401, 162.0], [101.023003, 885.0], [111.007401, 62.0], [113.023003, 636.0], [119.033699, 123.0], [125.023102, 37.0], [129.017807, 38.0], [131.033096, 11.0], [143.033997, 49.0], [159.028702, 128.0], [161.044403, 389.0], [179.054794, 19.0], [205.034607, 21.0], [299.258301, 15.0], [303.329407, 10.0], [345.3013, 165.0], [507.35321, 922.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 392.314 Da; putative annotation: N/A; putative formula: C22H40N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_27:scan:1405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332909", "EXTRACTSCAN": "11370", "SCANS": "11370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9800020000-785376e16658b4d02d39"}, "peaks": [[55.017399, 32.0], [57.033001, 17.0], [59.012299, 340.0], [59.015099, 23.0], [69.032898, 22.0], [71.012199, 999.0], [71.586403, 11.0], [72.991699, 19.0], [73.027901, 323.0], [75.007103, 20.0], [83.012199, 109.0], [85.027901, 399.0], [87.007103, 23.0], [89.022797, 326.0], [91.250801, 11.0], [95.012199, 66.0], [97.027901, 31.0], [99.007301, 147.0], [101.022903, 900.0], [111.007301, 81.0], [113.022903, 656.0], [113.846397, 12.0], [119.0336, 125.0], [120.309097, 12.0], [125.023102, 45.0], [129.017807, 48.0], [131.0336, 26.0], [135.035904, 12.0], [135.972198, 14.0], [141.018005, 11.0], [143.0336, 71.0], [153.253601, 12.0], [159.028702, 152.0], [161.044403, 494.0], [173.384399, 12.0], [205.035294, 14.0], [299.259094, 14.0], [343.938385, 15.0], [345.301086, 123.0], [507.353394, 798.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 792.357 Da; putative annotation: N/A; putative formula: C46H48N8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12b:scan:16378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332910", "EXTRACTSCAN": "11371", "SCANS": "11371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-4900000000-4c14b4d1f3955c938029"}, "peaks": [[71.012199, 243.0], [72.991402, 677.0], [73.027802, 37.0], [75.007103, 69.0], [80.090401, 15.0], [85.027802, 323.0], [87.007301, 50.0], [89.022697, 93.0], [95.012199, 73.0], [99.007202, 41.0], [101.022903, 145.0], [103.002098, 172.0], [105.017799, 279.0], [113.014801, 26.0], [113.022903, 999.0], [113.031097, 20.0], [114.026299, 24.0], [116.981598, 24.0], [129.018097, 47.0], [131.033707, 106.0], [133.013, 58.0], [146.750702, 17.0], [157.013596, 48.0], [161.007706, 205.0], [163.023605, 25.0], [175.024094, 168.0], [193.034302, 788.0], [245.307404, 23.0], [249.024902, 39.0], [375.858307, 19.0], [404.039886, 20.0], [423.286591, 23.0], [446.8414, 17.0], [487.343689, 19.0], [491.026001, 18.0], [650.535583, 19.0], [823.378479, 273.0], [825.405579, 19.0], [879.360107, 30.0], [966.184509, 21.0], [985.386475, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 548.117 Da; putative annotation: N/A; putative formula: C31H16N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN24b:scan:5924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332911", "EXTRACTSCAN": "11372", "SCANS": "11372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-288ebeab24dcf8f77866"}, "peaks": [[72.991302, 24.0], [85.027802, 227.0], [101.022697, 12.0], [111.007202, 999.0], [129.017807, 91.0], [135.043701, 18.0], [147.028793, 16.0], [154.997192, 209.0], [173.007904, 641.0], [179.033798, 57.0], [191.018707, 414.0], [209.0289, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 198.0298 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-B-CC:scan:1659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332912", "EXTRACTSCAN": "11373", "SCANS": "11373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-6914000000-fba70bb541da3d93c1fa"}, "peaks": [[55.307701, 102.0], [59.012001, 194.0], [71.012199, 115.0], [87.007301, 98.0], [89.022903, 529.0], [92.1101, 220.0], [101.022903, 307.0], [101.752197, 123.0], [113.022499, 149.0], [119.0336, 279.0], [151.059998, 325.0], [161.045197, 104.0], [171.254898, 105.0], [179.055298, 341.0], [180.923004, 115.0], [242.316696, 104.0], [246.752594, 103.0], [313.114197, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 129.0787 Da; putative annotation: N/A; putative formula: C6H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332913", "EXTRACTSCAN": "11374", "SCANS": "11374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-2930000000-a7067eeb55cb74a6a924"}, "peaks": [[56.270802, 23.0], [57.9575, 28.0], [69.944901, 114.0], [94.022903, 37.0], [94.028503, 620.0], [96.777802, 27.0], [98.831802, 23.0], [101.113403, 23.0], [107.396698, 24.0], [120.043999, 144.0], [122.023003, 74.0], [124.0392, 135.0], [136.039001, 296.0], [138.054703, 833.0], [147.622101, 24.0], [152.033493, 39.0], [166.049896, 180.0], [168.065399, 999.0], [216.586105, 27.0], [223.108597, 45.0], [293.662506, 31.0], [297.110107, 91.0], [297.144592, 786.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 700.4983 Da; putative annotation: N/A; putative formula: C46H69O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.544000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:14241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332914", "EXTRACTSCAN": "11375", "SCANS": "11375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbi-7960000000-ea016bff73068bf316a2"}, "peaks": [[60.015701, 51.0], [71.012299, 807.0], [72.015701, 51.0], [72.991699, 34.0], [73.027901, 199.0], [78.957497, 279.0], [83.012299, 64.0], [85.027802, 136.0], [87.007202, 183.0], [89.022797, 999.0], [90.0261, 64.0], [95.012299, 46.0], [96.968002, 62.0], [97.027802, 79.0], [99.006897, 36.0], [101.022697, 915.0], [102.026001, 67.0], [113.022697, 402.0], [114.026199, 47.0], [119.033096, 255.0], [125.022499, 89.0], [131.033005, 65.0], [141.015305, 191.0], [143.033096, 325.0], [144.036407, 46.0], [149.043503, 30.0], [152.993896, 223.0], [161.043701, 334.0], [162.046906, 56.0], [179.054306, 551.0], [180.057404, 102.0], [221.064804, 593.0], [222.068497, 108.0], [222.999298, 91.0], [241.010101, 401.0], [245.065399, 32.0], [255.231003, 29.0], [259.020294, 30.0], [263.075897, 105.0], [264.078796, 39.0], [279.230713, 520.0], [280.262695, 35.0], [281.242401, 53.0], [283.262085, 495.0], [297.037689, 34.0], [419.25531, 74.0], [537.502625, 36.0], [581.308716, 34.0], [699.559082, 102.0], [861.560913, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 182.0133 Da; putative annotation: N/A; putative formula: C8H7O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:10280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332915", "EXTRACTSCAN": "11376", "SCANS": "11376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0309100000-98115636bf5affd678a8"}, "peaks": [[59.581402, 51.0], [70.330498, 58.0], [71.532997, 52.0], [85.882004, 60.0], [101.752899, 64.0], [129.544006, 69.0], [132.969101, 78.0], [137.401901, 62.0], [145.029999, 99.0], [151.003906, 188.0], [169.014206, 119.0], [178.999603, 75.0], [187.441299, 71.0], [191.799301, 69.0], [204.616898, 83.0], [209.822296, 70.0], [268.457397, 67.0], [300.027405, 999.0], [301.035187, 838.0], [302.038208, 139.0], [339.667786, 74.0], [463.089813, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 149.0536 Da; putative annotation: N/A; putative formula: C4H12N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332916", "EXTRACTSCAN": "11377", "SCANS": "11377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4689000000-83540f06758dcfaa6285"}, "peaks": [[57.033901, 15.0], [59.013199, 40.0], [71.013298, 31.0], [83.049797, 353.0], [89.024101, 57.0], [109.029404, 98.0], [121.029404, 423.0], [122.032799, 12.0], [147.045105, 124.0], [179.071198, 100.0], [205.086807, 930.0], [206.090195, 52.0], [217.086899, 17.0], [327.123688, 999.0], [328.127014, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308154 Gallic acid (delta mass: 159.0491 Da; putative annotation: N/A; putative formula: C5H11N3O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:5830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332917", "EXTRACTSCAN": "11378", "SCANS": "11378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-1901000000-3becac587fa4dcfb87d7"}, "peaks": [[52.3032, 24.0], [53.713699, 23.0], [59.313702, 28.0], [59.465599, 24.0], [63.045799, 24.0], [73.0289, 79.0], [80.992104, 28.0], [81.034203, 37.0], [82.253899, 24.0], [83.049896, 53.0], [84.0532, 44.0], [93.034203, 322.0], [93.036797, 26.0], [94.037804, 116.0], [95.038597, 42.0], [95.041199, 64.0], [96.653397, 25.0], [98.607803, 26.0], [105.654198, 26.0], [105.864502, 23.0], [109.312401, 27.0], [111.045097, 225.0], [112.048599, 67.0], [113.049301, 50.0], [118.971901, 29.0], [121.029503, 352.0], [123.009003, 62.0], [124.016403, 42.0], [125.0243, 520.0], [126.027603, 225.0], [127.028297, 201.0], [137.024597, 121.0], [138.027802, 48.0], [155.0354, 67.0], [156.038101, 43.0], [157.039597, 53.0], [168.006607, 108.0], [169.014297, 999.0], [170.011002, 128.0], [170.017899, 577.0], [170.645798, 31.0], [171.018494, 791.0], [172.0215, 185.0], [173.045807, 103.0], [180.2155, 28.0], [180.814804, 27.0], [193.929596, 38.0], [229.223907, 29.0], [327.061615, 672.0], [328.064209, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 620.216 Da; putative annotation: N/A; putative formula: C29H40N4O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G9_252:scan:206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332918", "EXTRACTSCAN": "11379", "SCANS": "11379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9713600000-d810bb88ee2232ff75ff"}, "peaks": [[59.013199, 747.0], [59.016102, 85.0], [71.013199, 425.0], [85.029198, 133.0], [87.258797, 75.0], [87.420097, 67.0], [89.0243, 546.0], [91.893402, 71.0], [101.024399, 406.0], [101.261803, 62.0], [104.576302, 82.0], [113.024498, 235.0], [119.035202, 326.0], [133.051498, 79.0], [146.535202, 68.0], [151.061203, 200.0], [161.045105, 78.0], [179.055801, 150.0], [207.124603, 70.0], [218.632996, 64.0], [221.065796, 67.0], [295.104004, 198.0], [313.114014, 848.0], [320.035889, 69.0], [457.157013, 999.0], [475.165009, 537.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 694.2169 Da; putative annotation: N/A; putative formula: C30H40N4O11P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097025_n:scan:157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332919", "EXTRACTSCAN": "11380", "SCANS": "11380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fj1-9713010000-f264f07f025b7a303e54"}, "peaks": [[56.762699, 151.0], [59.012299, 342.0], [71.012299, 475.0], [89.022903, 935.0], [90.186897, 265.0], [92.363701, 203.0], [95.494003, 202.0], [96.958504, 655.0], [101.022797, 755.0], [113.023003, 373.0], [115.636703, 194.0], [119.033897, 305.0], [179.055099, 999.0], [221.067398, 439.0], [358.292786, 231.0], [372.209808, 210.0], [383.120514, 757.0], [439.712006, 216.0], [526.433472, 186.0], [599.513611, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-3-(4-Hydroxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 237.0973 Da; putative annotation: N/A; putative formula: C8H11N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:6689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332920", "EXTRACTSCAN": "11381", "SCANS": "11381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-c6eded411a8322e452ea"}, "peaks": [[88.040802, 69.0], [147.044205, 33.0], [164.072205, 18.0], [171.076096, 12.0], [192.102402, 12.0], [235.339294, 14.0], [236.092194, 999.0], [429.179901, 48.0], [435.221008, 12.0], [473.196991, 18.0], [473.224213, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 778.4529 Da; putative annotation: N/A; putative formula: C44H58N8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.488000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:7267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332921", "EXTRACTSCAN": "11382", "SCANS": "11382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-5900000010-2b238435ccf7295190b6"}, "peaks": [[71.012299, 302.0], [72.9916, 774.0], [73.028, 64.0], [75.007202, 139.0], [83.012299, 25.0], [85.023003, 26.0], [85.028, 339.0], [87.007301, 29.0], [87.589401, 15.0], [89.023003, 174.0], [92.110001, 69.0], [95.012398, 61.0], [99.007301, 73.0], [101.023003, 224.0], [103.002296, 214.0], [113.0112, 18.0], [113.0149, 24.0], [113.023003, 999.0], [113.031303, 23.0], [119.033501, 31.0], [129.017899, 57.0], [130.997299, 95.0], [131.0336, 98.0], [133.013107, 70.0], [157.013306, 44.0], [161.007996, 134.0], [161.044296, 48.0], [163.023697, 24.0], [175.023804, 190.0], [177.040405, 15.0], [193.034607, 946.0], [351.388214, 16.0], [399.240509, 37.0], [454.121704, 16.0], [471.348389, 35.0], [501.323486, 23.0], [505.013489, 15.0], [560.841125, 17.0], [585.380615, 21.0], [657.410828, 16.0], [663.375488, 23.0], [668.235596, 19.0], [779.006592, 19.0], [809.4328, 149.0], [811.451904, 20.0], [839.407776, 228.0], [886.458313, 18.0], [903.495178, 16.0], [965.268188, 17.0], [971.417419, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-NORMETANEPHRINE (delta mass: 79.4177 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S021:scan:4048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332922", "EXTRACTSCAN": "11383", "SCANS": "11383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-0970000000-d9f3824728c351e6a038"}, "peaks": [[121.029503, 269.0], [122.035698, 98.0], [124.014, 50.0], [149.050903, 999.0], [164.070694, 228.0], [182.080902, 299.0], [183.091202, 181.0], [190.069, 61.0], [203.005707, 254.0], [258.100006, 644.0], [258.985901, 359.0], [261.103912, 326.0], [261.110901, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_56:scan:978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332923", "EXTRACTSCAN": "11384", "SCANS": "11384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0538292000-27027a45e731446a81b6"}, "peaks": [[143.036697, 536.0], [161.038696, 536.0], [161.040802, 658.0], [161.042801, 403.0], [161.042801, 569.0], [161.272705, 195.0], [162.020203, 336.0], [162.054596, 504.0], [179.053497, 509.0], [281.080109, 999.0], [281.08551, 403.0], [281.088104, 690.0], [282.0961, 709.0], [341.105194, 631.0], [341.108185, 341.0], [341.108185, 382.0], [341.108185, 449.0], [341.111115, 249.0], [341.111115, 390.0], [341.114014, 263.0], [341.114014, 523.0], [341.375305, 222.0], [342.283112, 214.0], [383.111908, 758.0], [383.118103, 604.0], [383.121185, 395.0], [383.121185, 550.0], [383.143005, 363.0], [425.132507, 309.0], [425.135803, 395.0], [443.159393, 322.0], [444.150085, 490.0], [503.161285, 403.0], [503.161285, 985.0], [545.157104, 314.0], [545.160828, 476.0], [545.16449, 376.0], [545.171875, 336.0], [545.175598, 322.0], [545.179321, 368.0], [545.186829, 476.0], [546.137024, 555.0], [546.174072, 495.0], [587.186707, 563.0], [587.190613, 517.0], [588.014893, 355.0], [588.192078, 268.0], [665.212708, 671.0], [665.216797, 577.0], [679.1745, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332924", "EXTRACTSCAN": "11385", "SCANS": "11385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6910000000-31fac220dbce412b11c3"}, "peaks": [[50.5732, 17.0], [59.0126, 186.0], [59.306301, 17.0], [71.012604, 310.0], [71.014702, 23.0], [72.205498, 24.0], [73.028297, 45.0], [78.957901, 23.0], [83.012604, 37.0], [85.028297, 207.0], [87.007599, 29.0], [89.023201, 390.0], [90.341904, 17.0], [95.012703, 108.0], [97.5439, 20.0], [98.619003, 21.0], [99.007599, 27.0], [99.044098, 16.0], [101.0233, 157.0], [113.023201, 999.0], [119.033997, 85.0], [125.023399, 38.0], [127.038902, 18.0], [130.150803, 18.0], [131.033798, 98.0], [143.033997, 84.0], [145.050003, 26.0], [149.044601, 57.0], [161.044693, 349.0], [162.043396, 20.0], [162.232498, 17.0], [179.055298, 98.0], [191.054993, 30.0], [216.322495, 315.0], [216.336105, 43.0], [221.066696, 35.0], [285.81131, 23.0], [325.113708, 21.0], [428.150696, 23.0], [457.157715, 57.0], [501.67749, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 220.0735 Da; putative annotation: N/A; putative formula: C9H16O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_24LM_BESC-307-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run80:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332925", "EXTRACTSCAN": "11386", "SCANS": "11386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-8923300000-9d4245bb51a8a16c490e"}, "peaks": [[56.105301, 66.0], [59.013199, 373.0], [71.013397, 624.0], [73.029099, 124.0], [76.156097, 72.0], [83.013496, 83.0], [85.029099, 129.0], [86.007896, 62.0], [89.0242, 387.0], [93.0345, 170.0], [101.0242, 510.0], [103.0401, 394.0], [113.024101, 87.0], [119.035004, 205.0], [125.0243, 353.0], [145.051605, 93.0], [163.060699, 453.0], [192.560303, 92.0], [195.066101, 106.0], [226.968903, 68.0], [239.092697, 84.0], [247.081497, 173.0], [269.103394, 213.0], [295.467194, 79.0], [307.10321, 752.0], [319.67511, 91.0], [401.144104, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 90.0313 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332926", "EXTRACTSCAN": "11387", "SCANS": "11387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3910000000-0adb2dfe1a07b115e44d"}, "peaks": [[55.017399, 11.0], [57.0331, 11.0], [59.012299, 165.0], [71.012299, 185.0], [73.027901, 90.0], [85.027901, 110.0], [89.022903, 71.0], [91.038696, 12.0], [97.028, 31.0], [99.007301, 11.0], [101.022903, 380.0], [103.038498, 18.0], [110.9245, 24.0], [113.022903, 67.0], [115.038498, 28.0], [121.049202, 10.0], [127.038696, 17.0], [131.033493, 36.0], [138.919601, 112.0], [145.049103, 18.0], [161.044403, 41.0], [163.059906, 999.0], [253.092697, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 162.0558 Da; putative annotation: N/A; putative formula: C5H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ga.ve._2-A,5_01_16862:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332927", "EXTRACTSCAN": "11388", "SCANS": "11388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0931000000-ce382334e4ec0979e7db"}, "peaks": [[61.0205, 44.0], [71.802101, 36.0], [73.264503, 36.0], [105.593201, 41.0], [115.178101, 34.0], [122.027496, 68.0], [133.449997, 56.0], [134.032196, 115.0], [135.039795, 152.0], [145.100296, 61.0], [166.024704, 41.0], [167.024399, 78.0], [178.024597, 71.0], [178.979797, 36.0], [179.0327, 63.0], [186.778793, 52.0], [191.019394, 39.0], [192.963196, 64.0], [193.047699, 999.0], [193.876694, 41.0], [194.051102, 97.0], [194.818695, 42.0], [201.026596, 61.0], [208.383194, 56.0], [213.996704, 42.0], [218.0383, 36.0], [220.606094, 63.0], [221.092804, 66.0], [222.580902, 39.0], [231.884796, 34.0], [233.102905, 98.0], [261.070099, 47.0], [266.967194, 61.0], [282.586792, 64.0], [291.592194, 39.0], [295.149902, 51.0], [304.227295, 59.0], [311.085114, 73.0], [322.759094, 34.0], [347.317291, 37.0], [354.079407, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 88.0249 Da; putative annotation: N/A; putative formula: C2H4N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Al.pr._1-E,4_01_16860:scan:680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332928", "EXTRACTSCAN": "11389", "SCANS": "11389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-39c177cb25db163bb3a2"}, "peaks": [[134.036407, 185.0], [135.038803, 18.0], [149.060394, 124.0], [150.060593, 10.0], [178.026306, 239.0], [179.028305, 20.0], [193.048706, 999.0], [194.0513, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU093753 Daidzein (delta mass: 254.0578 Da; putative annotation: N/A; putative formula: C15H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_501:scan:7348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332929", "EXTRACTSCAN": "11390", "SCANS": "11390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-fb186bbb93fc91659466"}, "peaks": [[63.023602, 24.0], [65.002899, 16.0], [91.909698, 15.0], [143.0504, 16.0], [145.029694, 11.0], [181.066101, 10.0], [209.060898, 26.0], [253.050705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 260.1164 Da; putative annotation: N/A; putative formula: C14H16N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:1907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332930", "EXTRACTSCAN": "11391", "SCANS": "11391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lya-9610000000-d5f9ba213e8d2405ebd0"}, "peaks": [[57.0331, 149.0], [59.012501, 588.0], [60.511501, 69.0], [67.306999, 68.0], [71.012398, 348.0], [72.991501, 92.0], [75.007202, 257.0], [85.028099, 828.0], [87.007401, 241.0], [88.474297, 79.0], [89.023102, 118.0], [95.012398, 287.0], [99.007401, 374.0], [103.002197, 86.0], [113.023102, 734.0], [117.017799, 188.0], [125.034698, 128.0], [153.065796, 999.0], [158.375397, 88.0], [175.024002, 105.0], [179.034607, 233.0], [259.108795, 465.0], [311.259186, 94.0], [435.139191, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 128.0474 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_17:scan:392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332931", "EXTRACTSCAN": "11392", "SCANS": "11392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9611000000-e85e431bac91a196342b"}, "peaks": [[57.033699, 87.0], [59.012901, 999.0], [63.290901, 67.0], [69.033501, 127.0], [69.561798, 60.0], [71.012802, 522.0], [72.991997, 120.0], [73.028503, 203.0], [75.008003, 89.0], [78.958, 102.0], [80.964104, 116.0], [81.033401, 65.0], [83.013, 151.0], [85.028397, 299.0], [87.007599, 144.0], [89.023499, 437.0], [90.1586, 62.0], [96.969101, 61.0], [97.0289, 81.0], [99.0438, 70.0], [101.023399, 449.0], [103.039299, 117.0], [111.007896, 102.0], [111.044502, 97.0], [111.814003, 67.0], [113.023499, 152.0], [113.059898, 501.0], [122.061401, 99.0], [125.023697, 95.0], [127.0392, 181.0], [134.058807, 77.0], [136.584702, 86.0], [152.728195, 71.0], [157.050003, 191.0], [161.097107, 69.0], [163.060394, 311.0], [168.938004, 77.0], [177.077698, 84.0], [222.038498, 132.0], [222.061005, 266.0], [265.118195, 113.0], [309.072205, 79.0], [309.1073, 554.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 274.1201 Da; putative annotation: N/A; putative formula: C16H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332932", "EXTRACTSCAN": "11393", "SCANS": "11393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9830000000-efa4921bda30c8809ae9"}, "peaks": [[55.017399, 72.0], [57.0331, 64.0], [59.012501, 625.0], [71.012398, 999.0], [72.991699, 209.0], [73.028198, 239.0], [75.007401, 279.0], [83.012398, 85.0], [85.028099, 473.0], [87.002296, 53.0], [87.007103, 99.0], [88.986504, 161.0], [89.023003, 703.0], [95.012199, 57.0], [99.007103, 163.0], [101.023003, 770.0], [109.028198, 88.0], [113.023102, 627.0], [116.070702, 207.0], [119.0336, 237.0], [125.023003, 73.0], [133.028503, 81.0], [135.027893, 66.0], [135.043793, 469.0], [143.033707, 56.0], [145.028595, 56.0], [154.022507, 57.0], [158.036804, 89.0], [159.044296, 161.0], [160.0159, 58.0], [161.023499, 256.0], [161.044296, 297.0], [169.133606, 59.0], [175.039001, 115.0], [179.034195, 104.0], [181.751007, 54.0], [193.049606, 61.0], [197.044495, 60.0], [197.095993, 126.0], [209.095306, 279.0], [213.123398, 119.0], [227.108093, 375.0], [229.061203, 426.0], [245.117706, 163.0], [249.0625, 93.0], [267.07251, 126.0], [291.019409, 54.0], [407.187805, 60.0], [409.015686, 58.0], [453.232697, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 134.0453 Da; putative annotation: N/A; putative formula: C3H2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332933", "EXTRACTSCAN": "11394", "SCANS": "11394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-f8f0302ba8452496e220"}, "peaks": [[121.028198, 16.0], [133.028198, 31.0], [134.036102, 50.0], [135.0439, 168.0], [137.023193, 68.0], [139.039001, 16.0], [161.0233, 122.0], [165.091095, 217.0], [178.026398, 24.0], [192.042297, 11.0], [193.049805, 999.0], [327.056213, 18.0], [327.081787, 17.0], [327.217102, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU091851 tert-Butyl 4-hydroxybenzoate (delta mass: 194.1994 Da; putative annotation: N/A; putative formula: C14H26)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H3_128:scan:2156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332934", "EXTRACTSCAN": "11395", "SCANS": "11395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-5779feb856e38f960b14"}, "peaks": [[71.049599, 12.0], [75.008003, 11.0], [92.026299, 66.0], [93.034103, 60.0], [95.013298, 47.0], [102.055702, 184.0], [108.0215, 55.0], [123.008301, 11.0], [136.016495, 78.0], [137.024399, 22.0], [193.086899, 999.0], [283.275208, 17.0], [343.295013, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 376.0787 Da; putative annotation: N/A; putative formula: C12H17N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332935", "EXTRACTSCAN": "11396", "SCANS": "11396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikj-5900000000-bc10edff14d1801e512d"}, "peaks": [[71.012398, 652.0], [71.015999, 56.0], [72.9916, 57.0], [73.028, 317.0], [75.007301, 199.0], [78.957603, 141.0], [83.012299, 160.0], [85.028198, 229.0], [87.007301, 438.0], [89.023003, 857.0], [95.012398, 111.0], [96.968201, 605.0], [97.028099, 312.0], [99.007401, 575.0], [101.023102, 985.0], [111.007599, 210.0], [113.023003, 642.0], [115.038803, 83.0], [117.017601, 70.0], [119.033798, 272.0], [123.007202, 68.0], [125.023003, 60.0], [129.017899, 237.0], [130.3479, 30.0], [131.033905, 91.0], [139.001801, 33.0], [141.018097, 640.0], [143.033707, 200.0], [145.654999, 29.0], [155.034103, 51.0], [157.013397, 38.0], [159.016006, 54.0], [159.028793, 779.0], [161.044495, 999.0], [171.029007, 33.0], [176.934998, 67.0], [177.039597, 142.0], [179.055099, 810.0], [194.945694, 73.0], [195.050201, 603.0], [221.066299, 479.0], [259.242188, 31.0], [263.077515, 110.0], [279.070007, 33.0], [281.087189, 43.0], [321.081787, 51.0], [339.091492, 50.0], [341.109497, 123.0], [439.082794, 46.0], [537.12323, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 418.1472 Da; putative annotation: N/A; putative formula: C16H22N10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:1798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332936", "EXTRACTSCAN": "11397", "SCANS": "11397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9500140000-0db80769b27ff73cef8a"}, "peaks": [[59.012402, 459.0], [61.041401, 159.0], [64.648003, 175.0], [71.012604, 762.0], [85.028503, 172.0], [89.023003, 221.0], [98.069901, 148.0], [101.023201, 282.0], [103.571198, 182.0], [104.272003, 157.0], [113.023201, 324.0], [123.429901, 158.0], [179.054596, 277.0], [309.725891, 179.0], [430.052185, 171.0], [483.919495, 200.0], [551.195984, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 606.2009 Da; putative annotation: N/A; putative formula: C28H30N8O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-1-442-3a-S_IR02__104:scan:5925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332937", "EXTRACTSCAN": "11398", "SCANS": "11398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4800000900-09083785773cdf3970a5"}, "peaks": [[56.5984, 12.0], [59.012199, 23.0], [71.012398, 118.0], [72.991798, 96.0], [73.028, 55.0], [85.028, 115.0], [95.012199, 32.0], [99.007401, 33.0], [101.023003, 45.0], [112.630798, 15.0], [113.023102, 245.0], [115.001999, 36.0], [129.017899, 77.0], [131.0336, 158.0], [138.559799, 13.0], [157.013306, 68.0], [161.044205, 14.0], [175.023804, 343.0], [240.958496, 14.0], [395.713898, 16.0], [778.319702, 16.0], [781.226624, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 184.0371 Da; putative annotation: N/A; putative formula: C8H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:1081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332938", "EXTRACTSCAN": "11399", "SCANS": "11399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-3932400000-3a80c499aea34024dc63"}, "peaks": [[71.013802, 130.0], [73.029602, 19.0], [81.034599, 15.0], [83.013901, 24.0], [83.050301, 226.0], [85.029503, 49.0], [85.469398, 14.0], [87.008797, 26.0], [87.1744, 13.0], [89.024399, 233.0], [93.034599, 77.0], [95.013702, 22.0], [95.094398, 13.0], [101.024498, 193.0], [109.029602, 122.0], [111.045303, 609.0], [113.024498, 205.0], [119.035103, 98.0], [127.0401, 26.0], [131.035202, 21.0], [135.045105, 27.0], [137.024506, 94.0], [139.037994, 17.0], [143.035004, 54.0], [146.498199, 13.0], [152.011795, 15.0], [155.035095, 117.0], [161.045593, 59.0], [165.056, 22.0], [173.498199, 63.0], [175.060806, 14.0], [179.056198, 131.0], [180.042801, 17.0], [195.065903, 30.0], [197.044098, 34.0], [201.615097, 13.0], [202.078796, 591.0], [202.095993, 40.0], [202.101105, 59.0], [202.114105, 22.0], [219.082108, 13.0], [263.076599, 24.0], [299.077301, 24.0], [315.071899, 27.0], [317.087585, 14.0], [323.098206, 118.0], [341.108795, 401.0], [341.132202, 23.0], [479.099396, 22.0], [479.140411, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 458.3033 Da; putative annotation: N/A; putative formula: C28H42O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097026_n:scan:1748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332939", "EXTRACTSCAN": "11400", "SCANS": "11400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9830000000-6676e211ce2f73985d46"}, "peaks": [[50.595501, 170.0], [52.615601, 189.0], [57.014801, 205.0], [59.012199, 999.0], [59.517899, 187.0], [71.012398, 424.0], [85.033897, 202.0], [89.022797, 881.0], [96.743202, 227.0], [101.023003, 584.0], [110.707298, 230.0], [112.446503, 226.0], [119.033401, 426.0], [125.096298, 287.0], [127.0755, 216.0], [149.043793, 262.0], [165.440201, 232.0], [179.055603, 446.0], [195.062897, 473.0], [205.202499, 263.0], [209.078903, 711.0], [230.832397, 281.0], [341.180298, 233.0], [601.018677, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 426.3507 Da; putative annotation: N/A; putative formula: C29H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097157_n:scan:2390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332940", "EXTRACTSCAN": "11401", "SCANS": "11401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-9500201000-39236cce772d044676c8"}, "peaks": [[56.4734, 167.0], [59.012299, 729.0], [71.012299, 481.0], [72.064598, 151.0], [75.007004, 230.0], [77.676102, 157.0], [85.027702, 211.0], [89.022903, 724.0], [96.958801, 275.0], [98.254303, 163.0], [107.329803, 156.0], [108.513702, 159.0], [112.5354, 152.0], [112.984299, 392.0], [113.023003, 427.0], [119.0336, 311.0], [129.183304, 165.0], [176.287094, 195.0], [186.8629, 171.0], [425.343414, 999.0], [605.407104, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096866_n:scan:1874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332941", "EXTRACTSCAN": "11402", "SCANS": "11402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090200000-7c71f4dfe4c970ffbb9f"}, "peaks": [[78.957603, 27.0], [140.0103, 23.0], [196.037292, 82.0], [214.048492, 20.0], [227.201202, 999.0], [424.247314, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 186.0791 Da; putative annotation: Massbank:CE000340 Tryptophan; putative formula: C11H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332942", "EXTRACTSCAN": "11403", "SCANS": "11403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-8970000000-7b306d80727fa5f9b24b"}, "peaks": [[57.033199, 24.0], [59.012501, 297.0], [61.9869, 28.0], [71.012199, 85.0], [72.007599, 78.0], [72.991699, 807.0], [73.027802, 43.0], [74.0233, 74.0], [75.007202, 47.0], [77.206902, 26.0], [85.028198, 125.0], [89.022797, 81.0], [91.797699, 45.0], [94.792297, 31.0], [101.022797, 123.0], [102.293999, 29.0], [103.002296, 133.0], [112.039101, 29.0], [113.023003, 198.0], [113.034798, 24.0], [116.049202, 350.0], [121.686699, 25.0], [130.0858, 194.0], [135.042694, 40.0], [142.064896, 117.0], [157.075699, 55.0], [159.091904, 85.0], [169.076401, 34.0], [177.054398, 58.0], [179.0336, 36.0], [181.848099, 24.0], [181.904404, 26.0], [183.091293, 108.0], [187.107803, 37.0], [188.070999, 37.0], [199.107498, 36.0], [203.061996, 35.0], [203.081604, 999.0], [225.102402, 27.0], [229.119202, 171.0], [241.118103, 50.0], [245.092606, 63.0], [259.129395, 56.0], [299.898987, 25.0], [300.150208, 25.0], [300.518585, 25.0], [300.63681, 26.0], [300.670502, 32.0], [301.073212, 56.0], [379.162292, 24.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 310.1416 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F9:scan:1037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332943", "EXTRACTSCAN": "11404", "SCANS": "11404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k92-3900010000-b7426feb1e6e37676eba"}, "peaks": [[53.501701, 25.0], [59.013199, 133.0], [63.291, 25.0], [71.013298, 232.0], [73.0289, 89.0], [83.013496, 63.0], [85.029198, 127.0], [89.024002, 80.0], [99.008499, 52.0], [101.0242, 245.0], [113.024597, 106.0], [119.0355, 36.0], [121.029404, 100.0], [138.032104, 59.0], [139.041, 38.0], [153.055603, 334.0], [165.092102, 91.0], [170.085495, 30.0], [176.830505, 30.0], [177.040207, 47.0], [181.013596, 37.0], [182.022095, 173.0], [183.030197, 141.0], [197.045502, 999.0], [203.187698, 30.0], [323.643494, 35.0], [463.114197, 41.0], [475.161499, 123.0], [507.187988, 442.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 504.1991 Da; putative annotation: 3-(1-Hydroxy-3-methylbutyl)-6-[2-hydroxy-4-methyl-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]phenoxy]-2-methoxybenzoic acid; putative formula: C26H32O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:9939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332944", "EXTRACTSCAN": "11405", "SCANS": "11405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6910000000-20cb967091336c15721e"}, "peaks": [[59.013, 459.0], [60.388901, 30.0], [61.639702, 32.0], [63.744701, 34.0], [67.547203, 29.0], [71.0131, 388.0], [73.648201, 29.0], [82.428101, 35.0], [83.049599, 166.0], [85.0289, 448.0], [87.008301, 54.0], [89.023903, 999.0], [90.027397, 43.0], [91.914001, 68.0], [95.013702, 36.0], [97.166397, 33.0], [101.024101, 347.0], [101.933098, 32.0], [107.559601, 36.0], [113.0243, 931.0], [114.027802, 45.0], [119.034798, 382.0], [121.029297, 44.0], [125.0242, 89.0], [131.034805, 616.0], [143.035004, 146.0], [143.611603, 38.0], [149.045807, 53.0], [161.045502, 152.0], [169.014206, 124.0], [179.055893, 508.0], [180.059296, 36.0], [181.050507, 69.0], [185.542404, 38.0], [189.091599, 377.0], [193.909103, 37.0], [205.087296, 84.0], [209.118103, 33.0], [281.083801, 35.0], [294.171814, 37.0], [295.134003, 323.0], [296.137909, 55.0], [300.999298, 43.0], [301.389709, 33.0], [309.114105, 53.0], [327.124115, 61.0], [363.086395, 39.0], [365.917389, 34.0], [404.956085, 43.0], [473.161896, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 412.1367 Da; putative annotation: .beta.-D-Glucopyranoside, 4-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutoxy)methyl]phenyl; putative formula: C19H24O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53RM_BESC-56-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run877:scan:4967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332945", "EXTRACTSCAN": "11406", "SCANS": "11406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6760090000-28c158dc2c3e125e2f09"}, "peaks": [[57.034, 83.0], [59.013199, 77.0], [62.002602, 12.0], [71.013298, 123.0], [74.429497, 12.0], [74.610901, 12.0], [81.383003, 13.0], [89.0242, 320.0], [99.044998, 46.0], [101.024498, 121.0], [109.716904, 12.0], [113.0242, 85.0], [119.035004, 130.0], [125.0243, 65.0], [131.035004, 20.0], [143.035004, 30.0], [149.0457, 22.0], [155.270599, 13.0], [159.561203, 15.0], [161.044998, 49.0], [179.056, 268.0], [285.0979, 677.0], [292.429291, 17.0], [327.108887, 30.0], [447.153809, 23.0], [591.192627, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 1304.6394 Da; putative annotation: Pentopyranosyl-(1->6)hexopyranosyl-(1->4)-1-O-((3.beta.,5.Xi.,9.Xi.,18.Xi.)-28-oxo-3-((pentopyranosyl-(1->4)pentopyranosyl-(1->4)-6-deoxyhexopyranosyl)oxy)olean-12-en-28-yl)hexopyranose; putative formula: C63H100O28)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1453.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_13:scan:1852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332946", "EXTRACTSCAN": "11407", "SCANS": "11407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9800000000-bfc13c761d0fffeb28d4"}, "peaks": [[55.017399, 44.0], [57.0331, 26.0], [59.012402, 582.0], [69.033203, 22.0], [71.012398, 999.0], [72.991699, 42.0], [73.028, 184.0], [75.007401, 26.0], [83.012497, 99.0], [85.028, 521.0], [87.007401, 111.0], [89.023003, 822.0], [95.012497, 57.0], [97.028099, 71.0], [99.007401, 115.0], [99.0438, 60.0], [101.023003, 534.0], [109.028, 23.0], [111.007401, 49.0], [113.023102, 857.0], [115.038803, 102.0], [125.022903, 112.0], [127.038902, 227.0], [129.018097, 41.0], [131.033798, 654.0], [137.022903, 21.0], [143.033905, 286.0], [145.049606, 54.0], [149.044495, 135.0], [155.034698, 20.0], [161.044495, 115.0], [173.044296, 75.0], [191.055099, 123.0], [205.070999, 119.0], [215.055496, 106.0], [233.067093, 40.0], [263.076294, 102.0], [277.090302, 26.0], [307.103088, 173.0], [323.098511, 36.0], [337.113892, 131.0], [347.096985, 26.0], [409.134308, 30.0], [439.145813, 27.0], [455.352814, 159.0], [469.156311, 139.0], [571.189026, 31.0], [617.412903, 28.0], [749.441284, 23.0], [772.243713, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 362.0771 Da; putative annotation: N/A; putative formula: C18H14N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_84.39:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332947", "EXTRACTSCAN": "11408", "SCANS": "11408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w5a-1946170400-4a11fca82d66bb2893d4"}, "peaks": [[71.014099, 49.0], [73.030296, 41.0], [89.023399, 86.0], [97.029602, 94.0], [101.025902, 215.0], [113.025703, 74.0], [119.039299, 35.0], [124.012497, 38.0], [131.039993, 47.0], [143.034393, 112.0], [149.042801, 66.0], [161.045593, 809.0], [162.051605, 31.0], [163.047501, 55.0], [179.057297, 440.0], [221.065201, 432.0], [222.060806, 45.0], [223.067093, 53.0], [263.074493, 107.0], [263.090698, 68.0], [281.090393, 169.0], [341.108795, 441.0], [343.121002, 42.0], [381.913696, 29.0], [383.117401, 573.0], [383.161804, 55.0], [384.122498, 66.0], [385.11731, 77.0], [385.142914, 37.0], [425.126007, 229.0], [426.129395, 31.0], [427.153687, 31.0], [443.128113, 67.0], [503.181, 118.0], [545.133179, 35.0], [545.171509, 999.0], [547.138672, 136.0], [547.165771, 35.0], [547.178528, 35.0], [547.19397, 110.0], [587.169922, 110.0], [587.18988, 104.0], [649.328979, 29.0], [667.192383, 29.0], [703.150085, 30.0], [703.198425, 792.0], [703.250183, 40.0], [703.288574, 60.0], [703.366211, 30.0], [703.436523, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 76.0147 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332948", "EXTRACTSCAN": "11409", "SCANS": "11409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7920000000-bbad1f63063704dfa864"}, "peaks": [[58.478001, 93.0], [71.383301, 92.0], [75.008698, 999.0], [89.0242, 180.0], [96.959702, 183.0], [101.0243, 261.0], [103.067703, 101.0], [113.0243, 251.0], [116.719902, 110.0], [119.035301, 150.0], [121.283501, 109.0], [160.940796, 125.0], [161.046402, 209.0], [179.056305, 359.0], [191.136703, 122.0], [221.0681, 157.0], [229.664993, 105.0], [258.903015, 106.0], [269.256805, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 91.955 Da; putative annotation: N/A; putative formula: CO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE60:scan:3550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332949", "EXTRACTSCAN": "11410", "SCANS": "11410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-5900000000-a619c1f666f057a106b6"}, "peaks": [[65.0028, 12.0], [65.0392, 149.0], [67.018501, 56.0], [91.018799, 654.0], [109.029404, 999.0], [135.008698, 220.0], [153.019196, 55.0], [159.044998, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 848.2897 Da; putative annotation: N/A; putative formula: C58H36N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1271.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_BC3_01_3078:scan:402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332950", "EXTRACTSCAN": "11411", "SCANS": "11411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0116900000-249ee6383e8274ee6b28"}, "peaks": [[131.084106, 33.0], [145.067398, 60.0], [158.1996, 12.0], [173.060593, 12.0], [175.088898, 11.0], [177.0905, 66.0], [189.0811, 13.0], [201.051407, 27.0], [203.077698, 21.0], [221.083694, 13.0], [253.123505, 20.0], [263.114502, 11.0], [265.114105, 15.0], [281.119995, 18.0], [291.127106, 10.0], [291.176514, 18.0], [302.109497, 14.0], [307.1651, 21.0], [317.150208, 14.0], [319.135406, 19.0], [323.131897, 36.0], [334.379211, 16.0], [335.165802, 404.0], [336.166107, 27.0], [337.131592, 11.0], [379.154388, 197.0], [380.174194, 25.0], [381.155609, 12.0], [423.145386, 999.0], [424.147614, 151.0], [425.156586, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381078-01!3-[4-hydroxy-5-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(2-oxochromen-7-yl)oxypropanoic acid (delta mass: 534.1369 Da; putative annotation: N/A; putative formula: C38H18N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1067.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_RC3_01_3161:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332951", "EXTRACTSCAN": "11412", "SCANS": "11412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0901010000-5380fd15f78e4839b9fa"}, "peaks": [[119.035698, 19.0], [150.031403, 80.0], [161.024094, 999.0], [162.027206, 26.0], [165.055893, 152.0], [179.056396, 124.0], [194.022598, 14.0], [209.045395, 65.0], [327.108795, 13.0], [371.099609, 140.0], [372.100494, 16.0], [533.130188, 256.0], [534.132996, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (delta mass: 836.2948 Da; putative annotation: N/A; putative formula: C42H52N4O8S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1625.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3116:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332952", "EXTRACTSCAN": "11413", "SCANS": "11413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-0450519600-84432f3a94a1ce14c707"}, "peaks": [[71.016899, 15.0], [83.0466, 12.0], [89.024597, 38.0], [101.025902, 103.0], [107.050598, 33.0], [113.0214, 47.0], [119.0336, 32.0], [133.072693, 26.0], [137.019394, 13.0], [151.077194, 66.0], [161.045197, 11.0], [169.081207, 17.0], [179.052795, 23.0], [193.087799, 23.0], [195.0672, 236.0], [209.082397, 239.0], [211.097595, 31.0], [213.075394, 20.0], [227.0952, 57.0], [245.204102, 12.0], [255.087006, 167.0], [256.087006, 16.0], [282.826813, 12.0], [297.098389, 155.0], [357.113586, 19.0], [358.102905, 11.0], [362.580811, 13.0], [371.379486, 11.0], [375.139404, 28.0], [399.095001, 11.0], [405.140594, 11.0], [405.165985, 14.0], [417.141388, 250.0], [418.139587, 34.0], [419.145813, 11.0], [459.150391, 333.0], [460.158905, 58.0], [567.208618, 88.0], [568.213989, 48.0], [584.503418, 11.0], [585.223877, 44.0], [627.231812, 999.0], [628.239014, 191.0], [629.24939, 30.0], [630.258484, 13.0], [729.271484, 56.0], [789.112122, 11.0], [789.286377, 636.0], [790.287476, 152.0], [1274.683228, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332953", "EXTRACTSCAN": "11414", "SCANS": "11414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5900000000-fb5285ca04df0df17797"}, "peaks": [[50.4991, 45.0], [57.141201, 42.0], [61.533001, 38.0], [61.987801, 58.0], [66.888496, 39.0], [74.024498, 340.0], [80.252998, 40.0], [84.0448, 110.0], [92.927498, 134.0], [98.0242, 151.0], [104.034897, 75.0], [116.035103, 386.0], [132.385605, 46.0], [146.045593, 999.0], [173.462906, 206.0], [212.635406, 39.0], [217.061096, 39.0], [220.040405, 42.0], [228.921906, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 292.1135 Da; putative annotation: N/A; putative formula: C16H20O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:11499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332954", "EXTRACTSCAN": "11415", "SCANS": "11415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-5981000000-b3a3be258ca778f4ecee"}, "peaks": [[58.122299, 49.0], [60.003101, 56.0], [71.641098, 56.0], [83.049797, 412.0], [83.3685, 56.0], [85.028999, 64.0], [85.652298, 60.0], [89.024002, 62.0], [89.675598, 60.0], [91.914001, 190.0], [98.724503, 59.0], [137.060699, 113.0], [153.063293, 77.0], [169.014603, 97.0], [185.118195, 202.0], [187.680298, 65.0], [189.091995, 999.0], [190.095398, 135.0], [209.117905, 66.0], [211.134201, 78.0], [215.334793, 59.0], [223.132095, 109.0], [235.133804, 161.0], [249.110901, 324.0], [253.093399, 152.0], [272.252014, 73.0], [289.180389, 72.0], [295.133392, 579.0], [303.249512, 64.0], [307.191589, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 298.0476 Da; putative annotation: N/A; putative formula: C16H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:10978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332955", "EXTRACTSCAN": "11416", "SCANS": "11416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9714000000-f094691832cc577fb398"}, "peaks": [[51.3442, 74.0], [53.087799, 76.0], [53.265202, 79.0], [58.905998, 72.0], [59.013199, 465.0], [59.207802, 87.0], [59.297699, 81.0], [62.479401, 101.0], [64.294197, 89.0], [71.013496, 333.0], [77.775497, 97.0], [82.773003, 98.0], [86.241203, 91.0], [88.739098, 86.0], [89.0242, 943.0], [89.818398, 105.0], [91.9123, 158.0], [91.914703, 125.0], [92.743896, 85.0], [101.024498, 392.0], [113.024803, 328.0], [119.035103, 174.0], [131.035202, 365.0], [151.003204, 142.0], [154.902206, 108.0], [162.210297, 95.0], [174.9561, 999.0], [187.7061, 103.0], [191.056305, 177.0], [204.770401, 105.0], [213.149796, 177.0], [232.594406, 96.0], [242.943893, 153.0], [300.027588, 757.0], [301.0354, 502.0], [317.666809, 104.0], [327.218811, 116.0], [369.450592, 98.0], [428.011688, 106.0], [447.094788, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 59.0735 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332956", "EXTRACTSCAN": "11417", "SCANS": "11417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9710000000-d657ee5dc47abfbab54a"}, "peaks": [[57.0336, 75.0], [59.009399, 34.0], [59.012798, 917.0], [59.264301, 34.0], [59.856998, 24.0], [61.987499, 59.0], [69.0336, 66.0], [71.012802, 341.0], [72.991997, 40.0], [73.028503, 79.0], [75.007698, 999.0], [75.614899, 26.0], [85.028603, 207.0], [87.007698, 269.0], [89.0233, 185.0], [91.930496, 45.0], [97.028297, 145.0], [99.007698, 577.0], [101.023201, 62.0], [106.023102, 28.0], [107.925499, 28.0], [111.007797, 68.0], [113.023697, 42.0], [116.034401, 59.0], [127.039299, 48.0], [128.070602, 79.0], [129.018402, 953.0], [131.034195, 86.0], [141.0186, 207.0], [145.941803, 25.0], [146.959305, 59.0], [147.417099, 25.0], [147.956802, 111.0], [159.029205, 275.0], [161.972702, 82.0], [163.951294, 33.0], [164.037292, 28.0], [177.022202, 50.0], [177.039795, 978.0], [191.983398, 37.0], [192.067596, 70.0], [195.050995, 89.0], [201.039703, 242.0], [209.036896, 27.0], [219.050507, 52.0], [221.356094, 47.0], [233.958206, 87.0], [235.973495, 35.0], [236.058502, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385729-01_C52H84O22_6-Deoxy-alpha-D-mannopyranosyl-(1->3)-beta-D-xylopyranosyl-(1->4)-6-deoxy-alpha-L-mannopyranosyl-(1->2)-1-O-[(2alpha,3alpha,5xi,6beta,9xi)-2,3,6,23-tetrahydroxy-28-oxoolean-12-en-28-yl]-alpha-L-arabinopyranose (delta mass: 554.2903 Da; putative annotation: N/A; putative formula: C34H42N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1613.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_RA9_01_8358:scan:444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332957", "EXTRACTSCAN": "11418", "SCANS": "11418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1159-7712490000-64e9ac8048496fe1484e"}, "peaks": [[71.015999, 19.0], [85.030998, 63.0], [101.022797, 38.0], [104.427803, 27.0], [113.025101, 334.0], [119.032997, 37.0], [127.039497, 61.0], [131.036301, 241.0], [132.035294, 19.0], [143.037506, 61.0], [145.050903, 52.0], [149.043701, 30.0], [157.048096, 19.0], [161.039307, 28.0], [163.063995, 108.0], [173.045303, 44.0], [191.057007, 31.0], [205.073395, 103.0], [215.0569, 21.0], [274.226196, 18.0], [277.101196, 75.0], [295.108185, 33.0], [301.089203, 18.0], [335.099609, 19.0], [337.115295, 180.0], [338.11911, 24.0], [364.139587, 19.0], [381.143402, 48.0], [382.15741, 32.0], [395.183807, 19.0], [405.158386, 20.0], [423.147308, 121.0], [457.16571, 22.0], [483.17749, 399.0], [484.178589, 104.0], [485.185608, 23.0], [493.987091, 21.0], [502.691589, 35.0], [503.338287, 999.0], [504.342987, 236.0], [505.346497, 63.0], [553.331482, 25.0], [555.168823, 32.0], [556.191528, 21.0], [781.445312, 18.0], [969.522705, 35.0], [1059.540527, 656.0], [1060.547241, 295.0], [1061.528931, 87.0], [1062.55188, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 409.0782 Da; putative annotation: N/A; putative formula: C15H24NO6PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332958", "EXTRACTSCAN": "11419", "SCANS": "11419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-5920000000-b344bdefaf21e4b77743"}, "peaks": [[58.0061, 78.0], [59.013901, 685.0], [64.424896, 51.0], [69.0345, 99.0], [71.014, 824.0], [72.017197, 80.0], [72.993301, 121.0], [73.029701, 182.0], [76.189301, 50.0], [83.014198, 155.0], [84.045898, 56.0], [85.029503, 232.0], [87.008904, 61.0], [89.024597, 460.0], [97.029701, 165.0], [99.009201, 87.0], [100.040398, 284.0], [100.6689, 48.0], [101.024696, 618.0], [102.028, 108.0], [102.056297, 158.0], [111.091499, 49.0], [112.040802, 72.0], [113.024597, 139.0], [114.027603, 64.0], [119.035103, 179.0], [123.0326, 85.0], [124.040703, 152.0], [125.024803, 216.0], [126.056602, 70.0], [142.051102, 72.0], [144.067307, 92.0], [159.030197, 134.0], [161.045395, 445.0], [162.049301, 133.0], [166.084503, 60.0], [168.064499, 174.0], [179.050705, 328.0], [180.055099, 102.0], [186.068802, 999.0], [192.057693, 499.0], [210.061005, 308.0], [221.046204, 315.0], [222.048996, 127.0], [228.0672, 179.0], [246.067703, 294.0], [263.040894, 75.0], [372.222107, 53.0], [383.066803, 101.0], [384.069702, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 162.0512 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:7118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332959", "EXTRACTSCAN": "11420", "SCANS": "11420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-0626259640-6d5aefe5878f3056c575"}, "peaks": [[89.019798, 200.0], [141.011093, 314.0], [143.988907, 114.0], [161.043594, 771.0], [163.041901, 114.0], [179.054398, 400.0], [221.060593, 114.0], [263.066589, 114.0], [281.088013, 314.0], [323.091492, 314.0], [341.112701, 856.0], [343.080505, 114.0], [383.123199, 400.0], [425.120392, 200.0], [443.145905, 200.0], [485.16449, 200.0], [497.130707, 114.0], [503.149597, 542.0], [545.159607, 514.0], [569.162476, 114.0], [587.190674, 314.0], [605.1922, 200.0], [626.856506, 114.0], [642.961792, 114.0], [647.159485, 114.0], [653.467224, 114.0], [665.224426, 514.0], [666.84198, 114.0], [679.985779, 114.0], [680.231384, 114.0], [684.890808, 114.0], [685.255005, 114.0], [686.414429, 114.0], [686.782593, 114.0], [688.84668, 200.0], [689.765503, 114.0], [699.295288, 114.0], [701.891785, 114.0], [704.881104, 114.0], [705.997192, 114.0], [706.792786, 114.0], [706.983398, 114.0], [707.226318, 400.0], [718.174316, 114.0], [718.94281, 114.0], [730.843018, 114.0], [749.205383, 314.0], [827.287903, 999.0], [827.417297, 114.0], [827.63147, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100905 Galactinol|Gla+myo-inositol|6beta-Galactinol|1-O-alpha-D-Galactosyl-D-myo-inositol (delta mass: 342.1177 Da; putative annotation: N/A; putative formula: C13H18N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:25:scan:262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332960", "EXTRACTSCAN": "11421", "SCANS": "11421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir3-5912000000-e0785e024cd0bb6c9b7a"}, "peaks": [[71.014, 834.0], [71.0177, 39.0], [72.993202, 33.0], [73.029602, 220.0], [79.215599, 24.0], [83.014297, 137.0], [85.030098, 57.0], [86.3834, 25.0], [87.009399, 59.0], [88.023804, 25.0], [89.019699, 32.0], [89.025101, 708.0], [95.014397, 45.0], [97.030296, 289.0], [101.025398, 999.0], [103.589401, 26.0], [105.615799, 30.0], [113.025803, 461.0], [115.041199, 31.0], [119.035896, 308.0], [125.025299, 24.0], [131.035202, 32.0], [137.198898, 26.0], [143.034805, 233.0], [161.044601, 971.0], [179.054092, 655.0], [182.810898, 29.0], [203.783798, 31.0], [213.557007, 28.0], [221.066101, 395.0], [225.6707, 25.0], [263.076813, 27.0], [341.1091, 998.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 572.3344 Da; putative annotation: N/A; putative formula: C28H53N4O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332961", "EXTRACTSCAN": "11422", "SCANS": "11422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700200000-94125e143e8bc1d7b141"}, "peaks": [[56.314301, 24.0], [58.004601, 39.0], [59.012402, 880.0], [61.548401, 24.0], [70.4067, 27.0], [71.012398, 485.0], [72.991501, 118.0], [79.487801, 30.0], [85.028, 132.0], [87.006798, 34.0], [88.881699, 31.0], [89.023003, 999.0], [94.979301, 59.0], [101.023003, 351.0], [109.028198, 48.0], [113.023003, 305.0], [116.926399, 42.0], [119.0336, 417.0], [133.028503, 49.0], [134.035995, 32.0], [135.0439, 479.0], [137.022995, 46.0], [147.039902, 33.0], [161.023193, 220.0], [177.018402, 30.0], [179.034195, 169.0], [179.054993, 54.0], [197.044403, 40.0], [409.031586, 37.0], [437.305603, 811.0], [438.308899, 46.0], [661.355713, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 295.1053 Da; putative annotation: N/A; putative formula: C14H17NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_B6:scan:815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332962", "EXTRACTSCAN": "11423", "SCANS": "11423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bv-9630000000-b8b92c029a5584d92b17"}, "peaks": [[59.0131, 402.0], [65.374702, 107.0], [71.0131, 644.0], [73.0289, 144.0], [74.603699, 101.0], [82.401199, 119.0], [89.024002, 999.0], [99.008499, 326.0], [101.023903, 259.0], [107.050201, 242.0], [114.683998, 125.0], [115.040298, 124.0], [125.023903, 654.0], [125.151199, 163.0], [129.252502, 163.0], [131.034698, 137.0], [149.045197, 202.0], [150.205597, 119.0], [233.066895, 439.0], [251.467499, 132.0], [293.086609, 671.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 292.1891 Da; putative annotation: N/A; putative formula: C14H28O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C11:scan:1112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332963", "EXTRACTSCAN": "11424", "SCANS": "11424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9710000000-dca145dac48388e8e62e"}, "peaks": [[55.0182, 59.0], [57.0341, 36.0], [59.013302, 325.0], [59.5882, 31.0], [60.8848, 28.0], [71.013397, 682.0], [73.029198, 279.0], [83.013603, 131.0], [85.029297, 346.0], [86.635498, 34.0], [87.008202, 45.0], [89.0242, 170.0], [95.014, 69.0], [97.029602, 55.0], [99.008797, 123.0], [101.024399, 999.0], [101.030701, 65.0], [113.024498, 476.0], [120.300499, 39.0], [159.029907, 93.0], [161.045593, 292.0], [162.068893, 39.0], [193.695404, 35.0], [245.625504, 37.0], [291.181091, 391.0], [316.098907, 39.0], [453.234192, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332964", "EXTRACTSCAN": "11425", "SCANS": "11425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0890000000-9772a618324eeb1eb42a"}, "peaks": [[58.0285, 24.0], [59.012501, 31.0], [68.088799, 15.0], [109.064499, 11.0], [126.0186, 19.0], [128.034103, 17.0], [136.075806, 19.0], [138.054703, 11.0], [138.091507, 61.0], [164.070801, 27.0], [182.048004, 13.0], [182.081604, 924.0], [208.061005, 91.0], [226.071793, 999.0], [226.108505, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 200.0259 Da; putative annotation: N/A; putative formula: C7H8N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_44NEG:scan:2934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332965", "EXTRACTSCAN": "11426", "SCANS": "11426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ta-5910400000-28b1e099089c8ccd4347"}, "peaks": [[54.788799, 23.0], [58.603298, 22.0], [60.124699, 22.0], [60.174599, 20.0], [71.014099, 51.0], [75.008904, 89.0], [78.986397, 118.0], [79.664497, 20.0], [82.943703, 24.0], [83.316498, 21.0], [85.029999, 423.0], [86.228302, 20.0], [87.009102, 62.0], [93.867798, 20.0], [95.014503, 213.0], [97.293602, 22.0], [99.009399, 148.0], [102.696999, 23.0], [103.004097, 39.0], [112.986198, 38.0], [113.0252, 861.0], [115.004204, 25.0], [117.019798, 50.0], [119.805801, 23.0], [121.041603, 239.0], [122.0494, 22.0], [129.020203, 49.0], [157.014694, 34.0], [165.948105, 21.0], [171.217499, 21.0], [175.026199, 193.0], [179.966797, 25.0], [199.019806, 428.0], [200.027405, 98.0], [213.068893, 51.0], [221.829803, 24.0], [293.062286, 134.0], [313.077911, 24.0], [361.618988, 28.0], [380.180389, 24.0], [469.095886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 134.0368 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:7315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332966", "EXTRACTSCAN": "11427", "SCANS": "11427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-4950000000-35ce72ae753a76eda565"}, "peaks": [[51.667801, 22.0], [54.524601, 21.0], [55.226299, 18.0], [57.1194, 22.0], [57.924999, 21.0], [59.013, 139.0], [65.116402, 20.0], [67.365196, 20.0], [69.033699, 21.0], [71.0131, 164.0], [73.028801, 230.0], [78.563698, 20.0], [78.651299, 20.0], [82.497803, 20.0], [85.0289, 107.0], [86.393501, 23.0], [89.024002, 64.0], [97.029198, 77.0], [99.0084, 22.0], [101.024101, 420.0], [101.0271, 38.0], [101.351601, 21.0], [102.799896, 23.0], [103.039703, 45.0], [111.044899, 29.0], [113.024498, 64.0], [115.040001, 88.0], [119.049599, 23.0], [123.008797, 29.0], [125.0243, 116.0], [131.034897, 45.0], [133.050705, 22.0], [137.370102, 24.0], [153.055695, 30.0], [154.050598, 38.0], [161.045395, 57.0], [163.039902, 24.0], [163.061096, 813.0], [164.064606, 70.0], [169.014008, 235.0], [183.029694, 39.0], [241.035599, 202.0], [254.655899, 23.0], [261.390015, 23.0], [269.102997, 999.0], [270.106201, 189.0], [283.647095, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 122.0732 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332967", "EXTRACTSCAN": "11428", "SCANS": "11428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-6930000000-b3bc351766e07388b886"}, "peaks": [[59.013699, 139.0], [59.015598, 23.0], [71.013802, 110.0], [72.993202, 24.0], [73.029503, 30.0], [75.008698, 53.0], [83.013802, 24.0], [85.029404, 999.0], [85.033997, 27.0], [87.008904, 20.0], [89.024399, 14.0], [93.034599, 35.0], [99.008797, 30.0], [101.024399, 72.0], [103.003899, 25.0], [106.042503, 31.0], [107.050301, 338.0], [108.021698, 107.0], [109.029503, 106.0], [111.008797, 14.0], [113.024498, 54.0], [121.029503, 140.0], [122.037399, 21.0], [123.045403, 20.0], [124.0616, 14.0], [129.019394, 90.0], [147.029999, 187.0], [147.903198, 15.0], [147.912292, 28.0], [147.921295, 47.0], [147.929901, 27.0], [147.939697, 16.0], [151.0401, 230.0], [152.011597, 34.0], [153.013702, 16.0], [153.019394, 196.0], [159.030197, 30.0], [161.0457, 45.0], [173.497894, 19.0], [177.2211, 14.0], [189.056, 16.0], [191.019806, 252.0], [202.078796, 511.0], [202.095795, 136.0], [202.100693, 69.0], [202.107407, 38.0], [202.113907, 18.0], [267.10849, 30.0], [313.056702, 50.0], [313.093201, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 650.1934 Da; putative annotation: N/A; putative formula: C33H34N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "961.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:8978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332968", "EXTRACTSCAN": "11429", "SCANS": "11429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-2439000000-a98ad4506a66cbb3e780"}, "peaks": [[56.8172, 93.0], [77.126503, 95.0], [83.049797, 304.0], [87.691299, 92.0], [89.023697, 86.0], [91.912804, 219.0], [96.0271, 80.0], [99.501198, 80.0], [106.6231, 81.0], [107.220299, 77.0], [107.532501, 99.0], [117.268204, 85.0], [121.029297, 156.0], [141.733002, 98.0], [146.3797, 115.0], [150.3862, 99.0], [166.541901, 94.0], [189.091599, 440.0], [190.150406, 82.0], [193.919495, 106.0], [195.901001, 81.0], [201.991898, 100.0], [205.087097, 186.0], [205.463806, 116.0], [243.042999, 524.0], [259.913391, 92.0], [271.169006, 91.0], [301.035187, 189.0], [302.136902, 101.0], [308.384888, 86.0], [308.816895, 90.0], [311.12851, 999.0], [312.132385, 470.0], [320.84671, 113.0], [322.901215, 93.0], [349.083405, 653.0], [350.08429, 129.0], [367.086609, 142.0], [381.065186, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 43.0009 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14267:scan:2861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332969", "EXTRACTSCAN": "11430", "SCANS": "11430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4539000000-2eb7888aa46f7563907a"}, "peaks": [[15.2723, 14.0], [20.483801, 14.0], [31.899, 14.0], [50.187, 14.0], [59.014599, 95.0], [85.030403, 156.0], [85.250603, 41.0], [89.024902, 209.0], [92.725601, 14.0], [93.008698, 102.0], [94.9795, 56.0], [101.022797, 94.0], [119.034798, 90.0], [124.005302, 109.0], [134.181396, 15.0], [141.0905, 18.0], [142.178497, 14.0], [149.049301, 22.0], [156.333603, 14.0], [161.043396, 153.0], [176.065201, 41.0], [179.056198, 184.0], [181.007904, 14.0], [188.930695, 63.0], [196.942596, 67.0], [208.236694, 17.0], [209.505707, 22.0], [210.639496, 20.0], [211.042007, 53.0], [222.084198, 60.0], [230.042801, 76.0], [236.093903, 55.0], [236.186203, 76.0], [238.950699, 51.0], [264.129395, 15.0], [278.983398, 43.0], [297.722687, 36.0], [325.830597, 31.0], [327.263397, 21.0], [328.039886, 46.0], [330.998413, 28.0], [340.277496, 38.0], [341.109497, 999.0], [342.112091, 93.0], [342.660706, 17.0], [343.120087, 107.0], [351.091187, 69.0], [360.445404, 14.0], [367.156799, 38.0], [383.349701, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 117.9766 Da; putative annotation: N/A; putative formula: H-2N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:4307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332970", "EXTRACTSCAN": "11431", "SCANS": "11431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0849000000-832c9c7ddb254edb00be"}, "peaks": [[118.983803, 91.0], [128.036407, 221.0], [143.044495, 67.0], [143.052307, 267.0], [153.070206, 103.0], [160.009094, 70.0], [177.036194, 37.0], [179.043793, 149.0], [210.098099, 81.0], [254.070496, 178.0], [272.083588, 69.0], [272.10379, 184.0], [280.05661, 47.0], [304.077301, 97.0], [306.082611, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactinol (delta mass: 42.0109 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_B:scan:5489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332971", "EXTRACTSCAN": "11432", "SCANS": "11432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-7902000000-44a69f622f42598f92b1"}, "peaks": [[59.009399, 16.0], [59.012402, 560.0], [71.012398, 606.0], [72.991798, 11.0], [73.028, 202.0], [73.6325, 16.0], [78.790604, 10.0], [83.012497, 84.0], [85.028099, 237.0], [87.007301, 270.0], [89.023003, 307.0], [95.012802, 20.0], [96.882401, 11.0], [97.028099, 31.0], [98.156197, 12.0], [98.589996, 13.0], [99.007401, 98.0], [101.023003, 938.0], [103.705902, 13.0], [113.023102, 435.0], [119.0159, 64.0], [119.033699, 137.0], [125.023201, 81.0], [129.018005, 21.0], [131.0336, 89.0], [136.067398, 11.0], [143.033905, 122.0], [145.049896, 13.0], [159.029297, 74.0], [161.044601, 999.0], [162.047302, 13.0], [179.054901, 18.0], [181.703094, 13.0], [186.289505, 13.0], [221.066696, 149.0], [235.083099, 66.0], [263.077301, 76.0], [295.785889, 14.0], [304.170288, 20.0], [305.170807, 12.0], [323.098511, 565.0], [346.224304, 17.0], [347.211609, 47.0], [381.513306, 14.0], [383.119507, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 880.2703 Da; putative annotation: N/A; putative formula: C47H40N6O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1059.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:1891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332972", "EXTRACTSCAN": "11433", "SCANS": "11433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-9600000000-9e6c3147f24e617da7fc"}, "peaks": [[50.0378, 22.0], [56.5961, 21.0], [57.033199, 24.0], [58.004601, 30.0], [59.012501, 455.0], [68.9748, 58.0], [69.033203, 40.0], [70.753998, 23.0], [71.012497, 999.0], [72.991798, 50.0], [73.028099, 380.0], [81.033096, 58.0], [83.012299, 164.0], [85.028198, 186.0], [87.007599, 73.0], [87.8004, 21.0], [89.023102, 517.0], [95.012497, 84.0], [97.028198, 293.0], [101.023201, 670.0], [101.028397, 14.0], [101.0299, 22.0], [113.023201, 380.0], [115.038902, 77.0], [116.927597, 63.0], [119.0336, 199.0], [125.023003, 97.0], [131.033203, 32.0], [134.1035, 25.0], [143.033997, 231.0], [161.044601, 364.0], [168.928101, 27.0], [179.055405, 470.0], [182.048096, 24.0], [203.055603, 50.0], [224.011795, 23.0], [293.088196, 32.0], [395.11911, 300.0], [437.128387, 32.0], [557.168518, 36.0], [677.215576, 320.0], [851.265076, 260.0], [893.283875, 39.0], [936.706787, 29.0], [945.703186, 26.0], [953.286804, 29.0], [1007.987305, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 119.0579 Da; putative annotation: N/A; putative formula: C4H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "622.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_65_EMR_04_72_RB_Hilic_neg-EMR_04_72_RB:scan:1567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332973", "EXTRACTSCAN": "11434", "SCANS": "11434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0523029000-a122e6fbc47ac9262341"}, "peaks": [[113.0242, 46.0], [118.053001, 109.0], [161.043594, 236.0], [179.046005, 19.0], [179.056793, 153.0], [221.062103, 43.0], [281.086395, 216.0], [341.110199, 159.0], [383.127197, 196.0], [503.158203, 257.0], [622.213928, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:10416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332974", "EXTRACTSCAN": "11435", "SCANS": "11435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1519000000-b9fe9f82bf923de16fb3"}, "peaks": [[50.7514, 18.0], [52.200802, 20.0], [59.013, 22.0], [60.377102, 19.0], [68.930901, 21.0], [70.654198, 24.0], [71.132004, 20.0], [72.949699, 22.0], [78.1716, 21.0], [83.049599, 168.0], [93.034103, 26.0], [100.023697, 22.0], [109.512001, 21.0], [109.915001, 21.0], [110.269897, 20.0], [121.029503, 88.0], [145.5961, 22.0], [146.961197, 117.0], [171.102097, 29.0], [174.955902, 702.0], [175.959503, 25.0], [189.092102, 48.0], [205.087296, 46.0], [211.076202, 36.0], [221.1185, 39.0], [229.848999, 24.0], [242.943497, 73.0], [260.127808, 25.0], [268.001892, 29.0], [292.002106, 64.0], [311.128998, 999.0], [312.132111, 251.0], [323.895111, 27.0], [343.155304, 311.0], [343.212799, 71.0], [344.1586, 86.0], [379.009613, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 253.1104 Da; putative annotation: N/A; putative formula: C16H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:5008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332975", "EXTRACTSCAN": "11436", "SCANS": "11436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-6910300000-4748fd187faaad393d29"}, "peaks": [[57.033001, 46.0], [59.012402, 276.0], [61.417599, 16.0], [63.8195, 18.0], [65.793701, 16.0], [66.886398, 18.0], [71.012299, 94.0], [72.9916, 28.0], [73.028397, 24.0], [75.007202, 218.0], [78.957497, 96.0], [79.955704, 23.0], [85.028, 385.0], [87.007103, 44.0], [89.022697, 45.0], [95.012199, 158.0], [96.9683, 24.0], [99.007103, 194.0], [101.022301, 20.0], [102.072701, 19.0], [103.001801, 62.0], [113.022697, 999.0], [113.915901, 26.0], [115.0019, 46.0], [117.017601, 79.0], [119.031898, 22.0], [124.005501, 24.0], [127.049599, 66.0], [128.0336, 43.0], [129.017395, 70.0], [129.610504, 25.0], [130.048798, 48.0], [134.045303, 50.0], [141.014801, 62.0], [145.059906, 127.0], [157.011902, 50.0], [175.022797, 200.0], [186.091095, 116.0], [188.036499, 32.0], [190.053207, 30.0], [204.101196, 290.0], [220.243805, 57.0], [252.1064, 33.0], [346.055206, 55.0], [368.035706, 26.0], [411.186493, 20.0], [428.069611, 38.0], [428.135498, 659.0], [428.19931, 37.0], [428.247894, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Procyanidin B1 (delta mass: 359.1736 Da; putative annotation: N/A; putative formula: C15H22N9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "936.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332976", "EXTRACTSCAN": "11437", "SCANS": "11437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0780890000-c66a80d8a5dd2efe53e2"}, "peaks": [[109.028603, 14.0], [125.023598, 324.0], [125.034698, 11.0], [137.023499, 56.0], [151.0392, 24.0], [161.023499, 115.0], [164.011093, 13.0], [165.0177, 21.0], [173.542603, 251.0], [175.039093, 33.0], [177.018295, 14.0], [179.033997, 25.0], [187.039597, 10.0], [203.069702, 18.0], [205.014404, 15.0], [205.049805, 30.0], [229.0495, 13.0], [243.028397, 11.0], [245.044601, 46.0], [245.080795, 85.0], [255.029205, 30.0], [256.036285, 13.0], [269.045898, 12.0], [273.03949, 53.0], [281.044312, 29.0], [285.03949, 17.0], [287.054688, 65.0], [289.033295, 18.0], [289.070587, 505.0], [289.108398, 13.0], [290.07431, 15.0], [299.054993, 49.0], [339.085785, 45.0], [381.095795, 27.0], [407.075409, 561.0], [407.139496, 10.0], [408.079315, 33.0], [425.08609, 271.0], [426.088409, 19.0], [451.102112, 76.0], [577.132507, 999.0], [578.135681, 61.0], [890.297119, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 119.0734 Da; putative annotation: N/A; putative formula: C8H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250MLNEG:scan:2650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332977", "EXTRACTSCAN": "11438", "SCANS": "11438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0290000000-8ec00ad81bd3669916c4"}, "peaks": [[65.038399, 48.0], [123.044098, 50.0], [136.0755, 234.0], [162.055405, 142.0], [173.721802, 56.0], [187.063004, 61.0], [188.106995, 129.0], [190.050797, 153.0], [200.107895, 84.0], [201.077499, 83.0], [202.0867, 60.0], [204.067505, 69.0], [213.079407, 65.0], [216.1026, 999.0], [217.072601, 84.0], [217.110001, 106.0], [218.118698, 146.0], [219.467697, 233.0], [227.096603, 63.0], [228.102997, 738.0], [230.082703, 57.0], [244.098602, 103.0], [246.113297, 232.0], [254.697296, 51.0], [260.092987, 287.0], [272.091705, 72.0], [290.147888, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethyl-4-methoxybenzoic acid (delta mass: 79.9898 Da; putative annotation: N/A; putative formula: C4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332978", "EXTRACTSCAN": "11439", "SCANS": "11439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3890000000-e5050a4207ac5d5a2be7"}, "peaks": [[57.0331, 41.0], [59.012501, 116.0], [63.0247, 14.0], [63.465, 12.0], [70.1334, 16.0], [71.012398, 53.0], [71.048798, 25.0], [73.028, 29.0], [78.184601, 14.0], [79.956001, 176.0], [80.963699, 26.0], [83.048599, 33.0], [85.028198, 17.0], [93.033203, 35.0], [96.958801, 28.0], [97.064697, 42.0], [101.059502, 24.0], [104.9002, 15.0], [107.048698, 35.0], [119.048897, 40.0], [121.027802, 30.0], [124.768799, 14.0], [135.071503, 21.0], [135.080002, 99.0], [141.126907, 46.0], [145.304794, 15.0], [149.042801, 21.0], [151.0867, 38.0], [172.743393, 16.0], [179.034607, 23.0], [179.057907, 21.0], [179.070404, 999.0], [179.084198, 17.0], [183.044296, 65.0], [199.038803, 29.0], [200.047104, 281.0], [213.185699, 23.0], [215.070694, 69.0], [229.0495, 22.0], [241.143906, 25.0], [244.037201, 284.0], [259.003693, 19.0], [259.02829, 501.0], [259.060394, 102.0], [259.154999, 278.0], [259.1922, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 57.0212 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:1377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332979", "EXTRACTSCAN": "11440", "SCANS": "11440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-1900000000-29d9410680a0597b27fc"}, "peaks": [[91.056801, 616.0], [103.0588, 601.0], [117.036903, 116.0], [121.029503, 118.0], [147.0448, 717.0], [148.079498, 196.0], [149.066101, 328.0], [162.043503, 137.0], [164.067795, 999.0], [177.026199, 358.0], [177.070297, 72.0], [221.080399, 160.0], [221.095596, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 116.0964 Da; putative annotation: N/A; putative formula: C5H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332980", "EXTRACTSCAN": "11441", "SCANS": "11441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8923300000-7ffbdee22cf7f246a46a"}, "peaks": [[59.012798, 155.0], [71.012802, 187.0], [71.049103, 26.0], [73.028503, 20.0], [75.004898, 13.0], [83.012703, 154.0], [85.028297, 39.0], [87.007698, 320.0], [87.044098, 999.0], [89.023399, 196.0], [95.012703, 25.0], [96.9589, 30.0], [97.028397, 14.0], [99.007401, 20.0], [101.0233, 234.0], [101.0597, 418.0], [113.0233, 399.0], [115.039101, 22.0], [119.033897, 86.0], [125.023201, 31.0], [129.018204, 37.0], [129.054794, 120.0], [131.034103, 67.0], [137.095993, 32.0], [141.018295, 50.0], [143.033997, 143.0], [151.075806, 16.0], [153.016205, 67.0], [155.033997, 18.0], [159.065201, 19.0], [161.044601, 214.0], [177.075897, 42.0], [179.055206, 94.0], [181.085999, 36.0], [189.075806, 73.0], [199.096695, 179.0], [203.054504, 16.0], [216.297302, 20.0], [216.9086, 20.0], [217.107605, 376.0], [231.086807, 14.0], [238.891602, 20.0], [239.089203, 56.0], [249.097107, 36.0], [303.495392, 17.0], [303.514709, 17.0], [323.097687, 595.0], [341.108093, 222.0], [411.150208, 840.0], [457.204987, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-L-glutamine (delta mass: 120.0426 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS263:3injections_inj2_NEG:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332981", "EXTRACTSCAN": "11442", "SCANS": "11442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-febfdefb91fff05045c5"}, "peaks": [[125.071899, 10.0], [143.080002, 24.0], [143.081299, 46.0], [143.082596, 58.0], [143.083893, 51.0], [143.085205, 31.0], [143.086502, 11.0], [145.059006, 10.0], [145.060394, 20.0], [145.061707, 26.0], [145.063004, 24.0], [145.064301, 15.0], [169.060699, 11.0], [169.062393, 11.0], [170.040405, 13.0], [170.042099, 46.0], [170.043701, 88.0], [170.045395, 115.0], [170.047104, 104.0], [170.048798, 66.0], [170.0504, 26.0], [180.083893, 22.0], [180.0858, 41.0], [180.087601, 50.0], [180.089401, 44.0], [180.091293, 26.0], [187.065506, 94.0], [187.067398, 366.0], [187.069305, 744.0], [187.071304, 999.0], [187.073196, 944.0], [187.075104, 621.0], [187.077103, 260.0], [187.078995, 48.0], [217.0793, 16.0], [217.081802, 21.0], [217.084198, 20.0], [217.086594, 12.0], [307.113403, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 773.471 Da; putative annotation: N/A; putative formula: C56H59N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "922.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:1863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332982", "EXTRACTSCAN": "11443", "SCANS": "11443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pj0-9700000000-c5657c56e89f94ac4183"}, "peaks": [[51.819698, 33.0], [59.012402, 780.0], [67.906197, 45.0], [71.012398, 872.0], [83.012497, 213.0], [85.028, 118.0], [86.0849, 42.0], [89.023003, 999.0], [100.039101, 454.0], [101.023102, 317.0], [110.023499, 58.0], [112.039101, 75.0], [113.023003, 213.0], [114.536301, 44.0], [117.481796, 53.0], [131.0336, 541.0], [140.034195, 66.0], [144.293198, 50.0], [149.044098, 168.0], [161.594696, 45.0], [166.050903, 60.0], [191.055206, 335.0], [202.071503, 120.0], [215.696106, 48.0], [230.3741, 50.0], [233.066498, 57.0], [377.657196, 57.0], [455.350098, 332.0], [545.928528, 52.0], [922.517212, 92.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 404.242 Da; putative annotation: N/A; putative formula: C21H40O3S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097073_n:scan:1430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332983", "EXTRACTSCAN": "11444", "SCANS": "11444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mvr-8901020000-c9e01f3c71a903028ba4"}, "peaks": [[53.874699, 10.0], [55.017502, 21.0], [57.0331, 34.0], [59.012402, 339.0], [68.443497, 15.0], [71.012398, 774.0], [72.991699, 15.0], [73.028099, 296.0], [75.007401, 24.0], [83.012398, 99.0], [85.028099, 347.0], [87.007301, 25.0], [88.010399, 11.0], [89.023102, 226.0], [89.364502, 12.0], [91.902901, 29.0], [92.637299, 13.0], [95.012497, 50.0], [97.028198, 27.0], [99.0075, 109.0], [101.023102, 999.0], [111.007401, 16.0], [112.983704, 12.0], [113.023102, 511.0], [115.0392, 14.0], [119.033501, 63.0], [125.023201, 46.0], [129.018097, 32.0], [131.034302, 29.0], [143.033798, 64.0], [147.541397, 13.0], [159.0289, 92.0], [161.044601, 532.0], [179.055603, 29.0], [180.566605, 15.0], [191.108795, 14.0], [256.950195, 16.0], [263.077698, 22.0], [357.228699, 380.0], [516.494873, 13.0], [519.281677, 778.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-5-carboxylic acid (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6C:scan:353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332984", "EXTRACTSCAN": "11445", "SCANS": "11445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-c52d183dfb86f899d146"}, "peaks": [[97.028999, 18.0], [98.032303, 14.0], [116.050301, 234.0], [118.029297, 30.0], [130.065994, 94.0], [132.0448, 24.0], [144.045105, 156.0], [146.060806, 199.0], [160.040207, 999.0], [160.047195, 10.0], [162.056, 51.0], [173.462494, 20.0], [188.034607, 15.0], [188.071304, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 176.0452 Da; putative annotation: N/A; putative formula: C6H4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332985", "EXTRACTSCAN": "11446", "SCANS": "11446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-9800000000-18284167e4d91e3eda2f"}, "peaks": [[56.606201, 84.0], [57.033001, 99.0], [59.012402, 455.0], [60.404301, 87.0], [62.241501, 83.0], [65.547203, 91.0], [67.834801, 93.0], [69.901497, 97.0], [71.012398, 295.0], [75.007301, 350.0], [82.566704, 103.0], [85.028, 635.0], [89.023003, 185.0], [95.012497, 107.0], [99.007401, 235.0], [107.048599, 999.0], [110.385902, 98.0], [113.022903, 817.0], [117.017799, 153.0], [126.987396, 145.0], [175.025101, 127.0], [175.039398, 377.0], [181.570007, 127.0], [283.082886, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 192.0422 Da; putative annotation: N/A; putative formula: C10H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:4060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332986", "EXTRACTSCAN": "11447", "SCANS": "11447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9414000000-aac1c5723e8f35746aac"}, "peaks": [[66.0336, 999.0], [69.348801, 527.0], [76.309502, 70.0], [96.778099, 189.0], [100.826897, 85.0], [110.023399, 490.0], [111.588799, 64.0], [113.179802, 68.0], [159.034897, 77.0], [168.650406, 67.0], [194.643402, 88.0], [214.086899, 223.0], [302.002106, 307.0], [302.072205, 103.0], [302.169891, 161.0], [302.206299, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one (delta mass: 402.278 Da; putative annotation: N/A; putative formula: C26H42O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.548000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_RA11_01_8261:scan:530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332987", "EXTRACTSCAN": "11448", "SCANS": "11448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0409300000-a47de63d55c3be07a672"}, "peaks": [[135.078796, 12.0], [136.051407, 63.0], [137.060806, 493.0], [137.098907, 12.0], [139.078094, 16.0], [150.067703, 16.0], [151.037094, 19.0], [153.054001, 14.0], [335.240112, 10.0], [353.248901, 256.0], [371.259613, 999.0], [372.259308, 44.0], [401.270599, 531.0], [402.274689, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 426.2248 Da; putative annotation: N/A; putative formula: C27H30N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332988", "EXTRACTSCAN": "11449", "SCANS": "11449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9410100000-3eda645b93ea1a31c629"}, "peaks": [[50.300201, 59.0], [58.7248, 76.0], [59.013901, 999.0], [64.669098, 72.0], [70.620697, 71.0], [71.013802, 722.0], [71.074501, 66.0], [72.691704, 69.0], [73.029297, 282.0], [85.029602, 120.0], [89.024498, 727.0], [99.008904, 279.0], [101.0243, 381.0], [116.841003, 80.0], [118.526299, 97.0], [118.947701, 114.0], [119.034897, 111.0], [125.0243, 111.0], [131.035507, 123.0], [144.283997, 96.0], [149.045502, 499.0], [161.044998, 193.0], [183.660904, 101.0], [202.414993, 96.0], [204.233994, 101.0], [233.066696, 120.0], [280.895996, 97.0], [293.087799, 111.0], [328.567413, 101.0], [385.316406, 114.0], [397.223114, 131.0], [439.436096, 102.0], [451.584412, 111.0], [461.517487, 98.0], [492.390686, 111.0], [529.264893, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 324.157 Da; putative annotation: N/A; putative formula: C17H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332989", "EXTRACTSCAN": "11450", "SCANS": "11450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9510000000-5e6666c9b334cea2bb92"}, "peaks": [[54.841, 63.0], [56.873901, 66.0], [59.013901, 999.0], [59.492298, 71.0], [67.153999, 67.0], [67.456001, 76.0], [67.796204, 81.0], [70.325798, 76.0], [71.013901, 646.0], [71.075302, 67.0], [73.029602, 305.0], [83.013802, 165.0], [85.029503, 295.0], [89.024399, 326.0], [97.770203, 71.0], [101.024399, 730.0], [103.040298, 127.0], [113.024803, 221.0], [119.035103, 133.0], [125.188599, 76.0], [142.086807, 84.0], [143.035095, 176.0], [161.045593, 186.0], [163.0616, 231.0], [191.964005, 84.0], [205.072403, 222.0], [209.022095, 84.0], [238.702499, 90.0], [239.055496, 79.0], [313.167206, 207.0], [352.457794, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 192.0642 Da; putative annotation: N/A; putative formula: C8H16OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A6_Peach_Peach1:scan:70", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332990", "EXTRACTSCAN": "11451", "SCANS": "11451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-850477b7abd418115537"}, "peaks": [[59.0131, 43.0], [71.013397, 33.0], [85.029297, 52.0], [87.008499, 10.0], [89.023903, 28.0], [93.034302, 12.0], [101.024597, 23.0], [113.024902, 16.0], [119.035103, 14.0], [127.040298, 14.0], [191.056305, 999.0], [383.123413, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 149.1537 Da; putative annotation: N/A; putative formula: C11H19NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:13814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332991", "EXTRACTSCAN": "11452", "SCANS": "11452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-9846300000-b1bbed2169cd39f17e67"}, "peaks": [[51.431599, 48.0], [51.548, 44.0], [54.335499, 58.0], [56.138199, 49.0], [56.599602, 48.0], [61.3074, 52.0], [66.069199, 52.0], [67.088799, 57.0], [74.739403, 52.0], [78.958504, 999.0], [81.2323, 55.0], [82.551102, 69.0], [83.049698, 216.0], [84.504402, 55.0], [89.024002, 56.0], [104.598396, 57.0], [109.029602, 72.0], [113.024696, 76.0], [115.9207, 72.0], [117.075897, 59.0], [121.029404, 265.0], [125.097099, 69.0], [147.0448, 67.0], [151.003799, 83.0], [152.995605, 552.0], [171.006302, 379.0], [187.097198, 102.0], [205.086807, 651.0], [261.884308, 60.0], [269.248413, 104.0], [277.370911, 68.0], [287.428192, 65.0], [301.036011, 450.0], [325.18869, 61.0], [327.123413, 715.0], [330.870789, 60.0], [431.316803, 299.0], [432.319794, 64.0], [476.276489, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 255.7511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332992", "EXTRACTSCAN": "11453", "SCANS": "11453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kgy-3493060000-aada3f856f05d5f5c07c"}, "peaks": [[59.012501, 659.0], [59.014, 19.0], [61.9869, 16.0], [71.012199, 65.0], [78.957603, 32.0], [89.022903, 186.0], [92.926697, 36.0], [97.719597, 17.0], [101.023102, 428.0], [113.023102, 64.0], [115.038803, 90.0], [119.033699, 79.0], [143.033295, 46.0], [152.9944, 268.0], [153.998093, 15.0], [154.998993, 16.0], [161.0439, 51.0], [179.054703, 311.0], [180.989304, 42.0], [224.068298, 81.0], [237.221802, 36.0], [254.248505, 40.0], [255.232407, 166.0], [263.237793, 19.0], [271.210785, 187.0], [279.232208, 19.0], [280.264099, 121.0], [281.248199, 572.0], [282.252808, 366.0], [283.251709, 36.0], [283.267792, 125.0], [284.267303, 38.0], [293.179413, 34.0], [297.278687, 794.0], [298.282593, 43.0], [311.167786, 33.0], [339.201111, 16.0], [341.10849, 999.0], [399.069305, 16.0], [417.240509, 41.0], [418.24469, 17.0], [480.311707, 51.0], [504.481293, 37.0], [506.491302, 44.0], [522.359314, 622.0], [523.358215, 66.0], [536.50647, 985.0], [560.408325, 18.0], [596.117798, 30.0], [597.306824, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pantothenic acid (delta mass: 210.0735 Da; putative annotation: N/A; putative formula: C7H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:2472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332993", "EXTRACTSCAN": "11454", "SCANS": "11454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3190000000-ee86e134e5c5ce493b38"}, "peaks": [[50.976101, 11.0], [57.033901, 21.0], [57.677299, 13.0], [59.013, 21.0], [61.987701, 22.0], [67.242302, 14.0], [68.824501, 14.0], [71.013298, 28.0], [87.422997, 19.0], [88.040199, 269.0], [99.045303, 26.0], [101.0242, 29.0], [108.466003, 17.0], [130.167496, 19.0], [146.082108, 114.0], [212.997803, 17.0], [218.103394, 999.0], [224.680298, 16.0], [259.628815, 15.0], [298.108093, 44.0], [384.145599, 68.0], [389.444092, 18.0], [428.124115, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 88.0158 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332994", "EXTRACTSCAN": "11455", "SCANS": "11455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700000000-09424fba63e2243de3bc"}, "peaks": [[55.0182, 103.0], [57.033798, 248.0], [59.0131, 620.0], [59.016102, 28.0], [60.992199, 33.0], [67.018204, 67.0], [68.997498, 57.0], [71.013199, 861.0], [72.992401, 677.0], [73.028801, 794.0], [75.008102, 243.0], [75.040199, 34.0], [75.044502, 661.0], [83.013298, 163.0], [85.028999, 195.0], [87.008301, 584.0], [88.987602, 131.0], [89.024002, 105.0], [91.039497, 98.0], [96.992699, 67.0], [99.0084, 579.0], [101.024002, 127.0], [111.008598, 398.0], [112.9879, 474.0], [112.9953, 29.0], [113.0243, 27.0], [115.003502, 744.0], [115.011597, 35.0], [115.040298, 30.0], [117.019302, 69.0], [119.034897, 53.0], [124.987801, 137.0], [127.003502, 51.0], [129.019196, 511.0], [129.028397, 29.0], [135.029999, 88.0], [139.003494, 27.0], [142.998398, 999.0], [145.014008, 320.0], [147.029694, 206.0], [154.998703, 58.0], [163.024796, 32.0], [173.009003, 623.0], [175.024704, 139.0], [177.076401, 88.0], [205.034607, 35.0], [205.072906, 30.0], [235.045197, 25.0], [265.056793, 87.0], [265.082001, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 230.0787 Da; putative annotation: N/A; putative formula: C10H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run643:scan:4412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332995", "EXTRACTSCAN": "11456", "SCANS": "11456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9306000000-da334a0789605cf3707a"}, "peaks": [[54.427299, 21.0], [58.0051, 54.0], [59.0131, 340.0], [64.419601, 26.0], [64.441299, 26.0], [71.013298, 357.0], [72.992897, 69.0], [73.6371, 22.0], [81.085701, 24.0], [85.029404, 42.0], [87.008301, 50.0], [89.0242, 291.0], [89.508003, 27.0], [95.013802, 37.0], [101.024498, 157.0], [113.024399, 65.0], [119.035004, 174.0], [119.945999, 31.0], [139.114395, 25.0], [161.554092, 28.0], [164.320999, 29.0], [165.437897, 27.0], [192.611298, 29.0], [319.103088, 999.0], [319.472504, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 598.2826 Da; putative annotation: N/A; putative formula: C31H42N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332996", "EXTRACTSCAN": "11457", "SCANS": "11457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9500000200-854da64430a8250647ea"}, "peaks": [[55.018101, 41.0], [57.033699, 40.0], [58.0051, 15.0], [59.009899, 27.0], [59.010502, 17.0], [59.013, 999.0], [59.015999, 29.0], [69.033699, 15.0], [71.013, 590.0], [71.016899, 25.0], [72.9925, 26.0], [73.028702, 127.0], [83.013397, 49.0], [85.028801, 245.0], [86.370499, 22.0], [86.375099, 21.0], [87.008301, 70.0], [89.023804, 666.0], [95.013603, 55.0], [97.029297, 37.0], [99.0084, 50.0], [101.024002, 555.0], [113.0242, 411.0], [113.031502, 25.0], [119.034698, 268.0], [125.0242, 107.0], [131.035294, 47.0], [143.034698, 130.0], [149.044907, 23.0], [159.028793, 18.0], [161.045395, 168.0], [179.055893, 260.0], [179.069702, 22.0], [191.644501, 14.0], [221.066696, 201.0], [221.086502, 16.0], [263.077789, 58.0], [267.608887, 16.0], [291.182404, 44.0], [323.098907, 25.0], [377.511902, 17.0], [383.119904, 55.0], [399.207214, 18.0], [425.131104, 38.0], [453.232697, 117.0], [503.174286, 14.0], [597.279175, 50.0], [615.285278, 175.0], [777.193298, 25.0], [777.338806, 702.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 467.1574 Da; putative annotation: N/A; putative formula: C17H29N3O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "928.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:1314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332997", "EXTRACTSCAN": "11458", "SCANS": "11458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-7390270000-f57dedfa6502e799598d"}, "peaks": [[59.012199, 180.0], [60.323002, 44.0], [64.911598, 47.0], [71.012199, 157.0], [80.247101, 46.0], [80.911102, 61.0], [84.5261, 53.0], [85.028, 76.0], [87.007698, 61.0], [89.022797, 142.0], [91.777397, 50.0], [99.007401, 63.0], [101.022797, 258.0], [120.080299, 85.0], [124.075699, 127.0], [150.189896, 52.0], [221.987305, 58.0], [245.167297, 81.0], [291.255096, 68.0], [299.165314, 999.0], [461.215515, 359.0], [593.260315, 929.0], [597.84082, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 212.1054 Da; putative annotation: N/A; putative formula: C6H13N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096992_n:scan:806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332998", "EXTRACTSCAN": "11459", "SCANS": "11459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-4911000000-d4bc5d61c2827a7be413"}, "peaks": [[55.382599, 102.0], [59.012199, 163.0], [70.645401, 138.0], [71.012398, 688.0], [73.028, 217.0], [76.388901, 132.0], [83.012604, 185.0], [85.028198, 276.0], [101.022903, 421.0], [103.070099, 136.0], [109.028397, 198.0], [111.0429, 157.0], [113.023003, 372.0], [123.043701, 206.0], [137.023193, 161.0], [146.959702, 145.0], [151.038803, 168.0], [159.028595, 142.0], [161.0448, 793.0], [174.955597, 999.0], [188.164398, 147.0], [203.591507, 139.0], [268.028015, 177.0], [289.073212, 237.0], [314.987213, 178.0], [359.152802, 144.0], [373.189697, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 86.0369 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G10_253:scan:237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017332999", "EXTRACTSCAN": "11460", "SCANS": "11460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9310000000-9a9d04346f5c62a54212"}, "peaks": [[53.455399, 33.0], [53.7939, 25.0], [55.018002, 61.0], [57.033699, 72.0], [58.389099, 26.0], [59.012901, 531.0], [59.015598, 46.0], [59.3806, 35.0], [60.986401, 143.0], [63.609901, 26.0], [68.152496, 32.0], [71.0131, 977.0], [72.918297, 38.0], [73.0289, 161.0], [80.9646, 46.0], [83.0131, 42.0], [85.0289, 406.0], [86.985703, 38.0], [87.008301, 53.0], [87.411102, 54.0], [89.023903, 509.0], [95.013199, 176.0], [97.029297, 50.0], [99.008499, 121.0], [101.024101, 282.0], [112.985397, 40.0], [113.0243, 999.0], [120.611198, 35.0], [131.651505, 32.0], [161.045303, 253.0], [237.098007, 759.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 176.0418 Da; putative annotation: N/A; putative formula: C2N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:059_p1_30min_VM_UR_Claudia_r1_DDA_NEG:scan:518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333000", "EXTRACTSCAN": "11461", "SCANS": "11461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0492000000-a5e9f734a4971ee892e5"}, "peaks": [[113.024498, 96.0], [120.057404, 22.0], [128.083801, 14.0], [133.798798, 17.0], [133.814697, 22.0], [133.841904, 17.0], [133.851807, 20.0], [133.863007, 28.0], [133.898193, 20.0], [133.910507, 17.0], [133.926895, 20.0], [138.724106, 14.0], [142.878906, 28.0], [167.854507, 23.0], [175.024704, 157.0], [199.079895, 27.0], [199.884003, 58.0], [199.925003, 20.0], [199.945801, 28.0], [199.962799, 29.0], [200.003601, 17.0], [200.025696, 23.0], [200.053101, 26.0], [200.082397, 18.0], [200.109299, 21.0], [200.135193, 19.0], [200.191299, 13.0], [200.216293, 13.0], [207.227097, 26.0], [221.081604, 44.0], [239.0923, 999.0], [262.271393, 24.0], [270.131012, 35.0], [278.610596, 14.0], [281.486389, 17.0], [283.853302, 46.0], [330.374512, 18.0], [330.540405, 14.0], [330.633301, 16.0], [330.679199, 15.0], [341.319702, 17.0], [341.377106, 96.0], [341.427002, 16.0], [341.484985, 13.0], [342.557098, 38.0], [349.014191, 15.0], [352.822815, 42.0], [397.114502, 34.0], [398.099792, 32.0], [409.191498, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 251.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S091:scan:9529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333001", "EXTRACTSCAN": "11462", "SCANS": "11462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920600000-8c3040b45d55d901fc1a"}, "peaks": [[107.034798, 27.0], [123.041603, 62.0], [132.040207, 40.0], [134.059402, 154.0], [135.062195, 20.0], [145.061798, 31.0], [160.035202, 22.0], [163.031097, 11.0], [178.0495, 999.0], [179.052002, 140.0], [202.0383, 37.0], [210.073898, 25.0], [233.009399, 13.0], [252.082794, 41.0], [252.100601, 20.0], [258.007385, 317.0], [379.04361, 67.0], [379.075195, 17.0], [379.091705, 17.0], [423.117798, 36.0], [423.141113, 36.0], [425.092987, 338.0], [425.108093, 35.0], [425.150696, 27.0], [425.178497, 54.0], [426.061005, 71.0], [426.104492, 161.0], [426.1922, 71.0], [427.126099, 72.0], [429.088989, 54.0], [429.173706, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 164.0473 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:1826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333002", "EXTRACTSCAN": "11463", "SCANS": "11463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-c195cd98d49f6fc5def9"}, "peaks": [[55.4198, 20.0], [63.117699, 22.0], [75.4664, 21.0], [94.028503, 495.0], [120.044098, 108.0], [122.023201, 55.0], [124.038803, 146.0], [136.038803, 81.0], [138.054901, 118.0], [144.195801, 21.0], [150.055206, 32.0], [150.209702, 25.0], [152.035004, 26.0], [166.049606, 137.0], [168.065399, 999.0], [332.113007, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Fabesetron (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_503:scan:6635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333003", "EXTRACTSCAN": "11464", "SCANS": "11464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000w-8980000000-9487256093448362781c"}, "peaks": [[62.2985, 43.0], [81.045601, 924.0], [84.738503, 57.0], [89.480301, 56.0], [121.5784, 57.0], [160.833496, 49.0], [198.092407, 999.0], [237.446899, 52.0], [266.689697, 56.0], [280.097595, 82.0], [292.145691, 842.0], [311.924988, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 305.0712 Da; putative annotation: N/A; putative formula: C9H16N5O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3D:scan:938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333004", "EXTRACTSCAN": "11465", "SCANS": "11465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0690000000-12b8a2f68e2e52a96fab"}, "peaks": [[59.254902, 23.0], [62.430099, 18.0], [82.522003, 21.0], [100.024498, 17.0], [107.711197, 18.0], [130.087997, 18.0], [133.015106, 29.0], [148.760803, 25.0], [148.767197, 30.0], [148.774002, 35.0], [148.780502, 46.0], [148.787598, 40.0], [148.794495, 32.0], [148.800903, 23.0], [148.807602, 25.0], [150.041794, 333.0], [155.357697, 21.0], [173.457001, 44.0], [173.464798, 25.0], [176.057404, 33.0], [266.07251, 22.0], [266.089294, 999.0], [266.105896, 27.0], [304.062805, 61.0], [327.234589, 20.0], [524.659424, 18.0], [571.138489, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-Phe (delta mass: 44.0277 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_II_MSMS:scan:2911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333005", "EXTRACTSCAN": "11466", "SCANS": "11466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0982000000-5fc20f8da95b181ab211"}, "peaks": [[53.539101, 12.0], [64.8936, 18.0], [64.895401, 17.0], [94.166496, 10.0], [101.3508, 12.0], [107.594498, 12.0], [123.819199, 10.0], [124.126297, 10.0], [124.131699, 10.0], [126.067902, 23.0], [127.052002, 50.0], [135.0905, 13.0], [144.078506, 556.0], [147.0457, 54.0], [164.072403, 363.0], [164.080505, 15.0], [225.061996, 23.0], [248.141205, 30.0], [274.715607, 11.0], [292.131714, 999.0], [304.019104, 18.0], [336.158203, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 266.1557 Da; putative annotation: N/A; putative formula: C13H22N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333006", "EXTRACTSCAN": "11467", "SCANS": "11467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0692030000-e7f7d8ad87eac333e2be"}, "peaks": [[78.958801, 70.0], [152.989105, 71.0], [152.990906, 257.0], [152.992706, 577.0], [152.994507, 925.0], [152.996307, 999.0], [152.998093, 675.0], [152.999893, 349.0], [153.001694, 102.0], [222.996094, 68.0], [222.999207, 110.0], [223.002396, 115.0], [223.0056, 76.0], [241.002701, 103.0], [241.006302, 225.0], [241.009796, 357.0], [241.013397, 367.0], [241.016907, 242.0], [241.020493, 122.0], [265.137085, 93.0], [265.141205, 210.0], [265.145386, 337.0], [265.149414, 358.0], [265.153503, 240.0], [265.157593, 123.0], [279.223114, 195.0], [279.227509, 362.0], [279.231995, 509.0], [279.236389, 438.0], [279.240814, 267.0], [279.245209, 111.0], [281.238586, 70.0], [281.243011, 132.0], [281.247498, 189.0], [281.252014, 164.0], [281.2565, 100.0], [315.038696, 185.0], [315.044006, 316.0], [315.049286, 396.0], [315.054596, 298.0], [315.059906, 171.0], [595.247681, 74.0], [595.261475, 247.0], [595.275208, 426.0], [595.289001, 554.0], [595.302795, 430.0], [595.316528, 254.0], [595.330322, 91.0], [596.281372, 71.0], [596.295227, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 288.1378 Da; putative annotation: N/A; putative formula: C18H16N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333007", "EXTRACTSCAN": "11468", "SCANS": "11468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0892050000-cd62daffe4a70757c619"}, "peaks": [[68.878998, 48.0], [78.958397, 58.0], [78.959, 66.0], [78.959702, 44.0], [152.989502, 104.0], [152.991302, 327.0], [152.992996, 654.0], [152.994797, 999.0], [152.996597, 979.0], [152.998398, 621.0], [153.000198, 287.0], [153.001999, 69.0], [222.997299, 63.0], [223.000504, 93.0], [223.003601, 85.0], [223.006805, 51.0], [241.003494, 116.0], [241.007095, 228.0], [241.010605, 340.0], [241.014206, 318.0], [241.0177, 197.0], [241.021301, 87.0], [265.138397, 93.0], [265.142487, 185.0], [265.146515, 280.0], [265.150604, 266.0], [265.154694, 165.0], [265.158813, 72.0], [279.219788, 72.0], [279.224213, 215.0], [279.228607, 368.0], [279.233093, 474.0], [279.237488, 363.0], [279.241913, 210.0], [279.246307, 64.0], [315.03421, 79.0], [315.03949, 193.0], [315.0448, 318.0], [315.05011, 362.0], [315.055389, 253.0], [315.060699, 135.0], [595.250671, 143.0], [595.264526, 364.0], [595.27832, 604.0], [595.292114, 708.0], [595.305786, 505.0], [595.31958, 275.0], [595.333374, 82.0], [596.285217, 69.0], [596.299011, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.566000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_3:scan:5197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333008", "EXTRACTSCAN": "11469", "SCANS": "11469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009100300-ad7b9efeb8338ddce609"}, "peaks": [[202.078796, 22.0], [259.243286, 54.0], [303.233398, 999.0], [304.236694, 12.0], [446.304413, 42.0], [464.315002, 144.0], [750.543579, 391.0], [751.549377, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 313.1712 Da; putative annotation: N/A; putative formula: C16H27NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_3_NEG_C18:scan:10389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333009", "EXTRACTSCAN": "11470", "SCANS": "11470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-9632000000-1f3f29e05aea6320a4f1"}, "peaks": [[54.903198, 23.0], [57.034302, 60.0], [59.013599, 434.0], [71.013603, 202.0], [72.530502, 23.0], [72.992996, 39.0], [73.029099, 33.0], [75.008499, 194.0], [85.029198, 535.0], [87.008598, 108.0], [89.024101, 71.0], [95.013603, 169.0], [98.287903, 22.0], [99.008598, 230.0], [103.003601, 95.0], [110.375, 20.0], [113.0242, 999.0], [115.003799, 58.0], [116.927902, 32.0], [117.018997, 87.0], [129.018997, 85.0], [175.024796, 146.0], [178.289398, 29.0], [224.061798, 112.0], [224.564102, 60.0], [225.062195, 29.0], [270.509491, 24.0], [296.131195, 64.0], [297.138, 588.0], [312.161499, 601.0], [432.464111, 27.0], [488.192902, 151.0], [488.2659, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 104.0264 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run932:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333010", "EXTRACTSCAN": "11471", "SCANS": "11471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-1900013000-ee339a46cc661dee4f7d"}, "peaks": [[81.034302, 20.0], [83.050003, 149.0], [93.034401, 12.0], [101.024498, 38.0], [103.003899, 14.0], [109.029602, 109.0], [111.044998, 17.0], [121.029602, 999.0], [123.045303, 79.0], [137.024506, 196.0], [155.035095, 96.0], [509.145386, 203.0], [631.182617, 658.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 215.1592 Da; putative annotation: N/A; putative formula: C9H21N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333011", "EXTRACTSCAN": "11472", "SCANS": "11472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9341000000-5be4f93ed8da2ee85629"}, "peaks": [[57.033298, 90.0], [59.0126, 520.0], [59.014999, 95.0], [71.012398, 309.0], [72.991699, 213.0], [75.007202, 350.0], [76.010597, 105.0], [85.028099, 824.0], [86.031303, 236.0], [87.007202, 113.0], [88.714302, 94.0], [89.022903, 153.0], [95.012299, 189.0], [99.007301, 204.0], [113.0233, 577.0], [114.026398, 215.0], [131.084396, 105.0], [167.142807, 198.0], [168.146606, 219.0], [193.034302, 167.0], [211.617905, 102.0], [212.819794, 94.0], [213.149002, 605.0], [214.153, 999.0], [338.595398, 98.0], [390.185211, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 180.1148 Da; putative annotation: N/A; putative formula: C11H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333012", "EXTRACTSCAN": "11473", "SCANS": "11473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9501000000-a0892734b594ac226012"}, "peaks": [[58.4776, 232.0], [59.012402, 843.0], [67.564796, 236.0], [71.012497, 606.0], [72.9916, 832.0], [73.440102, 251.0], [75.007301, 458.0], [82.764503, 280.0], [84.055199, 220.0], [85.027901, 762.0], [89.023003, 554.0], [91.802902, 322.0], [94.365196, 262.0], [94.452301, 295.0], [100.370399, 276.0], [101.022903, 307.0], [103.002197, 265.0], [113.022797, 999.0], [153.127106, 836.0], [193.033798, 376.0], [197.060501, 594.0], [242.385696, 311.0], [346.465393, 304.0], [373.148987, 536.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 162.0308 Da; putative annotation: N/A; putative formula: C3H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333013", "EXTRACTSCAN": "11474", "SCANS": "11474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-741dc8a4dcb508506fac"}, "peaks": [[59.017502, 16.0], [89.025497, 40.0], [101.024803, 21.0], [113.020401, 22.0], [132.0242, 24.0], [133.028595, 147.0], [135.044098, 30.0], [161.022705, 999.0], [162.029602, 19.0], [162.056305, 11.0], [179.035095, 45.0], [189.053406, 12.0], [323.074188, 11.0], [341.103912, 16.0], [503.14801, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 161.0396 Da; putative annotation: N/A; putative formula: C9H8NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333014", "EXTRACTSCAN": "11475", "SCANS": "11475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-1900000000-b8a0ed3d06571e4cf924"}, "peaks": [[68.999603, 272.0], [69.0103, 77.0], [70.009003, 48.0], [96.961998, 84.0], [96.993401, 154.0], [120.008003, 405.0], [134.021896, 33.0], [134.030106, 17.0], [148.004898, 999.0], [148.020599, 61.0], [149.010498, 226.0], [150.018906, 52.0], [162.018097, 118.0], [162.033401, 18.0], [163.025208, 281.0], [163.033401, 164.0], [164.037003, 320.0], [173.017303, 19.0], [178.016006, 76.0], [178.048798, 190.0], [178.060394, 57.0], [179.019699, 57.0], [179.031494, 38.0], [189.002899, 20.0], [190.014099, 89.0], [191.030304, 197.0], [218.009506, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 63.0358 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_08_Algae_11:scan:891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333015", "EXTRACTSCAN": "11476", "SCANS": "11476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-9820000000-cd2a92e77d43b892bb7e"}, "peaks": [[47.2033, 34.0], [48.377602, 46.0], [52.477798, 36.0], [55.0187, 75.0], [57.034401, 97.0], [59.013599, 576.0], [62.3932, 36.0], [69.0345, 48.0], [71.013603, 415.0], [73.029297, 169.0], [73.031303, 31.0], [75.008698, 59.0], [81.3536, 33.0], [84.727501, 32.0], [85.029297, 259.0], [89.024399, 86.0], [91.563301, 36.0], [91.669098, 32.0], [93.658096, 30.0], [97.029297, 67.0], [101.0242, 563.0], [112.615097, 39.0], [113.0243, 90.0], [115.0401, 74.0], [119.582802, 35.0], [131.034805, 57.0], [134.882202, 36.0], [160.527603, 41.0], [161.045807, 37.0], [163.061096, 999.0], [173.472504, 85.0], [180.541794, 37.0], [194.628098, 40.0], [202.078796, 264.0], [211.185104, 38.0], [283.118591, 152.0], [283.154999, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 240.0397 Da; putative annotation: N/A; putative formula: C18H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-2-E099_IR002__084:scan:3024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333016", "EXTRACTSCAN": "11477", "SCANS": "11477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9501000000-6f1069e2ea51eeadc435"}, "peaks": [[50.243301, 126.0], [53.756401, 135.0], [53.797199, 144.0], [59.0121, 999.0], [60.151402, 126.0], [60.5546, 130.0], [71.012199, 716.0], [85.027901, 195.0], [89.022598, 286.0], [101.022797, 617.0], [104.012901, 153.0], [113.022797, 269.0], [115.486099, 150.0], [119.033501, 175.0], [139.546906, 199.0], [179.054794, 215.0], [292.159088, 152.0], [355.219086, 179.0], [381.747894, 167.0], [419.096497, 220.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 206.1151 Da; putative annotation: N/A; putative formula: C9H18O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333017", "EXTRACTSCAN": "11478", "SCANS": "11478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9720000000-ead0fbeba3bf29333405"}, "peaks": [[55.017601, 64.0], [57.0331, 31.0], [58.004601, 19.0], [59.012501, 348.0], [69.032997, 15.0], [71.008598, 31.0], [71.012398, 636.0], [72.991501, 52.0], [73.0243, 19.0], [73.028099, 334.0], [75.007004, 25.0], [80.963699, 17.0], [83.012398, 162.0], [85.028099, 359.0], [87.007202, 40.0], [87.054802, 16.0], [87.1446, 15.0], [89.023003, 203.0], [91.798401, 43.0], [95.012199, 34.0], [97.028099, 44.0], [99.007301, 183.0], [101.016296, 39.0], [101.023003, 999.0], [101.028198, 16.0], [101.0299, 22.0], [112.0028, 23.0], [113.023003, 387.0], [115.038498, 35.0], [124.005898, 33.0], [125.022903, 44.0], [125.033997, 15.0], [129.018707, 15.0], [131.033493, 48.0], [143.033798, 43.0], [158.5439, 16.0], [159.029007, 77.0], [161.044403, 343.0], [181.875305, 19.0], [187.035294, 53.0], [195.042999, 17.0], [235.100403, 16.0], [235.117996, 731.0], [235.142395, 17.0], [248.557907, 16.0], [251.0345, 62.0], [279.108093, 23.0], [307.097595, 50.0], [367.117401, 39.0], [367.160889, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 5-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 175.9795 Da; putative annotation: N/A; putative formula: C6N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:3836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333018", "EXTRACTSCAN": "11479", "SCANS": "11479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-3980000000-e14599ed187235fef5c6"}, "peaks": [[54.468102, 36.0], [60.677898, 35.0], [67.057503, 35.0], [71.606903, 36.0], [75.9627, 35.0], [78.958702, 98.0], [85.446297, 36.0], [93.045799, 60.0], [97.599602, 36.0], [124.349701, 38.0], [147.043594, 313.0], [148.051498, 448.0], [160.774399, 35.0], [165.054306, 91.0], [191.033493, 77.0], [192.041397, 70.0], [220.072601, 999.0], [227.647705, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 88.0182 Da; putative annotation: N/A; putative formula: C2H5N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333019", "EXTRACTSCAN": "11480", "SCANS": "11480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9410000001-a7ccc48b3c28059e1731"}, "peaks": [[71.012398, 853.0], [73.028099, 150.0], [75.007401, 281.0], [83.012497, 164.0], [85.028, 999.0], [85.0326, 75.0], [87.007599, 222.0], [89.023102, 509.0], [89.028099, 97.0], [95.012199, 291.0], [95.076202, 58.0], [99.007202, 369.0], [101.022797, 702.0], [113.023102, 595.0], [119.033798, 181.0], [129.0336, 68.0], [131.034195, 239.0], [144.887604, 61.0], [161.044296, 372.0], [209.420807, 67.0], [221.066406, 262.0], [275.589905, 62.0], [294.912598, 66.0], [913.964783, 77.0], [957.50592, 324.0], [989.657776, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 522.1748 Da; putative annotation: N/A; putative formula: C25H30O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333020", "EXTRACTSCAN": "11481", "SCANS": "11481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adj-9512001000-47f01a5bcb68a2382e75"}, "peaks": [[59.012501, 999.0], [67.017403, 169.0], [68.774696, 60.0], [68.996803, 297.0], [69.033096, 117.0], [69.195801, 304.0], [69.200104, 171.0], [71.012497, 499.0], [73.028198, 292.0], [85.028397, 69.0], [89.023003, 652.0], [95.012299, 64.0], [95.049004, 357.0], [96.775597, 106.0], [96.781502, 106.0], [99.0075, 349.0], [99.414101, 59.0], [101.023201, 458.0], [111.0075, 348.0], [111.600403, 62.0], [113.023102, 81.0], [115.145302, 52.0], [117.518898, 50.0], [121.028099, 234.0], [123.043701, 92.0], [125.023003, 146.0], [127.0382, 70.0], [131.0336, 111.0], [132.973404, 60.0], [139.002396, 120.0], [139.038498, 106.0], [147.044296, 63.0], [149.023407, 290.0], [149.0439, 447.0], [165.054703, 86.0], [169.012497, 98.0], [201.764206, 53.0], [236.694199, 59.0], [275.092712, 739.0], [307.081207, 497.0], [345.097107, 111.0], [377.123688, 538.0], [411.322998, 61.0], [460.116486, 69.0], [535.16333, 80.0], [548.444885, 56.0], [603.876282, 64.0], [626.726318, 67.0], [654.522705, 73.0], [671.216187, 829.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 70.0412 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0112_3:scan:623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333021", "EXTRACTSCAN": "11482", "SCANS": "11482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1900000000-3c374515b0a2a870753a"}, "peaks": [[57.033298, 21.0], [61.987, 45.0], [65.001999, 106.0], [81.033302, 14.0], [83.010201, 12.0], [83.012604, 114.0], [85.064499, 37.0], [92.927597, 26.0], [103.9189, 812.0], [103.924698, 14.0], [109.064598, 113.0], [122.035896, 11.0], [123.043999, 46.0], [125.023201, 999.0], [125.027702, 10.0], [126.026604, 44.0], [126.903702, 28.0], [127.075203, 41.0], [130.991302, 78.0], [149.912003, 214.0], [150.9142, 37.0], [151.075302, 186.0], [151.111404, 20.0], [160.841003, 17.0], [166.909698, 12.0], [167.922699, 25.0], [194.0811, 15.0], [194.9048, 17.0], [195.065506, 170.0], [195.137405, 12.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 340.2258 Da; putative annotation: N/A; putative formula: C20H36S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333022", "EXTRACTSCAN": "11483", "SCANS": "11483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m60-9501400000-2b7ba20bdab3f5c51558"}, "peaks": [[53.473099, 13.0], [53.475899, 46.0], [55.018002, 76.0], [57.0336, 43.0], [59.012901, 514.0], [71.013, 589.0], [72.992302, 21.0], [73.028702, 217.0], [83.013199, 107.0], [85.0289, 278.0], [87.008102, 29.0], [89.023804, 143.0], [95.013298, 39.0], [97.028999, 24.0], [99.0084, 79.0], [101.024002, 654.0], [113.0242, 259.0], [119.034698, 48.0], [125.0243, 24.0], [129.019196, 11.0], [131.0345, 10.0], [143.034897, 41.0], [159.029602, 51.0], [161.045303, 282.0], [179.056, 22.0], [221.067001, 20.0], [319.212585, 308.0], [481.265015, 999.0], [481.321686, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 71.0006 Da; putative annotation: N/A; putative formula: C2HNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_08:scan:2179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333023", "EXTRACTSCAN": "11484", "SCANS": "11484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-b4d39a33b2ebf308e0f3"}, "peaks": [[50.090199, 85.0], [60.230301, 34.0], [65.997002, 116.0], [68.012398, 54.0], [68.993896, 59.0], [68.997498, 38.0], [74.635803, 42.0], [84.890701, 36.0], [90.901802, 44.0], [92.916702, 258.0], [92.924103, 156.0], [92.990402, 121.0], [95.028099, 53.0], [109.040703, 592.0], [110.024498, 570.0], [119.0242, 52.0], [135.896194, 40.0], [135.905899, 43.0], [137.0289, 999.0], [137.042297, 977.0], [146.001999, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 476.3869 Da; putative annotation: N/A; putative formula: C30H52O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.432000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:2695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333024", "EXTRACTSCAN": "11485", "SCANS": "11485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-7900010000-f2fb0ec09b171d624981"}, "peaks": [[59.012402, 335.0], [65.617798, 54.0], [71.012299, 948.0], [72.991302, 45.0], [73.028, 360.0], [83.012199, 73.0], [85.028099, 346.0], [85.822502, 50.0], [89.022797, 208.0], [97.028, 64.0], [99.007301, 93.0], [101.022903, 999.0], [104.999702, 61.0], [113.022903, 662.0], [130.691193, 57.0], [152.740005, 58.0], [159.029007, 180.0], [161.044403, 926.0], [170.440598, 58.0], [183.669907, 55.0], [187.096405, 65.0], [201.730698, 50.0], [243.639099, 56.0], [293.212311, 81.0], [591.427429, 544.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 354.2046 Da; putative annotation: N/A; putative formula: C19H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096889_n:scan:1090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333025", "EXTRACTSCAN": "11486", "SCANS": "11486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9b-9700000000-cdab09a26fef31aa6b97"}, "peaks": [[55.5336, 77.0], [59.012402, 493.0], [64.297302, 94.0], [71.012299, 396.0], [73.027901, 194.0], [75.007401, 481.0], [78.192902, 86.0], [79.677101, 95.0], [83.669701, 82.0], [89.022903, 755.0], [97.546898, 88.0], [99.007301, 117.0], [101.022903, 405.0], [113.022903, 177.0], [125.023201, 298.0], [131.033493, 117.0], [145.085907, 999.0], [149.044601, 239.0], [168.005005, 238.0], [197.044495, 116.0], [248.000397, 115.0], [371.206787, 180.0], [503.137512, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 648.2122 Da; putative annotation: Maltotetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333026", "EXTRACTSCAN": "11487", "SCANS": "11487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3b-4922000000-20c1fd27da6781c3e87d"}, "peaks": [[59.012901, 242.0], [71.012901, 197.0], [73.028503, 237.0], [74.388397, 193.0], [89.0233, 999.0], [101.023399, 726.0], [113.023399, 586.0], [131.033905, 724.0], [143.034698, 254.0], [146.149994, 215.0], [149.044907, 678.0], [161.0448, 561.0], [161.281006, 198.0], [179.055298, 259.0], [221.065796, 340.0], [221.2258, 403.0], [251.078094, 349.0], [331.833496, 209.0], [395.117615, 584.0], [395.687592, 210.0], [450.845886, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 792.4276 Da; putative annotation: (2S,3S,4S,5R,6R)-6-[[(3S,4R,6aR,6bS,8aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; putative formula: C42H64O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333027", "EXTRACTSCAN": "11488", "SCANS": "11488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-5901000000-29f0c688fcef008d807a"}, "peaks": [[71.012398, 322.0], [72.991699, 395.0], [73.028198, 72.0], [74.432198, 33.0], [75.007401, 306.0], [81.596397, 32.0], [85.028099, 511.0], [87.007301, 117.0], [87.143402, 40.0], [89.022903, 130.0], [95.0121, 61.0], [99.007202, 267.0], [101.023003, 80.0], [103.002502, 219.0], [105.017502, 36.0], [109.028099, 52.0], [113.023003, 999.0], [115.002502, 84.0], [117.017601, 55.0], [121.725403, 36.0], [121.9282, 36.0], [129.018005, 61.0], [131.033203, 74.0], [132.0513, 34.0], [133.027802, 44.0], [134.035995, 54.0], [135.043793, 641.0], [157.012695, 57.0], [161.022995, 359.0], [167.954102, 44.0], [175.023895, 196.0], [179.033707, 305.0], [179.137497, 33.0], [193.034302, 439.0], [197.0448, 140.0], [235.046005, 55.0], [267.067993, 50.0], [285.040802, 66.0], [300.194611, 39.0], [300.229095, 35.0], [304.810394, 48.0], [311.055695, 61.0], [351.056488, 706.0], [471.348907, 74.0], [647.370728, 51.0], [805.405029, 47.0], [823.410522, 174.0], [824.404297, 43.0], [921.244873, 51.0], [985.450806, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 148.0165 Da; putative annotation: Piperonylic Acid; putative formula: C8H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_506:scan:6615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333028", "EXTRACTSCAN": "11489", "SCANS": "11489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap3-9700000000-b4a5df9158e22924eb43"}, "peaks": [[55.096199, 112.0], [57.033901, 228.0], [63.023399, 462.0], [64.942398, 130.0], [65.0028, 497.0], [65.0392, 361.0], [67.0186, 381.0], [83.013702, 489.0], [91.018799, 999.0], [95.013702, 170.0], [99.926003, 578.0], [102.005203, 142.0], [107.014, 369.0], [108.825996, 162.0], [109.029503, 855.0], [109.781303, 133.0], [124.016701, 189.0], [135.008896, 617.0], [151.003601, 240.0], [151.039902, 138.0], [152.011597, 180.0], [153.019394, 395.0], [163.003799, 143.0], [195.686401, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.2136 Da; putative annotation: 3.alpha.,4.beta.,3.alpha.-Galactotetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097165_n:scan:158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333029", "EXTRACTSCAN": "11490", "SCANS": "11490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-9600000000-d5e511777cc41c011d3e"}, "peaks": [[51.264301, 224.0], [59.012402, 447.0], [70.120499, 214.0], [71.012497, 274.0], [78.4104, 243.0], [78.532997, 270.0], [81.862701, 231.0], [85.075699, 293.0], [89.023003, 873.0], [96.958702, 999.0], [101.022903, 565.0], [113.0233, 409.0], [119.034401, 251.0], [139.127701, 270.0], [161.0448, 936.0], [179.055206, 526.0], [213.604797, 286.0], [606.688904, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 326.1365 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333030", "EXTRACTSCAN": "11491", "SCANS": "11491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0itj-9502000000-5a679a7a43089d8242b3"}, "peaks": [[50.278099, 18.0], [55.0173, 24.0], [57.033199, 70.0], [57.9888, 20.0], [59.012402, 278.0], [65.664101, 21.0], [66.503899, 18.0], [71.012398, 297.0], [72.9916, 295.0], [73.028, 95.0], [75.007202, 544.0], [83.012398, 42.0], [84.020203, 21.0], [85.028, 649.0], [87.007103, 134.0], [89.022903, 122.0], [95.012398, 115.0], [97.028, 45.0], [99.007301, 630.0], [101.023003, 91.0], [103.002197, 124.0], [111.0065, 27.0], [113.014999, 36.0], [113.023003, 999.0], [113.028999, 23.0], [115.002296, 63.0], [117.017998, 63.0], [129.017899, 78.0], [131.0336, 77.0], [133.013199, 38.0], [139.002304, 40.0], [157.013306, 75.0], [167.106995, 77.0], [173.044403, 30.0], [175.024094, 76.0], [193.0345, 205.0], [213.963501, 21.0], [229.460098, 21.0], [235.044693, 60.0], [351.056, 823.0], [362.182709, 31.0], [519.168518, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 46.0571 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "694.687000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_59.48:scan:3125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333031", "EXTRACTSCAN": "11492", "SCANS": "11492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ke-0016009000-ca011ab87e1cbd8aef44"}, "peaks": [[237.221298, 122.0], [263.236908, 101.0], [266.246796, 19.0], [268.26239, 28.0], [349.346497, 193.0], [365.377686, 23.0], [366.37149, 165.0], [367.356415, 119.0], [392.386993, 717.0], [408.382111, 114.0], [600.602295, 155.0], [616.598877, 149.0], [618.614502, 241.0], [630.609985, 10.0], [646.572815, 18.0], [648.62323, 999.0], [649.638916, 12.0], [694.633301, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 386.1587 Da; putative annotation: N/A; putative formula: C19H30O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_21RF17250_NEG:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333032", "EXTRACTSCAN": "11493", "SCANS": "11493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6800910000-0179a316bf1c3e77a35f"}, "peaks": [[59.012501, 118.0], [67.650398, 157.0], [67.654297, 76.0], [71.012497, 134.0], [89.023003, 277.0], [100.643898, 38.0], [101.023102, 170.0], [104.124901, 30.0], [113.023102, 62.0], [131.033905, 133.0], [137.256302, 30.0], [149.044601, 291.0], [161.044601, 60.0], [165.293304, 31.0], [191.055405, 113.0], [192.822693, 35.0], [223.896103, 30.0], [336.055908, 39.0], [445.111298, 35.0], [489.197601, 999.0], [535.205505, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:1589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333033", "EXTRACTSCAN": "11494", "SCANS": "11494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vr-1910000000-4cb4147276951afd587a"}, "peaks": [[55.017502, 24.0], [59.012501, 33.0], [67.017601, 30.0], [68.996498, 16.0], [69.033203, 77.0], [69.173203, 57.0], [69.177299, 34.0], [72.991699, 23.0], [79.955902, 42.0], [81.033302, 32.0], [93.033401, 19.0], [95.012497, 68.0], [95.048897, 27.0], [96.778099, 38.0], [97.028099, 45.0], [97.064499, 35.0], [99.007401, 24.0], [107.012497, 645.0], [107.048897, 34.0], [107.085197, 138.0], [108.020401, 18.0], [109.027802, 55.0], [109.064301, 18.0], [111.080101, 123.0], [121.028297, 19.0], [122.035301, 23.0], [123.007301, 222.0], [123.043602, 62.0], [123.080002, 18.0], [124.015602, 18.0], [125.022903, 460.0], [125.059303, 71.0], [125.095703, 106.0], [139.064102, 19.0], [139.075104, 546.0], [149.023605, 17.0], [151.002197, 222.0], [151.038498, 49.0], [151.075195, 91.0], [169.013, 999.0], [169.023605, 22.0], [169.0495, 16.0], [169.0858, 53.0], [183.065002, 19.0], [194.992203, 14.0], [195.029297, 17.0], [212.985199, 52.0], [213.003098, 360.0], [213.038803, 156.0], [213.0755, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 84.5189 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_M10_S3_W1:scan:3185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333034", "EXTRACTSCAN": "11495", "SCANS": "11495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-5931000000-b6f950095f8d2940dfb8"}, "peaks": [[62.964802, 19.0], [67.030296, 50.0], [78.959198, 999.0], [78.9683, 32.0], [96.969299, 185.0], [110.035301, 329.0], [111.019402, 797.0], [120.966003, 106.0], [141.102493, 29.0], [150.979401, 30.0], [158.917007, 31.0], [158.927704, 168.0], [174.977295, 160.0], [185.092194, 99.0], [192.9888, 227.0], [210.999298, 659.0], [272.956085, 20.0], [290.968597, 103.0], [304.041992, 63.0], [313.184906, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 236.1596 Da; putative annotation: N/A; putative formula: C15H24S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:13412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333035", "EXTRACTSCAN": "11496", "SCANS": "11496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9811010000-f112bb9f8892eb6bed16"}, "peaks": [[59.013, 204.0], [61.987598, 301.0], [65.341003, 57.0], [71.0131, 359.0], [78.985298, 148.0], [79.563202, 58.0], [79.956596, 71.0], [80.9646, 999.0], [80.966698, 93.0], [85.029099, 76.0], [87.008202, 136.0], [89.023903, 669.0], [91.912804, 98.0], [94.980499, 308.0], [100.898003, 60.0], [101.0242, 249.0], [105.117401, 61.0], [106.980499, 58.0], [107.140297, 55.0], [112.982101, 56.0], [112.985703, 188.0], [113.0243, 140.0], [115.920898, 70.0], [119.034897, 191.0], [130.086899, 58.0], [130.944107, 79.0], [134.975693, 103.0], [136.991302, 58.0], [143.034698, 100.0], [148.991104, 145.0], [152.986298, 224.0], [162.911194, 69.0], [164.986206, 374.0], [165.128296, 93.0], [170.363693, 64.0], [179.055695, 316.0], [183.138901, 440.0], [184.1418, 68.0], [225.007706, 328.0], [253.218002, 81.0], [275.202515, 63.0], [277.217712, 79.0], [293.212891, 136.0], [299.042786, 66.0], [314.070587, 63.0], [341.108795, 379.0], [492.702698, 66.0], [519.428711, 60.0], [559.460693, 57.0], [577.26709, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 362.2451 Da; putative annotation: N/A; putative formula: C16H35N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:12325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333036", "EXTRACTSCAN": "11497", "SCANS": "11497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9410000000-352f2a1267b7fc95615d"}, "peaks": [[50.8241, 100.0], [53.5751, 100.0], [59.013, 728.0], [61.987499, 152.0], [62.008202, 102.0], [62.3554, 115.0], [63.6707, 99.0], [66.701202, 110.0], [70.611702, 117.0], [71.013199, 603.0], [75.008102, 169.0], [76.659798, 133.0], [84.955803, 108.0], [89.024002, 999.0], [91.913399, 151.0], [96.790497, 121.0], [98.004601, 124.0], [101.0243, 232.0], [108.752098, 108.0], [112.985703, 124.0], [113.024399, 516.0], [119.034897, 357.0], [125.262001, 132.0], [149.945404, 124.0], [151.780899, 131.0], [179.056198, 350.0], [197.843903, 156.0], [210.2397, 119.0], [217.636505, 112.0], [249.061005, 151.0], [268.180786, 127.0], [312.964508, 129.0], [366.182709, 123.0], [480.355011, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 252.0999 Da; putative annotation: N/A; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run640:scan:1970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333037", "EXTRACTSCAN": "11498", "SCANS": "11498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-0920100000-93b971daee294fc5fc21"}, "peaks": [[65.003197, 16.0], [81.0345, 70.0], [93.034599, 150.0], [95.013901, 80.0], [96.9599, 13.0], [107.013901, 304.0], [108.021797, 100.0], [109.029602, 515.0], [109.596802, 14.0], [111.045303, 23.0], [121.029602, 69.0], [123.008904, 475.0], [123.045303, 33.0], [124.016701, 78.0], [125.024498, 56.0], [135.009094, 15.0], [137.024506, 399.0], [145.029404, 18.0], [147.901306, 20.0], [147.9104, 24.0], [147.921204, 32.0], [147.929993, 25.0], [149.995895, 231.0], [151.003799, 999.0], [152.011703, 30.0], [153.0121, 22.0], [153.019394, 867.0], [153.026703, 24.0], [158.951096, 22.0], [165.019104, 23.0], [166.998703, 277.0], [168.006607, 14.0], [169.005997, 27.0], [169.014297, 926.0], [169.022995, 23.0], [173.502502, 15.0], [193.013901, 14.0], [202.044296, 34.0], [202.050201, 34.0], [202.078796, 482.0], [202.096603, 31.0], [202.100998, 48.0], [213.149399, 19.0], [257.04541, 83.0], [259.061096, 549.0], [301.071899, 59.0], [313.056793, 26.0], [375.108612, 22.0], [403.10321, 22.0], [421.114014, 881.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 56.0259 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_AAM:scan:1196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333038", "EXTRACTSCAN": "11499", "SCANS": "11499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9700000000-cde25c14eb2254cb131e"}, "peaks": [[55.0186, 329.0], [57.0336, 134.0], [59.014, 999.0], [61.987099, 93.0], [68.997002, 381.0], [69.0345, 49.0], [71.0131, 286.0], [71.021004, 87.0], [73.0289, 164.0], [80.965797, 80.0], [83.013802, 27.0], [85.026901, 136.0], [86.000397, 55.0], [87.009102, 717.0], [89.023399, 906.0], [92.054199, 113.0], [97.026901, 29.0], [101.023903, 193.0], [111.020897, 374.0], [112.026497, 141.0], [112.985802, 220.0], [113.027, 189.0], [134.022797, 68.0], [144.997406, 249.0], [145.055298, 107.0], [147.043503, 72.0], [148.047394, 252.0], [155.081207, 920.0], [163.007004, 208.0], [165.071503, 475.0], [191.082199, 163.0], [235.112396, 91.0], [235.159698, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 666.1944 Da; putative annotation: N/A; putative formula: C47H26N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run717:scan:2240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333039", "EXTRACTSCAN": "11500", "SCANS": "11500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0910382000-dfc4687967bfa63b6640"}, "peaks": [[109.029503, 109.0], [111.045197, 250.0], [113.024498, 19.0], [121.029602, 204.0], [123.045197, 287.0], [127.0401, 16.0], [137.024506, 223.0], [155.035095, 329.0], [161.045593, 65.0], [173.045593, 16.0], [173.497894, 40.0], [202.078796, 97.0], [285.0979, 51.0], [299.077209, 51.0], [317.087799, 48.0], [405.11911, 154.0], [423.1297, 377.0], [449.108887, 61.0], [455.119293, 22.0], [509.145508, 31.0], [517.317078, 99.0], [527.155823, 260.0], [543.150513, 41.0], [561.161072, 999.0], [587.139404, 10.0], [665.187012, 336.0], [679.370605, 10.0], [699.192505, 52.0], [1089.320435, 20.0], [1089.532104, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid benzyl ester (delta mass: 370.1109 Da; putative annotation: N/A; putative formula: C13H22O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:1876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333040", "EXTRACTSCAN": "11501", "SCANS": "11501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2940600000-fa1e75770e7bac5afb19"}, "peaks": [[83.013802, 29.0], [85.029503, 31.0], [89.024399, 12.0], [92.026802, 30.0], [93.034599, 356.0], [95.013901, 11.0], [101.024399, 67.0], [107.050301, 20.0], [113.024498, 56.0], [121.029602, 350.0], [136.016693, 15.0], [137.024506, 621.0], [143.034897, 15.0], [145.029602, 12.0], [151.040207, 12.0], [161.024506, 16.0], [161.045593, 62.0], [191.056396, 15.0], [197.060806, 102.0], [199.076508, 48.0], [202.078796, 74.0], [209.060699, 12.0], [221.066803, 18.0], [227.071396, 403.0], [281.066711, 117.0], [299.077301, 74.0], [353.087708, 66.0], [389.254608, 13.0], [443.119293, 999.0], [551.176819, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 88.0158 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333041", "EXTRACTSCAN": "11502", "SCANS": "11502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9330000000-8a73b10ef0ab6061c67e"}, "peaks": [[55.017899, 14.0], [57.033501, 42.0], [59.012699, 681.0], [59.263802, 11.0], [71.012703, 167.0], [72.992104, 20.0], [73.028397, 20.0], [74.023697, 37.0], [75.007698, 174.0], [75.027, 12.0], [78.957802, 10.0], [83.012703, 12.0], [85.028397, 647.0], [87.007698, 247.0], [89.0233, 364.0], [94.028702, 19.0], [97.028397, 124.0], [99.007599, 62.0], [101.023399, 47.0], [105.018303, 201.0], [111.007797, 20.0], [113.0233, 35.0], [117.018303, 14.0], [119.033997, 17.0], [121.049698, 10.0], [128.034393, 26.0], [129.018204, 186.0], [131.034103, 27.0], [141.017899, 26.0], [146.969696, 33.0], [149.044693, 25.0], [159.0289, 67.0], [164.943497, 11.0], [168.014404, 37.0], [177.039597, 86.0], [195.0504, 120.0], [207.049896, 15.0], [219.050903, 15.0], [237.061203, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 642.2039 Da; putative annotation: N/A; putative formula: C28H42N4O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333042", "EXTRACTSCAN": "11503", "SCANS": "11503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l9-6910000000-7d2aa64942b5860457c7"}, "peaks": [[59.012798, 476.0], [63.0783, 113.0], [71.012802, 488.0], [73.028801, 141.0], [85.028503, 231.0], [89.023399, 535.0], [101.023399, 416.0], [113.023399, 999.0], [128.034393, 307.0], [128.710495, 119.0], [131.033997, 780.0], [149.044098, 269.0], [220.731598, 308.0], [224.749298, 143.0], [276.091797, 128.0], [330.237, 129.0], [482.715912, 170.0], [710.362305, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 129.0426 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333043", "EXTRACTSCAN": "11504", "SCANS": "11504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-60dbe4a2d23a071ce6e4"}, "peaks": [[52.004398, 23.0], [59.012901, 56.0], [64.768204, 20.0], [71.012901, 91.0], [72.992104, 39.0], [75.0075, 48.0], [80.706299, 24.0], [85.028702, 40.0], [87.007896, 34.0], [89.023399, 57.0], [91.655998, 20.0], [98.023903, 23.0], [99.007797, 100.0], [100.038902, 19.0], [102.018997, 78.0], [105.297096, 22.0], [112.038902, 27.0], [113.023499, 26.0], [116.070503, 60.0], [117.018402, 45.0], [117.074303, 26.0], [123.1129, 22.0], [128.034302, 999.0], [128.045197, 47.0], [129.018494, 193.0], [130.086197, 41.0], [130.652802, 23.0], [131.034607, 28.0], [142.480392, 20.0], [146.044693, 28.0], [149.982101, 27.0], [158.045303, 26.0], [159.029404, 56.0], [170.045303, 29.0], [177.039703, 405.0], [188.091995, 50.0], [191.945099, 26.0], [200.070801, 29.0], [218.081802, 47.0], [306.085114, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 25.9792 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333044", "EXTRACTSCAN": "11505", "SCANS": "11505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0900000000-e718521fc080d9febb1b"}, "peaks": [[81.034103, 15.0], [91.018799, 12.0], [107.050102, 10.0], [108.021698, 19.0], [109.029602, 742.0], [109.041496, 12.0], [109.065903, 48.0], [111.045197, 14.0], [125.024498, 20.0], [135.045395, 15.0], [149.024704, 18.0], [152.895096, 10.0], [153.019394, 999.0], [153.054703, 39.0], [153.091904, 22.0], [167.035202, 48.0], [178.998596, 32.0], [197.009201, 408.0], [197.045593, 74.0], [197.081299, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 57.9584 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:5606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333045", "EXTRACTSCAN": "11506", "SCANS": "11506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190040000-6c596b0299d01ed9308a"}, "peaks": [[56.5877, 25.0], [78.959198, 19.0], [152.996002, 184.0], [171.006195, 11.0], [227.032196, 52.0], [245.043396, 15.0], [281.248688, 999.0], [509.288605, 492.0], [567.242371, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 58.0049 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:2013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333046", "EXTRACTSCAN": "11507", "SCANS": "11507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1920000000-3566e20a01858b504432"}, "peaks": [[59.0121, 51.0], [72.991402, 136.0], [75.007103, 54.0], [121.027702, 10.0], [123.044098, 14.0], [136.015198, 417.0], [137.022995, 20.0], [151.038803, 999.0], [181.049393, 15.0], [227.055405, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 809.5942 Da; putative annotation: N/A; putative formula: C46H84NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1532.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S01:scan:3533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333047", "EXTRACTSCAN": "11508", "SCANS": "11508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0006100900-1a187c0cf01a80f07ea0"}, "peaks": [[140.012207, 29.0], [196.038696, 38.0], [205.196198, 20.0], [239.237, 21.0], [259.242615, 69.0], [300.967896, 26.0], [303.233612, 674.0], [304.237793, 32.0], [418.273102, 54.0], [436.283905, 125.0], [722.513794, 999.0], [723.516602, 85.0], [1532.109619, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Docosahexaenoyl-1-stearoyl-sn-glycero-3-phosphoethanolamine (delta mass: 785.5933 Da; putative annotation: N/A; putative formula: C55H79NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1576.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S01:scan:3548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333048", "EXTRACTSCAN": "11509", "SCANS": "11509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0031000900-b02a832ff2d84e5e43d8"}, "peaks": [[140.0121, 45.0], [196.038193, 38.0], [229.195694, 21.0], [283.267792, 414.0], [284.27121, 19.0], [327.233612, 210.0], [328.236115, 11.0], [480.310486, 47.0], [790.540771, 999.0], [790.676575, 12.0], [791.544128, 112.0], [816.557373, 14.0], [1576.13855, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00189 PE 38:7 (delta mass: 803.5466 Da; putative annotation: N/A; putative formula: C46H78NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1564.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S08:scan:3298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333049", "EXTRACTSCAN": "11510", "SCANS": "11510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0041000900-10db26e052097b68e716"}, "peaks": [[140.011993, 33.0], [152.996201, 13.0], [196.0383, 29.0], [229.197205, 20.0], [253.2173, 410.0], [254.221207, 10.0], [255.233597, 11.0], [283.243011, 104.0], [300.968811, 26.0], [327.233704, 173.0], [450.262787, 44.0], [760.493225, 999.0], [761.497314, 106.0], [1564.026978, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 81.9535 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333050", "EXTRACTSCAN": "11511", "SCANS": "11511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-3325ca02f2b7687288bc"}, "peaks": [[36.9659, 72.0], [41.9986, 12.0], [45.991001, 12.0], [61.985298, 353.0], [63.322399, 12.0], [63.476898, 12.0], [63.646099, 12.0], [66.033699, 12.0], [79.955704, 43.0], [80.960403, 58.0], [81.129898, 12.0], [81.949699, 58.0], [82.964203, 29.0], [85.0289, 12.0], [92.050697, 12.0], [99.924896, 14.0], [106.036797, 12.0], [107.049301, 14.0], [108.040398, 12.0], [109.0345, 12.0], [110.089203, 12.0], [112.002602, 12.0], [116.928101, 12.0], [117.619003, 12.0], [120.0103, 12.0], [122.023201, 14.0], [125.050301, 12.0], [134.056396, 123.0], [135.045898, 29.0], [136.042404, 29.0], [137.052307, 14.0], [150.054901, 72.0], [152.061996, 14.0], [160.037003, 29.0], [163.023407, 43.0], [165.005005, 43.0], [176.034805, 58.0], [177.037598, 72.0], [177.475403, 14.0], [178.048798, 999.0], [178.1819, 14.0], [179.049698, 58.0], [179.885605, 14.0], [180.053406, 199.0], [189.021805, 14.0], [192.030502, 14.0], [219.115494, 14.0], [258.002899, 43.0], [258.244385, 14.0], [259.936493, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309085 FA 18:3+2O (delta mass: 310.2162 Da; putative annotation: N/A; putative formula: C19H26N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333051", "EXTRACTSCAN": "11512", "SCANS": "11512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2596000000-715b2b37c4cf4afde981"}, "peaks": [[81.034897, 11.0], [83.050598, 34.0], [99.082497, 383.0], [113.098297, 16.0], [121.103104, 46.0], [125.097801, 63.0], [135.082199, 10.0], [137.097, 12.0], [141.128799, 23.0], [163.111603, 27.0], [165.127197, 26.0], [171.100906, 28.0], [185.116699, 549.0], [195.101105, 21.0], [207.138107, 53.0], [209.117294, 832.0], [220.147003, 29.0], [221.154297, 73.0], [236.105499, 87.0], [291.196991, 337.0], [293.176605, 53.0], [305.175995, 15.0], [307.191498, 11.0], [309.207611, 999.0], [311.222412, 11.0], [313.238098, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 436.2305 Da; putative annotation: N/A; putative formula: C18H32N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G6_206:scan:1441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333052", "EXTRACTSCAN": "11513", "SCANS": "11513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-9500101000-4382b305b0424509552f"}, "peaks": [[50.360901, 25.0], [51.973701, 18.0], [55.0182, 47.0], [57.033901, 48.0], [58.005402, 23.0], [59.013302, 999.0], [59.0163, 36.0], [59.2463, 19.0], [59.530998, 20.0], [60.822701, 19.0], [68.3647, 24.0], [68.367798, 35.0], [69.033997, 33.0], [71.013397, 720.0], [72.992401, 30.0], [73.029099, 122.0], [76.8396, 20.0], [83.013397, 92.0], [83.429604, 25.0], [85.029099, 263.0], [87.008598, 76.0], [89.018997, 46.0], [89.0242, 657.0], [95.013603, 50.0], [97.029602, 52.0], [99.009003, 46.0], [101.024399, 638.0], [111.008698, 25.0], [113.024498, 418.0], [119.035004, 254.0], [125.024101, 65.0], [131.034897, 39.0], [143.034805, 90.0], [149.045502, 35.0], [161.045807, 157.0], [163.182297, 22.0], [171.572403, 26.0], [179.055893, 217.0], [196.712708, 23.0], [215.157806, 22.0], [221.066696, 53.0], [245.067795, 29.0], [263.078186, 36.0], [291.182892, 108.0], [435.222809, 42.0], [445.319305, 29.0], [453.233093, 481.0], [538.21991, 25.0], [612.623291, 28.0], [615.286926, 707.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 348.2144 Da; putative annotation: N/A; putative formula: C17H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B10_92:scan:1902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333053", "EXTRACTSCAN": "11514", "SCANS": "11514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pj0-9700200000-43b47d4c4f8ceea5687c"}, "peaks": [[53.392502, 96.0], [55.811501, 97.0], [59.0131, 999.0], [59.884701, 106.0], [70.834297, 109.0], [71.013298, 614.0], [73.028801, 240.0], [74.287102, 105.0], [75.102699, 118.0], [75.354202, 112.0], [75.913902, 106.0], [85.0289, 236.0], [86.000099, 128.0], [89.024002, 320.0], [94.282303, 122.0], [101.024101, 900.0], [103.749802, 124.0], [105.190804, 125.0], [113.024803, 387.0], [119.034897, 204.0], [123.218697, 120.0], [129.250793, 143.0], [143.035095, 123.0], [144.175995, 130.0], [150.175095, 113.0], [161.046005, 173.0], [179.055603, 206.0], [210.892899, 120.0], [239.005798, 163.0], [319.213104, 339.0], [481.264801, 988.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 369.0553 Da; putative annotation: N/A; putative formula: C12H19NO8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_R:scan:1413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333054", "EXTRACTSCAN": "11515", "SCANS": "11515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gwp-2944002000-fe1958fe0e67e4dd172b"}, "peaks": [[50.015301, 16.0], [63.3563, 14.0], [63.9617, 254.0], [64.969498, 238.0], [65.111, 16.0], [74.1147, 17.0], [75.589104, 17.0], [76.894897, 17.0], [78.852798, 16.0], [85.798401, 17.0], [118.966599, 27.0], [139.993805, 220.0], [141.001602, 999.0], [142.005203, 20.0], [152.011505, 28.0], [164.075302, 299.0], [168.809998, 19.0], [198.059402, 918.0], [199.063797, 76.0], [209.985703, 23.0], [221.986298, 27.0], [222.992996, 29.0], [240.106598, 148.0], [284.095886, 807.0], [285.101898, 122.0], [286.095612, 21.0], [326.011597, 202.0], [353.036804, 19.0], [353.1698, 18.0], [354.044006, 77.0], [358.001404, 238.0], [358.06601, 75.0], [363.43399, 21.0], [386.059601, 644.0], [387.064697, 63.0], [401.0383, 19.0], [625.158875, 41.0], [653.15332, 604.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:7946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333055", "EXTRACTSCAN": "11516", "SCANS": "11516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1902000000-9662ed0a8181c2359edc"}, "peaks": [[52.6833, 36.0], [57.033901, 59.0], [59.432499, 49.0], [67.0075, 51.0], [67.886497, 45.0], [74.4217, 45.0], [80.490799, 60.0], [80.899101, 41.0], [83.049797, 85.0], [87.519203, 45.0], [98.749199, 51.0], [109.029297, 196.0], [121.029503, 331.0], [121.365402, 47.0], [123.008698, 91.0], [123.981499, 47.0], [147.045105, 141.0], [150.032104, 61.0], [161.060699, 67.0], [165.019608, 53.0], [165.055603, 999.0], [166.058594, 67.0], [169.013901, 213.0], [171.930298, 57.0], [179.070999, 253.0], [193.0504, 190.0], [195.066193, 84.0], [259.322205, 55.0], [259.996307, 80.0], [302.877289, 65.0], [311.846588, 56.0], [315.124115, 184.0], [331.354706, 64.0], [345.134399, 257.0], [389.124298, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 62.9958 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:9714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333056", "EXTRACTSCAN": "11517", "SCANS": "11517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-8596000000-c26b19756383491eb6e1"}, "peaks": [[60.901001, 39.0], [61.987701, 999.0], [64.028198, 51.0], [69.9076, 50.0], [75.254501, 47.0], [78.958504, 84.0], [82.046097, 58.0], [82.669601, 51.0], [83.049599, 206.0], [88.971703, 47.0], [91.914398, 72.0], [109.029198, 265.0], [121.029404, 204.0], [134.047501, 58.0], [134.421906, 45.0], [139.076508, 226.0], [139.356796, 49.0], [142.550598, 44.0], [144.700699, 57.0], [158.895798, 49.0], [159.028793, 49.0], [168.475098, 51.0], [177.696594, 51.0], [203.348694, 55.0], [205.087006, 328.0], [205.123398, 92.0], [213.055801, 610.0], [214.059204, 221.0], [219.390305, 49.0], [237.113495, 220.0], [237.532593, 47.0], [259.361908, 50.0], [279.12439, 83.0], [327.12381, 82.0], [328.562286, 62.0], [359.150085, 829.0], [360.153992, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 258.0136 Da; putative annotation: N/A; putative formula: C9H2N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333057", "EXTRACTSCAN": "11518", "SCANS": "11518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9620000000-950db16b9c90cf70382e"}, "peaks": [[53.853001, 11.0], [55.018902, 11.0], [57.034401, 21.0], [57.930698, 17.0], [59.009499, 17.0], [59.010799, 20.0], [59.013901, 999.0], [59.016998, 16.0], [69.034599, 22.0], [71.013901, 432.0], [72.993103, 35.0], [73.029503, 266.0], [75.008797, 82.0], [75.283798, 13.0], [83.014, 48.0], [85.029503, 172.0], [86.0009, 36.0], [87.008797, 115.0], [87.045197, 35.0], [89.024498, 269.0], [93.033997, 16.0], [95.014, 28.0], [99.008698, 55.0], [101.024498, 392.0], [103.040199, 139.0], [113.024498, 132.0], [115.039803, 67.0], [119.034897, 153.0], [121.029503, 347.0], [125.024498, 42.0], [127.040802, 18.0], [131.034805, 67.0], [140.343094, 13.0], [142.282104, 14.0], [143.035004, 104.0], [145.050598, 41.0], [163.061493, 323.0], [169.798492, 14.0], [179.056503, 55.0], [205.071899, 245.0], [231.051605, 26.0], [247.119995, 20.0], [249.061905, 309.0], [255.685394, 16.0], [290.240692, 16.0], [371.099304, 103.0], [375.795898, 16.0], [380.235413, 17.0], [393.179993, 40.0], [427.33371, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 80.9601 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.962000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333058", "EXTRACTSCAN": "11519", "SCANS": "11519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-9180000000-bf001f510981fe41d196"}, "peaks": [[50.521801, 28.0], [50.6269, 30.0], [70.271896, 28.0], [73.928596, 29.0], [76.514099, 27.0], [77.912102, 30.0], [79.513, 30.0], [79.957703, 250.0], [80.965599, 764.0], [81.964798, 50.0], [87.286903, 31.0], [91.014198, 27.0], [105.225197, 28.0], [111.727798, 33.0], [131.023407, 29.0], [133.0495, 60.0], [152.234299, 27.0], [160.842499, 36.0], [206.882904, 32.0], [207.167892, 31.0], [212.003601, 102.0], [213.007401, 999.0], [279.949402, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 496.0835 Da; putative annotation: N/A; putative formula: C18H20N6O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:8121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333059", "EXTRACTSCAN": "11520", "SCANS": "11520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-1439300000-05a798a7375b5a8bbeb7"}, "peaks": [[61.617802, 37.0], [69.205803, 41.0], [71.280701, 39.0], [72.266197, 44.0], [82.375298, 43.0], [83.049797, 123.0], [84.950798, 45.0], [84.957603, 39.0], [89.024002, 40.0], [91.913597, 100.0], [109.029198, 119.0], [111.996201, 50.0], [115.767097, 45.0], [121.029404, 333.0], [143.012207, 52.0], [147.045303, 50.0], [165.055496, 353.0], [174.306595, 47.0], [179.071198, 290.0], [195.829697, 53.0], [205.086807, 688.0], [206.0905, 64.0], [233.859497, 49.0], [265.192413, 47.0], [299.990814, 228.0], [300.995087, 68.0], [314.007294, 65.0], [315.014404, 749.0], [316.018188, 113.0], [327.123413, 999.0], [328.126892, 164.0], [343.854004, 49.0], [345.133911, 488.0], [346.137787, 108.0], [398.417297, 67.0], [426.388, 56.0], [477.066986, 622.0], [477.175812, 265.0], [478.071014, 184.0], [479.690796, 54.0], [757.49823, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 494.1792 Da; putative annotation: N/A; putative formula: C19H27N8O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:8252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333060", "EXTRACTSCAN": "11521", "SCANS": "11521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2769000000-8eb1441d71358b2f97bc"}, "peaks": [[51.4907, 35.0], [54.570599, 39.0], [65.319702, 43.0], [69.919197, 44.0], [71.013298, 66.0], [83.049797, 224.0], [88.383003, 50.0], [89.024002, 65.0], [99.0448, 95.0], [102.263, 53.0], [108.621597, 46.0], [109.029404, 94.0], [115.055901, 46.0], [119.977798, 48.0], [121.029198, 508.0], [121.860802, 46.0], [125.846199, 46.0], [131.184799, 51.0], [135.044998, 97.0], [135.940094, 52.0], [137.0242, 257.0], [141.808807, 48.0], [147.045197, 147.0], [157.759094, 55.0], [161.061096, 175.0], [179.071899, 188.0], [203.071396, 436.0], [205.0867, 999.0], [221.082397, 110.0], [300.999695, 76.0], [325.108093, 585.0], [326.112213, 112.0], [327.123505, 917.0], [328.127594, 218.0], [338.319397, 55.0], [343.119904, 255.0], [390.517395, 56.0], [477.175415, 130.0], [582.241577, 58.0], [649.603882, 64.0], [706.481079, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5'-monophosphate (delta mass: 97.949 Da; putative annotation: N/A; putative formula: C2H-1N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M6-0803-NEG:scan:3567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333061", "EXTRACTSCAN": "11522", "SCANS": "11522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4009100000-eff39e8eb51c22cf205d"}, "peaks": [[78.960403, 99.0], [96.960701, 431.0], [96.969498, 37.0], [152.005295, 84.0], [210.995499, 52.0], [347.040497, 999.0], [398.968506, 72.0], [408.94751, 73.0], [445.006989, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 162.0891 Da; putative annotation: N/A; putative formula: C7H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:4457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333062", "EXTRACTSCAN": "11523", "SCANS": "11523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw1-9540000000-8a77f29bc0b8b0595456"}, "peaks": [[50.895199, 171.0], [51.058201, 200.0], [52.558102, 194.0], [57.462799, 230.0], [59.0131, 506.0], [59.3685, 237.0], [62.0816, 229.0], [67.361603, 207.0], [69.625298, 190.0], [70.6604, 187.0], [71.013199, 346.0], [75.022301, 213.0], [78.007401, 217.0], [85.028999, 336.0], [86.867897, 213.0], [89.024002, 999.0], [96.480103, 187.0], [101.0243, 854.0], [103.071999, 226.0], [113.0242, 550.0], [119.035103, 336.0], [143.035095, 266.0], [144.744003, 243.0], [146.027695, 207.0], [161.045593, 267.0], [169.014496, 273.0], [204.145706, 220.0], [210.142303, 238.0], [225.089005, 236.0], [225.203094, 220.0], [262.946289, 225.0], [270.375, 258.0], [295.140106, 941.0], [299.558289, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ophthalmic acid CollisionEnergy:102040 (delta mass: 289.1277 Da; putative annotation: N/A; putative formula: C11H19N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_F:scan:3000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333063", "EXTRACTSCAN": "11524", "SCANS": "11524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0790000000-663e49c8c0211deadf13"}, "peaks": [[52.059399, 13.0], [59.012402, 16.0], [64.568604, 13.0], [65.792801, 12.0], [74.023201, 152.0], [75.473602, 14.0], [100.0392, 68.0], [102.054802, 23.0], [112.0392, 28.0], [115.086601, 15.0], [116.9272, 110.0], [117.927399, 31.0], [119.015999, 13.0], [126.778, 14.0], [128.033997, 219.0], [141.065903, 70.0], [145.061005, 24.0], [146.044907, 73.0], [148.353104, 14.0], [159.076401, 248.0], [167.045105, 78.0], [169.097397, 65.0], [185.056396, 49.0], [195.076904, 492.0], [196.0802, 19.0], [208.108307, 19.0], [213.087402, 106.0], [226.119003, 264.0], [233.0065, 22.0], [270.109802, 633.0], [271.112, 24.0], [288.1203, 999.0], [289.124908, 32.0], [347.38269, 16.0], [361.179199, 14.0], [464.239502, 15.0], [577.248474, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 597.5766 Da; putative annotation: N/A; putative formula: C41H76NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "776.633000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:9M.N11:scan:13963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333064", "EXTRACTSCAN": "11525", "SCANS": "11525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gba-5901075800-e1007566f995e7aa1c63"}, "peaks": [[59.013401, 225.0], [71.013702, 104.0], [89.024101, 444.0], [101.0242, 134.0], [113.0233, 171.0], [119.034798, 294.0], [143.032501, 94.0], [143.034897, 77.0], [149.0457, 65.0], [161.045807, 120.0], [179.055099, 368.0], [179.063293, 54.0], [324.292114, 115.0], [342.299713, 106.0], [342.30719, 71.0], [504.352509, 999.0], [505.354309, 57.0], [505.358887, 55.0], [698.55072, 237.0], [698.558777, 314.0], [698.566895, 191.0], [698.572327, 113.0], [698.585815, 53.0], [716.569214, 939.0], [716.585571, 105.0], [716.593811, 67.0], [717.569214, 105.0], [717.577515, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 972.3222 Da; putative annotation: N/A; putative formula: C56H60O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1313.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B1:scan:408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333065", "EXTRACTSCAN": "11526", "SCANS": "11526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2901000000-ae4182a904586463224a"}, "peaks": [[59.014099, 32.0], [71.014099, 209.0], [85.0298, 111.0], [87.009003, 24.0], [89.024696, 194.0], [95.014198, 94.0], [96.960602, 17.0], [101.024696, 73.0], [113.024902, 999.0], [119.0355, 64.0], [125.024803, 34.0], [131.035599, 21.0], [143.0354, 97.0], [161.046204, 585.0], [179.056793, 277.0], [305.088501, 14.0], [323.100311, 30.0], [341.109406, 244.0], [503.162811, 120.0], [665.21582, 94.0], [827.266113, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-O-Methylinosine (delta mass: 183.0546 Da; putative annotation: N/A; putative formula: C9H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S1:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333066", "EXTRACTSCAN": "11527", "SCANS": "11527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290000000-ef74733cbe4fc2520a1b"}, "peaks": [[96.968903, 10.0], [131.072098, 66.0], [135.031601, 199.0], [139.040604, 24.0], [165.055099, 17.0], [170.028595, 20.0], [176.0354, 14.0], [199.061203, 38.0], [200.139496, 22.0], [201.036301, 39.0], [214.064102, 20.0], [214.139999, 20.0], [230.069305, 13.0], [230.105896, 15.0], [249.064499, 11.0], [281.087891, 999.0], [300.094391, 12.0], [300.177094, 12.0], [332.15979, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 37.9732 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:10275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333067", "EXTRACTSCAN": "11528", "SCANS": "11528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4479000000-3a7945d90bd8c845546a"}, "peaks": [[50.4174, 11.0], [51.909199, 12.0], [55.0467, 12.0], [57.033901, 16.0], [57.800499, 11.0], [64.554802, 12.0], [64.737701, 12.0], [64.866798, 13.0], [66.162003, 13.0], [68.678802, 12.0], [69.843597, 11.0], [81.3097, 12.0], [83.049896, 506.0], [84.0532, 46.0], [85.691101, 12.0], [86.190399, 14.0], [87.588501, 13.0], [104.615799, 13.0], [109.029404, 80.0], [115.830002, 13.0], [121.029503, 485.0], [122.032898, 85.0], [147.044998, 71.0], [179.071304, 81.0], [180.074493, 16.0], [190.499496, 13.0], [203.071899, 30.0], [205.076904, 17.0], [205.079498, 13.0], [205.086899, 801.0], [205.096802, 19.0], [206.090195, 257.0], [207.093201, 18.0], [214.410202, 14.0], [234.424194, 14.0], [237.029495, 16.0], [243.043594, 16.0], [247.401398, 15.0], [251.059204, 18.0], [262.614014, 14.0], [324.279785, 15.0], [327.106995, 14.0], [327.123688, 999.0], [328.126892, 442.0], [329.129303, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385821-01!(3R,5R)-4-(4-carboxy-3-hydroxy-3-methylbutanoyl)oxy-3,5-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1-hydroxycyclohexane-1-carboxylic acid (delta mass: 330.5866 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.748000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_RA4_01_3150:scan:234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333068", "EXTRACTSCAN": "11529", "SCANS": "11529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-0914501000-173878387780d8fdd25c"}, "peaks": [[99.044701, 64.0], [100.4925, 33.0], [101.024597, 24.0], [135.042404, 101.0], [155.034897, 92.0], [161.023895, 107.0], [161.046402, 314.0], [162.055099, 55.0], [164.138199, 10.0], [173.046997, 550.0], [179.033401, 367.0], [180.040497, 44.0], [191.058701, 465.0], [192.0616, 29.0], [227.090302, 39.0], [229.070694, 19.0], [233.068893, 155.0], [234.064697, 40.0], [273.096191, 31.0], [274.120087, 30.0], [311.870789, 18.0], [333.18219, 29.0], [335.0802, 771.0], [336.083099, 75.0], [353.0867, 128.0], [354.081604, 38.0], [395.089691, 57.0], [435.122406, 50.0], [435.170013, 37.0], [447.048004, 36.0], [461.801392, 14.0], [473.132294, 25.0], [496.124695, 11.0], [497.128906, 999.0], [497.895508, 14.0], [498.129303, 96.0], [499.165497, 38.0], [500.154388, 30.0], [512.180481, 16.0], [515.1203, 15.0], [659.162415, 201.0], [661.177979, 15.0], [663.484375, 30.0], [691.119995, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 504.1673 Da; putative annotation: N/A; putative formula: C23H36O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333069", "EXTRACTSCAN": "11530", "SCANS": "11530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-0971272424ba396ad949"}, "peaks": [[89.023903, 10.0], [101.0242, 27.0], [123.056503, 32.0], [143.035294, 16.0], [151.051193, 45.0], [161.045303, 86.0], [166.018295, 38.0], [168.013, 49.0], [168.991592, 11.0], [169.061707, 999.0], [179.055695, 35.0], [221.066696, 20.0], [281.088898, 14.0], [372.304199, 10.0], [383.119904, 25.0], [425.130188, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 37.9743 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_11.191:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333070", "EXTRACTSCAN": "11531", "SCANS": "11531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004n-7549000000-0e5a87c0e98fe4194ef8"}, "peaks": [[57.0355, 74.0], [59.012299, 566.0], [71.014702, 388.0], [73.029404, 84.0], [79.958, 209.0], [83.014099, 67.0], [85.031601, 148.0], [89.023399, 354.0], [96.960197, 999.0], [97.028198, 24.0], [97.038696, 49.0], [100.7071, 25.0], [101.024696, 350.0], [113.024696, 106.0], [115.041496, 79.0], [119.034897, 629.0], [130.095901, 28.0], [131.033905, 113.0], [155.988297, 62.0], [161.043304, 250.0], [179.031403, 99.0], [179.055206, 330.0], [191.056702, 34.0], [217.040497, 327.0], [221.064804, 313.0], [221.079102, 110.0], [260.870209, 119.0], [260.881989, 80.0], [267.068787, 40.0], [281.24881, 124.0], [299.260986, 469.0], [336.050598, 226.0], [341.109314, 546.0], [341.125397, 136.0], [343.110687, 411.0], [379.069489, 336.0], [379.094208, 192.0], [379.13739, 384.0], [379.1698, 48.0], [379.207794, 456.0], [379.223785, 628.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-8-ol (delta mass: 46.0073 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:3760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333071", "EXTRACTSCAN": "11532", "SCANS": "11532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-f80beac8082f09fc027a"}, "peaks": [[116.049797, 484.0], [118.0662, 91.0], [128.049194, 296.0], [131.037399, 84.0], [144.044098, 999.0], [146.060501, 353.0], [160.037201, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 144.0581 Da; putative annotation: N/A; putative formula: C3H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333072", "EXTRACTSCAN": "11533", "SCANS": "11533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7900100000-2817add5e766d1cedb03"}, "peaks": [[59.012798, 876.0], [67.017998, 238.0], [71.012398, 411.0], [71.0494, 233.0], [72.992104, 969.0], [73.028503, 999.0], [75.007797, 568.0], [83.012901, 296.0], [83.0494, 283.0], [85.028503, 582.0], [87.007797, 734.0], [87.043999, 273.0], [89.022903, 231.0], [95.049202, 406.0], [97.028702, 518.0], [99.008003, 244.0], [99.044197, 369.0], [101.023697, 459.0], [107.049202, 369.0], [109.028503, 362.0], [111.007896, 316.0], [111.044098, 484.0], [113.023697, 476.0], [115.039497, 297.0], [121.065002, 263.0], [123.044601, 446.0], [125.023598, 276.0], [125.060303, 266.0], [127.038803, 262.0], [137.059998, 313.0], [139.039398, 407.0], [139.075394, 234.0], [145.064896, 247.0], [147.080902, 259.0], [149.059799, 405.0], [151.039902, 247.0], [151.075699, 232.0], [153.054993, 382.0], [155.034103, 317.0], [160.841202, 347.0], [161.059097, 275.0], [163.075195, 311.0], [165.055298, 269.0], [165.090302, 250.0], [175.076294, 281.0], [179.071106, 235.0], [191.071198, 273.0], [219.102402, 247.0], [485.161285, 547.0], [485.198914, 629.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 526.2782 Da; putative annotation: N/A; putative formula: C28H46O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333073", "EXTRACTSCAN": "11534", "SCANS": "11534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4910000000-bedcf1c7e1cb3f697949"}, "peaks": [[53.6549, 16.0], [57.0336, 23.0], [59.012699, 310.0], [71.012703, 194.0], [73.028397, 224.0], [73.558502, 17.0], [81.426598, 18.0], [83.012703, 86.0], [85.028297, 69.0], [87.007698, 24.0], [89.0233, 164.0], [96.363098, 16.0], [97.028397, 106.0], [98.077904, 18.0], [99.007698, 18.0], [101.0233, 999.0], [103.038902, 106.0], [113.023399, 129.0], [115.0392, 83.0], [119.033798, 122.0], [125.023003, 22.0], [130.009903, 18.0], [131.033997, 75.0], [142.321198, 17.0], [143.034103, 186.0], [145.049698, 19.0], [155.106293, 16.0], [161.044601, 381.0], [163.060196, 237.0], [179.055099, 22.0], [205.070801, 126.0], [221.730499, 27.0], [240.123093, 17.0], [247.081894, 205.0], [265.092285, 31.0], [270.677704, 20.0], [324.453491, 16.0], [338.385895, 20.0], [514.035583, 22.0], [661.341309, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acetyl-L-threonine (delta mass: 183.0503 Da; putative annotation: N/A; putative formula: C4H5N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333074", "EXTRACTSCAN": "11535", "SCANS": "11535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-046729fe6bb5381f7951"}, "peaks": [[70.0298, 49.0], [74.024597, 143.0], [98.024498, 40.0], [116.035202, 381.0], [116.0438, 13.0], [160.025299, 10.0], [160.061401, 999.0], [199.965302, 14.0], [255.060394, 11.0], [281.074493, 14.0], [297.020508, 16.0], [298.997498, 27.0], [299.08609, 25.0], [313.115997, 11.0], [343.111206, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380341-01!methyl 3-(3,4-dihydroxyphenyl)-2-[(2,2-dimethylchromen-6-yl)methyl]-4-methoxy-5-oxofuran-2-carboxylate (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:3166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333075", "EXTRACTSCAN": "11536", "SCANS": "11536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0193300000-c2e66b33fc48bcfedaa1"}, "peaks": [[109.027802, 15.0], [123.007797, 11.0], [147.044006, 99.0], [149.023697, 22.0], [151.854507, 11.0], [191.034195, 140.0], [204.005707, 15.0], [219.029099, 53.0], [220.122101, 11.0], [221.008606, 471.0], [232.000702, 28.0], [247.024597, 239.0], [264.027405, 664.0], [279.050812, 976.0], [280.894806, 11.0], [305.118896, 56.0], [320.139008, 11.0], [333.112091, 23.0], [363.123413, 32.0], [364.128906, 12.0], [375.122986, 26.0], [377.103088, 829.0], [392.124786, 30.0], [436.118286, 79.0], [436.174713, 15.0], [451.139587, 999.0], [516.76532, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 1100.5764 Da; putative annotation: N/A; putative formula: C53H84N10O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1249.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:2687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333076", "EXTRACTSCAN": "11537", "SCANS": "11537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-8920000000-0e7edd7e2f42b38c3cf3"}, "peaks": [[54.895699, 105.0], [59.012402, 996.0], [69.593201, 119.0], [71.012497, 621.0], [72.991699, 305.0], [73.028099, 374.0], [76.749901, 107.0], [79.575699, 109.0], [83.012497, 200.0], [85.028, 380.0], [85.669899, 114.0], [87.007301, 232.0], [87.043999, 250.0], [89.022903, 610.0], [95.012497, 354.0], [101.023598, 581.0], [103.038696, 198.0], [107.444, 120.0], [112.984497, 148.0], [113.023399, 716.0], [115.038696, 739.0], [119.034302, 132.0], [127.038498, 190.0], [131.033798, 832.0], [143.033707, 999.0], [163.059998, 282.0], [164.589798, 123.0], [203.601196, 146.0], [205.070496, 827.0], [219.822205, 119.0], [227.590698, 187.0], [256.090393, 134.0], [351.129303, 380.0], [430.464294, 132.0], [455.351898, 191.0], [722.415527, 161.0], [869.103821, 142.0], [1033.290771, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 442.2 Da; putative annotation: N/A; putative formula: C26H34O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098360_n:scan:1267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333077", "EXTRACTSCAN": "11538", "SCANS": "11538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9520010000-d6a348b8c852fbd08f3b"}, "peaks": [[53.694698, 83.0], [57.973999, 151.0], [59.012402, 955.0], [61.052898, 100.0], [64.123001, 86.0], [68.268402, 104.0], [68.534103, 80.0], [68.611099, 81.0], [70.143501, 105.0], [70.542503, 83.0], [70.650803, 103.0], [71.012299, 727.0], [73.027802, 160.0], [75.007301, 103.0], [85.028, 206.0], [87.0438, 132.0], [89.022903, 999.0], [99.007202, 408.0], [101.023003, 541.0], [101.9702, 109.0], [113.023399, 203.0], [114.651802, 116.0], [116.251099, 114.0], [119.034103, 107.0], [125.023201, 175.0], [125.059601, 123.0], [126.903603, 134.0], [131.034103, 258.0], [143.409195, 121.0], [149.044205, 303.0], [159.102005, 117.0], [171.101898, 291.0], [191.056595, 170.0], [215.091995, 115.0], [221.535904, 111.0], [223.094193, 824.0], [235.882797, 114.0], [297.150391, 162.0], [299.163605, 137.0], [342.782013, 102.0], [461.222412, 135.0], [591.242615, 593.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CHEMBL1327126 CollisionEnergy:205060 (delta mass: 220.9538 Da; putative annotation: N/A; putative formula: C8H3N3O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "798.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333078", "EXTRACTSCAN": "11539", "SCANS": "11539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1292130000-031b30445160c58770b9"}, "peaks": [[59.012501, 37.0], [61.987, 79.0], [64.130203, 25.0], [71.421402, 10.0], [103.079597, 10.0], [112.984001, 21.0], [115.156303, 10.0], [117.033302, 57.0], [129.974197, 29.0], [133.300095, 11.0], [146.176605, 10.0], [149.022995, 11.0], [173.023605, 35.0], [174.956894, 10.0], [175.002701, 75.0], [191.946304, 22.0], [239.068893, 13.0], [245.806702, 11.0], [269.044586, 23.0], [281.045807, 18.0], [282.053986, 29.0], [283.061096, 52.0], [293.011597, 16.0], [293.04599, 999.0], [294.049103, 162.0], [305.044098, 25.0], [311.056488, 107.0], [312.0159, 13.0], [312.059387, 33.0], [314.044312, 12.0], [323.057007, 22.0], [333.037292, 74.0], [335.055908, 16.0], [395.011292, 18.0], [413.087891, 161.0], [414.091187, 27.0], [459.704193, 12.0], [577.157227, 373.0], [578.069885, 12.0], [578.159729, 99.0], [599.137878, 28.0], [661.110229, 21.0], [662.131409, 31.0], [683.092896, 15.0], [684.105774, 14.0], [745.644714, 13.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3-{6-[((6S,2R,3R,4R,5R)-3,4,5-trihydroxy-6-methyl(2H-3,4,5,6-tetrahydropyran-2 -yloxy))methyl](2S,4S,5S,3R,6R)-3,4,5-trihydroxy(2H-3,4,5,6-tetrahydropyran-2- yloxy)}-2-(2,3-dihydroxyphenyl)-5,7-dihydroxychromen-4-one CollisionEnergy:205060\"\" (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333079", "EXTRACTSCAN": "11540", "SCANS": "11540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0169004000-8cb760d65ab550dfa7b4"}, "peaks": [[61.9869, 29.0], [65.001801, 11.0], [67.681198, 13.0], [67.685204, 32.0], [83.012497, 12.0], [92.174698, 10.0], [92.180199, 11.0], [107.012497, 21.0], [108.020302, 11.0], [109.028297, 14.0], [112.983704, 11.0], [121.028297, 20.0], [129.974197, 10.0], [148.015701, 10.0], [151.002701, 122.0], [152.0056, 12.0], [163.002197, 28.0], [164.0103, 11.0], [169.013702, 11.0], [178.997696, 56.0], [226.026306, 14.0], [227.033798, 18.0], [243.029602, 92.0], [244.0345, 15.0], [245.044495, 13.0], [254.022003, 16.0], [255.029907, 251.0], [256.034088, 38.0], [271.024994, 492.0], [272.029114, 97.0], [273.039093, 13.0], [283.024689, 17.0], [299.020203, 13.0], [300.027588, 999.0], [301.034302, 466.0], [302.039398, 48.0], [323.017212, 12.0], [609.146484, 655.0], [610.149475, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 162.03 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:2511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333080", "EXTRACTSCAN": "11541", "SCANS": "11541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g3-9420000000-1a7d4f9680145036ec44"}, "peaks": [[55.429798, 99.0], [57.033199, 159.0], [59.012501, 607.0], [71.012497, 190.0], [75.007301, 230.0], [85.028099, 825.0], [85.170197, 120.0], [87.007401, 219.0], [88.293198, 115.0], [89.023102, 220.0], [93.033302, 999.0], [95.012604, 189.0], [99.007401, 360.0], [105.814102, 116.0], [110.419098, 115.0], [113.023003, 893.0], [126.987701, 141.0], [138.030396, 135.0], [161.023407, 471.0], [163.039001, 144.0], [194.0439, 274.0], [209.0495, 115.0], [209.067001, 678.0], [269.067505, 355.0], [269.62381, 125.0], [309.045685, 166.0], [332.870605, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 376.3375 Da; putative annotation: N/A; putative formula: C24H45N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_4_NEG_C18:scan:12009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333081", "EXTRACTSCAN": "11542", "SCANS": "11542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4j-9503060000-267a33b7b8d9e4b43378"}, "peaks": [[57.034698, 76.0], [59.013599, 287.0], [59.016499, 70.0], [71.013901, 91.0], [75.008904, 128.0], [77.974297, 51.0], [85.029198, 374.0], [87.008904, 51.0], [89.189201, 51.0], [95.014603, 99.0], [96.959999, 724.0], [99.008698, 123.0], [100.933701, 92.0], [103.003799, 89.0], [113.0243, 811.0], [130.944794, 76.0], [175.024597, 158.0], [176.746704, 51.0], [178.279694, 98.0], [333.019104, 50.0], [348.686707, 50.0], [353.999908, 58.0], [358.865509, 67.0], [365.28009, 55.0], [375.328186, 624.0], [533.454773, 73.0], [551.25177, 999.0], [551.348511, 95.0], [551.469116, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 312.2294 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:11507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333082", "EXTRACTSCAN": "11543", "SCANS": "11543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mdr-9523010000-ebec5351454c8a14e994"}, "peaks": [[51.139702, 185.0], [51.5397, 163.0], [57.012199, 168.0], [59.012901, 999.0], [59.049702, 209.0], [63.341, 228.0], [69.624298, 212.0], [71.0131, 745.0], [74.160599, 207.0], [80.013496, 214.0], [80.027802, 209.0], [80.506599, 208.0], [89.023903, 672.0], [91.914299, 515.0], [99.008499, 242.0], [99.044701, 288.0], [101.0242, 563.0], [112.985497, 420.0], [113.024399, 668.0], [119.7649, 236.0], [123.707001, 230.0], [125.024101, 265.0], [154.945099, 221.0], [171.102707, 378.0], [191.5439, 279.0], [210.662704, 244.0], [227.207001, 240.0], [253.226501, 273.0], [276.382812, 325.0], [298.8638, 273.0], [303.525787, 260.0], [329.233704, 665.0], [330.206909, 289.0], [331.238098, 268.0], [359.46521, 245.0], [375.877502, 236.0], [400.105896, 258.0], [533.302185, 253.0], [564.370789, 299.0], [586.138489, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 180.0616 Da; putative annotation: N/A; putative formula: C3H4N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_1:scan:5475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333083", "EXTRACTSCAN": "11544", "SCANS": "11544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004v-2921000000-af45a9233688d08bcf11"}, "peaks": [[59.012798, 145.0], [61.987301, 99.0], [71.012703, 103.0], [72.991798, 270.0], [74.023399, 117.0], [85.028297, 353.0], [87.007301, 129.0], [88.039497, 130.0], [89.023102, 90.0], [96.007698, 231.0], [101.022797, 193.0], [103.002098, 141.0], [112.9842, 228.0], [113.0233, 331.0], [114.018303, 112.0], [127.050102, 111.0], [128.034393, 450.0], [129.018097, 88.0], [129.102005, 157.0], [131.033707, 169.0], [131.045303, 155.0], [131.081207, 87.0], [145.060593, 199.0], [145.097107, 376.0], [148.041504, 89.0], [152.994507, 112.0], [153.029297, 116.0], [154.012695, 95.0], [170.055496, 94.0], [171.039902, 103.0], [173.103806, 97.0], [179.055206, 813.0], [181.096802, 74.0], [191.018707, 79.0], [193.034698, 999.0], [196.957397, 77.0], [225.051804, 79.0], [225.086395, 146.0], [228.988297, 226.0], [248.995407, 339.0], [266.986786, 84.0], [268.056213, 75.0], [269.000092, 181.0], [286.104187, 307.0], [338.174591, 326.0], [355.199493, 87.0], [372.112213, 109.0], [372.225189, 171.0], [372.996704, 128.0], [373.217987, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 208.1514 Da; putative annotation: N/A; putative formula: C12H21N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_2:scan:4099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333084", "EXTRACTSCAN": "11545", "SCANS": "11545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7912500000-c98b527ad50178b53db8"}, "peaks": [[57.033401, 25.0], [59.012798, 99.0], [71.012802, 150.0], [72.992104, 130.0], [73.028397, 22.0], [73.039497, 117.0], [74.023598, 152.0], [75.007698, 259.0], [80.963799, 21.0], [85.028397, 270.0], [87.007797, 92.0], [89.0233, 66.0], [95.012497, 50.0], [99.007797, 54.0], [101.023102, 59.0], [103.002403, 97.0], [112.984703, 25.0], [113.0233, 559.0], [115.002602, 20.0], [116.010399, 20.0], [117.018204, 25.0], [118.050102, 25.0], [129.018494, 45.0], [130.085999, 59.0], [131.034195, 40.0], [133.013596, 22.0], [143.118103, 54.0], [150.040497, 22.0], [157.013504, 36.0], [162.022797, 38.0], [164.070908, 32.0], [169.097504, 47.0], [175.023804, 111.0], [181.122696, 82.0], [186.123901, 129.0], [187.1082, 38.0], [193.034393, 234.0], [200.139297, 19.0], [208.134293, 57.0], [225.111893, 84.0], [225.149094, 30.0], [256.202911, 96.0], [300.193604, 30.0], [313.223297, 68.0], [357.214111, 382.0], [358.218811, 40.0], [400.175415, 35.0], [400.988495, 24.0], [401.182892, 999.0], [401.240387, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Dehydrocurvularin (delta mass: 548.3144 Da; putative annotation: N/A; putative formula: C27H44N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8486:scan:407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333085", "EXTRACTSCAN": "11546", "SCANS": "11546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-3d55de546513abbd32ed"}, "peaks": [[123.0448, 19.0], [175.039703, 35.0], [190.0634, 13.0], [201.129303, 13.0], [245.119598, 46.0], [289.109314, 999.0], [290.112396, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 240.1725 Da; putative annotation: N/A; putative formula: C14H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333086", "EXTRACTSCAN": "11547", "SCANS": "11547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9300000000-7edef3e77c4f9a47d35e"}, "peaks": [[51.814899, 98.0], [54.452702, 80.0], [57.034901, 109.0], [59.013901, 765.0], [61.701, 89.0], [68.996002, 137.0], [71.013901, 999.0], [73.029404, 322.0], [83.014099, 155.0], [83.033302, 97.0], [85.029503, 321.0], [89.024399, 141.0], [91.457603, 216.0], [91.463799, 416.0], [101.024399, 557.0], [112.172401, 119.0], [113.024597, 265.0], [159.837494, 114.0], [161.045593, 281.0], [287.328888, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 140.0453 Da; putative annotation: N/A; putative formula: C3H4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_145NEG:scan:3307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333087", "EXTRACTSCAN": "11548", "SCANS": "11548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-a63dda92b8bb3afb33f3"}, "peaks": [[51.0774, 134.0], [56.567402, 155.0], [60.407101, 144.0], [62.542198, 140.0], [65.948303, 141.0], [69.158997, 126.0], [73.044899, 148.0], [78.060204, 142.0], [90.0672, 143.0], [92.289001, 140.0], [95.622597, 133.0], [116.929199, 790.0], [117.056297, 999.0], [121.566597, 143.0], [125.819901, 149.0], [162.403397, 172.0], [164.364395, 135.0], [192.282196, 171.0], [238.128098, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monomethyl phthalate (delta mass: 83.9847 Da; putative annotation: N/A; putative formula: C3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run566:scan:1705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333088", "EXTRACTSCAN": "11549", "SCANS": "11549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0980000000-815ac368d2e027f1b6f7"}, "peaks": [[95.050201, 12.0], [96.960098, 11.0], [103.055298, 14.0], [117.034599, 49.0], [119.050301, 26.0], [121.029602, 35.0], [123.045197, 65.0], [130.042404, 12.0], [131.050293, 30.0], [132.021698, 80.0], [133.029602, 78.0], [145.029495, 36.0], [146.037201, 12.0], [147.045197, 286.0], [149.024399, 12.0], [157.029602, 15.0], [160.016602, 75.0], [161.024506, 710.0], [161.031998, 12.0], [163.0401, 14.0], [173.494995, 12.0], [173.503204, 16.0], [175.0401, 230.0], [176.011597, 29.0], [177.019394, 56.0], [189.019394, 252.0], [191.035004, 142.0], [201.019501, 38.0], [202.078796, 150.0], [202.095795, 29.0], [202.100403, 18.0], [204.0065, 13.0], [207.029907, 39.0], [219.029907, 622.0], [233.009293, 80.0], [245.009201, 98.0], [263.019714, 999.0], [263.033508, 13.0], [263.058014, 41.0], [263.092102, 14.0], [263.128815, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HISTAMINE (delta mass: 170.0943 Da; putative annotation: N/A; putative formula: C9H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H3_128:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333089", "EXTRACTSCAN": "11550", "SCANS": "11550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx0-2950000000-1a992727c5dd512d7bdb"}, "peaks": [[62.0877, 16.0], [66.1539, 18.0], [67.029503, 38.0], [67.150597, 15.0], [75.008202, 29.0], [80.037201, 84.0], [81.045197, 151.0], [91.890503, 24.0], [93.045303, 101.0], [110.064102, 21.0], [110.072098, 999.0], [110.079903, 33.0], [137.0354, 61.0], [143.107697, 74.0], [154.062103, 659.0], [168.568604, 16.0], [182.118698, 73.0], [188.502594, 18.0], [218.166107, 95.0], [236.175995, 55.0], [268.751892, 21.0], [280.166504, 967.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3R)-3,7-Dimethylocta-1,6-dien-3-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D5:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333090", "EXTRACTSCAN": "11551", "SCANS": "11551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-8901000000-d25cd95aa628472fa608"}, "peaks": [[50.4058, 47.0], [56.283001, 46.0], [57.819698, 51.0], [59.013199, 563.0], [62.582901, 49.0], [71.013397, 715.0], [72.992699, 60.0], [73.029099, 221.0], [75.196503, 48.0], [75.690697, 56.0], [83.013603, 112.0], [85.029198, 279.0], [87.008598, 64.0], [89.0242, 727.0], [91.919601, 64.0], [94.783897, 48.0], [99.008598, 236.0], [99.044899, 55.0], [101.024498, 999.0], [113.024399, 358.0], [115.039703, 55.0], [116.928703, 105.0], [118.924103, 83.0], [119.034897, 93.0], [125.024399, 79.0], [125.097198, 87.0], [129.017807, 52.0], [131.035202, 187.0], [138.437393, 53.0], [141.092102, 57.0], [143.035095, 87.0], [148.452194, 57.0], [149.045593, 178.0], [151.296997, 53.0], [159.030396, 93.0], [161.045502, 424.0], [171.103104, 144.0], [173.082397, 70.0], [186.942703, 59.0], [187.0979, 179.0], [190.185394, 49.0], [197.117905, 61.0], [199.451004, 56.0], [203.093307, 61.0], [216.220505, 57.0], [220.724304, 53.0], [221.822098, 72.0], [301.927399, 64.0], [371.206909, 433.0], [503.249512, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 225.0492 Da; putative annotation: N/A; putative formula: C7H15NO3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "890.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_51_pellet-12d_3_IR02_NA_059:scan:5745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333091", "EXTRACTSCAN": "11552", "SCANS": "11552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4901021030-a85019a68bc0cb3ba2b3"}, "peaks": [[61.9879, 870.0], [65.416901, 158.0], [71.013397, 378.0], [85.028999, 198.0], [101.244797, 191.0], [113.024696, 999.0], [117.749702, 178.0], [118.694099, 185.0], [142.187103, 193.0], [161.045197, 922.0], [179.0569, 235.0], [180.0672, 203.0], [341.108185, 388.0], [360.524292, 214.0], [503.16391, 437.0], [551.726685, 210.0], [558.190674, 242.0], [665.212219, 406.0], [827.269287, 456.0], [890.260315, 855.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 306.1839 Da; putative annotation: N/A; putative formula: C19H30O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_61_11:scan:2160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333092", "EXTRACTSCAN": "11553", "SCANS": "11553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-2941000000-fd74ef13e2052ca412d9"}, "peaks": [[52.5196, 52.0], [53.1605, 53.0], [62.193501, 55.0], [68.780701, 127.0], [74.023399, 96.0], [83.048203, 55.0], [92.926804, 449.0], [108.901001, 102.0], [128.0345, 680.0], [136.133896, 56.0], [143.045502, 999.0], [146.045197, 85.0], [154.873596, 55.0], [160.007004, 513.0], [177.033707, 99.0], [179.0457, 350.0], [196.467499, 58.0], [197.056503, 97.0], [204.777802, 60.0], [210.088104, 470.0], [254.078293, 489.0], [272.089203, 560.0], [306.076385, 604.0], [323.141907, 59.0], [573.542175, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 42.0131 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:13955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333093", "EXTRACTSCAN": "11554", "SCANS": "11554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05nb-8724209100-ac291dbd0ea4bfbbfa74"}, "peaks": [[59.014, 541.0], [71.014, 318.0], [73.029701, 147.0], [85.0298, 95.0], [87.009102, 195.0], [89.024399, 440.0], [101.024696, 490.0], [113.024399, 232.0], [118.207001, 36.0], [119.035698, 107.0], [125.025398, 73.0], [131.035599, 52.0], [143.035904, 147.0], [161.046707, 126.0], [179.056107, 390.0], [203.057602, 129.0], [221.066895, 225.0], [235.084595, 45.0], [250.716003, 41.0], [263.078186, 70.0], [323.102997, 58.0], [341.105103, 118.0], [365.108093, 119.0], [383.120392, 679.0], [425.128693, 205.0], [443.139801, 54.0], [467.144897, 99.0], [485.154388, 188.0], [647.205383, 999.0], [648.207886, 91.0], [665.213074, 755.0], [665.392517, 62.0], [666.21637, 46.0], [707.222717, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 487.3077 Da; putative annotation: N/A; putative formula: C26H42N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "666.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:14336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333094", "EXTRACTSCAN": "11555", "SCANS": "11555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-7928205000-0c4dcd3dad7de227d3ca"}, "peaks": [[48.220001, 29.0], [59.013901, 401.0], [71.013802, 235.0], [73.029701, 43.0], [74.026199, 43.0], [75.682701, 28.0], [85.030197, 47.0], [87.008904, 73.0], [89.024399, 406.0], [90.027603, 54.0], [101.024597, 326.0], [102.028, 63.0], [113.024902, 143.0], [114.027702, 44.0], [119.035301, 93.0], [125.025398, 55.0], [132.403305, 28.0], [143.035294, 112.0], [161.045395, 141.0], [172.664597, 30.0], [179.056396, 345.0], [180.059006, 152.0], [203.058197, 54.0], [207.034393, 31.0], [221.066803, 124.0], [222.070801, 86.0], [240.735901, 28.0], [248.938095, 28.0], [341.112091, 145.0], [342.114014, 145.0], [383.120392, 448.0], [384.124298, 592.0], [385.127289, 51.0], [410.399292, 29.0], [443.141113, 48.0], [444.145996, 105.0], [485.150391, 75.0], [486.154205, 168.0], [666.217712, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 200.1177 Da; putative annotation: N/A; putative formula: C10H12N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333095", "EXTRACTSCAN": "11556", "SCANS": "11556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-def16167d19aa5e63731"}, "peaks": [[55.0177, 13.0], [58.004799, 15.0], [59.012402, 453.0], [71.012604, 66.0], [72.991699, 40.0], [83.012497, 51.0], [89.023201, 381.0], [100.038902, 999.0], [101.023499, 658.0], [101.030197, 12.0], [114.054604, 11.0], [119.033798, 547.0], [140.0336, 23.0], [142.049698, 113.0], [155.117401, 65.0], [160.060699, 68.0], [199.107697, 240.0], [420.201294, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 89.048 Da; putative annotation: N/A; putative formula: C3H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333096", "EXTRACTSCAN": "11557", "SCANS": "11557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5a-5900000000-fb58018876eda0ad939d"}, "peaks": [[52.019001, 27.0], [54.0354, 111.0], [58.0303, 43.0], [70.029999, 118.0], [71.014801, 16.0], [82.0298, 518.0], [84.044701, 86.0], [88.040901, 229.0], [99.057602, 225.0], [110.0252, 20.0], [112.041397, 129.0], [126.042999, 317.0], [127.051598, 85.0], [127.0951, 64.0], [153.033096, 93.0], [153.065094, 140.0], [155.082993, 999.0], [199.072906, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 382.1594 Da; putative annotation: N/A; putative formula: C17H27N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:11523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333097", "EXTRACTSCAN": "11558", "SCANS": "11558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-5494000000-e780c203e292b9cdafb7"}, "peaks": [[50.183201, 79.0], [50.834599, 77.0], [51.371201, 74.0], [54.4715, 85.0], [56.0023, 80.0], [57.647999, 87.0], [60.4828, 81.0], [64.235298, 94.0], [80.069801, 103.0], [81.454102, 110.0], [82.530098, 86.0], [82.843498, 82.0], [83.049797, 387.0], [89.024101, 138.0], [91.912598, 169.0], [95.662498, 94.0], [101.023804, 104.0], [109.029503, 124.0], [110.140602, 102.0], [113.8358, 109.0], [121.029602, 231.0], [122.214996, 109.0], [147.0448, 126.0], [149.046295, 105.0], [169.014404, 154.0], [199.014603, 111.0], [205.087204, 471.0], [220.479095, 107.0], [223.131607, 208.0], [227.069199, 609.0], [248.199005, 112.0], [249.110703, 251.0], [263.125702, 999.0], [264.128815, 110.0], [327.123596, 329.0], [349.105408, 612.0], [350.1091, 165.0], [359.850403, 127.0], [375.504303, 112.0], [629.44928, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 456.3633 Da; putative annotation: N/A; putative formula: C29H49N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E9_Bell_pepper:scan:3540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333098", "EXTRACTSCAN": "11559", "SCANS": "11559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2i-9700000000-9582b8df39e82e2cefa4"}, "peaks": [[51.392399, 122.0], [59.013, 993.0], [61.9874, 212.0], [71.013496, 644.0], [81.640404, 128.0], [89.023804, 999.0], [96.884499, 140.0], [101.0243, 231.0], [102.582199, 126.0], [111.080498, 174.0], [112.985802, 694.0], [119.034798, 175.0], [125.097099, 187.0], [129.649002, 145.0], [160.632202, 148.0], [161.2034, 149.0], [173.081894, 305.0], [179.057602, 540.0], [255.234299, 300.0], [351.776886, 157.0], [410.853607, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 442.3087 Da; putative annotation: N/A; putative formula: C28H42O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ166_neg_1:scan:4360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333099", "EXTRACTSCAN": "11560", "SCANS": "11560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02du-9601401000-f7e89d42c810538ca220"}, "peaks": [[59.012901, 295.0], [60.784199, 184.0], [71.012604, 186.0], [74.777397, 160.0], [75.007599, 324.0], [77.625099, 190.0], [78.917503, 169.0], [84.128502, 144.0], [85.028297, 513.0], [87.033302, 150.0], [95.013, 158.0], [99.007301, 213.0], [100.376999, 162.0], [113.023399, 999.0], [118.4114, 149.0], [135.043793, 255.0], [138.401505, 143.0], [175.024002, 192.0], [303.141693, 317.0], [426.276398, 692.0], [441.300507, 642.0], [617.334473, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 300.2099 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ62_neg_1:scan:3118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333100", "EXTRACTSCAN": "11561", "SCANS": "11561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9711000000-9408248a3482119d26d3"}, "peaks": [[57.033501, 999.0], [59.012901, 787.0], [71.012802, 332.0], [73.028397, 129.0], [83.926697, 112.0], [87.007896, 185.0], [89.023201, 355.0], [96.959198, 299.0], [98.608498, 120.0], [99.0439, 657.0], [101.023102, 838.0], [113.023499, 212.0], [119.033897, 152.0], [124.773903, 142.0], [125.022903, 135.0], [126.904404, 835.0], [148.5392, 119.0], [154.686295, 107.0], [160.842194, 175.0], [161.044495, 444.0], [225.237, 223.0], [273.222809, 637.0], [317.211212, 510.0], [335.2211, 294.0], [479.268311, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Antibiotic WS 5995-C (delta mass: 398.0378 Da; putative annotation: N/A; putative formula: C12H19N2O7PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool4_20230523055945:scan:3188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333101", "EXTRACTSCAN": "11562", "SCANS": "11562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-0098000000-52f1d122986d0e87627b"}, "peaks": [[77.744904, 45.0], [147.660995, 47.0], [218.262207, 169.0], [218.288895, 269.0], [266.058411, 176.0], [277.049988, 274.0], [278.058411, 999.0], [279.063385, 104.0], [281.080688, 76.0], [303.153503, 80.0], [309.076691, 778.0], [335.055695, 111.0], [337.02829, 54.0], [353.066498, 748.0], [354.068298, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-8-ol (delta mass: 123.9465 Da; putative annotation: N/A; putative formula: CO5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C7:scan:820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333102", "EXTRACTSCAN": "11563", "SCANS": "11563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1920000000-5e68afb394aedf609835"}, "peaks": [[50.9492, 23.0], [51.539902, 21.0], [57.8013, 21.0], [58.4244, 20.0], [65.039703, 75.0], [80.605202, 25.0], [103.8386, 24.0], [116.052002, 118.0], [129.481201, 24.0], [144.0466, 999.0], [144.0578, 51.0], [160.041199, 59.0], [178.650894, 30.0], [188.036407, 33.0], [224.003006, 336.0], [243.366196, 26.0], [267.99231, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-pyrubate - 30.0 eV (delta mass: 112.988 Da; putative annotation: N/A; putative formula: CN5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_Blank02:scan:16835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333103", "EXTRACTSCAN": "11564", "SCANS": "11564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-0961000000-607874cd279a2ac0c765"}, "peaks": [[174.033905, 977.0], [184.040298, 999.0], [243.039398, 746.0], [271.045898, 685.0], [315.0401, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Licoricidin (delta mass: 46.0144 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_GG5_01_8440:scan:577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333104", "EXTRACTSCAN": "11565", "SCANS": "11565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0461900000-9ac780fbdb94b230159e"}, "peaks": [[121.030899, 48.0], [136.019104, 29.0], [147.075394, 24.0], [151.037704, 42.0], [163.033997, 23.0], [173.056702, 38.0], [175.066193, 11.0], [177.086594, 28.0], [189.096298, 82.0], [191.067307, 101.0], [192.0755, 68.0], [203.069901, 45.0], [203.100906, 100.0], [204.069901, 41.0], [207.099594, 186.0], [219.104095, 85.0], [230.125504, 25.0], [231.094193, 25.0], [233.119507, 137.0], [251.980804, 21.0], [267.130188, 41.0], [288.096893, 27.0], [322.117706, 41.0], [391.129608, 27.0], [391.188507, 77.0], [423.21759, 999.0], [427.157806, 23.0], [437.191895, 18.0], [469.330688, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 292.0813 Da; putative annotation: N/A; putative formula: C5H12N10O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333105", "EXTRACTSCAN": "11566", "SCANS": "11566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h4t-9740400000-1bdb979042e434e43d8c"}, "peaks": [[55.0187, 63.0], [57.034302, 66.0], [58.029598, 13.0], [59.013699, 337.0], [64.099503, 12.0], [65.2901, 12.0], [67.7174, 11.0], [70.747398, 25.0], [71.013901, 994.0], [73.029503, 171.0], [83.014099, 92.0], [85.029602, 432.0], [86.0009, 17.0], [87.008797, 25.0], [89.024498, 183.0], [99.008904, 106.0], [100.040497, 321.0], [101.0243, 202.0], [112.040604, 53.0], [113.024597, 159.0], [119.035004, 87.0], [124.040802, 14.0], [128.035095, 22.0], [130.087708, 17.0], [130.983795, 27.0], [131.035202, 334.0], [142.050903, 16.0], [148.403198, 12.0], [149.0457, 25.0], [154.050995, 19.0], [158.979507, 25.0], [163.061401, 713.0], [202.0728, 70.0], [234.098801, 153.0], [246.647202, 14.0], [263.078186, 26.0], [277.092285, 52.0], [295.104004, 999.0], [358.049896, 18.0], [427.146606, 763.0], [437.178711, 381.0], [473.155792, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 444.1418 Da; putative annotation: N/A; putative formula: C21H12N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:1413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333106", "EXTRACTSCAN": "11567", "SCANS": "11567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pk9-6910000000-8c37009ccc7d74b95350"}, "peaks": [[55.018398, 59.0], [58.005299, 93.0], [59.013199, 874.0], [61.987801, 166.0], [69.033997, 298.0], [71.013397, 881.0], [72.992798, 136.0], [73.029099, 203.0], [79.018501, 161.0], [80.108101, 28.0], [81.034103, 79.0], [82.665901, 27.0], [83.013199, 68.0], [85.029198, 337.0], [87.008598, 26.0], [89.0242, 427.0], [89.180901, 26.0], [93.637901, 25.0], [95.013802, 214.0], [95.050003, 26.0], [96.9599, 44.0], [97.029503, 331.0], [101.024399, 593.0], [103.0401, 434.0], [107.013901, 476.0], [108.530296, 25.0], [113.024902, 33.0], [119.035103, 287.0], [121.029503, 110.0], [123.008797, 470.0], [123.045197, 168.0], [125.024399, 999.0], [127.040802, 53.0], [143.034897, 41.0], [145.051102, 134.0], [151.003693, 980.0], [157.050705, 221.0], [162.031906, 33.0], [163.048401, 46.0], [163.061401, 606.0], [177.056503, 45.0], [185.012299, 104.0], [205.072495, 38.0], [242.058701, 616.0], [247.082306, 138.0], [256.370911, 26.0], [257.082214, 395.0], [285.098114, 43.0], [307.103607, 511.0], [603.290588, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP017411 Sinapic acid|3,5-dimethoxy-4-hydroxycinnamic acid|3-(4-hydroxy-3,5-dimethoxy-phenyl)prop-2-enoic acid (delta mass: 358.1195 Da; putative annotation: N/A; putative formula: C17H19N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ac.mi._1-F,1_01_16830:scan:732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333107", "EXTRACTSCAN": "11568", "SCANS": "11568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0390000000-a14d1254129ec798359b"}, "peaks": [[52.716599, 15.0], [104.7052, 18.0], [140.951904, 16.0], [149.026306, 52.0], [150.031494, 52.0], [151.0327, 19.0], [152.007507, 17.0], [163.0401, 17.0], [163.337708, 16.0], [164.043198, 63.0], [165.054901, 223.0], [166.052704, 35.0], [179.067993, 43.0], [180.076797, 16.0], [181.124802, 16.0], [188.7099, 18.0], [191.002502, 17.0], [192.925201, 15.0], [193.004303, 47.0], [195.066696, 86.0], [201.006104, 16.0], [205.049896, 23.0], [208.035599, 473.0], [208.4646, 19.0], [209.039902, 31.0], [209.094498, 18.0], [222.695602, 20.0], [223.059799, 999.0], [224.062302, 103.0], [224.962601, 18.0], [225.059601, 48.0], [225.119904, 22.0], [227.052902, 19.0], [230.128906, 15.0], [232.029602, 15.0], [235.0858, 20.0], [240.073395, 16.0], [251.046295, 17.0], [251.097, 19.0], [264.078003, 15.0], [269.067993, 18.0], [283.096008, 21.0], [299.085602, 16.0], [314.198212, 18.0], [327.133606, 16.0], [371.113586, 46.0], [372.111389, 21.0], [376.96759, 16.0], [390.985687, 20.0], [533.787109, 15.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 280.1525 Da; putative annotation: N/A; putative formula: C15H25N2O-1PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B12_Apple_Apple2:scan:1017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333108", "EXTRACTSCAN": "11569", "SCANS": "11569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9776000000-8e911cec0b01e1111746"}, "peaks": [[55.017799, 10.0], [57.033699, 12.0], [59.0131, 240.0], [68.994797, 10.0], [71.013496, 308.0], [72.992897, 11.0], [73.029099, 162.0], [75.008202, 16.0], [83.013397, 116.0], [83.049896, 11.0], [85.029503, 198.0], [87.008102, 29.0], [89.024002, 44.0], [94.994797, 11.0], [95.013199, 11.0], [97.029198, 30.0], [99.009201, 52.0], [99.044601, 11.0], [101.024101, 484.0], [103.039803, 15.0], [112.985603, 14.0], [113.024399, 159.0], [119.034599, 13.0], [123.045601, 11.0], [125.024002, 44.0], [135.044296, 11.0], [159.029694, 35.0], [161.024704, 11.0], [161.045807, 227.0], [163.061493, 10.0], [249.133408, 999.0], [395.1922, 896.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU115654 3-Trifluoromethyl-4-nitrophenol|4-nitro-3-(trifluoromethyl)phenol (delta mass: 292.067 Da; putative annotation: N/A; putative formula: C17H12N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_505:scan:7491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333109", "EXTRACTSCAN": "11570", "SCANS": "11570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2930000000-59db3678775a124efa3c"}, "peaks": [[50.002899, 50.0], [56.621601, 15.0], [59.328602, 14.0], [62.7883, 14.0], [63.9949, 29.0], [65.995003, 14.0], [65.998199, 64.0], [66.532898, 14.0], [70.9935, 44.0], [71.679497, 13.0], [74.003304, 44.0], [82.268501, 13.0], [86.740501, 15.0], [91.907402, 18.0], [94.044502, 18.0], [95.013603, 20.0], [108.002098, 24.0], [123.997299, 15.0], [126.012604, 22.0], [128.007996, 52.0], [133.870895, 15.0], [139.661301, 19.0], [141.625198, 16.0], [144.002808, 18.0], [160.014404, 18.0], [161.661804, 16.0], [163.001602, 61.0], [175.025101, 101.0], [176.009293, 999.0], [205.022995, 157.0], [206.007202, 341.0], [246.697098, 15.0], [270.363586, 17.0], [341.52771, 17.0], [390.145599, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 680.6158 Da; putative annotation: N/A; putative formula: C43H86OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "909.628000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:9161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333110", "EXTRACTSCAN": "11571", "SCANS": "11571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-9120000001-f956627ab708790cbfc3"}, "peaks": [[69.808098, 85.0], [78.276001, 76.0], [78.957802, 999.0], [86.357597, 89.0], [92.216499, 398.0], [92.222801, 217.0], [96.574898, 80.0], [96.968597, 298.0], [127.767899, 98.0], [147.2827, 91.0], [189.272507, 94.0], [210.998795, 675.0], [777.585205, 158.0], [819.596619, 145.0], [909.621887, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Theanine (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF98_NEG:scan:1354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333111", "EXTRACTSCAN": "11572", "SCANS": "11572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-1910000000-23c21d1b2be9060b44a7"}, "peaks": [[74.024101, 15.0], [82.029099, 26.0], [84.044899, 132.0], [86.0606, 57.0], [87.008003, 10.0], [99.055496, 30.0], [100.075996, 13.0], [112.075996, 68.0], [125.071297, 11.0], [126.055199, 12.0], [127.050499, 20.0], [127.0868, 24.0], [128.034607, 98.0], [129.1026, 297.0], [153.127304, 33.0], [155.081802, 999.0], [171.113007, 164.0], [173.0923, 656.0], [215.102798, 484.0], [215.127594, 31.0], [215.164093, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propofol .beta.-D-glucuronide (delta mass: 73.9334 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC29:scan:552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333112", "EXTRACTSCAN": "11573", "SCANS": "11573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-4904100000-6ffe9c5c2c01b4dd8e9d"}, "peaks": [[50.774399, 23.0], [50.777, 22.0], [52.295601, 26.0], [59.012199, 150.0], [68.994301, 27.0], [71.012199, 35.0], [75.007301, 43.0], [85.027901, 238.0], [87.0075, 67.0], [91.905197, 49.0], [95.012398, 115.0], [99.007401, 123.0], [103.002197, 36.0], [104.254898, 29.0], [112.984299, 69.0], [113.023102, 580.0], [129.018295, 29.0], [158.845993, 194.0], [160.841293, 65.0], [162.838303, 36.0], [175.024506, 144.0], [177.127701, 796.0], [179.035599, 31.0], [353.161285, 999.0], [354.164307, 41.0], [383.161713, 40.0], [389.023407, 32.0], [427.091797, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(16:0/8,9-EET) (delta mass: 135.9746 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "890.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ45:scan:10152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333113", "EXTRACTSCAN": "11574", "SCANS": "11574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1152200900-26d3cbff68672c226c31"}, "peaks": [[96.957901, 76.0], [96.959099, 148.0], [96.960197, 181.0], [96.961304, 149.0], [96.962502, 75.0], [106.755798, 79.0], [106.757103, 142.0], [106.758499, 170.0], [106.759804, 148.0], [106.761101, 91.0], [255.218002, 70.0], [255.2229, 197.0], [255.227798, 390.0], [255.232697, 562.0], [255.237595, 492.0], [255.242493, 210.0], [255.247406, 91.0], [319.212494, 102.0], [319.219391, 199.0], [319.226196, 254.0], [319.233093, 220.0], [319.239899, 120.0], [452.252197, 73.0], [452.263794, 161.0], [452.275299, 231.0], [452.286896, 232.0], [452.298401, 163.0], [452.309998, 73.0], [754.430115, 127.0], [754.455017, 447.0], [754.479919, 796.0], [754.504822, 999.0], [754.529724, 720.0], [754.554504, 373.0], [754.579407, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 166.1349 Da; putative annotation: N/A; putative formula: C11H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333114", "EXTRACTSCAN": "11575", "SCANS": "11575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-3910000000-390c3b2f72de7b1750df"}, "peaks": [[59.012501, 648.0], [61.986801, 92.0], [71.012398, 266.0], [72.991699, 291.0], [73.028, 86.0], [83.012398, 58.0], [85.028, 105.0], [89.023003, 376.0], [91.799896, 107.0], [93.033096, 53.0], [101.023003, 323.0], [109.028, 154.0], [113.023102, 200.0], [119.033699, 165.0], [121.028297, 53.0], [123.043602, 98.0], [125.0233, 135.0], [133.028198, 58.0], [134.035995, 52.0], [135.043793, 897.0], [135.065002, 208.0], [137.022995, 161.0], [145.027893, 58.0], [151.002197, 65.0], [161.023407, 208.0], [161.044601, 88.0], [164.083206, 127.0], [165.054596, 97.0], [165.091003, 62.0], [165.127197, 305.0], [169.013397, 162.0], [175.038895, 88.0], [179.034195, 337.0], [179.054794, 53.0], [182.020798, 62.0], [183.138, 999.0], [197.044601, 267.0], [197.153503, 183.0], [209.117706, 88.0], [227.128098, 179.0], [239.071594, 64.0], [241.050201, 64.0], [255.066193, 103.0], [267.066406, 111.0], [268.073212, 200.0], [283.061005, 69.0], [283.09729, 169.0], [297.118408, 179.0], [309.039307, 99.0], [507.246704, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 590.3444 Da; putative annotation: N/A; putative formula: C38H46N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333115", "EXTRACTSCAN": "11576", "SCANS": "11576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9500300000-b4dadb74a7e13f70a167"}, "peaks": [[55.017399, 11.0], [57.498001, 11.0], [58.004601, 53.0], [59.007999, 13.0], [59.009399, 26.0], [59.012501, 867.0], [69.781799, 11.0], [71.012398, 517.0], [72.991699, 99.0], [73.027702, 16.0], [83.012497, 19.0], [85.028198, 84.0], [87.007004, 29.0], [89.023003, 999.0], [91.798203, 40.0], [95.012398, 31.0], [101.023003, 352.0], [102.025703, 13.0], [109.027397, 18.0], [113.023003, 275.0], [119.0336, 371.0], [119.047401, 13.0], [119.769798, 11.0], [121.028297, 14.0], [121.490196, 12.0], [131.033905, 27.0], [133.027893, 21.0], [134.036407, 13.0], [135.0439, 241.0], [136.046997, 24.0], [137.022903, 14.0], [143.033295, 25.0], [152.010406, 27.0], [161.023193, 120.0], [161.044098, 23.0], [177.018204, 18.0], [179.034393, 81.0], [179.055298, 24.0], [197.0448, 27.0], [233.608398, 11.0], [267.066406, 14.0], [269.047211, 11.0], [285.041504, 19.0], [408.252197, 15.0], [425.305786, 724.0], [426.310699, 57.0], [455.316315, 159.0], [457.9021, 12.0], [588.456726, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 106.0413 Da; putative annotation: N/A; putative formula: CH7N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333116", "EXTRACTSCAN": "11577", "SCANS": "11577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ntl-9420000000-0751d5e526d9dab5096b"}, "peaks": [[50.9678, 64.0], [59.012501, 610.0], [61.987, 999.0], [68.997597, 64.0], [71.012299, 620.0], [72.991798, 76.0], [73.028, 282.0], [74.362801, 71.0], [85.028, 292.0], [87.006599, 76.0], [89.023003, 536.0], [101.023003, 583.0], [113.022797, 241.0], [119.0336, 291.0], [120.882698, 73.0], [121.028702, 76.0], [121.0383, 82.0], [123.0439, 225.0], [126.884003, 91.0], [161.044006, 87.0], [167.033401, 115.0], [168.1698, 80.0], [209.081299, 252.0], [217.013901, 78.0], [226.085403, 101.0], [241.106903, 591.0], [297.826508, 84.0], [329.058289, 94.0], [403.159698, 151.0], [408.774689, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 128.106 Da; putative annotation: N/A; putative formula: C5H12N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_63LM_BESC-845-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run93:scan:5262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333117", "EXTRACTSCAN": "11578", "SCANS": "11578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600000000-559f1d3875f7697e60cb"}, "peaks": [[57.033901, 13.0], [58.040401, 16.0], [59.013199, 29.0], [71.013298, 109.0], [73.028999, 54.0], [85.029198, 190.0], [87.008499, 999.0], [95.013802, 34.0], [103.040001, 180.0], [113.024399, 70.0], [115.003601, 119.0], [125.024597, 18.0], [129.019196, 21.0], [157.014099, 119.0], [175.024704, 549.0], [181.109299, 12.0], [241.130402, 70.0], [303.073792, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11-Hydroxy-5Z,8Z,12E,14Z,17Z-eicosapentaenoic acid (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:05_EPA_ester_V70_NMBHA_F2_phosphite:scan:3648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333118", "EXTRACTSCAN": "11579", "SCANS": "11579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4958000000-2c0764e4dd9e6e13df92"}, "peaks": [[56.014599, 85.0], [61.560101, 97.0], [67.826599, 94.0], [67.924202, 101.0], [71.036201, 93.0], [74.8657, 97.0], [85.226898, 96.0], [121.101898, 164.0], [167.107697, 701.0], [169.607193, 84.0], [195.102707, 333.0], [255.211594, 345.0], [299.201508, 478.0], [317.212585, 999.0], [319.130707, 106.0], [335.968994, 104.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 174.0284 Da; putative annotation: N/A; putative formula: C6H10N2S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_F1-F12_NEG:scan:2685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333119", "EXTRACTSCAN": "11580", "SCANS": "11580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0900000000-668fd1ca70290eb64a56"}, "peaks": [[50.335201, 26.0], [59.758801, 25.0], [60.297001, 24.0], [63.163898, 27.0], [77.398399, 28.0], [94.323196, 25.0], [100.498199, 27.0], [123.044502, 369.0], [126.2705, 28.0], [127.253197, 25.0], [132.616196, 25.0], [150.032501, 35.0], [151.039505, 999.0], [152.043503, 56.0], [173.517395, 127.0], [173.526703, 315.0], [220.723099, 27.0], [237.037003, 28.0], [318.457489, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 507.2381 Da; putative annotation: N/A; putative formula: C29H29N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:28:scan:2378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333120", "EXTRACTSCAN": "11581", "SCANS": "11581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-3791100000-570e674efa28508a6c19"}, "peaks": [[67.149597, 102.0], [70.793503, 120.0], [76.066299, 108.0], [77.5411, 114.0], [77.7229, 103.0], [79.051804, 132.0], [79.495399, 119.0], [113.071404, 261.0], [116.049797, 314.0], [119.049202, 248.0], [129.103699, 122.0], [151.086304, 122.0], [152.524597, 104.0], [155.081894, 240.0], [155.866501, 100.0], [160.263306, 106.0], [186.124893, 129.0], [203.082306, 422.0], [209.128601, 189.0], [264.737793, 116.0], [265.16861, 300.0], [283.178589, 999.0], [331.872406, 116.0], [346.638306, 112.0], [442.970093, 114.0], [446.997406, 104.0], [495.467499, 104.0], [647.785522, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Citramalic acid (delta mass: 174.0167 Da; putative annotation: N/A; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_50:scan:1148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333121", "EXTRACTSCAN": "11582", "SCANS": "11582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-4900000000-7144f314f86355539ab0"}, "peaks": [[57.034, 73.0], [59.013302, 17.0], [72.9925, 67.0], [72.996597, 14.0], [74.113998, 14.0], [80.964996, 25.0], [85.028999, 350.0], [87.008301, 177.0], [103.039803, 26.0], [129.007996, 12.0], [129.018799, 510.0], [147.029495, 999.0], [186.281601, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Arabinose - 30.0 eV (delta mass: 9.8948 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "158.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220903_ACN_1:scan:2408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333122", "EXTRACTSCAN": "11583", "SCANS": "11583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9300000000-8514d239c73cd06c7896"}, "peaks": [[56.804699, 80.0], [59.013302, 605.0], [71.013397, 896.0], [72.262901, 87.0], [73.029099, 519.0], [75.764503, 83.0], [81.034203, 184.0], [82.978203, 120.0], [83.013397, 286.0], [85.029198, 999.0], [89.024101, 441.0], [97.029099, 130.0], [98.972, 486.0], [99.008698, 338.0], [101.024696, 203.0], [113.024696, 222.0], [116.928703, 309.0], [131.035202, 591.0], [140.960403, 298.0], [142.925095, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 162.0529 Da; putative annotation: MANNOSE; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:4836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333123", "EXTRACTSCAN": "11584", "SCANS": "11584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0982000000-3a3da16c95c23a69252b"}, "peaks": [[121.028503, 18.0], [138.031296, 23.0], [143.034195, 11.0], [148.745407, 12.0], [151.039001, 29.0], [151.075607, 34.0], [153.054504, 101.0], [161.044296, 32.0], [173.529694, 15.0], [173.548401, 54.0], [182.020996, 22.0], [195.066101, 15.0], [196.036194, 12.0], [197.044296, 999.0], [197.077301, 18.0], [198.047195, 39.0], [211.038406, 10.0], [211.059906, 154.0], [224.032196, 11.0], [239.054794, 784.0], [240.058502, 46.0], [269.065308, 114.0], [299.075897, 244.0], [300.080109, 20.0], [313.127686, 332.0], [314.129395, 10.0], [344.07309, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 176.0686 Da; putative annotation: METHYL BETA-GALACTOSIDE; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_1:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333124", "EXTRACTSCAN": "11585", "SCANS": "11585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mr-9701000000-743afbd44a487711447a"}, "peaks": [[57.033501, 134.0], [59.012901, 704.0], [69.033699, 73.0], [71.012802, 663.0], [71.0494, 79.0], [72.991997, 581.0], [73.028397, 300.0], [75.007797, 715.0], [78.917999, 86.0], [81.033501, 294.0], [83.0131, 158.0], [85.028603, 999.0], [87.007797, 580.0], [89.023399, 349.0], [95.012604, 99.0], [97.028603, 239.0], [99.007797, 213.0], [99.0439, 368.0], [100.9869, 80.0], [101.023399, 431.0], [103.002602, 136.0], [103.039001, 94.0], [109.028603, 82.0], [110.9748, 737.0], [111.007896, 88.0], [111.044502, 111.0], [113.023399, 985.0], [117.018204, 73.0], [125.023598, 152.0], [127.039299, 106.0], [129.0186, 379.0], [131.034103, 95.0], [143.034302, 267.0], [157.049805, 97.0], [161.0448, 170.0], [163.060303, 70.0], [173.045303, 69.0], [175.024704, 156.0], [179.055893, 657.0], [189.041107, 78.0], [193.071396, 441.0], [207.051102, 97.0], [222.475006, 216.0], [235.082397, 90.0], [249.060593, 71.0], [275.077393, 76.0], [311.09549, 84.0], [325.094788, 81.0], [369.098907, 860.0], [369.145294, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 326.1368 Da; putative annotation: 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096906_n:scan:376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333125", "EXTRACTSCAN": "11586", "SCANS": "11586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-9810000000-16ce8a332c49954d8d02"}, "peaks": [[59.012299, 309.0], [65.739998, 230.0], [71.012199, 276.0], [73.027901, 249.0], [73.466904, 190.0], [79.568802, 234.0], [82.849503, 215.0], [89.022797, 999.0], [90.025803, 221.0], [95.8311, 217.0], [96.958397, 350.0], [96.968201, 313.0], [101.022697, 551.0], [113.023201, 286.0], [131.033401, 435.0], [149.044601, 967.0], [152.994904, 495.0], [159.101105, 313.0], [171.065704, 229.0], [180.916199, 239.0], [187.730698, 246.0], [220.159805, 222.0], [236.332794, 263.0], [328.373413, 257.0], [475.166595, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-DEOXYURIDINE CollisionEnergy:102040 (delta mass: 60.0218 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2D:scan:533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333126", "EXTRACTSCAN": "11587", "SCANS": "11587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1590000000-9f82e9b855757e600c43"}, "peaks": [[66.034599, 11.0], [94.029602, 195.0], [94.924896, 12.0], [111.019798, 38.0], [112.040199, 10.0], [136.0401, 73.0], [137.035507, 19.0], [173.461594, 13.0], [184.061295, 460.0], [227.0672, 999.0], [227.077805, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 249.0453 Da; putative annotation: N/A; putative formula: C14H8N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:7019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333127", "EXTRACTSCAN": "11588", "SCANS": "11588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-3920000000-10bb2cc54574c383317e"}, "peaks": [[50.527802, 25.0], [59.013599, 134.0], [70.574097, 31.0], [71.013702, 153.0], [72.989899, 29.0], [72.993103, 282.0], [73.029198, 43.0], [73.9963, 46.0], [75.008499, 41.0], [85.029503, 296.0], [86.0326, 84.0], [87.587402, 40.0], [89.0243, 153.0], [92.064499, 59.0], [95.013901, 92.0], [99.008904, 64.0], [101.024399, 70.0], [103.0037, 228.0], [113.024498, 999.0], [114.027901, 323.0], [129.019104, 51.0], [130.087296, 98.0], [131.034897, 88.0], [133.014404, 57.0], [154.074203, 40.0], [175.024902, 117.0], [176.028305, 82.0], [188.192596, 36.0], [193.0354, 823.0], [193.051804, 69.0], [194.038605, 432.0], [194.998199, 62.0], [206.030807, 64.0], [207.035294, 102.0], [221.054504, 192.0], [222.058197, 289.0], [222.0755, 31.0], [238.021698, 76.0], [239.025208, 101.0], [259.326599, 31.0], [279.945404, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4S,5Z,6S)-4-(2-methoxy-2-oxoethyl)-5-[2-[(E)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 1101.328 Da; putative annotation: N/A; putative formula: C58H55NO21)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1650.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E2_BE2_01_3268:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333128", "EXTRACTSCAN": "11589", "SCANS": "11589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-0930010000-bccd3c92e456bee5e93d"}, "peaks": [[101.024498, 24.0], [113.023697, 35.0], [117.033897, 23.0], [119.036499, 23.0], [127.041702, 16.0], [145.029205, 178.0], [146.031799, 26.0], [147.045303, 156.0], [148.049103, 20.0], [151.077393, 13.0], [161.0233, 13.0], [161.047897, 19.0], [162.034103, 10.0], [163.039993, 55.0], [165.020706, 55.0], [171.029007, 17.0], [177.056107, 999.0], [178.058197, 74.0], [179.055893, 87.0], [195.067307, 151.0], [196.068497, 20.0], [221.045898, 772.0], [222.048706, 60.0], [223.051407, 10.0], [237.082108, 11.0], [401.111115, 163.0], [402.115997, 32.0], [549.163574, 287.0], [550.16333, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 956.2129 Da; putative annotation: N/A; putative formula: C47H44N2O16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1433.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E3_GE3_01_3042:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333129", "EXTRACTSCAN": "11590", "SCANS": "11590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0009700000-44a93ef9c1ff763ae1bb"}, "peaks": [[125.025002, 22.0], [150.997192, 19.0], [192.270706, 18.0], [223.065994, 13.0], [231.409302, 11.0], [271.021515, 29.0], [287.017487, 12.0], [301.036713, 38.0], [315.013, 449.0], [315.266388, 13.0], [316.022491, 517.0], [317.026611, 46.0], [330.034698, 138.0], [331.045288, 379.0], [331.363403, 18.0], [332.061493, 11.0], [447.093597, 42.0], [448.1008, 53.0], [461.371185, 17.0], [462.080994, 31.0], [476.171509, 10.0], [476.209198, 10.0], [476.776794, 10.0], [477.1026, 999.0], [477.262299, 18.0], [478.112701, 172.0], [480.094086, 14.0], [505.102386, 14.0], [506.1026, 15.0], [506.231598, 10.0], [575.018677, 16.0], [630.116577, 14.0], [1010.881775, 29.0], [1031.270996, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chebulagic acid (delta mass: 477.5396 Da; putative annotation: N/A; putative formula: C32H67N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1430.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G7_BG7_01_3285:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333130", "EXTRACTSCAN": "11591", "SCANS": "11591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0269000005-1ccfbb5799a961408d14"}, "peaks": [[119.013802, 45.0], [125.0261, 101.0], [135.045593, 34.0], [163.037796, 36.0], [167.002701, 29.0], [169.015396, 78.0], [177.052307, 22.0], [179.087799, 33.0], [193.010406, 56.0], [203.036407, 62.0], [205.046204, 142.0], [221.010101, 30.0], [221.047104, 90.0], [231.026596, 54.0], [232.036606, 24.0], [236.997498, 31.0], [237.067596, 52.0], [247.020401, 60.0], [249.034103, 102.0], [271.353394, 36.0], [273.007507, 76.0], [275.020813, 194.0], [276.019501, 90.0], [290.006195, 23.0], [293.036713, 79.0], [299.986115, 35.0], [300.999115, 999.0], [301.999115, 165.0], [303.006989, 35.0], [303.201813, 25.0], [311.029602, 43.0], [313.037903, 37.0], [313.063202, 34.0], [319.00589, 162.0], [337.020813, 38.0], [381.052002, 36.0], [393.082092, 37.0], [407.066803, 26.0], [445.043304, 41.0], [445.078308, 36.0], [470.809601, 27.0], [633.137695, 43.0], [634.081177, 35.0], [651.082703, 55.0], [714.202515, 60.0], [853.087524, 42.0], [950.982971, 27.0], [953.087402, 588.0], [954.102173, 271.0], [955.112915, 54.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 390.2972 Da; putative annotation: N/A; putative formula: C25H44O-1P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:11986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333131", "EXTRACTSCAN": "11592", "SCANS": "11592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-8920200000-9ce1e81f9c1a7e64e487"}, "peaks": [[50.463299, 111.0], [51.372002, 108.0], [51.7043, 86.0], [57.664001, 102.0], [59.013, 406.0], [62.4505, 94.0], [67.482101, 115.0], [69.0336, 102.0], [71.0131, 792.0], [73.028801, 300.0], [83.013298, 132.0], [85.029099, 184.0], [87.008301, 188.0], [89.024002, 214.0], [95.685997, 146.0], [101.024101, 999.0], [112.985497, 173.0], [113.024399, 450.0], [117.745697, 122.0], [126.196198, 125.0], [131.034393, 135.0], [153.209396, 112.0], [161.045395, 626.0], [169.014099, 330.0], [180.689804, 117.0], [181.807602, 114.0], [201.612198, 122.0], [221.191498, 127.0], [274.146912, 120.0], [279.540985, 114.0], [285.411896, 121.0], [299.289307, 145.0], [300.997589, 150.0], [405.250397, 416.0], [415.5354, 130.0], [456.775604, 167.0], [495.473114, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:10245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333132", "EXTRACTSCAN": "11593", "SCANS": "11593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4479000000-f979cd4b58a60fe94bed"}, "peaks": [[50.706902, 38.0], [53.0042, 36.0], [59.141499, 45.0], [64.205902, 39.0], [64.461098, 36.0], [67.971397, 40.0], [68.119598, 40.0], [70.646301, 35.0], [83.049797, 566.0], [91.039902, 51.0], [98.237396, 39.0], [100.855202, 42.0], [109.029503, 69.0], [109.243797, 43.0], [121.029503, 396.0], [131.123596, 50.0], [144.579102, 43.0], [147.045197, 78.0], [153.092697, 43.0], [169.013901, 55.0], [171.102798, 98.0], [173.678101, 47.0], [179.071106, 68.0], [181.011993, 54.0], [191.128693, 45.0], [201.1138, 77.0], [205.087006, 863.0], [205.096298, 81.0], [206.090698, 85.0], [213.958496, 41.0], [214.386795, 48.0], [217.327301, 45.0], [227.068802, 288.0], [244.635406, 48.0], [288.226807, 45.0], [301.036194, 61.0], [304.132599, 43.0], [327.12381, 999.0], [328.126892, 285.0], [343.212311, 184.0], [349.107788, 414.0], [350.110199, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 135.9746 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:9100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333133", "EXTRACTSCAN": "11594", "SCANS": "11594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-1912000000-0a4c4ac425f943d910fe"}, "peaks": [[57.033798, 142.0], [58.422901, 92.0], [61.1763, 89.0], [61.420502, 86.0], [61.5672, 83.0], [65.231201, 77.0], [65.290398, 78.0], [66.813004, 75.0], [74.720001, 79.0], [85.912399, 106.0], [97.065102, 83.0], [99.8573, 91.0], [104.3937, 119.0], [109.029198, 117.0], [121.029602, 355.0], [123.008698, 275.0], [125.024399, 411.0], [132.882904, 106.0], [134.488205, 98.0], [137.024399, 318.0], [149.060898, 206.0], [154.524307, 89.0], [163.076904, 155.0], [165.055603, 707.0], [169.014206, 699.0], [179.071396, 999.0], [179.911407, 128.0], [180.075607, 130.0], [201.053497, 448.0], [202.057602, 108.0], [263.564514, 98.0], [278.229095, 97.0], [329.140015, 768.0], [351.123199, 615.0], [407.558502, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 546.0879 Da; putative annotation: N/A; putative formula: C23H22N4O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333134", "EXTRACTSCAN": "11595", "SCANS": "11595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-9802000000-b191d525dac8df2e33b2"}, "peaks": [[59.014, 351.0], [63.2743, 81.0], [71.014, 683.0], [73.352203, 74.0], [75.8181, 98.0], [78.959198, 999.0], [85.029602, 131.0], [89.024597, 285.0], [92.7145, 83.0], [101.024803, 184.0], [113.024696, 223.0], [113.4207, 80.0], [119.035103, 81.0], [142.947601, 79.0], [143.035004, 157.0], [156.946198, 576.0], [161.046005, 143.0], [174.951202, 591.0], [179.050903, 395.0], [217.985199, 108.0], [276.854187, 113.0], [304.815613, 114.0], [372.844788, 416.0], [375.92099, 93.0], [379.529114, 99.0], [448.126587, 80.0], [665.130798, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 191.0792 Da; putative annotation: N/A; putative formula: C7H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_KO3_NEG:scan:4949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333135", "EXTRACTSCAN": "11596", "SCANS": "11596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-7900000000-bd61d78000787b72ad99"}, "peaks": [[56.202, 48.0], [59.013401, 375.0], [70.029602, 599.0], [71.013603, 309.0], [73.029099, 262.0], [84.045898, 65.0], [85.029701, 90.0], [86.024803, 89.0], [89.024498, 498.0], [94.030098, 82.0], [96.045898, 62.0], [100.040901, 101.0], [101.024498, 81.0], [112.040497, 999.0], [119.035103, 116.0], [124.040703, 108.0], [130.051102, 335.0], [131.034805, 74.0], [142.051102, 872.0], [149.0457, 207.0], [160.061493, 155.0], [191.353195, 54.0], [214.589005, 64.0], [262.496002, 52.0], [291.888794, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 218.0397 Da; putative annotation: N/A; putative formula: C14H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:9998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333136", "EXTRACTSCAN": "11597", "SCANS": "11597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3879000000-57943a9d5dd0d30222d0"}, "peaks": [[59.013, 103.0], [71.013, 46.0], [83.049599, 255.0], [84.053001, 11.0], [84.990097, 19.0], [89.023903, 38.0], [93.034103, 23.0], [102.988403, 15.0], [113.024399, 13.0], [125.024597, 10.0], [126.988503, 20.0], [127.001099, 555.0], [139.001007, 40.0], [189.091797, 554.0], [190.095001, 87.0], [201.092102, 11.0], [211.073807, 581.0], [212.077103, 94.0], [295.133698, 333.0], [296.137085, 66.0], [317.10199, 15.0], [317.115692, 999.0], [318.11911, 253.0], [319.121887, 16.0], [335.113708, 10.0], [377.124603, 24.0], [378.127686, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 76.0003 Da; putative annotation: N/A; putative formula: C2H6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:5137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333137", "EXTRACTSCAN": "11598", "SCANS": "11598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9330000000-ce0322b3ec1c37392214"}, "peaks": [[44.996601, 171.0], [59.012299, 799.0], [59.964001, 171.0], [65.007698, 171.0], [69.0317, 171.0], [71.013298, 799.0], [74.767303, 171.0], [74.988602, 200.0], [76.968201, 171.0], [85.027603, 200.0], [88.750504, 171.0], [89.022102, 599.0], [94.076302, 171.0], [98.8797, 171.0], [101.019501, 171.0], [119.028603, 171.0], [123.037498, 200.0], [130.992294, 400.0], [137.026093, 171.0], [149.006699, 200.0], [178.118301, 171.0], [206.991501, 171.0], [220.856201, 171.0], [223.025299, 999.0], [238.333893, 171.0], [239.072205, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 358.2717 Da; putative annotation: N/A; putative formula: C20H38O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333138", "EXTRACTSCAN": "11599", "SCANS": "11599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9500010000-7bb604ec2d2fe1508b89"}, "peaks": [[55.018002, 53.0], [57.033699, 40.0], [58.0051, 12.0], [59.012901, 999.0], [59.705502, 27.0], [71.0131, 552.0], [72.992401, 36.0], [73.028801, 134.0], [83.013298, 84.0], [85.0289, 214.0], [87.008202, 36.0], [89.023903, 526.0], [95.013397, 40.0], [97.029198, 18.0], [99.008499, 46.0], [101.019203, 14.0], [101.024101, 708.0], [113.0243, 310.0], [119.034798, 252.0], [125.0242, 19.0], [131.034698, 23.0], [143.034805, 63.0], [149.045303, 20.0], [159.0298, 19.0], [161.045395, 121.0], [179.055893, 103.0], [375.274811, 278.0], [537.327881, 593.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 376.2094 Da; putative annotation: N/A; putative formula: C18H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_A2_281:scan:1544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333139", "EXTRACTSCAN": "11600", "SCANS": "11600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kni-9810010000-16d1da0fd50a8fcc33b9"}, "peaks": [[52.419601, 137.0], [59.013, 577.0], [59.452, 188.0], [71.013199, 999.0], [73.028397, 183.0], [74.858902, 156.0], [85.028801, 258.0], [89.0242, 345.0], [91.039597, 389.0], [101.024399, 595.0], [111.257004, 178.0], [113.024498, 467.0], [113.083199, 179.0], [121.056503, 158.0], [133.050598, 554.0], [134.113693, 171.0], [152.275208, 166.0], [158.316605, 160.0], [162.237701, 183.0], [175.060699, 210.0], [197.229401, 178.0], [202.023407, 171.0], [235.083603, 266.0], [256.481201, 219.0], [305.266693, 200.0], [527.270386, 427.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:9858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333140", "EXTRACTSCAN": "11601", "SCANS": "11601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mvr-9711000000-b71651403cc536131a73"}, "peaks": [[55.940201, 92.0], [56.323399, 86.0], [57.005798, 101.0], [59.0131, 999.0], [62.995399, 96.0], [65.804901, 96.0], [71.013199, 670.0], [89.023903, 956.0], [89.521797, 109.0], [91.913803, 253.0], [101.024101, 723.0], [112.985397, 224.0], [113.0242, 436.0], [116.928497, 320.0], [117.743301, 118.0], [119.034897, 413.0], [124.418404, 100.0], [129.102997, 112.0], [152.030197, 108.0], [153.891205, 100.0], [167.433594, 106.0], [174.955994, 148.0], [193.123795, 133.0], [201.931305, 120.0], [210.480804, 121.0], [221.973602, 116.0], [227.082397, 120.0], [263.717896, 118.0], [303.704987, 119.0], [373.186707, 382.0], [391.274414, 133.0], [417.13089, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 60.0872 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.702000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:24M.N5:scan:19439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333141", "EXTRACTSCAN": "11602", "SCANS": "11602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1016009000-09f70ec70d3148a56853"}, "peaks": [[59.013199, 216.0], [59.019402, 22.0], [237.219803, 121.0], [263.237091, 123.0], [263.247009, 33.0], [268.263611, 32.0], [347.326599, 59.0], [347.330414, 101.0], [347.334198, 78.0], [347.343689, 17.0], [364.355408, 142.0], [365.337585, 80.0], [365.343506, 94.0], [365.349304, 33.0], [390.374298, 384.0], [390.382385, 91.0], [390.394501, 26.0], [391.374908, 29.0], [406.366211, 89.0], [598.585815, 34.0], [598.593323, 59.0], [598.598328, 44.0], [614.577881, 52.0], [614.58551, 76.0], [614.593079, 58.0], [614.598083, 40.0], [616.600586, 129.0], [616.618408, 44.0], [616.628479, 19.0], [646.610779, 999.0], [647.612671, 130.0], [647.628296, 52.0], [647.651672, 19.0], [706.625977, 17.0], [706.634094, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HISTAMINE (delta mass: 198.1258 Da; putative annotation: N/A; putative formula: C11H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H3_128:scan:1667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333142", "EXTRACTSCAN": "11603", "SCANS": "11603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-2904000000-75e3934ba89fe725885f"}, "peaks": [[67.029404, 35.0], [70.451698, 23.0], [80.037399, 91.0], [81.045303, 116.0], [81.864601, 26.0], [83.739998, 27.0], [86.201302, 26.0], [93.045502, 83.0], [98.299103, 28.0], [105.485901, 33.0], [110.072197, 999.0], [110.079803, 39.0], [137.035904, 61.0], [154.062103, 611.0], [171.139404, 78.0], [176.717407, 34.0], [210.150299, 54.0], [246.197403, 50.0], [264.209412, 52.0], [308.198212, 876.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxyphenyl)-2-oxoacetic acid (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C6:scan:82", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333143", "EXTRACTSCAN": "11604", "SCANS": "11604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-2900000000-3893735905a3335df188"}, "peaks": [[59.0131, 999.0], [67.018303, 12.0], [71.013199, 55.0], [75.008102, 84.0], [79.956802, 184.0], [80.964798, 13.0], [81.034203, 14.0], [87.008301, 18.0], [89.023903, 57.0], [91.018501, 61.0], [93.034401, 18.0], [96.959801, 45.0], [99.0084, 16.0], [107.050102, 31.0], [108.0215, 307.0], [109.029404, 33.0], [111.008904, 17.0], [121.029503, 30.0], [123.009102, 30.0], [123.045097, 976.0], [124.016197, 19.0], [125.024399, 15.0], [129.019196, 60.0], [135.0121, 627.0], [136.016495, 517.0], [137.024399, 85.0], [149.0242, 36.0], [150.032501, 12.0], [151.039993, 148.0], [151.076401, 26.0], [152.011002, 16.0], [153.019302, 14.0], [153.055801, 22.0], [165.019196, 799.0], [167.034805, 25.0], [177.019302, 57.0], [179.0354, 18.0], [180.006805, 134.0], [180.042801, 388.0], [195.030502, 535.0], [195.0504, 78.0], [195.067703, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 134.0313 Da; putative annotation: N/A; putative formula: C5H11PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333144", "EXTRACTSCAN": "11605", "SCANS": "11605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0536-3905500000-ca1846771613bf13cb88"}, "peaks": [[78.961502, 150.0], [87.008698, 631.0], [89.024902, 23.0], [98.062302, 72.0], [115.003601, 104.0], [119.0326, 79.0], [133.014008, 999.0], [150.042603, 252.0], [158.9263, 259.0], [170.046295, 536.0], [272.954895, 160.0], [308.100403, 742.0], [344.038086, 627.0], [424.004486, 199.0], [442.010315, 305.0], [442.029388, 736.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 373.1373 Da; putative annotation: N/A; putative formula: C16H23NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "534.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:1084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333145", "EXTRACTSCAN": "11606", "SCANS": "11606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il0-3911000000-b77198022ea4068a3810"}, "peaks": [[59.012501, 79.0], [68.0839, 49.0], [71.012497, 356.0], [72.007599, 56.0], [73.028198, 174.0], [81.033302, 39.0], [83.012497, 70.0], [85.028198, 132.0], [87.007301, 26.0], [93.033401, 65.0], [95.012497, 63.0], [96.913803, 38.0], [97.028198, 228.0], [97.930099, 40.0], [99.924698, 36.0], [101.016998, 33.0], [101.023102, 364.0], [101.029297, 36.0], [101.473503, 19.0], [108.537903, 20.0], [113.023201, 579.0], [114.4963, 21.0], [114.9328, 101.0], [115.039101, 40.0], [116.927399, 289.0], [119.049301, 165.0], [125.0233, 132.0], [131.033997, 84.0], [134.062805, 20.0], [141.979401, 23.0], [143.034103, 163.0], [161.044601, 999.0], [162.813507, 19.0], [163.039093, 235.0], [173.044907, 38.0], [180.065903, 812.0], [183.906998, 22.0], [191.055206, 68.0], [233.066406, 298.0], [275.075806, 37.0], [281.868713, 22.0], [293.087494, 125.0], [303.233307, 21.0], [335.097992, 37.0], [353.1091, 601.0], [434.227112, 20.0], [440.562714, 25.0], [533.995422, 23.0], [534.11908, 23.0], [534.182922, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 414.3375 Da; putative annotation: N/A; putative formula: C23H47N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B1:scan:6236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333146", "EXTRACTSCAN": "11607", "SCANS": "11607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-9530040000-7f73ac5bff5f3ea6a3c4"}, "peaks": [[54.556301, 56.0], [57.034901, 82.0], [59.014, 502.0], [60.8209, 65.0], [65.027, 49.0], [71.014, 278.0], [73.0299, 100.0], [78.919197, 328.0], [78.959297, 75.0], [80.917297, 338.0], [83.014198, 85.0], [83.050903, 186.0], [85.0298, 85.0], [89.024696, 366.0], [101.024902, 489.0], [103.040802, 58.0], [113.025299, 302.0], [116.929001, 92.0], [119.035896, 128.0], [126.905998, 143.0], [160.842804, 63.0], [161.046494, 309.0], [179.0578, 68.0], [253.093796, 800.0], [287.022705, 66.0], [458.157288, 65.0], [547.387329, 999.0], [593.372314, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Gly (delta mass: 44.0252 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_QC_02:scan:4747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333147", "EXTRACTSCAN": "11608", "SCANS": "11608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000m-1910000000-c5a7f3698b180785face"}, "peaks": [[74.023201, 262.0], [82.028297, 19.0], [84.0438, 15.0], [85.038803, 14.0], [102.054604, 18.0], [113.034103, 17.0], [113.070396, 20.0], [115.085999, 58.0], [118.0494, 199.0], [124.038902, 12.0], [128.033707, 125.0], [141.065399, 657.0], [141.1017, 31.0], [146.044296, 211.0], [159.075394, 35.0], [179.055099, 47.0], [185.036102, 18.0], [185.055405, 999.0], [185.091293, 85.0], [203.065094, 88.0], [229.082901, 20.0], [247.092697, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 630.1572 Da; putative annotation: N/A; putative formula: C45H27PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1237.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:8303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333148", "EXTRACTSCAN": "11609", "SCANS": "11609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0490007000-c4772cb15d649738dd90"}, "peaks": [[126.290497, 11.0], [127.285896, 11.0], [145.225296, 13.0], [145.329605, 12.0], [167.230804, 13.0], [173.485306, 16.0], [173.509705, 39.0], [173.528305, 166.0], [173.550201, 299.0], [173.573196, 26.0], [173.593307, 19.0], [173.633102, 17.0], [181.560898, 15.0], [200.8685, 18.0], [224.451904, 15.0], [255.028503, 34.0], [271.059387, 14.0], [283.023499, 105.0], [284.030792, 74.0], [298.046906, 242.0], [299.015411, 22.0], [299.054688, 629.0], [300.05899, 27.0], [321.036804, 67.0], [398.234802, 16.0], [607.164612, 999.0], [608.168213, 45.0], [835.821472, 18.0], [1194.713867, 16.0], [1237.316284, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 383.1428 Da; putative annotation: N/A; putative formula: C20H21N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333149", "EXTRACTSCAN": "11610", "SCANS": "11610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-3d7dfdc9ee7e0932bb44"}, "peaks": [[59.013699, 101.0], [71.013802, 141.0], [73.029404, 119.0], [81.034599, 10.0], [83.013802, 42.0], [85.029404, 60.0], [89.0243, 101.0], [92.062401, 13.0], [95.013802, 63.0], [97.029404, 101.0], [99.008698, 11.0], [100.040398, 66.0], [101.0243, 444.0], [113.024399, 999.0], [115.039902, 36.0], [119.034897, 476.0], [119.043701, 11.0], [125.0242, 22.0], [131.034897, 13.0], [142.050903, 38.0], [143.034805, 62.0], [160.061096, 23.0], [161.045502, 581.0], [202.071899, 20.0], [220.082306, 73.0], [424.146393, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 226.1224 Da; putative annotation: N/A; putative formula: C13H14N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333150", "EXTRACTSCAN": "11611", "SCANS": "11611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r7-6905300000-bd5fb6a9ac5107ef110c"}, "peaks": [[59.013, 71.0], [63.0532, 24.0], [64.697197, 24.0], [69.114197, 25.0], [71.0131, 119.0], [71.544296, 25.0], [72.095596, 30.0], [78.840202, 25.0], [83.013, 154.0], [87.008003, 113.0], [88.535797, 28.0], [89.023697, 126.0], [99.044403, 834.0], [101.023697, 95.0], [107.247002, 28.0], [113.023804, 360.0], [113.101196, 28.0], [115.075798, 999.0], [119.034302, 60.0], [129.018997, 30.0], [141.545502, 30.0], [143.034393, 185.0], [149.092102, 30.0], [151.836304, 32.0], [161.045395, 138.0], [179.056107, 121.0], [179.217407, 29.0], [180.056702, 28.0], [219.230896, 52.0], [276.734192, 30.0], [303.51001, 29.0], [304.432007, 29.0], [323.098785, 495.0], [331.093414, 29.0], [340.825104, 31.0], [341.109192, 842.0], [405.140411, 143.0], [423.151489, 442.0], [439.182098, 229.0], [451.829803, 31.0], [477.048401, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 44.0289 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_AX2T2:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333151", "EXTRACTSCAN": "11612", "SCANS": "11612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0019000000-742320e68ca8c7be3d89"}, "peaks": [[122.037201, 55.0], [151.026505, 51.0], [179.056793, 66.0], [189.091003, 34.0], [201.113007, 35.0], [207.103394, 142.0], [239.072006, 286.0], [313.152008, 87.0], [341.120697, 182.0], [341.139008, 152.0], [341.149994, 182.0], [343.012085, 183.0], [343.15329, 999.0], [343.169586, 153.0], [387.140106, 49.0], [387.168396, 243.0], [387.196899, 340.0], [387.239594, 454.0], [387.252991, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 571.2901 Da; putative annotation: N/A; putative formula: C23H41N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "746.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333152", "EXTRACTSCAN": "11613", "SCANS": "11613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8900220000-7b900ecee61d5f51f761"}, "peaks": [[71.012398, 183.0], [72.9916, 55.0], [75.007301, 94.0], [82.952698, 38.0], [84.019997, 37.0], [85.028, 699.0], [87.007401, 58.0], [89.023201, 37.0], [95.012299, 177.0], [97.0644, 89.0], [99.007202, 241.0], [103.002197, 144.0], [113.023003, 999.0], [117.017899, 119.0], [124.269997, 38.0], [129.0177, 71.0], [135.601807, 34.0], [139.001694, 43.0], [150.925201, 32.0], [175.023697, 250.0], [183.415604, 40.0], [191.821198, 36.0], [202.015503, 37.0], [240.053604, 93.0], [241.061295, 54.0], [356.138397, 90.0], [399.155212, 61.0], [429.204315, 45.0], [454.209808, 78.0], [463.222504, 149.0], [479.219208, 60.0], [480.227112, 61.0], [481.234589, 53.0], [497.226593, 62.0], [512.249878, 71.0], [527.274597, 255.0], [570.280396, 270.0], [746.313721, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 45.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Plasma-1:scan:2125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333153", "EXTRACTSCAN": "11614", "SCANS": "11614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6930000000-1df503a589a684ee487c"}, "peaks": [[59.014, 214.0], [71.013603, 91.0], [85.029701, 23.0], [87.0093, 22.0], [88.744598, 22.0], [89.024399, 999.0], [90.027802, 64.0], [92.928802, 52.0], [94.9254, 58.0], [96.968201, 24.0], [101.025597, 56.0], [102.957199, 30.0], [104.035004, 22.0], [112.985199, 39.0], [113.022102, 102.0], [118.051598, 76.0], [119.034599, 222.0], [124.005699, 24.0], [125.032097, 26.0], [126.904602, 28.0], [127.000397, 61.0], [127.051498, 27.0], [128.035294, 19.0], [131.037094, 35.0], [131.081207, 30.0], [141.016296, 63.0], [143.035095, 44.0], [145.062302, 175.0], [146.065704, 26.0], [146.982803, 139.0], [148.978302, 34.0], [149.046204, 50.0], [157.011795, 184.0], [161.046295, 139.0], [168.024994, 23.0], [171.026001, 59.0], [172.976501, 23.0], [173.102295, 39.0], [178.994797, 20.0], [179.0569, 388.0], [180.057297, 52.0], [186.991196, 26.0], [201.0392, 354.0], [202.041199, 37.0], [212.076004, 64.0], [215.031998, 240.0], [216.040207, 43.0], [217.028198, 109.0], [219.174698, 25.0], [223.029297, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 415.1787 Da; putative annotation: N/A; putative formula: C21H22N9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF99_NEG:scan:1346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333154", "EXTRACTSCAN": "11615", "SCANS": "11615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0970000000-0664c719ac8ac5c58811"}, "peaks": [[110.024101, 33.0], [111.019402, 20.0], [120.044701, 13.0], [140.0345, 56.0], [152.070908, 14.0], [153.029694, 935.0], [164.034698, 10.0], [173.074493, 25.0], [183.0401, 108.0], [243.061096, 999.0], [414.168488, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 368.1327 Da; putative annotation: N/A; putative formula: C15H28O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF84_NEG:scan:4654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333155", "EXTRACTSCAN": "11616", "SCANS": "11616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-4900000000-97155aced1a01f102086"}, "peaks": [[71.013298, 372.0], [85.0289, 69.0], [85.106201, 27.0], [87.008102, 66.0], [89.023903, 782.0], [95.012901, 46.0], [101.023804, 351.0], [113.023697, 479.0], [115.993599, 29.0], [119.034203, 149.0], [125.023598, 37.0], [131.034195, 91.0], [143.034195, 351.0], [149.044907, 59.0], [161.044601, 216.0], [173.472794, 86.0], [179.055206, 999.0], [185.044403, 38.0], [213.671906, 32.0], [274.160889, 30.0], [292.594086, 29.0], [322.725189, 33.0], [343.12381, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 390.1684 Da; putative annotation: N/A; putative formula: C24H27N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098422_n:scan:1072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333156", "EXTRACTSCAN": "11617", "SCANS": "11617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7901800000-0bfcae7eb2a37b54a352"}, "peaks": [[59.012501, 526.0], [60.0158, 41.0], [71.012398, 416.0], [72.0158, 47.0], [73.028099, 83.0], [83.012398, 38.0], [85.028099, 147.0], [87.007301, 36.0], [89.023003, 379.0], [90.026299, 36.0], [101.023003, 67.0], [113.023201, 44.0], [125.0233, 39.0], [137.0233, 138.0], [138.031601, 69.0], [139.039398, 69.0], [151.039307, 72.0], [152.047104, 119.0], [153.050598, 48.0], [163.0392, 46.0], [165.054901, 36.0], [166.0625, 80.0], [177.055099, 69.0], [180.042297, 46.0], [181.049896, 279.0], [182.053299, 111.0], [191.070694, 38.0], [192.077698, 48.0], [195.065704, 419.0], [196.069504, 201.0], [197.0448, 66.0], [198.048798, 37.0], [207.065399, 32.0], [209.080902, 42.0], [211.097198, 44.0], [359.147003, 41.0], [373.16861, 36.0], [374.132385, 31.0], [374.171387, 75.0], [388.153015, 53.0], [389.156891, 96.0], [391.139313, 38.0], [392.143188, 64.0], [403.176788, 58.0], [404.180786, 118.0], [406.163788, 105.0], [407.167206, 230.0], [421.1875, 415.0], [422.190887, 999.0], [553.23053, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 308.1626 Da; putative annotation: N/A; putative formula: C17H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333157", "EXTRACTSCAN": "11618", "SCANS": "11618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ni-9610100000-cc4ab6a937c60fd1e43a"}, "peaks": [[57.0331, 173.0], [59.009998, 51.0], [59.012501, 634.0], [71.012398, 451.0], [72.9916, 104.0], [73.028, 62.0], [75.007301, 425.0], [85.028, 999.0], [87.007202, 188.0], [89.023003, 142.0], [91.792397, 76.0], [95.012299, 191.0], [97.028397, 59.0], [97.880898, 53.0], [99.007301, 457.0], [103.001999, 66.0], [111.080101, 467.0], [113.022903, 762.0], [115.001801, 68.0], [117.017799, 169.0], [121.028297, 338.0], [123.043999, 60.0], [129.017593, 72.0], [135.263901, 58.0], [153.090897, 236.0], [171.102005, 314.0], [175.023895, 133.0], [178.653305, 55.0], [183.102005, 74.0], [208.583206, 67.0], [273.823212, 52.0], [275.129913, 330.0], [289.469513, 61.0], [307.156189, 335.0], [307.186493, 60.0], [331.625092, 55.0], [483.187805, 420.0], [483.258789, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 380.1468 Da; putative annotation: N/A; putative formula: C19H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_108LM_SKWD-24-1-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run193:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333158", "EXTRACTSCAN": "11619", "SCANS": "11619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5913010000-57ce4e6fae0d7b005424"}, "peaks": [[56.677101, 16.0], [57.033901, 105.0], [59.013302, 128.0], [68.997597, 35.0], [71.013397, 401.0], [72.992699, 43.0], [73.028999, 52.0], [74.101997, 16.0], [75.008499, 18.0], [75.346497, 16.0], [81.033699, 16.0], [83.013298, 41.0], [85.029099, 139.0], [87.008499, 66.0], [89.0242, 498.0], [99.009003, 56.0], [99.919296, 16.0], [101.0243, 254.0], [107.794899, 18.0], [107.980003, 16.0], [111.008797, 200.0], [112.988403, 44.0], [113.024498, 198.0], [115.003502, 19.0], [119.035103, 245.0], [129.019394, 460.0], [131.0345, 29.0], [139.214203, 17.0], [142.998596, 33.0], [143.034805, 55.0], [145.014206, 81.0], [149.045303, 25.0], [153.092102, 54.0], [161.0457, 183.0], [161.097595, 20.0], [173.009094, 163.0], [179.056107, 271.0], [179.107803, 72.0], [187.113098, 111.0], [204.116501, 30.0], [205.123398, 162.0], [223.133896, 70.0], [233.119003, 90.0], [259.132385, 38.0], [277.144989, 135.0], [341.161499, 44.0], [367.175995, 37.0], [385.187103, 999.0], [559.129883, 28.0], [559.205322, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 514.1479 Da; putative annotation: N/A; putative formula: C21H23N8O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl1:scan:6565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333159", "EXTRACTSCAN": "11620", "SCANS": "11620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-c8aaedeabcb1bbf7603a"}, "peaks": [[55.0173, 13.0], [57.033001, 88.0], [59.012199, 22.0], [71.0121, 31.0], [72.991501, 15.0], [75.007103, 11.0], [83.012001, 14.0], [84.019997, 35.0], [85.027802, 999.0], [87.007004, 10.0], [103.0019, 18.0], [111.007004, 10.0], [115.001999, 10.0], [129.017807, 132.0], [134.035904, 11.0], [147.028503, 122.0], [149.059402, 13.0], [173.007507, 17.0], [175.038605, 42.0], [178.026199, 15.0], [191.0186, 344.0], [193.0495, 88.0], [323.079102, 11.0], [337.093201, 32.0], [531.151306, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 160.037 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333160", "EXTRACTSCAN": "11621", "SCANS": "11621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-b1dd481b8dc486dfe706"}, "peaks": [[59.0131, 12.0], [69.034103, 50.0], [79.018501, 12.0], [81.034203, 32.0], [83.013496, 34.0], [85.029404, 16.0], [95.013496, 57.0], [97.029404, 63.0], [107.013802, 42.0], [123.008598, 35.0], [123.044998, 92.0], [124.0168, 18.0], [125.024399, 451.0], [151.003601, 284.0], [151.039795, 11.0], [167.034897, 198.0], [169.014297, 999.0], [191.035599, 38.0], [209.046005, 18.0], [221.044601, 11.0], [257.212006, 26.0], [329.086914, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 336.121 Da; putative annotation: N/A; putative formula: C17H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:15123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333161", "EXTRACTSCAN": "11622", "SCANS": "11622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-6901000000-65de7d1fafd7fc41af8e"}, "peaks": [[55.017601, 22.0], [57.033298, 28.0], [58.004601, 51.0], [59.012402, 999.0], [59.015499, 38.0], [61.9869, 71.0], [69.033203, 70.0], [71.012398, 743.0], [72.0159, 25.0], [72.991699, 78.0], [73.028099, 213.0], [75.927399, 23.0], [81.033096, 65.0], [83.012497, 54.0], [85.028, 248.0], [89.023003, 396.0], [95.012398, 40.0], [97.028099, 127.0], [99.007401, 42.0], [101.023102, 648.0], [103.038696, 502.0], [113.022797, 42.0], [119.033699, 279.0], [119.945503, 49.0], [125.023201, 545.0], [127.038803, 50.0], [135.044205, 77.0], [143.033707, 81.0], [145.0495, 106.0], [146.9599, 52.0], [148.051804, 607.0], [149.055405, 62.0], [151.002396, 23.0], [163.060196, 587.0], [163.075302, 202.0], [164.063705, 32.0], [164.432205, 23.0], [174.955307, 144.0], [175.958694, 53.0], [176.9608, 59.0], [179.033798, 81.0], [205.070908, 34.0], [242.944305, 38.0], [247.082993, 141.0], [271.06131, 53.0], [289.093292, 49.0], [307.103699, 667.0], [308.10611, 88.0], [326.8797, 22.0], [448.102509, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 112.015 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333162", "EXTRACTSCAN": "11623", "SCANS": "11623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5920000000-d99ed8c186d21ccf6ede"}, "peaks": [[57.033199, 18.0], [59.012501, 35.0], [60.991798, 12.0], [61.9869, 29.0], [71.012398, 46.0], [73.028099, 38.0], [83.012703, 13.0], [85.028099, 167.0], [87.007301, 414.0], [87.012802, 12.0], [88.986702, 87.0], [92.179398, 11.0], [93.033302, 43.0], [95.012703, 11.0], [103.038803, 41.0], [111.043602, 11.0], [113.023102, 28.0], [115.002403, 52.0], [127.039001, 17.0], [136.984497, 87.0], [149.0448, 22.0], [157.013199, 24.0], [166.994995, 72.0], [171.029297, 16.0], [173.0448, 11.0], [175.023697, 97.0], [181.178299, 11.0], [191.055298, 999.0], [192.058502, 82.0], [198.328506, 10.0], [213.037292, 87.0], [231.048096, 129.0], [232.051193, 11.0], [245.064804, 52.0], [275.03891, 135.0], [276.041504, 12.0], [289.055206, 32.0], [303.033112, 36.0], [303.07019, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl glucuronide; LC-tDDA; CE20 (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:1967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333163", "EXTRACTSCAN": "11624", "SCANS": "11624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8900000000-e2004ee8aad6427fda63"}, "peaks": [[51.5653, 25.0], [55.017399, 25.0], [56.065201, 22.0], [57.0331, 63.0], [59.012402, 248.0], [65.068703, 24.0], [67.523201, 23.0], [71.012199, 115.0], [72.991302, 44.0], [75.007301, 99.0], [78.119003, 27.0], [83.011803, 29.0], [83.510498, 23.0], [85.028, 354.0], [87.007301, 72.0], [89.023003, 62.0], [95.012398, 102.0], [99.007103, 154.0], [102.871803, 30.0], [113.022903, 239.0], [115.001801, 29.0], [117.018097, 69.0], [131.036194, 40.0], [146.059402, 28.0], [153.631607, 29.0], [161.996002, 25.0], [173.282196, 28.0], [174.055099, 999.0], [265.864288, 28.0], [350.090088, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 130.0266 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:1521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333164", "EXTRACTSCAN": "11625", "SCANS": "11625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-3920000000-e86f39e86c8a73269e3c"}, "peaks": [[65.9888, 20.0], [70.499901, 42.0], [87.055199, 24.0], [92.494698, 19.0], [92.642403, 18.0], [94.028603, 690.0], [95.023903, 18.0], [96.0075, 20.0], [96.779404, 26.0], [109.015297, 46.0], [120.044296, 116.0], [122.023399, 84.0], [122.3778, 29.0], [124.039398, 141.0], [136.039093, 130.0], [138.054794, 175.0], [140.604996, 18.0], [150.054596, 45.0], [152.033905, 30.0], [153.065399, 20.0], [166.049606, 191.0], [168.029404, 29.0], [168.065399, 999.0], [185.916702, 23.0], [208.072998, 30.0], [254.1026, 39.0], [298.061493, 26.0], [298.096893, 98.0], [298.130005, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380989-01_C21H22O7_3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 1,6b,7,8,9a,10,11,11b-octahydro-11-hydroxy-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6bR,9aS,11R,11bR)- (delta mass: 431.1562 Da; putative annotation: N/A; putative formula: C19H25N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "816.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8268:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333165", "EXTRACTSCAN": "11626", "SCANS": "11626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0089000000-feff76d0e3bfc39c0c05"}, "peaks": [[224.086197, 13.0], [239.107803, 55.0], [251.070999, 32.0], [252.078796, 140.0], [267.103088, 999.0], [268.100586, 11.0], [281.083588, 26.0], [326.116394, 115.0], [341.140289, 898.0], [342.146393, 32.0], [385.130005, 317.0], [386.143005, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 332.1833 Da; putative annotation: N/A; putative formula: C16H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:10807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333166", "EXTRACTSCAN": "11627", "SCANS": "11627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jc0-5902000000-a306a353f6beac7a49bc"}, "peaks": [[55.0182, 47.0], [57.033901, 27.0], [59.011902, 32.0], [59.013302, 406.0], [71.013397, 766.0], [73.029099, 230.0], [75.008301, 25.0], [75.2911, 21.0], [77.585701, 23.0], [83.013496, 79.0], [84.4515, 23.0], [85.029297, 261.0], [87.008499, 35.0], [88.569801, 22.0], [89.0242, 264.0], [91.913597, 30.0], [95.013603, 47.0], [97.029404, 21.0], [99.008698, 140.0], [101.024399, 782.0], [102.027603, 25.0], [113.024498, 411.0], [114.028, 22.0], [115.039803, 23.0], [119.035103, 69.0], [125.0243, 76.0], [129.019699, 22.0], [131.035004, 999.0], [132.038406, 49.0], [143.035004, 94.0], [147.441895, 23.0], [149.045395, 33.0], [159.029907, 112.0], [161.045502, 812.0], [162.049194, 61.0], [169.014008, 65.0], [174.956299, 24.0], [175.756699, 24.0], [179.056, 31.0], [185.365204, 27.0], [205.035294, 27.0], [249.028, 22.0], [299.991211, 32.0], [300.998596, 46.0], [315.181305, 720.0], [316.184113, 144.0], [435.556305, 29.0], [447.223389, 123.0], [448.226196, 39.0], [472.326385, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:2993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333167", "EXTRACTSCAN": "11628", "SCANS": "11628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-c039ffe2cb087f501450"}, "peaks": [[52.7673, 100.0], [55.623402, 100.0], [59.0131, 453.0], [60.508499, 102.0], [71.013199, 474.0], [89.0242, 999.0], [96.386497, 144.0], [101.024597, 248.0], [113.024399, 228.0], [119.035004, 282.0], [134.061203, 169.0], [161.046494, 133.0], [179.056, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 540.1762 Da; putative annotation: N/A; putative formula: C29H36N2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333168", "EXTRACTSCAN": "11629", "SCANS": "11629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-5730009600-8f7a8c68a520496cbd12"}, "peaks": [[59.013199, 88.0], [71.013397, 175.0], [73.029099, 16.0], [85.029198, 30.0], [87.0084, 23.0], [89.0242, 210.0], [99.008698, 15.0], [101.024399, 144.0], [113.024399, 123.0], [119.035004, 102.0], [131.035095, 66.0], [143.035095, 30.0], [159.030197, 13.0], [161.045593, 114.0], [179.056198, 264.0], [205.086807, 14.0], [221.045807, 14.0], [221.066605, 222.0], [263.077209, 184.0], [311.130096, 15.0], [341.138885, 25.0], [521.202026, 42.0], [683.255798, 999.0], [719.233215, 715.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11-Hydroxy-4-methoxy-8-methyl-11-(propan-2-yl)-10,11-dihydro-6H-oxepino[2,3-d]pyrazino[1,2-a]pyrimidine-6,9(8H)-dione (delta mass: 333.1528 Da; putative annotation: N/A; putative formula: C15H28NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G12_RG12_01_8510:scan:351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333169", "EXTRACTSCAN": "11630", "SCANS": "11630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zm-0292000000-8fc7ea1e23b7a3386d0d"}, "peaks": [[95.014503, 26.0], [121.019798, 25.0], [133.017303, 29.0], [139.086395, 31.0], [139.256104, 23.0], [148.036102, 68.0], [159.018707, 34.0], [164.032394, 48.0], [167.084, 124.0], [173.072998, 21.0], [175.040802, 29.0], [176.022003, 229.0], [177.024002, 27.0], [187.051697, 30.0], [191.045807, 572.0], [192.032196, 39.0], [203.034195, 19.0], [204.054703, 45.0], [215.043503, 99.0], [217.055893, 65.0], [218.069794, 70.0], [219.076401, 141.0], [226.101395, 20.0], [228.049103, 19.0], [230.0495, 35.0], [231.042206, 93.0], [233.094299, 42.0], [244.075607, 41.0], [245.046997, 149.0], [246.051498, 718.0], [250.0625, 30.0], [258.052887, 899.0], [259.057007, 62.0], [260.071014, 434.0], [261.083801, 101.0], [271.104797, 54.0], [273.040192, 68.0], [273.109802, 31.0], [274.048401, 687.0], [288.062988, 510.0], [288.136505, 37.0], [289.06839, 368.0], [289.117401, 170.0], [299.092407, 174.0], [300.095703, 25.0], [300.107513, 22.0], [302.112305, 31.0], [304.133087, 174.0], [314.116302, 315.0], [332.124207, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 177.0352 Da; putative annotation: N/A; putative formula: C2H8N7O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333170", "EXTRACTSCAN": "11631", "SCANS": "11631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f96-2900000000-2005865e9755d7e758d7"}, "peaks": [[59.0131, 352.0], [71.013298, 252.0], [76.876198, 100.0], [82.238899, 106.0], [87.008301, 189.0], [89.024101, 140.0], [93.452904, 104.0], [96.6894, 117.0], [101.024696, 106.0], [103.0037, 999.0], [104.006798, 254.0], [115.0037, 250.0], [135.029602, 131.0], [139.692398, 115.0], [147.621094, 121.0], [158.5634, 117.0], [175.024704, 591.0], [176.028107, 574.0], [192.986893, 102.0], [193.035599, 910.0], [194.038803, 757.0], [195.962601, 97.0], [203.416, 118.0], [234.068298, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 41.9741 Da; putative annotation: N/A; putative formula: CH-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:6127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333171", "EXTRACTSCAN": "11632", "SCANS": "11632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1900000000-32a1bc08727ed732c498"}, "peaks": [[52.683601, 25.0], [55.603901, 22.0], [58.4034, 27.0], [58.948799, 27.0], [59.012901, 81.0], [60.3951, 24.0], [69.303703, 31.0], [78.1054, 28.0], [79.018303, 78.0], [81.033897, 63.0], [83.010902, 62.0], [84.543701, 27.0], [89.024002, 59.0], [106.6063, 29.0], [109.029099, 35.0], [117.704597, 30.0], [121.029297, 999.0], [122.0327, 96.0], [122.036903, 36.0], [122.0755, 30.0], [123.008797, 60.0], [123.0448, 31.0], [125.0243, 128.0], [139.039902, 499.0], [149.021805, 52.0], [150.3013, 31.0], [151.003601, 175.0], [153.055695, 33.0], [163.039902, 54.0], [165.019104, 598.0], [166.022507, 67.0], [167.034805, 354.0], [169.014206, 64.0], [181.0504, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-2-ol (delta mass: 46.0536 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL31:scan:1408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333172", "EXTRACTSCAN": "11633", "SCANS": "11633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-9994948327e4dbe2a2a5"}, "peaks": [[79.956001, 34.0], [92.049103, 54.0], [112.038902, 115.0], [116.0457, 71.0], [144.044907, 999.0], [172.039093, 124.0], [190.049393, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Chloro-1H-indole-2-carbaldehyde (delta mass: 578.298 Da; putative annotation: N/A; putative formula: C30H34N12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "756.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Pre:scan:13399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333173", "EXTRACTSCAN": "11634", "SCANS": "11634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-1900000000-a215323e307c9986fa7f"}, "peaks": [[50.709, 43.0], [52.136002, 43.0], [56.244099, 42.0], [62.5298, 53.0], [64.881599, 51.0], [67.923401, 47.0], [68.2967, 40.0], [68.773697, 42.0], [74.214104, 59.0], [74.996498, 52.0], [76.974297, 40.0], [92.779503, 53.0], [95.9217, 46.0], [102.808998, 48.0], [102.935097, 57.0], [103.889, 51.0], [106.029701, 61.0], [124.0401, 602.0], [130.943893, 62.0], [134.024704, 157.0], [141.731903, 45.0], [150.019394, 999.0], [151.022797, 71.0], [152.995499, 64.0], [178.014404, 846.0], [179.018204, 90.0], [202.602798, 51.0], [202.8573, 52.0], [228.134995, 48.0], [240.310394, 56.0], [374.501709, 53.0], [508.305115, 51.0], [608.415283, 62.0], [712.201111, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoxanthohumol (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:3106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333174", "EXTRACTSCAN": "11635", "SCANS": "11635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uyi-0957100000-b47f57432467f70e910d"}, "peaks": [[59.012901, 15.0], [71.012802, 14.0], [79.956398, 32.0], [80.964302, 21.0], [96.959198, 35.0], [97.028603, 13.0], [119.049301, 976.0], [120.052696, 16.0], [133.065002, 44.0], [145.029007, 20.0], [159.080399, 15.0], [163.003296, 12.0], [165.0914, 64.0], [173.060196, 15.0], [189.091599, 62.0], [190.063095, 11.0], [199.006699, 126.0], [218.058197, 47.0], [233.081894, 673.0], [234.085403, 12.0], [247.097504, 20.0], [251.092697, 61.0], [338.117096, 20.0], [353.139893, 999.0], [353.176086, 21.0], [354.144196, 38.0], [389.191711, 15.0], [433.084808, 110.0], [433.187988, 14.0], [433.202911, 13.0], [433.260803, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6a,12a-Dihydro-6H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c]chromen-3-ol (delta mass: 204.0727 Da; putative annotation: N/A; putative formula: C4H4N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Da.gl._1-D,4_01_16788:scan:1088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333175", "EXTRACTSCAN": "11636", "SCANS": "11636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000000-1476e8d6c101549b095a"}, "peaks": [[108.018204, 10.0], [109.029999, 10.0], [183.081299, 24.0], [185.053406, 21.0], [187.070206, 13.0], [193.061493, 38.0], [195.042694, 26.0], [196.046906, 33.0], [197.061707, 15.0], [199.047501, 15.0], [200.038193, 12.0], [208.046906, 12.0], [209.059799, 35.0], [210.069199, 34.0], [211.075104, 126.0], [212.051193, 15.0], [213.054504, 42.0], [214.063004, 14.0], [215.065598, 19.0], [224.044907, 19.0], [225.062393, 12.0], [226.065994, 12.0], [227.062195, 38.0], [237.056793, 44.0], [239.065094, 72.0], [240.043503, 101.0], [241.048706, 38.0], [253.047806, 46.0], [253.869598, 11.0], [254.058304, 560.0], [254.241104, 12.0], [255.065598, 561.0], [256.066406, 68.0], [257.017914, 10.0], [264.037292, 11.0], [268.035492, 119.0], [269.041687, 17.0], [282.048187, 30.0], [282.891693, 10.0], [283.059296, 999.0], [283.822296, 12.0], [284.063293, 165.0], [285.0672, 29.0], [299.059113, 15.0], [340.175598, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 92.0639 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_F6_102:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333176", "EXTRACTSCAN": "11637", "SCANS": "11637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9750000000-a6dc782986282aec46d6"}, "peaks": [[59.012901, 581.0], [63.678299, 84.0], [67.960403, 86.0], [69.5569, 93.0], [71.013, 288.0], [72.053001, 90.0], [73.028801, 103.0], [83.369202, 91.0], [85.028999, 151.0], [89.023804, 187.0], [89.254601, 100.0], [100.426201, 104.0], [101.0243, 463.0], [113.0242, 164.0], [119.035103, 105.0], [129.342194, 95.0], [136.364304, 97.0], [139.769806, 87.0], [161.045807, 239.0], [186.953003, 180.0], [201.109207, 129.0], [251.113495, 999.0], [267.235413, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 196.0374 Da; putative annotation: N/A; putative formula: C9H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run963:scan:1370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333177", "EXTRACTSCAN": "11638", "SCANS": "11638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-3913300000-ed6beb3e0554ad69cdf8"}, "peaks": [[71.013802, 272.0], [73.029404, 48.0], [81.0345, 14.0], [83.013802, 33.0], [85.029503, 85.0], [87.008698, 23.0], [89.024399, 329.0], [95.013901, 25.0], [97.029503, 66.0], [99.008797, 21.0], [101.024399, 284.0], [107.013901, 43.0], [108.021698, 20.0], [109.029602, 35.0], [111.008904, 15.0], [113.024498, 171.0], [119.035004, 209.0], [125.024498, 309.0], [131.035004, 38.0], [135.008896, 386.0], [135.045197, 19.0], [139.0401, 17.0], [143.035095, 69.0], [149.045593, 15.0], [152.011597, 58.0], [153.019394, 73.0], [161.045593, 80.0], [166.027298, 23.0], [167.035095, 195.0], [173.499802, 26.0], [179.034897, 20.0], [179.056198, 208.0], [183.1026, 13.0], [202.078796, 170.0], [202.095993, 38.0], [202.100601, 23.0], [221.066696, 143.0], [245.067093, 12.0], [263.077301, 58.0], [323.098511, 999.0], [459.114899, 366.0], [491.140991, 580.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 129.0435 Da; putative annotation: N/A; putative formula: C6H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "794.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097064_n:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333178", "EXTRACTSCAN": "11639", "SCANS": "11639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-d71cb58509c19365df3d"}, "peaks": [[59.012299, 40.0], [71.012299, 39.0], [87.007301, 28.0], [89.023003, 79.0], [95.765999, 11.0], [96.958801, 212.0], [98.954399, 13.0], [101.0233, 57.0], [113.0233, 51.0], [119.033997, 21.0], [127.402702, 11.0], [128.034103, 999.0], [143.033997, 41.0], [161.044403, 20.0], [169.562302, 10.0], [178.601807, 11.0], [179.055801, 85.0], [221.066895, 37.0], [248.812897, 11.0], [341.110596, 19.0], [383.120605, 76.0], [466.985504, 13.0], [665.221191, 16.0], [760.818481, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 410.1878 Da; putative annotation: N/A; putative formula: C20H30N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_C10:scan:1194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333179", "EXTRACTSCAN": "11640", "SCANS": "11640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0950100000-7c4a4bcf7023cb302c1a"}, "peaks": [[57.975399, 38.0], [90.034897, 175.0], [119.050102, 366.0], [122.007004, 10.0], [134.037399, 215.0], [135.045197, 126.0], [145.029297, 14.0], [149.060501, 123.0], [150.001801, 348.0], [150.013901, 12.0], [174.997101, 999.0], [201.012894, 13.0], [216.102905, 13.0], [235.000397, 784.0], [247.110001, 24.0], [259.108795, 113.0], [274.096588, 53.0], [278.990204, 343.0], [289.118988, 125.0], [306.076996, 10.0], [409.177185, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chlorzoxazone (delta mass: 169.9627 Da; putative annotation: N/A; putative formula: C3H7O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_501:scan:7674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333180", "EXTRACTSCAN": "11641", "SCANS": "11641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-7900000000-0fbf62d589323d8d0f1d"}, "peaks": [[50.002899, 51.0], [69.505699, 30.0], [75.262398, 28.0], [76.018997, 847.0], [86.463402, 32.0], [89.002998, 56.0], [92.251999, 30.0], [94.936501, 40.0], [97.205498, 32.0], [109.184898, 33.0], [132.009201, 999.0], [165.382797, 29.0], [167.985794, 326.0], [179.943802, 30.0], [210.580795, 32.0], [243.538605, 34.0], [290.707397, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 81.5911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333181", "EXTRACTSCAN": "11642", "SCANS": "11642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3509000000-052fe85153ff0c6f0a21"}, "peaks": [[59.012402, 162.0], [66.1241, 14.0], [71.012398, 41.0], [78.957603, 22.0], [80.963799, 34.0], [89.022903, 144.0], [94.923599, 13.0], [101.023003, 45.0], [113.0233, 44.0], [119.033501, 74.0], [131.033493, 13.0], [141.016098, 11.0], [143.033997, 44.0], [145.104706, 26.0], [149.044495, 14.0], [152.995102, 104.0], [153.998001, 14.0], [157.122604, 10.0], [161.0448, 61.0], [179.055603, 264.0], [242.175797, 30.0], [284.266998, 27.0], [340.204193, 14.0], [341.108093, 999.0], [363.091187, 43.0], [386.291504, 75.0], [422.223785, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 287.9521 Da; putative annotation: N/A; putative formula: C9H8N2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.977000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333182", "EXTRACTSCAN": "11643", "SCANS": "11643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9400000000-4982a8e8341f4bb38205"}, "peaks": [[53.052101, 14.0], [54.174301, 15.0], [55.018002, 19.0], [57.0336, 121.0], [59.013, 557.0], [60.016399, 18.0], [61.987499, 87.0], [67.018204, 26.0], [68.994904, 97.0], [71.013199, 608.0], [72.016998, 27.0], [72.992401, 144.0], [73.028503, 24.0], [74.024101, 19.0], [75.008102, 285.0], [78.223396, 16.0], [83.013298, 39.0], [85.028999, 695.0], [87.008301, 220.0], [89.024002, 100.0], [92.083298, 78.0], [93.107803, 17.0], [95.013397, 174.0], [96.960098, 20.0], [99.008598, 236.0], [102.033203, 18.0], [103.003304, 100.0], [106.104301, 18.0], [108.737801, 16.0], [113.024498, 999.0], [114.028099, 36.0], [115.003601, 36.0], [117.019302, 86.0], [129.019806, 34.0], [130.054993, 17.0], [147.549698, 16.0], [175.024704, 285.0], [233.442307, 23.0], [286.944214, 164.0], [308.195312, 24.0], [339.252991, 20.0], [462.971985, 26.0], [463.250214, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 114.0322 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333183", "EXTRACTSCAN": "11644", "SCANS": "11644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9520000000-b07543b78581075f90db"}, "peaks": [[59.012402, 999.0], [71.008797, 37.0], [71.012398, 650.0], [72.991302, 38.0], [73.027901, 71.0], [75.007202, 50.0], [78.957397, 106.0], [85.028198, 173.0], [87.007401, 189.0], [89.0177, 63.0], [89.023003, 850.0], [96.958801, 168.0], [96.968102, 157.0], [97.028, 44.0], [99.007301, 81.0], [99.043701, 106.0], [101.023003, 492.0], [109.028, 86.0], [113.0233, 278.0], [115.039101, 41.0], [119.0336, 189.0], [123.043602, 159.0], [125.023102, 71.0], [126.903801, 38.0], [131.033401, 48.0], [143.033798, 226.0], [143.0448, 141.0], [144.980698, 36.0], [151.039093, 40.0], [163.039093, 52.0], [167.020203, 48.0], [172.975693, 46.0], [173.059799, 118.0], [175.076202, 45.0], [177.032196, 76.0], [190.986603, 74.0], [191.032898, 33.0], [191.070999, 66.0], [195.029602, 79.0], [201.0569, 35.0], [216.906006, 125.0], [219.028595, 37.0], [219.066299, 129.0], [232.997604, 67.0], [235.013794, 107.0], [244.911697, 58.0], [263.015015, 67.0], [263.058807, 116.0], [263.082092, 50.0], [263.113007, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(2-Methoxyethyl)-1H-indole-2-carboxylic acid (delta mass: 48.0044 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_I_MSMS:scan:4364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333184", "EXTRACTSCAN": "11645", "SCANS": "11645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1590000000-e22c6a58f51d238fa4c3"}, "peaks": [[56.540001, 11.0], [60.0172, 10.0], [61.994099, 12.0], [70.029404, 60.0], [78.414703, 13.0], [82.029602, 38.0], [91.055298, 22.0], [92.734596, 11.0], [94.046799, 12.0], [94.057198, 11.0], [94.060303, 15.0], [99.6147, 12.0], [105.169403, 15.0], [107.463501, 16.0], [107.480797, 13.0], [118.033997, 12.0], [118.067001, 26.0], [121.341301, 13.0], [121.448196, 11.0], [123.987, 12.0], [144.602005, 14.0], [147.045898, 78.0], [148.044296, 79.0], [164.072403, 334.0], [171.522003, 11.0], [174.093094, 170.0], [176.429001, 26.0], [176.436707, 26.0], [176.445694, 20.0], [176.455902, 16.0], [176.464493, 12.0], [179.8479, 14.0], [184.380707, 14.0], [203.602997, 12.0], [216.022598, 13.0], [218.065704, 19.0], [218.083099, 999.0], [219.846298, 153.0], [222.113403, 22.0], [226.9991, 11.0], [248.091599, 13.0], [266.086792, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 187.0483 Da; putative annotation: N/A; putative formula: C7H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C8:scan:841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333185", "EXTRACTSCAN": "11646", "SCANS": "11646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-0e0166fdddc972e25597"}, "peaks": [[54.8311, 51.0], [56.611198, 54.0], [57.5886, 51.0], [59.0131, 277.0], [59.606602, 50.0], [59.673, 51.0], [60.007, 55.0], [62.648899, 55.0], [65.797096, 51.0], [71.013397, 549.0], [81.034401, 67.0], [85.029602, 100.0], [89.0242, 999.0], [101.0243, 195.0], [108.926201, 74.0], [113.0243, 151.0], [118.296303, 62.0], [125.024696, 442.0], [131.035202, 221.0], [149.045502, 131.0], [293.088287, 123.0], [297.12851, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "818.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_3:scan:6005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333186", "EXTRACTSCAN": "11647", "SCANS": "11647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019100400-6c3976e8e1037bcdf6bc"}, "peaks": [[202.078796, 18.0], [259.243286, 50.0], [269.24881, 35.0], [281.24881, 74.0], [303.233307, 999.0], [304.236511, 11.0], [446.304291, 45.0], [464.314911, 148.0], [750.543518, 422.0], [751.548218, 13.0], [758.569885, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 199.0482 Da; putative annotation: N/A; putative formula: C8H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:3_test:scan:3160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333187", "EXTRACTSCAN": "11648", "SCANS": "11648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9103000000-88dc47e8b37966500e46"}, "peaks": [[78.959503, 999.0], [96.970497, 101.0], [133.015793, 27.0], [150.041595, 89.0], [176.9944, 15.0], [195.005005, 44.0], [346.056091, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 276.0302 Da; putative annotation: N/A; putative formula: C2H8N6O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_508:scan:7482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333188", "EXTRACTSCAN": "11649", "SCANS": "11649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-4930000000-96535a6da28668abb93e"}, "peaks": [[51.552601, 35.0], [55.321499, 34.0], [66.643303, 36.0], [69.034203, 278.0], [71.049797, 445.0], [84.631599, 39.0], [85.718803, 38.0], [85.9646, 40.0], [96.789398, 36.0], [99.388702, 42.0], [117.472801, 36.0], [121.029503, 322.0], [134.037292, 86.0], [147.009003, 68.0], [149.097305, 142.0], [151.571701, 43.0], [155.985901, 999.0], [177.092102, 156.0], [199.975494, 63.0], [221.081802, 682.0], [265.104004, 37.0], [275.022797, 125.0], [433.794312, 39.0], [439.698914, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 128.0618 Da; putative annotation: N/A; putative formula: C4H9N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333189", "EXTRACTSCAN": "11650", "SCANS": "11650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2921000000-cb0ee867b54c02c994b6"}, "peaks": [[52.688301, 40.0], [57.0448, 51.0], [59.806499, 53.0], [62.159401, 40.0], [66.406502, 41.0], [69.497902, 46.0], [72.285004, 48.0], [75.6576, 48.0], [76.344597, 40.0], [77.361099, 48.0], [79.177101, 48.0], [88.986702, 50.0], [91.391602, 47.0], [94.426003, 43.0], [102.216904, 47.0], [113.399101, 42.0], [117.048203, 333.0], [127.050102, 52.0], [131.063995, 437.0], [140.340302, 55.0], [161.038193, 55.0], [175.053802, 999.0], [190.019501, 47.0], [199.587402, 57.0], [217.270798, 109.0], [217.281097, 57.0], [243.082703, 98.0], [244.420303, 49.0], [259.122498, 184.0], [262.086487, 81.0], [303.112488, 174.0], [303.502686, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 106.0264 Da; putative annotation: N/A; putative formula: C3H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Final:scan:508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333190", "EXTRACTSCAN": "11651", "SCANS": "11651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2920000000-12a4de3ed3bcecec3f16"}, "peaks": [[59.013199, 94.0], [71.013397, 64.0], [73.029099, 12.0], [75.008301, 52.0], [85.029198, 32.0], [87.008499, 15.0], [89.0242, 119.0], [99.008598, 15.0], [101.0243, 115.0], [105.019302, 67.0], [113.024498, 49.0], [117.019402, 12.0], [119.035004, 59.0], [125.0009, 22.0], [143.035004, 11.0], [161.045502, 41.0], [179.056107, 14.0], [185.021896, 22.0], [191.056107, 999.0], [192.059494, 91.0], [237.061295, 14.0], [253.092804, 234.0], [297.082489, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methylquinolin-4-ol (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:2:scan:1631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333191", "EXTRACTSCAN": "11652", "SCANS": "11652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-016e579e53436b597568"}, "peaks": [[117.033798, 34.0], [118.029297, 15.0], [143.049606, 27.0], [158.060501, 999.0], [160.076401, 28.0], [161.060104, 47.0], [170.060699, 223.0], [188.071304, 123.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 488.3493 Da; putative annotation: N/A; putative formula: C24H49N4O4P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333192", "EXTRACTSCAN": "11653", "SCANS": "11653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9700000000-c65136a6ceca7203204c"}, "peaks": [[55.017399, 79.0], [57.033001, 40.0], [57.5378, 18.0], [58.004799, 26.0], [59.012501, 403.0], [62.621101, 17.0], [71.012398, 862.0], [72.991501, 58.0], [73.028099, 315.0], [80.751701, 18.0], [83.012497, 198.0], [85.028, 451.0], [85.999397, 31.0], [87.007103, 54.0], [89.023003, 208.0], [91.798698, 138.0], [92.232498, 18.0], [95.012199, 74.0], [99.007202, 136.0], [101.023003, 999.0], [102.005402, 19.0], [102.0364, 23.0], [102.810097, 20.0], [110.973999, 57.0], [113.0158, 34.0], [113.023102, 435.0], [116.927399, 30.0], [119.033302, 45.0], [124.415802, 20.0], [125.023003, 40.0], [126.903503, 37.0], [129.017899, 47.0], [135.0439, 229.0], [136.047195, 30.0], [143.0336, 31.0], [159.029007, 102.0], [161.023407, 112.0], [161.044296, 254.0], [179.034103, 70.0], [197.045197, 23.0], [230.019394, 25.0], [325.477386, 20.0], [366.023712, 21.0], [408.035889, 20.0], [408.229187, 23.0], [408.839691, 19.0], [443.352814, 29.0], [487.346985, 28.0], [605.405884, 40.0], [649.374084, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 143.0366 Da; putative annotation: N/A; putative formula: C9H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333193", "EXTRACTSCAN": "11654", "SCANS": "11654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw3-4902000000-96d49c05f6373c3dfbd0"}, "peaks": [[55.017601, 42.0], [57.033199, 36.0], [58.004501, 12.0], [59.009499, 11.0], [59.012501, 371.0], [71.008499, 11.0], [71.012497, 241.0], [72.991699, 20.0], [73.028099, 209.0], [83.012398, 129.0], [85.028099, 278.0], [85.999397, 12.0], [87.007202, 24.0], [89.023102, 50.0], [91.797401, 11.0], [95.012199, 17.0], [96.991501, 12.0], [99.007401, 73.0], [101.023003, 999.0], [113.023102, 162.0], [116.049202, 496.0], [143.033997, 13.0], [144.0448, 31.0], [160.039307, 614.0], [161.023605, 38.0], [161.044296, 31.0], [193.070801, 574.0], [244.060196, 15.0], [304.082703, 26.0], [336.108612, 742.0], [336.139587, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM823251 Monoethyl phthalate|2-ethoxycarbonylbenzoic acid (delta mass: 118.028 Da; putative annotation: N/A; putative formula: C5H2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333194", "EXTRACTSCAN": "11655", "SCANS": "11655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kg-1900000000-d107b119f03eb9473f6c"}, "peaks": [[55.019199, 23.0], [59.013901, 11.0], [71.014099, 17.0], [73.0298, 79.0], [87.009102, 243.0], [89.024696, 49.0], [99.009003, 23.0], [117.019897, 456.0], [117.034798, 29.0], [119.050797, 122.0], [131.035599, 13.0], [134.037903, 396.0], [135.031006, 19.0], [135.045898, 73.0], [147.030594, 20.0], [149.046494, 520.0], [149.061401, 95.0], [161.024994, 13.0], [163.040802, 320.0], [165.041, 60.0], [175.040298, 19.0], [178.028107, 44.0], [179.035904, 102.0], [193.051498, 999.0], [311.077087, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 171.1274 Da; putative annotation: N/A; putative formula: C9H17NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333195", "EXTRACTSCAN": "11656", "SCANS": "11656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-6901000000-c505225e0cdfae6797f7"}, "peaks": [[59.014099, 762.0], [71.014198, 343.0], [85.0299, 55.0], [89.024803, 473.0], [101.025002, 441.0], [113.024597, 214.0], [114.093002, 83.0], [119.0355, 211.0], [169.088699, 47.0], [170.119003, 82.0], [171.017807, 44.0], [188.130096, 999.0], [217.968506, 77.0], [257.98291, 42.0], [286.898987, 50.0], [350.186615, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 338.0998 Da; putative annotation: N/A; putative formula: C13H20N6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:2184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333196", "EXTRACTSCAN": "11657", "SCANS": "11657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01sc-2902000000-e75dc6f2fec6dced602d"}, "peaks": [[59.0103, 23.0], [59.013199, 331.0], [59.702702, 11.0], [71.013298, 35.0], [73.029404, 12.0], [79.9571, 19.0], [85.029503, 13.0], [87.415901, 12.0], [91.220703, 12.0], [94.943901, 11.0], [94.980698, 506.0], [95.050003, 30.0], [101.024101, 12.0], [107.050201, 17.0], [109.029503, 173.0], [109.065697, 102.0], [113.0243, 13.0], [119.050301, 86.0], [121.029503, 188.0], [122.0373, 18.0], [123.045303, 15.0], [131.858994, 13.0], [132.021805, 73.0], [133.029602, 21.0], [134.037399, 184.0], [134.879395, 11.0], [135.045197, 166.0], [137.025604, 14.0], [137.060806, 583.0], [149.060806, 16.0], [157.954193, 15.0], [160.016602, 683.0], [161.024796, 52.0], [175.039993, 655.0], [178.026703, 14.0], [181.050598, 999.0], [185.426697, 12.0], [193.050293, 62.0], [248.5345, 12.0], [298.782715, 13.0], [337.092804, 674.0], [343.103912, 358.0], [354.124695, 12.0], [464.80249, 14.0], [519.151001, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 630.381 Da; putative annotation: (3.beta.,5.Xi.,9.Xi.,18.Xi.)-23,28-Dihydroxy-28-oxoolean-12-en-3-yl .beta.-D-glucopyranosiduronic acid; putative formula: C36H54O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333197", "EXTRACTSCAN": "11658", "SCANS": "11658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ntc-9822000020-a87e13e1e4e8b35d3731"}, "peaks": [[59.013802, 229.0], [65.530899, 92.0], [71.013802, 414.0], [72.993103, 275.0], [75.008904, 259.0], [85.029701, 450.0], [87.008797, 123.0], [89.024597, 117.0], [90.981102, 104.0], [95.014099, 146.0], [99.008904, 162.0], [103.0037, 117.0], [106.271698, 103.0], [113.024498, 999.0], [114.086502, 96.0], [135.330704, 103.0], [175.024902, 227.0], [193.035904, 523.0], [198.169693, 111.0], [217.254196, 207.0], [217.266495, 221.0], [239.762695, 106.0], [283.7724, 102.0], [351.057098, 648.0], [418.878387, 104.0], [422.030487, 104.0], [558.658386, 100.0], [760.327393, 115.0], [776.640625, 106.0], [805.407471, 671.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 130.0639 Da; putative annotation: N/A; putative formula: C7H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_11_st2a_Amb_0h_5ul_ddms2:scan:2094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333198", "EXTRACTSCAN": "11659", "SCANS": "11659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-9711000000-8329c03429abe188ad74"}, "peaks": [[53.734501, 85.0], [56.979401, 181.0], [57.0336, 92.0], [59.012798, 999.0], [59.013699, 89.0], [61.9874, 180.0], [64.133202, 98.0], [71.012901, 903.0], [71.014, 92.0], [72.811897, 118.0], [73.028603, 285.0], [74.989998, 219.0], [77.8209, 101.0], [78.241402, 105.0], [83.013, 146.0], [83.801399, 100.0], [85.028702, 285.0], [88.356903, 100.0], [89.023499, 294.0], [89.240097, 97.0], [92.059799, 114.0], [97.1334, 86.0], [99.183998, 98.0], [101.023499, 654.0], [103.0215, 974.0], [107.892601, 88.0], [108.715202, 90.0], [113.023598, 469.0], [113.057297, 110.0], [115.171097, 109.0], [116.403801, 94.0], [119.033997, 113.0], [123.414001, 99.0], [129.000702, 285.0], [130.452606, 96.0], [147.080902, 110.0], [161.044907, 393.0], [178.977493, 137.0], [206.319901, 99.0], [208.477203, 114.0], [218.521301, 157.0], [234.587997, 98.0], [277.849487, 102.0], [296.595612, 124.0], [309.064789, 481.0], [309.119202, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 129.0425 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_39_Col_FR_3h_5ul_ddms2:scan:3894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333199", "EXTRACTSCAN": "11660", "SCANS": "11660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-964a2b7dbd5900bd2575"}, "peaks": [[102.987503, 22.0], [118.964996, 18.0], [130.982407, 41.0], [131.036407, 24.0], [132.044296, 227.0], [146.960098, 56.0], [148.039307, 24.0], [158.023697, 50.0], [158.977493, 36.0], [160.039307, 999.0], [174.9552, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isosilybin B (delta mass: 964.2319 Da; putative annotation: N/A; putative formula: C37H52N6O16S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1445.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_BE4_01_3270:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333200", "EXTRACTSCAN": "11661", "SCANS": "11661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0201900000-500f898a773f3ac2d293"}, "peaks": [[125.023804, 127.0], [151.002106, 33.0], [152.011093, 70.0], [161.061401, 10.0], [165.018799, 11.0], [178.9991, 87.0], [179.071594, 20.0], [180.007507, 19.0], [181.0103, 14.0], [255.0298, 14.0], [257.045105, 31.0], [258.053711, 11.0], [273.040802, 34.0], [274.045013, 12.0], [283.023193, 22.0], [284.036102, 15.0], [301.03479, 201.0], [302.041107, 23.0], [435.10791, 20.0], [451.105499, 15.0], [453.119202, 69.0], [454.116089, 12.0], [463.105499, 38.0], [481.114807, 999.0], [482.115814, 185.0], [483.118713, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 42.9955 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C3:scan:605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333201", "EXTRACTSCAN": "11662", "SCANS": "11662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-6900000000-01bebcf455e774d0aec1"}, "peaks": [[65.003197, 16.0], [65.039597, 122.0], [66.0065, 20.0], [66.042999, 325.0], [66.0466, 11.0], [67.015404, 11.0], [67.018898, 181.0], [68.022202, 216.0], [91.0196, 36.0], [92.022903, 221.0], [109.030701, 171.0], [110.034103, 999.0], [136.013107, 351.0], [136.023895, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 136.0623 Da; putative annotation: N/A; putative formula: C3H4N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL32:scan:793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333202", "EXTRACTSCAN": "11663", "SCANS": "11663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0910000000-9539711e43dddd00511c"}, "peaks": [[59.013401, 37.0], [61.988602, 54.0], [68.996201, 66.0], [77.038803, 20.0], [91.055099, 16.0], [96.008301, 45.0], [98.025101, 11.0], [99.053703, 11.0], [107.039497, 33.0], [108.045898, 83.0], [111.019096, 12.0], [112.986099, 46.0], [113.038101, 18.0], [120.046097, 19.0], [121.052902, 123.0], [122.061302, 317.0], [124.040901, 35.0], [125.0364, 19.0], [131.049698, 13.0], [135.031494, 113.0], [136.038406, 20.0], [137.036102, 30.0], [138.055893, 302.0], [147.057907, 14.0], [148.042297, 21.0], [150.055801, 999.0], [153.0681, 74.0], [166.050095, 199.0], [168.040604, 22.0], [168.066696, 600.0], [172.036697, 22.0], [178.056595, 65.0], [181.049103, 31.0], [182.092194, 31.0], [183.061401, 54.0], [184.055801, 16.0], [185.044205, 23.0], [196.072296, 108.0], [201.071899, 73.0], [226.065201, 39.0], [227.050293, 26.0], [244.075699, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 638.8411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333203", "EXTRACTSCAN": "11664", "SCANS": "11664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7o-2659400200-6104527d68b3bf07b96a"}, "peaks": [[71.012497, 58.0], [78.484703, 30.0], [78.957703, 228.0], [89.023102, 299.0], [90.0261, 38.0], [92.095901, 39.0], [101.023102, 208.0], [113.022903, 58.0], [116.9711, 37.0], [119.033699, 131.0], [141.015396, 357.0], [143.034195, 50.0], [152.994507, 334.0], [163.658493, 31.0], [179.055695, 292.0], [191.874298, 30.0], [196.1129, 31.0], [216.083603, 29.0], [255.2341, 138.0], [279.232513, 56.0], [281.248505, 419.0], [282.253113, 57.0], [283.242889, 44.0], [283.263306, 385.0], [284.267487, 69.0], [303.232697, 392.0], [304.236694, 115.0], [327.231995, 245.0], [328.237, 121.0], [331.264313, 40.0], [341.108887, 999.0], [342.111786, 166.0], [343.113312, 30.0], [380.845001, 35.0], [417.240906, 120.0], [419.256805, 406.0], [420.260406, 134.0], [437.266693, 176.0], [438.270111, 47.0], [439.224609, 38.0], [463.224487, 34.0], [549.357117, 39.0], [550.359985, 66.0], [723.494019, 33.0], [747.499512, 208.0], [748.49823, 187.0], [749.509277, 35.0], [795.57428, 35.0], [834.526672, 53.0], [925.990784, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 372.178 Da; putative annotation: N/A; putative formula: C18H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:10643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333204", "EXTRACTSCAN": "11665", "SCANS": "11665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fml-2963000000-92f2fb1b5d9101a5994a"}, "peaks": [[59.0131, 66.0], [66.618103, 31.0], [70.292503, 33.0], [72.975601, 32.0], [73.0289, 122.0], [83.049698, 70.0], [93.034302, 328.0], [99.008499, 49.0], [99.0448, 34.0], [109.029198, 36.0], [111.045097, 298.0], [112.985603, 68.0], [114.004799, 36.0], [125.023903, 34.0], [137.024399, 87.0], [151.003098, 43.0], [151.049103, 32.0], [153.7052, 33.0], [155.035004, 160.0], [165.128403, 302.0], [166.1315, 47.0], [169.013901, 62.0], [173.045303, 999.0], [174.048599, 99.0], [183.138901, 462.0], [184.142105, 73.0], [204.841095, 37.0], [207.138596, 51.0], [221.154694, 68.0], [227.128693, 573.0], [228.132401, 114.0], [232.251999, 32.0], [249.149597, 44.0], [251.128799, 159.0], [255.030594, 42.0], [265.144409, 86.0], [269.138794, 36.0], [271.024994, 125.0], [275.129211, 72.0], [279.838715, 36.0], [293.139496, 388.0], [294.141907, 68.0], [300.027313, 508.0], [300.999298, 54.0], [301.03479, 190.0], [320.490387, 35.0], [371.170685, 97.0], [385.045593, 42.0], [390.526001, 47.0], [539.625671, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 186.1054 Da; putative annotation: N/A; putative formula: C6H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_D12:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333205", "EXTRACTSCAN": "11666", "SCANS": "11666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-f864c083bbe8268014c7"}, "peaks": [[59.0131, 38.0], [71.013397, 210.0], [73.029099, 89.0], [81.665199, 10.0], [83.013496, 11.0], [85.029198, 78.0], [89.024101, 22.0], [90.2714, 12.0], [95.013603, 13.0], [97.029297, 11.0], [99.0084, 31.0], [101.0243, 155.0], [113.024597, 116.0], [125.0243, 16.0], [143.035095, 20.0], [152.975601, 10.0], [159.0298, 32.0], [161.0457, 254.0], [165.091995, 999.0], [167.918594, 12.0], [301.16571, 18.0], [327.145813, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 514.2567 Da; putative annotation: N/A; putative formula: C29H38O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333206", "EXTRACTSCAN": "11667", "SCANS": "11667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h09-5921000000-b5c25635ace43b324e4b"}, "peaks": [[50.700802, 82.0], [54.9114, 84.0], [57.795898, 88.0], [59.012901, 475.0], [60.0793, 82.0], [62.0494, 79.0], [62.1703, 79.0], [71.012703, 425.0], [73.028198, 114.0], [87.007698, 82.0], [89.023399, 594.0], [97.0289, 146.0], [99.007698, 107.0], [101.023399, 731.0], [104.601303, 85.0], [110.7966, 77.0], [113.023598, 549.0], [119.033997, 342.0], [125.024002, 124.0], [128.034302, 999.0], [143.034195, 258.0], [161.044907, 604.0], [179.055298, 454.0], [207.087708, 310.0], [221.067307, 161.0], [239.067093, 516.0], [306.19809, 176.0], [338.172302, 96.0], [369.139893, 368.0], [531.192871, 257.0], [693.316223, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 382.1157 Da; putative annotation: N/A; putative formula: C12H22N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:8425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333207", "EXTRACTSCAN": "11668", "SCANS": "11668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-3809000000-bbef4fd9257307f9c94d"}, "peaks": [[52.1455, 37.0], [52.230999, 31.0], [53.206001, 30.0], [55.441502, 28.0], [56.9268, 28.0], [57.033798, 49.0], [62.399899, 38.0], [63.4814, 32.0], [71.223503, 35.0], [72.142998, 42.0], [74.6586, 34.0], [75.685204, 33.0], [87.432999, 34.0], [91.9133, 74.0], [121.029404, 135.0], [127.372597, 38.0], [135.873398, 41.0], [145.871201, 42.0], [146.263199, 36.0], [165.055496, 679.0], [178.4599, 39.0], [179.071304, 247.0], [189.779099, 36.0], [322.033112, 58.0], [334.404205, 43.0], [343.015198, 44.0], [345.133789, 999.0], [346.137207, 144.0], [353.179688, 41.0], [383.083008, 45.0], [461.84201, 49.0], [494.854401, 40.0], [507.227295, 44.0], [560.770874, 44.0], [591.775696, 43.0], [641.613708, 42.0], [648.184387, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Probenecid (delta mass: 312.0068 Da; putative annotation: N/A; putative formula: C20H8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:1179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333208", "EXTRACTSCAN": "11669", "SCANS": "11669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1980000000-fede2d5a1e983493157f"}, "peaks": [[59.013401, 12.0], [63.9618, 19.0], [64.969704, 58.0], [71.013199, 23.0], [72.9925, 21.0], [73.028801, 13.0], [85.029099, 87.0], [95.013603, 10.0], [97.523697, 11.0], [108.888702, 10.0], [112.151802, 10.0], [113.024597, 409.0], [113.032303, 17.0], [131.035095, 42.0], [141.001907, 253.0], [164.074799, 14.0], [175.024994, 235.0], [176.028702, 11.0], [198.059601, 256.0], [212.589996, 10.0], [240.107498, 45.0], [265.102814, 11.0], [284.096313, 999.0], [285.099915, 64.0], [298.112, 105.0], [352.083588, 85.0], [419.094208, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP016512 Ala-Phe|(2S)-2-[[(2S)-2-azaniumylpropanoyl]amino]-3-phenylpropanoate (delta mass: 35.9812 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333209", "EXTRACTSCAN": "11670", "SCANS": "11670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9020000000-4e7fb0dd9d3550b79a5f"}, "peaks": [[70.028999, 20.0], [70.029198, 39.0], [70.029503, 56.0], [70.0298, 51.0], [70.030098, 31.0], [72.008797, 24.0], [72.009102, 25.0], [80.916603, 16.0], [80.916901, 20.0], [87.054901, 48.0], [87.055298, 183.0], [87.055702, 490.0], [87.056099, 821.0], [87.056396, 999.0], [87.056801, 737.0], [87.057198, 416.0], [87.057602, 133.0], [87.057999, 38.0], [88.0392, 34.0], [88.039597, 111.0], [88.040001, 206.0], [88.040398, 292.0], [88.040703, 255.0], [88.0411, 155.0], [88.041496, 63.0], [88.041901, 17.0], [99.055496, 16.0], [99.056, 30.0], [99.056396, 41.0], [99.0569, 33.0], [99.057404, 19.0], [147.043304, 24.0], [147.044098, 48.0], [147.044907, 73.0], [147.045807, 74.0], [147.0466, 48.0], [147.047501, 24.0], [164.070404, 19.0], [164.071396, 29.0], [164.072403, 27.0], [164.073395, 16.0], [235.102402, 22.0], [235.104202, 88.0], [235.105896, 228.0], [235.107605, 379.0], [235.109299, 449.0], [235.110992, 324.0], [235.112701, 180.0], [235.114395, 57.0], [235.116104, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 130.0153 Da; putative annotation: N/A; putative formula: CH3N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:3707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333210", "EXTRACTSCAN": "11671", "SCANS": "11671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-1930000000-4754c3f3e90c48e88b61"}, "peaks": [[59.013599, 153.0], [66.034798, 12.0], [68.444, 11.0], [69.034401, 25.0], [71.013802, 54.0], [71.598602, 11.0], [81.0345, 25.0], [91.039597, 12.0], [94.029701, 85.0], [95.013397, 15.0], [95.032997, 64.0], [96.009399, 14.0], [97.029198, 29.0], [109.029099, 22.0], [109.065903, 17.0], [111.045303, 16.0], [115.039902, 79.0], [117.0159, 12.0], [119.050102, 27.0], [119.386398, 12.0], [121.029602, 13.0], [121.065804, 32.0], [123.045303, 40.0], [124.0308, 12.0], [124.040298, 821.0], [124.0495, 28.0], [125.0438, 999.0], [137.080307, 12.0], [139.039993, 75.0], [139.076797, 12.0], [149.060699, 223.0], [153.055801, 11.0], [163.039597, 78.0], [166.518097, 11.0], [167.071106, 59.0], [181.050095, 99.0], [193.050995, 28.0], [193.069199, 19.0], [193.086105, 16.0], [196.060898, 15.0], [210.077393, 17.0], [211.061295, 170.0], [211.080902, 178.0], [224.952606, 13.0], [225.039703, 67.0], [237.059601, 38.0], [255.048599, 379.0], [255.071899, 152.0], [255.091293, 25.0], [255.233795, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 295.0722 Da; putative annotation: N/A; putative formula: C12H14N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333211", "EXTRACTSCAN": "11672", "SCANS": "11672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-9650000000-0aac3fb75c964e9f8196"}, "peaks": [[50.091702, 59.0], [50.2621, 58.0], [58.0061, 64.0], [59.014, 499.0], [60.0172, 56.0], [60.055199, 50.0], [65.796898, 56.0], [71.013901, 507.0], [72.009201, 73.0], [72.017197, 82.0], [72.9935, 95.0], [74.024902, 172.0], [75.028503, 62.0], [85.0298, 59.0], [89.024696, 490.0], [90.027702, 86.0], [94.957497, 57.0], [101.024696, 198.0], [108.1091, 55.0], [113.024597, 115.0], [114.028801, 74.0], [114.578201, 52.0], [116.050598, 480.0], [116.914101, 57.0], [117.054199, 422.0], [119.035004, 119.0], [142.066696, 106.0], [143.036301, 62.0], [143.070007, 154.0], [186.188904, 57.0], [203.070206, 490.0], [204.070404, 999.0], [216.266693, 113.0], [304.819489, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00189 PE 38:7 (delta mass: 761.4992 Da; putative annotation: N/A; putative formula: C46H63N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1521.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S07:scan:3319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333212", "EXTRACTSCAN": "11673", "SCANS": "11673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0041000900-4e9cc8edb53b3f8d9439"}, "peaks": [[140.0121, 36.0], [196.038498, 29.0], [229.196503, 20.0], [253.217499, 383.0], [254.2202, 14.0], [283.243713, 102.0], [327.233704, 178.0], [450.262299, 35.0], [760.49353, 999.0], [761.495178, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 434.3246 Da; putative annotation: N/A; putative formula: C18H43N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:3716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333213", "EXTRACTSCAN": "11674", "SCANS": "11674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nml-9402000000-b9d21e11a21c68b71a3c"}, "peaks": [[55.0182, 109.0], [59.0131, 999.0], [66.929703, 79.0], [68.0093, 87.0], [71.013298, 558.0], [73.0289, 200.0], [76.799202, 93.0], [78.368202, 203.0], [78.372803, 225.0], [79.581299, 97.0], [85.029099, 252.0], [89.024101, 350.0], [91.039803, 821.0], [91.919502, 95.0], [101.0243, 899.0], [108.5205, 89.0], [113.024498, 343.0], [161.045593, 395.0], [166.991302, 90.0], [177.9944, 107.0], [287.968597, 108.0], [303.963287, 103.0], [313.451508, 177.0], [313.490295, 606.0], [340.046509, 94.0], [371.813995, 96.0], [405.322388, 126.0], [567.374023, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 146.0583 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:pool_neg:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333214", "EXTRACTSCAN": "11675", "SCANS": "11675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1901000000-62f6de01958d70343525"}, "peaks": [[50.5569, 26.0], [54.310902, 20.0], [54.564301, 20.0], [60.239601, 22.0], [60.402699, 22.0], [61.2402, 22.0], [66.097099, 26.0], [68.995003, 87.0], [74.375603, 23.0], [78.274101, 28.0], [78.278603, 106.0], [79.298203, 23.0], [82.875603, 24.0], [87.008202, 55.0], [90.933296, 29.0], [102.948799, 89.0], [106.906303, 29.0], [112.985298, 138.0], [116.071899, 29.0], [123.008797, 221.0], [125.566803, 25.0], [130.087601, 65.0], [136.9888, 27.0], [137.024307, 52.0], [138.032394, 325.0], [146.938599, 47.0], [153.055695, 199.0], [166.998398, 78.0], [182.022003, 267.0], [197.045502, 999.0], [224.103897, 26.0], [280.204712, 25.0], [313.089905, 104.0], [313.130615, 81.0], [315.101715, 37.0], [326.174988, 32.0], [343.102112, 90.0], [343.199005, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 80.1218 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333215", "EXTRACTSCAN": "11676", "SCANS": "11676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-d53e093f1bea0f4dbfa5"}, "peaks": [[79.956001, 57.0], [134.021103, 24.0], [160.039398, 16.0], [162.054703, 999.0], [242.011002, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 2.0881 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No5_EtOH_66_1_749_sub:scan:3744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333216", "EXTRACTSCAN": "11677", "SCANS": "11677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0619000000-3bc06842184e8c709588"}, "peaks": [[46.5947, 15.0], [80.968399, 19.0], [90.241898, 20.0], [119.052902, 28.0], [121.033203, 21.0], [123.294502, 17.0], [138.445099, 17.0], [139.027298, 16.0], [153.026901, 50.0], [158.977203, 17.0], [159.4646, 25.0], [161.886993, 39.0], [163.869507, 18.0], [168.065506, 24.0], [177.136002, 23.0], [182.8461, 24.0], [183.017197, 737.0], [183.083603, 53.0], [183.119293, 17.0], [184.026993, 80.0], [184.068893, 32.0], [184.092804, 24.0], [185.023804, 17.0], [186.021393, 25.0], [187.943298, 16.0], [197.042603, 49.0], [202.037994, 19.0], [211.047897, 19.0], [216.018402, 34.0], [216.063797, 32.0], [225.066299, 25.0], [226.039398, 32.0], [238.589798, 19.0], [256.048004, 19.0], [268.433105, 44.0], [273.675903, 17.0], [304.935699, 22.0], [305.32019, 19.0], [309.183014, 19.0], [312.989685, 29.0], [325.118713, 24.0], [325.194702, 999.0], [325.271606, 134.0], [325.405396, 20.0], [325.509491, 16.0], [326.195007, 378.0], [326.237305, 31.0], [326.276215, 66.0], [326.329315, 21.0], [327.194885, 68.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOATE\"\" (delta mass: 339.1031 Da; putative annotation: N/A; putative formula: C12H26N3PS3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RM_GW-9591-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run996:scan:2582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333217", "EXTRACTSCAN": "11678", "SCANS": "11678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lk9-0903000000-53115fa68d675a80ae31"}, "peaks": [[59.013199, 102.0], [68.997704, 38.0], [71.013298, 94.0], [72.016701, 21.0], [72.953003, 24.0], [73.029198, 31.0], [80.916298, 21.0], [85.029297, 40.0], [93.034401, 83.0], [94.037804, 25.0], [97.029297, 33.0], [101.024399, 60.0], [103.040001, 22.0], [108.021698, 215.0], [109.029602, 999.0], [110.032799, 332.0], [121.029503, 277.0], [122.032303, 165.0], [122.364502, 23.0], [123.008301, 25.0], [123.045097, 554.0], [124.048401, 324.0], [125.0243, 58.0], [134.037201, 147.0], [135.040695, 53.0], [151.039993, 40.0], [152.011703, 153.0], [153.019501, 757.0], [154.022598, 290.0], [163.061096, 51.0], [164.064697, 31.0], [193.050003, 32.0], [194.054306, 30.0], [208.0065, 22.0], [243.388397, 20.0], [267.868988, 23.0], [297.060486, 48.0], [298.064911, 100.0], [307.104889, 50.0], [308.10791, 100.0], [315.072205, 688.0], [316.075195, 833.0], [336.839111, 24.0], [492.123505, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 368.3461 Da; putative annotation: N/A; putative formula: C24H48S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333218", "EXTRACTSCAN": "11679", "SCANS": "11679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4910000000-d01a1e16c5781abd4c38"}, "peaks": [[55.0191, 46.0], [58.029999, 47.0], [59.014, 635.0], [61.988499, 19.0], [71.014, 106.0], [82.030197, 21.0], [83.014099, 80.0], [84.045799, 11.0], [86.024803, 11.0], [89.024597, 211.0], [100.040703, 999.0], [101.024696, 403.0], [112.040703, 268.0], [119.035301, 687.0], [128.035706, 96.0], [142.051407, 119.0], [154.051407, 20.0], [160.062195, 56.0], [202.072693, 266.0], [220.083298, 49.0], [588.300171, 11.0], [588.427612, 211.0], [588.483826, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 190.1003 Da; putative annotation: N/A; putative formula: C5H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC72:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333219", "EXTRACTSCAN": "11680", "SCANS": "11680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-8922000000-34fba398532d48a4bffd"}, "peaks": [[56.5243, 78.0], [57.575298, 85.0], [59.012299, 531.0], [59.139801, 79.0], [61.217899, 83.0], [71.012398, 150.0], [72.991402, 892.0], [73.183098, 100.0], [82.003899, 102.0], [85.027802, 238.0], [89.022903, 171.0], [91.903198, 178.0], [92.926399, 179.0], [101.022903, 186.0], [103.002098, 195.0], [113.023003, 905.0], [118.370499, 104.0], [139.496506, 111.0], [150.046494, 96.0], [160.8414, 371.0], [170.838898, 112.0], [193.034897, 999.0], [263.998596, 192.0], [264.830597, 352.0], [265.001404, 197.0], [265.997192, 232.0], [340.036102, 120.0], [383.136292, 614.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 173.9611 Da; putative annotation: N/A; putative formula: C5H2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_28_EMR_04_N-4_EV_Hilic_neg-EMR_04_N-4_EV:scan:2230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333220", "EXTRACTSCAN": "11681", "SCANS": "11681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-7489e6bf89a5736cae2f"}, "peaks": [[127.051804, 45.0], [140.084305, 98.0], [158.088699, 35.0], [184.071594, 132.0], [185.063202, 29.0], [201.089798, 66.0], [201.456299, 30.0], [202.083893, 999.0], [202.931198, 18.0], [243.8349, 33.0], [261.846313, 27.0], [279.856689, 42.0], [357.858307, 12.0], [376.161011, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Alanine, N-[2-(2-pyridinyl)-6-(1,2,4,5-tetrahydro-3H-3-benzazepin-3-yl)-4-pyrimidinyl]- (delta mass: 262.1279 Da; putative annotation: N/A; putative formula: C9H18N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "650.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P2:scan:17883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333221", "EXTRACTSCAN": "11682", "SCANS": "11682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0012091000-499c5a683d25470dfd06"}, "peaks": [[216.758896, 377.0], [255.024002, 224.0], [388.180389, 897.0], [537.253784, 999.0], [547.013794, 805.0], [578.299011, 989.0], [579.289124, 642.0], [632.190186, 632.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 156.0322 Da; putative annotation: N/A; putative formula: C9H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:8540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333222", "EXTRACTSCAN": "11683", "SCANS": "11683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6902000000-ae19fcf4a2777960dfa1"}, "peaks": [[57.0331, 50.0], [59.012402, 380.0], [68.248199, 28.0], [71.012199, 146.0], [73.027901, 106.0], [75.007103, 143.0], [78.479103, 28.0], [85.028, 463.0], [87.007202, 85.0], [89.022598, 110.0], [95.012199, 162.0], [99.007202, 192.0], [100.901199, 55.0], [103.001801, 66.0], [106.998596, 34.0], [113.022598, 999.0], [115.001404, 49.0], [117.017502, 100.0], [124.005402, 161.0], [129.017593, 79.0], [137.022293, 38.0], [146.9104, 33.0], [152.993607, 72.0], [155.024994, 638.0], [157.013, 36.0], [175.0233, 198.0], [207.431503, 35.0], [227.142395, 129.0], [249.109802, 48.0], [273.166199, 36.0], [290.447693, 31.0], [313.179291, 184.0], [330.759888, 156.0], [331.056396, 196.0], [331.105408, 43.0], [331.184998, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 104.0474 Da; putative annotation: N/A; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333223", "EXTRACTSCAN": "11684", "SCANS": "11684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-46b918ac8f55ee43e06e"}, "peaks": [[57.033001, 26.0], [59.012402, 80.0], [71.012398, 101.0], [73.028099, 96.0], [75.007401, 54.0], [78.957397, 14.0], [83.012299, 28.0], [85.028099, 13.0], [87.0075, 11.0], [89.023003, 156.0], [95.012299, 11.0], [96.958702, 21.0], [96.968002, 19.0], [97.028198, 45.0], [101.016403, 15.0], [101.023003, 206.0], [102.955299, 27.0], [103.002197, 80.0], [103.038696, 999.0], [113.023201, 55.0], [115.0383, 11.0], [119.033699, 59.0], [126.903801, 33.0], [129.018097, 10.0], [143.033707, 46.0], [161.044495, 196.0], [161.057999, 14.0], [179.055206, 93.0], [221.066299, 142.0], [263.078186, 15.0], [281.088196, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 486.0809 Da; putative annotation: N/A; putative formula: C24H22O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "949.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:8791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333224", "EXTRACTSCAN": "11685", "SCANS": "11685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3229200000-fc9f715182bf7ebfb72e"}, "peaks": [[52.935101, 56.0], [54.153999, 64.0], [58.0905, 60.0], [58.943199, 66.0], [61.5896, 61.0], [61.840199, 64.0], [64.530998, 71.0], [67.559898, 84.0], [71.013298, 67.0], [75.954903, 59.0], [78.744003, 69.0], [88.5858, 76.0], [96.944504, 68.0], [98.904602, 73.0], [111.073898, 75.0], [114.016403, 71.0], [151.003693, 201.0], [152.877502, 77.0], [169.014404, 79.0], [178.998093, 114.0], [207.212708, 78.0], [211.8396, 76.0], [214.194702, 82.0], [215.132401, 79.0], [247.746506, 82.0], [257.828094, 70.0], [293.047211, 109.0], [300.027588, 999.0], [300.998688, 158.0], [301.034912, 688.0], [302.038208, 128.0], [322.424988, 75.0], [323.088898, 89.0], [324.584991, 88.0], [325.957214, 74.0], [327.123505, 106.0], [348.438904, 83.0], [384.247894, 80.0], [403.689911, 79.0], [448.842407, 70.0], [463.088898, 461.0], [464.091492, 136.0], [468.355408, 82.0], [575.397095, 91.0], [601.034729, 84.0], [710.697876, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179935-02!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 478.1844 Da; putative annotation: N/A; putative formula: C27H31N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:8279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333225", "EXTRACTSCAN": "11686", "SCANS": "11686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6469320300-3861df31c8b1ae58351d"}, "peaks": [[53.368301, 116.0], [55.7076, 145.0], [62.4884, 135.0], [76.062798, 140.0], [79.190002, 156.0], [84.432999, 132.0], [91.912804, 190.0], [91.915802, 131.0], [93.000099, 138.0], [106.093697, 144.0], [110.716499, 158.0], [121.029503, 236.0], [125.0243, 216.0], [194.296402, 146.0], [205.087006, 478.0], [234.871902, 165.0], [247.024094, 191.0], [264.190613, 152.0], [281.097809, 180.0], [300.111389, 165.0], [327.123596, 999.0], [328.127502, 242.0], [338.276215, 170.0], [341.672089, 163.0], [464.781097, 220.0], [477.17569, 381.0], [541.877808, 204.0], [584.619202, 178.0], [599.468323, 169.0], [745.088684, 182.0], [747.100098, 209.0], [775.720215, 200.0], [897.25293, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380815-01_C31H42O7_5-Heptenoic acid, 2-[(4alpha,5alpha,6beta,8alpha,9beta,13alpha,14beta,16beta,17E)-16-(acetyloxy)-6-hydroxy-4,8,10,14-tetramethyl-3,7-dioxogon-1-en-17-ylidene]-6-methyl-, (2E)- (delta mass: 526.2873 Da; putative annotation: N/A; putative formula: C31H46N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1051.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G10_RG10_01_8298:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333226", "EXTRACTSCAN": "11687", "SCANS": "11687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0111930000-e764f9ad64d2d3c21ac7"}, "peaks": [[113.0588, 24.0], [121.064499, 121.0], [125.060204, 16.0], [135.042999, 16.0], [137.060104, 21.0], [139.112198, 31.0], [151.073502, 33.0], [153.089996, 17.0], [161.094498, 30.0], [169.085205, 22.0], [187.147095, 31.0], [203.070099, 200.0], [203.105804, 18.0], [205.086197, 17.0], [215.108398, 16.0], [219.101303, 40.0], [221.117905, 54.0], [233.117706, 19.0], [247.170502, 27.0], [309.181213, 17.0], [311.203094, 36.0], [323.162903, 47.0], [327.203705, 19.0], [335.196503, 19.0], [338.188995, 26.0], [341.175293, 45.0], [353.21109, 27.0], [391.22879, 330.0], [392.223297, 25.0], [399.217285, 24.0], [403.261292, 77.0], [406.250397, 178.0], [407.253387, 19.0], [409.237396, 120.0], [421.275787, 451.0], [422.27829, 60.0], [435.217804, 52.0], [450.238312, 44.0], [451.248413, 49.0], [453.265411, 25.0], [463.282013, 32.0], [465.264801, 923.0], [466.268585, 122.0], [467.283112, 20.0], [481.295685, 295.0], [482.297913, 42.0], [483.275299, 251.0], [484.28009, 36.0], [525.286011, 999.0], [526.289917, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 143.0474 Da; putative annotation: N/A; putative formula: C8H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_17-02:scan:827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333227", "EXTRACTSCAN": "11688", "SCANS": "11688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1930000000-3b786a0d703236b73f80"}, "peaks": [[59.013199, 113.0], [66.034302, 498.0], [72.9925, 86.0], [73.028999, 84.0], [85.028801, 82.0], [87.008499, 84.0], [91.9123, 86.0], [96.959801, 81.0], [109.040497, 119.0], [110.024597, 999.0], [116.071404, 107.0], [119.049896, 71.0], [122.061302, 84.0], [123.045097, 123.0], [123.081398, 83.0], [124.040398, 192.0], [124.980598, 77.0], [135.045395, 92.0], [136.0401, 75.0], [137.060699, 220.0], [138.056107, 208.0], [138.068405, 83.0], [138.991104, 179.0], [142.087296, 209.0], [153.030396, 102.0], [153.066895, 138.0], [153.091797, 88.0], [160.909103, 72.0], [163.076706, 90.0], [165.055496, 74.0], [165.091599, 152.0], [166.032898, 94.0], [167.071594, 145.0], [167.108093, 75.0], [179.071503, 74.0], [181.050705, 387.0], [185.082199, 76.0], [186.938995, 89.0], [187.007202, 308.0], [191.071106, 145.0], [193.087097, 90.0], [209.082001, 183.0], [210.059799, 259.0], [210.076996, 648.0], [210.115204, 75.0], [211.097595, 93.0], [252.087997, 74.0], [253.071304, 239.0], [253.108307, 157.0], [253.1203, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 208.0578 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333228", "EXTRACTSCAN": "11689", "SCANS": "11689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-a34d51838f059489b49c"}, "peaks": [[52.895401, 96.0], [55.377998, 96.0], [57.271301, 118.0], [59.013, 113.0], [62.648499, 106.0], [73.029198, 132.0], [77.572701, 108.0], [81.758301, 132.0], [82.995796, 115.0], [85.250999, 135.0], [93.034401, 224.0], [95.0672, 131.0], [95.557602, 142.0], [96.8936, 115.0], [99.0084, 122.0], [102.674103, 129.0], [108.640297, 116.0], [111.045097, 555.0], [135.0448, 137.0], [137.024597, 384.0], [155.035095, 450.0], [171.030106, 277.0], [173.045303, 999.0], [191.056107, 294.0], [197.045303, 278.0], [215.056503, 161.0], [219.134995, 110.0], [295.710205, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 826.2643 Da; putative annotation: N/A; putative formula: C42H46N6O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1167.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B5:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333229", "EXTRACTSCAN": "11690", "SCANS": "11690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-5911000000-68debbc68ca8b60fccda"}, "peaks": [[59.014301, 280.0], [71.014099, 464.0], [73.0299, 410.0], [75.009201, 344.0], [83.013901, 153.0], [85.0298, 304.0], [87.009201, 359.0], [89.024902, 540.0], [95.485001, 130.0], [97.029999, 511.0], [101.024696, 989.0], [101.7976, 118.0], [113.025101, 723.0], [119.0355, 252.0], [120.512001, 137.0], [125.024696, 284.0], [129.020203, 384.0], [131.034897, 175.0], [143.035706, 481.0], [151.974106, 116.0], [161.046402, 999.0], [179.057495, 412.0], [221.067307, 465.0], [263.078888, 236.0], [287.075195, 173.0], [323.1008, 208.0], [383.118805, 560.0], [485.151703, 165.0], [545.173523, 304.0], [707.229004, 300.0], [803.13147, 125.0], [809.258423, 143.0], [869.27832, 191.0], [1110.538208, 145.0], [1167.365723, 709.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 132.0537 Da; putative annotation: N/A; putative formula: C4H8N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:2001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333230", "EXTRACTSCAN": "11691", "SCANS": "11691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0401069000-fe2d8b6a2d4dc4d4be83"}, "peaks": [[89.0224, 28.0], [113.036903, 31.0], [114.019302, 12.0], [130.645294, 27.0], [131.046402, 445.0], [161.048798, 63.0], [179.055099, 82.0], [341.109711, 86.0], [383.112091, 57.0], [501.584503, 39.0], [503.163086, 860.0], [635.214172, 999.0], [635.239624, 103.0], [635.28363, 44.0], [635.308289, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-(4-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one (delta mass: 650.3666 Da; putative annotation: N/A; putative formula: C35H54O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1257.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:9500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333231", "EXTRACTSCAN": "11692", "SCANS": "11692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0290008000-06a3e52228acf8e34e05"}, "peaks": [[114.288002, 15.0], [125.757896, 15.0], [127.601997, 15.0], [129.449005, 13.0], [173.5327, 166.0], [173.552002, 154.0], [255.029907, 37.0], [264.531097, 17.0], [283.024292, 102.0], [284.032593, 88.0], [298.048096, 289.0], [299.055695, 701.0], [300.059906, 28.0], [338.72641, 20.0], [607.167175, 999.0], [608.171021, 141.0], [863.86377, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 522.1356 Da; putative annotation: N/A; putative formula: C21H26N6O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC6:scan:428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333232", "EXTRACTSCAN": "11693", "SCANS": "11693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9455010000-00ea336b5760c68a7eaf"}, "peaks": [[69.523598, 131.0], [71.012299, 887.0], [77.742897, 107.0], [79.032898, 120.0], [89.022797, 784.0], [91.902397, 565.0], [91.9086, 401.0], [101.022697, 559.0], [113.022697, 200.0], [119.033699, 214.0], [119.844803, 129.0], [143.436493, 124.0], [161.044601, 190.0], [221.065903, 685.0], [222.860992, 141.0], [249.061096, 779.0], [263.078308, 169.0], [289.240112, 129.0], [306.687012, 143.0], [323.098694, 999.0], [341.10791, 222.0], [383.119812, 307.0], [429.346313, 169.0], [459.776794, 143.0], [503.163208, 186.0], [536.398376, 147.0], [640.930786, 164.0], [863.243713, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Pro (delta mass: 97.0531 Da; putative annotation: N/A; putative formula: C5H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:52_b1t4_double_KO:scan:1196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333233", "EXTRACTSCAN": "11694", "SCANS": "11694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0930000000-702c07b7d9107b287218"}, "peaks": [[82.065102, 17.0], [114.055099, 999.0], [116.070801, 26.0], [125.0709, 30.0], [130.085999, 13.0], [150.0914, 19.0], [152.107193, 30.0], [178.086807, 40.0], [181.096893, 14.0], [181.134094, 101.0], [195.113602, 35.0], [209.129196, 314.0], [280.203308, 196.0], [324.192993, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 104.0627 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Q:scan:1028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333234", "EXTRACTSCAN": "11695", "SCANS": "11695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9800000000-702dec618e724a7a2fa5"}, "peaks": [[55.0182, 46.0], [57.033901, 216.0], [59.013199, 190.0], [71.013199, 13.0], [83.013397, 59.0], [85.029099, 655.0], [86.032402, 16.0], [87.0084, 20.0], [95.013496, 50.0], [100.003502, 11.0], [106.042198, 14.0], [113.0243, 16.0], [121.065804, 999.0], [122.069199, 58.0], [126.9048, 60.0], [157.014404, 46.0], [221.079895, 26.0], [278.953796, 11.0], [279.087494, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 370.0746 Da; putative annotation: N/A; putative formula: C12H18O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:1232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333235", "EXTRACTSCAN": "11696", "SCANS": "11696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-e4e4055528883b28d8bf"}, "peaks": [[59.013599, 159.0], [63.942402, 12.0], [71.013702, 183.0], [73.029404, 128.0], [75.008698, 13.0], [81.034401, 15.0], [83.013702, 47.0], [85.029602, 12.0], [87.009102, 13.0], [88.120201, 11.0], [89.018799, 19.0], [89.0243, 397.0], [92.063599, 21.0], [95.013901, 18.0], [97.029404, 147.0], [99.045097, 18.0], [101.014603, 15.0], [101.0243, 611.0], [103.040001, 78.0], [105.0187, 15.0], [107.856903, 11.0], [113.024399, 103.0], [115.039902, 68.0], [118.992203, 31.0], [119.034897, 124.0], [125.024399, 40.0], [127.039597, 17.0], [128.388397, 11.0], [130.195297, 14.0], [131.035095, 30.0], [143.034897, 101.0], [145.050201, 126.0], [161.045395, 503.0], [161.059006, 21.0], [162.982498, 22.0], [163.003296, 15.0], [163.024902, 229.0], [163.0383, 17.0], [163.046204, 15.0], [163.049606, 10.0], [163.061005, 999.0], [179.056198, 53.0], [205.071503, 173.0], [228.011703, 12.0], [265.093903, 50.0], [295.10321, 19.0], [307.103485, 28.0], [325.11441, 174.0], [367.123688, 74.0], [409.135315, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:5214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333236", "EXTRACTSCAN": "11697", "SCANS": "11697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-bafe72e335e3b4dc32aa"}, "peaks": [[108.024902, 334.0], [121.028999, 230.0], [122.038002, 999.0], [123.045898, 743.0], [134.035599, 548.0], [135.043594, 973.0], [151.037994, 274.0], [160.845703, 106.0], [162.837906, 356.0], [179.037796, 56.0], [197.048798, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 308.1832 Da; putative annotation: N/A; putative formula: C14H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:5899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333237", "EXTRACTSCAN": "11698", "SCANS": "11698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-5690500000-5e63629dfd1f65b0c0a9"}, "peaks": [[57.0336, 10.0], [59.012798, 72.0], [71.012802, 172.0], [73.028397, 67.0], [78.958, 64.0], [83.012703, 28.0], [85.028397, 76.0], [87.0075, 16.0], [89.023399, 27.0], [96.959, 10.0], [99.007698, 35.0], [101.0233, 253.0], [101.027199, 14.0], [113.0233, 126.0], [125.023201, 19.0], [129.017899, 18.0], [130.248306, 10.0], [131.033798, 12.0], [143.033997, 26.0], [149.044495, 13.0], [155.714706, 11.0], [159.029205, 44.0], [161.044601, 247.0], [214.770096, 12.0], [216.377304, 15.0], [291.181091, 999.0], [303.497498, 19.0], [364.847595, 11.0], [409.648804, 14.0], [423.2229, 548.0], [433.431091, 10.0], [469.179291, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 259.9976 Da; putative annotation: N/A; putative formula: C5H6N6O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333238", "EXTRACTSCAN": "11699", "SCANS": "11699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000g-6932000000-8d3f18218b23809a3199"}, "peaks": [[59.012798, 506.0], [59.060299, 43.0], [71.012703, 486.0], [85.028397, 110.0], [87.007698, 120.0], [87.281998, 46.0], [89.0233, 999.0], [96.959, 489.0], [98.343201, 45.0], [101.0233, 339.0], [109.557098, 53.0], [113.023201, 287.0], [115.075302, 270.0], [119.033897, 308.0], [125.023399, 103.0], [127.690102, 45.0], [129.091095, 112.0], [131.033905, 197.0], [138.969406, 69.0], [141.015793, 45.0], [143.033905, 60.0], [149.044601, 484.0], [151.002594, 122.0], [152.010696, 92.0], [153.000595, 47.0], [161.044601, 157.0], [176.403107, 49.0], [177.018402, 48.0], [178.998199, 370.0], [179.055206, 369.0], [191.055206, 76.0], [197.045105, 53.0], [216.459396, 103.0], [226.169205, 46.0], [231.011505, 100.0], [231.274704, 42.0], [233.0448, 139.0], [241.001999, 846.0], [261.133514, 125.0], [279.618896, 42.0], [285.041199, 70.0], [303.050201, 66.0], [303.505798, 81.0], [341.108093, 78.0], [361.637207, 45.0], [374.211914, 43.0], [389.545898, 45.0], [393.176697, 728.0], [439.055603, 212.0], [439.0867, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 286.0479 Da; putative annotation: N/A; putative formula: C8H18N2O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333239", "EXTRACTSCAN": "11700", "SCANS": "11700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-3590400000-838d51e41a0e4694ba8c"}, "peaks": [[59.012901, 44.0], [71.012802, 173.0], [73.028503, 69.0], [81.893204, 11.0], [83.012901, 14.0], [85.028397, 60.0], [89.0233, 45.0], [90.6576, 12.0], [91.504097, 11.0], [96.8713, 14.0], [96.959, 19.0], [99.007599, 38.0], [101.0233, 217.0], [113.0233, 125.0], [125.023499, 33.0], [127.7089, 12.0], [143.033798, 37.0], [159.028793, 55.0], [161.044601, 368.0], [216.508194, 26.0], [269.1026, 999.0], [281.769806, 12.0], [284.032104, 159.0], [285.039886, 136.0], [303.510101, 20.0], [401.144897, 570.0], [418.786102, 13.0], [435.870514, 15.0], [447.091614, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 354.1163 Da; putative annotation: N/A; putative formula: C13H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep3:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333240", "EXTRACTSCAN": "11701", "SCANS": "11701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8971100000-0ffc6e5c4b9a4f5272dc"}, "peaks": [[58.576099, 48.0], [58.6469, 54.0], [58.864201, 56.0], [59.0126, 390.0], [61.171398, 54.0], [64.1157, 50.0], [69.988197, 55.0], [71.012604, 465.0], [73.028198, 137.0], [79.270302, 56.0], [80.640701, 57.0], [82.447098, 52.0], [85.028297, 205.0], [87.0075, 112.0], [89.023201, 833.0], [97.028198, 72.0], [101.023201, 497.0], [113.023201, 775.0], [119.033798, 173.0], [125.023399, 102.0], [125.541801, 59.0], [131.033997, 188.0], [143.033997, 79.0], [145.049301, 77.0], [149.044693, 131.0], [150.655899, 57.0], [161.0448, 248.0], [163.060303, 260.0], [163.982697, 53.0], [179.055603, 155.0], [191.055298, 82.0], [196.246307, 71.0], [203.584305, 64.0], [214.471603, 952.0], [214.485001, 999.0], [221.066498, 106.0], [247.567993, 60.0], [248.167297, 52.0], [286.43631, 52.0], [286.530396, 66.0], [307.105286, 77.0], [310.170288, 55.0], [325.113892, 114.0], [337.113708, 64.0], [353.789612, 54.0], [355.123993, 74.0], [404.772888, 60.0], [417.400391, 61.0], [487.167114, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 44.0991 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_100LM_GW-9591-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run172:scan:2163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333241", "EXTRACTSCAN": "11702", "SCANS": "11702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910600000-eca66895fc7713e1b61a"}, "peaks": [[71.013802, 27.0], [83.050201, 67.0], [93.034599, 12.0], [101.024399, 28.0], [109.029602, 41.0], [111.045197, 288.0], [113.024498, 35.0], [121.029602, 23.0], [123.045197, 373.0], [137.024506, 116.0], [145.029495, 20.0], [155.035095, 338.0], [159.029999, 14.0], [161.024506, 18.0], [161.045593, 276.0], [177.019302, 14.0], [202.078796, 73.0], [273.0979, 43.0], [285.097992, 98.0], [317.087891, 123.0], [423.129486, 999.0], [423.164215, 77.0], [423.222992, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 430.3847 Da; putative annotation: N/A; putative formula: C28H51N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.409000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_2_NEG_C18:scan:12747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333242", "EXTRACTSCAN": "11703", "SCANS": "11703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900001000-ff952523fa1d730f5a9b"}, "peaks": [[55.923, 21.0], [57.034401, 60.0], [59.013599, 429.0], [71.010498, 21.0], [71.013702, 200.0], [73.029404, 34.0], [75.004898, 25.0], [75.008598, 294.0], [85.029404, 541.0], [87.008698, 149.0], [89.0243, 98.0], [95.013802, 131.0], [99.003502, 25.0], [99.008698, 269.0], [103.003601, 74.0], [110.556, 22.0], [113.024399, 999.0], [115.0037, 75.0], [117.019501, 192.0], [125.622498, 23.0], [129.019608, 97.0], [157.015594, 37.0], [163.076904, 943.0], [175.025299, 252.0], [178.2836, 110.0], [225.069305, 48.0], [305.687714, 26.0], [429.378387, 266.0], [605.414612, 522.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 260.0486 Da; putative annotation: N/A; putative formula: C18H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333243", "EXTRACTSCAN": "11704", "SCANS": "11704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9720100000-3c3fc019049207972804"}, "peaks": [[55.017502, 32.0], [57.0331, 24.0], [59.012402, 276.0], [69.033096, 15.0], [71.012398, 999.0], [72.991699, 19.0], [73.028, 462.0], [75.007301, 29.0], [81.033302, 15.0], [83.012398, 104.0], [85.028099, 377.0], [87.007301, 44.0], [89.023003, 348.0], [93.033203, 15.0], [95.012398, 72.0], [97.028099, 66.0], [99.007401, 247.0], [101.023003, 844.0], [111.0075, 16.0], [113.023102, 530.0], [115.038696, 41.0], [119.033699, 18.0], [125.023102, 130.0], [127.111397, 16.0], [129.017899, 27.0], [131.033707, 67.0], [143.033798, 62.0], [149.044403, 39.0], [159.028793, 127.0], [161.044403, 605.0], [165.018204, 36.0], [191.055496, 22.0], [193.123505, 11.0], [205.034302, 20.0], [231.066193, 13.0], [233.066193, 97.0], [289.165497, 505.0], [293.087402, 31.0], [299.055786, 62.0], [327.05069, 40.0], [421.207886, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 408.1426 Da; putative annotation: N/A; putative formula: C23H25N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097047_n:scan:641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333244", "EXTRACTSCAN": "11705", "SCANS": "11705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9511100000-38fe551e597e524828dc"}, "peaks": [[50.216999, 284.0], [59.012402, 856.0], [61.530201, 272.0], [66.784401, 260.0], [67.067497, 254.0], [68.216103, 288.0], [71.012299, 397.0], [75.007401, 518.0], [76.455597, 292.0], [84.065598, 283.0], [89.023003, 949.0], [101.0233, 513.0], [107.530296, 297.0], [113.022903, 358.0], [119.033897, 292.0], [145.833893, 357.0], [149.045105, 320.0], [176.554901, 317.0], [188.252502, 341.0], [226.391998, 354.0], [242.746399, 361.0], [301.109589, 999.0], [470.22821, 368.0], [495.855713, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-20:4_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 723.5259 Da; putative annotation: N/A; putative formula: C37H69N7O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1446.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-4_Neg_high:scan:6608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333245", "EXTRACTSCAN": "11706", "SCANS": "11706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009200200-ba63212f310d923feb70"}, "peaks": [[140.010101, 15.0], [140.011002, 16.0], [140.011902, 13.0], [178.285797, 15.0], [178.287094, 26.0], [178.288406, 33.0], [178.289703, 26.0], [178.290894, 16.0], [196.035095, 13.0], [196.036606, 15.0], [196.038101, 12.0], [259.237, 28.0], [259.239288, 49.0], [259.241486, 65.0], [259.243713, 50.0], [259.246002, 29.0], [303.210205, 13.0], [303.213104, 25.0], [303.215912, 32.0], [303.218689, 39.0], [303.221588, 105.0], [303.224396, 345.0], [303.227203, 671.0], [303.230103, 999.0], [303.23291, 937.0], [303.235687, 587.0], [303.238586, 263.0], [303.241394, 69.0], [303.244202, 16.0], [418.260986, 30.0], [418.265594, 53.0], [418.270203, 72.0], [418.274811, 58.0], [418.279388, 34.0], [418.283997, 12.0], [436.265991, 29.0], [436.270905, 88.0], [436.275787, 150.0], [436.280701, 195.0], [436.285492, 152.0], [436.290405, 89.0], [436.295288, 29.0], [722.47168, 23.0], [722.482117, 82.0], [722.492493, 177.0], [722.50293, 280.0], [722.513428, 292.0], [722.523804, 192.0], [722.53418, 95.0], [722.544617, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 190.0245 Da; putative annotation: N/A; putative formula: C14H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:18627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333246", "EXTRACTSCAN": "11707", "SCANS": "11707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3925000000-e634eb7c780de6c29f20"}, "peaks": [[58.232899, 39.0], [61.987, 246.0], [71.229301, 45.0], [81.033302, 69.0], [83.012497, 103.0], [92.178497, 240.0], [94.771301, 52.0], [116.9767, 63.0], [117.503998, 58.0], [123.044098, 397.0], [125.0233, 183.0], [135.044205, 101.0], [146.965103, 68.0], [151.002701, 172.0], [152.409393, 51.0], [160.966904, 74.0], [165.016602, 90.0], [167.033707, 662.0], [202.558502, 53.0], [204.955994, 141.0], [227.911697, 55.0], [267.064301, 107.0], [288.059998, 71.0], [289.071991, 189.0], [311.053802, 999.0], [312.057587, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 512.2972 Da; putative annotation: N/A; putative formula: C24H36N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:12030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333247", "EXTRACTSCAN": "11708", "SCANS": "11708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m5u-9820110000-045db8d9b637f8abc6da"}, "peaks": [[59.013199, 801.0], [61.616001, 100.0], [62.240002, 102.0], [63.7593, 112.0], [70.209503, 151.0], [71.013298, 925.0], [73.028999, 177.0], [74.086502, 112.0], [85.029198, 159.0], [89.024101, 999.0], [99.008698, 114.0], [101.0243, 701.0], [112.985802, 467.0], [113.0243, 411.0], [119.034698, 211.0], [127.1325, 129.0], [127.819397, 129.0], [131.035004, 486.0], [133.532501, 130.0], [149.045502, 192.0], [154.383606, 142.0], [182.213806, 146.0], [191.056, 515.0], [216.5327, 124.0], [219.305099, 136.0], [244.0177, 122.0], [258.929413, 130.0], [276.087494, 114.0], [292.940613, 119.0], [297.2966, 123.0], [455.997589, 132.0], [483.296509, 201.0], [485.311798, 168.0], [508.647614, 145.0], [568.949829, 148.0], [597.358093, 143.0], [610.100586, 168.0], [616.946777, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 182.0936 Da; putative annotation: N/A; putative formula: C10H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:10989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333248", "EXTRACTSCAN": "11709", "SCANS": "11709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-5965000000-32287912f4d00b4bb1c4"}, "peaks": [[50.0368, 73.0], [50.870701, 66.0], [50.8923, 55.0], [54.370399, 53.0], [54.760899, 58.0], [59.0131, 69.0], [61.038898, 63.0], [73.854103, 58.0], [83.049896, 380.0], [89.0243, 83.0], [91.178596, 72.0], [94.208199, 69.0], [106.051498, 73.0], [109.029404, 103.0], [112.985703, 415.0], [113.024399, 70.0], [120.602699, 73.0], [121.029404, 415.0], [147.045197, 134.0], [155.107697, 180.0], [169.014694, 129.0], [173.140594, 80.0], [195.433502, 76.0], [199.097504, 202.0], [200.100601, 74.0], [205.086899, 999.0], [206.091003, 180.0], [219.137497, 74.0], [306.882507, 81.0], [311.129608, 88.0], [317.115509, 147.0], [327.123505, 564.0], [328.127289, 141.0], [397.703186, 78.0], [473.860504, 95.0], [482.609985, 85.0], [551.377014, 90.0], [578.373779, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-2-carboxylic acid (delta mass: 3.4596 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S090:scan:9510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333249", "EXTRACTSCAN": "11710", "SCANS": "11710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0900000000-e6c506e79a69e5ca2837"}, "peaks": [[115.053101, 243.0], [116.051498, 607.0], [121.025902, 374.0], [160.045303, 999.0], [162.016495, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 310.1625 Da; putative annotation: N/A; putative formula: C10H28N6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:8429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333250", "EXTRACTSCAN": "11711", "SCANS": "11711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-7910100000-caa2e8321851ceeff002"}, "peaks": [[52.462799, 42.0], [53.1152, 30.0], [55.0182, 62.0], [57.291801, 35.0], [59.013199, 305.0], [64.580399, 37.0], [71.013298, 690.0], [73.028999, 253.0], [74.532799, 39.0], [75.759003, 45.0], [83.013496, 113.0], [85.029099, 339.0], [89.024002, 196.0], [89.028801, 39.0], [95.013702, 50.0], [97.029602, 80.0], [97.836601, 36.0], [99.008698, 113.0], [101.0242, 999.0], [102.027496, 79.0], [113.024399, 410.0], [124.651901, 36.0], [125.024498, 119.0], [127.260597, 34.0], [128.197006, 34.0], [143.034805, 71.0], [143.2117, 40.0], [143.2173, 41.0], [150.623199, 40.0], [159.029999, 78.0], [161.024399, 174.0], [161.045395, 376.0], [161.060806, 127.0], [169.014206, 225.0], [187.040405, 66.0], [263.149811, 411.0], [264.154388, 89.0], [303.781006, 43.0], [425.202515, 353.0], [426.207092, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 222.3963 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S028:scan:11384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333251", "EXTRACTSCAN": "11712", "SCANS": "11712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0490300000-bb967b1fe5bd150802c0"}, "peaks": [[109.043297, 88.0], [111.042603, 45.0], [113.026199, 60.0], [127.050201, 151.0], [128.037003, 16.0], [145.060699, 335.0], [146.064407, 77.0], [193.0392, 39.0], [217.019699, 114.0], [217.030304, 62.0], [218.994995, 84.0], [227.998306, 182.0], [263.102386, 999.0], [264.107086, 276.0], [317.067688, 76.0], [326.090515, 103.0], [479.128113, 31.0], [480.139008, 93.0], [480.167603, 93.0], [481.148102, 156.0], [481.1698, 62.0], [483.166107, 31.0], [484.182098, 31.0], [485.110504, 63.0], [485.152496, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 173.0336 Da; putative annotation: N/A; putative formula: C7H3N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:4832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333252", "EXTRACTSCAN": "11713", "SCANS": "11713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ko-5930000000-35f2cbce6503015a9579"}, "peaks": [[41.995602, 856.0], [59.010899, 856.0], [71.011597, 999.0], [87.004402, 856.0], [89.021599, 856.0], [101.020401, 856.0], [113.026199, 856.0], [119.027901, 856.0], [139.603806, 856.0], [140.009201, 999.0], [161.044205, 856.0], [168.020096, 856.0], [177.057404, 856.0], [214.041397, 999.0], [226.060898, 856.0], [235.119705, 856.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 524.2321 Da; putative annotation: N/A; putative formula: C22H41N2O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_GE3_01_8426:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333253", "EXTRACTSCAN": "11714", "SCANS": "11714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0911000000-c9eb68553cd5233f8977"}, "peaks": [[98.509697, 12.0], [125.019501, 11.0], [134.036499, 114.0], [137.021606, 16.0], [149.059402, 131.0], [178.025208, 267.0], [193.0495, 999.0], [194.054199, 28.0], [229.159195, 18.0], [236.117401, 22.0], [239.074097, 25.0], [239.1353, 24.0], [243.170197, 66.0], [250.063507, 13.0], [252.121506, 10.0], [255.084595, 16.0], [260.990906, 14.0], [280.139587, 19.0], [292.201111, 20.0], [305.133911, 18.0], [312.082611, 12.0], [313.123993, 21.0], [331.160797, 38.0], [332.1698, 10.0], [347.1828, 12.0], [362.170685, 46.0], [379.123596, 11.0], [383.13559, 17.0], [384.151794, 12.0], [384.210297, 28.0], [385.0867, 75.0], [385.223297, 13.0], [522.19458, 14.0], [717.360229, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 144.0421 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run217:scan:732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333254", "EXTRACTSCAN": "11715", "SCANS": "11715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0910-5902000000-2b5fd7b7e6c3d74ed331"}, "peaks": [[55.018398, 33.0], [57.033901, 34.0], [59.013199, 77.0], [63.023399, 50.0], [65.0028, 71.0], [69.034203, 59.0], [71.013496, 375.0], [73.029198, 82.0], [81.034401, 176.0], [83.013603, 122.0], [83.050003, 976.0], [85.029198, 202.0], [85.065498, 30.0], [89.024101, 25.0], [93.034698, 159.0], [95.013702, 31.0], [95.050301, 19.0], [97.029701, 29.0], [99.009201, 33.0], [101.024498, 158.0], [101.060997, 100.0], [107.014, 163.0], [109.029701, 342.0], [111.045303, 999.0], [113.024597, 121.0], [125.060898, 46.0], [127.040398, 60.0], [129.055695, 161.0], [133.939407, 20.0], [137.024597, 459.0], [151.003799, 374.0], [151.076294, 19.0], [155.023102, 36.0], [155.035294, 593.0], [155.048096, 31.0], [159.030106, 24.0], [161.0457, 190.0], [162.056, 39.0], [164.010605, 21.0], [165.019699, 50.0], [173.045395, 168.0], [178.9991, 106.0], [197.045898, 48.0], [239.056, 31.0], [257.066589, 23.0], [271.025299, 26.0], [289.225403, 20.0], [299.0784, 46.0], [317.030914, 717.0], [317.087311, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 142.0182 Da; putative annotation: N/A; putative formula: C6H7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run640:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333255", "EXTRACTSCAN": "11716", "SCANS": "11716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8940000000-2fef861c1842d5996f9e"}, "peaks": [[52.451099, 92.0], [59.0131, 413.0], [71.013298, 632.0], [71.4757, 105.0], [85.029404, 150.0], [89.0242, 999.0], [101.0243, 153.0], [106.160103, 106.0], [113.024399, 395.0], [119.034798, 256.0], [119.438103, 99.0], [143.034195, 170.0], [161.045593, 184.0], [171.566605, 115.0], [179.055893, 904.0], [195.707001, 116.0], [220.1716, 110.0], [222.674393, 102.0], [232.997803, 122.0], [244.798004, 113.0], [285.0979, 815.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribose (delta mass: 12.0 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220909_QC_2:scan:2712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333256", "EXTRACTSCAN": "11717", "SCANS": "11717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9500000000-d63725c6df795a81b342"}, "peaks": [[56.244202, 93.0], [57.034199, 107.0], [59.013199, 796.0], [67.641602, 100.0], [68.07, 98.0], [70.7267, 93.0], [71.013199, 451.0], [72.992699, 99.0], [73.0289, 999.0], [73.807098, 98.0], [85.029099, 768.0], [89.024597, 119.0], [95.900497, 110.0], [99.0084, 155.0], [101.024101, 132.0], [106.093102, 102.0], [109.6101, 127.0], [109.932602, 98.0], [116.928398, 544.0], [131.035004, 435.0], [142.9245, 104.0], [160.891907, 446.0], [160.9366, 193.0], [161.045105, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 654.3453 Da; putative annotation: N/A; putative formula: C35H50N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333257", "EXTRACTSCAN": "11718", "SCANS": "11718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9500000020-7d3039907458a9c06435"}, "peaks": [[53.0975, 14.0], [55.018101, 51.0], [55.723801, 15.0], [57.0336, 43.0], [59.010601, 15.0], [59.013, 999.0], [59.015999, 26.0], [59.017502, 17.0], [69.033997, 53.0], [71.0131, 627.0], [71.016899, 27.0], [72.992401, 32.0], [73.0289, 100.0], [76.754997, 20.0], [80.083397, 16.0], [83.013496, 68.0], [85.0289, 233.0], [87.008499, 62.0], [89.023804, 491.0], [89.029099, 17.0], [92.605103, 49.0], [95.013496, 50.0], [97.0289, 42.0], [99.008598, 52.0], [101.023903, 457.0], [101.0299, 30.0], [102.0438, 21.0], [113.0242, 392.0], [119.034698, 257.0], [125.024498, 54.0], [131.0354, 50.0], [143.0345, 93.0], [161.045303, 108.0], [179.055801, 310.0], [179.069199, 22.0], [185.671906, 19.0], [221.066498, 171.0], [263.078491, 58.0], [323.100189, 42.0], [341.110504, 24.0], [347.247986, 26.0], [383.120087, 86.0], [402.3302, 19.0], [419.616913, 20.0], [425.130188, 27.0], [509.295502, 144.0], [653.341614, 56.0], [671.348816, 146.0], [833.401428, 950.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 492.2926 Da; putative annotation: N/A; putative formula: C29H40N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D6_35:scan:2001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333258", "EXTRACTSCAN": "11719", "SCANS": "11719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9210001000-c513d1031ff46cf438ae"}, "peaks": [[54.0061, 133.0], [55.856701, 129.0], [59.013199, 999.0], [60.3405, 121.0], [64.711899, 138.0], [69.034302, 145.0], [70.341003, 150.0], [71.013298, 467.0], [73.0289, 203.0], [73.177803, 146.0], [76.334503, 133.0], [89.006302, 137.0], [89.024101, 599.0], [98.131302, 140.0], [101.024101, 364.0], [131.557907, 189.0], [177.027206, 157.0], [179.055496, 194.0], [216.171204, 157.0], [221.064804, 264.0], [383.664307, 165.0], [419.838196, 169.0], [509.29361, 385.0], [612.34021, 180.0], [671.3479, 543.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid (delta mass: 86.0392 Da; putative annotation: N/A; putative formula: C3H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333259", "EXTRACTSCAN": "11720", "SCANS": "11720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9500000000-537d76b2650798e0c792"}, "peaks": [[53.716099, 79.0], [59.014099, 842.0], [71.014297, 999.0], [73.029701, 138.0], [80.853897, 96.0], [85.0299, 320.0], [89.024902, 840.0], [95.014801, 87.0], [96.959801, 78.0], [101.024597, 568.0], [112.986298, 106.0], [113.025002, 707.0], [119.035797, 176.0], [125.025902, 108.0], [127.869797, 73.0], [132.073105, 80.0], [171.947296, 88.0], [179.056503, 99.0], [195.248306, 87.0], [199.395401, 88.0], [245.000504, 133.0], [276.470795, 82.0], [286.883392, 101.0], [307.333588, 81.0], [531.150574, 88.0], [531.24762, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 926.3495 Da; putative annotation: N/A; putative formula: C59H58O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1105.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333260", "EXTRACTSCAN": "11721", "SCANS": "11721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-6920000000-569d3b03df0ed3ce80d8"}, "peaks": [[58.268398, 58.0], [59.012299, 348.0], [59.987099, 66.0], [71.012299, 455.0], [73.028099, 568.0], [83.012199, 254.0], [85.027901, 97.0], [87.007401, 80.0], [89.022903, 520.0], [96.958702, 202.0], [96.968399, 123.0], [97.028099, 169.0], [101.023003, 999.0], [113.023102, 467.0], [117.054199, 168.0], [119.0336, 217.0], [125.023201, 146.0], [131.033798, 108.0], [143.033997, 205.0], [145.048904, 88.0], [155.572693, 78.0], [161.044495, 928.0], [179.055405, 478.0], [179.472, 93.0], [201.077194, 148.0], [219.087799, 181.0], [221.0672, 663.0], [237.7883, 81.0], [279.108185, 150.0], [383.1203, 223.0], [443.005005, 90.0], [443.401306, 90.0], [483.174011, 199.0], [603.215027, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 402.1692 Da; putative annotation: N/A; putative formula: C23H22N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098397_n:scan:964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333261", "EXTRACTSCAN": "11722", "SCANS": "11722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-5900400000-fb329efd298cda453d8b"}, "peaks": [[59.012199, 501.0], [71.012299, 621.0], [75.285202, 133.0], [83.012398, 146.0], [85.028099, 189.0], [89.023003, 570.0], [101.023003, 538.0], [106.999802, 166.0], [113.023102, 394.0], [126.170502, 148.0], [127.012299, 159.0], [143.070404, 228.0], [151.022598, 152.0], [157.085999, 410.0], [166.025803, 204.0], [181.049698, 999.0], [182.053299, 350.0], [182.1548, 140.0], [203.091293, 205.0], [351.511505, 147.0], [417.157898, 506.0], [418.162109, 492.0], [419.162811, 283.0], [425.454407, 151.0], [445.527313, 187.0], [471.415802, 194.0], [582.674011, 214.0], [599.80603, 186.0], [658.13678, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 202.0147 Da; putative annotation: N/A; putative formula: C6H7N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV2_1:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333262", "EXTRACTSCAN": "11723", "SCANS": "11723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-3562921000-7d1361de8d64f3a1bf99"}, "peaks": [[61.387001, 13.0], [78.957298, 371.0], [90.549202, 14.0], [91.039902, 14.0], [92.926697, 14.0], [96.968399, 67.0], [134.046707, 96.0], [158.924805, 469.0], [174.980194, 122.0], [176.934692, 136.0], [192.990005, 37.0], [214.013901, 25.0], [254.947601, 105.0], [272.958008, 770.0], [273.9617, 22.0], [290.967407, 159.0], [310.037811, 18.0], [328.044098, 148.0], [334.912689, 21.0], [346.054199, 40.0], [352.926392, 62.0], [370.931488, 41.0], [408.016205, 999.0], [409.019592, 75.0], [426.023895, 186.0], [466.954102, 23.0], [469.964203, 20.0], [484.963989, 62.0], [487.974701, 68.0], [505.9935, 73.0], [522.042175, 84.0], [540.05249, 205.0], [541.055725, 17.0], [602.014404, 20.0], [620.018799, 116.0], [621.016296, 17.0], [650.078979, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00678 PI 34:1 (delta mass: 1033.6034 Da; putative annotation: N/A; putative formula: C54H83N9O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1869.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2go_neg:scan:11350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333263", "EXTRACTSCAN": "11724", "SCANS": "11724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0150110090-2b4729b91995192042db"}, "peaks": [[140.270401, 15.0], [147.814301, 12.0], [152.993805, 53.0], [170.451401, 14.0], [222.998901, 46.0], [241.009201, 161.0], [253.213394, 17.0], [255.229599, 168.0], [266.467804, 18.0], [281.245789, 216.0], [297.032898, 26.0], [390.757599, 21.0], [417.234985, 113.0], [435.24231, 22.0], [553.270081, 31.0], [561.019714, 30.0], [579.289307, 133.0], [745.197021, 23.0], [835.52478, 999.0], [836.52533, 30.0], [1153.806641, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Terphenyllin (delta mass: 44.0265 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin2:scan:2686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333264", "EXTRACTSCAN": "11725", "SCANS": "11725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0009000000-0dfeee0f07c2307322e4"}, "peaks": [[201.091797, 25.0], [218.837997, 48.0], [275.165009, 13.0], [279.066315, 43.0], [290.057312, 14.0], [303.195312, 21.0], [305.082611, 15.0], [307.061401, 635.0], [318.220612, 27.0], [321.075714, 12.0], [322.084808, 999.0], [333.077698, 18.0], [337.108093, 286.0], [337.144287, 12.0], [351.088287, 17.0], [365.101105, 28.0], [366.068298, 124.0], [366.121613, 59.0], [381.095001, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(Hexopyranosyloxy)-3-methoxybenzoic acid (delta mass: 25.9796 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:1899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333265", "EXTRACTSCAN": "11726", "SCANS": "11726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pxr-5902000000-f73e872212f3d3a356e1"}, "peaks": [[50.8923, 84.0], [53.823601, 71.0], [55.017601, 71.0], [57.033199, 98.0], [65.002296, 97.0], [68.996803, 90.0], [69.033501, 87.0], [69.465599, 462.0], [72.991898, 111.0], [79.956398, 104.0], [83.012703, 168.0], [85.028397, 91.0], [96.779198, 225.0], [96.958702, 203.0], [97.028297, 89.0], [99.0075, 224.0], [107.049103, 138.0], [108.020599, 526.0], [111.0075, 100.0], [113.023102, 174.0], [121.027802, 103.0], [123.044197, 194.0], [125.022797, 95.0], [127.002197, 999.0], [133.027802, 121.0], [135.043701, 124.0], [151.038696, 102.0], [152.0103, 769.0], [167.033997, 606.0], [201.902695, 94.0], [279.052307, 122.0], [311.077789, 203.0], [355.032013, 179.0], [355.072113, 391.0], [355.1008, 426.0], [355.144592, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 226.1569 Da; putative annotation: N/A; putative formula: C13H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333266", "EXTRACTSCAN": "11727", "SCANS": "11727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-4973000000-0a835aec10224219fc93"}, "peaks": [[57.033901, 14.0], [59.013199, 59.0], [71.013397, 244.0], [71.049698, 12.0], [72.992699, 12.0], [73.029099, 54.0], [83.013496, 11.0], [85.029297, 65.0], [89.0242, 128.0], [95.013702, 13.0], [97.029503, 12.0], [99.008904, 36.0], [101.024498, 180.0], [113.024498, 150.0], [119.035004, 53.0], [125.024399, 13.0], [138.068604, 47.0], [143.034897, 31.0], [153.092194, 279.0], [159.029999, 46.0], [161.045593, 362.0], [179.056503, 39.0], [207.139206, 34.0], [225.149704, 999.0], [289.072388, 24.0], [387.149597, 37.0], [387.202515, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 148.0529 Da; putative annotation: N/A; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333267", "EXTRACTSCAN": "11728", "SCANS": "11728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9840000000-f125c0ce3585ec5c319d"}, "peaks": [[54.704399, 142.0], [57.0336, 188.0], [58.637199, 132.0], [59.012901, 923.0], [63.768002, 118.0], [66.367302, 124.0], [67.782204, 137.0], [71.012901, 593.0], [72.992302, 216.0], [73.028503, 261.0], [79.956398, 279.0], [80.964203, 273.0], [83.012802, 179.0], [83.049103, 161.0], [85.028503, 575.0], [87.007698, 287.0], [89.023598, 575.0], [93.0336, 346.0], [96.958801, 182.0], [97.028603, 229.0], [99.044502, 276.0], [101.023399, 366.0], [109.028702, 270.0], [111.044701, 197.0], [113.023598, 395.0], [119.033897, 202.0], [121.065201, 237.0], [123.043999, 412.0], [125.059097, 147.0], [137.023605, 999.0], [137.059906, 351.0], [139.075302, 176.0], [149.060806, 244.0], [151.0392, 376.0], [151.075699, 265.0], [153.055099, 334.0], [163.040497, 162.0], [165.055099, 263.0], [167.069901, 244.0], [179.035294, 281.0], [219.1035, 215.0], [221.307297, 484.0], [251.089706, 149.0], [255.078995, 186.0], [255.113602, 258.0], [281.10321, 164.0], [299.075897, 792.0], [299.113495, 667.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 462.1996 Da; putative annotation: N/A; putative formula: C25H35O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333268", "EXTRACTSCAN": "11729", "SCANS": "11729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-6912000000-ac1e9ff06c0a5cc11b2d"}, "peaks": [[52.373402, 28.0], [56.975399, 29.0], [57.0336, 58.0], [59.0131, 264.0], [59.9884, 28.0], [71.013199, 350.0], [72.992203, 198.0], [75.008102, 153.0], [79.956802, 295.0], [80.9645, 47.0], [85.0289, 691.0], [87.008301, 65.0], [89.023697, 49.0], [92.083397, 227.0], [95.013603, 132.0], [96.959297, 108.0], [99.008698, 113.0], [100.725098, 33.0], [101.024101, 42.0], [106.614899, 30.0], [109.040199, 37.0], [113.024399, 971.0], [127.051102, 224.0], [128.035294, 64.0], [135.044205, 45.0], [145.050995, 62.0], [145.061798, 999.0], [149.316406, 28.0], [153.092194, 411.0], [154.094803, 47.0], [165.092697, 51.0], [175.024994, 289.0], [178.0513, 38.0], [179.071701, 31.0], [193.034897, 60.0], [197.081604, 184.0], [217.048996, 47.0], [223.246506, 31.0], [245.048599, 55.0], [263.104004, 432.0], [264.10791, 43.0], [303.782196, 35.0], [360.439209, 37.0], [372.108093, 74.0], [373.11319, 642.0], [373.153412, 63.0], [374.11499, 50.0], [374.158508, 42.0], [493.035309, 33.0], [637.186218, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid; LC-tDDA; CE40 (delta mass: 43.9642 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_49_EMR_04_Blank_4_Hilic_neg-EMR_04_Blank_4:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333269", "EXTRACTSCAN": "11730", "SCANS": "11730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-e7d6c2da40c44b00568d"}, "peaks": [[41.004799, 239.0], [41.020901, 59.0], [41.998001, 119.0], [45.991199, 109.0], [55.018501, 34.0], [59.0145, 74.0], [65.004601, 55.0], [67.018402, 19.0], [69.033401, 38.0], [79.957199, 41.0], [91.022598, 87.0], [92.975502, 88.0], [93.034302, 999.0], [94.024498, 44.0], [95.049797, 67.0], [95.952499, 22.0], [96.958801, 469.0], [99.006302, 34.0], [109.028999, 572.0], [109.062698, 108.0], [111.007004, 48.0], [113.0354, 24.0], [120.993401, 50.0], [121.064102, 76.0], [122.036003, 101.0], [132.989304, 53.0], [135.086105, 27.0], [136.969193, 201.0], [136.985596, 134.0], [137.028, 266.0], [137.033905, 27.0], [137.063705, 80.0], [137.097702, 397.0], [138.038895, 81.0], [139.035797, 27.0], [140.996597, 109.0], [153.018295, 142.0], [163.039795, 88.0], [180.899307, 62.0], [180.989105, 857.0], [181.009995, 293.0], [181.022095, 139.0], [181.029099, 247.0], [181.050903, 447.0], [181.0746, 62.0], [181.087799, 644.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Oxocyclohexyl)propanoic acid (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_02_serum_01_1772:scan:552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333270", "EXTRACTSCAN": "11731", "SCANS": "11731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9600000000-8a6489f90c37e1599b1a"}, "peaks": [[41.003101, 188.0], [59.013699, 999.0], [66.550499, 24.0], [69.034599, 26.0], [71.013702, 230.0], [74.410103, 24.0], [74.623199, 22.0], [97.065697, 402.0], [99.040703, 26.0], [104.083397, 23.0], [108.445999, 23.0], [109.065804, 66.0], [114.834396, 26.0], [115.254601, 24.0], [118.924103, 60.0], [120.024498, 23.0], [125.097, 152.0], [129.123795, 29.0], [133.392593, 25.0], [151.076401, 66.0], [168.020493, 21.0], [169.087006, 828.0], [173.471497, 38.0], [179.966003, 22.0], [188.399796, 24.0], [194.482697, 28.0], [202.078796, 114.0], [213.076996, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid (delta mass: 35.9769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:2690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333271", "EXTRACTSCAN": "11732", "SCANS": "11732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4400900000-cb56abdd8298d94d0e39"}, "peaks": [[71.014, 161.0], [73.217499, 29.0], [73.476601, 28.0], [82.954697, 48.0], [85.030098, 45.0], [89.025101, 159.0], [101.025398, 240.0], [101.844597, 37.0], [112.374702, 28.0], [113.025803, 48.0], [119.035896, 45.0], [127.161102, 39.0], [168.163498, 30.0], [280.242401, 33.0], [357.0896, 38.0], [443.192902, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 425.2539 Da; putative annotation: N/A; putative formula: C22H31N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.501000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:49:scan:3538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333272", "EXTRACTSCAN": "11733", "SCANS": "11733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190200000-cb7681f1ca381b401f32"}, "peaks": [[78.959503, 65.0], [140.011902, 38.0], [152.995499, 13.0], [196.036606, 64.0], [214.047699, 20.0], [227.201004, 999.0], [424.247314, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 374.2103 Da; putative annotation: N/A; putative formula: C23H34S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_508:scan:7499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333273", "EXTRACTSCAN": "11734", "SCANS": "11734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8930000000-5170e8a1a2bf377d4915"}, "peaks": [[50.300201, 24.0], [53.874699, 24.0], [57.910702, 27.0], [65.780701, 27.0], [66.614998, 31.0], [69.034103, 530.0], [71.049797, 999.0], [72.734398, 23.0], [83.9478, 26.0], [107.049698, 36.0], [118.984901, 27.0], [121.029503, 635.0], [134.037506, 248.0], [135.113693, 26.0], [147.009003, 105.0], [149.097305, 292.0], [165.019196, 60.0], [177.092102, 365.0], [221.082001, 754.0], [250.9319, 27.0], [470.988586, 25.0], [471.474091, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 280.2467 Da; putative annotation: N/A; putative formula: C13H28N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P4_NEG:scan:7257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333274", "EXTRACTSCAN": "11735", "SCANS": "11735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-43be5a5cd0b97583e1cd"}, "peaks": [[50.028198, 21.0], [50.257099, 21.0], [65.001503, 23.0], [67.017502, 21.0], [68.883102, 19.0], [81.696999, 21.0], [132.020203, 47.0], [133.028, 241.0], [137.648193, 20.0], [147.043701, 26.0], [154.824097, 21.0], [160.015503, 184.0], [175.038696, 231.0], [193.049698, 999.0], [219.029297, 41.0], [279.232513, 260.0], [415.873688, 26.0], [473.199707, 23.0], [473.281799, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 472.3538 Da; putative annotation: N/A; putative formula: C34H48O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096930_n:scan:1857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333275", "EXTRACTSCAN": "11736", "SCANS": "11736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0o99-6930000000-ff6e03cfe2af910dfb70"}, "peaks": [[52.910301, 82.0], [59.012299, 633.0], [59.345001, 81.0], [63.5676, 90.0], [71.012398, 473.0], [74.261002, 92.0], [76.076897, 89.0], [78.957397, 107.0], [89.023102, 721.0], [96.958603, 134.0], [97.574097, 106.0], [101.022903, 414.0], [105.253403, 113.0], [107.830101, 99.0], [111.080902, 96.0], [111.208801, 102.0], [112.984001, 723.0], [113.022903, 294.0], [119.033699, 197.0], [125.095802, 217.0], [130.815201, 105.0], [143.033401, 126.0], [161.044098, 161.0], [163.279297, 101.0], [167.798203, 122.0], [169.087708, 115.0], [179.055099, 329.0], [182.334702, 122.0], [187.096893, 129.0], [191.667801, 131.0], [221.065002, 113.0], [225.295395, 102.0], [253.217194, 298.0], [265.148193, 999.0], [318.238098, 127.0], [325.23941, 123.0], [336.225494, 142.0], [529.768799, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 218.0585 Da; putative annotation: N/A; putative formula: C5H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:3781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333276", "EXTRACTSCAN": "11737", "SCANS": "11737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9530000000-c03a2e76267e1b6a00b5"}, "peaks": [[54.202301, 72.0], [57.033298, 111.0], [59.012402, 311.0], [59.944199, 88.0], [71.012497, 319.0], [72.991798, 96.0], [75.007301, 196.0], [75.586197, 87.0], [75.813301, 91.0], [76.2976, 85.0], [77.8153, 82.0], [80.309601, 88.0], [85.028198, 431.0], [95.012199, 105.0], [96.037697, 94.0], [99.007202, 244.0], [107.181396, 98.0], [113.022797, 454.0], [123.007698, 390.0], [167.957504, 90.0], [189.054794, 119.0], [191.560104, 111.0], [199.039703, 128.0], [206.541901, 109.0], [217.049698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 413.4505 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:22853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333277", "EXTRACTSCAN": "11738", "SCANS": "11738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6920080000-abafe3cc469c7d113366"}, "peaks": [[59.016701, 382.0], [59.024101, 57.0], [71.016899, 374.0], [71.028198, 37.0], [72.019798, 49.0], [85.0317, 13.0], [85.037102, 61.0], [89.026199, 999.0], [89.054199, 55.0], [90.031799, 172.0], [101.024498, 307.0], [102.0317, 15.0], [113.027702, 365.0], [119.036697, 962.0], [120.038002, 97.0], [131.036499, 117.0], [143.039093, 70.0], [149.046097, 231.0], [159.028305, 37.0], [161.047806, 416.0], [162.048294, 56.0], [179.0569, 429.0], [180.057693, 196.0], [279.233704, 97.0], [280.234192, 24.0], [280.247192, 73.0], [281.250214, 489.0], [282.243011, 86.0], [282.257111, 269.0], [308.279694, 128.0], [308.308014, 154.0], [501.13501, 33.0], [562.361877, 104.0], [562.393677, 35.0], [562.405579, 138.0], [562.422729, 863.0], [562.47467, 190.0], [562.49408, 277.0], [562.521606, 775.0], [562.544312, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 84.0209 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T3-2-E008_IR002__161:scan:2864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333278", "EXTRACTSCAN": "11739", "SCANS": "11739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-a98dc14e07e921d48acc"}, "peaks": [[58.004398, 54.0], [59.012199, 999.0], [59.325699, 10.0], [71.012199, 569.0], [72.991302, 12.0], [73.028, 18.0], [79.0047, 10.0], [83.012001, 16.0], [84.969498, 10.0], [85.027901, 95.0], [87.007103, 25.0], [89.022697, 341.0], [95.012199, 46.0], [101.022797, 267.0], [113.022903, 161.0], [114.363098, 11.0], [119.033203, 90.0], [143.0327, 22.0], [179.055298, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 392.1024 Da; putative annotation: N/A; putative formula: C15H20N8O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run950:scan:1119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333279", "EXTRACTSCAN": "11740", "SCANS": "11740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdr-5934000000-76eebd9f7bff95f5c941"}, "peaks": [[55.0182, 23.0], [58.005299, 31.0], [59.013199, 349.0], [68.509399, 26.0], [70.859001, 30.0], [71.013397, 523.0], [72.992699, 104.0], [85.029404, 85.0], [87.0084, 55.0], [87.113297, 37.0], [89.0242, 679.0], [101.024399, 212.0], [108.021698, 186.0], [109.029602, 119.0], [113.024498, 209.0], [119.035004, 316.0], [123.045303, 129.0], [131.034805, 45.0], [143.034698, 115.0], [145.029602, 111.0], [149.044907, 30.0], [159.045303, 116.0], [160.052994, 764.0], [161.0242, 49.0], [161.045502, 108.0], [173.060806, 81.0], [175.076599, 79.0], [179.056198, 571.0], [204.042999, 484.0], [217.049698, 45.0], [219.066193, 421.0], [253.085098, 36.0], [281.081787, 88.0], [296.105896, 104.0], [311.129395, 471.0], [355.119202, 999.0], [439.160309, 42.0], [571.15332, 37.0], [571.36499, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 687.4839 Da; putative annotation: N/A; putative formula: C37H70NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1196.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:5709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333280", "EXTRACTSCAN": "11741", "SCANS": "11741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0190040000-3f478933d4a1430ac3e7"}, "peaks": [[56.5877, 27.0], [78.959198, 28.0], [152.995895, 197.0], [227.033401, 60.0], [245.044098, 19.0], [253.218201, 32.0], [281.208801, 24.0], [281.248688, 999.0], [281.289001, 23.0], [385.808197, 11.0], [417.236389, 12.0], [509.2883, 566.0], [1133.788452, 10.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 202.0234 Da; putative annotation: N/A; putative formula: C7H10N2OS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_F1-F12_NEG:scan:3950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333281", "EXTRACTSCAN": "11742", "SCANS": "11742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-e564171682640df3fe33"}, "peaks": [[50.878601, 28.0], [52.2803, 24.0], [52.798302, 25.0], [54.386902, 26.0], [54.955399, 28.0], [66.940399, 27.0], [70.403099, 26.0], [75.293602, 29.0], [76.204597, 30.0], [83.069397, 28.0], [88.885498, 27.0], [94.388802, 29.0], [101.941002, 169.0], [123.044502, 343.0], [132.8535, 29.0], [133.029404, 29.0], [135.734894, 27.0], [145.931, 172.0], [149.024094, 45.0], [150.0327, 153.0], [151.039398, 999.0], [152.043503, 54.0], [154.409103, 31.0], [173.516998, 77.0], [173.525894, 279.0], [294.754486, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 92.0482 Da; putative annotation: N/A; putative formula: C4H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_1_3:scan:174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333282", "EXTRACTSCAN": "11743", "SCANS": "11743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0api-0051900000-d552b76f664297906d52"}, "peaks": [[59.013199, 154.0], [96.960602, 33.0], [233.066803, 782.0], [288.545105, 85.0], [293.0672, 244.0], [373.009399, 97.0], [373.169495, 227.0], [405.200989, 999.0], [433.027802, 70.0], [465.303192, 759.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 193.0738 Da; putative annotation: N/A; putative formula: C10H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:4223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333283", "EXTRACTSCAN": "11744", "SCANS": "11744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-a1daab8c45dfa4b929d6"}, "peaks": [[59.013199, 464.0], [62.466599, 19.0], [64.476799, 17.0], [71.009903, 28.0], [71.013298, 153.0], [73.029198, 31.0], [85.029404, 44.0], [85.800903, 17.0], [99.008698, 31.0], [101.0243, 100.0], [106.640404, 20.0], [113.024399, 78.0], [129.584305, 18.0], [129.599503, 20.0], [159.030197, 44.0], [161.0457, 999.0], [188.056503, 263.0], [190.094299, 55.0], [211.044601, 23.0], [212.075699, 86.0], [238.966003, 20.0], [272.097198, 51.0], [294.073212, 33.0], [294.101013, 62.0], [317.242615, 21.0], [354.119598, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 212.0449 Da; putative annotation: N/A; putative formula: C6H13O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2110167_neg:scan:621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333284", "EXTRACTSCAN": "11745", "SCANS": "11745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9432000000-3c4c5d1351eb7a58b5c7"}, "peaks": [[53.246201, 124.0], [59.013401, 256.0], [62.6623, 102.0], [62.983398, 130.0], [63.387901, 101.0], [70.187798, 106.0], [71.013702, 153.0], [79.004303, 100.0], [85.453201, 102.0], [86.022797, 108.0], [87.4151, 111.0], [89.0243, 999.0], [94.824097, 118.0], [94.8274, 142.0], [101.024399, 287.0], [113.024399, 258.0], [119.035004, 157.0], [121.478104, 95.0], [145.4646, 102.0], [154.363693, 103.0], [179.056, 301.0], [208.986893, 553.0], [235.134796, 102.0], [247.263596, 152.0], [255.370407, 123.0], [300.423706, 153.0], [301.315399, 211.0], [302.499603, 121.0], [316.048187, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 248.1257 Da; putative annotation: N/A; putative formula: C11H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:3684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333285", "EXTRACTSCAN": "11746", "SCANS": "11746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9506000000-79cdfb425ed758950fca"}, "peaks": [[52.494499, 22.0], [55.622299, 21.0], [58.005402, 38.0], [59.0131, 308.0], [65.279999, 26.0], [71.013397, 363.0], [72.315002, 23.0], [72.9925, 62.0], [73.028999, 23.0], [83.013496, 33.0], [85.029198, 150.0], [87.0084, 61.0], [89.024101, 258.0], [92.871101, 24.0], [95.014, 35.0], [101.0242, 209.0], [105.297501, 26.0], [113.024399, 141.0], [115.003502, 82.0], [119.035004, 140.0], [143.034607, 25.0], [172.674393, 27.0], [175.024597, 143.0], [179.056, 26.0], [182.373306, 23.0], [326.284912, 28.0], [337.150085, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 31.0128 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "120.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_GF_3:scan:4804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333286", "EXTRACTSCAN": "11747", "SCANS": "11747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9000000000-592ae904aba44a7bae48"}, "peaks": [[55.017899, 47.0], [58.004902, 68.0], [59.003399, 14.0], [59.007801, 13.0], [59.012699, 999.0], [59.020199, 17.0], [60.016102, 78.0], [71.000504, 11.0], [71.008202, 18.0], [71.012703, 846.0], [71.022797, 13.0], [72.016098, 85.0], [72.991997, 219.0], [73.028397, 16.0], [73.995201, 20.0], [75.007698, 51.0], [83.012703, 82.0], [87.007599, 25.0], [89.023201, 114.0], [90.026604, 15.0], [101.0233, 84.0], [119.024498, 13.0], [119.033699, 112.0], [120.037201, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 146.0367 Da; putative annotation: Massbank: 3-coumaric acid|3-(3-hydroxyphenyl)prop-2-enoic acid; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:6707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333287", "EXTRACTSCAN": "11748", "SCANS": "11748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-2900000000-d8fbf417458783f592a0"}, "peaks": [[50.793301, 58.0], [51.6716, 66.0], [53.877499, 53.0], [58.713799, 56.0], [59.096802, 56.0], [62.7827, 64.0], [63.179798, 65.0], [64.993301, 78.0], [70.217796, 80.0], [75.0084, 117.0], [83.366203, 78.0], [84.903297, 75.0], [85.029198, 147.0], [92.3134, 78.0], [99.008698, 193.0], [100.399399, 70.0], [102.089897, 72.0], [111.002899, 68.0], [118.4608, 68.0], [119.050301, 319.0], [129.019501, 207.0], [135.045303, 232.0], [144.509201, 95.0], [151.584, 79.0], [159.326797, 68.0], [161.024399, 99.0], [163.0401, 874.0], [164.043198, 173.0], [177.040802, 96.0], [179.035202, 618.0], [179.056305, 571.0], [195.050995, 999.0], [201.630905, 71.0], [225.960602, 82.0], [271.5625, 74.0], [274.950989, 74.0], [301.807495, 82.0], [341.088989, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 162.0534 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333288", "EXTRACTSCAN": "11749", "SCANS": "11749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0912010000-a3dae1c75e76e00c83b9"}, "peaks": [[71.012398, 80.0], [89.022903, 95.0], [89.023697, 75.0], [97.028198, 72.0], [101.021103, 127.0], [101.022102, 236.0], [101.023003, 333.0], [101.024002, 286.0], [101.024902, 171.0], [119.034302, 80.0], [143.033203, 107.0], [143.034805, 111.0], [143.036407, 73.0], [161.038101, 93.0], [161.039993, 330.0], [161.041901, 660.0], [161.0439, 999.0], [161.045807, 956.0], [161.047806, 603.0], [161.049698, 277.0], [161.051605, 75.0], [179.050293, 143.0], [179.052597, 270.0], [179.054794, 390.0], [179.057098, 345.0], [179.059402, 210.0], [179.061707, 86.0], [221.062393, 121.0], [221.065506, 165.0], [221.068604, 131.0], [221.071701, 77.0], [263.076599, 90.0], [263.080688, 87.0], [281.087585, 104.0], [281.092102, 93.0], [341.102905, 99.0], [341.108887, 128.0], [341.114899, 99.0], [383.105103, 151.0], [383.112213, 267.0], [383.119293, 358.0], [383.126404, 286.0], [383.133514, 168.0], [425.121399, 73.0], [425.1297, 91.0], [545.148376, 147.0], [545.160522, 252.0], [545.172607, 328.0], [545.18457, 252.0], [545.196716, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 144.0419 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333289", "EXTRACTSCAN": "11750", "SCANS": "11750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5i-8900000000-215e39fab042802b13a7"}, "peaks": [[57.0336, 17.0], [59.012798, 999.0], [71.008499, 21.0], [71.012802, 350.0], [73.028397, 45.0], [75.007698, 77.0], [78.958199, 17.0], [83.013, 15.0], [85.028503, 59.0], [87.007698, 71.0], [89.017097, 18.0], [89.023399, 667.0], [94.028503, 32.0], [97.028198, 15.0], [99.007698, 58.0], [101.023399, 243.0], [103.003304, 14.0], [105.018303, 55.0], [111.0075, 39.0], [113.023499, 103.0], [114.054703, 20.0], [115.039001, 87.0], [116.07, 14.0], [117.018303, 36.0], [119.034203, 54.0], [124.039299, 39.0], [125.023003, 20.0], [128.033997, 40.0], [129.018402, 186.0], [131.034195, 40.0], [143.033493, 39.0], [145.049698, 14.0], [147.029007, 466.0], [147.042892, 16.0], [147.065308, 16.0], [149.985504, 14.0], [154.062103, 24.0], [161.0448, 77.0], [163.060501, 135.0], [171.005402, 20.0], [177.039398, 92.0], [179.054596, 13.0], [181.071106, 571.0], [183.029007, 39.0], [195.050095, 13.0], [205.070999, 33.0], [223.108704, 14.0], [253.119507, 23.0], [279.045013, 24.0], [325.11499, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 344.1623 Da; putative annotation: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol; putative formula: C20H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_H2:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333290", "EXTRACTSCAN": "11751", "SCANS": "11751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9715010000-6f0e3cfcf0468a88656b"}, "peaks": [[59.0131, 625.0], [66.751404, 104.0], [71.013397, 359.0], [73.029198, 103.0], [84.975601, 86.0], [85.029297, 178.0], [89.0242, 281.0], [91.920998, 87.0], [101.024597, 342.0], [113.024597, 174.0], [123.958603, 102.0], [143.036499, 97.0], [165.055695, 272.0], [167.034897, 103.0], [181.050705, 197.0], [197.046295, 177.0], [257.480896, 104.0], [271.865906, 100.0], [277.496094, 98.0], [303.293488, 87.0], [361.165192, 999.0], [371.355804, 102.0], [473.923309, 115.0], [523.218384, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Untitled CollisionEnergy:205060 (delta mass: 79.9539 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_NEG:scan:1359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333291", "EXTRACTSCAN": "11752", "SCANS": "11752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1910000000-596aac79bc8c261e1167"}, "peaks": [[67.018402, 32.0], [67.018898, 28.0], [79.956001, 51.0], [79.956703, 87.0], [79.957298, 103.0], [79.958, 74.0], [79.958702, 40.0], [96.958099, 29.0], [96.959, 60.0], [96.9599, 89.0], [96.9608, 81.0], [96.9617, 50.0], [131.0345, 59.0], [131.035904, 115.0], [131.037292, 166.0], [131.038696, 145.0], [131.0401, 88.0], [131.041595, 35.0], [144.042496, 42.0], [144.044098, 76.0], [144.045807, 103.0], [144.047394, 83.0], [144.048996, 48.0], [146.057007, 43.0], [146.058701, 97.0], [146.060303, 155.0], [146.061996, 170.0], [146.063705, 116.0], [146.065399, 60.0], [159.028397, 35.0], [159.030304, 69.0], [159.032196, 101.0], [159.034103, 90.0], [159.035995, 55.0], [174.0495, 122.0], [174.051605, 414.0], [174.053802, 740.0], [174.056, 999.0], [174.058197, 810.0], [174.060303, 484.0], [174.0625, 182.0], [174.064697, 61.0], [174.066895, 29.0], [174.071503, 33.0], [254.004807, 101.0], [254.008606, 187.0], [254.012497, 265.0], [254.016296, 231.0], [254.020096, 142.0], [254.024002, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 60.0514 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "708.681000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_53.109:scan:3365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333292", "EXTRACTSCAN": "11753", "SCANS": "11753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0003009000-94f2925643dd990084cc"}, "peaks": [[59.014999, 20.0], [237.222305, 50.0], [263.238007, 44.0], [268.263702, 13.0], [349.348114, 88.0], [366.372406, 69.0], [367.355286, 51.0], [392.388214, 340.0], [408.383209, 49.0], [420.426788, 11.0], [600.606323, 62.0], [616.598572, 66.0], [618.616089, 115.0], [630.521118, 23.0], [648.524109, 18.0], [648.623596, 999.0], [662.647278, 11.0], [708.495483, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-one (delta mass: 67.9921 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolLyoph:scan:1481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333293", "EXTRACTSCAN": "11754", "SCANS": "11754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-17bb64a08d221e5183ab"}, "peaks": [[59.0135, 24.0], [70.0569, 10.0], [84.045197, 12.0], [140.070801, 12.0], [156.066406, 25.0], [158.082108, 20.0], [184.0625, 13.0], [202.056396, 19.0], [202.072098, 999.0], [242.052505, 21.0], [270.043793, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 121.0608 Da; putative annotation: N/A; putative formula: CH7N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333294", "EXTRACTSCAN": "11755", "SCANS": "11755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-a6e1da9ef86fd0d4d8a8"}, "peaks": [[56.6614, 18.0], [57.034302, 34.0], [57.095402, 19.0], [59.013599, 295.0], [67.613701, 22.0], [71.013802, 131.0], [72.017097, 20.0], [72.992996, 45.0], [75.008598, 188.0], [75.396301, 21.0], [76.012299, 24.0], [85.029404, 488.0], [86.032997, 161.0], [86.0401, 18.0], [87.008598, 112.0], [87.702797, 24.0], [88.011803, 29.0], [89.024498, 95.0], [95.013603, 157.0], [96.017303, 54.0], [99.008797, 229.0], [100.0121, 70.0], [103.0037, 80.0], [113.016296, 33.0], [113.024399, 999.0], [113.032501, 32.0], [114.027702, 588.0], [115.003799, 63.0], [117.019402, 128.0], [118.022697, 46.0], [119.050102, 385.0], [120.053596, 572.0], [125.508301, 23.0], [129.019196, 67.0], [130.022797, 56.0], [157.014496, 24.0], [161.160294, 23.0], [170.585495, 22.0], [175.024704, 143.0], [176.028595, 91.0], [209.444504, 22.0], [216.067398, 54.0], [219.701294, 27.0], [220.562393, 27.0], [291.772095, 22.0], [296.085388, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 75.9983 Da; putative annotation: N/A; putative formula: C2H4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:1857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333295", "EXTRACTSCAN": "11756", "SCANS": "11756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9210000000-aa627e90aacdd511782f"}, "peaks": [[54.021999, 22.0], [58.930698, 23.0], [59.012798, 44.0], [63.816002, 24.0], [71.013, 104.0], [72.992203, 47.0], [74.356598, 22.0], [74.989998, 999.0], [77.200798, 25.0], [80.914497, 25.0], [84.008102, 23.0], [87.007797, 51.0], [88.987099, 49.0], [89.229797, 22.0], [94.979698, 37.0], [98.023804, 23.0], [100.0261, 30.0], [101.803299, 21.0], [102.5326, 23.0], [115.002701, 69.0], [119.795097, 25.0], [140.797607, 27.0], [144.981003, 28.0], [149.008896, 72.0], [150.988205, 28.0], [166.515305, 25.0], [219.968506, 44.0], [223.028107, 133.0], [227.523407, 25.0], [228.221298, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 524.3367 Da; putative annotation: N/A; putative formula: C25H41N12O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333296", "EXTRACTSCAN": "11757", "SCANS": "11757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-5900051000-82db025e9163e0af48e0"}, "peaks": [[59.012402, 138.0], [71.012604, 580.0], [73.028099, 178.0], [85.028198, 123.0], [89.0233, 150.0], [90.367897, 31.0], [97.028801, 29.0], [99.007401, 90.0], [101.023102, 528.0], [101.817299, 32.0], [112.531303, 35.0], [113.023201, 285.0], [119.033897, 44.0], [125.023399, 40.0], [143.034607, 81.0], [159.029297, 90.0], [161.044907, 999.0], [166.151505, 30.0], [173.044693, 39.0], [175.041595, 31.0], [193.050293, 36.0], [345.420685, 32.0], [353.894714, 34.0], [385.265808, 50.0], [507.296906, 862.0], [547.328491, 121.0], [565.338989, 491.0], [639.373413, 308.0], [685.362793, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 654.3626 Da; putative annotation: N/A; putative formula: C45H51O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333297", "EXTRACTSCAN": "11758", "SCANS": "11758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-9800001600-5ddd88d57443a4b046df"}, "peaks": [[59.012501, 90.0], [61.7393, 31.0], [66.295601, 33.0], [68.529701, 76.0], [71.012497, 515.0], [73.028198, 134.0], [76.815002, 33.0], [80.311897, 34.0], [81.7379, 31.0], [85.028397, 174.0], [89.023003, 135.0], [92.211502, 29.0], [97.028198, 44.0], [99.007401, 83.0], [101.023201, 535.0], [113.023399, 281.0], [119.033897, 65.0], [125.023003, 36.0], [143.033997, 81.0], [159.029495, 58.0], [161.044601, 379.0], [328.31189, 32.0], [387.983002, 40.0], [607.349304, 180.0], [769.402771, 999.0], [815.410278, 105.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 448.3181 Da; putative annotation: N/A; putative formula: C24H36N10O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333298", "EXTRACTSCAN": "11759", "SCANS": "11759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4400209000-f1e0f385576071bc8146"}, "peaks": [[59.0126, 32.0], [67.560204, 26.0], [71.012497, 176.0], [73.028198, 82.0], [83.012703, 28.0], [85.028198, 79.0], [87.007401, 12.0], [89.022903, 19.0], [95.012604, 11.0], [99.007599, 41.0], [101.023201, 280.0], [113.023201, 128.0], [143.033997, 11.0], [159.029099, 24.0], [161.044601, 93.0], [447.312103, 240.0], [609.365173, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380543-01![(2R,3S,4S,5R,6R)-6-[(5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 762.685 Da; putative annotation: N/A; putative formula: C47H90N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1269.800000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_GA7_01_3022:scan:241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333299", "EXTRACTSCAN": "11760", "SCANS": "11760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0193010000-9bf1df4c992df61b5e46"}, "peaks": [[92.908897, 13.0], [125.0214, 15.0], [135.079498, 15.0], [148.105499, 11.0], [169.012802, 188.0], [175.0392, 38.0], [187.306702, 14.0], [194.267502, 15.0], [211.024094, 281.0], [241.049698, 27.0], [271.046509, 999.0], [272.047394, 125.0], [308.989288, 13.0], [331.067902, 481.0], [332.070496, 15.0], [507.116486, 233.0], [508.11731, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 42.0099 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:90", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333300", "EXTRACTSCAN": "11761", "SCANS": "11761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9220000000-2cf15f53211fd17a6ae6"}, "peaks": [[55.017502, 91.0], [57.033199, 139.0], [59.012501, 677.0], [64.589104, 33.0], [67.017601, 30.0], [68.792702, 29.0], [68.996902, 65.0], [69.033096, 107.0], [71.012497, 714.0], [71.485397, 31.0], [72.991798, 689.0], [73.028198, 188.0], [75.007401, 760.0], [78.957703, 508.0], [79.956001, 460.0], [80.963799, 564.0], [83.012604, 144.0], [83.049004, 57.0], [85.028198, 771.0], [87.0075, 342.0], [89.022903, 60.0], [95.012497, 125.0], [97.028198, 122.0], [99.0075, 267.0], [101.023201, 321.0], [103.002602, 85.0], [105.0177, 117.0], [111.007202, 64.0], [111.0438, 36.0], [113.023003, 497.0], [115.002098, 34.0], [117.0177, 92.0], [129.017593, 95.0], [129.881195, 35.0], [131.033295, 44.0], [147.010406, 37.0], [153.017807, 52.0], [155.033707, 39.0], [175.023804, 76.0], [177.327194, 31.0], [191.001297, 66.0], [191.018097, 67.0], [203.265701, 35.0], [216.908905, 60.0], [217.035294, 77.0], [234.912506, 251.0], [234.990906, 156.0], [235.028503, 75.0], [235.0457, 999.0], [235.082397, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 272.1624 Da; putative annotation: N/A; putative formula: C14H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:5701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333301", "EXTRACTSCAN": "11762", "SCANS": "11762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9810200000-f21cb2b63d9314d327f6"}, "peaks": [[59.013199, 512.0], [60.389198, 50.0], [67.253502, 51.0], [71.013298, 398.0], [85.028999, 70.0], [89.024101, 999.0], [101.0243, 436.0], [112.985703, 302.0], [113.024399, 288.0], [119.035004, 295.0], [143.035004, 84.0], [146.853394, 52.0], [149.0457, 86.0], [161.045502, 230.0], [179.056, 165.0], [220.768097, 55.0], [240.440094, 73.0], [243.939606, 51.0], [246.976303, 57.0], [270.242615, 59.0], [385.597992, 68.0], [396.299988, 59.0], [405.212494, 373.0], [406.21759, 152.0], [425.278595, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 89.8202 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.843000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:1531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333302", "EXTRACTSCAN": "11763", "SCANS": "11763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-7192000000-603dea6dca239bfaf267"}, "peaks": [[78.960197, 244.0], [96.968803, 999.0], [101.024803, 125.0], [168.990707, 161.0], [232.8564, 636.0], [232.868805, 142.0], [250.859802, 76.0], [250.874405, 196.0], [259.027313, 349.0], [349.055786, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 293.8271 Da; putative annotation: N/A; putative formula: C4H6O-1S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.873000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_F8:scan:68", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333303", "EXTRACTSCAN": "11764", "SCANS": "11764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-9701000000-b8097cfc1aee20a01105"}, "peaks": [[53.346298, 111.0], [53.3489, 111.0], [54.646099, 111.0], [59.013199, 445.0], [59.8419, 130.0], [68.329102, 122.0], [71.013298, 496.0], [89.0243, 999.0], [96.814903, 127.0], [99.823799, 123.0], [101.0243, 623.0], [113.024498, 427.0], [113.448097, 125.0], [117.019501, 149.0], [119.183197, 125.0], [131.035507, 445.0], [140.986496, 175.0], [147.393906, 153.0], [179.056305, 154.0], [263.08139, 150.0], [333.9151, 145.0], [383.118713, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 188.12 Da; putative annotation: N/A; putative formula: C13H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_B3:scan:1072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333304", "EXTRACTSCAN": "11765", "SCANS": "11765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8900000000-ffa49ac651cbbf85d591"}, "peaks": [[57.034, 65.0], [59.0103, 16.0], [59.013199, 302.0], [71.009598, 15.0], [71.013397, 174.0], [72.992699, 185.0], [73.028999, 81.0], [75.008301, 92.0], [83.013496, 15.0], [83.049896, 20.0], [85.029198, 652.0], [87.008499, 47.0], [89.0242, 109.0], [95.013802, 207.0], [95.050003, 11.0], [99.008797, 163.0], [99.0448, 11.0], [101.024498, 67.0], [103.0037, 132.0], [111.009102, 14.0], [113.024597, 999.0], [115.0037, 39.0], [115.0401, 17.0], [117.0196, 46.0], [125.097099, 22.0], [129.019608, 51.0], [131.034897, 72.0], [133.014404, 24.0], [139.076706, 23.0], [157.014297, 31.0], [159.117905, 190.0], [159.1297, 17.0], [163.025696, 13.0], [175.024597, 110.0], [187.098801, 15.0], [193.0354, 446.0], [199.096298, 11.0], [203.108002, 16.0], [205.123306, 109.0], [228.482407, 11.0], [258.875214, 11.0], [381.192505, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 522.0478 Da; putative annotation: N/A; putative formula: C23H22O8S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333305", "EXTRACTSCAN": "11766", "SCANS": "11766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-7922010000-7dedfeac09992dc5ceec"}, "peaks": [[59.013901, 460.0], [65.884201, 51.0], [69.034798, 51.0], [71.013901, 611.0], [72.993202, 70.0], [73.029297, 141.0], [83.013802, 162.0], [85.029503, 142.0], [87.008499, 59.0], [89.024597, 231.0], [97.029503, 172.0], [97.846397, 46.0], [101.024597, 444.0], [101.875702, 54.0], [113.0243, 140.0], [119.035103, 112.0], [125.0243, 62.0], [127.335602, 46.0], [143.0345, 107.0], [161.045593, 999.0], [163.550598, 47.0], [179.050797, 391.0], [191.765594, 49.0], [197.902695, 44.0], [212.780594, 159.0], [212.804794, 125.0], [214.920303, 69.0], [221.045197, 209.0], [221.486694, 63.0], [263.040802, 91.0], [281.049194, 91.0], [304.797394, 86.0], [304.838501, 111.0], [341.061798, 108.0], [383.066711, 398.0], [421.265289, 52.0], [425.070099, 101.0], [531.470276, 58.0], [545.095093, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 326.0844 Da; putative annotation: N/A; putative formula: C24H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333306", "EXTRACTSCAN": "11767", "SCANS": "11767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-04cb16326748308e1762"}, "peaks": [[59.013199, 29.0], [71.013397, 29.0], [72.992699, 49.0], [73.029099, 62.0], [85.029198, 61.0], [89.0242, 30.0], [93.034302, 21.0], [99.008499, 12.0], [101.0243, 42.0], [104.035103, 13.0], [111.044998, 16.0], [113.024399, 170.0], [114.027603, 13.0], [119.034897, 10.0], [129.019394, 17.0], [131.034897, 72.0], [157.014297, 16.0], [173.045502, 40.0], [174.048599, 28.0], [175.024704, 69.0], [179.056396, 11.0], [191.056107, 999.0], [192.059494, 79.0], [205.035095, 15.0], [325.077911, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Argaminolic  A (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:4958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333307", "EXTRACTSCAN": "11768", "SCANS": "11768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1930000000-dde5d0c2d47ad7caf617"}, "peaks": [[69.033203, 269.0], [78.005402, 115.0], [96.952003, 115.0], [107.034698, 269.0], [108.047699, 134.0], [134.040802, 115.0], [151.025101, 134.0], [158.056793, 115.0], [165.011902, 115.0], [176.068298, 999.0], [178.043106, 269.0], [178.931198, 115.0], [202.081696, 115.0], [220.055695, 538.0], [247.983994, 115.0], [264.154205, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 45.0359 Da; putative annotation: N/A; putative formula: H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:4840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333308", "EXTRACTSCAN": "11769", "SCANS": "11769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-856f71602018f64fc8b8"}, "peaks": [[71.014, 66.0], [72.993202, 10.0], [73.029701, 139.0], [81.035004, 15.0], [83.014297, 38.0], [85.029999, 134.0], [87.009399, 18.0], [89.025101, 93.0], [93.035301, 12.0], [97.030296, 50.0], [99.045998, 10.0], [101.025299, 49.0], [113.025597, 17.0], [131.035294, 210.0], [133.051102, 25.0], [137.024597, 16.0], [147.044693, 39.0], [161.044601, 999.0], [164.070801, 121.0], [206.080994, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltyramine (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:11_1_clavu_M_SAMPLE_OE_5-Media_7_A11_Neg:scan:2046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333309", "EXTRACTSCAN": "11770", "SCANS": "11770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3920000000-0e41ec1611b3fd8d8465"}, "peaks": [[79.955902, 133.0], [80.963699, 365.0], [82.039299, 11.0], [96.043999, 29.0], [106.040604, 33.0], [107.048897, 12.0], [108.020103, 14.0], [110.023201, 17.0], [110.034698, 11.0], [119.048798, 66.0], [136.075607, 37.0], [140.034103, 46.0], [178.086304, 999.0], [195.068695, 10.0], [222.007202, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 275.1001 Da; putative annotation: N/A; putative formula: C11H17NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:5468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333310", "EXTRACTSCAN": "11771", "SCANS": "11771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4r-5910000000-923098762ed98d610f0b"}, "peaks": [[55.018101, 31.0], [58.005199, 42.0], [58.029202, 71.0], [59.0131, 301.0], [71.013298, 110.0], [72.9925, 88.0], [73.113701, 10.0], [77.566498, 12.0], [78.958397, 12.0], [80.0504, 18.0], [82.029701, 13.0], [83.013397, 63.0], [87.008499, 22.0], [89.024101, 798.0], [100.040298, 536.0], [100.046898, 18.0], [101.0243, 480.0], [109.029701, 15.0], [112.040298, 37.0], [119.034897, 999.0], [126.055801, 24.0], [135.268204, 11.0], [140.035004, 32.0], [142.050598, 56.0], [147.992905, 11.0], [154.050705, 85.0], [160.061203, 41.0], [166.050003, 20.0], [168.067596, 11.0], [174.799805, 11.0], [177.735397, 10.0], [184.061295, 63.0], [202.071793, 44.0], [220.082504, 432.0], [225.087204, 13.0], [254.688797, 12.0], [345.129608, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU057552 Heptylparaben|heptyl 4-hydroxybenzoate (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_506:scan:8670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333311", "EXTRACTSCAN": "11772", "SCANS": "11772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5960000000-3d384cf7c50fd9a485e5"}, "peaks": [[55.846001, 63.0], [66.555099, 74.0], [71.701797, 51.0], [82.0261, 55.0], [91.9095, 106.0], [93.034302, 392.0], [95.013603, 129.0], [99.925903, 65.0], [101.515602, 57.0], [108.021797, 137.0], [113.417397, 56.0], [121.066101, 59.0], [136.016495, 635.0], [137.024399, 455.0], [180.274094, 54.0], [208.287704, 54.0], [235.133896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 362.23 Da; putative annotation: N/A; putative formula: C18H34O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333312", "EXTRACTSCAN": "11773", "SCANS": "11773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m60-9501300000-d7ff8c66b84d1e357e49"}, "peaks": [[53.473099, 18.0], [53.476101, 42.0], [55.018299, 71.0], [57.034, 44.0], [59.013302, 698.0], [69.034103, 12.0], [71.013397, 577.0], [72.992699, 19.0], [73.029099, 217.0], [83.013496, 104.0], [85.029198, 287.0], [85.0345, 11.0], [87.0084, 33.0], [89.0242, 153.0], [95.013603, 42.0], [97.029404, 20.0], [99.008598, 77.0], [101.018799, 11.0], [101.0243, 705.0], [113.024498, 279.0], [119.034897, 36.0], [125.024399, 23.0], [129.019699, 11.0], [131.035202, 14.0], [143.034698, 44.0], [159.0298, 60.0], [161.045502, 304.0], [179.056396, 20.0], [221.067398, 16.0], [263.077087, 11.0], [319.212494, 353.0], [481.264801, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 344.256 Da; putative annotation: N/A; putative formula: C19H36O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333313", "EXTRACTSCAN": "11774", "SCANS": "11774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9501010000-df2c1b1f4792b0fe1d2b"}, "peaks": [[51.793999, 84.0], [51.8167, 90.0], [54.171299, 83.0], [59.012901, 999.0], [68.0728, 91.0], [68.391296, 93.0], [71.013, 626.0], [73.028702, 102.0], [83.013199, 108.0], [85.028999, 157.0], [89.023804, 668.0], [95.013496, 134.0], [101.0242, 830.0], [105.049599, 103.0], [113.024399, 370.0], [119.034798, 175.0], [179.055496, 144.0], [193.957504, 155.0], [198.887497, 105.0], [243.980392, 114.0], [263.516693, 107.0], [293.333405, 100.0], [300.694885, 128.0], [361.260986, 333.0], [500.882294, 125.0], [523.313171, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 136.0522 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:1378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333314", "EXTRACTSCAN": "11775", "SCANS": "11775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-6901200000-8a41ba6878472d91c833"}, "peaks": [[57.033199, 107.0], [59.0126, 600.0], [60.913101, 70.0], [71.012497, 669.0], [73.352798, 70.0], [76.576599, 78.0], [76.718903, 73.0], [76.8927, 79.0], [85.028, 497.0], [85.404404, 77.0], [89.023102, 508.0], [95.012703, 190.0], [100.038902, 86.0], [101.023201, 150.0], [102.934898, 60.0], [108.020302, 670.0], [109.028, 478.0], [113.022903, 999.0], [119.033203, 82.0], [123.043602, 291.0], [127.836899, 84.0], [130.167099, 77.0], [135.043503, 178.0], [153.018005, 314.0], [153.054901, 388.0], [161.043503, 170.0], [173.636398, 76.0], [315.108093, 527.0], [318.775604, 75.0], [409.69751, 94.0], [477.172791, 845.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 181.1296 Da; putative annotation: N/A; putative formula: C11H19NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:1910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333315", "EXTRACTSCAN": "11776", "SCANS": "11776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1932000000-e6348c4d1550799cba98"}, "peaks": [[58.028198, 17.0], [59.012402, 91.0], [78.957497, 25.0], [92.023697, 32.0], [96.958397, 21.0], [96.968002, 75.0], [114.017998, 20.0], [125.070099, 14.0], [127.049599, 11.0], [128.033493, 38.0], [135.029404, 999.0], [136.033295, 11.0], [143.080795, 10.0], [145.096405, 113.0], [147.027802, 11.0], [148.042007, 16.0], [168.041504, 29.0], [171.0392, 32.0], [171.075897, 26.0], [180.064606, 81.0], [183.0952, 11.0], [195.112, 22.0], [201.085999, 11.0], [201.105896, 14.0], [213.123093, 13.0], [220.295807, 14.0], [230.149399, 11.0], [242.078201, 166.0], [255.133102, 12.0], [256.128815, 155.0], [257.111603, 22.0], [272.158997, 29.0], [274.139099, 56.0], [286.102112, 19.0], [298.1409, 40.0], [299.122314, 17.0], [316.116791, 23.0], [316.149811, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098446_n:scan:154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333316", "EXTRACTSCAN": "11777", "SCANS": "11777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9300000000-b65faa7a19a862c3ac90"}, "peaks": [[52.0173, 73.0], [53.394001, 84.0], [56.1175, 82.0], [59.012299, 361.0], [69.401299, 84.0], [71.012398, 247.0], [75.007401, 100.0], [76.488403, 82.0], [87.007202, 156.0], [89.023003, 618.0], [90.293297, 80.0], [96.958801, 999.0], [99.008003, 77.0], [100.779099, 91.0], [101.023201, 411.0], [113.023102, 277.0], [114.384399, 80.0], [119.033699, 149.0], [124.645798, 106.0], [148.008804, 86.0], [161.238693, 95.0], [221.066299, 175.0], [365.110992, 148.0], [449.787811, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 359.836 Da; putative annotation: N/A; putative formula: C11H4S7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "538.892000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098463_n:scan:102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333317", "EXTRACTSCAN": "11778", "SCANS": "11778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iu9-7922000000-c16cf5f4c0b76460b271"}, "peaks": [[55.188999, 21.0], [59.009701, 26.0], [59.012402, 375.0], [71.012398, 462.0], [73.028, 206.0], [83.012299, 66.0], [85.028, 31.0], [87.007301, 91.0], [89.023003, 778.0], [92.926498, 417.0], [94.923599, 366.0], [96.9207, 50.0], [97.027901, 131.0], [101.023003, 750.0], [111.054298, 26.0], [113.023003, 379.0], [115.038597, 55.0], [119.033203, 198.0], [125.023598, 27.0], [128.890701, 46.0], [130.887894, 48.0], [131.0336, 62.0], [140.916595, 37.0], [143.0336, 228.0], [144.868103, 34.0], [146.865997, 29.0], [150.885895, 34.0], [152.882797, 53.0], [158.843201, 34.0], [161.044403, 634.0], [175.183502, 29.0], [178.423798, 35.0], [179.055206, 999.0], [208.844406, 52.0], [210.841797, 63.0], [221.066498, 416.0], [228.842804, 49.0], [234.859406, 114.0], [236.856903, 66.0], [261.687988, 36.0], [263.077606, 34.0], [268.802887, 64.0], [270.797913, 42.0], [276.832214, 31.0], [296.840515, 37.0], [323.098389, 62.0], [341.108093, 184.0], [383.119995, 854.0], [503.162292, 142.0], [539.138123, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 112.025 Da; putative annotation: N/A; putative formula: N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD6-0803-NEG:scan:2209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333318", "EXTRACTSCAN": "11779", "SCANS": "11779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-0496000000-1d3762f964602634dc7f"}, "peaks": [[128.037903, 249.0], [143.048203, 313.0], [167.052597, 135.0], [179.046799, 105.0], [210.092407, 75.0], [229.005905, 79.0], [229.016998, 178.0], [254.084, 292.0], [272.095215, 664.0], [288.063995, 266.0], [306.058105, 46.0], [306.085693, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 280.0559 Da; putative annotation: N/A; putative formula: C17H12O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333319", "EXTRACTSCAN": "11780", "SCANS": "11780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4j-4921000000-46e028c946e96fb1fdb6"}, "peaks": [[71.008797, 29.0], [71.012604, 560.0], [72.991798, 109.0], [73.028297, 159.0], [83.012604, 83.0], [85.028397, 278.0], [87.007401, 101.0], [89.023201, 621.0], [96.958801, 31.0], [99.007797, 152.0], [99.043701, 114.0], [99.924599, 118.0], [101.0233, 999.0], [103.9188, 113.0], [104.927002, 113.0], [111.007698, 301.0], [113.0233, 361.0], [115.919403, 36.0], [116.927101, 62.0], [118.965103, 27.0], [119.033997, 350.0], [125.023499, 149.0], [128.034103, 107.0], [131.033707, 71.0], [135.065308, 174.0], [136.990601, 31.0], [141.0159, 34.0], [143.033798, 115.0], [144.957901, 35.0], [146.959595, 35.0], [147.029007, 37.0], [149.044495, 34.0], [159.028397, 76.0], [161.044693, 731.0], [167.0336, 34.0], [174.954803, 66.0], [179.034195, 40.0], [179.054993, 107.0], [191.0186, 31.0], [212.970901, 27.0], [213.001099, 28.0], [231.011505, 235.0], [251.113998, 159.0], [265.129608, 581.0], [297.118896, 343.0], [298.122711, 36.0], [315.072113, 29.0], [353.073395, 32.0], [397.171997, 421.0], [441.162109, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 234.11 Da; putative annotation: N/A; putative formula: C10H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:3971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333320", "EXTRACTSCAN": "11781", "SCANS": "11781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0odi-9620200000-338421b9e9d655070010"}, "peaks": [[59.0135, 999.0], [60.6838, 96.0], [61.988098, 185.0], [65.302597, 115.0], [71.013802, 925.0], [72.993103, 146.0], [80.090897, 99.0], [83.013702, 124.0], [85.029404, 187.0], [89.0243, 670.0], [101.0243, 848.0], [102.731102, 117.0], [112.277901, 109.0], [113.0242, 378.0], [119.034302, 503.0], [146.966202, 120.0], [161.045303, 233.0], [179.056595, 167.0], [216.285507, 412.0], [251.113693, 432.0], [413.16449, 949.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 526.1932 Da; putative annotation: N/A; putative formula: C39H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B2:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333321", "EXTRACTSCAN": "11782", "SCANS": "11782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-7900000000-3397150268d4517da9f4"}, "peaks": [[57.034901, 23.0], [59.014099, 307.0], [69.035004, 53.0], [71.014099, 530.0], [72.993401, 101.0], [73.0298, 399.0], [81.035202, 35.0], [83.014198, 88.0], [85.0299, 387.0], [87.009102, 531.0], [87.015999, 26.0], [89.024498, 32.0], [95.014297, 41.0], [96.960701, 46.0], [97.0299, 179.0], [99.009399, 30.0], [99.045303, 17.0], [101.024902, 284.0], [103.040802, 60.0], [111.0093, 29.0], [113.025002, 999.0], [115.004402, 70.0], [115.040802, 38.0], [125.025101, 107.0], [127.040802, 22.0], [129.020004, 30.0], [131.035706, 250.0], [133.545502, 16.0], [143.035797, 80.0], [155.035706, 74.0], [157.014801, 146.0], [161.046204, 181.0], [173.046402, 351.0], [173.184494, 20.0], [174.444397, 16.0], [175.005493, 17.0], [175.025497, 745.0], [175.054398, 19.0], [176.029297, 21.0], [203.057098, 80.0], [215.056, 81.0], [217.036102, 40.0], [259.048401, 42.0], [337.079712, 44.0], [557.173584, 292.0], [641.072021, 17.0], [641.190186, 84.0], [659.205017, 50.0], [718.568726, 17.0], [719.229492, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 922.2499 Da; putative annotation: N/A; putative formula: C47H42N10O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1097.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B2:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333322", "EXTRACTSCAN": "11783", "SCANS": "11783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8910000000-41e130fbdd4d204680cc"}, "peaks": [[57.035099, 29.0], [59.014198, 111.0], [63.6217, 28.0], [69.034897, 54.0], [71.014099, 201.0], [72.9935, 93.0], [73.0298, 284.0], [78.959297, 79.0], [83.014198, 54.0], [85.0298, 515.0], [85.036102, 51.0], [87.009102, 999.0], [89.025002, 32.0], [95.014297, 68.0], [96.960602, 102.0], [97.0299, 168.0], [99.009201, 36.0], [100.040901, 60.0], [101.024696, 150.0], [103.040703, 120.0], [108.766899, 26.0], [113.024902, 999.0], [113.034897, 57.0], [115.004303, 125.0], [125.025497, 47.0], [129.019806, 55.0], [131.035797, 149.0], [154.0522, 45.0], [157.014999, 221.0], [173.046402, 272.0], [175.025604, 779.0], [215.057404, 88.0], [216.052902, 37.0], [217.036301, 352.0], [357.688599, 29.0], [495.10199, 67.0], [537.111206, 178.0], [555.12561, 56.0], [699.159119, 81.0], [717.176208, 105.0], [759.18927, 77.0], [875.190613, 123.0], [917.208923, 115.0], [1095.765991, 32.0], [1097.260742, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 614.2803 Da; putative annotation: N/A; putative formula: C33H34N12O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "763.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T2_neg_1:scan:613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333323", "EXTRACTSCAN": "11784", "SCANS": "11784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9300000000-73d08c3b85c56b262c2b"}, "peaks": [[58.422401, 100.0], [59.012901, 486.0], [60.579201, 103.0], [61.343201, 96.0], [68.209503, 119.0], [71.012901, 652.0], [80.671501, 119.0], [85.028603, 348.0], [89.0233, 999.0], [113.023102, 376.0], [131.0336, 203.0], [136.041199, 96.0], [149.045105, 351.0], [153.055496, 105.0], [161.045395, 202.0], [224.994095, 237.0], [427.636108, 107.0], [613.598328, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 164.0033 Da; putative annotation: N/A; putative formula: C8H5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:6156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333324", "EXTRACTSCAN": "11785", "SCANS": "11785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-5891000000-807678d9f93c0e6fae56"}, "peaks": [[57.0331, 20.0], [59.012299, 190.0], [71.012299, 31.0], [75.007202, 88.0], [78.957497, 18.0], [85.027901, 216.0], [87.007301, 28.0], [89.022797, 29.0], [95.012199, 76.0], [99.007004, 96.0], [103.001999, 51.0], [107.048401, 130.0], [113.022697, 711.0], [114.026398, 11.0], [115.002296, 14.0], [117.017197, 50.0], [118.967903, 85.0], [129.017593, 36.0], [141.003799, 11.0], [141.014893, 38.0], [157.013306, 24.0], [175.022903, 164.0], [200.954193, 41.0], [201.023407, 197.0], [219.931198, 32.0], [257.013702, 10.0], [265.069702, 20.0], [282.953705, 44.0], [283.030487, 41.0], [283.080109, 999.0], [284.083588, 26.0], [301.982697, 10.0], [365.082092, 223.0], [365.192596, 12.0], [366.083801, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 46.0783 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_R:scan:1394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333325", "EXTRACTSCAN": "11786", "SCANS": "11786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001m-2952000000-8d15c432e41e055a6136"}, "peaks": [[60.992401, 11.0], [63.961899, 236.0], [64.969803, 182.0], [79.956802, 46.0], [80.964699, 26.0], [106.980499, 31.0], [124.007004, 35.0], [139.993805, 229.0], [141.001694, 728.0], [142.004395, 28.0], [164.074997, 289.0], [165.078003, 11.0], [198.059402, 768.0], [199.062393, 47.0], [240.106003, 118.0], [258.117004, 11.0], [284.0961, 999.0], [285.099091, 129.0], [290.986389, 24.0], [310.993591, 10.0], [330.174713, 491.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 559.3849 Da; putative annotation: N/A; putative formula: C37H53NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "722.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:4625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333326", "EXTRACTSCAN": "11787", "SCANS": "11787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9800010100-2decd74bb3b3c3b0f80b"}, "peaks": [[55.017899, 50.0], [57.033501, 34.0], [59.012699, 683.0], [62.272999, 16.0], [67.134399, 14.0], [70.0672, 16.0], [71.012703, 694.0], [73.028397, 443.0], [75.007599, 26.0], [79.673897, 16.0], [83.012703, 108.0], [85.028397, 461.0], [87.0075, 24.0], [89.023399, 155.0], [91.502098, 15.0], [94.120003, 20.0], [94.317101, 16.0], [95.012802, 61.0], [97.108398, 20.0], [99.007599, 117.0], [101.023399, 999.0], [103.039001, 175.0], [105.460602, 17.0], [113.023399, 457.0], [119.033897, 63.0], [129.018402, 29.0], [143.033905, 66.0], [145.049698, 29.0], [159.0289, 121.0], [161.044495, 727.0], [163.060303, 84.0], [176.5578, 17.0], [190.803101, 20.0], [220.0923, 27.0], [275.208588, 17.0], [276.932892, 17.0], [304.228607, 17.0], [438.286499, 20.0], [570.254089, 25.0], [576.390015, 486.0], [722.448181, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 510.2829 Da; putative annotation: N/A; putative formula: C27H42O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333327", "EXTRACTSCAN": "11788", "SCANS": "11788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-6910001000-6652d90c715ab6f09f42"}, "peaks": [[53.409401, 14.0], [57.033501, 18.0], [59.012798, 490.0], [70.088203, 11.0], [71.012703, 278.0], [73.028397, 247.0], [81.033401, 20.0], [83.012703, 80.0], [85.028397, 120.0], [87.007599, 24.0], [87.043999, 15.0], [89.0233, 290.0], [95.012802, 23.0], [97.028397, 77.0], [99.007797, 17.0], [101.0233, 999.0], [103.039001, 94.0], [107.422997, 12.0], [113.0233, 246.0], [115.038803, 88.0], [119.033897, 133.0], [125.023201, 29.0], [131.033905, 38.0], [135.0802, 20.0], [135.141403, 12.0], [143.033905, 188.0], [145.049606, 28.0], [159.029007, 16.0], [161.044403, 409.0], [163.060104, 240.0], [163.678101, 12.0], [183.138306, 17.0], [205.070801, 158.0], [216.713898, 32.0], [247.081406, 185.0], [265.091888, 16.0], [303.509491, 20.0], [337.238098, 62.0], [456.138306, 13.0], [481.279388, 45.0], [499.290894, 128.0], [501.32901, 12.0], [503.249115, 41.0], [515.614929, 14.0], [564.84552, 12.0], [597.301575, 13.0], [618.800171, 14.0], [627.34082, 17.0], [645.348389, 467.0], [690.668701, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 153.0477 Da; putative annotation: N/A; putative formula: C5H7N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:4121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333328", "EXTRACTSCAN": "11789", "SCANS": "11789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-1623179000-e607536e2c613df83edd"}, "peaks": [[71.014, 156.0], [73.030098, 247.0], [89.024399, 120.0], [97.027496, 68.0], [101.023697, 337.0], [113.023598, 172.0], [119.033699, 25.0], [143.034698, 194.0], [145.098999, 112.0], [161.045593, 999.0], [179.054398, 620.0], [221.065903, 792.0], [263.075897, 75.0], [305.083496, 81.0], [307.14801, 162.0], [323.094208, 375.0], [330.145813, 168.0], [341.107605, 257.0], [383.12381, 499.0], [425.13269, 286.0], [434.125397, 193.0], [485.157715, 229.0], [498.192291, 52.0], [503.157196, 208.0], [515.164978, 815.0], [545.167297, 946.0], [546.170593, 108.0], [596.188721, 961.0], [605.19397, 228.0], [656.164917, 415.0], [656.197571, 178.0], [656.238586, 860.0], [656.273315, 830.0], [656.315674, 356.0], [656.3396, 652.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 134.0369 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333329", "EXTRACTSCAN": "11790", "SCANS": "11790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3900000000-41ed30270444d2766297"}, "peaks": [[58.995701, 64.0], [59.0135, 135.0], [67.888901, 42.0], [71.013702, 129.0], [72.993103, 234.0], [73.029404, 35.0], [85.029297, 286.0], [87.008499, 41.0], [89.0243, 121.0], [92.064598, 50.0], [95.013496, 64.0], [101.0065, 59.0], [101.0243, 99.0], [103.003799, 182.0], [107.050102, 43.0], [108.763802, 39.0], [112.228203, 33.0], [113.024399, 999.0], [119.097, 35.0], [129.019394, 56.0], [131.034897, 102.0], [133.014297, 83.0], [149.027496, 85.0], [151.040207, 107.0], [153.590805, 31.0], [157.013504, 41.0], [162.022903, 98.0], [175.024796, 166.0], [181.478302, 33.0], [193.035095, 906.0], [193.051498, 54.0], [195.039703, 86.0], [196.0439, 94.0], [327.07901, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 72.0576 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_C12_721:scan:245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333330", "EXTRACTSCAN": "11791", "SCANS": "11791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-9510000000-3bb7c74912e11a4609bd"}, "peaks": [[51.956501, 11.0], [55.018101, 83.0], [57.033798, 52.0], [58.005199, 12.0], [59.013, 999.0], [59.0154, 15.0], [59.016102, 28.0], [69.033897, 12.0], [71.0131, 701.0], [71.016403, 13.0], [72.992203, 38.0], [73.028801, 241.0], [83.013298, 102.0], [85.023804, 18.0], [85.0289, 255.0], [87.008102, 39.0], [89.023804, 345.0], [89.060204, 22.0], [95.013603, 31.0], [97.028999, 23.0], [99.008301, 91.0], [101.024002, 716.0], [111.008698, 19.0], [113.0242, 321.0], [119.034698, 161.0], [129.018799, 20.0], [131.034897, 16.0], [143.034897, 41.0], [151.366898, 10.0], [159.029297, 55.0], [161.045303, 407.0], [168.369995, 12.0], [179.055893, 23.0], [191.093094, 19.0], [205.0354, 13.0], [251.113602, 517.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Reserpine (delta mass: 43.0094 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "650.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333331", "EXTRACTSCAN": "11792", "SCANS": "11792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0326039000-565697df84f18dc79cf0"}, "peaks": [[83.048798, 17.0], [84.020203, 29.0], [97.0644, 29.0], [111.043999, 16.0], [123.0802, 50.0], [135.080307, 24.0], [147.018799, 48.0], [153.091003, 40.0], [180.011795, 43.0], [181.006699, 121.0], [182.014404, 22.0], [205.019394, 16.0], [208.006805, 14.0], [216.053101, 40.0], [223.017395, 37.0], [247.031204, 20.0], [248.021896, 25.0], [263.103912, 31.0], [274.051605, 16.0], [293.059998, 17.0], [296.083313, 40.0], [301.118988, 18.0], [317.060486, 13.0], [322.026611, 37.0], [330.080688, 17.0], [331.075989, 22.0], [337.08609, 52.0], [338.094391, 80.0], [339.103088, 49.0], [345.09079, 15.0], [353.117615, 29.0], [361.086395, 28.0], [362.106689, 235.0], [363.104492, 13.0], [375.101898, 60.0], [389.117889, 51.0], [417.110504, 13.0], [506.222504, 22.0], [516.204285, 20.0], [517.258423, 38.0], [542.209229, 21.0], [548.23291, 33.0], [557.231812, 28.0], [559.211182, 13.0], [561.227173, 52.0], [577.221313, 15.0], [589.257629, 28.0], [592.246277, 76.0], [607.269592, 999.0], [650.272522, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 230.153 Da; putative annotation: N/A; putative formula: C13H18N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333332", "EXTRACTSCAN": "11793", "SCANS": "11793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0910600000-9b5bef2e851f89eb7c67"}, "peaks": [[93.033096, 20.0], [98.0233, 11.0], [107.048698, 106.0], [111.054901, 15.0], [112.026299, 25.0], [121.027901, 17.0], [127.049797, 66.0], [129.0905, 17.0], [133.027893, 27.0], [140.021301, 229.0], [155.044907, 783.0], [156.031494, 10.0], [161.0345, 58.0], [169.039398, 20.0], [174.041901, 13.0], [178.085999, 12.0], [192.065704, 54.0], [226.035995, 10.0], [227.0383, 12.0], [229.1427, 12.0], [245.093002, 81.0], [263.103485, 19.0], [275.115204, 38.0], [285.097412, 11.0], [301.093994, 18.0], [329.089508, 39.0], [437.146698, 999.0], [438.151886, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 266.152 Da; putative annotation: N/A; putative formula: C15H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E1:scan:821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333333", "EXTRACTSCAN": "11794", "SCANS": "11794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9400000000-f2c599ca659857c833cb"}, "peaks": [[51.051601, 94.0], [51.6698, 92.0], [59.013199, 897.0], [59.928101, 97.0], [66.482803, 106.0], [71.013397, 800.0], [73.029198, 342.0], [76.153099, 99.0], [83.013702, 135.0], [83.050201, 171.0], [85.029404, 182.0], [87.044502, 136.0], [89.0242, 999.0], [94.170097, 102.0], [99.009201, 319.0], [101.024803, 497.0], [111.045898, 121.0], [113.024902, 226.0], [115.040199, 143.0], [115.467102, 105.0], [119.0355, 134.0], [131.035706, 115.0], [131.223297, 130.0], [149.046295, 304.0], [161.046204, 184.0], [173.082108, 255.0], [187.098801, 142.0], [191.057205, 141.0], [206.549103, 114.0], [232.192902, 115.0], [405.973785, 128.0], [415.196686, 218.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 102.0303 Da; putative annotation: N/A; putative formula: H2N6O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:2958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333334", "EXTRACTSCAN": "11795", "SCANS": "11795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-7930000000-ffb99a1955e7d909fbeb"}, "peaks": [[59.012501, 40.0], [61.986801, 12.0], [66.833702, 10.0], [68.027, 10.0], [74.004898, 10.0], [78.957497, 517.0], [88.462502, 11.0], [89.023102, 26.0], [96.968002, 736.0], [98.383202, 11.0], [109.027802, 18.0], [112.038696, 27.0], [114.054703, 16.0], [121.348297, 13.0], [123.043297, 316.0], [127.039101, 11.0], [132.267105, 11.0], [135.043793, 12.0], [137.920807, 12.0], [145.049393, 35.0], [145.097702, 11.0], [147.064407, 31.0], [151.038101, 999.0], [152.042099, 35.0], [160.058899, 16.0], [163.038696, 48.0], [168.905899, 14.0], [181.048294, 62.0], [189.032196, 26.0], [190.016602, 19.0], [194.020706, 18.0], [210.884399, 12.0], [210.904007, 40.0], [210.921005, 23.0], [211.999893, 14.0], [222.343002, 14.0], [227.140701, 12.0], [228.005203, 135.0], [228.930405, 24.0], [252.916306, 97.0], [252.942001, 20.0], [254.084396, 27.0], [270.923401, 77.0], [271.047302, 45.0], [271.0784, 28.0], [271.129791, 18.0], [271.2258, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Violaceic acid (delta mass: 313.2756 Da; putative annotation: N/A; putative formula: C16H36N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "600.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:2173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333335", "EXTRACTSCAN": "11796", "SCANS": "11796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0492000000-ee8209b35602c36e99b7"}, "peaks": [[58.6782, 10.0], [59.012299, 87.0], [60.015598, 14.0], [71.012299, 14.0], [81.4189, 11.0], [85.028, 17.0], [121.027802, 13.0], [123.007103, 13.0], [136.015701, 54.0], [137.023193, 999.0], [138.026398, 329.0], [138.036499, 18.0], [159.005493, 35.0], [163.060104, 18.0], [166.393295, 10.0], [181.070801, 145.0], [182.074203, 34.0], [183.044098, 26.0], [184.048096, 18.0], [190.995407, 43.0], [203.128204, 207.0], [204.131897, 120.0], [206.112305, 14.0], [211.039307, 177.0], [212.042694, 148.0], [227.035706, 16.0], [228.039703, 39.0], [229.0466, 18.0], [241.051498, 14.0], [242.053894, 20.0], [243.065796, 146.0], [244.069504, 134.0], [255.029694, 209.0], [256.032898, 211.0], [283.057892, 48.0], [284.061707, 25.0], [287.056091, 800.0], [288.059387, 864.0], [295.963898, 14.0], [299.019012, 19.0], [303.611694, 12.0], [309.038086, 347.0], [310.041412, 368.0], [327.049408, 18.0], [328.052612, 16.0], [332.426697, 13.0], [532.108215, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 702.3974 Da; putative annotation: N/A; putative formula: C52H50N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.469000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:2459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333336", "EXTRACTSCAN": "11797", "SCANS": "11797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-8900000000-94974d882b000483b4ac"}, "peaks": [[59.012402, 999.0], [67.562798, 35.0], [71.012398, 544.0], [73.028099, 160.0], [82.886803, 32.0], [83.012398, 62.0], [85.028099, 226.0], [87.007401, 61.0], [89.022903, 645.0], [97.028297, 41.0], [99.007301, 41.0], [101.023102, 964.0], [103.038696, 138.0], [112.984703, 69.0], [113.023102, 331.0], [115.038597, 75.0], [119.033699, 419.0], [125.023003, 60.0], [131.033997, 141.0], [131.162506, 32.0], [143.033798, 276.0], [145.049194, 41.0], [161.043793, 73.0], [163.059998, 231.0], [176.779999, 39.0], [179.055496, 43.0], [205.071198, 111.0], [313.001587, 37.0], [622.206116, 39.0], [737.413574, 65.0], [883.466187, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 375.9621 Da; putative annotation: N/A; putative formula: C15H5O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:1838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333337", "EXTRACTSCAN": "11798", "SCANS": "11798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-1ca875d3c427f1829313"}, "peaks": [[79.955902, 29.0], [96.958801, 46.0], [134.036102, 106.0], [137.023697, 13.0], [149.059692, 137.0], [178.026306, 197.0], [193.049896, 999.0], [229.018204, 11.0], [235.976501, 10.0], [273.008087, 210.0], [489.053101, 11.0], [569.009277, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 516.0913 Da; putative annotation: N/A; putative formula: C25H24O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:QC3:scan:6076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333338", "EXTRACTSCAN": "11799", "SCANS": "11799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1900000000-202fc8464b555a99e2aa"}, "peaks": [[72.991402, 25.0], [85.027901, 120.0], [96.958504, 139.0], [101.022301, 10.0], [111.007301, 999.0], [129.017807, 78.0], [135.044098, 15.0], [154.997299, 205.0], [173.007996, 641.0], [179.033997, 55.0], [191.0186, 373.0], [353.050415, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 532.2772 Da; putative annotation: N/A; putative formula: C32H42N2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1041.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:5607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333339", "EXTRACTSCAN": "11800", "SCANS": "11800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0190050000-aed9c6baff5cef13e556"}, "peaks": [[56.5877, 31.0], [78.959198, 20.0], [152.995804, 175.0], [171.006897, 10.0], [227.032394, 54.0], [245.042206, 13.0], [281.248688, 999.0], [509.288605, 621.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 198.0294 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:4938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333340", "EXTRACTSCAN": "11801", "SCANS": "11801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tb-9765000000-7dcba1dccbc3c991ba12"}, "peaks": [[52.184299, 30.0], [54.3596, 27.0], [55.071602, 27.0], [59.013199, 306.0], [62.657902, 32.0], [69.678101, 26.0], [71.013397, 426.0], [72.833397, 35.0], [72.992599, 109.0], [73.029099, 72.0], [74.400398, 30.0], [85.029099, 116.0], [87.0084, 87.0], [89.0242, 366.0], [95.014198, 31.0], [101.024498, 223.0], [113.024498, 130.0], [115.039803, 43.0], [119.035004, 148.0], [131.034698, 50.0], [133.050705, 307.0], [153.016403, 49.0], [155.032593, 66.0], [161.046097, 52.0], [173.041595, 50.0], [179.055603, 339.0], [221.066895, 153.0], [281.088196, 75.0], [295.103302, 999.0], [317.085114, 663.0], [377.083893, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 324.1415 Da; putative annotation: N/A; putative formula: C13H24O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:11720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333341", "EXTRACTSCAN": "11802", "SCANS": "11802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kk-3930000000-99b42491e4cd5b3c27f1"}, "peaks": [[54.121498, 39.0], [56.053398, 38.0], [56.549301, 42.0], [58.525799, 47.0], [59.0131, 90.0], [61.055302, 40.0], [61.708698, 39.0], [71.013298, 95.0], [72.072601, 42.0], [72.115196, 45.0], [72.291702, 56.0], [77.504898, 45.0], [82.387398, 40.0], [83.049797, 345.0], [89.0242, 106.0], [92.591698, 54.0], [96.969398, 88.0], [98.682602, 45.0], [101.0243, 126.0], [108.842697, 55.0], [110.153297, 54.0], [112.985603, 179.0], [113.024498, 81.0], [115.0765, 572.0], [127.880501, 55.0], [129.0923, 439.0], [130.576508, 43.0], [137.066696, 43.0], [139.076294, 100.0], [151.547897, 45.0], [152.359802, 46.0], [157.087204, 121.0], [164.213501, 55.0], [169.014801, 51.0], [189.091995, 999.0], [190.095505, 151.0], [203.235703, 55.0], [295.133911, 859.0], [296.137085, 207.0], [304.870911, 68.0], [432.451691, 59.0], [567.023621, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 148.0509 Da; putative annotation: N/A; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El2243_24:scan:5903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333342", "EXTRACTSCAN": "11803", "SCANS": "11803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-5cc37f21365fef4e136e"}, "peaks": [[57.033501, 56.0], [59.012798, 36.0], [71.012802, 19.0], [75.007599, 41.0], [83.012901, 18.0], [84.020599, 21.0], [85.0159, 18.0], [85.028397, 999.0], [85.044502, 14.0], [86.031601, 24.0], [87.007698, 23.0], [89.023201, 21.0], [96.008102, 12.0], [101.023399, 22.0], [103.002602, 21.0], [111.007698, 43.0], [113.0345, 16.0], [115.002701, 10.0], [128.034302, 47.0], [129.018295, 127.0], [131.045197, 11.0], [147.028793, 147.0], [165.054794, 39.0], [173.007599, 25.0], [191.018799, 337.0], [209.029495, 32.0], [226.035294, 22.0], [357.105286, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 313.1605 Da; putative annotation: N/A; putative formula: C10H19N9O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333343", "EXTRACTSCAN": "11804", "SCANS": "11804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9601200000-bc480545b8b577b9c1ba"}, "peaks": [[57.034401, 93.0], [59.013901, 999.0], [62.989399, 82.0], [68.995697, 451.0], [71.013802, 641.0], [73.029503, 243.0], [85.029602, 218.0], [89.0243, 342.0], [91.458099, 272.0], [91.463898, 207.0], [100.933296, 153.0], [101.024399, 395.0], [102.028198, 104.0], [109.397301, 91.0], [112.986, 101.0], [117.034698, 204.0], [119.0504, 154.0], [128.467102, 107.0], [133.755295, 102.0], [161.045502, 240.0], [164.043594, 170.0], [165.092606, 250.0], [166.095901, 370.0], [189.644394, 106.0], [292.927185, 118.0], [297.119812, 140.0], [315.182098, 405.0], [425.207489, 133.0], [446.212006, 148.0], [447.225189, 582.0], [467.969788, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 222.0804 Da; putative annotation: N/A; putative formula: C7H10N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333344", "EXTRACTSCAN": "11805", "SCANS": "11805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1920000000-ed7a34dc916a59fb0272"}, "peaks": [[71.011803, 86.0], [71.012398, 132.0], [71.012901, 126.0], [89.0215, 231.0], [89.022301, 398.0], [89.023102, 511.0], [89.023903, 392.0], [89.024696, 228.0], [101.021103, 157.0], [101.022003, 291.0], [101.023003, 411.0], [101.024002, 353.0], [101.024902, 213.0], [113.021698, 95.0], [113.022903, 143.0], [113.024002, 134.0], [119.031799, 112.0], [119.032997, 179.0], [119.034302, 181.0], [119.0355, 115.0], [143.031296, 105.0], [143.032898, 173.0], [143.034607, 183.0], [143.036194, 118.0], [161.038101, 87.0], [161.039993, 304.0], [161.042007, 610.0], [161.0439, 922.0], [161.045898, 875.0], [161.047806, 549.0], [161.049698, 247.0], [179.048004, 109.0], [179.050201, 374.0], [179.052505, 699.0], [179.054794, 999.0], [179.057007, 874.0], [179.059296, 533.0], [179.0616, 218.0], [221.059906, 220.0], [221.063004, 383.0], [221.066101, 501.0], [221.069199, 391.0], [221.072296, 227.0], [263.071991, 106.0], [263.075989, 157.0], [263.080109, 147.0], [263.084106, 92.0], [281.082397, 93.0], [281.086792, 136.0], [281.091309, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-2,3-dihydrochromen-4-one (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:2064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333345", "EXTRACTSCAN": "11806", "SCANS": "11806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0921000000-cb0dfcba3943b5948f9d"}, "peaks": [[61.987801, 16.0], [65.002602, 61.0], [68.997704, 38.0], [83.013298, 16.0], [89.002701, 16.0], [93.034401, 32.0], [95.014, 22.0], [97.029503, 52.0], [107.013901, 22.0], [109.029404, 95.0], [120.996201, 16.0], [121.029404, 66.0], [123.045303, 224.0], [124.016602, 332.0], [125.024597, 23.0], [136.016403, 19.0], [137.024506, 34.0], [138.032104, 26.0], [139.040207, 868.0], [149.024506, 367.0], [149.995605, 20.0], [151.003799, 151.0], [151.039795, 59.0], [152.011398, 142.0], [164.011398, 32.0], [165.019394, 563.0], [166.0271, 93.0], [167.035004, 999.0], [177.019302, 44.0], [178.998596, 146.0], [181.050293, 30.0], [191.035095, 36.0], [193.014297, 317.0], [195.030106, 124.0], [201.019897, 17.0], [211.039505, 26.0], [212.047104, 15.0], [240.042999, 21.0], [255.031006, 15.0], [256.036987, 55.0], [284.032104, 40.0], [289.071808, 633.0], [299.056, 263.0], [299.147888, 18.0], [317.066711, 772.0], [329.088287, 132.0], [341.051392, 25.0], [356.073792, 17.0], [461.108002, 38.0], [479.122314, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 330.1675 Da; putative annotation: N/A; putative formula: C16H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:10927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333346", "EXTRACTSCAN": "11807", "SCANS": "11807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-6921000000-9eb3952844ba044f0714"}, "peaks": [[52.357399, 87.0], [59.013199, 999.0], [60.678398, 109.0], [65.153198, 97.0], [71.013199, 470.0], [71.3255, 113.0], [73.028999, 325.0], [85.028999, 141.0], [89.024002, 946.0], [91.913696, 293.0], [101.0242, 999.0], [102.523102, 109.0], [103.040001, 447.0], [106.393402, 113.0], [112.985199, 142.0], [113.0242, 283.0], [119.034897, 380.0], [125.024696, 192.0], [130.633804, 132.0], [131.035004, 484.0], [143.034607, 258.0], [145.050995, 182.0], [157.181595, 114.0], [163.061203, 717.0], [165.0849, 119.0], [169.014008, 340.0], [175.404602, 114.0], [205.071396, 277.0], [211.133499, 711.0], [212.136902, 238.0], [213.149704, 284.0], [253.093704, 142.0], [300.999207, 197.0], [315.179993, 154.0], [330.142914, 217.0], [332.354614, 138.0], [343.15741, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:1465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333347", "EXTRACTSCAN": "11808", "SCANS": "11808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0940000000-b10612dc634c80a3695f"}, "peaks": [[95.013802, 13.0], [111.009003, 17.0], [111.045303, 16.0], [123.008904, 308.0], [127.003998, 15.0], [136.988007, 17.0], [138.032303, 417.0], [139.003494, 19.0], [141.019394, 22.0], [147.908203, 15.0], [147.917404, 18.0], [147.927399, 20.0], [147.936798, 14.0], [153.019394, 16.0], [153.055801, 240.0], [154.026993, 11.0], [166.998596, 290.0], [181.014008, 12.0], [182.022095, 483.0], [197.045593, 981.0], [197.061295, 16.0], [197.118195, 41.0], [197.129501, 21.0], [202.078796, 186.0], [202.095901, 46.0], [202.100693, 27.0], [241.0354, 999.0], [241.049698, 16.0], [241.056793, 14.0], [241.071594, 24.0], [241.107895, 59.0], [241.120102, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 300.1011 Da; putative annotation: N/A; putative formula: C18H12N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_50_pellet-12d_2_IR02_NA_131:scan:5673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333348", "EXTRACTSCAN": "11809", "SCANS": "11809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2901001030-01396d635a33f5dfcd7e"}, "peaks": [[71.013397, 197.0], [76.289902, 41.0], [85.029503, 154.0], [89.024597, 97.0], [92.0476, 177.0], [95.013901, 88.0], [101.024597, 52.0], [103.567497, 30.0], [113.024597, 999.0], [119.017197, 59.0], [119.035103, 33.0], [137.040802, 670.0], [143.035004, 41.0], [161.045502, 500.0], [165.718307, 40.0], [173.555206, 32.0], [179.056, 190.0], [198.881393, 33.0], [208.183701, 39.0], [224.491302, 36.0], [251.960098, 37.0], [292.462891, 35.0], [341.108887, 334.0], [503.160004, 213.0], [665.215271, 429.0], [827.26947, 935.0], [965.32373, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hepta-1,3-dienyl)hexanedioic acid (delta mass: 18.0109 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060078:scan:2144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333349", "EXTRACTSCAN": "11810", "SCANS": "11810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0920000000-14a7e89f3dc8c25538ad"}, "peaks": [[131.448105, 12.0], [131.467407, 20.0], [131.478302, 38.0], [131.485596, 20.0], [131.490295, 26.0], [131.496994, 17.0], [131.516602, 14.0], [146.037506, 20.0], [159.044907, 70.0], [177.128403, 606.0], [178.131607, 50.0], [181.123199, 13.0], [187.039993, 49.0], [195.139008, 999.0], [195.175995, 18.0], [196.142303, 91.0], [207.1026, 30.0], [211.133698, 60.0], [213.1492, 25.0], [221.118103, 16.0], [225.113007, 17.0], [239.128601, 381.0], [240.131897, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 654.3466 Da; putative annotation: N/A; putative formula: C44H50N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333350", "EXTRACTSCAN": "11811", "SCANS": "11811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0khi-9700000030-2db412974d7de80f9641"}, "peaks": [[50.187302, 93.0], [50.9767, 103.0], [59.013, 957.0], [60.102299, 110.0], [63.0578, 111.0], [71.0131, 688.0], [73.418602, 130.0], [85.028801, 274.0], [87.008499, 119.0], [89.023903, 423.0], [101.024101, 684.0], [113.0243, 346.0], [119.034798, 299.0], [125.024902, 189.0], [140.808304, 133.0], [143.035706, 173.0], [146.662094, 135.0], [161.046005, 133.0], [163.363693, 145.0], [179.055695, 255.0], [203.918793, 141.0], [221.067505, 190.0], [413.392914, 168.0], [423.980408, 132.0], [671.346497, 234.0], [823.264221, 184.0], [833.399719, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 700.3513 Da; putative annotation: N/A; putative formula: C44H48N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "879.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333351", "EXTRACTSCAN": "11812", "SCANS": "11812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ar-9610000040-4d4515a5062d0401085d"}, "peaks": [[50.119701, 109.0], [51.021702, 111.0], [59.0131, 792.0], [62.778702, 99.0], [71.013199, 532.0], [72.7855, 109.0], [85.028702, 242.0], [89.024101, 361.0], [101.0243, 474.0], [113.024399, 247.0], [119.034798, 181.0], [128.373901, 131.0], [130.315506, 122.0], [144.147995, 118.0], [178.345596, 129.0], [179.055893, 274.0], [221.0672, 238.0], [271.431396, 136.0], [286.490112, 134.0], [453.812805, 181.0], [646.992981, 159.0], [833.397217, 999.0], [866.968079, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 642.3573 Da; putative annotation: N/A; putative formula: C28H54N2O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.564000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:5581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333352", "EXTRACTSCAN": "11813", "SCANS": "11813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0009000100-e04420c69a0955085ec5"}, "peaks": [[63.479, 11.0], [66.095497, 10.0], [89.079597, 12.0], [191.108795, 25.0], [245.091095, 11.0], [261.150604, 36.0], [263.23941, 14.0], [313.219086, 68.0], [339.197998, 415.0], [357.16449, 12.0], [357.208588, 999.0], [619.369873, 22.0], [641.351013, 38.0], [737.405884, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 123.9352 Da; putative annotation: N/A; putative formula: CHO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC2_2:scan:2232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333353", "EXTRACTSCAN": "11814", "SCANS": "11814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-2920000000-7529e62d7a4add31d504"}, "peaks": [[52.675701, 209.0], [65.101898, 201.0], [78.420197, 277.0], [79.957802, 330.0], [121.030296, 302.0], [122.038696, 311.0], [137.062103, 952.0], [154.315903, 269.0], [162.561295, 254.0], [181.052094, 791.0], [193.987396, 255.0], [261.006897, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NL3680000 - 40.0 eV (delta mass: 128.9835 Da; putative annotation: N/A; putative formula: CN5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_79:scan:25644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333354", "EXTRACTSCAN": "11815", "SCANS": "11815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0590000000-033fea67cd5e7e1656f8"}, "peaks": [[186.054398, 409.0], [199.025894, 361.0], [199.030396, 484.0], [227.057999, 519.0], [245.037292, 413.0], [271.048492, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 793.4011 Da; putative annotation: N/A; putative formula: C40H55N7O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "986.437000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12b-SA3-CC:scan:7161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333355", "EXTRACTSCAN": "11816", "SCANS": "11816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-4900000010-f2ee9f646478b1df0cb1"}, "peaks": [[71.012199, 223.0], [72.015602, 26.0], [72.991501, 764.0], [73.027802, 31.0], [73.994904, 48.0], [75.007202, 136.0], [85.027901, 337.0], [86.031303, 33.0], [87.007103, 65.0], [89.022797, 105.0], [92.106598, 31.0], [92.112602, 19.0], [95.012299, 85.0], [99.007301, 70.0], [101.023003, 115.0], [103.002197, 155.0], [105.017899, 268.0], [106.021004, 23.0], [113.023003, 999.0], [113.031097, 26.0], [114.026497, 134.0], [116.981499, 20.0], [117.017998, 21.0], [129.018005, 68.0], [131.033905, 86.0], [133.012894, 69.0], [157.013, 54.0], [161.008102, 419.0], [162.011795, 46.0], [163.023804, 34.0], [175.023895, 193.0], [176.027893, 32.0], [177.039597, 23.0], [193.0345, 790.0], [194.037903, 108.0], [205.034607, 16.0], [249.024902, 31.0], [423.287994, 20.0], [424.296906, 17.0], [468.321503, 21.0], [485.329315, 30.0], [486.3302, 34.0], [600.365295, 37.0], [618.378723, 16.0], [648.345276, 20.0], [662.362976, 16.0], [823.39563, 52.0], [824.397095, 429.0], [880.377625, 33.0], [986.405579, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 290.1424 Da; putative annotation: N/A; putative formula: C12H18N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:3485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333356", "EXTRACTSCAN": "11817", "SCANS": "11817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0331900000-ecbbd8c17220961a5f6b"}, "peaks": [[96.007698, 14.0], [124.039001, 23.0], [125.024002, 12.0], [128.035797, 127.0], [129.1017, 60.0], [140.076294, 25.0], [141.067398, 100.0], [141.101898, 17.0], [146.046906, 46.0], [149.0327, 43.0], [167.079697, 72.0], [177.071701, 28.0], [185.056793, 421.0], [221.057602, 42.0], [224.061996, 21.0], [226.121597, 53.0], [227.104202, 100.0], [228.098694, 32.0], [229.082504, 265.0], [237.051895, 43.0], [240.138, 43.0], [244.103699, 11.0], [250.151398, 33.0], [257.125092, 34.0], [265.043213, 142.0], [282.065308, 12.0], [294.14389, 54.0], [295.1008, 48.0], [325.132996, 13.0], [327.088104, 95.0], [328.149292, 51.0], [341.140991, 26.0], [356.144806, 40.0], [387.15979, 69.0], [395.158386, 28.0], [395.193207, 42.0], [413.164307, 28.0], [415.144287, 221.0], [431.174988, 29.0], [439.118195, 59.0], [457.099487, 45.0], [457.150787, 60.0], [457.194214, 999.0], [475.111206, 76.0], [475.140198, 15.0], [475.175995, 46.0], [475.200012, 260.0], [475.217896, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 152.0108 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333357", "EXTRACTSCAN": "11818", "SCANS": "11818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3904000000-9cafe4a9cec2616ed547"}, "peaks": [[59.0126, 63.0], [61.542599, 26.0], [63.902401, 27.0], [70.3209, 29.0], [70.867798, 60.0], [71.012398, 107.0], [72.991798, 51.0], [75.007401, 38.0], [85.028297, 160.0], [87.007202, 56.0], [93.033203, 86.0], [95.012604, 39.0], [96.330803, 31.0], [96.7799, 43.0], [109.027901, 152.0], [113.023201, 37.0], [121.028297, 42.0], [122.035698, 35.0], [123.043701, 182.0], [125.023003, 70.0], [139.038696, 49.0], [151.038803, 105.0], [167.033707, 535.0], [169.013199, 85.0], [173.044098, 67.0], [191.055099, 669.0], [339.415314, 32.0], [343.066895, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 184.1098 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333358", "EXTRACTSCAN": "11819", "SCANS": "11819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9308000000-8b67b02d056f3c3964ec"}, "peaks": [[51.389198, 25.0], [53.944801, 23.0], [57.033199, 44.0], [59.012501, 260.0], [60.4884, 24.0], [69.033302, 69.0], [69.4245, 151.0], [71.012497, 250.0], [72.991699, 28.0], [75.007401, 347.0], [77.838303, 22.0], [85.028397, 58.0], [87.007401, 42.0], [96.776001, 23.0], [96.781502, 55.0], [99.0075, 106.0], [123.007202, 23.0], [129.017807, 108.0], [137.059601, 31.0], [139.112701, 29.0], [151.039307, 41.0], [153.091293, 35.0], [177.039307, 214.0], [183.101593, 162.0], [189.812897, 27.0], [213.057007, 25.0], [299.092896, 41.0], [315.089203, 24.0], [317.103088, 37.0], [361.055786, 52.0], [361.09491, 101.0], [361.151306, 999.0], [361.220093, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 112.0157 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:10276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333359", "EXTRACTSCAN": "11820", "SCANS": "11820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4932000000-09d4446e7b55f5f513ce"}, "peaks": [[64.667198, 67.0], [68.868599, 80.0], [68.9953, 331.0], [75.152397, 88.0], [75.252502, 75.0], [79.295998, 77.0], [82.240097, 78.0], [83.049797, 439.0], [83.648697, 89.0], [86.459801, 80.0], [91.548897, 78.0], [91.912201, 83.0], [99.040497, 88.0], [104.753799, 88.0], [105.232597, 86.0], [106.167702, 86.0], [109.029404, 138.0], [110.231697, 80.0], [110.9757, 607.0], [112.985603, 999.0], [121.029503, 442.0], [138.625198, 86.0], [174.032501, 328.0], [174.955994, 198.0], [175.040405, 157.0], [198.459305, 94.0], [205.086594, 602.0], [237.211105, 110.0], [241.087494, 103.0], [245.388306, 99.0], [246.040604, 138.0], [263.328308, 87.0], [270.464386, 90.0], [286.052612, 100.0], [322.803894, 89.0], [327.123505, 524.0], [364.995087, 111.0], [376.221588, 115.0], [397.018707, 136.0], [439.140503, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 296.1984 Da; putative annotation: N/A; putative formula: C17H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:10832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333360", "EXTRACTSCAN": "11821", "SCANS": "11821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6912000000-da06aafd61290cbe32e5"}, "peaks": [[54.066601, 39.0], [58.234798, 43.0], [58.3545, 39.0], [59.013199, 242.0], [65.3293, 44.0], [68.223503, 45.0], [71.013298, 276.0], [79.619301, 45.0], [83.927803, 45.0], [85.0289, 66.0], [89.024101, 579.0], [91.039703, 96.0], [101.024101, 191.0], [106.078598, 48.0], [112.985497, 61.0], [113.0242, 86.0], [119.034698, 85.0], [121.029297, 63.0], [131.034698, 108.0], [146.961105, 110.0], [149.045395, 207.0], [153.236298, 53.0], [154.022003, 51.0], [158.978699, 78.0], [165.671494, 49.0], [174.955795, 999.0], [189.0923, 83.0], [209.117706, 81.0], [228.460403, 52.0], [242.943497, 160.0], [300.026398, 276.0], [301.034912, 145.0], [309.937592, 67.0], [327.217987, 206.0], [356.677185, 58.0], [427.407898, 59.0], [433.541687, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 343.9611 Da; putative annotation: N/A; putative formula: C12H4N6OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333361", "EXTRACTSCAN": "11822", "SCANS": "11822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2449100000-57fba9897a3c658b2e63"}, "peaks": [[59.012402, 396.0], [60.015701, 16.0], [61.9869, 31.0], [71.012199, 90.0], [78.957603, 27.0], [84.989403, 26.0], [89.022903, 181.0], [90.026398, 19.0], [96.920898, 56.0], [101.022903, 97.0], [113.022697, 47.0], [115.038696, 71.0], [116.970901, 19.0], [118.968201, 25.0], [119.033302, 96.0], [121.028503, 138.0], [141.016098, 26.0], [143.033997, 74.0], [152.995193, 75.0], [161.0448, 50.0], [171.1017, 31.0], [179.055603, 336.0], [180.058701, 89.0], [195.138107, 17.0], [213.654602, 22.0], [221.118301, 48.0], [253.217407, 118.0], [255.231995, 150.0], [260.929688, 17.0], [279.233185, 117.0], [281.247894, 212.0], [282.252686, 51.0], [283.265198, 272.0], [284.267395, 133.0], [299.203186, 56.0], [303.232086, 69.0], [311.170288, 20.0], [327.234802, 18.0], [341.108185, 999.0], [342.111389, 727.0], [342.225311, 21.0], [343.112701, 544.0], [343.221313, 84.0], [381.232513, 54.0], [389.210297, 25.0], [403.260803, 24.0], [405.223602, 265.0], [425.256104, 16.0], [595.124878, 51.0], [632.483215, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 204.0635 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G9_252:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333362", "EXTRACTSCAN": "11823", "SCANS": "11823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9770000000-76c4a5dcf24715d74ba8"}, "peaks": [[55.018101, 22.0], [57.033699, 20.0], [59.013199, 578.0], [71.009598, 13.0], [71.013298, 179.0], [72.9925, 13.0], [73.028999, 82.0], [83.013397, 19.0], [85.029297, 90.0], [89.0242, 113.0], [95.013802, 14.0], [99.008598, 26.0], [101.0243, 331.0], [113.024597, 93.0], [119.034698, 43.0], [131.035004, 17.0], [131.082596, 12.0], [133.050705, 247.0], [133.060593, 15.0], [143.034698, 17.0], [159.029999, 14.0], [161.045502, 91.0], [173.104797, 14.0], [193.072006, 45.0], [295.103485, 999.0], [335.095795, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 162.0539 Da; putative annotation: N/A; putative formula: C7H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:3323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333363", "EXTRACTSCAN": "11824", "SCANS": "11824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290210000-4216350219d38c0c2500"}, "peaks": [[78.959297, 65.0], [128.036102, 41.0], [140.011703, 12.0], [152.994904, 100.0], [196.036606, 113.0], [214.048904, 11.0], [227.201004, 999.0], [268.059692, 10.0], [424.247314, 292.0], [586.304382, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU081751 2-Hydroxy-3-phenoxypropyl prop-2-enoate|2-Hydroxy-3-phenoxypropyl acrylate|(2-hydroxy-3-phenoxypropyl) prop-2-enoate (delta mass: 244.071 Da; putative annotation: N/A; putative formula: C18H12O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_500:scan:6687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333364", "EXTRACTSCAN": "11825", "SCANS": "11825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0940000000-c801c90c3d5d2aadd61b"}, "peaks": [[67.005302, 17.0], [73.065498, 33.0], [91.910698, 28.0], [103.919701, 15.0], [121.029503, 999.0], [146.923203, 25.0], [147.008804, 191.0], [153.936203, 14.0], [165.019394, 183.0], [169.121002, 144.0], [187.001602, 87.0], [190.998398, 25.0], [217.082397, 19.0], [221.082001, 869.0], [268.956207, 14.0], [317.138397, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PharmaGSID_48518 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_503:scan:7003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333365", "EXTRACTSCAN": "11826", "SCANS": "11826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5937000000-c78810fa4cd06c31fba3"}, "peaks": [[53.516998, 10.0], [57.198898, 13.0], [58.2644, 12.0], [65.222, 14.0], [77.147499, 13.0], [78.918602, 491.0], [85.137604, 12.0], [97.011597, 26.0], [106.996399, 24.0], [125.006699, 999.0], [143.700699, 11.0], [213.964005, 28.0], [215.9263, 11.0], [215.946701, 330.0], [244.023697, 20.0], [307.988312, 21.0], [323.219788, 13.0], [366.468414, 15.0], [387.912109, 736.0], [387.962585, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 210.1262 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333366", "EXTRACTSCAN": "11827", "SCANS": "11827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m79-9400100000-3f1ad4bd8cfcd76aca70"}, "peaks": [[50.3741, 40.0], [53.643398, 45.0], [57.0331, 140.0], [59.009701, 52.0], [59.012501, 907.0], [71.012398, 620.0], [72.991699, 384.0], [73.028, 119.0], [75.007301, 701.0], [79.955704, 66.0], [83.012398, 105.0], [85.028, 999.0], [87.007103, 331.0], [89.023003, 237.0], [91.794098, 81.0], [95.012497, 123.0], [96.958504, 88.0], [99.007103, 165.0], [101.022499, 85.0], [103.002197, 168.0], [113.023102, 937.0], [113.4468, 56.0], [115.002296, 65.0], [116.010201, 114.0], [117.017998, 85.0], [123.992699, 48.0], [129.018204, 86.0], [131.034698, 58.0], [135.2939, 65.0], [149.990097, 56.0], [157.012695, 52.0], [165.127396, 198.0], [167.106705, 105.0], [175.024002, 74.0], [193.0345, 154.0], [195.5681, 62.0], [209.117599, 92.0], [227.127899, 472.0], [323.207214, 82.0], [345.154694, 66.0], [403.1539, 704.0], [403.205109, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 76.0123 Da; putative annotation: N/A; putative formula: CH4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E43_NEG:scan:3464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333367", "EXTRACTSCAN": "11828", "SCANS": "11828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-2390000000-5d7230a5bc7531b13ffe"}, "peaks": [[65.0019, 362.0], [70.697197, 68.0], [70.7005, 57.0], [94.638802, 30.0], [94.908203, 37.0], [96.502899, 34.0], [121.641602, 35.0], [122.023399, 49.0], [131.446503, 39.0], [138.749603, 36.0], [142.028305, 81.0], [146.023605, 46.0], [146.586197, 38.0], [170.0233, 298.0], [184.143494, 45.0], [187.026703, 52.0], [188.035004, 52.0], [202.049805, 999.0], [228.094299, 48.0], [237.826202, 37.0], [246.0401, 486.0], [246.107697, 66.0], [246.142395, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Glu-Cys (delta mass: 454.1798 Da; putative annotation: N/A; putative formula: C17H30N2O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333368", "EXTRACTSCAN": "11829", "SCANS": "11829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-0980000000-f8d8e54d916f0e4108d3"}, "peaks": [[120.0112, 154.0], [128.034805, 675.0], [162.058304, 45.0], [171.076599, 690.0], [179.044998, 236.0], [206.042206, 101.0], [215.067596, 155.0], [231.0401, 321.0], [249.055496, 999.0], [249.070206, 111.0], [703.193176, 93.0], [703.28302, 93.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 506.3606 Da; putative annotation: N/A; putative formula: C30H50O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333369", "EXTRACTSCAN": "11830", "SCANS": "11830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9800000000-b4c1863cbb89bc9e7b0f"}, "peaks": [[55.017601, 73.0], [57.0331, 49.0], [58.004501, 17.0], [59.012501, 380.0], [60.9916, 48.0], [71.012398, 850.0], [72.991699, 88.0], [73.028, 300.0], [75.007004, 17.0], [83.012398, 166.0], [85.023003, 23.0], [85.028099, 444.0], [85.999199, 35.0], [87.007401, 41.0], [89.022903, 137.0], [91.796204, 28.0], [91.8022, 46.0], [95.012398, 79.0], [97.028099, 18.0], [99.007401, 147.0], [101.016098, 26.0], [101.023003, 999.0], [101.029999, 23.0], [109.027901, 71.0], [111.0075, 30.0], [113.023102, 431.0], [119.033699, 52.0], [125.023003, 30.0], [129.018005, 26.0], [131.033005, 19.0], [133.028198, 37.0], [134.036102, 20.0], [135.034393, 22.0], [135.0439, 333.0], [136.046906, 24.0], [137.022903, 19.0], [143.033798, 29.0], [149.023102, 19.0], [159.028702, 99.0], [159.041794, 24.0], [160.016098, 19.0], [161.023605, 122.0], [161.044296, 217.0], [177.017395, 22.0], [179.034195, 105.0], [197.044403, 43.0], [269.082306, 24.0], [443.353394, 30.0], [605.398926, 32.0], [667.407715, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 457.8651 Da; putative annotation: N/A; putative formula: C11H15O2P9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "618.911000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank02_neg:scan:4848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333370", "EXTRACTSCAN": "11831", "SCANS": "11831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5900000000-30d0b6da6d5dee05b3c8"}, "peaks": [[59.013401, 226.0], [62.137299, 33.0], [62.162899, 33.0], [65.546501, 34.0], [69.906097, 40.0], [70.363197, 38.0], [71.013496, 582.0], [71.329201, 37.0], [72.164101, 38.0], [73.029297, 202.0], [77.858498, 37.0], [80.631897, 36.0], [80.895897, 44.0], [83.644501, 37.0], [84.121597, 35.0], [85.029404, 154.0], [85.213303, 34.0], [89.024399, 87.0], [99.008797, 51.0], [101.024399, 599.0], [113.0243, 431.0], [116.907204, 67.0], [117.902702, 43.0], [118.903999, 203.0], [120.901001, 50.0], [131.216904, 37.0], [143.035202, 80.0], [157.411102, 40.0], [159.0298, 153.0], [161.037903, 72.0], [161.045502, 999.0], [161.052704, 67.0], [187.470703, 48.0], [189.040298, 227.0], [208.022202, 76.0], [225.957794, 35.0], [226.197601, 42.0], [272.342285, 49.0], [308.952393, 121.0], [417.169006, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 296.1417 Da; putative annotation: N/A; putative formula: C11H26N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_A1:scan:867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333371", "EXTRACTSCAN": "11832", "SCANS": "11832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9121600000-f9183ca210a47b58b78f"}, "peaks": [[54.232498, 63.0], [59.013199, 284.0], [59.955101, 72.0], [61.268799, 82.0], [62.024399, 60.0], [66.123497, 58.0], [71.013298, 205.0], [84.423302, 79.0], [85.007103, 95.0], [89.024002, 135.0], [97.077301, 95.0], [99.044899, 122.0], [101.024002, 100.0], [107.870598, 78.0], [181.765396, 72.0], [244.043396, 88.0], [248.228302, 79.0], [282.954712, 81.0], [295.134003, 135.0], [313.144104, 239.0], [475.197205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PG 30:0 (delta mass: 408.2285 Da; putative annotation: N/A; putative formula: C20H41O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1101.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22MINUS_NEG:scan:5998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333372", "EXTRACTSCAN": "11833", "SCANS": "11833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0290003000-694f43df9af48cbf0a19"}, "peaks": [[76.512497, 12.0], [77.052696, 37.0], [78.959099, 105.0], [90.109497, 12.0], [152.995895, 331.0], [171.007202, 33.0], [213.186203, 47.0], [227.031998, 18.0], [227.179199, 14.0], [227.201599, 999.0], [253.216995, 27.0], [255.232895, 382.0], [269.211304, 30.0], [325.183807, 60.0], [391.225586, 29.0], [407.221588, 90.0], [465.264709, 20.0], [483.276398, 38.0], [693.471619, 663.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 468.1511 Da; putative annotation: N/A; putative formula: C17H29N2O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:5343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333373", "EXTRACTSCAN": "11834", "SCANS": "11834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-7911000000-6d8d831345b29c8532ea"}, "peaks": [[59.012199, 227.0], [59.0126, 371.0], [59.0131, 457.0], [59.0135, 333.0], [59.013901, 173.0], [71.012001, 233.0], [71.012604, 514.0], [71.013199, 837.0], [71.013702, 996.0], [71.014297, 706.0], [71.0149, 365.0], [85.028603, 152.0], [85.029404, 168.0], [85.030098, 134.0], [89.0224, 171.0], [89.023201, 303.0], [89.023903, 419.0], [89.024696, 352.0], [89.025497, 199.0], [101.021797, 182.0], [101.022797, 391.0], [101.023804, 618.0], [101.024696, 649.0], [101.025703, 420.0], [101.026604, 196.0], [113.022102, 131.0], [113.0233, 267.0], [113.024399, 268.0], [113.025597, 164.0], [119.032402, 160.0], [119.0336, 278.0], [119.034897, 333.0], [119.036102, 234.0], [179.051102, 340.0], [179.053299, 665.0], [179.055603, 999.0], [179.057907, 948.0], [179.060196, 590.0], [179.062393, 259.0], [221.060699, 268.0], [221.063797, 454.0], [221.066895, 526.0], [221.070099, 364.0], [221.073196, 186.0], [323.094391, 134.0], [323.099915, 149.0], [383.111115, 239.0], [383.118195, 349.0], [383.125305, 303.0], [383.132385, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epinephrine (delta mass: 9.9833 Da; putative annotation: N/A; putative formula: C15H24N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:1468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333374", "EXTRACTSCAN": "11835", "SCANS": "11835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kd-2900000000-a6a9688b6f1a057ab222"}, "peaks": [[65.997101, 203.0], [70.0336, 193.0], [70.037201, 208.0], [74.429001, 91.0], [94.028603, 233.0], [96.7798, 123.0], [97.495201, 97.0], [120.0438, 110.0], [122.059799, 765.0], [136.038895, 250.0], [138.053894, 92.0], [148.038605, 164.0], [148.075302, 323.0], [149.046799, 567.0], [164.070602, 999.0], [174.424896, 94.0], [176.562195, 88.0], [181.036301, 261.0], [192.027802, 149.0], [192.065399, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 86.0369 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333375", "EXTRACTSCAN": "11836", "SCANS": "11836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9444000000-889efecc6f80e9fd7064"}, "peaks": [[57.033501, 97.0], [59.012699, 143.0], [68.363503, 58.0], [69.033302, 97.0], [70.730202, 73.0], [71.012703, 118.0], [72.992203, 112.0], [73.028397, 174.0], [75.007797, 934.0], [85.028503, 338.0], [87.007698, 224.0], [89.0233, 71.0], [95.013298, 67.0], [97.028, 87.0], [101.023201, 181.0], [111.007202, 203.0], [111.0439, 82.0], [113.023003, 122.0], [120.3731, 60.0], [121.029198, 93.0], [124.074898, 64.0], [127.0877, 72.0], [129.018402, 123.0], [138.055099, 157.0], [140.070801, 87.0], [152.070801, 88.0], [192.102707, 98.0], [208.096298, 99.0], [220.195099, 259.0], [220.221298, 150.0], [251.103302, 179.0], [261.122894, 178.0], [279.093811, 165.0], [279.128906, 151.0], [294.749512, 72.0], [323.080597, 196.0], [323.122986, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 121.0165 Da; putative annotation: 5-Hydroxynicotinic acid; putative formula: C6H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:1493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333376", "EXTRACTSCAN": "11837", "SCANS": "11837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9700000000-8cb123da01cf513bb4c1"}, "peaks": [[51.5298, 40.0], [52.0434, 38.0], [53.412701, 34.0], [54.883301, 33.0], [57.032799, 34.0], [59.012501, 274.0], [60.673698, 38.0], [67.012497, 39.0], [71.012299, 76.0], [72.9916, 166.0], [73.028, 59.0], [73.890503, 38.0], [75.007301, 44.0], [76.884598, 40.0], [81.479202, 41.0], [85.027901, 248.0], [89.022903, 88.0], [94.028297, 897.0], [95.012299, 66.0], [98.245697, 43.0], [101.023003, 93.0], [103.002296, 116.0], [108.333, 60.0], [113.022903, 352.0], [131.020905, 42.0], [136.037994, 55.0], [138.010193, 30.0], [138.018402, 999.0], [138.054703, 91.0], [143.044495, 70.0], [193.033905, 150.0], [211.470306, 46.0], [234.078201, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 132.0414 Da; putative annotation: D-Ribose; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333377", "EXTRACTSCAN": "11838", "SCANS": "11838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9810000000-75fd697d29ac4b9eca95"}, "peaks": [[59.012699, 306.0], [61.987301, 249.0], [67.110497, 184.0], [67.134201, 198.0], [71.013, 286.0], [89.023499, 999.0], [92.843201, 205.0], [101.023399, 482.0], [113.023499, 482.0], [119.033997, 297.0], [130.647903, 203.0], [131.033997, 212.0], [149.045395, 270.0], [188.640701, 243.0], [221.065903, 376.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 412.174 Da; putative annotation: Phenethyl rutinoside; putative formula: C20H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:1132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333378", "EXTRACTSCAN": "11839", "SCANS": "11839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-5940000000-de216e1d2c7ff58dc91f"}, "peaks": [[57.033001, 17.0], [59.012501, 878.0], [71.008499, 14.0], [71.012398, 263.0], [72.9916, 33.0], [73.028099, 416.0], [75.007301, 17.0], [81.069504, 26.0], [83.012299, 18.0], [83.049004, 11.0], [85.028198, 141.0], [87.007401, 83.0], [87.043701, 58.0], [89.023102, 416.0], [97.028397, 16.0], [99.007797, 12.0], [99.0439, 81.0], [101.023102, 999.0], [103.038803, 389.0], [113.023201, 27.0], [113.059303, 12.0], [115.038803, 244.0], [119.033699, 172.0], [125.023102, 53.0], [127.039001, 59.0], [131.033798, 207.0], [143.033997, 359.0], [145.049393, 138.0], [150.067505, 12.0], [151.039505, 14.0], [161.024307, 10.0], [161.132599, 418.0], [163.060303, 790.0], [165.054901, 11.0], [175.096802, 91.0], [187.097595, 12.0], [187.112106, 52.0], [203.091995, 11.0], [205.071396, 542.0], [205.123001, 657.0], [209.080002, 23.0], [249.113403, 565.0], [265.094299, 17.0], [444.17981, 10.0], [531.247375, 17.0], [575.23761, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 362.1571 Da; putative annotation: 2-Methylbut-3-en-2-yl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside; putative formula: C16H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333379", "EXTRACTSCAN": "11840", "SCANS": "11840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9700100000-44f1192ea3b5c7fbb77b"}, "peaks": [[59.012501, 481.0], [61.9869, 53.0], [71.012398, 586.0], [72.000801, 48.0], [72.991402, 50.0], [73.028, 83.0], [77.411697, 38.0], [78.565903, 40.0], [83.012604, 55.0], [85.027901, 144.0], [87.0075, 74.0], [89.023003, 999.0], [91.797997, 106.0], [95.012199, 67.0], [99.0075, 59.0], [101.023003, 681.0], [109.027397, 47.0], [113.023102, 384.0], [119.0336, 460.0], [125.022598, 48.0], [131.033798, 66.0], [135.043594, 90.0], [139.074905, 46.0], [143.033997, 101.0], [157.085602, 60.0], [161.023193, 52.0], [161.044403, 162.0], [179.033798, 105.0], [179.055405, 211.0], [221.066498, 194.0], [275.085999, 47.0], [291.516113, 43.0], [326.562897, 49.0], [404.703613, 52.0], [409.212311, 61.0], [409.274109, 43.0], [413.746399, 52.0], [463.181213, 148.0], [463.497192, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 402.1319 Da; putative annotation: Rhaponticin; putative formula: C21H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096864_n:scan:981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333380", "EXTRACTSCAN": "11841", "SCANS": "11841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9713720000-8a385b109b241ab34810"}, "peaks": [[56.095299, 74.0], [57.537701, 75.0], [59.012501, 406.0], [63.512798, 73.0], [68.845398, 72.0], [71.012299, 233.0], [85.027802, 141.0], [89.023003, 330.0], [101.023102, 209.0], [113.0233, 106.0], [120.327103, 79.0], [138.031204, 140.0], [139.002808, 97.0], [151.895599, 82.0], [153.054794, 236.0], [164.048706, 82.0], [175.096695, 99.0], [275.326996, 93.0], [278.840088, 89.0], [355.120087, 95.0], [359.11441, 259.0], [373.130005, 126.0], [419.13031, 999.0], [419.184601, 143.0], [581.190125, 315.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of Platyphylloside (delta mass: 152.0111 Da; putative annotation: \"\"2,3,4-TRIHYDROXYBENZOIC ACID\"\"; putative formula: C7H4O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:10358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333381", "EXTRACTSCAN": "11842", "SCANS": "11842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-4900100000-e8321eff54bb244f50ca"}, "peaks": [[54.190102, 55.0], [54.216301, 57.0], [59.013199, 448.0], [61.815899, 68.0], [67.175499, 63.0], [71.013298, 327.0], [74.737801, 62.0], [77.438499, 65.0], [83.047401, 73.0], [83.049896, 267.0], [89.0242, 491.0], [91.913399, 119.0], [101.024498, 226.0], [107.745003, 72.0], [112.985802, 176.0], [113.024498, 102.0], [119.035103, 105.0], [123.008904, 720.0], [139.003494, 84.0], [141.019302, 181.0], [151.003799, 999.0], [155.650299, 79.0], [162.198105, 70.0], [162.659195, 76.0], [165.055603, 209.0], [165.423203, 77.0], [169.013901, 199.0], [189.091797, 380.0], [195.068207, 70.0], [200.407898, 81.0], [221.734695, 82.0], [266.748505, 77.0], [295.134613, 151.0], [301.035492, 98.0], [349.335693, 84.0], [393.513306, 97.0], [405.695709, 78.0], [447.145386, 561.0], [448.147186, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 194.0793 Da; putative annotation: Perseitol; putative formula: C7H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333382", "EXTRACTSCAN": "11843", "SCANS": "11843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02g9-9502000000-066002ea346926be7853"}, "peaks": [[54.354801, 48.0], [56.0662, 48.0], [57.033901, 72.0], [59.012798, 504.0], [63.0522, 53.0], [64.370903, 52.0], [71.012901, 577.0], [72.992203, 196.0], [73.028503, 190.0], [75.007797, 332.0], [80.9645, 54.0], [81.033401, 54.0], [85.028503, 686.0], [87.007698, 392.0], [89.023598, 280.0], [95.012901, 106.0], [96.959099, 502.0], [97.028397, 124.0], [99.007698, 133.0], [99.044098, 73.0], [101.023399, 210.0], [103.002602, 69.0], [111.008102, 71.0], [113.023499, 999.0], [115.002502, 70.0], [117.018402, 86.0], [129.018402, 165.0], [131.033997, 84.0], [143.034195, 148.0], [154.917603, 67.0], [161.0457, 101.0], [175.0242, 198.0], [179.055695, 220.0], [189.040695, 85.0], [193.071198, 361.0], [200.074707, 55.0], [220.197403, 306.0], [251.077194, 60.0], [351.091614, 67.0], [369.102997, 991.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 208.0586 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333383", "EXTRACTSCAN": "11844", "SCANS": "11844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-8921000000-0a6095668fdba7bc0a32"}, "peaks": [[55.017601, 34.0], [57.033298, 42.0], [59.0126, 588.0], [69.033302, 34.0], [71.012604, 662.0], [72.991898, 160.0], [73.028297, 263.0], [75.0075, 233.0], [80.963898, 42.0], [81.033401, 67.0], [83.012604, 150.0], [85.028297, 633.0], [87.007599, 287.0], [89.023201, 489.0], [95.012703, 106.0], [97.028297, 85.0], [99.0075, 177.0], [99.0439, 51.0], [101.0233, 854.0], [103.002197, 31.0], [103.038803, 35.0], [109.028603, 54.0], [111.007797, 77.0], [113.0233, 999.0], [115.039101, 108.0], [117.018402, 30.0], [119.033997, 191.0], [125.0233, 73.0], [127.039001, 137.0], [129.018402, 237.0], [131.033997, 120.0], [143.033997, 228.0], [145.049896, 62.0], [157.013397, 37.0], [159.029099, 50.0], [161.044693, 333.0], [163.060593, 41.0], [175.024307, 62.0], [179.055496, 96.0], [189.039993, 36.0], [191.055496, 35.0], [193.071106, 315.0], [205.071793, 34.0], [207.050797, 54.0], [214.638397, 227.0], [214.651398, 669.0], [249.061798, 33.0], [323.098999, 365.0], [369.104187, 301.0], [369.139587, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 296.0894 Da; putative annotation: (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid; putative formula: C14H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:1581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333384", "EXTRACTSCAN": "11845", "SCANS": "11845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9820000000-8185a6e74303554c0628"}, "peaks": [[53.328499, 15.0], [58.005402, 90.0], [59.013302, 399.0], [64.210503, 16.0], [69.034103, 68.0], [70.067902, 17.0], [71.013397, 834.0], [72.003601, 15.0], [72.992699, 68.0], [73.029099, 98.0], [81.034401, 36.0], [83.013397, 57.0], [85.028999, 96.0], [87.008499, 42.0], [89.0242, 937.0], [93.034302, 141.0], [95.013702, 45.0], [97.029503, 130.0], [99.008797, 224.0], [101.024498, 285.0], [105.034599, 32.0], [107.050499, 27.0], [108.021896, 25.0], [112.345802, 18.0], [113.0242, 83.0], [115.040199, 67.0], [117.035004, 29.0], [119.035004, 23.0], [121.029602, 73.0], [123.044899, 18.0], [125.024399, 567.0], [131.034897, 188.0], [137.024506, 78.0], [143.035294, 49.0], [145.029297, 34.0], [149.045593, 302.0], [150.032196, 25.0], [151.0401, 999.0], [161.024399, 23.0], [161.0457, 27.0], [191.056305, 115.0], [193.051193, 26.0], [223.060303, 25.0], [233.066803, 352.0], [293.087799, 521.0], [295.023987, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 304.2435 Da; putative annotation: 15S-Hydroxy-8Z,11Z,13E-eicosatrienoic acid; putative formula: C20H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_5_NEG_C18:scan:10501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333385", "EXTRACTSCAN": "11846", "SCANS": "11846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9303000000-90a24072c89b2420470a"}, "peaks": [[55.424599, 64.0], [57.0345, 100.0], [58.310699, 66.0], [59.013599, 236.0], [61.378399, 63.0], [66.659798, 67.0], [67.836098, 65.0], [68.237297, 72.0], [71.013603, 178.0], [72.992897, 104.0], [75.0084, 613.0], [78.9589, 160.0], [85.029198, 406.0], [86.032997, 75.0], [86.728401, 75.0], [87.0084, 91.0], [94.662598, 71.0], [95.5187, 78.0], [102.142899, 70.0], [113.0242, 409.0], [114.027496, 74.0], [116.9282, 111.0], [119.745399, 64.0], [178.282196, 96.0], [196.036407, 82.0], [211.302902, 64.0], [219.175201, 103.0], [259.243011, 107.0], [303.233612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 240.0315 Da; putative annotation: N/A; putative formula: C10H5N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333386", "EXTRACTSCAN": "11847", "SCANS": "11847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5960100000-572b33e554ea177cda7f"}, "peaks": [[59.013401, 196.0], [64.3116, 50.0], [66.602303, 52.0], [69.528999, 71.0], [72.992699, 142.0], [75.008499, 96.0], [82.851196, 54.0], [85.029198, 259.0], [87.008598, 65.0], [89.0242, 80.0], [95.013901, 73.0], [97.327599, 56.0], [99.008499, 179.0], [103.003502, 140.0], [107.914703, 61.0], [113.0243, 999.0], [130.051193, 106.0], [139.040604, 77.0], [175.025406, 333.0], [193.034698, 135.0], [195.052505, 176.0], [196.054794, 125.0], [197.054901, 65.0], [209.600204, 64.0], [221.046204, 180.0], [222.875107, 66.0], [239.056198, 370.0], [239.090897, 96.0], [239.487701, 60.0], [249.061401, 231.0], [289.055603, 525.0], [315.573212, 64.0], [341.147614, 170.0], [415.0867, 243.0], [415.131012, 133.0], [415.174194, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 592.3568 Da; putative annotation: N/A; putative formula: C41H44N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333387", "EXTRACTSCAN": "11848", "SCANS": "11848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6910001400-8ac00a386788a86709ed"}, "peaks": [[57.974201, 15.0], [59.0126, 188.0], [67.8694, 17.0], [68.608902, 15.0], [71.012497, 475.0], [72.991501, 23.0], [73.028, 76.0], [83.012497, 26.0], [85.028397, 84.0], [87.007301, 24.0], [89.023102, 445.0], [92.743599, 16.0], [97.028099, 32.0], [99.007301, 42.0], [101.023201, 655.0], [111.007698, 28.0], [113.023201, 213.0], [119.033798, 258.0], [125.022903, 123.0], [131.033707, 54.0], [141.017593, 23.0], [143.033905, 143.0], [149.044296, 26.0], [159.029297, 23.0], [161.044693, 262.0], [167.0336, 19.0], [179.055603, 136.0], [203.054993, 23.0], [206.169098, 18.0], [221.066406, 101.0], [233.066406, 28.0], [245.065994, 85.0], [263.077301, 157.0], [323.098206, 36.0], [381.071594, 16.0], [434.080597, 17.0], [447.309204, 92.0], [526.461914, 17.0], [609.365112, 248.0], [749.814087, 18.0], [771.417786, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 446.3024 Da; putative annotation: N/A; putative formula: C21H43N4O4P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333388", "EXTRACTSCAN": "11849", "SCANS": "11849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5600309000-83b2aad2135c22c30bcc"}, "peaks": [[55.017502, 10.0], [59.0126, 45.0], [71.012604, 249.0], [73.028198, 111.0], [83.012604, 37.0], [85.028297, 100.0], [89.023201, 27.0], [95.012497, 15.0], [99.0075, 59.0], [101.023201, 393.0], [113.023201, 167.0], [143.0336, 15.0], [159.029007, 36.0], [161.044693, 100.0], [425.270599, 10.0], [445.296204, 331.0], [607.349487, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 462.2836 Da; putative annotation: N/A; putative formula: C26H43N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333389", "EXTRACTSCAN": "11850", "SCANS": "11850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-9520100000-09c0ddaf40f2441f463d"}, "peaks": [[50.361198, 31.0], [52.033199, 28.0], [58.004501, 35.0], [59.0126, 403.0], [67.556702, 208.0], [71.012497, 477.0], [85.027397, 42.0], [85.035797, 30.0], [89.023102, 999.0], [97.006203, 52.0], [98.606903, 28.0], [101.023003, 55.0], [113.023003, 152.0], [114.8134, 25.0], [119.034302, 35.0], [121.6474, 29.0], [131.033997, 326.0], [149.032898, 38.0], [149.044601, 645.0], [167.8255, 26.0], [179.055206, 151.0], [246.635803, 27.0], [253.217499, 578.0], [363.620697, 26.0], [382.349701, 30.0], [410.544312, 27.0], [415.271393, 286.0], [525.412476, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 382.2005 Da; putative annotation: N/A; putative formula: C21H26N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333390", "EXTRACTSCAN": "11851", "SCANS": "11851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-5942080000-6cf6f6ac0921a52fd0d8"}, "peaks": [[50.0672, 26.0], [53.664101, 28.0], [59.0126, 151.0], [67.656403, 157.0], [71.012604, 168.0], [73.028198, 72.0], [83.012497, 58.0], [85.028297, 63.0], [89.0233, 194.0], [89.056702, 33.0], [91.510803, 26.0], [98.741501, 24.0], [99.677696, 25.0], [101.023399, 426.0], [103.0392, 140.0], [112.984596, 49.0], [113.023399, 109.0], [119.034103, 91.0], [127.038902, 26.0], [143.034393, 89.0], [145.048492, 30.0], [161.044907, 148.0], [163.060699, 438.0], [179.482193, 23.0], [205.071594, 124.0], [231.814804, 23.0], [237.077103, 488.0], [265.092499, 43.0], [271.484314, 27.0], [371.207886, 305.0], [383.113892, 77.0], [400.75, 26.0], [429.857605, 26.0], [517.195374, 73.0], [517.266418, 999.0], [563.13623, 42.0], [563.271973, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 43.9934 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E10_NEG:scan:2080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333391", "EXTRACTSCAN": "11852", "SCANS": "11852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1930000000-468ddd7e90d5c5069f6f"}, "peaks": [[58.964802, 67.0], [59.510899, 59.0], [60.0364, 57.0], [80.963997, 56.0], [106.1782, 68.0], [175.036697, 104.0], [185.398102, 64.0], [193.047195, 999.0], [219.027298, 142.0], [237.037903, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 59.917 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_20RM_BESC-258-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run780:scan:2763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333392", "EXTRACTSCAN": "11853", "SCANS": "11853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900400000-88e33e4dd359a48125c5"}, "peaks": [[57.035, 34.0], [59.010899, 39.0], [59.0144, 141.0], [71.010399, 16.0], [71.014801, 75.0], [73.030197, 16.0], [81.035202, 13.0], [83.045898, 40.0], [83.051399, 246.0], [85.030602, 28.0], [93.036102, 34.0], [99.009804, 14.0], [99.0466, 19.0], [101.0261, 65.0], [109.023003, 18.0], [109.031197, 201.0], [111.038399, 35.0], [111.046898, 374.0], [113.026299, 54.0], [121.031502, 42.0], [123.047096, 612.0], [125.026398, 23.0], [127.041397, 16.0], [137.026398, 238.0], [143.036194, 15.0], [155.035202, 559.0], [161.026093, 29.0], [161.0457, 292.0], [175.943893, 202.0], [176.951599, 176.0], [179.036499, 13.0], [273.100006, 34.0], [285.098114, 78.0], [305.088989, 20.0], [317.088196, 113.0], [339.004395, 81.0], [381.016296, 76.0], [421.047485, 41.0], [423.130096, 999.0], [447.132294, 74.0], [483.04599, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306197 Eriodictyol (delta mass: 163.0555 Da; putative annotation: N/A; putative formula: C9H10NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:8604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333393", "EXTRACTSCAN": "11854", "SCANS": "11854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1940000000-0c46e0c16f5c88309ab3"}, "peaks": [[52.221699, 16.0], [53.859299, 23.0], [56.869301, 15.0], [60.250999, 17.0], [68.230797, 19.0], [76.892899, 21.0], [82.3657, 21.0], [83.013397, 25.0], [91.914703, 64.0], [104.0886, 22.0], [107.013802, 42.0], [121.440498, 20.0], [125.024002, 53.0], [125.966904, 19.0], [135.045105, 236.0], [136.048401, 78.0], [151.003494, 999.0], [152.006897, 111.0], [165.047699, 19.0], [167.158401, 21.0], [169.014297, 47.0], [178.416504, 20.0], [190.165497, 21.0], [213.078598, 20.0], [259.704895, 21.0], [264.939392, 20.0], [287.056, 652.0], [288.05899, 205.0], [289.061493, 27.0], [323.297913, 22.0], [324.12381, 20.0], [332.529907, 22.0], [408.76709, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 204.1148 Da; putative annotation: N/A; putative formula: C13H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A2:scan:873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333394", "EXTRACTSCAN": "11855", "SCANS": "11855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fu-5900000000-f1b892b8d01509ff4bf4"}, "peaks": [[54.382301, 48.0], [54.568501, 54.0], [57.033699, 91.0], [59.013199, 308.0], [67.539803, 49.0], [71.013397, 168.0], [72.791298, 48.0], [72.9925, 214.0], [73.029099, 80.0], [75.0084, 74.0], [83.050003, 98.0], [85.029198, 463.0], [89.023804, 107.0], [91.936699, 62.0], [92.018501, 50.0], [95.013397, 92.0], [99.008499, 128.0], [100.640404, 61.0], [101.024498, 95.0], [103.003502, 157.0], [113.024399, 999.0], [116.337601, 56.0], [119.141899, 62.0], [124.434097, 63.0], [131.034897, 104.0], [147.359894, 72.0], [151.741806, 58.0], [157.102402, 155.0], [159.117996, 400.0], [162.347794, 56.0], [175.024994, 163.0], [175.112793, 161.0], [193.0354, 873.0], [218.458405, 61.0], [243.366806, 60.0], [256.285004, 65.0], [275.104797, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol-1,4-diphosphate (delta mass: 98.1524 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333395", "EXTRACTSCAN": "11856", "SCANS": "11856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1259000000-47f1dec683003f0e997a"}, "peaks": [[54.194199, 11.0], [70.522598, 12.0], [78.958298, 54.0], [83.385399, 13.0], [83.850197, 12.0], [84.745499, 15.0], [84.750603, 14.0], [96.959099, 43.0], [96.968399, 86.0], [102.055901, 12.0], [106.314301, 16.0], [115.002899, 54.0], [124.730202, 12.0], [128.034393, 116.0], [135.055603, 18.0], [146.044907, 119.0], [149.966705, 11.0], [158.925003, 40.0], [190.761703, 12.0], [200.056305, 39.0], [222.409302, 14.0], [239.067093, 16.0], [241.011795, 488.0], [243.097305, 59.0], [257.07901, 31.0], [259.022491, 28.0], [275.088898, 104.0], [320.978088, 49.0], [321.130798, 70.0], [338.988892, 999.0], [339.037598, 14.0], [339.087006, 13.0], [339.993591, 32.0], [347.110504, 31.0], [357.108307, 15.0], [385.787598, 11.0], [391.285004, 24.0], [437.069885, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 143.8996 Da; putative annotation: N/A; putative formula: O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.945000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333396", "EXTRACTSCAN": "11857", "SCANS": "11857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btl-9830000000-be83f25231e3e41e8622"}, "peaks": [[57.653702, 205.0], [59.012901, 679.0], [61.987301, 449.0], [71.012901, 488.0], [72.534401, 229.0], [73.924301, 238.0], [85.028198, 282.0], [87.008003, 261.0], [89.0233, 974.0], [90.932602, 268.0], [101.023598, 241.0], [106.927399, 586.0], [113.023499, 451.0], [116.948601, 392.0], [117.176201, 244.0], [118.448097, 209.0], [131.0345, 450.0], [158.959595, 284.0], [160.938095, 348.0], [161.044693, 300.0], [175.190994, 220.0], [178.945694, 251.0], [202.9496, 372.0], [246.940704, 314.0], [293.087891, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 894.536 Da; putative annotation: N/A; putative formula: C49H74N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1235.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333397", "EXTRACTSCAN": "11858", "SCANS": "11858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mr-1920000000-7cf95f059cd08ae8e8d8"}, "peaks": [[71.015701, 103.0], [72.017403, 32.0], [83.049004, 39.0], [85.030403, 213.0], [89.0233, 195.0], [99.005699, 54.0], [100.904602, 45.0], [101.023697, 738.0], [113.024002, 479.0], [119.035202, 178.0], [125.024902, 196.0], [126.027397, 51.0], [131.036606, 168.0], [137.028107, 61.0], [143.033997, 237.0], [145.046799, 74.0], [149.043594, 94.0], [155.035904, 97.0], [161.045593, 596.0], [162.048706, 66.0], [179.055496, 999.0], [185.042603, 82.0], [203.057007, 70.0], [221.066803, 673.0], [245.069702, 76.0], [250.063705, 43.0], [263.078705, 492.0], [323.092499, 281.0], [333.247314, 39.0], [341.10379, 70.0], [383.117493, 55.0], [385.132996, 32.0], [407.130402, 39.0], [425.136993, 140.0], [471.542389, 45.0], [485.148895, 56.0], [589.078125, 39.0], [865.472473, 48.0], [865.510071, 46.0], [928.203186, 33.0], [947.544373, 50.0], [1027.554077, 173.0], [1028.552856, 101.0], [1089.538818, 203.0], [1090.551514, 42.0], [1091.569824, 50.0], [1107.539185, 60.0], [1189.602539, 942.0], [1190.601196, 346.0], [1191.613525, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 162.0318 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096954_n:scan:1079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333398", "EXTRACTSCAN": "11859", "SCANS": "11859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0940000000-d45d5e97334a45cc7ffd"}, "peaks": [[57.0331, 44.0], [96.968002, 11.0], [125.023102, 999.0], [137.023193, 22.0], [149.023193, 19.0], [161.0233, 344.0], [162.031204, 22.0], [164.010406, 39.0], [165.018295, 36.0], [175.039307, 45.0], [177.054794, 21.0], [201.054993, 45.0], [203.0345, 31.0], [217.050201, 25.0], [219.065796, 128.0], [225.055695, 19.0], [243.030106, 14.0], [243.066193, 49.0], [245.045197, 34.0], [269.045685, 20.0], [287.056305, 255.0], [287.149689, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 525.2409 Da; putative annotation: N/A; putative formula: C19H31N11O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333399", "EXTRACTSCAN": "11860", "SCANS": "11860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-5be76cc7286c9becdc3e"}, "peaks": [[59.011101, 45.0], [71.010696, 69.0], [73.025002, 56.0], [74.031303, 12.0], [81.030998, 12.0], [83.010201, 23.0], [89.021896, 106.0], [90.025803, 15.0], [91.0327, 12.0], [97.026802, 95.0], [98.032997, 18.0], [99.030403, 12.0], [101.022102, 254.0], [102.024597, 62.0], [103.026398, 20.0], [113.022003, 39.0], [115.037498, 23.0], [119.032898, 47.0], [125.020302, 15.0], [143.032303, 178.0], [144.037506, 73.0], [145.037704, 28.0], [149.044098, 12.0], [160.549194, 12.0], [161.044601, 999.0], [162.048492, 394.0], [163.048294, 262.0], [164.052994, 64.0], [179.0569, 380.0], [180.054993, 148.0], [181.0578, 113.0], [182.065201, 29.0], [263.070099, 57.0], [264.078613, 86.0], [265.084412, 39.0], [266.085297, 16.0], [281.091187, 12.0], [341.114899, 37.0], [342.109802, 36.0], [343.111298, 51.0], [344.119507, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 292.2035 Da; putative annotation: N/A; putative formula: C18H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333400", "EXTRACTSCAN": "11861", "SCANS": "11861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910200000-4fa86c539e28cd65fa63"}, "peaks": [[51.251499, 13.0], [59.012402, 18.0], [61.9869, 13.0], [72.991699, 14.0], [85.027702, 14.0], [109.027702, 10.0], [113.0233, 12.0], [116.926498, 12.0], [123.0439, 150.0], [133.028198, 18.0], [135.0439, 52.0], [137.023407, 11.0], [149.023102, 19.0], [150.031097, 311.0], [151.038803, 999.0], [161.022903, 22.0], [171.1017, 19.0], [179.033798, 18.0], [241.051102, 17.0], [269.010315, 13.0], [285.040405, 181.0], [286.043915, 16.0], [343.583405, 10.0], [401.065399, 14.0], [413.233185, 19.0], [417.262085, 10.0], [422.187012, 11.0], [425.235291, 49.0], [443.243011, 51.0], [461.254089, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-O-Benzoylsucrose (delta mass: 46.0417 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_89RM_GW-4579-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run975:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333401", "EXTRACTSCAN": "11862", "SCANS": "11862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1940100000-02e846f7bfdd411820b7"}, "peaks": [[71.013802, 53.0], [73.029503, 13.0], [83.013901, 14.0], [85.029503, 14.0], [87.008698, 11.0], [89.024399, 102.0], [99.008797, 11.0], [101.024498, 46.0], [113.024597, 45.0], [119.035103, 20.0], [121.029602, 999.0], [121.033401, 16.0], [125.024597, 16.0], [131.035004, 12.0], [135.008896, 13.0], [135.045395, 22.0], [143.035095, 12.0], [147.917404, 17.0], [147.926697, 17.0], [149.045502, 15.0], [151.040207, 43.0], [161.024506, 53.0], [161.045593, 39.0], [167.035004, 17.0], [175.040405, 12.0], [176.047897, 58.0], [179.035095, 79.0], [179.056198, 87.0], [191.071503, 17.0], [194.058502, 158.0], [202.0504, 19.0], [202.078796, 263.0], [202.096603, 15.0], [202.101105, 26.0], [202.1073, 13.0], [209.082001, 448.0], [221.066803, 15.0], [293.087799, 78.0], [323.098389, 195.0], [445.135101, 200.0], [445.1716, 130.0], [491.175995, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:205060 (delta mass: 18.0101 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_02 (2):scan:2600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333402", "EXTRACTSCAN": "11863", "SCANS": "11863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1900000000-1563b2d849bbe0794760"}, "peaks": [[59.009701, 18.0], [59.0126, 264.0], [64.673203, 12.0], [66.0336, 26.0], [72.294701, 11.0], [79.493797, 10.0], [87.924202, 24.0], [91.353897, 11.0], [92.049301, 188.0], [103.918999, 73.0], [104.926903, 13.0], [108.044403, 14.0], [111.055397, 16.0], [116.0495, 28.0], [118.028503, 12.0], [118.065201, 25.0], [120.044601, 127.0], [123.945396, 54.0], [131.026703, 25.0], [131.036697, 712.0], [131.046799, 14.0], [131.552994, 11.0], [134.060196, 19.0], [134.295105, 11.0], [144.044693, 22.0], [145.052002, 18.0], [146.060303, 999.0], [147.063202, 12.0], [160.040207, 53.0], [162.047699, 16.0], [163.985504, 24.0], [164.070801, 11.0], [165.102707, 61.0], [179.934692, 14.0], [190.033096, 13.0], [190.0504, 224.0], [201.947693, 11.0], [208.061401, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 155.0646 Da; putative annotation: N/A; putative formula: C5H9N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53RZM_BESC-56-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run561:scan:3753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333403", "EXTRACTSCAN": "11864", "SCANS": "11864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-4672e81d867b305d4274"}, "peaks": [[58.005299, 14.0], [59.0131, 62.0], [71.013298, 81.0], [87.0084, 16.0], [89.024101, 191.0], [101.0243, 70.0], [105.050797, 21.0], [113.024498, 53.0], [119.034897, 78.0], [143.034897, 22.0], [149.045898, 11.0], [154.057495, 999.0], [161.045303, 24.0], [179.056, 119.0], [236.0616, 19.0], [314.698395, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 182.0774 Da; putative annotation: N/A; putative formula: C3H6N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-WM_n:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333404", "EXTRACTSCAN": "11865", "SCANS": "11865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-3967000000-6d05843c5c52e801375e"}, "peaks": [[89.0233, 655.0], [101.0233, 261.0], [112.984596, 131.0], [113.023499, 160.0], [119.033798, 393.0], [143.034103, 126.0], [161.044495, 153.0], [179.055298, 457.0], [212.680496, 127.0], [212.709702, 531.0], [212.738403, 152.0], [214.214905, 161.0], [214.233704, 195.0], [305.048096, 162.0], [330.754089, 121.0], [341.109009, 999.0], [371.829102, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 113.0907 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333405", "EXTRACTSCAN": "11866", "SCANS": "11866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3690000000-0addf6a40aa272f4264b"}, "peaks": [[55.095501, 42.0], [57.0336, 89.0], [59.012798, 186.0], [71.012703, 72.0], [72.991798, 52.0], [73.028099, 86.0], [83.048897, 176.0], [85.028297, 83.0], [87.007698, 90.0], [97.064903, 45.0], [99.007797, 58.0], [99.043999, 75.0], [103.546303, 44.0], [113.0597, 56.0], [119.049004, 77.0], [123.080399, 96.0], [125.060303, 62.0], [125.095497, 48.0], [130.086304, 389.0], [135.080704, 94.0], [137.0961, 80.0], [138.963898, 51.0], [139.075607, 88.0], [149.096405, 50.0], [151.074005, 57.0], [151.111603, 58.0], [166.959198, 120.0], [167.107193, 119.0], [169.122192, 91.0], [170.986404, 65.0], [176.185501, 45.0], [182.953903, 135.0], [189.112396, 95.0], [193.122803, 92.0], [195.101395, 71.0], [195.139297, 46.0], [209.116806, 43.0], [210.949402, 287.0], [211.076202, 88.0], [211.097, 999.0], [211.133102, 137.0], [212.100906, 99.0], [213.055893, 91.0], [213.1129, 100.0], [219.843796, 46.0], [224.376297, 55.0], [224.399399, 63.0], [228.959793, 80.0], [255.092102, 367.0], [255.121902, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 990.3349 Da; putative annotation: N/A; putative formula: C57H42N12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B3:scan:169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333406", "EXTRACTSCAN": "11867", "SCANS": "11867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-5922000000-35a4c179c9756c1d3965"}, "peaks": [[59.014099, 194.0], [71.014198, 376.0], [73.0298, 352.0], [83.014603, 94.0], [85.0298, 94.0], [87.009201, 144.0], [89.024696, 597.0], [97.030098, 250.0], [97.466301, 73.0], [101.024696, 707.0], [113.024803, 469.0], [119.035698, 209.0], [125.024902, 145.0], [143.035706, 194.0], [154.051895, 109.0], [161.046295, 652.0], [164.8116, 89.0], [173.980698, 79.0], [179.057907, 519.0], [221.067703, 999.0], [287.311401, 80.0], [323.102112, 102.0], [341.109985, 87.0], [383.118286, 622.0], [425.133514, 133.0], [545.181702, 160.0], [647.211975, 108.0], [707.232727, 129.0], [1151.363159, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 222.1381 Da; putative annotation: N/A; putative formula: C12H18N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:3056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333407", "EXTRACTSCAN": "11868", "SCANS": "11868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-1307190000-b9224bd93caff13200f8"}, "peaks": [[57.034698, 20.0], [71.013802, 15.0], [88.042099, 84.0], [89.025597, 34.0], [116.016502, 96.0], [119.034401, 39.0], [127.003998, 20.0], [130.049194, 31.0], [130.061996, 71.0], [149.043304, 93.0], [161.051193, 34.0], [179.059296, 114.0], [210.120193, 13.0], [281.161102, 30.0], [282.192505, 60.0], [315.151886, 32.0], [341.109009, 710.0], [341.128387, 33.0], [366.2146, 68.0], [385.137299, 18.0], [398.185608, 232.0], [398.197998, 36.0], [432.168488, 232.0], [503.159485, 999.0], [563.153625, 21.0], [563.178528, 85.0], [563.221802, 42.0], [563.29657, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_12:scan:4573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333408", "EXTRACTSCAN": "11869", "SCANS": "11869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4900000000-047674cd334d3907b781"}, "peaks": [[59.012402, 203.0], [64.5121, 48.0], [71.012398, 103.0], [72.991798, 287.0], [73.027802, 50.0], [75.375801, 45.0], [85.027901, 58.0], [89.023598, 68.0], [103.002403, 72.0], [113.023399, 360.0], [131.033401, 76.0], [153.509094, 49.0], [179.871597, 65.0], [193.0345, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 86.0371 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333409", "EXTRACTSCAN": "11870", "SCANS": "11870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0729-9720000000-dd11233044cbbfb564cb"}, "peaks": [[57.296799, 122.0], [59.0126, 880.0], [63.368698, 114.0], [71.012398, 415.0], [72.991501, 736.0], [73.028099, 244.0], [75.007301, 435.0], [83.672997, 144.0], [85.028099, 611.0], [87.007301, 220.0], [89.022903, 263.0], [101.023201, 380.0], [103.002701, 290.0], [103.038696, 312.0], [113.023003, 829.0], [118.524696, 134.0], [118.533401, 168.0], [139.677902, 165.0], [149.910507, 141.0], [155.016602, 439.0], [191.280396, 142.0], [193.034302, 257.0], [199.007202, 194.0], [279.07309, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenyllactic acid (delta mass: 72.021 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:4789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333410", "EXTRACTSCAN": "11871", "SCANS": "11871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-0900000000-d0c5930bbbd6d7403b46"}, "peaks": [[107.047997, 71.0], [119.051498, 675.0], [134.037994, 80.0], [135.046707, 999.0], [160.927902, 174.0], [162.944794, 176.0], [163.036697, 351.0], [164.869202, 177.0], [181.049896, 416.0], [199.843506, 97.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 468.3098 Da; putative annotation: N/A; putative formula: C27H48O2S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333411", "EXTRACTSCAN": "11872", "SCANS": "11872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-5910000000-fdcae32eb7c19d97a173"}, "peaks": [[53.4133, 13.0], [55.017899, 20.0], [59.012901, 388.0], [62.420898, 12.0], [71.013, 278.0], [73.028603, 235.0], [73.057602, 12.0], [74.544601, 12.0], [75.261597, 13.0], [83.0131, 65.0], [83.179199, 13.0], [85.028702, 112.0], [87.008003, 24.0], [87.044296, 13.0], [89.023598, 204.0], [93.347198, 18.0], [96.634598, 13.0], [97.028702, 112.0], [99.008003, 31.0], [101.023598, 999.0], [103.039398, 110.0], [113.023697, 227.0], [113.6399, 14.0], [115.039398, 82.0], [119.034302, 115.0], [125.023903, 28.0], [131.034302, 54.0], [143.034393, 161.0], [145.050095, 29.0], [159.029495, 33.0], [161.045105, 400.0], [163.060699, 193.0], [172.727203, 13.0], [172.835007, 13.0], [179.056396, 16.0], [205.071503, 129.0], [208.287903, 12.0], [219.306503, 21.0], [247.082504, 156.0], [283.2323, 15.0], [303.502106, 21.0], [334.154602, 16.0], [368.813507, 12.0], [393.818695, 15.0], [397.223389, 20.0], [483.297791, 159.0], [587.241211, 16.0], [629.355896, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glyceraldehyde CollisionEnergy:205060 (delta mass: 82.0022 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1074M_20210401_9wk_RBG:scan:3155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333412", "EXTRACTSCAN": "11873", "SCANS": "11873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-4900000000-7fabae8dce762dcf1960"}, "peaks": [[53.055698, 10.0], [57.360199, 11.0], [59.012699, 21.0], [63.788101, 11.0], [71.012703, 22.0], [72.991997, 83.0], [83.429001, 13.0], [87.007599, 60.0], [89.0233, 999.0], [92.957497, 12.0], [96.959, 126.0], [101.980797, 11.0], [103.038803, 13.0], [104.214401, 12.0], [108.971497, 11.0], [117.003304, 52.0], [117.649597, 10.0], [125.008301, 15.0], [125.360497, 10.0], [126.987701, 55.0], [127.075302, 45.0], [127.1119, 10.0], [129.003204, 734.0], [133.857697, 10.0], [142.999298, 12.0], [143.018997, 21.0], [162.960205, 11.0], [168.998199, 135.0], [170.995895, 321.0], [171.013901, 798.0], [171.018799, 65.0], [171.065796, 38.0], [171.076797, 14.0], [171.101593, 64.0], [171.138107, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Docynicaside A (delta mass: 43.0061 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_F10:scan:943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333413", "EXTRACTSCAN": "11874", "SCANS": "11874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9701020000-538375737369ae4b816d"}, "peaks": [[58.2565, 43.0], [59.013302, 405.0], [68.814003, 62.0], [71.013298, 778.0], [73.028999, 340.0], [74.319702, 39.0], [83.013496, 97.0], [85.029198, 240.0], [85.785698, 53.0], [89.0242, 566.0], [89.811501, 44.0], [99.008598, 227.0], [101.0243, 999.0], [112.780403, 43.0], [113.024597, 436.0], [119.035599, 73.0], [125.024696, 73.0], [131.034805, 109.0], [132.166397, 45.0], [141.402405, 50.0], [149.046402, 57.0], [159.029404, 92.0], [161.045502, 324.0], [209.154404, 117.0], [233.067398, 68.0], [234.890793, 52.0], [344.146301, 58.0], [371.207214, 325.0], [503.249298, 796.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 274.1782 Da; putative annotation: N/A; putative formula: C14H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:1121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333414", "EXTRACTSCAN": "11875", "SCANS": "11875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkl-9720000000-cde465f13f1377530dad"}, "peaks": [[55.0173, 33.0], [57.033001, 43.0], [58.004501, 10.0], [59.012199, 581.0], [69.032898, 12.0], [71.012299, 774.0], [72.9916, 28.0], [73.027901, 272.0], [75.007202, 14.0], [83.012299, 140.0], [85.028, 315.0], [87.007301, 45.0], [89.022903, 531.0], [95.012398, 25.0], [97.028, 38.0], [99.007301, 116.0], [101.022903, 999.0], [111.007301, 79.0], [113.023003, 349.0], [115.038498, 26.0], [119.033501, 23.0], [125.023102, 71.0], [129.017899, 30.0], [131.033707, 392.0], [143.033905, 55.0], [149.044296, 98.0], [159.029007, 60.0], [161.044403, 260.0], [173.044205, 12.0], [191.055603, 15.0], [205.0345, 13.0], [215.055405, 15.0], [233.065903, 53.0], [273.170593, 14.0], [291.181213, 741.0], [423.223785, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 778.289 Da; putative annotation: N/A; putative formula: C31H52N6O11P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:1306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333415", "EXTRACTSCAN": "11876", "SCANS": "11876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9710000000-4d06d4cf1c285c508e68"}, "peaks": [[59.012402, 166.0], [69.033203, 14.0], [71.012398, 310.0], [73.028099, 46.0], [81.033203, 21.0], [83.012398, 82.0], [85.028099, 74.0], [87.007301, 111.0], [89.023003, 296.0], [95.012497, 25.0], [97.028099, 46.0], [99.0075, 30.0], [99.0438, 999.0], [101.023003, 357.0], [111.007599, 11.0], [113.023102, 360.0], [113.059303, 52.0], [115.038803, 13.0], [119.033699, 117.0], [125.023201, 200.0], [127.038803, 14.0], [131.033707, 68.0], [139.038498, 14.0], [141.054596, 53.0], [143.033798, 209.0], [149.044907, 10.0], [153.054901, 11.0], [155.033905, 11.0], [159.029099, 12.0], [161.044495, 206.0], [167.033997, 21.0], [171.066193, 10.0], [179.055298, 217.0], [203.055405, 69.0], [221.066193, 110.0], [231.050705, 16.0], [245.066299, 33.0], [263.077209, 28.0], [287.077698, 13.0], [303.108612, 20.0], [305.088013, 73.0], [323.098297, 80.0], [341.107788, 22.0], [449.128296, 13.0], [467.140106, 43.0], [485.150391, 27.0], [567.192017, 15.0], [611.180725, 14.0], [629.193115, 23.0], [711.233887, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 578.3792 Da; putative annotation: N/A; putative formula: C29H50N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:3198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333416", "EXTRACTSCAN": "11877", "SCANS": "11877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-56fb8b0f8beee7055577"}, "peaks": [[57.0331, 999.0], [59.012402, 246.0], [81.033096, 149.0], [83.012299, 23.0], [87.043602, 20.0], [99.043701, 666.0], [101.022903, 258.0], [108.989304, 29.0], [125.020798, 230.0], [126.999901, 38.0], [139.036407, 59.0], [167.031601, 48.0], [457.332489, 14.0], [471.347595, 12.0], [473.363586, 34.0], [491.374207, 35.0], [513.355774, 33.0], [533.383606, 17.0], [555.36731, 15.0], [557.344421, 13.0], [635.416626, 44.0], [657.398621, 177.0], [703.404114, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 303.1475 Da; putative annotation: N/A; putative formula: C17H21NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:4519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333417", "EXTRACTSCAN": "11878", "SCANS": "11878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9352100000-4fc259c128d6bca2c9b1"}, "peaks": [[51.9799, 78.0], [54.541401, 73.0], [57.033199, 99.0], [59.012501, 363.0], [71.012497, 322.0], [75.007301, 124.0], [75.428802, 67.0], [80.6045, 72.0], [85.028198, 580.0], [95.012497, 158.0], [99.007401, 139.0], [113.023201, 371.0], [117.764999, 98.0], [118.378403, 80.0], [145.027496, 85.0], [157.669601, 82.0], [225.679199, 82.0], [286.108704, 243.0], [287.116913, 999.0], [302.139587, 348.0], [310.98999, 93.0], [334.066986, 92.0], [383.229706, 102.0], [424.090302, 91.0], [478.17099, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 428.0907 Da; putative annotation: N/A; putative formula: C26H20O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333418", "EXTRACTSCAN": "11879", "SCANS": "11879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-2900300000-24b69c059cf0a4d0b858"}, "peaks": [[51.560699, 17.0], [54.018101, 17.0], [54.439499, 18.0], [54.840302, 15.0], [59.012501, 34.0], [61.987, 25.0], [71.012604, 16.0], [72.991203, 22.0], [75.007301, 119.0], [85.028, 104.0], [85.032303, 16.0], [85.081299, 17.0], [87.007401, 55.0], [92.175797, 29.0], [93.0327, 19.0], [99.007301, 46.0], [110.000702, 20.0], [111.043602, 23.0], [127.0392, 30.0], [129.017899, 102.0], [139.069504, 19.0], [165.039001, 27.0], [191.037399, 32.0], [191.055206, 999.0], [191.073105, 30.0], [192.058807, 82.0], [195.050201, 398.0], [276.034088, 33.0], [405.101593, 292.0], [406.104401, 48.0], [409.096191, 352.0], [410.099487, 43.0], [429.979187, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 210.0157 Da; putative annotation: N/A; putative formula: C13H8O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_10:scan:5798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333419", "EXTRACTSCAN": "11880", "SCANS": "11880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8915000000-9b6b799ab43a5e6a6ef6"}, "peaks": [[57.033501, 53.0], [59.012699, 185.0], [60.016102, 35.0], [71.012703, 157.0], [72.015999, 35.0], [83.012802, 26.0], [84.020401, 22.0], [85.028397, 999.0], [85.034401, 20.0], [86.031799, 29.0], [87.007599, 65.0], [89.023201, 420.0], [90.026703, 99.0], [91.027603, 26.0], [101.0233, 204.0], [102.026703, 51.0], [103.002602, 25.0], [111.007797, 52.0], [113.0233, 95.0], [114.026901, 39.0], [119.033897, 111.0], [120.037201, 41.0], [125.023003, 27.0], [127.050201, 27.0], [128.034195, 89.0], [129.018204, 107.0], [131.034302, 19.0], [143.033997, 61.0], [144.037094, 34.0], [145.061005, 25.0], [147.0289, 170.0], [149.044998, 19.0], [161.044495, 141.0], [162.048203, 94.0], [163.048599, 27.0], [173.008194, 26.0], [179.054993, 243.0], [180.058594, 180.0], [181.059402, 53.0], [191.0186, 233.0], [197.044601, 36.0], [209.029404, 131.0], [238.082199, 36.0], [256.093414, 111.0], [341.109314, 102.0], [342.111603, 818.0], [343.112915, 290.0], [353.111115, 20.0], [371.117798, 49.0], [389.071106, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 272.1185 Da; putative annotation: N/A; putative formula: C14H25O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D10_Hand_swab_Tomato:scan:747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333420", "EXTRACTSCAN": "11881", "SCANS": "11881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8950000000-37e0ba94c44de9094ab9"}, "peaks": [[56.703602, 35.0], [59.013199, 581.0], [63.986698, 37.0], [71.013199, 600.0], [73.029198, 148.0], [78.597099, 39.0], [83.013496, 39.0], [85.0289, 89.0], [89.0242, 685.0], [101.024696, 309.0], [109.029503, 63.0], [113.024597, 99.0], [123.044601, 151.0], [125.0243, 156.0], [131.035202, 254.0], [137.025101, 215.0], [149.0242, 52.0], [149.044907, 361.0], [150.031906, 180.0], [151.0392, 52.0], [165.018707, 83.0], [165.0569, 222.0], [175.0755, 44.0], [179.035004, 56.0], [191.056, 93.0], [195.065598, 66.0], [203.072006, 198.0], [205.051605, 73.0], [245.081497, 181.0], [267.063599, 49.0], [289.071808, 999.0], [301.034912, 50.0], [331.049713, 59.0], [421.162994, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 194.0421 Da; putative annotation: N/A; putative formula: C6H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:9558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333421", "EXTRACTSCAN": "11882", "SCANS": "11882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-4961000000-fe5f9fae54f9adb65705"}, "peaks": [[59.0131, 57.0], [71.013298, 46.0], [81.033997, 17.0], [83.049797, 379.0], [85.028999, 14.0], [89.024002, 120.0], [93.034203, 33.0], [95.049797, 12.0], [99.044899, 73.0], [100.933403, 15.0], [101.0243, 12.0], [109.029404, 26.0], [111.045097, 11.0], [115.920601, 42.0], [121.029404, 83.0], [129.019196, 21.0], [130.944107, 59.0], [131.034805, 18.0], [147.044907, 29.0], [149.045395, 20.0], [165.055496, 92.0], [179.071106, 34.0], [189.091904, 999.0], [205.086807, 324.0], [206.0905, 30.0], [207.066101, 12.0], [217.087006, 13.0], [295.133698, 698.0], [327.123505, 250.0], [328.126892, 55.0], [443.169495, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 225.0395 Da; putative annotation: N/A; putative formula: C9H11N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_54_11:scan:5487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333422", "EXTRACTSCAN": "11883", "SCANS": "11883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4910000000-4f3e6d8afc3efd94c524"}, "peaks": [[52.232498, 71.0], [59.0126, 444.0], [63.603699, 73.0], [71.012604, 304.0], [76.267097, 75.0], [79.950203, 70.0], [82.147003, 63.0], [89.023201, 595.0], [98.023697, 77.0], [100.0392, 455.0], [101.023201, 117.0], [103.539902, 69.0], [108.901001, 154.0], [113.023399, 295.0], [119.034103, 105.0], [128.034302, 999.0], [142.050003, 107.0], [142.365906, 70.0], [143.034195, 92.0], [161.044907, 149.0], [170.542999, 64.0], [179.055603, 558.0], [187.645294, 76.0], [191.327805, 65.0], [221.066299, 115.0], [236.332703, 109.0], [257.21109, 75.0], [258.455109, 81.0], [261.958588, 72.0], [278.85849, 83.0], [332.019196, 74.0], [361.144104, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 366.1156 Da; putative annotation: N/A; putative formula: C27H14N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_33_HILICneg:scan:13968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333423", "EXTRACTSCAN": "11884", "SCANS": "11884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pwj-9515018100-b828ff402845855ae097"}, "peaks": [[59.013802, 781.0], [71.014, 298.0], [73.0298, 249.0], [87.009201, 203.0], [89.024696, 627.0], [101.025002, 529.0], [113.024597, 468.0], [179.056107, 368.0], [203.060501, 169.0], [221.066299, 271.0], [325.708313, 164.0], [341.1091, 204.0], [383.118988, 837.0], [503.161011, 340.0], [647.199402, 999.0], [665.212708, 833.0], [698.775574, 190.0], [707.216797, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 209.0703 Da; putative annotation: N/A; putative formula: C11H7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333424", "EXTRACTSCAN": "11885", "SCANS": "11885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkj-9500000000-1f1f51d8359df772f207"}, "peaks": [[41.000702, 14.0], [43.0182, 14.0], [44.996399, 28.0], [45.991699, 42.0], [53.035198, 28.0], [55.014301, 14.0], [57.0317, 28.0], [58.005901, 14.0], [59.011002, 452.0], [69.030296, 28.0], [71.011803, 650.0], [72.013702, 14.0], [73.027397, 734.0], [79.014503, 42.0], [81.030998, 70.0], [83.011398, 112.0], [85.024803, 70.0], [85.996902, 14.0], [87.008499, 83.0], [88.052498, 14.0], [88.752899, 14.0], [89.021797, 809.0], [90.028397, 14.0], [95.016197, 42.0], [97.028099, 892.0], [98.034401, 14.0], [99.048599, 28.0], [100.717201, 28.0], [101.022102, 999.0], [102.023201, 42.0], [113.022003, 440.0], [114.028297, 14.0], [115.037498, 154.0], [119.034401, 151.0], [124.6371, 14.0], [125.021797, 74.0], [125.999603, 14.0], [131.032303, 115.0], [142.597305, 14.0], [143.033997, 127.0], [144.035797, 14.0], [149.044205, 28.0], [160.550995, 14.0], [161.046402, 240.0], [162.046707, 42.0], [179.053299, 193.0], [180.060806, 28.0], [181.839706, 14.0], [221.070999, 56.0], [222.073105, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 97.977 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4C:scan:1664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333425", "EXTRACTSCAN": "11886", "SCANS": "11886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4980000000-e5dd4bfb252b2f998262"}, "peaks": [[50.994499, 102.0], [53.004601, 108.0], [69.161102, 95.0], [70.677299, 94.0], [72.887497, 100.0], [83.8097, 98.0], [87.919197, 100.0], [134.036896, 212.0], [135.044601, 135.0], [148.8414, 102.0], [152.413406, 86.0], [173.458893, 490.0], [180.690201, 97.0], [193.0495, 169.0], [210.076797, 999.0], [248.032104, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 178.0484 Da; putative annotation: N/A; putative formula: C7H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E12:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333426", "EXTRACTSCAN": "11887", "SCANS": "11887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-9450411000-48f2191c01b802f053dd"}, "peaks": [[54.563099, 213.0], [62.223202, 246.0], [67.271797, 214.0], [71.277397, 218.0], [79.367302, 262.0], [88.060204, 240.0], [90.094498, 256.0], [91.915901, 289.0], [101.0242, 301.0], [139.7715, 318.0], [165.582199, 278.0], [263.775208, 266.0], [299.16629, 999.0], [444.643097, 311.0], [461.219788, 683.0], [555.035889, 309.0], [628.834473, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309370 Pumiloside (delta mass: 44.003 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_GE8_01_8431:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333427", "EXTRACTSCAN": "11888", "SCANS": "11888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0461090000-d139c40130b64419dddd"}, "peaks": [[122.026703, 92.0], [172.055695, 34.0], [183.056702, 364.0], [279.075714, 719.0], [294.092194, 60.0], [331.102386, 134.0], [415.469788, 72.0], [511.175201, 999.0], [520.82312, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 235.1068 Da; putative annotation: N/A; putative formula: C10H13N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333428", "EXTRACTSCAN": "11889", "SCANS": "11889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nu0-3910000000-643cb9e45d95dcaa7dbc"}, "peaks": [[59.012402, 236.0], [71.008598, 19.0], [71.012497, 390.0], [72.991699, 394.0], [73.027802, 368.0], [75.007301, 21.0], [83.012604, 155.0], [85.028397, 193.0], [87.007401, 100.0], [89.023201, 240.0], [95.012497, 57.0], [97.028099, 136.0], [99.007698, 90.0], [100.038902, 195.0], [101.023499, 999.0], [101.030197, 20.0], [103.038902, 106.0], [112.039299, 20.0], [113.023201, 976.0], [114.018799, 50.0], [115.0392, 79.0], [116.034698, 63.0], [119.033897, 324.0], [128.0336, 189.0], [129.0177, 339.0], [131.034103, 816.0], [131.082397, 23.0], [140.035202, 20.0], [142.049698, 112.0], [143.033997, 55.0], [144.0289, 21.0], [144.065308, 85.0], [146.044907, 24.0], [157.012894, 397.0], [157.031494, 19.0], [160.060501, 97.0], [161.044907, 422.0], [164.037796, 21.0], [175.023697, 378.0], [179.055801, 24.0], [188.057495, 23.0], [189.039703, 62.0], [202.070496, 82.0], [204.0495, 113.0], [204.088593, 27.0], [207.051605, 401.0], [207.085495, 24.0], [248.113297, 94.0], [262.095612, 270.0], [428.136688, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rubranoside A (delta mass: 210.1247 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:11589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333429", "EXTRACTSCAN": "11890", "SCANS": "11890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-9705300100-9579df80e5609dfdd339"}, "peaks": [[54.246101, 188.0], [56.110901, 203.0], [56.425999, 189.0], [60.366798, 211.0], [61.758999, 216.0], [64.523903, 204.0], [71.013199, 244.0], [71.396698, 188.0], [75.403999, 170.0], [75.592796, 197.0], [90.6632, 202.0], [91.301598, 198.0], [91.911697, 259.0], [91.914398, 480.0], [108.8414, 196.0], [112.985603, 233.0], [133.197205, 234.0], [146.244598, 203.0], [156.1306, 206.0], [162.4552, 219.0], [169.013901, 244.0], [170.523697, 262.0], [183.139099, 717.0], [198.850006, 212.0], [211.694199, 210.0], [313.143585, 510.0], [329.175201, 274.0], [331.15509, 979.0], [338.653198, 285.0], [493.207794, 999.0], [494.211914, 393.0], [595.685913, 234.0], [703.330383, 580.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 832.4623 Da; putative annotation: N/A; putative formula: C46H64N4O10)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.508000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_F7_103:scan:1499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333430", "EXTRACTSCAN": "11891", "SCANS": "11891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5911350000-d309a8c036f77d00333d"}, "peaks": [[55.018299, 45.0], [55.928398, 54.0], [59.013199, 170.0], [67.4123, 32.0], [71.013298, 215.0], [73.028999, 131.0], [80.4189, 34.0], [83.013702, 86.0], [85.029198, 85.0], [87.008598, 44.0], [89.0242, 68.0], [97.029198, 60.0], [101.0243, 593.0], [104.936302, 44.0], [107.707603, 36.0], [113.024803, 85.0], [119.034203, 44.0], [125.024399, 123.0], [127.194199, 36.0], [131.035599, 60.0], [132.689102, 37.0], [143.035095, 119.0], [152.497894, 37.0], [161.045502, 230.0], [163.061401, 109.0], [189.677795, 41.0], [189.724396, 40.0], [205.072296, 66.0], [221.066803, 46.0], [247.082504, 147.0], [323.099304, 91.0], [348.28299, 43.0], [367.125488, 102.0], [440.588287, 39.0], [469.156311, 604.0], [503.337585, 999.0], [581.498413, 45.0], [825.252808, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 618.2897 Da; putative annotation: N/A; putative formula: C30H50O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B10_92:scan:1536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333431", "EXTRACTSCAN": "11892", "SCANS": "11892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9410000000-9f6be76565b5f077f703"}, "peaks": [[53.663898, 126.0], [59.012798, 999.0], [71.012901, 784.0], [80.653198, 164.0], [85.028702, 198.0], [89.023804, 675.0], [91.891998, 158.0], [99.976601, 162.0], [101.024002, 750.0], [113.024399, 394.0], [119.034599, 314.0], [179.055099, 218.0], [221.065796, 178.0], [287.106689, 176.0], [289.854614, 168.0], [333.423309, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 116.0589 Da; putative annotation: N/A; putative formula: C4H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Al.pr._1-A,6_01_16805:scan:169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333432", "EXTRACTSCAN": "11893", "SCANS": "11893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1930000000-6d5324f049e492a1e751"}, "peaks": [[46.084202, 108.0], [54.439999, 103.0], [55.5942, 90.0], [76.508003, 95.0], [99.521896, 108.0], [103.7873, 133.0], [111.010902, 146.0], [111.813004, 155.0], [112.209, 112.0], [116.8507, 108.0], [131.732697, 125.0], [134.016098, 172.0], [135.0289, 999.0], [135.108505, 189.0], [136.034805, 155.0], [137.061996, 108.0], [138.022995, 366.0], [142.985199, 86.0], [145.082306, 142.0], [152.098999, 164.0], [178.970001, 125.0], [187.035904, 168.0], [206.056396, 172.0], [207.089005, 138.0], [213.997299, 90.0], [216.609802, 86.0], [219.379303, 121.0], [251.070694, 702.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid; LC-tDDA; CE10 (delta mass: 116.0109 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333433", "EXTRACTSCAN": "11894", "SCANS": "11894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-3900000000-6921b57f9627473ee5a4"}, "peaks": [[61.0084, 16.0], [63.023998, 38.0], [63.718498, 10.0], [67.018898, 13.0], [71.013901, 357.0], [78.0112, 289.0], [78.959099, 16.0], [79.018997, 17.0], [84.904404, 10.0], [89.003403, 220.0], [91.018997, 60.0], [91.461998, 50.0], [95.014, 35.0], [106.006203, 160.0], [115.0037, 89.0], [121.029602, 999.0], [123.000801, 21.0], [123.009003, 217.0], [136.988007, 13.0], [138.032394, 189.0], [153.043396, 18.0], [153.055893, 403.0], [165.845398, 12.0], [166.999207, 42.0], [182.021805, 74.0], [182.3629, 12.0], [183.742004, 11.0], [197.045898, 819.0], [298.949799, 13.0], [301.367188, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 152.048 Da; putative annotation: N/A; putative formula: C9H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D4_NEG:scan:650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333434", "EXTRACTSCAN": "11895", "SCANS": "11895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3903000000-21eb1c4d1617e172097e"}, "peaks": [[71.013298, 141.0], [72.9925, 14.0], [75.008202, 178.0], [83.013298, 11.0], [85.0289, 125.0], [87.008102, 119.0], [89.023697, 17.0], [93.000999, 57.0], [95.013298, 17.0], [97.0289, 18.0], [99.008202, 90.0], [101.023598, 32.0], [103.0028, 18.0], [107.049599, 152.0], [111.007896, 21.0], [113.023804, 48.0], [116.045601, 24.0], [129.0186, 115.0], [151.0392, 185.0], [159.029404, 20.0], [165.055099, 13.0], [173.470795, 36.0], [177.039505, 999.0], [178.050201, 11.0], [195.050003, 491.0], [255.013702, 10.0], [267.122589, 36.0], [269.137604, 11.0], [311.14859, 11.0], [329.086304, 624.0], [329.158905, 248.0], [329.192993, 12.0], [329.230713, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 44.0257 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_65_EMR_04_42_DD_Hilic_neg-EMR_04_42_DD:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333435", "EXTRACTSCAN": "11896", "SCANS": "11896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-5900000000-0adff0847490f1be28ae"}, "peaks": [[41.004601, 261.0], [43.018799, 318.0], [44.9972, 34.0], [55.019798, 416.0], [59.014099, 999.0], [71.014801, 215.0], [73.0298, 174.0], [79.955704, 46.0], [101.0243, 538.0], [114.931, 164.0], [130.992599, 292.0], [157.898499, 769.0], [174.899597, 910.0], [192.909897, 283.0], [192.9897, 425.0], [193.077194, 921.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 208.0973 Da; putative annotation: N/A; putative formula: C7H17N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ga.ve._1-E,1_01_16850:scan:619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333436", "EXTRACTSCAN": "11897", "SCANS": "11897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-599e299032c963d2fd80"}, "peaks": [[57.421101, 14.0], [68.468102, 13.0], [79.830299, 15.0], [83.366302, 10.0], [94.889999, 16.0], [111.502296, 12.0], [116.0672, 12.0], [116.476501, 12.0], [125.055298, 10.0], [129.768402, 11.0], [134.0345, 122.0], [135.037994, 58.0], [137.026398, 20.0], [138.8638, 17.0], [149.058304, 157.0], [159.040802, 15.0], [166.251694, 10.0], [166.318207, 11.0], [169.100006, 13.0], [171.025406, 10.0], [174.013504, 18.0], [178.025696, 64.0], [179.026794, 12.0], [189.123505, 15.0], [191.528107, 10.0], [192.921906, 14.0], [193.049698, 999.0], [193.911102, 12.0], [194.054794, 70.0], [197.098495, 13.0], [201.010895, 15.0], [209.965607, 11.0], [211.068298, 10.0], [213.128693, 13.0], [218.555893, 12.0], [223.054001, 13.0], [224.038803, 10.0], [224.090698, 13.0], [225.056702, 16.0], [239.027298, 17.0], [239.8741, 12.0], [240.140198, 12.0], [241.004395, 13.0], [242.063202, 11.0], [243.169907, 14.0], [250.109695, 11.0], [268.154388, 15.0], [286.150696, 14.0], [327.015808, 17.0], [395.803711, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 51.1291 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-rf:scan:553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333437", "EXTRACTSCAN": "11898", "SCANS": "11898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-ec6ff5a3bd601640d277"}, "peaks": [[38.7939, 30.0], [41.001499, 59.0], [41.994598, 30.0], [44.9935, 59.0], [55.0154, 30.0], [57.033001, 30.0], [59.013401, 25.0], [61.991001, 30.0], [69.031898, 30.0], [71.0467, 89.0], [73.019501, 30.0], [80.958397, 30.0], [82.022797, 25.0], [83.005798, 25.0], [85.011398, 25.0], [87.004204, 25.0], [91.016197, 30.0], [92.048897, 30.0], [93.026299, 30.0], [95.010399, 30.0], [96.956001, 89.0], [104.045998, 30.0], [104.997101, 30.0], [107.036003, 30.0], [108.043098, 89.0], [115.075401, 59.0], [116.051399, 89.0], [118.0355, 30.0], [120.041199, 495.0], [121.017799, 30.0], [123.071899, 30.0], [125.0914, 30.0], [132.038605, 149.0], [133.053101, 30.0], [134.056793, 119.0], [141.0233, 30.0], [144.041794, 89.0], [147.029099, 59.0], [151.069702, 30.0], [152.016098, 30.0], [160.039902, 210.0], [162.053406, 999.0], [168.040298, 30.0], [169.060303, 30.0], [185.012604, 30.0], [193.155899, 25.0], [195.171005, 89.0], [212.778, 25.0], [213.061005, 30.0], [213.186203, 843.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU099251 Dantrolene|1-({[5-(4-Nitrophenyl)furan-2-yl]methylidene}amino)imidazolidine-2,4-dione|1-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]imidazolidine-2,4-dione (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE30:scan:3695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333438", "EXTRACTSCAN": "11899", "SCANS": "11899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0095000000-7425ca59e1f2ceac54c4"}, "peaks": [[64.784897, 12.0], [69.1782, 13.0], [75.247498, 18.0], [81.662102, 13.0], [98.644203, 19.0], [99.019897, 71.0], [157.078506, 13.0], [187.281296, 14.0], [199.977997, 14.0], [200.035202, 292.0], [214.050903, 263.0], [215.046402, 23.0], [228.041504, 755.0], [249.130096, 14.0], [270.052002, 350.0], [299.138794, 14.0], [311.217499, 13.0], [313.0578, 999.0], [314.14679, 14.0], [362.437408, 14.0], [362.809601, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 180.0769 Da; putative annotation: N/A; putative formula: C4H13N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333439", "EXTRACTSCAN": "11900", "SCANS": "11900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0249000000-b7b0b720c3f15708c4fa"}, "peaks": [[128.035507, 23.0], [128.043503, 34.0], [143.046295, 90.0], [179.053299, 100.0], [210.089096, 43.0], [254.069901, 64.0], [254.083405, 111.0], [272.085205, 297.0], [306.0784, 999.0], [486.165314, 22.0], [486.194885, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 203.9623 Da; putative annotation: N/A; putative formula: C10H5O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE45:scan:4358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333440", "EXTRACTSCAN": "11901", "SCANS": "11901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5910000000-a48cebf7e146e93cd961"}, "peaks": [[50.798599, 79.0], [51.236, 90.0], [61.7253, 83.0], [67.311996, 87.0], [69.034203, 356.0], [71.049896, 999.0], [81.089996, 89.0], [81.120598, 80.0], [84.990501, 179.0], [96.959999, 137.0], [103.474197, 82.0], [104.372002, 81.0], [106.018303, 73.0], [106.469101, 78.0], [110.993202, 94.0], [111.308197, 77.0], [112.985497, 487.0], [116.658501, 95.0], [116.928497, 285.0], [117.4674, 113.0], [118.510101, 84.0], [121.029404, 417.0], [134.037399, 259.0], [136.406601, 88.0], [147.008499, 121.0], [148.744202, 80.0], [149.097107, 231.0], [164.454803, 85.0], [173.318604, 99.0], [177.092194, 239.0], [192.478806, 91.0], [198.178101, 95.0], [221.082001, 422.0], [357.684387, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 132.0265 Da; putative annotation: N/A; putative formula: C5H10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333441", "EXTRACTSCAN": "11902", "SCANS": "11902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-7913000000-7d5022ca65cb3629aca7"}, "peaks": [[59.014099, 888.0], [60.017399, 139.0], [71.014297, 521.0], [85.0299, 201.0], [89.024399, 495.0], [92.9207, 97.0], [101.025101, 453.0], [113.025101, 317.0], [119.036201, 302.0], [119.805099, 94.0], [131.018097, 195.0], [136.9104, 243.0], [140.252197, 101.0], [149.028503, 428.0], [161.046494, 164.0], [164.928604, 104.0], [174.956604, 186.0], [177.0569, 192.0], [244.498901, 108.0], [250.483902, 113.0], [266.842407, 112.0], [311.074188, 999.0], [311.2052, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 762.4181 Da; putative annotation: N/A; putative formula: C46H58N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.453000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-2-444-4b-S_IR02_rerun_213:scan:4956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333442", "EXTRACTSCAN": "11903", "SCANS": "11903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2400000009-a1f46627a5af9101666d"}, "peaks": [[71.012398, 60.0], [72.991699, 104.0], [85.028, 56.0], [89.023003, 29.0], [95.012299, 15.0], [101.023003, 36.0], [103.002296, 46.0], [113.023102, 122.0], [129.018097, 13.0], [131.0336, 23.0], [133.012894, 17.0], [157.013596, 10.0], [175.023804, 12.0], [193.034607, 222.0], [955.456177, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 593.574 Da; putative annotation: N/A; putative formula: C38H75NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1294.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_C_Nov_m34:scan:2201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333443", "EXTRACTSCAN": "11904", "SCANS": "11904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0090000700-9e08f50be4198242dbc4"}, "peaks": [[96.959, 15.0], [140.0112, 32.0], [196.037796, 37.0], [239.237595, 24.0], [253.217606, 30.0], [255.232803, 49.0], [279.232605, 16.0], [281.248596, 999.0], [282.251801, 135.0], [418.273407, 18.0], [436.283203, 51.0], [700.529724, 696.0], [701.53241, 247.0], [702.539307, 56.0], [726.548706, 26.0], [727.548706, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 4-hydroxybenzoate (delta mass: 30.0095 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:2325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333444", "EXTRACTSCAN": "11905", "SCANS": "11905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-1900000000-28d9b0662ae486828e5f"}, "peaks": [[51.490501, 20.0], [52.513302, 17.0], [59.012299, 32.0], [62.639, 19.0], [67.017403, 54.0], [68.996498, 32.0], [69.024696, 134.0], [69.0289, 72.0], [81.033203, 47.0], [93.033096, 144.0], [93.608902, 19.0], [95.012497, 51.0], [96.778397, 74.0], [103.620796, 19.0], [105.230202, 24.0], [106.994698, 198.0], [107.048698, 52.0], [108.020302, 113.0], [109.028099, 87.0], [121.028198, 84.0], [121.0644, 32.0], [122.035797, 204.0], [123.007599, 37.0], [123.0438, 133.0], [125.022499, 38.0], [133.064102, 24.0], [135.043396, 74.0], [136.015106, 418.0], [137.022995, 226.0], [149.022903, 139.0], [150.030701, 999.0], [151.038696, 160.0], [151.075302, 54.0], [153.054001, 32.0], [163.038605, 49.0], [165.017899, 385.0], [165.054398, 613.0], [177.054398, 32.0], [180.041397, 373.0], [194.974792, 32.0], [195.029099, 280.0], [195.065094, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 278.1332 Da; putative annotation: N/A; putative formula: C19H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096871_n:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333445", "EXTRACTSCAN": "11906", "SCANS": "11906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rj-7920000000-1dec136ff2fc0fb34116"}, "peaks": [[50.3964, 63.0], [57.0331, 456.0], [59.012402, 574.0], [71.012299, 367.0], [72.991699, 73.0], [73.028, 207.0], [75.007401, 105.0], [78.957603, 133.0], [83.048798, 301.0], [85.028198, 309.0], [87.0438, 224.0], [89.023003, 663.0], [97.064796, 89.0], [99.0438, 515.0], [101.023003, 526.0], [101.059303, 103.0], [109.064003, 90.0], [113.023697, 358.0], [113.059502, 162.0], [119.0336, 217.0], [123.0438, 162.0], [125.023102, 145.0], [125.059601, 126.0], [131.033401, 148.0], [139.075394, 136.0], [141.091293, 126.0], [141.154495, 63.0], [149.044006, 97.0], [153.054596, 85.0], [157.086594, 117.0], [159.102402, 143.0], [161.044601, 710.0], [161.620102, 71.0], [179.055801, 189.0], [189.091599, 989.0], [195.066605, 118.0], [197.045105, 164.0], [238.407898, 68.0], [238.436493, 82.0], [263.077301, 166.0], [295.134186, 999.0], [323.098785, 138.0], [384.951813, 78.0], [441.296692, 72.0], [573.36499, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono(2-ethyl-5-hydroxyhexyl) adipate (delta mass: 256.1671 Da; putative annotation: Mono(2-ethyl-5-hydroxyhexyl) adipate; putative formula: C14H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_A1_438:scan:2269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333446", "EXTRACTSCAN": "11907", "SCANS": "11907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9110010000-1f419287a83efddaeb0a"}, "peaks": [[53.0648, 21.0], [57.843399, 21.0], [58.0266, 21.0], [60.290699, 21.0], [81.034103, 399.0], [81.118599, 29.0], [83.049698, 999.0], [94.332603, 23.0], [127.0401, 66.0], [130.993698, 24.0], [131.526306, 26.0], [145.050598, 90.0], [145.123199, 38.0], [204.527603, 40.0], [273.170685, 255.0], [401.216187, 43.0], [529.338074, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 116.0088 Da; putative annotation: DL-Malic acid; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.30.HWS1_neg:scan:968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333447", "EXTRACTSCAN": "11908", "SCANS": "11908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-1910000000-b1a6a2c48268c4653606"}, "peaks": [[82.0299, 30.0], [83.049004, 35.0], [93.034401, 260.0], [94.0382, 29.0], [96.960899, 45.0], [99.007103, 26.0], [101.023903, 47.0], [110.025299, 120.0], [111.019997, 93.0], [111.044403, 118.0], [112.984497, 40.0], [115.003502, 399.0], [115.076401, 26.0], [130.086899, 295.0], [133.013702, 921.0], [134.015198, 37.0], [137.022903, 106.0], [138.028, 24.0], [155.033401, 63.0], [173.044693, 999.0], [174.048401, 110.0], [175.049698, 24.0], [191.057999, 28.0], [200.056, 201.0], [202.106506, 47.0], [243.060898, 231.0], [244.061707, 36.0], [246.9888, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 324.1064 Da; putative annotation: TURANOSE; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_33_P-SW-Pt-Inc_3__263:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333448", "EXTRACTSCAN": "11909", "SCANS": "11909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901001021-083ff59b338d1bb2d05c"}, "peaks": [[71.013496, 218.0], [85.029404, 160.0], [87.009003, 17.0], [89.024399, 145.0], [91.901199, 13.0], [95.014, 113.0], [101.024498, 40.0], [113.024696, 999.0], [119.035202, 41.0], [125.024498, 13.0], [131.035202, 15.0], [143.035202, 74.0], [161.045807, 512.0], [179.056305, 206.0], [341.109192, 309.0], [503.162506, 182.0], [665.216492, 313.0], [827.269775, 533.0], [869.274475, 11.0], [971.311279, 10.0], [989.321716, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oct-1-en-3-yl 6-O-pentopyranosylhexopyranoside (delta mass: 102.0312 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-1-E057_IR002_141:scan:2118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333449", "EXTRACTSCAN": "11910", "SCANS": "11910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9300000000-4c29b5cbd7f009d075d5"}, "peaks": [[59.012199, 638.0], [59.226799, 106.0], [59.4566, 98.0], [69.969704, 104.0], [71.0121, 999.0], [73.027802, 254.0], [83.012001, 173.0], [84.8144, 103.0], [85.027802, 489.0], [101.022797, 488.0], [109.043999, 111.0], [109.3256, 106.0], [113.0233, 226.0], [153.9245, 123.0], [161.044693, 121.0], [169.143906, 117.0], [234.646896, 106.0], [243.973602, 130.0], [518.237183, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Astilbin (delta mass: 900.2306 Da; putative annotation: N/A; putative formula: C39H44N6O15S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1349.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_RC4_01_2981:scan:217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333450", "EXTRACTSCAN": "11911", "SCANS": "11911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0931700000-f9bfadb9d038dadb14b0"}, "peaks": [[107.014999, 23.0], [125.024002, 103.0], [150.032196, 39.0], [151.003403, 753.0], [151.039505, 114.0], [152.010696, 102.0], [169.013199, 38.0], [175.036407, 20.0], [176.011993, 10.0], [177.021301, 48.0], [178.997894, 243.0], [181.011505, 23.0], [241.051407, 19.0], [267.032898, 11.0], [275.05719, 17.0], [285.041687, 456.0], [286.046509, 71.0], [297.101196, 70.0], [302.0448, 22.0], [303.052002, 190.0], [304.055695, 38.0], [305.056488, 17.0], [323.06839, 15.0], [449.109985, 999.0], [450.113892, 181.0], [451.114105, 33.0], [623.172913, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Antibiotic WS 5995-C (delta mass: 920.9932 Da; putative annotation: N/A; putative formula: C63H124N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1274.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_BE6_01_3272:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333451", "EXTRACTSCAN": "11912", "SCANS": "11912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zi0-0059000000-c24f24c55386c7829fb8"}, "peaks": [[115.561401, 14.0], [116.515602, 22.0], [137.670898, 17.0], [160.018005, 20.0], [206.986298, 10.0], [249.057404, 21.0], [251.073303, 18.0], [265.661896, 13.0], [266.056885, 169.0], [277.050812, 235.0], [278.060303, 486.0], [279.065796, 39.0], [281.080688, 80.0], [282.080505, 22.0], [294.05011, 35.0], [309.076904, 583.0], [310.084686, 39.0], [325.093811, 13.0], [335.063507, 54.0], [353.066895, 999.0], [354.070587, 131.0], [355.134613, 13.0], [492.287292, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 160.0749 Da; putative annotation: N/A; putative formula: C8H8N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333452", "EXTRACTSCAN": "11913", "SCANS": "11913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-8923000000-3f02cb84dbcce9ecdd96"}, "peaks": [[55.0177, 123.0], [57.0336, 197.0], [59.012798, 999.0], [64.981102, 94.0], [71.012802, 718.0], [72.992104, 228.0], [73.028503, 368.0], [74.470802, 96.0], [80.964302, 130.0], [83.012703, 106.0], [85.028603, 334.0], [87.007797, 194.0], [89.023399, 208.0], [97.028603, 107.0], [99.007698, 102.0], [101.023399, 999.0], [102.610397, 106.0], [103.074997, 106.0], [103.919098, 99.0], [110.023804, 157.0], [111.007896, 166.0], [111.044197, 113.0], [112.039597, 182.0], [113.023598, 386.0], [119.033897, 111.0], [121.064796, 127.0], [124.039597, 156.0], [125.023598, 112.0], [127.039001, 144.0], [129.018295, 109.0], [137.096207, 97.0], [138.055405, 149.0], [152.034393, 115.0], [161.044998, 241.0], [177.076294, 255.0], [189.091904, 103.0], [190.086594, 136.0], [193.071106, 98.0], [208.097702, 153.0], [213.462494, 101.0], [250.108597, 101.0], [263.077301, 307.0], [278.104187, 154.0], [294.098114, 105.0], [295.080902, 103.0], [338.0867, 406.0], [338.125702, 179.0], [339.07251, 343.0], [339.109314, 227.0], [339.131195, 660.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 315.6714 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.707000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl3:scan:9098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333453", "EXTRACTSCAN": "11914", "SCANS": "11914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4590000000-a14104b13c2cad998246"}, "peaks": [[52.7309, 23.0], [57.3162, 24.0], [58.645, 22.0], [59.0121, 76.0], [61.986599, 28.0], [71.012199, 87.0], [72.991501, 279.0], [78.957298, 44.0], [85.027901, 115.0], [89.022598, 63.0], [92.189697, 65.0], [95.012199, 27.0], [101.023102, 52.0], [103.001999, 55.0], [113.022797, 294.0], [130.996902, 62.0], [131.033997, 53.0], [152.994003, 140.0], [156.933197, 30.0], [162.939499, 31.0], [175.024597, 58.0], [193.0345, 296.0], [279.232513, 410.0], [280.236389, 999.0], [281.248199, 208.0], [404.178192, 34.0], [436.65271, 32.0], [446.894897, 33.0], [508.276886, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 638.4911 Da; putative annotation: N/A; putative formula: C41H66O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333454", "EXTRACTSCAN": "11915", "SCANS": "11915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9x-3649400100-4a24461895df2aeafcd6"}, "peaks": [[68.040901, 31.0], [68.898499, 33.0], [71.012497, 225.0], [78.957703, 130.0], [81.068398, 33.0], [84.989098, 119.0], [89.023003, 360.0], [97.719101, 63.0], [101.023003, 206.0], [113.022797, 54.0], [119.0336, 175.0], [141.015503, 261.0], [143.033295, 39.0], [152.994293, 468.0], [161.044907, 45.0], [179.055801, 375.0], [255.232193, 229.0], [279.234497, 35.0], [281.247986, 415.0], [282.252808, 46.0], [283.242706, 67.0], [283.265594, 358.0], [284.267303, 69.0], [303.232086, 419.0], [304.236389, 150.0], [320.561798, 33.0], [327.231995, 320.0], [328.236786, 40.0], [331.264008, 120.0], [341.10849, 999.0], [342.11441, 175.0], [417.240601, 58.0], [419.256897, 555.0], [420.260101, 158.0], [437.270599, 177.0], [474.553101, 35.0], [490.001312, 34.0], [550.359497, 41.0], [747.498474, 220.0], [748.497192, 237.0], [835.53302, 56.0], [895.582703, 33.0], [933.451721, 32.0], [935.524475, 38.0], [978.735901, 41.0], [979.753174, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 396.009 Da; putative annotation: N/A; putative formula: C15H4N6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:8527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333455", "EXTRACTSCAN": "11916", "SCANS": "11916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-7904000000-280dc62ff669e8d570d9"}, "peaks": [[51.3689, 49.0], [59.013199, 296.0], [59.310001, 59.0], [60.854301, 49.0], [60.8904, 53.0], [63.446899, 56.0], [67.232002, 52.0], [71.013199, 274.0], [72.1035, 56.0], [73.028801, 65.0], [77.889099, 56.0], [78.290199, 62.0], [80.123199, 58.0], [80.166901, 58.0], [85.029099, 393.0], [89.024002, 731.0], [89.842598, 49.0], [91.913803, 111.0], [92.731102, 54.0], [95.013603, 125.0], [98.063202, 58.0], [99.008499, 100.0], [101.021301, 54.0], [101.024101, 349.0], [109.839798, 57.0], [113.0243, 586.0], [120.609802, 53.0], [125.0242, 138.0], [131.034897, 380.0], [149.045197, 481.0], [149.237595, 58.0], [151.003403, 348.0], [164.373795, 60.0], [165.097107, 58.0], [169.014496, 109.0], [171.209702, 53.0], [175.024597, 96.0], [178.998398, 215.0], [191.056, 166.0], [229.414703, 70.0], [248.763596, 63.0], [282.574799, 66.0], [300.02771, 140.0], [301.035004, 999.0], [302.039398, 216.0], [323.017395, 243.0], [335.725586, 57.0], [358.158386, 75.0], [380.14859, 60.0], [439.206207, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 254.1517 Da; putative annotation: N/A; putative formula: C14H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:8974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333456", "EXTRACTSCAN": "11917", "SCANS": "11917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hvr-9843000000-3ce94c4df265638b11e7"}, "peaks": [[50.544998, 60.0], [51.443501, 67.0], [55.447899, 56.0], [56.929901, 58.0], [57.4161, 55.0], [57.504002, 63.0], [59.0131, 369.0], [59.0658, 66.0], [61.493099, 61.0], [61.987598, 996.0], [62.242802, 56.0], [65.352303, 62.0], [66.877197, 67.0], [70.732002, 60.0], [71.013199, 331.0], [71.458, 58.0], [73.0289, 131.0], [85.028999, 107.0], [89.023903, 956.0], [89.1054, 68.0], [101.024002, 284.0], [103.811798, 72.0], [113.024399, 319.0], [119.034897, 306.0], [121.7855, 78.0], [125.0242, 178.0], [139.3237, 70.0], [143.034805, 149.0], [155.107803, 203.0], [161.045502, 207.0], [167.034805, 880.0], [169.014297, 140.0], [179.034897, 123.0], [179.056, 497.0], [180.059906, 86.0], [197.365097, 111.0], [227.071503, 334.0], [234.467804, 75.0], [273.076691, 999.0], [284.495392, 76.0], [299.991211, 221.0], [300.0271, 569.0], [300.999115, 229.0], [301.034912, 477.0], [341.067413, 120.0], [367.751801, 85.0], [387.201691, 111.0], [404.73819, 73.0], [433.040802, 136.0], [433.078003, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 114.0677 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:11654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333457", "EXTRACTSCAN": "11918", "SCANS": "11918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6932100000-d5fd70e6f13428baf0c9"}, "peaks": [[51.7402, 66.0], [55.423801, 72.0], [61.987701, 961.0], [62.6576, 70.0], [63.245998, 80.0], [65.618301, 71.0], [67.426201, 74.0], [68.546204, 77.0], [71.013199, 86.0], [73.323097, 85.0], [83.049698, 494.0], [83.472504, 73.0], [91.912399, 136.0], [91.914703, 141.0], [95.049896, 108.0], [102.956596, 104.0], [109.029404, 355.0], [109.725601, 87.0], [111.045197, 120.0], [112.985497, 267.0], [113.060699, 265.0], [118.335098, 85.0], [121.029297, 521.0], [122.032303, 92.0], [135.045303, 115.0], [136.176102, 77.0], [147.045197, 354.0], [155.035202, 107.0], [165.055801, 235.0], [170.391998, 83.0], [171.102798, 115.0], [174.955902, 209.0], [179.071106, 176.0], [182.818298, 91.0], [197.117401, 94.0], [205.086899, 999.0], [206.0905, 136.0], [253.227798, 95.0], [275.603302, 90.0], [288.835297, 91.0], [323.990112, 91.0], [327.124298, 558.0], [327.217896, 258.0], [441.191315, 610.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 208.2007 Da; putative annotation: N/A; putative formula: C12H24N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_17:scan:4493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333458", "EXTRACTSCAN": "11919", "SCANS": "11919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9800000000-90557a821c5228404ab2"}, "peaks": [[59.012299, 631.0], [69.032799, 11.0], [71.007698, 11.0], [71.012299, 617.0], [71.015999, 11.0], [71.0168, 12.0], [73.027901, 894.0], [73.031502, 12.0], [81.032997, 47.0], [83.012299, 166.0], [85.027802, 38.0], [87.007202, 61.0], [89.016502, 16.0], [89.022797, 555.0], [95.0121, 41.0], [97.027901, 534.0], [99.043503, 19.0], [101.022797, 962.0], [113.022797, 264.0], [115.0382, 119.0], [119.033699, 116.0], [125.0224, 74.0], [131.033203, 55.0], [143.033401, 223.0], [149.044205, 18.0], [161.044006, 999.0], [173.235306, 10.0], [179.054596, 486.0], [179.072403, 16.0], [199.756302, 18.0], [221.065201, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 23.9999 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333459", "EXTRACTSCAN": "11920", "SCANS": "11920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9500000000-4a537493f52a4f43eb1d"}, "peaks": [[57.033501, 40.0], [58.324402, 13.0], [59.009399, 30.0], [59.012798, 999.0], [59.015499, 14.0], [59.0163, 15.0], [68.098396, 13.0], [69.033401, 16.0], [71.012802, 139.0], [72.992104, 34.0], [73.028397, 44.0], [73.405403, 13.0], [75.007698, 202.0], [83.012802, 18.0], [85.028503, 49.0], [87.0075, 60.0], [89.0233, 109.0], [90.932503, 14.0], [97.028099, 23.0], [99.007599, 110.0], [101.023399, 185.0], [111.007599, 40.0], [113.0233, 60.0], [117.018501, 14.0], [129.018494, 164.0], [131.034195, 39.0], [141.018097, 29.0], [146.569702, 13.0], [146.959793, 19.0], [159.029007, 131.0], [170.9599, 16.0], [171.076401, 20.0], [172.976395, 143.0], [177.022705, 20.0], [177.039795, 314.0], [190.986694, 90.0], [218.981094, 19.0], [219.0289, 20.0], [219.050705, 22.0], [219.084396, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 242.2406 Da; putative annotation: N/A; putative formula: C19H30O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:6088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333460", "EXTRACTSCAN": "11921", "SCANS": "11921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009x-7946000000-4b1a1f3d41832830143a"}, "peaks": [[51.427299, 34.0], [59.012699, 165.0], [61.987301, 198.0], [70.378601, 38.0], [71.012802, 614.0], [73.027901, 32.0], [74.023697, 68.0], [77.333099, 31.0], [84.307999, 29.0], [85.028503, 158.0], [88.039398, 47.0], [89.023499, 203.0], [91.028, 31.0], [94.0289, 48.0], [99.0075, 73.0], [101.023201, 95.0], [113.023399, 83.0], [114.055, 114.0], [114.820297, 37.0], [126.594902, 38.0], [128.0345, 324.0], [129.037994, 75.0], [130.085999, 71.0], [131.033997, 758.0], [146.045105, 66.0], [180.065201, 200.0], [187.107803, 78.0], [188.896606, 39.0], [199.108597, 40.0], [207.825897, 31.0], [219.336304, 32.0], [221.705902, 33.0], [223.1082, 93.0], [227.1409, 43.0], [228.143707, 43.0], [228.170502, 71.0], [229.156403, 329.0], [257.066101, 135.0], [257.093597, 39.0], [271.165588, 96.0], [301.176086, 104.0], [306.209808, 54.0], [313.178589, 36.0], [328.18631, 50.0], [331.187103, 35.0], [342.278412, 31.0], [348.227509, 57.0], [391.158997, 60.0], [391.237213, 75.0], [391.285889, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 606.2292 Da; putative annotation: N/A; putative formula: C27H46N2O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333461", "EXTRACTSCAN": "11922", "SCANS": "11922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rt-4945200000-e9fe33eef38de7a40a33"}, "peaks": [[54.8685, 124.0], [59.012901, 194.0], [71.012802, 243.0], [73.028503, 185.0], [85.028503, 226.0], [89.023697, 161.0], [98.040199, 127.0], [101.0233, 438.0], [113.023399, 278.0], [128.033905, 553.0], [131.034302, 644.0], [131.044693, 120.0], [142.666702, 109.0], [145.764404, 123.0], [149.044998, 154.0], [220.748703, 129.0], [238.656296, 117.0], [245.067398, 215.0], [263.077515, 580.0], [282.118286, 120.0], [306.195709, 151.0], [335.098511, 219.0], [395.118988, 999.0], [439.789886, 113.0], [467.138885, 303.0], [476.218994, 119.0], [490.457214, 116.0], [569.097717, 119.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 508.3608 Da; putative annotation: N/A; putative formula: C26H52O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:12408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333462", "EXTRACTSCAN": "11923", "SCANS": "11923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9c-9700300000-3fa491709b1eddff07fc"}, "peaks": [[54.597, 22.0], [55.0182, 27.0], [57.033798, 53.0], [59.013199, 413.0], [71.013298, 773.0], [72.016602, 22.0], [73.028999, 348.0], [83.013496, 174.0], [85.029198, 426.0], [86.0326, 25.0], [87.008499, 47.0], [89.024101, 227.0], [94.655502, 25.0], [95.013702, 45.0], [97.029404, 34.0], [99.008598, 169.0], [101.0243, 999.0], [101.027702, 39.0], [102.027603, 45.0], [107.472198, 21.0], [111.008797, 115.0], [112.985802, 21.0], [113.020599, 34.0], [113.024498, 550.0], [119.035103, 23.0], [125.024498, 69.0], [129.019394, 47.0], [131.035004, 43.0], [137.096893, 22.0], [138.670303, 21.0], [141.019501, 31.0], [143.035004, 60.0], [149.046295, 21.0], [159.029907, 107.0], [161.045502, 202.0], [166.330704, 21.0], [216.483994, 21.0], [225.113602, 22.0], [329.306091, 87.0], [336.91629, 20.0], [348.072998, 23.0], [386.946289, 24.0], [391.246002, 20.0], [491.358612, 817.0], [492.362396, 285.0], [493.36319, 26.0], [565.608582, 30.0], [623.401978, 144.0], [624.39917, 41.0], [663.780884, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 360.0829 Da; putative annotation: N/A; putative formula: C12H25O6PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC4:scan:421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333463", "EXTRACTSCAN": "11924", "SCANS": "11924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9777102600-d26c3b76f195e21c9f1c"}, "peaks": [[59.012199, 265.0], [65.469597, 93.0], [66.512001, 97.0], [71.012199, 404.0], [71.987198, 103.0], [89.022903, 411.0], [91.903801, 123.0], [101.022903, 202.0], [113.022903, 200.0], [142.432693, 129.0], [151.812805, 125.0], [161.043503, 199.0], [179.054794, 222.0], [196.893295, 108.0], [221.065994, 698.0], [249.0616, 488.0], [323.098297, 263.0], [328.659698, 103.0], [341.108398, 505.0], [342.041412, 102.0], [351.177185, 111.0], [365.9664, 107.0], [410.613892, 114.0], [432.721008, 98.0], [535.916626, 115.0], [665.211975, 409.0], [701.189026, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-D-Xylobiose (delta mass: 166.9985 Da; putative annotation: N/A; putative formula: C3H6NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P8_NEG:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333464", "EXTRACTSCAN": "11925", "SCANS": "11925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7390000000-1f9cf1414d82adcb2976"}, "peaks": [[50.522598, 22.0], [51.0896, 24.0], [59.012501, 356.0], [70.863701, 38.0], [71.012497, 237.0], [85.028099, 45.0], [89.023003, 106.0], [101.022903, 129.0], [113.023201, 45.0], [119.033501, 40.0], [128.0336, 176.0], [198.624802, 26.0], [281.087799, 999.0], [281.118988, 48.0], [309.681, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 44.1081 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H4_neg1_BR1:scan:23509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333465", "EXTRACTSCAN": "11926", "SCANS": "11926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00m0-3940000000-bffd558aee302b42b6f0"}, "peaks": [[55.574402, 33.0], [69.614197, 101.0], [69.6185, 437.0], [72.9161, 36.0], [82.543701, 35.0], [97.2649, 51.0], [99.924301, 108.0], [100.932098, 80.0], [115.919502, 87.0], [116.926697, 68.0], [117.739502, 36.0], [125.570801, 38.0], [132.371796, 33.0], [141.596603, 32.0], [141.934799, 59.0], [143.951004, 158.0], [144.921906, 90.0], [157.929794, 139.0], [174.696701, 40.0], [175.941406, 195.0], [182.045502, 35.0], [186.933502, 85.0], [187.940994, 769.0], [232.043396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 414.0656 Da; putative annotation: N/A; putative formula: C24H15O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333466", "EXTRACTSCAN": "11927", "SCANS": "11927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kpr-9812000000-ef9747c59618212aa748"}, "peaks": [[58.005901, 77.0], [59.013901, 646.0], [59.819698, 38.0], [61.7187, 36.0], [71.014, 783.0], [72.174797, 34.0], [72.992996, 113.0], [73.029503, 90.0], [78.959099, 137.0], [83.014, 50.0], [85.029602, 224.0], [87.008904, 88.0], [89.024597, 577.0], [95.014, 69.0], [96.638702, 34.0], [101.024498, 665.0], [113.024399, 354.0], [119.035103, 246.0], [125.024399, 62.0], [127.5755, 35.0], [131.034805, 109.0], [138.620605, 36.0], [143.035004, 135.0], [161.046097, 191.0], [174.951599, 41.0], [179.050598, 999.0], [179.063507, 22.0], [221.046097, 377.0], [282.85141, 38.0], [304.806213, 199.0], [383.014709, 55.0], [383.066711, 624.0], [497.077698, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 42.0094 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:4905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333467", "EXTRACTSCAN": "11928", "SCANS": "11928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-3900000000-a40ddba02ed4c9d1ee22"}, "peaks": [[57.033501, 124.0], [57.034, 199.0], [57.034401, 136.0], [59.012299, 104.0], [59.012699, 231.0], [59.0131, 371.0], [59.013599, 398.0], [59.014, 257.0], [59.0144, 119.0], [71.012901, 119.0], [71.013496, 130.0], [71.048698, 135.0], [71.049202, 237.0], [71.049797, 305.0], [71.0504, 231.0], [71.051003, 130.0], [73.029297, 100.0], [85.064201, 117.0], [85.064903, 208.0], [85.065697, 277.0], [85.066399, 217.0], [85.0672, 121.0], [90.970299, 112.0], [90.9711, 126.0], [90.972, 104.0], [113.057098, 106.0], [113.058197, 384.0], [113.059402, 710.0], [113.060501, 999.0], [113.061699, 858.0], [113.062798, 517.0], [113.063904, 203.0], [115.036797, 198.0], [115.038002, 486.0], [115.0392, 799.0], [115.040398, 921.0], [115.041496, 648.0], [115.042702, 345.0], [129.055603, 107.0], [131.069901, 106.0], [131.071304, 124.0], [131.0728, 103.0], [157.0495, 109.0], [157.051407, 111.0], [175.054993, 175.0], [175.057205, 467.0], [175.059402, 783.0], [175.0616, 927.0], [175.063797, 660.0], [175.065994, 356.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 178.0485 Da; putative annotation: N/A; putative formula: C6H10O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333468", "EXTRACTSCAN": "11929", "SCANS": "11929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9712000000-294bf714a282e2b18d24"}, "peaks": [[57.034401, 92.0], [59.013699, 881.0], [69.034599, 65.0], [71.013901, 719.0], [72.993202, 210.0], [73.029602, 507.0], [75.008797, 217.0], [78.959198, 87.0], [83.013901, 153.0], [85.029602, 673.0], [87.008797, 999.0], [89.024498, 385.0], [95.014, 86.0], [96.960197, 155.0], [97.029602, 119.0], [99.008904, 193.0], [99.045303, 98.0], [101.024498, 950.0], [103.003799, 78.0], [109.029503, 64.0], [111.008797, 114.0], [112.040703, 60.0], [113.024498, 809.0], [115.0401, 80.0], [117.019402, 75.0], [119.035103, 77.0], [125.024696, 118.0], [127.040298, 143.0], [129.019608, 290.0], [131.035004, 86.0], [138.056305, 59.0], [143.035202, 156.0], [161.045807, 427.0], [163.061493, 170.0], [175.025299, 64.0], [177.077103, 256.0], [189.092606, 86.0], [190.087997, 77.0], [193.072006, 179.0], [207.114395, 75.0], [233.093903, 71.0], [251.104599, 113.0], [277.084991, 62.0], [277.121094, 70.0], [293.12619, 60.0], [295.096985, 157.0], [295.133911, 79.0], [339.073486, 139.0], [339.092102, 429.0], [339.131714, 693.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 376.1083 Da; putative annotation: N/A; putative formula: C20H25OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:10114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333469", "EXTRACTSCAN": "11930", "SCANS": "11930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8903200000-aa6d87d1f088563c8055"}, "peaks": [[53.990101, 75.0], [58.185101, 65.0], [58.1992, 85.0], [59.013, 415.0], [68.489899, 82.0], [71.013199, 395.0], [72.904503, 76.0], [78.795998, 97.0], [82.664398, 76.0], [84.6073, 93.0], [87.592499, 108.0], [89.024002, 999.0], [94.892197, 78.0], [96.190399, 76.0], [99.148201, 80.0], [99.9291, 90.0], [101.003601, 82.0], [101.0242, 369.0], [113.0242, 159.0], [115.9991, 101.0], [131.035004, 376.0], [131.231995, 88.0], [149.045197, 558.0], [150.032196, 126.0], [151.760605, 100.0], [164.459702, 85.0], [165.055298, 188.0], [169.014404, 373.0], [169.617401, 86.0], [183.029694, 93.0], [191.056198, 223.0], [199.779694, 83.0], [214.2509, 106.0], [322.939392, 115.0], [324.101288, 187.0], [325.104187, 108.0], [336.325287, 100.0], [339.123596, 484.0], [340.126892, 172.0], [407.076294, 427.0], [418.297089, 94.0], [489.175598, 185.0], [503.804596, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 344.1832 Da; putative annotation: N/A; putative formula: C17H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Pre:scan:11126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333470", "EXTRACTSCAN": "11931", "SCANS": "11931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-7910000000-d9a580f9e7ab4989fa26"}, "peaks": [[50.698002, 148.0], [51.192501, 191.0], [53.877102, 171.0], [59.013302, 896.0], [59.663399, 161.0], [60.030701, 170.0], [63.656799, 182.0], [68.136398, 174.0], [71.013397, 326.0], [71.716797, 158.0], [72.948898, 177.0], [73.029099, 298.0], [73.207497, 163.0], [78.232498, 182.0], [89.0242, 999.0], [91.654404, 187.0], [94.961502, 174.0], [95.3069, 183.0], [96.865402, 169.0], [99.168297, 171.0], [100.785004, 163.0], [101.0243, 931.0], [103.040001, 475.0], [112.365799, 183.0], [112.985497, 237.0], [115.5261, 206.0], [115.734497, 197.0], [116.935898, 211.0], [119.035004, 220.0], [120.528999, 179.0], [121.114799, 219.0], [127.040703, 233.0], [134.8078, 186.0], [140.161194, 184.0], [143.035202, 394.0], [145.0513, 200.0], [156.447693, 199.0], [163.061096, 764.0], [174.955994, 968.0], [183.747299, 212.0], [197.189407, 209.0], [205.071701, 444.0], [234.368698, 201.0], [246.720505, 184.0], [304.913788, 402.0], [316.247314, 221.0], [461.236908, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 322.0453 Da; putative annotation: N/A; putative formula: C22H10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:9074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333471", "EXTRACTSCAN": "11932", "SCANS": "11932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4590400000-ba34bd4aa1ebb7b2b69c"}, "peaks": [[59.014099, 96.0], [71.013802, 65.0], [74.910202, 38.0], [78.959503, 54.0], [85.029701, 115.0], [88.830704, 43.0], [95.013702, 53.0], [99.009003, 58.0], [107.277298, 37.0], [113.024498, 356.0], [175.025497, 207.0], [253.050797, 999.0], [390.101288, 49.0], [429.085114, 218.0], [496.253204, 66.0], [497.243896, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Hydroxy-4'-methoxyacetophenone (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F10:scan:544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333472", "EXTRACTSCAN": "11933", "SCANS": "11933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0900000000-f49340aaffa7f4570e54"}, "peaks": [[50.8335, 12.0], [52.319698, 10.0], [52.756199, 12.0], [57.740898, 10.0], [70.916901, 12.0], [87.540398, 13.0], [89.780899, 12.0], [108.021797, 20.0], [122.037598, 24.0], [123.045097, 29.0], [133.909897, 14.0], [150.032196, 999.0], [165.055695, 952.0], [180.042801, 219.0], [195.066299, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP023711 D-Glucose-6-phosphate|Robison ester|[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate (delta mass: 242.0411 Da; putative annotation: N/A; putative formula: C7H10N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:1657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333473", "EXTRACTSCAN": "11934", "SCANS": "11934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-2292270000-158cc5109b5f15768117"}, "peaks": [[78.964699, 118.0], [96.9683, 268.0], [158.928696, 105.0], [168.992203, 130.0], [199.007202, 94.0], [204.992798, 24.0], [241.017395, 142.0], [259.026886, 999.0], [338.990692, 122.0], [385.053314, 245.0], [403.065887, 367.0], [501.025909, 112.0], [501.047607, 923.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl Haematommate (delta mass: 144.0058 Da; putative annotation: N/A; putative formula: C5H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:8717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333474", "EXTRACTSCAN": "11935", "SCANS": "11935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-1796000000-df23811cbe2536c3c175"}, "peaks": [[52.936401, 68.0], [61.575001, 59.0], [62.107201, 56.0], [64.636597, 66.0], [68.890999, 65.0], [71.466301, 70.0], [79.884003, 72.0], [99.327698, 73.0], [156.2827, 74.0], [157.050507, 144.0], [161.0242, 115.0], [161.186203, 78.0], [179.0345, 360.0], [189.019806, 112.0], [190.707199, 79.0], [191.034805, 92.0], [191.056, 853.0], [194.993607, 283.0], [201.203201, 82.0], [207.029999, 135.0], [209.045303, 606.0], [210.091202, 71.0], [218.993301, 344.0], [219.029907, 151.0], [232.000397, 87.0], [237.040604, 82.0], [238.247803, 74.0], [249.040802, 255.0], [277.035706, 194.0], [278.006287, 106.0], [290.006195, 180.0], [293.029907, 105.0], [309.060303, 97.0], [321.024994, 999.0], [322.028595, 120.0], [333.774414, 94.0], [341.258911, 83.0], [353.051208, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 146.058 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_M_Neg_MS2_rep2:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333475", "EXTRACTSCAN": "11936", "SCANS": "11936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6932000000-3c3d309353d65f522f6b"}, "peaks": [[59.013302, 999.0], [71.013298, 422.0], [72.9925, 73.0], [73.0289, 235.0], [75.008102, 82.0], [80.964401, 136.0], [85.028702, 327.0], [87.008003, 189.0], [89.023697, 188.0], [96.044502, 85.0], [101.023697, 254.0], [103.039299, 103.0], [103.940498, 208.0], [112.039497, 91.0], [113.023697, 177.0], [118.942902, 92.0], [123.044296, 77.0], [124.039597, 74.0], [125.023804, 77.0], [131.880707, 78.0], [136.076202, 70.0], [147.875504, 115.0], [159.886993, 158.0], [163.060501, 791.0], [165.8862, 208.0], [175.870193, 236.0], [177.075806, 297.0], [177.885895, 218.0], [178.086502, 165.0], [178.122803, 71.0], [178.275299, 337.0], [193.880798, 128.0], [204.101303, 91.0], [209.875504, 90.0], [221.080902, 105.0], [221.092407, 109.0], [221.128601, 144.0], [237.871094, 83.0], [247.1073, 214.0], [247.143295, 97.0], [265.081696, 139.0], [265.104004, 72.0], [265.117706, 376.0], [291.097809, 83.0], [309.028015, 79.0], [309.059814, 155.0], [309.073792, 135.0], [309.108612, 720.0], [309.145996, 149.0], [309.16861, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 146.0482 Da; putative annotation: N/A; putative formula: C8H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_M_Neg_MS2_rep3:scan:559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333476", "EXTRACTSCAN": "11937", "SCANS": "11937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7942000000-9f2b34c28786d2b622d3"}, "peaks": [[59.013401, 999.0], [69.034103, 102.0], [71.013298, 422.0], [73.0289, 193.0], [75.008202, 96.0], [80.9645, 138.0], [83.0131, 112.0], [83.0495, 104.0], [85.028801, 279.0], [87.008003, 198.0], [89.023804, 314.0], [97.028603, 208.0], [101.023598, 226.0], [103.940598, 121.0], [108.020798, 127.0], [109.028801, 267.0], [110.060303, 98.0], [111.008003, 237.0], [112.039703, 98.0], [113.023697, 210.0], [121.028801, 94.0], [124.039803, 112.0], [135.044601, 146.0], [136.076004, 99.0], [138.055298, 181.0], [146.435898, 191.0], [146.444504, 123.0], [147.875702, 102.0], [155.118301, 105.0], [162.091797, 122.0], [163.060501, 261.0], [165.886093, 187.0], [175.870499, 120.0], [177.076004, 177.0], [177.091599, 101.0], [177.886002, 174.0], [178.086304, 157.0], [193.880798, 101.0], [203.070404, 97.0], [204.102005, 149.0], [221.091797, 152.0], [221.128494, 226.0], [222.112198, 109.0], [247.1073, 225.0], [265.081696, 164.0], [265.117798, 467.0], [291.096893, 166.0], [309.061188, 280.0], [309.075012, 108.0], [309.108185, 814.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 844.2753 Da; putative annotation: N/A; putative formula: C50H44N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1005.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B2:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333477", "EXTRACTSCAN": "11938", "SCANS": "11938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9701000000-809d000fcf23f8432315"}, "peaks": [[59.014099, 108.0], [69.034798, 33.0], [71.014198, 177.0], [72.993401, 64.0], [73.029602, 109.0], [73.799004, 26.0], [75.009102, 152.0], [77.795799, 27.0], [78.959198, 72.0], [83.014198, 65.0], [85.029999, 129.0], [85.989197, 28.0], [87.009003, 93.0], [89.024597, 154.0], [95.854103, 29.0], [97.0298, 81.0], [99.0093, 67.0], [100.040802, 39.0], [101.024803, 343.0], [111.702797, 55.0], [113.024902, 289.0], [119.035301, 62.0], [125.024803, 119.0], [126.057198, 30.0], [127.0411, 48.0], [129.019897, 172.0], [131.035995, 41.0], [142.051697, 50.0], [143.035599, 136.0], [154.051407, 65.0], [159.030594, 53.0], [161.046494, 305.0], [176.787598, 25.0], [179.056595, 121.0], [221.067001, 143.0], [263.077911, 72.0], [287.110504, 30.0], [323.096802, 53.0], [341.109406, 34.0], [383.11911, 206.0], [425.130615, 42.0], [527.161621, 40.0], [545.173096, 91.0], [560.672119, 30.0], [587.177429, 31.0], [707.228271, 92.0], [1005.319824, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 518.3123 Da; putative annotation: N/A; putative formula: C25H47N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.368000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:3584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333478", "EXTRACTSCAN": "11939", "SCANS": "11939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-9764100000-478496b7004175d84229"}, "peaks": [[56.310902, 101.0], [59.012798, 738.0], [66.335403, 104.0], [68.3116, 94.0], [68.370796, 89.0], [68.4021, 123.0], [71.012901, 324.0], [71.412201, 124.0], [74.466499, 106.0], [74.471001, 152.0], [78.918098, 94.0], [85.028503, 131.0], [87.007896, 97.0], [89.023598, 390.0], [91.939697, 117.0], [101.023399, 669.0], [103.074303, 174.0], [113.023598, 202.0], [119.033997, 154.0], [125.023697, 214.0], [133.040207, 120.0], [161.044998, 201.0], [169.122803, 558.0], [184.0616, 88.0], [211.604507, 161.0], [235.082306, 173.0], [242.279007, 97.0], [253.217804, 999.0], [254.2211, 195.0], [267.197113, 235.0], [269.212402, 117.0], [303.507599, 124.0], [316.046692, 98.0], [321.769196, 109.0], [330.428589, 109.0], [336.435913, 114.0], [397.136292, 838.0], [415.146912, 124.0], [446.299286, 111.0], [491.1651, 109.0], [492.478302, 130.0], [512.818115, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 336.1145 Da; putative annotation: N/A; putative formula: C16H20N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:3770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333479", "EXTRACTSCAN": "11940", "SCANS": "11940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900010000-c6ce617be842f2abd5d5"}, "peaks": [[109.375198, 16.0], [128.4617, 15.0], [131.901901, 16.0], [134.036697, 108.0], [149.060303, 139.0], [155.035599, 22.0], [173.045395, 48.0], [173.543793, 212.0], [176.049103, 15.0], [176.067795, 24.0], [178.026794, 84.0], [193.0504, 999.0], [194.053802, 48.0], [291.298706, 16.0], [355.105591, 80.0], [483.515991, 17.0], [529.159485, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 321.0978 Da; putative annotation: N/A; putative formula: C12H20NO7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_158NEG:scan:5599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333480", "EXTRACTSCAN": "11941", "SCANS": "11941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2901020000-3f306a32a656799fc58d"}, "peaks": [[57.4174, 24.0], [70.955803, 23.0], [71.014198, 56.0], [72.9935, 102.0], [73.0298, 39.0], [75.009399, 27.0], [85.030197, 114.0], [85.6539, 23.0], [89.024902, 56.0], [89.523804, 20.0], [95.014397, 35.0], [96.729202, 25.0], [99.009102, 28.0], [101.025002, 39.0], [103.004402, 64.0], [104.387703, 25.0], [113.025398, 370.0], [115.091904, 25.0], [126.510696, 22.0], [128.120697, 26.0], [131.035904, 86.0], [145.347107, 21.0], [163.026398, 22.0], [175.026596, 48.0], [177.325699, 26.0], [183.451599, 25.0], [193.037201, 999.0], [223.454407, 24.0], [313.215912, 24.0], [337.240997, 54.0], [338.245209, 104.0], [362.726715, 23.0], [470.304291, 31.0], [500.679688, 25.0], [514.277771, 446.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP015912 alpha-Hydroxyhippuric acid|2-benzamido-2-hydroxyacetic acid (delta mass: 217.0355 Da; putative annotation: N/A; putative formula: C15H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_32_T10_NEG:scan:2512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333481", "EXTRACTSCAN": "11942", "SCANS": "11942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9510000000-81ceb8672e568e8927f3"}, "peaks": [[65.038696, 28.0], [65.0392, 33.0], [65.039703, 27.0], [74.023697, 24.0], [74.0243, 27.0], [74.024902, 21.0], [93.031303, 65.0], [93.032204, 253.0], [93.032997, 577.0], [93.033897, 928.0], [93.034698, 999.0], [93.035599, 670.0], [93.0364, 342.0], [93.0373, 99.0], [93.038101, 30.0], [93.039001, 20.0], [108.707497, 21.0], [117.408401, 19.0], [118.049301, 19.0], [118.050499, 28.0], [118.051697, 29.0], [118.052902, 19.0], [121.028702, 25.0], [121.029999, 24.0], [150.050095, 27.0], [150.051804, 97.0], [150.053604, 181.0], [150.055298, 261.0], [150.057098, 234.0], [150.058807, 145.0], [150.060593, 63.0], [194.037094, 26.0], [194.039597, 104.0], [194.042206, 199.0], [194.0448, 289.0], [194.047302, 257.0], [194.049896, 158.0], [194.052505, 66.0], [194.054993, 18.0], [199.673599, 19.0], [215.036896, 19.0], [216.020599, 58.0], [216.023605, 114.0], [216.026596, 164.0], [216.029602, 139.0], [216.0327, 82.0], [216.035706, 30.0], [380.793488, 21.0], [380.800507, 18.0], [403.94809, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Mercaptomethylbenzimidazole (delta mass: 79.9636 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:3623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333482", "EXTRACTSCAN": "11943", "SCANS": "11943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-a3d479d00701f8507141"}, "peaks": [[85.0298, 10.0], [96.959602, 12.0], [96.960503, 13.0], [99.924301, 19.0], [99.925201, 32.0], [99.926201, 37.0], [99.927101, 26.0], [119.047897, 12.0], [119.049103, 23.0], [119.050301, 31.0], [119.051598, 23.0], [130.050995, 10.0], [134.035004, 20.0], [134.036499, 34.0], [134.037903, 37.0], [134.039398, 24.0], [135.041107, 15.0], [135.042603, 35.0], [135.044098, 57.0], [135.045593, 61.0], [135.047104, 41.0], [135.048599, 21.0], [145.030304, 11.0], [162.028793, 13.0], [162.030807, 28.0], [162.0327, 33.0], [162.034698, 23.0], [162.036697, 11.0], [163.032806, 56.0], [163.034805, 234.0], [163.036804, 555.0], [163.038696, 903.0], [163.040695, 999.0], [163.042694, 687.0], [163.044601, 364.0], [163.0466, 114.0], [163.048599, 40.0], [163.050598, 26.0], [163.052597, 18.0], [242.987595, 17.0], [242.991196, 41.0], [242.994797, 67.0], [242.998398, 71.0], [243.001999, 46.0], [243.0056, 22.0], [243.117096, 12.0], [243.120697, 25.0], [243.124298, 33.0], [243.127899, 25.0], [243.1315, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid (delta mass: 438.1109 Da; putative annotation: N/A; putative formula: C19H24N2O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_GE10_01_3049:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333483", "EXTRACTSCAN": "11944", "SCANS": "11944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-020c-0961000000-85440964bec95c543f1a"}, "peaks": [[77.042099, 27.0], [99.004799, 37.0], [100.006599, 22.0], [101.024696, 25.0], [115.040001, 23.0], [119.049698, 240.0], [125.994102, 228.0], [127.003601, 796.0], [129.069901, 29.0], [131.047806, 69.0], [132.057404, 22.0], [141.019104, 999.0], [142.035294, 24.0], [145.026596, 38.0], [147.041306, 22.0], [152.980698, 28.0], [153.020798, 132.0], [156.063599, 28.0], [157.061493, 30.0], [157.986603, 23.0], [159.028397, 35.0], [161.063599, 32.0], [163.038101, 888.0], [164.044296, 40.0], [170.991394, 58.0], [173.057098, 115.0], [177.053894, 30.0], [177.145004, 20.0], [185.056, 189.0], [189.003906, 543.0], [201.055099, 439.0], [202.060196, 23.0], [203.018295, 293.0], [203.067703, 26.0], [217.0634, 31.0], [218.748505, 20.0], [219.065002, 442.0], [221.027496, 302.0], [222.031906, 33.0], [223.362595, 22.0], [229.049194, 711.0], [230.055801, 21.0], [231.768204, 24.0], [245.048904, 64.0], [273.041687, 830.0], [282.972992, 25.0], [335.03949, 322.0], [336.031891, 44.0], [367.066498, 228.0], [437.114899, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 496.2675 Da; putative annotation: N/A; putative formula: C26H40O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_GG5_01_3139:scan:306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333484", "EXTRACTSCAN": "11945", "SCANS": "11945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0059000000-2c87bfdc2731502ce912"}, "peaks": [[121.038803, 27.0], [123.045403, 41.0], [137.059692, 31.0], [207.099304, 498.0], [219.101807, 65.0], [231.162292, 41.0], [312.133789, 49.0], [313.144714, 999.0], [671.21283, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 192.0638 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333485", "EXTRACTSCAN": "11946", "SCANS": "11946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-3900000000-fdf0bc12d305e0371323"}, "peaks": [[59.013599, 88.0], [68.774902, 32.0], [70.022499, 26.0], [71.013603, 119.0], [85.055199, 37.0], [86.786102, 29.0], [87.008598, 97.0], [89.024399, 594.0], [92.063004, 30.0], [101.0243, 189.0], [113.024399, 135.0], [119.034698, 175.0], [126.056198, 36.0], [142.050797, 45.0], [143.035507, 42.0], [154.050903, 95.0], [161.045395, 209.0], [168.066696, 58.0], [177.040695, 49.0], [179.056, 999.0], [184.0616, 79.0], [191.056, 677.0], [296.320496, 37.0], [320.430115, 36.0], [345.04071, 43.0], [563.990479, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 60.0202 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_2:scan:860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333486", "EXTRACTSCAN": "11947", "SCANS": "11947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-7a17042263900fe07fa6"}, "peaks": [[59.012699, 166.0], [68.994499, 20.0], [79.956001, 31.0], [80.963898, 22.0], [102.000702, 24.0], [112.976601, 10.0], [112.9841, 48.0], [126.000397, 20.0], [130.991898, 12.0], [137.000595, 17.0], [149.0233, 26.0], [151.002502, 25.0], [154.991898, 54.0], [157.007401, 33.0], [161.034195, 22.0], [162.054703, 50.0], [164.046295, 50.0], [166.026001, 362.0], [167.029907, 20.0], [179.070801, 18.0], [179.106796, 12.0], [180.991104, 12.0], [181.049606, 999.0], [181.064896, 19.0], [182.053207, 76.0], [192.987595, 16.0], [196.983307, 33.0], [197.116806, 36.0], [200.995804, 21.0], [218.059204, 23.0], [220.983093, 59.0], [221.002502, 17.0], [223.098206, 10.0], [240.987, 66.0], [241.071396, 86.0], [241.105896, 99.0], [241.144394, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 512.3001 Da; putative annotation: N/A; putative formula: C29H52O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333487", "EXTRACTSCAN": "11948", "SCANS": "11948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4910000000-b9582cf79d019b271352"}, "peaks": [[55.018002, 16.0], [59.012901, 252.0], [71.012901, 181.0], [73.028603, 243.0], [81.0336, 20.0], [83.013, 80.0], [85.028603, 60.0], [87.007896, 26.0], [87.044197, 11.0], [89.023598, 173.0], [95.013, 13.0], [97.028603, 128.0], [99.008102, 12.0], [99.044197, 11.0], [101.023598, 999.0], [103.0392, 107.0], [113.023598, 139.0], [115.0392, 90.0], [119.034103, 91.0], [125.023598, 19.0], [127.039299, 10.0], [131.034302, 55.0], [143.034302, 192.0], [145.050201, 33.0], [159.029602, 11.0], [161.044907, 427.0], [163.060593, 248.0], [179.056107, 23.0], [205.071396, 135.0], [247.082306, 219.0], [265.093506, 22.0], [397.224792, 11.0], [483.297211, 58.0], [629.35498, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 560.1178 Da; putative annotation: N/A; putative formula: C27H28O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:4217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333488", "EXTRACTSCAN": "11949", "SCANS": "11949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-8950000000-d67ad98cf07d8f5b90a9"}, "peaks": [[57.033501, 83.0], [57.6675, 75.0], [59.012798, 125.0], [64.187401, 89.0], [64.939499, 77.0], [72.589996, 87.0], [79.874496, 85.0], [85.028503, 999.0], [99.9105, 96.0], [115.813797, 95.0], [118.030602, 91.0], [124.741699, 82.0], [125.626801, 97.0], [129.018204, 251.0], [147.029007, 272.0], [191.019104, 966.0], [208.233902, 84.0], [209.0298, 820.0], [240.065903, 96.0], [248.767593, 99.0], [303.504303, 121.0], [467.029388, 106.0], [668.145996, 98.0], [675.245178, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_QCMix_Neg_MS2_rep1:scan:239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333489", "EXTRACTSCAN": "11950", "SCANS": "11950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3490060000-9bc16f0368e1ab542452"}, "peaks": [[58.326401, 11.0], [59.013901, 54.0], [69.008102, 14.0], [71.013603, 66.0], [74.7248, 13.0], [74.758202, 12.0], [77.828003, 12.0], [81.737198, 12.0], [82.823502, 12.0], [87.008904, 32.0], [89.0243, 193.0], [89.027397, 13.0], [97.5578, 11.0], [100.734398, 12.0], [101.0243, 97.0], [113.024498, 48.0], [119.035301, 50.0], [121.704697, 14.0], [129.865097, 11.0], [143.0354, 30.0], [146.003998, 13.0], [161.045303, 80.0], [179.056198, 319.0], [190.843994, 12.0], [202.078598, 999.0], [203.082108, 171.0], [220.454697, 13.0], [221.066895, 169.0], [256.727814, 13.0], [323.099304, 28.0], [341.108398, 44.0], [503.110596, 23.0], [503.164307, 918.0], [503.212189, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 11.8848 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.930000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220903_ACN_8:scan:2423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333490", "EXTRACTSCAN": "11951", "SCANS": "11951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9400000000-0d2bfd75b3d2c19ea94e"}, "peaks": [[51.487, 80.0], [54.1964, 67.0], [57.034, 98.0], [59.013199, 473.0], [71.013397, 713.0], [72.992599, 144.0], [73.0289, 660.0], [81.033897, 127.0], [83.013397, 140.0], [85.029198, 999.0], [89.024101, 273.0], [95.013901, 127.0], [97.028999, 120.0], [98.971703, 187.0], [99.008598, 181.0], [101.024399, 210.0], [113.0243, 214.0], [131.035004, 561.0], [160.892502, 660.0], [160.930695, 397.0], [161.046295, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:3252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333491", "EXTRACTSCAN": "11952", "SCANS": "11952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07pi-3900100000-5b4d84fed778e61d4970"}, "peaks": [[59.013199, 389.0], [71.013298, 189.0], [81.034302, 171.0], [83.013603, 26.0], [83.049896, 999.0], [85.033699, 19.0], [89.0242, 79.0], [93.0345, 152.0], [97.042702, 18.0], [101.024399, 48.0], [109.029404, 195.0], [111.044998, 67.0], [111.480598, 20.0], [113.024696, 38.0], [114.992104, 18.0], [115.055298, 34.0], [117.034698, 70.0], [119.050201, 407.0], [121.029602, 496.0], [123.045197, 762.0], [125.024498, 48.0], [131.050003, 99.0], [132.058105, 38.0], [133.065903, 166.0], [135.045105, 21.0], [135.162201, 20.0], [137.024399, 340.0], [145.029495, 316.0], [145.066605, 22.0], [147.045197, 566.0], [151.003494, 28.0], [155.035004, 382.0], [159.045197, 23.0], [161.060898, 678.0], [163.0401, 288.0], [165.019608, 161.0], [175.024994, 26.0], [177.055405, 137.0], [180.042892, 146.0], [189.055695, 131.0], [195.065994, 245.0], [205.050598, 174.0], [235.061005, 70.0], [243.087601, 112.0], [249.076401, 24.0], [265.072998, 107.0], [319.102997, 193.0], [366.920013, 21.0], [421.151215, 33.0], [465.141205, 715.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 356.1467 Da; putative annotation: N/A; putative formula: C14H26N6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C1:scan:947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333492", "EXTRACTSCAN": "11953", "SCANS": "11953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1920000000-06a53bf403d014355970"}, "peaks": [[64.018501, 134.0], [73.691498, 132.0], [85.327103, 99.0], [96.959297, 113.0], [99.008797, 109.0], [107.218903, 122.0], [123.008797, 113.0], [138.032898, 173.0], [153.056702, 140.0], [178.387894, 121.0], [178.815598, 108.0], [181.014603, 181.0], [182.022797, 604.0], [183.030502, 150.0], [196.074402, 746.0], [197.045197, 999.0], [211.097794, 743.0], [235.713593, 135.0], [341.088593, 341.0], [434.654388, 133.0], [553.19281, 252.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 188.0834 Da; putative annotation: N/A; putative formula: C12H12O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060112:scan:1195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333493", "EXTRACTSCAN": "11954", "SCANS": "11954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0901000000-8f6be81121340ec2f92a"}, "peaks": [[86.494904, 23.0], [86.569099, 27.0], [98.7528, 23.0], [102.357903, 26.0], [107.051697, 23.0], [110.893303, 27.0], [117.100304, 23.0], [121.201202, 29.0], [125.818298, 24.0], [131.409195, 29.0], [131.452698, 27.0], [131.4655, 58.0], [131.468796, 60.0], [131.4823, 79.0], [131.4879, 110.0], [131.496597, 76.0], [131.498505, 65.0], [131.504105, 104.0], [131.517395, 45.0], [131.5224, 41.0], [131.5271, 37.0], [131.539703, 24.0], [133.238403, 30.0], [136.016403, 367.0], [136.7164, 25.0], [137.023102, 25.0], [142.147797, 23.0], [149.244507, 26.0], [150.697205, 23.0], [151.039902, 999.0], [151.953201, 24.0], [152.043396, 48.0], [157.644394, 24.0], [175.075806, 44.0], [192.024704, 26.0], [293.257507, 28.0], [311.128387, 151.0], [314.634308, 26.0], [331.615387, 27.0], [340.359985, 26.0], [342.110596, 83.0], [348.51889, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333494", "EXTRACTSCAN": "11955", "SCANS": "11955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0790000000-7a4606d8cb330ed165a1"}, "peaks": [[59.013802, 30.0], [68.995598, 18.0], [71.013802, 22.0], [89.024498, 49.0], [92.995697, 36.0], [112.985703, 50.0], [117.071098, 54.0], [130.066299, 84.0], [136.040497, 26.0], [136.076996, 59.0], [137.023895, 29.0], [138.056595, 34.0], [147.0065, 22.0], [149.002106, 27.0], [156.955307, 31.0], [156.999496, 26.0], [158.951508, 21.0], [160.076996, 546.0], [161.080597, 37.0], [169.008499, 114.0], [170.988297, 10.0], [184.951096, 30.0], [185.118896, 26.0], [186.999298, 31.0], [189.014496, 39.0], [192.991898, 19.0], [202.961395, 15.0], [203.128998, 83.0], [204.066895, 999.0], [205.070297, 109.0], [208.984207, 33.0], [209.021606, 10.0], [212.998505, 23.0], [226.962097, 16.0], [243.055603, 39.0], [255.115601, 22.0], [256.037994, 48.0], [271.062592, 122.0], [271.118591, 18.0], [271.154999, 28.0], [271.229187, 29.0], [272.060211, 23.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 418.2209 Da; putative annotation: N/A; putative formula: C23H35N2OPS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096849_n:scan:1060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333495", "EXTRACTSCAN": "11956", "SCANS": "11956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-8901020000-2908792e1abbbc37c6a7"}, "peaks": [[55.017399, 25.0], [57.033001, 28.0], [59.012402, 383.0], [59.0154, 18.0], [69.033203, 10.0], [71.012398, 805.0], [72.991699, 13.0], [73.028, 266.0], [75.007301, 16.0], [81.032898, 14.0], [83.012398, 73.0], [85.022903, 12.0], [85.028, 265.0], [87.007202, 41.0], [89.023003, 370.0], [95.012497, 45.0], [96.958702, 13.0], [96.968102, 56.0], [97.027901, 36.0], [99.007301, 103.0], [101.023003, 999.0], [111.007599, 15.0], [112.984398, 18.0], [113.023102, 519.0], [115.038803, 12.0], [119.0336, 149.0], [125.023102, 63.0], [129.018097, 19.0], [131.033493, 42.0], [137.0233, 29.0], [143.033798, 98.0], [159.0289, 93.0], [161.044495, 543.0], [179.055099, 74.0], [189.111404, 11.0], [205.034805, 10.0], [209.153793, 61.0], [221.066605, 27.0], [233.065994, 14.0], [245.067596, 25.0], [263.078796, 18.0], [323.096985, 11.0], [371.207886, 548.0], [533.260925, 769.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 212.0527 Da; putative annotation: N/A; putative formula: C3H14N6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096882_n:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333496", "EXTRACTSCAN": "11957", "SCANS": "11957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-0924000000-1bce44724cbd778b8195"}, "peaks": [[52.866299, 26.0], [59.012402, 69.0], [65.169601, 32.0], [73.028, 41.0], [78.957199, 30.0], [80.654999, 35.0], [83.702202, 31.0], [114.054497, 31.0], [146.080704, 45.0], [149.059296, 160.0], [150.029999, 46.0], [152.370499, 32.0], [161.059998, 76.0], [165.054794, 124.0], [172.720596, 39.0], [179.070297, 586.0], [180.041504, 48.0], [181.050003, 95.0], [182.057693, 197.0], [195.064896, 296.0], [196.073807, 104.0], [197.045303, 76.0], [197.080902, 510.0], [207.630402, 35.0], [213.075394, 36.0], [249.076706, 65.0], [251.092194, 90.0], [269.082703, 150.0], [271.096405, 71.0], [275.107208, 71.0], [283.098511, 63.0], [343.118591, 999.0], [347.115387, 61.0], [393.155792, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 792.5386 Da; putative annotation: N/A; putative formula: C45H76O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.574000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN12b:scan:9796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333497", "EXTRACTSCAN": "11958", "SCANS": "11958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-4924000010-9583a49cf11ae097b531"}, "peaks": [[71.0121, 193.0], [72.991402, 344.0], [73.027802, 25.0], [75.007004, 25.0], [83.012199, 15.0], [85.027802, 224.0], [87.007103, 44.0], [89.022697, 154.0], [95.012199, 52.0], [97.027901, 29.0], [97.0644, 17.0], [99.007202, 30.0], [101.022797, 181.0], [103.002098, 84.0], [105.017799, 155.0], [113.022903, 581.0], [119.033302, 42.0], [125.022903, 43.0], [129.017899, 33.0], [131.033295, 67.0], [133.012802, 39.0], [137.0961, 18.0], [143.033493, 18.0], [157.013107, 25.0], [161.007706, 173.0], [161.043793, 25.0], [163.023605, 15.0], [171.101303, 161.0], [175.023605, 111.0], [179.054993, 22.0], [183.137802, 18.0], [193.034195, 552.0], [211.132904, 127.0], [221.065506, 18.0], [221.117706, 22.0], [229.143799, 104.0], [235.082108, 39.0], [239.128494, 22.0], [249.024399, 34.0], [277.21701, 312.0], [291.196808, 52.0], [309.207001, 70.0], [327.217407, 999.0], [397.134796, 196.0], [415.144989, 97.0], [423.28949, 20.0], [647.345276, 15.0], [823.377686, 234.0], [879.362976, 33.0], [985.395874, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 160.1826 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:1461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333498", "EXTRACTSCAN": "11959", "SCANS": "11959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0950000000-9a11a846da110ae5acd0"}, "peaks": [[69.034203, 46.0], [81.034203, 17.0], [83.013397, 27.0], [95.013802, 45.0], [97.029404, 38.0], [107.013901, 53.0], [123.008698, 37.0], [123.045197, 46.0], [124.016998, 12.0], [125.024399, 364.0], [130.164505, 10.0], [151.003693, 244.0], [167.035095, 92.0], [169.014206, 887.0], [191.034103, 12.0], [211.207108, 45.0], [257.212189, 999.0], [285.207092, 22.0], [329.124603, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 328.0087 Da; putative annotation: N/A; putative formula: C14H8N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_F5_n:scan:20", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333499", "EXTRACTSCAN": "11960", "SCANS": "11960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-9454010000-577bbdfc5e40445adcc2"}, "peaks": [[51.3955, 19.0], [56.285599, 20.0], [60.943802, 21.0], [71.1521, 21.0], [74.072899, 20.0], [78.957802, 999.0], [84.836403, 22.0], [88.714699, 22.0], [93.961601, 24.0], [96.968498, 412.0], [111.018799, 65.0], [120.968498, 26.0], [137.163498, 24.0], [138.979202, 70.0], [141.034805, 21.0], [147.609604, 28.0], [150.979095, 71.0], [161.802505, 23.0], [162.729294, 21.0], [162.786606, 21.0], [166.425598, 21.0], [180.906998, 91.0], [187.056305, 24.0], [194.791702, 22.0], [198.917496, 309.0], [201.404495, 23.0], [210.783203, 22.0], [211.001007, 140.0], [216.928101, 43.0], [240.928696, 291.0], [241.012207, 337.0], [280.02359, 55.0], [282.939209, 65.0], [294.940094, 52.0], [312.949585, 152.0], [323.029602, 380.0], [334.129608, 25.0], [342.960693, 51.0], [360.971893, 109.0], [381.971405, 27.0], [424.977295, 82.0], [460.239288, 26.0], [466.989594, 38.0], [514.699829, 26.0], [525.397827, 28.0], [569.021301, 32.0], [587.031921, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 215.0792 Da; putative annotation: N/A; putative formula: C9H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_G12:scan:1019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333500", "EXTRACTSCAN": "11961", "SCANS": "11961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2920000000-3d5a9acc68a5744c05f2"}, "peaks": [[51.6166, 12.0], [59.0107, 20.0], [59.013199, 209.0], [62.426998, 11.0], [68.440498, 11.0], [71.013199, 45.0], [78.240799, 17.0], [78.391403, 13.0], [81.524597, 14.0], [85.029198, 57.0], [99.195099, 14.0], [113.024101, 21.0], [115.040199, 25.0], [119.827599, 14.0], [123.009003, 76.0], [124.016701, 186.0], [138.032303, 215.0], [139.004898, 20.0], [139.0401, 999.0], [145.345993, 17.0], [161.046005, 30.0], [165.055496, 146.0], [181.050903, 35.0], [203.057098, 29.0], [234.420197, 15.0], [283.082489, 354.0], [283.111511, 30.0], [343.104187, 32.0], [436.951813, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 47.4911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000799:scan:3142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333501", "EXTRACTSCAN": "11962", "SCANS": "11962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-3496000000-e9d43d9e676cc4394912"}, "peaks": [[59.012501, 740.0], [60.0158, 16.0], [61.9869, 53.0], [69.032997, 11.0], [71.012398, 66.0], [78.957703, 21.0], [84.989502, 14.0], [87.0075, 12.0], [89.022903, 221.0], [97.7155, 40.0], [101.023201, 90.0], [113.022903, 70.0], [119.0336, 86.0], [125.095802, 22.0], [141.015503, 289.0], [142.019104, 179.0], [143.034103, 39.0], [152.994598, 69.0], [157.122894, 18.0], [161.044907, 61.0], [164.034393, 35.0], [171.101898, 32.0], [179.054794, 264.0], [180.058807, 39.0], [180.989395, 32.0], [186.113205, 12.0], [199.000702, 12.0], [213.293793, 14.0], [228.065903, 11.0], [229.195602, 14.0], [279.232513, 306.0], [280.235413, 889.0], [280.253113, 18.0], [281.248413, 261.0], [283.242798, 16.0], [283.265594, 180.0], [284.246887, 38.0], [284.267487, 999.0], [285.270203, 38.0], [306.252289, 21.0], [327.233002, 83.0], [328.237305, 95.0], [328.285004, 129.0], [341.108612, 827.0], [342.111511, 213.0], [343.113098, 11.0], [388.156708, 314.0], [388.253998, 167.0], [388.301788, 80.0], [388.330811, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 220.8386 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.895000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:5012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333502", "EXTRACTSCAN": "11963", "SCANS": "11963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-8900000000-75e9debb0ea043fb4ec0"}, "peaks": [[44.996101, 43.0], [57.032501, 19.0], [57.974602, 363.0], [59.011799, 375.0], [60.014599, 31.0], [61.988201, 19.0], [69.033501, 12.0], [71.011497, 296.0], [72.0158, 19.0], [72.989899, 12.0], [79.017998, 12.0], [83.013702, 12.0], [84.019302, 12.0], [85.025803, 145.0], [86.030502, 50.0], [87.005699, 51.0], [88.011398, 12.0], [89.022903, 999.0], [90.025497, 65.0], [95.011803, 12.0], [96.044701, 12.0], [97.025101, 121.0], [98.025803, 12.0], [99.012001, 12.0], [99.739098, 12.0], [100.0383, 75.0], [101.021797, 233.0], [102.025803, 12.0], [107.038696, 19.0], [112.037903, 31.0], [113.021797, 539.0], [114.026604, 131.0], [115.0373, 139.0], [119.0327, 310.0], [120.032898, 31.0], [131.032104, 153.0], [141.018997, 25.0], [142.048904, 213.0], [143.035507, 62.0], [149.042297, 53.0], [159.031998, 19.0], [160.0616, 134.0], [161.042801, 189.0], [162.048401, 19.0], [178.519501, 19.0], [179.055099, 551.0], [180.060699, 58.0], [221.064804, 253.0], [263.072906, 25.0], [340.122498, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 42.1989 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta16_18HRS_C_LIPID_153_NEG_19Apr16_Legolas_HSS-T3_A925:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333503", "EXTRACTSCAN": "11964", "SCANS": "11964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0980000000-199abd82ad0c8fa54d77"}, "peaks": [[106.112099, 294.0], [152.108505, 529.0], [153.063095, 382.0], [155.048706, 177.0], [160.152206, 627.0], [167.089493, 511.0], [193.087601, 628.0], [195.029404, 695.0], [211.229507, 999.0], [212.240295, 685.0], [213.214996, 332.0], [227.205399, 666.0], [237.258194, 351.0], [255.361893, 397.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 440.0785 Da; putative annotation: N/A; putative formula: C20H24O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D013d-14:scan:1111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333504", "EXTRACTSCAN": "11965", "SCANS": "11965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9611100000-f61214ff88f6cd013264"}, "peaks": [[53.466, 227.0], [58.229401, 179.0], [59.012501, 300.0], [85.028198, 774.0], [91.367897, 225.0], [91.869797, 258.0], [93.958603, 189.0], [94.260696, 198.0], [95.012199, 290.0], [104.777, 203.0], [113.023201, 999.0], [139.038406, 219.0], [175.0242, 253.0], [189.055801, 268.0], [219.065903, 255.0], [280.448914, 264.0], [359.113708, 356.0], [439.071686, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 228.9914 Da; putative annotation: N/A; putative formula: C6H7N5O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC140:scan:475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333505", "EXTRACTSCAN": "11966", "SCANS": "11966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4i-8922500000-495ceb276b0a3b9d4347"}, "peaks": [[59.012299, 234.0], [61.986801, 69.0], [71.012299, 253.0], [72.991699, 31.0], [73.028, 23.0], [75.007103, 173.0], [83.048798, 112.0], [85.028, 477.0], [87.007103, 140.0], [89.023201, 67.0], [91.903702, 46.0], [95.012398, 126.0], [96.015602, 19.0], [99.007301, 198.0], [103.002296, 75.0], [113.023003, 999.0], [113.030998, 34.0], [114.026497, 71.0], [115.002502, 64.0], [117.018097, 108.0], [128.891098, 21.0], [129.0186, 37.0], [134.060196, 83.0], [136.074707, 21.0], [148.075806, 23.0], [175.023895, 354.0], [175.037598, 22.0], [189.076401, 23.0], [191.106995, 39.0], [193.123093, 61.0], [214.987198, 78.0], [227.084503, 305.0], [228.089005, 91.0], [229.079498, 27.0], [244.998398, 22.0], [257.128998, 36.0], [308.97171, 21.0], [313.015106, 22.0], [314.018585, 21.0], [317.125793, 39.0], [327.135406, 83.0], [328.137909, 29.0], [343.994293, 77.0], [358.009888, 111.0], [369.026886, 30.0], [369.156708, 156.0], [402.959412, 22.0], [403.116913, 862.0], [403.169586, 26.0], [404.120209, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309327 Feruloyl Hexoside (isomer of 847) (delta mass: 46.0022 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.30.LWS1_neg:scan:2704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333506", "EXTRACTSCAN": "11967", "SCANS": "11967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0901000000-2d7cca3192663773ee99"}, "peaks": [[119.050301, 17.0], [133.027298, 12.0], [134.036499, 621.0], [135.040497, 38.0], [141.102402, 13.0], [149.059296, 86.0], [150.063599, 14.0], [178.026596, 111.0], [193.0495, 999.0], [194.053101, 87.0], [195.054504, 13.0], [197.127396, 25.0], [241.117401, 45.0], [313.137207, 72.0], [355.100708, 209.0], [356.104614, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 160.0369 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:1151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333507", "EXTRACTSCAN": "11968", "SCANS": "11968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-5490340000-7cbdedc4566e0a4872ad"}, "peaks": [[59.013199, 188.0], [71.013298, 105.0], [77.504501, 71.0], [78.7985, 80.0], [79.380096, 80.0], [91.608902, 88.0], [99.480301, 90.0], [101.0242, 199.0], [103.731003, 96.0], [169.826996, 87.0], [176.567307, 102.0], [253.173798, 88.0], [299.165314, 999.0], [314.038696, 107.0], [461.221405, 423.0], [593.261108, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pumiloside (delta mass: 67.9986 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_GG5_01_8440:scan:289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333508", "EXTRACTSCAN": "11969", "SCANS": "11969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-0584090000-3a8be16f376c211b6eb0"}, "peaks": [[137.178101, 66.0], [183.052399, 474.0], [183.104095, 110.0], [239.053802, 73.0], [278.943787, 57.0], [279.075287, 867.0], [291.106812, 94.0], [307.081787, 83.0], [314.078094, 68.0], [331.102692, 57.0], [337.089294, 249.0], [352.129211, 50.0], [353.122498, 41.0], [370.138489, 78.0], [511.174713, 999.0], [533.262695, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 58.0418 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333509", "EXTRACTSCAN": "11970", "SCANS": "11970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9500000000-d9a1f9e01b627a695298"}, "peaks": [[55.0182, 104.0], [57.034, 215.0], [59.0103, 31.0], [59.013302, 680.0], [60.313599, 23.0], [67.018501, 30.0], [70.5243, 24.0], [71.007004, 23.0], [71.009903, 48.0], [71.013397, 661.0], [72.9925, 101.0], [73.029198, 146.0], [75.0084, 163.0], [77.827698, 27.0], [83.013702, 175.0], [85.029297, 999.0], [87.008598, 72.0], [89.0242, 450.0], [93.780098, 25.0], [99.008797, 166.0], [101.0243, 132.0], [107.931702, 276.0], [109.93, 151.0], [112.173302, 26.0], [113.024597, 215.0], [115.939903, 55.0], [116.927101, 49.0], [116.9347, 647.0], [117.938202, 60.0], [121.509399, 30.0], [123.045097, 42.0], [123.902199, 62.0], [125.899803, 149.0], [129.019394, 128.0], [131.035294, 97.0], [135.030304, 177.0], [135.045502, 42.0], [147.029999, 47.0], [149.045807, 100.0], [176.017303, 31.0], [178.417007, 34.0], [188.985107, 47.0], [207.030197, 101.0], [207.087708, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 518.3613 Da; putative annotation: N/A; putative formula: C32H54OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:3179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333510", "EXTRACTSCAN": "11971", "SCANS": "11971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9510000000-3acd62fd99cae4f26e90"}, "peaks": [[52.228001, 88.0], [59.013302, 999.0], [68.611702, 86.0], [68.995003, 139.0], [71.0131, 531.0], [72.992599, 401.0], [80.297798, 106.0], [89.0243, 749.0], [94.995102, 101.0], [101.024498, 463.0], [104.509102, 88.0], [105.019699, 97.0], [112.986, 248.0], [113.024803, 237.0], [119.035004, 97.0], [125.097397, 110.0], [132.492905, 103.0], [155.027206, 98.0], [179.055695, 459.0], [219.467194, 104.0], [237.597107, 107.0], [255.234802, 179.0], [469.379395, 116.0], [555.442383, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 274.063 Da; putative annotation: N/A; putative formula: C18H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089834:MS30_20190912_Patric_08:scan:1192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333511", "EXTRACTSCAN": "11972", "SCANS": "11972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-1942000000-8d3c5277809973a2549e"}, "peaks": [[62.525501, 64.0], [68.011597, 212.0], [74.023499, 91.0], [77.336304, 60.0], [88.523003, 60.0], [103.254997, 61.0], [113.009003, 68.0], [128.034698, 999.0], [133.571396, 59.0], [134.855896, 63.0], [138.322601, 57.0], [143.045105, 931.0], [150.7202, 72.0], [153.065506, 81.0], [160.0065, 394.0], [179.045105, 457.0], [185.055603, 74.0], [185.158295, 68.0], [210.087708, 399.0], [241.082397, 74.0], [254.078796, 579.0], [272.089111, 656.0], [288.065613, 70.0], [294.41449, 64.0], [304.059906, 89.0], [306.076691, 632.0], [355.899292, 75.0], [578.631226, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 44.0266 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092114:Chabo_10_neg:scan:734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333512", "EXTRACTSCAN": "11973", "SCANS": "11973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0790000000-844fbb36258abe850ffa"}, "peaks": [[81.034302, 27.0], [83.049896, 30.0], [85.029198, 36.0], [95.049797, 59.0], [97.029404, 26.0], [97.065598, 24.0], [99.0448, 20.0], [107.050102, 39.0], [109.029602, 29.0], [109.065804, 50.0], [111.044998, 56.0], [113.024597, 25.0], [119.086502, 18.0], [121.065903, 67.0], [123.044899, 47.0], [123.081497, 67.0], [125.024399, 18.0], [125.060699, 48.0], [133.065796, 40.0], [135.045303, 17.0], [135.081406, 39.0], [137.060699, 57.0], [137.097198, 78.0], [139.039795, 56.0], [139.076508, 38.0], [141.056305, 18.0], [147.081696, 111.0], [149.060593, 36.0], [149.097107, 28.0], [151.039993, 16.0], [151.076508, 60.0], [163.076797, 39.0], [165.055496, 35.0], [165.092194, 322.0], [167.071198, 41.0], [173.097504, 42.0], [175.077805, 18.0], [179.071503, 30.0], [181.087006, 50.0], [191.071198, 102.0], [191.108002, 203.0], [193.086807, 31.0], [209.047699, 16.0], [209.081696, 286.0], [209.099701, 16.0], [209.116898, 71.0], [235.060898, 42.0], [235.097, 75.0], [253.072403, 725.0], [253.108505, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Oxo-2-deoxyadenosine (delta mass: 267.0971 Da; putative annotation: N/A; putative formula: C10H13N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool10_20230523075759:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333513", "EXTRACTSCAN": "11974", "SCANS": "11974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-2791000000-9539412bb70c01e03b4b"}, "peaks": [[51.861, 55.0], [56.9161, 57.0], [60.187901, 61.0], [61.293201, 78.0], [75.0121, 60.0], [79.129204, 56.0], [85.691101, 62.0], [100.0047, 61.0], [111.019203, 84.0], [176.057297, 999.0], [182.113907, 60.0], [218.064194, 446.0], [218.0914, 230.0], [266.089508, 689.0], [303.167297, 99.0], [307.209412, 85.0], [444.070587, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HISTAMINE (delta mass: 563.3932 Da; putative annotation: N/A; putative formula: C31H53N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H3_128:scan:1942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333514", "EXTRACTSCAN": "11975", "SCANS": "11975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-2917000000-2d748ae7546cbcc70938"}, "peaks": [[54.982101, 11.0], [55.082001, 11.0], [63.868599, 11.0], [67.029602, 21.0], [67.112701, 11.0], [80.037498, 46.0], [81.045197, 91.0], [83.849297, 12.0], [93.045502, 67.0], [109.200302, 15.0], [110.072403, 630.0], [110.6455, 13.0], [137.035294, 35.0], [154.062302, 455.0], [199.169998, 56.0], [211.912292, 14.0], [238.181702, 53.0], [274.229401, 42.0], [292.240387, 59.0], [304.131714, 15.0], [327.147186, 16.0], [336.229706, 999.0], [354.182587, 18.0], [359.029785, 14.0], [421.661987, 15.0], [424.078094, 15.0], [604.555725, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 496.2513 Da; putative annotation: N/A; putative formula: C35H32N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C9_186:scan:1608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333515", "EXTRACTSCAN": "11976", "SCANS": "11976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lk9-9510003000-e0f47554326a72817928"}, "peaks": [[58.244202, 124.0], [59.013199, 849.0], [62.335999, 127.0], [63.0485, 102.0], [71.013199, 671.0], [82.063904, 129.0], [85.029099, 181.0], [89.024002, 537.0], [91.892303, 156.0], [101.0243, 391.0], [113.0243, 428.0], [119.034897, 223.0], [137.562195, 150.0], [161.254807, 138.0], [163.203201, 132.0], [179.056107, 329.0], [203.0979, 142.0], [214.558304, 130.0], [221.066803, 358.0], [453.23349, 288.0], [554.950195, 174.0], [615.284973, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 179.0584 Da; putative annotation: N/A; putative formula: C9H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:rice_01mgmL_neg_2:scan:1220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333516", "EXTRACTSCAN": "11977", "SCANS": "11977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvi-2930000000-875440b5ea3ef64dbc98"}, "peaks": [[58.028801, 607.0], [59.0126, 24.0], [85.039497, 22.0], [91.555397, 10.0], [93.0336, 87.0], [108.044296, 33.0], [110.059898, 11.0], [122.059998, 17.0], [124.075996, 19.0], [135.031006, 26.0], [137.023193, 36.0], [138.055206, 29.0], [144.563095, 11.0], [150.055206, 999.0], [152.070496, 28.0], [167.0672, 17.0], [167.082001, 264.0], [167.106796, 23.0], [168.065903, 600.0], [178.0504, 218.0], [209.092804, 870.0], [219.683502, 25.0], [219.709396, 19.0], [222.100906, 10.0], [244.097107, 21.0], [272.987915, 32.0], [287.103394, 25.0], [303.133301, 31.0], [305.114105, 29.0], [347.125092, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 276.1576 Da; putative annotation: N/A; putative formula: C13H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:6719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333517", "EXTRACTSCAN": "11978", "SCANS": "11978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9420100000-d266d0ceb6d310162bc9"}, "peaks": [[54.417301, 43.0], [58.9408, 48.0], [59.012402, 999.0], [60.085098, 42.0], [71.012299, 635.0], [72.443001, 52.0], [73.027901, 139.0], [83.012497, 75.0], [85.028, 296.0], [89.022797, 290.0], [90.913696, 49.0], [91.489799, 51.0], [92.106697, 72.0], [92.111504, 100.0], [93.025703, 43.0], [93.436401, 52.0], [94.877098, 47.0], [99.007202, 89.0], [101.023003, 604.0], [113.023003, 271.0], [114.8619, 48.0], [131.033798, 179.0], [145.443497, 61.0], [150.083801, 49.0], [161.044601, 256.0], [172.689697, 50.0], [181.931, 58.0], [233.154205, 86.0], [248.462204, 61.0], [253.038498, 67.0], [277.165588, 674.0], [394.494293, 57.0], [395.209198, 107.0], [409.207611, 542.0], [413.220398, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid - 40.0 eV (delta mass: 298.105 Da; putative annotation: N/A; putative formula: C9H23N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333518", "EXTRACTSCAN": "11979", "SCANS": "11979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1901000000-d7aa67d54e74901d99d3"}, "peaks": [[50.5597, 11.0], [59.013802, 25.0], [62.365002, 10.0], [69.0345, 36.0], [71.013802, 26.0], [78.011101, 58.0], [79.018898, 29.0], [81.034897, 19.0], [85.024498, 12.0], [85.029198, 12.0], [85.846397, 10.0], [91.461502, 12.0], [93.034302, 15.0], [95.013901, 30.0], [95.050301, 32.0], [97.029297, 22.0], [107.013901, 224.0], [112.582397, 13.0], [117.9757, 12.0], [122.037598, 45.0], [123.008698, 110.0], [123.035896, 29.0], [123.045303, 999.0], [124.016602, 205.0], [125.015404, 25.0], [125.024498, 481.0], [129.169098, 13.0], [151.003998, 49.0], [151.177597, 13.0], [152.343506, 14.0], [153.043396, 23.0], [153.055893, 449.0], [153.065903, 12.0], [168.006805, 16.0], [169.014404, 407.0], [219.749298, 13.0], [253.037796, 16.0], [280.245392, 13.0], [313.05719, 391.0], [382.432007, 13.0], [432.610596, 18.0], [460.328186, 17.0], [467.119904, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sordariol (delta mass: 224.1098 Da; putative annotation: N/A; putative formula: C10H16N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8466:scan:235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333519", "EXTRACTSCAN": "11980", "SCANS": "11980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0950000000-828d4538e4cfefc9c44e"}, "peaks": [[131.051895, 104.0], [133.064194, 48.0], [143.048996, 204.0], [149.059097, 267.0], [151.074005, 52.0], [159.049805, 55.0], [161.060303, 453.0], [177.055695, 230.0], [179.070602, 250.0], [223.097794, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 68.2801 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:GS2-1-1-DI:scan:4871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333520", "EXTRACTSCAN": "11981", "SCANS": "11981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0020000090-0eb10554b910f3d2db02"}, "peaks": [[152.995605, 23.0], [185.027893, 15.0], [223.001694, 15.0], [241.012207, 96.0], [281.247803, 167.0], [282.252014, 11.0], [297.037506, 16.0], [417.239502, 87.0], [579.294495, 93.0], [597.303406, 13.0], [861.551208, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Ile (delta mass: 44.0266 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:1035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333521", "EXTRACTSCAN": "11982", "SCANS": "11982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0950000000-39dc33452f768bf45fe7"}, "peaks": [[89.020897, 94.0], [113.034103, 177.0], [130.088104, 999.0], [131.089706, 76.0], [137.028702, 19.0], [155.1203, 21.0], [165.046906, 85.0], [173.075897, 22.0], [181.098099, 45.0], [183.115997, 135.0], [183.151901, 34.0], [201.121994, 35.0], [227.097, 526.0], [227.145294, 25.0], [227.154297, 75.0], [245.118896, 299.0], [289.086487, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 216.9212 Da; putative annotation: N/A; putative formula: N3O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep3:scan:274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333522", "EXTRACTSCAN": "11983", "SCANS": "11983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-4910200000-56659d2953c7feda9bd1"}, "peaks": [[58.0289, 48.0], [59.012901, 388.0], [71.012901, 134.0], [72.992203, 35.0], [73.028603, 33.0], [75.007797, 27.0], [78.958397, 28.0], [80.964302, 46.0], [82.029099, 36.0], [83.012901, 97.0], [85.028603, 52.0], [86.023804, 27.0], [87.007896, 88.0], [89.023499, 232.0], [96.959396, 90.0], [97.028503, 21.0], [99.007896, 22.0], [99.987503, 34.0], [100.035797, 34.0], [100.039597, 999.0], [100.043404, 34.0], [100.093201, 23.0], [100.987297, 27.0], [101.019798, 33.0], [101.023697, 576.0], [112.039597, 377.0], [113.023598, 51.0], [119.034203, 413.0], [124.039597, 24.0], [125.023598, 22.0], [128.0345, 87.0], [136.039795, 67.0], [140.034607, 46.0], [142.050293, 105.0], [154.0504, 104.0], [160.061005, 94.0], [168.066193, 39.0], [184.061295, 28.0], [202.071793, 255.0], [216.087494, 29.0], [220.082703, 49.0], [224.637695, 24.0], [234.0979, 289.0], [303.363586, 28.0], [317.054901, 92.0], [377.15741, 21.0], [437.045502, 33.0], [437.082886, 191.0], [437.120605, 50.0], [437.178009, 626.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 26.0242 Da; putative annotation: N/A; putative formula: CH2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080952:Person09_plasma_elder_NEG:scan:291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333523", "EXTRACTSCAN": "11984", "SCANS": "11984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-3d519534d3261f3de05f"}, "peaks": [[64.485497, 25.0], [64.485901, 27.0], [101.005203, 27.0], [101.005997, 29.0], [101.006798, 23.0], [101.023598, 25.0], [101.024399, 41.0], [101.0252, 48.0], [101.025902, 39.0], [109.9104, 25.0], [109.911301, 49.0], [109.912201, 58.0], [109.913002, 48.0], [109.913902, 26.0], [116.038399, 33.0], [116.039299, 74.0], [116.040298, 104.0], [116.041199, 104.0], [116.042198, 73.0], [116.043098, 33.0], [117.033997, 59.0], [117.035004, 224.0], [117.036003, 439.0], [117.036903, 564.0], [117.037903, 507.0], [117.038803, 311.0], [117.039803, 114.0], [157.077194, 23.0], [174.041397, 39.0], [174.043198, 96.0], [174.044907, 148.0], [174.0466, 158.0], [174.048401, 117.0], [174.050095, 55.0], [175.036697, 108.0], [175.038498, 399.0], [175.040207, 774.0], [175.042007, 999.0], [175.043701, 907.0], [175.045502, 571.0], [175.047195, 226.0], [175.048996, 40.0], [197.326508, 38.0], [197.328598, 51.0], [197.330704, 48.0], [197.332794, 32.0], [219.064606, 44.0], [219.067093, 66.0], [219.069504, 67.0], [219.072006, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Nov_m13:scan:280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333524", "EXTRACTSCAN": "11985", "SCANS": "11985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0101-4910000000-c97073f76c5eb3fb8449"}, "peaks": [[59.008701, 91.0], [71.008598, 51.0], [71.151001, 28.0], [74.019798, 58.0], [75.004097, 30.0], [78.954803, 866.0], [79.953102, 339.0], [80.961304, 261.0], [85.026199, 186.0], [89.021797, 63.0], [92.0233, 48.0], [94.028397, 101.0], [96.0439, 72.0], [96.959198, 348.0], [96.968597, 484.0], [101.023399, 25.0], [106.980003, 144.0], [108.020599, 207.0], [109.028999, 94.0], [110.9842, 139.0], [111.007896, 27.0], [112.039597, 27.0], [116.071098, 63.0], [123.044197, 999.0], [124.0065, 323.0], [124.047699, 70.0], [126.002197, 94.0], [128.034393, 122.0], [129.018295, 176.0], [130.086395, 52.0], [135.030396, 660.0], [136.931396, 78.0], [141.012207, 61.0], [151.025406, 241.0], [152.010605, 501.0], [152.995407, 144.0], [164.070908, 101.0], [167.034195, 986.0], [167.069702, 27.0], [168.037598, 81.0], [169.049896, 69.0], [171.005402, 60.0], [180.921799, 57.0], [186.022293, 53.0], [188.985901, 105.0], [203.001602, 96.0], [204.033203, 128.0], [245.043198, 140.0], [246.991699, 410.0], [247.113098, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:102040 (delta mass: 77.9777 Da; putative annotation: N/A; putative formula: CH2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_A_Nov_m33:scan:699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333525", "EXTRACTSCAN": "11986", "SCANS": "11986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-ab067a4907d3d802f184"}, "peaks": [[78.954803, 55.0], [89.021599, 19.0], [96.968803, 76.0], [124.006599, 17.0], [131.036896, 136.0], [144.044495, 30.0], [146.081299, 20.0], [157.052597, 119.0], [158.059692, 24.0], [170.048004, 24.0], [172.076294, 83.0], [183.056, 34.0], [197.072006, 26.0], [198.079102, 28.0], [199.087296, 999.0], [200.090698, 131.0], [277.065704, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 206.0424 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run276:scan:1635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333526", "EXTRACTSCAN": "11987", "SCANS": "11987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2900100000-086f72abe1b50ed91b96"}, "peaks": [[81.034599, 17.0], [83.013802, 63.0], [83.050201, 185.0], [85.029404, 55.0], [87.008797, 23.0], [88.987999, 14.0], [93.034599, 39.0], [99.008797, 536.0], [99.012703, 19.0], [101.024399, 39.0], [109.029602, 57.0], [111.008797, 170.0], [111.045197, 270.0], [112.988098, 999.0], [112.994904, 27.0], [113.024498, 38.0], [115.0037, 86.0], [117.019501, 12.0], [121.029602, 97.0], [123.045197, 406.0], [123.053001, 11.0], [125.024498, 13.0], [127.004204, 12.0], [127.0401, 16.0], [129.019394, 171.0], [137.024506, 134.0], [142.998703, 156.0], [145.014297, 218.0], [145.029404, 34.0], [147.910202, 11.0], [147.919998, 17.0], [155.035004, 275.0], [159.029999, 11.0], [161.024796, 12.0], [161.045593, 177.0], [163.039993, 11.0], [173.009201, 447.0], [175.024796, 27.0], [202.078796, 220.0], [202.095901, 60.0], [202.100601, 30.0], [205.035507, 47.0], [273.0979, 16.0], [285.098114, 54.0], [317.087891, 77.0], [321.119812, 11.0], [421.150085, 18.0], [423.129791, 676.0], [591.229675, 15.0], [629.2052, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 490.3667 Da; putative annotation: N/A; putative formula: C31H54S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096887_n:scan:2495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333527", "EXTRACTSCAN": "11988", "SCANS": "11988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9602000000-7d9ab43f78c84f9d707b"}, "peaks": [[53.633301, 154.0], [57.388, 169.0], [59.012199, 851.0], [69.013603, 173.0], [71.012199, 644.0], [89.022797, 999.0], [100.4561, 213.0], [101.023102, 323.0], [113.022903, 577.0], [119.033798, 307.0], [123.7052, 234.0], [149.047195, 172.0], [179.055695, 385.0], [338.148712, 217.0], [346.556702, 209.0], [355.321106, 226.0], [379.987915, 236.0], [410.519897, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 226.1207 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097010_n:scan:1378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333528", "EXTRACTSCAN": "11989", "SCANS": "11989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mj-2980610000-d195d64528cc6e04577b"}, "peaks": [[59.012199, 167.0], [62.0173, 54.0], [62.803799, 59.0], [71.012398, 62.0], [75.007301, 94.0], [112.984299, 79.0], [113.023003, 95.0], [125.059196, 66.0], [125.095703, 110.0], [145.085297, 73.0], [145.286301, 62.0], [154.932297, 77.0], [169.086594, 111.0], [171.101898, 590.0], [172.104996, 100.0], [181.123093, 86.0], [225.073502, 66.0], [225.1129, 498.0], [228.278107, 70.0], [229.777405, 65.0], [271.096588, 87.0], [295.190002, 67.0], [299.165588, 541.0], [317.726593, 82.0], [450.541809, 80.0], [461.218597, 999.0], [525.137573, 89.0], [564.798523, 77.0], [582.409485, 78.0], [611.021606, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE (delta mass: 222.0736 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:3071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333529", "EXTRACTSCAN": "11990", "SCANS": "11990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-20fb273c7bbc274194e1"}, "peaks": [[59.013699, 53.0], [69.034698, 20.0], [71.013901, 91.0], [73.029503, 66.0], [78.959099, 16.0], [83.013901, 30.0], [85.029503, 66.0], [87.008797, 307.0], [97.029503, 33.0], [99.008797, 76.0], [101.024399, 65.0], [101.844803, 11.0], [113.024498, 12.0], [117.019402, 54.0], [125.024399, 48.0], [125.573303, 10.0], [141.019394, 24.0], [147.828796, 10.0], [159.029602, 27.0], [161.045593, 204.0], [179.056198, 999.0], [179.063095, 17.0], [319.239502, 10.0], [341.109314, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 248.1128 Da; putative annotation: N/A; putative formula: C9H20N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:15290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333530", "EXTRACTSCAN": "11991", "SCANS": "11991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900100000-764faed455ecc5765016"}, "peaks": [[134.036697, 235.0], [149.059906, 51.0], [193.051102, 999.0], [194.053406, 52.0], [207.065308, 32.0], [400.877502, 24.0], [423.2883, 20.0], [441.157013, 153.0], [441.271606, 28.0], [441.325012, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 162.0369 Da; putative annotation: N/A; putative formula: C7H6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333531", "EXTRACTSCAN": "11992", "SCANS": "11992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6903000000-1f27ede171a9572c34d7"}, "peaks": [[59.0168, 616.0], [71.017197, 277.0], [72.8526, 94.0], [73.0261, 94.0], [73.0327, 156.0], [83.011803, 67.0], [85.027199, 202.0], [89.025597, 722.0], [89.034203, 155.0], [90.033798, 69.0], [101.0252, 733.0], [113.028, 486.0], [119.031898, 120.0], [131.019699, 314.0], [131.0401, 565.0], [144.085098, 44.0], [149.027298, 112.0], [149.046799, 223.0], [161.047806, 371.0], [179.054001, 196.0], [180.066803, 98.0], [191.056107, 278.0], [311.080292, 999.0], [311.100494, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 240.0397 Da; putative annotation: N/A; putative formula: C18H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-2-E128_IR002__248:scan:3015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333532", "EXTRACTSCAN": "11993", "SCANS": "11993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9710100000-a702517dca66ece887d4"}, "peaks": [[59.012199, 999.0], [62.7817, 144.0], [71.012398, 276.0], [85.027901, 204.0], [88.441002, 184.0], [89.022903, 340.0], [89.612396, 165.0], [101.022499, 253.0], [110.5364, 163.0], [113.022697, 292.0], [118.1287, 164.0], [118.979797, 227.0], [148.989899, 321.0], [162.445404, 174.0], [179.055298, 219.0], [257.041107, 284.0], [272.346802, 183.0], [419.097595, 426.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 266.2097 Da; putative annotation: N/A; putative formula: C14H26N4O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333533", "EXTRACTSCAN": "11994", "SCANS": "11994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2b-6931000000-c3bca50bb7e9fbccc4df"}, "peaks": [[55.017502, 32.0], [57.0331, 32.0], [59.012501, 325.0], [71.012398, 582.0], [72.991402, 30.0], [73.028, 307.0], [83.012299, 105.0], [85.028, 259.0], [87.0075, 45.0], [88.039101, 38.0], [89.022903, 234.0], [91.798599, 26.0], [95.012199, 36.0], [97.028099, 26.0], [99.007401, 127.0], [101.023003, 857.0], [113.023003, 345.0], [113.034203, 24.0], [115.038498, 25.0], [115.919197, 34.0], [116.070396, 186.0], [119.033501, 29.0], [125.023399, 45.0], [129.102097, 78.0], [131.0336, 48.0], [134.035995, 95.0], [143.0336, 50.0], [149.059601, 31.0], [155.081299, 31.0], [159.028793, 59.0], [160.015396, 131.0], [161.022995, 22.0], [161.044296, 316.0], [169.133301, 139.0], [173.092102, 35.0], [175.039001, 244.0], [176.045898, 36.0], [186.123596, 126.0], [191.070206, 75.0], [193.049698, 148.0], [212.102905, 23.0], [230.113495, 32.0], [233.065903, 35.0], [235.060806, 87.0], [249.133804, 999.0], [250.137604, 38.0], [293.124115, 22.0], [339.241394, 31.0], [381.176208, 371.0], [383.229187, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 474.1611 Da; putative annotation: N/A; putative formula: C19H22N8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333534", "EXTRACTSCAN": "11995", "SCANS": "11995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-20805cc186f1338a98a3"}, "peaks": [[59.012501, 11.0], [61.986801, 14.0], [91.8004, 46.0], [109.028198, 69.0], [116.927299, 29.0], [121.028503, 13.0], [123.043701, 11.0], [129.770294, 10.0], [133.028305, 42.0], [134.035995, 22.0], [135.043793, 165.0], [137.0233, 40.0], [147.044601, 13.0], [150.031601, 15.0], [161.023499, 112.0], [178.026596, 20.0], [179.033905, 100.0], [182.658096, 11.0], [189.055099, 33.0], [193.049698, 999.0], [194.053497, 40.0], [265.049713, 12.0], [267.066498, 10.0], [279.088196, 10.0], [294.053497, 15.0], [309.037903, 13.0], [311.056885, 11.0], [351.084503, 22.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 136.0524 Da; putative annotation: N/A; putative formula: C8H8O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:2110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333535", "EXTRACTSCAN": "11996", "SCANS": "11996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gk9-1921000000-3bb608ff6761eef8d4ba"}, "peaks": [[59.013802, 20.0], [64.567802, 10.0], [65.003304, 24.0], [70.122299, 11.0], [70.2118, 10.0], [81.0345, 233.0], [83.013802, 74.0], [83.362602, 11.0], [86.073997, 10.0], [95.050301, 17.0], [107.013901, 38.0], [123.045197, 833.0], [124.880898, 11.0], [125.024498, 624.0], [125.029999, 15.0], [138.033005, 12.0], [147.898193, 13.0], [147.908203, 30.0], [147.917297, 31.0], [147.927094, 30.0], [147.936996, 17.0], [151.003693, 66.0], [164.011993, 10.0], [166.027893, 16.0], [167.035004, 999.0], [167.043594, 12.0], [167.047501, 16.0], [173.501495, 18.0], [181.051102, 25.0], [198.477798, 10.0], [201.185196, 13.0], [202.078796, 491.0], [202.095901, 130.0], [202.100693, 75.0], [202.113907, 17.0], [222.491501, 11.0], [259.134094, 42.0], [285.077087, 50.0], [303.070007, 21.0], [303.087585, 341.0], [303.123596, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D108_NEG:scan:4176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333536", "EXTRACTSCAN": "11997", "SCANS": "11997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir3-6902000000-ef929db4626557945483"}, "peaks": [[50.230801, 134.0], [51.762901, 133.0], [56.395302, 147.0], [58.3433, 118.0], [59.026199, 132.0], [59.512001, 117.0], [71.0131, 538.0], [71.919601, 126.0], [73.028702, 524.0], [76.311996, 132.0], [87.008003, 145.0], [89.023903, 638.0], [97.028603, 412.0], [101.023697, 883.0], [103.076401, 140.0], [105.227097, 132.0], [113.023399, 429.0], [115.039398, 160.0], [119.034103, 270.0], [143.033707, 199.0], [149.5513, 153.0], [152.435196, 124.0], [161.044601, 999.0], [164.8853, 143.0], [173.470505, 258.0], [179.055099, 657.0], [266.874695, 131.0], [341.107208, 899.0], [354.745514, 131.0], [366.236786, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 119.91 Da; putative annotation: N/A; putative formula: CH-1OP3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.934000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RZM_BESC-360-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run591:scan:2781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333537", "EXTRACTSCAN": "11998", "SCANS": "11998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9500000000-86836bec3349edaef1f2"}, "peaks": [[55.018101, 145.0], [58.005299, 131.0], [59.013199, 860.0], [65.285202, 115.0], [71.013397, 999.0], [72.992599, 260.0], [78.958603, 501.0], [88.604401, 139.0], [89.024101, 449.0], [92.927498, 146.0], [96.960197, 173.0], [101.0242, 816.0], [119.034798, 605.0], [146.963501, 146.0], [150.735306, 135.0], [154.947098, 305.0], [161.521896, 138.0], [165.429596, 129.0], [172.957397, 133.0], [193.155304, 126.0], [207.401306, 140.0], [209.098099, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 456.3443 Da; putative annotation: N/A; putative formula: C30H50O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:6293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333538", "EXTRACTSCAN": "11999", "SCANS": "11999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9500304000-87078ae56e4eb961d170"}, "peaks": [[52.595299, 43.0], [55.017601, 78.0], [57.033199, 65.0], [59.012501, 516.0], [71.012497, 496.0], [73.028198, 122.0], [73.597702, 42.0], [78.957703, 162.0], [83.012604, 62.0], [85.028099, 238.0], [89.023003, 115.0], [99.007896, 53.0], [101.023102, 410.0], [113.022903, 134.0], [117.033096, 160.0], [118.0364, 62.0], [119.033302, 71.0], [137.566498, 48.0], [145.028107, 173.0], [161.044495, 159.0], [174.189499, 41.0], [179.055405, 52.0], [207.028595, 52.0], [344.891205, 46.0], [365.756012, 40.0], [385.201294, 88.0], [473.348694, 817.0], [579.885803, 44.0], [592.028015, 54.0], [635.403381, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 408.0841 Da; putative annotation: N/A; putative formula: C18H24N2OP4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333539", "EXTRACTSCAN": "12000", "SCANS": "12000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1920000000-5d1e9c6b9d3cc2498587"}, "peaks": [[57.033901, 34.0], [63.023399, 109.0], [65.002701, 54.0], [83.013496, 107.0], [107.013901, 224.0], [125.024399, 137.0], [137.024307, 57.0], [151.003693, 607.0], [153.019699, 15.0], [164.0112, 11.0], [165.019196, 13.0], [169.014206, 77.0], [173.060806, 35.0], [177.018997, 14.0], [178.998596, 999.0], [181.014694, 18.0], [183.045303, 11.0], [185.061203, 16.0], [189.055496, 29.0], [197.024506, 22.0], [201.055801, 121.0], [211.040405, 18.0], [213.055496, 94.0], [214.027603, 13.0], [215.0354, 44.0], [217.050507, 14.0], [225.055801, 13.0], [228.042892, 12.0], [229.050293, 85.0], [231.065201, 25.0], [239.033997, 13.0], [241.050797, 126.0], [247.134399, 13.0], [257.045105, 36.0], [259.060394, 20.0], [267.031006, 29.0], [285.0401, 17.0], [295.023712, 42.0], [397.093903, 48.0], [451.067505, 51.0], [559.087219, 30.0], [577.098877, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 458.2004 Da; putative annotation: N/A; putative formula: C21H35N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333540", "EXTRACTSCAN": "12001", "SCANS": "12001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-6910000000-a6f1c6d143753dda45dd"}, "peaks": [[51.3862, 39.0], [53.432899, 42.0], [59.012199, 145.0], [71.012299, 447.0], [73.028, 752.0], [81.033096, 55.0], [83.012299, 296.0], [85.028, 132.0], [88.296303, 51.0], [89.022598, 79.0], [93.722801, 47.0], [95.0121, 92.0], [96.958801, 60.0], [97.028099, 373.0], [97.793098, 56.0], [101.023003, 999.0], [104.175598, 53.0], [113.023003, 850.0], [115.038399, 94.0], [116.280197, 53.0], [117.054199, 122.0], [125.022797, 71.0], [143.033401, 257.0], [148.860901, 50.0], [159.065094, 256.0], [160.775406, 56.0], [161.044205, 894.0], [188.619705, 49.0], [219.086197, 112.0], [279.106415, 291.0], [279.596893, 52.0], [337.153992, 70.0], [499.201813, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 490.1697 Da; putative annotation: N/A; putative formula: C32H27O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097157_n:scan:764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333541", "EXTRACTSCAN": "12002", "SCANS": "12002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rb-9600000000-5e34e5b7319a658428bd"}, "peaks": [[52.5732, 220.0], [53.2826, 191.0], [59.012299, 571.0], [69.550301, 239.0], [69.614601, 220.0], [69.902496, 202.0], [71.012398, 527.0], [72.180199, 232.0], [89.023003, 999.0], [91.0317, 230.0], [97.028099, 240.0], [99.007301, 731.0], [101.022697, 418.0], [113.023102, 334.0], [113.598396, 232.0], [125.023003, 660.0], [129.5242, 236.0], [133.606293, 262.0], [137.412796, 234.0], [149.0448, 278.0], [156.796402, 252.0], [161.080399, 328.0], [184.234406, 255.0], [497.603394, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 28.0313 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "136.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2L_IE1_FPool_Neg:scan:2011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333542", "EXTRACTSCAN": "12003", "SCANS": "12003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-4900000000-c547584f8314ff3f83e7"}, "peaks": [[56.971199, 48.0], [58.023701, 50.0], [63.027401, 61.0], [66.034798, 733.0], [78.396301, 49.0], [90.922302, 55.0], [92.0588, 56.0], [94.066002, 158.0], [108.045403, 735.0], [121.053001, 92.0], [134.061295, 69.0], [136.039902, 293.0], [136.049301, 74.0], [136.076508, 999.0], [136.0858, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 292.1193 Da; putative annotation: N/A; putative formula: C12H25N2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B4:scan:208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333543", "EXTRACTSCAN": "12004", "SCANS": "12004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-5901100000-9334e6bd670d983438ba"}, "peaks": [[59.014, 328.0], [68.346901, 67.0], [71.014198, 277.0], [72.488297, 57.0], [72.993599, 206.0], [73.029701, 332.0], [78.919403, 121.0], [83.050697, 85.0], [85.0298, 523.0], [87.009102, 243.0], [91.109299, 59.0], [101.024902, 282.0], [103.040298, 78.0], [109.0298, 117.0], [113.024902, 999.0], [115.004204, 101.0], [126.530602, 63.0], [127.040703, 333.0], [131.035797, 609.0], [145.050995, 189.0], [157.014999, 203.0], [175.025604, 542.0], [206.752106, 69.0], [268.626495, 72.0], [289.774689, 75.0], [321.085602, 92.0], [339.09201, 295.0], [379.300995, 66.0], [485.153503, 623.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 356.1831 Da; putative annotation: (3-(Hexopyranosyloxy)-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333544", "EXTRACTSCAN": "12005", "SCANS": "12005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0109102000-4b0dacb0835810a2c005"}, "peaks": [[89.024498, 37.0], [101.0233, 12.0], [101.032898, 16.0], [113.026398, 32.0], [119.035301, 56.0], [119.056396, 43.0], [143.035294, 19.0], [161.045593, 65.0], [179.057098, 108.0], [179.078903, 11.0], [205.054596, 11.0], [225.155106, 12.0], [260.094299, 29.0], [316.169586, 35.0], [341.108887, 678.0], [341.250397, 22.0], [373.186798, 999.0], [374.197113, 70.0], [415.199585, 226.0], [436.221588, 78.0], [437.233307, 25.0], [697.2453, 47.0], [697.272827, 68.0], [697.302429, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 404.2072 Da; putative annotation: Oct-1-en-3-yl 6-O-pentopyranosylhexopyranoside; putative formula: C19H32O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333545", "EXTRACTSCAN": "12006", "SCANS": "12006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9500000000-ec13364fbcc8150118bd"}, "peaks": [[52.447498, 108.0], [55.176701, 86.0], [57.034401, 151.0], [58.108601, 86.0], [59.013599, 641.0], [60.3694, 81.0], [71.013901, 942.0], [72.045601, 194.0], [72.993103, 423.0], [75.009003, 124.0], [85.0298, 999.0], [91.990196, 138.0], [92.375603, 90.0], [95.014702, 153.0], [95.635498, 95.0], [98.036598, 110.0], [99.009499, 200.0], [107.341103, 93.0], [109.935097, 98.0], [113.025803, 772.0], [117.019302, 104.0], [124.618103, 88.0], [127.0522, 393.0], [159.118393, 112.0], [175.025803, 242.0], [193.035995, 621.0], [197.068207, 350.0], [205.123703, 174.0], [345.960785, 118.0], [422.461609, 109.0], [422.527802, 96.0], [452.345306, 92.0], [496.771088, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 217.0815 Da; putative annotation: N/A; putative formula: C6H11N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333546", "EXTRACTSCAN": "12007", "SCANS": "12007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2904000000-2418a1c0c640bad33e54"}, "peaks": [[57.585899, 22.0], [59.0135, 89.0], [71.013603, 131.0], [71.939102, 24.0], [72.016998, 34.0], [75.008499, 144.0], [76.019402, 29.0], [80.517303, 26.0], [85.029404, 141.0], [86.032799, 63.0], [87.008698, 85.0], [89.024399, 38.0], [95.013603, 47.0], [99.008698, 106.0], [100.011902, 29.0], [103.003899, 30.0], [106.618797, 28.0], [113.024498, 452.0], [114.027702, 182.0], [117.018898, 41.0], [129.019501, 106.0], [149.060593, 82.0], [150.063904, 67.0], [151.064499, 26.0], [154.379898, 28.0], [170.069199, 64.0], [171.080704, 28.0], [172.0849, 64.0], [175.024902, 95.0], [176.027893, 37.0], [177.024506, 35.0], [177.028397, 19.0], [177.040207, 999.0], [178.043701, 516.0], [185.060196, 34.0], [186.0634, 37.0], [195.051193, 107.0], [198.992798, 30.0], [217.050995, 54.0], [218.053894, 105.0], [218.084702, 38.0], [234.729004, 29.0], [314.10791, 46.0], [314.139893, 883.0], [326.096802, 132.0], [350.205292, 37.0], [361.404907, 30.0], [394.095001, 167.0], [394.123108, 249.0], [394.196106, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 212.1777 Da; putative annotation: N/A; putative formula: C13H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333547", "EXTRACTSCAN": "12008", "SCANS": "12008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9652000000-ee9160c76223a4a661b8"}, "peaks": [[58.004501, 40.0], [59.012501, 589.0], [69.249702, 22.0], [71.012497, 224.0], [72.991898, 58.0], [73.028198, 140.0], [85.028198, 147.0], [89.017799, 22.0], [89.023003, 273.0], [101.023102, 299.0], [103.038696, 291.0], [111.165001, 12.0], [119.033798, 127.0], [123.409897, 12.0], [127.039101, 60.0], [132.723495, 13.0], [136.592102, 12.0], [145.049301, 45.0], [154.496094, 12.0], [163.059998, 214.0], [181.338806, 11.0], [194.404404, 11.0], [211.169693, 999.0], [375.239014, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380641-01!5-[[4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentanoic acid (delta mass: 575.3158 Da; putative annotation: N/A; putative formula: C38H37N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1149.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A3_GA3_01_3294:scan:212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333548", "EXTRACTSCAN": "12009", "SCANS": "12009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1750190000-68ff4b4f4d7566732d4a"}, "peaks": [[98.024696, 286.0], [112.042603, 27.0], [114.057701, 30.0], [114.387901, 13.0], [119.008598, 13.0], [132.064407, 54.0], [143.064102, 24.0], [152.107498, 11.0], [153.106094, 66.0], [154.105698, 11.0], [155.117706, 73.0], [163.0896, 62.0], [168.979706, 11.0], [169.139801, 14.0], [179.077606, 21.0], [179.121902, 15.0], [180.116196, 15.0], [181.098495, 377.0], [193.138794, 21.0], [199.108597, 179.0], [200.122696, 17.0], [212.465897, 12.0], [214.119202, 13.0], [216.809097, 18.0], [217.119202, 328.0], [218.120193, 11.0], [237.135101, 18.0], [241.122299, 111.0], [255.137405, 11.0], [259.131012, 150.0], [263.10791, 10.0], [274.143188, 14.0], [275.089294, 12.0], [314.187408, 28.0], [315.205597, 20.0], [332.188599, 43.0], [333.19281, 15.0], [415.22171, 15.0], [441.231689, 60.0], [459.250488, 119.0], [461.257996, 14.0], [514.296814, 17.0], [574.309082, 999.0], [575.317017, 254.0], [576.286621, 14.0], [587.117981, 13.0], [825.691406, 10.0], [825.835693, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 214.1339 Da; putative annotation: N/A; putative formula: C9H19N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_10_HILICneg:scan:12149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333549", "EXTRACTSCAN": "12010", "SCANS": "12010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kai-9810600000-99efaf85c24995a03062"}, "peaks": [[43.447899, 101.0], [59.014, 766.0], [64.243103, 115.0], [89.024597, 185.0], [95.415901, 144.0], [100.040703, 578.0], [101.024597, 253.0], [119.0354, 217.0], [147.996796, 103.0], [168.028702, 132.0], [213.126297, 260.0], [309.9776, 131.0], [434.218811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 276.1206 Da; putative annotation: N/A; putative formula: C12H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:7516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333550", "EXTRACTSCAN": "12011", "SCANS": "12011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11p0-3910000000-471e6a5c87deaa6dbe8e"}, "peaks": [[59.0131, 883.0], [63.186298, 70.0], [71.013397, 217.0], [73.028999, 314.0], [81.969902, 80.0], [83.668404, 71.0], [85.029198, 98.0], [89.024101, 841.0], [96.310898, 72.0], [97.029503, 76.0], [98.209702, 69.0], [101.0242, 877.0], [103.040001, 478.0], [113.024597, 218.0], [115.236702, 84.0], [117.562302, 89.0], [119.035202, 147.0], [123.008797, 107.0], [125.024696, 351.0], [126.3769, 82.0], [131.035202, 117.0], [143.035004, 244.0], [145.050705, 155.0], [146.082108, 405.0], [149.024704, 136.0], [150.032394, 171.0], [161.045395, 166.0], [163.061096, 999.0], [163.066299, 81.0], [164.012207, 92.0], [165.055603, 452.0], [169.014008, 743.0], [179.056107, 152.0], [182.775208, 79.0], [183.029999, 88.0], [184.304092, 89.0], [195.066605, 270.0], [205.071396, 402.0], [217.014603, 113.0], [217.119705, 141.0], [219.030594, 119.0], [247.118393, 101.0], [275.019592, 158.0], [275.10791, 100.0], [288.405487, 82.0], [289.071899, 269.0], [329.634613, 92.0], [390.378387, 88.0], [393.176788, 110.0], [393.20639, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 700.2003 Da; putative annotation: N/A; putative formula: C34H36O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1123.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_49RM_BESC-448-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run756:scan:2424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333551", "EXTRACTSCAN": "12012", "SCANS": "12012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0910483000-6a42790837e7d5bdc918"}, "peaks": [[109.029503, 79.0], [111.045197, 200.0], [113.024498, 18.0], [121.029503, 37.0], [123.045197, 289.0], [127.0401, 11.0], [137.024506, 153.0], [155.035004, 243.0], [161.045593, 59.0], [173.045593, 15.0], [202.078796, 34.0], [213.055893, 12.0], [285.098114, 67.0], [299.077393, 48.0], [317.087799, 38.0], [405.119202, 119.0], [423.129913, 322.0], [449.109314, 58.0], [455.119812, 21.0], [543.150879, 68.0], [561.121887, 10.0], [561.161011, 999.0], [587.140686, 37.0], [655.203186, 104.0], [699.192627, 352.0], [1123.327148, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 238.1213 Da; putative annotation: N/A; putative formula: C6H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_E6:scan:490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333552", "EXTRACTSCAN": "12013", "SCANS": "12013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lz0-9660000000-e4d1909dd21347a560b1"}, "peaks": [[53.999199, 207.0], [57.636002, 201.0], [59.012901, 419.0], [62.851299, 223.0], [62.854301, 257.0], [71.013298, 326.0], [82.289703, 267.0], [85.0289, 236.0], [89.0243, 249.0], [101.024101, 443.0], [113.025299, 252.0], [131.035507, 493.0], [156.259201, 261.0], [161.045502, 335.0], [200.055298, 318.0], [211.701599, 319.0], [235.119995, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 269.0905 Da; putative annotation: N/A; putative formula: C13H19NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333553", "EXTRACTSCAN": "12014", "SCANS": "12014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-4900000000-5f44e0546774385c7cb9"}, "peaks": [[59.012798, 279.0], [71.012802, 306.0], [73.028297, 78.0], [74.342201, 60.0], [82.664101, 64.0], [85.028702, 67.0], [87.008003, 101.0], [89.023399, 659.0], [101.0233, 260.0], [104.034302, 141.0], [113.023598, 164.0], [119.033897, 86.0], [128.034302, 404.0], [130.086502, 999.0], [131.034302, 208.0], [149.044205, 427.0], [163.028503, 83.0], [191.056198, 85.0], [197.045303, 85.0], [224.610199, 97.0], [330.186493, 88.0], [418.171112, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 202.0485 Da; putative annotation: N/A; putative formula: C9H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333554", "EXTRACTSCAN": "12015", "SCANS": "12015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9712000000-d8fff73e47fee54a40d0"}, "peaks": [[51.038799, 110.0], [58.634899, 121.0], [59.012699, 999.0], [61.987301, 286.0], [69.033501, 305.0], [71.013, 704.0], [73.028503, 382.0], [74.0233, 127.0], [75.0075, 249.0], [79.244499, 122.0], [85.028397, 262.0], [87.007698, 409.0], [89.023399, 593.0], [89.403397, 180.0], [97.028397, 572.0], [101.0233, 630.0], [111.008301, 187.0], [113.023201, 490.0], [113.071999, 130.0], [114.055, 922.0], [119.033897, 165.0], [127.050301, 227.0], [127.525803, 135.0], [128.033997, 332.0], [141.019104, 198.0], [154.013901, 405.0], [161.044403, 388.0], [164.070404, 146.0], [169.096603, 136.0], [173.153107, 139.0], [211.108398, 201.0], [215.405106, 133.0], [226.117706, 141.0], [249.098099, 179.0], [325.798096, 122.0], [337.224396, 417.0], [381.135315, 556.0], [381.176605, 180.0], [381.217712, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 586.2127 Da; putative annotation: N/A; putative formula: C35H39O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333555", "EXTRACTSCAN": "12016", "SCANS": "12016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9832101000-405b1326507abe5e8dc3"}, "peaks": [[52.136101, 105.0], [53.126999, 106.0], [59.0126, 614.0], [68.146698, 97.0], [71.012703, 613.0], [85.028397, 202.0], [87.007401, 127.0], [89.023201, 722.0], [101.0233, 272.0], [113.0233, 999.0], [119.033798, 146.0], [128.034698, 313.0], [131.033997, 434.0], [149.044998, 145.0], [207.087402, 549.0], [254.134995, 120.0], [263.076508, 196.0], [309.119202, 274.0], [339.130005, 456.0], [453.161011, 248.0], [471.173004, 316.0], [603.210388, 246.0], [641.792908, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Dehydrocurvularin (delta mass: 920.9981 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1210.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_GA6_01_8203:scan:420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333556", "EXTRACTSCAN": "12017", "SCANS": "12017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-2551d4a71a57cdce6bdf"}, "peaks": [[175.037201, 41.0], [190.062302, 15.0], [201.1315, 39.0], [245.118805, 42.0], [247.094406, 11.0], [289.108002, 999.0], [290.111115, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 1142.575 Da; putative annotation: N/A; putative formula: C84H74N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1335.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_RC10_01_8484:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333557", "EXTRACTSCAN": "12018", "SCANS": "12018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0902000000-006835406a00c8e8122d"}, "peaks": [[72.994202, 70.0], [85.030296, 48.0], [89.025703, 43.0], [95.013199, 31.0], [101.0242, 91.0], [103.004303, 117.0], [113.025398, 392.0], [115.0075, 11.0], [129.018997, 44.0], [131.035095, 114.0], [133.015305, 107.0], [157.015198, 75.0], [163.025894, 49.0], [175.026993, 52.0], [193.035599, 999.0], [194.037003, 51.0], [435.145599, 13.0], [439.327515, 14.0], [501.319885, 20.0], [1333.562866, 15.0], [1335.58606, 554.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 1115.524 Da; putative annotation: N/A; putative formula: C64H77NO16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1308.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8321:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333558", "EXTRACTSCAN": "12019", "SCANS": "12019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0905000000-7442c7d063cda397c06d"}, "peaks": [[71.015297, 11.0], [72.993698, 43.0], [85.029602, 57.0], [89.024696, 58.0], [95.014702, 17.0], [99.008301, 12.0], [101.0242, 108.0], [103.003403, 115.0], [113.023598, 421.0], [114.027496, 24.0], [129.017395, 26.0], [131.034103, 123.0], [132.037994, 18.0], [133.013107, 132.0], [157.013504, 68.0], [163.025101, 34.0], [175.024307, 59.0], [193.034607, 999.0], [194.037903, 89.0], [195.036896, 21.0], [439.320709, 17.0], [501.323608, 22.0], [1130.552856, 15.0], [1305.578979, 395.0], [1306.583374, 633.0], [1307.584717, 290.0], [1308.589111, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methylphosphinicopropionic acid (delta mass: 1.9857 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_E7_601:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333559", "EXTRACTSCAN": "12020", "SCANS": "12020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-865a64a5734c6e2399f9"}, "peaks": [[60.974499, 24.0], [60.986599, 26.0], [76.969597, 25.0], [78.965202, 35.0], [80.980904, 11.0], [94.924698, 16.0], [94.980202, 19.0], [96.976097, 102.0], [108.021698, 51.0], [109.029602, 106.0], [132.996201, 999.0], [134.992401, 45.0], [152.872101, 11.0], [153.002502, 137.0], [153.019196, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 340.1308 Da; putative annotation: N/A; putative formula: C20H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:9541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333560", "EXTRACTSCAN": "12021", "SCANS": "12021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9731000000-3fcbeb533d961e7c3589"}, "peaks": [[50.013699, 87.0], [57.510399, 95.0], [59.013199, 618.0], [70.568604, 86.0], [70.693497, 86.0], [71.013298, 560.0], [76.004799, 97.0], [79.036201, 92.0], [82.852798, 105.0], [83.049797, 238.0], [87.710999, 81.0], [89.024002, 999.0], [91.913902, 111.0], [95.233803, 97.0], [101.0243, 247.0], [112.7136, 92.0], [112.985497, 228.0], [113.024399, 462.0], [114.610802, 100.0], [119.035004, 329.0], [121.029503, 278.0], [122.386497, 99.0], [123.282402, 110.0], [132.792694, 95.0], [164.938995, 105.0], [169.013901, 190.0], [179.056396, 312.0], [193.052307, 106.0], [205.087006, 433.0], [212.269897, 100.0], [218.458405, 95.0], [233.802307, 104.0], [241.710007, 96.0], [252.375397, 109.0], [286.023804, 95.0], [297.000702, 103.0], [297.087402, 101.0], [327.12439, 443.0], [403.750885, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 63.942 Da; putative annotation: N/A; putative formula: S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333561", "EXTRACTSCAN": "12022", "SCANS": "12022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0910000000-27e05c5455e2e328abbb"}, "peaks": [[79.957497, 11.0], [81.953598, 19.0], [82.961197, 15.0], [93.035103, 30.0], [96.960503, 11.0], [97.948601, 25.0], [98.956299, 10.0], [107.050903, 577.0], [108.054001, 14.0], [109.030296, 24.0], [109.054703, 16.0], [109.0578, 11.0], [123.0457, 19.0], [135.009201, 10.0], [142.051804, 70.0], [143.055099, 141.0], [151.041, 999.0], [152.044006, 13.0], [153.020294, 44.0], [153.045502, 126.0], [172.992599, 30.0], [189.003998, 21.0], [214.966995, 31.0], [215.077194, 51.0], [232.9776, 10.0], [232.993103, 322.0], [233.156906, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 308.1255 Da; putative annotation: N/A; putative formula: C16H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run613:scan:1578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333562", "EXTRACTSCAN": "12023", "SCANS": "12023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-9710000000-5e94804c5d453810b56b"}, "peaks": [[59.013199, 999.0], [69.033897, 41.0], [69.093697, 36.0], [71.013298, 497.0], [72.9925, 97.0], [73.028999, 155.0], [85.029198, 146.0], [87.0084, 149.0], [89.024101, 217.0], [96.960197, 164.0], [101.024399, 467.0], [103.0401, 184.0], [113.0242, 43.0], [119.035004, 71.0], [119.1064, 49.0], [131.034698, 92.0], [134.037201, 129.0], [143.034805, 91.0], [152.952805, 42.0], [163.061203, 840.0], [164.464798, 41.0], [205.071701, 166.0], [265.093994, 108.0], [267.087097, 112.0], [429.175201, 157.0], [489.140991, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 617.5707 Da; putative annotation: N/A; putative formula: C36H71N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.627000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333563", "EXTRACTSCAN": "12024", "SCANS": "12024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lb-4529002600-210b25f6cf91d7cbad71"}, "peaks": [[59.012699, 226.0], [71.012703, 149.0], [87.007797, 19.0], [89.023499, 366.0], [101.023598, 192.0], [113.023697, 107.0], [119.034401, 187.0], [131.034393, 34.0], [140.011505, 16.0], [143.034698, 57.0], [149.045502, 19.0], [161.045303, 57.0], [179.056, 164.0], [255.232498, 22.0], [281.248199, 68.0], [283.263702, 125.0], [284.267212, 134.0], [285.270386, 47.0], [303.232788, 20.0], [304.236115, 23.0], [307.263885, 40.0], [309.279785, 49.0], [311.29541, 11.0], [312.2995, 11.0], [331.263702, 298.0], [332.267303, 456.0], [333.270294, 213.0], [335.295197, 209.0], [355.321106, 28.0], [380.35321, 14.0], [462.298798, 11.0], [478.296112, 14.0], [480.310486, 14.0], [481.313293, 40.0], [482.315002, 30.0], [616.568115, 361.0], [634.580627, 43.0], [746.569824, 38.0], [796.614685, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-O-methylhirsutanonol (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:10125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333564", "EXTRACTSCAN": "12025", "SCANS": "12025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-4954300000-00a2e572108d0507af3c"}, "peaks": [[51.104599, 75.0], [58.117298, 75.0], [61.893101, 85.0], [62.872898, 76.0], [78.958298, 117.0], [83.049698, 709.0], [95.441902, 90.0], [100.922897, 81.0], [106.252296, 84.0], [106.371696, 105.0], [109.029404, 640.0], [119.706703, 88.0], [121.029297, 999.0], [122.032501, 126.0], [129.791794, 81.0], [131.592499, 85.0], [147.045197, 151.0], [170.606293, 83.0], [205.0867, 816.0], [206.0905, 136.0], [212.5728, 104.0], [233.056396, 109.0], [246.252808, 94.0], [266.993713, 125.0], [280.004211, 113.0], [300.999207, 189.0], [302.000702, 103.0], [327.124298, 153.0], [338.181, 102.0], [359.149597, 258.0], [360.15509, 111.0], [361.093414, 120.0], [371.113312, 277.0], [403.031097, 203.0], [403.138885, 841.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 129.958 Da; putative annotation: N/A; putative formula: CH-2N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_D12_n:scan:29", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333565", "EXTRACTSCAN": "12026", "SCANS": "12026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi0-1950000000-0618c5418fa6c68d50e7"}, "peaks": [[50.017601, 39.0], [52.122898, 39.0], [52.1759, 44.0], [53.992001, 43.0], [74.507599, 47.0], [75.149696, 44.0], [77.221603, 44.0], [78.957603, 180.0], [81.033401, 68.0], [83.466202, 45.0], [85.6651, 47.0], [91.836098, 52.0], [98.026604, 66.0], [101.388702, 49.0], [109.028198, 427.0], [111.0075, 130.0], [118.965103, 292.0], [120.937798, 137.0], [125.023102, 111.0], [126.024498, 45.0], [127.038803, 999.0], [138.393204, 51.0], [146.960098, 169.0], [160.148605, 47.0], [164.926804, 85.0], [165.039505, 62.0], [168.980499, 53.0], [171.029007, 996.0], [172.031693, 75.0], [182.996399, 97.0], [183.694504, 58.0], [186.991699, 84.0], [192.981003, 138.0], [196.976105, 202.0], [204.898605, 54.0], [208.976105, 104.0], [210.992096, 189.0], [218.733307, 56.0], [224.971893, 73.0], [226.987106, 624.0], [236.971603, 547.0], [248.935898, 57.0], [254.982407, 848.0], [261.507507, 64.0], [269.035614, 64.0], [290.543091, 55.0], [300.987915, 271.0], [301.121307, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 183.9009 Da; putative annotation: N/A; putative formula: C6HO-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.926000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:5749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333566", "EXTRACTSCAN": "12027", "SCANS": "12027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-6925000000-c91126dd16657ff165b1"}, "peaks": [[59.012402, 251.0], [59.528702, 44.0], [63.315399, 56.0], [64.950897, 109.0], [66.932297, 50.0], [71.012199, 69.0], [72.9916, 107.0], [78.957397, 185.0], [85.028, 209.0], [90.008301, 68.0], [95.012299, 82.0], [96.967796, 95.0], [99.007103, 80.0], [107.315201, 60.0], [110.939201, 246.0], [113.022499, 871.0], [120.613098, 69.0], [130.0849, 76.0], [148.791397, 74.0], [154.994202, 131.0], [175.0233, 235.0], [194.9366, 165.0], [217.001602, 126.0], [276.93811, 106.0], [286.970795, 384.0], [322.947601, 999.0], [358.055908, 57.0], [358.198303, 68.0], [359.052795, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Bilirubin from METLIN (delta mass: 176.0323 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_pool_2:scan:3458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333567", "EXTRACTSCAN": "12028", "SCANS": "12028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190010000-2ff786496049506c2179"}, "peaks": [[59.012798, 14.0], [71.012802, 19.0], [85.028397, 36.0], [95.012703, 11.0], [99.007698, 12.0], [103.002502, 12.0], [113.0233, 91.0], [122.060097, 31.0], [160.063004, 12.0], [175.023697, 31.0], [193.034698, 22.0], [213.102493, 58.0], [239.119003, 14.0], [241.134003, 92.0], [253.134094, 107.0], [267.113708, 17.0], [285.045593, 11.0], [285.12381, 999.0], [286.127197, 70.0], [583.255615, 201.0], [584.258911, 32.0], [759.285706, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 112.0137 Da; putative annotation: N/A; putative formula: CN6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E6_509:scan:172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333568", "EXTRACTSCAN": "12029", "SCANS": "12029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-2900000000-31c87c38e86566c5c52f"}, "peaks": [[57.4524, 14.0], [59.013, 223.0], [71.013, 79.0], [89.023903, 73.0], [93.9142, 16.0], [102.997498, 25.0], [103.003403, 999.0], [110.975899, 90.0], [171.028397, 28.0], [193.035294, 627.0], [208.979599, 16.0], [215.017807, 155.0], [305.050995, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 116.0463 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096951_n:scan:781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333569", "EXTRACTSCAN": "12030", "SCANS": "12030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3901200000-1f77fe2fe33e24713166"}, "peaks": [[50.8736, 41.0], [54.432701, 44.0], [71.012398, 115.0], [72.413902, 42.0], [73.432198, 53.0], [78.137604, 52.0], [78.575401, 50.0], [85.028297, 63.0], [89.022903, 371.0], [108.020401, 147.0], [109.028198, 355.0], [113.022797, 56.0], [115.510498, 63.0], [128.528702, 54.0], [131.070297, 78.0], [133.049103, 68.0], [152.0103, 999.0], [153.018204, 638.0], [297.063202, 163.0], [297.769989, 64.0], [315.072388, 375.0], [387.094086, 87.0], [431.120605, 809.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 224.1415 Da; putative annotation: N/A; putative formula: C13H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097026_n:scan:1156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333570", "EXTRACTSCAN": "12031", "SCANS": "12031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920100000-821943570711a89c6a2a"}, "peaks": [[53.2439, 18.0], [53.937401, 16.0], [59.012299, 29.0], [59.405701, 15.0], [68.996597, 60.0], [71.012604, 20.0], [76.112198, 17.0], [78.957603, 31.0], [123.043404, 21.0], [125.022903, 29.0], [137.0233, 56.0], [138.030899, 116.0], [139.002304, 24.0], [139.0392, 55.0], [141.054001, 19.0], [143.495895, 20.0], [153.018295, 75.0], [153.054398, 181.0], [165.054901, 30.0], [166.997604, 30.0], [167.033707, 26.0], [180.042099, 32.0], [181.049896, 55.0], [182.021301, 372.0], [183.270096, 23.0], [193.013901, 43.0], [195.065598, 93.0], [196.037994, 30.0], [197.0448, 999.0], [202.583893, 20.0], [207.066193, 31.0], [208.037003, 231.0], [209.044205, 22.0], [211.061798, 23.0], [213.992996, 22.0], [223.061005, 325.0], [289.073395, 54.0], [353.670502, 28.0], [361.129303, 23.0], [391.139801, 44.0], [406.164215, 97.0], [406.211487, 23.0], [407.866089, 32.0], [421.191101, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 84.9773 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:6320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333571", "EXTRACTSCAN": "12032", "SCANS": "12032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-2890000000-e71608780ee430b56976"}, "peaks": [[61.988201, 222.0], [70.029503, 12.0], [71.013802, 13.0], [82.029503, 19.0], [84.045303, 19.0], [101.024101, 32.0], [126.055496, 15.0], [128.035004, 999.0], [168.066696, 12.0], [170.044998, 55.0], [200.0345, 16.0], [200.056107, 601.0], [200.077698, 15.0], [212.055801, 18.0], [214.120407, 19.0], [214.146301, 26.0], [230.066605, 50.0], [254.066498, 22.0], [272.077393, 38.0], [285.033813, 73.0], [290.087494, 225.0], [290.122986, 12.0], [375.065613, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Procyanidin B2 (delta mass: 402.1162 Da; putative annotation: N/A; putative formula: C17H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:4830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333572", "EXTRACTSCAN": "12033", "SCANS": "12033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0001390000-4dbbdd1d9c5aa1232f8b"}, "peaks": [[289.070404, 19.0], [315.108093, 20.0], [357.118011, 111.0], [401.107697, 42.0], [407.075989, 204.0], [425.086914, 165.0], [426.084991, 13.0], [451.102295, 42.0], [559.122925, 11.0], [577.134277, 999.0], [577.245117, 15.0], [578.138, 71.0], [955.52533, 34.0], [956.020325, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clovamide (delta mass: 539.1487 Da; putative annotation: N/A; putative formula: C20H29NO16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_RC10_01_2987:scan:194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333573", "EXTRACTSCAN": "12034", "SCANS": "12034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-0934000000-60c6ee34c2995575d8f4"}, "peaks": [[99.437698, 20.0], [100.004204, 63.0], [109.028603, 16.0], [123.050499, 49.0], [125.670898, 14.0], [133.026199, 16.0], [135.044907, 755.0], [136.049698, 24.0], [146.048401, 18.0], [148.0522, 19.0], [151.038696, 14.0], [152.068802, 19.0], [160.037796, 64.0], [161.023895, 322.0], [162.025406, 21.0], [163.028702, 26.0], [178.051193, 668.0], [179.034393, 61.0], [179.056107, 56.0], [180.055893, 43.0], [184.635406, 11.0], [190.095795, 14.0], [196.064697, 58.0], [200.572403, 16.0], [204.061905, 14.0], [204.324493, 16.0], [213.048996, 13.0], [222.040802, 745.0], [223.0466, 26.0], [224.046005, 15.0], [238.078705, 18.0], [289.106598, 15.0], [314.123505, 35.0], [340.087311, 12.0], [358.092102, 999.0], [359.095886, 218.0], [384.110596, 16.0], [394.985992, 15.0], [480.133301, 12.0], [520.117371, 14.0], [555.161804, 60.0], [599.489319, 10.0], [717.200195, 69.0], [718.194702, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-6,8-dimethoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 400.105 Da; putative annotation: N/A; putative formula: C25H21OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_RG3_01_3006:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333574", "EXTRACTSCAN": "12035", "SCANS": "12035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0091000000-7b268360a66c80686b5c"}, "peaks": [[113.020401, 11.0], [177.992493, 16.0], [181.050095, 18.0], [195.064606, 13.0], [204.003601, 14.0], [205.012299, 16.0], [205.983902, 295.0], [206.993896, 22.0], [215.530502, 17.0], [219.998199, 11.0], [221.009293, 736.0], [223.063995, 23.0], [235.026398, 17.0], [235.072998, 12.0], [236.032303, 999.0], [237.041702, 57.0], [249.042892, 11.0], [251.063705, 12.0], [261.027496, 12.0], [265.08371, 22.0], [399.094788, 439.0], [400.0979, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 274.1243 Da; putative annotation: N/A; putative formula: C14H26O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333575", "EXTRACTSCAN": "12036", "SCANS": "12036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4930000000-db63a83b000b0c1fc355"}, "peaks": [[55.017899, 36.0], [57.0336, 11.0], [58.028702, 139.0], [59.012798, 428.0], [69.0336, 26.0], [71.012802, 85.0], [72.991997, 13.0], [73.028297, 13.0], [82.028801, 23.0], [83.012703, 112.0], [84.044403, 15.0], [85.028397, 18.0], [86.023499, 22.0], [87.007698, 82.0], [89.0233, 303.0], [94.028603, 28.0], [96.044502, 20.0], [97.028503, 39.0], [98.023598, 23.0], [99.007698, 53.0], [100.039299, 999.0], [101.0233, 297.0], [101.031097, 11.0], [111.007599, 21.0], [112.039299, 141.0], [113.0233, 18.0], [119.033897, 196.0], [124.039398, 94.0], [125.0233, 105.0], [126.054604, 12.0], [128.034302, 38.0], [136.0392, 33.0], [138.055099, 31.0], [140.034302, 80.0], [142.050003, 143.0], [152.0345, 23.0], [154.050003, 96.0], [166.050095, 242.0], [168.066101, 12.0], [170.045303, 21.0], [178.049606, 25.0], [182.0457, 15.0], [184.060699, 120.0], [196.060898, 29.0], [200.055496, 27.0], [202.071396, 379.0], [214.071594, 21.0], [217.598099, 43.0], [256.082397, 494.0], [291.127502, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 508.1486 Da; putative annotation: N/A; putative formula: C28H31O3P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333576", "EXTRACTSCAN": "12037", "SCANS": "12037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-d5bfc58d85a34565f3da"}, "peaks": [[59.013599, 42.0], [71.013702, 31.0], [72.992996, 43.0], [75.008698, 16.0], [85.029404, 80.0], [89.0243, 31.0], [95.013802, 26.0], [99.008797, 19.0], [101.0243, 13.0], [103.003601, 59.0], [113.024399, 428.0], [117.0196, 10.0], [129.019196, 14.0], [130.066193, 25.0], [131.034805, 41.0], [157.013901, 18.0], [174.055801, 226.0], [175.024704, 178.0], [187.007095, 30.0], [193.035202, 999.0], [350.088104, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 71.9918 Da; putative annotation: N/A; putative formula: N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:8401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333577", "EXTRACTSCAN": "12038", "SCANS": "12038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkc-0900000000-9e3100c62fd8d30412e5"}, "peaks": [[99.924103, 22.0], [102.0439, 241.0], [115.055901, 139.0], [116.0588, 280.0], [122.889503, 72.0], [141.070206, 270.0], [142.072906, 540.0], [152.059006, 294.0], [169.060806, 42.0], [170.069901, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 242.1114 Da; putative annotation: N/A; putative formula: C10H19N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333578", "EXTRACTSCAN": "12039", "SCANS": "12039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-2902300000-a34fae2243670eff4af3"}, "peaks": [[59.013, 62.0], [71.013, 79.0], [73.028702, 11.0], [83.013, 43.0], [85.028801, 16.0], [87.008003, 183.0], [89.023598, 92.0], [101.023697, 80.0], [113.023697, 142.0], [115.075798, 999.0], [119.034401, 42.0], [125.023903, 24.0], [129.018799, 17.0], [129.091599, 165.0], [131.034393, 13.0], [139.076004, 37.0], [141.018799, 20.0], [143.0345, 74.0], [157.0867, 63.0], [161.045303, 98.0], [179.056107, 69.0], [187.097397, 14.0], [205.1082, 13.0], [216.089203, 10.0], [217.1082, 26.0], [277.130188, 14.0], [305.088989, 21.0], [323.098785, 224.0], [341.109497, 358.0], [421.173889, 32.0], [439.182892, 777.0], [537.257324, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 68.0675 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_153NEG:scan:5968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333579", "EXTRACTSCAN": "12040", "SCANS": "12040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-2366e3c81533d4c68660"}, "peaks": [[183.013504, 37.0], [184.021393, 19.0], [325.186707, 999.0], [331.303711, 10.0], [349.313507, 17.0], [365.220703, 14.0], [393.216797, 22.0], [393.267487, 18.0], [393.302795, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 235.0702 Da; putative annotation: N/A; putative formula: C9H17NO2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:3228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333580", "EXTRACTSCAN": "12041", "SCANS": "12041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4910000000-4658a68570740c480fd4"}, "peaks": [[44.996201, 145.0], [53.1866, 41.0], [59.014099, 97.0], [69.031403, 41.0], [71.010498, 194.0], [73.028503, 48.0], [75.004097, 48.0], [75.308701, 41.0], [83.010002, 41.0], [85.024696, 41.0], [86.026802, 41.0], [89.021797, 378.0], [91.153297, 41.0], [97.026703, 48.0], [99.003799, 41.0], [101.024902, 145.0], [103.032097, 41.0], [103.236198, 41.0], [108.013901, 41.0], [111.005203, 41.0], [113.022102, 266.0], [115.795502, 41.0], [119.039101, 145.0], [125.018799, 97.0], [129.021194, 48.0], [131.035599, 97.0], [143.029099, 97.0], [145.034607, 41.0], [147.028397, 41.0], [149.047806, 48.0], [152.764694, 41.0], [161.044907, 194.0], [163.009094, 41.0], [164.060501, 41.0], [175.001694, 41.0], [179.057404, 999.0], [193.037003, 48.0], [194.063507, 48.0], [194.298492, 41.0], [221.063202, 145.0], [263.071198, 41.0], [272.087189, 41.0], [280.06601, 41.0], [291.090088, 48.0], [309.096588, 41.0], [384.2388, 41.0], [414.071991, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of curcumin CollisionEnergy:102040 (delta mass: 380.1271 Da; putative annotation: N/A; putative formula: C23H24OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333581", "EXTRACTSCAN": "12042", "SCANS": "12042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-0923000000-5e58e1df6a8bc7930d3b"}, "peaks": [[54.936901, 18.0], [59.079601, 22.0], [67.268997, 25.0], [75.2687, 20.0], [131.533203, 28.0], [134.036194, 349.0], [149.059906, 999.0], [150.987701, 25.0], [158.036301, 134.0], [160.0159, 236.0], [173.059998, 633.0], [175.0242, 53.0], [175.039307, 887.0], [176.042496, 24.0], [202.0271, 106.0], [217.050293, 808.0], [256.074799, 39.0], [319.097595, 29.0], [320.106293, 55.0], [335.130096, 84.0], [362.117188, 32.0], [367.1185, 250.0], [377.140411, 46.0], [379.118988, 733.0], [379.166107, 49.0], [380.122314, 38.0], [421.129303, 49.0], [571.200012, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 546.1814 Da; putative annotation: N/A; putative formula: C24H31N6O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333582", "EXTRACTSCAN": "12043", "SCANS": "12043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mu-7941001000-6db4def5d49e5c1866e7"}, "peaks": [[52.080898, 139.0], [54.767899, 155.0], [59.0126, 600.0], [60.083, 135.0], [62.158901, 138.0], [63.52, 143.0], [71.012703, 657.0], [73.028397, 254.0], [74.307602, 137.0], [75.105499, 143.0], [83.012497, 190.0], [85.028297, 179.0], [87.0075, 184.0], [89.023201, 875.0], [89.884003, 139.0], [96.646797, 137.0], [99.007301, 195.0], [101.0233, 700.0], [109.440903, 142.0], [110.279701, 158.0], [113.0233, 911.0], [119.033897, 360.0], [125.023499, 245.0], [129.018097, 171.0], [129.064301, 149.0], [143.034195, 303.0], [158.779205, 149.0], [161.044403, 697.0], [179.055405, 362.0], [193.071396, 999.0], [220.913605, 245.0], [220.930099, 782.0], [220.944901, 327.0], [220.955902, 428.0], [220.966507, 332.0], [221.066299, 221.0], [247.336105, 150.0], [261.773499, 157.0], [277.980988, 150.0], [284.260803, 159.0], [354.308197, 151.0], [355.125488, 456.0], [358.130707, 158.0], [439.228394, 150.0], [503.243713, 140.0], [517.178284, 205.0], [632.836121, 141.0], [638.725586, 180.0], [679.231995, 735.0], [723.504211, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dipalmitoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 58.0428 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.561000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090013:080_MSmeg_WT1:scan:3338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333583", "EXTRACTSCAN": "12044", "SCANS": "12044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0091010080-79774f87f05e5b2b4e39"}, "peaks": [[78.958, 44.0], [152.996994, 52.0], [223.004196, 126.0], [241.012604, 338.0], [255.231201, 785.0], [297.287415, 97.0], [391.225586, 208.0], [553.278687, 231.0], [809.518677, 999.0], [810.514221, 40.0], [867.558472, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 101.0474 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run613:scan:5064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333584", "EXTRACTSCAN": "12045", "SCANS": "12045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-8915000000-588bfe8535621e3c231b"}, "peaks": [[55.018299, 26.0], [58.005501, 58.0], [58.028999, 21.0], [59.013199, 337.0], [65.920303, 12.0], [71.013298, 386.0], [72.992599, 111.0], [73.0289, 18.0], [83.013496, 40.0], [84.020798, 11.0], [85.029198, 56.0], [87.008499, 48.0], [88.011902, 51.0], [89.0242, 417.0], [89.305, 11.0], [95.013496, 23.0], [96.625702, 13.0], [100.040398, 555.0], [101.024399, 288.0], [107.173599, 11.0], [112.040497, 116.0], [113.024498, 104.0], [114.056099, 13.0], [119.035004, 260.0], [128.035202, 40.0], [140.3078, 12.0], [142.049896, 13.0], [143.035202, 37.0], [149.045105, 13.0], [151.061996, 12.0], [161.045502, 46.0], [179.055893, 198.0], [181.360001, 14.0], [182.391602, 14.0], [193.4077, 14.0], [196.181595, 12.0], [197.093002, 12.0], [202.055099, 16.0], [202.072296, 194.0], [205.874603, 12.0], [220.082703, 17.0], [221.899307, 12.0], [280.763214, 14.0], [301.443787, 13.0], [302.141113, 13.0], [382.13559, 999.0], [384.598114, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 186.0816 Da; putative annotation: N/A; putative formula: C9H15O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_3_NEG_C18:scan:10275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333585", "EXTRACTSCAN": "12046", "SCANS": "12046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-2900000000-0b652f34bb4e6bf6b27d"}, "peaks": [[57.034599, 11.0], [59.013802, 15.0], [61.9884, 11.0], [81.034401, 41.0], [83.045303, 14.0], [83.050201, 269.0], [85.029503, 103.0], [87.009201, 13.0], [99.045197, 53.0], [109.029701, 121.0], [111.0093, 14.0], [111.081596, 31.0], [116.929001, 14.0], [125.024803, 43.0], [127.025002, 15.0], [127.040398, 999.0], [127.049797, 12.0], [145.050995, 47.0], [153.019806, 44.0], [160.064697, 16.0], [163.087601, 17.0], [169.015106, 36.0], [171.030701, 589.0], [173.082703, 49.0], [178.290802, 14.0], [203.083206, 24.0], [205.099701, 31.0], [247.120499, 25.0], [271.350189, 11.0], [375.167389, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione - 40.0 eV (delta mass: 128.0832 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_A9:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333586", "EXTRACTSCAN": "12047", "SCANS": "12047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dl-2931000000-44e0c64c5c96830fafd9"}, "peaks": [[56.339699, 26.0], [58.029499, 109.0], [71.192101, 27.0], [72.009201, 28.0], [74.024696, 344.0], [78.959, 59.0], [86.024803, 152.0], [87.056396, 93.0], [89.0243, 35.0], [93.082397, 23.0], [97.040497, 32.0], [99.056396, 217.0], [99.081497, 139.0], [99.088501, 25.0], [112.040497, 27.0], [125.035698, 237.0], [127.0513, 125.0], [128.035294, 981.0], [133.448593, 23.0], [135.056793, 34.0], [138.894394, 24.0], [141.066696, 45.0], [143.046295, 999.0], [145.062103, 28.0], [145.086899, 231.0], [146.0457, 144.0], [152.996094, 52.0], [153.067307, 52.0], [160.007507, 288.0], [161.063705, 279.0], [167.046494, 115.0], [171.040802, 135.0], [177.033905, 49.0], [179.045807, 174.0], [202.108505, 175.0], [205.641098, 26.0], [209.117996, 30.0], [210.087601, 190.0], [227.140594, 31.0], [237.111099, 24.0], [254.078201, 303.0], [271.128906, 167.0], [272.088715, 529.0], [288.06601, 133.0], [305.11731, 99.0], [306.076385, 705.0], [400.174286, 47.0], [413.964996, 28.0], [429.05719, 26.0], [434.159485, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 318.2038 Da; putative annotation: N/A; putative formula: C16H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:21_0_M_Control_MYM_B9_Neg:scan:2112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333587", "EXTRACTSCAN": "12048", "SCANS": "12048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-2904000000-1df2e6c259ee85e92fdf"}, "peaks": [[81.033096, 32.0], [82.028198, 234.0], [82.032799, 17.0], [83.048798, 16.0], [84.0439, 25.0], [85.027702, 45.0], [91.946198, 10.0], [92.049004, 27.0], [94.028099, 69.0], [97.0644, 25.0], [99.006897, 11.0], [99.080101, 23.0], [101.059402, 20.0], [107.036102, 35.0], [108.0439, 581.0], [108.051498, 23.0], [109.028, 11.0], [109.047897, 12.0], [109.064697, 17.0], [110.023399, 30.0], [110.059799, 31.0], [111.043999, 10.0], [112.038902, 144.0], [124.038902, 47.0], [126.054604, 18.0], [127.111504, 36.0], [129.054398, 11.0], [136.039001, 641.0], [137.041901, 11.0], [137.096207, 17.0], [139.111404, 118.0], [140.523407, 11.0], [155.106201, 16.0], [157.122101, 109.0], [159.064499, 12.0], [160.938797, 11.0], [198.0401, 96.0], [225.113098, 12.0], [239.164703, 16.0], [243.122299, 14.0], [255.114594, 25.0], [257.176514, 12.0], [299.188202, 20.0], [317.162415, 44.0], [317.196686, 999.0], [450.23761, 13.0], [501.827209, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_019:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333588", "EXTRACTSCAN": "12049", "SCANS": "12049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9100000000-34a8045ae04f585a2cfa"}, "peaks": [[55.017799, 369.0], [59.012798, 999.0], [66.730797, 233.0], [71.012901, 279.0], [73.028397, 613.0], [75.614197, 239.0], [83.012802, 346.0], [85.028, 565.0], [87.0075, 285.0], [88.710701, 240.0], [90.9217, 296.0], [92.414597, 274.0], [114.027397, 397.0], [178.250198, 608.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 384.1009 Da; putative annotation: N/A; putative formula: C18H29O-1P5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:11107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333589", "EXTRACTSCAN": "12050", "SCANS": "12050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08n9-2559000000-73eb836f2a1438b24e15"}, "peaks": [[53.646301, 72.0], [59.013199, 99.0], [83.049797, 428.0], [89.745598, 75.0], [101.060501, 102.0], [109.0289, 71.0], [112.061996, 82.0], [114.370201, 81.0], [121.029297, 438.0], [125.100502, 83.0], [126.911003, 95.0], [148.489899, 78.0], [167.758606, 81.0], [169.014404, 94.0], [177.091995, 158.0], [179.785706, 80.0], [205.086807, 710.0], [207.887604, 78.0], [210.580093, 90.0], [221.082001, 194.0], [227.068298, 110.0], [232.087402, 84.0], [265.825806, 87.0], [311.128998, 999.0], [312.132111, 152.0], [327.123993, 322.0], [333.110504, 512.0], [334.113892, 198.0], [453.130005, 92.0], [496.053009, 97.0], [614.586487, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 314.1516 Da; putative annotation: N/A; putative formula: C19H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:8814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333590", "EXTRACTSCAN": "12051", "SCANS": "12051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8539000100-dedea223ac1a387d88f0"}, "peaks": [[50.6712, 64.0], [51.746498, 72.0], [53.872398, 63.0], [53.925701, 71.0], [55.7085, 74.0], [58.995399, 75.0], [59.188499, 71.0], [59.966, 79.0], [63.515598, 86.0], [75.649101, 77.0], [79.759903, 83.0], [83.049698, 319.0], [86.187302, 83.0], [88.145699, 89.0], [88.891296, 85.0], [91.203102, 72.0], [91.814697, 94.0], [92.370201, 85.0], [103.530403, 79.0], [108.759003, 79.0], [121.029503, 161.0], [165.821106, 86.0], [189.091904, 656.0], [191.273895, 86.0], [205.086807, 133.0], [208.688599, 100.0], [211.930893, 91.0], [250.941101, 99.0], [258.455597, 100.0], [269.178406, 108.0], [279.324097, 91.0], [311.12851, 999.0], [312.13269, 217.0], [313.145111, 319.0], [314.14801, 125.0], [393.503113, 106.0], [411.995911, 96.0], [713.285217, 110.0], [725.40448, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333591", "EXTRACTSCAN": "12052", "SCANS": "12052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9700000000-b52430a900045e7eb000"}, "peaks": [[55.265598, 75.0], [57.911598, 85.0], [58.0313, 86.0], [59.013302, 999.0], [60.992699, 106.0], [71.013496, 477.0], [72.992699, 503.0], [75.008202, 300.0], [83.013496, 159.0], [85.029099, 179.0], [87.008598, 472.0], [87.2034, 98.0], [88.987801, 502.0], [99.008797, 398.0], [103.003601, 255.0], [111.008904, 270.0], [112.988098, 405.0], [113.024597, 116.0], [115.0037, 571.0], [129.019394, 391.0], [155.777405, 114.0], [173.008896, 295.0], [173.044693, 119.0], [175.025101, 906.0], [190.781204, 100.0], [198.305298, 125.0], [243.0168, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 842.4676 Da; putative annotation: N/A; putative formula: C44H66N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333592", "EXTRACTSCAN": "12053", "SCANS": "12053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9800000000-3d3976bded49767a4e74"}, "peaks": [[71.012802, 764.0], [73.028397, 70.0], [83.012604, 43.0], [85.028297, 156.0], [87.007401, 59.0], [89.023399, 999.0], [95.012199, 49.0], [97.028297, 67.0], [101.023499, 593.0], [113.023399, 541.0], [119.033897, 156.0], [125.0233, 68.0], [131.033798, 112.0], [142.026398, 77.0], [143.033905, 169.0], [161.0448, 319.0], [179.054596, 76.0], [179.390793, 42.0], [223.863297, 45.0], [242.825699, 39.0], [275.116699, 39.0], [303.137787, 127.0], [303.179413, 71.0], [597.377319, 74.0], [765.663879, 48.0], [795.451172, 134.0], [807.451721, 50.0], [957.504822, 164.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 394.2573 Da; putative annotation: N/A; putative formula: C22H39N2PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ65_neg_1:scan:3824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333593", "EXTRACTSCAN": "12054", "SCANS": "12054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mba-9511000000-4d631f2eb57c15b3f381"}, "peaks": [[54.579498, 75.0], [55.373299, 72.0], [57.033501, 95.0], [59.012798, 555.0], [71.012901, 752.0], [73.028397, 327.0], [78.917603, 113.0], [81.861504, 87.0], [82.574097, 88.0], [83.012703, 162.0], [85.028702, 373.0], [87.007797, 105.0], [89.023598, 164.0], [95.012703, 104.0], [96.9589, 279.0], [99.007401, 82.0], [101.023399, 999.0], [107.094101, 95.0], [113.023399, 459.0], [126.903603, 168.0], [143.033905, 85.0], [161.044495, 265.0], [190.843002, 76.0], [219.958801, 454.0], [245.104202, 74.0], [271.283112, 77.0], [347.243713, 594.0], [509.297699, 166.0], [555.204529, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 942.5967 Da; putative annotation: N/A; putative formula: C69H74N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1121.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:6244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333594", "EXTRACTSCAN": "12055", "SCANS": "12055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-7973070000-40cfa7a386d350cf2dca"}, "peaks": [[50.501099, 36.0], [59.014099, 194.0], [62.132198, 46.0], [71.014099, 347.0], [71.694199, 35.0], [72.050499, 32.0], [72.993896, 43.0], [73.0299, 84.0], [81.035301, 32.0], [83.014, 81.0], [85.030098, 97.0], [87.009201, 139.0], [89.024696, 484.0], [95.014702, 76.0], [97.0299, 86.0], [101.024902, 487.0], [101.749001, 34.0], [113.024696, 359.0], [119.035698, 141.0], [119.147598, 34.0], [125.025002, 285.0], [131.035904, 101.0], [143.036102, 156.0], [161.046097, 259.0], [179.057007, 266.0], [203.0569, 133.0], [221.066605, 199.0], [235.084, 114.0], [253.094696, 37.0], [255.233994, 646.0], [263.080292, 49.0], [277.218811, 543.0], [357.207794, 113.0], [379.127197, 183.0], [383.12149, 110.0], [383.184814, 37.0], [397.13501, 268.0], [415.142395, 55.0], [541.180176, 548.0], [559.189575, 999.0], [577.200928, 230.0], [815.437012, 67.0], [849.042419, 39.0], [878.401123, 51.0], [878.633972, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 143.0395 Da; putative annotation: N/A; putative formula: C9H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333595", "EXTRACTSCAN": "12056", "SCANS": "12056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4921000000-2edb52f72c785f39ae04"}, "peaks": [[59.014099, 456.0], [71.014198, 438.0], [85.0299, 91.0], [87.009399, 91.0], [89.024803, 581.0], [94.024902, 48.0], [101.024902, 502.0], [109.694, 38.0], [113.024803, 330.0], [115.947403, 43.0], [116.050797, 217.0], [119.035599, 271.0], [127.870903, 55.0], [131.035202, 197.0], [143.036499, 94.0], [160.041199, 999.0], [160.057495, 70.0], [161.045807, 322.0], [170.9561, 41.0], [179.056595, 442.0], [189.067307, 134.0], [202.051697, 179.0], [221.067307, 682.0], [262.07309, 81.0], [263.078888, 219.0], [286.876801, 67.0], [304.083496, 190.0], [322.094604, 109.0], [364.105194, 504.0], [448.128387, 54.0], [484.06781, 222.0], [484.146393, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 566.3574 Da; putative annotation: N/A; putative formula: C31H46N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096965_n:scan:2831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333596", "EXTRACTSCAN": "12057", "SCANS": "12057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9820005000-33cfc518b2b5c312788a"}, "peaks": [[55.178001, 131.0], [59.012199, 255.0], [69.328903, 136.0], [71.012398, 284.0], [75.0075, 198.0], [77.527397, 129.0], [85.027901, 528.0], [95.012497, 204.0], [99.007004, 194.0], [113.023102, 999.0], [117.017601, 188.0], [163.075607, 511.0], [175.024002, 283.0], [221.849701, 171.0], [249.983795, 162.0], [275.569489, 150.0], [498.348999, 155.0], [503.820709, 171.0], [605.403503, 775.0], [646.148682, 153.0], [673.39801, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 14.0003 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333597", "EXTRACTSCAN": "12058", "SCANS": "12058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-ab21e35826e5e96180fc"}, "peaks": [[74.150002, 11.0], [83.848099, 10.0], [87.008698, 17.0], [116.071701, 182.0], [117.071404, 11.0], [120.850197, 11.0], [122.248802, 10.0], [125.873299, 11.0], [136.374603, 12.0], [152.636307, 11.0], [153.242004, 10.0], [154.087494, 38.0], [198.077301, 86.0], [202.078796, 999.0], [203.082001, 140.0], [216.052902, 21.0], [216.087906, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 214.0841 Da; putative annotation: N/A; putative formula: C10H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16LM_BESC-234-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run184:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333598", "EXTRACTSCAN": "12059", "SCANS": "12059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7901000000-d76195a232c93d3341d8"}, "peaks": [[53.530701, 20.0], [59.013199, 999.0], [63.0126, 19.0], [63.2715, 21.0], [69.731003, 21.0], [70.023201, 18.0], [70.027397, 23.0], [71.013397, 215.0], [73.029099, 40.0], [85.029297, 82.0], [89.0242, 50.0], [101.024498, 142.0], [113.024696, 121.0], [115.920998, 37.0], [123.0084, 44.0], [124.016197, 37.0], [125.024696, 177.0], [126.802696, 25.0], [138.031998, 46.0], [139.040405, 148.0], [143.034805, 40.0], [157.050797, 26.0], [159.0298, 47.0], [160.494095, 23.0], [161.045502, 899.0], [179.035004, 27.0], [179.413406, 22.0], [195.066895, 23.0], [209.081497, 37.0], [269.066193, 101.0], [277.131012, 42.0], [301.093109, 247.0], [336.670105, 26.0], [361.795013, 28.0], [393.143097, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 201.027 Da; putative annotation: N/A; putative formula: C7H7NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_39RM_BESC-360-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run830:scan:1979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333599", "EXTRACTSCAN": "12060", "SCANS": "12060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910370000-ce5331def99e6f44976c"}, "peaks": [[83.050201, 83.0], [93.034599, 25.0], [101.024498, 21.0], [109.029602, 78.0], [111.045303, 271.0], [113.024498, 23.0], [121.029503, 14.0], [123.045303, 249.0], [127.040001, 11.0], [137.024506, 146.0], [155.035095, 279.0], [161.045593, 72.0], [173.0457, 56.0], [173.501297, 23.0], [202.044205, 11.0], [202.078796, 172.0], [267.087189, 11.0], [285.097992, 37.0], [299.077515, 43.0], [317.087891, 43.0], [405.119293, 82.0], [421.114807, 12.0], [423.1297, 283.0], [449.1091, 49.0], [455.119293, 19.0], [463.12381, 11.0], [517.171509, 13.0], [561.161194, 999.0], [579.17157, 50.0], [595.181519, 22.0], [607.169983, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 143.0732 Da; putative annotation: N/A; putative formula: C10H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_505:scan:3955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333600", "EXTRACTSCAN": "12061", "SCANS": "12061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0900000000-4258c4648917b77e5910"}, "peaks": [[51.118698, 14.0], [65.303299, 17.0], [66.744698, 18.0], [90.701302, 21.0], [91.021896, 24.0], [106.164101, 18.0], [111.998802, 87.0], [116.0467, 265.0], [119.709297, 18.0], [142.062195, 721.0], [170.064697, 999.0], [175.700104, 17.0], [292.983002, 29.0], [313.131897, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 84.59 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.652000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D103_NEG:scan:1326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333601", "EXTRACTSCAN": "12062", "SCANS": "12062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3931000000-6eaae7a090e62fceb464"}, "peaks": [[50.5485, 57.0], [52.414902, 62.0], [52.432098, 65.0], [52.695099, 83.0], [53.680698, 57.0], [59.173801, 83.0], [70.302803, 59.0], [89.331497, 67.0], [94.028503, 66.0], [94.932503, 62.0], [95.365601, 66.0], [107.496002, 68.0], [110.024101, 99.0], [118.229103, 64.0], [140.034698, 84.0], [153.0298, 999.0], [158.002106, 80.0], [173.471207, 187.0], [177.821396, 59.0], [183.040405, 112.0], [185.300095, 68.0], [199.320404, 67.0], [243.061096, 497.0], [251.950104, 69.0], [265.178986, 65.0], [295.456299, 76.0], [301.509094, 84.0], [327.651306, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 263.1022 Da; putative annotation: N/A; putative formula: C11H13N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:4627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333602", "EXTRACTSCAN": "12063", "SCANS": "12063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-4900000000-65abca7c7b4029e7e224"}, "peaks": [[59.011002, 60.0], [60.992298, 19.0], [61.9841, 19.0], [71.013, 85.0], [85.027397, 19.0], [87.005997, 19.0], [89.023201, 753.0], [95.0121, 19.0], [101.020699, 128.0], [107.033096, 37.0], [113.022102, 146.0], [119.032898, 392.0], [131.033905, 37.0], [143.030701, 99.0], [149.044205, 47.0], [154.047394, 19.0], [161.044693, 213.0], [179.053299, 999.0], [184.063797, 19.0], [221.064697, 138.0], [263.077209, 47.0], [442.218201, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 40.0 eV (delta mass: 172.1247 Da; putative annotation: N/A; putative formula: C7H17N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18LM_BESC-234-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run117:scan:1919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333603", "EXTRACTSCAN": "12064", "SCANS": "12064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9712040000-270c9bea03aa2645a457"}, "peaks": [[57.025299, 19.0], [57.028301, 48.0], [57.034, 335.0], [59.010399, 17.0], [59.013199, 267.0], [71.013298, 184.0], [72.200302, 11.0], [73.029099, 33.0], [83.013702, 32.0], [85.029198, 33.0], [87.008499, 23.0], [89.0242, 242.0], [96.0653, 11.0], [97.256302, 10.0], [99.008698, 15.0], [99.045097, 576.0], [101.024498, 276.0], [113.024597, 142.0], [119.035103, 74.0], [123.045197, 25.0], [125.024399, 254.0], [131.034698, 18.0], [137.097305, 64.0], [141.055603, 14.0], [143.034607, 61.0], [149.045502, 37.0], [149.097, 13.0], [161.0457, 343.0], [179.056305, 154.0], [203.056107, 37.0], [207.139893, 20.0], [221.066895, 41.0], [233.065994, 38.0], [250.920593, 11.0], [263.077301, 155.0], [323.098389, 548.0], [411.205505, 21.0], [513.234192, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 2.0148 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "146.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-rf:scan:3285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333604", "EXTRACTSCAN": "12065", "SCANS": "12065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-a4e2089f35cd30105405"}, "peaks": [[41.998501, 250.0], [61.990101, 214.0], [84.005402, 214.0], [116.041298, 250.0], [131.036606, 250.0], [144.037399, 999.0], [146.059998, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-O-((2Z)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl)-.beta.-D-fructofuranosyl 6-O-acetyl-.alpha.-D-glucopyranoside (delta mass: 262.1256 Da; putative annotation: N/A; putative formula: C13H18N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333605", "EXTRACTSCAN": "12066", "SCANS": "12066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0100190000-c8b8f0e3efe669387320"}, "peaks": [[160.014496, 11.0], [175.039902, 182.0], [176.041794, 20.0], [193.052505, 43.0], [247.060196, 14.0], [323.092102, 21.0], [337.089905, 57.0], [341.104004, 36.0], [499.149292, 225.0], [517.155884, 230.0], [559.174072, 999.0], [560.159729, 60.0], [560.179688, 28.0], [560.202271, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Hydroxyphenyllactic acid (delta mass: 180.0444 Da; putative annotation: N/A; putative formula: C10H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:1273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333606", "EXTRACTSCAN": "12067", "SCANS": "12067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-40c4e1f92f6b8bf8c81a"}, "peaks": [[93.037804, 19.0], [118.035896, 21.0], [119.050499, 158.0], [133.049301, 10.0], [134.037201, 105.0], [135.045898, 333.0], [162.032898, 11.0], [163.040802, 396.0], [179.040695, 18.0], [180.475098, 25.0], [181.051102, 999.0], [197.064697, 25.0], [211.076904, 38.0], [219.081696, 18.0], [227.071899, 18.0], [227.106995, 15.0], [237.092804, 57.0], [251.081802, 26.0], [253.089294, 37.0], [255.073898, 17.0], [273.083008, 67.0], [281.082092, 18.0], [287.071899, 15.0], [297.076813, 21.0], [299.097504, 72.0], [343.089294, 55.0], [361.096588, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T2-2-E116_IR002__185:scan:3249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333607", "EXTRACTSCAN": "12068", "SCANS": "12068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9000000000-6a90ed5f78641580e88e"}, "peaks": [[59.012199, 999.0], [71.012199, 118.0], [85.027802, 27.0], [89.022903, 64.0], [97.027702, 12.0], [101.022697, 30.0], [113.022598, 11.0], [124.014801, 12.0], [125.023003, 29.0], [139.038696, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 209.0778 Da; putative annotation: N/A; putative formula: C5H7N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_134NEG:scan:5403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333608", "EXTRACTSCAN": "12069", "SCANS": "12069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-2911100000-72100c432f9ab6dad141"}, "peaks": [[53.550301, 14.0], [60.745201, 16.0], [61.122799, 17.0], [64.075104, 16.0], [64.230103, 15.0], [64.795799, 15.0], [71.014099, 63.0], [72.993599, 149.0], [73.029701, 51.0], [85.030098, 130.0], [89.025101, 92.0], [89.847099, 16.0], [92.188202, 16.0], [95.014297, 32.0], [101.0252, 107.0], [103.004303, 78.0], [104.383102, 15.0], [113.021103, 29.0], [113.0252, 402.0], [121.030296, 247.0], [122.033798, 128.0], [129.795593, 15.0], [129.976303, 21.0], [131.035995, 114.0], [133.015198, 33.0], [138.039398, 310.0], [148.737198, 15.0], [148.7798, 33.0], [148.787292, 33.0], [148.802505, 33.0], [148.809998, 26.0], [152.567505, 16.0], [157.015503, 26.0], [163.025894, 21.0], [173.472794, 31.0], [175.026001, 55.0], [181.553696, 15.0], [193.037003, 999.0], [226.0616, 30.0], [256.069489, 21.0], [271.093689, 350.0], [302.8255, 19.0], [305.764893, 17.0], [314.0784, 136.0], [315.083405, 87.0], [358.067688, 38.0], [358.126892, 34.0], [402.094513, 219.0], [402.207794, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 222.2001 Da; putative annotation: N/A; putative formula: C15H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:5293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333609", "EXTRACTSCAN": "12070", "SCANS": "12070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-7900100000-d857fbbc3c03a441b524"}, "peaks": [[53.978401, 93.0], [59.014099, 911.0], [62.968899, 81.0], [71.014198, 800.0], [73.0298, 313.0], [84.1614, 83.0], [85.030197, 273.0], [89.024696, 226.0], [99.009399, 144.0], [101.024696, 999.0], [113.025002, 431.0], [119.034897, 120.0], [127.002197, 456.0], [129.156006, 75.0], [142.113098, 80.0], [159.029907, 148.0], [160.842896, 386.0], [161.045197, 689.0], [195.1064, 120.0], [228.014801, 82.0], [291.181091, 286.0], [359.172089, 119.0], [401.26181, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 508.3044 Da; putative annotation: [(1R)-1-[(2S,4aR,4bS,7S,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] acetate; putative formula: C28H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333610", "EXTRACTSCAN": "12071", "SCANS": "12071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6800209000-8e95dedd69fdbbf71a25"}, "peaks": [[59.012501, 137.0], [71.012497, 232.0], [71.016403, 13.0], [72.991699, 12.0], [73.028099, 98.0], [83.012497, 17.0], [85.028198, 95.0], [89.023201, 65.0], [99.007401, 43.0], [101.023102, 302.0], [103.038902, 60.0], [113.023102, 147.0], [119.033501, 31.0], [125.023102, 13.0], [127.039398, 14.0], [143.033798, 32.0], [145.049606, 15.0], [159.028793, 49.0], [161.044601, 317.0], [163.060104, 39.0], [172.443405, 11.0], [221.007202, 11.0], [477.286194, 337.0], [623.344116, 999.0], [669.34668, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 130.0629 Da; putative annotation: Mevalonic acid; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333611", "EXTRACTSCAN": "12072", "SCANS": "12072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9602000000-a09ac001bacc42e2b68d"}, "peaks": [[59.013901, 999.0], [71.013901, 395.0], [71.050201, 162.0], [76.181396, 56.0], [78.959, 155.0], [81.584702, 49.0], [85.029503, 96.0], [85.563904, 52.0], [89.024696, 160.0], [98.642197, 65.0], [100.911201, 55.0], [101.024597, 161.0], [101.060898, 271.0], [108.144302, 62.0], [113.024803, 56.0], [114.789803, 62.0], [119.0355, 84.0], [129.056107, 136.0], [147.009598, 63.0], [147.066498, 549.0], [147.647903, 74.0], [155.676605, 61.0], [216.915604, 63.0], [238.769302, 62.0], [309.118408, 650.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 176.0686 Da; putative annotation: D-Pinitol; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:6052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333612", "EXTRACTSCAN": "12073", "SCANS": "12073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iku-8940000000-d35699cb2305e43d52df"}, "peaks": [[44.996201, 285.0], [53.035099, 285.0], [55.0163, 333.0], [57.029598, 333.0], [59.014301, 666.0], [61.985199, 999.0], [71.010902, 666.0], [72.990501, 285.0], [73.395699, 285.0], [77.020103, 285.0], [85.028, 285.0], [87.0, 666.0], [89.022499, 999.0], [95.016998, 333.0], [97.026299, 333.0], [99.007599, 666.0], [101.024498, 999.0], [103.008904, 333.0], [109.028099, 333.0], [110.013603, 285.0], [113.026299, 666.0], [115.034302, 285.0], [119.029701, 333.0], [125.023399, 666.0], [127.036598, 333.0], [141.012894, 333.0], [143.020996, 333.0], [155.050903, 333.0], [157.052307, 333.0], [161.047195, 666.0], [186.974701, 285.0], [188.932297, 285.0], [193.069305, 999.0], [194.346603, 285.0], [209.022003, 285.0], [211.073105, 285.0], [218.980194, 285.0], [222.953705, 285.0], [230.9758, 333.0], [239.059296, 285.0], [249.139404, 333.0], [257.182587, 285.0], [266.029297, 285.0], [270.975891, 285.0], [273.164215, 285.0], [285.07959, 285.0], [295.120911, 285.0], [295.229614, 285.0], [303.075989, 285.0], [355.127899, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 776.4408 Da; putative annotation: Rubelloside A; putative formula: C42H64O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:3803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333613", "EXTRACTSCAN": "12074", "SCANS": "12074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jdu-9813000003-da791d00c14c32d82d77"}, "peaks": [[71.014, 324.0], [71.819901, 52.0], [72.993202, 300.0], [73.029701, 55.0], [75.008904, 411.0], [78.014503, 42.0], [79.8881, 42.0], [81.514801, 40.0], [83.014, 69.0], [85.029701, 515.0], [87.009003, 121.0], [87.049896, 41.0], [89.024597, 106.0], [93.498596, 43.0], [93.776604, 47.0], [95.014099, 129.0], [99.009003, 176.0], [99.404503, 57.0], [101.024696, 138.0], [103.003998, 103.0], [110.6297, 45.0], [113.024597, 999.0], [115.0037, 48.0], [117.019501, 70.0], [124.461098, 56.0], [127.480301, 43.0], [131.035294, 148.0], [150.105499, 43.0], [150.246399, 44.0], [157.014297, 50.0], [175.025299, 191.0], [193.035599, 533.0], [213.8228, 39.0], [215.195206, 51.0], [218.085602, 145.0], [235.046204, 76.0], [240.097305, 44.0], [289.056793, 85.0], [351.057404, 871.0], [969.476074, 955.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 470.1624 Da; putative annotation: Blood Group B Trisaccharide; putative formula: C18H30O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:3094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333614", "EXTRACTSCAN": "12075", "SCANS": "12075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-7945100000-5f08907b33841ad3c85d"}, "peaks": [[50.639198, 145.0], [51.340698, 154.0], [56.461498, 153.0], [57.4146, 193.0], [59.012901, 288.0], [71.012802, 504.0], [89.023201, 287.0], [95.305702, 174.0], [98.491096, 167.0], [101.023598, 213.0], [113.0233, 682.0], [123.468803, 191.0], [128.034195, 342.0], [131.034103, 563.0], [169.579895, 194.0], [194.545105, 163.0], [223.081406, 999.0], [296.574005, 232.0], [337.113007, 542.0], [355.125305, 889.0], [487.167511, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 328.1528 Da; putative annotation: (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid; putative formula: C16H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096959_n:scan:1008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333615", "EXTRACTSCAN": "12076", "SCANS": "12076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-8900000000-eaec79a49b45a1710b25"}, "peaks": [[57.033199, 15.0], [59.012402, 33.0], [71.012398, 155.0], [73.028, 55.0], [83.012398, 12.0], [85.028198, 41.0], [89.023003, 999.0], [95.048897, 12.0], [97.028, 11.0], [99.007301, 19.0], [99.043503, 18.0], [101.023003, 111.0], [113.023102, 82.0], [125.023102, 10.0], [133.049393, 101.0], [143.0336, 18.0], [159.028702, 38.0], [161.044495, 382.0], [165.091095, 691.0], [168.041595, 20.0], [175.096603, 18.0], [183.065506, 22.0], [233.065796, 37.0], [281.138306, 14.0], [309.112213, 11.0], [327.145599, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 278.2246 Da; putative annotation: Massbank:IA000255 9-HODE; putative formula: C18H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:12716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333616", "EXTRACTSCAN": "12077", "SCANS": "12077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-8790000000-bb2c819b13d9f428f829"}, "peaks": [[52.394402, 71.0], [55.217602, 76.0], [56.659302, 73.0], [57.461399, 76.0], [57.988701, 73.0], [59.013, 188.0], [60.463902, 67.0], [70.665497, 79.0], [71.0131, 237.0], [76.057098, 95.0], [85.211502, 92.0], [86.1903, 93.0], [89.023903, 424.0], [89.026398, 91.0], [101.024101, 327.0], [101.055199, 83.0], [111.2285, 80.0], [113.0243, 259.0], [121.196098, 107.0], [171.102402, 124.0], [174.955795, 446.0], [176.515503, 84.0], [207.944199, 94.0], [218.660706, 100.0], [237.617798, 82.0], [242.013596, 87.0], [266.55719, 88.0], [277.216003, 96.0], [295.227997, 999.0], [296.230713, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 194.9149 Da; putative annotation: N/A; putative formula: C2H2N3PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2026_neg:scan:4934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333617", "EXTRACTSCAN": "12078", "SCANS": "12078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-027514a318f321703376"}, "peaks": [[59.013302, 235.0], [60.016701, 63.0], [71.013496, 700.0], [72.016899, 341.0], [72.992798, 10.0], [73.029198, 234.0], [74.032501, 109.0], [75.0084, 13.0], [83.013603, 37.0], [84.017097, 24.0], [85.029297, 173.0], [86.0327, 134.0], [87.008499, 27.0], [88.012001, 14.0], [89.0243, 83.0], [90.027702, 35.0], [95.013702, 18.0], [96.017097, 23.0], [97.029404, 19.0], [98.032799, 15.0], [99.008797, 104.0], [100.0121, 79.0], [101.0243, 556.0], [102.027702, 421.0], [113.0243, 345.0], [114.027603, 403.0], [118.903999, 508.0], [119.907402, 58.0], [125.024399, 15.0], [126.027802, 25.0], [129.019394, 13.0], [130.022797, 12.0], [143.034897, 38.0], [144.038193, 90.0], [159.0298, 87.0], [160.033203, 160.0], [161.045502, 516.0], [162.048798, 999.0], [189.040298, 62.0], [190.043701, 216.0], [206.038696, 12.0], [226.020401, 11.0], [228.017395, 11.0], [308.951904, 35.0], [309.9552, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 216.0787 Da; putative annotation: N/A; putative formula: C13H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333618", "EXTRACTSCAN": "12079", "SCANS": "12079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-2900000000-f47b20cfa0196c211b52"}, "peaks": [[52.947701, 19.0], [57.034, 24.0], [59.013599, 174.0], [66.341904, 18.0], [71.013603, 114.0], [72.993103, 182.0], [73.029404, 30.0], [75.008499, 65.0], [78.958702, 32.0], [80.045303, 19.0], [85.029503, 319.0], [87.008797, 44.0], [89.024399, 133.0], [91.021698, 28.0], [92.064201, 30.0], [95.013603, 78.0], [99.008797, 86.0], [101.0243, 51.0], [103.003502, 196.0], [112.516296, 22.0], [113.016296, 41.0], [113.0243, 999.0], [115.003799, 31.0], [117.019501, 32.0], [124.4142, 20.0], [129.019196, 66.0], [131.035004, 121.0], [133.013901, 70.0], [143.086395, 29.0], [143.802307, 24.0], [145.102295, 41.0], [152.996002, 193.0], [157.014297, 68.0], [163.024597, 41.0], [169.123199, 41.0], [172.498505, 21.0], [175.024506, 213.0], [189.074997, 49.0], [189.091995, 979.0], [193.017303, 36.0], [193.0215, 15.0], [193.035294, 992.0], [233.081802, 131.0], [233.120804, 53.0], [328.524994, 23.0], [329.103699, 89.0], [365.068909, 39.0], [409.06189, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 912.353 Da; putative annotation: N/A; putative formula: C51H48N10O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1659.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A5_GA5_01_3296:scan:215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333619", "EXTRACTSCAN": "12080", "SCANS": "12080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1843215690-d8b2dfdb4ef0f55820e9"}, "peaks": [[87.008698, 26.0], [89.026604, 77.0], [99.045601, 172.0], [101.025101, 128.0], [113.024002, 130.0], [114.026497, 21.0], [119.034203, 96.0], [125.024902, 81.0], [131.034698, 50.0], [141.054901, 40.0], [143.033707, 155.0], [161.045898, 245.0], [179.056396, 344.0], [203.059494, 74.0], [221.067993, 342.0], [231.053894, 18.0], [245.066895, 40.0], [249.061295, 23.0], [263.078613, 140.0], [305.089294, 126.0], [306.092285, 20.0], [323.096893, 276.0], [324.102112, 19.0], [341.111298, 107.0], [405.140503, 43.0], [423.160309, 19.0], [467.14801, 108.0], [485.151215, 205.0], [486.158997, 22.0], [503.164307, 53.0], [504.156708, 23.0], [567.192017, 108.0], [568.205688, 20.0], [585.205627, 55.0], [629.195129, 230.0], [630.194885, 59.0], [631.199707, 24.0], [647.204712, 213.0], [648.21167, 47.0], [665.216003, 61.0], [667.253784, 87.0], [668.244812, 28.0], [729.2453, 643.0], [730.249207, 122.0], [731.247498, 31.0], [747.255188, 180.0], [748.265625, 46.0], [829.298889, 999.0], [830.300781, 280.0], [831.307373, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7,8-Dihydroxy-4-methylcoumarin (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:1862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333620", "EXTRACTSCAN": "12081", "SCANS": "12081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-1920000000-97fa46879e6202187c29"}, "peaks": [[65.0382, 28.0], [71.5028, 28.0], [79.017303, 34.0], [79.955902, 54.0], [80.9636, 29.0], [91.053802, 58.0], [93.033203, 41.0], [95.048599, 15.0], [103.054001, 29.0], [107.048897, 84.0], [111.0075, 21.0], [117.032997, 76.0], [119.048599, 115.0], [121.027702, 32.0], [123.0075, 15.0], [129.033401, 18.0], [135.043793, 229.0], [145.027802, 69.0], [145.425598, 16.0], [146.035599, 42.0], [147.043793, 79.0], [147.080399, 23.0], [148.014801, 24.0], [161.023499, 23.0], [162.031097, 24.0], [163.038605, 230.0], [163.051193, 18.0], [165.054199, 68.0], [173.0224, 51.0], [175.038605, 36.0], [176.009903, 58.0], [189.018402, 18.0], [191.033905, 999.0], [191.052094, 26.0], [191.070496, 51.0], [207.028107, 17.0], [211.012802, 19.0], [235.0242, 484.0], [235.058701, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norepinephrine (delta mass: 144.0297 Da; putative annotation: N/A; putative formula: C4N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333621", "EXTRACTSCAN": "12082", "SCANS": "12082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-b2cfda6661af29259456"}, "peaks": [[61.988701, 999.0], [123.029404, 490.0], [130.088104, 378.0], [150.0578, 270.0], [168.064697, 429.0], [206.051498, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-22:6_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((docosa-5.7.9.11.13.15-hexaen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 67.9818 Da; putative annotation: N/A; putative formula: C3HP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.495000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_70.182:scan:2195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333622", "EXTRACTSCAN": "12083", "SCANS": "12083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0023200920-9c58858b101402d451f8"}, "peaks": [[152.997299, 11.0], [229.197296, 24.0], [239.235504, 11.0], [249.178696, 10.0], [283.2435, 163.0], [284.268188, 25.0], [285.270996, 10.0], [307.263092, 12.0], [327.232086, 383.0], [418.272614, 61.0], [420.2565, 16.0], [436.282288, 195.0], [727.512817, 52.0], [740.546204, 19.0], [746.507385, 999.0], [814.409729, 14.0], [814.518616, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 556.2038 Da; putative annotation: N/A; putative formula: C24H38N4O5P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333623", "EXTRACTSCAN": "12084", "SCANS": "12084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c10-7923200000-e6c1d1a5d9d0e3a47a07"}, "peaks": [[55.424702, 32.0], [56.3769, 28.0], [59.012798, 379.0], [59.015999, 37.0], [66.221001, 34.0], [70.653, 37.0], [71.012802, 827.0], [85.028397, 255.0], [87.007797, 78.0], [89.023399, 523.0], [101.023102, 173.0], [113.014397, 43.0], [113.023399, 899.0], [119.034103, 34.0], [128.034302, 116.0], [129.018204, 51.0], [131.033905, 698.0], [149.044601, 250.0], [149.981995, 33.0], [177.076294, 240.0], [191.056396, 126.0], [203.056198, 130.0], [239.848495, 32.0], [245.067001, 115.0], [250.1604, 33.0], [263.077606, 159.0], [291.108612, 228.0], [306.190887, 34.0], [309.118896, 999.0], [335.096588, 39.0], [423.153107, 244.0], [441.160889, 577.0], [573.203674, 144.0], [583.591125, 38.0], [666.524719, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 165.0463 Da; putative annotation: N/A; putative formula: C5H11NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333624", "EXTRACTSCAN": "12085", "SCANS": "12085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-57f1a9c144d12b5ebb88"}, "peaks": [[50.330101, 21.0], [59.0126, 62.0], [63.961102, 34.0], [71.012703, 66.0], [73.028397, 28.0], [73.489601, 22.0], [76.969498, 33.0], [79.956299, 61.0], [89.023598, 134.0], [90.725601, 21.0], [99.750397, 21.0], [100.039497, 68.0], [101.0233, 127.0], [113.022797, 70.0], [119.033798, 52.0], [128.034195, 46.0], [157.105606, 21.0], [161.044495, 93.0], [164.022293, 45.0], [164.037994, 999.0], [165.0215, 89.0], [179.055603, 76.0], [200.055801, 32.0], [210.628693, 19.0], [221.066193, 88.0], [440.680115, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 563.6749 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "712.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333625", "EXTRACTSCAN": "12086", "SCANS": "12086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07fa-9814100000-a857e35cf9a027afa073"}, "peaks": [[51.2617, 179.0], [53.8521, 181.0], [55.648899, 211.0], [58.706299, 180.0], [59.012798, 593.0], [71.012802, 614.0], [71.837402, 210.0], [75.647202, 204.0], [78.792099, 175.0], [89.0233, 958.0], [98.704399, 228.0], [101.023102, 185.0], [107.8741, 174.0], [113.023201, 862.0], [128.034302, 999.0], [131.033798, 559.0], [133.143402, 181.0], [146.651794, 199.0], [150.458801, 182.0], [197.707596, 198.0], [214.691605, 198.0], [243.615494, 187.0], [256.928589, 232.0], [306.206207, 254.0], [316.090698, 808.0], [382.109985, 709.0], [448.133301, 647.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 1.8211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048169TP96_2Philic_P3c2_01_14236:scan:720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333626", "EXTRACTSCAN": "12087", "SCANS": "12087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-2946000000-8088bb6829e34cf16ec4"}, "peaks": [[34.969501, 223.0], [41.9981, 126.0], [42.326599, 38.0], [59.2453, 58.0], [98.934898, 68.0], [100.932297, 68.0], [101.9347, 73.0], [116.923302, 65.0], [119.051903, 71.0], [126.9496, 55.0], [136.940308, 82.0], [154.956802, 90.0], [159.893707, 90.0], [160.898804, 39.0], [161.888596, 92.0], [172.937302, 79.0], [178.983795, 136.0], [183.011703, 668.0], [184.015503, 167.0], [185.0065, 60.0], [187.924103, 98.0], [194.9039, 49.0], [197.035004, 109.0], [197.310196, 55.0], [199.007294, 93.0], [200.023407, 71.0], [201.943405, 85.0], [232.065704, 58.0], [233.061203, 101.0], [233.779099, 49.0], [236.945908, 47.0], [237.939301, 73.0], [254.059799, 88.0], [257.1651, 63.0], [265.149292, 46.0], [269.126312, 41.0], [271.030792, 150.0], [271.116699, 63.0], [283.262909, 38.0], [285.0448, 55.0], [290.069092, 55.0], [301.079712, 55.0], [311.222504, 88.0], [312.989502, 128.0], [325.145294, 87.0], [325.183014, 999.0], [326.001587, 76.0], [326.041504, 66.0], [326.186188, 62.0], [327.188904, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00189 PE 38:7 (delta mass: 829.5631 Da; putative annotation: N/A; putative formula: C52H67N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1590.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S10:scan:3354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333627", "EXTRACTSCAN": "12088", "SCANS": "12088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0041000900-2cfd8184a47aa3116e11"}, "peaks": [[140.0121, 37.0], [196.038101, 30.0], [229.196701, 21.0], [253.217499, 358.0], [254.2211, 12.0], [283.2435, 102.0], [303.234589, 10.0], [327.233704, 170.0], [450.262512, 33.0], [760.49353, 999.0], [761.496277, 80.0], [810.510315, 16.0], [1590.061401, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 566.1953 Da; putative annotation: N/A; putative formula: C35H26N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:7661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333628", "EXTRACTSCAN": "12089", "SCANS": "12089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mo-4900025000-f87fe898efce3492c8bd"}, "peaks": [[57.0345, 188.0], [57.352798, 29.0], [59.606998, 26.0], [65.003098, 32.0], [66.6661, 33.0], [69.477402, 179.0], [70.964302, 28.0], [72.149803, 28.0], [76.802299, 33.0], [76.805901, 45.0], [81.034302, 91.0], [83.013901, 228.0], [93.977501, 28.0], [107.014099, 72.0], [115.061501, 26.0], [123.045197, 283.0], [125.015198, 35.0], [125.024399, 727.0], [126.028397, 30.0], [151.003601, 285.0], [151.027298, 32.0], [165.020401, 74.0], [167.034805, 455.0], [167.490707, 30.0], [191.683701, 30.0], [230.867706, 44.0], [280.112701, 35.0], [308.352203, 37.0], [324.098297, 48.0], [351.084198, 34.0], [364.09671, 41.0], [373.991608, 33.0], [397.84259, 31.0], [523.176208, 52.0], [565.185425, 297.0], [566.191406, 123.0], [647.229919, 133.0], [648.230713, 68.0], [691.218994, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolone (delta mass: 139.9696 Da; putative annotation: N/A; putative formula: C2H5O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE60:scan:3928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333629", "EXTRACTSCAN": "12090", "SCANS": "12090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-d63e6f1690cab3f02d16"}, "peaks": [[57.975101, 224.0], [62.9636, 48.0], [65.9981, 26.0], [78.958801, 50.0], [94.936096, 34.0], [102.034798, 61.0], [144.045303, 999.0], [175.009506, 14.0], [176.017395, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 156.1152 Da; putative annotation: N/A; putative formula: C9H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:14460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333630", "EXTRACTSCAN": "12091", "SCANS": "12091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1490400000-a50d02c668ab19a7b45d"}, "peaks": [[51.045898, 10.0], [57.032799, 10.0], [59.0121, 41.0], [72.991302, 38.0], [75.349297, 12.0], [77.033501, 11.0], [77.0383, 13.0], [83.9431, 11.0], [91.017197, 30.0], [101.022903, 56.0], [104.323799, 11.0], [106.389503, 12.0], [110.974403, 14.0], [120.020302, 30.0], [121.021797, 10.0], [121.028503, 129.0], [127.111702, 198.0], [129.127106, 18.0], [134.035995, 38.0], [136.014801, 12.0], [160.0159, 19.0], [163.002502, 18.0], [172.053101, 14.0], [189.091705, 18.0], [197.190002, 17.0], [215.144806, 15.0], [217.122498, 16.0], [231.139008, 33.0], [259.133911, 235.0], [262.156189, 14.0], [277.144501, 999.0], [290.152191, 27.0], [346.283905, 14.0], [365.22879, 22.0], [389.270599, 43.0], [433.259308, 393.0], [433.31839, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 258.1104 Da; putative annotation: N/A; putative formula: C12H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:9124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333631", "EXTRACTSCAN": "12092", "SCANS": "12092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdi-2900000000-0265081306ff6ba216df"}, "peaks": [[50.568199, 32.0], [51.413399, 33.0], [57.350899, 35.0], [59.0131, 119.0], [61.240799, 49.0], [61.4655, 43.0], [64.614098, 36.0], [64.907501, 42.0], [66.945099, 38.0], [67.643501, 42.0], [68.147697, 38.0], [69.332901, 41.0], [82.7976, 46.0], [85.858398, 46.0], [88.020798, 50.0], [88.522499, 42.0], [89.024101, 49.0], [95.013702, 59.0], [107.013901, 61.0], [111.6129, 43.0], [112.033997, 58.0], [113.060799, 121.0], [123.008598, 258.0], [125.024399, 371.0], [127.076401, 150.0], [129.491104, 74.0], [137.061005, 80.0], [139.003494, 55.0], [142.853195, 42.0], [151.003601, 424.0], [152.007507, 74.0], [155.071503, 56.0], [168.006104, 74.0], [169.014099, 999.0], [170.017593, 80.0], [183.925293, 46.0], [203.108093, 175.0], [211.024704, 83.0], [284.876312, 45.0], [356.862, 50.0], [427.124115, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-7-methoxyquinoline-3-carbaldehyde (delta mass: 9.9871 Da; putative annotation: N/A; putative formula: C15H24N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_MBQ_CY:scan:1687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333632", "EXTRACTSCAN": "12093", "SCANS": "12093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-005e3869ac032690055c"}, "peaks": [[51.278999, 15.0], [58.3204, 16.0], [65.290497, 15.0], [73.8508, 20.0], [89.051804, 17.0], [103.918701, 18.0], [114.476997, 21.0], [136.039307, 85.0], [168.011597, 32.0], [168.994904, 20.0], [169.002502, 16.0], [169.019394, 999.0], [169.036499, 21.0], [179.003296, 68.0], [181.897293, 24.0], [183.253906, 18.0], [184.043198, 255.0], [194.027405, 146.0], [197.014496, 71.0], [212.038193, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 496.1937 Da; putative annotation: N/A; putative formula: C37H24N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:8470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333633", "EXTRACTSCAN": "12094", "SCANS": "12094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-2739000000-f209e069aaf57aee6073"}, "peaks": [[51.773499, 43.0], [53.733799, 39.0], [57.033901, 60.0], [58.6866, 39.0], [59.794498, 40.0], [82.468399, 41.0], [83.049896, 126.0], [83.140701, 50.0], [87.540199, 50.0], [91.912697, 66.0], [93.086403, 50.0], [109.029602, 96.0], [113.107803, 44.0], [115.418701, 54.0], [118.944199, 56.0], [120.041801, 44.0], [121.029404, 255.0], [128.886002, 49.0], [133.697098, 44.0], [142.132095, 46.0], [147.045197, 80.0], [165.055496, 842.0], [171.364807, 55.0], [179.071304, 370.0], [191.145294, 48.0], [205.086807, 654.0], [206.090698, 52.0], [211.389008, 54.0], [212.654297, 43.0], [224.101395, 45.0], [246.061905, 51.0], [291.406708, 48.0], [295.799988, 48.0], [327.123413, 957.0], [327.140503, 71.0], [328.127106, 231.0], [345.133789, 999.0], [346.138214, 163.0], [373.096405, 59.0], [477.17691, 198.0], [494.596191, 60.0], [687.416016, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 132.0423 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A5M_Neg_MS2_rep1:scan:523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333634", "EXTRACTSCAN": "12095", "SCANS": "12095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r2-5960000000-147dd2b53594b460d380"}, "peaks": [[59.013401, 999.0], [71.013298, 684.0], [73.028999, 236.0], [80.9645, 445.0], [85.028801, 329.0], [87.008102, 252.0], [89.023697, 482.0], [101.023598, 241.0], [109.028603, 157.0], [111.008102, 260.0], [111.044403, 111.0], [112.039597, 143.0], [113.023697, 224.0], [122.060402, 232.0], [123.044403, 140.0], [124.039803, 137.0], [125.023697, 156.0], [135.044403, 108.0], [136.075897, 153.0], [138.055496, 127.0], [143.034195, 154.0], [146.421906, 245.0], [146.430405, 336.0], [146.439606, 331.0], [146.447998, 258.0], [146.456207, 123.0], [150.055405, 113.0], [163.060593, 989.0], [163.076202, 124.0], [164.071106, 155.0], [164.106903, 131.0], [178.2771, 282.0], [189.091202, 152.0], [190.086304, 392.0], [191.081604, 146.0], [207.076096, 168.0], [207.112793, 325.0], [208.096695, 233.0], [233.079895, 121.0], [233.091705, 200.0], [233.127899, 122.0], [251.090195, 192.0], [251.102402, 681.0], [251.1259, 111.0], [277.082092, 161.0], [295.046387, 493.0], [295.092712, 910.0], [295.129486, 373.0], [295.153992, 122.0], [295.2276, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1170.3514 Da; putative annotation: N/A; putative formula: C66H58O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1349.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_F_NEG:scan:164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333635", "EXTRACTSCAN": "12096", "SCANS": "12096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ls-5934031230-bb4de3ad4fa7068c4fb2"}, "peaks": [[57.2029, 36.0], [59.014099, 67.0], [71.014099, 276.0], [71.969597, 35.0], [73.030098, 65.0], [76.921997, 39.0], [83.013802, 49.0], [85.030098, 78.0], [87.009102, 81.0], [89.024696, 401.0], [100.057198, 33.0], [101.024902, 352.0], [113.025101, 350.0], [119.035301, 212.0], [124.205803, 37.0], [125.025597, 189.0], [131.035202, 169.0], [140.512497, 42.0], [143.035706, 158.0], [154.957794, 35.0], [161.046295, 327.0], [179.056793, 539.0], [204.533493, 36.0], [221.067795, 779.0], [263.077789, 168.0], [305.086395, 49.0], [322.014008, 37.0], [323.098114, 119.0], [341.110107, 128.0], [383.120514, 999.0], [503.160889, 47.0], [527.166016, 97.0], [545.174316, 698.0], [564.131592, 42.0], [647.204712, 118.0], [665.223694, 83.0], [689.22052, 104.0], [707.227295, 575.0], [809.260193, 98.0], [851.278076, 84.0], [851.844177, 36.0], [869.282288, 628.0], [1031.327881, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 60.0702 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:6468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333636", "EXTRACTSCAN": "12097", "SCANS": "12097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9421300000-e354c9040d7f3d98d72c"}, "peaks": [[53.071201, 20.0], [57.0331, 39.0], [59.009102, 30.0], [59.012402, 515.0], [63.2061, 27.0], [64.532898, 23.0], [66.847198, 25.0], [71.012398, 198.0], [72.991501, 85.0], [73.028198, 31.0], [74.023201, 47.0], [75.007301, 484.0], [75.480598, 26.0], [78.957603, 33.0], [85.028, 264.0], [87.007103, 105.0], [89.022797, 229.0], [90.002602, 32.0], [95.012001, 43.0], [96.967697, 23.0], [99.007401, 30.0], [100.905197, 30.0], [101.023102, 56.0], [112.014702, 55.0], [113.022697, 358.0], [116.009804, 45.0], [119.033302, 47.0], [128.033096, 31.0], [130.085205, 35.0], [141.015198, 201.0], [154.994293, 77.0], [161.044098, 33.0], [175.023605, 40.0], [176.969299, 39.0], [179.054596, 58.0], [193.033493, 56.0], [194.980392, 104.0], [207.134903, 26.0], [221.565308, 38.0], [236.967194, 188.0], [236.993103, 256.0], [282.278107, 27.0], [318.996613, 31.0], [319.138214, 69.0], [320.05069, 30.0], [341.107086, 217.0], [343.072906, 28.0], [401.179291, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 283.0815 Da; putative annotation: N/A; putative formula: C12H17N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_BA12_01_3328:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333637", "EXTRACTSCAN": "12098", "SCANS": "12098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0950180000-acd373e9153866638d97"}, "peaks": [[101.0243, 44.0], [119.037201, 100.0], [145.032806, 15.0], [146.032303, 29.0], [149.043396, 35.0], [161.0457, 32.0], [163.041595, 269.0], [164.043198, 24.0], [165.020401, 72.0], [165.044907, 27.0], [171.031006, 32.0], [176.813599, 21.0], [176.852707, 22.0], [177.056305, 287.0], [179.058395, 61.0], [191.071396, 19.0], [195.067902, 91.0], [219.062698, 23.0], [221.047394, 565.0], [223.051605, 17.0], [231.070999, 17.0], [267.066589, 41.0], [269.121185, 19.0], [315.068298, 14.0], [341.092407, 15.0], [344.508087, 23.0], [359.114807, 15.0], [401.112396, 119.0], [402.107788, 20.0], [403.110291, 26.0], [565.15918, 999.0], [566.163391, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 2-[(2,3-dihydroxybenzoyl)amino]-3-hydroxypropanoate (delta mass: 550.1851 Da; putative annotation: N/A; putative formula: C41H27P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "804.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C8_GC8_01_3214:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333638", "EXTRACTSCAN": "12099", "SCANS": "12099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0590000000-75b6b1d747f5b1648aab"}, "peaks": [[120.043503, 379.0], [134.023193, 177.0], [146.021103, 66.0], [148.040497, 404.0], [178.052399, 132.0], [192.026199, 281.0], [204.021606, 85.0], [224.056503, 766.0], [234.421997, 64.0], [236.055496, 466.0], [236.481995, 43.0], [254.067505, 999.0], [781.735901, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methyl-1-(2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl)propyl)cyclohex-4-ene-1,3-dione (delta mass: 426.1964 Da; putative annotation: N/A; putative formula: C15H30N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_BE4_01_3270:scan:653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333639", "EXTRACTSCAN": "12100", "SCANS": "12100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0941301000-7ad2c2bd4c4cbe102e13"}, "peaks": [[125.022797, 66.0], [151.076599, 83.0], [191.080093, 18.0], [195.066101, 999.0], [207.065506, 355.0], [249.112198, 120.0], [261.117188, 53.0], [355.124695, 110.0], [367.110809, 29.0], [413.201294, 286.0], [414.213287, 19.0], [425.188507, 40.0], [431.214294, 48.0], [578.99292, 13.0], [621.275818, 136.0], [621.521118, 28.0], [625.098022, 21.0], [675.309021, 11.0], [798.623474, 13.0], [857.41803, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 426.0856 Da; putative annotation: N/A; putative formula: C16H20N4O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_RE4_01_2993:scan:203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333640", "EXTRACTSCAN": "12101", "SCANS": "12101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-789e26535239d883b6fd"}, "peaks": [[115.004601, 46.0], [133.015396, 290.0], [134.038193, 236.0], [149.061798, 56.0], [178.026901, 21.0], [193.051407, 999.0], [309.061096, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 786.3719 Da; putative annotation: N/A; putative formula: C38H55N6O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:7080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333641", "EXTRACTSCAN": "12102", "SCANS": "12102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-6911103410-590683352bf38a9a32a3"}, "peaks": [[71.0131, 803.0], [73.028603, 367.0], [73.352097, 111.0], [79.344902, 121.0], [85.028702, 401.0], [87.008003, 200.0], [88.292198, 127.0], [89.023499, 559.0], [99.008003, 160.0], [101.023697, 842.0], [105.877998, 117.0], [109.167702, 114.0], [113.023697, 999.0], [119.034401, 232.0], [124.0159, 422.0], [125.023598, 386.0], [143.0345, 272.0], [161.044907, 290.0], [169.739395, 135.0], [203.680695, 119.0], [240.215607, 128.0], [265.747314, 148.0], [280.417908, 131.0], [284.589813, 145.0], [303.493408, 135.0], [303.510406, 184.0], [307.07901, 141.0], [408.418091, 163.0], [441.588409, 134.0], [442.679688, 133.0], [467.302887, 277.0], [611.343628, 688.0], [629.354614, 593.0], [676.517273, 153.0], [699.347595, 171.0], [739.392883, 362.0], [757.400696, 770.0], [775.415527, 290.0], [797.922729, 141.0], [799.411011, 238.0], [817.424683, 529.0], [857.673584, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 644.3417 Da; putative annotation: N/A; putative formula: C43H49O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333642", "EXTRACTSCAN": "12103", "SCANS": "12103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-6910000000-ed7939e409044734ab59"}, "peaks": [[58.911999, 51.0], [59.012798, 622.0], [59.642101, 51.0], [68.255203, 51.0], [71.001999, 61.0], [71.012802, 297.0], [73.028397, 190.0], [76.257004, 52.0], [83.012802, 82.0], [85.028702, 65.0], [86.920502, 61.0], [89.0233, 370.0], [91.0755, 56.0], [97.533401, 64.0], [101.0233, 999.0], [102.930397, 51.0], [103.039101, 75.0], [106.185997, 55.0], [113.023201, 299.0], [114.625801, 53.0], [115.039001, 97.0], [119.033997, 272.0], [131.034302, 89.0], [138.016006, 59.0], [138.146606, 54.0], [143.033905, 240.0], [161.044495, 229.0], [162.824707, 54.0], [163.060196, 156.0], [179.054901, 52.0], [180.713593, 56.0], [205.070694, 169.0], [237.611603, 65.0], [247.081604, 68.0], [271.381989, 65.0], [355.774689, 59.0], [440.709595, 63.0], [459.200287, 61.0], [499.376007, 62.0], [757.21051, 61.0], [823.389282, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 116.0469 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43LM_BESC-388-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run53:scan:2505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333643", "EXTRACTSCAN": "12104", "SCANS": "12104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-7940000000-ec4b9d206a68ae580d64"}, "peaks": [[51.803902, 153.0], [54.990398, 161.0], [59.013199, 266.0], [71.013298, 707.0], [79.362297, 166.0], [85.029404, 501.0], [85.396797, 187.0], [86.898903, 170.0], [89.024002, 999.0], [89.169098, 169.0], [101.024399, 772.0], [111.008904, 430.0], [113.0242, 562.0], [115.039902, 335.0], [117.101402, 184.0], [119.034897, 505.0], [131.035202, 297.0], [143.034698, 200.0], [147.952103, 205.0], [161.045502, 583.0], [179.056198, 302.0], [201.360703, 194.0], [221.066895, 908.0], [294.992706, 452.0], [295.104187, 220.0], [295.140015, 543.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 56.0205 Da; putative annotation: N/A; putative formula: C3H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-4-449-3a-S_IR02__101:scan:2936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333644", "EXTRACTSCAN": "12105", "SCANS": "12105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-9500080000-b4632172649f152e910a"}, "peaks": [[51.176498, 61.0], [53.827999, 71.0], [59.012402, 798.0], [70.316803, 82.0], [71.012497, 576.0], [72.991699, 95.0], [73.028099, 270.0], [73.923599, 70.0], [74.880501, 73.0], [81.468102, 68.0], [83.012497, 150.0], [85.027901, 158.0], [87.006798, 93.0], [89.023102, 172.0], [99.007301, 83.0], [101.023003, 521.0], [108.844002, 91.0], [113.023003, 592.0], [125.023499, 137.0], [131.0336, 90.0], [143.034103, 98.0], [149.044403, 130.0], [161.296005, 75.0], [167.252106, 81.0], [200.683701, 79.0], [201.237305, 83.0], [501.234985, 694.0], [539.206421, 94.0], [543.185425, 749.0], [543.260498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 298.2141 Da; putative annotation: N/A; putative formula: C17H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:2670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333645", "EXTRACTSCAN": "12106", "SCANS": "12106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-6901000000-b2b0b9b4f2afa3d18661"}, "peaks": [[71.012299, 307.0], [72.9916, 542.0], [72.995399, 50.0], [73.028099, 156.0], [79.424896, 28.0], [81.921898, 30.0], [83.0121, 29.0], [85.028, 329.0], [87.115303, 26.0], [89.022903, 226.0], [90.163597, 28.0], [95.012398, 87.0], [99.007202, 31.0], [101.022903, 190.0], [103.002197, 245.0], [109.962601, 32.0], [113.023003, 540.0], [129.018005, 52.0], [131.033707, 192.0], [133.012894, 74.0], [152.995193, 29.0], [163.024399, 37.0], [175.0242, 58.0], [193.0345, 999.0], [263.451599, 31.0], [335.134094, 75.0], [349.150208, 140.0], [366.981995, 85.0], [395.680298, 35.0], [462.871185, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 61.9037 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_30_PJ52:scan:22467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333646", "EXTRACTSCAN": "12107", "SCANS": "12107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-cae73c3d056bcf93dbdd"}, "peaks": [[52.054699, 172.0], [52.055199, 269.0], [52.055698, 309.0], [52.056099, 274.0], [52.056599, 182.0], [52.770901, 215.0], [52.7714, 272.0], [52.771801, 234.0], [52.9907, 217.0], [52.9911, 245.0], [52.9916, 217.0], [62.981899, 235.0], [62.982498, 269.0], [62.983101, 219.0], [71.8274, 218.0], [71.828102, 264.0], [71.828903, 227.0], [94.188599, 182.0], [94.189697, 263.0], [94.190804, 274.0], [94.191902, 210.0], [98.008301, 199.0], [98.009499, 298.0], [98.010696, 307.0], [98.011803, 218.0], [120.009499, 235.0], [120.011101, 287.0], [120.012703, 262.0], [120.014198, 175.0], [129.934692, 258.0], [129.936493, 293.0], [129.938293, 229.0], [168.548492, 251.0], [168.551102, 319.0], [168.553802, 291.0], [168.556396, 185.0], [170.0215, 265.0], [170.024094, 300.0], [170.026794, 242.0], [175.936798, 239.0], [175.939606, 410.0], [175.942398, 460.0], [175.945206, 348.0], [175.947998, 164.0], [187.934998, 366.0], [187.938095, 699.0], [187.941193, 999.0], [187.944305, 866.0], [187.947403, 519.0], [187.9505, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 296.1103 Da; putative annotation: N/A; putative formula: C9H8N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:5670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333647", "EXTRACTSCAN": "12108", "SCANS": "12108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5820900000-18ee1370b69339f74063"}, "peaks": [[59.013199, 91.0], [71.013397, 132.0], [72.992599, 13.0], [73.0289, 13.0], [85.029198, 22.0], [87.008499, 27.0], [89.0242, 254.0], [95.013496, 10.0], [101.024399, 188.0], [113.024399, 80.0], [119.035004, 131.0], [125.0242, 11.0], [131.035004, 22.0], [143.034897, 34.0], [161.045593, 58.0], [179.056107, 408.0], [221.066696, 191.0], [281.087585, 23.0], [295.103302, 20.0], [341.108795, 25.0], [475.167114, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Folipastatin (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:3357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333648", "EXTRACTSCAN": "12109", "SCANS": "12109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-c07ffb406f878d3101bc"}, "peaks": [[173.059692, 11.0], [174.9552, 66.0], [175.0755, 42.0], [176.083694, 11.0], [177.091202, 68.0], [203.070694, 20.0], [229.086807, 47.0], [242.942505, 13.0], [265.0867, 17.0], [280.110199, 28.0], [291.103485, 10.0], [291.174988, 17.0], [293.117706, 16.0], [305.118011, 40.0], [307.169006, 16.0], [311.170013, 11.0], [319.132507, 16.0], [320.14151, 82.0], [322.119812, 13.0], [323.128693, 495.0], [334.157501, 19.0], [335.165314, 445.0], [379.154999, 999.0], [401.136597, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 130.0473 Da; putative annotation: N/A; putative formula: C6H12O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:2164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333649", "EXTRACTSCAN": "12110", "SCANS": "12110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8910000000-6b2676fdffe496e51d2b"}, "peaks": [[55.017399, 44.0], [57.033199, 53.0], [57.055401, 14.0], [59.012402, 399.0], [64.062698, 12.0], [69.033203, 28.0], [71.012398, 999.0], [72.015701, 64.0], [72.9916, 19.0], [73.028099, 302.0], [81.032997, 16.0], [83.012497, 124.0], [85.028, 434.0], [86.031403, 42.0], [87.007401, 87.0], [87.044197, 23.0], [89.023003, 415.0], [90.026299, 21.0], [93.654099, 15.0], [95.012497, 39.0], [97.028099, 54.0], [99.007401, 118.0], [101.023102, 665.0], [102.026398, 60.0], [113.023102, 461.0], [113.030403, 29.0], [114.026497, 41.0], [119.033798, 117.0], [121.328003, 16.0], [125.023201, 63.0], [131.033798, 254.0], [132.037003, 25.0], [143.033798, 150.0], [147.044098, 478.0], [148.047195, 210.0], [149.049393, 50.0], [159.028198, 42.0], [161.044495, 506.0], [162.048096, 74.0], [179.055298, 141.0], [221.066193, 425.0], [222.069504, 77.0], [323.0979, 120.0], [324.101288, 31.0], [345.258087, 15.0], [383.117615, 129.0], [384.121307, 42.0], [385.120087, 23.0], [455.349487, 16.0], [485.152588, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 130.0632 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-SA3-CC:scan:4539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333650", "EXTRACTSCAN": "12111", "SCANS": "12111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9503000000-85b7d71ca148e3010e2d"}, "peaks": [[58.604198, 63.0], [59.012299, 999.0], [71.012199, 315.0], [79.364899, 65.0], [85.028, 88.0], [88.578903, 61.0], [89.023003, 596.0], [92.107002, 74.0], [92.111702, 117.0], [92.5998, 56.0], [101.023003, 473.0], [113.022903, 256.0], [119.033699, 265.0], [129.054504, 261.0], [146.081299, 117.0], [161.044403, 90.0], [187.308105, 65.0], [219.112595, 66.0], [296.621185, 61.0], [309.119507, 817.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 119.9495 Da; putative annotation: N/A; putative formula: C6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.969000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333651", "EXTRACTSCAN": "12112", "SCANS": "12112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-2900000000-5f3fa527eaadb18a0699"}, "peaks": [[57.0331, 50.0], [59.012199, 14.0], [61.9869, 145.0], [85.028099, 227.0], [87.007401, 326.0], [92.179001, 28.0], [96.958702, 44.0], [98.153099, 19.0], [111.001404, 13.0], [111.007401, 999.0], [112.010902, 57.0], [118.964996, 84.0], [129.018204, 47.0], [132.980896, 32.0], [146.960098, 304.0], [160.975998, 54.0], [173.008499, 47.0], [174.000793, 31.0], [174.944199, 18.0], [174.9552, 753.0], [191.018906, 954.0], [192.022293, 58.0], [204.974701, 23.0], [242.410599, 23.0], [242.943695, 36.0], [309.446503, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 126.0316 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333652", "EXTRACTSCAN": "12113", "SCANS": "12113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9300000000-3e85df72ae1ac271db6b"}, "peaks": [[53.329399, 251.0], [59.012402, 999.0], [62.218899, 237.0], [69.231201, 268.0], [70.893898, 391.0], [70.897102, 251.0], [71.012299, 620.0], [76.848801, 273.0], [85.028099, 269.0], [86.884003, 270.0], [89.022903, 448.0], [96.778999, 334.0], [101.022903, 366.0], [110.094299, 237.0], [119.366203, 225.0], [125.022697, 311.0], [127.660004, 225.0], [149.346497, 261.0], [212.466293, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 358.1104 Da; putative annotation: N/A; putative formula: C25H14N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:8475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333653", "EXTRACTSCAN": "12114", "SCANS": "12114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-8971000000-529a78731547875d955e"}, "peaks": [[56.3246, 82.0], [59.0131, 126.0], [61.324501, 86.0], [62.114101, 83.0], [63.774502, 85.0], [65.925797, 96.0], [71.503799, 98.0], [83.049797, 372.0], [83.973198, 86.0], [89.024002, 162.0], [91.635399, 97.0], [91.9142, 191.0], [95.013397, 102.0], [107.298302, 90.0], [121.029503, 112.0], [166.983597, 96.0], [169.014206, 235.0], [189.091995, 999.0], [190.096207, 118.0], [190.188004, 109.0], [205.086899, 148.0], [227.057098, 105.0], [236.083405, 97.0], [262.876007, 97.0], [295.133392, 824.0], [296.136902, 164.0], [311.128906, 264.0], [317.537689, 98.0], [420.338013, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 356.1099 Da; putative annotation: N/A; putative formula: C21H16N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:11542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333654", "EXTRACTSCAN": "12115", "SCANS": "12115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-2920000000-2e308deabbc2190a31ab"}, "peaks": [[52.5033, 20.0], [59.0131, 54.0], [65.0923, 20.0], [65.325897, 22.0], [70.651802, 23.0], [71.013397, 34.0], [82.183502, 22.0], [83.049797, 378.0], [83.7938, 25.0], [88.794998, 29.0], [89.024101, 47.0], [91.912804, 29.0], [100.285103, 20.0], [101.0243, 68.0], [112.729401, 22.0], [112.873703, 28.0], [112.985703, 33.0], [113.024498, 60.0], [119.035103, 42.0], [122.238602, 20.0], [126.963501, 24.0], [133.065796, 31.0], [147.045197, 568.0], [148.048798, 72.0], [161.060898, 508.0], [162.063995, 41.0], [174.955994, 36.0], [189.055695, 187.0], [189.092102, 999.0], [190.095398, 128.0], [244.883408, 23.0], [295.133698, 659.0], [296.13739, 134.0], [301.410309, 24.0], [349.888702, 25.0], [427.658691, 29.0], [500.262604, 25.0], [554.054626, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 166.0019 Da; putative annotation: N/A; putative formula: C7H6N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_pool_2:scan:513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333655", "EXTRACTSCAN": "12116", "SCANS": "12116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-e4223d887a66c6b6438d"}, "peaks": [[99.007599, 16.0], [103.038902, 73.0], [134.036301, 186.0], [149.059799, 96.0], [160.015594, 18.0], [175.039001, 307.0], [176.042404, 18.0], [182.996094, 10.0], [193.049698, 999.0], [193.093399, 12.0], [194.052994, 55.0], [229.049896, 11.0], [244.073303, 21.0], [279.086914, 105.0], [359.043488, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 272.1257 Da; putative annotation: N/A; putative formula: C13H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333656", "EXTRACTSCAN": "12117", "SCANS": "12117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9510000000-f9dbb874ae550dab59b7"}, "peaks": [[54.306301, 15.0], [59.013901, 999.0], [62.794399, 14.0], [68.551903, 14.0], [68.995499, 28.0], [69.034599, 23.0], [71.013901, 391.0], [72.993103, 19.0], [73.029602, 394.0], [73.167198, 21.0], [83.013702, 35.0], [84.022598, 14.0], [85.029602, 164.0], [86.0009, 44.0], [87.009003, 146.0], [87.045197, 35.0], [89.024498, 306.0], [91.459297, 97.0], [91.953796, 15.0], [97.0299, 16.0], [101.024399, 434.0], [103.0401, 173.0], [106.480301, 16.0], [112.985298, 19.0], [113.024597, 64.0], [115.040001, 87.0], [119.035103, 144.0], [125.0242, 42.0], [127.040604, 19.0], [131.035004, 73.0], [136.6483, 17.0], [143.035004, 126.0], [145.050903, 47.0], [163.061401, 365.0], [179.057007, 35.0], [201.584702, 18.0], [205.071899, 360.0], [267.7966, 19.0], [407.192291, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 88.017 Da; putative annotation: N/A; putative formula: C4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:4946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333657", "EXTRACTSCAN": "12118", "SCANS": "12118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6910000000-293e1c5cf7f112eaf486"}, "peaks": [[41.003601, 89.0], [43.0229, 76.0], [59.009998, 267.0], [69.0327, 76.0], [71.014297, 89.0], [73.027397, 178.0], [81.028503, 76.0], [83.015297, 89.0], [85.000198, 89.0], [87.005997, 999.0], [89.0205, 516.0], [91.004501, 76.0], [95.0093, 89.0], [96.737701, 76.0], [97.029503, 178.0], [98.207001, 76.0], [101.022102, 789.0], [101.267998, 76.0], [104.496597, 76.0], [107.036003, 76.0], [112.0158, 76.0], [113.023499, 267.0], [115.044998, 89.0], [117.9375, 76.0], [119.035896, 267.0], [125.026497, 178.0], [127.084, 76.0], [131.037003, 76.0], [143.0289, 356.0], [143.506607, 76.0], [149.044006, 76.0], [160.559799, 76.0], [161.044495, 444.0], [171.028702, 76.0], [179.049301, 591.0], [185.647598, 76.0], [195.031097, 76.0], [207.055603, 76.0], [221.064407, 178.0], [232.995804, 76.0], [263.083588, 89.0], [266.263885, 76.0], [321.081085, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 211.0274 Da; putative annotation: N/A; putative formula: C5H5N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:3418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333658", "EXTRACTSCAN": "12119", "SCANS": "12119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-9531000000-70d09e4647b6707c60c8"}, "peaks": [[34.966999, 638.0], [44.9958, 128.0], [55.015701, 109.0], [59.012501, 255.0], [60.0121, 109.0], [60.9981, 109.0], [61.9856, 999.0], [65.601898, 109.0], [69.034302, 128.0], [71.013496, 255.0], [73.025497, 109.0], [85.022697, 128.0], [89.023697, 383.0], [101.022697, 383.0], [113.025703, 255.0], [118.670502, 109.0], [119.041298, 128.0], [125.024101, 109.0], [129.023407, 128.0], [131.026596, 128.0], [147.023895, 109.0], [161.054504, 128.0], [179.061798, 510.0], [194.069901, 109.0], [203.054199, 109.0], [207.042801, 109.0], [217.0121, 109.0], [220.059906, 109.0], [220.387299, 109.0], [221.070099, 128.0], [222.030197, 109.0], [245.066299, 109.0], [263.071686, 109.0], [270.042206, 128.0], [284.043488, 109.0], [291.068909, 128.0], [298.029785, 109.0], [317.136688, 109.0], [345.063293, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 11.9909 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333659", "EXTRACTSCAN": "12120", "SCANS": "12120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-8544b9d29190041c5e07"}, "peaks": [[96.953201, 11.0], [183.011505, 36.0], [184.022507, 15.0], [325.18219, 999.0], [337.187286, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VIII (delta mass: 20.0062 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_F6:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333660", "EXTRACTSCAN": "12121", "SCANS": "12121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6590230000-54295680008955ccb26f"}, "peaks": [[59.0131, 128.0], [71.013298, 281.0], [73.028999, 86.0], [78.864799, 63.0], [89.0242, 127.0], [97.029198, 92.0], [101.0243, 228.0], [113.024002, 86.0], [125.097397, 89.0], [144.705505, 69.0], [173.078506, 77.0], [193.921005, 77.0], [205.789001, 76.0], [299.165405, 999.0], [457.464294, 79.0], [461.218597, 137.0], [464.302399, 79.0], [593.258423, 317.0], [598.147827, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 26.0154 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333661", "EXTRACTSCAN": "12122", "SCANS": "12122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9510000000-f853043df287ae034b03"}, "peaks": [[54.425999, 22.0], [55.018101, 80.0], [57.033699, 61.0], [59.0131, 999.0], [59.016102, 38.0], [67.814697, 21.0], [69.033501, 27.0], [71.0131, 374.0], [72.992699, 37.0], [73.0289, 268.0], [83.013199, 99.0], [84.696297, 27.0], [85.028999, 324.0], [89.023903, 97.0], [97.029198, 48.0], [98.9711, 30.0], [99.008202, 25.0], [101.0242, 649.0], [113.024101, 154.0], [115.0401, 61.0], [131.993195, 27.0], [161.045197, 41.0], [163.061203, 364.0], [165.076294, 46.0], [170.011505, 36.0], [179.427902, 25.0], [181.071899, 40.0], [187.079895, 212.0], [189.056107, 27.0], [190.126801, 28.0], [207.069199, 63.0], [207.087402, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 412.0632 Da; putative annotation: N/A; putative formula: C15H20N6S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333662", "EXTRACTSCAN": "12123", "SCANS": "12123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-7957020000-ff689b8bab705ec44172"}, "peaks": [[51.9571, 161.0], [53.178299, 153.0], [59.013199, 218.0], [59.2346, 149.0], [60.234699, 166.0], [66.822304, 181.0], [80.206398, 174.0], [90.246498, 174.0], [94.3181, 174.0], [109.871597, 188.0], [121.029503, 289.0], [140.489197, 183.0], [143.509094, 199.0], [150.8918, 187.0], [156.324203, 181.0], [164.740799, 196.0], [168.369598, 176.0], [179.258301, 179.0], [185.301697, 177.0], [205.087006, 518.0], [274.735687, 200.0], [278.2341, 198.0], [299.46701, 191.0], [327.124115, 999.0], [336.999115, 386.0], [352.911713, 225.0], [455.176605, 200.0], [542.084229, 232.0], [589.135193, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-5-carboxamide (delta mass: 251.1376 Da; putative annotation: N/A; putative formula: C11H17N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086092:190312JSH01-10ml_neg_MS2:scan:6324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333663", "EXTRACTSCAN": "12124", "SCANS": "12124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-3900000000-b4e45e0f46ca7b3cd5c5"}, "peaks": [[56.553101, 116.0], [58.120602, 104.0], [69.452698, 121.0], [70.711403, 136.0], [73.011002, 102.0], [73.386002, 116.0], [91.2584, 119.0], [104.351501, 116.0], [115.573799, 152.0], [116.049599, 169.0], [141.045105, 469.0], [159.055801, 999.0], [168.955994, 117.0], [193.1866, 116.0], [274.867188, 128.0], [362.362488, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (S)-2-(Naphthalen-2-yloxy)propanoic acid (delta mass: 60.0334 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL32:scan:1919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333664", "EXTRACTSCAN": "12125", "SCANS": "12125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g29-0690000000-3acf43c6515e39328e79"}, "peaks": [[59.0144, 48.0], [71.023697, 85.0], [91.054199, 44.0], [103.057602, 55.0], [111.019997, 90.0], [124.027397, 576.0], [124.036499, 52.0], [127.051102, 114.0], [131.0504, 36.0], [139.051804, 128.0], [140.060303, 128.0], [148.076996, 57.0], [158.060806, 175.0], [160.077301, 98.0], [166.037796, 120.0], [170.096695, 101.0], [186.094803, 148.0], [188.109604, 96.0], [197.069107, 109.0], [203.082703, 729.0], [213.104095, 68.0], [214.094604, 23.0], [215.080002, 597.0], [231.112106, 271.0], [232.095795, 71.0], [245.116302, 73.0], [257.094391, 50.0], [275.103912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 146.0215 Da; putative annotation: N/A; putative formula: C5H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:1088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333665", "EXTRACTSCAN": "12126", "SCANS": "12126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-1900000000-5a1374a11ef59daaddb3"}, "peaks": [[59.013802, 24.0], [65.039597, 114.0], [72.992996, 20.0], [75.008698, 188.0], [89.0243, 23.0], [91.018898, 95.0], [93.034599, 306.0], [95.050301, 18.0], [99.008904, 24.0], [101.024399, 26.0], [108.021698, 70.0], [109.029503, 360.0], [117.019402, 20.0], [119.050201, 15.0], [121.029602, 455.0], [122.0373, 24.0], [123.045197, 175.0], [133.0298, 17.0], [134.037506, 29.0], [135.008804, 80.0], [135.029999, 315.0], [135.045197, 41.0], [137.024506, 697.0], [139.040207, 316.0], [147.045395, 15.0], [147.914001, 19.0], [147.923401, 20.0], [147.933304, 13.0], [149.024506, 374.0], [149.060806, 28.0], [151.0401, 71.0], [153.019501, 24.0], [163.003799, 89.0], [163.039902, 22.0], [165.019394, 999.0], [167.035004, 19.0], [177.056, 12.0], [179.035004, 158.0], [181.050797, 21.0], [183.029999, 15.0], [193.014297, 84.0], [202.078796, 264.0], [202.095703, 49.0], [202.1008, 36.0], [221.045898, 13.0], [223.025101, 19.0], [235.024796, 22.0], [239.056, 15.0], [282.988586, 12.0], [283.046295, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309359 Coumaroyl Hexoside (isomer of 690, 691) (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1043:scan:1339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333666", "EXTRACTSCAN": "12127", "SCANS": "12127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0902000000-0a27840cf8ad60a2c2c6"}, "peaks": [[71.013702, 14.0], [89.024399, 15.0], [117.034698, 162.0], [119.050301, 53.0], [145.029495, 999.0], [145.036194, 18.0], [145.039795, 19.0], [149.024506, 21.0], [150.032303, 15.0], [162.032303, 31.0], [163.0401, 87.0], [177.055801, 53.0], [187.0401, 33.0], [202.078796, 67.0], [202.095901, 17.0], [205.050705, 11.0], [265.072113, 11.0], [325.092987, 308.0], [345.134705, 18.0], [347.1716, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-one (delta mass: 203.064 Da; putative annotation: N/A; putative formula: C7H14N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ84_neg_1:scan:655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333667", "EXTRACTSCAN": "12128", "SCANS": "12128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2292200000-7642b473bc01a4eafc5a"}, "peaks": [[57.033298, 38.0], [59.013, 37.0], [63.873901, 31.0], [72.992203, 38.0], [80.964203, 51.0], [82.6642, 30.0], [85.028999, 46.0], [96.959602, 35.0], [110.817398, 32.0], [111.0438, 34.0], [133.4729, 33.0], [138.054993, 59.0], [163.075302, 32.0], [174.066696, 58.0], [184.0513, 68.0], [199.111893, 31.0], [202.061996, 999.0], [223.993896, 42.0], [224.015396, 60.0], [299.456696, 33.0], [312.457214, 39.0], [317.107788, 63.0], [317.148193, 50.0], [343.134003, 39.0], [361.096893, 71.0], [361.142487, 82.0], [405.079987, 68.0], [405.135193, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 674.3526 Da; putative annotation: N/A; putative formula: C44H51O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.409000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D6_499:scan:1896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333668", "EXTRACTSCAN": "12129", "SCANS": "12129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9510000110-94928c7da6331cbd09ac"}, "peaks": [[59.013302, 999.0], [61.508099, 175.0], [70.705498, 152.0], [71.013298, 581.0], [85.029198, 242.0], [89.0242, 566.0], [101.0243, 528.0], [113.024101, 433.0], [119.035202, 284.0], [141.027802, 194.0], [179.055496, 229.0], [221.0672, 302.0], [274.797607, 202.0], [406.842987, 171.0], [585.963684, 198.0], [714.392578, 196.0], [775.023987, 241.0], [833.401611, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 921.5849 Da; putative annotation: N/A; putative formula: C47H80N13PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1100.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:5495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333669", "EXTRACTSCAN": "12130", "SCANS": "12130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9682020000-de487d8c3a2ef47d9c27"}, "peaks": [[59.014198, 355.0], [64.609299, 112.0], [71.014198, 326.0], [72.283897, 126.0], [83.014, 123.0], [89.024803, 693.0], [92.134697, 125.0], [101.024498, 605.0], [113.025101, 356.0], [125.0252, 286.0], [161.046295, 240.0], [277.217712, 999.0], [278.221802, 691.0], [279.226105, 290.0], [397.136902, 121.0], [398.140198, 172.0], [398.362488, 126.0], [399.141693, 179.0], [559.191711, 154.0], [560.196899, 204.0], [561.201721, 238.0], [1073.948608, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 204.0643 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098416_n:scan:158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333670", "EXTRACTSCAN": "12131", "SCANS": "12131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9861000000-79542d9c6fa294d7d928"}, "peaks": [[57.0331, 121.0], [59.012402, 550.0], [59.0154, 54.0], [69.032898, 41.0], [71.012398, 332.0], [72.991501, 62.0], [73.028198, 68.0], [75.007301, 82.0], [77.918602, 31.0], [78.957497, 79.0], [83.012497, 41.0], [83.029701, 40.0], [85.028099, 231.0], [87.007401, 113.0], [89.023003, 519.0], [96.958603, 151.0], [96.9683, 238.0], [97.028297, 67.0], [99.007401, 72.0], [99.0438, 274.0], [101.023003, 473.0], [109.028503, 43.0], [110.8843, 33.0], [111.007599, 34.0], [113.023003, 288.0], [119.0336, 156.0], [125.0233, 66.0], [126.903702, 291.0], [129.018295, 105.0], [131.033905, 229.0], [139.038498, 34.0], [143.033798, 104.0], [151.039398, 48.0], [161.044601, 713.0], [167.020203, 178.0], [179.056595, 55.0], [203.055893, 105.0], [221.066299, 999.0], [239.077194, 803.0], [239.880295, 40.0], [251.671494, 40.0], [258.988312, 38.0], [263.078705, 44.0], [281.087494, 84.0], [301.072998, 36.0], [310.287109, 40.0], [364.901398, 71.0], [383.121887, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 146.0581 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_M_Neg_MS2_rep1:scan:270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333671", "EXTRACTSCAN": "12132", "SCANS": "12132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-9870000000-d886655f254c39aa8f2a"}, "peaks": [[59.013199, 541.0], [69.214798, 100.0], [71.013496, 418.0], [72.992699, 36.0], [73.029198, 111.0], [78.958801, 85.0], [80.964996, 204.0], [83.013603, 47.0], [85.029404, 234.0], [87.008698, 166.0], [89.0243, 834.0], [96.960197, 92.0], [96.969704, 72.0], [99.008904, 80.0], [101.024597, 248.0], [109.029701, 67.0], [111.008904, 80.0], [112.040398, 85.0], [113.024597, 325.0], [124.040398, 86.0], [131.035004, 215.0], [140.0354, 363.0], [143.035004, 80.0], [149.045593, 110.0], [155.035095, 38.0], [163.0401, 46.0], [163.061203, 999.0], [163.076401, 40.0], [164.1082, 93.0], [189.055801, 86.0], [190.087799, 44.0], [207.066193, 45.0], [207.113907, 136.0], [208.061996, 42.0], [208.098007, 43.0], [233.0457, 42.0], [233.093094, 136.0], [251.056, 118.0], [251.067993, 42.0], [251.092697, 41.0], [251.103806, 269.0], [251.139694, 44.0], [277.083588, 45.0], [295.012512, 78.0], [295.047394, 237.0], [295.058685, 39.0], [295.065613, 45.0], [295.091095, 226.0], [295.103485, 831.0], [295.128998, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Allantoic acid (delta mass: 84.9727 Da; putative annotation: N/A; putative formula: CH-1N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD57_B_Sphingomonas_sp_URHD0057______Run98:scan:4173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333672", "EXTRACTSCAN": "12133", "SCANS": "12133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-6a7fd97a7562838c21c3"}, "peaks": [[53.2187, 23.0], [61.9869, 175.0], [63.447201, 24.0], [67.458199, 26.0], [69.175499, 28.0], [72.007896, 39.0], [79.438797, 26.0], [88.948799, 26.0], [89.034302, 248.0], [115.013496, 65.0], [126.974998, 247.0], [132.030304, 33.0], [132.040298, 999.0], [175.046005, 201.0], [199.992004, 193.0], [259.935089, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 224.6639 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000785:scan:2623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333673", "EXTRACTSCAN": "12134", "SCANS": "12134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5619100000-3b04f02c22e3d387670f"}, "peaks": [[59.012402, 333.0], [61.016602, 13.0], [61.9869, 134.0], [71.012398, 72.0], [86.023201, 11.0], [87.0075, 14.0], [89.022903, 200.0], [90.026398, 27.0], [91.027199, 43.0], [101.023003, 69.0], [102.026299, 13.0], [103.027199, 14.0], [113.0233, 50.0], [114.026604, 12.0], [119.033501, 87.0], [120.037003, 20.0], [121.028, 79.0], [121.037903, 35.0], [123.0438, 80.0], [131.0336, 14.0], [143.034103, 40.0], [145.038498, 14.0], [149.044601, 19.0], [161.044907, 40.0], [162.047897, 17.0], [163.048996, 21.0], [179.055695, 200.0], [180.058701, 74.0], [181.059601, 155.0], [245.190399, 11.0], [267.232391, 17.0], [279.232391, 57.0], [281.247589, 62.0], [282.243713, 23.0], [283.264801, 26.0], [299.201111, 19.0], [312.25351, 15.0], [341.108307, 169.0], [342.111511, 122.0], [343.112915, 999.0], [344.115509, 100.0], [359.259613, 26.0], [403.19339, 22.0], [403.247009, 70.0], [403.287811, 13.0], [403.324005, 20.0], [403.357391, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 328.2411 Da; putative annotation: N/A; putative formula: C22H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333674", "EXTRACTSCAN": "12135", "SCANS": "12135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-4498001000-76725d49674cd31d0f9f"}, "peaks": [[59.012402, 288.0], [61.9869, 45.0], [71.012398, 57.0], [84.988998, 86.0], [89.022903, 157.0], [91.020599, 180.0], [97.714897, 93.0], [98.2416, 25.0], [103.0019, 98.0], [103.038597, 50.0], [113.119102, 26.0], [119.033501, 102.0], [125.095703, 28.0], [143.033997, 40.0], [152.994293, 105.0], [161.0439, 44.0], [165.040207, 136.0], [179.055801, 245.0], [187.097107, 55.0], [212.979294, 76.0], [242.175797, 57.0], [255.231903, 141.0], [269.249207, 39.0], [279.232086, 96.0], [281.248413, 192.0], [282.252686, 52.0], [283.265411, 961.0], [284.267303, 217.0], [293.179413, 54.0], [303.232086, 118.0], [325.183899, 100.0], [327.178711, 27.0], [327.232086, 28.0], [331.263794, 187.0], [332.266815, 29.0], [339.200989, 118.0], [341.10849, 999.0], [363.091095, 135.0], [386.291687, 49.0], [389.304993, 33.0], [423.109894, 30.0], [445.092804, 143.0], [445.413605, 25.0], [527.095886, 40.0], [591.417297, 26.0], [608.596924, 36.0], [620.957825, 25.0], [669.06842, 164.0], [669.405212, 39.0], [669.454529, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 71.965 Da; putative annotation: N/A; putative formula: C2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:60:scan:3261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333675", "EXTRACTSCAN": "12136", "SCANS": "12136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu0-0900000000-65dfe763414500b35fd1"}, "peaks": [[86.9869, 13.0], [92.994499, 48.0], [108.0466, 999.0], [109.050102, 12.0], [112.9869, 101.0], [118.030899, 155.0], [134.061401, 12.0], [136.983597, 89.0], [138.001907, 177.0], [138.056107, 48.0], [146.024506, 35.0], [162.055099, 33.0], [164.987503, 442.0], [165.990295, 14.0], [180.010605, 397.0], [180.064606, 342.0], [180.100494, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 310.1449 Da; putative annotation: N/A; putative formula: C13H26O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:10051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333676", "EXTRACTSCAN": "12137", "SCANS": "12137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-8951000000-a0715413241c6b72e7ba"}, "peaks": [[57.034302, 42.0], [59.0135, 397.0], [71.013496, 216.0], [72.993103, 29.0], [73.029198, 28.0], [75.0084, 147.0], [85.029198, 471.0], [87.0084, 92.0], [89.024101, 83.0], [95.013603, 149.0], [99.008499, 195.0], [103.003403, 96.0], [113.024101, 999.0], [113.033401, 20.0], [115.003502, 53.0], [117.019096, 91.0], [129.019104, 89.0], [157.013794, 26.0], [163.0401, 22.0], [165.055603, 67.0], [167.034698, 64.0], [175.024704, 235.0], [181.050201, 19.0], [182.058304, 86.0], [190.882904, 16.0], [201.092697, 30.0], [215.107101, 23.0], [218.094894, 171.0], [233.093307, 19.0], [233.118607, 282.0], [235.0979, 143.0], [249.1147, 38.0], [250.121307, 271.0], [265.144806, 141.0], [277.108887, 45.0], [293.104187, 23.0], [294.111115, 32.0], [309.134888, 251.0], [485.167908, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 419.1431 Da; putative annotation: N/A; putative formula: C20H26N3O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:2397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333677", "EXTRACTSCAN": "12138", "SCANS": "12138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-d893287b3c233bfed15b"}, "peaks": [[116.051598, 327.0], [132.045807, 17.0], [134.061401, 57.0], [136.040405, 11.0], [160.039398, 13.0], [178.048904, 999.0], [298.093292, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 418.2471 Da; putative annotation: N/A; putative formula: C25H41O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "842.494000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:56:scan:3434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333678", "EXTRACTSCAN": "12139", "SCANS": "12139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290200000-0f2bbab628c492b140e5"}, "peaks": [[78.959396, 63.0], [114.057098, 213.0], [140.011703, 31.0], [152.995407, 17.0], [196.036697, 70.0], [214.048096, 16.0], [227.201004, 999.0], [417.23999, 42.0], [424.247192, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 303.1392 Da; putative annotation: N/A; putative formula: C17H22NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-06302018-1:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333679", "EXTRACTSCAN": "12140", "SCANS": "12140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0122192010-3f629b90e2a123d33222"}, "peaks": [[78.963097, 40.0], [134.055695, 120.0], [211.007401, 40.0], [272.956604, 200.0], [328.040802, 160.0], [346.062195, 160.0], [408.029388, 80.0], [426.0466, 80.0], [540.060913, 999.0], [662.085022, 200.0], [666.429199, 40.0], [843.193176, 120.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 476.1525 Da; putative annotation: N/A; putative formula: C33H20N2O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:1575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333680", "EXTRACTSCAN": "12141", "SCANS": "12141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-f90e45c8b2e9050a9289"}, "peaks": [[68.997704, 15.0], [69.034103, 19.0], [71.013298, 15.0], [81.034203, 15.0], [85.029198, 127.0], [95.013702, 133.0], [108.021698, 305.0], [109.029503, 171.0], [113.0243, 12.0], [123.008797, 121.0], [153.019302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 478.2564 Da; putative annotation: N/A; putative formula: C26H38O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8RM_BESC-133-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run874:scan:1266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333681", "EXTRACTSCAN": "12142", "SCANS": "12142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3911000000-7de2bc2bd92f82e7e578"}, "peaks": [[58.005402, 12.0], [59.013199, 244.0], [71.013298, 138.0], [72.992699, 26.0], [73.028999, 63.0], [85.029198, 43.0], [87.008499, 15.0], [89.0242, 154.0], [89.029503, 13.0], [101.024399, 420.0], [103.0401, 188.0], [113.024696, 13.0], [119.034897, 81.0], [127.040199, 19.0], [131.034805, 48.0], [143.034805, 74.0], [145.050598, 70.0], [163.061295, 999.0], [205.071793, 157.0], [235.082504, 29.0], [265.093201, 153.0], [307.103485, 32.0], [325.114105, 184.0], [581.294678, 11.0], [597.381287, 15.0], [641.307678, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 216.0632 Da; putative annotation: N/A; putative formula: C9H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104LM_SKWA-24-3-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run122:scan:2014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333682", "EXTRACTSCAN": "12143", "SCANS": "12143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0911483000-f27ae45d43c83a050828"}, "peaks": [[83.050201, 76.0], [93.034599, 22.0], [101.024399, 18.0], [109.029602, 71.0], [111.045197, 258.0], [113.024498, 23.0], [121.029602, 16.0], [123.045197, 228.0], [127.0401, 17.0], [137.024399, 112.0], [153.019394, 16.0], [155.035004, 251.0], [161.045593, 63.0], [173.045502, 11.0], [187.061203, 58.0], [202.078796, 72.0], [214.111801, 58.0], [215.115204, 15.0], [285.098114, 37.0], [299.077209, 41.0], [301.035309, 50.0], [315.072205, 58.0], [317.087708, 41.0], [331.066986, 10.0], [405.11911, 92.0], [423.129608, 267.0], [449.108795, 50.0], [455.119598, 21.0], [459.275085, 13.0], [477.10379, 76.0], [493.099213, 11.0], [561.160828, 999.0], [593.185974, 21.0], [607.166321, 120.0], [639.134888, 186.0], [639.194885, 11.0], [639.338196, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 223.0842 Da; putative annotation: N/A; putative formula: C11H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:4350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333683", "EXTRACTSCAN": "12144", "SCANS": "12144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y1-9220000000-1142983f82cc253414e8"}, "peaks": [[53.2812, 54.0], [57.033199, 111.0], [59.0126, 535.0], [66.0336, 363.0], [69.033203, 710.0], [71.012398, 288.0], [75.007301, 208.0], [85.028, 814.0], [85.809097, 63.0], [87.007401, 110.0], [89.022598, 73.0], [95.012604, 232.0], [96.044098, 80.0], [99.007103, 285.0], [99.043999, 246.0], [103.002197, 82.0], [113.023102, 532.0], [117.017998, 111.0], [148.076004, 128.0], [192.290604, 81.0], [193.792297, 68.0], [222.076797, 999.0], [243.808197, 77.0], [398.109985, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulose 7-phosphate(S7P) (delta mass: 79.9663 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:3683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333684", "EXTRACTSCAN": "12145", "SCANS": "12145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9100000000-2ca8c0c4db8b2ccab28a"}, "peaks": [[78.959099, 844.0], [96.969597, 999.0], [138.980392, 29.0], [150.979996, 23.0], [158.9254, 65.0], [176.935898, 49.0], [180.991104, 24.0], [199.001297, 43.0], [271.02301, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 70.0053 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E44_NEG:scan:140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333685", "EXTRACTSCAN": "12146", "SCANS": "12146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00w9-9220000000-55d7ae01ba4cf7e7911f"}, "peaks": [[50.705601, 101.0], [59.012501, 558.0], [70.368301, 195.0], [70.372002, 235.0], [71.012497, 730.0], [72.991699, 238.0], [75.007401, 999.0], [78.980904, 119.0], [79.955902, 372.0], [80.963997, 834.0], [85.028297, 118.0], [87.0075, 412.0], [89.023201, 163.0], [96.780502, 97.0], [96.958801, 122.0], [99.007599, 130.0], [101.023201, 124.0], [113.023003, 207.0], [115.002403, 606.0], [127.038696, 109.0], [135.028198, 120.0], [170.932205, 102.0], [265.000488, 123.0], [265.033508, 537.0], [265.060089, 209.0], [265.0914, 173.0], [265.145813, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 89.0477 Da; putative annotation: N/A; putative formula: C3H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_4:scan:1961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333686", "EXTRACTSCAN": "12147", "SCANS": "12147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9551000000-c3e4e0eab599f7775e76"}, "peaks": [[59.012501, 999.0], [66.096802, 237.0], [88.038696, 509.0], [89.022697, 260.0], [100.039101, 231.0], [101.023201, 437.0], [119.033997, 457.0], [204.116501, 309.0], [206.900497, 258.0], [214.901596, 259.0], [232.637695, 312.0], [309.175598, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 357.1789 Da; putative annotation: N/A; putative formula: C17H27NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_A4:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333687", "EXTRACTSCAN": "12148", "SCANS": "12148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-8910000000-38e22454dd599f866006"}, "peaks": [[50.451, 224.0], [54.443001, 188.0], [59.013199, 999.0], [71.013199, 678.0], [85.0298, 227.0], [89.023903, 502.0], [101.0243, 676.0], [111.619904, 208.0], [113.024498, 382.0], [115.468498, 245.0], [119.035004, 270.0], [135.973801, 271.0], [161.0457, 371.0], [161.632507, 229.0], [188.940506, 237.0], [204.592407, 258.0], [274.03421, 252.0], [386.13089, 240.0], [409.212799, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 290.1339 Da; putative annotation: N/A; putative formula: C9H18N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333688", "EXTRACTSCAN": "12149", "SCANS": "12149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-2910300000-5800ba6dee5c9bccdc52"}, "peaks": [[55.019798, 33.0], [59.018501, 192.0], [71.0149, 140.0], [85.028702, 41.0], [89.025803, 157.0], [99.082199, 122.0], [101.026199, 128.0], [113.028198, 89.0], [119.036102, 139.0], [125.025398, 99.0], [127.075897, 13.0], [131.033295, 153.0], [131.041504, 19.0], [143.037399, 114.0], [145.087601, 999.0], [149.042603, 41.0], [161.047897, 218.0], [179.047195, 74.0], [221.064407, 206.0], [269.129211, 36.0], [307.157104, 156.0], [469.180695, 204.0], [469.200409, 588.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:102040\"\" (delta mass: 414.1147 Da; putative annotation: N/A; putative formula: C25H15N6O-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333689", "EXTRACTSCAN": "12150", "SCANS": "12150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0900000000-ba6f793490e60817b537"}, "peaks": [[93.034698, 42.0], [108.021698, 22.0], [123.0457, 141.0], [124.004204, 25.0], [137.023895, 771.0], [138.037399, 14.0], [152.0112, 271.0], [153.022903, 29.0], [167.033905, 999.0], [167.054001, 25.0], [168.042801, 15.0], [277.048798, 25.0], [281.063812, 47.0], [286.056793, 13.0], [293.082397, 19.0], [295.068787, 52.0], [413.108307, 176.0], [431.108704, 55.0], [581.166687, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333690", "EXTRACTSCAN": "12151", "SCANS": "12151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2912000000-f95fb7253abf228da1f5"}, "peaks": [[75.008301, 126.0], [83.013397, 373.0], [85.028999, 78.0], [86.032097, 13.0], [87.008301, 63.0], [89.024002, 403.0], [95.013603, 32.0], [97.029198, 32.0], [99.008499, 24.0], [100.040199, 309.0], [101.0242, 458.0], [112.040398, 318.0], [113.0243, 236.0], [117.840797, 15.0], [119.034897, 257.0], [124.040298, 22.0], [125.0243, 96.0], [126.056, 16.0], [127.7547, 17.0], [128.035202, 156.0], [131.034805, 77.0], [134.624802, 15.0], [136.040497, 22.0], [140.036499, 21.0], [142.051102, 470.0], [143.035202, 105.0], [154.051407, 152.0], [158.046204, 21.0], [161.025208, 15.0], [161.045898, 245.0], [162.048798, 19.0], [166.050797, 59.0], [179.056503, 625.0], [180.059006, 110.0], [184.061401, 135.0], [202.072495, 732.0], [221.066803, 92.0], [222.952896, 17.0], [276.110291, 24.0], [346.114807, 21.0], [364.125488, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 317.1841 Da; putative annotation: N/A; putative formula: C15H27NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_E1:scan:1060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333691", "EXTRACTSCAN": "12152", "SCANS": "12152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7890200000-bdb48bacabbe09ba64c7"}, "peaks": [[58.541, 38.0], [58.944, 34.0], [59.0131, 105.0], [61.865299, 40.0], [71.013199, 116.0], [73.0289, 58.0], [74.700104, 42.0], [82.052498, 47.0], [85.029198, 49.0], [87.1642, 40.0], [87.547897, 46.0], [88.285797, 51.0], [89.024101, 80.0], [93.113197, 43.0], [99.0084, 53.0], [101.0243, 226.0], [101.088997, 43.0], [101.673302, 45.0], [113.024498, 91.0], [117.283897, 43.0], [124.605698, 47.0], [131.034805, 390.0], [161.046097, 134.0], [220.153595, 45.0], [291.18161, 999.0], [423.223114, 209.0], [440.287811, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 324.0827 Da; putative annotation: N/A; putative formula: C12H16N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333692", "EXTRACTSCAN": "12153", "SCANS": "12153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003j-3901010000-4e3b31745d7d70c373ac"}, "peaks": [[71.012299, 183.0], [72.991096, 19.0], [73.028, 44.0], [74.742996, 19.0], [85.028, 29.0], [87.007202, 901.0], [87.012604, 43.0], [87.043404, 38.0], [89.022903, 364.0], [99.043701, 22.0], [101.022903, 269.0], [108.989502, 30.0], [112.055, 20.0], [113.023102, 148.0], [113.059303, 75.0], [119.0336, 195.0], [126.999901, 413.0], [131.033493, 57.0], [141.015396, 114.0], [142.535995, 22.0], [143.0336, 84.0], [151.000198, 33.0], [153.015396, 39.0], [161.044205, 65.0], [165.0159, 457.0], [169.010605, 94.0], [170.989807, 51.0], [179.031693, 413.0], [179.054901, 188.0], [181.0112, 24.0], [183.026505, 999.0], [197.042206, 804.0], [225.037994, 52.0], [239.052597, 27.0], [271.044189, 38.0], [323.0979, 54.0], [341.1091, 498.0], [363.091095, 258.0], [407.080597, 44.0], [451.106689, 130.0], [477.157593, 41.0], [499.170013, 24.0], [507.13269, 356.0], [521.148315, 262.0], [595.152527, 30.0], [665.186523, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 260.0534 Da; putative annotation: N/A; putative formula: C10H12O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333693", "EXTRACTSCAN": "12154", "SCANS": "12154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-7910100000-f9d562c44c87db1d7f06"}, "peaks": [[55.018101, 88.0], [57.033699, 118.0], [59.013, 230.0], [69.033699, 108.0], [71.0131, 341.0], [72.992401, 999.0], [73.028801, 160.0], [75.008202, 161.0], [81.034103, 93.0], [83.013298, 138.0], [85.0289, 484.0], [87.008202, 713.0], [95.013496, 127.0], [97.029099, 200.0], [99.008499, 230.0], [101.0243, 159.0], [103.003098, 223.0], [109.029404, 135.0], [111.008698, 228.0], [113.0243, 293.0], [115.003502, 247.0], [123.008698, 93.0], [125.024101, 492.0], [127.004097, 98.0], [127.040001, 162.0], [129.019608, 183.0], [135.0298, 280.0], [137.024597, 129.0], [139.003799, 81.0], [139.039795, 87.0], [141.019608, 177.0], [143.035004, 91.0], [153.019608, 170.0], [155.035202, 94.0], [159.030106, 79.0], [167.035294, 121.0], [169.014206, 185.0], [171.030304, 175.0], [175.024506, 629.0], [183.030106, 161.0], [187.024994, 147.0], [191.019302, 278.0], [219.0513, 128.0], [233.030197, 80.0], [259.046387, 78.0], [261.062286, 97.0], [277.055511, 456.0], [317.052094, 155.0], [435.077301, 236.0], [453.086914, 484.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 165.0787 Da; putative annotation: N/A; putative formula: C9H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:3231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333694", "EXTRACTSCAN": "12155", "SCANS": "12155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-82bdf5fd3f2408e109d6"}, "peaks": [[54.463799, 11.0], [59.0131, 54.0], [70.718697, 10.0], [71.013199, 58.0], [72.008797, 28.0], [75.814201, 11.0], [87.009102, 12.0], [89.024101, 148.0], [101.024399, 34.0], [108.992599, 14.0], [113.024399, 36.0], [119.034897, 59.0], [143.034607, 22.0], [147.045197, 138.0], [161.0457, 26.0], [164.071701, 999.0], [179.056, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 208.0586 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087861:DOM_Interlab-LCMS_Lab7_M_NEG_MS2_rep1:scan:215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333695", "EXTRACTSCAN": "12156", "SCANS": "12156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7904000000-7dead1623a95e330cbe6"}, "peaks": [[55.0173, 11.0], [59.009499, 14.0], [59.012402, 219.0], [71.012398, 278.0], [72.991501, 18.0], [73.028099, 120.0], [75.007202, 15.0], [78.917198, 22.0], [78.957603, 101.0], [80.963799, 16.0], [81.033096, 11.0], [83.012497, 54.0], [85.028099, 127.0], [87.007301, 57.0], [89.023003, 192.0], [94.988899, 10.0], [95.012398, 28.0], [96.958603, 56.0], [96.968201, 44.0], [97.028099, 22.0], [98.059799, 13.0], [99.007401, 47.0], [100.039001, 14.0], [101.023102, 491.0], [110.974197, 48.0], [110.983704, 24.0], [112.984802, 15.0], [113.023201, 210.0], [119.033897, 83.0], [124.999397, 11.0], [125.023499, 15.0], [129.018097, 19.0], [131.033997, 15.0], [143.0336, 42.0], [149.0448, 11.0], [159.028793, 21.0], [161.044693, 172.0], [170.044907, 12.0], [179.055298, 45.0], [193.071106, 569.0], [221.065796, 11.0], [276.109802, 15.0], [355.125214, 999.0], [401.0755, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 428.3643 Da; putative annotation: N/A; putative formula: C29H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096893_n:scan:2788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333696", "EXTRACTSCAN": "12157", "SCANS": "12157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-9af5c18504344614cf4a"}, "peaks": [[59.012199, 159.0], [66.990501, 55.0], [71.012199, 99.0], [72.991501, 206.0], [73.263, 49.0], [85.027702, 110.0], [89.022797, 81.0], [101.022797, 59.0], [103.002098, 150.0], [113.022797, 296.0], [115.726601, 61.0], [129.997803, 59.0], [131.0336, 140.0], [137.4048, 61.0], [193.034607, 999.0], [197.813293, 59.0], [324.747894, 74.0], [355.359802, 70.0], [591.595276, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 179.0499 Da; putative annotation: N/A; putative formula: C9H10NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_173NEG:scan:2959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333697", "EXTRACTSCAN": "12158", "SCANS": "12158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-0903000000-9552a27216f489607e7d"}, "peaks": [[54.865799, 26.0], [73.130898, 28.0], [75.916702, 32.0], [83.774002, 28.0], [88.8983, 28.0], [94.909302, 30.0], [98.074303, 32.0], [111.999603, 216.0], [115.383904, 29.0], [116.042603, 44.0], [116.047096, 228.0], [135.296204, 31.0], [142.063202, 846.0], [170.057907, 54.0], [170.065796, 936.0], [173.473007, 65.0], [201.413895, 31.0], [216.873993, 32.0], [230.972397, 34.0], [242.258102, 32.0], [313.136688, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of salviaflaside (delta mass: 162.0315 Da; putative annotation: 4-Oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333698", "EXTRACTSCAN": "12159", "SCANS": "12159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0901000000-395847210811a8b3791f"}, "peaks": [[59.012501, 14.0], [71.012398, 15.0], [72.991699, 127.0], [96.958603, 31.0], [123.043701, 29.0], [133.028305, 67.0], [134.036499, 26.0], [135.043793, 363.0], [136.047302, 13.0], [145.028198, 15.0], [149.059097, 16.0], [151.039001, 11.0], [160.015396, 11.0], [161.023193, 999.0], [162.026093, 24.0], [167.070404, 13.0], [175.039093, 42.0], [177.054306, 24.0], [179.033905, 591.0], [180.036697, 23.0], [191.070404, 21.0], [193.049698, 47.0], [197.044495, 300.0], [203.034302, 12.0], [221.045105, 40.0], [235.060898, 27.0], [256.109711, 13.0], [284.104187, 13.0], [295.078003, 16.0], [296.104492, 27.0], [310.085114, 14.0], [311.091187, 53.0], [312.099609, 76.0], [315.123291, 12.0], [323.076508, 185.0], [327.122498, 36.0], [341.086395, 11.0], [359.102295, 34.0], [521.129578, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 388.1365 Da; putative annotation: 8-Acetylharpagide; putative formula: C17H24O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333699", "EXTRACTSCAN": "12160", "SCANS": "12160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-5910420000-027efea2ff7ae458ccf1"}, "peaks": [[50.9814, 11.0], [53.619499, 12.0], [58.005199, 33.0], [59.010601, 19.0], [59.013199, 240.0], [65.398003, 18.0], [68.997597, 38.0], [69.033997, 70.0], [71.013298, 269.0], [72.992599, 25.0], [78.970703, 14.0], [81.129501, 13.0], [85.029099, 38.0], [87.008301, 28.0], [89.024101, 676.0], [94.508301, 14.0], [95.013199, 18.0], [95.050102, 25.0], [99.008797, 31.0], [101.024399, 383.0], [113.024498, 168.0], [113.523499, 14.0], [117.409203, 15.0], [119.034897, 300.0], [121.029404, 79.0], [123.045502, 25.0], [126.905098, 16.0], [127.040199, 22.0], [131.035004, 36.0], [133.650406, 17.0], [139.003601, 25.0], [143.034698, 62.0], [149.045197, 23.0], [161.045303, 108.0], [163.061493, 19.0], [165.055603, 23.0], [179.056198, 426.0], [179.070496, 21.0], [181.071701, 608.0], [181.087708, 35.0], [197.081406, 35.0], [223.061203, 395.0], [303.108887, 26.0], [335.097198, 44.0], [359.137512, 32.0], [371.097504, 30.0], [403.124603, 999.0], [405.140198, 143.0], [444.190186, 17.0], [567.1922, 740.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 148.0546 Da; putative annotation: 3-Phenyllactic acid; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333700", "EXTRACTSCAN": "12161", "SCANS": "12161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-4900000000-c9363852aef46595eee5"}, "peaks": [[59.014301, 264.0], [71.016602, 386.0], [89.025902, 594.0], [101.023903, 690.0], [119.035103, 999.0], [147.044693, 416.0], [161.039001, 290.0], [165.059204, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 364.1729 Da; putative annotation: 3-Methylbutyl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside; putative formula: C16H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:1829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333701", "EXTRACTSCAN": "12162", "SCANS": "12162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059m-9702000000-e254b762e974139bac89"}, "peaks": [[52.621601, 34.0], [55.370201, 37.0], [57.903099, 38.0], [58.005199, 54.0], [59.013199, 798.0], [71.013397, 777.0], [72.992699, 122.0], [83.013603, 59.0], [85.029099, 140.0], [87.0084, 121.0], [89.0242, 920.0], [101.024399, 522.0], [112.248497, 44.0], [113.024498, 117.0], [119.034698, 57.0], [131.035004, 478.0], [149.045502, 999.0], [191.056396, 201.0], [203.191696, 53.0], [209.532898, 57.0], [256.391205, 49.0], [393.177094, 838.0], [453.116394, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 351.0746 Da; putative annotation: N/A; putative formula: C12H21N3O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_37_Top10_NEG:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333702", "EXTRACTSCAN": "12163", "SCANS": "12163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-7900000000-fa581e0762903c68a63f"}, "peaks": [[59.012901, 136.0], [59.013302, 188.0], [59.013699, 154.0], [59.014099, 88.0], [71.012398, 246.0], [71.013, 444.0], [71.013603, 610.0], [71.014099, 507.0], [71.014702, 298.0], [71.015297, 102.0], [72.991501, 190.0], [72.992104, 375.0], [72.992699, 562.0], [72.993301, 529.0], [72.993896, 327.0], [72.994499, 137.0], [85.027901, 160.0], [85.028702, 304.0], [85.029404, 444.0], [85.030098, 400.0], [85.030899, 242.0], [85.031601, 97.0], [95.013901, 86.0], [101.023804, 131.0], [101.024803, 157.0], [101.025803, 108.0], [103.002502, 142.0], [103.003502, 199.0], [103.004501, 172.0], [103.005501, 104.0], [113.020897, 93.0], [113.022003, 304.0], [113.023201, 571.0], [113.0243, 820.0], [113.025398, 721.0], [113.026604, 436.0], [113.027702, 171.0], [193.026901, 83.0], [193.029495, 318.0], [193.031998, 651.0], [193.0345, 999.0], [193.037094, 974.0], [193.039597, 619.0], [193.042206, 289.0], [193.044693, 81.0], [292.049286, 131.0], [292.053986, 220.0], [292.058807, 244.0], [292.063507, 166.0], [292.068298, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 630.3991 Da; putative annotation: N/A; putative formula: C44H55OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333703", "EXTRACTSCAN": "12164", "SCANS": "12164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uds-9710000000-8e5bfe24ff9fd7df613a"}, "peaks": [[57.974201, 13.0], [58.0047, 47.0], [59.012501, 418.0], [71.012497, 530.0], [72.991898, 29.0], [85.028198, 67.0], [87.007301, 17.0], [89.023102, 999.0], [101.022903, 70.0], [101.059502, 799.0], [113.023102, 191.0], [115.075104, 14.0], [119.0336, 17.0], [131.033905, 280.0], [143.070297, 12.0], [143.246399, 11.0], [149.044495, 435.0], [151.519104, 12.0], [190.316101, 11.0], [211.685501, 13.0], [218.253906, 14.0], [221.945496, 11.0], [253.217499, 281.0], [347.171387, 139.0], [499.326202, 21.0], [583.384583, 69.0], [596.512878, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 188.1833 Da; putative annotation: N/A; putative formula: C6H20N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SEN24a:scan:8568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333704", "EXTRACTSCAN": "12165", "SCANS": "12165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9430600000-e8449834a19c3f32d572"}, "peaks": [[51.468201, 38.0], [59.012199, 10.0], [71.0121, 33.0], [75.007103, 34.0], [78.957298, 11.0], [79.955597, 25.0], [85.027901, 20.0], [95.950699, 28.0], [96.958504, 999.0], [101.022903, 16.0], [129.0177, 31.0], [138.969604, 21.0], [150.970001, 12.0], [152.994705, 37.0], [159.028702, 16.0], [168.979904, 45.0], [177.039307, 365.0], [194.996201, 22.0], [213.006699, 59.0], [241.001404, 18.0], [256.997101, 339.0], [257.024811, 11.0], [283.265015, 12.0], [295.227295, 35.0], [295.263794, 20.0], [463.200989, 916.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 269.1569 Da; putative annotation: N/A; putative formula: C21H19NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333705", "EXTRACTSCAN": "12166", "SCANS": "12166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-4931100000-d1d98ae2ed153839d9c9"}, "peaks": [[59.012901, 419.0], [65.147598, 65.0], [68.708702, 62.0], [71.012802, 272.0], [73.028603, 85.0], [74.023804, 421.0], [85.028297, 84.0], [86.682503, 70.0], [87.007599, 96.0], [88.039299, 142.0], [89.023399, 740.0], [99.098396, 63.0], [101.0233, 405.0], [113.023399, 282.0], [114.054703, 149.0], [119.034203, 280.0], [128.034393, 999.0], [130.087204, 164.0], [131.033997, 100.0], [143.034393, 192.0], [146.044296, 319.0], [161.044693, 267.0], [164.037796, 701.0], [179.055603, 463.0], [182.988007, 64.0], [184.124603, 68.0], [187.108597, 91.0], [194.082306, 77.0], [211.290298, 71.0], [221.066406, 308.0], [243.097397, 111.0], [255.172195, 110.0], [277.121185, 92.0], [283.166595, 190.0], [286.140808, 944.0], [286.174713, 104.0], [301.121002, 164.0], [313.164398, 77.0], [319.132507, 110.0], [322.212891, 226.0], [331.892487, 71.0], [340.223999, 366.0], [430.203888, 206.0], [433.183594, 158.0], [448.122009, 74.0], [448.216614, 444.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C7:scan:645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333706", "EXTRACTSCAN": "12167", "SCANS": "12167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-2980000000-cfe016ea5cfce3365dd3"}, "peaks": [[53.782299, 52.0], [54.905201, 58.0], [59.013, 160.0], [59.602901, 70.0], [61.877102, 79.0], [101.024101, 81.0], [123.045097, 113.0], [125.024002, 94.0], [149.024994, 87.0], [153.019501, 162.0], [153.055603, 174.0], [159.103302, 74.0], [160.157394, 73.0], [165.018799, 79.0], [182.021805, 137.0], [182.437393, 89.0], [197.044998, 708.0], [211.061707, 206.0], [223.397598, 74.0], [224.032898, 119.0], [239.055603, 999.0], [239.075104, 84.0], [269.068115, 99.0], [299.077698, 146.0], [359.074097, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 340.1525 Da; putative annotation: N/A; putative formula: C20H25N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:3798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333707", "EXTRACTSCAN": "12168", "SCANS": "12168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-9734300000-1b2490e9f0068ffdd702"}, "peaks": [[56.621399, 191.0], [59.012402, 999.0], [71.012497, 527.0], [89.023003, 375.0], [92.690399, 201.0], [94.111, 197.0], [101.0233, 228.0], [110.291, 218.0], [113.023102, 213.0], [125.023003, 312.0], [133.734604, 184.0], [149.095703, 455.0], [179.054703, 278.0], [195.598099, 181.0], [221.064606, 388.0], [287.349304, 199.0], [299.991608, 516.0], [315.013794, 270.0], [323.098389, 726.0], [350.543304, 218.0], [435.110809, 196.0], [456.191406, 208.0], [461.072296, 234.0], [489.487305, 235.0], [519.201721, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 339.8394 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.896000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:98", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333708", "EXTRACTSCAN": "12169", "SCANS": "12169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-7911010000-14e9a33ba8c43113e51e"}, "peaks": [[56.4949, 83.0], [56.763, 89.0], [57.803299, 73.0], [59.012402, 647.0], [60.106602, 87.0], [71.012398, 573.0], [73.028099, 231.0], [75.007301, 551.0], [83.012497, 96.0], [85.028198, 313.0], [89.023003, 725.0], [97.028, 129.0], [101.022797, 997.0], [112.9841, 293.0], [113.022903, 374.0], [119.033401, 245.0], [129.018204, 216.0], [131.0327, 96.0], [138.378799, 91.0], [143.034302, 170.0], [155.405106, 87.0], [159.029205, 109.0], [161.044693, 364.0], [174.956299, 220.0], [176.899704, 999.0], [179.055496, 145.0], [184.6353, 101.0], [200.267197, 111.0], [221.067307, 359.0], [291.430908, 103.0], [307.727386, 112.0], [307.767914, 105.0], [351.937012, 98.0], [383.118195, 475.0], [405.092102, 174.0], [519.154602, 529.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-5-hydroxybenzoic acid (delta mass: 42.0098 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:13_0_M_Control_MYM_B1_Neg:scan:2148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333709", "EXTRACTSCAN": "12170", "SCANS": "12170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0900000000-488f785e4d4148356f03"}, "peaks": [[93.033096, 216.0], [107.036301, 15.0], [108.043999, 999.0], [118.028397, 59.0], [121.028297, 25.0], [122.060303, 18.0], [135.044693, 21.0], [136.039093, 98.0], [150.054306, 27.0], [152.034103, 314.0], [164.070496, 65.0], [176.070694, 74.0], [192.065796, 121.0], [193.991302, 13.0], [194.0448, 123.0], [194.081406, 811.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 500.0599 Da; putative annotation: N/A; putative formula: C24H20O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "963.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:8549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333710", "EXTRACTSCAN": "12171", "SCANS": "12171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1319300000-52107f5830bb321c2e8c"}, "peaks": [[58.926899, 52.0], [60.129902, 53.0], [65.937401, 59.0], [73.204597, 64.0], [76.829102, 59.0], [87.071999, 62.0], [90.736, 73.0], [101.198997, 60.0], [113.0243, 208.0], [117.027298, 73.0], [124.623596, 65.0], [130.414902, 70.0], [140.212997, 61.0], [151.003296, 121.0], [172.669998, 76.0], [178.998093, 90.0], [191.598495, 63.0], [223.888596, 75.0], [235.075394, 73.0], [249.039795, 84.0], [256.167206, 72.0], [300.027405, 675.0], [300.999298, 136.0], [301.035095, 999.0], [302.039215, 124.0], [302.896301, 77.0], [323.017487, 210.0], [438.759186, 79.0], [463.087402, 576.0], [467.476288, 67.0], [499.049713, 104.0], [802.875488, 79.0], [930.523804, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381305-01_C24H32O12_Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5,6-dihydroxy-7-methyl-, 2-(4-hydroxyphenyl)ethyl ester (delta mass: 512.1936 Da; putative annotation: N/A; putative formula: C34H30N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1023.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_GA9_01_8457:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333711", "EXTRACTSCAN": "12172", "SCANS": "12172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0119020000-1afdf1d105b0b9cf2354"}, "peaks": [[101.023697, 30.0], [111.008797, 24.0], [113.022797, 21.0], [119.034203, 33.0], [129.018295, 30.0], [139.041, 12.0], [141.055405, 12.0], [149.058502, 13.0], [161.042603, 18.0], [167.072098, 21.0], [179.053802, 13.0], [183.065308, 16.0], [185.079193, 75.0], [193.0513, 19.0], [207.063904, 21.0], [211.063705, 97.0], [229.071304, 125.0], [249.077103, 35.0], [349.130402, 460.0], [350.13559, 50.0], [391.126007, 999.0], [392.131805, 84.0], [511.183014, 433.0], [512.184387, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 174.0681 Da; putative annotation: N/A; putative formula: C11H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Final:scan:8681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333712", "EXTRACTSCAN": "12173", "SCANS": "12173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2901000000-5a9af3d77ccbb5e5d4d3"}, "peaks": [[50.320202, 51.0], [50.554699, 54.0], [53.8437, 62.0], [59.013, 86.0], [74.260399, 58.0], [75.239098, 65.0], [76.240898, 72.0], [98.278, 78.0], [99.0448, 137.0], [103.118599, 75.0], [105.880699, 75.0], [108.506699, 63.0], [109.029503, 173.0], [121.029404, 74.0], [123.045197, 105.0], [129.776398, 71.0], [139.548798, 65.0], [151.039902, 999.0], [152.043594, 131.0], [158.074707, 71.0], [165.055695, 327.0], [177.055695, 141.0], [178.756393, 72.0], [179.034698, 81.0], [184.349503, 70.0], [196.231995, 65.0], [221.958206, 69.0], [236.674805, 77.0], [269.791809, 71.0], [325.108887, 86.0], [326.97879, 111.0], [343.118896, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 416.1529 Da; putative annotation: N/A; putative formula: C15H28O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333713", "EXTRACTSCAN": "12174", "SCANS": "12174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0329-0901300000-44b4a66c3614e9026288"}, "peaks": [[89.023499, 237.0], [97.028999, 72.0], [101.023598, 325.0], [104.641502, 42.0], [107.061203, 36.0], [108.052399, 43.0], [111.087502, 38.0], [113.023399, 199.0], [113.645798, 46.0], [119.034302, 128.0], [132.029495, 66.0], [143.0345, 101.0], [146.045593, 56.0], [161.044296, 400.0], [173.533707, 401.0], [173.553207, 235.0], [179.054993, 626.0], [189.774002, 59.0], [221.065399, 223.0], [241.810699, 61.0], [341.066406, 74.0], [341.107086, 239.0], [373.908691, 70.0], [415.144104, 999.0], [554.262573, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 200.0684 Da; putative annotation: N/A; putative formula: C9H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333714", "EXTRACTSCAN": "12175", "SCANS": "12175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9500000000-240699c56b051c8f4afc"}, "peaks": [[59.013199, 502.0], [61.472401, 76.0], [62.737202, 58.0], [71.013496, 858.0], [73.029198, 72.0], [73.339401, 66.0], [83.651299, 74.0], [85.029198, 89.0], [87.008598, 132.0], [88.987999, 60.0], [89.0242, 999.0], [91.892303, 111.0], [97.029404, 85.0], [101.0243, 95.0], [105.055901, 83.0], [113.024597, 158.0], [131.034805, 338.0], [139.076294, 130.0], [149.0457, 595.0], [174.341003, 76.0], [175.025299, 268.0], [175.174103, 67.0], [182.815903, 75.0], [349.148895, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 23.0086 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF39_NEG:scan:1471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333715", "EXTRACTSCAN": "12176", "SCANS": "12176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-8e07eb6377ae52d57e52"}, "peaks": [[56.0303, 279.0], [79.468697, 321.0], [81.656097, 297.0], [116.7164, 306.0], [121.028702, 999.0], [121.568398, 274.0], [121.998703, 322.0], [142.0009, 281.0], [148.048004, 609.0], [165.074097, 405.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arthrobactin (delta mass: 460.2444 Da; putative annotation: N/A; putative formula: C23H36N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "935.485000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333716", "EXTRACTSCAN": "12177", "SCANS": "12177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0040900000-fc6e1a0ec3717d39cdca"}, "peaks": [[193.096603, 277.0], [213.131897, 66.0], [229.118195, 349.0], [237.121094, 275.0], [238.123001, 77.0], [253.120895, 505.0], [399.223785, 177.0], [400.2276, 131.0], [415.222992, 297.0], [423.207092, 117.0], [439.226013, 313.0], [441.226288, 104.0], [459.237701, 317.0], [460.252197, 85.0], [475.243805, 999.0], [476.239685, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 338.1583 Da; putative annotation: N/A; putative formula: C17H27N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3313:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333717", "EXTRACTSCAN": "12178", "SCANS": "12178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0029000000-8e82dc40442f4b4136d4"}, "peaks": [[121.026901, 87.0], [205.086594, 242.0], [307.398895, 44.0], [311.135193, 999.0], [461.179993, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:4810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333718", "EXTRACTSCAN": "12179", "SCANS": "12179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2g-6910000000-6d603e7a96510bed5937"}, "peaks": [[59.012402, 401.0], [65.549202, 107.0], [71.012398, 181.0], [72.9916, 405.0], [85.028198, 192.0], [86.233002, 107.0], [89.022903, 234.0], [96.958702, 592.0], [101.023201, 172.0], [103.002403, 635.0], [109.249603, 136.0], [113.023003, 557.0], [131.033997, 210.0], [161.952606, 160.0], [193.0345, 999.0], [272.993286, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 71.9847 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_I:scan:487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333719", "EXTRACTSCAN": "12180", "SCANS": "12180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-139aba32edd227cedad6"}, "peaks": [[78.958603, 13.0], [79.957001, 96.0], [80.964798, 14.0], [92.050499, 46.0], [96.960098, 34.0], [108.045403, 42.0], [118.029602, 43.0], [118.066597, 43.0], [120.0457, 22.0], [125.097397, 15.0], [134.061401, 351.0], [135.064697, 22.0], [138.929199, 16.0], [144.045593, 265.0], [145.048798, 15.0], [146.960403, 11.0], [151.039795, 87.0], [152.034805, 119.0], [153.019897, 98.0], [153.038696, 65.0], [153.056305, 14.0], [154.023407, 14.0], [154.998596, 18.0], [162.056198, 999.0], [163.060104, 77.0], [164.927307, 20.0], [166.924698, 49.0], [167.020798, 10.0], [171.102402, 13.0], [173.081802, 18.0], [175.027603, 20.0], [190.051895, 45.0], [191.082794, 13.0], [214.965302, 69.0], [215.9702, 11.0], [232.994003, 17.0], [233.014099, 15.0], [233.155701, 58.0], [233.987793, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenyllactic acid - 40.0 eV (delta mass: 57.9589 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:1324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333720", "EXTRACTSCAN": "12181", "SCANS": "12181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ar-0900000000-2c575fe36dd8a85344a8"}, "peaks": [[95.052803, 94.0], [107.048698, 87.0], [117.033699, 78.0], [119.049103, 848.0], [122.043602, 53.0], [134.037399, 333.0], [135.044998, 999.0], [151.070496, 177.0], [163.040604, 808.0], [165.053101, 31.0], [167.080093, 124.0], [181.047302, 629.0], [181.056595, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:1231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333721", "EXTRACTSCAN": "12182", "SCANS": "12182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9802000000-f1eb63d57bbba07512c5"}, "peaks": [[56.465801, 60.0], [59.012798, 574.0], [71.012802, 472.0], [72.152603, 62.0], [72.992104, 999.0], [73.344398, 67.0], [74.079201, 67.0], [77.029701, 59.0], [77.557999, 63.0], [85.028503, 195.0], [87.007698, 332.0], [89.023399, 630.0], [95.012802, 115.0], [99.007599, 154.0], [100.9869, 89.0], [101.023399, 537.0], [103.002701, 166.0], [105.018402, 328.0], [113.0233, 745.0], [115.002602, 219.0], [125.881897, 69.0], [128.576599, 62.0], [129.018494, 112.0], [131.034393, 71.0], [164.4077, 71.0], [165.026703, 66.0], [165.9505, 75.0], [166.809296, 71.0], [175.024002, 759.0], [179.055298, 128.0], [212.8116, 78.0], [217.102203, 112.0], [217.112701, 101.0], [265.056396, 98.0], [303.498993, 178.0], [350.613007, 61.0], [350.640106, 69.0], [355.088501, 951.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 161.1228 Da; putative annotation: N/A; putative formula: C11H15N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_B_Sept_m35:scan:215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333722", "EXTRACTSCAN": "12183", "SCANS": "12183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dj-9632000000-c27cec0722509d3445cd"}, "peaks": [[58.0247, 66.0], [59.008598, 24.0], [69.539902, 102.0], [69.544197, 98.0], [71.008499, 30.0], [74.0196, 207.0], [78.954803, 999.0], [79.953003, 215.0], [80.961403, 180.0], [86.0215, 76.0], [87.005997, 81.0], [87.053596, 29.0], [88.037697, 26.0], [89.021797, 68.0], [96.959396, 136.0], [96.968697, 827.0], [99.055397, 108.0], [106.980003, 29.0], [110.984398, 127.0], [111.055801, 24.0], [115.002502, 31.0], [123.997803, 33.0], [124.0065, 782.0], [125.034698, 26.0], [128.0345, 367.0], [130.061295, 25.0], [135.029999, 158.0], [138.979507, 27.0], [143.045395, 431.0], [146.0448, 70.0], [150.022202, 27.0], [151.025604, 164.0], [160.006195, 121.0], [164.956894, 28.0], [167.044907, 26.0], [179.045593, 43.0], [210.088104, 86.0], [211.001099, 42.0], [241.011505, 40.0], [254.076996, 109.0], [259.021912, 209.0], [267.07309, 97.0], [272.089294, 219.0], [273.038513, 300.0], [283.068115, 44.0], [288.066589, 75.0], [306.076904, 818.0], [307.079498, 82.0], [335.06311, 33.0], [418.199005, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spiro[indoline-3,2'-[1,3]oxathiolan]-2-one (delta mass: 119.0284 Da; putative annotation: N/A; putative formula: C7H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:3806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333723", "EXTRACTSCAN": "12184", "SCANS": "12184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-c48c01867193efac3e25"}, "peaks": [[76.0186, 34.0], [82.551003, 27.0], [111.8302, 31.0], [118.0289, 291.0], [124.162498, 25.0], [146.023697, 999.0], [147.027695, 45.0], [167.034698, 37.0], [173.540894, 249.0], [197.654602, 25.0], [234.611099, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acerogenin G (delta mass: 15.0109 Da; putative annotation: N/A; putative formula: HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:5316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333724", "EXTRACTSCAN": "12185", "SCANS": "12185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0190000000-1100f89564c8153de112"}, "peaks": [[173.546799, 33.0], [191.096802, 115.0], [206.120499, 96.0], [297.081207, 24.0], [297.1008, 31.0], [297.140015, 999.0], [298.143402, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 424.1357 Da; putative annotation: N/A; putative formula: C24H26O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RZM_BESC-904-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run610:scan:2337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333725", "EXTRACTSCAN": "12186", "SCANS": "12186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-4900000000-95c84ea1ec97f4caca4d"}, "peaks": [[62.698601, 31.0], [71.013298, 103.0], [71.310204, 35.0], [73.140404, 30.0], [77.474098, 38.0], [81.033897, 155.0], [82.982399, 34.0], [83.049797, 754.0], [85.029297, 52.0], [93.034401, 251.0], [101.024399, 59.0], [109.029404, 486.0], [109.827202, 37.0], [111.045197, 456.0], [113.024101, 63.0], [121.029503, 426.0], [123.045097, 999.0], [127.039398, 37.0], [136.950394, 34.0], [137.024506, 248.0], [155.034805, 302.0], [161.045105, 131.0], [185.354401, 35.0], [250.355392, 40.0], [259.251099, 38.0], [278.020111, 37.0], [317.960785, 37.0], [370.788513, 42.0], [404.083496, 38.0], [423.130615, 253.0], [583.037109, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 313.1241 Da; putative annotation: N/A; putative formula: C10H26N3O2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run279:scan:1632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333726", "EXTRACTSCAN": "12187", "SCANS": "12187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il0-2930200000-10502f94ffe647a4bc49"}, "peaks": [[71.013802, 104.0], [72.017097, 27.0], [73.029503, 173.0], [74.032898, 25.0], [85.029503, 57.0], [86.032799, 13.0], [87.008797, 51.0], [87.045197, 24.0], [89.024498, 133.0], [90.027901, 25.0], [99.045303, 13.0], [101.024498, 342.0], [102.027901, 73.0], [103.040199, 130.0], [104.043503, 30.0], [113.024696, 21.0], [115.040199, 129.0], [116.043602, 39.0], [119.035103, 84.0], [120.038399, 17.0], [125.024498, 19.0], [131.035095, 113.0], [132.038498, 27.0], [143.035095, 86.0], [144.038406, 27.0], [145.050797, 75.0], [146.054001, 29.0], [161.024597, 17.0], [163.061295, 999.0], [164.0569, 20.0], [164.064697, 370.0], [173.493607, 25.0], [173.502899, 61.0], [179.056198, 14.0], [201.070908, 13.0], [202.0504, 34.0], [202.078796, 429.0], [202.096603, 26.0], [202.101105, 41.0], [205.071793, 166.0], [206.075104, 91.0], [235.082001, 13.0], [265.093109, 123.0], [266.096313, 102.0], [325.113312, 19.0], [326.117004, 28.0], [429.176514, 26.0], [430.17981, 730.0], [432.195892, 48.0], [476.183899, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 981.5287 Da; putative annotation: N/A; putative formula: C47H71N11O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1130.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:1862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333727", "EXTRACTSCAN": "12188", "SCANS": "12188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pj0-9700000000-3ae400767c6e8695d320"}, "peaks": [[51.784199, 45.0], [53.782001, 43.0], [55.017502, 47.0], [59.012402, 806.0], [70.943398, 45.0], [71.012398, 982.0], [73.027702, 92.0], [83.012398, 224.0], [85.028198, 178.0], [89.023003, 999.0], [91.8675, 112.0], [100.039001, 380.0], [101.023003, 385.0], [112.039101, 93.0], [112.984299, 58.0], [113.023003, 417.0], [131.033905, 565.0], [134.654205, 47.0], [140.031998, 44.0], [141.422302, 45.0], [142.050003, 71.0], [149.044403, 224.0], [191.055298, 536.0], [202.071396, 120.0], [213.489395, 51.0], [288.55899, 48.0], [334.116486, 74.0], [455.352692, 311.0], [746.469971, 56.0], [958.617126, 56.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 182.0941 Da; putative annotation: N/A; putative formula: C10H14O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333728", "EXTRACTSCAN": "12189", "SCANS": "12189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff3-7902000000-bad345d3711db7d8d8ae"}, "peaks": [[52.0811, 13.0], [55.017399, 37.0], [56.1702, 12.0], [57.0331, 42.0], [59.009701, 25.0], [59.012402, 371.0], [65.107803, 14.0], [70.285698, 16.0], [70.964996, 16.0], [71.012398, 485.0], [72.9916, 20.0], [73.028099, 214.0], [75.007301, 23.0], [83.012398, 115.0], [85.028099, 250.0], [85.999603, 17.0], [87.007301, 26.0], [89.022903, 128.0], [95.012604, 37.0], [99.007301, 91.0], [101.023003, 662.0], [110.849998, 16.0], [111.007202, 34.0], [113.023102, 281.0], [119.033699, 53.0], [159.029007, 28.0], [161.044296, 52.0], [166.0625, 283.0], [167.070206, 43.0], [181.086197, 999.0], [198.109497, 16.0], [200.031998, 39.0], [251.093704, 25.0], [343.100891, 26.0], [343.139587, 757.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 779.3801 Da; putative annotation: N/A; putative formula: C33H57N5O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "972.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-SEN12c:scan:7448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333729", "EXTRACTSCAN": "12190", "SCANS": "12190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-4900000010-11244f220fd019c50c47"}, "peaks": [[71.0084, 14.0], [71.012199, 195.0], [72.015404, 19.0], [72.991402, 683.0], [73.027702, 31.0], [73.994797, 34.0], [75.007004, 95.0], [83.0121, 13.0], [85.027802, 314.0], [86.031197, 21.0], [87.007103, 24.0], [89.022797, 135.0], [90.026299, 13.0], [92.1912, 38.0], [93.382599, 16.0], [95.012299, 76.0], [99.007004, 44.0], [101.022697, 132.0], [103.001999, 219.0], [104.005302, 15.0], [105.017403, 10.0], [111.007301, 17.0], [113.022797, 837.0], [114.026199, 124.0], [129.018005, 47.0], [130.996902, 73.0], [131.033401, 123.0], [132.036804, 15.0], [133.012604, 46.0], [134.015701, 12.0], [149.007904, 17.0], [157.013, 49.0], [161.007507, 26.0], [163.023697, 40.0], [175.023499, 221.0], [176.026794, 24.0], [177.039001, 14.0], [193.034195, 999.0], [194.037506, 160.0], [205.034103, 12.0], [249.024002, 25.0], [307.031189, 16.0], [440.324188, 19.0], [664.376099, 22.0], [810.430176, 29.0], [839.406616, 31.0], [840.409973, 370.0], [896.401917, 27.0], [972.415283, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 424.1374 Da; putative annotation: N/A; putative formula: C23H25N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333730", "EXTRACTSCAN": "12191", "SCANS": "12191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-2950000000-a369a891b59876309cc4"}, "peaks": [[57.0331, 34.0], [61.9869, 225.0], [66.494499, 28.0], [81.033302, 73.0], [83.012604, 51.0], [92.174202, 36.0], [92.1791, 76.0], [93.033203, 79.0], [94.239197, 34.0], [95.710701, 32.0], [112.984398, 428.0], [113.987602, 41.0], [119.049103, 85.0], [123.043999, 248.0], [125.0233, 209.0], [167.023193, 19.0], [167.033997, 824.0], [168.037598, 41.0], [179.033905, 107.0], [180.972794, 40.0], [181.915894, 50.0], [183.912399, 59.0], [186.826904, 41.0], [191.945801, 124.0], [237.703995, 33.0], [248.960907, 80.0], [249.962997, 60.0], [259.930786, 35.0], [268.377594, 33.0], [273.077087, 999.0], [274.079987, 125.0], [290.984497, 33.0], [316.946289, 34.0], [317.894501, 46.0], [541.975403, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 740.1939 Da; putative annotation: N/A; putative formula: C41H32N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "907.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:19210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333731", "EXTRACTSCAN": "12192", "SCANS": "12192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1930200000-5eb85620bf86c41c4fb9"}, "peaks": [[67.113297, 31.0], [78.7621, 33.0], [81.033302, 100.0], [83.012497, 96.0], [83.148903, 35.0], [92.176804, 98.0], [93.033096, 57.0], [104.033997, 31.0], [110.469498, 32.0], [112.984497, 85.0], [119.048302, 86.0], [121.162804, 31.0], [123.0438, 390.0], [125.023201, 327.0], [126.026703, 45.0], [129.974899, 80.0], [135.0439, 56.0], [135.138596, 36.0], [137.023102, 51.0], [145.028305, 55.0], [146.963806, 40.0], [149.023895, 45.0], [151.002701, 133.0], [160.016602, 35.0], [167.033997, 999.0], [174.955597, 72.0], [179.033997, 122.0], [180.037796, 38.0], [199.391296, 33.0], [267.066101, 61.0], [273.077209, 933.0], [274.080292, 127.0], [295.059387, 46.0], [306.654388, 37.0], [335.595215, 42.0], [393.095886, 120.0], [394.102386, 56.0], [403.077606, 101.0], [404.069397, 41.0], [415.079895, 82.0], [435.12851, 278.0], [436.1315, 43.0], [457.094086, 76.0], [458.090393, 53.0], [490.203308, 37.0], [583.121582, 223.0], [584.131775, 57.0], [627.226379, 37.0], [745.179321, 115.0], [907.236023, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 123.0688 Da; putative annotation: N/A; putative formula: C7H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:3351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333732", "EXTRACTSCAN": "12193", "SCANS": "12193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9800000000-cc99b9cf51ee66002193"}, "peaks": [[57.0331, 52.0], [59.012501, 264.0], [61.658199, 36.0], [70.055496, 40.0], [71.012398, 153.0], [75.007301, 145.0], [77.316803, 45.0], [83.342903, 49.0], [85.028, 342.0], [87.007301, 84.0], [89.022903, 74.0], [95.012497, 96.0], [99.007401, 165.0], [113.023102, 322.0], [117.018501, 83.0], [119.1772, 51.0], [122.059898, 999.0], [144.0289, 56.0], [234.2034, 48.0], [298.092407, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SACCHARIC ACID (delta mass: 180.099 Da; putative annotation: N/A; putative formula: C4H8N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_26:scan:5465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333733", "EXTRACTSCAN": "12194", "SCANS": "12194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9510000000-f22594331fb1c77fde41"}, "peaks": [[57.033501, 49.0], [59.012699, 39.0], [71.012802, 28.0], [75.007599, 11.0], [83.012802, 17.0], [84.020599, 26.0], [85.012199, 17.0], [85.028397, 999.0], [85.040901, 21.0], [86.031601, 21.0], [87.007698, 16.0], [89.0233, 39.0], [101.0233, 27.0], [103.002602, 22.0], [111.007599, 44.0], [113.023499, 12.0], [115.002296, 13.0], [119.033997, 18.0], [129.018204, 119.0], [147.028702, 187.0], [153.054199, 15.0], [173.007904, 21.0], [179.055206, 30.0], [191.018799, 224.0], [197.044693, 52.0], [209.029404, 141.0], [209.0634, 24.0], [343.123596, 96.0], [389.070099, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380727-01_C23H32O6_(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid (delta mass: 516.2701 Da; putative annotation: N/A; putative formula: C22H45O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.483000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_GA12_01_8209:scan:536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333734", "EXTRACTSCAN": "12195", "SCANS": "12195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-0290200000-2983b0d90fdda1e9f5c3"}, "peaks": [[93.070999, 15.0], [137.060699, 613.0], [138.065201, 17.0], [147.081894, 35.0], [175.147202, 11.0], [187.113495, 10.0], [188.123001, 15.0], [191.142502, 11.0], [201.128296, 15.0], [203.107895, 13.0], [203.143707, 403.0], [204.147903, 17.0], [205.123795, 110.0], [207.138901, 228.0], [208.141403, 12.0], [220.113205, 53.0], [221.156006, 256.0], [247.135406, 15.0], [265.145294, 999.0], [266.148102, 87.0], [403.213593, 477.0], [404.216309, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 382.2352 Da; putative annotation: N/A; putative formula: C21H34O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333735", "EXTRACTSCAN": "12196", "SCANS": "12196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9401010000-7588d0b0d9eaf486d369"}, "peaks": [[51.174301, 47.0], [53.461399, 41.0], [55.019001, 59.0], [57.0345, 79.0], [57.3013, 45.0], [59.0112, 82.0], [59.013901, 999.0], [60.5863, 44.0], [68.992401, 71.0], [68.995903, 591.0], [71.013901, 908.0], [73.029602, 427.0], [83.013901, 107.0], [85.029503, 317.0], [89.024597, 444.0], [91.460899, 111.0], [95.014099, 63.0], [97.348099, 64.0], [99.008598, 144.0], [99.277603, 54.0], [101.024498, 594.0], [112.985603, 356.0], [113.024696, 212.0], [123.045197, 62.0], [131.035294, 170.0], [143.035706, 84.0], [149.045502, 144.0], [161.045807, 566.0], [167.034698, 149.0], [182.869003, 59.0], [191.056107, 161.0], [209.0233, 85.0], [230.609695, 61.0], [233.066895, 105.0], [244.553299, 80.0], [297.116089, 73.0], [373.848907, 69.0], [399.237793, 473.0], [531.280579, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 316.1882 Da; putative annotation: N/A; putative formula: C16H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333736", "EXTRACTSCAN": "12197", "SCANS": "12197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-9403100000-45b1cfb5bc4b4c16ba48"}, "peaks": [[59.013901, 874.0], [59.896301, 83.0], [71.013702, 532.0], [73.029602, 287.0], [74.0177, 92.0], [81.090897, 109.0], [84.315697, 98.0], [85.029297, 362.0], [89.024498, 182.0], [96.022797, 100.0], [96.831902, 90.0], [99.007896, 99.0], [101.024597, 572.0], [107.219002, 112.0], [113.024399, 230.0], [127.157303, 120.0], [146.124802, 110.0], [155.7229, 108.0], [161.046005, 246.0], [234.661804, 122.0], [308.796509, 116.0], [317.197693, 999.0], [445.3591, 139.0], [449.239288, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-one (delta mass: 35.9713 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ84_neg_1:scan:650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333737", "EXTRACTSCAN": "12198", "SCANS": "12198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-30714aaa19652ed3563f"}, "peaks": [[136.074905, 12.0], [150.055099, 42.0], [150.091293, 43.0], [153.019196, 11.0], [174.066299, 29.0], [174.147293, 12.0], [184.051605, 55.0], [194.044693, 11.0], [194.081696, 29.0], [202.061798, 999.0], [202.078903, 13.0], [214.6716, 11.0], [225.121796, 17.0], [238.041901, 14.0], [238.072998, 35.0], [238.108505, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 43.9964 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:1139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333738", "EXTRACTSCAN": "12199", "SCANS": "12199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3960000000-bfed11cf42d045469e90"}, "peaks": [[57.033699, 12.0], [59.013302, 13.0], [68.997704, 15.0], [69.033897, 27.0], [71.013298, 112.0], [73.0289, 29.0], [75.008301, 10.0], [81.033997, 27.0], [83.013496, 27.0], [83.049698, 39.0], [85.029099, 122.0], [93.034302, 23.0], [95.013603, 35.0], [95.050003, 22.0], [97.029297, 108.0], [97.065498, 53.0], [99.044502, 14.0], [107.050201, 54.0], [108.021301, 14.0], [108.045502, 22.0], [109.029297, 154.0], [109.048698, 20.0], [111.044998, 379.0], [113.024498, 40.0], [113.0606, 19.0], [123.045097, 97.0], [125.0243, 12.0], [125.0606, 33.0], [127.003601, 264.0], [127.039398, 11.0], [133.029297, 36.0], [137.024704, 11.0], [139.039993, 25.0], [141.055695, 35.0], [143.034393, 10.0], [151.026001, 271.0], [151.039902, 175.0], [157.013901, 12.0], [167.034393, 12.0], [169.050507, 141.0], [169.123306, 12.0], [183.029404, 23.0], [185.045105, 19.0], [195.029602, 131.0], [213.040298, 999.0], [213.112396, 25.0], [257.027496, 287.0], [257.1026, 108.0], [257.139191, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 187.0537 Da; putative annotation: N/A; putative formula: C13H5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E5_Bell_pepper:scan:40", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333739", "EXTRACTSCAN": "12200", "SCANS": "12200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5859000000-5c09af073520d7731ed2"}, "peaks": [[57.034, 31.0], [59.013401, 64.0], [69.034203, 14.0], [71.013298, 110.0], [72.992599, 11.0], [75.008698, 103.0], [84.013397, 46.0], [85.029099, 99.0], [87.008698, 55.0], [89.024399, 14.0], [96.9599, 29.0], [97.029602, 14.0], [99.008598, 66.0], [100.008499, 33.0], [101.024597, 13.0], [111.008598, 36.0], [113.024902, 70.0], [114.025101, 129.0], [129.020294, 204.0], [141.020706, 12.0], [142.020493, 46.0], [156.035507, 40.0], [159.030304, 39.0], [165.041107, 14.0], [172.031097, 12.0], [174.045395, 13.0], [177.041199, 13.0], [184.029495, 25.0], [186.046906, 14.0], [195.050201, 238.0], [202.041, 180.0], [204.058502, 13.0], [220.050995, 265.0], [262.064087, 12.0], [292.074493, 188.0], [322.08371, 16.0], [382.108002, 999.0], [382.157715, 16.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 334.1263 Da; putative annotation: N/A; putative formula: C12H10N14O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_D7:scan:817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333740", "EXTRACTSCAN": "12201", "SCANS": "12201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-2900000000-b6e0e46d696b17126141"}, "peaks": [[59.0131, 225.0], [71.0131, 202.0], [85.0075, 204.0], [85.333801, 109.0], [89.024101, 177.0], [89.702599, 102.0], [95.013603, 102.0], [97.029198, 129.0], [108.021599, 368.0], [109.029404, 860.0], [113.024597, 154.0], [113.060898, 235.0], [115.040199, 262.0], [135.008698, 142.0], [152.011398, 999.0], [152.206299, 117.0], [153.019302, 629.0], [154.992203, 114.0], [163.039795, 124.0], [167.035599, 368.0], [167.395798, 102.0], [171.102997, 135.0], [221.794403, 121.0], [315.071503, 190.0], [357.082611, 274.0], [487.147308, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 302.1637 Da; putative annotation: N/A; putative formula: C10H22N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333741", "EXTRACTSCAN": "12202", "SCANS": "12202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-5569000000-401aa95ffec10cb952c4"}, "peaks": [[57.033199, 62.0], [93.033203, 15.0], [99.0438, 677.0], [109.028198, 107.0], [111.044098, 30.0], [119.048798, 14.0], [120.080597, 22.0], [121.028198, 219.0], [124.0755, 80.0], [134.096298, 13.0], [135.044098, 25.0], [147.044296, 15.0], [163.039001, 24.0], [163.0755, 117.0], [176.047104, 16.0], [190.123306, 25.0], [205.086502, 592.0], [206.089401, 28.0], [217.087006, 13.0], [219.066803, 12.0], [221.081497, 54.0], [233.081894, 34.0], [257.165985, 74.0], [289.156006, 15.0], [309.114105, 19.0], [325.108398, 29.0], [327.123901, 999.0], [328.127502, 76.0], [339.124298, 52.0], [465.239807, 21.0], [481.233704, 22.0], [493.22171, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 430.345 Da; putative annotation: N/A; putative formula: C28H46O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E3:scan:1916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333742", "EXTRACTSCAN": "12203", "SCANS": "12203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0551-9322300000-228fa771884bcce6c5dd"}, "peaks": [[57.138401, 177.0], [57.3806, 140.0], [59.013401, 655.0], [71.013496, 382.0], [74.885399, 152.0], [81.903702, 187.0], [85.004799, 167.0], [89.024101, 856.0], [98.296898, 166.0], [101.024696, 288.0], [112.2145, 156.0], [119.550102, 172.0], [142.440994, 173.0], [195.672104, 224.0], [215.597, 207.0], [295.229706, 668.0], [309.089386, 194.0], [309.126007, 228.0], [362.655396, 206.0], [386.648712, 218.0], [429.337189, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 235.1017 Da; putative annotation: N/A; putative formula: C13H17NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8379:scan:407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333743", "EXTRACTSCAN": "12204", "SCANS": "12204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0219000000-2397a99b36bb17305e49"}, "peaks": [[116.053001, 33.0], [158.061005, 185.0], [164.6297, 54.0], [183.012405, 29.0], [213.110901, 45.0], [245.105499, 79.0], [254.081406, 34.0], [255.098404, 34.0], [304.362488, 16.0], [304.454987, 21.0], [304.735199, 12.0], [305.130005, 999.0], [307.826385, 13.0], [386.165009, 24.0], [457.018311, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 806.2873 Da; putative annotation: N/A; putative formula: C30H50N10O10S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E9:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333744", "EXTRACTSCAN": "12205", "SCANS": "12205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00au-9440000000-d90f1fe4a117e4429a68"}, "peaks": [[50.121899, 134.0], [51.076801, 95.0], [56.7486, 114.0], [59.0131, 450.0], [62.584801, 129.0], [62.993999, 122.0], [69.503899, 137.0], [71.013298, 599.0], [73.069298, 127.0], [78.274902, 120.0], [78.666496, 125.0], [88.063499, 138.0], [89.0242, 999.0], [99.009003, 265.0], [101.024597, 236.0], [125.024696, 537.0], [131.035202, 300.0], [149.045502, 173.0], [158.511093, 137.0], [168.044296, 141.0], [183.7267, 144.0], [222.867401, 153.0], [232.285507, 155.0], [233.067993, 562.0], [285.348297, 139.0], [293.087708, 929.0], [407.915405, 163.0], [636.190918, 153.0], [775.790222, 183.0], [832.344971, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 206.079 Da; putative annotation: N/A; putative formula: C8H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C3:scan:1859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333745", "EXTRACTSCAN": "12206", "SCANS": "12206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9130000000-5f64866a3ae255c56fea"}, "peaks": [[77.575203, 198.0], [79.957703, 999.0], [80.9655, 359.0], [81.405197, 173.0], [92.9692, 182.0], [93.795303, 168.0], [98.944397, 163.0], [105.1035, 185.0], [149.397003, 167.0], [212.002899, 829.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 116.3911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S059:scan:3610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333746", "EXTRACTSCAN": "12207", "SCANS": "12207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0405900000-aadab418b5eb0995531b"}, "peaks": [[101.026199, 32.0], [112.985199, 81.0], [113.022903, 37.0], [116.070396, 90.0], [119.035103, 133.0], [124.016602, 108.0], [125.019997, 39.0], [161.045807, 102.0], [167.020294, 418.0], [168.020294, 27.0], [179.055298, 141.0], [243.036499, 33.0], [286.062592, 47.0], [286.096008, 47.0], [340.076599, 19.0], [341.107513, 999.0], [342.113007, 149.0], [343.110809, 181.0], [409.073395, 113.0], [409.092499, 275.0], [410.067993, 28.0], [410.103088, 77.0], [411.08139, 57.0], [451.139099, 22.0], [452.023102, 119.0], [452.1474, 126.0], [452.997711, 111.0], [453.082489, 266.0], [453.129913, 30.0], [454.089691, 30.0], [454.131897, 44.0], [454.978302, 30.0], [455.101501, 513.0], [455.15741, 90.0], [456.063812, 75.0], [456.107788, 30.0], [456.121094, 60.0], [456.152008, 30.0], [457.07959, 45.0], [457.112915, 15.0], [457.144196, 119.0], [457.160095, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 263.8663 Da; putative annotation: N/A; putative formula: C7H4O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.912000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098462_n:scan:102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333747", "EXTRACTSCAN": "12208", "SCANS": "12208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-5941000000-f40b90ce9e2366cb307d"}, "peaks": [[59.012501, 463.0], [66.5811, 75.0], [71.012398, 649.0], [73.027901, 251.0], [75.007004, 122.0], [80.915398, 124.0], [83.012199, 145.0], [83.023697, 181.0], [85.028, 216.0], [89.023003, 598.0], [95.012398, 103.0], [96.958702, 368.0], [97.028, 169.0], [99.007401, 133.0], [101.023102, 799.0], [102.9869, 76.0], [105.576599, 76.0], [113.023003, 999.0], [118.964798, 355.0], [119.033501, 227.0], [129.017899, 89.0], [131.0336, 110.0], [142.974304, 148.0], [143.033707, 272.0], [152.916702, 149.0], [158.977493, 419.0], [161.044693, 541.0], [174.954895, 398.0], [179.055298, 266.0], [180.911499, 248.0], [180.998199, 166.0], [196.976501, 244.0], [199.008606, 202.0], [202.987198, 139.0], [212.971695, 203.0], [214.9879, 230.0], [221.066101, 654.0], [230.925507, 155.0], [244.905106, 195.0], [248.936493, 100.0], [259.028412, 95.0], [270.923798, 106.0], [279.548492, 85.0], [286.916595, 211.0], [288.934692, 627.0], [289.042297, 339.0], [305.024414, 262.0], [357.104492, 446.0], [378.962585, 301.0], [384.142914, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00828 Isorhamnetin-3,7-di-O-glucoside (delta mass: 79.9582 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:2946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333748", "EXTRACTSCAN": "12209", "SCANS": "12209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0004901000-233fadbaab751717054f"}, "peaks": [[240.999802, 32.0], [241.003403, 36.0], [313.033997, 38.0], [313.039307, 35.0], [315.034088, 77.0], [315.03949, 251.0], [315.0448, 460.0], [315.05011, 648.0], [315.055389, 558.0], [315.060699, 338.0], [315.06601, 136.0], [315.071289, 37.0], [316.049408, 50.0], [316.054688, 64.0], [316.060089, 49.0], [357.054291, 50.0], [357.060699, 70.0], [357.067108, 60.0], [357.073486, 36.0], [476.064514, 34.0], [476.074402, 111.0], [476.084198, 205.0], [476.094086, 289.0], [476.103912, 251.0], [476.1138, 153.0], [476.123596, 62.0], [477.061005, 33.0], [477.070892, 106.0], [477.080688, 355.0], [477.090607, 680.0], [477.100494, 999.0], [477.110413, 914.0], [477.1203, 568.0], [477.130188, 249.0], [477.140015, 69.0], [478.089996, 75.0], [478.099915, 122.0], [478.109802, 139.0], [478.11969, 98.0], [478.129608, 53.0], [519.111328, 42.0], [519.122375, 38.0], [639.117615, 63.0], [639.132874, 133.0], [639.148315, 209.0], [639.163574, 216.0], [639.178894, 142.0], [639.194214, 71.0], [640.14563, 33.0], [640.160889, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-myo-Inositol, 1-[2-hydroxy-3-[(1-oxo-9,12-octadecadienyl)oxy]propyl hydrogen phosphate], [S-(Z,Z)]- (delta mass: 493.319 Da; putative annotation: N/A; putative formula: C31H43NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1088.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333749", "EXTRACTSCAN": "12210", "SCANS": "12210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0863090000-b6dfc7265b89375f807b"}, "peaks": [[78.958397, 64.0], [78.959, 67.0], [78.959702, 41.0], [152.987793, 48.0], [152.989594, 118.0], [152.991394, 349.0], [152.993195, 671.0], [152.994995, 999.0], [152.996796, 945.0], [152.998596, 588.0], [153.000397, 257.0], [153.002197, 52.0], [222.996597, 59.0], [222.999695, 87.0], [223.002899, 81.0], [223.005997, 49.0], [241.004105, 115.0], [241.007599, 217.0], [241.0112, 314.0], [241.014694, 280.0], [241.018295, 170.0], [241.021805, 67.0], [279.219513, 72.0], [279.223999, 210.0], [279.228394, 357.0], [279.232788, 454.0], [279.237213, 344.0], [279.241699, 197.0], [279.246094, 61.0], [315.034485, 103.0], [315.039795, 242.0], [315.045105, 394.0], [315.050415, 441.0], [315.055695, 303.0], [315.061005, 158.0], [315.066315, 42.0], [595.236877, 56.0], [595.250671, 203.0], [595.264526, 506.0], [595.27832, 834.0], [595.292114, 971.0], [595.305786, 691.0], [595.31958, 377.0], [595.333374, 114.0], [596.258301, 47.0], [596.272095, 100.0], [596.285889, 156.0], [596.299683, 158.0], [596.313477, 101.0], [596.327271, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 658.4665 Da; putative annotation: N/A; putative formula: C47H63P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.528000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333750", "EXTRACTSCAN": "12211", "SCANS": "12211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6930010000-437af05bfccb6df9690d"}, "peaks": [[59.012798, 931.0], [68.994797, 76.0], [71.012901, 314.0], [72.992203, 79.0], [73.028503, 436.0], [74.070503, 56.0], [76.372398, 61.0], [83.049698, 56.0], [85.028603, 236.0], [87.007896, 333.0], [87.044296, 143.0], [87.653198, 64.0], [89.023499, 316.0], [101.023399, 308.0], [103.0392, 305.0], [109.028503, 76.0], [112.984398, 95.0], [113.024101, 68.0], [115.039101, 451.0], [119.034103, 123.0], [127.039101, 175.0], [131.034195, 617.0], [139.974899, 60.0], [143.034103, 880.0], [145.049606, 308.0], [163.060394, 641.0], [205.071304, 999.0], [206.075897, 90.0], [219.214096, 127.0], [219.237396, 95.0], [225.186096, 386.0], [349.241913, 186.0], [350.244507, 180.0], [535.309875, 329.0], [536.316528, 172.0], [746.329712, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 293.3788 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_B_3_NEG_C18:scan:12146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333751", "EXTRACTSCAN": "12212", "SCANS": "12212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vj-6700900000-9f116b91c1258227705e"}, "peaks": [[56.8316, 181.0], [60.1563, 184.0], [68.799797, 203.0], [78.9589, 999.0], [94.014099, 221.0], [96.959999, 393.0], [122.323196, 240.0], [140.012299, 290.0], [149.335907, 390.0], [149.346298, 302.0], [158.115799, 226.0], [168.042999, 519.0], [168.990005, 394.0], [196.037704, 352.0], [385.103088, 217.0], [418.377808, 983.0], [444.358795, 816.0], [462.304199, 444.0], [462.367615, 998.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 192.0633 Da; putative annotation: N/A; putative formula: C7H12O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-2-E098_IR002__066:scan:3936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333752", "EXTRACTSCAN": "12213", "SCANS": "12213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-8172b1f28ebcf2771ee7"}, "peaks": [[76.106903, 11.0], [79.952499, 12.0], [88.375, 13.0], [90.3209, 11.0], [123.043701, 112.0], [151.038696, 999.0], [180.948105, 11.0], [230.593704, 13.0], [236.703598, 12.0], [268.01001, 11.0], [313.092407, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 194.0577 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333753", "EXTRACTSCAN": "12214", "SCANS": "12214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-1900000000-41589bb6c9e5725be912"}, "peaks": [[51.472698, 31.0], [59.012501, 71.0], [61.559101, 31.0], [62.004799, 34.0], [67.017601, 46.0], [68.996803, 125.0], [69.238899, 272.0], [71.012199, 44.0], [84.953201, 35.0], [95.012604, 305.0], [96.046799, 32.0], [96.7761, 53.0], [96.781601, 80.0], [101.022903, 54.0], [108.020103, 374.0], [109.027901, 123.0], [119.048401, 40.0], [121.027199, 33.0], [122.036301, 50.0], [123.007301, 809.0], [123.043602, 173.0], [126.721199, 31.0], [132.020203, 60.0], [137.022705, 113.0], [137.058899, 34.0], [138.030594, 163.0], [149.749802, 35.0], [150.030807, 139.0], [151.039001, 72.0], [153.054504, 85.0], [162.031006, 67.0], [165.056595, 34.0], [166.997498, 354.0], [177.054199, 62.0], [178.025497, 241.0], [182.020905, 780.0], [193.049805, 605.0], [196.036194, 87.0], [197.044601, 999.0], [227.941299, 38.0], [302.080292, 37.0], [317.102509, 110.0], [347.114594, 64.0], [390.658203, 38.0], [391.103912, 129.0], [391.196411, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aurantio-obtusin (delta mass: 196.0726 Da; putative annotation: N/A; putative formula: C4H13N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333754", "EXTRACTSCAN": "12215", "SCANS": "12215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0349000000-acd0525f8499c066e7b4"}, "peaks": [[122.036499, 19.0], [149.022705, 45.0], [150.031799, 260.0], [151.035904, 17.0], [161.024399, 14.0], [164.044403, 14.0], [165.054993, 299.0], [180.042206, 38.0], [195.065796, 28.0], [227.034698, 20.0], [243.032806, 13.0], [268.036102, 10.0], [270.019287, 19.0], [271.022797, 95.0], [285.038788, 60.0], [297.044495, 12.0], [298.04541, 12.0], [299.019409, 647.0], [300.019806, 33.0], [311.053894, 38.0], [313.03421, 175.0], [314.042908, 999.0], [315.048096, 53.0], [327.053589, 26.0], [328.05719, 40.0], [329.011505, 14.0], [329.0672, 547.0], [330.07431, 26.0], [403.058502, 10.0], [433.082306, 15.0], [462.120789, 11.0], [477.128113, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 164.0963 Da; putative annotation: N/A; putative formula: C9H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:9333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333755", "EXTRACTSCAN": "12216", "SCANS": "12216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-6197000000-56c7e9622d7c6bc671f7"}, "peaks": [[98.028801, 999.0], [109.019302, 90.0], [130.086304, 66.0], [210.074905, 919.0], [286.151001, 390.0], [374.149994, 335.0], [374.163696, 781.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(Chloromethyl)spiro[[1,3]dioxolane-2,3'-indolin]-2'-one (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333756", "EXTRACTSCAN": "12217", "SCANS": "12217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-0390000000-ac82498ea25d52689f84"}, "peaks": [[90.973, 56.0], [92.205299, 59.0], [94.087799, 66.0], [96.6632, 66.0], [122.775299, 64.0], [140.051498, 73.0], [170.010895, 72.0], [174.054092, 670.0], [197.309998, 57.0], [202.049896, 926.0], [238.0271, 999.0], [255.197495, 70.0], [274.004791, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 90.0356 Da; putative annotation: N/A; putative formula: CH6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:58:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333757", "EXTRACTSCAN": "12218", "SCANS": "12218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1490000000-60ec4508bf673a4a625c"}, "peaks": [[72.019302, 18.0], [80.051102, 19.0], [83.8964, 22.0], [95.214302, 21.0], [95.736504, 20.0], [98.108803, 20.0], [99.010002, 85.0], [100.706703, 19.0], [102.606201, 19.0], [107.003403, 17.0], [110.025398, 20.0], [120.628403, 21.0], [136.040207, 29.0], [140.035706, 46.0], [150.018906, 36.0], [164.034393, 154.0], [164.390701, 20.0], [166.048599, 75.0], [168.028702, 22.0], [179.776794, 18.0], [181.036407, 26.0], [208.060699, 25.0], [210.039703, 999.0], [252.051804, 125.0], [277.301086, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 150.1039 Da; putative annotation: N/A; putative formula: C10H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333758", "EXTRACTSCAN": "12219", "SCANS": "12219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lk9-6902000000-2f0045c6697180154f61"}, "peaks": [[57.0331, 139.0], [59.012501, 999.0], [61.986801, 78.0], [71.012604, 345.0], [72.991699, 110.0], [73.028099, 323.0], [75.090302, 43.0], [83.012398, 128.0], [85.028099, 66.0], [87.007004, 49.0], [87.085999, 44.0], [87.432198, 42.0], [88.986603, 120.0], [89.022903, 290.0], [95.628601, 41.0], [101.023003, 547.0], [102.132103, 47.0], [111.007401, 44.0], [113.022797, 123.0], [115.999496, 42.0], [119.033401, 93.0], [121.028099, 129.0], [123.0429, 50.0], [125.023102, 92.0], [128.034698, 67.0], [131.033905, 43.0], [131.184494, 42.0], [135.043594, 164.0], [143.033203, 62.0], [149.095901, 400.0], [153.090698, 202.0], [161.023193, 111.0], [161.044601, 69.0], [165.018005, 299.0], [167.070099, 120.0], [167.106598, 900.0], [179.033798, 70.0], [225.087906, 47.0], [240.079407, 41.0], [242.056702, 69.0], [243.161301, 46.0], [254.059006, 78.0], [282.052795, 53.0], [301.072998, 96.0], [301.107391, 212.0], [307.502014, 48.0], [313.071198, 159.0], [313.107788, 385.0], [408.818298, 51.0], [443.907898, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 126.0679 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47LM_BESC-388-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run141:scan:2400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333759", "EXTRACTSCAN": "12220", "SCANS": "12220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-6904000000-93b88b54730aa8f97bc9"}, "peaks": [[55.018101, 17.0], [57.0336, 16.0], [58.005299, 20.0], [59.013199, 165.0], [67.788803, 11.0], [71.013397, 470.0], [72.149696, 12.0], [72.9925, 36.0], [73.0289, 89.0], [81.025902, 13.0], [83.013397, 38.0], [83.458397, 12.0], [85.029198, 140.0], [87.008301, 28.0], [89.024101, 476.0], [89.300797, 13.0], [95.050102, 28.0], [96.9599, 66.0], [99.008698, 62.0], [101.024399, 482.0], [107.050102, 31.0], [109.144699, 17.0], [113.024399, 277.0], [119.034897, 239.0], [125.0242, 46.0], [125.060402, 29.0], [131.034698, 25.0], [143.035004, 88.0], [143.071198, 81.0], [147.031204, 15.0], [149.045502, 27.0], [157.050705, 159.0], [159.029907, 74.0], [161.045502, 668.0], [179.055801, 165.0], [224.6259, 15.0], [225.113297, 38.0], [238.108597, 18.0], [305.069397, 223.0], [305.12381, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Creatinine (delta mass: 42.0131 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "154.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC07_Hilic_neg:scan:7453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333760", "EXTRACTSCAN": "12221", "SCANS": "12221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ar-9700000000-b3e94a64c921c5d4071f"}, "peaks": [[65.016403, 884.0], [65.9981, 198.0], [67.028999, 399.0], [68.0168, 502.0], [76.971298, 107.0], [82.033401, 110.0], [82.042297, 110.0], [83.028, 999.0], [84.010101, 893.0], [96.962303, 360.0], [111.034401, 963.0], [112.050499, 516.0], [124.054497, 407.0], [127.013496, 412.0], [136.016296, 710.0], [136.9263, 214.0], [136.938599, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Echoside C (delta mass: 176.0367 Da; putative annotation: N/A; putative formula: C4H8N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_101NEG:scan:4432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333761", "EXTRACTSCAN": "12222", "SCANS": "12222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-3750924000-a07738b06042a29a4ff9"}, "peaks": [[71.014198, 16.0], [75.009102, 16.0], [79.957703, 84.0], [80.9655, 20.0], [85.0299, 112.0], [87.009201, 17.0], [95.014397, 57.0], [96.960602, 79.0], [99.0093, 41.0], [103.004204, 13.0], [113.025002, 218.0], [115.004204, 12.0], [117.019897, 15.0], [121.030197, 16.0], [129.020203, 16.0], [165.056793, 34.0], [166.0634, 13.0], [175.025803, 43.0], [178.064606, 20.0], [179.072495, 322.0], [193.088394, 86.0], [210.992996, 13.0], [254.983505, 45.0], [259.03009, 167.0], [273.045898, 339.0], [373.168091, 25.0], [453.125702, 999.0], [549.201782, 326.0], [619.732422, 14.0], [628.739929, 18.0], [629.15918, 505.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 294.2188 Da; putative annotation: (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid; putative formula: C18H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333762", "EXTRACTSCAN": "12223", "SCANS": "12223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9533300000-0768801eabeb6152eb3a"}, "peaks": [[50.864799, 28.0], [52.587101, 45.0], [55.0173, 60.0], [57.033001, 81.0], [58.004501, 39.0], [59.009899, 38.0], [59.012501, 548.0], [71.012398, 582.0], [72.991501, 90.0], [73.028099, 167.0], [75.100601, 27.0], [79.2826, 25.0], [83.0121, 94.0], [85.027901, 314.0], [87.007202, 72.0], [87.043602, 176.0], [87.120697, 25.0], [89.022903, 338.0], [91.799103, 189.0], [95.012299, 57.0], [97.027901, 56.0], [99.007401, 85.0], [101.023003, 495.0], [113.022903, 273.0], [119.033401, 119.0], [125.023003, 40.0], [133.028, 30.0], [135.044098, 217.0], [161.023102, 326.0], [162.026505, 35.0], [163.0755, 65.0], [171.101196, 40.0], [175.050598, 37.0], [179.032303, 64.0], [197.043594, 44.0], [204.881805, 29.0], [212.2686, 25.0], [223.169693, 769.0], [225.492706, 26.0], [230.060196, 43.0], [235.169296, 75.0], [275.201904, 88.0], [293.211212, 320.0], [311.22229, 956.0], [311.258209, 53.0], [346.143097, 29.0], [353.231689, 54.0], [429.703308, 31.0], [455.263489, 49.0], [473.274689, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 164.0471 Da; putative annotation: HYDROXYPHENYLLACTIC ACID; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:1945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333763", "EXTRACTSCAN": "12224", "SCANS": "12224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6906000000-96f23e997e1598c90991"}, "peaks": [[57.033199, 18.0], [58.004601, 20.0], [59.009602, 16.0], [59.012501, 427.0], [63.117699, 15.0], [70.586899, 15.0], [71.012497, 186.0], [72.9916, 63.0], [73.028198, 30.0], [75.007401, 21.0], [85.028297, 50.0], [87.007301, 25.0], [88.318604, 16.0], [89.023102, 60.0], [92.7136, 15.0], [93.032997, 26.0], [95.012703, 24.0], [97.028, 24.0], [99.007004, 20.0], [101.023003, 72.0], [103.002296, 23.0], [106.816299, 15.0], [107.049004, 31.0], [109.028198, 30.0], [111.007301, 40.0], [113.023003, 39.0], [119.033997, 33.0], [119.048698, 303.0], [121.028, 21.0], [123.043404, 32.0], [125.023201, 22.0], [134.0354, 27.0], [135.043503, 138.0], [135.080505, 16.0], [137.022995, 22.0], [137.059006, 22.0], [149.095993, 20.0], [151.039001, 19.0], [163.038696, 365.0], [163.583603, 17.0], [175.041504, 16.0], [181.049393, 72.0], [195.064697, 15.0], [237.076996, 26.0], [255.0858, 23.0], [270.222107, 18.0], [299.076691, 46.0], [299.113312, 23.0], [343.068115, 56.0], [343.10321, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-p-Coumaroylquinic acid (delta mass: 174.0525 Da; putative annotation: (-)-Quinic acid; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:4346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333764", "EXTRACTSCAN": "12225", "SCANS": "12225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5901100000-1c35734fa7d01dd2ccaa"}, "peaks": [[50.223499, 66.0], [51.858898, 64.0], [54.026199, 65.0], [57.870201, 57.0], [59.393002, 67.0], [63.313099, 57.0], [65.246803, 78.0], [72.9291, 58.0], [73.5075, 65.0], [77.171097, 63.0], [78.343102, 63.0], [79.824402, 57.0], [87.600304, 69.0], [89.903198, 62.0], [91.9133, 177.0], [93.034203, 139.0], [94.047401, 67.0], [104.786797, 74.0], [117.805199, 65.0], [127.715302, 69.0], [128.270996, 65.0], [134.4646, 70.0], [137.419403, 64.0], [163.039993, 128.0], [164.468399, 79.0], [173.045502, 217.0], [185.818893, 82.0], [191.056, 999.0], [269.992615, 86.0], [307.302612, 76.0], [330.073914, 84.0], [337.092987, 244.0], [459.927704, 80.0], [461.356598, 77.0], [470.798187, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 232.1313 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A10_Peach_Peach1:scan:671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333765", "EXTRACTSCAN": "12226", "SCANS": "12226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7902000000-0a49d0bfa7b87927f6aa"}, "peaks": [[57.033901, 62.0], [59.013199, 339.0], [61.987598, 109.0], [69.333801, 44.0], [71.013199, 616.0], [71.712402, 50.0], [73.029297, 239.0], [85.028999, 216.0], [89.0243, 118.0], [97.065804, 92.0], [99.008499, 75.0], [101.024399, 528.0], [113.024803, 347.0], [115.076401, 52.0], [133.290695, 51.0], [145.590607, 59.0], [159.030197, 66.0], [161.046402, 999.0], [163.3508, 54.0], [195.065796, 61.0], [203.715897, 63.0], [277.129913, 94.0], [304.346893, 61.0], [347.1716, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381059-01!5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid (delta mass: 186.1249 Da; putative annotation: Decanoic acid, 3,5-dihydroxy-; putative formula: C10H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.505000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090006:Yeast_dd_neg_5_lipid_2D_RP_HILIC:scan:1029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333766", "EXTRACTSCAN": "12227", "SCANS": "12227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1390000000-f1d8b64074e86cd59336"}, "peaks": [[59.013599, 118.0], [85.029099, 37.0], [99.0812, 11.0], [167.107605, 40.0], [185.118195, 440.0], [203.128799, 999.0], [203.146805, 18.0], [212.6716, 38.0], [245.139694, 73.0], [353.23291, 34.0], [371.244995, 41.0], [389.252899, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 224.1162 Da; putative annotation: Massbank:PR309064 Pyroglutamyl-Isoleucine; putative formula: C11H16N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333767", "EXTRACTSCAN": "12228", "SCANS": "12228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-8940000000-f1cd7bc65ae1623e4870"}, "peaks": [[55.6353, 22.0], [57.005901, 21.0], [57.033199, 20.0], [58.790298, 20.0], [59.0098, 35.0], [59.012501, 479.0], [61.168201, 22.0], [61.987, 210.0], [62.292, 18.0], [63.657799, 21.0], [71.012497, 151.0], [72.991501, 50.0], [75.007103, 22.0], [75.147301, 25.0], [75.163498, 23.0], [77.783997, 24.0], [82.028503, 121.0], [82.8218, 23.0], [84.129501, 27.0], [85.028397, 36.0], [88.986801, 58.0], [89.023003, 469.0], [101.023102, 159.0], [109.1157, 23.0], [112.038498, 26.0], [113.023201, 88.0], [116.669998, 22.0], [119.033501, 76.0], [121.770699, 25.0], [126.090797, 24.0], [130.086105, 375.0], [137.022995, 53.0], [141.102097, 97.0], [154.427307, 29.0], [155.033798, 42.0], [162.804504, 27.0], [177.018204, 87.0], [178.021896, 72.0], [182.045898, 34.0], [197.128693, 814.0], [197.146805, 46.0], [241.119003, 999.0], [253.072296, 55.0], [269.483612, 25.0], [279.110992, 23.0], [313.07959, 32.0], [313.139587, 110.0], [374.319885, 22.0], [403.160889, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 208.11 Da; putative annotation: Tuberonic acid; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333768", "EXTRACTSCAN": "12229", "SCANS": "12229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9803000000-62bc79beaf6800c1769d"}, "peaks": [[59.013199, 952.0], [71.013397, 251.0], [72.992798, 24.0], [73.028999, 79.0], [75.0084, 60.0], [83.013702, 17.0], [85.029297, 79.0], [89.024498, 17.0], [95.014, 15.0], [96.960197, 23.0], [99.008598, 42.0], [101.024498, 169.0], [113.024597, 138.0], [124.053001, 11.0], [143.035599, 32.0], [159.030106, 75.0], [161.0457, 999.0], [165.091797, 91.0], [193.052002, 13.0], [327.145996, 97.0], [387.177795, 313.0], [387.311401, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 176.0652 Da; putative annotation: N/A; putative formula: C3H8N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_90_Top10_posneg:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333769", "EXTRACTSCAN": "12230", "SCANS": "12230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-6900000000-3733804ff5c899ef08b9"}, "peaks": [[59.0135, 169.0], [71.012901, 175.0], [71.0131, 388.0], [71.013397, 619.0], [71.013702, 660.0], [71.014, 436.0], [71.014297, 216.0], [72.992302, 258.0], [72.992599, 452.0], [72.992897, 602.0], [72.993103, 483.0], [72.993401, 284.0], [85.028801, 367.0], [85.029198, 608.0], [85.029602, 713.0], [85.0299, 508.0], [85.030296, 277.0], [86.032501, 181.0], [86.032898, 217.0], [87.008797, 216.0], [87.009102, 180.0], [95.013901, 176.0], [103.003998, 178.0], [113.022903, 215.0], [113.023499, 532.0], [113.024002, 874.0], [113.024597, 999.0], [113.0252, 700.0], [113.025703, 375.0], [114.026604, 171.0], [114.027199, 301.0], [114.027802, 401.0], [114.028297, 323.0], [114.0289, 191.0], [174.056, 176.0], [175.057495, 220.0], [175.058594, 368.0], [175.059692, 434.0], [175.060806, 311.0], [175.061905, 171.0], [193.033096, 314.0], [193.034302, 536.0], [193.035599, 676.0], [193.036896, 510.0], [193.038193, 293.0], [194.036606, 218.0], [194.037903, 367.0], [194.0392, 443.0], [194.040405, 327.0], [194.041702, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 101.9273 Da; putative annotation: N/A; putative formula: C2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:5079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333770", "EXTRACTSCAN": "12231", "SCANS": "12231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-4940000000-18befde5cf1e0cee8e6d"}, "peaks": [[59.013699, 226.0], [60.657398, 42.0], [71.013802, 358.0], [72.4897, 34.0], [73.029404, 115.0], [74.423698, 47.0], [77.756897, 40.0], [85.029198, 123.0], [89.0242, 141.0], [89.115799, 35.0], [97.029404, 69.0], [101.0243, 616.0], [102.433701, 36.0], [113.024399, 78.0], [115.040001, 66.0], [154.990601, 448.0], [161.046295, 57.0], [163.060898, 999.0], [191.499893, 46.0], [215.011902, 481.0], [218.983398, 114.0], [236.994003, 358.0], [283.120789, 57.0], [283.264587, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of uridine (delta mass: 490.3666 Da; putative annotation: N/A; putative formula: C31H54S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_10RF15467_NEG:scan:2578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333771", "EXTRACTSCAN": "12232", "SCANS": "12232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1290000000-058a278511622425fb49"}, "peaks": [[61.987099, 122.0], [97.005997, 13.0], [110.023499, 65.0], [111.0187, 247.0], [152.034103, 26.0], [153.029404, 17.0], [200.055603, 101.0], [243.061905, 999.0], [255.232605, 22.0], [443.349304, 13.0], [555.379517, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 394.2009 Da; putative annotation: N/A; putative formula: C14H32N6O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:1149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333772", "EXTRACTSCAN": "12233", "SCANS": "12233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8711910000-44c2ff460536415f403e"}, "peaks": [[55.833099, 25.0], [56.452599, 28.0], [56.778599, 27.0], [59.012402, 103.0], [63.012901, 28.0], [67.695, 131.0], [71.012703, 243.0], [73.028503, 47.0], [88.915001, 25.0], [89.023399, 259.0], [99.007698, 31.0], [101.0233, 182.0], [112.984497, 35.0], [113.0233, 104.0], [131.034195, 127.0], [138.663803, 30.0], [149.044601, 215.0], [161.0448, 142.0], [191.055405, 32.0], [235.098999, 28.0], [237.076797, 85.0], [251.093002, 47.0], [279.088715, 27.0], [300.26239, 24.0], [358.480804, 24.0], [365.19751, 183.0], [430.058197, 27.0], [459.763702, 29.0], [497.240295, 999.0], [543.251099, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381165-01!5,7-dihydroxy-2-phenyl-6,8-bis[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 578.1583 Da; putative annotation: N/A; putative formula: C26H32N2O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1155.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_RE4_01_3174:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333773", "EXTRACTSCAN": "12234", "SCANS": "12234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0016290000-2587b4807aa1032c063b"}, "peaks": [[134.040207, 13.0], [160.0121, 15.0], [163.037994, 15.0], [185.014496, 11.0], [203.038406, 16.0], [221.045593, 18.0], [233.047302, 10.0], [235.077698, 11.0], [236.082993, 10.0], [276.926086, 11.0], [281.082611, 116.0], [291.062805, 17.0], [295.077606, 14.0], [307.061188, 14.0], [309.071594, 32.0], [335.061798, 14.0], [337.071686, 389.0], [349.069397, 47.0], [361.098999, 14.0], [367.08139, 218.0], [368.086395, 28.0], [397.07959, 33.0], [397.118103, 24.0], [457.113708, 231.0], [458.113708, 24.0], [487.127289, 63.0], [577.154785, 999.0], [578.162903, 175.0], [578.229675, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E35_NEG:scan:97", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333774", "EXTRACTSCAN": "12235", "SCANS": "12235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c9-9220000000-0a7c6653b226c4f5e8db"}, "peaks": [[55.017601, 78.0], [57.033199, 102.0], [59.012501, 887.0], [68.996803, 66.0], [69.033302, 94.0], [70.171097, 133.0], [71.008904, 71.0], [71.012497, 852.0], [72.991798, 446.0], [73.028198, 267.0], [75.0075, 439.0], [76.969002, 69.0], [78.957802, 636.0], [79.951599, 67.0], [79.956001, 853.0], [80.956299, 41.0], [80.963898, 999.0], [83.012398, 163.0], [83.049004, 60.0], [85.028198, 813.0], [87.0075, 244.0], [89.023102, 63.0], [90.2127, 38.0], [93.033203, 46.0], [95.012604, 95.0], [97.028099, 82.0], [99.007599, 304.0], [101.023003, 580.0], [103.002197, 42.0], [107.048698, 37.0], [109.028099, 72.0], [109.039597, 38.0], [111.007301, 39.0], [111.044098, 45.0], [113.023201, 427.0], [120.958504, 141.0], [121.265297, 47.0], [129.017807, 88.0], [141.017807, 54.0], [147.011093, 69.0], [153.017502, 82.0], [163.445908, 44.0], [191.001007, 98.0], [191.019897, 108.0], [216.904495, 87.0], [217.034897, 87.0], [234.912399, 279.0], [234.989899, 325.0], [235.045502, 854.0], [235.082108, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 376.3185 Da; putative annotation: N/A; putative formula: C18H36N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:12750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333775", "EXTRACTSCAN": "12236", "SCANS": "12236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-8900200000-8f466bb43beaeb43c5bb"}, "peaks": [[55.457199, 99.0], [55.821499, 90.0], [57.356602, 98.0], [58.801498, 98.0], [59.013, 445.0], [61.9874, 122.0], [63.243698, 96.0], [65.127602, 101.0], [71.0131, 644.0], [73.028801, 344.0], [81.375504, 142.0], [85.0289, 316.0], [85.576897, 121.0], [89.024002, 504.0], [97.029503, 130.0], [99.008499, 150.0], [101.024101, 999.0], [112.985497, 396.0], [113.024399, 772.0], [119.035103, 179.0], [123.237198, 110.0], [129.344803, 125.0], [131.343597, 127.0], [132.842499, 109.0], [143.0345, 223.0], [161.045593, 479.0], [169.013794, 167.0], [173.063904, 122.0], [278.703186, 126.0], [296.498199, 132.0], [296.727509, 149.0], [386.903687, 155.0], [487.736115, 156.0], [491.35849, 574.0], [492.361908, 271.0], [512.389282, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 378.2014 Da; putative annotation: N/A; putative formula: C17H26N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:11547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333776", "EXTRACTSCAN": "12237", "SCANS": "12237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901000000-9a7f4c7c628cab7bc0be"}, "peaks": [[50.027199, 38.0], [57.054798, 43.0], [57.774899, 43.0], [58.234699, 44.0], [65.069801, 61.0], [67.5783, 41.0], [68.898399, 51.0], [71.013397, 60.0], [73.028999, 73.0], [75.5103, 46.0], [76.5914, 48.0], [78.958504, 53.0], [79.233398, 47.0], [84.800102, 46.0], [91.9142, 92.0], [93.034302, 196.0], [99.008499, 71.0], [111.045097, 450.0], [112.985603, 999.0], [113.052002, 52.0], [125.0242, 51.0], [136.076797, 52.0], [137.024094, 115.0], [155.034805, 111.0], [169.014297, 135.0], [171.1026, 80.0], [173.045395, 546.0], [193.084305, 82.0], [216.816895, 53.0], [233.115707, 54.0], [245.240799, 48.0], [293.118713, 54.0], [296.043701, 55.0], [300.999298, 92.0], [303.905212, 59.0], [327.216614, 78.0], [339.931213, 57.0], [357.79071, 53.0], [456.514313, 59.0], [459.415497, 58.0], [494.225098, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolone (delta mass: 43.0545 Da; putative annotation: N/A; putative formula: CH5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:2081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333777", "EXTRACTSCAN": "12238", "SCANS": "12238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-2c6906bf9d0c09bd05e1"}, "peaks": [[59.0131, 23.0], [59.013302, 33.0], [59.0135, 32.0], [65.997704, 22.0], [65.997902, 42.0], [65.998199, 60.0], [65.998497, 54.0], [65.998703, 34.0], [71.049202, 24.0], [71.0495, 62.0], [71.049797, 103.0], [71.050102, 119.0], [71.0504, 84.0], [71.050697, 45.0], [79.956703, 20.0], [79.957001, 33.0], [79.957397, 39.0], [79.957703, 27.0], [83.050102, 27.0], [83.050499, 26.0], [102.034302, 22.0], [102.034698, 33.0], [102.035202, 31.0], [107.049301, 48.0], [107.049797, 83.0], [107.050301, 104.0], [107.050903, 78.0], [107.051399, 43.0], [125.095596, 48.0], [125.096298, 98.0], [125.097, 150.0], [125.097603, 145.0], [125.098297, 92.0], [125.0989, 42.0], [144.041, 23.0], [144.041794, 29.0], [144.042694, 85.0], [144.043503, 296.0], [144.044296, 624.0], [144.045105, 975.0], [144.045898, 999.0], [144.046799, 653.0], [144.047607, 323.0], [144.048401, 90.0], [144.049194, 24.0], [187.095505, 35.0], [187.096695, 59.0], [187.0979, 66.0], [187.099106, 45.0], [187.100296, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 362.1938 Da; putative annotation: N/A; putative formula: C17H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:10654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333778", "EXTRACTSCAN": "12239", "SCANS": "12239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5960000000-07a44cd0bf3905650261"}, "peaks": [[50.166698, 29.0], [57.033699, 33.0], [57.520401, 30.0], [59.013, 306.0], [65.021599, 31.0], [68.372803, 32.0], [71.0131, 95.0], [73.028801, 123.0], [74.2453, 31.0], [83.049698, 44.0], [85.028999, 60.0], [87.595497, 35.0], [89.024002, 277.0], [89.4729, 31.0], [91.913696, 109.0], [96.4235, 33.0], [99.513901, 33.0], [101.024101, 482.0], [102.027496, 36.0], [103.039803, 191.0], [104.785202, 36.0], [115.040001, 65.0], [119.034897, 75.0], [125.024696, 43.0], [141.841202, 43.0], [143.034805, 70.0], [145.050797, 105.0], [163.061096, 742.0], [164.064697, 71.0], [169.013901, 84.0], [193.520004, 39.0], [205.071594, 158.0], [211.133896, 999.0], [212.137299, 158.0], [237.204498, 40.0], [253.093307, 141.0], [376.154999, 53.0], [408.352112, 36.0], [410.071899, 41.0], [466.508789, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 60.0222 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:5680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333779", "EXTRACTSCAN": "12240", "SCANS": "12240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9123000000-13153c2a5fce8327ade8"}, "peaks": [[57.036098, 59.0], [58.005001, 25.0], [58.5285, 25.0], [59.011101, 89.0], [62.963902, 30.0], [78.723801, 30.0], [78.958397, 999.0], [79.094597, 25.0], [96.968803, 148.0], [98.32, 25.0], [99.015198, 25.0], [114.998497, 25.0], [120.966698, 25.0], [129.021301, 25.0], [131.033997, 25.0], [133.016998, 25.0], [138.980698, 59.0], [147.028397, 25.0], [155.043396, 25.0], [171.003296, 30.0], [185.977493, 25.0], [196.914398, 25.0], [212.929306, 25.0], [219.074005, 25.0], [223.010406, 25.0], [241.009903, 349.0], [282.037415, 25.0], [300.053009, 59.0], [301.029999, 484.0], [319.042908, 30.0], [319.236206, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 44.0949 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:15:scan:3386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333780", "EXTRACTSCAN": "12241", "SCANS": "12241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0930000000-8db44bdf89fa7b5abcec"}, "peaks": [[73.029701, 14.0], [112.986801, 26.0], [115.088898, 523.0], [116.072998, 30.0], [125.0728, 67.0], [129.104294, 55.0], [144.045593, 15.0], [157.076004, 24.0], [158.060196, 16.0], [168.138199, 48.0], [182.988098, 15.0], [185.070602, 999.0], [186.074097, 52.0], [211.144608, 204.0], [229.061798, 21.0], [229.098099, 152.0], [229.155899, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 288.0848 Da; putative annotation: N/A; putative formula: C15H17N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_4_T10_NEG:scan:4244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333781", "EXTRACTSCAN": "12242", "SCANS": "12242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9410000000-fdb4718c0f203b08bf21"}, "peaks": [[59.012402, 204.0], [59.012798, 470.0], [59.013302, 632.0], [59.013699, 520.0], [59.014099, 221.0], [71.012199, 376.0], [71.012802, 705.0], [71.013397, 999.0], [71.013901, 859.0], [71.014503, 505.0], [71.015099, 179.0], [72.991898, 144.0], [72.9925, 167.0], [76.625801, 155.0], [76.626503, 150.0], [85.028397, 143.0], [85.029099, 215.0], [85.0299, 231.0], [85.030602, 180.0], [89.023102, 142.0], [89.023804, 238.0], [89.024597, 265.0], [89.025398, 203.0], [101.022598, 174.0], [101.023598, 319.0], [101.024597, 585.0], [101.025497, 342.0], [101.026497, 209.0], [106.157204, 150.0], [113.022797, 149.0], [113.023903, 257.0], [113.025002, 302.0], [113.026199, 252.0], [113.027298, 149.0], [161.043701, 161.0], [161.045593, 217.0], [161.047607, 201.0], [176.491302, 170.0], [176.4935, 174.0], [179.762695, 150.0], [202.767395, 154.0], [202.770096, 160.0], [219.186798, 157.0], [221.063797, 220.0], [221.066895, 289.0], [221.070007, 270.0], [221.073105, 173.0], [413.675293, 157.0], [413.683289, 174.0], [413.691315, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 304.241 Da; putative annotation: N/A; putative formula: C20H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ169_neg_1:scan:3598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333782", "EXTRACTSCAN": "12243", "SCANS": "12243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xs-9530300000-c56ed6703f8b2dc4354f"}, "peaks": [[57.0336, 186.0], [59.012798, 673.0], [71.012901, 322.0], [72.992104, 436.0], [73.028801, 154.0], [78.918098, 319.0], [80.915604, 219.0], [80.963997, 157.0], [85.028702, 295.0], [87.007797, 217.0], [89.023697, 246.0], [96.958801, 324.0], [101.023499, 141.0], [103.002899, 222.0], [107.924103, 122.0], [113.023499, 332.0], [126.9039, 199.0], [155.182602, 148.0], [171.9832, 792.0], [193.035294, 241.0], [197.035599, 159.0], [218.738998, 999.0], [247.934204, 146.0], [281.918488, 124.0], [303.14389, 211.0], [417.216187, 143.0], [461.2229, 138.0], [497.173309, 577.0], [497.286102, 636.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 129.9576 Da; putative annotation: N/A; putative formula: C2H-1N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333783", "EXTRACTSCAN": "12244", "SCANS": "12244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-4960000000-ce7199a859bddb38af81"}, "peaks": [[52.786598, 45.0], [71.013298, 53.0], [73.028999, 143.0], [82.200996, 49.0], [85.028999, 94.0], [85.085197, 52.0], [87.008499, 316.0], [93.034401, 218.0], [99.008698, 75.0], [103.040001, 67.0], [111.045097, 143.0], [115.0037, 97.0], [129.019394, 74.0], [133.014206, 233.0], [137.024307, 587.0], [140.520599, 53.0], [151.039307, 63.0], [155.034805, 148.0], [164.986298, 58.0], [173.045303, 544.0], [191.055801, 61.0], [196.976593, 117.0], [202.723297, 51.0], [225.559296, 51.0], [238.987305, 389.0], [256.997986, 999.0], [258.001709, 65.0], [272.59259, 56.0], [303.003387, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 137.0851 Da; putative annotation: N/A; putative formula: C8H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333784", "EXTRACTSCAN": "12245", "SCANS": "12245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-3900000000-731f19f932574652833d"}, "peaks": [[50.482601, 29.0], [57.902, 23.0], [59.0131, 73.0], [60.688999, 25.0], [63.0774, 22.0], [71.013298, 140.0], [73.0289, 108.0], [76.936699, 34.0], [83.013397, 34.0], [85.029198, 85.0], [96.975899, 35.0], [99.008202, 32.0], [101.0243, 141.0], [113.024399, 58.0], [137.006805, 28.0], [161.045502, 999.0], [181.051804, 638.0], [205.035904, 45.0], [281.918793, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 346.1627 Da; putative annotation: N/A; putative formula: C16H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333785", "EXTRACTSCAN": "12246", "SCANS": "12246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2309000000-07b66636ce6a85d9800a"}, "peaks": [[59.013199, 40.0], [71.013397, 141.0], [73.029297, 24.0], [85.029198, 42.0], [89.0242, 74.0], [99.008797, 20.0], [101.024399, 113.0], [113.024597, 76.0], [119.035004, 51.0], [159.029907, 12.0], [161.045593, 85.0], [165.091797, 11.0], [179.056107, 21.0], [301.165802, 68.0], [345.155609, 999.0], [403.124695, 13.0], [691.213013, 12.0], [691.321472, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 236.0899 Da; putative annotation: N/A; putative formula: C12H17N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:1976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333786", "EXTRACTSCAN": "12247", "SCANS": "12247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h91-9811110000-3f00cbdd129264e272c0"}, "peaks": [[55.0177, 108.0], [57.0331, 22.0], [58.0047, 34.0], [59.009899, 24.0], [59.012501, 204.0], [68.996902, 93.0], [69.033203, 45.0], [71.012497, 700.0], [72.991898, 40.0], [73.0243, 29.0], [73.028198, 418.0], [79.017601, 30.0], [81.033203, 47.0], [83.007797, 24.0], [83.012604, 370.0], [85.028198, 130.0], [85.999702, 112.0], [87.007599, 79.0], [89.023201, 40.0], [95.012802, 71.0], [97.028198, 327.0], [99.0075, 329.0], [101.023201, 817.0], [101.030098, 29.0], [109.028397, 57.0], [113.023201, 252.0], [113.9944, 35.0], [114.031197, 54.0], [115.038902, 271.0], [119.033798, 71.0], [125.023399, 192.0], [137.023499, 39.0], [143.033905, 227.0], [161.044601, 999.0], [169.049698, 23.0], [175.060699, 69.0], [193.071198, 61.0], [235.081894, 358.0], [277.092712, 59.0], [291.108612, 241.0], [295.105988, 22.0], [333.119385, 27.0], [337.118408, 23.0], [369.140106, 417.0], [369.185791, 27.0], [411.151215, 73.0], [453.160706, 229.0], [471.174011, 65.0], [531.193298, 208.0], [577.199585, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 23.0156 Da; putative annotation: N/A; putative formula: C2HNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A15M_Neg_MS2_rep2:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333787", "EXTRACTSCAN": "12248", "SCANS": "12248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-084i-7920000000-38191534f6ff4abef84b"}, "peaks": [[58.029301, 232.0], [59.013401, 999.0], [63.419701, 109.0], [67.935204, 111.0], [71.013298, 373.0], [72.9925, 334.0], [73.0289, 187.0], [73.692101, 111.0], [80.9645, 283.0], [82.029099, 173.0], [84.044601, 202.0], [84.856697, 111.0], [85.028801, 243.0], [86.938004, 285.0], [88.039597, 420.0], [89.023598, 214.0], [96.044701, 172.0], [98.060097, 142.0], [99.924698, 126.0], [100.039398, 480.0], [101.932999, 148.0], [103.897903, 118.0], [108.0448, 108.0], [112.039597, 596.0], [112.984596, 121.0], [114.055, 198.0], [119.034203, 492.0], [124.039597, 140.0], [126.055298, 401.0], [127.0392, 129.0], [136.039398, 145.0], [138.055206, 109.0], [140.034103, 176.0], [140.525894, 114.0], [144.065506, 166.0], [154.0495, 135.0], [156.065903, 227.0], [156.922501, 183.0], [158.082306, 126.0], [162.196793, 111.0], [176.070999, 132.0], [176.091904, 324.0], [178.269699, 319.0], [178.279602, 353.0], [185.883606, 294.0], [204.040298, 134.0], [204.075607, 132.0], [204.086594, 271.0], [204.1017, 209.0], [218.101898, 643.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 244.2565 Da; putative annotation: N/A; putative formula: C19H32O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F10_661:scan:2340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333788", "EXTRACTSCAN": "12249", "SCANS": "12249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9310300000-3f34e79968f490c72878"}, "peaks": [[50.8298, 93.0], [55.592999, 103.0], [58.9543, 95.0], [59.0131, 559.0], [62.058899, 100.0], [68.865196, 106.0], [71.0131, 340.0], [73.028702, 224.0], [74.261597, 119.0], [76.770897, 114.0], [77.482498, 105.0], [80.4039, 92.0], [85.029099, 182.0], [88.768204, 108.0], [89.024101, 247.0], [101.024399, 526.0], [113.024399, 192.0], [161.045502, 224.0], [217.691605, 139.0], [244.442596, 135.0], [252.352798, 136.0], [268.205688, 151.0], [328.68161, 129.0], [361.779114, 150.0], [403.307495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sulfisomidin (delta mass: 378.0088 Da; putative annotation: N/A; putative formula: C24H11O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:QC_mix_NEG:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333789", "EXTRACTSCAN": "12250", "SCANS": "12250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-9c1a914e87f4457f5a1b"}, "peaks": [[69.267403, 11.0], [106.039902, 23.0], [121.063698, 11.0], [122.071503, 15.0], [213.113998, 38.0], [236.049698, 10.0], [277.076508, 999.0], [303.143494, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine diphosphate (delta mass: 114.0284 Da; putative annotation: N/A; putative formula: CH2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:2683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333790", "EXTRACTSCAN": "12251", "SCANS": "12251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9744330000-7f7b675cb121fe6b667a"}, "peaks": [[78.957497, 999.0], [78.968803, 23.0], [90.004204, 11.0], [96.967796, 178.0], [113.912598, 10.0], [134.045395, 334.0], [138.978806, 12.0], [146.983398, 12.0], [158.923492, 526.0], [174.9785, 96.0], [176.935196, 17.0], [192.989395, 44.0], [210.999298, 59.0], [223.151306, 11.0], [254.945404, 21.0], [257.981995, 18.0], [272.9552, 511.0], [315.988586, 68.0], [328.043091, 299.0], [346.054199, 163.0], [370.008911, 16.0], [408.008514, 215.0], [426.018707, 165.0], [428.011414, 30.0], [540.049622, 526.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381180-01!3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid (delta mass: 214.1334 Da; putative annotation: N/A; putative formula: C11H14N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.513000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_GG11_01_3145:scan:579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333791", "EXTRACTSCAN": "12252", "SCANS": "12252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0192010000-76a8e97ffc7900b88663"}, "peaks": [[85.026299, 61.0], [185.116806, 128.0], [203.127502, 999.0], [245.133896, 114.0], [320.014191, 40.0], [371.249695, 44.0], [387.377594, 42.0], [388.656708, 27.0], [388.906891, 37.0], [389.001495, 25.0], [389.258087, 41.0], [575.383728, 206.0], [576.384094, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP031511 Pseudouridine|5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione (delta mass: 266.0514 Da; putative annotation: N/A; putative formula: C15H10N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:1350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333792", "EXTRACTSCAN": "12253", "SCANS": "12253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0890010000-82073ef56ed826b68777"}, "peaks": [[140.035202, 32.0], [153.030502, 779.0], [183.041107, 97.0], [243.061996, 999.0], [419.083801, 27.0], [509.113586, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 156.0187 Da; putative annotation: N/A; putative formula: C6N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74RM_BESC-866-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run990:scan:2367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333793", "EXTRACTSCAN": "12254", "SCANS": "12254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lk9-8930000000-27f2e6b2056134819ca2"}, "peaks": [[54.7826, 56.0], [56.994598, 46.0], [58.005299, 73.0], [59.013199, 403.0], [62.552898, 58.0], [64.177597, 58.0], [65.399002, 54.0], [66.557198, 53.0], [69.489899, 55.0], [69.708702, 64.0], [69.714203, 53.0], [71.013397, 402.0], [72.992599, 104.0], [77.780602, 52.0], [79.519501, 51.0], [89.024101, 378.0], [101.0243, 799.0], [113.025101, 64.0], [119.035004, 999.0], [123.4319, 66.0], [126.818703, 59.0], [136.432007, 61.0], [209.066498, 588.0], [210.980194, 68.0], [245.043304, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 672.3357 Da; putative annotation: N/A; putative formula: C33H52O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333794", "EXTRACTSCAN": "12255", "SCANS": "12255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6902000000-19cb31c4d6e99851e178"}, "peaks": [[59.012901, 515.0], [69.967499, 122.0], [71.012802, 271.0], [71.859802, 151.0], [73.028397, 257.0], [86.031898, 127.0], [89.0233, 333.0], [97.028, 171.0], [99.028099, 128.0], [101.023399, 999.0], [106.096298, 142.0], [106.3591, 157.0], [113.0233, 322.0], [119.033699, 204.0], [131.033798, 145.0], [139.560501, 137.0], [143.033905, 252.0], [150.319, 129.0], [161.044693, 270.0], [163.060104, 185.0], [177.877594, 137.0], [231.573303, 127.0], [275.598114, 145.0], [303.488312, 262.0], [303.510986, 504.0], [541.628296, 152.0], [604.440186, 142.0], [805.379822, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 143.0952 Da; putative annotation: N/A; putative formula: C7H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:4923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333795", "EXTRACTSCAN": "12256", "SCANS": "12256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-1946000000-5e34548e50be1a8ab20f"}, "peaks": [[59.0135, 104.0], [63.833801, 18.0], [74.536102, 20.0], [80.965103, 19.0], [90.985703, 24.0], [97.632797, 18.0], [111.431396, 18.0], [122.061203, 123.0], [123.711197, 21.0], [138.092407, 249.0], [178.595596, 19.0], [178.966003, 29.0], [182.068802, 17.0], [182.082108, 999.0], [190.124496, 23.0], [229.622604, 24.0], [235.146805, 23.0], [246.150696, 78.0], [249.146301, 24.0], [263.176392, 460.0], [263.202789, 33.0], [280.982788, 24.0], [307.16629, 979.0], [325.129791, 39.0], [325.170197, 92.0], [325.207703, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Soyasaponin II (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333796", "EXTRACTSCAN": "12257", "SCANS": "12257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9500000001-9adfb0e96ae08f5faeba"}, "peaks": [[71.012299, 831.0], [72.409897, 36.0], [72.991501, 132.0], [73.027901, 224.0], [75.007202, 520.0], [83.012299, 43.0], [85.027901, 999.0], [85.999702, 52.0], [87.007202, 394.0], [87.0438, 78.0], [89.022903, 302.0], [95.012199, 187.0], [99.007301, 514.0], [101.022797, 252.0], [103.038399, 97.0], [112.015198, 56.0], [113.022903, 723.0], [115.038597, 323.0], [125.301201, 39.0], [131.0336, 462.0], [139.002808, 48.0], [143.033707, 360.0], [145.048798, 87.0], [157.013, 77.0], [163.059906, 84.0], [205.071701, 210.0], [241.5289, 44.0], [262.911285, 45.0], [497.260406, 41.0], [530.642273, 50.0], [911.499817, 690.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 246.1633 Da; putative annotation: N/A; putative formula: C16H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E7:scan:841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333797", "EXTRACTSCAN": "12258", "SCANS": "12258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-6981000000-707fbab645b9ffd2fbf3"}, "peaks": [[57.034, 25.0], [59.013302, 134.0], [71.013397, 257.0], [71.049896, 11.0], [73.028999, 84.0], [83.013603, 23.0], [85.029297, 92.0], [89.0242, 166.0], [95.014, 20.0], [97.029701, 13.0], [99.008904, 32.0], [101.024399, 224.0], [101.030602, 16.0], [113.024498, 161.0], [113.031601, 11.0], [119.035301, 45.0], [125.025002, 11.0], [137.0979, 16.0], [138.069595, 23.0], [143.035599, 22.0], [153.0923, 332.0], [153.103897, 20.0], [159.030396, 29.0], [161.045898, 210.0], [179.056305, 11.0], [207.140305, 32.0], [225.149994, 999.0], [387.202087, 198.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060\"\" (delta mass: 308.1465 Da; putative annotation: N/A; putative formula: C18H20N4O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333798", "EXTRACTSCAN": "12259", "SCANS": "12259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-1900300000-5538c80bc55628759d50"}, "peaks": [[59.013199, 95.0], [69.033997, 23.0], [71.013298, 73.0], [72.9925, 11.0], [73.0289, 15.0], [83.013496, 12.0], [85.029198, 73.0], [89.024101, 62.0], [93.034401, 19.0], [95.013702, 65.0], [97.029404, 14.0], [99.0084, 13.0], [101.024597, 34.0], [108.021698, 699.0], [109.029503, 104.0], [111.008797, 13.0], [113.0242, 11.0], [117.034599, 169.0], [119.050102, 198.0], [121.029602, 11.0], [123.008698, 48.0], [131.034897, 17.0], [145.029495, 452.0], [149.045395, 18.0], [151.003403, 21.0], [152.011505, 739.0], [153.019394, 283.0], [163.039993, 100.0], [269.103302, 38.0], [297.061005, 36.0], [307.081909, 12.0], [315.072113, 34.0], [401.145813, 176.0], [461.108887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 83.9982 Da; putative annotation: N/A; putative formula: CHN4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:6999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333799", "EXTRACTSCAN": "12260", "SCANS": "12260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0419000000-e95e47d06455bf96e467"}, "peaks": [[121.028702, 20.0], [122.040298, 19.0], [125.872002, 10.0], [130.0849, 12.0], [135.047806, 16.0], [136.051102, 58.0], [149.0233, 65.0], [150.033295, 157.0], [151.036804, 36.0], [164.044006, 23.0], [165.055893, 103.0], [180.0401, 14.0], [181.044998, 17.0], [195.067703, 160.0], [253.087204, 14.0], [282.094086, 11.0], [283.099213, 80.0], [284.097412, 19.0], [284.1091, 30.0], [299.084412, 31.0], [311.093903, 92.0], [325.103088, 45.0], [343.118011, 999.0], [355.078308, 32.0], [367.105591, 17.0], [381.200897, 22.0], [389.871887, 18.0], [391.142609, 240.0], [391.194, 31.0], [397.214813, 41.0], [427.153107, 47.0], [427.190094, 28.0], [427.224915, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 366.1166 Da; putative annotation: N/A; putative formula: C17H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_33_HILICneg:scan:14052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333800", "EXTRACTSCAN": "12261", "SCANS": "12261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9602006300-2bb63e9fa445e92c02c2"}, "peaks": [[59.014198, 624.0], [71.014297, 339.0], [78.996498, 252.0], [80.333298, 288.0], [89.024803, 603.0], [101.025398, 518.0], [106.206802, 299.0], [110.074203, 273.0], [113.024002, 404.0], [383.119598, 636.0], [647.201477, 999.0], [665.212708, 452.0], [707.227295, 803.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 222.0755 Da; putative annotation: N/A; putative formula: C9H10N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333801", "EXTRACTSCAN": "12262", "SCANS": "12262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-6940000000-524bd4010063f8da0c2b"}, "peaks": [[53.174599, 144.0], [56.8041, 145.0], [59.0126, 683.0], [71.012604, 871.0], [73.028397, 310.0], [81.079002, 128.0], [83.842697, 144.0], [85.028397, 233.0], [89.0233, 972.0], [96.159897, 220.0], [96.165802, 136.0], [97.745102, 130.0], [101.023201, 999.0], [113.0233, 925.0], [119.033798, 479.0], [124.638802, 147.0], [131.034195, 221.0], [134.098297, 153.0], [143.033798, 178.0], [158.146698, 149.0], [161.044693, 819.0], [165.548904, 190.0], [168.139694, 151.0], [179.055405, 274.0], [193.071396, 777.0], [206.117493, 149.0], [215.730301, 141.0], [220.972198, 218.0], [220.987305, 800.0], [221.003098, 280.0], [221.014206, 396.0], [221.024399, 396.0], [221.066406, 204.0], [370.65741, 169.0], [517.178284, 203.0], [544.080383, 204.0], [679.230591, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 86.0363 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:4098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333802", "EXTRACTSCAN": "12263", "SCANS": "12263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9305000000-0858312173eda66d2cc1"}, "peaks": [[55.018101, 40.0], [57.033798, 23.0], [58.005299, 30.0], [59.0103, 18.0], [59.013199, 326.0], [69.034103, 13.0], [71.013298, 452.0], [72.992599, 54.0], [73.028999, 101.0], [83.013397, 76.0], [85.029198, 202.0], [87.008102, 19.0], [89.0242, 113.0], [95.013702, 33.0], [97.029297, 32.0], [99.008904, 58.0], [101.024399, 347.0], [111.008301, 17.0], [113.024399, 117.0], [119.035103, 46.0], [125.024399, 11.0], [143.034805, 18.0], [159.029297, 16.0], [161.045197, 102.0], [179.056396, 15.0], [207.087402, 135.0], [267.104492, 11.0], [369.140106, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 128.0064 Da; putative annotation: N/A; putative formula: C4H6N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333803", "EXTRACTSCAN": "12264", "SCANS": "12264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-6900000000-127117b02341b09ffb76"}, "peaks": [[59.012501, 117.0], [71.012497, 202.0], [78.984299, 52.0], [80.963997, 89.0], [85.027702, 15.0], [87.007599, 32.0], [88.038902, 16.0], [89.023201, 949.0], [90.026604, 28.0], [91.027298, 10.0], [101.023697, 78.0], [104.985497, 11.0], [113.023201, 98.0], [119.033897, 74.0], [121.028099, 28.0], [128.033707, 14.0], [130.982803, 15.0], [131.034195, 285.0], [132.980103, 178.0], [143.045395, 10.0], [145.0159, 11.0], [149.0448, 999.0], [150.047302, 30.0], [151.049301, 37.0], [158.979202, 11.0], [160.974197, 218.0], [162.980896, 15.0], [173.011902, 16.0], [197.048004, 30.0], [231.038193, 29.0], [232.094299, 16.0], [239.079102, 31.0], [277.006012, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of pyridoxine CollisionEnergy:102040 (delta mass: 35.9997 Da; putative annotation: N/A; putative formula: C3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I49:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333804", "EXTRACTSCAN": "12265", "SCANS": "12265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-0900000000-4bd83410ae12a3b25b58"}, "peaks": [[108.046501, 291.0], [121.0541, 56.0], [122.063599, 732.0], [138.053604, 988.0], [150.056, 999.0], [162.0513, 389.0], [166.048203, 99.0], [166.058899, 197.0], [168.066193, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 922.3894 Da; putative annotation: N/A; putative formula: C38H66O25)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1101.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333805", "EXTRACTSCAN": "12266", "SCANS": "12266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9510000000-b2ab4009789ce75909bd"}, "peaks": [[50.923, 127.0], [53.727001, 123.0], [53.868, 135.0], [57.033501, 113.0], [57.688801, 141.0], [58.904598, 112.0], [59.012901, 999.0], [60.065498, 120.0], [60.7383, 121.0], [71.013, 452.0], [73.028603, 152.0], [76.989601, 129.0], [80.210197, 140.0], [85.0289, 306.0], [89.024101, 383.0], [97.029404, 156.0], [101.024399, 245.0], [107.466499, 152.0], [113.024399, 465.0], [119.0345, 211.0], [125.0243, 153.0], [159.1371, 181.0], [179.055496, 231.0], [191.315399, 160.0], [192.964096, 151.0], [221.067093, 294.0], [277.981293, 185.0], [720.771118, 172.0], [967.732605, 186.0], [1101.430664, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 138.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S036:scan:10747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333806", "EXTRACTSCAN": "12267", "SCANS": "12267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0926000000-2bd15929c58f532c0b81"}, "peaks": [[101.028999, 16.0], [103.004204, 25.0], [109.032898, 17.0], [109.066101, 25.0], [113.023903, 111.0], [116.057701, 78.0], [117.036003, 61.0], [127.052399, 46.0], [131.031403, 96.0], [134.021606, 19.0], [145.064606, 154.0], [150.051102, 40.0], [153.071304, 84.0], [153.087997, 20.0], [157.085205, 20.0], [160.042206, 36.0], [175.029404, 32.0], [185.082901, 56.0], [193.036697, 999.0], [194.041306, 75.0], [223.108398, 48.0], [241.126602, 113.0], [251.063904, 51.0], [263.102814, 196.0], [264.11319, 39.0], [298.141205, 173.0], [325.096405, 73.0], [327.009613, 58.0], [327.093994, 88.0], [328.110413, 15.0], [328.149414, 363.0], [328.164612, 65.0], [329.08609, 110.0], [329.119507, 44.0], [329.141296, 73.0], [329.179688, 59.0], [330.088989, 44.0], [330.169891, 73.0], [331.000885, 15.0], [331.025299, 59.0], [331.083313, 103.0], [331.100708, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 278.2221 Da; putative annotation: N/A; putative formula: C14H26N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G12_GG12_01_8348:scan:623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333807", "EXTRACTSCAN": "12268", "SCANS": "12268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0901100000-08b15d1b8c5bdb9dc787"}, "peaks": [[95.2145, 32.0], [133.031296, 82.0], [160.016602, 59.0], [175.042694, 999.0], [193.0522, 172.0], [216.979401, 68.0], [295.221313, 72.0], [308.387299, 57.0], [334.027008, 70.0], [337.007507, 43.0], [366.979492, 37.0], [439.241302, 26.0], [453.279297, 82.0], [471.278412, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 268.1372 Da; putative annotation: N/A; putative formula: C12H22N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_13a_NEG:scan:3120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333808", "EXTRACTSCAN": "12269", "SCANS": "12269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-9150040000-a72c46352e2501eeb6af"}, "peaks": [[58.572899, 26.0], [78.958, 11.0], [79.9562, 27.0], [80.964203, 21.0], [96.953598, 20.0], [96.959, 999.0], [96.973801, 10.0], [101.023499, 13.0], [122.974602, 16.0], [138.970001, 10.0], [150.970001, 15.0], [152.985397, 74.0], [180.980606, 31.0], [210.991302, 63.0], [219.110703, 23.0], [227.1082, 16.0], [241.002197, 577.0], [285.150085, 11.0], [419.125092, 24.0], [527.15918, 613.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 102.0678 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333809", "EXTRACTSCAN": "12270", "SCANS": "12270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5970000000-4837d1eba53e767a87e5"}, "peaks": [[57.033501, 23.0], [59.012798, 52.0], [69.033401, 18.0], [71.012703, 125.0], [72.991997, 27.0], [75.007698, 317.0], [85.028397, 49.0], [87.007698, 71.0], [89.023399, 20.0], [97.028397, 33.0], [99.007599, 234.0], [101.0597, 489.0], [111.007599, 25.0], [115.075203, 65.0], [129.018204, 391.0], [131.033905, 28.0], [141.018402, 56.0], [159.0289, 73.0], [177.039505, 322.0], [195.049896, 19.0], [216.807098, 18.0], [216.817596, 10.0], [232.874207, 12.0], [234.9729, 11.0], [243.0867, 43.0], [243.123199, 25.0], [261.098206, 12.0], [279.108185, 999.0], [279.233002, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 205.1149 Da; putative annotation: N/A; putative formula: C9H21NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333810", "EXTRACTSCAN": "12271", "SCANS": "12271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9600000000-9e404c08ab84c47f69af"}, "peaks": [[55.017502, 24.0], [57.033199, 152.0], [58.036598, 35.0], [59.012501, 630.0], [59.0154, 34.0], [60.0158, 94.0], [71.012398, 538.0], [72.015701, 94.0], [72.9916, 401.0], [73.028, 126.0], [73.995003, 59.0], [75.007301, 118.0], [83.012497, 48.0], [85.028, 999.0], [85.033203, 37.0], [86.031303, 279.0], [87.007103, 127.0], [89.022903, 292.0], [90.026497, 41.0], [95.012199, 228.0], [96.0159, 77.0], [99.007202, 193.0], [100.010498, 43.0], [101.023003, 93.0], [102.026299, 30.0], [103.002197, 121.0], [104.005501, 40.0], [105.003197, 22.0], [113.022903, 998.0], [114.026199, 387.0], [114.033401, 26.0], [115.002098, 132.0], [116.0056, 42.0], [117.017899, 69.0], [129.018295, 68.0], [131.033401, 39.0], [133.012695, 115.0], [133.064606, 132.0], [134.0168, 42.0], [134.067703, 102.0], [157.012894, 45.0], [175.024399, 100.0], [176.027496, 81.0], [193.0345, 268.0], [194.037796, 116.0], [194.116592, 23.0], [221.116898, 24.0], [222.119507, 29.0], [398.108398, 22.0], [398.151703, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 224.1777 Da; putative annotation: N/A; putative formula: C14H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:7493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333811", "EXTRACTSCAN": "12272", "SCANS": "12272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9240000000-edd5a3003e6e1c879628"}, "peaks": [[54.922699, 24.0], [57.0331, 55.0], [59.012501, 360.0], [63.856201, 24.0], [68.453201, 25.0], [68.997002, 30.0], [71.012398, 230.0], [72.9916, 35.0], [73.028, 131.0], [75.007301, 93.0], [85.023201, 21.0], [85.027901, 524.0], [87.007301, 91.0], [89.022797, 70.0], [91.393997, 27.0], [95.012199, 135.0], [99.007301, 148.0], [102.556396, 26.0], [109.935402, 26.0], [113.022903, 373.0], [115.002701, 37.0], [117.018097, 64.0], [123.786003, 24.0], [175.023499, 33.0], [218.226501, 31.0], [223.169907, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 206.0577 Da; putative annotation: N/A; putative formula: C11H10O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333812", "EXTRACTSCAN": "12273", "SCANS": "12273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2912000000-0081a1d07298d79c0cf5"}, "peaks": [[55.410198, 23.0], [59.012501, 54.0], [68.996902, 60.0], [69.033096, 67.0], [69.841103, 88.0], [71.012398, 26.0], [81.033302, 67.0], [83.049103, 30.0], [88.547302, 25.0], [95.048698, 27.0], [101.022903, 73.0], [108.019699, 27.0], [109.027901, 37.0], [109.999603, 32.0], [121.028, 77.0], [123.0439, 147.0], [123.051003, 27.0], [127.038399, 29.0], [134.035797, 27.0], [149.022797, 49.0], [149.059601, 86.0], [150.030594, 43.0], [151.026306, 42.0], [151.038605, 999.0], [169.278503, 24.0], [177.055405, 40.0], [221.0448, 120.0], [223.059998, 59.0], [243.065796, 40.0], [250.9039, 24.0], [273.589996, 24.0], [375.067291, 58.0], [375.107697, 335.0], [375.147614, 42.0], [375.24469, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 344.1625 Da; putative annotation: N/A; putative formula: C20H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H9:scan:950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333813", "EXTRACTSCAN": "12274", "SCANS": "12274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-7902000000-7b1a554261c9c57c03ba"}, "peaks": [[59.013199, 885.0], [69.468803, 138.0], [71.013199, 639.0], [71.9245, 140.0], [73.028999, 353.0], [84.055801, 127.0], [85.029198, 194.0], [89.024101, 536.0], [99.941902, 125.0], [101.0243, 961.0], [101.0298, 130.0], [108.708504, 137.0], [113.024399, 317.0], [119.035301, 190.0], [122.037598, 167.0], [161.046402, 238.0], [166.026703, 165.0], [167.035095, 439.0], [181.0504, 401.0], [195.669495, 159.0], [196.074799, 315.0], [211.097595, 314.0], [361.166504, 999.0], [371.206696, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 207.0513 Da; putative annotation: N/A; putative formula: C14H9NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333814", "EXTRACTSCAN": "12275", "SCANS": "12275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0930000000-6f466dda3061c116d555"}, "peaks": [[147.031799, 53.0], [150.042801, 20.0], [160.039398, 59.0], [162.054901, 999.0], [162.1409, 21.0], [163.059296, 35.0], [188.036407, 108.0], [206.043594, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 396.1235 Da; putative annotation: N/A; putative formula: C24H12N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333815", "EXTRACTSCAN": "12276", "SCANS": "12276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2981520000-ae976242fdfaf87d698e"}, "peaks": [[55.019901, 22.0], [57.035099, 19.0], [59.017101, 84.0], [59.040699, 15.0], [59.055801, 29.0], [71.015099, 120.0], [73.030403, 75.0], [85.0299, 36.0], [87.009697, 25.0], [89.024597, 218.0], [97.029602, 15.0], [101.024498, 228.0], [101.035103, 18.0], [101.050201, 15.0], [111.007103, 16.0], [113.024002, 156.0], [119.035004, 216.0], [125.022102, 96.0], [125.031601, 22.0], [131.033005, 98.0], [135.048203, 17.0], [143.033905, 141.0], [149.0457, 27.0], [155.036697, 18.0], [159.028305, 50.0], [161.044907, 647.0], [179.056, 256.0], [185.046204, 50.0], [203.057404, 74.0], [221.065002, 211.0], [233.063904, 79.0], [245.067001, 313.0], [251.112701, 999.0], [251.143005, 16.0], [252.1026, 16.0], [252.119507, 33.0], [263.076691, 227.0], [302.150299, 26.0], [321.118286, 26.0], [323.104187, 137.0], [383.11969, 188.0], [407.124908, 240.0], [413.167389, 938.0], [414.167297, 31.0], [414.1828, 30.0], [575.203613, 88.0], [575.226318, 476.0], [575.260925, 24.0], [575.278381, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU032352 Propyl gallate|propyl 3,4,5-trihydroxybenzoate (delta mass: 212.0688 Da; putative annotation: N/A; putative formula: C10H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:6465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333816", "EXTRACTSCAN": "12277", "SCANS": "12277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-1960000000-f6e45a9616ef876e2278"}, "peaks": [[51.852798, 35.0], [54.591801, 43.0], [76.746002, 45.0], [89.252296, 41.0], [91.908501, 49.0], [111.009102, 97.0], [122.929199, 40.0], [125.0242, 361.0], [133.399796, 45.0], [136.988205, 73.0], [139.004303, 90.0], [140.011597, 193.0], [168.007202, 212.0], [169.014297, 474.0], [211.041199, 66.0], [211.061401, 999.0], [257.049591, 51.0], [295.560211, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 318.1117 Da; putative annotation: N/A; putative formula: C18H14N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B5:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333817", "EXTRACTSCAN": "12278", "SCANS": "12278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bs-9510000000-68713108f67d4390e6d7"}, "peaks": [[56.211498, 228.0], [56.686199, 205.0], [57.854801, 299.0], [59.013199, 443.0], [69.932999, 284.0], [71.013496, 834.0], [73.681, 265.0], [73.7397, 211.0], [89.024399, 999.0], [113.024696, 270.0], [125.024597, 571.0], [125.2649, 224.0], [128.081497, 288.0], [145.961197, 205.0], [149.046402, 275.0], [196.954498, 272.0], [219.538696, 249.0], [293.5047, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 257.1807 Da; putative annotation: N/A; putative formula: C14H27NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:5844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333818", "EXTRACTSCAN": "12279", "SCANS": "12279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9830200000-f8180c09db822e7f4d9e"}, "peaks": [[55.019001, 23.0], [57.0345, 54.0], [59.013901, 326.0], [61.9883, 13.0], [71.014, 113.0], [72.993202, 31.0], [73.0298, 21.0], [75.008904, 229.0], [85.024101, 17.0], [85.029701, 393.0], [87.008904, 67.0], [89.024696, 58.0], [95.014099, 129.0], [99.009003, 196.0], [103.003899, 79.0], [105.592796, 12.0], [111.008598, 16.0], [113.024696, 999.0], [115.003998, 49.0], [117.0196, 112.0], [120.239304, 13.0], [129.019608, 82.0], [146.965698, 16.0], [157.014496, 33.0], [175.025497, 225.0], [196.4935, 14.0], [256.126892, 18.0], [256.171692, 659.0], [358.137604, 14.0], [414.193207, 24.0], [432.204407, 451.0], [432.271515, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-D-Xylobiose (delta mass: 320.0514 Da; putative annotation: N/A; putative formula: C12H12N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333819", "EXTRACTSCAN": "12280", "SCANS": "12280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8490100000-85052e77913c931680d0"}, "peaks": [[53.541599, 70.0], [58.4617, 63.0], [59.012501, 373.0], [60.161701, 72.0], [71.012497, 205.0], [89.023102, 188.0], [96.430397, 65.0], [101.023102, 117.0], [113.022797, 118.0], [126.958504, 60.0], [126.990997, 57.0], [145.222595, 82.0], [169.869598, 76.0], [173.712601, 76.0], [209.924606, 63.0], [281.087585, 999.0], [432.087799, 68.0], [437.821289, 76.0], [493.188507, 81.0], [518.381226, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 6.9388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA3_HILICneg:scan:5053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333820", "EXTRACTSCAN": "12281", "SCANS": "12281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9600000000-b134763c40bc49c75785"}, "peaks": [[55.017601, 46.0], [57.033199, 38.0], [58.0047, 13.0], [58.0284, 27.0], [59.012501, 670.0], [69.033203, 12.0], [71.012398, 520.0], [72.0158, 18.0], [72.9916, 18.0], [73.028099, 143.0], [83.012398, 85.0], [84.0439, 15.0], [85.028, 152.0], [87.007301, 14.0], [89.023003, 746.0], [90.026299, 18.0], [91.038597, 14.0], [97.027802, 31.0], [101.023003, 999.0], [102.026398, 42.0], [113.023003, 82.0], [115.038399, 35.0], [119.0336, 213.0], [119.047798, 10.0], [128.070206, 12.0], [131.033707, 49.0], [149.044403, 31.0], [154.946396, 50.0], [161.044495, 25.0], [162.018906, 11.0], [163.039398, 12.0], [163.060196, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 262.2831 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096839_n:scan:2406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333821", "EXTRACTSCAN": "12282", "SCANS": "12282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ms-9511000000-c723ffd65dd5cda1290d"}, "peaks": [[50.116402, 386.0], [50.2761, 359.0], [59.012402, 819.0], [71.012299, 749.0], [72.991699, 934.0], [75.007401, 843.0], [82.302696, 396.0], [83.286598, 349.0], [86.516098, 505.0], [89.023102, 999.0], [96.958801, 519.0], [101.0233, 486.0], [105.017998, 611.0], [112.984398, 890.0], [113.023102, 998.0], [119.033699, 460.0], [169.588303, 505.0], [279.281586, 443.0], [297.244507, 528.0], [306.956299, 456.0], [348.514801, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 152.1203 Da; putative annotation: N/A; putative formula: C10H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_161NEG:scan:5127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333822", "EXTRACTSCAN": "12283", "SCANS": "12283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9606000000-90d00700918bd8721a42"}, "peaks": [[58.682098, 19.0], [64.202202, 20.0], [71.014198, 175.0], [72.9935, 147.0], [73.029602, 44.0], [75.009102, 351.0], [78.982101, 27.0], [85.029999, 338.0], [87.0093, 126.0], [89.024696, 63.0], [91.505096, 22.0], [95.014, 55.0], [97.333702, 24.0], [101.024696, 77.0], [103.004097, 42.0], [108.953903, 25.0], [113.025101, 428.0], [116.012001, 35.0], [131.035706, 51.0], [133.014999, 29.0], [150.151093, 24.0], [151.250504, 26.0], [157.015106, 37.0], [168.014297, 19.0], [175.025604, 35.0], [193.036804, 233.0], [227.130707, 32.0], [334.601196, 27.0], [345.15799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 241.1446 Da; putative annotation: 2-Heptyl-4-hydroxyquinoline N-oxide; putative formula: C16H19NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D1_TF_B_Hilic_Neg:scan:1109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333823", "EXTRACTSCAN": "12284", "SCANS": "12284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0590000000-01687e057e096d2d46e8"}, "peaks": [[74.162903, 28.0], [81.901703, 33.0], [86.555901, 28.0], [88.239502, 32.0], [138.1772, 31.0], [144.044601, 191.0], [170.060104, 186.0], [173.406403, 352.0], [173.527496, 31.0], [182.757004, 33.0], [207.904205, 33.0], [214.313507, 36.0], [237.501801, 30.0], [240.137894, 126.0], [241.146301, 37.0], [242.152893, 52.0], [256.132996, 56.0], [258.14859, 999.0], [274.749603, 29.0], [295.226288, 40.0], [356.418701, 29.0], [363.212708, 41.0], [499.293304, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 164.0471 Da; putative annotation: 3,4-Dihydroxyhydrocinnamic acid; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333824", "EXTRACTSCAN": "12285", "SCANS": "12285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0920000000-ad46371d9a64cd565a28"}, "peaks": [[59.012199, 15.0], [65.819504, 12.0], [72.9916, 47.0], [98.802597, 14.0], [99.007103, 17.0], [109.028099, 359.0], [119.048599, 19.0], [121.028099, 168.0], [121.589699, 16.0], [122.036003, 102.0], [123.0438, 999.0], [135.044098, 61.0], [137.0224, 24.0], [142.572098, 13.0], [147.043198, 13.0], [149.024002, 17.0], [150.030899, 23.0], [151.038895, 244.0], [154.026001, 53.0], [172.677795, 13.0], [179.033905, 104.0], [181.813202, 15.0], [191.034805, 17.0], [209.159103, 12.0], [211.059998, 69.0], [225.055695, 19.0], [229.051407, 15.0], [230.099197, 15.0], [241.0504, 28.0], [243.065796, 174.0], [245.081207, 149.0], [273.077606, 40.0], [283.062195, 17.0], [333.098694, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 520.1557 Da; putative annotation: 6-(Acetyloxy)-5-(benzoyloxy)-1-(hexopyranosyloxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid; putative formula: C25H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333825", "EXTRACTSCAN": "12286", "SCANS": "12286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ra0-9801000000-c7ebd1c9e9a0efe404e7"}, "peaks": [[56.740398, 317.0], [59.012901, 999.0], [71.013, 813.0], [73.028503, 542.0], [80.524399, 378.0], [83.528099, 361.0], [85.028702, 633.0], [89.023003, 693.0], [101.023399, 992.0], [113.023903, 760.0], [128.034103, 907.0], [131.034393, 952.0], [192.310394, 335.0], [197.889603, 399.0], [306.203491, 482.0], [351.069885, 341.0], [572.972717, 394.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 216.1875 Da; putative annotation: N/A; putative formula: C16H24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333826", "EXTRACTSCAN": "12287", "SCANS": "12287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nn9-4913300000-9d08a92fd05b17034770"}, "peaks": [[50.1679, 44.0], [52.034199, 43.0], [58.665298, 46.0], [59.013599, 82.0], [71.013901, 113.0], [72.992996, 248.0], [75.008598, 219.0], [75.833801, 48.0], [78.9589, 130.0], [85.029404, 274.0], [87.008301, 86.0], [89.024399, 140.0], [99.009102, 60.0], [101.024399, 97.0], [103.003998, 142.0], [113.024399, 978.0], [115.920097, 81.0], [116.928596, 72.0], [131.034698, 104.0], [132.984604, 55.0], [152.995605, 993.0], [175.024796, 236.0], [193.034607, 391.0], [212.213806, 58.0], [233.081207, 122.0], [233.118301, 110.0], [281.141602, 63.0], [331.191193, 262.0], [333.207214, 565.0], [363.218811, 489.0], [409.110596, 100.0], [409.187592, 999.0], [409.231903, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385666-01!(1R,2S)-7-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-2-N,3-N-bis[2-(4-hydroxyphenyl)ethyl]-6,8-dimethoxy-1,2-dihydronaphthalene-2,3-dicarboxamide (delta mass: 684.2939 Da; putative annotation: N/A; putative formula: C35H41N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1367.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E8_GE8_01_3130:scan:281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333827", "EXTRACTSCAN": "12288", "SCANS": "12288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0005039000-f9e7c68cbb7d79f3e456"}, "peaks": [[139.040497, 11.0], [153.055695, 17.0], [174.036606, 12.0], [189.054398, 75.0], [218.044403, 13.0], [230.052795, 14.0], [244.060806, 21.0], [325.1073, 11.0], [327.085602, 25.0], [336.085297, 42.0], [337.094696, 85.0], [341.111206, 60.0], [342.111115, 52.0], [351.1091, 153.0], [352.117706, 328.0], [353.120209, 16.0], [366.140808, 35.0], [383.09671, 14.0], [472.177612, 10.0], [475.122101, 13.0], [489.155914, 31.0], [490.154297, 27.0], [491.150085, 16.0], [503.133606, 13.0], [503.16391, 13.0], [504.168396, 65.0], [505.179108, 119.0], [506.200592, 11.0], [518.174988, 10.0], [520.200623, 210.0], [521.212219, 20.0], [683.261902, 999.0], [684.266724, 241.0], [685.275818, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N2-Isobutyryl-2'-deoxyguanosine (delta mass: 151.0478 Da; putative annotation: N/A; putative formula: C4H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:2375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333828", "EXTRACTSCAN": "12289", "SCANS": "12289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-d5027e1e31be385d1f37"}, "peaks": [[59.013199, 17.0], [89.024101, 16.0], [100.040497, 21.0], [101.0242, 36.0], [119.035004, 89.0], [133.015793, 12.0], [150.042099, 259.0], [176.057693, 24.0], [220.082901, 39.0], [266.089386, 999.0], [487.181, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 300.1572 Da; putative annotation: N/A; putative formula: C15H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SEN24a:scan:6699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333829", "EXTRACTSCAN": "12290", "SCANS": "12290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9310300000-7958882297d7cdd89e8e"}, "peaks": [[55.020302, 13.0], [55.022499, 29.0], [55.0247, 13.0], [57.032902, 21.0], [59.012199, 700.0], [71.0121, 250.0], [72.991501, 34.0], [73.027802, 36.0], [75.007103, 320.0], [79.955498, 18.0], [83.0121, 38.0], [85.023003, 24.0], [85.027802, 297.0], [87.007004, 87.0], [89.022598, 50.0], [92.191704, 17.0], [95.0121, 40.0], [95.950699, 29.0], [96.958504, 714.0], [97.028, 21.0], [99.007202, 114.0], [101.022797, 128.0], [111.007301, 18.0], [112.0149, 23.0], [113.014702, 13.0], [113.022903, 455.0], [113.030998, 18.0], [115.002197, 23.0], [129.0177, 26.0], [131.0336, 31.0], [143.033493, 19.0], [161.043701, 47.0], [167.033493, 15.0], [168.979904, 12.0], [175.023697, 31.0], [177.0392, 210.0], [194.9953, 14.0], [198.990402, 14.0], [213.007004, 46.0], [256.971893, 22.0], [256.996887, 240.0], [277.165405, 145.0], [347.760315, 14.0], [391.196808, 104.0], [409.207489, 29.0], [435.187408, 29.0], [453.19989, 16.0], [481.991608, 15.0], [495.194489, 999.0], [495.296906, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 234.0029 Da; putative annotation: N/A; putative formula: C9H14O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:8793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333830", "EXTRACTSCAN": "12291", "SCANS": "12291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-4419000000-d22dd863ee6b10e46e2a"}, "peaks": [[50.298, 108.0], [68.857803, 112.0], [71.013199, 175.0], [72.397903, 120.0], [74.778801, 134.0], [78.386902, 118.0], [83.049698, 784.0], [89.023804, 317.0], [90.730598, 132.0], [101.084, 131.0], [107.769501, 135.0], [113.8209, 126.0], [119.370903, 143.0], [121.029404, 352.0], [145.914993, 123.0], [162.795197, 147.0], [169.014603, 167.0], [189.091995, 999.0], [205.087296, 389.0], [213.135193, 144.0], [243.042694, 280.0], [277.411285, 131.0], [301.03479, 209.0], [311.12851, 803.0], [312.132385, 135.0], [327.017303, 171.0], [347.078491, 127.0], [349.074188, 944.0], [350.080902, 227.0], [367.086914, 490.0], [373.385498, 137.0], [381.064911, 152.0], [395.081085, 842.0], [396.085297, 172.0], [403.337585, 153.0], [456.873505, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 232.0939 Da; putative annotation: N/A; putative formula: C14H18O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:10575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333831", "EXTRACTSCAN": "12292", "SCANS": "12292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-2912000000-3c95fee53b36f2c943a9"}, "peaks": [[56.030201, 97.0], [60.928902, 89.0], [61.4492, 95.0], [70.5616, 102.0], [71.013199, 116.0], [84.501099, 103.0], [87.487503, 90.0], [89.023903, 256.0], [91.913696, 337.0], [102.828499, 104.0], [109.029198, 143.0], [109.808998, 104.0], [112.985603, 162.0], [113.442299, 99.0], [121.029404, 317.0], [123.577003, 101.0], [130.748001, 101.0], [139.671494, 105.0], [150.193207, 117.0], [154.808197, 104.0], [161.060699, 479.0], [163.055099, 103.0], [165.055603, 999.0], [169.014206, 189.0], [173.067596, 103.0], [179.071594, 569.0], [179.2108, 130.0], [205.086807, 174.0], [223.240204, 125.0], [236.161194, 111.0], [241.469406, 119.0], [251.349899, 99.0], [326.444611, 132.0], [327.123688, 197.0], [329.531708, 117.0], [344.771515, 119.0], [345.134491, 484.0], [395.230011, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00217 PE 40:7 (delta mass: 68.0043 Da; putative annotation: N/A; putative formula: C7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.528000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_43.POOL.3:scan:1906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333832", "EXTRACTSCAN": "12293", "SCANS": "12293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0032000910-f2a2e5e9149b7ce27cc7"}, "peaks": [[140.012894, 12.0], [196.0392, 10.0], [229.194107, 22.0], [280.353302, 11.0], [281.247986, 265.0], [283.242188, 137.0], [327.231201, 280.0], [460.281006, 12.0], [478.295288, 78.0], [782.568115, 25.0], [788.516296, 999.0], [796.491699, 31.0], [796.532288, 15.0], [796.569885, 37.0], [856.508179, 185.0], [856.576904, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385720-01_C26H38O12_7-Hydroxy-1-({2-O-[(2E,6E)-8-hydroxy-2,6-dimethyl-2,6-octadienoyl]-beta-D-glucopyranosyl}oxy)-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 542.2436 Da; putative annotation: N/A; putative formula: C20H38N4O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1083.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_RA8_01_8357:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333833", "EXTRACTSCAN": "12294", "SCANS": "12294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0719080000-d487d5b0fbf276fa81ec"}, "peaks": [[101.023804, 24.0], [107.051598, 55.0], [109.068398, 13.0], [113.025398, 99.0], [121.101601, 11.0], [125.061897, 76.0], [133.063095, 10.0], [139.112503, 34.0], [149.060501, 11.0], [151.077103, 245.0], [161.046295, 39.0], [169.086899, 127.0], [179.059402, 14.0], [183.103607, 243.0], [184.107803, 16.0], [195.0672, 54.0], [213.077606, 181.0], [214.086502, 12.0], [225.116592, 19.0], [253.112305, 10.0], [355.105896, 15.0], [357.119598, 942.0], [358.124695, 71.0], [375.13089, 221.0], [376.132812, 30.0], [541.230713, 999.0], [542.233826, 145.0], [543.23877, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 98.0005 Da; putative annotation: N/A; putative formula: C4H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:4650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333834", "EXTRACTSCAN": "12295", "SCANS": "12295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-1930000000-cfd75c12da8da82f4901"}, "peaks": [[59.5425, 19.0], [64.294296, 22.0], [75.160103, 23.0], [79.020599, 23.0], [80.964897, 42.0], [81.441803, 25.0], [92.061996, 32.0], [93.034401, 80.0], [109.029404, 97.0], [111.976097, 25.0], [118.7369, 22.0], [119.050003, 34.0], [121.029404, 54.0], [133.053497, 53.0], [134.037598, 71.0], [134.061096, 999.0], [144.030106, 39.0], [147.9711, 37.0], [148.040497, 29.0], [166.018494, 25.0], [170.082306, 34.0], [193.454102, 30.0], [206.082306, 553.0], [250.039001, 72.0], [250.070602, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 146.0577 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100742_neg:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333835", "EXTRACTSCAN": "12296", "SCANS": "12296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1902000000-d52389c7e4980073ab97"}, "peaks": [[51.6637, 40.0], [54.041302, 36.0], [73.039902, 75.0], [78.3592, 57.0], [78.365402, 107.0], [78.373199, 69.0], [84.860397, 45.0], [85.4739, 48.0], [97.930496, 51.0], [123.0084, 320.0], [128.784607, 42.0], [130.087204, 191.0], [137.024902, 90.0], [138.031906, 336.0], [153.055801, 177.0], [166.998596, 96.0], [182.021698, 457.0], [197.045303, 999.0], [240.698807, 60.0], [293.439301, 53.0], [313.437714, 148.0], [313.477997, 226.0], [313.507904, 64.0], [343.102295, 63.0], [343.198792, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 54.0116 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:4965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333836", "EXTRACTSCAN": "12297", "SCANS": "12297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-df0ef81c5f4ad13cef77"}, "peaks": [[40.999699, 83.0], [44.998199, 71.0], [54.0056, 71.0], [55.018299, 83.0], [58.0047, 71.0], [58.842602, 71.0], [59.011902, 999.0], [59.753799, 71.0], [71.012901, 414.0], [73.034401, 71.0], [75.996803, 71.0], [78.954399, 248.0], [83.008698, 166.0], [85.035004, 83.0], [87.005798, 71.0], [89.023003, 248.0], [90.7966, 71.0], [91.385498, 71.0], [96.989197, 71.0], [98.037003, 71.0], [99.0065, 71.0], [100.013, 83.0], [101.024696, 166.0], [111.037498, 71.0], [113.017403, 83.0], [129.016098, 71.0], [140.016098, 83.0], [147.0672, 71.0], [152.995407, 83.0], [222.987, 83.0], [235.001694, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 79.7301 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.818000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_157NEG:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333837", "EXTRACTSCAN": "12298", "SCANS": "12298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1920000000-b0ee1b11019884ae83cc"}, "peaks": [[53.506401, 13.0], [55.979301, 15.0], [58.036201, 14.0], [59.442902, 15.0], [63.327599, 16.0], [69.440598, 16.0], [79.957802, 60.0], [93.035202, 62.0], [96.960602, 22.0], [106.043404, 70.0], [122.698196, 13.0], [127.8713, 27.0], [133.054398, 80.0], [133.923599, 21.0], [134.190704, 14.0], [142.710205, 15.0], [146.398193, 16.0], [147.069504, 14.0], [148.078094, 999.0], [151.877396, 16.0], [158.847504, 16.0], [166.089005, 190.0], [172.993103, 40.0], [185.847, 86.0], [187.843994, 413.0], [210.913406, 14.0], [227.893494, 14.0], [245.819794, 18.0], [246.032593, 30.0], [246.046707, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU081751 2-Hydroxy-3-phenoxypropyl prop-2-enoate|2-Hydroxy-3-phenoxypropyl acrylate|(2-hydroxy-3-phenoxypropyl) prop-2-enoate (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE30:scan:4176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333838", "EXTRACTSCAN": "12299", "SCANS": "12299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0930000000-e7a98dd240cb7dc4560b"}, "peaks": [[73.065598, 62.0], [84.990501, 59.0], [121.029404, 999.0], [141.053299, 163.0], [147.008698, 286.0], [165.019302, 155.0], [190.998596, 14.0], [221.081894, 679.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 281.1981 Da; putative annotation: N/A; putative formula: C16H27NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C2:scan:1094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333839", "EXTRACTSCAN": "12300", "SCANS": "12300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i10-9862500000-7272e463d47c386c1378"}, "peaks": [[55.822201, 209.0], [58.689999, 210.0], [59.013199, 436.0], [71.0131, 423.0], [89.0242, 515.0], [101.024597, 689.0], [103.763496, 212.0], [113.024399, 303.0], [125.617699, 237.0], [161.0457, 316.0], [234.065704, 318.0], [236.378998, 212.0], [236.403107, 226.0], [236.471802, 198.0], [244.473297, 195.0], [297.516205, 244.0], [307.192902, 237.0], [334.740509, 272.0], [417.249786, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 90.0313 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333840", "EXTRACTSCAN": "12301", "SCANS": "12301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-076b44d94d43f580c455"}, "peaks": [[51.186298, 24.0], [53.681198, 21.0], [57.033298, 63.0], [59.012501, 614.0], [71.012497, 693.0], [72.991699, 117.0], [73.028, 61.0], [74.005501, 53.0], [75.007401, 438.0], [79.955704, 39.0], [80.721397, 27.0], [80.963799, 474.0], [83.0121, 38.0], [85.028099, 625.0], [87.002701, 38.0], [87.0075, 368.0], [87.284599, 28.0], [89.023003, 580.0], [94.979401, 77.0], [95.012604, 118.0], [99.0075, 165.0], [101.022797, 78.0], [103.002197, 56.0], [113.023102, 999.0], [115.002403, 36.0], [116.070297, 73.0], [117.017998, 147.0], [119.0336, 40.0], [121.990402, 103.0], [129.018204, 55.0], [131.033493, 81.0], [135.0298, 594.0], [141.101593, 43.0], [185.092407, 102.0], [207.049393, 54.0], [209.930298, 23.0], [222.327698, 22.0], [249.062103, 71.0], [267.029388, 27.0], [267.071503, 790.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 98.0367 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333841", "EXTRACTSCAN": "12302", "SCANS": "12302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9440000000-2e4bdc811fadf4e1754c"}, "peaks": [[57.0336, 60.0], [59.012798, 336.0], [68.997299, 81.0], [69.033501, 72.0], [71.008598, 64.0], [71.012901, 999.0], [71.049103, 66.0], [72.992104, 148.0], [73.028397, 176.0], [75.007698, 200.0], [81.033699, 68.0], [83.0494, 95.0], [84.020798, 66.0], [85.028297, 270.0], [87.007698, 94.0], [87.044098, 73.0], [89.023399, 109.0], [95.012802, 430.0], [97.028702, 194.0], [99.008003, 62.0], [99.043999, 156.0], [101.023499, 252.0], [111.007797, 57.0], [111.044403, 151.0], [113.023499, 108.0], [115.002701, 59.0], [115.0392, 308.0], [123.007896, 66.0], [126.031303, 44.0], [127.039001, 95.0], [129.018799, 70.0], [129.054504, 66.0], [139.002899, 50.0], [141.018295, 63.0], [141.054993, 48.0], [145.050003, 85.0], [151.074402, 42.0], [155.033905, 79.0], [157.049896, 58.0], [191.055603, 288.0], [199.024399, 80.0], [201.075699, 107.0], [218.654602, 54.0], [218.680099, 259.0], [231.086899, 110.0], [248.943298, 46.0], [248.973495, 120.0], [249.061707, 508.0], [249.097504, 702.0], [249.126297, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1H-Indol-3-yl)-1-butanone (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333842", "EXTRACTSCAN": "12303", "SCANS": "12303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-325132576beed70ed8d1"}, "peaks": [[74.023201, 21.0], [116.049103, 123.0], [158.059906, 115.0], [170.059998, 86.0], [184.075806, 185.0], [186.091507, 999.0], [230.081802, 144.0], [230.139999, 12.0], [230.165207, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 55.9897 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_63LM_BESC-845-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run93:scan:1596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333843", "EXTRACTSCAN": "12304", "SCANS": "12304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-7940000000-02f28157bca6635ed99a"}, "peaks": [[52.694, 16.0], [59.0131, 21.0], [60.992599, 102.0], [71.013298, 67.0], [72.992599, 236.0], [75.008301, 999.0], [78.918198, 29.0], [79.873596, 22.0], [85.029099, 119.0], [87.008301, 62.0], [89.0242, 49.0], [95.882698, 18.0], [99.982803, 18.0], [101.015297, 20.0], [101.024101, 26.0], [103.003601, 992.0], [109.313004, 23.0], [111.0448, 37.0], [113.024002, 29.0], [113.661697, 19.0], [115.003601, 131.0], [125.660896, 18.0], [129.019104, 26.0], [131.035202, 133.0], [133.014297, 351.0], [140.392899, 17.0], [145.014297, 99.0], [149.060501, 29.0], [161.0457, 23.0], [177.040497, 42.0], [177.054993, 31.0], [178.899094, 19.0], [220.766693, 413.0], [221.007904, 21.0], [221.046494, 43.0], [221.066299, 650.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 534.3073 Da; putative annotation: N/A; putative formula: C25H47N2O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B5:scan:5702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333844", "EXTRACTSCAN": "12305", "SCANS": "12305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mit-5922002000-1a22ff027d2df1c899e1"}, "peaks": [[57.1357, 22.0], [59.014099, 608.0], [71.014099, 277.0], [73.0298, 299.0], [77.485703, 34.0], [78.918999, 55.0], [80.184898, 22.0], [81.035103, 22.0], [83.014198, 76.0], [83.050797, 41.0], [85.0298, 116.0], [86.001099, 37.0], [87.009003, 223.0], [87.045799, 25.0], [89.024597, 334.0], [97.0298, 31.0], [99.009102, 47.0], [99.046402, 27.0], [101.024803, 670.0], [103.040398, 326.0], [113.025002, 78.0], [115.040901, 57.0], [119.035599, 147.0], [125.025299, 126.0], [126.905998, 48.0], [127.040703, 86.0], [131.023193, 47.0], [131.035599, 848.0], [137.355392, 24.0], [141.020294, 29.0], [143.035294, 121.0], [145.051498, 117.0], [161.046494, 137.0], [162.841293, 27.0], [163.044693, 48.0], [163.061996, 762.0], [205.072495, 276.0], [221.067703, 261.0], [225.186996, 376.0], [247.083694, 38.0], [264.031494, 25.0], [265.093689, 72.0], [307.104614, 75.0], [325.115997, 59.0], [367.125397, 909.0], [402.325714, 24.0], [489.467102, 28.0], [581.112976, 24.0], [653.342529, 52.0], [697.374573, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 516.2437 Da; putative annotation: N/A; putative formula: C22H46O7P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333845", "EXTRACTSCAN": "12306", "SCANS": "12306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-6930000000-5817a769c8eff10ad07d"}, "peaks": [[55.018101, 100.0], [55.411098, 68.0], [55.755501, 74.0], [59.0131, 89.0], [60.071499, 81.0], [64.306099, 68.0], [70.980103, 70.0], [71.012901, 451.0], [73.028603, 284.0], [77.251801, 82.0], [83.013, 399.0], [85.028702, 247.0], [96.959702, 88.0], [97.028503, 145.0], [99.007896, 157.0], [99.401199, 70.0], [101.023697, 466.0], [113.0233, 999.0], [117.055199, 538.0], [125.023598, 207.0], [129.018295, 103.0], [143.034698, 114.0], [145.050095, 112.0], [159.065506, 480.0], [161.045502, 288.0], [201.077393, 162.0], [214.705399, 81.0], [218.191696, 571.0], [277.129791, 140.0], [279.108398, 170.0], [337.151398, 295.0], [499.204407, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 151.0212 Da; putative annotation: N/A; putative formula: C6H5N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333846", "EXTRACTSCAN": "12307", "SCANS": "12307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0960000000-adb25a16381cc52bb343"}, "peaks": [[74.0233, 13.0], [78.957397, 23.0], [110.0224, 12.0], [111.017998, 18.0], [124.0056, 85.0], [128.033493, 53.0], [140.033295, 53.0], [153.028702, 999.0], [154.032806, 14.0], [155.044296, 19.0], [156.027893, 11.0], [183.039398, 103.0], [220.8909, 20.0], [239.994904, 12.0], [243.060593, 804.0], [244.063599, 17.0], [247.992203, 11.0], [263.958588, 27.0], [264.960205, 28.0], [274.103088, 31.0], [275.031006, 27.0], [375.991913, 26.0], [394.083496, 43.0], [394.142914, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 53.9735 Da; putative annotation: N/A; putative formula: C2H-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:3444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333847", "EXTRACTSCAN": "12308", "SCANS": "12308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0900000000-82973e1f08a505392e79"}, "peaks": [[53.1628, 22.0], [67.743202, 23.0], [82.334396, 25.0], [87.844299, 24.0], [93.033401, 33.0], [119.040298, 47.0], [119.048897, 930.0], [119.332901, 24.0], [121.028297, 45.0], [121.065002, 35.0], [128.887894, 24.0], [131.049301, 37.0], [132.056702, 98.0], [133.064697, 73.0], [147.0439, 100.0], [148.075607, 999.0], [176.070908, 361.0], [220.061905, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 165.079 Da; putative annotation: N/A; putative formula: C9H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:3363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333848", "EXTRACTSCAN": "12309", "SCANS": "12309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-a1e997c199614cd320af"}, "peaks": [[52.904099, 25.0], [59.0135, 66.0], [71.013603, 112.0], [73.029404, 123.0], [82.872002, 25.0], [83.013603, 44.0], [89.0243, 233.0], [97.029503, 113.0], [97.225998, 26.0], [100.894897, 27.0], [101.0243, 367.0], [101.5186, 27.0], [113.024002, 34.0], [115.040604, 30.0], [116.196297, 27.0], [119.034599, 62.0], [141.672897, 34.0], [143.035095, 125.0], [147.044907, 86.0], [161.045502, 573.0], [164.071503, 999.0], [179.056, 310.0], [247.597794, 27.0], [342.321594, 35.0], [352.394104, 29.0], [362.15741, 25.0], [372.446106, 25.0], [389.627502, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 367.9738 Da; putative annotation: N/A; putative formula: C7H14O11P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333849", "EXTRACTSCAN": "12310", "SCANS": "12310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-1911300000-9f92018274c31fbfb330"}, "peaks": [[55.361401, 11.0], [56.615601, 12.0], [59.0135, 23.0], [63.039501, 13.0], [71.013496, 17.0], [72.992798, 80.0], [89.0243, 28.0], [92.060898, 18.0], [92.065598, 17.0], [102.956902, 45.0], [103.003601, 45.0], [104.953598, 20.0], [112.985703, 45.0], [113.0243, 60.0], [131.035004, 54.0], [140.980896, 86.0], [147.849899, 14.0], [153.016602, 22.0], [157.014496, 13.0], [168.975494, 22.0], [193.017197, 34.0], [193.022705, 15.0], [193.035294, 999.0], [215.0177, 29.0], [238.932907, 13.0], [240.603302, 14.0], [261.023193, 100.0], [267.014191, 15.0], [289.017609, 15.0], [290.949005, 95.0], [298.669403, 15.0], [304.930389, 80.0], [311.002289, 23.0], [334.940887, 67.0], [349.038513, 32.0], [394.960297, 32.0], [409.060486, 570.0], [425.034485, 17.0], [502.391998, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:2900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333850", "EXTRACTSCAN": "12311", "SCANS": "12311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0920000000-2217e17da9f207a3bb78"}, "peaks": [[96.962303, 190.0], [112.981697, 23.0], [113.040199, 68.0], [117.036201, 105.0], [130.038803, 49.0], [131.048294, 147.0], [135.049805, 50.0], [141.038193, 76.0], [145.031799, 78.0], [146.030807, 78.0], [146.040695, 26.0], [159.045593, 999.0], [160.052994, 68.0], [161.060501, 870.0], [205.046097, 123.0], [217.054001, 127.0], [235.059906, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 396.2148 Da; putative annotation: N/A; putative formula: C21H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333851", "EXTRACTSCAN": "12312", "SCANS": "12312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ra0-8902020000-77a5eaf5e41b95edfaba"}, "peaks": [[55.017899, 34.0], [57.033501, 33.0], [59.012798, 999.0], [71.012802, 657.0], [72.293602, 27.0], [72.319199, 28.0], [73.028503, 254.0], [78.364601, 25.0], [83.012901, 59.0], [85.028397, 238.0], [87.706902, 26.0], [89.0233, 749.0], [92.611603, 26.0], [97.028603, 36.0], [97.046204, 27.0], [99.007599, 50.0], [100.013, 27.0], [100.026398, 31.0], [101.0233, 990.0], [103.039001, 188.0], [107.4897, 30.0], [113.023399, 448.0], [115.039101, 36.0], [115.2033, 31.0], [118.347504, 27.0], [119.033897, 383.0], [121.230904, 27.0], [127.039001, 58.0], [131.033707, 71.0], [143.033905, 224.0], [145.049896, 43.0], [149.044601, 33.0], [161.044601, 376.0], [163.060104, 216.0], [168.607498, 31.0], [177.960205, 29.0], [179.055206, 85.0], [205.071106, 76.0], [221.1539, 106.0], [236.945007, 29.0], [247.081406, 148.0], [303.51001, 112.0], [365.200104, 28.0], [377.863892, 31.0], [383.207611, 747.0], [436.846405, 31.0], [469.911285, 34.0], [519.454529, 33.0], [529.265015, 956.0], [575.27063, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 48.0726 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:5422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333852", "EXTRACTSCAN": "12313", "SCANS": "12313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-4905000000-e1a4486aa50c60de8fbb"}, "peaks": [[53.202999, 59.0], [55.798, 66.0], [57.466801, 57.0], [59.012798, 464.0], [59.487202, 68.0], [67.794601, 59.0], [71.012901, 410.0], [74.148903, 65.0], [89.023399, 746.0], [101.023598, 268.0], [113.023399, 229.0], [123.043999, 72.0], [135.982803, 105.0], [136.052002, 84.0], [140.649704, 65.0], [150.031296, 296.0], [151.039398, 162.0], [161.044601, 83.0], [165.054901, 700.0], [174.955505, 72.0], [179.055405, 463.0], [181.050095, 136.0], [188.324295, 68.0], [195.065704, 939.0], [211.133408, 214.0], [212.470505, 66.0], [216.489594, 65.0], [311.092712, 149.0], [341.583801, 68.0], [343.118103, 999.0], [384.024414, 68.0], [391.110809, 78.0], [391.139801, 247.0], [391.197388, 281.0], [391.270203, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thaxtomin A (delta mass: 205.0729 Da; putative annotation: N/A; putative formula: C5H12N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333853", "EXTRACTSCAN": "12314", "SCANS": "12314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0910400000-060cedc7620dd0c6df2e"}, "peaks": [[93.032997, 19.0], [98.022797, 12.0], [107.048798, 116.0], [111.055, 16.0], [112.026299, 28.0], [121.028099, 13.0], [127.050102, 70.0], [130.064804, 156.0], [130.074295, 10.0], [133.028, 25.0], [140.021393, 289.0], [155.044998, 880.0], [156.031998, 16.0], [158.059906, 16.0], [159.055298, 13.0], [160.075302, 22.0], [161.034393, 58.0], [169.039307, 26.0], [170.047897, 11.0], [178.086502, 16.0], [185.080597, 11.0], [192.065704, 53.0], [204.065506, 143.0], [245.092804, 74.0], [263.103912, 23.0], [275.114105, 36.0], [285.100189, 14.0], [301.093903, 17.0], [329.088501, 45.0], [437.146515, 999.0], [438.150787, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 296.0895 Da; putative annotation: N/A; putative formula: C14H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_39RZM_BESC-360-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run457:scan:1442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333854", "EXTRACTSCAN": "12315", "SCANS": "12315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0916300000-0114f3ce02be1520aebb"}, "peaks": [[71.013802, 19.0], [73.029404, 14.0], [85.029404, 29.0], [89.024399, 77.0], [101.024399, 56.0], [103.0401, 108.0], [111.008797, 11.0], [111.045197, 12.0], [113.024498, 253.0], [119.035004, 52.0], [123.008904, 14.0], [127.0401, 12.0], [141.019394, 248.0], [145.050705, 32.0], [159.029907, 14.0], [163.061203, 625.0], [177.056198, 15.0], [197.022293, 49.0], [202.078796, 184.0], [202.095901, 46.0], [202.100693, 27.0], [202.1073, 15.0], [229.050598, 12.0], [249.076797, 34.0], [305.087891, 999.0], [305.105988, 12.0], [351.093506, 85.0], [413.145813, 23.0], [459.106598, 321.0], [459.150696, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-2-(2-methoxy-2-oxoethyl)butanedioic acid (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333855", "EXTRACTSCAN": "12316", "SCANS": "12316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-477dd786d50c90cbe5b1"}, "peaks": [[111.008102, 111.0], [125.023903, 34.0], [129.018707, 78.0], [143.034393, 31.0], [147.029404, 15.0], [159.029297, 19.0], [161.044907, 58.0], [173.539001, 62.0], [176.836807, 31.0], [177.039902, 54.0], [187.024506, 52.0], [191.019302, 20.0], [205.035095, 999.0], [206.038803, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 115.9404 Da; putative annotation: N/A; putative formula: C3H2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.965000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:5770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333856", "EXTRACTSCAN": "12317", "SCANS": "12317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-c06e220da8216223f774"}, "peaks": [[57.0331, 48.0], [59.012402, 422.0], [71.012299, 97.0], [72.9916, 23.0], [73.028, 18.0], [75.007202, 104.0], [76.959702, 21.0], [83.012398, 13.0], [85.015099, 11.0], [85.027901, 473.0], [87.007202, 61.0], [89.022903, 43.0], [95.012199, 171.0], [99.007103, 181.0], [103.001999, 69.0], [112.936401, 60.0], [113.022697, 999.0], [114.025902, 28.0], [114.913399, 12.0], [114.933296, 622.0], [115.001999, 32.0], [115.026802, 38.0], [117.017601, 70.0], [126.999496, 129.0], [129.017502, 53.0], [141.014999, 61.0], [157.012497, 23.0], [172.952805, 20.0], [175.022903, 181.0], [177.027802, 13.0], [187.976105, 12.0], [207.965698, 19.0], [211.018997, 41.0], [231.966003, 23.0], [290.966187, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 62.9955 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_E6:scan:884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333857", "EXTRACTSCAN": "12318", "SCANS": "12318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-8139000000-7153719cd35e160c1cab"}, "peaks": [[58.995602, 30.0], [61.987801, 592.0], [61.9907, 47.0], [64.440201, 27.0], [66.454002, 25.0], [68.155296, 31.0], [70.645798, 26.0], [73.029198, 106.0], [73.066803, 34.0], [110.419502, 34.0], [111.251503, 33.0], [123.982399, 32.0], [124.486801, 30.0], [129.8479, 28.0], [192.252502, 35.0], [211.077393, 54.0], [243.065994, 71.0], [244.082199, 33.0], [269.083496, 145.0], [271.098785, 70.0], [343.118408, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 1020.2935 Da; putative annotation: N/A; putative formula: C68H44O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1361.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200509_neg_1:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333858", "EXTRACTSCAN": "12319", "SCANS": "12319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2912001000-64d3f4b86c72a669f124"}, "peaks": [[79.5756, 127.0], [89.023102, 219.0], [89.149902, 138.0], [92.927002, 204.0], [94.924004, 227.0], [97.028702, 155.0], [101.0233, 703.0], [113.023598, 346.0], [126.498901, 164.0], [132.861694, 150.0], [143.033493, 191.0], [160.736404, 151.0], [161.044998, 999.0], [168.381805, 169.0], [179.055496, 367.0], [221.065598, 260.0], [263.079712, 224.0], [279.004608, 174.0], [313.068207, 174.0], [341.109985, 298.0], [383.121887, 489.0], [444.683105, 157.0], [490.600098, 162.0], [651.776794, 181.0], [673.238281, 210.0], [787.391479, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 715.5606 Da; putative annotation: N/A; putative formula: C41H73N5O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "876.606000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:14120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333859", "EXTRACTSCAN": "12320", "SCANS": "12320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-6961000010-0c51c51a5ad3c6ec0510"}, "peaks": [[69.033203, 17.0], [71.012299, 403.0], [73.027901, 217.0], [78.957497, 129.0], [83.012299, 49.0], [85.028, 69.0], [87.007202, 97.0], [89.022797, 515.0], [95.0121, 22.0], [96.958504, 40.0], [97.028, 64.0], [101.022697, 591.0], [113.022697, 242.0], [115.0383, 19.0], [119.033302, 130.0], [125.022499, 50.0], [131.033401, 50.0], [141.015305, 78.0], [143.033096, 154.0], [152.994293, 21.0], [161.043701, 428.0], [168.041199, 39.0], [179.054199, 394.0], [219.064804, 71.0], [219.725601, 24.0], [219.751495, 18.0], [221.064804, 999.0], [225.220703, 50.0], [229.194199, 30.0], [255.231995, 26.0], [263.075714, 84.0], [271.226715, 62.0], [280.262909, 28.0], [283.241486, 120.0], [283.2677, 40.0], [296.258301, 30.0], [303.231201, 17.0], [327.230988, 378.0], [328.236786, 25.0], [331.262695, 20.0], [474.330109, 24.0], [492.34259, 99.0], [534.485413, 64.0], [552.497681, 49.0], [714.546875, 29.0], [779.588318, 35.0], [794.608521, 32.0], [802.570618, 164.0], [803.580688, 17.0], [876.599304, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-3-(4-Acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid (delta mass: 396.251 Da; putative annotation: N/A; putative formula: C22H36O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.448000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_GA11_01_8208:scan:402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333860", "EXTRACTSCAN": "12321", "SCANS": "12321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7d-0193000000-79de1cfb20ff975cb283"}, "peaks": [[85.027603, 33.0], [87.044098, 115.0], [96.023399, 40.0], [151.074402, 36.0], [161.035797, 28.0], [167.085999, 26.0], [171.098404, 24.0], [177.124405, 67.0], [187.097305, 34.0], [191.055603, 36.0], [193.161697, 180.0], [195.139694, 22.0], [201.164597, 21.0], [205.160599, 26.0], [209.089706, 15.0], [219.181107, 39.0], [221.174103, 59.0], [231.175705, 338.0], [235.027893, 54.0], [235.843597, 37.0], [236.607605, 12.0], [237.151703, 999.0], [238.154007, 34.0], [248.166107, 17.0], [249.186401, 501.0], [255.003906, 33.0], [268.998108, 16.0], [291.197601, 98.0], [293.173492, 676.0], [297.192413, 65.0], [311.193695, 29.0], [317.175903, 18.0], [319.221802, 23.0], [326.198486, 22.0], [351.144287, 36.0], [351.227203, 30.0], [352.217804, 43.0], [352.294006, 17.0], [353.19989, 741.0], [371.218903, 62.0], [384.9039, 18.0], [395.256714, 50.0], [397.2258, 109.0], [526.362793, 17.0], [665.264221, 21.0], [701.338684, 11.0], [749.4245, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenethyl sophoroside (delta mass: 492.2133 Da; putative annotation: N/A; putative formula: C26H24N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8402:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333861", "EXTRACTSCAN": "12322", "SCANS": "12322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0860900000-c254f2f074378e263341"}, "peaks": [[71.015503, 14.0], [83.010399, 12.0], [85.029404, 15.0], [87.006798, 14.0], [89.022598, 35.0], [101.024399, 91.0], [101.058197, 11.0], [113.0233, 89.0], [119.034302, 67.0], [125.0214, 21.0], [129.018799, 20.0], [131.036896, 37.0], [143.030807, 24.0], [149.042603, 22.0], [159.026703, 35.0], [161.044907, 211.0], [179.054993, 405.0], [221.066193, 499.0], [222.067596, 28.0], [263.077393, 285.0], [283.115112, 11.0], [323.101105, 13.0], [341.109192, 12.0], [356.033295, 12.0], [436.996887, 12.0], [445.172211, 999.0], [446.173309, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Poliothyrsoside (delta mass: 406.1509 Da; putative annotation: N/A; putative formula: C16H27N2O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8402:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333862", "EXTRACTSCAN": "12323", "SCANS": "12323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900200000-c6d6335a864414f4e8ab"}, "peaks": [[76.667999, 15.0], [108.019302, 53.0], [121.024498, 20.0], [123.044403, 19.0], [135.043594, 50.0], [136.016602, 26.0], [137.022598, 87.0], [138.031693, 999.0], [138.183197, 10.0], [139.038895, 208.0], [150.026001, 17.0], [151.040604, 63.0], [152.041595, 12.0], [153.056305, 11.0], [162.028793, 14.0], [163.035706, 80.0], [181.049393, 109.0], [192.991302, 17.0], [193.048798, 32.0], [281.059998, 71.0], [371.145386, 16.0], [405.118408, 360.0], [406.124786, 56.0], [499.14389, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 358.113 Da; putative annotation: N/A; putative formula: C13H28O5P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8505:scan:213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333863", "EXTRACTSCAN": "12324", "SCANS": "12324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-0934114400-c27da09294db626266c2"}, "peaks": [[101.022797, 300.0], [112.7285, 89.0], [112.984802, 889.0], [113.022003, 76.0], [119.033699, 316.0], [139.037292, 61.0], [149.056198, 96.0], [159.022202, 92.0], [161.039902, 367.0], [166.9944, 100.0], [167.033493, 238.0], [179.057404, 708.0], [181.005203, 74.0], [199.022202, 80.0], [201.040894, 56.0], [221.067398, 867.0], [245.068604, 79.0], [263.074005, 126.0], [287.044891, 87.0], [287.090515, 53.0], [287.456085, 66.0], [303.069, 60.0], [305.090393, 181.0], [323.102203, 541.0], [324.100586, 101.0], [339.067291, 73.0], [341.10849, 428.0], [345.079315, 126.0], [363.196411, 60.0], [467.128387, 109.0], [485.155701, 399.0], [485.651886, 63.0], [504.131409, 72.0], [507.119507, 78.0], [585.205322, 167.0], [586.223572, 72.0], [589.173218, 213.0], [607.22583, 62.0], [647.205505, 868.0], [648.21228, 210.0], [665.21582, 218.0], [669.189514, 341.0], [670.192383, 79.0], [687.206116, 99.0], [715.172791, 82.0], [747.254578, 999.0], [748.268005, 308.0], [769.233215, 287.0], [791.234985, 66.0], [815.218872, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(4-Hydroxybenzoyl)valyl-N-(2-carboxy-6-hydroxyphenyl)prolinamide (delta mass: 310.1287 Da; putative annotation: N/A; putative formula: C14H22N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8505:scan:393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333864", "EXTRACTSCAN": "12325", "SCANS": "12325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0461900000-f7faf8c9760dd51016db"}, "peaks": [[108.045998, 127.0], [114.387604, 25.0], [134.022095, 69.0], [135.049103, 35.0], [152.033798, 174.0], [174.093307, 88.0], [178.021103, 34.0], [195.118195, 30.0], [203.289597, 32.0], [205.104507, 63.0], [209.047806, 81.0], [218.080902, 80.0], [222.233902, 32.0], [247.752502, 28.0], [249.087296, 409.0], [250.106598, 16.0], [270.515411, 34.0], [315.14679, 16.0], [328.121613, 19.0], [348.135101, 38.0], [348.187714, 41.0], [349.156799, 24.0], [379.980286, 22.0], [468.177704, 999.0], [469.185699, 68.0], [476.988586, 18.0], [505.032013, 26.0], [511.290192, 28.0], [777.315308, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100972 Myricetin-3-Galactoside|Myrc-3-Gal|Myricetin-3-Galactopyranoside (delta mass: 308.0891 Da; putative annotation: N/A; putative formula: C15H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333865", "EXTRACTSCAN": "12326", "SCANS": "12326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0597201000-559c1bc514d324af9f90"}, "peaks": [[63.023998, 39.0], [65.003304, 67.0], [83.013802, 35.0], [91.4599, 56.0], [107.013901, 108.0], [109.029602, 65.0], [117.034798, 22.0], [124.016701, 99.0], [135.009094, 29.0], [137.024399, 89.0], [143.0504, 17.0], [145.030106, 29.0], [151.003494, 231.0], [152.012802, 19.0], [158.037003, 22.0], [159.045105, 51.0], [161.024796, 21.0], [163.003799, 28.0], [164.011902, 40.0], [171.045105, 17.0], [174.032501, 22.0], [175.040298, 29.0], [178.998596, 161.0], [185.024704, 27.0], [187.040405, 42.0], [189.020096, 26.0], [197.025299, 18.0], [197.882401, 18.0], [199.040298, 37.0], [203.034698, 82.0], [213.019501, 55.0], [214.027695, 120.0], [215.035202, 52.0], [227.0354, 34.0], [231.029602, 21.0], [241.014404, 19.0], [242.021896, 87.0], [243.030197, 128.0], [259.024597, 155.0], [270.017212, 113.0], [271.025208, 630.0], [271.055115, 24.0], [287.019989, 418.0], [315.013794, 42.0], [316.022614, 999.0], [317.030396, 468.0], [479.08371, 611.0], [625.119385, 368.0], [776.887207, 21.0], [779.822083, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 246.1464 Da; putative annotation: N/A; putative formula: C12H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333866", "EXTRACTSCAN": "12327", "SCANS": "12327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9431000000-2a3df50ff16bc128b39f"}, "peaks": [[50.4259, 35.0], [51.617599, 31.0], [57.034599, 64.0], [59.013901, 571.0], [61.877201, 38.0], [68.135399, 44.0], [68.995598, 84.0], [71.013802, 568.0], [73.029404, 308.0], [83.013901, 89.0], [85.029503, 289.0], [85.445297, 38.0], [89.024399, 95.0], [100.955299, 42.0], [101.024399, 424.0], [102.520203, 40.0], [108.022003, 63.0], [108.4104, 41.0], [113.024696, 176.0], [156.542099, 49.0], [161.045898, 237.0], [162.9776, 57.0], [263.149902, 999.0], [395.192505, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333867", "EXTRACTSCAN": "12328", "SCANS": "12328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9722000000-d976d11979ca5e23a5e5"}, "peaks": [[57.033501, 237.0], [59.012798, 483.0], [71.012802, 178.0], [72.991997, 196.0], [73.028397, 258.0], [75.007797, 197.0], [83.049004, 109.0], [85.028503, 110.0], [87.007698, 999.0], [87.013199, 75.0], [87.043999, 219.0], [89.023499, 80.0], [97.028503, 96.0], [97.064697, 234.0], [99.044098, 203.0], [101.023399, 90.0], [111.0075, 101.0], [111.043999, 135.0], [113.023903, 66.0], [113.059799, 166.0], [115.039299, 98.0], [123.081001, 73.0], [125.060204, 213.0], [127.039101, 174.0], [127.0755, 180.0], [129.054306, 90.0], [137.060104, 89.0], [141.090698, 86.0], [143.070496, 282.0], [145.049698, 107.0], [155.070694, 114.0], [159.065506, 71.0], [162.893402, 64.0], [167.071106, 79.0], [167.107407, 95.0], [173.044495, 66.0], [183.010696, 250.0], [185.081299, 98.0], [199.0961, 76.0], [213.1138, 85.0], [229.015594, 97.0], [255.1241, 95.0], [257.102509, 103.0], [259.083801, 89.0], [259.120392, 97.0], [273.134705, 235.0], [299.113892, 110.0], [317.085999, 139.0], [317.124115, 588.0], [317.160797, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 163.0346 Da; putative annotation: N/A; putative formula: C3H9N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_9LM_BESC-133-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run284:scan:2691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333868", "EXTRACTSCAN": "12329", "SCANS": "12329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-0901400000-f514773a7d938021c530"}, "peaks": [[56.897598, 13.0], [59.489899, 13.0], [59.7388, 13.0], [71.013603, 23.0], [74.610802, 14.0], [75.056602, 13.0], [85.029198, 36.0], [91.204597, 13.0], [95.013901, 30.0], [108.021698, 399.0], [108.028801, 29.0], [109.024902, 95.0], [109.030502, 49.0], [110.033203, 28.0], [112.926201, 15.0], [117.0345, 18.0], [123.008202, 26.0], [125.3983, 15.0], [132.901306, 18.0], [133.029907, 195.0], [134.032593, 93.0], [135.045395, 59.0], [136.048492, 48.0], [152.011398, 374.0], [153.014893, 223.0], [154.022903, 43.0], [161.024399, 343.0], [162.027802, 277.0], [179.034302, 19.0], [192.813797, 17.0], [234.172607, 16.0], [246.108505, 15.0], [256.452393, 17.0], [271.026215, 18.0], [287.020386, 35.0], [315.015808, 19.0], [315.071686, 103.0], [316.019714, 35.0], [316.075592, 104.0], [344.035492, 22.0], [410.327301, 17.0], [434.116089, 33.0], [477.624298, 17.0], [478.108307, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2575:scan:2872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333869", "EXTRACTSCAN": "12330", "SCANS": "12330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gy6-6719000000-edb2b21202c043e9f0b9"}, "peaks": [[58.028999, 59.0], [59.014198, 475.0], [71.013496, 326.0], [89.021896, 364.0], [113.016502, 246.0], [139.002808, 182.0], [161.044006, 637.0], [176.986298, 411.0], [225.086395, 348.0], [300.995697, 670.0], [341.187988, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 42.0121 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_17_HILICneg:scan:14449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333870", "EXTRACTSCAN": "12331", "SCANS": "12331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-8941000800-73b32d972710e3df2a57"}, "peaks": [[59.013901, 273.0], [71.014, 167.0], [73.029701, 95.0], [78.230103, 30.0], [78.583199, 44.0], [80.495598, 28.0], [83.014503, 42.0], [85.029701, 86.0], [89.024696, 216.0], [97.029503, 71.0], [101.024597, 310.0], [104.606499, 31.0], [113.0242, 162.0], [119.035202, 113.0], [143.035904, 64.0], [161.0466, 219.0], [179.056198, 197.0], [221.066605, 512.0], [263.078613, 50.0], [383.120605, 158.0], [425.127106, 39.0], [471.870789, 30.0], [527.162781, 94.0], [707.22583, 999.0], [707.380127, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 662.4173 Da; putative annotation: N/A; putative formula: C35H59N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.609000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:7_Schmitt_Kopplin_A15M_Neg_MS2_1_28_07_2021:scan:3927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333871", "EXTRACTSCAN": "12332", "SCANS": "12332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-c3024392a6569704c158"}, "peaks": [[183.026596, 26.0], [225.371094, 13.0], [231.672195, 13.0], [240.318604, 13.0], [325.0802, 14.0], [325.12439, 13.0], [325.148285, 13.0], [325.157501, 14.0], [325.164886, 27.0], [325.17041, 40.0], [325.179596, 446.0], [325.185089, 999.0], [325.196106, 162.0], [325.201691, 67.0], [325.203491, 67.0], [325.209015, 26.0], [325.2164, 40.0], [325.223694, 13.0], [325.225586, 13.0], [325.227386, 13.0], [325.23111, 26.0], [325.236603, 13.0], [325.245789, 13.0], [325.512695, 14.0], [326.183197, 13.0], [326.194214, 13.0], [326.197906, 13.0], [326.205292, 13.0], [326.209015, 13.0], [327.188385, 13.0], [327.566803, 13.0], [329.514404, 13.0], [343.074799, 13.0], [345.208191, 13.0], [357.018494, 13.0], [357.039703, 13.0], [371.145599, 13.0], [384.21759, 13.0], [388.220215, 13.0], [393.163788, 13.0], [436.170197, 13.0], [440.158112, 13.0], [447.270508, 13.0], [474.188385, 13.0], [475.660492, 13.0], [987.539978, 26.0], [987.552795, 26.0], [987.57843, 26.0], [987.6073, 26.0], [987.690674, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 114.0388 Da; putative annotation: N/A; putative formula: C3H6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A5_Peach_Peach1:scan:1096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333872", "EXTRACTSCAN": "12333", "SCANS": "12333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kai-7910140000-e4b7a1f43ace09174c19"}, "peaks": [[57.034, 46.0], [58.806099, 47.0], [59.0135, 552.0], [60.477501, 38.0], [68.995003, 59.0], [71.013199, 339.0], [72.992599, 211.0], [85.028999, 213.0], [89.024399, 197.0], [101.024498, 269.0], [112.986099, 53.0], [113.024803, 215.0], [119.035103, 99.0], [124.016197, 53.0], [129.092499, 59.0], [138.033401, 209.0], [141.092194, 234.0], [153.056107, 290.0], [165.018997, 86.0], [170.150406, 50.0], [175.097198, 399.0], [203.072296, 84.0], [203.091599, 102.0], [233.084, 82.0], [289.072998, 62.0], [373.129913, 88.0], [419.170288, 325.0], [428.884186, 60.0], [581.225403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333873", "EXTRACTSCAN": "12334", "SCANS": "12334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-2920000000-1e147efc53404d2f843c"}, "peaks": [[59.013699, 181.0], [71.013802, 215.0], [73.029404, 52.0], [75.008797, 29.0], [83.014, 31.0], [85.029404, 103.0], [89.024399, 52.0], [93.0345, 489.0], [95.013802, 25.0], [95.050301, 20.0], [99.008797, 29.0], [101.024399, 128.0], [106.042503, 56.0], [107.050301, 790.0], [108.021896, 29.0], [109.029503, 78.0], [113.024399, 152.0], [119.050499, 36.0], [121.029503, 96.0], [122.037399, 118.0], [123.045197, 231.0], [129.019196, 22.0], [133.029404, 63.0], [135.045197, 159.0], [147.896805, 18.0], [147.904907, 31.0], [147.9142, 51.0], [147.924393, 53.0], [147.933304, 26.0], [147.942596, 23.0], [147.951706, 19.0], [149.024399, 58.0], [149.060593, 41.0], [150.032196, 60.0], [151.0401, 999.0], [151.047501, 20.0], [153.019699, 32.0], [159.030197, 31.0], [161.024597, 52.0], [161.045593, 116.0], [161.060898, 22.0], [165.056107, 21.0], [173.497894, 26.0], [177.056396, 28.0], [189.055893, 41.0], [191.061401, 38.0], [202.078796, 577.0], [202.095795, 132.0], [202.100601, 83.0], [267.108185, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 274.1937 Da; putative annotation: N/A; putative formula: C18H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:4895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333874", "EXTRACTSCAN": "12335", "SCANS": "12335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0369010000-d74fc78e12bb873dea69"}, "peaks": [[128.037994, 104.0], [143.047806, 215.0], [160.008194, 23.0], [179.045395, 76.0], [254.084, 308.0], [272.094086, 390.0], [306.078491, 999.0], [520.32489, 42.0], [580.255676, 44.0], [580.333923, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 484.2677 Da; putative annotation: N/A; putative formula: C26H44O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333875", "EXTRACTSCAN": "12336", "SCANS": "12336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9f-9700102000-e0e8fa4217d684df6920"}, "peaks": [[55.018101, 31.0], [56.905899, 28.0], [57.033798, 52.0], [59.010201, 64.0], [59.0131, 999.0], [69.033897, 44.0], [69.818001, 30.0], [71.013199, 498.0], [71.482597, 44.0], [72.992401, 62.0], [73.0289, 215.0], [73.032097, 29.0], [83.013298, 45.0], [85.028999, 270.0], [85.065598, 38.0], [86.000397, 36.0], [87.008301, 226.0], [87.044403, 53.0], [87.408699, 30.0], [89.0186, 31.0], [89.024002, 640.0], [95.013603, 47.0], [97.029404, 37.0], [99.008698, 59.0], [101.0242, 656.0], [113.024399, 385.0], [115.040199, 136.0], [119.034698, 243.0], [125.0243, 43.0], [131.034698, 169.0], [139.781601, 36.0], [143.034698, 285.0], [145.0504, 79.0], [161.0457, 126.0], [163.061295, 89.0], [169.123505, 405.0], [179.056396, 244.0], [183.102798, 92.0], [205.071594, 107.0], [221.066696, 120.0], [249.061096, 37.0], [261.231812, 36.0], [265.245605, 36.0], [319.211609, 103.0], [323.099091, 41.0], [479.25, 244.0], [481.268188, 157.0], [493.226105, 51.0], [627.267212, 39.0], [643.317322, 830.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 538.2981 Da; putative annotation: N/A; putative formula: C38H38N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333876", "EXTRACTSCAN": "12337", "SCANS": "12337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9400002000-70b6e23fe0303458bdd5"}, "peaks": [[51.617001, 104.0], [59.0131, 962.0], [60.067402, 116.0], [64.3834, 105.0], [69.684303, 99.0], [71.013199, 538.0], [73.028999, 143.0], [85.029198, 226.0], [89.024101, 596.0], [95.740097, 122.0], [98.515602, 108.0], [101.024101, 498.0], [102.071701, 110.0], [111.088203, 108.0], [113.024597, 344.0], [119.035004, 357.0], [179.055893, 222.0], [347.245209, 140.0], [355.939514, 131.0], [671.351318, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 155.0725 Da; putative annotation: N/A; putative formula: C5H10N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "820.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333877", "EXTRACTSCAN": "12338", "SCANS": "12338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lb-0304394010-17ec51c4ebe46c19f932"}, "peaks": [[89.026199, 20.0], [101.025902, 28.0], [113.025002, 105.0], [119.034599, 17.0], [131.0345, 10.0], [143.034698, 20.0], [154.0625, 202.0], [161.0457, 281.0], [179.056305, 102.0], [221.066498, 23.0], [226.081802, 91.0], [270.156799, 28.0], [281.081512, 10.0], [314.892792, 10.0], [316.114288, 133.0], [323.098785, 18.0], [341.106903, 199.0], [365.1138, 20.0], [383.120087, 510.0], [407.123596, 37.0], [425.130402, 392.0], [443.140991, 278.0], [472.697388, 10.0], [483.145905, 13.0], [485.15509, 23.0], [503.163086, 240.0], [545.173096, 999.0], [570.69873, 12.0], [587.179321, 564.0], [601.13147, 12.0], [605.191406, 298.0], [647.198486, 21.0], [665.215027, 637.0], [722.112488, 28.0], [774.313477, 22.0], [820.077271, 20.0], [820.28418, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 288.0083 Da; putative annotation: N/A; putative formula: C8H9N4O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S2_W1:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333878", "EXTRACTSCAN": "12339", "SCANS": "12339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-0590100000-75265faf4b3957748597"}, "peaks": [[80.965897, 127.0], [123.035004, 187.0], [134.061203, 49.0], [139.036499, 249.0], [167.092804, 145.0], [168.066895, 55.0], [182.116592, 114.0], [192.066101, 292.0], [192.102203, 825.0], [192.115906, 117.0], [193.099197, 156.0], [199.058807, 40.0], [210.074203, 428.0], [210.1129, 999.0], [210.149002, 285.0], [221.016602, 293.0], [253.065598, 358.0], [254.054993, 471.0], [254.102997, 583.0], [254.137497, 135.0], [255.170807, 180.0], [297.157104, 48.0], [438.065491, 294.0], [454.1427, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 58.2701 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:CD2-1-1-DI:scan:3455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333879", "EXTRACTSCAN": "12340", "SCANS": "12340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0020000090-f80f6483c542619b91ab"}, "peaks": [[152.996094, 17.0], [223.001694, 15.0], [241.012207, 97.0], [281.247803, 149.0], [282.252014, 12.0], [297.03891, 19.0], [417.24231, 70.0], [579.294922, 77.0], [597.303406, 14.0], [835.53479, 34.0], [861.55127, 999.0], [919.625916, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 188.0322 Da; putative annotation: N/A; putative formula: C7H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:1910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333880", "EXTRACTSCAN": "12341", "SCANS": "12341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvi-3903000000-678eee0af04d4350e375"}, "peaks": [[59.012798, 100.0], [60.058601, 107.0], [68.996696, 95.0], [70.9757, 158.0], [71.012604, 141.0], [72.1446, 99.0], [79.9562, 101.0], [80.963898, 118.0], [81.033401, 179.0], [83.012497, 172.0], [96.7789, 135.0], [99.007599, 111.0], [105.574799, 95.0], [108.020401, 751.0], [111.007004, 130.0], [111.043701, 133.0], [121.028099, 154.0], [123.0438, 196.0], [125.059303, 128.0], [127.002296, 315.0], [130.729706, 93.0], [152.0103, 999.0], [167.033905, 971.0], [171.336502, 118.0], [235.059402, 108.0], [308.912994, 117.0], [311.084503, 119.0], [338.613708, 102.0], [355.028503, 154.0], [355.068207, 421.0], [355.102905, 202.0], [355.143311, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 666.5997 Da; putative annotation: N/A; putative formula: C42H82O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.656000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H6_neg1_BR1:scan:11043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333881", "EXTRACTSCAN": "12342", "SCANS": "12342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-9400001400-1fe31cc8c4fceed51ada"}, "peaks": [[58.692501, 46.0], [59.012299, 182.0], [69.047302, 211.0], [69.051498, 886.0], [70.068398, 40.0], [71.012299, 158.0], [78.648201, 38.0], [87.791702, 39.0], [88.847198, 36.0], [88.8526, 48.0], [89.022903, 476.0], [89.597603, 36.0], [90.026199, 44.0], [97.264801, 64.0], [101.022903, 257.0], [113.023003, 190.0], [119.0336, 305.0], [143.034103, 88.0], [161.044205, 95.0], [172.062897, 42.0], [179.055405, 240.0], [222.069, 39.0], [262.454193, 46.0], [342.060089, 40.0], [364.08371, 48.0], [394.367004, 73.0], [395.372498, 91.0], [524.571289, 49.0], [623.260376, 46.0], [636.594971, 61.0], [637.598999, 267.0], [786.59967, 86.0], [799.64978, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 452.1319 Da; putative annotation: N/A; putative formula: C19H12N14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:1782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333882", "EXTRACTSCAN": "12343", "SCANS": "12343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2900110000-605981fc008ecf6f0e97"}, "peaks": [[81.034599, 49.0], [83.013802, 11.0], [83.050201, 422.0], [85.029503, 38.0], [93.034599, 203.0], [101.024498, 60.0], [109.029602, 280.0], [111.045197, 999.0], [113.024498, 49.0], [121.029602, 200.0], [123.045197, 633.0], [127.0401, 49.0], [129.055801, 37.0], [135.045197, 38.0], [137.024506, 252.0], [143.035095, 16.0], [155.035095, 380.0], [161.045593, 102.0], [166.0271, 13.0], [173.045593, 80.0], [179.035004, 24.0], [181.050797, 13.0], [202.078796, 60.0], [267.087311, 11.0], [285.098114, 54.0], [299.077301, 77.0], [317.087799, 61.0], [405.118988, 156.0], [417.155396, 26.0], [423.129608, 345.0], [449.108887, 50.0], [455.119598, 21.0], [561.160828, 676.0], [579.171326, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 375.153 Da; putative annotation: N/A; putative formula: C16H25NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333883", "EXTRACTSCAN": "12344", "SCANS": "12344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9670000000-c5a23ce34f830530ed29"}, "peaks": [[55.0182, 40.0], [58.005299, 71.0], [59.010101, 31.0], [59.013199, 999.0], [71.013397, 694.0], [72.992599, 110.0], [73.028999, 48.0], [75.008301, 43.0], [85.029297, 110.0], [89.0242, 309.0], [95.014, 48.0], [99.008797, 416.0], [99.925697, 46.0], [101.021896, 340.0], [101.028099, 37.0], [103.917801, 117.0], [108.076302, 69.0], [111.011597, 56.0], [113.0159, 147.0], [119.019897, 162.0], [136.026093, 44.0], [136.063095, 36.0], [140.094299, 37.0], [148.063202, 33.0], [152.022705, 31.0], [153.030396, 143.0], [166.052094, 34.0], [167.083694, 48.0], [178.040207, 380.0], [179.043594, 37.0], [182.108994, 114.0], [190.077499, 58.0], [192.056793, 174.0], [196.052704, 34.0], [207.083099, 586.0], [208.088196, 57.0], [222.086105, 34.0], [222.107803, 687.0], [223.110397, 56.0], [225.095398, 49.0], [234.073303, 87.0], [240.120499, 75.0], [251.078201, 89.0], [266.103302, 679.0], [267.107513, 52.0], [284.11261, 47.0], [364.160492, 107.0], [428.156189, 31.0], [446.166687, 172.0], [464.177704, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 602.4037 Da; putative annotation: N/A; putative formula: C33H62O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333884", "EXTRACTSCAN": "12345", "SCANS": "12345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6930000000-2d5daa3b94a48b8556eb"}, "peaks": [[59.012798, 844.0], [60.016201, 37.0], [61.017101, 25.0], [69.033501, 41.0], [71.012802, 384.0], [72.991997, 137.0], [73.028503, 474.0], [75.007599, 52.0], [81.033699, 43.0], [83.012703, 36.0], [83.049103, 64.0], [85.028397, 275.0], [86.0, 31.0], [87.007698, 309.0], [87.044098, 189.0], [89.0233, 326.0], [97.028503, 26.0], [99.007797, 65.0], [99.043198, 37.0], [101.0233, 354.0], [103.039001, 369.0], [109.028603, 63.0], [112.984398, 42.0], [113.0233, 112.0], [115.039001, 544.0], [116.042503, 28.0], [116.927696, 33.0], [119.033997, 151.0], [127.039001, 237.0], [131.033997, 573.0], [132.037598, 38.0], [143.033997, 794.0], [144.037399, 53.0], [145.049606, 334.0], [146.053406, 29.0], [161.045197, 27.0], [163.060394, 711.0], [163.075394, 51.0], [164.063095, 55.0], [205.071198, 999.0], [205.087906, 25.0], [206.0746, 93.0], [217.195297, 208.0], [225.185501, 423.0], [226.188995, 62.0], [247.082108, 89.0], [248.085602, 31.0], [303.291901, 47.0], [535.312317, 330.0], [536.315979, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 298.2479 Da; putative annotation: N/A; putative formula: C14H30N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D2_TS_E_Hilic_Neg:scan:1103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333885", "EXTRACTSCAN": "12346", "SCANS": "12346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-0591000000-2928cb2bbcfe40e6490c"}, "peaks": [[92.4506, 38.0], [93.958702, 43.0], [94.113602, 37.0], [112.678703, 38.0], [119.8172, 40.0], [144.044693, 170.0], [159.966095, 37.0], [170.060196, 187.0], [173.400803, 132.0], [173.410294, 269.0], [180.317505, 37.0], [205.8564, 38.0], [225.234695, 37.0], [230.156097, 51.0], [240.138596, 142.0], [242.153702, 325.0], [258.14859, 999.0], [313.236786, 143.0], [320.902008, 42.0], [337.101013, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 176.0474 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F1_neg_1:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333886", "EXTRACTSCAN": "12347", "SCANS": "12347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-8911000000-2fd5b33965cf7ef7286a"}, "peaks": [[57.0336, 163.0], [59.012798, 979.0], [70.028702, 155.0], [71.012802, 615.0], [72.992104, 755.0], [73.028297, 442.0], [75.007698, 646.0], [78.917702, 252.0], [80.916, 170.0], [85.028397, 842.0], [87.007797, 902.0], [87.044403, 177.0], [89.023399, 518.0], [94.416199, 154.0], [97.028503, 159.0], [99.007896, 171.0], [101.023499, 414.0], [103.0028, 296.0], [110.974701, 974.0], [111.044701, 155.0], [113.023399, 999.0], [117.018997, 159.0], [121.064697, 270.0], [125.023804, 206.0], [127.039597, 182.0], [129.017395, 196.0], [135.044693, 236.0], [139.038895, 162.0], [147.080994, 184.0], [149.059998, 219.0], [149.096405, 222.0], [151.0392, 163.0], [159.025208, 153.0], [161.046097, 212.0], [168.987, 158.0], [175.024506, 345.0], [175.076202, 199.0], [175.113007, 200.0], [179.054901, 337.0], [193.070801, 375.0], [193.089203, 172.0], [219.065094, 162.0], [219.102402, 180.0], [220.093597, 503.0], [220.119095, 375.0], [263.092407, 194.0], [281.297607, 151.0], [303.141388, 204.0], [325.092804, 279.0], [369.117188, 776.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 476.346 Da; putative annotation: N/A; putative formula: C24H48N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098343_n:scan:2271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333887", "EXTRACTSCAN": "12348", "SCANS": "12348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-4920000000-db4b717891b4f89f7e99"}, "peaks": [[59.012402, 621.0], [61.536098, 93.0], [71.012199, 492.0], [72.780502, 98.0], [72.819099, 97.0], [72.991302, 160.0], [89.023003, 903.0], [94.026604, 107.0], [101.022903, 341.0], [113.023102, 353.0], [119.033501, 398.0], [123.441902, 112.0], [125.095497, 704.0], [138.080597, 126.0], [155.107498, 135.0], [167.424103, 110.0], [171.101501, 816.0], [173.805801, 115.0], [174.955597, 152.0], [179.054993, 794.0], [187.096695, 490.0], [209.118301, 999.0], [211.134094, 142.0], [212.8853, 124.0], [321.210602, 219.0], [326.564911, 124.0], [451.169586, 135.0], [654.445129, 161.0], [655.425781, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 536.1762 Da; putative annotation: N/A; putative formula: C24H32N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098448_n:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333888", "EXTRACTSCAN": "12349", "SCANS": "12349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070j-8900000000-d431ff08f28732b781bf"}, "peaks": [[53.6325, 42.0], [59.0098, 43.0], [59.012501, 748.0], [71.012398, 656.0], [85.028, 117.0], [89.017799, 74.0], [89.023003, 999.0], [92.717796, 48.0], [95.0121, 46.0], [97.028397, 89.0], [99.007401, 513.0], [101.023003, 470.0], [101.442398, 42.0], [108.900497, 46.0], [109.028198, 59.0], [113.023102, 574.0], [119.0336, 305.0], [125.023102, 825.0], [131.033707, 133.0], [137.023193, 80.0], [143.033997, 238.0], [149.044296, 206.0], [161.044601, 119.0], [168.041595, 66.0], [169.629593, 49.0], [179.055405, 191.0], [184.072098, 48.0], [191.055405, 247.0], [233.066193, 72.0], [267.469208, 58.0], [275.078186, 68.0], [289.074005, 66.0], [293.087189, 62.0], [300.664398, 59.0], [455.140594, 185.0], [639.212219, 191.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 400.1367 Da; putative annotation: N/A; putative formula: C16H20N10O-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333889", "EXTRACTSCAN": "12350", "SCANS": "12350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-cb3fc4ba7c69730d76bf"}, "peaks": [[58.004601, 16.0], [59.012501, 87.0], [68.996803, 53.0], [69.033302, 81.0], [71.012497, 187.0], [72.991798, 34.0], [85.028, 33.0], [87.007401, 24.0], [89.023201, 286.0], [95.012497, 13.0], [95.049103, 88.0], [99.007599, 15.0], [101.023201, 204.0], [111.007401, 34.0], [113.023003, 83.0], [119.033897, 108.0], [121.028397, 101.0], [123.043999, 240.0], [127.039001, 38.0], [131.033997, 14.0], [135.044006, 33.0], [137.023407, 25.0], [139.002396, 24.0], [139.039001, 38.0], [143.033997, 35.0], [147.044006, 22.0], [149.023499, 180.0], [149.042603, 13.0], [150.031296, 96.0], [151.039093, 999.0], [153.054901, 21.0], [161.044998, 41.0], [163.0392, 20.0], [165.054901, 14.0], [179.0345, 41.0], [179.055298, 131.0], [191.0345, 23.0], [197.0811, 13.0], [223.061005, 228.0], [273.075897, 13.0], [305.068207, 22.0], [305.104004, 40.0], [337.093903, 34.0], [357.098999, 16.0], [375.108887, 19.0], [403.124786, 129.0], [407.135498, 19.0], [523.353882, 17.0], [537.161987, 124.0], [569.182983, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenyllactic acid - 40.0 eV (delta mass: 182.058 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:1250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333890", "EXTRACTSCAN": "12351", "SCANS": "12351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-b2c3da388e6159c9a2f2"}, "peaks": [[93.035202, 14.0], [106.0429, 12.0], [107.050697, 43.0], [117.034897, 19.0], [119.050903, 318.0], [134.037506, 156.0], [134.616898, 11.0], [135.044998, 510.0], [162.520203, 12.0], [163.039703, 779.0], [180.473007, 25.0], [181.049896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 46.0029 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2al_neg:scan:9810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333891", "EXTRACTSCAN": "12352", "SCANS": "12352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9603000000-f5183d96d7c139fd49c0"}, "peaks": [[50.496101, 122.0], [55.9105, 122.0], [60.5313, 117.0], [65.057297, 122.0], [69.943497, 125.0], [71.012703, 242.0], [89.023201, 427.0], [92.2146, 207.0], [92.220901, 999.0], [101.023499, 174.0], [113.023399, 513.0], [119.034103, 339.0], [161.044006, 219.0], [179.054901, 458.0], [322.683289, 179.0], [333.099487, 168.0], [341.105804, 702.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 1002.2864 Da; putative annotation: N/A; putative formula: C44H50N4O23)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1195.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333892", "EXTRACTSCAN": "12353", "SCANS": "12353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-1e7191b6faa81f07903b"}, "peaks": [[133.028305, 48.0], [134.036194, 16.0], [135.0439, 162.0], [137.0233, 23.0], [161.023193, 83.0], [177.018097, 13.0], [178.026505, 15.0], [179.033997, 302.0], [193.049698, 999.0], [194.052994, 31.0], [339.050598, 27.0], [373.09259, 88.0], [533.108398, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 392.1475 Da; putative annotation: N/A; putative formula: C15H21N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333893", "EXTRACTSCAN": "12354", "SCANS": "12354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-9bff69f174f5ac6c7aee"}, "peaks": [[51.512001, 18.0], [59.012402, 36.0], [93.0336, 33.0], [95.012604, 199.0], [103.884102, 26.0], [121.027802, 54.0], [122.035599, 72.0], [123.007301, 533.0], [126.394203, 21.0], [136.014893, 20.0], [136.276505, 26.0], [137.022598, 36.0], [138.030701, 64.0], [147.0439, 27.0], [149.023102, 95.0], [149.275894, 21.0], [150.030396, 199.0], [151.037903, 34.0], [152.010498, 49.0], [153.054199, 45.0], [165.054306, 95.0], [166.997406, 249.0], [167.033798, 35.0], [171.501999, 23.0], [182.020798, 533.0], [195.065506, 41.0], [197.025696, 34.0], [197.044403, 999.0], [197.063095, 28.0], [329.103699, 24.0], [362.083099, 23.0], [470.264587, 27.0], [496.011688, 25.0], [536.51178, 26.0], [589.189575, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 43.975 Da; putative annotation: N/A; putative formula: CS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_108:scan:1034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333894", "EXTRACTSCAN": "12355", "SCANS": "12355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0059000000-1fb5355fd0e361874c94"}, "peaks": [[152.070404, 12.0], [160.911606, 33.0], [163.114807, 31.0], [165.184296, 22.0], [174.879395, 10.0], [177.201706, 17.0], [179.150497, 33.0], [181.108704, 12.0], [189.028595, 18.0], [195.077103, 14.0], [205.012405, 63.0], [209.144897, 11.0], [213.099594, 20.0], [217.133606, 17.0], [219.156906, 13.0], [221.047501, 19.0], [223.027206, 55.0], [225.146606, 18.0], [231.128403, 16.0], [238.048492, 11.0], [239.160599, 18.0], [249.054398, 187.0], [251.265198, 18.0], [252.905304, 15.0], [257.062592, 15.0], [265.067505, 45.0], [267.128204, 255.0], [268.0354, 17.0], [278.979889, 26.0], [280.956604, 21.0], [283.276611, 18.0], [292.11499, 16.0], [292.627014, 24.0], [293.179413, 316.0], [295.290405, 16.0], [309.149597, 67.0], [310.134613, 78.0], [311.125, 999.0], [312.055603, 33.0], [319.083191, 47.0], [323.220886, 27.0], [325.014587, 12.0], [336.159393, 15.0], [337.088287, 766.0], [338.041809, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 190.0474 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:3033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333895", "EXTRACTSCAN": "12356", "SCANS": "12356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-1904000000-de438c08c31abc03a7c6"}, "peaks": [[65.280296, 22.0], [68.550697, 19.0], [68.997597, 32.0], [71.013298, 31.0], [72.9925, 25.0], [74.672302, 21.0], [83.013496, 162.0], [88.188797, 23.0], [93.034698, 49.0], [95.013702, 57.0], [109.029404, 163.0], [124.016296, 35.0], [125.024597, 208.0], [135.008804, 34.0], [137.024399, 164.0], [149.024704, 41.0], [151.003601, 157.0], [152.011398, 75.0], [153.019302, 867.0], [163.003494, 161.0], [165.018707, 26.0], [181.014099, 309.0], [224.324402, 26.0], [343.067108, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 11.7958 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.841000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_ElAB12n2_18:scan:6949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333896", "EXTRACTSCAN": "12357", "SCANS": "12357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9400000000-688c40cdd5a84e30d4cd"}, "peaks": [[57.033501, 14.0], [59.012798, 254.0], [61.987301, 25.0], [71.012703, 221.0], [71.017197, 10.0], [72.991898, 27.0], [73.017097, 19.0], [73.028397, 999.0], [73.032303, 14.0], [73.035103, 14.0], [73.041801, 12.0], [74.031799, 13.0], [75.007599, 12.0], [81.0336, 48.0], [83.012604, 68.0], [85.028397, 321.0], [87.007301, 34.0], [88.039497, 19.0], [89.023201, 129.0], [97.028198, 29.0], [99.0439, 17.0], [101.023102, 49.0], [103.038803, 18.0], [108.412903, 10.0], [113.0233, 104.0], [130.050293, 11.0], [131.033905, 222.0], [131.983902, 11.0], [132.979507, 22.0], [133.049393, 19.0], [160.841095, 426.0], [160.891098, 17.0], [161.005798, 13.0], [161.044693, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 547.494 Da; putative annotation: N/A; putative formula: C31H61N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "726.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K7_neg2_BR2:scan:5574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333897", "EXTRACTSCAN": "12358", "SCANS": "12358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-9600050600-f1c642c4190f081f78fa"}, "peaks": [[54.287701, 17.0], [57.751301, 17.0], [59.009701, 23.0], [59.012299, 246.0], [60.719299, 18.0], [60.722099, 34.0], [62.723499, 20.0], [67.575996, 19.0], [69.229897, 379.0], [71.012299, 157.0], [80.730301, 56.0], [89.022903, 404.0], [97.266602, 37.0], [98.060997, 16.0], [101.022903, 277.0], [110.509201, 18.0], [113.022797, 139.0], [115.141098, 22.0], [119.0336, 290.0], [123.302299, 21.0], [131.033707, 35.0], [143.0336, 57.0], [149.044296, 26.0], [161.044296, 41.0], [166.869598, 19.0], [179.054901, 140.0], [214.906006, 20.0], [271.227386, 55.0], [296.259399, 42.0], [344.34079, 18.0], [395.408508, 21.0], [463.745789, 22.0], [465.055786, 20.0], [471.49939, 22.0], [526.132812, 22.0], [546.488586, 597.0], [564.500122, 229.0], [726.552795, 999.0], [726.683716, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309359 Coumaroyl Hexoside (isomer of 690, 691) (delta mass: 34.0054 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RZM_BESC-388-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run610:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333898", "EXTRACTSCAN": "12359", "SCANS": "12359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0912000000-680e9ee4020661aaa478"}, "peaks": [[71.013802, 17.0], [89.024399, 14.0], [117.034698, 174.0], [119.050301, 80.0], [133.066101, 13.0], [145.029495, 999.0], [145.036499, 14.0], [145.039902, 20.0], [151.0401, 28.0], [153.045502, 12.0], [159.045197, 11.0], [161.061005, 16.0], [163.0401, 126.0], [173.499893, 12.0], [187.040207, 36.0], [202.078796, 160.0], [202.095993, 36.0], [202.100601, 22.0], [205.050903, 14.0], [235.061005, 12.0], [265.071991, 24.0], [325.092987, 376.0], [329.124695, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 194.0788 Da; putative annotation: Perseitol; putative formula: C7H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D7_666:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333899", "EXTRACTSCAN": "12360", "SCANS": "12360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-6900000000-50dc28970b899b50a611"}, "peaks": [[59.012901, 581.0], [59.015202, 10.0], [71.013, 133.0], [72.991997, 10.0], [73.028702, 25.0], [85.0289, 19.0], [89.023804, 121.0], [101.0242, 69.0], [119.034798, 12.0], [131.034698, 10.0], [133.050201, 16.0], [151.061005, 999.0], [173.042603, 19.0], [193.049698, 19.0], [193.071396, 70.0], [325.111298, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 316.132 Da; putative annotation: N/A; putative formula: C19H24S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097034_n:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333900", "EXTRACTSCAN": "12361", "SCANS": "12361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-4911100000-a0b7c0aa80feea9b0f6b"}, "peaks": [[51.759399, 37.0], [59.012299, 369.0], [63.57, 33.0], [71.012299, 381.0], [73.027901, 127.0], [75.007202, 37.0], [85.028099, 79.0], [86.6474, 34.0], [89.023003, 671.0], [99.0075, 125.0], [101.023102, 305.0], [103.223999, 47.0], [113.022903, 141.0], [119.033997, 94.0], [123.044403, 182.0], [131.033997, 133.0], [137.023102, 56.0], [138.030701, 43.0], [149.044296, 297.0], [151.002502, 61.0], [152.0103, 121.0], [153.054596, 999.0], [161.0448, 48.0], [165.055099, 86.0], [166.026596, 44.0], [167.033798, 556.0], [180.042801, 43.0], [189.112595, 43.0], [191.055298, 75.0], [191.070999, 49.0], [195.065796, 112.0], [209.078003, 58.0], [224.490204, 43.0], [235.061295, 378.0], [257.042694, 242.0], [311.077515, 586.0], [397.114014, 72.0], [419.165894, 63.0], [465.14151, 299.0], [465.22171, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:1428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333901", "EXTRACTSCAN": "12362", "SCANS": "12362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7960000000-58b2aea0ac1f888169eb"}, "peaks": [[55.7061, 13.0], [58.029701, 126.0], [58.264301, 15.0], [59.0107, 35.0], [59.013599, 570.0], [63.005901, 14.0], [71.013496, 55.0], [72.993103, 19.0], [73.0289, 15.0], [81.0345, 26.0], [89.0243, 231.0], [96.045799, 30.0], [98.061096, 264.0], [101.024597, 82.0], [101.0298, 16.0], [110.0541, 25.0], [110.060997, 259.0], [112.040298, 38.0], [119.034798, 29.0], [121.667397, 17.0], [122.060997, 30.0], [128.035294, 21.0], [128.071899, 105.0], [132.987701, 16.0], [138.055893, 33.0], [140.071701, 337.0], [142.050995, 164.0], [152.071793, 442.0], [158.082199, 28.0], [174.755493, 15.0], [176.091705, 19.0], [184.400696, 15.0], [202.072296, 131.0], [218.7798, 16.0], [220.082901, 97.0], [225.299896, 17.0], [262.093109, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:1368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333902", "EXTRACTSCAN": "12363", "SCANS": "12363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0930000000-5e51db9ab3b59aadf9fc"}, "peaks": [[112.985703, 108.0], [121.029602, 245.0], [123.009102, 13.0], [138.032196, 46.0], [147.902695, 14.0], [147.909897, 18.0], [147.917404, 24.0], [147.925507, 18.0], [147.9328, 14.0], [147.947006, 11.0], [153.055695, 200.0], [166.998596, 24.0], [173.501297, 14.0], [180.973404, 17.0], [182.022095, 61.0], [197.045502, 999.0], [197.056198, 17.0], [197.0616, 15.0], [202.078796, 260.0], [202.095901, 70.0], [202.100601, 34.0], [221.043503, 11.0], [265.03299, 271.0], [265.050201, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 516.2735 Da; putative annotation: N/A; putative formula: C30H36N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333903", "EXTRACTSCAN": "12364", "SCANS": "12364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rj-3619004000-b0301c7e61c3bd056302"}, "peaks": [[69.1828, 104.0], [71.012497, 244.0], [73.028099, 84.0], [73.508797, 51.0], [85.028099, 217.0], [96.089996, 50.0], [101.023201, 118.0], [113.0233, 159.0], [126.416496, 51.0], [138.067703, 240.0], [159.029404, 84.0], [161.0448, 999.0], [195.384598, 52.0], [209.350204, 53.0], [227.107803, 143.0], [242.236694, 52.0], [261.168701, 53.0], [297.150604, 70.0], [307.171112, 113.0], [327.354797, 54.0], [337.180908, 906.0], [377.212585, 262.0], [395.223206, 891.0], [432.736511, 53.0], [499.234497, 88.0], [557.280518, 86.0], [631.312927, 473.0], [677.31781, 709.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 190.0843 Da; putative annotation: N/A; putative formula: C8H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333904", "EXTRACTSCAN": "12365", "SCANS": "12365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9721000000-fab7824c794679d21520"}, "peaks": [[53.778702, 19.0], [55.017899, 37.0], [55.818802, 22.0], [57.033501, 34.0], [58.005001, 22.0], [59.0093, 37.0], [59.012798, 912.0], [62.200298, 19.0], [71.012802, 665.0], [72.992203, 33.0], [73.028503, 219.0], [73.9505, 19.0], [83.012901, 97.0], [85.028503, 237.0], [87.007698, 36.0], [89.023399, 758.0], [95.012901, 39.0], [97.028603, 26.0], [99.007797, 94.0], [101.023399, 999.0], [113.023399, 508.0], [114.054901, 46.0], [119.033997, 377.0], [125.023697, 30.0], [128.0345, 64.0], [131.033997, 107.0], [143.034195, 110.0], [159.029694, 32.0], [161.044693, 187.0], [163.061203, 24.0], [179.055695, 81.0], [185.044693, 24.0], [191.055801, 57.0], [207.086899, 766.0], [221.278107, 46.0], [237.097397, 63.0], [239.370605, 20.0], [304.443207, 24.0], [369.082611, 98.0], [369.139496, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 416.115 Da; putative annotation: N/A; putative formula: C19H28O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333905", "EXTRACTSCAN": "12366", "SCANS": "12366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-5950000000-669d2d4d682b85cd352c"}, "peaks": [[53.598, 17.0], [59.0131, 66.0], [63.904999, 19.0], [71.013298, 107.0], [71.8255, 19.0], [72.443298, 17.0], [73.028999, 80.0], [74.048302, 18.0], [75.008301, 42.0], [78.9021, 18.0], [81.080704, 20.0], [85.029099, 145.0], [87.0084, 79.0], [87.568298, 19.0], [87.5709, 25.0], [89.024002, 70.0], [91.228699, 22.0], [93.034302, 144.0], [95.013603, 47.0], [99.008499, 45.0], [99.045403, 23.0], [101.0243, 57.0], [103.003502, 35.0], [106.748398, 20.0], [107.801598, 19.0], [111.008698, 32.0], [111.045197, 92.0], [113.024399, 301.0], [115.003502, 33.0], [122.838097, 20.0], [133.014099, 133.0], [137.024506, 57.0], [143.035095, 32.0], [155.035095, 50.0], [155.303101, 28.0], [157.014206, 22.0], [173.045395, 595.0], [173.076004, 21.0], [174.048599, 47.0], [175.024704, 110.0], [176.027893, 21.0], [191.056107, 110.0], [198.867203, 20.0], [267.071991, 999.0], [268.074707, 114.0], [269.076294, 24.0], [282.593109, 22.0], [415.144104, 38.0], [425.071899, 21.0], [468.631714, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 397.9727 Da; putative annotation: N/A; putative formula: C10H10N2O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:9521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333906", "EXTRACTSCAN": "12367", "SCANS": "12367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9321000000-183a0f4a8373d2170692"}, "peaks": [[51.0956, 156.0], [52.700699, 163.0], [54.268501, 168.0], [56.3022, 154.0], [57.033901, 240.0], [59.013199, 600.0], [67.632797, 207.0], [71.013397, 862.0], [74.128502, 170.0], [85.985802, 161.0], [87.557098, 185.0], [89.0243, 862.0], [89.733597, 158.0], [91.378098, 152.0], [91.912804, 268.0], [96.9599, 216.0], [98.955597, 566.0], [99.838097, 176.0], [101.024399, 258.0], [123.823799, 194.0], [125.024597, 527.0], [131.034897, 209.0], [149.046005, 251.0], [169.014603, 208.0], [177.054703, 182.0], [185.986404, 199.0], [207.138702, 999.0], [244.065796, 250.0], [319.340302, 190.0], [356.971191, 298.0], [357.973694, 253.0], [365.10321, 291.0], [448.052704, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 207.0746 Da; putative annotation: N/A; putative formula: C7H13NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333907", "EXTRACTSCAN": "12368", "SCANS": "12368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8932000000-1dcc55034c8eae20a584"}, "peaks": [[52.602798, 71.0], [59.012901, 448.0], [59.698898, 80.0], [60.914799, 65.0], [61.803799, 79.0], [62.173401, 65.0], [65.077003, 75.0], [69.584396, 63.0], [71.012703, 364.0], [73.028397, 82.0], [78.958099, 171.0], [89.023399, 999.0], [101.023598, 334.0], [106.219398, 64.0], [106.358002, 67.0], [111.007896, 174.0], [113.023399, 217.0], [119.034203, 173.0], [125.3657, 85.0], [128.034393, 229.0], [131.033997, 249.0], [142.049301, 81.0], [145.097, 86.0], [149.044693, 348.0], [161.044006, 89.0], [178.043198, 86.0], [179.055801, 128.0], [191.055893, 237.0], [194.029404, 151.0], [226.057098, 175.0], [227.058807, 90.0], [240.037292, 109.0], [241.016693, 166.0], [241.038605, 253.0], [256.605499, 85.0], [261.895905, 116.0], [266.065887, 104.0], [266.151398, 98.0], [305.464508, 84.0], [312.05191, 216.0], [356.039215, 191.0], [356.092407, 252.0], [356.183289, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 248.07 Da; putative annotation: N/A; putative formula: C14H8N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333908", "EXTRACTSCAN": "12369", "SCANS": "12369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n3-9750000000-433e190361c0e4be2c2f"}, "peaks": [[59.012798, 627.0], [59.353901, 68.0], [61.9874, 76.0], [71.012802, 331.0], [85.028503, 89.0], [88.7556, 66.0], [89.023399, 888.0], [96.511803, 75.0], [101.023102, 90.0], [113.0233, 270.0], [116.214401, 67.0], [128.034103, 81.0], [131.033707, 119.0], [145.804001, 69.0], [149.044296, 187.0], [163.836594, 68.0], [175.039398, 115.0], [179.169006, 78.0], [181.845596, 77.0], [193.049393, 549.0], [221.4431, 97.0], [235.061096, 204.0], [265.071686, 999.0], [325.092712, 235.0], [430.103088, 73.0], [470.63739, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 194.0985 Da; putative annotation: N/A; putative formula: C9H14N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:6050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333909", "EXTRACTSCAN": "12370", "SCANS": "12370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1903000000-6dea2a20cc39ae38a05d"}, "peaks": [[59.012901, 36.0], [61.987202, 18.0], [71.012802, 18.0], [74.023903, 38.0], [88.039398, 52.0], [89.023598, 28.0], [95.956299, 10.0], [101.023804, 18.0], [115.002701, 25.0], [115.086998, 34.0], [128.034103, 16.0], [130.086502, 35.0], [134.036301, 183.0], [137.024002, 11.0], [147.044296, 19.0], [148.052399, 29.0], [149.059906, 106.0], [176.213394, 12.0], [178.026993, 33.0], [193.050095, 999.0], [195.738602, 10.0], [271.188293, 13.0], [283.097504, 21.0], [284.105194, 50.0], [299.128906, 23.0], [315.175812, 25.0], [325.105988, 11.0], [343.119904, 210.0], [343.160004, 11.0], [343.199402, 77.0], [357.215698, 44.0], [387.109314, 112.0], [387.165588, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 304.023 Da; putative annotation: N/A; putative formula: C15H12O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:10070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333910", "EXTRACTSCAN": "12371", "SCANS": "12371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-8947100000-426410191e8ca3dedf6a"}, "peaks": [[52.449402, 111.0], [55.325298, 117.0], [56.625301, 106.0], [57.104599, 99.0], [58.7262, 90.0], [62.029099, 102.0], [69.999298, 110.0], [70.250801, 108.0], [70.3489, 97.0], [72.398598, 105.0], [74.036797, 98.0], [75.327499, 102.0], [81.209297, 100.0], [83.093498, 92.0], [91.398903, 129.0], [91.913597, 334.0], [93.261703, 95.0], [95.066704, 109.0], [101.836403, 115.0], [102.738602, 104.0], [123.051102, 114.0], [125.024597, 136.0], [125.340599, 108.0], [128.323196, 107.0], [135.841095, 136.0], [150.0327, 123.0], [153.957199, 115.0], [165.055695, 344.0], [169.014206, 414.0], [185.588394, 110.0], [195.066498, 205.0], [205.0867, 695.0], [211.024902, 131.0], [219.475098, 133.0], [241.034897, 131.0], [300.998993, 146.0], [310.257812, 125.0], [316.289398, 116.0], [327.123688, 999.0], [328.127106, 248.0], [334.961395, 129.0], [441.535187, 173.0], [477.174988, 209.0], [555.19989, 136.0], [621.962585, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of olivil 4-O-glucopyranoside (delta mass: 1077.3991 Da; putative annotation: N/A; putative formula: C55H55N11O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1614.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_GA9_01_8310:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333911", "EXTRACTSCAN": "12372", "SCANS": "12372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0904010000-4af455307733c71df588"}, "peaks": [[122.037399, 30.0], [146.036606, 53.0], [161.059601, 62.0], [164.046997, 67.0], [165.054092, 29.0], [179.069901, 999.0], [180.0401, 60.0], [180.074097, 56.0], [190.063202, 19.0], [191.070908, 276.0], [192.0746, 20.0], [195.065201, 531.0], [196.069, 59.0], [207.065002, 18.0], [297.111511, 17.0], [327.121185, 97.0], [328.128113, 13.0], [345.131805, 114.0], [346.131592, 16.0], [357.134796, 11.0], [360.122314, 18.0], [375.144897, 777.0], [376.148895, 90.0], [377.151215, 12.0], [537.199829, 289.0], [538.203186, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Oxododecanedioic acid (delta mass: 130.0628 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333912", "EXTRACTSCAN": "12373", "SCANS": "12373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1490000000-0eaa335abd1ca7866c08"}, "peaks": [[71.0121, 20.0], [73.027901, 18.0], [79.955803, 15.0], [82.952499, 109.0], [83.048599, 14.0], [84.949699, 53.0], [85.064301, 32.0], [88.986504, 16.0], [97.027802, 38.0], [97.064102, 23.0], [99.007202, 173.0], [101.023102, 34.0], [101.059601, 17.0], [105.017899, 50.0], [109.0644, 17.0], [111.043701, 18.0], [113.022903, 17.0], [123.079903, 14.0], [125.095802, 118.0], [128.033905, 40.0], [129.054398, 90.0], [130.085999, 22.0], [139.074905, 19.0], [146.044006, 32.0], [155.106796, 18.0], [162.054794, 15.0], [163.111603, 92.0], [171.101303, 49.0], [173.080902, 28.0], [181.122406, 206.0], [185.118393, 17.0], [187.096497, 112.0], [197.117493, 29.0], [199.095795, 17.0], [199.133102, 211.0], [201.112, 50.0], [207.101898, 415.0], [209.116699, 15.0], [225.112595, 734.0], [229.144394, 23.0], [230.147202, 46.0], [237.149399, 20.0], [243.123398, 999.0], [248.994904, 16.0], [255.159698, 65.0], [293.176086, 15.0], [327.217804, 28.0], [355.176605, 14.0], [373.184601, 85.0], [373.223785, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 132.1485 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085563:MWE_partly_hydrolyzed_sugars_125Dom_HCl_1_100_30:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333913", "EXTRACTSCAN": "12374", "SCANS": "12374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4915000000-e6fce2e806ebbb5263b8"}, "peaks": [[59.012501, 135.0], [67.195, 26.0], [71.012398, 83.0], [72.991798, 114.0], [73.028099, 43.0], [75.007301, 28.0], [85.028099, 168.0], [89.023102, 84.0], [95.012703, 70.0], [99.0075, 38.0], [101.023102, 57.0], [103.002296, 99.0], [113.023201, 787.0], [129.018097, 37.0], [131.033997, 60.0], [157.013397, 28.0], [163.024307, 13.0], [175.0242, 180.0], [183.011505, 24.0], [193.034805, 279.0], [235.046005, 48.0], [247.045502, 76.0], [265.056213, 144.0], [325.076508, 26.0], [325.183594, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 296.1108 Da; putative annotation: N/A; putative formula: C11H20O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085563:MWE_partly_hydrolyzed_sugars_125Dom_HCl_1_100_30:scan:3148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333914", "EXTRACTSCAN": "12375", "SCANS": "12375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4912300000-1172e638a8c36075e989"}, "peaks": [[53.551899, 35.0], [59.012199, 128.0], [63.077999, 29.0], [67.378998, 77.0], [69.684502, 27.0], [69.688499, 28.0], [71.0121, 138.0], [72.991302, 43.0], [73.027603, 117.0], [75.007103, 34.0], [84.392998, 28.0], [85.027901, 194.0], [86.102699, 32.0], [89.022903, 37.0], [95.012604, 37.0], [96.796303, 34.0], [99.006897, 34.0], [101.023003, 203.0], [103.001999, 54.0], [108.599197, 26.0], [109.186501, 28.0], [113.023102, 999.0], [131.0336, 41.0], [145.049896, 41.0], [157.012802, 29.0], [175.023605, 235.0], [193.034607, 464.0], [217.072495, 39.0], [224.873398, 29.0], [229.036301, 33.0], [247.045593, 46.0], [265.056396, 196.0], [297.153992, 34.0], [325.076202, 295.0], [349.08139, 30.0], [367.085785, 60.0], [393.105896, 264.0], [411.114105, 713.0], [471.135406, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 222.0899 Da; putative annotation: N/A; putative formula: C13H18O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep2:scan:5279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333915", "EXTRACTSCAN": "12376", "SCANS": "12376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9681500000-9617cfa1be02d7d9f924"}, "peaks": [[57.034302, 24.0], [59.013802, 39.0], [69.034698, 162.0], [71.050301, 287.0], [72.993202, 25.0], [73.029602, 54.0], [75.008797, 13.0], [78.9189, 22.0], [78.959099, 34.0], [79.957497, 56.0], [80.917, 41.0], [80.965302, 116.0], [85.029602, 13.0], [87.008904, 37.0], [96.960297, 44.0], [96.969704, 18.0], [97.029503, 21.0], [99.008904, 15.0], [99.045097, 24.0], [101.024597, 20.0], [107.050499, 24.0], [109.029701, 13.0], [109.066002, 16.0], [111.045197, 14.0], [113.024498, 20.0], [115.040199, 13.0], [116.928802, 50.0], [121.029701, 145.0], [121.066101, 14.0], [126.905296, 67.0], [134.037598, 84.0], [137.060898, 15.0], [139.040497, 15.0], [147.009003, 36.0], [149.097397, 92.0], [177.092499, 145.0], [217.766098, 25.0], [221.082306, 999.0], [332.959595, 31.0], [355.192291, 18.0], [361.129303, 15.0], [399.147491, 20.0], [399.181885, 47.0], [399.217896, 30.0], [443.102905, 113.0], [443.138702, 189.0], [443.172089, 125.0], [443.207886, 106.0], [443.2435, 34.0], [443.280212, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 680.3991 Da; putative annotation: N/A; putative formula: C47H48N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:12230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333916", "EXTRACTSCAN": "12377", "SCANS": "12377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m53-9510000000-6a1c85cb857e97b3a390"}, "peaks": [[52.148899, 173.0], [52.236401, 217.0], [54.269001, 163.0], [54.922901, 150.0], [55.528099, 175.0], [58.5247, 189.0], [59.013302, 863.0], [71.013397, 756.0], [71.032204, 175.0], [71.034203, 208.0], [83.615501, 187.0], [85.029198, 493.0], [86.536499, 199.0], [89.0242, 601.0], [91.912399, 338.0], [91.915001, 263.0], [97.558998, 199.0], [101.024399, 999.0], [107.101601, 213.0], [112.986099, 360.0], [113.024597, 478.0], [114.028, 211.0], [125.025002, 223.0], [145.196304, 196.0], [146.373703, 189.0], [151.057007, 201.0], [175.653503, 208.0], [195.563004, 214.0], [242.964005, 200.0], [275.622314, 229.0], [296.109497, 228.0], [302.297211, 212.0], [316.619293, 250.0], [591.556702, 239.0], [678.144409, 222.0], [697.973572, 240.0], [768.806702, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 476.1677 Da; putative annotation: N/A; putative formula: C37H20N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:10776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333917", "EXTRACTSCAN": "12378", "SCANS": "12378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-9864000200-eb2429a82626738c7f86"}, "peaks": [[52.933601, 160.0], [55.0709, 161.0], [60.364201, 211.0], [62.557899, 171.0], [69.119797, 209.0], [82.989601, 221.0], [83.062798, 231.0], [88.168701, 192.0], [89.024002, 247.0], [91.912697, 451.0], [91.915199, 252.0], [121.029404, 468.0], [125.0242, 270.0], [145.408905, 203.0], [148.466095, 231.0], [161.059998, 258.0], [169.014099, 311.0], [170.766205, 204.0], [189.533096, 217.0], [198.844803, 212.0], [205.086899, 992.0], [244.542007, 265.0], [246.836594, 194.0], [262.780701, 243.0], [295.164398, 230.0], [327.123413, 999.0], [355.295288, 228.0], [697.87262, 252.0], [732.072876, 245.0], [784.92572, 266.0], [789.926819, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sotalol (delta mass: 60.0286 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_100_2-neg:scan:2016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333918", "EXTRACTSCAN": "12379", "SCANS": "12379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0192000000-2f65189184fb0a54bffa"}, "peaks": [[135.004105, 131.0], [136.017899, 105.0], [137.0336, 51.0], [141.968307, 31.0], [151.028107, 19.0], [192.994095, 13.0], [197.338196, 13.0], [198.029907, 17.0], [203.104996, 18.0], [211.026001, 47.0], [217.098297, 32.0], [219.822601, 18.0], [229.173599, 29.0], [230.170898, 13.0], [233.021194, 14.0], [237.056107, 40.0], [239.165894, 36.0], [247.090103, 26.0], [249.161697, 450.0], [250.453598, 23.0], [255.098099, 56.0], [256.841614, 30.0], [262.885803, 53.0], [270.073792, 58.0], [271.109711, 999.0], [272.088989, 30.0], [276.953888, 85.0], [284.267303, 19.0], [284.884796, 17.0], [287.233093, 56.0], [287.847992, 99.0], [292.161804, 27.0], [297.460907, 24.0], [305.869598, 18.0], [308.894989, 115.0], [311.117188, 78.0], [312.366608, 37.0], [313.11319, 111.0], [313.778503, 22.0], [322.220306, 29.0], [322.945007, 14.0], [330.524994, 133.0], [331.355194, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 300.2092 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ132_neg_1:scan:3971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333919", "EXTRACTSCAN": "12380", "SCANS": "12380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-9720100000-1d5504fc1baa06070d8c"}, "peaks": [[59.012901, 621.0], [61.451, 169.0], [71.001602, 168.0], [71.012901, 362.0], [72.992104, 624.0], [73.028297, 199.0], [75.007698, 222.0], [79.956001, 221.0], [80.963997, 212.0], [85.028603, 327.0], [87.008003, 324.0], [89.023697, 248.0], [95.498802, 172.0], [96.959099, 577.0], [101.023399, 231.0], [112.985001, 206.0], [113.023499, 631.0], [113.805801, 220.0], [116.927299, 183.0], [126.904198, 999.0], [151.066498, 211.0], [162.839706, 173.0], [182.177307, 165.0], [193.035004, 446.0], [204.838104, 188.0], [216.281998, 191.0], [225.224106, 243.0], [225.2453, 317.0], [256.96701, 184.0], [493.247406, 895.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 44.9491 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:CQ2-ESIneg_01_30832:scan:946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333920", "EXTRACTSCAN": "12381", "SCANS": "12381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9402000000-d3ea185ef6633d274109"}, "peaks": [[71.013, 393.0], [74.990097, 966.0], [75.050301, 84.0], [75.5149, 84.0], [89.023903, 777.0], [89.038002, 104.0], [89.082199, 96.0], [89.312401, 84.0], [95.952202, 393.0], [96.918701, 84.0], [96.960098, 999.0], [97.178497, 167.0], [101.0233, 125.0], [113.025497, 251.0], [119.034897, 376.0], [120.036499, 196.0], [145.176804, 130.0], [161.042694, 142.0], [179.055801, 514.0], [179.781204, 146.0], [185.512207, 117.0], [341.109711, 652.0], [341.364594, 171.0], [341.571594, 125.0], [343.198395, 88.0], [386.321503, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 102.0342 Da; putative annotation: N/A; putative formula: C3H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2576:scan:2538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333921", "EXTRACTSCAN": "12382", "SCANS": "12382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3309100000-2a6fea2015de16ef0f7d"}, "peaks": [[59.0135, 165.0], [71.011299, 54.0], [89.025803, 263.0], [119.033997, 117.0], [125.020401, 96.0], [161.046906, 82.0], [179.054306, 244.0], [299.140808, 148.0], [323.095886, 116.0], [341.108612, 999.0], [383.121307, 314.0], [443.261108, 135.0], [443.276215, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Garbanzol (delta mass: 272.0641 Da; putative annotation: N/A; putative formula: C10H12N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_GE12_01_3051:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333922", "EXTRACTSCAN": "12383", "SCANS": "12383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-214e27340236b4310de9"}, "peaks": [[109.028297, 78.0], [129.2267, 59.0], [133.028, 50.0], [136.018402, 12.0], [137.017807, 20.0], [147.148193, 25.0], [153.015396, 21.0], [165.018799, 44.0], [224.052597, 18.0], [225.0522, 25.0], [243.067001, 471.0], [269.761597, 12.0], [270.952789, 17.0], [271.061707, 999.0], [273.003113, 10.0], [326.961792, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 386.2676 Da; putative annotation: N/A; putative formula: C22H42OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:26_st2a_1h:scan:4200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333923", "EXTRACTSCAN": "12384", "SCANS": "12384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8922000000-d356bfbf25be4db55043"}, "peaks": [[52.649101, 198.0], [54.487598, 168.0], [59.012699, 999.0], [66.548203, 179.0], [66.681503, 164.0], [71.012703, 945.0], [73.028503, 171.0], [83.012703, 170.0], [85.028397, 339.0], [87.007599, 832.0], [89.023201, 528.0], [99.735802, 171.0], [101.0233, 845.0], [109.573097, 218.0], [113.023201, 409.0], [116.337799, 200.0], [117.061096, 184.0], [119.033997, 223.0], [121.460098, 222.0], [121.468201, 214.0], [124.669998, 193.0], [142.358307, 207.0], [143.868103, 174.0], [150.075806, 195.0], [155.645599, 213.0], [158.738403, 174.0], [161.044601, 396.0], [163.030396, 208.0], [172.656494, 180.0], [175.042999, 188.0], [175.219696, 245.0], [179.245804, 220.0], [185.257507, 180.0], [207.348404, 207.0], [221.770004, 196.0], [221.7771, 216.0], [239.425293, 200.0], [280.504089, 210.0], [285.772797, 174.0], [343.891907, 209.0], [357.264008, 992.0], [363.180298, 200.0], [388.472198, 187.0], [421.957214, 220.0], [458.289886, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucaric acid (delta mass: 134.0214 Da; putative annotation: N/A; putative formula: C4H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333924", "EXTRACTSCAN": "12385", "SCANS": "12385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3490000000-86cd06812a2b18b30af8"}, "peaks": [[54.506401, 27.0], [59.012699, 26.0], [63.801399, 29.0], [70.434097, 30.0], [78.578796, 30.0], [85.028503, 389.0], [98.590698, 32.0], [103.0028, 35.0], [109.911499, 27.0], [111.007797, 31.0], [115.002602, 35.0], [121.974403, 33.0], [129.018005, 52.0], [133.013199, 273.0], [147.029007, 37.0], [154.812897, 38.0], [191.019104, 234.0], [203.037399, 29.0], [205.034607, 60.0], [209.018799, 57.0], [209.029694, 999.0], [217.982697, 70.0], [223.045395, 157.0], [245.026901, 70.0], [270.177704, 31.0], [275.616302, 35.0], [303.493103, 36.0], [303.51181, 50.0], [317.403992, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10-Hydroxymorphine (delta mass: 374.1025 Da; putative annotation: N/A; putative formula: C21H18N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A5M_Neg_MS2_rep3:scan:2764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333925", "EXTRACTSCAN": "12386", "SCANS": "12386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1309000000-2765c43e7414b7979951"}, "peaks": [[73.027901, 11.0], [78.957497, 10.0], [79.955597, 42.0], [80.915199, 10.0], [80.9636, 25.0], [96.958504, 25.0], [124.005898, 369.0], [209.084702, 17.0], [299.095398, 93.0], [300.127106, 999.0], [301.13031, 88.0], [673.231628, 11.0], [674.24408, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 140.0474 Da; putative annotation: N/A; putative formula: C7H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333926", "EXTRACTSCAN": "12387", "SCANS": "12387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-2900000000-619f139fb4dec8d74601"}, "peaks": [[59.013699, 123.0], [65.135498, 20.0], [68.428703, 18.0], [70.493401, 17.0], [71.013603, 94.0], [72.992996, 133.0], [73.029198, 29.0], [75.008499, 41.0], [75.800598, 21.0], [84.8386, 19.0], [85.029404, 199.0], [89.024399, 110.0], [89.028999, 20.0], [90.511597, 19.0], [92.065201, 34.0], [95.013702, 58.0], [96.4198, 18.0], [99.008598, 78.0], [101.024101, 43.0], [103.003601, 150.0], [113.024399, 718.0], [113.032501, 22.0], [113.060699, 553.0], [117.019302, 25.0], [119.944, 20.0], [129.019104, 42.0], [131.034897, 104.0], [133.014206, 22.0], [157.013794, 44.0], [157.050598, 267.0], [163.025803, 20.0], [175.024307, 169.0], [193.017197, 29.0], [193.035202, 999.0], [241.632294, 20.0], [246.455307, 25.0], [333.118195, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 76.0112 Da; putative annotation: N/A; putative formula: CH4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085108:zzx14002:scan:578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333927", "EXTRACTSCAN": "12388", "SCANS": "12388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0968000000-89d62f157f2f3c475a82"}, "peaks": [[57.135899, 26.0], [63.283298, 25.0], [65.2145, 25.0], [100.161201, 25.0], [109.028801, 76.0], [110.552399, 30.0], [118.378601, 28.0], [123.044701, 41.0], [134.037201, 129.0], [135.043503, 28.0], [136.016296, 77.0], [145.029602, 51.0], [146.037003, 92.0], [148.016296, 45.0], [149.024002, 32.0], [149.060501, 58.0], [150.031403, 127.0], [151.039902, 60.0], [161.0242, 90.0], [161.061096, 41.0], [162.0327, 70.0], [163.039597, 51.0], [164.047302, 113.0], [165.055099, 218.0], [166.026505, 39.0], [177.019394, 60.0], [177.054504, 37.0], [179.071503, 88.0], [181.050705, 157.0], [192.043304, 90.0], [193.050797, 47.0], [207.065598, 46.0], [211.061798, 35.0], [254.059494, 224.0], [255.066605, 71.0], [268.072998, 39.0], [269.082611, 507.0], [270.091003, 105.0], [281.083313, 41.0], [283.098785, 38.0], [284.107391, 116.0], [285.113892, 31.0], [289.923706, 28.0], [298.085297, 76.0], [310.086792, 59.0], [313.107788, 168.0], [328.09671, 74.0], [343.119598, 999.0], [373.130096, 479.0], [408.422394, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 83.9615 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:HC_7_B_FrNEG:scan:6286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333928", "EXTRACTSCAN": "12389", "SCANS": "12389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-ead0cbfe4162cd71d9c3"}, "peaks": [[59.013, 65.0], [59.013199, 134.0], [59.013401, 206.0], [59.013599, 194.0], [59.013802, 117.0], [71.012604, 85.0], [71.012901, 310.0], [71.013199, 644.0], [71.013496, 999.0], [71.013802, 994.0], [71.014099, 636.0], [71.014297, 302.0], [71.014603, 81.0], [72.991997, 130.0], [72.992302, 416.0], [72.992599, 739.0], [72.992897, 996.0], [72.993202, 806.0], [72.9935, 477.0], [72.993797, 168.0], [75.008202, 71.0], [75.008499, 116.0], [75.008797, 116.0], [85.028603, 78.0], [85.028999, 179.0], [85.029297, 290.0], [85.029701, 312.0], [85.030098, 206.0], [85.030502, 102.0], [89.023499, 59.0], [89.023903, 122.0], [89.0243, 188.0], [89.024696, 183.0], [89.025101, 115.0], [101.0243, 63.0], [103.002998, 71.0], [103.003502, 117.0], [103.003998, 121.0], [103.004402, 59.0], [113.022797, 71.0], [113.0233, 184.0], [113.023903, 306.0], [113.024498, 361.0], [113.025002, 260.0], [113.025597, 142.0], [193.0327, 85.0], [193.033997, 159.0], [193.035202, 223.0], [193.036499, 187.0], [193.037796, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 160.0356 Da; putative annotation: N/A; putative formula: C3N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_B_cer_1_2:scan:1997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333929", "EXTRACTSCAN": "12390", "SCANS": "12390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-3190800000-be592b68ebc77526ee03"}, "peaks": [[78.9589, 252.0], [87.007797, 25.0], [96.969902, 95.0], [133.041, 40.0], [138.978394, 91.0], [180.985199, 33.0], [220.895294, 15.0], [222.997101, 37.0], [223.047394, 22.0], [241.011093, 910.0], [259.013611, 32.0], [259.029114, 24.0], [267.0242, 16.0], [286.0495, 17.0], [331.110199, 68.0], [401.047699, 60.0], [419.058289, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 32.0261 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_31LM_BESC-331-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run178:scan:3114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333930", "EXTRACTSCAN": "12391", "SCANS": "12391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9610000000-7a7f9e5161f7bbe12752"}, "peaks": [[55.018299, 15.0], [57.034, 51.0], [59.013199, 23.0], [71.013397, 67.0], [72.992599, 27.0], [75.0084, 36.0], [83.013496, 46.0], [84.021301, 44.0], [85.029198, 999.0], [87.008499, 21.0], [89.0242, 15.0], [99.008698, 25.0], [101.0243, 13.0], [103.003899, 25.0], [111.008797, 97.0], [115.0037, 12.0], [117.0382, 18.0], [129.019699, 48.0], [133.013702, 27.0], [135.048706, 296.0], [143.035202, 33.0], [145.013794, 10.0], [147.029999, 39.0], [173.008896, 34.0], [191.019897, 350.0], [223.0457, 22.0], [223.064606, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 281.1811 Da; putative annotation: N/A; putative formula: C16H27NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:7375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333931", "EXTRACTSCAN": "12392", "SCANS": "12392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0209-9600000000-67266e52da2dfbffb8e0"}, "peaks": [[53.391499, 62.0], [59.012501, 621.0], [59.583199, 65.0], [71.012299, 343.0], [72.9916, 388.0], [73.027802, 110.0], [75.007202, 107.0], [76.021202, 584.0], [85.028, 932.0], [88.334503, 73.0], [89.023102, 196.0], [91.805603, 133.0], [95.012398, 233.0], [95.809898, 70.0], [99.007301, 275.0], [100.711899, 69.0], [101.023003, 107.0], [103.002403, 155.0], [113.023102, 999.0], [145.142502, 77.0], [149.669693, 78.0], [173.801407, 96.0], [175.023697, 117.0], [177.164001, 819.0], [193.033096, 386.0], [282.580902, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 463.2121 Da; putative annotation: N/A; putative formula: C27H25N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_09-02:scan:1569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333932", "EXTRACTSCAN": "12393", "SCANS": "12393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0920000000-728798b4b40125a46de5"}, "peaks": [[66.761398, 69.0], [86.838501, 69.0], [112.985703, 88.0], [114.0625, 72.0], [120.081902, 198.0], [121.084999, 80.0], [128.035294, 102.0], [134.061096, 999.0], [135.064804, 89.0], [138.697296, 75.0], [144.054703, 77.0], [148.076797, 184.0], [152.071503, 134.0], [163.286499, 75.0], [178.051193, 106.0], [198.150604, 132.0], [249.041306, 84.0], [271.145599, 320.0], [299.140289, 138.0], [333.951813, 73.0], [356.834686, 82.0], [387.664215, 89.0], [565.870178, 80.0], [593.47522, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 596.1353 Da; putative annotation: N/A; putative formula: C30H28O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333933", "EXTRACTSCAN": "12394", "SCANS": "12394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9310002000-289dc39888eebcb683ca"}, "peaks": [[57.943001, 143.0], [59.014, 999.0], [71.013901, 958.0], [74.287498, 164.0], [75.261497, 154.0], [79.448898, 182.0], [85.029602, 657.0], [87.008797, 364.0], [89.024498, 336.0], [91.462196, 828.0], [96.542397, 181.0], [96.960098, 818.0], [113.024597, 726.0], [149.045197, 377.0], [151.0616, 696.0], [171.595306, 256.0], [202.134399, 210.0], [252.620804, 225.0], [269.193298, 214.0], [342.568512, 241.0], [394.177795, 245.0], [604.761414, 257.0], [647.203491, 959.0], [653.781616, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-ClPFPECA-0-2 (delta mass: 72.588 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S074:scan:29128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333934", "EXTRACTSCAN": "12395", "SCANS": "12395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0020069000-5f4a467ddb88f1865f6d"}, "peaks": [[151.009003, 66.0], [178.054703, 33.0], [184.988602, 80.0], [200.955093, 284.0], [202.953705, 81.0], [255.232498, 150.0], [366.939392, 133.0], [426.862305, 34.0], [484.919098, 36.0], [532.923096, 999.0], [533.93219, 175.0], [534.918518, 282.0], [542.782104, 38.0], [543.183716, 48.0], [545.1875, 67.0], [571.201111, 39.0], [608.35083, 41.0], [608.807312, 41.0], [609.251892, 51.0], [611.358215, 92.0], [611.388184, 91.0], [616.14978, 41.0], [617.146118, 41.0], [626.897583, 82.0], [626.91272, 366.0], [628.898621, 66.0], [645.364197, 68.0], [648.925903, 63.0], [649.180786, 42.0], [649.411194, 42.0], [650.922791, 63.0], [651.097229, 42.0], [659.36792, 42.0], [663.233521, 42.0], [663.359009, 32.0], [664.239929, 32.0], [665.893982, 117.0], [679.171509, 32.0], [679.359314, 32.0], [680.867981, 97.0], [680.928772, 64.0], [682.435486, 80.0], [683.358582, 43.0], [684.448608, 54.0], [684.742371, 32.0], [685.428406, 43.0], [688.910217, 134.0], [690.90979, 54.0], [695.293213, 33.0], [696.042114, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid (delta mass: 18.0144 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060081:scan:150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333935", "EXTRACTSCAN": "12396", "SCANS": "12396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0590000000-e978f9f5204ac6735aed"}, "peaks": [[131.500305, 13.0], [131.523697, 11.0], [134.047104, 595.0], [188.057693, 51.0], [206.049393, 11.0], [206.067993, 35.0], [214.037094, 19.0], [232.047302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309384 DIBOA + O-Hex (delta mass: 343.0801 Da; putative annotation: N/A; putative formula: C10H24N3O2P3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C3_GC3_01_8316:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333936", "EXTRACTSCAN": "12397", "SCANS": "12397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0903000000-3e75f97a970c7742bdbb"}, "peaks": [[124.039703, 76.0], [134.021896, 22.0], [152.034607, 99.0], [162.019302, 72.0], [180.029297, 999.0], [220.750107, 12.0], [342.081207, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 370.0843 Da; putative annotation: N/A; putative formula: C16H22N2O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:10782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333937", "EXTRACTSCAN": "12398", "SCANS": "12398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-5977010000-37f963c71ce69810c383"}, "peaks": [[53.6096, 74.0], [54.842201, 76.0], [59.013, 165.0], [71.013, 131.0], [81.615898, 82.0], [83.049698, 458.0], [85.456398, 96.0], [89.023903, 221.0], [101.0606, 90.0], [108.110497, 95.0], [109.029198, 186.0], [109.722504, 89.0], [109.984802, 100.0], [119.344299, 98.0], [120.156601, 94.0], [121.029198, 536.0], [123.0662, 80.0], [125.4869, 88.0], [133.629593, 87.0], [138.672897, 87.0], [147.045197, 116.0], [150.588898, 81.0], [150.732101, 94.0], [156.8237, 86.0], [177.291595, 92.0], [179.056396, 86.0], [188.313599, 104.0], [205.0867, 999.0], [206.090897, 129.0], [225.816498, 90.0], [227.069, 401.0], [228.072906, 107.0], [235.439102, 84.0], [242.814102, 94.0], [246.086395, 98.0], [325.633301, 88.0], [327.12381, 737.0], [327.218689, 125.0], [341.107788, 116.0], [349.105804, 682.0], [350.109497, 170.0], [394.519409, 101.0], [481.990509, 104.0], [529.30072, 94.0], [540.063599, 95.0], [599.723572, 101.0], [655.505615, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1030.7449 Da; putative annotation: N/A; putative formula: C61H94N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1205.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098467_n:scan:2798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333938", "EXTRACTSCAN": "12399", "SCANS": "12399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g1-9800010000-6aa9faa3e51b13f9a759"}, "peaks": [[59.012402, 339.0], [63.278198, 53.0], [64.165398, 54.0], [70.341499, 61.0], [71.012199, 233.0], [75.007301, 348.0], [85.028, 660.0], [87.007401, 106.0], [89.022499, 70.0], [95.012398, 171.0], [99.007301, 233.0], [104.099403, 67.0], [113.023003, 999.0], [117.017899, 118.0], [126.241203, 62.0], [129.0177, 114.0], [149.059402, 574.0], [151.482605, 58.0], [154.912292, 66.0], [175.024094, 210.0], [276.081207, 66.0], [372.92041, 70.0], [400.335693, 95.0], [415.3573, 153.0], [591.388489, 304.0], [864.31543, 72.0], [886.189209, 83.0], [1203.525146, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 306.0958 Da; putative annotation: N/A; putative formula: C15H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:2030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333939", "EXTRACTSCAN": "12400", "SCANS": "12400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0937340000-f29e0733937346bec5c6"}, "peaks": [[99.047203, 39.0], [123.0056, 108.0], [138.034302, 148.0], [153.054092, 120.0], [166.998306, 89.0], [182.020706, 460.0], [197.044098, 999.0], [205.966904, 52.0], [220.056702, 75.0], [220.064697, 43.0], [221.0625, 70.0], [225.139999, 43.0], [236.026505, 78.0], [239.0634, 45.0], [239.107101, 45.0], [242.967606, 67.0], [245.113297, 56.0], [264.028992, 129.0], [267.094299, 47.0], [281.06369, 48.0], [295.032715, 50.0], [313.997406, 102.0], [325.160492, 39.0], [325.221313, 52.0], [333.076111, 92.0], [335.097198, 86.0], [341.088287, 80.0], [341.185303, 107.0], [343.146698, 107.0], [345.160187, 40.0], [352.171692, 95.0], [359.096008, 287.0], [359.109314, 41.0], [377.07309, 56.0], [379.074188, 91.0], [388.205902, 156.0], [393.147888, 129.0], [397.209106, 115.0], [401.103607, 188.0], [424.189392, 45.0], [440.183685, 45.0], [441.120514, 227.0], [441.2258, 45.0], [459.244598, 93.0], [485.165894, 64.0], [485.215607, 143.0], [503.142395, 210.0], [503.193512, 243.0], [503.237793, 428.0], [503.263214, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 194.3963 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S056:scan:10552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333940", "EXTRACTSCAN": "12401", "SCANS": "12401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0940000000-29d7f69b5b052f287285"}, "peaks": [[108.045502, 14.0], [109.043098, 71.0], [111.012199, 21.0], [111.0448, 110.0], [113.024399, 22.0], [120.041801, 15.0], [127.051399, 247.0], [128.035004, 104.0], [144.047104, 131.0], [145.060104, 230.0], [146.059204, 25.0], [154.048401, 163.0], [155.047897, 38.0], [169.071198, 13.0], [170.076096, 27.0], [180.023895, 46.0], [182.048401, 18.0], [195.0522, 105.0], [197.069, 680.0], [198.067505, 162.0], [263.103394, 999.0], [264.105713, 167.0], [283.078613, 68.0], [451.093811, 43.0], [451.12381, 43.0], [451.153809, 43.0], [452.180603, 43.0], [456.171509, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylidene)-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione (delta mass: 67.9837 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8287:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333941", "EXTRACTSCAN": "12402", "SCANS": "12402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0913500000-a721861dbc2d5d14522d"}, "peaks": [[84.0681, 35.0], [124.401901, 83.0], [135.043594, 123.0], [177.042099, 999.0], [231.069305, 113.0], [281.218506, 42.0], [304.096588, 146.0], [332.071014, 61.0], [333.721802, 41.0], [358.143311, 107.0], [363.0979, 169.0], [404.175415, 64.0], [432.169098, 663.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Histamine (delta mass: 71.9855 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_24_EMR_04_10_MD_Hilic_neg-EMR_04_10_MD:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333942", "EXTRACTSCAN": "12403", "SCANS": "12403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ec-4900000000-5314d4fd0bb681d4cdb0"}, "peaks": [[40.019699, 17.0], [41.998199, 134.0], [44.014301, 209.0], [44.997799, 52.0], [79.027199, 31.0], [80.036903, 57.0], [81.045097, 343.0], [93.045303, 236.0], [108.053596, 12.0], [109.736198, 12.0], [110.072197, 999.0], [118.042397, 15.0], [120.056, 64.0], [136.051498, 23.0], [137.031204, 50.0], [138.066498, 355.0], [153.589294, 19.0], [154.061295, 426.0], [164.043594, 40.0], [167.0298, 15.0], [182.055801, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-22:4/16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((docosa-7.9.11.13-tetraen-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "818.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_2:scan:5787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333943", "EXTRACTSCAN": "12404", "SCANS": "12404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009100400-ee3836a8c620cd17de2a"}, "peaks": [[202.078796, 31.0], [287.274811, 15.0], [331.264587, 999.0], [332.268494, 19.0], [418.272888, 38.0], [436.283813, 123.0], [750.543701, 465.0], [751.547729, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 882.2633 Da; putative annotation: N/A; putative formula: C35H67O9P5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1043.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333944", "EXTRACTSCAN": "12405", "SCANS": "12405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-4911020000-ae4963788c6f450b248a"}, "peaks": [[71.014, 708.0], [73.029701, 196.0], [81.545403, 35.0], [83.014297, 53.0], [85.029701, 39.0], [87.0093, 43.0], [89.025002, 524.0], [95.014801, 49.0], [97.030502, 300.0], [101.025398, 999.0], [113.025803, 488.0], [119.036003, 229.0], [121.4674, 41.0], [125.0252, 60.0], [130.652298, 37.0], [131.035599, 55.0], [143.034805, 294.0], [161.044403, 899.0], [179.054398, 540.0], [192.017899, 44.0], [221.065704, 434.0], [307.456909, 42.0], [341.109985, 206.0], [383.119385, 345.0], [425.131287, 73.0], [440.85199, 62.0], [503.165588, 95.0], [539.138916, 800.0], [912.064514, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arthrobactin (delta mass: 83.9619 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:2644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333945", "EXTRACTSCAN": "12406", "SCANS": "12406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fai-9470800000-2d35383c8185191ecf2c"}, "peaks": [[82.954697, 999.0], [86.025299, 10.0], [98.025902, 16.0], [110.026001, 377.0], [169.096695, 71.0], [193.096497, 107.0], [229.118896, 172.0], [253.119598, 632.0], [255.099106, 41.0], [309.858398, 11.0], [415.222595, 38.0], [439.220093, 329.0], [475.241211, 648.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 84.0211 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333946", "EXTRACTSCAN": "12407", "SCANS": "12407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9240000000-83961322df465a00750c"}, "peaks": [[55.017502, 98.0], [57.033298, 135.0], [57.694698, 20.0], [58.0047, 36.0], [58.895302, 29.0], [59.0126, 471.0], [70.468803, 64.0], [71.012497, 699.0], [72.991798, 37.0], [73.028198, 125.0], [83.012497, 79.0], [84.658699, 22.0], [85.028297, 238.0], [87.007599, 48.0], [89.023003, 99.0], [92.0494, 95.0], [95.012497, 46.0], [96.781303, 25.0], [97.028297, 88.0], [99.007202, 51.0], [99.044098, 35.0], [101.023102, 316.0], [113.023003, 118.0], [119.033501, 197.0], [120.5448, 22.0], [141.054001, 72.0], [143.033798, 32.0], [163.349899, 25.0], [221.128693, 58.0], [263.077209, 999.0], [263.105713, 47.0], [263.139191, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU026053 Sulisobenzone|5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid (delta mass: 135.9746 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:3812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333947", "EXTRACTSCAN": "12408", "SCANS": "12408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3193000000-83ea0d2b0216edfade42"}, "peaks": [[50.662498, 129.0], [78.847397, 153.0], [79.9571, 989.0], [80.964996, 237.0], [98.197998, 146.0], [137.035202, 197.0], [168.264496, 134.0], [182.037399, 292.0], [198.913193, 154.0], [200.048096, 276.0], [211.039597, 683.0], [212.047806, 136.0], [213.625504, 173.0], [227.071396, 997.0], [228.042999, 803.0], [228.980896, 302.0], [263.001587, 244.0], [264.010498, 172.0], [290.997314, 470.0], [307.027405, 999.0], [312.97879, 400.0], [330.975891, 191.0], [390.6362, 138.0], [406.504303, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 188.1352 Da; putative annotation: N/A; putative formula: C9H20N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_508:scan:7493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333948", "EXTRACTSCAN": "12409", "SCANS": "12409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9830000000-07aaceb43360052a8e9e"}, "peaks": [[55.181801, 43.0], [68.030098, 43.0], [69.034103, 489.0], [71.049797, 999.0], [71.479401, 47.0], [74.914398, 42.0], [77.634903, 49.0], [91.850899, 51.0], [108.539497, 48.0], [121.021896, 64.0], [121.029602, 664.0], [134.037506, 221.0], [145.127502, 47.0], [147.008606, 122.0], [149.097397, 255.0], [177.092697, 267.0], [220.080307, 74.0], [221.082397, 517.0], [248.576401, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 8.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "157.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:5151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333949", "EXTRACTSCAN": "12410", "SCANS": "12410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-8900000000-4bd7785dbcf9cba68074"}, "peaks": [[57.033298, 107.0], [58.0284, 153.0], [59.012501, 999.0], [69.033203, 36.0], [71.012497, 169.0], [71.048897, 46.0], [72.007797, 30.0], [72.991798, 99.0], [73.028099, 64.0], [74.0233, 37.0], [75.007401, 541.0], [79.956001, 58.0], [82.028297, 32.0], [83.049004, 38.0], [84.044098, 181.0], [85.028099, 116.0], [86.059799, 43.0], [87.007401, 52.0], [89.023003, 55.0], [98.023499, 43.0], [100.039101, 41.0], [100.075203, 39.0], [101.023102, 36.0], [102.054604, 114.0], [107.035698, 172.0], [111.0802, 491.0], [112.0392, 51.0], [112.050499, 60.0], [112.083504, 45.0], [113.022903, 49.0], [114.054901, 31.0], [118.028297, 40.0], [121.028099, 109.0], [126.055, 57.0], [128.070404, 190.0], [129.090897, 127.0], [131.033798, 73.0], [140.045502, 46.0], [143.034103, 34.0], [144.044693, 35.0], [146.023697, 43.0], [147.044205, 108.0], [147.065002, 42.0], [148.061798, 149.0], [149.044403, 261.0], [150.055603, 118.0], [154.0168, 141.0], [154.946304, 231.0], [155.945404, 33.0], [156.065399, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 266.1 Da; putative annotation: N/A; putative formula: C10H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:2543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333950", "EXTRACTSCAN": "12411", "SCANS": "12411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-9eb3ada8edfea51bb776"}, "peaks": [[55.315701, 149.0], [58.0051, 156.0], [59.013199, 773.0], [61.056198, 173.0], [71.013298, 902.0], [72.992599, 182.0], [73.028801, 176.0], [85.010101, 157.0], [85.028999, 575.0], [87.0084, 999.0], [89.023903, 623.0], [97.029099, 229.0], [98.964996, 178.0], [101.0242, 332.0], [105.624496, 180.0], [113.0242, 270.0], [113.395203, 148.0], [119.034897, 265.0], [161.044907, 363.0], [162.695007, 173.0], [179.055405, 228.0], [235.081894, 732.0], [265.418793, 173.0], [288.515411, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 428.3305 Da; putative annotation: N/A; putative formula: C29H40N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097073_n:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333951", "EXTRACTSCAN": "12412", "SCANS": "12412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9600000000-b07ae42293c7d2e0c73b"}, "peaks": [[55.3932, 119.0], [59.012299, 648.0], [62.911201, 130.0], [65.266701, 133.0], [71.012398, 434.0], [72.991501, 358.0], [78.957603, 241.0], [89.023003, 999.0], [100.701698, 154.0], [101.023201, 368.0], [112.984299, 200.0], [119.033897, 241.0], [120.473198, 135.0], [125.095901, 145.0], [142.964096, 142.0], [152.331604, 155.0], [161.044296, 224.0], [171.101501, 167.0], [179.056198, 208.0], [295.228394, 187.0], [439.712189, 215.0], [522.62793, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 323.2459 Da; putative annotation: N/A; putative formula: C19H33NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096921_n:scan:1894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333952", "EXTRACTSCAN": "12413", "SCANS": "12413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nvr-7911000000-1688e8378aedd5a0805a"}, "peaks": [[59.012199, 803.0], [66.5485, 182.0], [71.012199, 927.0], [89.022903, 548.0], [99.0075, 280.0], [101.022903, 999.0], [107.308899, 215.0], [113.023201, 386.0], [116.769096, 204.0], [122.868599, 256.0], [125.095299, 287.0], [132.760696, 249.0], [142.341904, 217.0], [161.044998, 649.0], [294.190887, 263.0], [295.773804, 227.0], [314.085999, 249.0], [352.471191, 210.0], [354.189392, 220.0], [427.180206, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 72.0214 Da; putative annotation: lactic acid CollisionEnergy:102040; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333953", "EXTRACTSCAN": "12414", "SCANS": "12414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9460000000-24b45d965e3f56d50741"}, "peaks": [[59.012798, 156.0], [62.7677, 11.0], [71.012802, 136.0], [73.028397, 13.0], [85.028702, 14.0], [87.007797, 81.0], [89.023399, 959.0], [92.926903, 63.0], [96.968597, 31.0], [101.023399, 114.0], [103.0028, 11.0], [113.023598, 65.0], [119.033997, 111.0], [120.953903, 11.0], [122.951302, 13.0], [131.0009, 12.0], [131.033997, 40.0], [143.0345, 35.0], [146.969803, 13.0], [149.044403, 12.0], [161.044495, 23.0], [164.944595, 56.0], [166.9422, 121.0], [179.055099, 28.0], [182.946396, 11.0], [205.027695, 20.0], [222.934006, 11.0], [232.950897, 18.0], [233.066895, 15.0], [250.930099, 27.0], [251.077194, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 242.0194 Da; putative annotation: D-myo-Inositol-4-phosphate; putative formula: C6H11O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M6-0803-NEG:scan:1619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333954", "EXTRACTSCAN": "12415", "SCANS": "12415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0090160000-297a331bbb62c6d7b7c9"}, "peaks": [[78.958801, 67.0], [96.964897, 56.0], [158.926605, 72.0], [224.003601, 85.0], [241.019394, 181.0], [259.022491, 999.0], [338.979614, 140.0], [403.074402, 191.0], [501.055389, 871.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,3R,4R,5R,6S)-6-[(6E)-3,7-dimethyl-8-oxo-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyocta-1,6-dien-3-yl]oxy-5-hydroxy-4-[(2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoyl]oxy-2-(hydroxymethyl)oxan-3-yl] (2E)-6-hydroxy-2,6-dimethylocta-2,7-dienoate (delta mass: 166.0991 Da; putative annotation: cis-Pinonic acid; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1005.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_19:scan:2388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333955", "EXTRACTSCAN": "12416", "SCANS": "12416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-3901000000-a8447ea3e74809b7dcb3"}, "peaks": [[55.735298, 19.0], [57.0331, 75.0], [58.388199, 16.0], [59.012402, 166.0], [59.2155, 18.0], [69.033096, 108.0], [71.012398, 338.0], [71.048798, 35.0], [73.028, 84.0], [83.012604, 25.0], [84.599297, 21.0], [85.028198, 136.0], [89.023102, 142.0], [95.012604, 62.0], [99.0075, 61.0], [101.022903, 224.0], [108.0578, 22.0], [110.892799, 22.0], [113.023201, 391.0], [113.0597, 34.0], [114.481903, 18.0], [119.0336, 48.0], [121.100899, 154.0], [125.0242, 34.0], [127.074699, 35.0], [132.062103, 22.0], [132.631302, 24.0], [137.059906, 27.0], [139.111603, 510.0], [143.034103, 29.0], [144.794601, 19.0], [161.0448, 57.0], [163.111496, 21.0], [164.772293, 21.0], [165.090897, 151.0], [167.106796, 98.0], [183.1017, 999.0], [197.117905, 46.0], [267.075409, 22.0], [327.145111, 350.0], [345.155792, 125.0], [511.256805, 103.0], [618.63562, 26.0], [693.729309, 26.0], [958.270508, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 324.1073 Da; putative annotation: D-(+)-TREHALOSE; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:6238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333956", "EXTRACTSCAN": "12417", "SCANS": "12417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-2927000000-c7ff3920c3b9254ee1fe"}, "peaks": [[59.015701, 61.0], [61.984501, 110.0], [71.011299, 39.0], [89.023003, 254.0], [98.999702, 39.0], [101.022202, 149.0], [107.027603, 61.0], [113.025398, 77.0], [115.033401, 22.0], [119.031898, 99.0], [131.034698, 22.0], [141.015305, 121.0], [143.028503, 61.0], [149.035202, 39.0], [159.012405, 22.0], [161.046295, 99.0], [167.034698, 22.0], [174.990402, 61.0], [179.053604, 795.0], [203.052002, 22.0], [216.044296, 22.0], [216.9832, 22.0], [221.061905, 210.0], [240.963501, 61.0], [242.976898, 22.0], [246.971603, 22.0], [256.987915, 77.0], [281.087311, 39.0], [297.023193, 22.0], [300.933197, 22.0], [303.036011, 22.0], [312.034088, 22.0], [322.9823, 39.0], [339.018097, 39.0], [341.104401, 77.0], [354.973511, 22.0], [358.900513, 22.0], [360.878815, 77.0], [364.889313, 22.0], [365.117493, 22.0], [381.932495, 22.0], [383.119904, 999.0], [384.108093, 39.0], [402.885895, 39.0], [423.874908, 39.0], [424.853485, 39.0], [442.879303, 22.0], [466.877686, 39.0], [503.111511, 61.0], [503.269196, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 308.0894 Da; putative annotation: Massbank:PR309359 Coumaroyl Hexoside (isomer of 690, 691); putative formula: C15H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run217:scan:2345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333957", "EXTRACTSCAN": "12418", "SCANS": "12418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053b-0902100000-a2ce6966e0b9de96a234"}, "peaks": [[59.0103, 11.0], [59.013199, 178.0], [71.013397, 23.0], [85.028999, 10.0], [95.049896, 12.0], [109.029297, 83.0], [109.065697, 48.0], [117.034599, 198.0], [119.050102, 163.0], [121.029404, 82.0], [135.045197, 71.0], [137.060699, 374.0], [145.029495, 999.0], [163.0401, 54.0], [181.050598, 522.0], [307.082214, 374.0], [325.092712, 11.0], [343.103394, 314.0], [489.140015, 298.0], [489.263794, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 192.0276 Da; putative annotation: Massbank:PR100877 Mucic acid|MTPA|Galactarate|D-Galactaric acid|Tetrahydroxyadipic acid|Saccharolactic acid|Tetrahydroxyhexanedioic acid|2,3,4,5-Tetrahydroxyadipic Acid; putative formula: C6H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F4_Cucumber:scan:62", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333958", "EXTRACTSCAN": "12419", "SCANS": "12419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9600000000-8c955291dfc4d2d9f818"}, "peaks": [[57.0341, 206.0], [59.013401, 175.0], [71.013199, 57.0], [73.029297, 151.0], [83.013702, 18.0], [85.029099, 874.0], [85.035004, 10.0], [87.008499, 999.0], [95.014, 30.0], [103.003601, 49.0], [103.040298, 59.0], [111.009804, 27.0], [113.024803, 42.0], [115.003899, 99.0], [129.020096, 779.0], [147.031097, 28.0], [157.014099, 83.0], [173.009003, 20.0], [175.024902, 187.0], [191.020905, 339.0], [209.029999, 133.0], [349.044891, 41.0], [367.051605, 165.0], [367.105713, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 124.0158 Da; putative annotation: Kojic Acid; putative formula: C6H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C7:scan:2690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333959", "EXTRACTSCAN": "12420", "SCANS": "12420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9402000000-3409fca6db1f27dc9a56"}, "peaks": [[50.903099, 62.0], [51.303799, 69.0], [54.351501, 61.0], [55.018902, 86.0], [57.0345, 160.0], [59.013699, 660.0], [68.998398, 97.0], [71.014, 583.0], [72.993301, 115.0], [75.008904, 179.0], [85.029999, 404.0], [87.0093, 214.0], [89.025597, 82.0], [95.014702, 263.0], [96.961304, 89.0], [97.030502, 155.0], [99.009903, 211.0], [104.195503, 85.0], [113.025803, 240.0], [120.178497, 101.0], [120.264297, 83.0], [123.010101, 298.0], [125.025703, 369.0], [132.582504, 84.0], [138.033203, 141.0], [142.529007, 82.0], [145.366806, 79.0], [147.624893, 86.0], [167.794998, 93.0], [178.159103, 80.0], [222.177704, 79.0], [242.050201, 79.0], [301.056488, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 202.0987 Da; putative annotation: N/A; putative formula: C7H15N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333960", "EXTRACTSCAN": "12421", "SCANS": "12421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3905000000-d93914b349edb5a41486"}, "peaks": [[59.013599, 113.0], [71.013702, 77.0], [72.993202, 163.0], [72.996399, 30.0], [73.029297, 40.0], [75.008698, 120.0], [83.141701, 31.0], [85.029503, 256.0], [89.0243, 77.0], [95.013702, 77.0], [96.959999, 47.0], [97.8545, 31.0], [101.024498, 57.0], [103.0037, 95.0], [106.2994, 29.0], [113.024399, 942.0], [115.0037, 33.0], [117.829201, 31.0], [129.019897, 35.0], [131.0354, 95.0], [133.014297, 77.0], [150.960495, 32.0], [157.014893, 52.0], [166.617203, 31.0], [175.024597, 168.0], [175.112793, 473.0], [184.674606, 31.0], [193.0354, 369.0], [201.061401, 30.0], [226.188507, 29.0], [327.145203, 999.0], [395.153412, 68.0], [395.190704, 365.0], [395.242493, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Docynicaside A (delta mass: 46.0063 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_21RF17250_NEG:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333961", "EXTRACTSCAN": "12422", "SCANS": "12422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7714090000-854db8de1cca5ae4fb28"}, "peaks": [[51.622002, 72.0], [54.601898, 57.0], [59.012299, 75.0], [68.659599, 142.0], [71.012299, 236.0], [74.215599, 61.0], [89.023003, 204.0], [101.023003, 206.0], [113.023201, 169.0], [149.044403, 87.0], [161.044693, 152.0], [173.723007, 57.0], [184.988098, 68.0], [191.056198, 86.0], [200.503494, 70.0], [235.980392, 59.0], [352.351807, 72.0], [371.208191, 351.0], [387.14389, 110.0], [431.746613, 69.0], [503.250702, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 172.1098 Da; putative annotation: N/A; putative formula: C9H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_7RF6769_NEG:scan:597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333962", "EXTRACTSCAN": "12423", "SCANS": "12423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-9800000000-fb491d7fffa6ea39e7bb"}, "peaks": [[58.0047, 60.0], [59.012501, 696.0], [68.678902, 23.0], [71.012497, 528.0], [72.991798, 89.0], [73.028397, 14.0], [75.007401, 12.0], [83.012604, 26.0], [85.028, 14.0], [87.0075, 37.0], [89.023003, 875.0], [95.012901, 11.0], [101.023102, 999.0], [113.023102, 144.0], [119.033699, 927.0], [131.033798, 24.0], [143.033997, 36.0], [149.044693, 16.0], [161.044205, 26.0], [179.055099, 38.0], [260.982086, 13.0], [261.056702, 68.0], [261.134186, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 193.1075 Da; putative annotation: N/A; putative formula: C7H11N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:10543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333963", "EXTRACTSCAN": "12424", "SCANS": "12424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5920000000-57e1e0f8b29013ba2172"}, "peaks": [[41.255901, 93.0], [44.773701, 72.0], [59.014198, 315.0], [71.014297, 111.0], [72.9935, 288.0], [85.029503, 105.0], [89.0243, 121.0], [103.004501, 119.0], [113.024902, 265.0], [121.195999, 87.0], [131.034607, 119.0], [193.035797, 999.0], [199.994507, 74.0], [222.003799, 79.0], [250.963806, 78.0], [265.713409, 76.0], [279.550507, 70.0], [286.065887, 80.0], [364.007507, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclocurcumin (delta mass: 182.0786 Da; putative annotation: N/A; putative formula: C10H16O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:8248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333964", "EXTRACTSCAN": "12425", "SCANS": "12425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aos-4849100000-fb97ae0b490b01808ba4"}, "peaks": [[59.0131, 261.0], [59.307701, 69.0], [60.973, 68.0], [61.528801, 74.0], [71.013199, 139.0], [72.284302, 69.0], [83.049698, 419.0], [85.029099, 78.0], [86.130203, 76.0], [89.024002, 226.0], [113.024399, 88.0], [115.5308, 75.0], [121.029297, 455.0], [125.024399, 264.0], [128.661102, 71.0], [135.045502, 72.0], [137.024399, 105.0], [139.003998, 92.0], [145.029404, 145.0], [146.051193, 72.0], [149.045898, 81.0], [161.024307, 423.0], [165.056396, 89.0], [169.014206, 396.0], [175.039902, 107.0], [187.040604, 122.0], [193.050598, 89.0], [201.055206, 121.0], [205.086594, 694.0], [219.066193, 146.0], [224.584702, 81.0], [245.081802, 172.0], [276.024689, 84.0], [277.10849, 184.0], [284.694092, 80.0], [300.998993, 178.0], [303.0271, 90.0], [307.024414, 97.0], [307.31369, 100.0], [339.123901, 162.0], [340.095306, 224.0], [345.133301, 86.0], [348.369507, 92.0], [355.118408, 620.0], [367.082611, 108.0], [367.117615, 308.0], [399.144592, 999.0], [400.148712, 308.0], [401.963196, 100.0], [407.329498, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 386.3023 Da; putative annotation: N/A; putative formula: C19H34N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:12523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333965", "EXTRACTSCAN": "12426", "SCANS": "12426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6900200000-053a78f5592217c64859"}, "peaks": [[59.013199, 433.0], [66.010902, 169.0], [71.013199, 999.0], [73.028999, 350.0], [74.145599, 165.0], [74.636299, 166.0], [74.6595, 190.0], [85.028999, 415.0], [89.024101, 294.0], [101.024399, 902.0], [111.7845, 194.0], [112.985802, 743.0], [113.024597, 888.0], [142.553406, 180.0], [151.070999, 214.0], [151.594299, 196.0], [156.687698, 190.0], [161.0457, 612.0], [226.659103, 175.0], [227.033096, 197.0], [300.998993, 197.0], [461.990601, 233.0], [491.359406, 485.0], [492.362213, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 284.1986 Da; putative annotation: N/A; putative formula: C16H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:11056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333966", "EXTRACTSCAN": "12427", "SCANS": "12427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hn0-8900200000-7e4d2622b761c3fc1674"}, "peaks": [[55.0182, 28.0], [57.033798, 19.0], [59.013199, 493.0], [60.016499, 19.0], [71.013298, 759.0], [72.016602, 20.0], [73.028999, 248.0], [78.958603, 49.0], [83.013496, 95.0], [83.049797, 65.0], [85.029099, 249.0], [87.008499, 39.0], [87.0448, 22.0], [89.024101, 767.0], [90.027397, 23.0], [91.911903, 21.0], [91.914703, 24.0], [95.013496, 26.0], [99.008598, 100.0], [101.0243, 999.0], [102.027702, 29.0], [112.985703, 19.0], [113.020401, 23.0], [113.024399, 491.0], [114.027802, 29.0], [119.034897, 317.0], [120.0383, 16.0], [121.029404, 37.0], [125.024399, 17.0], [131.034805, 52.0], [143.035004, 123.0], [146.938797, 18.0], [149.0457, 28.0], [159.029694, 82.0], [160.033401, 14.0], [161.045395, 471.0], [161.0522, 22.0], [162.048996, 40.0], [174.9561, 36.0], [179.055893, 136.0], [189.091904, 92.0], [190.928406, 16.0], [255.196396, 71.0], [311.128296, 57.0], [325.203186, 20.0], [343.212799, 28.0], [417.220612, 15.0], [417.249207, 559.0], [418.252686, 147.0], [463.254486, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 260.1061 Da; putative annotation: N/A; putative formula: C16H12N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D12:scan:693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333967", "EXTRACTSCAN": "12428", "SCANS": "12428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i6r-5950000000-86a31104a74b3ce70f8c"}, "peaks": [[51.401699, 22.0], [53.070999, 21.0], [59.0107, 25.0], [59.013199, 163.0], [59.015701, 26.0], [67.989998, 25.0], [71.013397, 397.0], [73.029099, 190.0], [78.6465, 25.0], [85.029099, 179.0], [89.0243, 92.0], [97.0298, 47.0], [99.008904, 61.0], [101.0243, 559.0], [113.024498, 247.0], [125.024498, 55.0], [131.035202, 326.0], [137.024597, 32.0], [143.034698, 30.0], [146.220703, 28.0], [159.030502, 73.0], [161.045807, 546.0], [180.919601, 29.0], [190.317398, 28.0], [191.8871, 34.0], [197.045898, 110.0], [245.081207, 66.0], [245.162796, 25.0], [269.103302, 999.0], [289.072113, 188.0], [400.764313, 32.0], [401.146088, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 428.2411 Da; putative annotation: N/A; putative formula: C22H36O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_44LM_BESC-388-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run169:scan:2404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333968", "EXTRACTSCAN": "12429", "SCANS": "12429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0620090000-6f65b5b317fa01cdf953"}, "peaks": [[93.034599, 18.0], [112.985703, 25.0], [117.034599, 23.0], [135.045197, 47.0], [137.024704, 13.0], [145.029404, 13.0], [147.9077, 14.0], [147.916107, 23.0], [147.925903, 19.0], [147.934494, 14.0], [147.944305, 11.0], [151.0401, 999.0], [151.050598, 18.0], [153.019394, 27.0], [161.024506, 27.0], [168.042801, 22.0], [173.499893, 11.0], [180.042892, 33.0], [181.050598, 28.0], [192.042999, 35.0], [201.071198, 10.0], [202.078796, 330.0], [202.095901, 86.0], [202.100601, 47.0], [207.066299, 88.0], [208.074005, 29.0], [329.233398, 63.0], [341.140198, 15.0], [399.239807, 18.0], [475.139404, 12.0], [551.167725, 20.0], [551.286377, 684.0], [569.181824, 11.0], [579.177002, 12.0], [579.223389, 219.0], [597.17688, 128.0], [597.233398, 203.0], [597.291016, 654.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 697.2118 Da; putative annotation: N/A; putative formula: C31H23N17O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "846.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333969", "EXTRACTSCAN": "12430", "SCANS": "12430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9701000000-be3ccc1e445e13f8d8f9"}, "peaks": [[59.012699, 210.0], [62.862099, 114.0], [71.012802, 361.0], [77.759697, 103.0], [78.958199, 123.0], [85.028397, 164.0], [88.216003, 113.0], [89.023399, 999.0], [101.023499, 340.0], [113.023201, 341.0], [113.2089, 112.0], [114.821297, 126.0], [128.034302, 325.0], [131.034103, 305.0], [141.170197, 112.0], [149.045105, 174.0], [162.623993, 107.0], [251.838196, 135.0], [306.202698, 261.0], [353.327911, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 72.0208 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T2-1-E220_IR002_057:scan:2298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333970", "EXTRACTSCAN": "12431", "SCANS": "12431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9400000000-17cfae018d5c63cade79"}, "peaks": [[55.0173, 156.0], [55.923, 114.0], [57.880299, 99.0], [58.813599, 112.0], [59.012199, 980.0], [59.163898, 127.0], [63.865002, 119.0], [71.012199, 999.0], [73.027802, 277.0], [78.889397, 138.0], [85.027802, 253.0], [90.997902, 133.0], [98.463402, 121.0], [101.022697, 857.0], [113.022499, 243.0], [119.775497, 126.0], [128.281494, 137.0], [147.844894, 130.0], [161.043503, 156.0], [222.763794, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 208.1461 Da; putative annotation: N/A; putative formula: C13H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_H7:scan:1004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333971", "EXTRACTSCAN": "12432", "SCANS": "12432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9802000000-fbefd1d1ecf9e39b7157"}, "peaks": [[54.312901, 124.0], [56.074902, 131.0], [57.033699, 205.0], [59.013199, 999.0], [71.013298, 769.0], [73.028999, 333.0], [74.228203, 148.0], [75.008301, 268.0], [83.013603, 218.0], [83.049797, 190.0], [85.028999, 503.0], [87.008598, 181.0], [89.0243, 251.0], [95.014198, 188.0], [97.029404, 216.0], [99.008904, 400.0], [99.044701, 271.0], [101.0242, 865.0], [113.024696, 539.0], [113.096901, 154.0], [115.076599, 230.0], [125.060799, 317.0], [125.096901, 392.0], [141.092194, 341.0], [142.954895, 163.0], [145.050903, 207.0], [155.108002, 182.0], [158.471893, 174.0], [161.0466, 248.0], [169.085999, 192.0], [171.1026, 342.0], [173.082108, 180.0], [185.118195, 199.0], [187.098007, 460.0], [201.113403, 339.0], [240.0914, 228.0], [353.194885, 184.0], [371.114807, 267.0], [371.168091, 183.0], [371.207306, 989.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Moupinamide (delta mass: 162.0668 Da; putative annotation: N/A; putative formula: C4H11N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-CQ-3-Neg-5-uL_01_5832:scan:1900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333972", "EXTRACTSCAN": "12433", "SCANS": "12433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0947000000-b1e3ccf1e7d3983cf6c6"}, "peaks": [[101.024101, 41.0], [134.039093, 72.0], [134.658997, 38.0], [135.043304, 99.0], [135.165695, 38.0], [135.616501, 37.0], [137.288605, 31.0], [146.144501, 46.0], [147.981201, 49.0], [148.053101, 554.0], [148.123993, 38.0], [148.242798, 53.0], [148.456802, 35.0], [149.054306, 69.0], [149.212997, 29.0], [149.847, 30.0], [150.056107, 59.0], [178.050095, 259.0], [178.582199, 26.0], [178.817093, 27.0], [179.055298, 93.0], [190.054306, 69.0], [190.407593, 27.0], [190.909897, 46.0], [200.033905, 79.0], [238.568695, 30.0], [239.099197, 60.0], [249.078094, 60.0], [253.086395, 83.0], [253.558502, 38.0], [269.047089, 82.0], [285.041107, 68.0], [290.94809, 39.0], [296.092987, 61.0], [297.1008, 393.0], [311.895599, 72.0], [311.949493, 27.0], [312.048889, 52.0], [312.12439, 999.0], [312.152008, 26.0], [312.500397, 34.0], [312.842499, 31.0], [312.955811, 48.0], [313.067505, 34.0], [313.129211, 174.0], [313.172211, 44.0], [313.931793, 27.0], [389.446411, 44.0], [394.931885, 30.0], [472.447693, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 62.0352 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "172.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:3802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333973", "EXTRACTSCAN": "12434", "SCANS": "12434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-7900000000-5c17e3ce4f38a3504951"}, "peaks": [[66.032799, 107.0], [66.033302, 371.0], [66.033897, 697.0], [66.034401, 999.0], [66.034897, 876.0], [66.0354, 533.0], [66.035896, 216.0], [84.042801, 75.0], [84.043602, 268.0], [84.044296, 556.0], [84.044998, 861.0], [84.045799, 857.0], [84.046501, 550.0], [84.047203, 261.0], [84.047997, 70.0], [110.021797, 135.0], [110.022903, 323.0], [110.024002, 528.0], [110.025101, 577.0], [110.026199, 388.0], [110.027298, 196.0], [126.054001, 76.0], [126.055298, 126.0], [126.056602, 123.0], [128.069305, 131.0], [128.070694, 213.0], [128.072098, 217.0], [128.073395, 140.0], [128.074799, 67.0], [130.0849, 140.0], [130.086304, 239.0], [130.087708, 300.0], [130.089096, 223.0], [130.0905, 124.0], [154.010803, 170.0], [154.012604, 319.0], [154.014404, 456.0], [154.016205, 396.0], [154.018005, 237.0], [154.019897, 90.0], [172.055801, 133.0], [172.057907, 325.0], [172.060104, 533.0], [172.062195, 587.0], [172.064407, 400.0], [172.066498, 208.0], [172.094498, 79.0], [172.096695, 131.0], [172.098801, 153.0], [172.100998, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Gly-Leu (delta mass: 129.0584 Da; putative annotation: N/A; putative formula: C9H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:42_b3t3_double_KO:scan:2268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333974", "EXTRACTSCAN": "12435", "SCANS": "12435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0921100000-a790688e204e2c261854"}, "peaks": [[86.801804, 30.0], [89.913902, 35.0], [116.049698, 153.0], [129.102707, 64.0], [130.086395, 999.0], [143.118607, 285.0], [169.097702, 190.0], [219.798706, 30.0], [255.150208, 50.0], [256.2034, 423.0], [300.193695, 207.0], [429.249207, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 162.1481 Da; putative annotation: N/A; putative formula: C2H14N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_13_T10_NEG:scan:2652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333975", "EXTRACTSCAN": "12436", "SCANS": "12436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4790000000-ac28e41eda7a8595efe1"}, "peaks": [[65.002899, 77.0], [71.013397, 65.0], [74.023697, 114.0], [74.0243, 172.0], [74.024902, 163.0], [74.025497, 102.0], [81.033203, 107.0], [81.033897, 179.0], [81.034599, 213.0], [81.035301, 152.0], [81.035896, 83.0], [87.055397, 80.0], [87.056099, 118.0], [87.0569, 108.0], [87.057701, 67.0], [121.028702, 93.0], [121.0299, 101.0], [121.031197, 67.0], [123.079903, 63.0], [123.0812, 97.0], [123.082497, 93.0], [125.022903, 82.0], [125.0242, 112.0], [125.025497, 92.0], [125.058701, 122.0], [125.060097, 193.0], [125.061401, 199.0], [125.062698, 130.0], [125.064003, 65.0], [127.050598, 64.0], [127.051903, 68.0], [130.085999, 64.0], [130.087494, 74.0], [143.119995, 65.0], [165.087708, 162.0], [165.089798, 299.0], [165.091797, 419.0], [165.093796, 358.0], [165.095795, 217.0], [165.097794, 88.0], [209.071899, 77.0], [209.074799, 285.0], [209.077698, 613.0], [209.080505, 967.0], [209.083405, 999.0], [209.086304, 657.0], [209.089096, 328.0], [209.091995, 97.0], [371.224487, 67.0], [371.231201, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 88.0614 Da; putative annotation: N/A; putative formula: C3H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2104468_NEG:scan:4097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333976", "EXTRACTSCAN": "12437", "SCANS": "12437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-699a14cb1e235ff07c04"}, "peaks": [[59.013401, 18.0], [109.065903, 10.0], [121.029503, 11.0], [135.045395, 271.0], [137.060898, 36.0], [147.045303, 22.0], [149.024399, 12.0], [150.032303, 62.0], [165.055893, 999.0], [165.128403, 33.0], [179.0354, 12.0], [181.050903, 41.0], [191.035294, 47.0], [191.107895, 21.0], [209.045807, 70.0], [209.1185, 62.0], [227.055893, 27.0], [253.035995, 116.0], [253.072998, 13.0], [253.108704, 78.0], [253.144897, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333977", "EXTRACTSCAN": "12438", "SCANS": "12438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-207bb046264cea81d291"}, "peaks": [[57.034599, 12.0], [59.0075, 15.0], [59.010899, 33.0], [59.013901, 999.0], [59.016399, 12.0], [59.016998, 15.0], [61.715698, 11.0], [64.350899, 11.0], [68.664101, 13.0], [69.716202, 11.0], [71.009903, 23.0], [71.013901, 504.0], [75.6604, 12.0], [83.013603, 14.0], [85.029404, 62.0], [89.024498, 473.0], [91.461304, 69.0], [95.013802, 22.0], [101.024498, 165.0], [113.024597, 135.0], [119.035004, 151.0], [121.066101, 29.0], [125.8069, 16.0], [137.097198, 36.0], [143.035202, 21.0], [151.881104, 14.0], [177.5177, 14.0], [179.056305, 38.0], [239.502899, 14.0], [293.533295, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 89.8757 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.979000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:10355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333978", "EXTRACTSCAN": "12439", "SCANS": "12439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9340000000-9f6e0c880a4e685fa2ab"}, "peaks": [[60.677799, 35.0], [72.141502, 33.0], [72.992599, 52.0], [73.029198, 999.0], [74.0326, 235.0], [78.9188, 92.0], [81.384201, 37.0], [96.960098, 64.0], [106.743896, 42.0], [120.044098, 32.0], [121.633102, 38.0], [142.030197, 36.0], [177.726898, 37.0], [189.297302, 38.0], [192.111099, 290.0], [193.961304, 61.0], [214.361893, 43.0], [235.973099, 70.0], [238.088699, 72.0], [249.951797, 81.0], [272.272614, 38.0], [278.824585, 41.0], [281.248688, 275.0], [282.145508, 39.0], [282.253113, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-D-MANNOSAMINE (delta mass: 239.0569 Da; putative annotation: N/A; putative formula: C8H18NOPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_6_HILICneg:scan:11680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333979", "EXTRACTSCAN": "12440", "SCANS": "12440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-6920000000-f37cab5584b563599488"}, "peaks": [[47.185101, 51.0], [55.0191, 192.0], [58.030102, 170.0], [59.014, 284.0], [83.014, 308.0], [89.024803, 56.0], [100.040802, 205.0], [101.024902, 147.0], [119.035698, 138.0], [136.429001, 42.0], [142.051407, 999.0], [142.070206, 49.0], [202.073196, 294.0], [220.083801, 164.0], [338.554901, 48.0], [442.984711, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 133.0918 Da; putative annotation: N/A; putative formula: C9H11N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC4-0803-NEG:scan:3055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333980", "EXTRACTSCAN": "12441", "SCANS": "12441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-7239000000-c05acbe491939e4cad46"}, "peaks": [[78.958702, 766.0], [96.969902, 91.0], [133.015793, 68.0], [138.977798, 17.0], [150.042297, 127.0], [150.979797, 23.0], [192.993103, 15.0], [211.000793, 342.0], [319.050812, 11.0], [362.050812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 418.1258 Da; putative annotation: N/A; putative formula: C15H23N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2li_neg:scan:11169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333981", "EXTRACTSCAN": "12442", "SCANS": "12442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000y-2293000000-625e43d39f4bacd80cfa"}, "peaks": [[71.012703, 88.0], [75.007698, 68.0], [89.023399, 185.0], [92.218498, 514.0], [101.023697, 93.0], [119.034401, 64.0], [129.778, 59.0], [140.0112, 72.0], [161.044098, 89.0], [174.600403, 87.0], [179.054794, 229.0], [181.658493, 64.0], [192.387894, 56.0], [269.897186, 68.0], [281.246307, 846.0], [282.249908, 534.0], [297.277496, 732.0], [298.281403, 553.0], [341.10611, 999.0], [739.996277, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALICYLAMIDE (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA54_D_Burkholderia_sp_URHA0054______Run215:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333982", "EXTRACTSCAN": "12443", "SCANS": "12443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-22e88da4bee071211b62"}, "peaks": [[57.033199, 56.0], [59.012402, 42.0], [66.919502, 31.0], [79.516899, 45.0], [93.033302, 75.0], [107.049202, 50.0], [108.0205, 177.0], [108.044197, 133.0], [109.028297, 58.0], [115.186302, 38.0], [136.039398, 999.0], [137.042694, 56.0], [148.420395, 38.0], [180.031403, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 283.9845 Da; putative annotation: N/A; putative formula: C10H9N2O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333983", "EXTRACTSCAN": "12444", "SCANS": "12444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wt9-6922100000-ab52350968a08c6010ce"}, "peaks": [[71.012604, 763.0], [72.991898, 133.0], [73.028297, 171.0], [83.012703, 123.0], [83.048897, 62.0], [85.028397, 248.0], [87.007401, 82.0], [88.0392, 117.0], [89.0233, 668.0], [95.012604, 31.0], [96.959, 87.0], [99.007797, 154.0], [99.924698, 116.0], [101.023201, 999.0], [102.026497, 76.0], [103.038902, 35.0], [103.919296, 169.0], [104.927002, 156.0], [111.0438, 55.0], [113.023399, 414.0], [119.033798, 367.0], [125.023201, 56.0], [128.034393, 114.0], [131.033798, 30.0], [139.038696, 95.0], [143.033707, 83.0], [144.958099, 36.0], [152.009995, 76.0], [153.018494, 267.0], [159.0289, 73.0], [161.0448, 463.0], [183.029297, 410.0], [218.102707, 124.0], [225.0867, 32.0], [235.964005, 68.0], [236.969498, 56.0], [250.986801, 33.0], [251.115402, 128.0], [265.129395, 384.0], [266.133392, 112.0], [331.080505, 103.0], [353.019806, 434.0], [354.022797, 82.0], [363.030212, 156.0], [397.171906, 242.0], [398.174805, 68.0], [399.173309, 31.0], [443.193115, 505.0], [444.19519, 228.0], [445.195801, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 488.1797 Da; putative annotation: N/A; putative formula: C24H28N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1153.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B1:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333984", "EXTRACTSCAN": "12445", "SCANS": "12445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-4b58df4f3bd87906763b"}, "peaks": [[51.244999, 26.0], [53.384899, 30.0], [55.944099, 26.0], [59.014198, 114.0], [60.625301, 32.0], [71.014198, 320.0], [78.1567, 27.0], [85.0298, 196.0], [87.008904, 63.0], [89.024696, 264.0], [95.014297, 116.0], [96.960197, 215.0], [101.024902, 111.0], [113.024803, 999.0], [119.035698, 120.0], [119.131401, 31.0], [125.025101, 71.0], [143.036102, 103.0], [161.046204, 264.0], [179.057404, 129.0], [180.035004, 31.0], [181.072495, 88.0], [283.564087, 29.0], [287.0672, 33.0], [290.487488, 28.0], [298.530609, 29.0], [328.317108, 31.0], [343.124298, 166.0], [505.180115, 200.0], [667.235413, 196.0], [829.280029, 99.0], [833.58252, 32.0], [1153.382202, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-penta-O-galloyl-glucose (delta mass: 464.0928 Da; putative annotation: N/A; putative formula: C25H20O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1403.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333985", "EXTRACTSCAN": "12446", "SCANS": "12446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0722401209-52d0699fc29e172ba93d"}, "peaks": [[122.557602, 16.0], [122.632202, 15.0], [123.007896, 49.0], [124.015701, 32.0], [125.023201, 115.0], [140.835602, 17.0], [147.055603, 17.0], [161.022903, 28.0], [166.997101, 77.0], [168.005707, 41.0], [169.013, 380.0], [173.509003, 19.0], [173.534897, 171.0], [173.585205, 18.0], [193.012299, 26.0], [196.601105, 24.0], [211.021805, 21.0], [217.050797, 30.0], [232.225296, 23.0], [235.0224, 28.0], [261.038086, 27.0], [271.021301, 41.0], [277.033997, 49.0], [279.050598, 30.0], [286.133911, 22.0], [287.053589, 31.0], [295.043915, 48.0], [300.025604, 64.0], [301.032013, 53.0], [312.451294, 24.0], [316.020905, 138.0], [317.026794, 66.0], [394.842407, 29.0], [431.059906, 69.0], [447.053986, 67.0], [463.08609, 328.0], [464.095398, 56.0], [465.066101, 72.0], [537.091919, 22.0], [599.067078, 44.0], [601.075928, 36.0], [617.074524, 169.0], [618.077087, 25.0], [769.08667, 299.0], [770.081787, 51.0], [787.097778, 40.0], [939.108398, 999.0], [940.110413, 231.0], [940.320984, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HISTAMINE (delta mass: 226.1572 Da; putative annotation: N/A; putative formula: C13H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H3_128:scan:1984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333986", "EXTRACTSCAN": "12447", "SCANS": "12447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-2925000000-da7b90a589f09c58b8db"}, "peaks": [[55.399899, 14.0], [60.354099, 13.0], [65.126801, 13.0], [67.029404, 33.0], [68.947098, 12.0], [74.846802, 12.0], [76.652298, 12.0], [77.739304, 12.0], [78.471703, 12.0], [80.037498, 65.0], [80.4282, 15.0], [81.045303, 100.0], [91.890198, 19.0], [93.0457, 91.0], [108.056602, 16.0], [110.072304, 876.0], [110.083504, 15.0], [116.071602, 132.0], [129.026001, 13.0], [137.035904, 54.0], [154.049606, 32.0], [154.062103, 573.0], [199.170395, 61.0], [238.181702, 66.0], [247.216995, 17.0], [257.764313, 17.0], [274.229095, 62.0], [292.239594, 45.0], [298.2388, 204.0], [300.24649, 19.0], [336.229492, 999.0], [336.261688, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Antibiotic LL-Z1272.epsilon. (delta mass: 372.2232 Da; putative annotation: N/A; putative formula: C14H28N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E8_BE8_01_3274:scan:485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333987", "EXTRACTSCAN": "12448", "SCANS": "12448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009000000-75359c9929077c21713a"}, "peaks": [[164.048798, 13.0], [175.040802, 12.0], [343.227112, 12.0], [371.223206, 999.0], [372.224609, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380462-01!5,7-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one (delta mass: 518.1312 Da; putative annotation: N/A; putative formula: C32H18N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1035.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_RG5_01_3008:scan:160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333988", "EXTRACTSCAN": "12449", "SCANS": "12449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015a-0193140000-80e0280d156a16739101"}, "peaks": [[95.0298, 24.0], [151.007401, 14.0], [177.022202, 32.0], [178.023499, 24.0], [189.020798, 45.0], [190.025497, 15.0], [191.0336, 12.0], [192.003998, 79.0], [193.015396, 72.0], [198.742599, 12.0], [205.0103, 113.0], [206.0224, 333.0], [207.028702, 14.0], [208.038696, 14.0], [217.011398, 71.0], [219.037094, 11.0], [221.006104, 72.0], [234.016006, 812.0], [235.022995, 237.0], [236.051804, 25.0], [238.012207, 11.0], [247.020996, 52.0], [248.023697, 18.0], [264.028992, 463.0], [265.028198, 44.0], [276.025787, 85.0], [292.126099, 12.0], [293.029907, 14.0], [324.050812, 12.0], [337.0495, 11.0], [354.063507, 41.0], [355.079315, 14.0], [357.072815, 15.0], [397.077087, 884.0], [398.079498, 84.0], [409.077301, 16.0], [427.086487, 333.0], [428.09259, 28.0], [439.102814, 12.0], [457.1008, 26.0], [469.101288, 23.0], [499.105499, 42.0], [517.118286, 999.0], [518.122681, 100.0], [521.082397, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 708.3574 Da; putative annotation: N/A; putative formula: C47H52N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333989", "EXTRACTSCAN": "12450", "SCANS": "12450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-5920000000-8c1ada723f100741e095"}, "peaks": [[71.012703, 320.0], [73.028503, 177.0], [83.012703, 180.0], [85.028397, 145.0], [89.0233, 443.0], [90.040199, 112.0], [97.028297, 141.0], [101.0233, 999.0], [106.738098, 156.0], [113.0233, 348.0], [115.0392, 168.0], [119.034103, 204.0], [143.034195, 174.0], [161.044693, 328.0], [173.111206, 128.0], [179.055405, 146.0], [205.070999, 177.0], [207.3134, 144.0], [222.6633, 122.0], [246.768402, 112.0], [257.456085, 140.0], [280.431396, 110.0], [328.019012, 123.0], [779.712524, 140.0], [823.395874, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 478.2949 Da; putative annotation: N/A; putative formula: C28H38N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333990", "EXTRACTSCAN": "12451", "SCANS": "12451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0odi-9600202000-4a9bd9f4a7e73bfe7f54"}, "peaks": [[56.878601, 64.0], [58.1115, 77.0], [59.012901, 921.0], [60.594501, 65.0], [68.541702, 58.0], [71.012901, 685.0], [71.397697, 60.0], [73.028503, 340.0], [83.012703, 63.0], [83.145203, 64.0], [85.028603, 280.0], [89.023598, 415.0], [95.012802, 88.0], [101.023598, 933.0], [103.0392, 111.0], [113.023598, 420.0], [119.034103, 229.0], [145.049698, 68.0], [153.034698, 60.0], [161.044998, 421.0], [163.060196, 105.0], [219.568298, 78.0], [226.312103, 70.0], [234.5979, 60.0], [303.233307, 85.0], [465.285889, 958.0], [611.344482, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 200.0087 Da; putative annotation: N/A; putative formula: C4H9O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:3649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333991", "EXTRACTSCAN": "12452", "SCANS": "12452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6964000000-315de5c747a0a7c103a8"}, "peaks": [[53.375198, 61.0], [58.971001, 59.0], [85.028503, 999.0], [96.959099, 64.0], [97.044098, 50.0], [108.175797, 65.0], [115.315399, 63.0], [116.553902, 68.0], [117.175499, 62.0], [120.905701, 67.0], [129.018295, 109.0], [130.0811, 64.0], [130.086502, 173.0], [133.028503, 182.0], [147.0289, 207.0], [167.781494, 65.0], [177.018799, 77.0], [191.019104, 534.0], [201.016403, 241.0], [213.001099, 437.0], [217.0961, 110.0], [217.6427, 61.0], [221.086105, 59.0], [227.139297, 69.0], [228.143997, 81.0], [240.170502, 71.0], [241.175995, 99.0], [303.500214, 126.0], [347.038605, 83.0], [391.091797, 111.0], [391.207397, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 160.209 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:6606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333992", "EXTRACTSCAN": "12453", "SCANS": "12453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9811000000-ca13e1912f9f9b2a0888"}, "peaks": [[53.770302, 85.0], [54.612301, 64.0], [57.033501, 97.0], [65.435402, 56.0], [72.0793, 63.0], [81.854797, 64.0], [84.7519, 65.0], [85.028503, 999.0], [123.204697, 58.0], [128.714493, 63.0], [129.018204, 139.0], [133.028503, 223.0], [147.0289, 248.0], [150.309204, 74.0], [158.115402, 68.0], [177.018707, 86.0], [191.018906, 474.0], [203.922699, 63.0], [217.3936, 142.0], [303.508698, 133.0], [304.337891, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 73.0164 Da; putative annotation: N/A; putative formula: C2H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F10:scan:797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333993", "EXTRACTSCAN": "12454", "SCANS": "12454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1509000000-92060c150ef8b9aaff77"}, "peaks": [[65.259499, 94.0], [72.890297, 97.0], [123.044998, 151.0], [160.053604, 223.0], [175.076599, 288.0], [179.0728, 111.0], [190.064407, 103.0], [205.087997, 100.0], [311.131805, 131.0], [321.742096, 104.0], [329.139587, 999.0], [341.139404, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 131.0945 Da; putative annotation: N/A; putative formula: C6H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_B:scan:882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333994", "EXTRACTSCAN": "12455", "SCANS": "12455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-1900000000-cabc8ae6bba982269429"}, "peaks": [[59.012402, 292.0], [61.986801, 21.0], [71.012398, 51.0], [83.012398, 25.0], [89.023003, 97.0], [100.039101, 175.0], [101.023003, 250.0], [116.9272, 551.0], [117.927101, 39.0], [119.0158, 31.0], [119.033699, 217.0], [130.086197, 999.0], [131.0896, 28.0], [142.049698, 26.0], [175.042297, 270.0], [194.904907, 22.0], [332.850708, 20.0], [351.097198, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Phenylethyl 3-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 428.1675 Da; putative annotation: N/A; putative formula: C33H20N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:2367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333995", "EXTRACTSCAN": "12456", "SCANS": "12456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3300900000-16c37acfc6cb208ced68"}, "peaks": [[71.013397, 37.0], [73.028999, 32.0], [78.3685, 14.0], [85.028999, 14.0], [89.0243, 24.0], [99.045097, 276.0], [99.375, 15.0], [101.024399, 128.0], [113.024498, 33.0], [113.343399, 15.0], [119.0355, 17.0], [123.045097, 18.0], [125.024399, 104.0], [161.046005, 35.0], [280.453613, 16.0], [325.128601, 27.0], [427.160706, 999.0], [832.639587, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 922.4407 Da; putative annotation: N/A; putative formula: C56H62N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1071.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:1991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333996", "EXTRACTSCAN": "12457", "SCANS": "12457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-7910000000-9177651155f1defdb3b0"}, "peaks": [[57.0331, 24.0], [58.174599, 21.0], [59.012402, 702.0], [65.846199, 20.0], [66.501099, 23.0], [69.050598, 23.0], [71.012398, 684.0], [72.991798, 38.0], [73.028099, 152.0], [75.6726, 27.0], [81.033203, 28.0], [81.763496, 20.0], [82.945503, 23.0], [83.012497, 47.0], [85.028198, 314.0], [87.007401, 113.0], [89.023003, 828.0], [91.336502, 23.0], [92.694901, 27.0], [95.012604, 62.0], [99.007401, 91.0], [101.023102, 464.0], [103.038696, 214.0], [109.027901, 64.0], [112.015099, 30.0], [113.023102, 999.0], [115.038696, 90.0], [119.033699, 237.0], [125.023003, 82.0], [127.038696, 238.0], [131.0336, 281.0], [143.033707, 284.0], [145.049393, 303.0], [149.044205, 68.0], [160.033707, 25.0], [161.044601, 101.0], [163.060196, 536.0], [183.530502, 27.0], [205.071198, 323.0], [215.213699, 28.0], [247.082596, 127.0], [255.889099, 25.0], [259.08371, 28.0], [273.100494, 27.0], [277.094788, 34.0], [319.101013, 31.0], [331.276489, 26.0], [530.921021, 30.0], [661.34491, 43.0], [967.310486, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 267.0125 Da; putative annotation: N/A; putative formula: C9H5N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:1811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333997", "EXTRACTSCAN": "12458", "SCANS": "12458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-9b2fcae2903e5e894184"}, "peaks": [[79.956001, 31.0], [96.958504, 51.0], [134.036102, 94.0], [137.023102, 14.0], [149.059799, 159.0], [178.026199, 223.0], [193.049896, 999.0], [223.928207, 11.0], [229.016998, 17.0], [273.007996, 204.0], [342.816895, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 570.2829 Da; putative annotation: N/A; putative formula: C32H42O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "763.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333998", "EXTRACTSCAN": "12459", "SCANS": "12459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9600000000-5ced82a4c78d279eef70"}, "peaks": [[57.033199, 119.0], [59.012501, 503.0], [67.498497, 71.0], [71.012497, 357.0], [72.831902, 71.0], [72.991699, 295.0], [73.028, 77.0], [73.092499, 71.0], [75.0075, 134.0], [85.028099, 928.0], [86.514801, 85.0], [89.023102, 120.0], [91.790901, 138.0], [91.795799, 133.0], [95.012299, 229.0], [95.454803, 92.0], [96.696602, 86.0], [99.007103, 157.0], [101.022903, 124.0], [103.002098, 239.0], [113.023003, 999.0], [117.017899, 118.0], [118.804802, 88.0], [159.116592, 181.0], [175.023407, 165.0], [192.0056, 83.0], [193.0345, 393.0], [193.321198, 81.0], [205.122696, 117.0], [259.818115, 108.0], [275.963501, 104.0], [322.583588, 104.0], [381.156311, 164.0], [404.815002, 85.0], [602.200623, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 946.4813 Da; putative annotation: N/A; putative formula: C49H62N12O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1125.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-01:scan:1628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017333999", "EXTRACTSCAN": "12460", "SCANS": "12460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9700000000-5262470765d8e7e094cc"}, "peaks": [[51.113998, 48.0], [53.803799, 43.0], [57.025799, 45.0], [57.0341, 47.0], [59.011902, 78.0], [59.013302, 803.0], [60.4445, 51.0], [60.8862, 42.0], [61.826801, 42.0], [66.3022, 37.0], [71.011597, 64.0], [71.013496, 999.0], [73.029198, 106.0], [74.794098, 43.0], [77.641998, 41.0], [80.574097, 41.0], [83.013702, 55.0], [83.956001, 48.0], [85.029297, 272.0], [87.008598, 503.0], [89.0242, 828.0], [91.9133, 100.0], [92.425903, 40.0], [92.793999, 44.0], [95.013702, 213.0], [97.029404, 109.0], [99.008797, 81.0], [101.024399, 968.0], [113.024597, 972.0], [119.035103, 341.0], [125.024498, 259.0], [131.035004, 76.0], [143.035004, 451.0], [158.930298, 48.0], [159.4104, 47.0], [161.045593, 321.0], [179.056107, 269.0], [275.076508, 56.0], [336.402313, 52.0], [393.379303, 52.0], [434.452087, 52.0], [444.823486, 53.0], [557.240601, 54.0], [574.239502, 52.0], [593.368225, 143.0], [628.179993, 56.0], [630.460876, 73.0], [712.577026, 56.0], [775.679626, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 182.035 Da; putative annotation: N/A; putative formula: C5H11O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-SA3-CC:scan:1831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334000", "EXTRACTSCAN": "12461", "SCANS": "12461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9840000000-b9f9ab141a3a4682013f"}, "peaks": [[53.6096, 195.0], [55.9519, 175.0], [59.012199, 198.0], [66.218903, 222.0], [70.1129, 245.0], [71.012199, 677.0], [83.441597, 212.0], [86.864098, 215.0], [89.022903, 554.0], [89.678001, 204.0], [92.108002, 297.0], [95.136299, 212.0], [101.004898, 232.0], [101.023003, 482.0], [101.376297, 241.0], [113.023201, 440.0], [119.032997, 356.0], [131.0336, 370.0], [161.044495, 606.0], [172.949203, 371.0], [191.826996, 232.0], [207.443497, 266.0], [209.352707, 261.0], [221.066299, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-(3-Octyl-2-oxiranyl)octanoic acid (delta mass: 152.0668 Da; putative annotation: N/A; putative formula: C2H4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_D_Lip_Neg:scan:1388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334001", "EXTRACTSCAN": "12462", "SCANS": "12462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0590000000-80ff15b28f15640cf187"}, "peaks": [[125.096603, 11.0], [127.112099, 87.0], [147.308899, 21.0], [147.319595, 11.0], [147.3293, 12.0], [153.091293, 26.0], [155.107101, 11.0], [171.093307, 10.0], [171.101807, 417.0], [173.4021, 22.0], [173.411301, 14.0], [189.112305, 27.0], [279.231689, 999.0], [297.242096, 124.0], [433.367615, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 118.0635 Da; putative annotation: N/A; putative formula: C5H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:1589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334002", "EXTRACTSCAN": "12463", "SCANS": "12463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070l-9330000000-f38be70e6ecd88bdbad2"}, "peaks": [[52.2439, 110.0], [57.033199, 153.0], [57.617298, 109.0], [59.012501, 670.0], [60.8629, 139.0], [68.854599, 113.0], [71.012299, 677.0], [72.9916, 174.0], [74.094704, 130.0], [75.007301, 999.0], [85.028099, 880.0], [87.007401, 317.0], [89.022903, 213.0], [113.0233, 718.0], [117.054298, 502.0], [151.039398, 177.0], [153.054794, 275.0], [193.049896, 294.0], [213.076401, 333.0], [233.0298, 249.0], [293.035004, 265.0], [293.088715, 875.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 156.0422 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334003", "EXTRACTSCAN": "12464", "SCANS": "12464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9100000000-46dae9216c2e0efcd73b"}, "peaks": [[58.276798, 211.0], [58.720798, 202.0], [58.783798, 218.0], [59.012501, 999.0], [60.9576, 262.0], [69.033096, 252.0], [70.688202, 469.0], [70.691902, 350.0], [71.012398, 707.0], [74.050301, 192.0], [85.028, 467.0], [89.023003, 269.0], [95.665199, 216.0], [96.779198, 292.0], [97.028099, 379.0], [101.023102, 241.0], [103.918602, 263.0], [105.170799, 197.0], [125.022903, 260.0], [149.046295, 209.0], [219.898804, 236.0], [305.088287, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 461.8921 Da; putative annotation: N/A; putative formula: C15H14N2O-1S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "636.917000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:5850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334004", "EXTRACTSCAN": "12465", "SCANS": "12465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-5934000000-561d7feccae5e3245dba"}, "peaks": [[59.012299, 212.0], [59.318401, 78.0], [63.571301, 73.0], [72.8936, 89.0], [78.957497, 101.0], [85.027802, 365.0], [86.554298, 96.0], [95.012199, 106.0], [99.006897, 103.0], [103.001602, 148.0], [110.939102, 158.0], [112.9366, 110.0], [113.022499, 999.0], [113.226601, 88.0], [113.895699, 115.0], [120.378403, 94.0], [175.023102, 358.0], [217.001297, 134.0], [219.494705, 82.0], [286.9711, 183.0], [288.967712, 242.0], [298.170898, 85.0], [322.947906, 304.0], [324.946106, 498.0], [326.941711, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309078 FA 18:3+1O (delta mass: 368.2557 Da; putative annotation: N/A; putative formula: C21H36O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.468000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:11847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334005", "EXTRACTSCAN": "12466", "SCANS": "12466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-824387ddde5e9fc0cb7f"}, "peaks": [[91.913902, 17.0], [109.065697, 19.0], [121.102402, 47.0], [171.1026, 88.0], [182.130997, 14.0], [183.138901, 182.0], [184.142197, 19.0], [211.134003, 63.0], [231.212006, 16.0], [265.216888, 11.0], [275.201508, 215.0], [276.204407, 32.0], [293.212006, 999.0], [294.215515, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,6-Trigalloylglucose (delta mass: 108.0181 Da; putative annotation: N/A; putative formula: C2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334006", "EXTRACTSCAN": "12467", "SCANS": "12467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-2934002000-d52144c57bef580588e7"}, "peaks": [[59.013802, 27.0], [63.024101, 26.0], [65.003304, 59.0], [68.995796, 204.0], [69.0345, 45.0], [69.905502, 26.0], [71.013802, 77.0], [78.011002, 35.0], [79.019096, 29.0], [81.034599, 45.0], [83.013901, 42.0], [95.013901, 26.0], [97.029503, 44.0], [107.013901, 406.0], [109.0298, 31.0], [112.985703, 31.0], [123.008904, 115.0], [124.016602, 262.0], [125.024498, 999.0], [133.0298, 25.0], [143.050003, 29.0], [151.003906, 145.0], [157.029602, 26.0], [161.024796, 30.0], [168.006302, 26.0], [169.014404, 738.0], [171.045502, 25.0], [183.044296, 27.0], [187.0401, 38.0], [198.031906, 28.0], [199.040405, 95.0], [201.019897, 31.0], [203.034302, 25.0], [215.035599, 73.0], [227.035095, 68.0], [241.0354, 57.0], [242.0224, 50.0], [243.029907, 214.0], [255.029999, 142.0], [271.024811, 359.0], [272.033508, 27.0], [299.019714, 254.0], [300.027893, 243.0], [301.035309, 55.0], [313.05661, 677.0], [314.04361, 170.0], [315.051392, 271.0], [463.088715, 56.0], [477.104187, 111.0], [629.114685, 807.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 175.0842 Da; putative annotation: N/A; putative formula: C7H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:5433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334007", "EXTRACTSCAN": "12468", "SCANS": "12468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9210000000-24b51a07b7019cf2dca0"}, "peaks": [[56.659401, 83.0], [57.316299, 94.0], [58.005299, 199.0], [59.013199, 992.0], [64.4478, 89.0], [66.622002, 81.0], [71.013298, 999.0], [72.992699, 264.0], [85.029099, 142.0], [87.008698, 115.0], [89.023903, 919.0], [100.040398, 188.0], [101.0243, 278.0], [101.195999, 92.0], [103.040298, 179.0], [119.034203, 134.0], [131.677094, 108.0], [145.050903, 224.0], [264.109009, 798.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Oxododecanedioic acid (delta mass: 56.0262 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F10:scan:1114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334008", "EXTRACTSCAN": "12469", "SCANS": "12469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-29c4f298efbd9afbbfb7"}, "peaks": [[59.013199, 33.0], [83.049698, 13.0], [85.028801, 12.0], [97.029099, 21.0], [97.065399, 15.0], [99.008698, 67.0], [101.0606, 15.0], [109.065598, 14.0], [111.081299, 24.0], [113.060898, 14.0], [115.076599, 44.0], [125.060799, 13.0], [125.097298, 55.0], [137.0242, 55.0], [137.097595, 13.0], [139.076202, 11.0], [143.071503, 23.0], [155.107895, 23.0], [163.112793, 42.0], [171.102203, 15.0], [181.123398, 173.0], [183.102005, 12.0], [207.102707, 314.0], [211.133804, 11.0], [225.113297, 999.0], [237.186295, 16.0], [253.108902, 64.0], [255.197205, 14.0], [281.175812, 23.0], [299.150208, 79.0], [299.186401, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 321.088 Da; putative annotation: N/A; putative formula: C14H16N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334009", "EXTRACTSCAN": "12470", "SCANS": "12470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-4900040000-accc6eb71760496e7bbe"}, "peaks": [[59.011902, 92.0], [59.012299, 121.0], [59.012699, 117.0], [71.011803, 133.0], [71.012398, 181.0], [71.013, 148.0], [89.020798, 126.0], [89.021599, 388.0], [89.0224, 670.0], [89.023201, 869.0], [89.024002, 673.0], [89.024803, 393.0], [89.025597, 125.0], [101.021004, 95.0], [101.022003, 177.0], [101.023003, 249.0], [101.023903, 211.0], [101.024902, 124.0], [113.021698, 129.0], [113.022903, 195.0], [113.024002, 182.0], [113.0252, 111.0], [119.030701, 161.0], [119.031998, 345.0], [119.033203, 542.0], [119.034401, 552.0], [119.035698, 357.0], [119.036903, 169.0], [143.034607, 98.0], [161.0439, 171.0], [161.045807, 152.0], [179.050095, 313.0], [179.052307, 584.0], [179.054596, 827.0], [179.0569, 709.0], [179.059204, 429.0], [179.061401, 170.0], [191.0327, 103.0], [191.035202, 181.0], [191.037704, 234.0], [191.040207, 178.0], [191.042694, 100.0], [212.054398, 91.0], [500.117889, 313.0], [500.12851, 646.0], [500.139191, 999.0], [500.149811, 995.0], [500.1604, 647.0], [500.17099, 317.0], [500.18161, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 130.0987 Da; putative annotation: N/A; putative formula: C7H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334010", "EXTRACTSCAN": "12471", "SCANS": "12471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-0910000000-3e859d79ab58fb42f8da"}, "peaks": [[84.0439, 277.0], [96.043999, 12.0], [107.035896, 11.0], [108.043999, 73.0], [109.015503, 25.0], [110.0233, 669.0], [111.031097, 64.0], [111.0802, 15.0], [112.038902, 62.0], [121.051804, 62.0], [129.090698, 16.0], [143.021103, 28.0], [155.021103, 454.0], [168.138306, 24.0], [169.122192, 17.0], [178.122604, 935.0], [179.106903, 14.0], [180.101807, 27.0], [195.957794, 11.0], [196.133408, 999.0], [222.113007, 35.0], [240.123703, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 115.9909 Da; putative annotation: N/A; putative formula: N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P5_H1-H12_NEG:scan:3508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334011", "EXTRACTSCAN": "12472", "SCANS": "12472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0900000000-faa93760c6106208c0e3"}, "peaks": [[67.016502, 93.0], [74.545197, 87.0], [76.577499, 85.0], [80.4944, 105.0], [104.603401, 96.0], [109.955399, 98.0], [115.838203, 95.0], [122.828598, 104.0], [131.070801, 88.0], [144.045807, 567.0], [162.055893, 127.0], [168.373795, 105.0], [173.518799, 957.0], [173.528397, 599.0], [175.968399, 95.0], [188.034698, 999.0], [190.943695, 98.0], [199.2202, 91.0], [216.804794, 102.0], [221.572006, 97.0], [235.308899, 99.0], [243.150604, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 87.0321 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:2001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334012", "EXTRACTSCAN": "12473", "SCANS": "12473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9800000000-c5b305edf6e9a69df293"}, "peaks": [[52.8559, 83.0], [55.042801, 73.0], [57.014198, 77.0], [58.831799, 78.0], [59.013802, 782.0], [71.013901, 152.0], [86.024902, 584.0], [87.008797, 353.0], [89.024498, 408.0], [92.451202, 79.0], [100.040497, 999.0], [101.024399, 824.0], [119.035004, 345.0], [127.5877, 89.0], [162.193298, 80.0], [164.022903, 88.0], [189.616104, 88.0], [215.405106, 79.0], [237.931702, 119.0], [283.742401, 95.0], [306.914703, 100.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 528.1733 Da; putative annotation: N/A; putative formula: C31H24N6OS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8315:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334013", "EXTRACTSCAN": "12474", "SCANS": "12474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0709007000-1406b5c82c39f099f6b5"}, "peaks": [[97.024803, 55.0], [99.005997, 39.0], [124.0177, 35.0], [133.063507, 74.0], [136.016998, 95.0], [137.0159, 66.0], [149.0578, 22.0], [151.039398, 645.0], [160.491196, 16.0], [171.900604, 34.0], [182.1194, 58.0], [191.049698, 41.0], [243.031601, 49.0], [312.096313, 44.0], [327.117889, 57.0], [339.119995, 37.0], [342.111511, 65.0], [355.029694, 48.0], [357.134003, 999.0], [360.787201, 22.0], [471.169098, 33.0], [501.167786, 27.0], [515.111023, 22.0], [519.18042, 17.0], [621.222107, 64.0], [633.221375, 52.0], [651.230896, 944.0], [653.616089, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 856.4836 Da; putative annotation: N/A; putative formula: C45H68N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1017.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334014", "EXTRACTSCAN": "12475", "SCANS": "12475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-5900000300-4973a23bde19efce5e54"}, "peaks": [[71.012901, 589.0], [73.028702, 153.0], [75.007797, 123.0], [83.012901, 99.0], [85.028397, 505.0], [89.023399, 519.0], [95.012497, 100.0], [101.023399, 844.0], [101.860603, 48.0], [103.515198, 48.0], [113.023399, 727.0], [119.033699, 96.0], [122.465202, 50.0], [124.016098, 148.0], [125.023499, 126.0], [129.978607, 50.0], [143.034698, 161.0], [161.044998, 999.0], [177.925507, 51.0], [179.055298, 108.0], [194.224106, 48.0], [288.478912, 53.0], [303.15921, 211.0], [386.182098, 59.0], [443.353485, 121.0], [720.406921, 88.0], [749.447815, 395.0], [767.455872, 688.0], [809.472473, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 606.1087 Da; putative annotation: N/A; putative formula: C25H34O9S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098415_n:scan:123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334015", "EXTRACTSCAN": "12476", "SCANS": "12476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9400000000-0beee4867f4190a7c64a"}, "peaks": [[59.012299, 172.0], [62.612202, 46.0], [71.012398, 209.0], [73.027802, 78.0], [74.010002, 55.0], [75.007202, 76.0], [83.965897, 49.0], [87.007202, 69.0], [89.022903, 327.0], [92.926903, 284.0], [94.923698, 196.0], [95.512497, 54.0], [96.953102, 80.0], [96.958801, 999.0], [101.023102, 217.0], [104.146698, 50.0], [112.978401, 52.0], [113.023102, 210.0], [118.149803, 47.0], [118.940804, 60.0], [119.0336, 88.0], [131.004303, 52.0], [143.033295, 76.0], [161.044601, 119.0], [178.962402, 94.0], [179.055893, 201.0], [180.387604, 60.0], [190.962006, 86.0], [221.066406, 59.0], [383.121399, 219.0], [503.060303, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(3-HYDROXYPHENYL)PROPIONIC ACID (delta mass: 77.9413 Da; putative annotation: N/A; putative formula: H-2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_T6:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334016", "EXTRACTSCAN": "12477", "SCANS": "12477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-47497e8a9315e561c635"}, "peaks": [[65.039497, 16.0], [79.957603, 242.0], [91.056, 19.0], [92.027496, 25.0], [93.035301, 36.0], [106.043602, 122.0], [107.051201, 12.0], [108.022797, 18.0], [119.051498, 999.0], [120.054497, 15.0], [121.0308, 198.0], [121.058403, 26.0], [121.0672, 516.0], [137.025406, 12.0], [163.040894, 78.0], [165.056702, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-iso-butyl phthalate (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_27b_NEG:scan:2105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334017", "EXTRACTSCAN": "12478", "SCANS": "12478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-1920000000-0727dc53828e0897e792"}, "peaks": [[57.033501, 12.0], [59.012901, 14.0], [71.049202, 96.0], [75.023003, 50.0], [78.958, 19.0], [79.9562, 45.0], [80.964104, 24.0], [93.033501, 22.0], [96.959, 28.0], [107.049202, 10.0], [111.007599, 18.0], [119.012802, 18.0], [121.028397, 361.0], [131.085495, 13.0], [133.028503, 41.0], [133.101196, 31.0], [134.036301, 126.0], [135.044296, 10.0], [135.080704, 11.0], [147.007797, 155.0], [147.080597, 56.0], [149.023499, 35.0], [149.096298, 168.0], [153.091202, 33.0], [159.080704, 19.0], [165.0186, 237.0], [175.075806, 185.0], [177.0186, 11.0], [177.054794, 12.0], [177.0914, 999.0], [177.127594, 50.0], [178.026093, 13.0], [189.091507, 12.0], [190.997894, 28.0], [193.086395, 85.0], [203.107605, 28.0], [203.142899, 14.0], [219.065704, 31.0], [221.081604, 309.0], [221.117096, 40.0], [221.152603, 20.0], [265.072113, 45.0], [265.109985, 72.0], [265.146301, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-2-carbohydrazide (delta mass: 44.0355 Da; putative annotation: N/A; putative formula: CH4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_B_Caulobacter_sp_URHA0033______Run101:scan:2084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334018", "EXTRACTSCAN": "12479", "SCANS": "12479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-4900000000-e6627e162f71228f168b"}, "peaks": [[50.916698, 17.0], [56.2015, 17.0], [59.651199, 19.0], [62.698101, 15.0], [65.291, 17.0], [65.765503, 20.0], [72.044296, 18.0], [74.0233, 544.0], [78.047501, 26.0], [85.039299, 97.0], [88.039001, 25.0], [90.485298, 20.0], [92.154198, 37.0], [98.059898, 22.0], [103.001801, 24.0], [104.034103, 30.0], [106.616898, 22.0], [116.034103, 999.0], [117.037201, 24.0], [130.065002, 40.0], [144.044693, 22.0], [156.065506, 32.0], [160.058701, 21.0], [173.045105, 38.0], [174.076599, 359.0], [188.092804, 25.0], [218.102997, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 113.9943 Da; putative annotation: N/A; putative formula: C4H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334019", "EXTRACTSCAN": "12480", "SCANS": "12480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900020000-91a713eb5c5975175645"}, "peaks": [[59.0135, 40.0], [71.013702, 25.0], [71.950302, 13.0], [71.954498, 100.0], [87.008904, 15.0], [89.024597, 78.0], [101.0243, 50.0], [112.985802, 999.0], [113.024498, 14.0], [119.035698, 10.0], [143.034897, 10.0], [161.046005, 13.0], [179.056503, 118.0], [221.0672, 54.0], [243.048706, 36.0], [303.059814, 12.0], [503.162598, 259.0], [525.143188, 65.0], [571.148193, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 182.0578 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:1693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334020", "EXTRACTSCAN": "12481", "SCANS": "12481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-8904000000-2de43b424da09a67573b"}, "peaks": [[59.012501, 999.0], [59.6679, 76.0], [62.905899, 82.0], [69.033096, 172.0], [70.558701, 181.0], [70.562202, 94.0], [71.012497, 522.0], [73.028099, 177.0], [75.0075, 245.0], [85.028297, 119.0], [89.023003, 95.0], [95.049103, 104.0], [96.779999, 84.0], [101.023201, 204.0], [111.080002, 204.0], [113.022797, 176.0], [119.661697, 95.0], [121.027702, 108.0], [137.023193, 128.0], [137.059296, 194.0], [142.320602, 78.0], [155.070007, 638.0], [181.048203, 111.0], [183.064804, 178.0], [187.255798, 77.0], [199.060196, 769.0], [227.091904, 123.0], [271.081512, 143.0], [300.024597, 86.0], [300.211212, 100.0], [301.092804, 104.0], [361.114014, 995.0], [361.150085, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 318.0382 Da; putative annotation: N/A; putative formula: C7H16N2O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:4012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334021", "EXTRACTSCAN": "12482", "SCANS": "12482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3910000000-d14061fa3dc4916e453b"}, "peaks": [[44.996201, 25.0], [57.034698, 25.0], [59.010799, 684.0], [71.015099, 50.0], [75.006302, 50.0], [83.013603, 25.0], [85.028297, 25.0], [87.008202, 25.0], [89.020103, 323.0], [95.0103, 25.0], [99.010399, 25.0], [101.021599, 50.0], [105.016899, 13.0], [107.034103, 13.0], [110.680603, 13.0], [111.003197, 225.0], [113.020103, 279.0], [114.9767, 25.0], [119.032402, 104.0], [123.0056, 13.0], [125.022903, 25.0], [131.030106, 157.0], [141.0186, 130.0], [142.9729, 180.0], [147.0242, 13.0], [149.043503, 38.0], [154.974304, 25.0], [156.989304, 999.0], [157.989304, 13.0], [159.024399, 189.0], [161.044006, 126.0], [168.996002, 38.0], [171.007904, 13.0], [172.967102, 13.0], [177.042297, 25.0], [179.052597, 369.0], [187.003296, 25.0], [201.018799, 50.0], [203.024307, 25.0], [208.982605, 185.0], [210.994705, 25.0], [217.008102, 25.0], [220.986603, 25.0], [225.064499, 25.0], [229.018005, 25.0], [238.849304, 25.0], [238.996994, 38.0], [291.073608, 25.0], [334.835785, 25.0], [339.102814, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoisobutyl phthalate (delta mass: 324.1707 Da; putative annotation: N/A; putative formula: C14H29O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_15a_NEG:scan:2716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334022", "EXTRACTSCAN": "12483", "SCANS": "12483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7970000000-6f4a33578ce4e4a5117e"}, "peaks": [[55.2523, 19.0], [57.033501, 42.0], [57.161701, 22.0], [59.012798, 50.0], [59.032001, 22.0], [60.495499, 24.0], [61.355999, 22.0], [67.526802, 20.0], [68.330902, 24.0], [71.049103, 371.0], [72.991898, 72.0], [73.028198, 25.0], [78.917702, 73.0], [78.958, 45.0], [79.956299, 51.0], [80.915497, 42.0], [80.964104, 41.0], [87.0075, 37.0], [90.700897, 22.0], [96.959396, 113.0], [96.968201, 47.0], [97.028297, 24.0], [107.048897, 66.0], [121.028603, 222.0], [123.044296, 41.0], [123.080399, 26.0], [126.903503, 44.0], [132.442795, 25.0], [134.025101, 37.0], [134.036301, 447.0], [135.465195, 24.0], [139.111603, 32.0], [147.007904, 52.0], [149.0961, 113.0], [154.018204, 23.0], [165.018906, 28.0], [177.0914, 177.0], [193.871307, 26.0], [217.123596, 24.0], [220.814804, 87.0], [221.081497, 999.0], [277.140503, 24.0], [413.234406, 27.0], [464.918793, 22.0], [497.157196, 22.0], [545.244507, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 196.0745 Da; putative annotation: N/A; putative formula: C11H16O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01003_149-2:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334023", "EXTRACTSCAN": "12484", "SCANS": "12484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2329000000-a4f899d76f18c995091c"}, "peaks": [[56.7626, 35.0], [59.907902, 144.0], [59.911201, 60.0], [65.431, 40.0], [73.516098, 33.0], [81.901199, 33.0], [96.855499, 38.0], [97.689003, 35.0], [116.999603, 34.0], [119.345596, 35.0], [137.059204, 83.0], [149.095795, 102.0], [163.074905, 83.0], [179.070206, 68.0], [181.086395, 38.0], [207.065994, 54.0], [217.122498, 143.0], [223.097, 42.0], [271.165314, 48.0], [297.148102, 45.0], [314.153412, 57.0], [315.160614, 999.0], [325.14621, 89.0], [329.315186, 37.0], [343.155212, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00117 Harman (delta mass: 44.0716 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:3906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334024", "EXTRACTSCAN": "12485", "SCANS": "12485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-61c6d0427944a5c30ea8"}, "peaks": [[41.994598, 70.0], [42.997799, 60.0], [59.011299, 211.0], [60.101299, 60.0], [61.984402, 282.0], [68.011703, 60.0], [68.995796, 60.0], [74.985397, 60.0], [81.035599, 70.0], [83.0084, 60.0], [87.035797, 60.0], [89.025497, 70.0], [92.017899, 60.0], [99.003799, 141.0], [107.015701, 60.0], [111.015701, 60.0], [112.001099, 60.0], [115.007599, 60.0], [118.041702, 141.0], [118.994904, 141.0], [120.637901, 60.0], [120.985497, 60.0], [122.026497, 60.0], [125.097801, 60.0], [134.052002, 60.0], [134.997498, 70.0], [139.054306, 60.0], [140.0504, 141.0], [145.064102, 60.0], [147.029205, 60.0], [149.012695, 60.0], [162.017807, 60.0], [163.055206, 60.0], [179.030701, 60.0], [180.064606, 282.0], [180.519394, 70.0], [181.069305, 999.0], [181.341705, 60.0], [182.050201, 60.0], [182.594803, 60.0], [184.921005, 60.0], [196.069397, 60.0], [208.980103, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methoxybenzoic acid (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:2404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334025", "EXTRACTSCAN": "12486", "SCANS": "12486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0920000000-cbdfc590440922210320"}, "peaks": [[68.997101, 12.0], [79.054298, 23.0], [81.0336, 31.0], [93.0336, 86.0], [105.033501, 256.0], [107.049301, 176.0], [109.028503, 97.0], [121.028702, 21.0], [123.044197, 327.0], [123.054604, 11.0], [133.028702, 27.0], [135.007996, 148.0], [135.044205, 104.0], [137.023605, 566.0], [148.015198, 29.0], [149.023605, 456.0], [150.031403, 18.0], [151.039307, 478.0], [151.053604, 13.0], [151.075699, 13.0], [153.018494, 21.0], [161.0233, 17.0], [167.034302, 264.0], [177.018906, 62.0], [179.0345, 83.0], [179.071106, 19.0], [179.106705, 47.0], [195.029404, 23.0], [223.024704, 999.0], [223.095703, 48.0], [223.133606, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 46.0031 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:QC3_Hilic_Neg:scan:897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334026", "EXTRACTSCAN": "12487", "SCANS": "12487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-1912010000-eee9ea54a795f3205981"}, "peaks": [[73.028999, 127.0], [76.749496, 86.0], [81.888397, 82.0], [89.023598, 132.0], [101.023903, 281.0], [101.576599, 86.0], [102.709503, 85.0], [112.985001, 164.0], [113.023598, 169.0], [136.249405, 89.0], [139.896393, 89.0], [143.033905, 145.0], [161.044693, 597.0], [161.3284, 92.0], [173.407593, 999.0], [179.054993, 197.0], [186.184799, 82.0], [194.954498, 85.0], [221.065598, 189.0], [241.041397, 99.0], [248.353302, 90.0], [250.690201, 100.0], [270.829315, 105.0], [307.1409, 99.0], [323.096405, 98.0], [341.105713, 109.0], [360.42569, 93.0], [364.838898, 88.0], [383.117798, 322.0], [425.127594, 151.0], [485.181702, 99.0], [503.159698, 326.0], [512.33313, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [M+Oac]- Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 45.9273 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "692.542000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D2_TS_C_Hilic_Neg:scan:5502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334027", "EXTRACTSCAN": "12488", "SCANS": "12488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0002009000-08fa0c16825cb0a136c2"}, "peaks": [[147.309494, 22.0], [173.401901, 24.0], [173.411301, 15.0], [235.2052, 13.0], [237.220993, 44.0], [263.236511, 27.0], [347.329803, 44.0], [349.34549, 16.0], [364.355988, 33.0], [365.339996, 21.0], [366.371796, 13.0], [390.371887, 211.0], [392.387695, 69.0], [406.366486, 21.0], [598.589172, 34.0], [614.58429, 35.0], [616.601074, 42.0], [628.520508, 71.0], [646.534119, 81.0], [646.611023, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 282.097 Da; putative annotation: N/A; putative formula: C4H14N10O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334028", "EXTRACTSCAN": "12489", "SCANS": "12489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-4900000000-54585e59895cfd74eba7"}, "peaks": [[63.2132, 42.0], [68.454498, 46.0], [75.3172, 41.0], [78.489304, 49.0], [79.538803, 42.0], [81.032898, 80.0], [81.962097, 43.0], [83.048798, 98.0], [93.033096, 681.0], [93.038597, 70.0], [107.048897, 999.0], [109.028099, 108.0], [121.028099, 385.0], [149.0457, 594.0], [151.039001, 204.0], [153.163803, 53.0], [261.271515, 46.0], [308.456909, 44.0], [433.195007, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AC000844 Ctrinin hydrate|(1S,3R,4S)-1,6,8-trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid (delta mass: 44.1326 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_icMERS_12HRS_E_LIPID_044_NEG_24April17_Polaroid_HSST-T3-A923:scan:2313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334029", "EXTRACTSCAN": "12490", "SCANS": "12490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015c-0190000000-8d91384b6545df15b704"}, "peaks": [[109.124702, 188.0], [183.183899, 260.0], [223.044403, 214.0], [249.216293, 398.0], [256.028412, 223.0], [265.323914, 653.0], [267.094086, 379.0], [269.098511, 176.0], [284.074005, 435.0], [293.217194, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALLANTOIN (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B12_312:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334030", "EXTRACTSCAN": "12491", "SCANS": "12491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7900000000-4d5f31396ada2fc728f8"}, "peaks": [[55.804699, 26.0], [58.653999, 32.0], [59.013, 491.0], [60.083199, 28.0], [60.638, 35.0], [63.882702, 28.0], [65.5653, 28.0], [71.024498, 86.0], [73.692497, 31.0], [79.956596, 106.0], [87.121002, 32.0], [89.0242, 39.0], [90.848503, 30.0], [91.039597, 58.0], [97.003899, 509.0], [114.030602, 400.0], [124.991096, 70.0], [132.996094, 38.0], [133.028198, 51.0], [140.009705, 92.0], [141.016693, 97.0], [146.307602, 37.0], [148.689606, 39.0], [157.036499, 999.0], [157.049301, 61.0], [165.076401, 42.0], [178.449097, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 505.172 Da; putative annotation: N/A; putative formula: C25H27N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E2_swab_blank:scan:56", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334031", "EXTRACTSCAN": "12492", "SCANS": "12492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9700000000-733f9e02dada6d5a4e19"}, "peaks": [[59.0131, 483.0], [60.016499, 28.0], [61.9879, 999.0], [62.984901, 33.0], [63.9921, 21.0], [69.034103, 18.0], [71.013496, 506.0], [72.0168, 47.0], [73.029099, 506.0], [74.032097, 51.0], [81.034203, 43.0], [83.013397, 128.0], [85.028801, 64.0], [87.008301, 60.0], [89.024002, 465.0], [90.027397, 50.0], [95.013496, 51.0], [97.029198, 283.0], [98.032501, 48.0], [99.0457, 18.0], [101.024101, 775.0], [102.027496, 94.0], [113.0243, 225.0], [114.027702, 34.0], [115.039597, 72.0], [119.0345, 162.0], [120.039001, 19.0], [125.0243, 42.0], [131.034805, 47.0], [143.034607, 133.0], [144.0383, 28.0], [149.0466, 10.0], [161.025101, 26.0], [161.0457, 804.0], [162.048798, 191.0], [179.056793, 327.0], [180.058594, 69.0], [221.065704, 264.0], [222.069794, 90.0], [263.078888, 41.0], [281.088196, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester (delta mass: 43.927 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_98:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334032", "EXTRACTSCAN": "12493", "SCANS": "12493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0019000000-7b8c6ade7aa07bb2e94c"}, "peaks": [[134.991104, 11.0], [177.065002, 26.0], [193.1716, 16.0], [195.965805, 10.0], [213.121704, 13.0], [219.1987, 15.0], [221.099594, 34.0], [247.161194, 100.0], [249.073898, 15.0], [253.091995, 10.0], [259.06189, 16.0], [263.312714, 22.0], [265.026703, 41.0], [273.207703, 38.0], [291.124695, 148.0], [293.008911, 15.0], [309.114594, 221.0], [317.14859, 43.0], [321.127594, 36.0], [322.951202, 17.0], [325.22171, 10.0], [335.101501, 365.0], [351.135498, 42.0], [352.074799, 13.0], [353.19339, 999.0], [361.214996, 29.0], [365.165894, 68.0], [375.177612, 16.0], [379.09201, 878.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 474.2259 Da; putative annotation: N/A; putative formula: C29H35N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098382_n:scan:1311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334033", "EXTRACTSCAN": "12494", "SCANS": "12494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9307404000-0c630518c6d352d00ec1"}, "peaks": [[57.033199, 26.0], [59.010201, 22.0], [59.012402, 277.0], [71.012299, 297.0], [73.027901, 132.0], [75.780998, 20.0], [83.012299, 75.0], [85.027901, 92.0], [87.007202, 45.0], [89.022903, 208.0], [97.028099, 35.0], [99.007301, 100.0], [101.023102, 271.0], [111.007103, 33.0], [113.023102, 76.0], [115.038597, 30.0], [119.032997, 24.0], [125.023003, 39.0], [131.033798, 42.0], [149.044205, 27.0], [179.055695, 42.0], [221.986694, 24.0], [253.180603, 62.0], [299.16629, 28.0], [315.160706, 97.0], [329.175995, 999.0], [352.333008, 30.0], [415.630798, 27.0], [461.2229, 26.0], [491.228607, 525.0], [491.300293, 38.0], [623.271118, 669.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 142.027 Da; putative annotation: N/A; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334034", "EXTRACTSCAN": "12495", "SCANS": "12495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9510000000-0d8ad0be42832e2eb28d"}, "peaks": [[53.592602, 74.0], [57.033501, 80.0], [59.012699, 156.0], [60.5242, 59.0], [69.033401, 123.0], [71.012703, 95.0], [71.794701, 65.0], [72.992203, 84.0], [73.028297, 133.0], [75.007698, 999.0], [81.033302, 172.0], [83.013, 300.0], [85.028198, 134.0], [87.007599, 240.0], [94.131104, 73.0], [95.012497, 94.0], [97.028503, 163.0], [99.007698, 284.0], [101.0233, 292.0], [109.028702, 104.0], [113.023102, 157.0], [125.023499, 266.0], [127.038101, 75.0], [129.018997, 73.0], [139.039597, 87.0], [147.028397, 72.0], [153.018906, 240.0], [157.012207, 67.0], [157.050201, 63.0], [159.029404, 294.0], [167.0336, 85.0], [189.038803, 70.0], [199.114807, 76.0], [211.024399, 74.0], [226.205902, 117.0], [270.959808, 66.0], [275.101013, 67.0], [284.832886, 67.0], [289.555603, 62.0], [293.111511, 73.0], [337.094788, 67.0], [337.135712, 77.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 342.094 Da; putative annotation: 1-O-(3-Hydroxy-4,5-dimethoxybenzoyl)hexopyranose; putative formula: C15H18O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C5:scan:727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334035", "EXTRACTSCAN": "12496", "SCANS": "12496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-3912000000-65d90c0194d458598c46"}, "peaks": [[59.0131, 99.0], [60.7425, 80.0], [63.108898, 86.0], [71.013298, 149.0], [74.779297, 88.0], [85.098099, 80.0], [89.024101, 224.0], [104.016602, 91.0], [125.024696, 155.0], [144.055603, 105.0], [153.055695, 204.0], [160.401306, 86.0], [165.016907, 107.0], [182.0224, 275.0], [183.030106, 257.0], [197.045395, 999.0], [211.061905, 153.0], [219.183594, 85.0], [222.174194, 96.0], [260.124908, 85.0], [315.068909, 123.0], [327.07431, 143.0], [341.087708, 197.0], [366.650085, 107.0], [482.928314, 100.0], [517.13031, 97.0], [528.406921, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 252.0604 Da; putative annotation: Phenyl glucuronide; putative formula: C12H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:2571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334036", "EXTRACTSCAN": "12497", "SCANS": "12497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3906000000-3b2dbe1d8d08f9739fc7"}, "peaks": [[59.013599, 114.0], [59.1264, 46.0], [71.013702, 58.0], [75.008499, 80.0], [85.029297, 190.0], [93.270401, 53.0], [99.008598, 99.0], [103.003601, 100.0], [104.7565, 52.0], [108.954399, 50.0], [113.024399, 999.0], [165.055893, 169.0], [175.024796, 304.0], [183.066406, 77.0], [233.524704, 60.0], [301.054199, 331.0], [359.098511, 722.0], [371.250885, 61.0], [381.081207, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 1026.5384 Da; putative annotation: Jujuboside B; putative formula: C52H82O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1175.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:1727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334037", "EXTRACTSCAN": "12498", "SCANS": "12498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8912000000-9ac1d48834a4287916f5"}, "peaks": [[55.6745, 40.0], [55.863499, 38.0], [57.032902, 43.0], [59.012402, 428.0], [60.9356, 36.0], [61.9249, 42.0], [71.012299, 702.0], [72.925499, 47.0], [72.9916, 47.0], [73.027901, 508.0], [83.0121, 96.0], [85.028, 768.0], [87.007401, 60.0], [87.043404, 41.0], [89.022903, 661.0], [89.549797, 46.0], [90.375099, 46.0], [91.864098, 50.0], [93.2043, 43.0], [95.012497, 46.0], [97.028099, 57.0], [99.007401, 162.0], [101.022903, 999.0], [113.023003, 757.0], [115.038902, 149.0], [125.023201, 48.0], [127.038597, 124.0], [131.0336, 731.0], [143.0336, 331.0], [145.049393, 749.0], [149.044296, 445.0], [161.044495, 76.0], [205.071304, 161.0], [217.070801, 172.0], [233.069, 55.0], [235.081497, 51.0], [249.489197, 44.0], [259.080292, 56.0], [277.092896, 353.0], [295.10379, 58.0], [337.114197, 975.0], [392.749695, 50.0], [408.222809, 42.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 418.2199 Da; putative annotation: 3-Hydroxy-3-methyl-5-oxo-5-(((2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(octan-3-yloxy)tetrahydro-2H-pyran-2-yl)methoxy)pentanoic acid; putative formula: C20H34O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F6_Cucumber:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334038", "EXTRACTSCAN": "12499", "SCANS": "12499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9r-9801030000-fc930496b832aa6a81bb"}, "peaks": [[55.018299, 43.0], [57.033798, 25.0], [59.010101, 18.0], [59.013199, 477.0], [71.0131, 820.0], [71.017502, 13.0], [72.992401, 54.0], [73.024902, 12.0], [73.029099, 269.0], [73.0326, 22.0], [75.008301, 54.0], [79.757103, 12.0], [83.013496, 116.0], [85.028801, 345.0], [85.656197, 12.0], [87.008202, 60.0], [89.024101, 309.0], [95.013298, 79.0], [97.029297, 28.0], [99.008102, 87.0], [101.0243, 953.0], [111.008301, 25.0], [112.985802, 20.0], [113.024597, 449.0], [119.034897, 96.0], [120.935799, 15.0], [125.024101, 59.0], [142.166, 12.0], [143.034698, 83.0], [159.030197, 92.0], [161.024902, 19.0], [161.046097, 341.0], [161.059799, 12.0], [166.026505, 16.0], [166.502304, 12.0], [175.097107, 289.0], [176.101501, 16.0], [179.055298, 52.0], [181.0513, 24.0], [209.156006, 48.0], [221.066696, 18.0], [245.066696, 19.0], [263.080414, 17.0], [285.040497, 18.0], [371.207886, 557.0], [395.581207, 13.0], [417.157593, 16.0], [483.653412, 13.0], [533.257019, 999.0], [572.864075, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(16:1_18:1) - (2-aminoethoxy)[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 60.0172 Da; putative annotation: N/A; putative formula: CH4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "774.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_60.84:scan:1579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334039", "EXTRACTSCAN": "12500", "SCANS": "12500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0090000700-e017565545f885e74577"}, "peaks": [[168.043594, 16.0], [224.065201, 13.0], [225.186005, 34.0], [252.4198, 12.0], [253.216705, 999.0], [279.232697, 11.0], [281.247192, 227.0], [282.250885, 89.0], [313.27771, 12.0], [460.281891, 19.0], [478.291595, 62.0], [700.481506, 12.0], [714.503479, 873.0], [774.531128, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 136.124 Da; putative annotation: N/A; putative formula: C10H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_A15M_Neg_MS2_rep1:scan:2075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334040", "EXTRACTSCAN": "12501", "SCANS": "12501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02dj-0490000000-a8e2f531083816d12011"}, "peaks": [[153.128998, 267.0], [165.1306, 232.0], [169.121201, 225.0], [169.160202, 211.0], [178.122101, 141.0], [181.160507, 106.0], [183.1409, 113.0], [183.783295, 148.0], [192.147598, 120.0], [195.138596, 450.0], [198.067398, 106.0], [198.521606, 56.0], [204.992096, 98.0], [205.156601, 141.0], [207.140305, 281.0], [211.086197, 91.0], [213.128403, 225.0], [213.149002, 450.0], [214.066696, 77.0], [219.176804, 113.0], [221.150696, 141.0], [225.149597, 999.0], [226.095703, 84.0], [226.155701, 169.0], [237.145493, 70.0], [239.160599, 162.0], [240.205399, 63.0], [241.142593, 169.0], [249.149399, 331.0], [258.475586, 56.0], [267.086914, 98.0], [267.157715, 373.0], [270.085114, 106.0], [280.977386, 56.0], [285.180908, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 126.0084 Da; putative annotation: N/A; putative formula: C5H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_41_st2a_Amb_3h_5ul_ddms2:scan:1355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334041", "EXTRACTSCAN": "12502", "SCANS": "12502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9300000000-db382bdb2c9644d1826e"}, "peaks": [[50.7393, 106.0], [51.916401, 90.0], [52.0928, 85.0], [59.012699, 999.0], [61.987202, 465.0], [62.956501, 79.0], [63.2547, 84.0], [71.012703, 752.0], [78.958, 156.0], [80.778297, 97.0], [85.028503, 119.0], [88.708504, 89.0], [88.986801, 200.0], [89.0233, 885.0], [96.9589, 383.0], [96.968498, 141.0], [97.558899, 107.0], [101.023201, 367.0], [102.582802, 98.0], [113.023201, 156.0], [119.033897, 158.0], [128.034103, 101.0], [131.034195, 112.0], [131.081497, 135.0], [132.181702, 96.0], [141.031006, 91.0], [142.020493, 95.0], [149.044601, 536.0], [166.6241, 92.0], [183.336105, 90.0], [200.943207, 93.0], [211.442795, 109.0], [211.986298, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 246.0452 Da; putative annotation: N/A; putative formula: C13H11O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:7002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334042", "EXTRACTSCAN": "12503", "SCANS": "12503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3921000000-aeadd63f7f10832cc522"}, "peaks": [[51.315102, 14.0], [57.978802, 16.0], [58.6292, 16.0], [59.013599, 151.0], [71.013802, 115.0], [71.016998, 19.0], [72.992996, 191.0], [73.029198, 30.0], [75.008698, 20.0], [85.029404, 280.0], [87.009003, 21.0], [89.024399, 139.0], [95.013702, 77.0], [99.008598, 75.0], [101.0243, 73.0], [103.003799, 142.0], [113.016197, 27.0], [113.024399, 999.0], [115.0037, 40.0], [117.018898, 22.0], [129.019394, 58.0], [130.669495, 16.0], [131.034805, 69.0], [133.014297, 74.0], [150.820099, 19.0], [153.071304, 37.0], [157.014603, 50.0], [169.066803, 28.0], [175.024597, 178.0], [183.081802, 42.0], [191.998505, 55.0], [193.009003, 24.0], [193.0354, 818.0], [204.034805, 151.0], [219.057999, 376.0], [236.0242, 124.0], [263.048187, 25.0], [319.219788, 18.0], [367.160614, 25.0], [371.190094, 285.0], [371.243896, 87.0], [439.17981, 25.0], [439.269104, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_12RF6327_NEG:scan:87", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334043", "EXTRACTSCAN": "12504", "SCANS": "12504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070j-5952000000-5f0263d12e69f3d55ea0"}, "peaks": [[59.012501, 265.0], [69.215202, 109.0], [71.012398, 368.0], [72.2892, 103.0], [85.028503, 130.0], [87.0075, 129.0], [89.023201, 690.0], [96.958702, 607.0], [101.023003, 335.0], [105.018097, 682.0], [105.403099, 77.0], [113.0233, 159.0], [119.033699, 406.0], [125.243698, 100.0], [128.034302, 106.0], [136.990005, 116.0], [143.033798, 131.0], [151.038895, 127.0], [161.044098, 469.0], [179.055405, 999.0], [181.049896, 102.0], [191.019196, 262.0], [195.050201, 225.0], [204.051804, 97.0], [204.087006, 152.0], [209.048294, 179.0], [213.040207, 267.0], [221.066101, 731.0], [253.070999, 190.0], [263.076508, 684.0], [296.937897, 104.0], [341.109406, 550.0], [387.090698, 512.0], [387.140015, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 518.3103 Da; putative annotation: N/A; putative formula: C37H43P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334044", "EXTRACTSCAN": "12505", "SCANS": "12505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe1-9610000000-9bc9cbedf17ab11e66ca"}, "peaks": [[58.0047, 24.0], [59.0098, 35.0], [59.0126, 445.0], [71.008797, 33.0], [71.012497, 569.0], [72.991898, 56.0], [76.097801, 22.0], [85.028198, 62.0], [89.023102, 999.0], [101.023102, 118.0], [101.059601, 400.0], [112.984398, 24.0], [113.023201, 214.0], [119.034203, 42.0], [131.033798, 272.0], [149.044403, 552.0], [225.185699, 325.0], [263.114105, 65.0], [277.977905, 22.0], [374.059814, 25.0], [436.180603, 22.0], [471.295807, 220.0], [553.116394, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 17.9993 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_VU-031443872_L_152_NEG_14Oct16_Lola-WCSH8005:scan:88", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334045", "EXTRACTSCAN": "12506", "SCANS": "12506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0249000000-278a00a62f8aab888bc9"}, "peaks": [[87.032303, 40.0], [99.122902, 48.0], [101.160896, 44.0], [113.145203, 53.0], [127.117996, 38.0], [129.079102, 43.0], [143.325302, 40.0], [145.095703, 82.0], [147.096802, 37.0], [155.183701, 39.0], [159.150696, 57.0], [163.179901, 46.0], [171.1306, 47.0], [173.008301, 39.0], [185.194702, 80.0], [187.1707, 119.0], [201.363602, 126.0], [203.327301, 45.0], [207.186798, 36.0], [211.1017, 35.0], [227.248795, 68.0], [231.276505, 40.0], [241.139008, 41.0], [243.127808, 70.0], [245.182404, 63.0], [255.130005, 89.0], [259.113007, 110.0], [270.651489, 35.0], [271.266388, 165.0], [273.170502, 131.0], [277.12439, 45.0], [285.17099, 39.0], [287.095612, 155.0], [293.171814, 88.0], [301.250793, 85.0], [312.471802, 40.0], [313.159912, 195.0], [315.164093, 693.0], [317.191101, 211.0], [329.230591, 72.0], [331.250885, 227.0], [339.203705, 113.0], [343.184601, 80.0], [345.325714, 42.0], [352.211212, 47.0], [353.325012, 51.0], [357.179596, 999.0], [358.18161, 46.0], [374.214203, 58.0], [375.347107, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 492.1493 Da; putative annotation: N/A; putative formula: C21H24N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334046", "EXTRACTSCAN": "12507", "SCANS": "12507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-6940100000-5b48de3d31fa6f4acfc7"}, "peaks": [[57.355499, 352.0], [59.012501, 502.0], [66.1222, 325.0], [70.160599, 313.0], [71.012703, 999.0], [84.306503, 334.0], [89.023102, 911.0], [101.023201, 710.0], [113.023399, 941.0], [125.439102, 390.0], [128.034393, 862.0], [129.801895, 410.0], [131.033905, 599.0], [133.143204, 354.0], [146.449402, 389.0], [175.701996, 344.0], [205.231705, 419.0], [221.066803, 598.0], [263.077087, 768.0], [271.079803, 519.0], [433.134491, 760.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 388.282 Da; putative annotation: N/A; putative formula: C21H40O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:11480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334047", "EXTRACTSCAN": "12508", "SCANS": "12508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-8901200000-972a86984c2391df7971"}, "peaks": [[52.655899, 73.0], [56.366798, 70.0], [59.011902, 69.0], [59.013199, 469.0], [59.1348, 62.0], [61.987701, 92.0], [63.532299, 59.0], [64.230797, 66.0], [65.777, 65.0], [71.013298, 520.0], [72.016602, 95.0], [73.028999, 197.0], [74.886497, 67.0], [75.008301, 76.0], [85.029099, 222.0], [87.008301, 101.0], [89.024101, 990.0], [89.097397, 85.0], [96.0569, 67.0], [101.0242, 999.0], [102.956497, 73.0], [107.181602, 70.0], [113.024399, 491.0], [119.034897, 326.0], [135.665894, 76.0], [141.272995, 80.0], [143.035004, 129.0], [151.3965, 95.0], [158.978699, 151.0], [161.045395, 304.0], [162.033798, 91.0], [169.014206, 205.0], [169.251297, 72.0], [172.515305, 104.0], [179.056198, 192.0], [179.423492, 89.0], [196.304306, 76.0], [254.471695, 93.0], [341.270111, 534.0], [342.273407, 196.0], [405.25119, 144.0], [419.264496, 261.0], [449.276611, 219.0], [465.462585, 96.0], [487.453796, 104.0], [525.655701, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 414.0165 Da; putative annotation: N/A; putative formula: C10H16N4O8P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:10522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334048", "EXTRACTSCAN": "12509", "SCANS": "12509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9643310000-e93ba0d2863a45c64284"}, "peaks": [[52.743301, 213.0], [54.5625, 228.0], [59.013302, 260.0], [71.013298, 309.0], [75.447899, 220.0], [89.0243, 999.0], [91.9132, 278.0], [101.024399, 265.0], [104.486, 241.0], [104.717102, 268.0], [112.985603, 281.0], [113.024498, 345.0], [130.256607, 240.0], [131.035095, 284.0], [203.613693, 223.0], [222.295197, 235.0], [232.321594, 274.0], [257.016113, 276.0], [270.84021, 287.0], [300.44809, 277.0], [327.217285, 343.0], [398.909698, 244.0], [469.020386, 368.0], [493.856598, 292.0], [496.370789, 289.0], [518.092896, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 307.1274 Da; putative annotation: N/A; putative formula: C15H22N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334049", "EXTRACTSCAN": "12510", "SCANS": "12510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rl-3900000000-659efe8305ebeb1783d1"}, "peaks": [[51.059101, 63.0], [59.012901, 318.0], [62.195499, 66.0], [71.012901, 292.0], [85.028503, 86.0], [86.767197, 77.0], [89.023499, 722.0], [93.987, 70.0], [101.023399, 363.0], [113.023399, 216.0], [114.055099, 234.0], [116.0709, 999.0], [119.0345, 102.0], [128.034393, 282.0], [131.0345, 234.0], [132.038193, 92.0], [142.050705, 161.0], [156.694, 70.0], [174.076599, 623.0], [188.092499, 298.0], [191.056, 302.0], [192.059799, 293.0], [199.037796, 91.0], [221.698898, 134.0], [294.08429, 142.0], [294.14801, 107.0], [324.100891, 74.0], [366.054108, 111.0], [456.140594, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-HYDROXY-3-METHYLBENZOIC ACID (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:1031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334050", "EXTRACTSCAN": "12511", "SCANS": "12511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0900000000-5b57096bfd5451e117db"}, "peaks": [[107.050201, 36.0], [108.021599, 14.0], [109.029297, 13.0], [123.045197, 63.0], [136.016495, 999.0], [151.0401, 244.0], [151.075897, 18.0], [163.003693, 34.0], [167.035294, 11.0], [180.0065, 100.0], [195.029999, 683.0], [195.066696, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 214.1006 Da; putative annotation: N/A; putative formula: C7H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334051", "EXTRACTSCAN": "12512", "SCANS": "12512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9800000000-b69e77a419040b2d2994"}, "peaks": [[57.0336, 235.0], [59.012901, 773.0], [69.0336, 298.0], [71.012901, 515.0], [72.992203, 683.0], [73.028503, 999.0], [75.007797, 408.0], [80.915802, 268.0], [81.033798, 215.0], [83.049103, 201.0], [85.028503, 796.0], [87.007797, 532.0], [87.0438, 290.0], [89.023598, 294.0], [95.0495, 207.0], [97.028603, 407.0], [99.008202, 308.0], [99.044403, 336.0], [101.023598, 419.0], [107.049896, 272.0], [111.007698, 306.0], [112.984596, 251.0], [113.023499, 366.0], [113.059502, 277.0], [115.038498, 264.0], [116.927597, 410.0], [121.064796, 215.0], [123.044403, 399.0], [125.059898, 408.0], [125.873199, 225.0], [135.081299, 214.0], [137.046906, 206.0], [137.060104, 294.0], [139.039597, 209.0], [141.056198, 232.0], [151.0401, 244.0], [151.076401, 289.0], [153.055695, 231.0], [153.091995, 203.0], [160.841599, 561.0], [161.061203, 276.0], [162.839005, 358.0], [165.055405, 214.0], [169.0504, 225.0], [225.800003, 229.0], [225.8237, 205.0], [231.103195, 278.0], [487.237213, 350.0], [519.264771, 412.0], [555.250488, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:7 (delta mass: 779.5472 Da; putative annotation: N/A; putative formula: C48H65N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1540.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S05:scan:3293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334052", "EXTRACTSCAN": "12513", "SCANS": "12513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0041000900-d7c99690053be59934d1"}, "peaks": [[140.011902, 33.0], [196.037994, 26.0], [229.196106, 19.0], [253.217499, 350.0], [254.219498, 16.0], [277.217987, 19.0], [279.232788, 49.0], [283.243591, 95.0], [300.966187, 35.0], [327.233704, 165.0], [450.263, 27.0], [736.491394, 36.0], [760.49353, 999.0], [761.496582, 116.0], [786.504211, 15.0], [1540.027832, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 525.5192 Da; putative annotation: N/A; putative formula: C32H67N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.565000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:4975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334053", "EXTRACTSCAN": "12514", "SCANS": "12514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-0c72ed29cd13c3d71d2d"}, "peaks": [[43.018299, 18.0], [59.0121, 14.0], [71.010696, 23.0], [72.013702, 14.0], [73.027397, 56.0], [83.008904, 23.0], [85.0261, 14.0], [87.005997, 14.0], [89.020599, 91.0], [90.023201, 18.0], [91.029999, 14.0], [97.026802, 82.0], [98.030296, 66.0], [99.033302, 14.0], [101.022102, 279.0], [102.024696, 77.0], [103.027901, 38.0], [113.020599, 30.0], [114.025398, 18.0], [115.039101, 23.0], [116.040604, 14.0], [119.031403, 69.0], [143.030701, 149.0], [144.035904, 67.0], [145.037796, 23.0], [161.042999, 999.0], [162.045105, 457.0], [163.048401, 273.0], [164.0495, 111.0], [179.053406, 355.0], [180.059006, 272.0], [181.059906, 164.0], [182.063507, 46.0], [263.072815, 60.0], [264.07901, 41.0], [265.078003, 32.0], [266.088013, 18.0], [281.086914, 14.0], [282.093903, 14.0], [341.110413, 50.0], [342.107788, 31.0], [343.109314, 37.0], [344.114899, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 317.1295 Da; putative annotation: N/A; putative formula: C6H19N7O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334054", "EXTRACTSCAN": "12515", "SCANS": "12515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1963100000-dcb2dc2a9f7675bc7e3a"}, "peaks": [[63.689499, 63.0], [71.015297, 63.0], [73.024902, 63.0], [97.025299, 74.0], [98.999603, 63.0], [101.023399, 221.0], [113.0205, 74.0], [119.031303, 63.0], [141.015701, 63.0], [143.033905, 147.0], [143.986801, 63.0], [152.990295, 63.0], [161.044601, 999.0], [161.542496, 63.0], [163.161301, 63.0], [171.004807, 221.0], [172.005997, 74.0], [179.062607, 221.0], [185.025894, 74.0], [197.010696, 63.0], [221.064606, 63.0], [234.9888, 63.0], [239.099899, 63.0], [240.571198, 63.0], [242.075394, 871.0], [242.613602, 63.0], [243.0867, 63.0], [249.626801, 63.0], [253.011093, 147.0], [263.081604, 74.0], [267.003204, 74.0], [279.012299, 74.0], [281.081909, 74.0], [316.114685, 368.0], [341.117798, 221.0], [357.142914, 63.0], [358.139496, 74.0], [364.993896, 74.0], [379.0289, 63.0], [400.926788, 63.0], [418.140808, 74.0], [436.15979, 63.0], [443.128815, 63.0], [450.096405, 74.0], [478.184387, 63.0], [479.106812, 63.0], [493.108795, 74.0], [531.962708, 74.0], [543.974304, 63.0], [598.246582, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 326.1726 Da; putative annotation: N/A; putative formula: C17H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334055", "EXTRACTSCAN": "12516", "SCANS": "12516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-5910100000-7d64ba84649cf268c656"}, "peaks": [[51.701401, 102.0], [59.0131, 502.0], [62.808701, 97.0], [71.013199, 243.0], [73.0289, 202.0], [74.035103, 97.0], [78.562103, 113.0], [79.0914, 116.0], [85.029198, 100.0], [88.585197, 102.0], [89.023903, 722.0], [91.912498, 252.0], [101.024101, 999.0], [103.0401, 360.0], [113.024597, 147.0], [117.582703, 103.0], [119.034897, 262.0], [120.314201, 106.0], [121.128304, 111.0], [121.401901, 130.0], [121.493797, 110.0], [125.024101, 179.0], [131.034897, 191.0], [140.844101, 105.0], [143.035202, 159.0], [163.061295, 841.0], [169.014404, 196.0], [174.956299, 348.0], [182.021393, 126.0], [183.029907, 117.0], [201.779099, 119.0], [205.072296, 339.0], [207.6604, 114.0], [222.0448, 122.0], [304.915405, 151.0], [348.638885, 116.0], [370.709991, 114.0], [442.154785, 134.0], [461.240112, 148.0], [467.009491, 139.0], [473.214386, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 60.0201 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334056", "EXTRACTSCAN": "12517", "SCANS": "12517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9800000000-e989896b6ee6d35b8db6"}, "peaks": [[55.017399, 35.0], [57.0331, 29.0], [58.004398, 32.0], [59.012501, 704.0], [59.016998, 14.0], [61.986698, 38.0], [71.012398, 169.0], [72.991699, 47.0], [73.0242, 11.0], [73.028, 125.0], [78.957397, 13.0], [83.012398, 81.0], [85.028, 195.0], [87.007301, 22.0], [91.797096, 21.0], [91.803101, 15.0], [96.958702, 41.0], [99.007401, 75.0], [101.023003, 373.0], [113.022797, 38.0], [146.861496, 14.0], [146.968704, 13.0], [147.859497, 18.0], [154.905304, 20.0], [156.9021, 23.0], [158.845505, 999.0], [158.856003, 14.0], [159.026199, 10.0], [162.837799, 37.0], [168.066406, 10.0], [192.847, 14.0], [192.870499, 21.0], [193.070694, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 666.3154 Da; putative annotation: N/A; putative formula: C36H46N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334057", "EXTRACTSCAN": "12518", "SCANS": "12518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9701000010-81c7a494a60d59e9ab6a"}, "peaks": [[60.599701, 138.0], [62.976898, 128.0], [62.982498, 103.0], [63.0191, 116.0], [64.6185, 114.0], [65.573196, 114.0], [65.638603, 108.0], [65.650803, 91.0], [71.012802, 621.0], [72.992104, 700.0], [73.028503, 134.0], [75.007797, 379.0], [76.728897, 110.0], [78.291801, 105.0], [81.402603, 109.0], [85.028503, 422.0], [87.007896, 172.0], [89.023499, 203.0], [95.012901, 145.0], [99.007896, 290.0], [101.023399, 152.0], [103.0028, 187.0], [103.077797, 108.0], [103.081398, 147.0], [103.919601, 128.0], [111.430099, 115.0], [113.023499, 999.0], [115.194, 130.0], [132.3992, 110.0], [133.013596, 201.0], [134.223404, 116.0], [154.9953, 207.0], [171.945099, 246.0], [175.024902, 101.0], [186.932602, 136.0], [193.035095, 585.0], [245.947906, 215.0], [303.494598, 191.0], [303.513794, 257.0], [351.644989, 105.0], [360.773712, 112.0], [362.958313, 112.0], [378.082092, 115.0], [415.826813, 124.0], [535.00061, 105.0], [601.901794, 115.0], [632.404724, 117.0], [662.864319, 137.0], [845.424622, 132.0], [859.366211, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 188.0942 Da; putative annotation: N/A; putative formula: C11H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample6_1295_SN_500MLNEG:scan:2549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334058", "EXTRACTSCAN": "12519", "SCANS": "12519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-1900000000-40a4b7e21e818bda67b6"}, "peaks": [[57.033401, 12.0], [59.012798, 11.0], [73.028603, 10.0], [81.033401, 37.0], [83.049202, 209.0], [85.028397, 83.0], [99.044197, 46.0], [109.028503, 118.0], [111.007004, 11.0], [125.023201, 44.0], [127.039101, 999.0], [153.0186, 44.0], [169.013596, 37.0], [171.029205, 683.0], [205.097305, 10.0], [207.1138, 12.0], [223.6521, 11.0], [289.144592, 17.0], [289.181488, 20.0], [315.163605, 14.0], [333.133209, 14.0], [333.170685, 36.0], [377.1203, 22.0], [377.165314, 54.0], [377.205597, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 522.1357 Da; putative annotation: N/A; putative formula: C29H30O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC93:scan:383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334059", "EXTRACTSCAN": "12520", "SCANS": "12520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6975010040-2b577c3348cfcc5c0b13"}, "peaks": [[71.012299, 619.0], [75.510803, 40.0], [85.028, 55.0], [87.007599, 44.0], [89.022797, 686.0], [90.583, 43.0], [90.705803, 36.0], [91.906601, 49.0], [93.569298, 38.0], [101.022903, 591.0], [104.6138, 39.0], [113.022903, 478.0], [119.033501, 247.0], [119.783302, 38.0], [123.039001, 42.0], [125.023399, 77.0], [131.033005, 60.0], [143.033401, 151.0], [161.044998, 154.0], [174.483597, 38.0], [179.055099, 264.0], [221.066605, 999.0], [223.121201, 41.0], [249.0616, 816.0], [263.076111, 52.0], [323.098785, 775.0], [341.109009, 380.0], [383.119385, 281.0], [411.112213, 47.0], [485.152405, 87.0], [503.162903, 190.0], [547.986877, 47.0], [583.007812, 45.0], [827.269897, 434.0], [863.24231, 703.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Decyl beta-D-glucopyranoside (delta mass: 27.0106 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334060", "EXTRACTSCAN": "12521", "SCANS": "12521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lk9-9603000000-b7902917a5ca46cbec3d"}, "peaks": [[51.2174, 12.0], [55.0182, 87.0], [57.033798, 43.0], [59.010201, 27.0], [59.013199, 649.0], [66.708603, 13.0], [66.909401, 12.0], [71.013397, 472.0], [72.992599, 14.0], [73.029099, 233.0], [83.013496, 127.0], [85.029297, 285.0], [86.000504, 33.0], [87.008499, 35.0], [89.0243, 110.0], [95.013496, 33.0], [99.008797, 108.0], [100.944702, 15.0], [101.024399, 874.0], [101.031197, 31.0], [101.034302, 20.0], [113.017303, 24.0], [113.024597, 229.0], [119.034698, 25.0], [129.020096, 15.0], [143.034698, 17.0], [150.410995, 14.0], [159.029602, 43.0], [161.045395, 210.0], [166.236099, 14.0], [183.175797, 14.0], [227.781906, 15.0], [272.370789, 15.0], [319.212494, 999.0], [336.258911, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 386.1366 Da; putative annotation: N/A; putative formula: C21H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334061", "EXTRACTSCAN": "12522", "SCANS": "12522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-9833030000-f593d3d7e9dd68588f9c"}, "peaks": [[54.3866, 131.0], [56.9352, 116.0], [57.033401, 129.0], [59.012699, 450.0], [62.9147, 144.0], [71.012901, 165.0], [71.8041, 124.0], [72.3508, 136.0], [73.028397, 218.0], [77.681503, 120.0], [83.012497, 118.0], [83.414902, 136.0], [84.901901, 136.0], [88.025803, 168.0], [89.023201, 378.0], [89.7967, 107.0], [95.818398, 158.0], [101.0233, 699.0], [106.501503, 112.0], [113.023201, 288.0], [119.0336, 175.0], [120.815598, 133.0], [122.166901, 140.0], [127.667099, 132.0], [143.033905, 217.0], [150.684601, 132.0], [161.044403, 322.0], [175.887497, 169.0], [176.925797, 120.0], [207.852997, 165.0], [218.283203, 314.0], [247.883102, 136.0], [271.154999, 419.0], [289.833099, 180.0], [303.504486, 229.0], [310.956207, 132.0], [327.124115, 301.0], [339.122986, 155.0], [373.185913, 308.0], [373.874512, 156.0], [418.062805, 159.0], [501.677185, 137.0], [519.244019, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 196.1582 Da; putative annotation: N/A; putative formula: C11H20N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_21:scan:2673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334062", "EXTRACTSCAN": "12523", "SCANS": "12523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001m-0988000000-eed87792372d2b627c96"}, "peaks": [[113.092499, 132.0], [121.141098, 46.0], [126.880302, 39.0], [131.195099, 35.0], [134.916901, 400.0], [136.014206, 35.0], [136.912994, 36.0], [140.929199, 311.0], [148.835495, 44.0], [152.927994, 79.0], [160.975098, 46.0], [165.030807, 196.0], [175.115601, 32.0], [179.164597, 87.0], [181.065903, 853.0], [187.281601, 31.0], [191.291107, 74.0], [196.977005, 85.0], [205.082794, 90.0], [209.186295, 44.0], [210.088394, 27.0], [217.103699, 279.0], [223.065002, 156.0], [227.133499, 40.0], [229.252594, 31.0], [235.087601, 97.0], [240.979294, 63.0], [243.248596, 67.0], [256.910889, 31.0], [269.197113, 46.0], [279.267303, 108.0], [281.176514, 39.0], [282.849213, 44.0], [283.367096, 33.0], [285.258514, 141.0], [297.196198, 999.0], [303.342987, 84.0], [305.187988, 47.0], [308.884796, 105.0], [313.364014, 41.0], [315.179596, 120.0], [323.216705, 120.0], [331.172089, 256.0], [333.110901, 113.0], [341.317993, 698.0], [344.785889, 28.0], [345.346405, 133.0], [359.219208, 673.0], [376.409485, 78.0], [377.007202, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 72.0576 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_C8_706:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334063", "EXTRACTSCAN": "12524", "SCANS": "12524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-0dd150a01c8b832f0be8"}, "peaks": [[53.098301, 30.0], [55.017899, 53.0], [55.105, 30.0], [59.012901, 999.0], [63.279099, 31.0], [71.012901, 341.0], [73.028702, 149.0], [73.336899, 27.0], [83.013298, 54.0], [85.0289, 177.0], [87.570503, 31.0], [89.023697, 228.0], [98.971397, 47.0], [101.024002, 300.0], [113.024101, 179.0], [119.035202, 38.0], [148.628998, 31.0], [159.030106, 34.0], [161.045197, 206.0], [191.092499, 134.0], [227.134903, 29.0], [251.113205, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 341.1107 Da; putative annotation: N/A; putative formula: C15H19NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_B12:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334064", "EXTRACTSCAN": "12525", "SCANS": "12525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9530000000-2fbe49806826f007f911"}, "peaks": [[50.185799, 110.0], [52.9869, 120.0], [55.741501, 117.0], [59.013, 437.0], [68.733498, 137.0], [71.013298, 487.0], [83.523003, 167.0], [85.028999, 152.0], [89.0242, 999.0], [99.008698, 183.0], [113.0242, 229.0], [114.573402, 169.0], [125.024399, 342.0], [128.2854, 158.0], [161.045502, 202.0], [168.042801, 241.0], [173.4823, 149.0], [183.064896, 156.0], [185.208603, 156.0], [233.066803, 528.0], [293.089203, 454.0], [382.347687, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Malformin A1 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:2256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334065", "EXTRACTSCAN": "12526", "SCANS": "12526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0911320000-434be66517a5c232d060"}, "peaks": [[64.950996, 31.0], [71.989899, 35.0], [73.9692, 26.0], [74.005501, 53.0], [85.039398, 44.0], [90.966797, 46.0], [100.021103, 236.0], [109.039299, 141.0], [111.0186, 29.0], [111.055, 61.0], [126.000603, 324.0], [128.015594, 26.0], [139.050201, 42.0], [139.086899, 46.0], [140.070801, 28.0], [141.065704, 999.0], [143.0271, 415.0], [155.081894, 137.0], [167.081406, 56.0], [181.096893, 118.0], [184.1082, 44.0], [185.0746, 106.0], [191.081894, 29.0], [207.057205, 32.0], [208.108597, 73.0], [210.088394, 95.0], [211.144699, 63.0], [212.102798, 28.0], [222.123993, 58.0], [230.002396, 25.0], [233.165207, 48.0], [242.186707, 26.0], [251.114594, 35.0], [253.129593, 47.0], [254.150497, 31.0], [263.212494, 35.0], [268.167206, 26.0], [304.200287, 26.0], [306.218109, 25.0], [322.213806, 26.0], [350.208313, 28.0], [367.234802, 464.0], [389.217102, 41.0], [451.238312, 348.0], [460.256012, 218.0], [462.273987, 207.0], [494.24411, 363.0], [516.224976, 41.0], [528.231873, 619.0], [550.213928, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 62.9952 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334066", "EXTRACTSCAN": "12527", "SCANS": "12527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5900000000-011f2c46dfbd58932d3e"}, "peaks": [[59.012402, 48.0], [61.9869, 334.0], [69.148102, 21.0], [71.012398, 102.0], [72.987099, 25.0], [72.9916, 29.0], [73.027603, 28.0], [75.007301, 43.0], [85.028099, 109.0], [88.614304, 19.0], [89.023201, 74.0], [92.177803, 100.0], [101.023201, 60.0], [101.847198, 24.0], [102.520203, 22.0], [113.023003, 40.0], [115.720299, 24.0], [117.710098, 23.0], [168.303101, 26.0], [181.071106, 51.0], [191.037704, 31.0], [191.055298, 999.0], [192.059692, 112.0], [193.058594, 32.0], [193.931595, 28.0], [253.0923, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 57.958 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334067", "EXTRACTSCAN": "12528", "SCANS": "12528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9610000000-41988272e8f9d928b759"}, "peaks": [[59.012501, 500.0], [71.012299, 218.0], [75.007301, 368.0], [80.476303, 67.0], [81.5504, 60.0], [82.370201, 69.0], [85.028, 941.0], [85.0327, 121.0], [87.007202, 181.0], [87.432602, 67.0], [89.023003, 176.0], [95.012398, 223.0], [99.007301, 271.0], [107.048897, 979.0], [113.023003, 999.0], [117.017998, 217.0], [175.024597, 92.0], [198.964401, 69.0], [245.076904, 236.0], [283.082703, 381.0], [341.039215, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 130.042 Da; putative annotation: N/A; putative formula: C9H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:9885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334068", "EXTRACTSCAN": "12529", "SCANS": "12529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2930000000-852b7b8930a5f3c2afe3"}, "peaks": [[50.291801, 50.0], [55.865002, 58.0], [61.8255, 69.0], [66.942101, 62.0], [67.068497, 54.0], [70.0439, 63.0], [73.484001, 59.0], [84.155701, 69.0], [99.3368, 74.0], [112.720901, 72.0], [113.4701, 62.0], [123.008904, 95.0], [125.024399, 253.0], [126.027603, 91.0], [142.360703, 71.0], [169.014206, 999.0], [170.017502, 130.0], [180.042694, 129.0], [187.952499, 59.0], [190.419998, 77.0], [191.034698, 67.0], [195.066406, 299.0], [206.757904, 68.0], [211.024597, 180.0], [225.076904, 117.0], [243.333801, 99.0], [271.045593, 242.0], [281.068512, 79.0], [295.045898, 89.0], [313.056488, 115.0], [335.233093, 74.0], [465.067108, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coelonin (delta mass: 15.0056 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_74:scan:2699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334069", "EXTRACTSCAN": "12530", "SCANS": "12530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-0390000000-bae042036efc17909076"}, "peaks": [[50.0886, 92.0], [50.091, 121.0], [76.436096, 49.0], [81.046097, 59.0], [109.029297, 319.0], [116.928001, 98.0], [149.400208, 54.0], [153.022507, 76.0], [167.963303, 218.0], [178.247604, 115.0], [183.953995, 213.0], [185.087799, 119.0], [191.075394, 54.0], [197.072693, 63.0], [197.093094, 57.0], [198.055298, 180.0], [211.940506, 232.0], [211.966003, 149.0], [213.0737, 220.0], [213.098602, 155.0], [219.830093, 283.0], [219.858093, 315.0], [223.998795, 56.0], [230.687302, 49.0], [240.071503, 57.0], [241.0466, 170.0], [241.077698, 897.0], [256.097504, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380727-01_C23H32O6_(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid (delta mass: 530.2504 Da; putative annotation: N/A; putative formula: C34H34N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_GA12_01_8209:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334070", "EXTRACTSCAN": "12531", "SCANS": "12531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-0390200000-68001c5d99a4712da389"}, "peaks": [[91.9842, 17.0], [93.071098, 57.0], [114.748398, 21.0], [121.0644, 14.0], [137.060196, 705.0], [138.061996, 89.0], [147.0784, 111.0], [165.090103, 13.0], [175.106796, 18.0], [177.128906, 14.0], [179.141907, 14.0], [187.113297, 52.0], [188.138397, 19.0], [189.126099, 13.0], [193.013901, 13.0], [201.124298, 60.0], [202.841995, 14.0], [203.143799, 580.0], [204.114899, 20.0], [204.1465, 42.0], [205.123993, 261.0], [207.016098, 43.0], [207.140198, 149.0], [219.136597, 20.0], [220.023499, 109.0], [220.0867, 16.0], [220.110001, 94.0], [221.1548, 317.0], [222.116592, 23.0], [239.009796, 33.0], [247.137894, 43.0], [262.467712, 12.0], [265.144714, 999.0], [266.14679, 77.0], [279.039703, 15.0], [281.001312, 17.0], [323.024414, 21.0], [385.20639, 25.0], [397.986511, 15.0], [402.976013, 18.0], [403.212402, 631.0], [404.218597, 73.0], [417.185608, 17.0], [443.983093, 15.0], [447.023285, 14.0], [486.993195, 14.0], [496.1297, 17.0], [504.991486, 15.0], [546.255676, 14.0], [595.002075, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sibiricose A3 (delta mass: 334.0535 Da; putative annotation: N/A; putative formula: C12H14O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8315:scan:346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334071", "EXTRACTSCAN": "12532", "SCANS": "12532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001c-0951607100-9ccd5c7313b518bfffb5"}, "peaks": [[93.032303, 136.0], [113.0242, 61.0], [137.022202, 999.0], [179.037292, 92.0], [190.028503, 114.0], [205.052994, 91.0], [239.052002, 469.0], [281.057709, 66.0], [282.070404, 132.0], [307.98291, 50.0], [326.241913, 225.0], [422.144501, 143.0], [443.116699, 782.0], [662.770081, 125.0], [681.204102, 814.0], [681.275879, 63.0], [682.225403, 67.0], [726.187378, 73.0], [747.207214, 118.0], [794.086975, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 388.211 Da; putative annotation: N/A; putative formula: C20H28N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334072", "EXTRACTSCAN": "12533", "SCANS": "12533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9600400000-b1729bdcc16c344f9e77"}, "peaks": [[53.605499, 22.0], [57.034302, 25.0], [59.013901, 999.0], [59.016899, 37.0], [60.950199, 23.0], [68.608498, 25.0], [71.013802, 247.0], [73.029503, 59.0], [85.029404, 95.0], [89.024498, 150.0], [100.934303, 30.0], [101.024399, 156.0], [113.024597, 100.0], [117.035202, 38.0], [119.0345, 44.0], [120.221298, 27.0], [139.112595, 164.0], [145.029907, 61.0], [165.092499, 113.0], [181.123795, 113.0], [183.102493, 388.0], [200.764099, 36.0], [243.125, 36.0], [251.113907, 43.0], [413.217407, 423.0], [443.018707, 34.0], [459.226288, 93.0], [477.234985, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sulfisomidin (delta mass: 367.9802 Da; putative annotation: N/A; putative formula: C12H17O3PS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:QC-Mix_NEG_1:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334073", "EXTRACTSCAN": "12534", "SCANS": "12534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-5b5668f4c306215c12c8"}, "peaks": [[69.267601, 13.0], [69.2714, 12.0], [106.040497, 17.0], [121.063698, 15.0], [122.071404, 19.0], [196.018707, 10.0], [213.113098, 26.0], [221.785004, 11.0], [236.049606, 14.0], [277.076599, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2-hydroxy-4,7,7-trimethyl-5-bicyclo[2.2.1]heptanyl)oxy]oxane-3,4,5-triol (delta mass: 43.006 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C1:scan:824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334074", "EXTRACTSCAN": "12535", "SCANS": "12535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9802500000-26292c582e378559f240"}, "peaks": [[54.595798, 22.0], [59.013199, 240.0], [63.730202, 24.0], [71.009598, 36.0], [71.013397, 521.0], [72.993103, 19.0], [73.029099, 238.0], [84.855797, 19.0], [85.028999, 168.0], [89.0242, 257.0], [91.942902, 25.0], [95.013702, 30.0], [97.029602, 32.0], [99.008698, 103.0], [101.024498, 555.0], [109.318703, 25.0], [113.024597, 247.0], [115.040001, 37.0], [119.0355, 36.0], [125.0243, 63.0], [131.035004, 52.0], [143.0354, 63.0], [159.030197, 74.0], [161.045502, 458.0], [233.0681, 30.0], [261.804993, 24.0], [326.112488, 47.0], [327.144806, 26.0], [331.176392, 311.0], [376.320709, 27.0], [463.218811, 999.0], [473.640411, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 368.1244 Da; putative annotation: N/A; putative formula: C18H12N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334075", "EXTRACTSCAN": "12536", "SCANS": "12536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0839000000-fa111cb3343463ddfa3f"}, "peaks": [[57.033199, 45.0], [121.028397, 79.0], [165.054901, 534.0], [166.058807, 14.0], [179.070694, 331.0], [187.036804, 56.0], [201.052902, 318.0], [219.027405, 65.0], [233.043396, 12.0], [345.135712, 23.0], [367.116608, 999.0], [368.119598, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltyramine (delta mass: 101.995 Da; putative annotation: N/A; putative formula: C3H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:31_OS1_M_SAMPLE_Env_C7_Neg:scan:2073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334076", "EXTRACTSCAN": "12537", "SCANS": "12537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2920000000-00b675bccd52900f77b3"}, "peaks": [[72.9916, 54.0], [82.028397, 18.0], [84.007301, 24.0], [87.368103, 16.0], [88.002998, 15.0], [88.986603, 36.0], [98.023399, 350.0], [99.378403, 15.0], [100.002403, 31.0], [102.054497, 27.0], [106.040604, 34.0], [109.0401, 17.0], [111.031403, 20.0], [112.039398, 29.0], [115.986603, 21.0], [119.048798, 81.0], [128.033707, 31.0], [136.0755, 18.0], [138.417603, 15.0], [163.039093, 111.0], [164.067703, 17.0], [178.086304, 999.0], [180.065598, 378.0], [198.131805, 29.0], [200.070404, 81.0], [218.082001, 85.0], [236.0457, 131.0], [242.121796, 65.0], [262.07251, 132.0], [280.131012, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 444.3609 Da; putative annotation: N/A; putative formula: C22H48N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_H5:scan:2009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334077", "EXTRACTSCAN": "12538", "SCANS": "12538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9300400000-3612ed4386e047fbd4cb"}, "peaks": [[59.0131, 583.0], [66.360298, 177.0], [71.013397, 370.0], [73.797997, 172.0], [74.373802, 167.0], [85.020897, 184.0], [85.215103, 176.0], [89.0242, 849.0], [101.024002, 244.0], [108.392197, 192.0], [109.531403, 159.0], [119.035103, 297.0], [133.244003, 206.0], [385.411102, 233.0], [443.353912, 999.0], [467.870514, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 67.9975 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_RC2_01_8476:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334078", "EXTRACTSCAN": "12539", "SCANS": "12539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0923070000-d0a710ba311de117afd2"}, "peaks": [[101.025703, 84.0], [112.018303, 104.0], [127.0401, 879.0], [162.057404, 200.0], [179.072693, 57.0], [204.079407, 142.0], [213.056, 70.0], [272.096313, 107.0], [300.091095, 93.0], [332.116211, 156.0], [354.103302, 183.0], [355.108093, 59.0], [370.127289, 55.0], [402.154785, 92.0], [564.213806, 999.0], [565.207275, 39.0], [568.16272, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 500.3094 Da; putative annotation: N/A; putative formula: C25H44N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_RG5_01_8293:scan:428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334079", "EXTRACTSCAN": "12540", "SCANS": "12540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900005000-fbbb550322710eda0160"}, "peaks": [[89.023201, 14.0], [103.0056, 16.0], [113.0233, 93.0], [131.034195, 37.0], [133.013397, 41.0], [140.994797, 18.0], [161.007904, 15.0], [163.024994, 53.0], [175.0233, 11.0], [193.034897, 999.0], [517.313416, 57.0], [693.348328, 804.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 84.0494 Da; putative annotation: N/A; putative formula: C5H9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Da.gl._1-D,4_01_16788:scan:532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334080", "EXTRACTSCAN": "12541", "SCANS": "12541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0191000000-ca4b9c593b72c0da99b0"}, "peaks": [[71.732903, 66.0], [98.249001, 64.0], [102.870499, 76.0], [109.0569, 57.0], [118.024902, 59.0], [118.714302, 74.0], [128.059097, 55.0], [139.079498, 66.0], [144.072906, 89.0], [165.056396, 76.0], [186.157303, 93.0], [199.099792, 64.0], [200.997604, 68.0], [208.054703, 68.0], [210.493805, 64.0], [212.141495, 315.0], [213.132904, 116.0], [215.000702, 64.0], [215.064697, 59.0], [218.063797, 78.0], [227.077698, 83.0], [230.142303, 127.0], [230.207901, 118.0], [233.047699, 89.0], [238.147598, 87.0], [239.290298, 61.0], [240.138107, 385.0], [240.9897, 87.0], [241.126007, 97.0], [243.126205, 82.0], [251.135101, 83.0], [253.029999, 61.0], [254.491699, 87.0], [258.015808, 63.0], [258.148895, 999.0], [259.18161, 106.0], [261.110413, 59.0], [263.031586, 142.0], [264.115906, 72.0], [277.784393, 59.0], [281.113708, 57.0], [283.020813, 70.0], [284.126587, 351.0], [298.068787, 68.0], [320.115692, 61.0], [324.192902, 123.0], [326.014801, 70.0], [340.06781, 74.0], [340.189087, 121.0], [358.206787, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 294.0948 Da; putative annotation: N/A; putative formula: C11H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F4_Cucumber:scan:1561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334081", "EXTRACTSCAN": "12542", "SCANS": "12542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-5519305000-7e91db148a4eae86e6ea"}, "peaks": [[59.013199, 105.0], [61.987499, 16.0], [68.995003, 11.0], [69.034103, 11.0], [71.0131, 129.0], [72.9925, 14.0], [73.029198, 56.0], [83.013603, 14.0], [85.0289, 44.0], [87.008301, 15.0], [89.0242, 47.0], [93.033798, 53.0], [97.029404, 50.0], [99.0084, 31.0], [99.044899, 10.0], [101.0242, 63.0], [108.0215, 41.0], [111.009598, 13.0], [111.081703, 25.0], [112.985603, 76.0], [113.024696, 36.0], [121.066101, 10.0], [122.037201, 26.0], [123.044701, 12.0], [135.046204, 11.0], [136.017395, 11.0], [137.024597, 135.0], [155.072906, 32.0], [179.0345, 105.0], [183.066895, 10.0], [191.108597, 14.0], [197.047195, 12.0], [225.093201, 34.0], [239.059097, 45.0], [297.148895, 63.0], [300.026886, 10.0], [309.116089, 10.0], [315.160614, 999.0], [357.170685, 11.0], [477.20871, 348.0], [609.263428, 683.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 57.9601 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B1:scan:5295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334082", "EXTRACTSCAN": "12543", "SCANS": "12543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-4490000000-9f4af008bd8912baeabb"}, "peaks": [[55.869499, 16.0], [57.035, 22.0], [59.014198, 36.0], [69.034897, 182.0], [71.050598, 410.0], [74.962303, 312.0], [78.919197, 258.0], [80.917198, 182.0], [83.050201, 25.0], [94.864601, 18.0], [104.103302, 18.0], [121.030098, 128.0], [123.080902, 22.0], [131.025101, 576.0], [134.038406, 77.0], [135.045898, 19.0], [136.649002, 17.0], [147.009598, 48.0], [147.082199, 28.0], [149.098206, 130.0], [162.723602, 19.0], [177.092804, 181.0], [177.733398, 20.0], [178.9897, 37.0], [189.129303, 24.0], [191.144897, 50.0], [191.996399, 32.0], [217.124695, 36.0], [217.159897, 39.0], [221.054398, 24.0], [221.062698, 19.0], [221.082901, 999.0], [221.110992, 31.0], [235.135895, 79.0], [235.171402, 122.0], [242.794693, 30.0], [246.881393, 25.0], [261.151215, 19.0], [278.850189, 487.0], [278.909698, 33.0], [279.040314, 75.0], [279.08551, 49.0], [279.12561, 217.0], [279.161987, 424.0], [279.197388, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 572.1879 Da; putative annotation: N/A; putative formula: C34H36O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:1281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334083", "EXTRACTSCAN": "12544", "SCANS": "12544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-0709000000-e001841b4e19c2db120a"}, "peaks": [[59.012199, 57.0], [71.012299, 51.0], [80.304901, 23.0], [83.012299, 29.0], [87.9077, 31.0], [94.834198, 28.0], [96.959099, 30.0], [96.991997, 27.0], [101.0233, 34.0], [113.0233, 52.0], [123.0075, 38.0], [124.0158, 30.0], [133.127808, 25.0], [137.023499, 65.0], [138.031006, 73.0], [153.054794, 164.0], [157.088394, 30.0], [165.054993, 35.0], [175.037903, 26.0], [181.013306, 124.0], [181.049896, 44.0], [182.021103, 188.0], [182.411194, 25.0], [183.029205, 155.0], [195.066803, 46.0], [196.036896, 44.0], [197.044907, 999.0], [223.095306, 88.0], [261.513092, 24.0], [299.094513, 32.0], [311.09259, 73.0], [314.116302, 283.0], [315.125305, 92.0], [317.102814, 62.0], [326.065613, 98.0], [326.116394, 240.0], [327.071808, 48.0], [328.133301, 32.0], [329.139709, 758.0], [340.913208, 27.0], [341.045807, 39.0], [341.088501, 751.0], [341.139709, 297.0], [409.319885, 27.0], [458.464111, 29.0], [489.048004, 27.0], [679.206787, 30.0], [701.244324, 236.0], [765.826477, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PHENYLACETIC ACID (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C7:scan:605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334084", "EXTRACTSCAN": "12545", "SCANS": "12545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-3ecb6f6e525e3090097f"}, "peaks": [[79.957703, 76.0], [89.040199, 32.0], [93.0355, 16.0], [96.960999, 15.0], [106.043602, 15.0], [107.051498, 31.0], [108.023003, 11.0], [117.035896, 18.0], [134.038605, 200.0], [135.046494, 999.0], [215.002594, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 565.3567 Da; putative annotation: N/A; putative formula: C28H56NO6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_2c:scan:6464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334085", "EXTRACTSCAN": "12546", "SCANS": "12546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdi-7932000000-4250ba176457e6b30c1f"}, "peaks": [[59.0126, 622.0], [71.012604, 457.0], [73.028297, 197.0], [78.957703, 163.0], [79.9561, 159.0], [80.963898, 449.0], [83.012497, 257.0], [85.028198, 217.0], [89.023102, 426.0], [97.028297, 99.0], [99.9244, 104.0], [100.932198, 87.0], [101.023102, 591.0], [112.039001, 87.0], [113.023003, 393.0], [115.038498, 85.0], [115.919403, 180.0], [116.927101, 999.0], [116.931503, 78.0], [119.033699, 117.0], [131.0336, 118.0], [141.958801, 88.0], [142.049698, 156.0], [143.0336, 143.0], [154.049698, 260.0], [161.044296, 222.0], [163.059998, 95.0], [164.894104, 96.0], [184.060303, 75.0], [205.070404, 739.0], [205.920502, 104.0], [221.065094, 135.0], [255.231903, 120.0], [281.247406, 148.0], [284.596405, 83.0], [302.638794, 120.0], [302.660004, 97.0], [309.315186, 116.0], [350.235413, 162.0], [360.255402, 93.0], [361.23941, 97.0], [364.250885, 157.0], [376.250397, 94.0], [378.266388, 288.0], [410.361908, 307.0], [442.201508, 100.0], [510.181793, 173.0], [570.201599, 134.0], [626.421875, 126.0], [744.414673, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vanillic acid_CID20_170906 (delta mass: 129.9579 Da; putative annotation: N/A; putative formula: CH-2N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334086", "EXTRACTSCAN": "12547", "SCANS": "12547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-1690000000-58016a88910871bc9c0f"}, "peaks": [[57.025101, 58.0], [59.012402, 141.0], [59.320599, 58.0], [61.289902, 57.0], [65.582703, 73.0], [66.692001, 64.0], [67.107498, 62.0], [75.733902, 59.0], [85.028397, 71.0], [87.043404, 78.0], [106.732101, 68.0], [108.020103, 86.0], [109.347702, 62.0], [110.586098, 64.0], [115.038803, 115.0], [115.946899, 65.0], [123.0439, 394.0], [152.010406, 193.0], [161.080399, 126.0], [167.034103, 999.0], [194.960907, 159.0], [217.852997, 69.0], [225.227097, 69.0], [229.107803, 389.0], [235.963303, 83.0], [249.076599, 95.0], [250.987793, 98.0], [253.001801, 84.0], [268.997406, 639.0], [281.969604, 125.0], [296.992889, 715.0], [297.098907, 299.0], [297.134888, 237.0], [297.211914, 80.0], [297.242798, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 276.0115 Da; putative annotation: N/A; putative formula: C7H4N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334087", "EXTRACTSCAN": "12548", "SCANS": "12548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9600000000-edb5efc2e6d1fe432757"}, "peaks": [[58.005299, 24.0], [59.010799, 13.0], [59.0131, 873.0], [71.013199, 291.0], [72.9925, 67.0], [73.028999, 33.0], [83.013496, 22.0], [85.029099, 18.0], [87.0084, 195.0], [89.024101, 999.0], [99.008499, 81.0], [101.0242, 11.0], [111.008499, 12.0], [111.044998, 17.0], [113.024399, 10.0], [115.003601, 203.0], [117.012604, 10.0], [117.019402, 573.0], [125.0243, 11.0], [129.019501, 16.0], [135.029907, 183.0], [161.009201, 192.0], [171.029999, 41.0], [173.009201, 27.0], [175.024704, 487.0], [189.004105, 205.0], [215.019394, 14.0], [215.055893, 13.0], [365.069611, 11.0], [365.111298, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:4 (delta mass: 125.3611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1010.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6083:QExHF_NM_MSC_D0_control_00596:scan:2397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334088", "EXTRACTSCAN": "12549", "SCANS": "12549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0141110090-ffa03946f9af7f523849"}, "peaks": [[152.995804, 43.0], [155.537292, 24.0], [159.108398, 21.0], [178.989807, 20.0], [181.966293, 31.0], [183.963303, 20.0], [210.879303, 84.0], [223.001602, 24.0], [234.585907, 18.0], [237.613007, 19.0], [241.0121, 110.0], [271.004486, 29.0], [279.233002, 46.0], [281.249512, 26.0], [283.264313, 149.0], [303.233307, 193.0], [395.111786, 25.0], [419.256897, 121.0], [423.264801, 19.0], [439.226013, 22.0], [442.839111, 20.0], [581.309387, 131.0], [599.319214, 28.0], [795.638672, 23.0], [797.652222, 29.0], [827.503784, 21.0], [844.004822, 22.0], [849.041199, 41.0], [863.55957, 50.0], [885.550293, 999.0], [986.712524, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334089", "EXTRACTSCAN": "12550", "SCANS": "12550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-3650950f1d5f2433436f"}, "peaks": [[51.831799, 26.0], [57.033501, 56.0], [59.012798, 74.0], [74.959099, 24.0], [85.028503, 999.0], [87.008202, 22.0], [113.357903, 30.0], [129.018295, 133.0], [147.0289, 75.0], [151.216797, 28.0], [173.008606, 32.0], [191.018997, 345.0], [209.029602, 34.0], [214.569595, 26.0], [219.356705, 39.0], [251.040207, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P28_NEG:scan:361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334090", "EXTRACTSCAN": "12551", "SCANS": "12551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdi-9120000000-9809bf0cf148b9b00190"}, "peaks": [[59.0126, 999.0], [69.994301, 335.0], [71.012497, 280.0], [73.028099, 110.0], [75.702499, 82.0], [79.9561, 545.0], [80.963799, 310.0], [85.028297, 183.0], [87.007698, 115.0], [89.023399, 149.0], [94.028702, 174.0], [94.475403, 82.0], [96.780602, 109.0], [101.023201, 142.0], [132.590302, 97.0], [136.039505, 169.0], [229.683594, 101.0], [251.023102, 162.0], [251.080093, 809.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00683 PI 36:4 (delta mass: 57.9595 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "915.478000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-2_Neg_high:scan:4087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334091", "EXTRACTSCAN": "12552", "SCANS": "12552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0222020090-234f70ba8bb3b675833e"}, "peaks": [[100.932198, 65.0], [100.9328, 71.0], [152.992798, 69.0], [152.993805, 97.0], [152.994904, 97.0], [152.995895, 69.0], [158.973007, 77.0], [158.974106, 88.0], [158.975204, 71.0], [178.291199, 75.0], [178.292496, 114.0], [178.293701, 60.0], [211.293198, 56.0], [241.006104, 66.0], [241.008102, 124.0], [241.010101, 172.0], [241.0121, 137.0], [241.014206, 78.0], [255.226898, 65.0], [255.229095, 115.0], [255.231293, 152.0], [255.233505, 116.0], [255.235703, 64.0], [263.538208, 56.0], [303.224792, 66.0], [303.2276, 134.0], [303.230499, 201.0], [303.233307, 182.0], [303.236115, 110.0], [391.216309, 59.0], [391.220398, 105.0], [391.224609, 126.0], [391.228699, 90.0], [451.118805, 59.0], [553.264587, 80.0], [553.271606, 129.0], [553.278625, 132.0], [553.285522, 85.0], [571.268005, 61.0], [571.27533, 116.0], [571.282593, 169.0], [571.289917, 153.0], [571.297302, 95.0], [857.473816, 140.0], [857.487305, 445.0], [857.500793, 769.0], [857.514221, 999.0], [857.52771, 773.0], [857.541199, 450.0], [857.554688, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 176.068 Da; putative annotation: N/A; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334092", "EXTRACTSCAN": "12553", "SCANS": "12553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-71edc3ebd7b23877bd38"}, "peaks": [[55.017502, 16.0], [59.0098, 11.0], [59.012501, 155.0], [71.012398, 58.0], [73.028, 57.0], [83.012497, 46.0], [85.028099, 88.0], [87.007103, 10.0], [91.798798, 29.0], [95.012497, 17.0], [99.007202, 37.0], [101.023003, 273.0], [109.028198, 21.0], [111.0075, 37.0], [113.023201, 39.0], [121.028099, 141.0], [123.007202, 50.0], [125.023102, 21.0], [125.994698, 17.0], [127.002502, 44.0], [135.043701, 38.0], [136.986603, 31.0], [137.023102, 125.0], [137.994797, 22.0], [138.031097, 77.0], [139.002502, 80.0], [151.002197, 13.0], [153.018097, 40.0], [153.054504, 305.0], [155.034103, 17.0], [161.044296, 24.0], [166.997192, 62.0], [179.034103, 28.0], [180.005707, 11.0], [180.998306, 13.0], [181.013306, 153.0], [182.021103, 159.0], [183.028397, 71.0], [184.037003, 11.0], [193.070908, 54.0], [195.029099, 158.0], [196.036896, 37.0], [197.044601, 999.0], [225.039902, 133.0], [255.050705, 21.0], [285.061401, 26.0], [343.065887, 18.0], [358.09079, 74.0], [373.113586, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 100.0273 Da; putative annotation: N/A; putative formula: C3H4N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:3271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334093", "EXTRACTSCAN": "12554", "SCANS": "12554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1930000000-7fb71d79b451ed08f06e"}, "peaks": [[73.040703, 25.0], [99.019997, 167.0], [116.050697, 32.0], [127.015297, 23.0], [128.050598, 132.0], [130.066299, 159.0], [146.061401, 14.0], [149.907898, 11.0], [151.923294, 17.0], [156.045502, 63.0], [158.061203, 999.0], [167.918304, 13.0], [183.912796, 17.0], [184.040802, 13.0], [187.087601, 13.0], [197.0728, 15.0], [201.065094, 18.0], [215.082397, 18.0], [219.845505, 62.0], [221.842407, 131.0], [230.093399, 44.0], [240.078094, 75.0], [258.088287, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 655.6117 Da; putative annotation: N/A; putative formula: C40H81NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1356.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_C_Nov_m34:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334094", "EXTRACTSCAN": "12555", "SCANS": "12555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0090000700-50de7e08a9115f1e2840"}, "peaks": [[140.011307, 36.0], [163.016006, 14.0], [196.038193, 35.0], [239.238098, 22.0], [253.217804, 38.0], [255.232895, 89.0], [279.232605, 14.0], [281.248505, 999.0], [282.252106, 139.0], [283.259796, 16.0], [418.272797, 34.0], [436.284302, 56.0], [674.513123, 18.0], [698.508972, 12.0], [700.529724, 824.0], [701.532471, 237.0], [702.542786, 32.0], [726.541687, 20.0], [744.560181, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 460.3549 Da; putative annotation: N/A; putative formula: C29H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096831_n:scan:2364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334095", "EXTRACTSCAN": "12556", "SCANS": "12556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9610000000-bbdeeb77bf2b21402d2f"}, "peaks": [[59.012501, 740.0], [60.186001, 120.0], [62.417301, 120.0], [69.749901, 135.0], [71.012398, 565.0], [78.9133, 117.0], [82.246201, 138.0], [85.811699, 170.0], [89.022903, 999.0], [101.022903, 416.0], [112.984398, 405.0], [113.023201, 379.0], [119.033401, 225.0], [161.044403, 205.0], [171.102005, 161.0], [179.055298, 288.0], [205.438904, 162.0], [252.069397, 153.0], [264.536804, 158.0], [299.260101, 174.0], [525.22168, 162.0], [639.415283, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 164.0854 Da; putative annotation: N/A; putative formula: C9H13N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098381_n:scan:847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334096", "EXTRACTSCAN": "12557", "SCANS": "12557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001c-9530000000-62e5f9207bbb9d7328ce"}, "peaks": [[50.532299, 113.0], [50.7589, 98.0], [51.9086, 88.0], [59.012299, 415.0], [63.654301, 111.0], [71.012398, 566.0], [75.588203, 144.0], [84.056801, 107.0], [85.028397, 143.0], [89.023102, 999.0], [91.902298, 188.0], [91.955597, 122.0], [99.007301, 245.0], [101.023102, 272.0], [113.022903, 173.0], [121.344704, 116.0], [125.023102, 374.0], [181.085693, 675.0], [183.334595, 129.0], [185.081894, 255.0], [229.010406, 140.0], [233.067093, 369.0], [293.087402, 675.0], [377.383606, 160.0], [481.869507, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 378.1898 Da; putative annotation: Hexyl 6-O-pentopyranosylhexopyranoside; putative formula: C17H30O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D4_Tomato_170406201047:scan:831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334097", "EXTRACTSCAN": "12558", "SCANS": "12558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5i-9811500000-ba2d9af1b146b286d038"}, "peaks": [[57.033901, 48.0], [59.013302, 801.0], [71.013199, 786.0], [71.017601, 15.0], [72.9925, 15.0], [73.029297, 154.0], [83.013802, 65.0], [85.024399, 13.0], [85.0289, 198.0], [87.0084, 68.0], [89.0243, 999.0], [95.013397, 42.0], [97.029404, 19.0], [99.008499, 69.0], [101.024399, 633.0], [111.0084, 19.0], [113.024696, 308.0], [115.040001, 18.0], [119.034698, 145.0], [125.024399, 97.0], [131.035095, 364.0], [141.017197, 33.0], [143.0354, 56.0], [149.044907, 291.0], [149.057007, 16.0], [161.025101, 32.0], [161.046005, 83.0], [165.092896, 614.0], [167.035706, 33.0], [179.055298, 98.0], [185.058807, 19.0], [187.074097, 62.0], [187.134506, 38.0], [191.055496, 139.0], [213.039795, 34.0], [233.066696, 15.0], [241.051605, 91.0], [247.095398, 29.0], [255.068207, 19.0], [256.07489, 103.0], [270.090393, 15.0], [271.099091, 209.0], [293.085907, 39.0], [301.1091, 38.0], [327.147308, 352.0], [349.125488, 87.0], [349.186615, 98.0], [459.187592, 854.0], [481.171387, 318.0], [481.231506, 679.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 328.1155 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334098", "EXTRACTSCAN": "12559", "SCANS": "12559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-2910300000-adde382c3a7125040f91"}, "peaks": [[53.460499, 68.0], [53.4645, 67.0], [59.012402, 129.0], [69.247704, 93.0], [69.251801, 206.0], [71.012199, 113.0], [81.032997, 47.0], [83.012604, 52.0], [85.027901, 62.0], [91.016998, 52.0], [95.012398, 95.0], [96.780098, 106.0], [101.023003, 53.0], [107.012497, 53.0], [108.020103, 64.0], [109.027901, 616.0], [109.999496, 130.0], [111.007301, 148.0], [123.007103, 165.0], [124.014801, 102.0], [125.023102, 340.0], [137.022903, 72.0], [137.9944, 74.0], [139.001999, 177.0], [152.010193, 51.0], [153.017807, 999.0], [153.054001, 51.0], [154.025696, 64.0], [162.9272, 43.0], [165.017593, 110.0], [168.003906, 49.0], [168.041, 356.0], [169.012207, 97.0], [193.973099, 42.0], [197.044006, 173.0], [271.046204, 70.0], [297.061401, 581.0], [311.077301, 175.0], [329.047791, 50.0], [341.094208, 51.0], [343.772003, 45.0], [481.131012, 637.0], [481.172791, 607.0], [481.253601, 80.0], [481.267914, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 810.2714 Da; putative annotation: Verbascose; putative formula: C30H50O25)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1313.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Process_Blank_2_NEG:scan:163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334099", "EXTRACTSCAN": "12560", "SCANS": "12560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4789312020-2482a47be41932fb8b98"}, "peaks": [[57.434101, 53.0], [68.046997, 54.0], [71.014099, 341.0], [73.0299, 65.0], [89.024803, 218.0], [95.025803, 63.0], [101.025002, 347.0], [113.0252, 229.0], [117.947403, 50.0], [119.035698, 143.0], [125.025101, 82.0], [143.036301, 205.0], [161.047302, 158.0], [179.057007, 191.0], [221.067505, 739.0], [249.0625, 756.0], [287.10141, 53.0], [323.100403, 999.0], [341.110687, 342.0], [377.223999, 54.0], [383.120087, 310.0], [411.114288, 125.0], [485.153107, 422.0], [489.531311, 68.0], [503.162689, 119.0], [545.176025, 223.0], [647.207275, 175.0], [665.213623, 272.0], [707.233215, 171.0], [808.080383, 61.0], [809.254028, 122.0], [822.719971, 61.0], [827.267883, 97.0], [869.284973, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Argaminolic  A (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:3356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334100", "EXTRACTSCAN": "12561", "SCANS": "12561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05xr-1930000000-b26e7bc7dbb7580b05a5"}, "peaks": [[69.034103, 366.0], [96.960098, 16.0], [99.008499, 12.0], [107.037598, 480.0], [108.045502, 241.0], [148.077103, 45.0], [150.092499, 55.0], [176.071701, 999.0], [194.082504, 41.0], [220.061493, 526.0], [238.072296, 57.0], [266.066986, 225.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 462.2974 Da; putative annotation: N/A; putative formula: C21H43N4O5P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334101", "EXTRACTSCAN": "12562", "SCANS": "12562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3300209000-e9327c8a3ddad5edeb03"}, "peaks": [[59.0126, 33.0], [71.012604, 132.0], [73.028198, 52.0], [83.012199, 19.0], [85.028198, 60.0], [89.0233, 23.0], [99.0075, 28.0], [101.023201, 216.0], [113.023201, 96.0], [119.0336, 11.0], [123.080498, 12.0], [143.033707, 11.0], [159.029007, 24.0], [161.044601, 57.0], [425.269714, 16.0], [443.280212, 18.0], [461.291412, 249.0], [623.344116, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 116.007 Da; putative annotation: N/A; putative formula: N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334102", "EXTRACTSCAN": "12563", "SCANS": "12563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-1900000000-ae62ec5778693a399ba1"}, "peaks": [[50.114201, 146.0], [65.207298, 149.0], [67.476501, 147.0], [71.0131, 162.0], [102.8629, 126.0], [104.518204, 147.0], [115.002701, 579.0], [128.034302, 340.0], [131.747299, 150.0], [141.065796, 190.0], [154.014008, 207.0], [165.007599, 150.0], [167.045105, 298.0], [185.056702, 999.0], [283.058014, 186.0], [301.068207, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 88.0525 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334103", "EXTRACTSCAN": "12564", "SCANS": "12564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9710000000-63c182404aaba75fc326"}, "peaks": [[51.461201, 89.0], [51.4645, 89.0], [58.453499, 83.0], [59.012901, 311.0], [61.9874, 348.0], [71.012802, 502.0], [73.619003, 104.0], [85.028603, 549.0], [89.023399, 892.0], [101.023697, 196.0], [103.0028, 309.0], [113.023598, 999.0], [113.866096, 87.0], [116.0709, 141.0], [117.0746, 99.0], [131.033997, 338.0], [193.034897, 364.0], [222.997696, 95.0], [270.257385, 97.0], [281.086395, 335.0], [281.118988, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:205060 (delta mass: 36.0575 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_09_Algae_mi134_sda_smpl3:scan:2934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334104", "EXTRACTSCAN": "12565", "SCANS": "12565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-56bfe652f99fb5d25850"}, "peaks": [[59.013699, 22.0], [71.013702, 53.0], [83.050102, 23.0], [85.065903, 16.0], [97.065804, 11.0], [111.044998, 13.0], [129.055603, 48.0], [141.055603, 21.0], [148.052505, 13.0], [159.066299, 17.0], [164.084396, 17.0], [173.467697, 15.0], [173.476898, 23.0], [177.092102, 57.0], [192.115601, 70.0], [201.113297, 13.0], [202.078796, 45.0], [205.123398, 75.0], [218.095001, 17.0], [220.134399, 14.0], [220.146805, 472.0], [221.154694, 999.0], [225.186005, 53.0], [236.105392, 708.0], [293.175812, 444.0], [329.233398, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 111.9925 Da; putative annotation: N/A; putative formula: C2HN4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1711_Ld1s_spleen_P80_1_20200814211213:scan:97", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334105", "EXTRACTSCAN": "12566", "SCANS": "12566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9010000000-fb30b5faa2eef45a7f92"}, "peaks": [[51.345901, 49.0], [66.546997, 56.0], [71.147697, 45.0], [73.476799, 52.0], [78.954903, 606.0], [85.439598, 55.0], [86.218002, 52.0], [96.864197, 59.0], [96.968697, 999.0], [124.005898, 61.0], [124.342499, 59.0], [168.990402, 72.0], [259.021393, 235.0], [273.039001, 119.0], [301.041107, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 608.2777 Da; putative annotation: N/A; putative formula: C31H48N2O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1201.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8275:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334106", "EXTRACTSCAN": "12567", "SCANS": "12567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0151392000-dfa67c799ba9a49ee86d"}, "peaks": [[84.034798, 16.0], [85.034103, 31.0], [101.026001, 27.0], [103.166199, 27.0], [121.067497, 22.0], [123.045197, 42.0], [123.555199, 15.0], [125.022301, 26.0], [137.001907, 29.0], [146.964096, 20.0], [149.043198, 24.0], [179.037094, 26.0], [203.042007, 18.0], [205.073105, 18.0], [209.046097, 35.0], [211.032898, 26.0], [225.246201, 17.0], [237.120499, 36.0], [239.004395, 21.0], [245.920303, 17.0], [262.928986, 23.0], [263.024902, 26.0], [279.048309, 20.0], [282.050201, 31.0], [299.164886, 537.0], [300.169189, 31.0], [315.031891, 31.0], [316.976105, 21.0], [353.024689, 17.0], [385.135315, 18.0], [391.897491, 33.0], [425.199097, 27.0], [461.2164, 327.0], [461.606995, 18.0], [462.227509, 55.0], [483.091797, 18.0], [492.188599, 22.0], [527.142517, 40.0], [559.12738, 14.0], [591.757202, 17.0], [593.010193, 16.0], [593.164124, 26.0], [593.262085, 999.0], [594.266418, 180.0], [597.673584, 20.0], [607.271118, 206.0], [608.28772, 122.0], [661.182312, 16.0], [685.104675, 15.0], [841.240295, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 138.0082 Da; putative annotation: N/A; putative formula: C3H7O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:3982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334107", "EXTRACTSCAN": "12568", "SCANS": "12568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400000000-2a7838c35f6327c1d69d"}, "peaks": [[59.0131, 211.0], [59.013302, 292.0], [59.0135, 295.0], [59.013802, 221.0], [61.987598, 194.0], [61.9879, 292.0], [61.988098, 453.0], [61.9883, 240.0], [71.012802, 244.0], [71.0131, 588.0], [71.013397, 958.0], [71.013702, 999.0], [71.014, 655.0], [71.014297, 323.0], [79.956703, 161.0], [79.957001, 266.0], [79.957397, 461.0], [79.957703, 261.0], [79.958099, 151.0], [85.029297, 159.0], [85.029602, 172.0], [89.0243, 165.0], [89.024696, 177.0], [96.959396, 232.0], [96.9599, 446.0], [96.960403, 446.0], [96.9608, 216.0], [101.0233, 269.0], [101.023804, 467.0], [101.0243, 589.0], [101.024803, 440.0], [101.025299, 243.0], [128.271698, 135.0], [143.034805, 161.0], [143.035599, 157.0], [163.059692, 172.0], [163.060593, 271.0], [163.0616, 297.0], [163.062607, 228.0], [181.069901, 165.0], [181.071106, 244.0], [181.072205, 263.0], [181.073395, 209.0], [186.558197, 131.0], [186.559402, 140.0], [269.53421, 141.0], [275.841187, 146.0], [275.843414, 138.0], [283.1026, 159.0], [283.104889, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Saliva:scan:4792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334108", "EXTRACTSCAN": "12569", "SCANS": "12569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-fa707ace6fc6553bf233"}, "peaks": [[50.268902, 31.0], [104.403397, 34.0], [130.066101, 108.0], [174.055801, 999.0], [196.037994, 103.0], [196.822403, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ETHANOL (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334109", "EXTRACTSCAN": "12570", "SCANS": "12570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-524b1507f02590b4427f"}, "peaks": [[82.029701, 40.0], [90.7855, 11.0], [92.063301, 17.0], [117.070999, 90.0], [119.0504, 17.0], [128.050705, 44.0], [130.066193, 282.0], [131.050507, 14.0], [132.081696, 28.0], [143.827805, 13.0], [147.045502, 13.0], [160.062805, 14.0], [160.066406, 14.0], [160.076797, 999.0], [174.055603, 14.0], [204.066406, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 186.1768 Da; putative annotation: N/A; putative formula: C15H22O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:12197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334110", "EXTRACTSCAN": "12571", "SCANS": "12571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9610000000-69ae37c04008c320c965"}, "peaks": [[51.723301, 201.0], [55.303299, 213.0], [57.116199, 242.0], [59.013199, 781.0], [61.987801, 400.0], [65.356903, 206.0], [71.013298, 909.0], [76.165199, 226.0], [77.277199, 233.0], [77.366699, 210.0], [80.4198, 224.0], [80.492996, 234.0], [82.434601, 224.0], [82.690498, 200.0], [85.029198, 398.0], [89.024101, 778.0], [92.270699, 195.0], [94.347702, 237.0], [95.405403, 205.0], [101.0242, 999.0], [102.845596, 214.0], [105.024498, 256.0], [112.196602, 223.0], [112.985603, 265.0], [113.024498, 594.0], [125.024696, 291.0], [128.813797, 255.0], [135.0448, 232.0], [148.921707, 213.0], [153.208694, 245.0], [181.756897, 249.0], [183.138596, 378.0], [185.168106, 233.0], [207.980499, 239.0], [224.165298, 272.0], [289.085388, 260.0], [290.645508, 240.0], [319.227814, 351.0], [320.038788, 316.0], [446.50351, 270.0], [507.952698, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 196.9431 Da; putative annotation: N/A; putative formula: C7H3NS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:8749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334111", "EXTRACTSCAN": "12572", "SCANS": "12572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-2906100000-e9bd8645fd0a1d7ef78d"}, "peaks": [[51.555099, 60.0], [51.646, 65.0], [52.2635, 52.0], [52.2649, 48.0], [55.847099, 57.0], [57.033699, 79.0], [57.808701, 56.0], [59.309101, 50.0], [61.972401, 58.0], [61.987499, 73.0], [65.6427, 57.0], [67.135399, 51.0], [82.953499, 69.0], [87.958099, 58.0], [94.134903, 64.0], [99.554497, 75.0], [101.963898, 58.0], [106.719002, 63.0], [109.029198, 77.0], [110.025398, 61.0], [111.045403, 58.0], [121.029297, 191.0], [123.3825, 64.0], [125.024002, 120.0], [135.044907, 95.0], [149.060501, 209.0], [151.003601, 112.0], [153.297897, 63.0], [157.550598, 68.0], [165.055496, 474.0], [169.014008, 264.0], [179.070999, 999.0], [182.167801, 64.0], [207.065994, 77.0], [239.905396, 74.0], [300.027405, 716.0], [301.034607, 583.0], [302.039215, 157.0], [319.730713, 65.0], [322.297485, 68.0], [329.139313, 775.0], [423.546387, 87.0], [463.087494, 406.0], [464.092102, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 68.0255 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:11481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334112", "EXTRACTSCAN": "12573", "SCANS": "12573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ka9-8910000000-03754765f8e6a2f0b8f7"}, "peaks": [[50.311501, 68.0], [51.355202, 85.0], [51.504799, 74.0], [53.8246, 82.0], [54.460899, 77.0], [59.013199, 647.0], [60.491501, 75.0], [61.987701, 169.0], [62.229401, 93.0], [62.513599, 76.0], [70.100098, 75.0], [71.013298, 475.0], [85.029099, 204.0], [88.363602, 106.0], [89.024101, 999.0], [91.913803, 137.0], [96.280701, 87.0], [101.0243, 653.0], [104.258698, 86.0], [112.985603, 271.0], [113.0243, 140.0], [118.082001, 86.0], [119.034897, 247.0], [125.0242, 177.0], [131.035004, 680.0], [149.045502, 409.0], [151.003601, 241.0], [161.045395, 169.0], [175.223907, 97.0], [179.055801, 125.0], [180.104294, 110.0], [191.056396, 319.0], [207.073105, 108.0], [255.532196, 108.0], [269.138611, 158.0], [271.686615, 97.0], [319.567688, 110.0], [351.085205, 115.0], [369.715088, 113.0], [438.343811, 112.0], [442.389008, 104.0], [530.911682, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 42.0115 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:5530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334113", "EXTRACTSCAN": "12574", "SCANS": "12574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3391000000-bc324fd6bf0bdf616383"}, "peaks": [[78.960403, 285.0], [96.969597, 214.0], [120.966103, 142.0], [130.948196, 61.0], [134.991501, 61.0], [136.966202, 61.0], [138.9785, 142.0], [198.964294, 61.0], [222.982697, 61.0], [225.025101, 61.0], [241.011703, 999.0], [241.221207, 142.0], [299.952911, 61.0], [301.044312, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 112.0166 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:5164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334114", "EXTRACTSCAN": "12575", "SCANS": "12575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0sor-8900000000-7778ac5c27f039a887dd"}, "peaks": [[57.034901, 856.0], [59.011002, 999.0], [71.014198, 856.0], [78.024399, 856.0], [89.021797, 856.0], [99.009399, 856.0], [101.019203, 999.0], [111.015404, 999.0], [113.023499, 856.0], [133.065399, 856.0], [177.033493, 856.0], [180.997192, 856.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PG(18:0_18:1) - [2.3-dihydroxypropoxy][2-[octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (delta mass: 375.5015 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:E82-2-2:scan:3687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334115", "EXTRACTSCAN": "12576", "SCANS": "12576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290101300-5a6dd9509a29bdc690ab"}, "peaks": [[166.900208, 136.0], [167.677307, 57.0], [168.132095, 52.0], [177.662201, 52.0], [182.307007, 46.0], [184.377899, 46.0], [213.634201, 134.0], [253.5327, 50.0], [281.248993, 999.0], [282.252106, 150.0], [283.263489, 255.0], [417.242401, 69.0], [477.987213, 51.0], [491.278015, 57.0], [493.294891, 64.0], [610.660828, 58.0], [628.887878, 53.0], [683.140198, 52.0], [683.173706, 59.0], [684.594482, 53.0], [775.552612, 650.0], [1031.674438, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norphenylephrine (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF28_NEG:scan:679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334116", "EXTRACTSCAN": "12577", "SCANS": "12577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-2930000000-9e69011f063c8967cadb"}, "peaks": [[58.956699, 41.0], [65.332397, 46.0], [66.879898, 47.0], [73.047798, 45.0], [77.873802, 39.0], [79.956902, 253.0], [84.549004, 58.0], [95.4077, 47.0], [121.028603, 203.0], [122.036598, 77.0], [137.047699, 713.0], [152.071106, 999.0], [204.167496, 39.0], [215.428497, 45.0], [217.567398, 41.0], [219.511093, 45.0], [232.027695, 582.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monomethyl phthalate (delta mass: 70.0415 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:22-00095_NEG:scan:3100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334117", "EXTRACTSCAN": "12578", "SCANS": "12578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2940000000-1ac39ddbe8ebb231e14e"}, "peaks": [[51.731701, 35.0], [52.347401, 34.0], [52.405602, 31.0], [53.3368, 30.0], [56.815102, 37.0], [61.4394, 31.0], [61.719398, 33.0], [63.861301, 28.0], [66.065399, 30.0], [69.034203, 45.0], [71.013496, 86.0], [80.616501, 31.0], [84.0215, 55.0], [84.088303, 36.0], [91.282303, 31.0], [93.0345, 80.0], [97.029404, 37.0], [104.320396, 34.0], [107.050301, 173.0], [112.985603, 299.0], [121.0298, 206.0], [135.045502, 41.0], [143.0504, 52.0], [145.065796, 39.0], [157.132904, 38.0], [161.097305, 100.0], [173.060699, 98.0], [175.0401, 54.0], [179.034897, 999.0], [186.486496, 38.0], [187.039902, 77.0], [192.789902, 34.0], [203.728104, 33.0], [205.051193, 35.0], [205.0867, 123.0], [205.123398, 70.0], [206.022095, 112.0], [208.095001, 31.0], [217.051102, 57.0], [221.045395, 104.0], [249.040298, 94.0], [249.076004, 174.0], [249.113403, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 339.243 Da; putative annotation: N/A; putative formula: C20H29N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098391_n:scan:1650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334118", "EXTRACTSCAN": "12579", "SCANS": "12579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-8900000000-9ee3cca6e343d08913cc"}, "peaks": [[56.933601, 253.0], [59.012299, 999.0], [71.012199, 876.0], [73.027901, 268.0], [85.027802, 342.0], [89.023201, 473.0], [91.427597, 235.0], [95.2519, 234.0], [101.022903, 568.0], [108.0858, 238.0], [111.080101, 414.0], [113.0233, 468.0], [119.033699, 304.0], [125.095802, 401.0], [125.492203, 300.0], [129.700195, 251.0], [145.0858, 278.0], [159.101196, 386.0], [161.044403, 514.0], [231.686401, 343.0], [304.88089, 303.0], [402.165588, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RESORCINOL MONOACETATE (delta mass: 106.0417 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:3209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334119", "EXTRACTSCAN": "12580", "SCANS": "12580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-3952f901da68fafac282"}, "peaks": [[65.039703, 323.0], [65.043198, 15.0], [67.018898, 25.0], [91.018997, 126.0], [91.458, 13.0], [91.462997, 27.0], [93.034698, 62.0], [107.050301, 263.0], [108.021797, 38.0], [109.029503, 203.0], [110.316704, 10.0], [122.037498, 86.0], [135.008698, 57.0], [150.032501, 27.0], [151.027603, 21.0], [151.030701, 18.0], [151.040207, 999.0], [152.043793, 17.0], [163.039902, 10.0], [257.082489, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 972.3231 Da; putative annotation: N/A; putative formula: C56H44N8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_E_NEG:scan:159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334120", "EXTRACTSCAN": "12581", "SCANS": "12581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05is-4935030210-b05efb83fa0a1074f919"}, "peaks": [[59.014099, 146.0], [60.575298, 37.0], [71.014099, 271.0], [73.0298, 96.0], [78.5811, 28.0], [83.014297, 36.0], [85.030098, 46.0], [87.009201, 57.0], [89.024696, 402.0], [95.014297, 26.0], [96.587898, 22.0], [97.030098, 38.0], [101.024803, 472.0], [113.025002, 256.0], [119.0355, 262.0], [125.025002, 119.0], [131.035599, 147.0], [139.039993, 16.0], [143.035294, 153.0], [149.045593, 21.0], [159.031403, 28.0], [161.046295, 348.0], [161.063004, 21.0], [167.036606, 21.0], [179.0569, 628.0], [179.076904, 28.0], [203.058594, 22.0], [221.067596, 788.0], [263.0784, 240.0], [305.088806, 59.0], [323.099609, 151.0], [341.109589, 190.0], [365.110809, 49.0], [383.120392, 999.0], [425.129211, 20.0], [485.153992, 65.0], [503.1604, 62.0], [527.164001, 69.0], [545.063904, 19.0], [545.174316, 734.0], [545.282776, 24.0], [647.206421, 91.0], [665.218811, 53.0], [689.215393, 86.0], [707.070618, 19.0], [707.227417, 641.0], [749.240479, 29.0], [851.275024, 24.0], [869.280273, 495.0], [1031.33374, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Decyl beta-D-glucopyranoside (delta mass: 20.0061 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_E1_385:scan:1858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334121", "EXTRACTSCAN": "12582", "SCANS": "12582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9505000000-334d84381d67b0c0056e"}, "peaks": [[55.017899, 57.0], [57.0336, 31.0], [59.012901, 481.0], [71.013, 306.0], [72.992302, 19.0], [73.028702, 188.0], [83.013199, 102.0], [85.0289, 215.0], [86.000397, 23.0], [87.008102, 25.0], [89.023903, 84.0], [95.013496, 21.0], [99.0084, 63.0], [101.024101, 656.0], [111.008698, 11.0], [113.0243, 133.0], [119.034798, 18.0], [129.019196, 10.0], [143.0345, 17.0], [159.029999, 23.0], [161.045197, 118.0], [227.165695, 11.0], [319.212402, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 41.0149 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:2181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334122", "EXTRACTSCAN": "12583", "SCANS": "12583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9520000000-934bea8fab70c9ba8e96"}, "peaks": [[63.541698, 84.0], [65.9673, 81.0], [68.243797, 75.0], [77.526199, 78.0], [79.957497, 999.0], [80.9655, 641.0], [87.136803, 81.0], [119.108803, 80.0], [126.905701, 106.0], [132.367599, 71.0], [134.507797, 77.0], [136.041, 78.0], [139.812607, 72.0], [144.045898, 95.0], [148.8965, 75.0], [154.871201, 76.0], [166.014008, 137.0], [171.082703, 75.0], [172.721695, 85.0], [181.067307, 70.0], [188.398804, 73.0], [210.004303, 205.0], [210.0242, 86.0], [212.003296, 237.0], [226.019302, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 619.3124 Da; putative annotation: N/A; putative formula: C33H53N3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "960.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_GC11_01_3121:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334123", "EXTRACTSCAN": "12584", "SCANS": "12584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2921000052-b225ea2d886b5b677a4c"}, "peaks": [[71.014, 136.0], [81.0336, 38.0], [85.030602, 142.0], [89.024902, 362.0], [95.014, 44.0], [99.007103, 51.0], [101.023399, 311.0], [113.024002, 510.0], [119.034401, 293.0], [125.0224, 208.0], [127.039101, 124.0], [131.0327, 61.0], [141.022598, 38.0], [141.053894, 58.0], [143.037201, 147.0], [145.052307, 88.0], [149.0495, 69.0], [155.034607, 52.0], [159.029099, 42.0], [161.045593, 654.0], [173.033295, 34.0], [179.056107, 558.0], [187.0569, 42.0], [203.060394, 117.0], [221.066498, 412.0], [233.072098, 42.0], [245.066498, 150.0], [263.0737, 80.0], [305.091492, 58.0], [323.100494, 295.0], [341.104309, 69.0], [357.202087, 37.0], [369.211212, 34.0], [387.215302, 54.0], [547.295593, 68.0], [691.330383, 68.0], [709.348694, 200.0], [710.352478, 83.0], [751.347473, 41.0], [805.99823, 54.0], [853.388916, 505.0], [854.406494, 102.0], [855.388916, 41.0], [871.398376, 999.0], [872.403381, 241.0], [873.414429, 40.0], [913.407288, 469.0], [913.496887, 46.0], [914.412476, 191.0], [959.426086, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01412 6-Hydroxy-4-methylcoumarin, 6-Hydroxy-4-methyl-2-benzopyrone (delta mass: 42.0112 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-2_neg:scan:8121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334124", "EXTRACTSCAN": "12585", "SCANS": "12585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-0900000000-89be8d41bc2441dee54d"}, "peaks": [[103.055901, 209.0], [119.050797, 75.0], [128.871704, 78.0], [131.050903, 707.0], [145.0289, 165.0], [147.039795, 333.0], [160.014008, 391.0], [160.023102, 174.0], [166.869995, 89.0], [174.033005, 362.0], [175.035294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of VANILLIC ACID (delta mass: 58.0266 Da; putative annotation: N/A; putative formula: H2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:2_Col_0h:scan:3381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334125", "EXTRACTSCAN": "12586", "SCANS": "12586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wta-1900000000-f35cf3199015a76723cb"}, "peaks": [[59.012901, 250.0], [65.002296, 46.0], [66.005699, 20.0], [71.012802, 135.0], [84.989601, 17.0], [89.023399, 163.0], [89.038803, 27.0], [91.054298, 18.0], [93.0336, 255.0], [94.037003, 80.0], [95.038002, 42.0], [95.040398, 43.0], [101.023499, 62.0], [113.023399, 48.0], [117.033302, 29.0], [119.033798, 41.0], [121.028503, 742.0], [122.032097, 343.0], [123.0326, 312.0], [123.0355, 151.0], [132.020996, 26.0], [134.036301, 19.0], [135.044403, 36.0], [136.047501, 16.0], [137.0233, 17.0], [137.048004, 19.0], [147.044601, 49.0], [148.047897, 18.0], [149.023697, 969.0], [149.050995, 25.0], [150.026794, 596.0], [151.028198, 999.0], [152.010803, 19.0], [163.039093, 41.0], [164.047302, 578.0], [165.042892, 18.0], [165.045197, 18.0], [165.050598, 299.0], [166.051498, 718.0], [167.022995, 25.0], [179.071198, 30.0], [194.017593, 40.0], [195.018402, 208.0], [208.975296, 37.0], [209.040207, 29.0], [210.041901, 320.0], [218.643295, 18.0], [225.007996, 57.0], [225.024597, 27.0], [225.065598, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 140.0836 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334126", "EXTRACTSCAN": "12587", "SCANS": "12587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-6923000000-3c4b1e33dda5e081f8ff"}, "peaks": [[56.301498, 18.0], [57.034302, 26.0], [57.3787, 18.0], [58.763, 17.0], [59.011002, 21.0], [59.013699, 259.0], [71.013802, 135.0], [72.992897, 59.0], [73.029198, 22.0], [74.279198, 19.0], [75.008598, 126.0], [79.957199, 26.0], [85.029404, 408.0], [85.827003, 20.0], [87.008598, 82.0], [89.0242, 64.0], [95.013901, 129.0], [99.008797, 168.0], [103.0037, 148.0], [109.029503, 41.0], [110.956497, 19.0], [113.024399, 999.0], [115.0037, 56.0], [117.019302, 139.0], [129.019394, 76.0], [135.045303, 20.0], [139.039993, 48.0], [139.076401, 343.0], [154.907104, 19.0], [157.014694, 29.0], [175.024704, 169.0], [182.767502, 19.0], [188.986694, 29.0], [191.072296, 25.0], [235.061401, 370.0], [235.085495, 19.0], [235.097702, 83.0], [253.105301, 22.0], [261.475494, 22.0], [315.018707, 216.0], [315.055603, 219.0], [315.109497, 388.0], [315.145996, 37.0], [315.182587, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 272.1987 Da; putative annotation: N/A; putative formula: C15H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:2150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334127", "EXTRACTSCAN": "12588", "SCANS": "12588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-2910000000-c399dcccd8c108b7128f"}, "peaks": [[79.053802, 58.0], [81.033203, 55.0], [82.028297, 379.0], [83.048599, 20.0], [84.007599, 24.0], [84.044098, 31.0], [85.027802, 63.0], [88.038696, 25.0], [92.049004, 63.0], [94.028198, 131.0], [94.341797, 21.0], [95.048798, 24.0], [97.0644, 499.0], [97.082001, 23.0], [107.035797, 46.0], [108.043999, 872.0], [110.023499, 38.0], [110.059502, 44.0], [111.043602, 62.0], [112.038902, 253.0], [114.054604, 44.0], [116.070297, 138.0], [123.0438, 167.0], [124.038803, 71.0], [126.054497, 46.0], [130.085999, 259.0], [136.039001, 999.0], [137.042603, 22.0], [139.038696, 137.0], [140.046204, 50.0], [140.070007, 42.0], [141.054703, 76.0], [152.751404, 21.0], [155.070099, 674.0], [158.057297, 75.0], [159.198807, 21.0], [173.080795, 954.0], [177.127502, 33.0], [185.1651, 301.0], [191.142197, 32.0], [198.039902, 200.0], [253.142899, 45.0], [270.929413, 32.0], [271.057404, 21.0], [271.129608, 101.0], [271.165802, 558.0], [272.954987, 20.0], [383.244293, 70.0], [427.233002, 546.0], [470.26651, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 223.1056 Da; putative annotation: N/A; putative formula: C8H17NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334128", "EXTRACTSCAN": "12589", "SCANS": "12589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-352fab57b32612188ccd"}, "peaks": [[69.835403, 10.0], [76.018097, 10.0], [81.533897, 10.0], [85.028801, 33.0], [87.008102, 62.0], [109.028702, 20.0], [111.008797, 13.0], [125.023804, 41.0], [127.039597, 69.0], [129.018707, 13.0], [143.034805, 12.0], [153.019104, 28.0], [169.013901, 24.0], [171.029602, 174.0], [173.530304, 71.0], [173.549301, 159.0], [187.024704, 28.0], [189.040207, 262.0], [191.055801, 999.0], [192.059204, 29.0], [207.051895, 15.0], [221.066406, 115.0], [223.045898, 40.0], [341.101898, 10.0], [395.084015, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 48.0213 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:6549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334129", "EXTRACTSCAN": "12590", "SCANS": "12590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-5894ca7e86a69adeb281"}, "peaks": [[165.054703, 26.0], [195.065308, 59.0], [329.138611, 999.0], [329.174896, 12.0], [330.141907, 105.0], [331.174896, 25.0], [359.149109, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000302 Glutamine (delta mass: 166.1361 Da; putative annotation: N/A; putative formula: C11H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060121:scan:2637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334130", "EXTRACTSCAN": "12591", "SCANS": "12591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-833798eae4d839932b17"}, "peaks": [[109.040901, 28.0], [127.051201, 205.0], [128.035294, 33.0], [131.450394, 12.0], [131.456299, 10.0], [131.465195, 21.0], [131.471497, 12.0], [131.485306, 25.0], [131.492096, 47.0], [131.501602, 15.0], [131.509598, 29.0], [131.516495, 13.0], [131.532104, 15.0], [131.540405, 13.0], [145.061707, 999.0], [146.065094, 26.0], [198.712006, 14.0], [200.796005, 10.0], [293.186493, 167.0], [294.189087, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 45.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:2245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334131", "EXTRACTSCAN": "12592", "SCANS": "12592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017i-1920000000-2a86ab33ad65b7da8249"}, "peaks": [[58.0061, 24.0], [59.013802, 161.0], [61.9883, 86.0], [71.013397, 108.0], [89.024002, 416.0], [96.961304, 22.0], [101.023903, 78.0], [107.037003, 22.0], [113.0243, 159.0], [119.034302, 244.0], [121.037697, 19.0], [124.007599, 19.0], [128.996994, 28.0], [130.050995, 29.0], [131.033707, 67.0], [131.082001, 228.0], [139.980301, 24.0], [143.034607, 84.0], [145.061295, 32.0], [146.044998, 43.0], [149.0439, 127.0], [150.046997, 18.0], [156.079498, 36.0], [161.046097, 223.0], [164.036606, 81.0], [168.026596, 21.0], [170.891907, 22.0], [173.019501, 29.0], [173.104599, 395.0], [173.123001, 20.0], [174.085999, 53.0], [174.102997, 48.0], [177.033905, 19.0], [179.055695, 999.0], [180.0578, 83.0], [180.068405, 21.0], [181.071198, 772.0], [182.073196, 60.0], [183.071701, 20.0], [189.044205, 31.0], [199.961502, 21.0], [211.000702, 45.0], [211.082993, 56.0], [212.075104, 44.0], [215.033096, 517.0], [216.036499, 83.0], [217.030106, 317.0], [218.035202, 25.0], [219.033798, 29.0], [219.047607, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 25.9005 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334132", "EXTRACTSCAN": "12593", "SCANS": "12593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-ebce12195194e72c040b"}, "peaks": [[57.0331, 23.0], [59.012501, 215.0], [59.202301, 19.0], [60.172699, 22.0], [60.8652, 22.0], [61.987, 145.0], [71.012398, 229.0], [72.991898, 39.0], [73.028, 161.0], [75.001801, 256.0], [75.007301, 44.0], [78.223396, 25.0], [85.028099, 133.0], [87.007401, 31.0], [89.023003, 59.0], [92.176003, 71.0], [94.9916, 49.0], [96.9589, 53.0], [101.023102, 477.0], [103.9188, 69.0], [113.023201, 75.0], [115.409897, 26.0], [118.991699, 736.0], [130.670502, 29.0], [131.033905, 99.0], [149.044296, 123.0], [160.966202, 38.0], [161.044693, 151.0], [162.981995, 999.0], [162.995895, 29.0], [163.059998, 506.0], [163.860306, 24.0], [163.985199, 64.0], [206.972107, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 436.0614 Da; putative annotation: N/A; putative formula: C15H12N6O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334133", "EXTRACTSCAN": "12594", "SCANS": "12594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9400000000-e3ab38d48c2319037f36"}, "peaks": [[53.806801, 84.0], [54.555199, 71.0], [57.019501, 80.0], [57.771599, 82.0], [59.013302, 458.0], [63.358101, 81.0], [65.827103, 79.0], [67.470001, 82.0], [67.497002, 77.0], [71.013298, 423.0], [72.858002, 80.0], [75.972702, 90.0], [76.714302, 82.0], [77.649498, 88.0], [78.958702, 185.0], [85.029198, 251.0], [87.008698, 207.0], [89.024101, 577.0], [91.914597, 148.0], [96.959999, 999.0], [96.969498, 271.0], [101.024399, 397.0], [101.202904, 85.0], [101.353302, 100.0], [103.099297, 93.0], [110.068497, 101.0], [110.985298, 167.0], [113.024498, 592.0], [115.4674, 95.0], [119.034798, 240.0], [160.273193, 93.0], [179.056, 251.0], [204.915298, 97.0], [228.206802, 103.0], [293.087891, 163.0], [337.078796, 142.0], [348.670685, 118.0], [374.281403, 134.0], [407.705292, 102.0], [517.140076, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 532.1647 Da; putative annotation: N/A; putative formula: C33H20N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334134", "EXTRACTSCAN": "12595", "SCANS": "12595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0902010000-fe72db423ddbabb3dfa8"}, "peaks": [[101.021004, 102.0], [101.021896, 194.0], [101.022903, 278.0], [101.023804, 242.0], [101.024803, 146.0], [143.033005, 89.0], [143.034607, 92.0], [161.037994, 91.0], [161.039993, 331.0], [161.041901, 660.0], [161.0439, 999.0], [161.045807, 952.0], [161.047699, 602.0], [161.049698, 277.0], [161.051605, 77.0], [179.050003, 121.0], [179.052307, 239.0], [179.054504, 352.0], [179.056793, 313.0], [179.059097, 190.0], [179.061401, 78.0], [221.062393, 105.0], [221.065598, 149.0], [221.068695, 125.0], [281.082397, 77.0], [281.086792, 109.0], [281.091309, 92.0], [341.097809, 103.0], [341.10379, 176.0], [341.109802, 220.0], [341.115692, 163.0], [341.121704, 90.0], [383.105103, 147.0], [383.112213, 258.0], [383.119293, 342.0], [383.126404, 272.0], [383.133606, 159.0], [425.121307, 93.0], [425.129608, 117.0], [425.137909, 88.0], [545.148071, 174.0], [545.160217, 299.0], [545.172302, 383.0], [545.184387, 292.0], [545.196411, 167.0], [587.176819, 82.0], [827.236816, 124.0], [827.259399, 178.0], [827.281982, 158.0], [827.304504, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 164.068 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_06:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334135", "EXTRACTSCAN": "12596", "SCANS": "12596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-9602000000-f640f3768c51b03ac002"}, "peaks": [[55.020199, 15.0], [57.033901, 60.0], [59.014198, 999.0], [61.988499, 94.0], [71.013802, 367.0], [73.027603, 128.0], [78.918098, 151.0], [80.916, 422.0], [80.924103, 54.0], [85.028999, 110.0], [89.024101, 728.0], [91.053497, 19.0], [101.025497, 100.0], [103.041298, 223.0], [116.035202, 64.0], [120.049599, 44.0], [122.061401, 132.0], [123.031799, 111.0], [125.031799, 45.0], [127.038101, 34.0], [129.054001, 136.0], [136.039398, 58.0], [138.053406, 23.0], [143.078506, 143.0], [150.054993, 49.0], [151.055206, 98.0], [163.041702, 178.0], [163.061798, 382.0], [166.051102, 129.0], [168.063995, 26.0], [178.058701, 133.0], [181.081894, 107.0], [245.046097, 94.0], [255.198395, 64.0], [327.105499, 217.0], [327.125885, 108.0], [327.213501, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 156.042 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:6896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334136", "EXTRACTSCAN": "12597", "SCANS": "12597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2921100000-e0f7626ee9eeb420e0da"}, "peaks": [[52.500401, 89.0], [53.043301, 92.0], [53.622398, 100.0], [56.215599, 89.0], [59.013199, 223.0], [61.391102, 115.0], [62.869301, 86.0], [71.013298, 181.0], [89.0242, 237.0], [93.034302, 104.0], [101.024399, 281.0], [105.940002, 112.0], [107.298798, 105.0], [108.021797, 238.0], [109.029404, 510.0], [111.008797, 179.0], [111.045197, 279.0], [113.024597, 112.0], [125.024498, 319.0], [140.855896, 112.0], [152.011398, 999.0], [153.014404, 104.0], [153.019699, 572.0], [155.034897, 96.0], [157.340103, 124.0], [163.040207, 223.0], [165.019196, 130.0], [169.014008, 537.0], [177.019501, 385.0], [185.676498, 105.0], [191.035004, 107.0], [196.7659, 115.0], [205.014206, 121.0], [217.013397, 120.0], [233.009506, 288.0], [240.798096, 123.0], [249.040298, 271.0], [265.034912, 124.0], [293.030701, 316.0], [300.999207, 295.0], [309.463287, 102.0], [315.073486, 363.0], [316.548706, 118.0], [417.196289, 116.0], [437.825592, 123.0], [453.101105, 130.0], [471.079895, 137.0], [471.115112, 641.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 225.0494 Da; putative annotation: N/A; putative formula: C7H15NO3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "890.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_50_pellet-12d_2_IR02_NA_131:scan:5721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334137", "EXTRACTSCAN": "12598", "SCANS": "12598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-6901011060-6ebcd3dfd99c5431a5f1"}, "peaks": [[61.9879, 853.0], [62.516998, 22.0], [71.013496, 226.0], [85.029404, 128.0], [85.469002, 24.0], [89.024498, 103.0], [94.838501, 24.0], [95.014, 77.0], [105.602097, 24.0], [113.024597, 882.0], [128.1418, 29.0], [134.005005, 28.0], [143.035004, 64.0], [161.045502, 608.0], [179.056396, 240.0], [246.104202, 26.0], [268.788513, 31.0], [341.108887, 365.0], [496.069092, 40.0], [503.162201, 257.0], [665.217407, 348.0], [768.925415, 29.0], [827.267578, 291.0], [890.265625, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 173.8665 Da; putative annotation: N/A; putative formula: H-1O3PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090013:080_MSmeg_WT1:scan:1479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334138", "EXTRACTSCAN": "12599", "SCANS": "12599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1918000000-e08b2c3046ede2c77165"}, "peaks": [[92.928101, 150.0], [183.013794, 697.0], [184.0215, 127.0], [197.031601, 219.0], [211.042206, 136.0], [225.057999, 94.0], [325.187103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 60.0311 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060082:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334139", "EXTRACTSCAN": "12600", "SCANS": "12600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0309000000-16304e7b6d7d9c928c75"}, "peaks": [[95.013603, 11.0], [113.024399, 137.0], [129.019302, 59.0], [131.034805, 14.0], [131.471893, 12.0], [131.498901, 24.0], [131.517303, 14.0], [131.523804, 13.0], [131.529099, 20.0], [131.535599, 15.0], [131.550293, 11.0], [157.014008, 143.0], [175.024597, 130.0], [193.034897, 101.0], [211.097107, 14.0], [269.175415, 32.0], [284.105408, 10.0], [291.14679, 43.0], [299.128113, 12.0], [306.17041, 356.0], [307.174011, 56.0], [324.121307, 19.0], [325.107208, 34.0], [327.180786, 217.0], [343.118011, 175.0], [368.0802, 17.0], [369.096985, 53.0], [369.159485, 10.0], [369.191101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Gallocatechin 3-gallate (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060100:scan:728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334140", "EXTRACTSCAN": "12601", "SCANS": "12601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009400000-8167ed7767fc094431ef"}, "peaks": [[193.014008, 11.0], [287.055603, 10.0], [305.06601, 18.0], [331.044312, 77.0], [331.066589, 999.0], [437.108795, 22.0], [449.108612, 22.0], [456.069397, 15.0], [457.076904, 315.0], [467.118896, 111.0], [481.097992, 48.0], [525.962219, 20.0], [525.996826, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 149.0511 Da; putative annotation: N/A; putative formula: C5H11NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334141", "EXTRACTSCAN": "12602", "SCANS": "12602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-8ebff0a2c07dadec2f56"}, "peaks": [[56.129902, 20.0], [56.378601, 21.0], [57.5168, 20.0], [59.013699, 238.0], [71.013901, 40.0], [83.013901, 27.0], [87.008904, 24.0], [89.024597, 110.0], [89.555801, 21.0], [94.952301, 19.0], [100.040604, 214.0], [101.024399, 237.0], [119.035004, 179.0], [131.035202, 33.0], [139.404907, 25.0], [142.051102, 35.0], [146.433304, 22.0], [148.043793, 999.0], [149.0457, 350.0], [152.445297, 21.0], [187.405899, 29.0], [207.776794, 20.0], [211.098404, 108.0], [212.703506, 21.0], [216.2724, 22.0], [230.508194, 23.0], [276.814301, 21.0], [321.05069, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 356.0378 Da; putative annotation: N/A; putative formula: C14H12O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:11332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334142", "EXTRACTSCAN": "12603", "SCANS": "12603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9524200000-36ea278f96134d5ac8c3"}, "peaks": [[50.963001, 167.0], [59.0131, 610.0], [61.987701, 284.0], [65.6716, 188.0], [71.013397, 336.0], [71.782799, 186.0], [75.304802, 197.0], [78.314598, 199.0], [79.268097, 190.0], [79.578903, 176.0], [83.049797, 674.0], [84.297096, 246.0], [89.024002, 437.0], [96.425201, 218.0], [109.029503, 285.0], [111.9524, 252.0], [112.985703, 479.0], [116.854897, 208.0], [121.029404, 512.0], [129.486496, 201.0], [134.975601, 194.0], [147.060806, 215.0], [205.086807, 999.0], [324.744507, 235.0], [327.123901, 858.0], [375.052002, 253.0], [380.651886, 276.0], [386.14859, 207.0], [402.741608, 225.0], [405.061188, 544.0], [434.063812, 336.0], [490.002686, 225.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 152.0839 Da; putative annotation: N/A; putative formula: C9H12O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_D8:scan:715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334143", "EXTRACTSCAN": "12604", "SCANS": "12604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-7905000000-41e632333bfc56d8e110"}, "peaks": [[55.018398, 25.0], [57.033901, 47.0], [59.013302, 272.0], [60.7631, 18.0], [65.681503, 20.0], [69.961601, 20.0], [71.013298, 299.0], [73.028999, 158.0], [83.013603, 83.0], [83.050102, 32.0], [84.786903, 21.0], [85.029297, 174.0], [87.008698, 23.0], [87.142799, 20.0], [89.0242, 82.0], [95.013702, 22.0], [97.029503, 56.0], [97.065498, 31.0], [99.008698, 70.0], [99.044998, 31.0], [101.024399, 442.0], [109.066101, 34.0], [111.081802, 27.0], [113.024399, 167.0], [115.040199, 67.0], [123.082397, 28.0], [127.040398, 26.0], [151.076508, 941.0], [161.0457, 72.0], [203.128403, 28.0], [225.150604, 45.0], [252.646698, 24.0], [266.7005, 23.0], [313.130005, 999.0], [313.16629, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 132.0404 Da; putative annotation: N/A; putative formula: C9H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_HEG14_Pl.la._1-B,6_01_16804:scan:499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334144", "EXTRACTSCAN": "12605", "SCANS": "12605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2931000000-909af45523257b186d9a"}, "peaks": [[46.755001, 75.0], [52.320999, 86.0], [53.548401, 75.0], [64.396797, 86.0], [65.277298, 125.0], [68.615303, 82.0], [72.8657, 147.0], [74.612, 90.0], [75.503502, 118.0], [87.009804, 208.0], [90.842003, 72.0], [101.302299, 86.0], [111.020699, 104.0], [119.275902, 107.0], [123.011902, 132.0], [124.017998, 272.0], [126.991302, 122.0], [128.337494, 168.0], [137.581406, 122.0], [138.028793, 143.0], [138.337601, 143.0], [139.901093, 86.0], [153.057007, 358.0], [164.751801, 111.0], [166.022598, 258.0], [166.989594, 82.0], [167.064697, 161.0], [168.949493, 104.0], [174.297501, 125.0], [182.0177, 297.0], [193.878601, 86.0], [197.043396, 999.0], [207.043304, 150.0], [209.046906, 451.0], [209.373398, 86.0], [209.5616, 111.0], [210.019394, 115.0], [210.071594, 93.0], [214.101501, 154.0], [223.058105, 154.0], [241.065094, 229.0], [253.079193, 115.0], [291.635803, 104.0], [320.928802, 86.0], [323.607086, 86.0], [328.170013, 100.0], [329.01709, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 720.4458 Da; putative annotation: N/A; putative formula: C41H60N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1061.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ83_neg_1:scan:4549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334145", "EXTRACTSCAN": "12606", "SCANS": "12606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-4910340430-4a65a973959c15e13205"}, "peaks": [[83.012802, 87.0], [85.028297, 253.0], [89.023499, 552.0], [95.012901, 134.0], [101.023697, 402.0], [101.350197, 79.0], [113.023598, 707.0], [119.033798, 99.0], [128.629196, 71.0], [130.885406, 70.0], [131.033905, 146.0], [142.026596, 173.0], [142.229202, 91.0], [143.033905, 318.0], [161.045395, 146.0], [225.224792, 159.0], [225.248795, 156.0], [234.790802, 75.0], [303.161407, 74.0], [443.353394, 766.0], [457.086487, 85.0], [569.383179, 369.0], [587.396729, 839.0], [605.397278, 154.0], [719.433105, 419.0], [737.450012, 465.0], [749.453186, 374.0], [899.505005, 999.0], [1061.556152, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 372.1777 Da; putative annotation: N/A; putative formula: C12H29N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:2025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334146", "EXTRACTSCAN": "12607", "SCANS": "12607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3911010000-3fd90948ba84921dc903"}, "peaks": [[58.005501, 30.0], [59.013199, 257.0], [70.571297, 10.0], [71.013397, 137.0], [72.992599, 23.0], [73.028999, 67.0], [85.029198, 33.0], [87.0084, 34.0], [89.0242, 162.0], [101.024399, 416.0], [103.040298, 184.0], [116.164398, 12.0], [119.034897, 73.0], [125.024498, 15.0], [127.0401, 19.0], [131.035095, 55.0], [141.018097, 12.0], [143.034897, 77.0], [145.050705, 47.0], [152.214294, 13.0], [161.023605, 15.0], [163.061295, 999.0], [205.071701, 105.0], [265.092712, 143.0], [307.104797, 43.0], [325.114105, 260.0], [475.226501, 105.0], [535.146729, 66.0], [535.239929, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 313.1925 Da; putative annotation: N/A; putative formula: C15H28N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:6637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334147", "EXTRACTSCAN": "12608", "SCANS": "12608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ukc-0025900000-bc7544ea290f29df7f03"}, "peaks": [[130.086395, 58.0], [141.067001, 45.0], [143.119507, 258.0], [179.122101, 85.0], [181.094803, 51.0], [200.144608, 126.0], [209.131805, 73.0], [225.125305, 114.0], [226.162003, 57.0], [236.098297, 58.0], [241.183899, 79.0], [255.120697, 182.0], [256.20459, 284.0], [268.196411, 62.0], [282.184204, 64.0], [285.195587, 86.0], [288.029999, 65.0], [300.189697, 384.0], [300.200409, 207.0], [302.016907, 66.0], [312.195801, 45.0], [323.17099, 46.0], [330.204102, 300.0], [332.1073, 46.0], [354.198395, 72.0], [366.116089, 97.0], [372.1604, 220.0], [372.197601, 61.0], [372.214508, 999.0], [384.214905, 187.0], [385.223999, 75.0], [402.203888, 127.0], [402.2211, 864.0], [410.107605, 116.0], [410.284302, 77.0], [429.179504, 79.0], [432.236115, 53.0], [446.079315, 80.0], [448.187805, 201.0], [454.237915, 135.0], [454.270111, 662.0], [456.261505, 108.0], [456.290192, 81.0], [474.252411, 166.0], [492.121185, 56.0], [492.144714, 113.0], [492.169403, 183.0], [492.202515, 253.0], [492.246796, 912.0], [492.269012, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-5-methylbenzoic acid (delta mass: 164.0108 Da; putative annotation: N/A; putative formula: C8H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095318:HC05_Arcopilus:scan:562758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334148", "EXTRACTSCAN": "12609", "SCANS": "12609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0791000000-f1e20490cdfb8da6c6bc"}, "peaks": [[68.998299, 42.0], [124.016197, 98.0], [125.023598, 387.0], [126.027298, 55.0], [132.022507, 26.0], [135.009399, 38.0], [137.024902, 85.0], [139.041199, 27.0], [148.016693, 37.0], [149.024307, 26.0], [160.029007, 32.0], [163.003799, 209.0], [164.004898, 67.0], [164.042099, 33.0], [165.019699, 38.0], [177.019302, 575.0], [178.021606, 83.0], [179.031403, 19.0], [188.081497, 40.0], [198.067093, 48.0], [203.034805, 113.0], [212.040497, 43.0], [215.034805, 31.0], [215.072693, 27.0], [217.050995, 24.0], [225.055496, 56.0], [226.067703, 25.0], [228.042297, 88.0], [230.022003, 28.0], [242.061005, 19.0], [243.066498, 97.0], [244.037201, 31.0], [245.041306, 27.0], [253.048401, 26.0], [256.035309, 78.0], [257.0401, 26.0], [258.015411, 23.0], [269.0448, 127.0], [270.053314, 138.0], [271.061188, 999.0], [272.031708, 35.0], [272.065613, 97.0], [273.035187, 40.0], [273.068787, 28.0], [283.026001, 44.0], [286.0401, 19.0], [287.055115, 66.0], [297.040985, 19.0], [300.024597, 37.0], [315.049988, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 226.0256 Da; putative annotation: N/A; putative formula: C7H7N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_F10:scan:155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334149", "EXTRACTSCAN": "12610", "SCANS": "12610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-6902000000-244829dd10efce7e8215"}, "peaks": [[50.3484, 19.0], [51.198101, 18.0], [59.013699, 420.0], [71.013901, 447.0], [71.734596, 25.0], [72.993103, 32.0], [73.0298, 163.0], [79.957397, 116.0], [80.916801, 39.0], [80.965103, 117.0], [83.014, 20.0], [85.029602, 255.0], [87.008698, 105.0], [89.024498, 315.0], [94.924896, 30.0], [95.014099, 185.0], [96.959999, 40.0], [97.029701, 44.0], [101.024597, 247.0], [102.761299, 19.0], [110.0252, 19.0], [113.024597, 999.0], [119.035004, 94.0], [123.290199, 20.0], [124.008003, 21.0], [125.024002, 23.0], [128.0354, 22.0], [130.089005, 20.0], [131.035095, 36.0], [131.083298, 20.0], [132.030304, 24.0], [133.050903, 344.0], [133.079697, 20.0], [136.481003, 17.0], [143.035294, 134.0], [145.709305, 17.0], [161.045807, 776.0], [163.619904, 22.0], [179.056793, 340.0], [200.021393, 20.0], [208.169006, 21.0], [221.065796, 29.0], [227.543304, 21.0], [240.788406, 20.0], [263.077606, 27.0], [331.080414, 35.0], [341.109802, 94.0], [377.088196, 615.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 311.0116 Da; putative annotation: N/A; putative formula: C13H5N5O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_108NEG:scan:5208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334150", "EXTRACTSCAN": "12611", "SCANS": "12611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-2920200000-9f041dd8a895197d75cf"}, "peaks": [[71.014397, 95.0], [72.993599, 13.0], [75.009399, 101.0], [83.014503, 16.0], [85.030296, 246.0], [87.009598, 64.0], [89.0252, 42.0], [95.014702, 66.0], [97.030197, 13.0], [99.009697, 73.0], [101.025398, 54.0], [103.004799, 36.0], [111.009697, 14.0], [113.025497, 586.0], [114.028503, 10.0], [115.004601, 12.0], [129.020599, 163.0], [131.036407, 33.0], [133.015594, 26.0], [141.020706, 18.0], [159.031403, 27.0], [173.477493, 13.0], [175.026596, 183.0], [177.042297, 877.0], [193.037506, 130.0], [194.063095, 35.0], [195.053101, 999.0], [212.037796, 11.0], [230.040298, 66.0], [256.020294, 27.0], [266.017609, 403.0], [268.014404, 121.0], [291.997314, 206.0], [293.994293, 11.0], [310.007812, 104.0], [312.005188, 44.0], [312.165009, 10.0], [488.0578, 762.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 150.0324 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334151", "EXTRACTSCAN": "12612", "SCANS": "12612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-7900000000-48b2b24f7368b7c6a9af"}, "peaks": [[51.9039, 21.0], [57.0336, 93.0], [57.7062, 23.0], [59.013, 283.0], [59.7397, 21.0], [61.987598, 188.0], [70.564903, 19.0], [71.0131, 304.0], [72.992302, 115.0], [75.008003, 105.0], [75.039597, 20.0], [79.956703, 36.0], [83.190697, 19.0], [84.021004, 19.0], [85.028999, 276.0], [87.008499, 42.0], [89.023697, 23.0], [92.080902, 36.0], [92.0858, 34.0], [95.013397, 46.0], [96.959801, 46.0], [99.0084, 91.0], [110.325203, 22.0], [113.024597, 368.0], [114.951599, 43.0], [115.039803, 26.0], [159.119797, 22.0], [163.076599, 108.0], [165.092102, 999.0], [166.679993, 20.0], [175.024704, 40.0], [177.092102, 507.0], [178.0961, 55.0], [186.587296, 21.0], [211.040894, 32.0], [272.130005, 36.0], [353.233887, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine-3-monophosphate (delta mass: 645.1695 Da; putative annotation: N/A; putative formula: C30H31NO15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "991.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334152", "EXTRACTSCAN": "12613", "SCANS": "12613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9108010000-50f872b528751f9511a7"}, "peaks": [[70.651604, 22.0], [78.959, 754.0], [91.398499, 23.0], [91.865501, 44.0], [91.8703, 26.0], [96.740196, 25.0], [96.969498, 248.0], [105.308197, 24.0], [134.046799, 87.0], [150.979797, 36.0], [346.055603, 999.0], [347.059387, 58.0], [502.758301, 27.0], [561.115417, 173.0], [969.525879, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:2456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334153", "EXTRACTSCAN": "12614", "SCANS": "12614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-b07b4210e15ccef83701"}, "peaks": [[57.033199, 291.0], [59.012402, 695.0], [63.360001, 92.0], [66.533203, 103.0], [71.012398, 379.0], [71.048798, 155.0], [72.991699, 148.0], [75.007301, 276.0], [85.028099, 999.0], [87.007202, 191.0], [95.012299, 292.0], [99.007202, 331.0], [113.022903, 709.0], [117.017799, 149.0], [120.433998, 108.0], [185.117493, 922.0], [194.464996, 118.0], [316.731812, 114.0], [324.419586, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 77.0156 Da; putative annotation: N/A; putative formula: H4N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334154", "EXTRACTSCAN": "12615", "SCANS": "12615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-1822ee3075840858fefa"}, "peaks": [[141.034698, 34.0], [142.041107, 17.0], [147.080002, 13.0], [156.062897, 14.0], [157.063995, 22.0], [167.049393, 65.0], [169.1073, 18.0], [171.079697, 18.0], [181.065796, 143.0], [182.072601, 999.0], [183.076797, 186.0], [195.0811, 19.0], [196.088593, 59.0], [197.096695, 476.0], [198.098801, 45.0], [198.109695, 15.0], [199.071594, 12.0], [200.085297, 12.0], [215.106995, 321.0], [216.110901, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 129.9632 Da; putative annotation: N/A; putative formula: C4H3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2fa_neg:scan:11234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334155", "EXTRACTSCAN": "12616", "SCANS": "12616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-3914000000-28d8fb3fe03d46faf1e3"}, "peaks": [[50.261501, 32.0], [50.284801, 34.0], [53.040699, 41.0], [53.368301, 38.0], [54.069698, 43.0], [63.001999, 37.0], [68.448799, 40.0], [71.012604, 59.0], [88.971901, 42.0], [89.023499, 168.0], [92.217796, 159.0], [101.0233, 114.0], [115.350998, 47.0], [119.033798, 132.0], [120.172699, 46.0], [128.948807, 57.0], [128.958496, 999.0], [132.939407, 43.0], [142.935699, 51.0], [143.034103, 74.0], [171.992294, 46.0], [179.054398, 198.0], [214.779099, 49.0], [249.757401, 65.0], [284.357788, 55.0], [291.202698, 48.0], [341.105591, 801.0], [365.586792, 52.0], [410.016205, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 168.0191 Da; putative annotation: N/A; putative formula: C4H9O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334156", "EXTRACTSCAN": "12617", "SCANS": "12617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw1-7901000000-0cbbf8c270c800e05a06"}, "peaks": [[59.012299, 262.0], [61.986801, 178.0], [70.659698, 164.0], [71.012299, 607.0], [74.835701, 137.0], [85.027901, 293.0], [87.007103, 218.0], [88.918297, 137.0], [89.023003, 999.0], [96.958603, 226.0], [97.602798, 136.0], [99.007103, 269.0], [101.023201, 737.0], [102.1791, 152.0], [113.022797, 803.0], [119.033401, 270.0], [131.033493, 267.0], [143.033798, 199.0], [149.044403, 617.0], [161.044907, 406.0], [179.055099, 287.0], [188.980606, 229.0], [191.055206, 340.0], [293.090088, 201.0], [347.076996, 646.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 145.0741 Da; putative annotation: N/A; putative formula: C6H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_3wk_4_of_4_MeOHExt__Run27:scan:893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334157", "EXTRACTSCAN": "12618", "SCANS": "12618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000000-9a1e2e00a23791c0568d"}, "peaks": [[59.012402, 999.0], [60.0158, 10.0], [61.9869, 35.0], [71.012398, 66.0], [73.028, 11.0], [85.028198, 12.0], [89.022903, 37.0], [101.023003, 63.0], [113.023102, 47.0], [119.033501, 12.0], [143.033997, 21.0], [150.041199, 23.0], [159.028702, 21.0], [161.044601, 476.0], [162.048004, 10.0], [179.055405, 10.0], [188.055801, 92.0], [246.098404, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 282.2562 Da; putative annotation: N/A; putative formula: C18H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P8_NEG:scan:8276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334158", "EXTRACTSCAN": "12619", "SCANS": "12619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8958000000-94ecf723d566a753d713"}, "peaks": [[51.959599, 116.0], [53.440899, 84.0], [54.3125, 89.0], [55.693199, 101.0], [57.431198, 85.0], [60.1008, 75.0], [63.739101, 98.0], [66.360497, 89.0], [69.743301, 101.0], [72.332497, 87.0], [84.005402, 95.0], [98.523102, 110.0], [100.033798, 96.0], [113.059502, 180.0], [135.080002, 321.0], [136.557999, 88.0], [153.090103, 117.0], [163.038605, 101.0], [178.5392, 85.0], [179.050003, 111.0], [188.044098, 90.0], [215.872498, 85.0], [251.9758, 103.0], [281.248413, 520.0], [311.130402, 135.0], [329.139313, 999.0], [570.293396, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 537.5112 Da; putative annotation: N/A; putative formula: C34H67NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1238.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Nov_m13:scan:2010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334159", "EXTRACTSCAN": "12620", "SCANS": "12620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0090000600-dec09e4dfd19adf4347a"}, "peaks": [[140.010895, 37.0], [163.0159, 12.0], [196.037704, 32.0], [239.238297, 25.0], [253.2173, 39.0], [255.232803, 100.0], [256.235901, 12.0], [279.233093, 35.0], [280.235413, 11.0], [281.248505, 999.0], [282.251892, 137.0], [283.260406, 11.0], [418.274689, 23.0], [436.282501, 43.0], [437.285797, 11.0], [698.511414, 31.0], [699.51532, 19.0], [700.529419, 730.0], [701.532715, 253.0], [702.536072, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 185.0093 Da; putative annotation: N/A; putative formula: C3H8NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334160", "EXTRACTSCAN": "12621", "SCANS": "12621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-2e5e16a94e6ed6e47c08"}, "peaks": [[72.045197, 17.0], [74.024498, 119.0], [84.045197, 92.0], [98.024498, 80.0], [104.035103, 65.0], [116.035004, 390.0], [146.045593, 999.0], [146.051498, 19.0], [146.055603, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (delta mass: 42.0112 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098376_n:scan:1410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334161", "EXTRACTSCAN": "12622", "SCANS": "12622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-9341120000-12b4a31e107cb4e98787"}, "peaks": [[57.0327, 133.0], [59.012199, 339.0], [71.012299, 258.0], [72.9916, 537.0], [73.027802, 141.0], [78.957603, 143.0], [80.625298, 107.0], [85.027901, 280.0], [87.007103, 161.0], [87.043999, 132.0], [89.023003, 110.0], [101.023201, 175.0], [113.022697, 190.0], [125.058701, 166.0], [134.157196, 111.0], [149.548798, 100.0], [177.194702, 137.0], [252.288803, 132.0], [299.165985, 999.0], [315.6716, 125.0], [344.439301, 116.0], [353.167694, 109.0], [461.220001, 373.0], [575.249023, 349.0], [593.265686, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 104.0472 Da; putative annotation: THREITOL; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_H2:scan:82", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334162", "EXTRACTSCAN": "12623", "SCANS": "12623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-7920000000-2c3f2742f6c9c16a3030"}, "peaks": [[57.033798, 117.0], [59.0131, 873.0], [71.013199, 131.0], [72.992401, 69.0], [73.028801, 61.0], [75.008003, 78.0], [78.958397, 76.0], [80.9646, 63.0], [83.049599, 115.0], [85.028999, 108.0], [85.065598, 65.0], [87.0084, 74.0], [89.023903, 140.0], [95.049896, 59.0], [96.959801, 76.0], [97.029198, 74.0], [99.008499, 134.0], [99.0448, 80.0], [101.0242, 64.0], [103.014801, 84.0], [103.039803, 434.0], [107.050003, 55.0], [111.045197, 63.0], [112.985497, 84.0], [113.0243, 85.0], [115.040001, 63.0], [123.045097, 73.0], [125.0606, 100.0], [127.040199, 57.0], [129.055801, 58.0], [131.0345, 71.0], [131.071198, 999.0], [137.060898, 51.0], [139.040298, 54.0], [139.076401, 64.0], [151.040604, 64.0], [151.076706, 56.0], [153.055405, 99.0], [165.056, 56.0], [177.055298, 74.0], [195.065796, 90.0], [221.080307, 70.0], [221.119293, 61.0], [223.027695, 102.0], [239.092896, 59.0], [239.129501, 60.0], [283.048187, 108.0], [283.084686, 227.0], [283.119904, 207.0], [283.155792, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 102.0318 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_4:scan:862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334163", "EXTRACTSCAN": "12624", "SCANS": "12624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9810000000-806d70509b4839a6e3ed"}, "peaks": [[56.126202, 121.0], [59.012501, 783.0], [59.219898, 84.0], [59.519402, 96.0], [71.012398, 104.0], [73.027901, 599.0], [74.318398, 143.0], [100.039101, 999.0], [100.252098, 97.0], [101.023201, 244.0], [113.891296, 92.0], [119.033997, 174.0], [123.841202, 110.0], [173.837708, 110.0], [200.785095, 109.0], [203.608398, 124.0], [292.253296, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 296.0905 Da; putative annotation: (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid; putative formula: C14H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334164", "EXTRACTSCAN": "12625", "SCANS": "12625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9620100000-b6301f1d898a422da38e"}, "peaks": [[54.5182, 48.0], [55.018501, 69.0], [56.263, 41.0], [59.013699, 627.0], [70.969398, 54.0], [71.013901, 999.0], [72.993103, 54.0], [73.029602, 82.0], [79.957497, 51.0], [80.965202, 105.0], [82.935799, 45.0], [83.014099, 74.0], [85.029404, 484.0], [87.008904, 116.0], [89.024597, 348.0], [95.014, 68.0], [96.960098, 110.0], [97.029404, 87.0], [99.009201, 114.0], [101.024399, 693.0], [107.050201, 275.0], [108.827797, 47.0], [109.016998, 84.0], [113.024597, 315.0], [113.035599, 61.0], [119.035103, 78.0], [125.024597, 190.0], [128.035904, 57.0], [130.087494, 106.0], [143.035202, 198.0], [151.040298, 106.0], [161.045898, 317.0], [176.393707, 46.0], [179.057297, 67.0], [210.078598, 75.0], [221.067596, 206.0], [227.139206, 57.0], [245.0672, 241.0], [263.077698, 237.0], [323.099304, 197.0], [443.516205, 51.0], [475.151489, 343.0], [475.210907, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 246.0449 Da; putative annotation: N/A; putative formula: C13H11O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334165", "EXTRACTSCAN": "12626", "SCANS": "12626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-802fc05c50a3f956b08a"}, "peaks": [[57.034302, 15.0], [59.013599, 88.0], [71.013702, 114.0], [72.992996, 168.0], [73.029404, 20.0], [75.008499, 14.0], [78.958702, 17.0], [85.029404, 268.0], [87.008499, 16.0], [89.0243, 97.0], [95.013702, 84.0], [99.008797, 21.0], [101.0243, 41.0], [103.003601, 73.0], [113.024399, 999.0], [115.003601, 52.0], [129.019196, 30.0], [131.035004, 56.0], [133.014206, 111.0], [140.011795, 29.0], [153.070908, 24.0], [157.014404, 31.0], [169.065903, 14.0], [175.024597, 159.0], [183.081497, 16.0], [191.998596, 25.0], [193.035202, 212.0], [204.034195, 70.0], [219.057999, 235.0], [236.024399, 72.0], [263.049286, 13.0], [371.191589, 11.0], [378.212189, 18.0], [439.265686, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 672.3732 Da; putative annotation: N/A; putative formula: C45H53O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334166", "EXTRACTSCAN": "12627", "SCANS": "12627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5700301900-d992b6d8f1e29d1c1b7e"}, "peaks": [[59.012402, 44.0], [66.909401, 19.0], [67.925598, 67.0], [67.929497, 53.0], [71.012497, 191.0], [73.028, 68.0], [77.110603, 20.0], [85.028099, 63.0], [89.023003, 56.0], [96.989098, 23.0], [99.0075, 46.0], [101.023201, 270.0], [101.042198, 22.0], [113.023201, 131.0], [113.426498, 21.0], [140.706802, 23.0], [158.794693, 23.0], [159.029602, 47.0], [161.044296, 246.0], [179.055893, 24.0], [182.708298, 20.0], [205.021896, 24.0], [293.123688, 38.0], [325.843811, 22.0], [377.233704, 21.0], [392.240997, 22.0], [461.290894, 28.0], [479.300812, 324.0], [548.792725, 25.0], [591.335083, 26.0], [625.36377, 50.0], [641.357178, 98.0], [787.26532, 47.0], [787.413513, 999.0], [833.17688, 23.0], [833.422424, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 607.4092 Da; putative annotation: N/A; putative formula: C35H61NO3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "768.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334167", "EXTRACTSCAN": "12628", "SCANS": "12628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8900010700-942274936ddb87eaf19d"}, "peaks": [[54.761799, 20.0], [55.377701, 15.0], [58.004601, 25.0], [59.009899, 18.0], [59.012501, 172.0], [65.646599, 16.0], [70.523201, 16.0], [71.012497, 332.0], [72.9916, 19.0], [73.028099, 120.0], [77.905899, 15.0], [83.012604, 29.0], [85.028099, 116.0], [89.023201, 81.0], [90.475601, 16.0], [95.012398, 17.0], [99.007401, 59.0], [99.043701, 18.0], [101.023102, 406.0], [103.038902, 61.0], [113.0233, 185.0], [113.034897, 19.0], [119.034103, 22.0], [129.018494, 16.0], [140.7388, 14.0], [143.033905, 24.0], [159.028793, 68.0], [160.044296, 19.0], [161.044495, 346.0], [163.059998, 39.0], [177.180603, 15.0], [402.555298, 18.0], [576.391907, 154.0], [648.401428, 18.0], [722.448425, 999.0], [768.453979, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 739.4519 Da; putative annotation: N/A; putative formula: C40H61N5O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "900.497000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334168", "EXTRACTSCAN": "12629", "SCANS": "12629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5800030290-dba6bf24f698fd2e9fa9"}, "peaks": [[68.095299, 54.0], [69.665901, 12.0], [70.967796, 12.0], [71.012497, 191.0], [72.991699, 15.0], [73.028198, 70.0], [80.002502, 14.0], [83.012604, 21.0], [85.028198, 80.0], [89.023102, 88.0], [99.007004, 28.0], [100.798897, 12.0], [101.023102, 239.0], [103.038696, 48.0], [113.023201, 95.0], [119.033401, 25.0], [127.038803, 44.0], [131.0336, 33.0], [143.033707, 28.0], [145.049301, 26.0], [159.028702, 45.0], [161.044495, 245.0], [163.059494, 40.0], [190.745193, 11.0], [191.054993, 35.0], [193.662994, 12.0], [252.539093, 13.0], [405.431213, 14.0], [534.571106, 14.0], [539.937317, 14.0], [576.390381, 401.0], [596.967224, 14.0], [722.447876, 328.0], [854.490112, 999.0], [855.49707, 19.0], [876.939087, 15.0], [900.500977, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 100.9517 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334169", "EXTRACTSCAN": "12630", "SCANS": "12630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-4900000000-f232a697ba81c8491289"}, "peaks": [[53.128399, 54.0], [61.432098, 53.0], [61.634998, 64.0], [66.538002, 57.0], [67.052902, 50.0], [72.045097, 49.0], [74.024399, 435.0], [80.9711, 55.0], [84.044899, 170.0], [85.068298, 51.0], [98.024101, 154.0], [104.034798, 84.0], [104.311501, 53.0], [116.035004, 578.0], [117.927902, 152.0], [129.330795, 53.0], [138.563202, 50.0], [146.045593, 999.0], [165.242401, 57.0], [173.455093, 152.0], [173.4646, 215.0], [195.509201, 57.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 278.1363 Da; putative annotation: N/A; putative formula: C12H22O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:8186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334170", "EXTRACTSCAN": "12631", "SCANS": "12631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8975000000-7dd26b46870b9a45d77d"}, "peaks": [[50.3326, 19.0], [50.359501, 17.0], [51.8606, 16.0], [54.811298, 16.0], [56.052898, 17.0], [57.033901, 25.0], [57.233398, 16.0], [58.3391, 16.0], [59.0131, 198.0], [61.597198, 17.0], [62.842899, 16.0], [71.013298, 246.0], [71.096603, 19.0], [72.995903, 19.0], [73.0289, 110.0], [83.013298, 69.0], [85.028999, 91.0], [87.008499, 22.0], [88.0569, 22.0], [89.024101, 199.0], [95.506203, 20.0], [97.171303, 22.0], [99.008598, 50.0], [101.0242, 517.0], [107.969398, 22.0], [113.0243, 188.0], [119.034897, 29.0], [125.0242, 59.0], [131.034897, 86.0], [143.035095, 33.0], [149.045502, 48.0], [159.029907, 49.0], [161.045303, 234.0], [169.014404, 29.0], [174.956299, 37.0], [190.747498, 21.0], [249.134094, 999.0], [261.134186, 43.0], [291.345215, 19.0], [300.998901, 220.0], [308.929504, 24.0], [310.021088, 23.0], [320.795898, 24.0], [395.191986, 583.0], [399.754608, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 288.1937 Da; putative annotation: N/A; putative formula: C15H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:11399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334171", "EXTRACTSCAN": "12632", "SCANS": "12632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-5910000000-6b1ad645eb330b4a859a"}, "peaks": [[50.7374, 58.0], [57.033901, 84.0], [59.013199, 306.0], [69.4114, 59.0], [71.013199, 697.0], [73.0289, 203.0], [74.935501, 60.0], [85.029297, 300.0], [85.868301, 73.0], [87.008499, 137.0], [89.024101, 159.0], [90.836403, 72.0], [91.039703, 149.0], [101.0242, 613.0], [113.0243, 493.0], [116.396698, 68.0], [119.534302, 66.0], [124.752502, 67.0], [125.024399, 102.0], [143.034897, 73.0], [153.876907, 67.0], [159.029907, 143.0], [161.045395, 999.0], [161.050995, 89.0], [164.249298, 79.0], [165.128296, 815.0], [169.014404, 121.0], [184.991592, 70.0], [187.0979, 270.0], [265.143585, 95.0], [277.129211, 512.0], [287.223999, 112.0], [303.146393, 111.0], [328.22171, 117.0], [351.845215, 73.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 281.1558 Da; putative annotation: N/A; putative formula: C14H23N3OS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:8187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334172", "EXTRACTSCAN": "12633", "SCANS": "12633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-5895000000-6b94bbc9842f54225cce"}, "peaks": [[55.405899, 29.0], [55.688999, 28.0], [59.013199, 171.0], [71.013298, 257.0], [73.0289, 124.0], [74.035301, 34.0], [83.013298, 84.0], [85.029099, 162.0], [85.532402, 35.0], [86.719803, 35.0], [87.008499, 49.0], [87.502502, 34.0], [89.024101, 116.0], [99.008698, 71.0], [101.0242, 603.0], [102.027603, 44.0], [106.550201, 35.0], [113.0243, 206.0], [125.0242, 41.0], [125.898804, 37.0], [135.045303, 93.0], [143.035095, 44.0], [150.293503, 41.0], [159.029694, 67.0], [161.045395, 397.0], [169.014008, 38.0], [173.750702, 40.0], [207.0672, 39.0], [229.048401, 245.0], [230.296097, 38.0], [249.134201, 999.0], [249.146301, 72.0], [250.137497, 217.0], [251.139694, 46.0], [272.669495, 33.0], [288.700592, 36.0], [299.991486, 144.0], [300.998108, 176.0], [302.001709, 134.0], [395.191803, 543.0], [396.195496, 192.0], [397.198486, 62.0], [399.035706, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PG(18:0_18:1) - [2.3-dihydroxypropoxy][2-[octadec-9-enoyloxy]-3-(octadecanoyloxy)propoxy]phosphinic acid (delta mass: 81.9953 Da; putative annotation: N/A; putative formula: C6H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.545000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_33.47:scan:2008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334173", "EXTRACTSCAN": "12634", "SCANS": "12634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0030000920-5364ac41f09f4b6f4124"}, "peaks": [[152.996902, 29.0], [279.227997, 21.0], [281.247101, 297.0], [283.264496, 133.0], [327.224701, 17.0], [419.253815, 15.0], [419.295685, 13.0], [493.300415, 10.0], [727.500916, 20.0], [772.512024, 17.0], [773.080078, 12.0], [775.54187, 999.0], [783.573486, 37.0], [797.540222, 28.0], [797.567383, 31.0], [811.497986, 21.0], [811.544373, 31.0], [857.466614, 40.0], [857.508179, 74.0], [857.53772, 43.0], [857.583984, 37.0], [857.606018, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(16:1_18:1) - [3-[hexadec-9-enoyloxy]-2-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 68.0039 Da; putative annotation: N/A; putative formula: C7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_90.POOL.5:scan:1350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334174", "EXTRACTSCAN": "12635", "SCANS": "12635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0010000091-d69d9c1980eb2af98941"}, "peaks": [[152.994095, 12.0], [223.001999, 11.0], [241.009903, 35.0], [253.219193, 40.0], [281.249298, 51.0], [299.257294, 27.0], [417.241608, 34.0], [579.296387, 27.0], [827.558289, 21.0], [833.513977, 999.0], [901.542297, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 249.1367 Da; putative annotation: N/A; putative formula: C14H19NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A12:scan:748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334175", "EXTRACTSCAN": "12636", "SCANS": "12636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0i-3910000000-2b133df05c032fe3a848"}, "peaks": [[54.622002, 119.0], [59.013199, 543.0], [60.823299, 119.0], [63.135899, 119.0], [71.013298, 534.0], [73.029099, 140.0], [75.859001, 149.0], [80.1269, 121.0], [85.094299, 118.0], [89.0242, 805.0], [93.194199, 135.0], [101.024597, 456.0], [113.024597, 530.0], [119.035103, 340.0], [125.097099, 366.0], [126.100899, 176.0], [128.6465, 137.0], [143.034805, 262.0], [151.077393, 248.0], [152.084396, 359.0], [153.0923, 999.0], [153.2146, 146.0], [161.046204, 452.0], [169.087204, 889.0], [169.248901, 128.0], [170.091003, 519.0], [179.056702, 617.0], [205.123596, 481.0], [223.133804, 302.0], [385.187012, 724.0], [414.911194, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 433.9439 Da; putative annotation: N/A; putative formula: C14H10O10S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334176", "EXTRACTSCAN": "12637", "SCANS": "12637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvu-2900000000-e5a9005a4700483795d6"}, "peaks": [[59.013199, 141.0], [71.013603, 332.0], [73.027702, 103.0], [83.013199, 107.0], [85.028702, 324.0], [85.0653, 104.0], [87.009102, 133.0], [89.0242, 609.0], [93.033401, 93.0], [97.029099, 86.0], [99.0084, 129.0], [101.0242, 688.0], [103.004402, 124.0], [109.029198, 142.0], [110.0252, 67.0], [113.0243, 282.0], [113.0597, 103.0], [115.0392, 237.0], [117.034103, 193.0], [119.035698, 139.0], [119.049301, 887.0], [121.029297, 251.0], [123.043503, 188.0], [125.023697, 364.0], [129.016907, 115.0], [131.070999, 83.0], [135.047195, 135.0], [137.023697, 192.0], [139.039795, 186.0], [145.029099, 570.0], [149.024002, 76.0], [151.038406, 137.0], [153.018402, 100.0], [159.029099, 74.0], [161.022003, 213.0], [161.050797, 101.0], [163.0392, 663.0], [165.019501, 149.0], [167.034302, 273.0], [173.046707, 197.0], [175.060898, 999.0], [177.022598, 85.0], [179.034393, 190.0], [191.021896, 83.0], [191.055603, 991.0], [235.119705, 146.0], [289.073395, 184.0], [319.086609, 74.0], [339.0495, 146.0], [513.105591, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 114.032 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334177", "EXTRACTSCAN": "12638", "SCANS": "12638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9422000000-f23625a09352545c5828"}, "peaks": [[52.807598, 12.0], [57.033401, 14.0], [59.012798, 999.0], [69.033501, 35.0], [71.012802, 123.0], [72.992104, 28.0], [73.028503, 17.0], [75.003197, 15.0], [75.007797, 185.0], [85.028397, 170.0], [87.007896, 120.0], [89.023399, 217.0], [94.028999, 16.0], [95.013, 60.0], [97.028603, 80.0], [99.007698, 89.0], [99.924797, 13.0], [101.0233, 57.0], [103.0028, 36.0], [111.007797, 31.0], [113.023499, 446.0], [115.002602, 22.0], [117.018402, 60.0], [119.033997, 25.0], [128.034103, 34.0], [129.018707, 67.0], [131.033997, 45.0], [133.029495, 11.0], [141.018402, 41.0], [147.029602, 13.0], [149.044601, 25.0], [157.013504, 14.0], [161.045303, 15.0], [166.929993, 12.0], [175.024094, 42.0], [180.065994, 26.0], [185.056595, 12.0], [205.071396, 31.0], [231.050705, 34.0], [232.1483, 11.0], [238.9534, 16.0], [249.061493, 300.0], [267.072388, 54.0], [291.071411, 63.0], [309.082489, 607.0], [309.116486, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 344.1836 Da; putative annotation: N/A; putative formula: C17H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:10800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334178", "EXTRACTSCAN": "12639", "SCANS": "12639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h70-7903000000-3549e223e33938a36e56"}, "peaks": [[52.029598, 52.0], [52.651402, 51.0], [59.013302, 552.0], [62.387699, 54.0], [71.013397, 831.0], [72.016701, 87.0], [73.029099, 325.0], [83.013603, 70.0], [85.029099, 367.0], [87.0084, 63.0], [89.024101, 620.0], [91.913902, 170.0], [95.013603, 116.0], [97.029198, 60.0], [98.037201, 56.0], [99.008698, 149.0], [101.0243, 923.0], [105.619797, 61.0], [113.024498, 589.0], [114.027702, 64.0], [125.024498, 183.0], [127.930099, 54.0], [131.034897, 562.0], [142.418503, 65.0], [143.035004, 83.0], [149.045303, 86.0], [159.029495, 140.0], [160.062805, 62.0], [161.045502, 791.0], [162.048798, 141.0], [167.107895, 132.0], [168.688599, 62.0], [169.014496, 139.0], [178.998505, 100.0], [183.163498, 59.0], [191.055893, 145.0], [206.586395, 73.0], [232.344299, 66.0], [302.778992, 59.0], [305.343201, 63.0], [327.181213, 999.0], [328.184814, 204.0], [329.029907, 404.0], [349.683502, 75.0], [414.669495, 66.0], [459.223114, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 148.0521 Da; putative annotation: N/A; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097050_n:scan:744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334179", "EXTRACTSCAN": "12640", "SCANS": "12640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-6901000000-965efbaddeeb75048162"}, "peaks": [[56.619801, 134.0], [59.012199, 649.0], [70.220497, 153.0], [71.012199, 368.0], [71.023399, 218.0], [72.991501, 142.0], [89.022797, 549.0], [97.265602, 155.0], [102.9468, 208.0], [113.023399, 229.0], [121.429604, 164.0], [131.070099, 352.0], [147.044495, 999.0], [149.780899, 174.0], [150.8461, 150.0], [170.054993, 159.0], [173.0811, 502.0], [180.066101, 194.0], [191.082306, 255.0], [202.607193, 152.0], [237.697098, 170.0], [327.137512, 505.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside (delta mass: 72.0216 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:28:scan:3778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334180", "EXTRACTSCAN": "12641", "SCANS": "12641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9500000000-14f1dd8c03c8ec8512ad"}, "peaks": [[71.014, 801.0], [72.993301, 59.0], [73.029701, 94.0], [75.009003, 206.0], [83.014198, 93.0], [85.029999, 999.0], [86.001297, 21.0], [87.0093, 205.0], [87.014397, 17.0], [89.025101, 428.0], [89.030403, 22.0], [95.014603, 272.0], [97.030403, 21.0], [99.009697, 346.0], [99.016197, 13.0], [101.025299, 576.0], [112.017799, 14.0], [113.025703, 523.0], [115.004997, 11.0], [119.035599, 126.0], [124.272598, 11.0], [125.025299, 18.0], [131.035202, 196.0], [139.003693, 75.0], [143.034195, 70.0], [157.013306, 12.0], [159.0289, 44.0], [161.044495, 287.0], [179.054306, 52.0], [207.465393, 10.0], [221.066101, 275.0], [482.581604, 11.0], [586.279114, 14.0], [688.562805, 11.0], [957.508118, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 122.0368 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_E10:scan:703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334181", "EXTRACTSCAN": "12642", "SCANS": "12642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-2920000000-d157c559d3439f324451"}, "peaks": [[58.694099, 81.0], [59.0131, 179.0], [71.013199, 130.0], [71.367104, 77.0], [72.657204, 76.0], [83.013397, 114.0], [85.007401, 99.0], [90.111298, 94.0], [109.029404, 241.0], [113.024498, 128.0], [121.029503, 219.0], [125.0242, 184.0], [125.097298, 103.0], [137.023697, 126.0], [149.024796, 150.0], [153.018906, 536.0], [153.055801, 169.0], [169.087006, 220.0], [174.651794, 106.0], [175.0401, 114.0], [187.039505, 94.0], [191.0354, 143.0], [195.029999, 112.0], [196.037506, 125.0], [197.045303, 999.0], [203.070694, 123.0], [207.768402, 91.0], [211.062805, 121.0], [239.055695, 797.0], [310.144196, 92.0], [315.088409, 112.0], [359.075287, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_D9_n:scan:22", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334182", "EXTRACTSCAN": "12643", "SCANS": "12643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-b90062db9ed94a8b1c6d"}, "peaks": [[50.657001, 18.0], [51.592098, 20.0], [51.715599, 18.0], [56.505402, 17.0], [59.6996, 22.0], [72.750603, 19.0], [75.296097, 18.0], [79.523697, 18.0], [82.995499, 19.0], [85.876198, 20.0], [87.509003, 20.0], [108.021797, 19.0], [123.043999, 174.0], [130.991394, 24.0], [136.937302, 19.0], [140.658798, 21.0], [144.138794, 21.0], [147.779205, 24.0], [151.039001, 999.0], [163.304901, 22.0], [169.049805, 138.0], [191.019394, 74.0], [196.082306, 20.0], [205.126999, 23.0], [215.749496, 22.0], [219.014694, 38.0], [236.996094, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 58.0045 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "125.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_45_st2a_FR_3h_5ul_ddms2:scan:2515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334183", "EXTRACTSCAN": "12644", "SCANS": "12644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-9400000000-d08d175584878e45972a"}, "peaks": [[51.069199, 90.0], [51.532299, 90.0], [52.124901, 101.0], [52.4786, 107.0], [56.351898, 83.0], [58.484699, 98.0], [58.937401, 96.0], [60.2444, 92.0], [63.567402, 101.0], [65.997398, 807.0], [67.028999, 999.0], [68.013, 373.0], [68.468399, 97.0], [68.995903, 93.0], [69.098297, 101.0], [69.270203, 89.0], [69.974403, 96.0], [70.894897, 79.0], [76.347198, 103.0], [81.044502, 199.0], [81.766197, 93.0], [82.028801, 155.0], [82.039902, 351.0], [83.023804, 189.0], [97.028397, 148.0], [97.039497, 282.0], [98.023598, 333.0], [100.437698, 104.0], [101.023102, 200.0], [113.357498, 124.0], [113.414299, 120.0], [114.580704, 104.0], [119.770798, 101.0], [123.004997, 117.0], [124.997902, 199.0], [125.0233, 597.0], [125.0345, 884.0], [125.059502, 279.0], [125.071098, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 128.0111 Da; putative annotation: N/A; putative formula: C5H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334184", "EXTRACTSCAN": "12645", "SCANS": "12645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3920010000-ad62ce419dfa30386e9f"}, "peaks": [[56.377499, 11.0], [59.012199, 25.0], [59.013699, 309.0], [59.683399, 22.0], [67.769402, 11.0], [71.013901, 79.0], [84.621498, 13.0], [87.008904, 51.0], [89.021599, 18.0], [89.024597, 215.0], [91.878403, 14.0], [97.359001, 15.0], [101.024597, 129.0], [112.985802, 212.0], [113.024597, 85.0], [116.928596, 16.0], [119.035103, 44.0], [127.001503, 999.0], [143.035095, 45.0], [149.045303, 21.0], [153.017105, 40.0], [154.974304, 30.0], [157.558594, 17.0], [161.0457, 65.0], [165.017197, 25.0], [179.056396, 319.0], [219.369202, 38.0], [221.066895, 145.0], [222.961502, 74.0], [227.1147, 14.0], [243.048996, 124.0], [248.960693, 16.0], [273.058685, 24.0], [290.948792, 47.0], [341.110596, 14.0], [420.999695, 19.0], [503.161804, 270.0], [525.143677, 92.0], [571.149719, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 504.1931 Da; putative annotation: N/A; putative formula: C25H32N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8403:scan:364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334185", "EXTRACTSCAN": "12646", "SCANS": "12646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900010000-2617e8c47d8a9f5d9bc3"}, "peaks": [[89.023003, 20.0], [101.024803, 29.0], [103.055, 14.0], [107.050301, 15.0], [113.023399, 46.0], [119.034302, 19.0], [121.064598, 60.0], [131.049103, 476.0], [132.053497, 16.0], [134.036606, 15.0], [147.044403, 999.0], [148.0466, 22.0], [149.060104, 736.0], [150.063293, 39.0], [161.047394, 30.0], [175.038803, 544.0], [176.043396, 17.0], [179.055099, 41.0], [193.0495, 320.0], [194.053802, 17.0], [235.113007, 39.0], [253.086594, 52.0], [279.102692, 49.0], [297.11319, 103.0], [298.116913, 11.0], [341.103302, 152.0], [342.108307, 19.0], [355.10379, 163.0], [356.110107, 14.0], [503.15741, 383.0], [504.162994, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vincosamide (delta mass: 498.2227 Da; putative annotation: N/A; putative formula: C24H30N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8494:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334186", "EXTRACTSCAN": "12647", "SCANS": "12647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0294300000-68c41caf6a8346dbc37f"}, "peaks": [[113.026001, 17.0], [122.024597, 41.0], [169.076904, 194.0], [174.055801, 33.0], [179.057999, 24.0], [183.090195, 13.0], [221.107895, 14.0], [235.088196, 22.0], [237.103897, 15.0], [265.098999, 999.0], [266.102112, 60.0], [275.116913, 13.0], [317.130798, 462.0], [318.133392, 31.0], [335.1409, 51.0], [497.194, 358.0], [498.199402, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 42.0101 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097009_n:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334187", "EXTRACTSCAN": "12648", "SCANS": "12648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-3920000000-83fd2ad873c94db9dce0"}, "peaks": [[59.012299, 336.0], [69.032997, 100.0], [70.801498, 59.0], [71.399597, 73.0], [77.615799, 67.0], [85.122704, 64.0], [95.012199, 83.0], [96.9589, 476.0], [98.954697, 82.0], [99.007301, 86.0], [109.028702, 114.0], [111.0075, 204.0], [121.028297, 205.0], [121.180801, 90.0], [123.007797, 107.0], [123.0439, 328.0], [123.080299, 115.0], [124.015297, 384.0], [137.023499, 101.0], [138.329803, 74.0], [138.989502, 74.0], [139.002396, 93.0], [139.038895, 367.0], [143.034393, 178.0], [148.489105, 83.0], [149.022797, 128.0], [149.059692, 139.0], [152.010605, 269.0], [163.0392, 87.0], [167.034103, 714.0], [167.070496, 92.0], [168.029297, 121.0], [183.029694, 74.0], [202.524307, 81.0], [211.025299, 999.0], [211.062103, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 180.0655 Da; putative annotation: N/A; putative formula: C7H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:6525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334188", "EXTRACTSCAN": "12649", "SCANS": "12649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8910000000-c1a4885a7388ff2b4544"}, "peaks": [[55.018501, 51.0], [57.0341, 70.0], [57.486301, 44.0], [59.013599, 364.0], [69.0345, 60.0], [71.013702, 875.0], [73.029404, 189.0], [83.013496, 127.0], [85.029404, 358.0], [87.0084, 51.0], [89.0242, 322.0], [95.013802, 242.0], [97.029503, 186.0], [101.024101, 469.0], [113.0242, 999.0], [119.034897, 119.0], [128.832504, 45.0], [143.034393, 135.0], [148.973801, 56.0], [161.045303, 841.0], [179.055801, 304.0], [180.259399, 47.0], [214.186798, 300.0], [221.065903, 80.0], [237.535706, 53.0], [248.491104, 46.0], [256.102905, 57.0], [304.878906, 102.0], [434.804291, 63.0], [675.289917, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 177.0638 Da; putative annotation: N/A; putative formula: C6H11NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:3479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334189", "EXTRACTSCAN": "12650", "SCANS": "12650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-8900000000-543148d4539167b44921"}, "peaks": [[58.028999, 99.0], [58.0294, 126.0], [58.0298, 116.0], [59.012199, 116.0], [59.0126, 364.0], [59.013, 629.0], [59.0135, 787.0], [59.013901, 577.0], [59.014301, 314.0], [59.014801, 88.0], [71.012199, 125.0], [71.012802, 303.0], [71.013397, 495.0], [71.013901, 501.0], [71.014503, 321.0], [71.015099, 153.0], [72.991898, 176.0], [72.9925, 311.0], [72.993103, 396.0], [72.993698, 294.0], [72.994202, 160.0], [82.029099, 92.0], [82.0298, 104.0], [83.013702, 101.0], [83.014503, 86.0], [89.0233, 180.0], [89.024101, 308.0], [89.024902, 321.0], [89.025703, 204.0], [100.038002, 294.0], [100.039001, 635.0], [100.039902, 999.0], [100.040901, 985.0], [100.041801, 624.0], [100.042801, 287.0], [101.0224, 296.0], [101.0233, 517.0], [101.0243, 657.0], [101.025299, 496.0], [101.026199, 284.0], [101.027199, 93.0], [119.031601, 130.0], [119.032799, 349.0], [119.033997, 591.0], [119.035301, 686.0], [119.036499, 474.0], [119.037697, 244.0], [239.086304, 88.0], [245.3965, 84.0], [245.400101, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 342.2413 Da; putative annotation: N/A; putative formula: C20H38S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:4332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334190", "EXTRACTSCAN": "12651", "SCANS": "12651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zi0-3591100000-fb4b9db94b56ba90cc7f"}, "peaks": [[64.754501, 11.0], [71.012802, 27.0], [78.958, 759.0], [78.965698, 13.0], [96.968697, 72.0], [99.043999, 44.0], [105.161697, 10.0], [110.9841, 78.0], [113.059799, 11.0], [125.096298, 11.0], [134.983994, 11.0], [141.018494, 24.0], [152.994995, 999.0], [155.010803, 36.0], [171.005707, 12.0], [183.103302, 20.0], [213.016602, 374.0], [213.039902, 14.0], [223.001495, 18.0], [241.011902, 308.0], [255.028107, 27.0], [259.022614, 923.0], [267.196899, 222.0], [269.08139, 13.0], [279.028015, 12.0], [297.037903, 92.0], [297.110901, 112.0], [301.033813, 11.0], [303.134796, 17.0], [303.1698, 12.0], [315.048615, 133.0], [331.042786, 21.0], [333.060913, 15.0], [357.059601, 44.0], [387.071198, 47.0], [401.086395, 27.0], [415.101807, 139.0], [429.116089, 34.0], [441.155609, 39.0], [499.157104, 19.0], [527.186523, 10.0], [583.255676, 38.0], [601.264404, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 61.99 Da; putative annotation: N/A; putative formula: C3H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:1490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334191", "EXTRACTSCAN": "12652", "SCANS": "12652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-1900000000-98d346c83b7147b445e3"}, "peaks": [[87.008499, 258.0], [95.0494, 77.0], [111.010101, 42.0], [111.080803, 999.0], [121.0345, 87.0], [122.037598, 175.0], [135.0448, 184.0], [137.062103, 672.0], [162.841003, 303.0], [164.833603, 102.0], [164.846207, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl_acetic_acid (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:047_p4_60min_VM_UR_Claudia_r1_DDA_NEG:scan:571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334192", "EXTRACTSCAN": "12653", "SCANS": "12653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9300000000-b0aeafc209d61655effb"}, "peaks": [[55.842701, 45.0], [55.845299, 100.0], [55.848499, 84.0], [55.8522, 49.0], [55.854698, 70.0], [55.8573, 147.0], [55.859901, 101.0], [55.8629, 88.0], [55.865601, 106.0], [55.8694, 39.0], [55.875099, 158.0], [55.877998, 139.0], [55.888, 78.0], [55.894798, 62.0], [55.899399, 99.0], [55.91, 81.0], [55.914501, 42.0], [55.921902, 81.0], [55.933899, 74.0], [55.945702, 58.0], [55.957901, 43.0], [71.727699, 49.0], [71.741302, 76.0], [71.745102, 78.0], [71.749901, 60.0], [71.7528, 58.0], [71.762604, 41.0], [71.767097, 101.0], [71.770897, 57.0], [71.7771, 54.0], [71.7854, 63.0], [71.802299, 72.0], [71.812202, 39.0], [71.820198, 43.0], [71.829903, 43.0], [85.333702, 48.0], [85.338699, 66.0], [94.867699, 43.0], [95.512001, 70.0], [95.5233, 47.0], [95.538696, 57.0], [95.545799, 60.0], [95.572502, 40.0], [95.599503, 50.0], [95.642303, 41.0], [133.407898, 42.0], [133.433197, 44.0], [135.045303, 999.0], [142.889801, 44.0], [164.035095, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Echoside B (delta mass: 807.5131 Da; putative annotation: N/A; putative formula: C44H73NO12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1274.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334193", "EXTRACTSCAN": "12654", "SCANS": "12654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4490400000-ad745542df2962a69e5f"}, "peaks": [[71.012299, 132.0], [72.991501, 47.0], [73.027901, 16.0], [75.007202, 90.0], [85.027901, 330.0], [87.007103, 60.0], [89.023003, 16.0], [95.012299, 95.0], [99.007103, 128.0], [101.022797, 13.0], [103.002098, 61.0], [111.007202, 10.0], [113.022903, 567.0], [115.002197, 31.0], [117.017899, 59.0], [117.033302, 13.0], [129.017899, 31.0], [139.002502, 11.0], [157.013107, 18.0], [159.045105, 17.0], [175.023804, 168.0], [186.032104, 14.0], [247.076401, 25.0], [248.083893, 49.0], [259.075012, 18.0], [275.071991, 37.0], [276.079193, 652.0], [277.086914, 999.0], [289.085785, 11.0], [291.103088, 123.0], [453.119293, 532.0], [462.341888, 13.0], [467.134796, 343.0], [473.826599, 11.0], [623.297607, 10.0], [892.698486, 11.0], [986.406189, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 370.1413 Da; putative annotation: N/A; putative formula: C13H26N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_G4:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334194", "EXTRACTSCAN": "12655", "SCANS": "12655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fri-6901000000-0aa2ad0eeff2a6c55e33"}, "peaks": [[52.643799, 145.0], [58.627899, 181.0], [59.013199, 506.0], [71.013298, 681.0], [73.487701, 155.0], [85.006699, 163.0], [85.029404, 281.0], [85.452003, 184.0], [89.024101, 853.0], [113.0243, 289.0], [120.526802, 203.0], [123.045197, 183.0], [151.040207, 752.0], [153.019699, 234.0], [154.026794, 510.0], [169.050293, 999.0], [181.050995, 891.0], [232.541199, 236.0], [387.147491, 763.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 404.1835 Da; putative annotation: N/A; putative formula: C22H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F11:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334195", "EXTRACTSCAN": "12656", "SCANS": "12656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kms-9811200000-da0a9a269bb89e3be384"}, "peaks": [[59.013199, 999.0], [59.201099, 72.0], [60.0751, 76.0], [63.4048, 83.0], [71.013298, 578.0], [73.0289, 130.0], [83.013397, 123.0], [85.029099, 197.0], [87.008499, 100.0], [89.023903, 759.0], [91.708199, 112.0], [97.693604, 86.0], [101.024399, 319.0], [113.024498, 169.0], [119.035103, 92.0], [125.024399, 109.0], [133.475494, 100.0], [137.025101, 223.0], [143.126495, 107.0], [152.048798, 137.0], [153.056396, 127.0], [167.035797, 129.0], [181.0513, 231.0], [182.022598, 164.0], [183.030701, 122.0], [193.332901, 119.0], [195.067398, 429.0], [196.074799, 302.0], [197.046997, 364.0], [211.098099, 223.0], [221.841599, 98.0], [226.048599, 228.0], [241.073395, 149.0], [311.497192, 101.0], [341.091309, 134.0], [373.166901, 177.0], [406.166504, 181.0], [421.184906, 669.0], [553.227783, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 313.117 Da; putative annotation: N/A; putative formula: C15H23NO2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D113_NEG:scan:1330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334196", "EXTRACTSCAN": "12657", "SCANS": "12657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-1962000000-3f860880bef23621bb09"}, "peaks": [[51.802799, 16.0], [53.1077, 15.0], [53.369701, 16.0], [59.955898, 18.0], [60.822899, 16.0], [68.290802, 14.0], [85.028702, 50.0], [85.4813, 15.0], [95.0131, 23.0], [108.400703, 16.0], [110.024002, 30.0], [113.023499, 67.0], [117.018204, 15.0], [136.075897, 46.0], [138.951401, 15.0], [140.034302, 63.0], [153.0298, 970.0], [155.152206, 17.0], [162.486206, 14.0], [183.039993, 112.0], [189.054993, 15.0], [194.2939, 18.0], [210.279205, 16.0], [233.916397, 15.0], [243.061203, 999.0], [244.540298, 14.0], [285.868286, 16.0], [292.537598, 15.0], [312.107605, 278.0], [317.702515, 17.0], [363.572815, 16.0], [382.05661, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 160.0739 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_M_Neg_MS2_rep3:scan:288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334197", "EXTRACTSCAN": "12658", "SCANS": "12658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9834000000-7da10e8fd05a3dad09c0"}, "peaks": [[59.011799, 61.0], [59.013302, 743.0], [69.238297, 80.0], [71.013496, 447.0], [72.992798, 111.0], [73.029198, 333.0], [78.9589, 73.0], [80.964996, 100.0], [83.013802, 194.0], [85.029404, 450.0], [87.008698, 212.0], [89.0243, 476.0], [95.013802, 65.0], [96.960098, 96.0], [97.029602, 131.0], [99.008904, 93.0], [101.021797, 61.0], [101.024597, 999.0], [109.029701, 75.0], [113.024597, 480.0], [119.035202, 202.0], [124.040703, 82.0], [125.024597, 99.0], [131.035095, 66.0], [138.056198, 67.0], [143.035004, 111.0], [161.0457, 345.0], [163.0616, 109.0], [163.076706, 116.0], [164.108307, 61.0], [177.076996, 412.0], [189.091995, 107.0], [190.087906, 119.0], [193.071701, 102.0], [207.087204, 86.0], [207.114105, 164.0], [233.081894, 64.0], [233.093506, 110.0], [251.092499, 90.0], [251.104095, 198.0], [277.083588, 81.0], [295.046112, 68.0], [295.081787, 112.0], [295.096191, 214.0], [295.131897, 105.0], [338.79541, 90.0], [339.036896, 90.0], [339.071991, 279.0], [339.085785, 249.0], [339.131989, 931.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 162.0592 Da; putative annotation: N/A; putative formula: C4H12N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334198", "EXTRACTSCAN": "12659", "SCANS": "12659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-0090300000-6a79b1ee0f34f21374ac"}, "peaks": [[78.441299, 10.0], [84.804398, 10.0], [126.034798, 11.0], [148.150604, 11.0], [151.114899, 11.0], [168.474701, 13.0], [174.955505, 25.0], [203.430298, 12.0], [257.009308, 64.0], [258.016815, 999.0], [272.032715, 20.0], [273.040588, 864.0], [300.025604, 25.0], [315.051514, 46.0], [420.070801, 85.0], [435.093597, 586.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 402.1682 Da; putative annotation: N/A; putative formula: C25H27N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097047_n:scan:1060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334199", "EXTRACTSCAN": "12660", "SCANS": "12660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lds-8941320000-b91591c038efa1128573"}, "peaks": [[51.336102, 48.0], [59.012402, 999.0], [68.396004, 58.0], [71.012299, 305.0], [72.991699, 59.0], [73.027901, 121.0], [85.028198, 123.0], [87.007202, 66.0], [89.023003, 766.0], [95.896202, 64.0], [101.022598, 125.0], [103.038902, 126.0], [112.984497, 67.0], [113.022598, 67.0], [123.044098, 86.0], [137.022995, 150.0], [138.031006, 212.0], [139.038696, 95.0], [153.054703, 601.0], [167.034103, 58.0], [175.038193, 63.0], [179.071503, 101.0], [182.021393, 114.0], [183.029404, 108.0], [189.112, 61.0], [197.0448, 767.0], [202.062698, 299.0], [202.879898, 61.0], [203.070297, 101.0], [208.036499, 72.0], [217.086395, 77.0], [222.056107, 61.0], [223.060806, 266.0], [226.354095, 58.0], [232.076004, 72.0], [245.237305, 61.0], [271.513214, 64.0], [274.706512, 65.0], [355.12149, 80.0], [371.116089, 137.0], [373.131409, 301.0], [401.161987, 167.0], [404.147095, 85.0], [405.156006, 98.0], [415.140289, 383.0], [419.171387, 334.0], [550.205811, 110.0], [565.231018, 727.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 376.1524 Da; putative annotation: N/A; putative formula: C15H21N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098360_n:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334200", "EXTRACTSCAN": "12661", "SCANS": "12661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdr-9802010000-c3c45b41f4ff645818d1"}, "peaks": [[57.806702, 83.0], [59.012501, 999.0], [68.305901, 90.0], [71.012398, 533.0], [73.027901, 86.0], [75.969398, 91.0], [85.028, 138.0], [89.022903, 768.0], [94.506203, 93.0], [97.999496, 151.0], [101.023003, 691.0], [111.007599, 178.0], [113.023102, 342.0], [119.033501, 314.0], [123.044502, 102.0], [125.095802, 120.0], [153.054398, 117.0], [165.054794, 308.0], [169.085297, 137.0], [195.066803, 108.0], [195.085297, 102.0], [197.044205, 456.0], [256.959198, 109.0], [327.124298, 401.0], [375.146301, 381.0], [507.186493, 342.0], [529.641785, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 834.5142 Da; putative annotation: N/A; putative formula: C45H58N18O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1027.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-NEB24c:scan:7646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334201", "EXTRACTSCAN": "12662", "SCANS": "12662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4910001000-fd95726f3f13382e0027"}, "peaks": [[71.012199, 254.0], [72.991402, 530.0], [73.027901, 61.0], [73.710999, 27.0], [75.007004, 45.0], [83.012398, 24.0], [85.027802, 342.0], [87.007103, 41.0], [89.022697, 109.0], [92.191101, 41.0], [95.012199, 94.0], [96.157799, 13.0], [99.007004, 65.0], [101.022797, 252.0], [103.002098, 152.0], [105.017799, 231.0], [111.007599, 13.0], [113.022903, 960.0], [114.0261, 16.0], [115.038399, 15.0], [119.033302, 15.0], [129.017807, 54.0], [131.033493, 118.0], [133.012695, 59.0], [157.012604, 52.0], [159.0289, 34.0], [161.007797, 255.0], [161.044205, 114.0], [163.022797, 34.0], [175.023605, 240.0], [177.039505, 17.0], [193.034195, 999.0], [193.048203, 16.0], [205.034302, 27.0], [249.024307, 58.0], [277.165405, 541.0], [319.175903, 44.0], [421.308289, 15.0], [423.28949, 28.0], [425.305115, 17.0], [439.321899, 172.0], [483.312408, 69.0], [501.321991, 227.0], [543.331116, 16.0], [645.367371, 22.0], [663.375183, 631.0], [689.356384, 47.0], [865.386902, 369.0], [921.372925, 47.0], [1027.395264, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 69.073 Da; putative annotation: N/A; putative formula: C3H7N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_G5:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334202", "EXTRACTSCAN": "12663", "SCANS": "12663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9411000000-87429f39dca1ac3e68cc"}, "peaks": [[59.0131, 579.0], [68.222099, 149.0], [70.820801, 197.0], [71.013298, 618.0], [79.692299, 155.0], [89.024101, 999.0], [101.024597, 375.0], [106.629204, 200.0], [113.024399, 404.0], [138.380402, 171.0], [180.595505, 193.0], [206.064102, 182.0], [238.877701, 190.0], [334.786407, 218.0], [343.115814, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylidene)-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione (delta mass: 455.1513 Da; putative annotation: N/A; putative formula: C25H22N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8287:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334203", "EXTRACTSCAN": "12664", "SCANS": "12664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0619200000-cb278c09425d4513f5a1"}, "peaks": [[106.044197, 13.0], [134.036499, 47.0], [176.057693, 23.0], [177.041901, 999.0], [178.043701, 39.0], [198.042297, 40.0], [199.023499, 22.0], [202.033707, 21.0], [204.054001, 16.0], [275.079803, 58.0], [276.088196, 182.0], [277.094391, 27.0], [289.085999, 14.0], [302.070312, 30.0], [303.075104, 12.0], [304.086304, 233.0], [305.089813, 27.0], [314.063202, 15.0], [315.078094, 14.0], [330.065613, 15.0], [330.148102, 12.0], [332.077606, 298.0], [333.085205, 108.0], [342.132111, 54.0], [348.072906, 39.0], [356.150391, 22.0], [358.135315, 57.0], [359.150391, 18.0], [363.094696, 110.0], [364.097198, 31.0], [368.118805, 28.0], [372.139496, 15.0], [373.153595, 69.0], [374.15979, 14.0], [377.073395, 18.0], [383.1362, 13.0], [384.146606, 375.0], [385.155396, 52.0], [401.14859, 40.0], [402.157013, 60.0], [406.123505, 14.0], [432.169189, 360.0], [433.167206, 54.0], [584.174988, 30.0], [632.207214, 41.0], [633.198975, 17.0], [791.29187, 12.0], [839.309326, 27.0], [840.296997, 35.0], [887.315918, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 112.0747 Da; putative annotation: N/A; putative formula: C4H8N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-SEN12c:scan:3378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334204", "EXTRACTSCAN": "12665", "SCANS": "12665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2900000000-535bf156f563a1ebd1fa"}, "peaks": [[50.615002, 10.0], [52.0718, 12.0], [57.033001, 26.0], [72.401199, 11.0], [85.027802, 161.0], [86.968201, 38.0], [87.007103, 517.0], [87.015701, 12.0], [92.192596, 15.0], [99.018303, 19.0], [111.007301, 999.0], [125.034103, 20.0], [125.952599, 14.0], [126.9869, 19.0], [129.017899, 93.0], [140.033096, 73.0], [141.029297, 33.0], [141.040497, 865.0], [150.999603, 29.0], [152.979401, 16.0], [156.959503, 26.0], [173.008194, 44.0], [191.000702, 20.0], [191.018707, 877.0], [191.036499, 26.0], [213.000793, 54.0], [270.65271, 14.0], [298.820007, 15.0], [303.094513, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 154.0994 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F8:scan:684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334205", "EXTRACTSCAN": "12666", "SCANS": "12666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pba-9543000000-25e1e2860388ee4fb010"}, "peaks": [[50.647099, 89.0], [51.3521, 86.0], [52.7369, 108.0], [54.341599, 113.0], [56.538399, 88.0], [59.013302, 999.0], [71.013496, 154.0], [73.028999, 180.0], [83.013702, 181.0], [85.029198, 111.0], [87.008698, 111.0], [87.045303, 118.0], [96.298203, 113.0], [99.008499, 221.0], [99.044899, 160.0], [101.024498, 145.0], [116.423698, 114.0], [129.055603, 135.0], [131.071106, 131.0], [143.071198, 133.0], [145.050903, 239.0], [157.086899, 128.0], [171.102798, 234.0], [173.082504, 145.0], [185.625107, 105.0], [197.118698, 213.0], [199.098206, 126.0], [201.114105, 179.0], [211.098602, 185.0], [215.129593, 386.0], [227.470993, 125.0], [229.107803, 170.0], [241.107895, 130.0], [285.133301, 110.0], [303.112488, 130.0], [303.145386, 516.0], [303.180511, 374.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 320.1838 Da; putative annotation: N/A; putative formula: C18H29N2O-1PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:11039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334206", "EXTRACTSCAN": "12667", "SCANS": "12667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6913000000-2754cb6cae11b1b47523"}, "peaks": [[57.0336, 125.0], [59.013, 464.0], [71.0131, 633.0], [71.324303, 48.0], [73.028801, 307.0], [75.866898, 51.0], [78.958397, 879.0], [80.0429, 49.0], [83.013397, 129.0], [85.028999, 483.0], [86.228897, 50.0], [89.023903, 85.0], [91.913002, 96.0], [95.013603, 62.0], [96.9692, 84.0], [99.0084, 76.0], [99.731903, 54.0], [101.024101, 999.0], [113.0243, 477.0], [123.008698, 137.0], [125.0243, 201.0], [131.034698, 727.0], [132.038803, 63.0], [139.207199, 50.0], [143.034897, 85.0], [152.995499, 297.0], [153.018997, 56.0], [157.014099, 271.0], [159.029694, 99.0], [161.045502, 371.0], [163.040207, 63.0], [169.014099, 444.0], [171.006104, 446.0], [185.131302, 53.0], [186.130295, 51.0], [191.0354, 101.0], [216.622299, 71.0], [217.014297, 68.0], [227.289001, 64.0], [231.029999, 68.0], [238.418106, 52.0], [245.008896, 71.0], [268.371887, 63.0], [275.019806, 208.0], [298.98349, 84.0], [300.998505, 649.0], [303.181, 985.0], [304.184814, 132.0], [391.030701, 216.0], [481.218994, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 328.4711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334207", "EXTRACTSCAN": "12668", "SCANS": "12668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-9656000000-2e538a6d39316188182f"}, "peaks": [[58.567799, 24.0], [59.012501, 321.0], [61.987, 108.0], [65.847099, 359.0], [70.689796, 25.0], [71.012802, 28.0], [78.957703, 93.0], [84.989502, 54.0], [89.022903, 247.0], [91.020599, 414.0], [93.0, 32.0], [97.7155, 38.0], [101.023102, 98.0], [103.002502, 48.0], [113.023499, 43.0], [115.038803, 45.0], [119.033699, 93.0], [126.999901, 29.0], [131.033707, 26.0], [141.016296, 30.0], [142.057602, 26.0], [152.994507, 123.0], [161.045105, 26.0], [165.040604, 249.0], [179.056107, 294.0], [187.097397, 34.0], [223.028595, 42.0], [255.232193, 99.0], [256.236908, 25.0], [279.232513, 49.0], [281.248901, 215.0], [283.109589, 30.0], [283.249695, 29.0], [283.265289, 327.0], [284.267487, 179.0], [303.232513, 39.0], [311.168091, 26.0], [341.108795, 999.0], [363.091614, 142.0], [389.207214, 27.0], [393.229187, 26.0], [395.737091, 25.0], [438.270111, 41.0], [445.093414, 56.0], [506.702789, 28.0], [522.291626, 26.0], [527.096619, 50.0], [600.323486, 26.0], [669.406128, 26.0], [669.463623, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 42.0101 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:13904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334208", "EXTRACTSCAN": "12669", "SCANS": "12669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mi2-6811029100-0c2e115d1b208f05a9fa"}, "peaks": [[59.014, 395.0], [71.014, 239.0], [71.748703, 212.0], [89.024803, 435.0], [101.025002, 566.0], [103.071404, 217.0], [113.024696, 287.0], [161.045807, 248.0], [179.055206, 295.0], [210.505905, 205.0], [383.11911, 364.0], [503.160797, 216.0], [592.110779, 238.0], [647.205322, 999.0], [665.219299, 655.0], [707.223511, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 142.0628 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run276:scan:1097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334209", "EXTRACTSCAN": "12670", "SCANS": "12670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9630000000-8c023d8b0750be3b76bd"}, "peaks": [[59.013699, 999.0], [60.017101, 184.0], [71.013802, 347.0], [72.017097, 100.0], [72.992996, 127.0], [83.050201, 100.0], [85.029503, 182.0], [89.024399, 191.0], [95.050201, 197.0], [96.053596, 140.0], [97.065903, 92.0], [101.024399, 157.0], [113.024498, 91.0], [113.060799, 141.0], [114.027802, 95.0], [114.064201, 111.0], [124.048599, 109.0], [141.055695, 129.0], [142.059097, 202.0], [159.066406, 335.0], [160.069702, 414.0], [173.496902, 96.0], [202.078796, 672.0], [202.095901, 143.0], [202.100403, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 476.2044 Da; putative annotation: N/A; putative formula: C25H32O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "819.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C4:scan:881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334210", "EXTRACTSCAN": "12671", "SCANS": "12671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1029000000-158da96f0cdb53df2bd4"}, "peaks": [[63.629902, 29.0], [71.259399, 28.0], [73.029297, 53.0], [96.284798, 28.0], [100.889397, 27.0], [147.649704, 30.0], [211.076904, 43.0], [243.067093, 34.0], [269.082397, 134.0], [271.733612, 44.0], [325.418793, 32.0], [343.118591, 999.0], [353.467194, 35.0], [428.740601, 34.0], [569.068604, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Aminosalicylic acid (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_T4:scan:1939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334211", "EXTRACTSCAN": "12672", "SCANS": "12672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2910000000-8b5cd568d597857a3c16"}, "peaks": [[58.078201, 11.0], [65.003197, 28.0], [67.223602, 12.0], [79.957802, 166.0], [81.034798, 16.0], [90.035797, 16.0], [91.019699, 223.0], [95.338699, 12.0], [107.039001, 530.0], [108.046799, 999.0], [108.053101, 19.0], [152.036606, 549.0], [231.992798, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 197.0456 Da; putative annotation: N/A; putative formula: C5H12NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096834_n:scan:113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334212", "EXTRACTSCAN": "12673", "SCANS": "12673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0203-9610000000-fa9cf43b742fec0bdbc2"}, "peaks": [[57.974098, 190.0], [59.012402, 363.0], [61.9869, 508.0], [71.012398, 397.0], [73.028, 303.0], [78.957603, 967.0], [83.012199, 49.0], [83.646797, 47.0], [87.007202, 208.0], [89.017799, 60.0], [89.022903, 665.0], [92.059998, 48.0], [92.926598, 999.0], [94.9235, 68.0], [96.958504, 126.0], [96.968102, 322.0], [97.028, 207.0], [98.954498, 51.0], [101.023003, 578.0], [103.504402, 44.0], [108.900497, 225.0], [112.038902, 120.0], [113.022903, 189.0], [118.929398, 171.0], [119.033699, 261.0], [119.945503, 358.0], [124.006401, 66.0], [126.9039, 130.0], [130.049301, 59.0], [142.049606, 123.0], [143.033997, 122.0], [149.0439, 119.0], [154.926605, 92.0], [154.994202, 49.0], [160.060303, 97.0], [161.044403, 691.0], [167.020004, 111.0], [170.045502, 62.0], [179.055099, 496.0], [181.946106, 60.0], [221.066193, 434.0], [228.8479, 94.0], [251.671494, 49.0], [256.861908, 54.0], [274.830688, 91.0], [292.840698, 453.0], [340.124512, 153.0], [341.110687, 148.0], [358.819611, 80.0], [376.099487, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 25.4283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S021:scan:10346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334213", "EXTRACTSCAN": "12674", "SCANS": "12674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0900000000-b9adbe685473cb48c254"}, "peaks": [[102.033401, 26.0], [117.034698, 56.0], [119.051804, 521.0], [120.056297, 102.0], [122.036697, 28.0], [132.050095, 83.0], [133.649597, 82.0], [134.062607, 999.0], [135.048203, 39.0], [135.0672, 131.0], [136.070496, 50.0], [137.058105, 143.0], [148.043304, 55.0], [152.070694, 49.0], [163.0448, 58.0], [171.102097, 33.0], [172.990707, 30.0], [175.099197, 134.0], [177.499298, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 364.2253 Da; putative annotation: N/A; putative formula: C14H32N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334214", "EXTRACTSCAN": "12675", "SCANS": "12675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9605000000-8f0aa8c9b1c093247767"}, "peaks": [[55.018101, 25.0], [55.206299, 15.0], [57.033901, 159.0], [59.013199, 110.0], [59.1824, 15.0], [61.987701, 28.0], [69.033997, 22.0], [71.013298, 240.0], [72.992599, 105.0], [75.008301, 344.0], [76.156502, 19.0], [78.958397, 20.0], [83.013397, 25.0], [83.049599, 20.0], [85.029198, 328.0], [87.008499, 45.0], [89.024101, 45.0], [92.043297, 30.0], [93.070801, 52.0], [95.049896, 17.0], [96.959396, 18.0], [97.029404, 19.0], [99.008598, 135.0], [101.021896, 29.0], [111.036903, 22.0], [111.172401, 22.0], [116.059799, 34.0], [120.0186, 16.0], [121.050003, 24.0], [129.003906, 381.0], [134.851303, 16.0], [135.067001, 33.0], [136.039093, 19.0], [137.046799, 29.0], [141.0047, 24.0], [144.044998, 23.0], [145.084503, 25.0], [149.084503, 33.0], [159.0177, 40.0], [159.068802, 57.0], [161.084503, 32.0], [162.056503, 22.0], [166.485703, 19.0], [177.0298, 308.0], [177.081497, 139.0], [195.042892, 66.0], [231.171402, 116.0], [359.944092, 19.0], [363.217407, 999.0], [364.221405, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 250.1056 Da; putative annotation: N/A; putative formula: C13H19N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334215", "EXTRACTSCAN": "12676", "SCANS": "12676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9100000000-80868dc593abfdefac33"}, "peaks": [[52.131199, 158.0], [57.367298, 185.0], [57.701401, 155.0], [59.013599, 810.0], [60.276001, 159.0], [63.667999, 215.0], [64.128197, 171.0], [71.013802, 403.0], [71.0494, 209.0], [72.700203, 175.0], [72.993103, 999.0], [78.959198, 209.0], [85.0298, 369.0], [86.237396, 194.0], [90.449699, 213.0], [113.025597, 249.0], [139.701508, 223.0], [193.035904, 280.0], [232.970795, 245.0], [245.857193, 252.0], [310.828613, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 63.1132 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_34_22_EMR_04_8_MC_Ascentis_neg-EMR_04_8_MC:scan:409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334216", "EXTRACTSCAN": "12677", "SCANS": "12677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0619000000-114911249e86a00481b6"}, "peaks": [[89.025002, 107.0], [119.050301, 53.0], [170.0009, 64.0], [183.012497, 658.0], [239.073395, 189.0], [325.185791, 999.0], [388.200409, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 263.1393 Da; putative annotation: N/A; putative formula: C12H27NO-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:3742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334217", "EXTRACTSCAN": "12678", "SCANS": "12678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-7910000000-08e246feba55afae9678"}, "peaks": [[41.001499, 66.0], [57.030499, 66.0], [58.0271, 508.0], [59.011902, 668.0], [59.7505, 66.0], [71.016296, 76.0], [72.991096, 76.0], [85.023201, 76.0], [85.966599, 66.0], [87.010902, 66.0], [89.0215, 306.0], [96.879799, 66.0], [101.023201, 66.0], [102.0158, 999.0], [113.021698, 153.0], [119.035599, 153.0], [120.609299, 66.0], [121.063499, 66.0], [128.066299, 66.0], [143.026901, 66.0], [143.976395, 66.0], [149.043701, 66.0], [156.029495, 66.0], [158.120193, 229.0], [159.026306, 66.0], [161.037003, 66.0], [164.210999, 66.0], [172.989502, 66.0], [179.050903, 229.0], [187.111206, 66.0], [188.092896, 66.0], [203.998901, 66.0], [218.140106, 66.0], [246.013504, 66.0], [262.065308, 66.0], [264.023285, 66.0], [268.053009, 66.0], [282.038696, 66.0], [293.977509, 66.0], [322.010712, 66.0], [366.127014, 66.0], [379.991791, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 139.9885 Da; putative annotation: N/A; putative formula: C3HN4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:5610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334218", "EXTRACTSCAN": "12679", "SCANS": "12679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2009000000-11ac497cffe7cfe07e6c"}, "peaks": [[78.954002, 212.0], [96.966599, 34.0], [116.9272, 34.0], [138.961594, 34.0], [282.045898, 34.0], [300.049591, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 216.0787 Da; putative annotation: N/A; putative formula: C13H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:5621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334219", "EXTRACTSCAN": "12680", "SCANS": "12680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9351000000-85d18232ef576c2aff73"}, "peaks": [[54.07, 89.0], [57.0331, 119.0], [59.012402, 378.0], [67.814201, 87.0], [71.012398, 229.0], [72.991798, 107.0], [75.007202, 182.0], [78.741203, 90.0], [85.028099, 532.0], [87.007301, 210.0], [89.023102, 124.0], [89.649101, 96.0], [95.012299, 161.0], [97.028297, 123.0], [99.007202, 316.0], [106.158798, 103.0], [113.022903, 389.0], [134.319702, 128.0], [163.617706, 101.0], [172.052505, 181.0], [173.673706, 105.0], [174.166702, 116.0], [200.047302, 358.0], [215.070999, 999.0], [215.164795, 311.0], [215.553406, 106.0], [221.079498, 119.0], [333.40509, 111.0], [365.666199, 108.0], [370.043488, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 418.1469 Da; putative annotation: N/A; putative formula: C31H18N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334220", "EXTRACTSCAN": "12681", "SCANS": "12681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wt9-8930200000-567962b4c5ea95e97c4f"}, "peaks": [[55.017502, 35.0], [57.033199, 28.0], [59.012501, 353.0], [71.012398, 836.0], [72.991699, 29.0], [73.028099, 349.0], [75.007401, 23.0], [83.012497, 102.0], [85.028099, 290.0], [87.007103, 39.0], [89.023003, 508.0], [91.7976, 22.0], [91.8032, 27.0], [95.012299, 33.0], [96.007599, 27.0], [96.958603, 20.0], [97.027901, 62.0], [99.007401, 209.0], [101.016098, 25.0], [101.023003, 940.0], [109.015503, 49.0], [111.007401, 26.0], [113.023003, 473.0], [115.038696, 48.0], [119.049103, 25.0], [124.0392, 28.0], [125.023102, 187.0], [129.018494, 21.0], [131.033798, 99.0], [143.033798, 92.0], [149.044403, 51.0], [159.028595, 130.0], [161.030807, 25.0], [161.044403, 713.0], [168.029495, 74.0], [191.055496, 36.0], [221.092896, 20.0], [233.065201, 69.0], [267.182007, 81.0], [268.185608, 20.0], [269.102814, 999.0], [270.106812, 23.0], [293.087189, 31.0], [313.091705, 23.0], [373.225189, 20.0], [383.134613, 27.0], [401.090607, 27.0], [401.144806, 743.0], [402.14859, 42.0], [533.187622, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU054752 2,2',6,6'-Tetrachlorobisphenol A|Tetrachlorobisphenol A|2,6-dichloro-4-[2-(3,5-dichloro-4-hydroxyphenyl)propan-2-yl]phenol (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:5358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334221", "EXTRACTSCAN": "12682", "SCANS": "12682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0089000000-692389edf780c9e4f150"}, "peaks": [[124.980003, 37.0], [130.983398, 13.0], [158.978302, 26.0], [160.956497, 34.0], [200.987793, 430.0], [211.980103, 35.0], [215.998001, 44.0], [223.979797, 48.0], [226.967102, 17.0], [235.980103, 44.0], [238.966797, 17.0], [243.992798, 29.0], [247.979996, 25.0], [250.966003, 11.0], [251.974899, 158.0], [254.962402, 13.0], [262.966797, 76.0], [263.974915, 53.0], [264.946686, 12.0], [270.949005, 17.0], [283.956604, 24.0], [286.943909, 97.0], [298.943787, 45.0], [299.951385, 105.0], [300.922699, 51.0], [311.951599, 205.0], [326.975098, 27.0], [347.928314, 58.0], [362.951813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 98.2044 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Mock_36hr_4_PLipid_040_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334222", "EXTRACTSCAN": "12683", "SCANS": "12683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-0950000000-8a9d1e6d4014fd4f9089"}, "peaks": [[169.029602, 535.0], [185.050995, 999.0], [255.252304, 139.0], [256.134399, 404.0], [265.252502, 333.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 280.0582 Da; putative annotation: N/A; putative formula: C13H12O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:1583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334223", "EXTRACTSCAN": "12684", "SCANS": "12684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg3-3910000000-91eceb65b7a4763ddac3"}, "peaks": [[59.013, 15.0], [63.0233, 22.0], [65.002602, 82.0], [68.997704, 15.0], [69.034302, 16.0], [71.013397, 16.0], [81.033997, 16.0], [83.013496, 62.0], [85.029297, 102.0], [92.066101, 16.0], [92.070801, 16.0], [93.034401, 875.0], [95.013603, 83.0], [97.029297, 17.0], [99.008797, 20.0], [107.013901, 133.0], [108.021698, 344.0], [109.029404, 293.0], [109.506104, 16.0], [115.0401, 28.0], [119.050102, 218.0], [123.009102, 69.0], [125.023903, 18.0], [127.884903, 15.0], [133.0298, 20.0], [137.024399, 971.0], [145.029602, 18.0], [151.003601, 336.0], [152.011307, 82.0], [153.019302, 999.0], [161.024704, 60.0], [165.019394, 24.0], [177.019806, 38.0], [185.061295, 21.0], [187.039902, 21.0], [243.029495, 24.0], [255.029404, 59.0], [269.42749, 15.0], [271.025604, 132.0], [271.061188, 391.0], [281.008789, 16.0], [295.045197, 116.0], [300.026611, 127.0], [301.033295, 16.0], [313.064087, 20.0], [347.238495, 17.0], [353.715607, 18.0], [401.094513, 19.0], [433.073792, 79.0], [433.115997, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 149.1301 Da; putative annotation: N/A; putative formula: C9H15N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_02_serum_01_1772:scan:3932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334224", "EXTRACTSCAN": "12685", "SCANS": "12685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5593000000-12857f15ab49b4c0dae4"}, "peaks": [[58.512199, 103.0], [69.842796, 102.0], [75.834396, 106.0], [79.281998, 101.0], [79.996002, 101.0], [80.377296, 99.0], [87.118301, 99.0], [94.965698, 102.0], [97.679398, 97.0], [114.530296, 96.0], [123.684097, 99.0], [125.299797, 95.0], [171.375793, 106.0], [173.121201, 89.0], [173.474503, 255.0], [189.559998, 99.0], [202.078796, 999.0], [224.791397, 117.0], [226.269699, 92.0], [237.152206, 115.0], [277.3396, 94.0], [307.227692, 147.0], [333.205292, 137.0], [351.21759, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 69.0196 Da; putative annotation: N/A; putative formula: C3H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "136.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B1_Hilic_neg:scan:8017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334225", "EXTRACTSCAN": "12686", "SCANS": "12686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9500000000-978e51ebaafe44f8a2d6"}, "peaks": [[64.006104, 74.0], [64.0196, 111.0], [65.013802, 458.0], [65.999496, 508.0], [66.016403, 56.0], [66.9991, 38.0], [67.028801, 999.0], [68.012901, 143.0], [77.011101, 112.0], [78.9589, 21.0], [79.0299, 494.0], [80.965599, 125.0], [81.047203, 83.0], [82.026802, 294.0], [89.016098, 87.0], [90.012398, 88.0], [93.007103, 34.0], [95.022301, 90.0], [96.0327, 363.0], [106.039902, 549.0], [108.017303, 72.0], [109.0019, 97.0], [109.040199, 827.0], [118.037201, 189.0], [121.037201, 229.0], [135.893906, 162.0], [135.976105, 81.0], [136.004303, 54.0], [136.020096, 122.0], [136.039505, 81.0], [136.051804, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 188.069 Da; putative annotation: N/A; putative formula: C9H16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_50:scan:431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334226", "EXTRACTSCAN": "12687", "SCANS": "12687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9620000000-59a97089a74e52cfe2df"}, "peaks": [[50.0299, 92.0], [55.0186, 126.0], [57.0341, 137.0], [59.013401, 327.0], [71.013496, 237.0], [72.992897, 230.0], [73.029198, 265.0], [83.013802, 124.0], [85.0289, 316.0], [87.008301, 999.0], [96.959801, 166.0], [97.029099, 333.0], [98.024597, 117.0], [99.008102, 93.0], [101.024101, 218.0], [103.003098, 115.0], [106.525002, 103.0], [111.0186, 103.0], [113.023804, 282.0], [122.313004, 102.0], [124.040604, 104.0], [125.022797, 123.0], [127.040001, 126.0], [127.156502, 106.0], [128.034698, 107.0], [142.387695, 93.0], [143.033707, 151.0], [146.447495, 151.0], [146.457703, 192.0], [146.479004, 177.0], [146.489105, 192.0], [209.868607, 101.0], [219.050995, 814.0], [275.585602, 91.0], [361.365112, 120.0], [367.154602, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Haematommic acid (delta mass: 168.0762 Da; putative annotation: N/A; putative formula: C5H8N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_92RZM_GW-4579-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run602:scan:2270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334227", "EXTRACTSCAN": "12688", "SCANS": "12688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0960000000-507fcff82eb4bafbcf9e"}, "peaks": [[105.034599, 23.0], [107.014, 23.0], [109.029602, 75.0], [123.045197, 41.0], [130.983704, 22.0], [133.029602, 163.0], [135.008804, 48.0], [149.024506, 55.0], [151.0401, 94.0], [158.978699, 18.0], [163.113297, 14.0], [173.501907, 32.0], [177.019394, 954.0], [177.028595, 12.0], [189.128601, 28.0], [195.029907, 509.0], [195.045807, 13.0], [202.078796, 269.0], [202.095993, 62.0], [202.100494, 35.0], [233.118195, 29.0], [277.108307, 37.0], [295.118805, 999.0], [295.135712, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oleoside 11-methyl ester (delta mass: 72.0209 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E44_NEG:scan:2664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334228", "EXTRACTSCAN": "12689", "SCANS": "12689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9310000000-108ecbcc25104445b87e"}, "peaks": [[59.012501, 999.0], [63.341099, 83.0], [68.996902, 164.0], [69.033203, 183.0], [69.445, 78.0], [70.068001, 220.0], [71.012604, 470.0], [71.825798, 84.0], [89.023003, 651.0], [96.779198, 151.0], [101.0233, 269.0], [113.022903, 168.0], [115.023102, 81.0], [119.0336, 231.0], [121.028603, 92.0], [121.428398, 87.0], [127.648804, 92.0], [162.053497, 85.0], [179.055099, 117.0], [215.824493, 86.0], [223.060898, 286.0], [403.129211, 120.0], [475.144989, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 72.0218 Da; putative annotation: glyceraldehyde CollisionEnergy:102040; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:3981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334229", "EXTRACTSCAN": "12690", "SCANS": "12690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9100000000-d559066b5fcf57534f14"}, "peaks": [[58.005501, 47.0], [58.005699, 58.0], [59.013, 65.0], [59.013199, 118.0], [59.013401, 166.0], [59.013599, 144.0], [59.013802, 86.0], [71.012703, 52.0], [71.013, 157.0], [71.013298, 303.0], [71.013496, 450.0], [71.013802, 422.0], [71.014099, 263.0], [71.014397, 114.0], [72.992401, 52.0], [72.992699, 88.0], [72.992996, 111.0], [72.993301, 84.0], [72.993599, 47.0], [79.957199, 47.0], [79.957497, 47.0], [80.964996, 50.0], [80.965401, 49.0], [85.029297, 66.0], [85.029701, 71.0], [85.029999, 48.0], [87.0084, 42.0], [87.008797, 55.0], [87.009201, 43.0], [89.023102, 112.0], [89.023499, 355.0], [89.023903, 678.0], [89.0243, 999.0], [89.024696, 919.0], [89.025101, 570.0], [89.025497, 247.0], [89.025902, 60.0], [101.0233, 54.0], [101.023804, 94.0], [101.0243, 126.0], [101.024803, 99.0], [101.025299, 58.0], [113.023903, 70.0], [113.024498, 82.0], [113.025101, 58.0], [119.034897, 42.0], [125.023399, 58.0], [125.024101, 93.0], [125.024696, 99.0], [125.025398, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 102.0335 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334230", "EXTRACTSCAN": "12691", "SCANS": "12691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wb9-7900000000-217522f96594c1198f17"}, "peaks": [[57.032902, 279.0], [59.0112, 153.0], [59.377701, 44.0], [61.986401, 427.0], [69.032799, 51.0], [71.010803, 574.0], [72.809097, 44.0], [73.028702, 203.0], [81.032402, 102.0], [83.014099, 51.0], [87.008698, 51.0], [89.022003, 418.0], [91.028801, 44.0], [95.012199, 44.0], [97.026901, 254.0], [99.047302, 51.0], [101.020798, 999.0], [103.0037, 102.0], [104.646202, 44.0], [105.183098, 44.0], [105.540901, 44.0], [113.020699, 153.0], [115.045197, 51.0], [117.931602, 44.0], [119.0345, 203.0], [120.218102, 44.0], [125.022003, 51.0], [131.030807, 44.0], [133.015305, 51.0], [135.031097, 44.0], [143.032394, 203.0], [149.046005, 51.0], [161.042999, 493.0], [163.041306, 44.0], [166.194901, 44.0], [166.938599, 44.0], [179.055206, 659.0], [185.071899, 44.0], [216.9841, 44.0], [221.069, 102.0], [228.953003, 44.0], [235.120407, 44.0], [263.079498, 44.0], [281.096191, 44.0], [283.029297, 44.0], [301.212585, 44.0], [352.982697, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 243.1139 Da; putative annotation: Lotaustralin; putative formula: C11H17NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_13_T10_NEG:scan:2785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334231", "EXTRACTSCAN": "12692", "SCANS": "12692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700000000-7571c4a0decf472f4f33"}, "peaks": [[59.012901, 164.0], [59.013302, 195.0], [59.013802, 171.0], [71.012299, 420.0], [71.012901, 747.0], [71.013496, 999.0], [71.014, 790.0], [71.014603, 451.0], [71.015198, 138.0], [85.028503, 142.0], [85.029198, 203.0], [85.029999, 200.0], [85.030701, 134.0], [89.023201, 227.0], [89.024002, 471.0], [89.024803, 535.0], [89.025497, 278.0], [89.026299, 142.0], [101.021797, 153.0], [101.022797, 357.0], [101.023697, 570.0], [101.024696, 571.0], [101.025703, 367.0], [101.026604, 135.0], [102.463203, 152.0], [102.464203, 149.0], [102.976601, 140.0], [102.9776, 135.0], [113.022903, 133.0], [113.024002, 212.0], [113.0252, 231.0], [113.026299, 174.0], [119.0345, 145.0], [119.035797, 149.0], [161.041901, 145.0], [161.0439, 225.0], [161.045807, 253.0], [161.047806, 208.0], [161.591904, 137.0], [161.593796, 152.0], [161.607407, 139.0], [193.285797, 136.0], [221.145096, 136.0], [221.148193, 127.0], [288.450897, 127.0], [288.455505, 154.0], [288.460205, 128.0], [341.865387, 133.0], [341.871399, 171.0], [341.877411, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 512.2623 Da; putative annotation: (2S,3R,5S,9R)-2,3-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-14-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}tetracyclo[11.2.1.0,?.0?,?]hexadecane-5-carboxylic acid; putative formula: C26H40O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:4044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334232", "EXTRACTSCAN": "12693", "SCANS": "12693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-9882100000-7d65673bb5219080c0c7"}, "peaks": [[50.012402, 73.0], [59.012798, 613.0], [66.557999, 69.0], [71.012703, 670.0], [73.028503, 110.0], [74.9618, 66.0], [80.163399, 66.0], [81.033401, 73.0], [83.0131, 84.0], [85.028503, 161.0], [87.007797, 186.0], [88.714897, 70.0], [89.023399, 612.0], [97.028397, 184.0], [101.023499, 814.0], [113.023399, 561.0], [119.033897, 215.0], [125.023598, 247.0], [133.050201, 121.0], [143.033997, 336.0], [161.044296, 327.0], [169.050903, 88.0], [179.055603, 93.0], [203.179794, 106.0], [217.783997, 247.0], [217.810699, 335.0], [235.082901, 688.0], [239.001297, 75.0], [247.082306, 107.0], [247.170502, 999.0], [253.093994, 215.0], [303.171997, 111.0], [397.135895, 602.0], [415.146912, 492.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 264.1719 Da; putative annotation: N/A; putative formula: C10H25N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334233", "EXTRACTSCAN": "12694", "SCANS": "12694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4920500000-bddbbf716bcdf5c14f2b"}, "peaks": [[53.445301, 32.0], [58.692001, 33.0], [59.013599, 86.0], [66.527298, 36.0], [71.013603, 64.0], [72.992599, 49.0], [75.008598, 107.0], [85.029503, 226.0], [95.013603, 51.0], [99.008698, 65.0], [103.003601, 95.0], [113.0243, 679.0], [124.923897, 46.0], [126.982101, 35.0], [129.019302, 50.0], [131.035004, 57.0], [151.112198, 214.0], [157.015594, 52.0], [175.024506, 146.0], [181.799606, 43.0], [193.035599, 214.0], [263.165009, 432.0], [268.037415, 39.0], [395.209503, 60.0], [439.194885, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 428.1332 Da; putative annotation: N/A; putative formula: C20H20N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_3RF16378_NEG:scan:661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334234", "EXTRACTSCAN": "12695", "SCANS": "12695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7962000000-d4333a2578c7393ecf82"}, "peaks": [[59.012501, 87.0], [67.6493, 244.0], [70.464203, 30.0], [71.012604, 310.0], [73.028198, 110.0], [81.033699, 36.0], [89.023201, 227.0], [97.007401, 56.0], [97.028297, 229.0], [101.023102, 441.0], [112.984299, 30.0], [113.023102, 93.0], [115.039001, 82.0], [119.033997, 98.0], [125.023102, 66.0], [131.033798, 56.0], [137.9133, 35.0], [143.034103, 347.0], [161.044601, 169.0], [179.055603, 277.0], [221.065399, 215.0], [237.076599, 999.0], [300.777191, 31.0], [321.098785, 39.0], [381.120087, 254.0], [399.129913, 115.0], [501.164703, 66.0], [519.632385, 34.0], [542.362915, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 201.1019 Da; putative annotation: N/A; putative formula: C10H11N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_03-03:scan:1021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334235", "EXTRACTSCAN": "12696", "SCANS": "12696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-6910000000-58b5f7b07a7878627574"}, "peaks": [[57.034, 31.0], [59.013199, 27.0], [71.013397, 16.0], [85.029198, 31.0], [87.008598, 54.0], [93.034401, 977.0], [96.960098, 57.0], [96.969597, 20.0], [98.060997, 19.0], [99.045097, 40.0], [100.040298, 24.0], [107.0504, 16.0], [108.045502, 194.0], [114.056, 35.0], [115.004204, 16.0], [116.0718, 15.0], [124.077103, 29.0], [128.035706, 55.0], [130.087601, 63.0], [134.056, 30.0], [134.061295, 999.0], [134.066498, 19.0], [135.064697, 134.0], [136.077194, 24.0], [138.056595, 16.0], [138.092896, 19.0], [146.046295, 26.0], [152.071899, 50.0], [156.066696, 16.0], [165.092606, 18.0], [166.087402, 21.0], [184.063004, 16.0], [184.487503, 15.0], [187.865601, 17.0], [190.087799, 24.0], [208.098404, 35.0], [210.114395, 29.0], [212.130096, 17.0], [217.072998, 77.0], [226.108597, 17.0], [229.260803, 18.0], [233.129807, 68.0], [249.078796, 16.0], [259.146088, 46.0], [285.171906, 26.0], [287.186798, 19.0], [296.091797, 17.0], [311.115814, 59.0], [337.915588, 17.0], [353.127411, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 12.9715 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL58:scan:2576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334236", "EXTRACTSCAN": "12697", "SCANS": "12697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i29-2920000000-3af1f9efe62c27cd53d5"}, "peaks": [[71.014603, 132.0], [72.044502, 24.0], [82.030701, 542.0], [94.029503, 111.0], [108.045303, 30.0], [109.039902, 104.0], [116.070503, 261.0], [127.051003, 96.0], [128.034302, 820.0], [141.065399, 135.0], [152.058502, 246.0], [153.067398, 388.0], [167.084503, 111.0], [167.121094, 147.0], [169.135605, 760.0], [178.064697, 114.0], [179.081406, 57.0], [181.095795, 38.0], [183.111801, 116.0], [190.084396, 118.0], [204.101303, 81.0], [213.123505, 999.0], [226.094803, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 563.1741 Da; putative annotation: N/A; putative formula: C38H29NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "712.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334237", "EXTRACTSCAN": "12698", "SCANS": "12698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07m1-9705100000-e06c84591bf14d408a67"}, "peaks": [[59.012699, 800.0], [63.856998, 227.0], [64.340599, 233.0], [71.012802, 657.0], [85.028503, 306.0], [89.0233, 835.0], [101.023499, 270.0], [113.023201, 805.0], [128.034195, 999.0], [131.034103, 538.0], [265.162506, 243.0], [306.208893, 354.0], [316.089996, 887.0], [382.113495, 764.0], [448.132111, 677.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 172.1099 Da; putative annotation: N/A; putative formula: C9H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:37_DHA_ester_V70_F2_phosphite:scan:1468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334238", "EXTRACTSCAN": "12699", "SCANS": "12699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-1911000000-65cabc9865222dd93166"}, "peaks": [[51.036499, 21.0], [51.677502, 24.0], [59.013699, 23.0], [61.509399, 23.0], [62.9641, 38.0], [64.677803, 25.0], [65.180901, 26.0], [69.034599, 23.0], [70.921501, 23.0], [71.784203, 22.0], [74.881401, 24.0], [76.757004, 26.0], [78.675797, 26.0], [91.487099, 29.0], [93.0345, 27.0], [99.513, 27.0], [107.086502, 33.0], [107.944397, 23.0], [117.034401, 220.0], [130.042297, 78.0], [131.044907, 32.0], [131.050095, 630.0], [132.0578, 70.0], [133.065796, 320.0], [135.045303, 47.0], [145.029495, 137.0], [145.065994, 42.0], [150.496597, 23.0], [151.076508, 40.0], [152.107101, 25.0], [153.092407, 29.0], [159.045105, 999.0], [159.081406, 41.0], [160.052994, 254.0], [161.060806, 402.0], [201.128693, 29.0], [207.102402, 26.0], [213.128204, 43.0], [225.128799, 28.0], [251.144501, 120.0], [259.383698, 24.0], [269.154694, 111.0], [295.133911, 89.0], [313.144714, 477.0], [331.156403, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 286.2139 Da; putative annotation: N/A; putative formula: C16H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334239", "EXTRACTSCAN": "12700", "SCANS": "12700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-9401300000-2021e53637fb181ee7d7"}, "peaks": [[51.687199, 33.0], [51.693699, 49.0], [55.017601, 109.0], [57.0331, 60.0], [58.0047, 32.0], [59.012501, 645.0], [69.032997, 23.0], [69.7948, 37.0], [69.798897, 68.0], [71.008499, 22.0], [71.012497, 798.0], [72.9916, 55.0], [73.028099, 248.0], [78.953598, 31.0], [78.957703, 406.0], [79.956001, 88.0], [83.012398, 158.0], [85.023399, 26.0], [85.028198, 367.0], [87.007401, 40.0], [89.023201, 175.0], [95.012398, 68.0], [96.779198, 36.0], [96.968201, 33.0], [97.027901, 41.0], [99.007401, 125.0], [99.0438, 19.0], [101.023003, 737.0], [107.012802, 29.0], [113.023003, 289.0], [119.033302, 62.0], [123.0075, 112.0], [124.015404, 22.0], [125.022697, 89.0], [139.002106, 36.0], [140.010193, 37.0], [141.016998, 20.0], [143.033295, 67.0], [151.001999, 42.0], [159.028595, 57.0], [161.044205, 325.0], [169.012695, 65.0], [179.054901, 32.0], [249.635803, 19.0], [303.123901, 50.0], [303.181213, 763.0], [391.188202, 25.0], [419.262299, 48.0], [465.174011, 572.0], [465.231598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 156.0856 Da; putative annotation: N/A; putative formula: C3H8N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:4256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334240", "EXTRACTSCAN": "12701", "SCANS": "12701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-106r-9600000000-f3ce5281a6b04d10ec53"}, "peaks": [[58.005199, 111.0], [58.005402, 191.0], [58.0056, 252.0], [58.005798, 202.0], [58.006001, 118.0], [59.012798, 108.0], [59.013, 324.0], [59.013199, 619.0], [59.013401, 914.0], [59.013599, 850.0], [59.013802, 527.0], [59.014, 225.0], [71.012901, 312.0], [71.013199, 640.0], [71.013496, 991.0], [71.013802, 999.0], [71.014099, 643.0], [71.014397, 307.0], [72.992302, 105.0], [72.992599, 186.0], [72.992897, 253.0], [72.993202, 208.0], [72.9935, 123.0], [78.9589, 137.0], [78.959198, 117.0], [83.013901, 121.0], [89.023499, 127.0], [89.023903, 261.0], [89.0243, 400.0], [89.024696, 391.0], [89.025101, 247.0], [89.025497, 112.0], [101.022903, 121.0], [101.023399, 387.0], [101.023903, 704.0], [101.0243, 983.0], [101.024803, 834.0], [101.025299, 501.0], [101.025803, 191.0], [119.033096, 119.0], [119.033699, 371.0], [119.034302, 651.0], [119.034897, 874.0], [119.035599, 707.0], [119.036201, 418.0], [119.036797, 148.0], [130.086807, 182.0], [130.087494, 241.0], [130.088196, 189.0], [130.088898, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D10_Hand_swab_Tomato:scan:1039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334241", "EXTRACTSCAN": "12702", "SCANS": "12702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kga-9800100000-6656b352cc971b272f6c"}, "peaks": [[59.0131, 563.0], [71.012901, 560.0], [72.9925, 16.0], [73.028999, 75.0], [83.013496, 11.0], [85.0289, 79.0], [87.008301, 31.0], [89.024002, 999.0], [99.008301, 11.0], [101.024101, 514.0], [101.031097, 14.0], [113.024498, 173.0], [119.034698, 75.0], [125.0242, 37.0], [131.034805, 456.0], [143.035095, 13.0], [149.046204, 750.0], [149.098404, 29.0], [161.025101, 30.0], [175.097397, 25.0], [191.055298, 212.0], [293.090607, 11.0], [327.125397, 13.0], [329.160797, 33.0], [461.200806, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 376.1161 Da; putative annotation: N/A; putative formula: C14H17N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:1169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334242", "EXTRACTSCAN": "12703", "SCANS": "12703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ni-4903010000-3cf9e21334a0218008c0"}, "peaks": [[59.013199, 999.0], [61.9874, 124.0], [71.013, 877.0], [72.016197, 108.0], [73.028503, 164.0], [83.013397, 153.0], [85.028702, 278.0], [87.008202, 52.0], [89.024101, 829.0], [101.0243, 636.0], [102.027603, 58.0], [109.029404, 139.0], [111.008301, 52.0], [112.985802, 59.0], [113.0242, 295.0], [119.034698, 99.0], [121.0289, 291.0], [122.037697, 206.0], [123.008202, 112.0], [125.024101, 52.0], [131.034805, 389.0], [137.024399, 413.0], [138.031494, 126.0], [147.045807, 60.0], [149.046295, 239.0], [153.019699, 161.0], [153.055695, 312.0], [161.024902, 57.0], [165.056305, 447.0], [166.058502, 209.0], [166.998596, 95.0], [168.042999, 427.0], [181.014297, 131.0], [181.0513, 55.0], [182.022903, 409.0], [183.031403, 162.0], [183.066193, 983.0], [191.055695, 117.0], [197.046494, 745.0], [326.066986, 53.0], [341.08609, 679.0], [344.161194, 53.0], [345.162598, 51.0], [347.14801, 53.0], [361.165314, 369.0], [362.170593, 851.0], [363.173706, 642.0], [524.225403, 261.0], [525.16217, 632.0], [525.230713, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 73.0552 Da; putative annotation: N/A; putative formula: C3H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No4_EtOH_65_1_748_sub:scan:3708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334243", "EXTRACTSCAN": "12704", "SCANS": "12704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1539000000-16d3c25256b5cdaf18d6"}, "peaks": [[89.028397, 161.0], [96.047997, 105.0], [96.9711, 100.0], [183.014893, 700.0], [183.046204, 412.0], [184.024094, 85.0], [218.030197, 98.0], [221.744293, 98.0], [236.253906, 95.0], [240.930801, 133.0], [255.007996, 80.0], [262.968109, 83.0], [289.038696, 95.0], [297.245392, 95.0], [325.196106, 999.0], [325.252808, 178.0], [326.192993, 469.0], [326.365112, 85.0], [326.502808, 138.0], [393.202087, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 13.9839 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_17_T10_NEG:scan:5088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334244", "EXTRACTSCAN": "12705", "SCANS": "12705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-59c57e21d12ed4ee87ac"}, "peaks": [[59.012798, 105.0], [59.013199, 136.0], [59.013699, 104.0], [71.012199, 196.0], [71.012802, 348.0], [71.013397, 470.0], [71.014, 383.0], [71.014503, 228.0], [72.991402, 97.0], [72.991997, 188.0], [72.992599, 278.0], [72.993202, 255.0], [72.993797, 158.0], [73.028603, 91.0], [73.029198, 111.0], [85.027603, 114.0], [85.028397, 222.0], [85.029099, 330.0], [85.0298, 306.0], [85.030602, 191.0], [87.008202, 130.0], [87.009003, 134.0], [99.007103, 88.0], [99.008003, 144.0], [99.008904, 164.0], [99.009903, 116.0], [101.023499, 114.0], [101.024498, 132.0], [101.025398, 93.0], [103.001297, 164.0], [103.002296, 323.0], [103.003197, 482.0], [103.004204, 448.0], [103.005203, 280.0], [103.006203, 126.0], [113.022797, 103.0], [113.023903, 157.0], [113.025002, 152.0], [113.026199, 96.0], [125.0243, 109.0], [161.039703, 153.0], [161.041595, 460.0], [161.043594, 786.0], [161.045502, 999.0], [161.047501, 761.0], [161.049393, 441.0], [161.0513, 148.0], [193.069305, 117.0], [193.071899, 152.0], [193.074402, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 184.0741 Da; putative annotation: N/A; putative formula: C10H16O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1703_Ld1s_liver_P79_20200815030253:scan:880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334245", "EXTRACTSCAN": "12706", "SCANS": "12706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adl-5934000000-63e52773178f49b5ee48"}, "peaks": [[55.5406, 68.0], [58.0247, 258.0], [59.299198, 66.0], [71.237396, 138.0], [74.019699, 267.0], [75.506798, 69.0], [81.967598, 65.0], [86.021599, 74.0], [98.627197, 82.0], [99.055397, 214.0], [101.132103, 76.0], [109.039803, 75.0], [128.034607, 470.0], [134.423004, 91.0], [143.045303, 762.0], [146.045105, 68.0], [153.066696, 85.0], [160.0065, 155.0], [165.0448, 68.0], [179.045303, 167.0], [181.033798, 83.0], [210.088593, 107.0], [254.078003, 222.0], [272.088806, 414.0], [300.757111, 76.0], [306.076691, 999.0], [358.134003, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isodeoxycholic acid (delta mass: 60.0204 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:28M.N5:scan:5774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334246", "EXTRACTSCAN": "12707", "SCANS": "12707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009000000-0477534438243c3fb220"}, "peaks": [[311.238586, 21.0], [311.242188, 17.0], [313.254303, 11.0], [325.251587, 13.0], [325.25531, 12.0], [327.267914, 115.0], [327.284485, 11.0], [329.282898, 87.0], [343.262695, 91.0], [343.272186, 35.0], [345.278992, 308.0], [345.294098, 20.0], [345.301697, 11.0], [347.293488, 205.0], [347.3125, 15.0], [347.318207, 14.0], [355.264099, 99.0], [355.275604, 24.0], [373.272186, 22.0], [373.276093, 21.0], [373.28009, 15.0], [373.283997, 11.0], [389.269714, 25.0], [389.273712, 19.0], [389.974487, 17.0], [389.988708, 16.0], [389.996704, 10.0], [391.196594, 10.0], [391.2854, 999.0], [392.062805, 16.0], [392.066803, 35.0], [392.072906, 21.0], [392.127502, 114.0], [392.220398, 18.0], [392.278992, 28.0], [392.285095, 50.0], [392.289093, 35.0], [392.305298, 14.0], [392.335602, 17.0], [392.3396, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Trp (delta mass: 30.0104 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334247", "EXTRACTSCAN": "12708", "SCANS": "12708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9770000000-d76a30653714fc517cdd"}, "peaks": [[50.890701, 18.0], [51.7673, 11.0], [57.537601, 13.0], [58.0284, 29.0], [66.621902, 15.0], [67.133202, 13.0], [70.457001, 13.0], [72.007599, 31.0], [73.039299, 820.0], [73.043503, 23.0], [73.908096, 13.0], [74.0233, 345.0], [75.151299, 18.0], [75.794899, 15.0], [85.0392, 94.0], [87.0224, 19.0], [87.055099, 228.0], [87.060303, 25.0], [87.161201, 16.0], [88.082001, 14.0], [91.799698, 32.0], [99.055099, 15.0], [113.034103, 33.0], [116.049301, 165.0], [121.560303, 16.0], [130.064896, 17.0], [131.044907, 999.0], [142.065308, 41.0], [143.044601, 30.0], [146.960495, 18.0], [147.286102, 16.0], [159.091507, 101.0], [161.055893, 101.0], [161.489899, 14.0], [203.062393, 14.0], [203.081696, 521.0], [215.617294, 14.0], [216.113602, 325.0], [228.113205, 21.0], [260.10379, 455.0], [272.104614, 20.0], [290.113892, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 232.1104 Da; putative annotation: N/A; putative formula: C7H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334248", "EXTRACTSCAN": "12709", "SCANS": "12709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9731200000-98c6286c8efc2905bd67"}, "peaks": [[57.0336, 271.0], [59.012699, 535.0], [71.012901, 359.0], [72.992104, 999.0], [73.028297, 641.0], [75.007797, 340.0], [83.048798, 250.0], [85.028297, 522.0], [87.007698, 563.0], [87.044197, 208.0], [89.023003, 189.0], [95.049103, 267.0], [97.028099, 295.0], [99.008003, 207.0], [99.044197, 321.0], [101.023201, 361.0], [107.049103, 208.0], [109.028999, 204.0], [111.044296, 390.0], [112.984497, 215.0], [113.023201, 416.0], [113.059998, 203.0], [116.927399, 205.0], [123.044098, 325.0], [124.039497, 186.0], [125.059898, 193.0], [137.060303, 296.0], [139.0392, 231.0], [149.060104, 275.0], [151.039398, 223.0], [161.060104, 197.0], [163.074799, 196.0], [173.096603, 258.0], [177.090393, 205.0], [181.087204, 200.0], [191.104202, 215.0], [201.091599, 230.0], [217.122803, 202.0], [225.733795, 364.0], [229.086899, 192.0], [231.102005, 227.0], [231.140701, 196.0], [247.098099, 206.0], [257.123199, 214.0], [277.110504, 224.0], [347.118591, 196.0], [379.140198, 486.0], [381.162109, 258.0], [425.109894, 694.0], [425.154694, 737.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 606.3243 Da; putative annotation: N/A; putative formula: C34H46N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334249", "EXTRACTSCAN": "12710", "SCANS": "12710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7309000000-7d4f88c0dffa41545d60"}, "peaks": [[57.034, 11.0], [58.005299, 27.0], [59.010399, 13.0], [59.013199, 196.0], [71.013397, 212.0], [72.992798, 48.0], [78.958801, 14.0], [83.013496, 18.0], [85.029099, 58.0], [87.008598, 15.0], [89.0242, 210.0], [89.029602, 17.0], [95.013702, 20.0], [101.024399, 96.0], [113.024399, 76.0], [119.035103, 53.0], [149.046005, 13.0], [167.107697, 120.0], [179.056793, 17.0], [222.2117, 11.0], [347.171204, 999.0], [695.428772, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 360.1007 Da; putative annotation: N/A; putative formula: C23H20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:3955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334250", "EXTRACTSCAN": "12711", "SCANS": "12711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r2-3922000000-7c29ec8b7e0a2098fa14"}, "peaks": [[50.058102, 25.0], [51.004002, 26.0], [57.0331, 32.0], [59.012299, 214.0], [71.012299, 167.0], [75.007103, 41.0], [78.957397, 30.0], [82.114502, 24.0], [85.027901, 238.0], [87.007202, 31.0], [89.022797, 117.0], [92.926598, 40.0], [94.923698, 52.0], [95.012299, 98.0], [99.007202, 75.0], [99.213799, 29.0], [101.022903, 44.0], [103.001801, 62.0], [113.022598, 706.0], [113.905899, 34.0], [115.002296, 30.0], [117.017502, 47.0], [119.033798, 38.0], [129.017807, 42.0], [132.901703, 28.0], [134.045395, 410.0], [135.029495, 121.0], [135.0495, 77.0], [152.881195, 34.0], [157.011398, 35.0], [161.570099, 27.0], [175.022797, 204.0], [182.020004, 102.0], [197.043701, 999.0], [211.059799, 31.0], [220.274506, 91.0], [222.850601, 31.0], [239.014801, 90.0], [239.053604, 135.0], [267.071411, 217.0], [268.074097, 120.0], [288.986389, 53.0], [299.075409, 32.0], [302.016388, 39.0], [359.095612, 399.0], [366.907898, 27.0], [373.074799, 318.0], [535.127014, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 414.1145 Da; putative annotation: N/A; putative formula: C15H22N6O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_GA8_01_3299:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334251", "EXTRACTSCAN": "12712", "SCANS": "12712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0950120000-1ad7e7b3352ac56066ab"}, "peaks": [[103.998901, 95.0], [133.024704, 109.0], [151.038498, 999.0], [223.062897, 459.0], [255.084, 138.0], [273.080811, 147.0], [403.13269, 256.0], [537.164001, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 46.0042 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3030:scan:367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334252", "EXTRACTSCAN": "12713", "SCANS": "12713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0927000000-ee3124a20ece3d8387a5"}, "peaks": [[147.045807, 170.0], [149.062103, 260.0], [165.053894, 259.0], [166.054504, 342.0], [179.078903, 227.0], [208.072495, 307.0], [223.090302, 100.0], [329.141296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 631.4009 Da; putative annotation: N/A; putative formula: C36H58NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.457000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334253", "EXTRACTSCAN": "12714", "SCANS": "12714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3920000000-7d43f1757b87ed5ff0aa"}, "peaks": [[59.012798, 134.0], [68.297798, 52.0], [71.012802, 69.0], [89.0233, 453.0], [101.023399, 93.0], [113.023499, 98.0], [119.034103, 148.0], [143.033707, 88.0], [161.044907, 107.0], [162.076294, 555.0], [179.055405, 999.0], [225.061203, 519.0], [259.013702, 52.0], [313.045013, 53.0], [540.991089, 60.0], [641.263184, 66.0], [650.952271, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 157.9979 Da; putative annotation: N/A; putative formula: C5H6N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334254", "EXTRACTSCAN": "12715", "SCANS": "12715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-2910000000-8f4d4a3bbac2fa007536"}, "peaks": [[53.0392, 39.0], [57.326302, 39.0], [59.0135, 102.0], [71.013901, 65.0], [75.008499, 85.0], [81.774498, 43.0], [85.029503, 252.0], [85.111603, 45.0], [96.783096, 49.0], [98.3536, 44.0], [99.0084, 81.0], [101.059502, 54.0], [103.003601, 83.0], [110.037003, 50.0], [113.024399, 999.0], [117.018997, 56.0], [118.272499, 54.0], [129.019196, 55.0], [157.123398, 905.0], [175.024902, 254.0], [193.034897, 105.0], [212.715302, 57.0], [250.724197, 49.0], [253.180206, 65.0], [267.668915, 67.0], [299.165497, 59.0], [314.971802, 120.0], [332.997986, 73.0], [333.172394, 63.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 936.4915 Da; putative annotation: N/A; putative formula: C42H68N10O14)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1097.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:1512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334255", "EXTRACTSCAN": "12716", "SCANS": "12716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-9600000000-2a55c3830d2374965ccb"}, "peaks": [[55.017399, 41.0], [57.0331, 33.0], [59.012199, 867.0], [68.4739, 17.0], [69.033096, 33.0], [71.012299, 999.0], [72.991699, 38.0], [73.027901, 673.0], [75.007301, 23.0], [81.032997, 53.0], [81.443298, 19.0], [83.012299, 146.0], [85.028, 521.0], [87.0075, 83.0], [87.043701, 32.0], [89.023003, 226.0], [91.865601, 66.0], [95.012398, 44.0], [97.028198, 80.0], [99.007401, 176.0], [101.023003, 932.0], [101.841698, 19.0], [103.020798, 17.0], [103.038498, 110.0], [108.020203, 85.0], [109.028099, 39.0], [111.007401, 26.0], [112.9842, 19.0], [113.023102, 545.0], [115.038597, 59.0], [119.033897, 35.0], [125.0233, 80.0], [126.030899, 151.0], [127.038803, 72.0], [129.018204, 42.0], [131.033707, 63.0], [143.033707, 132.0], [145.049301, 155.0], [159.028793, 128.0], [161.044403, 330.0], [205.071899, 49.0], [317.604492, 26.0], [467.301208, 33.0], [519.409485, 21.0], [596.473816, 22.0], [613.358276, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 544.2668 Da; putative annotation: N/A; putative formula: C28H28N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_20:scan:728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334256", "EXTRACTSCAN": "12717", "SCANS": "12717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-6910000000-39628ab2554752f41fae"}, "peaks": [[51.4366, 29.0], [59.012402, 420.0], [61.310001, 32.0], [63.003201, 32.0], [71.012299, 523.0], [73.028, 353.0], [73.937698, 29.0], [74.369301, 36.0], [77.715202, 33.0], [85.027802, 220.0], [86.577103, 38.0], [86.636803, 31.0], [87.007599, 81.0], [89.022903, 635.0], [89.299004, 29.0], [90.086899, 29.0], [91.561096, 31.0], [93.033203, 44.0], [101.022903, 999.0], [112.984497, 63.0], [113.023003, 414.0], [114.441498, 34.0], [119.033501, 269.0], [127.038902, 56.0], [131.033401, 152.0], [143.033707, 100.0], [145.049301, 313.0], [159.029007, 56.0], [161.044296, 819.0], [179.054794, 219.0], [187.047897, 35.0], [221.066101, 469.0], [247.082199, 287.0], [338.996185, 37.0], [397.203613, 247.0], [409.196503, 35.0], [723.328613, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eugenitol (delta mass: 438.1657 Da; putative annotation: N/A; putative formula: C22H34N2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334257", "EXTRACTSCAN": "12718", "SCANS": "12718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390000000-332b8b0f9fe12ef9fc62"}, "peaks": [[91.864502, 12.0], [119.049103, 25.0], [133.064499, 15.0], [145.028198, 31.0], [159.044296, 55.0], [161.059692, 263.0], [163.039001, 93.0], [185.021301, 123.0], [199.037003, 36.0], [205.050003, 999.0], [211.073593, 76.0], [227.032196, 248.0], [235.060806, 81.0], [257.042908, 54.0], [265.071686, 40.0], [287.053589, 227.0], [317.115692, 87.0], [329.064301, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 360.0859 Da; putative annotation: N/A; putative formula: C19H12N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B4:scan:170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334258", "EXTRACTSCAN": "12719", "SCANS": "12719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-6912010000-7041ca163be8d8239349"}, "peaks": [[50.197701, 93.0], [55.996399, 84.0], [59.014198, 425.0], [62.381302, 78.0], [66.682098, 80.0], [71.014099, 461.0], [73.0299, 313.0], [73.619698, 82.0], [83.014, 127.0], [83.627403, 82.0], [85.030098, 145.0], [87.009102, 186.0], [89.024696, 672.0], [97.030296, 280.0], [101.024803, 839.0], [113.024902, 751.0], [115.041199, 123.0], [119.0355, 184.0], [126.057098, 105.0], [127.040604, 84.0], [131.036407, 158.0], [143.035507, 213.0], [161.046295, 999.0], [161.752502, 78.0], [179.0569, 604.0], [221.067307, 557.0], [231.858307, 82.0], [341.112213, 177.0], [383.121704, 831.0], [425.132507, 128.0], [444.671997, 107.0], [539.12738, 165.0], [539.221375, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 798.4045 Da; putative annotation: N/A; putative formula: C33H62N6O14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12c:scan:7315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334259", "EXTRACTSCAN": "12720", "SCANS": "12720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-7901000000-1d90c877e111dc7c8f66"}, "peaks": [[71.012199, 975.0], [72.991402, 69.0], [73.027702, 259.0], [83.012299, 112.0], [85.027802, 333.0], [87.007202, 71.0], [88.404099, 42.0], [89.022903, 588.0], [92.188797, 61.0], [92.193497, 43.0], [95.012497, 83.0], [99.007103, 193.0], [100.4617, 36.0], [101.022797, 999.0], [113.022797, 801.0], [119.033401, 295.0], [125.022903, 37.0], [129.447601, 32.0], [131.0336, 41.0], [143.033798, 103.0], [151.919098, 35.0], [159.028702, 111.0], [161.044006, 580.0], [165.8573, 34.0], [179.054901, 58.0], [198.214294, 35.0], [381.228302, 66.0], [387.2034, 321.0], [399.238892, 257.0], [483.034607, 41.0], [814.119507, 50.0], [827.41748, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 310.1054 Da; putative annotation: N/A; putative formula: C15H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334260", "EXTRACTSCAN": "12721", "SCANS": "12721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-2902000000-5bf39f991208e44c3ad1"}, "peaks": [[50.269798, 15.0], [51.358002, 14.0], [51.698502, 12.0], [55.6255, 15.0], [61.987, 191.0], [63.022701, 21.0], [63.310799, 15.0], [65.0019, 123.0], [74.269402, 17.0], [76.0345, 17.0], [83.012398, 62.0], [92.177902, 91.0], [102.535202, 21.0], [106.1819, 19.0], [107.012703, 194.0], [121.942398, 24.0], [124.015198, 37.0], [125.0233, 180.0], [129.974701, 43.0], [137.0233, 37.0], [146.965302, 34.0], [149.0233, 23.0], [150.031097, 485.0], [151.002502, 999.0], [151.034195, 31.0], [152.005493, 46.0], [159.955307, 19.0], [165.019699, 24.0], [165.054596, 184.0], [169.012894, 56.0], [177.018295, 63.0], [191.034103, 46.0], [191.946793, 36.0], [220.826797, 19.0], [272.211487, 23.0], [302.040894, 19.0], [305.007904, 21.0], [313.055908, 107.0], [317.066406, 509.0], [318.070007, 61.0], [479.121307, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-phenylethoxy)oxan-4-yl]oxy-3-hydroxy-3-methyl-5-oxopentanoic acid (delta mass: 428.1482 Da; putative annotation: N/A; putative formula: C24H20N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G2_GG2_01_8338:scan:319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334261", "EXTRACTSCAN": "12722", "SCANS": "12722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1912500000-640b7945d58fd5bcafc1"}, "peaks": [[71.014, 12.0], [89.025299, 18.0], [99.045303, 240.0], [100.046303, 11.0], [101.026398, 80.0], [113.025497, 105.0], [119.035103, 45.0], [125.024803, 839.0], [126.026497, 13.0], [131.037506, 44.0], [141.055405, 17.0], [143.035599, 106.0], [147.029907, 17.0], [149.045105, 85.0], [153.055695, 17.0], [161.045807, 240.0], [179.056702, 273.0], [189.076706, 24.0], [203.059494, 18.0], [221.066605, 122.0], [283.118286, 108.0], [325.127686, 328.0], [326.134613, 18.0], [365.162292, 72.0], [383.170807, 38.0], [427.162201, 999.0], [428.165009, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 220.0945 Da; putative annotation: N/A; putative formula: C9H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-NEB12a:scan:4867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334262", "EXTRACTSCAN": "12723", "SCANS": "12723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9704000000-5e4ab99a9d7e270abd10"}, "peaks": [[53.899101, 15.0], [58.004398, 63.0], [59.012199, 507.0], [59.0867, 13.0], [63.791901, 14.0], [71.012199, 458.0], [71.016197, 23.0], [72.991501, 80.0], [73.027901, 20.0], [80.964302, 16.0], [85.027702, 111.0], [87.007301, 28.0], [89.017197, 30.0], [89.022797, 629.0], [95.012398, 33.0], [101.022797, 489.0], [101.029602, 27.0], [101.059402, 18.0], [101.294296, 18.0], [113.022903, 232.0], [119.033501, 374.0], [128.034103, 35.0], [129.018295, 52.0], [129.054199, 166.0], [131.033798, 32.0], [143.0336, 31.0], [146.080994, 31.0], [147.065002, 117.0], [161.044403, 29.0], [179.054901, 23.0], [268.79129, 18.0], [289.717896, 17.0], [309.081696, 33.0], [309.118896, 999.0], [309.155914, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 44.027 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C9:scan:1012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334263", "EXTRACTSCAN": "12724", "SCANS": "12724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-9853200000-8bee3ea295f7af989a24"}, "peaks": [[59.013199, 602.0], [71.013298, 384.0], [72.9925, 57.0], [73.029099, 42.0], [78.352402, 36.0], [80.546402, 36.0], [82.841301, 33.0], [83.013496, 113.0], [83.049599, 304.0], [84.053398, 78.0], [85.029198, 80.0], [87.008499, 118.0], [89.024002, 696.0], [90.027702, 91.0], [101.0242, 225.0], [102.027496, 48.0], [113.024498, 205.0], [114.028099, 48.0], [119.034698, 286.0], [125.097801, 81.0], [144.038193, 47.0], [148.471207, 44.0], [179.056595, 138.0], [185.117599, 40.0], [187.098099, 141.0], [189.0923, 671.0], [190.095596, 619.0], [219.580704, 46.0], [277.126709, 56.0], [295.134094, 577.0], [296.138, 999.0], [313.144714, 479.0], [357.135498, 298.0], [357.173615, 95.0], [394.156097, 54.0], [475.197693, 855.0], [519.224976, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 198.2002 Da; putative annotation: N/A; putative formula: C13H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_54_11:scan:10909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334264", "EXTRACTSCAN": "12725", "SCANS": "12725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hti-9700000000-8df9a8fbc03562ef0cbd"}, "peaks": [[51.5611, 62.0], [59.0126, 480.0], [66.756203, 814.0], [66.758102, 281.0], [71.012703, 574.0], [73.028198, 651.0], [77.519798, 60.0], [78.805702, 61.0], [79.078003, 72.0], [83.012802, 75.0], [89.0233, 944.0], [92.787697, 65.0], [95.397499, 63.0], [97.028503, 445.0], [99.498199, 71.0], [100.732002, 68.0], [101.023399, 999.0], [113.023499, 502.0], [115.039299, 91.0], [119.034203, 165.0], [125.023598, 100.0], [128.016602, 72.0], [136.419098, 60.0], [143.034302, 268.0], [161.044907, 570.0], [179.055603, 600.0], [179.752396, 64.0], [180.013199, 62.0], [180.420593, 74.0], [182.7388, 62.0], [187.408295, 64.0], [227.514297, 65.0], [237.617996, 75.0], [252.663193, 73.0], [264.23349, 75.0], [294.859009, 64.0], [375.172913, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 117.0804 Da; putative annotation: N/A; putative formula: C5H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334265", "EXTRACTSCAN": "12726", "SCANS": "12726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3901000000-45ba35ef63a23099c7c8"}, "peaks": [[59.012402, 404.0], [71.012299, 42.0], [72.991699, 10.0], [80.963699, 66.0], [83.012497, 27.0], [87.007599, 11.0], [89.023003, 217.0], [100.039101, 299.0], [101.023102, 424.0], [114.055, 18.0], [116.070503, 999.0], [119.033798, 458.0], [124.005898, 11.0], [142.050003, 41.0], [247.040604, 40.0], [337.072388, 312.0], [337.105408, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 235.0328 Da; putative annotation: N/A; putative formula: C7H9NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-2-434-3-S_IR02__041:scan:5919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334266", "EXTRACTSCAN": "12727", "SCANS": "12727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-a3d4e3ce8ebe8809307e"}, "peaks": [[57.702702, 11.0], [61.276501, 12.0], [70.028297, 50.0], [74.0233, 165.0], [79.208298, 13.0], [84.0439, 32.0], [84.1241, 15.0], [98.023102, 29.0], [104.033798, 273.0], [116.033699, 162.0], [146.044693, 999.0], [190.034698, 115.0], [200.786499, 14.0], [215.203506, 15.0], [252.585098, 13.0], [325.934692, 18.0], [351.752411, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 35.0277 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S2_W1:scan:2957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334267", "EXTRACTSCAN": "12728", "SCANS": "12728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3960000000-a78e6394039ae0a3a492"}, "peaks": [[58.030201, 33.0], [71.023499, 83.0], [74.025703, 38.0], [83.026199, 104.0], [84.009499, 40.0], [88.040901, 275.0], [96.008598, 69.0], [96.015503, 21.0], [96.045799, 69.0], [98.026497, 11.0], [102.056099, 99.0], [109.041702, 23.0], [110.027199, 80.0], [112.039597, 17.0], [113.036697, 313.0], [113.070702, 23.0], [114.020401, 116.0], [127.051598, 154.0], [128.036697, 392.0], [131.047897, 212.0], [137.071701, 51.0], [145.065399, 26.0], [146.045502, 165.0], [181.061707, 132.0], [199.070297, 162.0], [225.051895, 999.0], [242.078903, 237.0], [243.063599, 68.0], [260.074799, 35.0], [260.093903, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 59.9569 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_F_NEG:scan:4869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334268", "EXTRACTSCAN": "12729", "SCANS": "12729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6890000000-810e27788dadbd454b19"}, "peaks": [[52.9664, 23.0], [57.034801, 24.0], [69.034698, 189.0], [71.0504, 415.0], [76.959198, 376.0], [80.917198, 33.0], [100.934097, 39.0], [121.029602, 144.0], [133.022003, 558.0], [134.037994, 90.0], [147.009399, 74.0], [149.098007, 125.0], [177.092407, 186.0], [180.985992, 53.0], [193.994202, 29.0], [203.302505, 18.0], [221.082596, 999.0], [222.587906, 19.0], [223.0867, 28.0], [234.934998, 20.0], [237.153702, 25.0], [237.186905, 29.0], [280.854706, 44.0], [281.036011, 37.0], [281.104797, 40.0], [281.140015, 55.0], [281.17749, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 102.0677 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_80LM_BESC-904-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run77:scan:2424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334269", "EXTRACTSCAN": "12730", "SCANS": "12730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6940000000-36bae94869b7a76794bd"}, "peaks": [[54.167801, 15.0], [54.678101, 17.0], [55.103699, 21.0], [56.350899, 18.0], [58.005501, 32.0], [59.013199, 174.0], [60.262001, 15.0], [68.3666, 18.0], [69.459503, 18.0], [71.013298, 365.0], [72.992699, 58.0], [73.0289, 73.0], [75.008499, 22.0], [75.226898, 21.0], [83.013397, 38.0], [85.0289, 113.0], [87.0084, 81.0], [89.024101, 491.0], [93.034401, 338.0], [99.009003, 46.0], [101.024498, 537.0], [104.652603, 20.0], [113.024498, 280.0], [119.034897, 249.0], [119.049896, 57.0], [119.071198, 61.0], [125.025002, 25.0], [129.419296, 19.0], [131.035202, 41.0], [133.050598, 999.0], [137.943497, 21.0], [143.034897, 38.0], [147.030899, 26.0], [157.066696, 31.0], [159.030106, 48.0], [161.045502, 322.0], [161.058395, 38.0], [175.076202, 20.0], [179.056198, 77.0], [179.977203, 23.0], [193.3255, 23.0], [219.066498, 237.0], [244.808594, 23.0], [280.98291, 198.0], [281.088715, 149.0], [281.123901, 672.0], [281.248108, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CORTICOSTERONE (delta mass: 46.0046 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P7_G1-G12_NEG:scan:4775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334270", "EXTRACTSCAN": "12731", "SCANS": "12731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2397000000-f2e07e52d6e8fe62744b"}, "peaks": [[55.1707, 19.0], [55.371601, 22.0], [67.278099, 23.0], [70.378304, 26.0], [72.846199, 20.0], [79.640198, 20.0], [80.324699, 22.0], [82.586899, 23.0], [84.423897, 23.0], [91.393501, 20.0], [95.975998, 22.0], [95.979599, 23.0], [96.978401, 21.0], [98.521103, 22.0], [114.016098, 22.0], [117.570297, 21.0], [123.080902, 234.0], [141.122803, 24.0], [142.513199, 21.0], [148.460907, 21.0], [173.520401, 60.0], [176.942398, 23.0], [189.092499, 131.0], [208.161499, 21.0], [232.333496, 21.0], [241.158905, 999.0], [242.163895, 128.0], [248.394501, 21.0], [267.176086, 26.0], [296.142212, 28.0], [299.202606, 26.0], [309.186005, 45.0], [311.165314, 48.0], [315.197693, 96.0], [325.179993, 21.0], [327.195312, 444.0], [328.202087, 38.0], [340.822815, 24.0], [345.205811, 334.0], [346.211792, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 540.3304 Da; putative annotation: N/A; putative formula: C32H49N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C9_186:scan:2263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334271", "EXTRACTSCAN": "12732", "SCANS": "12732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pia-9610002000-83b57c1c9852737ebc91"}, "peaks": [[57.371601, 85.0], [59.013, 999.0], [71.0131, 780.0], [73.028702, 92.0], [85.028999, 159.0], [87.007896, 113.0], [89.023697, 516.0], [97.885498, 92.0], [101.023903, 670.0], [113.024399, 368.0], [113.031898, 84.0], [119.034798, 400.0], [125.0243, 95.0], [150.554901, 101.0], [179.055893, 298.0], [211.216599, 105.0], [221.066101, 136.0], [221.665695, 80.0], [229.757996, 97.0], [281.622894, 105.0], [337.233002, 99.0], [404.594391, 109.0], [587.513184, 99.0], [699.376221, 655.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 3'-monophosphate (delta mass: 345.0323 Da; putative annotation: N/A; putative formula: C17H7N5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_F1-F12_NEG:scan:603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334272", "EXTRACTSCAN": "12733", "SCANS": "12733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-3392000000-40917f88c4a14a751da0"}, "peaks": [[51.5313, 16.0], [52.685299, 19.0], [72.128403, 18.0], [78.958603, 184.0], [96.969597, 103.0], [98.573502, 17.0], [110.035797, 21.0], [129.647995, 19.0], [173.518005, 133.0], [173.527496, 168.0], [188.579498, 16.0], [211.000504, 999.0], [252.699203, 17.0], [322.043915, 231.0], [410.123596, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 291.1217 Da; putative annotation: N/A; putative formula: C14H17N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334273", "EXTRACTSCAN": "12734", "SCANS": "12734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0219200000-097f3ee2eabbe361cc03"}, "peaks": [[88.043503, 16.0], [97.038399, 17.0], [112.054001, 49.0], [115.056198, 37.0], [130.061996, 250.0], [154.019302, 29.0], [164.070496, 74.0], [177.097702, 46.0], [203.083496, 25.0], [221.090195, 77.0], [225.157196, 26.0], [234.124298, 102.0], [242.181107, 27.0], [278.117493, 164.0], [290.12561, 20.0], [306.0979, 41.0], [308.106293, 51.0], [308.125305, 340.0], [320.135193, 41.0], [332.122803, 95.0], [339.254913, 11.0], [344.125702, 86.0], [350.136688, 173.0], [358.195496, 11.0], [362.139587, 143.0], [380.149506, 999.0], [380.650208, 45.0], [392.156586, 34.0], [404.126495, 23.0], [410.154388, 18.0], [440.242889, 170.0], [440.264496, 36.0], [452.174408, 49.0], [470.14209, 63.0], [470.172211, 100.0], [470.234192, 50.0], [470.264893, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 301.9911 Da; putative annotation: N/A; putative formula: C10H6O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC51:scan:603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334274", "EXTRACTSCAN": "12735", "SCANS": "12735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vn-9831600000-59e3171733e28b3e6a0b"}, "peaks": [[56.386799, 47.0], [57.444801, 50.0], [59.012199, 259.0], [59.285099, 53.0], [61.854599, 54.0], [65.633797, 60.0], [71.012299, 157.0], [71.9422, 66.0], [72.991402, 397.0], [73.027603, 77.0], [75.007103, 67.0], [81.172096, 57.0], [85.027802, 356.0], [85.512001, 60.0], [89.023003, 97.0], [91.904503, 196.0], [91.909599, 70.0], [92.9263, 124.0], [93.5364, 64.0], [94.418602, 74.0], [98.0522, 61.0], [101.023003, 95.0], [103.0019, 140.0], [110.841499, 77.0], [113.023102, 752.0], [128.892197, 86.0], [130.888702, 81.0], [143.237198, 69.0], [144.868393, 116.0], [151.647507, 72.0], [159.835999, 57.0], [175.0242, 120.0], [193.035004, 576.0], [200.6586, 64.0], [220.853394, 118.0], [222.850693, 502.0], [299.976593, 278.0], [300.983612, 124.0], [318.993408, 358.0], [458.130188, 160.0], [459.130707, 131.0], [494.107605, 393.0], [495.027191, 999.0], [495.105408, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385434-02!8-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 594.1586 Da; putative annotation: N/A; putative formula: C32H28N4O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_RA11_01_3157:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334275", "EXTRACTSCAN": "12736", "SCANS": "12736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0093240000-4087830e7f0406085cf7"}, "peaks": [[118.827003, 20.0], [122.069099, 20.0], [131.010193, 19.0], [159.0457, 16.0], [180.447205, 27.0], [209.056793, 20.0], [211.007599, 27.0], [220.423294, 20.0], [249.057602, 14.0], [267.021606, 19.0], [267.066193, 13.0], [269.044006, 191.0], [270.046906, 63.0], [281.046112, 65.0], [283.061401, 66.0], [283.756989, 15.0], [293.045807, 999.0], [294.0495, 154.0], [297.993805, 17.0], [311.053986, 358.0], [312.065094, 18.0], [313.059296, 20.0], [314.045685, 83.0], [322.069214, 18.0], [323.0578, 19.0], [335.060913, 50.0], [341.065002, 21.0], [353.076294, 21.0], [355.07959, 15.0], [368.091003, 25.0], [378.235901, 19.0], [413.088287, 339.0], [414.091003, 48.0], [457.097992, 25.0], [473.1026, 38.0], [588.046387, 15.0], [593.151184, 614.0], [594.15802, 112.0], [594.459473, 15.0], [595.167725, 22.0], [595.205078, 20.0], [741.019409, 17.0], [1151.298096, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00678 PI 34:1 (delta mass: 1059.6317 Da; putative annotation: N/A; putative formula: C64H77N13O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1895.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:10647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334276", "EXTRACTSCAN": "12737", "SCANS": "12737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0050110090-60b417f784b38ab668eb"}, "peaks": [[152.993896, 34.0], [222.999496, 45.0], [241.009995, 169.0], [255.230896, 129.0], [259.020996, 11.0], [281.246399, 220.0], [297.036285, 25.0], [417.23819, 147.0], [553.272583, 21.0], [579.289185, 126.0], [597.296326, 29.0], [726.632874, 11.0], [833.504517, 14.0], [834.51593, 16.0], [835.528625, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 111.9768 Da; putative annotation: N/A; putative formula: C8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Pulled_Sample_QC_180228023327:scan:1012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334277", "EXTRACTSCAN": "12738", "SCANS": "12738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0930000000-92fde85f56c666165ee0"}, "peaks": [[119.0495, 11.0], [120.045303, 12.0], [144.045197, 16.0], [147.032898, 68.0], [160.040497, 169.0], [162.056, 999.0], [181.897202, 11.0], [182.021698, 13.0], [188.035599, 68.0], [206.0457, 520.0], [228.027603, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 20.0064 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G6_206:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334278", "EXTRACTSCAN": "12739", "SCANS": "12739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-88f0b5ba62c73ee42152"}, "peaks": [[55.018002, 22.0], [57.033699, 17.0], [59.013, 74.0], [71.0131, 231.0], [73.028801, 170.0], [75.008102, 10.0], [83.013298, 25.0], [85.0289, 96.0], [87.008301, 113.0], [89.023903, 11.0], [95.013397, 15.0], [96.975899, 11.0], [97.029297, 11.0], [98.971703, 12.0], [99.008499, 36.0], [101.024101, 304.0], [113.024399, 89.0], [143.034897, 11.0], [159.029907, 74.0], [161.045502, 999.0], [177.040405, 18.0], [179.056107, 42.0], [181.051804, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dinoseb (delta mass: 84.978 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_508:scan:8419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334279", "EXTRACTSCAN": "12740", "SCANS": "12740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2930000000-43a414874a07f763e2fa"}, "peaks": [[52.202301, 82.0], [61.987701, 114.0], [66.598602, 90.0], [71.505898, 80.0], [75.1073, 79.0], [81.917099, 84.0], [87.650803, 93.0], [151.076401, 164.0], [173.024994, 83.0], [176.035004, 139.0], [178.051498, 136.0], [180.030304, 96.0], [192.066696, 395.0], [193.025803, 999.0], [194.045898, 679.0], [207.041504, 615.0], [209.021606, 122.0], [239.067596, 258.0], [241.043396, 92.0], [268.155396, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 291.0966 Da; putative annotation: N/A; putative formula: C12H13N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334280", "EXTRACTSCAN": "12741", "SCANS": "12741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-9400000000-7a5d44c4224cef23462e"}, "peaks": [[59.013699, 184.0], [71.013901, 107.0], [72.993202, 118.0], [75.008904, 999.0], [76.012199, 15.0], [85.0298, 12.0], [87.009201, 20.0], [89.024803, 11.0], [90.694199, 10.0], [129.020294, 48.0], [147.031296, 48.0], [165.041199, 617.0], [166.044296, 40.0], [181.504898, 12.0], [332.451813, 12.0], [387.856689, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 144.0412 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:4115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334281", "EXTRACTSCAN": "12742", "SCANS": "12742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-a4de932b5ed4f1191a33"}, "peaks": [[50.514301, 35.0], [51.821098, 41.0], [52.037201, 45.0], [52.881802, 39.0], [53.108799, 36.0], [57.793301, 40.0], [63.188099, 43.0], [71.014099, 82.0], [72.993401, 226.0], [73.029602, 62.0], [73.996696, 44.0], [75.5952, 46.0], [76.422798, 37.0], [79.656601, 39.0], [80.171898, 38.0], [85.029602, 150.0], [85.246803, 44.0], [86.033203, 80.0], [89.024597, 72.0], [89.328598, 44.0], [95.014099, 70.0], [96.960403, 42.0], [97.5784, 40.0], [101.024696, 99.0], [103.004204, 68.0], [104.759499, 37.0], [108.107903, 37.0], [109.340202, 40.0], [113.025002, 441.0], [114.028297, 230.0], [118.352798, 39.0], [131.035507, 134.0], [132.038895, 88.0], [163.025208, 47.0], [173.473907, 99.0], [175.025604, 81.0], [193.036697, 999.0], [194.039993, 710.0], [199.201401, 40.0], [262.029999, 47.0], [337.099487, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 74.0001 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_69_EMR_04_52_JC_Hilic_neg-EMR_04_52_JC:scan:1405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334282", "EXTRACTSCAN": "12743", "SCANS": "12743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-5930000000-5890e02f011c62fbb3cd"}, "peaks": [[43.0173, 266.0], [71.013802, 546.0], [72.987801, 208.0], [91.017601, 309.0], [115.000603, 391.0], [115.004898, 999.0], [143.0495, 194.0], [163.000702, 207.0], [189.040405, 334.0], [206.992798, 233.0], [207.017807, 524.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 162.1981 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334283", "EXTRACTSCAN": "12744", "SCANS": "12744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9f-0905040000-9c133e44c406c7f33601"}, "peaks": [[71.013298, 35.0], [85.028999, 15.0], [87.008499, 27.0], [92.068398, 10.0], [101.0242, 15.0], [108.021797, 16.0], [109.029503, 47.0], [113.024498, 11.0], [117.055702, 28.0], [123.008598, 49.0], [123.045197, 14.0], [124.016296, 35.0], [134.037598, 27.0], [136.016602, 593.0], [137.024399, 83.0], [148.052795, 18.0], [149.060699, 33.0], [151.0401, 534.0], [160.052704, 17.0], [161.045898, 12.0], [163.075897, 12.0], [164.048294, 11.0], [165.055801, 43.0], [173.060303, 15.0], [175.076294, 86.0], [176.084396, 44.0], [191.071304, 23.0], [233.192001, 10.0], [280.074402, 23.0], [295.098114, 50.0], [310.121399, 20.0], [325.144012, 14.0], [328.131805, 24.0], [343.154999, 999.0], [367.299805, 13.0], [383.332886, 11.0], [385.310211, 23.0], [459.346802, 15.0], [505.35321, 881.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenethyl sophoroside (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:2921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334284", "EXTRACTSCAN": "12745", "SCANS": "12745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4800900000-cf4dcb8682423653076f"}, "peaks": [[59.013199, 86.0], [71.013298, 135.0], [72.992599, 12.0], [73.028999, 15.0], [85.029099, 16.0], [87.008301, 18.0], [89.024101, 267.0], [101.024399, 178.0], [113.024498, 79.0], [119.035004, 123.0], [125.0243, 11.0], [131.035004, 34.0], [143.034805, 37.0], [161.045593, 107.0], [179.056107, 413.0], [221.066406, 93.0], [445.171387, 999.0], [505.134094, 11.0], [505.193909, 11.0], [505.319092, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 179.937 Da; putative annotation: N/A; putative formula: C4H4O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.983000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E9:scan:69", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334285", "EXTRACTSCAN": "12746", "SCANS": "12746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5900000000-2d584de5150d4a28828a"}, "peaks": [[57.033798, 11.0], [59.0131, 516.0], [71.013199, 216.0], [72.9925, 54.0], [73.0289, 46.0], [75.008202, 407.0], [83.013496, 17.0], [83.049698, 11.0], [85.0289, 60.0], [87.008499, 41.0], [87.044701, 36.0], [89.024002, 106.0], [99.008598, 16.0], [101.0242, 63.0], [101.0606, 31.0], [103.039803, 56.0], [105.019203, 28.0], [108.021599, 13.0], [111.008698, 16.0], [113.024498, 32.0], [115.003601, 99.0], [117.019302, 11.0], [119.035004, 58.0], [123.045502, 21.0], [129.019608, 64.0], [129.056, 28.0], [131.035294, 37.0], [133.014099, 20.0], [145.050903, 36.0], [147.029999, 359.0], [147.066299, 999.0], [149.045502, 331.0], [149.070908, 11.0], [151.003998, 15.0], [151.061707, 22.0], [159.0298, 118.0], [163.0616, 11.0], [167.034698, 80.0], [177.040695, 110.0], [181.072098, 72.0], [277.152802, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 574.4601 Da; putative annotation: N/A; putative formula: C29H62N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334286", "EXTRACTSCAN": "12747", "SCANS": "12747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0970-9530000000-5204580fb722a1e6f1df"}, "peaks": [[59.012798, 999.0], [68.994698, 486.0], [70.610001, 75.0], [71.012703, 621.0], [75.007698, 208.0], [82.020599, 85.0], [85.028503, 317.0], [87.007401, 125.0], [89.0233, 579.0], [91.742897, 90.0], [94.371902, 75.0], [97.615501, 86.0], [99.0075, 109.0], [101.023804, 414.0], [112.984901, 624.0], [113.023598, 503.0], [119.033699, 378.0], [161.044907, 111.0], [179.055496, 225.0], [220.315399, 178.0], [220.337906, 194.0], [241.217896, 458.0], [253.217697, 120.0], [254.987595, 100.0], [255.2314, 172.0], [279.233002, 161.0], [309.263794, 86.0], [322.274506, 95.0], [463.497711, 94.0], [593.808777, 94.0], [708.506287, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 135.9743 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix499_neg_CE45:scan:3999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334287", "EXTRACTSCAN": "12748", "SCANS": "12748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9620000000-3008edc51eb06d3df063"}, "peaks": [[69.034103, 420.0], [70.587097, 42.0], [71.049797, 999.0], [73.499001, 34.0], [84.990303, 178.0], [91.375999, 33.0], [112.985298, 55.0], [121.029297, 401.0], [126.626099, 36.0], [134.037094, 233.0], [141.053696, 40.0], [147.008698, 126.0], [149.096802, 176.0], [161.284393, 34.0], [170.561493, 32.0], [175.076294, 35.0], [177.091797, 156.0], [203.941193, 33.0], [208.523193, 122.0], [211.031693, 38.0], [221.081604, 331.0], [236.439606, 32.0], [306.414612, 37.0], [357.194305, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 372.1355 Da; putative annotation: N/A; putative formula: C16H24N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "678.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2B2-11082018-3:scan:1184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334288", "EXTRACTSCAN": "12749", "SCANS": "12749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0559001000-4fcae8342aae5c17c175"}, "peaks": [[58.039299, 23.0], [99.056, 23.0], [128.037598, 114.0], [134.061798, 45.0], [135.059006, 23.0], [143.050201, 204.0], [145.066498, 23.0], [148.086395, 23.0], [152.072601, 23.0], [160.003601, 91.0], [167.039795, 45.0], [177.037399, 45.0], [179.056595, 68.0], [180.064896, 45.0], [185.054398, 23.0], [197.063004, 45.0], [210.091003, 68.0], [224.218201, 45.0], [224.427597, 68.0], [225.106903, 23.0], [226.759903, 68.0], [226.9767, 45.0], [227.227798, 45.0], [228.615204, 45.0], [228.822296, 45.0], [231.048492, 23.0], [254.078903, 114.0], [272.093994, 136.0], [273.089203, 23.0], [281.118713, 45.0], [288.067688, 68.0], [305.110687, 45.0], [306.080505, 999.0], [309.135712, 23.0], [327.129303, 159.0], [371.122498, 91.0], [678.223877, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 476.346 Da; putative annotation: N/A; putative formula: C24H48N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096873_n:scan:2257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334289", "EXTRACTSCAN": "12750", "SCANS": "12750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-5930000000-dd4dcc5e00b10f356017"}, "peaks": [[53.7085, 76.0], [54.543999, 68.0], [59.012402, 366.0], [59.461899, 82.0], [60.577099, 71.0], [71.012398, 434.0], [83.048599, 104.0], [89.022903, 563.0], [101.023003, 200.0], [113.022903, 225.0], [119.033699, 118.0], [119.336098, 100.0], [125.095596, 579.0], [137.095993, 154.0], [155.106705, 150.0], [161.045197, 104.0], [162.5159, 106.0], [171.101593, 541.0], [174.954895, 103.0], [179.055496, 214.0], [187.097595, 310.0], [201.113602, 113.0], [209.117996, 999.0], [282.952301, 140.0], [329.234406, 115.0], [355.661102, 94.0], [511.63269, 113.0], [606.071472, 126.0], [630.002686, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 488.3553 Da; putative annotation: N/A; putative formula: C36H44N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098421_n:scan:1911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334290", "EXTRACTSCAN": "12751", "SCANS": "12751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-7921100000-425a1fc922722d65a306"}, "peaks": [[54.045502, 190.0], [59.012402, 840.0], [59.511299, 183.0], [61.4291, 201.0], [71.012299, 643.0], [85.028, 233.0], [85.565804, 202.0], [89.023003, 862.0], [91.899597, 389.0], [99.624702, 259.0], [101.023102, 415.0], [113.022903, 302.0], [119.0336, 397.0], [125.095901, 341.0], [130.706207, 225.0], [137.047195, 231.0], [142.753098, 245.0], [158.404694, 202.0], [169.085403, 286.0], [171.102097, 423.0], [173.081696, 266.0], [179.055801, 565.0], [187.096893, 365.0], [191.068802, 616.0], [205.473297, 219.0], [265.148895, 999.0], [311.170593, 591.0], [315.254395, 429.0], [430.98111, 265.0], [444.594788, 279.0], [516.538086, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE (delta mass: 20.006 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E2_4:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334291", "EXTRACTSCAN": "12752", "SCANS": "12752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-30d6de51308c97a97d8a"}, "peaks": [[59.013199, 48.0], [69.034103, 16.0], [71.013397, 64.0], [73.029099, 21.0], [83.013496, 15.0], [85.029198, 43.0], [87.008499, 218.0], [89.0243, 12.0], [97.029297, 24.0], [99.008598, 62.0], [101.0243, 19.0], [117.019402, 45.0], [125.024498, 31.0], [141.019302, 21.0], [159.029694, 24.0], [161.045395, 190.0], [177.0401, 17.0], [179.056, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 162.0429 Da; putative annotation: N/A; putative formula: C8H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.30.WWC4_neg:scan:1947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334292", "EXTRACTSCAN": "12753", "SCANS": "12753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0920000000-3cc578dbea771a047f51"}, "peaks": [[83.012398, 102.0], [99.009598, 75.0], [101.023598, 237.0], [108.022797, 297.0], [109.025703, 87.0], [113.0242, 130.0], [122.037598, 443.0], [123.0084, 100.0], [123.045197, 999.0], [124.017998, 82.0], [124.047203, 135.0], [125.026001, 165.0], [125.050499, 70.0], [152.0121, 138.0], [165.076599, 83.0], [167.035797, 207.0], [168.007797, 169.0], [237.095306, 71.0], [281.249908, 366.0], [283.264099, 284.0], [284.270905, 93.0], [313.056091, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 298.1774 Da; putative annotation: N/A; putative formula: C16H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334293", "EXTRACTSCAN": "12754", "SCANS": "12754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7920100000-9fb53a890221b56770a1"}, "peaks": [[53.251999, 29.0], [55.018101, 27.0], [57.033798, 45.0], [58.005199, 16.0], [59.013, 761.0], [69.033798, 65.0], [71.0131, 321.0], [71.0495, 17.0], [72.992401, 61.0], [73.028801, 444.0], [75.008301, 19.0], [81.033997, 35.0], [83.013298, 30.0], [83.0495, 31.0], [85.0289, 295.0], [86.000397, 128.0], [87.008202, 354.0], [87.044601, 161.0], [89.023903, 179.0], [97.029099, 20.0], [99.008301, 36.0], [99.044899, 42.0], [101.024002, 222.0], [103.039703, 184.0], [109.029503, 38.0], [113.0242, 74.0], [115.039803, 416.0], [119.034698, 82.0], [125.024498, 22.0], [127.039803, 142.0], [131.034698, 452.0], [143.026093, 10.0], [143.034698, 595.0], [145.0504, 294.0], [161.045593, 13.0], [163.061096, 599.0], [169.123199, 403.0], [179.056107, 10.0], [205.071594, 999.0], [247.082199, 120.0], [291.108307, 16.0], [309.119385, 12.0], [469.190704, 20.0], [479.249298, 679.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 86.0724 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN02_NEGATIVE:scan:1373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334294", "EXTRACTSCAN": "12755", "SCANS": "12755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9200000000-6106b4797143dd3bcfa4"}, "peaks": [[55.017502, 31.0], [57.033199, 239.0], [59.009499, 55.0], [59.012501, 999.0], [65.297699, 30.0], [68.996696, 32.0], [71.012398, 416.0], [71.048897, 85.0], [71.3713, 33.0], [72.991699, 276.0], [73.028198, 86.0], [75.007202, 242.0], [76.049301, 31.0], [78.957802, 69.0], [83.0121, 32.0], [85.028099, 838.0], [85.064499, 48.0], [87.007401, 161.0], [87.473503, 33.0], [88.470703, 34.0], [89.023003, 143.0], [95.012604, 128.0], [99.007202, 196.0], [103.002403, 48.0], [113.022903, 256.0], [115.002502, 35.0], [117.017899, 113.0], [129.018204, 62.0], [129.090302, 62.0], [136.528198, 34.0], [153.847702, 33.0], [154.991806, 115.0], [156.942795, 69.0], [157.086105, 61.0], [175.000198, 64.0], [175.096695, 309.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,3-DIHYDROXYBENZOIC ACID\"\" (delta mass: 120.0206 Da; putative annotation: Salicylic acid - 40.0 eV; putative formula: C7H4O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334295", "EXTRACTSCAN": "12756", "SCANS": "12756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0390000000-3311181d47b7aa2c4d7d"}, "peaks": [[52.670898, 21.0], [55.5037, 22.0], [55.577999, 22.0], [69.436302, 22.0], [75.085899, 29.0], [80.483498, 26.0], [82.082001, 22.0], [82.482399, 23.0], [85.028, 27.0], [87.037102, 24.0], [91.7967, 35.0], [91.801598, 39.0], [92.993896, 29.0], [104.155197, 26.0], [109.028397, 35.0], [137.023193, 370.0], [155.049805, 32.0], [156.316101, 25.0], [158.035599, 59.0], [159.043503, 118.0], [172.051193, 32.0], [173.060104, 178.0], [182.103394, 32.0], [183.044098, 200.0], [185.059906, 54.0], [186.033096, 32.0], [187.039307, 74.0], [199.0392, 33.0], [201.054901, 140.0], [211.039307, 580.0], [212.047195, 312.0], [216.786499, 23.0], [217.014496, 79.0], [227.034103, 66.0], [228.042297, 441.0], [229.050003, 999.0], [229.072906, 42.0], [245.009094, 59.0], [273.0047, 70.0], [273.040314, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 314.1729 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_20:scan:757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334296", "EXTRACTSCAN": "12757", "SCANS": "12757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-8912000000-e163d73408b3d234ff24"}, "peaks": [[55.415401, 55.0], [57.071899, 62.0], [57.290901, 57.0], [59.012402, 301.0], [60.4977, 53.0], [71.012299, 786.0], [73.028, 194.0], [85.028099, 280.0], [89.023003, 532.0], [95.280899, 56.0], [99.007301, 83.0], [99.0438, 123.0], [101.023003, 657.0], [113.023102, 546.0], [113.059196, 107.0], [119.034103, 193.0], [159.029205, 132.0], [161.044693, 999.0], [179.055405, 101.0], [203.128494, 181.0], [267.066803, 127.0], [271.117401, 146.0], [288.902802, 87.0], [333.155487, 438.0], [338.881989, 130.0], [393.134399, 67.0], [429.211212, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 282.1105 Da; putative annotation: Salidroside; putative formula: C14H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334297", "EXTRACTSCAN": "12758", "SCANS": "12758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008a-2900100000-b0857bd73b856b6425c9"}, "peaks": [[71.0131, 316.0], [85.028702, 92.0], [89.023598, 626.0], [101.0233, 261.0], [113.023804, 137.0], [119.0494, 125.0], [125.023903, 154.0], [129.017899, 76.0], [131.034103, 711.0], [136.052094, 101.0], [149.044495, 382.0], [152.010193, 81.0], [173.529602, 225.0], [173.547699, 963.0], [177.258499, 74.0], [179.055603, 81.0], [191.054993, 392.0], [195.065201, 734.0], [311.104004, 76.0], [353.472595, 78.0], [431.154602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 184.1094 Da; putative annotation: SEBACIC ACID; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:5387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334298", "EXTRACTSCAN": "12759", "SCANS": "12759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-7900000000-8663fd0e92a61decbcff"}, "peaks": [[57.0331, 115.0], [59.012501, 425.0], [61.2234, 51.0], [63.7901, 48.0], [71.012398, 224.0], [73.9748, 42.0], [75.007202, 137.0], [85.027901, 591.0], [87.006798, 73.0], [89.023003, 110.0], [91.805603, 56.0], [95.012398, 175.0], [97.064598, 144.0], [99.007401, 152.0], [107.289101, 53.0], [113.022903, 419.0], [115.744598, 46.0], [117.017899, 65.0], [124.131798, 56.0], [134.947601, 49.0], [139.111496, 905.0], [166.819504, 51.0], [183.101593, 999.0], [268.862305, 56.0], [277.163605, 150.0], [282.763489, 62.0], [359.121002, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 302.2094 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ2_neg_1:scan:2626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334299", "EXTRACTSCAN": "12760", "SCANS": "12760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9501000000-b8ab501c3875941c0c4c"}, "peaks": [[57.033699, 38.0], [59.012798, 999.0], [71.012901, 632.0], [73.028603, 145.0], [73.096199, 35.0], [83.012901, 103.0], [85.028397, 199.0], [87.007698, 57.0], [89.023399, 718.0], [95.012604, 51.0], [99.007698, 93.0], [101.016502, 59.0], [101.023499, 866.0], [113.023598, 456.0], [119.033897, 269.0], [132.913605, 31.0], [143.034805, 80.0], [161.046707, 44.0], [173.689301, 34.0], [179.054794, 41.0], [181.335297, 31.0], [185.095901, 39.0], [217.8526, 146.0], [217.879807, 180.0], [303.156097, 64.0], [319.211609, 285.0], [481.2659, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 386.1574 Da; putative annotation: 1-O-((2E,4E)-9-Carboxy-8-hydroxy-2,7-dimethylnona-2,4-dienoyl)-.beta.-D-glucopyranose; putative formula: C18H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:2031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334300", "EXTRACTSCAN": "12761", "SCANS": "12761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9800100000-2e8e4fd6972108b71077"}, "peaks": [[58.005199, 35.0], [59.013199, 619.0], [69.034103, 11.0], [71.013397, 589.0], [72.992599, 88.0], [73.0289, 63.0], [83.013298, 20.0], [85.029198, 92.0], [86.000198, 13.0], [87.0084, 101.0], [89.0242, 779.0], [97.029297, 12.0], [101.024399, 418.0], [113.024498, 85.0], [119.034798, 45.0], [121.029404, 13.0], [131.035004, 478.0], [149.045502, 999.0], [161.045593, 12.0], [177.952194, 11.0], [191.056107, 173.0], [199.239807, 10.0], [248.901199, 11.0], [251.076904, 28.0], [281.088013, 11.0], [311.098907, 21.0], [415.160706, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 67.538 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:6017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334301", "EXTRACTSCAN": "12762", "SCANS": "12762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1190000000-34063a39cdb774377f23"}, "peaks": [[69.0345, 53.0], [71.050102, 92.0], [79.957199, 10.0], [84.990303, 13.0], [96.959999, 162.0], [97.941002, 10.0], [121.029297, 77.0], [134.036896, 30.0], [136.985001, 13.0], [141.053207, 51.0], [149.097198, 35.0], [177.092194, 100.0], [204.9888, 36.0], [218.988693, 42.0], [220.983795, 24.0], [221.081894, 539.0], [221.098297, 12.0], [248.978699, 119.0], [268.985107, 36.0], [269.006989, 32.0], [287.980499, 17.0], [288.121613, 149.0], [288.227814, 13.0], [288.619904, 999.0], [288.992004, 168.0], [289.073303, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epicatechin gallate (delta mass: 884.1723 Da; putative annotation: N/A; putative formula: C48H32N6O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1325.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E7_GE7_01_3046:scan:237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334302", "EXTRACTSCAN": "12763", "SCANS": "12763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920300000-d173336a5e5546090e13"}, "peaks": [[87.737801, 18.0], [123.039597, 14.0], [125.0242, 131.0], [126.026199, 14.0], [151.036697, 48.0], [159.045303, 27.0], [160.056107, 23.0], [161.024002, 26.0], [165.017105, 27.0], [167.950195, 15.0], [168.004898, 27.0], [169.012695, 999.0], [169.607605, 11.0], [170.015594, 34.0], [179.033401, 13.0], [201.057297, 29.0], [203.067001, 25.0], [205.059998, 20.0], [229.051895, 15.0], [230.026199, 12.0], [245.082901, 48.0], [271.06369, 22.0], [287.049286, 14.0], [289.069489, 226.0], [290.078705, 50.0], [315.040802, 13.0], [331.044403, 50.0], [413.086487, 12.0], [437.36911, 10.0], [441.081787, 474.0], [442.083008, 96.0], [443.078186, 16.0], [633.809082, 27.0], [883.183228, 13.0], [906.14502, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 54.01 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E3_NEG:scan:1671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334303", "EXTRACTSCAN": "12764", "SCANS": "12764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9250000000-fb7dadf9e675ba4062c9"}, "peaks": [[50.403702, 95.0], [52.6185, 85.0], [57.033199, 172.0], [59.012501, 698.0], [69.033203, 171.0], [69.601097, 324.0], [71.012398, 428.0], [72.991699, 97.0], [73.028099, 159.0], [75.007401, 197.0], [82.5401, 84.0], [83.049004, 102.0], [85.028603, 101.0], [87.0438, 372.0], [89.023399, 169.0], [96.780701, 108.0], [99.043602, 174.0], [101.022903, 193.0], [113.023102, 95.0], [131.033493, 257.0], [140.133194, 83.0], [149.703903, 79.0], [153.054504, 160.0], [199.3405, 78.0], [214.913696, 112.0], [215.091995, 109.0], [233.066299, 999.0], [233.102005, 513.0], [233.154205, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 53.0272 Da; putative annotation: N/A; putative formula: C3H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334304", "EXTRACTSCAN": "12765", "SCANS": "12765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-8744e45fc73e7971f525"}, "peaks": [[56.070599, 17.0], [57.033501, 84.0], [59.012798, 128.0], [68.854401, 14.0], [70.474602, 13.0], [71.012901, 129.0], [72.991997, 24.0], [73.028297, 40.0], [79.909798, 16.0], [80.725899, 17.0], [83.012802, 37.0], [85.028603, 74.0], [87.007797, 85.0], [89.016899, 28.0], [89.023399, 999.0], [89.028702, 12.0], [89.029999, 21.0], [97.028503, 19.0], [99.043999, 125.0], [101.023399, 163.0], [113.023102, 45.0], [127.901299, 16.0], [129.018494, 28.0], [131.033798, 68.0], [142.050003, 25.0], [143.033905, 35.0], [143.053497, 42.0], [145.013504, 244.0], [147.0289, 22.0], [161.044693, 215.0], [171.029297, 29.0], [171.066498, 32.0], [173.045593, 24.0], [188.092102, 22.0], [189.112701, 52.0], [189.966904, 23.0], [197.0634, 24.0], [198.076508, 18.0], [198.782898, 17.0], [212.822998, 17.0], [215.055099, 37.0], [220.455399, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305181 Harman (delta mass: 256.1057 Da; putative annotation: N/A; putative formula: C11H16N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_D4:scan:721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334305", "EXTRACTSCAN": "12766", "SCANS": "12766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-ecd9f3d1e83f84189459"}, "peaks": [[71.013397, 78.0], [96.772003, 94.0], [103.996399, 79.0], [120.627403, 92.0], [165.055298, 166.0], [166.063507, 319.0], [181.087097, 999.0], [194.520905, 106.0], [224.411896, 99.0], [326.807587, 90.0], [384.065887, 83.0], [434.886414, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 124.0879 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_18:scan:3967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334306", "EXTRACTSCAN": "12767", "SCANS": "12767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-fd3671814a705a644262"}, "peaks": [[59.012299, 114.0], [60.965599, 16.0], [71.012199, 103.0], [73.013901, 121.0], [75.029404, 167.0], [87.302696, 15.0], [88.2743, 17.0], [89.022903, 208.0], [101.022697, 40.0], [112.5084, 19.0], [113.022797, 85.0], [119.033401, 67.0], [123.080704, 999.0], [143.034103, 29.0], [161.044403, 37.0], [179.055099, 302.0], [193.054703, 18.0], [197.751801, 104.0], [249.624405, 18.0], [301.496399, 17.0], [304.201691, 21.0], [360.958893, 18.0], [361.805511, 18.0], [406.316711, 17.0], [409.678009, 18.0], [460.741211, 21.0], [506.218994, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 224.1166 Da; putative annotation: N/A; putative formula: C11H16N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334307", "EXTRACTSCAN": "12768", "SCANS": "12768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9651000000-dbfd0afc95e6e5f0ac1f"}, "peaks": [[54.426701, 230.0], [54.944, 192.0], [59.012798, 820.0], [61.9874, 339.0], [69.396103, 186.0], [71.012802, 530.0], [73.028397, 254.0], [74.023804, 258.0], [89.0233, 999.0], [101.0233, 290.0], [105.748299, 199.0], [111.068703, 202.0], [113.023399, 282.0], [128.034103, 982.0], [130.0867, 727.0], [197.3181, 220.0], [221.823807, 272.0], [241.118103, 292.0], [244.062393, 553.0], [255.171295, 652.0], [271.166412, 321.0], [298.200012, 255.0], [373.102386, 295.0], [373.161713, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tagatose (delta mass: 242.0795 Da; putative annotation: N/A; putative formula: C12H18OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:1863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334308", "EXTRACTSCAN": "12769", "SCANS": "12769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-7930200000-4670310b65d2bbe3b3ba"}, "peaks": [[59.0126, 995.0], [60.787498, 114.0], [71.012604, 782.0], [72.991699, 288.0], [73.028198, 198.0], [75.007401, 292.0], [77.374901, 143.0], [85.028198, 404.0], [89.023003, 428.0], [93.033096, 277.0], [95.049103, 209.0], [96.958801, 139.0], [101.023003, 427.0], [109.065102, 186.0], [113.023102, 314.0], [121.064499, 999.0], [137.022903, 186.0], [137.058594, 158.0], [147.0439, 156.0], [151.075607, 178.0], [153.054504, 315.0], [153.090393, 191.0], [165.054703, 841.0], [181.051193, 148.0], [181.070404, 243.0], [184.801193, 120.0], [195.065308, 491.0], [223.061493, 142.0], [227.055405, 298.0], [233.270401, 127.0], [239.056305, 180.0], [241.070602, 321.0], [259.082306, 501.0], [297.084686, 155.0], [371.097809, 182.0], [391.126312, 141.0], [403.07431, 151.0], [403.124786, 476.0], [421.084595, 158.0], [421.135406, 637.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 362.3029 Da; putative annotation: N/A; putative formula: C17H34N10O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:4327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334309", "EXTRACTSCAN": "12770", "SCANS": "12770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-8901100000-a88548967bf65670b8d3"}, "peaks": [[52.106602, 59.0], [56.185001, 57.0], [59.0131, 462.0], [59.915901, 50.0], [64.038498, 58.0], [65.120598, 51.0], [71.013199, 470.0], [73.028801, 192.0], [78.385498, 55.0], [78.391602, 204.0], [78.396103, 133.0], [78.400497, 86.0], [83.013496, 96.0], [83.548401, 58.0], [85.029099, 197.0], [95.013702, 97.0], [99.0084, 65.0], [101.0243, 999.0], [113.024498, 488.0], [148.582596, 57.0], [161.045395, 840.0], [162.068802, 59.0], [193.610901, 52.0], [193.927704, 59.0], [199.922302, 63.0], [210.671402, 54.0], [313.543213, 176.0], [313.584808, 256.0], [313.616089, 75.0], [329.227814, 56.0], [477.343811, 342.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 366.2251 Da; putative annotation: N/A; putative formula: C17H34O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Final:scan:10010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334310", "EXTRACTSCAN": "12771", "SCANS": "12771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3i-9704300000-c7d483ec55520a78b8f7"}, "peaks": [[53.505901, 64.0], [56.294201, 76.0], [57.5382, 67.0], [59.0131, 280.0], [59.695099, 78.0], [61.277199, 69.0], [62.0261, 70.0], [63.878201, 67.0], [64.794098, 72.0], [65.5429, 63.0], [71.013199, 562.0], [73.0289, 339.0], [77.679802, 71.0], [83.001099, 66.0], [83.013397, 200.0], [85.028999, 342.0], [88.353996, 77.0], [89.024101, 162.0], [90.531097, 84.0], [90.916496, 70.0], [91.914398, 124.0], [96.659401, 72.0], [99.008202, 108.0], [100.4011, 88.0], [101.024002, 999.0], [113.0243, 381.0], [119.034698, 95.0], [125.024498, 73.0], [159.029907, 148.0], [161.045105, 404.0], [169.014099, 185.0], [173.020996, 81.0], [193.9189, 93.0], [250.319504, 92.0], [299.991486, 93.0], [311.062592, 94.0], [331.155609, 268.0], [335.207397, 931.0], [336.2117, 244.0], [407.075012, 98.0], [440.95459, 88.0], [481.263885, 508.0], [482.269012, 285.0], [492.359192, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-8-ol (delta mass: 2.0155 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "146.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1A:scan:1087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334311", "EXTRACTSCAN": "12772", "SCANS": "12772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-6dd9a2ab3e57e983b9b1"}, "peaks": [[53.573299, 104.0], [57.693699, 106.0], [60.686699, 110.0], [92.050102, 269.0], [93.3172, 103.0], [105.214104, 103.0], [105.997002, 107.0], [118.029297, 139.0], [118.065697, 240.0], [121.150703, 108.0], [128.050293, 132.0], [131.037094, 169.0], [144.045303, 999.0], [146.024399, 124.0], [146.060699, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 226.1207 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097032_n:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334312", "EXTRACTSCAN": "12773", "SCANS": "12773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-7956000000-2dc3987ec47fb3585261"}, "peaks": [[50.6628, 74.0], [51.130901, 71.0], [56.936901, 91.0], [56.9771, 72.0], [59.012402, 181.0], [71.849998, 83.0], [79.989601, 94.0], [87.043701, 91.0], [87.570396, 82.0], [88.712402, 82.0], [96.562897, 86.0], [149.059692, 999.0], [152.431702, 88.0], [163.076202, 90.0], [172.610703, 87.0], [207.102402, 157.0], [225.113403, 547.0], [313.144501, 679.0], [345.216003, 98.0], [356.843414, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 296.1263 Da; putative annotation: N/A; putative formula: C15H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096855_n:scan:823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334313", "EXTRACTSCAN": "12774", "SCANS": "12774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbj-9512100000-71caa4b95f3c00602c9b"}, "peaks": [[56.881599, 122.0], [59.012402, 800.0], [60.487, 130.0], [61.323299, 122.0], [62.958099, 115.0], [63.299599, 121.0], [64.084503, 135.0], [67.7938, 143.0], [71.012299, 915.0], [71.927803, 133.0], [73.027901, 165.0], [75.067596, 136.0], [76.616096, 138.0], [77.642403, 162.0], [85.028099, 166.0], [87.505798, 147.0], [89.022903, 999.0], [99.007202, 482.0], [99.043404, 155.0], [101.023003, 820.0], [113.023201, 386.0], [119.033798, 171.0], [123.367302, 176.0], [125.023201, 205.0], [146.960007, 187.0], [149.044205, 170.0], [151.075195, 414.0], [174.955307, 587.0], [181.507904, 168.0], [185.081207, 180.0], [211.185303, 152.0], [219.102097, 384.0], [258.851807, 191.0], [313.130493, 745.0], [315.042389, 248.0], [323.986908, 149.0], [397.091309, 266.0], [445.173615, 633.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of QUINIC ACID (delta mass: 164.0472 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:5736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334314", "EXTRACTSCAN": "12775", "SCANS": "12775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dm-1900000000-9266c704e6b10cd2ba6f"}, "peaks": [[52.465599, 31.0], [58.855499, 33.0], [59.013, 57.0], [59.026798, 33.0], [59.942402, 29.0], [60.618198, 30.0], [68.718201, 34.0], [69.653, 33.0], [73.652199, 34.0], [74.008598, 33.0], [75.008301, 44.0], [75.141701, 31.0], [85.0289, 87.0], [87.008102, 50.0], [93.033997, 306.0], [99.0084, 42.0], [101.0242, 38.0], [101.488998, 37.0], [103.6717, 37.0], [111.0448, 49.0], [117.332802, 47.0], [121.029297, 300.0], [129.019302, 138.0], [133.065399, 41.0], [135.045197, 61.0], [149.024704, 81.0], [149.061096, 58.0], [163.039993, 65.0], [165.055801, 38.0], [168.471695, 41.0], [173.045303, 999.0], [174.048492, 74.0], [177.055298, 40.0], [179.035004, 127.0], [181.050598, 146.0], [186.995499, 53.0], [191.0345, 96.0], [191.055893, 811.0], [192.059692, 93.0], [195.050797, 961.0], [235.024994, 95.0], [239.056793, 51.0], [301.541412, 43.0], [309.154999, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 235.9786 Da; putative annotation: N/A; putative formula: C3H4N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334315", "EXTRACTSCAN": "12776", "SCANS": "12776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1910000000-8e98ad6b48ca06afd0e8"}, "peaks": [[71.012604, 38.0], [85.028297, 62.0], [87.007599, 186.0], [87.924103, 19.0], [89.0233, 32.0], [99.0075, 21.0], [99.924698, 59.0], [101.023201, 17.0], [103.919098, 105.0], [104.927002, 77.0], [106.927696, 17.0], [111.007698, 845.0], [112.011299, 43.0], [113.0233, 18.0], [115.002602, 67.0], [115.919899, 29.0], [116.927696, 15.0], [119.033897, 21.0], [129.018204, 60.0], [130.997696, 18.0], [134.046204, 16.0], [156.958694, 18.0], [158.925293, 12.0], [158.937897, 38.0], [168.998703, 16.0], [172.9534, 23.0], [173.008408, 83.0], [179.055695, 32.0], [191.019196, 999.0], [192.022705, 85.0], [200.948105, 16.0], [213.000793, 26.0], [218.974396, 43.0], [218.989395, 53.0], [219.976593, 16.0], [232.989899, 45.0], [234.984695, 52.0], [237.000595, 66.0], [260.998505, 22.0], [277.996185, 19.0], [293.013489, 66.0], [294.015503, 19.0], [295.002289, 31.0], [322.002014, 61.0], [322.99649, 53.0], [324.977112, 16.0], [341.109985, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 287.1256 Da; putative annotation: N/A; putative formula: C17H22NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A1_Hilic_neg:scan:6738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334316", "EXTRACTSCAN": "12777", "SCANS": "12777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-a3389da0d95e0b8856d7"}, "peaks": [[88.041397, 47.0], [127.048302, 70.0], [128.037003, 141.0], [141.064697, 44.0], [183.005493, 51.0], [184.114395, 17.0], [241.134995, 77.0], [241.175995, 19.0], [325.168091, 371.0], [325.188507, 999.0], [326.172791, 45.0], [453.226196, 80.0], [612.297791, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 232.0501 Da; putative annotation: N/A; putative formula: C9H13O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334317", "EXTRACTSCAN": "12778", "SCANS": "12778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-5902100000-104d6b57d79b6c488d1d"}, "peaks": [[55.192799, 146.0], [59.013199, 332.0], [59.305698, 160.0], [60.701698, 150.0], [61.834702, 136.0], [71.013298, 585.0], [72.819901, 154.0], [85.028801, 179.0], [89.024002, 855.0], [92.071297, 192.0], [101.024399, 591.0], [111.719101, 156.0], [113.024902, 450.0], [119.034798, 402.0], [143.035004, 204.0], [145.029404, 576.0], [161.024399, 352.0], [161.0457, 356.0], [162.031906, 387.0], [177.055496, 395.0], [179.055695, 999.0], [180.043198, 210.0], [313.503815, 175.0], [353.152496, 178.0], [357.118896, 768.0], [375.129791, 286.0], [411.104095, 852.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 374.1367 Da; putative annotation: N/A; putative formula: C15H19N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334318", "EXTRACTSCAN": "12779", "SCANS": "12779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3709010000-7b1c603d9cced481ceb9"}, "peaks": [[59.013599, 46.0], [71.013702, 56.0], [72.992996, 41.0], [73.029404, 19.0], [75.008698, 58.0], [85.029503, 69.0], [87.008499, 19.0], [89.024498, 49.0], [95.013603, 16.0], [99.008904, 34.0], [101.024399, 29.0], [103.0037, 54.0], [113.024399, 332.0], [117.019302, 20.0], [129.019196, 22.0], [131.034897, 35.0], [143.035095, 12.0], [157.014099, 19.0], [158.037598, 12.0], [175.024796, 49.0], [193.0354, 298.0], [319.067902, 52.0], [337.042786, 17.0], [337.078003, 999.0], [567.17218, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 658.3598 Da; putative annotation: N/A; putative formula: C30H58O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334319", "EXTRACTSCAN": "12780", "SCANS": "12780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4x-9700001200-745c668d194b9a373e70"}, "peaks": [[59.013, 772.0], [71.0131, 786.0], [73.028801, 204.0], [83.0131, 85.0], [85.028801, 286.0], [87.008003, 49.0], [89.023697, 659.0], [95.013, 79.0], [95.5681, 17.0], [97.028801, 46.0], [99.008003, 74.0], [101.023697, 841.0], [108.224297, 18.0], [111.008102, 51.0], [113.023804, 588.0], [119.034302, 362.0], [125.023598, 43.0], [129.018799, 82.0], [131.034302, 121.0], [131.378006, 19.0], [132.649002, 17.0], [137.721695, 17.0], [140.3974, 20.0], [143.034393, 89.0], [159.029495, 68.0], [161.045197, 279.0], [179.055801, 81.0], [180.090393, 18.0], [211.317993, 19.0], [213.528305, 19.0], [221.066696, 142.0], [246.881897, 19.0], [303.513214, 68.0], [467.300995, 194.0], [629.356018, 457.0], [791.409973, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 828.3921 Da; putative annotation: N/A; putative formula: C49H56N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.438000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334320", "EXTRACTSCAN": "12781", "SCANS": "12781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6910001106-6e62ca9988a3f111c7eb"}, "peaks": [[71.012703, 352.0], [73.028198, 139.0], [74.934898, 41.0], [76.588699, 40.0], [85.028297, 68.0], [87.0075, 52.0], [89.023201, 304.0], [90.291603, 48.0], [93.2939, 52.0], [93.768997, 47.0], [99.0075, 67.0], [101.023399, 424.0], [113.023201, 238.0], [119.033699, 199.0], [131.0336, 77.0], [138.291306, 41.0], [143.034195, 97.0], [156.763901, 59.0], [161.044296, 203.0], [179.055206, 118.0], [181.535202, 52.0], [198.242203, 60.0], [205.070999, 48.0], [217.473801, 83.0], [221.066101, 166.0], [233.339203, 43.0], [303.500702, 100.0], [329.233887, 45.0], [475.648285, 60.0], [483.296509, 67.0], [645.350586, 247.0], [788.981323, 57.0], [791.40802, 154.0], [807.396423, 69.0], [929.912415, 50.0], [948.69458, 51.0], [953.460327, 999.0], [989.42981, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100998 Quercetin-3-O-beta-glucopyranosyl-7-O-alpha-rhamnopyranoside|Quer-3-Glc-7-Rha|SPECIES|quercetin-3-glucoside-7-rhamnoside|Quercetin-3-O-b-glucopyranosyl-7-O-a-rhamnopyranoside (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Arabidopsis-1-451-4-R_IR02__077:scan:3006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334321", "EXTRACTSCAN": "12782", "SCANS": "12782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0031209000-da5218213b0ad0a8d1ca"}, "peaks": [[51.4828, 11.0], [58.442101, 12.0], [76.806099, 13.0], [132.871307, 14.0], [271.0242, 20.0], [299.019592, 342.0], [300.027191, 33.0], [301.0354, 175.0], [323.407501, 13.0], [446.084991, 197.0], [447.095215, 63.0], [463.089111, 30.0], [609.146301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pesticide5_Prothioconazole_C14H15Cl2N3OS_Redigo (delta mass: 343.0312 Da; putative annotation: N/A; putative formula: C13H9N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080604:Pesticide_Mix5_neg:scan:1865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334322", "EXTRACTSCAN": "12783", "SCANS": "12783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2219000000-0554935b1fdced8efab3"}, "peaks": [[82.6418, 11.0], [87.023102, 10.0], [91.274498, 12.0], [91.799698, 10.0], [97.9571, 11.0], [98.989601, 43.0], [99.997498, 223.0], [112.985802, 22.0], [122.036102, 17.0], [125.016502, 91.0], [127.163902, 11.0], [134.632401, 11.0], [151.516495, 11.0], [154.110504, 10.0], [165.071396, 12.0], [171.286697, 10.0], [180.024094, 70.0], [183.004501, 21.0], [208.736404, 10.0], [213.877594, 11.0], [216.001099, 23.0], [221.032501, 10.0], [232.718506, 11.0], [250.823105, 12.0], [263.843811, 11.0], [264.036987, 38.0], [276.658508, 11.0], [278.016602, 13.0], [278.986511, 10.0], [306.047913, 100.0], [314.305511, 10.0], [319.947113, 11.0], [342.024292, 999.0], [345.026001, 11.0], [352.983185, 15.0], [369.656494, 13.0], [371.862396, 13.0], [375.457489, 10.0], [380.997314, 15.0], [405.828888, 11.0], [466.056396, 13.0], [559.608826, 12.0], [576.920898, 12.0], [598.027222, 12.0], [617.89093, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 736.2223 Da; putative annotation: N/A; putative formula: C35H44O13S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334323", "EXTRACTSCAN": "12784", "SCANS": "12784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0950000000-0d19076ce5876fec469c"}, "peaks": [[81.033096, 29.0], [83.012398, 43.0], [109.028198, 37.0], [123.0439, 234.0], [124.047302, 12.0], [125.023201, 302.0], [126.026299, 13.0], [135.043793, 22.0], [149.023193, 10.0], [151.002502, 16.0], [167.033997, 999.0], [168.037399, 67.0], [179.034302, 20.0], [191.033707, 16.0], [227.071503, 11.0], [245.081802, 25.0], [271.061615, 43.0], [289.071808, 913.0], [290.075287, 117.0], [451.125214, 51.0], [452.126587, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 175.9439 Da; putative annotation: N/A; putative formula: O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334324", "EXTRACTSCAN": "12785", "SCANS": "12785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9500000000-d6f1f593dce08c527c39"}, "peaks": [[59.012402, 775.0], [61.9869, 447.0], [71.012398, 667.0], [72.9916, 267.0], [73.028099, 177.0], [74.023102, 93.0], [75.007202, 452.0], [78.957497, 373.0], [85.008598, 145.0], [85.028, 399.0], [87.007202, 538.0], [88.038803, 139.0], [89.022797, 886.0], [92.926399, 248.0], [94.923401, 183.0], [95.012398, 109.0], [96.0075, 122.0], [96.958504, 676.0], [96.968002, 340.0], [99.007301, 125.0], [101.022903, 501.0], [103.001999, 86.0], [113.022903, 999.0], [113.033997, 85.0], [115.019096, 129.0], [119.033501, 259.0], [124.006104, 358.0], [124.989998, 146.0], [129.018295, 185.0], [130.049606, 90.0], [131.033493, 121.0], [132.029007, 95.0], [135.028397, 238.0], [154.061203, 99.0], [161.025101, 98.0], [161.044403, 247.0], [165.039505, 130.0], [179.056503, 263.0], [181.042007, 100.0], [187.042099, 94.0], [191.036102, 100.0], [193.034897, 124.0], [195.050598, 113.0], [205.0513, 108.0], [217.051193, 91.0], [221.065903, 84.0], [300.039398, 91.0], [339.073486, 119.0], [341.109314, 112.0], [353.09079, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid CollisionEnergy:205060 (delta mass: 132.0421 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334325", "EXTRACTSCAN": "12786", "SCANS": "12786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g6r-1903000000-64d8f7945381abea6b80"}, "peaks": [[54.038601, 24.0], [56.790199, 28.0], [59.012501, 38.0], [69.033302, 48.0], [71.012398, 55.0], [95.012604, 136.0], [96.958801, 60.0], [97.028198, 53.0], [99.9244, 27.0], [100.224403, 24.0], [101.023003, 47.0], [101.306297, 31.0], [116.926804, 32.0], [120.025299, 30.0], [121.028, 34.0], [123.007202, 858.0], [124.015198, 169.0], [125.022903, 560.0], [125.031898, 34.0], [138.030594, 332.0], [139.038803, 164.0], [168.005005, 233.0], [169.012894, 489.0], [169.026398, 45.0], [181.049301, 49.0], [255.911301, 36.0], [301.05661, 999.0], [301.088989, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309076 FA 18:4+2O (delta mass: 308.198 Da; putative annotation: N/A; putative formula: C18H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:11945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334326", "EXTRACTSCAN": "12787", "SCANS": "12787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-3962000000-188674f03d9b8acf3fb1"}, "peaks": [[55.621399, 24.0], [55.626202, 31.0], [60.509602, 25.0], [65.039001, 102.0], [71.049698, 221.0], [76.100098, 29.0], [78.911598, 26.0], [87.3731, 27.0], [89.031303, 26.0], [91.912804, 55.0], [97.065697, 551.0], [98.069099, 42.0], [109.532402, 28.0], [111.333801, 29.0], [112.985703, 78.0], [117.583397, 31.0], [119.086601, 69.0], [121.061501, 48.0], [121.065804, 960.0], [122.069199, 78.0], [125.0243, 40.0], [125.097099, 429.0], [134.5784, 34.0], [137.097107, 53.0], [141.128799, 44.0], [159.3284, 29.0], [168.0009, 30.0], [169.014206, 77.0], [171.102798, 120.0], [185.118103, 955.0], [185.126297, 47.0], [186.121597, 79.0], [209.118195, 323.0], [211.133804, 410.0], [235.133698, 999.0], [235.145706, 46.0], [236.137299, 154.0], [285.622314, 32.0], [289.181091, 227.0], [290.183594, 52.0], [291.197296, 34.0], [299.507599, 29.0], [307.191315, 660.0], [308.194, 145.0], [309.207214, 154.0], [326.431396, 35.0], [347.025513, 32.0], [440.2995, 36.0], [594.788513, 42.0], [607.464172, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 301.9904 Da; putative annotation: N/A; putative formula: C15H12O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:9578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334327", "EXTRACTSCAN": "12788", "SCANS": "12788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-3926000000-87d4fec5228f9d423e2a"}, "peaks": [[50.821999, 89.0], [55.083302, 83.0], [59.1591, 100.0], [83.049797, 647.0], [91.913399, 263.0], [110.894203, 105.0], [112.109001, 98.0], [121.029404, 480.0], [123.008301, 125.0], [125.024399, 211.0], [125.216301, 100.0], [141.260605, 100.0], [147.045105, 122.0], [151.003601, 184.0], [169.014206, 329.0], [178.998596, 134.0], [187.921204, 102.0], [189.092102, 999.0], [205.086899, 411.0], [255.029297, 179.0], [269.827911, 115.0], [300.027191, 950.0], [301.033691, 366.0], [311.128815, 617.0], [312.131805, 132.0], [337.020294, 117.0], [539.588501, 127.0], [586.733215, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 512.14 Da; putative annotation: N/A; putative formula: C21H28N4O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:12087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334328", "EXTRACTSCAN": "12789", "SCANS": "12789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9731000000-72caf8579486a4f0907f"}, "peaks": [[51.005798, 167.0], [59.0131, 490.0], [67.7351, 176.0], [71.013199, 918.0], [80.103798, 201.0], [84.999901, 197.0], [85.028999, 522.0], [89.023903, 999.0], [91.914101, 195.0], [101.024101, 751.0], [112.985603, 350.0], [113.0242, 530.0], [117.121201, 232.0], [119.034698, 426.0], [124.882103, 226.0], [131.035202, 471.0], [149.045395, 304.0], [236.173203, 233.0], [285.330292, 240.0], [291.196594, 687.0], [292.199799, 303.0], [326.411987, 234.0], [331.839996, 228.0], [420.351013, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 3.4596 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S045:scan:10180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334329", "EXTRACTSCAN": "12790", "SCANS": "12790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-84a24170fce7331fa9e2"}, "peaks": [[106.026604, 86.0], [132.042999, 21.0], [133.013199, 108.0], [159.030899, 306.0], [160.040207, 999.0], [161.048203, 73.0], [162.057999, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 35.8573 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F9:scan:62", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334330", "EXTRACTSCAN": "12791", "SCANS": "12791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7950000000-c99a48a664c88f51cae4"}, "peaks": [[59.010601, 30.0], [59.013199, 274.0], [69.033997, 28.0], [71.013298, 244.0], [72.9925, 44.0], [73.029099, 51.0], [75.008301, 72.0], [78.958603, 54.0], [84.990196, 118.0], [85.029099, 46.0], [87.008499, 71.0], [87.044899, 28.0], [89.024101, 135.0], [89.925499, 33.0], [90.933296, 89.0], [96.960197, 27.0], [96.969498, 308.0], [97.029297, 49.0], [101.024399, 352.0], [105.019501, 51.0], [106.928497, 133.0], [106.980904, 31.0], [111.009003, 26.0], [113.024597, 95.0], [115.040001, 36.0], [116.949501, 35.0], [119.035004, 237.0], [122.975899, 85.0], [127.001404, 165.0], [130.964996, 85.0], [131.035202, 73.0], [139.001495, 66.0], [141.091904, 33.0], [142.966599, 27.0], [143.035004, 29.0], [149.045807, 73.0], [156.981903, 39.0], [158.959702, 46.0], [160.940002, 108.0], [165.041702, 26.0], [174.954697, 30.0], [179.056107, 148.0], [185.082001, 38.0], [193.072296, 47.0], [203.093094, 33.0], [211.082504, 999.0], [229.035202, 33.0], [229.069702, 31.0], [247.0457, 59.0], [247.082703, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 223.7539 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000797:scan:3157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334331", "EXTRACTSCAN": "12792", "SCANS": "12792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3609000000-d381f2de8102d6dd4d88"}, "peaks": [[59.012402, 215.0], [60.015701, 16.0], [65.822601, 11.0], [71.012299, 68.0], [72.015602, 18.0], [87.007401, 11.0], [89.022797, 229.0], [90.026299, 52.0], [101.022903, 73.0], [102.026199, 20.0], [113.022697, 58.0], [114.026604, 24.0], [119.033501, 95.0], [120.036903, 33.0], [121.027901, 48.0], [123.043701, 35.0], [131.033493, 18.0], [132.037201, 11.0], [143.033997, 40.0], [144.037094, 25.0], [149.044495, 15.0], [161.0448, 54.0], [162.047699, 44.0], [179.055603, 249.0], [180.058594, 178.0], [181.059494, 33.0], [279.232208, 45.0], [280.226196, 18.0], [281.247803, 47.0], [299.200714, 12.0], [341.108093, 195.0], [342.111298, 999.0], [343.112793, 263.0], [402.272888, 10.0], [403.247894, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 208.0579 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run566:scan:2053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334332", "EXTRACTSCAN": "12793", "SCANS": "12793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-0910077000-20a49f8c19c749f9b22e"}, "peaks": [[83.050102, 70.0], [101.024498, 11.0], [109.029503, 41.0], [111.045097, 82.0], [121.029503, 677.0], [121.033302, 10.0], [123.045197, 122.0], [137.024506, 124.0], [147.913101, 16.0], [147.922806, 13.0], [155.035095, 122.0], [173.045502, 12.0], [202.0504, 15.0], [202.078796, 203.0], [202.100998, 19.0], [299.077087, 22.0], [405.118988, 44.0], [423.130493, 13.0], [427.124908, 29.0], [445.135498, 10.0], [527.119324, 11.0], [527.156128, 792.0], [529.161682, 15.0], [533.167175, 10.0], [545.167114, 12.0], [551.177795, 50.0], [567.171875, 77.0], [583.16687, 42.0], [643.094971, 35.0], [689.098877, 28.0], [689.208374, 999.0], [735.216125, 19.0], [735.293213, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 35.9754 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334333", "EXTRACTSCAN": "12794", "SCANS": "12794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4902000000-9d5d98d8a7a6250dcdfd"}, "peaks": [[71.012001, 298.0], [71.101402, 99.0], [71.1772, 79.0], [71.259697, 99.0], [75.004898, 99.0], [78.959, 827.0], [79.121201, 73.0], [79.534302, 79.0], [89.024002, 602.0], [89.284897, 79.0], [97.128899, 146.0], [101.229599, 86.0], [101.285301, 198.0], [113.023903, 324.0], [118.795097, 205.0], [119.034897, 992.0], [120.0392, 642.0], [131.034897, 238.0], [143.0345, 291.0], [161.046005, 761.0], [161.062103, 159.0], [165.041306, 225.0], [179.057404, 999.0], [179.415894, 93.0], [340.962708, 106.0], [341.108093, 748.0], [341.398895, 86.0], [341.765594, 271.0], [377.089905, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 108.0209 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_C5_250:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334334", "EXTRACTSCAN": "12795", "SCANS": "12795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9700000000-eac442bd5dddcad68a33"}, "peaks": [[50.398201, 36.0], [55.018002, 79.0], [56.222198, 41.0], [57.0336, 60.0], [59.012901, 189.0], [69.033798, 87.0], [69.895103, 43.0], [70.701401, 46.0], [71.013, 999.0], [73.028801, 298.0], [73.065903, 46.0], [78.005096, 47.0], [79.0672, 45.0], [82.120399, 39.0], [83.013199, 286.0], [85.0289, 422.0], [95.013496, 86.0], [99.008499, 176.0], [99.759903, 43.0], [101.023903, 422.0], [110.297501, 41.0], [113.0243, 519.0], [121.196404, 48.0], [122.969101, 477.0], [125.024399, 80.0], [131.315796, 46.0], [132.162796, 57.0], [155.194, 50.0], [159.029495, 155.0], [161.045105, 686.0], [164.957596, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 230.0343 Da; putative annotation: N/A; putative formula: C9H11O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:2778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334335", "EXTRACTSCAN": "12796", "SCANS": "12796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9508000000-5282808350212b5c5a7a"}, "peaks": [[55.3489, 10.0], [58.005299, 40.0], [59.010399, 20.0], [59.013199, 249.0], [71.013397, 312.0], [72.992699, 69.0], [83.013397, 28.0], [85.029198, 64.0], [87.008301, 20.0], [89.024101, 210.0], [93.034401, 23.0], [93.942596, 12.0], [95.013802, 22.0], [97.349899, 11.0], [101.024597, 141.0], [109.029297, 27.0], [113.024498, 90.0], [113.539398, 12.0], [119.035004, 80.0], [121.021599, 11.0], [121.029099, 65.0], [127.003403, 28.0], [139.003296, 21.0], [139.076706, 104.0], [157.014297, 19.0], [157.087097, 15.0], [161.024307, 26.0], [178.934006, 12.0], [199.559006, 12.0], [301.125885, 14.0], [319.139709, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 18.0108 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5_neg:scan:1486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334336", "EXTRACTSCAN": "12797", "SCANS": "12797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0559000000-28102eafaa293a86054d"}, "peaks": [[67.242996, 57.0], [98.955101, 64.0], [111.005898, 73.0], [133.064697, 266.0], [142.945999, 94.0], [152.045303, 50.0], [154.946396, 117.0], [170.940399, 141.0], [181.0867, 89.0], [198.936203, 153.0], [209.002304, 104.0], [218.176193, 342.0], [261.893188, 87.0], [269.155487, 61.0], [271.170593, 325.0], [291.158813, 92.0], [297.150299, 77.0], [303.270203, 67.0], [315.159912, 999.0], [316.163788, 203.0], [333.170685, 294.0], [333.20871, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 342.1706 Da; putative annotation: N/A; putative formula: C19H18N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334337", "EXTRACTSCAN": "12798", "SCANS": "12798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9550100000-5328535667195fa700e5"}, "peaks": [[59.014099, 999.0], [71.014, 535.0], [73.030098, 86.0], [85.0299, 109.0], [89.024803, 986.0], [101.024696, 467.0], [113.024597, 109.0], [124.077904, 205.0], [131.035599, 216.0], [149.046097, 450.0], [191.058304, 251.0], [241.089096, 242.0], [272.069885, 686.0], [287.088593, 383.0], [287.145203, 457.0], [491.151886, 274.0], [491.305603, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 579.398 Da; putative annotation: N/A; putative formula: C42H49N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "758.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:5358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334338", "EXTRACTSCAN": "12799", "SCANS": "12799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9842110000-59eda76a886cb2723abb"}, "peaks": [[59.0126, 756.0], [71.012604, 501.0], [73.028198, 296.0], [78.957703, 134.0], [79.956001, 88.0], [80.963799, 129.0], [83.012497, 291.0], [85.028198, 238.0], [87.007401, 99.0], [89.023102, 613.0], [97.028198, 172.0], [101.023102, 795.0], [112.039101, 159.0], [113.023102, 508.0], [119.033501, 154.0], [125.023102, 80.0], [131.033493, 158.0], [142.049698, 194.0], [143.033493, 103.0], [145.049393, 89.0], [154.049606, 446.0], [156.119003, 53.0], [161.044403, 256.0], [163.059906, 131.0], [179.055298, 96.0], [184.059998, 56.0], [202.070297, 81.0], [205.070404, 999.0], [206.074203, 101.0], [221.065598, 93.0], [233.065399, 68.0], [247.081406, 77.0], [281.247894, 80.0], [284.597107, 64.0], [302.647705, 128.0], [335.3302, 149.0], [336.333588, 70.0], [337.345001, 77.0], [350.235992, 272.0], [376.212708, 56.0], [381.334808, 77.0], [420.240112, 73.0], [436.37619, 210.0], [437.378906, 136.0], [438.393402, 79.0], [510.181305, 249.0], [570.200073, 230.0], [644.476379, 132.0], [757.510315, 61.0], [758.518372, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP031511 Pseudouridine|5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione (delta mass: 281.9377 Da; putative annotation: N/A; putative formula: C10H3O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 15 eV:scan:281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334339", "EXTRACTSCAN": "12800", "SCANS": "12800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0790000000-2198f5ea3f778d4d5c98"}, "peaks": [[110.0242, 12.0], [140.034393, 35.0], [153.0056, 13.0], [153.029404, 811.0], [154.032104, 66.0], [155.044601, 45.0], [174.039902, 15.0], [183.039703, 163.0], [184.042999, 16.0], [243.032593, 20.0], [243.060806, 999.0], [244.037506, 12.0], [244.063507, 104.0], [245.075806, 171.0], [246.079193, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 172.0368 Da; putative annotation: N/A; putative formula: C7H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E33_NEG:scan:2724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334340", "EXTRACTSCAN": "12801", "SCANS": "12801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rt-2900000000-59e3c0a23e0b2ab499ad"}, "peaks": [[64.519203, 93.0], [74.514801, 87.0], [78.957703, 161.0], [83.048897, 242.0], [95.012497, 302.0], [123.007103, 999.0], [127.038498, 243.0], [138.030701, 233.0], [156.285797, 94.0], [166.997101, 460.0], [169.513901, 93.0], [181.0121, 99.0], [182.020599, 758.0], [197.043701, 918.0], [269.066589, 179.0], [369.155487, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 198.0296 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:88", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334341", "EXTRACTSCAN": "12802", "SCANS": "12802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9502000000-4d267a3c3b5d20aa4552"}, "peaks": [[54.451199, 103.0], [59.012501, 831.0], [67.017601, 106.0], [69.526802, 275.0], [69.530899, 387.0], [71.012497, 309.0], [72.9916, 132.0], [73.028, 198.0], [85.028198, 191.0], [89.023201, 246.0], [89.4188, 110.0], [89.888199, 108.0], [96.7808, 169.0], [96.9589, 182.0], [96.969803, 106.0], [101.023102, 336.0], [103.038696, 305.0], [119.033897, 130.0], [136.408295, 98.0], [136.735107, 102.0], [163.060196, 999.0], [181.012604, 165.0], [323.949402, 110.0], [361.046295, 259.0], [361.089386, 751.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 210.0528 Da; putative annotation: N/A; putative formula: C10H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run807:scan:764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334342", "EXTRACTSCAN": "12803", "SCANS": "12803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-6905000000-5b6e21419c61f8d3ca50"}, "peaks": [[59.013199, 999.0], [71.013298, 87.0], [73.029099, 11.0], [85.029297, 24.0], [87.008598, 10.0], [89.024101, 89.0], [101.0243, 63.0], [107.050499, 19.0], [108.0215, 12.0], [113.0243, 49.0], [119.034897, 44.0], [121.029503, 132.0], [123.045097, 28.0], [135.008698, 55.0], [143.035004, 26.0], [151.003601, 13.0], [159.030304, 17.0], [161.0457, 236.0], [166.0271, 375.0], [167.034897, 130.0], [167.071304, 362.0], [167.108307, 10.0], [177.018799, 15.0], [179.056107, 108.0], [209.045898, 24.0], [329.088013, 757.0], [329.120697, 41.0], [329.157715, 135.0], [389.183411, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 104.0241 Da; putative annotation: N/A; putative formula: C3N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:5566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334343", "EXTRACTSCAN": "12804", "SCANS": "12804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvi-0910000000-680995fe19b4ab7311aa"}, "peaks": [[91.053596, 16.0], [93.039803, 12.0], [101.043701, 13.0], [103.058899, 17.0], [104.0298, 21.0], [107.052498, 13.0], [108.026901, 13.0], [115.055, 81.0], [117.037498, 27.0], [119.050797, 34.0], [121.028397, 44.0], [124.014801, 14.0], [129.028, 14.0], [129.037201, 43.0], [130.044205, 29.0], [131.054199, 159.0], [131.062607, 12.0], [132.021896, 165.0], [133.029602, 72.0], [143.046906, 22.0], [145.029297, 72.0], [146.033798, 55.0], [146.045502, 20.0], [147.046402, 164.0], [148.057007, 20.0], [149.026093, 53.0], [157.072098, 24.0], [158.039398, 131.0], [158.537796, 32.0], [159.044601, 999.0], [159.538895, 11.0], [160.019501, 267.0], [160.052994, 487.0], [161.028595, 53.0], [173.023895, 22.0], [175.041, 541.0], [175.076004, 83.0], [175.087402, 47.0], [176.045502, 144.0], [177.055298, 11.0], [189.061005, 43.0], [191.066696, 17.0], [203.037003, 95.0], [204.039993, 232.0], [219.065094, 123.0], [263.055908, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 129.0064 Da; putative annotation: N/A; putative formula: C4H3NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:11312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334344", "EXTRACTSCAN": "12805", "SCANS": "12805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0930000000-1c39b3f632acadf96512"}, "peaks": [[115.055, 73.0], [117.029701, 23.0], [117.036499, 40.0], [141.070404, 255.0], [153.072906, 39.0], [160.840103, 40.0], [168.085403, 61.0], [169.064194, 999.0], [182.059998, 43.0], [183.073196, 85.0], [186.054901, 115.0], [198.087204, 170.0], [210.055496, 137.0], [210.093796, 30.0], [226.087204, 182.0], [254.082703, 235.0], [254.127502, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 245.0903 Da; putative annotation: N/A; putative formula: C10H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334345", "EXTRACTSCAN": "12806", "SCANS": "12806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-4950500000-a6a64054a620077f01bf"}, "peaks": [[51.687401, 41.0], [55.018299, 34.0], [58.029202, 45.0], [59.0117, 22.0], [59.013199, 325.0], [61.660801, 16.0], [64.395897, 15.0], [69.732101, 16.0], [71.013298, 55.0], [73.028999, 28.0], [80.406898, 18.0], [83.013603, 78.0], [85.243401, 20.0], [89.024399, 99.0], [92.038902, 55.0], [97.565201, 23.0], [100.040497, 700.0], [101.024399, 271.0], [102.573402, 17.0], [112.040604, 109.0], [119.035004, 305.0], [124.040604, 19.0], [128.0354, 58.0], [133.873398, 24.0], [140.035004, 35.0], [142.050995, 89.0], [154.050995, 44.0], [159.9897, 21.0], [160.061096, 28.0], [200.057007, 26.0], [202.072296, 511.0], [220.082504, 34.0], [239.9832, 20.0], [244.082703, 76.0], [262.093414, 365.0], [265.702911, 19.0], [272.398102, 22.0], [278.038208, 19.0], [344.480988, 20.0], [465.172913, 999.0], [465.206512, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SB281832 (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_499:scan:6303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334346", "EXTRACTSCAN": "12807", "SCANS": "12807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2009000000-a38839be26ead0edcfc6"}, "peaks": [[57.461601, 16.0], [59.807598, 17.0], [60.942101, 18.0], [67.620102, 16.0], [72.026001, 15.0], [80.18, 19.0], [93.0345, 418.0], [139.778305, 18.0], [161.052002, 54.0], [175.067993, 107.0], [219.057404, 27.0], [253.089493, 23.0], [288.095215, 49.0], [316.126404, 33.0], [316.460785, 21.0], [330.105286, 33.0], [331.100403, 999.0], [343.101501, 99.0], [344.121094, 42.0], [345.116913, 26.0], [357.115906, 293.0], [359.132294, 55.0], [385.109985, 40.0], [387.127197, 268.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:102040\"\" (delta mass: 132.0422 Da; putative annotation: N/A; putative formula: C5H8O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:7108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334347", "EXTRACTSCAN": "12808", "SCANS": "12808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-516900f5abf574a14d0e"}, "peaks": [[50.2813, 13.0], [51.154202, 12.0], [58.005199, 13.0], [62.731201, 15.0], [71.013298, 29.0], [74.691902, 14.0], [76.604301, 15.0], [78.319298, 12.0], [87.569801, 16.0], [88.968201, 17.0], [91.912201, 17.0], [91.914597, 27.0], [93.034302, 49.0], [108.021599, 201.0], [118.986099, 16.0], [123.045197, 321.0], [125.024498, 27.0], [137.024399, 321.0], [137.029297, 23.0], [138.027893, 38.0], [139.0401, 16.0], [152.011505, 169.0], [153.015198, 25.0], [167.034897, 999.0], [168.0383, 82.0], [172.037704, 17.0], [176.648697, 15.0], [186.930405, 14.0], [199.743103, 16.0], [252.690994, 17.0], [299.077209, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 284.278 Da; putative annotation: N/A; putative formula: C13H32N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:7588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334348", "EXTRACTSCAN": "12809", "SCANS": "12809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0910000000-93c4ce99001e872319a7"}, "peaks": [[67.017601, 30.0], [93.033203, 11.0], [96.776001, 21.0], [96.782501, 16.0], [119.048401, 10.0], [132.020401, 27.0], [133.028198, 272.0], [147.043701, 27.0], [160.015396, 165.0], [175.039001, 246.0], [193.049698, 999.0], [219.028595, 40.0], [283.264191, 256.0], [477.326599, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 538.3248 Da; putative annotation: N/A; putative formula: C30H51O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097021_n:scan:2730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334349", "EXTRACTSCAN": "12810", "SCANS": "12810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tj-9720021000-3e17eef63728d70cc6a2"}, "peaks": [[50.465099, 140.0], [50.995602, 136.0], [56.836498, 157.0], [58.1973, 187.0], [59.012199, 330.0], [61.549198, 176.0], [65.448997, 174.0], [75.007004, 248.0], [85.027702, 644.0], [95.012001, 321.0], [99.007301, 294.0], [99.380699, 169.0], [113.022797, 999.0], [116.868202, 189.0], [125.096001, 324.0], [135.043594, 200.0], [136.975296, 174.0], [175.024796, 272.0], [194.919098, 205.0], [235.6483, 226.0], [236.744095, 178.0], [239.143494, 190.0], [259.7211, 209.0], [524.442993, 223.0], [577.374817, 751.0], [645.364685, 313.0], [689.36853, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-Lyoniresinol 2.alpha.-O-.beta.-D-glucopyranoside (delta mass: 67.9884 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098413_n:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334350", "EXTRACTSCAN": "12811", "SCANS": "12811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1010-9712520000-e693df007147b004f27d"}, "peaks": [[55.017399, 50.0], [57.033199, 32.0], [59.012402, 999.0], [71.012398, 676.0], [72.9916, 35.0], [73.028198, 146.0], [83.012497, 156.0], [85.028099, 231.0], [85.999496, 45.0], [87.007401, 87.0], [89.023003, 565.0], [95.012199, 47.0], [96.968201, 73.0], [97.028099, 57.0], [99.007401, 103.0], [101.023102, 802.0], [113.023102, 351.0], [115.038399, 89.0], [119.033798, 243.0], [123.007004, 29.0], [138.031204, 339.0], [139.039093, 56.0], [143.033905, 80.0], [153.054703, 726.0], [157.085907, 48.0], [179.055893, 41.0], [187.039993, 46.0], [202.063293, 143.0], [203.070801, 185.0], [221.082306, 70.0], [232.075195, 37.0], [233.081604, 257.0], [341.105194, 30.0], [355.118988, 85.0], [359.115295, 61.0], [371.113892, 166.0], [373.129303, 301.0], [386.138092, 130.0], [389.124603, 63.0], [395.110413, 86.0], [401.162689, 134.0], [404.148193, 321.0], [405.157806, 106.0], [411.106995, 37.0], [419.1716, 807.0], [426.130615, 158.0], [441.153992, 363.0], [459.164001, 64.0], [581.22467, 996.0], [603.207092, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 272.0535 Da; putative annotation: N/A; putative formula: C14H13N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:2565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334351", "EXTRACTSCAN": "12812", "SCANS": "12812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-8920100000-737a899d459812f9ac8f"}, "peaks": [[50.468102, 84.0], [52.982601, 78.0], [53.194599, 82.0], [57.0331, 139.0], [59.012501, 604.0], [59.276501, 87.0], [61.927399, 97.0], [64.427399, 102.0], [67.020401, 103.0], [71.012398, 311.0], [75.007301, 247.0], [83.341698, 99.0], [85.028, 478.0], [87.0075, 128.0], [89.5532, 100.0], [95.012299, 170.0], [95.652298, 97.0], [99.007202, 279.0], [106.5009, 117.0], [109.028099, 161.0], [113.023201, 586.0], [113.147697, 113.0], [115.002602, 104.0], [125.094803, 141.0], [135.044006, 122.0], [137.059692, 929.0], [151.0383, 110.0], [181.049698, 999.0], [206.949707, 126.0], [209.067001, 132.0], [215.070999, 217.0], [233.923798, 120.0], [258.626587, 100.0], [267.85141, 112.0], [277.071808, 163.0], [393.078613, 114.0], [401.187592, 149.0], [453.101715, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 102.043 Da; putative annotation: N/A; putative formula: C3H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:7075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334352", "EXTRACTSCAN": "12813", "SCANS": "12813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0934000000-a7f5ee8e82c038f565df"}, "peaks": [[93.035797, 99.0], [96.042397, 40.0], [116.072998, 22.0], [119.0522, 999.0], [135.048401, 24.0], [144.037796, 185.0], [145.023605, 99.0], [160.074295, 248.0], [162.054398, 679.0], [165.813797, 80.0], [174.090195, 109.0], [188.074493, 28.0], [203.086395, 88.0], [217.094498, 121.0], [238.064301, 32.0], [239.141296, 32.0], [247.064194, 65.0], [261.099915, 33.0], [280.135498, 103.0], [293.098389, 317.0], [295.160706, 177.0], [323.138092, 74.0], [329.008698, 112.0], [329.03299, 149.0], [367.126495, 474.0], [367.174713, 316.0], [367.23291, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 46.5581 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-GM_n:scan:5252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334353", "EXTRACTSCAN": "12814", "SCANS": "12814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2c-0091040000-4a83c2beab5f4a52a81e"}, "peaks": [[82.320099, 51.0], [87.715797, 54.0], [90.0317, 54.0], [121.403198, 59.0], [121.515404, 52.0], [237.222397, 384.0], [251.239197, 209.0], [263.23819, 320.0], [268.264709, 290.0], [269.247711, 153.0], [294.279602, 999.0], [295.283691, 218.0], [305.027405, 81.0], [305.061615, 82.0], [310.274994, 224.0], [518.4953, 70.0], [520.509399, 224.0], [521.513977, 135.0], [550.522583, 506.0], [551.523926, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 50.0518 Da; putative annotation: N/A; putative formula: C5H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334354", "EXTRACTSCAN": "12815", "SCANS": "12815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9710000000-e638c3ef89c72c21797b"}, "peaks": [[56.2794, 258.0], [59.012199, 900.0], [61.9869, 538.0], [65.371002, 247.0], [67.057297, 245.0], [70.854897, 262.0], [71.012299, 686.0], [78.2883, 277.0], [83.110703, 321.0], [87.157501, 320.0], [88.039398, 314.0], [89.022797, 999.0], [91.798203, 558.0], [96.007896, 434.0], [98.022697, 292.0], [101.022903, 760.0], [113.022903, 648.0], [113.034203, 710.0], [116.07, 369.0], [121.506302, 307.0], [130.085693, 560.0], [133.899399, 303.0], [134.7323, 300.0], [135.043503, 659.0], [182.337799, 302.0], [187.108093, 428.0], [208.968704, 390.0], [213.022003, 536.0], [217.118896, 390.0], [393.089294, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 334.0275 Da; putative annotation: N/A; putative formula: C23H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:14230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334355", "EXTRACTSCAN": "12816", "SCANS": "12816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-8910100000-d0b315593127a4eabd11"}, "peaks": [[51.862, 62.0], [59.012699, 210.0], [59.347599, 57.0], [67.138298, 60.0], [71.012703, 384.0], [87.007896, 198.0], [89.023499, 999.0], [89.027802, 79.0], [89.0326, 87.0], [96.112, 61.0], [100.756203, 67.0], [101.023499, 584.0], [113.023697, 390.0], [118.669502, 62.0], [119.034203, 642.0], [127.0681, 70.0], [143.033493, 139.0], [179.055099, 297.0], [249.060303, 432.0], [429.121185, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 486.1598 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096937_n:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334356", "EXTRACTSCAN": "12817", "SCANS": "12817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9300000000-95c6ef32813d4a469b70"}, "peaks": [[50.2906, 22.0], [51.5499, 22.0], [51.923302, 21.0], [55.7416, 22.0], [59.012402, 202.0], [61.987099, 71.0], [62.7556, 24.0], [67.446503, 26.0], [71.012299, 120.0], [72.9916, 59.0], [75.007599, 32.0], [87.007301, 84.0], [89.023102, 268.0], [92.926598, 999.0], [94.408897, 28.0], [94.923698, 518.0], [96.920601, 64.0], [96.958397, 72.0], [101.023003, 179.0], [102.955704, 39.0], [105.017799, 49.0], [112.821297, 26.0], [113.023102, 143.0], [119.033501, 53.0], [119.340202, 27.0], [119.945702, 62.0], [143.033997, 69.0], [160.914398, 36.0], [161.044495, 72.0], [167.022003, 37.0], [167.302795, 31.0], [179.054993, 235.0], [221.066498, 58.0], [234.860504, 41.0], [236.8564, 41.0], [260.87561, 46.0], [341.110687, 62.0], [383.120514, 145.0], [440.885986, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 162.0528 Da; putative annotation: D-(-)-Tagatose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334357", "EXTRACTSCAN": "12818", "SCANS": "12818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1912000000-1c27cbb01ffddc7594c3"}, "peaks": [[71.011803, 123.0], [71.012398, 170.0], [71.013, 143.0], [89.022202, 159.0], [89.023003, 208.0], [89.023804, 160.0], [97.028198, 107.0], [101.021004, 205.0], [101.022003, 376.0], [101.022903, 525.0], [101.023903, 447.0], [101.024902, 270.0], [101.025803, 105.0], [113.022903, 99.0], [119.0327, 109.0], [119.033897, 119.0], [143.031006, 115.0], [143.032593, 189.0], [143.034195, 202.0], [143.035797, 133.0], [161.039993, 327.0], [161.041901, 658.0], [161.0439, 999.0], [161.045807, 952.0], [161.047699, 600.0], [161.049698, 275.0], [179.050201, 227.0], [179.052399, 430.0], [179.054703, 620.0], [179.057007, 547.0], [179.059296, 334.0], [179.061493, 138.0], [221.059998, 115.0], [221.063095, 203.0], [221.066299, 269.0], [221.069397, 212.0], [221.072495, 123.0], [263.0755, 94.0], [341.102295, 143.0], [341.108307, 187.0], [341.114288, 144.0], [383.105499, 227.0], [383.11261, 402.0], [383.11969, 544.0], [383.126892, 445.0], [383.134003, 262.0], [665.197693, 138.0], [665.213928, 195.0], [665.230225, 165.0], [665.246521, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 9.0446 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:3123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334358", "EXTRACTSCAN": "12819", "SCANS": "12819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-dafc19b0bbecd80e4d63"}, "peaks": [[59.012501, 166.0], [59.012901, 298.0], [59.013302, 396.0], [59.013802, 307.0], [59.014198, 172.0], [71.011803, 140.0], [71.012398, 438.0], [71.013, 760.0], [71.013496, 999.0], [71.014099, 782.0], [71.014702, 455.0], [71.015297, 145.0], [72.9916, 341.0], [72.992203, 615.0], [72.992798, 855.0], [72.993401, 722.0], [72.994003, 425.0], [72.994598, 148.0], [75.007202, 260.0], [75.007896, 494.0], [75.008499, 718.0], [75.009102, 633.0], [75.009697, 376.0], [75.0103, 136.0], [85.028099, 250.0], [85.028801, 446.0], [85.029503, 611.0], [85.030296, 507.0], [85.030998, 290.0], [87.007103, 185.0], [87.007896, 368.0], [87.008698, 544.0], [87.009399, 480.0], [87.010201, 282.0], [101.024002, 144.0], [101.024902, 144.0], [103.003601, 156.0], [103.004601, 147.0], [113.022102, 224.0], [113.023201, 399.0], [113.024399, 539.0], [113.025497, 442.0], [113.026604, 261.0], [193.032196, 281.0], [193.034698, 440.0], [193.037292, 431.0], [193.039795, 269.0], [202.069595, 242.0], [202.072296, 346.0], [202.074997, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 264.1721 Da; putative annotation: N/A; putative formula: C16H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:6733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334359", "EXTRACTSCAN": "12820", "SCANS": "12820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8910500000-8b53fbec41060f289932"}, "peaks": [[54.428501, 27.0], [57.034199, 32.0], [59.013599, 213.0], [59.389, 27.0], [71.013802, 227.0], [72.992798, 128.0], [73.029099, 39.0], [75.008598, 338.0], [78.643898, 28.0], [80.697197, 27.0], [83.102402, 26.0], [85.029503, 337.0], [87.0084, 81.0], [89.023903, 104.0], [90.125999, 26.0], [95.013603, 38.0], [99.0084, 85.0], [103.003502, 105.0], [106.875603, 32.0], [113.024399, 822.0], [115.0028, 34.0], [117.018997, 66.0], [129.019302, 47.0], [131.0345, 82.0], [157.013306, 76.0], [175.024506, 209.0], [193.035797, 184.0], [195.138596, 193.0], [219.176193, 35.0], [263.126312, 67.0], [263.16449, 159.0], [371.169891, 43.0], [439.195587, 999.0], [439.259094, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 484.2682 Da; putative annotation: N/A; putative formula: C26H44O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334360", "EXTRACTSCAN": "12821", "SCANS": "12821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11or-5920001000-16c839e6378cafc1eb7e"}, "peaks": [[56.2416, 82.0], [59.012402, 330.0], [63.6516, 84.0], [67.813698, 504.0], [71.012497, 126.0], [75.277199, 75.0], [89.023003, 280.0], [98.1745, 81.0], [101.023201, 540.0], [103.038803, 208.0], [112.984398, 89.0], [113.022598, 89.0], [119.033897, 230.0], [122.743301, 89.0], [131.033905, 130.0], [143.033997, 236.0], [163.060303, 999.0], [205.070694, 405.0], [247.080597, 396.0], [307.102692, 93.0], [601.324219, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-5-((3-hydroxy-6-methyl-5-(pentofuranosyloxy)octanoyl)oxy)-6-methyloctanoic acid (delta mass: 921.0028 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1414.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_BA7_01_3323:scan:303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334361", "EXTRACTSCAN": "12822", "SCANS": "12822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0314900000-ecf22bc908fd3baccd64"}, "peaks": [[87.142303, 25.0], [89.023201, 39.0], [149.046005, 37.0], [153.092102, 26.0], [154.099594, 24.0], [171.103195, 212.0], [172.106598, 21.0], [189.034607, 35.0], [189.116302, 55.0], [231.126602, 125.0], [236.914597, 29.0], [243.708298, 18.0], [300.014008, 14.0], [320.632812, 23.0], [321.155914, 519.0], [322.149902, 42.0], [325.224609, 23.0], [475.252808, 11.0], [491.040009, 13.0], [492.634705, 10.0], [493.140808, 27.0], [493.268097, 999.0], [494.273407, 94.0], [823.39801, 17.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 145.9859 Da; putative annotation: N/A; putative formula: C5H6OS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201910_SW_5857_neg:scan:3839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334362", "EXTRACTSCAN": "12823", "SCANS": "12823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9810000000-ee35b7ff8ce46464900e"}, "peaks": [[55.018299, 22.0], [57.034, 25.0], [59.013302, 325.0], [71.0028, 13.0], [71.013496, 999.0], [72.992897, 14.0], [73.029198, 359.0], [75.008499, 19.0], [83.013603, 94.0], [85.029297, 397.0], [87.008598, 29.0], [89.0243, 60.0], [95.013802, 70.0], [97.029404, 27.0], [99.008698, 156.0], [101.0243, 716.0], [113.0243, 635.0], [116.906998, 584.0], [125.0243, 27.0], [129.019196, 17.0], [143.034805, 33.0], [159.0298, 99.0], [161.045395, 230.0], [189.0401, 18.0], [212.051102, 65.0], [227.074493, 89.0], [263.164795, 13.0], [292.008087, 262.0], [307.031189, 37.0], [307.118896, 17.0], [307.137604, 38.0], [307.155701, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 169.7584 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.815000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F9:scan:70", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334363", "EXTRACTSCAN": "12824", "SCANS": "12824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-3900000000-9d7af9831f8ae3e2f475"}, "peaks": [[59.0131, 374.0], [68.9431, 89.0], [71.013298, 336.0], [72.992798, 122.0], [77.9935, 105.0], [81.034103, 215.0], [83.013603, 135.0], [87.008499, 162.0], [89.024101, 703.0], [89.982399, 110.0], [101.024399, 111.0], [107.0504, 172.0], [111.008904, 342.0], [112.986397, 123.0], [113.024498, 217.0], [119.035797, 152.0], [125.024597, 735.0], [125.061203, 378.0], [131.035599, 117.0], [137.022903, 117.0], [147.066193, 139.0], [151.003799, 341.0], [151.0401, 126.0], [168.991501, 175.0], [169.013702, 999.0], [169.050598, 751.0], [179.056396, 495.0], [208.351303, 120.0], [285.933899, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_E12:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334364", "EXTRACTSCAN": "12825", "SCANS": "12825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08p1-7900000000-119103b81e02635af4ca"}, "peaks": [[50.3162, 114.0], [52.5658, 132.0], [56.317402, 119.0], [57.033699, 208.0], [58.777199, 132.0], [59.013199, 999.0], [61.537601, 161.0], [64.928398, 159.0], [71.013298, 794.0], [73.028603, 144.0], [75.008003, 309.0], [83.049797, 293.0], [85.029198, 425.0], [85.949501, 140.0], [87.008202, 249.0], [87.0448, 406.0], [89.0243, 907.0], [90.668503, 139.0], [95.820801, 139.0], [97.029297, 379.0], [99.008904, 156.0], [99.045097, 182.0], [101.0243, 479.0], [106.986099, 155.0], [109.029404, 179.0], [112.985901, 924.0], [113.024399, 562.0], [115.040199, 511.0], [119.035103, 401.0], [127.040398, 211.0], [129.055893, 337.0], [130.853897, 161.0], [131.035706, 221.0], [139.001602, 150.0], [143.035202, 218.0], [145.0867, 873.0], [153.0569, 201.0], [157.051407, 219.0], [161.046204, 275.0], [175.097107, 868.0], [179.0569, 401.0], [185.080704, 185.0], [187.098206, 192.0], [197.045303, 191.0], [225.077499, 391.0], [240.310196, 176.0], [264.651794, 158.0], [341.111511, 178.0], [387.203003, 394.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 562.2077 Da; putative annotation: N/A; putative formula: C30H26N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:8373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334365", "EXTRACTSCAN": "12826", "SCANS": "12826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-7910100000-cd2a7455da6164ea85d6"}, "peaks": [[55.3922, 295.0], [59.012798, 910.0], [71.012802, 999.0], [85.028999, 282.0], [89.023399, 734.0], [99.006897, 332.0], [101.023102, 999.0], [113.023399, 701.0], [119.033798, 415.0], [120.077904, 354.0], [131.033905, 367.0], [143.035294, 347.0], [161.044296, 735.0], [163.983902, 290.0], [221.064606, 306.0], [222.683395, 391.0], [449.895905, 343.0], [454.12851, 371.0], [554.578491, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 194.1837 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:6093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334366", "EXTRACTSCAN": "12827", "SCANS": "12827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0902000000-1c1148ff24474d3552c5"}, "peaks": [[74.023598, 13.0], [88.039398, 12.0], [115.0868, 10.0], [134.036499, 197.0], [146.036301, 16.0], [147.044205, 13.0], [148.052002, 15.0], [149.060104, 114.0], [178.026505, 29.0], [193.050201, 999.0], [283.098114, 17.0], [284.105591, 54.0], [299.129211, 34.0], [343.119598, 199.0], [343.195099, 29.0], [357.214691, 14.0], [387.109314, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381066-01_C26H38O8_1H-Naphtho[1,2-c]pyran-7-propanoic acid, dodecahydro-8-(1-hydroxy-1-methylethyl)-3-(methoxycarbonyl)-3,4a,7,10a-tetramethyl-5-methylene-1,4-dioxo- (delta mass: 921.0063 Da; putative annotation: N/A; putative formula: C43H27N3O9S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1398.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_RA2_01_8252:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334367", "EXTRACTSCAN": "12828", "SCANS": "12828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0014900000-09c2657c233cb8ccbce6"}, "peaks": [[135.080505, 12.0], [181.050293, 12.0], [217.049896, 13.0], [227.141495, 30.0], [243.174103, 26.0], [245.195801, 18.0], [255.177994, 14.0], [256.177887, 12.0], [271.164612, 36.0], [282.997314, 12.0], [283.170593, 54.0], [284.177795, 27.0], [299.203308, 15.0], [301.183685, 25.0], [301.226807, 19.0], [303.165985, 17.0], [310.002899, 14.0], [311.024902, 13.0], [329.182404, 17.0], [331.185211, 14.0], [341.22171, 15.0], [342.221802, 15.0], [343.191193, 21.0], [345.210999, 28.0], [355.201508, 18.0], [357.213898, 30.0], [358.2052, 14.0], [359.222809, 23.0], [360.976898, 12.0], [361.23999, 309.0], [362.245789, 31.0], [364.059601, 12.0], [377.19809, 13.0], [377.241699, 14.0], [383.217987, 23.0], [385.198608, 28.0], [386.196411, 23.0], [387.217804, 19.0], [401.233612, 31.0], [403.253815, 12.0], [415.257111, 30.0], [431.210388, 14.0], [433.254608, 58.0], [435.240295, 55.0], [436.238098, 12.0], [445.238708, 13.0], [477.059204, 12.0], [477.250702, 999.0], [478.256104, 202.0], [805.999023, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385663-01_C33H40O18_6-O-beta-D-Glucopyranosyl-1-O-[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-propenoyl]-2-O-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propenoyl]-beta-D-glucopyranose (delta mass: 724.2248 Da; putative annotation: N/A; putative formula: C51H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1447.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8353:scan:368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334368", "EXTRACTSCAN": "12829", "SCANS": "12829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0920010400-2006ddd7376a7588a5ae"}, "peaks": [[132.021896, 21.0], [134.037003, 17.0], [149.059799, 12.0], [160.016693, 262.0], [161.022903, 16.0], [164.047302, 44.0], [175.005707, 18.0], [175.040405, 999.0], [176.043198, 69.0], [179.069901, 16.0], [190.0271, 54.0], [191.033096, 17.0], [193.051407, 45.0], [205.050995, 286.0], [206.052994, 17.0], [223.062195, 95.0], [265.070709, 43.0], [295.080505, 17.0], [325.092285, 22.0], [337.097595, 27.0], [367.100891, 16.0], [499.14621, 14.0], [517.158691, 28.0], [529.158875, 35.0], [547.16571, 108.0], [548.160095, 14.0], [723.215515, 592.0], [724.218811, 150.0], [725.214294, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 1145.5375 Da; putative annotation: N/A; putative formula: C51H71N17O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1338.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8321:scan:372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334369", "EXTRACTSCAN": "12830", "SCANS": "12830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0709000000-20bc9a5203526a059961"}, "peaks": [[71.014702, 13.0], [72.994499, 34.0], [85.029503, 45.0], [89.024101, 47.0], [95.014198, 15.0], [101.0243, 67.0], [103.003403, 108.0], [113.023598, 353.0], [114.0271, 25.0], [129.018494, 13.0], [131.0345, 104.0], [133.013199, 95.0], [157.013397, 44.0], [163.023895, 34.0], [175.023895, 46.0], [193.034897, 815.0], [194.039001, 76.0], [195.036697, 13.0], [435.150085, 11.0], [501.322205, 30.0], [502.326111, 12.0], [1159.559814, 11.0], [1160.55896, 15.0], [1335.589111, 751.0], [1336.59375, 999.0], [1337.595947, 461.0], [1338.598999, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 1588.7194 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1781.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8321:scan:373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334370", "EXTRACTSCAN": "12831", "SCANS": "12831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0904000000-864684745ad3f0fbc442"}, "peaks": [[71.014297, 22.0], [72.994003, 31.0], [85.031403, 22.0], [89.024399, 55.0], [101.023499, 41.0], [103.0037, 83.0], [113.023697, 400.0], [114.028198, 18.0], [115.004997, 16.0], [127.041603, 15.0], [129.0224, 15.0], [131.034103, 127.0], [133.011795, 68.0], [149.047104, 22.0], [157.013596, 49.0], [163.023605, 53.0], [164.0298, 14.0], [175.025894, 71.0], [193.034698, 999.0], [194.039597, 64.0], [1335.59021, 462.0], [1336.595947, 281.0], [1337.60498, 119.0], [1337.698364, 19.0], [1338.599487, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380901-01_C23H24O10S_ (delta mass: 920.9936 Da; putative annotation: N/A; putative formula: C63H124N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1412.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8284:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334371", "EXTRACTSCAN": "12832", "SCANS": "12832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-0392800000-28d3a5c60c56bab54dfa"}, "peaks": [[80.965302, 137.0], [107.049103, 48.0], [151.039001, 253.0], [152.044601, 45.0], [157.069504, 25.0], [167.088501, 40.0], [169.063004, 26.0], [169.876404, 15.0], [170.061996, 13.0], [171.081406, 11.0], [173.059494, 14.0], [183.081406, 23.0], [185.050797, 14.0], [185.095703, 87.0], [187.1082, 10.0], [195.082397, 23.0], [198.067993, 18.0], [201.090897, 49.0], [203.109299, 23.0], [211.074203, 45.0], [213.0923, 756.0], [214.094894, 21.0], [230.060394, 11.0], [231.098206, 13.0], [239.030106, 10.0], [240.098007, 14.0], [242.055206, 19.0], [247.527695, 11.0], [255.055206, 11.0], [255.074402, 13.0], [257.082214, 586.0], [258.084808, 51.0], [263.601196, 11.0], [275.091888, 61.0], [331.079498, 10.0], [339.048187, 50.0], [357.061798, 295.0], [358.069611, 36.0], [409.123688, 198.0], [410.140991, 22.0], [489.144989, 74.0], [490.155914, 36.0], [491.102203, 999.0], [492.102814, 201.0], [493.0961, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 346.1631 Da; putative annotation: N/A; putative formula: C19H27N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334372", "EXTRACTSCAN": "12833", "SCANS": "12833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9600400000-87ecd1c213a62f41afe4"}, "peaks": [[56.669102, 28.0], [57.033901, 29.0], [59.010601, 32.0], [59.013302, 644.0], [61.987499, 43.0], [63.470901, 25.0], [71.009598, 50.0], [71.0131, 913.0], [73.029198, 173.0], [83.013496, 43.0], [85.028801, 178.0], [87.008301, 60.0], [89.0243, 714.0], [90.426003, 30.0], [99.008301, 44.0], [101.0243, 579.0], [111.0084, 46.0], [112.984703, 34.0], [113.024498, 274.0], [125.0242, 62.0], [131.035095, 335.0], [149.046097, 245.0], [161.025101, 33.0], [161.046402, 195.0], [165.091095, 40.0], [167.322693, 39.0], [191.055893, 139.0], [249.7883, 30.0], [317.161713, 170.0], [327.147888, 73.0], [449.19931, 999.0], [459.18811, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 79.9417 Da; putative annotation: N/A; putative formula: H2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334373", "EXTRACTSCAN": "12834", "SCANS": "12834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-11120a9fc4155173b22e"}, "peaks": [[79.9552, 56.0], [134.060898, 11.0], [147.0298, 154.0], [160.038498, 394.0], [162.053802, 999.0], [242.010193, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2S,3S,4S,5R,6R)-6-[[(3S,4S,6aR,6bS,8aR,9R,12aS,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (delta mass: 130.0629 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1071.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:28:scan:4069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334374", "EXTRACTSCAN": "12835", "SCANS": "12835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9400000001-b28b1b526564f33b39cb"}, "peaks": [[71.013901, 985.0], [72.9935, 110.0], [73.029602, 77.0], [75.009102, 409.0], [83.014198, 72.0], [85.030098, 999.0], [87.009201, 302.0], [89.0252, 316.0], [93.8582, 56.0], [95.014603, 82.0], [99.009499, 589.0], [99.152199, 62.0], [101.025497, 629.0], [103.0411, 77.0], [113.025803, 518.0], [115.040703, 77.0], [115.1185, 60.0], [131.0354, 276.0], [143.034805, 148.0], [143.908905, 86.0], [170.7621, 69.0], [205.070206, 94.0], [325.782898, 80.0], [913.438416, 81.0], [941.504883, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 193.9949 Da; putative annotation: N/A; putative formula: C9H7OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_H1-H12_NEG:scan:363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334375", "EXTRACTSCAN": "12836", "SCANS": "12836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9650000000-03be73bc55a3a89db64a"}, "peaks": [[53.442001, 28.0], [54.849201, 26.0], [58.486599, 31.0], [62.118999, 27.0], [63.453499, 30.0], [64.719498, 31.0], [68.1539, 30.0], [72.357201, 28.0], [78.958603, 999.0], [80.641899, 33.0], [94.947899, 33.0], [96.969101, 641.0], [113.983101, 30.0], [138.979507, 243.0], [141.523605, 32.0], [147.086899, 29.0], [149.344299, 39.0], [154.451004, 28.0], [171.005798, 372.0], [173.520004, 382.0], [173.529297, 84.0], [191.525497, 31.0], [195.8759, 31.0], [198.992493, 155.0], [205.251694, 31.0], [241.011307, 451.0], [251.914093, 41.0], [258.029694, 39.0], [259.021393, 377.0], [263.060486, 34.0], [269.86969, 67.0], [287.879791, 55.0], [385.536591, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 320.1478 Da; putative annotation: N/A; putative formula: C17H25N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097063_n:scan:1065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334376", "EXTRACTSCAN": "12837", "SCANS": "12837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2900110000-14fbde5540f61d49827a"}, "peaks": [[59.012402, 293.0], [60.274502, 22.0], [71.012299, 64.0], [73.028099, 57.0], [79.858597, 19.0], [85.028099, 50.0], [89.023102, 36.0], [97.028297, 18.0], [97.750198, 17.0], [99.0438, 39.0], [101.023102, 61.0], [104.776497, 19.0], [108.0205, 123.0], [109.028198, 38.0], [111.007301, 25.0], [113.023003, 78.0], [121.028603, 61.0], [125.0242, 23.0], [127.002701, 21.0], [137.023407, 39.0], [137.059906, 34.0], [138.031296, 46.0], [139.039398, 40.0], [152.010498, 136.0], [153.018295, 158.0], [153.054703, 228.0], [165.056107, 24.0], [169.013901, 22.0], [175.000305, 30.0], [181.012894, 56.0], [182.021698, 90.0], [183.029007, 152.0], [193.011307, 21.0], [196.036804, 21.0], [197.044998, 999.0], [211.060593, 35.0], [225.041595, 40.0], [268.768707, 18.0], [297.061615, 93.0], [319.136993, 38.0], [337.151306, 214.0], [441.176514, 58.0], [443.156189, 136.0], [457.171387, 162.0], [467.154785, 51.0], [485.154205, 23.0], [499.183502, 82.0], [502.075592, 44.0], [517.098572, 131.0], [517.193481, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 178.0629 Da; putative annotation: N/A; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:7457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334377", "EXTRACTSCAN": "12838", "SCANS": "12838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-d5bface2905dd8a131f8"}, "peaks": [[59.013199, 29.0], [67.018303, 11.0], [71.013298, 29.0], [85.029099, 34.0], [87.008301, 17.0], [89.024101, 49.0], [93.034302, 71.0], [101.0242, 22.0], [111.044998, 19.0], [113.024399, 14.0], [119.034897, 19.0], [119.050003, 22.0], [145.029404, 15.0], [161.024094, 11.0], [163.040207, 25.0], [173.045197, 40.0], [191.037292, 11.0], [191.056107, 999.0], [191.070602, 21.0], [192.059402, 92.0], [249.040405, 12.0], [337.093414, 20.0], [369.119293, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 414.1382 Da; putative annotation: N/A; putative formula: C16H30O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334378", "EXTRACTSCAN": "12839", "SCANS": "12839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8911000000-cd49e751f2dc23a60185"}, "peaks": [[59.013699, 63.0], [71.013702, 93.0], [73.029404, 66.0], [83.013702, 24.0], [88.987999, 95.0], [89.024399, 999.0], [92.060097, 14.0], [92.065804, 16.0], [97.029404, 55.0], [101.024399, 318.0], [103.040001, 33.0], [113.024498, 29.0], [115.040199, 19.0], [119.035004, 56.0], [125.024597, 25.0], [131.035004, 11.0], [143.035095, 67.0], [145.050903, 70.0], [161.045502, 312.0], [163.061203, 558.0], [179.055496, 12.0], [205.072098, 106.0], [265.092712, 52.0], [289.088898, 11.0], [295.105591, 11.0], [307.10611, 33.0], [325.11441, 145.0], [367.124115, 57.0], [409.134613, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 303.1079 Da; putative annotation: N/A; putative formula: C12H13N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334379", "EXTRACTSCAN": "12840", "SCANS": "12840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0492000000-4387214f76614756338d"}, "peaks": [[71.013496, 18.0], [73.029404, 13.0], [78.958702, 14.0], [89.024399, 22.0], [97.029198, 22.0], [101.024399, 56.0], [113.0242, 12.0], [119.035301, 11.0], [143.034805, 36.0], [161.045502, 227.0], [179.056107, 124.0], [242.059906, 17.0], [242.079895, 999.0], [302.101105, 251.0], [341.1091, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 742.4481 Da; putative annotation: N/A; putative formula: C28H62N12O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.494000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334380", "EXTRACTSCAN": "12841", "SCANS": "12841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8900000103-8503d14969ece5787815"}, "peaks": [[71.012703, 524.0], [73.028397, 273.0], [75.471901, 32.0], [82.169403, 27.0], [83.012703, 119.0], [85.028397, 327.0], [87.007599, 65.0], [89.0233, 380.0], [95.012703, 75.0], [98.869301, 32.0], [99.007698, 83.0], [101.0233, 999.0], [103.038902, 91.0], [113.0233, 386.0], [115.038803, 34.0], [119.033798, 183.0], [143.033997, 58.0], [159.0289, 97.0], [161.0448, 248.0], [163.061493, 28.0], [205.070999, 43.0], [215.694199, 99.0], [291.646088, 29.0], [303.507599, 98.0], [342.6651, 30.0], [433.331299, 192.0], [513.97583, 32.0], [595.385498, 175.0], [739.427002, 86.0], [757.438293, 286.0], [795.153015, 44.0], [903.495117, 886.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 306.2561 Da; putative annotation: N/A; putative formula: C20H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334381", "EXTRACTSCAN": "12842", "SCANS": "12842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9700000000-53f2f86303bb1316b478"}, "peaks": [[53.850399, 32.0], [59.012798, 294.0], [66.449997, 35.0], [68.343201, 36.0], [71.012901, 999.0], [73.028603, 316.0], [83.013, 92.0], [85.028503, 410.0], [89.023598, 155.0], [95.013, 83.0], [97.028603, 38.0], [97.042, 34.0], [99.008003, 177.0], [101.023598, 676.0], [109.058701, 34.0], [113.023499, 603.0], [114.9907, 34.0], [117.917099, 32.0], [119.034103, 61.0], [125.023903, 38.0], [147.787796, 43.0], [159.029495, 144.0], [161.044907, 590.0], [161.0858, 35.0], [200.324203, 42.0], [215.555405, 156.0], [250.343796, 38.0], [458.398804, 35.0], [467.301788, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 462.2959 Da; putative annotation: N/A; putative formula: C31H42OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334382", "EXTRACTSCAN": "12843", "SCANS": "12843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9503120000-1ee6dff7fe544c6d69b2"}, "peaks": [[71.012398, 532.0], [72.9916, 166.0], [74.510803, 70.0], [75.007301, 267.0], [84.318001, 70.0], [85.023399, 70.0], [85.028099, 911.0], [85.064499, 457.0], [85.480698, 63.0], [87.007202, 150.0], [87.043602, 82.0], [95.012604, 125.0], [97.064598, 208.0], [99.007401, 154.0], [103.002502, 119.0], [111.043404, 83.0], [113.023003, 999.0], [114.360298, 62.0], [117.018303, 109.0], [134.565796, 67.0], [154.179001, 64.0], [175.023804, 290.0], [176.876495, 68.0], [179.144897, 68.0], [189.121597, 80.0], [237.097794, 74.0], [249.777802, 76.0], [266.102997, 87.0], [286.076691, 71.0], [357.279388, 369.0], [369.279114, 288.0], [380.602112, 73.0], [387.28949, 505.0], [401.269196, 242.0], [461.29129, 266.0], [532.227478, 80.0], [545.24939, 99.0], [550.23468, 162.0], [557.248779, 82.0], [593.24292, 465.0], [637.337524, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (12Z,15Z)-7,9,10-Trihydroxyoctadeca-12,15-dienoic acid (delta mass: 120.0425 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334383", "EXTRACTSCAN": "12844", "SCANS": "12844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1239000000-176fa20d78184c6438a1"}, "peaks": [[71.012398, 16.0], [85.576897, 16.0], [87.043198, 17.0], [91.0383, 208.0], [97.064598, 21.0], [125.095703, 27.0], [137.095703, 26.0], [141.091705, 19.0], [146.497894, 21.0], [151.002396, 18.0], [152.994003, 35.0], [153.053802, 23.0], [171.1017, 183.0], [183.101303, 35.0], [201.112396, 149.0], [203.544907, 19.0], [211.133194, 48.0], [221.154495, 66.0], [223.058807, 21.0], [229.144196, 24.0], [233.152298, 23.0], [239.165207, 58.0], [251.165405, 73.0], [291.196411, 151.0], [300.09549, 18.0], [309.207306, 464.0], [327.217896, 999.0], [337.071289, 25.0], [371.112, 31.0], [383.113007, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 124.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S070:scan:6474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334384", "EXTRACTSCAN": "12845", "SCANS": "12845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0519000000-9391b31f1a83e22f154b"}, "peaks": [[101.024498, 28.0], [103.0056, 57.0], [111.015503, 59.0], [113.022697, 60.0], [131.033905, 65.0], [141.016907, 67.0], [147.060806, 25.0], [175.025101, 93.0], [193.034698, 944.0], [194.031906, 59.0], [194.040405, 30.0], [269.074097, 69.0], [272.125702, 219.0], [314.049408, 100.0], [314.095093, 75.0], [314.145813, 150.0], [315.118988, 186.0], [315.133301, 535.0], [315.995789, 75.0], [316.1315, 75.0], [316.166107, 189.0], [317.050903, 999.0], [317.075592, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 1466.6914 Da; putative annotation: N/A; putative formula: C66H102N10O27)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1615.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:1249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334385", "EXTRACTSCAN": "12846", "SCANS": "12846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-8910000000-db51d97c20dffd5c7cd4"}, "peaks": [[51.124401, 80.0], [59.012501, 596.0], [60.1656, 70.0], [71.012497, 699.0], [73.028198, 325.0], [85.028099, 637.0], [87.007004, 110.0], [89.023003, 614.0], [90.121498, 75.0], [91.863701, 96.0], [101.023003, 531.0], [113.023399, 999.0], [115.038696, 104.0], [121.526398, 89.0], [131.033798, 616.0], [139.741699, 87.0], [143.033997, 347.0], [145.049698, 233.0], [149.044296, 143.0], [171.053696, 100.0], [205.072006, 125.0], [263.077515, 159.0], [293.909607, 83.0], [337.115112, 207.0], [469.154694, 245.0], [647.931885, 107.0], [703.090515, 103.0], [872.389404, 96.0], [1198.189697, 107.0], [1211.842163, 99.0], [1382.637207, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 404.1129 Da; putative annotation: N/A; putative formula: C22H20N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096983_n:scan:1066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334386", "EXTRACTSCAN": "12847", "SCANS": "12847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-100d-3912000000-405f2f409df4e8488daf"}, "peaks": [[59.012501, 999.0], [71.012398, 614.0], [73.027901, 144.0], [83.012199, 83.0], [85.027901, 271.0], [89.023003, 540.0], [101.023003, 810.0], [112.9841, 97.0], [113.022903, 231.0], [119.033699, 137.0], [121.028099, 108.0], [125.022903, 78.0], [131.033707, 244.0], [137.023102, 393.0], [138.031097, 227.0], [139.039307, 112.0], [151.039093, 152.0], [152.046799, 423.0], [153.054504, 347.0], [165.054703, 94.0], [167.032898, 96.0], [167.070206, 721.0], [175.690796, 83.0], [181.013702, 217.0], [181.049301, 383.0], [181.122101, 141.0], [182.0215, 383.0], [182.057297, 139.0], [183.029495, 242.0], [183.065506, 103.0], [193.050003, 85.0], [195.065399, 143.0], [197.044693, 960.0], [209.043594, 93.0], [209.081299, 195.0], [211.0616, 174.0], [225.112595, 160.0], [226.116699, 222.0], [326.062714, 101.0], [341.089111, 519.0], [358.141693, 77.0], [359.150299, 103.0], [360.154205, 206.0], [373.163696, 109.0], [376.154694, 128.0], [391.17691, 498.0], [474.113098, 77.0], [509.167114, 351.0], [552.212891, 84.0], [553.229919, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 90.0311 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098439_n:scan:1080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334387", "EXTRACTSCAN": "12848", "SCANS": "12848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ds-6930110000-5205f5daead27e4d6f59"}, "peaks": [[58.1549, 72.0], [59.012299, 834.0], [61.986801, 79.0], [63.757999, 65.0], [71.012398, 443.0], [73.027901, 118.0], [80.627701, 69.0], [82.645897, 79.0], [85.028, 196.0], [85.303902, 69.0], [89.022797, 812.0], [101.022598, 251.0], [113.022797, 113.0], [123.007401, 107.0], [137.022705, 196.0], [138.030701, 170.0], [151.002701, 85.0], [153.018005, 181.0], [153.054199, 393.0], [154.026001, 120.0], [163.039597, 83.0], [164.046494, 133.0], [167.033798, 294.0], [179.069901, 96.0], [182.021606, 281.0], [183.029404, 331.0], [189.112106, 180.0], [197.044601, 999.0], [202.062103, 179.0], [208.037903, 266.0], [209.079193, 118.0], [223.060501, 671.0], [233.083801, 98.0], [239.056305, 77.0], [277.032806, 88.0], [299.009186, 159.0], [327.072205, 164.0], [334.217987, 91.0], [373.131012, 159.0], [405.158905, 100.0], [415.141693, 546.0], [526.822205, 102.0], [560.806885, 107.0], [565.227783, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxybenzoic acid - 40.0 eV (delta mass: 414.1519 Da; putative annotation: N/A; putative formula: C32H18N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334388", "EXTRACTSCAN": "12849", "SCANS": "12849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-4900000000-5ee74c0f05430111c742"}, "peaks": [[57.033901, 519.0], [59.013199, 205.0], [65.038902, 39.0], [67.018204, 26.0], [71.013298, 108.0], [81.034203, 79.0], [83.013397, 27.0], [83.049797, 332.0], [85.029099, 55.0], [85.503899, 21.0], [89.0242, 30.0], [91.0186, 311.0], [93.034203, 231.0], [96.611702, 27.0], [99.045097, 318.0], [101.024399, 137.0], [108.021698, 62.0], [109.021896, 47.0], [109.029404, 826.0], [111.045097, 586.0], [113.024498, 57.0], [121.029297, 219.0], [123.045097, 398.0], [125.0242, 186.0], [135.008804, 727.0], [137.024094, 156.0], [143.035095, 29.0], [153.019302, 999.0], [155.034897, 278.0], [161.045502, 81.0], [243.066696, 32.0], [305.088715, 47.0], [364.358002, 26.0], [423.129608, 85.0], [459.1138, 63.0], [465.141113, 51.0], [470.306885, 29.0], [567.167786, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 125.048 Da; putative annotation: N/A; putative formula: C6H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334389", "EXTRACTSCAN": "12850", "SCANS": "12850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-9500000000-1efa67fd6d60cc094d35"}, "peaks": [[55.017502, 16.0], [55.506802, 13.0], [57.033199, 105.0], [59.012501, 429.0], [61.791599, 14.0], [61.9547, 19.0], [67.017197, 17.0], [68.997002, 19.0], [71.012398, 235.0], [72.991699, 119.0], [73.027901, 65.0], [75.007202, 98.0], [80.044403, 39.0], [80.049103, 795.0], [84.019997, 18.0], [85.028, 657.0], [87.007401, 121.0], [89.023003, 142.0], [95.012497, 179.0], [99.0075, 221.0], [100.002502, 35.0], [101.023102, 42.0], [103.002296, 77.0], [108.665703, 19.0], [113.023102, 494.0], [115.002296, 46.0], [117.017899, 72.0], [119.049004, 36.0], [124.0298, 33.0], [124.039101, 999.0], [129.017899, 56.0], [175.0242, 29.0], [187.842407, 21.0], [193.034607, 75.0], [220.067993, 39.0], [220.098495, 30.0], [230.853806, 18.0], [237.127808, 17.0], [300.025391, 26.0], [300.072601, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 142.0268 Da; putative annotation: N/A; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:2073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334390", "EXTRACTSCAN": "12851", "SCANS": "12851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-3922000000-7ca7941b41a5b8bd7d92"}, "peaks": [[59.0126, 70.0], [67.0177, 34.0], [71.012703, 85.0], [76.245598, 30.0], [78.917702, 180.0], [79.9561, 126.0], [80.025497, 30.0], [80.963997, 126.0], [81.033203, 53.0], [83.012802, 60.0], [93.033302, 32.0], [94.028702, 75.0], [96.958603, 150.0], [97.028503, 83.0], [99.042702, 33.0], [107.048599, 38.0], [108.020401, 466.0], [111.0075, 89.0], [115.002403, 214.0], [119.048599, 36.0], [121.028198, 47.0], [123.007004, 32.0], [123.043602, 150.0], [135.043701, 40.0], [135.304092, 31.0], [150.031204, 109.0], [152.0103, 667.0], [159.080704, 93.0], [161.023697, 45.0], [165.054596, 35.0], [167.033997, 999.0], [175.0383, 32.0], [177.054504, 76.0], [195.065002, 71.0], [203.070801, 167.0], [204.970596, 31.0], [208.890594, 33.0], [221.046097, 65.0], [221.0811, 153.0], [257.432007, 37.0], [265.037415, 43.0], [265.071899, 215.0], [265.106812, 40.0], [272.582886, 34.0], [290.342407, 30.0], [291.016388, 147.0], [293.175415, 32.0], [309.025513, 174.0], [309.062592, 393.0], [309.100403, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-O-methylhirsutanonol (delta mass: 246.1101 Da; putative annotation: N/A; putative formula: C11H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:10996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334391", "EXTRACTSCAN": "12852", "SCANS": "12852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rx-6986000000-17920548705f92ee1b5d"}, "peaks": [[59.013, 54.0], [64.1474, 24.0], [71.0131, 33.0], [79.956596, 61.0], [80.9646, 115.0], [83.049599, 875.0], [83.052101, 45.0], [84.0532, 42.0], [89.023903, 40.0], [91.913101, 46.0], [94.9804, 39.0], [101.024399, 49.0], [101.060501, 161.0], [103.821198, 24.0], [108.578598, 22.0], [109.029198, 147.0], [112.985497, 99.0], [113.0243, 45.0], [115.076103, 121.0], [121.029297, 635.0], [121.033699, 30.0], [122.032799, 49.0], [123.044998, 70.0], [130.547195, 25.0], [134.582001, 24.0], [146.081604, 24.0], [147.045105, 73.0], [164.986099, 64.0], [169.014603, 42.0], [171.102798, 37.0], [179.071198, 32.0], [185.067596, 23.0], [189.091599, 27.0], [204.078903, 78.0], [205.086807, 409.0], [206.0905, 43.0], [215.850204, 26.0], [219.102402, 808.0], [220.106094, 163.0], [225.007507, 93.0], [253.094193, 34.0], [265.900299, 24.0], [270.337189, 25.0], [270.549896, 23.0], [301.000885, 34.0], [315.333099, 23.0], [341.139099, 999.0], [342.142792, 174.0], [446.217407, 24.0], [571.908081, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 326.1727 Da; putative annotation: N/A; putative formula: C17H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334392", "EXTRACTSCAN": "12853", "SCANS": "12853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9510000000-a94e9e3ae0806291f884"}, "peaks": [[51.5382, 37.0], [55.018902, 53.0], [57.0345, 61.0], [59.011101, 59.0], [59.013901, 999.0], [71.013901, 599.0], [72.3237, 46.0], [73.029503, 410.0], [83.013802, 136.0], [85.029602, 321.0], [87.0093, 49.0], [89.024498, 316.0], [90.591904, 37.0], [91.461403, 300.0], [97.1017, 43.0], [99.009102, 74.0], [101.024498, 617.0], [103.040199, 127.0], [113.024597, 207.0], [115.040298, 69.0], [117.281998, 45.0], [119.035202, 223.0], [122.405296, 52.0], [125.024696, 63.0], [131.035004, 77.0], [136.016205, 60.0], [143.035004, 119.0], [159.030106, 70.0], [161.045502, 279.0], [163.061295, 156.0], [185.364197, 48.0], [194.693207, 48.0], [205.071899, 329.0], [247.082199, 70.0], [251.290207, 50.0], [260.792999, 47.0], [313.165588, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: vanillic acid|4-hydroxy-3-methoxybenzoic acid (delta mass: 92.9645 Da; putative annotation: N/A; putative formula: C4H-1NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334393", "EXTRACTSCAN": "12854", "SCANS": "12854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-3930000000-0615d17ed545811fdd14"}, "peaks": [[79.957298, 352.0], [80.965103, 222.0], [81.034599, 43.0], [81.953102, 68.0], [90.555, 32.0], [95.014198, 32.0], [95.952301, 435.0], [96.960098, 995.0], [98.9561, 37.0], [105.034798, 54.0], [106.204597, 32.0], [108.021698, 658.0], [109.029503, 90.0], [121.029602, 169.0], [122.037804, 56.0], [123.045197, 299.0], [125.024498, 79.0], [132.021698, 58.0], [134.037506, 62.0], [136.048492, 79.0], [147.040695, 127.0], [147.899506, 39.0], [147.909195, 54.0], [147.918701, 111.0], [147.928696, 69.0], [147.937195, 47.0], [150.032303, 616.0], [152.011505, 854.0], [160.016907, 66.0], [162.032303, 287.0], [162.064301, 30.0], [165.055695, 277.0], [166.027206, 96.0], [167.035004, 940.0], [173.499603, 46.0], [177.055801, 165.0], [178.676605, 36.0], [180.043594, 40.0], [180.074707, 181.0], [193.050903, 90.0], [201.071594, 46.0], [202.078796, 999.0], [202.095901, 194.0], [202.100906, 125.0], [220.0215, 131.0], [245.000305, 45.0], [245.012604, 683.0], [257.013092, 54.0], [259.997192, 60.0], [260.030487, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 340.1881 Da; putative annotation: N/A; putative formula: C18H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B6:scan:961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334394", "EXTRACTSCAN": "12855", "SCANS": "12855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-8901000000-76d9f0ed1abb6562ad93"}, "peaks": [[50.445301, 123.0], [57.034, 176.0], [59.006599, 124.0], [59.013302, 507.0], [64.950104, 123.0], [71.013397, 611.0], [73.029297, 303.0], [77.759903, 158.0], [83.013802, 144.0], [85.029099, 264.0], [89.0243, 556.0], [91.568199, 130.0], [92.525398, 131.0], [99.009003, 196.0], [101.0243, 999.0], [111.135597, 139.0], [113.024803, 285.0], [114.654999, 138.0], [125.025299, 188.0], [125.097198, 280.0], [131.035706, 236.0], [144.404694, 160.0], [145.0513, 284.0], [149.045303, 166.0], [161.047104, 188.0], [171.1035, 252.0], [173.049698, 142.0], [187.098297, 323.0], [212.835403, 152.0], [329.639404, 164.0], [371.20929, 422.0], [503.251495, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP031511 Pseudouridine|5-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione (delta mass: 242.4377 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S075:scan:5230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334395", "EXTRACTSCAN": "12856", "SCANS": "12856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0690000000-04c485ba77eb63a0d055"}, "peaks": [[109.0438, 16.0], [110.026604, 88.0], [111.021004, 45.0], [113.024902, 19.0], [122.030403, 11.0], [140.037994, 86.0], [152.035202, 30.0], [152.553802, 11.0], [153.031998, 443.0], [154.034103, 81.0], [183.042999, 129.0], [184.049698, 17.0], [242.108795, 12.0], [242.311295, 17.0], [243.063202, 999.0], [244.066605, 235.0], [245.068207, 47.0], [479.087189, 13.0], [479.111908, 16.0], [482.146393, 33.0], [485.136688, 12.0], [485.601715, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 27.9935 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "95.023700", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7248:QC3-Top5_neg:scan:3340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334396", "EXTRACTSCAN": "12857", "SCANS": "12857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9000000000-c983acdeb89daef14ea6"}, "peaks": [[50.002102, 74.0], [65.013, 30.0], [65.997101, 26.0], [66.0084, 87.0], [66.0168, 15.0], [67.028702, 242.0], [68.012703, 293.0], [76.968498, 29.0], [77.5317, 15.0], [79.956001, 16.0], [94.003403, 29.0], [94.011398, 35.0], [94.028702, 35.0], [94.039597, 30.0], [94.9188, 31.0], [94.924896, 20.0], [94.9795, 114.0], [95.023697, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 304.7111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334397", "EXTRACTSCAN": "12858", "SCANS": "12858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1314009000-be896c952db8d7cf3e61"}, "peaks": [[59.012501, 55.0], [71.012497, 29.0], [78.917397, 20.0], [78.957901, 28.0], [89.023003, 89.0], [101.023102, 40.0], [113.022903, 33.0], [119.033699, 51.0], [143.034103, 26.0], [152.9944, 57.0], [161.044205, 33.0], [179.054794, 140.0], [181.086502, 15.0], [253.217407, 21.0], [255.232101, 23.0], [279.23291, 29.0], [281.247986, 36.0], [283.265411, 16.0], [303.232208, 37.0], [327.218292, 18.0], [341.108704, 413.0], [342.111603, 20.0], [503.055115, 16.0], [645.389221, 999.0], [645.500488, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 202.0508 Da; putative annotation: N/A; putative formula: C7H11N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334398", "EXTRACTSCAN": "12859", "SCANS": "12859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9730000000-865e0ed883e8a7db69b3"}, "peaks": [[44.997601, 56.0], [54.854099, 48.0], [55.017601, 48.0], [57.0331, 112.0], [59.012402, 804.0], [59.6619, 48.0], [59.982601, 48.0], [61.015499, 48.0], [67.018402, 48.0], [69.034103, 56.0], [71.013298, 223.0], [72.989197, 48.0], [75.001999, 56.0], [83.013, 56.0], [84.015999, 48.0], [84.779099, 48.0], [85.027702, 223.0], [86.375504, 48.0], [87.004898, 777.0], [88.098999, 48.0], [89.023499, 167.0], [89.326103, 48.0], [97.028503, 56.0], [99.009804, 112.0], [101.021004, 112.0], [102.545197, 48.0], [105.013298, 56.0], [111.005501, 167.0], [113.025398, 351.0], [114.303398, 48.0], [117.016403, 279.0], [119.036301, 279.0], [120.172096, 48.0], [129.019897, 112.0], [131.039093, 112.0], [141.016205, 223.0], [147.025208, 112.0], [149.048004, 56.0], [157.037903, 56.0], [159.030807, 112.0], [161.054001, 56.0], [169.015396, 56.0], [177.037796, 365.0], [193.031204, 112.0], [197.092194, 56.0], [201.022003, 999.0], [236.865295, 279.0], [281.966888, 48.0], [288.887909, 48.0], [293.174713, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 1.9167 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:blank_mid_191102102948:scan:1000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334399", "EXTRACTSCAN": "12860", "SCANS": "12860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-7900000000-432a4b1c88889e420b4d"}, "peaks": [[59.008701, 148.0], [66.993301, 23.0], [67.013397, 26.0], [68.989998, 590.0], [69.0289, 49.0], [70.989799, 26.0], [71.008499, 229.0], [73.024498, 70.0], [78.954903, 59.0], [83.010101, 24.0], [85.026398, 77.0], [86.983498, 109.0], [87.005997, 357.0], [89.021896, 48.0], [90.996002, 25.0], [92.918404, 329.0], [92.992203, 414.0], [93.032997, 26.0], [94.915497, 68.0], [94.992302, 84.0], [97.028603, 30.0], [99.008301, 96.0], [101.0233, 109.0], [104.994797, 31.0], [108.989601, 30.0], [112.984703, 999.0], [116.994904, 75.0], [117.015297, 60.0], [122.958199, 50.0], [125.023499, 51.0], [130.992493, 25.0], [132.990005, 77.0], [135.004196, 57.0], [135.044205, 71.0], [136.908997, 127.0], [136.982803, 534.0], [138.054901, 22.0], [138.906296, 24.0], [150.953201, 54.0], [160.985107, 59.0], [161.003098, 29.0], [161.044907, 198.0], [162.048492, 22.0], [178.993805, 56.0], [179.011093, 24.0], [179.055496, 301.0], [180.9729, 130.0], [180.989395, 222.0], [181.011398, 30.0], [181.071198, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 266.1514 Da; putative annotation: N/A; putative formula: C15H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334400", "EXTRACTSCAN": "12861", "SCANS": "12861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9j-8937500000-2853d62d88c0cabee02f"}, "peaks": [[59.013199, 627.0], [71.013397, 201.0], [73.0289, 57.0], [84.046402, 30.0], [85.028999, 41.0], [89.0243, 100.0], [89.268097, 35.0], [101.024399, 154.0], [113.0243, 102.0], [119.035103, 49.0], [129.608994, 36.0], [151.076294, 98.0], [152.084198, 128.0], [153.091995, 276.0], [159.030197, 36.0], [161.0457, 203.0], [174.631302, 30.0], [174.650406, 32.0], [181.002899, 37.0], [184.620193, 38.0], [202.871506, 31.0], [205.122894, 126.0], [223.134094, 203.0], [243.423401, 34.0], [272.416901, 47.0], [383.2948, 42.0], [385.186798, 999.0], [445.207886, 246.0], [445.302612, 460.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 129.9232 Da; putative annotation: N/A; putative formula: C2H-1N2O-1PS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.969000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-5-455-3-S_IR02_rerun_252:scan:2307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334401", "EXTRACTSCAN": "12862", "SCANS": "12862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2f-7940000000-479aa52a31dfeaf08300"}, "peaks": [[51.748798, 33.0], [59.012402, 119.0], [60.404499, 45.0], [65.378403, 42.0], [69.045601, 37.0], [70.730202, 39.0], [71.012398, 514.0], [73.028, 203.0], [75.9394, 39.0], [80.825897, 44.0], [82.678299, 43.0], [83.012497, 141.0], [85.028, 289.0], [99.007401, 149.0], [101.023003, 816.0], [102.574799, 43.0], [113.022903, 383.0], [143.033203, 49.0], [148.006195, 59.0], [159.029007, 83.0], [161.044403, 454.0], [164.618607, 50.0], [170.220001, 50.0], [291.180695, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VIII (delta mass: 27.9944 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C6:scan:1136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334402", "EXTRACTSCAN": "12863", "SCANS": "12863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7691440000-31be5b1642f4e2c5f857"}, "peaks": [[57.506001, 97.0], [59.013199, 173.0], [65.226097, 91.0], [67.118301, 89.0], [71.013199, 191.0], [73.028801, 116.0], [89.024399, 120.0], [101.023903, 182.0], [103.160301, 129.0], [104.868896, 111.0], [106.517601, 105.0], [117.121498, 98.0], [125.373001, 101.0], [299.164795, 999.0], [345.547089, 133.0], [442.999603, 137.0], [454.730011, 135.0], [461.219208, 184.0], [511.713013, 147.0], [593.255798, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 74.037 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334403", "EXTRACTSCAN": "12864", "SCANS": "12864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4950000000-39090691de269ffbfa66"}, "peaks": [[50.224499, 53.0], [53.8004, 46.0], [55.0186, 72.0], [57.439098, 54.0], [59.013599, 302.0], [59.9855, 51.0], [65.943298, 49.0], [69.347801, 51.0], [71.013901, 90.0], [71.415199, 49.0], [71.685097, 50.0], [72.510201, 45.0], [74.192802, 48.0], [80.400101, 47.0], [83.013901, 115.0], [83.962303, 65.0], [87.008698, 64.0], [89.0243, 93.0], [93.705597, 45.0], [99.009003, 51.0], [100.040497, 999.0], [101.024399, 266.0], [107.954597, 48.0], [112.040398, 481.0], [119.035004, 179.0], [124.0401, 83.0], [128.035507, 74.0], [142.050903, 124.0], [147.436096, 49.0], [153.2061, 52.0], [154.050903, 175.0], [167.675293, 51.0], [188.939499, 386.0], [194.043594, 68.0], [202.072296, 549.0], [206.950195, 146.0], [207.257202, 50.0], [209.612106, 241.0], [209.624695, 172.0], [221.154404, 142.0], [236.105499, 149.0], [240.511993, 49.0], [254.002396, 123.0], [294.120087, 334.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 388.1505 Da; putative annotation: N/A; putative formula: C18H24N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-05-ESIneg_01_30828:scan:2871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334404", "EXTRACTSCAN": "12865", "SCANS": "12865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0902020000-b722b6bd045383b5eaec"}, "peaks": [[87.045197, 106.0], [108.021599, 238.0], [109.025803, 99.0], [109.525497, 42.0], [112.987701, 77.0], [123.047401, 202.0], [140.734802, 70.0], [147.043701, 95.0], [151.042801, 106.0], [152.011795, 662.0], [166.029205, 202.0], [167.035599, 999.0], [167.520004, 44.0], [167.644608, 59.0], [167.853607, 101.0], [169.039307, 57.0], [181.049896, 323.0], [181.526398, 86.0], [181.772293, 90.0], [273.144409, 66.0], [296.972198, 53.0], [297.076508, 114.0], [301.103394, 121.0], [311.093292, 73.0], [311.979095, 48.0], [315.045013, 143.0], [318.950195, 86.0], [339.898407, 123.0], [347.450012, 57.0], [349.08551, 44.0], [368.969604, 53.0], [386.460693, 128.0], [387.144409, 136.0], [395.012085, 128.0], [406.897797, 51.0], [445.329895, 46.0], [460.861694, 108.0], [461.002594, 48.0], [463.958405, 139.0], [511.196014, 92.0], [533.294312, 73.0], [554.73053, 81.0], [555.190308, 577.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxysalicylic acid - 10eV (delta mass: 388.151 Da; putative annotation: N/A; putative formula: C25H26P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-15-ESIneg_01_30839:scan:2862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334405", "EXTRACTSCAN": "12866", "SCANS": "12866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0911010000-020119304b3308345662"}, "peaks": [[95.0289, 109.0], [108.021004, 732.0], [108.101601, 83.0], [123.048203, 209.0], [124.048203, 109.0], [147.264999, 63.0], [151.572998, 141.0], [152.0121, 513.0], [152.384995, 92.0], [152.451096, 126.0], [153.014603, 168.0], [166.028, 102.0], [167.035294, 987.0], [167.068893, 66.0], [167.151596, 75.0], [167.322098, 75.0], [167.633499, 158.0], [167.896896, 90.0], [168.039307, 260.0], [168.0755, 122.0], [168.376602, 107.0], [168.745697, 63.0], [174.031403, 122.0], [175.208603, 58.0], [181.049698, 540.0], [181.068802, 58.0], [181.313904, 173.0], [181.589798, 75.0], [182.673401, 112.0], [228.273102, 61.0], [228.432205, 68.0], [237.822098, 151.0], [267.064209, 175.0], [268.070496, 126.0], [282.765106, 83.0], [283.403015, 78.0], [284.098114, 126.0], [297.053497, 83.0], [313.001404, 100.0], [327.09549, 156.0], [334.85611, 158.0], [343.20459, 61.0], [373.120911, 158.0], [387.141602, 95.0], [387.180695, 66.0], [394.02121, 139.0], [444.074493, 92.0], [496.16391, 73.0], [496.59491, 88.0], [555.189087, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 202.0968 Da; putative annotation: N/A; putative formula: C9H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334406", "EXTRACTSCAN": "12867", "SCANS": "12867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-ebfeba957aa3ff3523bc"}, "peaks": [[58.0284, 25.0], [59.012402, 519.0], [71.012604, 60.0], [83.012703, 47.0], [87.007401, 83.0], [89.023102, 422.0], [92.659302, 12.0], [100.0392, 999.0], [100.046097, 12.0], [101.023201, 648.0], [111.055199, 115.0], [113.071098, 41.0], [119.033897, 584.0], [142.050095, 118.0], [157.061096, 399.0], [157.097, 47.0], [160.060593, 107.0], [201.087997, 218.0], [220.083801, 20.0], [378.153809, 45.0], [422.13031, 24.0], [422.180115, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 344.1097 Da; putative annotation: N/A; putative formula: C20H16N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:10922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334407", "EXTRACTSCAN": "12868", "SCANS": "12868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-4279000000-9259f4f5138212ffbcc9"}, "peaks": [[51.685699, 44.0], [57.033798, 78.0], [58.4478, 47.0], [60.267899, 43.0], [82.5867, 55.0], [83.050003, 327.0], [88.244698, 54.0], [91.913902, 96.0], [101.551697, 54.0], [109.029297, 53.0], [112.985802, 105.0], [121.029503, 157.0], [146.657593, 65.0], [205.087097, 429.0], [206.090393, 70.0], [227.068893, 698.0], [228.072403, 91.0], [267.508606, 60.0], [300.999512, 74.0], [327.123993, 243.0], [349.105804, 999.0], [350.108704, 254.0], [453.764587, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 274.1803 Da; putative annotation: N/A; putative formula: C13H27N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Process_Blank_2_NEG:scan:3886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334408", "EXTRACTSCAN": "12869", "SCANS": "12869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9400100000-d840210e1e34b471d15f"}, "peaks": [[57.688202, 84.0], [59.014099, 999.0], [66.364502, 84.0], [70.941803, 67.0], [71.013901, 452.0], [71.447502, 83.0], [73.029701, 133.0], [73.590897, 68.0], [83.014, 90.0], [85.030098, 215.0], [89.024696, 663.0], [99.660797, 114.0], [101.024902, 668.0], [109.740898, 83.0], [113.024902, 329.0], [118.859703, 76.0], [119.035599, 228.0], [124.828201, 88.0], [156.104401, 118.0], [169.753799, 90.0], [291.1828, 314.0], [329.558685, 81.0], [385.24231, 103.0], [453.237305, 485.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 73.9825 Da; putative annotation: N/A; putative formula: C2H2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334409", "EXTRACTSCAN": "12870", "SCANS": "12870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02fx-6900000000-e4271818a756f01de353"}, "peaks": [[66.034798, 419.0], [86.991402, 44.0], [94.029404, 999.0], [116.047699, 151.0], [123.0308, 779.0], [124.041, 156.0], [134.059097, 244.0], [164.0755, 540.0], [182.070694, 253.0], [256.060486, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 196.057 Da; putative annotation: N/A; putative formula: C10H14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_C1-C12_NEG:scan:386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334410", "EXTRACTSCAN": "12871", "SCANS": "12871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-2900000000-e551e085b486bcb7d849"}, "peaks": [[58.2355, 13.0], [59.174198, 10.0], [78.851799, 11.0], [85.029297, 21.0], [87.008202, 112.0], [87.930901, 11.0], [93.259499, 11.0], [99.008102, 285.0], [114.747101, 10.0], [120.830803, 12.0], [129.018494, 736.0], [130.022293, 14.0], [159.0298, 40.0], [173.520996, 147.0], [177.032806, 12.0], [177.040894, 60.0], [191.7789, 11.0], [195.035599, 16.0], [195.050095, 999.0], [196.054703, 67.0], [202.422302, 13.0], [202.887299, 11.0], [203.910706, 12.0], [272.535187, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 496.2516 Da; putative annotation: N/A; putative formula: C20H36N10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D5_503:scan:1461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334411", "EXTRACTSCAN": "12872", "SCANS": "12872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldr-9600203000-b3982c1f85fba169a483"}, "peaks": [[52.495098, 124.0], [59.013199, 999.0], [64.607803, 115.0], [71.013298, 467.0], [85.029198, 171.0], [89.0242, 563.0], [101.024399, 660.0], [113.024399, 298.0], [119.035103, 395.0], [162.731598, 138.0], [179.056305, 259.0], [375.087585, 164.0], [403.634399, 170.0], [413.331085, 168.0], [431.05661, 149.0], [453.234406, 290.0], [615.285828, 853.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1080.63 Da; putative annotation: N/A; putative formula: C64H84N6O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1259.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:5095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334412", "EXTRACTSCAN": "12873", "SCANS": "12873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wbi-6943000500-5884b82e5b4f5963b0f1"}, "peaks": [[50.1077, 167.0], [59.014198, 300.0], [66.538101, 157.0], [66.750504, 192.0], [71.014297, 560.0], [82.168404, 164.0], [87.0093, 333.0], [89.025002, 905.0], [101.025002, 866.0], [103.084801, 150.0], [113.025299, 621.0], [119.0364, 301.0], [125.025597, 531.0], [131.0354, 153.0], [143.035507, 205.0], [161.046204, 466.0], [179.057404, 291.0], [221.0672, 284.0], [242.345505, 164.0], [274.886414, 182.0], [277.217804, 999.0], [289.653992, 185.0], [365.114807, 215.0], [383.121002, 805.0], [397.138702, 213.0], [559.19043, 283.0], [703.229614, 812.0], [721.239319, 949.0], [739.257629, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 896.5909 Da; putative annotation: N/A; putative formula: C47H84N4O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1075.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:6209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334413", "EXTRACTSCAN": "12874", "SCANS": "12874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-7982060000-f1978c925d3a3baff7a0"}, "peaks": [[59.014099, 295.0], [62.132401, 51.0], [71.014198, 481.0], [72.9935, 43.0], [73.029701, 113.0], [73.090103, 26.0], [83.014099, 139.0], [85.0299, 82.0], [87.009102, 256.0], [89.024696, 527.0], [89.031097, 36.0], [95.014297, 52.0], [97.0299, 107.0], [99.009201, 28.0], [101.024803, 638.0], [101.032799, 35.0], [113.024902, 519.0], [119.0355, 193.0], [125.025101, 356.0], [131.035904, 89.0], [139.040604, 37.0], [143.035507, 215.0], [149.046402, 37.0], [161.046295, 282.0], [179.056595, 223.0], [181.051804, 49.0], [203.056396, 191.0], [221.067001, 186.0], [235.082993, 228.0], [245.067902, 49.0], [253.094696, 62.0], [255.233795, 777.0], [263.077698, 51.0], [277.218201, 827.0], [287.078491, 26.0], [305.088715, 38.0], [323.098206, 35.0], [365.108398, 35.0], [379.124695, 232.0], [383.119598, 107.0], [397.136688, 318.0], [407.119812, 27.0], [415.14801, 95.0], [439.145203, 42.0], [485.143799, 28.0], [541.180115, 528.0], [559.190002, 999.0], [559.301819, 36.0], [577.199707, 252.0], [815.437988, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 414.0979 Da; putative annotation: N/A; putative formula: C23H10N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:1357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334414", "EXTRACTSCAN": "12875", "SCANS": "12875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g3-9322210000-06454c7cbe74f57dc88e"}, "peaks": [[51.057999, 75.0], [55.606701, 86.0], [56.393398, 90.0], [59.014, 999.0], [68.996101, 248.0], [71.014198, 631.0], [73.029404, 89.0], [85.029999, 119.0], [87.391602, 103.0], [89.024696, 799.0], [101.024597, 210.0], [112.985802, 758.0], [113.025299, 210.0], [119.0355, 174.0], [157.405594, 85.0], [202.590607, 95.0], [269.046204, 134.0], [293.047485, 835.0], [307.060913, 237.0], [311.057709, 191.0], [337.076202, 124.0], [366.072693, 86.0], [367.082611, 109.0], [398.969696, 244.0], [413.087585, 514.0], [427.104187, 157.0], [457.115997, 136.0], [547.11438, 227.0], [577.152527, 229.0], [577.271729, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 236.0314 Da; putative annotation: N/A; putative formula: C5H9N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:8898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334415", "EXTRACTSCAN": "12876", "SCANS": "12876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0039110000-bfd9e67683ed3d93d8be"}, "peaks": [[108.022003, 10.0], [135.044693, 11.0], [163.041901, 24.0], [173.058105, 19.0], [203.038803, 15.0], [209.058395, 11.0], [217.050903, 34.0], [249.0578, 16.0], [266.056488, 14.0], [266.068695, 10.0], [267.067413, 186.0], [280.069702, 19.0], [281.084015, 23.0], [282.091187, 217.0], [295.099304, 19.0], [297.110596, 108.0], [311.05661, 41.0], [325.074585, 29.0], [326.079712, 405.0], [340.001801, 44.0], [340.026611, 10.0], [341.100891, 999.0], [415.113708, 21.0], [429.14209, 28.0], [430.137299, 20.0], [445.16861, 78.0], [446.130096, 25.0], [446.148499, 34.0], [461.191803, 13.0], [489.151703, 11.0], [489.16391, 16.0], [505.175507, 19.0], [531.266113, 17.0], [541.164795, 14.0], [541.26062, 26.0], [541.325684, 20.0], [559.2099, 12.0], [575.314514, 12.0], [577.212708, 22.0], [577.24939, 47.0], [577.292114, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 48.0376 Da; putative annotation: N/A; putative formula: C5H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A2_728:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334416", "EXTRACTSCAN": "12877", "SCANS": "12877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9430000000-5b64176302769d6c37f3"}, "peaks": [[58.494202, 69.0], [59.012901, 928.0], [60.986301, 99.0], [63.543201, 59.0], [70.556999, 64.0], [71.0131, 999.0], [89.023903, 944.0], [99.008698, 103.0], [100.967598, 141.0], [101.001999, 309.0], [101.024399, 209.0], [113.024498, 264.0], [119.5009, 73.0], [142.991394, 76.0], [143.034698, 171.0], [161.0457, 246.0], [174.159302, 82.0], [181.0728, 74.0], [205.085999, 83.0], [207.087296, 835.0], [227.202301, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 312.1946 Da; putative annotation: N/A; putative formula: C18H32S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4a-B-CC:scan:6192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334417", "EXTRACTSCAN": "12878", "SCANS": "12878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe1-9700000000-4a7d572b99706e006bf6"}, "peaks": [[57.682999, 131.0], [59.012199, 414.0], [71.012199, 617.0], [82.677101, 133.0], [89.023003, 999.0], [101.022697, 413.0], [113.023003, 283.0], [125.245796, 173.0], [131.0336, 317.0], [149.044403, 502.0], [154.494904, 178.0], [164.353699, 168.0], [207.016693, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 400.2471 Da; putative annotation: N/A; putative formula: C22H40O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-SA3-CC:scan:6476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334418", "EXTRACTSCAN": "12879", "SCANS": "12879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wti-9800100000-86cde17d71ed78ee1f15"}, "peaks": [[55.0173, 41.0], [56.578602, 24.0], [57.033001, 25.0], [59.012299, 389.0], [63.8974, 21.0], [70.408096, 23.0], [71.012299, 761.0], [72.991501, 56.0], [73.027901, 158.0], [73.696297, 21.0], [75.006897, 31.0], [83.012299, 109.0], [85.027901, 204.0], [87.007103, 88.0], [87.0438, 28.0], [89.022903, 663.0], [92.111801, 76.0], [95.012497, 71.0], [99.007301, 80.0], [101.022903, 999.0], [113.023003, 478.0], [119.033699, 315.0], [125.023399, 47.0], [131.034393, 33.0], [142.2733, 29.0], [143.033798, 108.0], [149.044998, 36.0], [159.028702, 76.0], [161.044495, 330.0], [175.038895, 53.0], [179.054901, 83.0], [181.0504, 43.0], [255.197098, 28.0], [273.782715, 29.0], [374.052307, 31.0], [387.695801, 28.0], [403.160614, 45.0], [417.157715, 49.0], [417.250488, 514.0], [544.095825, 29.0], [579.305908, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 113.9959 Da; putative annotation: N/A; putative formula: C5H6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095318:HC05_Arcopilus:scan:1001650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334419", "EXTRACTSCAN": "12880", "SCANS": "12880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05as-2940000000-5320337ee1e0076377bf"}, "peaks": [[55.018101, 225.0], [65.001297, 67.0], [69.000504, 65.0], [80.529099, 21.0], [89.039299, 444.0], [90.042, 252.0], [105.034302, 137.0], [116.874702, 101.0], [117.070801, 213.0], [121.027802, 334.0], [121.062202, 36.0], [128.061798, 77.0], [130.041901, 999.0], [137.632706, 37.0], [143.051697, 46.0], [149.059006, 30.0], [158.038406, 332.0], [158.274796, 40.0], [159.045105, 335.0], [161.060898, 223.0], [162.075607, 23.0], [171.043503, 228.0], [173.006302, 108.0], [173.062103, 384.0], [175.039398, 209.0], [175.071304, 12.0], [185.063599, 66.0], [186.0616, 57.0], [189.055496, 235.0], [190.061295, 61.0], [201.056198, 178.0], [201.255402, 47.0], [201.436798, 35.0], [203.058701, 71.0], [205.013306, 242.0], [217.030197, 56.0], [217.052399, 175.0], [229.054306, 56.0], [233.151993, 80.0], [245.046707, 528.0], [245.083694, 112.0], [246.047699, 157.0], [246.188599, 54.0], [273.045685, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 182.0951 Da; putative annotation: N/A; putative formula: C11H10N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334420", "EXTRACTSCAN": "12881", "SCANS": "12881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9302000000-10ac32fa575901b57e31"}, "peaks": [[55.017899, 122.0], [57.033798, 227.0], [59.0103, 18.0], [59.013, 377.0], [61.9874, 33.0], [67.017998, 30.0], [70.358498, 20.0], [71.013199, 942.0], [72.016403, 28.0], [72.992599, 206.0], [73.028702, 41.0], [74.0242, 20.0], [75.008102, 554.0], [78.958504, 24.0], [79.956802, 296.0], [80.964401, 20.0], [82.212601, 20.0], [83.013397, 72.0], [84.020897, 36.0], [85.0243, 30.0], [85.029099, 593.0], [87.008301, 285.0], [87.947403, 21.0], [89.023903, 29.0], [92.083, 43.0], [93.033997, 23.0], [95.013397, 33.0], [96.959702, 177.0], [96.9692, 20.0], [99.008301, 124.0], [107.049896, 122.0], [109.029404, 42.0], [109.065804, 267.0], [113.024399, 529.0], [114.028, 33.0], [117.018898, 38.0], [118.029602, 23.0], [131.036804, 78.0], [132.045395, 22.0], [159.032806, 201.0], [160.040894, 203.0], [175.024902, 42.0], [182.022293, 32.0], [183.102203, 102.0], [200.033096, 79.0], [220.483994, 20.0], [279.088409, 25.0], [305.579102, 19.0], [358.056488, 142.0], [359.134888, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 419.106 Da; putative annotation: N/A; putative formula: C29H13N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334421", "EXTRACTSCAN": "12882", "SCANS": "12882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9300000000-42df5238d0cd9266acf1"}, "peaks": [[50.564499, 174.0], [55.245399, 167.0], [59.013699, 869.0], [71.013802, 492.0], [72.993103, 999.0], [78.959099, 254.0], [85.030098, 230.0], [89.0252, 259.0], [91.995201, 317.0], [92.783798, 206.0], [99.165001, 211.0], [103.004402, 265.0], [113.025497, 259.0], [133.765106, 220.0], [149.862305, 225.0], [155.396103, 265.0], [193.034698, 247.0], [240.030396, 230.0], [396.115601, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Ser (delta mass: 173.963 Da; putative annotation: N/A; putative formula: C6H6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:2074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334422", "EXTRACTSCAN": "12883", "SCANS": "12883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0490000000-de3ba4e6f0c71eaee287"}, "peaks": [[87.055603, 30.0], [99.058098, 12.0], [104.0336, 17.0], [117.065804, 13.0], [131.045898, 231.0], [143.044403, 18.0], [145.061707, 26.0], [161.056793, 156.0], [175.071503, 75.0], [203.068497, 10.0], [205.082306, 999.0], [283.260803, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 102.0346 Da; putative annotation: N/A; putative formula: C3H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:4852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334423", "EXTRACTSCAN": "12884", "SCANS": "12884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5922000000-06a7d6d09d63ee97a141"}, "peaks": [[57.031601, 132.0], [59.013, 385.0], [60.016998, 108.0], [61.9883, 108.0], [71.012802, 506.0], [73.0224, 132.0], [74.027397, 108.0], [83.009903, 108.0], [85.024597, 253.0], [86.978203, 108.0], [89.0242, 385.0], [95.013199, 108.0], [97.026497, 132.0], [98.967201, 108.0], [101.018997, 506.0], [103.170303, 108.0], [113.021698, 999.0], [116.927498, 108.0], [117.310799, 108.0], [119.035599, 253.0], [120.0467, 108.0], [124.977501, 108.0], [131.028595, 253.0], [131.979507, 108.0], [139.028198, 108.0], [143.031906, 253.0], [149.050598, 132.0], [161.047699, 385.0], [179.054596, 506.0], [181.013794, 132.0], [204.374298, 108.0], [237.065201, 108.0], [246.889206, 108.0], [262.994293, 108.0], [268.990204, 132.0], [270.00531, 108.0], [270.996887, 108.0], [280.928009, 108.0], [297.144806, 108.0], [298.9888, 108.0], [336.981506, 108.0], [338.037506, 108.0], [340.144104, 108.0], [341.106415, 132.0], [356.982513, 108.0], [360.896393, 108.0], [365.019714, 108.0], [389.030304, 108.0], [398.893585, 108.0], [422.964111, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 133.074 Da; putative annotation: N/A; putative formula: C5H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:2-2:scan:2316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334424", "EXTRACTSCAN": "12885", "SCANS": "12885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-8920000000-41a83a4e1b8dad7a4906"}, "peaks": [[57.572899, 23.0], [58.029701, 145.0], [59.0107, 36.0], [59.013901, 999.0], [71.013901, 550.0], [72.045197, 24.0], [78.2453, 20.0], [84.045303, 28.0], [85.029198, 112.0], [89.024399, 112.0], [93.654602, 24.0], [96.045197, 52.0], [98.061096, 39.0], [100.040398, 295.0], [101.024101, 88.0], [102.056198, 79.0], [111.955902, 22.0], [112.040604, 37.0], [113.024399, 121.0], [114.056099, 567.0], [117.8256, 23.0], [123.9021, 49.0], [126.056, 308.0], [130.051102, 181.0], [130.342407, 21.0], [138.055893, 217.0], [156.066696, 194.0], [167.655197, 21.0], [172.061401, 38.0], [180.087708, 109.0], [202.707794, 25.0], [204.087601, 47.0], [210.136307, 33.0], [222.098297, 588.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 260.03 Da; putative annotation: N/A; putative formula: C6H13O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:3_test:scan:1186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334425", "EXTRACTSCAN": "12886", "SCANS": "12886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9020100000-ad29489f7345f01d30cf"}, "peaks": [[70.881302, 10.0], [78.959396, 468.0], [78.963898, 20.0], [80.029602, 10.0], [86.884804, 11.0], [96.970398, 999.0], [138.979996, 75.0], [168.989304, 23.0], [199.000793, 22.0], [241.013107, 49.0], [259.022614, 416.0], [264.089996, 12.0], [287.017792, 13.0], [294.772003, 11.0], [314.757202, 12.0], [315.223511, 12.0], [326.979614, 10.0], [328.701813, 10.0], [421.075714, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T2-3-E030_IR02_20:scan:5388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334426", "EXTRACTSCAN": "12887", "SCANS": "12887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-345c8e862446ed5b65fe"}, "peaks": [[72.0075, 26.0], [80.7528, 20.0], [109.027901, 31.0], [109.689201, 22.0], [112.055298, 21.0], [122.036003, 25.0], [123.044098, 28.0], [135.044006, 420.0], [148.541107, 25.0], [154.620407, 25.0], [179.034195, 248.0], [196.060699, 999.0], [197.281204, 27.0], [289.759613, 22.0], [358.114105, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (12Z,15Z)-9,10,11-Trihydroxyoctadeca-12,15-dienoic acid (delta mass: 35.9737 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:12553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334427", "EXTRACTSCAN": "12888", "SCANS": "12888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0539000000-43ca355ac07a7f2cefa3"}, "peaks": [[99.930099, 46.0], [119.092697, 25.0], [160.841797, 117.0], [162.832001, 265.0], [162.853195, 29.0], [171.103195, 498.0], [201.112198, 294.0], [290.995911, 118.0], [291.196991, 197.0], [309.199799, 182.0], [309.211792, 284.0], [327.196503, 125.0], [327.219299, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ofloxacin N-oxide (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_51NEG:scan:4344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334428", "EXTRACTSCAN": "12889", "SCANS": "12889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7l-0096000000-1630496783db6acbdcbb"}, "peaks": [[51.819199, 35.0], [53.3624, 42.0], [59.538601, 38.0], [67.069, 37.0], [74.579903, 35.0], [75.7687, 41.0], [124.317703, 47.0], [129.763702, 44.0], [152.533005, 37.0], [173.477203, 104.0], [204.047302, 84.0], [205.042801, 71.0], [210.828506, 51.0], [213.088303, 65.0], [232.066696, 86.0], [235.131104, 47.0], [244.079193, 86.0], [255.090607, 329.0], [256.094299, 791.0], [257.075592, 63.0], [258.069885, 135.0], [272.099396, 60.0], [276.080902, 218.0], [291.104614, 999.0], [314.1315, 51.0], [317.1203, 287.0], [332.144104, 785.0], [361.109894, 127.0], [376.134399, 852.0], [378.149506, 96.0], [385.485687, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 87.9787 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E33_NEG:scan:1403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334429", "EXTRACTSCAN": "12890", "SCANS": "12890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-2c2355216bb39a752458"}, "peaks": [[51.414001, 25.0], [52.1133, 26.0], [60.198601, 25.0], [62.703602, 27.0], [66.0336, 705.0], [69.033203, 40.0], [71.377701, 46.0], [72.044197, 36.0], [72.707901, 26.0], [73.460899, 24.0], [78.957901, 38.0], [79.9561, 31.0], [82.028099, 40.0], [83.012497, 27.0], [84.044098, 117.0], [87.883301, 25.0], [98.023499, 76.0], [110.0233, 713.0], [110.0597, 44.0], [111.018303, 32.0], [111.362503, 30.0], [112.022003, 55.0], [114.9496, 31.0], [126.054497, 36.0], [134.871307, 28.0], [154.013107, 200.0], [154.085495, 154.0], [160.840607, 281.0], [162.026093, 26.0], [162.837799, 999.0], [197.807205, 452.0], [198.003204, 66.0], [198.075699, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 72.0213 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SIR24b:scan:6432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334430", "EXTRACTSCAN": "12891", "SCANS": "12891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mp9-9700000000-45ab0ab86ddad9e59531"}, "peaks": [[58.004398, 61.0], [59.012199, 529.0], [62.367298, 10.0], [71.012199, 780.0], [72.991402, 103.0], [73.028, 23.0], [75.007401, 14.0], [83.011803, 25.0], [85.027802, 99.0], [87.007004, 82.0], [89.022797, 999.0], [92.189102, 24.0], [95.012199, 47.0], [96.958504, 32.0], [99.007301, 22.0], [101.015701, 13.0], [101.022797, 679.0], [101.029701, 19.0], [101.032799, 14.0], [113.022903, 401.0], [113.030998, 17.0], [119.033501, 555.0], [119.042198, 21.0], [125.022598, 14.0], [129.018295, 15.0], [131.033295, 53.0], [137.022995, 33.0], [143.033493, 93.0], [149.044205, 37.0], [157.023499, 12.0], [160.233505, 13.0], [161.044296, 81.0], [175.038696, 11.0], [179.054993, 114.0], [185.037003, 22.0], [190.145599, 10.0], [193.049698, 53.0], [199.876907, 11.0], [270.016907, 12.0], [299.018707, 16.0], [300.026886, 21.0], [301.03479, 22.0], [561.291626, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 404.2043 Da; putative annotation: Oct-1-en-3-yl 6-O-pentopyranosylhexopyranoside; putative formula: C19H32O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:10546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334431", "EXTRACTSCAN": "12892", "SCANS": "12892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ira-6902000000-f909aaf55702564d0cb9"}, "peaks": [[50.556301, 69.0], [51.816601, 73.0], [52.4743, 64.0], [54.234901, 66.0], [57.168201, 69.0], [59.0131, 276.0], [60.972599, 82.0], [64.483002, 70.0], [65.197701, 74.0], [71.011902, 69.0], [71.013298, 796.0], [72.565903, 82.0], [73.028999, 330.0], [85.029099, 382.0], [87.008301, 122.0], [89.024101, 289.0], [91.912697, 220.0], [96.725601, 94.0], [99.008698, 111.0], [101.0242, 999.0], [113.0243, 539.0], [114.807701, 92.0], [125.024498, 204.0], [128.758408, 84.0], [131.034897, 414.0], [143.035202, 200.0], [146.955704, 98.0], [147.119995, 81.0], [158.979095, 98.0], [161.045303, 782.0], [169.014206, 238.0], [180.042496, 199.0], [195.065903, 844.0], [225.076996, 425.0], [240.045502, 88.0], [324.100189, 233.0], [327.216888, 104.0], [334.011902, 100.0], [339.123901, 317.0], [387.202698, 451.0], [388.208313, 106.0], [395.0383, 96.0], [464.245605, 110.0], [497.225403, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 616.3988 Da; putative annotation: Massbank:PR305311 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334432", "EXTRACTSCAN": "12893", "SCANS": "12893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9530000000-02566961dc054d81ef53"}, "peaks": [[59.012901, 539.0], [71.012802, 425.0], [73.028297, 160.0], [73.462799, 155.0], [85.028297, 175.0], [88.7724, 141.0], [89.023598, 360.0], [93.400002, 156.0], [101.0233, 999.0], [113.023804, 169.0], [161.044907, 217.0], [225.133301, 267.0], [247.102203, 211.0], [260.3703, 153.0], [294.919098, 156.0], [332.149902, 183.0], [504.990204, 206.0], [749.450684, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 721.4363 Da; putative annotation: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-{5',7,9,13-tetramethyl-5-oxaspiro[pentacyclo[10.8.0.0,?.0?,?.0,?]icosane-6,2'-piperidine]-3-oloxy}oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol; putative formula: C39H63NO11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "882.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334433", "EXTRACTSCAN": "12894", "SCANS": "12894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-5900000380-8934d940736c4da59d61"}, "peaks": [[71.012604, 207.0], [72.991898, 18.0], [73.028297, 39.0], [83.012604, 35.0], [85.028297, 53.0], [87.007401, 19.0], [89.023201, 256.0], [95.012604, 18.0], [99.007698, 17.0], [101.0233, 275.0], [103.038902, 51.0], [113.0233, 165.0], [115.039001, 11.0], [119.033897, 123.0], [125.023598, 27.0], [131.033905, 32.0], [143.033997, 160.0], [145.049606, 13.0], [161.044693, 78.0], [163.060394, 60.0], [179.055405, 36.0], [205.071503, 69.0], [289.092987, 13.0], [574.374573, 50.0], [720.434326, 355.0], [736.429199, 11.0], [882.486877, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 226.0621 Da; putative annotation: Pseudouridine; putative formula: C9H10N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:2604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334434", "EXTRACTSCAN": "12895", "SCANS": "12895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-9812230000-c2817cfccfc767b8b204"}, "peaks": [[59.0131, 369.0], [59.547901, 104.0], [61.698502, 94.0], [61.987701, 136.0], [63.6521, 92.0], [71.013298, 408.0], [89.024002, 545.0], [113.023598, 143.0], [113.369003, 105.0], [119.034401, 173.0], [137.024307, 161.0], [153.019302, 999.0], [179.057205, 164.0], [205.087799, 146.0], [243.066101, 212.0], [323.096893, 309.0], [367.139801, 134.0], [459.11499, 529.0], [567.171021, 636.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306599 Aloe-emodin (delta mass: 270.0526 Da; putative annotation: Fustin; putative formula: C15H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_501:scan:6789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334435", "EXTRACTSCAN": "12896", "SCANS": "12896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1960000000-5d8afc4ff4f2dc67a563"}, "peaks": [[62.740101, 39.0], [75.982002, 40.0], [80.418999, 37.0], [81.383904, 38.0], [93.320198, 40.0], [100.555397, 41.0], [104.319099, 40.0], [107.014, 138.0], [107.135498, 37.0], [117.034599, 593.0], [121.873703, 40.0], [149.024597, 337.0], [151.003799, 333.0], [157.437103, 40.0], [159.044907, 80.0], [225.055695, 144.0], [227.034698, 59.0], [269.045593, 999.0], [271.655212, 40.0], [338.124908, 41.0], [368.098694, 36.0], [487.741211, 40.0], [518.814819, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 340.1005 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334436", "EXTRACTSCAN": "12897", "SCANS": "12897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6920000000-2d901682ff22a00061dc"}, "peaks": [[56.597, 65.0], [59.0126, 351.0], [61.787701, 54.0], [68.399597, 51.0], [68.686996, 44.0], [71.012604, 459.0], [73.028297, 97.0], [75.007698, 126.0], [78.291603, 50.0], [78.798203, 50.0], [78.966698, 54.0], [85.028397, 205.0], [87.0075, 77.0], [88.375, 49.0], [88.986801, 122.0], [89.023201, 830.0], [89.511497, 52.0], [97.028198, 63.0], [99.007599, 64.0], [100.324898, 58.0], [101.0233, 501.0], [104.807297, 52.0], [104.857399, 59.0], [108.205299, 48.0], [108.282501, 54.0], [113.0233, 999.0], [113.724899, 62.0], [119.033897, 169.0], [121.246597, 58.0], [125.023499, 85.0], [131.034103, 242.0], [143.034103, 119.0], [149.044495, 557.0], [161.044601, 501.0], [179.055496, 203.0], [191.055298, 74.0], [198.504593, 55.0], [199.913498, 65.0], [207.769302, 70.0], [217.657898, 649.0], [217.671204, 118.0], [219.302597, 61.0], [221.066696, 111.0], [233.066498, 111.0], [286.715302, 54.0], [334.462311, 58.0], [359.905792, 76.0], [371.740997, 59.0], [418.99881, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 181.8857 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2025_neg:scan:4882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334437", "EXTRACTSCAN": "12898", "SCANS": "12898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-7958000000-fac3858c3240762c4522"}, "peaks": [[59.013302, 365.0], [71.013603, 479.0], [71.049797, 106.0], [72.992897, 210.0], [73.029198, 243.0], [80.964996, 275.0], [83.013901, 92.0], [83.050102, 104.0], [85.029297, 290.0], [87.008598, 423.0], [87.044998, 159.0], [89.024399, 115.0], [97.029297, 104.0], [99.008797, 172.0], [99.045097, 120.0], [101.0243, 578.0], [113.0243, 453.0], [115.0401, 166.0], [116.907097, 132.0], [125.060799, 109.0], [127.040001, 98.0], [137.060593, 108.0], [141.055695, 149.0], [155.071304, 112.0], [159.0298, 163.0], [161.045395, 999.0], [163.076706, 114.0], [165.092102, 122.0], [167.108002, 143.0], [189.040405, 330.0], [213.092499, 97.0], [219.103195, 113.0], [255.101501, 170.0], [255.139099, 296.0], [275.09079, 113.0], [281.118286, 165.0], [281.138489, 125.0], [281.155396, 111.0], [290.549713, 106.0], [299.092896, 202.0], [299.128815, 591.0], [299.150085, 289.0], [299.166412, 111.0], [306.954498, 474.0], [325.127808, 125.0], [342.931488, 223.0], [343.083801, 789.0], [343.119385, 742.0], [343.139404, 762.0], [343.17569, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 218.0939 Da; putative annotation: N/A; putative formula: C13H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334438", "EXTRACTSCAN": "12899", "SCANS": "12899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-4931100000-e52d2e7032e93c4e02fc"}, "peaks": [[51.4538, 31.0], [57.034302, 41.0], [59.0135, 111.0], [59.127602, 34.0], [59.4701, 39.0], [71.013603, 159.0], [72.992897, 149.0], [73.029297, 235.0], [75.008499, 148.0], [85.029297, 318.0], [86.426498, 39.0], [89.0242, 58.0], [91.563004, 43.0], [95.013901, 70.0], [99.008598, 92.0], [101.0242, 103.0], [101.144096, 45.0], [103.003601, 58.0], [113.024399, 999.0], [113.031799, 81.0], [123.071198, 36.0], [126.178497, 50.0], [129.019302, 162.0], [131.034805, 308.0], [144.512405, 40.0], [157.014297, 145.0], [175.024796, 501.0], [191.107498, 417.0], [193.035706, 117.0], [205.123199, 213.0], [217.086807, 56.0], [235.060699, 79.0], [235.097702, 239.0], [249.1129, 723.0], [331.116791, 66.0], [343.139404, 254.0], [389.424896, 42.0], [411.074005, 64.0], [411.119598, 92.0], [411.167389, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 60.0779 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_88RM_GW-4579-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run838:scan:2450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334439", "EXTRACTSCAN": "12900", "SCANS": "12900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900500000-25b9ade7bf2e6a33423c"}, "peaks": [[59.0103, 14.0], [59.013199, 217.0], [71.013397, 160.0], [73.029099, 46.0], [81.034103, 21.0], [83.013496, 25.0], [83.049896, 289.0], [85.029198, 60.0], [89.024101, 23.0], [93.0345, 51.0], [95.013702, 13.0], [97.029503, 14.0], [99.008698, 28.0], [101.024399, 163.0], [103.040398, 14.0], [109.029503, 246.0], [111.045197, 374.0], [113.024399, 84.0], [121.029701, 68.0], [123.045197, 777.0], [125.024101, 13.0], [127.040001, 20.0], [137.024399, 261.0], [143.0354, 16.0], [145.0504, 11.0], [155.035004, 576.0], [159.030502, 16.0], [161.045593, 302.0], [163.061203, 29.0], [173.045502, 14.0], [273.098206, 40.0], [277.129089, 97.0], [285.097687, 89.0], [317.088898, 98.0], [423.129211, 999.0], [423.187012, 635.0], [447.131592, 16.0], [483.150085, 16.0], [483.208191, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 20.0066 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334440", "EXTRACTSCAN": "12901", "SCANS": "12901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-4910010000-667f2b0ae82a7c0a5bd3"}, "peaks": [[54.526501, 61.0], [59.013699, 271.0], [67.812897, 63.0], [71.013901, 177.0], [73.143402, 72.0], [78.482399, 61.0], [79.793297, 63.0], [89.024597, 515.0], [96.791397, 62.0], [99.396103, 74.0], [101.024498, 231.0], [109.121696, 68.0], [112.208504, 55.0], [112.985703, 999.0], [113.024498, 136.0], [117.1689, 62.0], [119.035202, 82.0], [121.680298, 64.0], [127.669296, 72.0], [131.720993, 64.0], [138.848495, 65.0], [145.514404, 72.0], [161.046005, 104.0], [174.9561, 153.0], [179.056595, 441.0], [199.477295, 76.0], [209.426895, 70.0], [214.026093, 73.0], [221.067001, 274.0], [221.465897, 101.0], [301.113098, 67.0], [318.930298, 117.0], [378.583588, 67.0], [423.998505, 88.0], [444.745209, 64.0], [463.08609, 71.0], [503.162506, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 442.2561 Da; putative annotation: N/A; putative formula: C28H34N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:11491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334441", "EXTRACTSCAN": "12902", "SCANS": "12902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-8900200000-65436b475ae9f5cef244"}, "peaks": [[50.951302, 29.0], [52.601501, 30.0], [54.653, 32.0], [55.018101, 37.0], [59.013199, 476.0], [63.504299, 34.0], [65.949203, 30.0], [70.929802, 35.0], [71.011597, 72.0], [71.013397, 972.0], [72.9925, 33.0], [73.029099, 233.0], [83.013496, 65.0], [85.029198, 302.0], [85.103401, 30.0], [86.032402, 47.0], [89.0242, 514.0], [91.9123, 34.0], [91.914703, 41.0], [94.654503, 38.0], [95.013702, 73.0], [99.008598, 183.0], [101.024399, 999.0], [102.027603, 69.0], [106.575401, 34.0], [113.024498, 527.0], [119.035004, 129.0], [125.024101, 47.0], [131.035004, 769.0], [143.035095, 103.0], [159.0298, 85.0], [161.045502, 546.0], [162.049301, 62.0], [169.014206, 61.0], [173.636002, 34.0], [174.955994, 69.0], [179.056, 68.0], [253.093201, 45.0], [279.321503, 35.0], [289.181885, 42.0], [300.998413, 45.0], [309.208008, 113.0], [329.939697, 38.0], [413.254395, 649.0], [414.232208, 42.0], [414.256989, 181.0], [545.297119, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-GALACTOSE 1-PHOSPHATE (delta mass: 93.9802 Da; putative annotation: N/A; putative formula: C3H-2N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:3823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334442", "EXTRACTSCAN": "12903", "SCANS": "12903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-4194000000-4de444bb6cf766a1f2d4"}, "peaks": [[78.957001, 472.0], [79.957703, 86.0], [96.967796, 426.0], [99.056602, 192.0], [110.985497, 204.0], [124.009003, 215.0], [190.9496, 67.0], [219.122299, 215.0], [221.056503, 216.0], [222.996994, 217.0], [241.006699, 372.0], [241.021606, 225.0], [255.018204, 456.0], [255.037399, 77.0], [259.016815, 817.0], [334.992188, 265.0], [353.006989, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-20:1_18:2) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icos-9-en-1-yl)oxy)propan-2-yl-octadeca-7.9-dienoate (delta mass: 82.0003 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "836.576000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_58.156:scan:2930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334443", "EXTRACTSCAN": "12904", "SCANS": "12904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0017100920-a6ab297f0247e05f225b"}, "peaks": [[253.2155, 18.0], [281.247894, 201.0], [305.247711, 28.0], [309.279205, 753.0], [329.245911, 14.0], [330.24881, 13.0], [335.294189, 84.0], [444.286407, 34.0], [462.297485, 88.0], [472.317993, 16.0], [490.32959, 21.0], [752.185425, 10.0], [754.569275, 999.0], [762.619202, 13.0], [768.572388, 16.0], [786.641418, 23.0], [836.57428, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 281.0898 Da; putative annotation: N/A; putative formula: C13H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_E6:scan:516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334444", "EXTRACTSCAN": "12905", "SCANS": "12905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9510000000-c6c78022310afdb5f70f"}, "peaks": [[52.593899, 162.0], [59.013199, 394.0], [70.593201, 159.0], [71.013199, 857.0], [73.522301, 149.0], [89.024101, 999.0], [95.145103, 182.0], [101.024696, 194.0], [104.642097, 142.0], [113.024399, 281.0], [125.024399, 537.0], [131.623993, 162.0], [149.046005, 278.0], [160.424698, 163.0], [293.088715, 446.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 207.9209 Da; putative annotation: N/A; putative formula: H2O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.977000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_17:scan:4492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334445", "EXTRACTSCAN": "12906", "SCANS": "12906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9800000000-f54508e165c30219bd8a"}, "peaks": [[59.012299, 564.0], [69.032997, 21.0], [71.007698, 11.0], [71.012299, 575.0], [71.0168, 14.0], [73.027901, 790.0], [81.032997, 63.0], [83.012299, 151.0], [85.027802, 37.0], [87.007202, 58.0], [89.022797, 520.0], [95.0121, 52.0], [97.027901, 521.0], [99.0438, 26.0], [101.016998, 15.0], [101.022797, 925.0], [113.022903, 274.0], [115.038399, 114.0], [119.033401, 88.0], [125.022697, 71.0], [131.033096, 55.0], [133.049301, 11.0], [143.033401, 241.0], [143.0457, 11.0], [149.044205, 29.0], [161.044006, 999.0], [179.054703, 481.0], [198.236206, 32.0], [221.065796, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 520.361 Da; putative annotation: N/A; putative formula: C27H52O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:12523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334446", "EXTRACTSCAN": "12907", "SCANS": "12907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdx-9621200000-7f6cf3a0a0f179427bab"}, "peaks": [[53.2411, 210.0], [58.023701, 218.0], [59.0131, 473.0], [62.026199, 279.0], [65.724503, 223.0], [71.013298, 840.0], [74.377899, 237.0], [85.029198, 464.0], [89.024101, 781.0], [91.912399, 345.0], [91.914902, 520.0], [93.412498, 250.0], [97.276001, 247.0], [97.693604, 281.0], [99.008301, 317.0], [101.0243, 999.0], [106.738403, 273.0], [107.824097, 255.0], [108.180702, 233.0], [111.266998, 245.0], [113.024399, 628.0], [115.039703, 256.0], [131.034897, 598.0], [141.895493, 268.0], [147.342606, 235.0], [178.212097, 334.0], [208.252594, 274.0], [222.613998, 259.0], [264.045593, 314.0], [267.747803, 282.0], [284.104401, 265.0], [317.506287, 290.0], [351.126709, 290.0], [380.019714, 272.0], [398.786407, 308.0], [443.339691, 294.0], [491.360107, 591.0], [491.855286, 274.0], [492.364105, 439.0], [599.05072, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 256.0945 Da; putative annotation: N/A; putative formula: C12H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:2199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334447", "EXTRACTSCAN": "12908", "SCANS": "12908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9705000000-65732d55883004b0ece0"}, "peaks": [[56.435299, 223.0], [59.012402, 795.0], [70.486, 376.0], [70.489403, 206.0], [71.012398, 843.0], [73.028, 215.0], [85.028099, 314.0], [89.023003, 227.0], [101.023003, 735.0], [109.0644, 201.0], [111.133102, 206.0], [112.565201, 188.0], [113.022598, 401.0], [119.033401, 223.0], [151.075394, 468.0], [161.0439, 245.0], [313.127411, 999.0], [357.118408, 311.0], [389.144897, 507.0], [435.149109, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl (2S,3R,4S)-4-[[(1R)-2-acetyl-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 633.2189 Da; putative annotation: N/A; putative formula: C32H38N5O3P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1197.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_RC2_01_8476:scan:297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334448", "EXTRACTSCAN": "12909", "SCANS": "12909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0536090000-6f7b2a31d0aeb2a18c7d"}, "peaks": [[95.054298, 72.0], [127.040298, 888.0], [128.042007, 40.0], [147.001007, 31.0], [150.0056, 32.0], [162.054901, 152.0], [163.966095, 35.0], [165.061798, 27.0], [181.048096, 24.0], [189.013199, 26.0], [219.061996, 145.0], [220.100006, 220.0], [228.064896, 41.0], [230.082703, 162.0], [243.065399, 25.0], [252.064102, 29.0], [253.002701, 25.0], [272.082001, 24.0], [300.083496, 60.0], [300.122009, 25.0], [309.0336, 27.0], [322.070587, 223.0], [322.274292, 29.0], [323.076599, 67.0], [332.123108, 60.0], [334.114899, 56.0], [338.190887, 26.0], [340.088287, 23.0], [340.116486, 24.0], [354.0961, 516.0], [354.173889, 27.0], [355.106903, 32.0], [357.929108, 32.0], [370.134705, 69.0], [384.137787, 23.0], [392.131409, 29.0], [397.945312, 35.0], [402.153015, 53.0], [418.100006, 30.0], [424.143097, 114.0], [532.164978, 57.0], [564.212708, 999.0], [565.205688, 234.0], [586.136292, 26.0], [586.18927, 525.0], [587.188477, 136.0], [594.007019, 25.0], [793.241577, 40.0], [1151.415161, 42.0], [1153.423218, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 768.2212 Da; putative annotation: N/A; putative formula: C48H37N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1271.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_GE2_01_8327:scan:506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334449", "EXTRACTSCAN": "12910", "SCANS": "12910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0901030000-9e319e34fc8331b2a360"}, "peaks": [[89.0242, 25.0], [93.033699, 28.0], [101.024399, 31.0], [103.056099, 17.0], [113.023598, 44.0], [119.034798, 54.0], [121.065598, 38.0], [127.039497, 23.0], [131.049301, 370.0], [132.052795, 15.0], [135.045303, 21.0], [147.044403, 999.0], [148.047104, 48.0], [149.060303, 576.0], [150.064194, 14.0], [151.039597, 21.0], [161.042999, 17.0], [163.041, 59.0], [169.052704, 16.0], [175.039505, 425.0], [176.045807, 20.0], [179.056503, 53.0], [181.050797, 19.0], [193.0513, 272.0], [194.0522, 18.0], [209.096603, 16.0], [235.113907, 36.0], [251.104797, 11.0], [253.085693, 51.0], [279.099915, 33.0], [297.115906, 89.0], [298.117493, 15.0], [323.088104, 17.0], [337.093414, 37.0], [341.10379, 215.0], [342.111115, 27.0], [355.103485, 249.0], [356.107086, 22.0], [361.117798, 17.0], [373.11441, 16.0], [379.122589, 13.0], [485.143799, 39.0], [503.156708, 888.0], [504.1586, 157.0], [505.155487, 18.0], [545.168091, 73.0], [546.169678, 18.0], [809.23938, 24.0], [915.281128, 17.0], [1063.340454, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-Octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (delta mass: 46.0219 Da; putative annotation: N/A; putative formula: C5H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-MS-2-Neg_01_5814:scan:3088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334450", "EXTRACTSCAN": "12911", "SCANS": "12911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0442900000-c275647742e230fbc429"}, "peaks": [[99.008003, 63.0], [101.0242, 78.0], [101.299797, 36.0], [113.019798, 90.0], [114.198502, 42.0], [114.407799, 50.0], [117.019302, 87.0], [122.022697, 39.0], [125.026001, 66.0], [127.114197, 61.0], [131.034607, 203.0], [144.485199, 32.0], [149.048096, 59.0], [190.789703, 32.0], [203.257996, 54.0], [211.262299, 32.0], [211.381104, 32.0], [228.145294, 32.0], [230.480698, 36.0], [252.394608, 34.0], [253.770004, 36.0], [269.044495, 108.0], [269.530701, 32.0], [277.091187, 32.0], [291.181, 261.0], [291.401093, 35.0], [298.834503, 36.0], [300.908203, 67.0], [300.990387, 32.0], [303.292786, 43.0], [311.845612, 71.0], [315.953613, 65.0], [318.876312, 38.0], [319.359314, 32.0], [320.489685, 32.0], [360.145294, 32.0], [405.213593, 65.0], [423.224609, 999.0], [423.530212, 31.0], [423.643005, 51.0], [423.935699, 36.0], [424.019806, 30.0], [424.079315, 38.0], [424.182892, 35.0], [424.225586, 180.0], [424.363098, 30.0], [425.232605, 51.0], [434.959686, 30.0], [435.810791, 32.0], [446.6828, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T2-2-E210_IR002_096:scan:5565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334451", "EXTRACTSCAN": "12912", "SCANS": "12912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0233-9840000000-3c4b1c77590da2950dbf"}, "peaks": [[59.0121, 676.0], [71.012199, 661.0], [72.991402, 999.0], [73.027901, 191.0], [76.562698, 78.0], [85.027901, 300.0], [89.022499, 115.0], [101.022903, 740.0], [113.023003, 335.0], [118.937202, 80.0], [121.237099, 83.0], [133.012802, 132.0], [136.363693, 77.0], [163.023407, 499.0], [192.404694, 97.0], [193.034393, 877.0], [215.197906, 86.0], [248.254303, 79.0], [262.797089, 82.0], [273.256989, 90.0], [283.066406, 416.0], [283.263397, 759.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 106.0055 Da; putative annotation: N/A; putative formula: C6H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run430:scan:1289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334452", "EXTRACTSCAN": "12913", "SCANS": "12913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2950000000-140c9e96dbbee2920352"}, "peaks": [[59.013699, 183.0], [71.013802, 106.0], [85.029404, 14.0], [89.024399, 276.0], [89.027702, 10.0], [101.024399, 84.0], [108.021698, 325.0], [109.029503, 67.0], [113.024498, 94.0], [119.035004, 118.0], [121.029503, 13.0], [123.045197, 56.0], [131.035004, 18.0], [143.035004, 43.0], [149.045593, 18.0], [151.039993, 10.0], [152.011505, 391.0], [153.019302, 209.0], [161.045593, 73.0], [179.056198, 314.0], [202.078796, 46.0], [285.061493, 999.0], [285.077606, 13.0], [285.098114, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 43.9758 Da; putative annotation: N/A; putative formula: CS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P2:scan:15761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334453", "EXTRACTSCAN": "12914", "SCANS": "12914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0391000000-4254b2adbf98dd2cb127"}, "peaks": [[116.059502, 77.0], [154.948395, 999.0], [229.039398, 930.0], [271.041412, 669.0], [271.054504, 207.0], [271.054504, 438.0], [271.054504, 669.0], [315.044006, 284.0], [315.044006, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 464.2606 Da; putative annotation: N/A; putative formula: C27H44S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_A8_172:scan:1726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334454", "EXTRACTSCAN": "12915", "SCANS": "12915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9500102000-c07409ec149c230ee7d7"}, "peaks": [[52.725201, 135.0], [59.0131, 859.0], [59.370701, 135.0], [62.279301, 130.0], [66.375504, 150.0], [71.0131, 488.0], [73.960197, 150.0], [85.029198, 285.0], [85.623497, 153.0], [86.2006, 132.0], [89.024002, 517.0], [101.0242, 467.0], [113.023903, 327.0], [119.034897, 169.0], [143.330093, 192.0], [179.056305, 349.0], [192.4935, 174.0], [197.843399, 148.0], [203.578094, 156.0], [249.621994, 161.0], [481.267609, 250.0], [486.588013, 186.0], [643.317627, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 429.3086 Da; putative annotation: N/A; putative formula: C23H43NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334455", "EXTRACTSCAN": "12916", "SCANS": "12916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n29-9622240000-3189ce5f5a653ba16017"}, "peaks": [[59.010201, 144.0], [59.012901, 603.0], [68.0942, 140.0], [71.013, 460.0], [77.468201, 137.0], [85.029099, 244.0], [89.024101, 175.0], [91.891998, 221.0], [101.0242, 530.0], [113.024498, 314.0], [114.197899, 188.0], [117.879997, 142.0], [161.045502, 461.0], [242.027802, 158.0], [244.710205, 161.0], [286.508301, 172.0], [301.350006, 152.0], [312.553101, 169.0], [346.778503, 162.0], [403.303314, 351.0], [428.0242, 182.0], [510.685699, 174.0], [565.362122, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 284.1629 Da; putative annotation: N/A; putative formula: C16H28S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G3:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334456", "EXTRACTSCAN": "12917", "SCANS": "12917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9400000000-c069ee682158e5afa0eb"}, "peaks": [[54.786201, 71.0], [57.033901, 548.0], [57.978802, 59.0], [59.013302, 806.0], [62.620098, 61.0], [70.033501, 75.0], [71.013298, 345.0], [73.0289, 75.0], [85.028999, 163.0], [89.024399, 382.0], [97.029099, 68.0], [99.044998, 999.0], [99.139397, 79.0], [100.7425, 75.0], [101.024498, 473.0], [113.024902, 245.0], [125.024399, 278.0], [131.034698, 91.0], [133.510895, 76.0], [139.958298, 80.0], [151.040894, 134.0], [157.123993, 82.0], [161.046204, 228.0], [182.041901, 80.0], [247.979401, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 56.0261 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_2:scan:301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334457", "EXTRACTSCAN": "12918", "SCANS": "12918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9320000000-3d935d18dcaaa3a6c881"}, "peaks": [[57.033401, 50.0], [59.012798, 550.0], [69.033302, 46.0], [71.012802, 191.0], [72.991898, 102.0], [73.028503, 230.0], [75.007698, 231.0], [80.963997, 89.0], [81.033501, 86.0], [83.012802, 289.0], [83.049103, 43.0], [85.028397, 466.0], [85.999496, 34.0], [87.001701, 52.0], [87.007698, 944.0], [87.0438, 50.0], [89.023399, 518.0], [95.049004, 57.0], [97.028297, 79.0], [99.007599, 72.0], [99.044098, 146.0], [101.023399, 266.0], [103.002602, 42.0], [111.0439, 66.0], [113.023102, 150.0], [113.059601, 38.0], [115.039001, 129.0], [117.017998, 92.0], [123.043999, 70.0], [125.023598, 69.0], [129.017899, 71.0], [131.034195, 69.0], [139.0392, 38.0], [143.034302, 174.0], [145.049805, 41.0], [147.044098, 77.0], [147.055801, 47.0], [147.092102, 75.0], [148.039307, 50.0], [155.033905, 39.0], [157.049393, 42.0], [177.039795, 42.0], [191.034393, 52.0], [191.083603, 36.0], [203.055801, 40.0], [217.035095, 38.0], [217.070694, 69.0], [225.621796, 40.0], [235.044098, 52.0], [235.081802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 263.0628 Da; putative annotation: N/A; putative formula: C6H5N11O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_3:scan:5196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334458", "EXTRACTSCAN": "12919", "SCANS": "12919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2920000000-cd4e48ef69f7b9bb92fe"}, "peaks": [[59.012699, 72.0], [68.994698, 68.0], [71.012802, 70.0], [72.991997, 141.0], [73.028503, 53.0], [73.039497, 16.0], [80.964104, 21.0], [82.029198, 15.0], [85.028503, 87.0], [87.007599, 17.0], [89.0233, 110.0], [96.008102, 33.0], [101.023201, 92.0], [103.002502, 127.0], [111.019302, 21.0], [112.984398, 327.0], [113.023499, 230.0], [113.034401, 77.0], [114.018799, 24.0], [114.055099, 84.0], [120.011902, 15.0], [128.034195, 67.0], [129.018204, 110.0], [131.034195, 119.0], [131.045395, 51.0], [138.055099, 17.0], [139.039093, 16.0], [142.013504, 235.0], [146.045105, 18.0], [149.044998, 21.0], [154.013596, 27.0], [157.013306, 31.0], [163.024094, 26.0], [166.0867, 114.0], [172.024002, 175.0], [175.024307, 42.0], [182.045898, 18.0], [193.0345, 999.0], [194.037003, 21.0], [210.077301, 38.0], [226.119003, 30.0], [227.139801, 40.0], [244.045502, 33.0], [262.056213, 593.0], [263.059692, 25.0], [324.118896, 20.0], [325.140106, 37.0], [438.202087, 18.0], [439.184906, 36.0], [456.213501, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 682.3785 Da; putative annotation: N/A; putative formula: C33H62O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:13281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334459", "EXTRACTSCAN": "12920", "SCANS": "12920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-8920010000-5f61abde3e00fd9546cd"}, "peaks": [[54.047001, 72.0], [59.013199, 620.0], [61.443199, 73.0], [65.161201, 65.0], [71.013199, 539.0], [73.9981, 90.0], [77.104599, 78.0], [87.008499, 244.0], [89.024101, 999.0], [91.308998, 72.0], [94.451897, 79.0], [101.0243, 604.0], [106.666496, 86.0], [112.985703, 408.0], [113.024399, 390.0], [119.035103, 228.0], [125.0243, 222.0], [127.831596, 102.0], [131.035004, 130.0], [143.034607, 106.0], [149.006897, 77.0], [157.0867, 156.0], [159.102997, 198.0], [161.0457, 251.0], [179.055893, 227.0], [221.066895, 92.0], [255.232697, 396.0], [256.235901, 95.0], [277.217194, 140.0], [359.243713, 104.0], [398.461304, 111.0], [491.521606, 97.0], [543.155823, 86.0], [559.18811, 247.0], [561.908875, 93.0], [653.672913, 99.0], [691.021118, 100.0], [707.741394, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:1019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334460", "EXTRACTSCAN": "12921", "SCANS": "12921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-5920000000-de4f74a14c9e224896d7"}, "peaks": [[53.518398, 46.0], [59.0131, 332.0], [65.8675, 50.0], [71.013199, 299.0], [78.206398, 56.0], [85.0289, 297.0], [87.008202, 259.0], [89.024002, 809.0], [92.625, 54.0], [93.542603, 52.0], [95.1064, 51.0], [96.959702, 182.0], [97.588799, 64.0], [101.024101, 316.0], [111.008598, 716.0], [113.024399, 228.0], [115.039803, 67.0], [119.034798, 197.0], [122.8787, 53.0], [124.380898, 65.0], [129.019394, 93.0], [131.034805, 64.0], [133.371994, 54.0], [135.066406, 101.0], [143.034698, 96.0], [161.045593, 270.0], [163.063995, 61.0], [165.055603, 112.0], [166.910095, 68.0], [169.143997, 59.0], [179.056198, 212.0], [180.066498, 348.0], [191.019608, 999.0], [191.034698, 61.0], [195.0121, 63.0], [200.420593, 68.0], [210.953796, 104.0], [235.024597, 114.0], [235.081406, 103.0], [264.191711, 61.0], [267.963287, 69.0], [279.014587, 67.0], [296.95459, 142.0], [297.119202, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385650-01![(2R,3R,4R,5R,6S)-5-hydroxy-3,4,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 152.013 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334461", "EXTRACTSCAN": "12922", "SCANS": "12922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0922302501-0daed4caee6740f81978"}, "peaks": [[113.033897, 26.0], [117.167397, 26.0], [118.222397, 27.0], [123.008202, 67.0], [124.015198, 47.0], [125.023499, 147.0], [148.747192, 145.0], [148.758102, 67.0], [151.002701, 39.0], [159.146194, 36.0], [161.023102, 45.0], [166.998398, 67.0], [168.005707, 55.0], [169.013199, 914.0], [173.532196, 90.0], [173.550903, 79.0], [211.023499, 57.0], [218.046204, 36.0], [224.218307, 45.0], [271.045105, 61.0], [271.457397, 43.0], [277.036499, 61.0], [295.044708, 129.0], [300.026489, 103.0], [300.998108, 244.0], [313.055908, 198.0], [357.475891, 44.0], [447.059387, 113.0], [451.37619, 43.0], [463.085693, 173.0], [465.066711, 368.0], [483.074585, 127.0], [617.076416, 287.0], [635.089111, 250.0], [661.377625, 44.0], [786.942993, 78.0], [787.0979, 999.0], [788.0979, 143.0], [939.112183, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 320.1296 Da; putative annotation: N/A; putative formula: C14H24O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334462", "EXTRACTSCAN": "12923", "SCANS": "12923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4940000000-5bfb4b2545a651d59d64"}, "peaks": [[55.017799, 40.0], [58.028702, 116.0], [59.012699, 440.0], [69.033501, 16.0], [71.012802, 92.0], [73.028198, 15.0], [82.028603, 26.0], [83.012703, 111.0], [86.023804, 31.0], [87.007698, 66.0], [89.0233, 295.0], [89.029602, 13.0], [94.028801, 21.0], [97.028503, 39.0], [98.023804, 25.0], [99.007698, 56.0], [100.039299, 999.0], [101.0233, 342.0], [111.007599, 18.0], [112.0392, 146.0], [113.0233, 13.0], [119.033798, 327.0], [124.039299, 73.0], [125.023201, 97.0], [126.055099, 14.0], [128.034195, 37.0], [136.039093, 35.0], [138.054703, 31.0], [140.034195, 80.0], [142.049896, 181.0], [152.034607, 21.0], [154.050095, 96.0], [160.060806, 22.0], [166.050003, 278.0], [167.034195, 13.0], [168.0298, 16.0], [170.045197, 21.0], [178.050201, 17.0], [182.045593, 15.0], [184.060699, 143.0], [196.060593, 41.0], [200.055603, 32.0], [202.071396, 665.0], [214.071701, 13.0], [217.645493, 39.0], [220.082504, 14.0], [256.082397, 671.0], [291.127899, 147.0], [459.15921, 56.0], [494.206604, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 401.1093 Da; putative annotation: N/A; putative formula: C17H19N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_BreastMilk:scan:851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334463", "EXTRACTSCAN": "12924", "SCANS": "12924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-2905050000-61f8fce9417c24334965"}, "peaks": [[55.523899, 14.0], [57.711498, 15.0], [59.0135, 64.0], [60.577301, 40.0], [71.013702, 61.0], [89.0243, 221.0], [101.024399, 86.0], [104.412697, 15.0], [111.375603, 16.0], [113.024399, 52.0], [118.720901, 16.0], [119.034897, 318.0], [125.024399, 145.0], [131.035904, 16.0], [139.145401, 16.0], [143.034897, 56.0], [161.0457, 73.0], [179.056, 999.0], [221.066895, 74.0], [305.087708, 210.0], [323.098389, 603.0], [383.11911, 225.0], [503.16391, 81.0], [517.863892, 18.0], [545.172913, 866.0], [587.184021, 147.0], [605.192688, 40.0], [742.217896, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 371.1792 Da; putative annotation: N/A; putative formula: C14H29NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334464", "EXTRACTSCAN": "12925", "SCANS": "12925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-a299a6781c9ae93f9aea"}, "peaks": [[59.013599, 38.0], [71.013802, 54.0], [73.029297, 64.0], [83.013603, 30.0], [87.008598, 11.0], [89.024399, 107.0], [92.064903, 10.0], [97.029503, 96.0], [101.0243, 289.0], [113.0242, 38.0], [115.039902, 40.0], [119.034798, 58.0], [125.0243, 16.0], [143.035095, 154.0], [149.044998, 19.0], [161.045502, 999.0], [179.056, 339.0], [190.1091, 18.0], [221.065796, 38.0], [263.076996, 113.0], [341.108612, 137.0], [387.113403, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 64.0458 Da; putative annotation: N/A; putative formula: C4H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C1:scan:757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334465", "EXTRACTSCAN": "12926", "SCANS": "12926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9310000000-d1c34f5555a3c7b790d5"}, "peaks": [[59.013199, 823.0], [59.6091, 304.0], [63.0443, 251.0], [64.802902, 233.0], [64.806297, 236.0], [66.0112, 260.0], [69.308296, 268.0], [71.013298, 472.0], [89.024101, 999.0], [101.024597, 604.0], [113.0242, 274.0], [119.035103, 441.0], [200.325897, 327.0], [278.88089, 285.0], [408.805206, 275.0], [561.823792, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 394.2361 Da; putative annotation: N/A; putative formula: C23H38OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:7995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334466", "EXTRACTSCAN": "12927", "SCANS": "12927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbj-9820010000-62a4882db9a9151a101f"}, "peaks": [[57.0611, 335.0], [58.719799, 315.0], [59.012798, 369.0], [60.866001, 363.0], [66.824501, 301.0], [67.133003, 310.0], [71.012802, 921.0], [83.804199, 315.0], [85.776199, 297.0], [87.272499, 313.0], [89.023399, 805.0], [101.023399, 999.0], [101.352402, 300.0], [113.0233, 446.0], [119.034599, 335.0], [121.778801, 302.0], [149.044403, 841.0], [155.920197, 346.0], [160.780502, 346.0], [161.044601, 333.0], [220.926498, 357.0], [242.751801, 354.0], [245.039001, 332.0], [349.428009, 329.0], [411.031006, 397.0], [527.285828, 935.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 397.2102 Da; putative annotation: N/A; putative formula: C20H31NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F12:scan:945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334467", "EXTRACTSCAN": "12928", "SCANS": "12928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-5902000000-176eb1fe08078e45f2da"}, "peaks": [[55.419899, 230.0], [59.013302, 386.0], [71.013397, 701.0], [76.940498, 226.0], [89.0242, 725.0], [90.755302, 282.0], [94.431297, 215.0], [101.024399, 654.0], [113.0243, 365.0], [121.798302, 267.0], [122.271301, 256.0], [124.442703, 261.0], [124.832603, 279.0], [131.034607, 382.0], [143.248901, 213.0], [149.045395, 774.0], [155.812607, 281.0], [170.235397, 274.0], [197.072601, 286.0], [258.164703, 290.0], [371.207794, 999.0], [398.614807, 268.0], [462.361908, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Nitroethyl)phenyl 6-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_F11:scan:94", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334468", "EXTRACTSCAN": "12929", "SCANS": "12929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009l-9630000000-d56d67d6ee30e3b1e73a"}, "peaks": [[53.4142, 24.0], [53.865799, 25.0], [55.608299, 28.0], [59.013302, 405.0], [59.715698, 26.0], [65.313499, 28.0], [66.676498, 37.0], [67.609901, 29.0], [68.259804, 29.0], [69.0336, 33.0], [71.013397, 555.0], [72.583603, 29.0], [73.029099, 77.0], [83.621498, 31.0], [84.848297, 33.0], [85.029198, 45.0], [89.0242, 999.0], [97.029404, 88.0], [99.008598, 179.0], [101.024498, 155.0], [104.491798, 34.0], [113.024399, 124.0], [115.039803, 49.0], [119.034698, 62.0], [125.024498, 599.0], [125.033302, 38.0], [131.035294, 139.0], [143.035995, 64.0], [149.046097, 164.0], [153.019196, 37.0], [168.042892, 148.0], [178.186996, 41.0], [183.065796, 51.0], [191.056107, 105.0], [194.295197, 32.0], [225.406097, 32.0], [233.066406, 389.0], [234.975098, 40.0], [246.034897, 32.0], [291.417694, 33.0], [293.087799, 545.0], [344.047211, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 120.0583 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S57_neg_2:scan:1054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334469", "EXTRACTSCAN": "12930", "SCANS": "12930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9620100000-869393739b15c58d5bfe"}, "peaks": [[57.0336, 210.0], [59.013, 631.0], [61.982201, 165.0], [71.012802, 952.0], [73.028603, 325.0], [79.956497, 382.0], [80.9646, 652.0], [83.013, 217.0], [85.028702, 507.0], [86.402397, 167.0], [87.007797, 306.0], [89.023499, 269.0], [95.049698, 191.0], [96.959297, 667.0], [97.028801, 239.0], [99.044296, 309.0], [101.023399, 840.0], [103.117401, 189.0], [112.984398, 166.0], [113.023499, 201.0], [123.044701, 277.0], [125.024002, 264.0], [126.904602, 518.0], [127.038902, 201.0], [137.060196, 212.0], [138.614807, 194.0], [149.349594, 172.0], [161.045593, 498.0], [167.070404, 166.0], [177.055603, 216.0], [184.690201, 170.0], [219.1931, 737.0], [244.6604, 179.0], [269.102295, 999.0], [303.159393, 230.0], [332.150208, 167.0], [415.15979, 236.0], [461.095215, 177.0], [461.15329, 650.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "128.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS9914:Pool_pos_Met_3:scan:289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334470", "EXTRACTSCAN": "12931", "SCANS": "12931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-9300000000-573ffff7ea4eb8666c97"}, "peaks": [[52.018799, 157.0], [52.019001, 189.0], [52.019199, 161.0], [52.095402, 113.0], [52.0956, 116.0], [54.0341, 159.0], [54.034302, 294.0], [54.0345, 437.0], [54.034698, 453.0], [54.034901, 293.0], [54.035099, 131.0], [66.033798, 232.0], [66.033997, 521.0], [66.034302, 846.0], [66.034599, 999.0], [66.034897, 713.0], [66.035202, 382.0], [71.013603, 112.0], [72.991997, 225.0], [72.992302, 399.0], [72.992699, 553.0], [72.992996, 489.0], [72.993301, 293.0], [82.0289, 147.0], [82.029297, 236.0], [82.029701, 264.0], [82.030098, 220.0], [82.030502, 116.0], [84.044701, 195.0], [84.045097, 256.0], [84.045502, 246.0], [84.045898, 172.0], [87.0075, 220.0], [87.007896, 369.0], [87.0084, 475.0], [87.008797, 375.0], [87.009201, 212.0], [110.022499, 123.0], [110.023102, 335.0], [110.023697, 571.0], [110.024399, 717.0], [110.025002, 535.0], [110.025597, 298.0], [118.941498, 134.0], [118.9422, 133.0], [128.033096, 190.0], [128.033905, 337.0], [128.034698, 457.0], [128.0354, 370.0], [128.036194, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 220.131 Da; putative annotation: N/A; putative formula: C10H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:9_1_clavu_M_SAMPLE_OE_5-Media_7_A9_Neg:scan:2125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334471", "EXTRACTSCAN": "12932", "SCANS": "12932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-3940000000-39a8cbb596dc00761c9e"}, "peaks": [[71.012299, 27.0], [72.9916, 19.0], [73.028, 22.0], [73.720596, 10.0], [80.049103, 12.0], [81.032898, 30.0], [82.028297, 251.0], [82.952599, 86.0], [83.012299, 158.0], [84.044098, 23.0], [84.9496, 37.0], [85.028099, 33.0], [92.049103, 42.0], [94.028397, 67.0], [95.012199, 13.0], [98.023499, 35.0], [98.0597, 12.0], [99.007401, 18.0], [99.080101, 28.0], [101.022903, 323.0], [107.035896, 24.0], [108.043999, 581.0], [110.023399, 28.0], [110.060204, 20.0], [111.007301, 18.0], [112.038902, 149.0], [113.095703, 14.0], [114.054703, 33.0], [124.039101, 58.0], [126.054703, 43.0], [129.0905, 28.0], [130.085098, 16.0], [134.023102, 14.0], [136.039093, 601.0], [142.050003, 56.0], [157.122192, 15.0], [165.091095, 25.0], [183.101501, 18.0], [198.039505, 113.0], [201.112701, 18.0], [219.123093, 999.0], [224.067307, 12.0], [235.130798, 11.0], [303.135406, 16.0], [377.847412, 11.0], [418.19989, 13.0], [418.282288, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 334.2144 Da; putative annotation: N/A; putative formula: C20H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334472", "EXTRACTSCAN": "12933", "SCANS": "12933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-4309000000-673517426f986e7ef50a"}, "peaks": [[57.033298, 22.0], [59.012501, 121.0], [60.991699, 12.0], [71.012398, 91.0], [72.9916, 56.0], [73.027901, 16.0], [75.007301, 54.0], [85.022797, 10.0], [85.028, 239.0], [87.0075, 21.0], [89.023003, 37.0], [95.012398, 67.0], [99.007004, 67.0], [101.022903, 19.0], [103.002197, 50.0], [113.014999, 18.0], [113.022903, 319.0], [115.002502, 26.0], [117.017899, 36.0], [129.018402, 24.0], [131.034393, 10.0], [175.024002, 84.0], [175.075394, 14.0], [193.034302, 61.0], [287.201508, 16.0], [289.217896, 27.0], [321.206512, 999.0], [351.217102, 671.0], [527.24939, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 342.0483 Da; putative annotation: N/A; putative formula: C18H15O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334473", "EXTRACTSCAN": "12934", "SCANS": "12934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-1933000000-ed145c293cb6d632411e"}, "peaks": [[57.033298, 19.0], [57.974201, 15.0], [61.987, 23.0], [81.033203, 51.0], [83.012299, 81.0], [92.1772, 53.0], [95.049103, 11.0], [95.7313, 10.0], [96.867599, 11.0], [107.469597, 11.0], [109.028099, 43.0], [123.0439, 313.0], [125.023102, 306.0], [126.026398, 25.0], [129.976303, 12.0], [135.044006, 34.0], [146.9599, 79.0], [149.023407, 29.0], [151.002396, 22.0], [160.976303, 21.0], [163.038406, 13.0], [167.033997, 999.0], [168.037704, 76.0], [174.9552, 156.0], [179.034195, 27.0], [179.297806, 12.0], [188.7341, 13.0], [189.017395, 25.0], [191.035706, 22.0], [203.070007, 12.0], [227.031693, 21.0], [235.972198, 12.0], [245.082596, 25.0], [267.063293, 63.0], [271.062012, 33.0], [289.072113, 547.0], [290.075897, 74.0], [304.91391, 114.0], [311.053986, 587.0], [312.056702, 78.0], [318.486511, 13.0], [347.030914, 66.0], [410.2099, 12.0], [443.898193, 12.0], [451.125305, 12.0], [473.105194, 77.0], [474.106812, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 206.0793 Da; putative annotation: N/A; putative formula: C8H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334474", "EXTRACTSCAN": "12935", "SCANS": "12935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-7933000000-6bd241bb1bf3c3e77b2e"}, "peaks": [[55.017399, 43.0], [57.033199, 56.0], [59.009701, 30.0], [59.012402, 422.0], [61.9869, 174.0], [71.012398, 430.0], [72.991699, 64.0], [73.028, 148.0], [83.012497, 49.0], [85.028, 209.0], [87.007202, 97.0], [89.023102, 367.0], [95.012604, 46.0], [95.048798, 117.0], [99.0075, 56.0], [101.023003, 430.0], [102.026497, 33.0], [111.007401, 784.0], [112.010803, 72.0], [112.984398, 37.0], [113.023102, 196.0], [118.964996, 35.0], [119.033699, 45.0], [131.033798, 35.0], [144.980499, 35.0], [146.959106, 36.0], [149.043793, 36.0], [150.981903, 33.0], [161.044495, 127.0], [170.960098, 173.0], [173.008301, 90.0], [175.060394, 66.0], [179.055206, 32.0], [190.986206, 50.0], [196.976196, 179.0], [198.955505, 136.0], [198.992203, 31.0], [215.7612, 30.0], [218.9823, 97.0], [219.049896, 49.0], [223.081894, 343.0], [224.085495, 33.0], [240.966003, 39.0], [250.922501, 95.0], [286.972107, 372.0], [287.422394, 32.0], [287.974609, 32.0], [355.088898, 41.0], [355.124786, 999.0], [355.169189, 49.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 134.0587 Da; putative annotation: N/A; putative formula: C5H10O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A45M_Neg_MS2_rep3:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334475", "EXTRACTSCAN": "12936", "SCANS": "12936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7930000000-a8dfc3ed5a86d3274a9e"}, "peaks": [[55.0186, 108.0], [58.890598, 47.0], [59.011101, 51.0], [59.013802, 445.0], [65.1698, 56.0], [69.034599, 132.0], [71.014, 758.0], [73.029602, 139.0], [80.965302, 191.0], [81.034599, 133.0], [83.014099, 390.0], [85.029701, 336.0], [87.009201, 226.0], [89.024803, 308.0], [95.014, 132.0], [96.960098, 142.0], [97.029503, 121.0], [99.008904, 94.0], [99.044998, 66.0], [101.024498, 736.0], [109.0298, 246.0], [111.008797, 999.0], [111.044998, 112.0], [113.024498, 470.0], [123.008904, 69.0], [123.044998, 75.0], [125.0243, 158.0], [129.019196, 208.0], [131.0354, 61.0], [136.040604, 54.0], [137.024796, 60.0], [139.040298, 53.0], [141.019394, 95.0], [143.035095, 395.0], [149.0457, 51.0], [151.039902, 59.0], [153.019196, 216.0], [155.0354, 94.0], [163.061203, 192.0], [169.048294, 46.0], [179.107101, 52.0], [190.087296, 65.0], [207.113693, 97.0], [231.051193, 145.0], [251.023895, 51.0], [251.103806, 261.0], [263.077698, 396.0], [295.016388, 60.0], [295.048187, 210.0], [295.097992, 663.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380464-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (delta mass: 113.9945 Da; putative annotation: N/A; putative formula: C4H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_GA7_01_8455:scan:271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334476", "EXTRACTSCAN": "12937", "SCANS": "12937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0064302900-f6e8ce625a370c023fff"}, "peaks": [[71.5037, 28.0], [96.991501, 14.0], [99.987099, 10.0], [107.011002, 21.0], [150.809402, 15.0], [151.000198, 35.0], [186.131393, 22.0], [211.040497, 19.0], [242.820602, 15.0], [243.037704, 19.0], [271.026886, 40.0], [283.023407, 18.0], [284.215698, 22.0], [297.377808, 16.0], [299.020599, 781.0], [299.503693, 18.0], [300.028809, 241.0], [301.035706, 240.0], [303.881897, 40.0], [313.032196, 13.0], [323.011688, 13.0], [326.363586, 16.0], [343.050598, 35.0], [350.956909, 14.0], [462.079498, 344.0], [463.084015, 114.0], [464.107086, 16.0], [609.146729, 216.0], [610.149597, 16.0], [628.171387, 17.0], [631.133728, 13.0], [633.143372, 38.0], [770.517029, 23.0], [771.19928, 999.0], [772.197327, 160.0], [773.168518, 14.0], [793.162415, 24.0], [794.223022, 11.0], [805.997498, 24.0], [806.993225, 18.0], [857.207581, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 348.1779 Da; putative annotation: N/A; putative formula: C16H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334477", "EXTRACTSCAN": "12938", "SCANS": "12938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c03-9401000000-bcf965dafeba4540053b"}, "peaks": [[55.7519, 93.0], [59.013901, 999.0], [64.469498, 116.0], [65.056702, 93.0], [68.995697, 301.0], [71.013802, 690.0], [73.029297, 196.0], [78.398697, 121.0], [78.959297, 189.0], [89.024498, 432.0], [90.799797, 103.0], [91.457001, 235.0], [91.463203, 534.0], [101.024399, 269.0], [112.985802, 270.0], [113.024498, 164.0], [119.034897, 178.0], [143.035599, 168.0], [149.046707, 135.0], [158.279297, 131.0], [161.046204, 265.0], [161.381393, 119.0], [191.056198, 275.0], [212.819794, 126.0], [243.258194, 134.0], [313.618896, 146.0], [316.391907, 143.0], [349.187408, 463.0], [440.789795, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 116.047 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-SIR12e:scan:3554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334478", "EXTRACTSCAN": "12939", "SCANS": "12939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-7930000000-6555313f02fb369e941a"}, "peaks": [[54.344898, 70.0], [59.012299, 259.0], [61.620998, 69.0], [67.777901, 74.0], [69.847397, 83.0], [71.0121, 420.0], [73.705803, 68.0], [75.994499, 79.0], [77.949203, 73.0], [80.817001, 80.0], [84.611801, 89.0], [85.027702, 111.0], [89.022797, 340.0], [92.188103, 127.0], [92.193298, 96.0], [93.9338, 104.0], [101.022598, 258.0], [111.007004, 603.0], [113.022797, 128.0], [115.001801, 117.0], [115.038696, 178.0], [119.033997, 135.0], [122.728699, 94.0], [133.049393, 394.0], [138.322205, 87.0], [154.997101, 136.0], [157.138794, 79.0], [175.023605, 237.0], [177.356705, 83.0], [295.103302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 476.2265 Da; putative annotation: N/A; putative formula: C23H40O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C5:scan:820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334479", "EXTRACTSCAN": "12940", "SCANS": "12940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9765010000-5ed3caeda4c9ba62d64f"}, "peaks": [[59.010601, 81.0], [59.013302, 999.0], [60.284801, 52.0], [63.698399, 55.0], [64.8162, 55.0], [69.775703, 60.0], [71.013298, 81.0], [73.0289, 130.0], [78.201897, 60.0], [80.058998, 63.0], [89.0243, 101.0], [101.024498, 360.0], [103.040199, 198.0], [119.035301, 85.0], [122.291199, 66.0], [122.6707, 69.0], [143.034897, 97.0], [149.263596, 66.0], [156.669006, 70.0], [163.0616, 230.0], [182.376205, 76.0], [189.128998, 103.0], [205.071793, 130.0], [207.138901, 755.0], [251.129303, 204.0], [270.470001, 67.0], [280.4422, 69.0], [313.16571, 984.0], [313.196503, 97.0], [438.153687, 69.0], [514.240906, 73.0], [542.669983, 81.0], [581.250916, 85.0], [626.259216, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 75.0517 Da; putative annotation: N/A; putative formula: H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:1154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334480", "EXTRACTSCAN": "12941", "SCANS": "12941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-1970000000-05241609716a1d35df5c"}, "peaks": [[65.003799, 44.0], [87.0233, 52.0], [93.035202, 129.0], [95.642403, 52.0], [105.035797, 67.0], [107.050003, 40.0], [119.035004, 86.0], [119.180801, 65.0], [121.029503, 58.0], [121.568298, 22.0], [122.035301, 77.0], [123.043404, 52.0], [132.0215, 153.0], [132.503204, 40.0], [132.987305, 24.0], [133.000504, 31.0], [133.030106, 273.0], [134.033493, 72.0], [136.155106, 32.0], [148.463501, 37.0], [149.023102, 75.0], [161.024796, 773.0], [161.184204, 25.0], [161.240799, 39.0], [161.449799, 28.0], [161.950394, 25.0], [162.0298, 44.0], [190.053604, 47.0], [191.033005, 66.0], [193.0168, 54.0], [265.094696, 999.0], [265.181396, 21.0], [265.298309, 44.0], [265.351715, 21.0], [265.496002, 40.0], [265.880615, 26.0], [266.101196, 51.0], [266.25589, 43.0], [266.319702, 34.0], [266.506409, 25.0], [268.673187, 24.0], [280.120789, 313.0], [280.437592, 30.0], [280.746796, 27.0], [281.023712, 28.0], [281.125397, 128.0], [281.2565, 21.0], [281.384186, 22.0], [282.478088, 21.0], [283.074402, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179935-02!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 187.9872 Da; putative annotation: N/A; putative formula: C6H5O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:9793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334481", "EXTRACTSCAN": "12942", "SCANS": "12942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8739200000-a6f5b8a71c329ce3017b"}, "peaks": [[50.028099, 80.0], [55.970798, 66.0], [60.953999, 69.0], [68.425903, 95.0], [76.994202, 82.0], [77.571198, 72.0], [79.398697, 78.0], [79.754097, 79.0], [80.147903, 74.0], [83.082802, 94.0], [86.050903, 74.0], [86.771896, 78.0], [87.808296, 71.0], [91.914101, 118.0], [95.667503, 73.0], [99.2575, 84.0], [105.232597, 73.0], [106.431396, 94.0], [121.029701, 184.0], [147.045395, 145.0], [147.190903, 106.0], [154.523895, 93.0], [169.014404, 267.0], [179.071304, 170.0], [205.086807, 558.0], [323.855286, 95.0], [327.123688, 999.0], [328.128113, 311.0], [466.103302, 99.0], [477.17569, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 136.0869 Da; putative annotation: N/A; putative formula: C5H8N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:8452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334482", "EXTRACTSCAN": "12943", "SCANS": "12943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vx-5931000000-029f609dad1e85e9da8e"}, "peaks": [[57.033001, 50.0], [59.012402, 476.0], [62.696701, 43.0], [64.020699, 51.0], [71.012398, 154.0], [72.991699, 257.0], [73.027901, 82.0], [78.957497, 46.0], [82.430199, 38.0], [85.027901, 372.0], [89.022598, 252.0], [89.604202, 42.0], [95.012497, 110.0], [99.007103, 117.0], [100.901199, 51.0], [101.022903, 101.0], [103.002098, 144.0], [113.022697, 737.0], [114.165398, 48.0], [116.970901, 161.0], [124.005501, 125.0], [125.0952, 88.0], [127.111, 133.0], [129.018097, 65.0], [131.033005, 97.0], [145.096207, 55.0], [152.994202, 59.0], [153.090195, 58.0], [171.100494, 257.0], [174.990799, 183.0], [175.023499, 72.0], [185.115707, 48.0], [186.990204, 140.0], [193.0336, 999.0], [205.121506, 78.0], [209.152893, 105.0], [219.517197, 178.0], [241.073105, 51.0], [247.012695, 356.0], [247.153397, 56.0], [247.911194, 63.0], [269.069397, 259.0], [285.097992, 49.0], [287.077606, 46.0], [328.763397, 175.0], [329.091095, 369.0], [329.172485, 51.0], [329.23761, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoisobutyl phthalate (delta mass: 242.0102 Da; putative annotation: N/A; putative formula: C9H11N2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_21a_NEG:scan:2428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334483", "EXTRACTSCAN": "12944", "SCANS": "12944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9350100000-6cb1d807a39417847673"}, "peaks": [[57.033501, 27.0], [59.012798, 51.0], [71.012901, 16.0], [71.049202, 189.0], [72.992104, 17.0], [73.028397, 36.0], [78.9179, 28.0], [78.958099, 21.0], [79.956398, 136.0], [80.915901, 30.0], [80.964203, 85.0], [83.049202, 14.0], [85.028397, 20.0], [87.007599, 22.0], [95.049004, 14.0], [96.951599, 18.0], [96.959099, 999.0], [97.028503, 17.0], [97.065102, 13.0], [99.0439, 18.0], [107.049202, 21.0], [113.023598, 28.0], [121.028503, 104.0], [123.044296, 14.0], [126.904198, 43.0], [134.036499, 236.0], [134.047897, 14.0], [135.044296, 22.0], [138.970001, 34.0], [147.007797, 36.0], [147.080704, 12.0], [149.096207, 67.0], [177.0914, 101.0], [220.225204, 27.0], [221.081604, 603.0], [221.1064, 16.0], [241.002197, 350.0], [287.165802, 13.0], [287.201508, 19.0], [303.159607, 12.0], [313.182098, 20.0], [313.218689, 16.0], [331.191986, 15.0], [331.229889, 12.0], [357.208099, 16.0], [375.218811, 26.0], [419.210693, 25.0], [445.185608, 17.0], [463.087311, 87.0], [463.211487, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 112.0535 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334484", "EXTRACTSCAN": "12945", "SCANS": "12945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-2900000000-faa49271f181f6473a75"}, "peaks": [[55.0182, 15.0], [59.0131, 90.0], [71.013199, 83.0], [73.028801, 148.0], [85.028999, 44.0], [87.008301, 124.0], [89.024101, 23.0], [91.039703, 136.0], [95.013199, 11.0], [101.0242, 184.0], [111.046402, 34.0], [113.024399, 19.0], [138.945908, 10.0], [159.029694, 48.0], [161.045395, 879.0], [177.040695, 14.0], [179.056198, 92.0], [181.051697, 999.0], [205.035294, 142.0], [221.822998, 11.0], [238.800598, 13.0], [253.094498, 23.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYMANDELIC ACID\"\" (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334485", "EXTRACTSCAN": "12946", "SCANS": "12946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0900000000-3a1f3a7a8bba1f4d5098"}, "peaks": [[107.014099, 13.0], [111.009003, 63.0], [123.008797, 35.0], [124.016701, 752.0], [136.988098, 24.0], [139.003998, 139.0], [139.040298, 112.0], [140.011597, 104.0], [149.996506, 35.0], [154.999207, 11.0], [168.006607, 999.0], [183.029999, 439.0], [227.020004, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Antibiotic WS 5995-C (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool4_20230523055945:scan:3223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334486", "EXTRACTSCAN": "12947", "SCANS": "12947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0069000000-56d2e411f17e936c8c59"}, "peaks": [[59.951599, 14.0], [63.354099, 16.0], [224.999603, 29.0], [266.058411, 181.0], [277.05069, 281.0], [278.02301, 29.0], [278.032196, 17.0], [278.058411, 999.0], [278.093811, 19.0], [278.357086, 16.0], [279.065002, 66.0], [281.082306, 120.0], [291.065887, 20.0], [293.046906, 50.0], [294.054199, 36.0], [308.069092, 266.0], [309.017395, 24.0], [309.076996, 873.0], [309.118195, 32.0], [310.081512, 27.0], [334.035309, 58.0], [335.057312, 105.0], [349.058014, 59.0], [353.066711, 674.0], [354.071594, 18.0], [363.049896, 43.0], [375.048309, 131.0], [377.052795, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine-3'-monophosphate (delta mass: 303.1091 Da; putative annotation: N/A; putative formula: C13H9N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH1-0803-NEG:scan:1922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334487", "EXTRACTSCAN": "12948", "SCANS": "12948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009001000-c23f12195c00988af423"}, "peaks": [[78.960297, 53.0], [259.034912, 27.0], [284.039886, 14.0], [346.05719, 999.0], [649.087524, 65.0], [649.101074, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 40.0024 Da; putative annotation: N/A; putative formula: CN2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_B8_712:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334488", "EXTRACTSCAN": "12949", "SCANS": "12949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-5719000000-abbad744bb3959b2eec2"}, "peaks": [[51.950901, 21.0], [55.096001, 16.0], [57.0336, 31.0], [59.0131, 212.0], [71.013199, 195.0], [76.468803, 20.0], [81.178802, 21.0], [85.009804, 181.0], [85.0289, 104.0], [89.024101, 138.0], [94.014702, 19.0], [97.028603, 25.0], [100.302803, 19.0], [101.024399, 68.0], [104.244102, 21.0], [108.547897, 22.0], [113.024498, 220.0], [115.020699, 187.0], [117.681099, 22.0], [119.034897, 43.0], [123.811096, 20.0], [125.024399, 53.0], [132.635696, 25.0], [145.031403, 73.0], [157.031204, 136.0], [169.031097, 66.0], [175.595001, 20.0], [179.055695, 35.0], [187.042603, 171.0], [204.840103, 21.0], [205.052597, 213.0], [232.570908, 23.0], [341.109894, 66.0], [345.823914, 24.0], [349.096191, 29.0], [362.899902, 23.0], [367.058685, 50.0], [367.105286, 999.0], [369.102295, 81.0], [387.111786, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 330.17 Da; putative annotation: N/A; putative formula: C18H18N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334489", "EXTRACTSCAN": "12950", "SCANS": "12950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kga-9500000000-d325c5192291e39b554c"}, "peaks": [[50.448299, 83.0], [50.4991, 79.0], [59.014099, 707.0], [60.566502, 86.0], [71.014198, 600.0], [73.030197, 181.0], [85.029999, 83.0], [89.024696, 999.0], [99.009201, 105.0], [101.024902, 618.0], [113.024902, 215.0], [119.0355, 143.0], [120.806999, 93.0], [131.036194, 197.0], [149.046997, 223.0], [161.046494, 188.0], [191.0569, 86.0], [197.869003, 92.0], [286.8927, 107.0], [347.174408, 322.0], [479.213196, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of adrenaline - 40.0 eV (delta mass: 79.4177 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S086:scan:4653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334490", "EXTRACTSCAN": "12951", "SCANS": "12951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0930000000-8963282bfa4f71077fbb"}, "peaks": [[121.030701, 173.0], [122.035896, 516.0], [149.047394, 811.0], [164.072495, 999.0], [181.037094, 685.0], [181.052597, 106.0], [182.089706, 318.0], [258.093414, 571.0], [260.027008, 253.0], [260.119293, 127.0], [261.025787, 253.0], [261.150208, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-GLUTAMINE (delta mass: 1.8081 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "146.870000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:4266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334491", "EXTRACTSCAN": "12952", "SCANS": "12952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9300000000-d4a3fedbddc5b8124042"}, "peaks": [[58.0289, 145.0], [58.029099, 310.0], [58.029301, 488.0], [58.029499, 517.0], [58.029701, 340.0], [58.0299, 165.0], [67.029297, 88.0], [67.029602, 153.0], [67.0299, 198.0], [67.030098, 151.0], [72.008598, 134.0], [72.008904, 186.0], [72.009102, 155.0], [74.023804, 151.0], [74.024101, 361.0], [74.024399, 592.0], [74.024696, 672.0], [74.025002, 461.0], [74.025299, 235.0], [82.028999, 128.0], [82.029404, 249.0], [82.0298, 374.0], [82.030098, 357.0], [82.030502, 221.0], [82.0308, 96.0], [84.044296, 91.0], [84.044601, 291.0], [84.044998, 615.0], [84.045403, 963.0], [84.0457, 999.0], [84.046097, 651.0], [84.046402, 315.0], [86.024399, 132.0], [86.024803, 172.0], [86.0252, 132.0], [101.071602, 146.0], [101.072098, 187.0], [101.072601, 139.0], [107.025398, 91.0], [127.0495, 152.0], [127.050201, 405.0], [127.050903, 678.0], [127.051598, 790.0], [127.052299, 558.0], [127.052902, 301.0], [127.053596, 92.0], [128.034607, 110.0], [128.035202, 169.0], [128.035904, 157.0], [128.036606, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080950:Volunteer1_blood_4h_NEG:scan:410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334492", "EXTRACTSCAN": "12953", "SCANS": "12953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-41ef02b7de352cc952fb"}, "peaks": [[59.014, 114.0], [59.014301, 149.0], [59.014599, 131.0], [64.486702, 97.0], [64.487099, 111.0], [71.014702, 93.0], [89.023499, 195.0], [89.024101, 435.0], [89.024696, 588.0], [89.025398, 548.0], [89.026001, 355.0], [89.026703, 153.0], [101.024696, 131.0], [101.025497, 124.0], [109.913399, 180.0], [109.914299, 305.0], [109.915199, 357.0], [109.9161, 301.0], [109.916901, 180.0], [113.023201, 167.0], [113.024101, 269.0], [113.025002, 296.0], [113.026001, 231.0], [113.026901, 125.0], [116.375, 100.0], [119.034302, 116.0], [119.035301, 131.0], [119.036201, 101.0], [143.032806, 117.0], [143.034103, 203.0], [143.0354, 218.0], [143.036697, 154.0], [161.044907, 151.0], [161.046402, 171.0], [161.048004, 140.0], [179.051605, 290.0], [179.053406, 690.0], [179.055206, 999.0], [179.057007, 991.0], [179.058807, 669.0], [179.060593, 269.0], [186.973495, 98.0], [197.855194, 133.0], [197.8573, 324.0], [197.859406, 467.0], [197.861496, 452.0], [197.863602, 296.0], [197.865707, 129.0], [197.956207, 112.0], [197.958298, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of {[3-Ethoxy-2-(ethoxycarbonyl)-3-oxo-1-propenyl]amino}acetic acid (delta mass: 9.0619 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_30_PJ133:scan:6493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334493", "EXTRACTSCAN": "12954", "SCANS": "12954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190000000-8d33d22c5d87e635e3d9"}, "peaks": [[154.025406, 122.0], [154.027695, 196.0], [154.029999, 226.0], [154.032196, 195.0], [154.0345, 124.0], [209.141205, 67.0], [209.144806, 196.0], [209.148407, 516.0], [209.1521, 859.0], [209.155701, 999.0], [209.159302, 696.0], [209.162994, 351.0], [209.166595, 78.0], [244.068893, 112.0], [244.073395, 185.0], [244.078003, 220.0], [244.082596, 197.0], [244.087204, 132.0], [250.278198, 144.0], [250.283005, 216.0], [250.287796, 251.0], [250.292496, 219.0], [250.297302, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 148.2188 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:13242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334494", "EXTRACTSCAN": "12955", "SCANS": "12955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9713500000-e8c41aad5946fb601156"}, "peaks": [[51.426498, 134.0], [52.610699, 147.0], [52.7654, 159.0], [53.9757, 144.0], [54.035999, 123.0], [59.904202, 151.0], [63.487801, 173.0], [65.714104, 193.0], [72.899597, 139.0], [80.498596, 135.0], [91.913902, 395.0], [98.681801, 196.0], [115.565804, 159.0], [115.888199, 165.0], [117.269096, 188.0], [118.311203, 173.0], [121.029198, 227.0], [127.624496, 169.0], [130.347702, 172.0], [143.400803, 192.0], [145.216904, 165.0], [189.092407, 202.0], [205.086502, 223.0], [268.644989, 172.0], [300.254211, 165.0], [311.128815, 594.0], [415.286713, 171.0], [459.346008, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 149.048 Da; putative annotation: N/A; putative formula: C8H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_94:scan:1596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334495", "EXTRACTSCAN": "12956", "SCANS": "12956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7900000000-bb651db2935b92e3ebed"}, "peaks": [[50.089001, 61.0], [50.091202, 66.0], [51.818401, 37.0], [57.0354, 68.0], [59.014301, 316.0], [60.055099, 43.0], [60.582298, 41.0], [64.757202, 46.0], [71.011398, 73.0], [71.015701, 73.0], [75.010101, 126.0], [82.057098, 42.0], [85.029198, 446.0], [86.960701, 42.0], [87.007301, 118.0], [89.022797, 53.0], [95.011101, 77.0], [95.016701, 63.0], [99.004097, 81.0], [99.011497, 113.0], [113.024696, 335.0], [115.003197, 56.0], [117.0186, 88.0], [129.016296, 52.0], [129.875595, 92.0], [129.884796, 46.0], [131.871399, 248.0], [131.883301, 93.0], [148.030304, 337.0], [148.045303, 999.0], [295.702209, 46.0], [302.437286, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 59.979 Da; putative annotation: N/A; putative formula: N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "708.609000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6082:D1_A_02:scan:2122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334496", "EXTRACTSCAN": "12957", "SCANS": "12957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0033009000-f9dd4534c51d55e330e4"}, "peaks": [[208.845093, 18.0], [210.7892, 26.0], [210.842407, 13.0], [237.222305, 54.0], [241.216995, 25.0], [255.232803, 21.0], [263.237793, 79.0], [266.803711, 17.0], [268.800812, 27.0], [270.797791, 23.0], [272.795105, 10.0], [281.248688, 17.0], [283.264313, 18.0], [287.286102, 88.0], [303.232697, 66.0], [349.347504, 38.0], [366.373993, 59.0], [367.358185, 53.0], [390.374512, 16.0], [391.377808, 16.0], [392.390015, 222.0], [395.24411, 15.0], [396.246796, 11.0], [403.261993, 10.0], [408.384888, 52.0], [422.267792, 12.0], [600.608887, 41.0], [616.603577, 58.0], [618.619812, 93.0], [647.617371, 13.0], [648.629883, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 293.1786 Da; putative annotation: N/A; putative formula: C13H23N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_54NEG:scan:4894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334497", "EXTRACTSCAN": "12958", "SCANS": "12958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4920600000-630d8132e7d1aec8d737"}, "peaks": [[71.013901, 129.0], [72.993202, 158.0], [73.029404, 23.0], [75.008698, 39.0], [83.013802, 14.0], [85.026901, 14.0], [85.029701, 264.0], [86.032799, 14.0], [87.008797, 26.0], [89.024696, 79.0], [95.014099, 85.0], [99.008904, 63.0], [101.024597, 106.0], [103.003899, 95.0], [113.024696, 602.0], [114.028, 54.0], [115.003799, 26.0], [117.019501, 15.0], [123.544296, 10.0], [129.019608, 12.0], [131.035202, 67.0], [133.014496, 46.0], [143.050705, 87.0], [155.050705, 34.0], [157.014496, 27.0], [157.066101, 19.0], [163.025101, 28.0], [170.061096, 15.0], [173.061203, 28.0], [175.025406, 84.0], [176.0289, 15.0], [189.669296, 11.0], [193.035995, 317.0], [193.046005, 19.0], [218.095505, 28.0], [219.099197, 14.0], [233.1194, 24.0], [234.122696, 35.0], [235.098297, 16.0], [236.101395, 17.0], [243.993698, 10.0], [250.121002, 17.0], [251.125595, 41.0], [266.149292, 21.0], [292.171814, 230.0], [309.136108, 27.0], [310.139099, 68.0], [357.627106, 10.0], [486.173615, 221.0], [486.216614, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norbuprenorphine (delta mass: 17.0529 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project10_P_A_QC_NIST_L_017_Neg_24May18_Lola-WCSH7804:scan:419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334498", "EXTRACTSCAN": "12959", "SCANS": "12959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0007900000-bcfc5eb3f55040628e85"}, "peaks": [[239.026306, 15.0], [243.248001, 12.0], [268.238403, 20.0], [295.344086, 26.0], [311.153687, 104.0], [320.029297, 16.0], [331.326385, 10.0], [337.265991, 19.0], [345.367706, 20.0], [347.052094, 57.0], [348.018494, 11.0], [355.201202, 46.0], [357.253998, 11.0], [366.271515, 52.0], [369.125397, 309.0], [370.039093, 50.0], [371.233612, 220.0], [373.192993, 33.0], [385.101898, 116.0], [387.148102, 24.0], [391.1297, 87.0], [393.309814, 63.0], [410.400299, 27.0], [411.32959, 438.0], [412.258514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 358.9992 Da; putative annotation: N/A; putative formula: C10H9N5O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334499", "EXTRACTSCAN": "12960", "SCANS": "12960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06sr-3920000000-2b7d775e595040cadf26"}, "peaks": [[54.935398, 37.0], [55.401402, 40.0], [56.256302, 40.0], [58.8899, 45.0], [59.013802, 421.0], [60.369301, 38.0], [60.4235, 41.0], [79.957497, 356.0], [91.990196, 50.0], [93.035004, 55.0], [101.262199, 48.0], [109.030602, 234.0], [119.051201, 81.0], [121.030602, 229.0], [122.038002, 46.0], [135.0466, 317.0], [137.061905, 523.0], [153.057007, 52.0], [154.003296, 48.0], [164.212799, 47.0], [181.051498, 999.0], [261.007599, 840.0], [351.045593, 51.0], [358.02359, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HISTAMINE (delta mass: 101.0107 Da; putative annotation: N/A; putative formula: C3H3NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_20_EMR_04_29_LK_Hilic_neg-EMR_04_29_LK:scan:1883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334500", "EXTRACTSCAN": "12961", "SCANS": "12961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-773aac0060903575f778"}, "peaks": [[67.030403, 19.0], [73.039497, 78.0], [74.024696, 39.0], [80.037697, 41.0], [81.047203, 189.0], [93.046898, 112.0], [110.072899, 999.0], [113.034302, 49.0], [115.0364, 73.0], [136.938202, 53.0], [137.032196, 102.0], [149.083099, 64.0], [150.0672, 69.0], [154.062302, 262.0], [154.945404, 14.0], [160.9021, 185.0], [167.094193, 158.0], [178.911301, 45.0], [193.070206, 16.0], [211.029602, 77.0], [211.063004, 115.0], [211.085693, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 598.4449 Da; putative annotation: N/A; putative formula: C34H62O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334501", "EXTRACTSCAN": "12962", "SCANS": "12962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7970000000-bfe666e1f0cde0cb91c3"}, "peaks": [[59.012798, 463.0], [61.987598, 43.0], [71.012802, 147.0], [73.028397, 218.0], [80.582802, 41.0], [84.008003, 72.0], [84.0224, 42.0], [85.028503, 112.0], [87.007599, 163.0], [89.023499, 125.0], [99.007599, 41.0], [101.023499, 114.0], [101.9627, 38.0], [103.039001, 123.0], [113.023399, 49.0], [115.039101, 236.0], [115.919601, 60.0], [119.033302, 53.0], [121.428802, 43.0], [127.039703, 87.0], [131.034195, 273.0], [143.033798, 352.0], [145.049805, 103.0], [163.060593, 219.0], [205.071304, 385.0], [225.185699, 999.0], [226.189606, 154.0], [303.279785, 79.0], [449.878906, 44.0], [535.314819, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 412.1486 Da; putative annotation: N/A; putative formula: C20H31O3P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:40:scan:2436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334502", "EXTRACTSCAN": "12963", "SCANS": "12963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930000000-acfc1712d7c1726734ab"}, "peaks": [[82.029999, 11.0], [107.026001, 11.0], [109.042, 37.0], [116.051598, 305.0], [119.050903, 60.0], [127.051804, 355.0], [132.045502, 14.0], [134.061493, 59.0], [136.0401, 13.0], [141.067001, 37.0], [160.039398, 15.0], [163.038406, 13.0], [178.048996, 999.0], [185.055099, 36.0], [247.1091, 66.0], [291.098999, 639.0], [298.092804, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 241.1316 Da; putative annotation: N/A; putative formula: C12H19NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:50:scan:2617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334503", "EXTRACTSCAN": "12964", "SCANS": "12964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-2910000000-f0d5193302dd7f8e7a3e"}, "peaks": [[70.799103, 19.0], [81.035103, 44.0], [82.030296, 318.0], [82.954697, 118.0], [83.494698, 19.0], [85.029701, 24.0], [92.051598, 20.0], [93.207802, 19.0], [94.030701, 125.0], [96.960899, 48.0], [98.061897, 24.0], [108.0467, 822.0], [110.062698, 115.0], [112.041496, 240.0], [124.041, 86.0], [126.056099, 34.0], [126.093399, 91.0], [136.040497, 999.0], [153.065796, 21.0], [161.095703, 25.0], [178.122101, 134.0], [196.132797, 40.0], [198.039505, 179.0], [240.123795, 574.0], [339.152405, 24.0], [415.764893, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 360.0831 Da; putative annotation: N/A; putative formula: C12H25O6PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098488_n:scan:115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334504", "EXTRACTSCAN": "12965", "SCANS": "12965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9614000000-fe9eb99f4efea3d7c38a"}, "peaks": [[50.810101, 84.0], [51.1418, 61.0], [51.313301, 66.0], [54.1087, 71.0], [59.012402, 222.0], [61.986801, 310.0], [62.020802, 82.0], [67.630699, 81.0], [67.654198, 73.0], [70.764198, 70.0], [71.012299, 344.0], [73.027901, 106.0], [78.957703, 589.0], [84.260803, 93.0], [87.007202, 149.0], [89.022903, 506.0], [92.926697, 212.0], [94.923698, 105.0], [96.958801, 499.0], [96.968102, 756.0], [97.028, 97.0], [101.022797, 594.0], [106.279503, 85.0], [107.385803, 73.0], [108.901001, 89.0], [110.897903, 89.0], [113.023003, 330.0], [119.0336, 123.0], [119.283203, 89.0], [119.9459, 147.0], [138.664703, 85.0], [161.044693, 479.0], [164.120697, 85.0], [167.021103, 157.0], [179.055405, 999.0], [195.048798, 110.0], [221.066803, 333.0], [263.970795, 90.0], [270.159698, 125.0], [273.894104, 84.0], [303.6633, 89.0], [321.872986, 85.0], [322.847595, 277.0], [340.852692, 414.0], [341.108185, 237.0], [358.861786, 307.0], [383.119385, 669.0], [545.174622, 150.0], [665.214783, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 131.9535 Da; putative annotation: N/A; putative formula: C3H2O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:3756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334505", "EXTRACTSCAN": "12966", "SCANS": "12966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1594000000-9bfdf7348c65a3d63ab1"}, "peaks": [[92.054199, 169.0], [131.070801, 277.0], [142.065094, 105.0], [183.086304, 60.0], [185.103806, 120.0], [229.102203, 999.0], [315.055786, 156.0], [325.1409, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 90.0342 Da; putative annotation: N/A; putative formula: C2H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-15V:scan:2534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334506", "EXTRACTSCAN": "12967", "SCANS": "12967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0590000000-6cee92281ae0ac5043dc"}, "peaks": [[59.016499, 18.0], [71.015701, 40.0], [73.030602, 16.0], [85.0317, 19.0], [89.0252, 17.0], [101.024498, 107.0], [113.0242, 44.0], [119.033897, 10.0], [143.033798, 15.0], [159.0289, 35.0], [161.045303, 340.0], [162.049393, 24.0], [251.113998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 113.0825 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334507", "EXTRACTSCAN": "12968", "SCANS": "12968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-5920000000-90e30aa950c7fb71fc71"}, "peaks": [[55.0257, 29.0], [57.042, 43.0], [58.844799, 22.0], [59.017101, 999.0], [59.0462, 14.0], [71.015602, 291.0], [71.069298, 30.0], [73.030701, 85.0], [83.019302, 63.0], [85.0298, 176.0], [87.009003, 16.0], [87.047096, 42.0], [89.0252, 113.0], [89.059601, 19.0], [89.069099, 13.0], [95.019402, 37.0], [99.008904, 94.0], [101.025398, 600.0], [107.051598, 14.0], [113.023804, 284.0], [115.077103, 14.0], [119.036598, 108.0], [119.056396, 14.0], [123.082802, 39.0], [125.026398, 52.0], [128.036407, 10.0], [129.021698, 20.0], [130.086899, 564.0], [131.071701, 101.0], [131.090897, 28.0], [139.071106, 16.0], [143.035599, 37.0], [149.046494, 35.0], [149.0672, 27.0], [151.0746, 27.0], [159.030701, 289.0], [160.535294, 23.0], [161.0457, 733.0], [163.041702, 23.0], [165.060501, 29.0], [173.078506, 20.0], [189.081207, 18.0], [190.098099, 24.0], [205.121597, 88.0], [214.106003, 19.0], [219.106293, 39.0], [249.110107, 14.0], [249.222595, 28.0], [251.113998, 797.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 136.0519 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334508", "EXTRACTSCAN": "12969", "SCANS": "12969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-2910000000-0ecce2abccb9b928e52d"}, "peaks": [[59.012501, 174.0], [71.012497, 142.0], [72.9916, 69.0], [73.028, 47.0], [74.023201, 28.0], [75.007202, 26.0], [75.088097, 24.0], [78.917397, 151.0], [83.011902, 30.0], [85.027901, 56.0], [87.007401, 34.0], [89.023003, 73.0], [90.492104, 25.0], [91.802597, 46.0], [93.033096, 231.0], [95.012199, 33.0], [96.958603, 38.0], [99.007401, 35.0], [101.023003, 132.0], [108.020302, 65.0], [109.028, 45.0], [113.0233, 100.0], [119.048897, 26.0], [121.028099, 42.0], [123.0438, 999.0], [124.047096, 23.0], [135.030106, 23.0], [135.031906, 25.0], [135.0439, 373.0], [136.014999, 44.0], [136.047501, 54.0], [137.023102, 854.0], [137.059296, 92.0], [149.022202, 31.0], [151.038895, 49.0], [152.010498, 187.0], [153.017899, 31.0], [155.106598, 85.0], [161.022995, 110.0], [167.033905, 409.0], [175.0383, 33.0], [179.034103, 100.0], [189.9077, 24.0], [197.044907, 24.0], [199.095596, 29.0], [209.117599, 47.0], [269.138489, 44.0], [281.066315, 433.0], [287.055115, 25.0], [311.076599, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 12.0375 Da; putative annotation: N/A; putative formula: C2H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334509", "EXTRACTSCAN": "12970", "SCANS": "12970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054o-2920000000-ff9b2e4799923a0d671e"}, "peaks": [[57.034901, 115.0], [59.0145, 78.0], [64.909897, 16.0], [71.013496, 20.0], [78.960297, 15.0], [85.029999, 322.0], [85.066803, 26.0], [87.009102, 73.0], [87.0457, 19.0], [89.024902, 43.0], [93.035599, 29.0], [95.051598, 64.0], [97.030197, 70.0], [101.940697, 25.0], [102.943497, 20.0], [111.046097, 69.0], [111.082901, 18.0], [117.936699, 18.0], [121.030899, 63.0], [123.009499, 145.0], [123.082603, 43.0], [124.017303, 104.0], [125.061699, 18.0], [129.019196, 131.0], [137.098495, 31.0], [138.033707, 32.0], [139.041397, 226.0], [139.078003, 37.0], [141.093307, 33.0], [146.931702, 23.0], [151.040497, 21.0], [159.030594, 54.0], [161.024902, 314.0], [165.091904, 39.0], [167.072601, 34.0], [176.048599, 267.0], [176.084106, 27.0], [179.035706, 548.0], [181.088104, 28.0], [191.072006, 449.0], [191.114807, 26.0], [194.059402, 767.0], [194.104797, 28.0], [208.830307, 16.0], [209.081604, 999.0], [209.157303, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-o-Tyrosine (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:1425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334510", "EXTRACTSCAN": "12971", "SCANS": "12971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0900000000-fccbef21c656e66e306c"}, "peaks": [[107.037697, 254.0], [108.045502, 46.0], [134.061203, 54.0], [136.076797, 654.0], [162.056305, 64.0], [164.072098, 13.0], [180.066605, 999.0], [208.014893, 27.0], [208.061295, 132.0], [208.097794, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 426.3505 Da; putative annotation: N/A; putative formula: C29H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:2448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334511", "EXTRACTSCAN": "12972", "SCANS": "12972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-9410301000-411c27614bb97ab8b00e"}, "peaks": [[52.096901, 101.0], [53.754002, 92.0], [53.8139, 89.0], [59.012402, 719.0], [70.489799, 101.0], [71.012398, 547.0], [75.007301, 337.0], [78.539299, 110.0], [83.012604, 128.0], [89.022903, 656.0], [98.032799, 109.0], [101.0233, 201.0], [106.607697, 108.0], [112.9842, 536.0], [113.023102, 296.0], [119.033501, 176.0], [122.384598, 120.0], [208.995102, 118.0], [274.6698, 136.0], [293.214111, 235.0], [311.223297, 151.0], [340.149506, 122.0], [425.343506, 999.0], [577.424927, 158.0], [602.898499, 152.0], [605.421875, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AU229362 PHIP|2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine|1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine (delta mass: 44.0251 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-7_neg_1:scan:1456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334512", "EXTRACTSCAN": "12973", "SCANS": "12973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0980000000-776c008487aecabd18cf"}, "peaks": [[62.994499, 36.0], [81.218002, 35.0], [92.927399, 61.0], [95.730904, 38.0], [101.059799, 135.0], [123.044296, 75.0], [127.075302, 37.0], [133.065002, 307.0], [135.044296, 141.0], [135.412704, 33.0], [138.031296, 80.0], [147.044098, 45.0], [149.059906, 203.0], [151.039597, 52.0], [151.1129, 43.0], [160.651306, 35.0], [162.031693, 95.0], [163.075195, 73.0], [164.047806, 45.0], [165.054901, 241.0], [166.026703, 111.0], [167.919495, 34.0], [175.038696, 42.0], [177.055298, 374.0], [180.031494, 36.0], [181.086395, 134.0], [193.047501, 40.0], [194.057907, 590.0], [196.073303, 73.0], [205.086105, 56.0], [205.121796, 38.0], [209.081497, 100.0], [223.097198, 442.0], [224.9086, 82.0], [235.098007, 83.0], [249.117706, 44.0], [250.085098, 153.0], [251.093002, 254.0], [252.100296, 999.0], [266.894714, 44.0], [267.091095, 72.0], [267.123993, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 330.1324 Da; putative annotation: N/A; putative formula: C16H26O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096970_n:scan:954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334513", "EXTRACTSCAN": "12974", "SCANS": "12974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-3901000000-880fa885ec7cb23fb3b3"}, "peaks": [[52.300598, 12.0], [52.5504, 15.0], [53.580601, 14.0], [57.033001, 16.0], [58.019699, 16.0], [59.012402, 115.0], [60.246101, 15.0], [62.124401, 14.0], [71.012299, 235.0], [71.048698, 20.0], [73.027901, 62.0], [74.360802, 16.0], [75.007103, 18.0], [76.191498, 16.0], [82.501999, 18.0], [85.028, 88.0], [89.022903, 55.0], [95.048203, 16.0], [99.007301, 42.0], [99.043701, 122.0], [101.022903, 198.0], [111.535004, 19.0], [113.023003, 149.0], [113.060097, 16.0], [117.054398, 999.0], [123.007797, 38.0], [124.015099, 40.0], [125.023102, 30.0], [138.031006, 238.0], [139.038895, 213.0], [149.024094, 27.0], [151.038605, 24.0], [157.141403, 17.0], [159.0289, 43.0], [161.044403, 345.0], [163.608795, 19.0], [171.065308, 22.0], [171.341507, 17.0], [175.096497, 36.0], [181.049805, 75.0], [187.780594, 23.0], [193.049301, 23.0], [209.079102, 28.0], [211.076294, 43.0], [301.09259, 377.0], [301.126587, 27.0], [311.128906, 37.0], [329.164703, 19.0], [491.194885, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP2032_2:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334514", "EXTRACTSCAN": "12975", "SCANS": "12975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-030r-4900000000-47c560bf7507e7d08574"}, "peaks": [[51.317699, 63.0], [72.009201, 717.0], [79.957802, 174.0], [87.656303, 76.0], [93.0354, 149.0], [107.050499, 135.0], [112.985703, 113.0], [119.050499, 999.0], [163.040497, 418.0], [180.067001, 877.0], [193.097702, 74.0], [202.049606, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 184.0372 Da; putative annotation: N/A; putative formula: C8H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_83RM_BESC-905-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run809:scan:2561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334515", "EXTRACTSCAN": "12976", "SCANS": "12976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0900350000-9ab80efef7e18623f6a1"}, "peaks": [[83.050201, 98.0], [93.034599, 36.0], [101.024399, 35.0], [109.029602, 117.0], [111.045197, 434.0], [112.985603, 16.0], [113.024498, 37.0], [121.029602, 27.0], [123.045197, 359.0], [127.040199, 13.0], [137.024506, 192.0], [143.035004, 15.0], [155.035004, 373.0], [161.045593, 122.0], [173.045502, 15.0], [267.087494, 14.0], [285.098206, 54.0], [299.077393, 92.0], [317.088196, 47.0], [405.119385, 148.0], [423.130005, 371.0], [449.109406, 69.0], [455.120209, 24.0], [561.161682, 999.0], [607.111511, 11.0], [607.167114, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 146.0576 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F12:scan:61", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334516", "EXTRACTSCAN": "12977", "SCANS": "12977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07p1-9700000000-396e12aae9d60518bae8"}, "peaks": [[59.013199, 365.0], [61.767502, 79.0], [69.034103, 123.0], [71.013199, 600.0], [72.992699, 497.0], [73.0289, 210.0], [75.0084, 452.0], [80.143501, 85.0], [81.639297, 103.0], [81.708199, 80.0], [83.013496, 400.0], [84.555, 69.0], [85.029198, 510.0], [87.0084, 215.0], [87.044998, 158.0], [89.0243, 417.0], [89.144203, 68.0], [96.9599, 627.0], [97.029701, 184.0], [99.008499, 140.0], [101.0243, 273.0], [102.327301, 86.0], [113.024803, 564.0], [115.040001, 724.0], [129.019699, 245.0], [131.035294, 265.0], [140.986603, 270.0], [141.019608, 119.0], [142.981995, 112.0], [147.030106, 93.0], [149.0457, 118.0], [158.514206, 92.0], [159.030502, 999.0], [167.368805, 89.0], [175.025208, 241.0], [195.051407, 131.0], [218.907104, 90.0], [339.09201, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 568.2038 Da; putative annotation: Hex-2-ulofuranosyl 6-O-((2E)-2-methylbut-2-enoyl)hexopyranosyl-(1->6)hexopyranoside; putative formula: C23H36O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B4:scan:717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334517", "EXTRACTSCAN": "12978", "SCANS": "12978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08pr-6900010000-fea183eea6a4da4456e3"}, "peaks": [[56.286201, 18.0], [59.014099, 234.0], [59.017502, 22.0], [61.908298, 18.0], [65.345001, 17.0], [69.035004, 40.0], [71.014198, 323.0], [72.993401, 234.0], [73.0299, 340.0], [73.754303, 14.0], [81.035004, 19.0], [83.014297, 34.0], [85.0299, 425.0], [87.009102, 373.0], [95.014297, 34.0], [97.030098, 43.0], [99.009499, 43.0], [99.802597, 16.0], [101.024803, 150.0], [103.040802, 50.0], [111.009399, 18.0], [113.025002, 999.0], [115.004501, 97.0], [125.025398, 81.0], [127.040398, 18.0], [129.019501, 18.0], [131.035599, 561.0], [131.047699, 33.0], [143.035797, 67.0], [155.035507, 63.0], [156.509094, 15.0], [157.015106, 206.0], [173.046494, 66.0], [175.006104, 29.0], [175.009399, 17.0], [175.025696, 768.0], [175.045593, 23.0], [203.057007, 48.0], [209.425201, 17.0], [215.0569, 27.0], [293.400909, 16.0], [423.092987, 20.0], [455.599915, 18.0], [557.1745, 458.0], [575.864685, 20.0], [761.248718, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methylxanthine (delta mass: 39.9882 Da; putative annotation: N/A; putative formula: C2HO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:3014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334518", "EXTRACTSCAN": "12979", "SCANS": "12979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-2910000000-a0656acbe66807f89aec"}, "peaks": [[65.997597, 87.0], [65.9981, 134.0], [65.998596, 132.0], [65.9991, 83.0], [79.016502, 114.0], [79.017197, 177.0], [79.017799, 177.0], [79.018501, 114.0], [94.038803, 72.0], [94.039703, 168.0], [94.040604, 273.0], [94.041397, 307.0], [94.042297, 213.0], [94.043198, 112.0], [121.027603, 94.0], [121.0289, 95.0], [122.031601, 78.0], [122.032898, 278.0], [122.034203, 605.0], [122.0354, 957.0], [122.036697, 999.0], [122.038002, 659.0], [122.039299, 330.0], [122.040604, 94.0], [150.016098, 66.0], [150.017899, 101.0], [150.019608, 98.0], [150.021393, 61.0], [164.033707, 67.0], [164.035706, 67.0], [165.036102, 83.0], [165.038193, 235.0], [165.040207, 398.0], [165.042206, 489.0], [165.044205, 361.0], [165.046204, 204.0], [165.048203, 67.0], [187.016205, 76.0], [187.0186, 263.0], [187.020996, 487.0], [187.023499, 690.0], [187.025894, 598.0], [187.028305, 365.0], [187.030701, 151.0], [205.027206, 91.0], [205.029999, 209.0], [205.0327, 337.0], [205.035507, 365.0], [205.0383, 247.0], [205.041107, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 548.3356 Da; putative annotation: N/A; putative formula: C32H52O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_12RF6327_NEG:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334519", "EXTRACTSCAN": "12980", "SCANS": "12980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4700109000-f7ed15a870e66dedf713"}, "peaks": [[71.012497, 238.0], [72.991501, 21.0], [73.028, 84.0], [83.012398, 33.0], [83.177803, 19.0], [85.028198, 54.0], [89.022903, 23.0], [93.755501, 18.0], [99.007202, 29.0], [101.023102, 278.0], [106.563301, 21.0], [113.023003, 129.0], [116.686501, 21.0], [143.032806, 21.0], [145.4888, 20.0], [147.805496, 22.0], [159.028595, 56.0], [161.044403, 248.0], [327.450104, 18.0], [457.332794, 116.0], [501.061493, 21.0], [542.530396, 22.0], [619.385193, 999.0], [681.263916, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 456.3096 Da; putative annotation: N/A; putative formula: C26H48O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334520", "EXTRACTSCAN": "12981", "SCANS": "12981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-7910004000-4d863c6f6665e2585d87"}, "peaks": [[58.004299, 16.0], [59.012501, 155.0], [67.562798, 125.0], [69.585999, 15.0], [71.012497, 521.0], [73.028, 50.0], [84.208298, 16.0], [85.028099, 169.0], [87.007103, 45.0], [87.0438, 239.0], [89.023102, 244.0], [95.012299, 71.0], [97.006104, 29.0], [99.007301, 40.0], [101.022903, 49.0], [101.0597, 17.0], [112.984398, 24.0], [113.023201, 539.0], [131.033798, 571.0], [142.537292, 15.0], [143.033997, 17.0], [149.044693, 78.0], [161.738205, 15.0], [191.038101, 36.0], [191.055496, 687.0], [253.217102, 218.0], [263.076691, 46.0], [270.587189, 16.0], [271.227386, 49.0], [326.167786, 18.0], [361.229401, 20.0], [493.376312, 18.0], [517.2995, 24.0], [605.355408, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl)-3-hydroxypropyl hexopyranoside (delta mass: 1008.3237 Da; putative annotation: N/A; putative formula: C37H72O21P4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1511.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_GA9_01_3024:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334521", "EXTRACTSCAN": "12982", "SCANS": "12982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1600090000-625273bf7c9221500450"}, "peaks": [[71.019302, 15.0], [83.012398, 17.0], [85.028702, 42.0], [89.022102, 57.0], [99.008904, 24.0], [101.023903, 187.0], [113.022598, 94.0], [114.025803, 11.0], [119.032501, 93.0], [143.034302, 21.0], [149.056305, 17.0], [159.028503, 87.0], [161.043396, 268.0], [162.045593, 17.0], [179.0569, 104.0], [205.033997, 15.0], [237.750198, 12.0], [249.313095, 15.0], [278.258087, 19.0], [339.09671, 17.0], [356.847992, 14.0], [502.596497, 11.0], [503.075409, 37.0], [503.155701, 999.0], [504.160095, 188.0], [505.158508, 45.0], [735.594727, 15.0], [1007.353088, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180872-02![(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate (delta mass: 474.1267 Da; putative annotation: N/A; putative formula: C24H27O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1093.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E2_GE2_01_3124:scan:238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334522", "EXTRACTSCAN": "12983", "SCANS": "12983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090403000-88071338d93906d63661"}, "peaks": [[141.6577, 18.0], [153.012604, 33.0], [185.063797, 18.0], [189.046402, 27.0], [213.048096, 10.0], [214.032898, 20.0], [227.034393, 11.0], [255.029099, 64.0], [256.036896, 11.0], [283.024811, 999.0], [284.0354, 89.0], [285.039307, 706.0], [286.043915, 32.0], [295.433807, 11.0], [404.107605, 14.0], [430.091614, 433.0], [431.097809, 434.0], [432.1091, 35.0], [432.167114, 13.0], [473.10199, 40.0], [615.586914, 16.0], [619.167175, 639.0], [620.162109, 155.0], [621.137024, 20.0], [647.952576, 14.0], [925.239319, 14.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 268.0947 Da; putative annotation: N/A; putative formula: C13H16O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92RM_GW-4579-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run978:scan:1317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334523", "EXTRACTSCAN": "12984", "SCANS": "12984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-c81704c4876c1000ce86"}, "peaks": [[67.982697, 11.0], [69.033997, 24.0], [71.013298, 12.0], [80.964699, 95.0], [81.034302, 22.0], [85.029198, 88.0], [93.0345, 23.0], [95.013802, 94.0], [106.392303, 10.0], [108.021797, 482.0], [109.029404, 201.0], [113.024498, 14.0], [121.029503, 22.0], [123.008797, 92.0], [125.024803, 12.0], [137.024094, 31.0], [152.011597, 949.0], [153.019394, 999.0], [215.071503, 63.0], [259.061096, 275.0], [297.061096, 48.0], [315.070709, 14.0], [421.225708, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 118.1146 Da; putative annotation: N/A; putative formula: C10H14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:10372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334524", "EXTRACTSCAN": "12985", "SCANS": "12985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy1-5925000000-d6a2f2f34dda3d364eff"}, "peaks": [[53.878799, 125.0], [59.0131, 499.0], [71.0131, 421.0], [79.335403, 153.0], [81.187599, 140.0], [85.028999, 152.0], [89.023903, 999.0], [91.912399, 253.0], [95.0672, 156.0], [101.0242, 496.0], [113.024399, 201.0], [115.776299, 142.0], [116.894798, 149.0], [118.763496, 147.0], [119.034798, 330.0], [121.7089, 152.0], [125.0242, 250.0], [143.035202, 181.0], [145.029297, 422.0], [146.938202, 241.0], [151.031494, 146.0], [159.465103, 143.0], [161.044693, 154.0], [161.060898, 257.0], [169.014206, 402.0], [174.955795, 296.0], [175.024597, 294.0], [203.013199, 156.0], [203.071701, 596.0], [204.190994, 165.0], [208.8862, 154.0], [225.053207, 182.0], [255.065903, 169.0], [300.999512, 298.0], [301.0354, 265.0], [303.838501, 152.0], [311.128906, 231.0], [319.968811, 199.0], [325.109711, 279.0], [328.085999, 163.0], [347.089691, 662.0], [372.902405, 175.0], [373.989197, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 360.082 Da; putative annotation: N/A; putative formula: C22H16O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC69:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334525", "EXTRACTSCAN": "12986", "SCANS": "12986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9444001500-5623075991dca60743ef"}, "peaks": [[55.746498, 62.0], [56.328899, 74.0], [59.012199, 306.0], [62.574902, 70.0], [68.285797, 72.0], [71.012199, 428.0], [89.022903, 488.0], [91.907501, 199.0], [101.023102, 128.0], [102.358803, 77.0], [108.434402, 87.0], [113.022797, 355.0], [161.0439, 148.0], [179.055298, 145.0], [221.066696, 477.0], [249.0616, 408.0], [313.653015, 74.0], [323.099304, 472.0], [341.109894, 137.0], [380.490295, 83.0], [388.424286, 99.0], [447.758087, 92.0], [665.209473, 375.0], [701.191223, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 332.1109 Da; putative annotation: N/A; putative formula: C14H20O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:1821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334526", "EXTRACTSCAN": "12987", "SCANS": "12987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9701100000-70c93934f4410cffbde1"}, "peaks": [[59.0126, 999.0], [70.469299, 104.0], [70.683502, 133.0], [70.686996, 253.0], [71.012497, 650.0], [72.991798, 175.0], [77.407997, 96.0], [79.328499, 95.0], [85.028099, 206.0], [87.007301, 236.0], [89.023102, 325.0], [99.0075, 173.0], [101.022903, 399.0], [106.763802, 94.0], [113.022598, 267.0], [119.033501, 163.0], [121.0644, 253.0], [127.038597, 258.0], [137.022797, 165.0], [153.054092, 159.0], [165.054398, 247.0], [181.070007, 111.0], [195.065308, 373.0], [197.045105, 119.0], [199.060593, 161.0], [200.373398, 112.0], [241.072601, 143.0], [261.094513, 111.0], [302.079712, 122.0], [361.115601, 229.0], [361.5224, 123.0], [389.107086, 173.0], [403.119904, 147.0], [421.13501, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381051-01_C29H39NO8_2-(4-Hydroxy-6-methoxy-1-oxo-5-{[(2E,6Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid (delta mass: 1059.5306 Da; putative annotation: N/A; putative formula: C55H65N17O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1587.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8275:scan:582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334527", "EXTRACTSCAN": "12988", "SCANS": "12988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0191010000-2b27cb8456286e7d5bce"}, "peaks": [[177.003494, 18.0], [178.014404, 21.0], [191.019394, 26.0], [192.029999, 446.0], [193.034103, 28.0], [205.035507, 40.0], [206.044601, 48.0], [207.055298, 49.0], [220.061203, 760.0], [221.035294, 29.0], [221.063797, 71.0], [224.055099, 14.0], [235.085602, 74.0], [236.093796, 11.0], [238.071503, 12.0], [239.081497, 93.0], [249.068207, 26.0], [252.052704, 22.0], [253.019104, 14.0], [264.054413, 10.0], [267.074493, 266.0], [268.076904, 21.0], [278.032715, 11.0], [279.074799, 999.0], [280.077087, 112.0], [283.068909, 28.0], [311.064301, 261.0], [312.069214, 29.0], [323.062103, 18.0], [324.073608, 20.0], [452.241608, 18.0], [528.261414, 463.0], [529.265686, 109.0], [530.268982, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl (1S,4aS,7aS)-1-(.beta.-D-glucopyranosyloxy)-4'-((1S)-1-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)ethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (delta mass: 616.2174 Da; putative annotation: N/A; putative formula: C33H36N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1231.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8386:scan:373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334528", "EXTRACTSCAN": "12989", "SCANS": "12989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0920004000-001e7892ddd8bc88b99b"}, "peaks": [[89.024498, 15.0], [101.023003, 15.0], [113.0242, 18.0], [119.049698, 162.0], [143.034607, 10.0], [145.028397, 45.0], [161.045807, 12.0], [163.039795, 999.0], [164.043106, 47.0], [171.044907, 13.0], [179.056, 55.0], [183.082108, 14.0], [184.053406, 11.0], [185.059692, 24.0], [187.040894, 22.0], [201.057693, 10.0], [211.040894, 21.0], [213.055099, 78.0], [229.0504, 16.0], [239.033096, 33.0], [245.081207, 49.0], [257.046295, 29.0], [271.060486, 66.0], [289.072113, 56.0], [453.122101, 27.0], [615.174072, 547.0], [616.176025, 107.0], [617.182373, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 1158.5165 Da; putative annotation: N/A; putative formula: C91H66)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1351.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_GG5_01_8341:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334529", "EXTRACTSCAN": "12990", "SCANS": "12990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0902000000-107969bc57e3bffcfa93"}, "peaks": [[71.016098, 14.0], [72.995499, 41.0], [85.0308, 47.0], [89.0261, 53.0], [101.024902, 52.0], [103.0047, 90.0], [113.024399, 410.0], [114.027702, 15.0], [115.006401, 23.0], [129.021194, 14.0], [131.035202, 104.0], [133.014404, 134.0], [149.043793, 12.0], [157.014404, 51.0], [163.025696, 43.0], [175.024399, 60.0], [193.035797, 999.0], [194.038193, 27.0], [455.320496, 11.0], [469.156097, 17.0], [517.321106, 16.0], [1307.620117, 18.0], [1349.567261, 26.0], [1351.585449, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 192.1511 Da; putative annotation: N/A; putative formula: C13H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_H8:scan:965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334530", "EXTRACTSCAN": "12991", "SCANS": "12991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9703000000-86c6247b1dd708d92086"}, "peaks": [[56.294498, 95.0], [57.033798, 136.0], [59.0131, 676.0], [71.013298, 852.0], [73.029099, 335.0], [83.013496, 145.0], [85.028999, 541.0], [85.3517, 95.0], [89.0243, 364.0], [99.008904, 234.0], [101.024399, 999.0], [101.061096, 158.0], [108.3069, 115.0], [113.024902, 470.0], [115.040398, 168.0], [125.061699, 118.0], [139.475006, 116.0], [151.040497, 119.0], [157.089294, 118.0], [161.046097, 305.0], [179.821503, 116.0], [187.0979, 175.0], [198.893097, 101.0], [277.321411, 129.0], [280.701813, 108.0], [281.179596, 127.0], [321.245605, 132.0], [327.125488, 268.0], [341.105286, 188.0], [343.7117, 112.0], [371.161591, 170.0], [371.209808, 586.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 134.014 Da; putative annotation: N/A; putative formula: C5H3N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334531", "EXTRACTSCAN": "12992", "SCANS": "12992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9650000000-d4f2012d7bffd612d6ad"}, "peaks": [[59.013901, 888.0], [71.014, 493.0], [73.029602, 62.0], [85.029701, 168.0], [89.024597, 155.0], [90.360298, 48.0], [91.0401, 69.0], [93.757202, 43.0], [99.009903, 42.0], [101.024498, 371.0], [102.031303, 42.0], [110.620598, 46.0], [113.024498, 141.0], [119.035301, 75.0], [128.194901, 53.0], [128.369003, 54.0], [131.476807, 45.0], [160.445007, 44.0], [161.0457, 399.0], [169.535599, 46.0], [185.000198, 51.0], [185.643097, 46.0], [197.117203, 61.0], [218.016098, 47.0], [241.092697, 143.0], [253.061096, 999.0], [313.125488, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Naloxone N-oxide (delta mass: 14.8785 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089784:OMICS_IM102_691_1d_Lipid_4_045_NEG_150mm_18May15_Polaroid_14-12-16:scan:2603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334532", "EXTRACTSCAN": "12993", "SCANS": "12993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0169000000-c4696c2d7148c154060b"}, "peaks": [[125.065201, 145.0], [187.099106, 166.0], [249.188904, 410.0], [295.349609, 317.0], [297.207001, 206.0], [298.980499, 430.0], [324.351105, 613.0], [341.188599, 200.0], [342.128387, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 113.992 Da; putative annotation: N/A; putative formula: H-2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14716_100725_neg:scan:1596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334533", "EXTRACTSCAN": "12994", "SCANS": "12994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xu-9618000000-a64209c2f155d5b60393"}, "peaks": [[58.464199, 27.0], [59.013199, 49.0], [61.0588, 27.0], [63.951698, 26.0], [68.995102, 718.0], [73.028999, 192.0], [77.692398, 32.0], [78.320602, 39.0], [78.327904, 53.0], [78.332199, 52.0], [99.967201, 29.0], [112.985603, 896.0], [136.560699, 37.0], [211.077103, 99.0], [243.065598, 51.0], [269.083099, 68.0], [313.306305, 160.0], [343.118713, 999.0], [411.095703, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 173.0689 Da; putative annotation: N/A; putative formula: C7H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "838.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334534", "EXTRACTSCAN": "12995", "SCANS": "12995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-2901000000-ceb17e92b6af7415c4b0"}, "peaks": [[71.014, 296.0], [73.0298, 81.0], [83.014397, 64.0], [85.030098, 56.0], [87.009399, 27.0], [89.025101, 327.0], [95.014603, 18.0], [97.030403, 83.0], [101.025398, 465.0], [101.031502, 25.0], [106.761497, 15.0], [111.0467, 68.0], [112.041901, 21.0], [113.025703, 319.0], [118.051598, 20.0], [119.035896, 182.0], [121.557198, 14.0], [125.025002, 25.0], [128.072403, 936.0], [131.0354, 30.0], [143.035004, 88.0], [150.227798, 14.0], [161.044403, 390.0], [172.060104, 999.0], [179.054199, 270.0], [194.428101, 16.0], [209.023407, 14.0], [221.065796, 235.0], [323.098785, 67.0], [341.108795, 94.0], [383.118713, 256.0], [394.069794, 16.0], [485.150391, 53.0], [507.570312, 18.0], [545.171326, 87.0], [665.216492, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 152.0473 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_109RZM_SKWD-24-1-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run631:scan:1226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334535", "EXTRACTSCAN": "12996", "SCANS": "12996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-2974000000-33e51312e9fe66c4ea94"}, "peaks": [[71.013802, 203.0], [83.013901, 22.0], [85.029503, 69.0], [87.008797, 34.0], [89.024399, 238.0], [97.029701, 43.0], [101.024399, 238.0], [108.021698, 141.0], [113.024498, 181.0], [114.577301, 20.0], [118.647697, 19.0], [119.035103, 191.0], [121.029602, 107.0], [121.033997, 22.0], [123.045197, 220.0], [125.024498, 142.0], [131.035294, 28.0], [135.045303, 23.0], [143.035004, 69.0], [147.887299, 24.0], [147.895004, 23.0], [147.904999, 33.0], [147.9142, 58.0], [147.923904, 65.0], [147.934006, 55.0], [147.942505, 29.0], [147.951202, 22.0], [147.960205, 23.0], [161.045593, 91.0], [169.343597, 23.0], [170.3974, 23.0], [173.499496, 36.0], [179.056107, 176.0], [191.9767, 23.0], [201.070999, 29.0], [202.078796, 999.0], [202.095993, 261.0], [202.100693, 130.0], [202.113998, 39.0], [202.984604, 25.0], [214.727402, 20.0], [221.066803, 153.0], [263.077698, 34.0], [279.617188, 22.0], [285.098114, 79.0], [323.077301, 29.0], [323.098511, 929.0], [391.384796, 22.0], [447.150787, 183.0], [462.246704, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 266.2612 Da; putative annotation: N/A; putative formula: C18H34O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A4_693:scan:2721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334536", "EXTRACTSCAN": "12997", "SCANS": "12997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-7963000000-5a140c91e4bb8054cb48"}, "peaks": [[59.013199, 356.0], [63.788399, 159.0], [71.013199, 312.0], [71.916496, 127.0], [77.8936, 127.0], [87.0084, 202.0], [89.024101, 304.0], [91.8908, 220.0], [101.0243, 205.0], [113.024696, 282.0], [117.277702, 132.0], [137.412094, 166.0], [137.462906, 146.0], [140.929901, 182.0], [147.611603, 149.0], [161.044998, 217.0], [176.284195, 196.0], [179.055603, 218.0], [193.685501, 160.0], [268.127289, 172.0], [283.264801, 999.0], [297.283203, 253.0], [341.109192, 585.0], [350.289886, 176.0], [427.479004, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 84.9331 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A1_Hilic_neg:scan:4562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334537", "EXTRACTSCAN": "12998", "SCANS": "12998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1609000000-b5308b46984e79d76a3a"}, "peaks": [[61.986698, 69.0], [61.993999, 45.0], [73.039597, 32.0], [127.0923, 71.0], [153.066803, 257.0], [166.049698, 227.0], [171.071594, 49.0], [183.006104, 94.0], [183.021301, 68.0], [309.174103, 66.0], [325.185608, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 358.2142 Da; putative annotation: N/A; putative formula: C22H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097034_n:scan:1304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334538", "EXTRACTSCAN": "12999", "SCANS": "12999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0699-9501100000-4c9d6dbbb5611c02ccaa"}, "peaks": [[55.895199, 233.0], [59.012299, 969.0], [71.012398, 313.0], [85.027901, 324.0], [87.422501, 295.0], [89.022903, 999.0], [89.686302, 270.0], [94.164101, 270.0], [101.022797, 328.0], [125.095497, 348.0], [169.085907, 674.0], [174.845001, 292.0], [179.056198, 353.0], [181.050003, 370.0], [233.3582, 315.0], [310.084808, 391.0], [367.210114, 390.0], [427.805695, 358.0], [439.78891, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 290.0611 Da; putative annotation: N/A; putative formula: C7H10N6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_33_HILICneg:scan:12630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334539", "EXTRACTSCAN": "13000", "SCANS": "13000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-4920300000-6c4089759f591d8b98f1"}, "peaks": [[59.014099, 277.0], [66.694901, 71.0], [71.014198, 99.0], [72.993301, 305.0], [85.0299, 125.0], [101.025101, 78.0], [101.300499, 69.0], [103.004402, 87.0], [113.024597, 366.0], [131.035202, 125.0], [154.995407, 66.0], [171.1147, 69.0], [193.035904, 999.0], [267.072693, 288.0], [289.055115, 147.0], [411.814514, 70.0], [483.100098, 569.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run311:scan:1313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334540", "EXTRACTSCAN": "13001", "SCANS": "13001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-267ac34b1fbab93c2436"}, "peaks": [[72.992996, 72.0], [75.008698, 109.0], [83.013802, 71.0], [93.0345, 27.0], [107.013901, 37.0], [108.021698, 52.0], [109.029503, 355.0], [111.009003, 12.0], [117.019402, 16.0], [121.029701, 11.0], [123.045197, 76.0], [124.016899, 10.0], [125.024399, 56.0], [135.029999, 454.0], [135.045303, 28.0], [137.024506, 36.0], [147.030106, 11.0], [149.024506, 13.0], [151.003693, 235.0], [152.011597, 41.0], [153.019302, 999.0], [153.0271, 10.0], [153.030594, 21.0], [153.055801, 69.0], [173.501694, 34.0], [177.019302, 55.0], [195.029999, 46.0], [202.078796, 151.0], [202.095795, 34.0], [202.100693, 21.0], [315.072296, 279.0], [315.107605, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 790.4195 Da; putative annotation: N/A; putative formula: C48H58N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334541", "EXTRACTSCAN": "13002", "SCANS": "13002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3r-6913000014-ea026d8b588bdfbad9d8"}, "peaks": [[71.013901, 196.0], [72.417297, 59.0], [72.993202, 311.0], [75.008904, 189.0], [80.425903, 49.0], [82.410797, 39.0], [85.029701, 222.0], [87.009003, 56.0], [88.669403, 49.0], [89.024597, 53.0], [91.230904, 52.0], [95.014, 85.0], [99.009003, 157.0], [99.405602, 48.0], [100.828903, 54.0], [101.024696, 90.0], [103.003899, 102.0], [113.024597, 630.0], [116.419502, 47.0], [116.928802, 128.0], [121.844902, 44.0], [124.418098, 48.0], [127.679398, 52.0], [129.461807, 48.0], [130.747498, 43.0], [131.035095, 65.0], [145.169296, 43.0], [151.797699, 51.0], [157.014694, 101.0], [175.025406, 143.0], [193.035599, 404.0], [204.852707, 55.0], [211.745102, 44.0], [216.784393, 152.0], [220.374207, 49.0], [301.672791, 48.0], [351.057495, 762.0], [645.367004, 57.0], [821.401428, 275.0], [983.455322, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 298.1265 Da; putative annotation: N/A; putative formula: C11H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334542", "EXTRACTSCAN": "13003", "SCANS": "13003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8910200000-dfe85e9b308317f45f7d"}, "peaks": [[55.017502, 63.0], [58.497799, 24.0], [59.012501, 146.0], [69.033203, 37.0], [69.801697, 35.0], [71.012497, 622.0], [73.028099, 463.0], [75.007301, 29.0], [81.033096, 43.0], [83.012497, 225.0], [85.028, 141.0], [85.999397, 51.0], [87.007202, 52.0], [87.043999, 36.0], [89.023102, 99.0], [95.012398, 67.0], [97.028198, 252.0], [99.007698, 174.0], [99.924797, 40.0], [101.023102, 720.0], [101.0299, 35.0], [113.023399, 221.0], [115.038498, 123.0], [116.926804, 33.0], [117.054497, 235.0], [124.637199, 27.0], [125.023201, 89.0], [141.523697, 25.0], [143.0336, 133.0], [161.044601, 999.0], [161.057999, 50.0], [171.123703, 28.0], [175.059998, 86.0], [181.035995, 56.0], [219.086197, 204.0], [251.112701, 174.0], [265.103088, 33.0], [279.108185, 39.0], [293.124115, 72.0], [335.134003, 289.0], [413.113708, 43.0], [413.166504, 477.0], [459.167786, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 964.2594 Da; putative annotation: N/A; putative formula: C54H44O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1139.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B2:scan:662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334543", "EXTRACTSCAN": "13004", "SCANS": "13004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8910000000-0863a85aba8f9de4f3a7"}, "peaks": [[59.014198, 117.0], [69.034897, 76.0], [71.014099, 185.0], [72.993896, 50.0], [73.0299, 305.0], [73.260902, 33.0], [74.1408, 40.0], [75.313797, 33.0], [77.460999, 36.0], [78.959198, 37.0], [83.014297, 53.0], [85.0298, 501.0], [87.009102, 999.0], [95.014297, 70.0], [97.030098, 161.0], [101.025299, 108.0], [103.040901, 121.0], [103.598, 31.0], [113.024902, 848.0], [115.004501, 168.0], [129.020096, 73.0], [131.035706, 134.0], [157.015396, 260.0], [168.614899, 38.0], [173.0466, 325.0], [174.124496, 32.0], [175.025497, 723.0], [217.036804, 324.0], [227.633499, 34.0], [227.782104, 34.0], [259.605103, 36.0], [296.000305, 35.0], [537.113281, 221.0], [597.132874, 56.0], [741.172302, 90.0], [759.187073, 153.0], [866.13739, 37.0], [917.211975, 158.0], [1139.260376, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 46.9268 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:CQ3-ESIneg_01_30841:scan:469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334544", "EXTRACTSCAN": "13005", "SCANS": "13005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0075-9302000000-869b1f0301835f712d04"}, "peaks": [[67.109901, 48.0], [69.034103, 60.0], [71.013603, 747.0], [71.025002, 59.0], [71.083298, 44.0], [71.185204, 60.0], [72.016197, 60.0], [74.427498, 58.0], [74.990501, 632.0], [75.011902, 54.0], [75.316399, 46.0], [79.955101, 71.0], [80.246498, 68.0], [85.027702, 54.0], [85.037697, 102.0], [89.024498, 999.0], [89.111099, 56.0], [89.132599, 44.0], [90.002899, 83.0], [90.027901, 169.0], [90.213997, 44.0], [95.9524, 593.0], [96.960297, 995.0], [98.958099, 91.0], [101.024597, 238.0], [113.026398, 418.0], [113.155602, 64.0], [113.253197, 70.0], [118.983704, 63.0], [119.034698, 517.0], [119.505699, 54.0], [120.037201, 66.0], [131.032898, 106.0], [135.970505, 51.0], [146.027405, 86.0], [161.046005, 59.0], [179.057602, 121.0], [181.059204, 68.0], [181.719604, 63.0], [234.020706, 44.0], [259.138489, 74.0], [281.099304, 55.0], [341.109894, 504.0], [341.237213, 52.0], [341.670288, 43.0], [342.110901, 482.0], [342.648499, 48.0], [343.119812, 52.0], [343.435211, 46.0], [388.038513, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 232.0499 Da; putative annotation: N/A; putative formula: C12H4N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run613:scan:2780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334545", "EXTRACTSCAN": "13006", "SCANS": "13006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072i-7911100000-a6a5641298c9c617b644"}, "peaks": [[59.013199, 541.0], [60.450901, 144.0], [70.945503, 672.0], [71.013298, 671.0], [76.277397, 194.0], [82.292397, 201.0], [89.024101, 949.0], [92.068199, 849.0], [101.0243, 448.0], [109.029198, 163.0], [113.024498, 229.0], [119.034698, 330.0], [128.999207, 790.0], [141.056305, 168.0], [143.034607, 342.0], [145.029099, 221.0], [161.0242, 496.0], [162.032104, 501.0], [177.056198, 240.0], [179.056, 999.0], [220.013199, 217.0], [223.029099, 217.0], [251.410599, 210.0], [357.117188, 587.0], [411.108093, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 352.2101 Da; putative annotation: N/A; putative formula: C19H33N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:10392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334546", "EXTRACTSCAN": "13007", "SCANS": "13007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-3906510000-5e659947a5a3ec601f3a"}, "peaks": [[70.983498, 13.0], [71.009903, 16.0], [71.013397, 192.0], [73.029198, 110.0], [83.013397, 39.0], [85.029198, 129.0], [89.024002, 33.0], [96.613403, 12.0], [97.029503, 14.0], [99.0084, 55.0], [101.017403, 21.0], [101.024002, 351.0], [113.024002, 192.0], [125.024002, 14.0], [126.272797, 13.0], [128.472305, 14.0], [131.023804, 19.0], [131.0345, 319.0], [143.034607, 34.0], [159.029099, 39.0], [161.045105, 299.0], [173.539505, 250.0], [178.956604, 15.0], [215.277206, 17.0], [335.206909, 999.0], [336.210297, 79.0], [443.712097, 15.0], [467.24881, 914.0], [467.325806, 28.0], [468.252289, 89.0], [513.254028, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 131.9827 Da; putative annotation: N/A; putative formula: CHN4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301322_JF_TARA_TREC_SPE_DOM_005_Z00_PPL_2_Neg:scan:172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334547", "EXTRACTSCAN": "13008", "SCANS": "13008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9430000000-1d28302977a42f241583"}, "peaks": [[57.033699, 173.0], [59.012699, 678.0], [63.067902, 88.0], [65.856102, 106.0], [65.860397, 85.0], [71.012703, 780.0], [71.1698, 84.0], [72.991898, 98.0], [73.028397, 273.0], [76.874496, 95.0], [78.917801, 87.0], [80.915703, 317.0], [80.964302, 125.0], [85.028503, 703.0], [87.007698, 999.0], [89.023399, 636.0], [97.028503, 107.0], [99.007698, 247.0], [101.023399, 524.0], [113.023804, 548.0], [119.034599, 110.0], [123.044701, 113.0], [129.018204, 207.0], [131.034195, 460.0], [138.019897, 97.0], [163.074997, 120.0], [167.081894, 80.0], [174.9991, 126.0], [183.587402, 86.0], [191.032303, 197.0], [191.055206, 245.0], [234.998199, 139.0], [235.021103, 523.0], [237.001999, 109.0], [237.089096, 106.0], [237.125305, 216.0], [253.032898, 132.0], [281.112701, 460.0], [281.142303, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 81.9721 Da; putative annotation: N/A; putative formula: C2H-1N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El15644_6:scan:3659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334548", "EXTRACTSCAN": "13009", "SCANS": "13009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2930000000-009f4aca49411fec2ca0"}, "peaks": [[66.0336, 26.0], [70.028702, 63.0], [79.956299, 26.0], [80.964104, 124.0], [82.028702, 57.0], [83.036598, 32.0], [84.044296, 159.0], [93.033302, 23.0], [107.049301, 32.0], [112.9841, 13.0], [115.019798, 10.0], [121.028297, 23.0], [121.990898, 26.0], [124.006203, 123.0], [126.054703, 20.0], [133.052307, 22.0], [134.036407, 28.0], [134.059998, 999.0], [134.088898, 13.0], [135.063599, 59.0], [147.043793, 14.0], [150.022202, 40.0], [160.075897, 12.0], [166.991898, 12.0], [172.075104, 38.0], [190.086304, 72.0], [194.987396, 19.0], [214.993301, 24.0], [232.980804, 12.0], [233.003403, 24.0], [233.154099, 11.0], [234.043304, 447.0], [234.075806, 78.0], [234.102295, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 68.9081 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_K:scan:1392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334549", "EXTRACTSCAN": "13010", "SCANS": "13010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qm-1980000000-890a5d4af9f48cd5e834"}, "peaks": [[63.961899, 238.0], [64.969704, 213.0], [68.994904, 16.0], [87.583298, 15.0], [94.994499, 15.0], [96.959602, 15.0], [112.986099, 15.0], [132.966705, 13.0], [139.993805, 245.0], [141.001801, 776.0], [142.0047, 85.0], [142.996994, 22.0], [146.988007, 13.0], [148.957703, 20.0], [164.074997, 296.0], [167.738602, 19.0], [170.987793, 16.0], [172.622299, 15.0], [178.992706, 21.0], [193.011993, 15.0], [198.059494, 774.0], [198.999405, 20.0], [199.062393, 139.0], [204.989502, 14.0], [206.988098, 18.0], [209.004196, 16.0], [216.989594, 33.0], [217.9814, 22.0], [220.984207, 15.0], [226.994202, 31.0], [228.9888, 179.0], [229.009094, 15.0], [240.106293, 112.0], [241.110397, 18.0], [244.984695, 64.0], [247.000305, 66.0], [248.996902, 200.0], [252.989594, 26.0], [264.991394, 22.0], [266.986786, 76.0], [269.002106, 56.0], [272.979889, 72.0], [284.096191, 999.0], [284.994995, 16.0], [285.099701, 286.0], [292.984802, 29.0], [312.991486, 26.0], [332.977112, 24.0], [352.182709, 25.0], [352.982605, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 480.2745 Da; putative annotation: N/A; putative formula: C28H40N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334550", "EXTRACTSCAN": "13011", "SCANS": "13011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9611001000-a50e10dd2d1deeced67c"}, "peaks": [[59.012901, 999.0], [66.241997, 98.0], [71.012901, 841.0], [73.028702, 237.0], [81.134003, 112.0], [84.345497, 147.0], [85.028603, 266.0], [87.0075, 117.0], [89.023499, 744.0], [89.909203, 144.0], [89.916496, 138.0], [101.023598, 903.0], [103.0392, 128.0], [113.023598, 398.0], [115.6455, 114.0], [117.716499, 125.0], [119.034103, 222.0], [143.034195, 148.0], [149.397507, 113.0], [158.204102, 121.0], [161.045105, 252.0], [163.060806, 195.0], [204.269699, 147.0], [216.238297, 124.0], [217.518295, 141.0], [218.5952, 227.0], [303.511597, 183.0], [356.195312, 133.0], [388.898193, 142.0], [467.265106, 132.0], [613.322571, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 448.285 Da; putative annotation: N/A; putative formula: C27H46O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334551", "EXTRACTSCAN": "13012", "SCANS": "13012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9700100500-99cee04ef0ba2e38fb93"}, "peaks": [[55.6292, 24.0], [56.773201, 22.0], [59.012901, 352.0], [60.623501, 21.0], [66.139397, 26.0], [71.012901, 307.0], [72.992203, 48.0], [73.028503, 82.0], [74.816498, 25.0], [83.013, 52.0], [85.028603, 202.0], [87.007797, 107.0], [89.023499, 112.0], [89.506203, 23.0], [99.007797, 75.0], [99.3834, 24.0], [99.953003, 24.0], [100.987099, 45.0], [101.023598, 408.0], [101.995003, 589.0], [103.002998, 27.0], [113.023697, 131.0], [124.492401, 25.0], [143.034195, 28.0], [161.045105, 59.0], [166.070602, 30.0], [258.84021, 23.0], [334.726288, 26.0], [343.262604, 30.0], [465.286011, 286.0], [467.308105, 27.0], [509.310211, 30.0], [613.665527, 28.0], [649.146423, 25.0], [686.708191, 24.0], [789.392883, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 168.0423 Da; putative annotation: N/A; putative formula: C8H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:3532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334552", "EXTRACTSCAN": "13013", "SCANS": "13013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-5b225ac2ef2f2fac7ebe"}, "peaks": [[53.818298, 15.0], [71.013702, 164.0], [73.029404, 50.0], [85.029297, 52.0], [89.024101, 23.0], [96.959396, 17.0], [99.008499, 28.0], [99.780502, 19.0], [101.024498, 133.0], [109.029503, 43.0], [113.024498, 121.0], [121.029602, 34.0], [122.0373, 999.0], [123.045197, 216.0], [123.844803, 16.0], [137.024399, 51.0], [137.061295, 17.0], [137.250198, 16.0], [143.035095, 19.0], [147.045593, 25.0], [153.019394, 27.0], [159.029999, 32.0], [161.0457, 223.0], [165.055603, 188.0], [177.055603, 65.0], [285.098785, 61.0], [329.087891, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 210.0894 Da; putative annotation: N/A; putative formula: C11H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334553", "EXTRACTSCAN": "13014", "SCANS": "13014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1901000000-bab3d053f662baaf7d4a"}, "peaks": [[65.958298, 11.0], [69.260498, 11.0], [71.0131, 112.0], [73.0289, 31.0], [84.124702, 10.0], [85.028603, 47.0], [87.008003, 29.0], [88.003197, 30.0], [89.023804, 12.0], [101.023598, 101.0], [113.023499, 65.0], [125.146698, 10.0], [157.874298, 10.0], [159.029495, 23.0], [161.044495, 251.0], [162.047806, 12.0], [163.075394, 999.0], [163.0905, 15.0], [164.079102, 47.0], [173.542404, 110.0], [191.585403, 10.0], [204.227402, 10.0], [240.601196, 12.0], [325.128113, 61.0], [371.133606, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 356.1267 Da; putative annotation: N/A; putative formula: C13H20N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:4762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334554", "EXTRACTSCAN": "13015", "SCANS": "13015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-4900050000-ae8a644c4b5baa56cd25"}, "peaks": [[50.515099, 23.0], [51.700001, 21.0], [53.574799, 26.0], [56.5541, 21.0], [59.104198, 28.0], [71.014, 76.0], [71.331596, 21.0], [72.993401, 148.0], [73.0298, 47.0], [75.009201, 24.0], [76.277298, 25.0], [85.0299, 184.0], [85.800697, 23.0], [89.024803, 67.0], [95.014198, 33.0], [99.009102, 43.0], [101.024902, 97.0], [103.004204, 76.0], [113.025002, 363.0], [130.686996, 23.0], [131.035507, 89.0], [133.015106, 39.0], [155.788696, 28.0], [163.025497, 31.0], [166.263, 25.0], [172.636993, 22.0], [175.025604, 98.0], [193.036499, 809.0], [193.089096, 31.0], [253.264496, 25.0], [257.131989, 59.0], [258.135712, 26.0], [267.070312, 26.0], [340.097412, 48.0], [343.121002, 28.0], [353.643707, 25.0], [355.120209, 72.0], [413.065796, 28.0], [545.56427, 28.0], [549.117981, 53.0], [549.164185, 999.0], [549.198792, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylhistidine (delta mass: 67.9849 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_3_3:scan:1537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334555", "EXTRACTSCAN": "13016", "SCANS": "13016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ika-0900000000-c74f6b0c8b264d5c988e"}, "peaks": [[66.033203, 26.0], [72.009903, 21.0], [80.038696, 116.0], [81.045303, 139.0], [110.072403, 999.0], [134.071899, 179.0], [137.037903, 152.0], [147.066406, 177.0], [148.067093, 49.0], [152.083405, 180.0], [154.062698, 685.0], [163.043198, 21.0], [196.073395, 792.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 446.1336 Da; putative annotation: N/A; putative formula: C32H19N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:3265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334556", "EXTRACTSCAN": "13017", "SCANS": "13017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-2519600000-35cafa5afe0e2477322b"}, "peaks": [[50.151402, 49.0], [53.192699, 48.0], [55.7001, 54.0], [69.6502, 59.0], [74.570503, 54.0], [76.514099, 58.0], [91.865997, 75.0], [109.1511, 54.0], [112.984398, 224.0], [115.206596, 61.0], [124.055901, 67.0], [145.064606, 95.0], [166.8311, 66.0], [175.074402, 72.0], [177.091293, 212.0], [203.070496, 108.0], [248.631302, 68.0], [305.460114, 68.0], [323.128387, 158.0], [335.165314, 824.0], [352.123596, 70.0], [379.154388, 378.0], [423.145691, 999.0], [667.230225, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 1340.6011 Da; putative annotation: N/A; putative formula: C103H76N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1489.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_13:scan:2265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334557", "EXTRACTSCAN": "13018", "SCANS": "13018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9710100000-fde6e187f52b36f699d2"}, "peaks": [[57.024101, 124.0], [59.0098, 182.0], [59.012199, 999.0], [59.726002, 111.0], [63.811199, 110.0], [71.012299, 975.0], [72.9916, 192.0], [79.5933, 123.0], [85.028, 421.0], [87.0075, 179.0], [89.023201, 267.0], [95.012604, 212.0], [97.120499, 117.0], [101.023201, 439.0], [108.968399, 138.0], [110.459801, 120.0], [111.007202, 153.0], [113.0233, 616.0], [113.041397, 140.0], [113.059097, 145.0], [115.0383, 136.0], [131.033798, 225.0], [132.727402, 127.0], [138.341003, 145.0], [143.034195, 546.0], [161.044907, 220.0], [205.071793, 281.0], [234.235901, 127.0], [249.604797, 139.0], [276.046814, 127.0], [323.484497, 148.0], [437.22229, 140.0], [468.651489, 152.0], [506.735992, 148.0], [853.941528, 183.0], [913.061523, 160.0], [1417.154419, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 720.37 Da; putative annotation: N/A; putative formula: C35H56N6O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.426000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_19:scan:1621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334558", "EXTRACTSCAN": "13019", "SCANS": "13019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9610000000-c1aaf3977e40f145bbd0"}, "peaks": [[53.361698, 61.0], [57.863499, 64.0], [59.012402, 999.0], [60.996201, 59.0], [68.158997, 68.0], [71.012398, 819.0], [73.028198, 247.0], [83.012604, 104.0], [85.028099, 246.0], [89.023003, 741.0], [97.028, 104.0], [99.436798, 78.0], [101.023201, 664.0], [112.984398, 87.0], [113.023201, 615.0], [119.0336, 317.0], [125.023201, 239.0], [127.039299, 84.0], [143.033905, 176.0], [161.0448, 399.0], [193.556198, 77.0], [204.854706, 68.0], [208.946793, 78.0], [219.501907, 82.0], [221.064896, 137.0], [245.063995, 95.0], [263.075806, 99.0], [429.5625, 78.0], [432.009399, 89.0], [663.908325, 89.0], [695.360107, 89.0], [854.371094, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 532.1932 Da; putative annotation: N/A; putative formula: C24H24N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334559", "EXTRACTSCAN": "13020", "SCANS": "13020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-5900000000-0c01a06b808022ad5c62"}, "peaks": [[52.591702, 113.0], [53.964199, 109.0], [59.012402, 379.0], [59.686401, 125.0], [66.784798, 120.0], [71.012497, 229.0], [72.926102, 132.0], [73.758499, 125.0], [85.028198, 684.0], [89.023102, 141.0], [91.307404, 138.0], [91.801102, 134.0], [95.012299, 141.0], [103.229897, 135.0], [107.379097, 130.0], [110.223999, 132.0], [112.441803, 178.0], [113.023003, 999.0], [115.261597, 133.0], [134.036499, 189.0], [137.579605, 149.0], [142.465897, 166.0], [149.059998, 482.0], [175.024002, 186.0], [183.102097, 985.0], [227.6772, 171.0], [296.697906, 142.0], [325.094513, 191.0], [531.182373, 235.0], [707.217102, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 774.2006 Da; putative annotation: N/A; putative formula: C51H37O2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12c:scan:6326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334560", "EXTRACTSCAN": "13021", "SCANS": "13021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3691001000-1dec2987598eed25f716"}, "peaks": [[84.020103, 12.0], [85.027901, 309.0], [92.1912, 16.0], [111.007202, 123.0], [112.010399, 17.0], [129.017899, 50.0], [133.012604, 15.0], [147.028503, 35.0], [154.997192, 24.0], [173.007904, 80.0], [174.0112, 19.0], [179.0336, 11.0], [191.0186, 319.0], [192.022293, 10.0], [209.029404, 999.0], [300.027405, 130.0], [301.034698, 70.0], [371.061707, 10.0], [609.147217, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 422.2639 Da; putative annotation: N/A; putative formula: C20H42N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:13139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334561", "EXTRACTSCAN": "13022", "SCANS": "13022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9621100000-883b166e64bf86a2fb53"}, "peaks": [[51.877602, 102.0], [53.165798, 96.0], [58.619801, 114.0], [59.0131, 591.0], [59.702599, 98.0], [60.973801, 123.0], [62.205799, 107.0], [71.0131, 501.0], [71.337097, 101.0], [73.026199, 103.0], [73.028603, 169.0], [73.7118, 114.0], [82.352501, 117.0], [83.013397, 183.0], [87.008202, 839.0], [87.592201, 120.0], [89.023903, 862.0], [96.239998, 113.0], [99.3629, 154.0], [101.024101, 724.0], [101.027199, 138.0], [110.658401, 138.0], [112.577003, 142.0], [112.985497, 443.0], [113.024399, 723.0], [124.904099, 127.0], [126.810898, 129.0], [126.886002, 127.0], [161.045395, 198.0], [162.088196, 127.0], [179.056305, 315.0], [229.728897, 137.0], [277.217102, 999.0], [291.232788, 389.0], [317.379211, 146.0], [328.669312, 134.0], [341.109985, 435.0], [342.842896, 139.0], [375.342285, 137.0], [401.736115, 193.0], [410.807098, 148.0], [467.872101, 124.0], [470.982086, 137.0], [501.660309, 131.0], [562.912415, 160.0], [578.004822, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 345.179 Da; putative annotation: N/A; putative formula: C16H27NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F6:scan:900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334562", "EXTRACTSCAN": "13023", "SCANS": "13023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6902300000-ba9b76266ac8e81b0939"}, "peaks": [[55.7206, 103.0], [59.0135, 258.0], [71.013199, 636.0], [73.029099, 290.0], [79.548698, 123.0], [85.029297, 171.0], [89.0242, 274.0], [99.009003, 179.0], [101.024101, 810.0], [113.024803, 464.0], [118.924103, 219.0], [119.306396, 129.0], [158.573502, 130.0], [159.0298, 187.0], [161.045303, 935.0], [193.639496, 109.0], [323.241302, 133.0], [329.917603, 129.0], [331.177612, 352.0], [332.843903, 159.0], [463.218506, 999.0], [469.1987, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 256.4211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000800:scan:2058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334563", "EXTRACTSCAN": "13024", "SCANS": "13024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ka6-4593070000-dbffee5b08d1ef40c2d7"}, "peaks": [[59.012501, 733.0], [60.0158, 28.0], [71.012199, 57.0], [78.957397, 23.0], [89.023003, 181.0], [89.041298, 29.0], [97.714996, 72.0], [101.023201, 595.0], [102.026398, 32.0], [113.022903, 96.0], [115.038803, 78.0], [119.0336, 73.0], [143.034195, 38.0], [152.994705, 134.0], [161.044006, 35.0], [179.054794, 351.0], [213.200806, 29.0], [224.070007, 24.0], [236.104797, 70.0], [255.232498, 212.0], [256.236786, 93.0], [264.241394, 31.0], [271.210785, 90.0], [272.213409, 74.0], [279.232391, 96.0], [280.264313, 36.0], [281.248108, 297.0], [281.268188, 71.0], [282.252991, 122.0], [283.266113, 358.0], [284.267487, 105.0], [293.177795, 256.0], [297.281189, 186.0], [298.283112, 330.0], [303.232391, 32.0], [327.232391, 26.0], [341.108612, 907.0], [430.016296, 22.0], [481.312012, 43.0], [486.802094, 22.0], [522.359314, 30.0], [523.357971, 394.0], [536.50647, 28.0], [537.326721, 84.0], [537.509888, 999.0], [537.55127, 33.0], [597.120422, 29.0], [597.22937, 133.0], [597.305481, 125.0], [597.348816, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 27.8529 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.962000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301378_JF_TREC_SW_SPE_DOM_RSC_LSI_03_PPL_Blank_Neg:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334564", "EXTRACTSCAN": "13025", "SCANS": "13025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-082i-9514000000-1b6d7c1320e436e822fc"}, "peaks": [[57.0336, 241.0], [59.012901, 980.0], [69.0336, 216.0], [71.012802, 615.0], [72.991997, 378.0], [73.028198, 289.0], [75.007797, 197.0], [78.917999, 185.0], [80.915497, 217.0], [80.964302, 201.0], [83.012703, 166.0], [83.049004, 195.0], [85.028397, 528.0], [86.023598, 246.0], [87.007599, 443.0], [89.0233, 428.0], [98.024002, 326.0], [99.0075, 262.0], [99.0439, 193.0], [101.023499, 477.0], [110.023598, 172.0], [110.060097, 173.0], [112.038902, 163.0], [113.023598, 766.0], [121.064796, 179.0], [123.044502, 196.0], [124.039497, 248.0], [125.023201, 187.0], [125.060204, 162.0], [137.059998, 152.0], [147.080093, 169.0], [149.059296, 171.0], [152.071106, 187.0], [161.045303, 278.0], [161.059494, 219.0], [175.075607, 151.0], [224.955093, 183.0], [237.125198, 138.0], [263.10321, 229.0], [263.1362, 233.0], [307.087585, 178.0], [307.129211, 261.0], [323.095886, 219.0], [325.092194, 185.0], [325.139191, 296.0], [347.176208, 147.0], [351.076294, 227.0], [351.118805, 186.0], [369.084808, 417.0], [369.132202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 424.123 Da; putative annotation: N/A; putative formula: C17H20N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:12890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334565", "EXTRACTSCAN": "13026", "SCANS": "13026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nc9-8921400000-f3b6bbfc4b69024bfd7e"}, "peaks": [[45.481201, 486.0], [47.812199, 431.0], [49.187901, 418.0], [59.013901, 691.0], [71.014503, 420.0], [89.024696, 867.0], [101.024902, 988.0], [113.025101, 474.0], [119.0355, 536.0], [161.046097, 999.0], [179.055695, 565.0], [221.066803, 613.0], [241.393295, 431.0], [383.11911, 556.0], [416.095306, 491.0], [432.964111, 429.0], [458.325409, 468.0], [479.563812, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Divaric acid (delta mass: 79.9909 Da; putative annotation: N/A; putative formula: C4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S3_W1:scan:155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334566", "EXTRACTSCAN": "13027", "SCANS": "13027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-0980000000-df3b532dda6344081f21"}, "peaks": [[79.956497, 92.0], [93.034599, 15.0], [107.048103, 16.0], [109.030701, 116.0], [135.005295, 55.0], [137.024002, 426.0], [144.054993, 85.0], [145.032303, 38.0], [147.082306, 77.0], [148.051697, 115.0], [149.058502, 58.0], [157.073898, 119.0], [159.046494, 80.0], [159.084, 80.0], [161.013397, 80.0], [164.011795, 81.0], [171.051407, 41.0], [175.076996, 42.0], [176.998993, 21.0], [177.056, 315.0], [185.061493, 97.0], [186.069397, 86.0], [187.076996, 270.0], [188.046707, 358.0], [189.053406, 43.0], [195.047806, 199.0], [201.059998, 112.0], [202.064697, 236.0], [203.069901, 809.0], [215.033401, 197.0], [216.047394, 46.0], [219.067795, 70.0], [229.050598, 191.0], [231.065002, 999.0], [275.059387, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Harmol Hydrochloride (delta mass: 43.9916 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC4:scan:735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334567", "EXTRACTSCAN": "13028", "SCANS": "13028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-c4f91b44b4df82da1330"}, "peaks": [[91.907303, 17.0], [112.984001, 44.0], [121.028397, 28.0], [146.866394, 56.0], [160.841003, 235.0], [160.854202, 11.0], [162.837997, 232.0], [172.879593, 14.0], [179.144196, 12.0], [180.911697, 11.0], [196.105606, 13.0], [197.073196, 999.0], [197.153793, 64.0], [198.076797, 75.0], [223.134293, 34.0], [240.162506, 11.0], [241.063705, 121.0], [241.144501, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bestatin (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_DEP:scan:2737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334568", "EXTRACTSCAN": "13029", "SCANS": "13029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0903000000-fbd40f11e79697973d07"}, "peaks": [[65.935303, 15.0], [68.255798, 15.0], [72.992599, 39.0], [82.712196, 16.0], [84.703499, 16.0], [89.133797, 16.0], [91.901299, 16.0], [102.9561, 28.0], [114.092201, 212.0], [130.087097, 999.0], [131.050095, 60.0], [133.065399, 92.0], [142.086899, 84.0], [144.102493, 100.0], [159.5448, 19.0], [188.092407, 22.0], [263.175293, 30.0], [307.165894, 647.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-[2-Hydroxy-4-methyl-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]phenoxy]-2-methoxy-3-[3-methyl-1-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxybutyl]benzoic acid (delta mass: 90.0322 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097057_n:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334569", "EXTRACTSCAN": "13030", "SCANS": "13030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9500000000-09594779013f32970b91"}, "peaks": [[55.0172, 19.0], [57.032902, 39.0], [59.012402, 999.0], [69.032898, 19.0], [71.012398, 635.0], [72.991699, 41.0], [73.028, 77.0], [83.012299, 68.0], [85.028099, 203.0], [87.007401, 47.0], [89.023003, 759.0], [95.012497, 79.0], [97.027802, 52.0], [99.007202, 54.0], [101.023102, 588.0], [113.023102, 568.0], [119.0336, 265.0], [125.022903, 44.0], [131.033798, 51.0], [138.031403, 65.0], [139.039001, 21.0], [141.091095, 25.0], [143.033798, 70.0], [143.070404, 51.0], [153.054901, 131.0], [158.089294, 19.0], [161.044693, 51.0], [164.250595, 21.0], [167.033707, 24.0], [179.056, 29.0], [195.757706, 17.0], [202.063202, 44.0], [203.072403, 23.0], [203.091705, 41.0], [217.087204, 23.0], [221.065796, 96.0], [233.082199, 27.0], [291.954315, 20.0], [355.119202, 24.0], [371.112091, 30.0], [373.130188, 66.0], [373.191589, 21.0], [387.146912, 21.0], [401.162506, 66.0], [404.14859, 64.0], [405.153015, 40.0], [419.172485, 130.0], [563.214722, 77.0], [581.22583, 23.0], [743.277405, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 346.2332 Da; putative annotation: N/A; putative formula: C22H34OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.494000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097058_n:scan:1323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334570", "EXTRACTSCAN": "13031", "SCANS": "13031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9535130000-efc30a10a72a0387db92"}, "peaks": [[59.012402, 423.0], [69.029503, 21.0], [69.033096, 344.0], [71.012497, 91.0], [72.9916, 19.0], [73.027802, 47.0], [83.0121, 34.0], [83.048897, 18.0], [85.027802, 29.0], [89.023102, 80.0], [95.048798, 758.0], [96.051903, 52.0], [99.007202, 33.0], [101.023201, 112.0], [109.063904, 20.0], [112.794296, 16.0], [113.022797, 38.0], [113.059303, 24.0], [115.039001, 21.0], [119.049004, 25.0], [121.064598, 426.0], [122.0681, 43.0], [129.091003, 19.0], [131.0336, 27.0], [137.096802, 26.0], [147.080093, 130.0], [157.085907, 103.0], [171.101501, 62.0], [173.082703, 17.0], [173.096405, 57.0], [187.096298, 36.0], [199.112396, 20.0], [201.112503, 43.0], [209.118393, 37.0], [215.128906, 39.0], [245.139206, 34.0], [299.165405, 534.0], [300.167999, 34.0], [327.217987, 19.0], [343.213806, 37.0], [344.216797, 25.0], [345.228394, 999.0], [346.231903, 21.0], [430.771088, 17.0], [438.59201, 16.0], [461.218506, 326.0], [462.221893, 32.0], [593.260986, 781.0], [594.263489, 57.0], [741.674011, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 17.9663 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097005_n:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334571", "EXTRACTSCAN": "13032", "SCANS": "13032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-9841000000-0173ce2bed882b527af1"}, "peaks": [[59.012299, 290.0], [69.033203, 170.0], [71.0121, 509.0], [72.9916, 139.0], [73.027901, 136.0], [75.007103, 462.0], [78.957397, 187.0], [80.922897, 122.0], [85.028198, 271.0], [89.022697, 516.0], [95.0121, 151.0], [96.958702, 999.0], [97.027802, 234.0], [99.007202, 338.0], [101.022797, 268.0], [102.136398, 130.0], [105.017998, 220.0], [113.022903, 503.0], [117.017197, 170.0], [119.033096, 149.0], [123.475998, 136.0], [134.798492, 131.0], [143.033493, 378.0], [149.044693, 173.0], [153.768097, 135.0], [154.904999, 266.0], [161.044907, 438.0], [163.060104, 166.0], [170.997299, 159.0], [176.899094, 253.0], [178.897003, 280.0], [179.055298, 136.0], [184.149704, 148.0], [199.590698, 140.0], [222.893707, 546.0], [232.921204, 168.0], [233.067093, 254.0], [238.880005, 569.0], [245.067093, 459.0], [260.873413, 287.0], [323.100006, 270.0], [359.07431, 459.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 147.0605 Da; putative annotation: N/A; putative formula: C9H10NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "812.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:1970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334572", "EXTRACTSCAN": "13033", "SCANS": "13033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0003002090-92c007418ad80071a036"}, "peaks": [[146.044998, 48.0], [179.055298, 29.0], [308.093994, 41.0], [308.12439, 332.0], [341.107605, 52.0], [503.163391, 29.0], [665.215027, 282.0], [738.953979, 40.0], [809.731689, 24.0], [812.175598, 20.0], [812.281921, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 126.0318 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096893_n:scan:152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334573", "EXTRACTSCAN": "13034", "SCANS": "13034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7904000000-4a34e12009f97e8c0ab5"}, "peaks": [[51.662899, 55.0], [55.196201, 61.0], [59.012199, 254.0], [71.003502, 53.0], [71.012199, 296.0], [72.877296, 55.0], [72.991501, 95.0], [73.028, 138.0], [85.027802, 181.0], [87.007202, 250.0], [89.022797, 259.0], [93.358902, 69.0], [95.012299, 64.0], [97.027802, 87.0], [99.007202, 121.0], [99.043602, 169.0], [101.022797, 299.0], [103.918503, 83.0], [113.022903, 285.0], [119.033897, 97.0], [125.023399, 75.0], [129.018097, 72.0], [131.033798, 189.0], [137.023605, 77.0], [139.038193, 101.0], [141.017807, 86.0], [141.054092, 96.0], [143.033707, 277.0], [144.872101, 115.0], [148.985504, 88.0], [161.044403, 141.0], [167.034195, 98.0], [169.016602, 71.0], [174.9543, 129.0], [185.044998, 75.0], [197.093002, 112.0], [250.956299, 71.0], [276.937195, 77.0], [278.951111, 109.0], [304.931305, 181.0], [305.088013, 999.0], [305.123108, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 41.4283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S026:scan:12007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334574", "EXTRACTSCAN": "13035", "SCANS": "13035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0910000000-e3e3f439c9c7db8c023c"}, "peaks": [[107.050102, 206.0], [108.049301, 75.0], [111.044403, 38.0], [118.032303, 87.0], [120.021004, 191.0], [120.046303, 200.0], [121.030098, 100.0], [122.055, 68.0], [132.047302, 278.0], [134.036804, 151.0], [146.024796, 151.0], [147.031998, 88.0], [148.041504, 244.0], [149.045502, 124.0], [162.054001, 88.0], [163.5616, 39.0], [164.072906, 999.0], [165.074997, 116.0], [183.0896, 59.0], [199.094101, 102.0], [201.074799, 52.0], [201.113403, 169.0], [202.015198, 67.0], [203.128204, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 139.9192 Da; putative annotation: N/A; putative formula: H2N2O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_4_NEG_C18:scan:5321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334575", "EXTRACTSCAN": "13036", "SCANS": "13036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-c616e6764b69589f1926"}, "peaks": [[51.0812, 10.0], [51.5784, 10.0], [52.628502, 12.0], [71.050003, 181.0], [76.576401, 11.0], [99.925797, 21.0], [116.928497, 392.0], [117.055603, 999.0], [117.065498, 19.0], [131.475906, 11.0], [156.895203, 28.0], [157.0354, 33.0], [255.073303, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 342.1177 Da; putative annotation: N/A; putative formula: C13H18N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334576", "EXTRACTSCAN": "13037", "SCANS": "13037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9310000000-76506b71cadf979e6f4b"}, "peaks": [[51.6852, 155.0], [59.013599, 999.0], [71.013802, 963.0], [72.993103, 978.0], [75.008904, 289.0], [82.165398, 176.0], [85.0299, 648.0], [103.004799, 292.0], [113.025398, 356.0], [173.621796, 193.0], [193.036194, 855.0], [193.659393, 163.0], [253.186005, 198.0], [256.81601, 169.0], [289.600708, 183.0], [334.727692, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 283.0376 Da; putative annotation: N/A; putative formula: C9H9N5O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334577", "EXTRACTSCAN": "13038", "SCANS": "13038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9200000000-0a3c9d09b595b34e0e6a"}, "peaks": [[54.8092, 66.0], [56.062599, 55.0], [56.2724, 63.0], [59.013699, 358.0], [71.013802, 376.0], [71.841202, 63.0], [72.790901, 59.0], [72.993202, 423.0], [84.438103, 75.0], [85.0299, 301.0], [91.996201, 92.0], [96.935097, 64.0], [96.960701, 999.0], [103.656303, 83.0], [110.025703, 73.0], [113.025497, 93.0], [122.895699, 77.0], [148.910995, 122.0], [193.036194, 316.0], [254.982605, 92.0], [396.116486, 106.0], [422.193695, 80.0], [476.070496, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 220.0589 Da; putative annotation: N/A; putative formula: C11H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:5687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334578", "EXTRACTSCAN": "13039", "SCANS": "13039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1921000000-fb51d08e899d92170afe"}, "peaks": [[59.009998, 32.0], [71.006203, 76.0], [73.0289, 76.0], [83.011902, 32.0], [84.016296, 32.0], [85.029297, 38.0], [89.023903, 114.0], [97.033203, 38.0], [101.021599, 289.0], [101.4487, 32.0], [107.034203, 76.0], [113.021797, 189.0], [113.418098, 32.0], [115.040298, 38.0], [118.669701, 32.0], [119.031303, 151.0], [123.711601, 32.0], [125.017097, 38.0], [126.992302, 32.0], [142.5961, 32.0], [143.027695, 151.0], [149.041199, 38.0], [159.025803, 38.0], [160.542892, 32.0], [161.045502, 763.0], [162.020706, 32.0], [162.710205, 32.0], [163.445999, 32.0], [166.710693, 32.0], [179.050705, 999.0], [184.053604, 32.0], [184.221497, 32.0], [187.690308, 32.0], [189.827698, 32.0], [196.0569, 32.0], [198.031601, 32.0], [221.064896, 263.0], [229.017105, 32.0], [232.985794, 32.0], [239.020096, 32.0], [263.075897, 216.0], [281.090515, 189.0], [314.963715, 76.0], [341.105103, 234.0], [383.073914, 32.0], [387.097595, 38.0], [392.948395, 114.0], [426.866913, 32.0], [517.196228, 38.0], [561.151001, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 170.013 Da; putative annotation: N/A; putative formula: C7H7O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:2802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334579", "EXTRACTSCAN": "13040", "SCANS": "13040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-6902030000-1d9170b970d42ad0dd7e"}, "peaks": [[52.644001, 90.0], [55.925701, 102.0], [57.043098, 123.0], [59.013302, 159.0], [61.639702, 144.0], [64.872398, 119.0], [71.013397, 351.0], [85.029099, 151.0], [89.024101, 480.0], [91.018997, 140.0], [93.034401, 162.0], [101.024399, 244.0], [107.848198, 109.0], [113.0243, 182.0], [119.034698, 245.0], [121.300797, 116.0], [125.0243, 216.0], [128.790497, 118.0], [137.0242, 216.0], [143.035294, 178.0], [151.0401, 953.0], [153.667801, 120.0], [179.055298, 226.0], [200.683395, 117.0], [221.065903, 168.0], [323.097412, 659.0], [359.075287, 202.0], [462.776611, 147.0], [511.122589, 999.0], [511.379486, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 298.142 Da; putative annotation: N/A; putative formula: C15H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:2685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334580", "EXTRACTSCAN": "13041", "SCANS": "13041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-41ab2d64b6fa479a96d4"}, "peaks": [[74.6129, 16.0], [79.073799, 14.0], [81.035103, 58.0], [82.030197, 336.0], [82.954498, 20.0], [84.045898, 21.0], [85.030098, 70.0], [92.051498, 24.0], [94.030502, 101.0], [108.0392, 30.0], [108.0466, 862.0], [109.031197, 18.0], [110.0261, 22.0], [110.062599, 18.0], [111.009399, 18.0], [112.041603, 254.0], [114.057098, 16.0], [124.0411, 68.0], [126.056702, 33.0], [134.2164, 15.0], [136.040298, 999.0], [167.641098, 15.0], [187.684204, 15.0], [198.0392, 228.0], [206.996201, 23.0], [277.809814, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-METHOXY-3-INDOLEACETIC ACID (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:43_b1t4_wt:scan:3202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334581", "EXTRACTSCAN": "13042", "SCANS": "13042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-dbeb27f0648aa1d81133"}, "peaks": [[77.000298, 13.0], [86.416901, 13.0], [88.545502, 17.0], [99.264999, 16.0], [171.068207, 66.0], [172.076401, 30.0], [186.055603, 334.0], [186.092102, 90.0], [199.063507, 999.0], [200.071503, 18.0], [214.087006, 191.0], [218.081604, 39.0], [258.078094, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SACCHARIC ACID (delta mass: 172.0734 Da; putative annotation: N/A; putative formula: C8H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334582", "EXTRACTSCAN": "13043", "SCANS": "13043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9301000000-d3d1da3c1db2726ad764"}, "peaks": [[54.510101, 32.0], [57.033298, 117.0], [57.0453, 30.0], [59.0126, 57.0], [71.012398, 45.0], [83.012703, 39.0], [84.0205, 64.0], [85.028198, 999.0], [85.033401, 57.0], [85.064598, 107.0], [86.031601, 45.0], [96.800003, 32.0], [113.059303, 47.0], [114.849998, 37.0], [129.018204, 99.0], [147.0289, 98.0], [160.378601, 32.0], [191.018997, 268.0], [196.944199, 35.0], [209.029907, 85.0], [285.342712, 38.0], [352.843201, 37.0], [360.839996, 37.0], [361.188202, 39.0], [381.104706, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 72.0722 Da; putative annotation: N/A; putative formula: C3H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334583", "EXTRACTSCAN": "13044", "SCANS": "13044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-6940000000-9688c07a3df80a057a0e"}, "peaks": [[59.0172, 636.0], [71.017799, 498.0], [73.0364, 135.0], [85.032799, 436.0], [87.055603, 221.0], [87.061203, 74.0], [89.031998, 223.0], [101.024803, 634.0], [113.0252, 251.0], [124.054298, 263.0], [125.065498, 661.0], [161.042496, 300.0], [189.133499, 759.0], [207.132507, 113.0], [223.0914, 118.0], [251.126907, 999.0], [251.147095, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 222.1092 Da; putative annotation: N/A; putative formula: C13H20O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334584", "EXTRACTSCAN": "13045", "SCANS": "13045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-4977000000-4a8b39a0a01dd1607461"}, "peaks": [[59.014702, 25.0], [71.014198, 121.0], [73.032402, 109.0], [83.019302, 58.0], [85.030998, 294.0], [89.024902, 361.0], [101.024902, 417.0], [113.024803, 271.0], [131.037399, 292.0], [133.065308, 74.0], [149.046295, 195.0], [159.030899, 121.0], [161.045303, 485.0], [193.056305, 177.0], [221.102997, 662.0], [249.059906, 201.0], [251.105698, 51.0], [251.119095, 781.0], [383.142303, 468.0], [383.165405, 999.0], [383.20401, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 137.1257 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC2_neg:scan:2560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334585", "EXTRACTSCAN": "13046", "SCANS": "13046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-6901000000-089b5f1466c65c0fe73d"}, "peaks": [[83.050797, 138.0], [93.034599, 999.0], [99.046997, 102.0], [108.082199, 111.0], [110.0952, 152.0], [111.044502, 472.0], [137.024796, 365.0], [155.035004, 339.0], [173.045197, 224.0], [174.053802, 97.0], [310.167206, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 536.1527 Da; putative annotation: N/A; putative formula: C20H33N4O7PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep1:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334586", "EXTRACTSCAN": "13047", "SCANS": "13047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-8921003000-898add846116de24c4be"}, "peaks": [[58.9175, 61.0], [59.012901, 139.0], [62.0732, 69.0], [64.180199, 76.0], [64.982498, 64.0], [70.2267, 65.0], [71.013, 143.0], [72.992104, 80.0], [76.9673, 58.0], [78.918198, 101.0], [78.958199, 148.0], [79.973602, 64.0], [80.916, 65.0], [83.582703, 67.0], [84.737198, 61.0], [85.028603, 116.0], [87.007896, 129.0], [88.1679, 68.0], [89.023499, 263.0], [95.654404, 64.0], [96.959198, 481.0], [101.023697, 362.0], [104.219002, 64.0], [110.974899, 368.0], [113.023697, 352.0], [117.162804, 76.0], [117.204903, 73.0], [119.034302, 86.0], [125.023804, 84.0], [126.904297, 323.0], [143.034393, 137.0], [161.045105, 229.0], [179.055603, 198.0], [193.071304, 291.0], [201.289993, 74.0], [206.287003, 80.0], [219.3806, 137.0], [219.392395, 180.0], [221.066299, 130.0], [249.064804, 77.0], [276.624512, 73.0], [291.300598, 74.0], [303.3703, 273.0], [355.125397, 282.0], [445.071808, 75.0], [517.178101, 118.0], [555.759277, 76.0], [679.230591, 999.0], [696.112671, 70.0], [715.20752, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 670.3721 Da; putative annotation: N/A; putative formula: C33H51N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334587", "EXTRACTSCAN": "13048", "SCANS": "13048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-8906000030-61d7ceaa6b7fdaa5420b"}, "peaks": [[71.012802, 396.0], [72.992104, 311.0], [75.007896, 311.0], [82.267097, 59.0], [85.028603, 475.0], [85.087097, 57.0], [87.007896, 104.0], [87.370499, 49.0], [87.426498, 52.0], [88.1036, 48.0], [88.897797, 55.0], [89.023399, 100.0], [95.013199, 80.0], [99.008003, 151.0], [101.023499, 78.0], [103.002998, 142.0], [113.023697, 999.0], [117.018402, 60.0], [131.034302, 74.0], [143.5233, 52.0], [145.911499, 55.0], [175.024399, 252.0], [193.035095, 655.0], [235.045898, 88.0], [297.30249, 61.0], [303.352295, 224.0], [303.374298, 486.0], [315.300415, 62.0], [351.056793, 936.0], [483.405212, 61.0], [529.446777, 61.0], [604.81073, 74.0], [788.581177, 72.0], [863.406921, 967.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 136.0523 Da; putative annotation: (3,4-Dihydroxyphenyl)ethanol; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334588", "EXTRACTSCAN": "13049", "SCANS": "13049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-1901000000-e95ff89a0d81b4eec280"}, "peaks": [[59.0126, 119.0], [62.418999, 12.0], [70.459602, 28.0], [70.462799, 21.0], [71.012604, 20.0], [81.033203, 23.0], [85.028503, 13.0], [91.053596, 14.0], [93.033699, 27.0], [95.049004, 39.0], [96.958702, 66.0], [97.064697, 16.0], [99.0802, 19.0], [107.048798, 13.0], [109.028099, 94.0], [121.027702, 67.0], [122.035698, 98.0], [123.007004, 18.0], [123.043701, 999.0], [125.022697, 16.0], [137.023193, 19.0], [143.070007, 23.0], [151.038696, 193.0], [152.046707, 70.0], [152.209198, 13.0], [153.018005, 53.0], [153.054306, 893.0], [185.434402, 13.0], [187.039398, 16.0], [199.546707, 16.0], [217.087494, 22.0], [243.1595, 54.0], [245.139404, 115.0], [261.114502, 14.0], [305.032013, 34.0], [305.067505, 149.0], [305.102203, 76.0], [305.1586, 222.0], [305.194702, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 260.09 Da; putative annotation: Securiterpenoside; putative formula: C11H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334589", "EXTRACTSCAN": "13050", "SCANS": "13050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-4921000000-65066d9f77dbc0d6d88c"}, "peaks": [[59.012798, 286.0], [61.9874, 46.0], [66.342499, 47.0], [71.012802, 552.0], [73.028397, 178.0], [85.028397, 142.0], [89.023201, 301.0], [97.028397, 76.0], [99.007401, 68.0], [101.023399, 721.0], [101.716904, 46.0], [109.028397, 98.0], [113.023102, 283.0], [113.105598, 44.0], [113.528397, 48.0], [114.055199, 277.0], [125.023598, 216.0], [125.032898, 50.0], [127.050301, 82.0], [128.034195, 122.0], [139.038803, 81.0], [143.034195, 98.0], [159.028198, 54.0], [161.044693, 999.0], [163.060196, 98.0], [167.033798, 120.0], [179.034698, 56.0], [180.065506, 137.0], [203.898804, 44.0], [209.128998, 64.0], [211.1073, 95.0], [215.102295, 65.0], [258.146088, 89.0], [259.128693, 62.0], [287.077606, 714.0], [306.146515, 165.0], [307.129913, 543.0], [328.612793, 43.0], [331.172211, 44.0], [421.209106, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 102.0318 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:010_QC:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334590", "EXTRACTSCAN": "13051", "SCANS": "13051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9610000000-a94dd0506f565b748158"}, "peaks": [[52.209702, 13.0], [53.083199, 14.0], [53.8582, 13.0], [54.209999, 14.0], [59.013699, 696.0], [60.332401, 16.0], [60.701801, 14.0], [71.013901, 522.0], [72.993103, 35.0], [73.029503, 96.0], [83.013901, 44.0], [85.029503, 71.0], [87.008698, 64.0], [89.024498, 999.0], [91.0401, 102.0], [91.243797, 14.0], [95.013901, 20.0], [99.008904, 23.0], [101.024399, 761.0], [113.024498, 352.0], [119.035004, 465.0], [129.019608, 19.0], [131.035095, 43.0], [139.758606, 15.0], [143.035202, 87.0], [149.045502, 27.0], [161.045395, 139.0], [171.793304, 15.0], [179.056198, 109.0], [195.051102, 92.0], [214.582901, 30.0], [220.126495, 19.0], [253.093002, 275.0], [253.217804, 21.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 208.0944 Da; putative annotation: L-Carnosine - 40.0 eV; putative formula: C9H12N4O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:4092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334591", "EXTRACTSCAN": "13052", "SCANS": "13052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l70-9512000000-1b28479ad7e80daa040a"}, "peaks": [[55.0182, 89.0], [57.033798, 67.0], [58.005199, 51.0], [59.013199, 260.0], [60.425499, 15.0], [62.6409, 15.0], [67.548103, 15.0], [69.043701, 15.0], [69.3591, 18.0], [71.013397, 999.0], [72.992798, 96.0], [73.028999, 264.0], [75.008202, 24.0], [79.956802, 22.0], [83.013496, 178.0], [85.029198, 455.0], [87.008499, 76.0], [89.024101, 220.0], [95.013603, 64.0], [97.029404, 29.0], [99.008698, 136.0], [101.024399, 837.0], [111.009399, 23.0], [113.024498, 297.0], [119.034897, 77.0], [125.023903, 33.0], [129.2556, 18.0], [143.035202, 70.0], [159.030106, 83.0], [159.275803, 18.0], [161.045395, 333.0], [166.054001, 84.0], [167.057602, 33.0], [179.056198, 30.0], [207.087204, 487.0], [237.317093, 17.0], [245.065399, 20.0], [301.475189, 22.0], [369.140198, 786.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 143.0368 Da; putative annotation: 1,5-Isoquinolinediol; putative formula: C9H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334592", "EXTRACTSCAN": "13053", "SCANS": "13053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-2900000000-b6fb6134ba8abcc8a633"}, "peaks": [[55.017502, 18.0], [57.033298, 20.0], [59.012501, 307.0], [71.012497, 97.0], [72.991699, 15.0], [73.028099, 120.0], [83.012497, 49.0], [85.028099, 173.0], [87.007301, 14.0], [89.023003, 14.0], [95.012398, 10.0], [99.007301, 68.0], [101.023003, 557.0], [113.023003, 77.0], [116.049202, 929.0], [143.033905, 13.0], [160.039307, 999.0], [161.044098, 40.0], [193.070908, 220.0], [336.108612, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 162.0572 Da; putative annotation: PARAXANTHINE; putative formula: C7H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:6098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334593", "EXTRACTSCAN": "13054", "SCANS": "13054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9802030000-ffae39422dea7de4b245"}, "peaks": [[57.033199, 58.0], [59.011398, 174.0], [60.239799, 50.0], [66.820801, 50.0], [67.019699, 116.0], [71.012299, 116.0], [73.025398, 50.0], [78.9562, 58.0], [83.0131, 58.0], [85.030502, 232.0], [86.753601, 50.0], [87.006401, 788.0], [88.313004, 50.0], [88.560204, 50.0], [88.757301, 50.0], [89.021004, 370.0], [89.746498, 50.0], [96.9636, 50.0], [99.043503, 50.0], [101.019798, 174.0], [111.010201, 345.0], [113.022598, 116.0], [113.610603, 50.0], [115.2145, 50.0], [119.031998, 290.0], [120.083, 50.0], [129.018494, 58.0], [142.618195, 50.0], [143.028, 174.0], [149.041397, 58.0], [151.034897, 50.0], [155.795593, 50.0], [160.553497, 50.0], [161.045395, 232.0], [167.286194, 50.0], [179.0522, 411.0], [203.057999, 58.0], [221.067795, 116.0], [263.082794, 58.0], [305.067596, 58.0], [323.095612, 290.0], [328.480896, 58.0], [341.111389, 116.0], [383.085205, 58.0], [394.044189, 50.0], [424.862396, 50.0], [441.203796, 50.0], [448.915314, 50.0], [462.100494, 50.0], [503.157288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 457.2167 Da; putative annotation: N/A; putative formula: C21H36N3O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_14_Top10_posneg:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334594", "EXTRACTSCAN": "13055", "SCANS": "13055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-1900000000-8ce7bed9e462c131b639"}, "peaks": [[60.008099, 104.0], [60.0084, 203.0], [60.008598, 304.0], [60.008801, 289.0], [60.008999, 181.0], [60.0093, 81.0], [93.0336, 62.0], [93.033997, 125.0], [93.0345, 189.0], [93.034897, 183.0], [93.035301, 116.0], [93.035698, 53.0], [111.997704, 156.0], [111.998199, 289.0], [111.998802, 412.0], [111.999397, 360.0], [111.999901, 219.0], [112.000504, 90.0], [116.045197, 105.0], [116.045799, 213.0], [116.046303, 327.0], [116.046898, 321.0], [116.047501, 205.0], [116.048103, 97.0], [137.023605, 81.0], [137.024307, 118.0], [137.025101, 107.0], [137.025803, 66.0], [142.059402, 74.0], [142.060196, 259.0], [142.061005, 562.0], [142.061798, 888.0], [142.062607, 930.0], [142.0634, 616.0], [142.064194, 310.0], [142.065002, 89.0], [170.061401, 133.0], [170.0625, 414.0], [170.063507, 735.0], [170.064606, 999.0], [170.065598, 824.0], [170.066696, 493.0], [170.067703, 185.0], [170.068802, 50.0], [313.127686, 56.0], [313.130402, 128.0], [313.132996, 207.0], [313.135712, 231.0], [313.138306, 161.0], [313.1409, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 87.0323 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_12_st2a_Amb_0h_5ul_ddms2:scan:2623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334595", "EXTRACTSCAN": "13056", "SCANS": "13056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-f5996661c40fb6bdcbf9"}, "peaks": [[131.036896, 31.0], [132.044693, 263.0], [148.039703, 27.0], [158.024094, 59.0], [160.039703, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 143.9849 Da; putative annotation: N/A; putative formula: C8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_31_st2a_FR_1h_5ul_ddms2:scan:3539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334596", "EXTRACTSCAN": "13057", "SCANS": "13057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-4910000000-6c0c5d1a729451fa4901"}, "peaks": [[55.183102, 59.0], [56.206402, 64.0], [57.087002, 65.0], [59.012699, 924.0], [59.936699, 49.0], [60.016102, 181.0], [71.012703, 504.0], [85.028198, 56.0], [85.218697, 57.0], [87.383904, 55.0], [89.0233, 308.0], [90.026604, 124.0], [91.0541, 137.0], [101.023201, 169.0], [105.033501, 75.0], [107.049103, 250.0], [113.023102, 77.0], [113.157204, 52.0], [114.026497, 69.0], [115.021301, 57.0], [115.672897, 72.0], [116.049301, 143.0], [117.052803, 134.0], [119.033798, 75.0], [123.043999, 123.0], [123.471901, 58.0], [131.081696, 53.0], [133.028198, 75.0], [134.036194, 661.0], [135.044006, 795.0], [145.147202, 70.0], [152.101395, 65.0], [157.321701, 56.0], [160.039307, 200.0], [161.042694, 343.0], [162.031006, 72.0], [163.039001, 999.0], [183.1754, 56.0], [203.053406, 140.0], [207.028793, 311.0], [212.483795, 60.0], [217.259506, 152.0], [218.263504, 71.0], [259.95459, 58.0], [263.075012, 191.0], [295.44751, 61.0], [303.465912, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 221.0903 Da; putative annotation: N/A; putative formula: C8H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF59_NEG:scan:1759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334597", "EXTRACTSCAN": "13058", "SCANS": "13058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-04a80c80f17a11cd8195"}, "peaks": [[72.275497, 31.0], [74.024101, 238.0], [77.884201, 32.0], [78.572403, 29.0], [84.0448, 55.0], [85.036598, 29.0], [86.322197, 32.0], [91.785896, 29.0], [98.024101, 61.0], [104.034401, 42.0], [116.0345, 145.0], [144.377502, 30.0], [146.038498, 55.0], [146.044998, 999.0], [152.757706, 31.0], [165.539398, 28.0], [165.707306, 29.0], [226.763702, 31.0], [266.164795, 28.0], [282.003693, 71.0], [335.738403, 32.0], [367.103394, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybenzaldehyde (delta mass: 25.989 Da; putative annotation: N/A; putative formula: H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "147.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334598", "EXTRACTSCAN": "13059", "SCANS": "13059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9100000000-ed062df612cebe058274"}, "peaks": [[28.7027, 90.0], [41.332001, 18.0], [41.998501, 999.0], [42.008499, 18.0], [42.050999, 20.0], [42.097801, 36.0], [42.199699, 38.0], [42.211498, 18.0], [42.257801, 40.0], [42.509602, 42.0], [42.695499, 18.0], [43.001202, 200.0], [43.1605, 20.0], [43.517399, 18.0], [43.903999, 18.0], [45.410099, 18.0], [45.4314, 18.0], [45.57, 18.0], [46.237099, 18.0], [49.009399, 18.0], [49.508499, 18.0], [49.6866, 18.0], [49.744598, 18.0], [49.802502, 18.0], [49.9828, 24.0], [50.0028, 525.0], [51.060699, 18.0], [51.481701, 18.0], [53.110401, 18.0], [53.212898, 18.0], [53.276402, 18.0], [53.290199, 18.0], [54.943501, 18.0], [65.014397, 238.0], [68.017601, 112.0], [68.254501, 34.0], [68.307098, 36.0], [74.324203, 20.0], [79.283699, 22.0], [91.031799, 96.0], [92.014702, 186.0], [92.032898, 148.0], [93.008797, 88.0], [94.011803, 150.0], [107.013199, 244.0], [119.0252, 352.0], [119.538399, 30.0], [121.030098, 76.0], [146.035202, 28.0], [146.964005, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 283.9954 Da; putative annotation: N/A; putative formula: C14H4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:7847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334599", "EXTRACTSCAN": "13060", "SCANS": "13060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-5923000000-ee7df17d1a3caf3c42bf"}, "peaks": [[50.144501, 61.0], [51.258499, 57.0], [59.0131, 291.0], [60.211899, 69.0], [63.114201, 63.0], [63.4431, 59.0], [66.959702, 70.0], [70.402199, 60.0], [71.013199, 333.0], [78.074501, 70.0], [78.597, 67.0], [82.355202, 61.0], [86.837799, 66.0], [89.024002, 495.0], [95.013397, 109.0], [98.818497, 74.0], [100.095703, 75.0], [101.0242, 173.0], [101.0606, 99.0], [109.029404, 69.0], [113.0243, 214.0], [119.034897, 117.0], [123.008698, 82.0], [125.0243, 484.0], [134.047394, 179.0], [144.188202, 94.0], [150.213699, 71.0], [151.003006, 101.0], [161.0457, 98.0], [166.998901, 140.0], [169.014099, 957.0], [170.017807, 123.0], [179.055801, 130.0], [183.029907, 147.0], [201.728699, 78.0], [236.758698, 74.0], [241.495895, 83.0], [247.025894, 86.0], [273.003998, 132.0], [299.991608, 299.0], [300.998993, 999.0], [313.079803, 73.0], [315.22641, 69.0], [335.040497, 105.0], [356.874207, 82.0], [416.879486, 85.0], [463.052002, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 746.2044 Da; putative annotation: N/A; putative formula: C42H31N6O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1169.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_94LM_GW-7986-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run205:scan:1975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334600", "EXTRACTSCAN": "13061", "SCANS": "13061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0910483000-025ac16abea1fc6b3ebf"}, "peaks": [[109.029503, 75.0], [111.045097, 248.0], [113.024399, 23.0], [121.029503, 26.0], [123.045197, 229.0], [127.0401, 12.0], [137.024399, 121.0], [143.035004, 10.0], [155.035004, 267.0], [161.045593, 76.0], [173.045593, 11.0], [202.078796, 14.0], [267.087494, 12.0], [285.097992, 48.0], [299.077209, 75.0], [317.087799, 43.0], [405.118896, 131.0], [423.129486, 299.0], [449.108795, 59.0], [455.119385, 32.0], [543.150208, 13.0], [561.160278, 999.0], [607.165771, 462.0], [699.191772, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 296.0688 Da; putative annotation: N/A; putative formula: C17H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:6228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334601", "EXTRACTSCAN": "13062", "SCANS": "13062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-6902000000-54a57150cf97108c0c6f"}, "peaks": [[59.012699, 284.0], [61.987202, 164.0], [71.012802, 999.0], [73.028297, 314.0], [73.4869, 79.0], [74.024101, 83.0], [82.319702, 77.0], [85.028297, 318.0], [87.0075, 162.0], [89.0233, 479.0], [101.0233, 629.0], [113.023003, 242.0], [116.202904, 93.0], [116.926697, 107.0], [121.028603, 430.0], [128.033997, 318.0], [130.086502, 181.0], [131.034195, 552.0], [153.054993, 437.0], [163.087204, 140.0], [188.047195, 512.0], [189.055099, 756.0], [203.070908, 268.0], [300.19519, 86.0], [326.071991, 107.0], [341.1026, 548.0], [372.677185, 92.0], [379.721588, 92.0], [385.212097, 101.0], [406.154999, 93.0], [415.220703, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 57.9288 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334602", "EXTRACTSCAN": "13063", "SCANS": "13063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1930000000-87bdadf1c0515bb08e98"}, "peaks": [[59.013, 21.0], [71.0131, 20.0], [72.992302, 25.0], [75.007698, 51.0], [78.958, 86.0], [87.007896, 12.0], [89.023399, 211.0], [91.028099, 23.0], [92.959297, 14.0], [94.924004, 63.0], [99.008003, 20.0], [101.023499, 21.0], [129.0186, 80.0], [132.954102, 69.0], [133.013504, 33.0], [144.9543, 33.0], [159.028397, 11.0], [160.932098, 18.0], [162.947495, 440.0], [162.964401, 80.0], [163.024597, 20.0], [169.011505, 15.0], [177.040207, 20.0], [179.055405, 45.0], [180.921402, 102.0], [180.944305, 11.0], [180.957901, 554.0], [184.944, 13.0], [186.9646, 42.0], [190.941803, 17.0], [195.050507, 999.0], [195.072006, 12.0], [206.936996, 27.0], [206.981995, 12.0], [208.953094, 91.0], [214.985901, 18.0], [216.8703, 12.0], [217.002197, 16.0], [224.946899, 16.0], [226.963806, 12.0], [232.997498, 23.0], [234.881607, 35.0], [234.985901, 90.0], [235.013596, 40.0], [252.080505, 13.0], [252.945099, 24.0], [252.979202, 406.0], [253.003403, 18.0], [253.054199, 11.0], [253.080795, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 512.216 Da; putative annotation: N/A; putative formula: C27H32N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334603", "EXTRACTSCAN": "13064", "SCANS": "13064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-5910102000-cec2fa431533f10c4a2b"}, "peaks": [[52.831799, 168.0], [59.012901, 401.0], [71.012703, 309.0], [87.008102, 258.0], [89.023399, 512.0], [100.773201, 192.0], [101.023201, 323.0], [113.0233, 523.0], [128.034302, 999.0], [131.033295, 303.0], [139.005295, 193.0], [221.517105, 281.0], [239.0634, 202.0], [428.380188, 214.0], [499.208008, 279.0], [661.258118, 838.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 828.6549 Da; putative annotation: N/A; putative formula: C55H89O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334604", "EXTRACTSCAN": "13065", "SCANS": "13065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0irs-6913130100-bb133bd5a6ba087d82ea"}, "peaks": [[69.034698, 57.0], [71.013901, 631.0], [72.993202, 49.0], [73.029602, 152.0], [75.008904, 12.0], [78.581596, 11.0], [81.034599, 14.0], [83.014, 134.0], [85.029602, 169.0], [87.008904, 78.0], [89.024597, 202.0], [95.014, 61.0], [97.029602, 172.0], [99.009003, 34.0], [101.024498, 503.0], [111.008797, 15.0], [113.024498, 193.0], [115.039902, 28.0], [119.035004, 76.0], [125.024597, 59.0], [131.035294, 29.0], [143.035004, 98.0], [159.030106, 12.0], [161.012405, 14.0], [161.045502, 999.0], [162.049301, 14.0], [179.050598, 367.0], [221.046097, 253.0], [263.040009, 105.0], [281.048309, 91.0], [323.054688, 16.0], [341.062286, 214.0], [365.059296, 14.0], [383.066498, 552.0], [384.070892, 18.0], [425.070587, 152.0], [443.079712, 40.0], [485.08371, 77.0], [503.090302, 30.0], [527.088074, 13.0], [545.093201, 787.0], [546.09668, 40.0], [587.102722, 85.0], [605.107422, 16.0], [647.120422, 27.0], [707.136475, 284.0], [708.133423, 14.0], [749.148499, 26.0], [869.174622, 123.0], [870.175476, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:2637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334605", "EXTRACTSCAN": "13066", "SCANS": "13066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9500000000-92a9df0b16f196ff22c0"}, "peaks": [[55.0182, 66.0], [57.033798, 118.0], [58.5853, 58.0], [59.0131, 253.0], [64.594597, 63.0], [71.013298, 999.0], [72.992798, 93.0], [73.028999, 327.0], [83.013397, 116.0], [85.029198, 466.0], [87.008301, 115.0], [94.008301, 73.0], [99.008301, 75.0], [101.0243, 678.0], [107.207199, 61.0], [110.162102, 63.0], [113.024399, 324.0], [119.049797, 82.0], [159.029694, 86.0], [159.061401, 88.0], [161.045502, 230.0], [216.910202, 102.0], [235.082199, 105.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060\"\" (delta mass: 338.1002 Da; putative annotation: N/A; putative formula: C16H18O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:2709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334606", "EXTRACTSCAN": "13067", "SCANS": "13067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbc-2900200000-e9b4e2808f736c994967"}, "peaks": [[59.0131, 113.0], [69.033997, 38.0], [71.013397, 247.0], [72.992599, 32.0], [73.028999, 34.0], [83.013603, 24.0], [85.029198, 208.0], [87.008499, 42.0], [89.0243, 95.0], [95.013802, 91.0], [97.029198, 34.0], [99.008698, 109.0], [101.024498, 133.0], [108.021698, 890.0], [109.029503, 474.0], [113.024498, 145.0], [119.034897, 63.0], [121.029198, 67.0], [123.008797, 73.0], [123.045097, 29.0], [125.024597, 38.0], [132.0215, 75.0], [133.029694, 60.0], [134.037094, 120.0], [135.008896, 70.0], [135.045197, 47.0], [137.024399, 53.0], [143.034897, 36.0], [149.024994, 27.0], [152.011597, 593.0], [152.023804, 36.0], [153.019302, 351.0], [160.016693, 465.0], [161.024597, 149.0], [161.045395, 131.0], [166.027298, 50.0], [167.035507, 214.0], [175.040604, 149.0], [179.056198, 31.0], [205.014297, 29.0], [219.030594, 45.0], [221.068695, 25.0], [244.985199, 25.0], [279.051697, 81.0], [297.065399, 25.0], [315.070709, 130.0], [323.101196, 103.0], [333.75769, 27.0], [459.115906, 63.0], [491.1203, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 252.1481 Da; putative annotation: N/A; putative formula: C14H16N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD6-0803-NEG:scan:3501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334607", "EXTRACTSCAN": "13068", "SCANS": "13068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0339010000-d4b1ccddd827586521cc"}, "peaks": [[128.037094, 45.0], [128.044296, 67.0], [143.051895, 142.0], [160.012299, 75.0], [177.037598, 79.0], [210.094894, 201.0], [272.0961, 162.0], [272.107086, 49.0], [306.081696, 999.0], [558.119812, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 562.2497 Da; putative annotation: N/A; putative formula: C34H35N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334608", "EXTRACTSCAN": "13069", "SCANS": "13069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i70-7931000000-f517103bd30769f0ff42"}, "peaks": [[55.017899, 223.0], [71.012901, 922.0], [72.664398, 160.0], [72.808601, 167.0], [73.028503, 538.0], [81.096901, 207.0], [83.013, 614.0], [85.028603, 397.0], [90.263496, 186.0], [97.028397, 362.0], [97.607399, 164.0], [99.007698, 207.0], [101.023399, 980.0], [113.023201, 899.0], [117.054802, 675.0], [125.023201, 364.0], [126.903397, 181.0], [141.018799, 315.0], [143.033997, 213.0], [159.066193, 775.0], [161.044907, 773.0], [218.636002, 396.0], [218.660706, 999.0], [232.070404, 192.0], [254.455002, 188.0], [262.129791, 183.0], [303.160004, 272.0], [337.148407, 858.0], [499.204987, 397.0], [614.618286, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 297.8252 Da; putative annotation: N/A; putative formula: C3H6S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:9167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334609", "EXTRACTSCAN": "13070", "SCANS": "13070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5920000000-8650e052519461f196bc"}, "peaks": [[54.329498, 29.0], [57.033001, 47.0], [57.228901, 31.0], [59.012402, 432.0], [61.986801, 134.0], [71.012398, 191.0], [75.007301, 81.0], [78.957397, 95.0], [85.027901, 440.0], [87.007202, 70.0], [89.022797, 50.0], [89.450798, 38.0], [95.012199, 169.0], [99.007202, 94.0], [103.002098, 61.0], [110.9394, 370.0], [112.936302, 487.0], [113.022598, 999.0], [114.933403, 45.0], [115.001701, 43.0], [117.017601, 68.0], [118.902397, 59.0], [128.931503, 59.0], [141.015503, 164.0], [142.902206, 50.0], [143.989502, 98.0], [152.993607, 219.0], [171.101105, 92.0], [175.022903, 224.0], [178.878799, 83.0], [220.379593, 77.0], [220.404602, 74.0], [222.869003, 238.0], [224.865997, 175.0], [225.148193, 127.0], [226.149597, 94.0], [248.135696, 47.0], [260.841797, 65.0], [376.359497, 34.0], [391.207489, 73.0], [401.420288, 34.0], [434.872498, 59.0], [436.87439, 77.0], [472.84729, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 106.0041 Da; putative annotation: N/A; putative formula: C6H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_01:scan:1425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334610", "EXTRACTSCAN": "13071", "SCANS": "13071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9500000000-f83f0fdd1401315db2ba"}, "peaks": [[52.195099, 106.0], [59.012299, 491.0], [71.012398, 999.0], [73.028099, 120.0], [101.022797, 274.0], [120.580498, 110.0], [138.396896, 141.0], [161.042297, 120.0], [163.060196, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334611", "EXTRACTSCAN": "13072", "SCANS": "13072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0509000000-06e09a8fdf81419b18ea"}, "peaks": [[89.023499, 103.0], [101.023399, 59.0], [113.0233, 67.0], [116.274902, 15.0], [119.033897, 42.0], [121.101097, 57.0], [131.0336, 14.0], [141.421707, 12.0], [143.033493, 24.0], [173.180298, 14.0], [173.508301, 24.0], [173.544693, 274.0], [173.567093, 19.0], [179.053894, 24.0], [209.274399, 13.0], [223.577393, 12.0], [345.154114, 999.0], [346.156494, 64.0], [491.542694, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 360.1007 Da; putative annotation: N/A; putative formula: C12H25O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_RA12_01_2974:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334612", "EXTRACTSCAN": "13073", "SCANS": "13073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1890000000-2f683fb26b4ed61969db"}, "peaks": [[83.050301, 303.0], [150.036896, 241.0], [151.038803, 898.0], [189.093094, 470.0], [223.0634, 176.0], [251.008408, 326.0], [284.118805, 260.0], [295.130707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 150.0603 Da; putative annotation: N/A; putative formula: C9H11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_RE6_01_2995:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334613", "EXTRACTSCAN": "13074", "SCANS": "13074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0606900000-5c63fcc17cfcd17ec21c"}, "peaks": [[149.049698, 205.0], [159.024994, 256.0], [191.060104, 281.0], [315.192413, 705.0], [447.231689, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 (delta mass: 726.3625 Da; putative annotation: N/A; putative formula: C41H58O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3063:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334614", "EXTRACTSCAN": "13075", "SCANS": "13075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0940100000-f44b9079a3c7c3e6c47c"}, "peaks": [[100.048798, 25.0], [100.436096, 11.0], [120.018303, 21.0], [127.072701, 23.0], [135.331604, 32.0], [153.083099, 22.0], [154.061905, 11.0], [156.608505, 19.0], [167.033905, 21.0], [169.086197, 33.0], [170.319, 14.0], [181.088196, 14.0], [182.057495, 74.0], [197.0811, 999.0], [198.084702, 45.0], [205.013901, 17.0], [206.055603, 16.0], [233.080597, 20.0], [235.000305, 14.0], [235.929001, 19.0], [239.090302, 25.0], [248.067093, 124.0], [249.071304, 26.0], [252.148193, 13.0], [261.057587, 17.0], [263.118103, 25.0], [263.163208, 17.0], [277.1008, 12.0], [288.990997, 13.0], [289.109802, 24.0], [291.12439, 269.0], [292.129791, 30.0], [293.100311, 19.0], [299.136292, 15.0], [301.152313, 24.0], [347.177399, 11.0], [374.1716, 11.0], [380.1698, 13.0], [417.227386, 50.0], [418.217804, 14.0], [443.202606, 24.0], [445.183289, 14.0], [461.215698, 87.0], [462.225006, 11.0], [705.257324, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dimethyl-1H-benzimidazole-2-thiol (delta mass: 79.9276 Da; putative annotation: N/A; putative formula: HO-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.977000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334615", "EXTRACTSCAN": "13076", "SCANS": "13076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-09d9ef715a301fc153f4"}, "peaks": [[71.048897, 16.0], [79.9561, 50.0], [133.027802, 23.0], [133.064896, 114.0], [162.031204, 29.0], [162.067703, 11.0], [175.039307, 41.0], [175.074799, 40.0], [177.0186, 997.0], [177.054794, 999.0], [177.076294, 12.0], [177.0905, 128.0], [256.975098, 11.0], [256.984589, 11.0], [257.012207, 120.0], [257.049011, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 291.9916 Da; putative annotation: N/A; putative formula: C5H8O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:6327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334616", "EXTRACTSCAN": "13077", "SCANS": "13077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ec-6900000000-3a9bbfb4d8aa240ee60d"}, "peaks": [[53.5005, 37.0], [56.505001, 31.0], [59.0135, 120.0], [59.703701, 32.0], [68.448196, 35.0], [71.013702, 105.0], [72.992996, 203.0], [73.029198, 47.0], [73.040703, 38.0], [80.916702, 626.0], [85.029404, 326.0], [89.024002, 83.0], [95.013802, 59.0], [96.218201, 38.0], [101.024002, 82.0], [103.003502, 154.0], [113.016403, 52.0], [113.024399, 999.0], [115.002998, 48.0], [129.019104, 56.0], [131.035095, 93.0], [133.014297, 85.0], [140.447098, 40.0], [175.024704, 191.0], [193.035095, 742.0], [201.605896, 40.0], [223.156494, 42.0], [265.005798, 72.0], [316.982788, 86.0], [466.9021, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (delta mass: 42.0043 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334617", "EXTRACTSCAN": "13078", "SCANS": "13078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9500000000-746c7805a9e72896db84"}, "peaks": [[59.012798, 999.0], [60.1138, 27.0], [71.012703, 519.0], [73.028397, 70.0], [83.012604, 28.0], [85.028297, 115.0], [87.0075, 34.0], [89.0233, 677.0], [95.012604, 27.0], [101.0233, 565.0], [103.038902, 46.0], [106.245201, 35.0], [113.023201, 294.0], [119.033798, 318.0], [125.3358, 31.0], [143.033798, 76.0], [161.044205, 85.0], [166.839005, 28.0], [179.054993, 61.0], [203.336395, 28.0], [205.070602, 32.0], [227.842407, 27.0], [303.495789, 71.0], [303.519287, 49.0], [380.427795, 32.0], [391.746704, 31.0], [397.702606, 28.0], [401.216187, 58.0], [414.553314, 25.0], [493.645508, 29.0], [501.303986, 27.0], [557.891174, 29.0], [583.807983, 30.0], [663.352417, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 820.4073 Da; putative annotation: N/A; putative formula: C49H48N12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.453000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334618", "EXTRACTSCAN": "13079", "SCANS": "13079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-4923001002-6159b82fc41acb7863b7"}, "peaks": [[71.012703, 463.0], [73.028503, 237.0], [84.876503, 128.0], [85.028503, 217.0], [87.543602, 123.0], [89.0233, 355.0], [101.0233, 999.0], [113.0233, 426.0], [119.033897, 211.0], [130.198502, 113.0], [143.033905, 205.0], [161.044601, 227.0], [170.3806, 112.0], [176.667496, 119.0], [186.850204, 138.0], [188.034805, 218.0], [207.602493, 157.0], [229.924698, 114.0], [247.080704, 122.0], [272.387207, 129.0], [299.176514, 110.0], [303.492798, 424.0], [303.518005, 262.0], [307.002808, 114.0], [380.404785, 123.0], [385.148712, 140.0], [456.689301, 116.0], [477.730988, 147.0], [628.053528, 131.0], [643.33252, 257.0], [789.389893, 189.0], [935.450989, 737.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 500.2972 Da; putative annotation: N/A; putative formula: C23H36N10O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334619", "EXTRACTSCAN": "13080", "SCANS": "13080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-4910000000-5db1255cfaa9caaba636"}, "peaks": [[59.012699, 348.0], [63.385399, 43.0], [71.012703, 239.0], [72.495399, 41.0], [73.028297, 271.0], [83.012703, 90.0], [85.028198, 54.0], [89.0233, 165.0], [95.694702, 38.0], [97.028397, 129.0], [101.0233, 999.0], [103.038803, 75.0], [113.0233, 179.0], [114.332397, 47.0], [115.039001, 74.0], [119.033798, 155.0], [129.258804, 44.0], [131.033997, 67.0], [143.033707, 142.0], [161.044495, 426.0], [163.059998, 180.0], [163.972107, 43.0], [179.020004, 42.0], [180.835205, 44.0], [191.641907, 45.0], [201.831207, 40.0], [205.070801, 159.0], [221.066299, 46.0], [230.942093, 43.0], [247.081802, 124.0], [249.526199, 46.0], [254.275497, 44.0], [279.807404, 42.0], [384.801514, 42.0], [466.856201, 45.0], [606.177917, 56.0], [661.339478, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 255.0414 Da; putative annotation: N/A; putative formula: C7H13NO7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_Blank1:scan:1940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334620", "EXTRACTSCAN": "13081", "SCANS": "13081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0904047000-ac71c95f199ce82f6c4e"}, "peaks": [[73.030098, 23.0], [85.030998, 49.0], [103.041801, 54.0], [115.005501, 186.0], [131.038696, 168.0], [157.013794, 67.0], [175.026306, 635.0], [193.036804, 93.0], [229.036896, 40.0], [309.043213, 187.0], [351.055115, 225.0], [369.068207, 230.0], [527.090393, 245.0], [545.10022, 311.0], [624.117676, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dopamine CollisionEnergy:102040 (delta mass: 330.1034 Da; putative annotation: N/A; putative formula: C19H15N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Brachy-2-434-3-R_IR02__282:scan:3303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334621", "EXTRACTSCAN": "13082", "SCANS": "13082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0900800000-23c8b5609eb45e1022f3"}, "peaks": [[62.360901, 22.0], [122.036102, 26.0], [137.023102, 17.0], [152.070602, 999.0], [154.026199, 18.0], [482.17569, 977.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 388.2221 Da; putative annotation: N/A; putative formula: C19H28N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334622", "EXTRACTSCAN": "13083", "SCANS": "13083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7911050000-b7e1fe50869e7f1bf871"}, "peaks": [[71.0121, 364.0], [72.991501, 224.0], [73.027901, 66.0], [74.412102, 27.0], [75.007103, 323.0], [83.012497, 52.0], [85.027901, 295.0], [87.007103, 141.0], [89.022598, 150.0], [90.379799, 26.0], [99.007301, 102.0], [100.5327, 24.0], [101.022797, 110.0], [101.059601, 26.0], [103.001999, 45.0], [105.567398, 28.0], [106.1464, 28.0], [111.007401, 55.0], [113.022697, 385.0], [113.334602, 29.0], [114.565804, 30.0], [117.018204, 39.0], [129.017502, 42.0], [131.033707, 95.0], [133.012894, 219.0], [145.012497, 44.0], [154.994904, 457.0], [163.023499, 43.0], [173.007294, 37.0], [180.804993, 30.0], [191.018707, 180.0], [193.033295, 202.0], [215.016205, 231.0], [223.335602, 30.0], [235.6436, 35.0], [269.071198, 36.0], [302.024597, 85.0], [314.0625, 122.0], [329.049805, 56.0], [488.826599, 33.0], [513.27063, 999.0], [535.252808, 267.0], [567.365417, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4,5-Trimethoxyphenyl 6-O-pentopyranosyl-.beta.-D-glucopyranoside (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A5:scan:673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334623", "EXTRACTSCAN": "13084", "SCANS": "13084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9810000000-0b92c99d220ba64f1622"}, "peaks": [[59.013302, 503.0], [59.016102, 26.0], [71.013298, 666.0], [73.0289, 37.0], [81.034302, 39.0], [83.013802, 29.0], [85.029503, 60.0], [89.0242, 999.0], [91.918297, 72.0], [97.029701, 55.0], [99.008698, 45.0], [101.0243, 194.0], [109.280602, 20.0], [113.024498, 153.0], [116.928703, 618.0], [117.020103, 24.0], [119.034897, 32.0], [125.024597, 435.0], [131.035004, 186.0], [143.035797, 67.0], [143.881805, 23.0], [149.0457, 155.0], [151.297104, 21.0], [153.019699, 28.0], [161.046494, 46.0], [168.042892, 168.0], [183.066696, 122.0], [195.245895, 23.0], [233.067001, 106.0], [273.355713, 28.0], [278.229492, 22.0], [293.087891, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,4-Butanetriol (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "135.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL32:scan:992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334624", "EXTRACTSCAN": "13085", "SCANS": "13085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-9000000000-fe1350f9958188d6e15c"}, "peaks": [[51.0238, 63.0], [55.021198, 41.0], [57.035198, 667.0], [58.006699, 50.0], [59.0145, 499.0], [59.051498, 68.0], [65.017303, 44.0], [67.019096, 81.0], [69.034698, 601.0], [71.015099, 74.0], [73.030098, 999.0], [75.042297, 29.0], [85.030197, 20.0], [87.046303, 223.0], [93.036201, 11.0], [105.0354, 56.0], [106.042099, 45.0], [107.051399, 74.0], [108.023598, 23.0], [117.055603, 24.0], [135.028503, 89.0], [135.065598, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 244.0657 Da; putative annotation: N/A; putative formula: C4H12N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:1085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334625", "EXTRACTSCAN": "13086", "SCANS": "13086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-102j-6910010000-bd3ac5ad345d47f9501b"}, "peaks": [[50.797501, 102.0], [57.033001, 134.0], [58.089901, 130.0], [59.012299, 897.0], [71.012299, 608.0], [72.039497, 121.0], [73.028, 236.0], [75.342903, 117.0], [85.027802, 366.0], [87.043404, 126.0], [89.022903, 732.0], [95.049103, 131.0], [99.043701, 371.0], [101.023003, 222.0], [113.023102, 249.0], [115.0392, 154.0], [123.043602, 128.0], [125.059601, 259.0], [126.903702, 185.0], [132.8685, 125.0], [150.031006, 202.0], [151.0392, 299.0], [151.076599, 133.0], [153.018204, 260.0], [153.053604, 187.0], [155.519394, 128.0], [161.0448, 131.0], [165.054703, 665.0], [175.097397, 768.0], [176.128494, 123.0], [179.071503, 136.0], [181.0495, 257.0], [189.112793, 195.0], [195.066101, 395.0], [197.045197, 241.0], [215.092102, 132.0], [233.084, 167.0], [233.515701, 170.0], [289.071991, 188.0], [343.119507, 206.0], [349.812195, 141.0], [387.394287, 143.0], [419.170502, 285.0], [434.566986, 147.0], [551.21582, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 342.116 Da; putative annotation: N/A; putative formula: C12H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:9_1_clavu_M_SAMPLE_OE_5-Media_7_A9_Neg:scan:2191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334626", "EXTRACTSCAN": "13087", "SCANS": "13087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-4901000000-8688695fd01c8ad492ee"}, "peaks": [[71.012299, 35.0], [74.023102, 35.0], [77.054901, 21.0], [78.957603, 83.0], [81.033096, 66.0], [82.028297, 329.0], [82.952599, 272.0], [83.0242, 21.0], [84.044403, 34.0], [84.9496, 73.0], [85.028, 93.0], [88.038902, 98.0], [89.022903, 30.0], [92.049103, 74.0], [94.028397, 143.0], [98.0233, 39.0], [101.022797, 34.0], [107.0364, 22.0], [108.043999, 885.0], [108.051498, 42.0], [110.023399, 46.0], [110.059601, 46.0], [110.983704, 53.0], [112.039001, 238.0], [114.054703, 66.0], [123.031403, 23.0], [124.0392, 116.0], [126.054901, 58.0], [127.049698, 36.0], [128.034302, 67.0], [130.085693, 46.0], [136.039001, 999.0], [139.0755, 32.0], [146.0811, 35.0], [167.037003, 27.0], [167.966599, 24.0], [171.101196, 43.0], [195.102005, 39.0], [198.039795, 266.0], [201.112793, 67.0], [214.0858, 26.0], [230.114105, 120.0], [253.144897, 33.0], [253.865204, 23.0], [258.077393, 34.0], [275.107086, 40.0], [305.175201, 75.0], [323.187103, 65.0], [341.141205, 30.0], [341.196686, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 592.2647 Da; putative annotation: N/A; putative formula: C38H40O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334627", "EXTRACTSCAN": "13088", "SCANS": "13088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9700000100-8842e6b1453e0f8ff542"}, "peaks": [[55.915199, 65.0], [56.865002, 57.0], [57.032902, 77.0], [57.9366, 58.0], [58.567402, 61.0], [59.012402, 333.0], [62.9286, 61.0], [71.012299, 387.0], [71.021202, 62.0], [72.991501, 215.0], [74.489098, 63.0], [75.007202, 71.0], [79.462997, 65.0], [80.6567, 64.0], [85.027901, 569.0], [89.023003, 98.0], [91.793503, 178.0], [95.012299, 194.0], [95.841904, 79.0], [99.007599, 114.0], [103.002098, 133.0], [103.559898, 68.0], [113.022903, 999.0], [115.002296, 89.0], [115.181099, 67.0], [131.034195, 119.0], [133.013306, 112.0], [146.9608, 70.0], [159.116806, 117.0], [174.483093, 100.0], [175.024094, 281.0], [193.035004, 214.0], [205.122498, 94.0], [267.442902, 76.0], [287.755096, 82.0], [307.971497, 86.0], [388.68219, 77.0], [527.895386, 82.0], [529.252808, 68.0], [609.266724, 193.0], [659.305176, 88.0], [735.77533, 76.0], [766.530518, 173.0], [785.302673, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 285.8874 Da; putative annotation: N/A; putative formula: CH-2N6O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.922000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334628", "EXTRACTSCAN": "13089", "SCANS": "13089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0950000000-cb58cb57a10dd8d2c51a"}, "peaks": [[81.033203, 23.0], [83.012199, 42.0], [109.028099, 40.0], [112.984398, 34.0], [123.0439, 216.0], [124.047203, 31.0], [125.023102, 314.0], [126.026604, 33.0], [135.0439, 16.0], [149.0233, 10.0], [151.003601, 11.0], [167.033905, 999.0], [168.037292, 163.0], [169.038605, 23.0], [179.033707, 24.0], [191.034302, 17.0], [245.082108, 27.0], [248.962204, 11.0], [271.062012, 42.0], [272.064392, 19.0], [289.037109, 12.0], [289.071808, 745.0], [290.075287, 277.0], [291.077209, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 762.193 Da; putative annotation: N/A; putative formula: C39H34N6O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334629", "EXTRACTSCAN": "13090", "SCANS": "13090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1960300000-433948a8968531fe8fce"}, "peaks": [[73.9478, 17.0], [77.967796, 20.0], [81.033203, 71.0], [83.012398, 53.0], [92.176697, 25.0], [93.033302, 66.0], [111.131897, 18.0], [112.192902, 22.0], [112.984596, 32.0], [119.048897, 61.0], [123.0438, 221.0], [125.023003, 221.0], [129.974197, 32.0], [131.1987, 20.0], [146.964798, 26.0], [147.366898, 22.0], [149.023193, 34.0], [151.002502, 30.0], [165.016693, 30.0], [167.033905, 931.0], [167.048599, 31.0], [168.038101, 49.0], [179.033905, 113.0], [189.016495, 51.0], [191.034698, 26.0], [273.053894, 28.0], [273.077087, 999.0], [273.1073, 34.0], [274.080811, 132.0], [295.059509, 203.0], [296.062286, 62.0], [331.034485, 116.0], [435.129089, 141.0], [436.133514, 29.0], [436.437103, 21.0], [457.109314, 47.0], [477.626099, 25.0], [493.088013, 359.0], [494.091492, 63.0], [518.806702, 22.0], [645.202515, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 182.0791 Da; putative annotation: N/A; putative formula: C10H16O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334630", "EXTRACTSCAN": "13091", "SCANS": "13091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-f7a74aa03b15a9dd262d"}, "peaks": [[59.012402, 49.0], [61.987, 111.0], [71.012398, 25.0], [73.028099, 13.0], [85.028099, 111.0], [87.007301, 39.0], [89.022903, 16.0], [93.033401, 27.0], [101.023102, 25.0], [103.038803, 11.0], [127.038696, 18.0], [135.028702, 17.0], [163.059998, 18.0], [191.055298, 999.0], [192.058899, 73.0], [327.130096, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 141.0427 Da; putative annotation: N/A; putative formula: C6H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334631", "EXTRACTSCAN": "13092", "SCANS": "13092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7509000000-dca1861cb118552f7f38"}, "peaks": [[59.0126, 340.0], [65.75, 24.0], [66.774803, 26.0], [69.5271, 87.0], [69.531197, 54.0], [71.012604, 194.0], [75.389198, 24.0], [78.957802, 36.0], [85.027901, 34.0], [96.779198, 52.0], [101.023102, 71.0], [106.104599, 28.0], [113.023003, 32.0], [125.009804, 26.0], [133.854996, 27.0], [140.033798, 320.0], [154.344803, 25.0], [185.960403, 27.0], [186.5681, 27.0], [205.016098, 37.0], [292.451996, 29.0], [320.098511, 999.0], [320.127289, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 387.1504 Da; putative annotation: N/A; putative formula: C21H25NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_4_NEG_C18:scan:5703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334632", "EXTRACTSCAN": "13093", "SCANS": "13093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9714000000-319a92f37223a7636d61"}, "peaks": [[52.472698, 56.0], [52.9944, 60.0], [59.013599, 374.0], [68.571503, 57.0], [71.013802, 154.0], [71.426399, 57.0], [75.008904, 99.0], [85.029297, 518.0], [87.008904, 94.0], [89.0243, 73.0], [95.013702, 216.0], [99.008598, 191.0], [113.016502, 70.0], [113.024399, 999.0], [117.018997, 80.0], [120.715599, 67.0], [129.019699, 61.0], [160.865295, 55.0], [175.025299, 206.0], [214.001694, 56.0], [264.734009, 55.0], [264.847595, 78.0], [279.035187, 68.0], [386.140503, 883.0], [515.472229, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PLATYPHYLLENONE (delta mass: 297.9955 Da; putative annotation: N/A; putative formula: C11H6O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:11153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334633", "EXTRACTSCAN": "13094", "SCANS": "13094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-4953000000-13c2f0e8c0dec91d40a2"}, "peaks": [[55.564098, 46.0], [57.842602, 51.0], [70.4655, 55.0], [72.921097, 56.0], [73.439301, 55.0], [74.014999, 53.0], [75.008102, 92.0], [83.049698, 980.0], [84.053101, 143.0], [86.9991, 55.0], [96.214897, 56.0], [98.244102, 69.0], [100.915497, 51.0], [111.7164, 57.0], [112.985603, 55.0], [125.0242, 79.0], [133.022095, 53.0], [135.045197, 256.0], [142.005096, 54.0], [151.003601, 134.0], [159.166702, 58.0], [161.024307, 518.0], [162.027603, 84.0], [169.014008, 74.0], [174.956299, 61.0], [178.998398, 88.0], [179.034897, 535.0], [189.091904, 999.0], [190.095306, 594.0], [212.899597, 59.0], [227.934494, 61.0], [240.841095, 63.0], [255.029907, 69.0], [271.025208, 148.0], [284.032715, 249.0], [285.04071, 354.0], [285.194885, 58.0], [288.010193, 65.0], [295.132904, 344.0], [296.137512, 398.0], [297.141815, 91.0], [299.056885, 156.0], [300.027588, 670.0], [301.0, 72.0], [301.033905, 223.0], [307.081085, 83.0], [312.132812, 127.0], [313.13501, 57.0], [337.606293, 57.0], [539.141724, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nicotinic acid adenine dinucleotide (delta mass: 79.9689 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_G9_n:scan:19", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334634", "EXTRACTSCAN": "13095", "SCANS": "13095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-6930100000-8294a514c8dc56ec4d48"}, "peaks": [[53.710602, 48.0], [53.734901, 46.0], [58.1535, 47.0], [60.486198, 40.0], [74.767097, 50.0], [78.957802, 999.0], [79.7397, 57.0], [89.744598, 47.0], [96.9683, 136.0], [100.940697, 57.0], [109.400398, 53.0], [110.567703, 45.0], [112.984596, 80.0], [123.1175, 61.0], [134.046295, 159.0], [138.747696, 65.0], [158.924606, 822.0], [173.332199, 52.0], [174.979706, 340.0], [176.935303, 114.0], [178.797394, 53.0], [183.713699, 56.0], [190.297394, 49.0], [212.639801, 59.0], [254.947006, 124.0], [272.957886, 539.0], [282.723389, 65.0], [328.046997, 83.0], [348.275787, 67.0], [374.554901, 58.0], [408.012604, 221.0], [432.685486, 58.0], [454.680603, 49.0], [540.731628, 62.0], [547.185913, 55.0], [557.854492, 65.0], [620.015808, 70.0], [649.692688, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 316.1312 Da; putative annotation: N/A; putative formula: C18H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334635", "EXTRACTSCAN": "13096", "SCANS": "13096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0541-9858000000-1690dca6f7fae7ba28e8"}, "peaks": [[54.131802, 42.0], [54.759602, 44.0], [59.013901, 920.0], [71.010696, 67.0], [71.013901, 575.0], [71.421303, 55.0], [73.029404, 90.0], [77.3321, 45.0], [78.959198, 70.0], [85.029602, 225.0], [89.024498, 414.0], [91.458504, 127.0], [91.463799, 111.0], [94.3004, 53.0], [101.024597, 247.0], [107.0504, 64.0], [113.0242, 120.0], [119.035301, 126.0], [121.050499, 272.0], [124.016602, 65.0], [135.045502, 467.0], [151.039703, 76.0], [151.685104, 58.0], [161.045898, 225.0], [179.056305, 113.0], [180.078995, 145.0], [183.102798, 475.0], [195.067307, 70.0], [205.047897, 60.0], [208.074997, 102.0], [221.081894, 71.0], [273.859711, 64.0], [283.103912, 923.0], [284.067505, 130.0], [285.078613, 79.0], [299.094086, 151.0], [311.091614, 98.0], [314.078705, 321.0], [327.089996, 110.0], [329.1008, 85.0], [330.110809, 77.0], [342.109985, 132.0], [344.126312, 471.0], [345.134308, 999.0], [357.135193, 386.0], [419.171997, 211.0], [449.17981, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 102.0678 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_80LM_BESC-904-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run77:scan:1499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334636", "EXTRACTSCAN": "13097", "SCANS": "13097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-8900000000-44ba1cbf8f9eed21929c"}, "peaks": [[52.964699, 22.0], [55.018299, 27.0], [59.0131, 77.0], [62.4417, 29.0], [68.998001, 27.0], [71.013397, 999.0], [71.049698, 61.0], [73.026199, 22.0], [73.029198, 260.0], [79.995102, 24.0], [82.639099, 28.0], [83.013496, 89.0], [83.050102, 66.0], [85.029297, 348.0], [87.008499, 52.0], [89.0242, 112.0], [95.013702, 106.0], [99.008698, 199.0], [100.967697, 37.0], [101.024498, 765.0], [101.060799, 594.0], [113.024597, 556.0], [125.534897, 25.0], [129.020706, 26.0], [143.035202, 74.0], [156.542404, 29.0], [159.029404, 106.0], [161.045593, 531.0], [192.6259, 33.0], [262.997803, 30.0], [263.020508, 142.0], [263.111298, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 100.0524 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:6212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334637", "EXTRACTSCAN": "13098", "SCANS": "13098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-5970000000-f3357568e91f9eb388ba"}, "peaks": [[51.547001, 77.0], [52.7216, 89.0], [53.932201, 80.0], [59.013199, 409.0], [59.828701, 78.0], [70.561699, 86.0], [71.013298, 245.0], [72.124603, 91.0], [84.5242, 94.0], [88.202499, 103.0], [89.024002, 303.0], [101.024399, 234.0], [111.045097, 111.0], [113.024498, 114.0], [117.055603, 961.0], [119.034897, 109.0], [163.039902, 216.0], [165.055405, 145.0], [168.030197, 102.0], [188.272095, 95.0], [191.035004, 296.0], [193.050797, 120.0], [197.526093, 95.0], [206.993301, 338.0], [207.030106, 259.0], [235.024902, 97.0], [249.434402, 95.0], [250.059906, 89.0], [252.223999, 106.0], [267.25061, 108.0], [279.108307, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 454.3044 Da; putative annotation: N/A; putative formula: C24H42N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_RG5_01_8293:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334638", "EXTRACTSCAN": "13099", "SCANS": "13099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900004000-183949952a177f5ea027"}, "peaks": [[74.967003, 11.0], [85.037201, 11.0], [101.0308, 20.0], [103.004303, 58.0], [113.023598, 118.0], [131.0336, 37.0], [133.0112, 46.0], [145.011505, 14.0], [157.012604, 28.0], [175.023499, 52.0], [193.0345, 999.0], [307.454193, 17.0], [314.914886, 14.0], [328.333496, 16.0], [397.987, 10.0], [471.303802, 15.0], [586.049805, 21.0], [589.858887, 12.0], [647.344482, 623.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Quinolinediol (delta mass: 162.0521 Da; putative annotation: N/A; putative formula: C3H2N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334639", "EXTRACTSCAN": "13100", "SCANS": "13100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0901000000-1bb3a2e8c2cf157de87c"}, "peaks": [[131.037506, 311.0], [132.0448, 378.0], [135.078201, 135.0], [159.034805, 414.0], [159.307999, 129.0], [160.039795, 999.0], [161.043701, 331.0], [174.390305, 145.0], [201.994995, 124.0], [255.2323, 98.0], [322.092804, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-carboxyaldehyde (delta mass: 46.0046 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S2_W1:scan:1292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334640", "EXTRACTSCAN": "13101", "SCANS": "13101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-d833a77e232669bb8e43"}, "peaks": [[74.991096, 39.0], [112.043602, 48.0], [115.041, 48.0], [128.048203, 51.0], [130.084396, 26.0], [131.039902, 77.0], [144.044998, 999.0], [146.064697, 136.0], [172.041199, 221.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\" (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:1951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334641", "EXTRACTSCAN": "13102", "SCANS": "13102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0490000000-b44a1520c7ffe0557a4e"}, "peaks": [[57.033501, 35.0], [59.012798, 44.0], [79.956398, 40.0], [80.964203, 42.0], [83.049202, 22.0], [93.033699, 25.0], [95.049004, 20.0], [96.959099, 79.0], [107.0494, 21.0], [109.064903, 28.0], [121.064903, 24.0], [123.080803, 31.0], [133.064804, 35.0], [135.044403, 27.0], [135.080704, 34.0], [147.044403, 27.0], [147.080704, 41.0], [149.060196, 59.0], [149.096405, 35.0], [159.044495, 27.0], [161.060104, 42.0], [161.096405, 25.0], [163.112198, 23.0], [173.059998, 52.0], [173.096603, 19.0], [175.021805, 27.0], [175.039505, 107.0], [175.075897, 156.0], [175.112305, 79.0], [176.011093, 57.0], [177.054901, 107.0], [177.091599, 36.0], [177.127899, 40.0], [189.091202, 26.0], [191.071106, 86.0], [191.107407, 47.0], [191.143402, 34.0], [201.055603, 174.0], [201.090897, 52.0], [201.127594, 82.0], [203.108093, 25.0], [219.066101, 999.0], [219.102997, 174.0], [219.139008, 181.0], [245.046005, 30.0], [245.118698, 35.0], [263.056396, 487.0], [263.094208, 262.0], [263.129211, 347.0], [263.164398, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ144_neg_1:scan:6089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334642", "EXTRACTSCAN": "13103", "SCANS": "13103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0009400000-144334506b9bcdcb5556"}, "peaks": [[77.614098, 24.0], [96.959099, 50.0], [108.550598, 24.0], [126.903702, 51.0], [155.694702, 29.0], [192.988495, 84.0], [225.102997, 43.0], [225.124603, 35.0], [242.985992, 55.0], [252.736496, 32.0], [306.979797, 42.0], [311.020905, 36.0], [311.056793, 471.0], [352.984314, 56.0], [369.134613, 999.0], [372.976715, 52.0], [380.088501, 47.0], [392.977692, 120.0], [395.115601, 121.0], [412.985504, 102.0], [413.123291, 883.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 338.357 Da; putative annotation: N/A; putative formula: C23H46O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.519000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:8125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334643", "EXTRACTSCAN": "13104", "SCANS": "13104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9420200000-b326c308bf873e8b9ff0"}, "peaks": [[56.0009, 217.0], [59.014099, 692.0], [67.137398, 150.0], [71.014198, 464.0], [80.965599, 867.0], [89.025101, 737.0], [90.574501, 152.0], [93.613701, 201.0], [94.981598, 259.0], [96.094803, 166.0], [101.025101, 558.0], [113.0243, 236.0], [119.035698, 288.0], [164.987, 330.0], [165.990906, 181.0], [192.283096, 154.0], [225.009003, 881.0], [257.867004, 196.0], [337.350494, 332.0], [438.39621, 999.0], [680.618774, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 210.0912 Da; putative annotation: N/A; putative formula: C12H10N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin2:scan:2283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334644", "EXTRACTSCAN": "13105", "SCANS": "13105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0719020000-57348bd8581969c1c94b"}, "peaks": [[50.584301, 52.0], [71.061699, 45.0], [82.234497, 50.0], [85.071198, 53.0], [103.098198, 51.0], [106.761803, 41.0], [108.020302, 76.0], [109.028503, 62.0], [123.008102, 80.0], [123.044403, 158.0], [124.015404, 72.0], [127.797401, 45.0], [134.037094, 57.0], [135.043304, 61.0], [136.0159, 85.0], [137.023697, 55.0], [149.059097, 70.0], [151.039307, 203.0], [165.054703, 95.0], [166.026398, 48.0], [167.033997, 67.0], [175.075195, 69.0], [177.054596, 110.0], [178.0625, 54.0], [181.086304, 70.0], [225.485703, 48.0], [225.5065, 54.0], [299.092102, 120.0], [311.093414, 130.0], [314.116302, 298.0], [317.263702, 50.0], [326.115204, 158.0], [329.140015, 999.0], [341.140594, 287.0], [353.219299, 48.0], [465.150085, 62.0], [495.15921, 50.0], [503.163605, 52.0], [521.154419, 59.0], [539.177612, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 484.8628 Da; putative annotation: N/A; putative formula: C9H2N3O15P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.919000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:7380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334645", "EXTRACTSCAN": "13106", "SCANS": "13106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr2-9553000000-2a1806c5b486e76c0091"}, "peaks": [[53.078999, 95.0], [56.5602, 103.0], [59.0126, 607.0], [65.916702, 102.0], [71.012604, 391.0], [73.028198, 201.0], [73.820198, 108.0], [74.879799, 102.0], [78.957703, 257.0], [83.012398, 153.0], [83.474503, 99.0], [85.028099, 131.0], [86.023399, 151.0], [87.230797, 110.0], [89.023102, 484.0], [93.9991, 99.0], [99.055, 769.0], [101.023201, 585.0], [101.915901, 103.0], [113.023102, 344.0], [119.033699, 175.0], [141.065903, 164.0], [141.751007, 106.0], [152.995193, 162.0], [154.049698, 249.0], [161.044205, 234.0], [179.054901, 189.0], [202.393799, 115.0], [219.996994, 95.0], [222.123199, 106.0], [228.109802, 100.0], [236.793701, 121.0], [239.893097, 117.0], [241.216003, 413.0], [242.219406, 119.0], [269.247406, 999.0], [270.250702, 150.0], [282.854614, 143.0], [349.283691, 616.0], [350.235199, 281.0], [376.641602, 122.0], [377.314392, 169.0], [394.3685, 145.0], [447.928802, 122.0], [602.434021, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 665.5958 Da; putative annotation: N/A; putative formula: C41H79NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "844.652000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H2_neg1_BR1:scan:11141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334646", "EXTRACTSCAN": "13107", "SCANS": "13107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kk-9801001700-0aa5644915e073e874bc"}, "peaks": [[59.012299, 136.0], [69.595001, 370.0], [69.599197, 44.0], [70.8097, 25.0], [71.012299, 156.0], [88.2089, 24.0], [88.596703, 24.0], [88.740799, 52.0], [89.022903, 381.0], [90.147797, 25.0], [96.763603, 24.0], [97.2649, 29.0], [101.022903, 197.0], [106.834999, 28.0], [113.023102, 131.0], [119.033699, 294.0], [125.102402, 24.0], [131.033203, 31.0], [142.610901, 27.0], [143.033798, 78.0], [149.044098, 30.0], [160.119003, 28.0], [161.044403, 66.0], [179.054993, 239.0], [179.5289, 30.0], [182.943298, 26.0], [189.879105, 30.0], [222.248398, 31.0], [339.328003, 39.0], [392.123901, 27.0], [394.368896, 142.0], [636.594116, 285.0], [786.46698, 33.0], [798.519714, 24.0], [798.645874, 999.0], [834.325928, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 125.9621 Da; putative annotation: N/A; putative formula: CH2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC6_MSMS_100_300:scan:2317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334647", "EXTRACTSCAN": "13108", "SCANS": "13108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0930000000-4f081672924fa73a7fe8"}, "peaks": [[66.034103, 29.0], [79.956703, 54.0], [96.959801, 29.0], [115.055298, 62.0], [141.070801, 90.0], [143.050201, 175.0], [144.053894, 13.0], [156.058105, 79.0], [158.037201, 73.0], [169.065796, 999.0], [170.069305, 143.0], [171.081406, 237.0], [172.084793, 32.0], [215.071304, 545.0], [216.074799, 80.0], [251.038696, 12.0], [253.119598, 13.0], [295.027588, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Olivetolcarboxylic acid (delta mass: 86.0725 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ar.el._1-E,5_01_16831:scan:1450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334648", "EXTRACTSCAN": "13109", "SCANS": "13109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0729-0890000000-daf94cccbd7e93c58193"}, "peaks": [[107.046204, 24.0], [115.081703, 34.0], [122.040298, 100.0], [123.014503, 23.0], [136.088898, 56.0], [151.076096, 111.0], [152.117401, 35.0], [161.014297, 21.0], [161.096695, 363.0], [162.105606, 169.0], [163.1082, 60.0], [167.107101, 39.0], [175.153198, 22.0], [179.1082, 999.0], [180.081207, 233.0], [181.115997, 28.0], [183.139404, 146.0], [189.092102, 24.0], [190.099396, 92.0], [191.105301, 28.0], [193.089401, 112.0], [195.105103, 116.0], [205.033401, 22.0], [205.0849, 107.0], [207.097198, 59.0], [207.168396, 47.0], [208.112503, 180.0], [209.144501, 165.0], [211.137207, 26.0], [219.175507, 298.0], [220.174103, 42.0], [221.125397, 53.0], [221.182404, 47.0], [223.095795, 509.0], [223.168198, 164.0], [224.1091, 83.0], [233.090195, 27.0], [233.151993, 66.0], [236.135193, 120.0], [237.157501, 97.0], [245.154297, 24.0], [247.174393, 140.0], [248.177902, 26.0], [251.164093, 369.0], [252.110397, 42.0], [252.161697, 47.0], [265.174805, 28.0], [281.183899, 36.0], [291.191193, 93.0], [309.202698, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 162.0315 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_1RM_BESC-13-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run804:scan:3720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334649", "EXTRACTSCAN": "13110", "SCANS": "13110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1901000000-9c681d23b9618821b495"}, "peaks": [[53.316101, 11.0], [59.013199, 100.0], [65.279404, 16.0], [71.013397, 88.0], [71.137497, 15.0], [73.029099, 31.0], [73.451599, 13.0], [77.6838, 15.0], [78.982803, 15.0], [83.853699, 13.0], [85.029099, 48.0], [88.7649, 15.0], [99.126297, 14.0], [101.0243, 55.0], [108.998596, 16.0], [113.024498, 27.0], [119.050102, 192.0], [126.9244, 15.0], [129.094406, 14.0], [143.998795, 17.0], [147.045105, 219.0], [156.990601, 104.0], [164.5569, 16.0], [191.035294, 212.0], [191.056, 999.0], [199.125702, 15.0], [220.8741, 14.0], [223.110306, 15.0], [353.087799, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 64.0374 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_B5_525:scan:1233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334650", "EXTRACTSCAN": "13111", "SCANS": "13111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9213000000-ce42d617932b999fa0c0"}, "peaks": [[53.347801, 45.0], [54.372398, 51.0], [81.034103, 329.0], [83.049698, 999.0], [100.584198, 67.0], [119.053101, 64.0], [145.050095, 70.0], [158.926193, 93.0], [169.419098, 75.0], [231.123993, 239.0], [353.545898, 66.0], [359.171692, 475.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 262.1255 Da; putative annotation: N/A; putative formula: C13H18N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B10_Apple_Apple1:scan:3032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334651", "EXTRACTSCAN": "13112", "SCANS": "13112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-8539800000-cdf7ebe807ac9a6cc44e"}, "peaks": [[57.034, 72.0], [59.013302, 127.0], [69.033897, 35.0], [71.009499, 11.0], [71.0131, 232.0], [71.049797, 16.0], [72.992302, 50.0], [75.003899, 17.0], [75.0084, 575.0], [85.028801, 141.0], [87.008301, 122.0], [87.044296, 13.0], [89.024002, 13.0], [97.029297, 42.0], [97.065498, 13.0], [99.008202, 141.0], [108.990402, 11.0], [111.008202, 22.0], [112.985703, 12.0], [113.024399, 13.0], [115.039703, 47.0], [115.075996, 40.0], [125.097, 38.0], [129.019806, 353.0], [141.020096, 39.0], [143.107895, 23.0], [157.013702, 46.0], [157.086502, 12.0], [159.029694, 57.0], [168.991501, 11.0], [171.103195, 39.0], [177.040497, 300.0], [187.097702, 14.0], [240.991501, 15.0], [279.232086, 570.0], [290.988098, 11.0], [293.251801, 16.0], [299.258514, 18.0], [301.217102, 728.0], [313.2388, 44.0], [356.996887, 38.0], [359.175812, 46.0], [376.986694, 21.0], [393.233307, 15.0], [399.217194, 769.0], [416.995605, 15.0], [421.260406, 13.0], [427.713898, 12.0], [457.178009, 999.0], [457.276794, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 98.0376 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:31_b1t3_wt:scan:2456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334652", "EXTRACTSCAN": "13113", "SCANS": "13113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-af3b2b3f99df29ca7a53"}, "peaks": [[116.049599, 19.0], [157.052597, 66.0], [170.060501, 22.0], [171.068497, 103.0], [172.076202, 999.0], [186.055801, 88.0], [199.063507, 26.0], [200.071793, 14.0], [226.123398, 34.0], [242.1185, 51.0], [270.114014, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Methoxyphenyl)-1H-indole-3-carbaldehyde (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088218:01003-099-1:scan:1039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334653", "EXTRACTSCAN": "13114", "SCANS": "13114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-f5bc40519b1d7ea0ffc5"}, "peaks": [[120.043999, 27.0], [235.063202, 85.0], [250.087006, 999.0], [278.069702, 41.0], [293.093109, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kelampayoside A (delta mass: 74.0359 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-2-E039_IR002_311:scan:1796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334654", "EXTRACTSCAN": "13115", "SCANS": "13115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9400000000-ab7c080532bbe48970f0"}, "peaks": [[57.032902, 10.0], [58.004398, 61.0], [59.0121, 999.0], [69.032898, 52.0], [71.0121, 560.0], [72.991402, 38.0], [73.027802, 282.0], [79.017097, 19.0], [81.032898, 21.0], [83.012299, 52.0], [85.027702, 201.0], [87.007103, 18.0], [89.022598, 163.0], [95.011703, 12.0], [97.027802, 74.0], [99.007004, 14.0], [101.022697, 278.0], [103.002296, 62.0], [103.038498, 95.0], [109.028, 12.0], [113.022903, 47.0], [115.0382, 14.0], [119.032898, 18.0], [125.022903, 358.0], [127.038803, 32.0], [145.049393, 12.0], [153.017807, 99.0], [163.059601, 79.0], [168.041504, 217.0], [183.065399, 36.0], [247.082001, 33.0], [307.102814, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 491.1146 Da; putative annotation: N/A; putative formula: C17H25N5O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334655", "EXTRACTSCAN": "13116", "SCANS": "13116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-0758b2a4fe892599ce67"}, "peaks": [[61.986801, 24.0], [91.796402, 13.0], [91.802696, 15.0], [109.027901, 18.0], [116.927002, 30.0], [133.028305, 31.0], [134.035904, 16.0], [135.0439, 133.0], [137.0233, 36.0], [149.023499, 10.0], [159.043304, 11.0], [161.0233, 103.0], [178.026199, 15.0], [179.033905, 119.0], [189.054901, 22.0], [193.049698, 999.0], [194.053101, 45.0], [203.033798, 16.0], [311.055206, 14.0], [373.091614, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,4'-Sulfonylbis[2-(prop-2-en-1-yl)phenol] (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_mix500_neg_CE60:scan:4127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334656", "EXTRACTSCAN": "13117", "SCANS": "13117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1911000000-c0b2de25c47477e1a986"}, "peaks": [[53.4772, 17.0], [55.817101, 14.0], [56.8335, 15.0], [63.101299, 18.0], [63.961899, 27.0], [72.824699, 19.0], [72.934303, 22.0], [79.957199, 42.0], [87.231499, 19.0], [90.933296, 147.0], [93.0345, 23.0], [95.013901, 44.0], [107.052299, 19.0], [114.951599, 40.0], [115.184303, 19.0], [119.050102, 24.0], [121.029404, 80.0], [132.057999, 118.0], [133.065994, 95.0], [134.036697, 22.0], [135.045105, 552.0], [142.946594, 26.0], [147.045105, 27.0], [148.052902, 999.0], [149.024307, 30.0], [163.0401, 53.0], [175.113007, 26.0], [181.259705, 18.0], [195.081406, 21.0], [197.027405, 31.0], [210.383606, 23.0], [235.076797, 87.0], [249.0923, 27.0], [250.100006, 36.0], [273.02179, 22.0], [299.022308, 18.0], [299.038696, 118.0], [313.05481, 33.0], [329.085297, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 220.1111 Da; putative annotation: N/A; putative formula: C14H12N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334657", "EXTRACTSCAN": "13118", "SCANS": "13118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4k-7902000000-16e3f63c8449ed6f1eeb"}, "peaks": [[59.014099, 815.0], [71.014099, 725.0], [73.0299, 247.0], [83.014, 84.0], [85.029701, 220.0], [89.024696, 557.0], [95.014099, 44.0], [99.009598, 65.0], [101.024803, 782.0], [113.024696, 461.0], [119.016403, 39.0], [119.034698, 208.0], [126.986298, 76.0], [127.005501, 76.0], [141.005707, 57.0], [143.035904, 70.0], [159.030899, 63.0], [161.046707, 329.0], [168.999802, 66.0], [179.0578, 46.0], [195.103302, 999.0], [229.021805, 104.0], [331.176392, 332.0], [344.771393, 40.0], [353.148804, 148.0], [356.409698, 42.0], [371.146698, 42.0], [399.153992, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP031411 Uridine|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_1_of_4_MeOHExt__Run14:scan:1778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334658", "EXTRACTSCAN": "13119", "SCANS": "13119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-14ac3858cb0f619d8d51"}, "peaks": [[110.023399, 135.0], [111.0187, 238.0], [140.034103, 23.0], [152.034302, 48.0], [153.029404, 36.0], [200.055893, 209.0], [243.062195, 999.0], [244.065796, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 496.1796 Da; putative annotation: N/A; putative formula: C23H33N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6458:QC20200804QCX01N:scan:1675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334659", "EXTRACTSCAN": "13120", "SCANS": "13120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-56d45a4c5f2791416e85"}, "peaks": [[116.048897, 282.0], [132.043793, 28.0], [134.059402, 75.0], [136.038498, 24.0], [148.038803, 12.0], [176.034607, 39.0], [178.049606, 999.0], [179.053101, 29.0], [298.092712, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gingerglycolipid B (delta mass: 45.6718 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089688:DOM_Interlab_LCMS_Lab13_A_Neg_MS2_rep2_raw:scan:2921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334660", "EXTRACTSCAN": "13121", "SCANS": "13121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1789302000-0abbec1368b6974da75d"}, "peaks": [[83.724998, 21.0], [87.009499, 23.0], [89.025002, 122.0], [89.747002, 24.0], [101.024803, 116.0], [112.985901, 172.0], [113.0252, 64.0], [119.035202, 32.0], [125.024803, 55.0], [143.035599, 23.0], [146.757095, 19.0], [150.400497, 21.0], [161.046295, 34.0], [165.906494, 19.0], [173.367798, 119.0], [173.377594, 208.0], [179.056595, 39.0], [185.124695, 20.0], [216.636703, 18.0], [221.069504, 23.0], [226.587402, 20.0], [235.084396, 94.0], [253.094894, 41.0], [265.395508, 20.0], [265.765015, 19.0], [279.235107, 803.0], [287.081085, 32.0], [305.090302, 23.0], [393.31839, 26.0], [397.089813, 33.0], [397.136505, 999.0], [414.683105, 20.0], [415.150513, 357.0], [677.384888, 226.0], [687.396606, 26.0], [723.364807, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 430.1847 Da; putative annotation: N/A; putative formula: C21H34O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096856_n:scan:847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334661", "EXTRACTSCAN": "13122", "SCANS": "13122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rs0-6910000000-638b037b782d5ce45f56"}, "peaks": [[59.012299, 999.0], [64.184303, 113.0], [71.012199, 613.0], [72.439697, 135.0], [85.518997, 124.0], [89.023003, 931.0], [94.630798, 149.0], [99.993202, 132.0], [101.023003, 549.0], [103.038498, 148.0], [112.9841, 405.0], [113.022797, 225.0], [118.628799, 121.0], [119.033302, 218.0], [141.053696, 156.0], [143.0336, 167.0], [151.111099, 174.0], [161.044601, 258.0], [163.059402, 169.0], [166.0625, 371.0], [169.888, 141.0], [177.126999, 223.0], [181.085907, 842.0], [195.099197, 147.0], [207.608002, 143.0], [239.128403, 202.0], [269.017792, 545.0], [449.921112, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 372.2145 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C19H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:10823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334662", "EXTRACTSCAN": "13123", "SCANS": "13123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8904000000-418dca7c404de7c1dd91"}, "peaks": [[53.810699, 38.0], [54.9883, 37.0], [55.980099, 36.0], [56.511002, 38.0], [58.649601, 45.0], [59.011902, 41.0], [59.013199, 306.0], [59.1819, 37.0], [59.9566, 34.0], [71.013298, 439.0], [73.0289, 223.0], [75.157402, 38.0], [77.906197, 46.0], [78.263397, 39.0], [79.925499, 40.0], [85.029099, 310.0], [89.024101, 460.0], [91.914497, 59.0], [99.008301, 86.0], [101.0242, 737.0], [102.027496, 76.0], [112.985603, 44.0], [113.0243, 299.0], [119.034897, 219.0], [125.024399, 122.0], [131.034897, 248.0], [137.0242, 72.0], [138.573502, 45.0], [143.034897, 69.0], [161.023697, 55.0], [161.045395, 268.0], [163.138596, 47.0], [169.014206, 75.0], [173.081894, 48.0], [175.285507, 46.0], [179.056198, 85.0], [180.018005, 47.0], [218.218704, 51.0], [222.652603, 42.0], [227.511993, 45.0], [300.997894, 62.0], [373.2229, 999.0], [374.226593, 273.0], [374.247314, 50.0], [440.546204, 57.0], [505.264496, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Histamine (delta mass: 172.0485 Da; putative annotation: .alpha.-Asp-Gly; putative formula: C6H8N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:8730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334663", "EXTRACTSCAN": "13124", "SCANS": "13124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-9800000000-5a31cee7160ee3682d6f"}, "peaks": [[67.029701, 162.0], [67.0299, 179.0], [73.040001, 325.0], [73.040298, 538.0], [73.040604, 639.0], [73.040901, 462.0], [73.041199, 255.0], [80.037903, 180.0], [80.0383, 160.0], [81.0448, 234.0], [81.045197, 549.0], [81.045502, 892.0], [81.045898, 999.0], [81.046204, 689.0], [81.0466, 362.0], [82.017403, 147.0], [84.044899, 280.0], [84.045197, 450.0], [84.045601, 482.0], [84.045998, 323.0], [84.046303, 165.0], [93.044899, 268.0], [93.045303, 487.0], [93.0457, 676.0], [93.046204, 571.0], [93.0466, 342.0], [108.055801, 184.0], [108.056297, 291.0], [108.0569, 308.0], [108.057404, 205.0], [110.070702, 182.0], [110.071297, 488.0], [110.0718, 819.0], [110.072304, 999.0], [110.072899, 735.0], [110.073402, 412.0], [127.049599, 300.0], [127.050301, 627.0], [127.050903, 976.0], [127.051598, 992.0], [127.052299, 642.0], [127.053001, 311.0], [145.060501, 164.0], [145.061295, 267.0], [145.062195, 290.0], [145.063004, 193.0], [154.061707, 148.0], [154.062607, 168.0], [282.120392, 198.0], [282.122711, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 102.0321 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_11_T10_NEG:scan:4927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334664", "EXTRACTSCAN": "13125", "SCANS": "13125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9600000000-557110300c941400d26f"}, "peaks": [[59.0126, 180.0], [59.0131, 288.0], [59.0135, 312.0], [59.013901, 210.0], [71.011902, 183.0], [71.012398, 490.0], [71.013, 821.0], [71.013603, 999.0], [71.014099, 732.0], [71.014702, 409.0], [71.015297, 123.0], [72.992699, 168.0], [72.993301, 136.0], [85.027802, 163.0], [85.028603, 297.0], [85.029297, 411.0], [85.030098, 343.0], [85.0308, 204.0], [89.022499, 155.0], [89.0233, 312.0], [89.024101, 474.0], [89.024902, 451.0], [89.025703, 283.0], [89.026497, 128.0], [95.013901, 130.0], [101.021896, 135.0], [101.022797, 287.0], [101.023804, 449.0], [101.024803, 447.0], [101.025703, 285.0], [101.026703, 133.0], [113.021896, 236.0], [113.023003, 439.0], [113.0242, 623.0], [113.025299, 541.0], [113.026497, 328.0], [113.027603, 131.0], [119.033302, 165.0], [119.034599, 240.0], [119.035797, 213.0], [119.037003, 131.0], [161.044098, 167.0], [161.046097, 191.0], [161.048004, 132.0], [179.054199, 141.0], [179.056503, 183.0], [179.058807, 138.0], [221.064301, 196.0], [221.067398, 228.0], [221.070496, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 123.9888 Da; putative annotation: N/A; putative formula: C6H5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Pooled_Urine_14_NEG:scan:4041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334665", "EXTRACTSCAN": "13126", "SCANS": "13126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-8900000000-1b6b8846a46f1016fcf8"}, "peaks": [[59.013, 396.0], [59.0135, 499.0], [59.013901, 374.0], [71.0131, 350.0], [71.013702, 453.0], [71.014297, 346.0], [79.956703, 259.0], [79.957397, 320.0], [89.023399, 367.0], [89.0242, 562.0], [89.025002, 545.0], [89.025803, 341.0], [93.033302, 422.0], [93.034103, 674.0], [93.035004, 717.0], [93.035797, 478.0], [94.036201, 418.0], [94.037102, 740.0], [94.037903, 999.0], [94.038803, 810.0], [94.039703, 475.0], [101.022903, 274.0], [101.023804, 437.0], [101.024803, 469.0], [101.025803, 315.0], [149.043198, 314.0], [149.044907, 497.0], [149.0466, 495.0], [149.048294, 314.0], [151.058304, 309.0], [151.060104, 350.0], [151.061798, 243.0], [162.016205, 248.0], [162.018097, 423.0], [162.020096, 532.0], [162.022003, 401.0], [171.102203, 332.0], [171.104401, 316.0], [195.044601, 416.0], [195.047195, 738.0], [195.049805, 946.0], [195.052399, 713.0], [195.054993, 403.0], [195.062698, 318.0], [195.065308, 505.0], [195.067902, 545.0], [195.070496, 370.0], [275.019501, 356.0], [275.023895, 408.0], [275.028198, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 618.3417 Da; putative annotation: N/A; putative formula: C35H46N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_20RF13453_NEG:scan:1380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334666", "EXTRACTSCAN": "13127", "SCANS": "13127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-6920000400-ac36d565786c45042496"}, "peaks": [[59.012501, 298.0], [63.806301, 34.0], [71.012604, 376.0], [73.028099, 94.0], [85.028, 114.0], [85.080803, 31.0], [87.007301, 142.0], [87.0438, 59.0], [89.023102, 332.0], [99.007896, 50.0], [101.023201, 530.0], [103.038696, 157.0], [113.023201, 122.0], [115.038696, 60.0], [119.033997, 170.0], [131.033707, 114.0], [143.033707, 292.0], [145.049698, 56.0], [159.028305, 35.0], [163.060196, 618.0], [170.954803, 33.0], [176.224106, 44.0], [205.071106, 572.0], [246.558594, 33.0], [247.082306, 80.0], [402.039886, 33.0], [753.114075, 36.0], [753.406372, 999.0], [799.417297, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 722.4192 Da; putative annotation: N/A; putative formula: C39H58N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_20RF13453_NEG:scan:1492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334667", "EXTRACTSCAN": "13128", "SCANS": "13128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-6900000370-c4e61b7896f70ac91f1f"}, "peaks": [[71.012497, 262.0], [72.991798, 28.0], [73.028198, 45.0], [83.012497, 41.0], [85.028198, 61.0], [87.0075, 24.0], [89.023102, 299.0], [95.012497, 19.0], [97.028297, 11.0], [99.0075, 20.0], [101.023102, 323.0], [103.038696, 51.0], [113.023201, 192.0], [115.038902, 13.0], [119.033798, 137.0], [125.023201, 27.0], [131.033905, 32.0], [143.033905, 183.0], [145.049805, 11.0], [161.044601, 76.0], [163.060196, 63.0], [179.055405, 32.0], [205.071106, 77.0], [289.092896, 11.0], [509.326996, 13.0], [575.358704, 51.0], [721.417175, 377.0], [737.416199, 16.0], [883.470215, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 452.1906 Da; putative annotation: N/A; putative formula: C30H29O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_2RF14647_NEG:scan:609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334668", "EXTRACTSCAN": "13129", "SCANS": "13129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6901060000-fd5a1a4c3873b9bac51d"}, "peaks": [[59.012402, 103.0], [62.188, 35.0], [67.6418, 274.0], [71.012604, 180.0], [89.023003, 377.0], [101.0233, 213.0], [103.514099, 39.0], [103.546097, 35.0], [108.448303, 38.0], [112.983002, 40.0], [113.023399, 52.0], [119.033699, 92.0], [131.033997, 150.0], [149.044403, 324.0], [161.044693, 83.0], [179.054993, 120.0], [191.055496, 141.0], [221.065903, 125.0], [373.259399, 40.0], [393.175201, 181.0], [490.972198, 37.0], [555.229919, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381433-01!4-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-7-methyl-6-oxonaphtho[1,2-c]isochromene-10-carboxylic acid (delta mass: 642.1863 Da; putative annotation: N/A; putative formula: C20H30N14O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1283.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E3_BE3_01_3269:scan:239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334669", "EXTRACTSCAN": "13130", "SCANS": "13130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0090052000-971a75fa5b2a7343b944"}, "peaks": [[234.069305, 17.0], [247.076508, 12.0], [262.063904, 32.0], [290.058899, 999.0], [291.065887, 710.0], [292.069092, 51.0], [315.067688, 69.0], [345.076691, 27.0], [419.11319, 22.0], [597.196411, 916.0], [598.200378, 181.0], [599.203674, 20.0], [641.18811, 338.0], [642.190125, 63.0], [659.200195, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P52:scan:28809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334670", "EXTRACTSCAN": "13131", "SCANS": "13131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-0819000000-c00a1799c388a21ac8a3"}, "peaks": [[101.026703, 999.0], [113.022202, 555.0], [113.025597, 529.0], [119.034599, 633.0], [161.047897, 699.0], [179.058807, 823.0], [179.776093, 72.0], [181.251297, 65.0], [290.864685, 65.0], [299.021393, 686.0], [340.792114, 65.0], [341.094299, 522.0], [341.105988, 215.0], [341.105988, 340.0], [341.108887, 444.0], [341.114807, 614.0], [341.117706, 718.0], [341.129486, 555.0], [341.925293, 346.0], [342.110413, 366.0], [363.096191, 248.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 176.0608 Da; putative annotation: N/A; putative formula: C7H13O3P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334671", "EXTRACTSCAN": "13132", "SCANS": "13132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9832000000-fdec3cdfa1d690328aa0"}, "peaks": [[57.0336, 136.0], [59.012798, 586.0], [71.012802, 570.0], [72.991997, 213.0], [73.028503, 445.0], [75.007698, 156.0], [78.958099, 195.0], [80.964104, 306.0], [83.012802, 223.0], [85.028503, 524.0], [87.007698, 431.0], [89.023399, 245.0], [96.959198, 192.0], [97.028503, 154.0], [99.007896, 166.0], [101.023399, 999.0], [103.919197, 161.0], [108.044403, 132.0], [109.028603, 174.0], [110.023598, 121.0], [112.039398, 156.0], [113.023399, 432.0], [124.039497, 143.0], [125.023499, 105.0], [127.0392, 121.0], [138.055206, 185.0], [139.039398, 106.0], [143.034195, 121.0], [146.938095, 174.0], [154.050201, 140.0], [161.044693, 494.0], [162.091599, 149.0], [165.055405, 123.0], [177.076294, 290.0], [206.081604, 125.0], [206.118698, 126.0], [211.219498, 145.0], [232.097595, 107.0], [248.092499, 122.0], [249.124405, 119.0], [250.108002, 120.0], [253.093002, 258.0], [261.891205, 308.0], [275.10379, 134.0], [292.082306, 119.0], [293.114502, 231.0], [336.072815, 142.0], [336.122894, 162.0], [337.058411, 223.0], [337.111115, 597.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 220.1102 Da; putative annotation: N/A; putative formula: C13H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334672", "EXTRACTSCAN": "13133", "SCANS": "13133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9851100000-7c8ff1a4d6df71fddb03"}, "peaks": [[57.033501, 283.0], [59.012798, 550.0], [69.033501, 280.0], [71.013, 283.0], [72.991997, 743.0], [73.028503, 614.0], [75.0075, 311.0], [79.9562, 182.0], [81.0336, 197.0], [83.049202, 226.0], [85.028503, 331.0], [87.0075, 554.0], [87.043999, 184.0], [97.028297, 287.0], [99.044098, 312.0], [101.023201, 331.0], [109.028397, 214.0], [111.044601, 238.0], [113.023102, 355.0], [115.039497, 190.0], [121.064301, 236.0], [123.043999, 349.0], [135.080795, 190.0], [137.059692, 277.0], [139.039001, 285.0], [141.054398, 193.0], [149.059692, 281.0], [151.075699, 206.0], [163.0755, 277.0], [165.054993, 302.0], [173.096695, 193.0], [177.090698, 207.0], [179.070694, 226.0], [187.075806, 207.0], [189.091904, 280.0], [201.091797, 215.0], [205.086502, 283.0], [217.123001, 186.0], [219.102493, 222.0], [219.5354, 582.0], [219.562607, 314.0], [221.080704, 259.0], [231.102203, 292.0], [233.118896, 258.0], [247.097305, 215.0], [275.128387, 241.0], [337.129608, 210.0], [369.154785, 235.0], [381.117188, 215.0], [413.144196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 147.978 Da; putative annotation: N/A; putative formula: CHN4O3P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201904_SW_2042_neg:scan:5946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334673", "EXTRACTSCAN": "13134", "SCANS": "13134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9801000000-f4561729c18a1309ed39"}, "peaks": [[55.018299, 20.0], [57.034, 25.0], [59.013302, 265.0], [71.002403, 13.0], [71.013496, 999.0], [72.992798, 11.0], [73.029198, 355.0], [75.008499, 17.0], [83.013603, 90.0], [85.029297, 384.0], [87.008598, 30.0], [89.0243, 59.0], [95.013802, 65.0], [97.029503, 23.0], [99.008698, 155.0], [101.0243, 683.0], [113.0243, 612.0], [118.903999, 536.0], [125.0242, 24.0], [129.019302, 19.0], [143.034805, 37.0], [159.0298, 115.0], [161.045395, 279.0], [189.040298, 18.0], [203.144104, 11.0], [221.154404, 27.0], [227.071503, 20.0], [229.085999, 10.0], [247.133408, 17.0], [265.144196, 52.0], [309.022186, 296.0], [309.076996, 15.0], [309.117004, 13.0], [309.134186, 105.0], [309.170288, 66.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 147.8038 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.849000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank01_neg:scan:5630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334674", "EXTRACTSCAN": "13135", "SCANS": "13135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9800000000-07b1504e8fdb60e99e96"}, "peaks": [[55.018299, 24.0], [57.034, 18.0], [59.013302, 344.0], [71.013496, 999.0], [71.024696, 13.0], [72.992798, 11.0], [73.029099, 358.0], [75.008499, 17.0], [83.013603, 90.0], [85.029297, 400.0], [87.008598, 32.0], [89.0243, 62.0], [95.013702, 67.0], [97.029404, 23.0], [99.008698, 156.0], [101.0243, 711.0], [113.0243, 619.0], [116.906998, 10.0], [118.903999, 566.0], [125.0242, 29.0], [129.019196, 15.0], [143.034805, 28.0], [159.029694, 103.0], [161.045395, 233.0], [189.040405, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 416.2039 Da; putative annotation: N/A; putative formula: C25H28N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:10615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334675", "EXTRACTSCAN": "13136", "SCANS": "13136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05aa-5923000000-020d99fe03819f168463"}, "peaks": [[53.775799, 68.0], [57.109901, 79.0], [58.097099, 71.0], [59.013199, 320.0], [61.1945, 78.0], [68.192299, 76.0], [68.645798, 79.0], [69.205399, 85.0], [71.013397, 746.0], [72.376701, 81.0], [73.028999, 118.0], [80.992599, 86.0], [85.029099, 96.0], [86.8713, 85.0], [88.180702, 98.0], [89.0242, 452.0], [99.008698, 110.0], [101.0243, 526.0], [104.825699, 85.0], [113.024498, 244.0], [119.034798, 168.0], [125.024498, 96.0], [127.619797, 95.0], [131.034897, 379.0], [131.349792, 85.0], [137.897507, 74.0], [151.003403, 136.0], [154.983795, 89.0], [159.066193, 454.0], [161.045502, 152.0], [163.075607, 96.0], [165.019302, 192.0], [169.013901, 98.0], [180.042801, 372.0], [187.097595, 192.0], [195.066299, 999.0], [198.492401, 90.0], [202.375702, 90.0], [203.378998, 93.0], [210.086395, 101.0], [211.134293, 323.0], [225.076706, 430.0], [265.144012, 127.0], [311.129211, 97.0], [324.100708, 288.0], [339.123901, 701.0], [340.126892, 166.0], [355.176208, 377.0], [356.180115, 128.0], [416.820801, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 199.7693 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.815000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_F9:scan:63", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334676", "EXTRACTSCAN": "13137", "SCANS": "13137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-7910000000-d6559b76e2089b13598e"}, "peaks": [[50.621601, 135.0], [54.414902, 156.0], [59.013302, 218.0], [63.2411, 163.0], [71.013397, 295.0], [78.918297, 209.0], [87.0084, 394.0], [89.0243, 856.0], [96.960098, 213.0], [99.1054, 189.0], [101.0242, 278.0], [111.009201, 287.0], [113.024902, 297.0], [119.035103, 225.0], [131.0345, 230.0], [149.044907, 238.0], [163.117706, 194.0], [168.991104, 240.0], [169.011398, 999.0], [179.056198, 376.0], [213.003494, 169.0], [232.8172, 185.0], [274.001892, 180.0], [299.532196, 179.0], [348.19931, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 454.169 Da; putative annotation: N/A; putative formula: C24H22N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334677", "EXTRACTSCAN": "13138", "SCANS": "13138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8922000000-5819f6fa5e8ff9e6493e"}, "peaks": [[52.812, 105.0], [59.012699, 561.0], [71.012901, 878.0], [72.346901, 108.0], [76.213501, 113.0], [85.028397, 263.0], [85.813499, 120.0], [87.007797, 147.0], [89.023598, 999.0], [101.023201, 285.0], [113.023499, 884.0], [119.0336, 207.0], [128.034302, 590.0], [130.120102, 93.0], [131.033997, 460.0], [143.0354, 115.0], [145.974701, 152.0], [146.044998, 125.0], [149.044296, 164.0], [164.919998, 114.0], [167.033905, 113.0], [203.139694, 104.0], [207.087204, 827.0], [221.704102, 153.0], [339.128906, 716.0], [352.331085, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 204.0659 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334678", "EXTRACTSCAN": "13139", "SCANS": "13139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-4931010000-7fca12e928138123a1f1"}, "peaks": [[63.271801, 94.0], [66.393303, 105.0], [71.012802, 324.0], [73.028297, 515.0], [83.012497, 161.0], [89.023201, 369.0], [97.028198, 324.0], [101.023499, 949.0], [101.645203, 92.0], [104.184303, 98.0], [113.023102, 392.0], [117.892899, 101.0], [119.033897, 170.0], [125.023201, 200.0], [128.034302, 138.0], [133.648895, 103.0], [143.033905, 374.0], [161.045105, 999.0], [179.055206, 583.0], [203.055893, 233.0], [220.875305, 237.0], [221.066193, 765.0], [263.076691, 186.0], [314.104095, 104.0], [365.113403, 133.0], [383.120392, 591.0], [384.684998, 103.0], [425.128998, 433.0], [527.385376, 120.0], [545.169922, 160.0], [587.181213, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381025-01_C36H54O12_2,7-Octadienoic acid, 6-[[3,4-bis-O-[(2E)-6-hydroxy-2,6-dimethyl-1-oxo-2,7-octadien-1-yl]-beta-D-glucopyranosyl]oxy]-2,6-dimethyl-, (2E)- (delta mass: 1048.467 Da; putative annotation: N/A; putative formula: C62H64N8O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1725.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_RC9_01_8272:scan:393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334679", "EXTRACTSCAN": "13140", "SCANS": "13140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0401119000-95ef139e95e96b05f9e0"}, "peaks": [[113.024002, 39.0], [121.1017, 15.0], [139.112793, 93.0], [143.033997, 11.0], [161.044098, 10.0], [165.091293, 39.0], [183.102493, 384.0], [184.1064, 20.0], [225.113297, 24.0], [327.145203, 179.0], [328.147003, 13.0], [345.153809, 31.0], [493.244507, 150.0], [494.255615, 27.0], [511.254608, 192.0], [512.262024, 26.0], [677.356018, 999.0], [678.357117, 256.0], [679.361328, 37.0], [719.367981, 12.0], [885.419983, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 119.8842 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.925000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096960_n:scan:106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334680", "EXTRACTSCAN": "13141", "SCANS": "13141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ke-4920000000-074ab2ab102021e8f062"}, "peaks": [[59.012299, 69.0], [71.012199, 101.0], [72.991402, 77.0], [73.027802, 42.0], [75.007202, 557.0], [85.027901, 80.0], [87.007401, 64.0], [89.022697, 92.0], [92.926598, 262.0], [94.923401, 121.0], [96.958603, 660.0], [97.027702, 45.0], [98.954597, 73.0], [99.007202, 143.0], [104.033798, 325.0], [105.017899, 662.0], [109.027603, 45.0], [113.022903, 106.0], [120.9534, 125.0], [127.002197, 95.0], [128.034103, 92.0], [129.018097, 110.0], [130.982193, 61.0], [131.033096, 40.0], [131.081604, 66.0], [135.028595, 134.0], [136.938904, 42.0], [137.034302, 49.0], [143.033295, 41.0], [148.948502, 426.0], [149.044495, 83.0], [152.916595, 56.0], [156.902603, 49.0], [157.013107, 127.0], [158.977707, 44.0], [163.060104, 72.0], [164.934402, 51.0], [165.039307, 999.0], [186.928101, 212.0], [187.024506, 44.0], [194.871094, 56.0], [198.124298, 256.0], [216.857895, 50.0], [216.940094, 227.0], [238.888397, 95.0], [242.114197, 482.0], [256.869507, 105.0], [256.898193, 71.0], [284.990692, 47.0], [285.060699, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 224.0844 Da; putative annotation: N/A; putative formula: C8H12N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:3343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334681", "EXTRACTSCAN": "13142", "SCANS": "13142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-3419000000-e88ebf1c1272756cf361"}, "peaks": [[71.014099, 322.0], [72.9935, 15.0], [85.030098, 36.0], [85.066597, 16.0], [86.460403, 13.0], [87.009399, 19.0], [89.025101, 666.0], [101.025497, 310.0], [107.040199, 15.0], [113.025703, 188.0], [119.035797, 253.0], [131.035202, 28.0], [131.071793, 26.0], [136.016693, 32.0], [143.034393, 54.0], [145.029404, 21.0], [151.003403, 30.0], [151.039307, 185.0], [159.314804, 15.0], [161.045197, 56.0], [173.903397, 15.0], [179.054092, 175.0], [225.391693, 16.0], [271.061401, 83.0], [281.081909, 138.0], [293.082886, 59.0], [294.091003, 23.0], [296.10791, 22.0], [307.098602, 29.0], [308.105804, 66.0], [309.077515, 879.0], [323.092499, 300.0], [324.101013, 531.0], [339.12439, 999.0], [357.13559, 175.0], [361.167786, 24.0], [373.503601, 15.0], [565.151428, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 363.0813 Da; putative annotation: N/A; putative formula: C24H14NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334682", "EXTRACTSCAN": "13143", "SCANS": "13143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7900000000-8210b20be8f879f5bfdd"}, "peaks": [[55.017502, 25.0], [59.012501, 320.0], [60.015701, 39.0], [71.012497, 540.0], [72.015701, 76.0], [73.027901, 55.0], [74.710503, 22.0], [74.972801, 30.0], [82.149597, 21.0], [83.012001, 33.0], [84.434502, 25.0], [85.028, 185.0], [86.031403, 32.0], [87.006897, 47.0], [89.017502, 50.0], [89.023003, 988.0], [90.026199, 143.0], [91.797997, 148.0], [95.012299, 86.0], [97.027901, 25.0], [99.007797, 32.0], [101.022903, 430.0], [102.026299, 87.0], [110.983704, 50.0], [113.023102, 999.0], [113.031197, 33.0], [114.026497, 284.0], [115.027, 28.0], [119.0336, 371.0], [119.776398, 24.0], [120.036797, 54.0], [125.022903, 56.0], [131.0336, 84.0], [142.937393, 25.0], [143.033905, 101.0], [149.044006, 28.0], [161.044495, 254.0], [162.047302, 103.0], [179.055099, 420.0], [180.058594, 173.0], [185.021805, 44.0], [199.037399, 54.0], [200.229202, 23.0], [221.066498, 212.0], [222.070206, 119.0], [383.119385, 59.0], [384.122314, 138.0], [408.567413, 23.0], [442.189789, 26.0], [503.174896, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin H2 (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230621_PGH2_ox:scan:2310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334683", "EXTRACTSCAN": "13144", "SCANS": "13144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00sr-0397000000-3cbabc230d5330ec37a1"}, "peaks": [[53.464901, 15.0], [57.0345, 16.0], [57.5322, 15.0], [59.013802, 75.0], [64.656502, 14.0], [76.292397, 14.0], [83.050201, 31.0], [84.664597, 15.0], [107.050301, 21.0], [109.065399, 16.0], [113.096901, 27.0], [119.567703, 15.0], [121.066002, 52.0], [124.053001, 44.0], [126.191803, 16.0], [127.618301, 15.0], [135.044998, 48.0], [135.081497, 61.0], [147.117996, 33.0], [159.081406, 37.0], [161.097305, 28.0], [164.833099, 15.0], [174.104797, 18.0], [179.144608, 18.0], [183.103195, 20.0], [184.869904, 17.0], [189.128494, 366.0], [191.107498, 55.0], [193.159698, 26.0], [206.131607, 56.0], [207.139008, 61.0], [217.160095, 43.0], [229.195999, 114.0], [233.118195, 304.0], [235.169907, 49.0], [243.175797, 19.0], [247.206299, 28.0], [251.128799, 275.0], [253.196396, 22.0], [253.877396, 16.0], [271.206787, 691.0], [273.186188, 86.0], [279.789795, 17.0], [287.201904, 46.0], [289.217194, 299.0], [291.196411, 22.0], [315.196503, 999.0], [331.193298, 28.0], [333.207092, 761.0], [351.217804, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 456.2361 Da; putative annotation: N/A; putative formula: C23H36O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B10_92:scan:1670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334684", "EXTRACTSCAN": "13145", "SCANS": "13145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-9800001000-8cde16795a92080c07b1"}, "peaks": [[53.3302, 177.0], [57.0336, 139.0], [59.0131, 999.0], [62.696701, 156.0], [64.362396, 146.0], [71.0131, 542.0], [85.028801, 285.0], [89.023903, 725.0], [101.023903, 427.0], [103.547897, 173.0], [107.662697, 190.0], [107.924301, 169.0], [113.0243, 628.0], [119.035301, 222.0], [146.660995, 206.0], [157.884094, 207.0], [179.056107, 257.0], [184.900497, 202.0], [185.391693, 198.0], [291.108398, 215.0], [430.121613, 234.0], [578.347229, 221.0], [615.283203, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 71.9398 Da; putative annotation: N/A; putative formula: H-2N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_9:scan:1415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334685", "EXTRACTSCAN": "13146", "SCANS": "13146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-35ec17c53e54965adb06"}, "peaks": [[70.299599, 47.0], [73.027901, 101.0], [79.919403, 51.0], [93.033501, 449.0], [111.044296, 125.0], [127.546898, 49.0], [137.023605, 112.0], [155.034393, 93.0], [173.044601, 999.0], [173.850693, 62.0], [239.692307, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 218.0799 Da; putative annotation: N/A; putative formula: C10H18OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097165_n:scan:1151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334686", "EXTRACTSCAN": "13147", "SCANS": "13147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2920000000-5a118ce26ffcbe10c501"}, "peaks": [[56.035702, 17.0], [57.747101, 14.0], [59.012501, 225.0], [71.012398, 43.0], [73.027901, 23.0], [85.028, 51.0], [89.023003, 21.0], [99.043404, 16.0], [101.022697, 24.0], [106.669197, 16.0], [112.391701, 15.0], [113.023201, 25.0], [115.039001, 23.0], [121.028297, 23.0], [123.007599, 63.0], [124.015099, 182.0], [138.031097, 196.0], [139.038895, 999.0], [145.049194, 25.0], [161.044098, 23.0], [165.054993, 113.0], [181.050201, 25.0], [203.0569, 27.0], [211.095505, 23.0], [283.082611, 402.0], [295.079498, 20.0], [343.103607, 50.0], [412.656891, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 374.303 Da; putative annotation: N/A; putative formula: C21H42O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334687", "EXTRACTSCAN": "13148", "SCANS": "13148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9420020000-c8eabc5938faeef22b7b"}, "peaks": [[54.762699, 161.0], [59.013802, 669.0], [71.013901, 863.0], [85.029602, 394.0], [89.024696, 192.0], [91.458099, 355.0], [91.463501, 368.0], [92.5215, 155.0], [92.589798, 174.0], [96.209999, 147.0], [101.024696, 554.0], [107.251701, 163.0], [113.024101, 227.0], [119.035301, 213.0], [129.572006, 167.0], [154.600296, 183.0], [161.046204, 357.0], [206.418396, 236.0], [227.019104, 210.0], [262.666199, 216.0], [268.01889, 228.0], [507.353912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 398.2303 Da; putative annotation: N/A; putative formula: C21H34O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:3624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334688", "EXTRACTSCAN": "13149", "SCANS": "13149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kii-9210000000-0c5c26fda1a1222bb9c7"}, "peaks": [[57.133499, 208.0], [59.013802, 999.0], [70.3172, 231.0], [71.013802, 802.0], [73.029404, 274.0], [78.958801, 341.0], [81.7202, 270.0], [85.0299, 371.0], [89.024498, 868.0], [101.024399, 476.0], [120.085403, 266.0], [161.045502, 370.0], [201.003296, 303.0], [279.717499, 291.0], [397.100311, 297.0], [448.015503, 457.0], [525.851318, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(5-Chloro-2-methyl-1H-indol-3-yl)ethanamine (delta mass: 58.002 Da; putative annotation: N/A; putative formula: CH2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334689", "EXTRACTSCAN": "13150", "SCANS": "13150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-9c6014d08aa01dcc330d"}, "peaks": [[91.801498, 33.0], [96.958504, 19.0], [99.043701, 17.0], [133.028, 61.0], [134.035507, 20.0], [135.043793, 81.0], [137.022995, 25.0], [139.039307, 10.0], [161.023499, 52.0], [177.018204, 27.0], [179.034103, 97.0], [206.039001, 15.0], [206.057602, 234.0], [207.065399, 999.0], [216.9888, 14.0], [221.080994, 41.0], [221.153702, 20.0], [265.072113, 12.0], [265.146301, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:2445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334690", "EXTRACTSCAN": "13151", "SCANS": "13151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2901000000-60b088931c841f5eb3d7"}, "peaks": [[50.975399, 85.0], [51.380501, 79.0], [53.725399, 73.0], [54.801998, 64.0], [57.331699, 69.0], [58.726398, 70.0], [64.562798, 68.0], [74.042397, 76.0], [91.266098, 66.0], [91.281998, 72.0], [95.012604, 144.0], [99.245903, 71.0], [111.883202, 77.0], [117.818703, 64.0], [118.357399, 69.0], [118.947197, 75.0], [120.682098, 71.0], [122.710701, 65.0], [123.007698, 462.0], [127.072998, 79.0], [127.3927, 81.0], [131.227295, 70.0], [137.490997, 65.0], [138.031006, 571.0], [147.602005, 72.0], [153.054596, 157.0], [153.355499, 74.0], [165.972702, 84.0], [166.997696, 99.0], [175.362305, 86.0], [182.021194, 487.0], [194.784393, 86.0], [197.044693, 999.0], [198.697601, 81.0], [217.502197, 141.0], [217.510605, 104.0], [344.281006, 80.0], [349.695312, 74.0], [350.751404, 67.0], [351.542603, 80.0], [357.684814, 66.0], [358.673004, 70.0], [366.773712, 73.0], [367.74881, 69.0], [383.419891, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranose, 6-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate) (delta mass: 446.1925 Da; putative annotation: N/A; putative formula: C14H39N6P5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "907.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:9962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334691", "EXTRACTSCAN": "13152", "SCANS": "13152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-3920200000-09095f43e37eb3fcb790"}, "peaks": [[51.91, 61.0], [51.942902, 65.0], [57.822102, 77.0], [59.012901, 85.0], [62.419601, 79.0], [63.986301, 71.0], [65.286499, 70.0], [65.451698, 67.0], [70.1017, 70.0], [72.902603, 81.0], [73.217598, 76.0], [95.228104, 82.0], [107.374901, 81.0], [110.808403, 80.0], [123.008499, 230.0], [125.0243, 256.0], [147.0448, 203.0], [151.003601, 380.0], [161.060898, 263.0], [169.014099, 999.0], [211.025299, 185.0], [211.555496, 97.0], [220.735794, 89.0], [228.100906, 122.0], [285.976105, 122.0], [461.108307, 504.0], [463.0513, 91.0], [530.390198, 114.0], [542.595581, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-O-((3.beta.,5.Xi.,9.Xi.,18.Xi.)-3-((2-O-Hexopyranosylpentopyranosyl)oxy)-29-hydroxy-28,29-dioxoolean-12-en-28-yl)hexopyranose (delta mass: 46.033 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.508000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8497:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334692", "EXTRACTSCAN": "13153", "SCANS": "13153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0000103902-aede057f7c8b8cd61703"}, "peaks": [[85.029602, 16.0], [101.026497, 18.0], [113.024597, 32.0], [161.043503, 26.0], [191.056503, 12.0], [441.338898, 264.0], [442.344391, 21.0], [485.332214, 13.0], [527.34082, 35.0], [585.377197, 36.0], [603.389221, 481.0], [604.396484, 54.0], [629.375122, 13.0], [647.376587, 14.0], [661.399719, 26.0], [671.378906, 11.0], [689.390625, 66.0], [690.395081, 12.0], [735.431213, 261.0], [736.433777, 27.0], [779.423584, 999.0], [780.42627, 218.0], [781.434326, 21.0], [793.441284, 16.0], [821.427917, 128.0], [822.438171, 31.0], [941.476929, 292.0], [942.473572, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid (delta mass: 192.063 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:3137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334693", "EXTRACTSCAN": "13154", "SCANS": "13154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0906000000-fb6742896eca34177a4a"}, "peaks": [[135.044998, 14.0], [161.024902, 19.0], [179.034897, 44.0], [191.056198, 999.0], [353.088013, 765.0], [707.181824, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ac-Asp-Glu (delta mass: 132.055 Da; putative annotation: N/A; putative formula: C5H4N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M4-0803-NEG:scan:2250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334694", "EXTRACTSCAN": "13155", "SCANS": "13155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0981000000-48897c5f4de2e84a6281"}, "peaks": [[96.008202, 133.0], [128.035797, 938.0], [129.698395, 77.0], [155.041702, 141.0], [171.042496, 59.0], [182.047104, 61.0], [254.081696, 144.0], [285.072296, 999.0], [303.083008, 79.0], [327.075195, 122.0], [435.111694, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 89.9723 Da; putative annotation: N/A; putative formula: CH2N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334695", "EXTRACTSCAN": "13156", "SCANS": "13156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0569000000-2d4e6647aabc5a0c62d9"}, "peaks": [[99.058701, 23.0], [128.035797, 156.0], [143.046295, 301.0], [160.004898, 44.0], [179.042297, 123.0], [210.089294, 200.0], [254.071701, 275.0], [272.085602, 380.0], [304.069489, 120.0], [306.078491, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-3-methoxyphenyl .beta.-D-glucopyranoside (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:4468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334696", "EXTRACTSCAN": "13157", "SCANS": "13157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2920000000-da7fc9b324876f1d9871"}, "peaks": [[67.682701, 84.0], [67.791, 87.0], [70.547501, 90.0], [71.013397, 125.0], [72.077797, 77.0], [72.644897, 76.0], [74.635902, 94.0], [80.079697, 82.0], [91.159698, 91.0], [102.8703, 95.0], [103.280602, 89.0], [113.024597, 143.0], [123.009102, 266.0], [131.764297, 104.0], [137.025208, 109.0], [138.032196, 999.0], [139.035599, 101.0], [139.040298, 335.0], [174.095093, 100.0], [181.050598, 107.0], [195.051193, 101.0], [219.975494, 100.0], [220.502701, 103.0], [220.529007, 111.0], [224.209198, 106.0], [254.382706, 104.0], [255.763702, 105.0], [301.092987, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 97.9836 Da; putative annotation: N/A; putative formula: C4H4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334697", "EXTRACTSCAN": "13158", "SCANS": "13158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-9505000000-89a3cc37a6ab6ea79c36"}, "peaks": [[59.012299, 35.0], [70.028198, 19.0], [71.012299, 40.0], [74.023003, 13.0], [78.957497, 333.0], [85.027901, 21.0], [86.023102, 34.0], [87.006897, 20.0], [89.022797, 31.0], [95.012199, 12.0], [96.958603, 99.0], [96.967903, 999.0], [101.022499, 15.0], [104.033997, 11.0], [112.038696, 28.0], [113.022598, 166.0], [116.033699, 60.0], [124.005699, 32.0], [128.033798, 30.0], [130.049103, 18.0], [138.977997, 48.0], [146.044098, 49.0], [158.044098, 120.0], [161.043701, 39.0], [170.0439, 14.0], [171.004395, 20.0], [190.060699, 12.0], [198.999405, 269.0], [234.049393, 13.0], [244.092102, 19.0], [245.0401, 11.0], [278.085785, 54.0], [282.035889, 64.0], [300.046814, 828.0], [300.117188, 37.0], [301.050201, 17.0], [363.092499, 14.0], [380.117401, 18.0], [398.075012, 11.0], [398.126709, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 136.0779 Da; putative annotation: N/A; putative formula: C9H13O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098480_n:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334698", "EXTRACTSCAN": "13159", "SCANS": "13159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9634000000-8c971441c02f0637cbb3"}, "peaks": [[59.012402, 78.0], [61.9869, 25.0], [71.012299, 70.0], [72.9571, 27.0], [72.991699, 66.0], [78.957603, 460.0], [81.555496, 25.0], [85.008698, 41.0], [85.028, 123.0], [86.261803, 27.0], [88.3657, 24.0], [89.022697, 36.0], [95.012604, 38.0], [96.959, 194.0], [96.968201, 999.0], [99.007401, 38.0], [101.003998, 45.0], [101.023102, 37.0], [113.0233, 319.0], [115.019501, 136.0], [117.017899, 34.0], [124.005997, 98.0], [126.903297, 41.0], [129.0186, 42.0], [131.0336, 73.0], [133.013504, 44.0], [138.979294, 45.0], [154.9272, 206.0], [157.030701, 119.0], [168.991196, 35.0], [171.029404, 30.0], [171.046097, 45.0], [173.025803, 42.0], [180.906006, 28.0], [182.1875, 25.0], [187.041199, 36.0], [190.186996, 30.0], [198.904404, 35.0], [199.000198, 78.0], [207.050903, 105.0], [233.047394, 148.0], [259.022705, 536.0], [278.872894, 84.0], [296.883911, 118.0], [300.859802, 39.0], [305.067902, 130.0], [322.84671, 84.0], [335.079498, 73.0], [340.849091, 83.0], [395.099609, 771.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 131.0694 Da; putative annotation: N/A; putative formula: C4H9N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_CordSerum:scan:794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334699", "EXTRACTSCAN": "13160", "SCANS": "13160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01px-6905000000-258e28b8f517e69a2f1b"}, "peaks": [[51.075199, 39.0], [52.413601, 38.0], [52.432899, 33.0], [59.013599, 75.0], [59.838299, 40.0], [64.302101, 41.0], [66.674103, 41.0], [71.013603, 151.0], [76.084099, 45.0], [76.492401, 50.0], [87.0215, 49.0], [88.040199, 653.0], [88.987602, 61.0], [89.0243, 280.0], [91.926903, 51.0], [92.063103, 49.0], [92.655098, 43.0], [101.0242, 214.0], [103.920097, 87.0], [113.024101, 401.0], [113.393402, 52.0], [119.034698, 102.0], [130.061996, 724.0], [143.034805, 103.0], [152.003098, 57.0], [161.045502, 482.0], [179.055695, 264.0], [188.579193, 69.0], [221.066605, 180.0], [256.015503, 50.0], [300.0047, 276.0], [343.99411, 999.0], [344.031189, 84.0], [388.64621, 48.0], [397.32959, 47.0], [397.923004, 49.0], [449.241913, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 212.2289 Da; putative annotation: N/A; putative formula: C13H28N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083706:PRM_P20_B12_30894_6_G1_Neg_yes:scan:2212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334700", "EXTRACTSCAN": "13161", "SCANS": "13161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9211000000-b73cd7d7d2024a64c36b"}, "peaks": [[52.650902, 139.0], [54.6325, 133.0], [59.008801, 999.0], [60.7104, 149.0], [63.730099, 167.0], [70.617996, 337.0], [71.008598, 675.0], [76.371498, 141.0], [77.500504, 155.0], [77.738899, 149.0], [79.309196, 156.0], [79.535202, 138.0], [80.961197, 178.0], [89.021896, 327.0], [113.024002, 216.0], [117.012703, 136.0], [119.034599, 233.0], [135.030807, 186.0], [179.055405, 227.0], [211.134598, 616.0], [318.588287, 216.0], [386.505402, 155.0], [391.197998, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 606.2477 Da; putative annotation: N/A; putative formula: C27H42O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334701", "EXTRACTSCAN": "13162", "SCANS": "13162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-2906510000-bfc45d1edc16615d3501"}, "peaks": [[71.012703, 151.0], [74.742302, 42.0], [87.007698, 295.0], [89.023399, 116.0], [96.724297, 40.0], [98.209, 48.0], [101.023399, 136.0], [102.672096, 44.0], [108.079399, 42.0], [113.0233, 165.0], [115.075401, 677.0], [119.033997, 113.0], [129.091095, 252.0], [130.128296, 45.0], [144.651901, 42.0], [157.085907, 60.0], [157.138794, 40.0], [161.044601, 137.0], [167.217499, 46.0], [179.055603, 155.0], [183.063202, 318.0], [239.581696, 44.0], [243.035904, 72.0], [277.129089, 46.0], [303.510895, 196.0], [323.097198, 320.0], [341.108093, 914.0], [363.089111, 92.0], [380.684387, 54.0], [409.096893, 191.0], [419.274506, 46.0], [439.181, 999.0], [461.162292, 60.0], [507.168793, 300.0], [613.517578, 49.0], [743.604126, 47.0], [757.357788, 42.0], [813.391296, 51.0], [848.473572, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 792.4145 Da; putative annotation: N/A; putative formula: C44H56N8O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334702", "EXTRACTSCAN": "13163", "SCANS": "13163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6910001002-81d1b793a62a2af291f1"}, "peaks": [[71.012703, 693.0], [72.992104, 12.0], [73.028397, 181.0], [75.007698, 14.0], [83.012703, 90.0], [85.028397, 206.0], [87.007698, 87.0], [89.0233, 686.0], [95.012703, 55.0], [97.028397, 53.0], [99.007698, 57.0], [101.0233, 935.0], [103.038902, 38.0], [111.007797, 54.0], [113.0233, 574.0], [115.038902, 53.0], [119.033897, 391.0], [124.015503, 11.0], [125.023399, 57.0], [127.039001, 13.0], [129.018204, 29.0], [131.033905, 160.0], [141.018402, 35.0], [143.033997, 173.0], [143.039993, 11.0], [145.049606, 10.0], [149.044495, 30.0], [159.029007, 63.0], [161.044601, 327.0], [163.060303, 41.0], [179.055298, 167.0], [205.070908, 46.0], [221.066101, 272.0], [247.081604, 35.0], [263.076508, 28.0], [383.207794, 12.0], [465.197388, 13.0], [465.285004, 21.0], [483.295898, 146.0], [627.338318, 85.0], [629.353027, 25.0], [645.348572, 340.0], [773.398499, 12.0], [789.39032, 23.0], [791.407593, 163.0], [807.402771, 87.0], [953.459106, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 85.7371 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.899000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334703", "EXTRACTSCAN": "13164", "SCANS": "13164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wbi-6921020000-cb2c42b1f88aedd250fc"}, "peaks": [[51.028, 73.0], [52.402901, 78.0], [59.0135, 413.0], [61.988201, 148.0], [71.013802, 150.0], [73.7425, 63.0], [84.009003, 330.0], [85.004303, 338.0], [89.024597, 559.0], [93.9207, 77.0], [101.024498, 481.0], [103.195999, 75.0], [112.985802, 999.0], [113.024399, 306.0], [149.986801, 74.0], [155.991302, 131.0], [161.044998, 176.0], [179.056503, 928.0], [180.973495, 82.0], [221.0681, 561.0], [233.126999, 85.0], [248.961899, 327.0], [305.018188, 163.0], [306.046112, 124.0], [307.023987, 87.0], [475.006409, 135.0], [503.161011, 608.0], [504.16629, 278.0], [589.135315, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 253.1679 Da; putative annotation: N/A; putative formula: C14H23NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A3:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334704", "EXTRACTSCAN": "13165", "SCANS": "13165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9702000000-6ab18baee513d9cc8585"}, "peaks": [[55.018101, 49.0], [59.0131, 415.0], [62.6945, 40.0], [67.154198, 43.0], [71.013397, 894.0], [73.0289, 304.0], [83.013496, 116.0], [85.029099, 416.0], [89.0242, 285.0], [91.919296, 72.0], [95.014, 71.0], [98.037003, 40.0], [99.008598, 97.0], [101.024399, 999.0], [102.789803, 52.0], [113.024498, 483.0], [119.034897, 120.0], [133.488907, 51.0], [143.034698, 69.0], [159.029999, 118.0], [161.0457, 605.0], [209.155594, 107.0], [371.207397, 788.0], [414.213287, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 30.0 eV (delta mass: 16.9902 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334705", "EXTRACTSCAN": "13166", "SCANS": "13166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0943000000-74952b2ccabc5610e578"}, "peaks": [[97.635399, 34.0], [101.023598, 130.0], [107.591797, 41.0], [113.024101, 124.0], [119.034103, 176.0], [127.038696, 64.0], [131.034393, 113.0], [143.033997, 140.0], [151.038605, 58.0], [161.044403, 148.0], [173.547302, 282.0], [179.054794, 919.0], [215.032196, 74.0], [221.065201, 999.0], [267.850586, 58.0], [325.112213, 746.0], [353.333191, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 381.1423 Da; putative annotation: N/A; putative formula: C18H23NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_B1:scan:994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334706", "EXTRACTSCAN": "13167", "SCANS": "13167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9210000000-c2ad00622047aababb09"}, "peaks": [[51.909801, 112.0], [59.013302, 344.0], [70.345001, 110.0], [71.013298, 642.0], [89.0242, 999.0], [89.500801, 121.0], [92.992104, 111.0], [99.009399, 128.0], [101.799698, 146.0], [125.024803, 297.0], [131.035706, 200.0], [149.046204, 149.0], [260.053589, 157.0], [293.088898, 146.0], [333.837799, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorin (delta mass: 162.0323 Da; putative annotation: N/A; putative formula: C2H6N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:6984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334707", "EXTRACTSCAN": "13168", "SCANS": "13168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-2950000000-aab00722ca4a15942a4c"}, "peaks": [[50.1954, 53.0], [51.615601, 59.0], [52.5947, 55.0], [52.8689, 51.0], [57.034401, 151.0], [57.473598, 60.0], [59.013802, 152.0], [65.003403, 89.0], [71.015701, 102.0], [73.029404, 74.0], [81.034897, 51.0], [83.014, 100.0], [85.881104, 58.0], [99.925797, 92.0], [101.024498, 80.0], [102.803497, 59.0], [103.920197, 70.0], [105.1866, 62.0], [107.013802, 188.0], [107.1185, 62.0], [109.029602, 97.0], [110.006302, 59.0], [117.034203, 60.0], [121.029404, 84.0], [125.024399, 999.0], [133.029602, 80.0], [135.044998, 497.0], [139.432297, 68.0], [151.003601, 752.0], [152.007401, 114.0], [161.024002, 339.0], [165.019501, 92.0], [165.641998, 64.0], [167.269302, 55.0], [202.310501, 67.0], [211.042007, 88.0], [227.071594, 275.0], [228.075607, 68.0], [274.166412, 65.0], [285.040405, 575.0], [287.056, 893.0], [288.061096, 156.0], [413.72821, 93.0], [449.109711, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 208.0741 Da; putative annotation: N/A; putative formula: C6H9N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_086:scan:1705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334708", "EXTRACTSCAN": "13169", "SCANS": "13169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-7900000000-2c6e7828703b190421b0"}, "peaks": [[57.033501, 599.0], [59.012901, 787.0], [71.0131, 294.0], [72.991997, 999.0], [73.028702, 477.0], [75.008003, 413.0], [80.964203, 328.0], [83.049103, 333.0], [85.028702, 386.0], [87.0075, 930.0], [87.044197, 348.0], [95.050003, 332.0], [97.028198, 337.0], [97.064598, 248.0], [99.007599, 267.0], [99.043701, 335.0], [101.023903, 366.0], [109.028, 241.0], [109.065201, 418.0], [111.043297, 358.0], [113.023399, 365.0], [113.059097, 251.0], [121.064102, 238.0], [123.044296, 326.0], [125.059402, 418.0], [127.038803, 307.0], [129.065399, 300.0], [135.079895, 317.0], [137.059601, 381.0], [139.037796, 260.0], [139.075897, 335.0], [147.080399, 234.0], [149.060303, 288.0], [149.096405, 300.0], [151.075104, 274.0], [153.054504, 209.0], [155.035599, 253.0], [161.0979, 298.0], [163.075607, 331.0], [163.110596, 302.0], [165.055801, 207.0], [165.089493, 317.0], [178.253998, 255.0], [189.0896, 369.0], [189.126297, 278.0], [191.106598, 270.0], [207.139099, 258.0], [225.076706, 235.0], [233.115906, 268.0], [299.136292, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 374.1721 Da; putative annotation: N/A; putative formula: C15H27N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097061_n:scan:1048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334709", "EXTRACTSCAN": "13170", "SCANS": "13170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9613000000-e83c5338838aee69b3b5"}, "peaks": [[53.323799, 80.0], [57.500401, 71.0], [59.009998, 94.0], [59.012402, 999.0], [71.012398, 572.0], [73.028, 118.0], [78.568802, 87.0], [86.097099, 84.0], [89.022903, 758.0], [101.022903, 435.0], [112.9282, 88.0], [112.984299, 240.0], [113.023003, 224.0], [119.0336, 257.0], [125.0233, 119.0], [145.085693, 149.0], [151.039597, 110.0], [165.054794, 156.0], [172.337601, 83.0], [187.008408, 89.0], [195.065994, 163.0], [213.074493, 184.0], [243.123398, 193.0], [292.941406, 96.0], [337.740387, 92.0], [343.121613, 139.0], [358.14151, 154.0], [359.150696, 202.0], [373.165497, 489.0], [425.112488, 138.0], [553.234924, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 169.1177 Da; putative annotation: N/A; putative formula: C4H11N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334710", "EXTRACTSCAN": "13171", "SCANS": "13171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7900000000-f66ee450a53c0eab08b4"}, "peaks": [[52.447701, 10.0], [54.8745, 11.0], [55.0177, 11.0], [57.033199, 81.0], [58.036499, 25.0], [59.012501, 338.0], [60.0158, 59.0], [60.542999, 11.0], [61.365398, 12.0], [66.026398, 13.0], [71.012398, 175.0], [72.0159, 31.0], [72.624802, 12.0], [72.991699, 45.0], [73.028, 24.0], [75.007401, 93.0], [76.010597, 18.0], [79.955803, 20.0], [83.012299, 14.0], [85.022903, 12.0], [85.028, 490.0], [86.031403, 169.0], [87.007401, 61.0], [89.022903, 61.0], [91.057404, 12.0], [95.012497, 105.0], [96.0158, 30.0], [99.007301, 133.0], [100.010803, 42.0], [103.002403, 39.0], [112.946404, 12.0], [113.023201, 317.0], [114.026497, 144.0], [115.002296, 34.0], [117.017799, 44.0], [118.021599, 12.0], [129.018005, 19.0], [145.079697, 14.0], [148.872299, 14.0], [160.101303, 14.0], [167.092407, 23.0], [167.106903, 605.0], [168.110199, 999.0], [168.131607, 17.0], [175.024399, 32.0], [176.026794, 26.0], [284.439087, 14.0], [344.14621, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1aS,1bS,2S,5aR,6S,6aS)-6-((3-O-Acetyl-6-deoxy-2-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)-.alpha.-L-mannopyranosyl)oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl 2-O-acetyl-.beta.-D-glucopyranoside (delta mass: 23.0069 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_GE3_01_8226:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334711", "EXTRACTSCAN": "13172", "SCANS": "13172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0400104900-562f2194414e80ceca46"}, "peaks": [[137.032303, 33.0], [138.451294, 11.0], [143.992706, 24.0], [145.029007, 251.0], [146.034393, 23.0], [163.040497, 201.0], [249.080704, 16.0], [255.115005, 14.0], [309.084991, 37.0], [352.114197, 25.0], [359.090393, 22.0], [393.115295, 18.0], [418.692596, 11.0], [419.133698, 107.0], [443.153198, 15.0], [471.125, 13.0], [515.133606, 12.0], [673.382874, 10.0], [677.207703, 369.0], [678.207581, 127.0], [679.223083, 14.0], [695.218811, 111.0], [737.230713, 999.0], [738.234375, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 384.2498 Da; putative annotation: N/A; putative formula: C18H28N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334712", "EXTRACTSCAN": "13173", "SCANS": "13173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9600100000-d59e06fee11e1f56e784"}, "peaks": [[57.034401, 229.0], [59.013699, 716.0], [59.592499, 141.0], [60.343498, 139.0], [67.111504, 167.0], [70.667801, 148.0], [71.013802, 863.0], [73.029503, 478.0], [75.551201, 157.0], [83.013901, 195.0], [85.029701, 334.0], [89.024399, 326.0], [101.024498, 999.0], [110.732498, 171.0], [113.0242, 459.0], [156.906601, 228.0], [161.045502, 536.0], [181.684601, 196.0], [181.990494, 210.0], [286.5755, 190.0], [401.254791, 552.0], [533.294617, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 111.9769 Da; putative annotation: N/A; putative formula: C8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:QC5:scan:3530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334713", "EXTRACTSCAN": "13174", "SCANS": "13174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-2900000000-57c8074a82045284467e"}, "peaks": [[50.252701, 18.0], [53.432201, 24.0], [55.400902, 20.0], [62.147202, 21.0], [77.271103, 25.0], [85.027802, 159.0], [86.968399, 48.0], [87.007103, 491.0], [92.188004, 29.0], [92.193001, 33.0], [97.755699, 24.0], [104.725899, 28.0], [111.007202, 999.0], [111.6511, 25.0], [125.034203, 47.0], [126.987503, 152.0], [128.9664, 76.0], [129.017899, 60.0], [132.979401, 26.0], [135.681595, 24.0], [141.040405, 290.0], [150.999695, 52.0], [169.010605, 35.0], [173.007797, 50.0], [191.005905, 16.0], [191.0186, 729.0], [198.972595, 190.0], [213.001907, 34.0], [214.376099, 27.0], [247.561005, 24.0], [249.070602, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(3,4-Difluorophenyl)-6,7-dimethyl-3,4-dihydro-2(1H)-quinolinone (delta mass: 129.0508 Da; putative annotation: N/A; putative formula: C4H7N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334714", "EXTRACTSCAN": "13175", "SCANS": "13175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-066c87ad2fce4a6c09ae"}, "peaks": [[113.021599, 19.0], [113.022797, 27.0], [113.023903, 24.0], [113.025002, 15.0], [211.018402, 11.0], [224.067795, 13.0], [224.070908, 25.0], [224.074097, 35.0], [224.077301, 29.0], [224.080505, 17.0], [239.040298, 11.0], [239.043793, 24.0], [239.047302, 38.0], [239.050797, 37.0], [239.054306, 24.0], [239.0578, 12.0], [242.081299, 12.0], [242.0849, 18.0], [242.088394, 16.0], [286.083008, 16.0], [286.087494, 22.0], [286.092102, 33.0], [286.09671, 105.0], [286.101288, 353.0], [286.105896, 679.0], [286.110504, 999.0], [286.115112, 916.0], [286.11969, 570.0], [286.124298, 250.0], [286.128906, 69.0], [286.133514, 24.0], [286.138, 20.0], [286.142609, 12.0], [415.071503, 12.0], [415.079498, 19.0], [415.087494, 22.0], [415.095612, 15.0], [415.180695, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 324.0114 Da; putative annotation: N/A; putative formula: C13H8O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:5591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334715", "EXTRACTSCAN": "13176", "SCANS": "13176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9540700000-308c399da4b28b6036e1"}, "peaks": [[56.181, 148.0], [56.823002, 140.0], [62.165199, 169.0], [62.2771, 173.0], [69.218399, 193.0], [73.485603, 172.0], [75.730698, 168.0], [79.041298, 171.0], [84.716698, 202.0], [91.912399, 314.0], [91.915001, 317.0], [95.809601, 155.0], [119.043404, 194.0], [123.073601, 207.0], [137.853806, 179.0], [161.4702, 182.0], [169.014404, 442.0], [192.523102, 187.0], [233.934402, 193.0], [242.834793, 198.0], [243.988602, 226.0], [260.032501, 224.0], [275.019714, 331.0], [350.496887, 207.0], [405.045807, 516.0], [446.997498, 253.0], [449.035095, 999.0], [450.037292, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 162.0519 Da; putative annotation: N/A; putative formula: C3H2N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087006:20200208_DOM_IB_SZ_1_neg:scan:77", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334716", "EXTRACTSCAN": "13177", "SCANS": "13177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3901111000-5adf03e9b0958d577102"}, "peaks": [[53.372898, 173.0], [55.446899, 168.0], [55.449299, 195.0], [74.219803, 194.0], [78.1772, 180.0], [96.959801, 201.0], [113.024101, 437.0], [125.083801, 214.0], [139.835495, 231.0], [150.934601, 212.0], [153.689407, 207.0], [161.045303, 999.0], [179.055893, 480.0], [197.012299, 176.0], [267.23941, 215.0], [341.107605, 641.0], [438.109192, 205.0], [438.200897, 243.0], [495.740387, 190.0], [503.164886, 632.0], [665.214722, 526.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro-ferulic acid sulfate (delta mass: 210.4769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S003:scan:5372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334717", "EXTRACTSCAN": "13178", "SCANS": "13178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0790500000-e2b75e7c7d98650f3450"}, "peaks": [[108.024696, 39.0], [109.028099, 116.0], [123.008598, 14.0], [123.046097, 82.0], [127.048599, 56.0], [129.018097, 56.0], [135.046997, 57.0], [136.0522, 115.0], [153.029205, 234.0], [162.027405, 109.0], [173.089996, 49.0], [181.039795, 50.0], [188.985199, 237.0], [195.066299, 541.0], [196.060898, 71.0], [197.065094, 35.0], [202.024399, 35.0], [215.105103, 63.0], [216.024307, 73.0], [216.106293, 18.0], [243.061096, 297.0], [244.068497, 57.0], [248.0224, 78.0], [251.041397, 20.0], [256.01239, 29.0], [275.020996, 999.0], [275.069611, 317.0], [276.030487, 153.0], [277.019287, 82.0], [277.062805, 62.0], [293.041504, 85.0], [315.069794, 66.0], [392.049194, 98.0], [479.090607, 121.0], [480.103912, 27.0], [480.137909, 81.0], [481.145111, 244.0], [482.111908, 81.0], [482.13559, 121.0], [483.130402, 217.0], [483.154785, 217.0], [483.198212, 27.0], [484.173889, 27.0], [485.043213, 109.0], [485.139587, 109.0], [485.189392, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 363.0864 Da; putative annotation: N/A; putative formula: C20H17N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "704.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_14_HILICneg:scan:14317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334718", "EXTRACTSCAN": "13179", "SCANS": "13179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0is1-4933030000-8b03b2fb43747594e8fe"}, "peaks": [[59.0144, 320.0], [62.323601, 178.0], [71.014297, 181.0], [73.029999, 374.0], [89.024902, 405.0], [97.030403, 182.0], [101.025002, 596.0], [102.6856, 167.0], [113.024803, 338.0], [119.146698, 146.0], [143.036499, 166.0], [161.046997, 999.0], [162.048706, 354.0], [179.056702, 471.0], [218.214005, 154.0], [221.067001, 606.0], [222.069901, 331.0], [341.112793, 200.0], [342.110199, 243.0], [383.11911, 368.0], [384.125885, 364.0], [546.177429, 509.0], [547.176575, 184.0], [588.194885, 398.0], [704.185974, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 520.3613 Da; putative annotation: N/A; putative formula: C27H52O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:12575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334719", "EXTRACTSCAN": "13180", "SCANS": "13180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-7900000000-38645de11b2aeae18c5d"}, "peaks": [[59.013199, 600.0], [65.407997, 36.0], [68.9674, 39.0], [71.013298, 499.0], [73.028999, 142.0], [74.937103, 34.0], [78.063004, 43.0], [81.839203, 44.0], [83.013298, 51.0], [85.029099, 152.0], [87.0084, 56.0], [87.388901, 35.0], [89.024101, 626.0], [95.013496, 43.0], [99.008499, 44.0], [101.0242, 999.0], [104.180496, 39.0], [112.985603, 99.0], [113.024399, 536.0], [119.035004, 156.0], [125.024399, 84.0], [125.791603, 38.0], [129.931503, 48.0], [131.035004, 50.0], [131.110992, 45.0], [134.654404, 43.0], [134.819305, 37.0], [138.999405, 37.0], [143.035004, 153.0], [145.147507, 39.0], [160.417496, 38.0], [161.045593, 365.0], [171.102707, 77.0], [179.056107, 73.0], [181.748993, 50.0], [185.396393, 40.0], [187.266205, 44.0], [221.066696, 67.0], [245.066498, 44.0], [262.392609, 50.0], [270.75119, 43.0], [277.026703, 46.0], [375.371796, 44.0], [419.210999, 47.0], [431.946899, 57.0], [465.409393, 53.0], [491.359009, 67.0], [549.840576, 50.0], [653.4104, 148.0], [654.41217, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 770.4465 Da; putative annotation: N/A; putative formula: C39H50N18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.492000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334720", "EXTRACTSCAN": "13181", "SCANS": "13181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-8900000000-5605994e808d5fe0ed2e"}, "peaks": [[71.0084, 59.0], [71.012802, 718.0], [73.028503, 58.0], [85.028503, 186.0], [87.0075, 66.0], [89.023399, 999.0], [89.535301, 40.0], [95.012901, 87.0], [95.850601, 37.0], [97.028503, 47.0], [101.023399, 545.0], [103.110497, 39.0], [113.023399, 588.0], [119.033798, 193.0], [122.162804, 40.0], [125.023804, 94.0], [131.034195, 109.0], [142.026001, 58.0], [143.033798, 193.0], [149.045197, 73.0], [155.0354, 51.0], [161.045105, 254.0], [179.055893, 211.0], [232.987503, 42.0], [303.153412, 132.0], [419.086395, 45.0], [430.222687, 49.0], [437.968903, 43.0], [525.353882, 64.0], [723.438599, 102.0], [885.488281, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 840.4885 Da; putative annotation: N/A; putative formula: C45H68N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1001.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334721", "EXTRACTSCAN": "13182", "SCANS": "13182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9800000000-15482321653ae6b5f8d6"}, "peaks": [[71.012901, 767.0], [71.016502, 14.0], [72.992104, 38.0], [73.028503, 51.0], [73.1521, 10.0], [81.033897, 10.0], [83.012901, 68.0], [85.028503, 196.0], [85.093903, 11.0], [87.007599, 31.0], [89.023499, 999.0], [89.028801, 20.0], [95.012901, 123.0], [97.028801, 51.0], [99.007698, 22.0], [99.0439, 18.0], [101.023399, 586.0], [101.031197, 18.0], [109.028999, 13.0], [111.007896, 15.0], [113.023399, 505.0], [113.032402, 25.0], [116.927803, 20.0], [119.033997, 163.0], [124.015701, 19.0], [125.023499, 78.0], [126.903702, 18.0], [127.038696, 19.0], [131.034302, 96.0], [137.023102, 15.0], [142.026199, 95.0], [143.033997, 192.0], [149.045105, 63.0], [155.0345, 25.0], [161.030807, 19.0], [161.0448, 245.0], [179.055298, 81.0], [217.071304, 12.0], [219.160202, 63.0], [410.850586, 15.0], [519.589478, 13.0], [525.369629, 11.0], [595.402588, 79.0], [661.43457, 32.0], [793.478821, 141.0], [805.474121, 18.0], [823.486206, 25.0], [955.52887, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 788.3668 Da; putative annotation: N/A; putative formula: C39H56N4O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334722", "EXTRACTSCAN": "13183", "SCANS": "13183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q4r-9600000001-389d2ae4ec6feed5c33c"}, "peaks": [[51.657799, 70.0], [59.0131, 999.0], [71.013397, 584.0], [73.028801, 109.0], [75.177803, 82.0], [78.361702, 75.0], [83.013496, 108.0], [83.1754, 81.0], [85.029099, 384.0], [87.008499, 152.0], [89.0242, 494.0], [101.0243, 587.0], [113.0243, 326.0], [119.035004, 200.0], [122.415802, 83.0], [125.024498, 214.0], [143.034897, 147.0], [144.7789, 84.0], [161.045807, 180.0], [179.056595, 329.0], [221.066406, 316.0], [794.574219, 122.0], [967.423889, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 580.3451 Da; putative annotation: N/A; putative formula: C41H44N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334723", "EXTRACTSCAN": "13184", "SCANS": "13184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kga-9510002000-7afd309e959606c46566"}, "peaks": [[56.3526, 126.0], [56.8895, 160.0], [59.013199, 999.0], [59.015499, 174.0], [62.664501, 135.0], [69.254601, 161.0], [71.013199, 702.0], [79.393097, 142.0], [85.028702, 270.0], [87.403397, 152.0], [89.024002, 618.0], [91.8918, 162.0], [95.460197, 127.0], [101.024101, 633.0], [101.8909, 139.0], [113.0242, 375.0], [119.034698, 187.0], [120.919296, 136.0], [128.662994, 171.0], [137.867203, 135.0], [144.957397, 138.0], [179.056, 395.0], [221.067001, 309.0], [229.2005, 151.0], [340.902802, 152.0], [451.557312, 195.0], [537.327881, 228.0], [699.380371, 948.0], [743.609619, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 681.5521 Da; putative annotation: N/A; putative formula: C44H75NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.608000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098432_n:scan:2980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334724", "EXTRACTSCAN": "13185", "SCANS": "13185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-8900000000-36d6112e01f2007b2b98"}, "peaks": [[55.857399, 161.0], [59.012402, 999.0], [61.446899, 143.0], [63.459702, 168.0], [71.012199, 567.0], [85.028099, 205.0], [85.3489, 183.0], [89.022797, 698.0], [101.022903, 748.0], [113.023201, 483.0], [117.0718, 201.0], [119.033798, 238.0], [130.763199, 203.0], [143.034103, 236.0], [143.885605, 200.0], [144.811493, 184.0], [151.146103, 199.0], [154.897598, 170.0], [174.047607, 180.0], [179.054199, 224.0], [303.250092, 192.0], [531.26239, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU092751 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 27.0572 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:3418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334725", "EXTRACTSCAN": "13186", "SCANS": "13186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0290000000-9cac163741675fae4820"}, "peaks": [[57.643002, 11.0], [59.013699, 13.0], [64.2836, 13.0], [69.808502, 11.0], [71.449997, 11.0], [76.323799, 11.0], [80.794899, 11.0], [87.7966, 12.0], [93.575996, 11.0], [96.4403, 11.0], [112.985603, 25.0], [127.714203, 13.0], [128.428406, 10.0], [132.944199, 12.0], [134.791397, 12.0], [137.403305, 13.0], [152.560699, 14.0], [152.585602, 14.0], [156.927399, 12.0], [167.143997, 53.0], [171.101593, 14.0], [182.988602, 22.0], [185.154297, 381.0], [202.078705, 999.0], [203.082596, 111.0], [211.134506, 61.0], [228.989502, 22.0], [229.072693, 22.0], [229.108093, 34.0], [229.122696, 29.0], [229.145493, 612.0], [229.160095, 25.0], [229.180695, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(5-O-((2E)-3,7-Dimethylocta-2,6-dien-1-yl)pentofuranosyl)pyrimidine-2,4(1H,3H)-dione (delta mass: 46.0177 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_GC4_01_8415:scan:432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334726", "EXTRACTSCAN": "13187", "SCANS": "13187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0409000000-cded868e3d6ac0c76d93"}, "peaks": [[110.0242, 425.0], [140.034302, 323.0], [153.031799, 86.0], [318.172791, 36.0], [336.1745, 637.0], [379.185394, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 204.0061 Da; putative annotation: N/A; putative formula: C10H4O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:1_Palsa_ext2:scan:2553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334727", "EXTRACTSCAN": "13188", "SCANS": "13188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdk-0911000000-2bc2571fb17af6b50729"}, "peaks": [[59.012798, 19.0], [81.033401, 12.0], [105.033501, 12.0], [109.028702, 18.0], [109.064796, 11.0], [123.044197, 535.0], [123.0522, 11.0], [123.080597, 47.0], [135.044098, 11.0], [135.080795, 11.0], [149.023407, 22.0], [151.0392, 826.0], [167.034302, 11.0], [169.049606, 23.0], [177.018494, 125.0], [195.008194, 17.0], [195.029297, 999.0], [202.0625, 11.0], [218.843094, 16.0], [218.868805, 38.0], [239.071396, 29.0], [241.051697, 17.0], [241.085907, 16.0], [241.159607, 16.0], [242.057297, 12.0], [246.053802, 11.0], [255.065903, 12.0], [257.081787, 18.0], [257.155396, 10.0], [267.066895, 22.0], [285.043213, 10.0], [285.079102, 16.0], [285.112488, 14.0], [285.149109, 25.0], [285.185791, 35.0], [301.050812, 10.0], [301.086914, 27.0], [311.166595, 13.0], [311.202515, 22.0], [313.050415, 24.0], [314.057312, 43.0], [329.039612, 12.0], [329.081512, 73.0], [329.137512, 15.0], [329.172913, 35.0], [329.210388, 38.0], [345.041412, 11.0], [373.124786, 17.0], [373.164795, 26.0], [373.206207, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 224.0243 Da; putative annotation: N/A; putative formula: C10H9O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_187_EF27-RtExud-NH4NO3-Norig-w5-12h_2__395:scan:4644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334728", "EXTRACTSCAN": "13189", "SCANS": "13189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-6926120000-6d14405e5e6f32ee757a"}, "peaks": [[59.012699, 630.0], [60.8578, 14.0], [60.860802, 11.0], [71.012901, 109.0], [76.794601, 14.0], [89.023499, 155.0], [96.659302, 11.0], [101.023598, 107.0], [113.023598, 73.0], [119.033997, 56.0], [129.389099, 13.0], [141.016098, 999.0], [141.690094, 12.0], [177.910095, 12.0], [179.055206, 78.0], [197.981995, 13.0], [222.998901, 15.0], [223.018906, 262.0], [225.479202, 15.0], [231.878799, 14.0], [234.581894, 15.0], [250.847198, 14.0], [275.361786, 13.0], [276.877502, 13.0], [321.888885, 12.0], [341.106689, 874.0], [350.102905, 12.0], [363.088593, 60.0], [423.109589, 147.0], [428.148499, 13.0], [445.094788, 90.0], [455.05661, 15.0], [456.244202, 13.0], [505.043091, 22.0], [505.112305, 365.0], [540.887207, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 202.0475 Da; putative annotation: N/A; putative formula: C8H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104LM_SKWA-24-3-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run122:scan:1998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334729", "EXTRACTSCAN": "13190", "SCANS": "13190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900381000-6b084a33428fef524a84"}, "peaks": [[83.050201, 78.0], [93.034599, 21.0], [101.024399, 21.0], [109.029503, 72.0], [111.045197, 259.0], [113.024399, 25.0], [121.029503, 18.0], [123.045197, 242.0], [127.0401, 12.0], [137.024399, 117.0], [145.029495, 29.0], [155.035004, 253.0], [161.045593, 68.0], [173.045593, 48.0], [173.097305, 14.0], [202.078796, 41.0], [285.098114, 34.0], [299.077301, 45.0], [307.082397, 19.0], [317.087891, 43.0], [405.119293, 84.0], [423.129791, 257.0], [431.134888, 96.0], [449.109314, 43.0], [455.119507, 21.0], [561.161194, 999.0], [561.203003, 11.0], [579.172119, 45.0], [607.166992, 100.0], [625.163574, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 218.1959 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_VU-038694428_L_046_NEG_08Oct16_Lola-WCSH8005:scan:894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334730", "EXTRACTSCAN": "13191", "SCANS": "13191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0529000000-2caedf9e8930aeb80b49"}, "peaks": [[83.0821, 26.0], [115.093803, 13.0], [125.096901, 12.0], [130.194199, 30.0], [141.9991, 999.0], [143.393799, 31.0], [144.2733, 13.0], [157.209305, 14.0], [169.177704, 14.0], [172.0271, 34.0], [188.248596, 35.0], [195.1548, 16.0], [197.098694, 13.0], [201.129196, 27.0], [214.2444, 26.0], [227.108002, 15.0], [240.243103, 23.0], [241.391098, 18.0], [255.455093, 44.0], [258.143311, 15.0], [269.139191, 43.0], [270.180603, 70.0], [271.278198, 13.0], [272.366302, 12.0], [274.184387, 12.0], [275.116394, 18.0], [286.305786, 15.0], [288.322998, 35.0], [292.314911, 17.0], [297.255402, 90.0], [298.270203, 92.0], [299.129089, 28.0], [300.294495, 200.0], [301.247894, 47.0], [302.437286, 48.0], [314.430511, 13.0], [315.278595, 20.0], [316.211792, 138.0], [318.326599, 23.0], [323.123596, 20.0], [325.516602, 24.0], [329.421814, 21.0], [330.312714, 20.0], [332.268585, 24.0], [341.275604, 344.0], [342.24469, 248.0], [342.874603, 14.0], [344.669006, 48.0], [359.202301, 96.0], [360.249207, 796.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 220.0589 Da; putative annotation: N/A; putative formula: C11H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:5468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334731", "EXTRACTSCAN": "13192", "SCANS": "13192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1921000000-6ce45155ff81ff78881f"}, "peaks": [[45.001202, 19.0], [59.0135, 19.0], [60.979401, 19.0], [61.984402, 19.0], [71.012497, 19.0], [73.028099, 38.0], [83.007202, 38.0], [85.023201, 19.0], [87.004402, 38.0], [89.018997, 96.0], [97.028099, 19.0], [101.022102, 308.0], [113.025398, 77.0], [115.033302, 38.0], [119.034897, 96.0], [120.753799, 16.0], [123.990601, 16.0], [125.016197, 38.0], [131.036194, 19.0], [133.043594, 16.0], [141.011795, 58.0], [143.033401, 77.0], [143.982895, 16.0], [148.036499, 16.0], [149.036804, 16.0], [155.070801, 16.0], [156.991394, 16.0], [159.029999, 16.0], [160.548996, 19.0], [161.042603, 999.0], [179.051498, 623.0], [185.031998, 19.0], [221.065903, 241.0], [263.077087, 96.0], [281.082306, 276.0], [314.950104, 19.0], [337.905914, 38.0], [341.117004, 203.0], [384.887604, 16.0], [387.102112, 19.0], [392.936188, 19.0], [397.028107, 19.0], [460.126892, 16.0], [462.925812, 16.0], [465.172211, 16.0], [471.937897, 19.0], [472.157715, 16.0], [473.896912, 16.0], [561.050171, 19.0], [561.246582, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 80.9602 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Sept_m17:scan:673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334732", "EXTRACTSCAN": "13193", "SCANS": "13193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2940000000-e4834c3270fe30b9c12e"}, "peaks": [[59.008701, 196.0], [78.954803, 56.0], [79.953102, 149.0], [79.957397, 10.0], [80.961601, 74.0], [89.021599, 34.0], [95.048798, 13.0], [96.968697, 24.0], [107.0494, 15.0], [109.028603, 101.0], [109.065102, 68.0], [119.0494, 63.0], [121.028503, 87.0], [126.042999, 10.0], [126.995796, 13.0], [128.034607, 85.0], [129.037994, 67.0], [130.086395, 60.0], [131.089905, 57.0], [135.044205, 86.0], [137.059998, 459.0], [138.063797, 45.0], [142.965195, 12.0], [144.981003, 14.0], [154.990906, 11.0], [164.926193, 13.0], [172.976196, 31.0], [180.065903, 28.0], [181.050095, 999.0], [182.053497, 94.0], [187.977798, 35.0], [201.994202, 12.0], [214.985992, 12.0], [260.132996, 25.0], [261.007385, 996.0], [261.131897, 11.0], [262.010712, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 415.1064 Da; putative annotation: N/A; putative formula: C25H21NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE90:scan:4156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334733", "EXTRACTSCAN": "13194", "SCANS": "13194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-9600000000-3dabc248873eb2eba2d0"}, "peaks": [[63.962002, 10.0], [77.965302, 22.0], [79.981003, 13.0], [91.042702, 14.0], [92.034599, 13.0], [92.050499, 999.0], [93.0345, 20.0], [107.037697, 11.0], [116.050499, 24.0], [134.061096, 745.0], [135.045303, 23.0], [211.761703, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 12.413 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S099:scan:4555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334734", "EXTRACTSCAN": "13195", "SCANS": "13195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0390000000-e22872365c79d366cb9a"}, "peaks": [[99.999199, 12.0], [108.024002, 64.0], [110.028801, 51.0], [113.030098, 78.0], [119.050797, 54.0], [121.029297, 54.0], [126.037102, 41.0], [127.0495, 41.0], [134.0392, 57.0], [163.040604, 94.0], [165.054092, 47.0], [173.093796, 16.0], [177.025803, 33.0], [180.069504, 310.0], [181.050705, 58.0], [191.080902, 160.0], [193.049896, 102.0], [202.996597, 17.0], [211.057693, 106.0], [216.069595, 179.0], [216.083893, 107.0], [227.121201, 74.0], [233.092606, 168.0], [245.013199, 38.0], [249.102493, 58.0], [251.991699, 58.0], [260.055206, 118.0], [261.053406, 30.0], [270.108887, 20.0], [277.082001, 999.0], [278.078888, 103.0], [279.099915, 41.0], [284.029388, 123.0], [284.124207, 62.0], [285.053192, 41.0], [285.110809, 371.0], [288.104889, 42.0], [288.14209, 62.0], [289.056488, 21.0], [289.129791, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 564.4028 Da; putative annotation: N/A; putative formula: C28H53N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097064_n:scan:2333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334735", "EXTRACTSCAN": "13196", "SCANS": "13196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-7901002000-da3c4cd7b5c667ce8c2b"}, "peaks": [[58.006901, 103.0], [59.012402, 999.0], [63.931599, 113.0], [71.012199, 436.0], [72.9916, 547.0], [75.007103, 129.0], [76.720901, 114.0], [85.027901, 147.0], [89.022903, 568.0], [101.023003, 976.0], [112.983902, 280.0], [113.0233, 243.0], [119.0336, 283.0], [121.028, 250.0], [125.0961, 439.0], [152.995102, 146.0], [179.054596, 262.0], [187.097, 477.0], [193.414307, 120.0], [197.190399, 249.0], [223.5056, 121.0], [316.636688, 149.0], [325.619995, 137.0], [351.235901, 136.0], [653.448914, 997.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 244.1309 Da; putative annotation: N/A; putative formula: C12H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:2766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334736", "EXTRACTSCAN": "13197", "SCANS": "13197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-7900000000-2a7b5d806c327d9a9d6c"}, "peaks": [[55.018101, 29.0], [57.033901, 27.0], [58.005299, 44.0], [59.013199, 241.0], [61.041599, 13.0], [69.034203, 15.0], [71.013397, 725.0], [72.992699, 80.0], [73.028999, 78.0], [75.008598, 12.0], [81.034203, 136.0], [81.403397, 12.0], [83.013397, 62.0], [83.049896, 999.0], [85.029099, 213.0], [87.008698, 63.0], [89.0242, 476.0], [93.0345, 90.0], [95.013802, 49.0], [97.029404, 18.0], [99.008698, 50.0], [101.024399, 486.0], [109.029602, 156.0], [111.045097, 46.0], [113.024399, 255.0], [117.033997, 21.0], [119.035004, 195.0], [121.029503, 477.0], [123.045197, 736.0], [125.024399, 40.0], [131.035004, 34.0], [135.045105, 41.0], [137.024399, 269.0], [143.034897, 74.0], [145.029602, 78.0], [149.045593, 25.0], [155.034897, 381.0], [159.029404, 25.0], [161.045502, 218.0], [163.860703, 13.0], [179.056107, 446.0], [215.432602, 14.0], [221.066803, 118.0], [261.132385, 20.0], [317.087189, 18.0], [396.909302, 14.0], [405.028992, 17.0], [417.345215, 15.0], [423.129211, 214.0], [423.185608, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 43.0692 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334737", "EXTRACTSCAN": "13198", "SCANS": "13198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-daaa83c1769a4e898631"}, "peaks": [[118.031303, 32.0], [119.050201, 11.0], [120.045403, 57.0], [132.0448, 38.0], [134.024307, 10.0], [134.060501, 80.0], [136.055405, 21.0], [144.0448, 86.0], [146.566895, 18.0], [147.032501, 307.0], [151.075806, 46.0], [160.039993, 186.0], [161.043594, 13.0], [161.552505, 11.0], [162.056, 999.0], [188.037094, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 72.0282 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-1-E026_IR002_120:scan:1635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334738", "EXTRACTSCAN": "13199", "SCANS": "13199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9700000000-758d010f85872be80aaf"}, "peaks": [[50.843899, 313.0], [54.219398, 366.0], [59.0121, 999.0], [71.012199, 898.0], [75.179398, 371.0], [76.750504, 433.0], [89.022598, 726.0], [101.0233, 470.0], [103.002403, 412.0], [104.958702, 361.0], [105.574898, 422.0], [113.022003, 377.0], [128.557297, 399.0], [129.461899, 388.0], [195.547302, 385.0], [272.751892, 401.0], [344.459015, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 338.1242 Da; putative annotation: N/A; putative formula: C23H18N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334739", "EXTRACTSCAN": "13200", "SCANS": "13200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1902000000-1068f132c45403ee295e"}, "peaks": [[83.049896, 41.0], [85.029198, 175.0], [87.008202, 26.0], [89.0242, 600.0], [95.013802, 54.0], [99.045303, 32.0], [101.0242, 409.0], [109.0298, 24.0], [112.693298, 28.0], [113.024498, 819.0], [115.379303, 22.0], [118.966499, 34.0], [119.034897, 290.0], [125.024399, 398.0], [127.040497, 239.0], [131.035095, 49.0], [132.965393, 25.0], [139.270401, 27.0], [140.663605, 22.0], [143.035202, 157.0], [145.050598, 151.0], [146.962006, 31.0], [150.314301, 29.0], [157.074203, 24.0], [161.045395, 414.0], [174.956696, 142.0], [179.056396, 999.0], [179.071198, 45.0], [221.066696, 390.0], [284.302887, 28.0], [305.020111, 106.0], [305.088989, 235.0], [323.099091, 311.0], [341.109192, 217.0], [383.120697, 412.0], [529.178772, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 40.0 eV (delta mass: 386.1948 Da; putative annotation: N/A; putative formula: C20H34O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:2455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334740", "EXTRACTSCAN": "13201", "SCANS": "13201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9421260000-08bded3fb0e4510acb92"}, "peaks": [[55.6385, 82.0], [58.192799, 80.0], [59.0126, 438.0], [71.012398, 286.0], [73.028198, 91.0], [89.017799, 79.0], [89.023102, 146.0], [94.307602, 67.0], [95.049301, 80.0], [99.008003, 90.0], [101.023399, 190.0], [112.25, 84.0], [180.245605, 86.0], [181.070297, 345.0], [197.421494, 79.0], [223.061295, 80.0], [254.217499, 86.0], [274.205292, 81.0], [289.881012, 88.0], [365.038788, 87.0], [389.216187, 95.0], [403.123505, 328.0], [521.260986, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 838.4735 Da; putative annotation: N/A; putative formula: C46H62N8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1001.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301318_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_4_Neg:scan:3414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334741", "EXTRACTSCAN": "13202", "SCANS": "13202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-3920300000-3df6101f092879e73d6e"}, "peaks": [[71.012802, 230.0], [72.992203, 26.0], [73.028503, 145.0], [78.917999, 27.0], [79.015701, 25.0], [80.963898, 29.0], [83.012802, 56.0], [85.028503, 89.0], [85.999901, 32.0], [87.007797, 98.0], [87.044098, 51.0], [89.023399, 271.0], [95.012901, 91.0], [96.959, 29.0], [99.007698, 149.0], [101.023399, 532.0], [103.0392, 193.0], [111.007896, 187.0], [113.023499, 77.0], [115.039299, 134.0], [119.034302, 158.0], [126.903603, 36.0], [131.034195, 184.0], [133.165894, 24.0], [139.002899, 311.0], [143.034302, 238.0], [145.050003, 90.0], [157.613403, 26.0], [163.060593, 860.0], [163.076294, 36.0], [171.0289, 74.0], [205.071396, 527.0], [208.781006, 25.0], [221.449402, 25.0], [221.470795, 105.0], [247.082794, 244.0], [325.114502, 49.0], [407.3367, 43.0], [409.348114, 86.0], [425.346405, 34.0], [433.435486, 28.0], [437.343597, 143.0], [457.369293, 999.0], [501.358185, 213.0], [579.368225, 31.0], [611.394714, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 144.0438 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096873_n:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334742", "EXTRACTSCAN": "13203", "SCANS": "13203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rj-9811000000-9269dabca88327b60e40"}, "peaks": [[56.068802, 197.0], [57.0331, 502.0], [59.012299, 998.0], [71.012398, 288.0], [71.369598, 216.0], [73.028, 465.0], [81.971397, 215.0], [83.048897, 500.0], [83.435501, 212.0], [89.023102, 777.0], [99.0438, 344.0], [101.023102, 597.0], [113.023201, 383.0], [120.185303, 220.0], [125.023499, 264.0], [161.044907, 999.0], [166.716797, 203.0], [179.055496, 523.0], [189.091705, 872.0], [197.044205, 241.0], [295.134796, 950.0], [309.066711, 261.0], [323.099609, 473.0], [352.074097, 241.0], [419.940094, 249.0], [505.655396, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 464.3872 Da; putative annotation: N/A; putative formula: C29H52O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096925_n:scan:1936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334743", "EXTRACTSCAN": "13204", "SCANS": "13204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7900202000-75e72ed32c7b78436302"}, "peaks": [[57.0331, 42.0], [59.012402, 368.0], [69.747597, 24.0], [71.012398, 234.0], [72.991501, 43.0], [73.028, 37.0], [75.007301, 321.0], [85.028, 566.0], [87.007202, 112.0], [89.022903, 74.0], [95.012398, 167.0], [99.007401, 211.0], [103.002197, 101.0], [113.023102, 999.0], [115.002296, 72.0], [117.017899, 97.0], [121.028198, 23.0], [125.095901, 189.0], [129.017899, 75.0], [129.090805, 32.0], [150.067398, 478.0], [154.857407, 25.0], [157.012894, 44.0], [169.085403, 33.0], [171.101395, 71.0], [175.024002, 173.0], [179.106995, 127.0], [187.096695, 108.0], [225.113297, 42.0], [261.134186, 49.0], [265.147095, 34.0], [311.169098, 30.0], [315.250488, 28.0], [315.723206, 27.0], [448.357513, 120.0], [462.372314, 164.0], [463.380005, 464.0], [597.652405, 29.0], [639.306824, 40.0], [639.411926, 774.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 166.0638 Da; putative annotation: N/A; putative formula: C10H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096935_n:scan:748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334744", "EXTRACTSCAN": "13205", "SCANS": "13205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z0-9600000000-94ca9f3fcbc3ac1a583b"}, "peaks": [[54.937801, 148.0], [57.494598, 148.0], [59.012299, 791.0], [71.012299, 810.0], [71.505699, 181.0], [74.055099, 177.0], [78.328201, 155.0], [85.028198, 357.0], [87.007202, 264.0], [87.545502, 183.0], [89.022903, 999.0], [90.046799, 166.0], [99.007202, 390.0], [101.023003, 564.0], [111.545601, 188.0], [113.023201, 972.0], [115.677597, 173.0], [125.023499, 282.0], [131.070404, 788.0], [143.033905, 361.0], [185.389893, 180.0], [205.847794, 194.0], [281.688904, 208.0], [323.098694, 205.0], [326.586304, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: vanillic acid|4-hydroxy-3-methoxybenzoic acid (delta mass: 342.0951 Da; putative annotation: N/A; putative formula: C15H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097017_n:scan:1084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334745", "EXTRACTSCAN": "13206", "SCANS": "13206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-2902000000-07817164d9dfedd16ba7"}, "peaks": [[59.012402, 372.0], [71.012398, 162.0], [73.027901, 62.0], [83.012199, 32.0], [85.027901, 35.0], [87.007103, 16.0], [89.023003, 62.0], [96.958504, 37.0], [97.027802, 21.0], [99.007301, 30.0], [101.022903, 140.0], [108.020302, 80.0], [113.023003, 87.0], [121.027901, 16.0], [123.043701, 120.0], [124.015602, 19.0], [125.023598, 17.0], [137.022797, 55.0], [138.030899, 17.0], [139.038803, 50.0], [143.033096, 16.0], [152.0103, 211.0], [152.046799, 55.0], [153.018097, 21.0], [153.054504, 69.0], [159.029007, 27.0], [161.044495, 107.0], [166.025803, 100.0], [167.033905, 999.0], [167.070404, 110.0], [174.955307, 21.0], [181.013397, 61.0], [181.0495, 187.0], [182.0215, 126.0], [183.0289, 356.0], [196.037292, 16.0], [197.044601, 342.0], [225.039307, 22.0], [261.043488, 32.0], [269.046814, 16.0], [321.06601, 25.0], [326.065704, 46.0], [327.072296, 353.0], [331.175903, 97.0], [341.087708, 265.0], [381.08551, 56.0], [441.107086, 130.0], [449.113312, 20.0], [463.218811, 205.0], [509.135193, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 170.1305 Da; putative annotation: 10-Hydroxydecanoic acid; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN24c:scan:7381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334746", "EXTRACTSCAN": "13207", "SCANS": "13207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-3903000000-4255d741201790b63d90"}, "peaks": [[58.004501, 16.0], [59.012199, 175.0], [71.012199, 198.0], [72.991501, 33.0], [73.027901, 12.0], [83.012497, 13.0], [85.027901, 38.0], [87.007004, 35.0], [89.022697, 219.0], [92.190903, 22.0], [95.012299, 21.0], [96.958298, 48.0], [100.002502, 18.0], [101.022797, 232.0], [101.029602, 12.0], [113.022797, 120.0], [116.049202, 10.0], [119.033699, 125.0], [119.048599, 175.0], [130.517593, 12.0], [141.126999, 192.0], [142.064697, 54.0], [143.032806, 10.0], [145.028107, 138.0], [155.142303, 12.0], [157.0755, 14.0], [169.122101, 99.0], [171.138, 13.0], [183.138504, 42.0], [186.054993, 66.0], [187.132797, 999.0], [203.081497, 23.0], [229.061493, 50.0], [229.1436, 36.0], [336.242615, 11.0], [344.699188, 12.0], [349.060913, 77.0], [349.186401, 909.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 72.0209 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-rf:scan:5358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334747", "EXTRACTSCAN": "13208", "SCANS": "13208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9430000000-29a937b68ad8011460d5"}, "peaks": [[43.015301, 91.0], [55.020599, 78.0], [57.034, 78.0], [59.0112, 999.0], [59.604301, 78.0], [60.691002, 78.0], [61.990898, 78.0], [62.981899, 78.0], [65.015701, 78.0], [65.996201, 78.0], [68.999199, 78.0], [70.806396, 78.0], [71.008698, 272.0], [73.031502, 91.0], [75.019402, 78.0], [77.004303, 78.0], [83.010902, 91.0], [85.0308, 181.0], [89.018799, 181.0], [95.014503, 91.0], [96.961502, 78.0], [99.010597, 91.0], [101.0205, 181.0], [107.062103, 78.0], [108.038696, 78.0], [111.359398, 78.0], [113.022102, 181.0], [119.016197, 91.0], [131.053696, 78.0], [137.013306, 78.0], [149.026199, 78.0], [158.955307, 78.0], [161.045898, 78.0], [182.093597, 91.0], [186.069199, 78.0], [186.900299, 78.0], [198.901306, 78.0], [207.066406, 78.0], [208.056503, 78.0], [219.045303, 78.0], [221.052902, 91.0], [224.082596, 78.0], [237.036804, 78.0], [237.210007, 78.0], [238.0289, 78.0], [245.997894, 78.0], [263.060699, 78.0], [280.408386, 78.0], [280.954712, 91.0], [281.230286, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3.beta.,9.xi.,16.beta.)-20-Hydroxy-16,23:16,30-diepoxydammar-24-en-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-[.beta.-D-glucopyranosyl-(1->6)-.beta.-D-glucopyranosyl-(1->3)]-.alpha.-L-arabinopyranoside (delta mass: 144.0423 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1217.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:2669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334748", "EXTRACTSCAN": "13209", "SCANS": "13209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9700000000-2c8707eb19191dc4f15a"}, "peaks": [[54.414001, 26.0], [55.017502, 34.0], [57.033199, 66.0], [59.009602, 51.0], [59.012501, 731.0], [68.146797, 29.0], [69.033401, 31.0], [70.133003, 24.0], [71.012497, 929.0], [72.991997, 49.0], [73.028099, 206.0], [81.033302, 49.0], [83.012604, 113.0], [85.023102, 37.0], [85.028099, 724.0], [87.007599, 236.0], [89.023102, 690.0], [94.713898, 27.0], [95.012604, 75.0], [97.028099, 121.0], [99.007401, 101.0], [99.043999, 32.0], [101.023102, 579.0], [108.020699, 36.0], [109.028503, 82.0], [110.2341, 28.0], [111.007599, 52.0], [112.103996, 31.0], [113.023201, 999.0], [119.033897, 64.0], [125.023003, 133.0], [127.038803, 218.0], [129.0177, 29.0], [131.033905, 620.0], [143.034103, 203.0], [145.049393, 98.0], [149.044205, 80.0], [161.0448, 51.0], [165.994995, 33.0], [191.055603, 86.0], [203.056198, 66.0], [215.055603, 38.0], [264.379913, 28.0], [283.794586, 32.0], [333.345215, 32.0], [334.326294, 30.0], [471.349487, 124.0], [1012.640381, 39.0], [1101.451172, 38.0], [1117.692017, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 310.1417 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H7:scan:729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334749", "EXTRACTSCAN": "13210", "SCANS": "13210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05p9-8931100000-f779e6c1a12121b367fb"}, "peaks": [[59.0131, 748.0], [71.013199, 822.0], [72.682297, 159.0], [73.028801, 264.0], [85.028999, 199.0], [89.0242, 999.0], [99.0084, 311.0], [101.024399, 678.0], [109.029503, 161.0], [111.2202, 171.0], [113.024101, 154.0], [113.477699, 148.0], [125.024399, 444.0], [125.096703, 226.0], [152.669495, 176.0], [163.302902, 149.0], [163.958496, 148.0], [165.092194, 650.0], [169.087006, 643.0], [192.640701, 167.0], [233.066895, 394.0], [245.081497, 306.0], [289.072113, 690.0], [293.089508, 250.0], [309.4104, 165.0], [327.146515, 584.0], [459.185913, 580.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 284.0899 Da; putative annotation: 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C13H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334750", "EXTRACTSCAN": "13211", "SCANS": "13211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0930000000-afa632c1dda626cc69f1"}, "peaks": [[57.033199, 26.0], [81.033096, 53.0], [83.012398, 86.0], [109.028198, 61.0], [112.9842, 22.0], [123.0439, 334.0], [124.047096, 18.0], [125.023201, 335.0], [126.026299, 19.0], [135.043701, 28.0], [149.022995, 17.0], [151.003098, 17.0], [167.033997, 999.0], [168.037399, 81.0], [179.034103, 25.0], [187.038895, 13.0], [191.034302, 15.0], [227.071106, 11.0], [245.081207, 23.0], [271.061493, 46.0], [289.071899, 659.0], [290.075714, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 174.0532 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334751", "EXTRACTSCAN": "13212", "SCANS": "13212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2l-9821000000-eae69f7dbde33ee0fe5b"}, "peaks": [[50.697102, 47.0], [53.761101, 52.0], [53.768398, 49.0], [56.4366, 44.0], [59.0126, 698.0], [61.987202, 72.0], [71.012604, 616.0], [72.991898, 94.0], [73.028198, 276.0], [77.469398, 44.0], [80.445999, 56.0], [83.012802, 117.0], [85.028297, 406.0], [86.617104, 59.0], [87.682701, 48.0], [89.0233, 532.0], [99.007698, 59.0], [99.044098, 65.0], [101.0233, 999.0], [103.002602, 58.0], [109.028297, 55.0], [113.023201, 418.0], [119.033897, 125.0], [127.0392, 150.0], [129.018799, 76.0], [131.034195, 85.0], [143.033905, 84.0], [145.049606, 122.0], [161.044998, 201.0], [163.060593, 201.0], [170.6745, 54.0], [179.055603, 86.0], [193.035202, 85.0], [193.071304, 519.0], [216.8983, 316.0], [216.911606, 613.0], [285.391113, 50.0], [301.104004, 68.0], [301.710602, 67.0], [309.118591, 308.0], [355.125305, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 142.9989 Da; putative annotation: N/A; putative formula: C4H5N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Pooled_Urine_14_NEG:scan:2513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334752", "EXTRACTSCAN": "13213", "SCANS": "13213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-1900000000-99451e7234ad1f7d4401"}, "peaks": [[55.029301, 51.0], [55.029701, 69.0], [55.029999, 57.0], [55.030399, 33.0], [60.007401, 62.0], [60.0079, 161.0], [60.008301, 270.0], [60.008701, 337.0], [60.009201, 252.0], [60.009602, 142.0], [60.010101, 39.0], [93.033401, 52.0], [93.034302, 82.0], [93.035103, 85.0], [93.036003, 55.0], [110.989502, 33.0], [110.990601, 48.0], [110.991699, 44.0], [111.995499, 71.0], [111.996696, 219.0], [111.997803, 379.0], [111.998901, 499.0], [112.0, 393.0], [112.001099, 231.0], [112.002296, 79.0], [116.0429, 42.0], [116.044098, 139.0], [116.045303, 254.0], [116.046501, 354.0], [116.047699, 299.0], [116.048897, 179.0], [116.050003, 69.0], [137.022995, 37.0], [137.024506, 40.0], [142.056198, 37.0], [142.057907, 147.0], [142.059494, 368.0], [142.061096, 608.0], [142.062698, 702.0], [142.064301, 496.0], [142.065903, 270.0], [142.067505, 85.0], [170.058304, 130.0], [170.060394, 422.0], [170.0625, 745.0], [170.064606, 999.0], [170.066696, 807.0], [170.068802, 480.0], [170.070908, 177.0], [170.072998, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 248.0896 Da; putative annotation: N/A; putative formula: C10H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334753", "EXTRACTSCAN": "13214", "SCANS": "13214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-3940200000-f453fc16e40bbaafe266"}, "peaks": [[52.636101, 79.0], [59.013599, 178.0], [61.595402, 73.0], [63.376598, 82.0], [71.013702, 168.0], [73.029404, 97.0], [78.949898, 80.0], [89.024399, 553.0], [101.0243, 451.0], [113.0243, 301.0], [119.035103, 253.0], [132.7332, 99.0], [136.072205, 113.0], [143.035004, 213.0], [144.811905, 91.0], [161.045593, 680.0], [179.056, 575.0], [182.398193, 110.0], [192.598495, 101.0], [221.066605, 999.0], [256.384399, 99.0], [263.077515, 257.0], [281.087891, 101.0], [427.145386, 731.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 181.0634 Da; putative annotation: N/A; putative formula: C3H11N5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D105_NEG:scan:2436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334754", "EXTRACTSCAN": "13215", "SCANS": "13215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-64577e67c105605174c9"}, "peaks": [[50.320999, 11.0], [54.6404, 15.0], [56.0695, 12.0], [59.255501, 11.0], [65.671204, 11.0], [66.246002, 13.0], [70.086502, 12.0], [71.013496, 93.0], [72.008598, 36.0], [72.016602, 24.0], [73.017601, 28.0], [74.024101, 13.0], [80.463997, 13.0], [89.024002, 114.0], [90.027298, 31.0], [91.028099, 25.0], [93.034103, 42.0], [94.037804, 12.0], [101.024002, 86.0], [102.027298, 14.0], [113.024002, 61.0], [114.027, 13.0], [115.028099, 22.0], [119.0345, 47.0], [119.049896, 146.0], [120.052902, 51.0], [121.038696, 22.0], [121.056602, 18.0], [125.625603, 11.0], [129.387299, 13.0], [134.306396, 13.0], [136.076004, 17.0], [138.055603, 16.0], [139.025803, 16.0], [150.473206, 15.0], [156.822296, 12.0], [163.039597, 187.0], [164.042999, 87.0], [165.044205, 106.0], [173.472198, 23.0], [179.636597, 13.0], [180.066193, 999.0], [181.061996, 21.0], [181.069595, 498.0], [182.031296, 19.0], [182.071198, 549.0], [234.104599, 21.0], [245.198807, 12.0], [264.879486, 14.0], [362.115692, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 196.0723 Da; putative annotation: N/A; putative formula: C4H13N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:8255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334755", "EXTRACTSCAN": "13216", "SCANS": "13216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0901000000-546d3652dbbb83838982"}, "peaks": [[52.969101, 15.0], [57.033798, 21.0], [58.246601, 15.0], [59.825298, 15.0], [64.555702, 17.0], [65.839401, 15.0], [68.6259, 15.0], [78.057602, 16.0], [91.914597, 20.0], [104.2155, 18.0], [109.029198, 23.0], [112.1632, 18.0], [121.029404, 78.0], [125.0243, 40.0], [131.412506, 18.0], [135.384705, 18.0], [147.357605, 17.0], [150.050903, 14.0], [150.055893, 999.0], [151.059097, 137.0], [165.055496, 537.0], [166.059097, 60.0], [169.014099, 47.0], [179.071198, 266.0], [180.074707, 36.0], [187.0383, 21.0], [193.910995, 21.0], [194.045807, 282.0], [195.0495, 80.0], [195.063705, 95.0], [201.052902, 81.0], [255.513702, 19.0], [307.707489, 18.0], [345.134399, 213.0], [346.138885, 50.0], [355.118896, 19.0], [367.116302, 162.0], [368.119812, 36.0], [497.077698, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 81.972 Da; putative annotation: N/A; putative formula: C2H-1N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:58", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334756", "EXTRACTSCAN": "13217", "SCANS": "13217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9232000000-ef3246b244677b337bd0"}, "peaks": [[78.9599, 531.0], [80.963097, 179.0], [96.970497, 999.0], [98.974297, 487.0], [98.987999, 54.0], [152.984802, 45.0], [158.927307, 160.0], [160.928604, 69.0], [168.994095, 59.0], [176.931, 96.0], [176.939697, 48.0], [178.948502, 109.0], [222.998795, 108.0], [241.013306, 197.0], [243.010895, 537.0], [340.997986, 619.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 256.2471 Da; putative annotation: N/A; putative formula: C11H28N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:7214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334757", "EXTRACTSCAN": "13218", "SCANS": "13218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-d31c920d47792465f995"}, "peaks": [[65.001999, 11.0], [67.0177, 22.0], [79.017601, 10.0], [89.038399, 10.0], [95.049103, 16.0], [96.779404, 18.0], [119.048798, 15.0], [132.020599, 36.0], [133.028198, 285.0], [147.044006, 25.0], [160.015503, 174.0], [175.039093, 239.0], [177.018295, 13.0], [178.026703, 10.0], [193.049896, 999.0], [219.029694, 37.0], [255.232895, 285.0], [449.291992, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 1244.6089 Da; putative annotation: N/A; putative formula: C61H80N16O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1437.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_RC10_01_8484:scan:397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334758", "EXTRACTSCAN": "13219", "SCANS": "13219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900100000-c140805408386f7fedb5"}, "peaks": [[72.994797, 23.0], [85.029701, 57.0], [89.025002, 81.0], [101.025803, 130.0], [103.004402, 112.0], [112.857597, 11.0], [113.024498, 384.0], [115.004204, 30.0], [129.026703, 26.0], [131.034103, 104.0], [133.014008, 92.0], [157.015305, 53.0], [163.023499, 62.0], [175.026199, 46.0], [193.0354, 999.0], [194.043396, 41.0], [196.999207, 12.0], [221.076401, 11.0], [439.322693, 28.0], [501.326385, 20.0], [677.341003, 12.0], [1165.500854, 11.0], [1261.581665, 28.0], [1435.608643, 14.0], [1436.633057, 11.0], [1437.621094, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381001-01_C32H41NO11_ (delta mass: 515.2476 Da; putative annotation: N/A; putative formula: C36H29N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1129.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8270:scan:494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334759", "EXTRACTSCAN": "13220", "SCANS": "13220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000459000-7adcf16504cad0c3607f"}, "peaks": [[205.082703, 14.0], [219.095505, 14.0], [219.263504, 11.0], [231.052002, 22.0], [262.064697, 10.0], [273.006012, 12.0], [364.192902, 18.0], [382.200897, 25.0], [390.210205, 14.0], [400.204193, 27.0], [408.218109, 21.0], [414.226196, 12.0], [424.253906, 17.0], [442.258606, 52.0], [450.232605, 36.0], [452.239288, 10.0], [468.244385, 126.0], [469.24469, 23.0], [470.254791, 50.0], [484.271301, 12.0], [486.249115, 221.0], [487.243286, 11.0], [510.251587, 40.0], [514.239929, 130.0], [515.252502, 24.0], [528.264709, 186.0], [529.263428, 31.0], [552.258728, 26.0], [570.270996, 240.0], [571.279785, 47.0], [614.26593, 999.0], [614.765686, 14.0], [615.268616, 149.0], [616.270081, 22.0], [654.241882, 10.0], [839.058472, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 71.0371 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334760", "EXTRACTSCAN": "13221", "SCANS": "13221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9500000000-9db43ea1a0d1286a38d0"}, "peaks": [[51.5588, 207.0], [52.918701, 150.0], [53.847198, 203.0], [57.142502, 204.0], [57.6306, 173.0], [59.0135, 530.0], [59.372799, 163.0], [71.009697, 205.0], [71.013496, 611.0], [72.0485, 215.0], [72.9925, 239.0], [75.6409, 209.0], [85.029099, 950.0], [89.023903, 680.0], [92.686203, 196.0], [101.0242, 999.0], [113.024101, 486.0], [113.322701, 225.0], [131.034805, 586.0], [189.6474, 233.0], [192.966507, 618.0], [203.055695, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 334.136 Da; putative annotation: N/A; putative formula: C25H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D2_swab_blank_170406192848:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334761", "EXTRACTSCAN": "13222", "SCANS": "13222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ts-9720300000-3cf8568f0a84be540eab"}, "peaks": [[57.033798, 315.0], [59.013199, 835.0], [61.786098, 47.0], [65.508102, 48.0], [66.642097, 52.0], [68.994904, 469.0], [71.012901, 464.0], [73.029099, 98.0], [73.735001, 55.0], [76.017799, 50.0], [83.013397, 54.0], [83.0457, 50.0], [83.050102, 455.0], [85.028702, 213.0], [89.0242, 552.0], [93.195, 52.0], [93.253998, 50.0], [97.065598, 73.0], [99.044701, 357.0], [101.0242, 368.0], [111.045998, 75.0], [112.985703, 848.0], [113.024498, 208.0], [113.060997, 66.0], [119.034698, 323.0], [123.008202, 87.0], [123.044403, 124.0], [125.024101, 234.0], [130.992401, 113.0], [135.881897, 60.0], [137.024902, 52.0], [143.035004, 72.0], [150.031693, 57.0], [161.046204, 80.0], [165.054703, 72.0], [167.035507, 191.0], [179.057495, 208.0], [189.091507, 536.0], [209.044098, 83.0], [295.132202, 906.0], [295.161804, 78.0], [313.144501, 68.0], [315.162109, 306.0], [317.102509, 94.0], [428.689209, 67.0], [450.402405, 61.0], [475.200012, 368.0], [477.209412, 999.0], [513.19043, 76.0], [513.267578, 92.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 74.0366 Da; putative annotation: N/A; putative formula: C3H6O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47LM_BESC-388-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run141:scan:2691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334762", "EXTRACTSCAN": "13223", "SCANS": "13223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9510000000-68ad635a028b5aae9f28"}, "peaks": [[51.289501, 53.0], [51.332802, 49.0], [55.621399, 59.0], [57.033699, 72.0], [59.0131, 285.0], [68.598099, 55.0], [71.013397, 999.0], [73.028999, 324.0], [83.013199, 77.0], [85.029198, 353.0], [87.008698, 152.0], [89.0242, 100.0], [93.3564, 62.0], [95.013802, 72.0], [95.813797, 68.0], [98.9832, 56.0], [99.008499, 140.0], [99.044899, 86.0], [101.024498, 859.0], [113.0243, 532.0], [119.049301, 56.0], [159.030197, 132.0], [161.0457, 381.0], [225.148102, 72.0], [234.973404, 131.0], [235.062805, 101.0], [235.082901, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Umbelliferone - 20eV (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SerumSRM909c:scan:3419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334763", "EXTRACTSCAN": "13224", "SCANS": "13224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0910000000-3b79a6a5d79f28f87ad7"}, "peaks": [[63.505001, 49.0], [66.313599, 45.0], [117.034302, 159.0], [132.045502, 209.0], [134.024994, 200.0], [160.040604, 233.0], [161.024307, 999.0], [162.019501, 257.0], [176.035095, 745.0], [176.048798, 64.0], [204.030197, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 482.2356 Da; putative annotation: N/A; putative formula: C34H30N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B11_278:scan:1521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334764", "EXTRACTSCAN": "13225", "SCANS": "13225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-9511103000-ef8b0d472f61b4526368"}, "peaks": [[51.592201, 119.0], [52.722198, 105.0], [59.013302, 999.0], [71.013298, 473.0], [77.912598, 142.0], [85.029198, 226.0], [89.0242, 598.0], [101.024498, 734.0], [113.0243, 332.0], [119.035202, 186.0], [179.055603, 244.0], [193.089005, 158.0], [221.067307, 335.0], [336.5159, 151.0], [347.491699, 171.0], [440.114685, 172.0], [493.989685, 170.0], [615.288025, 935.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Protocatechuic acid; LC-tDDA; CE30 (delta mass: 338.2235 Da; putative annotation: N/A; putative formula: C17H31N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_52:scan:44615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334765", "EXTRACTSCAN": "13226", "SCANS": "13226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0000900000-9aa84dce36ca19e8a199"}, "peaks": [[355.224213, 351.0], [391.246094, 204.0], [401.204803, 602.0], [401.246185, 710.0], [401.252594, 347.0], [401.937103, 185.0], [403.237793, 301.0], [404.633209, 100.0], [417.242096, 328.0], [417.2453, 463.0], [417.998596, 262.0], [418.248688, 366.0], [419.233887, 501.0], [419.240387, 679.0], [422.016602, 262.0], [429.224396, 239.0], [444.238098, 297.0], [445.216492, 644.0], [445.223206, 320.0], [445.229889, 351.0], [445.23999, 467.0], [445.642395, 139.0], [446.226105, 401.0], [446.226105, 513.0], [446.246307, 656.0], [447.230194, 498.0], [447.233612, 228.0], [447.233612, 995.0], [447.236908, 999.0], [447.240295, 355.0], [447.263794, 351.0], [448.299286, 150.0], [455.235504, 721.0], [472.287506, 586.0], [490.247192, 197.0], [490.28241, 174.0], [491.236206, 432.0], [491.239807, 228.0], [491.239807, 278.0], [491.243286, 309.0], [491.243286, 447.0], [491.246796, 636.0], [491.250305, 501.0], [491.253815, 270.0], [491.260895, 571.0], [491.598999, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 317.2176 Da; putative annotation: N/A; putative formula: C12H27N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_33_HILICneg:scan:3492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334766", "EXTRACTSCAN": "13227", "SCANS": "13227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-7913000000-f6a2bd366b8b181eaba3"}, "peaks": [[55.026402, 131.0], [57.034801, 111.0], [59.013901, 552.0], [71.014198, 240.0], [75.009003, 323.0], [85.029701, 558.0], [87.008904, 159.0], [95.013702, 166.0], [99.009102, 279.0], [103.004097, 105.0], [113.024597, 999.0], [113.034897, 100.0], [117.019402, 98.0], [150.069, 613.0], [163.077103, 884.0], [175.025696, 402.0], [227.106201, 114.0], [269.350189, 91.0], [275.202393, 284.0], [318.184296, 280.0], [319.191986, 848.0], [320.191986, 102.0], [482.909088, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 146.058 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A5M_Neg_MS2_rep1:scan:394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334767", "EXTRACTSCAN": "13228", "SCANS": "13228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-6596000000-78152d9cedf22be03433"}, "peaks": [[59.013802, 600.0], [71.013802, 237.0], [72.993103, 71.0], [73.029503, 120.0], [75.008698, 89.0], [80.965103, 108.0], [83.013802, 55.0], [85.029503, 218.0], [87.008698, 156.0], [89.024399, 256.0], [96.960098, 63.0], [97.029503, 58.0], [101.024399, 225.0], [103.0401, 106.0], [108.045403, 57.0], [111.008904, 99.0], [112.040604, 48.0], [113.0243, 147.0], [131.035095, 91.0], [145.050705, 62.0], [159.081497, 64.0], [163.061203, 285.0], [174.9561, 58.0], [177.055603, 55.0], [177.076797, 176.0], [177.103394, 70.0], [178.087097, 134.0], [178.977905, 70.0], [201.070908, 450.0], [202.078796, 999.0], [203.081299, 125.0], [203.087097, 169.0], [221.093002, 115.0], [221.1297, 104.0], [222.077301, 61.0], [222.113693, 54.0], [247.108994, 116.0], [263.1138, 76.0], [265.072113, 118.0], [265.082489, 119.0], [265.108887, 53.0], [265.119385, 321.0], [291.098694, 98.0], [309.062408, 182.0], [309.073212, 117.0], [309.082886, 93.0], [309.098114, 218.0], [309.109314, 889.0], [309.119385, 554.0], [309.144501, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 338.1008 Da; putative annotation: N/A; putative formula: C9H18N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:7007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334768", "EXTRACTSCAN": "13229", "SCANS": "13229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01c0-3962400000-0bd9ded8146970b29133"}, "peaks": [[54.3554, 61.0], [54.814602, 66.0], [69.793503, 55.0], [69.914001, 73.0], [70.959503, 63.0], [72.612396, 67.0], [73.643402, 70.0], [74.301903, 64.0], [74.864502, 58.0], [94.943604, 69.0], [104.945099, 68.0], [125.024597, 105.0], [149.917603, 78.0], [163.039902, 134.0], [169.014206, 999.0], [177.694504, 74.0], [191.035599, 94.0], [208.898499, 71.0], [211.024704, 192.0], [235.024597, 84.0], [237.119095, 84.0], [257.852386, 77.0], [271.045502, 672.0], [300.99881, 152.0], [312.738586, 78.0], [313.056702, 121.0], [331.068512, 90.0], [371.668304, 68.0], [449.811615, 80.0], [467.186493, 90.0], [479.989014, 74.0], [483.077698, 417.0], [484.081604, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 102.024 Da; putative annotation: N/A; putative formula: C4H7OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_09-03:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334769", "EXTRACTSCAN": "13230", "SCANS": "13230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-6ae710c46e69d4575465"}, "peaks": [[66.034103, 50.0], [72.0448, 41.0], [72.992401, 91.0], [73.011101, 169.0], [80.964699, 45.0], [87.0084, 96.0], [87.027, 47.0], [88.039902, 46.0], [90.985497, 78.0], [94.029602, 60.0], [99.008499, 41.0], [105.001404, 51.0], [105.037804, 97.0], [108.045403, 56.0], [109.029503, 58.0], [109.040604, 124.0], [110.024597, 74.0], [120.996399, 204.0], [123.045197, 58.0], [123.056396, 120.0], [128.035294, 168.0], [129.019302, 54.0], [133.065796, 47.0], [135.0121, 999.0], [136.015701, 59.0], [147.045197, 45.0], [149.027802, 233.0], [149.060806, 49.0], [150.056, 46.0], [151.040207, 55.0], [151.076401, 55.0], [164.038696, 111.0], [164.071594, 98.0], [165.056, 43.0], [174.056, 46.0], [175.044006, 62.0], [176.035507, 53.0], [177.055801, 120.0], [192.066605, 208.0], [193.050598, 104.0], [193.070206, 55.0], [194.068298, 193.0], [194.082001, 100.0], [195.066101, 72.0], [209.082108, 46.0], [221.045593, 60.0], [236.056702, 70.0], [237.0439, 542.0], [237.076996, 92.0], [237.088303, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 180.0058 Da; putative annotation: N/A; putative formula: C8H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:6939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334770", "EXTRACTSCAN": "13231", "SCANS": "13231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0950000000-f01aa2078afeb9a1e114"}, "peaks": [[71.013298, 33.0], [85.029198, 38.0], [91.913803, 27.0], [93.034401, 83.0], [107.148598, 12.0], [111.041801, 13.0], [111.045197, 46.0], [125.024498, 19.0], [135.045197, 315.0], [136.048706, 37.0], [137.024597, 45.0], [145.029602, 16.0], [155.035202, 55.0], [161.024506, 34.0], [165.019302, 20.0], [172.848404, 13.0], [173.034393, 15.0], [173.045502, 999.0], [174.048492, 64.0], [176.011398, 16.0], [177.019806, 12.0], [179.026993, 26.0], [179.035004, 621.0], [180.038605, 75.0], [190.027603, 17.0], [191.019897, 20.0], [191.047501, 15.0], [191.056107, 386.0], [192.059296, 23.0], [201.019608, 37.0], [203.071701, 16.0], [217.014099, 463.0], [217.024902, 16.0], [218.016495, 63.0], [219.029495, 15.0], [232.848206, 12.0], [233.045593, 16.0], [235.024902, 35.0], [245.009094, 215.0], [246.013199, 31.0], [247.024796, 15.0], [249.040405, 187.0], [250.0439, 26.0], [277.035187, 406.0], [278.039398, 68.0], [309.061707, 193.0], [310.065308, 34.0], [333.841003, 13.0], [353.051514, 21.0], [353.087799, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 120.0111 Da; putative annotation: N/A; putative formula: C9N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334771", "EXTRACTSCAN": "13232", "SCANS": "13232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx9-4910000000-5df7b89aa55de600f71b"}, "peaks": [[71.012604, 459.0], [72.0159, 27.0], [72.991798, 37.0], [73.028297, 96.0], [83.012604, 60.0], [85.028297, 313.0], [86.031502, 16.0], [87.007599, 27.0], [87.043999, 87.0], [89.023201, 252.0], [93.033501, 61.0], [95.012604, 49.0], [97.028297, 20.0], [99.007698, 87.0], [101.023201, 395.0], [102.026703, 21.0], [111.0075, 36.0], [113.0233, 501.0], [114.026604, 46.0], [119.033798, 116.0], [121.028198, 37.0], [125.0233, 78.0], [129.018402, 55.0], [137.023407, 381.0], [138.026703, 40.0], [143.033997, 32.0], [153.018494, 31.0], [159.029297, 49.0], [161.0448, 196.0], [165.127594, 94.0], [167.034103, 49.0], [168.005402, 89.0], [179.054993, 20.0], [183.138397, 999.0], [209.118195, 70.0], [223.134094, 24.0], [225.113205, 36.0], [227.128494, 146.0], [253.051804, 41.0], [253.092697, 121.0], [300.027191, 48.0], [301.035706, 23.0], [301.072388, 16.0], [315.071991, 21.0], [343.212585, 25.0], [399.239685, 17.0], [415.103088, 16.0], [417.250885, 22.0], [446.087494, 26.0], [461.108887, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 255.1044 Da; putative annotation: N/A; putative formula: C11H17N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334772", "EXTRACTSCAN": "13233", "SCANS": "13233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6930000000-54a37c79784b6e0f4b4e"}, "peaks": [[59.0126, 243.0], [61.987099, 999.0], [71.012604, 969.0], [72.991699, 68.0], [73.028297, 259.0], [75.007401, 123.0], [83.012604, 164.0], [85.028297, 539.0], [87.0075, 93.0], [87.055199, 74.0], [89.0233, 271.0], [95.012497, 85.0], [99.007797, 197.0], [99.9245, 70.0], [101.0233, 992.0], [103.9188, 74.0], [113.0233, 758.0], [114.026199, 137.0], [119.034302, 52.0], [119.049004, 99.0], [125.023201, 84.0], [127.050003, 69.0], [128.034195, 918.0], [143.0336, 82.0], [145.028503, 88.0], [157.061096, 703.0], [159.028503, 109.0], [159.076401, 88.0], [161.044601, 473.0], [163.039307, 315.0], [164.043198, 250.0], [174.022202, 290.0], [179.044998, 124.0], [191.049194, 80.0], [196.072205, 276.0], [224.103302, 80.0], [249.061996, 194.0], [250.065002, 185.0], [251.065903, 92.0], [252.043304, 205.0], [253.047897, 88.0], [267.072601, 466.0], [268.071808, 403.0], [269.076813, 309.0], [269.103485, 169.0], [286.104614, 453.0], [320.092499, 373.0], [352.061798, 119.0], [370.07309, 107.0], [415.103607, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 400.1218 Da; putative annotation: N/A; putative formula: C14H24O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:1825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334773", "EXTRACTSCAN": "13234", "SCANS": "13234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir1-7922020000-b36fab4d0c25a1566575"}, "peaks": [[55.017601, 35.0], [55.713402, 30.0], [56.115101, 30.0], [59.0126, 188.0], [68.855202, 73.0], [69.033203, 39.0], [71.012497, 397.0], [73.028099, 344.0], [81.033203, 40.0], [81.451302, 27.0], [83.012497, 116.0], [85.028198, 196.0], [87.0075, 75.0], [89.023003, 75.0], [96.886299, 31.0], [97.028099, 291.0], [101.023201, 499.0], [108.440903, 28.0], [113.023201, 259.0], [115.038696, 61.0], [125.0233, 414.0], [127.038902, 51.0], [131.034103, 48.0], [139.038803, 31.0], [143.033997, 90.0], [147.951904, 30.0], [161.044601, 999.0], [203.055496, 61.0], [245.065903, 76.0], [275.077911, 133.0], [293.088013, 386.0], [335.098511, 94.0], [353.109009, 435.0], [395.119812, 304.0], [455.138397, 183.0], [515.161682, 483.0], [518.588989, 29.0], [518.867371, 33.0], [552.052979, 33.0], [561.166687, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 310.0902 Da; putative annotation: N/A; putative formula: C16H16N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:1876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334774", "EXTRACTSCAN": "13235", "SCANS": "13235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-7910000000-978fe4c816c5449a80b7"}, "peaks": [[59.012501, 148.0], [59.769699, 28.0], [68.315399, 86.0], [69.032799, 25.0], [71.012497, 546.0], [72.991898, 30.0], [73.028, 208.0], [78.224899, 26.0], [83.012703, 122.0], [84.638496, 26.0], [85.028, 58.0], [87.007401, 48.0], [89.022903, 149.0], [93.068703, 25.0], [93.463501, 25.0], [96.914597, 42.0], [97.028503, 191.0], [99.044197, 25.0], [101.023102, 369.0], [113.023102, 93.0], [115.039101, 50.0], [125.023598, 28.0], [133.0495, 306.0], [143.0336, 144.0], [161.044601, 999.0], [168.527496, 27.0], [193.070602, 33.0], [253.093307, 158.0], [265.6492, 29.0], [295.10321, 247.0], [309.412292, 26.0], [334.688812, 29.0], [337.114105, 40.0], [355.124908, 97.0], [414.820892, 27.0], [415.145691, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:10993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334775", "EXTRACTSCAN": "13236", "SCANS": "13236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7i-4921000000-427eb6adb85c8df88a30"}, "peaks": [[56.059502, 131.0], [63.057701, 134.0], [65.165199, 134.0], [73.3657, 131.0], [73.717796, 156.0], [75.134697, 163.0], [83.049896, 254.0], [88.591003, 152.0], [93.034203, 191.0], [100.328499, 155.0], [100.745102, 162.0], [109.316803, 161.0], [109.368202, 154.0], [116.048897, 158.0], [130.983307, 352.0], [140.745804, 150.0], [141.352005, 155.0], [158.978394, 999.0], [188.949905, 179.0], [189.092194, 233.0], [211.297806, 167.0], [213.150299, 161.0], [218.830399, 162.0], [221.118607, 233.0], [226.965698, 209.0], [327.160492, 298.0], [335.570709, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334776", "EXTRACTSCAN": "13237", "SCANS": "13237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ml-9530000000-436d4737277feefeb8e0"}, "peaks": [[55.018101, 17.0], [57.033901, 29.0], [59.013199, 46.0], [59.622299, 12.0], [61.1777, 10.0], [71.013397, 786.0], [73.028999, 204.0], [83.013397, 39.0], [83.050003, 14.0], [85.029198, 265.0], [87.008499, 35.0], [89.0242, 48.0], [93.0345, 999.0], [95.013702, 42.0], [97.029404, 20.0], [99.008698, 142.0], [101.024399, 396.0], [108.710503, 13.0], [108.806999, 18.0], [113.024399, 397.0], [125.024101, 33.0], [143.035004, 42.0], [159.029907, 131.0], [161.045593, 657.0], [193.408401, 12.0], [211.042999, 13.0], [244.257797, 12.0], [244.699905, 12.0], [253.253494, 16.0], [255.026901, 336.0], [255.049301, 98.0], [255.088501, 42.0], [255.124207, 248.0], [255.153595, 15.0], [255.159897, 12.0], [255.233093, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380362-01!1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 180.0636 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:6039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334777", "EXTRACTSCAN": "13238", "SCANS": "13238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ot-0709150000-4e94f8149b8b877a3ea4"}, "peaks": [[143.034103, 54.0], [149.044693, 13.0], [161.0448, 101.0], [161.059799, 12.0], [164.047394, 13.0], [165.054901, 598.0], [166.059204, 18.0], [173.544907, 76.0], [179.055298, 533.0], [179.071106, 170.0], [180.058899, 14.0], [196.037506, 11.0], [313.055511, 19.0], [315.123291, 145.0], [327.119995, 75.0], [329.123688, 39.0], [345.133911, 999.0], [346.13739, 70.0], [383.134491, 444.0], [383.190887, 12.0], [384.138397, 29.0], [401.14621, 18.0], [477.176605, 57.0], [479.247711, 176.0], [480.252502, 14.0], [489.176605, 55.0], [507.119385, 13.0], [507.18689, 951.0], [508.19101, 89.0], [517.016113, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 469.2558 Da; putative annotation: N/A; putative formula: C19H40N3O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "940.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_BA6_01_3322:scan:563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334778", "EXTRACTSCAN": "13239", "SCANS": "13239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0010900000-baa95a5a7b8c29bfafb1"}, "peaks": [[83.4823, 20.0], [103.881599, 14.0], [137.024506, 19.0], [153.025299, 28.0], [166.030594, 36.0], [172.857407, 24.0], [181.006195, 18.0], [190.995407, 28.0], [191.035995, 13.0], [193.016006, 84.0], [194.025101, 17.0], [205.018295, 27.0], [206.025894, 29.0], [207.034805, 431.0], [221.375107, 20.0], [222.102402, 34.0], [223.157898, 29.0], [226.009705, 20.0], [249.086807, 37.0], [250.083694, 27.0], [255.139893, 12.0], [277.106812, 27.0], [292.679596, 27.0], [293.150208, 18.0], [323.242188, 19.0], [330.258514, 29.0], [352.240295, 40.0], [355.1539, 34.0], [383.191803, 12.0], [393.144012, 16.0], [395.148804, 30.0], [421.232391, 20.0], [437.240997, 18.0], [439.249908, 48.0], [440.237213, 45.0], [450.200592, 13.0], [453.227509, 18.0], [465.226715, 108.0], [466.235199, 89.0], [466.536102, 26.0], [467.246704, 999.0], [468.250092, 886.0], [469.255615, 234.0], [470.281891, 64.0], [471.282898, 676.0], [472.278595, 140.0], [473.265289, 22.0], [571.98761, 20.0], [797.469727, 15.0], [837.986206, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Diphysin (delta mass: 271.5568 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "812.671000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C7_GC7_01_3213:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334779", "EXTRACTSCAN": "13240", "SCANS": "13240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0091580000-79f11dbc08c90c53e0a5"}, "peaks": [[125.028801, 30.0], [126.026901, 18.0], [145.025299, 28.0], [151.006805, 13.0], [161.026398, 11.0], [217.015793, 127.0], [218.019104, 12.0], [229.049896, 941.0], [230.053101, 61.0], [243.024994, 57.0], [243.635803, 16.0], [265.039703, 23.0], [268.661896, 10.0], [269.043793, 91.0], [270.046112, 14.0], [271.055298, 12.0], [280.629608, 18.0], [282.055389, 11.0], [283.057495, 28.0], [294.053986, 14.0], [305.079987, 25.0], [311.058411, 21.0], [321.044098, 12.0], [343.102112, 25.0], [344.108887, 10.0], [353.034912, 56.0], [371.085907, 21.0], [375.104706, 14.0], [403.08139, 29.0], [411.132599, 12.0], [415.083496, 132.0], [419.076508, 31.0], [446.187408, 11.0], [447.074097, 399.0], [448.076202, 101.0], [449.069611, 10.0], [453.117004, 12.0], [455.121796, 20.0], [497.118286, 43.0], [513.116577, 10.0], [516.128479, 10.0], [541.112305, 999.0], [541.74823, 12.0], [542.114197, 306.0], [543.123779, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 316.1647 Da; putative annotation: N/A; putative formula: C15H20N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:7344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334780", "EXTRACTSCAN": "13241", "SCANS": "13241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0090001000-916cbf80a1fd1cc2c523"}, "peaks": [[71.012802, 69.0], [220.146393, 358.0], [221.154099, 712.0], [231.175201, 39.0], [236.104797, 999.0], [237.112793, 15.0], [258.086212, 21.0], [275.126404, 49.0], [275.164703, 56.0], [276.085693, 10.0], [293.17569, 224.0], [315.158112, 26.0], [387.178711, 12.0], [591.331482, 12.0], [609.340027, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 113.9433 Da; putative annotation: N/A; putative formula: C3OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.968000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:6136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334781", "EXTRACTSCAN": "13242", "SCANS": "13242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7910000000-b8ad6590ed7fd3b2021e"}, "peaks": [[57.033001, 50.0], [59.012402, 476.0], [66.3237, 16.0], [70.704201, 14.0], [71.012398, 106.0], [72.904099, 14.0], [72.991501, 37.0], [73.028, 31.0], [74.023201, 21.0], [75.007202, 110.0], [78.9571, 21.0], [79.789001, 15.0], [82.249603, 15.0], [85.027901, 482.0], [86.031097, 17.0], [87.007004, 65.0], [89.022598, 61.0], [95.012299, 161.0], [96.968002, 27.0], [99.007103, 156.0], [100.931999, 23.0], [103.002098, 80.0], [112.936302, 681.0], [113.022697, 999.0], [113.642097, 20.0], [115.001602, 49.0], [115.073402, 15.0], [115.9188, 43.0], [117.017799, 79.0], [121.130501, 16.0], [129.017303, 67.0], [130.942093, 47.0], [157.012405, 25.0], [174.9888, 20.0], [175.023193, 197.0], [206.896103, 16.0], [206.964905, 26.0], [207.965607, 33.0], [219.527603, 46.0], [244.908798, 20.0], [259.129211, 20.0], [288.897888, 36.0], [288.967407, 111.0], [289.164703, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 294.0736 Da; putative annotation: N/A; putative formula: C14H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_31RM_BESC-331-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run880:scan:1547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334782", "EXTRACTSCAN": "13243", "SCANS": "13243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdi-5902200000-bf6df5d2a139541d2e38"}, "peaks": [[58.005299, 57.0], [59.013199, 485.0], [59.016201, 29.0], [66.736702, 15.0], [69.033997, 60.0], [71.013397, 574.0], [72.992699, 172.0], [73.028999, 180.0], [75.008202, 17.0], [79.018501, 30.0], [81.034302, 47.0], [83.013496, 40.0], [85.029198, 175.0], [87.008598, 47.0], [89.0242, 424.0], [95.013496, 50.0], [97.029297, 80.0], [99.008301, 24.0], [99.045403, 16.0], [101.024399, 654.0], [103.0401, 525.0], [107.014, 59.0], [109.029404, 15.0], [113.024498, 37.0], [119.035004, 291.0], [123.008499, 37.0], [123.144501, 14.0], [125.024498, 643.0], [127.040001, 50.0], [131.035294, 22.0], [135.008804, 471.0], [143.035004, 88.0], [145.050507, 97.0], [152.011505, 35.0], [153.019501, 31.0], [161.024704, 38.0], [163.061203, 658.0], [166.027298, 31.0], [167.035004, 565.0], [189.100906, 14.0], [200.978394, 14.0], [201.815002, 14.0], [205.072006, 47.0], [244.975296, 22.0], [247.082108, 163.0], [289.092285, 33.0], [307.103394, 999.0], [439.162903, 69.0], [443.11969, 537.0], [475.146088, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 289.9625 Da; putative annotation: N/A; putative formula: C6H16OP6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334783", "EXTRACTSCAN": "13244", "SCANS": "13244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-af2974c378b344bf0fb7"}, "peaks": [[52.3815, 15.0], [57.755299, 18.0], [71.054901, 18.0], [76.132401, 14.0], [79.955902, 40.0], [82.662102, 15.0], [85.952698, 15.0], [91.792999, 29.0], [91.938599, 17.0], [96.958504, 42.0], [107.048897, 60.0], [112.210098, 16.0], [114.665497, 18.0], [120.654099, 20.0], [134.036301, 105.0], [149.059601, 176.0], [178.026001, 209.0], [185.574905, 17.0], [187.006393, 145.0], [193.049805, 999.0], [273.007812, 146.0], [303.413391, 18.0], [338.400208, 17.0], [483.006287, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 478.2208 Da; putative annotation: N/A; putative formula: C28H35N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334784", "EXTRACTSCAN": "13245", "SCANS": "13245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9300202000-7c53eaef359c747f895d"}, "peaks": [[57.0331, 81.0], [59.009499, 26.0], [59.012501, 808.0], [67.973198, 24.0], [68.441803, 25.0], [69.032997, 26.0], [71.012398, 810.0], [71.016403, 24.0], [72.373497, 26.0], [73.028, 121.0], [73.0327, 37.0], [83.0121, 29.0], [85.028, 734.0], [85.675598, 25.0], [87.007301, 676.0], [89.023003, 380.0], [89.890297, 26.0], [91.807198, 25.0], [95.012299, 50.0], [101.023102, 158.0], [103.038399, 44.0], [113.023102, 999.0], [115.002098, 112.0], [119.033302, 59.0], [131.034195, 43.0], [157.012802, 89.0], [158.167007, 27.0], [175.023804, 119.0], [211.593399, 28.0], [227.417099, 28.0], [301.181793, 73.0], [319.189301, 66.0], [410.429199, 34.0], [433.22171, 479.0], [477.212189, 406.0], [657.275696, 943.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 385.1732 Da; putative annotation: N/A; putative formula: C18H27NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:3957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334785", "EXTRACTSCAN": "13246", "SCANS": "13246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-3920000000-826cb5f0919c13fa5b0e"}, "peaks": [[56.196701, 13.0], [57.219601, 12.0], [58.005299, 30.0], [59.0131, 134.0], [69.5784, 13.0], [71.013298, 185.0], [72.9925, 25.0], [79.209602, 13.0], [85.029198, 31.0], [89.024101, 263.0], [97.961304, 15.0], [101.024498, 131.0], [113.024101, 78.0], [115.040001, 33.0], [116.071701, 999.0], [119.034897, 101.0], [121.029297, 49.0], [122.084702, 17.0], [123.044998, 83.0], [125.023903, 18.0], [127.047699, 16.0], [152.124496, 16.0], [154.020599, 14.0], [161.045502, 24.0], [167.109299, 16.0], [179.055893, 237.0], [285.097992, 603.0], [306.093903, 18.0], [315.373993, 16.0], [323.098297, 69.0], [499.617096, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 233.1416 Da; putative annotation: N/A; putative formula: C14H19NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C7:scan:944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334786", "EXTRACTSCAN": "13247", "SCANS": "13247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9400000000-52192bd24de7362d0bec"}, "peaks": [[56.081299, 256.0], [56.513802, 236.0], [59.013199, 886.0], [71.013298, 698.0], [78.396004, 230.0], [85.029297, 446.0], [85.156898, 236.0], [89.024002, 999.0], [97.029503, 302.0], [113.024399, 552.0], [119.035202, 574.0], [145.667007, 271.0], [153.020004, 318.0], [161.048004, 319.0], [172.986603, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 369.0671 Da; putative annotation: N/A; putative formula: C19H15NO5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334787", "EXTRACTSCAN": "13248", "SCANS": "13248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0940000000-1fa12ba7345d5a44c5a0"}, "peaks": [[57.033001, 19.0], [61.9869, 24.0], [81.032997, 34.0], [83.012299, 73.0], [109.028099, 33.0], [112.984497, 19.0], [123.0439, 293.0], [124.047699, 17.0], [125.023102, 308.0], [126.026497, 16.0], [129.974503, 13.0], [135.0439, 27.0], [149.0233, 15.0], [151.002594, 15.0], [163.038895, 10.0], [167.033905, 999.0], [168.037292, 70.0], [179.0345, 26.0], [187.0392, 10.0], [191.034302, 22.0], [245.081696, 24.0], [271.061615, 46.0], [289.071808, 767.0], [290.075104, 107.0], [311.053406, 53.0], [313.070892, 10.0], [327.019104, 16.0], [345.029297, 13.0], [373.024902, 42.0], [374.051788, 45.0], [451.120911, 16.0], [489.073914, 12.0], [536.103271, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 166.9388 Da; putative annotation: N/A; putative formula: H-2N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA2_HILICneg:scan:5277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334788", "EXTRACTSCAN": "13249", "SCANS": "13249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7910000000-e344d179d56393125ca0"}, "peaks": [[57.033199, 75.0], [58.028301, 100.0], [59.012501, 999.0], [71.012398, 237.0], [72.991699, 128.0], [73.028, 106.0], [75.007401, 212.0], [84.043999, 64.0], [85.028, 430.0], [86.0233, 133.0], [87.007202, 171.0], [87.0438, 73.0], [89.022697, 189.0], [94.028397, 95.0], [95.012398, 116.0], [99.0075, 107.0], [101.022903, 87.0], [108.044098, 74.0], [108.989502, 77.0], [113.023102, 343.0], [115.002502, 55.0], [117.017899, 63.0], [119.033699, 263.0], [121.039299, 54.0], [124.0392, 93.0], [128.033997, 140.0], [130.990997, 52.0], [133.049301, 269.0], [134.060303, 159.0], [141.015793, 105.0], [145.097, 190.0], [148.062103, 269.0], [152.070404, 211.0], [158.044601, 413.0], [161.044403, 156.0], [163.060196, 234.0], [173.0923, 86.0], [178.992004, 50.0], [181.047501, 107.0], [187.107895, 146.0], [195.003998, 49.0], [213.088501, 52.0], [216.989105, 76.0], [228.989197, 102.0], [240.988998, 72.0], [252.989807, 68.0], [253.119797, 85.0], [254.907196, 50.0], [266.987488, 79.0], [278.987701, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 338.0408 Da; putative annotation: N/A; putative formula: C15H10N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:10315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334789", "EXTRACTSCAN": "13250", "SCANS": "13250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7539101000-822e1b492de1a69d00ce"}, "peaks": [[50.480701, 56.0], [52.0149, 65.0], [54.150902, 63.0], [54.8302, 61.0], [54.872101, 56.0], [56.2747, 59.0], [57.857601, 57.0], [58.796799, 61.0], [59.013302, 113.0], [62.483299, 64.0], [62.626598, 60.0], [62.841202, 56.0], [66.758598, 58.0], [67.0886, 59.0], [81.7472, 69.0], [89.0243, 91.0], [91.912102, 94.0], [91.914597, 85.0], [92.984802, 78.0], [101.3536, 61.0], [102.367897, 58.0], [109.741203, 61.0], [111.365196, 74.0], [114.412399, 66.0], [120.926598, 66.0], [121.029701, 155.0], [134.082596, 84.0], [169.013702, 96.0], [171.414597, 78.0], [172.183502, 88.0], [198.087494, 70.0], [203.071304, 241.0], [205.087006, 219.0], [260.935211, 86.0], [311.128815, 999.0], [312.132385, 187.0], [325.108795, 179.0], [344.257202, 97.0], [367.702515, 90.0], [439.535706, 88.0], [454.545288, 74.0], [455.093414, 71.0], [610.997192, 84.0], [626.294373, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 279.0012 Da; putative annotation: N/A; putative formula: C11H5NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "606.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:10912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334790", "EXTRACTSCAN": "13251", "SCANS": "13251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3459100000-ef456cd48bbe8293c1ae"}, "peaks": [[58.387501, 70.0], [59.013199, 149.0], [63.2799, 82.0], [63.441002, 69.0], [76.387604, 94.0], [80.850899, 76.0], [83.049896, 559.0], [84.053299, 113.0], [89.024002, 150.0], [95.050003, 79.0], [96.142899, 81.0], [109.029602, 131.0], [121.029404, 469.0], [122.032898, 176.0], [145.706802, 86.0], [147.044907, 233.0], [163.113098, 83.0], [163.439804, 89.0], [164.302902, 80.0], [169.014008, 178.0], [174.564301, 85.0], [175.903107, 78.0], [177.354706, 100.0], [179.071594, 137.0], [205.086899, 877.0], [206.090302, 551.0], [207.0923, 212.0], [240.242599, 91.0], [245.579803, 92.0], [250.583694, 89.0], [257.349792, 82.0], [267.012299, 84.0], [289.058685, 86.0], [313.034912, 742.0], [318.810303, 86.0], [325.203094, 126.0], [325.237793, 106.0], [327.124207, 613.0], [328.127106, 643.0], [329.130005, 999.0], [330.133087, 233.0], [331.98941, 96.0], [348.986389, 91.0], [378.960388, 91.0], [421.166107, 102.0], [430.092804, 253.0], [437.757996, 99.0], [447.482788, 96.0], [572.47937, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 77.9865 Da; putative annotation: N/A; putative formula: CH3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_13:scan:4458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334791", "EXTRACTSCAN": "13252", "SCANS": "13252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-5984700000-0b14d4762b9eedc71e3b"}, "peaks": [[59.012798, 82.0], [61.987202, 101.0], [68.994797, 88.0], [71.012604, 139.0], [73.028198, 64.0], [74.023598, 93.0], [80.963997, 102.0], [83.012604, 64.0], [85.028503, 44.0], [87.007599, 138.0], [89.0233, 219.0], [91.713997, 38.0], [99.007797, 78.0], [101.023201, 192.0], [112.984596, 352.0], [113.023399, 226.0], [119.033798, 83.0], [125.023399, 72.0], [130.085602, 84.0], [143.033997, 78.0], [149.045105, 57.0], [154.013504, 176.0], [161.0448, 214.0], [164.894302, 82.0], [179.055893, 85.0], [197.022003, 255.0], [200.481201, 41.0], [210.077103, 80.0], [212.0737, 144.0], [213.159698, 254.0], [222.472, 42.0], [223.997192, 40.0], [234.996597, 50.0], [241.001404, 72.0], [255.005203, 69.0], [255.170303, 196.0], [257.04361, 352.0], [257.149292, 143.0], [291.125885, 80.0], [294.980804, 55.0], [299.160095, 123.0], [323.098114, 60.0], [338.987701, 56.0], [341.108185, 623.0], [342.108002, 45.0], [358.992615, 49.0], [383.118591, 145.0], [418.179199, 284.0], [419.095306, 999.0], [419.197815, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 58.0054 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_A2:scan:57", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334792", "EXTRACTSCAN": "13253", "SCANS": "13253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9800000000-93573f0b86561a5eda72"}, "peaks": [[51.342602, 117.0], [57.436199, 152.0], [59.0131, 301.0], [61.601799, 109.0], [66.539497, 112.0], [68.029999, 121.0], [71.013397, 289.0], [72.992401, 698.0], [73.0289, 204.0], [75.008301, 568.0], [80.9646, 275.0], [83.013298, 207.0], [83.3731, 126.0], [85.029198, 187.0], [87.0084, 448.0], [89.024002, 197.0], [101.024101, 231.0], [103.003403, 270.0], [103.290298, 153.0], [105.019203, 236.0], [113.0243, 248.0], [115.003601, 183.0], [135.030701, 351.0], [145.509201, 167.0], [149.008804, 999.0], [152.985992, 235.0], [163.040497, 251.0], [170.890305, 762.0], [216.954193, 158.0], [251.077698, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 223.6839 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000799:scan:3240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334793", "EXTRACTSCAN": "13254", "SCANS": "13254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3509000000-207047c1a6feed83bd78"}, "peaks": [[59.012501, 192.0], [60.0158, 16.0], [71.012497, 67.0], [72.015701, 13.0], [87.0075, 12.0], [89.023003, 210.0], [90.026497, 53.0], [101.023201, 64.0], [102.026398, 25.0], [113.023003, 51.0], [114.026802, 23.0], [119.033699, 102.0], [120.037201, 34.0], [121.028099, 36.0], [123.0439, 18.0], [131.033707, 20.0], [143.034302, 33.0], [144.037292, 24.0], [161.045105, 47.0], [162.048004, 30.0], [179.055893, 232.0], [180.058899, 162.0], [181.059692, 24.0], [279.232605, 26.0], [280.227295, 23.0], [281.248199, 32.0], [310.238403, 14.0], [341.108704, 193.0], [342.111786, 999.0], [343.113312, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 363.0859 Da; putative annotation: N/A; putative formula: C12H21N5O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "704.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_10_HILICneg:scan:14263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334794", "EXTRACTSCAN": "13255", "SCANS": "13255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ika-4932130100-2e1732c48c6ecb437ef1"}, "peaks": [[59.014198, 491.0], [71.014198, 419.0], [73.0298, 397.0], [74.032501, 146.0], [89.024696, 458.0], [97.029099, 234.0], [101.024696, 717.0], [113.025398, 281.0], [119.0355, 228.0], [128.616898, 137.0], [136.814407, 147.0], [143.0354, 209.0], [161.045197, 999.0], [162.050003, 435.0], [165.972794, 169.0], [179.056396, 461.0], [180.059097, 182.0], [221.0672, 678.0], [222.070694, 272.0], [227.141296, 141.0], [274.738495, 142.0], [281.088409, 192.0], [341.114014, 326.0], [377.234406, 152.0], [383.122803, 425.0], [384.126312, 386.0], [410.663513, 144.0], [425.132812, 171.0], [426.135101, 270.0], [444.821411, 174.0], [545.174683, 258.0], [546.176025, 841.0], [588.191101, 406.0], [704.197388, 446.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 488.1758 Da; putative annotation: N/A; putative formula: C20H40O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334795", "EXTRACTSCAN": "13256", "SCANS": "13256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-8900000000-2a86fab61365c8b37c83"}, "peaks": [[50.157902, 62.0], [52.8367, 53.0], [52.866001, 73.0], [53.158298, 61.0], [56.8778, 64.0], [56.9547, 56.0], [59.012501, 643.0], [68.973, 74.0], [70.618301, 67.0], [71.012497, 637.0], [73.028297, 80.0], [75.6912, 63.0], [85.028397, 110.0], [88.986504, 180.0], [89.023102, 814.0], [95.011902, 92.0], [101.023201, 593.0], [113.023201, 999.0], [119.0336, 348.0], [125.023399, 148.0], [131.033707, 88.0], [143.033905, 164.0], [152.034607, 170.0], [161.044693, 291.0], [163.060394, 146.0], [179.055405, 377.0], [193.783295, 78.0], [221.066498, 112.0], [372.865814, 80.0], [376.704803, 90.0], [400.382294, 79.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 292.1288 Da; putative annotation: N/A; putative formula: C20H20S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:2997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334796", "EXTRACTSCAN": "13257", "SCANS": "13257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-1900500000-6b3378c5f78932374e8e"}, "peaks": [[62.428299, 99.0], [85.029099, 222.0], [95.013901, 144.0], [108.021797, 299.0], [109.029404, 215.0], [121.029198, 171.0], [123.009201, 221.0], [139.491898, 106.0], [145.0298, 197.0], [153.019501, 844.0], [194.110703, 107.0], [320.125092, 158.0], [445.150909, 999.0], [445.207214, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 471.371 Da; putative annotation: N/A; putative formula: C30H49NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "650.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_C7:scan:2322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334797", "EXTRACTSCAN": "13258", "SCANS": "13258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9600000000-dabf0f8d8c768c2f7be0"}, "peaks": [[56.765301, 128.0], [59.0131, 488.0], [60.519501, 157.0], [60.633999, 174.0], [66.297897, 193.0], [71.013199, 495.0], [89.024002, 999.0], [101.0243, 229.0], [113.024498, 440.0], [118.888802, 159.0], [119.035004, 417.0], [167.573593, 185.0], [174.400696, 209.0], [179.057297, 277.0], [288.608398, 191.0], [371.36499, 185.0], [439.87381, 213.0], [544.878418, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 43.0053 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "636.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_D6:scan:1119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334798", "EXTRACTSCAN": "13259", "SCANS": "13259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9380650000-9e166d33a22b2be3ff30"}, "peaks": [[51.312698, 204.0], [52.801701, 196.0], [53.759102, 215.0], [71.013298, 485.0], [95.670502, 248.0], [149.965897, 288.0], [180.299805, 252.0], [239.501999, 272.0], [299.166595, 999.0], [431.203094, 260.0], [461.218597, 704.0], [593.25592, 825.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 225.0455 Da; putative annotation: N/A; putative formula: C12H8N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_DEP:scan:2271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334799", "EXTRACTSCAN": "13260", "SCANS": "13260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-4911927601924134273b"}, "peaks": [[63.9622, 99.0], [86.024696, 47.0], [93.034401, 61.0], [107.049896, 17.0], [117.034599, 70.0], [118.066101, 16.0], [119.050003, 311.0], [121.029198, 65.0], [123.044601, 23.0], [133.029007, 21.0], [133.052994, 59.0], [134.060898, 999.0], [148.076508, 62.0], [162.031601, 32.0], [163.039307, 23.0], [167.0168, 115.0], [172.991104, 42.0], [183.011795, 13.0], [184.043396, 172.0], [198.059204, 21.0], [200.0383, 11.0], [346.07489, 20.0], [360.090393, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 921.5854 Da; putative annotation: N/A; putative formula: C47H80N13PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1100.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:5508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334800", "EXTRACTSCAN": "13261", "SCANS": "13261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-7983050000-86568c295f21d230c418"}, "peaks": [[59.014198, 280.0], [71.014297, 443.0], [73.0299, 135.0], [83.014198, 244.0], [85.0299, 98.0], [87.009399, 208.0], [89.024597, 550.0], [97.029999, 75.0], [101.025002, 590.0], [102.028099, 113.0], [113.024902, 469.0], [114.028702, 82.0], [119.035896, 163.0], [125.0252, 334.0], [126.028801, 92.0], [131.0354, 97.0], [143.035599, 138.0], [161.046097, 274.0], [162.050201, 121.0], [174.690094, 71.0], [179.057404, 102.0], [188.963699, 62.0], [221.068298, 120.0], [235.083893, 179.0], [236.087006, 89.0], [253.094299, 81.0], [264.180603, 69.0], [277.218506, 999.0], [278.22171, 805.0], [279.224213, 309.0], [309.315399, 57.0], [357.208099, 92.0], [397.137695, 361.0], [398.141113, 250.0], [399.140991, 253.0], [400.140503, 88.0], [415.146606, 98.0], [417.150604, 93.0], [541.183472, 121.0], [542.183594, 190.0], [543.182373, 145.0], [559.191711, 216.0], [560.195007, 330.0], [561.192383, 358.0], [562.197998, 130.0], [578.200378, 126.0], [657.367188, 71.0], [1062.394653, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 336.2311 Da; putative annotation: N/A; putative formula: C21H36O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334801", "EXTRACTSCAN": "13262", "SCANS": "13262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-0090000000-223211d7a0c34e55003d"}, "peaks": [[207.140106, 12.0], [220.147293, 175.0], [221.119202, 18.0], [221.155106, 745.0], [235.133896, 19.0], [236.106003, 999.0], [293.176514, 520.0], [317.213196, 34.0], [335.223999, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 224.0563 Da; putative annotation: N/A; putative formula: C6H13N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:6109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334802", "EXTRACTSCAN": "13263", "SCANS": "13263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-0009360000-ce1b587b74ed7bd56933"}, "peaks": [[207.099304, 35.0], [314.068512, 86.0], [324.066711, 87.0], [338.007202, 89.0], [339.079712, 555.0], [342.099915, 45.0], [352.090302, 181.0], [354.113586, 772.0], [369.138794, 394.0], [395.108185, 48.0], [413.1091, 196.0], [413.125305, 564.0], [557.240601, 228.0], [575.211121, 116.0], [593.198792, 999.0], [593.255371, 294.0], [593.308716, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 382.2353 Da; putative annotation: N/A; putative formula: C21H34O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:4128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334803", "EXTRACTSCAN": "13264", "SCANS": "13264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mwi-9502020000-76d61f67b6540439cb37"}, "peaks": [[59.013901, 999.0], [63.971401, 105.0], [71.013901, 861.0], [73.029701, 271.0], [83.013901, 196.0], [85.029602, 306.0], [89.024498, 394.0], [99.008797, 112.0], [101.024399, 716.0], [108.536697, 109.0], [113.024902, 268.0], [119.758003, 106.0], [131.156601, 100.0], [149.046097, 120.0], [161.046204, 399.0], [349.429291, 131.0], [383.243988, 803.0], [514.072021, 148.0], [515.286926, 584.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 598.2477 Da; putative annotation: N/A; putative formula: C24H42N10S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CCP:scan:1148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334804", "EXTRACTSCAN": "13265", "SCANS": "13265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9720000000-877d04d6316440525817"}, "peaks": [[59.012699, 754.0], [68.900398, 285.0], [70.842796, 269.0], [71.012703, 999.0], [83.012802, 314.0], [85.028503, 356.0], [89.022697, 417.0], [96.2649, 279.0], [99.789902, 274.0], [101.023399, 626.0], [113.023102, 741.0], [139.039093, 421.0], [158.822495, 284.0], [161.044098, 553.0], [175.060196, 401.0], [175.444901, 301.0], [216.405304, 305.0], [222.001205, 679.0], [708.566284, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(16:1_18:1) - [3-[hexadec-9-enoyloxy]-2-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 684.216 Da; putative annotation: N/A; putative formula: C46H28N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1517.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:11180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334805", "EXTRACTSCAN": "13266", "SCANS": "13266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0160000090-dcbb5bec20372b515a6a"}, "peaks": [[115.367203, 26.0], [152.994904, 33.0], [173.686096, 59.0], [222.998505, 45.0], [241.009903, 228.0], [253.214706, 168.0], [281.2453, 226.0], [297.032715, 42.0], [358.137695, 27.0], [389.20639, 30.0], [417.237213, 92.0], [579.28717, 110.0], [813.525818, 28.0], [833.51123, 999.0], [989.518677, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetyl-2-hydroxybenzoic acid (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_1:scan:1068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334806", "EXTRACTSCAN": "13267", "SCANS": "13267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-1930000000-455dbb0f99b0ebd9dad4"}, "peaks": [[57.033501, 82.0], [59.012699, 41.0], [80.963898, 33.0], [81.033401, 59.0], [83.012497, 47.0], [92.9944, 37.0], [93.033798, 101.0], [95.049301, 43.0], [96.959099, 44.0], [97.028397, 40.0], [107.049103, 103.0], [109.028503, 76.0], [109.065002, 66.0], [121.028702, 129.0], [121.064796, 34.0], [123.044098, 61.0], [123.080704, 35.0], [133.065002, 48.0], [135.044403, 655.0], [135.056107, 36.0], [135.080597, 49.0], [136.015594, 64.0], [137.023804, 45.0], [137.059296, 53.0], [137.095901, 44.0], [139.075104, 34.0], [149.023697, 999.0], [149.060196, 33.0], [151.0392, 254.0], [151.075897, 79.0], [158.986801, 43.0], [161.059906, 61.0], [161.096298, 58.0], [163.076401, 39.0], [164.010895, 48.0], [179.034607, 312.0], [179.052704, 40.0], [179.069702, 114.0], [179.1073, 90.0], [180.034195, 104.0], [181.014008, 39.0], [205.049805, 66.0], [205.086105, 83.0], [205.123199, 38.0], [220.869202, 66.0], [222.850906, 43.0], [223.024704, 443.0], [223.0616, 266.0], [223.096603, 244.0], [223.133408, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 440.1978 Da; putative annotation: N/A; putative formula: C23H29N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_C10:scan:1200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334807", "EXTRACTSCAN": "13268", "SCANS": "13268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-1950100000-1d2ac7c5f3d99413aa96"}, "peaks": [[56.980099, 18.0], [57.975399, 44.0], [90.034798, 276.0], [122.007103, 31.0], [134.037399, 468.0], [135.045197, 148.0], [149.060699, 321.0], [150.001801, 533.0], [174.997101, 999.0], [175.039093, 16.0], [201.013, 27.0], [235.000504, 877.0], [247.1082, 36.0], [248.115601, 15.0], [273.088013, 28.0], [274.095612, 113.0], [278.990295, 263.0], [289.119385, 234.0], [309.066986, 18.0], [439.1875, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [M+Oac]- Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 59.9926 Da; putative annotation: N/A; putative formula: N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.607000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6082:D3_A_01:scan:2983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334808", "EXTRACTSCAN": "13269", "SCANS": "13269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0013009000-df5506115eb301053fd0"}, "peaks": [[235.206604, 15.0], [237.222305, 52.0], [253.217102, 12.0], [255.232895, 15.0], [261.221985, 16.0], [263.237793, 57.0], [281.248413, 21.0], [347.331909, 41.0], [364.358612, 51.0], [365.342285, 46.0], [366.374115, 16.0], [367.358093, 13.0], [390.374207, 221.0], [392.389893, 62.0], [406.36911, 39.0], [408.384888, 14.0], [598.593079, 35.0], [614.588074, 57.0], [616.603821, 118.0], [632.485474, 16.0], [646.614319, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 234.9918 Da; putative annotation: N/A; putative formula: C6HN7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334809", "EXTRACTSCAN": "13270", "SCANS": "13270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290100000-a4659b4b2afdc48d6398"}, "peaks": [[79.957703, 57.0], [80.965599, 57.0], [122.038002, 17.0], [132.046295, 22.0], [137.061707, 66.0], [181.051697, 393.0], [212.003693, 586.0], [213.007004, 14.0], [217.018997, 100.0], [261.009308, 999.0], [282.991486, 23.0], [496.002594, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 648.0772 Da; putative annotation: N/A; putative formula: C33H20N4O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334810", "EXTRACTSCAN": "13271", "SCANS": "13271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c03-7900300000-26b0443ec560c3511293"}, "peaks": [[59.013699, 358.0], [61.625599, 92.0], [61.928001, 77.0], [66.360199, 84.0], [71.013901, 136.0], [71.389503, 91.0], [72.993301, 482.0], [73.204597, 84.0], [83.337303, 83.0], [85.030098, 148.0], [89.025002, 144.0], [101.025597, 130.0], [103.004204, 183.0], [113.025299, 649.0], [133.015396, 95.0], [193.035797, 999.0], [409.060486, 800.0], [541.696106, 100.0], [708.493774, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 635.2558 Da; putative annotation: N/A; putative formula: C28H41N7O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "830.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_35a_NEG:scan:416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334811", "EXTRACTSCAN": "13272", "SCANS": "13272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7931000000-9e4cc77a4455ab98525c"}, "peaks": [[58.0289, 181.0], [59.012901, 351.0], [75.007797, 999.0], [76.642502, 100.0], [85.028603, 299.0], [97.057602, 108.0], [99.0075, 119.0], [101.778397, 109.0], [112.754898, 95.0], [113.023598, 320.0], [124.039299, 117.0], [127.050499, 251.0], [129.018204, 418.0], [148.607803, 96.0], [149.070602, 175.0], [182.054703, 105.0], [191.082306, 285.0], [195.051193, 492.0], [218.5905, 811.0], [260.104614, 154.0], [303.15329, 168.0], [341.110992, 195.0], [798.271484, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 5'-diphosphate (delta mass: 259.1425 Da; putative annotation: N/A; putative formula: C13H25NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_80_metabolomics_neg:scan:362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334812", "EXTRACTSCAN": "13273", "SCANS": "13273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9424000000-3f36aa0103ad298256d6"}, "peaks": [[52.682499, 14.0], [59.071602, 12.0], [67.5205, 12.0], [72.925598, 12.0], [78.953598, 12.0], [78.958, 999.0], [96.968597, 215.0], [110.0355, 40.0], [112.540398, 13.0], [138.979401, 14.0], [158.913605, 10.0], [158.924606, 488.0], [174.979797, 47.0], [176.935699, 92.0], [217.218002, 78.0], [217.245193, 53.0], [272.957489, 194.0], [303.282288, 31.0], [304.034485, 52.0], [322.043488, 61.0], [344.030609, 33.0], [349.950897, 13.0], [384.000488, 454.0], [402.014404, 39.0], [418.065002, 71.0], [422.324585, 16.0], [661.15332, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU079652 Apomorphine|(6aR)-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-10,11-diol (delta mass: 203.9619 Da; putative annotation: N/A; putative formula: C2HN6O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:4797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334813", "EXTRACTSCAN": "13274", "SCANS": "13274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090000000-b5a5c15473043ec03934"}, "peaks": [[210.092499, 20.0], [222.056, 176.0], [223.076294, 11.0], [236.071594, 16.0], [237.079498, 75.0], [238.087204, 59.0], [266.118591, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 84.0574 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334814", "EXTRACTSCAN": "13275", "SCANS": "13275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v00-3920000000-1085d9f9c6177039766d"}, "peaks": [[51.624901, 45.0], [55.9837, 50.0], [57.342602, 47.0], [59.012798, 287.0], [61.790001, 52.0], [71.012802, 225.0], [74.887497, 52.0], [75.007599, 93.0], [79.863503, 47.0], [85.028397, 105.0], [89.023201, 73.0], [99.007698, 87.0], [99.044098, 228.0], [99.392403, 49.0], [101.059799, 348.0], [103.002502, 999.0], [106.601898, 47.0], [113.023102, 79.0], [115.075401, 960.0], [127.120796, 49.0], [129.018402, 125.0], [129.091202, 157.0], [136.268997, 52.0], [141.528595, 61.0], [143.070099, 65.0], [161.044693, 146.0], [163.990799, 52.0], [175.0233, 90.0], [177.039902, 115.0], [187.060806, 73.0], [189.187302, 52.0], [218.781693, 58.0], [241.073303, 56.0], [276.98761, 137.0], [277.092804, 475.0], [277.127991, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304854 Kainic acid (delta mass: 14.9787 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334815", "EXTRACTSCAN": "13276", "SCANS": "13276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu1-0950000000-dc08c2f48c6f18c7d91a"}, "peaks": [[97.122704, 27.0], [113.195396, 13.0], [123.146698, 14.0], [125.030098, 53.0], [127.115997, 23.0], [135.102402, 13.0], [139.190704, 114.0], [141.147797, 12.0], [151.344803, 13.0], [153.100494, 13.0], [155.1427, 95.0], [157.136993, 24.0], [159.095993, 237.0], [165.176498, 108.0], [167.124603, 77.0], [168.030899, 21.0], [169.129105, 73.0], [170.084503, 15.0], [171.116806, 55.0], [181.071198, 158.0], [183.061096, 739.0], [184.073196, 43.0], [185.259995, 24.0], [186.165802, 26.0], [195.050507, 52.0], [197.1073, 42.0], [199.018097, 999.0], [200.1745, 16.0], [205.060303, 127.0], [209.061096, 773.0], [210.047195, 35.0], [211.077896, 43.0], [212.087006, 860.0], [227.138702, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 175.9782 Da; putative annotation: N/A; putative formula: C5H4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:1651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334816", "EXTRACTSCAN": "13277", "SCANS": "13277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-2921000000-319854a7f3ca4e70da54"}, "peaks": [[50.3969, 35.0], [59.0126, 259.0], [62.158699, 33.0], [69.542, 34.0], [70.447899, 33.0], [79.956001, 183.0], [86.727898, 34.0], [99.924004, 47.0], [109.028397, 104.0], [116.927299, 51.0], [119.049004, 65.0], [121.028603, 87.0], [135.0439, 103.0], [137.059494, 713.0], [181.049698, 999.0], [192.980301, 51.0], [193.983002, 42.0], [195.895905, 35.0], [215.001694, 59.0], [215.070297, 240.0], [240.152405, 41.0], [277.071106, 175.0], [291.606689, 42.0], [316.983002, 40.0], [357.028809, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 238.157 Da; putative annotation: N/A; putative formula: C14H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334817", "EXTRACTSCAN": "13278", "SCANS": "13278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z0-9400100000-430a0a242ea9cd834401"}, "peaks": [[54.252602, 118.0], [56.6213, 146.0], [57.033199, 169.0], [59.0126, 793.0], [71.012604, 774.0], [72.690498, 137.0], [72.9916, 556.0], [75.0075, 383.0], [75.418297, 131.0], [85.028099, 999.0], [86.170601, 158.0], [87.007401, 381.0], [89.022797, 226.0], [98.9524, 140.0], [99.007202, 277.0], [101.023003, 273.0], [103.002197, 197.0], [103.147301, 142.0], [113.022903, 997.0], [131.634201, 163.0], [143.104507, 143.0], [162.781296, 175.0], [191.447296, 172.0], [193.159607, 163.0], [255.159897, 263.0], [263.000305, 175.0], [431.192902, 941.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNITOL (delta mass: 374.1584 Da; putative annotation: N/A; putative formula: C10H26N6O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334818", "EXTRACTSCAN": "13279", "SCANS": "13279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-4914010000-133a280a9236b844a978"}, "peaks": [[59.012299, 176.0], [61.984501, 91.0], [69.728302, 103.0], [71.012497, 349.0], [78.674698, 98.0], [80.326599, 94.0], [83.114799, 101.0], [85.028, 153.0], [89.0233, 274.0], [101.023102, 492.0], [104.5028, 120.0], [113.023499, 200.0], [139.112, 308.0], [163.060303, 184.0], [181.071304, 253.0], [183.102005, 855.0], [193.615601, 122.0], [197.118805, 178.0], [200.762894, 115.0], [225.1129, 221.0], [267.859894, 138.0], [325.114899, 999.0], [343.124115, 282.0], [477.852112, 141.0], [509.220215, 403.0], [527.098083, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 772.2997 Da; putative annotation: N/A; putative formula: C45H44N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334819", "EXTRACTSCAN": "13280", "SCANS": "13280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-5931000000-5fea87df4e6b7de28da7"}, "peaks": [[71.008598, 26.0], [71.012398, 546.0], [72.991699, 78.0], [73.027802, 91.0], [83.012199, 42.0], [85.028099, 191.0], [87.007401, 156.0], [89.017502, 57.0], [89.022903, 999.0], [95.012199, 28.0], [97.028099, 41.0], [101.023003, 752.0], [101.318901, 27.0], [109.028198, 42.0], [113.023003, 510.0], [119.033501, 338.0], [119.866699, 24.0], [121.521698, 38.0], [123.781197, 28.0], [125.023102, 208.0], [131.033493, 124.0], [133.027695, 49.0], [135.0439, 274.0], [137.022903, 48.0], [143.034103, 149.0], [149.044693, 40.0], [161.022995, 149.0], [161.044098, 213.0], [167.033707, 35.0], [168.277206, 29.0], [179.033905, 132.0], [179.054901, 371.0], [181.047806, 30.0], [197.045303, 30.0], [203.055695, 36.0], [221.066101, 572.0], [259.87619, 30.0], [285.040192, 628.0], [285.071289, 30.0], [301.035706, 92.0], [323.097504, 37.0], [365.109589, 69.0], [383.119202, 301.0], [384.123108, 40.0], [395.434814, 31.0], [409.198914, 32.0], [545.172485, 198.0], [736.483276, 49.0], [855.305786, 65.0], [919.036072, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 127.0327 Da; putative annotation: N/A; putative formula: C3H5N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_PQC_2x_HILICneg:scan:10070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334820", "EXTRACTSCAN": "13281", "SCANS": "13281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-3923000000-61d27462d54e6f8314e4"}, "peaks": [[71.014297, 476.0], [84.014, 454.0], [85.0103, 309.0], [102.957001, 324.0], [113.025299, 225.0], [114.024696, 245.0], [115.021301, 209.0], [116.934402, 228.0], [126.025002, 222.0], [127.871101, 173.0], [144.035797, 292.0], [156.035294, 203.0], [186.046799, 487.0], [186.251801, 167.0], [187.044006, 227.0], [216.056702, 416.0], [246.065399, 265.0], [305.918304, 242.0], [306.088715, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 565.5889 Da; putative annotation: N/A; putative formula: C32H71N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.645000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1876:ESTD_100_LILY_fiaDIA_posneg_5:scan:1989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334821", "EXTRACTSCAN": "13282", "SCANS": "13282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fri-8911020000-10b24c9e9d9305585499"}, "peaks": [[58.4618, 219.0], [59.013599, 547.0], [62.392899, 218.0], [68.204201, 275.0], [71.013901, 504.0], [79.424301, 261.0], [85.525299, 236.0], [89.024399, 909.0], [92.177498, 237.0], [96.880501, 222.0], [101.0243, 999.0], [101.454201, 219.0], [102.207298, 237.0], [109.360703, 211.0], [113.024597, 530.0], [119.034798, 466.0], [124.027397, 239.0], [148.968796, 228.0], [152.107605, 257.0], [161.046494, 253.0], [178.799393, 240.0], [221.117706, 271.0], [237.251404, 215.0], [262.891998, 218.0], [327.247101, 228.0], [379.213287, 248.0], [417.608704, 270.0], [515.594971, 235.0], [519.672485, 264.0], [536.505676, 716.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 316.2247 Da; putative annotation: N/A; putative formula: C17H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334822", "EXTRACTSCAN": "13283", "SCANS": "13283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r0a-9501200000-cf4abc7a5d02c9bdba36"}, "peaks": [[55.302399, 92.0], [59.012901, 999.0], [59.0154, 106.0], [59.992901, 79.0], [60.275902, 78.0], [62.371201, 88.0], [71.012901, 481.0], [71.929398, 86.0], [73.028801, 142.0], [75.834702, 85.0], [79.052399, 88.0], [79.222198, 101.0], [80.699402, 93.0], [83.013, 100.0], [85.0289, 234.0], [89.019302, 104.0], [89.023804, 636.0], [101.0242, 762.0], [113.024399, 367.0], [119.034897, 254.0], [131.404297, 111.0], [145.865295, 97.0], [148.882996, 96.0], [161.045303, 166.0], [179.056305, 165.0], [183.012207, 113.0], [187.348206, 126.0], [194.865906, 113.0], [206.841705, 117.0], [247.031693, 106.0], [257.834412, 97.0], [333.228912, 293.0], [356.170502, 113.0], [495.280609, 926.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosamine, 6-sulfate (delta mass: 82.0033 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4H:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334823", "EXTRACTSCAN": "13284", "SCANS": "13284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-1950000000-f8a83ff6223b6c1a9f16"}, "peaks": [[56.6577, 18.0], [57.0816, 18.0], [63.553799, 16.0], [96.959801, 273.0], [103.589401, 19.0], [109.953598, 19.0], [118.866501, 22.0], [123.647003, 19.0], [127.556801, 18.0], [130.291397, 21.0], [138.970306, 999.0], [157.891998, 22.0], [160.951797, 54.0], [161.783401, 18.0], [168.980804, 28.0], [173.453995, 60.0], [173.463394, 192.0], [198.991501, 672.0], [220.973404, 282.0], [258.028595, 891.0], [258.044312, 37.0], [259.356903, 19.0], [261.448303, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3-hydroxybenzoate (delta mass: 30.0095 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334824", "EXTRACTSCAN": "13285", "SCANS": "13285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxs-1900000000-92aa4e1ef4aa5450b0aa"}, "peaks": [[59.012501, 22.0], [67.017601, 30.0], [68.996803, 50.0], [69.823997, 44.0], [75.007301, 19.0], [81.033096, 12.0], [93.033203, 192.0], [95.012398, 23.0], [95.048798, 40.0], [96.7771, 12.0], [99.007401, 49.0], [107.048698, 29.0], [108.020203, 80.0], [109.027901, 38.0], [119.048599, 12.0], [121.028, 167.0], [121.063797, 12.0], [122.027199, 16.0], [122.035896, 206.0], [123.043602, 87.0], [133.027802, 21.0], [134.035706, 17.0], [135.043503, 13.0], [136.015198, 140.0], [137.022995, 54.0], [149.022903, 277.0], [150.030807, 999.0], [151.038605, 297.0], [151.075104, 107.0], [153.054306, 124.0], [161.022903, 21.0], [162.031097, 12.0], [163.038406, 15.0], [164.046799, 52.0], [165.018005, 91.0], [165.033295, 10.0], [165.054398, 822.0], [166.057602, 16.0], [180.026306, 10.0], [180.041794, 168.0], [195.029007, 194.0], [195.065094, 185.0], [195.101395, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 147.068 Da; putative annotation: DL-Phenylalanine; putative formula: C9H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334825", "EXTRACTSCAN": "13286", "SCANS": "13286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-61113ac2212b061bb6c3"}, "peaks": [[50.918598, 12.0], [58.0047, 15.0], [59.0098, 22.0], [59.012501, 255.0], [61.9869, 18.0], [69.033096, 13.0], [71.012299, 70.0], [72.007698, 74.0], [72.987602, 27.0], [72.991699, 546.0], [73.028, 42.0], [75.007301, 41.0], [85.028099, 141.0], [89.022697, 30.0], [90.344704, 12.0], [91.800102, 62.0], [97.028198, 36.0], [98.023697, 18.0], [101.022903, 46.0], [102.285599, 14.0], [103.002098, 92.0], [112.039101, 15.0], [113.023003, 169.0], [114.054298, 20.0], [115.550598, 13.0], [118.064697, 70.0], [121.734802, 16.0], [124.0392, 14.0], [127.049896, 58.0], [131.033493, 21.0], [135.0439, 12.0], [136.305801, 13.0], [142.065094, 14.0], [144.080795, 97.0], [147.043793, 303.0], [147.265305, 14.0], [149.059692, 63.0], [161.022797, 15.0], [164.059799, 12.0], [164.070496, 999.0], [164.091003, 18.0], [186.092102, 18.0], [198.091293, 14.0], [206.081497, 45.0], [230.144897, 16.0], [248.092499, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 146.0368 Da; putative annotation: trans-2-Hydroxycinnamic acid; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:6960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334826", "EXTRACTSCAN": "13287", "SCANS": "13287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g1-2900000000-ffedae3dc4dafe66aa05"}, "peaks": [[51.244499, 39.0], [57.278599, 48.0], [59.0131, 84.0], [62.261799, 63.0], [69.353104, 46.0], [69.484901, 56.0], [71.013199, 75.0], [72.527901, 52.0], [72.9925, 59.0], [75.0084, 92.0], [75.453201, 49.0], [76.647903, 49.0], [77.424698, 46.0], [77.753998, 48.0], [85.029099, 157.0], [91.913498, 81.0], [99.008598, 123.0], [100.133202, 55.0], [101.0243, 107.0], [117.431503, 61.0], [119.049896, 353.0], [120.053703, 74.0], [120.283203, 59.0], [129.019501, 161.0], [135.045105, 645.0], [159.030106, 125.0], [162.379501, 50.0], [163.039902, 999.0], [163.046295, 61.0], [164.043304, 86.0], [177.040604, 157.0], [179.035202, 207.0], [195.050797, 865.0], [196.054901, 69.0], [202.198196, 54.0], [221.046005, 84.0], [269.737915, 60.0], [330.792389, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 176.0686 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250MLNEG:scan:164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334827", "EXTRACTSCAN": "13288", "SCANS": "13288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kml-7900000000-0af3a66578e3eca099ce"}, "peaks": [[59.012798, 645.0], [71.012901, 517.0], [73.028198, 229.0], [83.012703, 128.0], [85.028, 261.0], [85.7995, 58.0], [89.023201, 235.0], [96.959099, 175.0], [101.016296, 65.0], [101.023399, 999.0], [113.0233, 283.0], [119.033699, 102.0], [132.558502, 66.0], [159.029404, 61.0], [160.601807, 75.0], [161.044907, 121.0], [193.071106, 765.0], [220.021194, 254.0], [333.348389, 67.0], [355.123413, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 460.1589 Da; putative annotation: Kelampayoside A; putative formula: C20H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098422_n:scan:786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334828", "EXTRACTSCAN": "13289", "SCANS": "13289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070b-9500000000-a6b4a763c3647953192c"}, "peaks": [[51.027599, 135.0], [51.891499, 138.0], [55.382801, 135.0], [55.932999, 142.0], [57.570702, 149.0], [59.012299, 566.0], [60.996498, 155.0], [71.012398, 567.0], [71.968201, 144.0], [77.629601, 160.0], [89.023201, 997.0], [99.007599, 999.0], [101.022903, 263.0], [113.022903, 541.0], [125.0233, 651.0], [131.033905, 247.0], [143.034195, 203.0], [179.055603, 200.0], [191.055603, 298.0], [265.840515, 215.0], [328.272491, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 174.0339 Da; putative annotation: 7,8-Dihydroxy-4-methylcoumarin; putative formula: C10H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS316:20101205_28_neg_31:scan:510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334829", "EXTRACTSCAN": "13290", "SCANS": "13290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kg-0930000000-967704cedbad68c2646d"}, "peaks": [[83.276398, 37.0], [89.059601, 38.0], [109.928398, 130.0], [110.917397, 38.0], [125.128799, 36.0], [129.020096, 137.0], [135.652206, 41.0], [142.018707, 42.0], [143.016098, 161.0], [147.030594, 170.0], [152.1922, 38.0], [165.041199, 712.0], [172.030502, 98.0], [173.0271, 398.0], [190.040604, 234.0], [191.037201, 999.0], [196.920593, 99.0], [223.208405, 37.0], [231.031693, 145.0], [248.045898, 160.0], [249.042297, 580.0], [259.062714, 60.0], [263.057709, 141.0], [268.570801, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 273.0606 Da; putative annotation: N/A; putative formula: C10H15N3O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334830", "EXTRACTSCAN": "13291", "SCANS": "13291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0960000000-4c7d7d945c3c2f9408d8"}, "peaks": [[100.003998, 94.0], [113.0242, 19.0], [134.037292, 29.0], [134.061203, 113.0], [149.060593, 26.0], [163.063995, 52.0], [177.055405, 38.0], [178.050903, 999.0], [178.085205, 18.0], [190.050995, 25.0], [191.058807, 38.0], [206.082108, 208.0], [250.072006, 597.0], [257.029907, 29.0], [272.053986, 141.0], [275.064087, 23.0], [275.093201, 25.0], [451.113098, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 190.0844 Da; putative annotation: N/A; putative formula: C8H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_23_HILICneg:scan:9620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334831", "EXTRACTSCAN": "13292", "SCANS": "13292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9327000000-57214e5a07a8cc35946e"}, "peaks": [[45.723301, 200.0], [59.013901, 999.0], [71.014198, 359.0], [85.029701, 208.0], [89.024597, 463.0], [97.642303, 206.0], [101.025002, 385.0], [119.037102, 228.0], [161.046799, 283.0], [207.089203, 349.0], [244.983398, 256.0], [368.984711, 561.0], [369.136414, 969.0], [369.211914, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-1H-indole (delta mass: 43.8939 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_02:scan:2802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334832", "EXTRACTSCAN": "13293", "SCANS": "13293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-7d701b911f975dc2f712"}, "peaks": [[99.924599, 25.0], [118.965202, 122.0], [128.049606, 28.0], [129.053101, 82.0], [130.065201, 274.0], [131.068695, 999.0], [146.960297, 375.0], [173.042999, 22.0], [174.955505, 40.0], [175.059006, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 370.1118 Da; putative annotation: N/A; putative formula: C16H23N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334833", "EXTRACTSCAN": "13294", "SCANS": "13294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8950000000-e3afa744e6ae9c2fd149"}, "peaks": [[54.2379, 88.0], [57.498199, 104.0], [59.012699, 466.0], [67.736801, 110.0], [71.012604, 469.0], [72.6642, 98.0], [85.028297, 140.0], [87.0075, 161.0], [89.023201, 403.0], [89.255997, 102.0], [89.394699, 99.0], [96.2705, 110.0], [96.530502, 99.0], [101.0233, 388.0], [103.062103, 96.0], [104.498497, 90.0], [113.023201, 702.0], [127.352097, 98.0], [129.590195, 113.0], [141.434494, 90.0], [146.429993, 95.0], [147.186493, 106.0], [148.192703, 101.0], [149.044907, 244.0], [170.284195, 100.0], [183.748901, 141.0], [191.512695, 122.0], [218.052307, 438.0], [218.065598, 999.0], [220.345993, 103.0], [221.377808, 104.0], [320.366089, 111.0], [322.624786, 102.0], [470.045685, 117.0], [496.886993, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 203.1163 Da; putative annotation: N/A; putative formula: C10H21NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334834", "EXTRACTSCAN": "13295", "SCANS": "13295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5910000000-86955f88fb7249a174cc"}, "peaks": [[51.084099, 30.0], [59.012798, 354.0], [60.496498, 28.0], [62.6012, 28.0], [70.877502, 29.0], [71.012802, 88.0], [73.028397, 148.0], [83.012497, 37.0], [89.023399, 607.0], [99.9245, 34.0], [101.023499, 105.0], [103.004799, 37.0], [113.023598, 57.0], [128.0345, 76.0], [130.077393, 20.0], [130.086304, 999.0], [131.033905, 285.0], [154.087997, 37.0], [164.057007, 51.0], [175.103699, 30.0], [198.076401, 450.0], [208.143204, 39.0], [214.592606, 31.0], [218.068207, 144.0], [223.025406, 44.0], [308.105408, 36.0], [352.101501, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 163.0636 Da; putative annotation: N/A; putative formula: C9H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334835", "EXTRACTSCAN": "13296", "SCANS": "13296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-6931000000-88627af13c2b25889bae"}, "peaks": [[59.012901, 551.0], [61.987499, 54.0], [71.0084, 81.0], [71.012901, 953.0], [73.028603, 372.0], [73.032997, 53.0], [74.023697, 587.0], [83.012703, 56.0], [85.028397, 242.0], [87.007797, 97.0], [88.039497, 172.0], [89.023399, 220.0], [99.008003, 114.0], [101.023499, 667.0], [102.0186, 120.0], [108.044502, 278.0], [113.023598, 447.0], [115.002701, 194.0], [116.071701, 85.0], [122.060303, 374.0], [127.049797, 96.0], [128.0345, 218.0], [130.0867, 72.0], [136.075806, 259.0], [138.055405, 276.0], [143.034897, 92.0], [159.0289, 89.0], [161.044296, 242.0], [164.035294, 129.0], [166.0504, 56.0], [180.065598, 233.0], [182.045395, 999.0], [187.107895, 82.0], [208.097198, 693.0], [212.056793, 114.0], [224.056702, 167.0], [228.1353, 62.0], [228.172195, 327.0], [229.156097, 86.0], [254.068298, 57.0], [272.124695, 188.0], [282.148102, 90.0], [284.077515, 195.0], [298.139587, 103.0], [300.115509, 52.0], [326.135895, 158.0], [326.172302, 160.0], [344.098785, 171.0], [344.139404, 217.0], [344.185608, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 1358.4928 Da; putative annotation: N/A; putative formula: C66H70N16O15S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1511.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_RC8_01_8271:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334836", "EXTRACTSCAN": "13297", "SCANS": "13297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910002000-46f6cac7b35892507ba6"}, "peaks": [[81.035301, 30.0], [97.0299, 44.0], [99.045197, 74.0], [107.013702, 31.0], [109.029602, 72.0], [111.045303, 108.0], [121.028801, 45.0], [123.007896, 24.0], [124.014702, 14.0], [125.024002, 191.0], [126.028999, 18.0], [127.040497, 21.0], [137.0242, 48.0], [138.031601, 32.0], [139.039902, 132.0], [141.019302, 19.0], [151.003403, 155.0], [152.010193, 71.0], [153.019104, 999.0], [154.022995, 43.0], [165.056503, 17.0], [169.013794, 166.0], [171.030502, 219.0], [175.076508, 15.0], [201.054092, 19.0], [203.0728, 19.0], [219.065704, 24.0], [245.0448, 24.0], [247.059799, 24.0], [263.057495, 113.0], [264.056488, 21.0], [265.072906, 63.0], [281.068695, 18.0], [283.080902, 19.0], [377.125702, 87.0], [378.128693, 17.0], [489.178406, 31.0], [513.137512, 20.0], [529.140015, 17.0], [531.15332, 73.0], [532.152771, 15.0], [547.140991, 19.0], [549.163696, 17.0], [623.176514, 26.0], [625.194702, 221.0], [626.198792, 56.0], [641.190796, 119.0], [642.194519, 42.0], [643.204712, 211.0], [644.211914, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 794.3131 Da; putative annotation: N/A; putative formula: C39H50N6O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1541.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8505:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334837", "EXTRACTSCAN": "13298", "SCANS": "13298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1632115900-cefbc85c62bc92a1f12b"}, "peaks": [[71.013199, 17.0], [85.0289, 14.0], [87.008904, 31.0], [89.024399, 79.0], [99.045601, 70.0], [101.022903, 77.0], [113.024498, 76.0], [119.034897, 63.0], [131.034607, 81.0], [141.051407, 13.0], [143.034195, 157.0], [149.044998, 17.0], [159.029099, 15.0], [161.044601, 241.0], [179.056396, 291.0], [191.037796, 12.0], [221.067398, 307.0], [222.065796, 13.0], [243.070099, 12.0], [249.058304, 12.0], [261.090912, 14.0], [263.0784, 149.0], [287.035004, 11.0], [305.085999, 12.0], [323.100311, 221.0], [341.110291, 100.0], [342.111694, 22.0], [360.385895, 11.0], [365.127594, 11.0], [423.14389, 21.0], [467.137207, 17.0], [485.151794, 202.0], [486.157196, 22.0], [503.166992, 66.0], [504.172699, 25.0], [585.2099, 85.0], [586.212585, 22.0], [589.177185, 12.0], [647.205322, 504.0], [648.213074, 141.0], [665.213623, 139.0], [666.209778, 16.0], [747.255798, 999.0], [748.263428, 273.0], [749.259827, 52.0], [769.245911, 12.0], [770.228271, 13.0], [793.258118, 14.0], [1056.716431, 26.0], [1495.541382, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 162.0161 Da; putative annotation: N/A; putative formula: C5H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097023_n:scan:139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334838", "EXTRACTSCAN": "13299", "SCANS": "13299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6900000000-35de215715afe7392f5a"}, "peaks": [[57.033001, 34.0], [59.012299, 145.0], [71.012299, 183.0], [72.987701, 40.0], [72.9916, 258.0], [73.027802, 171.0], [75.007202, 257.0], [78.957497, 37.0], [83.012299, 40.0], [85.028099, 191.0], [87.007202, 114.0], [89.023102, 93.0], [95.012604, 35.0], [96.958702, 312.0], [97.028, 39.0], [99.007202, 75.0], [99.043602, 51.0], [101.023003, 211.0], [103.001999, 32.0], [105.018097, 137.0], [111.007301, 112.0], [113.023003, 160.0], [115.002296, 44.0], [123.043999, 30.0], [125.023201, 53.0], [127.002296, 52.0], [129.018097, 92.0], [131.033798, 35.0], [135.028503, 44.0], [136.938797, 47.0], [139.002701, 110.0], [143.034195, 44.0], [145.013199, 96.0], [149.008301, 182.0], [149.044693, 51.0], [152.916107, 54.0], [157.013199, 52.0], [161.043793, 105.0], [163.060196, 999.0], [165.040207, 38.0], [177.017502, 31.0], [179.054993, 64.0], [181.071106, 87.0], [193.034698, 60.0], [205.034607, 85.0], [205.071198, 30.0], [265.058594, 54.0], [325.052002, 144.0], [325.078888, 33.0], [325.111389, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucralose (delta mass: 45.8326 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201905_SW_2673_neg:scan:3656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334839", "EXTRACTSCAN": "13300", "SCANS": "13300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbm-5905000000-aa37bf4ac4744b2ff010"}, "peaks": [[50.722, 68.0], [52.935902, 50.0], [59.013302, 288.0], [59.289902, 50.0], [61.401299, 48.0], [61.835499, 52.0], [62.705799, 55.0], [71.013397, 152.0], [73.029099, 77.0], [80.076401, 53.0], [87.008598, 720.0], [97.029503, 102.0], [101.024399, 943.0], [110.385498, 69.0], [113.024498, 73.0], [125.0242, 133.0], [131.480301, 49.0], [139.165298, 59.0], [143.034897, 999.0], [146.298996, 55.0], [146.997406, 56.0], [161.045502, 163.0], [179.035202, 64.0], [197.022095, 145.0], [205.161407, 66.0], [212.805695, 70.0], [233.434799, 56.0], [267.837189, 52.0], [291.269104, 56.0], [313.212402, 54.0], [321.000793, 51.0], [326.998596, 64.0], [339.067902, 56.0], [358.024414, 59.0], [359.030396, 726.0], [395.007385, 603.0], [418.320587, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tuberonic acid glucoside (delta mass: 198.0288 Da; putative annotation: N/A; putative formula: C8H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334840", "EXTRACTSCAN": "13301", "SCANS": "13301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9416000000-eec075efdbfae1c93ba9"}, "peaks": [[53.772301, 26.0], [55.285599, 26.0], [57.160198, 21.0], [59.012501, 726.0], [61.965599, 29.0], [61.987099, 26.0], [67.052101, 23.0], [71.012497, 291.0], [73.028099, 38.0], [83.012398, 96.0], [85.028198, 52.0], [89.0177, 24.0], [89.023003, 476.0], [91.7985, 43.0], [101.023003, 353.0], [102.138496, 28.0], [113.023003, 194.0], [119.0336, 272.0], [161.044495, 55.0], [163.111893, 43.0], [179.054596, 48.0], [183.880295, 28.0], [207.102203, 204.0], [216.275803, 25.0], [229.690201, 27.0], [296.868011, 31.0], [314.7453, 30.0], [333.012787, 27.0], [369.154999, 349.0], [387.166107, 999.0], [388.169495, 47.0], [409.117889, 33.0], [411.16571, 57.0], [421.099213, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 152.0471 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_70RZM_BESC-847-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run483:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334841", "EXTRACTSCAN": "13302", "SCANS": "13302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-2968800000-bf000fe6194906b0c3d3"}, "peaks": [[71.013802, 60.0], [85.029701, 11.0], [89.024399, 163.0], [97.029602, 11.0], [101.024399, 122.0], [113.024498, 109.0], [119.035004, 137.0], [121.029602, 12.0], [123.045197, 91.0], [125.024498, 92.0], [131.035095, 40.0], [143.035004, 65.0], [147.903, 10.0], [147.911896, 19.0], [147.921707, 21.0], [147.931503, 13.0], [147.940903, 12.0], [149.0457, 28.0], [161.0457, 129.0], [179.056198, 186.0], [202.078796, 322.0], [202.095901, 72.0], [202.100494, 47.0], [202.107605, 22.0], [221.066803, 101.0], [245.066803, 18.0], [263.077209, 44.0], [285.098114, 145.0], [289.071899, 20.0], [311.053497, 17.0], [323.098511, 999.0], [323.122314, 14.0], [341.088287, 13.0], [341.109314, 22.0], [447.151001, 805.0], [447.223602, 12.0], [493.156586, 206.0], [493.223114, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 266.1516 Da; putative annotation: N/A; putative formula: C15H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:10656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334842", "EXTRACTSCAN": "13303", "SCANS": "13303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11e9-9520000000-5cf68b56045bc68d87c5"}, "peaks": [[51.9133, 214.0], [52.492199, 216.0], [52.664501, 225.0], [53.042, 202.0], [53.121399, 213.0], [54.423801, 185.0], [56.998699, 205.0], [59.013199, 999.0], [59.306801, 236.0], [59.827099, 254.0], [63.283199, 217.0], [63.323601, 227.0], [63.734798, 241.0], [64.919998, 216.0], [65.546402, 248.0], [71.013298, 671.0], [73.028801, 325.0], [73.815697, 248.0], [85.029198, 306.0], [89.024101, 295.0], [90.783401, 243.0], [91.914001, 295.0], [101.0242, 848.0], [103.822701, 300.0], [113.024399, 380.0], [133.054901, 255.0], [148.452393, 309.0], [161.045395, 407.0], [179.626205, 261.0], [183.138702, 689.0], [187.925598, 258.0], [219.459198, 260.0], [227.129196, 711.0], [239.367798, 245.0], [296.6604, 292.0], [299.990509, 575.0], [301.999786, 326.0], [379.608002, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 242.1153 Da; putative annotation: N/A; putative formula: C12H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334843", "EXTRACTSCAN": "13304", "SCANS": "13304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-4900000000-7eaf141f0c018652df43"}, "peaks": [[50.934898, 29.0], [52.341099, 29.0], [59.013, 481.0], [60.145901, 26.0], [66.3675, 31.0], [69.033897, 61.0], [71.013199, 459.0], [73.028801, 42.0], [77.153801, 31.0], [77.544197, 33.0], [89.024002, 626.0], [89.026497, 44.0], [90.287903, 33.0], [90.317101, 41.0], [95.013603, 57.0], [97.029198, 44.0], [101.024101, 356.0], [107.013901, 48.0], [113.024399, 262.0], [119.034897, 177.0], [119.0504, 97.0], [121.029503, 54.0], [123.008797, 79.0], [125.0243, 208.0], [130.2883, 42.0], [131.034897, 263.0], [135.0448, 37.0], [139.1129, 196.0], [143.035004, 69.0], [149.045395, 71.0], [151.015594, 36.0], [167.071701, 127.0], [169.014099, 506.0], [181.087006, 46.0], [183.1026, 999.0], [183.110397, 57.0], [184.1064, 134.0], [191.056503, 118.0], [207.051804, 63.0], [221.009094, 47.0], [275.020203, 61.0], [300.99939, 82.0], [316.014587, 45.0], [316.032196, 41.0], [367.211304, 39.0], [391.19809, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 192.0635 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:2467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334844", "EXTRACTSCAN": "13305", "SCANS": "13305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0928000000-a39949f83e8a53545f3e"}, "peaks": [[50.842098, 37.0], [59.012402, 37.0], [74.169403, 37.0], [81.371597, 39.0], [108.020401, 50.0], [109.027901, 154.0], [119.090698, 36.0], [121.028, 73.0], [123.043098, 54.0], [134.035599, 93.0], [136.015106, 91.0], [145.0271, 91.0], [146.035599, 85.0], [148.015198, 233.0], [149.0224, 99.0], [150.030197, 55.0], [151.0392, 70.0], [153.054001, 177.0], [161.023605, 46.0], [163.038895, 331.0], [164.046494, 78.0], [165.054001, 57.0], [174.029694, 49.0], [178.992493, 44.0], [179.069595, 63.0], [181.049194, 106.0], [193.049301, 118.0], [200.145599, 40.0], [226.061493, 55.0], [253.051102, 56.0], [254.056702, 190.0], [269.082306, 253.0], [270.090912, 69.0], [313.1073, 74.0], [328.095306, 55.0], [343.079193, 77.0], [343.118286, 999.0], [373.12851, 907.0], [461.183289, 43.0], [535.213928, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 36.2687 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank01_neg:scan:6201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334845", "EXTRACTSCAN": "13306", "SCANS": "13306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5923000000-b4177ea2adec90cf0c3c"}, "peaks": [[50.365601, 63.0], [59.013401, 158.0], [71.013397, 350.0], [73.029099, 150.0], [84.262199, 78.0], [84.427299, 69.0], [85.029297, 149.0], [89.084602, 73.0], [96.947098, 67.0], [101.0243, 334.0], [113.0242, 178.0], [116.364098, 68.0], [116.907097, 157.0], [159.029404, 69.0], [161.045395, 999.0], [187.969299, 97.0], [189.040207, 136.0], [201.388397, 75.0], [206.897598, 239.0], [228.918594, 71.0], [279.208313, 113.0], [306.95459, 391.0], [342.932495, 115.0], [343.224487, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 30.0099 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334846", "EXTRACTSCAN": "13307", "SCANS": "13307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9700000000-ee6822ba0fc55d36d261"}, "peaks": [[55.0177, 13.0], [57.033401, 48.0], [58.004799, 24.0], [59.0126, 493.0], [69.033302, 32.0], [71.012604, 291.0], [72.991798, 66.0], [73.028297, 59.0], [81.033401, 94.0], [83.012604, 142.0], [84.0205, 17.0], [85.028198, 590.0], [86.031601, 15.0], [87.0075, 173.0], [87.0439, 15.0], [88.0392, 10.0], [89.023201, 565.0], [90.026398, 13.0], [94.923798, 32.0], [97.028297, 129.0], [99.007698, 48.0], [99.0439, 24.0], [101.023201, 109.0], [103.039001, 15.0], [108.055496, 17.0], [113.023102, 28.0], [115.039001, 13.0], [117.018097, 28.0], [119.033798, 34.0], [125.023499, 33.0], [129.018295, 24.0], [131.033905, 367.0], [132.037598, 13.0], [136.086899, 13.0], [141.018097, 15.0], [143.034103, 14.0], [159.028793, 29.0], [161.044601, 689.0], [162.048294, 18.0], [179.001205, 12.0], [179.055405, 999.0], [179.088898, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179935-02!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 476.172 Da; putative annotation: N/A; putative formula: C21H32O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:8295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334847", "EXTRACTSCAN": "13308", "SCANS": "13308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4394200100-dc8c3ffdd6ce2899d64b"}, "peaks": [[50.517601, 64.0], [51.022499, 54.0], [52.573898, 62.0], [60.2253, 59.0], [60.6633, 59.0], [62.619801, 58.0], [63.3895, 57.0], [71.013496, 75.0], [71.600304, 62.0], [72.649803, 71.0], [85.709503, 61.0], [87.137802, 87.0], [91.913399, 112.0], [111.031403, 72.0], [118.628304, 73.0], [121.029602, 121.0], [125.024597, 93.0], [128.386597, 68.0], [129.6353, 86.0], [169.014603, 223.0], [205.087097, 236.0], [228.042801, 999.0], [229.048096, 149.0], [241.050598, 306.0], [327.123688, 430.0], [355.119507, 238.0], [371.675812, 89.0], [415.124695, 118.0], [444.10141, 92.0], [477.176788, 219.0], [489.577301, 93.0], [518.021912, 85.0], [528.265076, 81.0], [664.885376, 83.0], [705.161072, 83.0], [733.13147, 90.0], [735.96051, 93.0], [869.981384, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 160.1096 Da; putative annotation: N/A; putative formula: C8H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:7612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334848", "EXTRACTSCAN": "13309", "SCANS": "13309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2920000000-3187efeade15714efc0e"}, "peaks": [[50.3792, 14.0], [50.633301, 14.0], [50.935299, 13.0], [52.7854, 12.0], [52.902401, 12.0], [57.033798, 20.0], [58.205399, 16.0], [59.013, 50.0], [60.450699, 16.0], [60.950901, 14.0], [66.528397, 16.0], [69.968697, 14.0], [70.688904, 16.0], [71.013199, 40.0], [75.008003, 21.0], [75.984703, 14.0], [85.0289, 144.0], [87.008102, 27.0], [93.034103, 29.0], [95.716301, 16.0], [101.0243, 25.0], [101.060501, 171.0], [110.019302, 15.0], [111.008499, 20.0], [113.020302, 16.0], [113.024399, 53.0], [125.059998, 17.0], [125.855202, 17.0], [135.044907, 24.0], [144.3125, 16.0], [145.029297, 189.0], [161.0242, 33.0], [173.045395, 40.0], [191.056, 999.0], [216.006607, 86.0], [217.014206, 47.0], [219.030396, 20.0], [220.025299, 55.0], [247.024704, 47.0], [248.031799, 32.0], [249.061203, 45.0], [253.071899, 17.0], [262.072693, 33.0], [275.019897, 87.0], [321.025787, 24.0], [351.130188, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 168.0419 Da; putative annotation: N/A; putative formula: C8H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334849", "EXTRACTSCAN": "13310", "SCANS": "13310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-75b8a721a45f7f80c925"}, "peaks": [[52.426201, 35.0], [55.393101, 39.0], [59.013599, 999.0], [59.016998, 41.0], [71.013702, 164.0], [73.029602, 55.0], [85.029099, 49.0], [101.024002, 101.0], [113.024399, 82.0], [116.928299, 81.0], [123.008301, 95.0], [125.0242, 59.0], [136.444, 38.0], [161.0457, 214.0], [257.050201, 37.0], [278.751587, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-D-Xylobiose (delta mass: 342.1173 Da; putative annotation: N/A; putative formula: C23H19OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:6684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334850", "EXTRACTSCAN": "13311", "SCANS": "13311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9470000000-3a8c6acfa50542a917a0"}, "peaks": [[59.0135, 198.0], [61.2015, 68.0], [61.756599, 52.0], [62.945801, 59.0], [71.013802, 419.0], [83.013603, 55.0], [84.751198, 59.0], [85.029297, 289.0], [87.0084, 71.0], [89.023903, 97.0], [94.283401, 57.0], [97.028702, 68.0], [101.0243, 125.0], [113.0242, 189.0], [161.0448, 172.0], [179.055603, 172.0], [187.216202, 59.0], [221.067093, 86.0], [222.617294, 96.0], [281.0867, 999.0], [306.468292, 58.0], [472.622589, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 232.0499 Da; putative annotation: N/A; putative formula: C12H4N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:2882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334851", "EXTRACTSCAN": "13312", "SCANS": "13312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2j-6912100000-99a0f154bae4ad3811e7"}, "peaks": [[54.182201, 160.0], [56.979698, 201.0], [59.0131, 627.0], [71.013397, 844.0], [72.992897, 303.0], [85.029297, 225.0], [86.111801, 201.0], [89.024101, 799.0], [101.024498, 531.0], [109.537598, 216.0], [113.0242, 297.0], [119.034798, 265.0], [119.050697, 294.0], [145.029404, 999.0], [146.098495, 212.0], [161.024796, 448.0], [162.032501, 420.0], [177.055496, 339.0], [179.055603, 849.0], [265.093811, 609.0], [315.80719, 204.0], [357.118805, 727.0], [375.125488, 269.0], [411.110687, 805.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 322.1272 Da; putative annotation: N/A; putative formula: C14H26O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250MLNEG:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334852", "EXTRACTSCAN": "13313", "SCANS": "13313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9432000000-5881926d7206bbb43934"}, "peaks": [[59.012798, 999.0], [59.0163, 138.0], [71.012703, 463.0], [71.278702, 181.0], [85.028397, 237.0], [89.023201, 594.0], [93.3386, 164.0], [96.958801, 612.0], [101.0233, 752.0], [102.715698, 184.0], [113.023903, 293.0], [119.032997, 179.0], [123.461403, 152.0], [161.044205, 157.0], [205.071198, 842.0], [224.906204, 289.0], [339.128998, 481.0], [351.128693, 496.0], [501.184113, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 57.9581 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334853", "EXTRACTSCAN": "13314", "SCANS": "13314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6940000000-f336477207ac1f64af3b"}, "peaks": [[50.327202, 19.0], [54.824402, 16.0], [59.0131, 135.0], [70.213303, 19.0], [71.013397, 24.0], [72.992599, 30.0], [75.008202, 93.0], [79.9571, 85.0], [80.964996, 49.0], [85.028999, 334.0], [93.034203, 205.0], [95.013603, 109.0], [96.960197, 46.0], [99.008904, 138.0], [99.048203, 22.0], [102.948898, 94.0], [103.0037, 43.0], [113.0243, 999.0], [114.028, 28.0], [115.003601, 32.0], [117.019798, 40.0], [123.008904, 21.0], [129.019699, 49.0], [140.353195, 25.0], [141.159698, 22.0], [144.470306, 21.0], [146.938202, 228.0], [150.056198, 26.0], [151.076904, 25.0], [166.868896, 22.0], [174.956894, 35.0], [175.024796, 198.0], [179.035294, 26.0], [197.026001, 32.0], [212.002197, 412.0], [213.005203, 26.0], [235.059097, 24.0], [258.989807, 26.0], [269.066589, 521.0], [311.0271, 22.0], [327.026489, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ?-L-Fucopyranose - 40.0 eV (delta mass: 119.0738 Da; putative annotation: N/A; putative formula: C8H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_40.190:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334854", "EXTRACTSCAN": "13315", "SCANS": "13315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-5910000000-121e4758f0aa69fe05af"}, "peaks": [[59.014301, 965.0], [66.035698, 47.0], [70.029602, 39.0], [71.014801, 294.0], [72.0121, 79.0], [73.030899, 91.0], [77.039398, 49.0], [79.956497, 66.0], [82.0299, 65.0], [85.036598, 82.0], [89.025803, 137.0], [91.055, 154.0], [94.030502, 124.0], [96.959801, 102.0], [101.038002, 65.0], [108.020599, 129.0], [111.907402, 49.0], [116.051399, 282.0], [117.07, 127.0], [117.696999, 67.0], [118.066299, 999.0], [119.0522, 96.0], [119.073303, 41.0], [120.903297, 103.0], [121.911697, 43.0], [124.067596, 43.0], [124.879204, 80.0], [126.055801, 58.0], [132.080704, 72.0], [133.016098, 53.0], [137.930206, 56.0], [141.070099, 172.0], [142.066498, 51.0], [143.057693, 38.0], [144.080994, 183.0], [151.026398, 265.0], [154.064407, 62.0], [156.082397, 124.0], [158.094894, 99.0], [159.082703, 69.0], [160.079407, 43.0], [166.066101, 76.0], [168.080597, 98.0], [174.092804, 40.0], [184.091095, 48.0], [186.091202, 194.0], [187.096695, 51.0], [237.030899, 63.0], [251.048203, 93.0], [267.080688, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 404.1835 Da; putative annotation: N/A; putative formula: C22H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_D9:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334855", "EXTRACTSCAN": "13316", "SCANS": "13316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9401410000-9f7b447cae63e3f302f4"}, "peaks": [[59.0131, 887.0], [62.061901, 131.0], [71.013298, 577.0], [85.029099, 254.0], [89.023903, 615.0], [95.2603, 149.0], [101.0242, 439.0], [169.287292, 147.0], [181.049606, 207.0], [195.066803, 320.0], [199.138702, 160.0], [310.165985, 199.0], [357.333008, 179.0], [371.358795, 178.0], [420.383606, 201.0], [421.187408, 999.0], [449.856506, 165.0], [583.240723, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 432.1796 Da; putative annotation: N/A; putative formula: C24H24N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_C10:scan:798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334856", "EXTRACTSCAN": "13317", "SCANS": "13317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-9700000000-b7a8736b4a3ff44aa81f"}, "peaks": [[50.743, 228.0], [51.7808, 285.0], [51.813702, 239.0], [57.033001, 272.0], [59.0131, 999.0], [71.013397, 549.0], [73.028603, 319.0], [75.685997, 296.0], [81.010002, 349.0], [85.029404, 429.0], [89.023903, 929.0], [101.0242, 615.0], [103.287003, 331.0], [116.928497, 920.0], [117.726097, 342.0], [138.032394, 371.0], [139.969894, 289.0], [149.051498, 324.0], [153.055695, 618.0], [278.483704, 368.0], [419.172485, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 774.4807 Da; putative annotation: N/A; putative formula: C50H68N2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "935.526000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334857", "EXTRACTSCAN": "13318", "SCANS": "13318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-4902120230-756332a433d8704cd3d5"}, "peaks": [[71.013, 453.0], [73.028702, 224.0], [74.669701, 103.0], [85.028702, 319.0], [89.023499, 126.0], [101.023598, 849.0], [103.0392, 202.0], [113.023903, 419.0], [115.039101, 106.0], [143.034393, 121.0], [159.029404, 110.0], [161.045502, 346.0], [163.060593, 118.0], [164.590897, 107.0], [173.220993, 108.0], [197.211395, 95.0], [215.503204, 107.0], [224.180893, 102.0], [303.499115, 375.0], [303.523102, 205.0], [318.089386, 95.0], [335.733307, 104.0], [435.348999, 438.0], [500.997406, 115.0], [597.401123, 478.0], [600.072205, 118.0], [705.934692, 126.0], [712.214111, 108.0], [735.113281, 113.0], [743.463318, 475.0], [889.519287, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 784.3529 Da; putative annotation: N/A; putative formula: C60H48O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334858", "EXTRACTSCAN": "13319", "SCANS": "13319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6900102320-15d58f105926c1fcfd4e"}, "peaks": [[71.013, 962.0], [71.948898, 93.0], [72.646797, 99.0], [73.028702, 162.0], [80.318604, 91.0], [82.447403, 98.0], [83.013, 153.0], [83.171303, 92.0], [85.028603, 416.0], [89.023598, 483.0], [95.0131, 139.0], [95.103302, 89.0], [99.008202, 133.0], [101.023598, 632.0], [102.979797, 96.0], [109.1884, 108.0], [110.842903, 107.0], [111.007896, 108.0], [113.023598, 884.0], [119.034302, 261.0], [120.1157, 92.0], [124.016098, 162.0], [125.023804, 135.0], [131.0345, 113.0], [131.165207, 96.0], [141.016693, 304.0], [143.0345, 252.0], [153.0168, 110.0], [158.222, 106.0], [161.045197, 417.0], [183.027298, 267.0], [196.111496, 87.0], [216.127594, 87.0], [243.048996, 325.0], [351.747009, 95.0], [428.587006, 94.0], [433.557312, 118.0], [467.301697, 319.0], [489.278198, 148.0], [575.321899, 182.0], [611.344482, 405.0], [629.355286, 267.0], [633.330017, 122.0], [651.334778, 212.0], [773.39917, 999.0], [791.408386, 302.0], [795.378601, 255.0], [813.387817, 717.0], [833.423218, 309.0], [855.396423, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 348.1927 Da; putative annotation: N/A; putative formula: C14H29N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334859", "EXTRACTSCAN": "13320", "SCANS": "13320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11c9-9802010000-7acf901acaefc573eda0"}, "peaks": [[55.9935, 17.0], [57.033401, 32.0], [57.713299, 19.0], [59.012699, 948.0], [66.7677, 17.0], [71.012703, 632.0], [72.991997, 25.0], [73.028297, 288.0], [83.012703, 63.0], [83.048798, 22.0], [85.028397, 254.0], [87.007599, 37.0], [89.0233, 637.0], [95.012604, 39.0], [97.028503, 52.0], [99.007698, 63.0], [101.0233, 999.0], [103.039001, 166.0], [113.0233, 394.0], [115.038902, 33.0], [119.033897, 344.0], [125.023399, 27.0], [127.039001, 32.0], [131.033905, 42.0], [136.586594, 20.0], [143.033798, 121.0], [145.049606, 29.0], [146.460007, 19.0], [149.0448, 21.0], [159.029007, 56.0], [161.044403, 303.0], [163.060196, 206.0], [179.055496, 45.0], [179.833496, 20.0], [187.9263, 20.0], [205.070801, 86.0], [217.639496, 40.0], [221.154099, 58.0], [247.081604, 86.0], [301.750885, 22.0], [303.503113, 55.0], [365.195709, 30.0], [383.207001, 631.0], [507.848999, 21.0], [529.265198, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 300.1208 Da; putative annotation: N/A; putative formula: C14H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:4750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334860", "EXTRACTSCAN": "13321", "SCANS": "13321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-9881400000-17c7c1f9ea1d49ddc5f8"}, "peaks": [[50.1861, 71.0], [51.037998, 65.0], [53.101601, 64.0], [53.8456, 60.0], [59.012798, 82.0], [61.115799, 67.0], [64.6511, 62.0], [67.687103, 68.0], [70.305801, 78.0], [71.012802, 324.0], [73.028603, 118.0], [81.690498, 72.0], [85.028503, 97.0], [89.023201, 98.0], [96.959198, 70.0], [101.023201, 273.0], [105.9935, 68.0], [110.5783, 66.0], [113.023399, 174.0], [117.872704, 82.0], [132.040604, 71.0], [159.029297, 75.0], [161.044495, 552.0], [216.410294, 208.0], [222.710205, 74.0], [283.118286, 999.0], [298.704987, 67.0], [303.495911, 75.0], [303.510986, 128.0], [377.695709, 77.0], [415.160095, 696.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 282.0851 Da; putative annotation: N/A; putative formula: C12H14N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:3917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334861", "EXTRACTSCAN": "13322", "SCANS": "13322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9440000000-871abf24e5bd9a3699df"}, "peaks": [[54.769798, 108.0], [57.109901, 96.0], [57.770199, 100.0], [59.012798, 366.0], [62.410702, 104.0], [62.997002, 97.0], [63.934101, 91.0], [64.967598, 99.0], [67.740097, 113.0], [71.012802, 658.0], [85.028297, 186.0], [89.023399, 725.0], [93.033501, 142.0], [101.023399, 102.0], [105.2099, 101.0], [107.025002, 94.0], [109.475998, 92.0], [110.356003, 98.0], [113.023399, 108.0], [125.023201, 395.0], [131.034103, 163.0], [149.044601, 329.0], [220.182602, 161.0], [280.480804, 123.0], [293.087799, 999.0], [303.506409, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine (delta mass: 90.0318 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_CX2T2:scan:236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334862", "EXTRACTSCAN": "13323", "SCANS": "13323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-1190000000-678d1830198d66b6d932"}, "peaks": [[87.009399, 59.0], [89.024696, 123.0], [110.023804, 200.0], [200.059998, 538.0], [243.060898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:102040\"\" (delta mass: 120.021 Da; putative annotation: N/A; putative formula: C7H4O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334863", "EXTRACTSCAN": "13324", "SCANS": "13324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0940000000-c82ae857d873bbb88444"}, "peaks": [[93.033203, 19.0], [123.043404, 11.0], [125.022903, 16.0], [167.033905, 999.0], [177.990005, 22.0], [193.013596, 175.0], [211.040298, 14.0], [241.049393, 12.0], [243.066895, 44.0], [269.045502, 305.0], [287.056091, 293.0], [287.18631, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 352.1482 Da; putative annotation: N/A; putative formula: C16H33PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:QC_mix_NEG_2:scan:2580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334864", "EXTRACTSCAN": "13325", "SCANS": "13325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-3090efa10adb2b6e4d4f"}, "peaks": [[56.973, 76.0], [57.464802, 71.0], [63.892101, 69.0], [96.999001, 67.0], [134.037903, 262.0], [139.563599, 92.0], [149.062607, 84.0], [175.040497, 97.0], [182.511398, 82.0], [193.051498, 999.0], [489.505188, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 416.148 Da; putative annotation: N/A; putative formula: C23H28O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096983_n:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334865", "EXTRACTSCAN": "13326", "SCANS": "13326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-9317370000-9a8684053c934c434e7f"}, "peaks": [[52.9268, 84.0], [59.012402, 761.0], [71.012299, 317.0], [72.991402, 103.0], [85.693901, 92.0], [87.007301, 107.0], [89.022903, 356.0], [101.022797, 324.0], [113.023102, 169.0], [167.071106, 113.0], [176.717804, 112.0], [205.0513, 151.0], [217.0504, 140.0], [259.7854, 103.0], [354.075409, 150.0], [355.084808, 151.0], [357.098785, 186.0], [369.098206, 648.0], [370.109406, 115.0], [385.131592, 173.0], [389.125702, 175.0], [401.125488, 223.0], [415.139801, 245.0], [429.123596, 167.0], [437.377594, 117.0], [528.81073, 123.0], [565.192871, 365.0], [577.192078, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5.alpha.-Androstan-3.alpha.,17.beta.-diol-O-3-.beta.-glucuronic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334866", "EXTRACTSCAN": "13327", "SCANS": "13327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9200710000-67121b1871d340e5f387"}, "peaks": [[52.6035, 26.0], [57.033199, 38.0], [58.671902, 34.0], [59.012299, 52.0], [59.247501, 31.0], [63.111198, 29.0], [63.334999, 35.0], [71.012497, 46.0], [75.007301, 395.0], [83.012901, 43.0], [85.028, 341.0], [86.643799, 29.0], [91.793602, 52.0], [95.012802, 59.0], [101.094002, 32.0], [113.022903, 172.0], [124.552399, 32.0], [135.949295, 32.0], [173.416, 40.0], [205.770706, 37.0], [344.012512, 41.0], [447.071991, 37.0], [467.264893, 999.0], [535.252625, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate (delta mass: 476.2428 Da; putative annotation: N/A; putative formula: C20H32N10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "891.383000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_GC12_01_8222:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334867", "EXTRACTSCAN": "13328", "SCANS": "13328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0920100000-d1c77141b3357d6978ef"}, "peaks": [[79.881798, 86.0], [121.064598, 81.0], [123.049599, 170.0], [124.050598, 40.0], [124.086403, 72.0], [135.125702, 62.0], [137.022095, 71.0], [138.033493, 155.0], [149.060898, 266.0], [151.035995, 319.0], [152.0495, 119.0], [153.053207, 58.0], [163.112, 82.0], [167.066803, 95.0], [167.429504, 31.0], [173.062607, 51.0], [175.075699, 215.0], [182.019608, 278.0], [182.063202, 74.0], [189.090805, 74.0], [195.029999, 104.0], [196.038406, 456.0], [196.172195, 47.0], [196.690002, 30.0], [197.047195, 999.0], [197.362305, 43.0], [201.016296, 62.0], [202.065002, 58.0], [207.020706, 39.0], [217.086105, 412.0], [218.091003, 181.0], [219.025208, 61.0], [223.003204, 53.0], [275.055908, 38.0], [276.987213, 53.0], [285.014313, 76.0], [285.205811, 44.0], [291.070496, 37.0], [292.985687, 59.0], [339.014709, 26.0], [339.115814, 43.0], [355.034088, 113.0], [373.199005, 120.0], [415.141815, 330.0], [431.198212, 30.0], [433.224487, 42.0], [436.86911, 36.0], [475.2146, 67.0], [891.217712, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 163.0337 Da; putative annotation: N/A; putative formula: C4H10N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl5:scan:5312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334868", "EXTRACTSCAN": "13329", "SCANS": "13329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4900000000-a797c2928361a4ec44d5"}, "peaks": [[52.314701, 29.0], [52.3596, 30.0], [55.370998, 34.0], [57.032902, 72.0], [85.027802, 999.0], [86.031197, 360.0], [92.187698, 55.0], [92.192596, 58.0], [108.012604, 42.0], [113.362198, 40.0], [117.306702, 41.0], [120.600197, 38.0], [129.0177, 326.0], [129.5569, 37.0], [130.021103, 155.0], [135.043503, 91.0], [136.047302, 88.0], [144.191803, 38.0], [147.028397, 246.0], [148.031693, 111.0], [161.023102, 295.0], [162.026398, 388.0], [173.007904, 132.0], [174.011505, 62.0], [179.034195, 93.0], [180.037201, 124.0], [184.767395, 37.0], [191.018997, 356.0], [192.021896, 268.0], [192.057999, 47.0], [245.525894, 43.0], [268.894989, 49.0], [279.306305, 45.0], [294.060791, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinic acid CollisionEnergy:205060 (delta mass: 124.0157 Da; putative annotation: N/A; putative formula: C6H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d-14:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334869", "EXTRACTSCAN": "13330", "SCANS": "13330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ko-7932000000-42d851ca06287bdcbfba"}, "peaks": [[54.7141, 28.0], [55.831299, 29.0], [59.012402, 28.0], [59.322498, 28.0], [71.012497, 116.0], [74.023201, 47.0], [78.957603, 32.0], [78.965599, 30.0], [81.033302, 45.0], [85.028099, 77.0], [87.007599, 80.0], [87.0439, 691.0], [88.039101, 268.0], [89.213501, 29.0], [92.061501, 33.0], [93.033203, 258.0], [96.958504, 40.0], [97.028198, 74.0], [99.0439, 40.0], [106.637604, 30.0], [109.028397, 74.0], [111.043999, 173.0], [113.034897, 36.0], [115.0019, 46.0], [127.039101, 92.0], [131.033997, 94.0], [135.248199, 34.0], [138.148193, 33.0], [140.071503, 50.0], [141.018097, 51.0], [152.994797, 155.0], [153.016098, 65.0], [157.133102, 37.0], [159.903793, 35.0], [173.044403, 247.0], [179.056702, 41.0], [183.028107, 45.0], [191.055695, 999.0], [195.026505, 67.0], [199.004501, 63.0], [201.037399, 67.0], [227.032196, 50.0], [247.070602, 217.0], [271.083313, 381.0], [281.113586, 90.0], [297.059113, 59.0], [298.141296, 41.0], [315.072601, 667.0], [315.106995, 50.0], [315.167389, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309059 Benzoic acid + 1O, 1MeO, O-Hex (delta mass: 46.0134 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC1_neg:scan:1979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334870", "EXTRACTSCAN": "13331", "SCANS": "13331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc1-0901000000-8da495d20eb1093668f9"}, "peaks": [[89.024498, 87.0], [108.0214, 299.0], [109.024498, 67.0], [112.982002, 63.0], [113.022903, 52.0], [119.035797, 111.0], [123.044998, 101.0], [134.037292, 576.0], [135.041306, 158.0], [146.036301, 103.0], [149.045502, 80.0], [149.060593, 598.0], [150.062897, 195.0], [152.011902, 341.0], [153.0159, 50.0], [161.025696, 65.0], [162.033203, 223.0], [165.057007, 98.0], [167.035095, 999.0], [168.038193, 68.0], [177.056198, 97.0], [179.057007, 65.0], [195.062607, 87.0], [329.089691, 370.0], [329.120697, 72.0], [330.093597, 96.0], [344.101593, 56.0], [357.121704, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 566.1641 Da; putative annotation: N/A; putative formula: C21H27N8O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "907.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC29:scan:423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334871", "EXTRACTSCAN": "13332", "SCANS": "13332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r99-4921220202-a8bdc6c2c9ef2c0aad7b"}, "peaks": [[71.012299, 355.0], [73.028, 372.0], [83.012299, 155.0], [84.529198, 38.0], [85.027901, 51.0], [85.719597, 33.0], [87.006699, 44.0], [89.023201, 376.0], [91.908302, 49.0], [97.028198, 239.0], [101.023003, 999.0], [113.023102, 279.0], [119.033699, 218.0], [125.023102, 90.0], [131.033905, 73.0], [134.982101, 37.0], [143.034302, 133.0], [149.055801, 40.0], [159.029297, 42.0], [161.044601, 937.0], [161.057404, 50.0], [179.055206, 365.0], [187.061493, 48.0], [205.071503, 55.0], [221.066406, 613.0], [263.078186, 44.0], [265.093414, 64.0], [277.662811, 36.0], [298.803894, 39.0], [307.105804, 168.0], [325.948792, 40.0], [341.109406, 243.0], [383.119812, 190.0], [427.146698, 636.0], [469.161285, 158.0], [487.167297, 146.0], [503.161407, 68.0], [547.185974, 281.0], [589.201294, 673.0], [631.210083, 75.0], [649.223389, 173.0], [677.960999, 43.0], [709.244324, 450.0], [715.519775, 46.0], [751.257996, 333.0], [853.814514, 46.0], [871.296509, 174.0], [907.276611, 757.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epitestosterone glucuronide (delta mass: 18.0118 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060080:scan:1587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334872", "EXTRACTSCAN": "13333", "SCANS": "13333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0509800000-ddf28617f583deb999c3"}, "peaks": [[121.438103, 28.0], [125.187897, 27.0], [131.344803, 29.0], [131.442795, 39.0], [131.448898, 42.0], [131.459396, 42.0], [131.4655, 38.0], [131.473099, 75.0], [131.478104, 36.0], [131.483398, 143.0], [131.492401, 89.0], [131.497101, 121.0], [131.507996, 48.0], [131.520294, 38.0], [145.341003, 30.0], [145.764496, 28.0], [157.014099, 107.0], [167.294693, 32.0], [167.813095, 27.0], [175.025208, 52.0], [184.696503, 39.0], [185.539093, 31.0], [198.708405, 39.0], [232.811401, 32.0], [246.800003, 29.0], [276.555298, 35.0], [287.200714, 40.0], [292.743103, 35.0], [303.196594, 181.0], [305.211487, 151.0], [331.950409, 34.0], [333.206085, 131.0], [345.204193, 41.0], [347.222504, 259.0], [348.228607, 38.0], [356.920502, 26.0], [359.22171, 134.0], [363.21701, 285.0], [373.238007, 74.0], [375.217102, 458.0], [376.221008, 90.0], [387.214996, 35.0], [401.232086, 135.0], [403.588593, 30.0], [405.227997, 214.0], [406.232208, 44.0], [421.222687, 280.0], [437.43161, 29.0], [463.233795, 999.0], [464.237213, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,8-Difluoro-7-hydroxy-4-methylcumarin (delta mass: 74.0405 Da; putative annotation: N/A; putative formula: C2H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060093:scan:732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334873", "EXTRACTSCAN": "13334", "SCANS": "13334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0490000000-11b72711818d5b1cf8de"}, "peaks": [[124.016602, 81.0], [125.024399, 48.0], [131.520996, 11.0], [151.003601, 17.0], [167.034897, 13.0], [168.006302, 94.0], [169.014099, 211.0], [170.017303, 11.0], [183.029999, 36.0], [191.035004, 10.0], [193.014404, 14.0], [211.012894, 10.0], [211.024704, 999.0], [212.028107, 62.0], [241.050293, 29.0], [243.030106, 20.0], [267.050903, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 312.2339 Da; putative annotation: N/A; putative formula: C16H32N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:3368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334874", "EXTRACTSCAN": "13335", "SCANS": "13335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5904201000-27504306875ab4d94cbd"}, "peaks": [[59.012299, 263.0], [68.198898, 21.0], [71.012497, 265.0], [73.028397, 23.0], [78.540001, 21.0], [81.454002, 23.0], [87.007599, 34.0], [89.023201, 761.0], [91.903397, 22.0], [92.659203, 36.0], [97.177002, 22.0], [101.023399, 310.0], [113.023102, 225.0], [119.033997, 473.0], [131.033997, 42.0], [135.132202, 23.0], [143.033905, 222.0], [149.044693, 50.0], [161.044495, 233.0], [171.100494, 93.0], [179.056, 683.0], [180.716995, 25.0], [211.134796, 24.0], [317.212189, 23.0], [329.235596, 999.0], [349.241913, 28.0], [371.244385, 32.0], [379.212708, 133.0], [393.269989, 47.0], [405.229797, 108.0], [407.248291, 154.0], [409.261414, 209.0], [421.264313, 34.0], [423.280609, 36.0], [515.914917, 26.0], [533.306885, 170.0], [695.348328, 475.0], [746.161987, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 811.0971 Da; putative annotation: N/A; putative formula: C39H29N3O11S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1119.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:384_SFG-WM_n:scan:5613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334875", "EXTRACTSCAN": "13336", "SCANS": "13336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6490000000-a7d594b3aa9d3160df92"}, "peaks": [[83.012604, 68.0], [87.007797, 730.0], [88.010696, 62.0], [89.023399, 88.0], [91.087196, 25.0], [94.591103, 22.0], [100.039299, 39.0], [101.0233, 50.0], [113.023201, 96.0], [119.0336, 36.0], [126.055, 65.0], [138.054993, 67.0], [142.049393, 98.0], [150.055405, 29.0], [154.049194, 60.0], [168.065094, 39.0], [170.0448, 87.0], [225.610001, 22.0], [290.087189, 999.0], [291.091095, 277.0], [305.039001, 46.0], [857.492188, 30.0], [870.736511, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 238.9951 Da; putative annotation: N/A; putative formula: C13H6NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T4_neg_1:scan:696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334876", "EXTRACTSCAN": "13337", "SCANS": "13337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-5190000000-7740e540ef1ef79bb73d"}, "peaks": [[51.387199, 254.0], [59.012901, 643.0], [71.013199, 483.0], [72.992302, 762.0], [85.028801, 275.0], [113.023499, 297.0], [126.904297, 326.0], [152.157104, 233.0], [218.024307, 970.0], [220.021301, 999.0], [225.0439, 386.0], [227.992294, 583.0], [253.983398, 690.0], [256.000214, 289.0], [294.529907, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Methylphenyl)-1H-indole (delta mass: 42.9804 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240901_NEG_B1:scan:2799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334877", "EXTRACTSCAN": "13338", "SCANS": "13338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-90759d9e2426cdfd6f29"}, "peaks": [[50.191299, 13.0], [57.252201, 11.0], [67.541199, 10.0], [93.035301, 35.0], [94.038696, 29.0], [99.926102, 18.0], [111.045799, 33.0], [112.0494, 20.0], [136.085999, 19.0], [147.077805, 13.0], [160.086105, 62.0], [161.098495, 16.0], [162.101105, 73.0], [165.206604, 10.0], [187.882507, 29.0], [190.064407, 15.0], [191.067505, 55.0], [193.930298, 17.0], [205.087204, 76.0], [206.065704, 21.0], [206.091293, 999.0], [206.117096, 24.0], [221.926407, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 786.4776 Da; putative annotation: N/A; putative formula: C52H67O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334878", "EXTRACTSCAN": "13339", "SCANS": "13339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9800000101-5015d67da0bfb671f9c2"}, "peaks": [[66.684601, 10.0], [71.008301, 25.0], [71.012802, 717.0], [71.016701, 18.0], [72.991898, 35.0], [73.028503, 56.0], [83.012901, 74.0], [85.028503, 164.0], [87.007698, 44.0], [89.023399, 999.0], [89.028702, 20.0], [95.013, 68.0], [96.927803, 11.0], [97.028198, 57.0], [100.168198, 22.0], [101.023399, 542.0], [101.031197, 19.0], [101.245697, 10.0], [111.008202, 11.0], [113.023399, 413.0], [113.032303, 17.0], [119.033997, 182.0], [125.023598, 71.0], [127.038399, 11.0], [131.034302, 103.0], [137.022598, 19.0], [142.026398, 96.0], [143.034195, 177.0], [149.044998, 83.0], [154.764603, 10.0], [155.034302, 15.0], [161.044998, 245.0], [179.055801, 95.0], [217.070999, 17.0], [217.956604, 63.0], [217.983704, 47.0], [303.138702, 23.0], [305.089691, 17.0], [445.369385, 12.0], [476.779602, 13.0], [541.390503, 76.0], [607.421875, 22.0], [721.451477, 14.0], [739.464417, 149.0], [751.465271, 54.0], [769.479675, 27.0], [777.349792, 13.0], [901.518311, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 117.1583 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F2C_neg:scan:2888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334879", "EXTRACTSCAN": "13340", "SCANS": "13340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1191000000-33578393ea2943cdfccd"}, "peaks": [[57.0336, 20.0], [59.012798, 26.0], [83.049004, 21.0], [85.028503, 54.0], [85.064796, 49.0], [87.044098, 20.0], [99.007698, 92.0], [111.080299, 22.0], [112.984703, 13.0], [125.096199, 16.0], [133.028595, 31.0], [144.044296, 27.0], [153.090897, 19.0], [160.039505, 56.0], [161.005997, 71.0], [177.127899, 13.0], [181.122803, 13.0], [204.011993, 999.0], [209.154099, 36.0], [216.989304, 23.0], [221.060501, 33.0], [223.133804, 75.0], [233.155396, 20.0], [233.190704, 50.0], [235.133804, 144.0], [235.170898, 16.0], [236.136993, 29.0], [237.033203, 27.0], [240.989502, 14.0], [243.138794, 56.0], [254.985107, 33.0], [256.025696, 13.0], [259.170288, 20.0], [261.186188, 17.0], [264.066895, 39.0], [266.872192, 21.0], [277.144806, 24.0], [277.181213, 104.0], [278.183807, 22.0], [279.066193, 14.0], [279.160309, 28.0], [279.196594, 32.0], [281.028015, 344.0], [282.979797, 27.0], [302.984406, 15.0], [303.1604, 12.0], [304.982697, 15.0], [321.134003, 21.0], [321.171204, 182.0], [321.208099, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 46.1773 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Controlos:scan:3747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334880", "EXTRACTSCAN": "13341", "SCANS": "13341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g3-9202000000-d7e20c2dd0d27dd74a11"}, "peaks": [[52.144699, 108.0], [59.0131, 572.0], [62.875599, 99.0], [66.584503, 121.0], [71.013802, 999.0], [71.590897, 98.0], [89.023804, 670.0], [101.023697, 196.0], [113.0233, 207.0], [126.470901, 119.0], [137.723297, 110.0], [159.646194, 136.0], [341.109192, 560.0], [375.083588, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Di-(2-ethylhexyl) trimellitate (delta mass: 434.2673 Da; putative annotation: N/A; putative formula: C26H42OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.527000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_143NEG:scan:6406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334881", "EXTRACTSCAN": "13342", "SCANS": "13342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0662900000-dd3f4c9d775cbbf96572"}, "peaks": [[105.035301, 16.0], [120.0224, 22.0], [121.030197, 412.0], [127.113602, 33.0], [149.025299, 117.0], [177.020493, 66.0], [215.145706, 21.0], [231.140793, 13.0], [262.159393, 230.0], [263.167114, 39.0], [277.146515, 102.0], [290.15451, 302.0], [291.162201, 21.0], [345.283386, 11.0], [361.277405, 18.0], [389.272614, 253.0], [433.262604, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Fenpiclonil (delta mass: 65.9839 Da; putative annotation: N/A; putative formula: C2H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.967000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CBQ_CCP:scan:1055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334882", "EXTRACTSCAN": "13343", "SCANS": "13343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j6u-0390000000-2d5453975a3ec55384da"}, "peaks": [[56.135101, 126.0], [59.2766, 119.0], [101.439003, 112.0], [113.786499, 116.0], [157.029205, 225.0], [161.023605, 173.0], [164.926605, 151.0], [173.024307, 159.0], [193.005707, 882.0], [201.019104, 928.0], [219.1604, 684.0], [229.013397, 860.0], [234.980194, 209.0], [236.996796, 257.0], [262.973694, 344.0], [264.9935, 999.0], [300.968811, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stachybotramide (delta mass: 46.0067 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_RA6_01_8256:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334883", "EXTRACTSCAN": "13344", "SCANS": "13344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000900000-1650db48e5e95a4c00af"}, "peaks": [[158.572495, 13.0], [176.034897, 10.0], [190.047607, 21.0], [202.498993, 24.0], [221.069504, 24.0], [253.061798, 11.0], [428.246094, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 46.0031 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:2216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334884", "EXTRACTSCAN": "13345", "SCANS": "13345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0890000000-cc672169c7fc2567b181"}, "peaks": [[97.029297, 32.0], [109.042, 45.0], [111.013603, 17.0], [111.021301, 254.0], [112.036102, 57.0], [124.027397, 227.0], [139.088593, 25.0], [140.068497, 166.0], [154.124802, 40.0], [155.078598, 27.0], [166.037994, 28.0], [166.065308, 55.0], [167.123703, 56.0], [168.092407, 147.0], [168.105896, 14.0], [169.100098, 252.0], [181.0979, 145.0], [185.881104, 29.0], [194.110794, 15.0], [195.084396, 60.0], [195.117004, 15.0], [197.130493, 294.0], [218.954895, 16.0], [223.102203, 32.0], [241.121506, 940.0], [261.079407, 70.0], [262.2677, 17.0], [263.103394, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 442.1367 Da; putative annotation: N/A; putative formula: C16H23N6O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_750_850:scan:241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334885", "EXTRACTSCAN": "13346", "SCANS": "13346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05y0-9753010000-17e8ffd1579eb3da5442"}, "peaks": [[59.013, 513.0], [68.995003, 597.0], [71.013298, 163.0], [73.028999, 139.0], [78.264603, 112.0], [83.997101, 119.0], [84.229897, 122.0], [89.024002, 327.0], [90.901802, 143.0], [101.024597, 240.0], [112.985703, 302.0], [119.035103, 278.0], [179.056595, 999.0], [203.959793, 161.0], [221.066895, 863.0], [250.061295, 161.0], [298.329712, 146.0], [300.816406, 145.0], [341.109589, 254.0], [355.847504, 154.0], [383.121185, 279.0], [507.453186, 134.0], [586.197327, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 102.0345 Da; putative annotation: N/A; putative formula: C3H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:5752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334886", "EXTRACTSCAN": "13347", "SCANS": "13347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ita-6910000000-fffb36f6e469c3144884"}, "peaks": [[34.969101, 62.0], [44.9963, 123.0], [57.031601, 185.0], [58.0047, 53.0], [59.011902, 247.0], [61.157902, 53.0], [61.983799, 53.0], [71.010399, 247.0], [73.027199, 309.0], [73.823196, 53.0], [78.958, 53.0], [81.037102, 62.0], [83.013702, 123.0], [83.126404, 53.0], [84.993401, 53.0], [87.009598, 62.0], [88.756599, 53.0], [89.025497, 309.0], [96.736, 53.0], [97.026497, 723.0], [99.042702, 62.0], [99.9216, 53.0], [100.7239, 53.0], [101.021797, 908.0], [101.528099, 53.0], [113.020203, 185.0], [115.037201, 309.0], [119.030998, 185.0], [125.0215, 123.0], [131.033493, 123.0], [133.011597, 62.0], [143.035294, 247.0], [149.047195, 62.0], [161.044205, 999.0], [179.054703, 837.0], [180.064102, 62.0], [186.884399, 53.0], [221.062103, 62.0], [221.969803, 247.0], [251.992203, 123.0], [263.081085, 62.0], [281.090698, 53.0], [281.996307, 62.0], [293.08429, 62.0], [295.1474, 53.0], [300.056793, 53.0], [301.055786, 53.0], [316.016602, 53.0], [318.866089, 53.0], [341.101501, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thymidine 5'-monophosphate (delta mass: 226.0229 Da; putative annotation: N/A; putative formula: C8H6N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-rf:scan:5795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334887", "EXTRACTSCAN": "13348", "SCANS": "13348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0039110000-967df0c19dfe1c335b72"}, "peaks": [[59.0098, 34.0], [61.9884, 34.0], [78.956001, 34.0], [141.020905, 53.0], [195.003098, 53.0], [201.018906, 19.0], [203.018402, 19.0], [205.031906, 19.0], [207.101807, 19.0], [222.930206, 19.0], [223.177902, 19.0], [223.285004, 19.0], [223.450897, 19.0], [223.625305, 19.0], [223.835495, 19.0], [224.104706, 34.0], [224.311005, 19.0], [224.496201, 19.0], [225.012405, 53.0], [225.740295, 19.0], [225.940994, 34.0], [226.535004, 19.0], [226.742294, 19.0], [227.897202, 19.0], [228.094498, 19.0], [263.073212, 34.0], [300.987213, 34.0], [321.048187, 999.0], [322.96991, 67.0], [331.064392, 34.0], [364.908295, 19.0], [366.919189, 19.0], [380.991089, 19.0], [382.119385, 19.0], [383.015503, 67.0], [384.921204, 19.0], [385.746094, 19.0], [386.862, 19.0], [401.017792, 19.0], [402.891602, 19.0], [405.018585, 19.0], [415.110107, 19.0], [420.994995, 19.0], [422.923492, 19.0], [426.927185, 34.0], [466.904907, 34.0], [484.174011, 34.0], [529.240784, 34.0], [547.080505, 96.0], [547.257996, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)phenol (delta mass: 43.0048 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "166.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_6_D:scan:2094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334888", "EXTRACTSCAN": "13349", "SCANS": "13349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-51278fd877d83e143ea4"}, "peaks": [[83.012398, 50.0], [83.048698, 16.0], [85.028099, 13.0], [93.033203, 12.0], [99.0438, 20.0], [108.020302, 40.0], [108.044098, 74.0], [109.028198, 62.0], [122.036102, 208.0], [123.0439, 999.0], [136.0392, 97.0], [137.023193, 48.0], [138.054901, 190.0], [149.008606, 22.0], [164.034393, 16.0], [166.050201, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aloe emodin (delta mass: 266.0716 Da; putative annotation: N/A; putative formula: C14H19O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_507:scan:7867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334889", "EXTRACTSCAN": "13350", "SCANS": "13350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0290000000-f2514240795efbfc83cb"}, "peaks": [[60.6278, 65.0], [66.5849, 77.0], [91.909599, 191.0], [101.795097, 79.0], [112.987297, 74.0], [124.415802, 81.0], [138.176498, 71.0], [183.045898, 521.0], [195.045105, 139.0], [211.040298, 196.0], [223.039902, 144.0], [224.231003, 78.0], [239.035294, 999.0], [240.043304, 900.0], [241.0504, 198.0], [268.037506, 184.0], [269.045105, 309.0], [270.580414, 74.0], [284.779114, 79.0], [297.419708, 82.0], [298.624786, 77.0], [349.621002, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 83.4232 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S016:scan:9184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334890", "EXTRACTSCAN": "13351", "SCANS": "13351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-0940000000-a1cfe2e37e7ac60811a0"}, "peaks": [[106.041901, 133.0], [107.042198, 134.0], [107.052498, 45.0], [136.075699, 999.0], [178.053299, 515.0], [216.033798, 724.0], [218.998505, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 67.9883 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097153_n:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334891", "EXTRACTSCAN": "13352", "SCANS": "13352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bd-9575466000-45ba6f9670b0837b5d87"}, "peaks": [[51.761398, 221.0], [58.470901, 258.0], [67.168602, 248.0], [74.062401, 266.0], [75.874001, 288.0], [119.390999, 280.0], [122.659897, 255.0], [131.041199, 296.0], [299.165894, 999.0], [321.147095, 843.0], [461.219391, 617.0], [593.262878, 937.0], [615.240112, 981.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 492.3819 Da; putative annotation: N/A; putative formula: C30H52O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098439_n:scan:2348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334892", "EXTRACTSCAN": "13353", "SCANS": "13353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-7900001000-ca21ff3234301b0c522b"}, "peaks": [[53.3302, 28.0], [54.534801, 27.0], [57.033001, 45.0], [59.0098, 37.0], [59.012299, 442.0], [63.732201, 36.0], [71.012299, 999.0], [72.991501, 108.0], [73.028, 293.0], [74.964996, 35.0], [82.448097, 38.0], [83.0121, 83.0], [85.028, 358.0], [87.007103, 51.0], [89.022797, 392.0], [95.012703, 54.0], [99.007202, 119.0], [101.022903, 949.0], [107.311897, 38.0], [112.984299, 70.0], [113.022903, 557.0], [119.033501, 102.0], [121.028198, 48.0], [125.022903, 52.0], [125.095901, 316.0], [143.033707, 76.0], [152.994705, 136.0], [159.028793, 139.0], [161.044296, 628.0], [161.056595, 51.0], [170.214493, 37.0], [179.054703, 67.0], [187.096603, 396.0], [190.992401, 36.0], [191.820602, 33.0], [255.233093, 56.0], [473.2547, 35.0], [607.421082, 381.0], [642.475098, 37.0], [653.447021, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 228.0848 Da; putative annotation: N/A; putative formula: C2H13N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334893", "EXTRACTSCAN": "13354", "SCANS": "13354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9607000000-602cbab18b041457d440"}, "peaks": [[51.117401, 74.0], [58.0555, 72.0], [67.3442, 89.0], [68.366302, 81.0], [71.012497, 92.0], [74.332802, 81.0], [80.408401, 93.0], [84.0709, 93.0], [89.023003, 282.0], [91.943298, 79.0], [95.774399, 80.0], [97.863297, 90.0], [101.022903, 151.0], [107.860802, 78.0], [119.023102, 99.0], [119.0336, 141.0], [127.332901, 99.0], [146.596802, 95.0], [179.055801, 144.0], [341.1091, 999.0], [508.66391, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(5-Nitro-1H-indol-3-yl)ethan-1-one (delta mass: 209.1487 Da; putative annotation: N/A; putative formula: C7H15N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334894", "EXTRACTSCAN": "13355", "SCANS": "13355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-253dd071758b24feb305"}, "peaks": [[59.014, 27.0], [134.037796, 275.0], [145.027405, 85.0], [160.0159, 67.0], [161.022202, 22.0], [178.027206, 94.0], [178.036804, 47.0], [203.056198, 999.0], [204.053207, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 112.0163 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334895", "EXTRACTSCAN": "13356", "SCANS": "13356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059f-9550000000-4980968c69c79b385660"}, "peaks": [[57.0336, 100.0], [59.012798, 804.0], [69.033401, 60.0], [71.012901, 415.0], [72.991997, 281.0], [73.028503, 345.0], [75.007797, 278.0], [81.033798, 98.0], [83.049301, 86.0], [85.028603, 266.0], [87.007698, 311.0], [87.0439, 87.0], [89.023399, 383.0], [95.012802, 138.0], [95.049301, 64.0], [97.028297, 132.0], [99.007698, 91.0], [99.044098, 194.0], [101.023598, 267.0], [109.028397, 108.0], [111.007896, 100.0], [111.044197, 140.0], [113.023499, 186.0], [113.059799, 82.0], [115.002701, 91.0], [115.039299, 126.0], [123.044197, 68.0], [125.023399, 93.0], [127.0392, 95.0], [129.018295, 216.0], [129.054993, 122.0], [131.034393, 77.0], [138.055405, 95.0], [139.003204, 75.0], [141.054794, 59.0], [145.050293, 58.0], [159.065704, 141.0], [163.060394, 140.0], [189.040802, 85.0], [195.102203, 58.0], [205.098404, 75.0], [225.681, 93.0], [231.113693, 166.0], [235.081894, 65.0], [249.088898, 97.0], [249.124695, 149.0], [257.103088, 76.0], [275.113312, 301.0], [293.084991, 304.0], [293.120514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chlorogenic acid, methyl ester (delta mass: 194.0572 Da; putative annotation: N/A; putative formula: C4H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334896", "EXTRACTSCAN": "13357", "SCANS": "13357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0900000000-88cdad4d5b0cf81a786e"}, "peaks": [[91.7985, 24.0], [109.028198, 22.0], [123.044197, 11.0], [133.028198, 88.0], [134.036301, 24.0], [135.033203, 17.0], [135.0439, 999.0], [136.047501, 29.0], [159.044098, 15.0], [161.0233, 836.0], [162.026596, 13.0], [175.0401, 15.0], [179.017593, 17.0], [179.021896, 14.0], [179.033905, 786.0], [180.038193, 21.0], [193.049194, 21.0], [269.045288, 51.0], [284.032501, 14.0], [285.040802, 19.0], [349.091888, 58.0], [367.103088, 210.0], [529.136108, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 25.9787 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079601:100324_neg_micropoll_29:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334897", "EXTRACTSCAN": "13358", "SCANS": "13358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-49b20959561e63b09dfa"}, "peaks": [[92.957497, 60.0], [112.944, 32.0], [125.167198, 62.0], [126.907402, 194.0], [127.962097, 33.0], [141.031601, 189.0], [150.950394, 51.0], [169.038498, 999.0], [169.948898, 57.0], [180.988693, 70.0], [185.044403, 138.0], [194.850693, 216.0], [197.978104, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 156.0591 Da; putative annotation: N/A; putative formula: C4H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334898", "EXTRACTSCAN": "13359", "SCANS": "13359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kp1-2759000000-e2596bd2ad9b7b65d246"}, "peaks": [[58.959099, 39.0], [59.014198, 857.0], [74.954597, 27.0], [94.312698, 28.0], [102.949303, 419.0], [118.944504, 112.0], [119.051201, 36.0], [130.889496, 113.0], [135.045807, 226.0], [141.005402, 118.0], [141.018005, 40.0], [146.939499, 566.0], [155.168594, 27.0], [161.024994, 61.0], [163.040894, 45.0], [174.879196, 278.0], [175.040604, 36.0], [179.035995, 339.0], [190.930298, 62.0], [191.056503, 250.0], [193.051407, 35.0], [218.870605, 121.0], [219.138596, 25.0], [236.880096, 109.0], [250.066605, 29.0], [251.071899, 70.0], [262.065399, 52.0], [263.072815, 114.0], [264.080109, 88.0], [278.097809, 30.0], [279.068207, 530.0], [279.106506, 37.0], [280.860992, 26.0], [293.083588, 47.0], [294.091492, 314.0], [295.0625, 172.0], [307.062592, 113.0], [310.0867, 149.0], [321.0784, 49.0], [322.085602, 340.0], [323.056885, 737.0], [335.101898, 29.0], [337.076385, 43.0], [338.081085, 999.0], [338.132812, 50.0], [353.104889, 574.0], [353.157288, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 180.0422 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_5RZM_BESC-13-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run522:scan:1403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334899", "EXTRACTSCAN": "13360", "SCANS": "13360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1719110000-93bcac6f5cd5c3c06cc3"}, "peaks": [[71.013802, 49.0], [89.024399, 128.0], [97.029503, 11.0], [101.024399, 100.0], [113.024498, 58.0], [119.035004, 104.0], [125.024399, 88.0], [131.035004, 24.0], [137.024506, 23.0], [143.035004, 39.0], [149.045502, 13.0], [151.0401, 177.0], [161.045593, 49.0], [179.056198, 112.0], [202.078796, 27.0], [221.066696, 81.0], [263.077209, 41.0], [323.098297, 999.0], [323.11731, 10.0], [443.11969, 34.0], [475.145813, 120.0], [521.151611, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 317.1841 Da; putative annotation: N/A; putative formula: C15H27NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G6_206:scan:1575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334900", "EXTRACTSCAN": "13361", "SCANS": "13361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9430400000-520fcee01b8ddf903e9e"}, "peaks": [[55.405102, 111.0], [59.013, 604.0], [59.566898, 132.0], [64.669296, 109.0], [65.695198, 111.0], [71.013, 331.0], [73.085297, 118.0], [77.991798, 130.0], [85.029099, 240.0], [89.0243, 295.0], [94.056702, 130.0], [101.0243, 597.0], [113.024399, 275.0], [141.891205, 136.0], [161.045303, 230.0], [234.155701, 145.0], [287.115204, 168.0], [291.182404, 503.0], [294.351196, 139.0], [322.09201, 144.0], [453.234192, 999.0], [496.14679, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 158.1304 Da; putative annotation: N/A; putative formula: C9H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:1656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334901", "EXTRACTSCAN": "13362", "SCANS": "13362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9401000000-aed96b71e64cf58b3dca"}, "peaks": [[51.522301, 45.0], [55.018101, 81.0], [58.005402, 83.0], [59.0131, 999.0], [71.013397, 831.0], [72.9925, 124.0], [73.0289, 264.0], [75.246803, 53.0], [83.013496, 136.0], [85.029198, 465.0], [89.024101, 212.0], [94.596298, 56.0], [99.008499, 83.0], [101.0242, 563.0], [105.109001, 61.0], [112.165398, 64.0], [113.024399, 218.0], [119.034897, 215.0], [125.024597, 57.0], [132.810394, 56.0], [159.0298, 108.0], [161.045303, 343.0], [162.842407, 60.0], [239.681198, 65.0], [277.1297, 118.0], [337.186401, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 151.7904 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.899000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096919_n:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334902", "EXTRACTSCAN": "13363", "SCANS": "13363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-5921000000-fb37541fe6c0fb2987dc"}, "peaks": [[50.34, 141.0], [59.012299, 348.0], [71.012299, 749.0], [75.007301, 590.0], [79.149399, 164.0], [89.022797, 529.0], [96.958603, 785.0], [97.028099, 212.0], [101.022903, 555.0], [113.023003, 423.0], [113.271301, 171.0], [117.967003, 160.0], [118.964897, 394.0], [119.604103, 149.0], [127.000603, 269.0], [129.919296, 187.0], [141.015305, 238.0], [142.964401, 172.0], [146.960098, 304.0], [149.044693, 819.0], [150.048096, 205.0], [153.657593, 183.0], [161.045197, 408.0], [174.955093, 217.0], [175.385605, 192.0], [175.715393, 169.0], [179.054993, 313.0], [180.911606, 179.0], [186.929398, 245.0], [221.066498, 519.0], [289.040009, 999.0], [321.28949, 209.0], [341.106903, 239.0], [351.156586, 195.0], [357.104492, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 184.11 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_10LM_BESC-133-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run63:scan:2024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334903", "EXTRACTSCAN": "13364", "SCANS": "13364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900260000-fdff8ec122f6a301aa78"}, "peaks": [[83.050201, 104.0], [93.034599, 35.0], [101.024399, 40.0], [109.029503, 124.0], [111.045197, 463.0], [113.024498, 39.0], [121.029602, 36.0], [123.045197, 358.0], [127.0401, 20.0], [137.024399, 208.0], [139.0401, 15.0], [143.035004, 16.0], [155.035004, 398.0], [161.045502, 118.0], [173.045593, 16.0], [175.0401, 102.0], [193.050598, 59.0], [235.061203, 10.0], [267.087311, 15.0], [285.0979, 56.0], [299.077209, 90.0], [317.087708, 52.0], [405.118805, 157.0], [423.129395, 362.0], [449.108704, 62.0], [455.119293, 30.0], [543.15033, 63.0], [561.160278, 999.0], [561.233276, 422.0], [607.165771, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 276.2089 Da; putative annotation: 9S-Hydroxy-10E,12Z,15Z-octadecatrienoic acid; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:12413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334904", "EXTRACTSCAN": "13365", "SCANS": "13365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7790000000-b509d013518c4bd2e27f"}, "peaks": [[50.216801, 56.0], [59.013, 192.0], [59.9189, 63.0], [64.0662, 76.0], [66.4431, 70.0], [71.0131, 312.0], [74.369301, 68.0], [75.637497, 63.0], [77.229103, 72.0], [77.4104, 70.0], [87.008202, 74.0], [89.024002, 224.0], [90.680702, 70.0], [91.551003, 57.0], [91.913803, 92.0], [97.5373, 70.0], [100.249199, 68.0], [101.0242, 276.0], [109.590302, 72.0], [112.522903, 71.0], [112.985603, 179.0], [113.024399, 242.0], [121.1026, 82.0], [146.961395, 103.0], [173.091599, 90.0], [174.9561, 230.0], [196.476593, 70.0], [209.460007, 79.0], [222.303604, 96.0], [223.134003, 113.0], [235.169907, 92.0], [271.227509, 80.0], [275.201599, 220.0], [293.212494, 999.0], [294.215515, 202.0], [315.885315, 87.0], [344.696808, 86.0], [455.266388, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Fucitol (delta mass: 86.0383 Da; putative annotation: 3-HYDROXYBUTYRIC ACID; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334905", "EXTRACTSCAN": "13366", "SCANS": "13366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9000000000-29da8a8323004745ec7a"}, "peaks": [[55.021702, 227.0], [57.044399, 116.0], [57.052399, 154.0], [59.015598, 999.0], [71.015503, 495.0], [73.030899, 349.0], [75.011002, 44.0], [83.013199, 70.0], [85.0308, 518.0], [87.0093, 95.0], [87.048203, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Decyl beta-D-glucopyranoside (delta mass: 192.0629 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:12130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334906", "EXTRACTSCAN": "13367", "SCANS": "13367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i6r-9703100000-e30923a8d1117b42a281"}, "peaks": [[50.562, 70.0], [50.655899, 74.0], [50.929798, 66.0], [51.619499, 61.0], [52.650799, 59.0], [59.013199, 327.0], [69.207802, 66.0], [71.013397, 568.0], [72.104103, 67.0], [73.028999, 324.0], [83.013496, 206.0], [83.997597, 76.0], [85.029198, 419.0], [89.0242, 153.0], [91.913101, 142.0], [94.933502, 71.0], [97.1269, 85.0], [99.008698, 133.0], [101.0243, 861.0], [103.040199, 91.0], [112.985901, 176.0], [113.024498, 357.0], [113.602203, 78.0], [114.825104, 76.0], [117.080704, 79.0], [125.024498, 112.0], [137.241302, 77.0], [148.931, 82.0], [159.029999, 117.0], [161.045502, 283.0], [174.955597, 95.0], [210.056396, 86.0], [247.796997, 90.0], [294.254791, 86.0], [319.212402, 999.0], [395.339111, 94.0], [430.261108, 93.0], [431.091187, 91.0], [465.270508, 277.0], [466.274902, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 191.8063 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.852000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2042_neg:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334907", "EXTRACTSCAN": "13368", "SCANS": "13368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9600000000-5cc67c26f9dee28ee718"}, "peaks": [[54.5741, 15.0], [55.000999, 13.0], [59.013302, 106.0], [66.082703, 18.0], [71.013496, 216.0], [73.029099, 59.0], [74.270302, 13.0], [78.916199, 28.0], [78.918602, 383.0], [79.631401, 13.0], [80.916603, 999.0], [80.929901, 24.0], [85.029297, 68.0], [89.0243, 31.0], [94.030296, 16.0], [99.008598, 48.0], [101.0243, 207.0], [113.024399, 161.0], [116.906998, 117.0], [125.0242, 22.0], [138.669693, 16.0], [143.035095, 27.0], [159.029495, 60.0], [161.045395, 293.0], [164.919006, 24.0], [166.916794, 39.0], [180.818695, 29.0], [180.826904, 357.0], [184.926804, 28.0], [189.039993, 64.0], [210.935593, 14.0], [221.298401, 14.0], [222.818604, 15.0], [280.848999, 14.0], [306.953613, 52.0], [321.066315, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 212.0891 Da; putative annotation: N/A; putative formula: C11H18P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334908", "EXTRACTSCAN": "13369", "SCANS": "13369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-3970400000-0363d9fa52b1d5b51ebe"}, "peaks": [[51.412201, 44.0], [54.375301, 50.0], [55.110401, 46.0], [59.013599, 59.0], [71.264297, 44.0], [72.993202, 98.0], [75.601402, 53.0], [75.657097, 56.0], [89.024399, 85.0], [102.675598, 62.0], [103.003197, 125.0], [113.024399, 245.0], [131.034607, 92.0], [179.393204, 60.0], [193.0354, 999.0], [208.581696, 62.0], [211.034393, 522.0], [225.007797, 89.0], [229.031906, 146.0], [235.713898, 69.0], [271.043091, 133.0], [285.021515, 350.0], [405.070587, 744.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 486.2996 Da; putative annotation: N/A; putative formula: C30H38N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334909", "EXTRACTSCAN": "13370", "SCANS": "13370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4801109000-eec93323da0996e39adb"}, "peaks": [[52.798401, 31.0], [59.012501, 117.0], [67.547302, 30.0], [71.012604, 259.0], [73.028397, 76.0], [85.028198, 42.0], [99.007103, 49.0], [101.0233, 162.0], [112.984398, 76.0], [113.023499, 169.0], [113.059502, 130.0], [113.483704, 28.0], [135.785004, 32.0], [151.136703, 32.0], [159.027893, 37.0], [161.044601, 358.0], [179.403, 36.0], [190.725204, 32.0], [204.989502, 31.0], [325.219604, 36.0], [335.964508, 32.0], [347.273285, 31.0], [379.267914, 40.0], [432.625885, 30.0], [439.285706, 165.0], [442.378815, 31.0], [601.339478, 999.0], [647.345825, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 212.1778 Da; putative annotation: N/A; putative formula: C13H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334910", "EXTRACTSCAN": "13371", "SCANS": "13371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-9733000000-1d0c322695323b3271e9"}, "peaks": [[58.004501, 44.0], [59.012299, 617.0], [65.401703, 33.0], [67.702301, 31.0], [67.814796, 169.0], [70.135399, 30.0], [71.012299, 640.0], [72.991798, 72.0], [73.027901, 52.0], [85.028, 120.0], [89.022903, 901.0], [101.023102, 267.0], [103.038597, 198.0], [113.022903, 115.0], [119.033699, 142.0], [127.038696, 39.0], [131.033905, 144.0], [131.685501, 32.0], [149.044495, 300.0], [161.022705, 74.0], [163.060196, 121.0], [164.396103, 28.0], [179.145203, 28.0], [197.154007, 629.0], [199.169693, 169.0], [203.748398, 27.0], [211.169601, 999.0], [212.729599, 33.0], [360.716614, 109.0], [360.881714, 35.0], [361.169189, 113.0], [361.223206, 715.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 296.1633 Da; putative annotation: N/A; putative formula: C17H28S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_3RF16378_NEG:scan:692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334911", "EXTRACTSCAN": "13372", "SCANS": "13372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-5935300000-961d7dba9b70fff7ad27"}, "peaks": [[54.491299, 32.0], [59.012402, 117.0], [64.497704, 27.0], [67.787598, 187.0], [71.012497, 307.0], [73.028099, 65.0], [85.028099, 47.0], [87.007103, 33.0], [89.023201, 177.0], [99.007401, 46.0], [99.0438, 29.0], [101.023201, 227.0], [112.984299, 32.0], [113.023201, 179.0], [119.033997, 80.0], [135.080704, 251.0], [143.033798, 63.0], [147.044601, 38.0], [159.028397, 69.0], [161.031296, 39.0], [161.044601, 654.0], [179.055496, 35.0], [185.0802, 63.0], [231.138702, 69.0], [236.570297, 27.0], [275.113892, 558.0], [354.4328, 29.0], [393.192505, 999.0], [411.2034, 405.0], [413.034485, 36.0], [457.213501, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 550.2058 Da; putative annotation: N/A; putative formula: C20H34N6O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_9RF16362_NEG:scan:751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334912", "EXTRACTSCAN": "13373", "SCANS": "13373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7910002000-b0e7cf70591d6f10044d"}, "peaks": [[53.7131, 85.0], [59.012402, 214.0], [61.965302, 74.0], [71.012398, 302.0], [89.023003, 755.0], [97.005997, 154.0], [99.0075, 718.0], [101.023003, 140.0], [113.023201, 462.0], [119.034401, 85.0], [131.0336, 206.0], [149.044601, 999.0], [161.044205, 247.0], [191.055893, 458.0], [214.633896, 76.0], [233.065704, 165.0], [293.087585, 204.0], [311.097687, 87.0], [398.531494, 77.0], [474.453094, 76.0], [653.246277, 776.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00386053-01!6-[4-(4-carboxy-3-hydroxy-5-methylphenoxy)carbonyl-3-hydroxy-5-pentadecylphenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 780.4071 Da; putative annotation: N/A; putative formula: C41H52N10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1469.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_GE4_01_3222:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334913", "EXTRACTSCAN": "13374", "SCANS": "13374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-0905051000-1829a59cb857e6be7ee3"}, "peaks": [[85.0317, 19.0], [87.008003, 13.0], [88.012001, 12.0], [91.024498, 18.0], [95.015297, 13.0], [99.007401, 14.0], [103.055801, 12.0], [105.036201, 20.0], [111.004898, 12.0], [113.024902, 156.0], [115.001602, 21.0], [117.017403, 19.0], [123.0448, 45.0], [127.199898, 10.0], [129.019608, 49.0], [133.016602, 13.0], [149.023193, 122.0], [157.015305, 14.0], [167.034195, 999.0], [168.043304, 34.0], [169.847305, 11.0], [175.023804, 218.0], [185.1203, 11.0], [259.316101, 11.0], [281.237305, 17.0], [299.545685, 11.0], [301.252289, 57.0], [314.234711, 15.0], [344.736206, 14.0], [345.244507, 853.0], [346.246613, 78.0], [363.252106, 131.0], [425.305298, 52.0], [433.021393, 13.0], [457.267303, 10.0], [513.286804, 39.0], [513.360229, 11.0], [520.691772, 16.0], [521.27478, 716.0], [521.400024, 11.0], [522.279907, 180.0], [522.889771, 13.0], [523.281616, 11.0], [539.289185, 42.0], [540.28833, 34.0], [547.997192, 11.0], [645.332214, 17.0], [689.317688, 278.0], [690.317017, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 85.9888 Da; putative annotation: N/A; putative formula: C5H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048169TP96_2Philic_P3c2_01_14236:scan:1650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334914", "EXTRACTSCAN": "13375", "SCANS": "13375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9400000000-34d0d6ccd160345fd12b"}, "peaks": [[18.7733, 57.0], [38.0019, 170.0], [38.0219, 79.0], [38.127399, 62.0], [38.173199, 91.0], [38.2738, 96.0], [41.163502, 51.0], [41.998199, 255.0], [44.278599, 51.0], [44.641102, 51.0], [44.748901, 51.0], [45.549702, 51.0], [45.823101, 51.0], [45.9688, 51.0], [46.487801, 51.0], [46.5546, 51.0], [46.864601, 51.0], [46.897099, 51.0], [47.9879, 51.0], [50.002102, 278.0], [51.616699, 51.0], [60.425301, 51.0], [60.587601, 51.0], [61.420799, 51.0], [63.011501, 51.0], [63.507999, 51.0], [64.369904, 51.0], [65.014603, 392.0], [65.369301, 91.0], [65.632698, 51.0], [66.579803, 57.0], [67.0187, 352.0], [67.030502, 999.0], [67.0401, 85.0], [69.009499, 250.0], [90.393402, 131.0], [94.032204, 68.0], [100.0084, 369.0], [101.014503, 153.0], [122.091003, 57.0], [123.063797, 267.0], [125.385597, 57.0], [126.009201, 579.0], [128.204605, 153.0], [128.532501, 91.0], [132.406296, 57.0], [136.376602, 57.0], [136.937897, 142.0], [148.169495, 57.0], [152.010803, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 209.0622 Da; putative annotation: N/A; putative formula: C9H11N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334915", "EXTRACTSCAN": "13376", "SCANS": "13376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-6913000000-d8bde9bcd71459673d62"}, "peaks": [[59.013699, 774.0], [64.952003, 74.0], [66.257896, 74.0], [68.9991, 64.0], [71.014, 403.0], [72.017303, 129.0], [73.029602, 96.0], [75.368797, 77.0], [79.574097, 71.0], [80.965202, 108.0], [89.024597, 999.0], [90.027901, 275.0], [91.128799, 72.0], [97.184097, 68.0], [101.024597, 589.0], [102.027802, 171.0], [112.985901, 361.0], [113.024498, 330.0], [113.398201, 80.0], [114.028, 131.0], [116.071899, 103.0], [116.928596, 89.0], [119.035004, 212.0], [120.038597, 93.0], [136.971695, 92.0], [144.038605, 98.0], [160.645401, 74.0], [161.045502, 178.0], [162.048798, 166.0], [179.056396, 830.0], [179.300095, 81.0], [180.059906, 680.0], [184.059494, 157.0], [206.898102, 75.0], [221.067596, 92.0], [221.109207, 90.0], [222.070206, 233.0], [247.069702, 72.0], [318.059113, 129.0], [320.053711, 987.0], [342.113586, 148.0], [388.09201, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 220.0214 Da; putative annotation: N/A; putative formula: C7H8O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2546:scan:3674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334916", "EXTRACTSCAN": "13377", "SCANS": "13377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1905000000-0580417882e9ddb28533"}, "peaks": [[57.037601, 98.0], [59.012001, 125.0], [71.0149, 110.0], [72.997498, 56.0], [73.028801, 125.0], [85.026199, 60.0], [85.0326, 30.0], [95.012901, 63.0], [99.010101, 146.0], [101.026001, 392.0], [113.0243, 518.0], [115.005699, 453.0], [115.013702, 70.0], [131.033401, 428.0], [139.047302, 77.0], [157.012695, 305.0], [161.009094, 165.0], [175.025208, 709.0], [193.033493, 813.0], [195.057602, 45.0], [235.054901, 349.0], [309.045898, 457.0], [325.109009, 176.0], [369.066986, 999.0], [369.105804, 593.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 416.133 Da; putative annotation: N/A; putative formula: C29H21OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334917", "EXTRACTSCAN": "13378", "SCANS": "13378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rj-4951020000-c363e94cb131f466eda5"}, "peaks": [[59.012798, 520.0], [65.610497, 54.0], [71.012901, 362.0], [73.028603, 94.0], [73.493896, 65.0], [73.935402, 64.0], [85.028198, 78.0], [87.007698, 55.0], [89.023201, 469.0], [101.023598, 523.0], [113.023201, 351.0], [119.033699, 287.0], [125.023201, 206.0], [126.0187, 116.0], [127.050102, 161.0], [128.034302, 999.0], [128.317596, 62.0], [130.0858, 106.0], [143.0336, 164.0], [161.044907, 505.0], [179.055298, 186.0], [195.076294, 88.0], [197.1987, 54.0], [203.054398, 57.0], [215.072296, 56.0], [220.171295, 56.0], [221.065506, 212.0], [225.086899, 86.0], [227.139801, 254.0], [238.083694, 597.0], [239.067093, 229.0], [245.066605, 109.0], [255.110306, 276.0], [256.093201, 272.0], [263.076813, 153.0], [271.084686, 58.0], [294.183289, 74.0], [305.086487, 107.0], [323.097687, 199.0], [338.172089, 155.0], [355.19931, 85.0], [404.472809, 59.0], [420.907593, 55.0], [433.134308, 100.0], [466.23349, 138.0], [533.278076, 88.0], [577.260925, 144.0], [595.275208, 771.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Glucose 1,6-bisphosphate (delta mass: 79.9662 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334918", "EXTRACTSCAN": "13379", "SCANS": "13379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2419100000-6af2ce01fdf2c4ae4d43"}, "peaks": [[54.447498, 37.0], [75.209503, 41.0], [78.958, 82.0], [96.968903, 86.0], [97.270699, 37.0], [158.924301, 316.0], [174.571899, 41.0], [176.935394, 213.0], [220.133102, 41.0], [223.001297, 115.0], [244.754303, 37.0], [302.968292, 55.0], [320.978088, 999.0], [338.990387, 210.0], [418.952606, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 212.0233 Da; putative annotation: N/A; putative formula: C12N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:8110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334919", "EXTRACTSCAN": "13380", "SCANS": "13380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1911000000-0e5b7bd8895c3b81b110"}, "peaks": [[53.9272, 29.0], [59.013199, 35.0], [59.667198, 28.0], [63.593601, 35.0], [64.121498, 31.0], [65.992401, 27.0], [71.013298, 64.0], [73.010101, 37.0], [75.525597, 32.0], [83.049896, 52.0], [101.0242, 35.0], [121.029503, 54.0], [123.008598, 85.0], [125.0242, 307.0], [125.987198, 39.0], [130.043396, 37.0], [135.045303, 54.0], [151.003403, 47.0], [152.661804, 38.0], [161.024307, 103.0], [169.014008, 999.0], [170.017502, 59.0], [175.040207, 113.0], [177.018906, 40.0], [181.245895, 37.0], [193.050201, 69.0], [211.024597, 237.0], [217.050598, 45.0], [271.04599, 185.0], [300.999298, 73.0], [308.528687, 43.0], [313.056396, 181.0], [332.360291, 40.0], [465.068695, 111.0], [505.589294, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 301.098 Da; putative annotation: N/A; putative formula: C15H16N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_Da:scan:920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334920", "EXTRACTSCAN": "13381", "SCANS": "13381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004v-7901200000-5d9dd34ae5f73fbb3bf1"}, "peaks": [[55.017899, 33.0], [57.033798, 104.0], [59.0131, 172.0], [63.961498, 26.0], [64.969498, 76.0], [71.0131, 307.0], [72.992302, 62.0], [73.028702, 23.0], [75.008102, 539.0], [83.013298, 34.0], [85.0289, 732.0], [87.008102, 98.0], [89.023598, 30.0], [93.033997, 36.0], [95.013397, 88.0], [99.008301, 125.0], [103.003197, 29.0], [113.0242, 605.0], [115.003403, 64.0], [116.011101, 23.0], [117.019096, 53.0], [121.029198, 23.0], [129.019302, 49.0], [132.081604, 25.0], [134.097397, 56.0], [137.024094, 22.0], [141.001404, 853.0], [142.004395, 11.0], [157.013794, 23.0], [175.024796, 86.0], [178.087402, 12.0], [184.991806, 10.0], [198.059402, 999.0], [199.062897, 44.0], [214.054504, 20.0], [242.048294, 39.0], [300.091003, 557.0], [301.092712, 40.0], [414.124115, 30.0], [432.132904, 36.0], [458.110809, 43.0], [476.122589, 777.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 264.1578 Da; putative annotation: N/A; putative formula: C12H24O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334921", "EXTRACTSCAN": "13382", "SCANS": "13382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9510100000-12b3a386f535ddb36ea2"}, "peaks": [[51.323502, 17.0], [51.786499, 18.0], [55.0177, 101.0], [56.789101, 17.0], [57.033298, 71.0], [59.012501, 569.0], [69.033401, 20.0], [69.763603, 107.0], [71.008499, 37.0], [71.012497, 999.0], [72.991699, 31.0], [73.028099, 329.0], [74.191498, 19.0], [78.957802, 27.0], [79.955803, 25.0], [81.033203, 27.0], [83.012604, 146.0], [85.028198, 424.0], [87.0075, 51.0], [89.023003, 123.0], [95.012604, 85.0], [96.779503, 41.0], [96.9589, 36.0], [97.028099, 34.0], [99.0075, 129.0], [101.016502, 32.0], [101.023102, 775.0], [113.022903, 377.0], [116.07, 34.0], [119.033699, 47.0], [125.022903, 43.0], [127.050003, 28.0], [143.033707, 74.0], [159.028793, 88.0], [159.730194, 21.0], [161.044296, 426.0], [179.053894, 24.0], [263.149689, 758.0], [365.895996, 19.0], [425.200989, 593.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 370.0316 Da; putative annotation: N/A; putative formula: C12H11N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334922", "EXTRACTSCAN": "13383", "SCANS": "13383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9823000000-cd13ad3f6759c527f92b"}, "peaks": [[55.043701, 128.0], [58.835602, 139.0], [59.014, 647.0], [69.357597, 143.0], [71.014099, 999.0], [73.029602, 331.0], [85.0299, 182.0], [89.024498, 283.0], [97.029602, 278.0], [101.024696, 799.0], [113.024597, 190.0], [119.036499, 136.0], [145.617798, 150.0], [161.045197, 987.0], [164.810699, 137.0], [179.050903, 436.0], [214.812698, 355.0], [221.046997, 309.0], [263.041687, 170.0], [295.069794, 143.0], [304.796997, 244.0], [304.833801, 308.0], [321.625305, 163.0], [383.067413, 349.0], [472.856598, 150.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 174.1048 Da; putative annotation: N/A; putative formula: C5H14N6O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:7423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334923", "EXTRACTSCAN": "13384", "SCANS": "13384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-3902000000-fedff27a851c080d9a0d"}, "peaks": [[54.3591, 14.0], [57.034401, 37.0], [57.797699, 11.0], [59.013699, 32.0], [61.988201, 24.0], [65.003197, 24.0], [69.3237, 26.0], [69.328003, 82.0], [81.030197, 19.0], [81.0345, 304.0], [82.037697, 20.0], [83.013802, 150.0], [89.023903, 27.0], [99.925797, 17.0], [103.919899, 22.0], [104.927498, 18.0], [123.036797, 27.0], [123.045097, 388.0], [124.048103, 32.0], [125.024399, 181.0], [132.0578, 44.0], [151.003693, 48.0], [151.076202, 81.0], [161.096802, 34.0], [164.047806, 18.0], [166.026199, 15.0], [167.034805, 999.0], [167.647095, 14.0], [168.0383, 77.0], [177.091904, 113.0], [178.094498, 14.0], [179.035004, 20.0], [183.011703, 27.0], [187.0979, 25.0], [187.112595, 144.0], [212.362198, 14.0], [218.686493, 15.0], [250.293396, 15.0], [254.987701, 19.0], [291.196411, 15.0], [341.139008, 598.0], [341.173798, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 382.1132 Da; putative annotation: N/A; putative formula: C15H28O5P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-rf:scan:5875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334924", "EXTRACTSCAN": "13385", "SCANS": "13385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0913231000-328a6db0775541efefc9"}, "peaks": [[43.006699, 54.0], [97.0205, 54.0], [101.0214, 85.0], [141.014206, 138.0], [143.037399, 85.0], [143.992096, 54.0], [156.981506, 31.0], [161.039703, 999.0], [179.050293, 315.0], [207.055298, 31.0], [221.070694, 54.0], [263.082214, 54.0], [281.094696, 108.0], [305.084991, 54.0], [323.098694, 31.0], [341.099304, 407.0], [383.128204, 138.0], [425.128601, 138.0], [442.923615, 31.0], [443.130615, 200.0], [453.12381, 31.0], [458.061493, 31.0], [486.914612, 31.0], [503.158508, 154.0], [525.264893, 31.0], [529.117798, 31.0], [545.099976, 31.0], [549.143372, 31.0], [561.050293, 31.0], [562.932678, 31.0], [563.856689, 31.0], [564.911804, 31.0], [577.997314, 31.0], [579.035095, 31.0], [580.879578, 31.0], [581.008423, 31.0], [598.344788, 31.0], [598.791809, 31.0], [598.908691, 31.0], [602.87738, 31.0], [602.99823, 31.0], [606.447327, 31.0], [663.083191, 54.0], [678.941223, 31.0], [679.168213, 31.0], [679.329407, 31.0], [686.833618, 31.0], [696.999695, 31.0], [723.22937, 85.0], [723.611206, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:9389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334925", "EXTRACTSCAN": "13386", "SCANS": "13386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-5935000000-03c15f9a1b1f3878ddcc"}, "peaks": [[59.013199, 403.0], [62.797901, 89.0], [71.013298, 303.0], [83.049896, 386.0], [83.507103, 74.0], [85.028999, 104.0], [86.150299, 88.0], [88.5457, 96.0], [89.0242, 711.0], [91.914101, 165.0], [94.718697, 79.0], [101.0243, 344.0], [106.165604, 88.0], [109.029404, 305.0], [112.985603, 685.0], [113.0243, 208.0], [119.035004, 258.0], [121.029404, 151.0], [125.024597, 123.0], [135.271194, 84.0], [144.4561, 89.0], [154.650803, 88.0], [162.0215, 105.0], [165.055298, 117.0], [169.014404, 270.0], [180.973099, 104.0], [189.091995, 638.0], [190.012299, 97.0], [205.086899, 356.0], [211.025604, 104.0], [222.581604, 101.0], [237.113205, 214.0], [242.596207, 105.0], [293.118103, 115.0], [295.133301, 564.0], [296.13739, 103.0], [301.035187, 157.0], [311.128998, 213.0], [327.013885, 124.0], [327.124207, 115.0], [329.978088, 110.0], [345.420898, 120.0], [359.149994, 999.0], [360.153107, 256.0], [435.606812, 97.0], [485.974609, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79RZM_BESC-904-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run616:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334926", "EXTRACTSCAN": "13387", "SCANS": "13387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-8890000000-cf3528b87473bf5f75a9"}, "peaks": [[59.0131, 291.0], [59.600101, 104.0], [62.654499, 111.0], [67.653999, 93.0], [71.013298, 421.0], [76.969398, 151.0], [89.024101, 612.0], [93.034302, 112.0], [94.980103, 317.0], [101.0242, 182.0], [113.024101, 180.0], [119.034103, 198.0], [121.029198, 433.0], [123.044899, 510.0], [132.979294, 116.0], [136.400406, 101.0], [167.120804, 110.0], [179.056702, 190.0], [196.733795, 112.0], [205.017303, 244.0], [223.028, 136.0], [249.024002, 999.0], [259.597107, 114.0], [267.034698, 314.0], [285.045197, 415.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 268.1313 Da; putative annotation: N/A; putative formula: C14H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B7:scan:768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334927", "EXTRACTSCAN": "13388", "SCANS": "13388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9610000000-bea8c1b6d195dee59aa4"}, "peaks": [[59.013199, 999.0], [59.313, 145.0], [71.013199, 478.0], [78.347099, 154.0], [88.104797, 171.0], [89.024101, 762.0], [98.543404, 174.0], [101.024498, 403.0], [108.359802, 158.0], [119.035202, 222.0], [120.406197, 192.0], [161.097397, 360.0], [163.634094, 165.0], [179.107895, 295.0], [196.074707, 250.0], [241.773499, 183.0], [267.125214, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 266.1515 Da; putative annotation: N/A; putative formula: C15H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_H1:scan:771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334928", "EXTRACTSCAN": "13389", "SCANS": "13389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-8920000000-cbb4b447debea7bbeca4"}, "peaks": [[59.013199, 999.0], [67.269501, 114.0], [70.981796, 131.0], [71.013397, 604.0], [85.007401, 350.0], [85.029297, 132.0], [85.670502, 128.0], [89.0243, 328.0], [90.374397, 148.0], [92.704102, 133.0], [101.024399, 389.0], [107.9618, 148.0], [117.013397, 135.0], [119.035797, 147.0], [123.0811, 130.0], [136.758102, 136.0], [150.704895, 159.0], [152.0849, 390.0], [153.092499, 875.0], [161.046295, 368.0], [169.087296, 242.0], [183.687805, 149.0], [198.318893, 143.0], [205.123596, 257.0], [223.133499, 291.0], [275.191101, 145.0], [290.443604, 142.0], [300.313995, 159.0], [385.1875, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 343.273 Da; putative annotation: N/A; putative formula: C20H41NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098374_n:scan:1706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334929", "EXTRACTSCAN": "13390", "SCANS": "13390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nvr-8901200000-e0d72eebad8b1ffeac9b"}, "peaks": [[51.928398, 248.0], [59.012199, 626.0], [60.8909, 317.0], [71.012199, 976.0], [82.207199, 312.0], [85.028, 560.0], [89.023201, 608.0], [97.977097, 277.0], [101.023102, 940.0], [112.9842, 357.0], [113.0233, 598.0], [119.226601, 254.0], [140.3974, 277.0], [152.223297, 304.0], [152.995193, 337.0], [156.044296, 324.0], [159.029297, 430.0], [161.044403, 479.0], [256.484711, 314.0], [314.269196, 448.0], [340.22229, 352.0], [476.324493, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_BQ:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334930", "EXTRACTSCAN": "13391", "SCANS": "13391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0960000000-d2d26f3df2022a814e9d"}, "peaks": [[80.921799, 42.0], [87.560303, 40.0], [102.276497, 42.0], [124.015198, 99.0], [124.025398, 47.0], [140.959396, 147.0], [143.050201, 68.0], [156.954803, 141.0], [157.028305, 109.0], [158.035904, 98.0], [159.044205, 967.0], [161.023193, 111.0], [175.038498, 53.0], [182.896698, 84.0], [184.875793, 165.0], [184.949402, 569.0], [185.023193, 275.0], [187.038895, 122.0], [202.886993, 269.0], [203.0345, 478.0], [213.018005, 146.0], [214.921005, 283.0], [224.214401, 100.0], [231.029694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Untitled CollisionEnergy:205060 (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_NQ_CY:scan:2169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334931", "EXTRACTSCAN": "13392", "SCANS": "13392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-f029bb415df208a76de0"}, "peaks": [[62.617802, 14.0], [77.231102, 13.0], [90.033997, 20.0], [99.924599, 34.0], [118.029404, 25.0], [127.869202, 207.0], [128.877106, 19.0], [131.037003, 15.0], [142.0289, 101.0], [159.031601, 96.0], [159.859299, 173.0], [172.340897, 16.0], [174.037598, 15.0], [174.042007, 16.0], [174.055298, 999.0], [190.032303, 20.0], [215.423996, 13.0], [217.849594, 76.0], [218.046494, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 35.9774 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:13324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334932", "EXTRACTSCAN": "13393", "SCANS": "13393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-6920050000-17430e37acdbf5f12aeb"}, "peaks": [[45.640202, 77.0], [59.013802, 467.0], [60.017502, 117.0], [71.014099, 299.0], [85.029404, 84.0], [85.833504, 92.0], [89.024597, 477.0], [98.793999, 76.0], [101.024803, 260.0], [113.024597, 590.0], [113.036201, 105.0], [138.874298, 76.0], [161.046005, 528.0], [162.051102, 154.0], [179.055496, 365.0], [180.060303, 112.0], [213.588104, 67.0], [221.067001, 276.0], [222.070801, 131.0], [252.547699, 75.0], [323.101288, 105.0], [324.102295, 95.0], [426.132599, 150.0], [503.161987, 273.0], [504.166687, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 384.1271 Da; putative annotation: N/A; putative formula: C17H25N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_pool_0:scan:4389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334933", "EXTRACTSCAN": "13394", "SCANS": "13394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0980000000-a73fb1b8388500e99e68"}, "peaks": [[60.7673, 11.0], [96.044296, 19.0], [110.023804, 23.0], [111.0186, 30.0], [112.984299, 15.0], [139.013702, 10.0], [140.034302, 99.0], [153.029404, 721.0], [153.059402, 12.0], [154.033005, 17.0], [155.081497, 84.0], [165.028702, 11.0], [183.039993, 199.0], [199.071503, 103.0], [242.066696, 13.0], [242.984695, 12.0], [243.0616, 999.0], [243.097198, 158.0], [243.123093, 17.0], [244.064606, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 136.0524 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334934", "EXTRACTSCAN": "13395", "SCANS": "13395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4982000000-7fde4bd82cde101c1e73"}, "peaks": [[59.013699, 264.0], [70.127296, 25.0], [71.013802, 136.0], [83.4095, 23.0], [87.008797, 32.0], [89.024399, 323.0], [91.023003, 23.0], [91.220398, 20.0], [95.934898, 26.0], [97.007004, 29.0], [101.024399, 158.0], [103.887703, 22.0], [105.761703, 25.0], [108.021896, 92.0], [113.024498, 165.0], [114.208504, 21.0], [119.035103, 277.0], [131.0354, 27.0], [135.045197, 274.0], [135.067398, 26.0], [143.035202, 55.0], [147.896698, 26.0], [147.904999, 42.0], [147.913605, 51.0], [147.922394, 68.0], [147.930603, 40.0], [151.0401, 27.0], [153.055893, 71.0], [161.046005, 47.0], [170.8255, 21.0], [171.153198, 23.0], [173.498795, 40.0], [175.993393, 23.0], [179.056107, 121.0], [202.078796, 999.0], [202.089493, 18.0], [202.095703, 244.0], [202.100494, 146.0], [202.107193, 69.0], [204.194107, 22.0], [207.677002, 25.0], [226.039795, 23.0], [227.042694, 43.0], [242.244797, 22.0], [315.073486, 38.0], [315.090912, 31.0], [315.108612, 491.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100949 4-Methylthiobutyl glucosinolate|4MTB|Glucoerucin|4-(Methylthio)butylglucosinolate (delta mass: 83.9629 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_12_st2a_Amb_0h_5ul_ddms2:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334935", "EXTRACTSCAN": "13396", "SCANS": "13396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9300100000-5c234824ac46197f8010"}, "peaks": [[59.012901, 21.0], [61.9874, 86.0], [62.3241, 17.0], [63.961498, 43.0], [64.145203, 16.0], [65.9245, 15.0], [66.953796, 18.0], [71.013, 24.0], [72.073898, 18.0], [74.989998, 332.0], [75.462997, 16.0], [79.956398, 129.0], [80.964203, 19.0], [85.028503, 24.0], [94.237999, 18.0], [95.556297, 17.0], [95.951401, 484.0], [96.959198, 999.0], [127.823997, 16.0], [131.673203, 16.0], [131.879105, 17.0], [134.915207, 27.0], [136.4935, 15.0], [137.308502, 17.0], [138.631104, 15.0], [140.209305, 20.0], [146.965302, 27.0], [148.951996, 35.0], [152.916901, 293.0], [176.819702, 18.0], [178.035995, 28.0], [180.912003, 259.0], [182.629196, 19.0], [188.417694, 18.0], [198.922699, 16.0], [206.759201, 20.0], [217.636398, 28.0], [217.6436, 45.0], [243.108994, 23.0], [288.959198, 18.0], [295.949402, 37.0], [303.462585, 22.0], [345.597687, 20.0], [420.04599, 288.0], [466.665802, 23.0], [483.347992, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 147.9951 Da; putative annotation: N/A; putative formula: C11O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD6-0803-NEG:scan:2848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334936", "EXTRACTSCAN": "13397", "SCANS": "13397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0529000000-081fc4af9eaa0fa06f04"}, "peaks": [[102.986198, 26.0], [128.040695, 58.0], [143.048203, 125.0], [148.994995, 286.0], [160.009293, 99.0], [254.087097, 166.0], [272.093109, 64.0], [306.084198, 999.0], [454.061493, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 196.0343 Da; putative annotation: N/A; putative formula: C5H4N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334937", "EXTRACTSCAN": "13398", "SCANS": "13398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-0e9175bfe409348b03d2"}, "peaks": [[59.0131, 30.0], [71.013199, 24.0], [73.0289, 16.0], [85.028999, 26.0], [87.0084, 15.0], [89.024002, 43.0], [91.914001, 10.0], [93.034203, 30.0], [96.959801, 173.0], [101.0242, 53.0], [111.045097, 18.0], [113.0243, 12.0], [128.035095, 49.0], [133.014297, 18.0], [135.029999, 13.0], [161.045105, 17.0], [173.045303, 71.0], [174.048599, 11.0], [179.056, 39.0], [191.056, 999.0], [192.059402, 90.0], [195.030807, 10.0], [195.051102, 21.0], [200.056198, 40.0], [290.088196, 17.0], [341.108887, 14.0], [387.09021, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 43.9345 Da; putative annotation: N/A; putative formula: H-2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:4107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334938", "EXTRACTSCAN": "13399", "SCANS": "13399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7900000000-61abe94894ed18ec1462"}, "peaks": [[55.017899, 104.0], [55.018299, 149.0], [55.0187, 129.0], [71.011703, 99.0], [71.012199, 341.0], [71.012802, 646.0], [71.013397, 935.0], [71.013901, 835.0], [71.014503, 515.0], [71.015099, 221.0], [73.028603, 162.0], [73.029198, 213.0], [73.0298, 169.0], [73.030403, 99.0], [83.013298, 158.0], [83.014, 172.0], [83.014702, 116.0], [85.027496, 108.0], [85.028297, 231.0], [85.028999, 362.0], [85.0298, 366.0], [85.030502, 237.0], [85.031303, 116.0], [95.013603, 114.0], [99.008797, 110.0], [101.022499, 223.0], [101.023499, 378.0], [101.024498, 469.0], [101.025398, 351.0], [101.026398, 201.0], [113.022598, 174.0], [113.023697, 277.0], [113.024902, 288.0], [113.026001, 190.0], [125.0214, 156.0], [125.022797, 296.0], [125.024101, 428.0], [125.025398, 380.0], [125.026703, 234.0], [125.028099, 100.0], [161.039597, 129.0], [161.041595, 421.0], [161.043503, 744.0], [161.045395, 999.0], [161.047394, 808.0], [161.049301, 480.0], [161.0513, 178.0], [204.978195, 124.0], [204.981003, 165.0], [204.983704, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 312.1285 Da; putative annotation: N/A; putative formula: C9H20N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_GG4_01_3234:scan:345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334939", "EXTRACTSCAN": "13400", "SCANS": "13400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-0719700000-aa53fcc5eb1e1141342e"}, "peaks": [[122.035896, 436.0], [163.070404, 279.0], [189.0923, 347.0], [266.986908, 144.0], [311.120392, 287.0], [311.157104, 309.0], [329.140106, 213.0], [371.152191, 466.0], [431.16629, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 345.1615 Da; putative annotation: N/A; putative formula: C17H31NS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_2:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334940", "EXTRACTSCAN": "13401", "SCANS": "13401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2920000000-11f603f6841429c47e70"}, "peaks": [[55.017799, 33.0], [58.0051, 14.0], [58.028801, 82.0], [59.012798, 296.0], [69.033501, 18.0], [71.012802, 84.0], [72.992104, 19.0], [80.049599, 18.0], [82.028801, 18.0], [83.012802, 85.0], [84.044403, 16.0], [86.023697, 56.0], [88.0392, 12.0], [89.0233, 134.0], [94.028702, 23.0], [96.044601, 18.0], [97.028397, 38.0], [98.023697, 58.0], [98.060097, 41.0], [99.007698, 50.0], [100.039299, 755.0], [101.0233, 317.0], [111.007599, 14.0], [112.039398, 107.0], [114.055099, 11.0], [119.033997, 277.0], [124.039398, 861.0], [125.023399, 101.0], [126.055199, 15.0], [127.0392, 28.0], [128.034302, 71.0], [136.039505, 47.0], [138.055206, 21.0], [140.034302, 69.0], [142.050003, 281.0], [154.050201, 86.0], [160.060806, 18.0], [166.050201, 257.0], [170.045395, 14.0], [177.095306, 96.0], [182.045197, 15.0], [184.060898, 132.0], [200.056107, 33.0], [202.071503, 999.0], [262.093597, 12.0], [276.10849, 65.0], [304.103607, 74.0], [362.165588, 34.0], [405.151611, 106.0], [530.199097, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 310.1009 Da; putative annotation: N/A; putative formula: C8H6N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_2:scan:728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334941", "EXTRACTSCAN": "13402", "SCANS": "13402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-3950100000-a1a627d5d0d60a065509"}, "peaks": [[55.017799, 52.0], [58.028702, 145.0], [59.012699, 428.0], [71.012604, 76.0], [83.012497, 111.0], [86.023499, 22.0], [87.007401, 86.0], [89.0233, 335.0], [97.027901, 32.0], [99.007301, 66.0], [100.0317, 41.0], [100.039299, 999.0], [101.023201, 404.0], [112.039101, 174.0], [119.033997, 453.0], [124.0392, 86.0], [125.023201, 119.0], [125.922798, 25.0], [128.034103, 70.0], [136.039795, 34.0], [138.054993, 33.0], [140.033905, 66.0], [142.050003, 173.0], [152.034195, 25.0], [154.049393, 115.0], [160.059799, 25.0], [166.049805, 289.0], [167.053207, 28.0], [170.045197, 31.0], [178.050598, 28.0], [182.0439, 26.0], [184.060501, 140.0], [196.059692, 43.0], [200.055603, 46.0], [202.071503, 816.0], [203.075195, 32.0], [214.072006, 22.0], [224.655594, 34.0], [224.677399, 29.0], [256.082397, 726.0], [257.084686, 66.0], [291.127899, 193.0], [459.161896, 86.0], [477.173798, 108.0], [478.17749, 28.0], [492.191803, 29.0], [494.207092, 259.0], [501.558807, 23.0], [501.883789, 22.0], [530.182617, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-L-gulonic acid (delta mass: 74.0004 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_G:scan:3711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334942", "EXTRACTSCAN": "13403", "SCANS": "13403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-106r-5920000000-77b1b7aeadaa8f201375"}, "peaks": [[59.012402, 652.0], [71.012299, 321.0], [72.991798, 454.0], [73.028, 159.0], [73.906303, 37.0], [83.012703, 44.0], [85.028503, 42.0], [89.023102, 191.0], [96.9589, 76.0], [99.007797, 35.0], [101.023102, 627.0], [103.002296, 642.0], [113.022903, 60.0], [116.9272, 999.0], [117.4655, 33.0], [119.015503, 46.0], [131.034302, 64.0], [133.012497, 69.0], [143.033493, 47.0], [145.013306, 87.0], [151.0392, 39.0], [163.023804, 295.0], [177.003098, 43.0], [177.994293, 37.0], [193.034698, 190.0], [223.045395, 164.0], [225.931, 43.0], [232.065002, 212.0], [267.036896, 170.0], [267.232697, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 18.0107 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334943", "EXTRACTSCAN": "13404", "SCANS": "13404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0916000000-9b2c536b4474f4b2935c"}, "peaks": [[96.976303, 31.0], [121.101501, 59.0], [148.750198, 104.0], [153.786301, 43.0], [165.040802, 60.0], [165.054596, 860.0], [171.402298, 48.0], [173.531998, 255.0], [173.551193, 313.0], [179.055099, 81.0], [179.070602, 275.0], [183.101593, 171.0], [184.925903, 50.0], [201.111694, 75.0], [221.082397, 86.0], [239.092499, 99.0], [287.101593, 125.0], [315.121887, 223.0], [319.17749, 62.0], [331.092499, 999.0], [332.097412, 89.0], [345.133301, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 129.0408 Da; putative annotation: N/A; putative formula: CH3N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_4_2:scan:1495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334944", "EXTRACTSCAN": "13405", "SCANS": "13405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-0890200000-fb7eb643fb4d818be545"}, "peaks": [[70.028503, 26.0], [71.047302, 21.0], [146.083099, 999.0], [147.057999, 40.0], [217.119202, 551.0], [277.124786, 532.0], [406.168701, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Antibiotic LL-Z1272.epsilon. (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:2890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334945", "EXTRACTSCAN": "13406", "SCANS": "13406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009100000-0be6abc2fdf18221aa59"}, "peaks": [[101.023003, 13.0], [163.039398, 13.0], [164.045593, 15.0], [309.113098, 17.0], [371.222595, 999.0], [390.981598, 10.0], [451.179993, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 504.1551 Da; putative annotation: N/A; putative formula: C15H28N4O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC08_MSMS_400_1000_HIL_POS:scan:2194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334946", "EXTRACTSCAN": "13407", "SCANS": "13407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1901000000-c1b6c05a73c72914d469"}, "peaks": [[62.953098, 37.0], [63.562199, 32.0], [64.785698, 32.0], [74.024696, 56.0], [84.045303, 163.0], [109.040703, 238.0], [125.035301, 48.0], [127.051598, 496.0], [128.035507, 165.0], [145.061798, 999.0], [158.314606, 39.0], [224.720795, 40.0], [232.597595, 37.0], [259.866394, 41.0], [313.114197, 246.0], [351.929108, 42.0], [404.0961, 36.0], [404.158295, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 235.1572 Da; putative annotation: N/A; putative formula: C14H21NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_E7:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334947", "EXTRACTSCAN": "13408", "SCANS": "13408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9612000000-1d7127bf3e1e061b196e"}, "peaks": [[50.939602, 153.0], [57.331001, 190.0], [59.013199, 775.0], [60.453999, 153.0], [69.098099, 166.0], [71.013397, 999.0], [72.321701, 170.0], [72.993202, 196.0], [73.028999, 282.0], [85.029198, 320.0], [89.024399, 215.0], [101.024597, 943.0], [104.349098, 166.0], [113.0243, 432.0], [132.872894, 180.0], [160.280304, 183.0], [161.046097, 705.0], [182.572495, 202.0], [225.967804, 215.0], [230.249496, 228.0], [280.715607, 189.0], [351.7836, 238.0], [371.207489, 682.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 165.0429 Da; putative annotation: N/A; putative formula: C8H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334948", "EXTRACTSCAN": "13409", "SCANS": "13409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9800000000-6564838d0df4eb863358"}, "peaks": [[54.426998, 51.0], [57.033199, 116.0], [57.067402, 52.0], [57.395802, 50.0], [59.012501, 436.0], [68.996597, 67.0], [71.012497, 266.0], [72.991501, 101.0], [75.007301, 170.0], [85.028099, 520.0], [87.007401, 153.0], [89.022797, 128.0], [95.012497, 150.0], [99.007202, 302.0], [108.044296, 165.0], [113.023003, 476.0], [115.002098, 73.0], [129.018097, 74.0], [136.039307, 243.0], [164.034393, 999.0], [164.070602, 340.0], [175.0242, 83.0], [188.001495, 93.0], [340.067108, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 576.3211 Da; putative annotation: N/A; putative formula: C35H40N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8379:scan:309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334949", "EXTRACTSCAN": "13410", "SCANS": "13410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1911010180-26532ab3ac9913303272"}, "peaks": [[71.014198, 48.0], [73.027199, 22.0], [81.719902, 16.0], [83.014503, 44.0], [83.050301, 13.0], [85.033997, 17.0], [89.023697, 58.0], [99.008499, 38.0], [101.024902, 127.0], [109.036499, 13.0], [111.019203, 15.0], [113.024498, 82.0], [119.033798, 116.0], [125.023499, 37.0], [127.039703, 85.0], [131.034897, 98.0], [141.016495, 13.0], [143.0336, 56.0], [145.050903, 36.0], [159.029099, 52.0], [161.046005, 375.0], [168.037201, 18.0], [179.055893, 403.0], [215.380997, 14.0], [221.068604, 121.0], [229.167297, 21.0], [245.065308, 47.0], [263.076294, 56.0], [323.100311, 204.0], [324.089386, 13.0], [341.108185, 16.0], [369.206696, 23.0], [370.211395, 13.0], [427.076385, 20.0], [528.731384, 15.0], [547.294373, 182.0], [548.30072, 27.0], [691.336792, 31.0], [709.341309, 118.0], [710.366394, 56.0], [870.74408, 15.0], [871.302917, 16.0], [871.397705, 999.0], [871.49939, 43.0], [871.864624, 12.0], [872.050598, 15.0], [872.398682, 309.0], [873.365417, 13.0], [873.416626, 41.0], [917.414185, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclopenin (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-58:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334950", "EXTRACTSCAN": "13411", "SCANS": "13411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0690000000-1d0c27c2a08f8d61f633"}, "peaks": [[59.013599, 26.0], [92.0504, 12.0], [102.034897, 64.0], [112.985497, 14.0], [121.029297, 81.0], [146.024506, 15.0], [146.061005, 11.0], [149.071594, 37.0], [158.939102, 13.0], [159.056107, 863.0], [160.059494, 82.0], [173.924606, 10.0], [175.027206, 44.0], [175.050797, 97.0], [176.035599, 32.0], [177.066605, 431.0], [178.070206, 16.0], [187.0513, 17.0], [202.929092, 55.0], [203.046204, 76.0], [207.068802, 10.0], [208.076599, 99.0], [209.117706, 10.0], [222.092194, 176.0], [223.095795, 28.0], [235.064407, 15.0], [236.071503, 150.0], [236.996002, 11.0], [237.074203, 30.0], [238.9935, 16.0], [249.1035, 42.0], [250.086899, 387.0], [250.112106, 15.0], [251.090103, 51.0], [252.066101, 10.0], [258.99881, 12.0], [280.860809, 12.0], [293.092896, 999.0], [294.096313, 172.0], [295.107086, 45.0], [315.996002, 13.0], [325.966003, 17.0], [330.091309, 12.0], [334.083099, 104.0], [360.237915, 12.0], [361.260193, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308962 Tetrasaccharides (Hex-Hex-Hex-Hex) (delta mass: 34.2854 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S069:scan:4286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334951", "EXTRACTSCAN": "13412", "SCANS": "13412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0111029000-6dc2f739198a1982145e"}, "peaks": [[101.024902, 77.0], [113.024002, 104.0], [177.025101, 177.0], [179.055405, 234.0], [186.088104, 88.0], [221.061493, 142.0], [234.994797, 81.0], [270.062805, 272.0], [281.085907, 85.0], [282.010193, 81.0], [299.137512, 120.0], [310.034088, 93.0], [325.114288, 173.0], [328.016907, 87.0], [341.108093, 159.0], [375.092804, 84.0], [383.116608, 183.0], [411.082794, 88.0], [470.057709, 94.0], [485.044586, 159.0], [503.158691, 215.0], [533.014526, 89.0], [546.180176, 158.0], [547.169312, 102.0], [563.111328, 211.0], [567.034119, 86.0], [587.118713, 82.0], [587.178284, 87.0], [605.19281, 171.0], [611.086182, 124.0], [612.1604, 161.0], [618.132874, 216.0], [625.097717, 90.0], [626.052979, 97.0], [629.11969, 109.0], [630.15918, 180.0], [633.074524, 97.0], [637.012573, 78.0], [645.174316, 123.0], [647.895508, 86.0], [663.087219, 112.0], [664.858521, 75.0], [665.06488, 95.0], [665.1297, 94.0], [665.215576, 999.0], [666.216675, 369.0], [667.204102, 93.0], [672.987793, 81.0], [687.183472, 145.0], [698.063416, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 152.0109 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:10294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334952", "EXTRACTSCAN": "13413", "SCANS": "13413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2913000000-6e31a10f9ae40dce2e21"}, "peaks": [[52.586102, 55.0], [57.033901, 137.0], [57.280201, 63.0], [59.0131, 65.0], [66.112198, 68.0], [67.900497, 69.0], [84.029701, 61.0], [89.375702, 71.0], [89.999001, 60.0], [91.912498, 110.0], [91.914902, 96.0], [96.848099, 78.0], [98.346802, 71.0], [99.028, 76.0], [102.601601, 64.0], [109.029099, 163.0], [112.9851, 62.0], [121.029297, 326.0], [123.008698, 63.0], [125.024597, 195.0], [144.732605, 70.0], [149.060699, 159.0], [151.003296, 130.0], [153.621506, 81.0], [158.464798, 83.0], [165.055603, 737.0], [166.059097, 101.0], [169.014297, 202.0], [173.045303, 76.0], [173.453201, 70.0], [174.124298, 82.0], [179.071106, 999.0], [180.074707, 168.0], [199.133896, 705.0], [200.893799, 78.0], [228.038696, 69.0], [253.093002, 106.0], [266.554993, 72.0], [269.848206, 72.0], [271.724213, 71.0], [275.020691, 85.0], [281.798706, 93.0], [300.999908, 121.0], [301.035187, 406.0], [302.038391, 76.0], [329.139191, 872.0], [330.142914, 100.0], [353.275604, 104.0], [385.412811, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 67.9842 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:6985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334953", "EXTRACTSCAN": "13414", "SCANS": "13414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xu-0479000000-7fc898ca55379aea507b"}, "peaks": [[142.065506, 251.0], [143.055405, 302.0], [160.839706, 107.0], [225.109604, 95.0], [268.111908, 999.0], [312.10141, 966.0], [334.075592, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 223.5739 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000800:scan:2540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334954", "EXTRACTSCAN": "13415", "SCANS": "13415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3609000000-eb589ba841b713c83976"}, "peaks": [[59.012402, 185.0], [60.015701, 13.0], [71.012398, 66.0], [72.015602, 16.0], [87.007301, 11.0], [89.022903, 184.0], [90.026398, 47.0], [101.023003, 65.0], [102.026299, 19.0], [113.022797, 46.0], [114.026604, 22.0], [119.033501, 82.0], [120.037003, 34.0], [121.028, 28.0], [123.043602, 12.0], [131.0336, 14.0], [143.034103, 38.0], [144.037201, 29.0], [149.044693, 13.0], [161.044907, 56.0], [162.047806, 38.0], [179.055695, 229.0], [180.058701, 164.0], [181.059601, 20.0], [279.231995, 16.0], [280.22641, 26.0], [281.247803, 37.0], [310.238098, 10.0], [341.108185, 197.0], [342.111389, 999.0], [343.112701, 150.0], [402.176788, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 180.0644 Da; putative annotation: N/A; putative formula: C7H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:3744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334955", "EXTRACTSCAN": "13416", "SCANS": "13416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-9340000000-a345906edc2c36ae5cb1"}, "peaks": [[57.031502, 214.0], [59.011902, 749.0], [59.485699, 214.0], [71.011597, 999.0], [73.031898, 214.0], [89.0242, 999.0], [89.142197, 214.0], [101.023201, 214.0], [105.019897, 214.0], [113.023201, 250.0], [119.024902, 250.0], [143.040405, 214.0], [149.038605, 214.0], [179.056595, 214.0], [201.023102, 214.0], [217.004303, 500.0], [230.979294, 214.0], [269.1427, 214.0], [271.0737, 214.0], [282.981506, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 72.9965 Da; putative annotation: N/A; putative formula: C5H-1N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_19:scan:1844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334956", "EXTRACTSCAN": "13417", "SCANS": "13417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0960000000-bb13396bbe3aedbee731"}, "peaks": [[137.066498, 830.0], [166.037506, 65.0], [194.043106, 597.0], [194.047501, 558.0], [194.049698, 545.0], [195.053696, 396.0], [195.058197, 565.0], [210.076996, 500.0], [210.076996, 999.0], [210.0793, 480.0], [210.0793, 545.0], [210.452606, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 26.0882 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S2_W1:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334957", "EXTRACTSCAN": "13418", "SCANS": "13418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-0900000000-8d5167c6901c720a9889"}, "peaks": [[51.025002, 32.0], [69.001297, 25.0], [77.039803, 92.0], [80.027, 44.0], [81.035599, 14.0], [96.957901, 22.0], [105.035896, 77.0], [111.080002, 28.0], [123.0448, 989.0], [138.068497, 98.0], [151.039505, 999.0], [167.141602, 29.0], [179.107803, 66.0], [195.030502, 147.0], [195.139099, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyvalproic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-53_NEG:scan:1183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334958", "EXTRACTSCAN": "13419", "SCANS": "13419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-55234b36b93b2ba49837"}, "peaks": [[123.081596, 59.0], [141.092102, 999.0], [157.086594, 229.0], [159.103806, 10.0], [167.072098, 11.0], [185.082993, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 690.3989 Da; putative annotation: N/A; putative formula: C39H54N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334959", "EXTRACTSCAN": "13420", "SCANS": "13420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ar-9700011120-1f6b018326fe241d5935"}, "peaks": [[73.028099, 60.0], [83.013, 90.0], [85.028198, 154.0], [87.007896, 57.0], [89.023399, 381.0], [95.012802, 81.0], [101.023399, 281.0], [106.171501, 44.0], [113.023499, 564.0], [114.611702, 55.0], [119.0336, 68.0], [121.378098, 44.0], [125.023102, 63.0], [131.034103, 60.0], [142.026199, 93.0], [143.033798, 91.0], [161.044693, 131.0], [225.126694, 127.0], [351.333099, 46.0], [413.305786, 189.0], [539.333984, 81.0], [544.272888, 54.0], [557.347778, 135.0], [689.393921, 285.0], [707.400879, 200.0], [719.400513, 142.0], [869.461426, 577.0], [1031.288818, 55.0], [1031.512939, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 194.0621 Da; putative annotation: N/A; putative formula: C7H16O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Ac.mi._1-A,1_01_16824:scan:1166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334960", "EXTRACTSCAN": "13421", "SCANS": "13421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0960000000-3c6123e506ed65dad357"}, "peaks": [[48.5168, 48.0], [66.767303, 46.0], [68.373398, 86.0], [87.182602, 50.0], [101.043297, 94.0], [103.411903, 42.0], [106.157303, 54.0], [112.953697, 48.0], [125.324402, 44.0], [135.020203, 82.0], [146.683807, 42.0], [149.0224, 84.0], [151.101807, 70.0], [151.923401, 94.0], [159.154999, 44.0], [159.293106, 60.0], [161.056396, 68.0], [172.720901, 76.0], [179.031494, 82.0], [191.1185, 44.0], [191.309494, 103.0], [192.040894, 999.0], [192.982803, 60.0], [193.043701, 253.0], [193.103302, 70.0], [195.0401, 66.0], [200.122803, 54.0], [207.066299, 999.0], [209.076294, 123.0], [212.117294, 70.0], [212.735001, 68.0], [221.623703, 40.0], [229.130005, 60.0], [232.064606, 113.0], [249.225494, 52.0], [252.263901, 58.0], [261.881805, 74.0], [286.195099, 60.0], [287.186005, 60.0], [323.234802, 98.0], [368.843201, 44.0], [370.784912, 44.0], [400.21109, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 54.01 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:3_DEG_lignin_met:scan:448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334961", "EXTRACTSCAN": "13422", "SCANS": "13422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-3900000000-e856cd5249390ae51723"}, "peaks": [[50.233799, 12.0], [57.0336, 40.0], [59.0093, 25.0], [59.012798, 531.0], [71.012901, 83.0], [71.049202, 303.0], [73.028397, 30.0], [75.916, 10.0], [78.957802, 22.0], [81.0336, 48.0], [83.049202, 142.0], [85.028603, 22.0], [97.028297, 30.0], [97.064796, 46.0], [99.080399, 48.0], [111.007797, 14.0], [111.043999, 14.0], [115.039001, 829.0], [123.080803, 19.0], [125.0513, 16.0], [125.059799, 999.0], [125.0961, 280.0], [125.872002, 20.0], [127.039101, 86.0], [130.921707, 38.0], [132.916504, 23.0], [141.127701, 135.0], [141.867203, 20.0], [142.923096, 19.0], [143.050995, 16.0], [143.070404, 475.0], [143.106598, 28.0], [143.864502, 31.0], [151.039597, 17.0], [157.862106, 18.0], [158.893097, 18.0], [159.879898, 13.0], [161.874695, 17.0], [168.910599, 15.0], [169.049393, 71.0], [182.897598, 14.0], [186.874802, 37.0], [187.060699, 444.0], [187.075699, 16.0], [187.096603, 153.0], [187.133194, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381199-01_C25H38O4_(3aR,5E,7S,10E,14E,16aS)-2,7-Dihydroxy-3-[(2S)-1-hydroxy-2-propanyl]-6,10,14,16a-tetramethyl-4,7,8,9,12,13,16,16a-octahydrocyclopenta[15]annulen-1(3aH)-one (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_RA11_01_8261:scan:519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334962", "EXTRACTSCAN": "13423", "SCANS": "13423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0109300000-e6d47a242f33b34cac02"}, "peaks": [[135.044006, 11.0], [136.052002, 34.0], [137.061401, 155.0], [150.072906, 13.0], [353.250305, 223.0], [371.258392, 999.0], [401.270203, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gibberellin A79 (delta mass: 46.0151 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_GE3_01_8426:scan:341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334963", "EXTRACTSCAN": "13424", "SCANS": "13424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-0069000000-db277d835a15d4a0f01e"}, "peaks": [[107.950104, 31.0], [119.3041, 28.0], [174.982101, 76.0], [199.111298, 38.0], [215.132004, 58.0], [217.113998, 38.0], [227.137802, 25.0], [229.158096, 26.0], [239.141296, 186.0], [245.150894, 84.0], [255.151703, 44.0], [256.111298, 36.0], [257.156403, 618.0], [259.125793, 13.0], [261.104614, 66.0], [271.13089, 29.0], [273.155212, 37.0], [291.172394, 42.0], [301.144806, 115.0], [302.752594, 45.0], [303.124115, 441.0], [317.138214, 87.0], [335.156006, 92.0], [363.144897, 999.0], [363.902008, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 181.9815 Da; putative annotation: N/A; putative formula: C4H9O2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334964", "EXTRACTSCAN": "13425", "SCANS": "13425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900020000-6ec332bdb8939a4a067d"}, "peaks": [[59.013599, 36.0], [71.013901, 26.0], [89.024597, 66.0], [101.024597, 39.0], [112.985802, 999.0], [113.024902, 24.0], [143.035095, 11.0], [161.0457, 15.0], [179.056503, 106.0], [180.973297, 115.0], [221.066406, 48.0], [243.050003, 19.0], [311.036987, 11.0], [503.162689, 317.0], [525.146118, 42.0], [571.154297, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-2-carbohydrazide (delta mass: 399.1843 Da; putative annotation: N/A; putative formula: C16H34NO6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334965", "EXTRACTSCAN": "13426", "SCANS": "13426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0910000000-fd28f26fb91d09fc0897"}, "peaks": [[50.814899, 21.0], [59.0131, 22.0], [60.298801, 21.0], [68.042603, 25.0], [71.013199, 29.0], [71.647903, 25.0], [77.665901, 23.0], [87.925003, 39.0], [92.042702, 45.0], [93.430901, 25.0], [100.076897, 96.0], [103.917702, 63.0], [104.922203, 32.0], [116.059799, 999.0], [121.182098, 30.0], [126.041397, 40.0], [128.055893, 33.0], [130.0728, 367.0], [144.052994, 140.0], [151.766205, 24.0], [174.066605, 746.0], [175.070099, 35.0], [188.245697, 27.0], [199.992706, 52.0], [264.108704, 369.0], [269.716797, 27.0], [273.965912, 74.0], [355.055603, 43.0], [356.866394, 32.0], [420.937286, 30.0], [434.742615, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 504.1715 Da; putative annotation: N/A; putative formula: C30H25N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334966", "EXTRACTSCAN": "13427", "SCANS": "13427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-9500000000-74c4eb0120b6835a7090"}, "peaks": [[59.013599, 788.0], [65.885902, 170.0], [71.013901, 654.0], [72.992996, 749.0], [85.0299, 385.0], [103.004799, 286.0], [113.0252, 322.0], [169.677902, 161.0], [193.036194, 999.0], [275.70459, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1188.3574 Da; putative annotation: N/A; putative formula: C74H52N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1349.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334967", "EXTRACTSCAN": "13428", "SCANS": "13428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-4920000000-af367a648a05994ef725"}, "peaks": [[71.014099, 580.0], [73.029701, 223.0], [76.276199, 54.0], [83.014503, 67.0], [87.009201, 71.0], [89.025002, 349.0], [97.030296, 253.0], [99.009697, 54.0], [101.025299, 999.0], [113.026001, 433.0], [113.571404, 39.0], [116.389297, 44.0], [119.036003, 215.0], [121.406097, 44.0], [125.025101, 59.0], [143.035095, 183.0], [149.280807, 43.0], [158.798706, 49.0], [161.044403, 646.0], [179.054596, 240.0], [187.301895, 51.0], [221.065796, 709.0], [293.529388, 49.0], [334.713104, 48.0], [383.120605, 199.0], [402.296814, 47.0], [509.415405, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 152.0839 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334968", "EXTRACTSCAN": "13429", "SCANS": "13429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9813000000-729fb128a726af960391"}, "peaks": [[57.033501, 194.0], [59.012798, 596.0], [69.033501, 145.0], [71.012703, 258.0], [72.992104, 682.0], [73.028397, 503.0], [75.007698, 349.0], [83.012901, 157.0], [83.049004, 160.0], [85.028702, 350.0], [87.007698, 357.0], [87.044098, 176.0], [95.048798, 190.0], [97.028198, 377.0], [99.007698, 241.0], [99.043999, 260.0], [101.0233, 229.0], [109.028702, 154.0], [111.007401, 185.0], [111.044197, 224.0], [113.023399, 242.0], [113.0597, 176.0], [115.038696, 211.0], [121.064903, 150.0], [123.044098, 199.0], [123.080704, 144.0], [125.023399, 132.0], [125.059898, 256.0], [127.039101, 192.0], [137.059998, 236.0], [139.076096, 144.0], [141.053802, 135.0], [149.060501, 148.0], [151.038803, 137.0], [151.075607, 225.0], [153.054794, 154.0], [163.0755, 151.0], [165.054901, 133.0], [165.091202, 183.0], [167.070099, 142.0], [179.070602, 145.0], [181.085205, 135.0], [193.086304, 147.0], [195.065308, 141.0], [207.101593, 173.0], [219.727402, 419.0], [313.09201, 131.0], [327.107391, 139.0], [345.112091, 999.0], [345.154785, 926.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 254.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:3156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334969", "EXTRACTSCAN": "13430", "SCANS": "13430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-032j-9800100000-ce56b10e6d26c51f6478"}, "peaks": [[57.033298, 145.0], [59.012501, 613.0], [71.012497, 406.0], [72.991699, 281.0], [73.028099, 91.0], [74.023399, 999.0], [75.007401, 474.0], [79.955902, 76.0], [83.012398, 61.0], [85.028099, 854.0], [87.007401, 191.0], [89.023003, 147.0], [94.979401, 102.0], [95.012497, 181.0], [96.958702, 207.0], [99.007401, 221.0], [99.9244, 511.0], [100.925301, 62.0], [100.932999, 160.0], [101.023201, 91.0], [103.002502, 148.0], [110.034897, 59.0], [113.023102, 833.0], [115.002602, 61.0], [115.919403, 649.0], [116.9198, 60.0], [116.9272, 728.0], [117.017998, 81.0], [117.928101, 80.0], [129.018005, 77.0], [131.033997, 62.0], [132.904404, 62.0], [134.059998, 239.0], [142.943298, 92.0], [150.054901, 54.0], [153.041595, 96.0], [157.014099, 53.0], [162.022095, 58.0], [166.016998, 125.0], [175.024307, 133.0], [178.050293, 540.0], [179.054703, 61.0], [184.954102, 68.0], [193.034698, 246.0], [196.0466, 81.0], [210.956497, 87.0], [244.976303, 75.0], [253.181107, 57.0], [446.291687, 744.0], [447.294312, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 216.173 Da; putative annotation: N/A; putative formula: C12H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334970", "EXTRACTSCAN": "13431", "SCANS": "13431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-9230000000-32bef207a1b3095ee2f9"}, "peaks": [[57.033199, 111.0], [57.1115, 80.0], [59.012501, 414.0], [68.117104, 93.0], [71.012497, 241.0], [72.9244, 88.0], [75.007202, 151.0], [81.721802, 90.0], [85.028099, 426.0], [87.007202, 126.0], [95.012398, 162.0], [97.204102, 95.0], [99.007599, 201.0], [113.023201, 568.0], [215.164307, 999.0], [391.197998, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 555.1163 Da; putative annotation: N/A; putative formula: C15H33N5O9S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "896.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-4_Neg_high:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334971", "EXTRACTSCAN": "13432", "SCANS": "13432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0219000000-b74e4161df7ea6b53f0b"}, "peaks": [[101.023102, 71.0], [101.023598, 70.0], [113.023201, 66.0], [119.033203, 86.0], [119.033897, 101.0], [119.034599, 70.0], [161.043594, 66.0], [161.044693, 63.0], [178.289597, 59.0], [179.051102, 82.0], [179.052399, 185.0], [179.053696, 297.0], [179.054993, 335.0], [179.056305, 232.0], [179.057602, 122.0], [180.057205, 84.0], [180.058502, 91.0], [180.059799, 61.0], [237.085693, 123.0], [237.087708, 219.0], [237.0896, 299.0], [237.091599, 247.0], [237.093506, 146.0], [238.090195, 79.0], [238.092194, 114.0], [238.094193, 106.0], [238.0961, 66.0], [239.085297, 69.0], [239.087296, 60.0], [341.097107, 174.0], [341.100494, 480.0], [341.103912, 808.0], [341.1073, 999.0], [341.110596, 743.0], [341.114014, 422.0], [341.117401, 133.0], [342.100311, 106.0], [342.103699, 316.0], [342.107086, 538.0], [342.110504, 688.0], [342.113892, 527.0], [342.11731, 305.0], [342.120697, 99.0], [343.10791, 98.0], [343.111298, 142.0], [343.114685, 125.0], [343.118103, 76.0], [344.113098, 69.0], [344.116486, 64.0], [516.144104, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dimethoxyphenyl 6-O-pentopyranosylhexopyranoside (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-2-E238_IR002__063:scan:1758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334972", "EXTRACTSCAN": "13433", "SCANS": "13433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05d0-9210000000-40f04fcde87c8e68c633"}, "peaks": [[50.3255, 23.0], [58.0042, 33.0], [59.012199, 934.0], [60.469002, 22.0], [61.6698, 20.0], [62.155499, 23.0], [62.5425, 20.0], [65.6492, 19.0], [69.032799, 42.0], [71.012199, 999.0], [73.027802, 161.0], [74.050301, 21.0], [75.007103, 22.0], [80.9151, 821.0], [81.033096, 29.0], [82.9524, 266.0], [83.011902, 54.0], [85.027901, 154.0], [89.022697, 666.0], [97.027702, 130.0], [99.007004, 176.0], [100.300697, 24.0], [101.022697, 201.0], [104.191803, 27.0], [113.022903, 114.0], [115.037903, 40.0], [123.007301, 55.0], [125.022797, 627.0], [138.030502, 262.0], [142.389206, 24.0], [149.044296, 44.0], [153.054703, 43.0], [160.815598, 24.0], [233.065704, 171.0], [248.821396, 29.0], [293.087189, 347.0], [373.661194, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 424.1198 Da; putative annotation: N/A; putative formula: C21H28O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:4640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334973", "EXTRACTSCAN": "13434", "SCANS": "13434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-4940000000-216819481d14a6208227"}, "peaks": [[50.392399, 25.0], [51.882, 25.0], [52.864101, 22.0], [55.624401, 23.0], [57.067101, 26.0], [59.012001, 37.0], [69.531303, 23.0], [71.012299, 39.0], [73.027802, 47.0], [76.056396, 26.0], [93.032997, 439.0], [111.043602, 292.0], [137.023193, 136.0], [155.034302, 206.0], [173.044601, 999.0], [255.048599, 842.0], [370.458008, 32.0], [405.703796, 33.0], [407.823792, 35.0], [521.094482, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside (delta mass: 56.0257 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T3-3-E229_IR002__099:scan:1980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334974", "EXTRACTSCAN": "13435", "SCANS": "13435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9300000000-1139d10c99bd77a0fd82"}, "peaks": [[55.016998, 38.0], [57.032799, 50.0], [59.0121, 809.0], [61.986599, 179.0], [71.0121, 999.0], [73.027702, 261.0], [75.994301, 33.0], [80.915001, 67.0], [85.027802, 355.0], [87.007004, 43.0], [89.022797, 265.0], [90.564201, 34.0], [97.562302, 28.0], [99.007004, 55.0], [101.022797, 596.0], [113.022697, 267.0], [131.033707, 150.0], [141.302994, 38.0], [157.056198, 30.0], [161.045105, 62.0], [213.9711, 34.0], [236.529297, 35.0], [281.218414, 36.0], [287.612915, 34.0], [359.348602, 36.0], [385.18399, 42.0], [399.237091, 72.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 190.0473 Da; putative annotation: N/A; putative formula: C7H10O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334975", "EXTRACTSCAN": "13436", "SCANS": "13436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7t-0900000000-b2647ff72d46abc6c891"}, "peaks": [[59.012402, 56.0], [71.012604, 99.0], [73.027802, 20.0], [81.033203, 22.0], [83.012299, 22.0], [85.028297, 31.0], [87.007202, 56.0], [89.022797, 41.0], [91.7995, 50.0], [97.028, 20.0], [99.007202, 28.0], [101.022903, 42.0], [108.020302, 34.0], [109.028198, 22.0], [111.007301, 40.0], [114.054901, 20.0], [123.007401, 230.0], [123.043404, 35.0], [125.095901, 66.0], [125.994499, 27.0], [127.002197, 58.0], [130.086197, 25.0], [131.081207, 173.0], [136.987106, 25.0], [137.022995, 101.0], [137.994705, 27.0], [138.031006, 734.0], [139.002594, 47.0], [153.018204, 40.0], [153.054504, 643.0], [155.034195, 25.0], [165.018295, 35.0], [166.026001, 23.0], [166.997498, 83.0], [169.012802, 21.0], [173.102905, 80.0], [174.981506, 24.0], [181.013306, 21.0], [181.049896, 35.0], [181.0858, 134.0], [182.021103, 660.0], [197.044601, 999.0], [254.057495, 28.0], [269.082886, 22.0], [284.068207, 57.0], [299.091492, 32.0], [301.176697, 50.0], [343.1026, 49.0], [343.139587, 93.0], [343.196594, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 17.9655 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334976", "EXTRACTSCAN": "13437", "SCANS": "13437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g1-5910000000-ce393a433dc278d4e5fb"}, "peaks": [[56.9235, 78.0], [57.198299, 68.0], [59.012402, 424.0], [71.012398, 383.0], [72.991699, 430.0], [74.895103, 82.0], [85.028099, 109.0], [89.023003, 758.0], [91.802399, 103.0], [96.958504, 255.0], [99.661201, 80.0], [101.023003, 469.0], [102.292198, 88.0], [104.646004, 77.0], [110.974197, 281.0], [113.023102, 266.0], [119.033699, 356.0], [123.043602, 227.0], [125.023399, 90.0], [135.043594, 364.0], [151.038101, 112.0], [161.044601, 134.0], [179.034195, 686.0], [179.054306, 175.0], [197.0448, 999.0], [221.066299, 424.0], [225.672501, 81.0], [239.055603, 247.0], [323.097992, 192.0], [485.148804, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-2-ol (delta mass: 18.0097 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334977", "EXTRACTSCAN": "13438", "SCANS": "13438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qc-0900000000-b33d1577b1ecb892b2c3"}, "peaks": [[91.029198, 12.0], [92.0494, 171.0], [117.927597, 24.0], [118.028702, 153.0], [118.065102, 101.0], [118.991501, 12.0], [120.044296, 37.0], [134.034805, 11.0], [134.059998, 999.0], [135.018906, 16.0], [144.044403, 544.0], [162.018402, 24.0], [162.030106, 37.0], [162.055099, 520.0], [162.066406, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 156.0418 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RM_BESC-234-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run774:scan:2631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334978", "EXTRACTSCAN": "13439", "SCANS": "13439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900410000-5e0cbeabdc819994ece7"}, "peaks": [[71.013298, 57.0], [73.029099, 16.0], [81.034103, 21.0], [83.049896, 271.0], [85.029198, 16.0], [85.564301, 11.0], [92.0998, 11.0], [93.034401, 45.0], [100.119499, 10.0], [101.024399, 39.0], [109.029404, 299.0], [111.045097, 408.0], [113.024597, 46.0], [121.029404, 42.0], [123.045197, 481.0], [127.039803, 12.0], [129.055298, 26.0], [133.998199, 11.0], [137.024506, 165.0], [155.034897, 364.0], [161.045502, 194.0], [173.045303, 107.0], [199.629898, 10.0], [207.826904, 11.0], [221.060806, 11.0], [249.076004, 20.0], [273.098297, 28.0], [285.097687, 77.0], [293.065613, 37.0], [317.088104, 103.0], [423.129486, 999.0], [579.171021, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 426.3492 Da; putative annotation: N/A; putative formula: C29H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.405000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098483_n:scan:2455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334979", "EXTRACTSCAN": "13440", "SCANS": "13440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2i-9400100000-25481f8667cebd9ae2f0"}, "peaks": [[56.967701, 229.0], [57.152, 174.0], [59.012299, 744.0], [60.456902, 179.0], [61.6488, 219.0], [68.601402, 199.0], [71.0121, 657.0], [73.182602, 192.0], [74.238297, 193.0], [77.925301, 258.0], [85.027802, 408.0], [87.007004, 242.0], [89.023003, 570.0], [91.903603, 250.0], [96.959, 262.0], [101.023399, 296.0], [112.984001, 491.0], [113.022903, 446.0], [119.0336, 314.0], [161.417603, 250.0], [172.165802, 205.0], [177.740005, 214.0], [222.099701, 267.0], [307.10321, 240.0], [425.342285, 999.0], [540.620728, 232.0], [605.411987, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-tert-Butyl-2,4-dihydroxybenzophenone (delta mass: 8.9975 Da; putative annotation: N/A; putative formula: C13H18N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:3418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334980", "EXTRACTSCAN": "13441", "SCANS": "13441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-2890000000-1756dd03384cab346705"}, "peaks": [[60.375801, 69.0], [65.012802, 227.0], [65.459999, 77.0], [66.008102, 184.0], [73.0672, 96.0], [73.708702, 71.0], [106.039597, 999.0], [107.035599, 118.0], [107.0429, 168.0], [130.039597, 197.0], [131.034897, 143.0], [132.054596, 112.0], [145.050705, 89.0], [156.055099, 103.0], [159.066193, 104.0], [171.066498, 253.0], [172.062103, 151.0], [209.083099, 151.0], [210.077499, 211.0], [212.093597, 141.0], [213.089203, 229.0], [224.093903, 223.0], [236.095001, 179.0], [237.088806, 241.0], [238.994003, 108.0], [251.006302, 95.0], [251.105896, 529.0], [278.015289, 90.0], [278.119598, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.0528 Da; putative annotation: myo-Inositol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:5119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334981", "EXTRACTSCAN": "13442", "SCANS": "13442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmr-8901000000-006ed4a7393f28f7849c"}, "peaks": [[59.012901, 212.0], [59.013401, 223.0], [71.012604, 453.0], [71.013199, 779.0], [71.013702, 999.0], [71.014297, 748.0], [71.0149, 409.0], [72.992104, 216.0], [72.992699, 278.0], [72.993301, 255.0], [85.028603, 203.0], [85.029404, 274.0], [85.030098, 264.0], [85.030899, 183.0], [87.007797, 251.0], [87.008499, 322.0], [87.0093, 303.0], [87.010101, 205.0], [89.022598, 174.0], [89.023399, 410.0], [89.0242, 665.0], [89.024902, 670.0], [89.025703, 422.0], [89.026497, 190.0], [101.022102, 248.0], [101.023003, 524.0], [101.024002, 810.0], [101.025002, 792.0], [101.025902, 484.0], [101.026901, 198.0], [113.023201, 233.0], [113.024399, 285.0], [113.025497, 259.0], [119.033699, 191.0], [119.034897, 250.0], [119.036201, 233.0], [161.042694, 376.0], [161.044601, 631.0], [161.0466, 680.0], [161.048492, 425.0], [161.0504, 178.0], [179.052094, 473.0], [179.054398, 798.0], [179.056595, 920.0], [179.058899, 645.0], [179.061203, 343.0], [341.1026, 371.0], [341.108612, 524.0], [341.114502, 421.0], [341.120514, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 386.1213 Da; putative annotation: 2-[3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]acetic acid; putative formula: C17H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334982", "EXTRACTSCAN": "13443", "SCANS": "13443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg2-9700020000-e564271962f1bf0811e2"}, "peaks": [[55.905701, 36.0], [58.004601, 33.0], [59.009499, 51.0], [59.012501, 999.0], [59.464298, 35.0], [67.017601, 364.0], [68.996902, 240.0], [69.033203, 229.0], [69.156403, 121.0], [69.1605, 65.0], [71.012497, 703.0], [72.9916, 60.0], [73.028099, 290.0], [85.028099, 58.0], [89.023102, 863.0], [95.012497, 38.0], [95.049004, 441.0], [96.777199, 60.0], [99.0075, 413.0], [101.023003, 560.0], [111.007301, 339.0], [113.022903, 108.0], [121.028, 768.0], [121.064201, 34.0], [123.043602, 238.0], [125.022697, 74.0], [127.038498, 310.0], [131.0336, 256.0], [135.043701, 33.0], [139.002197, 172.0], [139.038498, 40.0], [143.033295, 33.0], [147.044098, 37.0], [149.044205, 847.0], [161.044296, 52.0], [165.054504, 153.0], [181.050293, 54.0], [191.054596, 251.0], [197.080795, 37.0], [221.065094, 39.0], [223.059799, 113.0], [233.066498, 37.0], [251.076294, 95.0], [293.087402, 73.0], [311.098114, 51.0], [371.148895, 44.0], [389.158508, 107.0], [503.140686, 528.0], [535.153381, 490.0], [535.225891, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 142.0239 Da; putative annotation: alpha-ketoadipic acid - 40.0 eV; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RZM_BESC-904-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run610:scan:4628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334983", "EXTRACTSCAN": "13444", "SCANS": "13444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9402000000-f102620bc5c90ed888f8"}, "peaks": [[50.092201, 15.0], [58.8283, 17.0], [59.013199, 999.0], [65.288696, 16.0], [69.0979, 17.0], [71.013298, 83.0], [72.992302, 21.0], [78.649597, 16.0], [89.0242, 122.0], [92.068703, 36.0], [96.400902, 16.0], [101.0243, 49.0], [102.022499, 17.0], [113.024101, 35.0], [119.035004, 19.0], [141.016907, 456.0], [179.055496, 28.0], [320.710785, 18.0], [335.597412, 20.0], [341.109009, 338.0], [343.043701, 19.0], [363.090302, 22.0], [423.112213, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 302.0786 Da; putative annotation: N/A; putative formula: C12H22N2O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096914_n:scan:656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334984", "EXTRACTSCAN": "13445", "SCANS": "13445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9881000000-b4af85721dcde9097c22"}, "peaks": [[51.9772, 88.0], [52.431801, 99.0], [54.5438, 89.0], [59.012299, 729.0], [59.5546, 99.0], [62.358398, 120.0], [71.0121, 489.0], [89.023102, 867.0], [100.8713, 126.0], [101.022903, 290.0], [113.022903, 236.0], [119.033401, 216.0], [136.182205, 133.0], [137.039398, 119.0], [153.054794, 205.0], [165.019104, 160.0], [179.032898, 205.0], [180.041504, 223.0], [181.049301, 124.0], [195.065506, 434.0], [225.076401, 231.0], [241.050095, 394.0], [256.075012, 640.0], [271.097595, 999.0], [289.07309, 161.0], [301.071411, 206.0], [331.118988, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 442.3469 Da; putative annotation: N/A; putative formula: C28H47N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:2324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334985", "EXTRACTSCAN": "13446", "SCANS": "13446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910016000-6e6281cb1f68f3d6fb97"}, "peaks": [[52.260101, 106.0], [59.0126, 187.0], [61.987202, 239.0], [69.359596, 242.0], [71.012497, 366.0], [81.3554, 110.0], [89.0233, 686.0], [101.023499, 234.0], [113.023399, 176.0], [119.033997, 242.0], [130.320404, 98.0], [143.034195, 168.0], [161.044998, 147.0], [174.739197, 104.0], [179.055801, 824.0], [225.061203, 217.0], [236.977097, 102.0], [473.232605, 182.0], [506.195892, 348.0], [621.270813, 533.0], [621.403809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 182.0583 Da; putative annotation: N/A; putative formula: C2H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF78_NEG:scan:646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334986", "EXTRACTSCAN": "13447", "SCANS": "13447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0900000000-579f67a9164c4df0e538"}, "peaks": [[119.049599, 96.0], [121.028397, 16.0], [134.060394, 272.0], [135.044403, 142.0], [163.039307, 290.0], [178.050095, 999.0], [181.049698, 873.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 372.2866 Da; putative annotation: N/A; putative formula: C18H32N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:12320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334987", "EXTRACTSCAN": "13448", "SCANS": "13448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mvr-9600000000-2cb1b1ccef72d8763038"}, "peaks": [[58.822601, 116.0], [59.013, 935.0], [61.987499, 278.0], [67.516197, 109.0], [71.0131, 992.0], [73.028801, 350.0], [73.9188, 125.0], [77.270302, 127.0], [83.0131, 147.0], [85.028801, 339.0], [85.729103, 138.0], [89.023903, 548.0], [101.024002, 999.0], [107.633904, 114.0], [113.0242, 459.0], [119.034798, 350.0], [125.023903, 189.0], [160.759094, 145.0], [161.0009, 138.0], [161.045105, 229.0], [169.014297, 363.0], [190.548904, 125.0], [206.852798, 133.0], [209.050797, 150.0], [215.862305, 135.0], [353.041107, 136.0], [359.741089, 160.0], [372.455292, 154.0], [505.337585, 222.0], [513.410828, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 274.178 Da; putative annotation: N/A; putative formula: C14H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:8125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334988", "EXTRACTSCAN": "13449", "SCANS": "13449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-6913000000-00134ff20674e99e595b"}, "peaks": [[59.013199, 484.0], [71.013397, 665.0], [73.028999, 287.0], [75.008301, 94.0], [76.345596, 69.0], [77.154503, 69.0], [79.946297, 72.0], [82.614197, 70.0], [82.870399, 72.0], [83.013496, 157.0], [83.316498, 77.0], [85.029099, 225.0], [89.0242, 451.0], [91.913902, 115.0], [93.621201, 69.0], [99.008698, 92.0], [101.0243, 787.0], [103.282097, 71.0], [106.056198, 74.0], [113.024498, 468.0], [119.034897, 174.0], [120.326599, 69.0], [125.024498, 131.0], [125.097099, 153.0], [129.018402, 72.0], [133.249298, 77.0], [135.969299, 77.0], [159.030304, 91.0], [159.323898, 79.0], [161.045593, 610.0], [165.055695, 171.0], [167.518799, 74.0], [169.014206, 225.0], [178.026901, 84.0], [187.097504, 144.0], [193.050797, 288.0], [195.066803, 167.0], [211.076401, 80.0], [243.124207, 122.0], [247.023697, 104.0], [251.018799, 158.0], [272.075012, 78.0], [313.807404, 93.0], [316.215393, 80.0], [341.065704, 78.0], [377.350403, 82.0], [380.797607, 86.0], [389.217407, 999.0], [390.221497, 201.0], [428.040588, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 214.1739 Da; putative annotation: N/A; putative formula: C13H26S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C8:scan:1021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334989", "EXTRACTSCAN": "13450", "SCANS": "13450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9403000000-22712473da77bbf3267e"}, "peaks": [[51.617298, 82.0], [54.572102, 79.0], [57.4842, 79.0], [59.013199, 481.0], [65.368599, 77.0], [67.642502, 73.0], [71.013199, 530.0], [73.028999, 252.0], [83.013397, 189.0], [85.029297, 283.0], [89.024498, 255.0], [91.915703, 84.0], [97.029503, 102.0], [99.008904, 107.0], [101.0243, 564.0], [113.024597, 234.0], [126.871803, 90.0], [128.186707, 81.0], [131.638596, 110.0], [161.046097, 331.0], [317.542908, 132.0], [373.223206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 108.094 Da; putative annotation: N/A; putative formula: C8H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334990", "EXTRACTSCAN": "13451", "SCANS": "13451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8950000000-b094d7e07c7b31252a27"}, "peaks": [[51.547798, 22.0], [55.017799, 32.0], [57.033401, 40.0], [59.009399, 22.0], [59.012798, 569.0], [63.7798, 24.0], [66.386299, 20.0], [71.012802, 366.0], [72.992302, 22.0], [73.028198, 113.0], [74.023499, 26.0], [83.048798, 41.0], [85.028397, 257.0], [87.007599, 84.0], [89.023399, 200.0], [97.028397, 66.0], [99.043999, 29.0], [101.0233, 422.0], [109.028397, 39.0], [110.946999, 21.0], [111.0438, 30.0], [113.023399, 52.0], [113.059898, 58.0], [115.039101, 89.0], [124.015297, 32.0], [125.023399, 97.0], [129.054703, 91.0], [131.033905, 202.0], [143.106796, 31.0], [145.049393, 100.0], [147.117096, 52.0], [151.430298, 23.0], [157.105301, 45.0], [161.045105, 37.0], [163.060303, 496.0], [173.9328, 30.0], [185.117294, 96.0], [201.097, 55.0], [247.117905, 32.0], [271.154602, 167.0], [289.107605, 98.0], [289.165894, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334991", "EXTRACTSCAN": "13452", "SCANS": "13452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9830700000-ad1336a58621393af430"}, "peaks": [[59.012699, 84.0], [71.012802, 194.0], [73.028603, 46.0], [84.360199, 17.0], [85.028397, 27.0], [87.007698, 57.0], [88.039299, 162.0], [89.016998, 20.0], [89.023399, 627.0], [89.042702, 44.0], [101.023399, 159.0], [102.478798, 13.0], [110.060303, 67.0], [111.063599, 42.0], [113.023499, 126.0], [117.703201, 12.0], [119.033897, 65.0], [126.465103, 13.0], [127.614304, 13.0], [128.034302, 93.0], [128.071106, 24.0], [129.037903, 30.0], [131.034195, 130.0], [143.034393, 42.0], [149.044907, 35.0], [160.060699, 20.0], [161.045303, 47.0], [164.817993, 13.0], [172.061005, 46.0], [173.064697, 45.0], [179.055496, 126.0], [191.055099, 24.0], [203.056702, 40.0], [209.066803, 14.0], [209.846603, 15.0], [221.066406, 195.0], [223.015396, 18.0], [232.082703, 18.0], [233.066101, 45.0], [233.088593, 18.0], [240.038406, 25.0], [251.074493, 23.0], [263.077606, 31.0], [295.024689, 24.0], [406.379608, 15.0], [413.130493, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 72.0876 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:7865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334992", "EXTRACTSCAN": "13453", "SCANS": "13453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-869255ef14c9a0daebb5"}, "peaks": [[59.012798, 78.0], [59.118999, 27.0], [62.081402, 24.0], [104.915199, 24.0], [107.901199, 26.0], [108.043999, 31.0], [123.043999, 47.0], [134.036102, 83.0], [149.060303, 189.0], [175.039597, 88.0], [177.018906, 66.0], [177.055298, 49.0], [178.026505, 162.0], [193.050095, 999.0], [203.070999, 61.0], [222.425995, 30.0], [235.060303, 28.0], [235.187805, 27.0], [247.061203, 89.0], [265.039795, 45.0], [265.071899, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 218.0951 Da; putative annotation: N/A; putative formula: C6H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E2:scan:786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334993", "EXTRACTSCAN": "13454", "SCANS": "13454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9700000000-0edcfe5d6e312181bede"}, "peaks": [[59.013199, 317.0], [71.013298, 994.0], [73.028999, 472.0], [73.8209, 40.0], [83.013702, 156.0], [85.029099, 588.0], [95.013901, 93.0], [97.029198, 44.0], [99.008797, 208.0], [101.0243, 999.0], [113.024399, 463.0], [143.035507, 55.0], [159.030807, 146.0], [161.045593, 634.0], [273.270905, 46.0], [286.002106, 44.0], [359.139008, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 358.272 Da; putative annotation: N/A; putative formula: C20H38O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:3958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334994", "EXTRACTSCAN": "13455", "SCANS": "13455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7912000000-010753b8b8f3ff184d1e"}, "peaks": [[56.559299, 74.0], [59.0131, 461.0], [71.013199, 440.0], [71.176598, 86.0], [73.0289, 259.0], [78.374901, 224.0], [78.380096, 214.0], [83.013, 106.0], [85.028999, 387.0], [95.013298, 135.0], [101.0242, 869.0], [113.0242, 654.0], [126.963402, 85.0], [138.960602, 99.0], [140.864197, 81.0], [161.045502, 999.0], [171.102997, 109.0], [206.309204, 89.0], [237.224106, 113.0], [247.712708, 100.0], [263.571411, 97.0], [278.886108, 112.0], [313.497711, 539.0], [313.560394, 183.0], [473.308685, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 350.2455 Da; putative annotation: N/A; putative formula: C21H34O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:12326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334995", "EXTRACTSCAN": "13456", "SCANS": "13456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9721100000-445bad4a1795450fefc1"}, "peaks": [[52.246101, 50.0], [59.013199, 813.0], [61.987701, 76.0], [62.643299, 56.0], [63.079601, 50.0], [71.013298, 971.0], [71.533401, 54.0], [73.028999, 292.0], [77.0373, 54.0], [82.308296, 59.0], [83.013298, 69.0], [85.028999, 283.0], [89.024002, 744.0], [91.914597, 64.0], [95.013496, 110.0], [99.008499, 136.0], [101.0242, 999.0], [104.177902, 55.0], [112.985497, 74.0], [113.0243, 612.0], [119.034897, 292.0], [129.020004, 90.0], [131.311005, 60.0], [135.151901, 62.0], [138.651505, 60.0], [139.900208, 57.0], [143.035202, 94.0], [146.938705, 124.0], [159.029999, 114.0], [161.045395, 308.0], [164.145294, 55.0], [174.955704, 85.0], [179.056305, 79.0], [180.173294, 60.0], [190.929001, 107.0], [201.173096, 61.0], [235.169907, 92.0], [249.563797, 77.0], [253.092804, 219.0], [254.003906, 58.0], [275.201599, 142.0], [291.196991, 84.0], [293.212311, 558.0], [321.243286, 464.0], [322.24649, 102.0], [323.869995, 67.0], [429.097809, 66.0], [483.296204, 527.0], [484.299286, 146.0], [485.311005, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 208.0731 Da; putative annotation: N/A; putative formula: C11H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334996", "EXTRACTSCAN": "13457", "SCANS": "13457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-e03657c386d8445ffeec"}, "peaks": [[59.012299, 24.0], [67.017303, 17.0], [71.012398, 26.0], [73.027901, 12.0], [85.028, 38.0], [87.007401, 62.0], [89.023003, 11.0], [91.801598, 12.0], [93.033203, 164.0], [101.022903, 21.0], [111.0438, 33.0], [113.023102, 11.0], [123.0438, 16.0], [129.0177, 11.0], [133.028107, 32.0], [134.035904, 50.0], [135.043793, 132.0], [145.028397, 36.0], [149.059601, 44.0], [153.018295, 11.0], [160.015793, 13.0], [161.0233, 258.0], [163.0383, 12.0], [173.044403, 65.0], [175.039398, 25.0], [178.026199, 14.0], [179.034103, 18.0], [189.016907, 11.0], [191.055298, 999.0], [192.058304, 11.0], [201.016098, 20.0], [202.995407, 44.0], [219.027496, 26.0], [339.071503, 12.0], [399.131195, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 68.0253 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:1839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334997", "EXTRACTSCAN": "13458", "SCANS": "13458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-9600000000-5825f307bd9d312f4ad2"}, "peaks": [[58.257801, 149.0], [59.012501, 786.0], [61.9869, 200.0], [71.012497, 999.0], [72.734901, 154.0], [73.028, 285.0], [83.012299, 200.0], [85.027702, 435.0], [96.3452, 176.0], [99.007202, 309.0], [101.023102, 574.0], [113.023201, 227.0], [121.657204, 160.0], [134.664307, 167.0], [154.389603, 153.0], [165.166901, 167.0], [193.070908, 996.0], [197.699905, 163.0], [212.174698, 149.0], [213.075394, 173.0], [300.39621, 180.0], [319.183502, 165.0], [503.412506, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 62.0367 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:10327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334998", "EXTRACTSCAN": "13459", "SCANS": "13459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-9667000000-bea7efbfdd820b8a1c07"}, "peaks": [[52.288399, 20.0], [57.033901, 32.0], [58.340302, 22.0], [61.986198, 50.0], [61.987701, 748.0], [62.1064, 23.0], [70.602303, 26.0], [75.510399, 27.0], [83.049797, 514.0], [85.911102, 31.0], [91.926399, 26.0], [109.029404, 111.0], [121.029404, 485.0], [137.024307, 84.0], [147.044998, 90.0], [147.327606, 30.0], [161.060303, 67.0], [168.501694, 29.0], [174.9561, 39.0], [179.071396, 232.0], [205.0867, 771.0], [205.095795, 54.0], [206.090195, 81.0], [214.746201, 33.0], [237.113693, 56.0], [255.552795, 34.0], [327.123688, 999.0], [328.127502, 85.0], [341.496185, 30.0], [374.135193, 36.0], [389.160492, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 320.184 Da; putative annotation: N/A; putative formula: C18H29N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ1_neg_1:scan:1987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017334999", "EXTRACTSCAN": "13460", "SCANS": "13460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-7921200000-8617f19970c4d411d0af"}, "peaks": [[59.013, 630.0], [60.0103, 141.0], [71.013, 649.0], [85.028999, 187.0], [87.743103, 148.0], [89.023399, 371.0], [101.023598, 999.0], [113.023598, 337.0], [113.745003, 173.0], [119.034302, 380.0], [161.044998, 206.0], [165.269699, 155.0], [176.354706, 152.0], [197.249207, 158.0], [224.876099, 379.0], [291.183014, 463.0], [346.832611, 184.0], [382.297394, 184.0], [453.235199, 821.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 478.073 Da; putative annotation: N/A; putative formula: C18H18N6O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_48_st2a_FR_3h_5ul_ddms2:scan:3470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335000", "EXTRACTSCAN": "13461", "SCANS": "13461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1950000000-d42094f8301c3a2318d4"}, "peaks": [[71.012604, 230.0], [93.033302, 33.0], [115.002403, 147.0], [121.028198, 288.0], [132.020493, 12.0], [133.013, 25.0], [135.0439, 18.0], [147.044006, 32.0], [149.023193, 614.0], [152.0103, 11.0], [163.038895, 21.0], [164.046707, 449.0], [165.018204, 11.0], [179.070297, 45.0], [193.013199, 47.0], [208.036697, 93.0], [223.060303, 999.0], [245.042694, 13.0], [317.063599, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 119.9789 Da; putative annotation: N/A; putative formula: C5N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:1458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335001", "EXTRACTSCAN": "13462", "SCANS": "13462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3290000000-c9e7be91fb29c8cd2322"}, "peaks": [[78.958801, 111.0], [96.957603, 31.0], [96.970802, 278.0], [168.988297, 55.0], [198.9207, 119.0], [199.000397, 89.0], [259.025208, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 278.1 Da; putative annotation: N/A; putative formula: C11H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:1974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335002", "EXTRACTSCAN": "13463", "SCANS": "13463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-6900000000-deac1de80515780dda56"}, "peaks": [[55.017601, 22.0], [57.033298, 18.0], [58.0047, 88.0], [59.009499, 23.0], [59.012501, 522.0], [69.033203, 31.0], [69.203499, 29.0], [71.009399, 11.0], [71.012497, 623.0], [71.016403, 27.0], [72.952797, 14.0], [72.991798, 27.0], [73.028099, 146.0], [81.033203, 77.0], [83.012497, 53.0], [85.028198, 395.0], [85.033401, 17.0], [87.007401, 31.0], [89.023003, 198.0], [92.353996, 13.0], [95.012703, 30.0], [97.028198, 128.0], [99.007301, 21.0], [99.044098, 24.0], [99.924896, 15.0], [101.023003, 148.0], [103.038803, 36.0], [113.0149, 23.0], [113.023201, 740.0], [113.031303, 23.0], [115.038902, 55.0], [116.927399, 25.0], [119.033798, 30.0], [125.0233, 90.0], [133.0495, 233.0], [142.026093, 128.0], [143.033997, 999.0], [145.050095, 22.0], [157.049698, 282.0], [161.044495, 94.0], [175.060501, 189.0], [190.848404, 15.0], [193.071106, 589.0], [211.416901, 14.0], [351.129791, 46.0], [383.156403, 39.0], [429.07309, 17.0], [429.161499, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 588.1903 Da; putative annotation: N/A; putative formula: C28H28N8O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335003", "EXTRACTSCAN": "13464", "SCANS": "13464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9800110100-c5d6e22c029da8e67a6b"}, "peaks": [[51.479198, 11.0], [58.004799, 16.0], [59.012501, 283.0], [62.133202, 25.0], [64.0215, 11.0], [68.639603, 14.0], [68.894501, 19.0], [68.897797, 24.0], [69.033096, 55.0], [71.012497, 770.0], [72.991798, 28.0], [73.028099, 238.0], [80.139702, 12.0], [81.033203, 51.0], [83.012497, 132.0], [85.028099, 95.0], [87.0075, 65.0], [89.023102, 303.0], [89.028503, 24.0], [95.012497, 54.0], [97.028198, 261.0], [101.018303, 14.0], [101.023102, 510.0], [113.023201, 226.0], [115.038803, 37.0], [116.927399, 13.0], [118.495003, 12.0], [119.0336, 99.0], [124.477898, 12.0], [125.023102, 59.0], [131.034607, 16.0], [143.033798, 169.0], [161.025208, 17.0], [161.044601, 999.0], [179.055405, 182.0], [187.0616, 16.0], [337.114288, 28.0], [342.694794, 14.0], [365.109589, 15.0], [439.145111, 257.0], [449.072906, 12.0], [481.154205, 50.0], [499.164612, 98.0], [559.187927, 417.0], [570.133606, 17.0], [601.195679, 42.0], [643.211609, 55.0], [661.221619, 68.0], [721.240417, 257.0], [767.238586, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 219.05 Da; putative annotation: N/A; putative formula: C7H13N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC01:scan:14032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335004", "EXTRACTSCAN": "13465", "SCANS": "13465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0209000000-d50068924efad6842483"}, "peaks": [[144.3396, 74.0], [150.049606, 605.0], [270.389099, 74.0], [341.105286, 500.0], [341.111206, 546.0], [341.117096, 539.0], [342.115601, 999.0], [342.209686, 195.0], [358.977295, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 404.1836 Da; putative annotation: N/A; putative formula: C22H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C11:scan:884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335005", "EXTRACTSCAN": "13466", "SCANS": "13466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9400210000-19d9c387ecd7f3271dd4"}, "peaks": [[51.741901, 59.0], [52.213902, 63.0], [56.757599, 67.0], [59.013199, 999.0], [64.579903, 65.0], [69.807198, 73.0], [71.013397, 535.0], [73.028999, 109.0], [83.013397, 111.0], [84.965599, 74.0], [85.029198, 293.0], [89.024101, 446.0], [99.008698, 125.0], [101.0242, 634.0], [104.234497, 82.0], [113.024803, 200.0], [121.041298, 84.0], [181.050797, 291.0], [195.066895, 241.0], [406.164703, 177.0], [421.186615, 731.0], [514.232422, 90.0], [546.450684, 105.0], [583.238281, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB18:scan:672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335006", "EXTRACTSCAN": "13467", "SCANS": "13467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-9b1b30f8eed32eae474f"}, "peaks": [[55.019001, 49.0], [59.014599, 254.0], [71.014297, 111.0], [72.993301, 113.0], [73.031403, 38.0], [75.0084, 999.0], [80.917397, 40.0], [87.006798, 41.0], [89.0242, 21.0], [105.022003, 102.0], [117.018799, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 764.3988 Da; putative annotation: N/A; putative formula: C54H48N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:1693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335007", "EXTRACTSCAN": "13468", "SCANS": "13468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9800000000-d9f891397867499442df"}, "peaks": [[54.109001, 37.0], [59.012402, 999.0], [64.865501, 36.0], [71.012497, 601.0], [73.028, 142.0], [85.028397, 135.0], [87.007599, 83.0], [87.043602, 41.0], [89.023003, 957.0], [91.867104, 83.0], [101.023102, 900.0], [103.038597, 109.0], [107.940102, 37.0], [112.985001, 53.0], [113.023201, 511.0], [115.038696, 112.0], [119.0336, 482.0], [119.6502, 40.0], [131.033997, 142.0], [143.033798, 273.0], [161.045197, 57.0], [163.060699, 223.0], [179.055801, 56.0], [189.190704, 43.0], [205.071396, 184.0], [238.917694, 55.0], [320.915009, 57.0], [366.150513, 45.0], [579.569214, 45.0], [898.579285, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 254.2259 Da; putative annotation: N/A; putative formula: C16H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:1593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335008", "EXTRACTSCAN": "13469", "SCANS": "13469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-9470680000-c895966b46bd7d26a4ff"}, "peaks": [[51.742199, 23.0], [59.012402, 311.0], [61.550098, 22.0], [71.012398, 243.0], [73.027901, 86.0], [78.957397, 32.0], [83.012604, 69.0], [85.028, 102.0], [87.007103, 24.0], [89.023003, 137.0], [97.0289, 34.0], [99.007301, 37.0], [101.022903, 340.0], [113.023102, 101.0], [119.033401, 36.0], [125.023102, 54.0], [221.065994, 144.0], [245.599503, 29.0], [249.062698, 66.0], [253.217194, 58.0], [271.228088, 610.0], [313.239807, 39.0], [433.281311, 792.0], [519.421509, 30.0], [595.33429, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 344.1838 Da; putative annotation: N/A; putative formula: C20H29N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:19266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335009", "EXTRACTSCAN": "13470", "SCANS": "13470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-2920100000-757523ebe2a2bbc2b915"}, "peaks": [[71.012497, 304.0], [72.991699, 102.0], [73.028099, 128.0], [85.028, 89.0], [87.007401, 56.0], [89.023102, 390.0], [93.143204, 66.0], [101.023003, 661.0], [102.026497, 70.0], [103.038902, 222.0], [113.022903, 93.0], [113.702301, 51.0], [119.033798, 190.0], [122.201103, 47.0], [129.974899, 68.0], [131.033707, 159.0], [138.928497, 85.0], [143.033905, 192.0], [145.050095, 81.0], [146.960495, 184.0], [163.060303, 999.0], [164.063293, 59.0], [166.923294, 354.0], [174.9552, 735.0], [179.055603, 78.0], [191.945908, 131.0], [205.070999, 338.0], [206.075302, 55.0], [232.229599, 70.0], [234.910095, 79.0], [235.971802, 211.0], [265.092102, 114.0], [271.546509, 63.0], [295.552185, 61.0], [302.898804, 130.0], [303.32309, 59.0], [304.914307, 179.0], [461.240387, 750.0], [462.242401, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of QUINIC ACID (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335010", "EXTRACTSCAN": "13471", "SCANS": "13471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-9430000000-dc057e55de45d1dac40d"}, "peaks": [[54.1525, 12.0], [55.050598, 13.0], [57.0331, 15.0], [59.009701, 27.0], [59.012402, 292.0], [60.0975, 13.0], [61.987, 20.0], [71.012398, 149.0], [72.8731, 14.0], [72.9916, 45.0], [73.028, 27.0], [75.002998, 35.0], [75.007301, 999.0], [75.011803, 16.0], [76.010498, 17.0], [76.657097, 14.0], [83.012497, 16.0], [84.721901, 15.0], [85.028, 181.0], [87.002296, 32.0], [87.007301, 450.0], [89.022903, 137.0], [93.033401, 50.0], [95.011902, 22.0], [101.023102, 110.0], [111.043297, 19.0], [113.023102, 54.0], [119.0336, 28.0], [127.038696, 31.0], [129.018204, 85.0], [131.561996, 16.0], [135.028793, 31.0], [168.026505, 61.0], [179.055496, 20.0], [191.037598, 30.0], [191.055298, 876.0], [192.058304, 68.0], [201.260193, 18.0], [202.124298, 17.0], [237.061295, 968.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Argaminolic  A (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:4632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335011", "EXTRACTSCAN": "13472", "SCANS": "13472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-1930000000-4addd70421c36e334b98"}, "peaks": [[69.034103, 320.0], [107.037697, 625.0], [108.045601, 217.0], [148.076797, 70.0], [150.092499, 60.0], [176.071701, 999.0], [194.081299, 19.0], [220.061493, 603.0], [238.071899, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep3:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335012", "EXTRACTSCAN": "13473", "SCANS": "13473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-8976000000-e37ef1bdaf2a41d5a071"}, "peaks": [[53.951302, 82.0], [54.2957, 87.0], [54.888199, 90.0], [56.6105, 98.0], [59.0126, 296.0], [60.490002, 93.0], [60.57, 84.0], [71.012604, 244.0], [73.028297, 116.0], [85.028297, 192.0], [89.023201, 421.0], [101.023201, 566.0], [104.236397, 93.0], [113.023201, 163.0], [119.033897, 131.0], [124.0336, 96.0], [127.655098, 103.0], [133.623795, 88.0], [139.342896, 87.0], [161.0448, 190.0], [182.201294, 102.0], [187.821198, 91.0], [193.071594, 96.0], [210.939697, 94.0], [216.828995, 956.0], [216.842499, 520.0], [301.707001, 152.0], [325.114288, 999.0], [325.990997, 125.0], [371.3125, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-3-(4-Acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid (delta mass: 354.2041 Da; putative annotation: N/A; putative formula: C19H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_GA11_01_8208:scan:401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335013", "EXTRACTSCAN": "13474", "SCANS": "13474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7c-0093000000-6f9bb0d7fe5d6c35e8b9"}, "peaks": [[85.028603, 20.0], [87.045799, 12.0], [87.606903, 12.0], [97.062698, 19.0], [115.044998, 13.0], [128.080002, 20.0], [146.171402, 12.0], [157.1035, 11.0], [168.758102, 11.0], [177.123901, 28.0], [179.543793, 13.0], [187.514801, 11.0], [188.119904, 10.0], [193.161102, 115.0], [231.176804, 394.0], [233.160904, 16.0], [237.150299, 999.0], [237.852493, 11.0], [249.184097, 318.0], [269.176086, 10.0], [275.162994, 10.0], [283.204803, 13.0], [291.198608, 27.0], [293.176788, 548.0], [297.174011, 10.0], [311.200104, 15.0], [353.199707, 828.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[2-(6,7-Dihydroxy-1,2,4a-trimethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-oxirane]-1-yl)ethyl]-2-hydroxy-2H-furan-5-one (delta mass: 366.2056 Da; putative annotation: N/A; putative formula: C21H26N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8220:scan:390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335014", "EXTRACTSCAN": "13475", "SCANS": "13475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0029000000-c09315f05006aa0145d9"}, "peaks": [[187.115799, 11.0], [229.158005, 14.0], [245.187897, 32.0], [247.205002, 20.0], [263.206696, 11.0], [273.183685, 27.0], [275.201385, 39.0], [288.169189, 14.0], [291.19751, 117.0], [293.209198, 12.0], [303.199097, 35.0], [321.207703, 56.0], [365.198303, 999.0], [366.202515, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine (delta mass: 266.2603 Da; putative annotation: N/A; putative formula: C18H34O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1076.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:8553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335015", "EXTRACTSCAN": "13476", "SCANS": "13476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2493200000-0b5d692b9ee9e48ca154"}, "peaks": [[78.953796, 22.0], [78.958298, 243.0], [86.139702, 12.0], [87.280602, 13.0], [96.968597, 29.0], [152.981796, 31.0], [152.995193, 521.0], [274.428802, 17.0], [281.247009, 28.0], [283.264099, 999.0], [283.292908, 12.0], [302.055603, 17.0], [305.049011, 50.0], [305.247803, 19.0], [331.264496, 267.0], [407.432404, 16.0], [419.2565, 190.0], [437.268402, 119.0], [834.875305, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 148.0728 Da; putative annotation: N/A; putative formula: C6H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335016", "EXTRACTSCAN": "13477", "SCANS": "13477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1904000000-1367a27b999e17cfe773"}, "peaks": [[63.023399, 88.0], [65.002701, 111.0], [71.013397, 17.0], [81.033997, 28.0], [83.013496, 95.0], [83.049797, 53.0], [93.0345, 10.0], [107.013901, 235.0], [109.029503, 245.0], [111.045197, 55.0], [125.024399, 25.0], [129.056, 10.0], [137.024399, 442.0], [151.003693, 562.0], [155.035202, 46.0], [163.003799, 13.0], [165.019104, 41.0], [169.014404, 25.0], [178.998703, 156.0], [192.006607, 16.0], [193.014801, 12.0], [227.035599, 12.0], [271.024902, 38.0], [317.030212, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Arg (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:3115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335017", "EXTRACTSCAN": "13478", "SCANS": "13478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0930000000-54941898e0b19eb320da"}, "peaks": [[73.040199, 75.0], [78.957603, 155.0], [114.026199, 233.0], [131.082199, 999.0], [131.089996, 100.0], [144.116592, 498.0], [154.051193, 217.0], [169.108505, 227.0], [173.104095, 287.0], [188.104507, 718.0], [218.121094, 129.0], [230.129898, 596.0], [243.107803, 204.0], [260.126495, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dimethoxybenzoic acid (delta mass: 82.0193 Da; putative annotation: N/A; putative formula: C8H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335018", "EXTRACTSCAN": "13479", "SCANS": "13479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-0920000000-1c7c10d8b42cbdcba9e4"}, "peaks": [[59.013802, 120.0], [79.956902, 18.0], [80.964699, 42.0], [81.953003, 64.0], [93.034599, 17.0], [109.028603, 86.0], [109.065102, 50.0], [119.049698, 63.0], [121.028297, 60.0], [122.035202, 18.0], [124.026604, 20.0], [135.045898, 131.0], [137.060806, 490.0], [138.062393, 12.0], [139.066406, 108.0], [181.050095, 999.0], [181.099197, 24.0], [182.054504, 12.0], [183.055603, 287.0], [263.004608, 656.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 674.3527 Da; putative annotation: N/A; putative formula: C34H50N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.409000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H2_129_127:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335019", "EXTRACTSCAN": "13480", "SCANS": "13480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9710000010-4396be67c0b4dd10e050"}, "peaks": [[59.013, 999.0], [71.013298, 500.0], [74.886101, 108.0], [85.029099, 167.0], [89.024101, 787.0], [92.828201, 115.0], [101.0242, 719.0], [113.024597, 347.0], [119.034897, 354.0], [121.716499, 112.0], [125.0243, 153.0], [143.035004, 171.0], [161.044601, 152.0], [174.225494, 104.0], [179.056, 246.0], [221.066895, 320.0], [229.520401, 111.0], [285.591309, 122.0], [411.488708, 116.0], [575.641907, 133.0], [613.976074, 123.0], [833.397522, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 535.2996 Da; putative annotation: N/A; putative formula: C25H45NO11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H2_129_127:scan:1871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335020", "EXTRACTSCAN": "13481", "SCANS": "13481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9400000000-cd917036ac9c4611c50c"}, "peaks": [[51.514198, 223.0], [53.3592, 192.0], [53.6353, 200.0], [56.712002, 224.0], [59.0131, 999.0], [60.2281, 177.0], [60.402599, 233.0], [60.7509, 193.0], [63.817799, 194.0], [71.013298, 900.0], [77.599197, 240.0], [85.029099, 276.0], [89.024002, 772.0], [90.527397, 211.0], [101.0243, 610.0], [106.982101, 247.0], [119.035301, 326.0], [119.0746, 239.0], [125.517601, 211.0], [136.813705, 241.0], [179.054993, 309.0], [193.585602, 242.0], [193.952896, 320.0], [349.14151, 251.0], [671.349487, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 681.5951 Da; putative annotation: N/A; putative formula: C47H75N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.651000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:5526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335021", "EXTRACTSCAN": "13482", "SCANS": "13482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9510300010-b08cb8776f10823f90fe"}, "peaks": [[50.255901, 186.0], [59.014198, 709.0], [59.200401, 178.0], [71.014198, 468.0], [78.435303, 191.0], [79.034798, 208.0], [89.025002, 815.0], [101.024696, 244.0], [107.676697, 183.0], [112.986603, 617.0], [119.035698, 186.0], [140.493607, 186.0], [179.056305, 202.0], [180.975403, 188.0], [203.536606, 173.0], [281.245789, 251.0], [316.947998, 181.0], [410.364594, 999.0], [724.419983, 257.0], [814.64801, 534.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 385.1314 Da; putative annotation: N/A; putative formula: C24H19NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "726.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:4821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335022", "EXTRACTSCAN": "13483", "SCANS": "13483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-4915005000-3c779224074258c99e73"}, "peaks": [[51.884499, 44.0], [52.0173, 38.0], [61.092701, 42.0], [66.7005, 44.0], [71.013199, 129.0], [75.251503, 37.0], [81.664803, 47.0], [87.008301, 111.0], [89.024101, 409.0], [101.024101, 331.0], [113.023903, 136.0], [119.034599, 92.0], [125.023697, 48.0], [131.034393, 43.0], [142.688705, 40.0], [143.034393, 103.0], [152.298096, 42.0], [161.044998, 103.0], [162.048294, 49.0], [173.457108, 126.0], [179.055603, 440.0], [180.058807, 148.0], [203.055603, 53.0], [221.066101, 97.0], [222.069199, 69.0], [285.587189, 48.0], [290.818787, 45.0], [300.243713, 44.0], [316.553009, 54.0], [341.107513, 76.0], [342.110901, 52.0], [383.11911, 382.0], [384.122803, 525.0], [665.216919, 80.0], [666.217896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 512.977 Da; putative annotation: N/A; putative formula: C22H16NO4P5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-4_Neg_high:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335023", "EXTRACTSCAN": "13484", "SCANS": "13484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0509210000-4494107e7c10ef1c3122"}, "peaks": [[101.022499, 47.0], [101.023102, 72.0], [101.023598, 75.0], [101.024101, 48.0], [113.022499, 68.0], [113.023201, 93.0], [113.023804, 77.0], [119.032501, 50.0], [119.033203, 81.0], [119.033897, 94.0], [119.034599, 67.0], [143.033798, 54.0], [161.043594, 54.0], [161.044693, 55.0], [169.982498, 52.0], [169.983704, 88.0], [169.984894, 106.0], [169.986099, 76.0], [178.285797, 56.0], [178.287094, 55.0], [179.051102, 59.0], [179.052399, 142.0], [179.053696, 233.0], [179.054993, 272.0], [179.056305, 193.0], [179.057602, 102.0], [341.097107, 160.0], [341.100494, 464.0], [341.103912, 789.0], [341.1073, 999.0], [341.110596, 758.0], [341.114014, 438.0], [341.117401, 141.0], [342.103699, 71.0], [342.107086, 121.0], [342.110504, 149.0], [342.113892, 108.0], [342.11731, 59.0], [455.036987, 56.0], [473.991608, 53.0], [473.997101, 141.0], [474.002686, 235.0], [474.008209, 277.0], [474.013702, 197.0], [474.019287, 106.0], [571.964111, 103.0], [571.971375, 166.0], [571.978821, 182.0], [571.986084, 125.0], [571.99353, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 250.0915 Da; putative annotation: N/A; putative formula: C7H14N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:589_1mgmL_neg:scan:911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335024", "EXTRACTSCAN": "13485", "SCANS": "13485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003i-1940000000-8cffb86040e5d9f29aef"}, "peaks": [[57.0336, 111.0], [70.844101, 65.0], [94.382896, 65.0], [96.163002, 68.0], [121.930603, 74.0], [139.112, 112.0], [183.101898, 825.0], [185.117599, 999.0], [222.191406, 139.0], [222.214905, 137.0], [225.994904, 67.0], [227.093201, 326.0], [229.107193, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 250.0708 Da; putative annotation: N/A; putative formula: C11H14N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:10299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335025", "EXTRACTSCAN": "13486", "SCANS": "13486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0013009000-7a6ea32db7bcbc0cdaef"}, "peaks": [[221.082306, 265.0], [295.125397, 100.0], [339.097809, 161.0], [354.103912, 164.0], [369.13031, 448.0], [619.201294, 999.0], [619.23407, 939.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 331.9646 Da; putative annotation: N/A; putative formula: C16H4N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 50 eV:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335026", "EXTRACTSCAN": "13487", "SCANS": "13487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-5948600000-f641105ade6e7271d202"}, "peaks": [[59.013, 75.0], [71.014603, 129.0], [72.992401, 120.0], [73.029602, 45.0], [75.008102, 146.0], [85.028297, 217.0], [87.007301, 61.0], [89.024597, 70.0], [95.013199, 49.0], [96.959396, 47.0], [99.006599, 64.0], [101.022003, 80.0], [103.002502, 83.0], [113.0242, 746.0], [117.018204, 90.0], [129.019806, 44.0], [131.035095, 75.0], [133.013702, 99.0], [175.026093, 53.0], [192.980804, 43.0], [193.034103, 381.0], [205.085693, 128.0], [219.105896, 53.0], [231.066605, 90.0], [233.118393, 70.0], [245.077896, 53.0], [259.173706, 51.0], [272.127808, 44.0], [273.180389, 62.0], [275.198212, 61.0], [284.131805, 42.0], [285.183685, 43.0], [291.123413, 90.0], [301.174408, 56.0], [319.144196, 40.0], [319.190186, 999.0], [320.194794, 202.0], [321.167603, 60.0], [321.204315, 81.0], [322.169586, 59.0], [383.156311, 49.0], [429.194305, 191.0], [430.19751, 59.0], [477.210388, 158.0], [478.209686, 43.0], [495.225494, 481.0], [495.263, 76.0], [496.226898, 123.0], [496.269501, 49.0], [497.237, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HISTAMINE (delta mass: 116.0096 Da; putative annotation: N/A; putative formula: C8H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_22_EMR_04_8_MC_Hilic_neg-EMR_04_8_MC:scan:1528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335027", "EXTRACTSCAN": "13488", "SCANS": "13488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1930000000-a5127c2dcc2e278dc9c6"}, "peaks": [[67.028297, 40.0], [80.037498, 54.0], [81.046303, 119.0], [88.0429, 45.0], [89.024803, 57.0], [93.043701, 76.0], [93.053101, 12.0], [107.047302, 25.0], [108.062599, 25.0], [110.019897, 13.0], [110.071404, 999.0], [128.0327, 89.0], [130.0849, 55.0], [138.066803, 135.0], [146.067398, 197.0], [146.077499, 102.0], [154.061798, 202.0], [180.0755, 65.0], [182.094498, 179.0], [208.070206, 26.0], [226.060898, 36.0], [226.082794, 730.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 208.061 Da; putative annotation: N/A; putative formula: C9H4N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_84:scan:964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335028", "EXTRACTSCAN": "13489", "SCANS": "13489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0938340000-24d397348cd203da47af"}, "peaks": [[101.027298, 493.0], [143.036697, 465.0], [161.0448, 414.0], [161.0448, 559.0], [161.0448, 569.0], [161.0448, 999.0], [161.046799, 447.0], [161.046799, 984.0], [161.050797, 562.0], [179.047104, 544.0], [179.053406, 403.0], [179.057693, 357.0], [179.057693, 368.0], [221.069397, 327.0], [247.084396, 385.0], [263.081085, 389.0], [281.072113, 454.0], [281.082794, 327.0], [281.09079, 353.0], [282.088013, 443.0], [282.090698, 371.0], [341.099304, 364.0], [341.108093, 371.0], [341.108093, 451.0], [341.108093, 569.0], [341.111115, 368.0], [341.111115, 371.0], [341.111115, 594.0], [341.111115, 681.0], [341.114014, 332.0], [383.102509, 429.0], [383.105591, 389.0], [383.118103, 433.0], [383.118103, 436.0], [383.121185, 343.0], [383.124298, 483.0], [425.116089, 504.0], [425.125885, 566.0], [425.132385, 617.0], [443.125885, 375.0], [443.142609, 350.0], [503.161285, 339.0], [503.164795, 357.0], [504.166901, 468.0], [545.171875, 336.0], [545.171875, 378.0], [545.179321, 429.0], [546.177795, 353.0], [587.159729, 325.0], [587.186584, 818.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 98.9908 Da; putative annotation: N/A; putative formula: C2HN3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_190_EF30-RtExud-NH4NO3-Norig-w5-12h_5__489:scan:5229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335029", "EXTRACTSCAN": "13490", "SCANS": "13490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c29-5940000000-efd4c206b1228b8c1cca"}, "peaks": [[59.012501, 141.0], [61.9869, 374.0], [61.988998, 25.0], [69.033302, 40.0], [71.012703, 241.0], [72.991798, 520.0], [73.028198, 398.0], [83.012604, 135.0], [85.028297, 364.0], [95.012497, 39.0], [99.007599, 122.0], [100.0158, 25.0], [101.0233, 146.0], [102.456596, 23.0], [103.038696, 37.0], [113.0233, 999.0], [117.027199, 29.0], [129.018097, 375.0], [131.0336, 594.0], [143.990005, 33.0], [157.012604, 166.0], [157.969299, 417.0], [158.005203, 62.0], [175.023102, 631.0], [179.938202, 30.0], [189.038696, 45.0], [198.001099, 46.0], [207.048798, 997.0], [232.003204, 42.0], [235.503098, 26.0], [241.988998, 36.0], [253.153305, 33.0], [269.924988, 29.0], [292.025787, 542.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE 5'-DIPHOSPHATE (delta mass: 114.0304 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_H1-H12_NEG:scan:1158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335030", "EXTRACTSCAN": "13491", "SCANS": "13491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-2943100000-f8b8503d54937290b502"}, "peaks": [[69.404602, 58.0], [78.958603, 518.0], [96.969498, 103.0], [121.421898, 67.0], [135.030594, 896.0], [158.924698, 999.0], [174.980103, 92.0], [192.991196, 86.0], [206.608307, 62.0], [223.311295, 54.0], [230.675293, 59.0], [248.677597, 53.0], [272.955994, 821.0], [329.028107, 752.0], [357.468597, 52.0], [369.782104, 54.0], [408.53241, 53.0], [408.997986, 249.0], [427.006989, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 61.9558 Da; putative annotation: N/A; putative formula: H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_72_EMR_04_N-27_PA_Hilic_neg-EMR_04_N-27_PA:scan:1220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335031", "EXTRACTSCAN": "13492", "SCANS": "13492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2a-3930000000-d260034f1fc66bc17ca0"}, "peaks": [[55.016998, 29.0], [59.0135, 240.0], [71.013802, 132.0], [89.021599, 664.0], [91.027, 112.0], [93.038002, 75.0], [101.024902, 157.0], [110.024597, 82.0], [118.994202, 85.0], [134.989899, 182.0], [151.059006, 433.0], [152.066696, 241.0], [153.066406, 726.0], [177.013397, 572.0], [195.0065, 218.0], [195.019608, 573.0], [212.974899, 57.0], [213.065308, 999.0], [213.189102, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 630.4351 Da; putative annotation: N/A; putative formula: C35H66O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335032", "EXTRACTSCAN": "13493", "SCANS": "13493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-6921000000-a723f055d1be8e024083"}, "peaks": [[59.012798, 999.0], [62.629501, 149.0], [69.4263, 143.0], [71.012703, 266.0], [71.416298, 153.0], [72.991898, 203.0], [73.028397, 284.0], [85.028397, 242.0], [87.007599, 299.0], [88.488899, 168.0], [89.023102, 263.0], [101.023102, 267.0], [103.038597, 365.0], [112.984703, 167.0], [115.038803, 496.0], [127.038597, 231.0], [131.033905, 596.0], [143.034103, 699.0], [145.050003, 249.0], [154.473404, 184.0], [162.843597, 140.0], [163.060806, 774.0], [164.294205, 153.0], [205.070496, 802.0], [253.2173, 285.0], [303.288086, 489.0], [350.204498, 155.0], [479.251007, 148.0], [506.845306, 161.0], [582.349976, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 228.1361 Da; putative annotation: N/A; putative formula: C12H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335033", "EXTRACTSCAN": "13494", "SCANS": "13494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9530100000-0a852707eed7678cf103"}, "peaks": [[50.097801, 159.0], [54.431702, 146.0], [59.012402, 881.0], [70.2379, 183.0], [71.012497, 453.0], [71.903603, 183.0], [72.991699, 668.0], [73.028, 260.0], [75.007599, 251.0], [85.028297, 999.0], [87.007401, 281.0], [89.023003, 421.0], [90.103798, 194.0], [100.703499, 226.0], [101.023102, 242.0], [105.693398, 190.0], [113.023201, 793.0], [116.617897, 200.0], [133.013596, 190.0], [141.508499, 227.0], [152.658005, 227.0], [160.928894, 203.0], [163.603806, 231.0], [183.138596, 238.0], [221.574997, 229.0], [227.128403, 471.0], [245.078201, 412.0], [245.139801, 454.0], [245.711105, 211.0], [286.406799, 187.0], [397.657715, 197.0], [421.168701, 968.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 81.9943 Da; putative annotation: N/A; putative formula: C6H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335034", "EXTRACTSCAN": "13495", "SCANS": "13495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbj-9332100000-70f4da4af4d1cc0a45e3"}, "peaks": [[50.217899, 53.0], [57.0331, 217.0], [59.012501, 742.0], [62.4324, 53.0], [68.747902, 65.0], [71.012497, 634.0], [72.9916, 262.0], [74.922699, 56.0], [75.007202, 463.0], [78.7145, 57.0], [85.028, 981.0], [87.007301, 278.0], [89.023003, 171.0], [94.028503, 124.0], [95.012497, 160.0], [96.958603, 706.0], [99.007301, 268.0], [102.792099, 61.0], [103.002296, 108.0], [113.023102, 802.0], [115.002602, 103.0], [117.0177, 156.0], [123.043503, 62.0], [128.633606, 78.0], [129.018097, 119.0], [142.4487, 69.0], [144.826599, 61.0], [177.018494, 187.0], [185.059998, 114.0], [213.054901, 359.0], [214.062607, 94.0], [215.029205, 62.0], [229.087006, 192.0], [258.053802, 441.0], [273.076904, 559.0], [273.11261, 310.0], [273.172394, 124.0], [351.163086, 999.0], [368.762207, 79.0], [369.173889, 149.0], [449.100311, 102.0], [449.149994, 184.0], [449.203705, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 42.0194 Da; putative annotation: N/A; putative formula: CH2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:28:scan:1979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335035", "EXTRACTSCAN": "13496", "SCANS": "13496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-4714c9758f9e1e0268ca"}, "peaks": [[77.616096, 11.0], [79.495201, 12.0], [112.039101, 20.0], [116.049698, 20.0], [117.033798, 236.0], [134.060699, 64.0], [148.0401, 12.0], [148.076096, 121.0], [158.060501, 84.0], [161.047607, 43.0], [174.091202, 10.0], [176.071304, 999.0], [186.055695, 240.0], [190.087296, 10.0], [200.072205, 20.0], [218.082199, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)-7-methoxy-6-oxooxepino[2,3-b]chromene-5-carboxylic acid (delta mass: 356.1312 Da; putative annotation: N/A; putative formula: C26H16N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335036", "EXTRACTSCAN": "13497", "SCANS": "13497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0927000000-5821fc46279d9531dbff"}, "peaks": [[59.012402, 34.0], [71.012299, 32.0], [72.991798, 14.0], [85.027901, 14.0], [89.023003, 44.0], [91.797203, 18.0], [91.802498, 17.0], [101.022903, 41.0], [108.020302, 23.0], [109.028297, 15.0], [113.0224, 14.0], [116.927299, 69.0], [121.028297, 13.0], [123.043602, 47.0], [135.044006, 57.0], [137.023193, 38.0], [152.010498, 27.0], [161.0233, 33.0], [163.002899, 68.0], [164.010406, 311.0], [165.018204, 724.0], [167.034302, 65.0], [179.034103, 37.0], [181.812393, 13.0], [189.990204, 42.0], [190.997406, 98.0], [192.005493, 46.0], [193.049805, 23.0], [197.044495, 48.0], [209.008408, 198.0], [212.047699, 19.0], [228.042892, 14.0], [232.036102, 14.0], [240.040894, 14.0], [247.061005, 25.0], [255.030304, 20.0], [256.037415, 152.0], [271.06131, 67.0], [273.039093, 13.0], [285.042297, 21.0], [299.018799, 17.0], [300.027313, 463.0], [301.031403, 15.0], [314.042999, 47.0], [315.050812, 999.0], [315.088989, 23.0], [316.053711, 51.0], [329.067596, 14.0], [505.710114, 14.0], [670.083313, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 400.2466 Da; putative annotation: N/A; putative formula: C24H37N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335037", "EXTRACTSCAN": "13498", "SCANS": "13498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9500130000-ca4b7828bbd48cf19164"}, "peaks": [[59.012501, 710.0], [63.984798, 150.0], [69.994698, 121.0], [71.012398, 445.0], [76.022697, 122.0], [78.685402, 121.0], [85.028297, 221.0], [89.023003, 154.0], [95.472, 129.0], [99.007202, 154.0], [101.022598, 186.0], [108.337997, 105.0], [111.363503, 120.0], [116.000504, 115.0], [120.482201, 110.0], [121.027802, 145.0], [177.018494, 478.0], [196.357605, 111.0], [254.319, 118.0], [383.920197, 137.0], [417.249908, 297.0], [549.289978, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 60.2547 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335038", "EXTRACTSCAN": "13499", "SCANS": "13499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0400090000-572340b8e19eecb4cffe"}, "peaks": [[59.013199, 22.0], [83.049896, 43.0], [109.029602, 34.0], [111.045097, 31.0], [121.029503, 285.0], [123.045197, 47.0], [137.024399, 63.0], [155.035095, 74.0], [161.024597, 38.0], [405.118713, 41.0], [527.155273, 230.0], [587.410217, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 176.0322 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_157NEG:scan:3728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335039", "EXTRACTSCAN": "13500", "SCANS": "13500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2901000000-1114fcac74f05c53c1f1"}, "peaks": [[50.277199, 44.0], [54.561699, 42.0], [55.935902, 44.0], [60.0121, 57.0], [60.1343, 48.0], [60.382, 46.0], [69.086197, 44.0], [71.014198, 91.0], [72.382103, 42.0], [85.030197, 315.0], [87.009399, 46.0], [95.014297, 168.0], [99.0093, 135.0], [113.021797, 49.0], [113.025398, 620.0], [123.009804, 66.0], [124.017303, 84.0], [146.961807, 70.0], [153.056702, 62.0], [167.0, 131.0], [168.007904, 383.0], [173.473404, 98.0], [174.957397, 125.0], [175.026199, 122.0], [182.023697, 616.0], [197.047501, 999.0], [300.553314, 49.0], [300.713013, 45.0], [304.915985, 57.0], [327.195892, 92.0], [373.08139, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 280.1467 Da; putative annotation: N/A; putative formula: C19H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096877_n:scan:1202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335040", "EXTRACTSCAN": "13501", "SCANS": "13501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-9302500000-b09e9ccf8e940709cc97"}, "peaks": [[57.0331, 633.0], [59.012199, 389.0], [59.139, 107.0], [69.9263, 116.0], [71.0121, 195.0], [71.807297, 105.0], [82.491302, 105.0], [87.317398, 101.0], [89.022903, 186.0], [94.246399, 113.0], [96.958603, 135.0], [99.043701, 162.0], [101.022903, 468.0], [113.022797, 137.0], [149.830093, 114.0], [165.906906, 115.0], [178.0616, 116.0], [297.150513, 212.0], [315.159088, 782.0], [459.2005, 261.0], [460.313293, 119.0], [477.212799, 999.0], [519.221008, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 428.3647 Da; putative annotation: N/A; putative formula: C29H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098483_n:scan:2732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335041", "EXTRACTSCAN": "13502", "SCANS": "13502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9800101000-b621bc9798a936ae0b6b"}, "peaks": [[59.012199, 360.0], [62.535099, 90.0], [63.769501, 86.0], [66.3433, 96.0], [68.824501, 105.0], [71.012299, 240.0], [74.913498, 107.0], [75.007004, 336.0], [85.027901, 541.0], [91.1791, 109.0], [95.0121, 189.0], [99.007301, 177.0], [112.984299, 146.0], [113.023003, 999.0], [150.634903, 117.0], [163.075897, 567.0], [175.024399, 253.0], [194.988403, 127.0], [209.147293, 137.0], [455.736511, 131.0], [467.315186, 379.0], [603.389587, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 307.8252 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.881000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096832_n:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335042", "EXTRACTSCAN": "13503", "SCANS": "13503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6900000000-e416d2add7c7dee8c6a8"}, "peaks": [[56.969501, 70.0], [59.012299, 338.0], [71.012398, 445.0], [72.9916, 203.0], [73.028099, 480.0], [75.007301, 150.0], [77.753799, 70.0], [83.012299, 229.0], [85.028, 156.0], [87.007401, 105.0], [87.902, 89.0], [89.022903, 758.0], [92.926697, 118.0], [96.958504, 326.0], [97.027901, 108.0], [101.023003, 793.0], [107.069504, 93.0], [113.023201, 552.0], [119.033501, 209.0], [126.018898, 91.0], [127.0504, 101.0], [129.018097, 144.0], [143.0336, 112.0], [145.013107, 999.0], [145.050201, 165.0], [145.060699, 660.0], [151.860992, 92.0], [161.044907, 256.0], [163.060303, 135.0], [174.087494, 125.0], [176.900696, 197.0], [179.054901, 130.0], [260.876007, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 348.1209 Da; putative annotation: N/A; putative formula: C18H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098397_n:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335043", "EXTRACTSCAN": "13504", "SCANS": "13504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qa-5917000000-b0fa691623005b58acbc"}, "peaks": [[57.033298, 40.0], [59.012299, 279.0], [71.012398, 498.0], [73.027901, 168.0], [80.818901, 33.0], [80.977097, 33.0], [85.028198, 203.0], [89.023102, 297.0], [93.032997, 39.0], [93.298302, 37.0], [95.012299, 40.0], [97.027802, 54.0], [99.007301, 79.0], [101.023003, 433.0], [113.023102, 309.0], [123.043999, 65.0], [131.0336, 225.0], [134.035904, 51.0], [137.023193, 255.0], [143.034393, 47.0], [149.048401, 44.0], [149.059402, 212.0], [152.009995, 45.0], [156.067596, 40.0], [159.0289, 130.0], [161.044495, 627.0], [163.039001, 40.0], [165.055206, 48.0], [167.033905, 183.0], [175.095398, 69.0], [181.049301, 62.0], [197.044998, 36.0], [203.634003, 41.0], [212.069, 64.0], [227.091705, 98.0], [254.983994, 39.0], [281.067291, 177.0], [308.060089, 39.0], [311.078308, 92.0], [311.82959, 40.0], [317.140015, 149.0], [329.139709, 130.0], [331.176514, 999.0], [345.034698, 53.0], [347.150085, 801.0], [369.313202, 41.0], [463.216888, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 182.0577 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104LM_SKWA-24-3-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run122:scan:2288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335044", "EXTRACTSCAN": "13505", "SCANS": "13505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900250000-7639c9af72bcfd1b502c"}, "peaks": [[83.050201, 112.0], [93.034599, 34.0], [101.024498, 38.0], [109.029602, 118.0], [111.045197, 455.0], [113.024498, 44.0], [121.029602, 76.0], [122.032997, 16.0], [123.045197, 357.0], [127.040199, 22.0], [137.024506, 197.0], [143.035095, 14.0], [145.029602, 12.0], [153.019394, 13.0], [155.035004, 381.0], [161.045593, 112.0], [173.045593, 13.0], [202.078796, 28.0], [223.082306, 17.0], [267.087402, 15.0], [285.0979, 51.0], [299.077209, 79.0], [315.072113, 17.0], [317.087708, 48.0], [405.118805, 150.0], [423.129395, 349.0], [449.108704, 62.0], [455.119293, 30.0], [461.108704, 29.0], [517.171082, 13.0], [527.155518, 14.0], [528.158813, 16.0], [529.161377, 148.0], [561.160217, 999.0], [561.290283, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 218.0586 Da; putative annotation: N/A; putative formula: C5H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_036:scan:1476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335045", "EXTRACTSCAN": "13506", "SCANS": "13506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9300000000-f67df029f47435607ad8"}, "peaks": [[59.012901, 999.0], [67.258698, 363.0], [69.430603, 336.0], [71.0131, 457.0], [72.991501, 987.0], [73.028801, 688.0], [81.199203, 421.0], [84.401199, 369.0], [85.028198, 444.0], [87.007698, 421.0], [89.023102, 419.0], [99.044403, 404.0], [111.045799, 396.0], [126.056297, 387.0], [132.923798, 386.0], [175.074402, 400.0], [175.111298, 711.0], [177.047501, 413.0], [201.128494, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 72.0212 Da; putative annotation: Lactic acid; LC-tDDA; CE10; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335046", "EXTRACTSCAN": "13507", "SCANS": "13507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7928000000-be2bf1070c8ac089a753"}, "peaks": [[57.033401, 12.0], [59.012798, 225.0], [71.012802, 183.0], [71.017197, 14.0], [73.028397, 53.0], [83.012497, 21.0], [85.028503, 40.0], [87.007301, 11.0], [89.023399, 277.0], [92.282898, 14.0], [97.028, 14.0], [99.007599, 26.0], [101.0233, 364.0], [113.023399, 139.0], [119.024902, 14.0], [119.033897, 208.0], [125.023102, 22.0], [128.033997, 24.0], [131.033798, 23.0], [143.034195, 81.0], [149.045197, 11.0], [159.029007, 12.0], [161.0448, 82.0], [179.055801, 89.0], [185.045105, 50.0], [203.054794, 10.0], [207.086899, 276.0], [245.065598, 11.0], [369.086487, 23.0], [369.140198, 999.0], [369.184113, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 176.069 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A15M_NEG_MS2_rep1:scan:207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335047", "EXTRACTSCAN": "13508", "SCANS": "13508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbl-8952000000-09f8f81249f3b1ed4fc2"}, "peaks": [[54.5173, 92.0], [59.012501, 601.0], [66.752998, 94.0], [70.850601, 166.0], [71.012398, 638.0], [73.027802, 178.0], [76.299004, 106.0], [78.957703, 106.0], [85.028, 345.0], [85.600601, 87.0], [87.007599, 146.0], [89.023102, 488.0], [92.926399, 464.0], [94.9235, 261.0], [96.958603, 219.0], [97.296898, 111.0], [101.023003, 967.0], [103.995003, 97.0], [110.974197, 278.0], [113.023102, 432.0], [119.033897, 182.0], [131.034302, 165.0], [140.107895, 93.0], [143.034103, 161.0], [150.946304, 209.0], [156.894608, 301.0], [158.933899, 185.0], [161.044907, 200.0], [193.034103, 109.0], [193.071304, 771.0], [218.885406, 275.0], [228.841293, 673.0], [236.8564, 169.0], [236.895004, 142.0], [238.872406, 114.0], [258.86731, 218.0], [258.919586, 163.0], [260.882904, 163.0], [286.869385, 315.0], [286.901398, 154.0], [297.057587, 144.0], [318.090912, 104.0], [355.124695, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 192.063 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335048", "EXTRACTSCAN": "13509", "SCANS": "13509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a73-8910000000-2ef7fb81bf1985a95032"}, "peaks": [[50.775902, 49.0], [54.937, 54.0], [59.013901, 999.0], [59.217602, 67.0], [60.365898, 55.0], [63.354698, 55.0], [63.962399, 268.0], [69.034599, 65.0], [69.749298, 54.0], [71.013901, 524.0], [73.0299, 75.0], [78.959198, 534.0], [78.986, 181.0], [85.029503, 415.0], [89.024597, 426.0], [93.034698, 106.0], [96.969704, 87.0], [101.0243, 295.0], [102.463501, 61.0], [105.624802, 58.0], [106.495598, 67.0], [107.014, 608.0], [113.024803, 100.0], [119.0354, 167.0], [125.024498, 394.0], [135.066605, 315.0], [143.490601, 65.0], [161.046204, 126.0], [164.313004, 67.0], [169.014496, 587.0], [178.9552, 75.0], [179.056595, 198.0], [190.953705, 83.0], [191.056107, 847.0], [239.588806, 85.0], [297.118896, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 1388.6404 Da; putative annotation: (3.beta.,5.xi.,9.xi.,16.alpha.,18.xi.,22.alpha.,28R)-16-(Acetyloxy)-22-((2E)-hex-2-enoyloxy)-28-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-2-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.alpha.-L-mannopyranosyl-(1->2)-.beta.-D-galactopyranosyl-(1->3)-[.beta.-D-galactopyranosyl-(1->2)]-.beta.-D-glucopyranosiduronic acid; putative formula: C67H104O30)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1537.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:3352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335049", "EXTRACTSCAN": "13510", "SCANS": "13510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9610000000-1fe976d97e49ef3f270a"}, "peaks": [[53.789001, 115.0], [56.423599, 122.0], [59.012402, 999.0], [63.462101, 127.0], [63.685001, 100.0], [71.012497, 610.0], [71.834702, 126.0], [72.991699, 235.0], [73.028099, 308.0], [85.028198, 402.0], [87.0075, 391.0], [89.023003, 467.0], [95.012604, 175.0], [99.0075, 573.0], [99.044403, 151.0], [101.023102, 453.0], [113.0233, 451.0], [115.038696, 626.0], [127.0392, 193.0], [131.033905, 633.0], [143.033997, 811.0], [145.049103, 419.0], [147.043594, 146.0], [205.071304, 519.0], [283.461609, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 478.2349 Da; putative annotation: .beta.-D-Glucopyranosyl 6-O-(8-methylnonanoyl)-.beta.-D-glucopyranoside; putative formula: C22H38O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335050", "EXTRACTSCAN": "13511", "SCANS": "13511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-9700202000-74cd93c0cdfb7f421181"}, "peaks": [[55.018002, 35.0], [57.0336, 33.0], [59.012901, 876.0], [71.012901, 816.0], [73.028503, 337.0], [75.007797, 14.0], [81.033501, 12.0], [83.012901, 86.0], [83.049301, 11.0], [85.028603, 362.0], [87.007896, 29.0], [89.023499, 411.0], [95.013, 51.0], [97.028801, 31.0], [97.047997, 12.0], [99.007896, 116.0], [99.043999, 12.0], [101.023499, 879.0], [103.0392, 187.0], [111.007797, 10.0], [113.023598, 481.0], [115.039299, 13.0], [115.075897, 18.0], [119.034203, 215.0], [125.023804, 40.0], [127.039597, 14.0], [129.018799, 33.0], [131.0345, 29.0], [143.034302, 69.0], [145.050201, 38.0], [159.029205, 107.0], [161.044998, 430.0], [163.060593, 140.0], [179.055603, 36.0], [194.768295, 11.0], [205.071503, 15.0], [235.7341, 10.0], [247.082397, 14.0], [303.233307, 69.0], [303.490906, 10.0], [303.510986, 33.0], [447.275604, 31.0], [465.285797, 998.0], [545.610474, 12.0], [554.424316, 11.0], [556.229126, 12.0], [611.344116, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 310.1417 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C5:scan:1047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335051", "EXTRACTSCAN": "13512", "SCANS": "13512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014m-0902010000-5f87c175a96c0b8ee405"}, "peaks": [[59.0131, 15.0], [71.013298, 57.0], [73.028801, 12.0], [83.013702, 22.0], [85.029198, 22.0], [87.008499, 28.0], [99.008598, 17.0], [101.024399, 49.0], [106.042397, 12.0], [109.029404, 19.0], [111.008797, 20.0], [113.024399, 44.0], [121.029297, 29.0], [121.065903, 12.0], [123.008797, 29.0], [127.0037, 18.0], [136.988007, 19.0], [137.024307, 87.0], [138.032303, 60.0], [139.003693, 17.0], [153.055801, 109.0], [154.027206, 10.0], [155.034897, 14.0], [165.092102, 999.0], [166.998306, 19.0], [181.014297, 124.0], [182.022202, 162.0], [183.029907, 95.0], [196.038101, 36.0], [197.045593, 651.0], [211.061493, 12.0], [225.040695, 18.0], [281.067108, 14.0], [326.064209, 71.0], [327.07251, 12.0], [341.087799, 567.0], [447.130798, 17.0], [492.1633, 22.0], [507.187012, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 221.09 Da; putative annotation: N/A; putative formula: C8H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335052", "EXTRACTSCAN": "13513", "SCANS": "13513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-b7410696b9d12584a7ab"}, "peaks": [[58.385101, 71.0], [59.0135, 81.0], [72.992996, 184.0], [80.368202, 88.0], [89.024101, 138.0], [92.063698, 79.0], [103.003502, 119.0], [113.0242, 207.0], [131.035202, 107.0], [131.789307, 71.0], [137.988602, 71.0], [193.035294, 999.0], [195.051407, 202.0], [196.055099, 141.0], [200.021194, 81.0], [255.026794, 73.0], [364.611603, 84.0], [392.630096, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 506.3215 Da; putative annotation: N/A; putative formula: C35H43N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.367000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335053", "EXTRACTSCAN": "13514", "SCANS": "13514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9706004000-a00e764bad490e435416"}, "peaks": [[50.191898, 132.0], [51.8088, 127.0], [58.9953, 157.0], [59.012699, 152.0], [67.6828, 394.0], [67.686798, 516.0], [67.754601, 137.0], [71.012497, 506.0], [73.028397, 237.0], [85.027603, 157.0], [89.0233, 417.0], [101.023102, 376.0], [112.9841, 152.0], [113.023003, 310.0], [119.033699, 183.0], [140.592697, 144.0], [151.444305, 143.0], [161.044907, 999.0], [327.233795, 409.0], [367.264404, 685.0], [385.273987, 794.0], [389.279785, 147.0], [577.204224, 147.0], [621.389771, 805.0], [667.379395, 772.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 358.1642 Da; putative annotation: N/A; putative formula: C18H22N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:1056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335054", "EXTRACTSCAN": "13515", "SCANS": "13515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-3901100000-f88ed44ba0d6bfbe03d9"}, "peaks": [[59.0126, 243.0], [67.770599, 198.0], [71.012604, 156.0], [73.028297, 75.0], [85.028198, 91.0], [89.023201, 144.0], [90.798599, 33.0], [98.097801, 38.0], [101.023399, 304.0], [103.038902, 225.0], [112.985001, 76.0], [119.033798, 77.0], [125.023102, 191.0], [143.0345, 52.0], [145.0495, 59.0], [163.060593, 445.0], [167.107193, 999.0], [180.310394, 29.0], [195.067703, 33.0], [205.071793, 53.0], [248.699097, 38.0], [251.334106, 31.0], [289.093689, 38.0], [303.660492, 30.0], [307.104797, 425.0], [333.535004, 34.0], [353.110199, 48.0], [475.219391, 419.0], [521.228577, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 135.0675 Da; putative annotation: N/A; putative formula: C8H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S2_W1:scan:1455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335055", "EXTRACTSCAN": "13516", "SCANS": "13516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07lr-0931000000-aa0e9f7d56563d370b3d"}, "peaks": [[59.0145, 206.0], [66.041702, 146.0], [113.025902, 127.0], [123.056297, 917.0], [125.027496, 267.0], [127.041298, 67.0], [127.089302, 236.0], [137.070602, 140.0], [147.049896, 290.0], [153.047607, 333.0], [164.071396, 956.0], [182.106293, 81.0], [185.044205, 163.0], [231.150696, 999.0], [257.085388, 479.0], [317.149994, 745.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 254.0628 Da; putative annotation: N/A; putative formula: C13H10N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335056", "EXTRACTSCAN": "13517", "SCANS": "13517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nni-3913000000-6b19498e9f6e62d94c07"}, "peaks": [[52.8946, 85.0], [54.608898, 86.0], [59.012901, 336.0], [61.755402, 89.0], [82.509201, 113.0], [83.049698, 435.0], [89.023804, 125.0], [91.914497, 126.0], [102.956703, 212.0], [103.003403, 908.0], [107.648903, 113.0], [117.090103, 108.0], [121.029503, 450.0], [125.0243, 158.0], [131.224304, 111.0], [137.024094, 112.0], [146.942001, 110.0], [155.100098, 124.0], [169.014206, 372.0], [189.0923, 999.0], [190.095703, 151.0], [195.982498, 114.0], [205.087204, 305.0], [233.611893, 101.0], [264.438385, 109.0], [269.745605, 128.0], [311.128693, 983.0], [312.133209, 220.0], [333.111908, 219.0], [339.123413, 175.0], [427.566803, 125.0], [437.034607, 182.0], [547.7453, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 406.2919 Da; putative annotation: N/A; putative formula: C25H44P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:11573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335057", "EXTRACTSCAN": "13518", "SCANS": "13518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-9800100000-ef5aab1ac11df02a585e"}, "peaks": [[51.0014, 72.0], [51.993801, 66.0], [52.963299, 63.0], [53.658798, 73.0], [54.739601, 80.0], [55.169498, 62.0], [57.033901, 101.0], [59.0131, 544.0], [71.013298, 815.0], [73.028999, 286.0], [73.081902, 80.0], [79.515297, 73.0], [80.527496, 84.0], [83.013397, 167.0], [84.689102, 76.0], [85.029099, 293.0], [85.087097, 79.0], [89.024101, 301.0], [99.008499, 130.0], [101.024101, 999.0], [105.155701, 94.0], [112.985603, 102.0], [113.0243, 473.0], [119.034798, 121.0], [143.034698, 101.0], [159.0298, 136.0], [159.878296, 93.0], [161.045502, 872.0], [169.014008, 222.0], [222.470093, 86.0], [277.129395, 133.0], [314.598511, 86.0], [341.270111, 216.0], [405.249908, 391.0], [475.72879, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 169.1469 Da; putative annotation: N/A; putative formula: C10H19NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335058", "EXTRACTSCAN": "13519", "SCANS": "13519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0940000000-f38e42092aca0812b3d2"}, "peaks": [[50.618801, 12.0], [53.962299, 10.0], [65.039703, 27.0], [81.034698, 51.0], [87.9254, 21.0], [87.979797, 12.0], [91.843102, 11.0], [92.050697, 12.0], [93.034798, 28.0], [103.920502, 32.0], [108.045601, 57.0], [109.029602, 690.0], [110.9758, 13.0], [117.214401, 11.0], [123.946503, 33.0], [124.040398, 15.0], [125.024803, 52.0], [134.025101, 35.0], [135.008896, 83.0], [135.032501, 65.0], [136.040604, 449.0], [137.024704, 289.0], [152.035599, 430.0], [153.038406, 11.0], [155.639297, 11.0], [170.155304, 151.0], [222.874496, 14.0], [241.033203, 12.0], [244.171005, 27.0], [260.165802, 12.0], [262.181396, 32.0], [288.160889, 999.0], [306.172607, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 311.1125 Da; putative annotation: N/A; putative formula: C14H21N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335059", "EXTRACTSCAN": "13520", "SCANS": "13520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-2910000000-46c187ab387585095b54"}, "peaks": [[59.012798, 118.0], [71.012901, 160.0], [79.596199, 39.0], [89.023399, 284.0], [90.026901, 59.0], [101.023598, 59.0], [105.254501, 41.0], [109.145599, 44.0], [110.886803, 41.0], [113.0233, 177.0], [128.034302, 999.0], [131.033997, 252.0], [132.037704, 111.0], [144.284103, 44.0], [146.045197, 161.0], [149.045197, 82.0], [150.048294, 61.0], [220.739197, 58.0], [220.759598, 63.0], [239.066895, 318.0], [460.1539, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020852 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 129.9581 Da; putative annotation: N/A; putative formula: CH-2N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_S:scan:1464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335060", "EXTRACTSCAN": "13521", "SCANS": "13521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-1941300000-d46c76c5e09504e42e1d"}, "peaks": [[52.256001, 15.0], [53.113602, 11.0], [61.9874, 15.0], [63.961601, 263.0], [64.969398, 172.0], [67.196602, 15.0], [87.598396, 16.0], [94.994698, 23.0], [111.402901, 16.0], [112.985397, 31.0], [118.965897, 54.0], [124.006599, 14.0], [127.002296, 17.0], [139.993896, 197.0], [141.001602, 748.0], [142.005005, 34.0], [146.961197, 376.0], [148.957306, 26.0], [152.011795, 21.0], [164.074997, 265.0], [174.956299, 16.0], [198.059402, 765.0], [199.062897, 18.0], [221.983704, 16.0], [235.964996, 18.0], [240.105804, 128.0], [244.985001, 18.0], [246.998901, 19.0], [249.979797, 29.0], [250.994003, 57.0], [271.000885, 77.0], [278.915497, 60.0], [281.970703, 16.0], [284.096191, 736.0], [285.098389, 65.0], [288.990601, 29.0], [291.010406, 21.0], [386.05899, 305.0], [387.064514, 32.0], [414.054291, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCG-208187 CollisionEnergy:102040 (delta mass: 578.3548 Da; putative annotation: N/A; putative formula: C43H46O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1072.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_GG11_01_8247:scan:474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335061", "EXTRACTSCAN": "13522", "SCANS": "13522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx3-0787900000-57fe23cd9d849797d909"}, "peaks": [[85.0271, 101.0], [118.064201, 95.0], [121.064301, 210.0], [123.044296, 89.0], [125.058998, 674.0], [135.078506, 100.0], [148.044006, 85.0], [149.059494, 293.0], [151.073593, 98.0], [161.077301, 81.0], [163.074097, 232.0], [172.074295, 254.0], [173.086899, 104.0], [189.090897, 230.0], [198.092407, 314.0], [210.090897, 438.0], [214.084, 79.0], [241.108902, 166.0], [252.1064, 121.0], [264.139801, 325.0], [266.114899, 184.0], [268.132202, 112.0], [269.105713, 467.0], [279.129608, 143.0], [280.133514, 124.0], [282.148712, 999.0], [283.149994, 161.0], [297.138092, 114.0], [306.153015, 142.0], [315.151093, 90.0], [316.138885, 80.0], [323.153595, 378.0], [334.147888, 143.0], [341.163391, 197.0], [342.14859, 85.0], [360.159607, 617.0], [361.214813, 420.0], [362.210602, 83.0], [371.200592, 88.0], [378.171997, 136.0], [386.209808, 110.0], [388.192413, 267.0], [406.199799, 279.0], [414.207794, 306.0], [432.21701, 643.0], [433.222595, 104.0], [450.226898, 923.0], [451.240387, 83.0], [494.218689, 920.0], [495.220001, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 428.3294 Da; putative annotation: N/A; putative formula: C28H44O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S04:scan:2404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335062", "EXTRACTSCAN": "13523", "SCANS": "13523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-5600902000-92bdb56617b67c2e4a1e"}, "peaks": [[57.034599, 41.0], [59.014198, 86.0], [61.988201, 112.0], [68.994904, 46.0], [71.013199, 41.0], [75.008499, 24.0], [85.029404, 202.0], [87.008797, 44.0], [89.024101, 15.0], [95.014397, 78.0], [99.009201, 45.0], [103.003899, 35.0], [106.263199, 23.0], [112.985901, 110.0], [113.024803, 377.0], [113.061096, 26.0], [122.796402, 16.0], [129.019699, 25.0], [165.054596, 17.0], [172.134598, 15.0], [175.025101, 167.0], [214.0401, 49.0], [300.970795, 35.0], [324.005402, 17.0], [371.295013, 17.0], [427.322113, 999.0], [428.327087, 94.0], [464.647797, 22.0], [603.352173, 337.0], [603.440674, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 486.3183 Da; putative annotation: N/A; putative formula: C31H42N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:7214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335063", "EXTRACTSCAN": "13524", "SCANS": "13524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4900000000-2fe7a96f5c88c49cb8f7"}, "peaks": [[57.033199, 11.0], [58.004601, 16.0], [59.009499, 15.0], [59.012501, 406.0], [61.986801, 16.0], [69.033096, 16.0], [71.012398, 260.0], [72.9916, 143.0], [73.028099, 227.0], [75.007103, 23.0], [81.032997, 22.0], [83.012199, 20.0], [83.048599, 18.0], [85.028099, 188.0], [85.999298, 28.0], [87.007301, 223.0], [87.043602, 102.0], [89.023003, 168.0], [99.007401, 37.0], [99.043701, 33.0], [101.023003, 186.0], [103.032303, 14.0], [103.038597, 194.0], [109.028099, 44.0], [113.023003, 96.0], [115.038597, 167.0], [119.0336, 84.0], [123.043503, 12.0], [125.022903, 19.0], [127.038597, 136.0], [131.033707, 445.0], [131.048294, 11.0], [133.028107, 24.0], [135.043793, 202.0], [143.0336, 483.0], [143.045303, 14.0], [145.049393, 202.0], [161.023193, 133.0], [161.043594, 14.0], [163.059998, 200.0], [169.122299, 999.0], [170.125793, 27.0], [178.026199, 12.0], [179.033707, 75.0], [187.133194, 31.0], [197.0448, 20.0], [205.070801, 381.0], [205.090393, 15.0], [247.082306, 14.0], [479.25, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 131.0121 Da; putative annotation: N/A; putative formula: C6HN3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_508:scan:7342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335064", "EXTRACTSCAN": "13525", "SCANS": "13525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-2950000000-ac3cd68ebb040c23ef6d"}, "peaks": [[63.436001, 21.0], [64.762199, 21.0], [65.014099, 58.0], [66.009201, 25.0], [66.649597, 26.0], [74.866997, 21.0], [78.009399, 46.0], [78.022003, 28.0], [79.0299, 235.0], [79.447197, 27.0], [86.475502, 26.0], [93.034401, 193.0], [93.045502, 60.0], [104.139503, 23.0], [106.041199, 505.0], [106.053497, 223.0], [107.048103, 25.0], [107.933998, 22.0], [118.029701, 46.0], [123.036201, 22.0], [128.562698, 23.0], [129.576706, 23.0], [133.051407, 32.0], [134.072601, 70.0], [142.188095, 24.0], [146.025101, 46.0], [147.428406, 24.0], [148.039505, 60.0], [148.075699, 999.0], [149.047104, 64.0], [156.033203, 54.0], [161.047104, 98.0], [162.539993, 22.0], [177.078003, 33.0], [183.012405, 309.0], [184.019302, 28.0], [208.060394, 481.0], [243.339294, 27.0], [267.052612, 33.0], [269.068207, 387.0], [273.28421, 22.0], [297.099915, 468.0], [297.151611, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 346.1469 Da; putative annotation: N/A; putative formula: C25H18N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B9_618:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335065", "EXTRACTSCAN": "13526", "SCANS": "13526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059f-9302000000-d9945c392b7d88935924"}, "peaks": [[53.399799, 150.0], [59.0131, 747.0], [63.199902, 184.0], [71.013397, 572.0], [78.386101, 177.0], [84.777802, 179.0], [89.0242, 999.0], [91.891602, 197.0], [101.0243, 258.0], [117.308098, 210.0], [119.035004, 196.0], [140.042694, 186.0], [140.108398, 227.0], [179.055893, 343.0], [210.227905, 199.0], [343.124115, 798.0], [358.179291, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:29:scan:2095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335066", "EXTRACTSCAN": "13527", "SCANS": "13527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-6503b01a1b348e6b1ba7"}, "peaks": [[53.967899, 11.0], [63.2999, 10.0], [71.005798, 10.0], [71.550797, 11.0], [71.981201, 11.0], [127.5326, 14.0], [157.052902, 72.0], [171.068497, 100.0], [172.076202, 999.0], [198.055801, 14.0], [216.066696, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 358.2148 Da; putative annotation: N/A; putative formula: C15H30N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096913_n:scan:1298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335067", "EXTRACTSCAN": "13528", "SCANS": "13528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9220000000-8b550c743ed32e2d2412"}, "peaks": [[59.012402, 953.0], [59.243099, 170.0], [71.012398, 461.0], [75.007004, 227.0], [89.022797, 999.0], [101.023399, 383.0], [119.032898, 220.0], [179.055298, 290.0], [213.997803, 231.0], [215.746704, 210.0], [241.100906, 196.0], [414.348297, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 472.1726 Da; putative annotation: N/A; putative formula: C19H29N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335068", "EXTRACTSCAN": "13529", "SCANS": "13529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-5790100000-6f03e566aa5b61e692e3"}, "peaks": [[57.034698, 472.0], [57.0369, 78.0], [65.003403, 225.0], [66.354202, 72.0], [75.870003, 76.0], [78.236397, 82.0], [81.034599, 80.0], [83.014198, 215.0], [89.440804, 77.0], [107.013603, 122.0], [117.034103, 117.0], [124.0168, 89.0], [125.024498, 999.0], [151.003906, 270.0], [152.011307, 118.0], [179.000198, 97.0], [205.630005, 100.0], [259.061401, 947.0], [269.04599, 731.0], [287.056091, 484.0], [395.102203, 91.0], [399.9823, 89.0], [434.781311, 115.0], [440.178009, 93.0], [493.181702, 121.0], [554.155884, 103.0], [563.031921, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 49.9769 Da; putative annotation: N/A; putative formula: C3H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335069", "EXTRACTSCAN": "13530", "SCANS": "13530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-eee8fa7d6b41adbaa0d3"}, "peaks": [[55.018002, 21.0], [59.013, 29.0], [71.012901, 52.0], [73.028702, 19.0], [75.007896, 359.0], [83.012901, 31.0], [87.007896, 82.0], [89.023499, 30.0], [99.007797, 65.0], [101.023102, 13.0], [114.023499, 47.0], [115.019897, 204.0], [115.039101, 34.0], [117.018402, 35.0], [129.019897, 42.0], [131.012894, 26.0], [133.049698, 26.0], [145.013504, 62.0], [177.039902, 999.0], [177.076797, 18.0], [201.040695, 12.0], [202.038193, 10.0], [219.676498, 18.0], [245.025497, 11.0], [245.047897, 17.0], [245.086807, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indazol-6-ol, 1-[(2S)-2-aminopropyl]- (delta mass: 57.0701 Da; putative annotation: N/A; putative formula: C2H7N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC18:scan:3734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335070", "EXTRACTSCAN": "13531", "SCANS": "13531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0950000000-db2fca32d78a9d1bbc50"}, "peaks": [[189.093994, 620.0], [189.093994, 999.0], [190.095901, 761.0], [202.099304, 821.0], [205.123505, 691.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 616.1061 Da; putative annotation: N/A; putative formula: C34H24N4O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1093.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:8664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335071", "EXTRACTSCAN": "13532", "SCANS": "13532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3349100000-11eaca5c274f5fa77b4c"}, "peaks": [[57.047798, 55.0], [61.572701, 62.0], [67.969498, 52.0], [77.694702, 62.0], [79.154099, 56.0], [87.848, 50.0], [89.821404, 49.0], [90.880096, 56.0], [96.410797, 78.0], [114.756599, 63.0], [121.179199, 57.0], [123.102402, 60.0], [128.195999, 57.0], [148.060699, 67.0], [153.406601, 60.0], [169.204498, 63.0], [200.861099, 72.0], [205.086899, 412.0], [208.498505, 64.0], [224.9431, 62.0], [254.689804, 70.0], [327.123901, 999.0], [328.128204, 198.0], [345.373596, 64.0], [477.177399, 248.0], [672.168701, 69.0], [775.687683, 86.0], [946.138306, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 648.336 Da; putative annotation: N/A; putative formula: C37H44N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "941.512000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_91_P-FW-DF-Inc_1__311:scan:1689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335072", "EXTRACTSCAN": "13533", "SCANS": "13533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-0090000000-7b026faf0c3c86b3e4bc"}, "peaks": [[69.162201, 23.0], [71.013603, 59.0], [74.737, 23.0], [85.561501, 22.0], [142.355301, 25.0], [162.343903, 23.0], [168.102493, 22.0], [172.233398, 27.0], [207.139008, 42.0], [220.147095, 248.0], [221.133499, 48.0], [221.154999, 784.0], [231.246201, 22.0], [235.133499, 35.0], [236.105896, 952.0], [293.176605, 999.0], [293.984802, 26.0], [351.268799, 25.0], [382.913086, 25.0], [406.956909, 24.0], [464.045197, 23.0], [541.341614, 24.0], [601.553589, 23.0], [660.454285, 25.0], [941.514526, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 164.0472 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:7526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335073", "EXTRACTSCAN": "13534", "SCANS": "13534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-fecd48074b231933fbf9"}, "peaks": [[57.033901, 134.0], [59.013199, 41.0], [71.013199, 36.0], [75.008202, 90.0], [85.029099, 59.0], [87.008301, 64.0], [89.024002, 19.0], [99.0084, 47.0], [101.0242, 13.0], [101.060501, 17.0], [102.063698, 11.0], [109.029297, 17.0], [119.050003, 107.0], [121.029198, 105.0], [122.032799, 12.0], [129.019196, 133.0], [145.029297, 25.0], [159.029694, 43.0], [161.024094, 20.0], [161.060898, 23.0], [163.039902, 315.0], [164.043198, 36.0], [177.040298, 417.0], [177.056, 11.0], [178.043793, 22.0], [179.071198, 999.0], [180.074493, 123.0], [181.086395, 13.0], [195.050797, 515.0], [196.054092, 42.0], [205.050507, 16.0], [341.087585, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 139.0234 Da; putative annotation: N/A; putative formula: CH5N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335074", "EXTRACTSCAN": "13535", "SCANS": "13535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-4930000000-65041c54c5e775667e88"}, "peaks": [[78.957497, 753.0], [96.968002, 122.0], [100.908096, 10.0], [110.114098, 11.0], [118.949799, 19.0], [120.010803, 35.0], [124.005501, 27.0], [126.620399, 11.0], [134.021896, 32.0], [134.045395, 999.0], [135.029602, 152.0], [138.978195, 112.0], [148.035706, 13.0], [182.024307, 17.0], [192.988998, 150.0], [207.911407, 16.0], [210.999405, 296.0], [214.970596, 48.0], [215.103699, 11.0], [225.922104, 12.0], [226.015594, 21.0], [232.981201, 20.0], [235.994507, 45.0], [254.002899, 16.0], [267.072205, 34.0], [289.971893, 35.0], [333.119598, 15.0], [349.942993, 40.0], [367.94931, 36.0], [368.037903, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 200.1053 Da; putative annotation: N/A; putative formula: C10H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335075", "EXTRACTSCAN": "13536", "SCANS": "13536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3910000000-4748a3989657b4a3c7b7"}, "peaks": [[71.013298, 388.0], [75.382797, 168.0], [79.425003, 166.0], [89.023499, 593.0], [97.093903, 155.0], [99.4347, 150.0], [101.023399, 547.0], [106.3452, 160.0], [112.984703, 171.0], [113.023697, 276.0], [119.034302, 195.0], [143.033798, 161.0], [148.747696, 312.0], [161.045197, 216.0], [173.546204, 999.0], [179.054703, 497.0], [179.070801, 163.0], [221.065796, 347.0], [250.702301, 147.0], [341.108093, 254.0], [470.658112, 173.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 558.1952 Da; putative annotation: N/A; putative formula: C31H26N8OS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335076", "EXTRACTSCAN": "13537", "SCANS": "13537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kai-0906006000-1f994037c5fe41b37d7a"}, "peaks": [[89.025101, 46.0], [89.281601, 39.0], [98.087601, 34.0], [101.025299, 125.0], [113.024597, 81.0], [125.025101, 53.0], [134.350098, 33.0], [136.0177, 114.0], [143.036301, 41.0], [148.750793, 158.0], [151.041397, 690.0], [153.180603, 32.0], [161.0466, 60.0], [167.572601, 32.0], [173.546097, 171.0], [189.554794, 35.0], [199.822495, 39.0], [221.067795, 53.0], [319.584808, 35.0], [327.126495, 77.0], [342.113007, 43.0], [357.138885, 917.0], [358.141602, 72.0], [381.060394, 33.0], [513.422729, 40.0], [519.196228, 42.0], [681.24823, 999.0], [682.25293, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 32.0253 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El15644_6:scan:374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335077", "EXTRACTSCAN": "13538", "SCANS": "13538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-1a1702f97514d9c95724"}, "peaks": [[116.0495, 21.0], [125.023399, 11.0], [144.044296, 156.0], [160.955505, 11.0], [171.995102, 12.0], [172.039307, 999.0], [172.074493, 14.0], [173.042694, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chlorogenic acid, methyl ester (delta mass: 368.1023 Da; putative annotation: N/A; putative formula: C28H16O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_GG9_01_3060:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335078", "EXTRACTSCAN": "13539", "SCANS": "13539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0809000000-629e1513b08274f4c1c6"}, "peaks": [[133.028107, 23.0], [134.0383, 19.0], [135.043701, 330.0], [161.023697, 126.0], [179.033798, 467.0], [191.054001, 19.0], [367.102112, 999.0], [368.103607, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 196.0592 Da; putative annotation: N/A; putative formula: C7H8N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_67_Top10_NEG:scan:2941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335079", "EXTRACTSCAN": "13540", "SCANS": "13540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4900000000-c34fd416f1edf34b3baa"}, "peaks": [[59.013302, 20.0], [71.012901, 22.0], [71.013199, 40.0], [71.013496, 56.0], [71.013802, 49.0], [71.014099, 29.0], [72.992401, 32.0], [72.992699, 52.0], [72.992996, 57.0], [72.993301, 39.0], [72.993599, 19.0], [75.007401, 35.0], [75.007698, 98.0], [75.008003, 248.0], [75.008301, 413.0], [75.008598, 506.0], [75.008904, 373.0], [75.009201, 208.0], [75.009499, 58.0], [85.029404, 23.0], [85.0298, 20.0], [87.0084, 25.0], [87.008797, 30.0], [87.009201, 22.0], [129.017593, 22.0], [129.018295, 48.0], [129.018997, 75.0], [129.019699, 77.0], [129.020401, 51.0], [129.020996, 25.0], [165.038193, 41.0], [165.0392, 78.0], [165.040207, 115.0], [165.041199, 105.0], [165.042206, 65.0], [165.043198, 28.0], [177.039398, 30.0], [177.040497, 40.0], [177.041595, 33.0], [195.044296, 20.0], [195.045593, 33.0], [195.046906, 112.0], [195.048203, 371.0], [195.0495, 695.0], [195.050797, 999.0], [195.052094, 888.0], [195.053406, 546.0], [195.054703, 231.0], [195.056, 63.0], [195.057297, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetyl-2-hydroxybenzoic acid (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:5650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335080", "EXTRACTSCAN": "13541", "SCANS": "13541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-32ea72c4475406200f7d"}, "peaks": [[93.031502, 31.0], [108.021896, 158.0], [121.029099, 107.0], [123.045998, 90.0], [134.039505, 38.0], [135.045105, 999.0], [136.055206, 139.0], [151.079803, 107.0], [179.035599, 491.0], [179.048492, 159.0], [180.039902, 138.0], [195.065002, 106.0], [224.035599, 32.0], [239.043198, 34.0], [239.055603, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 494.289 Da; putative annotation: N/A; putative formula: C28H46O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335081", "EXTRACTSCAN": "13542", "SCANS": "13542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-9640201000-f8ce0e50457572f8b8be"}, "peaks": [[54.872501, 207.0], [55.873699, 185.0], [57.628899, 168.0], [59.012901, 869.0], [66.254501, 189.0], [69.079399, 182.0], [71.012901, 732.0], [73.028603, 309.0], [73.0541, 191.0], [77.760498, 191.0], [85.028397, 240.0], [89.023399, 391.0], [95.0131, 193.0], [99.008003, 190.0], [101.023598, 999.0], [113.0233, 484.0], [115.602501, 195.0], [123.4646, 189.0], [144.9832, 188.0], [161.0448, 351.0], [164.145096, 201.0], [165.871094, 176.0], [183.832199, 181.0], [204.494598, 180.0], [209.718597, 189.0], [215.2901, 213.0], [217.319702, 264.0], [217.329895, 345.0], [219.613007, 191.0], [232.505005, 208.0], [242.949203, 174.0], [260.345215, 198.0], [303.504303, 359.0], [403.733093, 191.0], [412.209503, 197.0], [463.267914, 358.0], [481.277893, 427.0], [609.323975, 356.0], [627.338013, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,4aR)-6-Hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid (delta mass: 18.0106 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:11725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335082", "EXTRACTSCAN": "13543", "SCANS": "13543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0079000000-0235538f40adfa223b0a"}, "peaks": [[173.546707, 24.0], [175.1129, 13.0], [230.166901, 20.0], [251.180496, 14.0], [253.196396, 24.0], [255.211594, 95.0], [271.20639, 38.0], [273.185791, 13.0], [273.222412, 14.0], [291.196899, 13.0], [299.201294, 801.0], [300.204895, 71.0], [305.2117, 13.0], [314.988586, 14.0], [315.196411, 22.0], [317.211914, 999.0], [318.215088, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 84.9769 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:3260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335083", "EXTRACTSCAN": "13544", "SCANS": "13544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0319500000-44f2d644ebf95568cc17"}, "peaks": [[51.240101, 14.0], [57.686798, 15.0], [61.9869, 17.0], [71.595001, 17.0], [79.013298, 17.0], [89.745399, 19.0], [94.568901, 18.0], [131.085403, 89.0], [142.965805, 22.0], [145.064697, 126.0], [147.080307, 45.0], [175.075607, 71.0], [177.091003, 212.0], [187.074997, 30.0], [189.054993, 40.0], [189.0914, 49.0], [201.055099, 26.0], [203.070602, 87.0], [208.660004, 22.0], [210.042892, 19.0], [276.151093, 19.0], [298.443909, 20.0], [305.121796, 29.0], [307.169006, 32.0], [319.133911, 68.0], [323.128204, 156.0], [335.165192, 985.0], [379.154785, 310.0], [423.144806, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (delta mass: 35.9758 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_25:scan:2241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335084", "EXTRACTSCAN": "13545", "SCANS": "13545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1144090000-b7a2e329d3b20bd7563f"}, "peaks": [[64.162598, 15.0], [76.967903, 15.0], [78.082703, 18.0], [83.640297, 18.0], [87.287201, 19.0], [90.817101, 16.0], [93.905296, 16.0], [119.713501, 18.0], [127.086601, 24.0], [140.070496, 46.0], [188.254898, 17.0], [194.1539, 18.0], [201.538101, 20.0], [209.879501, 18.0], [217.1539, 19.0], [223.143707, 83.0], [227.139297, 26.0], [235.6539, 18.0], [242.1194, 27.0], [243.134705, 246.0], [276.172394, 32.0], [310.212799, 199.0], [310.24649, 23.0], [311.197388, 21.0], [328.224091, 175.0], [347.19809, 41.0], [495.250488, 22.0], [571.349976, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 482.2524 Da; putative annotation: N/A; putative formula: C26H42O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:1707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335085", "EXTRACTSCAN": "13546", "SCANS": "13546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-b8e0ef3e70286434e66d"}, "peaks": [[59.012402, 53.0], [61.073799, 16.0], [73.028099, 341.0], [79.403297, 16.0], [84.022202, 15.0], [87.043701, 310.0], [96.958801, 82.0], [105.212997, 17.0], [111.492401, 17.0], [116.927101, 84.0], [117.042099, 21.0], [117.054398, 999.0], [117.060699, 21.0], [117.3256, 20.0], [122.514999, 18.0], [148.772598, 18.0], [169.754395, 18.0], [191.759506, 19.0], [200.697296, 18.0], [267.700012, 20.0], [307.324005, 18.0], [535.16272, 21.0], [536.807983, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 808.3875 Da; putative annotation: N/A; putative formula: C54H52N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1001.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN12d:scan:16574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335086", "EXTRACTSCAN": "13547", "SCANS": "13547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kl-4900000010-350abb217aaff09d73a7"}, "peaks": [[71.0121, 191.0], [72.991402, 578.0], [73.027702, 26.0], [75.007103, 45.0], [85.027702, 331.0], [87.007103, 45.0], [89.022598, 81.0], [92.186897, 31.0], [92.193001, 53.0], [93.270599, 22.0], [95.012199, 113.0], [99.007202, 49.0], [101.022697, 135.0], [103.001999, 200.0], [105.0177, 213.0], [113.022697, 972.0], [113.0308, 34.0], [114.0261, 47.0], [116.9814, 16.0], [128.418106, 14.0], [129.017899, 63.0], [131.033203, 103.0], [133.012497, 59.0], [146.839798, 15.0], [157.012802, 37.0], [161.007599, 287.0], [163.023605, 35.0], [175.023407, 198.0], [176.026901, 16.0], [177.039001, 25.0], [193.007797, 23.0], [193.034103, 999.0], [205.035004, 30.0], [249.024399, 58.0], [288.704987, 14.0], [330.458588, 15.0], [337.04361, 28.0], [663.373779, 43.0], [839.405273, 472.0], [895.3974, 67.0], [983.405518, 24.0], [1001.420715, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 488.1424 Da; putative annotation: N/A; putative formula: C15H28N4O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:4965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335087", "EXTRACTSCAN": "13548", "SCANS": "13548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3291100000-7a25bf3baa8a2fe8f0a3"}, "peaks": [[69.0345, 86.0], [71.050102, 183.0], [94.925301, 88.0], [121.029503, 80.0], [149.097504, 70.0], [177.091797, 135.0], [221.082001, 999.0], [317.1362, 174.0], [465.150787, 141.0], [582.400879, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 235.1139 Da; putative annotation: N/A; putative formula: C12H17N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-SA3-CC:scan:5130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335088", "EXTRACTSCAN": "13549", "SCANS": "13549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9602000000-14674db7fdd8c81e7b9b"}, "peaks": [[58.004398, 93.0], [59.010201, 55.0], [59.012402, 605.0], [60.015701, 90.0], [67.938202, 75.0], [71.012299, 577.0], [72.015602, 162.0], [72.991798, 102.0], [83.288597, 66.0], [84.625702, 55.0], [87.007896, 82.0], [89.022903, 795.0], [90.026199, 213.0], [92.110497, 69.0], [93.246399, 67.0], [96.959099, 71.0], [101.022903, 582.0], [101.672401, 79.0], [102.026199, 226.0], [113.022903, 256.0], [114.026199, 229.0], [119.033699, 516.0], [120.0373, 209.0], [138.936401, 69.0], [154.585007, 70.0], [228.746704, 77.0], [324.138306, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 102.0324 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_1_HILICneg:scan:12328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335089", "EXTRACTSCAN": "13550", "SCANS": "13550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-7590000000-71cdbe39a313a85d29ae"}, "peaks": [[47.0392, 72.0], [48.125801, 62.0], [59.013901, 734.0], [68.4533, 69.0], [70.248299, 63.0], [71.014198, 260.0], [85.0298, 154.0], [89.024498, 344.0], [95.671501, 69.0], [101.0243, 423.0], [113.024803, 190.0], [118.969704, 147.0], [119.035599, 121.0], [125.900703, 104.0], [133.458603, 70.0], [139.248398, 69.0], [163.926193, 69.0], [190.991592, 70.0], [221.067307, 999.0], [240.9897, 217.0], [260.993713, 144.0], [270.940308, 75.0], [276.60199, 75.0], [280.980286, 573.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 119.0454 Da; putative annotation: N/A; putative formula: CH5N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:18473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335090", "EXTRACTSCAN": "13551", "SCANS": "13551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-1389f9d4e2c012a8cd27"}, "peaks": [[57.033199, 15.0], [65.001801, 42.0], [81.033203, 72.0], [83.012398, 104.0], [107.012497, 69.0], [109.028198, 37.0], [123.0439, 314.0], [125.023201, 268.0], [135.0439, 410.0], [136.047394, 40.0], [151.002594, 388.0], [152.005798, 43.0], [161.059601, 11.0], [167.033997, 999.0], [179.034607, 13.0], [245.081406, 21.0], [271.060791, 48.0], [287.056305, 82.0], [288.059692, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Orcinol .beta.-D-glucoside (delta mass: 572.2258 Da; putative annotation: N/A; putative formula: C30H36O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_RC11_01_8485:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335091", "EXTRACTSCAN": "13552", "SCANS": "13552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-b9f6eae584edded1b7dd"}, "peaks": [[113.025398, 28.0], [123.045898, 999.0], [124.0485, 37.0], [143.035095, 12.0], [159.026794, 28.0], [161.045197, 413.0], [285.099304, 229.0], [286.102814, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 43.0058 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G4:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335092", "EXTRACTSCAN": "13553", "SCANS": "13553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-9503100000-6fea4d8db36475245b83"}, "peaks": [[54.299301, 12.0], [55.0182, 17.0], [57.033798, 22.0], [59.0131, 727.0], [61.254799, 11.0], [71.013199, 542.0], [73.028801, 99.0], [80.811699, 12.0], [83.013397, 50.0], [85.029099, 149.0], [87.0084, 29.0], [89.024002, 635.0], [91.916702, 16.0], [91.921501, 13.0], [95.013603, 37.0], [97.029198, 13.0], [99.008499, 31.0], [101.024101, 722.0], [113.024399, 308.0], [113.0317, 23.0], [119.034798, 268.0], [125.302696, 15.0], [131.035004, 21.0], [143.035004, 42.0], [159.029694, 31.0], [161.0457, 99.0], [179.055298, 34.0], [198.214203, 15.0], [198.886993, 15.0], [295.133606, 78.0], [313.144714, 999.0], [475.197388, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 188.9043 Da; putative annotation: N/A; putative formula: H-1NO7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:10022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335093", "EXTRACTSCAN": "13554", "SCANS": "13554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0frb-3964000000-8da2aa964c8bb19f2eba"}, "peaks": [[50.3871, 38.0], [52.608601, 48.0], [58.972301, 55.0], [59.0131, 150.0], [68.026802, 48.0], [71.013199, 91.0], [72.732697, 43.0], [81.970596, 52.0], [83.049698, 434.0], [88.117897, 52.0], [88.7257, 60.0], [89.024101, 112.0], [91.914597, 59.0], [93.161003, 53.0], [95.013603, 55.0], [101.0243, 50.0], [107.013901, 102.0], [111.777702, 52.0], [123.008698, 150.0], [125.0243, 403.0], [139.374207, 49.0], [153.134598, 50.0], [157.014206, 111.0], [167.183304, 53.0], [169.014008, 999.0], [170.017502, 67.0], [179.542603, 52.0], [189.091995, 918.0], [190.095398, 215.0], [217.706497, 54.0], [249.0401, 59.0], [254.168396, 62.0], [268.683014, 58.0], [275.019806, 229.0], [295.133606, 948.0], [296.137299, 489.0], [297.140015, 108.0], [298.984589, 64.0], [299.990387, 116.0], [300.998688, 889.0], [302.002289, 198.0], [316.03299, 318.0], [391.031189, 151.0], [392.038208, 167.0], [433.9552, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 42.0208 Da; putative annotation: N/A; putative formula: CH2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "150.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7248:QC1-Top5_neg:scan:3328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335094", "EXTRACTSCAN": "13555", "SCANS": "13555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pc0-5900000000-61e3ce528fb649c486aa"}, "peaks": [[51.500301, 59.0], [58.028599, 68.0], [65.013, 418.0], [65.997101, 619.0], [66.008202, 256.0], [67.000801, 66.0], [67.028603, 422.0], [69.007797, 77.0], [79.0289, 74.0], [81.044403, 639.0], [82.028503, 191.0], [82.039597, 463.0], [83.023697, 344.0], [83.851303, 56.0], [91.0289, 284.0], [92.024101, 147.0], [95.023697, 73.0], [97.039398, 78.0], [104.024399, 91.0], [106.039803, 748.0], [107.023697, 269.0], [107.035103, 76.0], [107.043198, 72.0], [108.018997, 265.0], [108.044197, 120.0], [108.055298, 767.0], [109.039497, 625.0], [109.050697, 82.0], [121.050697, 343.0], [122.034698, 380.0], [123.0187, 361.0], [123.055199, 191.0], [149.034897, 152.0], [149.044998, 557.0], [149.082108, 214.0], [150.0298, 670.0], [150.066299, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 343.8111 Da; putative annotation: N/A; putative formula: C4H8S9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:3240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335095", "EXTRACTSCAN": "13556", "SCANS": "13556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2429000000-f9f8a376ebd9e28906fc"}, "peaks": [[59.011002, 12.0], [59.012501, 208.0], [60.0158, 14.0], [61.987, 29.0], [71.012497, 56.0], [78.957703, 25.0], [89.023003, 184.0], [90.026497, 16.0], [97.7192, 27.0], [101.023102, 56.0], [113.022903, 48.0], [115.038803, 73.0], [118.968399, 15.0], [119.033699, 117.0], [120.037102, 16.0], [121.028198, 111.0], [141.015503, 25.0], [143.034195, 46.0], [149.0448, 10.0], [152.994507, 43.0], [161.044296, 56.0], [171.102005, 28.0], [179.054901, 249.0], [180.059097, 83.0], [221.1185, 65.0], [253.217606, 38.0], [255.232407, 58.0], [279.232605, 26.0], [281.248596, 99.0], [282.253113, 14.0], [283.265808, 127.0], [284.2677, 57.0], [303.232513, 16.0], [341.108887, 999.0], [341.126587, 13.0], [342.112091, 843.0], [343.113312, 197.0], [343.218903, 12.0], [405.223206, 48.0], [594.121277, 53.0], [595.124512, 58.0], [632.484192, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 162.0552 Da; putative annotation: N/A; putative formula: H6N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:6114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335096", "EXTRACTSCAN": "13557", "SCANS": "13557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i1-9144600000-99b315a9f3a32136fec1"}, "peaks": [[59.011002, 31.0], [62.962601, 15.0], [78.955704, 683.0], [96.967201, 852.0], [101.023399, 23.0], [119.032799, 15.0], [138.975494, 77.0], [150.977097, 15.0], [161.046295, 15.0], [168.989197, 67.0], [174.988205, 23.0], [191.024704, 15.0], [198.998093, 74.0], [222.999603, 85.0], [241.013901, 52.0], [259.019409, 707.0], [277.034485, 15.0], [301.036896, 50.0], [343.046387, 302.0], [361.052307, 459.0], [403.073792, 46.0], [419.77179, 15.0], [421.07431, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 46.9278 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335097", "EXTRACTSCAN": "13558", "SCANS": "13558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0075-9303000000-c5e740a94f7e75957809"}, "peaks": [[64.969803, 52.0], [71.014297, 220.0], [74.9907, 791.0], [75.151901, 47.0], [79.957298, 302.0], [85.0299, 68.0], [88.974197, 37.0], [89.0243, 959.0], [89.166397, 42.0], [89.327103, 44.0], [90.027802, 48.0], [95.014999, 34.0], [95.951401, 604.0], [96.328903, 31.0], [96.533501, 37.0], [96.960297, 899.0], [97.088402, 38.0], [97.160301, 44.0], [98.963501, 54.0], [99.710999, 33.0], [101.024597, 136.0], [101.412498, 34.0], [113.025299, 220.0], [114.0728, 36.0], [118.9608, 37.0], [119.034897, 460.0], [120.037598, 103.0], [122.228996, 47.0], [124.008499, 52.0], [127.923798, 50.0], [129.529007, 31.0], [131.033997, 36.0], [131.5569, 33.0], [136.988495, 43.0], [161.047607, 74.0], [179.056198, 105.0], [181.061295, 45.0], [260.030396, 35.0], [274.98761, 40.0], [341.110687, 999.0], [341.171295, 44.0], [342.111694, 48.0], [343.114594, 34.0], [344.536591, 46.0], [345.426788, 31.0], [382.804993, 69.0], [388.037994, 157.0], [388.237793, 35.0], [388.338989, 48.0], [388.416199, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 138.1114 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36RM_BESC-351-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run704:scan:3498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335098", "EXTRACTSCAN": "13559", "SCANS": "13559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-288bedcf2c6872d67501"}, "peaks": [[59.013, 68.0], [65.680199, 17.0], [66.231796, 20.0], [66.995499, 21.0], [71.013298, 80.0], [87.781601, 21.0], [89.024101, 269.0], [95.189796, 22.0], [101.024399, 74.0], [101.707802, 24.0], [113.024498, 70.0], [119.0345, 114.0], [120.9963, 68.0], [125.537804, 22.0], [129.055603, 22.0], [137.104507, 999.0], [143.035004, 36.0], [161.045898, 58.0], [179.056198, 165.0], [208.660507, 24.0], [209.111603, 21.0], [211.922104, 21.0], [282.009186, 27.0], [305.546387, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 176.0896 Da; putative annotation: N/A; putative formula: C7H17N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060043:scan:4191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335099", "EXTRACTSCAN": "13560", "SCANS": "13560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0901000000-a770ed3237d01053f624"}, "peaks": [[111.072502, 22.0], [113.033897, 541.0], [124.031403, 24.0], [129.079407, 17.0], [131.076202, 34.0], [137.060303, 13.0], [139.065994, 36.0], [155.183701, 44.0], [157.077698, 115.0], [167.151901, 82.0], [174.987503, 447.0], [177.918198, 14.0], [185.069107, 999.0], [186.181702, 18.0], [192.9767, 191.0], [239.145401, 15.0], [241.159393, 12.0], [260.290405, 14.0], [269.067902, 19.0], [273.142487, 24.0], [276.10321, 67.0], [280.194305, 56.0], [281.200195, 36.0], [299.120605, 20.0], [300.404785, 12.0], [313.116302, 45.0], [315.244507, 11.0], [316.093903, 32.0], [317.050415, 29.0], [342.31189, 37.0], [343.115387, 270.0], [344.099792, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 230.1682 Da; putative annotation: N/A; putative formula: C9H22N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D9_498:scan:1068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335100", "EXTRACTSCAN": "13561", "SCANS": "13561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-5923000000-4e75b87cb468cce31494"}, "peaks": [[58.448101, 301.0], [59.013, 646.0], [69.567497, 310.0], [71.013298, 558.0], [81.634102, 326.0], [89.023903, 556.0], [100.311096, 332.0], [101.024399, 366.0], [113.0242, 552.0], [117.406998, 369.0], [119.035103, 399.0], [137.495102, 364.0], [154.636993, 398.0], [161.045898, 904.0], [183.268707, 373.0], [215.753098, 375.0], [227.165207, 581.0], [299.231903, 373.0], [308.150391, 380.0], [389.217987, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 183.972 Da; putative annotation: N/A; putative formula: N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_T2:scan:732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335101", "EXTRACTSCAN": "13562", "SCANS": "13562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xu-4900000000-fd83cce45db85742ce38"}, "peaks": [[65.039803, 56.0], [67.018898, 30.0], [79.019402, 21.0], [79.957802, 131.0], [80.965797, 19.0], [81.948799, 18.0], [81.953697, 331.0], [81.961998, 46.0], [82.961502, 50.0], [91.056198, 106.0], [91.9748, 33.0], [92.059601, 10.0], [93.0355, 478.0], [93.041603, 19.0], [94.038902, 53.0], [95.041496, 10.0], [119.051598, 924.0], [119.058998, 14.0], [120.054901, 110.0], [121.030899, 999.0], [121.038002, 18.0], [121.056396, 56.0], [122.034203, 138.0], [123.035698, 83.0], [133.030197, 11.0], [135.046494, 242.0], [136.049606, 30.0], [137.052597, 16.0], [147.046402, 35.0], [241.087708, 121.0], [243.0923, 44.0], [266.926788, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGALACTOSAMINE (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:4233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335102", "EXTRACTSCAN": "13563", "SCANS": "13563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9600000000-f85ff6e3518041c4e72e"}, "peaks": [[71.013298, 39.0], [71.013603, 53.0], [71.013901, 43.0], [78.958603, 46.0], [78.959, 63.0], [78.959297, 52.0], [78.959602, 31.0], [79.956398, 54.0], [79.956703, 122.0], [79.9571, 196.0], [79.957397, 214.0], [79.957703, 145.0], [79.958099, 75.0], [80.964302, 90.0], [80.9646, 187.0], [80.964897, 291.0], [80.965302, 295.0], [80.965599, 191.0], [80.966003, 92.0], [96.958199, 31.0], [96.958603, 96.0], [96.959099, 330.0], [96.959503, 659.0], [96.959999, 999.0], [96.960403, 959.0], [96.960899, 608.0], [96.961304, 281.0], [96.9618, 79.0], [100.039398, 72.0], [100.039902, 135.0], [100.040398, 196.0], [100.040802, 176.0], [100.041298, 108.0], [100.041801, 46.0], [101.024002, 42.0], [101.024498, 54.0], [101.025002, 41.0], [130.050995, 30.0], [138.968307, 100.0], [138.969101, 340.0], [138.969894, 613.0], [138.970703, 840.0], [138.971405, 696.0], [138.972198, 419.0], [138.973007, 164.0], [138.973801, 53.0], [180.979904, 47.0], [180.981094, 65.0], [180.982193, 55.0], [180.983398, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 125.8414 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.887000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D7:scan:208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335103", "EXTRACTSCAN": "13564", "SCANS": "13564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-9400000000-58ddb449a3fb3d5d1a5f"}, "peaks": [[58.005798, 16.0], [59.013599, 527.0], [71.013802, 376.0], [72.992996, 16.0], [73.029503, 16.0], [78.959, 547.0], [83.013901, 15.0], [85.029404, 34.0], [87.008797, 15.0], [89.024399, 485.0], [94.925003, 494.0], [96.921997, 336.0], [96.960701, 50.0], [96.969498, 999.0], [101.024399, 260.0], [113.0243, 75.0], [119.034897, 87.0], [131.035004, 84.0], [136.917694, 307.0], [149.045502, 374.0], [154.928299, 906.0], [179.056, 19.0], [198.918396, 40.0], [236.866302, 46.0], [238.863205, 27.0], [239.076797, 84.0], [256.876312, 105.0], [275.053986, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 136.3481 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "997.898000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DE2-1-4:scan:3533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335104", "EXTRACTSCAN": "13565", "SCANS": "13565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0040010090-5b954bf5b8e70e2160d5"}, "peaks": [[152.996094, 32.0], [170.287796, 18.0], [181.339203, 14.0], [183.403397, 13.0], [185.028, 36.0], [208.690796, 12.0], [212.095505, 13.0], [223.015198, 12.0], [231.158401, 14.0], [231.562698, 13.0], [237.973602, 16.0], [238.025803, 29.0], [241.0121, 81.0], [241.555603, 17.0], [248.200897, 14.0], [255.233704, 24.0], [255.827896, 14.0], [265.147491, 28.0], [281.072205, 13.0], [281.249298, 241.0], [282.252106, 29.0], [284.509399, 15.0], [303.449005, 26.0], [417.242188, 94.0], [579.294189, 127.0], [679.740784, 15.0], [695.984497, 21.0], [726.548706, 16.0], [728.302185, 17.0], [742.539795, 19.0], [743.539978, 21.0], [745.557617, 19.0], [803.518005, 17.0], [811.536926, 19.0], [861.551697, 999.0], [863.563171, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 300.0845 Da; putative annotation: N/A; putative formula: C13H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:4767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335105", "EXTRACTSCAN": "13566", "SCANS": "13566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9300000000-3f90c0d490f172cb89c6"}, "peaks": [[55.0182, 49.0], [57.033901, 37.0], [58.005299, 161.0], [59.013199, 777.0], [71.013397, 999.0], [72.992699, 217.0], [80.373001, 21.0], [83.013397, 47.0], [85.029198, 202.0], [87.008499, 66.0], [89.0242, 729.0], [95.013702, 79.0], [99.008301, 34.0], [101.024399, 545.0], [113.024597, 270.0], [119.035004, 380.0], [121.029503, 151.0], [123.045197, 64.0], [137.024399, 28.0], [149.777802, 22.0], [168.043198, 54.0], [245.203094, 24.0], [389.109009, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 309.1734 Da; putative annotation: N/A; putative formula: C13H23N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_54NEG:scan:4160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335106", "EXTRACTSCAN": "13567", "SCANS": "13567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5801090000-f5ad5c4eb7990d0914f0"}, "peaks": [[51.549999, 39.0], [61.275398, 30.0], [62.035702, 35.0], [71.013802, 73.0], [72.992996, 130.0], [74.265198, 34.0], [81.584503, 34.0], [82.117798, 33.0], [85.029503, 144.0], [89.0243, 46.0], [95.917099, 35.0], [101.024498, 67.0], [103.003899, 83.0], [107.550903, 36.0], [113.024696, 270.0], [131.035202, 76.0], [133.014404, 60.0], [143.050293, 69.0], [152.531097, 44.0], [155.454407, 32.0], [175.024796, 42.0], [193.036499, 219.0], [215.061493, 37.0], [287.923004, 33.0], [288.193298, 40.0], [308.166901, 82.0], [331.5271, 33.0], [502.210785, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 432.0511 Da; putative annotation: N/A; putative formula: C12H20N2O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335107", "EXTRACTSCAN": "13568", "SCANS": "13568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300200000-21263008be22abe40d3d"}, "peaks": [[56.949699, 127.0], [59.013599, 533.0], [70.349197, 110.0], [70.530899, 109.0], [71.013802, 547.0], [72.993103, 623.0], [73.029503, 166.0], [78.959099, 265.0], [81.592903, 125.0], [85.029701, 268.0], [89.024696, 183.0], [94.855103, 123.0], [96.970497, 153.0], [97.214699, 117.0], [103.004402, 166.0], [106.5047, 116.0], [113.025703, 298.0], [141.798904, 148.0], [165.845596, 122.0], [193.035599, 236.0], [198.381699, 118.0], [223.964798, 128.0], [241.192093, 177.0], [354.474609, 130.0], [409.058685, 999.0], [566.366882, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(18:0_20:3) - [2-[icosa-5.8.11-trienoyloxy]-3-(octadecanoyloxy)propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 757.5641 Da; putative annotation: N/A; putative formula: C41H79N3O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1645.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC28_MSMS_950_2000:scan:3245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335108", "EXTRACTSCAN": "13569", "SCANS": "13569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0010000090-7e81d3f0a53cfdd7099b"}, "peaks": [[152.996002, 37.0], [223.001602, 19.0], [241.0121, 71.0], [283.264404, 147.0], [284.2677, 16.0], [305.248901, 84.0], [836.543823, 21.0], [837.549622, 13.0], [887.566589, 999.0], [888.569519, 299.0], [889.570984, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 170.013 Da; putative annotation: N/A; putative formula: C7H7O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:2739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335109", "EXTRACTSCAN": "13570", "SCANS": "13570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-5924030000-f02d5f30fd23d0facf79"}, "peaks": [[59.013302, 121.0], [69.315498, 76.0], [71.013397, 368.0], [73.028999, 108.0], [86.308998, 90.0], [87.008499, 86.0], [89.0242, 339.0], [91.019402, 111.0], [93.034203, 134.0], [98.471802, 86.0], [101.024399, 201.0], [113.024696, 148.0], [115.5159, 88.0], [119.035301, 225.0], [121.029602, 110.0], [122.566299, 84.0], [125.024101, 147.0], [131.051697, 83.0], [137.024002, 201.0], [143.035095, 124.0], [151.039902, 747.0], [179.055603, 207.0], [203.035706, 140.0], [220.8349, 100.0], [221.065704, 189.0], [239.917297, 98.0], [287.019592, 248.0], [305.848511, 108.0], [323.098389, 624.0], [349.203186, 122.0], [359.073395, 214.0], [440.602295, 94.0], [475.145905, 97.0], [511.122009, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 846.2857 Da; putative annotation: N/A; putative formula: C44H50N2O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:47:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335110", "EXTRACTSCAN": "13571", "SCANS": "13571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-4910000000-b1cb8f03f76f92422b66"}, "peaks": [[71.014, 389.0], [73.029701, 172.0], [81.034897, 19.0], [83.014297, 97.0], [85.030197, 38.0], [87.0093, 44.0], [89.025002, 249.0], [95.014503, 40.0], [97.030296, 175.0], [101.025398, 640.0], [113.025703, 161.0], [115.041, 50.0], [119.035698, 100.0], [125.025002, 46.0], [131.035202, 29.0], [143.034607, 136.0], [161.044495, 999.0], [179.054092, 356.0], [179.069901, 11.0], [221.065994, 310.0], [263.077393, 95.0], [281.086914, 53.0], [341.109406, 76.0], [383.119385, 142.0], [425.130493, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 217.9799 Da; putative annotation: N/A; putative formula: C7H7O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335111", "EXTRACTSCAN": "13572", "SCANS": "13572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6931000000-f2b76fc6141163be0c20"}, "peaks": [[55.870098, 62.0], [77.267799, 69.0], [85.028, 791.0], [87.007301, 485.0], [89.930397, 71.0], [111.007202, 999.0], [127.722801, 84.0], [129.018097, 268.0], [150.676498, 76.0], [151.000107, 468.0], [191.018707, 300.0], [228.420593, 96.0], [228.442596, 67.0], [235.007507, 233.0], [249.023895, 100.0], [260.987488, 128.0], [275.003601, 132.0], [307.908508, 70.0], [314.725891, 82.0], [365.008911, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 222.161 Da; putative annotation: N/A; putative formula: C14H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335112", "EXTRACTSCAN": "13573", "SCANS": "13573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9100100000-37e79b5d0d85ca9e458c"}, "peaks": [[51.237701, 151.0], [52.5807, 122.0], [53.953602, 146.0], [54.151299, 114.0], [55.5485, 120.0], [58.045799, 117.0], [59.012501, 717.0], [71.012299, 698.0], [72.9916, 648.0], [73.027702, 162.0], [75.007202, 567.0], [77.115303, 136.0], [85.028, 999.0], [87.007401, 441.0], [89.023102, 289.0], [91.793404, 185.0], [99.006798, 168.0], [101.023903, 183.0], [103.002403, 169.0], [104.355202, 149.0], [113.023201, 554.0], [155.363403, 141.0], [219.899704, 149.0], [239.164505, 315.0], [247.541794, 147.0], [331.489807, 223.0], [413.498505, 164.0], [415.193298, 912.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 250.121 Da; putative annotation: N/A; putative formula: C7H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335113", "EXTRACTSCAN": "13574", "SCANS": "13574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9880000000-dc15f53746680484eb2b"}, "peaks": [[55.017502, 25.0], [57.0331, 37.0], [57.700901, 20.0], [59.012402, 233.0], [71.012398, 175.0], [71.907501, 18.0], [72.9916, 127.0], [73.027901, 28.0], [75.007301, 75.0], [81.180099, 19.0], [81.541702, 24.0], [85.028, 410.0], [85.198097, 19.0], [87.007401, 39.0], [89.022903, 60.0], [91.794701, 25.0], [95.012398, 82.0], [99.007004, 98.0], [101.022903, 55.0], [103.002197, 77.0], [110.962402, 20.0], [113.023003, 380.0], [115.002502, 46.0], [117.018501, 23.0], [131.033203, 23.0], [143.944199, 19.0], [148.854294, 20.0], [163.112, 23.0], [163.880707, 20.0], [175.023895, 34.0], [179.130798, 13.0], [179.143204, 650.0], [193.034302, 68.0], [223.133408, 999.0], [267.124207, 338.0], [293.491089, 22.0], [443.155396, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 190.0475 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E34_NEG:scan:102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335114", "EXTRACTSCAN": "13575", "SCANS": "13575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9300000000-5b00b1b3c9a146e969d4"}, "peaks": [[53.812801, 186.0], [59.012402, 602.0], [60.871799, 175.0], [68.808197, 187.0], [69.033203, 236.0], [70.849503, 470.0], [71.012497, 826.0], [72.991699, 926.0], [73.028, 470.0], [75.007599, 224.0], [76.531502, 217.0], [76.751701, 195.0], [78.957603, 225.0], [80.963898, 294.0], [85.028099, 841.0], [87.007301, 570.0], [101.022903, 269.0], [113.023102, 999.0], [129.018005, 372.0], [131.033401, 587.0], [175.023697, 337.0], [200.234894, 201.0], [237.6185, 245.0], [290.1987, 219.0], [383.122803, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 240.0638 Da; putative annotation: N/A; putative formula: C11H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:2703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335115", "EXTRACTSCAN": "13576", "SCANS": "13576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9630000000-d0b8f835cd7abf3e5c73"}, "peaks": [[53.272202, 192.0], [54.5023, 198.0], [56.200298, 170.0], [59.012699, 999.0], [59.014999, 201.0], [60.350899, 227.0], [61.209702, 190.0], [68.997002, 394.0], [71.012703, 493.0], [73.028198, 198.0], [89.023102, 545.0], [99.007896, 224.0], [101.023003, 490.0], [121.027397, 256.0], [135.128098, 208.0], [137.059799, 476.0], [153.054398, 212.0], [181.048294, 312.0], [194.104599, 201.0], [195.065598, 614.0], [206.136505, 211.0], [216.0159, 209.0], [239.055496, 270.0], [257.066101, 349.0], [285.3815, 228.0], [293.547699, 194.0], [315.993103, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 528.4399 Da; putative annotation: N/A; putative formula: C32H64OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "836.539000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-GM_n:scan:3965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335116", "EXTRACTSCAN": "13577", "SCANS": "13577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5893000000-ee437f51e1a3503eb7e9"}, "peaks": [[83.013, 125.0], [87.007896, 991.0], [89.0233, 157.0], [99.240303, 105.0], [100.038902, 96.0], [100.932602, 258.0], [101.0233, 275.0], [113.023201, 117.0], [115.9198, 285.0], [119.009102, 116.0], [119.033897, 207.0], [139.665604, 98.0], [142.050293, 164.0], [158.973999, 192.0], [170.0457, 262.0], [188.758606, 104.0], [241.2173, 749.0], [262.092987, 175.0], [270.950806, 106.0], [283.240814, 238.0], [290.087799, 999.0], [305.022186, 247.0], [327.232086, 431.0], [329.247406, 188.0], [708.785278, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:1:scan:2803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335117", "EXTRACTSCAN": "13578", "SCANS": "13578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-1910000000-dbd59c0ad583dd1462e2"}, "peaks": [[81.034798, 35.0], [81.161003, 20.0], [82.030296, 332.0], [92.051102, 27.0], [94.0308, 133.0], [101.981903, 999.0], [108.0467, 526.0], [110.025902, 20.0], [112.041702, 120.0], [114.057098, 143.0], [124.041199, 74.0], [125.9814, 224.0], [127.997498, 39.0], [136.040497, 688.0], [168.065308, 116.0], [174.672897, 20.0], [177.955505, 25.0], [198.039795, 36.0], [240.041702, 28.0], [268.037598, 180.0], [283.017792, 95.0], [283.062988, 36.0], [283.156708, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 762.3811 Da; putative annotation: N/A; putative formula: C38H70N2OS6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335118", "EXTRACTSCAN": "13579", "SCANS": "13579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-6900000000-109aa9ba36f42f098fb9"}, "peaks": [[71.012398, 264.0], [72.985497, 19.0], [72.991699, 999.0], [73.027901, 90.0], [73.994904, 17.0], [75.007301, 200.0], [83.012299, 18.0], [84.020203, 18.0], [85.022903, 23.0], [85.028099, 405.0], [87.007103, 57.0], [89.023003, 238.0], [91.800797, 24.0], [95.012398, 83.0], [99.007202, 53.0], [101.023003, 182.0], [103.002296, 426.0], [113.0149, 25.0], [113.023003, 955.0], [113.031303, 21.0], [115.0019, 16.0], [129.017899, 56.0], [130.997299, 216.0], [131.033493, 117.0], [133.013199, 81.0], [133.027893, 30.0], [135.0439, 187.0], [151.039001, 26.0], [157.012405, 64.0], [161.0233, 151.0], [162.026505, 17.0], [163.023407, 40.0], [175.023499, 105.0], [179.034195, 113.0], [180.039597, 18.0], [193.016693, 21.0], [193.034302, 446.0], [193.050797, 29.0], [197.044907, 45.0], [269.045105, 49.0], [285.039703, 24.0], [311.055206, 20.0], [408.704498, 16.0], [485.327698, 45.0], [647.378296, 43.0], [648.373108, 17.0], [670.080383, 26.0], [736.935425, 21.0], [823.416016, 66.0], [919.619812, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 404.1189 Da; putative annotation: N/A; putative formula: C15H24N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335119", "EXTRACTSCAN": "13580", "SCANS": "13580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-d0ec70d578f265b61459"}, "peaks": [[88.986504, 13.0], [133.028198, 55.0], [134.036499, 32.0], [135.0439, 205.0], [137.023193, 36.0], [139.038696, 11.0], [161.0233, 106.0], [177.018295, 13.0], [178.026703, 21.0], [179.033997, 329.0], [193.049698, 999.0], [194.052902, 27.0], [325.180695, 21.0], [326.184906, 32.0], [339.050903, 14.0], [373.094086, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU077154 Apigenin|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 135.9753 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_502:scan:8471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335120", "EXTRACTSCAN": "13581", "SCANS": "13581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2490000000-d273e4fffe82b1f6b7db"}, "peaks": [[55.512199, 72.0], [57.085899, 80.0], [66.247299, 77.0], [67.0373, 77.0], [70.693497, 68.0], [86.018204, 80.0], [91.909401, 119.0], [96.912598, 76.0], [96.960403, 86.0], [124.792, 88.0], [140.389999, 78.0], [153.070404, 96.0], [181.066498, 227.0], [182.037598, 175.0], [185.060394, 121.0], [192.826401, 87.0], [197.060593, 244.0], [210.033096, 97.0], [224.047699, 219.0], [225.055695, 999.0], [227.034805, 115.0], [240.041, 106.0], [241.050903, 405.0], [258.039001, 75.0], [269.045288, 296.0], [370.885193, 102.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 122.0366 Da; putative annotation: N/A; putative formula: C7H6O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:1992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335121", "EXTRACTSCAN": "13582", "SCANS": "13582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-2910000000-8694712cd09985e23207"}, "peaks": [[57.033901, 59.0], [59.013199, 27.0], [65.0028, 14.0], [81.034302, 201.0], [83.013603, 232.0], [95.050003, 17.0], [99.045097, 10.0], [99.925499, 11.0], [107.014198, 14.0], [109.029503, 73.0], [123.045303, 610.0], [125.024498, 361.0], [135.045395, 91.0], [151.003494, 41.0], [161.060699, 22.0], [167.035095, 999.0], [187.0401, 12.0], [203.071503, 14.0], [245.082794, 40.0], [271.061615, 70.0], [289.071899, 321.0], [289.125885, 14.0], [289.164398, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 192.9178 Da; putative annotation: N/A; putative formula: CH-1N5OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.963000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201904_SW_2039_neg:scan:5179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335122", "EXTRACTSCAN": "13583", "SCANS": "13583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4901000000-1703e2a361abb25e982e"}, "peaks": [[55.018299, 13.0], [57.034, 12.0], [59.013302, 236.0], [60.016701, 52.0], [71.013496, 678.0], [72.016899, 340.0], [72.992798, 17.0], [73.029198, 238.0], [74.032501, 100.0], [83.013702, 34.0], [84.016998, 21.0], [85.029297, 157.0], [86.0327, 123.0], [87.008698, 43.0], [88.011902, 12.0], [89.0243, 76.0], [90.027702, 31.0], [95.013702, 19.0], [96.016998, 23.0], [97.029404, 17.0], [98.032799, 23.0], [99.008698, 93.0], [100.012199, 65.0], [101.0243, 518.0], [102.027702, 415.0], [113.024399, 331.0], [114.027702, 375.0], [116.906998, 508.0], [117.910301, 49.0], [125.0242, 15.0], [126.027702, 32.0], [143.035004, 41.0], [144.038193, 82.0], [159.029907, 78.0], [160.033203, 157.0], [161.045502, 473.0], [162.048798, 999.0], [189.0401, 58.0], [190.043793, 205.0], [208.730103, 12.0], [226.020599, 15.0], [301.545013, 13.0], [306.954895, 33.0], [307.958191, 265.0], [310.138214, 22.0], [310.174194, 18.0], [336.154999, 13.0], [354.128296, 55.0], [354.164093, 65.0], [354.201202, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 158.0576 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335123", "EXTRACTSCAN": "13584", "SCANS": "13584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7907000000-e969669db0032330451b"}, "peaks": [[71.012299, 258.0], [72.9916, 11.0], [83.012199, 11.0], [85.028, 35.0], [85.064301, 25.0], [87.007202, 195.0], [89.022903, 516.0], [95.012299, 16.0], [101.022903, 290.0], [113.023003, 184.0], [113.059303, 204.0], [119.033501, 210.0], [125.023003, 12.0], [131.033493, 30.0], [139.038498, 28.0], [143.0336, 58.0], [149.0439, 14.0], [157.049301, 15.0], [161.044601, 51.0], [179.054993, 187.0], [341.108704, 999.0], [429.125397, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 402.1675 Da; putative annotation: 6,7-Bis(hydroxymethyl)-1-methoxy-8-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydronaphthalene-2,3-diol; putative formula: C22H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_G9:scan:809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335124", "EXTRACTSCAN": "13585", "SCANS": "13585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-9404500000-93e8f4a90549a26237f5"}, "peaks": [[56.329601, 76.0], [56.3965, 65.0], [58.705898, 72.0], [59.013199, 555.0], [60.329601, 74.0], [71.013496, 429.0], [71.746597, 68.0], [72.0793, 67.0], [77.3321, 67.0], [82.7742, 70.0], [85.029099, 125.0], [89.0242, 437.0], [101.0243, 345.0], [115.039803, 82.0], [118.019501, 72.0], [119.034897, 98.0], [138.032593, 157.0], [153.056198, 316.0], [202.064301, 94.0], [295.566315, 90.0], [345.133392, 100.0], [346.140106, 215.0], [358.137512, 113.0], [359.112213, 111.0], [373.129913, 275.0], [389.124786, 163.0], [404.14621, 372.0], [419.171387, 999.0], [581.224121, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 356.126 Da; putative annotation: (-)-Hydroxymatairesinol; putative formula: C20H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335125", "EXTRACTSCAN": "13586", "SCANS": "13586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-6819050000-b8eefd62644ed398143c"}, "peaks": [[58.005402, 22.0], [59.010601, 13.0], [59.013199, 165.0], [71.013397, 181.0], [72.9925, 29.0], [85.028999, 26.0], [87.008499, 36.0], [89.0242, 370.0], [101.024498, 152.0], [108.0215, 16.0], [113.024498, 122.0], [117.343201, 12.0], [119.035004, 180.0], [121.029198, 13.0], [123.044998, 30.0], [131.034897, 17.0], [133.029495, 12.0], [136.016602, 21.0], [143.035004, 38.0], [147.044601, 13.0], [151.040207, 53.0], [161.045593, 43.0], [161.058594, 11.0], [177.019699, 23.0], [177.055405, 49.0], [178.026505, 14.0], [179.056198, 227.0], [179.070801, 13.0], [179.668701, 12.0], [193.051102, 28.0], [203.070801, 20.0], [264.080505, 35.0], [265.050812, 16.0], [267.064087, 13.0], [280.073608, 47.0], [283.3367, 12.0], [295.098206, 44.0], [307.098297, 13.0], [309.076904, 21.0], [310.082794, 12.0], [325.107788, 36.0], [340.09549, 71.0], [342.642395, 12.0], [343.11969, 11.0], [355.118713, 999.0], [373.131805, 50.0], [475.255707, 14.0], [525.804871, 14.0], [535.181885, 583.0], [535.317383, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 147.0693 Da; putative annotation: 2-Anilinopropanoic acid; putative formula: C9H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS267:Person03_RBC_youth_NEG:scan:237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335126", "EXTRACTSCAN": "13587", "SCANS": "13587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0490000000-6e775f9a51af8fa48a53"}, "peaks": [[101.0252, 43.0], [109.912201, 53.0], [109.913002, 95.0], [109.913902, 112.0], [109.914803, 91.0], [109.915703, 47.0], [144.081207, 43.0], [144.082504, 45.0], [164.067398, 223.0], [164.069, 568.0], [164.070496, 905.0], [164.072098, 999.0], [164.0737, 776.0], [164.075302, 401.0], [164.076904, 109.0], [186.091904, 45.0], [197.330704, 50.0], [197.332794, 92.0], [197.3349, 110.0], [197.337006, 91.0], [197.339096, 50.0], [206.074402, 62.0], [206.076599, 259.0], [206.078903, 545.0], [206.0811, 751.0], [206.083298, 724.0], [206.085602, 479.0], [206.087799, 191.0], [236.084503, 189.0], [236.087296, 482.0], [236.089996, 769.0], [236.092804, 849.0], [236.095505, 658.0], [236.098206, 337.0], [236.100998, 87.0], [260.090912, 54.0], [260.093994, 57.0], [266.100189, 46.0], [266.103485, 48.0], [278.093811, 192.0], [278.09729, 405.0], [278.1008, 556.0], [278.104309, 534.0], [278.107788, 353.0], [278.111389, 143.0], [282.126587, 84.0], [282.130188, 133.0], [282.133789, 147.0], [282.137299, 109.0], [282.1409, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 82.0032 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4C:scan:1618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335127", "EXTRACTSCAN": "13588", "SCANS": "13588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-5890000000-8409507d1021948d6b51"}, "peaks": [[57.103298, 101.0], [60.755699, 111.0], [65.933197, 106.0], [72.008797, 128.0], [72.911697, 116.0], [79.5811, 107.0], [83.392097, 132.0], [134.037003, 169.0], [135.044403, 120.0], [149.730499, 125.0], [152.362106, 106.0], [173.4561, 258.0], [178.151199, 123.0], [193.049698, 185.0], [196.099396, 137.0], [210.077103, 999.0], [217.034607, 148.0], [232.058304, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 598.3357 Da; putative annotation: N/A; putative formula: C34H51N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335128", "EXTRACTSCAN": "13589", "SCANS": "13589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9800026100-1a3313838f5660c01a6a"}, "peaks": [[59.012501, 282.0], [67.657997, 43.0], [67.661903, 93.0], [67.773697, 19.0], [71.012497, 347.0], [73.028099, 138.0], [82.814796, 23.0], [83.012398, 30.0], [85.028099, 134.0], [89.023201, 101.0], [97.027901, 27.0], [99.0075, 57.0], [101.023102, 386.0], [103.038902, 45.0], [113.023201, 192.0], [119.033401, 25.0], [121.165497, 21.0], [143.033493, 46.0], [159.028702, 78.0], [161.044693, 444.0], [163.060898, 49.0], [445.704315, 27.0], [449.416992, 23.0], [507.295105, 295.0], [653.354675, 999.0], [713.373779, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 550.2072 Da; putative annotation: N/A; putative formula: C29H34N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335129", "EXTRACTSCAN": "13590", "SCANS": "13590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n29-4920004000-3dd4144d23bea5d68ce0"}, "peaks": [[59.0126, 454.0], [62.839001, 56.0], [71.012497, 178.0], [73.028198, 143.0], [89.023102, 254.0], [101.0233, 606.0], [103.039299, 287.0], [112.662804, 57.0], [113.570801, 72.0], [119.0336, 156.0], [134.160599, 54.0], [141.3815, 68.0], [143.034103, 229.0], [145.049896, 120.0], [156.846802, 56.0], [163.060501, 522.0], [177.474503, 57.0], [205.070801, 504.0], [277.259705, 62.0], [341.139801, 191.0], [355.295288, 62.0], [490.053314, 65.0], [667.261719, 999.0], [676.263611, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 230.0793 Da; putative annotation: N/A; putative formula: C10H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335130", "EXTRACTSCAN": "13591", "SCANS": "13591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-9731000000-d696c59ec6a0ae8dc325"}, "peaks": [[54.530701, 58.0], [59.013, 202.0], [59.496899, 63.0], [71.012901, 144.0], [72.204399, 67.0], [89.023399, 999.0], [94.0289, 63.0], [96.968597, 379.0], [113.023903, 225.0], [128.034805, 175.0], [131.034103, 836.0], [143.034698, 171.0], [161.0448, 126.0], [174.076202, 57.0], [198.077499, 91.0], [217.119095, 149.0], [247.082306, 555.0], [306.205688, 83.0], [339.153687, 65.0], [379.126587, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 629.195 Da; putative annotation: N/A; putative formula: C40H27N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335131", "EXTRACTSCAN": "13592", "SCANS": "13592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9831201000-adb3cbf16cfac8d58082"}, "peaks": [[59.012699, 753.0], [66.4235, 385.0], [71.012703, 851.0], [85.028198, 442.0], [89.023697, 878.0], [98.447098, 408.0], [101.0233, 690.0], [113.023102, 959.0], [117.018097, 999.0], [131.034393, 538.0], [157.177597, 446.0], [221.187607, 814.0], [221.210495, 636.0], [382.113007, 781.0], [448.131805, 579.0], [479.377899, 423.0], [629.07312, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 102.0684 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL27:scan:751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335132", "EXTRACTSCAN": "13593", "SCANS": "13593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9310000000-f6672354b9ff008db768"}, "peaks": [[55.017899, 175.0], [57.034801, 119.0], [59.014599, 999.0], [68.993401, 65.0], [71.014099, 299.0], [73.029404, 370.0], [73.033096, 67.0], [83.015999, 144.0], [85.0299, 254.0], [87.047997, 368.0], [95.010201, 77.0], [101.0243, 396.0], [115.040497, 338.0], [191.0914, 545.0], [235.166794, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 267.9643 Da; putative annotation: N/A; putative formula: C13O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:7477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335133", "EXTRACTSCAN": "13594", "SCANS": "13594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nbi-6922000000-f8d708a83a65d4b5f954"}, "peaks": [[59.013, 637.0], [67.841301, 54.0], [71.0131, 680.0], [72.771599, 56.0], [73.028801, 188.0], [80.844101, 54.0], [85.028999, 262.0], [87.008301, 77.0], [89.024002, 960.0], [91.913498, 81.0], [99.365501, 55.0], [101.024101, 630.0], [103.675201, 56.0], [104.145599, 79.0], [107.013603, 64.0], [113.0242, 341.0], [119.034798, 157.0], [123.008797, 193.0], [125.0243, 712.0], [131.035004, 149.0], [143.035004, 65.0], [149.0457, 80.0], [151.003403, 85.0], [159.030502, 61.0], [159.930099, 60.0], [161.045395, 346.0], [169.014008, 999.0], [171.393097, 62.0], [175.040298, 112.0], [179.055801, 129.0], [179.107101, 103.0], [191.034698, 133.0], [200.898193, 60.0], [201.019608, 62.0], [204.900894, 58.0], [221.118301, 164.0], [231.029907, 85.0], [247.024094, 77.0], [269.102814, 258.0], [273.00351, 119.0], [274.011108, 106.0], [275.020111, 130.0], [290.289795, 66.0], [300.399414, 63.0], [300.999298, 341.0], [303.348999, 64.0], [328.993896, 216.0], [352.75119, 67.0], [356.989105, 330.0], [447.019897, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 232.0585 Da; putative annotation: N/A; putative formula: C9H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335134", "EXTRACTSCAN": "13595", "SCANS": "13595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-5901000000-a67c6cf5f609af8dce8a"}, "peaks": [[59.012798, 526.0], [71.012802, 363.0], [87.007896, 315.0], [89.0233, 999.0], [89.045898, 188.0], [96.968597, 375.0], [101.023598, 184.0], [105.260399, 198.0], [108.1166, 183.0], [112.114197, 159.0], [113.023499, 303.0], [115.978897, 180.0], [118.430603, 173.0], [128.034607, 639.0], [129.018707, 259.0], [129.037903, 287.0], [131.033798, 227.0], [134.470795, 168.0], [149.9785, 167.0], [154.061096, 212.0], [154.578293, 159.0], [161.044098, 186.0], [171.014099, 288.0], [173.879898, 188.0], [235.156998, 144.0], [305.030701, 217.0], [306.199005, 362.0], [381.099609, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 924.4916 Da; putative annotation: N/A; putative formula: C41H68N10O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1117.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8368:scan:373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335135", "EXTRACTSCAN": "13596", "SCANS": "13596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0900000000-6cafb74bdc6ff0e92d5c"}, "peaks": [[72.993896, 47.0], [83.013802, 19.0], [85.031403, 15.0], [89.0261, 59.0], [94.876999, 11.0], [95.0131, 25.0], [98.111099, 10.0], [101.025703, 108.0], [103.003403, 122.0], [113.0243, 337.0], [117.0411, 10.0], [129.021103, 12.0], [131.034698, 133.0], [133.014496, 144.0], [156.996506, 16.0], [157.016403, 66.0], [158.0224, 12.0], [163.023605, 68.0], [169.017197, 14.0], [175.023804, 57.0], [193.034897, 999.0], [194.039795, 29.0], [235.006195, 13.0], [249.941193, 15.0], [414.628113, 13.0], [439.323792, 15.0], [469.295593, 12.0], [583.296875, 13.0], [618.928101, 11.0], [807.383118, 22.0], [941.478516, 22.0], [1115.449341, 20.0], [1117.502197, 907.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1aS,1bS,2S,5aR,6S,6aS)-6-((6-Deoxy-2-O-((2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl)-.alpha.-L-mannopyranosyl)oxy)-1a-(hydroxymethyl)-1a,1b,2,5a,6,6a-hexahydrooxireno[4,5]cyclopenta[1,2-c]pyran-2-yl .beta.-D-glucopyranoside (delta mass: 670.2217 Da; putative annotation: N/A; putative formula: C27H34N12O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1339.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_GE11_01_8234:scan:270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335136", "EXTRACTSCAN": "13597", "SCANS": "13597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0600009000-c789d46de9f549587aa3"}, "peaks": [[133.028198, 23.0], [135.044006, 118.0], [137.024994, 19.0], [151.036697, 16.0], [161.023605, 410.0], [162.023193, 18.0], [163.038605, 94.0], [179.034393, 208.0], [180.037399, 19.0], [265.071411, 21.0], [307.083099, 17.0], [325.090302, 33.0], [393.116913, 31.0], [669.203918, 999.0], [670.206726, 231.0], [671.209473, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 192.1513 Da; putative annotation: N/A; putative formula: C13H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_E4:scan:994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335137", "EXTRACTSCAN": "13598", "SCANS": "13598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9703000000-0d69b75d9d5838ab2859"}, "peaks": [[57.033901, 133.0], [57.862801, 70.0], [59.010601, 110.0], [59.013199, 999.0], [65.3517, 64.0], [71.013298, 853.0], [71.0494, 87.0], [73.028801, 273.0], [75.008202, 148.0], [82.2118, 73.0], [83.013298, 152.0], [83.049896, 142.0], [85.029198, 436.0], [87.0084, 105.0], [87.045097, 93.0], [89.0242, 266.0], [97.029297, 143.0], [97.065102, 92.0], [99.0084, 112.0], [99.044998, 166.0], [101.0243, 769.0], [109.132103, 94.0], [111.081703, 95.0], [113.024399, 467.0], [113.061401, 90.0], [115.0401, 156.0], [115.076103, 127.0], [119.035004, 124.0], [125.060898, 96.0], [125.097397, 115.0], [141.092804, 222.0], [145.051102, 97.0], [155.1082, 166.0], [161.045807, 331.0], [165.127701, 96.0], [171.102402, 183.0], [185.082794, 100.0], [187.098297, 275.0], [200.970398, 99.0], [201.1129, 154.0], [306.406891, 84.0], [309.174713, 88.0], [309.208405, 141.0], [309.859985, 93.0], [327.217102, 89.0], [329.198212, 145.0], [353.197815, 100.0], [371.167389, 126.0], [371.207001, 781.0], [371.246185, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "692.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-03:scan:3854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335138", "EXTRACTSCAN": "13599", "SCANS": "13599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0013009000-7342c6a0d0ae6646f2a0"}, "peaks": [[53.289001, 12.0], [59.014099, 15.0], [71.845703, 29.0], [183.855103, 11.0], [192.460007, 11.0], [237.2229, 75.0], [245.631699, 11.0], [263.237488, 38.0], [266.247711, 14.0], [268.266113, 14.0], [300.947815, 22.0], [300.987091, 15.0], [347.332397, 69.0], [364.360809, 54.0], [365.344299, 39.0], [388.358093, 46.0], [390.375885, 306.0], [391.377899, 27.0], [406.369507, 39.0], [435.590912, 11.0], [598.592712, 34.0], [614.585571, 38.0], [616.602722, 25.0], [646.614929, 999.0], [647.618225, 174.0], [691.690125, 22.0], [692.617188, 51.0], [692.694824, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_58NEG:scan:619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335139", "EXTRACTSCAN": "13600", "SCANS": "13600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0930000000-1155baa2c95842985d2c"}, "peaks": [[79.957497, 59.0], [93.034798, 71.0], [96.960403, 25.0], [106.042702, 61.0], [127.870598, 23.0], [133.053802, 69.0], [146.061707, 12.0], [148.077301, 999.0], [166.087997, 183.0], [172.992096, 51.0], [246.045303, 524.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 104.0113 Da; putative annotation: N/A; putative formula: C3H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335140", "EXTRACTSCAN": "13601", "SCANS": "13601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2900000000-58d72863b50f543720bb"}, "peaks": [[58.016102, 41.0], [65.916397, 40.0], [71.815002, 46.0], [73.029602, 281.0], [79.957603, 94.0], [80.965401, 120.0], [86.702797, 40.0], [96.960503, 62.0], [99.398102, 51.0], [100.788498, 43.0], [108.0457, 123.0], [110.5522, 39.0], [112.876701, 43.0], [116.427803, 42.0], [120.0457, 531.0], [131.5457, 42.0], [134.061295, 68.0], [136.040894, 54.0], [137.976395, 42.0], [139.580597, 43.0], [147.033096, 289.0], [156.031006, 47.0], [161.048599, 52.0], [162.056595, 999.0], [179.059692, 46.0], [190.051605, 89.0], [194.082993, 49.0], [221.002106, 68.0], [266.140289, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 358.2717 Da; putative annotation: N/A; putative formula: C20H38O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G2_248:scan:2105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335141", "EXTRACTSCAN": "13602", "SCANS": "13602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9701020000-a1124ca295797bc9b716"}, "peaks": [[59.013, 871.0], [59.3148, 120.0], [62.674, 121.0], [64.301003, 124.0], [71.013199, 513.0], [73.676399, 120.0], [83.013397, 151.0], [85.028999, 307.0], [89.024101, 491.0], [93.295303, 147.0], [101.0243, 999.0], [112.423798, 126.0], [113.0243, 256.0], [119.034698, 227.0], [153.820007, 154.0], [161.046005, 208.0], [179.055405, 185.0], [196.231003, 161.0], [205.595001, 132.0], [250.485397, 136.0], [375.274902, 335.0], [467.761505, 150.0], [528.023621, 152.0], [537.326721, 608.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 268.1307 Da; putative annotation: N/A; putative formula: C14H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_B5:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335142", "EXTRACTSCAN": "13603", "SCANS": "13603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-9870000000-2419cb37df8d34c21069"}, "peaks": [[50.487801, 71.0], [51.101799, 65.0], [59.013199, 400.0], [63.1404, 58.0], [71.013298, 211.0], [72.9925, 69.0], [73.029099, 88.0], [76.416603, 73.0], [85.0075, 183.0], [85.029198, 121.0], [89.0242, 458.0], [99.044899, 201.0], [100.867401, 74.0], [101.0242, 168.0], [111.008301, 86.0], [113.024498, 209.0], [123.043999, 72.0], [124.491203, 99.0], [125.096901, 101.0], [136.227798, 78.0], [139.634598, 79.0], [161.097107, 534.0], [173.081604, 118.0], [179.108093, 172.0], [187.098999, 83.0], [205.086502, 144.0], [223.0979, 207.0], [261.134186, 105.0], [267.123596, 999.0], [272.029907, 85.0], [291.141296, 95.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 27.9943 Da; putative annotation: N/A; putative formula: CO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K7_neg2_BR1:scan:517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335143", "EXTRACTSCAN": "13604", "SCANS": "13604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6920000000-e1cabecde82e1e9b07d4"}, "peaks": [[55.0173, 30.0], [57.0331, 248.0], [59.012402, 63.0], [60.991501, 37.0], [67.017303, 23.0], [68.996696, 30.0], [70.839203, 58.0], [71.012398, 207.0], [72.9916, 228.0], [73.028, 111.0], [73.999397, 22.0], [75.007301, 489.0], [83.012398, 231.0], [85.028, 312.0], [87.007301, 70.0], [89.022903, 224.0], [99.007301, 688.0], [100.986603, 121.0], [101.023003, 114.0], [111.007401, 503.0], [112.986702, 314.0], [113.023102, 29.0], [114.994598, 16.0], [115.002403, 262.0], [117.017799, 35.0], [120.926697, 18.0], [127.002403, 22.0], [129.018097, 999.0], [133.013, 222.0], [137.023193, 357.0], [138.026596, 15.0], [142.997406, 162.0], [143.033798, 62.0], [145.013, 174.0], [157.013397, 55.0], [161.059906, 24.0], [162.024796, 68.0], [163.031998, 28.0], [164.071304, 15.0], [173.008194, 150.0], [175.023499, 18.0], [177.048294, 498.0], [190.026993, 15.0], [204.941803, 20.0], [204.972595, 442.0], [205.014099, 45.0], [205.0439, 303.0], [205.0849, 27.0], [205.107605, 27.0], [205.126801, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 369.2523 Da; putative annotation: N/A; putative formula: C21H39NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096855_n:scan:1921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335144", "EXTRACTSCAN": "13605", "SCANS": "13605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-8920000000-68fc12be25cd090ad85d"}, "peaks": [[53.414902, 105.0], [59.012299, 609.0], [62.2449, 120.0], [71.012398, 727.0], [73.027901, 205.0], [85.027802, 164.0], [89.023003, 479.0], [89.620003, 133.0], [101.023003, 722.0], [105.309502, 127.0], [113.023102, 302.0], [119.0336, 220.0], [159.029099, 265.0], [161.044403, 999.0], [210.741196, 161.0], [234.098602, 220.0], [235.905396, 151.0], [264.23349, 135.0], [294.274414, 145.0], [458.315796, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 54.0097 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:39_OS9_M_SAMPLE_Env_D3_Neg:scan:1849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335145", "EXTRACTSCAN": "13606", "SCANS": "13606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u1-2900000000-e452500b8e77ba0d94a7"}, "peaks": [[71.012299, 103.0], [72.9916, 403.0], [79.028801, 120.0], [81.043999, 72.0], [84.007401, 127.0], [86.0233, 142.0], [88.002602, 96.0], [89.013, 96.0], [91.028603, 231.0], [98.0233, 668.0], [98.045502, 77.0], [102.018303, 226.0], [113.033897, 97.0], [114.0186, 86.0], [115.038696, 583.0], [116.024101, 122.0], [116.033897, 283.0], [118.039803, 256.0], [119.023499, 219.0], [120.055603, 105.0], [125.034302, 150.0], [125.0588, 95.0], [125.096703, 90.0], [130.039795, 273.0], [132.055099, 160.0], [133.039795, 730.0], [133.049805, 169.0], [141.029694, 115.0], [142.0401, 153.0], [145.050293, 123.0], [146.035095, 173.0], [147.042404, 237.0], [157.050507, 139.0], [160.0504, 999.0], [169.0504, 137.0], [187.005203, 133.0], [187.036102, 95.0], [187.0616, 413.0], [187.096695, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 196.013 Da; putative annotation: N/A; putative formula: C8H8N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335146", "EXTRACTSCAN": "13607", "SCANS": "13607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-5954000000-d0865f7a37fe78a4412a"}, "peaks": [[59.012299, 278.0], [66.347099, 14.0], [67.122101, 21.0], [67.1259, 165.0], [71.012398, 340.0], [72.9916, 26.0], [75.007301, 16.0], [85.028397, 15.0], [87.007401, 435.0], [89.023003, 606.0], [93.5979, 16.0], [95.0121, 24.0], [99.007202, 56.0], [101.023003, 199.0], [106.9888, 18.0], [111.007301, 87.0], [113.023003, 331.0], [116.927101, 132.0], [118.925697, 16.0], [119.0336, 181.0], [125.022697, 18.0], [129.018097, 365.0], [131.0336, 70.0], [141.018005, 72.0], [142.320297, 14.0], [143.0336, 145.0], [155.011002, 27.0], [159.029099, 123.0], [161.044403, 271.0], [177.0392, 92.0], [177.499496, 16.0], [179.055099, 661.0], [190.5634, 15.0], [197.021698, 186.0], [213.0168, 81.0], [219.0504, 194.0], [232.923599, 24.0], [236.104904, 14.0], [249.060699, 70.0], [274.880615, 821.0], [275.881897, 15.0], [291.070892, 34.0], [292.891205, 565.0], [314.771088, 15.0], [314.836212, 32.0], [314.873108, 999.0], [332.883789, 141.0], [356.854706, 34.0], [374.863098, 292.0], [375.068695, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 246.1467 Da; putative annotation: N/A; putative formula: C12H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B10_92:scan:1353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335147", "EXTRACTSCAN": "13608", "SCANS": "13608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9411100000-0c4f03053eaef3883044"}, "peaks": [[51.437599, 118.0], [59.013, 999.0], [61.604401, 138.0], [71.0131, 649.0], [85.028999, 350.0], [89.024101, 594.0], [101.0242, 761.0], [113.024399, 300.0], [119.0345, 300.0], [163.906799, 165.0], [263.149414, 338.0], [329.010895, 152.0], [392.538605, 165.0], [425.201904, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 152.0315 Da; putative annotation: N/A; putative formula: C4H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:1909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335148", "EXTRACTSCAN": "13609", "SCANS": "13609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05vt-0389800000-2a65620f6056caeaccbb"}, "peaks": [[80.963303, 40.0], [119.041, 24.0], [119.051201, 48.0], [123.047401, 61.0], [147.047897, 67.0], [161.0504, 56.0], [163.075897, 99.0], [166.021194, 43.0], [175.039093, 176.0], [188.044403, 76.0], [189.058105, 145.0], [205.049103, 48.0], [219.083893, 82.0], [223.136398, 33.0], [251.083893, 53.0], [252.070908, 70.0], [253.087708, 35.0], [261.090515, 89.0], [265.087891, 36.0], [267.106293, 253.0], [277.099701, 74.0], [279.099487, 185.0], [281.243103, 56.0], [295.096802, 999.0], [307.099213, 311.0], [325.105408, 320.0], [339.088104, 845.0], [369.104004, 575.0], [377.192688, 65.0], [379.077209, 65.0], [379.133789, 65.0], [405.253693, 45.0], [405.266205, 167.0], [415.32251, 158.0], [421.252289, 23.0], [423.167389, 68.0], [423.217102, 91.0], [423.273499, 513.0], [459.061188, 47.0], [459.127899, 451.0], [459.171814, 71.0], [459.246094, 142.0], [459.27951, 142.0], [459.313293, 214.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 224.0342 Da; putative annotation: N/A; putative formula: C11H4N4O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335149", "EXTRACTSCAN": "13610", "SCANS": "13610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9703000000-af7a77ee90a7e2bf8ebe"}, "peaks": [[57.0336, 133.0], [59.012798, 520.0], [71.012901, 520.0], [72.992104, 295.0], [73.028503, 538.0], [75.007896, 123.0], [78.958, 337.0], [79.956299, 109.0], [80.964302, 169.0], [83.012901, 107.0], [85.028397, 362.0], [87.007698, 413.0], [89.023499, 201.0], [91.936401, 101.0], [96.959099, 411.0], [96.968597, 191.0], [97.028503, 177.0], [99.007797, 183.0], [101.023399, 631.0], [103.073097, 97.0], [111.007896, 137.0], [112.984703, 100.0], [113.023499, 442.0], [123.044098, 102.0], [125.023697, 156.0], [127.039398, 138.0], [128.034698, 121.0], [131.034103, 100.0], [135.080505, 98.0], [137.059998, 120.0], [138.055298, 156.0], [143.034302, 119.0], [161.044907, 999.0], [163.112106, 106.0], [164.108002, 92.0], [175.075806, 94.0], [177.076294, 142.0], [191.107498, 147.0], [193.071503, 126.0], [205.087708, 89.0], [210.730392, 146.0], [210.741699, 138.0], [235.097794, 88.0], [339.130402, 954.0], [340.1315, 91.0], [341.086395, 89.0], [384.095093, 244.0], [384.127289, 97.0], [385.077911, 330.0], [385.115997, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 232.0501 Da; putative annotation: N/A; putative formula: C9H13O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:2867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335150", "EXTRACTSCAN": "13611", "SCANS": "13611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072i-6913100000-c7aa11dcab98ab934d29"}, "peaks": [[50.6991, 121.0], [56.7855, 115.0], [59.0131, 647.0], [71.013298, 672.0], [81.208603, 146.0], [85.029099, 127.0], [89.0242, 999.0], [92.065201, 298.0], [101.024399, 315.0], [109.897797, 162.0], [113.024803, 207.0], [119.034698, 454.0], [129.674606, 177.0], [145.029602, 396.0], [146.069901, 156.0], [161.0242, 246.0], [161.045197, 257.0], [162.031998, 342.0], [177.056107, 370.0], [179.055603, 953.0], [195.063004, 201.0], [231.607803, 145.0], [244.131302, 144.0], [265.092407, 252.0], [326.718201, 183.0], [327.178986, 182.0], [357.118988, 597.0], [371.013702, 157.0], [375.130615, 189.0], [375.8302, 189.0], [387.135895, 159.0], [411.1073, 604.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (oxidized) (delta mass: 162.0534 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El15644_22:scan:6404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335151", "EXTRACTSCAN": "13612", "SCANS": "13612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c29-0958201100-7f68c9c7d9ce11f8a521"}, "peaks": [[74.023598, 91.0], [86.023499, 45.0], [97.039703, 24.0], [99.055298, 41.0], [100.002701, 37.0], [105.995598, 46.0], [128.034103, 471.0], [143.045105, 479.0], [145.060699, 25.0], [146.044296, 42.0], [153.065506, 60.0], [160.006302, 194.0], [166.097397, 27.0], [167.045197, 36.0], [169.060898, 35.0], [175.016998, 68.0], [177.033401, 61.0], [179.045197, 172.0], [185.055893, 36.0], [197.056, 64.0], [200.055893, 99.0], [210.087708, 143.0], [226.082596, 25.0], [228.097, 20.0], [254.077393, 241.0], [272.088104, 469.0], [273.090393, 24.0], [288.065308, 74.0], [298.1026, 24.0], [304.060211, 240.0], [306.075806, 999.0], [307.078003, 44.0], [326.098694, 35.0], [332.0914, 31.0], [338.048309, 83.0], [344.108185, 46.0], [376.079803, 79.0], [378.096313, 129.0], [422.121887, 35.0], [424.138885, 30.0], [434.142212, 56.0], [466.112915, 167.0], [468.128387, 166.0], [482.103394, 20.0], [500.101807, 39.0], [611.143372, 334.0], [612.148315, 31.0], [683.163513, 36.0], [729.210022, 20.0], [773.196228, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 484.1537 Da; putative annotation: N/A; putative formula: C23H28N6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "921.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_RA11_01_2973:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335152", "EXTRACTSCAN": "13613", "SCANS": "13613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0370900000-946c6604660b87113c91"}, "peaks": [[89.023399, 90.0], [99.0084, 38.0], [113.024696, 106.0], [119.032303, 103.0], [129.069305, 91.0], [149.043503, 54.0], [161.041702, 40.0], [164.114304, 29.0], [173.061905, 111.0], [179.054199, 167.0], [213.085205, 44.0], [257.082397, 978.0], [258.086304, 54.0], [259.086609, 39.0], [275.095795, 155.0], [276.095886, 81.0], [295.378998, 27.0], [415.0737, 36.0], [435.16571, 33.0], [437.142914, 999.0], [438.171387, 104.0], [439.150299, 41.0], [439.782806, 19.0], [483.148987, 291.0], [483.213715, 37.0], [484.148193, 73.0], [557.130005, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clovamide (delta mass: 46.0047 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_RC10_01_2987:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335153", "EXTRACTSCAN": "13614", "SCANS": "13614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c29-0924000000-87a9168b43d90099e4ca"}, "peaks": [[135.0401, 169.0], [136.0168, 124.0], [161.023895, 540.0], [178.0513, 861.0], [195.958298, 129.0], [196.310303, 81.0], [222.037201, 511.0], [358.097809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-7-methylquinoline-3-carbaldehyde (delta mass: 18.01 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:153_p13_24h_VM_UR_Claudia_r1_DDA_NEG:scan:701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335154", "EXTRACTSCAN": "13615", "SCANS": "13615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-4900000000-ebe35b902faadb744a16"}, "peaks": [[55.3396, 28.0], [55.341499, 36.0], [55.344398, 28.0], [55.347, 24.0], [55.351898, 54.0], [55.3587, 31.0], [55.364399, 43.0], [55.368599, 48.0], [55.376801, 39.0], [55.379299, 22.0], [55.387001, 16.0], [55.391899, 49.0], [55.395599, 25.0], [55.400799, 23.0], [55.4049, 30.0], [55.412498, 22.0], [55.414001, 18.0], [55.417301, 30.0], [55.429199, 21.0], [55.434101, 18.0], [55.440399, 18.0], [55.445999, 19.0], [71.093697, 36.0], [71.1007, 23.0], [71.104401, 21.0], [71.111702, 25.0], [71.115601, 22.0], [71.141197, 22.0], [71.149498, 27.0], [71.161499, 18.0], [71.1689, 21.0], [71.178703, 17.0], [71.187798, 18.0], [72.993301, 39.0], [85.254997, 30.0], [94.646698, 20.0], [94.6586, 17.0], [94.6707, 21.0], [94.679703, 17.0], [94.706703, 19.0], [116.050598, 186.0], [130.065994, 25.0], [132.2229, 18.0], [142.066101, 134.0], [158.061005, 999.0], [186.055695, 938.0], [197.481506, 17.0], [197.561203, 18.0], [197.673904, 19.0], [200.147095, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 418.2565 Da; putative annotation: N/A; putative formula: C21H38O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335155", "EXTRACTSCAN": "13616", "SCANS": "13616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0is0-8913030000-418e5369f1f93ee06851"}, "peaks": [[50.7356, 72.0], [51.154999, 65.0], [59.012699, 498.0], [66.625298, 71.0], [71.012802, 680.0], [71.194199, 64.0], [73.028503, 349.0], [83.012802, 79.0], [85.028297, 250.0], [89.023102, 265.0], [89.809097, 74.0], [92.846199, 67.0], [99.007896, 99.0], [101.0233, 688.0], [103.038902, 164.0], [113.0233, 456.0], [115.0634, 73.0], [119.033798, 78.0], [139.418503, 72.0], [159.0289, 204.0], [161.044495, 748.0], [163.059998, 150.0], [184.950104, 78.0], [238.816605, 71.0], [261.629303, 102.0], [285.620697, 72.0], [297.618408, 71.0], [303.504791, 287.0], [311.278015, 66.0], [355.175507, 159.0], [387.238098, 623.0], [459.691589, 80.0], [533.295715, 999.0], [571.86377, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 496.3059 Da; putative annotation: N/A; putative formula: C29H44N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335156", "EXTRACTSCAN": "13617", "SCANS": "13617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0og0-9700102000-626493f0d2323e0b4543"}, "peaks": [[51.1716, 25.0], [56.607399, 29.0], [59.012901, 904.0], [59.796902, 33.0], [63.3801, 31.0], [69.146698, 28.0], [71.012901, 865.0], [72.992203, 85.0], [73.028603, 222.0], [74.550301, 25.0], [75.008003, 25.0], [83.0131, 76.0], [85.028603, 245.0], [86.1231, 29.0], [87.007896, 46.0], [89.023598, 779.0], [93.880096, 30.0], [94.199501, 29.0], [95.012802, 49.0], [95.327301, 27.0], [99.008003, 100.0], [101.023598, 964.0], [113.023697, 653.0], [115.004997, 30.0], [118.397499, 31.0], [119.034302, 422.0], [125.023697, 56.0], [131.034302, 138.0], [135.029205, 94.0], [143.034393, 141.0], [153.044998, 29.0], [159.029602, 76.0], [161.045105, 377.0], [161.811798, 31.0], [179.056198, 165.0], [180.494202, 29.0], [191.018494, 29.0], [212.984497, 29.0], [221.066605, 170.0], [303.498901, 112.0], [359.510498, 30.0], [413.272614, 37.0], [451.270813, 124.0], [454.967987, 31.0], [467.301697, 501.0], [573.764221, 34.0], [597.328613, 151.0], [629.35553, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 448.2813 Da; putative annotation: N/A; putative formula: C30H42O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:8149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335157", "EXTRACTSCAN": "13618", "SCANS": "13618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0odr-9700201000-dc3eb1bf7b375c01ce13"}, "peaks": [[55.017899, 42.0], [59.012901, 976.0], [70.083099, 19.0], [70.664597, 21.0], [71.013, 806.0], [73.028603, 361.0], [78.828697, 20.0], [83.0131, 98.0], [85.028702, 435.0], [89.023499, 439.0], [95.013, 54.0], [97.028702, 33.0], [99.008003, 119.0], [101.023598, 999.0], [103.0392, 210.0], [113.023598, 511.0], [119.034203, 270.0], [125.023697, 38.0], [127.039497, 27.0], [129.018997, 25.0], [131.034195, 39.0], [143.0345, 69.0], [145.049805, 50.0], [159.029205, 129.0], [161.044907, 381.0], [163.060501, 156.0], [179.055801, 27.0], [216.561203, 30.0], [216.572601, 37.0], [303.233398, 85.0], [303.499115, 34.0], [343.395294, 18.0], [447.276611, 30.0], [465.285797, 987.0], [531.629272, 21.0], [567.559692, 20.0], [595.037109, 21.0], [611.343872, 559.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 494.2894 Da; putative annotation: N/A; putative formula: C28H38N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335158", "EXTRACTSCAN": "13619", "SCANS": "13619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nvr-7920101000-b789b66b7978e80ae6b2"}, "peaks": [[59.013, 999.0], [69.529297, 225.0], [71.012901, 723.0], [85.028397, 281.0], [89.023499, 407.0], [94.150002, 216.0], [100.303902, 193.0], [101.023598, 959.0], [101.862999, 188.0], [110.526901, 185.0], [113.023499, 644.0], [124.908997, 205.0], [134.031006, 201.0], [136.740402, 219.0], [143.034698, 209.0], [161.044601, 358.0], [206.331497, 201.0], [220.871796, 260.0], [243.444199, 210.0], [271.533386, 184.0], [296.149597, 199.0], [481.279907, 408.0], [627.337585, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 144.0791 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:3795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335159", "EXTRACTSCAN": "13620", "SCANS": "13620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6907200000-bb3ca7f7db47fb56b530"}, "peaks": [[53.105099, 74.0], [59.012798, 105.0], [64.873596, 70.0], [66.952301, 77.0], [67.926102, 71.0], [73.787903, 74.0], [76.696198, 74.0], [83.785202, 77.0], [89.023399, 177.0], [113.0233, 116.0], [115.0755, 194.0], [118.178497, 71.0], [119.033897, 83.0], [122.387703, 83.0], [128.536407, 80.0], [130.566299, 72.0], [153.844696, 79.0], [161.044403, 98.0], [179.055298, 185.0], [186.802704, 83.0], [231.787292, 76.0], [341.108185, 999.0], [420.725586, 81.0], [439.178986, 98.0], [479.7034, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 182.095 Da; putative annotation: N/A; putative formula: C11H10N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep2:scan:1266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335160", "EXTRACTSCAN": "13621", "SCANS": "13621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-9420000000-9379d361f1dc90b0b05b"}, "peaks": [[51.489601, 95.0], [52.618698, 101.0], [53.483601, 122.0], [53.660301, 95.0], [59.011501, 105.0], [59.013802, 999.0], [63.237, 114.0], [68.306297, 108.0], [71.013901, 262.0], [73.029503, 103.0], [77.8508, 119.0], [81.034203, 125.0], [85.029404, 188.0], [89.024399, 212.0], [101.0243, 139.0], [103.039902, 126.0], [128.979507, 108.0], [145.050507, 253.0], [181.087097, 605.0], [269.239899, 123.0], [287.113708, 760.0], [329.845795, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 43.9437 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.879000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ56:scan:580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335161", "EXTRACTSCAN": "13622", "SCANS": "13622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-ae77a0e1c47efa59b2d4"}, "peaks": [[61.987499, 224.0], [61.988098, 377.0], [61.988701, 436.0], [61.9893, 304.0], [61.989899, 157.0], [99.9245, 224.0], [99.925697, 321.0], [99.926903, 267.0], [100.932198, 170.0], [100.933403, 226.0], [100.9347, 215.0], [127.868698, 273.0], [127.870399, 359.0], [127.872101, 275.0], [129.934906, 161.0], [129.936707, 192.0], [129.938507, 156.0], [142.9431, 201.0], [142.945206, 211.0], [142.947296, 158.0], [143.949799, 276.0], [143.951797, 394.0], [143.953903, 336.0], [143.955994, 195.0], [144.923004, 159.0], [144.925095, 160.0], [146.965698, 295.0], [146.967896, 278.0], [157.928604, 201.0], [157.931, 315.0], [157.933395, 294.0], [157.935699, 180.0], [175.936996, 173.0], [175.939804, 302.0], [175.942596, 355.0], [175.945404, 242.0], [185.870697, 200.0], [185.873703, 316.0], [185.876801, 314.0], [185.879807, 192.0], [186.930893, 189.0], [186.934006, 263.0], [186.937103, 247.0], [186.940094, 160.0], [187.934998, 333.0], [187.938095, 669.0], [187.941193, 999.0], [187.944305, 909.0], [187.947403, 556.0], [187.9505, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-3-[(E)-7-hydroxy-3,7-dimethyl-4-oxooct-5-enyl]-5-[(E)-4-hydroxy-3-methylbut-2-enyl]benzoic acid (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335162", "EXTRACTSCAN": "13623", "SCANS": "13623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0209000000-951234d894bb85961642"}, "peaks": [[85.028, 25.0], [112.984398, 42.0], [123.080399, 59.0], [141.090698, 26.0], [161.0961, 62.0], [173.096298, 92.0], [174.955505, 24.0], [185.096405, 25.0], [217.086502, 19.0], [235.098007, 12.0], [247.097305, 26.0], [253.105606, 27.0], [315.196014, 14.0], [327.196411, 24.0], [345.206512, 33.0], [359.184906, 41.0], [371.18631, 32.0], [389.196899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-4-Hydroxy-4-[4-hydroxy-2-[(E)-6-hydroxyhept-1-enyl]cyclopentyl]but-2-enoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335163", "EXTRACTSCAN": "13624", "SCANS": "13624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1290000000-6ca956a199f083214fb4"}, "peaks": [[57.033001, 26.0], [81.032898, 31.0], [83.048698, 120.0], [95.048698, 24.0], [97.0644, 17.0], [99.007202, 24.0], [101.023102, 24.0], [109.064796, 12.0], [113.059097, 37.0], [121.0644, 18.0], [139.038498, 12.0], [139.074997, 29.0], [179.143204, 108.0], [191.144302, 11.0], [195.138, 16.0], [197.154602, 17.0], [217.160004, 13.0], [223.1698, 14.0], [235.169998, 168.0], [253.181503, 13.0], [279.160309, 26.0], [297.170593, 999.0], [365.156586, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 192.1154 Da; putative annotation: N/A; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335164", "EXTRACTSCAN": "13625", "SCANS": "13625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8917000000-b009e4c65bab6b73fd4b"}, "peaks": [[57.033501, 224.0], [59.012901, 602.0], [71.012802, 327.0], [71.049301, 130.0], [72.992104, 631.0], [73.028397, 305.0], [75.007698, 175.0], [83.048897, 125.0], [85.028397, 312.0], [87.007698, 350.0], [97.028397, 313.0], [99.007599, 124.0], [99.0438, 208.0], [101.023201, 206.0], [109.028503, 140.0], [109.065002, 167.0], [111.0439, 219.0], [113.023102, 205.0], [115.038696, 175.0], [123.043999, 177.0], [125.0597, 276.0], [127.0392, 173.0], [135.080505, 152.0], [137.059799, 204.0], [139.038895, 159.0], [149.059799, 191.0], [151.075394, 195.0], [159.080307, 128.0], [161.096497, 124.0], [163.075394, 215.0], [165.054703, 136.0], [173.095703, 137.0], [175.074997, 152.0], [177.091095, 152.0], [191.106598, 204.0], [193.086807, 134.0], [217.121796, 135.0], [221.118393, 118.0], [221.234695, 210.0], [221.2603, 145.0], [247.098007, 138.0], [323.112701, 192.0], [323.153015, 151.0], [339.106598, 146.0], [339.145813, 210.0], [341.124786, 201.0], [367.097107, 144.0], [367.139191, 289.0], [385.111206, 838.0], [385.159912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 264.172 Da; putative annotation: N/A; putative formula: C10H25N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335165", "EXTRACTSCAN": "13626", "SCANS": "13626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9402200000-258113d78d5979eb61a9"}, "peaks": [[59.012402, 625.0], [71.012398, 326.0], [71.048798, 184.0], [72.9916, 521.0], [75.007301, 804.0], [85.027901, 999.0], [87.007301, 350.0], [89.022903, 196.0], [101.022697, 288.0], [103.001701, 200.0], [113.023102, 675.0], [142.405701, 167.0], [153.480103, 163.0], [176.904007, 237.0], [193.034302, 227.0], [331.175293, 746.0], [331.82489, 220.0], [389.135101, 238.0], [438.799194, 177.0], [457.207397, 880.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 946.4819 Da; putative annotation: N/A; putative formula: C58H78N2O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1125.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_17-03:scan:1618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335166", "EXTRACTSCAN": "13627", "SCANS": "13627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9601100000-79781eab0d6d71fd3016"}, "peaks": [[50.290001, 165.0], [59.013, 755.0], [67.655403, 182.0], [68.170097, 197.0], [69.577499, 180.0], [70.914398, 173.0], [71.013199, 891.0], [73.138298, 196.0], [78.980103, 209.0], [85.029099, 318.0], [87.0084, 366.0], [89.024002, 801.0], [91.913101, 267.0], [97.344498, 200.0], [99.490303, 257.0], [101.0243, 761.0], [104.2043, 203.0], [106.113403, 227.0], [112.985603, 315.0], [113.024498, 999.0], [119.035103, 257.0], [125.024498, 396.0], [143.034805, 314.0], [161.045807, 249.0], [179.055893, 289.0], [234.095398, 212.0], [307.90271, 226.0], [327.201691, 224.0], [373.509186, 230.0], [454.120087, 272.0], [479.032898, 254.0], [490.463104, 242.0], [688.87262, 226.0], [1020.129517, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 226.1206 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:12170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335167", "EXTRACTSCAN": "13628", "SCANS": "13628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9730000000-25a612fa373fb31146c4"}, "peaks": [[59.012402, 999.0], [61.9869, 683.0], [67.2332, 60.0], [68.994301, 217.0], [71.012398, 658.0], [72.9916, 200.0], [73.028198, 332.0], [82.621101, 57.0], [85.028, 213.0], [87.007301, 103.0], [89.022903, 511.0], [92.177696, 75.0], [96.956703, 72.0], [100.251999, 66.0], [101.023102, 699.0], [103.038803, 208.0], [111.111198, 64.0], [112.9842, 285.0], [113.023003, 123.0], [115.0383, 93.0], [119.033798, 260.0], [125.023003, 100.0], [131.033997, 141.0], [143.033997, 184.0], [145.0495, 96.0], [163.059998, 640.0], [179.054504, 78.0], [180.029007, 86.0], [186.927994, 93.0], [196.473495, 64.0], [202.978302, 97.0], [203.919403, 115.0], [205.070999, 332.0], [225.111893, 156.0], [226.116699, 86.0], [243.123001, 439.0], [244.125, 70.0], [271.907715, 141.0], [407.190399, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Succinyladenosine; LC-tDDA; CE10 (delta mass: 383.0999 Da; putative annotation: N/A; putative formula: C12H21N3O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:4661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335168", "EXTRACTSCAN": "13629", "SCANS": "13629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2749000000-76a742a63062d395f472"}, "peaks": [[59.012501, 64.0], [63.590801, 66.0], [74.647598, 54.0], [77.214699, 63.0], [104.723503, 61.0], [115.0019, 278.0], [134.045395, 443.0], [186.027496, 71.0], [206.066406, 524.0], [382.098114, 999.0], [700.335388, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309078 FA 18:3+1O (delta mass: 370.2713 Da; putative annotation: N/A; putative formula: C21H38O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.484000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:12763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335169", "EXTRACTSCAN": "13630", "SCANS": "13630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-906e154cfa9da6fd1614"}, "peaks": [[91.913597, 15.0], [109.065697, 17.0], [121.102097, 59.0], [171.102295, 115.0], [172.106003, 14.0], [183.138794, 163.0], [184.142395, 25.0], [185.118301, 11.0], [211.133698, 51.0], [223.1707, 19.0], [231.211594, 23.0], [235.170395, 11.0], [275.201508, 333.0], [276.204987, 64.0], [293.212097, 999.0], [294.215515, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 176.0471 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:10762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335170", "EXTRACTSCAN": "13631", "SCANS": "13631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-5970000000-c6011d22ab79ddd3fb16"}, "peaks": [[50.068901, 59.0], [52.217602, 112.0], [53.167999, 70.0], [54.052799, 68.0], [55.243198, 69.0], [57.0228, 79.0], [58.2402, 73.0], [63.786598, 75.0], [68.905502, 80.0], [71.013397, 135.0], [71.287201, 81.0], [74.058502, 73.0], [74.7714, 73.0], [75.0877, 78.0], [83.049797, 360.0], [87.176697, 88.0], [91.9123, 110.0], [91.914597, 114.0], [104.6651, 77.0], [108.636398, 86.0], [109.597198, 101.0], [112.985497, 150.0], [131.097702, 93.0], [134.037399, 112.0], [135.554993, 91.0], [138.792801, 85.0], [169.014694, 139.0], [174.956207, 214.0], [175.040298, 133.0], [176.048203, 128.0], [177.079193, 88.0], [189.0923, 343.0], [191.071396, 403.0], [193.050598, 790.0], [207.066803, 141.0], [233.044098, 85.0], [235.061096, 999.0], [236.064499, 126.0], [242.944199, 125.0], [265.071594, 318.0], [288.115112, 88.0], [289.167389, 109.0], [295.081787, 406.0], [300.999207, 166.0], [340.43869, 111.0], [567.71228, 110.0], [579.831726, 109.0], [635.621582, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 239.0578 Da; putative annotation: N/A; putative formula: C6H13N3O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_25_HILICneg:scan:14221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335171", "EXTRACTSCAN": "13632", "SCANS": "13632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dm-6829080400-4831efdee87bd899fe10"}, "peaks": [[59.014099, 403.0], [71.014099, 275.0], [73.029297, 188.0], [78.959099, 234.0], [89.024803, 296.0], [101.024803, 397.0], [113.024696, 287.0], [113.278297, 159.0], [119.035301, 438.0], [125.023697, 227.0], [179.056503, 535.0], [221.066696, 563.0], [322.045807, 492.0], [323.098297, 769.0], [383.120697, 814.0], [443.143585, 183.0], [503.161713, 310.0], [545.170776, 999.0], [587.182373, 575.0], [742.20459, 973.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Licoagroside B (delta mass: 432.1472 Da; putative annotation: N/A; putative formula: C28H20N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335172", "EXTRACTSCAN": "13633", "SCANS": "13633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1300900000-c4cd969267c95c01d878"}, "peaks": [[99.044296, 159.0], [100.0467, 11.0], [101.023399, 94.0], [102.027496, 14.0], [125.023499, 302.0], [126.026497, 36.0], [143.035202, 16.0], [161.051697, 11.0], [206.082703, 12.0], [243.086304, 16.0], [329.087891, 49.0], [353.103912, 10.0], [355.097992, 10.0], [369.117401, 21.0], [430.952698, 10.0], [431.117706, 999.0], [431.298004, 10.0], [431.842896, 11.0], [432.121307, 239.0], [433.119385, 49.0], [435.121399, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 37.9739 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3D:scan:868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335173", "EXTRACTSCAN": "13634", "SCANS": "13634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1940000000-6bf9f7f3dfa7bb0b6edc"}, "peaks": [[50.0686, 63.0], [52.531898, 72.0], [57.465199, 57.0], [59.182098, 63.0], [74.4795, 56.0], [74.904099, 66.0], [93.680901, 62.0], [100.152496, 69.0], [115.689598, 64.0], [118.302696, 62.0], [122.675499, 55.0], [126.337502, 62.0], [128.386002, 57.0], [133.014801, 150.0], [145.371307, 60.0], [150.041702, 788.0], [168.904602, 69.0], [173.459396, 286.0], [176.057007, 176.0], [187.997299, 241.0], [266.089203, 999.0], [296.271912, 70.0], [296.91391, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 408.2913 Da; putative annotation: N/A; putative formula: C23H41N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_A3:scan:1285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335174", "EXTRACTSCAN": "13635", "SCANS": "13635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-1970000000-9da2addb4938b27eb220"}, "peaks": [[57.975498, 44.0], [78.959198, 26.0], [79.957497, 25.0], [90.034798, 246.0], [122.007103, 36.0], [150.001907, 547.0], [174.997192, 999.0], [201.013397, 15.0], [235.000504, 941.0], [278.990204, 368.0], [407.280212, 16.0], [687.333618, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 354.0953 Da; putative annotation: N/A; putative formula: C11H15N8O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:10096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335175", "EXTRACTSCAN": "13636", "SCANS": "13636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7i-7985000000-c525f7dc8e4e6f513bbe"}, "peaks": [[50.420898, 60.0], [54.3134, 63.0], [56.913898, 60.0], [61.983898, 65.0], [62.524502, 79.0], [66.317001, 81.0], [66.403397, 70.0], [67.302399, 78.0], [72.227203, 83.0], [72.537003, 79.0], [83.049797, 533.0], [84.726501, 71.0], [89.024002, 102.0], [91.405296, 100.0], [91.9142, 83.0], [98.948997, 72.0], [103.777199, 90.0], [109.029297, 145.0], [116.704498, 85.0], [120.871902, 87.0], [121.029404, 548.0], [125.0242, 123.0], [147.045502, 162.0], [169.014008, 183.0], [175.0401, 89.0], [179.071198, 86.0], [190.027298, 110.0], [191.034607, 189.0], [205.050201, 192.0], [205.086807, 979.0], [223.061707, 94.0], [255.658997, 88.0], [268.075592, 85.0], [280.327515, 81.0], [284.069885, 171.0], [299.093414, 90.0], [300.098297, 101.0], [300.997589, 99.0], [327.123688, 999.0], [521.698914, 95.0], [551.153625, 104.0], [624.042603, 90.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 235.2388 Da; putative annotation: N/A; putative formula: C15H29N3O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C9_186:scan:2553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335176", "EXTRACTSCAN": "13637", "SCANS": "13637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi0-9705000000-9dce6f0e740781a4d4ac"}, "peaks": [[55.0182, 51.0], [56.0215, 14.0], [57.033699, 23.0], [59.0131, 310.0], [59.016102, 13.0], [60.016499, 48.0], [61.987499, 17.0], [71.009201, 15.0], [71.013199, 328.0], [72.016502, 58.0], [72.9925, 23.0], [73.0289, 173.0], [74.032097, 25.0], [83.013298, 71.0], [84.0168, 15.0], [85.023804, 11.0], [85.028999, 180.0], [86.000397, 24.0], [86.032204, 41.0], [87.0084, 24.0], [89.024002, 51.0], [91.889999, 11.0], [95.013496, 17.0], [98.955597, 35.0], [99.0084, 76.0], [100.0112, 12.0], [101.0242, 515.0], [101.034103, 10.0], [102.027496, 123.0], [102.055801, 167.0], [113.0243, 149.0], [114.027397, 56.0], [129.019501, 10.0], [143.035095, 16.0], [159.029297, 37.0], [160.033707, 15.0], [161.045395, 202.0], [162.048798, 85.0], [336.2612, 17.0], [376.278412, 999.0], [396.268494, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 448.2624 Da; putative annotation: N/A; putative formula: C30H40O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.469000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:5221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335177", "EXTRACTSCAN": "13638", "SCANS": "13638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009200100-c0529fbd2b9eb3aaaa70"}, "peaks": [[245.155594, 17.0], [277.220093, 16.0], [313.218903, 179.0], [339.1987, 12.0], [357.208405, 999.0], [381.280701, 29.0], [407.259796, 41.0], [425.201508, 10.0], [425.270813, 220.0], [737.405518, 136.0], [805.471497, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 195.0295 Da; putative annotation: N/A; putative formula: C8HN7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084286:GNPS00001_A2_n:scan:27", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335178", "EXTRACTSCAN": "13639", "SCANS": "13639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0900000000-8efb13a882b07ba8bd42"}, "peaks": [[128.049393, 999.0], [129.052704, 39.0], [172.039505, 986.0], [173.042999, 42.0], [212.032303, 19.0], [367.07019, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 657.176 Da; putative annotation: N/A; putative formula: C38H23N7O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-SA3-CC:scan:6150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335179", "EXTRACTSCAN": "13640", "SCANS": "13640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-1900000000-b1a15d30584607a659dd"}, "peaks": [[62.786098, 31.0], [65.267303, 24.0], [81.896599, 23.0], [85.028, 106.0], [86.738998, 26.0], [88.172997, 27.0], [92.1091, 155.0], [96.524399, 25.0], [99.007103, 28.0], [100.708801, 24.0], [111.007401, 999.0], [128.033997, 48.0], [129.017502, 45.0], [143.044601, 29.0], [154.997604, 183.0], [173.008194, 653.0], [173.022202, 53.0], [179.033295, 59.0], [191.018494, 386.0], [210.090393, 29.0], [254.078003, 29.0], [272.090912, 36.0], [275.689301, 28.0], [306.076202, 209.0], [483.775391, 35.0], [561.578125, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 834.3693 Da; putative annotation: N/A; putative formula: C36H54N10O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1027.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-B-CC:scan:8458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335180", "EXTRACTSCAN": "13641", "SCANS": "13641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-4900000000-b5a6ae84f00ad510467a"}, "peaks": [[71.012299, 243.0], [72.991501, 551.0], [73.027901, 50.0], [81.585403, 29.0], [85.027901, 280.0], [87.007301, 31.0], [89.023003, 77.0], [95.012199, 104.0], [98.1175, 31.0], [99.0075, 31.0], [101.023102, 97.0], [103.002296, 198.0], [105.018097, 255.0], [108.406097, 29.0], [113.015099, 42.0], [113.016602, 23.0], [113.023003, 927.0], [113.395203, 30.0], [117.733704, 33.0], [129.018097, 38.0], [131.033798, 106.0], [157.012207, 44.0], [161.008102, 281.0], [175.023804, 187.0], [193.020996, 27.0], [193.034607, 999.0], [330.271088, 37.0], [337.045593, 33.0], [428.639313, 35.0], [509.914307, 36.0], [527.466309, 34.0], [689.355713, 43.0], [854.02832, 42.0], [865.388977, 269.0], [921.38623, 41.0], [964.905518, 57.0], [965.083313, 57.0], [1027.400513, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 773.1903 Da; putative annotation: N/A; putative formula: C39H31N7O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "964.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:QC1:scan:5862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335181", "EXTRACTSCAN": "13642", "SCANS": "13642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-250a1b4cc49f24062891"}, "peaks": [[66.877296, 10.0], [72.991402, 20.0], [84.212402, 12.0], [85.027901, 130.0], [86.031097, 13.0], [92.107597, 31.0], [111.007401, 999.0], [112.010696, 134.0], [126.052299, 12.0], [129.018005, 63.0], [130.020599, 12.0], [146.080505, 13.0], [154.997406, 215.0], [156.000702, 32.0], [163.415405, 12.0], [173.008102, 667.0], [174.011597, 114.0], [178.646805, 13.0], [179.033401, 34.0], [184.924103, 14.0], [191.018799, 373.0], [192.022507, 67.0], [280.252808, 13.0], [300.027893, 21.0], [301.035187, 21.0], [548.38739, 14.0], [609.136902, 16.0], [610.159424, 18.0], [964.494019, 19.0], [964.684875, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 236.0707 Da; putative annotation: N/A; putative formula: C11H13N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RM_GW-4579-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run929:scan:3777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335182", "EXTRACTSCAN": "13643", "SCANS": "13643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0309030000-4c649568f7dad952bd5d"}, "peaks": [[59.013199, 19.0], [71.013496, 19.0], [85.009903, 24.0], [85.028999, 12.0], [89.0242, 33.0], [101.024101, 14.0], [108.0215, 62.0], [109.0298, 25.0], [113.024399, 36.0], [119.035103, 13.0], [122.162003, 10.0], [124.925201, 11.0], [139.376297, 12.0], [145.014404, 22.0], [152.011597, 153.0], [153.019897, 74.0], [235.064301, 27.0], [315.072388, 999.0], [319.102692, 111.0], [320.931793, 13.0], [345.1008, 149.0], [387.109497, 19.0], [533.133423, 37.0], [551.1427, 496.0], [551.322571, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 141.984 Da; putative annotation: N/A; putative formula: C4H2N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:1605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335183", "EXTRACTSCAN": "13644", "SCANS": "13644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-c03560b6f95fafe5853d"}, "peaks": [[63.962002, 25.0], [63.9622, 25.0], [92.0494, 27.0], [92.049797, 81.0], [92.050201, 143.0], [92.050598, 195.0], [92.051102, 162.0], [92.051498, 96.0], [92.051903, 35.0], [93.034698, 19.0], [96.959503, 21.0], [96.959999, 32.0], [96.960403, 32.0], [96.960899, 20.0], [107.037498, 21.0], [107.038101, 21.0], [107.050102, 19.0], [107.050598, 19.0], [134.057098, 17.0], [134.0578, 21.0], [134.058502, 60.0], [134.059296, 217.0], [134.059998, 529.0], [134.060699, 868.0], [134.061493, 999.0], [134.062195, 706.0], [134.062897, 383.0], [134.063705, 117.0], [134.064407, 34.0], [134.065201, 18.0], [135.062897, 33.0], [135.063705, 63.0], [135.064407, 93.0], [135.065201, 84.0], [135.065903, 52.0], [135.066605, 22.0], [150.054398, 33.0], [150.055206, 58.0], [150.056107, 78.0], [150.057007, 63.0], [150.0578, 37.0], [178.049103, 24.0], [178.050201, 40.0], [178.051407, 48.0], [178.052505, 35.0], [178.053604, 20.0], [198.021896, 28.0], [198.023193, 38.0], [198.024506, 31.0], [198.025803, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 138.032 Da; putative annotation: N/A; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run252:scan:2459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335184", "EXTRACTSCAN": "13645", "SCANS": "13645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-1955001000-256a759cd4377af3400b"}, "peaks": [[81.0345, 36.0], [83.050201, 164.0], [85.029503, 17.0], [93.034599, 97.0], [101.024498, 37.0], [109.029602, 165.0], [111.045197, 222.0], [113.024498, 24.0], [117.034698, 31.0], [119.050301, 32.0], [121.029602, 614.0], [123.045197, 120.0], [127.040199, 15.0], [137.024506, 244.0], [145.029602, 125.0], [155.035095, 131.0], [161.0457, 62.0], [163.040207, 65.0], [173.0457, 16.0], [202.050293, 11.0], [202.078796, 107.0], [202.101105, 11.0], [213.055695, 12.0], [277.129211, 932.0], [278.132812, 20.0], [279.134186, 12.0], [311.259003, 12.0], [313.238586, 73.0], [341.269714, 29.0], [357.264587, 52.0], [358.267609, 14.0], [359.280212, 999.0], [405.119202, 38.0], [509.145691, 35.0], [527.156128, 62.0], [543.150818, 83.0], [619.406128, 93.0], [665.1875, 176.0], [665.353821, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 144.0538 Da; putative annotation: N/A; putative formula: C5H8N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_504:scan:7598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335185", "EXTRACTSCAN": "13646", "SCANS": "13646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-2900000000-9deabaa08050b9e05421"}, "peaks": [[57.034, 314.0], [57.036301, 48.0], [59.7654, 40.0], [62.1306, 43.0], [64.210602, 41.0], [65.039299, 64.0], [74.9907, 53.0], [93.001099, 64.0], [93.034599, 131.0], [99.925797, 155.0], [101.039703, 147.0], [103.0299, 75.0], [115.055199, 180.0], [119.0494, 54.0], [137.039703, 82.0], [141.071198, 332.0], [165.034698, 144.0], [169.066101, 999.0], [171.044495, 89.0], [183.044998, 63.0], [197.060699, 818.0], [274.041412, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolone (delta mass: 207.9571 Da; putative annotation: N/A; putative formula: C9H5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE75:scan:4267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335186", "EXTRACTSCAN": "13647", "SCANS": "13647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5900000000-3ec130d9cf64f4473aed"}, "peaks": [[57.780602, 21.0], [57.975201, 251.0], [62.963699, 93.0], [63.728401, 19.0], [65.998199, 80.0], [73.783798, 23.0], [76.840202, 22.0], [78.958801, 60.0], [80.0513, 20.0], [94.936096, 50.0], [99.592796, 23.0], [102.034897, 148.0], [144.045502, 999.0], [161.980194, 20.0], [208.619995, 78.0], [279.819611, 22.0], [335.099792, 22.0], [339.939789, 24.0], [347.270905, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 186.0163 Da; putative annotation: N/A; putative formula: C7H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E35_NEG:scan:1840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335187", "EXTRACTSCAN": "13648", "SCANS": "13648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-4901000000-5bcc9758f6f33d1c0ffa"}, "peaks": [[61.094501, 58.0], [68.258499, 68.0], [69.032997, 82.0], [69.4506, 138.0], [69.454697, 264.0], [70.5037, 53.0], [71.012199, 77.0], [78.957901, 63.0], [79.955902, 85.0], [80.9636, 89.0], [89.053902, 61.0], [94.014702, 60.0], [95.012398, 146.0], [96.778, 118.0], [96.958702, 67.0], [97.028, 106.0], [103.641701, 61.0], [107.424797, 54.0], [112.374496, 62.0], [115.002098, 54.0], [123.007401, 444.0], [137.243607, 58.0], [138.030304, 111.0], [153.054306, 64.0], [156.065399, 66.0], [161.670303, 53.0], [166.997299, 275.0], [182.021103, 629.0], [190.477097, 66.0], [197.044495, 999.0], [197.098602, 60.0], [198.393295, 62.0], [221.159195, 76.0], [295.081299, 207.0], [338.118286, 73.0], [339.070801, 111.0], [383.096497, 90.0], [383.138092, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 232.1537 Da; putative annotation: N/A; putative formula: C9H20N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:15212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335188", "EXTRACTSCAN": "13649", "SCANS": "13649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0900300000-141e46e46549febf78d8"}, "peaks": [[133.029404, 32.0], [134.037704, 208.0], [135.049805, 11.0], [148.053406, 58.0], [149.060593, 62.0], [175.040405, 40.0], [177.017899, 31.0], [179.035294, 50.0], [192.044006, 21.0], [192.453201, 17.0], [193.050903, 999.0], [194.052505, 50.0], [311.238495, 17.0], [366.190613, 11.0], [381.200409, 51.0], [393.173615, 59.0], [410.166107, 28.0], [425.117615, 18.0], [425.199493, 527.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 247.9833 Da; putative annotation: N/A; putative formula: CH10N6OP2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335189", "EXTRACTSCAN": "13650", "SCANS": "13650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0202900000-818853020345472a4ad7"}, "peaks": [[110.979103, 85.0], [119.054497, 132.0], [122.0299, 38.0], [145.034393, 42.0], [151.041107, 28.0], [290.184814, 59.0], [316.166504, 267.0], [399.126404, 69.0], [417.144104, 71.0], [436.225586, 999.0], [478.233612, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 276.0766 Da; putative annotation: N/A; putative formula: C11H17O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:2461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335190", "EXTRACTSCAN": "13651", "SCANS": "13651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wt9-9620100000-0aa3bfde5b45b8777395"}, "peaks": [[54.485298, 101.0], [56.906399, 94.0], [59.0126, 310.0], [60.024799, 97.0], [65.616798, 108.0], [71.012703, 818.0], [72.974998, 95.0], [73.028, 336.0], [81.870499, 102.0], [83.012703, 103.0], [85.028198, 286.0], [86.906403, 109.0], [88.0392, 169.0], [89.023003, 413.0], [91.7994, 478.0], [97.027603, 174.0], [101.0233, 999.0], [113.023201, 338.0], [115.780701, 98.0], [125.023201, 129.0], [130.0867, 116.0], [131.033905, 123.0], [159.029205, 221.0], [161.044296, 786.0], [269.1026, 891.0], [357.212189, 157.0], [401.148987, 565.0], [408.302795, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 99.9239 Da; putative annotation: N/A; putative formula: C2H-2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Mock_7hr_2_PLipid_059_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:8126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335191", "EXTRACTSCAN": "13652", "SCANS": "13652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-038d6f3fde16f446f161"}, "peaks": [[87.030403, 44.0], [139.943893, 86.0], [144.002899, 59.0], [145.002701, 94.0], [186.061096, 167.0], [188.072205, 271.0], [227.973404, 999.0], [229.975006, 335.0], [243.265701, 190.0], [244.162598, 81.0], [257.190491, 40.0], [258.276794, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-Octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (delta mass: 60.0218 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335192", "EXTRACTSCAN": "13653", "SCANS": "13653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-3470900000-ab1e298a6e9dc1da9539"}, "peaks": [[59.012501, 40.0], [61.987, 132.0], [71.012497, 109.0], [73.028, 51.0], [85.028099, 37.0], [89.022903, 38.0], [99.007401, 11.0], [101.023102, 166.0], [113.023201, 79.0], [143.033997, 11.0], [145.013397, 25.0], [159.029099, 25.0], [161.044601, 187.0], [182.049103, 29.0], [241.081696, 44.0], [291.18161, 853.0], [292.185303, 51.0], [423.224792, 999.0], [424.228394, 87.0], [483.115692, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 27.0011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC05_Hilic_neg:scan:7630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335193", "EXTRACTSCAN": "13654", "SCANS": "13654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017i-9200000000-de6a205a91bd5d2d17bf"}, "peaks": [[64.018997, 267.0], [65.998398, 753.0], [66.005501, 181.0], [66.0103, 60.0], [67.030403, 364.0], [68.011803, 856.0], [68.017197, 183.0], [72.0103, 252.0], [72.994202, 253.0], [79.958603, 398.0], [80.968102, 267.0], [82.026901, 504.0], [82.033401, 269.0], [84.009399, 272.0], [95.029602, 217.0], [98.023598, 147.0], [99.017197, 517.0], [110.040901, 156.0], [126.022697, 999.0], [134.978394, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-indole-2-carbaldehyde (delta mass: 344.9028 Da; putative annotation: N/A; putative formula: C3H3N7O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.859000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301329_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_5_Neg:scan:4135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335194", "EXTRACTSCAN": "13655", "SCANS": "13655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9120100000-240393b1b3ac099bb592"}, "peaks": [[52.6157, 100.0], [78.9179, 953.0], [80.915802, 999.0], [87.199997, 117.0], [116.747299, 104.0], [130.6026, 130.0], [170.605499, 108.0], [197.627304, 117.0], [221.965698, 430.0], [299.024597, 264.0], [327.498291, 123.0], [402.981415, 304.0], [465.373291, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 56.0268 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_50:scan:1449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335195", "EXTRACTSCAN": "13656", "SCANS": "13656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9810000000-3f3a2246006dae2d8a35"}, "peaks": [[57.0341, 211.0], [59.013302, 295.0], [69.034203, 87.0], [71.013298, 184.0], [72.992599, 292.0], [73.028999, 372.0], [80.9646, 122.0], [83.013397, 100.0], [85.0289, 163.0], [87.008202, 217.0], [89.023903, 999.0], [97.028999, 168.0], [97.065201, 78.0], [99.044899, 110.0], [101.023804, 259.0], [107.049599, 123.0], [111.008202, 131.0], [111.045097, 104.0], [113.023697, 146.0], [123.044502, 99.0], [125.023804, 103.0], [125.060097, 95.0], [126.055199, 82.0], [131.0345, 95.0], [133.064804, 80.0], [135.0811, 114.0], [137.060501, 127.0], [149.060303, 83.0], [149.096695, 73.0], [151.076004, 87.0], [159.081604, 135.0], [159.117996, 68.0], [161.060303, 70.0], [161.097107, 116.0], [163.076706, 104.0], [173.097107, 91.0], [175.077103, 90.0], [175.112305, 149.0], [177.092407, 73.0], [177.128998, 85.0], [185.096802, 110.0], [189.091797, 81.0], [191.106506, 78.0], [193.088394, 71.0], [203.1073, 165.0], [203.144394, 79.0], [221.118607, 98.0], [229.123306, 126.0], [293.089111, 97.0], [309.135895, 77.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 43.9888 Da; putative annotation: N/A; putative formula: CO2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335196", "EXTRACTSCAN": "13657", "SCANS": "13657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-1900000000-bb40c28bd412167359bb"}, "peaks": [[65.001801, 67.0], [69.515297, 137.0], [78.957802, 24.0], [79.017601, 239.0], [90.257103, 20.0], [91.9814, 23.0], [95.012497, 41.0], [96.776001, 20.0], [96.781303, 31.0], [103.017502, 21.0], [105.033203, 50.0], [105.941002, 21.0], [108.020203, 48.0], [109.027802, 48.0], [109.064201, 31.0], [110.035797, 96.0], [111.043701, 87.0], [113.022598, 20.0], [123.007301, 80.0], [135.0439, 55.0], [136.015106, 81.0], [137.022903, 69.0], [138.020203, 42.0], [138.030899, 888.0], [153.054306, 398.0], [153.091003, 65.0], [164.009995, 219.0], [178.997894, 140.0], [179.033905, 875.0], [179.8974, 23.0], [182.021103, 188.0], [197.009003, 58.0], [197.026093, 26.0], [197.044601, 999.0], [197.081299, 273.0], [197.116806, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 162.0533 Da; putative annotation: Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_127:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335197", "EXTRACTSCAN": "13658", "SCANS": "13658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c01-9800000000-3d200e5e2cadc127e3d7"}, "peaks": [[57.681702, 139.0], [59.013599, 999.0], [71.011703, 211.0], [71.015297, 247.0], [72.9944, 435.0], [73.030701, 160.0], [83.072098, 149.0], [85.028503, 236.0], [89.022697, 187.0], [101.026802, 247.0], [113.0242, 745.0], [134.884705, 167.0], [146.405197, 273.0], [146.415695, 344.0], [146.688507, 172.0], [154.274002, 153.0], [192.328796, 176.0], [193.030304, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 203.0808 Da; putative annotation: Massbank:RP014512 N-Acetyl-D-Mannosamine|aldehydo-N-acetyl-D-mannosamine|N-[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16489_NEG:scan:571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335198", "EXTRACTSCAN": "13659", "SCANS": "13659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-1893000000-5c22d6d720cd45d40b87"}, "peaks": [[77.944199, 89.0], [82.645302, 98.0], [89.024002, 119.0], [100.040298, 224.0], [101.024101, 527.0], [104.610397, 99.0], [112.5793, 98.0], [119.035202, 394.0], [125.523102, 97.0], [143.907394, 119.0], [202.072906, 466.0], [262.093689, 999.0], [263.830292, 105.0], [294.715912, 99.0], [303.249207, 118.0], [312.898712, 102.0], [352.637909, 107.0], [356.326813, 103.0], [367.285095, 108.0], [399.991913, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 310.2145 Da; putative annotation: (11E,15Z)-9,10,13-Trihydroxyoctadeca-11,15-dienoic acid; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:10994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335199", "EXTRACTSCAN": "13660", "SCANS": "13660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-7913000000-7740133658c83175709e"}, "peaks": [[50.694801, 110.0], [53.235199, 140.0], [54.138901, 118.0], [56.674, 119.0], [59.0131, 632.0], [60.3493, 118.0], [60.584999, 132.0], [61.405499, 132.0], [61.987598, 130.0], [65.827003, 145.0], [67.113998, 139.0], [71.0131, 320.0], [73.028801, 204.0], [75.537903, 153.0], [85.0289, 307.0], [89.024002, 341.0], [101.024101, 637.0], [101.652397, 155.0], [112.033302, 169.0], [112.985497, 223.0], [113.0243, 295.0], [119.422997, 137.0], [122.826302, 158.0], [139.5345, 152.0], [148.956802, 215.0], [161.045395, 177.0], [163.869705, 146.0], [169.014297, 273.0], [171.102493, 864.0], [194.5672, 148.0], [211.134003, 272.0], [229.144699, 369.0], [264.366791, 153.0], [304.274994, 176.0], [327.218109, 999.0], [328.221191, 336.0], [350.202301, 151.0], [489.270203, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 628.3449 Da; putative annotation: Goshonoside F5; putative formula: C32H52O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335200", "EXTRACTSCAN": "13661", "SCANS": "13661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-7910000010-e968f1f64d23c1a95a52"}, "peaks": [[59.012798, 721.0], [71.012703, 436.0], [73.028397, 176.0], [74.898201, 38.0], [83.012703, 60.0], [85.028503, 138.0], [89.0233, 435.0], [89.192596, 33.0], [89.284103, 34.0], [97.028397, 65.0], [101.0233, 999.0], [103.039001, 70.0], [105.839699, 32.0], [111.007896, 36.0], [113.0233, 312.0], [114.9842, 38.0], [115.039101, 110.0], [119.033897, 269.0], [130.115402, 38.0], [131.033997, 98.0], [143.034103, 156.0], [149.289505, 39.0], [155.049103, 36.0], [161.044495, 208.0], [163.060501, 162.0], [192.935898, 37.0], [195.016693, 32.0], [196.781494, 41.0], [205.070801, 119.0], [217.372406, 38.0], [232.120804, 34.0], [247.081299, 49.0], [256.494598, 36.0], [259.355103, 39.0], [270.617493, 36.0], [284.483002, 39.0], [303.508514, 40.0], [363.46109, 36.0], [470.816315, 43.0], [583.106506, 46.0], [661.343811, 45.0], [807.402283, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 282.1108 Da; putative annotation: Salidroside; putative formula: C14H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:4310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335201", "EXTRACTSCAN": "13662", "SCANS": "13662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l1r-9540300000-985020329956ca158154"}, "peaks": [[59.012798, 511.0], [60.193199, 204.0], [63.475899, 214.0], [69.004402, 194.0], [71.012802, 560.0], [85.028297, 222.0], [89.023201, 491.0], [89.316704, 210.0], [101.023499, 309.0], [104.1996, 250.0], [108.863602, 209.0], [141.0681, 241.0], [161.044495, 301.0], [174.900406, 229.0], [221.926102, 277.0], [283.118591, 999.0], [415.160309, 801.0], [435.419312, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 309.0807 Da; putative annotation: 4-Acetamidophenyl D-glucopyranosiduronic acid; putative formula: C14H15NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335202", "EXTRACTSCAN": "13663", "SCANS": "13663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5900000000-97522c14435862167bd1"}, "peaks": [[59.013199, 145.0], [59.013699, 128.0], [71.012199, 193.0], [71.012802, 379.0], [71.013298, 561.0], [71.013901, 512.0], [71.014503, 317.0], [71.014999, 139.0], [72.991302, 161.0], [72.991898, 362.0], [72.9925, 579.0], [72.993103, 609.0], [72.993698, 404.0], [72.994202, 204.0], [79.956299, 166.0], [79.957001, 231.0], [79.957703, 192.0], [79.958298, 114.0], [85.027603, 147.0], [85.028297, 321.0], [85.029099, 508.0], [85.0298, 522.0], [85.030502, 341.0], [85.031303, 168.0], [101.024597, 129.0], [107.047302, 198.0], [107.048401, 480.0], [107.0494, 786.0], [107.050499, 872.0], [107.051598, 600.0], [107.052597, 319.0], [107.053596, 102.0], [113.0215, 258.0], [113.022697, 583.0], [113.023804, 934.0], [113.024902, 999.0], [113.0261, 669.0], [113.027199, 343.0], [131.035599, 115.0], [187.002808, 221.0], [187.005295, 366.0], [187.007706, 429.0], [187.010101, 306.0], [187.012497, 166.0], [193.028198, 107.0], [193.030701, 309.0], [193.033295, 525.0], [193.035797, 644.0], [193.0383, 475.0], [193.040894, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 153.0254 Da; putative annotation: N/A; putative formula: C7H7NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_90_Top10_posneg:scan:1116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335203", "EXTRACTSCAN": "13664", "SCANS": "13664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910000000-3cf1029b50cc61744b25"}, "peaks": [[63.961899, 104.0], [63.962101, 124.0], [63.962299, 89.0], [71.013199, 91.0], [71.013496, 138.0], [71.013802, 135.0], [71.014099, 84.0], [72.991798, 77.0], [72.992104, 201.0], [72.992401, 493.0], [72.992699, 817.0], [72.992897, 999.0], [72.993202, 736.0], [72.9935, 409.0], [72.993797, 108.0], [79.981003, 86.0], [85.029297, 114.0], [85.029602, 122.0], [85.029999, 81.0], [93.960403, 80.0], [101.023804, 99.0], [101.0243, 141.0], [101.024803, 126.0], [106.065102, 104.0], [106.065697, 186.0], [106.0662, 257.0], [106.066704, 215.0], [106.0672, 127.0], [113.023003, 87.0], [113.023598, 187.0], [113.024101, 295.0], [113.024696, 311.0], [113.025299, 206.0], [113.025902, 102.0], [155.015793, 124.0], [155.0168, 204.0], [155.0177, 231.0], [155.0186, 161.0], [155.019501, 85.0], [170.025497, 157.0], [170.026596, 353.0], [170.027603, 564.0], [170.028702, 609.0], [170.029694, 409.0], [170.030807, 209.0], [212.035797, 87.0], [212.037201, 163.0], [212.038696, 235.0], [212.0401, 208.0], [212.041595, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thelephoric acid (delta mass: 32.0264 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335204", "EXTRACTSCAN": "13665", "SCANS": "13665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0019000000-2a438529f3a9d6dc0d3c"}, "peaks": [[68.8293, 34.0], [111.853798, 18.0], [158.377502, 17.0], [211.038101, 16.0], [215.323105, 19.0], [235.039307, 49.0], [243.028702, 24.0], [251.035507, 44.0], [256.5336, 18.0], [261.018402, 34.0], [267.030396, 62.0], [279.02951, 116.0], [283.024597, 54.0], [295.025085, 58.0], [307.024414, 61.0], [311.020386, 49.0], [323.018799, 131.0], [324.028015, 247.0], [333.002197, 37.0], [339.049805, 21.0], [351.014709, 999.0], [382.99231, 37.0], [383.040985, 717.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 146.049 Da; putative annotation: N/A; putative formula: C6H11O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335205", "EXTRACTSCAN": "13666", "SCANS": "13666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7920000000-52cb15f4fed572152b4d"}, "peaks": [[57.0336, 384.0], [58.0289, 339.0], [59.012901, 743.0], [71.012802, 742.0], [72.991997, 961.0], [73.028503, 927.0], [78.958099, 633.0], [80.964104, 794.0], [83.049202, 317.0], [85.028603, 760.0], [87.007797, 999.0], [96.959198, 397.0], [99.007797, 366.0], [99.924599, 334.0], [101.0233, 852.0], [103.919197, 275.0], [110.023804, 285.0], [111.007698, 296.0], [111.044197, 542.0], [112.039299, 276.0], [113.023499, 631.0], [115.039101, 278.0], [115.9198, 369.0], [123.044197, 459.0], [124.039497, 374.0], [125.0233, 320.0], [127.0392, 370.0], [129.018295, 280.0], [135.080795, 316.0], [136.908997, 439.0], [137.059998, 333.0], [138.055099, 316.0], [147.080704, 303.0], [149.060104, 294.0], [154.0504, 320.0], [163.060196, 522.0], [165.091599, 406.0], [190.086594, 378.0], [191.070999, 372.0], [191.107407, 621.0], [192.102707, 275.0], [193.086807, 360.0], [207.102798, 288.0], [208.097504, 411.0], [210.648895, 357.0], [234.077499, 282.0], [253.108398, 293.0], [279.087189, 288.0], [297.097595, 505.0], [339.107788, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 218.0398 Da; putative annotation: N/A; putative formula: C14H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:8304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335206", "EXTRACTSCAN": "13667", "SCANS": "13667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1159000000-6cfd6f077301c6697dc3"}, "peaks": [[57.0336, 34.0], [59.013, 12.0], [71.013199, 14.0], [83.049698, 217.0], [89.023903, 19.0], [109.029503, 20.0], [121.029198, 95.0], [125.024399, 13.0], [147.044998, 38.0], [169.014008, 14.0], [179.071304, 26.0], [201.017197, 15.0], [205.086807, 269.0], [206.090393, 33.0], [227.068802, 577.0], [228.072296, 81.0], [239.068802, 11.0], [327.12381, 274.0], [328.127014, 77.0], [349.105896, 999.0], [350.109406, 248.0], [351.111115, 11.0], [477.176697, 42.0], [499.15799, 78.0], [500.161896, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 428.0889 Da; putative annotation: N/A; putative formula: C17H20N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:11446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335207", "EXTRACTSCAN": "13668", "SCANS": "13668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6961000000-7ca537f67b8c9a4c7684"}, "peaks": [[59.013302, 356.0], [61.243099, 39.0], [70.702003, 55.0], [71.013397, 313.0], [73.028999, 67.0], [75.922897, 40.0], [85.029099, 113.0], [87.008499, 79.0], [88.990196, 40.0], [89.0242, 553.0], [97.029198, 55.0], [99.008698, 86.0], [101.024399, 381.0], [101.0606, 108.0], [111.008904, 62.0], [113.024696, 211.0], [119.034897, 160.0], [119.050301, 73.0], [125.024597, 79.0], [131.034805, 218.0], [138.849503, 41.0], [139.415695, 48.0], [142.595505, 51.0], [145.029495, 182.0], [149.045593, 173.0], [161.045197, 59.0], [161.069504, 42.0], [161.917801, 46.0], [163.039902, 101.0], [169.013794, 109.0], [174.956696, 59.0], [175.695694, 48.0], [179.056, 58.0], [191.055603, 97.0], [229.357605, 43.0], [241.981598, 45.0], [255.029907, 92.0], [257.045502, 89.0], [284.03241, 213.0], [285.040192, 999.0], [286.043304, 137.0], [313.143707, 48.0], [331.155212, 125.0], [340.242798, 57.0], [399.239197, 113.0], [493.207703, 60.0], [502.638702, 44.0], [518.158813, 47.0], [552.770874, 46.0], [577.263184, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 290.136 Da; putative annotation: N/A; putative formula: C13H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:8323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335208", "EXTRACTSCAN": "13669", "SCANS": "13669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9602000000-6096136a714c8802f117"}, "peaks": [[52.669498, 85.0], [55.7211, 73.0], [56.579201, 74.0], [59.013199, 648.0], [59.596699, 76.0], [60.648102, 79.0], [71.013397, 624.0], [73.0289, 97.0], [73.679001, 109.0], [74.856499, 89.0], [77.652199, 94.0], [78.887001, 82.0], [85.029198, 120.0], [87.008301, 109.0], [89.0242, 999.0], [90.508598, 100.0], [94.980598, 222.0], [101.0242, 585.0], [111.008797, 88.0], [113.024399, 400.0], [119.034897, 350.0], [125.024399, 89.0], [131.035004, 314.0], [149.045502, 194.0], [153.945206, 96.0], [161.0457, 153.0], [165.055695, 148.0], [174.311203, 94.0], [184.595703, 91.0], [188.101196, 99.0], [191.055801, 148.0], [261.133698, 236.0], [267.939392, 104.0], [300.998901, 358.0], [345.134399, 130.0], [373.278412, 97.0], [393.175201, 301.0], [394.17981, 142.0], [426.040314, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Erythrose-4-phosphate (delta mass: 90.039 Da; putative annotation: N/A; putative formula: CH6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD4-0803-NEG:scan:1941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335209", "EXTRACTSCAN": "13670", "SCANS": "13670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9210000000-edef5093580fb329831e"}, "peaks": [[78.960403, 300.0], [96.971703, 999.0], [97.566803, 21.0], [138.9841, 99.0], [168.994095, 33.0], [199.007706, 217.0], [229.017807, 26.0], [289.040405, 190.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 224.0684 Da; putative annotation: N/A; putative formula: C11H12O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_F4:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335210", "EXTRACTSCAN": "13671", "SCANS": "13671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-1980000000-b5dc2ea3cd05c1b2f590"}, "peaks": [[53.388199, 94.0], [53.929798, 95.0], [60.186001, 88.0], [76.450699, 100.0], [98.750603, 116.0], [118.182503, 105.0], [122.175201, 113.0], [125.024597, 154.0], [129.065399, 122.0], [137.024094, 175.0], [139.001297, 109.0], [148.935806, 114.0], [153.055496, 135.0], [165.020096, 129.0], [165.056107, 110.0], [182.0215, 280.0], [197.045502, 926.0], [205.050903, 127.0], [208.038193, 138.0], [223.061905, 420.0], [238.107407, 115.0], [245.081894, 168.0], [246.330597, 122.0], [257.8638, 118.0], [272.338898, 125.0], [289.071686, 999.0], [393.368286, 114.0], [400.099487, 133.0], [412.296814, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 88.0411 Da; putative annotation: N/A; putative formula: C6H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_94:scan:3871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335211", "EXTRACTSCAN": "13672", "SCANS": "13672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0091000000-6fe66e95d123df52072c"}, "peaks": [[143.912201, 238.0], [177.083603, 89.0], [212.025299, 504.0], [212.027603, 524.0], [212.029907, 608.0], [212.949493, 467.0], [213.026001, 769.0], [213.980301, 620.0], [214.729401, 258.0], [227.319504, 185.0], [227.983704, 576.0], [255.957199, 238.0], [256.000397, 850.0], [256.007996, 955.0], [256.013092, 592.0], [256.015686, 334.0], [256.015686, 697.0], [256.018188, 709.0], [299.988403, 999.0], [300.002106, 689.0], [343.999115, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Ser (delta mass: 35.9763 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335212", "EXTRACTSCAN": "13673", "SCANS": "13673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-3940000000-efd77d2a049131d3ce7f"}, "peaks": [[58.029099, 94.0], [58.029301, 144.0], [58.029499, 146.0], [58.029701, 94.0], [60.992699, 86.0], [60.992901, 74.0], [71.013496, 74.0], [71.013802, 75.0], [74.023697, 74.0], [74.024002, 235.0], [74.0243, 431.0], [74.024597, 607.0], [74.024902, 525.0], [74.0252, 318.0], [74.025497, 127.0], [116.070396, 104.0], [116.070999, 200.0], [116.071602, 295.0], [116.072197, 269.0], [116.0728, 166.0], [125.071297, 125.0], [125.071899, 192.0], [125.072601, 189.0], [125.073196, 119.0], [129.101807, 115.0], [129.102493, 235.0], [129.103195, 358.0], [129.103897, 344.0], [129.104599, 216.0], [129.105301, 98.0], [141.101395, 76.0], [141.102203, 173.0], [141.102997, 277.0], [141.103806, 298.0], [141.104599, 200.0], [141.105392, 102.0], [173.090103, 129.0], [173.091095, 402.0], [173.092194, 712.0], [173.093307, 964.0], [173.094406, 788.0], [173.095505, 468.0], [173.096497, 171.0], [203.099701, 112.0], [203.100998, 380.0], [203.102402, 703.0], [203.103806, 999.0], [203.105103, 879.0], [203.106506, 540.0], [203.107895, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 16.9927 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335213", "EXTRACTSCAN": "13674", "SCANS": "13674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9300000000-53b7e3d9e010bfa81f21"}, "peaks": [[55.018902, 80.0], [57.034599, 39.0], [58.0061, 56.0], [59.013901, 511.0], [60.0173, 26.0], [69.034698, 26.0], [71.014, 999.0], [72.017303, 38.0], [72.993202, 81.0], [73.029602, 121.0], [75.008904, 73.0], [76.012199, 35.0], [83.014, 76.0], [85.029602, 152.0], [87.008698, 28.0], [89.024498, 497.0], [90.027901, 25.0], [97.029503, 37.0], [101.024498, 615.0], [113.024498, 73.0], [115.040001, 21.0], [119.035004, 112.0], [131.035004, 54.0], [143.034897, 14.0], [144.039001, 18.0], [149.045593, 34.0], [161.0457, 17.0], [163.061096, 200.0], [179.0513, 13.0], [180.054001, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 492.2004 Da; putative annotation: N/A; putative formula: C26H36O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B4:scan:3240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335214", "EXTRACTSCAN": "13675", "SCANS": "13675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9603084000-dfca75ab02de34e63baa"}, "peaks": [[59.012402, 270.0], [61.987, 171.0], [66.136002, 24.0], [66.139397, 40.0], [71.012398, 238.0], [88.141899, 29.0], [89.023003, 544.0], [101.023201, 38.0], [113.023003, 55.0], [114.184898, 28.0], [119.033401, 28.0], [131.033798, 211.0], [131.957001, 30.0], [149.044403, 482.0], [165.054596, 62.0], [298.349915, 31.0], [359.150696, 192.0], [371.1492, 224.0], [399.355804, 32.0], [463.200897, 38.0], [595.151489, 60.0], [595.240173, 999.0], [596.241516, 152.0], [608.183777, 38.0], [641.246521, 623.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 628.5124 Da; putative annotation: N/A; putative formula: C46H64N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S05:scan:2958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335215", "EXTRACTSCAN": "13676", "SCANS": "13676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-116r-9771003050-834fbafa5d6b397fb6a1"}, "peaks": [[56.935699, 37.0], [57.034801, 71.0], [59.014099, 225.0], [61.988201, 132.0], [66.4048, 32.0], [71.012901, 130.0], [72.992401, 43.0], [78.958603, 125.0], [85.029404, 404.0], [87.008904, 63.0], [95.014198, 140.0], [96.403702, 37.0], [96.931602, 34.0], [97.065903, 35.0], [99.008797, 142.0], [101.557602, 39.0], [103.004303, 52.0], [109.0653, 34.0], [112.985703, 65.0], [113.024803, 614.0], [139.006805, 61.0], [139.112503, 53.0], [152.9953, 43.0], [171.1026, 45.0], [175.025299, 207.0], [191.5336, 44.0], [196.036606, 48.0], [209.1185, 41.0], [215.268906, 77.0], [255.233398, 317.0], [256.236206, 77.0], [279.199402, 42.0], [279.232697, 134.0], [280.235504, 67.0], [281.24939, 92.0], [283.265686, 208.0], [284.268188, 103.0], [291.195496, 54.0], [293.212006, 44.0], [294.219391, 53.0], [295.228699, 51.0], [300.973907, 51.0], [311.222504, 74.0], [312.226013, 60.0], [627.501282, 524.0], [628.508728, 72.0], [743.517273, 55.0], [744.53009, 45.0], [803.523682, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 399.8455 Da; putative annotation: N/A; putative formula: C13H4O3S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.954000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:5110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335216", "EXTRACTSCAN": "13677", "SCANS": "13677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g3-1915000000-b5a93ede4ac660c47935"}, "peaks": [[59.014099, 18.0], [70.772697, 18.0], [71.015297, 21.0], [73.0261, 84.0], [83.007401, 21.0], [85.023399, 21.0], [87.007103, 42.0], [88.426003, 18.0], [89.028297, 42.0], [91.644997, 18.0], [95.009201, 18.0], [97.032204, 42.0], [99.005096, 18.0], [101.022003, 84.0], [103.932701, 18.0], [111.008003, 18.0], [113.023399, 105.0], [115.038902, 21.0], [117.017403, 21.0], [119.040497, 42.0], [120.073097, 21.0], [131.032196, 18.0], [132.705704, 18.0], [143.035599, 145.0], [144.017197, 18.0], [159.026703, 335.0], [161.044601, 999.0], [177.042892, 63.0], [179.0495, 590.0], [180.060699, 21.0], [207.0457, 63.0], [225.059006, 146.0], [249.054504, 18.0], [263.077209, 84.0], [281.086792, 42.0], [309.083191, 84.0], [311.085297, 42.0], [323.099609, 42.0], [339.088715, 649.0], [340.13501, 21.0], [341.102509, 495.0], [342.094696, 21.0], [369.105713, 63.0], [387.124298, 42.0], [399.117004, 63.0], [401.138214, 42.0], [521.176025, 21.0], [603.186707, 42.0], [681.210571, 21.0], [741.155579, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 560.3339 Da; putative annotation: N/A; putative formula: C26H49N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335217", "EXTRACTSCAN": "13678", "SCANS": "13678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9500000000-834385e363646762fd5e"}, "peaks": [[58.004601, 35.0], [59.012501, 703.0], [71.012398, 454.0], [72.991699, 69.0], [83.012398, 19.0], [85.028, 75.0], [87.007103, 23.0], [89.023003, 999.0], [91.797302, 10.0], [95.012299, 30.0], [101.023003, 356.0], [113.023003, 265.0], [119.0336, 392.0], [131.033707, 31.0], [135.043793, 118.0], [136.047302, 22.0], [143.033997, 22.0], [149.044205, 28.0], [161.0233, 41.0], [161.0439, 29.0], [179.034302, 31.0], [179.054993, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neochlorogenic acid (delta mass: 144.0419 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:4881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335218", "EXTRACTSCAN": "13679", "SCANS": "13679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1902100000-50fbad2fe95595a26fc5"}, "peaks": [[54.063, 15.0], [68.008102, 14.0], [73.029099, 22.0], [83.154701, 16.0], [87.008797, 19.0], [89.533699, 15.0], [92.636299, 16.0], [93.034401, 107.0], [111.045403, 18.0], [133.029495, 79.0], [134.037598, 42.0], [135.045197, 999.0], [137.024307, 64.0], [161.024307, 226.0], [179.035004, 547.0], [182.332108, 19.0], [274.738403, 18.0], [335.077301, 485.0], [337.075592, 20.0], [341.088593, 22.0], [404.566711, 19.0], [497.131012, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_63RM_BESC-845-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run750:scan:1930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335219", "EXTRACTSCAN": "13680", "SCANS": "13680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0100900000-6e55fb4bcddd31dd14f2"}, "peaks": [[71.013802, 31.0], [73.029404, 17.0], [85.029503, 12.0], [89.024399, 23.0], [101.024498, 60.0], [113.024498, 35.0], [125.024498, 10.0], [159.029907, 13.0], [161.045593, 62.0], [202.078796, 60.0], [281.043213, 29.0], [293.088013, 24.0], [311.150085, 78.0], [443.165588, 15.0], [443.192291, 999.0], [453.176605, 11.0], [489.138306, 10.0], [489.197998, 108.0], [489.270294, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Decyl beta-D-glucopyranoside (delta mass: 208.0579 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335220", "EXTRACTSCAN": "13681", "SCANS": "13681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l1r-9502300000-2e84ae59ad68003d7205"}, "peaks": [[53.473202, 22.0], [53.476002, 44.0], [55.017899, 72.0], [57.0336, 42.0], [59.0098, 23.0], [59.012901, 816.0], [71.0131, 466.0], [72.9925, 37.0], [73.028702, 211.0], [81.034302, 10.0], [83.013298, 108.0], [85.028999, 261.0], [85.033897, 19.0], [87.007797, 22.0], [89.018501, 15.0], [89.024002, 333.0], [95.013603, 42.0], [97.029099, 18.0], [99.008598, 67.0], [101.017303, 21.0], [101.019096, 15.0], [101.024101, 804.0], [101.030998, 18.0], [101.033997, 15.0], [113.0243, 320.0], [119.034897, 129.0], [125.024696, 21.0], [129.018707, 11.0], [141.621002, 12.0], [143.035294, 52.0], [159.029907, 31.0], [161.045395, 179.0], [176.401398, 11.0], [179.056, 51.0], [190.025803, 11.0], [227.166702, 11.0], [263.076385, 11.0], [319.212585, 583.0], [350.042297, 12.0], [366.35199, 12.0], [384.431213, 12.0], [442.024109, 12.0], [481.265106, 999.0], [481.321991, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 632.3853 Da; putative annotation: N/A; putative formula: C27H52N8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:2945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335221", "EXTRACTSCAN": "13682", "SCANS": "13682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4i-9705000050-510e647b47dee3e1f68a"}, "peaks": [[57.952202, 15.0], [59.013599, 143.0], [61.922401, 16.0], [61.9883, 163.0], [71.014099, 167.0], [71.491402, 18.0], [71.963898, 289.0], [71.968201, 42.0], [72.993103, 158.0], [73.029701, 19.0], [74.575401, 19.0], [75.008904, 127.0], [79.053101, 20.0], [84.085999, 17.0], [85.029602, 233.0], [86.032799, 14.0], [87.008797, 28.0], [89.0242, 18.0], [95.014, 32.0], [99.008904, 68.0], [101.024597, 25.0], [103.003799, 40.0], [112.986, 21.0], [113.024597, 427.0], [114.027802, 90.0], [115.028702, 20.0], [117.019699, 29.0], [129.019501, 18.0], [129.976303, 20.0], [131.035294, 18.0], [146.966202, 24.0], [175.025208, 106.0], [187.861404, 19.0], [193.035797, 273.0], [194.039505, 94.0], [195.041107, 41.0], [235.048004, 21.0], [289.058014, 34.0], [307.034088, 19.0], [351.057587, 463.0], [352.061401, 327.0], [352.101288, 19.0], [353.061493, 226.0], [634.896118, 18.0], [694.217529, 18.0], [824.420715, 36.0], [825.419678, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 204.0632 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096906_n:scan:1305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335222", "EXTRACTSCAN": "13683", "SCANS": "13683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-9616800000-2375026fe0064e43d860"}, "peaks": [[57.032902, 20.0], [59.012402, 447.0], [71.012398, 296.0], [72.991501, 10.0], [73.028, 94.0], [83.012199, 38.0], [85.028, 117.0], [87.007301, 41.0], [89.022903, 177.0], [95.012398, 39.0], [97.027802, 18.0], [99.007103, 22.0], [101.023003, 238.0], [106.040802, 14.0], [112.015099, 12.0], [113.023003, 234.0], [119.0336, 77.0], [124.014999, 20.0], [125.023003, 40.0], [143.033707, 41.0], [147.080093, 47.0], [149.059601, 147.0], [163.074997, 24.0], [187.096802, 13.0], [191.107193, 13.0], [279.139008, 16.0], [297.149689, 254.0], [315.160309, 999.0], [385.164886, 12.0], [459.202698, 612.0], [477.213013, 653.0], [519.224304, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 164.0487 Da; putative annotation: N/A; putative formula: C10H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G9_252:scan:215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335223", "EXTRACTSCAN": "13684", "SCANS": "13684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7790000000-b720ef246eb6b8dd68cd"}, "peaks": [[55.018002, 20.0], [57.0336, 12.0], [59.012901, 271.0], [71.0131, 176.0], [73.028702, 55.0], [83.013199, 29.0], [85.0289, 75.0], [87.0084, 10.0], [89.023903, 99.0], [95.013397, 11.0], [99.008598, 22.0], [101.024101, 288.0], [113.0243, 80.0], [119.034798, 45.0], [131.034805, 13.0], [133.050507, 232.0], [143.034607, 11.0], [153.056503, 15.0], [159.029404, 10.0], [161.045502, 82.0], [179.056503, 11.0], [181.051895, 12.0], [193.071594, 40.0], [295.103394, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 20-((6-O-Hexopyranosylhexopyranosyl)oxy)-14-hydroxypregn-5-en-3-yl 2,6-dideoxy-4-O-(6-deoxy-3-O-methylhexopyranosyl)-3-O-methylhexopyranoside (delta mass: 46.0205 Da; putative annotation: N/A; putative formula: C5H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C3_RC3_01_8477:scan:377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335224", "EXTRACTSCAN": "13685", "SCANS": "13685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0921000008-fb589a8def27fe4cf219"}, "peaks": [[71.0168, 26.0], [83.013901, 17.0], [85.030998, 52.0], [89.0261, 19.0], [95.013702, 16.0], [97.028999, 11.0], [99.008202, 28.0], [101.024803, 191.0], [111.011299, 15.0], [111.046898, 16.0], [113.025398, 198.0], [119.036201, 55.0], [125.0243, 82.0], [131.035004, 17.0], [143.035995, 101.0], [144.044296, 11.0], [149.044495, 12.0], [155.037292, 13.0], [159.029999, 56.0], [161.045898, 520.0], [179.056107, 225.0], [185.046005, 10.0], [221.067307, 125.0], [233.063507, 14.0], [245.068298, 45.0], [263.076294, 167.0], [264.081512, 16.0], [305.092285, 15.0], [323.098999, 252.0], [324.104614, 13.0], [333.245911, 39.0], [477.322815, 35.0], [637.398682, 50.0], [638.39917, 18.0], [639.344788, 18.0], [799.452087, 153.0], [800.452026, 56.0], [961.50238, 999.0], [962.505371, 310.0], [963.512573, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 85.8778 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335225", "EXTRACTSCAN": "13686", "SCANS": "13686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-6901000000-02ff4dc3b92c92c7fb1a"}, "peaks": [[71.012604, 344.0], [72.991898, 41.0], [73.028397, 19.0], [75.0075, 28.0], [84.007896, 104.0], [85.028297, 32.0], [86.023499, 21.0], [87.007599, 67.0], [89.0233, 999.0], [90.026703, 59.0], [97.028198, 24.0], [101.0233, 356.0], [102.026703, 27.0], [113.023399, 279.0], [114.026802, 12.0], [118.965103, 46.0], [119.033897, 484.0], [120.037201, 39.0], [129.018494, 28.0], [131.033905, 60.0], [131.081802, 20.0], [143.034103, 90.0], [146.960007, 26.0], [149.044907, 55.0], [159.029404, 10.0], [161.044907, 141.0], [161.057205, 10.0], [173.103607, 45.0], [174.955307, 181.0], [179.055496, 380.0], [180.058502, 43.0], [184.001404, 19.0], [195.050598, 222.0], [221.066803, 100.0], [222.070099, 10.0], [341.109314, 207.0], [342.113586, 69.0], [343.121185, 26.0], [379.093811, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Palatinose CollisionEnergy:102040 (delta mass: 95.9972 Da; putative annotation: N/A; putative formula: C3N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:7044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335226", "EXTRACTSCAN": "13687", "SCANS": "13687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9200000000-4733be096385d0f9bc89"}, "peaks": [[56.816101, 24.0], [57.9147, 23.0], [59.013599, 104.0], [60.520302, 23.0], [64.341103, 25.0], [71.013901, 117.0], [78.9589, 694.0], [83.020699, 32.0], [89.024498, 125.0], [93.640999, 25.0], [94.990097, 999.0], [101.024498, 70.0], [113.0243, 42.0], [119.035004, 62.0], [131.630493, 27.0], [143.035507, 30.0], [161.044601, 37.0], [171.503601, 32.0], [179.056107, 259.0], [192.558395, 24.0], [221.066101, 113.0], [238.546402, 25.0], [249.841202, 29.0], [298.763214, 29.0], [309.590912, 31.0], [309.6362, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1288.4387 Da; putative annotation: N/A; putative formula: C92H56N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1463.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B3:scan:1748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335227", "EXTRACTSCAN": "13688", "SCANS": "13688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6900000000-1a6e77e74f5fabd0eb83"}, "peaks": [[59.014, 119.0], [69.034798, 56.0], [71.014099, 482.0], [71.019096, 26.0], [72.993401, 38.0], [73.029701, 174.0], [79.019203, 21.0], [81.035103, 54.0], [83.014297, 72.0], [85.0298, 428.0], [85.036003, 25.0], [87.009102, 319.0], [95.014297, 51.0], [97.029701, 162.0], [99.009102, 51.0], [101.024803, 157.0], [103.040604, 24.0], [111.009003, 36.0], [113.024902, 999.0], [113.040199, 24.0], [115.003998, 50.0], [125.025002, 193.0], [127.041, 44.0], [131.035706, 99.0], [135.528793, 21.0], [143.035599, 57.0], [155.035797, 254.0], [157.014694, 175.0], [161.046494, 100.0], [173.046707, 147.0], [175.025497, 243.0], [203.056198, 131.0], [215.057602, 40.0], [221.069504, 31.0], [275.078613, 58.0], [335.098999, 85.0], [361.116302, 54.0], [377.10849, 21.0], [391.125488, 60.0], [465.12619, 49.0], [479.140503, 27.0], [497.152191, 25.0], [521.15448, 31.0], [539.164124, 203.0], [743.227112, 177.0], [761.23938, 70.0], [919.253479, 31.0], [921.315674, 122.0], [923.296387, 80.0], [1125.367676, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 321.0894 Da; putative annotation: N/A; putative formula: C12H21NO5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_AAM_S1_W1:scan:1339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335228", "EXTRACTSCAN": "13689", "SCANS": "13689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nnc-0694010000-b79cdc2c7ae2053d5bb5"}, "peaks": [[123.032303, 214.0], [131.072296, 32.0], [138.020996, 32.0], [139.027496, 65.0], [156.106003, 103.0], [183.069595, 37.0], [184.080505, 150.0], [192.106003, 716.0], [210.1147, 999.0], [216.100601, 203.0], [231.083405, 210.0], [254.104004, 396.0], [254.161697, 132.0], [271.04599, 45.0], [325.137085, 99.0], [332.132904, 50.0], [356.251312, 52.0], [358.17981, 756.0], [531.304077, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 174.0013 Da; putative annotation: N/A; putative formula: C5H7N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:9142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335229", "EXTRACTSCAN": "13690", "SCANS": "13690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vn-4910000000-902b40bdf702a70569d6"}, "peaks": [[50.748699, 12.0], [57.033199, 36.0], [59.012299, 517.0], [71.012398, 152.0], [72.9916, 196.0], [73.027802, 61.0], [75.007202, 80.0], [82.657097, 13.0], [84.020103, 12.0], [84.349197, 14.0], [85.027901, 490.0], [87.007301, 48.0], [88.854103, 12.0], [89.022598, 118.0], [94.209, 13.0], [95.012199, 153.0], [96.958504, 15.0], [99.007004, 134.0], [101.022697, 64.0], [102.025002, 12.0], [103.001999, 145.0], [111.007896, 16.0], [113.022697, 999.0], [115.002197, 31.0], [117.017197, 61.0], [118.967903, 14.0], [121.027702, 736.0], [129.0177, 46.0], [131.032898, 92.0], [133.012894, 43.0], [141.015305, 93.0], [147.116104, 980.0], [157.013, 40.0], [163.024094, 17.0], [175.022903, 178.0], [189.881805, 13.0], [191.106506, 51.0], [193.033493, 853.0], [193.084595, 22.0], [202.9646, 25.0], [202.986496, 77.0], [203.031906, 356.0], [217.001907, 56.0], [222.110703, 25.0], [285.0737, 18.0], [367.209412, 88.0], [367.356995, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 76.0169 Da; putative annotation: N/A; putative formula: C3N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098359_n:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335230", "EXTRACTSCAN": "13691", "SCANS": "13691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9430000000-374fb658050afa31626f"}, "peaks": [[59.012402, 161.0], [62.799702, 48.0], [67.005203, 52.0], [71.012398, 246.0], [72.9916, 115.0], [73.028, 227.0], [73.925301, 63.0], [75.007401, 999.0], [78.957603, 171.0], [85.028, 77.0], [87.007599, 77.0], [87.661598, 54.0], [89.023102, 376.0], [96.958801, 713.0], [96.9683, 79.0], [97.028, 103.0], [101.023201, 317.0], [113.023102, 180.0], [115.038696, 78.0], [119.033997, 119.0], [126.903999, 229.0], [143.033997, 86.0], [161.044693, 408.0], [179.055298, 190.0], [216.909302, 83.0], [221.065994, 320.0], [254.914993, 86.0], [260.882111, 178.0], [263.078094, 73.0], [278.251587, 77.0], [280.934296, 174.0], [296.92749, 119.0], [296.992615, 65.0], [297.082001, 278.0], [362.829803, 88.0], [374.856415, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 342.1146 Da; putative annotation: N/A; putative formula: C19H15N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:5828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335231", "EXTRACTSCAN": "13692", "SCANS": "13692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7900000000-3f97afdfd5a5b4a26f9f"}, "peaks": [[59.012798, 46.0], [59.013199, 59.0], [59.013699, 52.0], [71.011703, 53.0], [71.012299, 181.0], [71.012802, 331.0], [71.013397, 464.0], [71.014, 394.0], [71.014503, 233.0], [71.015099, 85.0], [72.991302, 123.0], [72.991898, 264.0], [72.9925, 413.0], [72.993103, 407.0], [72.993599, 258.0], [72.994202, 118.0], [85.027603, 104.0], [85.028297, 211.0], [85.029099, 324.0], [85.0298, 315.0], [85.030602, 200.0], [85.031303, 94.0], [89.023804, 49.0], [89.024597, 56.0], [89.025398, 44.0], [101.022598, 62.0], [101.023598, 110.0], [101.024498, 125.0], [101.025497, 62.0], [103.001198, 51.0], [103.002197, 104.0], [103.003197, 158.0], [103.004204, 145.0], [103.005203, 87.0], [113.021698, 109.0], [113.022903, 219.0], [113.024002, 336.0], [113.0252, 330.0], [113.026299, 208.0], [113.027397, 95.0], [131.035507, 42.0], [193.025497, 43.0], [193.028107, 194.0], [193.030594, 509.0], [193.033203, 848.0], [193.035706, 999.0], [193.0383, 721.0], [193.040802, 400.0], [193.043396, 131.0], [193.045898, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 203.0789 Da; putative annotation: N/A; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335232", "EXTRACTSCAN": "13693", "SCANS": "13693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-2920000000-f7c16cf35f34f77654f2"}, "peaks": [[55.0187, 26.0], [58.029301, 24.0], [59.013599, 55.0], [71.013702, 84.0], [73.029404, 65.0], [83.013702, 170.0], [85.029297, 36.0], [86.024498, 13.0], [89.0243, 77.0], [95.013802, 31.0], [97.029297, 58.0], [101.0243, 176.0], [113.024399, 426.0], [115.040001, 17.0], [119.035004, 15.0], [125.024597, 10.0], [131.034897, 10.0], [140.035294, 159.0], [142.050903, 999.0], [143.034897, 41.0], [161.045502, 292.0], [179.056, 114.0], [202.072098, 551.0], [364.125885, 10.0], [382.135315, 40.0], [406.137207, 21.0], [586.199524, 29.0], [628.206604, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 173.106 Da; putative annotation: N/A; putative formula: C9H11N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_VAX3T2:scan:610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335233", "EXTRACTSCAN": "13694", "SCANS": "13694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0291000000-e15435b202b08f0b21a6"}, "peaks": [[79.9589, 16.0], [112.985497, 184.0], [124.0065, 30.0], [132.0448, 42.0], [136.911102, 21.0], [197.0457, 51.0], [212.002197, 999.0], [213.005402, 53.0], [317.083496, 65.0], [385.193115, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 200.1048 Da; putative annotation: N/A; putative formula: C10H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:3667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335234", "EXTRACTSCAN": "13695", "SCANS": "13695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6904000000-47d4429bf036848a5366"}, "peaks": [[61.560501, 32.0], [71.0131, 659.0], [72.113098, 31.0], [73.028702, 230.0], [75.920097, 32.0], [83.012901, 104.0], [83.069603, 34.0], [85.028702, 333.0], [89.023598, 351.0], [92.6539, 31.0], [99.0084, 53.0], [101.023598, 782.0], [103.813904, 38.0], [105.830704, 34.0], [113.023399, 433.0], [119.034103, 146.0], [130.425095, 30.0], [131.033401, 35.0], [138.031296, 76.0], [143.034302, 40.0], [153.054703, 54.0], [159.028595, 111.0], [161.044403, 464.0], [173.544205, 392.0], [179.056, 36.0], [181.087204, 39.0], [317.159302, 219.0], [361.100006, 44.0], [361.148895, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 258.1107 Da; putative annotation: N/A; putative formula: C12H18O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:6132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335235", "EXTRACTSCAN": "13696", "SCANS": "13696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-96b08350519ab89c8454"}, "peaks": [[56.152401, 27.0], [69.005402, 225.0], [69.009399, 49.0], [69.034401, 29.0], [81.821602, 31.0], [103.920601, 38.0], [121.029701, 73.0], [123.044899, 234.0], [136.052597, 38.0], [137.024002, 188.0], [137.060593, 49.0], [139.039093, 35.0], [151.039902, 999.0], [151.092697, 31.0], [152.047806, 351.0], [160.495407, 30.0], [180.042801, 44.0], [191.129105, 31.0], [195.0298, 295.0], [196.037704, 328.0], [197.0448, 35.0], [205.087204, 40.0], [240.3862, 36.0], [247.097305, 67.0], [254.166, 37.0], [263.130096, 49.0], [265.108704, 35.0], [358.091187, 163.0], [427.159912, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 1272.614 Da; putative annotation: N/A; putative formula: C62H96O27)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1451.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_13:scan:2258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335236", "EXTRACTSCAN": "13697", "SCANS": "13697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9820000000-2beff4cb73318b98ea97"}, "peaks": [[50.984299, 150.0], [59.012199, 999.0], [65.041801, 156.0], [66.781998, 165.0], [66.873497, 161.0], [71.012398, 762.0], [85.028297, 284.0], [89.023102, 463.0], [99.007004, 185.0], [101.023102, 622.0], [113.023102, 522.0], [131.033997, 338.0], [143.033798, 418.0], [161.044601, 486.0], [162.9711, 198.0], [164.2043, 200.0], [172.951294, 222.0], [179.056305, 190.0], [200.289902, 203.0], [205.070999, 277.0], [221.0672, 299.0], [437.266907, 225.0], [651.205627, 212.0], [898.356506, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 156.0511 Da; putative annotation: N/A; putative formula: C2H4N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335237", "EXTRACTSCAN": "13698", "SCANS": "13698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-be8664803336ce2abc3b"}, "peaks": [[85.028099, 19.0], [93.033203, 12.0], [96.958801, 18.0], [133.028, 87.0], [134.036102, 303.0], [137.023499, 26.0], [149.059906, 60.0], [155.033798, 17.0], [160.015701, 63.0], [175.039001, 51.0], [177.018799, 80.0], [178.026306, 70.0], [193.049805, 999.0], [293.765991, 11.0], [334.069397, 108.0], [349.093109, 101.0], [349.131592, 19.0], [349.1875, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 181.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S040:scan:10281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335238", "EXTRACTSCAN": "13699", "SCANS": "13699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0906000000-8bfe450eb42a478c5f5a"}, "peaks": [[113.026802, 68.0], [132.049606, 26.0], [134.059097, 105.0], [135.056702, 15.0], [138.034103, 23.0], [175.024597, 52.0], [178.051193, 999.0], [179.049805, 97.0], [183.065002, 18.0], [188.0979, 36.0], [189.117493, 27.0], [195.051193, 18.0], [353.086914, 37.0], [354.081207, 37.0], [355.0672, 73.0], [355.151794, 55.0], [357.08609, 104.0], [357.107086, 357.0], [357.128601, 80.0], [357.305786, 49.0], [358.088715, 104.0], [358.120789, 49.0], [359.074585, 37.0], [359.090607, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 329.1929 Da; putative annotation: N/A; putative formula: C19H27N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B5:scan:5312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335239", "EXTRACTSCAN": "13700", "SCANS": "13700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-9720000000-54e08ae0c1a5c905a4e7"}, "peaks": [[54.807701, 259.0], [57.034901, 84.0], [59.014099, 846.0], [69.034897, 75.0], [71.014099, 954.0], [72.9935, 59.0], [73.029701, 145.0], [78.919098, 163.0], [78.959396, 316.0], [80.917099, 129.0], [80.965599, 63.0], [83.014503, 90.0], [85.0298, 223.0], [87.009102, 177.0], [87.045403, 124.0], [89.024696, 408.0], [96.970398, 106.0], [101.024803, 530.0], [103.040703, 84.0], [111.009201, 227.0], [113.024803, 284.0], [129.019897, 253.0], [131.035507, 362.0], [145.051193, 337.0], [173.046295, 376.0], [197.155396, 999.0], [205.072495, 608.0], [215.165894, 372.0], [247.083603, 88.0], [329.200195, 60.0], [347.208191, 377.0], [449.261597, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 311.9646 Da; putative annotation: N/A; putative formula: C8H13N2OPS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:10294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335240", "EXTRACTSCAN": "13701", "SCANS": "13701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g4-9422000000-b3851fe5f36672e93893"}, "peaks": [[55.017502, 56.0], [57.033199, 173.0], [59.012402, 558.0], [61.987, 113.0], [71.012398, 400.0], [72.9916, 255.0], [73.028099, 67.0], [75.007301, 384.0], [76.968498, 139.0], [78.957497, 904.0], [80.963699, 88.0], [83.012299, 44.0], [84.044197, 87.0], [85.028, 898.0], [87.007202, 161.0], [89.022903, 169.0], [94.979103, 261.0], [95.012398, 193.0], [96.958603, 85.0], [99.007301, 197.0], [101.023201, 91.0], [103.002296, 144.0], [112.984299, 109.0], [113.023003, 999.0], [114.026497, 51.0], [115.002296, 77.0], [117.018097, 98.0], [129.018005, 80.0], [131.033798, 46.0], [146.0811, 121.0], [154.946503, 55.0], [162.021896, 221.0], [175.023697, 118.0], [179.1073, 55.0], [184.876099, 46.0], [191.106995, 74.0], [193.0345, 218.0], [202.886002, 49.0], [220.853104, 82.0], [222.849701, 71.0], [245.154602, 110.0], [277.122711, 45.0], [297.185486, 69.0], [299.201691, 784.0], [300.204987, 187.0], [311.168396, 342.0], [312.172302, 54.0], [325.182007, 165.0], [343.190613, 517.0], [344.193512, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 756.1904 Da; putative annotation: N/A; putative formula: C36H36O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN12a:scan:6280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335241", "EXTRACTSCAN": "13702", "SCANS": "13702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0900000000-fe690bc4b629ed1ad896"}, "peaks": [[72.991501, 20.0], [85.027802, 132.0], [101.022797, 12.0], [111.007301, 999.0], [129.017807, 71.0], [135.044098, 13.0], [151.002502, 12.0], [154.997192, 207.0], [173.007904, 672.0], [179.0336, 36.0], [191.0186, 279.0], [299.019897, 50.0], [300.027405, 60.0], [301.034912, 56.0], [353.054688, 13.0], [609.146973, 38.0], [639.136719, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 82.0037 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335242", "EXTRACTSCAN": "13703", "SCANS": "13703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9140000000-7b8eb11bf66775e44df0"}, "peaks": [[50.825001, 47.0], [55.017399, 68.0], [56.3237, 55.0], [57.033001, 124.0], [58.486599, 50.0], [59.012402, 83.0], [59.755901, 50.0], [60.577499, 50.0], [60.884201, 55.0], [65.841599, 57.0], [71.012497, 74.0], [75.007202, 976.0], [77.197098, 59.0], [85.028, 769.0], [90.731598, 63.0], [91.793999, 61.0], [95.012604, 77.0], [113.023003, 266.0], [113.885399, 81.0], [126.7957, 59.0], [156.050003, 62.0], [171.769104, 63.0], [173.568893, 55.0], [203.054901, 105.0], [221.065994, 999.0], [250.778, 70.0], [271.317902, 67.0], [276.4935, 67.0], [291.357391, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 140.0839 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335243", "EXTRACTSCAN": "13704", "SCANS": "13704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9830000000-427e02c4140cb5a27d9c"}, "peaks": [[50.698101, 71.0], [54.963902, 77.0], [57.0331, 83.0], [59.0126, 619.0], [62.7146, 71.0], [71.012497, 476.0], [72.991699, 146.0], [75.007301, 243.0], [79.955902, 75.0], [85.028, 736.0], [87.007301, 226.0], [89.022903, 272.0], [95.012497, 227.0], [99.007301, 301.0], [103.002502, 89.0], [109.028099, 98.0], [113.023003, 602.0], [115.219803, 81.0], [117.018204, 217.0], [125.023003, 426.0], [129.018005, 108.0], [136.748398, 101.0], [137.022903, 114.0], [138.223999, 78.0], [139.075104, 999.0], [179.671097, 75.0], [191.070999, 290.0], [198.392303, 90.0], [220.036194, 122.0], [235.061295, 668.0], [235.097504, 370.0], [269.406586, 79.0], [310.328888, 98.0], [315.019806, 106.0], [315.053986, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 508.137 Da; putative annotation: N/A; putative formula: C32H22N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_GE2_01_8327:scan:419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335244", "EXTRACTSCAN": "13705", "SCANS": "13705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-1910400000-13ac3d6cb8e39eea0bd0"}, "peaks": [[83.051598, 362.0], [93.036797, 49.0], [107.0578, 50.0], [107.908897, 32.0], [109.027901, 130.0], [111.045403, 429.0], [121.026901, 94.0], [123.045197, 593.0], [124.323196, 28.0], [129.052002, 91.0], [137.024002, 348.0], [141.741898, 36.0], [155.032501, 999.0], [161.052597, 42.0], [169.051407, 54.0], [187.055496, 29.0], [198.045593, 60.0], [203.059494, 166.0], [213.046997, 72.0], [214.072006, 34.0], [231.069702, 87.0], [231.110992, 27.0], [233.114197, 50.0], [257.068115, 77.0], [268.099792, 61.0], [317.084412, 39.0], [395.174896, 52.0], [405.123199, 242.0], [405.161804, 61.0], [423.129486, 230.0], [447.142395, 38.0], [465.14151, 952.0], [469.341003, 87.0], [507.134613, 43.0], [511.204987, 63.0], [565.971497, 41.0], [783.014587, 40.0], [929.400696, 37.0], [930.459412, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 79.9682 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_G8_n:scan:21", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335245", "EXTRACTSCAN": "13706", "SCANS": "13706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-6920100000-d5ac5d34c0afff966336"}, "peaks": [[54.423, 15.0], [58.232601, 17.0], [70.742599, 16.0], [78.957703, 999.0], [96.968399, 147.0], [105.6679, 19.0], [134.046204, 187.0], [135.829102, 22.0], [141.863693, 19.0], [144.748001, 19.0], [150.979507, 27.0], [158.924606, 851.0], [174.979599, 324.0], [176.935501, 100.0], [181.453796, 22.0], [192.990799, 52.0], [196.197998, 23.0], [214.014297, 33.0], [215.131195, 23.0], [254.9478, 86.0], [272.957886, 329.0], [290.969299, 45.0], [312.93219, 23.0], [328.046906, 82.0], [352.924713, 42.0], [408.012787, 221.0], [424.195312, 23.0], [484.967804, 30.0], [531.287598, 19.0], [540.057922, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 136.0883 Da; putative annotation: N/A; putative formula: C9H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335246", "EXTRACTSCAN": "13707", "SCANS": "13707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-8910100000-3fa7ce41ee37ca5f28e3"}, "peaks": [[54.325802, 80.0], [59.013901, 511.0], [68.995598, 100.0], [71.013802, 385.0], [73.029602, 245.0], [73.782799, 70.0], [74.303101, 84.0], [77.996498, 87.0], [85.029503, 133.0], [85.246101, 76.0], [87.045097, 184.0], [89.024498, 109.0], [89.779701, 84.0], [91.462601, 230.0], [101.024498, 199.0], [103.759201, 79.0], [113.024002, 115.0], [117.033997, 119.0], [119.035896, 93.0], [135.065903, 154.0], [135.081802, 130.0], [139.040207, 286.0], [153.092194, 999.0], [163.317703, 87.0], [169.051407, 212.0], [288.812988, 121.0], [297.121307, 307.0], [397.979706, 106.0], [455.839813, 123.0], [471.366211, 108.0], [477.200104, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 270.1452 Da; putative annotation: N/A; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335247", "EXTRACTSCAN": "13708", "SCANS": "13708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9240000000-cd21665f686778653596"}, "peaks": [[57.0345, 19.0], [57.889198, 16.0], [59.013901, 603.0], [65.002296, 19.0], [65.143501, 15.0], [68.995796, 153.0], [71.013901, 220.0], [73.029404, 90.0], [75.004501, 42.0], [75.008797, 999.0], [75.012199, 17.0], [79.751701, 17.0], [83.013901, 50.0], [85.029503, 76.0], [85.839996, 20.0], [89.024399, 78.0], [89.842697, 21.0], [91.462997, 64.0], [94.6092, 21.0], [101.0243, 75.0], [112.985397, 60.0], [113.024399, 35.0], [117.019203, 26.0], [119.035004, 26.0], [130.632507, 21.0], [134.037598, 55.0], [146.037399, 99.0], [149.060699, 30.0], [150.871002, 19.0], [164.047897, 52.0], [179.071304, 57.0], [181.086899, 23.0], [182.280594, 24.0], [198.1409, 21.0], [219.050903, 130.0], [225.112, 23.0], [227.035294, 29.0], [227.128906, 38.0], [234.180893, 22.0], [237.061493, 596.0], [269.140594, 27.0], [279.072113, 316.0], [287.150299, 87.0], [302.03479, 31.0], [305.96109, 25.0], [329.123413, 28.0], [429.175415, 22.0], [447.186615, 30.0], [489.196594, 63.0], [507.2099, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 46.5364 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.619000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SPC-GM_n:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335248", "EXTRACTSCAN": "13709", "SCANS": "13709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-fdcee2e3d72212931d86"}, "peaks": [[85.028603, 10.0], [89.023598, 49.0], [90.0271, 29.0], [101.023598, 66.0], [102.027, 53.0], [119.033798, 12.0], [120.0373, 17.0], [163.060394, 15.0], [164.064102, 51.0], [165.065002, 22.0], [181.071198, 308.0], [181.089493, 12.0], [182.0746, 999.0], [183.075607, 477.0], [212.323196, 23.0], [212.349792, 27.0], [228.032806, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 302.8511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:3198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335249", "EXTRACTSCAN": "13710", "SCANS": "13710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9576100000-2762f75d8a9997171f9d"}, "peaks": [[59.012402, 891.0], [66.209198, 878.0], [71.012398, 435.0], [78.917397, 87.0], [78.957603, 543.0], [84.989502, 373.0], [89.022903, 578.0], [90.363602, 87.0], [97.7155, 154.0], [101.023003, 362.0], [108.403198, 78.0], [113.022797, 106.0], [114.344398, 93.0], [119.0336, 150.0], [148.675903, 82.0], [151.111893, 106.0], [152.994293, 597.0], [176.139801, 82.0], [179.055801, 152.0], [181.086594, 665.0], [184.855194, 82.0], [241.217194, 108.0], [253.217407, 142.0], [254.018005, 82.0], [255.231995, 467.0], [259.994904, 80.0], [279.2323, 466.0], [280.237396, 89.0], [281.247986, 640.0], [282.252808, 87.0], [283.263306, 889.0], [284.267303, 143.0], [301.2164, 103.0], [303.232208, 467.0], [304.236389, 142.0], [305.215302, 106.0], [305.250702, 104.0], [306.252197, 115.0], [331.266815, 100.0], [339.201202, 518.0], [341.108307, 999.0], [342.111511, 96.0], [345.229706, 92.0], [358.92749, 85.0], [387.294891, 109.0], [480.311798, 137.0], [481.411987, 87.0], [481.447113, 505.0], [607.452393, 96.0], [643.410828, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 84.0244 Da; putative annotation: N/A; putative formula: C3H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_15_HILICneg:scan:14244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335250", "EXTRACTSCAN": "13711", "SCANS": "13711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6912000000-27b7dab76b03a7eb62ea"}, "peaks": [[43.267899, 143.0], [59.014099, 591.0], [71.014198, 415.0], [73.029404, 188.0], [85.030602, 175.0], [89.024696, 332.0], [94.8564, 125.0], [99.727402, 142.0], [101.025101, 307.0], [105.588699, 124.0], [113.024399, 999.0], [115.327599, 121.0], [119.036201, 162.0], [143.034897, 213.0], [161.0457, 890.0], [179.0569, 275.0], [219.0215, 130.0], [221.066498, 334.0], [372.327911, 157.0], [383.115997, 681.0], [425.131805, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 171.127 Da; putative annotation: N/A; putative formula: C9H17NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335251", "EXTRACTSCAN": "13712", "SCANS": "13712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dj-1935000000-7d59c56aa463f217a735"}, "peaks": [[57.0331, 26.0], [83.043999, 13.0], [83.048897, 223.0], [83.053802, 14.0], [109.028198, 72.0], [121.028297, 301.0], [147.032196, 14.0], [147.044098, 245.0], [170.117905, 807.0], [171.121399, 18.0], [178.123199, 39.0], [179.070602, 141.0], [196.133804, 159.0], [205.086594, 698.0], [206.090393, 18.0], [217.087097, 12.0], [318.171112, 127.0], [327.124115, 999.0], [328.128204, 57.0], [498.250305, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 492.1375 Da; putative annotation: N/A; putative formula: C35H16N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8315:scan:329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335252", "EXTRACTSCAN": "13713", "SCANS": "13713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390001000-86d480d3bee3105c3543"}, "peaks": [[74.843201, 13.0], [86.946602, 12.0], [87.008499, 17.0], [121.028, 169.0], [135.044601, 41.0], [141.018295, 49.0], [161.020004, 23.0], [163.035202, 26.0], [175.009796, 17.0], [180.536301, 17.0], [190.024506, 57.0], [191.038696, 11.0], [205.050797, 999.0], [206.757904, 10.0], [209.555695, 19.0], [223.061005, 98.0], [249.080002, 24.0], [297.526794, 15.0], [323.095093, 57.0], [367.102997, 61.0], [445.139893, 18.0], [517.098572, 22.0], [529.151001, 14.0], [651.194397, 130.0], [651.258484, 13.0], [652.16803, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309370 Pumiloside (delta mass: 46.0188 Da; putative annotation: N/A; putative formula: C5H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_RE8_01_8494:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335253", "EXTRACTSCAN": "13714", "SCANS": "13714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0271090000-81febc30efb10c759f0f"}, "peaks": [[174.960403, 79.0], [183.054596, 154.0], [240.737198, 101.0], [246.416107, 93.0], [248.330307, 77.0], [249.105499, 63.0], [253.580307, 59.0], [279.076202, 404.0], [303.036194, 75.0], [328.898987, 57.0], [460.79129, 65.0], [511.174713, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylpiperidine-2,6-dione (delta mass: 23.9993 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "150.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:21:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335254", "EXTRACTSCAN": "13715", "SCANS": "13715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgi-0900000000-0c9a456752992bbfc716"}, "peaks": [[75.270798, 12.0], [83.025803, 20.0], [94.0308, 75.0], [106.422203, 13.0], [107.038002, 103.0], [108.021698, 314.0], [108.046799, 596.0], [108.058296, 53.0], [109.006104, 15.0], [109.0504, 17.0], [120.046402, 57.0], [122.025703, 26.0], [122.062103, 135.0], [126.0317, 190.0], [131.0383, 31.0], [132.046494, 68.0], [133.016098, 999.0], [134.019897, 15.0], [150.041794, 560.0], [150.055801, 624.0], [150.505295, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acerogenin G (delta mass: 116.1211 Da; putative annotation: N/A; putative formula: C3H12N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089763:M1:scan:3437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335255", "EXTRACTSCAN": "13716", "SCANS": "13716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-2965100000-fe7dbf150d1ccd5900f9"}, "peaks": [[54.867298, 24.0], [54.938801, 23.0], [55.2589, 22.0], [61.987499, 36.0], [69.682297, 31.0], [79.956703, 100.0], [87.3395, 26.0], [92.927803, 35.0], [93.908302, 26.0], [96.959396, 159.0], [98.955597, 39.0], [99.925301, 39.0], [102.055298, 34.0], [127.870102, 82.0], [140.467499, 29.0], [159.860397, 29.0], [163.111801, 36.0], [167.002502, 45.0], [170.884598, 88.0], [177.128494, 557.0], [178.132202, 36.0], [191.107895, 999.0], [192.111801, 45.0], [193.123199, 90.0], [203.107895, 330.0], [207.102997, 104.0], [216.723602, 33.0], [241.038696, 63.0], [258.437988, 29.0], [265.14801, 174.0], [265.196198, 35.0], [268.082489, 34.0], [272.2854, 36.0], [293.180115, 193.0], [293.397095, 31.0], [297.153198, 280.0], [298.157593, 70.0], [299.153809, 67.0], [309.153503, 114.0], [333.188385, 61.0], [345.1297, 41.0], [346.133789, 33.0], [353.202087, 154.0], [381.244385, 683.0], [382.247314, 102.0], [412.21109, 77.0], [412.265289, 66.0], [413.107697, 42.0], [413.2229, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 400.1525 Da; putative annotation: N/A; putative formula: C22H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097072_n:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335256", "EXTRACTSCAN": "13717", "SCANS": "13717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-7910200000-02018170d65e0f974987"}, "peaks": [[59.012501, 999.0], [62.593399, 135.0], [71.012398, 540.0], [72.991798, 184.0], [89.022797, 698.0], [101.023003, 525.0], [110.264503, 165.0], [113.0233, 588.0], [119.0336, 434.0], [138.847305, 186.0], [141.091797, 189.0], [157.0858, 212.0], [181.049896, 526.0], [182.054001, 176.0], [203.091507, 203.0], [243.162704, 183.0], [323.289398, 211.0], [417.155487, 334.0], [418.161194, 495.0], [547.541382, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 534.4747 Da; putative annotation: N/A; putative formula: C29H58N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_4c:scan:5555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335257", "EXTRACTSCAN": "13718", "SCANS": "13718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m60-9717200000-3285069b98ab7f142502"}, "peaks": [[59.0126, 892.0], [71.012497, 545.0], [73.028198, 115.0], [74.023499, 483.0], [78.957802, 262.0], [80.963898, 92.0], [83.012497, 124.0], [85.028099, 105.0], [87.055, 313.0], [89.023102, 601.0], [97.028198, 90.0], [99.055, 474.0], [101.023102, 537.0], [104.034103, 255.0], [112.039001, 158.0], [113.023003, 297.0], [113.0345, 301.0], [117.065697, 291.0], [119.033302, 138.0], [129.065796, 90.0], [131.0448, 407.0], [136.039307, 84.0], [141.065704, 155.0], [154.049393, 418.0], [161.044205, 179.0], [166.049606, 81.0], [179.054794, 149.0], [216.160202, 209.0], [241.216293, 96.0], [255.2314, 118.0], [271.226501, 171.0], [306.242615, 138.0], [323.268005, 93.0], [324.253204, 218.0], [335.269196, 97.0], [337.28479, 106.0], [349.284698, 312.0], [350.235504, 370.0], [351.238586, 155.0], [364.249786, 77.0], [366.253113, 80.0], [367.257996, 186.0], [381.273987, 999.0], [382.278687, 171.0], [397.268311, 238.0], [399.283691, 84.0], [411.284698, 779.0], [412.287201, 110.0], [436.37851, 297.0], [683.503784, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 98.0833 Da; putative annotation: N/A; putative formula: C5H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D4:scan:146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335258", "EXTRACTSCAN": "13719", "SCANS": "13719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-9210000000-fc41ee94f22f2200fa0c"}, "peaks": [[54.117901, 13.0], [57.714298, 12.0], [67.524399, 14.0], [67.622803, 12.0], [68.995796, 118.0], [71.013702, 30.0], [78.959099, 999.0], [80.965302, 29.0], [84.854401, 13.0], [88.040001, 21.0], [89.0242, 103.0], [92.927902, 245.0], [92.932503, 15.0], [94.925102, 406.0], [96.922203, 75.0], [96.969597, 982.0], [101.024696, 19.0], [112.985603, 128.0], [124.007401, 70.0], [127.051804, 21.0], [135.031204, 186.0], [138.980606, 34.0], [145.061996, 123.0], [145.098495, 25.0], [146.982498, 17.0], [147.082001, 16.0], [154.914993, 17.0], [168.691299, 13.0], [176.0009, 14.0], [183.914703, 13.0], [197.621704, 14.0], [236.865494, 57.0], [241.011398, 28.0], [245.045807, 16.0], [257.863586, 14.0], [259.022491, 258.0], [260.891998, 61.0], [267.073486, 144.0], [278.858612, 34.0], [280.854706, 20.0], [338.819397, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 152.0735 Da; putative annotation: N/A; putative formula: C11H8N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:3_DEG_lignin_met:scan:3656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335259", "EXTRACTSCAN": "13720", "SCANS": "13720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-2396000000-ad28ae2d6b9df69a0eca"}, "peaks": [[51.375099, 47.0], [69.033699, 256.0], [71.049202, 415.0], [91.021103, 112.0], [105.222397, 49.0], [108.060501, 58.0], [121.028503, 282.0], [125.909401, 58.0], [134.036697, 113.0], [149.096695, 120.0], [168.052994, 62.0], [177.091599, 225.0], [184.924805, 57.0], [192.989502, 80.0], [196.055099, 65.0], [216.990494, 68.0], [221.081497, 999.0], [228.9888, 617.0], [242.987198, 110.0], [248.995499, 609.0], [264.989502, 69.0], [266.985687, 416.0], [269.001587, 250.0], [271.207214, 180.0], [292.983612, 98.0], [303.150391, 131.0], [304.983093, 129.0], [305.213898, 75.0], [312.992096, 110.0], [315.196198, 626.0], [332.981293, 250.0], [337.179413, 192.0], [352.979889, 276.0], [357.015686, 86.0], [372.98941, 135.0], [373.156097, 236.0], [373.240601, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 649.5212 Da; putative annotation: N/A; putative formula: C38H71N3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "828.577000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H7_neg2_BR1:scan:11172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335260", "EXTRACTSCAN": "13721", "SCANS": "13721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-8701901540-0cfe5881f7bfdd5f0772"}, "peaks": [[59.012402, 238.0], [66.173401, 45.0], [66.495003, 43.0], [71.012398, 219.0], [71.162804, 71.0], [71.168404, 150.0], [71.171898, 108.0], [78.957497, 58.0], [82.3964, 52.0], [87.007202, 54.0], [89.023003, 589.0], [92.075302, 50.0], [101.023003, 257.0], [113.023102, 218.0], [119.033699, 406.0], [143.033905, 110.0], [152.994507, 112.0], [161.044098, 68.0], [179.054901, 294.0], [279.233704, 101.0], [325.311707, 142.0], [327.020813, 67.0], [355.322815, 104.0], [410.364594, 999.0], [415.225891, 150.0], [461.304596, 419.0], [468.622406, 45.0], [479.316895, 106.0], [486.754486, 55.0], [648.59552, 70.0], [666.604614, 93.0], [683.05542, 50.0], [741.544983, 975.0], [759.894775, 48.0], [774.617615, 51.0], [828.668274, 917.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 372.1221 Da; putative annotation: N/A; putative formula: C21H16N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094682:HZ-NEG:scan:14170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335261", "EXTRACTSCAN": "13722", "SCANS": "13722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-2913000000-8d71b7d79ecb7b93007b"}, "peaks": [[52.4053, 40.0], [54.920502, 42.0], [61.987, 199.0], [71.012604, 125.0], [80.291496, 57.0], [85.028198, 86.0], [92.926903, 52.0], [94.924103, 62.0], [95.013199, 52.0], [96.9589, 65.0], [101.023399, 124.0], [102.955704, 154.0], [107.012604, 184.0], [110.974503, 68.0], [111.0075, 97.0], [112.984398, 109.0], [113.0233, 118.0], [114.581802, 45.0], [123.007401, 283.0], [123.044098, 61.0], [125.0233, 489.0], [139.002594, 99.0], [140.010605, 75.0], [151.002594, 312.0], [164.926605, 55.0], [167.033905, 169.0], [168.005203, 171.0], [169.013306, 677.0], [170.016296, 70.0], [174.955704, 88.0], [208.638, 52.0], [227.071594, 337.0], [228.0737, 57.0], [276.920197, 73.0], [311.078094, 124.0], [313.057404, 999.0], [314.060211, 140.0], [375.133606, 59.0], [541.13739, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 19.8139 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.859000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B11_278:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335262", "EXTRACTSCAN": "13723", "SCANS": "13723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-2900000000-0a4badcbba705a86716e"}, "peaks": [[59.013, 33.0], [60.5247, 11.0], [67.856003, 11.0], [71.013199, 109.0], [73.0289, 73.0], [77.154404, 14.0], [78.964996, 21.0], [80.980103, 16.0], [83.013397, 15.0], [85.028702, 31.0], [87.008202, 33.0], [87.410698, 16.0], [88.850601, 12.0], [96.958, 59.0], [96.975899, 41.0], [98.971497, 111.0], [100.668503, 14.0], [101.024002, 119.0], [103.504799, 15.0], [113.0242, 38.0], [116.954597, 18.0], [122.969299, 96.0], [156.580505, 14.0], [159.0298, 35.0], [160.934402, 176.0], [161.045395, 358.0], [179.0569, 19.0], [180.8591, 999.0], [180.892502, 15.0], [180.940002, 37.0], [181.051804, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 224.8639 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:3113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335263", "EXTRACTSCAN": "13724", "SCANS": "13724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9628200000-59640808afe81569eb7c"}, "peaks": [[59.012402, 894.0], [60.015701, 23.0], [61.9869, 560.0], [66.183899, 62.0], [71.012299, 115.0], [86.023598, 47.0], [89.022797, 296.0], [90.026299, 52.0], [91.0271, 50.0], [101.022903, 93.0], [102.026199, 27.0], [113.023201, 73.0], [114.026604, 24.0], [119.033401, 108.0], [120.036903, 26.0], [121.028503, 228.0], [121.037697, 44.0], [123.043701, 232.0], [143.033997, 47.0], [161.044693, 57.0], [162.047806, 35.0], [163.049301, 34.0], [179.055496, 222.0], [180.058502, 128.0], [181.059494, 162.0], [182.063507, 42.0], [245.190201, 26.0], [267.2323, 30.0], [279.232086, 166.0], [280.237213, 31.0], [281.247803, 103.0], [282.240906, 102.0], [283.265015, 179.0], [299.200714, 35.0], [312.253601, 64.0], [321.210297, 25.0], [341.108185, 166.0], [342.111206, 198.0], [343.112793, 999.0], [344.115692, 523.0], [359.259491, 24.0], [368.317688, 24.0], [403.195404, 27.0], [403.246307, 118.0], [403.322205, 113.0], [403.356689, 111.0], [404.149292, 29.0], [404.253387, 23.0], [404.326599, 26.0], [404.361298, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 164.0808 Da; putative annotation: N/A; putative formula: C6H8N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335264", "EXTRACTSCAN": "13725", "SCANS": "13725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-097u-9500000000-58b7918ee95e778f5720"}, "peaks": [[55.018002, 77.0], [57.033798, 135.0], [58.005001, 29.0], [59.010201, 33.0], [59.013, 823.0], [63.023201, 79.0], [65.002502, 553.0], [66.005997, 25.0], [67.018097, 78.0], [68.997398, 21.0], [71.013199, 708.0], [72.9925, 344.0], [73.028801, 79.0], [75.008202, 223.0], [79.956802, 41.0], [83.013298, 24.0], [85.0242, 27.0], [85.029099, 689.0], [85.034203, 24.0], [86.032097, 29.0], [87.0084, 149.0], [88.039902, 26.0], [89.024002, 86.0], [91.018501, 856.0], [92.022003, 38.0], [92.084702, 37.0], [95.013496, 158.0], [99.008499, 241.0], [103.003502, 37.0], [108.021797, 159.0], [109.029602, 107.0], [111.008904, 85.0], [113.024498, 750.0], [114.028099, 34.0], [115.0037, 21.0], [117.019302, 29.0], [123.008904, 37.0], [124.016701, 93.0], [129.019699, 31.0], [131.034897, 23.0], [137.060593, 135.0], [152.012207, 30.0], [159.044998, 80.0], [161.060898, 331.0], [175.024506, 150.0], [181.050705, 999.0], [181.087006, 108.0], [182.054596, 117.0], [193.035294, 213.0], [276.087494, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Quinolinediol (delta mass: 55.0876 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335265", "EXTRACTSCAN": "13726", "SCANS": "13726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5900000000-9741ff5671018e95ecd4"}, "peaks": [[36.9645, 71.0], [41.9963, 142.0], [44.995201, 71.0], [55.0173, 142.0], [57.9674, 71.0], [59.013199, 354.0], [61.9874, 71.0], [66.002899, 71.0], [71.052399, 71.0], [73.025299, 142.0], [77.034897, 71.0], [79.955902, 142.0], [80.959396, 212.0], [83.986603, 142.0], [85.024101, 71.0], [87.007896, 142.0], [89.038399, 71.0], [95.019699, 71.0], [96.004501, 71.0], [97.013802, 142.0], [99.0383, 71.0], [101.058296, 71.0], [104.045601, 142.0], [105.031303, 71.0], [107.013802, 71.0], [108.017899, 71.0], [109.023697, 71.0], [111.038902, 142.0], [112.009598, 71.0], [113.018799, 71.0], [113.996498, 71.0], [115.040298, 71.0], [116.917099, 71.0], [131.033997, 212.0], [132.041397, 142.0], [133.023499, 71.0], [135.037704, 142.0], [142.027695, 71.0], [154.993103, 71.0], [158.0224, 71.0], [159.036301, 212.0], [159.548996, 142.0], [160.039307, 999.0], [170.0186, 71.0], [171.0224, 71.0], [175.028397, 212.0], [181.112, 71.0], [187.011093, 71.0], [188.031097, 142.0], [215.054794, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 195.9776 Da; putative annotation: N/A; putative formula: C4H5O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335266", "EXTRACTSCAN": "13727", "SCANS": "13727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-6940000000-a3501eaf72f299717050"}, "peaks": [[59.012402, 130.0], [71.012299, 103.0], [72.9916, 75.0], [73.028099, 55.0], [78.957397, 869.0], [83.012604, 72.0], [85.027802, 69.0], [89.022903, 77.0], [96.958603, 580.0], [96.968002, 507.0], [100.039101, 69.0], [101.022797, 87.0], [101.054398, 53.0], [112.9842, 70.0], [113.023003, 186.0], [115.002502, 59.0], [132.978394, 104.0], [136.931305, 69.0], [138.927704, 54.0], [138.969406, 188.0], [138.978699, 94.0], [146.959793, 586.0], [148.956802, 99.0], [152.985199, 110.0], [157.012695, 68.0], [158.9776, 90.0], [162.979904, 67.0], [164.925797, 273.0], [166.923706, 116.0], [174.955002, 999.0], [180.990005, 132.0], [198.991501, 165.0], [202.940796, 115.0], [204.990097, 119.0], [216.921402, 61.0], [223.000595, 236.0], [241.0121, 692.0], [242.014603, 55.0], [248.923096, 71.0], [258.916199, 63.0], [259.022186, 61.0], [262.937714, 68.0], [268.883514, 60.0], [268.909607, 53.0], [278.914886, 62.0], [282.028992, 222.0], [300.040802, 298.0], [304.914886, 56.0], [362.327087, 53.0], [403.067505, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 72.0105 Da; putative annotation: N/A; putative formula: C5N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335267", "EXTRACTSCAN": "13728", "SCANS": "13728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9411100000-1309eb34325001d89baf"}, "peaks": [[52.172901, 39.0], [57.0331, 138.0], [59.012501, 599.0], [61.483002, 35.0], [68.753601, 37.0], [71.012398, 440.0], [71.048897, 63.0], [72.5383, 37.0], [72.9916, 190.0], [73.028, 62.0], [75.007202, 612.0], [79.731003, 40.0], [81.637001, 35.0], [85.028, 867.0], [86.919998, 43.0], [87.007401, 229.0], [89.023102, 139.0], [95.012299, 128.0], [99.007301, 310.0], [103.002098, 81.0], [108.020302, 49.0], [113.023003, 999.0], [114.951202, 42.0], [115.002098, 74.0], [116.010101, 50.0], [117.017998, 122.0], [123.043404, 57.0], [127.038803, 198.0], [131.324203, 40.0], [135.044403, 44.0], [149.059799, 129.0], [175.0242, 134.0], [177.931503, 42.0], [195.010803, 59.0], [245.118195, 133.0], [263.092804, 113.0], [263.1297, 260.0], [303.073212, 168.0], [305.138885, 176.0], [309.234314, 52.0], [377.162994, 59.0], [403.42569, 50.0], [432.821198, 52.0], [439.115295, 182.0], [439.171112, 494.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of QUINIC ACID (delta mass: 203.9439 Da; putative annotation: N/A; putative formula: C3H4N4O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_1_C18neg:scan:459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335268", "EXTRACTSCAN": "13729", "SCANS": "13729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kg-4900000000-1eb6b7f3340e74bf9c92"}, "peaks": [[59.012501, 267.0], [71.012299, 124.0], [72.9916, 127.0], [73.028099, 54.0], [75.007401, 99.0], [78.957497, 50.0], [79.956001, 29.0], [83.012299, 32.0], [85.028099, 230.0], [87.007202, 108.0], [89.023003, 140.0], [94.028198, 50.0], [95.012299, 35.0], [96.007599, 29.0], [96.958603, 423.0], [96.9683, 73.0], [99.007401, 80.0], [101.023102, 83.0], [103.002502, 55.0], [110.070602, 33.0], [111.007401, 96.0], [111.018402, 27.0], [113.022903, 284.0], [115.002296, 99.0], [117.017899, 34.0], [124.005699, 67.0], [124.014, 149.0], [129.017899, 57.0], [131.033493, 76.0], [138.031006, 30.0], [149.044296, 149.0], [153.028793, 113.0], [154.061096, 53.0], [155.045502, 34.0], [159.029205, 28.0], [161.044601, 76.0], [166.016998, 36.0], [167.020096, 847.0], [168.024399, 60.0], [173.008194, 48.0], [175.024399, 60.0], [179.055405, 268.0], [191.0186, 54.0], [191.055206, 999.0], [192.058304, 70.0], [193.034897, 85.0], [243.063095, 32.0], [249.097794, 28.0], [253.130798, 55.0], [373.037109, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00386049-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (delta mass: 135.9739 Da; putative annotation: N/A; putative formula: C5N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335269", "EXTRACTSCAN": "13730", "SCANS": "13730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1119004000-2b538e31a03bf71f2681"}, "peaks": [[53.0172, 16.0], [61.333599, 16.0], [62.041199, 17.0], [72.109497, 20.0], [85.028198, 120.0], [88.914497, 19.0], [91.468201, 21.0], [112.472298, 19.0], [128.942093, 22.0], [131.9776, 23.0], [151.002502, 90.0], [167.964096, 19.0], [178.998703, 39.0], [191.019806, 49.0], [191.057205, 20.0], [205.050095, 26.0], [212.491501, 21.0], [255.029999, 101.0], [271.02359, 180.0], [272.028992, 41.0], [300.027588, 999.0], [301.033905, 431.0], [302.038513, 68.0], [323.016815, 127.0], [324.019012, 25.0], [382.155304, 23.0], [609.146179, 547.0], [610.149414, 133.0], [628.225586, 23.0], [644.457275, 26.0], [653.115723, 38.0], [698.676819, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 480.1787 Da; putative annotation: N/A; putative formula: C22H25N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep1:scan:401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335270", "EXTRACTSCAN": "13731", "SCANS": "13731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p7-8920000000-ab73f49cf07bc7842d3c"}, "peaks": [[56.086899, 135.0], [58.022099, 123.0], [59.012798, 238.0], [61.987598, 166.0], [67.9217, 149.0], [69.883003, 121.0], [71.012802, 257.0], [72.513901, 130.0], [72.992203, 205.0], [78.508102, 145.0], [78.5271, 131.0], [78.644096, 124.0], [81.570396, 131.0], [83.535103, 121.0], [85.028603, 264.0], [86.121902, 124.0], [87.007698, 302.0], [89.023399, 359.0], [101.023697, 169.0], [113.023804, 505.0], [131.033997, 186.0], [133.013397, 152.0], [134.664902, 130.0], [138.393799, 130.0], [193.034698, 999.0], [195.0327, 981.0], [223.720398, 185.0], [225.917007, 137.0], [228.335007, 172.0], [244.085297, 141.0], [269.594513, 129.0], [303.362213, 317.0], [484.467102, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 71.037 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:2448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335271", "EXTRACTSCAN": "13732", "SCANS": "13732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-9530000000-ba14c486a3b73e06ee06"}, "peaks": [[52.303398, 102.0], [53.904202, 146.0], [55.018398, 144.0], [58.850601, 133.0], [59.013199, 419.0], [71.013397, 999.0], [73.029198, 162.0], [79.556503, 121.0], [85.029099, 378.0], [88.040199, 351.0], [88.161903, 111.0], [89.0242, 444.0], [94.568604, 120.0], [101.024399, 797.0], [113.024498, 335.0], [119.034698, 159.0], [125.010101, 134.0], [143.035004, 171.0], [161.045898, 506.0], [205.995193, 140.0], [207.305405, 127.0], [240.063507, 157.0], [247.804794, 122.0], [250.094101, 302.0], [250.145294, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 131.0324 Da; putative annotation: N/A; putative formula: C5H10NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335272", "EXTRACTSCAN": "13733", "SCANS": "13733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-70a64bffbd859a3e35a5"}, "peaks": [[55.0186, 121.0], [59.018299, 751.0], [59.027401, 424.0], [59.063702, 63.0], [71.016502, 999.0], [73.033096, 105.0], [85.031197, 415.0], [89.022003, 231.0], [96.014099, 80.0], [101.022202, 329.0], [148.041794, 298.0], [149.033798, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Oleoylglycine (delta mass: 44.0257 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:6845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335273", "EXTRACTSCAN": "13734", "SCANS": "13734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9003000000-2503d58e445f393b7cfd"}, "peaks": [[61.986698, 16.0], [72.043999, 14.0], [74.0233, 999.0], [81.212601, 11.0], [91.799797, 17.0], [116.9272, 39.0], [118.0495, 17.0], [208.824799, 11.0], [230.027802, 10.0], [292.262787, 40.0], [294.280212, 20.0], [320.259186, 198.0], [320.294586, 26.0], [338.269806, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tuberonic acid glucoside (delta mass: 143.0365 Da; putative annotation: N/A; putative formula: C3H6N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335274", "EXTRACTSCAN": "13735", "SCANS": "13735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9635000000-56a0671d0f6afa931ff0"}, "peaks": [[59.012501, 914.0], [71.012398, 184.0], [72.9916, 36.0], [73.028, 14.0], [83.012497, 13.0], [85.028099, 34.0], [87.007401, 11.0], [89.023003, 337.0], [91.798599, 18.0], [95.012199, 14.0], [101.023003, 218.0], [109.028397, 12.0], [113.023003, 119.0], [116.049202, 125.0], [119.033501, 152.0], [135.043793, 71.0], [160.039307, 185.0], [161.0233, 45.0], [163.111801, 112.0], [179.034103, 21.0], [197.044998, 17.0], [202.050003, 111.0], [207.1017, 303.0], [232.061203, 13.0], [262.071411, 115.0], [369.15509, 15.0], [387.16571, 999.0], [388.169708, 19.0], [470.181305, 46.0], [530.199402, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 310.0559 Da; putative annotation: N/A; putative formula: C12H14N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335275", "EXTRACTSCAN": "13736", "SCANS": "13736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-4062cb2dc95a401b3217"}, "peaks": [[61.986698, 18.0], [91.797401, 25.0], [91.803596, 11.0], [133.028, 24.0], [134.035995, 29.0], [135.043793, 229.0], [137.0233, 38.0], [161.023102, 66.0], [178.026306, 14.0], [179.033997, 271.0], [193.049698, 999.0], [194.053406, 14.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 154.1888 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:1879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335276", "EXTRACTSCAN": "13737", "SCANS": "13737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8908000000-df692dc12d6339250d73"}, "peaks": [[55.0191, 27.0], [59.014198, 284.0], [71.014198, 420.0], [73.0298, 184.0], [73.033401, 17.0], [83.014397, 62.0], [85.0298, 186.0], [87.009102, 22.0], [89.025002, 36.0], [95.014503, 22.0], [99.009003, 35.0], [101.024902, 514.0], [101.032997, 32.0], [113.025002, 248.0], [136.053802, 57.0], [143.035904, 28.0], [159.031403, 26.0], [161.046494, 308.0], [177.128998, 32.0], [191.108597, 65.0], [192.116592, 62.0], [216.113907, 19.0], [297.150513, 34.0], [315.184204, 239.0], [315.234589, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 187.083 Da; putative annotation: N/A; putative formula: C12H13NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_148NEG:scan:5080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335277", "EXTRACTSCAN": "13738", "SCANS": "13738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-1900000000-173588bfd921b2a94dcd"}, "peaks": [[55.636799, 23.0], [74.855301, 22.0], [81.034897, 72.0], [82.0616, 23.0], [83.050598, 152.0], [83.903397, 28.0], [84.053902, 61.0], [85.0298, 92.0], [90.746597, 25.0], [99.045502, 51.0], [100.048897, 26.0], [109.029999, 132.0], [110.033203, 89.0], [125.025101, 40.0], [126.028503, 37.0], [127.040802, 990.0], [128.044205, 483.0], [145.065994, 26.0], [148.775604, 33.0], [148.784805, 55.0], [148.804199, 50.0], [148.8134, 24.0], [148.822296, 29.0], [153.020294, 48.0], [153.054398, 27.0], [157.980698, 29.0], [165.914001, 26.0], [169.015396, 52.0], [170.018707, 43.0], [171.031006, 999.0], [172.034393, 590.0], [173.472504, 65.0], [192.206299, 28.0], [206.104004, 29.0], [213.596207, 27.0], [318.803894, 25.0], [376.125885, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 162.0531 Da; putative annotation: L-(?)-Sorbose - 40.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335278", "EXTRACTSCAN": "13739", "SCANS": "13739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9202000000-e8281d209efe91211a99"}, "peaks": [[55.997898, 256.0], [56.918701, 242.0], [59.012501, 999.0], [70.148697, 544.0], [70.152199, 774.0], [71.012497, 927.0], [78.957703, 590.0], [89.023003, 448.0], [96.779297, 321.0], [101.023598, 267.0], [119.034103, 253.0], [179.055801, 330.0], [180.710403, 291.0], [202.204895, 277.0], [297.828491, 246.0], [309.136108, 252.0], [341.10611, 429.0], [341.145111, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 486.1588 Da; putative annotation: 1-Kestose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096927_n:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335279", "EXTRACTSCAN": "13740", "SCANS": "13740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0012-9502000000-8d03ac2c313c41270ad0"}, "peaks": [[58.299301, 121.0], [58.921799, 144.0], [59.012299, 288.0], [71.012199, 345.0], [80.312798, 133.0], [81.985802, 142.0], [85.028603, 133.0], [89.023003, 662.0], [96.958702, 999.0], [98.732697, 144.0], [101.022903, 327.0], [101.333099, 161.0], [113.023102, 169.0], [142.423203, 136.0], [142.684402, 140.0], [143.033798, 155.0], [161.044693, 206.0], [179.055695, 449.0], [277.971008, 164.0], [334.155304, 159.0], [341.108887, 215.0], [383.119812, 545.0], [459.801514, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 226.1204 Da; putative annotation: 4-Oxododecanedioic acid; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A4:scan:699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335280", "EXTRACTSCAN": "13741", "SCANS": "13741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5970000000-5603fda363a31cc71ab2"}, "peaks": [[54.197201, 13.0], [56.2169, 13.0], [59.0131, 218.0], [59.260201, 14.0], [71.0131, 128.0], [73.0289, 41.0], [74.0839, 14.0], [75.008102, 19.0], [85.028999, 30.0], [87.008499, 17.0], [87.408096, 16.0], [89.024002, 202.0], [92.6166, 16.0], [101.0243, 114.0], [113.024597, 100.0], [113.4226, 14.0], [119.035103, 52.0], [153.019302, 213.0], [163.113205, 35.0], [164.033401, 17.0], [168.042206, 22.0], [181.123306, 447.0], [183.065903, 21.0], [187.098602, 23.0], [187.855698, 22.0], [196.748199, 18.0], [197.0457, 233.0], [224.112701, 19.0], [225.113403, 999.0], [294.935486, 18.0], [405.177887, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 324.194 Da; putative annotation: (2E,4E)-12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid; putative formula: C18H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097164_n:scan:1231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335281", "EXTRACTSCAN": "13742", "SCANS": "13742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-9501010000-712558ff841d1577549c"}, "peaks": [[57.167198, 135.0], [59.012402, 859.0], [61.514599, 122.0], [61.797401, 131.0], [71.012497, 999.0], [72.117203, 145.0], [73.028, 454.0], [83.0121, 188.0], [85.027901, 227.0], [89.022903, 541.0], [89.638298, 138.0], [99.043404, 154.0], [101.023102, 718.0], [101.084, 152.0], [113.023003, 516.0], [143.167007, 154.0], [161.044296, 508.0], [176.533997, 193.0], [197.044495, 163.0], [298.77829, 170.0], [309.068512, 235.0], [353.197906, 487.0], [503.250214, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 302.1377 Da; putative annotation: (5Z)-3-(.beta.-D-Glucopyranosyloxy)oct-5-enoic acid; putative formula: C14H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:15415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335282", "EXTRACTSCAN": "13743", "SCANS": "13743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5933200000-795213d4f66f46af0143"}, "peaks": [[50.944302, 114.0], [59.013, 376.0], [59.550598, 122.0], [65.058197, 107.0], [69.016899, 121.0], [71.012901, 280.0], [73.028702, 140.0], [73.106796, 114.0], [80.3461, 119.0], [84.954102, 130.0], [89.023697, 376.0], [101.023697, 709.0], [103.0392, 276.0], [113.023804, 179.0], [113.424004, 120.0], [119.034401, 203.0], [123.328102, 138.0], [126.566803, 119.0], [127.054298, 114.0], [136.444504, 110.0], [139.117203, 112.0], [140.833603, 120.0], [141.440598, 108.0], [143.033997, 164.0], [143.263794, 122.0], [161.045197, 458.0], [166.654907, 137.0], [176.886398, 127.0], [216.126907, 129.0], [221.657501, 134.0], [247.082993, 146.0], [288.898895, 121.0], [289.130005, 594.0], [297.21051, 150.0], [303.502899, 223.0], [305.506287, 154.0], [345.522614, 134.0], [346.851105, 121.0], [357.395386, 133.0], [367.181793, 128.0], [374.276611, 116.0], [383.912506, 130.0], [435.187195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 294.147 Da; putative annotation: Thymol-beta-D-glucoside; putative formula: C16H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C8:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335283", "EXTRACTSCAN": "13744", "SCANS": "13744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9704200000-4d91504d45c8917de5e1"}, "peaks": [[59.0131, 468.0], [71.013298, 261.0], [73.028999, 201.0], [75.0084, 57.0], [77.782799, 55.0], [83.013298, 94.0], [83.049698, 59.0], [85.029099, 167.0], [85.367203, 51.0], [87.044502, 65.0], [89.024002, 147.0], [89.129501, 54.0], [97.028503, 77.0], [99.044998, 143.0], [101.024101, 336.0], [113.024498, 153.0], [115.040802, 78.0], [122.884697, 57.0], [123.045403, 64.0], [125.097298, 88.0], [127.039398, 57.0], [139.206497, 58.0], [161.045898, 72.0], [165.091797, 532.0], [171.103897, 67.0], [187.096802, 73.0], [311.151886, 999.0], [473.203186, 402.0], [473.270691, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 69.9718 Da; putative annotation: N/A; putative formula: CH-1N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335284", "EXTRACTSCAN": "13745", "SCANS": "13745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-1970000000-420d47ff720e0d8532e8"}, "peaks": [[50.020599, 52.0], [59.545898, 53.0], [70.916603, 64.0], [76.307098, 54.0], [100.408401, 59.0], [115.137901, 53.0], [116.071899, 85.0], [128.034897, 147.0], [128.071304, 127.0], [130.3862, 56.0], [142.014603, 100.0], [146.046494, 90.0], [174.022095, 926.0], [218.012207, 999.0], [219.049103, 61.0], [239.184799, 62.0], [242.624496, 69.0], [262.063812, 79.0], [262.094788, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 226.0243 Da; putative annotation: N/A; putative formula: C6H11O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335285", "EXTRACTSCAN": "13746", "SCANS": "13746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m0l-2900100000-c88e0f9c8ffea64a4955"}, "peaks": [[52.635502, 36.0], [56.195202, 35.0], [57.9048, 34.0], [59.013302, 87.0], [59.385399, 35.0], [61.9524, 37.0], [71.013702, 239.0], [73.029503, 95.0], [89.0243, 558.0], [97.029503, 226.0], [101.0243, 565.0], [113.0243, 202.0], [115.040199, 155.0], [119.034897, 200.0], [121.021797, 47.0], [125.024399, 70.0], [129.019501, 92.0], [143.035095, 653.0], [161.045395, 693.0], [176.272598, 43.0], [179.056, 999.0], [189.0401, 484.0], [194.232697, 50.0], [221.066101, 62.0], [221.3992, 51.0], [291.072388, 349.0], [306.239685, 48.0], [309.082397, 60.0], [405.07959, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 778.3462 Da; putative annotation: N/A; putative formula: C58H42N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1121.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_BG12_01_3290:scan:431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335286", "EXTRACTSCAN": "13747", "SCANS": "13747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0609010000-3e8442f0553f1f1ac419"}, "peaks": [[109.029602, 100.0], [136.016098, 146.0], [136.986206, 39.0], [151.040695, 249.0], [163.067596, 72.0], [164.471497, 134.0], [175.072495, 106.0], [178.0634, 131.0], [179.070999, 167.0], [223.0224, 47.0], [243.118301, 23.0], [263.333588, 70.0], [310.13739, 74.0], [328.133789, 125.0], [342.117096, 43.0], [342.155304, 63.0], [343.153687, 999.0], [344.158386, 121.0], [365.137787, 71.0], [367.009094, 79.0], [387.146393, 78.0], [537.250916, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 161.9522 Da; putative annotation: N/A; putative formula: HN6O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335287", "EXTRACTSCAN": "13748", "SCANS": "13748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9342000000-dfb235750198640e555f"}, "peaks": [[59.012798, 968.0], [61.987301, 767.0], [71.012703, 195.0], [73.028198, 105.0], [85.028297, 152.0], [89.023102, 432.0], [99.9244, 109.0], [100.932503, 109.0], [101.023399, 263.0], [113.0233, 173.0], [115.919403, 154.0], [116.927902, 119.0], [128.034195, 99.0], [163.060806, 215.0], [220.5495, 300.0], [235.017899, 999.0], [265.092194, 201.0], [306.194, 102.0], [307.002411, 314.0], [325.012787, 124.0], [325.10849, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 410.2297 Da; putative annotation: N/A; putative formula: C19H26N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:11299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335288", "EXTRACTSCAN": "13749", "SCANS": "13749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lei-4901000000-6cdd17128de7967bde4c"}, "peaks": [[57.0979, 75.0], [59.013199, 695.0], [61.987701, 88.0], [62.878502, 78.0], [71.013298, 574.0], [73.029099, 150.0], [73.778801, 93.0], [78.188797, 89.0], [85.028999, 164.0], [89.024101, 955.0], [101.0242, 689.0], [106.6101, 111.0], [111.241798, 93.0], [113.024498, 518.0], [119.034897, 319.0], [125.024498, 321.0], [125.909103, 87.0], [131.034897, 705.0], [131.441696, 89.0], [143.035095, 102.0], [149.045197, 246.0], [153.442398, 96.0], [156.658997, 100.0], [161.045502, 190.0], [169.014297, 999.0], [170.017197, 112.0], [171.101395, 107.0], [175.614395, 113.0], [190.0802, 96.0], [191.056, 263.0], [196.476807, 93.0], [209.145706, 114.0], [267.876404, 114.0], [277.780609, 100.0], [300.998901, 327.0], [382.023804, 124.0], [391.02951, 171.0], [394.272308, 102.0], [517.670105, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 160.0738 Da; putative annotation: N/A; putative formula: C2H9N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep3:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335289", "EXTRACTSCAN": "13750", "SCANS": "13750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-8974000000-6d531f78bc9feee37bfd"}, "peaks": [[59.012501, 225.0], [71.012604, 441.0], [72.991997, 233.0], [73.028198, 312.0], [75.0075, 158.0], [75.134102, 112.0], [85.028297, 676.0], [89.0233, 113.0], [99.007401, 131.0], [101.023003, 260.0], [102.946999, 122.0], [112.015404, 220.0], [113.023201, 999.0], [127.039001, 392.0], [131.033798, 207.0], [161.764206, 118.0], [175.0242, 250.0], [207.050903, 162.0], [220.936401, 320.0], [220.955002, 400.0], [220.967102, 493.0], [220.980392, 99.0], [243.079193, 130.0], [261.061798, 253.0], [275.077209, 152.0], [329.18219, 135.0], [345.344208, 134.0], [353.108704, 915.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 424.1369 Da; putative annotation: N/A; putative formula: C18H12N14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30RM_BESC-331-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run716:scan:1566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335290", "EXTRACTSCAN": "13751", "SCANS": "13751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900220000-d8e3439ec8bd004b571d"}, "peaks": [[67.706299, 24.0], [71.013298, 59.0], [78.894302, 27.0], [81.033997, 42.0], [81.231102, 32.0], [83.045502, 49.0], [83.049896, 531.0], [90.416298, 30.0], [93.0345, 71.0], [93.811401, 32.0], [96.5905, 27.0], [101.024399, 65.0], [109.029404, 408.0], [111.044998, 413.0], [113.024597, 52.0], [113.386902, 28.0], [117.560204, 27.0], [121.029602, 999.0], [121.734703, 32.0], [123.045197, 904.0], [127.040001, 52.0], [135.302002, 32.0], [137.024506, 466.0], [155.035004, 668.0], [161.045395, 185.0], [175.400497, 31.0], [285.097504, 108.0], [291.927399, 31.0], [317.087402, 133.0], [405.121613, 208.0], [423.129486, 892.0], [527.155518, 840.0], [561.162903, 139.0], [579.165771, 31.0], [639.972473, 30.0], [665.185974, 99.0], [683.209229, 36.0], [795.655579, 39.0], [951.293396, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 226.0665 Da; putative annotation: N/A; putative formula: C11H14O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:1277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335291", "EXTRACTSCAN": "13752", "SCANS": "13752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-1920000000-58fe5a9077c81a960787"}, "peaks": [[73.027199, 218.0], [81.038696, 76.0], [83.0494, 193.0], [87.0084, 515.0], [94.981903, 165.0], [109.030197, 487.0], [116.072701, 732.0], [127.023903, 191.0], [127.040604, 813.0], [134.048401, 98.0], [153.019699, 682.0], [155.077393, 106.0], [171.010406, 888.0], [171.027695, 999.0], [171.036194, 167.0], [186.071198, 232.0], [196.055206, 594.0], [236.051804, 652.0], [253.050201, 270.0], [283.11499, 714.0], [415.198914, 519.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 94.0869 Da; putative annotation: N/A; putative formula: C6H10N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335292", "EXTRACTSCAN": "13753", "SCANS": "13753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-8935000000-d4aad2a32f8a107e98ff"}, "peaks": [[59.012798, 316.0], [71.012604, 201.0], [72.991898, 71.0], [75.007599, 57.0], [78.958, 952.0], [85.028297, 93.0], [87.007698, 115.0], [89.023399, 371.0], [96.968597, 714.0], [97.028, 54.0], [99.0439, 47.0], [101.023499, 180.0], [111.018997, 116.0], [113.023399, 226.0], [119.033897, 111.0], [125.023804, 43.0], [128.0345, 230.0], [129.017899, 218.0], [131.044693, 56.0], [138.979202, 81.0], [143.034195, 118.0], [150.979401, 104.0], [154.292404, 40.0], [155.052002, 40.0], [159.028595, 62.0], [161.030701, 40.0], [161.043594, 179.0], [172.061096, 299.0], [179.055603, 146.0], [192.989502, 65.0], [194.043198, 246.0], [195.050705, 541.0], [203.069, 46.0], [207.087906, 75.0], [209.915894, 39.0], [211.0009, 250.0], [232.996201, 54.0], [233.0672, 55.0], [239.052307, 160.0], [251.0513, 83.0], [261.066193, 115.0], [261.096405, 39.0], [277.042114, 43.0], [279.081512, 122.0], [280.022614, 109.0], [305.088715, 44.0], [322.960907, 60.0], [323.0271, 451.0], [323.071991, 999.0], [323.103912, 435.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 282.1467 Da; putative annotation: N/A; putative formula: C15H22O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335293", "EXTRACTSCAN": "13754", "SCANS": "13754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9603000000-23bedc896a7366249b97"}, "peaks": [[55.017601, 97.0], [57.033298, 55.0], [58.0047, 10.0], [59.012501, 439.0], [68.997002, 12.0], [69.033401, 12.0], [69.370796, 75.0], [71.012497, 681.0], [72.9916, 25.0], [73.028099, 208.0], [75.007401, 17.0], [81.033203, 15.0], [83.012497, 117.0], [85.028099, 344.0], [87.007301, 29.0], [89.022903, 38.0], [95.012497, 45.0], [96.777298, 19.0], [97.027702, 22.0], [99.007599, 103.0], [99.924698, 28.0], [101.016296, 16.0], [101.023003, 492.0], [113.022903, 235.0], [115.919197, 25.0], [116.926903, 29.0], [125.022903, 28.0], [129.017899, 12.0], [131.033493, 253.0], [143.033096, 36.0], [159.028595, 59.0], [161.044205, 540.0], [205.034103, 18.0], [237.110794, 13.0], [277.770599, 10.0], [311.149902, 999.0], [312.15271, 17.0], [443.060089, 24.0], [443.191193, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 85.0163 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:2135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335294", "EXTRACTSCAN": "13755", "SCANS": "13755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9000000000-6538fc178baf951e6804"}, "peaks": [[59.0121, 135.0], [71.012199, 138.0], [84.007301, 999.0], [85.027802, 13.0], [89.022797, 102.0], [101.023102, 13.0], [113.023003, 28.0], [161.023193, 48.0], [173.044403, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(1H-Benzimidazol-2-ylamino)-1-propanol (delta mass: 92.0625 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegf:scan:879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335295", "EXTRACTSCAN": "13756", "SCANS": "13756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-44ffa45e68491cadf713"}, "peaks": [[117.046097, 179.0], [126.092796, 14.0], [130.066605, 23.0], [131.049194, 999.0], [132.052505, 75.0], [132.057007, 336.0], [133.060394, 30.0], [142.041397, 14.0], [158.036301, 412.0], [159.039597, 31.0], [172.088501, 301.0], [173.091797, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 202.0462 Da; putative annotation: N/A; putative formula: C5H2N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048158TP48_3Philic_P3b3_01_14261:scan:1346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335296", "EXTRACTSCAN": "13757", "SCANS": "13757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-b4f65688c1bbc8a363b1"}, "peaks": [[183.012405, 21.0], [184.020599, 13.0], [297.153198, 14.0], [298.156403, 13.0], [311.168915, 20.0], [325.184814, 999.0], [326.188293, 219.0], [327.183105, 45.0], [339.201202, 19.0], [392.127106, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 239.057 Da; putative annotation: N/A; putative formula: C8H10N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:43_b1t4_wt:scan:2194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335297", "EXTRACTSCAN": "13758", "SCANS": "13758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0930000000-e8acf4dec186417c6cd4"}, "peaks": [[51.822498, 15.0], [67.580299, 18.0], [69.972298, 15.0], [77.283798, 14.0], [115.086998, 73.0], [127.055298, 19.0], [130.086502, 159.0], [142.065994, 45.0], [152.0504, 45.0], [154.066193, 42.0], [172.076294, 999.0], [199.181396, 22.0], [216.066498, 515.0], [434.848511, 18.0], [455.326111, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 18.0172 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:4237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335298", "EXTRACTSCAN": "13759", "SCANS": "13759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8960000000-fdf96f7c7c9d8b1527bb"}, "peaks": [[71.012001, 32.0], [75.007401, 25.0], [78.957397, 977.0], [80.963699, 84.0], [81.032997, 26.0], [81.132797, 26.0], [82.039398, 28.0], [82.9524, 162.0], [83.023598, 52.0], [84.0793, 25.0], [84.949799, 29.0], [85.027702, 34.0], [87.043602, 98.0], [87.054703, 35.0], [94.072403, 28.0], [95.048798, 116.0], [96.910004, 26.0], [96.968102, 167.0], [97.064201, 159.0], [104.926804, 30.0], [105.783096, 26.0], [106.0392, 28.0], [111.043404, 34.0], [113.023102, 75.0], [115.075104, 38.0], [123.043701, 89.0], [125.023003, 249.0], [129.017899, 46.0], [131.033707, 124.0], [139.039093, 74.0], [141.054306, 645.0], [141.064606, 51.0], [146.035095, 31.0], [161.045395, 33.0], [167.033798, 128.0], [173.045197, 50.0], [179.054993, 97.0], [185.044403, 300.0], [204.390198, 30.0], [229.034805, 999.0], [246.988098, 44.0], [247.041702, 356.0], [247.0728, 70.0], [247.116898, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEPROPIONIC ACID (delta mass: 77.9783 Da; putative annotation: N/A; putative formula: CH4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_17_T10_NEG:scan:2667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335299", "EXTRACTSCAN": "13760", "SCANS": "13760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-27b25429940d2c2ffbfd"}, "peaks": [[84.044403, 16.0], [84.045097, 22.0], [84.045799, 23.0], [84.046501, 17.0], [96.957802, 21.0], [96.958702, 47.0], [96.959602, 75.0], [96.960503, 77.0], [96.961403, 51.0], [96.962303, 25.0], [117.032799, 23.0], [117.033997, 38.0], [117.035202, 43.0], [117.0364, 29.0], [119.046799, 29.0], [119.047997, 81.0], [119.049301, 138.0], [119.050499, 167.0], [119.051697, 121.0], [119.053001, 66.0], [119.054199, 20.0], [136.998703, 17.0], [137.000198, 27.0], [137.001694, 104.0], [137.003204, 365.0], [137.004807, 692.0], [137.006302, 999.0], [137.007797, 887.0], [137.009293, 546.0], [137.010895, 232.0], [137.012405, 68.0], [137.013901, 27.0], [137.015396, 21.0], [145.027206, 24.0], [145.0289, 39.0], [145.030502, 43.0], [145.032196, 29.0], [151.0224, 16.0], [188.064697, 43.0], [188.067093, 118.0], [188.069595, 198.0], [188.072006, 236.0], [188.074493, 171.0], [188.076904, 95.0], [188.079407, 32.0], [222.055405, 24.0], [222.058502, 38.0], [222.061707, 37.0], [222.064804, 18.0], [266.151489, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose-1-phosphate CollisionEnergy:102040 (delta mass: 565.5458 Da; putative annotation: N/A; putative formula: C37H67N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.568000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:26809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335300", "EXTRACTSCAN": "13761", "SCANS": "13761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fu-7260000090-baae1ba6da4ffd116f84"}, "peaks": [[52.562, 18.0], [56.0452, 16.0], [56.769402, 18.0], [59.014, 49.0], [59.7654, 17.0], [67.911598, 16.0], [78.959297, 532.0], [83.701897, 16.0], [96.969902, 159.0], [102.787003, 15.0], [103.005699, 17.0], [116.815903, 19.0], [116.972603, 20.0], [127.001701, 30.0], [141.017303, 138.0], [141.311096, 16.0], [142.020905, 21.0], [169.902893, 19.0], [221.344894, 15.0], [241.012405, 417.0], [259.023193, 315.0], [421.551697, 18.0], [564.70459, 17.0], [662.515686, 46.0], [663.893921, 19.0], [824.567871, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 83.9508 Da; putative annotation: N/A; putative formula: C3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:10235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335301", "EXTRACTSCAN": "13762", "SCANS": "13762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-6329100000-c0d63b188852f62529e1"}, "peaks": [[50.838902, 34.0], [51.848701, 25.0], [57.943802, 34.0], [59.646099, 30.0], [67.440804, 33.0], [70.529701, 30.0], [76.499298, 37.0], [83.049698, 999.0], [83.616898, 32.0], [84.053101, 39.0], [94.120598, 39.0], [102.259003, 32.0], [109.029503, 48.0], [121.029404, 343.0], [149.938293, 40.0], [152.334793, 35.0], [153.019302, 218.0], [189.025101, 39.0], [195.029404, 53.0], [202.201294, 37.0], [205.086807, 197.0], [206.091202, 47.0], [210.835907, 42.0], [212.489594, 37.0], [263.65271, 37.0], [267.6185, 36.0], [283.054413, 38.0], [289.039612, 85.0], [299.991302, 48.0], [327.123413, 213.0], [345.047394, 44.0], [365.070587, 926.0], [366.074188, 227.0], [377.927887, 39.0], [397.060394, 353.0], [398.063904, 85.0], [411.076202, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 328.1516 Da; putative annotation: N/A; putative formula: C20H26P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335302", "EXTRACTSCAN": "13763", "SCANS": "13763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-1900010000-314134a72954192f9454"}, "peaks": [[58.348598, 24.0], [58.356499, 13.0], [59.012501, 21.0], [66.924301, 11.0], [69.033096, 46.0], [70.3246, 13.0], [70.327904, 18.0], [71.012398, 11.0], [81.033401, 13.0], [83.012199, 15.0], [95.006699, 20.0], [95.012497, 243.0], [97.028099, 29.0], [101.023102, 11.0], [109.028, 31.0], [113.059196, 12.0], [123.007301, 840.0], [123.014702, 10.0], [123.020302, 13.0], [124.015198, 105.0], [125.022797, 164.0], [137.022705, 34.0], [138.030807, 243.0], [149.994598, 128.0], [153.017593, 23.0], [153.054092, 91.0], [166.997299, 254.0], [168.004898, 114.0], [169.012604, 25.0], [179.031494, 69.0], [181.013107, 15.0], [182.020905, 627.0], [185.998703, 10.0], [197.044495, 999.0], [197.057907, 18.0], [197.0634, 21.0], [239.054901, 14.0], [283.319611, 11.0], [313.056091, 14.0], [359.094391, 12.0], [508.260498, 10.0], [525.122986, 409.0], [525.198975, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE10 (delta mass: 233.9313 Da; putative annotation: N/A; putative formula: C6H4O4P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335303", "EXTRACTSCAN": "13764", "SCANS": "13764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gl-4956630000-2f5bb2839e6b92481169"}, "peaks": [[58.411301, 60.0], [69.1744, 66.0], [71.0121, 111.0], [76.122704, 61.0], [76.896797, 62.0], [88.798798, 68.0], [89.022797, 441.0], [101.022797, 92.0], [113.022903, 284.0], [116.9272, 70.0], [119.033302, 277.0], [125.022797, 139.0], [148.988998, 90.0], [158.937607, 271.0], [161.043793, 85.0], [162.022202, 69.0], [179.055405, 518.0], [221.011002, 71.0], [230.919098, 68.0], [232.923492, 377.0], [280.979004, 405.0], [298.988007, 324.0], [340.944214, 315.0], [341.109497, 618.0], [358.95639, 456.0], [443.032013, 290.0], [461.042206, 999.0], [484.985687, 145.0], [502.993805, 114.0], [521.008179, 462.0], [539.019287, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 244.2563 Da; putative annotation: N/A; putative formula: C19H32O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_A1_438:scan:2476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335304", "EXTRACTSCAN": "13765", "SCANS": "13765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9500300000-f44c3bf85d162d9fbc11"}, "peaks": [[51.726601, 19.0], [54.330101, 18.0], [55.018101, 130.0], [55.020401, 21.0], [55.1936, 20.0], [57.033798, 59.0], [59.010201, 43.0], [59.0131, 636.0], [60.1964, 21.0], [71.0131, 454.0], [72.992302, 33.0], [73.0289, 311.0], [83.013397, 159.0], [85.028999, 333.0], [86.000702, 42.0], [89.0242, 150.0], [95.013603, 49.0], [99.008499, 97.0], [101.0242, 868.0], [101.030899, 22.0], [111.009399, 22.0], [113.024399, 245.0], [119.035004, 27.0], [159.029404, 51.0], [161.0457, 214.0], [233.115997, 25.0], [298.63501, 25.0], [363.497498, 26.0], [403.251312, 29.0], [403.305908, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 60.0186 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:4556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335305", "EXTRACTSCAN": "13766", "SCANS": "13766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005j-4900000000-8c11915c6d8b108e0a23"}, "peaks": [[57.033001, 29.0], [59.012299, 570.0], [71.012299, 275.0], [73.039299, 36.0], [74.023201, 62.0], [75.007301, 52.0], [78.957603, 135.0], [85.027901, 257.0], [87.007301, 28.0], [88.038803, 27.0], [89.022797, 329.0], [95.011902, 94.0], [96.968102, 49.0], [99.007301, 91.0], [100.898697, 28.0], [101.022903, 42.0], [103.001297, 39.0], [113.022598, 514.0], [113.030998, 31.0], [124.999298, 33.0], [125.033798, 901.0], [126.999397, 258.0], [127.048897, 29.0], [128.0159, 114.0], [129.017593, 29.0], [131.034103, 25.0], [134.045502, 248.0], [138.030807, 47.0], [141.015198, 176.0], [149.044403, 39.0], [151.039001, 33.0], [153.054504, 51.0], [172.107193, 29.0], [175.023605, 72.0], [182.020096, 389.0], [197.043701, 999.0], [198.046997, 26.0], [208.918793, 35.0], [209.003601, 27.0], [211.059402, 34.0], [220.778702, 51.0], [223.070297, 97.0], [226.930405, 61.0], [241.116898, 35.0], [291.98761, 32.0], [329.179688, 91.0], [338.132904, 58.0], [355.157715, 36.0], [373.078186, 57.0], [373.212891, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 282.096 Da; putative annotation: N/A; putative formula: C11H22O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335306", "EXTRACTSCAN": "13767", "SCANS": "13767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-9722300000-bb405c22339e1e1c16b8"}, "peaks": [[50.312099, 157.0], [52.145699, 146.0], [56.1297, 141.0], [59.012699, 781.0], [60.528, 157.0], [65.185204, 156.0], [71.012703, 611.0], [74.481499, 231.0], [74.536903, 175.0], [78.958, 391.0], [80.963997, 718.0], [87.007698, 235.0], [87.241402, 161.0], [89.023499, 798.0], [94.979698, 196.0], [101.023399, 625.0], [102.366699, 173.0], [103.800003, 158.0], [106.519203, 146.0], [106.963997, 184.0], [107.443802, 153.0], [108.0504, 160.0], [113.023598, 195.0], [118.065804, 153.0], [125.023598, 194.0], [132.407303, 192.0], [134.974899, 221.0], [139.650497, 159.0], [143.033997, 203.0], [148.990402, 213.0], [159.909805, 159.0], [161.044907, 268.0], [164.985504, 313.0], [171.398407, 165.0], [179.055298, 220.0], [180.167206, 186.0], [204.867203, 164.0], [210.713699, 372.0], [225.007095, 785.0], [303.505005, 238.0], [317.05481, 818.0], [318.057312, 190.0], [361.219696, 164.0], [415.14621, 999.0], [460.112701, 287.0], [461.097992, 515.0], [461.133209, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:7198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335307", "EXTRACTSCAN": "13768", "SCANS": "13768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0209500000-4d8d003a8396aeae907c"}, "peaks": [[71.171501, 14.0], [71.752899, 16.0], [95.328102, 16.0], [105.820801, 19.0], [109.7117, 17.0], [140.435806, 17.0], [151.002502, 68.0], [167.033798, 101.0], [173.542099, 257.0], [178.997101, 49.0], [255.0289, 51.0], [271.023804, 75.0], [273.043701, 17.0], [274.293915, 17.0], [300.026215, 932.0], [301.033905, 845.0], [302.037415, 52.0], [360.558899, 17.0], [382.884705, 17.0], [447.092194, 999.0], [448.095215, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 221.0902 Da; putative annotation: N/A; putative formula: C8H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Nov_m11:scan:160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335308", "EXTRACTSCAN": "13769", "SCANS": "13769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-c48915a9f460c6e194b8"}, "peaks": [[59.008701, 55.0], [71.0084, 29.0], [71.044899, 13.0], [74.001999, 11.0], [78.954803, 49.0], [79.953102, 22.0], [80.961403, 17.0], [87.005997, 64.0], [88.037598, 105.0], [89.021599, 999.0], [90.025497, 31.0], [96.959099, 11.0], [96.968697, 31.0], [100.039497, 28.0], [101.023499, 38.0], [102.055199, 17.0], [111.007896, 20.0], [119.034103, 30.0], [124.006599, 71.0], [128.0345, 79.0], [129.037796, 15.0], [130.050201, 88.0], [130.086502, 13.0], [131.081696, 17.0], [134.046494, 32.0], [135.030396, 18.0], [146.044998, 35.0], [146.081497, 66.0], [148.043198, 29.0], [151.025497, 20.0], [180.065994, 31.0], [191.018799, 19.0], [217.118896, 12.0], [309.112793, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385598-01!(2R,3R)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one (delta mass: 466.1026 Da; putative annotation: N/A; putative formula: C24H14N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_BA10_01_3252:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335309", "EXTRACTSCAN": "13770", "SCANS": "13770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0941300000-e613c5db094a9d9e67ba"}, "peaks": [[76.026703, 11.0], [107.013802, 36.0], [120.056198, 11.0], [125.024803, 60.0], [141.020203, 12.0], [149.029297, 26.0], [150.031204, 21.0], [151.002701, 999.0], [151.0401, 275.0], [152.007996, 91.0], [153.023605, 10.0], [157.065094, 24.0], [169.011505, 40.0], [173.059998, 13.0], [175.740707, 16.0], [176.015106, 11.0], [177.022507, 12.0], [179.0, 103.0], [180.006699, 22.0], [197.057495, 19.0], [199.039795, 51.0], [211.032806, 10.0], [215.041199, 20.0], [256.750397, 19.0], [259.065308, 34.0], [285.039215, 839.0], [286.040497, 37.0], [302.042297, 15.0], [303.059692, 45.0], [304.05011, 54.0], [313.090698, 59.0], [339.068604, 19.0], [340.006104, 11.0], [365.014496, 12.0], [421.063385, 15.0], [447.109192, 13.0], [465.104706, 611.0], [466.108704, 88.0], [912.689087, 13.0], [929.224121, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180872-02![(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-3-yl]oxy-2-methyloxan-3-yl] acetate (delta mass: 422.2244 Da; putative annotation: N/A; putative formula: C30H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1041.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E2_GE2_01_3124:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335310", "EXTRACTSCAN": "13771", "SCANS": "13771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090505000-41395c3d105166e32504"}, "peaks": [[102.872299, 33.0], [145.8694, 40.0], [159.039902, 26.0], [169.065903, 26.0], [203.125504, 35.0], [228.162598, 13.0], [255.035507, 47.0], [282.56781, 40.0], [283.023987, 977.0], [284.03009, 114.0], [285.041809, 780.0], [286.033997, 23.0], [312.461914, 19.0], [314.085297, 41.0], [386.109009, 12.0], [430.093506, 603.0], [431.100006, 520.0], [431.259094, 21.0], [432.107697, 107.0], [444.384399, 15.0], [474.128387, 23.0], [608.89917, 47.0], [618.895996, 13.0], [619.165527, 999.0], [620.17041, 150.0], [663.187927, 17.0], [966.088013, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 560.1594 Da; putative annotation: N/A; putative formula: C34H28N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335311", "EXTRACTSCAN": "13772", "SCANS": "13772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3900000000-5ef1ace7a91c89079757"}, "peaks": [[52.832699, 12.0], [56.657902, 12.0], [56.721901, 13.0], [59.013599, 97.0], [71.013901, 201.0], [71.060303, 14.0], [73.029404, 146.0], [75.723297, 17.0], [83.013603, 45.0], [87.008499, 55.0], [89.0243, 359.0], [93.378403, 21.0], [95.013603, 18.0], [97.029297, 242.0], [99.045403, 22.0], [101.0243, 636.0], [101.029404, 13.0], [113.024399, 232.0], [115.040001, 91.0], [119.034897, 98.0], [125.0243, 64.0], [129.019501, 36.0], [131.035004, 30.0], [135.029694, 44.0], [143.035004, 420.0], [149.046005, 20.0], [161.045502, 999.0], [179.056, 531.0], [189.039902, 147.0], [192.268906, 18.0], [207.051102, 81.0], [217.236496, 18.0], [225.063293, 17.0], [254.197098, 19.0], [263.077301, 102.0], [270.108887, 16.0], [291.072815, 84.0], [366.489685, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 397.2094 Da; putative annotation: N/A; putative formula: C24H33NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_E8:scan:834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335312", "EXTRACTSCAN": "13773", "SCANS": "13773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9711010000-64c216ba439a8b94c40f"}, "peaks": [[50.149502, 103.0], [59.0131, 629.0], [71.0131, 590.0], [73.028801, 237.0], [78.375504, 104.0], [78.449699, 121.0], [82.571899, 105.0], [83.013298, 94.0], [85.028999, 400.0], [88.0914, 136.0], [89.023903, 722.0], [101.023804, 999.0], [102.195198, 137.0], [113.0242, 565.0], [119.034897, 221.0], [137.518005, 125.0], [143.035095, 178.0], [161.045593, 408.0], [174.638, 128.0], [202.536896, 125.0], [209.155502, 125.0], [226.697906, 144.0], [227.567398, 129.0], [241.790802, 129.0], [371.207397, 489.0], [533.259583, 496.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 406.2359 Da; putative annotation: N/A; putative formula: C23H34O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335313", "EXTRACTSCAN": "13774", "SCANS": "13774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9810110000-21252817df3440986e0f"}, "peaks": [[53.528599, 42.0], [59.012901, 962.0], [61.987499, 114.0], [70.111801, 62.0], [71.013, 606.0], [73.028603, 240.0], [79.992996, 54.0], [83.013, 76.0], [84.304199, 45.0], [85.028702, 237.0], [89.023598, 601.0], [95.924202, 44.0], [97.028801, 60.0], [101.023598, 999.0], [103.039299, 124.0], [109.550201, 57.0], [110.855698, 44.0], [113.023598, 415.0], [119.034302, 229.0], [125.023697, 57.0], [131.034393, 55.0], [143.034393, 152.0], [145.050095, 49.0], [159.0298, 53.0], [161.045105, 436.0], [163.060806, 225.0], [168.278107, 48.0], [205.071106, 111.0], [218.742905, 58.0], [247.082199, 157.0], [256.055786, 52.0], [268.447388, 47.0], [288.359009, 50.0], [303.510986, 75.0], [340.588806, 47.0], [423.240295, 106.0], [441.250305, 280.0], [487.256897, 71.0], [551.029724, 51.0], [567.165771, 53.0], [569.296814, 70.0], [587.310181, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 318.223 Da; putative annotation: N/A; putative formula: C20H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335314", "EXTRACTSCAN": "13775", "SCANS": "13775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9405114000-1b2a2ba28c682aa14cad"}, "peaks": [[50.8764, 198.0], [52.6959, 180.0], [59.012901, 303.0], [67.350998, 192.0], [71.013, 373.0], [71.724701, 213.0], [85.123001, 205.0], [89.023598, 359.0], [101.023499, 470.0], [113.023598, 297.0], [128.449997, 233.0], [273.548004, 213.0], [303.49881, 496.0], [303.517609, 391.0], [335.222992, 359.0], [411.45929, 227.0], [580.424072, 254.0], [659.329224, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 286.1334 Da; putative annotation: N/A; putative formula: C14H23O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:6067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335315", "EXTRACTSCAN": "13776", "SCANS": "13776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-7913100000-6a44cbda0ae3c2781cd6"}, "peaks": [[57.673801, 57.0], [58.4748, 70.0], [59.012798, 364.0], [68.9804, 63.0], [69.910797, 65.0], [71.012802, 662.0], [73.028503, 246.0], [74.2295, 58.0], [80.177002, 61.0], [84.233704, 60.0], [85.028397, 272.0], [89.023399, 192.0], [101.023399, 633.0], [101.943398, 70.0], [109.458199, 71.0], [109.983902, 64.0], [113.0233, 516.0], [125.022903, 77.0], [125.734001, 75.0], [145.560898, 61.0], [147.600693, 62.0], [159.0289, 148.0], [161.044495, 854.0], [175.074295, 64.0], [284.031586, 205.0], [285.040192, 109.0], [289.098206, 65.0], [315.181, 999.0], [317.296387, 77.0], [352.370605, 77.0], [447.092194, 232.0], [447.179504, 73.0], [447.222687, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 386.107 Da; putative annotation: N/A; putative formula: C14H26O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:1244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335316", "EXTRACTSCAN": "13777", "SCANS": "13777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4419000000-b2cb17febf057758a0e4"}, "peaks": [[56.657398, 80.0], [59.012798, 144.0], [59.763699, 75.0], [65.540497, 92.0], [71.012802, 175.0], [78.502197, 83.0], [80.6689, 72.0], [89.0233, 293.0], [101.023399, 116.0], [101.260201, 97.0], [113.023499, 122.0], [124.346298, 80.0], [141.018097, 125.0], [143.034103, 118.0], [179.055298, 176.0], [185.044098, 92.0], [205.0354, 195.0], [221.045395, 75.0], [303.483795, 84.0], [303.504486, 311.0], [321.082611, 82.0], [341.108093, 265.0], [341.500793, 86.0], [385.073914, 164.0], [385.099487, 999.0], [449.174286, 86.0], [471.264404, 78.0], [706.935425, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 224.1043 Da; putative annotation: N/A; putative formula: C6H17N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_D12:scan:191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335317", "EXTRACTSCAN": "13778", "SCANS": "13778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9540000000-9df18989e38f8930664b"}, "peaks": [[59.0131, 836.0], [63.262798, 152.0], [66.744797, 166.0], [71.013199, 404.0], [74.368202, 153.0], [89.024101, 731.0], [89.947197, 216.0], [95.839302, 185.0], [101.024002, 269.0], [103.023804, 206.0], [119.034599, 264.0], [175.097595, 361.0], [179.108002, 701.0], [222.594604, 192.0], [223.098007, 999.0], [230.8396, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 44.9587 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:5032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335318", "EXTRACTSCAN": "13779", "SCANS": "13779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0229000000-d45abedb2d51724becb6"}, "peaks": [[71.012901, 41.0], [73.028801, 17.0], [85.028603, 13.0], [101.023201, 30.0], [113.023804, 22.0], [119.049103, 16.0], [128.789993, 10.0], [149.023193, 27.0], [150.026703, 31.0], [161.059601, 91.0], [164.046005, 59.0], [165.050095, 54.0], [173.5289, 42.0], [173.547897, 125.0], [179.054794, 11.0], [179.070206, 56.0], [180.073395, 24.0], [185.526901, 10.0], [205.049194, 20.0], [206.052902, 20.0], [208.036606, 50.0], [209.039703, 75.0], [223.059692, 122.0], [224.042206, 19.0], [224.0634, 221.0], [225.064804, 12.0], [252.041, 33.0], [267.065399, 62.0], [282.106506, 33.0], [310.107086, 453.0], [311.112488, 56.0], [325.130493, 645.0], [326.135712, 94.0], [327.03299, 10.0], [340.153992, 999.0], [341.12149, 106.0], [341.158813, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1-Methyl-1H-imidazol-5-yl)acetic acid (delta mass: 24.0104 Da; putative annotation: N/A; putative formula: CN2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_QC_07:scan:2433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335319", "EXTRACTSCAN": "13780", "SCANS": "13780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017i-9200000000-64c5f6fbfba19c65b9c3"}, "peaks": [[52.021099, 193.0], [65.013702, 216.0], [66.011398, 218.0], [67.028999, 439.0], [70.029404, 112.0], [76.969704, 999.0], [76.974297, 118.0], [81.045197, 543.0], [82.039703, 728.0], [97.039497, 264.0], [108.059502, 139.0], [116.950203, 435.0], [121.037498, 590.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lanceoloside A (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335320", "EXTRACTSCAN": "13781", "SCANS": "13781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0buc-1922200000-00d5fde846fa857e70ad"}, "peaks": [[53.737301, 22.0], [58.664398, 24.0], [60.053398, 24.0], [66.525398, 22.0], [66.718498, 25.0], [71.012398, 81.0], [85.028099, 25.0], [91.867798, 34.0], [93.033096, 90.0], [101.022797, 61.0], [108.020203, 505.0], [109.028099, 230.0], [112.0476, 26.0], [112.9842, 39.0], [113.023003, 78.0], [125.1987, 26.0], [137.0233, 999.0], [151.039001, 66.0], [159.005295, 360.0], [177.016098, 68.0], [179.0345, 71.0], [190.995697, 51.0], [231.530197, 27.0], [240.651596, 36.0], [267.027405, 48.0], [281.066589, 656.0], [286.901093, 31.0], [319.0914, 34.0], [367.066711, 30.0], [391.10379, 571.0], [396.081512, 60.0], [405.004791, 29.0], [413.085297, 800.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-6-carbonitrile (delta mass: 204.0595 Da; putative annotation: N/A; putative formula: C6H13N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4a-B-CC:scan:4631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335321", "EXTRACTSCAN": "13782", "SCANS": "13782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1911000000-ff2b5ac49f41a005ac41"}, "peaks": [[51.746601, 26.0], [60.2738, 30.0], [60.5947, 30.0], [74.660301, 32.0], [80.761002, 32.0], [92.109802, 57.0], [116.2556, 34.0], [137.034607, 167.0], [140.032806, 80.0], [141.040604, 999.0], [219.6492, 33.0], [225.938904, 35.0], [285.578094, 34.0], [286.734009, 44.0], [303.096191, 40.0], [319.093109, 43.0], [345.105713, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Theophyllineacetic acid (delta mass: 84.9781 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_6NEG:scan:3455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335322", "EXTRACTSCAN": "13783", "SCANS": "13783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2930000000-23a44af72c4729940ce7"}, "peaks": [[50.781799, 26.0], [51.9701, 30.0], [61.987999, 68.0], [65.855797, 27.0], [67.924202, 31.0], [67.996597, 27.0], [68.478203, 33.0], [69.565201, 29.0], [71.128899, 29.0], [75.4095, 27.0], [75.511398, 25.0], [79.0299, 38.0], [79.159897, 30.0], [82.765602, 27.0], [86.1875, 26.0], [113.318398, 31.0], [136.051605, 999.0], [160.8423, 68.0], [178.785797, 28.0], [179.057098, 44.0], [184.277405, 30.0], [191.946198, 57.0], [193.073196, 489.0], [221.029495, 132.0], [237.063202, 513.0], [247.319794, 31.0], [248.772797, 31.0], [281.280792, 34.0], [322.040314, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 226.0397 Da; putative annotation: N/A; putative formula: C14H7FO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-2-444-4b-S_IR02_rerun_213:scan:2891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335323", "EXTRACTSCAN": "13784", "SCANS": "13784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9610100000-a10cef3ed089f7c87477"}, "peaks": [[59.012402, 999.0], [59.027599, 90.0], [71.012299, 595.0], [73.028, 232.0], [75.2686, 117.0], [83.012199, 227.0], [89.023003, 204.0], [101.023003, 431.0], [109.264702, 128.0], [113.022903, 297.0], [140.261902, 123.0], [141.0905, 228.0], [149.0439, 246.0], [161.044403, 384.0], [221.066299, 373.0], [247.457108, 142.0], [342.7276, 119.0], [352.634094, 151.0], [405.127808, 135.0], [405.214691, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-22:5_18:2) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((docosa-7.9.11.13.15.17-hexaen-1-yl)oxy)propan-2-yl-octadeca-7.9-dienoate (delta mass: 342.1202 Da; putative annotation: N/A; putative formula: C15H10N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1114.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlNG-2_Neg_high:scan:6046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335324", "EXTRACTSCAN": "13785", "SCANS": "13785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0139300700-d3989103adc9f09b9ff9"}, "peaks": [[178.284897, 81.0], [178.286194, 131.0], [178.287506, 152.0], [178.288803, 104.0], [178.289993, 50.0], [229.192001, 50.0], [229.193802, 60.0], [229.195694, 50.0], [238.321594, 46.0], [246.411804, 45.0], [283.234711, 95.0], [283.237305, 206.0], [283.239899, 325.0], [283.242401, 330.0], [283.244995, 211.0], [283.247498, 99.0], [327.218811, 47.0], [327.221893, 201.0], [327.225098, 514.0], [327.228302, 852.0], [327.231506, 999.0], [327.234589, 717.0], [327.237793, 395.0], [327.240997, 126.0], [427.731598, 48.0], [444.280212, 55.0], [444.285187, 60.0], [444.290192, 45.0], [458.749603, 47.0], [460.123993, 51.0], [462.282593, 65.0], [462.287903, 155.0], [462.293213, 252.0], [462.298615, 273.0], [462.303894, 182.0], [462.309204, 90.0], [567.381775, 46.0], [745.690674, 49.0], [772.482605, 62.0], [772.494202, 214.0], [772.505676, 460.0], [772.517212, 725.0], [772.528687, 764.0], [772.540283, 507.0], [772.551819, 254.0], [772.563293, 62.0], [911.140686, 54.0], [911.155518, 49.0], [966.110474, 45.0], [966.126587, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 320.0662 Da; putative annotation: N/A; putative formula: C12H17O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335325", "EXTRACTSCAN": "13786", "SCANS": "13786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0940000000-6ca926f7d35375374fbb"}, "peaks": [[57.0331, 14.0], [61.9869, 78.0], [81.033096, 35.0], [83.012299, 58.0], [109.028198, 47.0], [123.0439, 268.0], [124.046898, 20.0], [125.023102, 312.0], [126.026398, 19.0], [129.974503, 18.0], [135.0439, 24.0], [146.964798, 77.0], [149.023407, 17.0], [151.002701, 14.0], [167.033905, 999.0], [168.037292, 77.0], [179.034103, 16.0], [191.033997, 13.0], [245.081299, 18.0], [271.061401, 45.0], [289.071808, 798.0], [290.0755, 123.0], [451.127411, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) from NIST14 (delta mass: 81.9975 Da; putative annotation: N/A; putative formula: C4H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.547000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:10561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335326", "EXTRACTSCAN": "13787", "SCANS": "13787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8l-2192000030-c8b8823ca836f542de06"}, "peaks": [[78.957397, 507.0], [96.968002, 99.0], [134.983398, 11.0], [141.014694, 53.0], [152.994003, 371.0], [192.986496, 15.0], [205.194107, 20.0], [222.999802, 158.0], [241.010101, 823.0], [242.013, 12.0], [255.231094, 28.0], [259.020508, 72.0], [259.240906, 72.0], [279.23111, 10.0], [283.261993, 999.0], [284.264313, 44.0], [297.035706, 97.0], [303.230804, 637.0], [304.234406, 29.0], [315.046997, 83.0], [355.0383, 14.0], [419.253815, 188.0], [437.264587, 17.0], [439.218414, 18.0], [581.30542, 116.0], [599.313293, 42.0], [601.278381, 18.0], [885.544983, 848.0], [886.548279, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 290.1361 Da; putative annotation: N/A; putative formula: C13H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:10096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335327", "EXTRACTSCAN": "13788", "SCANS": "13788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-4953000000-6d9dab820e8b605dd8a8"}, "peaks": [[50.165401, 83.0], [55.542999, 78.0], [64.443398, 92.0], [78.911003, 93.0], [83.049698, 373.0], [83.703598, 122.0], [109.029404, 226.0], [112.985802, 206.0], [121.029503, 359.0], [123.3339, 97.0], [133.327393, 101.0], [157.0867, 108.0], [158.322006, 105.0], [159.555893, 92.0], [169.014297, 247.0], [170.540802, 94.0], [179.071793, 124.0], [195.065308, 129.0], [205.086594, 999.0], [213.528793, 103.0], [264.293091, 116.0], [327.12439, 569.0], [328.126587, 190.0], [409.594391, 115.0], [593.443176, 119.0], [602.120972, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 508.267 Da; putative annotation: N/A; putative formula: C25H28N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:12238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335328", "EXTRACTSCAN": "13789", "SCANS": "13789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9838000000-cd4c3e28d33a3efa6a0a"}, "peaks": [[57.6115, 52.0], [57.672699, 56.0], [57.902699, 55.0], [59.0131, 236.0], [59.740799, 60.0], [67.867599, 70.0], [71.013199, 276.0], [73.071404, 63.0], [73.101501, 75.0], [76.002701, 60.0], [76.593903, 63.0], [83.049797, 167.0], [89.024101, 520.0], [89.026497, 87.0], [97.918297, 66.0], [101.0243, 102.0], [105.484398, 63.0], [111.834, 69.0], [112.958702, 80.0], [112.985703, 240.0], [113.024101, 80.0], [125.024399, 102.0], [131.034805, 216.0], [137.097198, 75.0], [138.341705, 64.0], [149.045395, 211.0], [162.192703, 76.0], [166.646301, 79.0], [178.811295, 81.0], [189.657501, 66.0], [191.056, 102.0], [239.6492, 68.0], [267.653809, 86.0], [273.222412, 342.0], [274.226013, 83.0], [279.160492, 81.0], [317.212006, 999.0], [318.215393, 278.0], [319.227692, 393.0], [383.549805, 80.0], [393.818604, 106.0], [475.284088, 76.0], [584.577026, 99.0], [595.635193, 93.0], [626.360779, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_24:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 43.0042 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.634000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_human_plasma_4:scan:451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335329", "EXTRACTSCAN": "13790", "SCANS": "13790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-2329106000-2e3368c311200436204c"}, "peaks": [[53.6814, 39.0], [54.819698, 35.0], [59.012798, 34.0], [61.1674, 32.0], [61.5299, 37.0], [67.811401, 41.0], [72.903702, 35.0], [76.480202, 39.0], [89.744904, 36.0], [89.7603, 33.0], [90.962303, 33.0], [91.541603, 35.0], [92.951599, 38.0], [100.016899, 33.0], [104.208397, 36.0], [109.041, 36.0], [110.381401, 35.0], [113.675797, 33.0], [123.988503, 36.0], [128.680695, 37.0], [133.848801, 39.0], [136.127701, 37.0], [140.974503, 34.0], [145.190201, 37.0], [150.165207, 33.0], [162.819702, 40.0], [165.815796, 37.0], [185.500595, 36.0], [216.506302, 39.0], [220.009293, 36.0], [237.221405, 148.0], [263.237, 140.0], [266.248199, 73.0], [294.622711, 38.0], [304.00531, 365.0], [328.465302, 44.0], [349.3461, 121.0], [366.173798, 46.0], [366.373108, 129.0], [367.356812, 111.0], [390.372803, 36.0], [392.388885, 599.0], [398.731293, 36.0], [408.382996, 103.0], [426.584686, 48.0], [470.885986, 42.0], [618.616516, 54.0], [640.894287, 36.0], [643.57428, 42.0], [648.628906, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acuminoside (delta mass: 448.2464 Da; putative annotation: N/A; putative formula: C20H33N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_RC8_01_8482:scan:329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335330", "EXTRACTSCAN": "13791", "SCANS": "13791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1810900000-8ea00461645d14ea5d48"}, "peaks": [[71.017502, 21.0], [85.0298, 15.0], [85.183403, 21.0], [87.198799, 16.0], [89.026299, 82.0], [95.016403, 13.0], [99.009697, 37.0], [101.025002, 85.0], [113.024498, 68.0], [119.034698, 19.0], [125.026199, 30.0], [131.035904, 105.0], [143.035294, 38.0], [149.045898, 331.0], [150.046494, 16.0], [179.057007, 151.0], [191.057098, 219.0], [221.069702, 24.0], [224.751099, 11.0], [226.328506, 10.0], [233.063507, 31.0], [251.079895, 40.0], [275.0849, 10.0], [311.100708, 16.0], [315.202087, 14.0], [387.005493, 11.0], [397.300415, 15.0], [447.223602, 999.0], [448.228088, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 157.0381 Da; putative annotation: N/A; putative formula: C7H11NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335331", "EXTRACTSCAN": "13792", "SCANS": "13792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0901000000-25c6be1da4525df0b9d6"}, "peaks": [[89.022301, 90.0], [89.023102, 109.0], [89.023903, 76.0], [101.021004, 59.0], [101.022003, 114.0], [101.023003, 160.0], [101.023903, 129.0], [101.024902, 74.0], [119.031898, 57.0], [119.033096, 95.0], [119.034302, 103.0], [139.036301, 115.0], [139.037903, 187.0], [139.039398, 204.0], [139.041, 136.0], [139.042603, 67.0], [143.031403, 74.0], [143.033005, 121.0], [143.034607, 134.0], [143.036301, 90.0], [161.038101, 97.0], [161.0401, 341.0], [161.042007, 669.0], [161.044006, 999.0], [161.045898, 936.0], [161.047806, 586.0], [161.049805, 262.0], [161.051697, 69.0], [179.047806, 50.0], [179.050095, 179.0], [179.052399, 336.0], [179.054703, 480.0], [179.0569, 414.0], [179.059204, 248.0], [179.061493, 96.0], [263.067596, 58.0], [263.071686, 117.0], [263.075714, 176.0], [263.079803, 163.0], [263.083801, 101.0], [341.095612, 123.0], [341.101593, 220.0], [341.107605, 296.0], [341.113586, 239.0], [341.119507, 141.0], [341.125488, 52.0], [422.119293, 60.0], [422.127502, 85.0], [422.135712, 82.0], [422.14389, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 300.1569 Da; putative annotation: N/A; putative formula: C15H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:10772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335332", "EXTRACTSCAN": "13793", "SCANS": "13793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-5911000000-7d1cc52935d0f0a4b00e"}, "peaks": [[55.2841, 98.0], [56.005798, 103.0], [59.0131, 536.0], [60.8008, 116.0], [65.870003, 111.0], [71.013298, 313.0], [72.1828, 109.0], [73.028999, 275.0], [83.619102, 119.0], [89.024101, 689.0], [93.280701, 146.0], [98.704597, 111.0], [101.0242, 999.0], [103.040001, 133.0], [113.0243, 181.0], [119.035004, 174.0], [121.554802, 131.0], [121.9618, 116.0], [125.024399, 273.0], [125.448196, 128.0], [131.011307, 123.0], [131.034897, 174.0], [135.572998, 126.0], [143.034897, 257.0], [163.061203, 519.0], [164.745697, 188.0], [169.014496, 582.0], [192.989594, 152.0], [205.071198, 196.0], [211.292999, 142.0], [228.625, 134.0], [233.715698, 135.0], [264.791199, 125.0], [266.900208, 118.0], [300.99939, 341.0], [306.119293, 116.0], [391.030212, 351.0], [460.602509, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 100.0426 Da; putative annotation: N/A; putative formula: C7H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-ACR12a:scan:5176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335333", "EXTRACTSCAN": "13794", "SCANS": "13794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4196000000-cd334bbf991a10382ebc"}, "peaks": [[59.0121, 23.0], [71.0121, 23.0], [78.957397, 22.0], [85.027802, 15.0], [89.022797, 21.0], [92.189796, 13.0], [96.958504, 634.0], [101.022697, 30.0], [113.022903, 16.0], [117.054298, 183.0], [119.033302, 15.0], [168.979904, 12.0], [241.002106, 194.0], [259.012787, 896.0], [279.108398, 323.0], [359.065399, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 481.3415 Da; putative annotation: N/A; putative formula: C28H43N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_C2:scan:1743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335334", "EXTRACTSCAN": "13795", "SCANS": "13795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9411310000-242ecb26c2f9464d9041"}, "peaks": [[59.0131, 803.0], [71.013496, 606.0], [75.340103, 547.0], [79.480904, 462.0], [89.024002, 999.0], [101.0242, 580.0], [119.205399, 506.0], [151.057007, 531.0], [288.499786, 523.0], [385.797485, 584.0], [456.269012, 616.0], [456.954895, 665.0], [549.67688, 651.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 87.0346 Da; putative annotation: N/A; putative formula: C2H6N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:4706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335335", "EXTRACTSCAN": "13796", "SCANS": "13796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-067i-7900000000-c88085c82b50564ae383"}, "peaks": [[57.0345, 152.0], [59.013599, 999.0], [60.0172, 138.0], [61.988098, 189.0], [71.013603, 343.0], [72.0168, 72.0], [72.992897, 66.0], [75.008598, 350.0], [85.029297, 829.0], [86.0327, 304.0], [87.008499, 208.0], [89.0243, 157.0], [95.013901, 213.0], [96.017303, 125.0], [99.008598, 322.0], [100.012199, 125.0], [101.922798, 67.0], [103.003799, 87.0], [113.017998, 75.0], [113.024399, 858.0], [114.027702, 311.0], [117.019699, 136.0], [119.924004, 79.0], [163.913803, 109.0], [165.043106, 831.0], [166.034393, 71.0], [166.046707, 919.0], [175.025696, 73.0], [178.290405, 75.0], [180.066803, 510.0], [180.941101, 75.0], [181.070206, 710.0], [203.282196, 68.0], [208.9366, 152.0], [209.824402, 76.0], [215.441803, 70.0], [314.21521, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxymethyl-2-furancarboxylic acid (delta mass: 87.9808 Da; putative annotation: N/A; putative formula: C3H4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B6:scan:2151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335336", "EXTRACTSCAN": "13797", "SCANS": "13797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9610000000-47b9c8d589596595ec19"}, "peaks": [[67.019302, 303.0], [69.035004, 121.0], [78.919197, 13.0], [79.019302, 124.0], [79.957603, 16.0], [97.029999, 999.0], [111.009399, 31.0], [141.020096, 791.0], [141.092606, 15.0], [185.010101, 322.0], [185.028793, 23.0], [214.0755, 12.0], [228.997696, 80.0], [229.056198, 38.0], [229.101303, 26.0], [229.125, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 72.023 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335337", "EXTRACTSCAN": "13798", "SCANS": "13798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w3c-9600000000-0fb2550339120bad9d36"}, "peaks": [[51.3675, 177.0], [56.477798, 178.0], [70.041298, 154.0], [71.012604, 365.0], [73.1754, 195.0], [75.323196, 168.0], [77.028702, 209.0], [81.840202, 172.0], [85.028503, 287.0], [88.364098, 161.0], [89.022499, 370.0], [92.658401, 461.0], [92.663498, 265.0], [101.023499, 999.0], [113.023102, 357.0], [131.033997, 820.0], [183.318405, 199.0], [263.076294, 211.0], [367.060394, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 138.1114 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_21RM_BESC-258-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run856:scan:3510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335338", "EXTRACTSCAN": "13799", "SCANS": "13799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-74c3ae8a6fc281c53c5e"}, "peaks": [[51.609001, 16.0], [52.126202, 15.0], [56.423599, 18.0], [56.9179, 15.0], [59.0131, 99.0], [66.490303, 19.0], [71.013298, 85.0], [89.0242, 274.0], [100.583298, 19.0], [101.0243, 62.0], [113.024399, 77.0], [113.791199, 20.0], [119.035103, 133.0], [120.997002, 20.0], [137.104507, 999.0], [143.0345, 36.0], [159.056305, 21.0], [161.045197, 63.0], [163.608093, 20.0], [179.056198, 168.0], [216.660202, 20.0], [221.648193, 20.0], [310.486908, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 458.3769 Da; putative annotation: N/A; putative formula: C31H46N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E3_Bell_pepper:scan:3386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335339", "EXTRACTSCAN": "13800", "SCANS": "13800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-8910010000-bbeabcb737607cf0da08"}, "peaks": [[59.013302, 999.0], [68.994904, 321.0], [71.0131, 580.0], [89.0242, 648.0], [94.995003, 124.0], [101.024399, 283.0], [111.081703, 202.0], [112.985703, 932.0], [113.024696, 155.0], [119.034897, 189.0], [121.579399, 140.0], [125.097298, 220.0], [125.481697, 144.0], [177.767105, 129.0], [179.0578, 203.0], [183.229095, 128.0], [257.289093, 158.0], [264.993408, 164.0], [360.991394, 152.0], [507.721588, 164.0], [551.674316, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 100.0328 Da; putative annotation: N/A; putative formula: C8H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_57RZM_BESC-833-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run415:scan:3521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335340", "EXTRACTSCAN": "13801", "SCANS": "13801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2890000000-4ea8333dc7001c13369f"}, "peaks": [[58.679001, 34.0], [64.873199, 35.0], [67.180099, 31.0], [69.129204, 32.0], [71.013199, 207.0], [85.009399, 50.0], [85.029198, 38.0], [113.024399, 262.0], [117.0364, 287.0], [141.999893, 35.0], [159.046997, 292.0], [189.057297, 305.0], [219.068298, 194.0], [274.181488, 47.0], [279.089203, 999.0], [279.23291, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 134.0369 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:1991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335341", "EXTRACTSCAN": "13802", "SCANS": "13802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-2912000000-c01c2bb1f646608b887a"}, "peaks": [[55.329498, 37.0], [67.575104, 34.0], [79.9561, 203.0], [80.963898, 197.0], [89.2033, 40.0], [142.115402, 41.0], [145.039795, 999.0], [189.0298, 934.0], [279.009186, 50.0], [279.076599, 156.0], [297.088287, 55.0], [308.011414, 282.0], [322.999786, 45.0], [323.035706, 130.0], [323.068787, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 274.0921 Da; putative annotation: N/A; putative formula: C10H18N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097002_n:scan:1157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335342", "EXTRACTSCAN": "13803", "SCANS": "13803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zms-9661000000-33a934fceb61bcca5904"}, "peaks": [[59.012402, 654.0], [66.2351, 122.0], [71.012299, 367.0], [77.280098, 121.0], [83.048798, 132.0], [89.022697, 795.0], [99.043999, 241.0], [101.022499, 194.0], [111.772301, 162.0], [113.022697, 220.0], [119.033501, 176.0], [135.6819, 137.0], [179.055405, 155.0], [181.122406, 396.0], [197.045197, 372.0], [207.138397, 267.0], [209.093704, 163.0], [251.128204, 999.0], [273.077698, 222.0], [313.145599, 221.0], [361.185913, 179.0], [459.730011, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 146.0595 Da; putative annotation: N/A; putative formula: C7H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097164_n:scan:3874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335343", "EXTRACTSCAN": "13804", "SCANS": "13804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2930000000-fed5175bbc44752f39fa"}, "peaks": [[53.6464, 124.0], [62.744701, 201.0], [66.007896, 170.0], [77.071602, 155.0], [83.044998, 138.0], [106.039902, 999.0], [107.034897, 173.0], [115.562103, 142.0], [117.393997, 185.0], [119.054802, 154.0], [131.034698, 209.0], [145.050507, 352.0], [157.050995, 173.0], [158.727295, 140.0], [183.055099, 161.0], [183.436295, 161.0], [188.276093, 155.0], [196.062698, 170.0], [201.441498, 167.0], [252.663803, 185.0], [255.907394, 217.0], [263.103302, 226.0], [278.115387, 168.0], [287.481506, 194.0], [344.140808, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-HYDROXYPHENYLACETATE (delta mass: 23.9133 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.953000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048284TP72_3Lneg_P2c3_01_14358:scan:559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335344", "EXTRACTSCAN": "13805", "SCANS": "13805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-4900000000-ec5bf87ed446c0ae2d08"}, "peaks": [[84.391098, 40.0], [85.318199, 94.0], [85.3703, 40.0], [85.946899, 932.0], [86.189201, 125.0], [86.977798, 263.0], [87.669502, 89.0], [88.028, 40.0], [90.020897, 196.0], [93.0326, 196.0], [100.9319, 187.0], [101.976898, 49.0], [102.974197, 250.0], [103.428802, 116.0], [107.735497, 299.0], [111.002899, 40.0], [113.5364, 45.0], [115.922096, 370.0], [118.965302, 183.0], [130.965103, 999.0], [131.197403, 98.0], [131.413895, 138.0], [133.026596, 227.0], [139.922806, 40.0], [141.848495, 40.0], [141.890106, 147.0], [146.865204, 40.0], [146.961502, 557.0], [147.100998, 129.0], [147.519897, 58.0], [152.992798, 40.0], [158.078995, 40.0], [158.886597, 134.0], [174.732193, 129.0], [175.012207, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Gly-Leu (delta mass: 30.0101 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335345", "EXTRACTSCAN": "13806", "SCANS": "13806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0920000000-22a51fb6597f4c4b81de"}, "peaks": [[83.0243, 132.0], [113.035301, 277.0], [116.091698, 218.0], [127.8703, 327.0], [130.087601, 676.0], [143.118805, 999.0], [158.0858, 36.0], [166.866898, 75.0], [200.139008, 204.0], [244.124496, 497.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 163.4711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000785:scan:3308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335346", "EXTRACTSCAN": "13807", "SCANS": "13807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7439000000-f9ddd9cc04eefa044b71"}, "peaks": [[59.012402, 291.0], [61.9869, 35.0], [66.185799, 140.0], [66.187599, 54.0], [73.667198, 17.0], [73.6735, 17.0], [76.070602, 17.0], [86.141403, 18.0], [88.229599, 17.0], [89.022797, 137.0], [92.7024, 21.0], [92.926804, 26.0], [93.744003, 19.0], [94.9235, 159.0], [101.023003, 38.0], [106.659103, 18.0], [113.023399, 28.0], [116.971001, 33.0], [118.9683, 32.0], [119.033501, 100.0], [119.565002, 16.0], [143.034103, 29.0], [149.342697, 21.0], [161.044907, 40.0], [167.048401, 20.0], [179.055695, 272.0], [197.438797, 20.0], [242.043701, 18.0], [258.932404, 25.0], [261.149811, 23.0], [279.161407, 23.0], [279.2323, 142.0], [280.237396, 73.0], [283.265289, 86.0], [284.267303, 93.0], [288.015808, 17.0], [305.655701, 20.0], [307.263702, 79.0], [322.720215, 17.0], [341.108398, 999.0], [363.091187, 90.0], [423.114197, 31.0], [496.97821, 20.0], [504.309387, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 346.2148 Da; putative annotation: N/A; putative formula: C14H30N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335347", "EXTRACTSCAN": "13808", "SCANS": "13808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9503000000-d71e7e4b16649d0a823f"}, "peaks": [[50.652401, 20.0], [57.034, 213.0], [59.013199, 180.0], [61.987801, 33.0], [68.997902, 29.0], [69.034103, 56.0], [71.009499, 27.0], [71.013397, 704.0], [72.992699, 117.0], [75.0084, 902.0], [75.012703, 38.0], [78.958801, 46.0], [79.957001, 25.0], [82.028801, 24.0], [85.029297, 261.0], [87.008698, 131.0], [89.024498, 43.0], [92.043404, 104.0], [93.071098, 78.0], [95.049896, 50.0], [97.029404, 34.0], [99.008698, 245.0], [111.036598, 30.0], [116.059799, 53.0], [129.003906, 500.0], [135.066696, 63.0], [137.046494, 50.0], [141.004593, 36.0], [141.083298, 25.0], [145.084702, 25.0], [149.085297, 44.0], [155.853806, 27.0], [157.850998, 60.0], [159.018097, 78.0], [159.069702, 78.0], [161.085297, 32.0], [166.413193, 27.0], [177.0298, 646.0], [177.080795, 147.0], [178.033005, 38.0], [195.042801, 56.0], [220.291397, 27.0], [231.1716, 92.0], [247.166901, 31.0], [290.715515, 24.0], [363.217407, 999.0], [364.221191, 93.0], [377.236603, 32.0], [541.264771, 152.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 242.0095 Da; putative annotation: N/A; putative formula: C6H10O8S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:3813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335348", "EXTRACTSCAN": "13809", "SCANS": "13809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8916000000-d11641c95aeceb94d1bd"}, "peaks": [[58.674801, 13.0], [71.013298, 30.0], [72.266899, 12.0], [72.869698, 12.0], [79.957199, 40.0], [80.964798, 36.0], [81.732101, 12.0], [85.029198, 65.0], [92.383904, 13.0], [95.013901, 47.0], [96.960098, 999.0], [101.024399, 30.0], [102.709198, 13.0], [108.021797, 281.0], [108.028801, 21.0], [108.720497, 15.0], [109.029503, 154.0], [123.008904, 73.0], [138.970596, 54.0], [152.011505, 169.0], [153.019608, 449.0], [163.081696, 14.0], [189.163193, 14.0], [241.002701, 252.0], [244.380707, 14.0], [250.584305, 13.0], [315.072601, 183.0], [319.912292, 14.0], [351.039612, 40.0], [377.019501, 113.0], [395.02951, 622.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 516.3099 Da; putative annotation: N/A; putative formula: C30H44O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335349", "EXTRACTSCAN": "13810", "SCANS": "13810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0075-9500020000-2ecf7f873c2880290647"}, "peaks": [[57.0336, 241.0], [59.012901, 283.0], [69.033501, 161.0], [71.012901, 358.0], [71.049103, 109.0], [72.992104, 371.0], [73.028603, 234.0], [75.007698, 103.0], [83.012497, 100.0], [83.049004, 111.0], [85.028503, 451.0], [87.007599, 273.0], [87.044197, 358.0], [89.0233, 129.0], [95.012604, 141.0], [97.028198, 184.0], [97.064697, 83.0], [99.007698, 990.0], [99.044197, 418.0], [101.023201, 140.0], [109.028099, 81.0], [109.064697, 126.0], [111.007599, 92.0], [112.984398, 132.0], [113.023399, 628.0], [123.0075, 82.0], [123.080704, 100.0], [125.059898, 93.0], [125.096199, 78.0], [141.006699, 88.0], [141.018402, 999.0], [142.021301, 81.0], [158.021103, 77.0], [159.028503, 183.0], [219.228607, 250.0], [329.17569, 73.0], [345.169891, 74.0], [443.315491, 104.0], [461.326385, 179.0], [489.31839, 83.0], [505.314606, 207.0], [506.321198, 128.0], [531.293274, 110.0], [533.313599, 358.0], [534.31781, 98.0], [547.331116, 81.0], [549.307312, 212.0], [591.314575, 83.0], [691.331726, 101.0], [709.342712, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 11.061 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335350", "EXTRACTSCAN": "13811", "SCANS": "13811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-6f21de7b3a947753a102"}, "peaks": [[41.997299, 89.0], [44.012798, 38.0], [55.0154, 38.0], [57.034, 45.0], [58.998299, 45.0], [61.9832, 45.0], [64.678398, 38.0], [65.002098, 38.0], [65.992798, 38.0], [68.9981, 38.0], [71.008797, 89.0], [73.0243, 38.0], [75.0084, 89.0], [77.0364, 38.0], [79.018898, 38.0], [79.949898, 45.0], [81.029198, 45.0], [83.012199, 45.0], [84.002403, 45.0], [84.359497, 38.0], [84.957001, 38.0], [86.060303, 38.0], [87.0121, 38.0], [96.951797, 89.0], [99.072197, 38.0], [104.045898, 89.0], [105.967102, 38.0], [107.043297, 38.0], [108.012398, 45.0], [109.066597, 89.0], [110.022697, 38.0], [111.074799, 45.0], [112.999702, 38.0], [114.037399, 38.0], [116.0271, 38.0], [117.028397, 38.0], [123.009499, 38.0], [126.989502, 38.0], [131.035995, 134.0], [132.043396, 89.0], [133.030396, 45.0], [141.011597, 45.0], [142.021393, 45.0], [143.021393, 38.0], [153.054001, 45.0], [158.026398, 45.0], [159.028, 263.0], [160.039795, 999.0], [161.322495, 38.0], [171.017502, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 294.1431 Da; putative annotation: N/A; putative formula: C14H23N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:2424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335351", "EXTRACTSCAN": "13812", "SCANS": "13812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-37c73861987f2c3cd319"}, "peaks": [[82.954597, 13.0], [92.051201, 17.0], [116.051697, 371.0], [130.087601, 12.0], [132.045593, 18.0], [134.061295, 57.0], [136.040405, 47.0], [160.039703, 13.0], [178.048996, 999.0], [298.093994, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 216.0744 Da; putative annotation: N/A; putative formula: C8H12N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_3:scan:2069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335352", "EXTRACTSCAN": "13813", "SCANS": "13813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-3910000000-c62590ed919ac78ab83d"}, "peaks": [[59.013802, 450.0], [63.4697, 38.0], [69.767799, 85.0], [71.013397, 241.0], [83.014198, 40.0], [89.024002, 227.0], [90.554901, 40.0], [99.056099, 252.0], [100.040001, 999.0], [101.023804, 518.0], [112.779404, 38.0], [115.003403, 735.0], [119.034698, 349.0], [120.682701, 34.0], [121.113998, 36.0], [142.050903, 44.0], [147.776703, 40.0], [154.703995, 46.0], [160.061401, 79.0], [161.417999, 37.0], [171.076904, 689.0], [184.745605, 36.0], [206.177795, 49.0], [215.066696, 374.0], [241.842102, 38.0], [436.157593, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 90.0313 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-1-E146_IR002_266:scan:5334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335353", "EXTRACTSCAN": "13814", "SCANS": "13814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9202000000-5b43a3a34ee721ff6ff0"}, "peaks": [[57.032902, 317.0], [57.046398, 134.0], [57.2808, 139.0], [59.012199, 820.0], [65.4767, 160.0], [71.0121, 218.0], [75.007103, 192.0], [79.938301, 163.0], [85.027496, 305.0], [86.649399, 173.0], [87.007004, 912.0], [87.676598, 161.0], [89.022697, 304.0], [127.1231, 180.0], [129.0177, 455.0], [159.028305, 192.0], [160.327606, 172.0], [185.772995, 192.0], [202.015198, 230.0], [247.271606, 198.0], [327.094086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 35.9764 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335354", "EXTRACTSCAN": "13815", "SCANS": "13815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-3966000000-49a70b232f07322988f6"}, "peaks": [[78.960297, 240.0], [85.027496, 40.0], [89.0233, 184.0], [92.928299, 417.0], [95.015999, 84.0], [96.973396, 64.0], [97.029701, 85.0], [101.024803, 379.0], [102.950798, 88.0], [112.985703, 23.0], [113.022499, 275.0], [113.033501, 115.0], [119.032997, 177.0], [120.960297, 24.0], [125.020302, 73.0], [138.920303, 77.0], [148.9478, 79.0], [149.041794, 53.0], [156.906906, 54.0], [161.037994, 329.0], [161.048004, 151.0], [166.948807, 56.0], [173.003296, 171.0], [176.911102, 86.0], [179.054306, 565.0], [198.895493, 61.0], [221.064102, 949.0], [222.881302, 97.0], [224.895294, 260.0], [224.906601, 81.0], [234.860794, 33.0], [234.870804, 315.0], [246.876801, 204.0], [263.075104, 140.0], [303.055603, 38.0], [312.794708, 77.0], [341.1073, 999.0], [377.080902, 796.0], [377.13269, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aurantio-obtusin (delta mass: 224.0704 Da; putative annotation: N/A; putative formula: C4H14N6OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335355", "EXTRACTSCAN": "13816", "SCANS": "13816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0019000000-8bcae56dd9c56c465c76"}, "peaks": [[138.034897, 19.0], [193.051697, 46.0], [208.032196, 36.0], [229.014893, 38.0], [285.035309, 42.0], [299.015411, 386.0], [313.031586, 243.0], [314.043213, 999.0], [328.040192, 68.0], [328.055206, 53.0], [329.049988, 76.0], [329.068787, 726.0], [329.093414, 15.0], [330.05899, 45.0], [330.078796, 45.0], [553.360229, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 233.0987 Da; putative annotation: N/A; putative formula: C12H15N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335356", "EXTRACTSCAN": "13817", "SCANS": "13817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-8920000000-b714bd8e5159b3540416"}, "peaks": [[59.016998, 549.0], [71.0158, 858.0], [71.032402, 183.0], [73.029602, 185.0], [83.014603, 59.0], [85.034302, 120.0], [89.023598, 307.0], [95.018402, 85.0], [99.014702, 173.0], [101.0242, 999.0], [113.027, 413.0], [119.034798, 378.0], [125.020897, 145.0], [143.0345, 156.0], [159.039993, 109.0], [161.046707, 633.0], [251.120605, 687.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 388.0486 Da; putative annotation: N/A; putative formula: C17H16N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335357", "EXTRACTSCAN": "13818", "SCANS": "13818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009100000-658bbaa69ddb28032582"}, "peaks": [[161.047195, 37.0], [179.058502, 58.0], [325.037994, 56.0], [326.0242, 46.0], [327.022614, 91.0], [339.021088, 12.0], [341.110199, 999.0], [342.116486, 46.0], [387.049408, 12.0], [387.114105, 41.0], [387.124512, 25.0], [446.078613, 70.0], [447.087097, 101.0], [503.168915, 19.0], [549.090088, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 116.0476 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335358", "EXTRACTSCAN": "13819", "SCANS": "13819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9450000000-42d3b384170a56b0a045"}, "peaks": [[57.0336, 149.0], [59.012798, 702.0], [60.7066, 102.0], [69.0336, 229.0], [71.012703, 394.0], [73.028397, 452.0], [75.007797, 169.0], [83.012802, 252.0], [85.028503, 417.0], [87.008301, 215.0], [87.0439, 155.0], [89.023697, 123.0], [97.012001, 123.0], [97.028297, 174.0], [101.0233, 333.0], [108.044601, 122.0], [113.023499, 228.0], [115.039101, 373.0], [122.059898, 125.0], [129.018402, 187.0], [135.501907, 107.0], [145.050201, 265.0], [193.087296, 120.0], [203.091995, 190.0], [220.4366, 591.0], [235.108795, 255.0], [261.093201, 221.0], [279.105408, 999.0], [279.141113, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 162.0591 Da; putative annotation: N/A; putative formula: C4H12N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.30.WWC5_neg:scan:2439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335359", "EXTRACTSCAN": "13820", "SCANS": "13820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-1904000000-26eb844a5f972d0df2be"}, "peaks": [[87.007004, 36.0], [92.026398, 62.0], [93.034599, 223.0], [101.022797, 65.0], [107.049698, 617.0], [108.021896, 88.0], [108.054001, 47.0], [109.028999, 164.0], [113.0242, 98.0], [120.024101, 29.0], [121.027298, 43.0], [123.045403, 38.0], [125.013199, 35.0], [127.038399, 26.0], [150.031998, 33.0], [151.0401, 442.0], [152.044693, 39.0], [153.018799, 155.0], [153.048004, 57.0], [161.046295, 42.0], [203.070694, 38.0], [313.093292, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:205060\"\" (delta mass: 162.0583 Da; putative annotation: N/A; putative formula: C12H6N2O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T5.30.HWS1_neg:scan:2112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335360", "EXTRACTSCAN": "13821", "SCANS": "13821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0900000000-2eb469b10f88e5cfd3e9"}, "peaks": [[88.039902, 88.0], [93.034698, 116.0], [108.021896, 354.0], [109.026199, 75.0], [111.047203, 149.0], [123.042503, 59.0], [124.016296, 206.0], [125.023499, 68.0], [128.035004, 653.0], [135.045807, 63.0], [148.043594, 60.0], [149.9944, 95.0], [152.010895, 90.0], [155.034195, 132.0], [164.072006, 211.0], [165.074905, 302.0], [167.0345, 999.0], [168.039993, 90.0], [169.014297, 204.0], [191.056107, 117.0], [247.107895, 55.0], [286.177094, 80.0], [313.053986, 76.0], [328.174805, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 652.1982 Da; putative annotation: N/A; putative formula: C40H20N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2110167_neg:scan:686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335361", "EXTRACTSCAN": "13822", "SCANS": "13822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gy9-8911000000-7cbe0468de75b47df153"}, "peaks": [[59.013401, 326.0], [66.840599, 202.0], [69.478302, 182.0], [71.013496, 386.0], [72.3591, 196.0], [72.447197, 213.0], [73.826202, 187.0], [84.555298, 200.0], [85.177696, 184.0], [89.024498, 999.0], [98.4356, 216.0], [99.928101, 190.0], [101.024399, 695.0], [113.024597, 904.0], [119.035004, 276.0], [119.631599, 190.0], [125.024002, 287.0], [143.034698, 316.0], [161.045502, 236.0], [164.711304, 183.0], [179.056107, 334.0], [187.060806, 248.0], [220.343307, 191.0], [230.201706, 196.0], [283.537689, 209.0], [397.133698, 426.0], [505.038208, 197.0], [669.413574, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: vanillic acid|4-hydroxy-3-methoxybenzoic acid (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097057_n:scan:254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335362", "EXTRACTSCAN": "13823", "SCANS": "13823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-5920000000-90bf85e58910b1fd501e"}, "peaks": [[51.307598, 69.0], [53.212101, 70.0], [54.973301, 77.0], [56.209, 74.0], [59.012402, 107.0], [65.905403, 73.0], [72.981697, 74.0], [72.9916, 117.0], [73.677399, 72.0], [75.508102, 82.0], [78.957703, 94.0], [81.033302, 78.0], [87.012802, 87.0], [95.011902, 81.0], [96.958603, 775.0], [100.161697, 94.0], [103.069298, 81.0], [104.210197, 90.0], [108.019997, 132.0], [121.028099, 108.0], [123.043701, 306.0], [125.022903, 143.0], [128.857498, 86.0], [137.059601, 103.0], [152.011002, 173.0], [153.018799, 140.0], [153.054703, 122.0], [165.018906, 99.0], [165.055206, 275.0], [167.033798, 999.0], [195.065399, 85.0], [209.044998, 111.0], [215.022293, 128.0], [229.144897, 118.0], [256.249908, 107.0], [260.874786, 285.0], [270.830902, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 309.1211 Da; putative annotation: N/A; putative formula: C15H19NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_G9:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335363", "EXTRACTSCAN": "13824", "SCANS": "13824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-6910000000-f17d8572cad44ef87aa3"}, "peaks": [[51.139999, 68.0], [52.892399, 73.0], [59.013302, 558.0], [71.013199, 144.0], [73.0289, 289.0], [78.253502, 84.0], [82.8685, 88.0], [82.933197, 86.0], [89.024002, 483.0], [101.0243, 631.0], [103.040001, 279.0], [110.243797, 93.0], [115.040298, 121.0], [119.035202, 114.0], [140.080002, 83.0], [145.051697, 112.0], [163.061096, 999.0], [180.052597, 108.0], [205.072296, 315.0], [267.241486, 91.0], [379.385315, 94.0], [384.446014, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 198.9086 Da; putative annotation: N/A; putative formula: C3H5NO-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.954000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank01_neg:scan:5628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335364", "EXTRACTSCAN": "13825", "SCANS": "13825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4900000000-f08af38fef288c93822a"}, "peaks": [[55.018398, 48.0], [59.013302, 216.0], [60.016602, 68.0], [71.013496, 860.0], [72.016899, 422.0], [73.029099, 280.0], [74.021103, 42.0], [74.032402, 113.0], [74.238998, 44.0], [83.013702, 68.0], [85.029297, 157.0], [86.0326, 163.0], [87.008797, 43.0], [87.9841, 46.0], [88.4133, 38.0], [90.079002, 44.0], [99.008598, 159.0], [100.011902, 69.0], [101.024399, 579.0], [102.027702, 490.0], [113.024399, 409.0], [114.027496, 429.0], [120.9011, 119.0], [122.898201, 519.0], [123.901398, 62.0], [144.037994, 104.0], [150.063995, 86.0], [159.029495, 82.0], [160.033203, 213.0], [161.045502, 548.0], [162.048798, 999.0], [164.053101, 87.0], [170.118301, 50.0], [186.1138, 63.0], [190.043701, 187.0], [209.076294, 50.0], [239.938797, 43.0], [301.548798, 54.0], [309.514404, 43.0], [313.949707, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 288.1931 Da; putative annotation: N/A; putative formula: C15H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335365", "EXTRACTSCAN": "13826", "SCANS": "13826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9401100000-c85e6b3d8b173695908e"}, "peaks": [[53.355202, 99.0], [55.089699, 102.0], [59.013, 999.0], [60.109402, 106.0], [62.942299, 123.0], [71.013, 616.0], [73.028801, 112.0], [73.803497, 123.0], [78.124901, 115.0], [83.013298, 190.0], [85.029198, 343.0], [89.024002, 506.0], [101.023804, 766.0], [112.7444, 122.0], [113.023903, 381.0], [113.686401, 138.0], [119.034897, 179.0], [128.157303, 113.0], [246.799805, 120.0], [277.476013, 130.0], [305.197998, 305.0], [337.90741, 139.0], [467.249115, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU080253 3-Methylbenzoic acid|M-Toluic acid (delta mass: 43.9888 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P4_NEG:scan:2179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335366", "EXTRACTSCAN": "13827", "SCANS": "13827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-5900000000-3d0cb428c7638b68a4fc"}, "peaks": [[59.012299, 76.0], [70.147797, 191.0], [71.012497, 93.0], [74.6987, 53.0], [92.025398, 193.0], [93.033302, 999.0], [95.012604, 177.0], [96.777496, 89.0], [104.8125, 51.0], [107.049004, 77.0], [108.020302, 259.0], [108.539299, 52.0], [119.048698, 114.0], [135.044006, 550.0], [136.015198, 59.0], [151.039001, 400.0], [161.059692, 219.0], [163.0383, 172.0], [172.945206, 59.0], [177.054993, 321.0], [179.033203, 179.0], [179.055603, 99.0], [179.069305, 517.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Diosmetin CollisionEnergy:205060 (delta mass: 300.063 Da; putative annotation: N/A; putative formula: C12H20N2O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:2641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335367", "EXTRACTSCAN": "13828", "SCANS": "13828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0190000000-0531f612328d36de7767"}, "peaks": [[107.013901, 33.0], [132.021805, 21.0], [149.995895, 11.0], [151.003693, 122.0], [163.003799, 15.0], [164.011597, 37.0], [169.014297, 22.0], [202.078796, 32.0], [227.035095, 11.0], [228.042892, 10.0], [255.029999, 13.0], [284.032593, 956.0], [284.049286, 12.0], [284.061188, 13.0], [299.056091, 999.0], [299.074188, 15.0], [299.087097, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 291.9887 Da; putative annotation: N/A; putative formula: C9H8O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093748:WE:scan:3455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335368", "EXTRACTSCAN": "13829", "SCANS": "13829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1934300000-0d9d23fc3b803734375f"}, "peaks": [[69.922699, 75.0], [69.926598, 67.0], [71.013702, 99.0], [87.925301, 107.0], [95.014, 63.0], [103.919998, 244.0], [104.928101, 139.0], [108.021698, 416.0], [114.948799, 62.0], [121.029701, 43.0], [123.008797, 60.0], [123.044998, 390.0], [142.943695, 276.0], [152.011307, 397.0], [158.938995, 72.0], [166.943207, 44.0], [167.034897, 999.0], [168.038605, 58.0], [178.980392, 65.0], [186.933807, 45.0], [198.969604, 62.0], [200.986298, 137.0], [208.954102, 80.0], [222.969696, 417.0], [223.973404, 48.0], [244.974899, 236.0], [254.960297, 91.0], [264.980896, 68.0], [266.9599, 112.0], [278.996887, 61.0], [280.974487, 54.0], [289.9729, 50.0], [293.949799, 45.0], [306.99231, 49.0], [308.970001, 61.0], [313.093201, 107.0], [367.011414, 277.0], [368.016205, 63.0], [369.027405, 599.0], [370.031708, 64.0], [371.043213, 48.0], [385.022797, 320.0], [386.025391, 52.0], [399.002686, 115.0], [401.003387, 89.0], [412.025696, 58.0], [413.018097, 849.0], [414.022003, 170.0], [415.034088, 144.0], [459.024109, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 230.0908 Da; putative annotation: Thr-Glu; putative formula: C9H14N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:57:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335369", "EXTRACTSCAN": "13830", "SCANS": "13830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930100000-d8627a324042eccfc9e2"}, "peaks": [[74.024803, 14.0], [82.030296, 39.0], [96.960899, 14.0], [116.072601, 78.0], [118.052597, 12.0], [127.051804, 18.0], [127.088699, 36.0], [128.035904, 999.0], [141.067902, 11.0], [166.086395, 38.0], [183.112106, 243.0], [185.054901, 69.0], [227.080597, 19.0], [227.102997, 511.0], [229.083893, 50.0], [239.067001, 19.0], [457.19519, 16.0], [460.110504, 10.0], [475.205109, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 114.0322 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096911_n:scan:977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335370", "EXTRACTSCAN": "13831", "SCANS": "13831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9500000000-830d09630a602adbc357"}, "peaks": [[55.017502, 29.0], [57.0331, 33.0], [58.004601, 15.0], [59.012402, 999.0], [70.859001, 10.0], [71.012398, 708.0], [72.991501, 33.0], [73.028099, 97.0], [75.007401, 17.0], [83.012299, 57.0], [85.028099, 142.0], [87.007401, 45.0], [89.023003, 811.0], [95.012299, 54.0], [99.007301, 38.0], [101.023102, 679.0], [113.023102, 343.0], [119.033699, 330.0], [125.0233, 13.0], [129.017899, 36.0], [131.0336, 33.0], [137.024002, 11.0], [138.031097, 29.0], [139.002701, 28.0], [143.033707, 30.0], [151.0755, 63.0], [152.082901, 15.0], [153.054504, 39.0], [159.029404, 17.0], [161.023895, 14.0], [161.0448, 39.0], [163.193207, 12.0], [167.069794, 14.0], [169.050003, 20.0], [179.055099, 23.0], [181.0504, 15.0], [187.112198, 27.0], [205.0522, 13.0], [205.123001, 123.0], [223.132599, 17.0], [247.061493, 19.0], [371.076691, 13.0], [387.681793, 12.0], [401.124207, 57.0], [403.196198, 17.0], [421.085114, 13.0], [449.144287, 17.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 645.3884 Da; putative annotation: N/A; putative formula: C28H61N3O9P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "806.434000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335371", "EXTRACTSCAN": "13832", "SCANS": "13832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9800001700-7b5fcd6cf3b3b0575473"}, "peaks": [[56.522301, 18.0], [59.012501, 181.0], [60.699799, 18.0], [63.557098, 14.0], [68.943298, 15.0], [71.008698, 30.0], [71.012497, 407.0], [73.028099, 183.0], [83.012604, 47.0], [85.028099, 189.0], [89.022903, 62.0], [97.006302, 27.0], [99.007401, 67.0], [101.023102, 487.0], [103.038399, 37.0], [113.023201, 211.0], [119.033699, 33.0], [143.0336, 18.0], [159.029297, 52.0], [161.044296, 254.0], [162.547699, 16.0], [163.059998, 39.0], [165.890198, 18.0], [194.746506, 15.0], [218.141006, 15.0], [225.918396, 15.0], [242.561005, 14.0], [265.117004, 16.0], [614.371399, 148.0], [760.427612, 999.0], [806.434326, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 206.0946 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335372", "EXTRACTSCAN": "13833", "SCANS": "13833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9824000000-7263421dc6c97e421464"}, "peaks": [[57.0336, 203.0], [59.012901, 467.0], [71.012703, 264.0], [72.992104, 612.0], [73.028397, 373.0], [75.007896, 216.0], [83.049103, 153.0], [85.028397, 349.0], [87.007698, 371.0], [87.044098, 179.0], [95.049301, 135.0], [97.028397, 290.0], [99.008102, 160.0], [99.044197, 262.0], [101.023499, 196.0], [107.049202, 132.0], [109.028503, 156.0], [109.064796, 138.0], [111.044197, 261.0], [113.023399, 188.0], [115.039299, 165.0], [121.0653, 159.0], [123.044098, 194.0], [125.023201, 130.0], [125.060097, 137.0], [135.081299, 173.0], [137.059998, 222.0], [139.039597, 131.0], [139.075699, 132.0], [147.080994, 150.0], [149.060303, 182.0], [149.096497, 136.0], [151.076004, 163.0], [161.096603, 136.0], [163.076096, 248.0], [165.054794, 151.0], [175.075699, 137.0], [179.071503, 155.0], [201.091904, 141.0], [205.087097, 203.0], [217.0858, 135.0], [217.123795, 149.0], [235.097504, 137.0], [261.113312, 170.0], [279.125305, 133.0], [323.114502, 147.0], [337.130188, 155.0], [355.139801, 191.0], [399.12149, 999.0], [399.173492, 489.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 134.0452 Da; putative annotation: N/A; putative formula: C3H2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_Control_A_Spent_medium______Run9:scan:1704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335373", "EXTRACTSCAN": "13834", "SCANS": "13834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-da343f09904d943d9f7e"}, "peaks": [[51.7649, 17.0], [52.688301, 15.0], [53.342499, 14.0], [61.987, 435.0], [64.957802, 15.0], [65.3386, 16.0], [66.033401, 32.0], [68.824303, 16.0], [82.028397, 28.0], [84.007599, 24.0], [110.023499, 999.0], [111.019203, 62.0], [111.027, 121.0], [116.162003, 17.0], [122.024399, 31.0], [125.268501, 16.0], [140.034393, 100.0], [152.034195, 181.0], [153.0289, 29.0], [197.906006, 91.0], [198.903397, 40.0], [199.570602, 18.0], [200.056396, 169.0], [229.166199, 21.0], [243.062698, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 302.1727 Da; putative annotation: N/A; putative formula: C15H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:5914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335374", "EXTRACTSCAN": "13835", "SCANS": "13835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-6932000000-2a959accff8e7143c239"}, "peaks": [[54.519798, 179.0], [57.215302, 200.0], [59.0131, 251.0], [71.013199, 542.0], [83.0923, 214.0], [89.024002, 999.0], [98.344902, 292.0], [101.0242, 269.0], [113.024498, 392.0], [113.923103, 228.0], [119.034599, 259.0], [121.324097, 219.0], [122.752197, 228.0], [125.046097, 215.0], [131.035507, 244.0], [157.654297, 226.0], [167.107803, 894.0], [169.014297, 313.0], [225.782196, 229.0], [233.906403, 253.0], [243.159698, 292.0], [296.333191, 279.0], [297.179688, 270.0], [317.062897, 235.0], [337.473785, 272.0], [373.261597, 247.0], [394.424988, 237.0], [406.478485, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 114.0683 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:7055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335375", "EXTRACTSCAN": "13836", "SCANS": "13836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3930000000-628d4fea3b369a30d94e"}, "peaks": [[59.013, 267.0], [63.360901, 29.0], [71.0131, 223.0], [72.9925, 30.0], [73.0289, 80.0], [85.029099, 43.0], [85.0653, 34.0], [89.024002, 435.0], [101.024101, 999.0], [101.060501, 94.0], [102.027603, 48.0], [103.039902, 38.0], [113.024399, 101.0], [119.034897, 123.0], [122.961601, 30.0], [123.009003, 31.0], [125.0243, 178.0], [131.034698, 47.0], [131.071106, 207.0], [151.003601, 47.0], [161.045593, 77.0], [163.040207, 110.0], [163.061203, 55.0], [169.014496, 215.0], [178.998795, 38.0], [179.034897, 86.0], [179.056396, 106.0], [185.082306, 45.0], [189.019302, 37.0], [191.034698, 52.0], [191.056503, 68.0], [205.014603, 35.0], [206.021896, 86.0], [207.0298, 217.0], [210.372894, 29.0], [219.029999, 43.0], [231.030502, 44.0], [233.009003, 107.0], [247.025299, 84.0], [248.028397, 72.0], [249.041504, 41.0], [263.077301, 99.0], [273.004211, 41.0], [274.008209, 42.0], [275.019989, 95.0], [291.294586, 31.0], [300.998993, 106.0], [391.03009, 39.0], [433.994385, 29.0], [455.177002, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 212.1578 Da; putative annotation: N/A; putative formula: C16H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F12:scan:987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335376", "EXTRACTSCAN": "13837", "SCANS": "13837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9502000000-44d2cd350ebb5049e1b7"}, "peaks": [[59.0131, 607.0], [66.848503, 188.0], [71.013298, 717.0], [73.0289, 283.0], [75.008202, 204.0], [76.278198, 151.0], [78.958603, 264.0], [85.028999, 433.0], [86.276604, 161.0], [87.528801, 179.0], [89.0243, 295.0], [99.008301, 292.0], [101.0242, 665.0], [113.024597, 417.0], [117.617897, 181.0], [125.097298, 278.0], [161.045593, 646.0], [180.074493, 196.0], [371.207001, 999.0], [382.679688, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 215.0586 Da; putative annotation: N/A; putative formula: C5H9N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:7092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335377", "EXTRACTSCAN": "13838", "SCANS": "13838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9311000000-082b9f6a201e485cff78"}, "peaks": [[59.012699, 999.0], [61.987499, 502.0], [71.012802, 685.0], [76.714996, 204.0], [89.023399, 859.0], [94.028702, 283.0], [101.023102, 350.0], [119.033699, 289.0], [128.305496, 188.0], [130.086304, 280.0], [149.159195, 217.0], [214.0495, 269.0], [239.117203, 210.0], [308.552704, 227.0], [308.690186, 203.0], [350.168091, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 126.0315 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335378", "EXTRACTSCAN": "13839", "SCANS": "13839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08p0-9600000000-75e9c9503d569db0adf7"}, "peaks": [[59.012402, 999.0], [67.484703, 202.0], [71.012398, 733.0], [80.208504, 231.0], [80.930397, 232.0], [85.028099, 541.0], [89.023003, 452.0], [91.124001, 204.0], [98.975998, 231.0], [101.023003, 318.0], [112.962997, 217.0], [113.022797, 949.0], [125.022499, 309.0], [133.684692, 220.0], [161.044098, 386.0], [179.054993, 423.0], [240.809494, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381026-01_C71H108O28_2,4,6-Decatrienoic acid, 16-(acetyloxy)-3-[[O-hexopyranosyl-(1->2)-O-hexopyranosyl-(1->3)-O-hexopyranuronosyl-(1->4)-6-deoxyhexopyranosyl]oxy]-28-hydroxy-22-[[(2Z)-2-methyl-1-oxo-2-buten-1-yl]oxy]olean-12-en-15-yl ester, (2E,4E,6E)- (delta mass: 29.5179 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1437.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_RC9_01_8272:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335379", "EXTRACTSCAN": "13840", "SCANS": "13840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2920400000-41bcc5f81780b2928270"}, "peaks": [[72.9981, 37.0], [73.030098, 46.0], [83.0121, 43.0], [85.029503, 42.0], [87.010101, 135.0], [89.025398, 209.0], [95.012299, 68.0], [97.028198, 50.0], [99.045601, 414.0], [100.756599, 39.0], [101.025398, 160.0], [101.057899, 99.0], [103.040398, 59.0], [112.014999, 75.0], [113.023804, 576.0], [114.020897, 38.0], [115.040001, 206.0], [119.035103, 359.0], [120.9888, 38.0], [121.1017, 47.0], [124.0186, 44.0], [125.020798, 38.0], [131.034103, 226.0], [137.100403, 38.0], [139.0047, 154.0], [143.035004, 449.0], [145.052704, 136.0], [147.081894, 485.0], [148.089493, 62.0], [157.013504, 99.0], [161.043198, 91.0], [163.0625, 358.0], [165.091095, 175.0], [179.058197, 57.0], [205.072495, 999.0], [247.083298, 127.0], [265.092194, 95.0], [307.097107, 52.0], [319.058289, 49.0], [325.123108, 85.0], [439.318298, 42.0], [453.344604, 44.0], [532.375, 41.0], [567.365112, 61.0], [709.446472, 56.0], [1285.653198, 46.0], [1407.693604, 891.0], [1408.700928, 477.0], [1409.71167, 314.0], [1410.715576, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 787.6105 Da; putative annotation: N/A; putative formula: C43H85N3O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1538.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S09:scan:3664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335380", "EXTRACTSCAN": "13841", "SCANS": "13841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0015100900-429553b50d8376ab7b2c"}, "peaks": [[140.011902, 30.0], [196.037994, 44.0], [205.196899, 15.0], [255.233307, 13.0], [259.243591, 71.0], [267.270386, 20.0], [279.233093, 12.0], [281.249115, 64.0], [283.266205, 24.0], [300.962006, 16.0], [303.233612, 695.0], [304.238007, 37.0], [305.248596, 20.0], [329.247406, 11.0], [331.265808, 11.0], [446.304901, 53.0], [464.314697, 140.0], [700.531189, 43.0], [750.545227, 999.0], [751.548218, 109.0], [768.558228, 21.0], [776.555176, 24.0], [794.569519, 15.0], [1538.161987, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 102.032 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335381", "EXTRACTSCAN": "13842", "SCANS": "13842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9800000000-701b026f9d967e5329c1"}, "peaks": [[59.013199, 646.0], [60.016499, 20.0], [61.017101, 17.0], [71.013, 673.0], [72.016899, 38.0], [72.992401, 23.0], [73.029099, 84.0], [81.034302, 16.0], [83.013496, 18.0], [85.0289, 97.0], [87.008202, 51.0], [89.024101, 999.0], [90.027702, 51.0], [91.028503, 62.0], [96.959801, 86.0], [97.029404, 45.0], [99.008301, 24.0], [101.0242, 401.0], [102.027603, 16.0], [109.0662, 21.0], [111.008499, 155.0], [113.0243, 177.0], [119.034798, 55.0], [125.024101, 178.0], [126.027397, 50.0], [127.028999, 14.0], [131.034897, 376.0], [140.012299, 44.0], [143.035095, 22.0], [149.046295, 502.0], [150.049194, 16.0], [151.049698, 14.0], [153.019806, 57.0], [155.035904, 168.0], [161.023102, 18.0], [161.046295, 54.0], [168.043503, 58.0], [169.046005, 24.0], [170.046906, 14.0], [183.066696, 36.0], [184.069305, 21.0], [191.055801, 134.0], [219.032593, 15.0], [233.066605, 12.0], [293.089691, 82.0], [294.09259, 22.0], [295.094696, 64.0], [317.088409, 83.0], [410.908997, 11.0], [479.215088, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 332.183 Da; putative annotation: N/A; putative formula: C16H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:11059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335382", "EXTRACTSCAN": "13843", "SCANS": "13843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-8900000000-4634debbf0102f1809d9"}, "peaks": [[53.8965, 67.0], [55.6129, 69.0], [59.0131, 572.0], [66.8237, 65.0], [71.013199, 542.0], [73.028999, 138.0], [78.958603, 87.0], [80.935204, 70.0], [82.084198, 75.0], [85.029099, 173.0], [89.024002, 999.0], [91.912903, 282.0], [99.086998, 73.0], [101.0242, 799.0], [112.985497, 348.0], [113.024399, 342.0], [119.034897, 299.0], [120.159897, 92.0], [124.351097, 75.0], [125.024002, 104.0], [131.0345, 103.0], [143.035202, 138.0], [161.045303, 261.0], [161.557098, 85.0], [169.014297, 218.0], [179.055893, 369.0], [221.067001, 101.0], [336.690094, 87.0], [388.167206, 82.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 374.2301 Da; putative annotation: N/A; putative formula: C19H34O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:12145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335383", "EXTRACTSCAN": "13844", "SCANS": "13844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-6904000000-bc19a00781368755f9d5"}, "peaks": [[55.018101, 15.0], [57.033901, 35.0], [59.0131, 299.0], [60.016499, 13.0], [71.013298, 496.0], [72.016701, 16.0], [73.028999, 223.0], [83.013397, 117.0], [85.029099, 256.0], [87.0084, 23.0], [87.555801, 15.0], [89.024101, 180.0], [91.914398, 21.0], [92.023598, 14.0], [94.932404, 13.0], [95.013496, 51.0], [96.787102, 14.0], [97.029198, 26.0], [99.008499, 97.0], [101.0242, 770.0], [101.027702, 28.0], [102.027603, 39.0], [107.3545, 14.0], [112.985603, 20.0], [113.024399, 318.0], [119.034897, 59.0], [125.024498, 30.0], [129.019302, 22.0], [131.0298, 24.0], [131.034897, 751.0], [132.038406, 38.0], [143.035004, 51.0], [159.029694, 85.0], [161.045395, 382.0], [162.048706, 32.0], [165.600601, 13.0], [177.176804, 13.0], [179.055801, 19.0], [179.071701, 18.0], [182.515594, 14.0], [294.283691, 14.0], [343.214111, 13.0], [344.674591, 13.0], [357.205292, 19.0], [357.22821, 999.0], [357.25119, 26.0], [358.231689, 232.0], [359.234406, 24.0], [489.270599, 74.0], [490.2724, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 30.0203 Da; putative annotation: N/A; putative formula: H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335384", "EXTRACTSCAN": "13845", "SCANS": "13845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-0900000000-ab0b9fdac576b6d1c0c7"}, "peaks": [[70.0299, 35.0], [72.009201, 14.0], [74.024803, 15.0], [82.030296, 66.0], [83.025497, 17.0], [84.045998, 43.0], [86.0252, 54.0], [88.041, 31.0], [96.010101, 16.0], [96.046204, 12.0], [97.041496, 75.0], [98.025497, 47.0], [103.052299, 931.0], [109.042, 127.0], [110.025902, 41.0], [111.057899, 86.0], [112.041901, 16.0], [113.037102, 56.0], [113.073402, 404.0], [125.035896, 11.0], [127.051903, 966.0], [128.055206, 10.0], [129.103897, 13.0], [139.0513, 130.0], [140.071594, 14.0], [153.029694, 12.0], [157.061005, 104.0], [158.081207, 353.0], [158.094101, 16.0], [159.076096, 40.0], [171.039703, 999.0], [172.043594, 12.0], [183.039307, 45.0], [183.112793, 14.0], [200.164597, 18.0], [201.050293, 405.0], [201.088104, 13.0], [201.167603, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 472.2069 Da; putative annotation: N/A; putative formula: C32H29N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B10_92:scan:1630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335385", "EXTRACTSCAN": "13846", "SCANS": "13846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n99-9711002000-d2d25c2b8383c61d4adc"}, "peaks": [[51.603298, 135.0], [54.236698, 136.0], [59.013, 999.0], [67.511902, 158.0], [71.0131, 784.0], [85.022003, 171.0], [89.023903, 798.0], [101.024002, 650.0], [113.0243, 695.0], [118.989601, 201.0], [119.0345, 554.0], [148.725998, 207.0], [179.055893, 232.0], [192.127594, 196.0], [212.938797, 209.0], [221.068802, 232.0], [301.251007, 223.0], [345.97821, 190.0], [390.863312, 195.0], [453.236298, 238.0], [613.135071, 213.0], [615.282471, 677.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 446.3238 Da; putative annotation: N/A; putative formula: C24H46O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335386", "EXTRACTSCAN": "13847", "SCANS": "13847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i6r-9501150000-c4874a8d35c9fc3b33a1"}, "peaks": [[59.013, 437.0], [64.660599, 85.0], [71.013199, 505.0], [73.0289, 158.0], [85.029099, 168.0], [87.417801, 155.0], [89.0242, 152.0], [89.478996, 100.0], [101.0243, 469.0], [113.024399, 266.0], [161.045303, 242.0], [167.557404, 121.0], [338.704803, 113.0], [356.422302, 123.0], [403.305603, 333.0], [510.588287, 123.0], [565.359192, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 266.1516 Da; putative annotation: N/A; putative formula: C15H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_A12:scan:778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335387", "EXTRACTSCAN": "13848", "SCANS": "13848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9500000000-76bedb8a05e67234bb50"}, "peaks": [[51.098701, 149.0], [51.334999, 148.0], [52.584301, 173.0], [57.310902, 170.0], [59.0131, 999.0], [69.568901, 217.0], [71.013199, 409.0], [73.391701, 206.0], [76.3797, 247.0], [85.007401, 190.0], [89.024101, 401.0], [101.024101, 407.0], [105.5093, 184.0], [130.210297, 172.0], [151.076599, 250.0], [153.092499, 798.0], [161.045593, 292.0], [233.218796, 204.0], [393.978607, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dimethoxybenzoic acid (delta mass: 30.0101 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:1879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335388", "EXTRACTSCAN": "13849", "SCANS": "13849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-5e319ec4f1b754ed34cf"}, "peaks": [[59.012501, 148.0], [95.049103, 11.0], [108.039703, 14.0], [109.028297, 76.0], [109.064598, 27.0], [111.055199, 11.0], [119.049004, 61.0], [121.028297, 50.0], [121.064598, 40.0], [122.0364, 23.0], [123.043999, 138.0], [123.063301, 13.0], [124.039398, 16.0], [133.028305, 13.0], [135.044006, 31.0], [137.059799, 240.0], [137.070297, 13.0], [139.038696, 11.0], [148.052002, 12.0], [149.059799, 999.0], [151.039093, 222.0], [165.054794, 87.0], [167.053299, 17.0], [167.069901, 13.0], [167.082108, 13.0], [168.065796, 11.0], [181.049805, 487.0], [210.820602, 12.0], [211.043594, 18.0], [211.060501, 349.0], [211.081497, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 372.1253 Da; putative annotation: N/A; putative formula: C20H17N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335389", "EXTRACTSCAN": "13850", "SCANS": "13850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-5900100000-f905ebedc6d57fbaeddc"}, "peaks": [[51.747101, 74.0], [58.113998, 69.0], [59.012199, 132.0], [61.986698, 121.0], [67.7192, 86.0], [70.586601, 76.0], [71.012199, 289.0], [73.027901, 90.0], [74.220299, 73.0], [74.361504, 79.0], [80.344101, 70.0], [85.028, 254.0], [89.022797, 126.0], [96.958298, 149.0], [99.007103, 83.0], [101.023003, 484.0], [113.022903, 999.0], [117.017899, 390.0], [125.022697, 139.0], [143.033707, 262.0], [143.666794, 87.0], [161.044296, 188.0], [166.832199, 91.0], [188.962204, 101.0], [253.091797, 189.0], [397.134613, 168.0], [418.319489, 86.0], [487.166595, 380.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 196.0733 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335390", "EXTRACTSCAN": "13851", "SCANS": "13851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9300000000-a13b98d2c4d1a38df4f5"}, "peaks": [[58.004601, 25.0], [59.009499, 18.0], [59.012501, 705.0], [59.015598, 21.0], [66.844803, 11.0], [71.008598, 25.0], [71.012398, 515.0], [72.991501, 49.0], [73.402702, 11.0], [75.1754, 15.0], [83.012299, 17.0], [85.028198, 71.0], [87.007401, 41.0], [87.135002, 15.0], [89.023003, 999.0], [89.141197, 14.0], [91.797997, 29.0], [91.8032, 17.0], [95.012398, 37.0], [101.023003, 260.0], [113.023003, 245.0], [114.054703, 15.0], [119.033699, 273.0], [121.809799, 17.0], [123.0439, 27.0], [135.044403, 17.0], [137.022903, 34.0], [153.0905, 15.0], [167.033493, 21.0], [179.053101, 15.0], [181.498703, 14.0], [192.238403, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 86.0371 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_1:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335391", "EXTRACTSCAN": "13852", "SCANS": "13852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9420200000-032481f33aec0fbc71e7"}, "peaks": [[52.91, 177.0], [59.012798, 534.0], [71.013, 430.0], [80.964302, 562.0], [83.012703, 236.0], [85.028297, 409.0], [89.0233, 461.0], [97.028999, 265.0], [101.023697, 223.0], [110.975998, 173.0], [113.023598, 302.0], [115.0392, 167.0], [125.023804, 187.0], [163.060394, 393.0], [189.128601, 229.0], [215.680496, 181.0], [225.527298, 341.0], [273.411713, 202.0], [295.440399, 173.0], [383.139099, 225.0], [427.128387, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_068:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335392", "EXTRACTSCAN": "13853", "SCANS": "13853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9000000000-99b49a068f9388752fbb"}, "peaks": [[54.128399, 153.0], [57.033401, 306.0], [59.012798, 256.0], [71.013199, 285.0], [72.992104, 408.0], [73.028397, 192.0], [85.028397, 198.0], [87.007103, 999.0], [99.0075, 293.0], [124.356499, 157.0], [278.534393, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 550.1754 Da; putative annotation: N/A; putative formula: C33H22N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_62_st2a_FR_6h_5ul_ddms2:scan:1098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335393", "EXTRACTSCAN": "13854", "SCANS": "13854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-9504100000-ad68a17c6b68ac232be9"}, "peaks": [[51.539001, 92.0], [54.363701, 102.0], [59.012699, 553.0], [59.301998, 94.0], [60.1731, 94.0], [60.963699, 88.0], [61.987202, 583.0], [67.878403, 96.0], [71.012703, 263.0], [72.462502, 97.0], [72.888603, 110.0], [74.603203, 94.0], [76.894203, 100.0], [89.023201, 418.0], [97.063797, 120.0], [101.023201, 115.0], [102.643799, 90.0], [113.023102, 240.0], [115.763496, 101.0], [119.033798, 140.0], [119.905403, 113.0], [123.372398, 111.0], [134.329895, 114.0], [135.104401, 105.0], [137.585602, 96.0], [161.044693, 121.0], [162.938797, 104.0], [179.054703, 321.0], [191.199799, 102.0], [268.645386, 125.0], [329.730286, 110.0], [341.107391, 999.0], [342.240692, 125.0], [347.821198, 120.0], [436.879913, 117.0], [485.845886, 111.0], [492.544708, 130.0], [493.990112, 107.0], [527.009888, 104.0], [691.005188, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100709 DL-Glyceraldehyde 3-phosphate|Glyceraldehyde-3P (delta mass: 200.0092 Da; putative annotation: N/A; putative formula: C4H9O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M4-0803-NEG:scan:7954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335394", "EXTRACTSCAN": "13855", "SCANS": "13855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9747000000-4282273d4ff6f4e0de1f"}, "peaks": [[78.958298, 228.0], [96.969704, 999.0], [138.980499, 113.0], [150.981598, 77.0], [152.997604, 14.0], [158.925797, 188.0], [162.9823, 48.0], [173.044098, 30.0], [176.936005, 137.0], [180.993393, 135.0], [192.995193, 12.0], [194.837296, 16.0], [199.0047, 319.0], [235.009201, 44.0], [253.012894, 75.0], [260.947601, 19.0], [271.024597, 500.0], [278.976105, 43.0], [350.990906, 40.0], [369.00061, 974.0], [369.052002, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 261.0862 Da; putative annotation: N/A; putative formula: C11H11N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335395", "EXTRACTSCAN": "13856", "SCANS": "13856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1190300000-41dafbb347da4e75c62a"}, "peaks": [[96.968002, 385.0], [128.036606, 137.0], [138.9785, 107.0], [146.044296, 73.0], [180.063904, 204.0], [210.998795, 569.0], [212.003906, 88.0], [229.012894, 345.0], [242.065506, 95.0], [259.015106, 724.0], [259.026306, 97.0], [260.026001, 948.0], [340.047913, 112.0], [490.085114, 999.0], [490.1026, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 293.1111 Da; putative annotation: N/A; putative formula: C11H19NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:1027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335396", "EXTRACTSCAN": "13857", "SCANS": "13857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4960000000-717f3d23ebb613d348d7"}, "peaks": [[71.012604, 266.0], [72.991798, 18.0], [73.028297, 92.0], [83.012604, 80.0], [85.028297, 147.0], [87.007599, 12.0], [89.023201, 73.0], [99.007599, 61.0], [99.0438, 18.0], [101.0233, 486.0], [103.039001, 27.0], [103.919098, 31.0], [104.926804, 28.0], [112.984497, 27.0], [113.0233, 176.0], [116.927299, 33.0], [119.033897, 25.0], [125.023499, 21.0], [129.018402, 36.0], [137.0233, 11.0], [143.034302, 35.0], [145.028397, 29.0], [145.049805, 11.0], [152.010895, 40.0], [153.018494, 27.0], [159.029297, 60.0], [161.044693, 333.0], [162.048096, 12.0], [163.038498, 18.0], [171.102005, 47.0], [175.039398, 25.0], [178.026093, 28.0], [179.055206, 34.0], [193.049896, 68.0], [231.102493, 23.0], [263.150208, 999.0], [264.154205, 83.0], [275.092804, 33.0], [325.037903, 49.0], [409.209198, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 144.0422 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:2610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335397", "EXTRACTSCAN": "13858", "SCANS": "13858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3940000000-f36943bfe40851e0a743"}, "peaks": [[59.0126, 13.0], [66.0336, 999.0], [68.157303, 18.0], [80.049301, 90.0], [94.028702, 20.0], [95.012604, 62.0], [96.959, 15.0], [99.043999, 12.0], [106.028503, 24.0], [108.044296, 359.0], [110.023598, 996.0], [114.037201, 100.0], [122.059998, 14.0], [122.096397, 13.0], [124.0392, 56.0], [132.044296, 15.0], [136.003204, 47.0], [136.039398, 248.0], [136.075607, 12.0], [140.034302, 17.0], [148.0755, 14.0], [150.055099, 11.0], [154.013901, 125.0], [154.050095, 800.0], [164.071304, 17.0], [166.086395, 68.0], [168.065704, 69.0], [176.070999, 85.0], [192.066498, 18.0], [210.058701, 313.0], [210.077103, 199.0], [210.111603, 10.0], [236.056305, 15.0], [254.066803, 762.0], [254.102997, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 172.0739 Da; putative annotation: N/A; putative formula: C8H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335398", "EXTRACTSCAN": "13859", "SCANS": "13859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9230000000-6d7bb40e1caa98cb2059"}, "peaks": [[54.305, 39.0], [59.013302, 999.0], [68.797401, 39.0], [69.841797, 40.0], [71.013496, 291.0], [73.029099, 95.0], [76.994797, 39.0], [83.013702, 64.0], [85.029297, 118.0], [89.024597, 58.0], [96.960197, 202.0], [101.024597, 152.0], [113.024597, 97.0], [129.019806, 59.0], [161.0457, 285.0], [194.843994, 51.0], [201.432602, 50.0], [213.916794, 50.0], [246.112793, 47.0], [261.382812, 47.0], [291.109497, 472.0], [351.182709, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:4186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335399", "EXTRACTSCAN": "13860", "SCANS": "13860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9420000000-9b8ee7a9f25f21d4d7fc"}, "peaks": [[53.051201, 62.0], [55.0186, 126.0], [57.034199, 80.0], [58.0056, 67.0], [59.013599, 683.0], [59.1134, 63.0], [61.988201, 93.0], [71.013702, 999.0], [72.993301, 103.0], [73.029297, 223.0], [83.013603, 103.0], [85.029198, 390.0], [89.024101, 272.0], [91.039803, 175.0], [94.968201, 63.0], [97.062698, 67.0], [99.0084, 89.0], [101.0242, 769.0], [113.0243, 374.0], [119.0345, 154.0], [152.667099, 65.0], [159.029999, 108.0], [161.045502, 410.0], [215.2966, 289.0], [227.1884, 69.0], [240.605606, 65.0], [253.092697, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RESORCINOL MONOACETATE (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample9_L1_Media_SNNEG:scan:2294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335400", "EXTRACTSCAN": "13861", "SCANS": "13861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0900000000-7c23c1addc54fc5e1958"}, "peaks": [[65.038498, 50.0], [65.737701, 15.0], [71.302498, 14.0], [78.242897, 15.0], [83.012703, 55.0], [91.017601, 23.0], [98.998802, 20.0], [107.049103, 152.0], [109.028397, 166.0], [123.080704, 21.0], [130.991898, 92.0], [133.028702, 26.0], [135.007797, 80.0], [136.015503, 35.0], [137.022995, 16.0], [151.024307, 26.0], [151.0392, 999.0], [151.075699, 59.0], [151.112, 91.0], [153.0186, 30.0], [154.991394, 27.0], [169.163895, 15.0], [177.018707, 182.0], [188.802994, 17.0], [194.904495, 24.0], [194.986099, 16.0], [195.008102, 23.0], [195.029297, 847.0], [195.050095, 16.0], [195.064606, 45.0], [195.101196, 70.0], [195.138199, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 336.0695 Da; putative annotation: N/A; putative formula: C12H16O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335401", "EXTRACTSCAN": "13862", "SCANS": "13862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4900000000-a379275770f8f01a37c9"}, "peaks": [[52.7076, 46.0], [52.990501, 42.0], [59.0135, 111.0], [64.329597, 41.0], [68.162697, 40.0], [71.013603, 158.0], [71.778801, 43.0], [73.040497, 108.0], [85.513496, 48.0], [88.952301, 53.0], [89.0243, 408.0], [89.574898, 45.0], [92.061203, 60.0], [92.066299, 50.0], [99.008904, 155.0], [101.024399, 452.0], [101.833099, 43.0], [111.008797, 78.0], [111.417, 46.0], [113.024498, 239.0], [119.034698, 99.0], [119.920502, 49.0], [127.040001, 53.0], [143.034607, 82.0], [144.991394, 171.0], [145.014603, 999.0], [145.025406, 189.0], [145.050598, 56.0], [145.0616, 133.0], [161.045303, 214.0], [179.056595, 150.0], [205.071701, 94.0], [339.604889, 56.0], [392.761414, 51.0], [404.406097, 51.0], [405.434601, 52.0], [464.761505, 55.0], [512.434692, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 568.1851 Da; putative annotation: N/A; putative formula: C35H29N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335402", "EXTRACTSCAN": "13863", "SCANS": "13863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-becba0cf528e61ca225b"}, "peaks": [[59.0135, 34.0], [71.013702, 55.0], [73.029404, 82.0], [83.013603, 30.0], [87.008102, 12.0], [89.0242, 108.0], [92.0634, 23.0], [97.029404, 106.0], [101.0243, 299.0], [112.538696, 12.0], [113.0243, 40.0], [115.040001, 33.0], [119.034798, 48.0], [121.846497, 12.0], [125.023598, 15.0], [131.0354, 19.0], [132.270599, 11.0], [143.035004, 179.0], [161.0345, 11.0], [161.045395, 999.0], [178.963593, 14.0], [179.056, 482.0], [185.304092, 12.0], [263.077087, 17.0], [280.101501, 12.0], [307.914001, 13.0], [341.108398, 102.0], [387.109589, 19.0], [449.848602, 14.0], [512.970276, 12.0], [600.064392, 12.0], [615.52948, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 135.8933 Da; putative annotation: N/A; putative formula: C2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083706:6-mix_Neg_end:scan:1388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335403", "EXTRACTSCAN": "13864", "SCANS": "13864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0069000000-2ff5c180a36db38b9cb6"}, "peaks": [[55.469002, 10.0], [68.990097, 17.0], [77.961502, 15.0], [78.185699, 11.0], [87.922997, 15.0], [106.040703, 13.0], [112.985199, 85.0], [122.072304, 11.0], [136.028793, 11.0], [146.9384, 12.0], [198.936295, 14.0], [213.115402, 13.0], [231.969498, 12.0], [269.017395, 13.0], [277.077698, 999.0], [278.080688, 137.0], [303.013397, 68.0], [321.022888, 429.0], [322.025696, 53.0], [366.974487, 344.0], [367.977692, 67.0], [368.990112, 213.0], [369.991211, 20.0], [384.985413, 454.0], [385.987915, 93.0], [412.981415, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 612.3537 Da; putative annotation: N/A; putative formula: C34H44N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335404", "EXTRACTSCAN": "13865", "SCANS": "13865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-7900001204-6200958a95708051c370"}, "peaks": [[66.720802, 63.0], [67.1763, 65.0], [69.546898, 78.0], [70.804298, 69.0], [71.012901, 567.0], [73.028603, 85.0], [82.165001, 73.0], [85.028503, 133.0], [86.432297, 74.0], [89.023499, 548.0], [101.023499, 529.0], [111.007698, 108.0], [113.023598, 336.0], [116.166702, 85.0], [119.034103, 153.0], [129.018494, 97.0], [131.034195, 163.0], [143.033997, 80.0], [149.044907, 143.0], [153.217896, 68.0], [161.044907, 151.0], [191.055801, 107.0], [191.568497, 74.0], [254.425903, 64.0], [395.862701, 71.0], [467.301208, 164.0], [555.328003, 83.0], [629.355286, 384.0], [650.034973, 75.0], [743.384827, 119.0], [761.397217, 212.0], [775.414185, 145.0], [792.507202, 78.0], [907.458008, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 594.3433 Da; putative annotation: N/A; putative formula: C42H46N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335405", "EXTRACTSCAN": "13866", "SCANS": "13866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9710201000-4b38bfe81174b1151c42"}, "peaks": [[53.9664, 201.0], [56.369801, 239.0], [59.012901, 934.0], [61.354, 209.0], [66.264603, 198.0], [71.012901, 732.0], [73.028603, 372.0], [80.433998, 220.0], [82.915001, 193.0], [85.028603, 237.0], [85.144203, 227.0], [86.690697, 218.0], [89.023598, 569.0], [99.286301, 201.0], [101.023598, 999.0], [101.8685, 212.0], [111.007896, 376.0], [113.023499, 657.0], [127.003098, 321.0], [159.029297, 460.0], [161.0448, 687.0], [166.508301, 220.0], [209.802994, 267.0], [220.966003, 306.0], [279.136414, 252.0], [326.828705, 245.0], [467.30069, 806.0], [496.821198, 256.0], [548.505371, 208.0], [613.359985, 753.0], [722.283081, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 19.5135 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.728000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC1:scan:3330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335406", "EXTRACTSCAN": "13867", "SCANS": "13867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0101009000-91cb85aceb3cec496344"}, "peaks": [[78.958702, 33.0], [128.035995, 70.0], [146.050507, 30.0], [161.043106, 104.0], [167.054306, 21.0], [179.054596, 88.0], [257.070709, 40.0], [257.079315, 99.0], [281.095306, 103.0], [331.156006, 15.0], [334.093811, 15.0], [341.10849, 38.0], [383.1138, 217.0], [383.128693, 121.0], [410.127502, 50.0], [411.118408, 33.0], [485.1521, 45.0], [503.179413, 18.0], [540.160095, 134.0], [589.203918, 40.0], [665.221802, 999.0], [669.203125, 170.0], [684.243103, 65.0], [684.258606, 22.0], [684.298218, 22.0], [684.373413, 172.0], [684.5979, 301.0], [684.736877, 86.0], [684.793518, 237.0], [684.832275, 108.0], [684.915894, 75.0], [684.933289, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335407", "EXTRACTSCAN": "13868", "SCANS": "13868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-e6d4db6e619952d98492"}, "peaks": [[59.013, 239.0], [59.016602, 14.0], [71.012901, 136.0], [73.028801, 18.0], [83.012901, 28.0], [85.028397, 17.0], [89.023399, 267.0], [101.0233, 999.0], [101.031197, 30.0], [101.035202, 23.0], [113.023201, 70.0], [119.033699, 463.0], [119.043602, 11.0], [131.0336, 64.0], [143.0336, 23.0], [147.028397, 19.0], [149.044205, 48.0], [163.059601, 461.0], [173.548203, 28.0], [179.054199, 38.0], [191.018097, 56.0], [191.054504, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 43.982 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060139:scan:1698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335408", "EXTRACTSCAN": "13869", "SCANS": "13869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-bbfc84cfd0ba2b833282"}, "peaks": [[123.089798, 12.0], [127.093201, 158.0], [128.079102, 59.0], [131.078201, 10.0], [158.108704, 283.0], [165.080994, 11.0], [166.093903, 41.0], [167.1026, 76.0], [183.1035, 16.0], [200.072693, 19.0], [202.089706, 999.0], [203.127502, 74.0], [211.037598, 25.0], [211.937897, 13.0], [217.166504, 12.0], [219.078201, 11.0], [227.238693, 23.0], [228.298004, 18.0], [229.078796, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-2',3',4',5'-tetrachlorobiphenyl (delta mass: 113.9833 Da; putative annotation: N/A; putative formula: H-1N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.893000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060149:scan:161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335409", "EXTRACTSCAN": "13870", "SCANS": "13870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0019000000-d5da40472fac82e4ede1"}, "peaks": [[175.094803, 23.0], [257.031494, 12.0], [273.026703, 11.0], [287.804596, 45.0], [288.956696, 297.0], [289.937897, 50.0], [302.985596, 50.0], [304.904205, 999.0], [305.988312, 47.0], [307.042694, 24.0], [328.118286, 112.0], [328.823792, 603.0], [329.89801, 75.0], [345.961304, 41.0], [346.955597, 53.0], [364.795013, 10.0], [372.797302, 31.0], [373.752594, 37.0], [374.747406, 25.0], [383.9039, 16.0], [396.13681, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 308.0893 Da; putative annotation: N/A; putative formula: C15H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335410", "EXTRACTSCAN": "13871", "SCANS": "13871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7950300000-40f8d220f41a630843e4"}, "peaks": [[58.510201, 55.0], [59.012299, 230.0], [66.979797, 65.0], [71.012199, 724.0], [73.028099, 194.0], [75.988503, 68.0], [85.028099, 233.0], [89.018402, 63.0], [89.022903, 369.0], [90.8638, 84.0], [99.007103, 106.0], [99.866699, 58.0], [101.023003, 642.0], [113.023399, 341.0], [119.0336, 96.0], [127.289101, 65.0], [137.465195, 65.0], [151.002396, 80.0], [159.028305, 75.0], [159.732101, 73.0], [161.023499, 176.0], [161.044495, 593.0], [175.039993, 80.0], [186.415894, 63.0], [189.018799, 382.0], [203.033798, 92.0], [243.067093, 166.0], [261.076599, 372.0], [271.061005, 921.0], [423.129303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',4'-Dihydroxy-3'-(2-hydroxybenzyl)-6'-methoxychalcone (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:4101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335411", "EXTRACTSCAN": "13872", "SCANS": "13872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-1397000000-ac58fe8332e28f8f4a49"}, "peaks": [[50.615398, 29.0], [68.093002, 35.0], [93.033096, 185.0], [102.955498, 223.0], [112.9841, 82.0], [125.698502, 34.0], [139.039001, 38.0], [154.641296, 34.0], [165.266693, 37.0], [180.454697, 30.0], [183.099503, 32.0], [188.195496, 31.0], [192.266907, 35.0], [201.091705, 55.0], [234.912796, 41.0], [254.059601, 44.0], [267.249298, 39.0], [269.081787, 876.0], [281.082397, 312.0], [337.056305, 107.0], [375.123688, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 291.1831 Da; putative annotation: N/A; putative formula: C17H25NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335412", "EXTRACTSCAN": "13873", "SCANS": "13873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9340000000-63738a838a140872733a"}, "peaks": [[53.774601, 30.0], [54.3139, 30.0], [57.0331, 89.0], [57.398499, 31.0], [59.012501, 519.0], [59.0909, 35.0], [64.4832, 32.0], [67.325798, 37.0], [71.012299, 296.0], [72.9916, 80.0], [73.027901, 42.0], [74.228897, 34.0], [75.007202, 151.0], [79.1297, 37.0], [83.130203, 35.0], [85.028, 651.0], [87.007301, 199.0], [89.022903, 142.0], [95.012497, 161.0], [99.007202, 296.0], [103.868103, 40.0], [109.860901, 41.0], [113.022903, 482.0], [115.0019, 49.0], [117.017799, 123.0], [121.027901, 120.0], [127.0746, 40.0], [132.860901, 41.0], [175.024094, 58.0], [176.917496, 42.0], [179.104507, 45.0], [179.240204, 35.0], [201.854004, 40.0], [236.406006, 39.0], [261.226898, 38.0], [275.153107, 999.0], [290.177002, 355.0], [466.209503, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 164.0687 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335413", "EXTRACTSCAN": "13874", "SCANS": "13874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08nm-9502000000-e7ebb1ae960489cf8b27"}, "peaks": [[57.081699, 41.0], [58.0047, 45.0], [59.012402, 782.0], [61.9869, 137.0], [71.012398, 589.0], [71.593803, 38.0], [72.992104, 111.0], [73.028099, 125.0], [85.028099, 209.0], [87.007202, 75.0], [89.023003, 996.0], [92.177803, 136.0], [95.0924, 42.0], [96.958702, 353.0], [97.958397, 61.0], [98.954803, 120.0], [101.023102, 405.0], [113.022903, 114.0], [128.958405, 68.0], [131.033798, 146.0], [149.044403, 300.0], [163.060196, 191.0], [181.070694, 529.0], [182.0737, 75.0], [191.055206, 442.0], [192.058304, 225.0], [193.058197, 60.0], [231.041794, 122.0], [312.004791, 63.0], [313.087189, 52.0], [313.114502, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 176.0685 Da; putative annotation: N/A; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:8430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335414", "EXTRACTSCAN": "13875", "SCANS": "13875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3912000000-058933649a175d6808df"}, "peaks": [[56.083801, 14.0], [56.122501, 13.0], [61.556999, 14.0], [61.9869, 276.0], [63.022598, 62.0], [65.0019, 69.0], [72.991699, 71.0], [73.671799, 17.0], [75.948303, 14.0], [83.012299, 87.0], [106.038803, 15.0], [107.012497, 182.0], [109.3396, 16.0], [109.737, 21.0], [118.248001, 15.0], [123.957199, 15.0], [125.023003, 31.0], [127.437103, 16.0], [132.134003, 18.0], [140.979401, 44.0], [151.002594, 999.0], [152.006104, 43.0], [160.391602, 17.0], [169.013306, 129.0], [180.940506, 54.0], [183.029205, 75.0], [190.784698, 18.0], [191.945496, 36.0], [208.935593, 197.0], [236.990799, 17.0], [284.016113, 21.0], [306.829895, 17.0], [313.056793, 335.0], [314.060211, 54.0], [345.082611, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100904 D-(-)-Mannitol|Mannite|Cordycepic acid|Manita|Manicol|Mannidex|Osmosal|Diosmol|Isotol|Mannigen|Mannitolum|Resectisol|Manna sugar|1,2,3,4,5,6-Hexanehexol|Osmitrol (delta mass: 190.0643 Da; putative annotation: N/A; putative formula: C12H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335415", "EXTRACTSCAN": "13876", "SCANS": "13876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9717000000-cd6b3400e4dd11dda15b"}, "peaks": [[51.205002, 12.0], [59.012402, 113.0], [61.008801, 58.0], [61.987, 43.0], [69.033096, 19.0], [71.012497, 233.0], [73.028099, 42.0], [75.003098, 19.0], [75.007301, 572.0], [76.010902, 17.0], [85.009003, 24.0], [85.028099, 82.0], [87.007301, 78.0], [89.023003, 106.0], [90.054497, 13.0], [95.012604, 14.0], [97.027901, 15.0], [101.023102, 110.0], [101.152298, 20.0], [105.017998, 41.0], [112.984398, 21.0], [113.023003, 83.0], [115.019402, 41.0], [119.034103, 24.0], [131.034698, 21.0], [136.189499, 14.0], [142.905899, 15.0], [163.023499, 120.0], [163.060104, 32.0], [165.039703, 39.0], [171.046295, 20.0], [181.070999, 302.0], [182.074799, 30.0], [188.060394, 17.0], [189.056595, 130.0], [191.055695, 39.0], [191.072906, 38.0], [202.901794, 20.0], [206.071106, 20.0], [207.067505, 151.0], [369.121796, 18.0], [370.141205, 156.0], [371.136993, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 312.1214 Da; putative annotation: N/A; putative formula: C18H21N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:9899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335416", "EXTRACTSCAN": "13877", "SCANS": "13877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5910100000-4206887a1ac9dccb56d3"}, "peaks": [[52.9011, 39.0], [59.012402, 254.0], [60.3078, 35.0], [61.9869, 149.0], [71.012497, 306.0], [73.028, 49.0], [73.169296, 40.0], [75.007401, 53.0], [75.843102, 38.0], [79.836601, 44.0], [85.028, 52.0], [87.007301, 101.0], [89.023003, 353.0], [89.993301, 44.0], [99.694702, 50.0], [101.022697, 261.0], [112.984001, 109.0], [113.023102, 170.0], [119.033897, 160.0], [121.028297, 999.0], [135.044296, 210.0], [143.034698, 61.0], [146.960297, 59.0], [161.0448, 125.0], [174.954697, 87.0], [179.055298, 332.0], [182.154495, 47.0], [190.986801, 153.0], [191.055603, 57.0], [218.981903, 314.0], [221.065994, 103.0], [286.969391, 128.0], [323.098206, 126.0], [398.80899, 51.0], [433.260986, 248.0], [434.267609, 66.0], [445.131897, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 194.0571 Da; putative annotation: N/A; putative formula: C4H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:8875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335417", "EXTRACTSCAN": "13878", "SCANS": "13878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-2904000000-92309b70c6aa3d0bc870"}, "peaks": [[52.019901, 24.0], [58.024502, 22.0], [59.0131, 42.0], [59.574799, 31.0], [65.050499, 28.0], [68.273598, 24.0], [71.192101, 25.0], [83.049698, 371.0], [84.053101, 45.0], [88.764801, 26.0], [89.024101, 48.0], [116.958199, 25.0], [121.029404, 249.0], [126.916702, 35.0], [138.755493, 30.0], [147.045197, 43.0], [161.024002, 41.0], [169.014008, 66.0], [189.091904, 740.0], [190.095596, 105.0], [191.057007, 32.0], [193.050293, 838.0], [194.053802, 118.0], [205.086807, 129.0], [310.031891, 30.0], [311.128601, 999.0], [312.132599, 219.0], [393.395294, 31.0], [402.959686, 29.0], [425.899902, 30.0], [461.180511, 41.0], [526.442505, 33.0], [563.989624, 35.0], [611.217773, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid - 40.0 eV (delta mass: 168.0058 Da; putative annotation: N/A; putative formula: C7H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335418", "EXTRACTSCAN": "13879", "SCANS": "13879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vj-8900000000-49aad271bd3380ad6325"}, "peaks": [[53.8941, 43.0], [60.467602, 53.0], [67.018997, 108.0], [69.0345, 63.0], [74.535599, 54.0], [78.087799, 50.0], [78.959099, 999.0], [79.018898, 95.0], [93.369698, 60.0], [95.013901, 582.0], [96.959999, 160.0], [96.969704, 563.0], [97.029198, 64.0], [110.288597, 58.0], [111.1707, 50.0], [123.008797, 930.0], [123.151802, 58.0], [125.024498, 693.0], [129.395905, 58.0], [130.031494, 67.0], [141.019501, 93.0], [151.514008, 67.0], [157.796402, 56.0], [166.998703, 269.0], [169.014008, 597.0], [198.918304, 84.0], [297.231506, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 122.1092 Da; putative annotation: N/A; putative formula: C9H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335419", "EXTRACTSCAN": "13880", "SCANS": "13880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu0-9510100000-e9d0e7579674f1441fa4"}, "peaks": [[54.743698, 43.0], [59.013901, 999.0], [61.069801, 43.0], [62.3955, 43.0], [68.874802, 46.0], [68.995796, 533.0], [71.013802, 197.0], [73.029503, 144.0], [76.987, 48.0], [82.741501, 47.0], [85.0299, 74.0], [87.900902, 56.0], [91.457603, 108.0], [91.463501, 139.0], [94.635201, 66.0], [100.934097, 95.0], [101.024696, 117.0], [104.862099, 59.0], [112.985603, 234.0], [139.112793, 219.0], [163.501801, 62.0], [170.703201, 59.0], [170.927505, 61.0], [181.122101, 115.0], [183.102707, 640.0], [237.098602, 81.0], [254.1689, 99.0], [255.159607, 138.0], [269.174896, 93.0], [333.48349, 67.0], [445.208313, 101.0], [463.218109, 386.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 234.1465 Da; putative annotation: N/A; putative formula: C11H22O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F3_Cucumber:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335420", "EXTRACTSCAN": "13881", "SCANS": "13881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9532000000-57cc56adee8d2bef61b4"}, "peaks": [[55.018002, 58.0], [57.033501, 50.0], [59.013302, 388.0], [69.033501, 10.0], [71.013199, 562.0], [72.9925, 18.0], [73.025002, 15.0], [73.028801, 361.0], [75.0084, 21.0], [78.958702, 138.0], [83.013603, 113.0], [85.028999, 287.0], [87.008301, 14.0], [89.0243, 102.0], [91.958298, 11.0], [94.107201, 11.0], [95.013397, 18.0], [97.029404, 14.0], [99.008598, 140.0], [101.024498, 636.0], [101.031097, 22.0], [102.948799, 15.0], [111.0084, 15.0], [112.985901, 17.0], [113.024803, 269.0], [118.905602, 10.0], [125.0243, 23.0], [129.020004, 13.0], [131.035202, 13.0], [143.035202, 16.0], [146.939499, 14.0], [152.996994, 66.0], [153.019897, 39.0], [154.973907, 12.0], [159.029999, 65.0], [161.025101, 12.0], [161.046295, 214.0], [168.043594, 17.0], [175.097397, 48.0], [197.081207, 14.0], [233.066696, 18.0], [263.149292, 999.0], [363.791901, 11.0], [395.193787, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 321.1577 Da; putative annotation: N/A; putative formula: C17H23NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A1:scan:1097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335421", "EXTRACTSCAN": "13882", "SCANS": "13882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-8912300000-473760a5a057824fa76d"}, "peaks": [[58.224701, 151.0], [59.013199, 608.0], [71.013397, 858.0], [73.029099, 401.0], [83.013603, 188.0], [85.029297, 323.0], [89.024399, 258.0], [99.008598, 196.0], [101.024498, 999.0], [103.040199, 173.0], [103.1334, 175.0], [113.024002, 366.0], [139.324997, 169.0], [161.046097, 762.0], [163.061707, 531.0], [205.072006, 328.0], [226.659698, 180.0], [288.616394, 166.0], [313.166107, 772.0], [313.670197, 173.0], [444.130005, 193.0], [452.827911, 215.0], [459.2258, 866.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 162.0253 Da; putative annotation: N/A; putative formula: C8H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S3:scan:2562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335422", "EXTRACTSCAN": "13883", "SCANS": "13883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-e4ca2e23a40f7219b1cc"}, "peaks": [[61.9869, 21.0], [85.028, 77.0], [134.036102, 209.0], [147.028793, 14.0], [149.059692, 138.0], [178.026199, 78.0], [191.019104, 65.0], [192.958099, 16.0], [193.049896, 999.0], [193.131607, 17.0], [194.053299, 23.0], [209.029694, 153.0], [355.064209, 13.0], [355.105988, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 196.0741 Da; putative annotation: N/A; putative formula: C3H12N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep3:scan:873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335423", "EXTRACTSCAN": "13884", "SCANS": "13884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9300000000-520f29ea6d59a987b055"}, "peaks": [[56.57, 21.0], [56.9543, 22.0], [58.004902, 27.0], [59.009602, 44.0], [59.012402, 999.0], [65.917702, 27.0], [69.984001, 79.0], [71.012398, 551.0], [71.966103, 24.0], [73.027802, 46.0], [80.963898, 31.0], [83.048599, 36.0], [85.028, 50.0], [89.023003, 960.0], [89.027603, 17.0], [89.028603, 31.0], [92.4049, 21.0], [94.089203, 23.0], [95.030602, 25.0], [97.297302, 65.0], [99.007103, 25.0], [101.023003, 178.0], [103.038803, 103.0], [112.984398, 32.0], [119.033997, 139.0], [119.041298, 23.0], [120.554901, 23.0], [127.039101, 83.0], [145.049301, 142.0], [146.959396, 27.0], [163.060196, 324.0], [170.862503, 22.0], [174.955505, 74.0], [178.947601, 52.0], [178.9944, 28.0], [209.066193, 33.0], [263.038086, 78.0], [269.204895, 22.0], [279.446198, 25.0], [286.156006, 28.0], [355.595093, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 328.0111 Da; putative annotation: N/A; putative formula: C10H16O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335424", "EXTRACTSCAN": "13885", "SCANS": "13885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-8789200000-2174e6a1bc6e6b80602e"}, "peaks": [[59.012501, 564.0], [61.9869, 184.0], [71.012398, 47.0], [75.007301, 40.0], [78.957703, 51.0], [83.049103, 27.0], [84.989502, 50.0], [89.022903, 191.0], [91.020599, 432.0], [101.023102, 137.0], [103.002502, 109.0], [103.038696, 126.0], [113.023399, 39.0], [115.038803, 52.0], [119.0336, 46.0], [141.054001, 157.0], [152.994995, 199.0], [155.070496, 29.0], [165.040497, 197.0], [179.055695, 292.0], [213.397202, 28.0], [223.028503, 44.0], [242.175995, 27.0], [255.233398, 155.0], [279.234497, 90.0], [281.246796, 189.0], [282.252899, 91.0], [283.242706, 29.0], [283.247314, 33.0], [283.265289, 815.0], [284.267395, 123.0], [303.2323, 110.0], [325.184113, 29.0], [326.187714, 28.0], [327.2323, 37.0], [331.264008, 148.0], [341.108612, 999.0], [363.091309, 146.0], [386.293091, 182.0], [419.256805, 155.0], [420.260101, 46.0], [423.114288, 26.0], [437.266388, 142.0], [445.093109, 131.0], [485.008911, 26.0], [521.285095, 57.0], [527.096313, 36.0], [608.59729, 27.0], [669.397522, 32.0], [669.463074, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 343.8511 Da; putative annotation: N/A; putative formula: N4O10S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:2893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335425", "EXTRACTSCAN": "13886", "SCANS": "13886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4449020000-96ee0f66ed83b66b90bd"}, "peaks": [[53.8419, 17.0], [59.011002, 25.0], [59.012501, 433.0], [59.014, 23.0], [61.9869, 36.0], [66.052299, 206.0], [71.012398, 29.0], [84.989502, 17.0], [89.022903, 219.0], [89.041298, 22.0], [96.920502, 33.0], [101.023102, 67.0], [113.022797, 60.0], [115.038803, 87.0], [116.971001, 36.0], [118.9683, 101.0], [119.033798, 128.0], [121.028198, 201.0], [141.015396, 22.0], [143.034103, 30.0], [152.9944, 67.0], [161.044006, 32.0], [171.101898, 25.0], [179.055801, 220.0], [180.058807, 91.0], [221.1185, 104.0], [253.217407, 88.0], [255.233994, 130.0], [279.2323, 66.0], [280.235291, 18.0], [281.248199, 183.0], [282.252899, 21.0], [283.263, 256.0], [284.267395, 176.0], [299.200989, 79.0], [303.2323, 21.0], [312.410797, 17.0], [341.108612, 999.0], [342.111786, 905.0], [342.225586, 33.0], [343.113495, 196.0], [405.223114, 102.0], [429.327698, 17.0], [480.306885, 27.0], [593.12677, 34.0], [594.122681, 283.0], [595.119019, 305.0], [632.483582, 78.0], [634.411682, 18.0], [667.487793, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 225.0808 Da; putative annotation: N/A; putative formula: C7H11N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:5087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335426", "EXTRACTSCAN": "13887", "SCANS": "13887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9600000000-01ec9c812ba6aa7635b8"}, "peaks": [[44.9953, 28.0], [59.011902, 126.0], [61.986, 999.0], [69.032402, 10.0], [71.011597, 152.0], [72.0158, 15.0], [73.0271, 271.0], [74.030998, 16.0], [81.031998, 28.0], [83.011101, 36.0], [87.005699, 17.0], [89.022903, 395.0], [90.0242, 33.0], [91.025703, 28.0], [97.027802, 242.0], [98.0299, 20.0], [101.021797, 455.0], [102.025703, 51.0], [103.028999, 29.0], [104.0299, 17.0], [113.021698, 124.0], [115.037201, 57.0], [119.0326, 107.0], [120.034401, 15.0], [121.0373, 13.0], [125.0215, 27.0], [131.033493, 20.0], [143.033707, 97.0], [144.033798, 11.0], [149.043793, 19.0], [161.044296, 335.0], [162.046402, 24.0], [163.044403, 20.0], [164.050903, 20.0], [179.054794, 178.0], [180.058502, 15.0], [181.057495, 30.0], [182.059204, 17.0], [221.064407, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70RZM_BESC-847-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run476:scan:5151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335427", "EXTRACTSCAN": "13888", "SCANS": "13888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4509000000-5c87eec93fe19bafc629"}, "peaks": [[59.013199, 109.0], [71.013397, 87.0], [72.992599, 11.0], [83.013496, 12.0], [85.029297, 10.0], [87.0084, 21.0], [88.011902, 50.0], [89.0242, 204.0], [100.040298, 113.0], [101.024399, 114.0], [112.040398, 40.0], [113.024399, 55.0], [119.034897, 156.0], [128.035095, 13.0], [142.051407, 10.0], [143.034897, 21.0], [161.045502, 28.0], [179.056198, 94.0], [202.072296, 89.0], [382.13559, 999.0], [442.156097, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epinephrine (delta mass: 153.044 Da; putative annotation: N/A; putative formula: C8H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335428", "EXTRACTSCAN": "13889", "SCANS": "13889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0910000000-bff534922e69b7c0290b"}, "peaks": [[58.028198, 21.0], [61.352901, 13.0], [71.154602, 11.0], [72.007599, 14.0], [80.963997, 23.0], [90.797897, 12.0], [125.071602, 44.0], [127.050301, 140.0], [128.033798, 462.0], [143.0811, 26.0], [147.044907, 89.0], [151.024704, 13.0], [164.071701, 999.0], [164.085693, 21.0], [169.059998, 13.0], [170.045502, 79.0], [194.623001, 12.0], [202.592606, 11.0], [231.114807, 51.0], [249.124603, 19.0], [257.09259, 85.0], [265.05011, 18.0], [267.075195, 20.0], [275.104889, 171.0], [317.115814, 27.0], [335.12619, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 132.0784 Da; putative annotation: N/A; putative formula: C6H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_102LM_SKWA-24-3-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run147:scan:3894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335429", "EXTRACTSCAN": "13890", "SCANS": "13890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3409000000-da3eb021f67b5d40a7fa"}, "peaks": [[51.001701, 24.0], [51.318001, 21.0], [54.1409, 22.0], [56.5145, 25.0], [57.819599, 22.0], [59.013302, 63.0], [71.013298, 137.0], [73.0289, 42.0], [79.970596, 23.0], [85.029099, 48.0], [89.024101, 211.0], [101.0243, 129.0], [113.024498, 95.0], [119.034897, 127.0], [143.034698, 35.0], [149.081894, 206.0], [161.045502, 73.0], [179.056702, 62.0], [183.0121, 71.0], [311.134186, 662.0], [311.168793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 280.1697 Da; putative annotation: N/A; putative formula: C15H25N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335430", "EXTRACTSCAN": "13891", "SCANS": "13891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9400100000-65b6af5aaf0f73591e7f"}, "peaks": [[59.014198, 999.0], [71.014198, 531.0], [73.030403, 271.0], [80.260696, 205.0], [88.018097, 189.0], [89.024597, 477.0], [101.025002, 456.0], [119.037003, 188.0], [124.455101, 215.0], [149.786194, 212.0], [161.045593, 254.0], [415.118988, 241.0], [459.22879, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 386.3549 Da; putative annotation: N/A; putative formula: C27H46O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC5_3:scan:1061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335431", "EXTRACTSCAN": "13892", "SCANS": "13892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-9000350000-031509d6edc9ffd2c2a1"}, "peaks": [[55.0186, 52.0], [57.034302, 55.0], [59.013699, 330.0], [64.053802, 20.0], [64.379204, 45.0], [64.469704, 18.0], [67.018799, 19.0], [68.998299, 25.0], [71.013901, 306.0], [71.433098, 18.0], [72.993202, 55.0], [73.714104, 21.0], [75.008904, 147.0], [81.035103, 44.0], [83.014, 23.0], [83.867302, 18.0], [85.029999, 183.0], [85.277199, 22.0], [87.0093, 130.0], [91.976601, 39.0], [95.014801, 37.0], [99.009903, 90.0], [113.025803, 69.0], [122.038597, 34.0], [248.781799, 23.0], [260.070099, 19.0], [361.347687, 74.0], [403.35849, 634.0], [579.297913, 46.0], [579.390686, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-Phe (delta mass: 30.0113 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_C10:scan:834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335432", "EXTRACTSCAN": "13893", "SCANS": "13893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1941000000-24712006c010734f43ce"}, "peaks": [[68.995499, 34.0], [72.0093, 59.0], [73.040802, 59.0], [87.056396, 32.0], [91.055298, 16.0], [97.040703, 44.0], [99.056198, 26.0], [111.056297, 30.0], [112.985397, 29.0], [118.066399, 69.0], [126.067497, 132.0], [127.051399, 142.0], [144.078094, 999.0], [147.045502, 218.0], [157.061798, 15.0], [164.072098, 566.0], [177.1035, 38.0], [248.140305, 45.0], [278.11499, 10.0], [292.130707, 983.0], [304.131104, 27.0], [322.102814, 13.0], [322.141388, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 324.0727 Da; putative annotation: N/A; putative formula: C13H26O-1P2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:5589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335433", "EXTRACTSCAN": "13894", "SCANS": "13894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9310020000-591cf8aed32e433b781b"}, "peaks": [[58.005402, 19.0], [59.013199, 119.0], [71.013397, 230.0], [72.992699, 40.0], [73.029297, 11.0], [78.958603, 999.0], [83.013496, 13.0], [85.029198, 53.0], [87.0084, 66.0], [89.0242, 200.0], [95.013603, 23.0], [96.969398, 48.0], [101.024399, 135.0], [113.024399, 74.0], [119.034798, 55.0], [119.985603, 40.0], [131.035004, 11.0], [135.0448, 20.0], [143.034195, 22.0], [161.045593, 52.0], [161.995697, 19.0], [179.032593, 10.0], [179.056, 225.0], [221.066406, 89.0], [222.016098, 12.0], [240.027893, 32.0], [282.037994, 121.0], [300.045013, 16.0], [323.093811, 18.0], [341.108887, 15.0], [503.121613, 462.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 374.3034 Da; putative annotation: N/A; putative formula: C21H42O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ar.el._2-B,1_01_16842:scan:954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335434", "EXTRACTSCAN": "13895", "SCANS": "13895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kg-0149000000-a6505904fcaea9d75c79"}, "peaks": [[63.736301, 44.0], [101.028999, 47.0], [115.002998, 49.0], [137.0289, 191.0], [138.029007, 56.0], [155.033997, 166.0], [173.041702, 44.0], [197.173904, 42.0], [206.046097, 49.0], [214.073105, 47.0], [214.6008, 51.0], [217.052307, 65.0], [229.146103, 54.0], [235.081894, 50.0], [241.088898, 64.0], [243.062103, 44.0], [251.069702, 62.0], [253.150406, 44.0], [259.126312, 52.0], [262.977203, 62.0], [266.056, 49.0], [267.071503, 102.0], [282.093994, 307.0], [283.091705, 45.0], [288.070404, 41.0], [294.049805, 53.0], [297.113586, 620.0], [298.111206, 42.0], [299.1026, 58.0], [300.063904, 69.0], [308.0672, 75.0], [311.049896, 99.0], [315.085693, 152.0], [316.090393, 133.0], [318.089905, 41.0], [323.110596, 51.0], [325.962006, 41.0], [326.082397, 365.0], [335.103302, 212.0], [336.095215, 72.0], [341.099915, 999.0], [342.099213, 144.0], [352.116394, 41.0], [353.099487, 136.0], [367.080109, 891.0], [368.092407, 88.0], [377.102509, 41.0], [387.176086, 42.0], [435.293488, 59.0], [495.190704, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 195.1628 Da; putative annotation: N/A; putative formula: C12H21NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:2237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335435", "EXTRACTSCAN": "13896", "SCANS": "13896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9625000000-ef32516f0ccb30ae879f"}, "peaks": [[54.537498, 21.0], [55.0182, 29.0], [56.630901, 20.0], [56.793499, 20.0], [59.013302, 428.0], [71.011597, 38.0], [71.013397, 460.0], [73.029099, 125.0], [83.007301, 26.0], [83.013603, 39.0], [85.029297, 117.0], [85.961098, 21.0], [89.0243, 279.0], [92.038803, 151.0], [92.435097, 23.0], [99.008797, 35.0], [101.024399, 511.0], [113.024498, 243.0], [119.034897, 138.0], [121.4953, 23.0], [143.034698, 30.0], [159.0298, 63.0], [161.045593, 251.0], [171.349304, 25.0], [190.409103, 24.0], [212.165894, 354.0], [219.304901, 25.0], [225.275299, 24.0], [242.383194, 26.0], [270.949188, 22.0], [277.891296, 25.0], [353.688385, 23.0], [374.218689, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 86.0366 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:4464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335436", "EXTRACTSCAN": "13897", "SCANS": "13897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5900000000-22de821a81f4fd1a744f"}, "peaks": [[57.033298, 35.0], [59.012501, 187.0], [67.017403, 11.0], [71.012497, 127.0], [72.991699, 32.0], [73.028099, 22.0], [75.007301, 77.0], [85.028099, 266.0], [85.033203, 14.0], [87.007401, 71.0], [89.022903, 45.0], [95.012604, 65.0], [97.028198, 58.0], [99.007301, 121.0], [103.002197, 32.0], [113.023102, 220.0], [113.030998, 10.0], [115.002403, 39.0], [117.018204, 39.0], [129.018204, 28.0], [134.035995, 11.0], [135.044006, 26.0], [137.059601, 156.0], [151.075394, 11.0], [157.013397, 12.0], [164.046906, 44.0], [175.024506, 39.0], [178.062698, 226.0], [191.070007, 17.0], [193.050507, 56.0], [193.086304, 999.0], [269.140503, 13.0], [289.124207, 26.0], [369.077698, 12.0], [369.118713, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 244.2037 Da; putative annotation: N/A; putative formula: C14H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:7386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335437", "EXTRACTSCAN": "13898", "SCANS": "13898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dr-9210300000-031e778584bd8e59fb16"}, "peaks": [[55.0173, 16.0], [55.739799, 14.0], [57.033199, 142.0], [59.012402, 332.0], [61.054699, 16.0], [63.743099, 14.0], [70.221901, 15.0], [70.593903, 15.0], [71.012398, 468.0], [72.9916, 136.0], [73.028099, 24.0], [75.007301, 653.0], [75.310097, 17.0], [83.012199, 21.0], [85.022797, 24.0], [85.028, 577.0], [85.033401, 17.0], [85.064598, 23.0], [85.562698, 15.0], [87.007301, 202.0], [89.022797, 109.0], [89.942802, 16.0], [91.486298, 17.0], [95.012497, 32.0], [99.007401, 93.0], [103.002296, 20.0], [113.023003, 446.0], [115.002296, 24.0], [117.017899, 41.0], [122.515999, 24.0], [129.017807, 44.0], [130.207993, 18.0], [141.127197, 44.0], [157.013, 30.0], [157.168503, 16.0], [175.0242, 31.0], [197.190598, 59.0], [205.991302, 19.0], [225.185104, 115.0], [227.160507, 17.0], [243.196304, 459.0], [301.198486, 25.0], [401.216797, 23.0], [419.227814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platanionoside C (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335438", "EXTRACTSCAN": "13899", "SCANS": "13899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6920060000-1449b0be7811fe0df862"}, "peaks": [[58.004799, 26.0], [59.012402, 67.0], [67.841202, 25.0], [71.012497, 232.0], [73.028099, 66.0], [85.028198, 46.0], [87.007599, 30.0], [89.023201, 303.0], [96.603699, 23.0], [99.0075, 95.0], [101.023102, 225.0], [101.591499, 21.0], [111.844597, 26.0], [113.0233, 110.0], [115.038399, 27.0], [116.927002, 29.0], [119.033501, 34.0], [123.080597, 91.0], [125.023201, 54.0], [131.033707, 71.0], [137.097, 36.0], [139.003204, 23.0], [143.034195, 32.0], [149.0448, 74.0], [161.044693, 100.0], [163.111893, 88.0], [167.557404, 25.0], [179.054794, 34.0], [189.128006, 174.0], [191.054703, 30.0], [207.138306, 183.0], [225.149307, 32.0], [233.066406, 72.0], [235.059799, 26.0], [293.088287, 48.0], [336.516205, 28.0], [519.244812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE10 (delta mass: 27.0224 Da; putative annotation: N/A; putative formula: HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335439", "EXTRACTSCAN": "13900", "SCANS": "13900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-9ccdb652584602872933"}, "peaks": [[125.058502, 316.0], [125.096298, 101.0], [126.066902, 25.0], [126.100098, 76.0], [131.036499, 52.0], [131.044601, 78.0], [132.047104, 260.0], [144.045502, 95.0], [145.022903, 27.0], [147.026993, 110.0], [160.041397, 999.0], [169.048294, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 244.0937 Da; putative annotation: N/A; putative formula: C15H18O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "680.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335440", "EXTRACTSCAN": "13901", "SCANS": "13901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0114900000-7d16a09b1e95033ca36d"}, "peaks": [[119.052002, 104.0], [145.029999, 39.0], [206.048096, 39.0], [290.184814, 111.0], [316.165985, 512.0], [322.220612, 39.0], [356.147308, 10.0], [431.172211, 17.0], [436.225494, 999.0], [437.226715, 143.0], [578.316589, 52.0], [580.270813, 13.0], [680.301819, 71.0], [680.344116, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 43.0312 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D7_NEG:scan:1176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335441", "EXTRACTSCAN": "13902", "SCANS": "13902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005c-5900000000-99f4d4496b2d5f0c25dd"}, "peaks": [[52.1082, 163.0], [52.626999, 181.0], [54.680801, 191.0], [55.388302, 141.0], [55.497601, 142.0], [57.714699, 146.0], [58.242901, 140.0], [63.729301, 153.0], [65.073799, 153.0], [72.550102, 158.0], [88.129898, 164.0], [88.639801, 154.0], [92.049599, 611.0], [131.772202, 171.0], [134.060196, 999.0], [135.029907, 503.0], [142.049805, 577.0], [143.468903, 173.0], [156.667999, 185.0], [160.025299, 184.0], [174.220901, 149.0], [178.035599, 687.0], [178.049805, 548.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzophenone-2 (delta mass: 74.0363 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335442", "EXTRACTSCAN": "13903", "SCANS": "13903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-0940000000-97933924698aeae640fe"}, "peaks": [[50.913502, 12.0], [57.473801, 13.0], [71.012703, 14.0], [78.819199, 13.0], [81.033096, 13.0], [89.0382, 35.0], [91.800301, 51.0], [105.033096, 85.0], [108.020203, 57.0], [109.0205, 34.0], [109.028099, 852.0], [109.999603, 43.0], [121.028297, 26.0], [121.486397, 17.0], [121.6791, 17.0], [123.0075, 20.0], [133.028198, 218.0], [136.015305, 119.0], [137.023102, 37.0], [138.642502, 15.0], [143.308502, 14.0], [145.028305, 44.0], [147.043594, 20.0], [149.0233, 39.0], [159.044403, 17.0], [173.059601, 47.0], [175.039505, 50.0], [177.006104, 11.0], [177.018204, 999.0], [183.044495, 71.0], [199.039703, 21.0], [201.055893, 40.0], [209.044907, 302.0], [215.071594, 20.0], [217.049194, 68.0], [222.092499, 16.0], [227.034302, 132.0], [245.044998, 713.0], [245.124802, 15.0], [300.651703, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 188.158 Da; putative annotation: N/A; putative formula: C14H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335443", "EXTRACTSCAN": "13904", "SCANS": "13904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0913000000-b9febd1b8c91ac226d66"}, "peaks": [[59.014099, 10.0], [85.029701, 23.0], [119.050903, 45.0], [120.0541, 27.0], [121.0299, 12.0], [122.037804, 30.0], [136.017303, 275.0], [151.040802, 999.0], [151.072693, 18.0], [162.033493, 11.0], [163.040695, 92.0], [164.044205, 44.0], [165.045807, 64.0], [175.076904, 17.0], [177.0569, 10.0], [179.108307, 35.0], [209.067505, 25.0], [210.071198, 17.0], [211.072495, 44.0], [224.861893, 13.0], [245.155807, 63.0], [268.851196, 11.0], [271.134888, 21.0], [289.146606, 21.0], [295.207214, 10.0], [311.202911, 46.0], [313.218903, 80.0], [339.197693, 104.0], [342.112, 81.0], [357.135406, 113.0], [357.208008, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 218.1691 Da; putative annotation: N/A; putative formula: C15H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335444", "EXTRACTSCAN": "13905", "SCANS": "13905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9601000000-8bd67cee48cfb61e09e9"}, "peaks": [[59.014198, 999.0], [71.014297, 759.0], [73.030197, 165.0], [77.925003, 206.0], [85.029701, 217.0], [89.025497, 298.0], [101.024498, 726.0], [113.025398, 515.0], [160.158798, 177.0], [161.044296, 232.0], [188.343201, 169.0], [244.481995, 177.0], [337.209595, 164.0], [397.12149, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 303.2367 Da; putative annotation: N/A; putative formula: C15H35N3O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335445", "EXTRACTSCAN": "13906", "SCANS": "13906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6904000000-d5f7e22cd3d6c1257326"}, "peaks": [[71.012299, 386.0], [71.048698, 40.0], [72.015701, 48.0], [82.028297, 48.0], [82.952698, 327.0], [83.048798, 89.0], [85.028, 72.0], [85.0644, 171.0], [87.007202, 388.0], [88.010498, 38.0], [89.022903, 732.0], [90.026299, 101.0], [91.053802, 165.0], [95.048599, 44.0], [98.035797, 56.0], [99.043602, 198.0], [100.047096, 46.0], [101.022903, 387.0], [102.0261, 69.0], [107.048599, 48.0], [109.0644, 999.0], [113.023003, 240.0], [113.059303, 184.0], [114.026398, 50.0], [114.062401, 63.0], [119.0336, 331.0], [119.084999, 38.0], [120.037102, 61.0], [123.080101, 265.0], [125.023102, 62.0], [127.075104, 42.0], [131.033798, 46.0], [139.0392, 38.0], [141.090805, 347.0], [143.0336, 116.0], [150.055099, 111.0], [152.046494, 51.0], [153.054398, 124.0], [161.045197, 65.0], [179.055099, 274.0], [180.058105, 64.0], [234.113205, 55.0], [341.108887, 987.0], [342.112488, 881.0], [362.197113, 50.0], [376.213501, 53.0], [474.250793, 125.0], [486.15329, 78.0], [500.170593, 60.0], [530.275696, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 43.9747 Da; putative annotation: N/A; putative formula: CS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_88:scan:772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335446", "EXTRACTSCAN": "13907", "SCANS": "13907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0169000000-7aabd203c19883ffd747"}, "peaks": [[146.862198, 23.0], [149.072403, 20.0], [158.069, 30.0], [163.211197, 12.0], [165.442795, 13.0], [177.166702, 20.0], [179.169495, 32.0], [180.081406, 24.0], [185.087997, 16.0], [188.204895, 11.0], [189.012207, 34.0], [192.9142, 47.0], [195.149094, 25.0], [196.265701, 20.0], [206.539703, 10.0], [207.169601, 36.0], [209.196701, 75.0], [210.823303, 17.0], [225.097794, 47.0], [232.406204, 20.0], [233.281799, 52.0], [234.996994, 11.0], [238.029007, 19.0], [239.033295, 15.0], [240.927002, 15.0], [250.193695, 13.0], [251.099197, 176.0], [255.014694, 30.0], [259.083191, 18.0], [260.510895, 24.0], [267.117493, 10.0], [269.159607, 184.0], [272.455414, 14.0], [276.168915, 34.0], [277.027496, 49.0], [281.159607, 36.0], [285.200012, 83.0], [293.939209, 64.0], [295.178589, 470.0], [297.278503, 24.0], [311.082611, 35.0], [312.1073, 96.0], [313.152008, 805.0], [314.115692, 11.0], [315.114685, 13.0], [320.951904, 79.0], [326.910309, 13.0], [334.580688, 21.0], [338.181396, 171.0], [339.025696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 59.9422 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_93RM_GW-7986-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run725:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335447", "EXTRACTSCAN": "13908", "SCANS": "13908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-1903170000-84682a38d2dfcab2e4f2"}, "peaks": [[59.013199, 89.0], [81.034203, 14.0], [83.049896, 199.0], [93.034401, 19.0], [109.029503, 133.0], [111.045097, 136.0], [121.029503, 999.0], [123.045197, 154.0], [137.024399, 230.0], [155.035004, 256.0], [265.071899, 10.0], [322.011902, 58.0], [323.019409, 86.0], [350.006714, 183.0], [351.014587, 350.0], [405.118988, 146.0], [413.067902, 12.0], [421.112701, 11.0], [451.046204, 12.0], [469.056885, 53.0], [527.155579, 765.0], [586.454102, 29.0], [587.098328, 791.0], [587.458313, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kanokoside D (delta mass: 72.0216 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-ACR24c:scan:6568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335448", "EXTRACTSCAN": "13909", "SCANS": "13909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300000000-ea6470f454f901c33827"}, "peaks": [[51.886799, 12.0], [59.012199, 999.0], [65.604202, 15.0], [71.0121, 336.0], [73.027802, 226.0], [83.012199, 78.0], [85.027901, 40.0], [86.060303, 18.0], [89.022697, 116.0], [92.188004, 25.0], [92.193001, 32.0], [96.958504, 18.0], [101.022797, 333.0], [112.829201, 17.0], [113.022598, 111.0], [115.2687, 17.0], [119.033501, 69.0], [131.033493, 47.0], [143.033401, 35.0], [149.044296, 28.0], [161.044495, 75.0], [179.054703, 18.0], [179.532303, 18.0], [209.028793, 26.0], [243.027893, 19.0], [312.069794, 19.0], [316.377594, 18.0], [449.248901, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 98.0368 Da; putative annotation: Levulinic acid - 30.0 eV; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:1635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335449", "EXTRACTSCAN": "13910", "SCANS": "13910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-8890000000-d512d9080be84a2be994"}, "peaks": [[63.761902, 92.0], [66.507004, 90.0], [69.033203, 149.0], [70.462502, 193.0], [70.465897, 114.0], [71.012199, 133.0], [73.039398, 106.0], [75.147202, 95.0], [78.817703, 81.0], [96.7789, 123.0], [97.028198, 441.0], [98.023102, 153.0], [121.064499, 178.0], [133.064804, 144.0], [149.059494, 423.0], [150.055206, 106.0], [155.514206, 96.0], [160.6147, 92.0], [161.059601, 367.0], [177.054596, 130.0], [179.070602, 174.0], [198.785706, 102.0], [205.049896, 250.0], [209.019897, 114.0], [211.423706, 115.0], [223.060806, 999.0], [267.051514, 262.0], [267.094086, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 648.2114 Da; putative annotation: Maltotetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335450", "EXTRACTSCAN": "13911", "SCANS": "13911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0902020100-9934ac8f36c92bd33c0c"}, "peaks": [[101.021103, 92.0], [101.022003, 170.0], [101.023003, 238.0], [101.023903, 202.0], [101.024902, 121.0], [161.038101, 94.0], [161.039993, 336.0], [161.042007, 664.0], [161.0439, 999.0], [161.045807, 944.0], [161.047806, 592.0], [161.049698, 268.0], [161.051697, 71.0], [179.050293, 152.0], [179.052597, 284.0], [179.054901, 404.0], [179.057098, 350.0], [179.059402, 211.0], [179.061707, 83.0], [221.064102, 117.0], [221.0672, 141.0], [221.070297, 104.0], [263.079498, 70.0], [281.086792, 100.0], [281.091309, 87.0], [341.09729, 125.0], [341.103302, 215.0], [341.109314, 280.0], [341.115295, 215.0], [341.121185, 124.0], [383.105408, 137.0], [383.112488, 237.0], [383.119598, 309.0], [383.126709, 240.0], [383.133789, 139.0], [425.121307, 96.0], [425.129608, 132.0], [425.137909, 112.0], [503.165985, 80.0], [545.148926, 200.0], [545.161011, 348.0], [545.173096, 455.0], [545.18512, 351.0], [545.197205, 202.0], [587.176819, 80.0], [707.184326, 74.0], [707.202087, 153.0], [707.219971, 236.0], [707.237793, 230.0], [707.255615, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 762.4567 Da; putative annotation: Saikosaponin B2; putative formula: C42H66O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096994_n:scan:1732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335451", "EXTRACTSCAN": "13912", "SCANS": "13912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z0-9600000000-f00b1cb1610b06afdf61"}, "peaks": [[52.699699, 57.0], [52.803299, 65.0], [57.0331, 126.0], [59.010101, 73.0], [59.012402, 999.0], [60.8517, 59.0], [71.012299, 839.0], [73.028, 323.0], [75.007202, 506.0], [84.039398, 60.0], [85.028198, 908.0], [87.007301, 365.0], [87.043503, 108.0], [89.022903, 434.0], [95.012703, 79.0], [97.309097, 70.0], [99.007301, 478.0], [101.022797, 288.0], [101.223701, 71.0], [103.038498, 140.0], [113.023003, 959.0], [115.038902, 497.0], [119.033302, 120.0], [131.0336, 867.0], [139.002502, 117.0], [143.033493, 534.0], [151.070999, 77.0], [163.060303, 223.0], [170.420105, 77.0], [205.071396, 388.0], [209.080902, 95.0], [254.690201, 79.0], [523.036926, 83.0], [769.851929, 96.0], [911.500305, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 162.0533 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep3:scan:166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335452", "EXTRACTSCAN": "13913", "SCANS": "13913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06to-8941000000-ddfc4c4a79506042856a"}, "peaks": [[59.013302, 352.0], [69.675903, 85.0], [71.013496, 306.0], [72.992798, 305.0], [73.029198, 145.0], [75.008598, 148.0], [78.9188, 507.0], [80.916702, 371.0], [80.964897, 41.0], [85.029503, 314.0], [87.008797, 305.0], [89.024399, 294.0], [92.928101, 89.0], [94.925201, 215.0], [96.960297, 449.0], [99.009003, 65.0], [101.024498, 360.0], [103.003899, 294.0], [113.024597, 865.0], [113.035797, 79.0], [127.040298, 114.0], [129.019501, 163.0], [131.035202, 147.0], [143.035095, 64.0], [145.050797, 66.0], [154.9189, 69.0], [161.045898, 103.0], [171.077896, 78.0], [175.025101, 168.0], [176.901001, 161.0], [178.897705, 100.0], [179.056198, 262.0], [193.035507, 999.0], [193.071793, 110.0], [234.859406, 115.0], [235.046295, 308.0], [236.8564, 393.0], [238.853394, 149.0], [243.098801, 78.0], [257.033997, 102.0], [260.87381, 144.0], [260.885315, 56.0], [277.057495, 229.0], [286.872894, 40.0], [294.815308, 88.0], [295.067413, 245.0], [296.8125, 114.0], [317.136292, 123.0], [355.089203, 565.0], [355.124603, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 128.0835 Da; putative annotation: 3-Hydroxy-3,4-dimethylpentanoic acid; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335453", "EXTRACTSCAN": "13914", "SCANS": "13914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-2920200000-4fb80bf5307fa8e002c5"}, "peaks": [[59.021301, 348.0], [71.012001, 89.0], [71.020302, 27.0], [89.022003, 99.0], [99.083603, 42.0], [101.028198, 106.0], [113.022003, 101.0], [119.031898, 161.0], [131.035599, 157.0], [145.086197, 999.0], [149.049194, 26.0], [161.040497, 94.0], [161.049393, 40.0], [179.054199, 127.0], [191.054596, 175.0], [221.065308, 407.0], [277.122314, 70.0], [469.162903, 137.0], [469.184601, 342.0], [469.208588, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 146.0583 Da; putative annotation: 6-DEOXY-L-GALACTOSE; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335454", "EXTRACTSCAN": "13915", "SCANS": "13915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-8962000000-db7b6dd8cd87ef6d33ab"}, "peaks": [[51.178398, 76.0], [54.148399, 83.0], [56.378502, 79.0], [57.4091, 75.0], [57.8237, 84.0], [59.012699, 277.0], [59.765099, 91.0], [71.012604, 388.0], [72.991898, 600.0], [73.781097, 81.0], [77.802299, 72.0], [81.075104, 86.0], [85.028397, 514.0], [86.240501, 89.0], [87.007599, 98.0], [89.0233, 151.0], [96.780998, 82.0], [99.043999, 134.0], [101.023399, 241.0], [102.947601, 107.0], [113.023499, 999.0], [115.002899, 105.0], [124.019501, 81.0], [124.110497, 106.0], [127.039398, 155.0], [129.018402, 102.0], [133.013306, 92.0], [133.050598, 109.0], [137.462296, 78.0], [139.626007, 75.0], [141.158005, 89.0], [171.029495, 92.0], [175.024307, 104.0], [189.0401, 376.0], [193.034698, 479.0], [205.268906, 95.0], [206.555298, 89.0], [207.050507, 900.0], [220.933807, 263.0], [220.955902, 290.0], [220.967896, 350.0], [235.045898, 309.0], [279.072113, 100.0], [301.758698, 84.0], [319.504486, 94.0], [321.082214, 106.0], [322.761414, 82.0], [339.094208, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 44.1898 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201905_SW_2672_neg:scan:4837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335455", "EXTRACTSCAN": "13916", "SCANS": "13916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-8955000000-ef5a97de5ef5a34c4e78"}, "peaks": [[57.0341, 199.0], [59.013302, 465.0], [63.962101, 108.0], [71.013496, 669.0], [72.992798, 174.0], [73.029297, 360.0], [79.957001, 123.0], [80.964996, 299.0], [85.029297, 318.0], [87.008698, 224.0], [87.044998, 115.0], [96.960098, 273.0], [97.029404, 183.0], [101.0243, 436.0], [109.065697, 132.0], [111.045097, 114.0], [111.081398, 127.0], [113.0243, 531.0], [113.060997, 105.0], [116.906998, 212.0], [123.081398, 135.0], [127.039803, 130.0], [139.076294, 153.0], [159.029694, 157.0], [161.045502, 999.0], [177.128494, 116.0], [181.086395, 111.0], [189.039993, 122.0], [191.107193, 141.0], [195.065994, 188.0], [203.144104, 134.0], [221.154907, 128.0], [233.118393, 105.0], [247.133499, 281.0], [247.170197, 207.0], [265.123413, 113.0], [265.144409, 372.0], [265.180511, 147.0], [273.077515, 165.0], [273.11261, 141.0], [291.160309, 301.0], [291.197388, 175.0], [306.95459, 212.0], [309.0802, 111.0], [309.11499, 418.0], [309.134308, 196.0], [309.17041, 644.0], [309.206787, 190.0], [335.150299, 257.0], [335.186615, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 94.026 Da; putative annotation: N/A; putative formula: C6H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E39_NEG:scan:1760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335456", "EXTRACTSCAN": "13917", "SCANS": "13917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005j-8910000000-10165afebb02d0ab5ec6"}, "peaks": [[55.017601, 35.0], [57.033199, 78.0], [59.012501, 78.0], [69.033302, 53.0], [70.681297, 28.0], [71.012604, 29.0], [71.048897, 21.0], [72.991699, 20.0], [73.028, 21.0], [81.033302, 378.0], [81.038101, 10.0], [83.012497, 405.0], [83.048798, 48.0], [85.028099, 36.0], [85.0644, 13.0], [87.007401, 140.0], [87.0438, 92.0], [97.028198, 450.0], [99.0075, 25.0], [99.0439, 317.0], [101.059502, 22.0], [115.038597, 81.0], [125.023003, 999.0], [127.002602, 85.0], [131.059998, 18.0], [139.038193, 15.0], [143.033707, 190.0], [145.0495, 26.0], [157.048996, 61.0], [157.085999, 12.0], [159.028595, 357.0], [159.065002, 18.0], [173.845093, 10.0], [175.038406, 15.0], [187.0065, 11.0], [187.023804, 456.0], [187.041107, 11.0], [201.0392, 26.0], [201.0755, 12.0], [201.1129, 23.0], [219.0298, 19.0], [219.050095, 118.0], [219.086105, 53.0], [219.123306, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 273.1656 Da; putative annotation: N/A; putative formula: C16H23N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:8136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335457", "EXTRACTSCAN": "13918", "SCANS": "13918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-7911000000-eaaf737466b0cb04db2b"}, "peaks": [[54.491798, 50.0], [57.4305, 63.0], [59.013199, 329.0], [66.152702, 55.0], [71.011597, 91.0], [71.013298, 999.0], [73.028999, 325.0], [83.013496, 121.0], [85.029099, 247.0], [86.187401, 54.0], [86.6623, 54.0], [87.0084, 81.0], [89.0242, 334.0], [89.912498, 54.0], [91.913399, 128.0], [99.008499, 73.0], [100.476799, 56.0], [101.0242, 938.0], [104.802803, 65.0], [113.0243, 565.0], [114.334198, 54.0], [119.034897, 120.0], [119.049896, 85.0], [120.100601, 66.0], [123.008797, 67.0], [125.024498, 82.0], [142.516998, 52.0], [145.364105, 60.0], [146.310104, 58.0], [146.813293, 57.0], [147.249603, 72.0], [151.003601, 202.0], [159.029907, 169.0], [161.045197, 616.0], [162.048798, 71.0], [169.014297, 201.0], [183.675293, 68.0], [195.722107, 60.0], [203.432602, 58.0], [208.329193, 59.0], [225.149704, 80.0], [227.129395, 70.0], [236.660294, 62.0], [253.854706, 58.0], [271.061615, 139.0], [272.064209, 124.0], [272.841095, 63.0], [344.648102, 64.0], [387.201904, 245.0], [388.205902, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 748.3061 Da; putative annotation: N/A; putative formula: C28H54N4O15P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1495.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8505:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335458", "EXTRACTSCAN": "13919", "SCANS": "13919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1933126800-98352a428ea8d027439d"}, "peaks": [[71.016602, 35.0], [85.029297, 31.0], [87.0084, 31.0], [89.023697, 109.0], [99.024696, 13.0], [99.045998, 78.0], [101.024597, 114.0], [113.025002, 161.0], [119.035599, 178.0], [125.023697, 36.0], [131.035095, 99.0], [141.020996, 14.0], [143.0354, 142.0], [146.214401, 14.0], [149.0392, 23.0], [161.044495, 247.0], [162.053894, 28.0], [179.056702, 307.0], [180.059097, 18.0], [203.054901, 31.0], [221.066696, 308.0], [245.068405, 32.0], [246.073303, 20.0], [249.059097, 14.0], [261.084991, 12.0], [263.07959, 106.0], [264.082611, 18.0], [305.088989, 25.0], [321.117004, 13.0], [323.099396, 232.0], [324.104187, 17.0], [341.110809, 193.0], [345.118011, 18.0], [380.089386, 16.0], [449.144501, 13.0], [485.15451, 246.0], [486.157288, 26.0], [503.160095, 165.0], [504.19931, 13.0], [505.151611, 14.0], [585.209473, 100.0], [586.20697, 34.0], [647.205872, 646.0], [648.218628, 88.0], [649.205688, 16.0], [665.218689, 157.0], [666.214172, 39.0], [747.257812, 999.0], [748.262695, 227.0], [749.255371, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 74.0007 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:4185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335459", "EXTRACTSCAN": "13920", "SCANS": "13920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl0-9300000000-d4ebb982ff820b3c2b21"}, "peaks": [[58.005299, 106.0], [58.005501, 156.0], [58.005699, 141.0], [59.012901, 118.0], [59.0131, 246.0], [59.013302, 384.0], [59.0135, 388.0], [59.013802, 251.0], [59.014, 121.0], [71.012901, 254.0], [71.013199, 575.0], [71.013397, 922.0], [71.013702, 999.0], [71.014, 678.0], [71.014297, 353.0], [71.014603, 107.0], [72.992599, 183.0], [72.992897, 263.0], [72.993103, 232.0], [72.993401, 142.0], [79.957397, 119.0], [80.964203, 153.0], [80.9645, 389.0], [80.964897, 643.0], [80.965202, 749.0], [80.9655, 533.0], [80.965897, 292.0], [85.029602, 114.0], [89.023399, 120.0], [89.023804, 264.0], [89.0242, 419.0], [89.024597, 439.0], [89.025002, 291.0], [89.025398, 147.0], [101.023804, 125.0], [101.0242, 181.0], [101.024696, 161.0], [103.050003, 184.0], [103.050499, 417.0], [103.051003, 669.0], [103.051498, 721.0], [103.051903, 488.0], [103.052399, 254.0], [113.023697, 110.0], [113.0243, 147.0], [113.024902, 118.0], [119.034798, 123.0], [146.056305, 117.0], [146.057098, 157.0], [146.057999, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 288.194 Da; putative annotation: N/A; putative formula: C15H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D8_Tomato:scan:1849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335460", "EXTRACTSCAN": "13921", "SCANS": "13921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9602400000-47ffa2601fa66198be2a"}, "peaks": [[54.008202, 18.0], [57.033901, 44.0], [59.013199, 449.0], [61.987499, 41.0], [68.994904, 35.0], [71.009598, 26.0], [71.0131, 438.0], [72.9925, 22.0], [73.029198, 156.0], [75.0084, 22.0], [83.013496, 82.0], [83.050102, 50.0], [85.028801, 220.0], [87.008301, 32.0], [87.045197, 31.0], [89.0243, 242.0], [95.050301, 30.0], [96.959602, 31.0], [97.029404, 32.0], [97.065697, 36.0], [99.0093, 29.0], [99.0448, 26.0], [101.0243, 462.0], [109.0662, 28.0], [111.009499, 27.0], [111.081596, 39.0], [112.984703, 87.0], [113.024399, 180.0], [125.0242, 23.0], [125.097198, 30.0], [131.0345, 209.0], [135.046097, 25.0], [137.061493, 26.0], [141.091904, 37.0], [148.956894, 38.0], [161.024994, 25.0], [161.046402, 124.0], [161.467896, 20.0], [173.082001, 30.0], [175.040207, 20.0], [177.020706, 24.0], [179.929001, 23.0], [185.082596, 27.0], [187.051895, 21.0], [187.098007, 23.0], [195.293106, 25.0], [207.102707, 28.0], [278.914886, 51.0], [305.198395, 486.0], [437.242401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00222 PE 40:8 (delta mass: 805.5629 Da; putative annotation: N/A; putative formula: C46H80NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1592.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S03:scan:3306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335461", "EXTRACTSCAN": "13922", "SCANS": "13922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0041000900-bfb69556f0a582cf4b62"}, "peaks": [[140.012207, 38.0], [196.038605, 26.0], [229.196503, 20.0], [279.233185, 371.0], [280.237, 18.0], [283.2435, 90.0], [303.233795, 47.0], [327.233612, 163.0], [476.277802, 30.0], [786.509094, 999.0], [787.512085, 112.0], [1592.067749, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 436.2298 Da; putative annotation: N/A; putative formula: C25H32N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335462", "EXTRACTSCAN": "13923", "SCANS": "13923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-9520101000-3e4ee2d3494175be5980"}, "peaks": [[57.838501, 119.0], [59.013199, 999.0], [59.015598, 149.0], [62.494202, 164.0], [71.013496, 747.0], [71.118202, 130.0], [85.029099, 326.0], [89.023903, 588.0], [95.156998, 154.0], [98.717499, 123.0], [101.0243, 958.0], [113.024399, 436.0], [113.636597, 157.0], [119.035103, 284.0], [179.056, 284.0], [207.958298, 147.0], [221.065994, 145.0], [228.033707, 184.0], [233.069794, 149.0], [263.076508, 157.0], [301.03891, 187.0], [407.980591, 148.0], [453.233307, 429.0], [615.283813, 433.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 323.8621 Da; putative annotation: N/A; putative formula: C12H4O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.898000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098374_n:scan:103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335463", "EXTRACTSCAN": "13924", "SCANS": "13924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9842000000-e3d9b1f04ebd044d5988"}, "peaks": [[59.012299, 522.0], [71.012299, 686.0], [72.9916, 550.0], [75.057198, 245.0], [75.264, 276.0], [81.833199, 210.0], [85.028099, 614.0], [89.023102, 319.0], [92.926498, 642.0], [96.958702, 358.0], [99.372299, 235.0], [101.022903, 513.0], [102.955399, 315.0], [112.984299, 281.0], [113.023102, 999.0], [120.827003, 229.0], [131.033401, 275.0], [131.081696, 517.0], [174.955399, 387.0], [175.024307, 249.0], [175.975998, 222.0], [176.900299, 307.0], [178.897293, 282.0], [222.893707, 297.0], [238.874695, 232.0], [244.888794, 260.0], [260.876495, 267.0], [296.834412, 342.0], [296.8909, 686.0], [306.868195, 336.0], [312.815796, 434.0], [320.047089, 290.0], [337.078094, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 166.0638 Da; putative annotation: N/A; putative formula: C10H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_025:scan:1566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335464", "EXTRACTSCAN": "13925", "SCANS": "13925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9600000000-5c989968b3e7c312b2e0"}, "peaks": [[55.381802, 300.0], [57.0336, 595.0], [59.012699, 999.0], [60.612801, 267.0], [69.032997, 304.0], [71.013298, 448.0], [72.991798, 833.0], [73.028503, 783.0], [75.007896, 278.0], [78.984802, 323.0], [83.049103, 377.0], [85.028503, 535.0], [87.007599, 646.0], [87.043701, 320.0], [97.064598, 394.0], [101.023598, 312.0], [107.049004, 336.0], [109.064499, 549.0], [111.043098, 435.0], [111.080902, 352.0], [113.0224, 350.0], [121.065002, 357.0], [125.059196, 341.0], [133.063599, 326.0], [135.081696, 410.0], [139.074997, 535.0], [151.075394, 309.0], [165.0578, 344.0], [191.106293, 513.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 301.9801 Da; putative annotation: N/A; putative formula: C12H2N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_G6:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335465", "EXTRACTSCAN": "13926", "SCANS": "13926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-2981000000-45ba820a07fdb1912361"}, "peaks": [[57.975399, 53.0], [70.648201, 11.0], [70.651497, 12.0], [78.959, 44.0], [90.034698, 235.0], [122.007004, 11.0], [138.985901, 18.0], [148.994003, 130.0], [150.001801, 538.0], [150.013901, 18.0], [152.995407, 50.0], [171.983597, 41.0], [174.997101, 594.0], [201.012299, 44.0], [235.000397, 999.0], [256.9823, 252.0], [278.989685, 35.0], [300.97171, 229.0], [409.048706, 11.0], [492.989685, 19.0], [494.327911, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 9.9906 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3B_neg:scan:893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335466", "EXTRACTSCAN": "13927", "SCANS": "13927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00as-1910000000-b28567e09d89c7f06d76"}, "peaks": [[57.033501, 173.0], [59.012798, 270.0], [69.033501, 70.0], [71.012802, 103.0], [71.049202, 99.0], [83.049301, 102.0], [85.028503, 128.0], [95.049202, 119.0], [97.028397, 97.0], [107.049103, 86.0], [108.020599, 177.0], [109.0289, 93.0], [109.064903, 192.0], [111.044296, 89.0], [111.0802, 88.0], [119.049202, 73.0], [121.065002, 145.0], [123.043999, 251.0], [123.080299, 141.0], [125.059799, 91.0], [135.044205, 491.0], [135.080597, 172.0], [136.015701, 159.0], [137.059799, 157.0], [137.096207, 539.0], [139.075394, 136.0], [151.0392, 268.0], [151.0755, 294.0], [152.010696, 261.0], [152.083405, 73.0], [153.0914, 148.0], [157.086197, 95.0], [161.096298, 342.0], [163.075897, 160.0], [163.111893, 147.0], [164.083206, 167.0], [167.034698, 64.0], [179.0345, 287.0], [179.069107, 394.0], [179.107101, 474.0], [180.005798, 999.0], [181.009705, 101.0], [181.086395, 452.0], [181.122604, 112.0], [195.029297, 850.0], [196.033096, 101.0], [223.0242, 344.0], [223.059601, 119.0], [223.097107, 515.0], [223.132996, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335467", "EXTRACTSCAN": "13928", "SCANS": "13928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-46a032c736936f642170"}, "peaks": [[98.005501, 19.0], [133.843903, 10.0], [145.060806, 22.0], [149.059601, 27.0], [161.059692, 23.0], [163.039001, 12.0], [177.054504, 27.0], [187.039307, 115.0], [190.026306, 41.0], [205.049896, 999.0], [205.083206, 14.0], [285.007385, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ethyl_indole_3_carboxylic_acid (delta mass: 39.1298 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:050_p7_240min_VC_UR_Claudia_r1_DDA_NEG:scan:1265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335468", "EXTRACTSCAN": "13929", "SCANS": "13929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9000000000-7d767d16333d3eadef42"}, "peaks": [[56.042999, 243.0], [56.048901, 327.0], [56.0522, 607.0], [56.054901, 741.0], [56.0616, 648.0], [56.065399, 812.0], [56.0686, 554.0], [56.074402, 342.0], [56.0783, 999.0], [56.085999, 430.0], [56.0881, 268.0], [56.0909, 526.0], [56.094799, 242.0], [56.0989, 244.0], [56.1031, 530.0], [56.1129, 389.0], [56.1171, 432.0], [56.122101, 258.0], [56.125, 494.0], [56.129398, 290.0], [56.134102, 255.0], [56.137001, 418.0], [56.1418, 263.0], [56.145901, 246.0], [56.1493, 273.0], [71.994102, 273.0], [72.005402, 367.0], [72.009201, 391.0], [72.0121, 393.0], [72.022797, 356.0], [72.027603, 595.0], [72.038696, 325.0], [72.046402, 346.0], [72.064903, 286.0], [72.0849, 276.0], [72.091904, 271.0], [85.362099, 512.0], [95.857803, 287.0], [95.869598, 357.0], [95.885803, 362.0], [95.891998, 262.0], [95.955597, 287.0], [133.896805, 286.0], [133.916397, 266.0], [133.962204, 256.0], [199.894501, 323.0], [200.014404, 300.0], [200.095596, 313.0], [200.158798, 261.0], [207.233307, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 528.2935 Da; putative annotation: N/A; putative formula: C27H44O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335469", "EXTRACTSCAN": "13930", "SCANS": "13930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9500000000-01e58080cafae4905d47"}, "peaks": [[50.512299, 227.0], [51.297401, 243.0], [51.429001, 242.0], [53.379501, 260.0], [59.012699, 999.0], [61.753399, 238.0], [71.012703, 632.0], [73.2631, 252.0], [74.519402, 213.0], [75.289101, 244.0], [76.937302, 284.0], [79.4104, 252.0], [82.591904, 232.0], [85.028603, 327.0], [89.023201, 678.0], [89.320602, 254.0], [99.742302, 233.0], [101.010597, 269.0], [101.0233, 623.0], [109.4067, 252.0], [113.0233, 373.0], [121.850502, 250.0], [122.667603, 258.0], [125.982399, 285.0], [161.652298, 298.0], [170.104202, 256.0], [174.750702, 319.0], [179.055298, 434.0], [241.107498, 249.0], [335.206787, 281.0], [401.440308, 289.0], [675.936279, 277.0], [705.878723, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 160.052 Da; putative annotation: N/A; putative formula: C10H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:4224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335470", "EXTRACTSCAN": "13931", "SCANS": "13931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-cf32060a63f0e01e640c"}, "peaks": [[57.033501, 79.0], [59.012901, 34.0], [71.012802, 14.0], [75.007599, 13.0], [83.012901, 15.0], [85.028503, 999.0], [101.023201, 12.0], [103.002701, 16.0], [105.033699, 11.0], [111.007797, 27.0], [119.0494, 28.0], [123.044197, 28.0], [129.018295, 151.0], [133.028503, 234.0], [135.044495, 15.0], [147.029007, 278.0], [151.039398, 12.0], [163.039093, 111.0], [173.008408, 25.0], [177.0186, 101.0], [191.019104, 422.0], [191.055405, 16.0], [195.029007, 18.0], [205.0345, 25.0], [217.2892, 14.0], [223.045898, 53.0], [323.124512, 10.0], [369.046509, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 372.2877 Da; putative annotation: N/A; putative formula: C21H40O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:2344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335471", "EXTRACTSCAN": "13932", "SCANS": "13932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6901800000-538ac895a12a0a0ce1df"}, "peaks": [[70.652603, 29.0], [71.0121, 285.0], [73.027802, 79.0], [78.891197, 33.0], [83.0121, 51.0], [85.027901, 154.0], [89.022797, 82.0], [91.388702, 38.0], [99.007103, 68.0], [101.022797, 315.0], [113.022697, 222.0], [127.6744, 34.0], [134.0457, 85.0], [159.027893, 52.0], [161.044495, 254.0], [167.944, 36.0], [169.658203, 34.0], [180.064697, 35.0], [193.902893, 40.0], [208.694305, 38.0], [325.274689, 56.0], [330.117004, 45.0], [366.658386, 40.0], [409.297699, 43.0], [487.327515, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 175.0758 Da; putative annotation: N/A; putative formula: C7H14NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F4:scan:1456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335472", "EXTRACTSCAN": "13933", "SCANS": "13933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-3902000000-789c1c363879472ad7fc"}, "peaks": [[53.066601, 49.0], [55.876801, 43.0], [60.016998, 59.0], [69.033798, 378.0], [69.261703, 45.0], [73.063301, 64.0], [74.448601, 51.0], [79.018303, 101.0], [79.0298, 51.0], [81.033699, 72.0], [81.358498, 50.0], [97.029099, 222.0], [100.707901, 59.0], [107.013702, 265.0], [121.029297, 944.0], [125.0242, 999.0], [151.003204, 457.0], [164.132904, 62.0], [202.694794, 52.0], [218.303802, 62.0], [222.054398, 93.0], [261.893188, 71.0], [344.089813, 688.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid - 40.0 eV (delta mass: 324.1058 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:5490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335473", "EXTRACTSCAN": "13934", "SCANS": "13934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001u-9620003000-50cb0b9181ed20a523ea"}, "peaks": [[55.0177, 67.0], [58.0284, 155.0], [59.012501, 148.0], [62.514301, 26.0], [71.012398, 163.0], [73.028198, 45.0], [81.033203, 42.0], [81.735703, 27.0], [83.012398, 254.0], [85.028, 96.0], [87.007301, 999.0], [89.022797, 41.0], [94.028099, 33.0], [95.012901, 31.0], [97.028198, 66.0], [98.059898, 81.0], [100.039101, 137.0], [101.023003, 142.0], [108.044296, 53.0], [109.028099, 101.0], [112.039001, 75.0], [113.023102, 257.0], [114.054398, 50.0], [115.002197, 30.0], [119.0336, 45.0], [122.059898, 34.0], [126.055, 189.0], [138.054794, 110.0], [142.049896, 182.0], [150.055405, 50.0], [154.049805, 58.0], [166.398407, 30.0], [168.065704, 95.0], [170.044601, 63.0], [176.433502, 29.0], [207.054596, 32.0], [290.088989, 572.0], [341.289215, 29.0], [350.115601, 29.0], [384.658386, 31.0], [541.361877, 35.0], [614.607178, 37.0], [632.203979, 853.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 286.0819 Da; putative annotation: N/A; putative formula: C9H19O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:10280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335474", "EXTRACTSCAN": "13935", "SCANS": "13935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvi-2559000000-745fa7ad3865fd8484ee"}, "peaks": [[59.012901, 29.0], [71.013, 27.0], [83.049599, 346.0], [84.053001, 24.0], [87.044601, 42.0], [89.023804, 32.0], [91.913002, 20.0], [93.034103, 28.0], [101.0242, 12.0], [101.060501, 87.0], [109.029198, 88.0], [121.029404, 429.0], [122.0327, 34.0], [123.008598, 16.0], [125.0242, 26.0], [139.003601, 11.0], [147.044998, 84.0], [151.003494, 15.0], [165.055298, 11.0], [169.013901, 84.0], [179.071106, 88.0], [180.074707, 14.0], [189.091904, 65.0], [205.086807, 999.0], [206.090195, 133.0], [217.087204, 26.0], [241.035294, 45.0], [301.05661, 33.0], [311.128815, 627.0], [312.132385, 138.0], [327.123688, 900.0], [328.127106, 193.0], [453.510712, 10.0], [463.139709, 14.0], [514.026672, 10.0], [613.195129, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 258.1098 Da; putative annotation: N/A; putative formula: C12H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:11151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335475", "EXTRACTSCAN": "13936", "SCANS": "13936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-2915000000-1cbff33a12567ef21e83"}, "peaks": [[56.011398, 51.0], [56.908401, 49.0], [57.033901, 66.0], [59.0131, 112.0], [63.6786, 47.0], [71.275002, 61.0], [83.049797, 150.0], [85.617699, 56.0], [87.552803, 54.0], [89.000801, 50.0], [89.024101, 64.0], [91.913902, 158.0], [101.060303, 72.0], [109.029404, 70.0], [112.985497, 133.0], [121.029503, 313.0], [135.044998, 221.0], [147.045502, 55.0], [152.867203, 58.0], [165.055405, 999.0], [166.058899, 118.0], [169.014297, 81.0], [173.045197, 59.0], [179.071106, 508.0], [189.055298, 76.0], [205.087006, 414.0], [223.097595, 84.0], [232.325699, 57.0], [266.013397, 55.0], [300.997894, 86.0], [319.672699, 58.0], [327.124207, 551.0], [345.133911, 592.0], [346.137909, 139.0], [348.317413, 66.0], [399.782715, 58.0], [412.147491, 66.0], [543.544373, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 432.108 Da; putative annotation: N/A; putative formula: C23H20N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_GE2_01_8327:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335476", "EXTRACTSCAN": "13937", "SCANS": "13937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0729330300-4688d65b3643e40c65ee"}, "peaks": [[81.785698, 16.0], [89.022499, 48.0], [101.028099, 101.0], [113.024002, 55.0], [121.028198, 40.0], [125.022003, 30.0], [147.046402, 34.0], [149.052597, 58.0], [153.0177, 33.0], [161.048996, 198.0], [179.058701, 243.0], [181.050797, 109.0], [205.099594, 33.0], [209.047394, 37.0], [213.039597, 82.0], [215.418106, 27.0], [215.486801, 16.0], [223.061996, 43.0], [263.021301, 28.0], [325.091309, 48.0], [335.078186, 29.0], [341.109711, 999.0], [341.301086, 29.0], [342.107788, 23.0], [383.109985, 22.0], [403.128204, 171.0], [463.145691, 133.0], [495.134705, 192.0], [517.158386, 18.0], [547.165771, 30.0], [565.173828, 394.0], [566.195129, 37.0], [609.142273, 18.0], [695.180786, 25.0], [709.067383, 33.0], [726.328308, 17.0], [727.235107, 311.0], [727.381714, 22.0], [728.218994, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 348.2144 Da; putative annotation: N/A; putative formula: C17H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:11725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335477", "EXTRACTSCAN": "13938", "SCANS": "13938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n9r-6923000000-c7d6976d190df5253128"}, "peaks": [[50.826199, 82.0], [51.3717, 97.0], [53.655399, 81.0], [53.922699, 100.0], [59.0131, 277.0], [61.987701, 126.0], [63.719898, 90.0], [68.901901, 100.0], [71.013199, 494.0], [71.654602, 95.0], [73.0289, 149.0], [81.8358, 97.0], [85.0289, 180.0], [87.832603, 106.0], [89.024002, 176.0], [91.912598, 132.0], [101.0242, 677.0], [112.985603, 228.0], [113.0243, 373.0], [123.544502, 103.0], [125.0243, 124.0], [131.034698, 740.0], [155.765594, 122.0], [158.978394, 246.0], [161.045197, 266.0], [169.013901, 112.0], [187.097198, 124.0], [197.455093, 134.0], [215.347504, 123.0], [226.966202, 136.0], [251.153595, 113.0], [254.123795, 123.0], [276.948395, 132.0], [284.903595, 126.0], [319.212799, 999.0], [320.216003, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 135.9767 Da; putative annotation: N/A; putative formula: C2H4N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_36_HILICneg:scan:13472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335478", "EXTRACTSCAN": "13939", "SCANS": "13939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-7623090000-2067cf78a2d32783a33c"}, "peaks": [[56.02, 245.0], [59.014099, 473.0], [71.014198, 417.0], [89.024696, 476.0], [101.025101, 265.0], [102.888802, 227.0], [113.024803, 325.0], [115.864098, 264.0], [190.765305, 254.0], [235.235306, 230.0], [240.919098, 257.0], [305.975708, 245.0], [345.531586, 259.0], [351.823792, 248.0], [503.164093, 968.0], [525.14502, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rubranoside A (delta mass: 27.9957 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-66_NEG:scan:1152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335479", "EXTRACTSCAN": "13940", "SCANS": "13940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0119100000-89f8ce44521f8d308190"}, "peaks": [[143.109604, 92.0], [145.464401, 91.0], [151.178802, 92.0], [158.412292, 99.0], [233.544601, 98.0], [253.1707, 97.0], [270.772614, 98.0], [298.945892, 94.0], [313.144287, 631.0], [327.095795, 178.0], [341.100891, 213.0], [359.150513, 999.0], [465.074493, 107.0], [475.200287, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Epigallocatechin (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060092:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335480", "EXTRACTSCAN": "13941", "SCANS": "13941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0109000000-b15b1b7891685ed2f4eb"}, "peaks": [[131.462204, 12.0], [131.4785, 12.0], [131.493195, 23.0], [131.498993, 14.0], [131.505493, 25.0], [131.517395, 49.0], [131.540604, 18.0], [179.0345, 22.0], [219.067093, 22.0], [221.045502, 19.0], [261.076691, 53.0], [305.066315, 999.0], [306.069885, 108.0], [329.087311, 73.0], [341.088501, 18.0], [423.129791, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 482.2397 Da; putative annotation: N/A; putative formula: C39H30O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8321:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335481", "EXTRACTSCAN": "13942", "SCANS": "13942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f76-0900403000-dce33c12eb109b2c624a"}, "peaks": [[72.997498, 21.0], [85.030098, 26.0], [89.024498, 102.0], [99.045303, 16.0], [101.023003, 37.0], [103.003304, 94.0], [108.394402, 18.0], [113.024902, 209.0], [117.0186, 33.0], [125.023903, 16.0], [127.040199, 56.0], [131.034897, 113.0], [133.015106, 49.0], [143.037994, 16.0], [145.048996, 42.0], [157.008408, 17.0], [161.0448, 18.0], [163.024399, 48.0], [175.022797, 26.0], [179.058304, 20.0], [193.033798, 999.0], [197.089294, 22.0], [203.058197, 21.0], [211.056595, 18.0], [247.078506, 19.0], [291.113312, 48.0], [307.102692, 19.0], [309.318604, 17.0], [327.248505, 20.0], [338.171204, 16.0], [367.122803, 64.0], [405.139191, 28.0], [409.144989, 36.0], [423.134399, 22.0], [435.147888, 106.0], [439.322998, 638.0], [440.320099, 43.0], [472.091614, 15.0], [481.145111, 17.0], [483.61499, 19.0], [567.199524, 53.0], [571.263123, 19.0], [585.201721, 62.0], [631.284485, 18.0], [651.167786, 16.0], [651.632874, 19.0], [652.280518, 382.0], [652.786987, 176.0], [674.21228, 16.0], [674.741882, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-6-ol (delta mass: 45.9727 Da; putative annotation: N/A; putative formula: H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL58:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335482", "EXTRACTSCAN": "13943", "SCANS": "13943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-1900000000-21cf9b00e77af067f8f6"}, "peaks": [[59.0159, 384.0], [114.012604, 305.0], [116.039497, 999.0], [131.050003, 163.0], [144.045502, 599.0], [146.070404, 86.0], [190.085205, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6-quinolinesulfonamide (delta mass: 79.9653 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080533:NIST_STD_1_c_neg:scan:840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335483", "EXTRACTSCAN": "13944", "SCANS": "13944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1090000000-f08633abcc209af63c18"}, "peaks": [[78.147202, 29.0], [78.433098, 29.0], [78.6185, 32.0], [79.956497, 132.0], [91.392502, 30.0], [108.849998, 30.0], [158.945602, 37.0], [167.014404, 37.0], [204.010101, 57.0], [211.064407, 999.0], [241.841293, 37.0], [291.019806, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 630.4148 Da; putative annotation: N/A; putative formula: C38H54N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335484", "EXTRACTSCAN": "13945", "SCANS": "13945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9600000000-c2974507b190bcc83a30"}, "peaks": [[59.012901, 902.0], [69.299896, 35.0], [71.000504, 34.0], [71.012901, 714.0], [73.028603, 143.0], [79.399498, 42.0], [82.020699, 43.0], [83.013, 135.0], [85.028503, 269.0], [87.007698, 84.0], [89.023499, 590.0], [99.007797, 61.0], [101.023499, 999.0], [103.419197, 37.0], [106.737396, 36.0], [108.266899, 33.0], [113.023399, 396.0], [119.033897, 97.0], [119.281303, 36.0], [121.092003, 35.0], [131.033798, 43.0], [137.949799, 33.0], [143.034698, 128.0], [161.045105, 331.0], [169.950897, 41.0], [179.055298, 68.0], [201.859604, 44.0], [225.116104, 44.0], [225.137604, 52.0], [357.091614, 45.0], [379.983704, 41.0], [763.460205, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 374.1953 Da; putative annotation: N/A; putative formula: C19H26N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4c-SA3-CC:scan:6411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335485", "EXTRACTSCAN": "13946", "SCANS": "13946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe4-9700000000-c18f95c892c7cc53f1a3"}, "peaks": [[52.399899, 129.0], [54.5065, 122.0], [59.012199, 410.0], [64.8694, 137.0], [71.012199, 618.0], [89.022903, 999.0], [92.110703, 415.0], [101.023102, 721.0], [113.023003, 323.0], [131.033997, 351.0], [149.044296, 641.0], [180.141495, 149.0], [191.055099, 294.0], [389.057312, 172.0], [456.300995, 195.0], [523.34259, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 717.5152 Da; putative annotation: N/A; putative formula: C38H67N7O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1553.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_6gi_neg:scan:11134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335486", "EXTRACTSCAN": "13947", "SCANS": "13947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0090110060-6a8357e88d55c4f311a0"}, "peaks": [[152.994293, 110.0], [208.880798, 10.0], [222.9991, 100.0], [241.009598, 359.0], [255.230499, 371.0], [255.257797, 13.0], [259.019714, 30.0], [281.245789, 544.0], [297.034912, 63.0], [315.045288, 20.0], [391.220215, 30.0], [417.237488, 234.0], [435.246704, 15.0], [553.272705, 46.0], [579.196716, 11.0], [579.288513, 225.0], [597.299683, 48.0], [834.520691, 11.0], [835.526917, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 148.0164 Da; putative annotation: N/A; putative formula: C8H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_506:scan:5924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335487", "EXTRACTSCAN": "13948", "SCANS": "13948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldv-9700000000-ca8950b10e17c25c2229"}, "peaks": [[57.034, 438.0], [63.023602, 677.0], [65.0028, 888.0], [65.039101, 600.0], [67.018501, 537.0], [73.348503, 175.0], [83.013702, 483.0], [91.018799, 930.0], [95.014099, 329.0], [99.925697, 999.0], [107.013802, 655.0], [109.029503, 665.0], [125.024101, 400.0], [135.008804, 838.0], [147.891403, 188.0], [151.003799, 611.0], [151.039505, 205.0], [152.011505, 375.0], [153.019394, 579.0], [163.205704, 203.0], [190.729401, 205.0], [211.648895, 180.0], [217.607193, 181.0], [227.0047, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 174.0179 Da; putative annotation: N/A; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335488", "EXTRACTSCAN": "13949", "SCANS": "13949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3209000000-6d75f67460b2b9abe0da"}, "peaks": [[78.9571, 255.0], [85.027397, 65.0], [96.9645, 40.0], [111.009598, 25.0], [129.018005, 84.0], [173.006699, 150.0], [199.000305, 10.0], [282.034912, 10.0], [299.123596, 10.0], [300.048004, 999.0], [301.051788, 10.0], [302.052399, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 401.9739 Da; putative annotation: N/A; putative formula: C16H10N4OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:5949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335489", "EXTRACTSCAN": "13950", "SCANS": "13950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-add4a6880cefb2e5da34"}, "peaks": [[44.995998, 16.0], [59.0117, 27.0], [71.011398, 46.0], [73.025703, 48.0], [83.012199, 12.0], [89.0214, 66.0], [95.011597, 12.0], [97.027702, 63.0], [101.021599, 200.0], [113.021599, 225.0], [115.0401, 16.0], [119.032402, 19.0], [125.0214, 16.0], [143.030197, 111.0], [149.042007, 16.0], [160.554199, 16.0], [161.044296, 999.0], [179.054794, 425.0], [221.064407, 53.0], [251.080994, 12.0], [263.076996, 16.0], [281.081909, 16.0], [322.935211, 12.0], [323.104401, 16.0], [341.110107, 112.0], [382.957306, 16.0], [383.114105, 35.0], [425.133301, 135.0], [443.144012, 17.0], [503.162201, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 408.2518 Da; putative annotation: N/A; putative formula: C24H40OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_6a_NEG:scan:2286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335490", "EXTRACTSCAN": "13951", "SCANS": "13951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9420020000-20baf546f55660018c78"}, "peaks": [[57.0336, 177.0], [59.012798, 684.0], [63.703602, 100.0], [69.033699, 143.0], [71.012703, 540.0], [72.992104, 144.0], [73.028397, 223.0], [75.007698, 106.0], [78.958099, 311.0], [79.956398, 270.0], [80.916, 116.0], [80.964203, 359.0], [81.033302, 121.0], [83.012802, 103.0], [83.049103, 124.0], [85.028503, 300.0], [87.007698, 234.0], [89.023399, 477.0], [93.033302, 97.0], [96.959099, 482.0], [96.968498, 108.0], [97.028503, 191.0], [97.064499, 115.0], [99.007202, 109.0], [99.043999, 162.0], [100.764999, 107.0], [101.023399, 581.0], [103.879303, 80.0], [109.065201, 108.0], [111.044197, 100.0], [111.0811, 92.0], [113.023499, 434.0], [119.033997, 115.0], [121.065002, 111.0], [133.064301, 93.0], [137.095795, 100.0], [149.096497, 180.0], [161.0448, 206.0], [167.108505, 139.0], [179.106903, 213.0], [201.127701, 102.0], [218.6745, 716.0], [224.087799, 83.0], [253.0923, 253.0], [271.207703, 185.0], [315.196503, 328.0], [333.208191, 169.0], [351.216705, 82.0], [587.217712, 314.0], [587.303772, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 215.1326 Da; putative annotation: N/A; putative formula: C7H17N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335491", "EXTRACTSCAN": "13952", "SCANS": "13952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-9720000000-f8d9413b64968a9404b9"}, "peaks": [[55.020401, 73.0], [55.030899, 46.0], [55.059898, 13.0], [56.860699, 35.0], [57.005501, 19.0], [57.0378, 987.0], [57.054401, 15.0], [57.059101, 51.0], [59.016102, 844.0], [59.049599, 10.0], [71.0158, 512.0], [71.053802, 10.0], [73.029999, 159.0], [75.010902, 21.0], [81.035797, 43.0], [81.044296, 11.0], [83.009003, 11.0], [83.018097, 89.0], [83.030403, 22.0], [85.029503, 300.0], [85.070099, 11.0], [87.010002, 17.0], [87.044998, 22.0], [89.024498, 249.0], [95.011703, 23.0], [95.020103, 12.0], [97.030403, 26.0], [98.739304, 27.0], [99.007698, 117.0], [99.0467, 467.0], [99.091202, 39.0], [101.024002, 865.0], [101.037399, 39.0], [101.115997, 33.0], [101.287201, 18.0], [111.012299, 12.0], [113.025101, 245.0], [113.060501, 32.0], [119.035896, 188.0], [125.023903, 547.0], [130.088806, 14.0], [131.072998, 20.0], [143.034302, 99.0], [159.030502, 245.0], [160.094803, 34.0], [161.045303, 977.0], [161.102203, 71.0], [179.070404, 48.0], [251.112198, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 132.0426 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335492", "EXTRACTSCAN": "13953", "SCANS": "13953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9300000000-6b006c4d9b5bc17b45a9"}, "peaks": [[55.020401, 56.0], [55.028301, 42.0], [56.9995, 43.0], [57.0387, 93.0], [58.040401, 65.0], [59.016399, 843.0], [62.992599, 76.0], [69.035599, 141.0], [71.013603, 332.0], [72.018402, 48.0], [72.993202, 80.0], [73.030602, 97.0], [74.028999, 25.0], [75.009697, 999.0], [75.022499, 34.0], [76.021103, 49.0], [85.031403, 270.0], [87.010597, 255.0], [89.024902, 328.0], [97.028297, 139.0], [99.005402, 150.0], [101.006599, 76.0], [101.022499, 227.0], [113.022598, 20.0], [127.049103, 180.0], [128.032898, 64.0], [129.018494, 96.0], [130.020096, 129.0], [131.034698, 441.0], [141.016602, 67.0], [145.061203, 295.0], [145.089096, 91.0], [191.055206, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Val (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:2479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335493", "EXTRACTSCAN": "13954", "SCANS": "13954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290000000-cbbc8988991f7dc5d68e"}, "peaks": [[79.9561, 29.0], [80.963898, 18.0], [96.9589, 31.0], [116.070602, 94.0], [130.086304, 21.0], [148.0065, 160.0], [167.117996, 12.0], [169.133804, 97.0], [193.028305, 16.0], [213.123993, 999.0], [249.091995, 21.0], [293.081512, 228.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 266.1358 Da; putative annotation: N/A; putative formula: C15H24P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335494", "EXTRACTSCAN": "13955", "SCANS": "13955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2b-6931000000-d803f970e1616d87a333"}, "peaks": [[55.017502, 31.0], [57.033199, 23.0], [59.012501, 297.0], [71.012398, 491.0], [72.991699, 19.0], [73.028, 279.0], [74.023399, 17.0], [83.012398, 94.0], [85.028099, 224.0], [87.007401, 30.0], [88.039001, 26.0], [89.023003, 212.0], [95.012497, 26.0], [97.028099, 32.0], [99.007401, 129.0], [101.023003, 855.0], [113.023003, 300.0], [113.034599, 21.0], [115.038803, 22.0], [116.070297, 145.0], [119.033501, 24.0], [125.023003, 45.0], [129.018005, 25.0], [129.101807, 49.0], [131.0336, 33.0], [134.036102, 86.0], [143.033997, 43.0], [149.059998, 29.0], [155.081406, 28.0], [159.028595, 66.0], [160.015396, 115.0], [161.044403, 282.0], [169.133499, 92.0], [173.092499, 33.0], [175.038895, 227.0], [176.047104, 38.0], [178.026001, 19.0], [186.123795, 91.0], [191.070297, 68.0], [193.049805, 134.0], [212.103302, 22.0], [230.1138, 30.0], [233.066101, 19.0], [235.060303, 95.0], [249.133804, 999.0], [293.123993, 20.0], [295.080688, 18.0], [339.239685, 24.0], [381.176208, 353.0], [383.229492, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 54.0121 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335495", "EXTRACTSCAN": "13956", "SCANS": "13956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9310000000-e516de19817bd3f92e07"}, "peaks": [[51.8074, 22.0], [53.1371, 20.0], [59.014099, 999.0], [59.017899, 43.0], [71.014198, 487.0], [85.030197, 49.0], [89.0177, 25.0], [89.024696, 714.0], [101.024803, 378.0], [113.025002, 241.0], [119.035599, 260.0], [125.874298, 25.0], [179.056595, 31.0], [187.114899, 31.0], [205.123901, 132.0], [216.980896, 36.0], [223.135193, 36.0], [236.985703, 33.0], [254.123398, 23.0], [264.979706, 47.0], [339.019196, 34.0], [341.038513, 24.0], [357.029602, 53.0], [385.183685, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 220.1848 Da; putative annotation: N/A; putative formula: C15H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335496", "EXTRACTSCAN": "13957", "SCANS": "13957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y7-8902000000-73bdbc54d7b0600e8c57"}, "peaks": [[59.014099, 659.0], [71.014099, 594.0], [73.0298, 224.0], [85.030296, 259.0], [89.025002, 279.0], [99.008797, 87.0], [101.025398, 494.0], [103.081398, 83.0], [113.025902, 347.0], [119.035896, 84.0], [161.046402, 277.0], [193.125107, 999.0], [198.932693, 67.0], [290.345795, 79.0], [353.145691, 89.0], [399.159393, 627.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 290.298 Da; putative annotation: N/A; putative formula: C21H38)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_C10_263:scan:2850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335497", "EXTRACTSCAN": "13958", "SCANS": "13958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff0-9700400000-9667f7927a9dde791493"}, "peaks": [[55.018002, 80.0], [59.012901, 399.0], [63.656799, 50.0], [66.336899, 47.0], [69.584297, 49.0], [71.012901, 438.0], [73.028801, 298.0], [80.258499, 51.0], [81.486, 48.0], [82.070297, 49.0], [83.013199, 166.0], [85.0289, 408.0], [89.023804, 111.0], [95.013397, 55.0], [99.008499, 85.0], [101.024101, 978.0], [101.030403, 95.0], [111.488197, 59.0], [113.024399, 261.0], [120.992104, 55.0], [159.029404, 90.0], [161.045502, 292.0], [209.696594, 58.0], [274.291504, 63.0], [293.171997, 57.0], [395.223785, 63.0], [415.229095, 106.0], [431.337006, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 306.0959 Da; putative annotation: N/A; putative formula: C13H22O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:5261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335498", "EXTRACTSCAN": "13959", "SCANS": "13959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9410000000-3eadc2c9f796657a100e"}, "peaks": [[59.012199, 101.0], [59.0126, 240.0], [59.013, 407.0], [59.0135, 535.0], [59.013901, 417.0], [59.014301, 232.0], [71.011398, 94.0], [71.012001, 206.0], [71.012497, 493.0], [71.0131, 814.0], [71.013702, 999.0], [71.014198, 729.0], [71.014801, 392.0], [72.991798, 114.0], [72.992401, 162.0], [72.992996, 228.0], [72.993599, 132.0], [85.027901, 100.0], [85.028603, 155.0], [85.029404, 248.0], [85.030098, 164.0], [85.030899, 85.0], [89.0224, 122.0], [89.023201, 235.0], [89.024002, 347.0], [89.024803, 321.0], [89.025597, 192.0], [101.0224, 215.0], [101.023399, 360.0], [101.024399, 407.0], [101.025299, 277.0], [101.026299, 139.0], [119.032402, 157.0], [119.033699, 289.0], [119.034897, 390.0], [119.036102, 301.0], [119.0373, 168.0], [179.050507, 154.0], [179.052704, 319.0], [179.054993, 484.0], [179.057297, 450.0], [179.059601, 279.0], [179.061798, 121.0], [221.061401, 214.0], [221.064499, 357.0], [221.067596, 420.0], [221.070694, 304.0], [221.073807, 167.0], [377.241302, 97.0], [377.248291, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 116.011 Da; putative annotation: Diglycolic acid; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335499", "EXTRACTSCAN": "13960", "SCANS": "13960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8910000000-7125bb6118c2c12d7f69"}, "peaks": [[50.8386, 45.0], [52.7383, 49.0], [58.666, 57.0], [59.013199, 247.0], [59.2244, 53.0], [65.247002, 46.0], [68.747597, 60.0], [70.729797, 49.0], [71.010201, 52.0], [71.013298, 304.0], [71.3647, 49.0], [73.519203, 47.0], [75.008202, 91.0], [82.3302, 55.0], [83.013397, 70.0], [85.029099, 137.0], [85.406898, 59.0], [87.008499, 83.0], [88.987701, 81.0], [89.024002, 114.0], [94.411102, 49.0], [96.959602, 59.0], [99.008698, 68.0], [101.0243, 115.0], [107.716301, 54.0], [113.024399, 290.0], [115.003601, 202.0], [131.035004, 62.0], [133.014206, 999.0], [145.636398, 51.0], [161.162094, 59.0], [171.029495, 65.0], [171.876007, 52.0], [193.9263, 68.0], [223.082596, 92.0], [251.764801, 65.0], [267.072113, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 148.0372 Da; putative annotation: D-Arabinonic acid; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335500", "EXTRACTSCAN": "13961", "SCANS": "13961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9710000000-dcba19186db2c5c1da7c"}, "peaks": [[56.835701, 44.0], [59.012402, 359.0], [68.899498, 53.0], [70.8256, 54.0], [71.012299, 207.0], [72.991501, 189.0], [73.028, 311.0], [75.007301, 160.0], [75.0439, 51.0], [83.012901, 58.0], [85.027901, 400.0], [87.007401, 104.0], [89.023003, 165.0], [96.952904, 95.0], [96.958702, 933.0], [101.022903, 210.0], [103.038399, 178.0], [113.023201, 119.0], [117.017899, 122.0], [119.033798, 56.0], [123.446999, 65.0], [129.018097, 305.0], [146.0457, 83.0], [147.028702, 999.0], [147.064896, 278.0], [161.044693, 195.0], [179.055405, 63.0], [216.908905, 92.0], [221.068497, 86.0], [223.473801, 64.0], [254.857498, 142.0], [390.787292, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 328.116 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A10:scan:1043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335501", "EXTRACTSCAN": "13962", "SCANS": "13962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015d-0901000000-4d8d94b69626883e48d4"}, "peaks": [[53.028702, 25.0], [56.158798, 23.0], [61.946602, 24.0], [63.847099, 27.0], [70.198303, 25.0], [71.013397, 84.0], [80.841904, 33.0], [83.013298, 29.0], [83.285896, 28.0], [87.9608, 25.0], [99.008598, 27.0], [101.024002, 52.0], [113.024696, 79.0], [120.9888, 28.0], [121.029297, 54.0], [123.008698, 50.0], [125.0242, 32.0], [136.988098, 40.0], [137.024597, 152.0], [138.032593, 73.0], [139.003799, 74.0], [153.019196, 172.0], [153.055298, 144.0], [154.027603, 39.0], [155.034103, 33.0], [166.999802, 66.0], [168.042892, 999.0], [172.668701, 40.0], [181.014496, 176.0], [182.022202, 296.0], [183.030304, 108.0], [183.066498, 376.0], [191.108002, 32.0], [196.038803, 119.0], [197.045593, 840.0], [225.041107, 54.0], [326.065704, 99.0], [341.088196, 777.0], [525.161194, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 148.0737 Da; putative annotation: L-Fucitol; putative formula: C6H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335502", "EXTRACTSCAN": "13963", "SCANS": "13963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bu-3901000000-b9ff432280c635b4e83d"}, "peaks": [[59.0131, 551.0], [59.326302, 59.0], [63.210999, 56.0], [63.920898, 55.0], [69.105904, 63.0], [71.0131, 224.0], [75.007896, 212.0], [80.604698, 58.0], [85.028801, 61.0], [87.0084, 97.0], [89.023697, 248.0], [101.023499, 245.0], [107.380898, 56.0], [112.461304, 71.0], [113.023598, 176.0], [119.034103, 123.0], [129.716904, 63.0], [135.028702, 780.0], [148.016205, 81.0], [165.076004, 310.0], [168.803299, 67.0], [173.5401, 784.0], [191.054901, 999.0], [191.073593, 126.0], [200.6203, 57.0], [267.070496, 72.0], [327.0914, 100.0], [327.128387, 434.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 224.1405 Da; putative annotation: 2-Oct-7-enylpentanedioic acid; putative formula: C13H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097182_n:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335503", "EXTRACTSCAN": "13964", "SCANS": "13964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6960100000-ee3545d647e5d847b397"}, "peaks": [[59.012199, 387.0], [71.012199, 320.0], [89.022903, 401.0], [97.1054, 88.0], [101.023201, 218.0], [113.023003, 313.0], [131.070206, 362.0], [139.075104, 147.0], [154.528503, 108.0], [174.311493, 100.0], [179.1073, 255.0], [199.057602, 195.0], [223.134399, 130.0], [241.144394, 999.0], [291.368713, 95.0], [396.60199, 97.0], [403.196899, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 470.1645 Da; putative annotation: 2'-Fucosyllactose; putative formula: C18H30O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335504", "EXTRACTSCAN": "13965", "SCANS": "13965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-6936100000-e4215ae6d154ad86d071"}, "peaks": [[50.788502, 166.0], [59.012798, 257.0], [71.012901, 753.0], [89.0233, 369.0], [98.762398, 174.0], [101.023399, 176.0], [113.023598, 999.0], [128.034195, 275.0], [131.033997, 687.0], [149.0448, 209.0], [166.6483, 166.0], [218.151703, 178.0], [223.081207, 936.0], [337.114807, 685.0], [355.127808, 842.0], [368.863495, 191.0], [485.317505, 210.0], [487.167114, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 102.9616 Da; putative annotation: N/A; putative formula: C2H2NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:5423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335505", "EXTRACTSCAN": "13966", "SCANS": "13966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0irr-4910000000-8614304774db7259ad46"}, "peaks": [[53.1264, 34.0], [57.085999, 38.0], [59.013699, 358.0], [60.0172, 78.0], [71.013802, 433.0], [72.017197, 122.0], [73.029503, 630.0], [74.0326, 131.0], [85.029404, 301.0], [86.032997, 90.0], [89.015099, 51.0], [89.0243, 165.0], [90.027802, 54.0], [97.029404, 191.0], [98.0327, 104.0], [99.008904, 48.0], [100.003899, 752.0], [101.024399, 798.0], [102.027702, 258.0], [103.039902, 175.0], [103.938904, 46.0], [104.043404, 78.0], [113.024002, 160.0], [114.027603, 105.0], [115.040001, 155.0], [116.043198, 67.0], [120.248398, 48.0], [131.035095, 62.0], [161.046402, 73.0], [162.049606, 53.0], [163.061096, 999.0], [164.064499, 894.0], [167.998398, 180.0], [172.098206, 60.0], [183.021606, 884.0], [236.085907, 45.0], [248.057098, 146.0], [284.122589, 828.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 665.4152 Da; putative annotation: N/A; putative formula: C37H55N5O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "826.461000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335506", "EXTRACTSCAN": "13967", "SCANS": "13967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8800001900-c491a604c046323b1a36"}, "peaks": [[59.012501, 156.0], [61.1418, 13.0], [67.773003, 62.0], [71.012497, 281.0], [72.991699, 14.0], [73.028198, 147.0], [83.012604, 23.0], [85.028099, 121.0], [87.007698, 12.0], [89.023003, 85.0], [90.602097, 11.0], [97.005898, 14.0], [99.007401, 54.0], [101.023102, 348.0], [103.038696, 44.0], [113.023102, 141.0], [119.033699, 20.0], [143.034302, 13.0], [159.0289, 52.0], [161.044601, 256.0], [163.060501, 34.0], [454.492188, 11.0], [634.398621, 126.0], [780.454285, 999.0], [781.460999, 21.0], [826.457214, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 135.0717 Da; putative annotation: N/A; putative formula: C8H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_07-01:scan:116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335507", "EXTRACTSCAN": "13968", "SCANS": "13968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5900000000-0e15f38438c2a57d03d9"}, "peaks": [[59.013302, 380.0], [71.013496, 346.0], [72.992798, 366.0], [73.029198, 170.0], [74.024498, 98.0], [78.958801, 345.0], [80.964996, 70.0], [85.029404, 232.0], [87.008698, 174.0], [88.040298, 169.0], [89.0243, 608.0], [96.960098, 107.0], [96.969704, 946.0], [101.024498, 319.0], [103.003799, 200.0], [104.0354, 76.0], [105.019501, 98.0], [110.985497, 442.0], [113.024696, 386.0], [114.056297, 229.0], [115.003899, 204.0], [116.071999, 96.0], [119.035202, 76.0], [122.025002, 169.0], [128.035599, 145.0], [129.019608, 74.0], [131.035095, 166.0], [132.030502, 174.0], [133.014496, 700.0], [145.098404, 85.0], [146.046097, 248.0], [148.044006, 999.0], [149.046707, 83.0], [171.077805, 76.0], [173.093307, 196.0], [175.025208, 68.0], [177.040604, 84.0], [180.066895, 69.0], [184.073196, 82.0], [187.108795, 175.0], [191.056305, 268.0], [193.035599, 712.0], [198.918304, 143.0], [216.034195, 87.0], [216.928894, 73.0], [217.083496, 69.0], [217.119705, 200.0], [231.098999, 173.0], [232.083206, 71.0], [245.114594, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 430.2553 Da; putative annotation: N/A; putative formula: C19H30N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:11645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335508", "EXTRACTSCAN": "13969", "SCANS": "13969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9811100000-0a354b39aeab937034b5"}, "peaks": [[50.150799, 161.0], [59.013199, 802.0], [66.161697, 153.0], [71.013298, 897.0], [73.0289, 158.0], [74.886497, 169.0], [78.126701, 165.0], [79.033302, 188.0], [85.029297, 226.0], [89.024101, 999.0], [101.024399, 646.0], [112.986, 196.0], [113.024597, 635.0], [113.173302, 158.0], [120.007004, 168.0], [127.674698, 218.0], [131.035095, 249.0], [141.467499, 172.0], [149.002396, 169.0], [149.045593, 382.0], [169.014206, 202.0], [191.057007, 225.0], [198.101196, 179.0], [207.445099, 165.0], [241.092606, 190.0], [291.343811, 181.0], [300.998901, 196.0], [304.873993, 199.0], [317.491394, 185.0], [401.253906, 501.0], [458.802887, 196.0], [540.676514, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 108.0214 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335509", "EXTRACTSCAN": "13970", "SCANS": "13970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9750000000-0e77b88cd669e59b56d8"}, "peaks": [[53.3479, 99.0], [55.603802, 116.0], [59.012901, 999.0], [59.5919, 109.0], [71.012802, 810.0], [73.028503, 343.0], [74.023903, 513.0], [83.463402, 112.0], [85.028397, 379.0], [87.007599, 214.0], [88.039597, 515.0], [89.023598, 165.0], [97.028503, 210.0], [99.044098, 158.0], [101.023598, 712.0], [109.028198, 187.0], [113.023201, 276.0], [116.070503, 260.0], [125.023399, 377.0], [130.086197, 285.0], [143.033707, 126.0], [143.118301, 175.0], [160.030807, 105.0], [161.0448, 144.0], [168.065506, 140.0], [169.0979, 217.0], [171.113602, 119.0], [183.113495, 295.0], [197.092606, 702.0], [201.124207, 106.0], [213.086304, 144.0], [215.104202, 386.0], [227.998901, 103.0], [242.044296, 106.0], [242.187103, 310.0], [243.099106, 208.0], [243.190903, 214.0], [247.816498, 109.0], [248.139206, 115.0], [286.177704, 406.0], [287.149414, 598.0], [287.18161, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 102.032 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335510", "EXTRACTSCAN": "13971", "SCANS": "13971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06sl-5890000000-2425f627990c664d855e"}, "peaks": [[59.012798, 449.0], [71.012802, 445.0], [75.007401, 32.0], [78.958099, 148.0], [83.012703, 29.0], [85.028503, 122.0], [87.007698, 90.0], [89.023399, 595.0], [95.012802, 31.0], [96.968399, 44.0], [101.0233, 231.0], [112.984596, 301.0], [113.023399, 520.0], [119.033997, 89.0], [126.987701, 324.0], [128.957993, 30.0], [129.018005, 46.0], [131.033997, 202.0], [141.003098, 49.0], [146.981705, 27.0], [148.9664, 46.0], [149.044601, 117.0], [150.963593, 45.0], [161.044403, 43.0], [166.941299, 34.0], [168.997894, 113.0], [190.959702, 186.0], [194.975494, 893.0], [195.051102, 102.0], [205.071594, 43.0], [207.049393, 78.0], [208.970398, 602.0], [208.990799, 43.0], [212.988403, 36.0], [221.065506, 77.0], [223.006607, 222.0], [226.980499, 64.0], [230.998505, 92.0], [234.933197, 28.0], [236.984299, 31.0], [252.927505, 234.0], [254.984299, 68.0], [262.950897, 35.0], [262.980103, 192.0], [263.07489, 32.0], [280.867004, 26.0], [280.993591, 402.0], [281.053894, 149.0], [281.086914, 999.0], [281.123413, 34.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 304.1887 Da; putative annotation: N/A; putative formula: C15H28O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:4285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335511", "EXTRACTSCAN": "13972", "SCANS": "13972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wt9-9501200000-a65f3a1f52b62e153df4"}, "peaks": [[51.691399, 23.0], [51.693699, 57.0], [53.001499, 13.0], [55.0177, 92.0], [57.033298, 66.0], [59.012501, 605.0], [59.015301, 17.0], [63.594501, 11.0], [69.032997, 30.0], [71.012497, 977.0], [71.016502, 15.0], [72.991402, 51.0], [73.028099, 339.0], [75.007202, 24.0], [79.955597, 43.0], [83.012604, 145.0], [84.019897, 20.0], [85.028099, 451.0], [85.999001, 12.0], [87.007103, 46.0], [89.023102, 127.0], [92.057198, 13.0], [95.012497, 85.0], [97.027802, 32.0], [99.0075, 136.0], [101.023102, 753.0], [101.029999, 19.0], [113.022903, 364.0], [116.592796, 11.0], [119.033401, 60.0], [120.686996, 11.0], [125.022003, 35.0], [129.017105, 16.0], [143.033493, 65.0], [159.028595, 88.0], [161.044296, 485.0], [179.053894, 34.0], [205.034698, 14.0], [245.065094, 17.0], [280.8172, 13.0], [303.145599, 16.0], [303.181213, 688.0], [303.214813, 14.0], [420.439606, 12.0], [456.591095, 15.0], [465.230103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380598-01_C30H49N5O9_3-(3-sec-Butyl-6-isopropyl-5,8,9-trimethyl-1,4,7,10,14,17-hexaoxoicosahydropyrrolo[1,2-d][1,4,7,10,13,16]oxapentaazacyclononadecin-16-yl)-2-methylpropanoic acid (delta mass: 623.3533 Da; putative annotation: N/A; putative formula: C30H49N5O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1245.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_GC12_01_8222:scan:402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335512", "EXTRACTSCAN": "13973", "SCANS": "13973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0100009000-87caa2a376279f6ddba1"}, "peaks": [[88.040497, 11.0], [101.071899, 27.0], [127.049004, 15.0], [142.049896, 12.0], [165.102997, 19.0], [173.092896, 120.0], [193.098694, 10.0], [196.097397, 19.0], [197.127304, 12.0], [214.155106, 15.0], [225.161301, 16.0], [240.087296, 14.0], [240.171707, 15.0], [286.177307, 38.0], [335.161102, 24.0], [366.203613, 25.0], [448.246185, 19.0], [532.315491, 14.0], [550.325317, 45.0], [622.34668, 999.0], [623.35022, 203.0], [624.350586, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380919-01_C34H44O18_ (delta mass: 740.2434 Da; putative annotation: N/A; putative formula: C39H41N4O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1479.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8285:scan:324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335513", "EXTRACTSCAN": "13974", "SCANS": "13974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-0960310700-fe40a6773913960764cb"}, "peaks": [[89.019302, 23.0], [101.0243, 56.0], [113.023804, 32.0], [115.040901, 42.0], [119.035103, 85.0], [123.044998, 44.0], [136.845993, 16.0], [139.047302, 15.0], [146.983002, 21.0], [148.050507, 25.0], [159.033997, 16.0], [160.015701, 99.0], [161.013596, 20.0], [162.025803, 15.0], [163.039597, 16.0], [175.038803, 895.0], [175.828003, 27.0], [176.045303, 49.0], [177.066605, 14.0], [179.051697, 60.0], [191.065002, 13.0], [193.047104, 153.0], [218.996704, 17.0], [219.101898, 119.0], [232.077499, 15.0], [235.056595, 13.0], [247.097504, 439.0], [248.1008, 36.0], [250.157303, 13.0], [258.055786, 21.0], [277.092194, 46.0], [278.103485, 16.0], [291.091614, 27.0], [295.104797, 397.0], [296.098114, 18.0], [297.093506, 22.0], [319.091797, 14.0], [365.066589, 16.0], [453.144012, 32.0], [471.150208, 462.0], [472.157196, 60.0], [493.127899, 23.0], [559.187317, 193.0], [560.187073, 77.0], [739.24762, 999.0], [740.251404, 272.0], [741.240295, 27.0], [741.29303, 26.0], [761.336914, 13.0], [1030.157959, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 532.0751 Da; putative annotation: N/A; putative formula: C26H16N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335514", "EXTRACTSCAN": "13975", "SCANS": "13975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-7911100000-5d095b2d5893c7b91df0"}, "peaks": [[54.688202, 85.0], [59.013802, 460.0], [71.013901, 745.0], [71.283096, 77.0], [73.029602, 253.0], [76.266197, 82.0], [83.013702, 118.0], [85.029503, 148.0], [89.024399, 175.0], [92.929298, 79.0], [97.0298, 203.0], [101.024399, 569.0], [105.488998, 81.0], [113.024696, 187.0], [115.040604, 118.0], [119.0354, 107.0], [143.035202, 217.0], [144.774307, 72.0], [161.0457, 999.0], [179.050903, 444.0], [190.3311, 82.0], [221.0457, 231.0], [281.047913, 91.0], [304.817505, 122.0], [383.065094, 454.0], [425.072906, 160.0], [441.727905, 78.0], [448.311005, 91.0], [545.09198, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 288.1214 Da; putative annotation: N/A; putative formula: C16H21N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335515", "EXTRACTSCAN": "13976", "SCANS": "13976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700300000-8734807c6cd278efb11b"}, "peaks": [[57.033901, 10.0], [59.013302, 627.0], [71.013298, 586.0], [71.0494, 10.0], [72.9925, 14.0], [73.0289, 119.0], [81.070602, 115.0], [85.028999, 84.0], [87.008499, 114.0], [89.024399, 805.0], [97.029503, 12.0], [101.017601, 17.0], [101.024597, 442.0], [101.031097, 20.0], [113.025002, 106.0], [119.034897, 16.0], [125.0243, 19.0], [125.060097, 19.0], [127.076698, 36.0], [131.035294, 682.0], [143.070999, 94.0], [149.045105, 331.0], [161.025101, 14.0], [191.055801, 411.0], [314.8284, 10.0], [331.175415, 15.0], [437.165314, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 84.0228 Da; putative annotation: N/A; putative formula: C3H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335516", "EXTRACTSCAN": "13977", "SCANS": "13977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9140000000-987e4d32d96a92f42ff5"}, "peaks": [[41.003399, 106.0], [43.0191, 53.0], [44.997299, 45.0], [55.0163, 53.0], [56.998798, 45.0], [58.004799, 106.0], [58.836201, 45.0], [59.014198, 999.0], [59.925701, 45.0], [61.325199, 45.0], [70.801102, 45.0], [71.013, 695.0], [72.295403, 45.0], [73.027298, 53.0], [75.412399, 45.0], [81.034698, 45.0], [83.013901, 159.0], [84.014397, 45.0], [85.027298, 212.0], [89.025703, 265.0], [89.885696, 45.0], [95.012001, 45.0], [101.024803, 503.0], [113.023499, 106.0], [119.037399, 106.0], [221.924301, 53.0], [222.146194, 53.0], [222.546494, 106.0], [222.735199, 106.0], [223.522507, 45.0], [224.429001, 45.0], [224.555298, 53.0], [224.700607, 53.0], [224.886093, 53.0], [225.088394, 53.0], [225.352097, 53.0], [226.196701, 53.0], [226.469498, 53.0], [226.623901, 106.0], [226.8228, 53.0], [227.115005, 53.0], [227.507004, 53.0], [227.916306, 45.0], [228.041504, 45.0], [228.321701, 45.0], [228.742401, 53.0], [228.961395, 53.0], [229.148499, 53.0], [229.393204, 53.0], [229.552902, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 62.0577 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:10387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335517", "EXTRACTSCAN": "13978", "SCANS": "13978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-3952000000-593811f956935c44a10e"}, "peaks": [[50.640499, 35.0], [54.558201, 33.0], [57.829899, 35.0], [59.013, 90.0], [61.987499, 491.0], [67.351799, 38.0], [71.013199, 46.0], [79.0186, 51.0], [79.959099, 40.0], [80.213203, 41.0], [82.654999, 49.0], [83.049599, 273.0], [89.023903, 72.0], [105.535301, 47.0], [109.029404, 113.0], [111.081398, 46.0], [121.029404, 296.0], [121.9841, 43.0], [123.008499, 394.0], [125.024498, 60.0], [139.003601, 56.0], [140.6241, 55.0], [141.019394, 57.0], [144.1978, 52.0], [151.003296, 427.0], [161.060394, 112.0], [165.128204, 445.0], [166.131393, 57.0], [177.403595, 43.0], [183.138794, 999.0], [184.142105, 170.0], [198.976593, 46.0], [201.829697, 54.0], [205.0867, 794.0], [206.090393, 85.0], [227.128693, 765.0], [228.132004, 84.0], [239.063705, 262.0], [239.565598, 73.0], [290.440094, 56.0], [296.569214, 53.0], [314.089996, 98.0], [322.330292, 49.0], [327.123291, 702.0], [328.127411, 139.0], [340.62561, 52.0], [389.181305, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 254.2754 Da; putative annotation: N/A; putative formula: C16H34N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:13648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335518", "EXTRACTSCAN": "13979", "SCANS": "13979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9630300000-c9c124845e8aaa7605f0"}, "peaks": [[50.496899, 91.0], [54.706699, 96.0], [54.944099, 114.0], [56.094898, 96.0], [57.469799, 106.0], [57.9361, 117.0], [62.094299, 101.0], [62.5429, 94.0], [66.569504, 111.0], [67.940498, 107.0], [73.582703, 94.0], [74.194199, 127.0], [75.008301, 446.0], [76.510002, 109.0], [85.029198, 138.0], [85.298698, 119.0], [87.008499, 264.0], [99.008698, 333.0], [101.940399, 104.0], [103.464302, 114.0], [108.149696, 126.0], [129.019302, 307.0], [134.232498, 137.0], [177.040298, 999.0], [177.535202, 133.0], [205.464706, 147.0], [207.871094, 125.0], [227.227798, 120.0], [246.7164, 125.0], [255.233002, 666.0], [404.969788, 123.0], [413.118408, 148.0], [431.316711, 746.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306733 7,8-Dihydroxycoumarin (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_f2_5_54_p4_neg_20220314130148:scan:3634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335519", "EXTRACTSCAN": "13980", "SCANS": "13980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-9dbe0c42a7f7745d326c"}, "peaks": [[68.997101, 32.0], [105.033501, 112.0], [107.012497, 18.0], [107.049103, 16.0], [109.028397, 27.0], [130.991699, 10.0], [133.028595, 367.0], [134.031906, 35.0], [149.023804, 11.0], [177.0186, 999.0], [178.022003, 110.0], [178.992004, 10.0], [179.023499, 14.0], [180.988693, 31.0], [204.988998, 27.0], [224.995605, 16.0], [226.993607, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 313.077 Da; putative annotation: N/A; putative formula: C19H12N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:6263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335520", "EXTRACTSCAN": "13981", "SCANS": "13981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0790000000-189b05715eab7fd57404"}, "peaks": [[67.379402, 22.0], [128.024002, 38.0], [128.035095, 999.0], [128.044495, 24.0], [170.046097, 37.0], [200.056, 549.0], [210.878296, 25.0], [212.809601, 96.0], [212.835403, 92.0], [230.066803, 37.0], [233.126801, 22.0], [236.388107, 24.0], [241.483994, 24.0], [254.066101, 28.0], [290.088013, 369.0], [304.864105, 30.0], [304.8974, 42.0], [335.045105, 21.0], [513.132874, 29.0], [601.794922, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RHAMNOSE (delta mass: 188.1567 Da; putative annotation: N/A; putative formula: C14H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:3684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335521", "EXTRACTSCAN": "13982", "SCANS": "13982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9647000000-e37ce776b45b54ecf799"}, "peaks": [[57.033501, 144.0], [59.012798, 999.0], [69.033501, 129.0], [71.012703, 277.0], [73.028503, 264.0], [83.049103, 173.0], [85.028503, 86.0], [85.065002, 82.0], [87.044197, 100.0], [96.958801, 150.0], [97.028198, 69.0], [97.064796, 105.0], [99.0438, 48.0], [101.0597, 52.0], [109.064796, 67.0], [113.059799, 76.0], [115.0392, 281.0], [115.075996, 46.0], [121.101402, 81.0], [123.080399, 80.0], [129.054901, 158.0], [137.095901, 50.0], [145.049606, 414.0], [149.094498, 50.0], [155.070297, 50.0], [161.132401, 76.0], [167.107193, 93.0], [175.147507, 84.0], [187.1483, 109.0], [201.164093, 58.0], [207.138702, 561.0], [217.968307, 236.0], [231.139694, 47.0], [235.133896, 47.0], [241.197998, 50.0], [245.191895, 48.0], [247.131393, 48.0], [249.1492, 128.0], [263.166412, 50.0], [263.2005, 82.0], [289.182495, 81.0], [303.154694, 83.0], [303.196503, 310.0], [307.190491, 168.0], [307.227692, 65.0], [321.207214, 147.0], [333.207001, 87.0], [351.138702, 85.0], [351.180786, 203.0], [351.220886, 896.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methoxybenzoic acid (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA36_B_Microbacterium_sp_URHA0036______Run79:scan:614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335522", "EXTRACTSCAN": "13983", "SCANS": "13983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-b41da71f76e14d898186"}, "peaks": [[92.156403, 20.0], [96.959099, 11.0], [107.048897, 195.0], [122.990303, 13.0], [136.015503, 999.0], [137.018494, 41.0], [151.039001, 201.0], [160.841293, 75.0], [180.005707, 42.0], [195.029297, 451.0], [195.137604, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HISTAMINE (delta mass: 158.0695 Da; putative annotation: N/A; putative formula: C6H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A2_Hilic_neg:scan:7355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335523", "EXTRACTSCAN": "13984", "SCANS": "13984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1900000000-84915edbddf551f3f3bb"}, "peaks": [[67.029099, 13.0], [79.953499, 51.0], [80.035103, 37.0], [81.045097, 357.0], [83.0634, 22.0], [93.045502, 135.0], [107.047203, 42.0], [110.072304, 999.0], [112.731697, 26.0], [113.071899, 26.0], [130.098404, 406.0], [131.083801, 75.0], [137.032104, 38.0], [137.0401, 106.0], [140.084, 117.0], [146.062103, 303.0], [153.073303, 41.0], [154.060196, 214.0], [166.054092, 53.0], [170.092697, 423.0], [196.051193, 46.0], [204.102097, 47.0], [224.143906, 37.0], [224.170807, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 46.0415 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:083_p3_120min_VM_UR_Claudia_r1_DDA_NEG:scan:137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335524", "EXTRACTSCAN": "13985", "SCANS": "13985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-6890000000-dbc70cf0748caaeea84b"}, "peaks": [[53.487499, 13.0], [53.493999, 11.0], [53.5023, 15.0], [57.034901, 22.0], [59.014, 10.0], [71.014099, 33.0], [75.009003, 371.0], [83.014099, 24.0], [85.029701, 309.0], [95.014, 122.0], [99.008904, 32.0], [111.008904, 16.0], [113.024498, 446.0], [117.019501, 11.0], [129.019394, 289.0], [157.014206, 312.0], [159.066193, 85.0], [161.045502, 77.0], [175.024399, 18.0], [203.055801, 999.0], [221.066299, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 34.0315 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RM_BESC-448-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1008:scan:5808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335525", "EXTRACTSCAN": "13986", "SCANS": "13986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-5900000000-ac26ade33e659d935cb9"}, "peaks": [[54.280399, 210.0], [59.0131, 570.0], [71.013199, 320.0], [72.0448, 315.0], [78.117203, 230.0], [85.029099, 253.0], [88.039803, 289.0], [89.023903, 252.0], [101.024399, 324.0], [132.030106, 518.0], [143.119003, 550.0], [166.952301, 279.0], [171.113998, 776.0], [179.033203, 246.0], [181.071594, 999.0], [206.656906, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:3315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335526", "EXTRACTSCAN": "13987", "SCANS": "13987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-1309500000-b9460480c2441b94ff12"}, "peaks": [[50.137501, 27.0], [53.504601, 30.0], [57.5275, 28.0], [59.626999, 27.0], [61.971802, 31.0], [69.289597, 30.0], [75.611603, 27.0], [84.008797, 30.0], [91.183197, 31.0], [94.025803, 30.0], [105.1464, 34.0], [131.085205, 112.0], [142.692001, 32.0], [145.064697, 136.0], [147.081207, 46.0], [154.545502, 32.0], [177.091095, 263.0], [184.885101, 33.0], [203.070602, 93.0], [319.132812, 75.0], [323.12851, 200.0], [325.177612, 35.0], [335.165405, 999.0], [379.155304, 314.0], [423.145386, 944.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 281.9168 Da; putative annotation: N/A; putative formula: C3H6O9S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:8607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335527", "EXTRACTSCAN": "13988", "SCANS": "13988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4419110000-5a9c886d1e3ebef83f11"}, "peaks": [[51.854698, 56.0], [51.974098, 57.0], [52.531399, 53.0], [56.1143, 58.0], [69.679398, 51.0], [75.874199, 59.0], [76.190598, 63.0], [78.926598, 56.0], [83.049896, 219.0], [85.029297, 65.0], [85.260399, 56.0], [92.273598, 78.0], [94.876503, 56.0], [115.059898, 69.0], [116.011497, 60.0], [121.029503, 152.0], [121.397202, 69.0], [129.019608, 163.0], [151.003601, 85.0], [169.013794, 79.0], [189.092194, 297.0], [205.087204, 102.0], [230.090302, 71.0], [231.754105, 66.0], [300.999512, 115.0], [311.128296, 360.0], [312.132385, 116.0], [356.993195, 77.0], [384.987488, 999.0], [385.991394, 241.0], [426.826111, 75.0], [434.366913, 77.0], [458.966614, 71.0], [534.870728, 83.0], [545.463013, 74.0], [558.530823, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 310.1208 Da; putative annotation: N/A; putative formula: C12H26N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F7:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335528", "EXTRACTSCAN": "13989", "SCANS": "13989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9210200000-849e44c824d0823f5822"}, "peaks": [[51.1325, 130.0], [52.726898, 130.0], [57.099701, 130.0], [58.3922, 148.0], [59.013302, 999.0], [61.150902, 158.0], [63.788502, 133.0], [68.422096, 137.0], [71.013397, 496.0], [85.028801, 153.0], [89.0242, 354.0], [90.726402, 136.0], [97.029297, 403.0], [101.0242, 483.0], [106.581398, 168.0], [116.843697, 168.0], [199.076797, 204.0], [213.094406, 181.0], [225.092697, 242.0], [243.234695, 194.0], [309.11441, 275.0], [412.958313, 185.0], [489.178101, 708.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 164.2811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000797:scan:2341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335529", "EXTRACTSCAN": "13990", "SCANS": "13990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9346000000-47738981a8cbc30f2206"}, "peaks": [[50.484299, 11.0], [59.012402, 999.0], [61.934399, 12.0], [61.9869, 17.0], [65.380898, 11.0], [65.840103, 28.0], [65.841698, 183.0], [69.965202, 11.0], [71.0121, 34.0], [75.061203, 11.0], [80.939697, 12.0], [84.4347, 12.0], [89.022903, 178.0], [89.025703, 13.0], [94.923599, 15.0], [96.194199, 11.0], [97.714897, 20.0], [101.023003, 45.0], [113.0233, 59.0], [117.800201, 14.0], [119.033302, 77.0], [131.033493, 13.0], [143.033997, 21.0], [159.697403, 12.0], [161.0448, 60.0], [162.324097, 12.0], [177.0914, 137.0], [179.054596, 242.0], [242.175797, 11.0], [255.231796, 62.0], [277.216003, 67.0], [279.232208, 79.0], [280.237213, 15.0], [281.248199, 421.0], [283.262787, 19.0], [284.094513, 12.0], [284.26709, 13.0], [299.105011, 15.0], [303.234497, 23.0], [341.108398, 895.0], [341.126007, 11.0], [345.244598, 11.0], [363.091614, 117.0], [407.078186, 15.0], [429.508789, 13.0], [445.369385, 101.0], [460.563904, 12.0], [497.004211, 11.0], [505.358093, 14.0], [505.498199, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (R)-Pantetheine (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:35:scan:3171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335530", "EXTRACTSCAN": "13991", "SCANS": "13991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1950000000-5420037288086f0ef386"}, "peaks": [[70.0299, 74.0], [70.335999, 30.0], [82.480499, 29.0], [87.056999, 33.0], [95.3283, 29.0], [99.045998, 35.0], [112.986702, 237.0], [128.072403, 281.0], [129.067703, 68.0], [129.593399, 35.0], [130.033493, 263.0], [141.527206, 37.0], [146.082001, 999.0], [153.391296, 33.0], [199.106293, 38.0], [217.118698, 256.0], [259.112305, 50.0], [277.122803, 924.0], [299.525391, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 302.1892 Da; putative annotation: N/A; putative formula: C12H26N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D010d-14:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335531", "EXTRACTSCAN": "13992", "SCANS": "13992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ci-9302100000-5f1d82dbd4cb9d8ce359"}, "peaks": [[52.337502, 199.0], [55.646599, 192.0], [59.012402, 999.0], [61.563499, 216.0], [63.602501, 204.0], [66.390602, 228.0], [68.507401, 306.0], [69.540901, 227.0], [71.012497, 501.0], [71.153099, 207.0], [85.028503, 306.0], [86.343102, 237.0], [89.023201, 884.0], [95.887497, 237.0], [101.0233, 512.0], [120.940498, 227.0], [161.045197, 667.0], [179.055695, 389.0], [193.088593, 303.0], [305.477112, 260.0], [319.1922, 754.0], [363.388214, 268.0], [481.243988, 871.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:4949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335532", "EXTRACTSCAN": "13993", "SCANS": "13993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9810000000-ac3469f5ce7b730a08b4"}, "peaks": [[59.0131, 59.0], [71.013298, 97.0], [73.029099, 25.0], [87.008499, 999.0], [89.0242, 72.0], [97.029099, 12.0], [101.0243, 114.0], [113.0243, 61.0], [115.040001, 289.0], [119.034897, 73.0], [131.035004, 135.0], [143.035294, 26.0], [155.0345, 28.0], [161.045502, 374.0], [179.056107, 151.0], [221.067093, 27.0], [233.066498, 68.0], [251.076996, 83.0], [281.088196, 12.0], [313.114288, 21.0], [341.108185, 64.0], [429.1203, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 12.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:013_QC:scan:2059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335533", "EXTRACTSCAN": "13994", "SCANS": "13994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9800000000-25884ebd02898c9deb85"}, "peaks": [[55.018501, 31.0], [56.995499, 49.0], [57.034401, 54.0], [58.0056, 20.0], [59.013599, 711.0], [60.993, 146.0], [61.176201, 20.0], [69.0345, 31.0], [71.013603, 426.0], [72.969803, 72.0], [72.992897, 76.0], [73.029404, 658.0], [75.008698, 42.0], [81.034599, 73.0], [83.013901, 193.0], [84.021698, 24.0], [84.045197, 19.0], [85.029503, 752.0], [86.0327, 42.0], [86.047302, 22.0], [87.008499, 70.0], [89.0243, 217.0], [95.013901, 35.0], [97.029503, 87.0], [99.008797, 38.0], [99.045303, 58.0], [101.0242, 274.0], [103.003502, 45.0], [113.024597, 211.0], [115.920197, 31.0], [116.958801, 40.0], [117.034203, 30.0], [120.2603, 20.0], [122.967598, 76.0], [123.379997, 20.0], [125.024101, 36.0], [131.035202, 576.0], [132.038498, 39.0], [132.644104, 22.0], [143.034393, 66.0], [145.014297, 88.0], [146.520996, 20.0], [158.191498, 20.0], [160.892593, 165.0], [161.045807, 591.0], [161.082108, 39.0], [161.893906, 73.0], [162.022293, 999.0], [162.048798, 50.0], [162.076508, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 42.9317 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335534", "EXTRACTSCAN": "13995", "SCANS": "13995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vy-8903000000-7325e766e6220cd6f960"}, "peaks": [[71.014297, 467.0], [74.990196, 514.0], [89.024399, 625.0], [89.099602, 257.0], [89.111504, 164.0], [89.6633, 175.0], [91.7435, 129.0], [95.952202, 532.0], [96.005501, 117.0], [96.960701, 397.0], [101.0243, 222.0], [101.215897, 216.0], [113.024902, 462.0], [119.033501, 292.0], [119.4505, 315.0], [134.046707, 485.0], [143.035294, 304.0], [143.608597, 123.0], [154.060699, 310.0], [161.0448, 403.0], [161.602493, 251.0], [179.057404, 339.0], [224.969803, 321.0], [341.109314, 999.0], [342.1185, 187.0], [384.04361, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 48.0135 Da; putative annotation: N/A; putative formula: C3N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-08-ESIneg_01_30831:scan:1629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335535", "EXTRACTSCAN": "13996", "SCANS": "13996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7934000000-067025b76fde25190bc4"}, "peaks": [[71.014603, 710.0], [72.016602, 179.0], [85.380798, 105.0], [89.0243, 999.0], [90.361397, 168.0], [101.024101, 457.0], [113.019699, 195.0], [115.7967, 105.0], [119.036003, 268.0], [161.047104, 126.0], [164.051498, 226.0], [165.020996, 268.0], [175.999893, 221.0], [176.912704, 121.0], [179.073593, 268.0], [179.091705, 142.0], [190.027802, 200.0], [205.270706, 263.0], [205.903198, 105.0], [206.344101, 179.0], [207.054794, 263.0], [219.071594, 242.0], [341.013702, 105.0], [341.115906, 515.0], [343.044098, 121.0], [363.040314, 263.0], [389.180908, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 120.0208 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-14-ESIneg_01_30838:scan:869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335536", "EXTRACTSCAN": "13997", "SCANS": "13997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7900000000-26345b577b532f07f6e2"}, "peaks": [[70.997101, 134.0], [71.013901, 828.0], [71.091904, 149.0], [71.457298, 201.0], [71.542999, 112.0], [73.331398, 157.0], [85.029503, 261.0], [89.024696, 686.0], [89.475197, 209.0], [95.013199, 350.0], [101.024803, 701.0], [108.778801, 417.0], [113.170601, 112.0], [137.024506, 485.0], [137.169296, 417.0], [138.026794, 335.0], [179.036301, 999.0], [180.030701, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 564.1484 Da; putative annotation: N/A; putative formula: C29H29N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:1057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335537", "EXTRACTSCAN": "13998", "SCANS": "13998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qd-2921020000-2eb9aad005d1b1821e8e"}, "peaks": [[59.012402, 81.0], [61.979801, 17.0], [65.212097, 21.0], [71.012398, 105.0], [73.028, 115.0], [85.028099, 148.0], [87.438004, 20.0], [89.023399, 190.0], [89.818703, 19.0], [92.659203, 40.0], [101.023102, 370.0], [113.023102, 368.0], [131.033798, 999.0], [149.044601, 304.0], [167.033295, 21.0], [183.984207, 21.0], [191.055893, 688.0], [201.424301, 19.0], [230.576294, 23.0], [233.066803, 110.0], [245.066895, 25.0], [263.0784, 319.0], [268.71109, 27.0], [281.089813, 129.0], [345.136597, 27.0], [395.121796, 328.0], [455.14151, 42.0], [467.142303, 25.0], [527.164429, 499.0], [587.191711, 29.0], [599.188293, 97.0], [652.613281, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 108.0099 Da; putative annotation: N/A; putative formula: H4N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335538", "EXTRACTSCAN": "13999", "SCANS": "13999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-6930000000-aad43b4ff5a3a1c8b782"}, "peaks": [[59.012299, 246.0], [71.012299, 379.0], [74.0233, 72.0], [79.955902, 192.0], [80.963799, 457.0], [87.007301, 84.0], [88.0392, 271.0], [89.023003, 999.0], [89.028, 66.0], [92.657204, 86.0], [92.662697, 79.0], [96.007401, 61.0], [98.023499, 73.0], [99.007698, 57.0], [101.023102, 156.0], [113.023003, 193.0], [113.0345, 265.0], [114.054604, 227.0], [116.070396, 238.0], [119.033897, 62.0], [126.054802, 54.0], [128.0345, 459.0], [130.982498, 168.0], [137.034805, 171.0], [143.034302, 151.0], [145.097198, 153.0], [154.061203, 144.0], [155.045395, 52.0], [156.077499, 63.0], [157.080002, 63.0], [158.977493, 261.0], [161.044907, 174.0], [171.077393, 64.0], [172.006897, 156.0], [173.091705, 81.0], [179.056305, 676.0], [187.108505, 207.0], [197.093399, 93.0], [198.025497, 181.0], [205.0867, 203.0], [213.072906, 56.0], [225.124405, 94.0], [227.1008, 293.0], [241.037094, 61.0], [241.065598, 242.0], [243.135605, 58.0], [269.113892, 78.0], [287.026611, 54.0], [287.060089, 83.0], [287.125885, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 620.3932 Da; putative annotation: N/A; putative formula: C36H60O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.449000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335539", "EXTRACTSCAN": "14000", "SCANS": "14000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-9600000100-16d2c605ecfebcefe1f6"}, "peaks": [[59.012798, 931.0], [62.9986, 47.0], [66.825203, 45.0], [70.644699, 48.0], [71.012802, 688.0], [73.028397, 169.0], [74.838097, 46.0], [83.012703, 109.0], [85.028297, 207.0], [86.308296, 52.0], [87.007301, 52.0], [88.476501, 55.0], [89.0233, 750.0], [95.013, 60.0], [97.028503, 75.0], [99.007896, 79.0], [101.0233, 999.0], [113.023201, 418.0], [119.033897, 205.0], [125.023201, 49.0], [131.033997, 62.0], [131.500397, 51.0], [143.033905, 177.0], [161.044907, 381.0], [179.055603, 214.0], [225.136597, 97.0], [236.105103, 59.0], [247.917206, 60.0], [262.205902, 53.0], [289.011993, 54.0], [302.195007, 55.0], [523.754272, 54.0], [753.444519, 404.0], [795.582825, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID (delta mass: 562.1688 Da; putative annotation: N/A; putative formula: C33H22N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RM_BESC-13-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run953:scan:570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335540", "EXTRACTSCAN": "14001", "SCANS": "14001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0900000000-296829e96a34037f0c12"}, "peaks": [[65.0028, 13.0], [71.013496, 20.0], [81.034203, 26.0], [83.013702, 13.0], [83.049896, 108.0], [85.029198, 18.0], [89.002998, 50.0], [91.018898, 24.0], [93.034401, 63.0], [95.013901, 21.0], [101.024597, 13.0], [106.005997, 38.0], [109.029503, 191.0], [111.008904, 21.0], [111.045197, 142.0], [121.029602, 763.0], [123.008904, 89.0], [123.045197, 127.0], [127.003899, 21.0], [136.988205, 21.0], [137.024597, 96.0], [137.995697, 15.0], [138.032196, 41.0], [139.003998, 30.0], [153.055801, 364.0], [154.027603, 14.0], [154.998901, 18.0], [155.035095, 91.0], [161.046005, 24.0], [166.998703, 95.0], [182.022202, 190.0], [197.0457, 999.0], [299.078613, 16.0], [405.11911, 23.0], [423.130615, 25.0], [561.162903, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 784.4814 Da; putative annotation: N/A; putative formula: C51H64N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "963.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B10_92:scan:1828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335541", "EXTRACTSCAN": "14002", "SCANS": "14002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m69-9601300000-93238b0e531fa1744eca"}, "peaks": [[52.085701, 91.0], [53.255199, 61.0], [59.012901, 509.0], [71.0131, 673.0], [73.028603, 188.0], [82.692902, 82.0], [83.013199, 115.0], [85.028999, 284.0], [89.023804, 221.0], [95.013199, 76.0], [99.0084, 128.0], [101.024002, 713.0], [113.024399, 267.0], [121.096298, 76.0], [133.975494, 83.0], [135.412399, 92.0], [159.029999, 128.0], [161.045593, 305.0], [273.199005, 83.0], [319.211792, 341.0], [481.265015, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 322.2015 Da; putative annotation: N/A; putative formula: C17H22N8O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335542", "EXTRACTSCAN": "14003", "SCANS": "14003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9702800000-09407aebf9b184a72d7a"}, "peaks": [[53.694099, 43.0], [55.019299, 25.0], [57.034599, 17.0], [59.014198, 237.0], [71.009598, 16.0], [71.014198, 217.0], [73.0298, 172.0], [82.832298, 11.0], [83.014099, 65.0], [85.0299, 154.0], [87.008698, 17.0], [89.024902, 62.0], [95.014297, 21.0], [96.9701, 16.0], [99.008904, 27.0], [101.024902, 396.0], [111.0093, 54.0], [113.025101, 180.0], [119.0354, 20.0], [121.104103, 11.0], [125.025299, 25.0], [129.019897, 19.0], [131.034607, 11.0], [141.020203, 11.0], [143.034698, 20.0], [147.067093, 19.0], [159.029999, 65.0], [161.046097, 115.0], [171.120499, 12.0], [286.902802, 13.0], [319.132599, 12.0], [321.144287, 10.0], [321.193115, 241.0], [415.023407, 15.0], [447.106598, 15.0], [483.245789, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 464.4262 Da; putative annotation: N/A; putative formula: C28H56N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335543", "EXTRACTSCAN": "14004", "SCANS": "14004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1700490000-a276229367abac3796ce"}, "peaks": [[51.270802, 16.0], [57.034801, 13.0], [62.914902, 13.0], [65.494904, 35.0], [81.034897, 46.0], [83.014397, 39.0], [125.025002, 999.0], [168.616592, 17.0], [419.425201, 118.0], [459.464996, 23.0], [461.438812, 427.0], [463.417786, 41.0], [479.454712, 20.0], [485.440186, 29.0], [501.475891, 20.0], [503.452301, 109.0], [527.451477, 51.0], [545.455017, 148.0], [589.265076, 57.0], [589.454712, 804.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 30.0254 Da; putative annotation: N/A; putative formula: H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335544", "EXTRACTSCAN": "14005", "SCANS": "14005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-4469000000-463da3d57488a024f0dd"}, "peaks": [[54.622299, 59.0], [59.012501, 491.0], [67.165604, 55.0], [71.012497, 291.0], [73.028099, 182.0], [89.023003, 92.0], [101.023399, 133.0], [113.023003, 153.0], [120.1791, 61.0], [121.028, 191.0], [134.035706, 140.0], [149.059204, 115.0], [150.769302, 65.0], [167.180603, 58.0], [173.434799, 78.0], [181.064194, 109.0], [196.734406, 70.0], [197.314499, 70.0], [208.052399, 65.0], [209.059998, 232.0], [225.054199, 106.0], [237.054794, 234.0], [249.060501, 224.0], [254.058395, 192.0], [265.052612, 160.0], [267.065704, 75.0], [269.081512, 78.0], [277.050598, 72.0], [280.321899, 68.0], [283.06131, 78.0], [293.046814, 306.0], [305.00351, 69.0], [310.08429, 82.0], [311.056213, 256.0], [311.1138, 80.0], [323.090607, 64.0], [326.078613, 181.0], [331.027496, 62.0], [340.094513, 109.0], [341.102692, 999.0], [356.088715, 168.0], [371.111908, 540.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-2-Hydroxyethylpiperazine-N-3-propanesulfonic acid (delta mass: 48.0223 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T8_neg_2:scan:1660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335545", "EXTRACTSCAN": "14006", "SCANS": "14006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3290000000-6592af8e2d8bc10d7ca4"}, "peaks": [[55.2216, 25.0], [57.033199, 37.0], [59.0126, 67.0], [63.961399, 38.0], [64.951302, 67.0], [71.049202, 33.0], [72.991699, 27.0], [79.956398, 490.0], [80.915398, 27.0], [80.964203, 122.0], [83.049004, 37.0], [87.007401, 37.0], [93.033501, 297.0], [96.958603, 30.0], [135.0439, 40.0], [137.022995, 24.0], [143.789993, 23.0], [143.900299, 36.0], [145.064102, 32.0], [156.783798, 26.0], [157.052307, 35.0], [157.065308, 433.0], [175.074799, 84.0], [180.028, 49.0], [187.077393, 72.0], [208.023102, 72.0], [211.074799, 31.0], [219.035599, 61.0], [219.064697, 270.0], [219.102905, 31.0], [219.137695, 27.0], [237.091797, 35.0], [239.106003, 65.0], [249.092697, 129.0], [251.1082, 474.0], [255.070999, 26.0], [255.101395, 90.0], [265.086914, 39.0], [269.085999, 28.0], [269.1185, 246.0], [281.116608, 72.0], [283.097809, 29.0], [299.01889, 61.0], [299.059814, 42.0], [299.093414, 188.0], [299.127899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Succinic semialdehyde (delta mass: 69.968 Da; putative annotation: N/A; putative formula: C2H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_51:scan:767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335546", "EXTRACTSCAN": "14007", "SCANS": "14007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-b79e41213a4069b56cff"}, "peaks": [[51.8004, 12.0], [57.0331, 63.0], [72.991798, 19.0], [75.007004, 17.0], [83.012604, 121.0], [85.027802, 52.0], [88.324699, 12.0], [96.958397, 17.0], [101.023102, 999.0], [102.218597, 14.0], [111.007698, 21.0], [111.079803, 13.0], [119.173302, 12.0], [127.001701, 92.0], [135.874207, 12.0], [154.997696, 21.0], [164.000702, 12.0], [164.253998, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 135.0416 Da; putative annotation: N/A; putative formula: C2HN9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:2604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335547", "EXTRACTSCAN": "14008", "SCANS": "14008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8920000000-a7831e1b01755e44494d"}, "peaks": [[53.2854, 111.0], [55.076, 98.0], [59.013199, 614.0], [65.208801, 120.0], [66.108902, 110.0], [71.013298, 746.0], [72.7034, 105.0], [83.013702, 188.0], [85.029297, 852.0], [87.008301, 165.0], [89.0243, 443.0], [101.024498, 597.0], [113.024696, 210.0], [113.244102, 120.0], [114.682701, 180.0], [117.533798, 126.0], [119.035004, 251.0], [126.269501, 114.0], [126.521301, 111.0], [127.711899, 125.0], [134.036804, 217.0], [143.531906, 139.0], [158.959198, 158.0], [160.0168, 211.0], [161.045807, 334.0], [167.197601, 125.0], [175.040497, 177.0], [179.015793, 155.0], [179.055801, 327.0], [235.081604, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:3757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335548", "EXTRACTSCAN": "14009", "SCANS": "14009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-eb01c2c69c07b1640a82"}, "peaks": [[50.002998, 171.0], [59.014198, 200.0], [65.008698, 171.0], [65.994797, 171.0], [87.006699, 171.0], [88.032303, 171.0], [89.028, 171.0], [90.9813, 171.0], [93.050598, 171.0], [96.000603, 171.0], [99.000801, 171.0], [100.992203, 200.0], [106.036499, 171.0], [116.9403, 171.0], [118.024902, 200.0], [119.046997, 171.0], [121.0411, 200.0], [132.037094, 171.0], [134.031006, 171.0], [135.035095, 200.0], [136.042999, 171.0], [142.988007, 171.0], [145.044006, 171.0], [159.033707, 171.0], [160.036697, 400.0], [161.037399, 999.0], [162.048401, 400.0], [163.057297, 400.0], [189.457306, 171.0], [190.036194, 200.0], [207.034805, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Isobutyrylglycine (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "186.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_1_HILICneg:scan:2213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335549", "EXTRACTSCAN": "14010", "SCANS": "14010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-5900000000-3db2f83accb4991a16b2"}, "peaks": [[41.9986, 19.0], [59.090302, 14.0], [69.034599, 17.0], [74.017502, 34.0], [74.018898, 13.0], [74.024803, 998.0], [79.957001, 24.0], [86.025902, 18.0], [87.0093, 20.0], [88.040604, 23.0], [97.946297, 14.0], [98.0616, 49.0], [100.040703, 28.0], [100.076797, 289.0], [100.933701, 23.0], [110.859001, 14.0], [115.021202, 144.0], [116.024399, 126.0], [118.051399, 23.0], [126.056099, 345.0], [126.070297, 26.0], [126.092102, 35.0], [128.035294, 20.0], [130.051193, 34.0], [141.868698, 20.0], [142.944397, 19.0], [144.047302, 43.0], [144.066803, 999.0], [144.960205, 18.0], [160.042404, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of AVE6324 (delta mass: 46.0092 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_504:scan:7419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335550", "EXTRACTSCAN": "14011", "SCANS": "14011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000904000-02aa438b5f9847c2d08a"}, "peaks": [[72.365196, 48.0], [76.632103, 57.0], [356.197388, 71.0], [444.214294, 999.0], [641.18573, 536.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 151.9003 Da; putative annotation: N/A; putative formula: CN2O-1S4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.946000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank03_neg:scan:4484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335551", "EXTRACTSCAN": "14012", "SCANS": "14012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700000000-0436b3936645455f5721"}, "peaks": [[52.892399, 21.0], [54.239101, 21.0], [57.0341, 32.0], [59.013401, 366.0], [71.013496, 999.0], [72.0168, 32.0], [73.0177, 46.0], [73.029198, 331.0], [73.1726, 17.0], [77.094803, 17.0], [83.013603, 89.0], [85.029404, 387.0], [85.032097, 37.0], [87.008698, 17.0], [89.0243, 63.0], [89.042603, 17.0], [95.013901, 57.0], [97.029503, 34.0], [99.008797, 155.0], [101.024399, 665.0], [103.028702, 45.0], [112.053398, 21.0], [113.024399, 605.0], [120.901199, 89.0], [122.8983, 549.0], [129.235794, 20.0], [132.562302, 19.0], [143.035004, 40.0], [159.0298, 62.0], [161.045593, 231.0], [208.984695, 27.0], [208.994507, 19.0], [212.667892, 17.0], [242.433197, 18.0], [292.542786, 17.0], [301.532196, 23.0], [313.110413, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 488.3495 Da; putative annotation: N/A; putative formula: C24H49N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097017_n:scan:2223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335552", "EXTRACTSCAN": "14013", "SCANS": "14013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9401000000-3395578eb8694204f753"}, "peaks": [[50.410198, 110.0], [56.551399, 124.0], [59.012199, 591.0], [68.4161, 123.0], [71.012299, 412.0], [81.908997, 134.0], [82.696701, 159.0], [88.497002, 152.0], [89.022903, 999.0], [113.023399, 168.0], [119.033501, 320.0], [139.072403, 197.0], [161.044403, 201.0], [163.815903, 158.0], [179.055695, 204.0], [339.200989, 372.0], [448.463287, 188.0], [525.085022, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 226.1027 Da; putative annotation: N/A; putative formula: C12H18O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335553", "EXTRACTSCAN": "14014", "SCANS": "14014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02g9-9300100000-4efd92dcbeee9f19d67f"}, "peaks": [[56.1105, 91.0], [57.0331, 154.0], [59.012501, 714.0], [64.125397, 91.0], [71.012497, 837.0], [72.991699, 445.0], [75.007301, 642.0], [85.028, 912.0], [87.007301, 300.0], [89.023003, 237.0], [91.793297, 143.0], [99.007004, 120.0], [101.0233, 111.0], [103.002403, 194.0], [113.023201, 999.0], [117.017799, 136.0], [117.7855, 104.0], [181.104095, 204.0], [193.034805, 303.0], [212.336807, 98.0], [226.593094, 114.0], [324.48291, 117.0], [419.139404, 862.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 416.4015 Da; putative annotation: N/A; putative formula: C29H52O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.447000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:23598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335554", "EXTRACTSCAN": "14015", "SCANS": "14015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h0r-5892040000-129b0adb288ebb02f7d6"}, "peaks": [[59.017502, 157.0], [71.017197, 462.0], [73.030602, 107.0], [83.017197, 29.0], [85.031303, 217.0], [85.037003, 58.0], [101.023903, 849.0], [113.020599, 350.0], [113.031898, 67.0], [161.044205, 438.0], [277.222504, 52.0], [279.228912, 420.0], [281.247406, 999.0], [283.262512, 211.0], [296.235687, 162.0], [311.230804, 249.0], [313.24649, 167.0], [562.360229, 149.0], [577.401672, 792.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isomaltose (delta mass: 120.0211 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335555", "EXTRACTSCAN": "14016", "SCANS": "14016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6920000000-0014dacecf051569cb3b"}, "peaks": [[50.8633, 36.0], [59.012501, 574.0], [61.9869, 68.0], [65.320801, 36.0], [71.012398, 678.0], [73.028, 115.0], [80.125504, 37.0], [83.012199, 55.0], [84.524002, 43.0], [85.027901, 124.0], [87.007202, 50.0], [89.023102, 999.0], [93.033096, 138.0], [95.012604, 48.0], [95.585999, 38.0], [101.023003, 757.0], [113.022903, 385.0], [113.683899, 35.0], [116.049797, 32.0], [117.6661, 41.0], [119.033699, 376.0], [119.049004, 117.0], [121.487, 57.0], [123.043602, 91.0], [131.0336, 107.0], [133.268402, 37.0], [137.023102, 890.0], [143.034103, 61.0], [151.039703, 44.0], [153.054306, 156.0], [161.044601, 138.0], [179.033707, 393.0], [179.055603, 109.0], [181.693695, 36.0], [192.256897, 46.0], [209.044693, 96.0], [221.066193, 248.0], [230.034698, 54.0], [239.055893, 360.0], [281.065002, 61.0], [291.871094, 41.0], [299.076111, 37.0], [299.113007, 59.0], [341.086914, 159.0], [389.711395, 38.0], [408.265503, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)-7-methoxy-6-oxooxepino[2,3-b]chromene-5-carboxylic acid (delta mass: 194.078 Da; putative annotation: N/A; putative formula: C11H16O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335556", "EXTRACTSCAN": "14017", "SCANS": "14017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0937000000-4b03af3ecb6664dd900c"}, "peaks": [[108.020203, 25.0], [116.9272, 58.0], [121.028, 11.0], [123.0438, 16.0], [135.044006, 10.0], [137.0233, 53.0], [152.010193, 10.0], [161.023102, 11.0], [163.002502, 110.0], [164.0103, 408.0], [165.018204, 880.0], [166.021194, 16.0], [167.033707, 44.0], [188.046906, 11.0], [189.018402, 15.0], [189.9897, 56.0], [190.997604, 142.0], [191.033997, 11.0], [192.005493, 80.0], [197.044693, 11.0], [209.008408, 283.0], [211.039093, 11.0], [212.047501, 29.0], [214.026306, 11.0], [227.034607, 13.0], [228.042404, 25.0], [229.050003, 13.0], [232.037292, 14.0], [247.060806, 36.0], [255.029602, 17.0], [256.037292, 188.0], [271.060913, 76.0], [272.032104, 12.0], [273.040985, 10.0], [299.019501, 12.0], [300.0271, 581.0], [301.031189, 19.0], [314.043396, 22.0], [315.05069, 999.0], [316.054108, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 496.1806 Da; putative annotation: N/A; putative formula: C21H28N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301355_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_1_Neg:scan:279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335557", "EXTRACTSCAN": "14018", "SCANS": "14018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700100000-4b43aa7106883fc9437a"}, "peaks": [[59.012798, 92.0], [70.162804, 22.0], [71.012901, 144.0], [72.991997, 36.0], [73.028603, 184.0], [83.012497, 22.0], [85.028603, 364.0], [87.007797, 999.0], [87.013901, 51.0], [93.009598, 26.0], [95.012901, 72.0], [96.959099, 170.0], [97.028397, 26.0], [99.007797, 25.0], [103.039398, 149.0], [110.974197, 45.0], [111.007401, 68.0], [113.023499, 537.0], [113.032402, 30.0], [115.002899, 136.0], [127.038902, 39.0], [129.018494, 49.0], [139.003098, 49.0], [157.013901, 162.0], [175.024399, 502.0], [224.9991, 34.0], [273.02829, 25.0], [303.071289, 62.0], [377.112091, 41.0], [493.119812, 338.0], [496.198608, 25.0], [671.19928, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 490.1681 Da; putative annotation: N/A; putative formula: C34H22N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096921_n:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335558", "EXTRACTSCAN": "14019", "SCANS": "14019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9700000000-8514fdade69967066403"}, "peaks": [[51.620998, 119.0], [54.582298, 141.0], [58.193802, 114.0], [59.012501, 714.0], [62.628601, 123.0], [66.163696, 123.0], [71.012398, 663.0], [82.294098, 128.0], [85.028, 173.0], [89.023003, 999.0], [99.007401, 987.0], [104.590302, 126.0], [113.023003, 523.0], [119.033798, 235.0], [125.023201, 535.0], [133.977493, 150.0], [139.609894, 121.0], [143.034393, 207.0], [146.301102, 149.0], [149.0439, 280.0], [161.079803, 189.0], [168.041504, 230.0], [172.761703, 149.0], [191.055801, 449.0], [198.398407, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ366351 Cefazolin|3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 176.1049 Da; putative annotation: N/A; putative formula: C8H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097001_n:scan:969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335559", "EXTRACTSCAN": "14020", "SCANS": "14020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3911000000-f8dfe548d5a68d142dc0"}, "peaks": [[57.974098, 68.0], [59.637402, 39.0], [67.913696, 43.0], [69.019203, 999.0], [70.6912, 44.0], [73.1744, 40.0], [93.215302, 41.0], [105.2686, 46.0], [109.026802, 51.0], [125.023201, 713.0], [126.336098, 48.0], [127.007103, 90.0], [130.9729, 231.0], [137.017197, 69.0], [140.010803, 68.0], [143.001999, 140.0], [148.704102, 48.0], [153.054092, 56.0], [155.033798, 116.0], [163.033295, 71.0], [167.027298, 960.0], [167.070404, 51.0], [168.011703, 91.0], [174.042603, 70.0], [175.096802, 340.0], [183.065506, 107.0], [187.408493, 63.0], [197.045105, 241.0], [207.023193, 268.0], [251.013397, 191.0], [303.668304, 64.0], [311.078705, 80.0], [341.087402, 474.0], [467.119507, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 121.0164 Da; putative annotation: 3-Hydroxy-4-pyridinecarboxylic acid; putative formula: C6H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335560", "EXTRACTSCAN": "14021", "SCANS": "14021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-e02de1fc00e0dc224ddb"}, "peaks": [[59.0135, 30.0], [71.013702, 34.0], [72.992897, 47.0], [73.029297, 12.0], [75.008598, 11.0], [85.029404, 90.0], [89.0243, 29.0], [94.029602, 122.0], [95.013603, 24.0], [99.008698, 13.0], [101.0242, 19.0], [103.003502, 49.0], [113.016403, 11.0], [113.024399, 271.0], [115.003403, 12.0], [129.019302, 16.0], [131.034805, 31.0], [138.019608, 999.0], [138.055603, 21.0], [157.014404, 13.0], [175.024597, 54.0], [193.035202, 299.0], [227.086304, 54.0], [253.083496, 35.0], [314.052185, 20.0], [314.122314, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 458.1947 Da; putative annotation: Platyphylloside; putative formula: C25H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098376_n:scan:1039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335561", "EXTRACTSCAN": "14022", "SCANS": "14022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9624104000-90f5bf3583b751328760"}, "peaks": [[59.012402, 413.0], [71.012299, 361.0], [73.027901, 86.0], [78.957397, 112.0], [83.012001, 26.0], [85.027901, 110.0], [89.022903, 409.0], [91.905197, 26.0], [95.0121, 37.0], [96.968201, 323.0], [99.007401, 125.0], [99.043602, 37.0], [101.023102, 333.0], [112.984703, 29.0], [113.023201, 166.0], [119.033096, 81.0], [121.027802, 28.0], [125.0233, 66.0], [131.033798, 132.0], [136.606903, 27.0], [143.0336, 62.0], [149.044998, 31.0], [149.059097, 29.0], [158.817703, 30.0], [161.044403, 28.0], [164.046906, 51.0], [167.0327, 49.0], [179.056107, 29.0], [179.069702, 54.0], [191.055695, 93.0], [197.045303, 124.0], [212.069107, 28.0], [219.522903, 29.0], [227.092102, 202.0], [239.055695, 41.0], [295.13501, 211.0], [311.077301, 32.0], [313.144806, 805.0], [315.632202, 28.0], [324.046295, 30.0], [337.116913, 26.0], [341.089813, 70.0], [358.401794, 27.0], [365.373413, 29.0], [450.704803, 27.0], [461.1633, 37.0], [475.197388, 346.0], [475.259399, 33.0], [539.177673, 100.0], [607.240601, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-GLUCONO-1,5-LACTONE\"\" (delta mass: 194.081 Da; putative annotation: Perseitol; putative formula: C7H14O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335562", "EXTRACTSCAN": "14023", "SCANS": "14023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9503000000-2ec8737e7753c533ed04"}, "peaks": [[56.0383, 84.0], [56.313999, 84.0], [57.0336, 96.0], [59.012798, 649.0], [61.549, 82.0], [71.012901, 482.0], [72.992104, 191.0], [73.028503, 284.0], [74.474602, 76.0], [75.007797, 182.0], [78.958, 539.0], [80.964203, 325.0], [83.012901, 121.0], [85.028603, 300.0], [86.930199, 84.0], [87.007698, 168.0], [89.023499, 443.0], [96.959099, 618.0], [96.968597, 145.0], [98.023903, 97.0], [99.007599, 126.0], [100.039703, 94.0], [101.023499, 440.0], [103.919296, 86.0], [113.023399, 455.0], [114.661903, 86.0], [122.783897, 90.0], [127.039101, 93.0], [129.018707, 169.0], [131.034103, 83.0], [133.981796, 78.0], [143.034195, 135.0], [148.063705, 100.0], [151.990906, 90.0], [154.013397, 76.0], [161.045105, 262.0], [163.060699, 264.0], [170.046295, 111.0], [176.1082, 88.0], [193.071503, 373.0], [208.901901, 76.0], [210.5672, 158.0], [215.103806, 91.0], [303.505798, 85.0], [325.114288, 999.0], [326.117401, 104.0], [361.83139, 115.0], [370.080811, 136.0], [371.063385, 136.0], [371.097687, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 356.2201 Da; putative annotation: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol; putative formula: C19H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335563", "EXTRACTSCAN": "14024", "SCANS": "14024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9303060000-3eaeeab39d8240463038"}, "peaks": [[55.017601, 39.0], [56.141899, 54.0], [57.033199, 23.0], [59.009499, 14.0], [59.012501, 305.0], [69.033096, 13.0], [69.689598, 37.0], [71.0084, 14.0], [71.012497, 393.0], [72.991699, 20.0], [73.028099, 148.0], [75.007202, 10.0], [83.012604, 56.0], [85.023201, 12.0], [85.028099, 147.0], [85.032799, 16.0], [87.007202, 19.0], [89.023003, 103.0], [95.012497, 28.0], [96.778297, 14.0], [97.027901, 25.0], [99.007401, 59.0], [101.023003, 233.0], [113.022903, 86.0], [119.033302, 14.0], [125.022797, 26.0], [131.033493, 26.0], [143.033798, 17.0], [149.023193, 11.0], [149.044006, 41.0], [159.028702, 17.0], [161.044205, 137.0], [233.065598, 19.0], [293.087585, 18.0], [355.213806, 11.0], [373.151489, 12.0], [373.222687, 501.0], [505.194214, 34.0], [505.265411, 999.0], [505.344086, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 372.215 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C19H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097073_n:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335564", "EXTRACTSCAN": "14025", "SCANS": "14025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9714110000-ce1d2c6f929982f060bc"}, "peaks": [[52.962299, 105.0], [59.012501, 741.0], [63.434502, 121.0], [65.908501, 106.0], [69.068398, 103.0], [71.012497, 862.0], [73.028, 274.0], [75.007202, 280.0], [77.6436, 115.0], [85.028, 364.0], [87.007401, 186.0], [89.023102, 999.0], [91.903801, 145.0], [101.017197, 137.0], [101.023003, 748.0], [107.724403, 126.0], [113.023003, 259.0], [131.033493, 359.0], [138.031296, 304.0], [144.431503, 128.0], [149.044601, 283.0], [153.055405, 172.0], [159.029404, 148.0], [161.044495, 348.0], [191.056793, 145.0], [195.065903, 143.0], [197.045197, 230.0], [202.172195, 120.0], [205.086197, 196.0], [208.072693, 171.0], [209.080704, 213.0], [218.302002, 140.0], [341.085907, 154.0], [359.150085, 817.0], [371.112701, 235.0], [372.209595, 181.0], [373.224304, 871.0], [404.151489, 159.0], [419.172485, 456.0], [486.080109, 164.0], [500.426514, 159.0], [505.264893, 415.0], [551.21051, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 178.048 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335565", "EXTRACTSCAN": "14026", "SCANS": "14026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-7910000000-8634486d2c24acf23a2f"}, "peaks": [[59.0126, 502.0], [61.971001, 19.0], [62.7323, 18.0], [65.520103, 20.0], [68.060898, 24.0], [71.012604, 473.0], [72.192299, 20.0], [73.028297, 100.0], [75.0075, 20.0], [83.012604, 26.0], [85.028297, 229.0], [87.0075, 55.0], [88.9869, 27.0], [89.023201, 999.0], [95.012604, 40.0], [97.028198, 26.0], [99.007599, 36.0], [101.023201, 493.0], [113.0233, 724.0], [119.033897, 222.0], [124.099701, 20.0], [131.033905, 392.0], [138.552704, 22.0], [143.033997, 94.0], [149.044601, 372.0], [150.943497, 20.0], [161.044693, 240.0], [177.083099, 17.0], [179.055405, 265.0], [179.617004, 23.0], [191.055801, 108.0], [201.228104, 20.0], [203.177002, 19.0], [220.290695, 23.0], [221.014694, 30.0], [221.027603, 148.0], [221.041504, 44.0], [221.051605, 39.0], [221.066299, 281.0], [233.066406, 39.0], [251.077805, 25.0], [311.098206, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309051 Dihydrobenzoic acid pentose (delta mass: 67.9882 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:2635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335566", "EXTRACTSCAN": "14027", "SCANS": "14027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-0930000000-c6a03655db5f91da8122"}, "peaks": [[81.0336, 14.0], [91.017998, 13.0], [108.020699, 163.0], [109.028503, 999.0], [149.008804, 92.0], [151.024597, 14.0], [152.010803, 134.0], [153.0186, 937.0], [192.998795, 200.0], [218.848999, 12.0], [220.993896, 158.0], [285.061798, 789.0], [325.041199, 14.0], [353.036499, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 498.2637 Da; putative annotation: N/A; putative formula: C30H34N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335567", "EXTRACTSCAN": "14028", "SCANS": "14028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3409005000-9398ef6ce7d264be7689"}, "peaks": [[67.700699, 25.0], [71.012604, 200.0], [73.028099, 96.0], [85.028198, 72.0], [89.023102, 27.0], [98.935402, 22.0], [99.007599, 31.0], [101.0233, 125.0], [111.0438, 25.0], [113.023003, 87.0], [159.029007, 41.0], [161.044693, 302.0], [223.110703, 21.0], [299.144104, 26.0], [329.234009, 999.0], [359.203796, 35.0], [367.694, 24.0], [377.213196, 125.0], [399.870514, 30.0], [438.161987, 27.0], [460.178802, 30.0], [613.302917, 449.0], [623.246887, 31.0], [659.306091, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381433-01!4-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-7-methyl-6-oxonaphtho[1,2-c]isochromene-10-carboxylic acid (delta mass: 1285.3837 Da; putative annotation: N/A; putative formula: C62H66N9O16P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1926.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E3_BE3_01_3269:scan:245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335568", "EXTRACTSCAN": "14029", "SCANS": "14029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090022000-70cc45c5678f8e605013"}, "peaks": [[127.041801, 38.0], [145.052307, 20.0], [191.0923, 12.0], [262.062012, 28.0], [263.070892, 19.0], [290.058685, 999.0], [291.065613, 808.0], [292.067902, 94.0], [315.064789, 60.0], [345.075989, 20.0], [419.110413, 40.0], [597.197388, 489.0], [598.20282, 157.0], [599.200195, 13.0], [641.187195, 321.0], [641.345886, 10.0], [642.187805, 99.0], [643.188904, 18.0], [1283.396606, 29.0], [1284.391113, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 248.0894 Da; putative annotation: N/A; putative formula: C10H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335569", "EXTRACTSCAN": "14030", "SCANS": "14030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9321000000-4a8c0c526f0876a99822"}, "peaks": [[55.973999, 68.0], [57.0336, 85.0], [59.012798, 888.0], [71.012901, 388.0], [72.992203, 282.0], [73.028503, 190.0], [75.007797, 325.0], [83.012802, 82.0], [83.049301, 101.0], [85.028603, 299.0], [86.023804, 62.0], [86.789902, 67.0], [87.007698, 999.0], [89.023201, 398.0], [95.012398, 67.0], [95.049004, 72.0], [97.028198, 125.0], [99.007202, 64.0], [99.044098, 88.0], [101.023102, 194.0], [103.003304, 65.0], [109.028603, 110.0], [111.043999, 121.0], [112.039497, 74.0], [113.023102, 251.0], [115.038902, 102.0], [121.028198, 213.0], [121.064301, 101.0], [123.044098, 77.0], [125.023697, 111.0], [127.039497, 126.0], [128.157898, 63.0], [135.044495, 71.0], [135.081207, 66.0], [141.054596, 70.0], [151.075897, 75.0], [177.089798, 62.0], [186.266098, 74.0], [203.106705, 104.0], [215.056107, 274.0], [224.330307, 175.0], [233.116104, 65.0], [244.576599, 71.0], [247.082108, 581.0], [248.116898, 62.0], [289.303101, 70.0], [353.127502, 100.0], [361.159088, 88.0], [379.102295, 109.0], [397.148499, 679.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 42.0113 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335570", "EXTRACTSCAN": "14031", "SCANS": "14031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-7924000000-037df5835ee236f2cfc3"}, "peaks": [[59.012798, 337.0], [69.033501, 43.0], [71.012802, 145.0], [72.991997, 36.0], [73.028198, 106.0], [75.002701, 38.0], [75.007698, 777.0], [78.958, 32.0], [83.012604, 31.0], [85.028397, 40.0], [87.007797, 212.0], [89.023399, 198.0], [97.028503, 211.0], [98.023598, 32.0], [99.007599, 78.0], [101.023598, 236.0], [111.007599, 43.0], [113.023399, 114.0], [127.049797, 57.0], [128.034393, 485.0], [129.017899, 99.0], [131.034195, 66.0], [141.018494, 167.0], [142.050003, 44.0], [145.060898, 70.0], [146.044693, 65.0], [149.044403, 38.0], [154.086502, 46.0], [159.0289, 79.0], [161.044403, 58.0], [173.091904, 73.0], [175.059692, 35.0], [185.056, 44.0], [198.076508, 491.0], [199.080399, 329.0], [200.080994, 400.0], [203.055695, 50.0], [210.074997, 33.0], [221.065094, 73.0], [222.212097, 34.0], [252.098206, 49.0], [253.084, 31.0], [263.077209, 43.0], [270.110504, 129.0], [355.162598, 55.0], [363.091888, 109.0], [363.141113, 36.0], [381.098114, 57.0], [399.112915, 999.0], [399.169586, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 242.1517 Da; putative annotation: N/A; putative formula: C13H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:7476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335571", "EXTRACTSCAN": "14032", "SCANS": "14032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4901000000-5c714311c2fa4de2e6a5"}, "peaks": [[59.013, 145.0], [67.017998, 27.0], [69.435097, 25.0], [71.013298, 85.0], [80.2267, 29.0], [87.008301, 47.0], [87.564903, 29.0], [88.987701, 28.0], [89.024002, 182.0], [93.034203, 98.0], [93.195, 26.0], [93.364799, 25.0], [96.959801, 283.0], [101.0242, 129.0], [108.406502, 30.0], [111.045303, 37.0], [113.0243, 77.0], [119.034798, 96.0], [125.0243, 114.0], [161.045502, 40.0], [163.039993, 59.0], [165.019302, 44.0], [165.055496, 71.0], [169.014008, 234.0], [170.881195, 27.0], [171.594193, 26.0], [173.045502, 71.0], [177.019196, 59.0], [179.056198, 37.0], [179.071396, 38.0], [191.056, 999.0], [191.064407, 39.0], [192.059601, 47.0], [224.064301, 51.0], [244.000793, 34.0], [245.359299, 33.0], [246.0159, 33.0], [277.173706, 32.0], [286.233398, 33.0], [299.991486, 36.0], [301.000305, 31.0], [311.762512, 29.0], [331.082886, 59.0], [337.09259, 144.0], [346.703888, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 249.1363 Da; putative annotation: N/A; putative formula: C14H19NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_H2:scan:743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335572", "EXTRACTSCAN": "14033", "SCANS": "14033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-082i-9800000000-e02a42b393785427bba1"}, "peaks": [[59.0131, 999.0], [59.4604, 315.0], [71.013298, 647.0], [83.050003, 348.0], [86.980301, 369.0], [89.024101, 893.0], [94.694901, 320.0], [101.024101, 380.0], [113.024597, 797.0], [119.0354, 698.0], [141.309692, 335.0], [169.087601, 767.0], [179.056, 662.0], [272.617798, 430.0], [332.639496, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 112.0014 Da; putative annotation: N/A; putative formula: C2N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335573", "EXTRACTSCAN": "14034", "SCANS": "14034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1961000000-94fc9cf84cd93ee96311"}, "peaks": [[75.007698, 34.0], [78.958, 11.0], [87.007797, 12.0], [89.0233, 173.0], [96.968498, 12.0], [99.007896, 21.0], [101.023399, 35.0], [129.003403, 21.0], [129.018204, 83.0], [144.998505, 15.0], [145.097305, 409.0], [148.966599, 40.0], [154.9151, 13.0], [156.998306, 16.0], [159.028793, 13.0], [171.014404, 37.0], [177.039398, 26.0], [179.055405, 42.0], [184.9935, 47.0], [187.009201, 97.0], [187.107697, 16.0], [194.972794, 13.0], [195.0504, 999.0], [195.066101, 15.0], [197.030197, 22.0], [198.904694, 13.0], [199.009201, 58.0], [200.971298, 22.0], [201.0242, 11.0], [214.986893, 133.0], [216.912903, 20.0], [217.002106, 241.0], [217.020905, 51.0], [217.118896, 77.0], [218.981903, 38.0], [222.902802, 16.0], [230.953598, 16.0], [232.997498, 145.0], [235.013199, 426.0], [239.000702, 15.0], [241.020004, 45.0], [270.926392, 72.0], [288.936188, 43.0], [289.041504, 102.0], [306.882294, 12.0], [307.033813, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 44.0258 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335574", "EXTRACTSCAN": "14035", "SCANS": "14035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-ea42430b941116bbdb25"}, "peaks": [[55.017899, 20.0], [57.033401, 14.0], [59.012798, 308.0], [69.0336, 11.0], [71.012802, 186.0], [73.028397, 313.0], [81.033501, 14.0], [83.012703, 30.0], [85.028503, 220.0], [89.023399, 125.0], [97.028603, 34.0], [99.008102, 11.0], [101.023399, 593.0], [103.039001, 28.0], [113.023399, 182.0], [115.038803, 45.0], [118.500999, 11.0], [119.049301, 219.0], [125.023499, 11.0], [127.039101, 19.0], [131.033997, 132.0], [133.049698, 45.0], [135.030396, 14.0], [143.035004, 21.0], [145.0495, 38.0], [161.029297, 21.0], [161.044693, 736.0], [161.060303, 19.0], [162.048203, 19.0], [163.037292, 28.0], [163.040497, 28.0], [163.048294, 14.0], [163.060394, 999.0], [164.070404, 10.0], [173.930496, 12.0], [189.075104, 16.0], [207.030197, 60.0], [207.051895, 15.0], [207.087097, 556.0], [207.110107, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 566.1361 Da; putative annotation: N/A; putative formula: C28H26N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1131.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_GE6_01_8331:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335575", "EXTRACTSCAN": "14036", "SCANS": "14036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0201-0930010000-cbfe09937dedc66698d8"}, "peaks": [[101.025902, 18.0], [113.026199, 13.0], [117.035896, 43.0], [119.050102, 136.0], [121.028999, 41.0], [125.0215, 10.0], [127.039101, 14.0], [145.029602, 399.0], [147.044601, 14.0], [149.058899, 14.0], [151.076202, 19.0], [161.027893, 20.0], [161.041504, 23.0], [162.034195, 16.0], [163.040207, 507.0], [164.040802, 15.0], [165.019196, 75.0], [171.030106, 26.0], [177.056198, 999.0], [178.059998, 55.0], [179.057205, 55.0], [187.042297, 23.0], [195.066895, 191.0], [196.069595, 23.0], [221.046097, 724.0], [222.048004, 61.0], [223.077499, 13.0], [231.065903, 54.0], [237.080704, 28.0], [239.057602, 15.0], [267.066986, 30.0], [268.066101, 12.0], [315.086395, 35.0], [341.107391, 20.0], [359.115906, 29.0], [401.109009, 58.0], [402.111908, 16.0], [403.10791, 16.0], [565.155823, 288.0], [566.161621, 53.0], [567.15332, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 121.047 Da; putative annotation: N/A; putative formula: C2H7N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335576", "EXTRACTSCAN": "14037", "SCANS": "14037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-84bcba0890e901701968"}, "peaks": [[59.013802, 43.0], [63.8857, 18.0], [70.550499, 19.0], [71.013702, 33.0], [85.029404, 27.0], [92.441299, 21.0], [101.024597, 23.0], [114.471901, 23.0], [115.205902, 26.0], [120.989304, 21.0], [121.029297, 22.0], [161.045593, 37.0], [163.049698, 27.0], [173.496399, 81.0], [202.078796, 999.0], [202.096207, 53.0], [202.101105, 92.0], [202.107605, 46.0], [233.590302, 22.0], [277.13089, 31.0], [279.135193, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 384.288 Da; putative annotation: N/A; putative formula: C22H40O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:4374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335577", "EXTRACTSCAN": "14038", "SCANS": "14038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9414000000-7ee24f09743ae5e2f3b5"}, "peaks": [[52.893501, 253.0], [56.044701, 201.0], [59.0131, 469.0], [67.171204, 213.0], [71.013298, 999.0], [75.330498, 213.0], [78.394302, 307.0], [78.399399, 485.0], [78.404297, 223.0], [78.416603, 488.0], [83.013802, 246.0], [89.024597, 266.0], [91.920403, 239.0], [101.024399, 786.0], [133.050797, 341.0], [161.0457, 445.0], [176.546707, 236.0], [197.770493, 257.0], [235.081497, 322.0], [253.254105, 374.0], [307.721588, 251.0], [313.535004, 254.0], [313.574493, 569.0], [313.616486, 936.0], [313.651489, 538.0], [489.345612, 398.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 106.0629 Da; putative annotation: N/A; putative formula: C5H6N4O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335578", "EXTRACTSCAN": "14039", "SCANS": "14039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-4920000000-4704b4a057af1d93ba07"}, "peaks": [[51.0317, 25.0], [57.0336, 47.0], [59.0131, 80.0], [65.002602, 34.0], [71.013397, 247.0], [77.693497, 31.0], [81.034203, 332.0], [83.013496, 127.0], [85.029404, 45.0], [87.0084, 524.0], [93.034599, 53.0], [115.003601, 587.0], [115.7826, 37.0], [119.050102, 236.0], [123.045197, 385.0], [125.0243, 149.0], [139.003601, 46.0], [139.075607, 37.0], [151.003006, 57.0], [151.075806, 78.0], [156.968597, 34.0], [167.034897, 484.0], [175.024704, 999.0], [189.055801, 56.0], [211.097107, 46.0], [213.076599, 46.0], [273.076813, 632.0], [273.103485, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 174.0526 Da; putative annotation: N/A; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:5222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335579", "EXTRACTSCAN": "14040", "SCANS": "14040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-4904000000-9e1de21670dfec663b25"}, "peaks": [[51.920799, 59.0], [53.594898, 61.0], [61.8489, 57.0], [62.522999, 55.0], [63.7113, 58.0], [65.7621, 58.0], [71.013496, 72.0], [71.694099, 77.0], [71.975403, 73.0], [74.862503, 58.0], [76.232399, 70.0], [76.2659, 61.0], [85.6026, 65.0], [93.034302, 130.0], [119.050102, 93.0], [121.062698, 71.0], [121.663002, 75.0], [125.0243, 77.0], [137.024002, 86.0], [138.462708, 66.0], [149.745193, 73.0], [163.040405, 136.0], [173.045303, 999.0], [181.548004, 80.0], [190.8479, 94.0], [191.055801, 175.0], [211.782898, 81.0], [285.821899, 72.0], [337.092987, 731.0], [338.095703, 140.0], [373.482391, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aurantio-obtusin (delta mass: 210.0882 Da; putative annotation: N/A; putative formula: C5H15N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335580", "EXTRACTSCAN": "14041", "SCANS": "14041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-0649000000-b909974ab68d98a0c088"}, "peaks": [[52.354301, 24.0], [56.091999, 21.0], [56.119202, 24.0], [72.9916, 66.0], [91.798103, 42.0], [91.802803, 35.0], [102.320999, 33.0], [109.027802, 38.0], [118.925797, 36.0], [133.028595, 50.0], [135.034195, 48.0], [135.043793, 450.0], [136.047394, 65.0], [147.176605, 29.0], [147.385193, 33.0], [149.022705, 27.0], [151.038406, 34.0], [151.075394, 33.0], [156.159393, 31.0], [161.0233, 207.0], [165.090103, 26.0], [167.069199, 31.0], [179.033997, 151.0], [179.068604, 33.0], [181.379898, 29.0], [183.139099, 29.0], [197.044998, 36.0], [270.016205, 40.0], [271.025085, 79.0], [285.04129, 104.0], [299.019196, 743.0], [299.051697, 58.0], [301.143005, 31.0], [313.033295, 169.0], [314.042786, 999.0], [329.065887, 822.0], [367.189606, 32.0], [408.372803, 35.0], [479.467407, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 162.0137 Da; putative annotation: N/A; putative formula: CH2N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_15_T10_NEG:scan:2592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335581", "EXTRACTSCAN": "14042", "SCANS": "14042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3901000000-778081c4c3506853476c"}, "peaks": [[65.002899, 76.0], [79.956497, 102.0], [79.9571, 137.0], [79.957802, 114.0], [79.958504, 68.0], [80.963303, 108.0], [80.963898, 232.0], [80.9646, 364.0], [80.965302, 366.0], [80.966003, 237.0], [80.966698, 115.0], [81.032997, 79.0], [81.0336, 135.0], [81.034302, 159.0], [81.035004, 115.0], [81.035698, 64.0], [109.065102, 75.0], [109.0662, 82.0], [111.042397, 62.0], [111.043503, 135.0], [111.044601, 211.0], [111.045799, 208.0], [111.046898, 131.0], [111.047997, 60.0], [128.017593, 80.0], [128.018906, 62.0], [146.079102, 103.0], [146.080795, 172.0], [146.082504, 185.0], [146.084198, 123.0], [146.0858, 61.0], [151.071594, 91.0], [151.073303, 235.0], [151.075104, 390.0], [151.076904, 451.0], [151.078598, 319.0], [151.080399, 172.0], [195.058594, 139.0], [195.061096, 447.0], [195.063705, 771.0], [195.066299, 999.0], [195.068893, 770.0], [195.071503, 449.0], [195.074097, 151.0], [357.065399, 108.0], [357.071808, 208.0], [357.078186, 308.0], [357.084595, 289.0], [357.091003, 181.0], [357.097412, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 479.2361 Da; putative annotation: N/A; putative formula: C34H29N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B10_92:scan:1599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335582", "EXTRACTSCAN": "14043", "SCANS": "14043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9620000000-0ba161cf82658ea5cfb7"}, "peaks": [[56.9104, 102.0], [58.4422, 104.0], [59.013, 999.0], [61.148899, 126.0], [71.0131, 538.0], [73.028603, 137.0], [73.767601, 124.0], [85.028999, 264.0], [89.023903, 554.0], [101.024002, 657.0], [113.024399, 396.0], [119.034599, 329.0], [125.024696, 180.0], [153.586899, 135.0], [161.045395, 195.0], [179.055893, 294.0], [212.781906, 139.0], [221.067505, 416.0], [249.829895, 168.0], [263.076813, 181.0], [311.2052, 140.0], [523.25647, 144.0], [583.452881, 163.0], [615.282227, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 200.1414 Da; putative annotation: N/A; putative formula: C11H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1712_Ld1s_liver_P80_20200814222716:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335583", "EXTRACTSCAN": "14044", "SCANS": "14044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9837010000-9b975508133e2b29bacc"}, "peaks": [[58.0247, 104.0], [59.0257, 54.0], [61.749001, 52.0], [70.497002, 79.0], [70.500298, 120.0], [73.419296, 56.0], [74.0196, 131.0], [78.954803, 143.0], [86.021301, 62.0], [86.730499, 68.0], [90.519798, 63.0], [96.118599, 55.0], [96.540001, 79.0], [99.055496, 130.0], [117.948402, 62.0], [128.034302, 335.0], [143.045303, 470.0], [159.794006, 65.0], [160.006699, 107.0], [179.045395, 95.0], [210.088501, 75.0], [240.174301, 61.0], [254.077499, 145.0], [272.088715, 247.0], [306.076599, 999.0], [316.090912, 61.0], [506.220215, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 61.0273 Da; putative annotation: N/A; putative formula: H3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC07_Hilic_neg:scan:2305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335584", "EXTRACTSCAN": "14045", "SCANS": "14045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8900000000-b93fbb849a4d763e2361"}, "peaks": [[60.0163, 257.0], [60.020599, 41.0], [71.013298, 648.0], [72.015099, 135.0], [73.995697, 46.0], [74.024696, 46.0], [83.012497, 121.0], [86.0336, 74.0], [88.039597, 828.0], [89.0252, 999.0], [90.027901, 428.0], [101.020599, 107.0], [101.027603, 120.0], [102.031197, 134.0], [111.014503, 140.0], [113.025497, 310.0], [114.024002, 340.0], [119.035202, 772.0], [120.0411, 203.0], [127.002197, 433.0], [130.063599, 151.0], [141.016693, 252.0], [144.072601, 96.0], [154.091507, 99.0], [159.960297, 134.0], [160.046005, 34.0], [170.040695, 415.0], [170.054199, 104.0], [177.967896, 106.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:102040\"\" (delta mass: 282.0739 Da; putative annotation: N/A; putative formula: C13H14O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:1923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335585", "EXTRACTSCAN": "14046", "SCANS": "14046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-0930200000-8343d2474937d855fd0a"}, "peaks": [[71.013802, 54.0], [81.034599, 38.0], [83.013802, 38.0], [85.029503, 30.0], [89.024399, 68.0], [93.034599, 61.0], [101.024498, 69.0], [108.021797, 81.0], [109.029602, 302.0], [113.024498, 54.0], [117.034698, 59.0], [119.035103, 48.0], [121.029602, 31.0], [123.045303, 435.0], [125.024498, 228.0], [133.029602, 54.0], [134.037506, 133.0], [135.045303, 43.0], [137.024506, 88.0], [149.024597, 49.0], [151.003799, 46.0], [152.011703, 105.0], [153.019394, 197.0], [161.024506, 42.0], [161.045593, 61.0], [162.032394, 52.0], [167.035004, 999.0], [168.0065, 247.0], [173.0457, 42.0], [179.035095, 31.0], [179.056107, 45.0], [181.014404, 43.0], [191.035095, 190.0], [191.056107, 32.0], [193.014297, 51.0], [202.078796, 227.0], [209.0457, 64.0], [231.102493, 40.0], [243.066299, 229.0], [269.045685, 34.0], [271.06131, 204.0], [272.069092, 320.0], [275.09259, 175.0], [287.092499, 405.0], [385.129211, 32.0], [403.102814, 29.0], [403.233612, 249.0], [449.108704, 588.0], [449.144989, 316.0], [449.275085, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 498.158 Da; putative annotation: N/A; putative formula: C32H22N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335586", "EXTRACTSCAN": "14047", "SCANS": "14047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ya-9400001000-9f4eb933860d5b75dd31"}, "peaks": [[50.1292, 115.0], [51.5462, 112.0], [59.013901, 999.0], [59.372898, 127.0], [60.282299, 113.0], [62.454899, 120.0], [67.018799, 185.0], [71.013802, 802.0], [71.368301, 113.0], [71.787804, 127.0], [75.3936, 116.0], [83.013702, 164.0], [84.2136, 119.0], [85.029602, 561.0], [87.008598, 464.0], [89.024597, 294.0], [97.029297, 192.0], [99.801498, 149.0], [113.017601, 128.0], [113.0242, 743.0], [121.703796, 130.0], [130.8591, 146.0], [131.035294, 210.0], [149.045197, 243.0], [151.061005, 460.0], [190.761902, 159.0], [265.092987, 267.0], [283.104004, 195.0], [303.640106, 183.0], [616.807678, 209.0], [647.208374, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 164.0628 Da; putative annotation: N/A; putative formula: C13H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335587", "EXTRACTSCAN": "14048", "SCANS": "14048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3916000000-46707e8970278001b4b0"}, "peaks": [[53.4114, 35.0], [54.075401, 34.0], [57.033699, 45.0], [64.451302, 37.0], [70.575897, 36.0], [71.013397, 60.0], [81.034302, 40.0], [83.013603, 94.0], [89.0242, 76.0], [97.851997, 43.0], [105.954697, 41.0], [107.014099, 82.0], [115.040298, 51.0], [123.93, 39.0], [125.024597, 337.0], [126.028, 77.0], [127.029602, 50.0], [151.003601, 213.0], [152.007294, 49.0], [153.008408, 80.0], [156.664902, 46.0], [169.014008, 105.0], [171.020004, 50.0], [179.055893, 100.0], [193.423706, 45.0], [206.994705, 75.0], [271.109589, 86.0], [333.07431, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic Acid (delta mass: 512.0809 Da; putative annotation: N/A; putative formula: C13H26N2O15P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:7756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335588", "EXTRACTSCAN": "14049", "SCANS": "14049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-1493000000-188dd61fee2c8d5adfeb"}, "peaks": [[52.707001, 44.0], [53.944099, 43.0], [59.013199, 62.0], [62.0009, 46.0], [64.939598, 48.0], [81.5401, 45.0], [84.232597, 48.0], [84.727997, 53.0], [89.792297, 49.0], [89.901398, 51.0], [97.758102, 51.0], [101.239197, 54.0], [101.528801, 51.0], [118.990997, 52.0], [125.024498, 231.0], [159.044403, 79.0], [161.024506, 67.0], [169.014099, 335.0], [179.035095, 54.0], [184.537094, 49.0], [189.019608, 97.0], [191.035004, 115.0], [191.056396, 65.0], [194.176605, 60.0], [201.019394, 103.0], [203.035294, 66.0], [209.621201, 54.0], [217.013596, 116.0], [226.998993, 80.0], [229.014496, 118.0], [231.029999, 77.0], [235.0242, 81.0], [239.337799, 54.0], [245.009201, 226.0], [247.024796, 233.0], [248.0625, 60.0], [249.040207, 114.0], [257.009613, 109.0], [261.004089, 138.0], [266.406708, 54.0], [270.129303, 57.0], [273.004211, 234.0], [275.019989, 541.0], [276.023285, 74.0], [298.983093, 157.0], [299.991394, 82.0], [300.998901, 999.0], [302.002686, 225.0], [494.793793, 58.0], [601.756104, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 718.2174 Da; putative annotation: N/A; putative formula: C51H31N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335589", "EXTRACTSCAN": "14050", "SCANS": "14050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9700011010-8b4266d7a7a8bfccf7ce"}, "peaks": [[57.2411, 30.0], [58.004501, 22.0], [59.012501, 392.0], [69.033203, 60.0], [69.576103, 22.0], [71.012497, 999.0], [72.991501, 45.0], [73.0243, 32.0], [73.028198, 428.0], [73.032204, 26.0], [76.5811, 19.0], [81.033096, 46.0], [83.012497, 134.0], [85.028198, 153.0], [87.007401, 77.0], [89.0177, 23.0], [89.023102, 440.0], [94.582298, 18.0], [94.587502, 37.0], [95.012604, 50.0], [97.028198, 396.0], [101.023201, 764.0], [101.0299, 18.0], [113.023201, 370.0], [115.038902, 50.0], [119.033798, 163.0], [120.402901, 19.0], [125.0233, 100.0], [127.038696, 28.0], [131.033997, 27.0], [143.033707, 226.0], [161.044601, 500.0], [179.055298, 447.0], [203.056, 19.0], [221.065002, 29.0], [293.087189, 37.0], [377.106689, 33.0], [395.119293, 266.0], [433.135315, 18.0], [437.128387, 28.0], [455.139191, 32.0], [515.161987, 513.0], [659.202881, 65.0], [689.104614, 31.0], [689.215271, 451.0], [731.220215, 50.0], [773.228882, 30.0], [791.248474, 41.0], [851.268127, 667.0], [897.266724, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of d-Dethiobiotin CollisionEnergy:102040 (delta mass: 62.0046 Da; putative annotation: N/A; putative formula: H3N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F2C_neg:scan:1904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335590", "EXTRACTSCAN": "14051", "SCANS": "14051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0290000000-f2cf574f94b11d08bd6c"}, "peaks": [[57.0336, 37.0], [59.012798, 38.0], [81.033302, 76.0], [83.049103, 31.0], [85.028503, 41.0], [94.935204, 42.0], [97.028297, 52.0], [107.048897, 35.0], [122.036102, 45.0], [123.044601, 115.0], [135.044098, 37.0], [135.080597, 39.0], [137.059799, 36.0], [142.991898, 32.0], [161.096695, 60.0], [163.075897, 34.0], [173.096298, 34.0], [187.0755, 32.0], [187.112305, 51.0], [189.0914, 60.0], [189.127808, 327.0], [190.130707, 34.0], [191.1073, 43.0], [192.9888, 256.0], [203.107193, 56.0], [203.143707, 36.0], [205.086899, 33.0], [205.123703, 70.0], [209.117996, 161.0], [213.128204, 999.0], [214.131699, 157.0], [215.107803, 101.0], [215.144104, 68.0], [216.990204, 42.0], [218.229401, 57.0], [231.1026, 150.0], [231.139008, 970.0], [232.142502, 183.0], [233.081802, 50.0], [233.118103, 374.0], [233.154205, 285.0], [234.122101, 51.0], [234.156006, 56.0], [247.133896, 67.0], [249.111099, 94.0], [259.097992, 39.0], [259.133698, 40.0], [275.093811, 83.0], [275.128906, 878.0], [275.164307, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-METHYLTYRAMINE (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301343_JF_TARA_TREC_SPE_DOM_010_Z00_PPL_1_Neg:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335591", "EXTRACTSCAN": "14052", "SCANS": "14052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-21a241ed416d3bb22b6c"}, "peaks": [[54.802399, 23.0], [68.7882, 26.0], [70.7379, 26.0], [86.032303, 32.0], [91.018303, 28.0], [94.0289, 46.0], [96.0448, 38.0], [108.044502, 138.0], [110.024101, 31.0], [122.0242, 32.0], [122.060501, 99.0], [124.040199, 31.0], [138.054794, 48.0], [150.018906, 94.0], [150.031006, 34.0], [150.055099, 265.0], [150.091705, 999.0], [152.035294, 34.0], [157.3582, 28.0], [161.048706, 32.0], [176.034897, 31.0], [176.071594, 114.0], [194.044907, 146.0], [194.081207, 400.0], [194.116806, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 161.0693 Da; putative annotation: N/A; putative formula: C7H15NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_15_HILICneg:scan:13226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335592", "EXTRACTSCAN": "14053", "SCANS": "14053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05w0-9400000000-f896d14eed2603cf25bf"}, "peaks": [[59.014099, 979.0], [71.014297, 448.0], [73.0299, 221.0], [73.173401, 172.0], [76.343697, 157.0], [89.024498, 999.0], [101.024803, 299.0], [119.035698, 345.0], [123.111, 162.0], [176.947693, 168.0], [179.0569, 376.0], [266.756104, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sotalol (delta mass: 226.0656 Da; putative annotation: N/A; putative formula: C13H11N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335593", "EXTRACTSCAN": "14054", "SCANS": "14054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0391000000-a47bad01f68cd028c91f"}, "peaks": [[85.768303, 32.0], [89.023499, 40.0], [111.615501, 38.0], [113.024002, 36.0], [120.089699, 35.0], [124.436501, 35.0], [136.039703, 91.0], [148.750397, 169.0], [148.7603, 56.0], [148.770096, 39.0], [152.070602, 122.0], [173.536102, 145.0], [179.034103, 43.0], [214.072998, 45.0], [238.073807, 92.0], [243.113007, 216.0], [253.097702, 265.0], [255.112305, 103.0], [267.112793, 113.0], [270.11261, 46.0], [271.107788, 999.0], [272.110291, 108.0], [285.123413, 103.0], [295.107391, 118.0], [313.118805, 166.0], [314.123688, 34.0], [343.127411, 49.0], [373.136902, 55.0], [417.077087, 45.0], [433.1604, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 372.1492 Da; putative annotation: N/A; putative formula: C11H24N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_BG11_01_3289:scan:411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335594", "EXTRACTSCAN": "14055", "SCANS": "14055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0309500000-2e7edaf4dca84df9c485"}, "peaks": [[139.040802, 39.0], [159.042892, 132.0], [161.021896, 97.0], [161.063004, 62.0], [165.052994, 217.0], [188.770004, 94.0], [189.084, 88.0], [307.091888, 107.0], [309.110687, 90.0], [309.502014, 110.0], [310.0112, 25.0], [310.497986, 28.0], [311.440308, 52.0], [328.122894, 96.0], [341.141388, 721.0], [342.141998, 196.0], [343.158813, 237.0], [373.166901, 154.0], [373.186615, 150.0], [402.161011, 87.0], [402.536987, 53.0], [403.179199, 999.0], [457.981506, 47.0], [533.035278, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 136.0526 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_067:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335595", "EXTRACTSCAN": "14056", "SCANS": "14056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-8900000000-531fe9088f0b046bba45"}, "peaks": [[57.034401, 458.0], [59.013401, 999.0], [71.013496, 484.0], [71.050301, 309.0], [72.992599, 879.0], [73.029404, 441.0], [83.050003, 315.0], [85.029404, 343.0], [87.008598, 762.0], [87.045197, 298.0], [97.028801, 304.0], [99.045097, 289.0], [101.023804, 253.0], [109.064697, 269.0], [111.044701, 446.0], [111.080803, 222.0], [115.038498, 288.0], [121.066597, 472.0], [123.045303, 271.0], [123.082603, 399.0], [125.060303, 414.0], [132.391602, 236.0], [135.082596, 592.0], [137.060104, 452.0], [151.077805, 244.0], [153.052505, 279.0], [153.092606, 255.0], [161.098099, 659.0], [179.071304, 250.0], [179.106903, 351.0], [223.096497, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 318.2193 Da; putative annotation: N/A; putative formula: C20H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335596", "EXTRACTSCAN": "14057", "SCANS": "14057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900080000-9fb18213288a2ee92e54"}, "peaks": [[50.2845, 27.0], [56.268799, 29.0], [56.8083, 82.0], [56.812401, 79.0], [59.0135, 125.0], [59.0457, 27.0], [59.827099, 30.0], [60.504799, 33.0], [62.411999, 25.0], [67.513298, 31.0], [71.013603, 169.0], [72.992996, 123.0], [74.205002, 28.0], [75.008698, 303.0], [79.957199, 77.0], [82.895599, 28.0], [85.029503, 243.0], [85.975601, 30.0], [87.008698, 80.0], [89.0243, 135.0], [99.008698, 72.0], [101.024399, 52.0], [103.003502, 121.0], [113.024498, 634.0], [116.010902, 45.0], [116.615402, 31.0], [123.489502, 36.0], [128.946701, 32.0], [129.019104, 55.0], [131.035004, 57.0], [157.013504, 43.0], [164.574493, 33.0], [175.024094, 165.0], [177.0923, 34.0], [186.432495, 37.0], [187.133499, 78.0], [193.035294, 568.0], [335.223297, 103.0], [350.831909, 32.0], [393.229095, 61.0], [401.764099, 39.0], [443.043488, 135.0], [511.258698, 904.0], [511.287292, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 442.1129 Da; putative annotation: N/A; putative formula: C20H18N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_B_Nov_m1:scan:1098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335597", "EXTRACTSCAN": "14058", "SCANS": "14058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-4920000000-54d5bbc041bdb9788bca"}, "peaks": [[55.014, 46.0], [57.029499, 153.0], [59.008701, 126.0], [71.008499, 38.0], [78.954697, 56.0], [79.953003, 53.0], [80.961403, 42.0], [81.0308, 138.0], [83.010002, 211.0], [85.0261, 880.0], [86.029503, 49.0], [96.007599, 48.0], [99.044197, 173.0], [106.005203, 38.0], [111.007797, 447.0], [113.034599, 31.0], [121.028503, 345.0], [123.007896, 80.0], [123.044296, 34.0], [127.0392, 373.0], [128.034393, 54.0], [129.018402, 330.0], [130.086395, 85.0], [137.023499, 31.0], [138.031494, 71.0], [139.002899, 63.0], [149.023499, 74.0], [151.039307, 139.0], [153.054993, 249.0], [154.058502, 33.0], [164.047394, 37.0], [165.054703, 44.0], [166.062897, 39.0], [166.997696, 43.0], [171.0289, 111.0], [182.021393, 184.0], [197.044998, 999.0], [198.048599, 114.0], [215.019501, 55.0], [223.061005, 101.0], [224.064499, 33.0], [225.076401, 365.0], [226.0793, 42.0], [237.076202, 52.0], [265.071686, 196.0], [266.075195, 36.0], [293.10321, 164.0], [294.106598, 32.0], [309.062012, 31.0], [353.050812, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 1234.524 Da; putative annotation: N/A; putative formula: C67H70N12O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1397.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:2748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335598", "EXTRACTSCAN": "14059", "SCANS": "14059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9800000000-38cee5dd47e46b937328"}, "peaks": [[51.900799, 40.0], [52.2649, 42.0], [59.012199, 999.0], [67.4207, 45.0], [70.749603, 57.0], [71.012199, 489.0], [72.991501, 59.0], [73.028, 178.0], [73.162498, 46.0], [73.809998, 50.0], [75.366096, 47.0], [85.027901, 449.0], [87.007202, 579.0], [89.022797, 372.0], [91.863899, 180.0], [91.869202, 70.0], [97.027901, 108.0], [99.007202, 171.0], [101.022797, 463.0], [103.038597, 234.0], [103.357498, 50.0], [106.641403, 45.0], [109.028297, 76.0], [112.984299, 88.0], [113.022797, 561.0], [115.038803, 73.0], [119.033798, 196.0], [124.015099, 98.0], [125.022903, 224.0], [127.038597, 507.0], [131.033707, 113.0], [137.023605, 94.0], [143.034302, 279.0], [145.049194, 175.0], [161.044601, 79.0], [163.060104, 330.0], [170.741898, 51.0], [205.071106, 127.0], [219.949402, 48.0], [231.086899, 61.0], [288.895599, 56.0], [398.231506, 60.0], [494.76889, 64.0], [562.71228, 65.0], [563.362915, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 1072.5453 Da; putative annotation: N/A; putative formula: C51H72N14O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1221.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:1742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335599", "EXTRACTSCAN": "14060", "SCANS": "14060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8913100000-e16557aebcc996086610"}, "peaks": [[56.025002, 170.0], [59.012299, 252.0], [68.258301, 198.0], [71.012398, 480.0], [72.5299, 203.0], [73.028099, 471.0], [83.018204, 220.0], [85.028198, 617.0], [89.023102, 634.0], [96.678101, 184.0], [101.023003, 999.0], [112.984398, 250.0], [113.023003, 611.0], [131.0336, 558.0], [143.033493, 334.0], [145.0495, 517.0], [163.729294, 224.0], [180.424606, 236.0], [287.100891, 218.0], [295.198608, 219.0], [335.141205, 216.0], [337.11441, 820.0], [345.257904, 234.0], [469.343994, 254.0], [498.307404, 267.0], [886.066711, 265.0], [1079.473022, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isosulochrin (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:1543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335600", "EXTRACTSCAN": "14061", "SCANS": "14061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1954000000-ee4247a4e3f956dce9b5"}, "peaks": [[53.6698, 26.0], [55.804199, 30.0], [57.336399, 33.0], [59.700901, 29.0], [63.424599, 30.0], [66.518303, 33.0], [69.7864, 34.0], [69.925102, 33.0], [105.033203, 83.0], [123.0439, 547.0], [149.011398, 70.0], [149.023193, 947.0], [156.625793, 40.0], [167.034698, 52.0], [181.0495, 377.0], [220.549103, 45.0], [253.578995, 36.0], [255.066498, 101.0], [271.963989, 38.0], [284.031891, 173.0], [299.055695, 999.0], [313.070496, 66.0], [331.082489, 634.0], [339.037415, 143.0], [367.02951, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 440.3299 Da; putative annotation: N/A; putative formula: C30H40N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_3:scan:3957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335601", "EXTRACTSCAN": "14062", "SCANS": "14062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300201000-7a4f77b3fbf90229a4d5"}, "peaks": [[52.319599, 15.0], [54.287899, 17.0], [59.012402, 999.0], [59.726299, 16.0], [60.905998, 18.0], [62.141998, 18.0], [69.033302, 28.0], [71.012398, 315.0], [73.028, 180.0], [81.474602, 19.0], [83.012398, 220.0], [85.028099, 52.0], [89.022903, 126.0], [101.023102, 261.0], [111.054604, 18.0], [112.984497, 37.0], [113.023201, 140.0], [118.494301, 19.0], [131.0336, 52.0], [145.028503, 131.0], [163.038895, 58.0], [193.951797, 20.0], [296.821808, 19.0], [372.041199, 19.0], [405.707397, 21.0], [457.332092, 248.0], [475.342194, 205.0], [559.358826, 22.0], [649.395874, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(4-Hydroxyphenyl)propionic acid (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d0:scan:873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335602", "EXTRACTSCAN": "14063", "SCANS": "14063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-12491eef0509ccaba2a0"}, "peaks": [[59.012402, 48.0], [61.351398, 13.0], [82.154602, 12.0], [83.023903, 16.0], [93.033501, 30.0], [121.028198, 21.0], [121.064697, 65.0], [128.430405, 17.0], [130.089798, 17.0], [160.917801, 28.0], [165.054901, 999.0], [166.059204, 27.0], [187.036804, 236.0], [189.054794, 28.0], [233.044907, 56.0], [233.083206, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,5-trimethoxybenzoic acid (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335603", "EXTRACTSCAN": "14064", "SCANS": "14064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-2950000000-d235aa7cae44831e929a"}, "peaks": [[59.012402, 77.0], [60.7631, 21.0], [61.987099, 21.0], [66.227303, 20.0], [67.329399, 23.0], [72.767899, 28.0], [79.955902, 416.0], [80.963799, 79.0], [83.015602, 21.0], [85.028099, 57.0], [96.958504, 31.0], [103.186401, 24.0], [117.033401, 47.0], [119.048798, 172.0], [126.4813, 23.0], [135.044403, 47.0], [137.022598, 30.0], [137.059204, 30.0], [139.039001, 125.0], [145.028397, 409.0], [149.059006, 25.0], [151.038803, 197.0], [152.046707, 91.0], [156.051697, 28.0], [163.0392, 95.0], [165.041, 27.0], [165.054901, 60.0], [167.034897, 26.0], [167.070496, 754.0], [167.081299, 19.0], [173.535904, 23.0], [193.049805, 147.0], [210.968903, 130.0], [211.040497, 42.0], [211.060501, 999.0], [240.122498, 27.0], [290.924988, 52.0], [291.019012, 190.0], [291.045288, 33.0], [291.085693, 39.0], [291.11499, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 176.0478 Da; putative annotation: N/A; putative formula: C3H8N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:10481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335604", "EXTRACTSCAN": "14065", "SCANS": "14065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003i-2921000000-4a439d7f27c56feaf831"}, "peaks": [[59.013199, 76.0], [66.325996, 66.0], [71.013397, 77.0], [72.314499, 65.0], [80.611504, 69.0], [83.050003, 778.0], [85.029297, 69.0], [90.226402, 61.0], [91.914597, 77.0], [105.155197, 59.0], [105.626999, 69.0], [114.137802, 62.0], [116.4981, 63.0], [119.050201, 128.0], [121.029602, 378.0], [125.024597, 75.0], [134.037292, 101.0], [136.120407, 66.0], [140.101196, 73.0], [141.832001, 64.0], [145.029404, 216.0], [159.554993, 70.0], [160.016403, 126.0], [161.024796, 119.0], [163.0401, 196.0], [163.770096, 66.0], [169.014099, 153.0], [175.039902, 714.0], [177.056198, 107.0], [177.235199, 77.0], [179.034897, 177.0], [189.091995, 999.0], [190.095306, 119.0], [193.050293, 359.0], [203.034897, 154.0], [205.0504, 132.0], [205.086899, 257.0], [217.050903, 227.0], [227.386902, 65.0], [235.061005, 154.0], [241.044296, 82.0], [265.071198, 216.0], [267.751709, 70.0], [300.995087, 70.0], [311.128815, 419.0], [312.133209, 91.0], [325.092499, 118.0], [410.283508, 77.0], [455.552399, 82.0], [628.872925, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 210.1126 Da; putative annotation: N/A; putative formula: C2H14N10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8497:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335605", "EXTRACTSCAN": "14066", "SCANS": "14066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2924203310-c582ea5d043ccc3e34cd"}, "peaks": [[71.0168, 111.0], [85.0326, 71.0], [89.026199, 128.0], [91.512199, 67.0], [99.045403, 589.0], [101.0242, 156.0], [113.025002, 999.0], [113.061302, 126.0], [114.028297, 94.0], [119.038101, 82.0], [129.019196, 104.0], [141.057999, 97.0], [143.035599, 229.0], [159.031799, 66.0], [161.044098, 565.0], [162.052094, 109.0], [179.057007, 482.0], [189.078506, 107.0], [201.069305, 83.0], [203.055298, 208.0], [221.066696, 272.0], [231.054703, 84.0], [263.076599, 229.0], [287.067902, 71.0], [303.104889, 86.0], [303.139709, 97.0], [305.089905, 218.0], [311.093201, 71.0], [323.103394, 511.0], [341.111115, 265.0], [368.151611, 80.0], [383.120605, 154.0], [397.974792, 77.0], [429.060486, 106.0], [467.139587, 261.0], [468.154785, 125.0], [469.155212, 68.0], [485.151886, 476.0], [503.155701, 67.0], [567.207581, 67.0], [585.18512, 135.0], [629.194275, 488.0], [629.856384, 83.0], [647.202209, 460.0], [648.216187, 128.0], [729.243713, 826.0], [730.244507, 261.0], [747.263672, 322.0], [829.315979, 446.0], [831.356628, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 326.1153 Da; putative annotation: N/A; putative formula: C19H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H5:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335606", "EXTRACTSCAN": "14067", "SCANS": "14067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9576030000-bf25a5904e6c24d9fe4f"}, "peaks": [[53.757999, 53.0], [59.013199, 456.0], [59.862801, 52.0], [66.274902, 59.0], [71.013199, 306.0], [71.763802, 73.0], [73.028801, 256.0], [79.0093, 72.0], [85.029198, 99.0], [87.008598, 148.0], [89.0242, 300.0], [92.020302, 57.0], [99.008003, 63.0], [101.024101, 268.0], [113.0242, 152.0], [118.924004, 88.0], [119.0354, 88.0], [131.035004, 155.0], [136.539795, 64.0], [161.046097, 179.0], [180.059998, 61.0], [197.061203, 90.0], [203.095093, 60.0], [211.076599, 76.0], [221.067398, 71.0], [239.071899, 92.0], [251.071304, 366.0], [252.079193, 150.0], [253.088303, 191.0], [271.098785, 180.0], [283.0979, 365.0], [307.097595, 206.0], [321.050995, 72.0], [325.108185, 999.0], [343.117798, 79.0], [394.707092, 75.0], [505.17099, 740.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 112.0393 Da; putative annotation: N/A; putative formula: C3H4N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-ACR12b:scan:7006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335607", "EXTRACTSCAN": "14068", "SCANS": "14068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-6290000000-8d1269514f307e8b1375"}, "peaks": [[57.032902, 32.0], [59.0121, 67.0], [71.012199, 65.0], [73.027901, 14.0], [84.020103, 11.0], [85.023499, 11.0], [85.027802, 342.0], [86.031197, 74.0], [87.007202, 30.0], [87.032204, 40.0], [89.022797, 58.0], [92.1875, 13.0], [92.192596, 21.0], [96.953598, 13.0], [96.958504, 836.0], [98.954201, 39.0], [98.962196, 12.0], [101.022903, 49.0], [111.007202, 12.0], [113.022903, 19.0], [113.059502, 24.0], [119.0336, 29.0], [129.018005, 36.0], [131.069901, 241.0], [133.012802, 16.0], [147.028793, 24.0], [152.070099, 19.0], [156.9207, 12.0], [168.979507, 19.0], [173.080994, 14.0], [191.018494, 94.0], [192.021606, 66.0], [193.0233, 119.0], [209.029495, 213.0], [210.0327, 148.0], [211.033997, 327.0], [241.001801, 218.0], [245.175507, 13.0], [259.012695, 999.0], [291.126312, 87.0], [293.123993, 467.0], [345.603912, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 326.1727 Da; putative annotation: N/A; putative formula: C17H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-ACR24c:scan:6392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335608", "EXTRACTSCAN": "14069", "SCANS": "14069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9400000000-50e226c37ff8af0c02c6"}, "peaks": [[58.004398, 85.0], [59.012199, 631.0], [62.950699, 57.0], [65.414703, 74.0], [71.012199, 999.0], [72.9916, 103.0], [73.027802, 71.0], [77.688904, 65.0], [80.086601, 106.0], [83.711098, 82.0], [85.027802, 296.0], [87.007202, 235.0], [87.092697, 70.0], [87.234596, 71.0], [89.022797, 626.0], [92.188698, 104.0], [92.193398, 83.0], [96.958504, 280.0], [99.043602, 90.0], [101.022797, 621.0], [103.474098, 84.0], [113.022697, 457.0], [119.033302, 250.0], [143.069595, 112.0], [154.4216, 80.0], [156.968201, 143.0], [161.043701, 125.0], [162.957397, 70.0], [179.033798, 71.0], [253.849701, 73.0], [287.697815, 79.0], [324.655396, 94.0], [415.161896, 326.0], [415.206512, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 130.0264 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B2:scan:976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335609", "EXTRACTSCAN": "14070", "SCANS": "14070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9311111000-678f8746ba10dbc69d7a"}, "peaks": [[51.1143, 188.0], [54.937302, 210.0], [59.013302, 966.0], [63.188499, 206.0], [71.013496, 634.0], [73.029099, 295.0], [89.024399, 999.0], [99.009003, 750.0], [101.024597, 711.0], [113.024597, 312.0], [119.035896, 262.0], [134.446594, 248.0], [236.088303, 297.0], [295.135803, 408.0], [308.494202, 261.0], [312.779114, 330.0], [371.227112, 292.0], [451.781311, 268.0], [475.19809, 366.0], [530.647522, 293.0], [545.769226, 254.0], [605.224182, 660.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 208.0598 Da; putative annotation: N/A; putative formula: C8H8N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335610", "EXTRACTSCAN": "14071", "SCANS": "14071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-8900000000-2f455b80265e884e1dfd"}, "peaks": [[59.012402, 164.0], [61.9869, 125.0], [62.0354, 17.0], [71.012398, 211.0], [73.028297, 18.0], [79.570503, 17.0], [82.004204, 19.0], [89.023102, 999.0], [92.659599, 35.0], [101.023201, 366.0], [113.023201, 119.0], [113.093803, 20.0], [119.033997, 43.0], [131.033997, 231.0], [149.044693, 634.0], [191.055695, 293.0], [215.955597, 17.0], [225.1539, 21.0], [225.212204, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 58.0101 Da; putative annotation: N/A; putative formula: CH3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1698_Ld1s_spleen_P79_2_20200815065637:scan:92", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335611", "EXTRACTSCAN": "14072", "SCANS": "14072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0691-9432000000-2fc64b0816f13d37f8cc"}, "peaks": [[51.059101, 31.0], [52.948601, 28.0], [53.508999, 32.0], [56.382702, 34.0], [66.717003, 31.0], [69.909103, 98.0], [69.912903, 60.0], [71.0084, 100.0], [74.5271, 29.0], [78.954803, 706.0], [83.009903, 79.0], [87.005798, 39.0], [90.615097, 32.0], [95.0121, 74.0], [96.535698, 44.0], [96.541199, 51.0], [96.962402, 40.0], [96.968697, 999.0], [108.466797, 30.0], [115.0028, 418.0], [124.005898, 95.0], [138.979095, 65.0], [139.002304, 32.0], [147.0289, 83.0], [159.009705, 328.0], [160.961304, 65.0], [168.990295, 50.0], [201.020706, 407.0], [219.030197, 42.0], [242.070404, 32.0], [242.406906, 31.0], [259.022003, 337.0], [316.980194, 55.0], [316.991913, 53.0], [317.032104, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 756.4307 Da; putative annotation: N/A; putative formula: C50H61O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335612", "EXTRACTSCAN": "14073", "SCANS": "14073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9800000010-ee6d95c51967083ce8f7"}, "peaks": [[64.009697, 14.0], [69.0336, 25.0], [71.012901, 727.0], [72.991898, 33.0], [73.028397, 42.0], [83.012901, 62.0], [85.028603, 139.0], [87.007698, 34.0], [88.960297, 16.0], [89.023399, 999.0], [89.0289, 23.0], [95.012703, 62.0], [97.028099, 48.0], [101.023399, 517.0], [113.023499, 429.0], [119.034203, 156.0], [122.695801, 17.0], [125.023201, 67.0], [131.034302, 107.0], [137.023407, 27.0], [142.026001, 78.0], [143.034302, 185.0], [149.044601, 76.0], [150.757095, 16.0], [161.044693, 217.0], [179.055801, 82.0], [179.445602, 16.0], [303.139313, 47.0], [303.176605, 28.0], [385.309601, 28.0], [511.344696, 76.0], [709.42218, 131.0], [721.412476, 24.0], [723.343201, 20.0], [739.429382, 37.0], [792.480103, 19.0], [871.471802, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 788.3672 Da; putative annotation: N/A; putative formula: C47H52N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335613", "EXTRACTSCAN": "14074", "SCANS": "14074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9712000000-f19056b5703bae9d57a3"}, "peaks": [[50.397999, 170.0], [59.012901, 970.0], [63.578602, 239.0], [71.013199, 999.0], [74.737099, 206.0], [85.0289, 458.0], [89.023903, 660.0], [101.0242, 683.0], [113.024399, 644.0], [119.0354, 326.0], [125.0243, 331.0], [134.148102, 237.0], [167.342896, 229.0], [179.056305, 248.0], [193.959106, 233.0], [221.066605, 511.0], [314.9823, 220.0], [323.681091, 249.0], [360.334595, 258.0], [372.74469, 255.0], [662.364929, 329.0], [865.014893, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 406.2388 Da; putative annotation: N/A; putative formula: C23H34O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:5732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335614", "EXTRACTSCAN": "14075", "SCANS": "14075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbl-9600020000-1650aef5deb76149a145"}, "peaks": [[55.325401, 33.0], [59.014198, 999.0], [71.014099, 765.0], [73.029701, 284.0], [83.014603, 150.0], [85.0299, 290.0], [89.025002, 215.0], [95.014503, 52.0], [99.009804, 61.0], [101.024803, 788.0], [112.758698, 38.0], [113.025002, 491.0], [119.036003, 92.0], [125.025803, 88.0], [143.036606, 79.0], [159.030502, 55.0], [161.046997, 337.0], [221.067795, 37.0], [286.964508, 39.0], [381.228485, 239.0], [543.282593, 550.0], [585.297913, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 25.0304 Da; putative annotation: N/A; putative formula: C2H3NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "150.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_1:scan:9435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335615", "EXTRACTSCAN": "14076", "SCANS": "14076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-6900000000-e54d4bcb7e059bc8f4ed"}, "peaks": [[57.335098, 175.0], [67.028801, 354.0], [70.445297, 194.0], [72.868301, 453.0], [80.7612, 189.0], [81.044197, 409.0], [83.0243, 252.0], [88.719803, 215.0], [106.039803, 260.0], [109.039101, 393.0], [111.018799, 299.0], [122.035797, 369.0], [125.034401, 830.0], [134.034302, 999.0], [137.018997, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-2-ol (delta mass: 27.0104 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1699_Ld1s_spleen_P79_2_20200814200514:scan:865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335616", "EXTRACTSCAN": "14077", "SCANS": "14077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-2dde3e83957b7a129556"}, "peaks": [[59.008499, 12.0], [67.024498, 77.0], [69.716003, 36.0], [69.929298, 11.0], [73.6381, 12.0], [78.954803, 103.0], [79.440399, 12.0], [79.952904, 36.0], [85.900497, 10.0], [96.537697, 24.0], [96.9683, 13.0], [98.955704, 18.0], [102.955803, 11.0], [104.994904, 15.0], [107.0494, 31.0], [114.951202, 18.0], [116.0495, 47.0], [116.350601, 12.0], [127.075699, 40.0], [127.086304, 11.0], [134.266907, 11.0], [144.044601, 999.0], [171.010605, 146.0], [171.055496, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:HLB_aH2O_NEG_2:scan:575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335617", "EXTRACTSCAN": "14078", "SCANS": "14078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j59-0900000000-cc6b696f361ca3073c16"}, "peaks": [[59.012901, 305.0], [80.0494, 192.0], [81.033401, 143.0], [109.028297, 142.0], [123.044098, 259.0], [123.054802, 224.0], [123.080399, 507.0], [125.059601, 161.0], [136.015701, 338.0], [138.963593, 192.0], [141.700806, 143.0], [148.015305, 395.0], [151.0392, 544.0], [153.054596, 527.0], [163.039093, 859.0], [166.958099, 155.0], [167.070404, 999.0], [174.509598, 131.0], [181.050797, 818.0], [182.954193, 184.0], [186.376694, 157.0], [189.190598, 129.0], [211.060806, 660.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_24:1) - N-[1,3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 46.3604 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "692.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:8318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335618", "EXTRACTSCAN": "14079", "SCANS": "14079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-0049004000-0c3860aa3198ddd01c39"}, "peaks": [[237.222198, 355.0], [238.226303, 17.0], [239.238403, 11.0], [250.254303, 15.0], [263.23819, 327.0], [264.241608, 13.0], [266.248413, 37.0], [268.263885, 36.0], [298.274994, 27.0], [347.332092, 240.0], [348.336304, 19.0], [364.358704, 244.0], [365.342285, 164.0], [366.344788, 11.0], [390.374207, 999.0], [391.377899, 62.0], [406.368988, 163.0], [407.374298, 11.0], [598.593628, 66.0], [614.588318, 106.0], [616.603271, 170.0], [617.608582, 20.0], [646.61438, 471.0], [647.617493, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 836.5253 Da; putative annotation: N/A; putative formula: C55H64N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1672.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_6gi_neg:scan:10899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335619", "EXTRACTSCAN": "14080", "SCANS": "14080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0090110050-ed3cfb43cbffffbd956e"}, "peaks": [[152.994293, 108.0], [222.999207, 96.0], [241.009705, 376.0], [255.230606, 379.0], [259.019714, 32.0], [281.245789, 551.0], [297.035187, 72.0], [315.046112, 22.0], [391.222198, 30.0], [417.237488, 228.0], [435.247101, 18.0], [553.274292, 45.0], [579.288696, 226.0], [597.298584, 50.0], [835.5271, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 168.0184 Da; putative annotation: N/A; putative formula: C7N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:81", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335620", "EXTRACTSCAN": "14081", "SCANS": "14081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9513000000-45ec63b1f236521520f5"}, "peaks": [[52.3386, 128.0], [59.012501, 639.0], [65.363998, 140.0], [69.5718, 620.0], [71.012497, 599.0], [75.007797, 137.0], [78.957603, 452.0], [87.007599, 130.0], [89.023201, 411.0], [90.482002, 124.0], [96.777802, 290.0], [101.023003, 503.0], [113.022797, 249.0], [125.023804, 194.0], [136.455902, 161.0], [149.044098, 470.0], [173.735199, 128.0], [179.055206, 255.0], [195.049698, 199.0], [274.881012, 428.0], [284.842804, 145.0], [292.891113, 241.0], [309.082886, 172.0], [311.104492, 145.0], [347.010986, 134.0], [347.07019, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 430.1633 Da; putative annotation: N/A; putative formula: C26H27N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_162_EF2-RtExud-NO3-Nfree-w5-12h_2__465:scan:5358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335621", "EXTRACTSCAN": "14082", "SCANS": "14082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5980000000-fad99a7a2fbdf6c6e0d1"}, "peaks": [[59.012501, 38.0], [71.012604, 90.0], [72.991798, 178.0], [73.028297, 197.0], [83.012604, 46.0], [85.028297, 153.0], [95.012497, 27.0], [99.007698, 35.0], [100.015503, 34.0], [101.023499, 71.0], [113.0233, 392.0], [129.017899, 125.0], [131.033798, 236.0], [157.012405, 60.0], [175.022903, 227.0], [189.039001, 12.0], [207.048996, 999.0], [281.0849, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 304.7811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000785:scan:3204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335622", "EXTRACTSCAN": "14083", "SCANS": "14083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4335009000-57e4840f3608795ae8e2"}, "peaks": [[59.012402, 91.0], [66.183502, 119.0], [66.185303, 12.0], [71.012398, 25.0], [73.847801, 12.0], [78.076698, 12.0], [78.917397, 41.0], [78.957703, 123.0], [89.023003, 112.0], [95.748299, 11.0], [96.968002, 15.0], [97.630302, 12.0], [101.023003, 25.0], [113.022797, 16.0], [119.033501, 55.0], [143.034103, 18.0], [152.9944, 133.0], [161.0439, 51.0], [164.997101, 12.0], [179.055695, 138.0], [181.086395, 21.0], [182.089096, 15.0], [227.201004, 16.0], [253.2173, 44.0], [255.2323, 82.0], [279.232208, 46.0], [280.237396, 11.0], [281.247711, 127.0], [282.252808, 24.0], [283.263, 45.0], [303.232208, 60.0], [307.263702, 14.0], [311.17041, 12.0], [324.157501, 12.0], [325.203491, 14.0], [326.019989, 12.0], [327.218109, 42.0], [341.10849, 481.0], [342.111389, 22.0], [360.318115, 11.0], [389.210388, 12.0], [391.224701, 23.0], [417.240509, 13.0], [418.85791, 13.0], [503.0495, 12.0], [537.988586, 13.0], [568.395203, 14.0], [626.483887, 12.0], [645.388916, 999.0], [645.504822, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 296.1622 Da; putative annotation: N/A; putative formula: C16H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335623", "EXTRACTSCAN": "14084", "SCANS": "14084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9402100000-1ac6096e78d4d25f44b3"}, "peaks": [[52.415699, 20.0], [55.0182, 38.0], [57.033798, 38.0], [59.0131, 999.0], [61.987598, 187.0], [65.280701, 20.0], [65.427803, 21.0], [67.222504, 20.0], [68.834702, 20.0], [71.013298, 593.0], [72.992401, 27.0], [73.028999, 145.0], [75.008301, 23.0], [78.544403, 21.0], [83.013397, 94.0], [85.029198, 307.0], [85.182503, 20.0], [87.0084, 32.0], [89.024002, 67.0], [95.013702, 42.0], [99.0084, 107.0], [101.024399, 372.0], [113.0243, 226.0], [123.045502, 25.0], [125.023903, 29.0], [129.055298, 34.0], [131.034897, 394.0], [161.045502, 245.0], [214.266205, 22.0], [313.16571, 740.0], [330.16449, 23.0], [367.747406, 24.0], [445.207611, 512.0], [505.351288, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 85.0161 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_97RM_GW-9591-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run844:scan:776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335624", "EXTRACTSCAN": "14085", "SCANS": "14085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9200100000-53cf19c7be80c59c1eaa"}, "peaks": [[71.013397, 17.0], [82.954002, 21.0], [83.049896, 36.0], [84.008904, 999.0], [109.029404, 22.0], [111.045197, 30.0], [121.0299, 10.0], [123.045197, 94.0], [137.024506, 33.0], [155.035004, 77.0], [161.0457, 63.0], [285.098999, 11.0], [317.088715, 19.0], [423.130005, 147.0], [508.146393, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 309.1587 Da; putative annotation: N/A; putative formula: C17H27NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:2524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335625", "EXTRACTSCAN": "14086", "SCANS": "14086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r29-0973000000-7504510257adf350d5c2"}, "peaks": [[127.049896, 227.0], [127.051201, 294.0], [127.052597, 227.0], [128.032104, 334.0], [128.033493, 627.0], [128.034897, 909.0], [128.036301, 819.0], [128.037598, 502.0], [128.039001, 207.0], [143.042999, 309.0], [143.044601, 520.0], [143.046204, 641.0], [143.047897, 476.0], [143.0495, 268.0], [160.003693, 449.0], [160.0056, 748.0], [160.007599, 910.0], [160.009506, 669.0], [160.011398, 374.0], [179.044495, 235.0], [179.046707, 264.0], [179.048996, 183.0], [210.081802, 195.0], [210.084702, 364.0], [210.087601, 520.0], [210.090393, 456.0], [210.093307, 277.0], [254.069397, 330.0], [254.073196, 634.0], [254.077103, 934.0], [254.080902, 858.0], [254.084793, 532.0], [254.088593, 231.0], [272.080597, 276.0], [272.084808, 473.0], [272.089111, 610.0], [272.093414, 469.0], [272.097595, 272.0], [286.100891, 184.0], [286.105499, 210.0], [288.061615, 248.0], [288.066315, 312.0], [288.070892, 235.0], [306.066589, 457.0], [306.071686, 779.0], [306.076813, 999.0], [306.081787, 766.0], [306.086914, 444.0], [320.089813, 193.0], [320.095215, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Gly (delta mass: 43.9122 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_2_NEG_C18:scan:2783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335626", "EXTRACTSCAN": "14087", "SCANS": "14087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-3900000000-3806aaf1509c5f42f1e3"}, "peaks": [[58.029499, 212.0], [63.456902, 49.0], [72.355797, 46.0], [74.024498, 617.0], [82.065903, 63.0], [82.985901, 57.0], [100.9338, 55.0], [101.9338, 74.0], [115.439003, 51.0], [139.087402, 95.0], [141.959305, 45.0], [143.118805, 766.0], [156.894897, 79.0], [158.892899, 57.0], [169.098206, 257.0], [178.282196, 142.0], [185.014801, 130.0], [187.108704, 999.0], [203.024796, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 656.4873 Da; putative annotation: N/A; putative formula: C38H72O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.533000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335627", "EXTRACTSCAN": "14088", "SCANS": "14088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-6980200000-4c038460a140fa7f5e12"}, "peaks": [[59.012901, 612.0], [59.817299, 146.0], [71.013, 623.0], [87.007797, 190.0], [89.023499, 637.0], [101.023697, 378.0], [112.984802, 222.0], [113.023804, 303.0], [114.522697, 153.0], [115.7117, 147.0], [115.919998, 193.0], [119.034103, 369.0], [131.034103, 298.0], [137.706299, 154.0], [161.045197, 525.0], [179.055206, 486.0], [217.457001, 851.0], [221.067093, 944.0], [225.184998, 999.0], [270.243591, 157.0], [303.304413, 183.0], [437.438507, 505.0], [438.444, 161.0], [448.985901, 145.0], [673.031677, 141.0], [674.004395, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 226.9292 Da; putative annotation: N/A; putative formula: C6HN3OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.954000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC164:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335628", "EXTRACTSCAN": "14089", "SCANS": "14089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-8935000000-8dcd949dc3318a1bc5dd"}, "peaks": [[59.012402, 333.0], [71.012299, 269.0], [75.007202, 67.0], [83.048798, 135.0], [83.305099, 59.0], [85.027901, 443.0], [87.007301, 97.0], [91.9039, 119.0], [91.908897, 73.0], [92.926697, 98.0], [95.012398, 107.0], [95.349602, 70.0], [99.007401, 233.0], [113.023003, 999.0], [115.002502, 68.0], [131.036896, 104.0], [146.060394, 246.0], [153.844101, 73.0], [153.875107, 74.0], [161.567596, 68.0], [162.839005, 75.0], [169.872406, 64.0], [175.023193, 475.0], [221.499207, 61.0], [227.084793, 528.0], [259.072815, 148.0], [291.098511, 74.0], [300.005188, 295.0], [317.12439, 117.0], [343.995789, 816.0], [356.635986, 61.0], [401.14621, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 312.1215 Da; putative annotation: N/A; putative formula: C18H21N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A7_Peach_Peach1:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335629", "EXTRACTSCAN": "14090", "SCANS": "14090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q3-4910200000-dd3de9bc361afc74144e"}, "peaks": [[59.013401, 498.0], [71.013298, 475.0], [73.0289, 82.0], [74.024399, 63.0], [85.029099, 73.0], [85.0401, 30.0], [87.056297, 347.0], [89.024399, 867.0], [93.034302, 74.0], [99.008698, 89.0], [101.024597, 408.0], [112.986, 31.0], [113.024902, 155.0], [115.088203, 340.0], [119.0354, 111.0], [119.049797, 177.0], [125.024399, 42.0], [125.072098, 28.0], [126.055901, 40.0], [129.103607, 64.0], [131.035294, 282.0], [134.061905, 196.0], [136.076294, 136.0], [141.066803, 679.0], [141.103195, 33.0], [143.0354, 40.0], [149.045105, 570.0], [153.102798, 188.0], [155.082199, 99.0], [155.118698, 99.0], [163.040298, 133.0], [165.091293, 31.0], [167.082794, 54.0], [173.093094, 93.0], [175.097595, 30.0], [179.055405, 65.0], [180.066605, 702.0], [181.098495, 46.0], [191.056107, 123.0], [198.124405, 78.0], [209.1306, 27.0], [235.146103, 257.0], [236.179001, 51.0], [261.124207, 61.0], [279.136108, 274.0], [280.1651, 131.0], [330.148987, 56.0], [374.245514, 78.0], [415.161804, 158.0], [461.239685, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 514.2429 Da; putative annotation: N/A; putative formula: C26H34N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096834_n:scan:1027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335630", "EXTRACTSCAN": "14091", "SCANS": "14091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9400020000-dbc8864dcb10f59a10d9"}, "peaks": [[54.116001, 55.0], [55.017502, 87.0], [57.033199, 716.0], [59.010101, 66.0], [59.012402, 708.0], [71.012398, 528.0], [73.027901, 183.0], [78.957497, 81.0], [81.033096, 72.0], [83.012199, 80.0], [85.028099, 209.0], [85.557701, 78.0], [87.007202, 73.0], [89.023003, 444.0], [90.638901, 72.0], [96.958504, 487.0], [96.968102, 130.0], [99.007401, 75.0], [99.043701, 442.0], [101.022903, 890.0], [113.023201, 399.0], [119.033501, 245.0], [125.0233, 133.0], [127.842697, 70.0], [143.033905, 73.0], [161.0448, 259.0], [175.096802, 289.0], [190.713104, 72.0], [214.8293, 84.0], [269.140594, 166.0], [271.769196, 73.0], [305.626801, 85.0], [315.511688, 74.0], [369.194489, 125.0], [387.203613, 135.0], [531.245117, 365.0], [549.255493, 999.0], [595.265625, 99.0], [693.296021, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 251.965 Da; putative annotation: N/A; putative formula: C10H5O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335631", "EXTRACTSCAN": "14092", "SCANS": "14092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-3900000000-42bd593cf73bea6f4a3a"}, "peaks": [[57.0331, 38.0], [71.955704, 21.0], [85.028, 199.0], [87.007202, 364.0], [90.228798, 21.0], [111.007202, 999.0], [129.0177, 87.0], [130.997192, 34.0], [140.690094, 19.0], [167.019501, 113.0], [173.007797, 55.0], [191.018707, 531.0], [192.835007, 20.0], [207.766098, 22.0], [234.9534, 73.0], [338.9646, 25.0], [376.47699, 26.0], [439.615601, 25.0], [442.984314, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 173.0705 Da; putative annotation: N/A; putative formula: C8H7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:4119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335632", "EXTRACTSCAN": "14093", "SCANS": "14093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-24314c0a4658357940ae"}, "peaks": [[117.037003, 20.0], [134.037796, 316.0], [149.059494, 65.0], [155.038895, 36.0], [173.046707, 41.0], [191.0616, 58.0], [192.446106, 31.0], [193.051193, 999.0], [322.217987, 14.0], [366.114594, 17.0], [366.202515, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 90.0325 Da; putative annotation: N/A; putative formula: C4H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335633", "EXTRACTSCAN": "14094", "SCANS": "14094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9300000000-a24eee99e1ffc4f92a75"}, "peaks": [[51.026402, 17.0], [51.035702, 20.0], [55.022099, 36.0], [56.999901, 14.0], [57.008202, 25.0], [57.0373, 224.0], [57.0462, 15.0], [59.0163, 813.0], [59.029999, 32.0], [59.041698, 19.0], [60.022301, 29.0], [70.798798, 18.0], [71.015602, 483.0], [72.995003, 60.0], [73.031799, 81.0], [74.778198, 13.0], [74.781898, 13.0], [75.010399, 999.0], [75.037399, 76.0], [83.015701, 94.0], [85.030998, 361.0], [86.002602, 19.0], [86.033501, 35.0], [87.009697, 132.0], [88.750504, 44.0], [89.024597, 285.0], [89.035896, 14.0], [97.030998, 18.0], [99.009499, 241.0], [101.024399, 120.0], [111.008499, 268.0], [113.021896, 35.0], [114.927299, 20.0], [115.924599, 20.0], [129.019302, 472.0], [130.020706, 16.0], [131.033096, 132.0], [132.0336, 16.0], [140.5802, 22.0], [141.018799, 214.0], [142.017899, 22.0], [148.0616, 23.0], [149.044296, 17.0], [152.953903, 23.0], [159.026901, 117.0], [159.043304, 18.0], [165.993301, 18.0], [177.0401, 25.0], [252.842499, 66.0], [327.098694, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 17.0152 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:13_ALA_ester_V70_F2_phosphite:scan:929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335634", "EXTRACTSCAN": "14095", "SCANS": "14095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-3930000000-3debedac687244d264aa"}, "peaks": [[43.1423, 52.0], [43.143501, 50.0], [44.3372, 54.0], [45.8479, 63.0], [59.1376, 53.0], [77.820702, 57.0], [86.025497, 58.0], [86.120598, 52.0], [86.564697, 56.0], [99.008598, 316.0], [100.011902, 183.0], [108.6334, 62.0], [112.084602, 79.0], [140.115799, 61.0], [142.131699, 59.0], [150.100693, 127.0], [168.110992, 504.0], [184.105698, 59.0], [185.118393, 92.0], [186.121597, 946.0], [194.090393, 259.0], [212.100906, 999.0], [219.252808, 57.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 631.9735 Da; putative annotation: N/A; putative formula: C32H16N4O-1S6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201904_SW_2026_neg:scan:4167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335635", "EXTRACTSCAN": "14096", "SCANS": "14096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9g-4906000000-ac7b4c84214fdb593384"}, "peaks": [[57.225601, 20.0], [59.013302, 232.0], [60.587502, 20.0], [70.945602, 23.0], [71.013496, 134.0], [73.029198, 48.0], [81.0345, 20.0], [83.013702, 30.0], [85.029297, 61.0], [87.008598, 643.0], [89.024101, 34.0], [94.7388, 21.0], [95.239998, 23.0], [97.029297, 66.0], [99.045097, 33.0], [101.0243, 780.0], [104.5662, 20.0], [109.2771, 20.0], [113.0243, 233.0], [115.040001, 43.0], [125.024399, 107.0], [131.035202, 23.0], [131.953705, 21.0], [143.034897, 999.0], [143.065094, 22.0], [161.045303, 115.0], [178.040894, 21.0], [179.034607, 42.0], [197.022202, 102.0], [197.0457, 25.0], [199.018707, 29.0], [210.681503, 24.0], [243.048203, 20.0], [301.539886, 132.0], [349.12851, 22.0], [351.144897, 42.0], [359.030487, 436.0], [361.027496, 197.0], [388.610107, 25.0], [393.118713, 24.0], [393.152588, 30.0], [395.007202, 328.0], [395.135498, 111.0], [395.169403, 105.0], [397.004211, 296.0], [397.150909, 79.0], [397.186096, 23.0], [432.980408, 48.0], [546.499878, 21.0], [770.147827, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 18.0681 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098467_n:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335636", "EXTRACTSCAN": "14097", "SCANS": "14097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2519000000-9e2af9c913e669125ee6"}, "peaks": [[57.032799, 50.0], [59.012402, 47.0], [73.027702, 32.0], [83.011703, 26.0], [83.048401, 100.0], [85.027702, 67.0], [87.043297, 63.0], [93.032898, 55.0], [96.958801, 127.0], [97.064102, 33.0], [101.059303, 27.0], [108.020203, 112.0], [109.027702, 28.0], [111.079597, 39.0], [121.027802, 71.0], [123.043503, 35.0], [125.096001, 173.0], [135.0439, 146.0], [141.0896, 28.0], [143.709396, 24.0], [150.030899, 139.0], [155.106903, 47.0], [157.086395, 38.0], [163.074097, 35.0], [165.054199, 160.0], [171.102295, 34.0], [173.080704, 32.0], [179.070908, 53.0], [185.020996, 24.0], [187.096497, 304.0], [193.086807, 28.0], [207.065002, 35.0], [211.133408, 49.0], [241.142105, 32.0], [243.159195, 34.0], [267.158813, 31.0], [269.076385, 24.0], [285.114014, 108.0], [299.055206, 46.0], [299.088898, 26.0], [311.128601, 999.0], [311.183807, 45.0], [314.045197, 25.0], [314.079498, 67.0], [314.112793, 27.0], [329.066589, 49.0], [329.101715, 225.0], [329.137512, 308.0], [329.196289, 828.0], [329.230713, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 23.0623 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335637", "EXTRACTSCAN": "14098", "SCANS": "14098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390000000-205015b7cfc892644146"}, "peaks": [[68.548401, 12.0], [69.034698, 36.0], [84.085503, 11.0], [92.396896, 11.0], [97.065804, 41.0], [97.623199, 13.0], [98.001198, 36.0], [111.081497, 64.0], [122.916801, 12.0], [125.097397, 15.0], [127.647499, 12.0], [137.097305, 17.0], [151.925903, 14.0], [152.612701, 16.0], [152.687393, 15.0], [153.128906, 15.0], [158.759201, 11.0], [165.129105, 13.0], [179.144302, 22.0], [181.159897, 341.0], [199.170898, 22.0], [202.068497, 12.0], [202.078705, 999.0], [203.082397, 153.0], [224.802505, 62.0], [225.112701, 27.0], [225.149002, 258.0], [225.185699, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 327.0936 Da; putative annotation: N/A; putative formula: C11H17N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "668.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335638", "EXTRACTSCAN": "14099", "SCANS": "14099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-3903000000-9f8387fff832b40b53a2"}, "peaks": [[71.012398, 310.0], [81.920197, 75.0], [82.789497, 102.0], [85.027901, 227.0], [87.007202, 291.0], [89.022903, 573.0], [95.012299, 260.0], [97.028, 167.0], [99.043503, 125.0], [101.022903, 400.0], [112.0392, 88.0], [113.023201, 461.0], [114.976501, 108.0], [119.0336, 290.0], [125.023399, 229.0], [127.040001, 123.0], [127.0495, 106.0], [128.034393, 87.0], [137.0233, 570.0], [141.018295, 999.0], [141.981598, 92.0], [145.802902, 90.0], [152.034103, 121.0], [155.033493, 105.0], [159.028793, 176.0], [161.043106, 134.0], [164.033997, 716.0], [177.893097, 90.0], [179.055206, 250.0], [182.044601, 117.0], [197.826797, 113.0], [229.667099, 112.0], [289.399689, 94.0], [317.087891, 460.0], [341.1073, 599.0], [344.098511, 487.0], [362.108887, 299.0], [407.950897, 110.0], [485.151398, 138.0], [490.406097, 118.0], [561.196472, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 77.027 Da; putative annotation: N/A; putative formula: C5H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T2_neg_2:scan:1038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335639", "EXTRACTSCAN": "14100", "SCANS": "14100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0930000000-5c2547bd21181062b94b"}, "peaks": [[58.147301, 11.0], [60.1087, 10.0], [79.9561, 29.0], [80.964104, 25.0], [106.355499, 13.0], [117.0448, 15.0], [120.044296, 52.0], [146.196304, 13.0], [148.009293, 434.0], [149.017105, 999.0], [149.027695, 20.0], [152.016602, 83.0], [159.120102, 13.0], [161.584702, 13.0], [175.026901, 206.0], [190.050293, 154.0], [190.086304, 13.0], [208.095398, 58.0], [210.9767, 32.0], [213.160095, 17.0], [219.216797, 57.0], [219.238907, 21.0], [236.082703, 150.0], [257.774109, 14.0], [266.847595, 14.0], [270.007904, 37.0], [270.072296, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-4-(1-Hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)but-3-en-2-yl 6-O-pentopyranosylhexopyranoside (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run573:scan:2214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335640", "EXTRACTSCAN": "14101", "SCANS": "14101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3510090000-282c2c6fb5f4a85b30d6"}, "peaks": [[59.013199, 68.0], [71.013397, 131.0], [72.9925, 11.0], [73.0289, 18.0], [85.029198, 16.0], [89.0242, 167.0], [94.980598, 24.0], [97.029198, 11.0], [101.024399, 80.0], [111.045097, 14.0], [113.024498, 43.0], [119.035004, 18.0], [124.990898, 15.0], [125.024696, 33.0], [131.035095, 98.0], [143.035202, 13.0], [149.045395, 74.0], [151.076797, 19.0], [152.084396, 63.0], [153.092102, 95.0], [161.045502, 27.0], [191.056, 78.0], [205.123199, 127.0], [223.133804, 23.0], [293.087311, 27.0], [385.186798, 93.0], [467.134491, 13.0], [517.229187, 999.0], [577.10553, 25.0], [577.25531, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 203.0798 Da; putative annotation: N-acetyl-beta-D-galactosamine - 40.0 eV; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_29:scan:482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335641", "EXTRACTSCAN": "14102", "SCANS": "14102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g4-6900000000-b5a9c5ca6062a0f7305d"}, "peaks": [[57.447399, 241.0], [59.0144, 879.0], [71.011497, 260.0], [71.015404, 259.0], [72.994598, 487.0], [85.028702, 452.0], [89.023003, 318.0], [101.026199, 419.0], [113.024696, 999.0], [131.030304, 221.0], [146.400406, 271.0], [146.410904, 407.0], [146.432495, 320.0], [146.442596, 252.0], [193.0289, 882.0], [222.194901, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 208.0582 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335642", "EXTRACTSCAN": "14103", "SCANS": "14103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-142a40c9eb255883d184"}, "peaks": [[53.9879, 11.0], [59.013199, 242.0], [71.013199, 195.0], [72.992599, 12.0], [73.028801, 32.0], [74.426399, 11.0], [75.008202, 118.0], [78.958504, 43.0], [83.217499, 12.0], [85.029099, 35.0], [87.008301, 35.0], [89.024002, 585.0], [89.026802, 29.0], [90.027397, 20.0], [99.0084, 21.0], [101.0242, 297.0], [102.027702, 12.0], [105.019203, 270.0], [110.985199, 292.0], [113.0243, 159.0], [113.708397, 12.0], [116.341202, 13.0], [119.034897, 120.0], [125.956299, 13.0], [126.878899, 11.0], [129.019302, 27.0], [131.034805, 165.0], [138.7659, 14.0], [143.034897, 42.0], [149.045395, 221.0], [150.048798, 33.0], [151.061203, 65.0], [152.995697, 40.0], [161.045303, 51.0], [165.033005, 25.0], [165.040207, 603.0], [165.047501, 14.0], [166.043701, 29.0], [179.055893, 199.0], [185.013199, 31.0], [185.014999, 17.0], [185.021805, 999.0], [185.030304, 25.0], [185.071304, 11.0], [191.055893, 212.0], [195.408295, 13.0], [273.633606, 12.0], [275.030212, 12.0], [295.696899, 12.0], [313.113708, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 122.0291 Da; putative annotation: N/A; putative formula: C7H7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096881_n:scan:1092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335643", "EXTRACTSCAN": "14104", "SCANS": "14104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9612100000-c0bb08079ff20a19b8d9"}, "peaks": [[56.133202, 142.0], [59.012402, 805.0], [61.954601, 178.0], [66.914597, 140.0], [71.012299, 999.0], [73.027901, 562.0], [78.957199, 179.0], [83.048798, 176.0], [85.027901, 671.0], [87.0438, 277.0], [89.023003, 274.0], [96.015099, 164.0], [99.0438, 209.0], [101.017197, 173.0], [101.022903, 928.0], [110.906097, 166.0], [113.023003, 496.0], [115.073196, 150.0], [121.027199, 203.0], [138.951508, 189.0], [161.044098, 821.0], [165.054794, 297.0], [219.615402, 174.0], [237.077393, 193.0], [267.328796, 168.0], [270.928894, 166.0], [329.210114, 199.0], [331.176697, 670.0], [344.475586, 214.0], [347.931885, 193.0], [428.256592, 202.0], [463.216614, 535.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 79.8594 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:5061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335644", "EXTRACTSCAN": "14105", "SCANS": "14105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-4930000000-7c7af370dfa129266c16"}, "peaks": [[59.012699, 147.0], [59.0131, 242.0], [59.0135, 285.0], [59.013901, 201.0], [60.991501, 133.0], [60.992001, 292.0], [60.992401, 467.0], [60.992901, 524.0], [60.993301, 359.0], [60.993801, 183.0], [72.9692, 163.0], [72.969803, 176.0], [72.970398, 115.0], [79.956802, 158.0], [79.957497, 177.0], [79.958199, 121.0], [99.0084, 106.0], [109.0289, 147.0], [109.0299, 165.0], [109.030998, 111.0], [116.957802, 118.0], [116.959, 184.0], [116.960197, 196.0], [116.961403, 131.0], [121.028099, 120.0], [121.029297, 176.0], [121.030602, 160.0], [135.043701, 131.0], [135.045105, 176.0], [135.0466, 141.0], [137.057297, 130.0], [137.058807, 260.0], [137.060303, 396.0], [137.061905, 383.0], [137.0634, 243.0], [137.064896, 111.0], [181.043793, 143.0], [181.046097, 440.0], [181.048401, 761.0], [181.050797, 999.0], [181.053101, 784.0], [181.055405, 459.0], [181.057693, 154.0], [198.905701, 114.0], [260.995789, 143.0], [260.999786, 385.0], [261.003815, 646.0], [261.007812, 785.0], [261.01181, 578.0], [261.015808, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 35.9811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_96_Top10_posneg:scan:1508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335645", "EXTRACTSCAN": "14106", "SCANS": "14106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5709000000-ff061ca493cd78f9cbd3"}, "peaks": [[59.0131, 149.0], [59.013302, 183.0], [59.0135, 158.0], [71.013199, 158.0], [71.013496, 224.0], [71.013802, 213.0], [83.9226, 146.0], [89.023697, 177.0], [89.024101, 304.0], [89.024498, 360.0], [89.024902, 302.0], [89.025299, 173.0], [93.615898, 146.0], [95.355698, 145.0], [113.0242, 201.0], [113.024803, 217.0], [113.025398, 160.0], [116.656403, 141.0], [119.034798, 144.0], [119.0354, 144.0], [130.034607, 143.0], [130.910202, 153.0], [130.910904, 176.0], [130.911697, 139.0], [132.242096, 156.0], [153.720795, 154.0], [154.511993, 148.0], [155.7397, 162.0], [155.740601, 189.0], [155.741501, 154.0], [156.637405, 148.0], [156.638306, 139.0], [163.827499, 148.0], [179.054901, 153.0], [179.056, 227.0], [179.057205, 228.0], [179.058304, 155.0], [182.920105, 152.0], [182.921295, 147.0], [333.648285, 160.0], [333.651215, 161.0], [341.102386, 308.0], [341.105408, 647.0], [341.108398, 999.0], [341.111389, 950.0], [341.11441, 588.0], [341.117401, 256.0], [377.082703, 215.0], [377.086212, 256.0], [377.089691, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid (delta mass: 736.1425 Da; putative annotation: N/A; putative formula: C34H33N4O9PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_GE10_01_3049:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335646", "EXTRACTSCAN": "14107", "SCANS": "14107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0239000000-6294198086ecb83c13a3"}, "peaks": [[75.657204, 41.0], [127.002998, 192.0], [141.020096, 76.0], [182.662399, 44.0], [197.794006, 63.0], [201.055099, 32.0], [203.018097, 293.0], [214.173996, 22.0], [229.044006, 36.0], [273.039703, 135.0], [335.037811, 280.0], [367.064789, 999.0], [368.061707, 86.0], [370.198792, 27.0], [732.8078, 10.0], [735.166992, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 73.9356 Da; putative annotation: N/A; putative formula: C29H43N9O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine91_Top10_NEG:scan:3653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335647", "EXTRACTSCAN": "14108", "SCANS": "14108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-9600000000-7f1bbfdd22cf28da579e"}, "peaks": [[55.018002, 281.0], [55.018398, 368.0], [55.018799, 288.0], [56.9944, 234.0], [56.9949, 413.0], [56.9953, 566.0], [56.995701, 472.0], [56.996101, 276.0], [58.005001, 231.0], [58.005402, 332.0], [58.005798, 295.0], [58.006199, 176.0], [59.0121, 180.0], [59.0126, 451.0], [59.013, 750.0], [59.013401, 921.0], [59.013901, 681.0], [59.014301, 380.0], [71.012398, 278.0], [71.013, 482.0], [71.013496, 635.0], [71.014099, 502.0], [71.014702, 292.0], [72.992203, 259.0], [72.992798, 357.0], [72.993401, 295.0], [72.994003, 172.0], [73.028702, 188.0], [73.029297, 191.0], [89.023201, 202.0], [89.024002, 305.0], [89.024803, 288.0], [89.025597, 178.0], [101.022003, 305.0], [101.022903, 636.0], [101.023903, 990.0], [101.024902, 999.0], [101.025803, 643.0], [101.026802, 308.0], [122.966301, 252.0], [122.967598, 331.0], [122.968903, 258.0], [131.033798, 182.0], [131.035202, 257.0], [131.036606, 217.0], [163.057404, 456.0], [163.059402, 778.0], [163.061295, 969.0], [163.063293, 723.0], [163.065308, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 222.0892 Da; putative annotation: N/A; putative formula: C12H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335648", "EXTRACTSCAN": "14109", "SCANS": "14109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-7921100000-d93fc01586387b6b0140"}, "peaks": [[57.033501, 260.0], [59.012699, 563.0], [69.033501, 198.0], [71.012802, 357.0], [72.992104, 999.0], [73.028503, 691.0], [75.0075, 416.0], [83.012901, 204.0], [85.028603, 608.0], [87.007599, 859.0], [97.028297, 403.0], [99.007698, 217.0], [99.0439, 353.0], [101.023499, 290.0], [107.0494, 241.0], [109.028397, 264.0], [109.064598, 223.0], [111.043999, 383.0], [113.023201, 486.0], [115.039703, 219.0], [121.0644, 228.0], [123.044197, 516.0], [125.023598, 232.0], [125.059898, 286.0], [127.038902, 205.0], [133.065201, 227.0], [135.080597, 207.0], [137.059906, 263.0], [139.038696, 250.0], [139.074905, 262.0], [147.080704, 291.0], [153.055099, 348.0], [163.074905, 410.0], [165.090302, 305.0], [167.070602, 263.0], [175.076004, 259.0], [177.090897, 204.0], [179.069595, 206.0], [189.091293, 218.0], [193.0867, 222.0], [203.071198, 269.0], [207.104095, 263.0], [219.151199, 919.0], [219.177505, 293.0], [221.081696, 284.0], [303.154999, 328.0], [321.097595, 192.0], [379.140289, 406.0], [415.117706, 658.0], [415.162598, 690.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 413.9676 Da; putative annotation: N/A; putative formula: C10H10N2O12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335649", "EXTRACTSCAN": "14110", "SCANS": "14110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8900000000-5e0a49536598ae5b782b"}, "peaks": [[59.013199, 999.0], [61.4907, 142.0], [71.013397, 207.0], [78.374603, 128.0], [87.438698, 149.0], [89.024101, 444.0], [91.914001, 190.0], [96.959999, 289.0], [99.008598, 188.0], [101.0242, 274.0], [114.585999, 157.0], [125.0243, 310.0], [131.034805, 335.0], [135.045197, 200.0], [137.024002, 214.0], [139.276001, 154.0], [148.562103, 163.0], [149.045593, 206.0], [151.0401, 180.0], [164.381104, 153.0], [169.014603, 280.0], [173.072495, 141.0], [181.123795, 204.0], [356.971008, 323.0], [490.392395, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 434.121 Da; putative annotation: N/A; putative formula: C19H18N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:10515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335650", "EXTRACTSCAN": "14111", "SCANS": "14111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-5910200000-cb5a6ea7b748776135c2"}, "peaks": [[51.827, 72.0], [55.334, 80.0], [59.0131, 428.0], [59.0144, 91.0], [66.655403, 86.0], [67.422699, 80.0], [69.482002, 97.0], [71.013298, 689.0], [78.846298, 95.0], [83.294601, 124.0], [84.404602, 82.0], [89.024101, 986.0], [94.588699, 96.0], [97.029503, 101.0], [101.0242, 354.0], [110.813904, 90.0], [125.024399, 862.0], [131.035095, 283.0], [135.009003, 507.0], [141.1866, 90.0], [149.045395, 157.0], [149.264603, 113.0], [152.011505, 596.0], [152.079498, 109.0], [153.019196, 999.0], [164.302002, 89.0], [168.833694, 87.0], [169.014099, 221.0], [174.955902, 272.0], [177.019394, 136.0], [180.839401, 110.0], [188.968399, 101.0], [243.065903, 715.0], [307.916107, 113.0], [325.189209, 104.0], [412.756104, 128.0], [429.103088, 483.0], [432.541107, 104.0], [439.6987, 122.0], [457.748199, 98.0], [457.781403, 118.0], [474.743011, 125.0], [506.517792, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 438.2614 Da; putative annotation: N/A; putative formula: C24H38O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:12011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335651", "EXTRACTSCAN": "14112", "SCANS": "14112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-7910000000-5e39b35a94cbc9c67b80"}, "peaks": [[58.828999, 93.0], [59.013199, 324.0], [59.894501, 115.0], [61.987801, 168.0], [62.615601, 103.0], [64.101601, 102.0], [67.290901, 111.0], [71.013298, 311.0], [73.028999, 133.0], [75.288597, 107.0], [80.603203, 101.0], [83.508301, 107.0], [89.0242, 506.0], [101.024498, 211.0], [106.127296, 100.0], [109.039803, 117.0], [112.9823, 136.0], [112.985802, 999.0], [131.035095, 622.0], [137.196899, 107.0], [157.105698, 115.0], [180.9729, 209.0], [190.704605, 115.0], [191.056702, 183.0], [209.923599, 121.0], [248.961304, 146.0], [271.384003, 131.0], [547.669128, 134.0], [587.304871, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100627 alpha-D-Galactose-1-phosphate|Gal-1P|Galactose-1P|alpha-D-Galactopyranosyl 1-phosphate (delta mass: 42.0819 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335652", "EXTRACTSCAN": "14113", "SCANS": "14113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4932000000-2f7f9881e02db8cca8e8"}, "peaks": [[60.319599, 27.0], [60.904099, 25.0], [69.675697, 33.0], [72.929604, 28.0], [78.958, 978.0], [78.963303, 29.0], [96.959198, 110.0], [96.968597, 117.0], [97.393501, 25.0], [101.710899, 30.0], [102.055, 85.0], [115.002899, 158.0], [128.034393, 999.0], [128.045303, 54.0], [128.070908, 88.0], [132.0298, 44.0], [141.065704, 75.0], [146.044907, 624.0], [153.066193, 170.0], [154.014008, 42.0], [167.0457, 90.0], [172.060501, 135.0], [185.056107, 296.0], [185.093796, 31.0], [195.077194, 42.0], [203.019897, 26.0], [213.1241, 77.0], [213.145798, 30.0], [218.8862, 29.0], [221.529907, 42.0], [232.072403, 25.0], [234.787704, 27.0], [234.816605, 29.0], [239.104904, 32.0], [241.0121, 104.0], [257.113098, 55.0], [259.023102, 491.0], [265.047089, 27.0], [283.058594, 49.0], [283.093597, 140.0], [301.033508, 341.0], [301.067993, 64.0], [301.102905, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RESORCINOL MONOACETATE (delta mass: 27.9953 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std2_7_21:scan:1291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335653", "EXTRACTSCAN": "14114", "SCANS": "14114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-7c3d09a0c29ed3fd3a1b"}, "peaks": [[91.018898, 39.0], [93.034599, 27.0], [107.050598, 16.0], [119.014198, 28.0], [121.0299, 104.0], [134.988403, 16.0], [151.040405, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Gly (delta mass: 30.0132 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:6764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335654", "EXTRACTSCAN": "14115", "SCANS": "14115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9700000000-78c101e7ba3421ee588f"}, "peaks": [[58.029499, 79.0], [72.008499, 87.0], [72.008797, 131.0], [72.009102, 123.0], [74.023598, 117.0], [74.023903, 383.0], [74.0242, 705.0], [74.024498, 999.0], [74.024803, 867.0], [74.025101, 527.0], [74.025398, 213.0], [85.029198, 84.0], [85.029602, 89.0], [87.008301, 92.0], [87.008698, 126.0], [87.009102, 102.0], [87.055702, 179.0], [87.056099, 296.0], [87.056503, 345.0], [87.056801, 245.0], [87.057198, 133.0], [97.039597, 84.0], [97.0401, 159.0], [97.040604, 230.0], [97.041, 204.0], [97.041496, 125.0], [104.034798, 139.0], [104.035301, 189.0], [104.035797, 155.0], [104.036301, 92.0], [111.008003, 103.0], [111.008598, 149.0], [111.009201, 130.0], [111.009697, 79.0], [131.044495, 264.0], [131.045197, 519.0], [131.045898, 777.0], [131.0466, 733.0], [131.047394, 461.0], [131.048096, 209.0], [161.054306, 90.0], [161.055206, 208.0], [161.056198, 336.0], [161.057205, 371.0], [161.058105, 254.0], [161.059097, 134.0], [191.065399, 79.0], [191.066605, 130.0], [191.067902, 148.0], [191.069107, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 79.9566 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335655", "EXTRACTSCAN": "14116", "SCANS": "14116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w30-1790000000-2b745f5cd5046524eff6"}, "peaks": [[59.013699, 14.0], [68.289597, 11.0], [79.570503, 11.0], [79.957199, 48.0], [80.964996, 125.0], [92.065399, 11.0], [96.504303, 10.0], [96.959999, 82.0], [107.014, 26.0], [107.0504, 11.0], [109.029198, 54.0], [125.024101, 52.0], [135.008408, 37.0], [138.032104, 20.0], [151.003601, 92.0], [151.0401, 50.0], [153.019302, 999.0], [153.039398, 27.0], [153.055603, 368.0], [153.068298, 14.0], [165.584305, 12.0], [171.1035, 37.0], [173.081299, 93.0], [214.947495, 15.0], [214.965393, 927.0], [215.092896, 39.0], [231.302002, 13.0], [232.976196, 537.0], [233.012695, 430.0], [233.065506, 13.0], [233.103195, 178.0], [233.154907, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 71.9904 Da; putative annotation: N/A; putative formula: N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:1029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335656", "EXTRACTSCAN": "14117", "SCANS": "14117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9510000000-6d4fef42e576092171f8"}, "peaks": [[55.018902, 115.0], [57.034599, 64.0], [58.0061, 52.0], [59.013901, 632.0], [71.0047, 14.0], [71.014, 999.0], [71.0261, 12.0], [72.993301, 106.0], [73.029602, 284.0], [75.008904, 31.0], [83.014, 130.0], [85.029701, 368.0], [87.008904, 73.0], [87.045303, 31.0], [89.024597, 280.0], [89.060799, 12.0], [92.025803, 60.0], [95.013901, 63.0], [97.029701, 14.0], [99.008904, 123.0], [101.024597, 789.0], [108.020401, 18.0], [111.008698, 10.0], [113.024498, 369.0], [118.0411, 13.0], [119.035103, 112.0], [125.024902, 20.0], [126.030899, 41.0], [129.019394, 19.0], [131.034805, 15.0], [135.031403, 325.0], [143.0354, 40.0], [159.0298, 81.0], [161.045807, 285.0], [179.050507, 22.0], [205.020004, 12.0], [251.019806, 11.0], [251.046997, 157.0], [251.081696, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 370.2719 Da; putative annotation: N/A; putative formula: C21H38O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:4246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335657", "EXTRACTSCAN": "14118", "SCANS": "14118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9612100000-aff37461a97ac3d23122"}, "peaks": [[50.145401, 82.0], [55.018101, 180.0], [55.105999, 94.0], [59.013199, 573.0], [59.015701, 83.0], [59.204601, 96.0], [71.013298, 999.0], [73.0289, 431.0], [78.387001, 148.0], [78.391098, 120.0], [78.394203, 130.0], [78.398201, 356.0], [85.028999, 338.0], [89.024101, 380.0], [92.394699, 100.0], [99.008499, 180.0], [101.0242, 815.0], [109.784302, 109.0], [113.024498, 465.0], [116.536903, 100.0], [121.848602, 98.0], [133.050598, 376.0], [133.768402, 103.0], [139.854401, 109.0], [149.788605, 96.0], [153.910797, 112.0], [161.046005, 727.0], [183.089294, 105.0], [235.082794, 271.0], [239.238602, 387.0], [239.550797, 116.0], [247.234299, 105.0], [313.533691, 171.0], [313.555786, 167.0], [313.584808, 583.0], [388.927887, 105.0], [475.326813, 534.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 162.0473 Da; putative annotation: N/A; putative formula: C5H12N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:1794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335658", "EXTRACTSCAN": "14119", "SCANS": "14119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-accc5e18200aea1051dc"}, "peaks": [[59.012001, 15.0], [91.051003, 15.0], [92.021797, 28.0], [108.015297, 30.0], [135.028595, 999.0], [183.017105, 20.0], [297.142792, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 93.0332 Da; putative annotation: N/A; putative formula: C4H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097165_n:scan:3283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335659", "EXTRACTSCAN": "14120", "SCANS": "14120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-3891000000-f95c946fb4b69e3e3841"}, "peaks": [[50.831799, 66.0], [65.0131, 190.0], [65.2938, 72.0], [66.008301, 312.0], [68.422302, 74.0], [86.560402, 73.0], [90.008202, 163.0], [90.547798, 71.0], [104.954803, 73.0], [106.039703, 999.0], [107.035004, 109.0], [110.482803, 70.0], [120.056099, 76.0], [131.035004, 192.0], [145.050995, 246.0], [157.050598, 105.0], [172.062698, 153.0], [173.057999, 134.0], [186.077194, 135.0], [210.077194, 87.0], [211.073807, 327.0], [223.078201, 88.0], [225.089096, 225.0], [226.085297, 159.0], [238.084106, 131.0], [249.090393, 130.0], [252.100693, 190.0], [253.096497, 196.0], [253.141098, 91.0], [264.102295, 159.0], [276.101807, 180.0], [278.102203, 110.0], [291.113586, 328.0], [318.121002, 390.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 316.1153 Da; putative annotation: N/A; putative formula: C14H20O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335660", "EXTRACTSCAN": "14121", "SCANS": "14121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-c7bccb6b8d2593b4ecf1"}, "peaks": [[50.973499, 21.0], [50.9758, 19.0], [55.017502, 43.0], [57.547298, 22.0], [59.009899, 27.0], [59.012501, 358.0], [59.864799, 22.0], [60.991699, 137.0], [61.4081, 17.0], [71.012398, 381.0], [72.991501, 57.0], [73.028, 128.0], [75.007202, 20.0], [79.053802, 57.0], [83.012299, 99.0], [85.028198, 197.0], [87.007004, 31.0], [88.981003, 22.0], [88.986603, 999.0], [89.023003, 466.0], [95.012398, 34.0], [97.064201, 55.0], [99.007301, 74.0], [101.023003, 630.0], [109.028198, 33.0], [113.023102, 292.0], [119.0336, 86.0], [121.028801, 23.0], [125.023003, 34.0], [135.043701, 78.0], [137.024002, 33.0], [153.055603, 23.0], [161.023697, 35.0], [161.044205, 209.0], [163.037994, 25.0], [167.409897, 21.0], [177.054398, 20.0], [179.034302, 24.0], [197.044403, 106.0], [230.105896, 24.0], [266.0578, 36.0], [269.102295, 190.0], [270.053986, 33.0], [285.076996, 57.0], [297.076813, 34.0], [409.309387, 27.0], [431.159912, 25.0], [456.39801, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 32.0263 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_17_T10_NEG:scan:5813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335661", "EXTRACTSCAN": "14122", "SCANS": "14122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-9844f7fbc43e714a23f9"}, "peaks": [[55.018299, 48.0], [55.0187, 41.0], [71.012299, 117.0], [71.012802, 212.0], [71.013397, 289.0], [71.014, 232.0], [71.014503, 135.0], [71.015099, 47.0], [72.992599, 44.0], [72.993202, 40.0], [73.028702, 53.0], [73.029297, 61.0], [73.0299, 49.0], [85.027702, 93.0], [85.028397, 186.0], [85.029198, 276.0], [85.0299, 248.0], [85.030701, 151.0], [85.031403, 62.0], [87.007599, 42.0], [87.008301, 64.0], [87.009102, 66.0], [87.009903, 46.0], [97.029503, 45.0], [97.030403, 41.0], [99.007103, 97.0], [99.008102, 157.0], [99.009003, 181.0], [99.009903, 126.0], [99.010902, 65.0], [101.023697, 42.0], [101.024696, 43.0], [113.024002, 43.0], [113.025101, 42.0], [125.022903, 46.0], [125.0243, 57.0], [125.025597, 48.0], [161.039795, 137.0], [161.041702, 446.0], [161.043701, 772.0], [161.045593, 999.0], [161.047501, 769.0], [161.0495, 447.0], [161.051407, 147.0], [161.053299, 42.0], [193.066696, 42.0], [193.069305, 93.0], [193.071793, 126.0], [193.074402, 97.0], [193.076904, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 456.2369 Da; putative annotation: N/A; putative formula: C24H40O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B1_183:scan:1304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335662", "EXTRACTSCAN": "14123", "SCANS": "14123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06g3-9400002000-2cd56d0ba31c7ba0d783"}, "peaks": [[59.013199, 973.0], [67.608002, 177.0], [71.013298, 568.0], [80.141602, 186.0], [85.029503, 241.0], [89.024101, 302.0], [91.890503, 371.0], [92.912498, 203.0], [97.528099, 183.0], [101.024399, 463.0], [133.546494, 192.0], [143.034805, 308.0], [179.056503, 373.0], [185.924301, 223.0], [225.935699, 239.0], [615.290283, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isodeoxycholic acid (delta mass: 60.0572 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:9M.N4:scan:7118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335663", "EXTRACTSCAN": "14124", "SCANS": "14124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009000000-3dc2eec236a02e7b3ffc"}, "peaks": [[69.0345, 11.0], [311.234802, 14.0], [311.238403, 25.0], [317.283295, 10.0], [325.251404, 14.0], [327.269501, 120.0], [327.278687, 29.0], [329.282715, 91.0], [329.286407, 101.0], [343.264404, 107.0], [343.275787, 17.0], [343.27951, 13.0], [345.278687, 341.0], [347.295197, 263.0], [347.30661, 42.0], [347.314209, 11.0], [355.263885, 107.0], [373.271912, 26.0], [373.277893, 24.0], [389.267395, 20.0], [389.271393, 18.0], [389.962189, 13.0], [389.966187, 22.0], [389.97229, 13.0], [389.978302, 20.0], [389.984406, 14.0], [389.990387, 16.0], [391.186188, 10.0], [391.198303, 11.0], [391.287109, 999.0], [392.0625, 24.0], [392.068604, 51.0], [392.127197, 106.0], [392.286804, 83.0], [392.290894, 77.0], [392.307007, 18.0], [392.311096, 19.0], [392.319214, 15.0], [392.329315, 13.0], [392.335297, 14.0], [392.339386, 17.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 358.2359 Da; putative annotation: N/A; putative formula: C19H34O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097073_n:scan:1420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335664", "EXTRACTSCAN": "14125", "SCANS": "14125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-9701000000-45cc704bfa263fb9bf31"}, "peaks": [[55.0173, 40.0], [57.033001, 37.0], [59.012501, 398.0], [69.033096, 12.0], [71.012398, 910.0], [72.991798, 63.0], [73.028099, 385.0], [75.007301, 25.0], [81.032997, 14.0], [83.012497, 98.0], [85.028099, 391.0], [87.007301, 43.0], [89.023102, 222.0], [95.0121, 59.0], [97.028, 43.0], [99.0075, 135.0], [99.043999, 10.0], [101.023102, 999.0], [111.007401, 15.0], [112.067398, 11.0], [113.023102, 490.0], [115.038696, 22.0], [119.033897, 66.0], [125.023499, 47.0], [125.0961, 40.0], [129.018097, 31.0], [131.033905, 22.0], [140.0112, 11.0], [143.033905, 65.0], [159.029007, 78.0], [161.044601, 428.0], [172.6521, 12.0], [179.056107, 21.0], [187.096603, 40.0], [201.112503, 18.0], [245.066193, 17.0], [264.775513, 11.0], [303.846893, 10.0], [306.467712, 12.0], [357.229095, 349.0], [519.282104, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 135.0611 Da; putative annotation: N/A; putative formula: C8H10NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_26LM_BESC-307-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run83:scan:4272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335665", "EXTRACTSCAN": "14126", "SCANS": "14126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6904000000-ea9c053f6fecaa8e95c1"}, "peaks": [[58.005299, 15.0], [59.0103, 11.0], [59.013199, 167.0], [60.016399, 43.0], [71.013298, 231.0], [72.016701, 90.0], [72.992699, 30.0], [85.029297, 21.0], [86.032402, 13.0], [87.008499, 22.0], [89.0242, 532.0], [90.027496, 202.0], [101.024399, 161.0], [102.027802, 91.0], [113.024498, 96.0], [114.027702, 87.0], [119.034897, 260.0], [120.0382, 117.0], [131.034698, 21.0], [132.038498, 17.0], [143.035004, 45.0], [144.038406, 49.0], [149.045502, 25.0], [150.048599, 21.0], [151.061203, 129.0], [152.064606, 100.0], [161.045593, 63.0], [162.048996, 67.0], [179.040207, 12.0], [179.056107, 313.0], [180.059494, 372.0], [314.117493, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Cysteine-glutathione disulfide (delta mass: 71.981 Da; putative annotation: N/A; putative formula: CN2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S6-0803-NEG:scan:4599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335666", "EXTRACTSCAN": "14127", "SCANS": "14127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-0498300000-2fe22b3e316a413e90bc"}, "peaks": [[120.011703, 86.0], [128.036407, 252.0], [143.0448, 154.0], [148.007507, 95.0], [179.042297, 35.0], [191.993301, 72.0], [226.082108, 118.0], [254.083206, 334.0], [272.086212, 947.0], [304.056, 999.0], [306.081299, 252.0], [425.087189, 377.0], [497.054413, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 526.197 Da; putative annotation: N/A; putative formula: C30H33N4O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B1:scan:196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335667", "EXTRACTSCAN": "14128", "SCANS": "14128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9800000100-d7f1bf26332e87ad4dd9"}, "peaks": [[59.014099, 374.0], [62.056801, 152.0], [63.851799, 137.0], [71.014198, 576.0], [72.993301, 178.0], [73.0299, 406.0], [81.593498, 158.0], [85.029999, 425.0], [87.009399, 603.0], [101.0252, 278.0], [102.327797, 148.0], [112.754997, 184.0], [113.025299, 999.0], [115.039902, 172.0], [116.285004, 135.0], [131.035599, 349.0], [154.735504, 154.0], [175.025696, 409.0], [179.778702, 165.0], [205.402298, 137.0], [226.179703, 157.0], [719.244324, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-O-Methylinosine (delta mass: 275.1221 Da; putative annotation: N/A; putative formula: C11H22N3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S1_W1:scan:975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335668", "EXTRACTSCAN": "14129", "SCANS": "14129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-417d832837eda866558d"}, "peaks": [[131.072998, 10.0], [135.030899, 139.0], [153.067398, 11.0], [231.052002, 14.0], [233.104904, 46.0], [256.115295, 24.0], [281.089203, 999.0], [281.120514, 15.0], [306.092407, 16.0], [322.165192, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-D-Xylobiose (delta mass: 67.9163 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_36_HILICneg:scan:11486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335669", "EXTRACTSCAN": "14130", "SCANS": "14130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-2191000000-d0adfe5293ff6be52273"}, "peaks": [[55.240398, 43.0], [59.014198, 75.0], [71.014099, 72.0], [85.029503, 91.0], [87.009499, 61.0], [89.024696, 55.0], [113.024498, 243.0], [129.962296, 43.0], [187.109604, 46.0], [259.129089, 79.0], [269.046112, 999.0], [281.087585, 571.0], [349.001495, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 249.1365 Da; putative annotation: N/A; putative formula: C14H19NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G1:scan:751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335670", "EXTRACTSCAN": "14131", "SCANS": "14131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05w0-6900000000-f72fe14a095fb93ca594"}, "peaks": [[51.723801, 118.0], [53.178902, 114.0], [59.0131, 515.0], [69.616302, 140.0], [71.013298, 295.0], [89.0243, 999.0], [97.970596, 124.0], [100.125, 138.0], [101.0242, 428.0], [119.035103, 480.0], [125.097298, 188.0], [126.589897, 149.0], [130.274902, 149.0], [143.034302, 144.0], [161.044296, 164.0], [167.243607, 159.0], [169.087296, 264.0], [170.090607, 248.0], [179.056702, 470.0], [191.270004, 129.0], [245.9142, 160.0], [321.965088, 152.0], [353.2677, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [M+Oac]- Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 45.3034 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.918000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_3:scan:7320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335671", "EXTRACTSCAN": "14132", "SCANS": "14132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0000009000-444bb8fce5dca72b8cea"}, "peaks": [[237.222397, 19.0], [263.238098, 28.0], [364.358612, 20.0], [365.342804, 20.0], [390.374512, 71.0], [406.369904, 15.0], [598.593872, 10.0], [614.587219, 21.0], [616.603577, 43.0], [646.614319, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 3-hydroxybenzoate (delta mass: 87.9796 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301300_JF_TARA_TREC_SPE_DOM_001_Z00_PPL3_Neg:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335672", "EXTRACTSCAN": "14133", "SCANS": "14133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910000000-c9818dab69ad51ba963f"}, "peaks": [[57.033501, 14.0], [59.013, 17.0], [73.028397, 13.0], [79.9562, 10.0], [92.025703, 30.0], [95.013, 25.0], [96.959198, 24.0], [107.049202, 28.0], [108.020699, 47.0], [109.028801, 11.0], [109.064903, 29.0], [111.044296, 10.0], [121.028702, 16.0], [121.065002, 10.0], [123.044403, 13.0], [123.080704, 15.0], [135.080795, 16.0], [136.015793, 102.0], [151.025497, 22.0], [151.039307, 999.0], [151.075302, 27.0], [151.112, 49.0], [163.003296, 15.0], [163.038696, 13.0], [163.076096, 26.0], [165.018494, 15.0], [177.091797, 20.0], [177.127304, 11.0], [195.029404, 106.0], [195.065704, 12.0], [195.102097, 64.0], [195.1371, 15.0], [239.019394, 219.0], [239.092606, 85.0], [239.128799, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Roquefortine C (delta mass: 384.1341 Da; putative annotation: N/A; putative formula: C6H12N18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C8_GC8_01_3118:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335673", "EXTRACTSCAN": "14134", "SCANS": "14134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0916000000-f9544fb40c6156dfa665"}, "peaks": [[107.051003, 661.0], [143.052902, 462.0], [189.046997, 437.0], [190.052994, 682.0], [203.076508, 460.0], [388.047302, 362.0], [388.172394, 999.0], [389.200897, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-(2-methyl-1-(2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl)propyl)cyclohex-4-ene-1,3-dione (delta mass: 236.1364 Da; putative annotation: N/A; putative formula: C6H12N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_GG6_01_3057:scan:667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335674", "EXTRACTSCAN": "14135", "SCANS": "14135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0920700000-419959360e919b4a9304"}, "peaks": [[111.046402, 66.0], [173.921906, 31.0], [181.084595, 262.0], [195.065506, 999.0], [207.128006, 30.0], [207.565903, 41.0], [249.111694, 303.0], [431.206696, 944.0], [432.221313, 35.0], [432.258301, 69.0], [485.233887, 122.0], [667.366394, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 327.1108 Da; putative annotation: N/A; putative formula: C18H17NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335675", "EXTRACTSCAN": "14136", "SCANS": "14136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-2900000000-017a5f2c2b8a7d8d245b"}, "peaks": [[54.843399, 37.0], [59.013599, 78.0], [60.223999, 40.0], [73.649597, 41.0], [75.008698, 53.0], [75.419601, 46.0], [77.970299, 45.0], [85.029297, 97.0], [92.062302, 89.0], [98.024498, 103.0], [103.0037, 133.0], [113.0243, 734.0], [116.035103, 999.0], [122.3909, 45.0], [175.024704, 298.0], [191.972794, 41.0], [193.035599, 373.0], [292.068115, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 240.0637 Da; putative annotation: N/A; putative formula: C11H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:5395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335676", "EXTRACTSCAN": "14137", "SCANS": "14137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0229020000-3793794d8ddcec084fa2"}, "peaks": [[55.256802, 12.0], [62.0056, 15.0], [92.064301, 16.0], [92.7313, 17.0], [125.572502, 16.0], [140.9086, 18.0], [193.086899, 76.0], [195.066406, 199.0], [233.046295, 22.0], [283.098206, 60.0], [284.105591, 90.0], [299.097809, 26.0], [299.128113, 96.0], [316.096313, 54.0], [329.104187, 25.0], [343.1185, 999.0], [359.113708, 30.0], [387.108002, 212.0], [583.181824, 251.0], [583.292603, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100508 Indole-3-carboxyaldehyde|Indole-3-aldehyde|3-Formylindole|1H-indole-3-carbaldehyde|beta-Indolylaldehyde (delta mass: 42.0111 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "186.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:9217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335677", "EXTRACTSCAN": "14138", "SCANS": "14138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-8728faeb85c9227a4461"}, "peaks": [[114.031197, 296.0], [115.042503, 223.0], [116.0476, 149.0], [144.044205, 999.0], [148.863297, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 350.0978 Da; putative annotation: N/A; putative formula: C21H18O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335678", "EXTRACTSCAN": "14139", "SCANS": "14139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-9730700000-2ea267143df60ce4a4b2"}, "peaks": [[53.3424, 38.0], [54.1474, 33.0], [59.012299, 225.0], [68.994202, 50.0], [71.012398, 223.0], [73.028297, 53.0], [75.334297, 37.0], [89.023003, 689.0], [91.864304, 60.0], [96.958397, 64.0], [99.007301, 157.0], [101.022903, 296.0], [112.984497, 48.0], [113.023201, 95.0], [119.034103, 120.0], [119.049004, 69.0], [125.022797, 60.0], [128.000397, 47.0], [131.033997, 77.0], [131.316299, 46.0], [149.044403, 254.0], [153.015701, 66.0], [165.0168, 47.0], [179.700699, 45.0], [191.565002, 47.0], [213.036804, 406.0], [217.5979, 41.0], [255.049698, 45.0], [299.114105, 58.0], [431.155792, 999.0], [453.137909, 391.0], [468.630402, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 676.4035 Da; putative annotation: N/A; putative formula: C34H60O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335679", "EXTRACTSCAN": "14140", "SCANS": "14140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9500001000-f15953a115e08df14d48"}, "peaks": [[55.017502, 36.0], [57.033199, 42.0], [58.004501, 15.0], [59.012402, 846.0], [69.033203, 26.0], [71.012398, 999.0], [72.991798, 53.0], [73.028099, 190.0], [75.007301, 14.0], [81.033096, 15.0], [83.012398, 141.0], [85.028099, 412.0], [85.999496, 42.0], [87.007301, 81.0], [89.023003, 741.0], [95.012497, 110.0], [97.028099, 63.0], [99.007401, 100.0], [101.023102, 783.0], [111.007599, 97.0], [112.015297, 72.0], [113.023102, 557.0], [115.038696, 13.0], [119.033699, 232.0], [124.015404, 101.0], [125.023102, 101.0], [129.018204, 27.0], [131.033997, 36.0], [141.018204, 16.0], [142.025696, 15.0], [143.033905, 96.0], [143.106705, 22.0], [149.044296, 17.0], [159.029007, 42.0], [161.044601, 56.0], [179.055206, 80.0], [469.352509, 14.0], [513.34259, 57.0], [531.351624, 12.0], [675.395996, 547.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NSC700145 CollisionEnergy:205060 (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335680", "EXTRACTSCAN": "14141", "SCANS": "14141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0190400000-02124961634845383a59"}, "peaks": [[67.584801, 11.0], [94.165802, 11.0], [151.002701, 47.0], [173.044296, 23.0], [174.9552, 71.0], [179.034698, 20.0], [191.055695, 20.0], [203.565308, 13.0], [227.034302, 82.0], [233.506195, 12.0], [242.943298, 21.0], [246.595398, 12.0], [255.029297, 190.0], [256.038086, 45.0], [284.032501, 999.0], [285.040588, 201.0], [307.022888, 22.0], [327.052704, 29.0], [359.4758, 12.0], [447.092987, 825.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 283.0364 Da; putative annotation: N/A; putative formula: C12H17NO-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:5551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335681", "EXTRACTSCAN": "14142", "SCANS": "14142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-077i-7900000000-73d73a9587872ddec762"}, "peaks": [[50.491699, 159.0], [53.1511, 160.0], [57.513401, 135.0], [59.012501, 248.0], [63.583599, 126.0], [71.012604, 151.0], [72.991699, 551.0], [73.027901, 615.0], [74.428001, 154.0], [85.028099, 405.0], [91.8013, 191.0], [99.047997, 154.0], [101.022903, 444.0], [103.039001, 164.0], [112.551498, 136.0], [113.023003, 999.0], [114.796402, 169.0], [131.033798, 663.0], [139.161499, 183.0], [157.013397, 342.0], [162.393204, 177.0], [175.024307, 566.0], [476.072296, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 446.1427 Da; putative annotation: N/A; putative formula: C14H23N8O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:12248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335682", "EXTRACTSCAN": "14143", "SCANS": "14143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0910300000-c977bad901edd90ba763"}, "peaks": [[50.126202, 32.0], [57.0331, 29.0], [61.9869, 26.0], [81.033203, 38.0], [83.012398, 75.0], [109.028099, 69.0], [123.0439, 303.0], [124.047501, 20.0], [125.023102, 357.0], [126.026398, 19.0], [135.0439, 29.0], [146.964401, 13.0], [151.002396, 30.0], [163.038696, 25.0], [166.026093, 51.0], [167.033905, 999.0], [168.037292, 66.0], [179.033798, 27.0], [191.034195, 12.0], [204.956497, 11.0], [245.082397, 16.0], [271.060699, 16.0], [289.071899, 160.0], [290.075012, 26.0], [451.124695, 700.0], [452.12851, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 288.0821 Da; putative annotation: N/A; putative formula: C16H16O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:10486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335683", "EXTRACTSCAN": "14144", "SCANS": "14144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-3489000000-1da603172b8da40a8e3c"}, "peaks": [[57.034, 60.0], [59.013199, 49.0], [61.5658, 19.0], [65.798798, 22.0], [69.768799, 20.0], [75.4916, 18.0], [75.93, 22.0], [83.049896, 329.0], [89.0242, 46.0], [96.080299, 25.0], [99.798897, 26.0], [99.935898, 20.0], [107.228302, 27.0], [109.029404, 30.0], [112.641899, 20.0], [112.985703, 39.0], [115.076698, 22.0], [117.6278, 21.0], [121.029503, 139.0], [122.044403, 22.0], [125.024498, 30.0], [135.045502, 37.0], [147.045197, 30.0], [160.184799, 23.0], [163.020294, 22.0], [165.055801, 49.0], [169.014496, 117.0], [170.528, 23.0], [193.759506, 24.0], [205.086899, 371.0], [206.090897, 39.0], [213.055893, 41.0], [217.087402, 24.0], [222.052094, 22.0], [227.035797, 21.0], [227.069, 674.0], [228.072296, 109.0], [260.099609, 26.0], [295.10321, 24.0], [299.093903, 25.0], [321.0784, 38.0], [327.123505, 200.0], [328.127289, 48.0], [349.105591, 999.0], [350.1091, 207.0], [436.923615, 28.0], [470.617493, 29.0], [581.764709, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3.beta.,8.xi.,9.xi.,14.xi.,17.xi.)-3-((Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide (delta mass: 46.0256 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.448000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_GE12_01_8435:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335684", "EXTRACTSCAN": "14145", "SCANS": "14145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1911001070-551b1c976714ae46248b"}, "peaks": [[71.017197, 23.0], [85.027496, 63.0], [89.022903, 52.0], [97.029701, 42.0], [99.006699, 16.0], [101.021896, 186.0], [111.043297, 56.0], [113.023102, 315.0], [119.032997, 76.0], [123.008202, 13.0], [125.023499, 71.0], [129.018799, 10.0], [141.018707, 27.0], [143.033295, 145.0], [145.046402, 11.0], [159.026093, 58.0], [161.043198, 388.0], [162.047394, 16.0], [167.039307, 19.0], [179.054901, 104.0], [221.065002, 74.0], [233.064407, 32.0], [245.066406, 37.0], [259.582092, 15.0], [263.077393, 65.0], [309.219696, 11.0], [323.098694, 176.0], [324.098389, 14.0], [373.243286, 27.0], [399.253387, 15.0], [399.931305, 10.0], [401.127502, 11.0], [435.146088, 26.0], [515.351929, 14.0], [517.315918, 125.0], [518.32373, 15.0], [677.367004, 14.0], [679.37323, 260.0], [680.371704, 31.0], [839.42218, 27.0], [840.430603, 23.0], [841.424927, 999.0], [842.43219, 220.0], [887.429626, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 226.0753 Da; putative annotation: N/A; putative formula: C6H10N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_GG6_01_8242:scan:335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335685", "EXTRACTSCAN": "14146", "SCANS": "14146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0019000000-60989a8f732d38a40970"}, "peaks": [[113.024498, 58.0], [149.048599, 29.0], [151.036606, 37.0], [164.994995, 49.0], [179.078705, 17.0], [181.046906, 21.0], [221.026093, 30.0], [221.080795, 21.0], [222.0755, 26.0], [239.000198, 20.0], [243.061401, 24.0], [247.102097, 21.0], [271.066895, 47.0], [280.061615, 16.0], [283.093109, 108.0], [294.09079, 10.0], [309.070709, 51.0], [311.082214, 21.0], [322.087311, 80.0], [323.093903, 209.0], [324.093414, 52.0], [337.105408, 16.0], [338.116608, 162.0], [339.087311, 352.0], [340.096985, 15.0], [353.086792, 17.0], [354.109711, 300.0], [369.135101, 999.0], [385.147491, 24.0], [387.141113, 36.0], [431.054413, 28.0], [526.256226, 23.0], [548.254211, 15.0], [594.095703, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 142.063 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run190:scan:454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335686", "EXTRACTSCAN": "14147", "SCANS": "14147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-4890000000-4e98387130a18d180c7d"}, "peaks": [[59.013599, 152.0], [59.015202, 36.0], [71.013702, 111.0], [72.989197, 28.0], [73.000603, 26.0], [73.629799, 28.0], [82.359596, 27.0], [85.029503, 42.0], [89.0243, 307.0], [99.045097, 654.0], [101.024399, 163.0], [101.2686, 29.0], [113.024399, 117.0], [115.040199, 115.0], [118.668198, 34.0], [119.034897, 124.0], [125.024498, 90.0], [131.327698, 30.0], [134.879593, 29.0], [143.029099, 41.0], [143.035004, 612.0], [159.029999, 63.0], [161.045593, 525.0], [169.695602, 29.0], [173.500305, 157.0], [179.056198, 511.0], [201.072098, 30.0], [202.078796, 999.0], [202.095901, 48.0], [202.101196, 116.0], [233.483002, 29.0], [247.452698, 28.0], [263.077606, 112.0], [276.4599, 30.0], [277.093201, 496.0], [277.129486, 862.0], [287.077301, 89.0], [294.701202, 28.0], [308.617889, 27.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 168.1152 Da; putative annotation: N/A; putative formula: C10H16O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335687", "EXTRACTSCAN": "14148", "SCANS": "14148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9500000000-8d4e7006cf835a6cc247"}, "peaks": [[55.017799, 65.0], [57.033501, 47.0], [59.012798, 559.0], [69.033501, 19.0], [71.012802, 999.0], [72.015999, 35.0], [72.991997, 32.0], [73.023804, 15.0], [73.028503, 402.0], [74.023499, 15.0], [75.007599, 38.0], [83.012703, 121.0], [83.049301, 14.0], [85.028397, 489.0], [86.031998, 14.0], [87.007698, 54.0], [87.044098, 15.0], [89.023399, 154.0], [95.012703, 72.0], [97.028297, 41.0], [97.064499, 13.0], [99.007797, 152.0], [99.043999, 24.0], [101.0233, 815.0], [102.026398, 34.0], [111.0438, 19.0], [112.984596, 41.0], [113.014198, 18.0], [113.0233, 478.0], [114.026802, 37.0], [115.039001, 20.0], [119.033699, 43.0], [125.023399, 22.0], [125.058998, 17.0], [127.039398, 14.0], [129.018295, 14.0], [139.075104, 21.0], [143.033997, 29.0], [151.0392, 16.0], [153.054001, 18.0], [159.029205, 98.0], [161.0448, 375.0], [162.048203, 24.0], [167.106995, 44.0], [195.029205, 18.0], [221.048096, 27.0], [243.102097, 21.0], [287.053711, 13.0], [329.122711, 24.0], [329.161102, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 90.0331 Da; putative annotation: N/A; putative formula: C4H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P7_G1_G4:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335688", "EXTRACTSCAN": "14149", "SCANS": "14149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0439000000-f848f433f46a35de218d"}, "peaks": [[107.049896, 11.0], [109.065697, 49.0], [121.065399, 14.0], [122.037003, 24.0], [123.044899, 171.0], [123.081299, 28.0], [125.060501, 89.0], [135.081299, 25.0], [136.052704, 84.0], [137.060501, 278.0], [145.065201, 15.0], [149.060394, 86.0], [151.075806, 20.0], [162.067795, 15.0], [163.076096, 43.0], [171.138596, 13.0], [173.463196, 12.0], [177.091705, 27.0], [188.083405, 11.0], [201.091904, 42.0], [203.107498, 207.0], [243.138107, 11.0], [257.15451, 24.0], [259.133209, 15.0], [269.117615, 17.0], [270.126892, 25.0], [271.133606, 14.0], [284.141602, 30.0], [285.149414, 108.0], [297.149414, 13.0], [299.165009, 184.0], [301.180695, 204.0], [309.148987, 23.0], [311.165314, 96.0], [324.135406, 12.0], [327.15979, 999.0], [329.175507, 705.0], [339.158691, 12.0], [357.171295, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 195.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S059:scan:9140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335689", "EXTRACTSCAN": "14150", "SCANS": "14150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0907000000-e87c5c03943afc6680ad"}, "peaks": [[134.059906, 132.0], [150.043793, 40.0], [153.095306, 61.0], [178.049805, 999.0], [179.052094, 129.0], [180.048599, 33.0], [193.058395, 34.0], [194.043106, 57.0], [195.061798, 34.0], [303.068604, 57.0], [338.165497, 136.0], [355.196808, 92.0], [368.091888, 79.0], [369.077789, 252.0], [370.07901, 63.0], [370.105194, 95.0], [371.144897, 79.0], [372.111694, 32.0], [372.167603, 47.0], [373.060699, 63.0], [373.094788, 126.0], [373.202393, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 678.2953 Da; putative annotation: N/A; putative formula: C41H38N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335690", "EXTRACTSCAN": "14151", "SCANS": "14151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-6910000000-fd4a711a20a3225c4327"}, "peaks": [[53.518398, 63.0], [59.012402, 139.0], [62.801102, 61.0], [64.585098, 62.0], [65.765701, 50.0], [68.528801, 49.0], [70.074097, 55.0], [71.012299, 355.0], [73.028, 634.0], [74.3899, 52.0], [83.012299, 368.0], [85.027901, 101.0], [97.028099, 280.0], [99.007202, 65.0], [101.022903, 999.0], [113.023102, 498.0], [117.054199, 100.0], [125.023102, 99.0], [143.033707, 201.0], [145.048996, 110.0], [159.065308, 520.0], [160.066193, 71.0], [161.044495, 818.0], [200.072403, 65.0], [219.087402, 257.0], [261.445404, 81.0], [279.108398, 274.0], [499.203308, 103.0], [631.388489, 79.0], [754.740417, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 410.231 Da; putative annotation: N/A; putative formula: C25H35N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4c-SA3-CC:scan:7512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335691", "EXTRACTSCAN": "14152", "SCANS": "14152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-6910100000-e535d3f515ee25681bd7"}, "peaks": [[54.526001, 311.0], [54.584099, 309.0], [59.012199, 666.0], [71.0121, 819.0], [74.8405, 353.0], [89.023201, 999.0], [101.023201, 594.0], [111.384399, 360.0], [113.022903, 908.0], [120.0233, 357.0], [131.033295, 427.0], [139.813202, 451.0], [149.0448, 628.0], [153.2323, 434.0], [153.5811, 474.0], [225.502502, 426.0], [268.113403, 382.0], [476.308502, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 314.2102 Da; putative annotation: N/A; putative formula: C18H34S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-B-CC:scan:5841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335692", "EXTRACTSCAN": "14153", "SCANS": "14153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9500100000-af643a1651c71f88d27d"}, "peaks": [[53.618599, 42.0], [59.012299, 999.0], [61.465401, 36.0], [69.089699, 37.0], [70.445198, 38.0], [71.012299, 665.0], [72.991402, 96.0], [73.027901, 131.0], [78.122597, 46.0], [85.028, 163.0], [87.007103, 52.0], [87.740501, 47.0], [89.023003, 350.0], [92.106598, 107.0], [92.112602, 66.0], [97.027702, 44.0], [99.007103, 82.0], [101.022903, 523.0], [113.023201, 453.0], [119.033501, 272.0], [137.703201, 40.0], [143.033905, 108.0], [161.044693, 231.0], [175.622803, 41.0], [179.054901, 96.0], [209.330002, 50.0], [289.201385, 141.0], [377.64621, 47.0], [380.996796, 44.0], [433.244293, 386.0], [437.99231, 46.0], [451.251587, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 291.1179 Da; putative annotation: N/A; putative formula: C19H18NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB18:scan:1496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335693", "EXTRACTSCAN": "14154", "SCANS": "14154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5790000000-507bcd791e30fc50a580"}, "peaks": [[59.012901, 392.0], [71.0187, 322.0], [89.0243, 217.0], [112.983704, 54.0], [113.0354, 244.0], [119.037498, 56.0], [125.034103, 57.0], [149.045105, 62.0], [170.058304, 133.0], [184.072906, 657.0], [290.110687, 999.0], [290.131012, 434.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381073-01_C23H32O9_D-Glucitol, 1,5-anhydro-1-C-[2,6-dihydroxy-3-(methoxycarbonyl)-4-[(3Z,5Z)-3,5-nonadien-1-yl]phenyl]-, (1S)- (delta mass: 67.9886 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_RA3_01_8253:scan:534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335694", "EXTRACTSCAN": "14155", "SCANS": "14155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0054900000-d2833b8c0e0412823aa1"}, "peaks": [[162.031403, 47.0], [227.143204, 38.0], [243.149506, 79.0], [255.141098, 49.0], [271.1362, 74.0], [299.132507, 608.0], [329.144501, 265.0], [331.160095, 166.0], [338.983307, 51.0], [368.983704, 55.0], [375.010406, 51.0], [378.53241, 22.0], [393.171906, 39.0], [414.969696, 99.0], [419.173309, 999.0], [439.979004, 38.0], [451.193695, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_18:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-9-en-1-yl)oxy)propan-2-yl oleate (delta mass: 117.9656 Da; putative annotation: N/A; putative formula: C3H5O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "846.526000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_33_NEG_fotoquimica_escuro_controle3_20min:scan:4013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335695", "EXTRACTSCAN": "14156", "SCANS": "14156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090300300-b8b92a1d4252d370b125"}, "peaks": [[196.046097, 34.0], [281.233612, 40.0], [281.254089, 999.0], [282.25119, 101.0], [446.313385, 152.0], [446.325897, 76.0], [464.321899, 242.0], [564.28363, 28.0], [728.558899, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309357 Coumaroyl Hexoside (isomer of 691, 692) (delta mass: 326.0507 Da; putative annotation: N/A; putative formula: C12H14N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.40.LWS3_neg:scan:2644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335696", "EXTRACTSCAN": "14157", "SCANS": "14157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0903000000-d122fd1948facc37a5b8"}, "peaks": [[119.050102, 307.0], [120.052597, 33.0], [147.043594, 13.0], [163.039795, 999.0], [164.043594, 95.0], [165.044998, 10.0], [325.09259, 391.0], [326.096008, 64.0], [327.10849, 28.0], [337.093597, 11.0], [651.191772, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU110653 Methylparaben|methyl 4-hydroxybenzoate (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_D3_249:scan:1149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335697", "EXTRACTSCAN": "14158", "SCANS": "14158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0900000000-b9609be635861a8d5b46"}, "peaks": [[82.005501, 18.0], [91.018402, 19.0], [92.026299, 91.0], [95.013496, 85.0], [96.958, 26.0], [98.971603, 36.0], [108.0215, 115.0], [120.021599, 24.0], [121.029404, 124.0], [122.969704, 74.0], [123.008904, 25.0], [136.016495, 224.0], [146.868896, 14.0], [151.039993, 339.0], [160.934097, 87.0], [179.035004, 999.0], [180.859497, 63.0], [180.941101, 28.0], [181.050705, 987.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ310352 Warfarin|2-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-4-one|Coumafen (delta mass: 330.0872 Da; putative annotation: N/A; putative formula: C14H19O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_08:scan:4599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335698", "EXTRACTSCAN": "14159", "SCANS": "14159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0709000000-dd915e7a9783828471bf"}, "peaks": [[57.032501, 16.0], [57.036201, 12.0], [146.428299, 11.0], [161.024307, 782.0], [250.054001, 86.0], [250.0867, 20.0], [307.097595, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 26.1039 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335699", "EXTRACTSCAN": "14160", "SCANS": "14160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0900000000-1b842652b0f7dea8a4c9"}, "peaks": [[57.554001, 12.0], [132.045502, 19.0], [133.977005, 10.0], [134.061295, 999.0], [134.142593, 24.0], [134.988007, 12.0], [135.064697, 34.0], [177.922394, 12.0], [178.051193, 845.0], [178.175598, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 294.1655 Da; putative annotation: N/A; putative formula: C11H29N4O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_5NEG:scan:5615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335700", "EXTRACTSCAN": "14161", "SCANS": "14161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4700900000-17ebf5bfd8a8cbdb1435"}, "peaks": [[64.9674, 13.0], [69.600502, 14.0], [71.014198, 68.0], [72.993599, 121.0], [73.029701, 44.0], [75.009201, 34.0], [78.175903, 16.0], [85.030197, 167.0], [87.009102, 20.0], [89.024902, 45.0], [93.0718, 14.0], [95.014297, 33.0], [95.354599, 17.0], [99.009399, 31.0], [101.0252, 96.0], [102.4188, 14.0], [103.004303, 65.0], [112.797203, 16.0], [113.021202, 20.0], [113.025299, 362.0], [131.035904, 59.0], [133.015106, 40.0], [146.927994, 15.0], [162.4375, 15.0], [173.475204, 43.0], [175.026199, 44.0], [189.067703, 17.0], [193.037201, 330.0], [225.028305, 14.0], [288.323303, 15.0], [311.22641, 24.0], [376.698212, 14.0], [411.363312, 14.0], [443.215698, 19.0], [443.357391, 28.0], [449.314789, 43.0], [455.257599, 15.0], [455.905304, 15.0], [487.205597, 999.0], [487.255005, 69.0], [487.295593, 93.0], [487.341888, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE HYDRATE (delta mass: 388.1237 Da; putative annotation: N/A; putative formula: C14H30O6P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1053.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335701", "EXTRACTSCAN": "14162", "SCANS": "14162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017i-0509207000-464c1ed6a497f52b4b5e"}, "peaks": [[89.023697, 132.0], [89.024498, 134.0], [101.022903, 99.0], [101.023804, 150.0], [101.024803, 143.0], [161.045395, 125.0], [161.047302, 102.0], [179.048996, 94.0], [179.0513, 287.0], [179.053604, 501.0], [179.055893, 668.0], [179.058105, 535.0], [179.060394, 315.0], [179.062698, 109.0], [341.094604, 136.0], [341.100586, 268.0], [341.106598, 403.0], [341.112488, 381.0], [341.1185, 240.0], [341.124512, 110.0], [369.098206, 157.0], [369.104889, 187.0], [369.111694, 134.0], [383.096497, 99.0], [383.103607, 330.0], [383.110687, 618.0], [383.117798, 886.0], [383.124908, 783.0], [383.131989, 480.0], [383.139099, 201.0], [443.132385, 124.0], [443.141205, 155.0], [443.150085, 116.0], [485.126709, 94.0], [485.13681, 191.0], [485.146912, 291.0], [485.157104, 281.0], [485.167206, 178.0], [503.155304, 129.0], [503.165985, 133.0], [665.171692, 255.0], [665.187927, 577.0], [665.204224, 926.0], [665.22052, 999.0], [665.236816, 675.0], [665.253113, 349.0], [665.269287, 105.0], [666.197998, 106.0], [666.214294, 150.0], [666.230713, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 298.2509 Da; putative annotation: N/A; putative formula: C18H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335702", "EXTRACTSCAN": "14163", "SCANS": "14163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-8695000000-f5c888005d38974d7866"}, "peaks": [[57.0336, 11.0], [59.012798, 177.0], [68.994797, 26.0], [69.033897, 11.0], [71.012802, 129.0], [72.992104, 33.0], [73.028503, 56.0], [75.008003, 14.0], [83.012901, 20.0], [85.028198, 48.0], [87.007698, 444.0], [87.013802, 13.0], [88.011002, 12.0], [89.0233, 153.0], [95.012604, 11.0], [97.0289, 18.0], [99.007698, 17.0], [101.015701, 13.0], [101.023399, 433.0], [102.026802, 20.0], [109.028702, 13.0], [112.984703, 20.0], [113.023399, 88.0], [115.039497, 13.0], [119.033798, 66.0], [123.044197, 14.0], [125.023499, 37.0], [125.096001, 15.0], [143.034195, 116.0], [144.037598, 12.0], [161.044907, 49.0], [163.075394, 12.0], [179.055603, 23.0], [269.248688, 999.0], [270.252197, 205.0], [271.255707, 17.0], [277.144196, 20.0], [283.264496, 26.0], [291.159485, 19.0], [303.276398, 22.0], [323.053711, 17.0], [323.098511, 531.0], [323.143188, 17.0], [324.102112, 95.0], [325.184387, 34.0], [341.108002, 39.0], [408.98819, 12.0], [595.351929, 14.0], [639.325928, 12.0], [639.446777, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2',4,4'-Tetrahydroxybenzophenone (delta mass: 71.9845 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:4516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335703", "EXTRACTSCAN": "14164", "SCANS": "14164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvi-0961000000-5f9ba30de0276f039937"}, "peaks": [[56.007599, 80.0], [62.111, 91.0], [62.305401, 80.0], [69.583702, 96.0], [98.434402, 77.0], [109.028397, 699.0], [112.984497, 186.0], [125.023399, 98.0], [151.002701, 454.0], [152.0112, 151.0], [153.018295, 379.0], [159.142593, 86.0], [163.002808, 999.0], [178.997803, 753.0], [181.012695, 99.0], [190.997894, 658.0], [206.992493, 557.0], [208.001099, 132.0], [227.034103, 381.0], [245.045197, 258.0], [255.029007, 443.0], [258.016815, 97.0], [258.075989, 99.0], [259.009888, 126.0], [263.522797, 90.0], [271.024689, 204.0], [273.040985, 153.0], [274.035187, 120.0], [285.733887, 96.0], [299.019409, 337.0], [302.065887, 183.0], [317.029785, 319.0], [317.089111, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromoprotocatechualdehyde (delta mass: 71.9849 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ144_neg_1:scan:2350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335704", "EXTRACTSCAN": "14165", "SCANS": "14165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4690000000-9a4616aed54e2c0a2423"}, "peaks": [[59.012901, 18.0], [78.9179, 430.0], [78.922096, 11.0], [79.017899, 94.0], [79.956398, 13.0], [80.915604, 18.0], [80.963898, 11.0], [81.033699, 13.0], [87.008003, 12.0], [91.017899, 27.0], [92.9972, 283.0], [93.032997, 17.0], [96.958801, 14.0], [97.028397, 12.0], [107.012901, 100.0], [107.8507, 10.0], [109.028603, 22.0], [119.012497, 28.0], [125.023804, 81.0], [135.007797, 406.0], [137.023605, 187.0], [153.018799, 72.0], [163.003006, 561.0], [181.013, 17.0], [186.645905, 11.0], [199.0755, 13.0], [199.1129, 14.0], [199.132507, 19.0], [212.918304, 21.0], [214.911499, 18.0], [214.934692, 338.0], [225.070297, 20.0], [230.928299, 13.0], [240.913803, 73.0], [242.929794, 999.0], [243.070007, 10.0], [243.102905, 30.0], [258.924408, 24.0], [260.940399, 389.0], [286.920685, 73.0], [287.058685, 18.0], [287.093414, 26.0], [287.154999, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 528.1559 Da; putative annotation: N/A; putative formula: C27H28O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335705", "EXTRACTSCAN": "14166", "SCANS": "14166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-496bc2b351a2e18a754b"}, "peaks": [[71.012299, 12.0], [74.023102, 11.0], [91.796898, 14.0], [93.033203, 36.0], [110.022697, 14.0], [111.043701, 23.0], [113.033997, 23.0], [113.070503, 11.0], [117.032898, 22.0], [130.085693, 16.0], [131.044693, 11.0], [134.035995, 339.0], [134.046402, 13.0], [135.044006, 118.0], [137.022797, 21.0], [149.059692, 63.0], [155.034103, 49.0], [161.023193, 14.0], [167.033798, 14.0], [173.044403, 337.0], [179.033905, 225.0], [191.055099, 171.0], [193.049698, 999.0], [194.052704, 31.0], [353.087097, 20.0], [367.102997, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 371.7512 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.793000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335706", "EXTRACTSCAN": "14167", "SCANS": "14167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-abd9726caa8177bd7ea6"}, "peaks": [[121.028099, 14.0], [133.028305, 57.0], [134.036102, 30.0], [135.0439, 218.0], [137.023193, 45.0], [139.038895, 10.0], [161.0233, 117.0], [178.026199, 20.0], [179.033997, 320.0], [193.049698, 999.0], [339.050507, 13.0], [373.093292, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 199.8078 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095323:UNIFAL_T_ESIn_052:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335707", "EXTRACTSCAN": "14168", "SCANS": "14168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1918300000-9c53ec2dca452740c0c1"}, "peaks": [[66.102898, 20.0], [66.109497, 27.0], [66.121498, 30.0], [66.137299, 23.0], [66.146301, 27.0], [66.158798, 25.0], [66.168404, 34.0], [66.248802, 23.0], [111.081802, 48.0], [149.097504, 66.0], [152.994904, 37.0], [161.096298, 30.0], [183.011093, 836.0], [184.014008, 75.0], [185.008698, 84.0], [185.040405, 23.0], [185.064102, 23.0], [185.082108, 22.0], [185.099701, 34.0], [185.114304, 24.0], [185.128601, 22.0], [185.172195, 23.0], [185.222305, 27.0], [185.239899, 27.0], [185.273804, 21.0], [187.090805, 20.0], [197.028397, 26.0], [215.107193, 20.0], [229.0522, 173.0], [230.055893, 20.0], [239.073196, 25.0], [259.153809, 68.0], [325.183502, 999.0], [326.187103, 152.0], [327.181396, 56.0], [345.194305, 21.0], [369.174286, 36.0], [369.206909, 31.0], [369.227112, 23.0], [383.207794, 21.0], [388.2146, 47.0], [413.197388, 65.0], [415.196686, 66.0], [420.242401, 40.0], [443.2099, 169.0], [444.211792, 42.0], [464.298309, 70.0], [465.306213, 21.0], [497.296295, 23.0], [514.284424, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 346.142 Da; putative annotation: N/A; putative formula: C12H22N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335708", "EXTRACTSCAN": "14169", "SCANS": "14169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1039000000-74310c45735c911a6b22"}, "peaks": [[59.012798, 13.0], [67.021103, 14.0], [71.0131, 17.0], [72.353203, 13.0], [73.028603, 162.0], [109.028603, 14.0], [175.097702, 75.0], [211.077698, 83.0], [219.260696, 14.0], [243.067307, 76.0], [256.045105, 16.0], [267.23349, 15.0], [269.081787, 165.0], [270.094696, 16.0], [271.099609, 80.0], [274.432495, 18.0], [343.116302, 999.0], [344.125702, 32.0], [345.132599, 246.0], [397.086487, 16.0], [445.904205, 15.0], [629.811584, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 86.0361 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:4157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335709", "EXTRACTSCAN": "14170", "SCANS": "14170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9500000000-bee34fd6b82d22892064"}, "peaks": [[50.4627, 50.0], [59.673199, 55.0], [66.0336, 999.0], [105.125603, 67.0], [110.023399, 222.0], [118.687302, 55.0], [152.070602, 201.0], [193.022903, 58.0], [196.061401, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 454.344 Da; putative annotation: N/A; putative formula: C24H47N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098445_n:scan:2530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335710", "EXTRACTSCAN": "14171", "SCANS": "14171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9610100000-9f9d39e61ed775a22355"}, "peaks": [[56.450298, 229.0], [56.497501, 195.0], [59.012299, 449.0], [60.2747, 192.0], [66.073799, 252.0], [70.688499, 204.0], [71.012497, 498.0], [72.991501, 999.0], [77.374397, 220.0], [79.764099, 212.0], [89.023003, 305.0], [95.610901, 234.0], [101.023003, 271.0], [113.022903, 615.0], [131.033295, 375.0], [133.013306, 276.0], [156.958801, 238.0], [169.330399, 228.0], [193.034897, 874.0], [204.421799, 241.0], [221.582108, 268.0], [331.157288, 251.0], [449.231598, 268.0], [456.199402, 254.0], [551.153809, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 120.0205 Da; putative annotation: Sesamol; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run239:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335711", "EXTRACTSCAN": "14172", "SCANS": "14172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-0c28ab13479336ebe70d"}, "peaks": [[81.034103, 60.0], [83.049896, 358.0], [93.034401, 551.0], [108.022003, 13.0], [109.029404, 112.0], [111.045097, 115.0], [117.034798, 16.0], [121.029404, 249.0], [123.045197, 26.0], [127.0401, 108.0], [137.024399, 999.0], [139.040207, 136.0], [145.029694, 10.0], [155.035004, 115.0], [281.06601, 31.0], [387.109009, 10.0], [543.151978, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 150.0316 Da; putative annotation: 3-Hydroxymandelic acid; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run998:scan:1069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335712", "EXTRACTSCAN": "14173", "SCANS": "14173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3920000000-875e877e4c46df99bb8f"}, "peaks": [[59.013699, 319.0], [59.015499, 16.0], [71.013802, 125.0], [74.409698, 12.0], [75.945602, 11.0], [85.029503, 26.0], [87.008598, 13.0], [89.024399, 228.0], [93.034599, 53.0], [93.672997, 12.0], [94.050301, 11.0], [101.024399, 89.0], [108.021896, 25.0], [109.029503, 23.0], [113.024498, 62.0], [119.035103, 121.0], [121.029602, 378.0], [123.045197, 999.0], [123.050697, 24.0], [123.053101, 18.0], [125.024803, 13.0], [128.688095, 10.0], [131.035004, 17.0], [132.046799, 21.0], [143.035004, 41.0], [143.543396, 10.0], [149.045807, 17.0], [153.019302, 64.0], [161.045593, 68.0], [167.035095, 20.0], [169.014603, 25.0], [169.039703, 13.0], [173.502197, 33.0], [179.056107, 348.0], [201.218307, 12.0], [202.078796, 514.0], [202.095901, 126.0], [202.100494, 67.0], [202.106903, 27.0], [202.984207, 13.0], [280.283112, 13.0], [285.099091, 16.0], [321.309998, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 370.1623 Da; putative annotation: Tuberonic acid glucoside; putative formula: C18H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:3780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335713", "EXTRACTSCAN": "14174", "SCANS": "14174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0awj-9500000000-f95e8faa1ea95a5896fa"}, "peaks": [[59.0126, 999.0], [62.905998, 109.0], [65.619797, 111.0], [69.352402, 113.0], [69.577698, 625.0], [71.012604, 718.0], [77.925598, 97.0], [81.575104, 104.0], [85.027901, 190.0], [89.023102, 770.0], [96.777496, 218.0], [101.022903, 384.0], [113.022499, 204.0], [131.0336, 633.0], [149.044205, 661.0], [191.054703, 371.0], [229.4384, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 162.0547 Da; putative annotation: myo-Inositol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-rf:scan:6498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335714", "EXTRACTSCAN": "14175", "SCANS": "14175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1816255910-b0d694e3865b859dfd96"}, "peaks": [[59.0131, 117.0], [61.984001, 183.0], [99.924103, 67.0], [113.020103, 67.0], [125.0028, 67.0], [141.010895, 233.0], [143.025696, 67.0], [161.041595, 999.0], [179.052307, 183.0], [221.056107, 67.0], [281.090088, 183.0], [323.101288, 183.0], [341.094208, 799.0], [383.119995, 233.0], [425.131592, 183.0], [443.136597, 233.0], [485.154785, 117.0], [503.161713, 300.0], [545.188599, 383.0], [587.193604, 433.0], [603.219177, 67.0], [605.205505, 183.0], [638.901611, 67.0], [642.872192, 67.0], [648.793823, 67.0], [665.198486, 366.0], [667.222595, 67.0], [679.289124, 67.0], [685.140381, 67.0], [688.894104, 67.0], [689.801819, 67.0], [703.86969, 67.0], [706.777283, 67.0], [706.878113, 67.0], [706.990173, 67.0], [707.221924, 483.0], [707.820129, 67.0], [708.833679, 67.0], [709.780701, 67.0], [710.316223, 67.0], [718.855591, 67.0], [726.858521, 67.0], [730.869019, 67.0], [731.169189, 67.0], [731.332581, 67.0], [739.897583, 67.0], [749.23938, 233.0], [767.059082, 117.0], [827.105286, 117.0], [827.28717, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 626.3391 Da; putative annotation: (2E,6E,10E,14S)-14-((2-O-.beta.-D-Glucopyranosyl-.beta.-D-glucopyranosyl)oxy)-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid; putative formula: C32H50O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335715", "EXTRACTSCAN": "14176", "SCANS": "14176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9601000000-6d992377f2045af8a0b0"}, "peaks": [[59.012699, 999.0], [65.005798, 59.0], [71.012703, 581.0], [73.028503, 129.0], [83.247398, 64.0], [85.028503, 167.0], [87.007698, 72.0], [87.073997, 67.0], [89.0233, 857.0], [91.387604, 61.0], [97.028397, 77.0], [99.007698, 74.0], [101.0233, 889.0], [113.023399, 466.0], [119.033997, 408.0], [125.023201, 75.0], [143.034302, 82.0], [155.433304, 62.0], [161.044693, 220.0], [179.055496, 148.0], [179.257599, 71.0], [193.8992, 62.0], [201.387299, 68.0], [205.070999, 79.0], [295.769592, 78.0], [303.507202, 255.0], [371.740906, 76.0], [374.158691, 64.0], [403.310394, 83.0], [529.119202, 79.0], [535.606812, 88.0], [578.095581, 77.0], [581.755615, 72.0], [661.344604, 145.0], [664.26123, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 340.101 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098415_n:scan:150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335716", "EXTRACTSCAN": "14177", "SCANS": "14177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hot-9800010000-8e6055dfb66a64591d15"}, "peaks": [[51.166698, 186.0], [59.0126, 436.0], [64.594704, 175.0], [70.769699, 168.0], [71.012497, 455.0], [73.606201, 176.0], [76.062103, 183.0], [85.028397, 224.0], [89.022697, 412.0], [96.958504, 999.0], [101.023102, 749.0], [113.023102, 293.0], [116.859497, 202.0], [122.199799, 256.0], [129.018997, 229.0], [149.667694, 235.0], [160.014404, 221.0], [161.044296, 312.0], [176.900803, 637.0], [191.705902, 216.0], [317.560486, 233.0], [519.15863, 754.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3,5-dihydroxybenzoate (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_38_Col_FR_3h_5ul_ddms2:scan:3056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335717", "EXTRACTSCAN": "14178", "SCANS": "14178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-1910000000-362caa12edb5a2da4eff"}, "peaks": [[50.3522, 66.0], [55.910702, 56.0], [57.149601, 65.0], [59.012699, 121.0], [60.229, 55.0], [61.379902, 64.0], [62.653801, 59.0], [65.567497, 59.0], [76.7052, 59.0], [83.0243, 72.0], [91.9282, 65.0], [92.152, 53.0], [94.767799, 56.0], [98.038101, 60.0], [101.737801, 61.0], [102.499603, 65.0], [102.947701, 88.0], [108.018097, 65.0], [108.0205, 379.0], [109.028503, 106.0], [109.563499, 88.0], [123.007599, 198.0], [124.015503, 291.0], [124.656799, 79.0], [126.041496, 64.0], [135.044006, 257.0], [137.059906, 312.0], [138.031204, 69.0], [139.038803, 92.0], [140.389893, 62.0], [146.937607, 86.0], [146.960205, 173.0], [152.010498, 250.0], [152.916794, 62.0], [153.018295, 165.0], [159.498199, 65.0], [161.959, 71.0], [169.239502, 62.0], [171.196106, 62.0], [171.585693, 65.0], [174.954803, 88.0], [178.733398, 58.0], [181.049698, 999.0], [192.998596, 67.0], [217.902496, 204.0], [229.148605, 72.0], [239.979706, 68.0], [285.061493, 250.0], [299.789215, 62.0], [303.473389, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 130.0086 Da; putative annotation: N/A; putative formula: C7H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:2300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335718", "EXTRACTSCAN": "14179", "SCANS": "14179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-9701000000-a3ac9e5cd055c89c9286"}, "peaks": [[52.135899, 40.0], [55.0177, 44.0], [55.1945, 46.0], [56.979301, 136.0], [57.151402, 44.0], [59.012699, 596.0], [60.669201, 44.0], [62.598099, 48.0], [68.936699, 44.0], [71.012604, 852.0], [73.028198, 206.0], [74.9897, 86.0], [79.949203, 54.0], [83.012703, 98.0], [85.010498, 253.0], [85.028198, 293.0], [86.817398, 47.0], [89.023201, 260.0], [89.024902, 43.0], [99.007599, 55.0], [100.843697, 44.0], [101.023102, 383.0], [103.021103, 999.0], [113.023102, 427.0], [116.8255, 53.0], [119.0336, 84.0], [129.000305, 305.0], [129.601593, 47.0], [153.702301, 44.0], [159.028503, 82.0], [161.044296, 383.0], [178.976303, 59.0], [261.834991, 54.0], [277.515015, 48.0], [296.734406, 51.0], [297.080688, 45.0], [309.063904, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 570.3404 Da; putative annotation: N/A; putative formula: C30H50O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335719", "EXTRACTSCAN": "14180", "SCANS": "14180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900017000-9f6a37acc2ecc490b1a7"}, "peaks": [[59.012299, 125.0], [68.230103, 34.0], [71.012604, 303.0], [73.028099, 91.0], [74.598297, 29.0], [85.028, 112.0], [85.786102, 26.0], [89.023003, 82.0], [99.0075, 46.0], [101.023201, 328.0], [103.038498, 68.0], [112.276001, 27.0], [113.023201, 199.0], [125.564499, 25.0], [159.028595, 73.0], [159.482605, 31.0], [161.044495, 275.0], [162.031601, 30.0], [163.059906, 53.0], [167.978699, 33.0], [181.121796, 27.0], [218.176102, 32.0], [246.775696, 30.0], [261.155914, 34.0], [442.98349, 31.0], [539.322693, 204.0], [685.38031, 999.0], [713.378906, 35.0], [731.392212, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clovamide (delta mass: 718.1989 Da; putative annotation: N/A; putative formula: C32H40N4O9P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1076.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_RC10_01_2987:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335720", "EXTRACTSCAN": "14181", "SCANS": "14181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0927000000-425e40e0eb9e496c3aba"}, "peaks": [[135.0457, 455.0], [136.0504, 11.0], [160.039902, 77.0], [161.0242, 190.0], [162.029297, 19.0], [178.051697, 456.0], [179.0383, 53.0], [196.062607, 52.0], [222.042496, 389.0], [223.048492, 25.0], [314.096893, 15.0], [315.114197, 10.0], [358.093506, 999.0], [359.096497, 101.0], [360.095612, 20.0], [555.15332, 18.0], [717.198914, 57.0], [718.204285, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Physodic acid (delta mass: 940.3929 Da; putative annotation: N/A; putative formula: C50H60N4O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1409.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_GC2_01_3305:scan:444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335721", "EXTRACTSCAN": "14182", "SCANS": "14182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0003900000-67808840525a53a98804"}, "peaks": [[133.103302, 11.0], [247.096603, 23.0], [283.133789, 42.0], [285.117188, 20.0], [310.120911, 24.0], [324.135986, 20.0], [326.114288, 13.0], [327.124115, 11.0], [357.207092, 32.0], [381.206787, 238.0], [382.209412, 26.0], [383.187714, 207.0], [384.189087, 20.0], [425.197601, 352.0], [426.200409, 43.0], [469.188202, 999.0], [470.191711, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381212-01![6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-4,5-dihydroxy-2-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 378.5942 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_RE12_01_3182:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335722", "EXTRACTSCAN": "14183", "SCANS": "14183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0229002300-34393abe161c29ddd883"}, "peaks": [[99.756599, 34.0], [109.630699, 15.0], [130.770401, 15.0], [149.2659, 23.0], [151.003998, 100.0], [160.185501, 39.0], [164.014008, 32.0], [167.658798, 20.0], [178.997101, 28.0], [191.001404, 26.0], [243.027603, 37.0], [255.037399, 168.0], [271.023712, 140.0], [300.028412, 999.0], [301.028992, 146.0], [344.08551, 31.0], [355.036591, 31.0], [368.171509, 29.0], [432.104401, 30.0], [447.086914, 30.0], [587.43927, 35.0], [591.138977, 31.0], [608.777588, 21.0], [608.849182, 16.0], [608.947021, 26.0], [609.14563, 134.0], [610.132019, 32.0], [611.158386, 21.0], [611.376892, 11.0], [651.111023, 26.0], [694.253784, 22.0], [755.118896, 30.0], [755.177979, 269.0], [756.179504, 163.0], [758.199402, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 40:6 (delta mass: 81.9982 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "991.548000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_12.74:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335723", "EXTRACTSCAN": "14184", "SCANS": "14184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000000009-dc7515eee2093cbaaeed"}, "peaks": [[241.013901, 25.0], [283.26239, 32.0], [327.238098, 20.0], [419.250488, 23.0], [581.317688, 31.0], [625.279724, 12.0], [773.5271, 17.0], [773.555603, 17.0], [885.544678, 44.0], [885.586792, 25.0], [909.555115, 999.0], [923.474976, 18.0], [991.41449, 13.0], [991.464172, 15.0], [991.523987, 17.0], [991.557983, 34.0], [991.635681, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 48.0207 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B5:scan:799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335724", "EXTRACTSCAN": "14185", "SCANS": "14185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-3219000000-2844aa80ca6bcad0817c"}, "peaks": [[52.426399, 105.0], [56.894402, 131.0], [65.5811, 137.0], [65.6362, 153.0], [71.220497, 116.0], [73.189796, 133.0], [92.964104, 136.0], [94.570099, 127.0], [106.778702, 139.0], [115.829399, 150.0], [134.785995, 161.0], [146.291794, 155.0], [188.8741, 145.0], [201.055099, 318.0], [312.264404, 157.0], [339.086792, 926.0], [354.110901, 999.0], [369.134796, 540.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380896-01_C32H42O14_ (delta mass: 650.2502 Da; putative annotation: N/A; putative formula: C36H30N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1299.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_RE7_01_8283:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335725", "EXTRACTSCAN": "14186", "SCANS": "14186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900005000-b9841df1c18bd5416681"}, "peaks": [[101.061096, 12.0], [117.033798, 50.0], [119.049896, 84.0], [145.029007, 999.0], [146.032394, 35.0], [161.059692, 21.0], [163.039902, 108.0], [177.054901, 16.0], [187.039307, 72.0], [205.0504, 114.0], [349.095001, 11.0], [367.103912, 124.0], [368.106689, 15.0], [547.182922, 42.0], [649.251282, 710.0], [650.254517, 162.0], [651.257324, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 324.0337 Da; putative annotation: N/A; putative formula: C11H16O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335726", "EXTRACTSCAN": "14187", "SCANS": "14187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9610000000-fec9eff00772dd7dfbf2"}, "peaks": [[55.019001, 96.0], [55.039299, 21.0], [56.112499, 18.0], [57.034599, 52.0], [58.0061, 66.0], [59.013901, 885.0], [61.775299, 16.0], [69.034599, 83.0], [71.009499, 41.0], [71.014, 999.0], [72.993202, 54.0], [73.029602, 498.0], [81.034897, 35.0], [83.014, 167.0], [85.029701, 174.0], [87.008797, 106.0], [89.024597, 417.0], [95.013901, 91.0], [97.029701, 405.0], [99.008904, 35.0], [101.024597, 902.0], [113.024597, 239.0], [115.0401, 104.0], [119.035202, 200.0], [125.024803, 54.0], [131.035599, 37.0], [134.133301, 19.0], [143.035202, 167.0], [154.625702, 21.0], [161.045593, 722.0], [169.371399, 18.0], [174.599304, 18.0], [179.050598, 364.0], [183.662903, 19.0], [185.914093, 20.0], [190.371094, 17.0], [213.685501, 18.0], [214.958603, 45.0], [221.046204, 351.0], [221.068802, 33.0], [263.040894, 75.0], [304.838287, 31.0], [323.058685, 21.0], [383.066193, 240.0], [503.089386, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 160.0536 Da; putative annotation: N/A; putative formula: C3H8N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E1:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335727", "EXTRACTSCAN": "14188", "SCANS": "14188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4910000000-2fed04380c1c71d3b26b"}, "peaks": [[51.069302, 134.0], [58.150902, 122.0], [59.0131, 233.0], [62.507099, 116.0], [63.6502, 131.0], [64.333603, 112.0], [71.013298, 497.0], [73.028999, 150.0], [76.389099, 153.0], [85.029198, 278.0], [89.024101, 162.0], [101.024399, 396.0], [105.977402, 155.0], [113.024399, 334.0], [123.008797, 379.0], [138.032394, 999.0], [139.0401, 649.0], [161.045807, 837.0], [167.034302, 172.0], [179.6707, 163.0], [181.050598, 189.0], [192.487106, 135.0], [205.108704, 438.0], [285.841797, 140.0], [301.092712, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 144.9999 Da; putative annotation: N/A; putative formula: C4H3NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:4201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335728", "EXTRACTSCAN": "14189", "SCANS": "14189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9720000000-3bcfc0f49104758cce8d"}, "peaks": [[44.999599, 285.0], [57.032101, 666.0], [59.014599, 666.0], [61.990002, 333.0], [70.7957, 285.0], [71.018204, 333.0], [72.989403, 666.0], [85.029198, 999.0], [95.007103, 666.0], [101.021202, 666.0], [102.999901, 285.0], [113.022598, 999.0], [114.9748, 285.0], [131.039307, 285.0], [132.054794, 285.0], [143.987595, 285.0], [146.077805, 285.0], [156.985397, 333.0], [175.022507, 285.0], [193.041306, 285.0], [221.887604, 285.0], [224.015396, 285.0], [232.088394, 285.0], [257.931488, 285.0], [276.0401, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 76.016 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65RZM_BESC-845-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run676:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335729", "EXTRACTSCAN": "14190", "SCANS": "14190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900200000-ff46f4244e31121c734d"}, "peaks": [[71.013802, 61.0], [73.029404, 33.0], [75.008598, 13.0], [81.0345, 43.0], [83.013802, 12.0], [83.050201, 470.0], [83.0532, 17.0], [83.054497, 13.0], [85.029404, 42.0], [93.034599, 114.0], [101.024399, 49.0], [109.029503, 116.0], [111.045197, 823.0], [111.049599, 22.0], [111.052002, 17.0], [113.024498, 63.0], [121.029602, 211.0], [123.045197, 842.0], [123.050301, 19.0], [123.053299, 18.0], [127.0401, 62.0], [137.024506, 206.0], [147.915802, 13.0], [147.925598, 11.0], [155.035095, 446.0], [159.030197, 13.0], [161.045593, 199.0], [169.050507, 16.0], [187.061203, 146.0], [202.078796, 127.0], [202.095795, 25.0], [202.100693, 20.0], [267.087891, 12.0], [273.097992, 22.0], [285.098114, 81.0], [317.087891, 103.0], [423.129913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of b-Orcinolcarboxylic acid (delta mass: 76.0523 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201904_SW_2026_neg:scan:5171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335730", "EXTRACTSCAN": "14191", "SCANS": "14191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-1950000000-92a017f9926ac25f3000"}, "peaks": [[59.013302, 69.0], [69.034203, 34.0], [73.029198, 36.0], [85.029404, 22.0], [87.008698, 19.0], [93.0709, 35.0], [95.050102, 148.0], [101.024101, 16.0], [109.040497, 21.0], [109.065697, 87.0], [111.045303, 27.0], [116.928398, 36.0], [117.019096, 14.0], [125.097198, 16.0], [127.039902, 29.0], [137.0242, 27.0], [137.060699, 999.0], [139.112701, 43.0], [151.112503, 20.0], [153.055695, 18.0], [153.091995, 20.0], [157.087097, 91.0], [167.107697, 568.0], [169.123199, 27.0], [181.050598, 226.0], [183.102493, 17.0], [185.118103, 20.0], [189.113098, 26.0], [193.087006, 29.0], [195.065994, 16.0], [195.102707, 24.0], [195.139008, 25.0], [199.096695, 15.0], [211.097397, 296.0], [213.058594, 140.0], [213.0923, 16.0], [213.103104, 16.0], [213.113098, 42.0], [213.149597, 47.0], [229.107803, 174.0], [239.092606, 23.0], [239.129196, 23.0], [257.048401, 115.0], [257.065613, 27.0], [257.084808, 260.0], [257.102509, 72.0], [257.118195, 55.0], [257.139313, 196.0], [257.15451, 38.0], [257.175415, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 374.1211 Da; putative annotation: N/A; putative formula: C16H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096976_n:scan:791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335731", "EXTRACTSCAN": "14192", "SCANS": "14192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9612000000-aeb58ff0655f46c9e477"}, "peaks": [[54.566898, 99.0], [55.174599, 99.0], [59.010101, 90.0], [59.012501, 999.0], [71.012299, 513.0], [73.027802, 265.0], [75.175697, 104.0], [85.028, 183.0], [89.023003, 612.0], [101.023102, 415.0], [103.038597, 200.0], [119.034203, 147.0], [125.023102, 448.0], [131.613495, 129.0], [163.060196, 421.0], [168.041794, 262.0], [234.0616, 126.0], [296.07019, 164.0], [299.058105, 127.0], [307.105591, 202.0], [315.50589, 121.0], [357.099213, 342.0], [537.168213, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 111.9475 Da; putative annotation: N/A; putative formula: H2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335732", "EXTRACTSCAN": "14193", "SCANS": "14193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-4930000000-35b197d70b88b165cce8"}, "peaks": [[51.373001, 54.0], [59.013, 91.0], [61.530998, 54.0], [64.754501, 58.0], [64.852303, 53.0], [66.591599, 56.0], [67.630402, 51.0], [71.0131, 64.0], [71.649803, 62.0], [73.0289, 88.0], [77.309196, 62.0], [77.459801, 52.0], [79.1772, 61.0], [87.008301, 225.0], [87.596298, 55.0], [92.565498, 55.0], [93.034203, 467.0], [96.9599, 105.0], [99.0084, 97.0], [111.019897, 126.0], [111.045097, 212.0], [115.003799, 81.0], [116.563797, 57.0], [119.423203, 77.0], [126.735199, 62.0], [128.047607, 62.0], [133.014297, 303.0], [137.024307, 831.0], [142.040298, 61.0], [155.035095, 144.0], [167.002808, 72.0], [173.045502, 268.0], [175.6465, 65.0], [191.055893, 999.0], [192.059494, 79.0], [194.998199, 137.0], [196.976807, 144.0], [212.970703, 65.0], [238.987396, 286.0], [256.997711, 963.0], [260.040192, 76.0], [282.9245, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 139.1359 Da; putative annotation: N/A; putative formula: C9H17N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335733", "EXTRACTSCAN": "14194", "SCANS": "14194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-6901000000-0f369b5493357985483b"}, "peaks": [[55.018002, 27.0], [57.033501, 28.0], [58.0051, 19.0], [59.012901, 679.0], [59.015202, 11.0], [59.015999, 12.0], [69.033699, 14.0], [71.0131, 450.0], [72.0448, 35.0], [72.992302, 28.0], [73.028702, 79.0], [81.033897, 21.0], [83.013298, 45.0], [84.021301, 15.0], [84.044899, 12.0], [85.028999, 281.0], [89.023903, 274.0], [97.029198, 33.0], [98.060799, 48.0], [101.024101, 165.0], [102.055702, 21.0], [109.029297, 69.0], [113.024399, 11.0], [114.055603, 33.0], [116.0718, 21.0], [119.034798, 19.0], [125.096901, 13.0], [127.040199, 11.0], [128.071793, 18.0], [140.071594, 115.0], [143.107605, 732.0], [156.139206, 999.0], [157.122894, 17.0], [171.139496, 18.0], [176.092804, 20.0], [180.139206, 49.0], [194.103195, 460.0], [198.149994, 63.0], [210.149506, 36.0], [214.181595, 26.0], [224.165497, 18.0], [228.160294, 18.0], [242.176102, 142.0], [254.177094, 12.0], [302.196808, 62.0], [320.207794, 532.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 955.9724 Da; putative annotation: N/A; putative formula: C29H28N6O19S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1125.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC01:scan:22118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335734", "EXTRACTSCAN": "14195", "SCANS": "14195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-6910000000-e8a1fb70e8bc40a6c053"}, "peaks": [[151.041107, 999.0], [253.220306, 313.0], [333.652008, 67.0], [1078.915771, 380.0], [1078.994141, 300.0], [1079.015015, 160.0], [1079.020142, 380.0], [1124.024658, 266.0], [1124.951782, 253.0], [1124.999756, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305181 Harman (delta mass: 55.9988 Da; putative annotation: N/A; putative formula: CN2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC18:scan:1716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335735", "EXTRACTSCAN": "14196", "SCANS": "14196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-0930000000-9d48911e0d04efdbbbce"}, "peaks": [[165.044006, 999.0], [166.051804, 711.0], [181.078003, 952.0], [182.071304, 711.0], [182.686996, 432.0], [182.850296, 72.0], [193.994995, 152.0], [209.078796, 965.0], [209.0811, 665.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 586.2142 Da; putative annotation: N/A; putative formula: C24H46O8P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B3:scan:1304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335736", "EXTRACTSCAN": "14197", "SCANS": "14197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mr-7900000000-3457c11bae2430a9a536"}, "peaks": [[51.762699, 16.0], [57.034801, 25.0], [59.014099, 427.0], [66.943604, 16.0], [69.034798, 45.0], [71.014099, 606.0], [71.019203, 29.0], [71.580803, 16.0], [72.993599, 26.0], [73.029701, 115.0], [81.034897, 51.0], [83.014099, 76.0], [85.0298, 350.0], [87.009003, 406.0], [94.098602, 16.0], [95.014397, 31.0], [97.0299, 108.0], [101.024902, 123.0], [103.040802, 46.0], [111.009003, 25.0], [113.024902, 999.0], [115.004501, 71.0], [115.040398, 31.0], [117.3946, 16.0], [125.024902, 184.0], [127.040199, 37.0], [131.0354, 153.0], [143.035706, 131.0], [151.733994, 17.0], [155.0354, 144.0], [157.015198, 112.0], [161.046906, 20.0], [173.046005, 243.0], [175.009506, 11.0], [175.025497, 574.0], [203.0569, 167.0], [215.056503, 67.0], [259.046997, 39.0], [356.327606, 18.0], [379.09491, 26.0], [489.767792, 20.0], [553.806519, 22.0], [557.178589, 165.0], [641.198486, 53.0], [719.234924, 20.0], [761.239929, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 152.0111 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335737", "EXTRACTSCAN": "14198", "SCANS": "14198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00si-0743901000-198d8233da1dde24e188"}, "peaks": [[89.074303, 26.0], [97.423897, 30.0], [125.023399, 118.0], [137.186996, 32.0], [165.055603, 63.0], [169.013107, 522.0], [173.532806, 106.0], [173.552002, 90.0], [195.065796, 29.0], [211.024002, 93.0], [215.592102, 27.0], [241.0336, 41.0], [271.044891, 395.0], [272.050201, 32.0], [295.047089, 30.0], [300.998993, 34.0], [313.055206, 243.0], [314.500397, 34.0], [331.066498, 98.0], [341.692291, 30.0], [349.399414, 29.0], [391.216187, 28.0], [465.065613, 125.0], [483.076904, 999.0], [484.080811, 85.0], [635.0896, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385031-01!4-[(2S,3R,4S,5S,6R)-6-[(3,4-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid (delta mass: 466.1049 Da; putative annotation: N/A; putative formula: C20H22N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_GE10_01_3049:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335738", "EXTRACTSCAN": "14199", "SCANS": "14199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0850900000-f776e6cbe3ea51d9de8a"}, "peaks": [[108.022003, 29.0], [109.029602, 25.0], [123.044601, 33.0], [152.010498, 168.0], [153.017593, 456.0], [167.033401, 330.0], [195.025208, 14.0], [225.036804, 12.0], [297.061493, 728.0], [298.061798, 23.0], [421.109406, 26.0], [465.102295, 999.0], [466.106812, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 95.0376 Da; putative annotation: N/A; putative formula: C5H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335739", "EXTRACTSCAN": "14200", "SCANS": "14200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9100000000-2d77f9b55461223886f2"}, "peaks": [[55.017601, 15.0], [57.033199, 72.0], [59.012501, 337.0], [67.0177, 12.0], [71.012497, 176.0], [72.991798, 36.0], [73.028099, 25.0], [75.007301, 113.0], [85.028099, 397.0], [87.007401, 112.0], [89.023003, 84.0], [94.028503, 999.0], [95.012398, 114.0], [99.007401, 169.0], [103.002296, 27.0], [111.007004, 14.0], [113.023102, 309.0], [113.031097, 15.0], [115.002197, 40.0], [117.017998, 83.0], [129.018097, 43.0], [157.013107, 10.0], [175.024597, 46.0], [270.062408, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 88.0172 Da; putative annotation: N/A; putative formula: C4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335740", "EXTRACTSCAN": "14201", "SCANS": "14201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9230000000-a83a9a528da923caca87"}, "peaks": [[59.0135, 28.0], [60.992599, 11.0], [62.554298, 10.0], [71.013802, 26.0], [73.029297, 29.0], [76.828102, 12.0], [79.165199, 11.0], [83.013496, 13.0], [84.950996, 23.0], [87.008598, 999.0], [88.987999, 206.0], [89.0242, 40.0], [97.029297, 27.0], [101.024399, 180.0], [117.593803, 10.0], [119.034798, 43.0], [125.025101, 12.0], [143.035004, 25.0], [161.045303, 106.0], [163.060699, 79.0], [203.975296, 11.0], [205.052704, 25.0], [205.071793, 397.0], [247.082001, 95.0], [325.113892, 58.0], [354.696594, 11.0], [367.127411, 50.0], [409.135498, 137.0], [536.170105, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 545.1957 Da; putative annotation: N/A; putative formula: C20H35NO16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335741", "EXTRACTSCAN": "14202", "SCANS": "14202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2900000000-db0984232f5bbe844853"}, "peaks": [[58.029499, 12.0], [59.013599, 70.0], [71.013702, 121.0], [73.029404, 70.0], [83.013802, 81.0], [85.029404, 46.0], [87.008499, 19.0], [89.0243, 248.0], [95.013802, 35.0], [97.029404, 49.0], [101.0243, 239.0], [113.024399, 593.0], [115.040001, 19.0], [119.034897, 68.0], [125.024101, 12.0], [131.034805, 25.0], [140.0354, 53.0], [142.050903, 310.0], [143.035095, 64.0], [149.0457, 17.0], [161.045395, 411.0], [179.056, 999.0], [202.072006, 187.0], [221.066406, 52.0], [263.076813, 32.0], [364.124115, 11.0], [382.134613, 19.0], [586.195984, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 495.1505 Da; putative annotation: N/A; putative formula: C30H25NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_MaleSerumSRM971:scan:5719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335742", "EXTRACTSCAN": "14203", "SCANS": "14203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1290210000-fac237655d180e0a8e36"}, "peaks": [[69.0345, 67.0], [71.050201, 83.0], [78.958504, 11.0], [86.687302, 12.0], [121.029404, 54.0], [133.745193, 11.0], [134.037399, 11.0], [138.920105, 12.0], [149.097504, 33.0], [152.995895, 55.0], [177.091995, 98.0], [220.989594, 29.0], [221.0634, 18.0], [221.081802, 999.0], [224.069702, 14.0], [255.233093, 109.0], [329.187012, 13.0], [403.424805, 13.0], [429.206604, 20.0], [434.092499, 14.0], [465.180603, 121.0], [466.180115, 11.0], [467.179688, 56.0], [480.312592, 62.0], [501.160706, 32.0], [503.153412, 63.0], [539.130005, 93.0], [621.055298, 11.0], [690.449219, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305200 Harmol (delta mass: 180.0881 Da; putative annotation: N/A; putative formula: C5H8N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335743", "EXTRACTSCAN": "14204", "SCANS": "14204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-6ca21c19c5a5c9b2b50f"}, "peaks": [[58.584202, 17.0], [61.1007, 20.0], [62.348, 17.0], [68.948799, 19.0], [83.0242, 21.0], [93.456703, 17.0], [95.362297, 17.0], [102.837196, 18.0], [110.786301, 20.0], [122.0364, 25.0], [129.531906, 20.0], [140.920502, 20.0], [148.860992, 19.0], [151.684601, 17.0], [160.009094, 21.0], [165.055298, 39.0], [174.955307, 16.0], [177.148193, 17.0], [182.0578, 265.0], [195.065704, 29.0], [197.0811, 999.0], [217.128296, 21.0], [217.143005, 28.0], [249.686798, 20.0], [261.876892, 21.0], [284.891602, 21.0], [300.022491, 25.0], [303.50061, 20.0], [336.818207, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 174.1041 Da; putative annotation: N/A; putative formula: C12H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335744", "EXTRACTSCAN": "14205", "SCANS": "14205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02td-3904000000-ba3f2712aa567cd6c75e"}, "peaks": [[59.013599, 156.0], [71.013603, 80.0], [72.992996, 139.0], [75.0084, 28.0], [85.029404, 213.0], [89.0242, 81.0], [92.064598, 17.0], [95.013901, 92.0], [96.9599, 167.0], [99.008698, 60.0], [101.0242, 28.0], [103.003601, 120.0], [113.024399, 650.0], [115.003403, 31.0], [117.019302, 35.0], [117.969704, 20.0], [129.019302, 46.0], [131.034897, 80.0], [147.117798, 604.0], [157.013702, 21.0], [163.024796, 23.0], [174.217407, 16.0], [175.024597, 120.0], [191.107697, 118.0], [193.035202, 684.0], [287.148499, 24.0], [297.673889, 19.0], [305.111115, 23.0], [307.155212, 30.0], [367.118286, 36.0], [367.158813, 999.0], [367.211487, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 192.0637 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335745", "EXTRACTSCAN": "14206", "SCANS": "14206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-5941000000-9a945692b3a7dc70ea16"}, "peaks": [[53.2211, 85.0], [58.028599, 101.0], [59.0126, 625.0], [61.542702, 69.0], [63.173401, 67.0], [63.697701, 64.0], [67.522903, 72.0], [71.012604, 504.0], [73.028297, 165.0], [75.0075, 101.0], [78.6334, 71.0], [83.012703, 351.0], [85.028397, 306.0], [87.007599, 146.0], [89.0233, 554.0], [95.012497, 95.0], [100.039299, 999.0], [101.023201, 685.0], [112.0392, 721.0], [113.023201, 416.0], [119.033897, 426.0], [125.023697, 100.0], [127.039001, 243.0], [128.034195, 221.0], [130.050293, 91.0], [131.034393, 126.0], [136.039505, 91.0], [140.034302, 120.0], [142.049896, 501.0], [145.049606, 125.0], [156.065399, 152.0], [162.041595, 108.0], [163.060898, 142.0], [202.071899, 330.0], [205.071793, 113.0], [212.593002, 84.0], [218.068604, 214.0], [218.088196, 951.0], [220.081894, 90.0], [234.010605, 85.0], [234.098404, 415.0], [239.440201, 73.0], [246.431107, 72.0], [262.093597, 320.0], [301.707306, 107.0], [366.140594, 734.0], [368.798615, 103.0], [389.806885, 76.0], [412.14679, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 694.4556 Da; putative annotation: N/A; putative formula: C41H62N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1147.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335746", "EXTRACTSCAN": "14207", "SCANS": "14207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3593400000-b7a8044afcf411e0ede7"}, "peaks": [[71.012398, 81.0], [75.007301, 69.0], [85.027901, 264.0], [92.740196, 42.0], [95.012299, 64.0], [99.007202, 98.0], [103.002296, 78.0], [108.164902, 45.0], [113.023003, 354.0], [113.059303, 199.0], [115.002296, 63.0], [115.5065, 38.0], [117.017998, 59.0], [139.703506, 42.0], [175.024094, 93.0], [195.102097, 48.0], [221.118805, 68.0], [245.859299, 56.0], [257.139008, 60.0], [276.078796, 383.0], [277.086609, 999.0], [278.090088, 104.0], [279.434387, 48.0], [291.102692, 77.0], [306.060089, 47.0], [325.185303, 483.0], [326.187714, 170.0], [348.070312, 56.0], [453.118988, 576.0], [454.122498, 90.0], [467.134796, 191.0], [499.433807, 47.0], [693.424377, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 44.0415 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:11189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335747", "EXTRACTSCAN": "14208", "SCANS": "14208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-6900000000-6fd6df70cf2782eeabcf"}, "peaks": [[51.415798, 100.0], [53.686699, 96.0], [59.0131, 660.0], [60.130901, 107.0], [71.013199, 400.0], [74.497803, 110.0], [79.981697, 109.0], [83.421898, 115.0], [89.024101, 999.0], [89.881599, 116.0], [101.0242, 223.0], [108.045403, 153.0], [119.034897, 187.0], [130.440094, 155.0], [134.442703, 114.0], [135.117996, 557.0], [137.096695, 173.0], [142.337296, 128.0], [179.055801, 844.0], [179.107498, 971.0], [181.123093, 173.0], [223.133606, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304749 Sinomenine (delta mass: 92.0108 Da; putative annotation: N/A; putative formula: C2H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335748", "EXTRACTSCAN": "14209", "SCANS": "14209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0319000000-bdc1aa36a7b5c33d3f61"}, "peaks": [[97.863197, 13.0], [105.463402, 16.0], [105.6399, 17.0], [121.028099, 17.0], [122.036102, 125.0], [126.189598, 13.0], [147.043793, 16.0], [150.916901, 16.0], [173.543793, 271.0], [185.423203, 14.0], [191.094299, 29.0], [206.116302, 32.0], [241.048401, 18.0], [255.065094, 174.0], [256.071411, 24.0], [313.130493, 259.0], [314.136108, 23.0], [328.153992, 999.0], [329.157104, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 328.1154 Da; putative annotation: N/A; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_E2:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335749", "EXTRACTSCAN": "14210", "SCANS": "14210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1900000000-048f277e1c8e24689bda"}, "peaks": [[54.489201, 70.0], [55.577301, 79.0], [62.441002, 78.0], [62.445301, 70.0], [64.179398, 69.0], [74.759903, 93.0], [90.871696, 85.0], [133.727707, 105.0], [137.024796, 193.0], [138.032394, 137.0], [153.019608, 108.0], [153.055298, 157.0], [164.350296, 99.0], [166.998306, 107.0], [168.042404, 496.0], [175.691895, 84.0], [181.014297, 259.0], [181.050003, 96.0], [182.0224, 398.0], [183.031006, 102.0], [183.066193, 984.0], [196.038101, 187.0], [197.045197, 999.0], [220.3013, 102.0], [235.036804, 88.0], [261.618591, 117.0], [341.088287, 414.0], [525.157593, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 261.0508 Da; putative annotation: N/A; putative formula: C11H11N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335750", "EXTRACTSCAN": "14211", "SCANS": "14211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9722100000-be5775fb24b9b00b5263"}, "peaks": [[55.017399, 43.0], [59.012402, 357.0], [60.015598, 55.0], [71.012398, 999.0], [72.015602, 171.0], [73.028, 497.0], [74.031303, 79.0], [83.012398, 123.0], [85.028099, 357.0], [86.031403, 70.0], [87.007301, 50.0], [89.023003, 384.0], [90.026199, 70.0], [93.033096, 119.0], [94.0364, 52.0], [95.012299, 70.0], [97.027901, 122.0], [98.031303, 33.0], [99.007301, 234.0], [100.010498, 65.0], [101.023003, 797.0], [102.026199, 224.0], [113.023102, 492.0], [114.026497, 168.0], [121.028503, 39.0], [125.023102, 97.0], [126.026398, 58.0], [131.033707, 57.0], [143.033798, 49.0], [159.029205, 102.0], [160.032593, 43.0], [161.044495, 453.0], [162.048004, 206.0], [163.002808, 43.0], [165.018097, 212.0], [166.021805, 148.0], [189.054901, 50.0], [231.065506, 62.0], [232.069, 67.0], [233.066299, 94.0], [234.070007, 64.0], [289.16629, 169.0], [290.168915, 458.0], [299.055511, 258.0], [300.059113, 570.0], [300.093506, 34.0], [327.05191, 102.0], [328.054108, 360.0], [422.095886, 62.0], [422.21109, 562.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_25:scan:2235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335751", "EXTRACTSCAN": "14212", "SCANS": "14212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0154090000-61b0b4bb98102263a69b"}, "peaks": [[56.525799, 15.0], [64.7239, 17.0], [79.013901, 16.0], [86.1688, 19.0], [104.831596, 16.0], [111.806503, 19.0], [127.086403, 36.0], [140.070297, 47.0], [174.954895, 19.0], [180.139008, 21.0], [223.144699, 151.0], [227.138306, 24.0], [242.119003, 73.0], [243.134506, 304.0], [259.144714, 25.0], [276.171112, 59.0], [283.201599, 22.0], [299.443512, 24.0], [310.214294, 192.0], [328.223999, 176.0], [329.183502, 22.0], [334.345306, 18.0], [341.355713, 21.0], [347.198792, 45.0], [365.279388, 20.0], [510.935608, 24.0], [531.578613, 21.0], [571.34967, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 372.254 Da; putative annotation: N/A; putative formula: C19H37N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Process_Blank_1_NEG:scan:5587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335752", "EXTRACTSCAN": "14213", "SCANS": "14213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-5930000000-2856000f9cb3033f3f72"}, "peaks": [[52.057598, 26.0], [59.014099, 704.0], [66.896301, 22.0], [69.034698, 24.0], [70.287399, 22.0], [71.014297, 213.0], [71.212799, 23.0], [72.9935, 34.0], [73.0298, 490.0], [76.429497, 22.0], [78.919403, 43.0], [80.917397, 68.0], [81.0354, 35.0], [83.051201, 34.0], [85.029999, 186.0], [87.009102, 260.0], [87.045601, 220.0], [89.024803, 197.0], [97.0299, 24.0], [99.046097, 32.0], [101.024902, 255.0], [101.031998, 27.0], [103.040604, 278.0], [109.0299, 42.0], [111.238297, 21.0], [115.040703, 886.0], [115.0513, 34.0], [119.035797, 91.0], [127.040703, 248.0], [131.035706, 778.0], [143.035797, 976.0], [145.051498, 380.0], [148.305496, 26.0], [163.062103, 426.0], [172.824097, 24.0], [205.054306, 18.0], [205.072693, 999.0], [205.097504, 36.0], [225.186996, 617.0], [247.085999, 37.0], [279.980408, 22.0], [535.134827, 23.0], [535.314514, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 172.0372 Da; putative annotation: N/A; putative formula: C7H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:12022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335753", "EXTRACTSCAN": "14214", "SCANS": "14214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-3903000000-013e61b4f3d23560c6b1"}, "peaks": [[61.9869, 373.0], [63.022499, 115.0], [65.001801, 121.0], [69.945999, 21.0], [71.012199, 22.0], [71.839798, 18.0], [75.257698, 20.0], [83.012299, 137.0], [92.175201, 64.0], [92.180603, 38.0], [101.510498, 22.0], [106.118896, 23.0], [107.012604, 291.0], [115.813301, 20.0], [116.976097, 74.0], [117.226799, 22.0], [119.945602, 98.0], [125.023201, 64.0], [132.768906, 24.0], [146.9646, 132.0], [151.002502, 999.0], [151.012497, 19.0], [152.006195, 72.0], [160.966202, 69.0], [169.012802, 141.0], [178.997604, 29.0], [179.033707, 69.0], [194.632507, 24.0], [203.918503, 33.0], [204.956299, 65.0], [271.908508, 38.0], [291.889191, 28.0], [313.056793, 55.0], [341.051208, 769.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3.beta.,8.xi.,9.xi.,14.xi.,16.beta.)-3-((Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl)oxy)-14,16-dihydroxycard-20(22)-enolide (delta mass: 46.0291 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.447000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_GC12_01_8423:scan:329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335754", "EXTRACTSCAN": "14215", "SCANS": "14215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0822012090-f3741bd53182cb86f5cc"}, "peaks": [[71.012901, 29.0], [85.028297, 49.0], [90.028603, 16.0], [97.025002, 16.0], [99.013603, 12.0], [101.022102, 142.0], [109.025299, 14.0], [111.042099, 16.0], [113.023201, 185.0], [119.031898, 70.0], [125.024902, 82.0], [141.018799, 10.0], [143.033295, 77.0], [145.053696, 26.0], [159.029205, 76.0], [161.043503, 379.0], [162.042496, 16.0], [179.053696, 98.0], [179.102203, 15.0], [221.064606, 96.0], [231.031494, 14.0], [233.060104, 14.0], [245.065201, 55.0], [263.077515, 109.0], [323.095306, 142.0], [324.097595, 11.0], [371.222595, 25.0], [389.235992, 107.0], [397.083588, 17.0], [409.144287, 47.0], [441.003693, 12.0], [533.308228, 206.0], [695.36731, 267.0], [696.372925, 28.0], [857.418518, 999.0], [858.42218, 217.0], [903.413818, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 122.0366 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F5:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335755", "EXTRACTSCAN": "14216", "SCANS": "14216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7910000000-de5ba157957cc1128ac5"}, "peaks": [[53.243801, 65.0], [53.735199, 51.0], [56.6367, 61.0], [59.0131, 181.0], [71.013298, 164.0], [72.197304, 67.0], [78.476799, 75.0], [84.8498, 67.0], [85.029099, 94.0], [85.771004, 71.0], [88.810898, 70.0], [89.024101, 403.0], [96.067398, 69.0], [113.024498, 107.0], [121.029701, 999.0], [123.009003, 175.0], [138.032394, 344.0], [177.053894, 79.0], [223.151703, 84.0], [223.173996, 75.0], [224.329407, 71.0], [301.164886, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 144.0587 Da; putative annotation: N/A; putative formula: C3H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G4:scan:667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335756", "EXTRACTSCAN": "14217", "SCANS": "14217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-4900000000-a4a18754793f11e224a2"}, "peaks": [[56.802299, 68.0], [56.861301, 78.0], [57.033901, 100.0], [58.533798, 65.0], [59.013199, 185.0], [71.013397, 700.0], [73.0289, 266.0], [77.966003, 78.0], [79.208298, 100.0], [85.029503, 215.0], [95.013496, 90.0], [101.024399, 410.0], [108.021599, 365.0], [113.024803, 318.0], [123.045097, 999.0], [125.024399, 294.0], [137.0242, 192.0], [156.193604, 85.0], [161.045502, 692.0], [167.809204, 92.0], [181.828598, 80.0], [232.602005, 96.0], [265.999786, 112.0], [291.575287, 108.0], [304.308594, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 324.1047 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_5_HILICneg:scan:14497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335757", "EXTRACTSCAN": "14218", "SCANS": "14218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-2914030110-0b2d726a695b2aea5c64"}, "peaks": [[71.014, 226.0], [89.0243, 198.0], [98.075302, 189.0], [101.024696, 470.0], [105.564003, 160.0], [118.454903, 178.0], [161.045807, 999.0], [179.056198, 416.0], [221.0672, 458.0], [341.109589, 701.0], [383.120514, 492.0], [425.126312, 225.0], [503.153503, 260.0], [545.174622, 493.0], [665.224976, 226.0], [707.212219, 446.0], [869.2771, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ipecoside (delta mass: 35.9854 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "600.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_RC2_01_8476:scan:299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335758", "EXTRACTSCAN": "14219", "SCANS": "14219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0433190000-7b310dfbb0a164d83b3a"}, "peaks": [[127.043701, 253.0], [135.043701, 143.0], [162.058197, 65.0], [230.078201, 114.0], [237.093796, 159.0], [238.078003, 134.0], [300.089294, 169.0], [300.124207, 221.0], [402.149109, 212.0], [564.206787, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Gly-Phe (delta mass: 369.152 Da; putative annotation: N/A; putative formula: C28H19N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.314000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_GE9_01_8334:scan:346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335759", "EXTRACTSCAN": "14220", "SCANS": "14220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-0649000000-04eb9cc74422b1df9a0e"}, "peaks": [[106.723198, 27.0], [119.049301, 48.0], [141.059998, 71.0], [147.0466, 150.0], [164.072098, 604.0], [164.106598, 56.0], [177.106094, 90.0], [179.053207, 47.0], [181.830399, 27.0], [189.990601, 41.0], [202.078201, 25.0], [203.084198, 135.0], [217.137604, 27.0], [220.110306, 362.0], [225.089996, 40.0], [233.113998, 27.0], [245.133102, 111.0], [247.073593, 35.0], [257.15979, 36.0], [264.942688, 30.0], [276.132111, 26.0], [281.111206, 37.0], [301.145813, 59.0], [324.172302, 338.0], [360.003113, 29.0], [365.446289, 13.0], [368.160095, 999.0], [368.229889, 41.0], [368.976288, 26.0], [369.167389, 59.0], [389.114105, 22.0], [390.145294, 34.0], [476.224396, 17.0], [503.235413, 24.0], [538.327515, 19.0], [622.278015, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 149.0471 Da; putative annotation: N/A; putative formula: C8H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335760", "EXTRACTSCAN": "14221", "SCANS": "14221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02cr-0792000000-56f75a2d4e198589a839"}, "peaks": [[91.017601, 24.0], [97.0644, 12.0], [106.028503, 20.0], [107.036301, 124.0], [108.020302, 25.0], [108.044296, 21.0], [117.033203, 17.0], [121.028198, 12.0], [123.0439, 23.0], [125.096001, 13.0], [132.044205, 62.0], [133.028198, 82.0], [134.023407, 338.0], [134.035797, 103.0], [135.0439, 16.0], [137.0233, 14.0], [144.101593, 26.0], [145.028107, 11.0], [147.031296, 64.0], [148.039001, 60.0], [149.059601, 18.0], [157.085602, 14.0], [158.089401, 17.0], [159.031494, 49.0], [160.015701, 35.0], [160.0392, 430.0], [161.0233, 545.0], [162.031006, 21.0], [175.039001, 70.0], [178.013702, 50.0], [211.039902, 20.0], [225.054993, 33.0], [226.064102, 38.0], [227.058594, 43.0], [230.139603, 17.0], [239.058594, 12.0], [240.066299, 134.0], [241.0737, 79.0], [242.082306, 22.0], [251.058502, 72.0], [252.0672, 14.0], [256.09729, 45.0], [266.081696, 15.0], [268.061615, 976.0], [269.069489, 152.0], [284.092896, 999.0], [284.225494, 14.0], [285.207397, 25.0], [328.082794, 573.0], [328.218414, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 736.431 Da; putative annotation: N/A; putative formula: C43H56N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1077.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335761", "EXTRACTSCAN": "14222", "SCANS": "14222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n2i-6800524908-6a98ee5b92d28ac489fe"}, "peaks": [[83.012604, 39.0], [85.028397, 148.0], [85.092903, 31.0], [87.007698, 36.0], [89.0233, 306.0], [95.013, 74.0], [96.2939, 32.0], [99.007896, 33.0], [101.023499, 211.0], [101.720703, 34.0], [113.023399, 427.0], [114.026802, 80.0], [116.928101, 51.0], [119.033997, 61.0], [125.0233, 82.0], [125.384399, 36.0], [131.033707, 39.0], [142.026199, 116.0], [143.033707, 116.0], [161.044495, 101.0], [179.055603, 33.0], [303.138489, 77.0], [457.333191, 331.0], [458.336395, 325.0], [459.34021, 232.0], [554.34668, 37.0], [555.36377, 47.0], [583.36438, 48.0], [584.368774, 123.0], [585.375671, 124.0], [601.375427, 160.0], [602.381897, 200.0], [603.381104, 288.0], [620.391113, 66.0], [621.394226, 57.0], [733.40863, 80.0], [734.417419, 198.0], [735.425476, 348.0], [751.426086, 63.0], [752.42572, 130.0], [753.432373, 285.0], [763.429382, 55.0], [764.434387, 81.0], [765.430908, 161.0], [783.449585, 37.0], [879.498474, 33.0], [913.480225, 105.0], [914.477783, 264.0], [915.486572, 999.0], [1077.539917, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 658.304 Da; putative annotation: N/A; putative formula: C41H42N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335762", "EXTRACTSCAN": "14223", "SCANS": "14223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9310001200-b2d04ce49e4ea533165f"}, "peaks": [[52.1408, 238.0], [54.176701, 265.0], [59.013, 943.0], [71.013199, 691.0], [84.744202, 289.0], [85.029297, 349.0], [89.024002, 999.0], [101.024002, 540.0], [129.605804, 278.0], [161.045807, 397.0], [179.056396, 387.0], [221.066696, 315.0], [264.937408, 312.0], [390.125214, 312.0], [662.247925, 445.0], [777.327209, 885.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 764.297 Da; putative annotation: N/A; putative formula: C34H49N6O10PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335763", "EXTRACTSCAN": "14224", "SCANS": "14224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-8920100000-9f4bc461048c5737ef46"}, "peaks": [[53.817402, 24.0], [57.446602, 28.0], [59.012402, 271.0], [71.012299, 380.0], [73.028099, 617.0], [78.957603, 48.0], [83.012299, 175.0], [85.028, 56.0], [87.007401, 38.0], [89.022903, 461.0], [95.012398, 47.0], [96.251404, 28.0], [96.958504, 191.0], [96.968002, 260.0], [97.027901, 279.0], [99.0075, 66.0], [101.023003, 999.0], [105.224899, 32.0], [107.032799, 39.0], [113.022797, 217.0], [115.038902, 45.0], [117.054298, 57.0], [119.033501, 197.0], [125.023102, 126.0], [131.0336, 61.0], [143.033905, 156.0], [145.049194, 76.0], [159.065994, 38.0], [161.044403, 805.0], [168.735001, 36.0], [172.198395, 32.0], [179.055405, 350.0], [201.076706, 166.0], [219.087204, 126.0], [221.066299, 322.0], [226.918106, 38.0], [263.076202, 62.0], [279.109894, 92.0], [321.119995, 106.0], [383.120697, 80.0], [441.162109, 291.0], [483.170898, 73.0], [500.680908, 38.0], [541.212891, 47.0], [601.12677, 41.0], [603.213806, 126.0], [707.135498, 39.0], [737.208801, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 40.0 eV (delta mass: 673.0827 Da; putative annotation: N/A; putative formula: C32H23N3O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C3:scan:1882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335764", "EXTRACTSCAN": "14225", "SCANS": "14225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-9120000000-7ea911b441e0e7c15e3d"}, "peaks": [[79.957703, 999.0], [80.965599, 250.0], [89.959099, 110.0], [91.973602, 543.0], [110.943604, 135.0], [182.363998, 132.0], [187.550507, 152.0], [212.002899, 553.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 268.0836 Da; putative annotation: N/A; putative formula: C9H13N6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL31:scan:1201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335765", "EXTRACTSCAN": "14226", "SCANS": "14226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01po-2790000000-4a2fe494cc26d767de46"}, "peaks": [[61.9869, 69.0], [61.989899, 241.0], [91.058701, 63.0], [94.029099, 85.0], [123.035202, 218.0], [128.018906, 99.0], [139.022293, 103.0], [192.101196, 999.0], [201.027893, 124.0], [210.010406, 190.0], [210.113007, 507.0], [234.1129, 635.0], [254.060303, 348.0], [305.109985, 153.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOATE\"\" (delta mass: 500.1163 Da; putative annotation: N/A; putative formula: C27H24N4S3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:2745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335766", "EXTRACTSCAN": "14227", "SCANS": "14227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kxr-2902000000-27daeb136fcd8d50eee8"}, "peaks": [[57.034, 224.0], [59.013199, 11.0], [67.018402, 145.0], [68.997704, 31.0], [71.013397, 219.0], [83.013397, 15.0], [85.029198, 133.0], [99.008797, 15.0], [108.021896, 64.0], [109.029503, 565.0], [119.050201, 50.0], [123.045502, 20.0], [123.485397, 12.0], [129.019394, 999.0], [147.0298, 30.0], [151.040497, 25.0], [152.011398, 137.0], [153.019394, 620.0], [163.040604, 16.0], [191.019806, 445.0], [297.061615, 35.0], [315.072296, 832.0], [461.109314, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080950:Volunteer3_plasma_1h_NEG:scan:152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335767", "EXTRACTSCAN": "14228", "SCANS": "14228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-c3a0682e808ee7713116"}, "peaks": [[64.484299, 79.0], [64.484703, 81.0], [109.907303, 78.0], [109.908203, 172.0], [109.909103, 235.0], [109.910004, 218.0], [109.910797, 135.0], [143.048294, 74.0], [143.049606, 114.0], [143.050903, 116.0], [143.0522, 75.0], [157.061798, 74.0], [157.063293, 182.0], [157.064804, 277.0], [157.066299, 291.0], [157.067795, 212.0], [157.069305, 95.0], [159.077896, 111.0], [159.079407, 237.0], [159.080902, 327.0], [159.082397, 315.0], [159.083893, 209.0], [159.085403, 88.0], [168.905396, 81.0], [168.907104, 78.0], [183.077393, 147.0], [183.0793, 295.0], [183.0811, 373.0], [183.082993, 323.0], [183.0849, 182.0], [183.099899, 82.0], [183.1017, 108.0], [183.103607, 96.0], [185.053802, 87.0], [185.055695, 325.0], [185.057602, 702.0], [185.059494, 999.0], [185.061401, 995.0], [185.063293, 689.0], [185.065201, 302.0], [197.806793, 91.0], [197.808899, 246.0], [197.811005, 418.0], [197.813095, 483.0], [197.815201, 387.0], [197.817307, 198.0], [227.066299, 78.0], [227.068893, 131.0], [227.071503, 141.0], [227.074097, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 874.4774 Da; putative annotation: N/A; putative formula: C38H62N14O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1710.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2go_neg:scan:10792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335768", "EXTRACTSCAN": "14229", "SCANS": "14229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0090110060-3365685d30044f240e21"}, "peaks": [[152.994003, 99.0], [208.881393, 10.0], [222.998199, 95.0], [241.008896, 336.0], [255.201904, 12.0], [255.229797, 354.0], [259.019012, 26.0], [281.245087, 551.0], [281.277313, 16.0], [282.042786, 10.0], [297.034912, 67.0], [315.045288, 23.0], [391.22049, 18.0], [417.236206, 211.0], [435.246613, 16.0], [553.270203, 44.0], [579.28772, 193.0], [597.297913, 32.0], [835.525208, 999.0], [998.561096, 13.0], [1508.297119, 12.0], [1635.604858, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 77.8548 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.852000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ105:scan:24376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335769", "EXTRACTSCAN": "14230", "SCANS": "14230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5900000000-c9f58ba7e433592d6d1b"}, "peaks": [[52.874699, 368.0], [52.875099, 454.0], [52.875599, 377.0], [56.9641, 360.0], [56.9646, 451.0], [56.965099, 388.0], [56.965599, 215.0], [62.099602, 369.0], [62.100201, 468.0], [62.1008, 412.0], [62.101299, 236.0], [88.490601, 229.0], [88.4916, 382.0], [88.492599, 441.0], [88.493599, 388.0], [88.494598, 268.0], [97.268303, 239.0], [97.269402, 407.0], [97.270599, 486.0], [97.271698, 425.0], [97.272903, 262.0], [113.176697, 247.0], [113.178101, 383.0], [113.179604, 451.0], [113.181, 418.0], [113.182503, 298.0], [122.910301, 397.0], [122.912003, 505.0], [122.913597, 446.0], [122.915199, 266.0], [141.983597, 308.0], [141.985596, 460.0], [141.987701, 502.0], [141.9897, 404.0], [141.991699, 226.0], [155.889801, 229.0], [155.892105, 440.0], [155.894501, 545.0], [155.896805, 453.0], [155.899094, 236.0], [175.855804, 316.0], [175.858597, 696.0], [175.861404, 999.0], [175.864197, 998.0], [175.867004, 705.0], [175.869797, 338.0], [194.343002, 376.0], [194.346298, 483.0], [194.349594, 428.0], [194.352798, 251.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 166.136 Da; putative annotation: N/A; putative formula: C11H18O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G4:scan:790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335770", "EXTRACTSCAN": "14231", "SCANS": "14231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nb9-8903000000-0f0675d1a830491255c0"}, "peaks": [[55.018002, 77.0], [56.735199, 34.0], [57.033901, 69.0], [59.0131, 457.0], [62.543098, 35.0], [65.739098, 33.0], [71.013199, 557.0], [73.0289, 245.0], [83.013199, 99.0], [83.994698, 40.0], [85.028999, 303.0], [87.044998, 38.0], [89.024101, 179.0], [91.918999, 42.0], [95.013397, 45.0], [99.0084, 55.0], [101.0242, 716.0], [113.024399, 334.0], [113.164101, 38.0], [119.035103, 54.0], [140.752502, 41.0], [159.029999, 78.0], [161.045898, 244.0], [164.273193, 37.0], [165.091904, 999.0], [201.413696, 45.0], [224.807404, 44.0], [285.292603, 54.0], [307.17749, 217.0], [309.110413, 44.0], [327.146606, 563.0], [327.181793, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-20:1_18:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((icos-9-en-1-yl)oxy)propan-2-yl oleate (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.579000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_2:scan:6749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335771", "EXTRACTSCAN": "14232", "SCANS": "14232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019100500-f72f86b0b1c9308cdfbd"}, "peaks": [[100.933098, 39.0], [138.881104, 10.0], [140.013, 12.0], [158.975403, 60.0], [173.423401, 18.0], [202.078796, 141.0], [255.2323, 22.0], [281.24881, 134.0], [309.280212, 881.0], [309.322113, 17.0], [311.294891, 24.0], [337.31189, 670.0], [360.724396, 13.0], [385.112701, 14.0], [398.305389, 16.0], [418.275208, 29.0], [436.28421, 63.0], [446.302887, 23.0], [464.315399, 77.0], [671.190674, 15.0], [756.591675, 999.0], [757.5979, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 264.2633 Da; putative annotation: N/A; putative formula: C16H32N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.314000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B8_Apple_Apple1:scan:3447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335772", "EXTRACTSCAN": "14233", "SCANS": "14233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05e9-9445700000-e4f6a58591976ef207cd"}, "peaks": [[52.848301, 18.0], [57.033699, 84.0], [59.013, 102.0], [64.117798, 19.0], [65.316299, 20.0], [71.013298, 323.0], [72.992302, 42.0], [75.008301, 650.0], [85.029404, 125.0], [87.008003, 95.0], [92.995499, 22.0], [95.050102, 126.0], [97.029198, 29.0], [99.009003, 209.0], [108.991402, 27.0], [109.065903, 25.0], [109.6157, 20.0], [115.040802, 28.0], [119.4347, 22.0], [125.060997, 22.0], [129.019608, 395.0], [146.342804, 21.0], [146.546204, 22.0], [159.029602, 43.0], [161.738297, 22.0], [177.0401, 291.0], [186.279694, 20.0], [186.930206, 39.0], [195.052094, 31.0], [243.026703, 25.0], [255.233704, 33.0], [258.233887, 23.0], [270.000885, 23.0], [274.992798, 28.0], [281.247589, 719.0], [314.991699, 25.0], [327.292999, 28.0], [355.300812, 113.0], [371.329407, 826.0], [398.990509, 46.0], [415.319305, 487.0], [459.306213, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 166.0996 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:1205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335773", "EXTRACTSCAN": "14234", "SCANS": "14234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9714000000-9f5cb358eda5230e07af"}, "peaks": [[57.0336, 261.0], [59.012901, 438.0], [71.012703, 205.0], [71.049301, 114.0], [72.991997, 589.0], [73.028397, 295.0], [75.007698, 286.0], [79.9562, 147.0], [80.963799, 185.0], [81.033401, 157.0], [85.028297, 255.0], [87.007797, 637.0], [87.043999, 191.0], [89.0233, 195.0], [95.049301, 144.0], [97.028397, 272.0], [99.044098, 131.0], [101.023201, 183.0], [107.049004, 149.0], [109.064598, 123.0], [111.0439, 139.0], [113.023499, 211.0], [121.065002, 159.0], [123.0439, 228.0], [123.080597, 132.0], [125.059601, 207.0], [137.059601, 221.0], [139.0755, 157.0], [149.0961, 192.0], [151.075607, 200.0], [153.054596, 201.0], [159.080597, 136.0], [163.040497, 120.0], [163.075195, 170.0], [165.091507, 206.0], [167.069901, 144.0], [177.091599, 246.0], [195.064102, 138.0], [195.101501, 175.0], [221.081604, 192.0], [225.667999, 191.0], [235.097702, 158.0], [253.108307, 159.0], [297.0961, 145.0], [297.132111, 115.0], [315.140411, 135.0], [341.087097, 234.0], [341.125702, 215.0], [359.089111, 825.0], [359.137695, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 196.1792 Da; putative annotation: N/A; putative formula: C9H20N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_61:scan:35209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335774", "EXTRACTSCAN": "14235", "SCANS": "14235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190000000-2b04c98f9f90ab04e35b"}, "peaks": [[152.989197, 543.0], [255.226105, 400.0], [255.226105, 686.0], [255.226105, 999.0], [255.228607, 296.0], [255.233704, 308.0], [255.233704, 656.0], [256.099915, 300.0], [256.232208, 439.0], [256.359406, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 490.3673 Da; putative annotation: N/A; putative formula: C31H46N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098469_n:scan:2321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335775", "EXTRACTSCAN": "14236", "SCANS": "14236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9400000000-00853f1079b4ec191e7e"}, "peaks": [[50.303902, 158.0], [57.397499, 161.0], [59.012402, 790.0], [61.656601, 170.0], [61.8144, 178.0], [64.712997, 166.0], [65.861298, 181.0], [71.012497, 398.0], [72.264503, 154.0], [74.571999, 198.0], [76.084801, 164.0], [79.276001, 180.0], [88.5047, 184.0], [89.022903, 999.0], [92.727997, 160.0], [94.992104, 176.0], [101.023102, 437.0], [119.033699, 375.0], [120.494598, 208.0], [125.0961, 234.0], [161.044601, 191.0], [179.055298, 510.0], [181.542999, 210.0], [187.097107, 236.0], [201.323395, 190.0], [406.976013, 213.0], [584.850525, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:2002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335776", "EXTRACTSCAN": "14237", "SCANS": "14237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ftk-3910000000-9a233a201e6e1c756873"}, "peaks": [[56.987099, 37.0], [57.033298, 43.0], [59.012501, 71.0], [65.0382, 48.0], [67.017601, 413.0], [68.996803, 552.0], [70.610603, 95.0], [78.009804, 60.0], [85.027802, 45.0], [93.033203, 455.0], [95.048798, 48.0], [96.3871, 39.0], [96.778503, 40.0], [99.007401, 155.0], [101.022903, 131.0], [104.485298, 38.0], [107.048302, 99.0], [108.019997, 124.0], [109.028198, 46.0], [115.568001, 38.0], [116.104897, 37.0], [121.028, 359.0], [122.0354, 122.0], [123.043297, 179.0], [127.038597, 577.0], [135.0439, 54.0], [136.014404, 48.0], [137.022903, 300.0], [150.030701, 55.0], [151.038895, 207.0], [151.049194, 42.0], [151.074997, 171.0], [153.054199, 534.0], [161.0215, 44.0], [162.030807, 187.0], [165.017807, 143.0], [177.054703, 97.0], [180.041794, 331.0], [195.028503, 57.0], [195.065201, 999.0], [195.080795, 31.0], [208.793106, 41.0], [209.009399, 49.0], [221.044006, 112.0], [221.063705, 43.0], [239.018707, 150.0], [239.054703, 574.0], [239.0923, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 98.0368 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:1857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335777", "EXTRACTSCAN": "14238", "SCANS": "14238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0900-9740000000-41419c54eea8b0925c9f"}, "peaks": [[57.033199, 124.0], [59.0098, 62.0], [59.0126, 842.0], [69.033401, 209.0], [71.012604, 272.0], [71.048897, 363.0], [72.991798, 66.0], [73.028198, 160.0], [75.007301, 64.0], [79.956001, 68.0], [80.963898, 78.0], [81.033203, 75.0], [83.012703, 52.0], [83.048897, 388.0], [85.028297, 175.0], [87.0439, 67.0], [93.033501, 87.0], [95.049004, 277.0], [97.028397, 577.0], [97.064796, 230.0], [99.007599, 230.0], [101.059898, 66.0], [111.043999, 81.0], [113.0597, 127.0], [115.038696, 663.0], [123.0439, 154.0], [125.0233, 45.0], [125.059402, 463.0], [127.0392, 65.0], [129.054306, 91.0], [137.059402, 64.0], [141.018097, 54.0], [141.054504, 194.0], [143.069702, 76.0], [151.038696, 128.0], [155.069794, 68.0], [167.033905, 71.0], [169.0495, 685.0], [183.101105, 62.0], [185.044098, 54.0], [187.060501, 303.0], [199.060593, 171.0], [229.071793, 49.0], [243.050598, 100.0], [243.122894, 63.0], [261.007385, 68.0], [261.042206, 123.0], [261.069214, 64.0], [261.098297, 595.0], [261.134613, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 402.3529 Da; putative annotation: N/A; putative formula: C26H47N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC97:scan:2310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335778", "EXTRACTSCAN": "14239", "SCANS": "14239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9810150000-de25da93cc42ef9375b3"}, "peaks": [[50.623901, 43.0], [59.012199, 113.0], [61.986801, 216.0], [71.012199, 74.0], [71.525299, 53.0], [74.498703, 48.0], [75.007401, 246.0], [85.027901, 335.0], [85.546303, 49.0], [85.803596, 52.0], [91.902199, 58.0], [95.012001, 92.0], [99.007202, 123.0], [112.984299, 274.0], [113.022903, 699.0], [135.043793, 310.0], [195.047607, 123.0], [196.055298, 81.0], [236.123901, 126.0], [277.162994, 130.0], [386.317413, 69.0], [401.342987, 228.0], [577.375427, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 144.0205 Da; putative annotation: N/A; putative formula: C3H5N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335779", "EXTRACTSCAN": "14240", "SCANS": "14240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3921000000-3ac895c21ca6969dac59"}, "peaks": [[59.012501, 346.0], [61.9869, 37.0], [71.012398, 321.0], [72.991501, 68.0], [73.028, 155.0], [75.007103, 33.0], [85.028, 65.0], [87.007202, 30.0], [88.986504, 69.0], [89.023003, 883.0], [91.802696, 46.0], [96.958397, 80.0], [101.023003, 283.0], [103.038399, 42.0], [109.027496, 32.0], [113.022797, 135.0], [116.070198, 50.0], [117.032898, 52.0], [119.0336, 204.0], [121.028397, 40.0], [128.033905, 31.0], [131.033707, 113.0], [133.027802, 35.0], [134.035995, 459.0], [135.0439, 150.0], [148.051193, 36.0], [149.059494, 115.0], [160.015106, 142.0], [161.023193, 259.0], [173.059799, 68.0], [175.038895, 544.0], [176.046707, 260.0], [178.026001, 60.0], [179.0336, 33.0], [191.054703, 74.0], [191.070297, 569.0], [192.041901, 47.0], [193.031601, 39.0], [193.049698, 999.0], [193.085007, 35.0], [207.065308, 213.0], [217.049896, 58.0], [220.037003, 68.0], [235.060501, 976.0], [265.070801, 107.0], [295.081696, 132.0], [311.097809, 625.0], [383.096008, 52.0], [397.114105, 51.0], [487.14209, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 402.1315 Da; putative annotation: N/A; putative formula: C21H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335780", "EXTRACTSCAN": "14241", "SCANS": "14241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-0900000000-2dd2d155b96745f7906c"}, "peaks": [[91.797302, 12.0], [109.028198, 42.0], [117.033096, 19.0], [121.028, 14.0], [133.028198, 45.0], [134.036102, 73.0], [135.0439, 885.0], [136.047104, 23.0], [137.023193, 51.0], [139.039001, 14.0], [149.023605, 12.0], [149.059296, 12.0], [151.038895, 15.0], [161.0233, 127.0], [175.039307, 11.0], [178.026306, 22.0], [179.033997, 999.0], [180.037506, 30.0], [192.041901, 66.0], [193.049698, 922.0], [194.053101, 30.0], [207.065598, 82.0], [233.080505, 10.0], [253.071396, 33.0], [254.057297, 17.0], [267.065399, 13.0], [269.081299, 39.0], [311.055389, 14.0], [373.092987, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 86.0372 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089361:220429_DOM_Interlab_Study_neg_M_2:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335781", "EXTRACTSCAN": "14242", "SCANS": "14242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9530000000-2e80d0d08bc46e137960"}, "peaks": [[57.034401, 103.0], [59.013699, 220.0], [69.034401, 37.0], [71.013603, 153.0], [72.992897, 76.0], [73.029297, 123.0], [75.008598, 72.0], [79.957298, 42.0], [80.964996, 77.0], [81.0345, 29.0], [83.013702, 29.0], [85.029297, 205.0], [87.008598, 999.0], [89.0243, 58.0], [95.013702, 27.0], [97.029297, 78.0], [99.008499, 49.0], [99.045097, 25.0], [101.0242, 105.0], [104.929001, 36.0], [111.044899, 38.0], [113.0242, 106.0], [115.040001, 26.0], [117.019402, 32.0], [124.016502, 44.0], [125.0243, 43.0], [127.039803, 36.0], [129.019196, 209.0], [131.034897, 36.0], [139.040298, 32.0], [141.056107, 28.0], [145.051102, 26.0], [147.297501, 33.0], [147.305695, 68.0], [147.314697, 56.0], [147.322495, 40.0], [157.050598, 26.0], [162.893402, 127.0], [171.029907, 144.0], [175.087494, 68.0], [175.123795, 30.0], [217.029907, 26.0], [217.071503, 55.0], [218.986298, 32.0], [219.077103, 38.0], [219.114105, 32.0], [242.986206, 100.0], [263.022491, 35.0], [263.036194, 42.0], [263.076996, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 602.3224 Da; putative annotation: N/A; putative formula: C34H46N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.515000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C6_Hand_swab_Peach_Peach2:scan:2698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335782", "EXTRACTSCAN": "14243", "SCANS": "14243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-25ff0290fa1177b3f1c2"}, "peaks": [[96.959702, 64.0], [197.028503, 65.0], [198.0345, 16.0], [230.025406, 13.0], [309.172485, 184.0], [310.179291, 26.0], [311.170105, 16.0], [325.186401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oxohexanedioic acid (delta mass: 188.0688 Da; putative annotation: N/A; putative formula: C8H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6C:scan:885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335783", "EXTRACTSCAN": "14244", "SCANS": "14244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1930000000-d612b6a04fc5e3a79506"}, "peaks": [[51.277599, 13.0], [53.131001, 12.0], [53.1464, 11.0], [54.3381, 13.0], [61.969299, 13.0], [62.795898, 14.0], [65.602203, 13.0], [68.114601, 15.0], [71.804497, 12.0], [80.156097, 16.0], [86.3265, 14.0], [87.008301, 14.0], [87.044701, 29.0], [97.0289, 38.0], [110.898399, 17.0], [115.039803, 351.0], [128.718704, 12.0], [159.029602, 999.0], [171.772995, 13.0], [173.266998, 15.0], [173.460999, 39.0], [187.060593, 15.0], [196.644806, 13.0], [196.985397, 16.0], [199.039902, 20.0], [227.034607, 43.0], [228.589401, 14.0], [234.174393, 14.0], [242.0578, 36.0], [253.050003, 20.0], [255.0298, 30.0], [262.871094, 13.0], [270.053101, 184.0], [273.076111, 15.0], [285.076599, 128.0], [299.153992, 14.0], [299.173187, 17.0], [303.088287, 25.0], [329.065887, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 37.9744 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_85NEG:scan:490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335784", "EXTRACTSCAN": "14245", "SCANS": "14245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-2409000000-93771d089ad28a7dfeaf"}, "peaks": [[54.2342, 14.0], [60.932301, 16.0], [61.172501, 16.0], [63.7686, 14.0], [64.703903, 14.0], [67.769897, 16.0], [69.436798, 14.0], [71.014198, 94.0], [73.0298, 32.0], [81.429298, 15.0], [83.014099, 17.0], [87.0093, 30.0], [89.0224, 16.0], [89.025101, 179.0], [92.928703, 112.0], [94.925598, 62.0], [96.960602, 23.0], [101.0252, 172.0], [103.715202, 15.0], [113.025299, 115.0], [119.035896, 99.0], [128.5401, 20.0], [129.176407, 17.0], [129.624802, 17.0], [131.035904, 23.0], [134.886093, 16.0], [138.918304, 15.0], [143.035797, 56.0], [160.844193, 72.0], [161.046997, 162.0], [162.8405, 41.0], [175.095596, 17.0], [179.057602, 169.0], [183.987396, 16.0], [217.031693, 171.0], [221.068497, 49.0], [267.074493, 14.0], [302.348694, 17.0], [314.149994, 18.0], [341.112091, 972.0], [343.11499, 95.0], [354.04129, 16.0], [379.086212, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 462.3713 Da; putative annotation: N/A; putative formula: C22H50N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097033_n:scan:2262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335785", "EXTRACTSCAN": "14246", "SCANS": "14246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9701100000-6f0cb4ab3793d018281b"}, "peaks": [[53.059601, 84.0], [57.7201, 96.0], [58.9188, 110.0], [59.012402, 997.0], [60.4384, 94.0], [63.925598, 95.0], [65.207497, 111.0], [66.0233, 97.0], [71.012398, 556.0], [89.022903, 999.0], [94.9319, 122.0], [101.022903, 592.0], [112.9842, 284.0], [113.023003, 253.0], [117.073196, 117.0], [119.033501, 473.0], [121.028397, 224.0], [125.095497, 197.0], [161.044601, 216.0], [164.926498, 150.0], [171.101898, 186.0], [179.055405, 149.0], [297.245911, 162.0], [313.239807, 141.0], [330.0448, 135.0], [361.315613, 155.0], [417.37851, 133.0], [458.847595, 129.0], [459.190186, 122.0], [461.364594, 187.0], [641.429382, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 134.0366 Da; putative annotation: ()-Mandelic Acid - 40.0 eV; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:4560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335786", "EXTRACTSCAN": "14247", "SCANS": "14247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-5900000000-fb854d5c26b9ca792d76"}, "peaks": [[55.706501, 44.0], [57.238602, 52.0], [58.005402, 55.0], [59.013199, 178.0], [62.319099, 50.0], [71.013397, 608.0], [73.028999, 121.0], [85.029198, 155.0], [86.366898, 52.0], [86.727303, 50.0], [88.326202, 49.0], [89.024101, 199.0], [97.822098, 65.0], [101.0243, 271.0], [107.050201, 999.0], [107.665604, 54.0], [108.022003, 131.0], [113.0243, 205.0], [119.034897, 64.0], [151.0401, 793.0], [151.060593, 90.0], [161.045395, 187.0], [179.055603, 64.0], [197.610397, 56.0], [313.115906, 129.0], [313.162689, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 134.0584 Da; putative annotation: L-ARABITOL; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_29_HILICneg:scan:12096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335787", "EXTRACTSCAN": "14248", "SCANS": "14248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ts-9712000000-4240b7014fb4c28cb274"}, "peaks": [[59.013901, 990.0], [71.014297, 353.0], [87.428001, 149.0], [89.024498, 999.0], [101.024902, 296.0], [101.340103, 159.0], [119.035698, 329.0], [145.062805, 632.0], [146.047501, 150.0], [164.440002, 119.0], [179.056702, 501.0], [214.396393, 141.0], [214.833206, 182.0], [309.536987, 119.0], [312.997101, 176.0], [313.112915, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 786.3683 Da; putative annotation: Rebaudioside B; putative formula: C38H58O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:1973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335788", "EXTRACTSCAN": "14249", "SCANS": "14249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1411002090-ce9fdb20c5e50b4473ce"}, "peaks": [[71.013199, 134.0], [89.023399, 134.0], [101.023804, 206.0], [113.023804, 142.0], [119.034401, 43.0], [123.485298, 36.0], [127.059898, 35.0], [128.109604, 34.0], [137.992599, 40.0], [143.034302, 73.0], [154.839005, 33.0], [159.029205, 35.0], [161.045105, 123.0], [168.8936, 36.0], [176.987305, 35.0], [201.814697, 33.0], [209.112198, 39.0], [221.187897, 41.0], [224.639297, 51.0], [251.6698, 43.0], [256.204987, 41.0], [297.206512, 37.0], [303.367889, 75.0], [317.211792, 77.0], [331.227997, 53.0], [383.149414, 42.0], [413.234802, 64.0], [463.979187, 40.0], [479.266296, 93.0], [521.276184, 120.0], [626.64447, 40.0], [627.284973, 42.0], [641.321594, 124.0], [683.326111, 253.0], [701.399109, 37.0], [701.468872, 44.0], [755.837585, 47.0], [803.366211, 930.0], [845.378723, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 152.0946 Da; putative annotation: 5-Ethyl-5-(propan-2-yl)imidazolidine-2,4-dione; putative formula: C8H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:6387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335789", "EXTRACTSCAN": "14250", "SCANS": "14250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-8932000000-97ceedb54f00e39f1b09"}, "peaks": [[51.832001, 101.0], [51.863098, 90.0], [53.055401, 85.0], [59.012901, 348.0], [61.987301, 220.0], [65.6511, 92.0], [71.012802, 466.0], [83.782898, 89.0], [85.028603, 132.0], [87.007698, 118.0], [89.023499, 252.0], [101.023102, 95.0], [101.446404, 88.0], [101.706497, 116.0], [107.231499, 99.0], [128.034302, 153.0], [130.086395, 95.0], [141.690201, 104.0], [169.097305, 999.0], [173.925995, 103.0], [194.971603, 104.0], [195.113495, 233.0], [241.120102, 103.0], [243.054703, 114.0], [259.107513, 148.0], [285.110504, 444.0], [287.100189, 116.0], [331.090515, 132.0], [331.133087, 158.0], [331.178497, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eupatorin-5-methylether CollisionEnergy:205060 (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_95_Top10_posneg:scan:404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335790", "EXTRACTSCAN": "14251", "SCANS": "14251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0149000000-6ff7aa4b877399165867"}, "peaks": [[132.020905, 113.0], [132.021606, 151.0], [132.0224, 123.0], [132.023102, 73.0], [136.9879, 65.0], [169.029297, 71.0], [169.030396, 69.0], [241.011993, 73.0], [241.013794, 116.0], [241.015594, 121.0], [241.017303, 80.0], [269.005188, 98.0], [269.007294, 173.0], [269.009399, 229.0], [269.011414, 182.0], [269.013489, 108.0], [284.03009, 90.0], [284.032288, 129.0], [284.034607, 112.0], [284.036896, 68.0], [296.998993, 103.0], [297.001404, 187.0], [297.003815, 259.0], [297.006287, 219.0], [297.008698, 132.0], [299.053894, 81.0], [299.056305, 115.0], [299.058807, 98.0], [312.021515, 70.0], [312.0242, 143.0], [312.026794, 223.0], [312.029388, 227.0], [312.032013, 150.0], [312.034607, 76.0], [327.048798, 86.0], [327.051605, 119.0], [327.054413, 99.0], [342.069305, 95.0], [342.072296, 162.0], [342.075287, 204.0], [342.078308, 156.0], [342.081299, 91.0], [357.088104, 108.0], [357.091309, 357.0], [357.094513, 681.0], [357.097687, 999.0], [357.100891, 916.0], [357.104095, 569.0], [357.1073, 250.0], [357.110504, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 781.4617 Da; putative annotation: N/A; putative formula: C41H67NO13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "942.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335791", "EXTRACTSCAN": "14252", "SCANS": "14252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-4700002290-8517d6ec90ed5f6f1a0a"}, "peaks": [[71.008698, 16.0], [71.012497, 203.0], [73.028099, 61.0], [83.012604, 13.0], [85.028198, 75.0], [89.023003, 80.0], [99.0075, 30.0], [100.813004, 10.0], [101.023201, 222.0], [103.038696, 34.0], [113.023102, 102.0], [119.033699, 21.0], [125.023499, 12.0], [127.039101, 24.0], [131.033798, 22.0], [143.033997, 33.0], [145.049698, 22.0], [159.029007, 40.0], [161.044601, 251.0], [163.060303, 31.0], [191.055405, 39.0], [218.284897, 11.0], [404.339813, 11.0], [498.474915, 13.0], [618.402283, 307.0], [639.241882, 10.0], [764.459412, 244.0], [765.466919, 18.0], [896.501892, 999.0], [897.505188, 67.0], [942.508423, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(1S,4aS,6S,7R,7aS)-4-methoxycarbonyl-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-6-yl] (1S,4aS,6S,7R,7aS)-6-acetyloxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate (delta mass: 790.2869 Da; putative annotation: N/A; putative formula: C29H34N20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1579.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3116:scan:234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335792", "EXTRACTSCAN": "14253", "SCANS": "14253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0550429500-d6ff250029a942852592"}, "peaks": [[87.010399, 24.0], [99.855698, 17.0], [101.0243, 185.0], [102.026398, 17.0], [107.050102, 104.0], [113.027, 30.0], [119.035599, 62.0], [132.311401, 16.0], [133.067307, 46.0], [135.045105, 20.0], [149.060303, 39.0], [151.075607, 101.0], [177.053299, 22.0], [179.058807, 29.0], [193.088303, 17.0], [195.064896, 176.0], [209.085205, 204.0], [210.087997, 88.0], [211.098206, 21.0], [211.564499, 18.0], [214.072601, 28.0], [227.089798, 40.0], [237.073395, 50.0], [251.091202, 16.0], [255.086105, 305.0], [257.766296, 23.0], [322.210785, 16.0], [357.114288, 40.0], [364.728088, 20.0], [371.140198, 41.0], [375.125488, 16.0], [417.139893, 257.0], [418.144196, 18.0], [437.180115, 22.0], [441.146515, 30.0], [459.151886, 253.0], [460.15329, 54.0], [559.184875, 18.0], [567.210327, 182.0], [568.218079, 64.0], [585.232178, 39.0], [627.232117, 999.0], [628.228516, 259.0], [629.227722, 43.0], [729.254211, 48.0], [779.514221, 18.0], [789.28418, 563.0], [789.362976, 36.0], [790.285889, 138.0], [791.299683, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 264.0208 Da; putative annotation: N/A; putative formula: C11H8N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_28_HILICneg:scan:13945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335793", "EXTRACTSCAN": "14254", "SCANS": "14254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ar-9414000000-9bf0878fe6049b7f00b6"}, "peaks": [[51.659, 163.0], [59.014099, 703.0], [65.130997, 169.0], [70.714798, 158.0], [71.014198, 271.0], [89.024803, 547.0], [94.6371, 159.0], [101.024399, 267.0], [119.034897, 209.0], [158.363907, 195.0], [179.056702, 312.0], [221.066299, 260.0], [278.529785, 140.0], [383.116791, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 60.1816 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335794", "EXTRACTSCAN": "14255", "SCANS": "14255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-2900300000-7d9034a8635f79036372"}, "peaks": [[59.013199, 241.0], [71.013397, 128.0], [73.028999, 39.0], [74.477303, 12.0], [81.034103, 19.0], [83.049896, 442.0], [83.110199, 12.0], [85.029297, 52.0], [93.034401, 54.0], [99.009003, 22.0], [101.024498, 64.0], [101.137497, 12.0], [108.687103, 11.0], [109.029503, 264.0], [111.045197, 552.0], [113.024399, 96.0], [121.029297, 62.0], [123.045197, 817.0], [127.040199, 25.0], [137.024399, 305.0], [137.034103, 25.0], [155.035095, 610.0], [159.0298, 18.0], [161.045593, 325.0], [273.097595, 31.0], [285.098694, 79.0], [317.088409, 98.0], [376.711914, 18.0], [423.130096, 999.0], [439.321411, 186.0], [440.465393, 15.0], [481.524414, 15.0], [483.311798, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 132.084 Da; putative annotation: N/A; putative formula: C4H12N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_05:scan:3144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335795", "EXTRACTSCAN": "14256", "SCANS": "14256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l2-0965000000-e65be2da7d502f7a734b"}, "peaks": [[67.0308, 111.0], [78.958603, 30.0], [114.053703, 36.0], [127.049202, 115.0], [130.050903, 232.0], [131.082108, 311.0], [141.068405, 161.0], [159.074402, 86.0], [165.114594, 44.0], [185.056107, 439.0], [209.100906, 49.0], [299.13681, 999.0], [317.14389, 832.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GUANOSINE 3',5'-CYCLIC MONOPHOSPHATE\"\" (delta mass: 28.9867 Da; putative annotation: N/A; putative formula: H-1NO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S2_W1:scan:3451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335796", "EXTRACTSCAN": "14257", "SCANS": "14257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9734000000-73c75a9c8d07f4336317"}, "peaks": [[78.958298, 999.0], [96.968201, 189.0], [127.050499, 120.0], [133.016205, 74.0], [150.042007, 445.0], [158.925095, 81.0], [183.114502, 87.0], [192.990707, 119.0], [211.000595, 248.0], [272.9552, 176.0], [344.046204, 356.0], [362.052002, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 1112.5181 Da; putative annotation: N/A; putative formula: C54H80O24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1305.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8321:scan:393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335797", "EXTRACTSCAN": "14258", "SCANS": "14258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0902000000-8cbbc334c855cf754b6a"}, "peaks": [[72.993797, 26.0], [85.030197, 73.0], [89.023003, 42.0], [95.014702, 19.0], [101.0242, 90.0], [103.004898, 60.0], [109.033203, 12.0], [113.023598, 380.0], [117.015404, 11.0], [127.036102, 10.0], [129.018799, 26.0], [131.032593, 62.0], [133.014297, 133.0], [157.015396, 38.0], [163.024002, 29.0], [175.023407, 66.0], [193.034897, 999.0], [194.037399, 23.0], [315.066193, 13.0], [367.146606, 12.0], [650.486023, 16.0], [1129.500977, 13.0], [1130.545898, 11.0], [1305.585083, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 402.1701 Da; putative annotation: N/A; putative formula: C16H22N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_66068_neg:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335798", "EXTRACTSCAN": "14259", "SCANS": "14259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-9413000000-3cb87fe6aadc19d0ede4"}, "peaks": [[53.090801, 158.0], [54.391201, 150.0], [59.012901, 999.0], [64.924004, 135.0], [67.905502, 144.0], [71.013199, 482.0], [78.531097, 160.0], [78.5354, 593.0], [78.542801, 179.0], [78.556396, 196.0], [81.728996, 149.0], [85.028397, 174.0], [89.024101, 516.0], [101.024002, 181.0], [111.040001, 145.0], [113.495499, 165.0], [123.0914, 153.0], [138.031601, 377.0], [153.056198, 173.0], [162.804504, 155.0], [181.123306, 200.0], [182.128204, 203.0], [194.783203, 160.0], [225.113495, 257.0], [241.521393, 164.0], [281.161591, 163.0], [314.118408, 670.0], [314.157501, 678.0], [314.185699, 262.0], [419.172913, 213.0], [551.213196, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 112.0183 Da; putative annotation: N/A; putative formula: C4H5N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:2938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335799", "EXTRACTSCAN": "14260", "SCANS": "14260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mu-9850000000-87f99854ee2c20c4facb"}, "peaks": [[44.861, 428.0], [44.994801, 999.0], [51.025299, 428.0], [57.0331, 428.0], [59.0135, 999.0], [61.989899, 428.0], [71.011002, 999.0], [85.023804, 428.0], [89.020897, 999.0], [92.993103, 428.0], [98.953903, 428.0], [101.025299, 500.0], [107.017502, 428.0], [111.020401, 500.0], [113.0224, 999.0], [117.054497, 500.0], [127.0037, 428.0], [142.980698, 428.0], [155.006897, 428.0], [161.045197, 428.0], [174.936798, 428.0], [176.985596, 428.0], [180.990295, 428.0], [182.906906, 428.0], [203.029694, 428.0], [210.912506, 428.0], [211.0186, 428.0], [229.455704, 428.0], [232.175903, 428.0], [246.9702, 500.0], [250.923798, 428.0], [263.979004, 428.0], [290.93161, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Oleoyl-L-serine (delta mass: 67.9866 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:8227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335800", "EXTRACTSCAN": "14261", "SCANS": "14261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9418000000-21a8b3147dd51ee7db52"}, "peaks": [[50.521, 30.0], [51.309898, 34.0], [55.856899, 40.0], [56.8857, 41.0], [60.706699, 38.0], [61.9869, 127.0], [74.0233, 999.0], [84.136703, 44.0], [91.800003, 151.0], [101.125999, 43.0], [104.033897, 245.0], [106.094902, 47.0], [115.920097, 44.0], [116.9272, 48.0], [125.359596, 41.0], [135.044098, 46.0], [164.192993, 43.0], [167.819199, 43.0], [179.033493, 51.0], [180.029602, 39.0], [181.648804, 42.0], [263.23761, 96.0], [292.262512, 91.0], [300.269012, 54.0], [306.279297, 306.0], [320.259888, 257.0], [338.268707, 409.0], [368.280487, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 160.0366 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E39_NEG:scan:71", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335801", "EXTRACTSCAN": "14262", "SCANS": "14262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9201030000-045b6c827d1529c8049a"}, "peaks": [[56.124599, 45.0], [57.033199, 40.0], [57.461399, 60.0], [57.7658, 42.0], [59.012501, 307.0], [70.211502, 43.0], [70.215103, 124.0], [70.7286, 34.0], [71.012497, 274.0], [72.991699, 455.0], [73.028297, 53.0], [75.007401, 413.0], [79.556198, 36.0], [83.012398, 38.0], [85.028198, 180.0], [87.007401, 148.0], [89.023102, 81.0], [96.777901, 43.0], [99.007599, 58.0], [101.0233, 80.0], [111.007103, 48.0], [113.023003, 165.0], [129.017807, 105.0], [138.776306, 38.0], [156.984497, 37.0], [161.043503, 63.0], [175.023697, 99.0], [179.056107, 66.0], [195.0495, 43.0], [221.066299, 51.0], [232.781296, 43.0], [272.578705, 46.0], [357.104095, 491.0], [405.084503, 44.0], [457.119385, 128.0], [457.998199, 49.0], [517.14032, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 154.0975 Da; putative annotation: N/A; putative formula: C5H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:6318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335802", "EXTRACTSCAN": "14263", "SCANS": "14263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-4900000000-d8f46028e15455c32280"}, "peaks": [[57.033199, 149.0], [59.012299, 368.0], [71.012497, 104.0], [72.094902, 38.0], [72.991699, 136.0], [77.554604, 35.0], [78.648903, 37.0], [78.957397, 949.0], [79.9561, 50.0], [85.027901, 311.0], [89.022903, 60.0], [95.012199, 119.0], [96.967903, 334.0], [99.007004, 61.0], [101.000397, 95.0], [101.022903, 201.0], [103.001999, 95.0], [103.508003, 36.0], [103.962303, 47.0], [107.048698, 161.0], [112.849899, 42.0], [112.9841, 183.0], [113.022598, 737.0], [115.002197, 40.0], [131.033096, 70.0], [135.029602, 137.0], [141.014999, 193.0], [141.089996, 269.0], [144.077301, 42.0], [146.971695, 37.0], [150.977997, 60.0], [171.101105, 140.0], [175.022797, 160.0], [182.986801, 112.0], [183.003906, 83.0], [183.024506, 63.0], [185.0802, 266.0], [187.005096, 458.0], [188.009003, 80.0], [189.000198, 703.0], [193.0336, 999.0], [194.986801, 60.0], [196.538406, 39.0], [210.999603, 114.0], [221.565506, 40.0], [246.985794, 36.0], [264.993408, 69.0], [347.035004, 258.0], [347.132111, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 348.1218 Da; putative annotation: N/A; putative formula: C19H24O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096850_n:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335803", "EXTRACTSCAN": "14264", "SCANS": "14264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9730000000-f1aa4281e41598c22586"}, "peaks": [[52.349602, 195.0], [53.6194, 165.0], [58.0704, 161.0], [59.012199, 623.0], [61.3344, 180.0], [67.400299, 178.0], [71.0121, 460.0], [75.399902, 195.0], [82.254799, 190.0], [89.022903, 999.0], [101.022598, 246.0], [113.023003, 580.0], [119.033699, 396.0], [147.071198, 249.0], [161.045105, 341.0], [179.055603, 272.0], [187.006805, 257.0], [187.022995, 214.0], [194.341293, 244.0], [253.775299, 203.0], [256.074188, 278.0], [271.098694, 821.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 1.9866 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335804", "EXTRACTSCAN": "14265", "SCANS": "14265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-7290000000-02a4db9a6d16636c739d"}, "peaks": [[59.012501, 37.0], [71.012497, 34.0], [78.957802, 102.0], [79.956001, 29.0], [80.963997, 59.0], [85.028297, 39.0], [89.023003, 21.0], [96.044197, 26.0], [96.9589, 999.0], [96.967796, 54.0], [97.958, 19.0], [98.954597, 142.0], [98.963097, 24.0], [113.023003, 14.0], [118.940804, 107.0], [129.017899, 22.0], [138.969696, 249.0], [140.965302, 41.0], [142.013794, 59.0], [168.980499, 30.0], [198.991104, 72.0], [200.985992, 10.0], [214.914505, 54.0], [228.929794, 249.0], [229.929504, 40.0], [230.894699, 31.0], [230.925003, 10.0], [231.893707, 15.0], [232.891403, 19.0], [242.886597, 14.0], [242.945007, 68.0], [246.940201, 12.0], [258.888702, 10.0], [259.013, 646.0], [259.891296, 10.0], [260.016296, 135.0], [260.872192, 104.0], [260.930603, 15.0], [260.95639, 214.0], [261.010315, 100.0], [261.030792, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 444.1502 Da; putative annotation: N/A; putative formula: C18H28N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep2:scan:291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335805", "EXTRACTSCAN": "14266", "SCANS": "14266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-5921030000-b33cc695373d39191d51"}, "peaks": [[53.720901, 57.0], [59.013699, 449.0], [64.497597, 63.0], [67.2836, 57.0], [71.014, 321.0], [71.690598, 67.0], [72.943001, 68.0], [87.008797, 100.0], [89.024498, 540.0], [96.383698, 65.0], [101.024498, 434.0], [106.676201, 63.0], [109.949402, 62.0], [112.985603, 726.0], [113.024498, 219.0], [113.069, 66.0], [116.928497, 88.0], [119.035103, 208.0], [122.754997, 74.0], [124.613602, 67.0], [125.024498, 90.0], [130.608002, 68.0], [143.035095, 90.0], [161.046005, 93.0], [179.056396, 217.0], [180.264297, 67.0], [186.812393, 72.0], [216.141296, 69.0], [216.410706, 295.0], [221.067398, 152.0], [222.632401, 80.0], [248.960495, 145.0], [253.092407, 93.0], [304.119812, 76.0], [321.117615, 74.0], [324.498199, 68.0], [397.1362, 164.0], [415.148193, 166.0], [577.200012, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 471.0021 Da; putative annotation: N/A; putative formula: C20H13N3O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "798.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:8111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335806", "EXTRACTSCAN": "14267", "SCANS": "14267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05xu-9745011000-0deec38ba7c7b478a3f5"}, "peaks": [[62.297901, 152.0], [68.603996, 135.0], [69.560501, 129.0], [70.174698, 139.0], [72.791397, 140.0], [78.561897, 163.0], [82.069, 142.0], [83.049797, 438.0], [83.494904, 175.0], [91.912804, 711.0], [92.722099, 159.0], [97.906097, 144.0], [99.129601, 142.0], [115.667099, 135.0], [121.029602, 504.0], [125.024399, 307.0], [157.019806, 182.0], [159.503098, 146.0], [165.038895, 164.0], [169.014206, 682.0], [180.768906, 164.0], [205.0867, 999.0], [206.0905, 222.0], [258.281494, 172.0], [300.998505, 461.0], [321.025085, 376.0], [327.123688, 982.0], [523.498474, 188.0], [571.963379, 196.0], [664.08667, 171.0], [691.735718, 207.0], [718.312622, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309076 FA 18:4+2O (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:11851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335807", "EXTRACTSCAN": "14268", "SCANS": "14268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-4951000000-d129a423a553e8a49960"}, "peaks": [[51.972, 34.0], [54.1119, 29.0], [54.194199, 28.0], [62.665298, 26.0], [63.103901, 26.0], [63.902302, 28.0], [64.044098, 34.0], [65.039001, 169.0], [70.399101, 33.0], [71.049698, 387.0], [74.5672, 34.0], [74.776703, 35.0], [79.5784, 32.0], [87.0448, 103.0], [97.065697, 781.0], [98.069099, 67.0], [101.791702, 35.0], [102.078697, 32.0], [103.011398, 36.0], [112.985603, 32.0], [119.0867, 73.0], [121.065903, 951.0], [122.069, 55.0], [123.081902, 39.0], [125.097198, 480.0], [126.100403, 45.0], [135.081802, 61.0], [135.894699, 34.0], [136.085007, 39.0], [162.797195, 34.0], [171.102905, 43.0], [173.0457, 41.0], [183.734802, 39.0], [185.118301, 999.0], [186.121704, 133.0], [191.056305, 242.0], [209.118393, 360.0], [210.121796, 56.0], [211.134094, 413.0], [235.134003, 872.0], [236.1371, 161.0], [289.181, 194.0], [290.184692, 51.0], [306.179413, 82.0], [307.191589, 319.0], [308.194702, 52.0], [353.147308, 38.0], [353.232788, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 424.1597 Da; putative annotation: N/A; putative formula: C18H24N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:1052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335808", "EXTRACTSCAN": "14269", "SCANS": "14269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-9610000000-23a6042a04412c1039c8"}, "peaks": [[55.017799, 75.0], [57.0336, 54.0], [58.0051, 52.0], [59.012798, 232.0], [65.389099, 42.0], [67.017899, 229.0], [69.033699, 284.0], [71.012901, 999.0], [73.028503, 217.0], [75.007599, 60.0], [79.0177, 135.0], [81.033501, 68.0], [83.013, 262.0], [84.020897, 75.0], [85.028603, 278.0], [95.012802, 735.0], [97.028297, 139.0], [99.007401, 169.0], [99.043999, 105.0], [100.980301, 45.0], [101.023499, 223.0], [107.203499, 43.0], [107.846703, 43.0], [111.007599, 98.0], [112.015503, 567.0], [113.023697, 264.0], [115.0392, 244.0], [127.0392, 701.0], [131.035202, 49.0], [145.049896, 696.0], [146.052505, 55.0], [157.0495, 66.0], [171.028793, 119.0], [217.735107, 356.0], [263.112488, 187.0], [303.153809, 74.0], [319.139404, 51.0], [587.250671, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305167 Harman (delta mass: 362.1653 Da; putative annotation: N/A; putative formula: C20H27O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC03_Hilic_neg:scan:3266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335809", "EXTRACTSCAN": "14270", "SCANS": "14270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0900000000-1bc0103df55bd58ec80a"}, "peaks": [[61.988701, 65.0], [153.062805, 204.0], [166.056793, 638.0], [169.112198, 429.0], [180.058395, 221.0], [181.071503, 999.0], [229.172607, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one (delta mass: 130.1697 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_23:scan:2603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335810", "EXTRACTSCAN": "14271", "SCANS": "14271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0091000000-546bef2415233806c443"}, "peaks": [[265.024414, 469.0], [265.024414, 747.0], [266.026306, 334.0], [280.052185, 999.0], [282.068512, 464.0], [353.077393, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 344.2652 Da; putative annotation: N/A; putative formula: C22H36N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:10824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335811", "EXTRACTSCAN": "14272", "SCANS": "14272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900010000-fb1c32a82b3ac74b9a59"}, "peaks": [[74.115196, 24.0], [74.748901, 23.0], [75.730202, 20.0], [106.962997, 23.0], [116.928398, 36.0], [134.036499, 245.0], [149.059906, 130.0], [173.534698, 237.0], [173.554199, 121.0], [178.026901, 183.0], [193.050201, 999.0], [194.053497, 26.0], [202.049805, 27.0], [234.195694, 24.0], [352.986115, 25.0], [537.309021, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 180.0624 Da; putative annotation: N/A; putative formula: C10H14O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A8_Peach_Peach1:scan:69", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335812", "EXTRACTSCAN": "14273", "SCANS": "14273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3901000000-86e91432af8033a82dbe"}, "peaks": [[57.034199, 12.0], [59.0131, 79.0], [71.013, 131.0], [73.029099, 12.0], [85.028801, 112.0], [87.008202, 31.0], [89.0242, 70.0], [101.0243, 72.0], [113.024399, 84.0], [119.034798, 31.0], [143.035095, 12.0], [161.044403, 13.0], [163.061707, 11.0], [173.047394, 10.0], [179.055298, 10.0], [189.057602, 10.0], [191.055496, 999.0], [207.068695, 20.0], [371.126892, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-[3-[(2E)-3,7-Dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid (delta mass: 484.2109 Da; putative annotation: N/A; putative formula: C28H28N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "921.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3114:scan:526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335813", "EXTRACTSCAN": "14274", "SCANS": "14274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0744900000-2ddccdde7d22e1a51c03"}, "peaks": [[103.0214, 52.0], [119.018799, 28.0], [120.953102, 22.0], [121.028603, 310.0], [131.0867, 23.0], [143.0448, 23.0], [146.073593, 38.0], [147.010498, 88.0], [149.060104, 27.0], [152.997192, 108.0], [158.042206, 25.0], [159.083298, 27.0], [161.025208, 25.0], [163.019699, 23.0], [165.019394, 347.0], [190.998306, 101.0], [193.047302, 23.0], [201.055496, 43.0], [202.054703, 30.0], [208.058594, 22.0], [213.054703, 22.0], [215.073502, 26.0], [227.144104, 30.0], [232.0513, 44.0], [240.0811, 22.0], [242.061798, 22.0], [245.151505, 90.0], [253.0495, 25.0], [255.238098, 47.0], [265.09021, 21.0], [271.132294, 180.0], [277.086304, 38.0], [280.103088, 45.0], [289.147186, 44.0], [322.088593, 29.0], [328.989899, 33.0], [338.104492, 23.0], [347.209595, 22.0], [350.078491, 49.0], [350.183899, 25.0], [373.862488, 31.0], [375.161804, 408.0], [376.1633, 81.0], [393.176788, 127.0], [419.149994, 197.0], [420.1604, 74.0], [427.018005, 22.0], [437.164795, 999.0], [438.170807, 160.0], [483.201904, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 388.1481 Da; putative annotation: N/A; putative formula: C16H24N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335814", "EXTRACTSCAN": "14275", "SCANS": "14275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2920000000-de79333dbe5158cffda9"}, "peaks": [[55.017899, 28.0], [58.028801, 78.0], [59.012699, 295.0], [69.0336, 12.0], [71.012802, 70.0], [71.784103, 12.0], [72.991997, 16.0], [80.049599, 21.0], [83.012703, 89.0], [86.023804, 53.0], [89.0233, 136.0], [94.028603, 16.0], [97.028198, 33.0], [98.023499, 47.0], [98.059799, 37.0], [99.007797, 48.0], [100.0317, 27.0], [100.039299, 722.0], [100.044998, 13.0], [101.0233, 328.0], [112.039299, 98.0], [119.033897, 375.0], [124.028702, 24.0], [124.039299, 969.0], [125.023399, 129.0], [127.0392, 24.0], [128.034393, 97.0], [136.039307, 50.0], [138.054901, 22.0], [140.034393, 51.0], [142.0383, 19.0], [142.050003, 252.0], [149.807602, 13.0], [154.049698, 69.0], [160.060898, 31.0], [166.050095, 260.0], [170.045395, 17.0], [174.076401, 104.0], [182.045303, 16.0], [184.060898, 149.0], [200.055695, 30.0], [202.071503, 999.0], [224.852402, 23.0], [276.109192, 63.0], [304.103394, 96.0], [313.073486, 12.0], [359.145508, 71.0], [405.151611, 309.0], [530.201172, 38.0], [562.228821, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 484.1434 Da; putative annotation: N/A; putative formula: C21H29N2O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335815", "EXTRACTSCAN": "14276", "SCANS": "14276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6920100000-9b107e7cc58ac8c86b6a"}, "peaks": [[59.0135, 160.0], [71.013702, 97.0], [73.025497, 11.0], [73.029404, 176.0], [81.034302, 15.0], [83.013802, 72.0], [87.008598, 12.0], [89.0243, 999.0], [89.028603, 17.0], [89.030098, 17.0], [92.060898, 11.0], [97.029404, 116.0], [101.017601, 18.0], [101.0243, 543.0], [113.0243, 73.0], [115.039902, 47.0], [116.928398, 22.0], [117.019302, 442.0], [119.034302, 39.0], [125.0243, 23.0], [131.034698, 13.0], [143.035004, 183.0], [149.045197, 58.0], [161.034698, 11.0], [161.045395, 890.0], [179.055801, 19.0], [203.0569, 53.0], [221.066406, 157.0], [263.077087, 275.0], [263.105286, 13.0], [293.117493, 37.0], [305.087585, 55.0], [323.098694, 47.0], [365.109711, 34.0], [383.119202, 59.0], [425.130707, 317.0], [467.141388, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 538.3159 Da; putative annotation: N/A; putative formula: C30H42N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335816", "EXTRACTSCAN": "14277", "SCANS": "14277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9501201000-d55e387af5c7338edd0c"}, "peaks": [[55.467201, 93.0], [58.3559, 91.0], [58.488098, 85.0], [59.012901, 999.0], [59.933899, 82.0], [59.935501, 84.0], [71.012901, 265.0], [72.769897, 87.0], [73.028603, 171.0], [79.297401, 103.0], [85.028397, 237.0], [86.045303, 76.0], [89.023399, 152.0], [101.023399, 411.0], [103.039001, 148.0], [113.023499, 271.0], [119.034203, 119.0], [128.931396, 79.0], [143.034302, 119.0], [148.641602, 84.0], [161.0448, 205.0], [187.960297, 96.0], [194.740204, 81.0], [200.451797, 79.0], [216.680099, 86.0], [303.502502, 338.0], [326.925415, 90.0], [402.191986, 88.0], [442.194885, 88.0], [483.294006, 247.0], [489.014709, 87.0], [493.608002, 92.0], [599.58728, 96.0], [629.353271, 206.0], [691.536804, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Haematommic acid (delta mass: 116.0205 Da; putative annotation: N/A; putative formula: C5H9O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335817", "EXTRACTSCAN": "14278", "SCANS": "14278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1972000000-c752b5fe7c6800a9b728"}, "peaks": [[51.273701, 38.0], [59.4963, 35.0], [61.4217, 38.0], [62.680302, 37.0], [64.424599, 38.0], [65.327904, 41.0], [74.179703, 39.0], [74.891296, 38.0], [77.672699, 35.0], [78.241898, 41.0], [92.428299, 41.0], [109.053497, 41.0], [114.019501, 104.0], [120.999603, 52.0], [124.0401, 154.0], [132.030701, 67.0], [135.040604, 52.0], [153.066895, 59.0], [154.012405, 54.0], [155.046204, 105.0], [178.012802, 104.0], [183.970093, 65.0], [185.039597, 61.0], [195.038895, 999.0], [196.023193, 173.0], [205.059998, 162.0], [221.055298, 82.0], [231.045502, 130.0], [239.0522, 62.0], [249.050003, 433.0], [251.944305, 46.0], [252.010406, 50.0], [283.042694, 162.0], [293.040009, 624.0], [310.999786, 234.0], [311.050415, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 183.105 Da; putative annotation: N/A; putative formula: C13H13N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335818", "EXTRACTSCAN": "14279", "SCANS": "14279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9415000000-22f3e885c098df46894d"}, "peaks": [[71.012199, 155.0], [72.991402, 178.0], [73.027901, 24.0], [74.005302, 16.0], [75.007103, 651.0], [83.0121, 32.0], [85.027802, 423.0], [85.999298, 15.0], [87.007103, 99.0], [89.022598, 51.0], [95.012497, 47.0], [99.007202, 39.0], [101.022797, 40.0], [103.002098, 61.0], [111.007202, 26.0], [113.022797, 300.0], [115.001801, 21.0], [116.009903, 20.0], [116.048798, 10.0], [117.017601, 12.0], [123.043297, 21.0], [129.017502, 15.0], [129.0569, 44.0], [130.064301, 19.0], [130.085907, 21.0], [131.033707, 20.0], [133.012695, 25.0], [144.044006, 11.0], [157.013, 26.0], [161.046295, 17.0], [166.064407, 12.0], [175.023193, 23.0], [175.037399, 17.0], [176.1073, 13.0], [182.096405, 22.0], [193.0345, 39.0], [200.106995, 255.0], [200.125595, 14.0], [203.034393, 18.0], [218.118393, 15.0], [258.113708, 29.0], [260.12851, 11.0], [270.114197, 11.0], [314.138885, 63.0], [332.078186, 21.0], [358.130798, 47.0], [376.140289, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Jasminoside N (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C9:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335819", "EXTRACTSCAN": "14280", "SCANS": "14280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9600010000-2709beaaec4ae6480628"}, "peaks": [[51.071301, 23.0], [56.585201, 22.0], [57.033798, 43.0], [58.005402, 65.0], [59.013199, 654.0], [71.009598, 57.0], [71.013298, 803.0], [72.992599, 98.0], [73.029198, 141.0], [74.991997, 28.0], [83.013496, 118.0], [83.050003, 30.0], [85.029198, 252.0], [87.008499, 38.0], [89.0242, 999.0], [95.013702, 58.0], [99.008904, 165.0], [101.024399, 865.0], [113.024498, 354.0], [118.924698, 37.0], [119.035004, 326.0], [120.691399, 25.0], [123.045601, 35.0], [125.0242, 71.0], [125.097298, 51.0], [131.035004, 352.0], [143.035095, 109.0], [153.055405, 57.0], [161.046005, 38.0], [178.775101, 29.0], [187.098495, 78.0], [191.056595, 95.0], [253.429901, 30.0], [512.552673, 35.0], [545.260376, 445.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 135.9742 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:3239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335820", "EXTRACTSCAN": "14281", "SCANS": "14281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0309600000-029d6fb232705b78e069"}, "peaks": [[51.469799, 21.0], [61.275398, 22.0], [69.866501, 21.0], [91.864601, 37.0], [103.718498, 24.0], [131.085007, 82.0], [145.064804, 105.0], [147.080704, 56.0], [149.344803, 24.0], [175.075394, 84.0], [177.091003, 209.0], [203.070999, 72.0], [307.170593, 33.0], [316.600708, 32.0], [317.240509, 29.0], [319.132202, 49.0], [323.128387, 140.0], [335.1651, 956.0], [345.111389, 88.0], [379.155212, 245.0], [401.135498, 129.0], [418.213287, 30.0], [423.144897, 999.0], [445.126892, 58.0], [535.729675, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[(2,6-dihydroxy-3,4-dimethylphenyl)methyl]-2,4-dihydroxy-6-methylbenzaldehyde (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:2708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335821", "EXTRACTSCAN": "14282", "SCANS": "14282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0903000000-43e4148610a6a49cd1b7"}, "peaks": [[57.2248, 10.0], [59.012199, 27.0], [62.173, 12.0], [67.5625, 12.0], [82.016602, 12.0], [87.866898, 11.0], [90.029297, 12.0], [115.6548, 14.0], [132.340103, 11.0], [137.059494, 288.0], [137.069504, 18.0], [149.059601, 384.0], [151.038895, 687.0], [159.205093, 14.0], [163.039001, 999.0], [205.947601, 13.0], [287.128815, 90.0], [299.128815, 18.0], [301.108093, 867.0], [313.107788, 26.0], [348.103485, 12.0], [353.855286, 11.0], [383.116089, 15.0], [383.211792, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 166.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S097:scan:21615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335822", "EXTRACTSCAN": "14283", "SCANS": "14283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0907000000-b495d7801b4c0d68e40d"}, "peaks": [[101.022003, 33.0], [103.002602, 20.0], [106.984398, 64.0], [113.023903, 137.0], [113.032799, 21.0], [124.009003, 29.0], [131.034805, 45.0], [147.120193, 118.0], [165.098297, 42.0], [175.021805, 73.0], [175.027206, 131.0], [191.110397, 54.0], [193.036804, 999.0], [229.165802, 30.0], [234.077103, 40.0], [237.149597, 30.0], [255.140503, 31.0], [255.160797, 31.0], [264.195404, 21.0], [315.187805, 69.0], [325.208801, 35.0], [326.214691, 24.0], [329.155701, 59.0], [353.121002, 98.0], [353.178101, 61.0], [353.196686, 48.0], [353.229889, 177.0], [355.149597, 196.0], [355.178314, 67.0], [355.205505, 37.0], [356.108704, 37.0], [356.137512, 67.0], [356.211395, 25.0], [357.157196, 74.0], [357.220612, 86.0], [358.172302, 73.0], [358.200592, 25.0], [359.154114, 55.0], [359.173096, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid - 40.0 eV (delta mass: 365.1359 Da; putative annotation: N/A; putative formula: C14H23NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335823", "EXTRACTSCAN": "14284", "SCANS": "14284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-9720012000-3343b4806a5d05bd4c60"}, "peaks": [[52.735001, 34.0], [52.737598, 32.0], [55.0177, 54.0], [56.346001, 25.0], [57.844002, 29.0], [58.0285, 72.0], [59.012402, 126.0], [71.012299, 78.0], [83.012398, 212.0], [85.028, 59.0], [87.007301, 999.0], [87.012604, 41.0], [89.022903, 52.0], [91.793404, 55.0], [98.0597, 52.0], [99.063904, 33.0], [100.0392, 161.0], [101.023003, 100.0], [101.631104, 33.0], [107.117401, 31.0], [109.027901, 76.0], [112.0392, 107.0], [113.023003, 129.0], [119.033699, 65.0], [121.427002, 37.0], [126.054604, 213.0], [138.054794, 108.0], [140.927994, 35.0], [142.0495, 221.0], [149.700104, 37.0], [154.050201, 85.0], [168.065308, 64.0], [170.044403, 57.0], [279.673615, 34.0], [290.088898, 436.0], [294.108185, 34.0], [318.659698, 35.0], [366.735596, 41.0], [430.315186, 44.0], [443.792694, 40.0], [470.152008, 125.0], [512.161926, 69.0], [554.17688, 77.0], [572.184814, 155.0], [673.231323, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 64.0315 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_G4:scan:575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335824", "EXTRACTSCAN": "14285", "SCANS": "14285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ul9-9802000000-d5ec40a2d9518ee098cb"}, "peaks": [[59.0131, 481.0], [59.682598, 458.0], [71.013298, 999.0], [75.0746, 497.0], [75.4366, 429.0], [80.816299, 522.0], [81.037201, 440.0], [84.322601, 464.0], [89.023903, 743.0], [101.024002, 734.0], [104.656197, 492.0], [108.370903, 553.0], [113.0242, 576.0], [130.036606, 561.0], [131.334106, 617.0], [152.083694, 610.0], [153.0923, 741.0], [371.292694, 587.0], [385.869293, 605.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 84.9783 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_36_HILICneg:scan:12703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335825", "EXTRACTSCAN": "14286", "SCANS": "14286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-4900000000-c8f1bcd90fd1f719527f"}, "peaks": [[59.014, 271.0], [71.0149, 170.0], [72.993896, 223.0], [85.029198, 211.0], [90.692497, 126.0], [101.024597, 216.0], [103.004402, 176.0], [112.456497, 140.0], [113.024803, 274.0], [167.951294, 196.0], [193.036407, 999.0], [251.302704, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 343.0904 Da; putative annotation: N/A; putative formula: C14H17NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "512.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335826", "EXTRACTSCAN": "14287", "SCANS": "14287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1930100000-f77e9b2d846f787d9543"}, "peaks": [[61.983898, 11.0], [61.9869, 144.0], [63.022499, 16.0], [65.0019, 82.0], [83.012398, 42.0], [102.955498, 106.0], [104.952599, 36.0], [107.012497, 151.0], [109.028099, 22.0], [112.9842, 47.0], [125.023201, 97.0], [135.0439, 711.0], [136.047104, 52.0], [151.002502, 999.0], [152.005905, 67.0], [161.023605, 44.0], [169.013306, 61.0], [170.943695, 12.0], [172.939499, 20.0], [174.955002, 15.0], [177.018494, 12.0], [238.9319, 32.0], [240.928894, 18.0], [287.056213, 688.0], [288.059814, 109.0], [308.9133, 19.0], [313.056, 30.0], [427.166412, 11.0], [449.109406, 300.0], [450.112091, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308967 Dihydrostilbene base + 3O, 1carboxy, O-Hex (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:11244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335827", "EXTRACTSCAN": "14288", "SCANS": "14288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-4980800000-9ecde5b35018b84b0128"}, "peaks": [[54.077801, 39.0], [57.259201, 54.0], [61.987, 406.0], [68.994598, 52.0], [81.033096, 110.0], [93.6437, 62.0], [95.542, 56.0], [104.656898, 63.0], [107.361504, 50.0], [112.984596, 91.0], [123.044098, 864.0], [146.9646, 237.0], [149.023193, 71.0], [158.280304, 48.0], [229.086899, 932.0], [255.066696, 192.0], [273.077301, 232.0], [300.459412, 60.0], [332.684998, 52.0], [435.129913, 999.0], [436.132385, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 147.0321 Da; putative annotation: N/A; putative formula: C8H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:1305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335828", "EXTRACTSCAN": "14289", "SCANS": "14289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kj-8911000000-66857059db53e3724fdc"}, "peaks": [[58.282299, 94.0], [58.805, 125.0], [59.012299, 369.0], [62.139099, 99.0], [62.508099, 110.0], [71.012299, 294.0], [72.991699, 334.0], [73.027802, 146.0], [75.007202, 181.0], [85.028099, 336.0], [87.007301, 137.0], [88.829597, 106.0], [89.022903, 267.0], [101.022903, 125.0], [113.022903, 426.0], [124.922501, 120.0], [146.023407, 999.0], [157.236404, 133.0], [164.034607, 742.0], [176.034302, 143.0], [193.034393, 158.0], [225.725403, 123.0], [243.282196, 121.0], [256.942993, 116.0], [340.066986, 481.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-chloro-1H-indole-2-carboxylate (delta mass: 44.1229 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083533:OMICS_MHAE001_icMERS_36HRS_2_Lipid_046_NEG_14May17_Polaroid_HSST-T3-A923:scan:907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335829", "EXTRACTSCAN": "14290", "SCANS": "14290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1930000000-6742facf027f824f2cb7"}, "peaks": [[81.1185, 469.0], [173.167496, 432.0], [193.133301, 821.0], [194.136703, 999.0], [208.025894, 672.0], [210.163406, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Trifluoromethoxytryptamine (delta mass: 82.1088 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project06_P1_A_f4ae5fe9-e0f8-4974-9b55-db7fb7022ea0_L_020_NEG_15Oct17_Lola-WCSH5805:scan:3828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335830", "EXTRACTSCAN": "14291", "SCANS": "14291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-306e495de5f9db819cdf"}, "peaks": [[129.142807, 40.0], [146.527893, 35.0], [153.192307, 27.0], [167.179199, 34.0], [184.940994, 72.0], [197.225998, 28.0], [227.236099, 47.0], [231.022507, 31.0], [242.052094, 106.0], [243.071701, 999.0], [243.928802, 30.0], [257.627594, 14.0], [261.415802, 46.0], [265.207092, 52.0], [281.321106, 68.0], [295.162811, 107.0], [325.017487, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 138.104 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335831", "EXTRACTSCAN": "14292", "SCANS": "14292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-7921100000-903003127a69af115ad0"}, "peaks": [[56.323601, 67.0], [59.013901, 728.0], [61.285198, 68.0], [71.013802, 433.0], [73.029602, 202.0], [76.6287, 76.0], [80.081001, 73.0], [84.123398, 66.0], [85.029404, 237.0], [89.024399, 186.0], [90.6623, 84.0], [91.4608, 319.0], [99.0093, 67.0], [99.921303, 69.0], [101.024399, 446.0], [113.024696, 114.0], [118.900398, 74.0], [131.096298, 85.0], [137.096893, 185.0], [139.113205, 103.0], [155.108002, 345.0], [161.045898, 329.0], [183.102707, 999.0], [199.097504, 366.0], [218.318802, 93.0], [239.212708, 93.0], [267.108398, 475.0], [277.448395, 84.0], [287.151001, 193.0], [301.326385, 92.0], [312.366211, 85.0], [328.5737, 96.0], [342.076508, 124.0], [479.214386, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 165.5737 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:5016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335832", "EXTRACTSCAN": "14293", "SCANS": "14293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9500000000-1933b971bc174a3ff0d7"}, "peaks": [[43.0168, 18.0], [44.995899, 72.0], [59.010399, 464.0], [69.031998, 36.0], [71.0112, 883.0], [73.029198, 705.0], [79.018799, 36.0], [81.032799, 54.0], [81.925903, 15.0], [82.0354, 18.0], [83.010696, 182.0], [84.020203, 15.0], [85.029297, 90.0], [86.743301, 15.0], [87.007896, 90.0], [87.642197, 15.0], [87.972801, 15.0], [88.752197, 18.0], [89.023804, 474.0], [89.358299, 15.0], [89.485901, 15.0], [95.012703, 36.0], [97.030197, 577.0], [99.008698, 18.0], [101.0242, 999.0], [113.0243, 262.0], [113.5149, 15.0], [114.185204, 15.0], [115.0383, 158.0], [119.033699, 125.0], [125.0242, 115.0], [130.628006, 18.0], [131.034698, 90.0], [131.974304, 15.0], [133.051697, 15.0], [134.040802, 15.0], [143.034897, 90.0], [145.037003, 15.0], [146.1035, 15.0], [146.295502, 15.0], [149.048492, 18.0], [153.790207, 15.0], [159.952393, 18.0], [161.045593, 213.0], [179.054306, 54.0], [201.042603, 18.0], [221.070099, 90.0], [224.584, 15.0], [281.262604, 15.0], [284.263885, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 476.2045 Da; putative annotation: N/A; putative formula: C25H32O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A5:scan:1044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335833", "EXTRACTSCAN": "14294", "SCANS": "14294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-fdc3a59495a33d9660d2"}, "peaks": [[52.970001, 28.0], [53.1759, 28.0], [59.0131, 133.0], [71.0131, 375.0], [73.028801, 102.0], [83.013298, 40.0], [85.028999, 130.0], [89.023804, 446.0], [95.013496, 58.0], [97.029198, 72.0], [99.008499, 43.0], [101.024002, 284.0], [113.0243, 999.0], [119.034798, 94.0], [131.034805, 46.0], [138.539597, 31.0], [143.035095, 140.0], [149.045807, 69.0], [161.045593, 557.0], [179.056503, 162.0], [189.092896, 60.0], [223.911606, 34.0], [257.7547, 37.0], [295.133911, 58.0], [544.584717, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 346.134 Da; putative annotation: N/A; putative formula: C20H27O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_GA7_01_8204:scan:321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335834", "EXTRACTSCAN": "14295", "SCANS": "14295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-dad5d95efe017d15f811"}, "peaks": [[93.804199, 17.0], [99.011803, 45.0], [109.034203, 24.0], [117.033897, 39.0], [134.036301, 218.0], [137.015305, 16.0], [139.013199, 26.0], [149.059097, 146.0], [153.057495, 27.0], [160.031403, 25.0], [175.040497, 237.0], [178.024597, 72.0], [183.065903, 85.0], [189.048294, 29.0], [193.049805, 999.0], [237.079498, 39.0], [243.018402, 20.0], [269.004608, 37.0], [282.09491, 18.0], [345.113892, 29.0], [359.122314, 54.0], [492.198212, 18.0], [539.175415, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 304.1524 Da; putative annotation: N/A; putative formula: C14H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5E_neg:scan:1285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335835", "EXTRACTSCAN": "14296", "SCANS": "14296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rr9-9722000000-8b8e30153cdc8ff1ec4b"}, "peaks": [[57.033699, 139.0], [59.012699, 999.0], [68.994797, 248.0], [70.9496, 89.0], [71.012703, 593.0], [72.992104, 198.0], [74.411102, 84.0], [83.013298, 81.0], [83.049004, 96.0], [85.028503, 257.0], [86.665604, 93.0], [87.007896, 125.0], [87.114502, 81.0], [89.0233, 812.0], [97.028702, 131.0], [99.007896, 393.0], [99.044197, 92.0], [101.023399, 317.0], [102.947899, 90.0], [107.0495, 108.0], [112.984596, 684.0], [113.023697, 263.0], [113.059502, 102.0], [119.033897, 603.0], [123.045197, 90.0], [123.801498, 93.0], [146.938293, 192.0], [151.076096, 93.0], [152.9776, 121.0], [154.973099, 381.0], [163.073502, 77.0], [179.055496, 153.0], [190.927795, 154.0], [218.162201, 375.0], [221.115494, 82.0], [227.612, 89.0], [231.139999, 107.0], [259.137787, 127.0], [259.170807, 230.0], [265.142609, 86.0], [273.149292, 117.0], [289.179291, 170.0], [303.281494, 127.0], [325.165009, 134.0], [333.171204, 133.0], [347.148895, 110.0], [349.165985, 141.0], [351.179688, 180.0], [367.593597, 101.0], [393.151489, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 100.0576 Da; putative annotation: N/A; putative formula: C4H9N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085025:Xeno_100ng_2_neg:scan:2201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335836", "EXTRACTSCAN": "14297", "SCANS": "14297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1390000000-61e3ddd54f0cd34ee505"}, "peaks": [[83.016403, 26.0], [85.031197, 11.0], [97.026703, 54.0], [97.961403, 10.0], [99.041603, 217.0], [101.020203, 28.0], [113.051903, 33.0], [115.030296, 19.0], [123.032402, 12.0], [125.010803, 27.0], [125.047096, 13.0], [129.004303, 25.0], [139.021103, 49.0], [141.036102, 11.0], [143.014893, 21.0], [151.016602, 16.0], [152.994904, 18.0], [153.067993, 11.0], [157.024902, 420.0], [169.020401, 301.0], [181.088501, 31.0], [191.069504, 11.0], [197.077103, 47.0], [197.958099, 10.0], [201.071106, 20.0], [207.060394, 13.0], [207.094406, 87.0], [209.073196, 10.0], [211.051498, 23.0], [225.003494, 12.0], [225.062195, 53.0], [225.098099, 67.0], [228.900406, 17.0], [233.063507, 14.0], [248.901993, 12.0], [251.067795, 955.0], [268.877289, 12.0], [269.014587, 97.0], [269.036102, 232.0], [269.071594, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trehalose CollisionEnergy:102040 (delta mass: 198.0526 Da; putative annotation: N/A; putative formula: C9H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:4257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335837", "EXTRACTSCAN": "14298", "SCANS": "14298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5902700000-7c38a88589afce84b1d1"}, "peaks": [[50.556198, 26.0], [51.867298, 20.0], [52.737301, 26.0], [53.947399, 25.0], [59.0131, 45.0], [59.135601, 23.0], [71.013298, 127.0], [83.049797, 193.0], [87.008301, 40.0], [89.0242, 184.0], [93.034103, 30.0], [97.185097, 28.0], [101.024399, 120.0], [109.029503, 220.0], [111.044998, 172.0], [113.024498, 91.0], [119.035202, 84.0], [136.255493, 28.0], [137.024597, 183.0], [155.034607, 245.0], [179.055496, 52.0], [191.290894, 32.0], [243.764297, 29.0], [278.987213, 33.0], [323.097992, 126.0], [341.109009, 252.0], [436.914703, 30.0], [479.140289, 999.0], [539.161072, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 232.9737 Da; putative annotation: N/A; putative formula: C7H8NO2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P6_F1-F12_NEG:scan:335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335838", "EXTRACTSCAN": "14299", "SCANS": "14299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2f-0493300000-ed4707705553ebf16d93"}, "peaks": [[50.2915, 44.0], [55.465599, 43.0], [66.842598, 44.0], [86.576302, 50.0], [87.618401, 49.0], [108.094597, 49.0], [109.2145, 41.0], [115.812202, 44.0], [143.951202, 71.0], [163.861404, 47.0], [171.945694, 480.0], [173.5242, 232.0], [175.941696, 75.0], [185.962204, 63.0], [192.822998, 56.0], [201.957596, 201.0], [213.956802, 168.0], [214.630203, 44.0], [225.957703, 59.0], [233.983505, 73.0], [249.977295, 483.0], [250.986206, 116.0], [253.210602, 50.0], [282.389008, 52.0], [289.875, 55.0], [290.52359, 53.0], [291.98761, 999.0], [292.993805, 62.0], [303.990204, 250.0], [304.996887, 100.0], [318.004608, 80.0], [319.985992, 69.0], [321.999695, 76.0], [334.000885, 207.0], [359.396515, 58.0], [395.747803, 55.0], [412.02951, 808.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 116.0394 Da; putative annotation: N/A; putative formula: C5H9OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:3774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335839", "EXTRACTSCAN": "14300", "SCANS": "14300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1202001900-dac8000d22a5831a67ea"}, "peaks": [[59.014301, 172.0], [71.013397, 52.0], [89.0261, 77.0], [101.025101, 179.0], [113.024597, 43.0], [161.044205, 181.0], [179.057602, 328.0], [323.097992, 73.0], [341.10791, 405.0], [341.119904, 38.0], [503.16449, 137.0], [503.183411, 23.0], [647.213928, 78.0], [656.221191, 26.0], [665.222473, 342.0], [751.355225, 112.0], [761.25238, 999.0], [761.587585, 619.0], [761.912598, 84.0], [772.359985, 57.0], [781.335388, 128.0], [781.398621, 157.0], [781.436829, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-4'-chlorobiphenyl (delta mass: 43.9977 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:1123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335840", "EXTRACTSCAN": "14301", "SCANS": "14301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0790000000-5a863e9e8e0eb8707faf"}, "peaks": [[107.048897, 20.0], [115.054398, 97.0], [117.033897, 46.0], [131.049194, 75.0], [133.028702, 43.0], [135.044296, 49.0], [149.024399, 15.0], [159.044403, 576.0], [161.023499, 112.0], [175.039505, 200.0], [185.024094, 21.0], [203.018005, 19.0], [203.0345, 999.0], [221.458603, 13.0], [221.791, 11.0], [229.014694, 60.0], [247.024902, 388.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GUANOSINE 5'-DIPHOSPHATE (delta mass: 146.0583 Da; putative annotation: N/A; putative formula: C7H14O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV3_2:scan:566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335841", "EXTRACTSCAN": "14302", "SCANS": "14302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-4427900000-fa366ef738c6043a82ea"}, "peaks": [[68.477501, 18.0], [70.018097, 110.0], [73.481499, 20.0], [78.957397, 931.0], [96.9683, 85.0], [97.722603, 24.0], [134.045197, 70.0], [150.041702, 386.0], [158.924698, 700.0], [174.9776, 24.0], [176.934601, 85.0], [198.918503, 33.0], [211.000107, 159.0], [225.016296, 34.0], [230.009094, 24.0], [240.927902, 31.0], [243.027206, 24.0], [253.417999, 23.0], [272.958008, 213.0], [294.93869, 33.0], [304.984406, 387.0], [312.952515, 75.0], [323.029999, 80.0], [344.041687, 841.0], [345.042603, 48.0], [346.051605, 102.0], [360.972504, 55.0], [362.048096, 346.0], [363.05661, 29.0], [414.903198, 53.0], [424.004303, 920.0], [425.007904, 31.0], [429.996002, 261.0], [442.014801, 999.0], [443.021393, 74.0], [447.998291, 36.0], [490.089203, 30.0], [531.94458, 29.0], [549.949402, 41.0], [588.071472, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 330.0719 Da; putative annotation: N/A; putative formula: C14H22N2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep1:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335842", "EXTRACTSCAN": "14303", "SCANS": "14303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-8910020000-fbc7d979d335a9d600de"}, "peaks": [[55.584801, 118.0], [59.013, 469.0], [61.701199, 118.0], [61.7103, 136.0], [66.883598, 131.0], [66.932297, 147.0], [71.012802, 460.0], [72.992104, 327.0], [78.958, 568.0], [79.132301, 133.0], [80.964401, 406.0], [85.028503, 376.0], [85.310799, 151.0], [87.007698, 557.0], [89.023399, 820.0], [93.297798, 141.0], [96.959, 677.0], [98.024002, 192.0], [100.039398, 409.0], [100.750504, 146.0], [101.023598, 447.0], [110.974998, 892.0], [113.023804, 829.0], [115.039398, 142.0], [119.034401, 197.0], [124.039597, 276.0], [125.023499, 258.0], [126.055603, 186.0], [126.9039, 382.0], [129.018799, 286.0], [129.448593, 134.0], [131.033905, 211.0], [143.034195, 214.0], [149.045395, 331.0], [153.905106, 128.0], [161.044998, 329.0], [167.871994, 132.0], [183.076508, 251.0], [184.940201, 177.0], [204.666901, 145.0], [206.025299, 143.0], [221.867401, 385.0], [224.195206, 170.0], [303.356415, 293.0], [306.120514, 187.0], [389.082794, 157.0], [509.050201, 198.0], [509.130402, 519.0], [509.161194, 174.0], [509.199707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorin (delta mass: 85.0529 Da; putative annotation: N/A; putative formula: C4H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335843", "EXTRACTSCAN": "14304", "SCANS": "14304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc0-4910000000-64a33ba049b1d39b0d7e"}, "peaks": [[57.033901, 123.0], [59.013302, 86.0], [69.033699, 40.0], [71.013496, 141.0], [78.958702, 118.0], [81.034302, 693.0], [83.013603, 405.0], [83.049896, 64.0], [84.045197, 76.0], [85.029404, 39.0], [92.025299, 46.0], [92.041496, 65.0], [93.034401, 207.0], [95.013702, 263.0], [95.050003, 90.0], [97.029503, 143.0], [99.258698, 39.0], [99.926201, 58.0], [102.053398, 999.0], [103.917397, 56.0], [107.044403, 92.0], [108.016296, 88.0], [109.021202, 152.0], [110.999702, 46.0], [111.0364, 251.0], [116.0597, 102.0], [117.160698, 38.0], [122.993202, 47.0], [123.029404, 86.0], [125.009399, 925.0], [125.030296, 44.0], [135.016296, 117.0], [135.030197, 280.0], [137.0103, 333.0], [142.671906, 44.0], [144.053497, 54.0], [151.027298, 152.0], [153.042892, 49.0], [153.753693, 42.0], [155.021805, 98.0], [156.052505, 56.0], [167.023102, 110.0], [177.044403, 54.0], [179.024094, 452.0], [185.035706, 228.0], [209.0383, 84.0], [251.052307, 53.0], [269.066193, 498.0], [270.071106, 45.0], [271.062103, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 254.1526 Da; putative annotation: N/A; putative formula: C15H26O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335844", "EXTRACTSCAN": "14305", "SCANS": "14305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-9410100000-9d15fd97955e1764e295"}, "peaks": [[55.018002, 69.0], [57.033798, 180.0], [59.013, 570.0], [61.9874, 63.0], [63.023201, 135.0], [65.002502, 125.0], [67.018204, 27.0], [71.013199, 674.0], [72.9925, 330.0], [73.028702, 75.0], [75.008202, 446.0], [79.956802, 230.0], [83.013298, 129.0], [85.028999, 742.0], [87.008301, 231.0], [89.023903, 80.0], [93.034203, 154.0], [95.013496, 135.0], [96.959801, 996.0], [98.955597, 239.0], [98.964104, 51.0], [99.008598, 124.0], [101.0242, 30.0], [103.003403, 90.0], [107.013901, 63.0], [107.0504, 30.0], [109.029602, 120.0], [113.024498, 795.0], [114.027901, 51.0], [115.003601, 55.0], [117.0196, 31.0], [119.050102, 89.0], [121.029297, 63.0], [129.019608, 30.0], [132.021301, 29.0], [133.0298, 26.0], [137.024307, 168.0], [145.062103, 60.0], [151.003403, 28.0], [165.019394, 999.0], [166.022797, 61.0], [175.024704, 237.0], [193.0354, 78.0], [209.155106, 28.0], [269.045502, 26.0], [271.061096, 511.0], [271.15451, 96.0], [272.065796, 98.0], [446.192413, 224.0], [447.181793, 960.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 172.0145 Da; putative annotation: N/A; putative formula: C4H5N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335845", "EXTRACTSCAN": "14306", "SCANS": "14306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000g-9632000000-8098dfadd7772fed277b"}, "peaks": [[52.9128, 26.0], [54.139801, 27.0], [55.0182, 42.0], [57.0336, 157.0], [59.013, 597.0], [61.987499, 145.0], [71.013199, 648.0], [72.9925, 228.0], [73.028702, 111.0], [75.008102, 192.0], [83.880096, 27.0], [85.028999, 906.0], [87.008202, 140.0], [89.024002, 116.0], [92.081398, 44.0], [92.086197, 30.0], [95.013496, 197.0], [99.0084, 263.0], [99.513397, 29.0], [101.024101, 30.0], [103.003502, 145.0], [107.050102, 162.0], [113.024399, 786.0], [115.003601, 45.0], [117.018898, 34.0], [122.036697, 44.0], [137.097305, 35.0], [148.052902, 30.0], [159.081802, 38.0], [161.097397, 30.0], [175.025208, 261.0], [179.107605, 152.0], [188.855896, 28.0], [191.108002, 440.0], [192.113403, 34.0], [193.035507, 690.0], [203.107803, 36.0], [229.124405, 37.0], [245.154999, 337.0], [274.356812, 28.0], [297.186096, 117.0], [299.201385, 999.0], [300.205505, 233.0], [325.182007, 54.0], [343.191498, 607.0], [344.196289, 118.0], [443.900085, 35.0], [453.8302, 31.0], [486.321198, 30.0], [519.224182, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of vanillic acid sulfateacid lactone (delta mass: 293.0588 Da; putative annotation: N/A; putative formula: C19H7N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335846", "EXTRACTSCAN": "14307", "SCANS": "14307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1001-1910000000-1e419fc77531be088d51"}, "peaks": [[53.320202, 38.0], [69.196503, 43.0], [75.9841, 45.0], [78.133202, 40.0], [79.957397, 82.0], [88.966499, 53.0], [90.714798, 47.0], [91.836998, 40.0], [91.995903, 61.0], [96.960602, 193.0], [108.022598, 929.0], [109.0308, 57.0], [123.046402, 337.0], [152.012497, 999.0], [153.016098, 109.0], [167.036102, 827.0], [168.0392, 76.0], [246.992004, 475.0], [247.996002, 46.0], [354.408112, 49.0], [414.677185, 46.0], [421.038513, 49.0], [512.720886, 44.0], [533.854126, 54.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 150.0679 Da; putative annotation: N/A; putative formula: C9H10O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201908_SW_4568_neg:scan:3831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335847", "EXTRACTSCAN": "14308", "SCANS": "14308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9701000000-c559e93e0e209da40722"}, "peaks": [[55.018398, 23.0], [57.0341, 40.0], [59.013401, 372.0], [71.013496, 999.0], [71.024597, 11.0], [72.992798, 18.0], [73.029198, 349.0], [75.008499, 25.0], [78.918701, 11.0], [80.965202, 11.0], [81.034302, 11.0], [83.013702, 93.0], [85.029404, 418.0], [87.008598, 49.0], [89.0242, 56.0], [95.013802, 65.0], [97.029503, 27.0], [99.008797, 147.0], [99.045197, 17.0], [101.024399, 667.0], [103.028603, 14.0], [113.024399, 582.0], [118.904099, 23.0], [120.901199, 553.0], [125.024498, 31.0], [129.019196, 20.0], [143.034897, 32.0], [159.0298, 99.0], [161.045502, 220.0], [163.050095, 11.0], [189.040497, 24.0], [205.123199, 27.0], [223.133896, 17.0], [249.1129, 22.0], [249.1492, 13.0], [267.124603, 36.0], [267.1604, 26.0], [293.139099, 15.0], [311.058502, 13.0], [311.095001, 56.0], [311.113892, 95.0], [311.149597, 103.0], [311.16861, 62.0], [311.187714, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 335.1345 Da; putative annotation: N/A; putative formula: C21H21NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335848", "EXTRACTSCAN": "14309", "SCANS": "14309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0003900200-0687bcb00fe6d3e17ac6"}, "peaks": [[119.0485, 63.0], [145.029205, 19.0], [172.038696, 12.0], [190.050507, 28.0], [232.070206, 29.0], [258.157013, 15.0], [263.127899, 10.0], [273.158386, 26.0], [274.070892, 10.0], [290.17099, 11.0], [290.190186, 32.0], [302.14151, 143.0], [315.138397, 56.0], [316.166595, 321.0], [317.168488, 34.0], [334.091309, 40.0], [334.109985, 34.0], [435.194397, 186.0], [436.192688, 143.0], [436.223999, 999.0], [436.254913, 20.0], [437.230194, 76.0], [666.15033, 32.0], [771.306519, 104.0], [771.34491, 152.0], [771.394775, 74.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"ADENOSINE 3',5'-DIPHOSPHATE\"\" (delta mass: 114.0296 Da; putative annotation: N/A; putative formula: CH2N6O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335849", "EXTRACTSCAN": "14310", "SCANS": "14310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2819710000-5f5c43edba4c91536155"}, "peaks": [[78.962601, 456.0], [134.050705, 486.0], [158.923203, 999.0], [272.952393, 193.0], [272.97171, 154.0], [328.047394, 760.0], [328.060699, 169.0], [346.059296, 694.0], [408.01001, 706.0], [426.012207, 722.0], [540.056519, 217.0], [540.215576, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335850", "EXTRACTSCAN": "14311", "SCANS": "14311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug3-9640000000-226aa737417143383962"}, "peaks": [[50.772598, 68.0], [57.0336, 104.0], [59.012798, 244.0], [71.012901, 219.0], [72.992203, 112.0], [73.028702, 223.0], [75.007896, 868.0], [76.923798, 65.0], [81.033302, 196.0], [83.049103, 79.0], [85.028397, 209.0], [87.008003, 360.0], [89.298798, 68.0], [97.028297, 151.0], [99.007301, 119.0], [99.044296, 110.0], [101.023399, 999.0], [109.028198, 115.0], [111.043999, 136.0], [112.039703, 102.0], [122.059898, 84.0], [125.023102, 117.0], [125.060303, 73.0], [129.018494, 172.0], [136.075607, 87.0], [137.059799, 84.0], [139.376495, 70.0], [155.456604, 72.0], [159.029495, 246.0], [185.045395, 93.0], [221.095993, 95.0], [225.703293, 88.0], [225.723999, 104.0], [231.115204, 142.0], [249.086395, 82.0], [249.122299, 329.0], [293.11911, 705.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 180.0784 Da; putative annotation: N/A; putative formula: C10H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6458:QC20200804QCX03N:scan:1919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335851", "EXTRACTSCAN": "14312", "SCANS": "14312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9780000000-7f61bf935fd724906c4e"}, "peaks": [[57.0331, 14.0], [59.0093, 21.0], [59.012199, 559.0], [61.9865, 18.0], [69.032997, 26.0], [71.012199, 163.0], [73.027802, 245.0], [77.681099, 12.0], [85.027702, 193.0], [89.022797, 29.0], [97.027603, 66.0], [101.022697, 364.0], [103.0383, 27.0], [103.918999, 18.0], [113.022598, 32.0], [114.971199, 15.0], [115.0382, 57.0], [115.433296, 12.0], [128.770294, 13.0], [131.0336, 19.0], [135.029404, 15.0], [152.589996, 13.0], [158.961105, 17.0], [160.616806, 12.0], [161.044495, 30.0], [161.658401, 14.0], [163.059799, 463.0], [212.024704, 23.0], [226.974792, 17.0], [227.983704, 50.0], [245.992996, 55.0], [256.015198, 74.0], [271.971985, 15.0], [283.118286, 999.0], [283.149902, 35.0], [300.004211, 118.0], [327.280609, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 842.4311 Da; putative annotation: N/A; putative formula: C64H58O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_A_Nov_m25:scan:1170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335852", "EXTRACTSCAN": "14313", "SCANS": "14313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9510000000-d9b3b145320eefd8a7bb"}, "peaks": [[70.452904, 66.0], [71.0084, 568.0], [72.988098, 25.0], [73.024498, 165.0], [78.955002, 109.0], [79.953003, 25.0], [80.961304, 17.0], [83.010002, 31.0], [85.026199, 255.0], [85.9981, 19.0], [87.005997, 205.0], [89.021599, 202.0], [95.012299, 76.0], [96.959198, 116.0], [99.007797, 68.0], [101.023598, 381.0], [102.026703, 22.0], [103.015198, 17.0], [113.023399, 357.0], [114.027802, 19.0], [119.034103, 93.0], [124.0065, 32.0], [125.023804, 19.0], [127.050201, 34.0], [128.034698, 17.0], [131.034195, 206.0], [143.034103, 75.0], [152.995102, 31.0], [159.0289, 56.0], [161.044998, 317.0], [179.055405, 82.0], [187.820694, 15.0], [188.233902, 15.0], [221.066406, 461.0], [222.069397, 18.0], [383.120087, 198.0], [391.300995, 21.0], [393.317902, 23.0], [446.401611, 18.0], [455.315399, 59.0], [456.322296, 22.0], [496.270905, 22.0], [512.279114, 19.0], [514.284424, 231.0], [515.289185, 37.0], [616.224426, 78.0], [632.195984, 24.0], [747.744202, 18.0], [749.468811, 17.0], [1003.477905, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 453.0763 Da; putative annotation: N/A; putative formula: C16H23NO10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "628.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_100NEG:scan:4987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335853", "EXTRACTSCAN": "14314", "SCANS": "14314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3901310000-2b6a6e29c87e7bea2089"}, "peaks": [[50.9258, 21.0], [51.360001, 23.0], [57.071301, 20.0], [70.561302, 22.0], [70.911201, 24.0], [71.014, 90.0], [72.9935, 118.0], [78.754997, 23.0], [85.029999, 376.0], [89.024803, 58.0], [89.069504, 23.0], [95.014397, 142.0], [103.003899, 40.0], [113.0252, 999.0], [131.036194, 35.0], [133.014999, 103.0], [136.316101, 34.0], [173.473495, 66.0], [175.026093, 422.0], [180.452805, 25.0], [193.036804, 393.0], [206.945297, 28.0], [236.384094, 24.0], [248.116592, 38.0], [330.104095, 137.0], [334.062012, 31.0], [374.093903, 160.0], [408.082489, 781.0], [476.075806, 32.0], [486.406891, 27.0], [540.123718, 62.0], [565.982422, 24.0], [584.116821, 230.0], [585.918213, 24.0], [610.095581, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 332.103 Da; putative annotation: N/A; putative formula: C15H25O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098446_n:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335854", "EXTRACTSCAN": "14315", "SCANS": "14315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kga-9401000000-20108baa6715c2e243af"}, "peaks": [[54.132198, 216.0], [59.012299, 546.0], [71.012398, 517.0], [81.2248, 293.0], [89.022903, 999.0], [101.023598, 337.0], [151.056107, 324.0], [195.065506, 353.0], [197.047302, 311.0], [266.860504, 279.0], [356.010986, 374.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 378.1887 Da; putative annotation: Hexyl 6-O-pentopyranosylhexopyranoside; putative formula: C17H30O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335855", "EXTRACTSCAN": "14316", "SCANS": "14316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir3-9801300000-cf78db32e095f84d7e70"}, "peaks": [[50.962601, 53.0], [52.886299, 44.0], [53.335499, 61.0], [54.804501, 47.0], [57.5341, 58.0], [59.012501, 337.0], [61.9869, 218.0], [62.779301, 63.0], [71.012398, 716.0], [71.793602, 47.0], [73.027901, 292.0], [73.982903, 52.0], [75.033096, 59.0], [78.947601, 54.0], [83.012199, 124.0], [85.028099, 364.0], [89.022903, 202.0], [91.801903, 105.0], [96.968102, 62.0], [99.007202, 108.0], [101.0168, 105.0], [101.023003, 999.0], [102.207397, 76.0], [113.023003, 391.0], [121.737801, 79.0], [128.0336, 87.0], [135.043503, 76.0], [159.0289, 101.0], [161.023605, 205.0], [161.044403, 494.0], [179.034698, 139.0], [186.668396, 52.0], [213.124207, 80.0], [227.546204, 64.0], [300.624298, 60.0], [331.175415, 459.0], [400.437195, 72.0], [409.235596, 77.0], [485.856598, 63.0], [493.228607, 971.0], [503.190613, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000291 Glutamine (delta mass: 129.0432 Da; putative annotation: L-(+)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_61NEG:scan:549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335856", "EXTRACTSCAN": "14317", "SCANS": "14317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1910000000-4bc2bde62fa5629812e3"}, "peaks": [[65.330597, 60.0], [68.362801, 60.0], [71.780602, 59.0], [74.117401, 61.0], [75.250702, 63.0], [84.045799, 100.0], [96.835602, 63.0], [125.874001, 149.0], [127.052299, 442.0], [128.036301, 999.0], [145.062897, 967.0], [146.046997, 74.0], [152.961594, 55.0], [161.850998, 82.0], [175.018204, 53.0], [183.890594, 63.0], [194.094803, 180.0], [231.499695, 55.0], [238.085602, 179.0], [256.095886, 117.0], [274.10611, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 324.1058 Da; putative annotation: 4-O-.beta.-Galactopyranosyl-D-mannopyranose; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:12722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335857", "EXTRACTSCAN": "14318", "SCANS": "14318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dm-7903300000-e2e65fd316ccef35218a"}, "peaks": [[44.993801, 338.0], [46.652199, 387.0], [54.571098, 376.0], [59.013901, 920.0], [71.014297, 555.0], [89.0252, 887.0], [101.025398, 460.0], [102.734001, 372.0], [103.637802, 355.0], [105.544502, 377.0], [131.033798, 350.0], [149.046799, 595.0], [168.809494, 359.0], [171.159897, 338.0], [173.496994, 371.0], [191.056305, 401.0], [341.033508, 333.0], [341.112213, 999.0], [473.153687, 669.0], [473.306305, 694.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 144.0422 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:1105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335858", "EXTRACTSCAN": "14319", "SCANS": "14319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9100000000-250054cb146925ad9946"}, "peaks": [[50.139, 113.0], [52.369598, 133.0], [57.033001, 164.0], [59.012402, 700.0], [68.818901, 129.0], [68.874702, 131.0], [71.012398, 592.0], [72.991699, 215.0], [73.028, 374.0], [84.0252, 120.0], [85.028, 999.0], [87.007301, 449.0], [87.0438, 204.0], [89.023102, 346.0], [94.690903, 134.0], [95.012497, 198.0], [99.007202, 232.0], [113.022697, 560.0], [117.017601, 176.0], [143.034103, 310.0], [270.130615, 156.0], [317.310303, 146.0], [319.066711, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 178.0267 Da; putative annotation: Haematommic acid; putative formula: C9H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:3947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335859", "EXTRACTSCAN": "14320", "SCANS": "14320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gl-1910000000-dc68aeb9ec57dca12067"}, "peaks": [[56.3554, 22.0], [58.125801, 23.0], [58.5121, 20.0], [60.893398, 20.0], [75.171204, 22.0], [84.049896, 22.0], [85.028603, 29.0], [87.007698, 51.0], [93.0336, 225.0], [100.856003, 23.0], [109.028503, 103.0], [111.044098, 88.0], [114.363403, 21.0], [122.4757, 25.0], [123.044296, 52.0], [129.018906, 28.0], [133.028595, 854.0], [135.044296, 178.0], [137.0233, 25.0], [140.897903, 23.0], [149.023804, 36.0], [150.031097, 61.0], [151.038895, 45.0], [153.018402, 36.0], [155.034302, 42.0], [160.015594, 31.0], [161.023499, 63.0], [173.044907, 999.0], [177.0186, 525.0], [179.034195, 107.0], [191.055603, 471.0], [215.055695, 392.0], [216.410797, 91.0], [270.255005, 23.0], [303.503998, 62.0], [307.081512, 56.0], [318.009888, 22.0], [351.071686, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 782.4092 Da; putative annotation: N/A; putative formula: C54H58N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_20RF13453_NEG:scan:1312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335860", "EXTRACTSCAN": "14321", "SCANS": "14321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2a-1930100000-b4019bff11bfc0aaa1c1"}, "peaks": [[68.129898, 56.0], [71.012497, 54.0], [72.991699, 25.0], [73.027802, 41.0], [83.012299, 39.0], [85.028, 36.0], [87.007103, 18.0], [89.023003, 91.0], [101.023201, 999.0], [103.038696, 119.0], [113.022903, 64.0], [119.0336, 68.0], [125.023499, 19.0], [125.397903, 14.0], [127.038902, 25.0], [129.164093, 15.0], [131.033798, 64.0], [143.034103, 377.0], [145.049393, 49.0], [163.060303, 802.0], [205.071396, 220.0], [207.479294, 14.0], [229.071899, 17.0], [247.082199, 583.0], [265.093292, 92.0], [289.092194, 19.0], [307.104309, 85.0], [393.138214, 29.0], [453.109009, 17.0], [453.163086, 96.0], [471.171692, 344.0], [504.559601, 15.0], [522.689087, 16.0], [780.559326, 15.0], [899.46698, 261.0], [907.008179, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 128.0951 Da; putative annotation: N/A; putative formula: C6H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335861", "EXTRACTSCAN": "14322", "SCANS": "14322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-2586900000-6cd7261db5de4fe42742"}, "peaks": [[50.5462, 24.0], [51.25, 23.0], [53.835602, 22.0], [67.655098, 110.0], [67.658997, 61.0], [108.168999, 23.0], [123.879097, 23.0], [127.0867, 123.0], [128.070297, 30.0], [145.097, 224.0], [166.860596, 23.0], [171.077194, 118.0], [206.464493, 26.0], [282.089294, 113.0], [283.098602, 164.0], [297.08139, 42.0], [297.11319, 605.0], [297.147003, 32.0], [308.067413, 42.0], [311.571686, 25.0], [323.056885, 51.0], [323.092499, 634.0], [469.197906, 999.0], [511.691101, 25.0], [513.182678, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 620.3577 Da; putative annotation: N/A; putative formula: C36H60S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:1093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335862", "EXTRACTSCAN": "14323", "SCANS": "14323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-7900010600-ddd722a0e3484d04c029"}, "peaks": [[59.012402, 260.0], [61.807899, 67.0], [62.6301, 81.0], [63.577599, 64.0], [71.012604, 592.0], [73.028099, 104.0], [85.028, 116.0], [87.0075, 98.0], [89.0233, 381.0], [94.9058, 67.0], [99.007301, 92.0], [101.0233, 662.0], [113.023697, 361.0], [119.033699, 290.0], [121.537003, 62.0], [137.707306, 70.0], [143.033798, 145.0], [147.095505, 66.0], [151.289001, 68.0], [161.044601, 302.0], [179.055801, 111.0], [199.382004, 73.0], [288.055786, 71.0], [335.101105, 59.0], [383.252686, 86.0], [467.797791, 68.0], [573.345581, 348.0], [642.939392, 65.0], [730.777283, 72.0], [735.397095, 394.0], [753.40979, 999.0], [799.405884, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoethyl phthalate (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:3699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335863", "EXTRACTSCAN": "14324", "SCANS": "14324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3960000000-fb1a6e3ed32e19104ce1"}, "peaks": [[52.804401, 59.0], [62.408501, 68.0], [70.987503, 161.0], [82.880096, 67.0], [83.012604, 109.0], [85.975601, 66.0], [93.033203, 254.0], [95.012398, 88.0], [97.065002, 75.0], [105.033203, 145.0], [107.048798, 99.0], [121.027496, 169.0], [123.007401, 79.0], [123.887398, 75.0], [133.028397, 101.0], [137.022598, 188.0], [149.024307, 70.0], [149.059204, 152.0], [161.023102, 177.0], [165.017807, 284.0], [175.074997, 84.0], [179.033295, 103.0], [193.0495, 894.0], [193.085297, 104.0], [193.121201, 105.0], [230.617294, 69.0], [237.040298, 999.0], [237.076599, 316.0], [237.113403, 310.0], [237.149597, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 199.0844 Da; putative annotation: N/A; putative formula: C9H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_08-03:scan:1164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335864", "EXTRACTSCAN": "14325", "SCANS": "14325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-1961000000-5a36fba95a5266334791"}, "peaks": [[59.013, 77.0], [72.0448, 46.0], [84.008598, 26.0], [86.060699, 122.0], [94.065903, 12.0], [108.081703, 21.0], [120.081802, 43.0], [122.097504, 28.0], [124.076797, 22.0], [126.0924, 17.0], [134.061096, 79.0], [134.097595, 28.0], [136.076797, 12.0], [152.071899, 10.0], [154.087402, 199.0], [166.087296, 999.0], [178.0504, 13.0], [202.160202, 12.0], [209.118698, 10.0], [216.175797, 16.0], [241.123703, 16.0], [242.155304, 12.0], [245.166107, 244.0], [246.169403, 38.0], [259.181702, 587.0], [271.145386, 15.0], [285.113586, 12.0], [289.155914, 19.0], [303.172211, 13.0], [319.191986, 66.0], [320.195404, 11.0], [321.182404, 162.0], [365.171204, 16.0], [365.197205, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 628.4511 Da; putative annotation: N/A; putative formula: C43H56N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335865", "EXTRACTSCAN": "14326", "SCANS": "14326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-4649400260-2779c0e6e86aa165da90"}, "peaks": [[71.012497, 188.0], [78.957703, 117.0], [84.989197, 107.0], [89.023003, 437.0], [97.7192, 89.0], [101.023102, 95.0], [113.023399, 139.0], [119.033699, 168.0], [131.033707, 29.0], [141.016296, 38.0], [143.034195, 75.0], [152.994507, 244.0], [161.044998, 117.0], [179.056, 369.0], [180.058899, 35.0], [213.084305, 27.0], [221.154404, 33.0], [241.011505, 126.0], [255.232193, 33.0], [279.234711, 27.0], [281.248505, 301.0], [282.250793, 70.0], [283.265808, 291.0], [284.267487, 90.0], [303.23291, 133.0], [304.236694, 70.0], [325.184387, 171.0], [327.233307, 159.0], [328.237, 37.0], [341.108704, 999.0], [342.112091, 248.0], [343.113312, 42.0], [417.240906, 37.0], [419.257294, 353.0], [420.260803, 212.0], [421.263214, 43.0], [437.266602, 105.0], [438.270111, 32.0], [463.229187, 67.0], [583.317017, 29.0], [655.427124, 41.0], [747.497803, 181.0], [748.498291, 234.0], [749.509277, 110.0], [834.526672, 63.0], [835.533691, 82.0], [836.542297, 39.0], [886.550476, 229.0], [887.554504, 941.0], [969.612305, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 676.2084 Da; putative annotation: N/A; putative formula: C27H40N4O12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335866", "EXTRACTSCAN": "14327", "SCANS": "14327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-5900100020-2a89eb9c9a60a1a862cd"}, "peaks": [[59.012798, 240.0], [60.069302, 148.0], [71.012703, 278.0], [73.028198, 243.0], [75.007698, 500.0], [85.028297, 257.0], [89.023201, 362.0], [99.508202, 157.0], [101.023102, 448.0], [112.082497, 141.0], [113.0233, 326.0], [116.070503, 645.0], [117.018303, 670.0], [118.834099, 145.0], [128.033905, 390.0], [131.033905, 224.0], [179.056107, 145.0], [188.093201, 380.0], [215.323898, 157.0], [226.670105, 141.0], [437.739288, 153.0], [437.905792, 153.0], [441.125793, 154.0], [588.898804, 160.0], [825.25592, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 195.0399 Da; putative annotation: N/A; putative formula: C7HN9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335867", "EXTRACTSCAN": "14328", "SCANS": "14328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6954000000-4c846319cb6ddb8e3565"}, "peaks": [[55.020199, 251.0], [59.0126, 148.0], [71.014603, 265.0], [72.992996, 248.0], [73.031403, 227.0], [85.029602, 267.0], [95.012199, 141.0], [103.002998, 147.0], [111.009201, 204.0], [113.0243, 308.0], [128.038101, 164.0], [129.0177, 411.0], [131.033005, 332.0], [157.014297, 121.0], [180.075607, 130.0], [183.121506, 131.0], [193.032806, 369.0], [202.123901, 343.0], [235.047607, 555.0], [235.057098, 148.0], [267.110596, 316.0], [309.049805, 170.0], [388.182587, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 397.32 Da; putative annotation: N/A; putative formula: C24H47NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F8:scan:1651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335868", "EXTRACTSCAN": "14329", "SCANS": "14329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9705000000-2ceed5df6c6304165e9c"}, "peaks": [[51.489799, 127.0], [59.013302, 999.0], [71.013298, 338.0], [89.0242, 901.0], [101.0243, 344.0], [113.0243, 523.0], [119.035301, 285.0], [122.567497, 154.0], [127.567101, 148.0], [178.797607, 178.0], [180.685394, 182.0], [187.096603, 176.0], [281.285889, 221.0], [321.151886, 198.0], [352.3237, 779.0], [396.313812, 344.0], [541.009277, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 326.0854 Da; putative annotation: N/A; putative formula: C14H19N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335869", "EXTRACTSCAN": "14330", "SCANS": "14330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9421100000-0c9010628b69c52831be"}, "peaks": [[59.012798, 341.0], [60.536701, 54.0], [61.191299, 69.0], [69.231903, 49.0], [70.591103, 62.0], [71.012802, 114.0], [72.991699, 55.0], [76.724098, 57.0], [85.028099, 126.0], [87.007599, 66.0], [89.0233, 999.0], [92.314796, 52.0], [95.264702, 55.0], [96.958702, 95.0], [97.028198, 75.0], [101.023201, 201.0], [102.830101, 52.0], [113.023399, 99.0], [114.825104, 54.0], [119.033501, 115.0], [128.034103, 179.0], [129.018402, 127.0], [129.1521, 50.0], [131.033798, 66.0], [161.044601, 134.0], [177.038696, 76.0], [236.690994, 55.0], [237.061005, 396.0], [241.994095, 75.0], [253.092499, 163.0], [255.963806, 55.0], [317.147308, 354.0], [325.087097, 67.0], [415.054596, 168.0], [415.133789, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 190.0851 Da; putative annotation: N/A; putative formula: C9H18S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335870", "EXTRACTSCAN": "14331", "SCANS": "14331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9622000000-8aa1e8a9940f66996fcb"}, "peaks": [[54.326099, 89.0], [59.012798, 999.0], [61.987499, 249.0], [64.7696, 87.0], [71.012901, 455.0], [73.028603, 93.0], [75.007896, 286.0], [81.422897, 82.0], [81.9058, 87.0], [85.028503, 234.0], [85.406502, 72.0], [87.007698, 119.0], [89.023598, 509.0], [101.023399, 863.0], [101.940002, 92.0], [111.008003, 114.0], [113.023804, 382.0], [114.821999, 112.0], [119.034103, 198.0], [128.034698, 228.0], [131.034103, 132.0], [143.033493, 87.0], [161.0448, 149.0], [203.067001, 84.0], [207.087204, 689.0], [220.598694, 222.0], [314.661407, 85.0], [344.148712, 74.0], [369.103699, 354.0], [369.144989, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 958.3969 Da; putative annotation: N/A; putative formula: C49H62N6O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1705.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8497:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335871", "EXTRACTSCAN": "14332", "SCANS": "14332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1943214680-76c2ce08c49f19e0b8f8"}, "peaks": [[89.024597, 58.0], [99.046303, 237.0], [101.023903, 189.0], [113.025597, 192.0], [119.035797, 65.0], [125.025002, 98.0], [131.034195, 164.0], [141.054901, 72.0], [143.034302, 117.0], [149.044098, 24.0], [153.055298, 22.0], [161.045395, 260.0], [179.055405, 255.0], [181.047501, 21.0], [201.082504, 37.0], [203.054504, 98.0], [221.068298, 305.0], [225.077896, 21.0], [243.047607, 22.0], [245.0616, 49.0], [261.096985, 26.0], [263.076691, 122.0], [303.107391, 124.0], [305.090698, 47.0], [323.099915, 225.0], [324.099213, 25.0], [341.108398, 168.0], [405.140686, 34.0], [449.125793, 27.0], [467.142212, 128.0], [485.1521, 222.0], [486.158386, 23.0], [503.157715, 47.0], [567.195496, 53.0], [585.205505, 91.0], [586.205505, 23.0], [589.175598, 35.0], [629.189392, 333.0], [630.210327, 76.0], [647.205017, 207.0], [648.213684, 44.0], [665.217773, 48.0], [667.240112, 37.0], [729.246704, 714.0], [730.254822, 181.0], [731.259827, 26.0], [747.254028, 129.0], [829.299316, 999.0], [830.307922, 291.0], [831.307373, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Histamine (delta mass: 173.0326 Da; putative annotation: N/A; putative formula: C6H7NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:8659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335872", "EXTRACTSCAN": "14333", "SCANS": "14333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx0-7900000000-c98c71f63e7ac4364cec"}, "peaks": [[67.029404, 125.0], [67.029701, 206.0], [67.0299, 240.0], [67.030197, 170.0], [80.037598, 97.0], [80.037903, 137.0], [80.0382, 119.0], [81.0448, 222.0], [81.045197, 533.0], [81.045502, 872.0], [81.045898, 999.0], [81.046204, 701.0], [81.0466, 375.0], [81.046898, 107.0], [82.029701, 113.0], [82.029999, 107.0], [93.044899, 257.0], [93.045303, 470.0], [93.0457, 660.0], [93.046204, 568.0], [93.0466, 343.0], [93.046997, 134.0], [101.071098, 103.0], [101.071602, 174.0], [101.072098, 219.0], [101.072502, 165.0], [101.072998, 93.0], [110.070702, 157.0], [110.071297, 441.0], [110.0718, 746.0], [110.072403, 938.0], [110.072899, 709.0], [110.073502, 407.0], [110.073997, 128.0], [127.050301, 181.0], [127.050903, 283.0], [127.051598, 291.0], [127.052299, 189.0], [128.035202, 114.0], [128.035904, 100.0], [137.035507, 120.0], [137.036301, 94.0], [154.059799, 177.0], [154.060699, 450.0], [154.0616, 745.0], [154.0625, 883.0], [154.0634, 636.0], [154.064301, 350.0], [154.065201, 107.0], [221.104507, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 247.0517 Da; putative annotation: N/A; putative formula: C9H13NO5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335873", "EXTRACTSCAN": "14334", "SCANS": "14334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-bc2e4d71c6909c80adda"}, "peaks": [[52.898499, 24.0], [59.013901, 94.0], [64.364998, 28.0], [66.703697, 26.0], [71.013901, 301.0], [73.029297, 42.0], [73.7724, 29.0], [74.479897, 22.0], [81.013298, 27.0], [85.029701, 70.0], [87.008904, 28.0], [89.024597, 70.0], [101.024597, 175.0], [113.024597, 87.0], [114.056198, 999.0], [128.367004, 28.0], [131.035004, 208.0], [133.799606, 25.0], [149.0448, 28.0], [183.634201, 23.0], [203.043304, 53.0], [216.597198, 45.0], [221.046295, 71.0], [221.1026, 30.0], [278.415009, 23.0], [279.76059, 28.0], [290.390808, 27.0], [304.826202, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 564.098 Da; putative annotation: N/A; putative formula: C24H27N2O8P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335874", "EXTRACTSCAN": "14335", "SCANS": "14335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9701010000-c495d3cb56f33f9c3292"}, "peaks": [[50.904202, 26.0], [55.018799, 46.0], [56.368698, 20.0], [57.034599, 94.0], [58.006001, 34.0], [59.013901, 391.0], [69.034599, 77.0], [69.921402, 23.0], [71.009499, 38.0], [71.013901, 817.0], [72.053802, 21.0], [72.993202, 60.0], [73.029701, 177.0], [78.959198, 53.0], [83.014, 117.0], [85.029701, 431.0], [87.008904, 62.0], [88.283897, 21.0], [89.024597, 254.0], [95.014, 174.0], [97.029701, 198.0], [99.0093, 25.0], [101.024597, 404.0], [111.854599, 20.0], [113.024498, 707.0], [115.040199, 23.0], [119.035301, 81.0], [125.024803, 23.0], [130.816803, 21.0], [143.035294, 119.0], [156.946106, 27.0], [161.030304, 29.0], [161.0457, 999.0], [174.951004, 28.0], [179.050705, 299.0], [221.046295, 80.0], [281.0466, 31.0], [341.062286, 84.0], [372.841797, 29.0], [383.066589, 320.0], [400.34729, 25.0], [425.071289, 272.0], [443.080688, 38.0], [545.093872, 374.0], [587.101807, 62.0], [674.250671, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 390.1165 Da; putative annotation: N/A; putative formula: C19H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A12_swab_blank_pencil_Peach1:scan:938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335875", "EXTRACTSCAN": "14336", "SCANS": "14336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-5d9e007258ed92e59bd4"}, "peaks": [[57.033798, 15.0], [59.012798, 38.0], [71.0131, 57.0], [85.028801, 17.0], [97.065697, 52.0], [99.0084, 117.0], [100.0121, 21.0], [101.0243, 26.0], [109.029404, 11.0], [113.024597, 24.0], [121.029404, 45.0], [123.008202, 24.0], [125.097099, 24.0], [137.024902, 54.0], [137.096497, 253.0], [138.031998, 23.0], [139.039993, 13.0], [141.055496, 26.0], [153.055695, 73.0], [165.0186, 270.0], [166.998703, 18.0], [168.043503, 13.0], [180.043396, 412.0], [181.013702, 44.0], [181.048996, 13.0], [181.086304, 45.0], [182.021103, 78.0], [183.029495, 34.0], [183.066193, 21.0], [187.098099, 23.0], [195.065506, 999.0], [196.038101, 17.0], [197.044403, 261.0], [199.061493, 13.0], [199.098602, 85.0], [211.059799, 11.0], [243.087601, 28.0], [326.067688, 37.0], [341.087494, 476.0], [585.177612, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 252.1383 Da; putative annotation: N/A; putative formula: C15H16N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:pool_neg:scan:1405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335876", "EXTRACTSCAN": "14337", "SCANS": "14337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9152000000-2b5a7e979b63f0ffb180"}, "peaks": [[59.0131, 999.0], [71.013298, 169.0], [73.028999, 195.0], [78.264801, 104.0], [78.269203, 111.0], [81.721497, 69.0], [85.028999, 111.0], [89.024399, 102.0], [99.045303, 102.0], [101.0243, 188.0], [163.0616, 89.0], [165.128906, 78.0], [177.844696, 70.0], [207.138596, 161.0], [209.118805, 319.0], [251.128098, 65.0], [269.138794, 560.0], [313.035706, 117.0], [313.075104, 368.0], [349.64621, 64.0], [522.59729, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:11134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335877", "EXTRACTSCAN": "14338", "SCANS": "14338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fz0-9810100000-d9e0ae1f01041eb1c076"}, "peaks": [[51.3498, 120.0], [53.113201, 123.0], [53.3437, 117.0], [57.080101, 113.0], [59.0131, 449.0], [59.971802, 121.0], [62.122299, 108.0], [62.16, 104.0], [66.583801, 132.0], [69.127502, 118.0], [71.013199, 581.0], [72.753899, 123.0], [79.820099, 124.0], [80.150497, 118.0], [85.028999, 143.0], [89.024101, 999.0], [90.099098, 136.0], [90.289803, 128.0], [91.480698, 134.0], [97.979103, 126.0], [98.211403, 134.0], [101.024101, 538.0], [103.112503, 158.0], [105.186401, 153.0], [109.213997, 128.0], [113.0242, 137.0], [117.637299, 132.0], [119.035004, 250.0], [131.035004, 530.0], [147.985107, 164.0], [149.045593, 360.0], [149.618103, 123.0], [159.5448, 140.0], [163.039505, 182.0], [165.557693, 138.0], [169.014297, 312.0], [170.914703, 149.0], [183.3759, 172.0], [185.614807, 131.0], [191.056595, 315.0], [243.793503, 158.0], [269.247498, 163.0], [273.265503, 150.0], [290.375885, 156.0], [291.859497, 164.0], [312.333191, 166.0], [322.300903, 150.0], [485.302307, 168.0], [493.101288, 170.0], [494.817108, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 190.0475 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:8799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335878", "EXTRACTSCAN": "14339", "SCANS": "14339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adl-5869100000-4d0d03761d8e816675e3"}, "peaks": [[54.827202, 163.0], [54.918201, 165.0], [58.119499, 167.0], [74.360703, 217.0], [79.208801, 176.0], [83.049797, 368.0], [85.758904, 180.0], [100.110298, 176.0], [114.112999, 226.0], [115.668503, 233.0], [121.029404, 397.0], [169.014297, 441.0], [185.575394, 213.0], [189.091797, 329.0], [199.445801, 207.0], [205.086899, 999.0], [230.412201, 208.0], [291.102386, 677.0], [300.997406, 272.0], [309.112793, 264.0], [311.128815, 243.0], [318.164398, 206.0], [323.58429, 243.0], [327.124207, 857.0], [340.1362, 202.0], [372.078094, 203.0], [420.650787, 284.0], [437.003998, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 8.021 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No5_EtOAc_71_1_746_sub:scan:3672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335879", "EXTRACTSCAN": "14340", "SCANS": "14340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0916000000-e0abab4ab7fd7a1930e5"}, "peaks": [[61.3269, 105.0], [79.956703, 77.0], [108.408699, 88.0], [119.047501, 182.0], [183.014603, 922.0], [183.085098, 66.0], [183.123795, 68.0], [184.025101, 88.0], [185.064301, 66.0], [197.032394, 242.0], [197.0513, 220.0], [197.094696, 79.0], [198.066605, 75.0], [219.384003, 73.0], [225.069901, 77.0], [241.498795, 103.0], [277.180603, 71.0], [281.185211, 94.0], [306.898285, 75.0], [324.197601, 105.0], [325.187714, 999.0], [325.25531, 105.0], [325.294403, 77.0], [326.18811, 83.0], [327.201904, 94.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 422.2876 Da; putative annotation: N/A; putative formula: C21H42O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B11_278:scan:2179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335880", "EXTRACTSCAN": "14341", "SCANS": "14341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9510040000-eea6b67272d52b819f9a"}, "peaks": [[50.8297, 92.0], [59.012901, 317.0], [61.411201, 98.0], [67.624199, 120.0], [71.013199, 343.0], [71.128403, 103.0], [72.827797, 107.0], [73.028999, 179.0], [76.8629, 103.0], [83.013496, 124.0], [84.134598, 103.0], [85.029099, 141.0], [85.362801, 93.0], [89.316002, 109.0], [95.736801, 106.0], [96.015503, 115.0], [98.517403, 108.0], [101.024399, 506.0], [113.024399, 262.0], [122.969498, 146.0], [144.757401, 122.0], [161.045898, 202.0], [191.423996, 153.0], [191.729996, 111.0], [214.582397, 107.0], [221.067001, 129.0], [280.07251, 141.0], [375.276001, 123.0], [431.303101, 119.0], [501.251709, 133.0], [537.326904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-HYDROXYPHENYL ACETIC ACID (delta mass: 340.1991 Da; putative annotation: N/A; putative formula: C22H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_50:scan:44649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335881", "EXTRACTSCAN": "14342", "SCANS": "14342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0000900000-48aed9fcba9121155941"}, "peaks": [[339.196899, 403.0], [359.247986, 675.0], [373.227814, 267.0], [395.237793, 342.0], [401.191895, 427.0], [401.252411, 413.0], [401.293793, 47.0], [401.561188, 380.0], [403.243988, 619.0], [403.250397, 478.0], [403.719513, 446.0], [417.219208, 314.0], [417.228912, 413.0], [417.238586, 441.0], [419.233704, 338.0], [419.236908, 469.0], [419.236908, 624.0], [419.240204, 582.0], [445.202911, 399.0], [445.219696, 431.0], [445.222992, 310.0], [445.239807, 310.0], [445.239807, 394.0], [445.249786, 159.0], [445.249786, 347.0], [446.242706, 361.0], [446.256195, 422.0], [446.50119, 150.0], [447.233398, 342.0], [447.233398, 403.0], [447.233398, 488.0], [447.236694, 563.0], [447.236694, 643.0], [447.240112, 300.0], [447.250214, 943.0], [447.334198, 413.0], [448.356293, 136.0], [449.194397, 403.0], [451.102295, 94.0], [463.243195, 385.0], [491.232513, 310.0], [491.235992, 216.0], [491.239502, 446.0], [491.239502, 999.0], [491.246613, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 127.9238 Da; putative annotation: N/A; putative formula: O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.949000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:3777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335882", "EXTRACTSCAN": "14343", "SCANS": "14343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3941000000-e12ed986efddb4b686b3"}, "peaks": [[59.012402, 352.0], [64.951103, 91.0], [71.012299, 121.0], [75.007103, 97.0], [78.957802, 47.0], [85.027802, 347.0], [87.007103, 87.0], [89.023003, 51.0], [95.0121, 114.0], [99.007202, 181.0], [103.002098, 94.0], [103.918297, 85.0], [104.926003, 43.0], [110.023201, 55.0], [111.018097, 73.0], [113.022697, 999.0], [116.926697, 164.0], [117.0177, 90.0], [124.0056, 46.0], [127.0383, 459.0], [128.034302, 55.0], [129.017807, 67.0], [135.029602, 256.0], [138.908798, 64.0], [145.096207, 110.0], [156.919296, 55.0], [164.070404, 47.0], [164.929794, 45.0], [174.952896, 49.0], [175.023193, 216.0], [179.917099, 66.0], [187.106796, 209.0], [198.9375, 368.0], [206.010498, 51.0], [214.968796, 85.0], [216.948807, 71.0], [220.911896, 156.0], [220.994202, 122.0], [230.963196, 53.0], [243.060593, 100.0], [243.097, 133.0], [243.876999, 120.0], [258.960205, 164.0], [261.888611, 257.0], [267.071411, 561.0], [267.098206, 151.0], [303.070312, 317.0], [303.117706, 257.0], [303.191711, 50.0], [303.229706, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 179.9489 Da; putative annotation: N/A; putative formula: C2H2N2O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:6061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335883", "EXTRACTSCAN": "14344", "SCANS": "14344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-9523000000-b4834e5eda1f0f83206c"}, "peaks": [[53.881401, 102.0], [57.0327, 113.0], [59.012501, 812.0], [71.012497, 315.0], [71.870598, 110.0], [72.897301, 130.0], [72.991501, 141.0], [75.007301, 294.0], [78.957703, 286.0], [85.028, 805.0], [89.0233, 147.0], [95.012299, 215.0], [95.5756, 146.0], [99.007202, 314.0], [113.022697, 999.0], [114.054398, 347.0], [117.017303, 172.0], [118.902397, 266.0], [120.010399, 136.0], [129.018097, 129.0], [175.022995, 209.0], [191.031204, 132.0], [215.648804, 119.0], [218.505707, 116.0], [229.1008, 142.0], [262.013702, 122.0], [265.7547, 108.0], [268.079987, 147.0], [273.031403, 139.0], [273.091095, 172.0], [273.666687, 114.0], [295.073212, 127.0], [354.953888, 838.0], [355.102814, 533.0], [355.186188, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 236.1048 Da; putative annotation: N/A; putative formula: C13H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335884", "EXTRACTSCAN": "14345", "SCANS": "14345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-7910000000-b70b624feb41dddad175"}, "peaks": [[57.033501, 399.0], [59.012699, 596.0], [69.0336, 303.0], [71.012802, 306.0], [72.992104, 976.0], [73.028503, 925.0], [75.007698, 293.0], [83.012802, 313.0], [83.049301, 231.0], [85.028702, 420.0], [87.007797, 788.0], [87.043999, 392.0], [95.049202, 315.0], [97.028503, 522.0], [99.007698, 300.0], [99.044296, 319.0], [101.023598, 390.0], [109.028397, 275.0], [111.007896, 281.0], [111.043999, 347.0], [113.023598, 446.0], [115.039101, 448.0], [121.065102, 294.0], [123.044403, 374.0], [125.0233, 358.0], [125.059898, 377.0], [127.0392, 320.0], [133.065399, 240.0], [135.044098, 308.0], [135.080597, 242.0], [137.059998, 333.0], [139.0392, 276.0], [141.055099, 298.0], [149.059906, 400.0], [151.039001, 300.0], [153.055206, 331.0], [161.060303, 361.0], [163.076096, 457.0], [169.050705, 233.0], [175.075607, 291.0], [179.071106, 290.0], [189.091293, 306.0], [191.071106, 243.0], [193.086304, 250.0], [217.087601, 293.0], [219.309097, 487.0], [219.335602, 348.0], [235.097702, 274.0], [393.160889, 234.0], [429.1315, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 162.0893 Da; putative annotation: N/A; putative formula: C7H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335885", "EXTRACTSCAN": "14346", "SCANS": "14346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-5900000000-ac0128a66547b5fbed0e"}, "peaks": [[51.319599, 23.0], [54.307999, 20.0], [57.033699, 177.0], [57.0359, 23.0], [57.161098, 26.0], [59.013, 245.0], [61.0714, 23.0], [64.385498, 21.0], [66.036102, 21.0], [67.018204, 64.0], [71.013, 136.0], [72.078697, 24.0], [72.9879, 25.0], [75.008102, 110.0], [79.7052, 24.0], [83.013298, 53.0], [85.029099, 126.0], [89.024002, 43.0], [92.311096, 26.0], [96.146599, 27.0], [96.9925, 25.0], [97.029297, 51.0], [99.008598, 115.0], [100.865799, 25.0], [101.024498, 49.0], [111.008499, 51.0], [114.935997, 39.0], [116.9347, 45.0], [125.025101, 38.0], [129.019302, 844.0], [147.029694, 999.0], [151.0401, 38.0], [175.040604, 28.0], [193.0504, 35.0], [207.030502, 35.0], [237.040695, 81.0], [327.071014, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 44.0621 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335886", "EXTRACTSCAN": "14347", "SCANS": "14347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-1930000000-c8433de8092d670e405b"}, "peaks": [[80.963699, 94.0], [81.032898, 23.0], [83.048798, 111.0], [88.002602, 25.0], [94.028198, 24.0], [95.023697, 20.0], [95.048599, 21.0], [97.064499, 60.0], [99.043701, 30.0], [107.048599, 28.0], [109.028297, 38.0], [109.039299, 29.0], [109.064201, 23.0], [111.043701, 33.0], [113.059402, 55.0], [119.049004, 65.0], [121.028099, 39.0], [121.064301, 20.0], [122.036003, 90.0], [123.0439, 48.0], [124.039101, 42.0], [125.022903, 22.0], [125.042198, 41.0], [133.028, 23.0], [135.043793, 147.0], [135.080093, 51.0], [136.015503, 44.0], [137.059494, 999.0], [137.077103, 25.0], [137.095306, 22.0], [145.028, 36.0], [147.080093, 83.0], [149.023102, 20.0], [151.038498, 20.0], [157.049805, 59.0], [161.023193, 182.0], [163.039001, 448.0], [163.111298, 29.0], [165.091003, 47.0], [178.026001, 24.0], [181.0495, 166.0], [181.097504, 24.0], [181.121994, 32.0], [206.996201, 47.0], [207.0289, 71.0], [208.975906, 52.0], [225.007202, 168.0], [225.039993, 91.0], [225.076096, 37.0], [225.112396, 652.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 32.0255 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335887", "EXTRACTSCAN": "14348", "SCANS": "14348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400000000-104cbd3f4d3347c6b5c7"}, "peaks": [[71.012398, 999.0], [72.991699, 14.0], [73.028, 181.0], [85.027901, 34.0], [87.007301, 32.0], [87.043503, 13.0], [89.022903, 21.0], [91.028702, 13.0], [97.028, 47.0], [99.043701, 152.0], [106.039703, 17.0], [115.002296, 107.0], [115.038597, 47.0], [118.039803, 11.0], [121.039299, 14.0], [129.090805, 17.0], [131.033905, 12.0], [131.089401, 10.0], [133.013107, 17.0], [133.039307, 10.0], [134.034607, 21.0], [143.033707, 318.0], [148.050201, 36.0], [157.050095, 13.0], [175.060303, 54.0], [175.095505, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:3624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335888", "EXTRACTSCAN": "14349", "SCANS": "14349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0910000000-fd9870adf48a22034d9d"}, "peaks": [[81.032997, 20.0], [88.058296, 15.0], [88.893303, 14.0], [93.033203, 25.0], [95.012497, 22.0], [95.049004, 16.0], [96.958603, 130.0], [105.736504, 15.0], [107.048203, 18.0], [107.416603, 16.0], [108.020203, 489.0], [109.028198, 73.0], [121.028099, 150.0], [123.007401, 30.0], [123.0438, 212.0], [123.0802, 28.0], [124.015099, 158.0], [131.033798, 97.0], [137.023102, 186.0], [137.417007, 14.0], [139.038406, 137.0], [146.987503, 16.0], [149.022995, 34.0], [149.730896, 12.0], [152.0103, 999.0], [165.018402, 69.0], [167.033905, 267.0], [167.059601, 36.0], [167.082108, 30.0], [170.986298, 23.0], [181.173599, 14.0], [196.001205, 76.0], [210.991104, 82.0], [211.024307, 408.0], [211.042999, 49.0], [211.060394, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 27.0211 Da; putative annotation: N/A; putative formula: HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:2583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335889", "EXTRACTSCAN": "14350", "SCANS": "14350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-4900000000-c0bac0cdbf71b38a1451"}, "peaks": [[77.956596, 92.0], [81.044296, 302.0], [82.028297, 335.0], [82.039299, 104.0], [86.023003, 109.0], [90.008598, 92.0], [90.440804, 73.0], [91.028702, 999.0], [94.028503, 174.0], [95.023399, 198.0], [96.007698, 178.0], [97.0392, 90.0], [98.034103, 93.0], [105.044098, 105.0], [107.023102, 120.0], [108.044403, 109.0], [109.039398, 254.0], [110.0233, 212.0], [110.034599, 111.0], [120.044296, 174.0], [121.039101, 247.0], [123.044098, 365.0], [123.055099, 877.0], [124.040001, 194.0], [124.0495, 150.0], [125.034401, 128.0], [127.049896, 95.0], [135.018997, 118.0], [137.034698, 198.0], [140.024399, 309.0], [154.026901, 207.0], [158.845703, 124.0], [167.034698, 611.0], [176.045593, 108.0], [194.045593, 199.0], [194.080704, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rebaudioside B (delta mass: 162.0581 Da; putative annotation: N/A; putative formula: C12H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:3995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335890", "EXTRACTSCAN": "14351", "SCANS": "14351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1001102090-f9a980efc6e6e27cd53e"}, "peaks": [[71.013901, 35.0], [85.029602, 18.0], [89.024597, 23.0], [89.264801, 49.0], [89.268303, 11.0], [101.024498, 35.0], [113.024498, 34.0], [119.035103, 11.0], [143.035095, 11.0], [200.841797, 12.0], [317.212708, 208.0], [413.233887, 68.0], [443.244385, 14.0], [461.254913, 19.0], [479.265411, 70.0], [623.31012, 25.0], [641.320312, 199.0], [803.375488, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 660.352 Da; putative annotation: N/A; putative formula: C37H56O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335891", "EXTRACTSCAN": "14352", "SCANS": "14352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9602000010-4325b642722e19d98373"}, "peaks": [[62.1698, 141.0], [64.732697, 145.0], [69.976997, 115.0], [70.2892, 110.0], [70.436501, 128.0], [71.012901, 756.0], [72.992104, 392.0], [73.028603, 114.0], [73.4515, 151.0], [75.007698, 356.0], [75.081001, 107.0], [80.133102, 107.0], [85.028503, 558.0], [88.0336, 111.0], [89.023598, 192.0], [92.537598, 124.0], [95.012802, 175.0], [99.007797, 230.0], [101.023598, 177.0], [103.002701, 225.0], [110.357697, 122.0], [112.984703, 241.0], [113.023499, 999.0], [114.514999, 126.0], [142.195908, 129.0], [157.013596, 119.0], [163.712097, 112.0], [175.024002, 150.0], [193.0354, 552.0], [196.859497, 117.0], [239.138702, 129.0], [240.394196, 131.0], [240.8284, 126.0], [303.506592, 511.0], [351.057495, 438.0], [583.007385, 130.0], [643.325623, 161.0], [693.512024, 124.0], [800.541626, 160.0], [801.544128, 154.0], [846.548523, 118.0], [850.475098, 132.0], [853.385193, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [M+Oac]- Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 45.7612 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "692.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_3:scan:7327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335892", "EXTRACTSCAN": "14353", "SCANS": "14353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0000009000-f623d7f8209eaca4e856"}, "peaks": [[237.222504, 17.0], [263.238098, 25.0], [364.35849, 22.0], [365.342712, 17.0], [390.374603, 59.0], [406.368988, 16.0], [598.593384, 11.0], [614.588074, 20.0], [616.603577, 41.0], [646.614014, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 1.9956 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_B4_523:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335893", "EXTRACTSCAN": "14354", "SCANS": "14354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-54ae6530d8a442fe4eca"}, "peaks": [[56.710701, 23.0], [59.013, 119.0], [68.995102, 283.0], [71.013199, 85.0], [73.028801, 61.0], [75.534599, 26.0], [76.208702, 24.0], [78.965302, 44.0], [89.023804, 26.0], [91.039902, 39.0], [96.976196, 28.0], [98.971802, 405.0], [100.244499, 23.0], [100.967796, 74.0], [101.001701, 31.0], [101.0243, 391.0], [101.922997, 27.0], [103.193497, 25.0], [109.417397, 25.0], [112.985603, 485.0], [113.024101, 62.0], [117.345398, 27.0], [122.968903, 24.0], [128.049301, 25.0], [131.035095, 116.0], [143.035004, 34.0], [146.868698, 101.0], [148.225494, 25.0], [148.865494, 37.0], [151.388504, 26.0], [161.046204, 49.0], [162.931396, 36.0], [163.047501, 34.0], [163.061295, 999.0], [182.860703, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 333.9834 Da; putative annotation: N/A; putative formula: C12H6N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:1299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335894", "EXTRACTSCAN": "14355", "SCANS": "14355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-6982000000-99aa28c2cd475e8392b3"}, "peaks": [[56.749901, 16.0], [59.0135, 183.0], [59.921398, 19.0], [64.269203, 21.0], [66.872803, 18.0], [71.013603, 152.0], [73.029404, 142.0], [81.008301, 18.0], [83.013702, 38.0], [85.029099, 26.0], [86.348099, 20.0], [87.008499, 60.0], [89.0243, 209.0], [90.150703, 20.0], [92.064301, 40.0], [97.029404, 144.0], [101.0242, 568.0], [101.030602, 36.0], [103.040398, 30.0], [111.008797, 48.0], [113.024399, 59.0], [115.040001, 54.0], [119.034698, 140.0], [125.024002, 24.0], [143.034897, 84.0], [145.050507, 34.0], [161.045197, 177.0], [163.060806, 255.0], [191.019699, 103.0], [200.335999, 19.0], [205.071503, 999.0], [205.090393, 39.0], [211.001007, 207.0], [213.360397, 20.0], [235.346298, 23.0], [247.081894, 158.0], [265.09491, 25.0], [287.343994, 22.0], [323.03009, 165.0], [325.1138, 43.0], [367.124786, 183.0], [409.134186, 107.0], [437.1297, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of o_hydroxy_hippuric_acid (delta mass: 53.0264 Da; putative annotation: N/A; putative formula: C3H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:106_p12_0min_VM_UR_Claudia_r1_DDA_NEG:scan:622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335895", "EXTRACTSCAN": "14356", "SCANS": "14356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9000000000-743bd7ee0b75bee23e6b"}, "peaks": [[54.500801, 442.0], [54.504101, 394.0], [54.505699, 224.0], [54.508801, 287.0], [54.512199, 845.0], [54.514999, 665.0], [54.5182, 370.0], [54.524799, 999.0], [54.529701, 768.0], [54.533501, 720.0], [54.5359, 506.0], [54.538799, 263.0], [54.541401, 465.0], [54.5438, 302.0], [54.546001, 251.0], [54.548199, 331.0], [54.552799, 555.0], [54.5555, 246.0], [54.559601, 676.0], [54.564602, 236.0], [54.571201, 552.0], [54.578701, 231.0], [54.5811, 403.0], [54.592899, 406.0], [54.6022, 337.0], [54.604698, 278.0], [54.616199, 222.0], [70.013298, 383.0], [70.017303, 415.0], [70.030403, 540.0], [70.033501, 760.0], [70.039101, 341.0], [70.044098, 330.0], [70.047203, 287.0], [70.055199, 333.0], [70.066597, 355.0], [70.0728, 229.0], [70.082001, 447.0], [70.098602, 287.0], [85.256798, 229.0], [85.269897, 471.0], [93.210999, 273.0], [93.235603, 581.0], [93.286201, 266.0], [93.309898, 264.0], [120.389, 230.0], [130.214203, 310.0], [130.2556, 299.0], [143.2724, 324.0], [146.061005, 884.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 526.3161 Da; putative annotation: N/A; putative formula: C30H54O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335896", "EXTRACTSCAN": "14357", "SCANS": "14357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9701001000-69e34debf5c5c9de3177"}, "peaks": [[59.012901, 675.0], [61.805, 161.0], [62.859501, 139.0], [71.012901, 701.0], [73.028603, 182.0], [75.007896, 755.0], [85.028603, 294.0], [89.023399, 271.0], [93.396301, 143.0], [101.023499, 999.0], [103.039299, 296.0], [112.984802, 268.0], [113.023499, 387.0], [119.034103, 182.0], [149.044205, 160.0], [151.461807, 169.0], [161.044907, 368.0], [269.974091, 161.0], [303.503998, 548.0], [360.443909, 163.0], [627.337219, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 147.04 Da; putative annotation: N/A; putative formula: C3HN9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:2762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335897", "EXTRACTSCAN": "14358", "SCANS": "14358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rk9-0902100000-be47a1789642ba2f41e0"}, "peaks": [[62.380299, 22.0], [62.930099, 19.0], [70.416496, 17.0], [70.638901, 16.0], [71.013298, 23.0], [74.3358, 17.0], [74.789001, 18.0], [76.306, 16.0], [85.028999, 39.0], [92.064903, 25.0], [95.013298, 22.0], [108.021698, 580.0], [109.0299, 936.0], [110.032799, 392.0], [117.034302, 157.0], [118.038002, 92.0], [119.050301, 104.0], [120.0532, 71.0], [123.008797, 34.0], [123.045601, 23.0], [133.029297, 35.0], [145.029495, 332.0], [146.032898, 220.0], [152.011398, 482.0], [153.019302, 717.0], [154.022903, 301.0], [161.024307, 42.0], [161.8246, 22.0], [162.028, 37.0], [163.028305, 24.0], [163.040604, 51.0], [179.668701, 20.0], [315.071808, 414.0], [316.075592, 676.0], [394.492798, 22.0], [418.120605, 26.0], [462.111206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 370.1055 Da; putative annotation: N/A; putative formula: C13H26N2O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_C2:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335898", "EXTRACTSCAN": "14359", "SCANS": "14359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fri-5902000000-6172399c1c0b0110eac3"}, "peaks": [[59.013302, 712.0], [59.174301, 116.0], [71.013397, 368.0], [73.0289, 136.0], [77.446098, 124.0], [85.007103, 133.0], [89.0242, 768.0], [91.917801, 277.0], [93.034302, 152.0], [99.900299, 114.0], [101.024498, 502.0], [103.925797, 116.0], [113.024498, 219.0], [116.928497, 153.0], [118.924103, 148.0], [125.024696, 328.0], [131.035294, 178.0], [149.024902, 372.0], [149.045502, 189.0], [153.019806, 313.0], [154.026993, 726.0], [161.024994, 125.0], [167.034897, 375.0], [168.042801, 284.0], [169.050201, 694.0], [177.019699, 329.0], [195.030899, 156.0], [207.696899, 138.0], [217.087097, 193.0], [359.1138, 226.0], [387.108185, 999.0], [549.157776, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 113.9429 Da; putative annotation: N/A; putative formula: C3OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.968000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:6266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335899", "EXTRACTSCAN": "14360", "SCANS": "14360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5930000000-cd514b322ce32a52f237"}, "peaks": [[57.0331, 46.0], [59.012299, 434.0], [71.012299, 100.0], [72.991699, 21.0], [73.028198, 25.0], [75.007301, 110.0], [80.963898, 28.0], [85.027901, 507.0], [87.007301, 53.0], [89.023003, 50.0], [95.012199, 179.0], [96.968002, 21.0], [99.007202, 192.0], [100.932198, 37.0], [103.002197, 73.0], [104.063499, 20.0], [112.936302, 663.0], [113.022697, 999.0], [113.911301, 21.0], [114.0261, 28.0], [115.002098, 25.0], [115.919296, 50.0], [117.017899, 58.0], [125.059502, 22.0], [129.018005, 50.0], [130.942596, 42.0], [131.069595, 106.0], [140.070297, 63.0], [141.014603, 19.0], [142.975693, 31.0], [148.041794, 292.0], [155.117294, 98.0], [157.012604, 20.0], [175.022903, 193.0], [197.127808, 62.0], [199.106705, 41.0], [203.1203, 184.0], [207.965698, 48.0], [209.080399, 52.0], [221.200302, 27.0], [221.222198, 35.0], [229.038193, 45.0], [241.118195, 54.0], [244.906799, 20.0], [245.133194, 47.0], [247.109604, 28.0], [288.967102, 91.0], [289.032501, 94.0], [289.120789, 518.0], [289.159912, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 190.0474 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060147:scan:2197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335900", "EXTRACTSCAN": "14361", "SCANS": "14361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-0109170000-336ccccb7b5ce1a8ab26"}, "peaks": [[168.422607, 50.0], [171.273605, 43.0], [175.024506, 245.0], [184.291595, 46.0], [192.611404, 48.0], [206.570801, 42.0], [217.494598, 44.0], [340.444092, 39.0], [343.46521, 43.0], [344.124512, 73.0], [345.133209, 999.0], [359.148987, 944.0], [379.556, 48.0], [398.307587, 51.0], [426.463013, 49.0], [432.553497, 42.0], [446.788208, 49.0], [475.161285, 105.0], [504.915894, 60.0], [517.175781, 83.0], [522.398193, 46.0], [522.560181, 46.0], [525.822205, 83.0], [525.887512, 199.0], [525.945129, 278.0], [525.988586, 557.0], [526.041626, 101.0], [526.086975, 311.0], [534.226379, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CREATININE (delta mass: 27.9316 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "139.983000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN01_NEGATIVE:scan:2403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335901", "EXTRACTSCAN": "14362", "SCANS": "14362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-5900000000-c8cf3fa8df29d3e542db"}, "peaks": [[50.2355, 14.0], [50.313999, 14.0], [69.007896, 22.0], [75.1632, 16.0], [76.0214, 107.0], [95.933098, 999.0], [96.940903, 60.0], [97.002998, 695.0], [98.035004, 20.0], [112.002296, 34.0], [112.050301, 888.0], [123.997704, 54.0], [139.983398, 812.0], [139.996597, 57.0], [140.008408, 89.0], [140.017303, 143.0], [140.024902, 36.0], [140.035797, 33.0], [140.045303, 839.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 342.1189 Da; putative annotation: N/A; putative formula: C14H14N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1092.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-1_Neg_high:scan:7908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335902", "EXTRACTSCAN": "14363", "SCANS": "14363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1009100400-c672b8b499edadc33b31"}, "peaks": [[178.289703, 31.0], [178.291, 39.0], [178.292297, 28.0], [205.192993, 20.0], [205.194595, 23.0], [205.196198, 19.0], [259.237091, 29.0], [259.239288, 52.0], [259.241608, 68.0], [259.243805, 53.0], [259.246094, 30.0], [303.213104, 19.0], [303.216003, 25.0], [303.218811, 32.0], [303.221588, 100.0], [303.224487, 339.0], [303.227295, 667.0], [303.230103, 999.0], [303.233002, 943.0], [303.235809, 593.0], [303.238708, 269.0], [303.241486, 73.0], [303.244293, 20.0], [446.291809, 26.0], [446.296906, 45.0], [446.302002, 59.0], [446.307007, 45.0], [446.312103, 26.0], [464.294098, 20.0], [464.299408, 68.0], [464.30481, 126.0], [464.310211, 179.0], [464.315613, 156.0], [464.320892, 95.0], [464.326294, 38.0], [750.499695, 40.0], [750.510681, 141.0], [750.521729, 320.0], [750.532776, 513.0], [750.543823, 556.0], [750.55481, 376.0], [750.565918, 193.0], [750.576904, 56.0], [750.621094, 20.0], [1092.655518, 34.0], [1092.674927, 85.0], [1092.694336, 140.0], [1092.713745, 158.0], [1092.733032, 109.0], [1092.752441, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3-Chloro-4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 18.0157 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d-14:scan:834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335903", "EXTRACTSCAN": "14364", "SCANS": "14364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-a7ad3b4f6bd7531fd0d7"}, "peaks": [[72.921501, 55.0], [118.202797, 55.0], [137.010101, 78.0], [139.130005, 62.0], [168.809799, 57.0], [186.754807, 57.0], [190.049698, 95.0], [212.032501, 281.0], [215.681305, 53.0], [226.013, 64.0], [256.02301, 999.0], [274.033112, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 98.0185 Da; putative annotation: N/A; putative formula: C5H6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_PQC_2x_HILICneg:scan:10284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335904", "EXTRACTSCAN": "14365", "SCANS": "14365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-2950000000-986d0440ab5c21977fe8"}, "peaks": [[71.014297, 393.0], [85.010399, 105.0], [90.062599, 83.0], [113.025299, 233.0], [115.021004, 494.0], [127.020302, 247.0], [157.031998, 353.0], [171.946304, 130.0], [187.042206, 999.0], [192.992401, 99.0], [212.835403, 133.0], [217.054596, 202.0], [276.992798, 194.0], [277.073608, 914.0], [277.184692, 100.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 478.3518 Da; putative annotation: N/A; putative formula: C26H46N4O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-03:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335905", "EXTRACTSCAN": "14366", "SCANS": "14366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir3-9600000000-22e59bd6246572706954"}, "peaks": [[53.0168, 29.0], [53.3755, 32.0], [54.310299, 31.0], [54.492001, 33.0], [54.776798, 30.0], [55.018101, 48.0], [59.013, 472.0], [62.1329, 33.0], [62.534801, 34.0], [63.911999, 33.0], [64.788101, 34.0], [67.185402, 33.0], [71.0131, 579.0], [72.9925, 34.0], [73.028801, 365.0], [83.013298, 76.0], [85.028999, 208.0], [85.732101, 36.0], [87.0084, 65.0], [87.591301, 40.0], [89.024002, 321.0], [91.039597, 985.0], [91.042297, 60.0], [91.912598, 62.0], [95.013603, 118.0], [97.029198, 73.0], [99.008598, 75.0], [101.0242, 999.0], [102.027603, 52.0], [112.985603, 159.0], [113.024399, 594.0], [125.0243, 172.0], [152.520996, 37.0], [161.045502, 472.0], [162.048996, 49.0], [164.929092, 92.0], [171.1026, 86.0], [200.117798, 40.0], [211.134201, 40.0], [212.751602, 40.0], [226.768494, 38.0], [235.082306, 105.0], [238.621597, 44.0], [253.094696, 45.0], [321.07489, 43.0], [330.800293, 43.0], [345.686707, 46.0], [452.647186, 38.0], [508.423615, 47.0], [593.392578, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monomethyl phthalate (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ112_neg_1:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335906", "EXTRACTSCAN": "14367", "SCANS": "14367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1920000000-470e6c7219a25e64658f"}, "peaks": [[57.033699, 37.0], [59.012901, 72.0], [71.012901, 30.0], [72.992203, 21.0], [73.028603, 31.0], [81.033798, 21.0], [83.049301, 25.0], [85.028801, 37.0], [87.007797, 94.0], [91.018303, 21.0], [93.033501, 43.0], [95.049698, 17.0], [97.028603, 18.0], [106.041496, 45.0], [107.049202, 402.0], [108.020798, 31.0], [109.028702, 30.0], [109.0653, 41.0], [111.044502, 17.0], [113.023598, 19.0], [121.028603, 66.0], [121.065102, 17.0], [123.044197, 34.0], [123.080498, 37.0], [125.060097, 19.0], [133.065002, 228.0], [133.076202, 18.0], [133.101898, 27.0], [135.044601, 56.0], [135.080597, 29.0], [137.060394, 39.0], [137.096603, 17.0], [147.045303, 21.0], [149.059998, 481.0], [151.039703, 60.0], [151.075699, 120.0], [151.112396, 84.0], [177.055099, 588.0], [177.090897, 78.0], [177.129303, 20.0], [179.034302, 999.0], [195.066193, 166.0], [195.101196, 145.0], [195.137695, 25.0], [221.046005, 39.0], [221.098801, 66.0], [239.028107, 32.0], [239.056503, 705.0], [239.092697, 252.0], [239.126907, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 15.0303 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ165_neg_1:scan:2664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335907", "EXTRACTSCAN": "14368", "SCANS": "14368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0790000000-342ead6e6d79d0b643f4"}, "peaks": [[70.944702, 67.0], [79.496498, 83.0], [108.404999, 74.0], [127.037003, 71.0], [145.066193, 86.0], [147.044601, 80.0], [152.161102, 70.0], [153.091293, 616.0], [161.024307, 144.0], [161.059998, 95.0], [162.170807, 69.0], [179.757095, 81.0], [181.573898, 71.0], [189.018707, 343.0], [189.055298, 167.0], [189.091797, 514.0], [189.128296, 248.0], [197.080795, 110.0], [205.013107, 90.0], [218.0, 117.0], [218.025101, 647.0], [232.983597, 131.0], [233.007401, 280.0], [233.057098, 284.0], [233.082901, 362.0], [233.1185, 604.0], [233.154297, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 224.4926 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S070:scan:8086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335908", "EXTRACTSCAN": "14369", "SCANS": "14369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0871900000-f4cbae56c3bd7d73c626"}, "peaks": [[108.046402, 53.0], [111.045097, 54.0], [113.025803, 41.0], [121.025398, 14.0], [122.0355, 28.0], [135.044403, 89.0], [137.061905, 231.0], [138.033295, 45.0], [166.015305, 16.0], [175.034195, 34.0], [181.035904, 646.0], [181.047302, 325.0], [181.062897, 35.0], [182.044998, 130.0], [182.054596, 17.0], [194.041504, 18.0], [197.062302, 108.0], [204.979095, 37.0], [258.992401, 163.0], [259.990692, 62.0], [260.184387, 125.0], [261.004913, 999.0], [261.020386, 42.0], [262.009613, 42.0], [262.076385, 62.0], [273.137604, 21.0], [294.156097, 66.0], [303.070496, 110.0], [303.086487, 67.0], [304.084686, 89.0], [479.131287, 28.0], [479.152893, 84.0], [480.103607, 84.0], [481.09729, 195.0], [481.177612, 308.0], [482.116089, 392.0], [483.204895, 112.0], [484.154205, 141.0], [485.109802, 461.0], [485.147888, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotriose - 40.0 eV (delta mass: 162.0545 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_18_HILICneg:scan:14273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335909", "EXTRACTSCAN": "14370", "SCANS": "14370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7901110000-63e0000d9edef014e876"}, "peaks": [[48.089298, 239.0], [51.702702, 244.0], [59.014198, 583.0], [65.491096, 253.0], [71.014503, 263.0], [73.0298, 390.0], [73.661903, 201.0], [76.216599, 199.0], [89.024597, 392.0], [97.030701, 239.0], [101.024902, 629.0], [113.024902, 359.0], [119.0355, 305.0], [125.184196, 232.0], [142.187805, 225.0], [161.045197, 999.0], [162.049194, 299.0], [179.056702, 444.0], [221.067398, 322.0], [341.042603, 241.0], [355.604401, 229.0], [383.118286, 249.0], [404.829498, 225.0], [426.135986, 305.0], [455.714386, 231.0], [546.174988, 442.0], [546.736816, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 221.0918 Da; putative annotation: N/A; putative formula: C9H11N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335910", "EXTRACTSCAN": "14371", "SCANS": "14371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-7900000000-6e59637b684a58a1ba1f"}, "peaks": [[43.0145, 24.0], [44.999199, 47.0], [57.9748, 399.0], [59.011002, 411.0], [60.017101, 24.0], [61.987301, 24.0], [71.011803, 302.0], [72.012497, 24.0], [73.027298, 24.0], [75.005302, 24.0], [80.047203, 20.0], [82.027, 20.0], [83.012604, 47.0], [85.026001, 118.0], [86.031998, 47.0], [87.004601, 71.0], [89.020401, 999.0], [90.024399, 95.0], [95.009201, 47.0], [97.026703, 144.0], [100.037003, 95.0], [101.020599, 148.0], [107.031601, 24.0], [111.000603, 24.0], [112.008202, 24.0], [113.021896, 446.0], [114.0252, 128.0], [115.037399, 158.0], [119.034302, 566.0], [120.032997, 47.0], [124.035301, 71.0], [125.026398, 47.0], [131.035294, 95.0], [132.036301, 24.0], [141.010696, 24.0], [142.047302, 233.0], [143.033905, 95.0], [144.039093, 24.0], [149.0457, 71.0], [150.051102, 24.0], [159.031906, 24.0], [160.054398, 118.0], [161.042694, 243.0], [162.0466, 47.0], [179.056793, 484.0], [180.056793, 71.0], [221.064499, 285.0], [226.057098, 24.0], [263.092896, 24.0], [340.126709, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pseudouridine; LC-tDDA; CE10 (delta mass: 36.027 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-75_NEG:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335911", "EXTRACTSCAN": "14372", "SCANS": "14372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-1950000000-e77915ccd9f29b59239c"}, "peaks": [[65.813698, 29.0], [67.912903, 35.0], [68.563499, 31.0], [70.422096, 35.0], [76.627502, 36.0], [79.700302, 35.0], [108.684196, 37.0], [113.024498, 97.0], [117.036201, 171.0], [121.380798, 39.0], [122.992897, 34.0], [136.176605, 38.0], [137.035904, 38.0], [141.621201, 35.0], [144.414795, 38.0], [161.044601, 55.0], [167.020294, 34.0], [183.443802, 42.0], [187.041901, 44.0], [189.056198, 999.0], [219.067703, 353.0], [237.587799, 36.0], [240.276993, 34.0], [243.060394, 482.0], [246.773193, 38.0], [274.256104, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 473.1689 Da; putative annotation: N/A; putative formula: C17H35N3O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C7:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335912", "EXTRACTSCAN": "14373", "SCANS": "14373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvr-9810240000-c1a6e0657005d4df67e1"}, "peaks": [[50.9529, 186.0], [51.957001, 178.0], [56.059502, 194.0], [57.3848, 226.0], [57.387699, 199.0], [59.013401, 999.0], [71.013397, 537.0], [89.024399, 877.0], [101.018799, 268.0], [101.024696, 778.0], [113.024696, 346.0], [119.035004, 334.0], [138.033295, 289.0], [151.070404, 235.0], [153.056305, 567.0], [170.777298, 277.0], [191.349503, 279.0], [224.181793, 266.0], [247.708893, 274.0], [368.759796, 256.0], [404.145599, 307.0], [419.172791, 637.0], [530.044189, 334.0], [531.790222, 272.0], [545.683777, 284.0], [581.224182, 661.0], [608.015686, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 128.012 Da; putative annotation: N/A; putative formula: C6H8O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060102:scan:4572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335913", "EXTRACTSCAN": "14374", "SCANS": "14374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0192000000-56eaff7ea432e366ad22"}, "peaks": [[137.071899, 106.0], [163.047302, 16.0], [165.000198, 139.0], [229.099503, 13.0], [253.076004, 59.0], [253.976807, 11.0], [269.15979, 196.0], [270.054596, 11.0], [271.071198, 68.0], [289.077087, 999.0], [297.198395, 41.0], [308.968506, 38.0], [315.014801, 27.0], [324.938995, 12.0], [325.963501, 12.0], [341.090912, 95.0], [347.300812, 15.0], [388.909302, 10.0], [391.118713, 101.0], [392.131714, 16.0], [417.215698, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 170.1138 Da; putative annotation: N/A; putative formula: C3H10N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:4456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335914", "EXTRACTSCAN": "14375", "SCANS": "14375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-4932000000-30cc959905bb853c44a3"}, "peaks": [[50.435001, 30.0], [58.566399, 32.0], [59.012402, 558.0], [71.008904, 45.0], [71.012299, 318.0], [72.384102, 28.0], [73.028099, 68.0], [80.963699, 75.0], [80.968201, 31.0], [85.027901, 61.0], [92.657204, 82.0], [92.6632, 126.0], [97.028503, 53.0], [101.059402, 45.0], [105.412003, 38.0], [115.038902, 999.0], [115.047096, 40.0], [139.111801, 755.0], [145.049698, 598.0], [187.0578, 36.0], [193.1595, 385.0], [206.147202, 34.0], [211.169998, 46.0], [220.520798, 34.0], [237.149902, 708.0], [251.964706, 33.0], [255.160797, 47.0], [257.175415, 43.0], [257.936798, 34.0], [264.71521, 35.0], [285.154114, 233.0], [303.164886, 650.0], [303.218994, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 30.0108 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5_neg:scan:938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335915", "EXTRACTSCAN": "14376", "SCANS": "14376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0902000000-4f662b78305f3f5f555e"}, "peaks": [[59.0131, 105.0], [82.727402, 101.0], [148.1651, 110.0], [150.031494, 562.0], [151.039597, 100.0], [160.188095, 110.0], [165.055206, 999.0], [166.058701, 136.0], [179.034195, 126.0], [179.070801, 190.0], [183.911499, 128.0], [224.3452, 174.0], [330.111389, 180.0], [345.134186, 343.0], [375.144409, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoisobutyl phthalate (delta mass: 153.9938 Da; putative annotation: N/A; putative formula: C3H6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_14b_NEG:scan:3019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335916", "EXTRACTSCAN": "14377", "SCANS": "14377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5891000000-b6dcd0e331bfade7cfd7"}, "peaks": [[57.033699, 11.0], [59.012798, 19.0], [71.049202, 346.0], [71.053596, 18.0], [78.917999, 58.0], [78.957901, 26.0], [79.956299, 21.0], [80.915901, 93.0], [80.963997, 25.0], [96.959099, 38.0], [107.049103, 22.0], [121.028503, 200.0], [134.036407, 418.0], [135.044205, 22.0], [147.007996, 49.0], [149.096207, 91.0], [152.985596, 58.0], [165.018295, 20.0], [175.075394, 14.0], [177.091599, 119.0], [193.086105, 15.0], [220.686707, 30.0], [220.712708, 10.0], [221.081604, 999.0], [227.106995, 12.0], [287.202911, 21.0], [303.159302, 15.0], [317.167786, 16.0], [331.153687, 13.0], [331.192291, 28.0], [374.752502, 23.0], [375.07309, 16.0], [375.174988, 53.0], [375.220215, 29.0], [375.269989, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 816.3986 Da; putative annotation: N/A; putative formula: C49H56N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335917", "EXTRACTSCAN": "14378", "SCANS": "14378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9410000000-418b1073e65c5db4bc7a"}, "peaks": [[59.013199, 999.0], [65.253403, 149.0], [65.722801, 147.0], [65.851303, 141.0], [71.013397, 821.0], [73.0289, 319.0], [79.683403, 132.0], [85.028999, 260.0], [85.244797, 132.0], [87.402199, 173.0], [89.024101, 622.0], [94.026604, 151.0], [98.404602, 161.0], [101.0243, 678.0], [113.024498, 545.0], [119.034897, 426.0], [179.056107, 409.0], [221.066895, 378.0], [273.440491, 175.0], [441.60199, 218.0], [464.641388, 191.0], [671.349426, 182.0], [777.988586, 185.0], [953.836914, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 631.31 Da; putative annotation: N/A; putative formula: C45H37N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-B-CC:scan:7909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335918", "EXTRACTSCAN": "14379", "SCANS": "14379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5900001000-ea8a47d3af37d78039e5"}, "peaks": [[59.012299, 171.0], [60.431499, 97.0], [64.908203, 76.0], [65.071701, 84.0], [70.290001, 79.0], [71.012199, 184.0], [72.9916, 664.0], [75.9207, 95.0], [84.658501, 92.0], [85.028, 256.0], [89.022903, 156.0], [101.023399, 107.0], [103.002197, 150.0], [105.017899, 192.0], [113.023003, 999.0], [114.026199, 140.0], [123.521698, 104.0], [131.033707, 116.0], [161.007507, 255.0], [167.554901, 113.0], [175.023407, 147.0], [193.035202, 803.0], [194.038406, 108.0], [217.298904, 125.0], [305.156097, 107.0], [331.225403, 120.0], [407.826813, 107.0], [518.157227, 127.0], [584.026123, 104.0], [637.183594, 106.0], [662.331726, 365.0], [710.124207, 105.0], [778.927185, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 758.3533 Da; putative annotation: N/A; putative formula: C42H54N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.389000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4b-B-CC:scan:6722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335919", "EXTRACTSCAN": "14380", "SCANS": "14380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-5900000010-7aa642fa5ae019f32498"}, "peaks": [[69.925102, 55.0], [71.012299, 209.0], [72.991699, 396.0], [73.481499, 51.0], [85.028, 105.0], [89.022797, 157.0], [92.109299, 372.0], [95.012398, 66.0], [101.023201, 122.0], [103.002403, 189.0], [106.364601, 59.0], [113.023003, 536.0], [129.552597, 54.0], [131.033707, 139.0], [193.034393, 999.0], [193.050201, 104.0], [202.884399, 69.0], [491.769592, 62.0], [823.375183, 253.0], [903.322815, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 4-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 40.0309 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:2520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335920", "EXTRACTSCAN": "14381", "SCANS": "14381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-5a62ab407ad3161798ec"}, "peaks": [[53.406101, 21.0], [55.1432, 23.0], [57.033901, 999.0], [59.013199, 522.0], [71.013496, 209.0], [72.992798, 38.0], [73.028999, 31.0], [83.013496, 47.0], [84.286797, 22.0], [86.686096, 24.0], [89.0242, 123.0], [89.482399, 24.0], [94.013802, 26.0], [94.994698, 36.0], [99.045097, 615.0], [101.0243, 304.0], [111.589897, 26.0], [113.0243, 58.0], [119.034897, 50.0], [123.045197, 49.0], [125.024498, 155.0], [149.046005, 29.0], [161.0457, 37.0], [179.055893, 52.0], [213.377502, 24.0], [232.832794, 25.0], [247.119003, 33.0], [391.160309, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Formyl-2-hydroxybenzoic acid (delta mass: 43.0177 Da; putative annotation: N/A; putative formula: HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:3500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335921", "EXTRACTSCAN": "14382", "SCANS": "14382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-c81620615aebf3045df7"}, "peaks": [[65.002098, 37.0], [67.0177, 16.0], [93.033302, 854.0], [121.028198, 581.0], [134.035995, 31.0], [135.0439, 236.0], [137.023102, 15.0], [148.015396, 61.0], [149.023193, 508.0], [152.0103, 84.0], [163.038803, 291.0], [164.046707, 23.0], [165.018097, 223.0], [167.033707, 17.0], [169.049393, 38.0], [193.013107, 999.0], [207.028793, 11.0], [208.036606, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 47.7411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000785:scan:2900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335922", "EXTRACTSCAN": "14383", "SCANS": "14383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5c-9388000000-d0214309cc5f79081b51"}, "peaks": [[59.012402, 999.0], [61.9869, 25.0], [66.177803, 60.0], [71.012398, 36.0], [89.022903, 149.0], [101.023003, 35.0], [113.022903, 35.0], [119.033401, 57.0], [125.095703, 31.0], [141.016098, 11.0], [143.034103, 13.0], [157.122803, 29.0], [161.044693, 37.0], [164.034302, 24.0], [171.101807, 26.0], [179.055603, 171.0], [180.058701, 24.0], [255.233795, 19.0], [279.232208, 211.0], [280.237915, 73.0], [281.248108, 386.0], [283.242401, 43.0], [283.265411, 85.0], [284.267212, 326.0], [285.269989, 32.0], [327.232605, 81.0], [328.237488, 43.0], [328.284302, 41.0], [341.108307, 403.0], [342.111603, 151.0], [343.112915, 24.0], [388.156586, 127.0], [388.253815, 92.0], [388.301514, 26.0], [388.330597, 12.0], [389.101105, 23.0], [389.159393, 34.0], [389.181213, 77.0], [389.272308, 33.0], [389.304688, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 375.095 Da; putative annotation: N/A; putative formula: C18H17NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "568.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335923", "EXTRACTSCAN": "14384", "SCANS": "14384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9302000000-b3d2cf4fc326ed2bd531"}, "peaks": [[54.282902, 180.0], [59.013699, 876.0], [69.116203, 223.0], [71.013802, 833.0], [72.993202, 997.0], [73.029404, 259.0], [74.5998, 172.0], [78.959198, 999.0], [82.2257, 196.0], [84.136101, 214.0], [85.029999, 235.0], [85.478104, 206.0], [89.622803, 186.0], [93.071098, 206.0], [100.366402, 188.0], [112.6325, 221.0], [113.025398, 420.0], [119.109299, 185.0], [134.696899, 212.0], [164.4823, 230.0], [193.035797, 821.0], [334.03421, 249.0], [377.820099, 213.0], [396.115295, 993.0], [429.895386, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONATE (delta mass: 383.1745 Da; putative annotation: N/A; putative formula: C23H21N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335924", "EXTRACTSCAN": "14385", "SCANS": "14385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074u-9400000000-98d270b3deb865ab69a4"}, "peaks": [[57.034302, 213.0], [59.013599, 999.0], [65.285301, 161.0], [67.5756, 139.0], [69.742599, 147.0], [71.013901, 879.0], [72.993202, 572.0], [79.423897, 127.0], [85.0299, 919.0], [91.990196, 183.0], [95.014198, 166.0], [101.871201, 130.0], [103.402901, 132.0], [113.025597, 891.0], [175.025208, 205.0], [193.036804, 713.0], [294.832886, 144.0], [317.6026, 148.0], [405.042297, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 272.1626 Da; putative annotation: N/A; putative formula: C14H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098472_n:scan:1293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335925", "EXTRACTSCAN": "14386", "SCANS": "14386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9700100000-8ed74bd4e03ed83c1d10"}, "peaks": [[58.004398, 38.0], [59.012299, 619.0], [59.541801, 35.0], [59.978199, 38.0], [61.500599, 41.0], [62.157101, 31.0], [71.012299, 577.0], [73.027802, 170.0], [78.957802, 46.0], [83.012001, 42.0], [83.048798, 72.0], [85.027901, 125.0], [87.007004, 56.0], [89.017799, 70.0], [89.022903, 999.0], [95.8675, 40.0], [99.007202, 179.0], [101.022903, 454.0], [108.020302, 69.0], [111.080002, 59.0], [113.023102, 263.0], [113.519096, 45.0], [119.033501, 294.0], [123.043503, 58.0], [125.023102, 62.0], [131.033401, 127.0], [137.0233, 62.0], [143.033203, 53.0], [149.044495, 230.0], [151.039398, 63.0], [152.9953, 37.0], [155.070496, 69.0], [157.848206, 48.0], [160.031799, 41.0], [161.045197, 45.0], [165.054901, 205.0], [174.956696, 45.0], [175.748199, 43.0], [179.056198, 59.0], [191.055405, 54.0], [195.065506, 88.0], [199.318497, 44.0], [265.440491, 44.0], [268.685394, 44.0], [285.028687, 216.0], [373.129211, 67.0], [395.001892, 41.0], [403.138, 116.0], [421.101898, 67.0], [421.205414, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 402.0547 Da; putative annotation: N/A; putative formula: C17H15N4O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:6656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335926", "EXTRACTSCAN": "14387", "SCANS": "14387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1921000000-d9400da44af5762dda44"}, "peaks": [[44.996201, 16.0], [59.011101, 24.0], [71.014503, 24.0], [73.026497, 39.0], [81.028999, 16.0], [83.006798, 24.0], [87.005302, 16.0], [89.022499, 84.0], [97.027702, 87.0], [101.021698, 369.0], [113.020401, 31.0], [115.035797, 52.0], [119.031303, 65.0], [125.015602, 16.0], [143.027695, 151.0], [161.043701, 999.0], [177.031097, 16.0], [179.050705, 330.0], [185.046494, 16.0], [221.067001, 177.0], [263.0737, 196.0], [281.088196, 164.0], [341.115601, 85.0], [383.12619, 357.0], [405.104095, 16.0], [425.126587, 97.0], [443.152191, 24.0], [503.159393, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 25.9784 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_F:scan:2080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335927", "EXTRACTSCAN": "14388", "SCANS": "14388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-0900000000-c17c4e6616f2ab186277"}, "peaks": [[59.012402, 21.0], [64.017799, 12.0], [71.636002, 11.0], [92.049103, 173.0], [96.044197, 17.0], [104.049103, 42.0], [106.028503, 157.0], [120.044197, 328.0], [121.028503, 25.0], [121.0476, 13.0], [124.038597, 18.0], [132.010803, 11.0], [134.024002, 22.0], [146.023697, 38.0], [147.031601, 75.0], [147.055695, 11.0], [148.039307, 999.0], [149.042892, 51.0], [163.026596, 41.0], [174.0186, 11.0], [174.058304, 209.0], [175.042404, 942.0], [191.107193, 30.0], [192.0298, 16.0], [192.068893, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 288.0132 Da; putative annotation: N/A; putative formula: C11H4N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:10523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335928", "EXTRACTSCAN": "14389", "SCANS": "14389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9543200000-a6cec2e05277ef8ef8ef"}, "peaks": [[54.103901, 35.0], [57.034401, 100.0], [59.013599, 459.0], [71.013603, 335.0], [72.992897, 226.0], [73.029198, 109.0], [75.008499, 446.0], [76.944603, 29.0], [78.9589, 59.0], [85.029297, 605.0], [87.008499, 278.0], [87.982803, 30.0], [89.0242, 97.0], [95.013802, 92.0], [96.960503, 38.0], [97.029701, 66.0], [99.008598, 176.0], [101.024399, 62.0], [103.003502, 134.0], [113.0243, 852.0], [114.360199, 30.0], [115.003601, 92.0], [117.019203, 97.0], [117.694504, 33.0], [129.019501, 72.0], [131.051407, 32.0], [133.0289, 33.0], [152.996002, 61.0], [159.0457, 90.0], [175.024597, 164.0], [178.286102, 56.0], [193.035904, 57.0], [224.066101, 54.0], [225.060898, 89.0], [255.233704, 397.0], [256.236908, 204.0], [259.008789, 81.0], [260.988586, 406.0], [277.019806, 65.0], [283.263702, 36.0], [287.004211, 372.0], [304.007812, 73.0], [305.015289, 999.0], [481.047791, 550.0], [481.284393, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 192.0782 Da; putative annotation: N/A; putative formula: C11H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:2197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335929", "EXTRACTSCAN": "14390", "SCANS": "14390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9725000000-b7de2d9316b0ecc29868"}, "peaks": [[55.017601, 94.0], [57.033298, 47.0], [59.012501, 825.0], [68.996803, 44.0], [71.012497, 658.0], [72.991699, 54.0], [73.028, 71.0], [75.007301, 90.0], [83.012398, 63.0], [85.028198, 175.0], [89.023003, 198.0], [93.033302, 43.0], [95.012398, 41.0], [95.049004, 37.0], [99.007401, 69.0], [101.023003, 232.0], [113.023003, 204.0], [119.033501, 75.0], [119.049202, 39.0], [121.0644, 117.0], [133.064407, 211.0], [135.079803, 55.0], [146.036102, 42.0], [147.043503, 44.0], [147.079697, 55.0], [149.059402, 48.0], [151.075104, 182.0], [157.064697, 48.0], [160.0513, 43.0], [161.059601, 117.0], [163.038895, 40.0], [165.090897, 126.0], [175.075302, 72.0], [177.054306, 175.0], [179.069702, 43.0], [191.070206, 48.0], [193.086395, 38.0], [205.086197, 39.0], [207.101395, 65.0], [209.080994, 268.0], [237.112, 102.0], [251.091904, 76.0], [274.010712, 48.0], [309.076599, 51.0], [310.048492, 62.0], [315.122894, 51.0], [325.070709, 85.0], [340.092987, 94.0], [355.118713, 311.0], [371.134308, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 70.005 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:64", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335930", "EXTRACTSCAN": "14391", "SCANS": "14391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9230000000-7546387a1299aa280f8b"}, "peaks": [[55.0177, 30.0], [57.033199, 51.0], [57.3507, 31.0], [59.012501, 632.0], [59.5429, 26.0], [61.794998, 29.0], [65.293297, 25.0], [67.017502, 35.0], [69.033203, 43.0], [70.0336, 87.0], [71.012497, 522.0], [72.991798, 130.0], [73.028099, 102.0], [75.007301, 151.0], [78.110001, 26.0], [78.957603, 38.0], [81.033302, 41.0], [83.012497, 35.0], [83.048897, 30.0], [85.028099, 157.0], [87.0075, 221.0], [88.709999, 27.0], [89.023003, 239.0], [89.242599, 24.0], [90.800697, 28.0], [93.033401, 25.0], [96.777901, 27.0], [97.028099, 29.0], [99.0075, 67.0], [99.0438, 30.0], [101.022903, 224.0], [103.002403, 64.0], [109.028099, 47.0], [111.007202, 37.0], [113.022598, 178.0], [115.001999, 32.0], [117.018204, 35.0], [119.033401, 84.0], [125.022903, 63.0], [127.038902, 30.0], [129.018005, 39.0], [134.725403, 24.0], [135.728195, 23.0], [139.038696, 33.0], [153.018799, 27.0], [170.992599, 24.0], [201.040298, 31.0], [237.771393, 26.0], [263.040802, 999.0], [263.069702, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 260.126 Da; putative annotation: N/A; putative formula: C12H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-3-E048_IR002__197:scan:2127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335931", "EXTRACTSCAN": "14392", "SCANS": "14392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-076s-9422000000-5866898c560969462d64"}, "peaks": [[55.0173, 27.0], [55.238499, 24.0], [57.3783, 24.0], [59.012199, 838.0], [61.9869, 31.0], [67.891998, 28.0], [71.012199, 999.0], [73.027802, 327.0], [85.027702, 416.0], [87.007103, 41.0], [89.022598, 224.0], [95.012703, 59.0], [96.958603, 39.0], [99.007301, 152.0], [101.022797, 596.0], [107.702499, 27.0], [113.023003, 376.0], [115.412399, 29.0], [119.033501, 43.0], [146.082001, 30.0], [159.029007, 77.0], [161.044296, 484.0], [212.337708, 34.0], [247.118393, 761.0], [279.191498, 34.0], [379.160797, 844.0], [403.971313, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 90.0319 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:65:scan:3232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335932", "EXTRACTSCAN": "14393", "SCANS": "14393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0900000000-d473ef0c85b1fa2ce020"}, "peaks": [[85.041397, 15.0], [92.0513, 29.0], [106.067596, 21.0], [111.0215, 30.0], [116.051697, 656.0], [132.045898, 30.0], [134.061493, 83.0], [136.040405, 46.0], [153.1026, 14.0], [160.0392, 17.0], [178.049103, 999.0], [181.096207, 23.0], [182.080505, 21.0], [224.139603, 13.0], [250.119904, 40.0], [268.130615, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 206.0518 Da; putative annotation: N/A; putative formula: C18H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.40.HWS2_neg:scan:2464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335933", "EXTRACTSCAN": "14394", "SCANS": "14394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmj-0900000000-bbdba4536bbd9cfd4547"}, "peaks": [[82.028801, 24.0], [83.0131, 48.0], [85.027802, 69.0], [86.031799, 22.0], [93.033897, 109.0], [99.008598, 67.0], [101.023903, 205.0], [105.035698, 36.0], [106.041397, 99.0], [107.050102, 999.0], [108.053299, 38.0], [111.007599, 38.0], [113.0243, 192.0], [121.029404, 70.0], [123.008698, 192.0], [123.044296, 23.0], [125.025497, 61.0], [128.032303, 26.0], [138.0327, 69.0], [139.035202, 28.0], [145.030502, 31.0], [149.023895, 265.0], [150.029495, 104.0], [151.039398, 846.0], [153.054703, 74.0], [159.0298, 136.0], [161.026901, 23.0], [161.0457, 712.0], [162.0336, 53.0], [164.048996, 63.0], [165.055603, 370.0], [166.059906, 39.0], [166.998505, 51.0], [177.056595, 45.0], [182.0224, 43.0], [195.066299, 54.0], [197.045395, 511.0], [198.047897, 47.0], [207.029602, 42.0], [209.091507, 23.0], [239.058105, 25.0], [265.033295, 84.0], [310.166504, 26.0], [313.093903, 197.0], [327.104614, 31.0], [355.067688, 50.0], [355.101715, 23.0], [356.146088, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 59.9052 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:4943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335934", "EXTRACTSCAN": "14395", "SCANS": "14395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8940000000-f59386fde8c9c17726dc"}, "peaks": [[59.012402, 999.0], [59.020699, 18.0], [66.033501, 43.0], [71.012199, 49.0], [72.991699, 14.0], [74.023201, 30.0], [75.007301, 41.0], [78.957603, 30.0], [79.955803, 43.0], [87.007202, 27.0], [89.022903, 106.0], [95.0485, 24.0], [96.958298, 13.0], [101.022797, 94.0], [103.918503, 19.0], [106.979103, 153.0], [108.019897, 24.0], [113.058998, 30.0], [118.940399, 14.0], [119.033401, 35.0], [141.014999, 52.0], [157.010696, 37.0], [157.048996, 22.0], [157.068207, 25.0], [157.085098, 42.0], [157.121399, 32.0], [158.080307, 94.0], [161.044006, 48.0], [162.837799, 27.0], [167.995804, 15.0], [171.004593, 18.0], [171.981705, 18.0], [172.9897, 171.0], [179.054199, 456.0], [181.048996, 20.0], [181.895706, 22.0], [194.9702, 36.0], [195.137497, 19.0], [196.978104, 19.0], [197.927704, 14.0], [208.928696, 16.0], [212.981995, 18.0], [214.014099, 59.0], [221.927505, 15.0], [223.026794, 196.0], [238.868698, 91.0], [238.961594, 323.0], [239.064606, 24.0], [239.162903, 19.0], [239.199997, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 57.9462 Da; putative annotation: N/A; putative formula: C17H24N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:5404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335935", "EXTRACTSCAN": "14396", "SCANS": "14396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-dae3a120eec2081d0e04"}, "peaks": [[59.004902, 10.0], [59.012402, 494.0], [60.0158, 25.0], [74.023201, 19.0], [78.957497, 11.0], [103.918602, 22.0], [116.926498, 11.0], [124.005798, 22.0], [134.059402, 148.0], [154.009705, 29.0], [154.994598, 12.0], [176.968796, 17.0], [178.049103, 999.0], [179.052902, 43.0], [193.949997, 16.0], [194.915298, 11.0], [194.979996, 51.0], [209.945801, 15.0], [236.008102, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00564 PE 36:4 (delta mass: 68.0628 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "806.571000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ60:scan:12483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335936", "EXTRACTSCAN": "14397", "SCANS": "14397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0048000910-9635c23db6e722256467"}, "peaks": [[140.009094, 35.0], [140.011093, 53.0], [140.013107, 49.0], [140.015106, 29.0], [196.035599, 27.0], [196.038895, 32.0], [255.217697, 51.0], [255.222595, 175.0], [255.227493, 319.0], [255.232407, 443.0], [255.237305, 373.0], [255.242203, 225.0], [255.247101, 89.0], [255.251999, 26.0], [259.2341, 34.0], [259.239105, 58.0], [259.24411, 69.0], [259.249207, 48.0], [259.254211, 26.0], [303.207703, 29.0], [303.213989, 132.0], [303.220398, 419.0], [303.226715, 721.0], [303.233093, 937.0], [303.23941, 728.0], [303.245697, 428.0], [303.252106, 148.0], [303.258392, 47.0], [452.249207, 29.0], [452.260712, 57.0], [452.272308, 84.0], [452.283813, 74.0], [452.29541, 45.0], [738.416992, 58.0], [738.441101, 210.0], [738.46521, 522.0], [738.489319, 860.0], [738.513428, 999.0], [738.537476, 709.0], [738.561584, 386.0], [738.585693, 116.0], [738.609802, 32.0], [739.502014, 33.0], [739.526123, 30.0], [806.430481, 74.0], [806.458008, 144.0], [806.485474, 216.0], [806.513, 204.0], [806.540527, 128.0], [806.567993, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 180.0429 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E4:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335937", "EXTRACTSCAN": "14398", "SCANS": "14398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-1901000000-f8134cd84de04ff6d2f5"}, "peaks": [[51.028801, 92.0], [59.013199, 122.0], [67.446297, 97.0], [69.697304, 74.0], [72.130302, 85.0], [85.029198, 116.0], [89.7967, 90.0], [103.771202, 94.0], [109.029404, 127.0], [113.276703, 117.0], [118.924599, 175.0], [123.009201, 291.0], [124.016701, 422.0], [125.025497, 97.0], [136.441895, 95.0], [138.032593, 432.0], [139.040207, 999.0], [139.177002, 109.0], [145.3862, 102.0], [153.019608, 236.0], [167.034897, 105.0], [179.808594, 88.0], [182.0224, 322.0], [183.030304, 434.0], [197.046097, 351.0], [297.061615, 186.0], [327.073486, 180.0], [328.177795, 110.0], [341.088898, 467.0], [436.582397, 128.0], [481.136108, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 472.3196 Da; putative annotation: N/A; putative formula: C22H44N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:6714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335938", "EXTRACTSCAN": "14399", "SCANS": "14399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9510000000-196172282151dcaac445"}, "peaks": [[59.0126, 947.0], [60.292198, 119.0], [66.209396, 128.0], [69.275902, 999.0], [71.012497, 325.0], [89.023201, 418.0], [95.688698, 134.0], [96.776604, 246.0], [96.782097, 157.0], [100.932404, 166.0], [101.023003, 244.0], [113.023399, 130.0], [115.9189, 484.0], [116.919197, 209.0], [125.309898, 121.0], [130.942703, 226.0], [131.470795, 125.0], [143.033295, 129.0], [143.327393, 120.0], [179.054794, 316.0], [211.106094, 138.0], [255.232803, 575.0], [321.093811, 125.0], [395.197296, 255.0], [469.001007, 121.0], [523.893494, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 25.9784 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_13:scan:468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335939", "EXTRACTSCAN": "14400", "SCANS": "14400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-59196398de722bb07925"}, "peaks": [[79.955902, 11.0], [92.994698, 14.0], [99.924698, 69.0], [100.951897, 10.0], [115.919601, 47.0], [116.927299, 25.0], [120.989502, 27.0], [125.096001, 21.0], [128.9953, 16.0], [132.044693, 83.0], [133.028503, 12.0], [144.044296, 855.0], [145.029694, 12.0], [145.047806, 62.0], [148.9841, 20.0], [160.006699, 12.0], [160.039307, 999.0], [160.0811, 12.0], [161.042892, 73.0], [162.021194, 11.0], [162.054993, 948.0], [163.058105, 78.0], [166.992004, 11.0], [168.990402, 41.0], [169.005905, 11.0], [178.049606, 19.0], [186.997604, 13.0], [187.096603, 13.0], [188.004395, 12.0], [188.034302, 648.0], [188.054001, 14.0], [188.068207, 50.0], [188.087799, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 14.0145 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E7_NEG:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335940", "EXTRACTSCAN": "14401", "SCANS": "14401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i1-9400000000-a095719658ada50a4723"}, "peaks": [[53.093498, 115.0], [58.214802, 113.0], [59.012501, 901.0], [66.001701, 108.0], [69.032898, 168.0], [71.012604, 677.0], [71.311096, 219.0], [73.028099, 206.0], [75.007401, 999.0], [85.028099, 306.0], [97.825401, 114.0], [101.023003, 331.0], [114.949799, 172.0], [129.018097, 166.0], [142.407806, 118.0], [163.059494, 330.0], [164.752502, 132.0], [195.049698, 474.0], [195.085495, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: vanillic acid|4-hydroxy-3-methoxybenzoic acid (delta mass: 177.0357 Da; putative annotation: N/A; putative formula: C8H7N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_157NEG:scan:2961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335941", "EXTRACTSCAN": "14402", "SCANS": "14402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-3900000000-b849d0468f875557216c"}, "peaks": [[52.574699, 57.0], [68.998398, 66.0], [71.014198, 129.0], [73.6371, 57.0], [75.0093, 116.0], [81.528702, 76.0], [83.724602, 59.0], [85.030197, 596.0], [86.033302, 273.0], [87.009399, 91.0], [95.014397, 186.0], [95.992599, 63.0], [96.017899, 158.0], [99.0093, 174.0], [102.195602, 67.0], [108.022301, 267.0], [109.025703, 219.0], [113.025398, 810.0], [114.028801, 444.0], [117.020103, 101.0], [123.045998, 106.0], [124.0494, 117.0], [129.020096, 92.0], [130.023605, 63.0], [145.9319, 115.0], [152.013, 602.0], [153.016296, 463.0], [153.022003, 100.0], [167.036407, 933.0], [168.039795, 999.0], [177.316803, 69.0], [185.886002, 103.0], [191.919296, 67.0], [196.121094, 72.0], [212.402496, 61.0], [229.8759, 88.0], [258.108002, 69.0], [272.174713, 95.0], [276.532898, 66.0], [344.072906, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: vanillic acid|4-hydroxy-3-methoxybenzoic acid (delta mass: 176.0322 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335942", "EXTRACTSCAN": "14403", "SCANS": "14403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-3900000000-91252d0fc3c5182d4983"}, "peaks": [[50.364201, 58.0], [52.141701, 64.0], [52.1693, 53.0], [55.777802, 60.0], [62.220501, 54.0], [70.084198, 81.0], [71.014, 83.0], [77.573997, 55.0], [85.0299, 543.0], [95.014198, 179.0], [96.960701, 75.0], [99.009201, 87.0], [108.022102, 123.0], [113.025101, 999.0], [115.004204, 62.0], [119.126701, 71.0], [123.045898, 125.0], [131.338806, 63.0], [132.903595, 76.0], [137.061996, 70.0], [140.135696, 55.0], [141.721802, 62.0], [151.772598, 64.0], [152.012405, 304.0], [167.035904, 696.0], [168.983795, 123.0], [172.992401, 116.0], [173.474594, 224.0], [175.025894, 127.0], [241.082596, 55.0], [243.078201, 59.0], [271.017303, 97.0], [281.021088, 67.0], [306.9935, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 170.0672 Da; putative annotation: N/A; putative formula: C3H6N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098374_n:scan:1049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335943", "EXTRACTSCAN": "14404", "SCANS": "14404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mie-6902100000-2c95300264e9441f5cbc"}, "peaks": [[55.109001, 267.0], [58.676102, 218.0], [59.012199, 738.0], [68.4617, 256.0], [71.012299, 352.0], [89.022903, 999.0], [90.847702, 290.0], [96.7407, 269.0], [101.022697, 431.0], [102.284798, 251.0], [113.023102, 772.0], [131.033203, 278.0], [149.045105, 490.0], [153.018799, 490.0], [167.494797, 342.0], [169.050598, 394.0], [183.029495, 340.0], [195.065796, 300.0], [197.045502, 860.0], [258.109589, 319.0], [341.09021, 876.0], [354.612396, 311.0], [406.9039, 321.0], [465.227814, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-METHYLTYRAMINE (delta mass: 87.9797 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2H_FPool_Neg:scan:168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335944", "EXTRACTSCAN": "14405", "SCANS": "14405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0910000000-f5f10120c8ea5277d74a"}, "peaks": [[59.013699, 41.0], [66.035004, 25.0], [72.993103, 12.0], [73.029602, 12.0], [79.957298, 24.0], [80.050797, 13.0], [80.965202, 54.0], [94.0299, 51.0], [97.029503, 12.0], [106.066299, 154.0], [107.037697, 27.0], [108.045502, 231.0], [120.045502, 14.0], [121.053299, 20.0], [122.061302, 125.0], [122.069801, 12.0], [123.081596, 15.0], [128.0354, 13.0], [132.081696, 44.0], [134.060898, 53.0], [135.068893, 17.0], [136.040497, 15.0], [138.055801, 37.0], [148.076599, 41.0], [149.060898, 12.0], [150.001801, 14.0], [150.055496, 237.0], [150.065002, 30.0], [150.092407, 999.0], [151.076004, 12.0], [152.036194, 22.0], [152.072296, 29.0], [164.071793, 23.0], [166.050903, 20.0], [166.087204, 17.0], [167.070602, 13.0], [176.0345, 14.0], [176.071503, 245.0], [194.046906, 59.0], [194.082108, 646.0], [194.119293, 19.0], [220.061005, 68.0], [238.009094, 18.0], [238.043198, 55.0], [238.071594, 433.0], [238.106506, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 72.02 Da; putative annotation: 3-Hydroxypropanoic acid; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_2_NEG_C18:scan:13208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335945", "EXTRACTSCAN": "14406", "SCANS": "14406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9000000000-936d6e4d4886dc716f3d"}, "peaks": [[55.0187, 76.0], [57.034302, 168.0], [59.013599, 942.0], [59.0172, 28.0], [68.646698, 23.0], [69.034401, 38.0], [71.013603, 272.0], [72.992798, 25.0], [73.029297, 999.0], [78.427803, 20.0], [81.034302, 60.0], [83.013603, 73.0], [85.029297, 419.0], [87.008499, 28.0], [89.0243, 51.0], [104.987, 34.0], [113.024902, 21.0], [118.966202, 42.0], [131.034897, 73.0], [132.982193, 36.0], [161.045898, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 144.0424 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:ck-dda:scan:4555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335946", "EXTRACTSCAN": "14407", "SCANS": "14407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9711000000-bb1cee421a1062d0bc1a"}, "peaks": [[51.876598, 32.0], [53.9491, 44.0], [55.0173, 84.0], [57.179001, 31.0], [59.0126, 756.0], [63.336201, 35.0], [71.012604, 751.0], [73.028198, 220.0], [83.0121, 167.0], [85.028198, 371.0], [87.007401, 192.0], [89.023201, 414.0], [91.410698, 52.0], [94.019501, 36.0], [95.012398, 54.0], [97.028198, 65.0], [99.007202, 112.0], [101.0233, 999.0], [102.250397, 35.0], [113.023399, 419.0], [119.033798, 194.0], [126.7313, 41.0], [143.0336, 122.0], [159.028198, 62.0], [161.044693, 832.0], [179.056107, 77.0], [193.740204, 41.0], [221.066498, 172.0], [226.182999, 40.0], [263.077698, 85.0], [278.430908, 42.0], [299.73761, 44.0], [308.590607, 41.0], [323.098389, 694.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 496.2696 Da; putative annotation: 10-Hydroxy-2,4b,8-trimethyl-2-(2-((3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)ethyl)dodecahydro-4a,10a-epoxyphenanthrene-8-carboxylic acid; putative formula: C26H40O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335947", "EXTRACTSCAN": "14408", "SCANS": "14408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mdr-9800102000-6ec2f5a171822cc53279"}, "peaks": [[50.920101, 33.0], [59.012901, 844.0], [59.7243, 41.0], [65.355698, 37.0], [71.012901, 670.0], [73.028603, 408.0], [74.839401, 35.0], [82.7509, 36.0], [83.012901, 102.0], [85.028603, 333.0], [89.023598, 463.0], [91.760399, 35.0], [95.0131, 42.0], [97.028702, 85.0], [99.008003, 65.0], [101.023598, 999.0], [103.039101, 238.0], [111.704697, 37.0], [113.023598, 396.0], [115.039299, 42.0], [117.310204, 36.0], [119.034103, 119.0], [131.034302, 43.0], [143.033997, 100.0], [145.050095, 42.0], [147.559906, 41.0], [149.096405, 64.0], [155.384201, 38.0], [159.029404, 99.0], [161.044907, 578.0], [163.060501, 170.0], [184.637802, 35.0], [243.768494, 39.0], [247.081894, 49.0], [296.710999, 41.0], [303.511292, 152.0], [343.175995, 89.0], [465.2854, 151.0], [483.297485, 266.0], [503.65329, 44.0], [611.34082, 192.0], [629.354919, 596.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hexyl 6-O-pentopyranosylhexopyranoside (delta mass: 102.0317 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-3-E137_IR002__203:scan:1382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335948", "EXTRACTSCAN": "14409", "SCANS": "14409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9200000000-8d0369550fb74a4f1a3f"}, "peaks": [[52.287899, 57.0], [54.881001, 60.0], [59.012199, 999.0], [61.9865, 261.0], [63.267899, 64.0], [71.012299, 786.0], [71.0158, 110.0], [73.027901, 327.0], [74.4058, 68.0], [83.011803, 215.0], [85.028, 398.0], [85.482597, 64.0], [85.999001, 77.0], [87.007004, 320.0], [89.023102, 97.0], [89.971497, 78.0], [91.034897, 61.0], [92.056702, 178.0], [93.983002, 62.0], [99.006798, 98.0], [101.022797, 611.0], [113.022797, 137.0], [115.239998, 63.0], [125.090302, 72.0], [144.616592, 75.0], [161.044601, 68.0], [201.113098, 88.0], [205.225403, 96.0], [226.014893, 65.0], [236.992203, 73.0], [285.084595, 81.0], [323.598602, 81.0], [334.141815, 80.0], [334.212585, 71.0], [367.958893, 69.0], [437.203491, 140.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 144.042 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335949", "EXTRACTSCAN": "14410", "SCANS": "14410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-dfef094886a6eb6badc6"}, "peaks": [[63.007702, 58.0], [64.554497, 54.0], [65.337898, 48.0], [71.012199, 151.0], [72.370796, 58.0], [78.827499, 62.0], [85.028099, 300.0], [85.1688, 56.0], [87.220901, 54.0], [93.033401, 60.0], [95.012497, 94.0], [101.022903, 139.0], [104.175499, 63.0], [109.028503, 76.0], [112.351601, 55.0], [113.023102, 407.0], [123.044098, 139.0], [133.430801, 52.0], [137.022995, 143.0], [150.031296, 310.0], [151.038895, 999.0], [158.1129, 53.0], [209.414398, 58.0], [313.092804, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 328.117 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097166_n:scan:580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335950", "EXTRACTSCAN": "14411", "SCANS": "14411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02h9-5901000000-b2bee9252ed63f60a4fa"}, "peaks": [[59.012501, 230.0], [61.5028, 77.0], [71.012299, 555.0], [73.028, 153.0], [74.049599, 98.0], [85.027802, 107.0], [89.022797, 293.0], [101.022903, 342.0], [113.022903, 373.0], [153.018097, 135.0], [161.043503, 214.0], [168.041702, 610.0], [183.065506, 999.0], [294.647705, 99.0], [332.9245, 106.0], [361.321808, 121.0], [374.0242, 105.0], [382.990204, 113.0], [393.719513, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 268.0263 Da; putative annotation: N/A; putative formula: C9H16O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335951", "EXTRACTSCAN": "14412", "SCANS": "14412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5951000000-2fbe24a892bfd2fe15e5"}, "peaks": [[57.8489, 108.0], [58.743099, 83.0], [59.013401, 89.0], [59.155102, 99.0], [62.175098, 87.0], [62.5168, 86.0], [65.915703, 91.0], [68.717003, 93.0], [85.029198, 147.0], [89.773598, 114.0], [95.747398, 94.0], [100.899002, 92.0], [103.003601, 187.0], [113.0242, 999.0], [156.149506, 118.0], [167.035904, 139.0], [175.024994, 274.0], [197.552399, 111.0], [204.805695, 132.0], [223.060501, 126.0], [233.391403, 113.0], [246.991898, 122.0], [252.389496, 122.0], [267.088013, 266.0], [290.185913, 105.0], [291.817505, 125.0], [324.819305, 129.0], [399.091705, 109.0], [443.124115, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091900:14494_18NAVY37_BLOOD_17_EDTA_neg_89:scan:622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335952", "EXTRACTSCAN": "14413", "SCANS": "14413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-a19f07880e8e5b91e74c"}, "peaks": [[60.321999, 13.0], [62.888599, 14.0], [63.9193, 13.0], [67.009697, 15.0], [72.370102, 18.0], [103.057098, 16.0], [104.285004, 15.0], [119.621201, 18.0], [134.061096, 153.0], [135.696304, 16.0], [178.050995, 999.0], [178.067001, 35.0], [178.084793, 17.0], [196.150208, 15.0], [218.031403, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 302.043 Da; putative annotation: N/A; putative formula: C15H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-ACR12b:scan:6810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335953", "EXTRACTSCAN": "14414", "SCANS": "14414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7904200000-254ba946b08b241aa4ff"}, "peaks": [[54.510101, 31.0], [58.004501, 37.0], [58.688599, 34.0], [59.012199, 342.0], [62.054699, 32.0], [62.489399, 30.0], [71.012199, 791.0], [72.452904, 39.0], [73.028, 171.0], [83.012299, 59.0], [85.027901, 246.0], [87.006897, 55.0], [89.022697, 507.0], [92.1903, 85.0], [99.007202, 95.0], [101.022797, 895.0], [113.022903, 533.0], [119.033302, 286.0], [122.597702, 36.0], [124.327103, 32.0], [131.033401, 43.0], [142.669601, 41.0], [143.033905, 106.0], [151.001999, 59.0], [159.0289, 118.0], [161.044403, 578.0], [178.997101, 42.0], [179.054993, 89.0], [183.137894, 125.0], [230.514404, 41.0], [255.029007, 43.0], [255.196198, 75.0], [271.024902, 153.0], [300.027313, 999.0], [301.03479, 452.0], [417.249786, 549.0], [463.087585, 271.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 148.0525 Da; putative annotation: N/A; putative formula: C9H8O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201905_SW_2602_neg:scan:4857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335954", "EXTRACTSCAN": "14415", "SCANS": "14415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9700000000-23781648f69fac372488"}, "peaks": [[55.018299, 23.0], [57.034, 28.0], [59.013302, 342.0], [71.013496, 999.0], [71.0242, 13.0], [72.992798, 16.0], [73.029198, 368.0], [75.0084, 22.0], [83.013603, 91.0], [85.029297, 396.0], [87.008598, 36.0], [89.0243, 55.0], [95.013802, 65.0], [97.029404, 24.0], [99.008698, 142.0], [101.0243, 664.0], [113.0243, 585.0], [118.903999, 560.0], [125.0242, 27.0], [129.019302, 16.0], [143.034805, 31.0], [159.0298, 98.0], [161.045395, 221.0], [177.128296, 24.0], [189.040497, 16.0], [203.107605, 17.0], [203.143997, 14.0], [221.118393, 35.0], [221.154404, 18.0], [247.133804, 21.0], [265.108185, 30.0], [265.144104, 51.0], [309.098389, 40.0], [309.134094, 95.0], [309.169098, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 248.9144 Da; putative annotation: N/A; putative formula: C6H4NO2PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "560.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:10646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335955", "EXTRACTSCAN": "14416", "SCANS": "14416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0309-5914000000-2d4e53652f3771e74b08"}, "peaks": [[50.119301, 63.0], [59.013, 194.0], [59.583599, 61.0], [60.096199, 66.0], [65.5383, 67.0], [70.744003, 66.0], [71.013199, 224.0], [74.438797, 72.0], [76.519897, 70.0], [83.049698, 469.0], [87.0084, 69.0], [89.023903, 299.0], [93.572304, 78.0], [101.024399, 100.0], [109.028999, 82.0], [113.024597, 116.0], [114.8657, 75.0], [119.035103, 80.0], [121.029404, 329.0], [125.024399, 396.0], [131.266403, 74.0], [147.029907, 83.0], [169.014099, 999.0], [170.017303, 152.0], [189.091904, 491.0], [205.087204, 182.0], [275.020691, 92.0], [289.627686, 74.0], [300.998688, 420.0], [302.003204, 111.0], [311.128815, 643.0], [313.037811, 79.0], [318.624207, 88.0], [513.377197, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 90.0635 Da; putative annotation: N/A; putative formula: H6N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S3-0803-NEG:scan:1676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335956", "EXTRACTSCAN": "14417", "SCANS": "14417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9220000000-18d43925484430213247"}, "peaks": [[78.961502, 321.0], [96.972702, 999.0], [97.031502, 14.0], [97.994202, 14.0], [101.027298, 11.0], [110.027802, 11.0], [138.985794, 87.0], [169.000198, 36.0], [199.007599, 228.0], [200.067703, 29.0], [229.018997, 45.0], [289.042908, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 440.3197 Da; putative annotation: N/A; putative formula: C31H40N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_CSHneg_Sa_16:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335957", "EXTRACTSCAN": "14418", "SCANS": "14418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-2922ecbf5064e073ea36"}, "peaks": [[93.033203, 30.0], [117.032997, 19.0], [134.035904, 333.0], [137.0224, 131.0], [149.058594, 61.0], [155.0336, 29.0], [173.044205, 18.0], [193.048996, 999.0], [193.068802, 34.0], [203.056595, 21.0], [283.262695, 20.0], [283.786804, 17.0], [457.315186, 61.0], [604.239014, 19.0], [633.368591, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 274.1206 Da; putative annotation: N/A; putative formula: C16H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335958", "EXTRACTSCAN": "14419", "SCANS": "14419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-8930100000-c55f5801c8639ddf86ad"}, "peaks": [[57.033401, 242.0], [58.995899, 187.0], [59.012798, 632.0], [63.264301, 167.0], [71.012802, 353.0], [72.992104, 530.0], [73.028603, 504.0], [73.805801, 207.0], [75.0075, 298.0], [81.033699, 246.0], [83.012703, 242.0], [83.048798, 224.0], [85.028099, 325.0], [87.007599, 613.0], [93.033302, 201.0], [97.028297, 323.0], [109.028603, 287.0], [109.065804, 246.0], [109.390198, 181.0], [111.044403, 329.0], [112.984596, 201.0], [113.023102, 228.0], [115.039299, 258.0], [115.919998, 203.0], [116.927498, 309.0], [123.043503, 369.0], [126.180397, 201.0], [134.059006, 194.0], [135.044098, 214.0], [137.059601, 195.0], [149.697098, 185.0], [153.055405, 225.0], [161.060699, 211.0], [165.055405, 203.0], [165.091507, 226.0], [175.076508, 239.0], [175.183304, 194.0], [177.091202, 242.0], [189.0914, 328.0], [201.092896, 220.0], [203.072006, 254.0], [225.682602, 326.0], [227.106796, 240.0], [229.085297, 274.0], [245.082108, 205.0], [271.099304, 221.0], [273.113098, 218.0], [301.108887, 231.0], [317.443909, 221.0], [467.152588, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 688.2491 Da; putative annotation: N/A; putative formula: C34H44N2O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335959", "EXTRACTSCAN": "14420", "SCANS": "14420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-6932210000-7438e411704de9393fc8"}, "peaks": [[59.012699, 289.0], [71.012802, 687.0], [73.028198, 66.0], [85.028503, 208.0], [87.007401, 73.0], [89.023399, 415.0], [101.0233, 189.0], [113.023399, 999.0], [128.033905, 97.0], [131.034103, 546.0], [137.023407, 36.0], [149.044495, 157.0], [165.811401, 42.0], [177.075897, 120.0], [179.071396, 36.0], [187.078506, 37.0], [191.055405, 95.0], [192.109497, 40.0], [203.055206, 124.0], [221.123703, 80.0], [233.065796, 44.0], [245.066406, 86.0], [263.077393, 217.0], [273.784912, 41.0], [274.012512, 49.0], [291.107697, 176.0], [309.11911, 509.0], [335.098114, 55.0], [347.893494, 37.0], [392.191193, 42.0], [395.117615, 78.0], [405.138, 65.0], [423.094391, 39.0], [423.150604, 273.0], [441.160309, 268.0], [555.194824, 93.0], [573.200317, 164.0], [594.45752, 41.0], [705.243225, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNITOL (delta mass: 208.1101 Da; putative annotation: N/A; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335960", "EXTRACTSCAN": "14421", "SCANS": "14421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-4933000000-7dc1d4b7c04478d70ed8"}, "peaks": [[51.520401, 37.0], [52.774101, 40.0], [59.012798, 482.0], [61.987301, 316.0], [71.012901, 311.0], [74.023804, 209.0], [85.028297, 56.0], [87.0075, 46.0], [88.039597, 42.0], [89.023499, 640.0], [101.023399, 350.0], [101.710403, 49.0], [110.024002, 52.0], [113.023499, 189.0], [114.054901, 68.0], [119.034103, 359.0], [124.0495, 44.0], [127.050003, 83.0], [128.034302, 120.0], [131.034607, 59.0], [135.030304, 369.0], [149.096802, 46.0], [162.055298, 142.0], [163.058502, 102.0], [163.087097, 75.0], [164.071106, 317.0], [164.0896, 66.0], [180.065903, 763.0], [181.069397, 627.0], [181.097305, 78.0], [191.082703, 77.0], [209.117493, 637.0], [225.107101, 83.0], [227.103607, 148.0], [227.140305, 150.0], [233.131195, 72.0], [234.133102, 105.0], [247.1091, 171.0], [248.112305, 293.0], [253.047195, 58.0], [278.123993, 64.0], [301.158112, 86.0], [309.145813, 47.0], [345.164215, 257.0], [389.073608, 97.0], [389.178986, 999.0], [389.267395, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORADRENALINE (delta mass: 69.9689 Da; putative annotation: N/A; putative formula: C2H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335961", "EXTRACTSCAN": "14422", "SCANS": "14422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0910000000-bf6bf7220023871c6205"}, "peaks": [[58.683498, 34.0], [89.0233, 81.0], [90.026604, 35.0], [123.031601, 999.0], [123.041199, 78.0], [124.039299, 69.0], [147.956604, 134.0], [150.054993, 313.0], [161.272003, 35.0], [165.054398, 66.0], [166.058807, 144.0], [176.107605, 37.0], [181.076904, 42.0], [191.867203, 40.0], [194.044998, 360.0], [194.082108, 55.0], [194.118301, 372.0], [220.099792, 43.0], [221.184601, 41.0], [238.036194, 78.0], [238.072205, 85.0], [238.108398, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 322.1733 Da; putative annotation: N/A; putative formula: C15H31O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335962", "EXTRACTSCAN": "14423", "SCANS": "14423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9i-8934020000-73a4f7c0af462c05c266"}, "peaks": [[59.013, 402.0], [71.012802, 350.0], [73.028503, 109.0], [75.008102, 154.0], [87.007896, 813.0], [89.023399, 860.0], [93.0457, 93.0], [97.028801, 136.0], [101.023598, 501.0], [105.018501, 129.0], [113.023697, 329.0], [119.034203, 211.0], [128.034393, 293.0], [129.018097, 141.0], [131.034103, 150.0], [141.018799, 124.0], [143.035294, 136.0], [149.0448, 155.0], [149.990402, 88.0], [159.029495, 119.0], [161.045197, 335.0], [179.055496, 324.0], [202.082108, 117.0], [213.126297, 97.0], [221.067093, 367.0], [231.135101, 424.0], [233.650497, 100.0], [268.955292, 106.0], [331.163513, 146.0], [339.118988, 133.0], [343.274414, 99.0], [375.153015, 999.0], [411.137787, 128.0], [421.184998, 104.0], [501.147186, 905.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 171.0533 Da; putative annotation: N/A; putative formula: C7H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:2199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335963", "EXTRACTSCAN": "14424", "SCANS": "14424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5941000000-fbbe345270975a33294a"}, "peaks": [[59.012798, 999.0], [71.012802, 300.0], [84.244904, 84.0], [85.418198, 81.0], [87.007599, 173.0], [89.0233, 459.0], [92.093597, 80.0], [100.0392, 102.0], [101.0233, 202.0], [104.811401, 86.0], [112.375298, 82.0], [116.034203, 95.0], [126.202599, 74.0], [128.0345, 784.0], [140.034393, 229.0], [142.050201, 197.0], [148.275803, 82.0], [187.108093, 518.0], [188.056, 320.0], [188.092407, 141.0], [188.110794, 715.0], [202.088303, 109.0], [221.067703, 168.0], [223.748993, 125.0], [247.026398, 85.0], [259.130493, 131.0], [260.093597, 575.0], [260.133514, 612.0], [350.108795, 434.0], [350.18399, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 519.5024 Da; putative annotation: N/A; putative formula: C34H65NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.558000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC101:scan:4683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335964", "EXTRACTSCAN": "14425", "SCANS": "14425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y7-9300012000-7b14eed588ec3f921346"}, "peaks": [[50.2682, 154.0], [59.012199, 745.0], [60.349602, 138.0], [68.994003, 175.0], [71.012299, 700.0], [76.005699, 162.0], [81.172997, 146.0], [85.129799, 164.0], [89.022903, 414.0], [91.902199, 538.0], [91.908501, 841.0], [101.022903, 246.0], [112.9841, 909.0], [113.022797, 208.0], [119.0336, 191.0], [407.651398, 214.0], [425.980713, 167.0], [536.507874, 354.0], [570.384216, 195.0], [698.558472, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 280.0594 Da; putative annotation: N/A; putative formula: C14H16O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:3055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335965", "EXTRACTSCAN": "14426", "SCANS": "14426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1921100000-17d2fe5938abe5ac395f"}, "peaks": [[63.022598, 14.0], [65.0019, 277.0], [65.005402, 13.0], [83.012497, 113.0], [105.033302, 11.0], [107.012398, 241.0], [109.028, 17.0], [121.027702, 16.0], [122.035599, 20.0], [123.043701, 112.0], [124.015099, 68.0], [125.022903, 209.0], [133.028107, 46.0], [135.043396, 31.0], [137.023407, 12.0], [149.022903, 22.0], [150.030899, 210.0], [151.002304, 999.0], [151.038498, 179.0], [151.050095, 12.0], [152.009995, 124.0], [153.018097, 21.0], [169.013199, 46.0], [174.031204, 13.0], [175.039001, 48.0], [176.010498, 12.0], [177.0186, 38.0], [178.997406, 157.0], [179.0121, 12.0], [199.039093, 32.0], [211.040207, 11.0], [214.026001, 17.0], [217.050293, 19.0], [241.049896, 23.0], [242.022003, 18.0], [243.0289, 20.0], [259.023712, 18.0], [259.060913, 12.0], [271.023987, 84.0], [285.040192, 487.0], [287.019592, 58.0], [287.151215, 19.0], [297.097412, 66.0], [302.042908, 38.0], [303.050812, 281.0], [316.02179, 143.0], [323.076202, 36.0], [431.099701, 19.0], [449.065887, 97.0], [449.110199, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 36:5 (delta mass: 805.5606 Da; putative annotation: N/A; putative formula: C48H75N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1542.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S05:scan:3382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335966", "EXTRACTSCAN": "14427", "SCANS": "14427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0042000900-0664b4258d65d4670750"}, "peaks": [[140.011795, 37.0], [196.0383, 34.0], [203.181107, 20.0], [255.2332, 443.0], [256.234802, 13.0], [257.227692, 94.0], [300.959198, 18.0], [301.217896, 329.0], [302.222687, 13.0], [452.280609, 35.0], [674.527771, 15.0], [736.493408, 999.0], [737.497986, 104.0], [1542.051636, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 352.1881 Da; putative annotation: N/A; putative formula: C19H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:11469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335967", "EXTRACTSCAN": "14428", "SCANS": "14428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m5v-6901000000-f64c22583a6e0196148c"}, "peaks": [[51.8806, 93.0], [59.013302, 745.0], [59.3839, 92.0], [60.198799, 100.0], [62.9566, 83.0], [71.013496, 641.0], [73.029099, 125.0], [89.0242, 999.0], [91.911903, 131.0], [91.914398, 248.0], [101.0243, 552.0], [112.985802, 451.0], [113.024597, 404.0], [119.035004, 259.0], [119.659203, 101.0], [131.035004, 826.0], [133.672806, 95.0], [134.055099, 101.0], [149.045502, 705.0], [155.940308, 102.0], [161.045593, 238.0], [180.909195, 98.0], [191.056198, 598.0], [201.1082, 104.0], [213.601395, 95.0], [270.701599, 101.0], [326.242615, 109.0], [327.217712, 175.0], [343.395111, 120.0], [353.196289, 304.0], [354.881409, 114.0], [392.61499, 121.0], [464.006287, 121.0], [498.595703, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 206.0793 Da; putative annotation: N/A; putative formula: C8H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:9922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335968", "EXTRACTSCAN": "14429", "SCANS": "14429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7l-9532100000-3245d52deef81489bb90"}, "peaks": [[51.230499, 150.0], [51.875301, 154.0], [54.7701, 186.0], [56.2477, 189.0], [56.962502, 198.0], [59.013, 186.0], [60.657398, 205.0], [65.611198, 173.0], [71.013397, 189.0], [74.889801, 181.0], [76.195099, 200.0], [77.446701, 190.0], [78.066597, 211.0], [78.536201, 163.0], [79.420197, 191.0], [83.049698, 498.0], [86.141502, 224.0], [91.913803, 337.0], [94.742401, 194.0], [110.910599, 222.0], [119.609398, 200.0], [121.029602, 365.0], [125.024002, 196.0], [138.811798, 208.0], [140.534195, 230.0], [151.509796, 213.0], [169.014404, 455.0], [176.4366, 222.0], [191.582397, 260.0], [205.087097, 999.0], [223.910202, 239.0], [240.377701, 263.0], [327.123505, 505.0], [328.128998, 276.0], [384.342194, 238.0], [433.804688, 278.0], [488.00769, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propane-1,2,3-tricarboxylic acid - 40.0 eV (delta mass: 72.0206 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:6116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335969", "EXTRACTSCAN": "14430", "SCANS": "14430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9600000000-61c238e8851d66b2367b"}, "peaks": [[41.0005, 34.0], [43.017101, 13.0], [59.010101, 87.0], [69.029503, 999.0], [71.012299, 142.0], [85.025597, 34.0], [87.040802, 49.0], [89.020103, 167.0], [113.019096, 297.0], [114.999901, 27.0], [131.027802, 20.0], [156.538696, 13.0], [157.006805, 758.0], [168.974197, 13.0], [175.025101, 34.0], [203.019302, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 411.4331 Da; putative annotation: N/A; putative formula: C24H53N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P1:scan:6049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335970", "EXTRACTSCAN": "14431", "SCANS": "14431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-13edb2c7342088a5b3b7"}, "peaks": [[255.216705, 463.0], [255.226898, 434.0], [255.229401, 394.0], [255.231903, 999.0], [255.234497, 417.0], [255.237, 422.0], [255.237, 463.0], [256.095795, 297.0], [256.235687, 234.0], [256.23819, 137.0], [256.23819, 451.0], [272.159393, 531.0], [562.112122, 57.0], [607.622314, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 27.9954 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:29:scan:400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335971", "EXTRACTSCAN": "14432", "SCANS": "14432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8900400000-5bdf1daaa6d13007853d"}, "peaks": [[71.014099, 518.0], [72.9935, 49.0], [73.0298, 43.0], [75.009102, 18.0], [83.014397, 37.0], [85.030098, 156.0], [87.009201, 83.0], [89.025101, 661.0], [95.014702, 94.0], [97.030502, 22.0], [99.009697, 48.0], [101.025497, 484.0], [113.025803, 528.0], [119.035896, 264.0], [125.025002, 14.0], [131.035294, 42.0], [137.101501, 11.0], [143.034698, 108.0], [149.044998, 17.0], [161.044601, 176.0], [179.054306, 196.0], [221.065308, 108.0], [305.088013, 18.0], [323.099915, 78.0], [485.151703, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 314.0999 Da; putative annotation: N/A; putative formula: C14H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335972", "EXTRACTSCAN": "14433", "SCANS": "14433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9840300000-caa288900b87f23ea766"}, "peaks": [[59.013199, 999.0], [68.997704, 42.0], [71.013397, 103.0], [72.992699, 19.0], [85.029198, 58.0], [87.008301, 14.0], [89.0242, 257.0], [101.024399, 272.0], [107.3806, 12.0], [110.201599, 11.0], [113.024399, 86.0], [119.035103, 134.0], [125.024597, 13.0], [135.009293, 15.0], [138.628494, 12.0], [143.034897, 31.0], [149.044998, 12.0], [161.045898, 67.0], [163.039902, 14.0], [167.034302, 12.0], [169.050705, 106.0], [179.056107, 394.0], [185.045502, 268.0], [192.796997, 11.0], [221.045105, 11.0], [239.055801, 54.0], [239.093399, 14.0], [249.0802, 46.0], [253.072205, 66.0], [267.087189, 39.0], [271.082306, 453.0], [271.112091, 22.0], [281.066589, 14.0], [295.083588, 16.0], [313.092804, 40.0], [343.100586, 20.0], [380.539215, 12.0], [401.105591, 12.0], [433.134491, 161.0], [433.235901, 14.0], [447.74881, 12.0], [493.155701, 347.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 282.184 Da; putative annotation: N/A; putative formula: C17H30O-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F8:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335973", "EXTRACTSCAN": "14434", "SCANS": "14434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-4940000000-af81f03fd3b74577e62e"}, "peaks": [[56.509102, 42.0], [57.033798, 52.0], [59.013199, 261.0], [71.013397, 309.0], [73.0289, 141.0], [83.013603, 74.0], [85.029198, 176.0], [89.0243, 92.0], [97.0299, 56.0], [99.008698, 57.0], [99.045097, 88.0], [101.024498, 392.0], [113.024498, 200.0], [123.082397, 64.0], [125.061302, 60.0], [125.097198, 395.0], [131.035095, 398.0], [137.097397, 58.0], [139.113403, 64.0], [148.667694, 51.0], [155.108002, 287.0], [161.045593, 221.0], [187.098602, 321.0], [201.112793, 64.0], [234.065201, 125.0], [291.181793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 368.1472 Da; putative annotation: N/A; putative formula: C18H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097063_n:scan:900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335974", "EXTRACTSCAN": "14435", "SCANS": "14435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9432040000-c30c0e0833240e56a3ab"}, "peaks": [[57.032902, 133.0], [57.467201, 133.0], [59.012501, 727.0], [71.012398, 491.0], [72.991402, 132.0], [74.113602, 157.0], [89.023003, 428.0], [101.023201, 184.0], [106.657799, 157.0], [131.627701, 142.0], [138.477905, 148.0], [160.062607, 162.0], [167.069702, 190.0], [197.046204, 226.0], [211.095993, 242.0], [234.126602, 157.0], [248.029907, 148.0], [291.124115, 174.0], [294.388702, 167.0], [308.127686, 168.0], [367.14151, 416.0], [499.181091, 238.0], [517.193909, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 332.1266 Da; putative annotation: N/A; putative formula: C11H20N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_36_HILICneg:scan:5786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335975", "EXTRACTSCAN": "14436", "SCANS": "14436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0909-8829010000-64ddf0e590561c0ead26"}, "peaks": [[59.014, 374.0], [71.013901, 175.0], [81.074699, 128.0], [85.0299, 424.0], [95.014397, 167.0], [99.009598, 172.0], [100.7631, 142.0], [113.024498, 999.0], [175.026306, 325.0], [186.615097, 122.0], [213.822403, 137.0], [286.048706, 333.0], [301.073212, 461.0], [305.840088, 124.0], [316.097687, 605.0], [331.118591, 272.0], [398.974091, 137.0], [475.032806, 145.0], [507.147095, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of vanillic acid sulfateacid lactone (delta mass: 269.9763 Da; putative annotation: N/A; putative formula: C11H11PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.968000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_16:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335976", "EXTRACTSCAN": "14437", "SCANS": "14437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-1790000000-742cce3fd83a4b1a0593"}, "peaks": [[61.746399, 15.0], [68.994698, 28.0], [79.9562, 35.0], [96.958801, 121.0], [112.984398, 110.0], [123.043701, 27.0], [152.009995, 43.0], [167.033905, 828.0], [167.069305, 15.0], [168.037704, 29.0], [203.001007, 67.0], [224.9832, 43.0], [241.948303, 17.0], [246.991104, 999.0], [247.9944, 35.0], [268.972809, 146.0], [282.746307, 11.0], [516.293213, 51.0], [516.979614, 18.0], [517.307678, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU110652 Methylparaben|methyl 4-hydroxybenzoate (delta mass: 71.9843 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:3258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335977", "EXTRACTSCAN": "14438", "SCANS": "14438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-1900000000-378db3deb92a2e683e4f"}, "peaks": [[87.007301, 76.0], [91.017502, 52.0], [92.025299, 27.0], [92.9944, 19.0], [93.033096, 246.0], [95.012604, 33.0], [95.023804, 12.0], [107.048798, 154.0], [108.020302, 65.0], [109.027802, 14.0], [111.007698, 18.0], [116.994301, 14.0], [119.012497, 40.0], [119.048302, 10.0], [121.028198, 497.0], [123.043602, 45.0], [133.028503, 29.0], [135.044098, 132.0], [135.054092, 14.0], [136.015503, 72.0], [139.002396, 68.0], [147.007706, 143.0], [149.023499, 57.0], [149.059692, 13.0], [151.039001, 999.0], [161.023193, 14.0], [163.002701, 61.0], [179.033905, 149.0], [179.070099, 20.0], [179.1185, 10.0], [182.988297, 16.0], [190.997803, 11.0], [191.034195, 25.0], [195.029297, 309.0], [223.024506, 142.0], [223.059799, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 86.976 Da; putative annotation: N/A; putative formula: C2HNOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_Blank01:scan:42317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335978", "EXTRACTSCAN": "14439", "SCANS": "14439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390000000-ed0b56b1a72a7731407c"}, "peaks": [[166.017105, 941.0], [195.023102, 819.0], [205.984497, 554.0], [205.984497, 999.0], [210.017197, 799.0], [225.989304, 477.0], [256.015991, 645.0], [256.023712, 406.0], [257.02121, 638.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 448.1014 Da; putative annotation: N/A; putative formula: C22H24O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:9610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335979", "EXTRACTSCAN": "14440", "SCANS": "14440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0109400000-50a03a460fb137e74720"}, "peaks": [[50.955502, 11.0], [54.682201, 10.0], [55.149899, 12.0], [67.799797, 13.0], [79.317703, 12.0], [88.370003, 13.0], [121.029404, 27.0], [141.498703, 13.0], [144.442703, 15.0], [151.003403, 132.0], [163.003204, 29.0], [178.998306, 112.0], [255.029907, 38.0], [259.123993, 15.0], [268.999207, 16.0], [271.024689, 36.0], [289.1987, 16.0], [300.011505, 15.0], [300.027191, 962.0], [301.034912, 999.0], [302.038696, 143.0], [367.155701, 15.0], [447.065002, 11.0], [447.092804, 756.0], [447.124298, 31.0], [448.096191, 178.0], [449.099487, 17.0], [458.725494, 16.0], [490.428101, 17.0], [568.229919, 17.0], [692.504822, 17.0], [841.068481, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:11171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335980", "EXTRACTSCAN": "14441", "SCANS": "14441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-8976000000-ea810c15fd79f4cac1d4"}, "peaks": [[52.907299, 66.0], [56.664799, 52.0], [60.205898, 64.0], [61.430302, 58.0], [61.987598, 302.0], [63.7435, 62.0], [65.112, 54.0], [65.362999, 59.0], [65.909302, 57.0], [67.983902, 69.0], [68.1353, 74.0], [76.626602, 73.0], [83.049599, 608.0], [84.695099, 67.0], [96.829498, 65.0], [122.353897, 77.0], [122.688797, 69.0], [130.983704, 132.0], [152.632294, 72.0], [158.978302, 405.0], [160.110992, 88.0], [160.976303, 98.0], [189.091995, 729.0], [189.134796, 83.0], [190.0961, 124.0], [211.073898, 999.0], [212.077499, 189.0], [274.631104, 86.0], [283.150085, 76.0], [295.134399, 257.0], [317.099213, 117.0], [317.115997, 647.0], [318.118713, 194.0], [325.201813, 84.0], [329.140808, 163.0], [335.1138, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 209.8954 Da; putative annotation: N/A; putative formula: C4H2O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:7027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335981", "EXTRACTSCAN": "14442", "SCANS": "14442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-7911000000-10ae638ab51d83e9a878"}, "peaks": [[59.012299, 754.0], [67.678101, 36.0], [68.746498, 44.0], [71.012299, 147.0], [72.991501, 212.0], [73.027702, 65.0], [75.007202, 364.0], [78.957497, 95.0], [85.027802, 164.0], [87.007202, 42.0], [89.022697, 185.0], [95.012299, 67.0], [96.967796, 54.0], [99.007004, 686.0], [100.898201, 40.0], [101.022697, 64.0], [103.002098, 113.0], [113.022598, 606.0], [113.9058, 39.0], [120.684502, 48.0], [131.033401, 95.0], [141.015106, 999.0], [142.145004, 37.0], [157.010193, 490.0], [157.084198, 192.0], [171.025406, 74.0], [175.022705, 146.0], [193.033707, 453.0], [196.977707, 47.0], [222.485107, 89.0], [223.018402, 71.0], [238.988098, 130.0], [239.088593, 115.0], [244.479996, 46.0], [293.005188, 104.0], [295.002106, 48.0], [349.776886, 41.0], [364.95639, 117.0], [366.9552, 341.0], [402.928497, 300.0], [403.156494, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 634.4117 Da; putative annotation: N/A; putative formula: C33H62O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.437000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335982", "EXTRACTSCAN": "14443", "SCANS": "14443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9511000000-755ee1c03a846cfd1336"}, "peaks": [[59.012798, 447.0], [59.830502, 132.0], [61.439701, 123.0], [70.608902, 140.0], [70.637802, 126.0], [70.6409, 175.0], [71.012802, 536.0], [72.992104, 542.0], [73.781097, 174.0], [74.469498, 156.0], [75.007797, 379.0], [76.432899, 149.0], [84.464401, 151.0], [85.028503, 814.0], [85.2649, 136.0], [87.007698, 209.0], [95.012901, 252.0], [99.007797, 234.0], [102.9561, 161.0], [103.070396, 191.0], [104.029297, 143.0], [112.984703, 305.0], [113.023499, 999.0], [130.375305, 129.0], [131.033997, 203.0], [155.090698, 150.0], [175.024399, 233.0], [193.035004, 492.0], [211.789093, 390.0], [231.262405, 171.0], [303.505493, 169.0], [323.945312, 164.0], [351.05719, 623.0], [400.020111, 147.0], [699.163086, 146.0], [739.783081, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 372.1515 Da; putative annotation: N/A; putative formula: C28H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335983", "EXTRACTSCAN": "14444", "SCANS": "14444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-0229014600-29b65092bcd23ebfdd3e"}, "peaks": [[122.030098, 50.0], [129.963806, 95.0], [135.042603, 220.0], [191.108002, 114.0], [201.088303, 77.0], [228.034698, 82.0], [229.045395, 93.0], [257.088104, 122.0], [295.134094, 95.0], [311.131714, 243.0], [313.145203, 699.0], [332.154999, 23.0], [371.157593, 47.0], [373.162689, 697.0], [384.684113, 30.0], [503.213501, 49.0], [515.244324, 87.0], [575.262207, 84.0], [609.431274, 92.0], [624.270203, 44.0], [625.271912, 184.0], [635.28833, 368.0], [685.301575, 204.0], [744.12439, 179.0], [744.227722, 43.0], [744.631104, 30.0], [745.325928, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Violaceol I (delta mass: 231.1435 Da; putative annotation: N/A; putative formula: C7H17N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_GE6_01_3224:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335984", "EXTRACTSCAN": "14445", "SCANS": "14445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0970000000-a8bc285ec8b45fd3cd25"}, "peaks": [[123.0439, 360.0], [137.024399, 476.0], [138.032898, 171.0], [139.037292, 179.0], [261.082489, 999.0], [491.200897, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 391.1668 Da; putative annotation: N/A; putative formula: C20H30N3O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335985", "EXTRACTSCAN": "14446", "SCANS": "14446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2930000000-861112b97b69aeb4351e"}, "peaks": [[55.017899, 33.0], [58.0289, 56.0], [59.012798, 276.0], [69.033401, 19.0], [71.012802, 58.0], [80.049103, 18.0], [83.012901, 65.0], [86.023598, 48.0], [89.023399, 127.0], [94.028702, 16.0], [95.615402, 15.0], [96.043999, 18.0], [97.0289, 20.0], [98.023598, 48.0], [98.060097, 30.0], [99.007698, 50.0], [100.039299, 710.0], [101.0233, 302.0], [112.039101, 87.0], [119.033997, 385.0], [124.028603, 19.0], [124.039398, 881.0], [124.049698, 33.0], [125.023697, 102.0], [127.038399, 20.0], [128.034393, 73.0], [134.829605, 20.0], [136.039597, 34.0], [138.054901, 15.0], [140.034195, 51.0], [142.050003, 267.0], [154.0495, 63.0], [160.059906, 21.0], [166.050201, 257.0], [177.095306, 103.0], [184.061005, 166.0], [200.055695, 33.0], [202.071503, 999.0], [202.102997, 17.0], [217.276901, 118.0], [262.091888, 17.0], [276.108398, 87.0], [303.290588, 30.0], [304.103394, 78.0], [344.156586, 22.0], [362.163788, 60.0], [405.151001, 291.0], [519.828613, 14.0], [530.199829, 27.0], [565.241821, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 134.0733 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_088:scan:1573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335986", "EXTRACTSCAN": "14447", "SCANS": "14447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9810000000-8a0672cebb6ea6707259"}, "peaks": [[57.033401, 956.0], [58.9874, 277.0], [59.012699, 999.0], [71.013, 396.0], [72.9916, 901.0], [73.028397, 474.0], [83.048798, 341.0], [85.028503, 729.0], [87.007202, 461.0], [87.0439, 350.0], [95.0495, 464.0], [101.0224, 363.0], [109.0644, 417.0], [111.044403, 353.0], [113.022003, 329.0], [121.064499, 401.0], [123.044601, 431.0], [128.353699, 327.0], [133.100998, 636.0], [135.080093, 520.0], [149.095596, 449.0], [151.074707, 401.0], [151.112106, 356.0], [175.076202, 331.0], [177.091003, 941.0], [203.106995, 407.0], [256.653595, 358.0], [327.115692, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 528.294 Da; putative annotation: N/A; putative formula: C30H45N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335987", "EXTRACTSCAN": "14448", "SCANS": "14448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-9720000000-7ba8a88f7c904ff64d67"}, "peaks": [[55.7575, 78.0], [55.7686, 85.0], [58.1161, 80.0], [59.012699, 667.0], [59.581001, 82.0], [63.1665, 83.0], [63.4893, 87.0], [68.077103, 78.0], [71.012802, 371.0], [71.516296, 83.0], [73.028397, 290.0], [83.012901, 105.0], [85.028503, 136.0], [85.508301, 96.0], [87.897003, 105.0], [89.0233, 400.0], [90.647797, 95.0], [91.388603, 95.0], [93.527603, 87.0], [95.0746, 84.0], [101.0233, 999.0], [113.0233, 291.0], [115.038902, 132.0], [118.3395, 92.0], [119.034103, 122.0], [131.034698, 109.0], [136.039703, 88.0], [143.033997, 136.0], [161.044601, 298.0], [161.2435, 86.0], [163.059601, 176.0], [189.737503, 80.0], [205.070999, 154.0], [219.303497, 103.0], [220.172897, 84.0], [237.292404, 88.0], [247.082001, 114.0], [274.450195, 100.0], [293.834808, 87.0], [334.376312, 89.0], [466.609497, 103.0], [522.832275, 96.0], [661.342712, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Azacytidine (delta mass: 67.9746 Da; putative annotation: N/A; putative formula: C3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_CX5T2:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335988", "EXTRACTSCAN": "14449", "SCANS": "14449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-f8d23bdebc9c75dfb842"}, "peaks": [[82.031097, 47.0], [110.025398, 400.0], [111.021896, 36.0], [130.966705, 159.0], [200.054398, 441.0], [221.067703, 77.0], [243.064499, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 180.0269 Da; putative annotation: N/A; putative formula: C5H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A7:scan:856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335989", "EXTRACTSCAN": "14450", "SCANS": "14450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1901000000-e6294247600eaf9477d6"}, "peaks": [[59.0131, 258.0], [71.013298, 138.0], [78.958397, 32.0], [89.024002, 287.0], [101.0242, 128.0], [113.024597, 138.0], [119.035103, 100.0], [121.0298, 42.0], [123.009399, 38.0], [123.872704, 35.0], [134.037201, 34.0], [135.045502, 105.0], [137.0242, 56.0], [146.037903, 117.0], [149.060593, 219.0], [150.032196, 527.0], [151.040405, 42.0], [153.056107, 78.0], [161.060699, 384.0], [164.048401, 69.0], [165.055603, 999.0], [166.063599, 60.0], [167.071304, 624.0], [167.438095, 36.0], [177.056503, 44.0], [177.917099, 35.0], [179.056595, 46.0], [179.071198, 880.0], [181.014999, 56.0], [182.022202, 94.0], [182.8815, 37.0], [183.030899, 97.0], [183.067398, 77.0], [193.001801, 35.0], [195.066101, 38.0], [197.0457, 374.0], [221.082397, 88.0], [241.071198, 33.0], [243.3517, 38.0], [261.112488, 152.0], [294.56131, 36.0], [315.127197, 47.0], [317.185608, 36.0], [326.066406, 60.0], [327.124298, 255.0], [341.087708, 330.0], [355.360992, 35.0], [399.665985, 32.0], [506.796692, 39.0], [525.161316, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 1006.4599 Da; putative annotation: N/A; putative formula: C46H71N8O13PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:1232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335990", "EXTRACTSCAN": "14451", "SCANS": "14451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-8900000000-f35f197790f74e677ac5"}, "peaks": [[50.685299, 76.0], [56.0928, 73.0], [59.012501, 999.0], [63.2649, 96.0], [71.012398, 636.0], [73.028099, 158.0], [85.028, 346.0], [87.007401, 248.0], [89.023003, 577.0], [101.023003, 644.0], [103.038696, 307.0], [107.882698, 82.0], [113.023102, 851.0], [115.038803, 118.0], [119.033501, 250.0], [127.038498, 137.0], [131.033997, 105.0], [143.033798, 214.0], [145.048706, 111.0], [150.904404, 86.0], [163.059906, 578.0], [205.071503, 145.0], [311.693298, 103.0], [879.055115, 116.0], [913.343018, 160.0], [1132.29541, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 447.2245 Da; putative annotation: N/A; putative formula: C21H25N11O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096975_n:scan:1302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335991", "EXTRACTSCAN": "14452", "SCANS": "14452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-9227230000-49638e3e0264e1782b8a"}, "peaks": [[54.189301, 47.0], [55.1959, 48.0], [57.5214, 46.0], [59.012402, 630.0], [60.0159, 74.0], [62.5527, 49.0], [69.633797, 49.0], [71.012497, 516.0], [73.028, 228.0], [79.690804, 57.0], [83.012299, 72.0], [85.027901, 252.0], [85.153198, 52.0], [85.862602, 65.0], [89.023003, 262.0], [90.026199, 57.0], [96.958298, 65.0], [99.007401, 166.0], [101.023003, 468.0], [102.026497, 156.0], [113.023201, 97.0], [163.139694, 64.0], [299.16571, 779.0], [300.169006, 999.0], [301.171997, 806.0], [302.174713, 305.0], [321.340698, 68.0], [392.863403, 73.0], [409.558105, 63.0], [462.223389, 213.0], [463.226898, 333.0], [464.226593, 235.0], [595.266724, 477.0], [596.268677, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 391.7901 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.846000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096991_n:scan:98", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335992", "EXTRACTSCAN": "14453", "SCANS": "14453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-4911000000-ba80cc8d5c520d1e2c37"}, "peaks": [[52.5452, 62.0], [59.012402, 373.0], [64.489502, 63.0], [71.012398, 616.0], [73.028, 187.0], [84.989098, 134.0], [85.027802, 73.0], [88.059196, 71.0], [89.023003, 695.0], [89.669502, 60.0], [96.958397, 331.0], [97.028, 123.0], [101.023003, 557.0], [102.955399, 79.0], [112.9842, 363.0], [113.023201, 569.0], [114.935303, 68.0], [116.886803, 68.0], [119.033501, 177.0], [127.0, 543.0], [136.996704, 64.0], [137.130402, 67.0], [139.000107, 999.0], [141.015793, 340.0], [143.033798, 247.0], [153.6754, 71.0], [157.010605, 115.0], [161.044495, 383.0], [165.016403, 117.0], [169.011398, 109.0], [174.954697, 524.0], [179.055206, 291.0], [181.012207, 76.0], [187.021698, 105.0], [215.996201, 77.0], [221.066101, 387.0], [222.861206, 74.0], [244.2034, 77.0], [247.0439, 215.0], [288.934906, 89.0], [289.054993, 387.0], [303.056396, 89.0], [304.913605, 385.0], [378.975098, 79.0], [383.11911, 414.0], [383.282898, 80.0], [405.088287, 254.0], [430.6763, 75.0], [451.105103, 141.0], [503.1633, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 385.2472 Da; putative annotation: N/A; putative formula: C21H39NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097015_n:scan:1635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335993", "EXTRACTSCAN": "14454", "SCANS": "14454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9600000000-7945c983d92e4a9de893"}, "peaks": [[54.729099, 187.0], [55.7775, 182.0], [59.012501, 999.0], [59.845901, 197.0], [62.638599, 165.0], [71.012299, 739.0], [85.028, 257.0], [89.023003, 777.0], [100.0392, 195.0], [101.022903, 791.0], [113.023102, 495.0], [119.033798, 458.0], [121.128899, 219.0], [161.044907, 372.0], [220.044998, 186.0], [384.278198, 271.0], [540.433228, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ISOCITRIC ACID (delta mass: 146.0369 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4a-SA3-CC:scan:7799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335994", "EXTRACTSCAN": "14455", "SCANS": "14455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-8fa3ed35e2ec637c1361"}, "peaks": [[52.9897, 47.0], [64.392197, 44.0], [64.604897, 48.0], [65.807297, 44.0], [67.683998, 53.0], [68.306999, 50.0], [72.499802, 53.0], [82.611298, 50.0], [85.028, 174.0], [86.346298, 49.0], [86.351799, 48.0], [111.007401, 999.0], [111.014603, 72.0], [120.630798, 53.0], [129.018204, 69.0], [154.997696, 217.0], [169.9711, 52.0], [170.854202, 60.0], [173.007904, 254.0], [191.020096, 75.0], [334.563904, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 27.994 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0014_MX746106_negBA_33-033:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335995", "EXTRACTSCAN": "14456", "SCANS": "14456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ql-0738690000-c4fe773b59f6408fc351"}, "peaks": [[87.008698, 39.0], [101.0243, 106.0], [113.025398, 64.0], [125.023399, 41.0], [143.036194, 249.0], [155.036102, 66.0], [161.046402, 719.0], [179.055099, 177.0], [185.053696, 54.0], [197.046494, 37.0], [221.059097, 47.0], [221.069702, 59.0], [231.614197, 36.0], [263.076111, 179.0], [275.075806, 92.0], [281.076111, 53.0], [287.07489, 250.0], [305.090088, 202.0], [313.110809, 37.0], [317.077789, 70.0], [323.101013, 204.0], [341.10611, 350.0], [347.09259, 108.0], [359.094604, 130.0], [365.104797, 81.0], [371.084106, 51.0], [389.105011, 333.0], [407.117493, 239.0], [425.122192, 65.0], [425.145111, 119.0], [452.178192, 67.0], [467.131012, 205.0], [467.156708, 85.0], [467.200409, 34.0], [469.214691, 34.0], [485.150696, 377.0], [487.1745, 58.0], [488.189606, 35.0], [501.243103, 47.0], [513.23407, 221.0], [514.217712, 72.0], [529.642273, 48.0], [530.257812, 36.0], [531.122009, 49.0], [531.141174, 55.0], [531.171204, 61.0], [531.21283, 85.0], [531.24939, 999.0], [531.298096, 49.0], [531.325684, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:6475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335996", "EXTRACTSCAN": "14457", "SCANS": "14457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-5921120000-d1de962d1e1899a34974"}, "peaks": [[53.2384, 101.0], [57.155499, 110.0], [57.319599, 107.0], [58.282398, 118.0], [58.8867, 111.0], [59.5779, 119.0], [62.845798, 112.0], [63.3274, 133.0], [65.205498, 111.0], [73.585899, 108.0], [73.663498, 113.0], [73.811897, 132.0], [83.859802, 128.0], [105.971397, 131.0], [109.394897, 116.0], [111.347504, 168.0], [125.024498, 246.0], [126.3694, 143.0], [126.426903, 147.0], [139.442307, 150.0], [159.473907, 138.0], [169.014404, 999.0], [172.682404, 145.0], [189.953796, 148.0], [198.595398, 137.0], [211.024994, 239.0], [212.442703, 144.0], [271.045807, 338.0], [313.056885, 199.0], [331.067688, 155.0], [427.456207, 167.0], [436.610107, 142.0], [483.078186, 257.0], [508.801086, 143.0], [511.822998, 152.0], [548.891785, 147.0], [594.026123, 196.0], [599.566711, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mongrhoside (delta mass: 492.1971 Da; putative annotation: N/A; putative formula: C29H32O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_RA12_01_8474:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335997", "EXTRACTSCAN": "14458", "SCANS": "14458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900700000-1db4f2453bf0920f405b"}, "peaks": [[71.361198, 13.0], [72.888603, 13.0], [89.022499, 41.0], [89.171997, 14.0], [101.025101, 63.0], [113.027901, 50.0], [119.036102, 44.0], [129.022095, 14.0], [131.035507, 202.0], [136.977295, 16.0], [142.996994, 27.0], [149.045593, 784.0], [150.043503, 15.0], [161.050201, 18.0], [167.032898, 12.0], [173.048096, 11.0], [179.059692, 25.0], [187.056702, 14.0], [191.055801, 416.0], [193.965897, 15.0], [217.314896, 13.0], [221.030807, 13.0], [221.063293, 12.0], [233.058899, 18.0], [251.075806, 64.0], [258.96991, 18.0], [275.076508, 18.0], [281.096008, 13.0], [293.097107, 18.0], [313.113708, 13.0], [335.051392, 12.0], [379.099487, 11.0], [444.900085, 13.0], [445.098389, 15.0], [445.173615, 999.0], [446.171906, 100.0], [448.000092, 10.0], [448.994507, 13.0], [469.130402, 13.0], [489.141205, 19.0], [491.176605, 153.0], [492.189606, 17.0], [549.097778, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 372.1668 Da; putative annotation: N/A; putative formula: C17H16N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8497:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335998", "EXTRACTSCAN": "14459", "SCANS": "14459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-1953225410-68090da8c8c2393db53f"}, "peaks": [[71.017601, 91.0], [89.022697, 62.0], [99.0448, 431.0], [101.024399, 433.0], [113.026001, 352.0], [119.033997, 96.0], [125.0243, 127.0], [131.034393, 86.0], [141.057602, 100.0], [143.034302, 363.0], [161.044998, 743.0], [179.056305, 473.0], [180.058304, 66.0], [195.072006, 51.0], [201.076904, 81.0], [203.055603, 47.0], [205.039703, 51.0], [221.067307, 999.0], [222.068207, 44.0], [244.104996, 48.0], [245.066803, 79.0], [263.075806, 376.0], [287.0755, 87.0], [303.103394, 81.0], [305.090302, 232.0], [323.098206, 657.0], [365.110687, 42.0], [405.141998, 113.0], [423.157501, 57.0], [467.139496, 278.0], [485.149414, 355.0], [503.1604, 183.0], [549.235779, 42.0], [567.193176, 251.0], [568.186523, 43.0], [585.207275, 135.0], [629.194275, 700.0], [630.160278, 50.0], [630.189514, 61.0], [647.203918, 663.0], [648.207825, 45.0], [649.214111, 42.0], [665.210876, 204.0], [667.259888, 109.0], [729.251221, 815.0], [730.244629, 382.0], [747.25647, 322.0], [748.245789, 45.0], [829.30188, 525.0], [830.317871, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D5_Tomato_170406203147:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017335999", "EXTRACTSCAN": "14460", "SCANS": "14460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-c7bc0022ef0b1b64149b"}, "peaks": [[57.033901, 15.0], [59.0131, 999.0], [71.012901, 212.0], [73.028999, 114.0], [78.958504, 13.0], [83.013397, 55.0], [85.028603, 42.0], [87.008301, 13.0], [87.044502, 16.0], [89.024002, 154.0], [95.013397, 12.0], [101.024002, 199.0], [113.0242, 97.0], [119.034401, 58.0], [131.035095, 12.0], [143.034805, 23.0], [150.032593, 33.0], [161.045303, 47.0], [165.056198, 45.0], [179.056595, 29.0], [187.133301, 82.0], [195.067093, 26.0], [331.180908, 19.0], [345.193298, 11.0], [349.185394, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 328.2247 Da; putative annotation: N/A; putative formula: C18H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:11346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336000", "EXTRACTSCAN": "14461", "SCANS": "14461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi0-4914000000-681cb4c52c2a5b2d3642"}, "peaks": [[52.8134, 43.0], [56.774899, 44.0], [59.013, 169.0], [59.618999, 50.0], [64.144897, 46.0], [71.013, 269.0], [73.028702, 161.0], [85.0289, 141.0], [87.008301, 89.0], [89.023903, 160.0], [91.915001, 114.0], [95.837502, 52.0], [97.029099, 96.0], [99.0448, 144.0], [101.024101, 691.0], [101.733704, 52.0], [111.044998, 51.0], [113.0243, 448.0], [114.503601, 52.0], [118.500999, 46.0], [119.034599, 68.0], [121.655296, 49.0], [125.024101, 100.0], [130.748199, 56.0], [143.034698, 60.0], [152.516693, 58.0], [155.107605, 65.0], [161.045395, 149.0], [169.013901, 124.0], [171.102295, 519.0], [179.107803, 65.0], [183.138794, 75.0], [197.117996, 59.0], [199.531906, 60.0], [201.113098, 111.0], [211.133698, 120.0], [229.144501, 132.0], [233.304398, 56.0], [253.144897, 60.0], [264.243103, 55.0], [291.197113, 82.0], [303.463806, 57.0], [314.676208, 49.0], [327.217285, 999.0], [328.220886, 251.0], [489.270508, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 452.1526 Da; putative annotation: N/A; putative formula: C31H20N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:5049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336001", "EXTRACTSCAN": "14462", "SCANS": "14462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9408000000-d8a1e5f7f659a3467a7e"}, "peaks": [[57.033699, 16.0], [58.005402, 55.0], [59.0103, 20.0], [59.013199, 239.0], [71.013298, 310.0], [72.992599, 84.0], [83.013603, 18.0], [85.029198, 94.0], [87.008598, 27.0], [89.0242, 237.0], [95.013496, 24.0], [101.024399, 170.0], [113.024399, 77.0], [119.034897, 92.0], [121.029503, 44.0], [131.521393, 11.0], [140.895905, 10.0], [153.056, 99.0], [179.033905, 28.0], [192.457596, 12.0], [197.045898, 16.0], [265.581299, 11.0], [267.944092, 12.0], [270.479614, 10.0], [334.66571, 12.0], [359.098297, 999.0], [484.028107, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 505.3259 Da; putative annotation: N/A; putative formula: C36H44NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool3_20230523054253:scan:4367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336002", "EXTRACTSCAN": "14463", "SCANS": "14463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kj9-9670111000-036cdd1e60767da0df5e"}, "peaks": [[56.707901, 165.0], [59.012798, 924.0], [71.012901, 627.0], [73.028603, 260.0], [73.660896, 173.0], [85.028801, 178.0], [89.023598, 609.0], [101.023499, 626.0], [114.735001, 185.0], [119.033798, 257.0], [119.439301, 191.0], [120.105301, 174.0], [133.074905, 174.0], [161.044495, 317.0], [179.055298, 186.0], [221.066498, 198.0], [225.008804, 382.0], [240.233704, 345.0], [247.4328, 201.0], [282.243195, 999.0], [294.24469, 270.0], [384.273987, 224.0], [432.201111, 186.0], [476.321808, 396.0], [548.163574, 190.0], [556.948975, 192.0], [638.375488, 623.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-sorbosonic acid (delta mass: 108.0209 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:3646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336003", "EXTRACTSCAN": "14464", "SCANS": "14464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-4934000000-69067dc015473f2454e2"}, "peaks": [[58.9151, 76.0], [59.0131, 135.0], [64.394699, 75.0], [64.931198, 89.0], [66.596001, 97.0], [71.013199, 87.0], [72.4711, 79.0], [81.832603, 76.0], [84.872803, 106.0], [89.024002, 235.0], [89.273102, 87.0], [89.275803, 93.0], [96.0355, 96.0], [101.9841, 80.0], [102.806999, 80.0], [104.115097, 83.0], [107.0336, 84.0], [123.008797, 135.0], [125.024597, 263.0], [130.684799, 96.0], [134.787201, 93.0], [139.835098, 76.0], [141.287598, 85.0], [168.006393, 162.0], [169.014099, 908.0], [169.7211, 90.0], [193.014404, 119.0], [195.827805, 100.0], [211.024597, 659.0], [212.028, 102.0], [278.447601, 91.0], [300.99881, 94.0], [301.056091, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 71.0375 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH3_1:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336004", "EXTRACTSCAN": "14465", "SCANS": "14465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-2930000000-b78b91b69e06efea724c"}, "peaks": [[70.975998, 231.0], [72.312599, 83.0], [74.023399, 129.0], [94.380302, 83.0], [99.055603, 98.0], [104.016602, 96.0], [116.069901, 175.0], [128.0345, 664.0], [128.400696, 82.0], [143.044693, 999.0], [144.011703, 90.0], [146.044296, 157.0], [160.005798, 103.0], [179.044998, 312.0], [210.0858, 427.0], [221.501205, 86.0], [254.077499, 382.0], [272.087402, 259.0], [306.078705, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 331.9646 Da; putative annotation: N/A; putative formula: C16H4N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 30 eV:scan:1071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336005", "EXTRACTSCAN": "14466", "SCANS": "14466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-1900000000-749985b1eeeb976ea1fb"}, "peaks": [[59.013302, 78.0], [71.013603, 93.0], [72.991997, 153.0], [73.028801, 58.0], [75.007599, 38.0], [83.013802, 25.0], [85.028801, 206.0], [87.008102, 81.0], [89.023903, 63.0], [92.0495, 34.0], [95.013702, 60.0], [99.008003, 46.0], [101.023399, 169.0], [103.0028, 70.0], [107.049896, 42.0], [113.023598, 617.0], [114.026802, 36.0], [115.002296, 37.0], [117.019096, 31.0], [118.025703, 24.0], [120.044701, 84.0], [129.018997, 30.0], [131.034103, 163.0], [132.044495, 261.0], [133.013504, 52.0], [133.048798, 24.0], [144.0448, 73.0], [146.023407, 178.0], [147.031204, 303.0], [148.0392, 583.0], [149.042892, 57.0], [150.057007, 26.0], [157.013901, 61.0], [158.059906, 28.0], [159.029297, 48.0], [160.039398, 846.0], [161.042206, 88.0], [163.023605, 61.0], [170.059906, 32.0], [172.039398, 85.0], [174.055099, 144.0], [175.023895, 104.0], [183.028198, 24.0], [186.054199, 26.0], [193.034393, 999.0], [194.037399, 66.0], [198.054306, 36.0], [202.050095, 59.0], [324.071808, 196.0], [325.074493, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 74.2861 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "935.836000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DE1-2-2:scan:4877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336006", "EXTRACTSCAN": "14467", "SCANS": "14467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0260010090-bf3cb4ef362bb3fc7112"}, "peaks": [[128.855896, 20.0], [129.708496, 19.0], [138.067993, 20.0], [141.916901, 18.0], [146.045593, 41.0], [152.996094, 31.0], [173.906097, 18.0], [176.009796, 35.0], [190.991302, 23.0], [204.004395, 22.0], [210.738297, 21.0], [223.001801, 35.0], [236.094894, 20.0], [238.845901, 19.0], [241.012299, 99.0], [255.232498, 24.0], [259.591797, 22.0], [261.081085, 19.0], [281.247986, 291.0], [282.196106, 20.0], [282.252106, 88.0], [303.182495, 21.0], [303.434814, 37.0], [310.560394, 21.0], [331.980499, 20.0], [417.240112, 72.0], [450.451691, 21.0], [509.874512, 21.0], [579.294189, 105.0], [610.2276, 22.0], [743.545288, 39.0], [799.668213, 21.0], [861.55188, 999.0], [912.85437, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 115.9839 Da; putative annotation: N/A; putative formula: C6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-1_neg:scan:801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336007", "EXTRACTSCAN": "14468", "SCANS": "14468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1920000000-653cb0a6ad1618e82b9c"}, "peaks": [[84.048302, 113.0], [91.019897, 15.0], [92.0522, 22.0], [92.0597, 44.0], [93.034798, 67.0], [94.032097, 329.0], [96.045998, 60.0], [100.045601, 77.0], [104.051804, 63.0], [105.025902, 142.0], [106.028297, 40.0], [107.037498, 112.0], [108.046898, 160.0], [116.050102, 17.0], [120.0411, 34.0], [121.032501, 153.0], [129.0578, 18.0], [130.065903, 141.0], [130.086197, 150.0], [132.045593, 195.0], [133.068893, 36.0], [134.028, 71.0], [146.063995, 75.0], [148.076294, 150.0], [149.034698, 57.0], [158.061996, 87.0], [158.138901, 175.0], [160.032104, 156.0], [176.070801, 999.0], [202.123001, 44.0], [203.416306, 22.0], [204.059692, 88.0], [204.069702, 231.0], [220.060501, 252.0], [222.072205, 46.0], [248.057602, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vanillic acid; LC-tDDA; CE10 (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:7204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336008", "EXTRACTSCAN": "14469", "SCANS": "14469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0930000000-992ac25a870c95aaeb1c"}, "peaks": [[51.783199, 23.0], [53.469601, 17.0], [58.7141, 15.0], [59.013, 62.0], [62.144001, 18.0], [71.447304, 18.0], [72.080803, 18.0], [84.751503, 21.0], [92.567902, 19.0], [99.7603, 21.0], [99.8489, 20.0], [100.488701, 19.0], [101.488098, 18.0], [101.806396, 20.0], [102.477898, 19.0], [109.029297, 21.0], [111.703796, 19.0], [123.044899, 24.0], [125.0243, 29.0], [134.061707, 22.0], [135.008499, 34.0], [137.0242, 23.0], [150.915405, 46.0], [151.039795, 58.0], [152.0112, 134.0], [159.330307, 25.0], [163.003494, 273.0], [167.034805, 236.0], [168.038101, 37.0], [168.925705, 43.0], [178.998596, 47.0], [180.000198, 18.0], [180.006195, 999.0], [181.009506, 114.0], [183.0298, 160.0], [194.017395, 21.0], [195.0298, 123.0], [196.061295, 96.0], [206.993301, 213.0], [207.996597, 29.0], [209.009903, 25.0], [212.915695, 27.0], [239.019608, 683.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 304.0796 Da; putative annotation: N/A; putative formula: C12H16O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:2320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336009", "EXTRACTSCAN": "14470", "SCANS": "14470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-8921400000-2b90fe54d6bddcb57db0"}, "peaks": [[71.013901, 926.0], [72.9935, 53.0], [73.029602, 132.0], [83.014397, 210.0], [85.0299, 232.0], [87.009399, 75.0], [89.024902, 618.0], [95.014702, 132.0], [97.030098, 116.0], [99.0093, 53.0], [101.025299, 896.0], [111.046402, 54.0], [113.025398, 413.0], [118.777702, 27.0], [119.0355, 242.0], [139.040298, 139.0], [141.019608, 46.0], [143.034103, 54.0], [149.294006, 31.0], [161.045197, 130.0], [179.054794, 37.0], [183.028107, 591.0], [186.140106, 32.0], [201.789703, 34.0], [213.039505, 167.0], [243.050903, 572.0], [259.082306, 72.0], [293.376892, 32.0], [303.072205, 382.0], [345.083191, 52.0], [350.878906, 30.0], [421.134003, 274.0], [442.835785, 33.0], [447.011292, 35.0], [465.125397, 999.0], [465.187988, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 73.4389 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S057:scan:17189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336010", "EXTRACTSCAN": "14471", "SCANS": "14471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0910000000-4499e5630e5eb1295a82"}, "peaks": [[118.068298, 327.0], [131.0401, 999.0], [146.058807, 918.0], [183.135406, 647.0], [209.115799, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 306.2191 Da; putative annotation: N/A; putative formula: C19H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run320:scan:2962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336011", "EXTRACTSCAN": "14472", "SCANS": "14472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-2494003000-6c308da701985128a1f0"}, "peaks": [[78.075401, 18.0], [82.416702, 19.0], [83.013802, 22.0], [85.029602, 46.0], [87.008698, 68.0], [89.024399, 348.0], [89.459999, 17.0], [95.764999, 18.0], [96.295799, 18.0], [97.444901, 17.0], [101.024498, 180.0], [103.165802, 16.0], [113.024498, 199.0], [119.035004, 151.0], [130.792297, 19.0], [131.035294, 31.0], [143.035202, 24.0], [149.045898, 23.0], [152.651199, 17.0], [161.045593, 108.0], [172.376801, 22.0], [173.495499, 25.0], [173.503204, 29.0], [179.056305, 205.0], [202.078796, 837.0], [202.095795, 206.0], [202.100601, 111.0], [202.107407, 62.0], [216.480896, 19.0], [273.223907, 22.0], [277.217285, 999.0], [319.22821, 36.0], [323.098389, 395.0], [341.1091, 730.0], [356.046692, 23.0], [370.026398, 20.0], [461.968109, 20.0], [601.268677, 25.0], [601.323303, 781.0], [620.900024, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-1-E140_IR002_048:scan:716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336012", "EXTRACTSCAN": "14473", "SCANS": "14473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1906000000-020151235cefdb8e9fda"}, "peaks": [[55.639999, 31.0], [57.078499, 31.0], [66.067398, 28.0], [66.892502, 30.0], [71.412598, 32.0], [84.733597, 29.0], [85.539703, 31.0], [85.7276, 30.0], [88.158501, 31.0], [92.541496, 37.0], [106.2659, 42.0], [109.028297, 38.0], [110.3405, 38.0], [112.346397, 30.0], [121.027901, 145.0], [122.036102, 33.0], [147.0439, 361.0], [148.051605, 80.0], [159.0439, 142.0], [160.052094, 283.0], [161.060104, 58.0], [175.075806, 219.0], [177.056198, 51.0], [178.062897, 56.0], [179.269501, 33.0], [217.6483, 36.0], [283.099487, 44.0], [284.105103, 80.0], [329.139496, 999.0], [373.129791, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 537.5128 Da; putative annotation: N/A; putative formula: C35H63N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.569000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097150_n:scan:3105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336013", "EXTRACTSCAN": "14474", "SCANS": "14474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9310010000-0a27308b52daa9cae664"}, "peaks": [[50.661598, 159.0], [59.012299, 888.0], [66.096199, 200.0], [71.012299, 582.0], [76.203201, 180.0], [89.022797, 999.0], [96.3806, 201.0], [101.023003, 420.0], [119.034103, 239.0], [130.365601, 214.0], [132.513397, 223.0], [149.123596, 217.0], [210.255005, 254.0], [280.77179, 251.0], [318.492706, 233.0], [536.504211, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 232.0374 Da; putative annotation: N/A; putative formula: C12H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:3654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336014", "EXTRACTSCAN": "14475", "SCANS": "14475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-8940100000-e20561e95d094382e2e6"}, "peaks": [[57.005798, 70.0], [57.033199, 190.0], [59.012501, 674.0], [67.116699, 65.0], [71.012398, 540.0], [72.991501, 223.0], [73.027901, 155.0], [75.007301, 516.0], [85.028099, 935.0], [87.007401, 205.0], [89.022797, 187.0], [95.012299, 244.0], [97.447502, 74.0], [99.007401, 329.0], [99.210602, 76.0], [100.713097, 73.0], [101.023003, 276.0], [103.002403, 98.0], [108.187897, 73.0], [109.028099, 266.0], [109.146599, 70.0], [113.023003, 999.0], [115.002098, 110.0], [117.018097, 106.0], [129.0177, 115.0], [135.044006, 321.0], [147.044098, 467.0], [148.052002, 106.0], [149.059601, 132.0], [161.045303, 79.0], [175.024597, 149.0], [175.038696, 743.0], [177.053604, 113.0], [193.049805, 258.0], [203.033493, 129.0], [205.050201, 105.0], [205.086105, 278.0], [231.029205, 726.0], [249.041504, 396.0], [249.076294, 681.0], [425.113098, 164.0], [425.165497, 628.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propane-1,2,3-tricarboxylic acid - 40.0 eV (delta mass: 176.1074 Da; putative annotation: N/A; putative formula: C7H17N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336015", "EXTRACTSCAN": "14476", "SCANS": "14476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vi-6900000000-7c24457dcd410304cd0e"}, "peaks": [[59.015099, 16.0], [59.0196, 43.0], [67.020401, 27.0], [68.836304, 16.0], [69.0364, 999.0], [69.102898, 17.0], [70.040199, 32.0], [71.015503, 142.0], [71.031799, 15.0], [71.045601, 12.0], [85.031097, 40.0], [87.013397, 22.0], [87.045898, 210.0], [95.016296, 43.0], [96.019501, 14.0], [96.991997, 13.0], [98.001801, 12.0], [113.023697, 683.0], [113.041901, 28.0], [113.102501, 25.0], [114.025101, 47.0], [115.007896, 20.0], [121.012497, 47.0], [131.034698, 210.0], [132.041595, 25.0], [134.037796, 208.0], [134.050903, 10.0], [135.052307, 15.0], [143.107193, 10.0], [148.054199, 14.0], [149.059402, 97.0], [157.013596, 838.0], [157.125793, 19.0], [158.019196, 37.0], [158.059601, 46.0], [163.057693, 15.0], [175.097198, 15.0], [178.122696, 16.0], [181.160095, 16.0], [184.133301, 18.0], [190.042999, 20.0], [191.114197, 16.0], [200.166199, 12.0], [272.211609, 29.0], [273.175995, 14.0], [289.191101, 175.0], [290.200592, 20.0], [307.199188, 15.0], [307.23999, 10.0], [351.217987, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aurantio-obtusin (delta mass: 166.0622 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336016", "EXTRACTSCAN": "14477", "SCANS": "14477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0269000000-1c02cf9c05ea12fc8f42"}, "peaks": [[107.050598, 58.0], [130.074402, 17.0], [134.039398, 49.0], [135.045395, 342.0], [135.072601, 10.0], [161.024704, 16.0], [161.046204, 11.0], [162.057602, 11.0], [163.021606, 11.0], [174.054504, 12.0], [185.131195, 11.0], [203.034302, 25.0], [227.033707, 32.0], [270.025909, 22.0], [271.026611, 143.0], [285.040009, 91.0], [299.020599, 999.0], [300.022308, 63.0], [309.051788, 45.0], [313.036804, 254.0], [313.067413, 19.0], [314.045502, 885.0], [315.052399, 41.0], [315.201599, 15.0], [328.063293, 58.0], [329.065796, 398.0], [330.06839, 29.0], [333.203796, 12.0], [447.116913, 33.0], [495.251892, 14.0], [495.270203, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 90.0794 Da; putative annotation: N/A; putative formula: C8H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:65:scan:3222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336017", "EXTRACTSCAN": "14478", "SCANS": "14478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0900000000-61b93bcb89826e9f6fef"}, "peaks": [[85.041199, 35.0], [86.025299, 18.0], [92.0513, 29.0], [106.067299, 18.0], [111.021103, 70.0], [113.037201, 18.0], [116.051598, 813.0], [132.045898, 37.0], [134.061295, 91.0], [136.040497, 43.0], [153.102402, 27.0], [160.039001, 29.0], [178.048996, 999.0], [181.095993, 42.0], [182.080399, 46.0], [200.0457, 39.0], [250.120499, 64.0], [268.130188, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 238.2314 Da; putative annotation: N/A; putative formula: C16H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:5323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336018", "EXTRACTSCAN": "14479", "SCANS": "14479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2914000000-4634104035a091d7de42"}, "peaks": [[57.034801, 29.0], [65.003601, 158.0], [81.035202, 23.0], [83.014198, 61.0], [87.607803, 14.0], [110.835297, 14.0], [123.045998, 27.0], [125.015297, 19.0], [125.025002, 999.0], [128.610794, 14.0], [168.990601, 21.0], [202.929703, 32.0], [228.601395, 13.0], [253.253693, 41.0], [267.025391, 13.0], [277.254486, 57.0], [294.38739, 14.0], [306.925903, 14.0], [319.265991, 165.0], [321.246002, 21.0], [346.859314, 14.0], [363.200592, 17.0], [363.256012, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 326.1362 Da; putative annotation: N/A; putative formula: C16H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A2:scan:568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336019", "EXTRACTSCAN": "14480", "SCANS": "14480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9632000000-a553869deebee855217d"}, "peaks": [[52.8936, 249.0], [59.0131, 535.0], [62.044399, 239.0], [65.9533, 320.0], [71.0131, 309.0], [89.024002, 999.0], [101.0243, 315.0], [145.057404, 282.0], [149.045303, 572.0], [157.050903, 253.0], [160.448593, 306.0], [186.626694, 293.0], [201.598694, 279.0], [229.5345, 268.0], [231.099792, 315.0], [254.7845, 280.0], [344.574097, 308.0], [357.372894, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Olodaterol (delta mass: 46.0086 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_Blank01:scan:28581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336020", "EXTRACTSCAN": "14481", "SCANS": "14481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap3-0009000000-f6f3b72b231d008b7157"}, "peaks": [[176.025894, 144.0], [199.376099, 144.0], [343.189301, 879.0], [355.173004, 794.0], [355.175995, 590.0], [365.239502, 999.0], [385.183197, 758.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ampicillin (delta mass: 258.1097 Da; putative annotation: N/A; putative formula: C12H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "606.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_100_2-neg:scan:3855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336021", "EXTRACTSCAN": "14482", "SCANS": "14482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0039210000-e2f5918d13f9a15bfaaf"}, "peaks": [[200.007904, 15.0], [200.946793, 20.0], [201.9767, 36.0], [274.146088, 17.0], [275.061615, 210.0], [276.077209, 105.0], [277.081909, 331.0], [278.167511, 23.0], [281.397186, 20.0], [282.447388, 29.0], [312.464203, 13.0], [313.363495, 12.0], [329.114807, 83.0], [330.096588, 999.0], [331.089111, 375.0], [332.093811, 732.0], [333.127197, 70.0], [338.159302, 12.0], [373.243195, 22.0], [392.139404, 21.0], [394.055511, 23.0], [410.108887, 51.0], [411.111511, 14.0], [412.104095, 24.0], [453.501495, 11.0], [472.771301, 13.0], [485.521698, 10.0], [486.805511, 10.0], [487.534485, 263.0], [488.567505, 190.0], [489.381195, 13.0], [496.220398, 10.0], [510.078186, 93.0], [526.799316, 26.0], [547.37323, 25.0], [548.378723, 12.0], [562.486877, 11.0], [564.080383, 36.0], [571.963684, 10.0], [576.959412, 11.0], [586.138184, 10.0], [587.146912, 12.0], [589.417114, 28.0], [590.384583, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 178.0839 Da; putative annotation: N/A; putative formula: C7H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:3911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336022", "EXTRACTSCAN": "14483", "SCANS": "14483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9540000000-136983638dcb24e8607a"}, "peaks": [[58.005199, 151.0], [59.013199, 380.0], [62.3582, 152.0], [71.013298, 412.0], [75.633904, 172.0], [85.029404, 244.0], [89.024101, 413.0], [113.024597, 263.0], [116.007103, 170.0], [119.3582, 176.0], [161.045303, 224.0], [164.5793, 155.0], [177.0858, 197.0], [297.1203, 999.0], [321.984802, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 488.2059 Da; putative annotation: N/A; putative formula: C37H29O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096993_n:scan:1186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336023", "EXTRACTSCAN": "14484", "SCANS": "14484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5901000000-9a74740ad0369ef9d429"}, "peaks": [[53.866402, 16.0], [56.3493, 22.0], [59.009998, 25.0], [59.012402, 320.0], [64.2435, 24.0], [68.539902, 24.0], [71.012497, 157.0], [73.027802, 52.0], [80.451797, 24.0], [85.028099, 49.0], [85.064499, 48.0], [89.023003, 547.0], [96.958801, 51.0], [99.007401, 118.0], [101.023102, 251.0], [113.023201, 112.0], [131.033905, 154.0], [131.070206, 999.0], [149.044495, 366.0], [159.006805, 56.0], [159.064697, 148.0], [161.044998, 72.0], [161.095703, 24.0], [191.055603, 55.0], [221.065903, 59.0], [236.776001, 27.0], [273.07959, 36.0], [331.155212, 380.0], [350.326385, 25.0], [369.184509, 30.0], [391.966888, 29.0], [601.187622, 31.0], [634.107483, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 350.1359 Da; putative annotation: N/A; putative formula: C12H23N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098485_n:scan:992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336024", "EXTRACTSCAN": "14485", "SCANS": "14485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9343300000-113a5e12c61f2a6dae3b"}, "peaks": [[51.488098, 60.0], [54.029499, 69.0], [54.4128, 73.0], [55.211102, 61.0], [56.100899, 72.0], [59.010101, 63.0], [59.012501, 792.0], [71.012398, 392.0], [85.028297, 145.0], [89.023102, 519.0], [97.579201, 75.0], [97.999702, 118.0], [101.023003, 109.0], [113.022598, 132.0], [139.075302, 90.0], [151.0392, 138.0], [151.779999, 75.0], [153.055496, 117.0], [157.085495, 156.0], [159.3927, 75.0], [167.070602, 84.0], [226.083893, 89.0], [231.102402, 105.0], [231.448303, 81.0], [246.1259, 445.0], [261.150085, 147.0], [264.136597, 83.0], [275.093597, 78.0], [287.128998, 122.0], [305.140198, 204.0], [308.128113, 79.0], [349.129791, 578.0], [367.140411, 210.0], [499.183411, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 86.0366 Da; putative annotation: 3-Hydroxybutyric acid; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336025", "EXTRACTSCAN": "14486", "SCANS": "14486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-43de46e811738f4a3243"}, "peaks": [[55.019501, 33.0], [57.000099, 10.0], [57.0387, 21.0], [57.044201, 16.0], [58.838902, 35.0], [59.016701, 999.0], [59.0429, 11.0], [59.056099, 28.0], [69.036598, 17.0], [71.015602, 332.0], [71.026001, 47.0], [73.031799, 93.0], [81.035698, 12.0], [83.019501, 40.0], [85.0299, 202.0], [85.039101, 26.0], [89.025902, 247.0], [95.014, 96.0], [99.013199, 14.0], [99.046898, 14.0], [101.024002, 99.0], [103.0411, 114.0], [113.026299, 159.0], [119.034103, 67.0], [135.065201, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 520.1679 Da; putative annotation: Grandifloroside; putative formula: C25H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:5006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336026", "EXTRACTSCAN": "14487", "SCANS": "14487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-655a5cffe069a3da81dd"}, "peaks": [[44.996399, 31.0], [59.012001, 57.0], [71.011703, 23.0], [73.027298, 31.0], [81.033401, 15.0], [83.010002, 15.0], [85.028503, 23.0], [87.004501, 31.0], [89.0243, 118.0], [97.029297, 39.0], [101.021896, 196.0], [113.021797, 105.0], [115.034203, 23.0], [117.017303, 15.0], [119.034203, 44.0], [125.021599, 15.0], [129.0224, 15.0], [131.0336, 39.0], [141.018906, 39.0], [143.031998, 165.0], [147.027893, 23.0], [149.045593, 15.0], [159.026505, 184.0], [161.044296, 999.0], [177.037003, 80.0], [179.054794, 747.0], [189.042496, 23.0], [195.052505, 15.0], [221.060104, 15.0], [225.064896, 23.0], [237.054703, 15.0], [261.058594, 31.0], [263.076599, 134.0], [281.0979, 23.0], [291.071686, 23.0], [309.09729, 23.0], [311.094391, 15.0], [339.098206, 102.0], [341.104187, 90.0], [387.103912, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 450.3 Da; putative annotation: (3.beta.,5.Xi.,8.alpha.,9.beta.,10.alpha.,16.beta.)-16-Hydroxykauran-3-yl .beta.-D-glucopyranoside; putative formula: C26H42O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336027", "EXTRACTSCAN": "14488", "SCANS": "14488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m79-9700002000-6789b098672c89db28ef"}, "peaks": [[51.800598, 36.0], [59.012901, 987.0], [59.989201, 34.0], [60.366199, 36.0], [65.251404, 31.0], [66.913101, 38.0], [71.013, 814.0], [72.5494, 32.0], [73.028603, 171.0], [83.013, 89.0], [85.028702, 305.0], [89.023499, 760.0], [95.012901, 76.0], [95.775497, 30.0], [99.007896, 96.0], [100.383698, 32.0], [101.023598, 999.0], [103.039001, 57.0], [106.599197, 33.0], [111.007797, 54.0], [113.023598, 557.0], [117.223396, 36.0], [119.034203, 407.0], [129.0186, 118.0], [131.034393, 73.0], [136.412201, 33.0], [143.033997, 72.0], [146.8517, 46.0], [159.029205, 82.0], [161.044998, 342.0], [161.163696, 34.0], [179.055496, 60.0], [205.462204, 37.0], [211.131195, 32.0], [218.2957, 65.0], [273.991089, 34.0], [303.506104, 62.0], [365.512787, 37.0], [408.340393, 34.0], [412.012512, 41.0], [464.593292, 34.0], [467.3013, 141.0], [483.296509, 137.0], [511.862, 38.0], [525.212585, 36.0], [629.355225, 838.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 102.0317 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E34_NEG:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336028", "EXTRACTSCAN": "14489", "SCANS": "14489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9313000000-47e77bf382b45df75cb5"}, "peaks": [[53.758999, 24.0], [57.0331, 57.0], [59.009602, 29.0], [59.012501, 950.0], [62.638599, 22.0], [69.033096, 85.0], [70.634697, 39.0], [70.637802, 28.0], [71.012497, 453.0], [72.984001, 23.0], [72.991798, 282.0], [73.028, 51.0], [75.007401, 123.0], [78.957603, 48.0], [79.956001, 138.0], [80.963898, 226.0], [82.959396, 71.0], [83.012299, 110.0], [85.028, 121.0], [87.007301, 142.0], [89.023102, 249.0], [96.958504, 41.0], [99.007004, 22.0], [101.023102, 358.0], [102.775703, 23.0], [105.017998, 37.0], [113.023102, 324.0], [117.0177, 58.0], [119.0336, 134.0], [124.8666, 26.0], [130.996399, 24.0], [131.033401, 117.0], [131.151306, 23.0], [143.033005, 26.0], [161.007996, 32.0], [178.288696, 25.0], [179.054993, 75.0], [183.010605, 30.0], [183.077805, 28.0], [221.066605, 26.0], [274.880615, 334.0], [292.891388, 114.0], [311.037292, 201.0], [311.097504, 999.0], [311.13559, 32.0], [311.167908, 39.0], [311.220795, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 302.1378 Da; putative annotation: (5Z)-3-(.beta.-D-Glucopyranosyloxy)oct-5-enoic acid; putative formula: C14H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A10_Peach_Peach1:scan:885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336029", "EXTRACTSCAN": "14490", "SCANS": "14490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-4900100000-0fb72ade91bcb5322ede"}, "peaks": [[57.033901, 22.0], [59.013302, 220.0], [67.588799, 14.0], [71.0131, 482.0], [73.029198, 186.0], [83.013496, 65.0], [85.028702, 182.0], [85.0653, 31.0], [89.0242, 178.0], [92.547401, 15.0], [97.029503, 25.0], [99.0084, 96.0], [99.0448, 19.0], [101.024498, 353.0], [112.985901, 16.0], [113.024696, 228.0], [115.040001, 23.0], [119.034897, 27.0], [131.035202, 21.0], [131.072098, 273.0], [133.051498, 27.0], [139.682999, 19.0], [143.035202, 26.0], [149.044907, 28.0], [159.030106, 33.0], [161.046097, 334.0], [166.063004, 530.0], [173.082108, 22.0], [181.088196, 999.0], [232.144699, 15.0], [235.084503, 100.0], [253.334503, 16.0], [272.873413, 16.0], [303.582489, 19.0], [331.17511, 160.0], [368.885986, 22.0], [404.213196, 21.0], [417.174286, 36.0], [463.220215, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 220.0586 Da; putative annotation: 2-Keto-3-deoxyoctonic acid; putative formula: C8H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336030", "EXTRACTSCAN": "14491", "SCANS": "14491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9500000000-14c2477a8d56392d07bb"}, "peaks": [[44.996799, 51.0], [55.0168, 19.0], [57.031101, 26.0], [58.005299, 13.0], [59.0126, 354.0], [69.031998, 19.0], [71.012398, 338.0], [72.809502, 13.0], [73.027901, 371.0], [75.004799, 19.0], [79.016296, 19.0], [81.031601, 49.0], [83.009499, 87.0], [85.028, 266.0], [87.005302, 99.0], [89.022499, 999.0], [95.012703, 19.0], [97.028801, 277.0], [99.010101, 19.0], [101.0214, 362.0], [111.007401, 13.0], [112.679398, 19.0], [113.022797, 699.0], [115.0383, 32.0], [119.030602, 229.0], [125.021103, 32.0], [131.033096, 77.0], [141.020096, 26.0], [143.035004, 36.0], [149.048599, 19.0], [159.027802, 26.0], [161.0457, 125.0], [171.028107, 13.0], [177.034805, 13.0], [179.054398, 241.0], [221.066101, 35.0], [225.060394, 19.0], [339.090515, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 344.1623 Da; putative annotation: 2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol; putative formula: C20H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_G10:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336031", "EXTRACTSCAN": "14492", "SCANS": "14492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9817020000-c73ca81aa86ff81c8ffa"}, "peaks": [[54.610401, 75.0], [59.013302, 528.0], [66.814102, 80.0], [71.013199, 401.0], [73.0373, 90.0], [89.0242, 292.0], [101.0243, 314.0], [101.966599, 94.0], [118.923897, 174.0], [119.035301, 152.0], [165.055893, 137.0], [181.051102, 235.0], [197.046906, 203.0], [230.156006, 99.0], [243.357407, 97.0], [305.748505, 88.0], [361.165802, 999.0], [398.056885, 95.0], [523.219788, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 196.9119 Da; putative annotation: N/A; putative formula: H-1N5O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2039_neg:scan:5146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336032", "EXTRACTSCAN": "14493", "SCANS": "14493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4901000000-af96380cd4a8c888ca15"}, "peaks": [[59.013302, 236.0], [60.016701, 87.0], [71.013496, 709.0], [72.0168, 353.0], [72.992798, 23.0], [73.029198, 270.0], [74.0326, 115.0], [75.008499, 22.0], [80.964897, 32.0], [83.013603, 40.0], [84.016899, 25.0], [85.029297, 181.0], [86.0326, 152.0], [87.008301, 27.0], [88.011803, 22.0], [89.0242, 73.0], [90.027496, 42.0], [97.029297, 25.0], [98.032799, 26.0], [99.008698, 100.0], [100.012001, 87.0], [101.0243, 533.0], [102.027702, 416.0], [113.020103, 24.0], [113.0243, 367.0], [114.027603, 374.0], [118.903999, 29.0], [120.9011, 552.0], [121.904297, 57.0], [125.0242, 23.0], [126.027397, 34.0], [143.034897, 37.0], [144.038498, 75.0], [159.029694, 85.0], [160.033295, 161.0], [161.045502, 535.0], [162.048798, 999.0], [163.049698, 21.0], [164.052704, 22.0], [189.040207, 49.0], [190.043701, 195.0], [207.192505, 28.0], [207.203995, 29.0], [301.531708, 42.0], [310.948792, 40.0], [311.951904, 266.0], [314.138489, 23.0], [358.101593, 65.0], [358.130707, 51.0], [358.161011, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 187.922 Da; putative annotation: N/A; putative formula: CH4N2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336033", "EXTRACTSCAN": "14494", "SCANS": "14494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-4900000000-b4ee1d53239100952ed5"}, "peaks": [[57.034199, 17.0], [59.013599, 152.0], [71.013702, 105.0], [72.992996, 112.0], [73.029404, 26.0], [75.008598, 57.0], [85.029404, 350.0], [87.008598, 30.0], [89.0243, 82.0], [95.013802, 119.0], [99.008598, 80.0], [101.0242, 34.0], [103.003601, 114.0], [113.0243, 999.0], [115.003601, 43.0], [117.019203, 38.0], [129.019104, 55.0], [131.034897, 63.0], [133.014099, 66.0], [149.045502, 12.0], [157.014206, 34.0], [159.117798, 277.0], [163.024902, 12.0], [175.024597, 160.0], [193.035202, 395.0], [205.123306, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 730.3783 Da; putative annotation: N/A; putative formula: C50H46N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "891.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336034", "EXTRACTSCAN": "14495", "SCANS": "14495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly2-4900043360-be27fd19dca63f99a084"}, "peaks": [[71.012398, 278.0], [73.028099, 62.0], [77.1567, 25.0], [85.027901, 92.0], [89.022903, 158.0], [97.047699, 30.0], [98.0811, 26.0], [99.007202, 60.0], [101.023102, 314.0], [103.038696, 97.0], [113.023201, 157.0], [127.038902, 94.0], [131.033493, 46.0], [143.033798, 49.0], [145.049393, 28.0], [159.028503, 81.0], [161.044495, 414.0], [163.059402, 59.0], [191.055298, 64.0], [218.176102, 30.0], [230.829895, 25.0], [407.2099, 30.0], [425.98999, 26.0], [428.955292, 26.0], [468.317505, 29.0], [507.295898, 715.0], [653.354187, 535.0], [785.396606, 515.0], [845.417419, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 306.1309 Da; putative annotation: N/A; putative formula: C13H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep3:scan:394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336035", "EXTRACTSCAN": "14496", "SCANS": "14496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-5922040000-8756e3bf30a726b26fdb"}, "peaks": [[51.256599, 68.0], [59.013, 296.0], [59.188301, 60.0], [63.457901, 65.0], [66.992897, 65.0], [67.187302, 63.0], [71.0131, 84.0], [72.641502, 63.0], [75.007896, 103.0], [85.0289, 125.0], [85.758301, 66.0], [87.008003, 99.0], [89.0233, 174.0], [97.585701, 68.0], [100.0392, 673.0], [101.023598, 318.0], [105.338097, 85.0], [112.040001, 345.0], [113.023598, 74.0], [119.034302, 250.0], [127.039703, 85.0], [142.050201, 141.0], [152.824295, 67.0], [161.710602, 67.0], [167.145706, 76.0], [177.076797, 95.0], [186.2061, 75.0], [202.071594, 308.0], [219.332901, 156.0], [219.345093, 93.0], [243.549606, 67.0], [247.090805, 72.0], [300.03421, 70.0], [303.364685, 363.0], [323.136993, 117.0], [380.155212, 116.0], [526.164917, 112.0], [526.215698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 376.1729 Da; putative annotation: N/A; putative formula: C17H28O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:8397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336036", "EXTRACTSCAN": "14497", "SCANS": "14497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0htc-9711100000-622f7a9ee1f3aaca35eb"}, "peaks": [[52.830399, 90.0], [55.249599, 94.0], [55.882702, 89.0], [57.033901, 95.0], [59.013199, 319.0], [61.401501, 103.0], [65.2491, 100.0], [68.336304, 110.0], [71.013397, 918.0], [73.028999, 322.0], [79.414902, 101.0], [82.1642, 108.0], [83.013496, 233.0], [85.029198, 384.0], [85.9272, 96.0], [87.008499, 115.0], [88.539497, 111.0], [89.0243, 192.0], [89.089699, 110.0], [91.807098, 102.0], [95.1614, 141.0], [99.008797, 184.0], [101.0243, 999.0], [111.329201, 109.0], [113.024498, 468.0], [123.008797, 212.0], [125.0243, 202.0], [152.715103, 105.0], [161.045502, 475.0], [169.014297, 783.0], [188.469299, 130.0], [197.566299, 117.0], [224.925507, 120.0], [227.128998, 480.0], [300.998901, 218.0], [329.160309, 255.0], [387.459412, 136.0], [424.209106, 122.0], [491.212006, 647.0], [536.009888, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 238.2281 Da; putative annotation: N/A; putative formula: C12H26N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:13453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336037", "EXTRACTSCAN": "14498", "SCANS": "14498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9440000000-601e13598176656b363b"}, "peaks": [[54.5215, 99.0], [59.0131, 386.0], [59.659901, 107.0], [64.783897, 90.0], [70.063797, 98.0], [71.013199, 431.0], [77.6847, 106.0], [83.013397, 252.0], [85.029099, 195.0], [86.394203, 134.0], [87.0084, 939.0], [89.024101, 878.0], [94.338203, 118.0], [101.0242, 382.0], [104.980904, 110.0], [113.024399, 638.0], [118.187103, 151.0], [143.301804, 136.0], [145.187393, 119.0], [161.045502, 148.0], [164.249298, 159.0], [164.528198, 121.0], [255.232803, 999.0], [256.236786, 249.0], [269.248505, 845.0], [341.1091, 157.0], [430.969788, 139.0], [548.292297, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 212.1576 Da; putative annotation: N/A; putative formula: C16H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_B4:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336038", "EXTRACTSCAN": "14499", "SCANS": "14499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9412000000-24cd598fca822b20790e"}, "peaks": [[52.7062, 164.0], [54.207199, 130.0], [59.0131, 885.0], [59.410198, 187.0], [69.133003, 157.0], [71.013298, 999.0], [73.028999, 417.0], [78.958702, 249.0], [83.014, 184.0], [85.029099, 453.0], [89.023804, 339.0], [90.567596, 204.0], [99.008301, 268.0], [101.0242, 993.0], [113.024597, 480.0], [161.045197, 486.0], [185.242203, 198.0], [197.7565, 218.0], [202.344299, 202.0], [209.155899, 195.0], [275.394989, 181.0], [311.439087, 183.0], [324.973206, 205.0], [371.207611, 481.0], [390.863403, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 143.0585 Da; putative annotation: N/A; putative formula: C6H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336039", "EXTRACTSCAN": "14500", "SCANS": "14500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-4923000000-e28af9b355735dfdc5d9"}, "peaks": [[54.566601, 71.0], [59.012798, 205.0], [64.367798, 73.0], [66.523003, 58.0], [66.652901, 76.0], [71.012901, 209.0], [73.028198, 73.0], [74.777603, 64.0], [78.957901, 97.0], [89.0233, 251.0], [90.914398, 61.0], [94.028801, 77.0], [96.968498, 178.0], [101.0233, 161.0], [110.060402, 118.0], [112.039497, 79.0], [113.023399, 127.0], [114.055099, 82.0], [119.033798, 187.0], [128.034393, 999.0], [128.436905, 57.0], [130.504303, 71.0], [130.637604, 69.0], [131.033798, 91.0], [140.070007, 87.0], [142.049698, 224.0], [143.034195, 96.0], [161.044205, 112.0], [172.061005, 117.0], [174.077698, 80.0], [179.055801, 72.0], [184.060898, 98.0], [202.071899, 297.0], [203.092804, 105.0], [222.140793, 97.0], [256.712311, 71.0], [277.99881, 159.0], [304.103485, 110.0], [306.200409, 78.0], [322.115112, 607.0], [324.118011, 74.0], [325.128601, 86.0], [394.012207, 91.0], [394.131989, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L_DOPA (delta mass: 68.0474 Da; putative annotation: N/A; putative formula: C2H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:SSA-20200509_neg_2:scan:1189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336040", "EXTRACTSCAN": "14501", "SCANS": "14501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-5980000000-6ab4e3a7b11dbb6f1e2f"}, "peaks": [[76.503304, 119.0], [79.955803, 163.0], [85.027901, 128.0], [87.007401, 160.0], [96.958603, 903.0], [104.209602, 135.0], [111.376099, 160.0], [135.043701, 580.0], [179.0336, 606.0], [196.066299, 999.0], [216.392105, 169.0], [220.065308, 152.0], [220.103394, 284.0], [238.011398, 293.0], [264.058014, 356.0], [264.095093, 577.0], [264.128387, 505.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380985-01_C18H20N2O4_ (delta mass: 920.9971 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1248.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8268:scan:381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336041", "EXTRACTSCAN": "14502", "SCANS": "14502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0379000000-4b194bf9a27f344bd997"}, "peaks": [[94.0298, 32.0], [101.062897, 37.0], [111.044403, 13.0], [119.024696, 106.0], [137.035599, 275.0], [199.001602, 15.0], [200.072998, 35.0], [221.002106, 21.0], [221.0961, 55.0], [225.065598, 378.0], [226.069595, 20.0], [242.989899, 12.0], [243.077499, 333.0], [243.322998, 11.0], [244.078705, 35.0], [327.1362, 999.0], [328.140289, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 238.1571 Da; putative annotation: N/A; putative formula: C14H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S3:scan:3409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336042", "EXTRACTSCAN": "14503", "SCANS": "14503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8600900000-ca308850d7efb472d981"}, "peaks": [[59.012402, 320.0], [61.9869, 22.0], [71.008598, 16.0], [71.012299, 391.0], [73.028, 132.0], [83.012398, 24.0], [85.028, 140.0], [89.022903, 184.0], [95.012299, 11.0], [96.7267, 14.0], [99.007202, 29.0], [101.023003, 266.0], [108.055702, 15.0], [113.023003, 201.0], [116.778999, 14.0], [119.033401, 89.0], [143.033707, 26.0], [155.492996, 14.0], [159.028793, 21.0], [161.044403, 346.0], [163.039001, 17.0], [169.866592, 14.0], [179.054794, 24.0], [191.055405, 20.0], [255.196594, 32.0], [371.207611, 54.0], [417.127411, 20.0], [417.207886, 368.0], [417.250488, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 128.0527 Da; putative annotation: N/A; putative formula: C4H8N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep3_5uL:scan:490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336043", "EXTRACTSCAN": "14504", "SCANS": "14504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-5902000000-d1b6260103476d438678"}, "peaks": [[59.013199, 883.0], [67.760399, 100.0], [71.013496, 999.0], [73.029099, 457.0], [78.9589, 101.0], [83.013603, 222.0], [85.029198, 622.0], [87.008598, 437.0], [89.0243, 449.0], [91.815201, 143.0], [95.013901, 136.0], [96.9599, 124.0], [97.029701, 123.0], [101.024498, 980.0], [103.920097, 170.0], [113.024696, 549.0], [125.0252, 96.0], [125.873703, 372.0], [127.040703, 120.0], [127.8713, 538.0], [129.020096, 127.0], [142.877106, 237.0], [143.866302, 93.0], [144.873901, 328.0], [147.886307, 95.0], [148.910599, 146.0], [156.892807, 250.0], [157.864105, 342.0], [158.889801, 384.0], [159.861496, 470.0], [159.8797, 121.0], [161.046494, 290.0], [162.8405, 153.0], [176.906601, 111.0], [177.078201, 273.0], [182.909607, 138.0], [184.889099, 182.0], [184.9048, 144.0], [185.877701, 147.0], [186.857605, 464.0], [186.885406, 320.0], [193.073502, 213.0], [200.901001, 207.0], [214.880493, 147.0], [230.913406, 120.0], [265.964813, 101.0], [301.946808, 544.0], [303.943298, 900.0], [339.094604, 265.0], [339.133514, 759.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 58.0073 Da; putative annotation: N/A; putative formula: CH3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:6005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336044", "EXTRACTSCAN": "14505", "SCANS": "14505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6890000000-0adf4b17312d06f6f755"}, "peaks": [[59.0187, 77.0], [62.958302, 66.0], [71.991203, 66.0], [75.008003, 66.0], [78.957199, 387.0], [81.032402, 66.0], [82.825996, 66.0], [96.9674, 232.0], [98.974701, 66.0], [99.9263, 66.0], [100.985497, 66.0], [103.008102, 66.0], [116.928101, 232.0], [125.0, 66.0], [136.554306, 66.0], [136.965195, 310.0], [138.980804, 66.0], [140.098007, 66.0], [142.925003, 66.0], [150.975693, 66.0], [152.966293, 66.0], [169.038895, 66.0], [194.904099, 77.0], [195.738907, 66.0], [196.051605, 66.0], [196.9953, 155.0], [212.238907, 66.0], [241.0056, 155.0], [255.229507, 66.0], [256.2453, 66.0], [257.245087, 66.0], [259.026703, 999.0], [264.744202, 66.0], [273.212097, 66.0], [273.367798, 66.0], [279.151306, 66.0], [317.020508, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 102.0221 Da; putative annotation: N/A; putative formula: C6H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_37a_NEG:scan:271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336045", "EXTRACTSCAN": "14506", "SCANS": "14506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9321000000-d705d5b88a866d194219"}, "peaks": [[57.033401, 157.0], [58.833401, 81.0], [59.012699, 284.0], [68.863998, 87.0], [71.012901, 238.0], [72.991997, 201.0], [73.028297, 228.0], [75.007797, 173.0], [78.917702, 158.0], [78.957603, 109.0], [80.915703, 133.0], [80.964302, 145.0], [83.012802, 93.0], [85.028297, 252.0], [87.007698, 999.0], [89.023499, 110.0], [96.044601, 100.0], [96.959099, 610.0], [96.9683, 369.0], [99.007401, 154.0], [101.023399, 238.0], [113.023102, 154.0], [122.060204, 152.0], [124.039398, 127.0], [126.903702, 166.0], [129.018097, 246.0], [138.054596, 122.0], [143.034393, 132.0], [164.070007, 141.0], [164.106598, 95.0], [190.087494, 129.0], [219.629303, 162.0], [219.655701, 339.0], [233.093094, 163.0], [240.512207, 92.0], [259.020996, 148.0], [277.118713, 111.0], [295.091492, 235.0], [339.0784, 327.0], [339.122711, 593.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 342.1162 Da; putative annotation: N/A; putative formula: C12H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_16:scan:4891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336046", "EXTRACTSCAN": "14507", "SCANS": "14507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-1490000000-548b6e2b11645cff1fcb"}, "peaks": [[50.012699, 13.0], [50.015301, 11.0], [59.012798, 28.0], [71.012802, 55.0], [73.028397, 17.0], [83.012802, 12.0], [85.028397, 46.0], [87.007797, 40.0], [89.0233, 26.0], [98.060204, 12.0], [99.007401, 15.0], [101.0233, 77.0], [112.984497, 16.0], [113.023003, 36.0], [128.034195, 800.0], [128.057404, 11.0], [129.037598, 22.0], [131.033997, 21.0], [154.0495, 14.0], [161.044601, 21.0], [168.065399, 15.0], [170.0448, 107.0], [182.044495, 12.0], [200.055603, 999.0], [200.1008, 10.0], [201.059204, 44.0], [212.055695, 45.0], [221.065308, 13.0], [230.065796, 52.0], [254.066605, 32.0], [272.077393, 53.0], [290.087494, 827.0], [290.166412, 11.0], [291.090088, 47.0], [552.267517, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 55.9894 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336047", "EXTRACTSCAN": "14508", "SCANS": "14508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-2813c3b12d7a3926f7a6"}, "peaks": [[83.012199, 118.0], [92.048897, 48.0], [94.028099, 30.0], [104.049004, 31.0], [106.040901, 19.0], [106.064598, 71.0], [107.048599, 82.0], [108.043999, 22.0], [109.028, 19.0], [120.080299, 40.0], [121.028099, 30.0], [132.044006, 31.0], [134.059799, 999.0], [136.015305, 54.0], [136.038895, 11.0], [137.0233, 60.0], [148.039505, 23.0], [149.0233, 43.0], [152.010101, 15.0], [152.070404, 285.0], [153.018295, 20.0], [163.026001, 17.0], [164.070496, 357.0], [164.106995, 12.0], [167.033798, 42.0], [168.041702, 113.0], [175.026398, 11.0], [176.034103, 45.0], [178.049606, 35.0], [181.049698, 33.0], [189.996597, 20.0], [190.049805, 25.0], [193.036697, 12.0], [208.060806, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-NORMETANEPHRINE (delta mass: 79.9573 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D164_NEG:scan:1203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336048", "EXTRACTSCAN": "14509", "SCANS": "14509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-2910000000-dd0f32a1a73cce008976"}, "peaks": [[55.3969, 63.0], [64.651001, 69.0], [67.000504, 68.0], [73.976303, 62.0], [79.956802, 135.0], [81.591904, 75.0], [82.044403, 71.0], [86.767303, 75.0], [93.216003, 70.0], [105.357597, 63.0], [122.036697, 83.0], [136.162994, 74.0], [137.261307, 66.0], [149.047394, 999.0], [157.216293, 90.0], [157.223602, 73.0], [164.071106, 438.0], [173.471802, 267.0], [179.107407, 67.0], [182.081299, 432.0], [238.441605, 78.0], [262.038086, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 750.37 Da; putative annotation: N/A; putative formula: C35H38N22O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:12125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336049", "EXTRACTSCAN": "14510", "SCANS": "14510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-9520100000-a0952b131769eb02ff02"}, "peaks": [[52.689098, 201.0], [53.069599, 186.0], [56.864101, 183.0], [56.916599, 215.0], [57.963501, 230.0], [59.013199, 710.0], [60.166698, 218.0], [62.7173, 226.0], [63.0117, 212.0], [63.763699, 261.0], [64.661797, 219.0], [65.855797, 277.0], [69.565002, 231.0], [71.013397, 551.0], [71.393799, 238.0], [78.324699, 272.0], [89.0243, 999.0], [91.900398, 300.0], [91.912697, 257.0], [93.031197, 223.0], [99.1754, 242.0], [101.0243, 794.0], [111.305496, 291.0], [112.985703, 540.0], [113.024498, 642.0], [114.733498, 277.0], [124.835403, 266.0], [125.024902, 271.0], [131.034302, 412.0], [161.045502, 386.0], [212.194702, 304.0], [226.528702, 288.0], [255.650803, 283.0], [279.13031, 328.0], [293.213013, 717.0], [389.121307, 362.0], [446.582306, 258.0], [453.294098, 277.0], [474.31189, 269.0], [639.447021, 325.0], [695.095398, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 200.0281 Da; putative annotation: N/A; putative formula: C3H8N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:15182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336050", "EXTRACTSCAN": "14511", "SCANS": "14511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8928100000-184a80b4b68cd9f06a03"}, "peaks": [[53.511299, 111.0], [56.201099, 97.0], [56.630199, 101.0], [59.213299, 118.0], [61.0853, 106.0], [64.525299, 109.0], [79.212799, 118.0], [89.023499, 176.0], [92.219803, 121.0], [113.023201, 154.0], [119.033501, 190.0], [122.134499, 122.0], [143.080994, 116.0], [158.194794, 131.0], [179.054901, 259.0], [181.382004, 130.0], [208.292007, 163.0], [265.901611, 158.0], [341.105499, 999.0], [450.765503, 137.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 269.2717 Da; putative annotation: N/A; putative formula: C17H35NO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336051", "EXTRACTSCAN": "14512", "SCANS": "14512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9700200000-54a98de45a97cb0628a6"}, "peaks": [[52.346699, 77.0], [58.6796, 93.0], [59.0131, 538.0], [64.787003, 78.0], [71.013199, 815.0], [73.0289, 340.0], [75.305298, 85.0], [83.013298, 203.0], [85.0289, 549.0], [87.411797, 104.0], [89.024002, 100.0], [95.650597, 81.0], [99.008301, 136.0], [101.0242, 964.0], [101.133598, 87.0], [113.024498, 566.0], [138.8125, 100.0], [159.030304, 189.0], [161.045395, 651.0], [172.130005, 100.0], [176.164902, 112.0], [212.196106, 122.0], [255.599304, 94.0], [320.847595, 106.0], [403.306702, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N,N-Dimethyl-2-(5-nitro-1H-indol-3-yl)ethanamine (delta mass: 43.056 Da; putative annotation: N/A; putative formula: CH5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:4344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336052", "EXTRACTSCAN": "14513", "SCANS": "14513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0190000000-ffafcc9f5a53f4e6a919"}, "peaks": [[92.994797, 24.0], [147.044296, 21.0], [163.075806, 36.0], [175.023697, 11.0], [175.039597, 162.0], [189.091995, 24.0], [203.1073, 12.0], [217.087204, 31.0], [218.095001, 29.0], [231.102905, 20.0], [232.110397, 999.0], [254.985306, 103.0], [275.165497, 448.0], [275.199493, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 30.0096 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "172.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0176_3:scan:588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336053", "EXTRACTSCAN": "14514", "SCANS": "14514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9700000000-92ac88fc307d9fb67dc5"}, "peaks": [[59.0126, 23.0], [60.974098, 23.0], [68.012901, 15.0], [72.963203, 11.0], [72.974098, 999.0], [72.986198, 11.0], [73.028198, 15.0], [73.977402, 14.0], [98.023499, 62.0], [99.985001, 62.0], [111.007401, 10.0], [111.080299, 10.0], [127.075203, 17.0], [141.991104, 13.0], [141.995697, 735.0], [142.998993, 29.0], [144.044296, 52.0], [154.946396, 13.0], [171.101807, 13.0], [172.0065, 101.0], [172.039398, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 73.0052 Da; putative annotation: N/A; putative formula: C4H-1N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-neg-dda:scan:1054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336054", "EXTRACTSCAN": "14515", "SCANS": "14515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0035-6940000000-7aaa4cba12d334823f79"}, "peaks": [[63.9608, 27.0], [64.968697, 15.0], [79.9561, 936.0], [80.963898, 531.0], [93.995598, 97.0], [96.958397, 12.0], [106.065201, 15.0], [107.974701, 13.0], [135.010895, 17.0], [161.026001, 13.0], [163.042496, 192.0], [163.074005, 12.0], [163.0867, 128.0], [170.003799, 15.0], [170.027298, 353.0], [170.041794, 19.0], [172.042694, 54.0], [174.955093, 11.0], [179.037903, 39.0], [183.011398, 149.0], [184.019302, 146.0], [197.0271, 101.0], [199.042603, 999.0], [199.096298, 21.0], [201.993805, 26.0], [211.0065, 17.0], [216.009201, 247.0], [216.0289, 16.0], [242.998901, 218.0], [243.043198, 473.0], [243.085602, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one (delta mass: 354.2344 Da; putative annotation: N/A; putative formula: C19H34N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_GA7_01_3201:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336055", "EXTRACTSCAN": "14516", "SCANS": "14516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0019000000-62f7c17e72d104d2414c"}, "peaks": [[141.496796, 32.0], [145.026398, 49.0], [170.038101, 78.0], [174.537598, 33.0], [202.031906, 100.0], [256.999908, 57.0], [258.013489, 44.0], [286.007812, 176.0], [301.035706, 65.0], [314.007111, 47.0], [315.055115, 85.0], [328.879608, 79.0], [329.031189, 325.0], [329.076904, 83.0], [329.360687, 26.0], [344.053986, 602.0], [359.075592, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347607-02!2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (delta mass: 440.137 Da; putative annotation: N/A; putative formula: C26H20N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E5_GE5_01_3044:scan:548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336056", "EXTRACTSCAN": "14517", "SCANS": "14517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0590200000-dbe43e1b2bd3cc2bce4c"}, "peaks": [[71.882797, 28.0], [77.777496, 15.0], [87.4562, 16.0], [123.081398, 49.0], [139.038605, 29.0], [151.077301, 32.0], [165.088501, 109.0], [195.066101, 864.0], [196.066895, 17.0], [204.983597, 30.0], [205.935196, 82.0], [207.066895, 391.0], [208.4431, 17.0], [208.7444, 11.0], [209.082993, 999.0], [221.080597, 314.0], [226.001694, 41.0], [235.1698, 23.0], [417.157898, 574.0], [418.161407, 40.0], [676.931213, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid (delta mass: 330.1705 Da; putative annotation: N/A; putative formula: C18H18N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_RG11_01_3014:scan:412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336057", "EXTRACTSCAN": "14518", "SCANS": "14518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0369000000-31c80f8902b82d123de7"}, "peaks": [[125.994598, 10.0], [141.129395, 19.0], [155.140396, 29.0], [167.143494, 36.0], [177.161896, 21.0], [179.180603, 123.0], [181.164902, 14.0], [193.158203, 33.0], [195.179901, 23.0], [197.191193, 65.0], [211.167099, 28.0], [213.187698, 81.0], [223.1716, 158.0], [239.165298, 14.0], [267.1586, 480.0], [329.161804, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RESORCINOL MONOACETATE (delta mass: 79.0628 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_N:scan:636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336058", "EXTRACTSCAN": "14519", "SCANS": "14519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-094b1524b5735a2a7982"}, "peaks": [[57.033901, 23.0], [59.013, 48.0], [73.028999, 16.0], [74.0242, 25.0], [79.9571, 290.0], [80.964897, 97.0], [81.952904, 16.0], [88.0401, 21.0], [96.9599, 64.0], [100.076698, 16.0], [101.024498, 356.0], [101.060898, 96.0], [102.056198, 114.0], [106.980797, 16.0], [107.050102, 74.0], [108.0457, 37.0], [124.0075, 20.0], [125.097198, 351.0], [128.035507, 148.0], [130.087402, 47.0], [132.045303, 70.0], [141.092499, 17.0], [142.086899, 18.0], [142.123505, 43.0], [143.118607, 116.0], [144.102798, 65.0], [145.014404, 498.0], [146.046402, 21.0], [146.734802, 16.0], [150.019608, 15.0], [150.056198, 219.0], [151.040207, 999.0], [151.076508, 451.0], [156.955795, 21.0], [168.102997, 22.0], [169.087204, 311.0], [170.082397, 100.0], [178.019104, 19.0], [184.9505, 146.0], [186.1147, 76.0], [187.006607, 19.0], [187.097198, 22.0], [188.092896, 412.0], [212.092804, 42.0], [213.076797, 45.0], [229.071793, 189.0], [229.574097, 88.0], [230.013794, 27.0], [230.068802, 46.0], [230.103607, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 381.1383 Da; putative annotation: N/A; putative formula: C13H23N3O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_2:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336059", "EXTRACTSCAN": "14520", "SCANS": "14520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1930100000-53271317a55cf0d92548"}, "peaks": [[55.017899, 32.0], [58.028702, 47.0], [59.012798, 246.0], [71.012802, 56.0], [80.0495, 18.0], [82.028702, 21.0], [83.012703, 53.0], [86.023697, 45.0], [88.039703, 16.0], [89.0233, 138.0], [98.023903, 26.0], [98.059898, 21.0], [99.007599, 20.0], [100.039398, 618.0], [101.023399, 293.0], [112.039398, 57.0], [117.755501, 15.0], [119.024399, 24.0], [119.033897, 424.0], [124.039398, 798.0], [125.023598, 71.0], [125.042801, 19.0], [127.039101, 15.0], [128.034103, 80.0], [136.039398, 36.0], [140.034302, 33.0], [142.038498, 17.0], [142.050201, 225.0], [148.608994, 15.0], [154.050003, 67.0], [160.059998, 37.0], [166.050201, 284.0], [177.095505, 75.0], [184.061005, 181.0], [200.056396, 27.0], [202.071503, 999.0], [203.074295, 26.0], [220.081802, 20.0], [224.562607, 19.0], [276.109192, 86.0], [304.104004, 91.0], [344.152588, 20.0], [345.130005, 16.0], [362.165405, 106.0], [405.151703, 407.0], [406.157013, 31.0], [530.200684, 43.0], [548.209229, 58.0], [565.241272, 53.0], [601.22052, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 384.1784 Da; putative annotation: N/A; putative formula: C19H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336060", "EXTRACTSCAN": "14521", "SCANS": "14521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3920010000-ae06fb8adc4703bab6df"}, "peaks": [[54.486099, 49.0], [58.8428, 44.0], [59.012699, 112.0], [61.658401, 51.0], [71.012802, 117.0], [71.364403, 52.0], [73.028397, 218.0], [75.903999, 62.0], [76.715202, 50.0], [83.012703, 68.0], [89.023102, 97.0], [96.998001, 45.0], [97.028297, 128.0], [101.0233, 999.0], [103.039101, 138.0], [103.741501, 56.0], [105.393204, 51.0], [108.498703, 65.0], [113.023102, 81.0], [115.038902, 54.0], [119.033798, 58.0], [131.033997, 70.0], [134.433701, 49.0], [143.033905, 185.0], [161.044296, 435.0], [163.059998, 373.0], [205.070999, 149.0], [215.620804, 190.0], [223.944794, 63.0], [238.199005, 59.0], [247.081696, 358.0], [257.692108, 50.0], [303.494385, 115.0], [303.514587, 83.0], [352.463196, 51.0], [434.976898, 53.0], [506.361786, 68.0], [519.244324, 148.0], [532.828613, 57.0], [547.566101, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 336.2286 Da; putative annotation: N/A; putative formula: C14H33N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336061", "EXTRACTSCAN": "14522", "SCANS": "14522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9600050000-8c53a7921dc824b29267"}, "peaks": [[71.012299, 263.0], [72.9916, 171.0], [73.9216, 43.0], [75.007301, 459.0], [77.093697, 48.0], [79.122803, 45.0], [85.028, 317.0], [87.007202, 136.0], [89.023003, 114.0], [99.006897, 81.0], [101.022102, 59.0], [103.002403, 49.0], [113.023003, 515.0], [115.001198, 55.0], [115.038597, 115.0], [118.753502, 47.0], [131.033997, 74.0], [161.346298, 56.0], [175.024307, 62.0], [193.035095, 269.0], [232.633408, 51.0], [266.832214, 63.0], [360.9953, 57.0], [529.266113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 280.0945 Da; putative annotation: N/A; putative formula: C14H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_20LM_BESC-258-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run41:scan:1794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336062", "EXTRACTSCAN": "14523", "SCANS": "14523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-8954800000-e4516af969452145321c"}, "peaks": [[56.3484, 19.0], [58.005001, 22.0], [59.013199, 348.0], [61.9879, 24.0], [69.394203, 22.0], [71.013397, 269.0], [72.992699, 26.0], [73.0289, 82.0], [83.013199, 36.0], [85.029198, 89.0], [89.024101, 142.0], [90.014297, 20.0], [93.034401, 30.0], [93.085899, 21.0], [95.013901, 35.0], [97.029999, 27.0], [99.008499, 34.0], [101.0243, 263.0], [103.0401, 85.0], [113.024597, 154.0], [118.992203, 22.0], [119.035004, 68.0], [125.0243, 173.0], [131.035202, 154.0], [140.172699, 24.0], [143.034607, 28.0], [153.186096, 23.0], [156.517899, 24.0], [161.045593, 131.0], [163.061295, 204.0], [178.569794, 24.0], [247.081894, 47.0], [269.10321, 730.0], [299.054688, 53.0], [307.067688, 29.0], [307.103394, 726.0], [401.144409, 999.0], [435.004395, 30.0], [461.109314, 72.0], [461.166901, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 42.9957 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201905_SW_2674_neg:scan:3448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336063", "EXTRACTSCAN": "14524", "SCANS": "14524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-c224b0e3c315473f193a"}, "peaks": [[57.413101, 13.0], [61.9879, 22.0], [100.008499, 18.0], [101.005203, 14.0], [105.301903, 10.0], [116.928497, 128.0], [117.0233, 10.0], [117.045799, 999.0], [131.984604, 18.0], [132.917603, 25.0], [132.981598, 17.0], [136.404404, 10.0], [141.928299, 14.0], [142.9245, 19.0], [159.893799, 49.0], [159.938797, 14.0], [160.040695, 27.0], [160.051498, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 304.2041 Da; putative annotation: N/A; putative formula: C19H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336064", "EXTRACTSCAN": "14525", "SCANS": "14525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-9434000000-0f4cc39e1f47d349cafe"}, "peaks": [[56.902599, 96.0], [57.0331, 103.0], [59.012299, 392.0], [71.012199, 367.0], [72.991302, 110.0], [74.965897, 92.0], [75.007202, 305.0], [78.7967, 98.0], [82.509003, 105.0], [85.027901, 665.0], [87.007599, 125.0], [95.012398, 130.0], [99.007301, 154.0], [111.190002, 102.0], [113.023003, 807.0], [123.680298, 102.0], [160.466705, 123.0], [175.023895, 130.0], [189.888306, 100.0], [241.081207, 110.0], [259.206909, 999.0], [303.197113, 975.0], [303.40271, 113.0], [372.027588, 105.0], [374.484589, 103.0], [394.109314, 99.0], [394.332611, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxysalicylic acid - 10eV (delta mass: 400.1362 Da; putative annotation: N/A; putative formula: C31H16N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RM_BESC-448-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1008:scan:2867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336065", "EXTRACTSCAN": "14526", "SCANS": "14526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-1920210000-1b1256133e4d6d022d18"}, "peaks": [[59.013199, 95.0], [67.018402, 45.0], [68.997597, 57.0], [69.034103, 48.0], [71.013298, 177.0], [85.029198, 93.0], [89.0242, 152.0], [91.0187, 90.0], [95.013702, 158.0], [97.029404, 37.0], [101.024399, 129.0], [108.021698, 637.0], [109.029404, 157.0], [111.008598, 35.0], [113.024597, 74.0], [119.034798, 74.0], [121.029503, 140.0], [123.008797, 277.0], [123.045197, 238.0], [125.0243, 78.0], [132.021606, 41.0], [135.008698, 170.0], [136.016693, 50.0], [137.024399, 188.0], [139.003799, 51.0], [148.016693, 55.0], [150.032196, 141.0], [151.003601, 36.0], [152.011505, 427.0], [153.019302, 270.0], [162.032104, 185.0], [163.039703, 39.0], [166.026901, 44.0], [167.034897, 522.0], [177.055695, 47.0], [178.026993, 214.0], [179.034607, 37.0], [193.050598, 49.0], [197.060501, 107.0], [209.045197, 64.0], [213.055298, 50.0], [221.0457, 357.0], [237.040298, 73.0], [243.066101, 499.0], [323.098389, 38.0], [375.072906, 67.0], [405.080414, 999.0], [447.093811, 79.0], [459.113403, 140.0], [567.13501, 573.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 514.3138 Da; putative annotation: N/A; putative formula: C27H46O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:11940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336066", "EXTRACTSCAN": "14527", "SCANS": "14527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m5r-9811000000-10ac32458659237b8173"}, "peaks": [[52.8265, 124.0], [55.173599, 107.0], [56.734402, 126.0], [57.592201, 114.0], [58.793499, 120.0], [59.013302, 675.0], [71.013397, 628.0], [74.427399, 168.0], [77.364098, 133.0], [81.015701, 151.0], [85.029099, 171.0], [89.0242, 999.0], [101.024399, 629.0], [102.705299, 133.0], [112.985901, 237.0], [113.024696, 376.0], [119.035301, 390.0], [129.019302, 187.0], [131.035095, 592.0], [149.045593, 264.0], [179.055496, 165.0], [191.056, 396.0], [205.485306, 146.0], [231.166397, 148.0], [287.223297, 234.0], [304.764801, 159.0], [324.486115, 144.0], [351.925415, 173.0], [385.925293, 148.0], [480.101715, 165.0], [487.885498, 143.0], [532.082703, 148.0], [536.069824, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,9-dihydroxy-7-(hydroxymethyl)-5,7-dimethyl-4,5a,6,8,8a,9-hexahydro-1H-azuleno[5,6-c]furan-3-one (delta mass: 564.2728 Da; putative annotation: N/A; putative formula: C18H36N12O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G2_GG2_01_8338:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336067", "EXTRACTSCAN": "14528", "SCANS": "14528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000000-36adb0c9eb95fe102faa"}, "peaks": [[155.109406, 14.0], [183.101898, 14.0], [189.1297, 23.0], [193.1203, 12.0], [195.141495, 44.0], [219.137802, 75.0], [235.136902, 14.0], [237.149704, 342.0], [238.155106, 12.0], [245.117706, 11.0], [263.130005, 80.0], [281.140289, 999.0], [282.145111, 65.0], [563.289124, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 318.131 Da; putative annotation: N/A; putative formula: C14H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B11:scan:1192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336068", "EXTRACTSCAN": "14529", "SCANS": "14529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lb-3940000000-55adbedf0fad62b93a76"}, "peaks": [[51.5299, 140.0], [66.676201, 148.0], [83.049698, 460.0], [83.269402, 179.0], [85.095001, 187.0], [85.7351, 154.0], [109.260101, 196.0], [148.223602, 211.0], [154.463104, 222.0], [155.071198, 375.0], [165.055695, 345.0], [169.086105, 279.0], [179.071396, 410.0], [187.697601, 220.0], [189.0914, 999.0], [197.082199, 301.0], [228.583893, 179.0], [283.110992, 496.0], [295.136292, 940.0], [371.121002, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 218.152 Da; putative annotation: N/A; putative formula: C11H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8386:scan:884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336069", "EXTRACTSCAN": "14530", "SCANS": "14530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0003907000-e799677c4833808b96b2"}, "peaks": [[181.086197, 95.0], [285.071808, 10.0], [343.153595, 129.0], [355.117401, 15.0], [369.095795, 18.0], [369.136414, 294.0], [383.220612, 10.0], [413.197601, 21.0], [423.178802, 50.0], [427.213013, 903.0], [481.261993, 225.0], [663.355774, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 424.195 Da; putative annotation: N/A; putative formula: C21H33N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B12_Apple_Apple2:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336070", "EXTRACTSCAN": "14531", "SCANS": "14531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kft-9732020000-d03a4e30573b09c42eae"}, "peaks": [[55.0182, 28.0], [57.033699, 61.0], [59.0131, 715.0], [69.0345, 15.0], [71.013496, 765.0], [72.992302, 35.0], [73.028999, 373.0], [75.008202, 17.0], [81.034203, 23.0], [83.013298, 117.0], [85.029404, 316.0], [87.008102, 37.0], [89.024002, 389.0], [95.013199, 29.0], [99.009102, 73.0], [99.045502, 19.0], [101.024101, 987.0], [109.029297, 21.0], [113.024399, 390.0], [118.080803, 16.0], [119.034599, 99.0], [123.083199, 21.0], [125.024002, 60.0], [127.041, 31.0], [130.207901, 15.0], [131.070496, 15.0], [134.465698, 18.0], [137.023193, 16.0], [143.034897, 35.0], [145.049698, 100.0], [159.029694, 36.0], [161.045807, 312.0], [161.057693, 25.0], [163.041702, 33.0], [166.026306, 15.0], [167.072205, 29.0], [179.057297, 32.0], [181.051102, 37.0], [187.097702, 77.0], [205.109604, 16.0], [211.062302, 30.0], [217.108002, 154.0], [249.133102, 999.0], [277.150787, 18.0], [307.104187, 21.0], [395.192108, 885.0], [424.950409, 16.0], [444.06839, 18.0], [523.601196, 17.0], [557.24469, 760.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 752.3464 Da; putative annotation: N/A; putative formula: C47H48N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D10_34:scan:1564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336071", "EXTRACTSCAN": "14532", "SCANS": "14532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-8912100000-48cbda1ee1d6f83ac11e"}, "peaks": [[50.670799, 98.0], [54.378201, 95.0], [59.0131, 559.0], [68.8078, 86.0], [71.013199, 375.0], [73.0289, 337.0], [82.5028, 89.0], [83.013199, 142.0], [89.023804, 297.0], [91.891098, 150.0], [101.024101, 317.0], [108.252701, 111.0], [116.925797, 116.0], [119.034897, 127.0], [133.636002, 113.0], [138.117599, 97.0], [157.667404, 110.0], [161.045303, 999.0], [179.055801, 384.0], [213.9198, 111.0], [221.067307, 263.0], [291.648193, 151.0], [303.475586, 131.0], [341.109314, 171.0], [353.84729, 113.0], [383.11911, 264.0], [404.089691, 132.0], [425.129211, 151.0], [545.174011, 169.0], [621.903381, 123.0], [635.504517, 134.0], [758.024597, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 702.3835 Da; putative annotation: N/A; putative formula: C49H46N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:2008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336072", "EXTRACTSCAN": "14533", "SCANS": "14533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9810100000-3b81af0d964be37e0e8d"}, "peaks": [[59.012901, 999.0], [63.5354, 128.0], [71.0131, 681.0], [85.028702, 369.0], [89.024101, 677.0], [101.0242, 588.0], [113.0243, 621.0], [119.034897, 286.0], [125.024498, 147.0], [149.544403, 192.0], [161.045105, 250.0], [163.369095, 161.0], [179.055801, 345.0], [198.366699, 176.0], [221.066696, 284.0], [235.319199, 158.0], [297.648804, 165.0], [381.485901, 184.0], [474.084808, 186.0], [475.445496, 203.0], [565.659119, 179.0], [640.922119, 172.0], [851.116577, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 60.0243 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336073", "EXTRACTSCAN": "14534", "SCANS": "14534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9101000000-9598c612683773b170aa"}, "peaks": [[59.014198, 999.0], [59.021, 86.0], [71.014297, 168.0], [73.030502, 80.0], [85.0298, 106.0], [89.024399, 144.0], [101.025597, 176.0], [113.025398, 169.0], [261.082397, 59.0], [381.134003, 239.0], [411.138092, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 27.974 Da; putative annotation: N/A; putative formula: CO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_12_T10_NEG:scan:2623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336074", "EXTRACTSCAN": "14535", "SCANS": "14535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9400000000-3a5f2ba8e9828d936602"}, "peaks": [[55.017899, 177.0], [55.018299, 237.0], [55.0187, 190.0], [59.012501, 333.0], [59.012901, 568.0], [59.013302, 725.0], [59.013699, 551.0], [59.014198, 315.0], [71.012299, 295.0], [71.012901, 532.0], [71.013397, 727.0], [71.014, 599.0], [71.014603, 357.0], [72.991997, 243.0], [72.992599, 368.0], [72.993202, 348.0], [72.993698, 219.0], [73.028603, 160.0], [73.029198, 197.0], [75.007599, 247.0], [75.008202, 384.0], [75.008797, 384.0], [75.009399, 247.0], [80.964699, 205.0], [80.965302, 197.0], [85.029099, 179.0], [85.0299, 165.0], [89.023102, 266.0], [89.023903, 435.0], [89.024696, 482.0], [89.025497, 329.0], [89.026299, 171.0], [89.039001, 183.0], [89.039803, 215.0], [101.023598, 162.0], [101.024597, 179.0], [131.034103, 219.0], [131.035507, 235.0], [131.036896, 157.0], [133.028397, 238.0], [133.0298, 266.0], [133.031296, 180.0], [177.014801, 443.0], [177.016998, 768.0], [177.019302, 999.0], [177.0215, 771.0], [177.023697, 451.0], [177.075806, 243.0], [177.078003, 264.0], [177.080307, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 3'-monophosphate (delta mass: 195.9544 Da; putative annotation: N/A; putative formula: C2H4N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S3_W1:scan:2872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336075", "EXTRACTSCAN": "14536", "SCANS": "14536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0059100000-922a9dd73ec95bac7d81"}, "peaks": [[78.959198, 20.0], [211.001297, 649.0], [322.045288, 999.0], [420.022186, 116.0], [518.221497, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(16:1_18:1) - [3-[hexadec-9-enoyloxy]-2-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 68.2834 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.802000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DXB-2:scan:3437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336076", "EXTRACTSCAN": "14537", "SCANS": "14537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0281101090-4694f7622f25b64d85a3"}, "peaks": [[142.012299, 59.0], [152.996094, 76.0], [173.840302, 38.0], [197.972107, 39.0], [198.0746, 47.0], [241.012405, 96.0], [241.926804, 39.0], [253.217697, 137.0], [255.232498, 53.0], [281.24881, 454.0], [282.252014, 128.0], [303.449005, 73.0], [308.11441, 49.0], [417.240112, 70.0], [425.539612, 42.0], [579.294678, 70.0], [609.920227, 43.0], [612.678589, 46.0], [696.516907, 55.0], [744.552979, 47.0], [775.549927, 50.0], [833.516785, 999.0], [901.516785, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 325.8805 Da; putative annotation: N/A; putative formula: C15H2O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.937000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep3:scan:368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336077", "EXTRACTSCAN": "14538", "SCANS": "14538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-5920000000-ba0fb12f28126e4a9e7e"}, "peaks": [[59.013901, 266.0], [60.016899, 48.0], [61.017799, 24.0], [63.975601, 24.0], [63.9786, 36.0], [71.013901, 292.0], [72.016899, 33.0], [73.029602, 30.0], [85.029503, 23.0], [87.009003, 108.0], [89.024498, 497.0], [90.027702, 74.0], [91.028397, 95.0], [96.922096, 50.0], [97.011902, 299.0], [101.024498, 283.0], [102.027702, 60.0], [103.028702, 39.0], [104.954002, 42.0], [112.985703, 999.0], [113.024498, 143.0], [114.027901, 49.0], [115.028603, 26.0], [119.034599, 75.0], [121.039398, 31.0], [131.034897, 35.0], [143.034805, 71.0], [144.037903, 23.0], [145.039993, 27.0], [161.045502, 74.0], [162.049194, 35.0], [164.927094, 176.0], [164.999496, 141.0], [174.956207, 103.0], [179.056305, 380.0], [180.059006, 70.0], [180.8992, 29.0], [180.973099, 91.0], [181.060699, 150.0], [221.066498, 216.0], [222.070908, 120.0], [223.071396, 162.0], [232.894501, 29.0], [232.914902, 54.0], [232.987198, 218.0], [242.942001, 36.0], [248.960098, 105.0], [300.973785, 53.0], [325.105103, 26.0], [505.166199, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 245.8554 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.911000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098365_n:scan:105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336078", "EXTRACTSCAN": "14539", "SCANS": "14539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-8931000000-2e8fee6245b6a583bde1"}, "peaks": [[55.167099, 79.0], [59.012501, 765.0], [71.012398, 866.0], [72.991699, 215.0], [73.028, 290.0], [75.007103, 639.0], [80.058601, 87.0], [85.028099, 256.0], [87.007202, 292.0], [89.022903, 752.0], [91.570198, 94.0], [96.958801, 704.0], [97.028, 253.0], [99.007599, 110.0], [101.023003, 999.0], [104.519798, 105.0], [106.720497, 103.0], [110.536598, 99.0], [112.984299, 155.0], [113.0233, 754.0], [113.344299, 124.0], [118.964897, 136.0], [119.033897, 391.0], [125.0233, 126.0], [129.017899, 297.0], [131.033798, 139.0], [142.973907, 161.0], [142.983597, 124.0], [154.973801, 141.0], [158.977402, 195.0], [159.029602, 167.0], [161.044693, 321.0], [174.955399, 335.0], [179.054993, 284.0], [186.928101, 622.0], [196.976196, 143.0], [201.997696, 101.0], [202.902893, 136.0], [204.9664, 254.0], [209.717697, 132.0], [217.031998, 136.0], [221.066406, 643.0], [238.880203, 121.0], [254.918793, 233.0], [272.938995, 131.0], [288.935089, 357.0], [316.224213, 147.0], [357.103912, 861.0], [379.082001, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-2-carbaldehyde (delta mass: 18.0089 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:60:scan:3284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336079", "EXTRACTSCAN": "14540", "SCANS": "14540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-e791887462b64aaf3170"}, "peaks": [[87.925797, 28.0], [101.952599, 13.0], [102.949699, 136.0], [103.921204, 58.0], [116.051598, 12.0], [123.946701, 20.0], [144.045105, 417.0], [145.048599, 17.0], [146.060699, 16.0], [146.938293, 70.0], [172.039001, 999.0], [173.042007, 49.0], [190.049194, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100610 Thymidine-5'-diphosphate|dTDP|deoxy-TDP|Deoxythymidine 5'-diphosphate|Thymidine 5'-diphosphate (delta mass: 173.106 Da; putative annotation: N/A; putative formula: C9H11N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:4:scan:5083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336080", "EXTRACTSCAN": "14541", "SCANS": "14541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9732230000-02022197e4929a2bd754"}, "peaks": [[74.093697, 11.0], [78.959503, 999.0], [91.914803, 13.0], [96.970703, 113.0], [125.036598, 78.0], [144.893494, 13.0], [158.924393, 713.0], [176.934494, 75.0], [176.994598, 71.0], [188.994904, 16.0], [195.0056, 18.0], [238.950897, 13.0], [256.962585, 247.0], [269.994507, 19.0], [274.973114, 121.0], [275.577515, 13.0], [303.03949, 12.0], [314.020599, 44.0], [314.371185, 12.0], [321.049286, 12.0], [332.027588, 11.0], [383.0065, 162.0], [401.015808, 298.0], [428.163086, 12.0], [471.986786, 13.0], [556.111511, 241.0], [574.120728, 171.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,6,7,8,9-pentahydro-4aH-carbazole-3-carboxylic acid CollisionEnergy:102040\"\" (delta mass: 5.4126 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S082:scan:4104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336081", "EXTRACTSCAN": "14542", "SCANS": "14542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0390000000-cc2e8f80b16b99dbd070"}, "peaks": [[131.083099, 337.0], [170.091507, 256.0], [214.024796, 431.0], [214.083801, 999.0], [215.104996, 144.0], [217.107193, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 251.0946 Da; putative annotation: N/A; putative formula: C16H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336082", "EXTRACTSCAN": "14543", "SCANS": "14543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2790100000-dea830aa43a95ef84a02"}, "peaks": [[59.0191, 22.0], [59.028099, 17.0], [71.0159, 117.0], [73.036003, 60.0], [83.017403, 19.0], [85.030602, 32.0], [89.025803, 37.0], [89.036102, 13.0], [101.024696, 158.0], [113.026199, 98.0], [119.034798, 54.0], [143.0392, 70.0], [159.028397, 63.0], [161.045898, 462.0], [179.059204, 88.0], [221.068604, 21.0], [233.071793, 41.0], [245.066605, 16.0], [245.0728, 24.0], [249.092606, 25.0], [250.099701, 11.0], [251.114105, 999.0], [263.065613, 17.0], [263.082306, 25.0], [412.166107, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 176.0496 Da; putative annotation: N/A; putative formula: C9H9N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336083", "EXTRACTSCAN": "14544", "SCANS": "14544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bw9-5911000000-570cf5ddab0c5ab8906e"}, "peaks": [[57.0401, 510.0], [59.016201, 999.0], [59.0224, 74.0], [71.013397, 244.0], [71.018402, 81.0], [85.033897, 267.0], [89.024002, 500.0], [101.027298, 194.0], [113.025101, 872.0], [119.037102, 211.0], [131.043701, 829.0], [149.038605, 471.0], [153.090805, 239.0], [159.037094, 243.0], [162.014999, 491.0], [182.033096, 651.0], [221.061295, 287.0], [222.071396, 575.0], [325.098114, 870.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 88.0161 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-1-E237_IR002_199:scan:1796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336084", "EXTRACTSCAN": "14545", "SCANS": "14545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9310000000-cdfd2809f96ed6c3689c"}, "peaks": [[52.8148, 34.0], [55.017502, 32.0], [58.2556, 36.0], [59.012199, 353.0], [61.740601, 36.0], [65.987503, 36.0], [71.012199, 999.0], [73.027802, 225.0], [81.337997, 48.0], [83.0121, 79.0], [85.027802, 433.0], [85.999298, 56.0], [87.007301, 275.0], [89.022903, 194.0], [95.012604, 53.0], [99.2379, 39.0], [101.023003, 508.0], [113.022903, 221.0], [125.746696, 45.0], [161.044495, 207.0], [201.111893, 97.0], [218.1763, 40.0], [275.068909, 40.0], [291.144714, 312.0], [304.799408, 46.0], [423.187714, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 57.957 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:5363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336085", "EXTRACTSCAN": "14546", "SCANS": "14546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-f9a097f11c3148e2efc2"}, "peaks": [[59.012402, 308.0], [60.015701, 19.0], [103.918602, 17.0], [124.005699, 10.0], [134.059296, 155.0], [154.009796, 14.0], [154.048904, 12.0], [176.969803, 13.0], [178.049103, 999.0], [179.052505, 45.0], [194.979996, 26.0], [209.945801, 11.0], [236.007904, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 410.2161 Da; putative annotation: N/A; putative formula: C19H38O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:2660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336086", "EXTRACTSCAN": "14547", "SCANS": "14547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-c79c623ab55db168ed36"}, "peaks": [[82.028603, 38.0], [84.044197, 11.0], [88.039101, 20.0], [96.008202, 13.0], [96.958801, 18.0], [98.023499, 13.0], [108.080597, 11.0], [110.023598, 52.0], [112.0392, 16.0], [113.070801, 27.0], [114.054901, 38.0], [116.070602, 128.0], [127.050301, 45.0], [127.0867, 33.0], [128.034195, 999.0], [129.102402, 21.0], [137.107605, 16.0], [141.066299, 11.0], [144.076904, 17.0], [151.086502, 17.0], [152.070908, 10.0], [155.081802, 23.0], [155.117599, 13.0], [157.133606, 13.0], [163.086899, 23.0], [166.086594, 32.0], [169.097595, 12.0], [181.097504, 39.0], [183.113205, 322.0], [197.103699, 17.0], [200.139893, 73.0], [201.124207, 22.0], [215.1147, 13.0], [225.087799, 16.0], [227.1035, 413.0], [242.151596, 16.0], [245.113602, 14.0], [280.166504, 23.0], [286.140808, 16.0], [365.218597, 20.0], [427.230499, 15.0], [655.336914, 22.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 320.2343 Da; putative annotation: N/A; putative formula: C14H33N4O2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:7392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336087", "EXTRACTSCAN": "14548", "SCANS": "14548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900100000-c7bb5222c16b11ef9dae"}, "peaks": [[52.5588, 19.0], [54.935001, 18.0], [57.369202, 16.0], [61.277302, 15.0], [61.986801, 19.0], [65.338501, 16.0], [99.363602, 18.0], [107.934898, 16.0], [121.028198, 48.0], [121.684898, 19.0], [121.715698, 21.0], [122.0354, 19.0], [123.0439, 137.0], [135.043793, 122.0], [147.288803, 21.0], [149.023499, 80.0], [150.030899, 184.0], [151.025803, 22.0], [151.038803, 999.0], [151.051102, 39.0], [163.130402, 19.0], [165.054504, 145.0], [177.018295, 38.0], [181.560394, 19.0], [193.049805, 32.0], [217.292801, 16.0], [227.336594, 21.0], [230.018005, 23.0], [281.15979, 22.0], [353.136993, 26.0], [374.910187, 19.0], [408.9823, 32.0], [427.252014, 33.0], [457.256409, 140.0], [489.279907, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 230.0729 Da; putative annotation: N/A; putative formula: C17H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336088", "EXTRACTSCAN": "14549", "SCANS": "14549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9825100000-dc5d38d8b873c6e2b1cb"}, "peaks": [[59.014099, 717.0], [71.014297, 476.0], [73.0298, 156.0], [79.244698, 157.0], [89.024696, 999.0], [94.227898, 152.0], [99.009598, 220.0], [100.9338, 345.0], [101.025101, 493.0], [114.951103, 147.0], [119.035896, 163.0], [122.652, 144.0], [123.046097, 584.0], [143.910294, 143.0], [149.046295, 327.0], [161.045303, 241.0], [176.864594, 134.0], [211.098999, 896.0], [341.035614, 442.0], [341.088806, 226.0], [347.046814, 230.0], [359.046387, 229.0], [363.042114, 236.0], [363.167603, 315.0], [381.182495, 153.0], [409.101013, 304.0], [409.172485, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 307.1631 Da; putative annotation: N/A; putative formula: C13H25NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_B2:scan:884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336089", "EXTRACTSCAN": "14550", "SCANS": "14550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-8980000000-b3efcec89f7b33624a99"}, "peaks": [[50.565102, 32.0], [55.6926, 32.0], [56.6576, 31.0], [59.013199, 149.0], [62.099899, 40.0], [71.013298, 271.0], [72.888397, 43.0], [73.028999, 146.0], [85.029198, 109.0], [89.024002, 127.0], [99.008904, 59.0], [101.024498, 415.0], [111.906403, 41.0], [113.024498, 195.0], [117.9814, 46.0], [159.029907, 90.0], [161.045502, 329.0], [212.346893, 43.0], [293.160706, 999.0], [304.382599, 49.0], [425.203003, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 298.2507 Da; putative annotation: N/A; putative formula: C18H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F7:scan:1887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336090", "EXTRACTSCAN": "14551", "SCANS": "14551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9120000000-3f30ae4048229ba0948c"}, "peaks": [[59.0131, 600.0], [63.774502, 103.0], [71.013496, 653.0], [86.821701, 120.0], [89.024101, 999.0], [101.023598, 241.0], [119.035202, 167.0], [161.043198, 129.0], [280.991302, 147.0], [297.243713, 459.0], [297.900909, 143.0], [360.993713, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 679.6124 Da; putative annotation: N/A; putative formula: C43H77N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.669000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:Blank_NEG_1:scan:7147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336091", "EXTRACTSCAN": "14552", "SCANS": "14552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-9440102010-338729f8c92ec18195fa"}, "peaks": [[59.013802, 999.0], [71.013901, 588.0], [89.024399, 940.0], [101.024399, 533.0], [119.034698, 221.0], [162.670303, 173.0], [180.533005, 200.0], [238.423492, 190.0], [246.679504, 205.0], [247.551697, 183.0], [281.248291, 784.0], [340.250488, 247.0], [438.39621, 427.0], [539.638489, 187.0], [678.605774, 312.0], [696.624023, 306.0], [773.533875, 240.0], [842.039612, 189.0], [858.663574, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 288.1928 Da; putative annotation: N/A; putative formula: C12H20N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336092", "EXTRACTSCAN": "14553", "SCANS": "14553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-9402100000-2f34a136c52b20e30f6d"}, "peaks": [[59.013, 520.0], [68.605301, 120.0], [71.013199, 850.0], [71.902603, 115.0], [73.028801, 355.0], [78.974503, 120.0], [83.013199, 158.0], [85.029099, 322.0], [89.023697, 145.0], [89.7034, 130.0], [91.890099, 287.0], [101.024101, 999.0], [113.024498, 245.0], [161.045502, 396.0], [284.36911, 129.0], [297.756714, 136.0], [305.197815, 492.0], [340.916595, 160.0], [358.701691, 138.0], [467.248688, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 164.063 Da; putative annotation: N/A; putative formula: C5H14N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098471_n:scan:926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336093", "EXTRACTSCAN": "14554", "SCANS": "14554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8926010000-056b6544e24e61a3fe40"}, "peaks": [[59.012299, 669.0], [59.562901, 239.0], [59.689098, 185.0], [62.804001, 193.0], [63.280499, 204.0], [69.530403, 190.0], [70.422203, 191.0], [71.012299, 661.0], [72.7145, 205.0], [89.023003, 743.0], [91.062103, 202.0], [97.010201, 192.0], [101.022903, 395.0], [104.8955, 206.0], [135.043793, 999.0], [149.059692, 337.0], [161.060699, 282.0], [167.070496, 513.0], [177.054306, 270.0], [179.070908, 665.0], [181.0224, 220.0], [215.071304, 452.0], [283.096985, 395.0], [296.570587, 229.0], [309.114807, 433.0], [315.124695, 298.0], [327.125793, 399.0], [343.119598, 429.0], [345.135315, 471.0], [349.956085, 263.0], [357.137085, 492.0], [507.190186, 862.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2',6'-Dihydroxy 4,4'-dimethoxydihydrochalcone (delta mass: 302.1152 Da; putative annotation: N/A; putative formula: C12H23N4O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336094", "EXTRACTSCAN": "14555", "SCANS": "14555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0729000000-baedc6900b6baed58ddd"}, "peaks": [[57.033901, 16.0], [65.002701, 16.0], [68.997597, 10.0], [108.899399, 11.0], [118.868698, 13.0], [119.050003, 25.0], [124.016602, 131.0], [125.0243, 135.0], [139.039902, 17.0], [152.011505, 335.0], [156.007202, 12.0], [165.019699, 36.0], [166.027298, 32.0], [167.035004, 11.0], [180.041901, 11.0], [193.051102, 15.0], [202.762299, 10.0], [203.071304, 18.0], [220.435303, 12.0], [240.080399, 11.0], [253.050995, 122.0], [268.073792, 34.0], [273.076813, 14.0], [283.098114, 42.0], [286.08371, 14.0], [301.108185, 999.0], [603.42981, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 672.6338 Da; putative annotation: N/A; putative formula: C47H80N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1029.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_67:scan:28861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336095", "EXTRACTSCAN": "14556", "SCANS": "14556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000008-34db90f3779b9c568a91"}, "peaks": [[339.199799, 999.0], [982.328918, 48.0], [983.823303, 157.0], [983.823303, 376.0], [985.832581, 308.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 372.2151 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C19H32O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336096", "EXTRACTSCAN": "14557", "SCANS": "14557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nu3-9711010000-7db02d55934b29af5e82"}, "peaks": [[55.017399, 51.0], [55.837898, 24.0], [57.033298, 41.0], [59.012402, 402.0], [59.252602, 29.0], [61.984402, 20.0], [61.9869, 824.0], [63.307098, 26.0], [68.739098, 26.0], [71.012398, 573.0], [71.016403, 25.0], [72.991699, 39.0], [73.028, 153.0], [78.574203, 24.0], [78.9244, 24.0], [83.012398, 100.0], [85.028, 295.0], [87.007599, 27.0], [89.022903, 234.0], [95.012299, 60.0], [99.007004, 60.0], [101.023102, 599.0], [108.907402, 25.0], [113.023201, 289.0], [119.033997, 132.0], [125.023201, 50.0], [143.034393, 33.0], [146.960098, 103.0], [156.333801, 31.0], [161.044403, 110.0], [163.950394, 93.0], [174.955307, 127.0], [179.055099, 45.0], [186.539093, 32.0], [191.785797, 28.0], [191.945404, 999.0], [209.154404, 43.0], [242.942001, 57.0], [259.933105, 370.0], [327.923187, 73.0], [371.206299, 328.0], [372.211609, 79.0], [506.123413, 32.0], [533.260803, 591.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CELLOBIOSE (delta mass: 486.1606 Da; putative annotation: Massbank:PR100589 Maltotriose|Amylotriose|alpha-1,4-Glucotriose|Triomaltose|O-alpha-D-glucopyranosyl-O-alpha-D-glucopyranosyl-D-glucose|(Glc(alpha1-4)Glc(alpha1-4)Glc)|Maltotriose hydrate; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:8487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336097", "EXTRACTSCAN": "14558", "SCANS": "14558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl0-9724010000-7251c27402a4e5923eaa"}, "peaks": [[58.005699, 64.0], [59.013599, 491.0], [69.0345, 76.0], [71.009201, 25.0], [71.013702, 856.0], [71.018402, 25.0], [72.992996, 74.0], [73.029297, 191.0], [74.651604, 16.0], [78.9589, 27.0], [81.0345, 21.0], [83.013702, 111.0], [85.029404, 170.0], [87.0084, 84.0], [89.0242, 270.0], [94.161301, 16.0], [95.013603, 64.0], [97.029503, 162.0], [97.430801, 16.0], [99.008797, 43.0], [101.016701, 39.0], [101.0243, 775.0], [111.009399, 18.0], [113.0242, 143.0], [115.039497, 36.0], [119.034698, 110.0], [125.0242, 88.0], [131.034393, 25.0], [143.034698, 74.0], [161.029999, 27.0], [161.045395, 573.0], [179.055893, 308.0], [193.214996, 15.0], [213.673798, 85.0], [213.699707, 35.0], [221.066299, 410.0], [263.076508, 66.0], [281.087402, 68.0], [304.900909, 21.0], [323.097992, 209.0], [337.679596, 16.0], [341.10791, 170.0], [383.11911, 999.0], [425.130188, 47.0], [443.138794, 38.0], [485.149811, 165.0], [545.171326, 272.0], [587.185608, 49.0], [605.209229, 20.0], [707.224304, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 156.0422 Da; putative annotation: 4-Ketopimelic acid; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run658:scan:2383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336098", "EXTRACTSCAN": "14559", "SCANS": "14559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1900200000-93c841e9b72cc186761b"}, "peaks": [[81.0345, 42.0], [83.013802, 12.0], [83.050201, 413.0], [83.054497, 12.0], [85.029404, 43.0], [93.0345, 169.0], [95.050201, 14.0], [99.008797, 11.0], [101.024399, 54.0], [107.013901, 12.0], [109.029503, 183.0], [111.045197, 999.0], [111.049797, 31.0], [111.051903, 25.0], [111.0541, 11.0], [113.024498, 61.0], [121.029503, 219.0], [123.045197, 748.0], [123.050499, 19.0], [123.053101, 16.0], [125.024399, 29.0], [127.0401, 32.0], [134.037292, 12.0], [137.024506, 242.0], [151.003693, 36.0], [155.035004, 387.0], [159.029999, 22.0], [161.045593, 212.0], [202.078796, 78.0], [202.095901, 16.0], [202.100601, 11.0], [242.058502, 27.0], [243.066498, 10.0], [261.077209, 10.0], [273.098114, 21.0], [285.097992, 74.0], [293.066895, 19.0], [317.087891, 90.0], [335.077209, 17.0], [405.119202, 29.0], [423.1297, 952.0], [423.156311, 13.0], [473.106812, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 144.042 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:5229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336099", "EXTRACTSCAN": "14560", "SCANS": "14560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9801000000-0264b5552e882ee46dd8"}, "peaks": [[59.0131, 276.0], [59.913502, 35.0], [63.836601, 44.0], [65.269203, 43.0], [71.013298, 490.0], [73.028702, 90.0], [78.6688, 38.0], [79.919098, 39.0], [80.3451, 39.0], [85.029099, 952.0], [87.008301, 82.0], [89.024101, 501.0], [95.693901, 48.0], [101.0243, 999.0], [113.0243, 234.0], [115.0401, 243.0], [119.034798, 109.0], [125.0242, 68.0], [130.683807, 49.0], [138.426605, 47.0], [143.034805, 600.0], [161.045197, 71.0], [176.153305, 43.0], [179.055801, 125.0], [180.689804, 44.0], [221.066803, 191.0], [323.098785, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 160.0371 Da; putative annotation: L-Gulonolactone CollisionEnergy:102040; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:1287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336100", "EXTRACTSCAN": "14561", "SCANS": "14561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9800000000-9211be0b6f0aeee9280d"}, "peaks": [[53.941898, 189.0], [59.012798, 698.0], [61.685799, 157.0], [68.806198, 170.0], [69.603798, 164.0], [70.1866, 151.0], [70.2444, 180.0], [71.012802, 646.0], [84.122299, 176.0], [85.767197, 161.0], [87.007797, 470.0], [89.023499, 999.0], [91.107903, 163.0], [101.0233, 323.0], [111.007797, 158.0], [112.945999, 151.0], [113.0233, 564.0], [115.502296, 159.0], [118.050003, 208.0], [129.018402, 653.0], [131.033798, 167.0], [141.018402, 712.0], [161.045303, 226.0], [168.579605, 192.0], [170.018295, 162.0], [179.055603, 402.0], [189.269302, 164.0], [217.719604, 252.0], [258.459686, 172.0], [339.093109, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 272.0687 Da; putative annotation: N/A; putative formula: C15H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096951_n:scan:658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336101", "EXTRACTSCAN": "14562", "SCANS": "14562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-7972000000-22c98edcfdefbd3d84d4"}, "peaks": [[51.5466, 151.0], [55.131302, 168.0], [56.493401, 150.0], [59.012402, 822.0], [71.012398, 548.0], [75.0215, 157.0], [89.023003, 786.0], [101.023003, 252.0], [113.022797, 214.0], [119.033501, 232.0], [123.398003, 164.0], [138.032104, 217.0], [153.054901, 470.0], [165.019302, 185.0], [180.042496, 534.0], [195.065903, 999.0], [210.053497, 204.0], [215.070007, 206.0], [225.076401, 429.0], [240.534607, 183.0], [256.074188, 444.0], [260.036011, 196.0], [271.098114, 674.0], [289.074005, 334.0], [316.098602, 208.0], [330.025085, 206.0], [331.119293, 256.0], [388.908997, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALATE (delta mass: 325.1158 Da; putative annotation: N/A; putative formula: C15H19NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_14_Top10_posneg:scan:955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336102", "EXTRACTSCAN": "14563", "SCANS": "14563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-ccb98499151ac9a79686"}, "peaks": [[71.012604, 69.0], [71.012901, 249.0], [71.013199, 567.0], [71.013496, 913.0], [71.013702, 999.0], [71.014, 681.0], [71.014297, 356.0], [71.014603, 106.0], [72.991997, 57.0], [72.992302, 181.0], [72.992599, 322.0], [72.992897, 437.0], [72.993202, 358.0], [72.9935, 213.0], [72.993797, 78.0], [87.008003, 59.0], [87.0084, 111.0], [87.008797, 159.0], [87.009201, 139.0], [87.009598, 85.0], [89.023598, 63.0], [89.024002, 130.0], [89.024399, 200.0], [89.024803, 196.0], [89.0252, 125.0], [89.025597, 59.0], [93.033997, 108.0], [93.034401, 178.0], [93.034798, 201.0], [93.035202, 139.0], [93.035698, 74.0], [115.0028, 84.0], [115.003403, 135.0], [115.003998, 145.0], [115.004601, 97.0], [133.012497, 132.0], [133.013306, 301.0], [133.014008, 483.0], [133.014694, 508.0], [133.015503, 339.0], [133.016205, 176.0], [133.016907, 61.0], [145.060501, 60.0], [145.061401, 101.0], [145.062195, 120.0], [145.063004, 87.0], [194.045395, 89.0], [194.046707, 93.0], [194.048004, 63.0], [263.103088, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 610.4085 Da; putative annotation: N/A; putative formula: C29H55N8O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336103", "EXTRACTSCAN": "14564", "SCANS": "14564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9710110700-6724934392a4d40408f7"}, "peaks": [[59.012402, 282.0], [61.987, 94.0], [63.2015, 66.0], [71.012299, 370.0], [73.028198, 171.0], [85.027901, 127.0], [89.022797, 161.0], [96.9991, 156.0], [101.0233, 409.0], [103.038696, 116.0], [113.023003, 118.0], [129.599594, 66.0], [133.425201, 68.0], [139.449402, 69.0], [161.044403, 329.0], [218.202698, 84.0], [219.192795, 67.0], [261.316193, 82.0], [262.012299, 69.0], [303.967499, 75.0], [435.347198, 201.0], [597.40387, 162.0], [743.456482, 999.0], [789.466614, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309277 Flavone base + 3O, 2MeO, O-HexA (delta mass: 1012.2192 Da; putative annotation: N/A; putative formula: C46H44N8O13S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1517.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_GA4_01_3295:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336104", "EXTRACTSCAN": "14565", "SCANS": "14565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0209060000-f3c14f8d78c54b4ec522"}, "peaks": [[85.031998, 19.0], [99.008598, 18.0], [113.024902, 156.0], [115.003899, 14.0], [117.022797, 12.0], [129.017197, 12.0], [157.014603, 24.0], [175.026001, 143.0], [176.026596, 10.0], [243.030594, 27.0], [257.045685, 14.0], [271.024902, 24.0], [285.043488, 26.0], [286.047302, 30.0], [314.044708, 339.0], [315.050507, 41.0], [329.068115, 999.0], [330.072388, 109.0], [331.078308, 13.0], [505.099487, 946.0], [506.102112, 162.0], [507.106506, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 651.5011 Da; putative annotation: N/A; putative formula: C37H69N3O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "992.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336105", "EXTRACTSCAN": "14566", "SCANS": "14566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-6679300300-360bc0282fed95997261"}, "peaks": [[71.012497, 144.0], [78.957703, 118.0], [84.989197, 382.0], [89.023003, 322.0], [92.926804, 103.0], [94.923798, 160.0], [101.023102, 152.0], [113.022903, 50.0], [116.9711, 38.0], [118.968399, 48.0], [119.033699, 117.0], [143.034195, 33.0], [152.994797, 261.0], [161.045105, 50.0], [172.957504, 106.0], [179.055099, 309.0], [212.960403, 57.0], [255.232407, 328.0], [256.236908, 130.0], [257.239685, 48.0], [259.096893, 170.0], [279.232513, 30.0], [281.248413, 239.0], [283.242889, 45.0], [283.265503, 328.0], [284.267487, 51.0], [303.232513, 232.0], [327.233093, 235.0], [328.237, 28.0], [331.264313, 31.0], [341.087708, 29.0], [341.108887, 999.0], [342.111786, 105.0], [343.113312, 34.0], [417.240906, 28.0], [419.256897, 376.0], [420.260406, 43.0], [425.256714, 53.0], [437.266693, 108.0], [467.255188, 40.0], [655.427124, 51.0], [656.422974, 96.0], [718.544922, 28.0], [720.549622, 34.0], [746.511475, 55.0], [747.500122, 423.0], [748.49823, 154.0], [818.513977, 29.0], [834.526672, 36.0], [910.551086, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 792.2548 Da; putative annotation: N/A; putative formula: C37H36N12O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "941.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336106", "EXTRACTSCAN": "14567", "SCANS": "14567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0012-2901000000-ce21f928bdd00bd85c1e"}, "peaks": [[71.012703, 223.0], [74.225601, 155.0], [81.429298, 135.0], [89.023598, 519.0], [101.023697, 403.0], [113.023201, 384.0], [131.034195, 999.0], [134.171494, 135.0], [149.044601, 949.0], [149.291397, 170.0], [149.985901, 160.0], [164.060196, 154.0], [209.701401, 153.0], [221.064606, 170.0], [335.098297, 209.0], [395.116791, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 80.0627 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_040:scan:1973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336107", "EXTRACTSCAN": "14568", "SCANS": "14568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-060r-8900000000-3e61d3b5ffa2869e639c"}, "peaks": [[57.0336, 810.0], [59.012798, 774.0], [69.033897, 195.0], [71.049103, 280.0], [72.991997, 459.0], [73.028, 458.0], [81.033501, 221.0], [83.049301, 341.0], [87.007401, 302.0], [87.043999, 264.0], [93.070297, 165.0], [95.048798, 453.0], [97.028099, 206.0], [97.064598, 332.0], [107.048897, 280.0], [109.064903, 314.0], [111.044502, 229.0], [113.0224, 139.0], [120.340302, 179.0], [121.064301, 334.0], [123.043297, 221.0], [123.080299, 356.0], [125.059998, 320.0], [135.080307, 216.0], [137.095505, 290.0], [139.074402, 235.0], [139.112198, 296.0], [147.078003, 172.0], [153.091797, 221.0], [165.090607, 999.0], [181.0867, 253.0], [183.100403, 629.0], [209.080307, 233.0], [227.090195, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 221.0842 Da; putative annotation: N/A; putative formula: C15H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C9:scan:913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336108", "EXTRACTSCAN": "14569", "SCANS": "14569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-9425120000-6e88aaa2ec32dfbd928c"}, "peaks": [[54.150299, 109.0], [54.739399, 122.0], [55.086601, 120.0], [59.0131, 454.0], [61.119301, 156.0], [61.987701, 510.0], [71.013199, 534.0], [73.580299, 118.0], [75.020302, 135.0], [89.0242, 640.0], [101.0243, 771.0], [113.0242, 312.0], [151.039795, 153.0], [163.379105, 152.0], [173.4133, 151.0], [205.046204, 145.0], [220.070404, 239.0], [229.603699, 138.0], [236.867706, 146.0], [329.140594, 429.0], [344.128204, 243.0], [359.148987, 999.0], [402.129913, 324.0], [521.198975, 864.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 673.206 Da; putative annotation: N/A; putative formula: C38H31N3O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336109", "EXTRACTSCAN": "14570", "SCANS": "14570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-8932300100-39929bc7a732f2c673c2"}, "peaks": [[59.012699, 490.0], [71.012703, 515.0], [71.533501, 344.0], [73.028801, 315.0], [89.023102, 538.0], [101.023598, 562.0], [113.023499, 908.0], [119.4972, 352.0], [131.0336, 448.0], [221.914703, 410.0], [248.427307, 363.0], [312.08551, 422.0], [358.559509, 323.0], [416.213409, 999.0], [740.863281, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336110", "EXTRACTSCAN": "14571", "SCANS": "14571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-4940000000-941c889e8bc04f6cbc00"}, "peaks": [[59.012798, 504.0], [71.012703, 691.0], [81.427902, 99.0], [85.028297, 183.0], [87.007698, 195.0], [89.023399, 599.0], [97.028198, 255.0], [101.0233, 300.0], [108.059998, 98.0], [113.023499, 892.0], [115.472801, 91.0], [115.918198, 91.0], [142.049896, 164.0], [143.033401, 373.0], [143.053299, 329.0], [143.961197, 145.0], [145.033401, 102.0], [147.0298, 92.0], [158.973801, 175.0], [161.044907, 448.0], [171.028595, 359.0], [173.044907, 631.0], [188.997894, 270.0], [189.112503, 145.0], [200.013596, 85.0], [230.959793, 94.0], [232.987198, 418.0], [233.065506, 999.0], [233.087204, 102.0], [233.154007, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 57.0213 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336111", "EXTRACTSCAN": "14572", "SCANS": "14572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3950000000-f9ba925809a30141c1e2"}, "peaks": [[59.012699, 27.0], [74.023697, 469.0], [86.023697, 117.0], [88.039299, 35.0], [93.033501, 56.0], [106.041298, 15.0], [114.0186, 17.0], [119.049202, 100.0], [121.064796, 14.0], [128.034103, 18.0], [132.029297, 66.0], [133.064896, 14.0], [147.956802, 22.0], [148.075897, 85.0], [150.091797, 19.0], [163.039307, 450.0], [165.054993, 88.0], [176.070602, 46.0], [180.066406, 32.0], [192.066101, 54.0], [194.060394, 10.0], [194.081696, 764.0], [220.060898, 28.0], [238.071701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 119.0826 Da; putative annotation: N/A; putative formula: C2H9N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336112", "EXTRACTSCAN": "14573", "SCANS": "14573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-8794000000-4656aca69cc81e71d0d1"}, "peaks": [[50.726299, 105.0], [55.416801, 111.0], [59.436001, 116.0], [65.264503, 105.0], [78.958099, 380.0], [96.959, 262.0], [96.968597, 149.0], [112.096397, 117.0], [128.034302, 305.0], [146.045502, 120.0], [146.733398, 125.0], [152.995193, 238.0], [171.006607, 131.0], [193.013, 120.0], [201.0504, 168.0], [216.049698, 178.0], [259.022491, 999.0], [321.468597, 130.0], [360.101593, 113.0], [378.112793, 380.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 288.0843 Da; putative annotation: N/A; putative formula: C12H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:1405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336113", "EXTRACTSCAN": "14574", "SCANS": "14574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9710000000-610bd4ced2ea0eb2c239"}, "peaks": [[55.245499, 257.0], [59.012501, 936.0], [71.012398, 999.0], [73.027901, 270.0], [85.028099, 401.0], [89.022797, 397.0], [97.028198, 251.0], [101.023003, 661.0], [113.023003, 446.0], [145.430405, 226.0], [145.888306, 279.0], [151.013794, 229.0], [160.232803, 231.0], [161.044098, 495.0], [196.191101, 233.0], [221.065903, 358.0], [247.643997, 243.0], [393.025513, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 239.0539 Da; putative annotation: N/A; putative formula: C9H9N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336114", "EXTRACTSCAN": "14575", "SCANS": "14575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9200000000-eae95241bf00a85003b5"}, "peaks": [[55.018299, 253.0], [55.018501, 363.0], [55.0186, 307.0], [55.018799, 179.0], [58.028801, 230.0], [58.028999, 539.0], [58.029301, 877.0], [58.029499, 999.0], [58.029701, 697.0], [58.0299, 369.0], [59.0131, 288.0], [59.013302, 427.0], [59.0135, 385.0], [59.013699, 237.0], [71.012901, 315.0], [71.013199, 641.0], [71.013496, 988.0], [71.013802, 982.0], [71.014099, 628.0], [71.014297, 296.0], [72.992599, 249.0], [72.992897, 342.0], [72.993202, 282.0], [72.9935, 164.0], [83.013603, 265.0], [83.014, 319.0], [83.014297, 232.0], [85.029297, 196.0], [85.029602, 209.0], [89.023903, 310.0], [89.0243, 477.0], [89.024696, 476.0], [89.025101, 305.0], [99.008698, 172.0], [101.023697, 277.0], [101.0242, 395.0], [101.024696, 338.0], [101.025101, 202.0], [119.034203, 275.0], [119.034798, 367.0], [119.0354, 295.0], [119.036003, 175.0], [140.034698, 283.0], [140.035507, 374.0], [140.036301, 298.0], [140.037094, 171.0], [179.054901, 178.0], [179.056, 276.0], [179.057205, 281.0], [179.058304, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 314.137 Da; putative annotation: N/A; putative formula: C18H23N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336115", "EXTRACTSCAN": "14576", "SCANS": "14576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-9800000000-27311014ffff4945878f"}, "peaks": [[50.491299, 12.0], [57.033901, 14.0], [59.013302, 758.0], [62.9949, 13.0], [68.994904, 81.0], [69.033997, 12.0], [71.013199, 740.0], [72.9925, 14.0], [73.028702, 130.0], [77.937698, 12.0], [78.272202, 13.0], [83.013496, 24.0], [85.029099, 128.0], [87.008301, 65.0], [89.0243, 999.0], [97.029404, 14.0], [99.008301, 18.0], [99.985497, 11.0], [101.024597, 426.0], [102.4552, 13.0], [112.986099, 198.0], [113.024597, 179.0], [117.546204, 12.0], [119.034798, 52.0], [123.044502, 21.0], [123.174103, 13.0], [125.0242, 69.0], [131.035202, 403.0], [131.072098, 30.0], [143.035095, 27.0], [149.044907, 430.0], [161.024994, 19.0], [161.046494, 108.0], [166.063095, 246.0], [181.085999, 487.0], [191.055298, 151.0], [219.029602, 18.0], [235.084396, 23.0], [293.085785, 62.0], [323.927612, 15.0], [331.175293, 14.0], [363.666809, 13.0], [417.174103, 17.0], [463.218597, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 360.121 Da; putative annotation: N/A; putative formula: C19H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D10_Hand_swab_Tomato:scan:1189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336116", "EXTRACTSCAN": "14577", "SCANS": "14577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bl-4901100000-04d78a66e388f8902de8"}, "peaks": [[59.013302, 483.0], [71.0131, 706.0], [73.029198, 139.0], [83.013603, 85.0], [85.0289, 198.0], [87.008301, 52.0], [89.0242, 593.0], [95.013496, 41.0], [97.029297, 47.0], [99.008499, 73.0], [101.0243, 542.0], [108.021599, 47.0], [109.029404, 53.0], [111.008301, 126.0], [113.024498, 252.0], [121.029297, 84.0], [123.009499, 82.0], [123.045601, 65.0], [125.023903, 116.0], [131.035004, 299.0], [137.024704, 196.0], [138.032898, 46.0], [139.004196, 45.0], [139.039597, 45.0], [143.034698, 66.0], [149.046295, 294.0], [152.012207, 112.0], [152.047501, 481.0], [153.019104, 40.0], [153.055405, 119.0], [161.045807, 134.0], [166.998993, 49.0], [167.035202, 254.0], [167.072098, 502.0], [181.013794, 119.0], [181.050507, 48.0], [182.022903, 175.0], [183.031006, 167.0], [191.055206, 85.0], [197.046494, 441.0], [197.082596, 40.0], [233.065704, 90.0], [293.088806, 72.0], [311.07901, 69.0], [326.065887, 73.0], [327.072815, 116.0], [331.173492, 152.0], [341.086212, 518.0], [463.216797, 999.0], [509.167908, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 1191.7714 Da; putative annotation: N/A; putative formula: C58H113NO23)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1381.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_27:scan:16554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336117", "EXTRACTSCAN": "14578", "SCANS": "14578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000000-91535bf2d74aa0a59d05"}, "peaks": [[190.052094, 644.0], [1335.777466, 220.0], [1335.818237, 604.0], [1335.823975, 265.0], [1335.829834, 110.0], [1335.835571, 371.0], [1335.841431, 286.0], [1335.847168, 563.0], [1336.805542, 449.0], [1336.828735, 139.0], [1336.834595, 204.0], [1336.840454, 228.0], [1336.846191, 599.0], [1336.852051, 379.0], [1336.863647, 204.0], [1337.677002, 175.0], [1337.735107, 102.0], [1337.775757, 216.0], [1337.845459, 400.0], [1337.845459, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 666.2032 Da; putative annotation: N/A; putative formula: C39H31N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1331.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_30:scan:1450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336118", "EXTRACTSCAN": "14579", "SCANS": "14579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0113049000-9090a7f1d75d2f9a34b6"}, "peaks": [[161.043594, 335.0], [341.098785, 255.0], [341.101715, 380.0], [341.107605, 262.0], [342.108887, 300.0], [503.153503, 305.0], [503.157104, 212.0], [503.157104, 544.0], [505.958588, 147.0], [587.169128, 335.0], [587.172913, 532.0], [587.176819, 255.0], [588.182007, 272.0], [588.182007, 342.0], [605.176086, 295.0], [605.195618, 122.0], [665.083496, 295.0], [665.202271, 172.0], [665.202271, 197.0], [665.206421, 307.0], [665.21051, 357.0], [665.21051, 430.0], [665.2146, 270.0], [665.2146, 682.0], [665.2146, 999.0], [665.222778, 152.0], [665.698181, 285.0], [666.210693, 395.0], [666.214783, 295.0], [666.387085, 187.0], [666.526489, 100.0], [666.546997, 197.0], [666.612671, 135.0], [666.629089, 147.0], [1091.299072, 210.0], [1169.363159, 160.0], [1169.368652, 195.0], [1169.374023, 332.0], [1169.384888, 292.0], [1214.890137, 90.0], [1253.393799, 267.0], [1272.409058, 272.0], [1274.121094, 120.0], [1274.915039, 185.0], [1331.409424, 195.0], [1331.415161, 95.0], [1331.421021, 122.0], [1331.421021, 145.0], [1331.426758, 320.0], [1331.432617, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 74.0 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:9077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336119", "EXTRACTSCAN": "14580", "SCANS": "14580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7946310000-1d44b35b2b09311548cb"}, "peaks": [[51.0312, 175.0], [51.452202, 209.0], [53.605598, 183.0], [54.4589, 208.0], [58.4851, 207.0], [59.0131, 266.0], [71.013397, 408.0], [74.162399, 212.0], [79.7407, 215.0], [83.049896, 402.0], [89.024101, 610.0], [101.3713, 251.0], [109.029503, 392.0], [121.029503, 841.0], [127.488701, 247.0], [127.929901, 252.0], [144.809692, 252.0], [162.215103, 244.0], [169.014099, 803.0], [182.746902, 225.0], [196.079102, 230.0], [205.087006, 302.0], [231.066406, 314.0], [238.229004, 251.0], [247.065506, 247.0], [248.338104, 249.0], [263.09201, 331.0], [279.173187, 263.0], [312.473511, 286.0], [318.348907, 273.0], [324.100494, 548.0], [339.12381, 606.0], [385.129486, 999.0], [434.6763, 267.0], [449.944611, 251.0], [459.688812, 272.0], [461.178711, 290.0], [463.248993, 261.0], [511.241211, 233.0], [535.18158, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 150.0317 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336120", "EXTRACTSCAN": "14581", "SCANS": "14581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-460006793070292cb95d"}, "peaks": [[50.890301, 32.0], [59.012501, 347.0], [63.651699, 28.0], [65.483704, 39.0], [66.243401, 27.0], [71.012398, 194.0], [72.991501, 120.0], [74.023201, 41.0], [75.176003, 36.0], [85.027901, 50.0], [89.022797, 265.0], [91.797501, 82.0], [91.802696, 47.0], [101.022903, 90.0], [109.028099, 33.0], [113.022797, 67.0], [114.949997, 44.0], [115.997101, 32.0], [116.070297, 92.0], [119.033798, 65.0], [121.597603, 33.0], [123.0439, 233.0], [135.0439, 999.0], [135.054504, 47.0], [137.469696, 32.0], [142.945297, 35.0], [149.023407, 42.0], [151.039703, 41.0], [152.009796, 54.0], [167.033905, 230.0], [179.033905, 620.0], [179.048401, 59.0], [179.146606, 36.0], [197.0448, 163.0], [209.044907, 107.0], [237.013702, 38.0], [294.299011, 33.0], [329.087311, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU092751 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 87.0513 Da; putative annotation: N/A; putative formula: C4H9NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:3818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336121", "EXTRACTSCAN": "14582", "SCANS": "14582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0090000000-cb765fbab8f14ba325e3"}, "peaks": [[201.090698, 391.0], [202.094406, 999.0], [203.102402, 19.0], [230.125397, 31.0], [244.145294, 70.0], [245.148895, 910.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 59.9819 Da; putative annotation: N/A; putative formula: CO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_MOCK_36HRS_E_LIPID_038_NEG_24April17_Polaroid_HSST-T3-A923:scan:18503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336122", "EXTRACTSCAN": "14583", "SCANS": "14583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0290000000-c6c0470913e518bcdb93"}, "peaks": [[104.164398, 266.0], [120.8983, 86.0], [132.990799, 78.0], [136.193604, 103.0], [174.005997, 140.0], [186.137894, 40.0], [204.013, 198.0], [216.999298, 116.0], [218.029907, 256.0], [220.261902, 106.0], [231.018997, 107.0], [234.037292, 999.0], [237.0448, 57.0], [245.200806, 166.0], [250.154907, 371.0], [259.330109, 116.0], [260.240295, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 372.2151 Da; putative annotation: N/A; putative formula: C19H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098382_n:scan:1247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336123", "EXTRACTSCAN": "14584", "SCANS": "14584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9302000000-2c45524e0bff2fb6974d"}, "peaks": [[57.032902, 18.0], [59.012402, 77.0], [70.186096, 12.0], [71.012398, 120.0], [71.015701, 22.0], [73.027802, 34.0], [85.028099, 68.0], [89.023003, 999.0], [99.007202, 26.0], [101.022903, 146.0], [101.115097, 16.0], [113.023102, 93.0], [119.034401, 21.0], [133.0495, 66.0], [159.029297, 31.0], [159.298004, 16.0], [161.044693, 137.0], [204.6651, 18.0], [209.154099, 21.0], [268.677704, 16.0], [270.301086, 17.0], [371.208008, 350.0], [455.562592, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gentisic acid - 40.0 eV (delta mass: 90.0467 Da; putative annotation: N/A; putative formula: C7H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:4591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336124", "EXTRACTSCAN": "14585", "SCANS": "14585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-1950000000-0391767167dd1454238f"}, "peaks": [[65.038399, 33.0], [80.025299, 25.0], [91.012398, 10.0], [91.0177, 176.0], [91.798698, 20.0], [93.033302, 73.0], [107.012703, 40.0], [108.013496, 10.0], [108.020401, 112.0], [109.028297, 600.0], [121.028297, 47.0], [123.007301, 11.0], [123.043999, 43.0], [133.028397, 107.0], [135.007706, 393.0], [135.018204, 13.0], [136.015503, 150.0], [149.023605, 93.0], [150.031204, 10.0], [153.018494, 40.0], [157.064606, 17.0], [162.838196, 14.0], [199.075897, 49.0], [224.046799, 17.0], [225.055206, 115.0], [243.066101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 47.4021 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S009:scan:41797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336125", "EXTRACTSCAN": "14586", "SCANS": "14586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-25b82e0e30b02a820683"}, "peaks": [[255.2379, 999.0], [256.098602, 383.0], [256.231995, 479.0], [297.242493, 103.0], [299.270111, 311.0], [301.127991, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 210.0741 Da; putative annotation: N/A; putative formula: C7H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_07:scan:2439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336126", "EXTRACTSCAN": "14587", "SCANS": "14587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-0903000000-73ff242121e86bd7e4c5"}, "peaks": [[69.792, 26.0], [90.946198, 12.0], [99.924698, 15.0], [101.0233, 16.0], [118.736198, 14.0], [130.055298, 28.0], [130.065201, 614.0], [146.417999, 14.0], [174.039795, 35.0], [174.055298, 999.0], [181.071701, 15.0], [191.098206, 16.0], [229.049698, 14.0], [230.026093, 13.0], [236.101807, 15.0], [338.09259, 12.0], [338.124512, 594.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 801.2967 Da; putative annotation: N/A; putative formula: C39H51N3O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1142.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B5:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336127", "EXTRACTSCAN": "14588", "SCANS": "14588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-5910002000-2961d28f7c854541541b"}, "peaks": [[59.014099, 354.0], [60.099499, 82.0], [67.343803, 71.0], [67.591202, 74.0], [71.014297, 480.0], [72.993599, 137.0], [73.0298, 202.0], [78.959396, 108.0], [83.014099, 211.0], [85.030197, 250.0], [87.0093, 332.0], [89.024902, 540.0], [95.014397, 70.0], [96.9608, 113.0], [97.030296, 224.0], [99.008904, 112.0], [101.025101, 459.0], [112.041397, 175.0], [113.025101, 719.0], [115.041, 106.0], [119.035797, 99.0], [125.025002, 999.0], [126.056503, 135.0], [127.041298, 125.0], [128.037094, 100.0], [137.063202, 72.0], [142.051804, 202.0], [143.035706, 592.0], [154.051697, 572.0], [161.0466, 307.0], [166.0522, 141.0], [170.045502, 75.0], [175.061905, 166.0], [179.057404, 193.0], [184.061905, 140.0], [202.073502, 229.0], [235.083893, 135.0], [247.081604, 83.0], [262.094788, 354.0], [305.089905, 109.0], [323.099396, 206.0], [438.162811, 119.0], [467.140015, 78.0], [485.151611, 169.0], [499.170685, 184.0], [643.213989, 216.0], [661.220093, 726.0], [679.233276, 652.0], [703.236572, 101.0], [1040.366455, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 207.8835 Da; putative annotation: N/A; putative formula: H2O5P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096912_n:scan:97", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336128", "EXTRACTSCAN": "14589", "SCANS": "14589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-4960000000-073b7953d6dac9b0b8d7"}, "peaks": [[59.012299, 248.0], [71.012199, 354.0], [73.028, 210.0], [89.022697, 600.0], [94.822601, 74.0], [97.028099, 113.0], [99.223999, 77.0], [101.022903, 513.0], [109.782898, 83.0], [113.022903, 146.0], [119.033798, 123.0], [130.982407, 318.0], [143.033203, 130.0], [158.977402, 999.0], [160.775803, 76.0], [161.044403, 204.0], [164.934097, 204.0], [166.931396, 282.0], [179.055603, 370.0], [182.907303, 138.0], [221.066101, 235.0], [232.922394, 246.0], [234.919205, 612.0], [250.896393, 237.0], [250.921005, 147.0], [251.018005, 129.0], [254.856094, 85.0], [260.873413, 176.0], [272.95929, 661.0], [341.108887, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:5292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336129", "EXTRACTSCAN": "14590", "SCANS": "14590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0106900000-8f85f588ec05ffbc4329"}, "peaks": [[148.746994, 110.0], [173.5466, 184.0], [214.921005, 37.0], [230.778503, 37.0], [233.911301, 40.0], [263.440887, 40.0], [301.071198, 61.0], [301.107086, 57.0], [315.122894, 126.0], [327.122589, 936.0], [328.125305, 130.0], [329.160889, 52.0], [345.108185, 284.0], [346.105408, 45.0], [369.718903, 42.0], [407.655304, 39.0], [461.201599, 999.0], [462.204498, 110.0], [463.124695, 450.0], [464.12851, 69.0], [477.17511, 251.0], [489.175598, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 58.0054 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A4:scan:71", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336130", "EXTRACTSCAN": "14591", "SCANS": "14591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ul9-9610000000-e4763c20971a5875f31d"}, "peaks": [[57.033901, 43.0], [59.013199, 454.0], [69.034203, 35.0], [71.013397, 337.0], [71.0495, 20.0], [72.992699, 139.0], [73.028999, 133.0], [75.008301, 216.0], [81.034302, 19.0], [83.013496, 775.0], [85.029198, 278.0], [87.008499, 91.0], [87.0448, 47.0], [89.0242, 238.0], [97.029198, 90.0], [99.008598, 52.0], [99.044899, 33.0], [101.001801, 41.0], [101.024399, 999.0], [103.003601, 49.0], [103.039902, 29.0], [111.045097, 21.0], [113.024498, 145.0], [113.060898, 18.0], [115.040199, 116.0], [117.019699, 29.0], [117.055901, 35.0], [119.035004, 74.0], [129.019501, 49.0], [131.035095, 156.0], [133.014801, 24.0], [139.002197, 26.0], [143.034805, 30.0], [145.050995, 21.0], [147.030807, 27.0], [148.991501, 44.0], [151.916397, 16.0], [152.986694, 50.0], [153.0177, 27.0], [159.029907, 52.0], [161.045807, 112.0], [163.0242, 16.0], [173.045593, 17.0], [203.056595, 37.0], [203.093903, 33.0], [210.813904, 18.0], [217.626404, 17.0], [221.046097, 22.0], [221.067703, 239.0], [221.1035, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 218.1317 Da; putative annotation: N/A; putative formula: C14H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_GC2_01_3305:scan:718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336131", "EXTRACTSCAN": "14592", "SCANS": "14592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0103907000-ba61a799018ae03d41d1"}, "peaks": [[149.055206, 19.0], [181.089096, 201.0], [262.048187, 13.0], [285.065002, 19.0], [311.746613, 10.0], [325.227386, 10.0], [343.085907, 10.0], [343.157715, 87.0], [355.116608, 24.0], [369.134186, 340.0], [383.165497, 17.0], [413.199188, 50.0], [416.145386, 11.0], [423.183899, 77.0], [426.870605, 15.0], [427.213715, 939.0], [480.959106, 15.0], [481.257599, 116.0], [632.79187, 11.0], [662.624878, 15.0], [663.357727, 999.0], [663.442322, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 (delta mass: 264.1414 Da; putative annotation: N/A; putative formula: C13H20N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3063:scan:465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336132", "EXTRACTSCAN": "14593", "SCANS": "14593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-a3d0be3a68ee5b2f5bd9"}, "peaks": [[150.814804, 14.0], [164.013702, 22.0], [169.089401, 23.0], [181.090103, 79.0], [182.053894, 41.0], [197.078903, 999.0], [199.354599, 27.0], [248.061203, 33.0], [277.14679, 33.0], [291.118805, 64.0], [304.129211, 29.0], [417.224609, 39.0], [461.227112, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381021-01!8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one (delta mass: 426.2189 Da; putative annotation: N/A; putative formula: C21H34N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_GG6_01_3140:scan:465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336133", "EXTRACTSCAN": "14594", "SCANS": "14594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0030900000-7e5f1135c8795c7ace41"}, "peaks": [[137.093903, 16.0], [161.0242, 27.0], [179.103394, 15.0], [190.025803, 13.0], [205.084702, 22.0], [218.095001, 61.0], [219.100098, 16.0], [246.090195, 63.0], [247.097, 256.0], [259.131012, 21.0], [283.133301, 22.0], [327.125092, 14.0], [368.123505, 15.0], [381.206696, 51.0], [383.1922, 17.0], [425.196899, 999.0], [426.201599, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 291.0961 Da; putative annotation: N/A; putative formula: C11H17NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:1122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336134", "EXTRACTSCAN": "14595", "SCANS": "14595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5911000000-8836b8af0cd99dc39a76"}, "peaks": [[58.248402, 53.0], [59.013599, 76.0], [71.013702, 124.0], [71.287804, 47.0], [71.373398, 48.0], [72.992996, 103.0], [73.029297, 88.0], [75.606598, 53.0], [85.5718, 51.0], [87.0037, 94.0], [87.008598, 995.0], [87.013603, 108.0], [100.040703, 94.0], [101.0243, 121.0], [102.809998, 58.0], [113.024498, 338.0], [119.035103, 108.0], [129.019196, 178.0], [131.035095, 395.0], [141.135895, 63.0], [142.050797, 159.0], [157.014099, 126.0], [168.684097, 57.0], [170.046494, 336.0], [175.024704, 999.0], [175.322906, 58.0], [192.065796, 104.0], [210.076706, 91.0], [257.059692, 62.0], [290.0896, 318.0], [293.887207, 53.0], [308.098907, 267.0], [327.071991, 71.0], [358.492401, 63.0], [396.115509, 195.0], [410.130615, 82.0], [511.180206, 221.0], [581.188721, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 278.0643 Da; putative annotation: N/A; putative formula: C13H15N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336135", "EXTRACTSCAN": "14596", "SCANS": "14596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-7920000000-207aec8acf8c7169c80b"}, "peaks": [[53.092201, 38.0], [59.0135, 96.0], [70.595001, 37.0], [71.013702, 156.0], [72.249001, 38.0], [73.029404, 128.0], [78.985802, 51.0], [80.728104, 46.0], [83.014, 42.0], [89.0243, 999.0], [97.029503, 109.0], [98.491096, 45.0], [101.024597, 435.0], [109.985802, 76.0], [111.019798, 75.0], [113.0242, 142.0], [115.039398, 54.0], [119.034698, 143.0], [131.035004, 76.0], [143.034805, 119.0], [149.045303, 45.0], [161.045593, 615.0], [179.055893, 369.0], [204.374405, 47.0], [221.066498, 425.0], [260.314514, 49.0], [263.078186, 80.0], [298.094788, 58.0], [389.118286, 61.0], [457.142487, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 88.0589 Da; putative annotation: N/A; putative formula: C3H9N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336136", "EXTRACTSCAN": "14597", "SCANS": "14597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w59-2900000000-9844aa7b823abe29b081"}, "peaks": [[81.037598, 111.0], [82.0289, 56.0], [84.047302, 435.0], [92.026497, 178.0], [96.043602, 162.0], [98.0289, 82.0], [98.063202, 123.0], [107.0382, 128.0], [109.022797, 366.0], [109.032501, 86.0], [110.028603, 455.0], [110.036499, 173.0], [112.041702, 87.0], [112.076103, 262.0], [125.047798, 92.0], [126.0532, 185.0], [128.030594, 140.0], [128.037201, 467.0], [136.004501, 144.0], [136.0383, 96.0], [138.028, 73.0], [154.023407, 51.0], [154.086197, 999.0], [180.066696, 222.0], [198.008499, 116.0], [198.082993, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hydroferulic acid (delta mass: 43.9905 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:1779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336137", "EXTRACTSCAN": "14598", "SCANS": "14598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0900000000-c89bf2bce8f1091ee9de"}, "peaks": [[93.0355, 280.0], [94.028999, 30.0], [107.056, 32.0], [108.024399, 124.0], [119.051598, 34.0], [121.031097, 999.0], [123.043701, 35.0], [128.035706, 47.0], [135.045303, 487.0], [136.054306, 932.0], [151.069199, 13.0], [161.021805, 53.0], [177.103394, 28.0], [195.067093, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 464.2793 Da; putative annotation: N/A; putative formula: C27H36N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336138", "EXTRACTSCAN": "14599", "SCANS": "14599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9600220000-0e9786894faccab51e0c"}, "peaks": [[54.0536, 31.0], [59.012901, 944.0], [66.817398, 31.0], [70.864403, 25.0], [71.010803, 57.0], [71.012901, 765.0], [73.028702, 302.0], [73.717903, 36.0], [79.662201, 31.0], [83.012901, 92.0], [85.028603, 468.0], [89.023598, 504.0], [95.013, 38.0], [95.106499, 33.0], [97.028603, 43.0], [98.893402, 34.0], [99.008003, 85.0], [101.023598, 968.0], [103.039299, 168.0], [113.023598, 453.0], [119.034203, 239.0], [125.023697, 62.0], [125.6623, 31.0], [143.034302, 83.0], [159.029297, 101.0], [161.044998, 337.0], [163.060806, 142.0], [183.287399, 31.0], [201.218002, 30.0], [209.767395, 28.0], [218.7845, 32.0], [224.529007, 28.0], [255.307007, 29.0], [263.519196, 31.0], [279.547089, 36.0], [289.217987, 130.0], [303.492615, 65.0], [303.513397, 112.0], [447.308014, 32.0], [451.270813, 999.0], [471.041107, 46.0], [597.328918, 937.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 152.0473 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336139", "EXTRACTSCAN": "14600", "SCANS": "14600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3954100000-a7ab98c657d49653d3fa"}, "peaks": [[57.2957, 71.0], [59.012901, 151.0], [71.012703, 208.0], [79.661598, 81.0], [87.007698, 227.0], [89.0233, 269.0], [90.741898, 81.0], [92.011299, 70.0], [96.315804, 71.0], [98.992599, 78.0], [101.023399, 169.0], [101.059799, 690.0], [102.987297, 90.0], [109.556099, 74.0], [113.023201, 326.0], [115.075401, 305.0], [115.3088, 73.0], [119.034103, 137.0], [126.987701, 350.0], [141.003296, 367.0], [153.003693, 92.0], [161.0448, 135.0], [179.054993, 249.0], [183.014496, 162.0], [195.013901, 266.0], [216.028397, 218.0], [243.035507, 999.0], [247.043701, 83.0], [255.035507, 93.0], [278.286804, 93.0], [282.867798, 80.0], [283.830811, 80.0], [285.082703, 138.0], [287.862091, 83.0], [288.89389, 99.0], [303.491211, 133.0], [303.513092, 173.0], [323.097595, 300.0], [323.547394, 100.0], [327.169312, 80.0], [329.3078, 77.0], [341.107788, 669.0], [364.777313, 90.0], [425.165497, 410.0], [447.134491, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 156.0074 Da; putative annotation: N/A; putative formula: C7N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.943000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_CX3T2:scan:279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336140", "EXTRACTSCAN": "14601", "SCANS": "14601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008l-0930000000-6c44c803ad2a7be533ed"}, "peaks": [[89.0243, 53.0], [119.946098, 328.0], [143.914398, 135.0], [143.9505, 472.0], [143.958801, 90.0], [160.953003, 48.0], [171.908905, 147.0], [174.002304, 841.0], [187.941406, 514.0], [187.976501, 411.0], [231.929596, 171.0], [231.965805, 999.0], [299.95401, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 387.0879 Da; putative annotation: N/A; putative formula: C20H14N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDA_n_7_4_1:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336141", "EXTRACTSCAN": "14602", "SCANS": "14602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05cb-2292010000-cafdaaed9db285ac3b28"}, "peaks": [[50.431301, 189.0], [62.6684, 189.0], [67.985603, 195.0], [87.2127, 270.0], [109.702797, 195.0], [129.012405, 532.0], [206.028, 717.0], [223.054596, 739.0], [245.039001, 999.0], [282.627502, 208.0], [312.398804, 206.0], [386.08139, 428.0], [532.314575, 258.0], [551.343994, 224.0], [631.689209, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-tert-Butyl-2,4-dihydroxybenzophenone (delta mass: 6.3817 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S087:scan:3756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336142", "EXTRACTSCAN": "14603", "SCANS": "14603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0190000000-c1355204bf0bf7aa231a"}, "peaks": [[116.0728, 76.0], [137.018402, 124.0], [139.985397, 104.0], [191.092697, 73.0], [195.117401, 25.0], [197.045197, 99.0], [207.112396, 353.0], [208.119003, 153.0], [225.121399, 79.0], [226.123505, 53.0], [227.123596, 80.0], [229.019897, 53.0], [236.051102, 81.0], [251.099396, 167.0], [253.082504, 169.0], [254.084305, 43.0], [269.007507, 203.0], [269.114594, 999.0], [270.104889, 675.0], [270.125702, 74.0], [272.009003, 87.0], [272.023895, 87.0], [273.103302, 43.0], [274.030792, 175.0], [274.099609, 117.0], [275.112213, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-1H-indole (delta mass: 27.9511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I46:scan:440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336143", "EXTRACTSCAN": "14604", "SCANS": "14604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-b6c5465921f69a43d96f"}, "peaks": [[99.926003, 83.0], [129.054993, 142.0], [129.064301, 94.0], [130.066803, 284.0], [131.068893, 999.0], [159.062302, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(3-((3-Hydroxy-6-methyloctanoyl)oxy)-8-methylnonanoyl)serine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:3338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336144", "EXTRACTSCAN": "14605", "SCANS": "14605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-1290100000-5ebe8379c185af1d0af0"}, "peaks": [[53.821201, 31.0], [54.798401, 32.0], [59.012402, 122.0], [60.4268, 28.0], [63.721298, 32.0], [73.285698, 36.0], [74.0233, 157.0], [90.945099, 31.0], [104.034103, 125.0], [135.126495, 40.0], [159.101395, 113.0], [173.117203, 206.0], [173.752106, 34.0], [194.154602, 127.0], [208.170303, 82.0], [215.264099, 35.0], [218.963303, 38.0], [222.150406, 40.0], [226.144501, 444.0], [228.123596, 59.0], [240.160004, 301.0], [256.155487, 999.0], [270.171112, 557.0], [430.280792, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5,8-Trihydroxy-4-methoxy-9-oxo-9H-xanthen-3-yl .beta.-D-glucopyranoside (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336145", "EXTRACTSCAN": "14606", "SCANS": "14606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0091600000-8a6c14c5fb004a4dbc42"}, "peaks": [[79.868103, 19.0], [84.045799, 14.0], [85.027901, 21.0], [113.023598, 40.0], [152.419098, 16.0], [162.226395, 18.0], [162.240005, 18.0], [193.826797, 17.0], [245.009094, 24.0], [273.003998, 533.0], [274.011993, 443.0], [289.035492, 417.0], [295.994202, 65.0], [311.017212, 137.0], [329.029785, 25.0], [331.045502, 34.0], [357.509888, 24.0], [436.063904, 92.0], [451.088196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 120.0417 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:9_1_clavu_M_SAMPLE_OE_5-Media_7_A9_Neg:scan:2013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336146", "EXTRACTSCAN": "14607", "SCANS": "14607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0900000000-9ca712bffd8f305a788d"}, "peaks": [[74.023201, 13.0], [82.952599, 21.0], [88.986504, 17.0], [92.048897, 32.0], [106.064697, 24.0], [114.054802, 16.0], [115.049698, 27.0], [116.049103, 860.0], [120.044098, 11.0], [124.038902, 13.0], [126.054298, 11.0], [132.044403, 48.0], [134.059799, 103.0], [136.038803, 38.0], [160.039307, 22.0], [178.049896, 999.0], [228.0979, 13.0], [298.140198, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 290.0975 Da; putative annotation: N/A; putative formula: C8H14N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run233:scan:3930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336147", "EXTRACTSCAN": "14608", "SCANS": "14608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9550000000-a14a3e57e7e23c3daf84"}, "peaks": [[58.005299, 33.0], [59.013199, 311.0], [71.013397, 424.0], [72.992599, 70.0], [73.0289, 49.0], [83.013802, 18.0], [85.029297, 149.0], [87.008698, 24.0], [89.0242, 409.0], [95.013802, 32.0], [99.008499, 15.0], [101.024399, 219.0], [113.024399, 150.0], [119.034897, 131.0], [135.066406, 132.0], [141.016602, 20.0], [143.035004, 24.0], [156.664398, 15.0], [161.045807, 68.0], [167.032806, 15.0], [167.628601, 13.0], [179.056305, 183.0], [182.961197, 15.0], [238.666306, 15.0], [297.11911, 999.0], [319.101196, 122.0], [379.120789, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 188.0683 Da; putative annotation: N/A; putative formula: C8H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336148", "EXTRACTSCAN": "14609", "SCANS": "14609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-5903000000-38a821f8cc8ac6edfc6d"}, "peaks": [[57.0331, 16.0], [58.004601, 13.0], [59.012402, 167.0], [61.9869, 41.0], [69.033096, 58.0], [71.012398, 119.0], [71.048897, 15.0], [72.991699, 53.0], [73.028099, 38.0], [75.002998, 11.0], [75.007301, 296.0], [83.048897, 22.0], [85.028099, 98.0], [87.007301, 194.0], [89.023003, 83.0], [93.033096, 196.0], [95.012398, 11.0], [99.007599, 55.0], [99.0438, 132.0], [101.023102, 72.0], [105.017998, 135.0], [111.043701, 116.0], [112.984398, 11.0], [113.023102, 135.0], [117.017998, 11.0], [119.033798, 34.0], [129.018097, 82.0], [135.028503, 38.0], [137.023697, 25.0], [143.033798, 117.0], [147.029007, 42.0], [155.033707, 34.0], [165.039398, 999.0], [166.042801, 58.0], [173.044601, 198.0], [174.048096, 13.0], [187.021103, 10.0], [191.055603, 105.0], [195.032501, 11.0], [195.050201, 206.0], [196.053497, 12.0], [217.032394, 19.0], [267.072388, 145.0], [268.075989, 43.0], [285.018311, 34.0], [287.037994, 14.0], [335.058411, 11.0], [352.049896, 40.0], [353.069214, 201.0], [353.108612, 843.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 158.0308 Da; putative annotation: N/A; putative formula: C9H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336149", "EXTRACTSCAN": "14610", "SCANS": "14610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9600000000-b8f66f19b03876b939bb"}, "peaks": [[52.082199, 41.0], [56.598202, 48.0], [57.033298, 79.0], [59.0126, 349.0], [69.660202, 43.0], [71.012604, 259.0], [75.0075, 127.0], [80.856903, 52.0], [82.593803, 55.0], [85.028099, 368.0], [87.0075, 161.0], [89.023003, 109.0], [93.107697, 57.0], [95.012497, 110.0], [99.007301, 183.0], [113.022903, 351.0], [115.001701, 56.0], [157.022903, 999.0], [157.064407, 102.0], [248.734207, 53.0], [260.484314, 66.0], [333.056885, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 92.0471 Da; putative annotation: N/A; putative formula: C4H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:1711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336150", "EXTRACTSCAN": "14611", "SCANS": "14611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4910000000-b26796783a2e7fb11241"}, "peaks": [[50.465801, 87.0], [54.355801, 99.0], [57.033798, 315.0], [57.057098, 114.0], [58.1744, 98.0], [66.747704, 101.0], [69.554802, 110.0], [76.741997, 101.0], [81.446999, 108.0], [84.364197, 109.0], [85.029297, 117.0], [90.418602, 103.0], [90.628799, 105.0], [99.008598, 151.0], [101.131599, 129.0], [108.334702, 122.0], [111.008598, 239.0], [124.858002, 100.0], [129.019196, 999.0], [131.770493, 108.0], [133.623901, 126.0], [138.540207, 110.0], [141.019196, 264.0], [151.244095, 105.0], [159.029694, 526.0], [159.317505, 109.0], [179.269501, 122.0], [191.056198, 132.0], [200.971893, 196.0], [247.758499, 114.0], [259.056396, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 226.1133 Da; putative annotation: N/A; putative formula: C11H18N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B10_Apple_Apple1:scan:1181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336151", "EXTRACTSCAN": "14612", "SCANS": "14612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057l-7690000000-50987c4ff6600c9477ab"}, "peaks": [[57.033699, 40.0], [59.0131, 663.0], [61.987301, 41.0], [63.1035, 35.0], [71.013397, 247.0], [73.028999, 146.0], [75.008202, 48.0], [83.049896, 41.0], [85.028603, 152.0], [87.044998, 37.0], [89.024002, 171.0], [90.675903, 37.0], [95.050102, 43.0], [99.044601, 80.0], [101.024101, 151.0], [107.050201, 38.0], [109.029198, 39.0], [113.0243, 71.0], [113.060799, 41.0], [125.061096, 177.0], [137.023193, 58.0], [144.815002, 40.0], [163.576202, 38.0], [164.885696, 42.0], [171.103104, 60.0], [181.122498, 388.0], [183.104004, 170.0], [199.095795, 54.0], [199.133102, 322.0], [201.112198, 167.0], [207.102203, 82.0], [225.115005, 880.0], [243.123398, 999.0], [285.135803, 146.0], [345.156006, 59.0], [359.207886, 59.0], [405.169708, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 146.0361 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S3_W1:scan:702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336152", "EXTRACTSCAN": "14613", "SCANS": "14613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9500000000-6b2331557209876b9461"}, "peaks": [[59.013302, 948.0], [71.0131, 834.0], [73.028099, 59.0], [78.919403, 92.0], [80.918404, 62.0], [80.963997, 280.0], [85.029404, 287.0], [88.038498, 97.0], [89.024002, 999.0], [91.055298, 659.0], [92.050903, 66.0], [92.059799, 232.0], [101.024399, 104.0], [113.027199, 73.0], [116.034302, 539.0], [117.037399, 205.0], [119.0429, 170.0], [135.045502, 321.0], [136.036896, 181.0], [153.031097, 256.0], [163.012894, 264.0], [163.038605, 44.0], [163.0616, 397.0], [173.049393, 136.0], [191.069901, 95.0], [283.155487, 116.0], [327.219086, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3,7-Dimethylocta-2,6-dien-1-yl 6-O-.alpha.-L-arabinofuranosyl-.beta.-D-glucopyranoside (delta mass: 56.0259 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A10:scan:978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336153", "EXTRACTSCAN": "14614", "SCANS": "14614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe1-9701000000-eb706af60b3a8ebce998"}, "peaks": [[51.022701, 43.0], [57.0336, 37.0], [59.0131, 491.0], [71.013298, 642.0], [73.029099, 254.0], [73.545998, 55.0], [76.725098, 46.0], [82.011101, 41.0], [85.029198, 142.0], [85.761002, 50.0], [87.120102, 58.0], [89.024101, 999.0], [92.599998, 50.0], [94.263802, 50.0], [95.013603, 72.0], [99.0084, 292.0], [101.0242, 722.0], [113.024498, 262.0], [115.0401, 95.0], [119.034698, 101.0], [125.097504, 114.0], [129.019806, 51.0], [131.035004, 185.0], [145.065796, 133.0], [149.0457, 345.0], [149.059906, 114.0], [161.045593, 134.0], [163.077103, 58.0], [171.102905, 186.0], [187.098404, 78.0], [191.055603, 144.0], [262.927399, 58.0], [288.035889, 61.0], [315.807404, 68.0], [331.155792, 201.0], [346.224304, 69.0], [367.21051, 57.0], [371.207489, 139.0], [391.179108, 57.0], [396.202606, 52.0], [503.248688, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid sulfateacid lactone (delta mass: 224.4926 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S034:scan:3702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336154", "EXTRACTSCAN": "14615", "SCANS": "14615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gr-0592800000-3d16eb4721c378847e3b"}, "peaks": [[114.060799, 57.0], [119.053497, 43.0], [121.0289, 22.0], [135.045395, 92.0], [137.023895, 16.0], [137.061005, 254.0], [154.058807, 49.0], [157.027695, 99.0], [167.0233, 102.0], [168.081406, 137.0], [181.048401, 429.0], [182.052994, 27.0], [192.018707, 74.0], [203.031006, 160.0], [217.020004, 39.0], [219.010498, 59.0], [225.012497, 20.0], [236.070602, 274.0], [240.004196, 62.0], [261.006592, 999.0], [262.016113, 108.0], [282.974915, 67.0], [282.997498, 133.0], [298.96109, 125.0], [298.977814, 69.0], [300.114807, 69.0], [317.148285, 47.0], [319.059509, 24.0], [323.045197, 48.0], [324.05661, 119.0], [341.112701, 146.0], [382.096405, 39.0], [479.057495, 290.0], [479.116302, 216.0], [480.087799, 116.0], [480.163513, 87.0], [481.016907, 204.0], [481.113007, 145.0], [481.165588, 362.0], [483.051697, 58.0], [483.103088, 87.0], [483.13089, 87.0], [484.064514, 117.0], [484.089386, 146.0], [485.135895, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 223.4739 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336155", "EXTRACTSCAN": "14616", "SCANS": "14616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2509000000-806cee92c34612dd5c52"}, "peaks": [[59.012501, 89.0], [60.0158, 15.0], [71.012497, 57.0], [72.015701, 17.0], [89.023003, 193.0], [90.026497, 46.0], [101.023201, 51.0], [102.026497, 21.0], [113.022903, 43.0], [114.026802, 19.0], [119.033699, 83.0], [120.037102, 36.0], [131.0336, 13.0], [143.034195, 35.0], [144.037399, 24.0], [149.044601, 14.0], [161.045105, 49.0], [162.048004, 34.0], [179.055893, 226.0], [180.058899, 163.0], [281.248108, 18.0], [341.108612, 192.0], [342.111786, 999.0], [343.11319, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl)-3-hydroxypropyl hexopyranoside (delta mass: 504.1744 Da; putative annotation: N/A; putative formula: C24H28N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:13232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336156", "EXTRACTSCAN": "14617", "SCANS": "14617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1310090000-88c86b96126ec6cef53d"}, "peaks": [[71.014, 77.0], [88.394203, 21.0], [89.024902, 139.0], [101.024803, 84.0], [113.025398, 70.0], [119.035896, 29.0], [143.034393, 27.0], [161.044205, 36.0], [179.057297, 137.0], [221.066498, 107.0], [277.66629, 24.0], [341.107788, 39.0], [503.163208, 999.0], [503.264191, 20.0], [504.167694, 36.0], [513.803223, 24.0], [678.614075, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336157", "EXTRACTSCAN": "14618", "SCANS": "14618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-2319500000-4a651834d4d03a4c4e65"}, "peaks": [[53.881599, 43.0], [79.9561, 105.0], [82.226601, 40.0], [92.641296, 43.0], [93.406998, 48.0], [105.3554, 54.0], [105.801804, 46.0], [135.044205, 86.0], [137.059998, 71.0], [143.039795, 50.0], [165.054596, 85.0], [192.954407, 51.0], [227.140305, 135.0], [234.093399, 56.0], [241.048599, 61.0], [331.1185, 52.0], [331.154999, 999.0], [349.013794, 57.0], [391.115509, 139.0], [411.112091, 621.0], [411.258514, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-(5-O-Methylpentofuranosyl)-1,9-dihydro-6H-purin-6-one (delta mass: 282.0925 Da; putative annotation: N/A; putative formula: C6H14N6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8294:scan:194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336158", "EXTRACTSCAN": "14619", "SCANS": "14619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0490000000-39ff5aa341dd3678605f"}, "peaks": [[103.279602, 26.0], [135.030899, 421.0], [149.049698, 39.0], [169.004898, 55.0], [177.002502, 20.0], [279.80249, 17.0], [280.436615, 22.0], [280.97049, 35.0], [281.088715, 999.0], [281.318695, 12.0], [282.152893, 18.0], [303.993713, 44.0], [495.171204, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309359 Coumaroyl Hexoside (isomer of 690, 691) (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run267:scan:1426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336159", "EXTRACTSCAN": "14620", "SCANS": "14620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-88352288e994d0126521"}, "peaks": [[71.013802, 13.0], [89.024399, 11.0], [117.034599, 201.0], [119.050301, 79.0], [133.065994, 11.0], [145.029404, 999.0], [145.036407, 21.0], [145.039703, 20.0], [145.042892, 11.0], [159.045197, 10.0], [161.060898, 13.0], [163.0401, 101.0], [187.0401, 50.0], [202.078796, 15.0], [205.050598, 12.0], [265.071899, 19.0], [325.092896, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 778.4341 Da; putative annotation: N/A; putative formula: C43H62N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336160", "EXTRACTSCAN": "14621", "SCANS": "14621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9710300000-b1e4df2878f6f40461cc"}, "peaks": [[50.583801, 17.0], [50.747601, 19.0], [50.900799, 17.0], [52.753799, 17.0], [53.249699, 22.0], [53.251801, 52.0], [57.033699, 25.0], [57.970901, 19.0], [59.013, 622.0], [59.335899, 24.0], [64.950798, 24.0], [69.033798, 70.0], [69.184097, 22.0], [69.840698, 22.0], [70.7313, 19.0], [71.0131, 302.0], [72.992302, 49.0], [73.028801, 253.0], [75.008003, 22.0], [83.013496, 32.0], [85.0289, 247.0], [86.000397, 87.0], [87.008202, 208.0], [87.044601, 90.0], [89.023903, 227.0], [99.044701, 32.0], [101.023903, 216.0], [103.039703, 68.0], [109.029198, 36.0], [113.0243, 121.0], [115.039703, 204.0], [119.035004, 65.0], [120.414101, 24.0], [125.0243, 30.0], [127.0401, 77.0], [131.034607, 333.0], [143.034607, 353.0], [145.050598, 163.0], [161.045105, 31.0], [163.061401, 215.0], [169.123398, 168.0], [179.056793, 48.0], [205.071503, 340.0], [221.067001, 57.0], [247.082397, 55.0], [351.592712, 29.0], [369.569305, 26.0], [461.173798, 27.0], [479.249115, 999.0], [939.383972, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 635.5913 Da; putative annotation: N/A; putative formula: C31H69N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.647000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097005_n:scan:3531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336161", "EXTRACTSCAN": "14622", "SCANS": "14622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9500301000-af69223e53b7fde90575"}, "peaks": [[59.012402, 999.0], [59.076698, 183.0], [67.574402, 234.0], [69.339996, 197.0], [70.4617, 203.0], [71.012199, 402.0], [85.027802, 223.0], [86.933403, 195.0], [89.022903, 728.0], [101.022903, 676.0], [113.023201, 274.0], [119.033699, 493.0], [177.170303, 217.0], [179.055405, 298.0], [309.31781, 300.0], [410.365387, 816.0], [455.612488, 281.0], [488.607788, 216.0], [660.163391, 237.0], [686.094421, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 63.032 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336162", "EXTRACTSCAN": "14623", "SCANS": "14623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0900000000-f55a968c72e96fda6aa0"}, "peaks": [[98.023804, 63.0], [108.044296, 180.0], [109.028801, 27.0], [118.0289, 261.0], [128.316803, 21.0], [142.014206, 20.0], [142.388596, 20.0], [144.044601, 657.0], [162.055603, 233.0], [188.015106, 44.0], [188.034698, 999.0], [221.311996, 35.0], [221.337296, 45.0], [233.0578, 44.0], [251.104294, 33.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 142.0257 Da; putative annotation: N/A; putative formula: C6H6O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098363_n:scan:140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336163", "EXTRACTSCAN": "14624", "SCANS": "14624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-6901000000-5be63f1cdd6266ae41ba"}, "peaks": [[59.012299, 412.0], [61.986698, 223.0], [64.453796, 116.0], [71.012199, 433.0], [72.991302, 133.0], [73.028099, 280.0], [75.007103, 357.0], [76.468903, 109.0], [82.403702, 108.0], [83.012199, 183.0], [85.028, 302.0], [87.006897, 334.0], [89.022903, 290.0], [96.958504, 528.0], [97.028198, 245.0], [97.507797, 105.0], [99.007004, 394.0], [99.043602, 251.0], [101.022903, 558.0], [105.017799, 212.0], [109.027901, 154.0], [111.007103, 156.0], [111.043701, 135.0], [113.022903, 522.0], [117.017899, 292.0], [119.0326, 105.0], [120.599998, 102.0], [123.043701, 175.0], [125.022598, 218.0], [127.002403, 162.0], [127.038597, 162.0], [131.0336, 126.0], [139.000305, 132.0], [139.038605, 144.0], [141.0177, 251.0], [143.033997, 502.0], [149.044296, 182.0], [155.033905, 207.0], [158.995193, 157.0], [163.059601, 700.0], [165.037094, 109.0], [167.033798, 206.0], [174.965607, 175.0], [179.054794, 161.0], [185.044907, 329.0], [197.092896, 174.0], [278.950287, 138.0], [292.523987, 132.0], [304.929291, 202.0], [305.089813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole-3-acetamide CollisionEnergy:205060 (delta mass: 4.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S065:scan:3078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336164", "EXTRACTSCAN": "14625", "SCANS": "14625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-d0fd76f797bd6328da4a"}, "peaks": [[100.039497, 227.0], [101.024696, 43.0], [113.024002, 91.0], [129.023697, 245.0], [130.050095, 511.0], [130.063797, 33.0], [156.028793, 54.0], [171.039307, 111.0], [172.060104, 151.0], [173.049606, 696.0], [173.063507, 229.0], [173.080902, 999.0], [174.015106, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU041254 Sulfaquinoxaline|4-amino-N-quinoxalin-2-ylbenzenesulfonamide (delta mass: 68.042 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:6370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336165", "EXTRACTSCAN": "14626", "SCANS": "14626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-e0203387333154910e08"}, "peaks": [[90.324402, 72.0], [93.034599, 360.0], [106.040901, 86.0], [108.045799, 78.0], [117.0457, 279.0], [118.030098, 425.0], [120.0457, 148.0], [121.029503, 427.0], [123.045601, 88.0], [131.037598, 220.0], [132.021393, 85.0], [142.041504, 345.0], [143.048996, 86.0], [144.0569, 999.0], [149.046707, 116.0], [156.011993, 71.0], [198.067795, 179.0], [199.075394, 550.0], [200.083496, 130.0], [208.087601, 120.0], [226.0979, 88.0], [228.114197, 232.0], [233.083405, 161.0], [235.097397, 63.0], [242.695602, 61.0], [299.060913, 250.0], [338.800507, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 236.0078 Da; putative annotation: N/A; putative formula: C10H8N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:3975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336166", "EXTRACTSCAN": "14627", "SCANS": "14627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900100000-f4f0c933b323897d55b3"}, "peaks": [[59.012402, 27.0], [60.282501, 11.0], [60.505798, 11.0], [71.012398, 31.0], [75.007103, 22.0], [79.955902, 30.0], [81.033203, 30.0], [83.048798, 27.0], [85.028, 50.0], [87.007401, 14.0], [90.639297, 12.0], [91.804199, 17.0], [95.012604, 14.0], [99.007401, 26.0], [101.969902, 12.0], [113.0233, 39.0], [127.038101, 16.0], [129.160294, 14.0], [133.028107, 52.0], [134.035995, 334.0], [137.022995, 19.0], [149.059402, 67.0], [155.033203, 25.0], [177.018097, 67.0], [178.026703, 73.0], [193.049805, 999.0], [253.050201, 100.0], [334.069702, 82.0], [349.091705, 95.0], [429.048615, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 88.0157 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E44_NEG:scan:663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336167", "EXTRACTSCAN": "14628", "SCANS": "14628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9330000000-13fbd188bda9539cf698"}, "peaks": [[50.351398, 195.0], [61.515099, 175.0], [72.992302, 225.0], [92.049202, 999.0], [95.762703, 193.0], [115.002296, 236.0], [164.070206, 234.0], [185.389297, 218.0], [208.060303, 232.0], [245.862305, 206.0], [252.088501, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 480.1791 Da; putative annotation: N/A; putative formula: C20H28N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep3:scan:397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336168", "EXTRACTSCAN": "14629", "SCANS": "14629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006w-4911000000-9c5d56481c18425ea636"}, "peaks": [[51.059399, 82.0], [55.8535, 74.0], [59.013, 119.0], [61.573601, 73.0], [71.012802, 149.0], [72.992104, 200.0], [73.5317, 83.0], [78.269501, 68.0], [78.958, 81.0], [85.0289, 141.0], [87.008003, 109.0], [89.023804, 156.0], [94.614197, 76.0], [96.959, 102.0], [101.023499, 127.0], [103.002899, 84.0], [104.0028, 78.0], [113.023598, 245.0], [118.474403, 72.0], [123.769203, 74.0], [125.840797, 80.0], [128.039398, 80.0], [131.034607, 71.0], [152.395294, 91.0], [159.852402, 73.0], [167.203705, 77.0], [179.419495, 71.0], [184.096497, 85.0], [193.034805, 598.0], [195.032394, 999.0], [202.213593, 84.0], [210.864502, 74.0], [220.709793, 147.0], [220.722107, 150.0], [301.403015, 91.0], [303.3703, 240.0], [316.702393, 78.0], [333.602386, 78.0], [540.847778, 81.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 391.2573 Da; putative annotation: N/A; putative formula: C19H37NO7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "552.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C11:scan:1453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336169", "EXTRACTSCAN": "14630", "SCANS": "14630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9701010000-f91664baeed28a7d78a0"}, "peaks": [[51.499599, 72.0], [58.0975, 80.0], [58.400902, 103.0], [59.013199, 308.0], [59.401901, 93.0], [62.000401, 87.0], [71.013397, 762.0], [73.029099, 314.0], [83.013702, 122.0], [85.029198, 290.0], [89.000702, 103.0], [89.0242, 263.0], [99.009102, 132.0], [101.0242, 999.0], [103.381104, 105.0], [113.024498, 481.0], [121.406197, 101.0], [137.2323, 114.0], [161.045502, 371.0], [195.246506, 104.0], [216.906601, 112.0], [300.403503, 114.0], [347.245209, 237.0], [458.773193, 113.0], [509.296906, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTITOL (delta mass: 70.0434 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336170", "EXTRACTSCAN": "14631", "SCANS": "14631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0znj-6910000000-af7b7306a8766b316dfb"}, "peaks": [[55.021, 302.0], [57.0368, 164.0], [59.0154, 795.0], [59.022202, 83.0], [71.015404, 618.0], [73.0308, 232.0], [80.9683, 49.0], [83.017303, 297.0], [85.032097, 458.0], [87.0494, 329.0], [87.060204, 304.0], [88.043999, 51.0], [89.025902, 359.0], [89.0457, 102.0], [99.008202, 108.0], [101.023903, 464.0], [113.024101, 289.0], [114.054604, 174.0], [119.034698, 178.0], [133.036804, 376.0], [145.067001, 392.0], [147.046494, 395.0], [148.043594, 627.0], [149.060104, 66.0], [161.050903, 310.0], [162.0168, 138.0], [163.037903, 347.0], [166.000595, 140.0], [173.014008, 214.0], [178.019302, 217.0], [180.063202, 999.0], [189.056198, 485.0], [190.056702, 449.0], [207.124298, 78.0], [233.046494, 207.0], [233.889801, 83.0], [234.058197, 83.0], [250.850906, 172.0], [251.123398, 645.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propane-1,2,3-tricarboxylic acid - 40.0 eV (delta mass: 175.543 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.568000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:12115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336171", "EXTRACTSCAN": "14632", "SCANS": "14632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vi-7900000000-23e03bc51fabb3428f93"}, "peaks": [[59.0173, 28.0], [59.034901, 19.0], [67.025299, 18.0], [68.832298, 14.0], [69.000801, 18.0], [69.036903, 999.0], [69.055397, 32.0], [69.108704, 17.0], [70.0411, 12.0], [71.016197, 109.0], [71.034698, 14.0], [85.031197, 59.0], [87.046799, 222.0], [95.013298, 48.0], [96.992302, 11.0], [98.002098, 37.0], [99.008102, 10.0], [112.669403, 12.0], [113.024696, 782.0], [115.0084, 33.0], [125.104698, 16.0], [131.0354, 209.0], [139.067795, 11.0], [145.064407, 32.0], [147.080307, 21.0], [149.098297, 15.0], [153.130905, 14.0], [157.013901, 760.0], [173.0952, 20.0], [175.114594, 12.0], [181.121902, 15.0], [183.143997, 23.0], [191.0672, 25.0], [193.086899, 73.0], [271.205414, 28.0], [271.218201, 38.0], [287.19989, 19.0], [289.254913, 23.0], [295.262787, 12.0], [299.793915, 12.0], [315.19339, 16.0], [333.197388, 31.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 252.1606 Da; putative annotation: N/A; putative formula: C12H20N4O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336172", "EXTRACTSCAN": "14633", "SCANS": "14633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9710000000-707c3749abbbcc583be0"}, "peaks": [[53.046902, 14.0], [55.021099, 116.0], [55.040798, 14.0], [57.0354, 33.0], [58.0098, 33.0], [59.0159, 636.0], [59.0424, 25.0], [69.038696, 29.0], [71.015602, 735.0], [72.022499, 19.0], [72.992203, 21.0], [73.030602, 302.0], [73.0812, 15.0], [79.019501, 13.0], [83.015198, 132.0], [85.030403, 505.0], [87.009697, 56.0], [89.025597, 316.0], [89.062599, 17.0], [93.0345, 15.0], [95.013199, 62.0], [97.0299, 76.0], [99.008598, 95.0], [100.713699, 35.0], [101.025398, 999.0], [102.026398, 15.0], [111.007599, 28.0], [111.046799, 21.0], [113.024399, 418.0], [114.028099, 16.0], [115.007301, 21.0], [119.0355, 152.0], [125.026199, 73.0], [129.018707, 27.0], [131.032898, 32.0], [141.0168, 21.0], [143.034103, 96.0], [158.022507, 14.0], [159.027695, 104.0], [161.044098, 572.0], [162.046402, 20.0], [179.052704, 14.0], [203.055893, 16.0], [245.069199, 32.0], [251.113098, 267.0], [252.114594, 16.0], [253.918198, 16.0], [263.079407, 16.0], [293.107086, 26.0], [413.158295, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_18:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]octadecanamide (delta mass: 46.5588 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:486_SPC-GM_n:scan:5331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336173", "EXTRACTSCAN": "14634", "SCANS": "14634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdi-0089070000-39c0bd44ec3426801643"}, "peaks": [[194.8694, 60.0], [237.222305, 366.0], [263.238586, 318.0], [264.240387, 72.0], [265.254486, 276.0], [282.282013, 269.0], [283.263885, 156.0], [305.031189, 138.0], [308.29541, 999.0], [309.299713, 154.0], [324.291107, 169.0], [532.506714, 86.0], [534.527405, 142.0], [535.526672, 75.0], [564.534485, 544.0], [565.537109, 378.0], [576.015808, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (delta mass: 74.0284 Da; putative annotation: N/A; putative formula: C3H7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-2-E127_IR002__293:scan:2727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336174", "EXTRACTSCAN": "14635", "SCANS": "14635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-ebe474b0d2a5e78ecbe0"}, "peaks": [[58.004398, 12.0], [59.0121, 999.0], [69.0327, 14.0], [71.012199, 321.0], [73.027802, 489.0], [83.0121, 138.0], [85.027802, 63.0], [89.022598, 39.0], [95.012001, 17.0], [101.022797, 324.0], [113.022797, 182.0], [119.033401, 17.0], [125.022499, 12.0], [131.033493, 46.0], [143.033798, 31.0], [149.044098, 12.0], [161.044205, 50.0], [221.066803, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 160.0806 Da; putative annotation: N/A; putative formula: C11H13O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.40.LWS2_neg:scan:2452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336175", "EXTRACTSCAN": "14636", "SCANS": "14636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0900000000-58451d62bfd74ed38232"}, "peaks": [[83.012901, 34.0], [85.028603, 127.0], [87.008499, 34.0], [89.024498, 47.0], [93.032303, 51.0], [95.013496, 78.0], [99.0103, 45.0], [101.024696, 318.0], [106.042999, 44.0], [107.050499, 582.0], [109.029701, 33.0], [113.024803, 76.0], [121.029701, 77.0], [122.036797, 63.0], [123.0093, 420.0], [130.041794, 34.0], [138.030899, 365.0], [143.0345, 72.0], [145.027893, 47.0], [149.024002, 719.0], [149.063705, 57.0], [150.031693, 217.0], [151.0401, 585.0], [153.055695, 188.0], [155.032593, 33.0], [159.030304, 70.0], [161.0233, 48.0], [161.045593, 500.0], [164.046494, 94.0], [165.055801, 736.0], [166.059006, 52.0], [166.085297, 41.0], [166.995804, 74.0], [177.054504, 64.0], [179.035507, 47.0], [182.021805, 205.0], [195.065903, 137.0], [197.044998, 999.0], [198.049698, 46.0], [207.031693, 39.0], [207.067902, 53.0], [235.021103, 34.0], [239.054901, 65.0], [247.025604, 64.0], [265.035095, 276.0], [266.040314, 91.0], [313.091797, 321.0], [327.108887, 80.0], [337.054688, 38.0], [355.067291, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 277.2766 Da; putative annotation: N/A; putative formula: C19H35N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336176", "EXTRACTSCAN": "14637", "SCANS": "14637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac3-9260100000-943f81ed71810cabaa02"}, "peaks": [[59.0103, 54.0], [59.0131, 709.0], [71.013298, 508.0], [72.044899, 127.0], [73.0289, 113.0], [77.874901, 31.0], [81.3377, 33.0], [83.013298, 84.0], [85.029099, 256.0], [89.0242, 233.0], [98.061096, 63.0], [100.747101, 36.0], [101.0242, 142.0], [102.055801, 64.0], [109.551003, 40.0], [140.071793, 41.0], [156.673294, 38.0], [185.068207, 35.0], [194.103302, 332.0], [281.248505, 999.0], [294.280212, 624.0], [318.280792, 83.0], [336.291412, 49.0], [355.374512, 48.0], [380.313904, 65.0], [440.333099, 44.0], [453.263611, 39.0], [458.346313, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_15_HILICneg:scan:10267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336177", "EXTRACTSCAN": "14638", "SCANS": "14638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rf-9500000000-1c176e0d4ebc014085b4"}, "peaks": [[44.998501, 592.0], [47.903801, 198.0], [48.240398, 186.0], [48.553001, 175.0], [59.014198, 825.0], [66.369904, 230.0], [68.996101, 353.0], [71.014297, 692.0], [73.030098, 241.0], [78.959396, 251.0], [89.024696, 599.0], [92.920097, 999.0], [101.024803, 645.0], [112.985802, 884.0], [114.936501, 597.0], [116.935501, 231.0], [119.662201, 196.0], [136.910004, 738.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 16.0301 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:2280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336178", "EXTRACTSCAN": "14639", "SCANS": "14639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-0d09123e1a3cda483a0d"}, "peaks": [[57.0331, 35.0], [58.482498, 36.0], [66.829803, 36.0], [69.804703, 53.0], [69.808601, 103.0], [74.369102, 42.0], [76.4161, 37.0], [82.814301, 34.0], [90.033798, 60.0], [90.996902, 106.0], [93.033302, 45.0], [96.778198, 48.0], [105.485199, 40.0], [118.028297, 77.0], [120.043999, 999.0], [134.023102, 189.0], [134.032104, 55.0], [134.059692, 81.0], [134.986496, 120.0], [135.043594, 60.0], [149.046799, 51.0], [162.054993, 468.0], [173.8508, 37.0], [178.048904, 65.0], [178.086197, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 358.105 Da; putative annotation: N/A; putative formula: C19H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096871_n:scan:877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336179", "EXTRACTSCAN": "14640", "SCANS": "14640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9267010000-b03f8e8e0e669b30899f"}, "peaks": [[50.180698, 49.0], [50.9729, 57.0], [56.658001, 64.0], [57.0331, 102.0], [59.012402, 941.0], [69.032898, 173.0], [71.012398, 638.0], [73.027702, 84.0], [85.027901, 137.0], [89.022903, 685.0], [92.902802, 61.0], [95.048798, 182.0], [99.043297, 75.0], [101.023003, 192.0], [109.999199, 101.0], [113.022903, 120.0], [119.033798, 96.0], [149.855194, 70.0], [197.044403, 173.0], [200.046295, 71.0], [213.055298, 193.0], [215.071594, 460.0], [227.071304, 92.0], [236.477997, 85.0], [257.081909, 431.0], [269.017487, 121.0], [281.046509, 83.0], [283.097687, 128.0], [284.032593, 124.0], [295.062195, 200.0], [296.069885, 108.0], [299.05661, 207.0], [300.529388, 86.0], [309.113708, 171.0], [325.073303, 114.0], [327.089203, 137.0], [327.123993, 809.0], [342.076599, 234.0], [345.135193, 89.0], [357.098389, 999.0], [475.126099, 209.0], [482.276703, 72.0], [507.195099, 436.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 176.0311 Da; putative annotation: Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B3_Apple_Apple1:scan:56", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336180", "EXTRACTSCAN": "14641", "SCANS": "14641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-f1a4302f933e14d0406b"}, "peaks": [[57.033699, 42.0], [59.013, 86.0], [69.033798, 19.0], [71.012802, 94.0], [72.992203, 118.0], [73.028297, 259.0], [83.013199, 19.0], [85.028503, 388.0], [87.008003, 999.0], [89.023598, 19.0], [95.0131, 60.0], [97.028999, 15.0], [99.008003, 30.0], [101.023903, 50.0], [103.002998, 11.0], [103.039597, 92.0], [111.008003, 10.0], [113.024101, 262.0], [115.003197, 136.0], [121.028702, 17.0], [127.039497, 10.0], [129.019196, 50.0], [131.0345, 101.0], [157.013199, 133.0], [175.024002, 305.0], [193.033707, 39.0], [217.033997, 16.0], [229.0345, 27.0], [273.025909, 73.0], [291.033813, 37.0], [351.053986, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 340.1309 Da; putative annotation: Massbank:PR307960 Matairesinol; putative formula: C20H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336181", "EXTRACTSCAN": "14642", "SCANS": "14642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8409010000-d6b55ba56c81617852f4"}, "peaks": [[55.017601, 68.0], [59.012402, 361.0], [67.359596, 80.0], [71.012398, 382.0], [72.127602, 60.0], [73.028099, 127.0], [85.028198, 74.0], [89.0233, 110.0], [90.164398, 76.0], [90.739998, 67.0], [101.0233, 417.0], [113.023003, 104.0], [122.036301, 73.0], [147.717102, 76.0], [342.110687, 268.0], [343.120209, 113.0], [357.134613, 999.0], [394.88031, 78.0], [411.351501, 89.0], [519.187012, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 704.3636 Da; putative annotation: Arvenin II; putative formula: C38H56O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:12824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336182", "EXTRACTSCAN": "14643", "SCANS": "14643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m79-9820100000-aaed0f89983de33604c4"}, "peaks": [[54.059799, 105.0], [54.0616, 80.0], [55.7169, 97.0], [59.013199, 999.0], [61.259102, 107.0], [67.4823, 103.0], [71.013298, 642.0], [71.739998, 104.0], [77.531403, 98.0], [85.029198, 113.0], [87.0084, 263.0], [89.024101, 933.0], [90.919403, 120.0], [95.764999, 98.0], [101.0243, 892.0], [112.986, 101.0], [113.024597, 691.0], [119.034897, 177.0], [125.024498, 338.0], [129.208298, 103.0], [134.522202, 103.0], [136.526901, 99.0], [138.394699, 115.0], [143.034698, 152.0], [161.045502, 143.0], [171.102493, 175.0], [179.056503, 261.0], [179.188202, 102.0], [182.752594, 103.0], [185.118301, 109.0], [187.587494, 104.0], [223.134705, 130.0], [253.092697, 150.0], [277.217712, 393.0], [289.181793, 141.0], [291.196411, 186.0], [293.212585, 204.0], [327.217499, 149.0], [372.700409, 117.0], [397.688599, 112.0], [420.495789, 107.0], [426.89801, 122.0], [432.578613, 140.0], [483.896515, 118.0], [522.960815, 109.0], [559.190674, 145.0], [771.900879, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 302.1727 Da; putative annotation: N/A; putative formula: C15H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098478_n:scan:1098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336183", "EXTRACTSCAN": "14644", "SCANS": "14644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-8942400000-03a653c73b6476d4ea8e"}, "peaks": [[50.0093, 38.0], [56.889999, 42.0], [59.012402, 548.0], [59.475899, 42.0], [71.012299, 552.0], [73.027901, 229.0], [85.027802, 158.0], [87.007004, 54.0], [89.022903, 659.0], [97.027802, 66.0], [99.007103, 171.0], [101.023003, 726.0], [107.517303, 50.0], [108.324997, 60.0], [113.023102, 329.0], [115.689796, 59.0], [119.033401, 185.0], [125.023102, 90.0], [139.038696, 252.0], [143.032898, 59.0], [149.044601, 97.0], [159.029404, 86.0], [161.044098, 187.0], [167.033707, 105.0], [173.974197, 54.0], [179.055801, 76.0], [181.084305, 81.0], [183.100494, 59.0], [195.065903, 74.0], [197.044006, 81.0], [209.046204, 101.0], [209.078705, 999.0], [241.053696, 120.0], [243.032394, 196.0], [277.301605, 59.0], [311.077911, 179.0], [317.274811, 58.0], [319.175995, 510.0], [403.02829, 67.0], [410.99231, 62.0], [425.378906, 78.0], [432.108398, 60.0], [451.104004, 687.0], [451.218811, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 57.9588 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4C:scan:1109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336184", "EXTRACTSCAN": "14645", "SCANS": "14645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4970000000-e0466cf9429308ec21c6"}, "peaks": [[50.937698, 87.0], [59.0406, 87.0], [67.423203, 90.0], [72.936302, 102.0], [77.703003, 83.0], [79.850998, 103.0], [83.885399, 89.0], [109.159698, 103.0], [117.550797, 88.0], [124.864197, 87.0], [134.036499, 246.0], [135.044601, 121.0], [152.501404, 93.0], [157.799698, 98.0], [173.456696, 159.0], [178.233795, 100.0], [179.875793, 90.0], [193.050201, 177.0], [207.434799, 88.0], [210.076797, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 130.0089 Da; putative annotation: N/A; putative formula: C5H6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_40_Col_FR_3h_5ul_ddms2:scan:2694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336185", "EXTRACTSCAN": "14646", "SCANS": "14646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-9611000000-43d755e706ae2c55d587"}, "peaks": [[51.450901, 108.0], [52.8578, 104.0], [53.9002, 99.0], [54.828201, 95.0], [56.979301, 355.0], [59.012699, 783.0], [63.4743, 102.0], [64.825401, 99.0], [66.816597, 99.0], [71.012703, 916.0], [71.292, 103.0], [71.874901, 129.0], [73.028297, 272.0], [75.336098, 111.0], [77.590797, 123.0], [77.698997, 134.0], [84.351799, 107.0], [85.010597, 389.0], [85.028198, 229.0], [88.151802, 121.0], [89.023201, 296.0], [96.632301, 123.0], [97.346298, 111.0], [101.023201, 597.0], [103.021004, 999.0], [103.105003, 108.0], [113.023003, 457.0], [125.160896, 114.0], [129.000305, 431.0], [146.350006, 115.0], [161.044296, 502.0], [165.882599, 130.0], [193.169098, 102.0], [218.524902, 292.0], [260.192993, 115.0], [269.456787, 110.0], [294.850494, 114.0], [303.473602, 126.0], [309.063995, 586.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 198.0682 Da; putative annotation: N/A; putative formula: C13H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336186", "EXTRACTSCAN": "14647", "SCANS": "14647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-3900000000-bb60067715283ac0200d"}, "peaks": [[57.034302, 23.0], [59.011002, 10.0], [59.013599, 134.0], [71.013802, 122.0], [72.992996, 130.0], [73.029198, 29.0], [75.008598, 58.0], [79.957298, 10.0], [81.953102, 22.0], [82.961098, 18.0], [85.0242, 12.0], [85.029404, 329.0], [87.008598, 29.0], [89.0243, 109.0], [92.062897, 13.0], [95.013901, 88.0], [99.008797, 87.0], [101.0242, 51.0], [103.003601, 124.0], [113.024399, 999.0], [114.027603, 15.0], [115.003601, 32.0], [117.019096, 34.0], [129.019501, 54.0], [131.035004, 78.0], [133.014206, 47.0], [152.996002, 33.0], [157.014404, 38.0], [158.037003, 72.0], [159.045197, 81.0], [161.060104, 10.0], [163.025101, 12.0], [169.065704, 227.0], [170.073593, 18.0], [171.044907, 13.0], [171.081604, 167.0], [175.024597, 173.0], [185.060699, 216.0], [185.076202, 16.0], [193.020004, 11.0], [193.035202, 678.0], [195.066498, 22.0], [215.071396, 55.0], [255.232895, 165.0], [391.093109, 90.0], [391.147003, 18.0], [391.19809, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 582.3418 Da; putative annotation: N/A; putative formula: C32H46N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336187", "EXTRACTSCAN": "14648", "SCANS": "14648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-7900018000-4a86651fd18d7de1957b"}, "peaks": [[54.627602, 29.0], [59.0126, 152.0], [61.7659, 30.0], [71.012497, 242.0], [73.028099, 125.0], [81.7388, 30.0], [85.028099, 120.0], [89.022903, 64.0], [89.989502, 28.0], [99.0075, 50.0], [101.023201, 340.0], [101.4338, 29.0], [103.038803, 84.0], [113.023399, 164.0], [118.931801, 28.0], [143.033401, 42.0], [159.029007, 51.0], [161.044601, 301.0], [191.274796, 30.0], [218.405106, 29.0], [551.323975, 172.0], [697.258301, 51.0], [697.38092, 999.0], [743.393982, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 428.2198 Da; putative annotation: N/A; putative formula: C25H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:11320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336188", "EXTRACTSCAN": "14649", "SCANS": "14649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-7901000000-cdbaa745962590a258a0"}, "peaks": [[50.317699, 100.0], [54.497398, 105.0], [59.013199, 639.0], [63.5602, 102.0], [71.013397, 615.0], [73.028999, 96.0], [74.163101, 107.0], [75.376297, 97.0], [79.8022, 100.0], [80.274696, 109.0], [83.522202, 115.0], [85.029198, 192.0], [88.169899, 112.0], [89.024101, 999.0], [92.323601, 108.0], [94.526901, 104.0], [101.0243, 751.0], [101.0606, 392.0], [102.956703, 201.0], [111.540298, 124.0], [112.985397, 206.0], [113.024399, 238.0], [119.035004, 220.0], [125.024498, 127.0], [125.1577, 116.0], [131.035004, 170.0], [133.912201, 107.0], [134.239395, 111.0], [139.418701, 115.0], [149.045593, 215.0], [154.509094, 112.0], [160.964798, 120.0], [164.546005, 113.0], [169.014297, 221.0], [175.554703, 124.0], [176.806702, 137.0], [177.431503, 119.0], [179.056, 160.0], [191.056396, 267.0], [205.087204, 142.0], [275.920197, 110.0], [313.144714, 179.0], [331.155701, 152.0], [352.992401, 129.0], [357.651611, 121.0], [468.579803, 129.0], [493.206207, 157.0], [577.265625, 189.0], [577.491516, 139.0], [577.659485, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydrosorbitol (delta mass: 80.0058 Da; putative annotation: N/A; putative formula: C8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL32:scan:254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336189", "EXTRACTSCAN": "14650", "SCANS": "14650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-1950000000-31d7c716d1b2393f4e97"}, "peaks": [[59.013699, 48.0], [65.038803, 151.0], [67.021896, 68.0], [79.9589, 158.0], [80.029602, 37.0], [81.033798, 19.0], [91.019096, 79.0], [93.034897, 60.0], [105.033096, 64.0], [108.019897, 87.0], [109.024803, 65.0], [109.031502, 402.0], [121.026604, 23.0], [133.027298, 276.0], [135.009003, 435.0], [136.016602, 316.0], [147.030502, 76.0], [148.035507, 177.0], [157.065002, 52.0], [162.055405, 40.0], [163.059402, 999.0], [199.075302, 117.0], [224.049393, 93.0], [225.052307, 109.0], [225.066605, 156.0], [243.015396, 227.0], [243.035797, 97.0], [243.065094, 906.0], [243.110901, 114.0], [243.128799, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 94.0017 Da; putative annotation: N/A; putative formula: H2N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S6-0803-NEG:scan:1592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336190", "EXTRACTSCAN": "14651", "SCANS": "14651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2093000000-a107c644ebc9809d37c2"}, "peaks": [[78.959, 390.0], [96.968697, 452.0], [110.9813, 67.0], [138.981796, 199.0], [223.005905, 220.0], [241.016296, 588.0], [255.022797, 999.0], [255.040497, 336.0], [259.016815, 542.0], [334.991089, 462.0], [353.001099, 708.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 623.8942 Da; putative annotation: N/A; putative formula: C16H32O-1S13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:918_SFG-GM_n:scan:4443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336191", "EXTRACTSCAN": "14652", "SCANS": "14652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-6951000000-e24d12625d81b9f36657"}, "peaks": [[77.796997, 63.0], [87.007896, 999.0], [89.023499, 138.0], [100.039001, 79.0], [101.023598, 118.0], [102.699402, 82.0], [113.023499, 127.0], [118.189003, 57.0], [119.033997, 73.0], [119.114403, 56.0], [126.055496, 73.0], [140.8927, 62.0], [142.049805, 151.0], [148.873093, 67.0], [154.050095, 303.0], [158.759293, 58.0], [168.066193, 94.0], [170.045593, 160.0], [197.285797, 72.0], [261.716797, 66.0], [290.087494, 799.0], [299.429596, 73.0], [305.033997, 199.0], [383.210114, 66.0], [401.247711, 111.0], [632.821472, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic Acid (delta mass: 632.0652 Da; putative annotation: N/A; putative formula: C20H28N2O15S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:5457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336192", "EXTRACTSCAN": "14653", "SCANS": "14653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uyi-0395311002-ab9256ae0084a081475c"}, "peaks": [[123.009003, 121.0], [125.024399, 115.0], [145.029602, 108.0], [147.045105, 90.0], [159.045197, 116.0], [163.040207, 79.0], [173.0242, 113.0], [175.039902, 129.0], [177.019501, 92.0], [185.025208, 124.0], [191.035095, 68.0], [201.019394, 172.0], [203.035004, 246.0], [213.019394, 78.0], [217.014206, 109.0], [229.013901, 255.0], [231.029297, 266.0], [245.008698, 188.0], [249.039597, 204.0], [257.008789, 170.0], [269.009003, 79.0], [270.988495, 144.0], [273.003601, 146.0], [274.010498, 138.0], [275.018494, 176.0], [283.994904, 69.0], [299.990906, 267.0], [300.99881, 999.0], [312.998596, 84.0], [314.007507, 83.0], [337.036102, 108.0], [340.993591, 98.0], [351.014191, 76.0], [364.0224, 74.0], [365.029297, 75.0], [375.013885, 100.0], [381.023712, 71.0], [425.014313, 115.0], [443.040588, 77.0], [467.025391, 209.0], [487.030701, 117.0], [489.046509, 115.0], [493.005615, 286.0], [507.05719, 80.0], [569.057312, 293.0], [613.049072, 159.0], [631.054993, 142.0], [871.0672, 121.0], [915.056274, 264.0], [933.065125, 588.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 58.0059 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336193", "EXTRACTSCAN": "14654", "SCANS": "14654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f92-4931000000-159a6aa0d4e992be0471"}, "peaks": [[51.240601, 101.0], [59.012798, 640.0], [71.012901, 260.0], [73.028503, 104.0], [75.007698, 357.0], [77.293602, 87.0], [89.0233, 606.0], [97.028503, 122.0], [101.023399, 443.0], [113.023697, 286.0], [128.034302, 999.0], [131.034195, 238.0], [146.044907, 123.0], [154.086899, 122.0], [167.045807, 100.0], [174.433701, 104.0], [176.646896, 108.0], [177.041794, 107.0], [185.055496, 138.0], [191.249496, 93.0], [198.076996, 876.0], [199.080307, 644.0], [200.082108, 891.0], [221.066498, 166.0], [223.870499, 129.0], [238.084106, 103.0], [245.409805, 106.0], [252.100204, 90.0], [270.109406, 190.0], [341.18219, 100.0], [355.162415, 174.0], [399.103302, 180.0], [399.151611, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 132.049 Da; putative annotation: N/A; putative formula: C9H9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336194", "EXTRACTSCAN": "14655", "SCANS": "14655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1930000000-08fd060ccea160f63f15"}, "peaks": [[51.496201, 12.0], [56.607201, 12.0], [59.012798, 63.0], [61.039501, 12.0], [71.012901, 60.0], [72.681602, 14.0], [78.158096, 12.0], [89.0233, 96.0], [90.307999, 12.0], [96.827698, 12.0], [100.161499, 15.0], [112.039101, 25.0], [116.070602, 31.0], [121.028702, 19.0], [130.086502, 54.0], [134.036194, 76.0], [149.060196, 122.0], [160.014999, 25.0], [175.039505, 327.0], [178.026596, 33.0], [191.070999, 82.0], [193.050095, 999.0], [194.081802, 15.0], [203.082199, 104.0], [207.066803, 26.0], [217.0504, 37.0], [219.078003, 50.0], [221.080505, 18.0], [221.319199, 24.0], [235.060196, 83.0], [265.071991, 334.0], [306.213715, 16.0], [313.062805, 14.0], [325.118896, 71.0], [325.171112, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 166.0989 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336195", "EXTRACTSCAN": "14656", "SCANS": "14656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-a09fa6eec643338467f1"}, "peaks": [[57.033199, 177.0], [57.429798, 32.0], [59.012299, 61.0], [71.012497, 209.0], [73.028198, 62.0], [79.698502, 27.0], [83.012398, 31.0], [85.028099, 92.0], [93.033096, 39.0], [95.012497, 109.0], [101.023102, 98.0], [105.191101, 29.0], [108.019897, 49.0], [109.028297, 51.0], [110.207703, 26.0], [113.022797, 135.0], [123.007301, 400.0], [124.015099, 999.0], [138.030701, 40.0], [139.038605, 686.0], [151.800201, 32.0], [152.010101, 34.0], [161.044403, 248.0], [183.101501, 574.0], [320.118011, 32.0], [327.62851, 35.0], [467.191986, 99.0], [467.284393, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyasperin D (delta mass: 740.3884 Da; putative annotation: N/A; putative formula: C38H44N16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1109.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_GA10_01_8409:scan:470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336196", "EXTRACTSCAN": "14657", "SCANS": "14657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0209000000-ad81101be3c48ab750dc"}, "peaks": [[109.028, 32.0], [121.028397, 11.0], [135.0439, 208.0], [147.044601, 41.0], [203.069199, 21.0], [205.085999, 12.0], [217.082596, 13.0], [221.116898, 28.0], [247.132004, 25.0], [311.091614, 16.0], [337.141602, 22.0], [339.120514, 43.0], [369.170197, 999.0], [370.172485, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 380.1472 Da; putative annotation: N/A; putative formula: C19H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S1:scan:2491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336197", "EXTRACTSCAN": "14658", "SCANS": "14658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009f-6410940000-b726ba3a56462ce6b6eb"}, "peaks": [[53.244598, 19.0], [55.017399, 24.0], [55.245899, 13.0], [59.012299, 228.0], [60.1311, 23.0], [60.134201, 59.0], [69.173401, 20.0], [69.176804, 27.0], [71.008598, 17.0], [71.012299, 392.0], [72.991997, 12.0], [73.027901, 134.0], [77.622704, 13.0], [79.334297, 11.0], [83.012398, 45.0], [85.027901, 149.0], [87.007698, 10.0], [89.022903, 128.0], [95.012497, 12.0], [95.8992, 12.0], [96.483398, 13.0], [99.007202, 48.0], [101.023003, 379.0], [113.022797, 206.0], [113.028801, 11.0], [119.033401, 25.0], [123.885696, 13.0], [125.022598, 13.0], [126.975899, 10.0], [143.033997, 14.0], [159.029404, 19.0], [161.044403, 292.0], [179.054398, 13.0], [243.138794, 22.0], [261.148987, 174.0], [273.1492, 160.0], [303.7612, 11.0], [331.120911, 14.0], [423.202087, 191.0], [435.203003, 509.0], [436.205811, 65.0], [453.214386, 75.0], [460.926086, 11.0], [479.192688, 605.0], [479.247894, 15.0], [480.195587, 50.0], [497.203796, 435.0], [498.206787, 58.0], [541.193176, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 17.965 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:27:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336198", "EXTRACTSCAN": "14659", "SCANS": "14659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1930000000-ab03039b3a9a99ab834b"}, "peaks": [[71.014, 76.0], [79.167801, 34.0], [85.030197, 79.0], [97.767601, 36.0], [98.026001, 56.0], [99.010002, 78.0], [100.294098, 45.0], [109.873802, 35.0], [114.057404, 214.0], [123.057297, 80.0], [129.020203, 999.0], [129.0289, 69.0], [133.051102, 73.0], [151.087906, 50.0], [159.028107, 75.0], [169.133804, 66.0], [177.038498, 521.0], [213.016998, 265.0], [213.087997, 74.0], [213.123505, 526.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 132.0425 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-1_IR002__017:scan:1460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336199", "EXTRACTSCAN": "14660", "SCANS": "14660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-c187ecfc269885739cd4"}, "peaks": [[61.986698, 150.0], [73.027901, 417.0], [101.059303, 138.0], [117.054298, 999.0], [248.973099, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 340.1878 Da; putative annotation: N/A; putative formula: C12H29N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_pool_3:scan:3404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336200", "EXTRACTSCAN": "14661", "SCANS": "14661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5930060000-f338b86e84a91842fca8"}, "peaks": [[57.692501, 25.0], [57.696201, 16.0], [59.012798, 121.0], [71.012703, 241.0], [73.028397, 91.0], [83.012497, 17.0], [85.028397, 78.0], [87.007301, 11.0], [89.0233, 202.0], [95.013, 17.0], [99.007698, 135.0], [101.0233, 219.0], [112.984497, 27.0], [113.0233, 212.0], [119.033798, 73.0], [123.080299, 130.0], [125.023003, 13.0], [131.033905, 28.0], [137.095993, 24.0], [143.034195, 30.0], [149.044601, 33.0], [159.029007, 36.0], [161.044495, 201.0], [163.111893, 127.0], [179.054901, 44.0], [189.127502, 211.0], [190.130707, 13.0], [191.055298, 42.0], [207.138199, 398.0], [208.141495, 30.0], [225.148895, 64.0], [387.201996, 61.0], [518.290771, 16.0], [519.24353, 999.0], [519.432678, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 484.1434 Da; putative annotation: N/A; putative formula: C21H29N2O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:7319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336201", "EXTRACTSCAN": "14662", "SCANS": "14662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8921000000-20dfc7645bb93de8b7fa"}, "peaks": [[53.8241, 64.0], [56.981201, 48.0], [57.034302, 58.0], [58.005901, 70.0], [59.013699, 402.0], [62.929401, 50.0], [62.964001, 150.0], [67.512703, 58.0], [69.0345, 72.0], [71.013702, 744.0], [72.993202, 72.0], [73.029503, 213.0], [81.034302, 49.0], [83.013901, 118.0], [85.029297, 152.0], [87.0084, 106.0], [89.0242, 278.0], [97.029701, 190.0], [100.866402, 52.0], [101.024101, 684.0], [108.725197, 67.0], [113.024399, 188.0], [115.039597, 68.0], [119.034599, 99.0], [143.0345, 206.0], [146.449707, 54.0], [159.057602, 62.0], [161.045105, 999.0], [172.659698, 61.0], [179.056107, 513.0], [213.133301, 445.0], [221.066193, 286.0], [263.078186, 96.0], [304.868988, 100.0], [383.121002, 422.0], [442.774811, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 414.3375 Da; putative annotation: N/A; putative formula: C23H47N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230809_NEG_B6:scan:6248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336202", "EXTRACTSCAN": "14663", "SCANS": "14663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-9630040000-8990392e0bb6fde33c73"}, "peaks": [[59.014301, 428.0], [71.014297, 290.0], [71.413902, 44.0], [73.029999, 110.0], [75.234497, 62.0], [78.919296, 451.0], [78.959702, 63.0], [80.650703, 60.0], [80.917198, 449.0], [80.965797, 62.0], [83.050797, 59.0], [85.030098, 110.0], [87.009598, 100.0], [87.992599, 50.0], [89.024696, 316.0], [96.743896, 44.0], [96.960701, 83.0], [99.008904, 57.0], [100.934799, 88.0], [101.025101, 462.0], [113.025002, 262.0], [116.929802, 148.0], [119.035896, 96.0], [126.905701, 335.0], [143.036697, 95.0], [161.0466, 345.0], [179.0578, 64.0], [183.140594, 51.0], [199.384903, 49.0], [201.286194, 45.0], [227.167206, 73.0], [253.094406, 837.0], [253.125504, 88.0], [513.32019, 82.0], [547.388, 999.0], [549.304688, 52.0], [593.339111, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,10,11-Trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-1-ol (delta mass: 356.1113 Da; putative annotation: N/A; putative formula: C19H21N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "696.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:4709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336203", "EXTRACTSCAN": "14664", "SCANS": "14664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009000000-886f244537586517439e"}, "peaks": [[199.326202, 36.0], [223.448196, 33.0], [310.106812, 146.0], [325.130402, 205.0], [340.154297, 999.0], [355.102692, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2-naphthol (delta mass: 20.0054 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:6691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336204", "EXTRACTSCAN": "14665", "SCANS": "14665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-554586d22a631403dac6"}, "peaks": [[56.814899, 44.0], [78.269096, 46.0], [78.422501, 47.0], [79.955597, 55.0], [115.0541, 433.0], [126.628998, 50.0], [129.069901, 306.0], [132.830002, 59.0], [133.064407, 252.0], [154.464798, 46.0], [156.057404, 62.0], [157.064804, 923.0], [161.039398, 158.0], [162.047607, 402.0], [175.054993, 51.0], [177.054703, 254.0], [177.070999, 999.0], [177.0905, 289.0], [177.104202, 95.0], [177.127594, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis[(Z)-but-2-en-2-yl]-3,9-dihydroxy-4,10-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 380.1533 Da; putative annotation: N/A; putative formula: C18H20N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_BC3_01_3078:scan:407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336205", "EXTRACTSCAN": "14666", "SCANS": "14666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0318900000-2bb02011bdbffbeba1a6"}, "peaks": [[131.088303, 45.0], [145.065308, 135.0], [147.078796, 16.0], [157.063202, 11.0], [175.074402, 41.0], [177.0896, 94.0], [189.054993, 19.0], [189.0905, 18.0], [203.072601, 57.0], [204.898193, 13.0], [211.067307, 14.0], [229.088806, 16.0], [280.121887, 17.0], [291.103302, 28.0], [291.140015, 11.0], [293.153503, 12.0], [305.114014, 24.0], [307.167389, 30.0], [319.1427, 53.0], [320.151703, 11.0], [323.128906, 62.0], [324.131989, 15.0], [333.149506, 14.0], [335.165405, 534.0], [336.173615, 15.0], [352.132202, 14.0], [379.155914, 285.0], [380.15979, 19.0], [423.145813, 999.0], [424.144592, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 97.9678 Da; putative annotation: N/A; putative formula: C2H-1N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336206", "EXTRACTSCAN": "14667", "SCANS": "14667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2910000000-427b2f1c95d2ac4bf942"}, "peaks": [[59.012501, 45.0], [62.022499, 50.0], [66.652901, 48.0], [68.721802, 45.0], [77.367401, 47.0], [79.955803, 430.0], [80.963501, 62.0], [81.324997, 56.0], [96.958702, 61.0], [104.148903, 49.0], [123.044197, 71.0], [136.038605, 96.0], [152.078796, 68.0], [163.026398, 848.0], [178.049805, 999.0], [181.019302, 375.0], [181.035507, 110.0], [194.089294, 106.0], [195.066299, 56.0], [196.044495, 382.0], [196.070206, 586.0], [273.0625, 60.0], [276.021606, 530.0], [276.12851, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 219.1839 Da; putative annotation: N/A; putative formula: C12H21N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083706:PRM_P20_A3_30805_0_G4_Neg_no:scan:2932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336207", "EXTRACTSCAN": "14668", "SCANS": "14668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029x-3900000000-2782b578b5d8cbc79e46"}, "peaks": [[68.990402, 98.0], [69.516899, 306.0], [69.520897, 482.0], [71.916397, 95.0], [79.871201, 97.0], [92.048897, 179.0], [99.925499, 131.0], [116.9282, 200.0], [119.5923, 102.0], [130.065994, 149.0], [134.061203, 682.0], [144.045807, 999.0], [162.056305, 915.0], [174.056503, 151.0], [190.051804, 227.0], [270.075409, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 448.2839 Da; putative annotation: N/A; putative formula: C27H36N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336208", "EXTRACTSCAN": "14669", "SCANS": "14669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9800101000-d0a7563b3bd6e149c956"}, "peaks": [[55.017899, 35.0], [57.033699, 20.0], [59.012901, 837.0], [71.012901, 650.0], [73.028603, 309.0], [75.007896, 38.0], [83.013, 102.0], [83.049202, 42.0], [85.028603, 314.0], [87.008003, 23.0], [88.987099, 43.0], [89.023499, 407.0], [95.012901, 42.0], [97.028503, 59.0], [99.007896, 99.0], [101.023499, 999.0], [103.0392, 174.0], [111.007599, 32.0], [113.019302, 33.0], [113.023598, 442.0], [115.039101, 39.0], [115.075401, 24.0], [119.034203, 203.0], [125.023598, 31.0], [127.039001, 37.0], [129.018402, 43.0], [131.034195, 43.0], [141.018799, 26.0], [143.034195, 128.0], [145.050095, 42.0], [149.096603, 26.0], [159.029297, 99.0], [161.044907, 430.0], [163.060394, 119.0], [179.055405, 35.0], [205.071396, 49.0], [238.967407, 20.0], [247.082306, 36.0], [301.218506, 39.0], [303.232788, 65.0], [303.503906, 54.0], [319.227386, 24.0], [385.222412, 41.0], [423.238708, 71.0], [451.269196, 86.0], [463.270599, 99.0], [481.280487, 185.0], [569.295715, 33.0], [609.331177, 22.0], [627.339478, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Fructosyl pyroglutamate (delta mass: 97.9755 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336209", "EXTRACTSCAN": "14670", "SCANS": "14670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f96-0590000000-ce0217285871146b8d66"}, "peaks": [[96.9608, 149.0], [101.024803, 28.0], [126.055901, 26.0], [128.035004, 974.0], [154.048599, 21.0], [168.064697, 22.0], [170.045807, 78.0], [180.064697, 22.0], [182.044006, 15.0], [192.066895, 15.0], [200.056396, 652.0], [212.057205, 27.0], [230.068604, 63.0], [254.066803, 44.0], [272.076385, 56.0], [290.088806, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 246.0205 Da; putative annotation: N/A; putative formula: C10H14OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Sept_m16:scan:1085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336210", "EXTRACTSCAN": "14671", "SCANS": "14671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0040-2900200000-cf9b7cb068aee893fb35"}, "peaks": [[58.0247, 29.0], [59.008701, 172.0], [73.035896, 34.0], [78.954697, 48.0], [79.953003, 409.0], [80.961403, 175.0], [85.026199, 38.0], [95.048698, 28.0], [96.959099, 97.0], [109.028503, 101.0], [109.065002, 62.0], [114.055199, 81.0], [116.070801, 78.0], [119.049103, 67.0], [121.028503, 146.0], [122.036598, 58.0], [123.044601, 45.0], [124.0065, 314.0], [125.059898, 34.0], [128.0345, 33.0], [129.102402, 50.0], [130.086395, 117.0], [135.044403, 175.0], [137.059906, 435.0], [138.063904, 30.0], [147.044403, 88.0], [149.060303, 38.0], [164.070999, 36.0], [165.054901, 262.0], [166.061005, 34.0], [180.0784, 43.0], [181.050003, 999.0], [181.083694, 43.0], [182.053604, 95.0], [215.001297, 27.0], [229.0177, 58.0], [245.011398, 39.0], [251.140198, 40.0], [305.149597, 34.0], [317.139313, 44.0], [329.139191, 28.0], [340.115509, 42.0], [347.113312, 104.0], [347.150604, 46.0], [425.099701, 38.0], [425.181793, 124.0], [426.187897, 103.0], [427.065613, 696.0], [427.187195, 67.0], [427.246613, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 341.256 Da; putative annotation: N/A; putative formula: C19H35NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_E1:scan:1400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336211", "EXTRACTSCAN": "14672", "SCANS": "14672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059e-9341010000-35df9e280b4a3829c2cd"}, "peaks": [[51.220402, 100.0], [57.439499, 118.0], [59.0131, 968.0], [68.479599, 115.0], [71.0131, 521.0], [76.959198, 131.0], [89.024101, 806.0], [99.717796, 113.0], [101.024101, 447.0], [108.776802, 155.0], [119.035202, 277.0], [143.059998, 141.0], [225.222504, 343.0], [232.937103, 167.0], [296.259705, 999.0], [340.250702, 601.0], [509.268585, 150.0], [520.317078, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 286.2212 Da; putative annotation: N/A; putative formula: C20H31O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060133:scan:3429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336212", "EXTRACTSCAN": "14673", "SCANS": "14673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-1a5dba907f3fa2dca3e6"}, "peaks": [[128.231506, 26.0], [129.358307, 27.0], [131.094299, 29.0], [131.3703, 33.0], [131.3936, 31.0], [131.451004, 44.0], [131.465897, 36.0], [131.489197, 45.0], [131.499802, 77.0], [131.505905, 81.0], [131.511703, 111.0], [131.516907, 77.0], [131.521805, 123.0], [131.534195, 55.0], [131.542694, 47.0], [131.560898, 41.0], [131.7202, 30.0], [146.008301, 28.0], [147.217499, 36.0], [151.061295, 28.0], [169.376007, 32.0], [171.156601, 27.0], [175.025101, 41.0], [181.093506, 29.0], [182.367294, 30.0], [193.035004, 999.0], [237.738495, 28.0], [243.113693, 31.0], [244.123199, 28.0], [248.642807, 29.0], [255.778198, 23.0], [282.144806, 31.0], [289.199585, 27.0], [299.941589, 27.0], [299.9888, 31.0], [303.195099, 43.0], [352.497009, 26.0], [376.15741, 29.0], [376.562286, 34.0], [387.144196, 28.0], [400.37439, 27.0], [411.685791, 25.0], [434.243988, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 27.9193 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ51:scan:671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336213", "EXTRACTSCAN": "14674", "SCANS": "14674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-12e3d17ec4974ff1053d"}, "peaks": [[52.7057, 125.0], [52.7061, 145.0], [52.7066, 116.0], [61.987499, 141.0], [61.988098, 186.0], [61.988701, 172.0], [77.480499, 126.0], [77.4813, 159.0], [77.482101, 141.0], [84.877197, 149.0], [84.878197, 141.0], [99.9245, 190.0], [99.925697, 263.0], [99.926903, 257.0], [99.928101, 178.0], [127.870399, 164.0], [127.872101, 177.0], [127.873901, 137.0], [129.934906, 137.0], [129.936707, 178.0], [129.938507, 167.0], [142.9431, 154.0], [142.945206, 155.0], [142.947205, 111.0], [143.949707, 131.0], [143.951797, 195.0], [143.953903, 201.0], [143.955902, 146.0], [157.928604, 120.0], [157.930893, 169.0], [157.933304, 165.0], [157.935699, 110.0], [175.936996, 144.0], [175.939804, 273.0], [175.942596, 370.0], [175.945404, 290.0], [175.948196, 119.0], [185.873703, 145.0], [185.876694, 156.0], [185.879807, 110.0], [186.001495, 136.0], [186.004593, 222.0], [186.007599, 244.0], [186.010696, 185.0], [187.934601, 345.0], [187.937698, 682.0], [187.940796, 999.0], [187.943893, 891.0], [187.947006, 550.0], [187.950104, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00246211-02!3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:3913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336214", "EXTRACTSCAN": "14675", "SCANS": "14675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00o0-0027900000-f05419d5ef612453d167"}, "peaks": [[112.984398, 41.0], [123.044098, 14.0], [133.101196, 44.0], [149.023605, 25.0], [167.034195, 15.0], [212.047501, 14.0], [213.200302, 12.0], [218.093002, 12.0], [219.102997, 12.0], [221.1185, 11.0], [226.064194, 24.0], [231.102707, 11.0], [239.070999, 12.0], [239.145493, 11.0], [246.089905, 24.0], [247.097794, 104.0], [255.139008, 21.0], [259.134003, 18.0], [281.116913, 10.0], [282.12619, 27.0], [283.134094, 268.0], [285.113495, 47.0], [309.222809, 19.0], [310.120392, 90.0], [314.117188, 11.0], [324.137299, 125.0], [326.114807, 19.0], [327.124603, 42.0], [337.143799, 17.0], [337.220398, 14.0], [339.19931, 11.0], [341.178589, 12.0], [353.214203, 25.0], [357.207397, 96.0], [368.126495, 19.0], [380.200409, 26.0], [381.207397, 592.0], [383.186707, 713.0], [405.168488, 27.0], [407.186493, 31.0], [423.176697, 13.0], [425.197205, 999.0], [447.176605, 32.0], [451.175995, 23.0], [469.186615, 987.0], [491.167603, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 154.1354 Da; putative annotation: N/A; putative formula: C10H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:1812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336215", "EXTRACTSCAN": "14676", "SCANS": "14676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3901000000-84d458e85da8c25f7927"}, "peaks": [[59.012402, 64.0], [71.012398, 86.0], [73.028099, 26.0], [85.028099, 24.0], [87.007301, 314.0], [89.023003, 82.0], [101.023003, 273.0], [113.023102, 66.0], [119.033798, 38.0], [125.023102, 27.0], [143.033905, 88.0], [161.044693, 28.0], [171.138107, 999.0], [179.054993, 16.0], [185.154297, 12.0], [323.098297, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dihydroxy-2-phenyl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-(3,4,5-trihydroxyoxan-2-yl)chromen-4-one (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336216", "EXTRACTSCAN": "14677", "SCANS": "14677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0008290000-5c08a7a3a42e7d2584be"}, "peaks": [[51.9534, 33.0], [78.024002, 35.0], [165.383804, 41.0], [281.08429, 51.0], [337.072205, 588.0], [367.081909, 407.0], [427.101898, 69.0], [457.11499, 109.0], [487.124908, 73.0], [542.101685, 57.0], [542.267273, 53.0], [547.145874, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 964.4508 Da; putative annotation: N/A; putative formula: C58H64N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1145.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:1036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336217", "EXTRACTSCAN": "14678", "SCANS": "14678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9800000000-3524269a763f20fa83a2"}, "peaks": [[50.2897, 30.0], [57.033001, 37.0], [59.009602, 70.0], [59.012402, 999.0], [65.688301, 33.0], [71.012398, 563.0], [72.991997, 39.0], [73.028099, 191.0], [85.028099, 326.0], [87.007202, 59.0], [89.023003, 562.0], [89.636703, 41.0], [95.012398, 65.0], [101.023102, 531.0], [103.038696, 335.0], [113.023102, 769.0], [115.038902, 113.0], [119.033997, 204.0], [123.1455, 36.0], [124.015404, 45.0], [125.0233, 74.0], [131.034103, 85.0], [143.033707, 118.0], [145.048904, 65.0], [163.060196, 329.0], [169.730301, 33.0], [189.617004, 39.0], [205.071396, 92.0], [209.208801, 40.0], [223.149002, 37.0], [291.958496, 43.0], [642.120422, 59.0], [909.244812, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 312.2311 Da; putative annotation: N/A; putative formula: C19H36O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:11749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336218", "EXTRACTSCAN": "14679", "SCANS": "14679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-2901000000-d22352040d82dd238ea7"}, "peaks": [[58.9077, 69.0], [60.401299, 67.0], [63.4893, 60.0], [66.441803, 60.0], [66.714302, 64.0], [67.742798, 77.0], [69.018204, 80.0], [71.013199, 77.0], [74.183403, 68.0], [80.351097, 63.0], [92.342201, 76.0], [93.034103, 260.0], [101.0243, 82.0], [109.028999, 100.0], [111.044998, 999.0], [112.985703, 82.0], [113.0243, 99.0], [115.372002, 70.0], [124.498596, 79.0], [125.024101, 195.0], [129.019394, 85.0], [137.024597, 116.0], [144.109604, 74.0], [153.019302, 120.0], [155.035004, 179.0], [157.014008, 427.0], [169.014206, 347.0], [170.017899, 91.0], [173.045593, 385.0], [207.1026, 86.0], [242.392105, 80.0], [299.991486, 114.0], [300.998413, 536.0], [329.23349, 226.0], [432.117096, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 157.0892 Da; putative annotation: N/A; putative formula: C11H11N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:4952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336219", "EXTRACTSCAN": "14680", "SCANS": "14680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdr-3950000000-b385b4b9ea8e8d50a17f"}, "peaks": [[59.008701, 999.0], [61.984001, 333.0], [70.026604, 285.0], [80.965698, 285.0], [85.024101, 666.0], [93.026199, 285.0], [98.014603, 285.0], [99.002098, 285.0], [100.039597, 285.0], [101.057098, 285.0], [109.021004, 285.0], [110.035896, 285.0], [111.005203, 666.0], [112.042603, 333.0], [112.710098, 285.0], [113.022102, 285.0], [115.073799, 285.0], [122.017097, 285.0], [122.931602, 285.0], [124.074898, 285.0], [125.015999, 333.0], [126.056801, 333.0], [127.957397, 285.0], [129.011993, 333.0], [130.082199, 285.0], [132.842499, 285.0], [144.036804, 285.0], [145.055695, 285.0], [152.024902, 333.0], [156.026093, 666.0], [165.053406, 999.0], [177.129196, 333.0], [197.088501, 333.0], [210.068893, 333.0], [221.139404, 333.0], [223.072601, 333.0], [224.115005, 333.0], [229.1866, 285.0], [235.174103, 333.0], [237.087494, 333.0], [239.115097, 666.0], [256.06311, 285.0], [264.966309, 285.0], [265.121887, 333.0], [267.010895, 285.0], [273.177704, 285.0], [283.108398, 666.0], [284.280212, 285.0], [297.045685, 333.0], [327.120789, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 27.9945 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:49:scan:33", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336220", "EXTRACTSCAN": "14681", "SCANS": "14681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4819000000-b0ebaa2366e93985eb82"}, "peaks": [[71.014, 151.0], [85.029999, 74.0], [89.0252, 309.0], [101.025398, 364.0], [113.026001, 227.0], [119.036102, 70.0], [143.0354, 82.0], [164.925003, 103.0], [179.174393, 61.0], [188.569901, 61.0], [225.076706, 71.0], [239.635498, 75.0], [260.26239, 73.0], [323.098602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 188.0296 Da; putative annotation: N/A; putative formula: C11H8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:65:scan:3118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336221", "EXTRACTSCAN": "14682", "SCANS": "14682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-a310bbeb3555129a6415"}, "peaks": [[92.0513, 20.0], [106.067398, 10.0], [116.051697, 404.0], [120.046097, 17.0], [132.045502, 22.0], [134.061295, 73.0], [136.040405, 57.0], [160.039398, 20.0], [176.031006, 12.0], [178.049103, 999.0], [200.031601, 102.0], [230.043701, 28.0], [298.092987, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 444.3603 Da; putative annotation: N/A; putative formula: C29H48O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G3:scan:2027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336222", "EXTRACTSCAN": "14683", "SCANS": "14683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9410300000-7a6fd10e6a0c6308136d"}, "peaks": [[59.0131, 680.0], [71.013397, 378.0], [82.676598, 197.0], [89.024002, 984.0], [92.210701, 226.0], [95.419403, 202.0], [97.2817, 217.0], [101.024101, 260.0], [101.061096, 202.0], [106.795403, 239.0], [119.0355, 205.0], [128.531998, 217.0], [154.612305, 230.0], [199.290207, 244.0], [216.288605, 253.0], [240.308304, 215.0], [443.354187, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380676-01_C24H30O12_(1S,4aS,5R,7S)-1-(beta-D-Glucopyranosyloxy)-4a,5-dihydroxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-7-yl (2Z)-3-(4-hydroxyphenyl)acrylate (delta mass: 67.9805 Da; putative annotation: N/A; putative formula: C3HP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_GA10_01_8311:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336223", "EXTRACTSCAN": "14684", "SCANS": "14684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0901030000-441c0bda7e9b805104f0"}, "peaks": [[139.0354, 138.0], [145.031906, 416.0], [163.039703, 999.0], [165.0495, 241.0], [183.064896, 286.0], [329.094208, 158.0], [358.860413, 66.0], [395.041687, 51.0], [509.169189, 805.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 86.0369 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336224", "EXTRACTSCAN": "14685", "SCANS": "14685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-5900000000-29865ca28c27c3adb081"}, "peaks": [[59.013302, 118.0], [66.035301, 805.0], [76.970596, 90.0], [79.959999, 137.0], [80.965103, 346.0], [108.0448, 426.0], [124.040199, 342.0], [135.030899, 119.0], [151.086105, 126.0], [152.074203, 126.0], [194.049103, 999.0], [194.078705, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Jasminoside N (delta mass: 114.0341 Da; putative annotation: N/A; putative formula: C4H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336225", "EXTRACTSCAN": "14686", "SCANS": "14686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9500010000-c79af871be758c4c6c76"}, "peaks": [[51.024799, 16.0], [57.034801, 21.0], [59.008598, 25.0], [59.014099, 999.0], [71.014198, 433.0], [73.029701, 123.0], [75.386597, 19.0], [83.014297, 28.0], [85.030197, 81.0], [89.024803, 426.0], [94.146797, 20.0], [95.014297, 23.0], [101.024902, 329.0], [101.032898, 26.0], [113.025002, 381.0], [119.0355, 212.0], [125.024902, 23.0], [131.036301, 23.0], [143.035797, 47.0], [149.046204, 26.0], [154.946503, 17.0], [161.046402, 89.0], [179.056702, 63.0], [181.261795, 17.0], [303.473511, 22.0], [369.194702, 43.0], [387.201385, 46.0], [531.247314, 276.0], [549.258179, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 151.0557 Da; putative annotation: N/A; putative formula: C8H10NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:5311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336226", "EXTRACTSCAN": "14687", "SCANS": "14687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0439610000-0d38c35b34ac23e644e5"}, "peaks": [[96.012497, 26.0], [110.027702, 16.0], [114.056801, 21.0], [129.067093, 112.0], [130.087006, 30.0], [143.120895, 84.0], [144.079895, 30.0], [147.046204, 20.0], [148.049103, 24.0], [155.084198, 17.0], [158.098404, 19.0], [165.057404, 56.0], [169.099792, 17.0], [172.107605, 13.0], [181.102005, 18.0], [183.117096, 18.0], [184.074203, 14.0], [186.0858, 27.0], [187.109894, 53.0], [195.075302, 51.0], [200.1418, 71.0], [211.066193, 58.0], [211.101395, 15.0], [214.160004, 64.0], [270.106293, 27.0], [270.116699, 33.0], [271.1763, 219.0], [278.155487, 28.0], [296.157898, 63.0], [313.190491, 80.0], [315.167603, 39.0], [320.160614, 90.0], [338.170807, 28.0], [339.178894, 18.0], [340.188812, 25.0], [342.16629, 80.0], [342.200104, 19.0], [357.177704, 999.0], [380.038605, 20.0], [393.183411, 33.0], [401.204712, 459.0], [420.176392, 27.0], [445.228088, 477.0], [472.187195, 22.0], [472.253296, 47.0], [508.16861, 38.0], [508.199097, 143.0], [508.232605, 60.0], [508.266815, 30.0], [508.280914, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 72.9801 Da; putative annotation: N/A; putative formula: CH-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081289:E_coli_B2_CFT073_3PooledS_fragNEG:scan:3993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336227", "EXTRACTSCAN": "14688", "SCANS": "14688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0900000000-1442c418f2995db04eba"}, "peaks": [[107.047997, 42.0], [107.049103, 93.0], [107.050102, 131.0], [107.051201, 111.0], [107.0522, 47.0], [108.022003, 45.0], [119.045998, 88.0], [119.047302, 304.0], [119.0485, 612.0], [119.049698, 937.0], [119.051003, 916.0], [119.0522, 584.0], [119.053398, 272.0], [119.054703, 69.0], [132.042007, 115.0], [132.043503, 242.0], [132.044907, 374.0], [132.046295, 357.0], [132.047806, 221.0], [132.049194, 95.0], [133.050507, 46.0], [133.052002, 103.0], [133.053406, 135.0], [133.054901, 100.0], [133.056305, 45.0], [134.056198, 98.0], [134.057693, 330.0], [134.059097, 660.0], [134.060593, 999.0], [134.062103, 955.0], [134.063599, 599.0], [134.065002, 269.0], [134.066498, 66.0], [136.038498, 47.0], [136.039993, 58.0], [136.041504, 52.0], [138.019104, 45.0], [148.038498, 51.0], [148.040207, 64.0], [148.041901, 57.0], [163.047195, 87.0], [163.049194, 153.0], [163.051193, 194.0], [163.053207, 150.0], [163.055099, 89.0], [225.009201, 95.0], [225.012405, 166.0], [225.015503, 211.0], [225.018799, 157.0], [225.022003, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 57.9586 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH2_3:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336228", "EXTRACTSCAN": "14689", "SCANS": "14689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0690000000-03bf6002c39c11a1ff85"}, "peaks": [[56.882401, 31.0], [57.327301, 33.0], [60.5811, 34.0], [64.069901, 31.0], [83.097603, 30.0], [100.712502, 33.0], [106.221397, 30.0], [119.783699, 33.0], [121.799599, 34.0], [125.485603, 33.0], [128.034393, 813.0], [129.037903, 33.0], [150.809998, 33.0], [170.045898, 54.0], [200.0569, 999.0], [201.059204, 45.0], [202.0634, 45.0], [212.055603, 57.0], [230.068695, 54.0], [254.065994, 39.0], [258.014008, 45.0], [273.005005, 38.0], [290.0896, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro-ferulic acid sulfate (delta mass: 182.4769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S007:scan:3928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336229", "EXTRACTSCAN": "14690", "SCANS": "14690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc0-0790800000-a91671a2dcdc50799c53"}, "peaks": [[122.041702, 29.0], [123.047401, 29.0], [127.050598, 36.0], [134.040604, 34.0], [135.043793, 86.0], [136.052597, 99.0], [138.031693, 60.0], [142.063004, 31.0], [151.024796, 127.0], [177.024994, 26.0], [181.037796, 553.0], [182.041306, 92.0], [189.074203, 67.0], [193.050903, 53.0], [195.063797, 358.0], [196.069199, 100.0], [197.064606, 41.0], [217.057205, 113.0], [257.124207, 103.0], [270.054993, 143.0], [272.066193, 43.0], [273.007599, 54.0], [275.023285, 999.0], [276.020386, 173.0], [277.030304, 112.0], [280.075287, 43.0], [283.066101, 232.0], [292.04129, 44.0], [297.003601, 144.0], [338.057495, 36.0], [393.076996, 115.0], [411.070007, 52.0], [433.148407, 27.0], [451.045105, 69.0], [451.147095, 102.0], [452.095886, 205.0], [452.119507, 171.0], [453.054688, 27.0], [453.118011, 130.0], [454.085297, 164.0], [454.120209, 232.0], [454.163513, 41.0], [455.073212, 41.0], [455.112396, 110.0], [456.058685, 165.0], [456.127106, 55.0], [456.157288, 28.0], [457.065796, 399.0], [457.084686, 28.0], [457.115204, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 392.0352 Da; putative annotation: N/A; putative formula: C13H8N6O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:2172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336230", "EXTRACTSCAN": "14691", "SCANS": "14691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-603164fe6c65e80cdddb"}, "peaks": [[79.956299, 37.0], [79.956703, 110.0], [79.957001, 187.0], [79.957298, 240.0], [79.957703, 185.0], [79.958, 108.0], [79.958397, 36.0], [80.9645, 19.0], [80.964897, 32.0], [80.965202, 39.0], [80.965599, 28.0], [80.965897, 16.0], [119.049004, 18.0], [119.049599, 33.0], [119.050201, 47.0], [119.050903, 40.0], [119.051498, 25.0], [120.045097, 16.0], [120.0457, 20.0], [120.046303, 15.0], [134.059906, 28.0], [134.060699, 48.0], [134.061401, 59.0], [134.062103, 45.0], [134.062897, 26.0], [147.030197, 29.0], [147.031006, 93.0], [147.031906, 164.0], [147.0327, 223.0], [147.0336, 183.0], [147.034393, 110.0], [147.035202, 41.0], [148.0354, 16.0], [148.036194, 20.0], [148.037094, 15.0], [162.052307, 38.0], [162.053299, 137.0], [162.054306, 427.0], [162.055206, 748.0], [162.056198, 999.0], [162.057205, 805.0], [162.058197, 479.0], [162.059097, 174.0], [162.060104, 50.0], [162.061096, 18.0], [163.057602, 40.0], [163.058594, 70.0], [163.059601, 91.0], [163.060593, 71.0], [163.0616, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 684.2176 Da; putative annotation: N/A; putative formula: C34H40N2O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1545.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:11027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336231", "EXTRACTSCAN": "14692", "SCANS": "14692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0060110090-d10af63f3749cc366816"}, "peaks": [[152.993805, 71.0], [187.870102, 29.0], [223.000107, 38.0], [241.009506, 228.0], [270.967804, 29.0], [281.246094, 384.0], [297.036285, 35.0], [355.913086, 31.0], [385.411407, 29.0], [417.238312, 205.0], [527.000122, 38.0], [579.285522, 170.0], [625.106018, 33.0], [861.38147, 61.0], [861.54187, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 186.0167 Da; putative annotation: N/A; putative formula: C7H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:2085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336232", "EXTRACTSCAN": "14693", "SCANS": "14693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5935000000-000cffb4108079d03a24"}, "peaks": [[57.033401, 56.0], [59.012402, 70.0], [63.011501, 45.0], [63.117298, 51.0], [69.033302, 103.0], [71.012398, 87.0], [73.391098, 41.0], [75.0075, 88.0], [79.9561, 697.0], [80.963898, 145.0], [81.033302, 77.0], [83.012398, 54.0], [93.033401, 94.0], [95.049103, 64.0], [96.9589, 353.0], [97.028198, 45.0], [99.007103, 44.0], [108.0205, 519.0], [115.002197, 134.0], [118.297401, 41.0], [119.049004, 93.0], [121.028397, 78.0], [123.0438, 176.0], [135.044296, 68.0], [147.043701, 53.0], [149.023407, 61.0], [149.059601, 41.0], [152.0103, 718.0], [153.018402, 50.0], [159.044006, 67.0], [161.060303, 50.0], [163.039307, 80.0], [165.054703, 64.0], [167.033905, 999.0], [171.044495, 56.0], [177.054504, 52.0], [189.054306, 60.0], [192.065201, 86.0], [193.069702, 59.0], [205.050095, 497.0], [215.034607, 92.0], [233.045197, 767.0], [309.030701, 52.0], [309.061493, 280.0], [321.065796, 82.0], [325.280304, 50.0], [353.015686, 50.0], [353.051208, 183.0], [353.088593, 768.0], [353.127991, 657.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 54.0835 Da; putative annotation: N/A; putative formula: C5H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:7823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336233", "EXTRACTSCAN": "14694", "SCANS": "14694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ukc-9700000000-24d3364d0acf307eeebe"}, "peaks": [[53.002602, 262.0], [59.966702, 179.0], [66.560898, 186.0], [66.995796, 140.0], [74.990601, 291.0], [75.962097, 163.0], [78.9589, 258.0], [83.014503, 140.0], [90.861298, 144.0], [91.9114, 225.0], [93.001404, 537.0], [95.0504, 273.0], [101.269699, 150.0], [122.030296, 143.0], [123.045197, 905.0], [151.039902, 999.0], [188.165604, 143.0], [218.186203, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 397.1236 Da; putative annotation: N/A; putative formula: C15H19N5O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336234", "EXTRACTSCAN": "14695", "SCANS": "14695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9402000000-804ecf4a2bb8c955e6c0"}, "peaks": [[54.0471, 75.0], [58.779598, 79.0], [59.013802, 996.0], [71.013901, 999.0], [72.993301, 968.0], [73.029297, 133.0], [78.959099, 171.0], [85.029999, 642.0], [89.024902, 112.0], [101.025299, 108.0], [103.004501, 126.0], [103.430496, 109.0], [113.025497, 682.0], [117.263199, 108.0], [158.330994, 83.0], [173.278305, 101.0], [186.771393, 93.0], [193.036301, 699.0], [215.3479, 114.0], [242.219498, 109.0], [396.114197, 837.0], [397.117401, 135.0], [506.0047, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 4.8853 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336235", "EXTRACTSCAN": "14696", "SCANS": "14696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-bbe83c6b98308528f797"}, "peaks": [[54.0233, 12.0], [59.210899, 13.0], [73.029404, 18.0], [77.727203, 11.0], [80.965202, 15.0], [96.196404, 12.0], [118.993103, 116.0], [138.285294, 13.0], [139.001404, 111.0], [162.925201, 24.0], [162.982605, 460.0], [162.992599, 11.0], [168.233994, 12.0], [202.078796, 999.0], [203.082397, 140.0], [206.915894, 14.0], [206.9729, 341.0], [206.989197, 40.0], [207.030304, 15.0], [207.076797, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ166_neg_1:scan:2662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336236", "EXTRACTSCAN": "14697", "SCANS": "14697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0900000000-c4b3b5a667af066eb1c5"}, "peaks": [[65.038696, 57.0], [67.017799, 21.0], [83.012299, 15.0], [96.959099, 61.0], [109.028503, 744.0], [109.037498, 10.0], [124.015701, 16.0], [135.007797, 70.0], [136.982498, 14.0], [137.023499, 410.0], [137.060501, 14.0], [137.0961, 36.0], [151.002899, 15.0], [153.018494, 32.0], [163.003006, 94.0], [178.998093, 185.0], [180.859406, 23.0], [180.989502, 109.0], [181.013702, 999.0], [181.052505, 108.0], [181.085907, 177.0], [181.123199, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 102.0315 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:1072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336237", "EXTRACTSCAN": "14698", "SCANS": "14698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-9320000000-48f480fb6fd150d6c522"}, "peaks": [[59.012402, 935.0], [61.374901, 197.0], [62.7789, 208.0], [70.865402, 203.0], [71.012604, 346.0], [71.300201, 361.0], [73.797897, 241.0], [76.237701, 230.0], [85.028099, 291.0], [85.6632, 205.0], [89.023003, 307.0], [96.778702, 230.0], [96.958801, 445.0], [101.022598, 360.0], [103.038803, 270.0], [107.508598, 203.0], [110.612297, 217.0], [112.700104, 247.0], [157.369904, 237.0], [254.354904, 225.0], [265.093201, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 203.0952 Da; putative annotation: N/A; putative formula: C5H13N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336238", "EXTRACTSCAN": "14699", "SCANS": "14699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w9r-6891000000-0b5334555763562d686f"}, "peaks": [[59.014198, 204.0], [71.016098, 210.0], [73.027, 28.0], [83.017998, 227.0], [85.036003, 184.0], [89.024399, 502.0], [101.023697, 217.0], [103.040802, 67.0], [113.020401, 212.0], [113.027702, 106.0], [131.032303, 190.0], [143.039307, 159.0], [149.037704, 243.0], [159.030899, 126.0], [161.047897, 506.0], [162.049896, 127.0], [221.103302, 791.0], [233.065796, 228.0], [251.122604, 999.0], [382.172913, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 276.0997 Da; putative annotation: N/A; putative formula: C15H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-2-E099_IR002__084:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336239", "EXTRACTSCAN": "14700", "SCANS": "14700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-9710000000-18f81fb9fb41cde52f62"}, "peaks": [[59.0121, 999.0], [71.012199, 464.0], [73.027802, 304.0], [85.027702, 86.0], [89.022797, 354.0], [90.620796, 55.0], [100.2575, 51.0], [101.022697, 567.0], [103.038399, 226.0], [119.0336, 67.0], [127.038002, 54.0], [151.309204, 55.0], [163.059998, 556.0], [167.188705, 73.0], [170.897293, 53.0], [197.005493, 59.0], [222.595703, 59.0], [226.974503, 65.0], [240.145706, 57.0], [247.082794, 61.0], [270.780609, 62.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:205060\"\" (delta mass: 162.0413 Da; putative annotation: N/A; putative formula: C2H7N6OP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.40.HWS1_neg:scan:2264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336240", "EXTRACTSCAN": "14701", "SCANS": "14701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0900000000-63717ca54f6da5c400c6"}, "peaks": [[93.034302, 154.0], [108.0214, 400.0], [111.045898, 134.0], [119.031898, 104.0], [123.044701, 113.0], [124.018997, 81.0], [125.023102, 114.0], [128.035294, 589.0], [152.009796, 199.0], [158.0177, 82.0], [164.070908, 78.0], [167.035004, 999.0], [168.007401, 290.0], [168.041107, 82.0], [192.103607, 92.0], [281.066711, 78.0], [281.247986, 99.0], [283.264587, 195.0], [313.05661, 113.0], [328.174194, 77.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 312.2293 Da; putative annotation: N/A; putative formula: C18H32O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336241", "EXTRACTSCAN": "14702", "SCANS": "14702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9866100000-d3c09ffcaa4500732baf"}, "peaks": [[57.033298, 47.0], [58.004601, 34.0], [59.012402, 184.0], [71.012497, 378.0], [72.991699, 99.0], [73.028099, 106.0], [75.725899, 21.0], [83.012299, 42.0], [85.028, 168.0], [87.007103, 63.0], [87.043701, 201.0], [89.023003, 116.0], [91.797699, 43.0], [91.803299, 44.0], [95.012299, 70.0], [97.027802, 35.0], [99.007401, 34.0], [101.016899, 33.0], [101.023003, 343.0], [101.059196, 81.0], [113.023003, 466.0], [119.033501, 26.0], [121.028297, 31.0], [125.023003, 71.0], [133.028305, 26.0], [135.044098, 119.0], [161.0233, 211.0], [161.044693, 33.0], [165.091202, 105.0], [179.034103, 45.0], [181.485992, 28.0], [197.044403, 38.0], [223.147903, 41.0], [223.169495, 686.0], [235.170105, 61.0], [251.1651, 57.0], [275.202087, 101.0], [293.2117, 158.0], [295.189392, 33.0], [300.287109, 21.0], [300.556396, 29.0], [311.127594, 27.0], [311.222412, 999.0], [314.894501, 25.0], [353.232086, 163.0], [384.729797, 21.0], [408.348206, 26.0], [408.742615, 30.0], [432.502014, 21.0], [473.275604, 286.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 348.2506 Da; putative annotation: N/A; putative formula: C22H38O-1P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B7_543:scan:2007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336242", "EXTRACTSCAN": "14703", "SCANS": "14703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-9403000000-fd265e19087084652d4a"}, "peaks": [[55.018101, 129.0], [59.013199, 497.0], [62.389, 119.0], [70.4403, 112.0], [71.013397, 658.0], [73.029198, 218.0], [79.9571, 149.0], [80.694801, 115.0], [82.948601, 111.0], [83.013397, 134.0], [85.028999, 408.0], [89.024101, 200.0], [96.959999, 565.0], [99.008499, 154.0], [99.872398, 117.0], [101.024399, 999.0], [113.024498, 416.0], [161.045593, 378.0], [292.301697, 141.0], [347.243286, 482.0], [388.058289, 142.0], [394.736786, 167.0], [397.225494, 739.0], [462.507385, 145.0], [509.293701, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 248.0693 Da; putative annotation: N/A; putative formula: C14H16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_53:scan:1403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336243", "EXTRACTSCAN": "14704", "SCANS": "14704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9610000000-556137420ff014b695fe"}, "peaks": [[54.584801, 235.0], [56.934799, 269.0], [57.034302, 508.0], [57.615101, 244.0], [59.0135, 999.0], [63.021801, 243.0], [71.049896, 257.0], [72.993301, 623.0], [73.029297, 274.0], [75.008904, 271.0], [79.9571, 243.0], [80.964897, 378.0], [83.050102, 268.0], [85.029297, 297.0], [87.008698, 395.0], [96.960197, 271.0], [101.0242, 305.0], [113.0242, 373.0], [115.039398, 271.0], [116.927902, 329.0], [121.427803, 280.0], [126.904999, 305.0], [137.061096, 335.0], [147.082001, 296.0], [151.077194, 278.0], [169.062698, 370.0], [175.026199, 351.0], [175.112793, 358.0], [178.2621, 397.0], [203.108597, 332.0], [229.123901, 360.0], [372.319092, 262.0], [430.825592, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 460.137 Da; putative annotation: N/A; putative formula: C23H24O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098373_n:scan:1116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336244", "EXTRACTSCAN": "14705", "SCANS": "14705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7916000000-6be8f98b74cde8a987b7"}, "peaks": [[54.159, 26.0], [59.012402, 255.0], [70.171204, 31.0], [71.012299, 209.0], [73.027901, 56.0], [85.028099, 39.0], [89.022903, 557.0], [90.026398, 45.0], [99.007301, 112.0], [101.022903, 269.0], [102.026703, 50.0], [108.263901, 35.0], [113.022903, 82.0], [119.683296, 35.0], [121.028099, 107.0], [123.0783, 37.0], [125.023102, 36.0], [131.033707, 137.0], [131.070099, 121.0], [149.044403, 348.0], [164.011398, 44.0], [179.034393, 49.0], [191.055496, 124.0], [192.058395, 73.0], [197.045898, 48.0], [223.097702, 118.0], [242.058105, 50.0], [249.011002, 38.0], [286.047394, 67.0], [301.071899, 999.0], [315.160187, 73.0], [401.934692, 38.0], [477.210114, 53.0], [607.159912, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3',5'-Di-.beta.-D-glucopyranosylphloretin (delta mass: 162.0533 Da; putative annotation: MANNOSE; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:4474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336245", "EXTRACTSCAN": "14706", "SCANS": "14706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ks-0010098200-d76cc3e77c538055e228"}, "peaks": [[218.717896, 77.0], [238.728104, 58.0], [241.996094, 64.0], [519.150024, 694.0], [549.160278, 687.0], [579.173096, 259.0], [621.182129, 194.0], [624.358887, 69.0], [639.192871, 999.0], [639.301208, 89.0], [651.188599, 129.0], [669.204712, 135.0], [736.150818, 175.0], [736.654419, 176.0], [741.223389, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 324.1052 Da; putative annotation: Lactulose - 30.0 eV; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336246", "EXTRACTSCAN": "14707", "SCANS": "14707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-1900000000-55b81dba110a6666fb59"}, "peaks": [[59.012501, 35.0], [71.012398, 36.0], [72.991699, 258.0], [88.9869, 20.0], [89.023102, 26.0], [99.007401, 15.0], [101.023102, 21.0], [109.028297, 33.0], [113.0233, 17.0], [123.0439, 51.0], [133.028107, 37.0], [134.036102, 16.0], [135.0439, 511.0], [136.047104, 18.0], [149.059799, 16.0], [151.039001, 50.0], [161.0233, 999.0], [162.026398, 36.0], [163.038895, 10.0], [175.039093, 18.0], [177.054901, 40.0], [178.026306, 16.0], [179.033997, 787.0], [180.037399, 24.0], [191.034195, 19.0], [193.049805, 14.0], [197.044693, 440.0], [198.048294, 13.0], [203.034195, 13.0], [219.029205, 65.0], [221.0448, 37.0], [255.065002, 15.0], [285.041107, 18.0], [341.065491, 200.0], [342.068298, 11.0], [359.076111, 85.0], [401.087799, 92.0], [485.13031, 17.0], [521.150879, 163.0], [522.151672, 16.0], [669.941101, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 260.0084 Da; putative annotation: N/A; putative formula: C12N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098408_n:scan:674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336247", "EXTRACTSCAN": "14708", "SCANS": "14708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3921000000-96a56a179d88776a22ec"}, "peaks": [[51.239498, 31.0], [58.0275, 28.0], [59.012199, 126.0], [62.4781, 33.0], [62.9533, 29.0], [71.012299, 105.0], [87.208397, 34.0], [89.023102, 209.0], [96.958702, 199.0], [100.330002, 37.0], [101.023201, 56.0], [113.023102, 56.0], [119.033997, 38.0], [131.070404, 73.0], [152.844803, 38.0], [153.054794, 76.0], [165.0186, 45.0], [173.044098, 75.0], [176.293106, 42.0], [179.034897, 104.0], [180.042206, 142.0], [191.055405, 999.0], [194.344696, 36.0], [195.065903, 261.0], [210.051895, 58.0], [225.076508, 60.0], [241.050003, 47.0], [256.074097, 99.0], [271.098511, 157.0], [289.072906, 46.0], [301.071808, 69.0], [353.089111, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 446.252 Da; putative annotation: N/A; putative formula: C25H39N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336248", "EXTRACTSCAN": "14709", "SCANS": "14709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9700060000-64d734eb8837ebe81a8c"}, "peaks": [[59.012501, 363.0], [67.552399, 125.0], [67.556503, 96.0], [71.012497, 496.0], [72.991501, 40.0], [73.028099, 57.0], [85.028, 122.0], [87.007698, 43.0], [89.023003, 603.0], [99.007301, 52.0], [101.023201, 494.0], [103.038399, 69.0], [104.735199, 34.0], [111.007103, 41.0], [113.023102, 223.0], [119.033798, 73.0], [125.023201, 95.0], [131.033707, 188.0], [149.044296, 224.0], [159.298203, 33.0], [160.846695, 29.0], [161.045105, 151.0], [167.032898, 33.0], [191.055298, 74.0], [221.177902, 34.0], [233.066101, 81.0], [319.789307, 35.0], [399.241302, 49.0], [417.248505, 123.0], [504.043396, 35.0], [522.258118, 55.0], [522.760986, 57.0], [549.29187, 999.0], [595.28717, 240.0], [595.789917, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 638.3685 Da; putative annotation: N/A; putative formula: C28H50N10O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.425000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336249", "EXTRACTSCAN": "14710", "SCANS": "14710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9800100780-a0b69329d6d5cec80a30"}, "peaks": [[58.0518, 77.0], [59.012402, 129.0], [62.879299, 76.0], [69.905296, 67.0], [71.012604, 366.0], [85.028297, 145.0], [89.023102, 255.0], [101.023201, 312.0], [113.023399, 241.0], [119.034103, 139.0], [161.044907, 260.0], [174.9552, 129.0], [412.363586, 78.0], [463.688995, 80.0], [771.422729, 900.0], [817.426086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 470.3249 Da; putative annotation: N/A; putative formula: C27H50O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336250", "EXTRACTSCAN": "14711", "SCANS": "14711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uys-5930002000-0a7b02ee55fe4e024494"}, "peaks": [[59.012501, 318.0], [71.008797, 28.0], [71.012497, 463.0], [71.618202, 21.0], [72.991798, 24.0], [74.911797, 22.0], [85.028297, 105.0], [87.007301, 22.0], [89.023102, 907.0], [89.067802, 20.0], [89.842796, 17.0], [96.998596, 42.0], [101.022903, 62.0], [101.059601, 999.0], [113.0233, 447.0], [118.369904, 18.0], [119.033501, 25.0], [121.446899, 19.0], [125.436501, 18.0], [131.033905, 544.0], [143.069397, 29.0], [149.044495, 997.0], [191.055496, 263.0], [202.554001, 17.0], [207.008499, 19.0], [218.531204, 24.0], [233.066299, 493.0], [233.1026, 49.0], [253.217194, 404.0], [263.077515, 68.0], [275.113892, 81.0], [317.122986, 31.0], [365.146301, 54.0], [393.000488, 22.0], [535.312378, 40.0], [619.370789, 965.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 706.2198 Da; putative annotation: N/A; putative formula: C36H38N2O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336251", "EXTRACTSCAN": "14712", "SCANS": "14712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pt-2900000000-966332c4f53b781c3af7"}, "peaks": [[71.012901, 343.0], [73.028503, 146.0], [89.0233, 523.0], [101.023499, 262.0], [113.023399, 543.0], [120.811996, 115.0], [128.034698, 139.0], [131.033997, 800.0], [149.044998, 999.0], [149.160004, 123.0], [157.5625, 123.0], [179.053207, 144.0], [225.090897, 148.0], [263.077698, 171.0], [335.102814, 195.0], [395.116211, 158.0], [467.1474, 130.0], [527.163818, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 159.9773 Da; putative annotation: N/A; putative formula: C12O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336252", "EXTRACTSCAN": "14713", "SCANS": "14713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-4913000000-e47accc5211046661914"}, "peaks": [[59.012798, 233.0], [71.012703, 182.0], [75.007698, 33.0], [78.958, 110.0], [85.028603, 31.0], [87.007797, 31.0], [89.016899, 18.0], [89.0233, 629.0], [96.968498, 23.0], [101.023598, 105.0], [112.039597, 28.0], [113.0233, 110.0], [113.042603, 21.0], [119.033798, 93.0], [125.022903, 22.0], [128.034302, 47.0], [128.958298, 111.0], [129.037796, 21.0], [130.956696, 37.0], [130.982498, 25.0], [131.0345, 135.0], [131.044998, 29.0], [134.9151, 17.0], [142.049896, 35.0], [143.033905, 27.0], [143.054504, 20.0], [149.044693, 142.0], [155.054092, 17.0], [156.998596, 28.0], [157.0112, 17.0], [158.977905, 217.0], [158.994705, 29.0], [161.044601, 251.0], [173.065002, 18.0], [174.955505, 28.0], [179.055298, 764.0], [179.0737, 22.0], [180.9216, 34.0], [191.074707, 20.0], [206.954407, 25.0], [220.995804, 27.0], [236.991592, 17.0], [237.061401, 54.0], [239.006104, 43.0], [251.077301, 52.0], [292.915192, 24.0], [293.087189, 260.0], [310.918915, 21.0], [311.029205, 65.0], [311.098206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 86.0004 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:3777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336253", "EXTRACTSCAN": "14714", "SCANS": "14714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rb-9530000000-b2e5a71d7678570fa2e7"}, "peaks": [[59.012901, 612.0], [60.180099, 165.0], [66.790604, 127.0], [71.012802, 363.0], [76.332497, 137.0], [85.028603, 300.0], [87.007599, 329.0], [89.023697, 313.0], [90.724602, 133.0], [101.023804, 156.0], [101.714996, 151.0], [112.810898, 159.0], [126.025902, 132.0], [129.018402, 161.0], [144.987, 128.0], [159.0289, 153.0], [163.061096, 349.0], [191.388596, 135.0], [249.099396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 535.4925 Da; putative annotation: N/A; putative formula: C30H61N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.549000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC88:scan:4225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336254", "EXTRACTSCAN": "14715", "SCANS": "14715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9410000200-50dec8aeb045bb57308f"}, "peaks": [[59.012199, 989.0], [59.212898, 115.0], [61.9865, 142.0], [68.994301, 158.0], [71.012199, 615.0], [89.022903, 999.0], [91.907402, 735.0], [99.034103, 136.0], [101.022797, 596.0], [112.984001, 651.0], [119.034103, 166.0], [142.590897, 161.0], [157.923996, 147.0], [176.839493, 132.0], [214.263107, 147.0], [225.221298, 149.0], [236.532196, 167.0], [266.5961, 162.0], [339.735992, 173.0], [534.491577, 257.0], [577.374023, 161.0], [714.550781, 945.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347719-02_C32H46O10_1H-Benz[e]indene-6,7-diacetic acid, 3-[(3E)-5-(acetyloxy)-1-hydroxy-1,5-dimethyl-2-oxo-3-hexen-1-yl]-2,3,3a,4,5,5a,6,9,9a,9b-decahydro-2-hydroxy-alpha~7~,alpha~7~,3a,5a,9b-pentamethyl-5-oxo- (delta mass: 920.9936 Da; putative annotation: N/A; putative formula: C63H124N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1510.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_GA6_01_8203:scan:452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336255", "EXTRACTSCAN": "14716", "SCANS": "14716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0701190000-c0cad0ee7a32e7417785"}, "peaks": [[111.085701, 12.0], [120.057297, 24.0], [135.081604, 999.0], [136.054993, 22.0], [136.086395, 40.0], [137.060593, 27.0], [138.068604, 24.0], [147.116806, 18.0], [151.112, 16.0], [153.091095, 46.0], [155.106003, 29.0], [177.091507, 24.0], [177.126602, 24.0], [179.071594, 47.0], [191.110992, 15.0], [193.122101, 16.0], [213.117203, 17.0], [219.100906, 12.0], [243.175705, 14.0], [245.121307, 16.0], [285.223389, 22.0], [286.223389, 18.0], [287.197601, 46.0], [327.157593, 15.0], [331.191711, 212.0], [332.190491, 33.0], [391.209198, 34.0], [397.197998, 11.0], [398.204803, 12.0], [421.278198, 43.0], [423.297791, 11.0], [439.282501, 15.0], [441.31369, 16.0], [449.270599, 15.0], [467.279297, 46.0], [485.285889, 69.0], [486.298096, 25.0], [509.285889, 38.0], [510.294586, 11.0], [527.310486, 54.0], [543.299011, 98.0], [544.300598, 57.0], [545.312988, 88.0], [571.280701, 11.0], [587.28363, 102.0], [588.293701, 54.0], [589.302673, 852.0], [590.230225, 16.0], [590.305176, 199.0], [591.306885, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 215.9884 Da; putative annotation: N/A; putative formula: C11H4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336256", "EXTRACTSCAN": "14717", "SCANS": "14717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8900000000-917146e60f12a4e59663"}, "peaks": [[57.0345, 67.0], [59.013901, 381.0], [61.9883, 157.0], [71.014, 962.0], [72.992897, 73.0], [73.029503, 220.0], [79.122902, 51.0], [83.013901, 146.0], [85.029701, 285.0], [87.008698, 58.0], [89.024696, 342.0], [95.014099, 121.0], [97.029404, 278.0], [101.024597, 544.0], [113.024399, 861.0], [119.034897, 165.0], [143.035202, 191.0], [161.045593, 999.0], [171.631104, 54.0], [179.050507, 372.0], [220.351898, 55.0], [281.609009, 50.0], [304.826385, 69.0], [310.305603, 52.0], [313.546509, 53.0], [377.035706, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 222.0189 Da; putative annotation: N/A; putative formula: C9H7N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336257", "EXTRACTSCAN": "14718", "SCANS": "14718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-9720000000-a0521af76b18ffd28c8b"}, "peaks": [[54.9529, 176.0], [59.013802, 999.0], [71.014, 863.0], [73.029602, 401.0], [85.0299, 262.0], [85.349197, 207.0], [89.024498, 514.0], [97.0298, 263.0], [99.785599, 172.0], [101.024498, 847.0], [105.997299, 203.0], [113.024498, 646.0], [133.597794, 206.0], [145.814499, 191.0], [161.046005, 711.0], [179.050903, 385.0], [217.881699, 188.0], [218.8638, 209.0], [221.046005, 337.0], [270.563812, 191.0], [304.817902, 214.0], [339.444092, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2042_neg:scan:5077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336258", "EXTRACTSCAN": "14719", "SCANS": "14719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0910000000-5bdcbc292213227d3e46"}, "peaks": [[126.100502, 18.0], [130.087204, 134.0], [134.006897, 21.0], [142.066101, 999.0], [142.123505, 23.0], [152.107803, 14.0], [169.053207, 31.0], [170.061005, 871.0], [170.090195, 31.0], [170.1185, 57.0], [170.126205, 11.0], [186.056107, 11.0], [213.963699, 71.0], [214.050995, 75.0], [214.061996, 20.0], [214.079193, 14.0], [214.107101, 90.0], [214.116699, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 362.0642 Da; putative annotation: N/A; putative formula: C20H15N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:1117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336259", "EXTRACTSCAN": "14720", "SCANS": "14720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-4900100000-33f89e0cb5918bb63862"}, "peaks": [[59.012901, 574.0], [60.016701, 48.0], [71.013199, 725.0], [72.016502, 87.0], [73.028702, 141.0], [83.012901, 73.0], [85.028999, 163.0], [87.008202, 47.0], [89.023598, 636.0], [90.027, 77.0], [97.028503, 49.0], [99.008797, 62.0], [101.024498, 448.0], [102.027802, 78.0], [111.008598, 44.0], [113.024696, 212.0], [119.035004, 44.0], [121.029503, 71.0], [123.008598, 64.0], [124.016098, 213.0], [125.024399, 649.0], [131.035294, 277.0], [132.038193, 72.0], [137.023499, 73.0], [139.004395, 43.0], [149.045105, 207.0], [149.995407, 452.0], [150.049301, 62.0], [151.003998, 41.0], [153.020004, 76.0], [153.056107, 76.0], [154.026794, 60.0], [161.044693, 119.0], [168.0065, 999.0], [169.014999, 87.0], [169.050507, 66.0], [182.021103, 62.0], [183.029205, 47.0], [191.056107, 80.0], [197.0448, 194.0], [313.055115, 40.0], [331.066895, 60.0], [331.175812, 50.0], [332.178711, 72.0], [333.184692, 49.0], [341.088104, 143.0], [463.220886, 46.0], [464.223602, 370.0], [465.230713, 498.0], [511.11261, 541.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 296.1048 Da; putative annotation: N/A; putative formula: C18H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D5_Tomato_170406203147:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336260", "EXTRACTSCAN": "14721", "SCANS": "14721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9361080000-a04e3215370a8cccbdf4"}, "peaks": [[54.709202, 13.0], [57.033901, 23.0], [58.035599, 15.0], [59.010601, 17.0], [59.013302, 281.0], [60.2061, 12.0], [63.3535, 14.0], [64.465202, 15.0], [66.507698, 16.0], [71.009598, 20.0], [71.0131, 345.0], [73.028603, 27.0], [85.028801, 38.0], [89.024399, 129.0], [97.029404, 39.0], [99.0093, 15.0], [101.0243, 123.0], [112.985901, 26.0], [113.024597, 32.0], [115.040001, 107.0], [124.359901, 17.0], [157.0513, 63.0], [199.077606, 70.0], [211.077103, 301.0], [212.084396, 61.0], [213.092896, 35.0], [241.087494, 164.0], [244.076401, 24.0], [251.107895, 19.0], [271.098389, 159.0], [294.097412, 17.0], [327.124603, 134.0], [345.132507, 77.0], [407.688812, 16.0], [507.189911, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 174.0296 Da; putative annotation: N/A; putative formula: C6H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100787_neg:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336261", "EXTRACTSCAN": "14722", "SCANS": "14722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-42dd8ecaf2413a7ed635"}, "peaks": [[83.049896, 34.0], [87.238403, 19.0], [91.514999, 21.0], [93.034103, 203.0], [97.105103, 20.0], [106.041901, 25.0], [107.049896, 306.0], [107.470001, 23.0], [108.021202, 41.0], [109.0298, 22.0], [114.745499, 17.0], [120.716698, 20.0], [121.029297, 257.0], [139.008606, 19.0], [151.039902, 208.0], [173.006302, 30.0], [173.009003, 13.0], [173.021698, 999.0], [173.061203, 22.0], [191.032593, 134.0], [325.070496, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 343.1398 Da; putative annotation: N/A; putative formula: C12H26NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098387_n:scan:116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336262", "EXTRACTSCAN": "14723", "SCANS": "14723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5924000000-3e92c7e1376a71cc2e82"}, "peaks": [[51.451801, 20.0], [54.447102, 19.0], [59.012501, 136.0], [61.986801, 19.0], [71.012398, 157.0], [73.028, 166.0], [76.084602, 21.0], [83.0121, 51.0], [87.007301, 21.0], [89.022903, 327.0], [92.926498, 83.0], [94.923698, 47.0], [95.012398, 30.0], [96.958504, 26.0], [97.027901, 84.0], [98.716003, 22.0], [101.023003, 395.0], [113.023102, 116.0], [116.016403, 25.0], [119.033501, 165.0], [131.033905, 50.0], [140.823807, 22.0], [142.650894, 25.0], [143.033707, 127.0], [161.044296, 678.0], [179.054901, 494.0], [180.078903, 33.0], [220.838699, 27.0], [221.066299, 349.0], [263.077301, 100.0], [281.087311, 47.0], [313.678009, 28.0], [341.109985, 54.0], [377.085388, 999.0], [397.90921, 26.0], [438.304413, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Esculetin (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336263", "EXTRACTSCAN": "14724", "SCANS": "14724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1900000000-e2cd1396cd4cfbd88bdb"}, "peaks": [[50.973301, 21.0], [51.127499, 17.0], [52.518002, 18.0], [59.0126, 30.0], [61.4729, 20.0], [63.3493, 19.0], [63.7789, 19.0], [65.478302, 22.0], [69.380898, 21.0], [71.463699, 27.0], [75.153702, 25.0], [75.170601, 26.0], [81.033096, 32.0], [87.007103, 27.0], [87.1651, 23.0], [89.0383, 103.0], [93.033401, 35.0], [93.151703, 21.0], [97.3349, 23.0], [99.212402, 23.0], [101.022797, 29.0], [105.033096, 188.0], [109.028099, 32.0], [109.468697, 20.0], [116.335999, 20.0], [121.791496, 21.0], [126.587898, 27.0], [133.028305, 402.0], [147.007294, 120.0], [149.023193, 752.0], [152.614899, 24.0], [174.917099, 42.0], [177.018204, 999.0], [178.022507, 26.0], [181.343002, 24.0], [184.004593, 24.0], [192.927902, 102.0], [221.008804, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 332.16 Da; putative annotation: N/A; putative formula: C23H24S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_RC11_01_3169:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336264", "EXTRACTSCAN": "14725", "SCANS": "14725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009000000-3aa9592b2fceb09b7fa2"}, "peaks": [[137.059601, 36.0], [165.055496, 27.0], [173.107193, 12.0], [331.155914, 999.0], [332.1586, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 378.1195 Da; putative annotation: N/A; putative formula: C14H23N2O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "598.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336265", "EXTRACTSCAN": "14726", "SCANS": "14726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2920100000-c8b5c909c10faa6191dc"}, "peaks": [[55.0177, 20.0], [58.005001, 12.0], [58.028801, 60.0], [59.012798, 276.0], [71.012901, 52.0], [83.012703, 60.0], [84.044502, 11.0], [86.023598, 48.0], [89.023499, 124.0], [94.028801, 16.0], [97.028297, 22.0], [98.023499, 40.0], [98.059799, 17.0], [99.0075, 38.0], [100.0317, 17.0], [100.039398, 632.0], [100.046997, 17.0], [101.023399, 279.0], [112.039299, 81.0], [119.033897, 437.0], [124.028702, 21.0], [124.039299, 889.0], [125.023399, 99.0], [126.054802, 12.0], [127.038902, 19.0], [128.034302, 97.0], [136.039398, 35.0], [138.054703, 23.0], [140.034607, 43.0], [142.050003, 240.0], [154.049698, 67.0], [160.060593, 42.0], [166.050095, 242.0], [174.076294, 72.0], [184.060898, 165.0], [200.055801, 16.0], [202.071503, 999.0], [220.0811, 21.0], [224.532593, 13.0], [276.108795, 93.0], [304.103699, 112.0], [327.1203, 13.0], [341.135193, 37.0], [345.128906, 15.0], [359.145905, 106.0], [405.151093, 463.0], [530.196716, 53.0], [548.209595, 68.0], [562.226807, 68.0], [598.2005, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 324.1079 Da; putative annotation: N/A; putative formula: C14H20N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_20_Top10_posneg_neg:scan:2929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336266", "EXTRACTSCAN": "14727", "SCANS": "14727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9280002000-9fcb0ddb6176c7728f26"}, "peaks": [[58.029099, 75.0], [58.029301, 120.0], [58.029499, 136.0], [58.0298, 94.0], [71.013, 57.0], [71.013298, 112.0], [71.013603, 167.0], [71.013901, 153.0], [71.014198, 93.0], [83.013901, 60.0], [85.029099, 55.0], [85.029503, 87.0], [85.0299, 89.0], [85.030197, 56.0], [87.007896, 121.0], [87.008202, 320.0], [87.008598, 538.0], [87.009003, 674.0], [87.009399, 504.0], [87.009804, 284.0], [87.010201, 79.0], [98.061203, 55.0], [100.040298, 56.0], [100.040802, 62.0], [113.023804, 57.0], [113.024399, 92.0], [113.024902, 94.0], [113.025497, 60.0], [119.034897, 70.0], [119.0355, 73.0], [126.055298, 50.0], [126.055901, 79.0], [126.056602, 81.0], [126.057297, 53.0], [140.035706, 63.0], [170.045807, 65.0], [170.046799, 65.0], [290.082001, 143.0], [290.08429, 438.0], [290.086609, 758.0], [290.088989, 999.0], [290.091309, 792.0], [290.093689, 467.0], [290.096008, 162.0], [632.189575, 81.0], [632.197083, 158.0], [632.20459, 234.0], [632.212219, 217.0], [632.219727, 135.0], [632.227295, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 59.0265 Da; putative annotation: N/A; putative formula: C2H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336267", "EXTRACTSCAN": "14728", "SCANS": "14728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-3900000000-688131d42ff2a798253d"}, "peaks": [[94.9347, 999.0], [107.047302, 140.0], [109.028503, 106.0], [110.034302, 533.0], [123.046204, 338.0], [125.058403, 871.0], [151.037796, 354.0], [169.051193, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 456.0912 Da; putative annotation: N/A; putative formula: C20H24O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:28_st2a_1h:scan:3836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336268", "EXTRACTSCAN": "14729", "SCANS": "14729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1960000000-46291199d600ca8cd1c0"}, "peaks": [[71.012703, 205.0], [93.033401, 31.0], [115.002602, 67.0], [121.028603, 273.0], [132.020599, 13.0], [135.044006, 11.0], [147.044205, 41.0], [149.0233, 573.0], [163.039307, 12.0], [164.046906, 449.0], [179.070694, 38.0], [193.013199, 24.0], [208.037292, 67.0], [223.060501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 226.1202 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336269", "EXTRACTSCAN": "14730", "SCANS": "14730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kk-9813200000-68bd0352a7657cd54cc0"}, "peaks": [[53.473701, 42.0], [59.012798, 103.0], [63.2672, 43.0], [63.594601, 43.0], [71.012802, 163.0], [79.270798, 47.0], [83.012703, 80.0], [87.007797, 154.0], [89.0233, 146.0], [92.542397, 42.0], [99.043999, 999.0], [101.023499, 134.0], [107.340797, 42.0], [113.0233, 226.0], [115.075401, 576.0], [118.631599, 56.0], [129.091202, 179.0], [143.033798, 72.0], [153.464203, 41.0], [161.044601, 173.0], [169.371201, 49.0], [178.627106, 52.0], [179.055298, 76.0], [183.827194, 54.0], [200.189499, 55.0], [217.108093, 60.0], [220.109497, 44.0], [221.107498, 56.0], [303.502899, 60.0], [305.213287, 50.0], [323.09729, 185.0], [341.107605, 250.0], [347.95929, 47.0], [357.191193, 56.0], [368.947815, 48.0], [378.659393, 47.0], [398.563385, 51.0], [423.152191, 52.0], [439.180298, 530.0], [503.249908, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 510.2827 Da; putative annotation: N/A; putative formula: C27H42O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336270", "EXTRACTSCAN": "14731", "SCANS": "14731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-7913001000-99936de3b8568ef863c3"}, "peaks": [[57.451302, 112.0], [59.012699, 759.0], [61.6745, 133.0], [71.012703, 361.0], [73.028397, 241.0], [83.012802, 132.0], [89.0233, 406.0], [95.606003, 146.0], [101.023201, 999.0], [103.039001, 176.0], [104.974503, 132.0], [113.023499, 331.0], [119.033798, 268.0], [143.033905, 233.0], [148.409805, 143.0], [161.044601, 275.0], [163.059998, 302.0], [247.082306, 161.0], [299.201294, 166.0], [303.500397, 485.0], [306.103699, 146.0], [312.425507, 143.0], [312.87619, 142.0], [324.896606, 147.0], [365.829987, 132.0], [471.061188, 161.0], [613.318787, 176.0], [643.331726, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 79.9563 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336271", "EXTRACTSCAN": "14732", "SCANS": "14732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-ca3158c9bb13b7dd2722"}, "peaks": [[61.988899, 79.0], [116.038101, 11.0], [130.053802, 63.0], [131.061905, 999.0], [211.018204, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 239.0723 Da; putative annotation: N/A; putative formula: C12H10N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:1389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336272", "EXTRACTSCAN": "14733", "SCANS": "14733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9700400000-eced637426756aeed52f"}, "peaks": [[52.521301, 14.0], [57.034401, 21.0], [59.013699, 211.0], [67.095497, 14.0], [69.833603, 15.0], [70.294502, 13.0], [71.014, 304.0], [72.993103, 521.0], [73.029404, 40.0], [75.008797, 210.0], [76.466904, 16.0], [85.029503, 154.0], [85.273201, 17.0], [86.720398, 16.0], [87.008797, 178.0], [89.024597, 110.0], [95.013802, 17.0], [99.009003, 150.0], [99.926399, 18.0], [101.024498, 34.0], [103.003601, 26.0], [103.920403, 20.0], [112.985703, 36.0], [113.024498, 355.0], [114.028297, 20.0], [117.019203, 28.0], [128.011597, 124.0], [129.019302, 28.0], [131.035294, 24.0], [146.961502, 69.0], [152.996796, 19.0], [157.014099, 26.0], [163.0233, 17.0], [174.956696, 197.0], [175.025101, 30.0], [187.007095, 208.0], [191.020599, 19.0], [193.035706, 343.0], [194.039597, 15.0], [199.619293, 15.0], [244.781204, 16.0], [249.008301, 27.0], [274.984009, 17.0], [295.014801, 77.0], [330.232605, 16.0], [399.086792, 104.0], [432.108002, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 460.3433 Da; putative annotation: N/A; putative formula: C24H49N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-03:scan:1959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336273", "EXTRACTSCAN": "14734", "SCANS": "14734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h93-9500000000-e8edc97d5cd7e0097805"}, "peaks": [[51.6264, 71.0], [59.013302, 527.0], [66.404999, 77.0], [71.013496, 662.0], [71.577599, 69.0], [72.684601, 79.0], [72.992401, 69.0], [73.029198, 549.0], [74.0923, 71.0], [74.866096, 66.0], [76.223701, 71.0], [76.579002, 64.0], [77.5653, 65.0], [81.284897, 80.0], [83.013603, 135.0], [85.029099, 187.0], [86.183403, 102.0], [89.0243, 342.0], [91.040001, 999.0], [91.912201, 155.0], [97.029701, 140.0], [101.024498, 824.0], [110.619904, 69.0], [112.701599, 90.0], [112.985603, 222.0], [113.024597, 337.0], [125.024696, 483.0], [137.291199, 88.0], [139.113098, 78.0], [149.790207, 75.0], [159.519699, 85.0], [161.045898, 375.0], [164.929199, 119.0], [209.119293, 82.0], [237.915894, 94.0], [239.442993, 85.0], [335.385803, 82.0], [614.697083, 117.0], [624.992981, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 176.0833 Da; putative annotation: N/A; putative formula: C11H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336274", "EXTRACTSCAN": "14735", "SCANS": "14735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1924000000-bcef6a9e4b9cf04bac65"}, "peaks": [[59.0131, 63.0], [65.002602, 39.0], [68.997704, 37.0], [81.034203, 40.0], [83.013496, 236.0], [93.034401, 65.0], [95.013603, 42.0], [107.013702, 37.0], [108.021698, 35.0], [109.029503, 102.0], [117.034599, 116.0], [123.044998, 42.0], [124.016296, 26.0], [125.024399, 78.0], [135.045197, 114.0], [136.016205, 25.0], [137.024506, 45.0], [138.032104, 43.0], [139.040207, 26.0], [149.0242, 32.0], [151.003693, 144.0], [151.039597, 25.0], [152.011307, 29.0], [153.019302, 825.0], [161.024597, 153.0], [165.019196, 67.0], [166.0271, 123.0], [167.035095, 65.0], [173.060593, 136.0], [177.018799, 40.0], [178.998703, 28.0], [179.034897, 74.0], [180.042694, 97.0], [181.0504, 38.0], [189.055603, 27.0], [192.006104, 60.0], [193.014206, 106.0], [205.014206, 150.0], [223.060898, 107.0], [257.081299, 29.0], [271.09729, 36.0], [281.081604, 31.0], [283.060913, 40.0], [285.113495, 60.0], [296.068787, 60.0], [297.074493, 24.0], [299.092407, 208.0], [311.092407, 172.0], [329.067108, 107.0], [329.102814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 208.044 Da; putative annotation: N/A; putative formula: C14H9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0066_MX746106_negBA_2-002:scan:1039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336275", "EXTRACTSCAN": "14736", "SCANS": "14736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0203139500-e7e07c382c80aeb70563"}, "peaks": [[97.025299, 28.0], [113.021202, 60.0], [161.041306, 243.0], [179.052002, 66.0], [323.084503, 127.0], [341.099396, 294.0], [425.120697, 116.0], [443.120697, 45.0], [443.149597, 59.0], [503.152802, 277.0], [545.156921, 82.0], [587.172485, 51.0], [665.201111, 999.0], [665.234009, 73.0], [666.221008, 36.0], [711.135925, 188.0], [711.184387, 283.0], [711.241577, 85.0], [711.264099, 94.0], [711.337097, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 182.0934 Da; putative annotation: N/A; putative formula: C10H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336276", "EXTRACTSCAN": "14737", "SCANS": "14737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r2-3931000000-33accf4b697bf7cc88dd"}, "peaks": [[54.098701, 81.0], [58.904999, 77.0], [65.961197, 75.0], [81.755402, 75.0], [82.547302, 70.0], [83.049698, 219.0], [83.3778, 88.0], [85.256203, 91.0], [87.587898, 72.0], [89.023903, 84.0], [91.912102, 115.0], [91.914597, 130.0], [93.427902, 78.0], [95.776398, 79.0], [103.773697, 81.0], [112.985497, 176.0], [113.0242, 101.0], [114.3302, 78.0], [121.029503, 229.0], [122.604103, 78.0], [125.133598, 82.0], [125.872002, 91.0], [137.097107, 241.0], [141.177795, 81.0], [143.6073, 102.0], [155.107407, 448.0], [160.344894, 88.0], [167.0177, 82.0], [169.123398, 130.0], [174.955902, 97.0], [180.074402, 88.0], [189.0923, 144.0], [199.097504, 999.0], [200.100906, 182.0], [205.087006, 344.0], [206.0905, 115.0], [223.096802, 102.0], [229.703293, 84.0], [236.327606, 89.0], [241.108093, 131.0], [242.110504, 102.0], [244.567993, 88.0], [266.067108, 101.0], [280.636108, 111.0], [311.129211, 447.0], [312.131714, 121.0], [335.268707, 84.0], [356.309906, 88.0], [462.270386, 97.0], [571.609314, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 322.1218 Da; putative annotation: N/A; putative formula: C21H14N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_B1:scan:692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336277", "EXTRACTSCAN": "14738", "SCANS": "14738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9650000000-775af9d6a586cba4a4a6"}, "peaks": [[59.0131, 927.0], [59.281502, 231.0], [71.013298, 569.0], [89.0242, 999.0], [101.024101, 344.0], [119.035301, 339.0], [143.035797, 278.0], [166.003693, 223.0], [179.056396, 677.0], [212.242004, 243.0], [249.630997, 241.0], [256.0755, 250.0], [271.099213, 866.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 346.1992 Da; putative annotation: N/A; putative formula: C17H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:11368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336278", "EXTRACTSCAN": "14739", "SCANS": "14739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-8977100000-195930f7aa28c2877e54"}, "peaks": [[50.0564, 53.0], [50.490898, 60.0], [54.911301, 58.0], [56.153, 53.0], [59.013199, 123.0], [59.582901, 55.0], [63.809898, 67.0], [65.529503, 59.0], [68.724297, 59.0], [71.013496, 329.0], [73.029198, 99.0], [85.029297, 132.0], [89.0242, 161.0], [91.291496, 64.0], [91.914101, 108.0], [94.0438, 65.0], [100.457001, 60.0], [101.024399, 418.0], [107.338997, 60.0], [109.3368, 82.0], [112.985802, 79.0], [113.024498, 159.0], [131.035004, 267.0], [143.035294, 74.0], [155.707901, 75.0], [161.045593, 169.0], [169.014801, 100.0], [183.079605, 71.0], [190.584503, 66.0], [206.1203, 69.0], [215.859695, 63.0], [279.122101, 67.0], [287.2229, 999.0], [288.226501, 158.0], [297.908691, 98.0], [301.237793, 235.0], [311.223114, 345.0], [317.196991, 524.0], [323.224396, 99.0], [369.362213, 71.0], [375.032501, 86.0], [450.241608, 105.0], [467.015106, 71.0], [491.987915, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 67.8834 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E6:scan:64", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336279", "EXTRACTSCAN": "14740", "SCANS": "14740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072a-8930000000-80370eea5c3d615e4c62"}, "peaks": [[59.0131, 468.0], [69.034203, 51.0], [71.013199, 668.0], [71.016701, 51.0], [72.992599, 89.0], [73.029099, 71.0], [75.0084, 119.0], [78.958801, 98.0], [83.013397, 54.0], [83.050003, 70.0], [84.990196, 379.0], [85.029404, 120.0], [87.008698, 158.0], [89.024101, 248.0], [89.925301, 106.0], [90.933403, 191.0], [96.969299, 766.0], [97.029503, 50.0], [97.066002, 58.0], [99.044701, 57.0], [101.024101, 394.0], [105.019203, 83.0], [106.928299, 336.0], [111.0084, 53.0], [113.024803, 183.0], [114.970299, 63.0], [116.949799, 121.0], [119.034798, 217.0], [122.976303, 130.0], [123.045601, 77.0], [127.001198, 716.0], [127.009598, 59.0], [128.035507, 80.0], [129.019302, 57.0], [130.9655, 142.0], [131.035202, 96.0], [135.030304, 116.0], [139.001007, 359.0], [143.034897, 55.0], [149.045898, 87.0], [158.960693, 74.0], [160.9384, 194.0], [165.041, 54.0], [179.055801, 338.0], [185.082001, 49.0], [209.069107, 57.0], [211.082504, 999.0], [211.101395, 58.0], [247.048004, 168.0], [247.084, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 307.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S072:scan:8733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336280", "EXTRACTSCAN": "14741", "SCANS": "14741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0901300000-2d57932209be60e774a5"}, "peaks": [[134.058701, 117.0], [138.032593, 106.0], [150.047302, 25.0], [150.0578, 74.0], [178.052399, 999.0], [181.037994, 272.0], [230.056702, 123.0], [301.086487, 35.0], [301.144104, 70.0], [304.074799, 106.0], [309.085297, 71.0], [480.132812, 133.0], [480.166992, 132.0], [481.058899, 44.0], [481.127014, 44.0], [481.147186, 89.0], [483.18689, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 162.0491 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_57:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336281", "EXTRACTSCAN": "14742", "SCANS": "14742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0529253400-fc42a9fb8520d943ee6d"}, "peaks": [[101.022499, 436.0], [119.0354, 318.0], [161.046906, 684.0], [161.046906, 787.0], [161.048904, 469.0], [163.051407, 373.0], [179.0578, 361.0], [179.061996, 394.0], [281.082886, 368.0], [281.085602, 361.0], [281.090912, 509.0], [281.093597, 323.0], [341.105408, 373.0], [341.105408, 403.0], [341.105408, 999.0], [341.108307, 568.0], [341.114197, 377.0], [341.114197, 547.0], [341.114197, 563.0], [341.117096, 472.0], [342.106903, 332.0], [342.112701, 385.0], [342.118591, 382.0], [383.115204, 406.0], [384.114197, 556.0], [425.116302, 419.0], [425.13269, 464.0], [443.122803, 385.0], [443.142914, 361.0], [503.15799, 505.0], [503.161499, 481.0], [503.172211, 778.0], [504.160004, 389.0], [545.146179, 340.0], [545.175903, 344.0], [545.175903, 403.0], [587.175415, 327.0], [605.197021, 356.0], [605.197021, 361.0], [605.200928, 368.0], [605.200928, 382.0], [665.200684, 502.0], [665.208923, 382.0], [707.229187, 502.0], [707.233398, 394.0], [707.233398, 464.0], [708.222595, 551.0], [708.226807, 398.0], [708.235291, 415.0], [767.227173, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 223.1088 Da; putative annotation: N/A; putative formula: C7H18N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336282", "EXTRACTSCAN": "14743", "SCANS": "14743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-8900000000-5b819d2ea3d7a564838c"}, "peaks": [[43.018299, 20.0], [44.996498, 79.0], [59.012199, 271.0], [60.016102, 41.0], [69.032799, 12.0], [71.011902, 325.0], [72.014999, 74.0], [73.027496, 463.0], [74.031303, 92.0], [81.032303, 43.0], [82.036102, 20.0], [83.012802, 66.0], [84.014503, 30.0], [85.027496, 18.0], [87.005997, 32.0], [89.023201, 853.0], [90.025902, 161.0], [95.0121, 11.0], [97.028198, 326.0], [98.030296, 161.0], [99.044502, 13.0], [101.023598, 999.0], [102.0261, 324.0], [107.0317, 10.0], [113.023598, 170.0], [114.025398, 78.0], [115.037598, 84.0], [116.042099, 44.0], [119.032997, 184.0], [120.036301, 71.0], [125.023499, 41.0], [126.026398, 31.0], [131.033905, 34.0], [132.036499, 22.0], [143.034103, 133.0], [144.037598, 98.0], [149.044205, 31.0], [150.046097, 16.0], [161.044693, 378.0], [162.046799, 265.0], [179.055206, 268.0], [180.058899, 169.0], [221.066803, 29.0], [222.068802, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 102.1882 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA13_C_Bradyrhizobium_URHA0013______Run153:scan:536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336283", "EXTRACTSCAN": "14744", "SCANS": "14744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9520000000-f707cd7d67ac111dd0cc"}, "peaks": [[58.221298, 61.0], [59.012501, 384.0], [59.9701, 149.0], [63.245098, 61.0], [71.012299, 735.0], [72.991898, 65.0], [73.028, 675.0], [77.144203, 65.0], [79.955902, 139.0], [85.028099, 374.0], [89.023102, 258.0], [97.028198, 136.0], [100.741501, 60.0], [101.023102, 594.0], [113.022697, 90.0], [115.038902, 65.0], [163.060593, 999.0], [208.932602, 66.0], [222.584198, 69.0], [238.698105, 77.0], [283.119507, 115.0], [283.263794, 512.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 736.4411 Da; putative annotation: N/A; putative formula: C41H60N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1077.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336284", "EXTRACTSCAN": "14745", "SCANS": "14745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-9500100203-ba4fdf9a0f332933421a"}, "peaks": [[83.012901, 39.0], [83.715797, 13.0], [85.028503, 151.0], [87.007599, 28.0], [87.375801, 13.0], [89.023399, 220.0], [95.012901, 82.0], [97.028603, 38.0], [98.266701, 15.0], [99.007896, 19.0], [101.023399, 190.0], [106.104797, 14.0], [113.023399, 369.0], [116.9282, 17.0], [119.0336, 34.0], [119.727203, 41.0], [121.0961, 14.0], [123.852097, 16.0], [125.023697, 46.0], [131.034393, 30.0], [142.026703, 75.0], [143.034393, 65.0], [161.0448, 76.0], [161.444, 16.0], [179.055801, 20.0], [225.137299, 25.0], [441.336792, 21.0], [459.347687, 186.0], [555.367981, 30.0], [585.380371, 69.0], [603.392822, 96.0], [735.435303, 217.0], [753.444214, 144.0], [765.44873, 105.0], [783.447998, 27.0], [869.465271, 19.0], [915.496521, 530.0], [927.50293, 22.0], [971.149292, 18.0], [996.445129, 16.0], [1077.278809, 33.0], [1077.549927, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 35_Dihydroxy_phenyl_propanoic_acid_3OBD_Glucuronide (delta mass: 14.0164 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060078:scan:1737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336285", "EXTRACTSCAN": "14746", "SCANS": "14746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0901000000-8f411cca3d1f3165bbae"}, "peaks": [[90.870201, 14.0], [91.073601, 13.0], [92.054604, 15.0], [95.014099, 59.0], [95.605103, 12.0], [99.008797, 15.0], [99.862801, 16.0], [103.003799, 20.0], [112.9823, 13.0], [113.024597, 873.0], [115.865303, 15.0], [131.439606, 27.0], [131.451004, 32.0], [131.455902, 26.0], [131.460297, 16.0], [131.468796, 35.0], [131.476303, 48.0], [131.4841, 36.0], [131.494003, 14.0], [131.500305, 24.0], [131.506393, 19.0], [131.528702, 14.0], [131.554993, 16.0], [131.6306, 11.0], [132.914505, 12.0], [134.281998, 13.0], [146.122406, 11.0], [147.937698, 14.0], [159.414902, 14.0], [160.686203, 14.0], [163.039993, 173.0], [175.024902, 999.0], [188.485001, 12.0], [188.7099, 15.0], [195.066406, 130.0], [195.102203, 38.0], [202.396103, 18.0], [207.142303, 15.0], [236.804993, 16.0], [238.482498, 14.0], [253.811005, 14.0], [256.240387, 13.0], [284.085602, 13.0], [288.124695, 19.0], [292.155701, 24.0], [317.43399, 15.0], [317.567108, 13.0], [339.071991, 225.0], [353.086792, 32.0], [363.286591, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 46.042 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "135.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_17_T10_NEG:scan:4005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336286", "EXTRACTSCAN": "14747", "SCANS": "14747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9000000000-46f66ce116ca04bb2062"}, "peaks": [[58.004501, 93.0], [58.004902, 180.0], [58.005299, 268.0], [58.005699, 249.0], [58.0061, 154.0], [59.0121, 113.0], [59.012501, 318.0], [59.012901, 538.0], [59.013302, 680.0], [59.013802, 516.0], [59.014198, 296.0], [59.014599, 91.0], [71.012299, 237.0], [71.012802, 427.0], [71.013397, 589.0], [71.014, 493.0], [71.014503, 296.0], [71.015099, 114.0], [72.991997, 176.0], [72.992599, 267.0], [72.993103, 255.0], [72.993698, 161.0], [73.028603, 117.0], [73.029198, 144.0], [73.0298, 107.0], [85.027702, 107.0], [85.028397, 209.0], [85.029198, 312.0], [85.0299, 290.0], [85.030701, 180.0], [89.022202, 129.0], [89.023003, 301.0], [89.023804, 487.0], [89.024597, 535.0], [89.025398, 367.0], [89.026199, 193.0], [91.037697, 198.0], [91.038498, 513.0], [91.039299, 851.0], [91.040199, 999.0], [91.041, 713.0], [91.041801, 390.0], [91.042603, 122.0], [92.0243, 165.0], [92.0252, 237.0], [92.026001, 206.0], [92.026802, 124.0], [135.029694, 103.0], [135.031204, 138.0], [135.0327, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 201.03 Da; putative annotation: N/A; putative formula: C6H8N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097025_n:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336287", "EXTRACTSCAN": "14748", "SCANS": "14748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01s2-9753000000-d01378b44353f72a7374"}, "peaks": [[59.012299, 375.0], [59.876202, 65.0], [66.118599, 55.0], [71.012199, 305.0], [72.015602, 164.0], [73.027603, 88.0], [75.007004, 111.0], [78.957497, 487.0], [80.001801, 57.0], [82.316101, 67.0], [89.022797, 586.0], [90.026199, 164.0], [92.926201, 119.0], [96.958702, 643.0], [96.967903, 360.0], [97.028099, 90.0], [101.022797, 426.0], [102.026299, 172.0], [105.017502, 108.0], [113.022903, 308.0], [114.026299, 128.0], [119.033501, 183.0], [124.005997, 166.0], [130.017807, 92.0], [131.032501, 69.0], [140.589798, 62.0], [143.033997, 108.0], [143.729401, 61.0], [161.044296, 310.0], [162.047897, 232.0], [165.040802, 82.0], [179.054703, 457.0], [180.058807, 344.0], [217.6474, 69.0], [220.1745, 68.0], [221.066498, 162.0], [222.069397, 360.0], [238.807098, 85.0], [238.880402, 114.0], [254.856293, 107.0], [260.872498, 999.0], [268.957397, 87.0], [281.962402, 72.0], [310.951202, 83.0], [342.114014, 419.0], [361.866699, 92.0], [362.826294, 95.0], [380.086792, 777.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 557.8918 Da; putative annotation: N/A; putative formula: C17H18O5S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:6562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336288", "EXTRACTSCAN": "14749", "SCANS": "14749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9430000000-f955ef2e38763da2024b"}, "peaks": [[53.603901, 158.0], [53.6106, 171.0], [55.017601, 178.0], [55.638699, 161.0], [56.375401, 163.0], [57.633099, 158.0], [58.080299, 148.0], [59.0126, 999.0], [70.266701, 169.0], [71.012604, 854.0], [73.028198, 473.0], [78.957802, 366.0], [83.012604, 520.0], [84.549698, 161.0], [84.714699, 160.0], [85.028198, 606.0], [86.593803, 151.0], [89.023201, 549.0], [95.012604, 162.0], [97.028198, 353.0], [97.064499, 256.0], [101.023201, 717.0], [112.039299, 202.0], [113.023102, 456.0], [114.034698, 164.0], [115.919601, 319.0], [116.927101, 331.0], [121.553596, 167.0], [142.0495, 458.0], [153.035706, 156.0], [154.0495, 395.0], [161.044098, 293.0], [189.325897, 163.0], [205.070297, 914.0], [212.578903, 169.0], [218.111694, 217.0], [218.123093, 358.0], [233.185699, 206.0], [255.231201, 267.0], [263.138489, 201.0], [283.262909, 228.0], [284.596893, 318.0], [292.093597, 179.0], [319.586395, 177.0], [359.786804, 173.0], [498.437805, 208.0], [510.181702, 345.0], [570.205872, 186.0], [590.509583, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 98.3101 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DG3-1-2:scan:3495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336289", "EXTRACTSCAN": "14750", "SCANS": "14750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0031000090-133159f3117b84a37629"}, "peaks": [[137.467804, 20.0], [138.179993, 18.0], [152.996094, 21.0], [163.599304, 18.0], [182.756393, 18.0], [207.004196, 23.0], [241.012405, 81.0], [250.7155, 17.0], [268.681885, 17.0], [281.248993, 172.0], [282.252014, 29.0], [287.066315, 18.0], [299.312103, 22.0], [303.436188, 66.0], [311.167786, 33.0], [339.200287, 21.0], [348.739502, 18.0], [357.249115, 19.0], [417.24231, 68.0], [535.072021, 24.0], [579.294617, 68.0], [689.548889, 22.0], [712.980713, 22.0], [861.55127, 999.0], [886.43042, 19.0], [891.588318, 62.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 117.0588 Da; putative annotation: N/A; putative formula: C8H7N)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_II_MSMS:scan:3384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336290", "EXTRACTSCAN": "14751", "SCANS": "14751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2910000000-ff1ff124ddd15dc37747"}, "peaks": [[59.013302, 89.0], [71.013397, 126.0], [73.029099, 94.0], [83.013603, 44.0], [85.029297, 101.0], [89.0242, 28.0], [99.008698, 41.0], [101.024498, 446.0], [113.025002, 108.0], [116.051102, 999.0], [143.035599, 13.0], [159.030594, 26.0], [161.046295, 123.0], [186.0569, 70.0], [188.072601, 13.0], [200.072693, 33.0], [278.104614, 237.0], [278.160309, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:1298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336291", "EXTRACTSCAN": "14752", "SCANS": "14752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01po-3920000000-fec0a63da1d4099b1fe9"}, "peaks": [[59.012798, 270.0], [59.845299, 31.0], [71.012802, 181.0], [72.992104, 286.0], [73.028397, 85.0], [77.069, 33.0], [77.119003, 29.0], [78.5214, 32.0], [81.9142, 28.0], [82.7957, 29.0], [83.740303, 33.0], [84.505699, 35.0], [85.028397, 63.0], [89.0233, 312.0], [101.0233, 369.0], [103.002502, 115.0], [113.023399, 400.0], [127.361, 40.0], [131.033905, 88.0], [132.755707, 39.0], [133.013199, 268.0], [139.509598, 31.0], [139.969894, 36.0], [143.033905, 71.0], [145.013, 34.0], [149.0448, 59.0], [155.010193, 35.0], [155.033798, 34.0], [163.023895, 571.0], [173.044907, 111.0], [175.023407, 46.0], [188.846405, 38.0], [193.034607, 999.0], [197.070602, 38.0], [197.4384, 31.0], [202.302795, 44.0], [215.115494, 34.0], [223.044693, 45.0], [263.034607, 40.0], [265.031006, 44.0], [265.054413, 35.0], [283.04071, 123.0], [283.066803, 720.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 266.1001 Da; putative annotation: N/A; putative formula: C10H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E7_NEG:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336292", "EXTRACTSCAN": "14753", "SCANS": "14753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zn9-9520100000-b8942c66894f0801df54"}, "peaks": [[51.003799, 98.0], [51.591999, 93.0], [54.434898, 99.0], [59.012402, 680.0], [59.936001, 117.0], [61.702702, 91.0], [63.7472, 102.0], [71.012398, 526.0], [72.9916, 293.0], [78.957497, 102.0], [85.027901, 230.0], [89.023102, 269.0], [113.022903, 204.0], [123.242699, 127.0], [131.0336, 181.0], [151.059998, 999.0], [170.569595, 117.0], [264.235901, 109.0], [283.103394, 700.0], [415.143585, 419.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 69.9691 Da; putative annotation: N/A; putative formula: C2H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P24_NEG:scan:2092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336293", "EXTRACTSCAN": "14754", "SCANS": "14754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2910000000-f2634c2c8f2d9920e731"}, "peaks": [[52.4622, 28.0], [54.820099, 29.0], [69.907501, 31.0], [71.018204, 39.0], [71.0215, 57.0], [79.9561, 50.0], [80.963898, 202.0], [81.033203, 89.0], [94.028198, 77.0], [121.990097, 37.0], [123.043701, 78.0], [131.215805, 32.0], [134.059692, 55.0], [136.0392, 141.0], [149.046997, 117.0], [150.0914, 191.0], [165.042206, 90.0], [192.102097, 999.0], [192.119003, 71.0], [198.074005, 54.0], [236.092499, 151.0], [280.049896, 114.0], [280.087891, 37.0], [280.12149, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 392.181 Da; putative annotation: N/A; putative formula: C25H28O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336294", "EXTRACTSCAN": "14755", "SCANS": "14755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0o6r-3920200000-80e4853700fa11560407"}, "peaks": [[57.0429, 480.0], [59.016201, 434.0], [59.026901, 108.0], [71.017601, 386.0], [73.031502, 301.0], [85.029198, 195.0], [89.022697, 399.0], [101.023598, 567.0], [113.025497, 748.0], [119.036201, 462.0], [139.076202, 333.0], [140.996994, 251.0], [143.034698, 675.0], [145.0224, 255.0], [161.038193, 269.0], [161.047394, 940.0], [164.028397, 181.0], [185.082306, 288.0], [185.131302, 480.0], [186.109604, 481.0], [203.146194, 201.0], [217.118393, 520.0], [251.119095, 894.0], [383.229614, 276.0], [409.185089, 999.0], [427.205688, 146.0], [469.208313, 764.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336295", "EXTRACTSCAN": "14756", "SCANS": "14756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9530000000-07eb823ff606944f026e"}, "peaks": [[53.005901, 115.0], [57.0336, 127.0], [59.012901, 793.0], [69.0336, 196.0], [71.012802, 786.0], [72.991898, 845.0], [73.028397, 586.0], [75.007797, 492.0], [81.502899, 105.0], [83.013, 255.0], [83.049103, 153.0], [85.028297, 860.0], [87.007797, 718.0], [89.023499, 201.0], [95.049301, 351.0], [97.028702, 707.0], [97.064697, 123.0], [99.007698, 273.0], [99.044502, 291.0], [101.023399, 773.0], [109.028503, 209.0], [110.025002, 135.0], [111.044403, 211.0], [113.023598, 495.0], [115.002899, 127.0], [115.039101, 373.0], [123.044601, 225.0], [127.039597, 278.0], [129.056305, 133.0], [131.034302, 168.0], [135.042892, 117.0], [137.060806, 116.0], [139.039795, 244.0], [157.049896, 170.0], [159.028793, 160.0], [163.060699, 654.0], [167.034302, 158.0], [185.044693, 222.0], [201.075699, 168.0], [220.938004, 453.0], [249.090103, 147.0], [249.123993, 141.0], [266.664795, 115.0], [275.115814, 125.0], [288.006195, 129.0], [293.086487, 999.0], [293.119507, 842.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 182.1665 Da; putative annotation: N/A; putative formula: C12H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336296", "EXTRACTSCAN": "14757", "SCANS": "14757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i1-9862000000-87933f8fd010e82b7f70"}, "peaks": [[55.017799, 24.0], [57.033401, 22.0], [58.004902, 24.0], [59.012901, 611.0], [59.016102, 13.0], [69.0336, 21.0], [71.013, 377.0], [72.044601, 21.0], [72.992302, 75.0], [73.028702, 80.0], [81.0336, 17.0], [83.0131, 30.0], [84.021004, 14.0], [84.044502, 12.0], [85.023697, 13.0], [85.028801, 241.0], [89.023804, 258.0], [97.0289, 17.0], [98.0606, 43.0], [101.024002, 189.0], [102.0271, 15.0], [102.055801, 14.0], [109.029099, 63.0], [114.055496, 49.0], [116.071503, 18.0], [119.034897, 19.0], [132.066605, 11.0], [140.071396, 107.0], [176.092102, 19.0], [181.159393, 15.0], [183.175095, 27.0], [184.178802, 26.0], [194.103104, 391.0], [199.170197, 819.0], [212.201797, 999.0], [213.185898, 23.0], [236.202393, 34.0], [248.201797, 14.0], [254.212204, 57.0], [256.192413, 12.0], [266.212799, 29.0], [268.227386, 15.0], [270.244385, 21.0], [280.227814, 13.0], [284.2229, 19.0], [298.238495, 101.0], [358.260315, 44.0], [376.271606, 553.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 242.0191 Da; putative annotation: N/A; putative formula: C6H11O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336297", "EXTRACTSCAN": "14758", "SCANS": "14758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9806200000-43e4a2f672120be5df61"}, "peaks": [[71.012398, 217.0], [84.830704, 64.0], [87.007202, 184.0], [89.023003, 635.0], [99.0439, 215.0], [101.023003, 396.0], [111.051804, 85.0], [113.023499, 117.0], [119.033699, 224.0], [143.033203, 102.0], [179.055603, 193.0], [182.999207, 98.0], [248.867599, 83.0], [341.108704, 999.0], [427.654785, 88.0], [480.130096, 92.0], [485.149811, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 90.103 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B1_Hilic_neg:scan:753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336298", "EXTRACTSCAN": "14759", "SCANS": "14759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-4900000000-4a389247c44437a3aa79"}, "peaks": [[61.987202, 665.0], [65.9944, 95.0], [65.997803, 57.0], [69.033203, 174.0], [70.028702, 117.0], [72.990898, 40.0], [83.023598, 64.0], [84.006401, 21.0], [84.044403, 85.0], [86.062401, 194.0], [89.031303, 66.0], [102.059097, 165.0], [110.032402, 244.0], [116.078102, 125.0], [119.024399, 25.0], [128.1064, 316.0], [130.085403, 106.0], [131.0271, 53.0], [140.107101, 276.0], [152.0392, 258.0], [156.138794, 999.0], [182.042404, 157.0], [182.111603, 267.0], [182.125198, 63.0], [200.130295, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 146.0215 Da; putative annotation: N/A; putative formula: C5H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:2271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336299", "EXTRACTSCAN": "14760", "SCANS": "14760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-f2e4495c04a53e102113"}, "peaks": [[57.033901, 17.0], [59.013199, 31.0], [67.018402, 10.0], [69.033798, 12.0], [71.013199, 26.0], [83.013496, 64.0], [85.029099, 104.0], [87.008598, 27.0], [93.034401, 94.0], [111.044899, 20.0], [113.024399, 149.0], [119.050301, 18.0], [157.014206, 206.0], [157.050003, 12.0], [159.0298, 30.0], [163.0401, 53.0], [173.045303, 60.0], [191.056107, 999.0], [277.129089, 15.0], [337.092987, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 104.0261 Da; putative annotation: Benzoic acid; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run269:scan:690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336300", "EXTRACTSCAN": "14761", "SCANS": "14761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-2910100000-1a637b3d7b0fab7061e5"}, "peaks": [[59.0131, 11.0], [68.997597, 19.0], [71.013298, 17.0], [81.034203, 82.0], [83.049896, 470.0], [87.008301, 12.0], [93.034401, 53.0], [107.050499, 15.0], [109.029503, 142.0], [111.044998, 35.0], [121.029503, 999.0], [123.045197, 215.0], [137.024506, 223.0], [145.029404, 12.0], [155.035202, 222.0], [159.0457, 12.0], [172.053299, 20.0], [175.040405, 11.0], [187.0401, 16.0], [187.076401, 152.0], [189.055206, 34.0], [199.040207, 17.0], [200.047806, 17.0], [201.091995, 12.0], [204.043396, 20.0], [213.0914, 13.0], [215.071899, 26.0], [227.035294, 21.0], [228.043198, 12.0], [229.086395, 34.0], [231.066498, 22.0], [257.082214, 144.0], [405.118805, 200.0], [483.167206, 88.0], [527.159912, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 676.3466 Da; putative annotation: Apobioside; putative formula: C36H52O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_7:scan:1129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336301", "EXTRACTSCAN": "14762", "SCANS": "14762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9700000000-3b2a20d6a11fcdac4ab6"}, "peaks": [[55.017601, 48.0], [59.012501, 473.0], [71.012398, 860.0], [73.028099, 229.0], [78.554802, 49.0], [83.012199, 103.0], [85.028297, 301.0], [87.007202, 53.0], [89.023003, 624.0], [99.0075, 140.0], [101.023201, 999.0], [111.0438, 90.0], [112.984703, 78.0], [113.023201, 575.0], [119.033699, 189.0], [131.033295, 58.0], [143.033707, 77.0], [161.044495, 395.0], [179.055099, 68.0], [324.867096, 52.0], [531.295776, 148.0], [818.269226, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 544.1661 Da; putative annotation: 9-(4-Hydroxy-3,5-dimethoxyphenyl)-8-oxo-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-4-yl hexopyranoside; putative formula: C27H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:7314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336302", "EXTRACTSCAN": "14763", "SCANS": "14763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9801000000-5465fa5ff747f9f54722"}, "peaks": [[52.317501, 148.0], [54.032902, 116.0], [58.9217, 122.0], [59.0135, 333.0], [71.013702, 812.0], [73.028999, 158.0], [78.692802, 121.0], [85.028999, 161.0], [87.692497, 152.0], [89.0243, 288.0], [97.029297, 239.0], [97.689301, 134.0], [101.024399, 635.0], [113.023697, 216.0], [117.9786, 137.0], [119.033897, 159.0], [133.587601, 123.0], [161.045502, 999.0], [179.056, 372.0], [331.715607, 160.0], [383.117188, 388.0], [455.768188, 140.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of D-Galacturonic acid (delta mass: 144.0446 Da; putative annotation: \"\"1,6-ANHYDRO-B-GLUCOSE\"\"; putative formula: C6H8O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:3688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336303", "EXTRACTSCAN": "14764", "SCANS": "14764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6900000000-2e77e63dc9c86e159edf"}, "peaks": [[59.012901, 164.0], [59.013302, 192.0], [59.013802, 166.0], [71.012299, 250.0], [71.012901, 458.0], [71.013496, 615.0], [71.014, 485.0], [71.014603, 281.0], [72.991402, 224.0], [72.991997, 437.0], [72.992599, 637.0], [72.993202, 561.0], [72.993797, 332.0], [85.028503, 192.0], [85.029198, 388.0], [85.029999, 319.0], [85.030701, 152.0], [87.0084, 133.0], [96.958801, 151.0], [96.959702, 195.0], [96.960602, 177.0], [101.022797, 157.0], [101.023697, 319.0], [101.024696, 328.0], [101.025597, 198.0], [111.016899, 214.0], [111.018097, 535.0], [111.019203, 886.0], [111.020302, 999.0], [111.0214, 691.0], [111.022499, 366.0], [113.021698, 170.0], [113.022903, 353.0], [113.024002, 535.0], [113.0252, 505.0], [113.026299, 320.0], [113.027397, 147.0], [114.027702, 157.0], [114.0289, 135.0], [155.007095, 139.0], [155.009003, 205.0], [155.010803, 217.0], [155.012604, 170.0], [193.031204, 152.0], [193.033707, 336.0], [193.036301, 362.0], [193.038803, 232.0], [194.037201, 190.0], [194.039795, 219.0], [194.042404, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 601.3621 Da; putative annotation: N/A; putative formula: C27H51N7O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "762.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336304", "EXTRACTSCAN": "14765", "SCANS": "14765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i6r-8900000600-fdfb3180792639cc0eaf"}, "peaks": [[58.004601, 33.0], [59.009899, 24.0], [59.012501, 307.0], [71.008904, 27.0], [71.012497, 429.0], [73.028198, 138.0], [79.403397, 19.0], [83.0121, 43.0], [85.028099, 180.0], [89.023003, 196.0], [97.028, 21.0], [99.007401, 74.0], [101.023102, 532.0], [103.038803, 81.0], [106.050102, 21.0], [112.117897, 15.0], [113.023102, 286.0], [114.947098, 16.0], [119.033501, 79.0], [119.5364, 18.0], [125.023697, 20.0], [143.033798, 65.0], [147.880005, 17.0], [159.028702, 57.0], [161.044495, 395.0], [163.059692, 71.0], [218.296707, 17.0], [403.718903, 17.0], [475.276001, 18.0], [552.339417, 18.0], [570.345703, 152.0], [716.401917, 999.0], [762.437012, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384927-01!8-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]-5,7-dihydroxy-2-(4-methoxyphenyl)chromen-4-one (delta mass: 592.1944 Da; putative annotation: N/A; putative formula: C30H20N14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1183.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E5_GE5_01_3127:scan:235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336305", "EXTRACTSCAN": "14766", "SCANS": "14766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0014090000-e07754631a63c5787499"}, "peaks": [[85.028702, 13.0], [89.030197, 10.0], [268.035706, 13.0], [281.044708, 29.0], [282.053802, 28.0], [283.06131, 48.0], [292.038788, 36.0], [293.043213, 13.0], [294.057098, 14.0], [295.062714, 23.0], [296.070099, 10.0], [297.074402, 23.0], [307.062012, 373.0], [324.067413, 11.0], [325.070007, 81.0], [326.078094, 20.0], [328.060486, 27.0], [337.071899, 61.0], [355.078888, 75.0], [367.085602, 41.0], [427.105103, 57.0], [471.129303, 32.0], [591.173523, 999.0], [592.177979, 235.0], [593.174622, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 220.1101 Da; putative annotation: N/A; putative formula: C13H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336306", "EXTRACTSCAN": "14767", "SCANS": "14767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mr-8941200000-59f361376d15d020c0a9"}, "peaks": [[57.033401, 239.0], [59.012699, 784.0], [71.012703, 300.0], [72.991997, 953.0], [73.028603, 787.0], [75.007698, 377.0], [83.0494, 224.0], [85.028503, 506.0], [87.0075, 648.0], [87.0438, 212.0], [97.028503, 471.0], [99.007896, 261.0], [99.044296, 328.0], [101.023399, 305.0], [107.049004, 251.0], [109.028999, 253.0], [111.043701, 397.0], [113.023598, 301.0], [121.065002, 303.0], [123.044197, 429.0], [125.023399, 356.0], [125.059998, 229.0], [127.039101, 254.0], [137.059998, 360.0], [147.079697, 228.0], [151.076004, 289.0], [153.054504, 206.0], [163.075897, 312.0], [165.055405, 259.0], [175.076508, 340.0], [175.111099, 232.0], [187.075195, 231.0], [189.091507, 223.0], [191.070801, 223.0], [191.107407, 228.0], [193.085999, 289.0], [207.1026, 299.0], [219.101395, 285.0], [219.279007, 629.0], [219.306305, 630.0], [247.134796, 293.0], [249.112701, 274.0], [275.127686, 312.0], [279.12381, 210.0], [303.144012, 226.0], [337.128113, 332.0], [367.135986, 228.0], [395.133392, 283.0], [413.141388, 999.0], [413.189514, 497.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 84.0576 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336307", "EXTRACTSCAN": "14768", "SCANS": "14768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8920000000-6dcffff7bfb334913e4c"}, "peaks": [[57.035599, 44.0], [59.014801, 556.0], [71.015198, 390.0], [73.030098, 198.0], [85.029099, 107.0], [101.025703, 291.0], [101.060699, 999.0], [175.074005, 77.0], [234.992905, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 616.1627 Da; putative annotation: N/A; putative formula: C31H28N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1039.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:2769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336308", "EXTRACTSCAN": "14769", "SCANS": "14769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900100000-678819868b990d4c5905"}, "peaks": [[81.034103, 21.0], [83.013397, 19.0], [83.049896, 102.0], [85.029198, 140.0], [93.034599, 30.0], [99.008904, 21.0], [101.0243, 34.0], [109.029602, 70.0], [111.044899, 83.0], [113.024597, 20.0], [121.029297, 48.0], [123.045197, 184.0], [129.019394, 999.0], [137.024307, 49.0], [147.030197, 20.0], [155.035004, 93.0], [157.948196, 11.0], [161.0457, 53.0], [172.620193, 10.0], [191.019897, 464.0], [220.4552, 10.0], [260.480804, 11.0], [273.098694, 16.0], [285.098785, 15.0], [317.087402, 21.0], [366.820709, 11.0], [369.5867, 10.0], [423.1297, 256.0], [597.816101, 12.0], [757.09967, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 205.0585 Da; putative annotation: N/A; putative formula: C7H11NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_D3:scan:152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336309", "EXTRACTSCAN": "14770", "SCANS": "14770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0553-9714000000-bda7650b45ecc1f301a5"}, "peaks": [[55.223099, 221.0], [59.0131, 592.0], [71.013298, 273.0], [75.135002, 207.0], [85.0289, 261.0], [85.478798, 257.0], [89.024101, 966.0], [107.179398, 241.0], [113.024399, 339.0], [113.319801, 248.0], [119.035202, 434.0], [179.056503, 723.0], [194.269501, 260.0], [201.625107, 253.0], [259.417511, 268.0], [341.109589, 999.0], [348.511505, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 74.0635 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336310", "EXTRACTSCAN": "14771", "SCANS": "14771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg4-9850000000-5b3007f9fcf23632c30d"}, "peaks": [[59.012798, 423.0], [66.033798, 187.0], [71.012802, 366.0], [73.028397, 160.0], [83.213402, 84.0], [85.028099, 111.0], [88.039398, 476.0], [89.023399, 488.0], [89.042702, 132.0], [91.038803, 90.0], [97.003304, 700.0], [101.023399, 396.0], [113.023003, 258.0], [119.034103, 144.0], [124.038902, 111.0], [125.034302, 264.0], [139.049393, 95.0], [146.044006, 126.0], [155.045303, 245.0], [161.044098, 240.0], [191.034103, 211.0], [191.117996, 999.0], [207.086807, 299.0], [209.097504, 267.0], [209.128799, 98.0], [210.051895, 177.0], [222.586899, 104.0], [240.494995, 83.0], [253.089294, 847.0], [253.118698, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 201.1186 Da; putative annotation: N/A; putative formula: C10H19NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_H:scan:903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336311", "EXTRACTSCAN": "14772", "SCANS": "14772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-9800000000-b99dfb3f9bda9ad239aa"}, "peaks": [[57.033699, 34.0], [59.013, 190.0], [71.013199, 134.0], [72.9925, 98.0], [73.028801, 47.0], [75.008202, 66.0], [76.022003, 957.0], [79.956902, 27.0], [85.029099, 458.0], [87.0084, 35.0], [89.024101, 53.0], [95.013496, 171.0], [96.960197, 10.0], [99.008499, 115.0], [101.024101, 53.0], [103.003502, 98.0], [113.024399, 999.0], [114.028, 31.0], [115.0037, 23.0], [117.019402, 37.0], [121.029602, 36.0], [124.007401, 76.0], [129.019501, 41.0], [131.035095, 58.0], [133.014496, 13.0], [141.092102, 169.0], [146.938599, 11.0], [157.014496, 23.0], [163.025299, 12.0], [175.024796, 185.0], [190.928802, 11.0], [193.0354, 435.0], [218.121994, 162.0], [225.052597, 25.0], [248.097, 11.0], [253.047302, 23.0], [317.123199, 54.0], [393.206787, 35.0], [394.153687, 82.0], [394.195892, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 258.0743 Da; putative annotation: N/A; putative formula: C14H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336312", "EXTRACTSCAN": "14773", "SCANS": "14773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9321200000-754954bad86690d67bf2"}, "peaks": [[51.933498, 242.0], [55.017502, 264.0], [59.0126, 703.0], [71.012604, 999.0], [72.621498, 241.0], [72.895699, 243.0], [84.744301, 270.0], [85.028198, 338.0], [88.733101, 258.0], [89.023003, 534.0], [95.049103, 301.0], [101.023201, 573.0], [119.032898, 270.0], [137.059494, 617.0], [181.049606, 314.0], [201.709793, 238.0], [225.039597, 406.0], [257.067413, 405.0], [361.113007, 442.0], [383.393799, 259.0], [405.106201, 267.0], [437.128113, 745.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040\"\" (delta mass: 43.0056 Da; putative annotation: N/A; putative formula: CHNO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336313", "EXTRACTSCAN": "14774", "SCANS": "14774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0920000000-8bae29c2a618ab1f75df"}, "peaks": [[51.945801, 25.0], [62.3885, 24.0], [67.308098, 27.0], [72.008904, 45.0], [74.138901, 28.0], [79.237701, 27.0], [128.669601, 32.0], [131.090302, 34.0], [144.045395, 320.0], [156.752701, 30.0], [159.031601, 67.0], [160.040405, 202.0], [162.056107, 35.0], [172.039902, 211.0], [188.035507, 172.0], [189.066895, 999.0], [190.050903, 723.0], [216.029907, 559.0], [232.975693, 36.0], [233.056107, 164.0], [233.154602, 141.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 358.1241 Da; putative annotation: N/A; putative formula: C20H22O4S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F5_Cucumber:scan:821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336314", "EXTRACTSCAN": "14775", "SCANS": "14775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000y-3901000000-2715994db0f61be8bd4e"}, "peaks": [[59.0131, 15.0], [71.012901, 63.0], [75.008301, 11.0], [92.683403, 10.0], [94.980797, 47.0], [94.994904, 999.0], [101.0242, 22.0], [111.009399, 14.0], [113.024498, 22.0], [121.029198, 72.0], [123.008202, 65.0], [123.7033, 11.0], [135.045898, 11.0], [137.024902, 114.0], [138.031601, 77.0], [139.004105, 14.0], [150.031601, 63.0], [153.055695, 129.0], [165.018295, 212.0], [165.056305, 144.0], [166.026398, 13.0], [166.998596, 62.0], [167.072296, 50.0], [180.043106, 502.0], [181.014008, 87.0], [181.051193, 19.0], [182.022903, 202.0], [183.028305, 75.0], [192.041397, 11.0], [193.8564, 11.0], [195.065201, 357.0], [196.037994, 51.0], [197.0466, 491.0], [209.081299, 55.0], [211.0625, 22.0], [213.077896, 24.0], [245.704697, 11.0], [326.066895, 59.0], [327.074493, 14.0], [341.086487, 367.0], [415.208496, 11.0], [459.187714, 17.0], [555.168579, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 387.263 Da; putative annotation: N/A; putative formula: C21H41NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097180_n:scan:1926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336315", "EXTRACTSCAN": "14776", "SCANS": "14776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-9810000000-5629c10580e0f05bd1e1"}, "peaks": [[51.920101, 41.0], [59.009998, 49.0], [59.012402, 676.0], [64.755302, 47.0], [68.277603, 44.0], [71.012497, 999.0], [73.028, 276.0], [83.012398, 69.0], [85.028, 248.0], [87.007301, 77.0], [89.023003, 657.0], [98.023499, 132.0], [99.007202, 183.0], [101.023003, 973.0], [113.023102, 618.0], [119.033501, 297.0], [135.314499, 48.0], [143.033493, 141.0], [159.029099, 118.0], [161.044693, 946.0], [179.056305, 108.0], [223.205505, 95.0], [234.098099, 253.0], [253.217606, 99.0], [288.224609, 53.0], [296.260895, 109.0], [322.240204, 86.0], [340.25061, 135.0], [392.01239, 53.0], [458.315002, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 43.9888 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336316", "EXTRACTSCAN": "14777", "SCANS": "14777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0900000000-e662c607c3ae64586746"}, "peaks": [[58.202099, 12.0], [65.911598, 12.0], [69.551399, 11.0], [75.143898, 13.0], [80.9636, 14.0], [91.798401, 38.0], [93.032997, 30.0], [94.036598, 34.0], [95.974701, 15.0], [96.958702, 15.0], [98.848503, 13.0], [102.242996, 11.0], [102.266998, 12.0], [104.049202, 375.0], [108.043999, 22.0], [109.015503, 14.0], [120.043999, 39.0], [121.028, 38.0], [122.031403, 56.0], [123.043701, 133.0], [130.085999, 31.0], [137.022995, 14.0], [138.026505, 35.0], [145.681107, 13.0], [148.039093, 751.0], [149.042801, 20.0], [151.025894, 26.0], [164.796997, 12.0], [165.018799, 19.0], [165.997696, 16.0], [166.021698, 107.0], [166.049896, 999.0], [166.085999, 70.0], [167.034302, 49.0], [167.053406, 51.0], [210.0401, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 278.0641 Da; putative annotation: N/A; putative formula: C5H11N8O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336317", "EXTRACTSCAN": "14778", "SCANS": "14778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-9520200000-f150276f198c5823f00f"}, "peaks": [[50.279099, 112.0], [57.0336, 213.0], [59.012798, 574.0], [71.012802, 399.0], [72.992104, 253.0], [73.028503, 348.0], [75.007698, 264.0], [81.197601, 110.0], [83.012604, 244.0], [85.028603, 709.0], [87.007401, 353.0], [89.023201, 436.0], [96.959, 142.0], [97.028, 136.0], [99.007599, 176.0], [101.023598, 598.0], [113.023102, 468.0], [115.038902, 164.0], [129.018097, 503.0], [131.033798, 161.0], [162.837097, 130.0], [163.059998, 241.0], [177.039597, 336.0], [191.571503, 106.0], [219.050003, 254.0], [220.8069, 431.0], [220.832901, 251.0], [279.44809, 126.0], [303.137909, 119.0], [317.933411, 107.0], [344.8396, 126.0], [351.375488, 124.0], [441.119385, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N,N,N?,N?-Tetrakis(2-hydroxypropyl)ethylenediamine (delta mass: 20.0061 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_A9_280:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336318", "EXTRACTSCAN": "14779", "SCANS": "14779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-177f034c839d08e449ef"}, "peaks": [[57.033798, 29.0], [82.065697, 35.0], [96.081497, 20.0], [114.0923, 105.0], [130.087204, 52.0], [132.102905, 111.0], [140.108307, 28.0], [158.118393, 202.0], [255.208298, 22.0], [273.218292, 169.0], [291.22879, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 162.0312 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_94LM_GW-7986-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run202:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336319", "EXTRACTSCAN": "14780", "SCANS": "14780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-1900125000-8d700db54d2739396a45"}, "peaks": [[81.033997, 17.0], [83.049896, 238.0], [93.034401, 50.0], [109.029503, 83.0], [111.045197, 148.0], [121.029503, 231.0], [123.045303, 62.0], [129.055801, 39.0], [133.029404, 67.0], [135.045303, 63.0], [137.024506, 87.0], [155.022995, 13.0], [155.035095, 199.0], [161.024597, 645.0], [179.035004, 71.0], [267.066406, 13.0], [305.066711, 20.0], [405.118988, 57.0], [411.109009, 68.0], [427.104889, 58.0], [429.119202, 91.0], [523.160278, 12.0], [527.155823, 135.0], [533.145081, 33.0], [551.156677, 222.0], [567.150513, 56.0], [671.168213, 14.0], [689.187683, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 236.1364 Da; putative annotation: N/A; putative formula: C6H12N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:3977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336320", "EXTRACTSCAN": "14781", "SCANS": "14781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0079020000-04012b74ba01fe44b353"}, "peaks": [[128.029907, 45.0], [143.048492, 32.0], [160.007294, 34.0], [210.095505, 116.0], [254.081207, 383.0], [272.093811, 418.0], [306.076996, 999.0], [346.717285, 149.0], [542.20697, 62.0], [542.221497, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 230.1499 Da; putative annotation: N/A; putative formula: C16H22O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:6373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336321", "EXTRACTSCAN": "14782", "SCANS": "14782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9621100000-0c9b01b1702cf3625bac"}, "peaks": [[59.012402, 999.0], [59.015701, 63.0], [62.132301, 35.0], [62.356201, 35.0], [71.012299, 230.0], [71.645401, 35.0], [73.028099, 83.0], [73.039398, 85.0], [74.005501, 57.0], [74.023201, 79.0], [78.957298, 73.0], [85.027802, 67.0], [89.022598, 187.0], [90.370598, 37.0], [94.624397, 36.0], [99.007401, 55.0], [101.022797, 348.0], [113.022598, 204.0], [116.926598, 43.0], [119.033501, 62.0], [143.033005, 50.0], [152.994293, 107.0], [161.044098, 246.0], [164.069901, 265.0], [170.027206, 75.0], [176.987793, 59.0], [180.900208, 36.0], [187.005707, 101.0], [198.938202, 73.0], [207.911606, 41.0], [217.002197, 75.0], [222.964096, 84.0], [241.071503, 87.0], [243.090897, 80.0], [255.087097, 58.0], [267.930511, 55.0], [268.049408, 137.0], [277.819397, 38.0], [285.941498, 62.0], [328.070312, 58.0], [349.183899, 336.0], [409.150208, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 295.8275 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.852000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:9014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336322", "EXTRACTSCAN": "14783", "SCANS": "14783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4910000000-9945f192fdff327d54c0"}, "peaks": [[57.033001, 47.0], [59.012402, 544.0], [60.015701, 42.0], [71.012299, 164.0], [72.991402, 28.0], [73.027702, 22.0], [75.007202, 92.0], [82.944298, 22.0], [85.027901, 468.0], [87.007103, 38.0], [89.022697, 30.0], [95.0121, 169.0], [99.007103, 160.0], [103.002098, 83.0], [110.939301, 536.0], [112.936302, 266.0], [113.022697, 999.0], [115.001801, 36.0], [116.905403, 71.0], [117.017403, 47.0], [118.902702, 61.0], [126.9338, 73.0], [128.931198, 35.0], [129.017502, 41.0], [140.904999, 35.0], [141.015106, 717.0], [142.018402, 226.0], [142.902405, 36.0], [143.019608, 150.0], [143.031998, 20.0], [152.994202, 31.0], [157.011902, 21.0], [171.100906, 16.0], [175.022903, 235.0], [176.881699, 31.0], [178.879395, 63.0], [220.872101, 118.0], [222.868805, 225.0], [223.018295, 37.0], [224.021805, 17.0], [224.062805, 15.0], [225.023407, 22.0], [225.109406, 16.0], [258.846985, 63.0], [306.024414, 17.0], [307.026794, 18.0], [389.214386, 23.0], [432.877991, 18.0], [434.878204, 69.0], [470.853485, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:2_Col_0h:scan:9078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336323", "EXTRACTSCAN": "14784", "SCANS": "14784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9000000000-5f3533863174706213b1"}, "peaks": [[53.5327, 13.0], [55.017899, 38.0], [57.033699, 35.0], [58.004902, 18.0], [59.012798, 999.0], [59.014, 27.0], [60.764, 14.0], [61.987301, 32.0], [65.328102, 14.0], [71.012802, 521.0], [71.014397, 18.0], [72.992203, 121.0], [73.028702, 18.0], [75.007698, 28.0], [81.099503, 18.0], [82.009697, 15.0], [83.013, 19.0], [85.028503, 122.0], [87.007698, 139.0], [88.987099, 23.0], [89.0233, 91.0], [89.776703, 17.0], [95.012802, 30.0], [96.959099, 20.0], [97.028503, 18.0], [100.003197, 22.0], [101.023499, 64.0], [102.323196, 14.0], [113.023499, 60.0], [117.018402, 13.0], [119.033897, 15.0], [143.114304, 14.0], [151.616501, 13.0], [165.977997, 15.0], [193.921906, 17.0], [199.507401, 16.0], [203.7379, 17.0], [238.4095, 17.0], [245.901794, 14.0], [253.470901, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Grevillic acid (delta mass: 226.121 Da; putative annotation: N/A; putative formula: C13H22O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336324", "EXTRACTSCAN": "14785", "SCANS": "14785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1901000000-0ddb2a9ff83e2aa860c1"}, "peaks": [[50.626701, 25.0], [50.877201, 22.0], [51.2043, 25.0], [67.642799, 26.0], [75.753098, 23.0], [78.958199, 76.0], [80.114799, 26.0], [98.522697, 26.0], [99.4897, 26.0], [105.707802, 23.0], [116.927696, 62.0], [124.640999, 25.0], [132.085602, 25.0], [134.036697, 156.0], [135.044296, 361.0], [143.084396, 26.0], [158.767807, 27.0], [178.026703, 507.0], [179.034607, 999.0], [188.756607, 30.0], [194.281296, 24.0], [200.057907, 26.0], [216.808807, 32.0], [216.821594, 47.0], [219.901901, 30.0], [221.319305, 27.0], [303.506409, 58.0], [314.217987, 26.0], [317.176697, 124.0], [361.165802, 51.0], [375.241699, 34.0], [405.157288, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 48.0799 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:6796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336325", "EXTRACTSCAN": "14786", "SCANS": "14786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0539000000-6ae6c55e7f84b0bad19b"}, "peaks": [[109.031502, 30.0], [121.028503, 71.0], [123.046501, 29.0], [132.024597, 49.0], [134.033005, 24.0], [135.042404, 28.0], [136.052307, 111.0], [149.022598, 141.0], [150.031693, 277.0], [151.039093, 37.0], [155.079193, 30.0], [162.839096, 21.0], [164.047607, 31.0], [164.075302, 62.0], [165.054901, 104.0], [168.108795, 42.0], [171.104904, 43.0], [180.055405, 22.0], [185.1642, 55.0], [186.123901, 28.0], [195.064697, 173.0], [209.077194, 23.0], [213.084595, 27.0], [223.130997, 36.0], [225.133194, 158.0], [227.074905, 24.0], [229.154297, 31.0], [233.162994, 50.0], [257.079987, 20.0], [259.157288, 52.0], [269.085205, 97.0], [277.149292, 20.0], [283.087708, 120.0], [283.099915, 27.0], [283.114288, 27.0], [284.100494, 41.0], [290.179596, 21.0], [301.184906, 158.0], [311.091888, 197.0], [311.114105, 32.0], [311.169495, 21.0], [325.135986, 55.0], [331.11969, 22.0], [343.119293, 999.0], [347.212585, 57.0], [355.166504, 31.0], [391.107208, 48.0], [391.132996, 88.0], [391.157715, 68.0], [391.196503, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 60.0354 Da; putative annotation: N/A; putative formula: C6H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_62:scan:25639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336326", "EXTRACTSCAN": "14787", "SCANS": "14787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0036-0290000000-b57df21d6e156f067baf"}, "peaks": [[173.228897, 77.0], [182.0448, 169.0], [192.108795, 999.0], [206.940399, 77.0], [207.9245, 108.0], [233.050003, 968.0], [269.144104, 530.0], [276.167908, 500.0], [277.084991, 907.0], [293.13089, 615.0], [295.087585, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 74.0886 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B9:scan:936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336327", "EXTRACTSCAN": "14788", "SCANS": "14788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9401000000-1ae0e81434f2fc686113"}, "peaks": [[50.433102, 360.0], [57.582298, 389.0], [59.0131, 999.0], [60.335098, 383.0], [70.096397, 424.0], [71.013496, 728.0], [89.0242, 824.0], [90.260399, 395.0], [90.326599, 456.0], [91.0868, 502.0], [107.879402, 376.0], [113.024696, 609.0], [119.034698, 558.0], [138.549805, 485.0], [179.567703, 548.0], [222.564896, 453.0], [312.795685, 513.0], [388.938995, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 210.0899 Da; putative annotation: N/A; putative formula: C12H18O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:2111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336328", "EXTRACTSCAN": "14789", "SCANS": "14789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-9600000000-50ec3b8cac404473beef"}, "peaks": [[59.013699, 559.0], [61.867802, 24.0], [71.013901, 291.0], [73.029701, 44.0], [79.957397, 33.0], [80.6306, 24.0], [80.965302, 59.0], [85.029602, 50.0], [87.008797, 26.0], [89.024498, 568.0], [96.960197, 999.0], [97.931503, 24.0], [98.939301, 25.0], [99.926102, 43.0], [101.024498, 108.0], [103.040199, 82.0], [103.920303, 78.0], [107.803802, 26.0], [112.225098, 26.0], [113.024399, 25.0], [113.9263, 50.0], [115.040497, 27.0], [115.921097, 32.0], [116.928596, 165.0], [116.9562, 28.0], [119.035004, 84.0], [123.946602, 28.0], [125.024902, 25.0], [127.040199, 72.0], [128.035599, 144.0], [130.087204, 30.0], [132.282898, 25.0], [133.815796, 25.0], [138.056305, 96.0], [142.875198, 30.0], [145.051102, 104.0], [153.413101, 25.0], [155.151901, 27.0], [163.0616, 244.0], [163.076797, 88.0], [164.071793, 53.0], [181.087204, 167.0], [215.958801, 24.0], [218.909607, 81.0], [275.10379, 30.0], [276.857208, 30.0], [293.114685, 70.0], [344.997192, 51.0], [345.155304, 63.0], [391.161407, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 272.0892 Da; putative annotation: N/A; putative formula: C12H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RM_BESC-904-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run956:scan:633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336329", "EXTRACTSCAN": "14790", "SCANS": "14790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920100000-a947d3d78613479fe869"}, "peaks": [[59.012901, 21.0], [68.997704, 157.0], [79.956902, 29.0], [93.034401, 36.0], [95.013702, 44.0], [96.959999, 234.0], [109.029602, 40.0], [110.000999, 20.0], [121.029503, 41.0], [123.008904, 131.0], [125.024498, 128.0], [137.024307, 149.0], [138.032303, 405.0], [139.040207, 44.0], [149.024002, 64.0], [151.039795, 24.0], [153.019699, 99.0], [153.055801, 407.0], [161.0242, 61.0], [162.031601, 24.0], [163.003403, 48.0], [165.019394, 999.0], [166.026993, 42.0], [168.042801, 478.0], [175.003601, 164.0], [176.011398, 310.0], [177.019196, 128.0], [177.055099, 28.0], [178.0271, 128.0], [178.998306, 23.0], [179.034607, 78.0], [180.042892, 675.0], [181.050995, 29.0], [191.034698, 146.0], [192.042801, 448.0], [193.014206, 473.0], [193.050201, 95.0], [194.022507, 23.0], [195.066193, 660.0], [207.066101, 440.0], [208.037796, 373.0], [209.045395, 31.0], [223.061203, 833.0], [243.087006, 93.0], [345.097687, 51.0], [377.12381, 222.0], [437.148987, 21.0], [462.704315, 20.0], [467.100006, 66.0], [467.155701, 726.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 188.0776 Da; putative annotation: N/A; putative formula: C11H12N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336330", "EXTRACTSCAN": "14791", "SCANS": "14791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-e4748019854b3319f8dc"}, "peaks": [[81.033096, 23.0], [83.048698, 23.0], [85.028, 80.0], [109.028099, 11.0], [127.038803, 50.0], [133.028198, 68.0], [134.036102, 333.0], [137.0233, 19.0], [149.059692, 80.0], [155.033905, 38.0], [160.015701, 21.0], [161.023193, 11.0], [173.0448, 12.0], [175.0392, 28.0], [177.018402, 55.0], [178.026398, 72.0], [192.041901, 27.0], [193.050003, 999.0], [207.065704, 134.0], [235.060898, 17.0], [349.092712, 16.0], [366.09671, 14.0], [381.117798, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 416.368 Da; putative annotation: N/A; putative formula: C28H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096888_n:scan:2451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336331", "EXTRACTSCAN": "14792", "SCANS": "14792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg2-9212240000-a82c8c4bafc085a7e4d2"}, "peaks": [[55.721802, 361.0], [59.012299, 999.0], [63.083302, 380.0], [70.040802, 340.0], [71.012398, 487.0], [72.991501, 490.0], [78.958, 426.0], [89.022598, 570.0], [101.023003, 597.0], [131.862396, 449.0], [252.031403, 396.0], [295.227997, 463.0], [306.966095, 380.0], [317.792389, 436.0], [380.050415, 448.0], [401.509399, 433.0], [433.368988, 534.0], [501.190796, 466.0], [587.866516, 500.0], [595.424072, 903.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 397.3203 Da; putative annotation: N/A; putative formula: C24H47NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096985_n:scan:2326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336332", "EXTRACTSCAN": "14793", "SCANS": "14793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zp1-9314000000-70e50872d7f8e7541cf2"}, "peaks": [[51.053501, 207.0], [53.966702, 200.0], [59.012299, 851.0], [71.012299, 718.0], [78.0383, 321.0], [89.023003, 999.0], [94.904602, 259.0], [101.023201, 390.0], [114.452797, 254.0], [119.033501, 256.0], [157.487503, 248.0], [159.819397, 290.0], [221.085999, 218.0], [281.284088, 433.0], [326.400391, 271.0], [352.322296, 781.0], [396.309601, 629.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 136.0161 Da; putative annotation: N/A; putative formula: C7H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_52RM_BESC-56-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run797:scan:2057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336333", "EXTRACTSCAN": "14794", "SCANS": "14794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0910100000-ad8341a144728bbff547"}, "peaks": [[83.050201, 122.0], [93.034599, 79.0], [95.050301, 22.0], [101.024498, 15.0], [109.029602, 115.0], [111.045197, 277.0], [112.985703, 200.0], [113.024498, 19.0], [121.029602, 58.0], [122.037399, 24.0], [123.045197, 646.0], [124.0485, 16.0], [137.024506, 999.0], [138.027802, 172.0], [139.029099, 52.0], [139.040298, 14.0], [155.035095, 289.0], [161.045593, 51.0], [173.045593, 22.0], [187.076401, 22.0], [202.078796, 134.0], [202.101196, 14.0], [213.055801, 96.0], [231.066498, 36.0], [249.076996, 21.0], [281.066711, 16.0], [285.098114, 82.0], [293.066803, 64.0], [299.077606, 35.0], [317.088104, 29.0], [353.233612, 20.0], [405.118896, 126.0], [421.114502, 23.0], [422.117096, 16.0], [423.129089, 215.0], [449.108887, 31.0], [455.11969, 26.0], [517.171814, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 30.0472 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_B10:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336334", "EXTRACTSCAN": "14795", "SCANS": "14795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-1950000000-d54bc6a9fe3706eb4821"}, "peaks": [[59.013199, 195.0], [71.013298, 58.0], [83.049698, 94.0], [95.049797, 86.0], [97.029297, 96.0], [109.029404, 108.0], [109.065903, 126.0], [111.045898, 68.0], [115.040001, 87.0], [123.081703, 90.0], [160.463501, 60.0], [161.780304, 58.0], [163.112503, 479.0], [165.019394, 175.0], [167.845306, 67.0], [180.042603, 603.0], [180.055206, 61.0], [181.123199, 773.0], [195.030502, 133.0], [195.066299, 658.0], [207.103302, 262.0], [210.052902, 395.0], [212.496796, 63.0], [225.0401, 79.0], [225.077301, 186.0], [225.113403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 86.0483 Da; putative annotation: N/A; putative formula: C3H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336335", "EXTRACTSCAN": "14796", "SCANS": "14796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005a-9340000000-2a988d95b810295f90e0"}, "peaks": [[50.422199, 19.0], [58.0284, 28.0], [64.754303, 22.0], [75.798103, 18.0], [77.433899, 20.0], [79.951103, 44.0], [79.955902, 999.0], [80.963699, 672.0], [84.124298, 20.0], [96.958603, 168.0], [109.182098, 23.0], [112.098602, 21.0], [132.044601, 124.0], [146.060104, 43.0], [147.063797, 89.0], [158.060104, 417.0], [159.063599, 83.0], [175.0867, 22.0], [175.504898, 24.0], [212.001602, 209.0], [218.081696, 98.0], [218.100998, 292.0], [238.017395, 70.0], [255.0439, 28.0], [298.055603, 270.0], [298.138397, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 102.0318 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336336", "EXTRACTSCAN": "14797", "SCANS": "14797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o9-9320000000-26205cc152b1e823680d"}, "peaks": [[59.0126, 999.0], [64.381104, 178.0], [66.459602, 130.0], [71.012497, 398.0], [71.219902, 233.0], [72.460297, 139.0], [77.430199, 138.0], [77.934502, 119.0], [79.799202, 128.0], [79.9561, 319.0], [80.963898, 307.0], [85.028503, 334.0], [89.023201, 287.0], [92.920998, 159.0], [94.028702, 394.0], [96.9589, 182.0], [100.023003, 135.0], [101.023399, 340.0], [136.038498, 376.0], [166.050293, 699.0], [281.033508, 393.0], [281.088806, 787.0], [281.248291, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 754.2076 Da; putative annotation: N/A; putative formula: C46H34N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_GA8_01_8205:scan:351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336337", "EXTRACTSCAN": "14798", "SCANS": "14798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900400000-fed27ac39a8b77af9e3b"}, "peaks": [[107.013397, 24.0], [111.006203, 12.0], [123.0084, 269.0], [124.015503, 34.0], [125.024597, 182.0], [131.050903, 12.0], [139.003204, 35.0], [141.018295, 95.0], [145.065598, 18.0], [147.044998, 238.0], [151.003296, 309.0], [153.019394, 18.0], [161.060699, 273.0], [167.035095, 14.0], [168.005402, 44.0], [169.014206, 575.0], [189.056, 73.0], [211.024597, 102.0], [253.034103, 45.0], [313.058014, 111.0], [401.088196, 26.0], [461.109985, 999.0], [462.111511, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 398.2301 Da; putative annotation: N/A; putative formula: C21H34O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336338", "EXTRACTSCAN": "14799", "SCANS": "14799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nu3-9512000000-de8678fe2b017850581b"}, "peaks": [[55.018902, 120.0], [57.0345, 83.0], [59.014, 743.0], [59.016399, 159.0], [61.511101, 74.0], [63.867901, 78.0], [69.668701, 88.0], [71.010902, 85.0], [71.014, 999.0], [73.029297, 316.0], [83.013901, 156.0], [85.029503, 547.0], [85.4245, 90.0], [87.789497, 88.0], [91.462196, 682.0], [91.474602, 101.0], [99.008698, 113.0], [101.024498, 738.0], [103.457298, 81.0], [113.0243, 470.0], [125.987297, 104.0], [128.478699, 112.0], [131.0354, 367.0], [159.029205, 135.0], [161.0457, 884.0], [217.535599, 109.0], [230.623306, 113.0], [232.236496, 105.0], [249.706696, 105.0], [249.734695, 117.0], [275.238708, 118.0], [381.228699, 923.0], [398.401306, 108.0], [418.315613, 105.0], [470.665497, 134.0], [503.975494, 122.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 103.0629 Da; putative annotation: N/A; putative formula: C4H9NO2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run181:scan:2313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336339", "EXTRACTSCAN": "14800", "SCANS": "14800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-8920000000-b2938a07aa3454dfad1f"}, "peaks": [[54.412102, 47.0], [55.0453, 44.0], [59.013199, 175.0], [64.265701, 58.0], [65.267502, 55.0], [69.122597, 50.0], [71.013298, 612.0], [72.004601, 55.0], [73.028999, 143.0], [77.762901, 50.0], [83.013397, 87.0], [85.029099, 232.0], [89.024399, 320.0], [95.013901, 63.0], [101.024498, 999.0], [102.056, 340.0], [113.0243, 346.0], [119.035004, 163.0], [161.0457, 369.0], [226.347504, 72.0], [264.108704, 579.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 384.1265 Da; putative annotation: N/A; putative formula: C12H20N10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:5877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336340", "EXTRACTSCAN": "14801", "SCANS": "14801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9302003000-7ba3692a61a9b2451482"}, "peaks": [[51.749199, 119.0], [54.058998, 107.0], [56.315899, 125.0], [59.0131, 217.0], [71.013397, 761.0], [76.536003, 109.0], [87.008499, 253.0], [89.0242, 616.0], [93.296799, 113.0], [94.0103, 115.0], [94.123398, 131.0], [101.024399, 485.0], [113.024597, 390.0], [179.057205, 159.0], [221.064697, 158.0], [323.382904, 126.0], [327.922607, 125.0], [349.242004, 137.0], [373.238312, 120.0], [383.119293, 320.0], [435.312286, 156.0], [569.620178, 127.0], [665.212219, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 226.1208 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:29:scan:2926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336341", "EXTRACTSCAN": "14802", "SCANS": "14802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4915000000-9f9f86cdc25fef09f394"}, "peaks": [[71.014, 414.0], [72.993301, 21.0], [73.029602, 43.0], [80.851601, 17.0], [83.014297, 30.0], [85.029999, 76.0], [89.024902, 307.0], [95.014801, 25.0], [97.030197, 42.0], [101.0252, 391.0], [104.737701, 18.0], [113.025299, 182.0], [119.035599, 133.0], [143.034897, 40.0], [161.044296, 296.0], [163.111694, 549.0], [163.124695, 22.0], [179.054504, 138.0], [209.124603, 18.0], [221.066299, 93.0], [225.076904, 75.0], [299.213806, 21.0], [341.109589, 118.0], [387.115295, 32.0], [387.166412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 136.0737 Da; putative annotation: N/A; putative formula: C6H8N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:2614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336342", "EXTRACTSCAN": "14803", "SCANS": "14803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3890000000-f737eff188f840a9c383"}, "peaks": [[62.922298, 45.0], [71.014099, 178.0], [73.029701, 67.0], [74.354401, 52.0], [85.0298, 143.0], [89.451103, 49.0], [100.350304, 47.0], [101.024902, 232.0], [113.025002, 147.0], [143.035797, 60.0], [150.919296, 57.0], [153.424805, 55.0], [161.046494, 343.0], [166.893906, 54.0], [173.462997, 65.0], [173.4776, 69.0], [179.914398, 58.0], [190.577896, 55.0], [221.537903, 50.0], [249.598206, 52.0], [251.115799, 999.0], [259.460785, 59.0], [297.245514, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 579.487 Da; putative annotation: N/A; putative formula: C36H61N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "758.543000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P24_NEG:scan:8482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336343", "EXTRACTSCAN": "14804", "SCANS": "14804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-9210010300-c0623361f3a31e64968e"}, "peaks": [[53.7341, 139.0], [58.788898, 158.0], [58.888901, 139.0], [59.012501, 640.0], [68.373001, 148.0], [68.516602, 139.0], [71.012604, 368.0], [78.957603, 244.0], [84.034103, 143.0], [89.023102, 202.0], [96.7808, 586.0], [101.0233, 177.0], [113.022903, 212.0], [179.054794, 238.0], [188.280807, 148.0], [210.882599, 142.0], [211.772293, 161.0], [256.798615, 167.0], [492.444885, 151.0], [532.473389, 433.0], [647.178711, 195.0], [712.536804, 999.0], [752.279297, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 520.3613 Da; putative annotation: N/A; putative formula: C27H52O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:12483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336344", "EXTRACTSCAN": "14805", "SCANS": "14805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-9710001000-0eb850454d89cbff2424"}, "peaks": [[51.386902, 152.0], [54.5107, 151.0], [59.013199, 934.0], [60.6782, 160.0], [60.8951, 162.0], [65.012703, 156.0], [70.743896, 152.0], [71.013298, 950.0], [73.5299, 150.0], [73.918198, 145.0], [75.860497, 144.0], [83.013496, 218.0], [85.028999, 379.0], [89.024101, 525.0], [92.793701, 158.0], [97.046204, 158.0], [101.024399, 999.0], [104.447098, 164.0], [111.008904, 199.0], [112.985603, 990.0], [113.024498, 590.0], [119.034897, 212.0], [131.122101, 177.0], [155.469894, 172.0], [158.561005, 160.0], [161.0457, 242.0], [181.047699, 160.0], [209.117798, 211.0], [240.483307, 186.0], [263.656708, 179.0], [274.815704, 174.0], [425.188995, 248.0], [465.602386, 172.0], [653.41217, 553.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 630.4143 Da; putative annotation: N/A; putative formula: C38H54N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:5065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336345", "EXTRACTSCAN": "14806", "SCANS": "14806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9610000000-dbd7ef3d26b6310fd44a"}, "peaks": [[59.012699, 546.0], [64.351898, 167.0], [71.012802, 702.0], [72.794098, 181.0], [73.028297, 204.0], [74.160103, 160.0], [77.244003, 178.0], [82.726601, 162.0], [85.028603, 194.0], [86.928101, 187.0], [89.023201, 538.0], [91.040398, 161.0], [101.023598, 999.0], [113.023201, 468.0], [119.033096, 195.0], [126.944801, 158.0], [141.291794, 169.0], [161.044601, 283.0], [182.780197, 178.0], [225.138107, 466.0], [763.4599, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 596.1739 Da; putative annotation: N/A; putative formula: C33H32N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run658:scan:1952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336346", "EXTRACTSCAN": "14807", "SCANS": "14807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0901220100-284f0a7a52e41599e035"}, "peaks": [[89.0243, 50.0], [93.0345, 174.0], [99.008698, 61.0], [101.024399, 106.0], [109.029503, 135.0], [111.045197, 999.0], [113.024399, 205.0], [119.035103, 26.0], [121.029503, 198.0], [123.045197, 349.0], [125.024399, 36.0], [127.0401, 41.0], [129.055801, 33.0], [133.029602, 17.0], [137.024506, 144.0], [143.035004, 49.0], [147.045105, 20.0], [147.914398, 17.0], [147.924194, 15.0], [150.032196, 12.0], [151.0401, 12.0], [155.035095, 605.0], [159.029907, 14.0], [161.045593, 105.0], [165.055893, 29.0], [173.045593, 82.0], [173.498001, 13.0], [179.056305, 20.0], [202.078796, 259.0], [202.096695, 14.0], [202.100998, 25.0], [202.1073, 14.0], [203.056595, 13.0], [267.087585, 17.0], [305.087891, 69.0], [317.087494, 17.0], [323.098389, 424.0], [349.036011, 13.0], [411.128906, 25.0], [423.13089, 16.0], [429.140289, 180.0], [447.150787, 301.0], [461.130188, 231.0], [473.1297, 15.0], [479.140503, 246.0], [567.171997, 234.0], [585.182312, 652.0], [611.161804, 29.0], [617.171997, 156.0], [723.213318, 611.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Austdiol (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool7_20230523070717:scan:408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336347", "EXTRACTSCAN": "14808", "SCANS": "14808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-1930000000-ac61c33aa6cfde0ce9d0"}, "peaks": [[54.2551, 48.0], [59.012798, 180.0], [77.237297, 58.0], [120.995796, 54.0], [153.581207, 52.0], [173.062302, 58.0], [174.031693, 399.0], [175.039398, 999.0], [177.016403, 65.0], [189.055298, 91.0], [191.034897, 122.0], [217.049896, 409.0], [224.253403, 55.0], [224.976105, 131.0], [235.062302, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oct-7-enylpentanedioic acid (delta mass: 69.9693 Da; putative annotation: N/A; putative formula: C2H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F2C_neg:scan:2123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336348", "EXTRACTSCAN": "14809", "SCANS": "14809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0191000000-483b45d030f19533f6ad"}, "peaks": [[57.0336, 23.0], [59.012901, 41.0], [71.049103, 14.0], [97.064903, 12.0], [97.999702, 13.0], [111.080399, 10.0], [112.984901, 20.0], [163.111694, 34.0], [177.127594, 19.0], [179.143494, 260.0], [180.146805, 41.0], [205.123993, 22.0], [205.159897, 11.0], [207.102203, 29.0], [221.118103, 39.0], [223.133698, 305.0], [224.1371, 44.0], [235.135101, 11.0], [241.085693, 22.0], [249.113205, 33.0], [249.148193, 12.0], [254.175598, 12.0], [265.144806, 20.0], [267.123993, 999.0], [267.157898, 28.0], [268.127502, 180.0], [269.128815, 25.0], [269.189301, 14.0], [293.022491, 14.0], [293.108704, 27.0], [293.134399, 27.0], [311.113892, 155.0], [311.150909, 100.0], [311.18399, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-(Methoxycarbonyl)dec-9-enoic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060057:scan:2220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336349", "EXTRACTSCAN": "14810", "SCANS": "14810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0940000000-a0c1cf22499f095e9e85"}, "peaks": [[97.065903, 127.0], [98.0009, 24.0], [128.035095, 17.0], [131.509705, 13.0], [133.102005, 13.0], [149.097107, 17.0], [151.112595, 999.0], [177.091797, 30.0], [183.138794, 123.0], [195.102402, 658.0], [227.128494, 423.0], [239.091995, 263.0], [252.123703, 47.0], [253.107605, 286.0], [253.126694, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 360.1808 Da; putative annotation: N/A; putative formula: C19H28N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336350", "EXTRACTSCAN": "14811", "SCANS": "14811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kgx-9602400000-028f065e261c5ef14235"}, "peaks": [[59.014099, 787.0], [71.014099, 602.0], [73.982002, 234.0], [75.3769, 244.0], [85.0299, 269.0], [89.0252, 339.0], [101.025398, 469.0], [122.200203, 217.0], [127.742599, 243.0], [131.222, 258.0], [161.045303, 443.0], [194.960098, 237.0], [208.5634, 253.0], [331.178711, 600.0], [453.086212, 358.0], [493.230591, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 144.0226 Da; putative annotation: N/A; putative formula: C2H4N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336351", "EXTRACTSCAN": "14812", "SCANS": "14812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kfx-9602000000-73566007a63f767ae62f"}, "peaks": [[52.518299, 42.0], [56.736599, 43.0], [57.0345, 46.0], [59.011101, 75.0], [59.013901, 999.0], [67.018898, 157.0], [67.469902, 45.0], [67.801399, 49.0], [69.034599, 75.0], [71.013901, 529.0], [73.029701, 46.0], [75.008698, 168.0], [75.012604, 49.0], [81.034798, 69.0], [85.029404, 330.0], [87.008797, 107.0], [89.024597, 163.0], [91.460602, 112.0], [93.034599, 887.0], [94.3246, 49.0], [96.960197, 52.0], [99.009003, 145.0], [99.045502, 66.0], [101.024399, 148.0], [106.072899, 57.0], [106.552498, 51.0], [109.029404, 89.0], [111.008797, 489.0], [111.045197, 113.0], [112.049103, 65.0], [113.024399, 141.0], [119.035202, 61.0], [137.024094, 75.0], [144.891296, 57.0], [153.032394, 74.0], [155.035294, 73.0], [161.010101, 91.0], [173.0457, 700.0], [191.039703, 104.0], [191.056396, 890.0], [209.044998, 67.0], [217.052505, 77.0], [353.110413, 969.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 27.9938 Da; putative annotation: N/A; putative formula: CO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096893_n:scan:269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336352", "EXTRACTSCAN": "14813", "SCANS": "14813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0900000000-de3aad58dd67968dd304"}, "peaks": [[59.012299, 27.0], [83.023499, 32.0], [92.992203, 90.0], [93.032997, 22.0], [94.028099, 16.0], [95.048599, 17.0], [101.0233, 17.0], [107.0485, 20.0], [108.020401, 14.0], [108.043999, 234.0], [109.027901, 54.0], [111.007202, 40.0], [112.9842, 126.0], [113.023102, 34.0], [113.059303, 37.0], [120.019997, 77.0], [120.044601, 17.0], [121.027901, 18.0], [123.0438, 99.0], [124.014999, 15.0], [125.023102, 18.0], [133.028107, 114.0], [135.0439, 30.0], [136.9823, 274.0], [137.022797, 64.0], [137.059692, 70.0], [137.070007, 18.0], [138.031097, 35.0], [138.054703, 999.0], [139.001999, 15.0], [148.015396, 596.0], [149.019501, 31.0], [151.003098, 18.0], [151.038803, 436.0], [152.916306, 149.0], [153.017899, 50.0], [153.054398, 544.0], [154.057907, 31.0], [163.038803, 150.0], [165.018402, 14.0], [166.026001, 170.0], [179.033905, 14.0], [180.910095, 51.0], [180.972794, 44.0], [180.989197, 16.0], [181.013504, 65.0], [181.035095, 74.0], [181.049896, 230.0], [181.065598, 18.0], [181.085297, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00701 PI 36:3 (delta mass: 342.1053 Da; putative annotation: N/A; putative formula: C8H19N6O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1201.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:11115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336353", "EXTRACTSCAN": "14814", "SCANS": "14814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-0190110050-9ff6bf1b3fe514f4b28d"}, "peaks": [[90.383904, 62.0], [152.994705, 174.0], [181.123001, 76.0], [189.255493, 59.0], [192.309097, 69.0], [209.532303, 62.0], [222.998703, 74.0], [241.009201, 515.0], [244.248993, 62.0], [273.485992, 63.0], [279.229706, 571.0], [281.246704, 427.0], [415.221985, 84.0], [417.235809, 149.0], [577.271912, 90.0], [579.28772, 218.0], [859.527527, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 195.1305 Da; putative annotation: N/A; putative formula: C10H18N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336354", "EXTRACTSCAN": "14815", "SCANS": "14815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9211000000-e221b3c714f9b2a2e41c"}, "peaks": [[55.017399, 51.0], [57.033199, 154.0], [58.0364, 36.0], [59.012501, 824.0], [60.0159, 113.0], [67.017403, 22.0], [69.033096, 23.0], [71.012398, 790.0], [72.015701, 162.0], [72.991699, 233.0], [73.027901, 52.0], [75.002998, 26.0], [75.007301, 902.0], [76.010597, 105.0], [83.012299, 39.0], [85.028, 825.0], [86.031403, 231.0], [87.002197, 19.0], [87.007301, 276.0], [88.010803, 70.0], [89.022903, 124.0], [90.026398, 23.0], [95.012604, 67.0], [99.007202, 88.0], [100.010498, 39.0], [101.022697, 37.0], [103.002197, 66.0], [113.023102, 499.0], [114.026398, 213.0], [115.002296, 67.0], [116.010696, 77.0], [117.0177, 65.0], [118.0215, 20.0], [129.018402, 23.0], [139.111694, 106.0], [140.115005, 93.0], [149.132202, 23.0], [150.136093, 27.0], [157.012695, 25.0], [167.142899, 45.0], [168.1465, 72.0], [175.024002, 34.0], [193.034195, 24.0], [194.126007, 23.0], [211.132996, 180.0], [212.136795, 339.0], [226.151306, 49.0], [270.143585, 23.0], [326.169495, 26.0], [388.169312, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 266.1016 Da; putative annotation: N/A; putative formula: C11H14N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336355", "EXTRACTSCAN": "14816", "SCANS": "14816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-bdc820ed1812a738aae6"}, "peaks": [[71.016197, 55.0], [73.034203, 112.0], [89.025002, 248.0], [101.019897, 99.0], [125.0243, 73.0], [143.033493, 314.0], [149.042099, 80.0], [161.046005, 334.0], [191.0578, 999.0], [236.828201, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 344.1626 Da; putative annotation: N/A; putative formula: C20H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:1538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336356", "EXTRACTSCAN": "14817", "SCANS": "14817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9101000000-5e45b935c0917b58c06d"}, "peaks": [[59.012199, 999.0], [66.385902, 158.0], [71.012299, 825.0], [73.027901, 186.0], [80.356598, 166.0], [85.027802, 418.0], [89.023598, 160.0], [101.023201, 325.0], [167.537201, 183.0], [347.991699, 184.0], [356.327301, 176.0], [361.164703, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 288.1198 Da; putative annotation: N/A; putative formula: C17H22P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336357", "EXTRACTSCAN": "14818", "SCANS": "14818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0012-1910000000-a562946ac1deff781ad9"}, "peaks": [[59.012501, 150.0], [71.012497, 145.0], [72.991501, 23.0], [81.033096, 22.0], [83.012497, 40.0], [85.028099, 36.0], [89.023003, 99.0], [95.012497, 30.0], [97.027901, 24.0], [99.007202, 25.0], [101.023003, 79.0], [109.028198, 34.0], [111.007401, 38.0], [111.043404, 29.0], [113.022903, 59.0], [119.033401, 23.0], [121.028198, 257.0], [123.007301, 70.0], [124.990196, 80.0], [125.023003, 27.0], [125.994499, 24.0], [127.002502, 43.0], [135.043396, 31.0], [136.986893, 46.0], [137.023193, 213.0], [137.995102, 32.0], [138.030807, 28.0], [139.002304, 86.0], [139.038696, 35.0], [153.018494, 83.0], [153.054596, 396.0], [155.034103, 37.0], [166.997192, 52.0], [175.039307, 30.0], [179.034195, 27.0], [181.013199, 241.0], [182.021103, 193.0], [183.029007, 192.0], [196.037201, 72.0], [197.044693, 999.0], [211.060394, 72.0], [224.031998, 50.0], [225.039703, 135.0], [239.055695, 298.0], [269.065887, 31.0], [285.061493, 126.0], [299.076111, 56.0], [341.087402, 26.0], [453.139008, 46.0], [485.165497, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 102.0311 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336358", "EXTRACTSCAN": "14819", "SCANS": "14819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-1f0aa75647a70e0b0a11"}, "peaks": [[59.012501, 378.0], [61.535702, 79.0], [65.424301, 72.0], [68.054199, 69.0], [70.675201, 81.0], [71.012398, 603.0], [72.991501, 167.0], [73.028198, 82.0], [75.006897, 88.0], [75.7033, 71.0], [79.205902, 78.0], [79.830704, 86.0], [80.552399, 76.0], [85.028, 245.0], [87.007301, 999.0], [89.022797, 621.0], [91.799103, 258.0], [99.007301, 308.0], [101.023003, 373.0], [111.007004, 124.0], [113.023102, 361.0], [116.927399, 264.0], [119.033401, 269.0], [119.647903, 84.0], [121.492302, 75.0], [131.033203, 141.0], [137.517395, 79.0], [139.002396, 109.0], [154.500702, 94.0], [171.029999, 98.0], [179.054794, 137.0], [201.726303, 77.0], [212.259796, 76.0], [299.944794, 92.0], [300.130493, 105.0], [320.100006, 87.0], [336.524506, 87.0], [408.230103, 90.0], [408.281189, 140.0], [410.089508, 86.0], [573.169922, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 504.1136 Da; putative annotation: N/A; putative formula: C22H24N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336359", "EXTRACTSCAN": "14820", "SCANS": "14820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-7cb75d3d325131fe98d1"}, "peaks": [[117.033203, 14.0], [133.028107, 28.0], [134.036102, 25.0], [135.0439, 253.0], [137.023102, 41.0], [139.038605, 11.0], [161.0233, 66.0], [178.026505, 14.0], [179.033905, 362.0], [180.037506, 12.0], [192.041901, 11.0], [193.049698, 999.0], [194.053101, 38.0], [209.060303, 10.0], [237.055298, 31.0], [309.040192, 22.0], [311.055786, 19.0], [373.092407, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID CollisionEnergy:102040 (delta mass: 358.1261 Da; putative annotation: N/A; putative formula: C16H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336360", "EXTRACTSCAN": "14821", "SCANS": "14821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900010000-755e6f02b099e4196297"}, "peaks": [[52.341999, 47.0], [59.012501, 71.0], [71.551102, 43.0], [76.136703, 45.0], [87.313103, 49.0], [93.033203, 115.0], [93.058197, 49.0], [95.012398, 195.0], [107.012001, 59.0], [113.0224, 64.0], [121.027802, 208.0], [122.035797, 216.0], [123.007301, 502.0], [123.043503, 86.0], [125.022598, 63.0], [137.023102, 84.0], [138.030899, 83.0], [139.002502, 59.0], [149.023193, 332.0], [150.030701, 953.0], [150.080002, 49.0], [153.017807, 89.0], [153.054398, 103.0], [165.054504, 566.0], [166.996704, 156.0], [169.012207, 53.0], [179.186905, 65.0], [182.020798, 548.0], [195.065308, 682.0], [197.044495, 999.0], [239.055603, 168.0], [345.139587, 60.0], [371.673615, 58.0], [393.118591, 530.0], [476.679901, 60.0], [555.172729, 720.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 164.047 Da; putative annotation: 4-Hydroxyphenyllactic acid - 30.0 eV; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:5457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336361", "EXTRACTSCAN": "14822", "SCANS": "14822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-48eaa786488371633b27"}, "peaks": [[56.855202, 48.0], [59.013, 222.0], [71.013, 54.0], [74.624603, 52.0], [82.049599, 58.0], [82.454803, 53.0], [89.023903, 144.0], [91.912903, 77.0], [101.024101, 100.0], [109.029503, 103.0], [113.0242, 101.0], [119.050102, 280.0], [126.4394, 66.0], [135.044998, 72.0], [153.019302, 69.0], [163.039902, 999.0], [164.043396, 133.0], [169.014099, 106.0], [234.032501, 58.0], [299.078888, 77.0], [330.748291, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 192.0641 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089361:220429_DOM_Interlab_Study_neg_A5M_1:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336362", "EXTRACTSCAN": "14823", "SCANS": "14823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7925000000-7496eb6766c381fc5ce6"}, "peaks": [[57.034302, 142.0], [59.013599, 773.0], [71.013603, 598.0], [72.992798, 315.0], [73.029198, 374.0], [75.008499, 135.0], [80.964897, 136.0], [83.013603, 172.0], [83.049896, 145.0], [85.029198, 533.0], [87.008499, 211.0], [89.0242, 342.0], [96.959801, 642.0], [99.008499, 144.0], [101.024101, 999.0], [109.029297, 310.0], [111.044899, 166.0], [112.040199, 131.0], [113.024101, 516.0], [121.065697, 137.0], [123.044998, 149.0], [127.039803, 401.0], [129.019104, 183.0], [131.034698, 153.0], [137.060501, 131.0], [143.034805, 132.0], [145.0504, 274.0], [155.034805, 332.0], [161.045395, 191.0], [161.096893, 261.0], [163.061005, 159.0], [177.091904, 139.0], [179.107407, 154.0], [193.071503, 791.0], [205.0867, 286.0], [217.071198, 191.0], [221.045303, 153.0], [223.097305, 153.0], [249.076401, 183.0], [267.087097, 161.0], [267.123688, 133.0], [293.065796, 135.0], [309.1185, 202.0], [311.076691, 310.0], [311.113892, 157.0], [319.103394, 924.0], [355.027008, 165.0], [355.067413, 679.0], [355.104706, 650.0], [355.123291, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoisobutyl phthalate (delta mass: 67.9105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:5911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336363", "EXTRACTSCAN": "14824", "SCANS": "14824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-1290000000-966033fc87c9f8bcdc50"}, "peaks": [[50.9468, 18.0], [57.8316, 20.0], [59.0135, 40.0], [65.595001, 25.0], [69.034302, 29.0], [71.050201, 148.0], [77.4123, 20.0], [84.990501, 24.0], [92.064499, 40.0], [94.615402, 24.0], [121.029602, 128.0], [121.864799, 25.0], [123.081398, 27.0], [134.037506, 151.0], [136.985703, 71.0], [139.986694, 22.0], [141.054001, 106.0], [147.009598, 30.0], [149.097198, 47.0], [165.1297, 26.0], [177.092407, 96.0], [191.144104, 187.0], [192.989899, 41.0], [204.989197, 111.0], [218.9888, 103.0], [220.984802, 62.0], [221.059799, 38.0], [221.082001, 999.0], [221.116592, 46.0], [224.994995, 32.0], [243.098907, 23.0], [245.192093, 189.0], [248.978302, 272.0], [268.98111, 159.0], [269.011597, 132.0], [288.620392, 89.0], [288.99231, 475.0], [289.124786, 76.0], [289.180908, 388.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 364.2608 Da; putative annotation: N/A; putative formula: C16H37N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:12470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336364", "EXTRACTSCAN": "14825", "SCANS": "14825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07e0-9501000000-ad20fc4b77a727347ae6"}, "peaks": [[53.796101, 174.0], [56.279701, 199.0], [59.013199, 684.0], [64.242302, 189.0], [66.032997, 213.0], [66.613403, 190.0], [67.858398, 206.0], [68.908798, 190.0], [71.013397, 409.0], [78.010498, 210.0], [80.409401, 243.0], [84.821899, 237.0], [89.024101, 999.0], [101.0243, 250.0], [113.024399, 605.0], [119.035202, 269.0], [133.497192, 222.0], [134.390106, 206.0], [174.315506, 233.0], [179.056503, 567.0], [293.210999, 351.0], [315.253906, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 609.8279 Da; putative annotation: N/A; putative formula: H6N10O17S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.927000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-GM_n:scan:4035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336365", "EXTRACTSCAN": "14826", "SCANS": "14826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7960000000-357db5f3f634f3eab338"}, "peaks": [[83.013, 119.0], [85.028503, 30.0], [87.007896, 999.0], [88.011101, 31.0], [89.023598, 155.0], [96.044601, 31.0], [97.028801, 44.0], [98.060204, 51.0], [100.039597, 54.0], [101.023399, 133.0], [108.044998, 37.0], [109.028702, 37.0], [112.039803, 45.0], [113.023804, 132.0], [114.055199, 32.0], [115.003197, 23.0], [119.033798, 57.0], [122.060402, 26.0], [125.023903, 18.0], [126.055199, 141.0], [136.039597, 17.0], [138.055496, 71.0], [140.071304, 27.0], [142.050201, 191.0], [143.034103, 44.0], [150.055206, 28.0], [154.050201, 231.0], [155.053207, 25.0], [161.044907, 35.0], [168.066101, 57.0], [170.045105, 119.0], [179.054901, 35.0], [180.066193, 23.0], [194.044693, 17.0], [215.836594, 18.0], [215.857605, 30.0], [221.066299, 20.0], [222.514694, 17.0], [249.716599, 16.0], [272.076904, 18.0], [290.087891, 969.0], [291.0914, 97.0], [305.029694, 20.0], [307.151489, 17.0], [476.97049, 17.0], [564.532227, 44.0], [581.180115, 48.0], [792.535217, 35.0], [798.335876, 17.0], [902.366211, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 154.0271 Da; putative annotation: N/A; putative formula: C2H3N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336366", "EXTRACTSCAN": "14827", "SCANS": "14827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0730-6952000000-86507015e9dde22979ac"}, "peaks": [[51.743801, 100.0], [53.811798, 119.0], [59.012901, 623.0], [71.012901, 498.0], [87.007698, 212.0], [89.023201, 244.0], [96.820602, 99.0], [101.023399, 226.0], [101.716797, 95.0], [103.645302, 98.0], [109.028198, 126.0], [113.023903, 271.0], [116.0709, 196.0], [123.190002, 129.0], [125.023598, 999.0], [128.034607, 212.0], [161.044998, 349.0], [171.1017, 131.0], [221.369293, 196.0], [241.1194, 129.0], [261.093109, 139.0], [261.124512, 373.0], [271.109406, 131.0], [273.14679, 378.0], [289.119385, 365.0], [333.110596, 333.0], [333.159485, 292.0], [333.199493, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Oxohexanoic acid (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-1_IR002__017:scan:1092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336367", "EXTRACTSCAN": "14828", "SCANS": "14828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-6900000000-72fd18487771c30e19d1"}, "peaks": [[57.033199, 57.0], [83.048798, 79.0], [85.064301, 999.0], [96.098801, 55.0], [111.043701, 333.0], [118.708801, 55.0], [129.054398, 585.0], [134.316299, 48.0], [144.634995, 51.0], [155.034195, 308.0], [173.044693, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 226.1209 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1689_Naive_liver_P79_20200815054940:scan:952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336368", "EXTRACTSCAN": "14829", "SCANS": "14829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adl-3975000000-6984f0c7d87c9b088617"}, "peaks": [[66.131302, 114.0], [74.019798, 220.0], [90.168198, 93.0], [94.782097, 105.0], [128.034607, 584.0], [143.045395, 723.0], [179.045593, 260.0], [210.088196, 146.0], [234.750702, 103.0], [246.661804, 136.0], [254.077194, 253.0], [272.088196, 542.0], [288.066498, 150.0], [306.076813, 999.0], [408.77359, 111.0], [532.202087, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 203.1072 Da; putative annotation: N/A; putative formula: C9H18NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_H2:scan:1622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336369", "EXTRACTSCAN": "14830", "SCANS": "14830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-3902000000-5147e9ebecd61398da36"}, "peaks": [[57.959999, 52.0], [69.033699, 423.0], [69.820602, 54.0], [70.370598, 57.0], [78.950203, 63.0], [79.0186, 115.0], [81.033699, 86.0], [87.501404, 70.0], [97.028999, 292.0], [107.013702, 303.0], [108.021301, 76.0], [121.029297, 782.0], [125.0242, 999.0], [128.833099, 67.0], [151.003403, 684.0], [188.667801, 64.0], [193.932495, 91.0], [250.084396, 340.0], [346.438812, 75.0], [351.12439, 68.0], [372.121094, 672.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLOSE (delta mass: 546.3575 Da; putative annotation: N/A; putative formula: C26H46N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB15_A_Pseudomonas_sp_URHB0015______Run24:scan:849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336370", "EXTRACTSCAN": "14831", "SCANS": "14831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9611200000-4243641ced357280d54e"}, "peaks": [[59.012501, 999.0], [59.158798, 99.0], [62.688999, 104.0], [62.764099, 120.0], [71.012398, 122.0], [89.023003, 214.0], [101.023102, 152.0], [116.4515, 112.0], [131.033493, 619.0], [157.782593, 115.0], [165.683899, 150.0], [212.841507, 160.0], [223.069702, 125.0], [308.389313, 109.0], [385.480804, 115.0], [412.074005, 136.0], [474.071594, 119.0], [484.906097, 130.0], [635.381409, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 384.098 Da; putative annotation: N/A; putative formula: C18H25O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:4879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336371", "EXTRACTSCAN": "14832", "SCANS": "14832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0739000000-e7d6be32e3bf9827d090"}, "peaks": [[89.022797, 47.0], [101.020302, 109.0], [101.8526, 47.0], [102.055496, 47.0], [131.035095, 47.0], [143.038696, 54.0], [146.039398, 109.0], [160.894608, 47.0], [161.046097, 487.0], [179.054901, 217.0], [214.050095, 163.0], [221.0625, 47.0], [231.030807, 47.0], [236.568405, 47.0], [263.083893, 109.0], [281.0867, 109.0], [293.089813, 47.0], [304.100098, 47.0], [311.293488, 47.0], [321.021301, 47.0], [323.104614, 47.0], [341.110291, 163.0], [365.072113, 47.0], [383.084106, 999.0], [385.994293, 47.0], [396.818115, 47.0], [434.946106, 47.0], [443.037689, 47.0], [483.043915, 47.0], [545.162476, 47.0], [571.155029, 47.0], [683.215515, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 344.1833 Da; putative annotation: N/A; putative formula: C17H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:10658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336372", "EXTRACTSCAN": "14833", "SCANS": "14833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-5960000000-fcae9fefdf0b0554e392"}, "peaks": [[52.663101, 53.0], [55.224499, 53.0], [55.3825, 47.0], [59.013199, 378.0], [70.351097, 72.0], [71.013397, 77.0], [73.028999, 139.0], [85.227402, 58.0], [89.0242, 141.0], [89.544296, 57.0], [97.552597, 52.0], [101.0243, 493.0], [103.040001, 206.0], [106.5849, 57.0], [108.039803, 54.0], [113.024498, 99.0], [119.035103, 90.0], [120.294197, 56.0], [133.191498, 59.0], [133.268295, 58.0], [143.035004, 78.0], [163.061203, 490.0], [166.711502, 63.0], [180.2966, 64.0], [183.624603, 73.0], [211.133804, 999.0], [212.137802, 136.0], [251.368301, 65.0], [253.092606, 123.0], [263.15451, 67.0], [278.634308, 65.0], [493.498413, 71.0], [513.629883, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 382.2335 Da; putative annotation: N/A; putative formula: C18H34N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:4382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336373", "EXTRACTSCAN": "14834", "SCANS": "14834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9201040000-0d85d2b92dd70cf83bdf"}, "peaks": [[55.017601, 35.0], [56.196201, 31.0], [59.012402, 288.0], [69.089104, 33.0], [69.181702, 72.0], [69.185799, 245.0], [71.009499, 36.0], [71.012497, 429.0], [73.028, 141.0], [76.198502, 32.0], [80.975304, 36.0], [83.012299, 74.0], [85.028099, 137.0], [89.023003, 113.0], [95.012604, 50.0], [96.778198, 99.0], [99.007202, 74.0], [101.023102, 224.0], [113.022697, 109.0], [131.0336, 49.0], [149.043198, 56.0], [157.6483, 33.0], [161.044098, 167.0], [202.653595, 36.0], [227.718597, 36.0], [293.087891, 42.0], [327.18161, 54.0], [399.238586, 264.0], [456.844513, 34.0], [531.280579, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 117.0417 Da; putative annotation: N/A; putative formula: C4H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:4720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336374", "EXTRACTSCAN": "14835", "SCANS": "14835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-9583000000-38f0dbfb9b7d135bf1e7"}, "peaks": [[59.012299, 142.0], [61.987202, 18.0], [63.9436, 18.0], [64.951302, 59.0], [73.0392, 22.0], [74.023598, 27.0], [75.852898, 19.0], [76.021301, 24.0], [78.957397, 999.0], [80.618698, 20.0], [96.008202, 25.0], [96.967903, 359.0], [97.250702, 21.0], [100.003197, 26.0], [103.919403, 26.0], [109.015503, 71.0], [116.034203, 29.0], [117.065102, 94.0], [120.011002, 29.0], [124.005898, 24.0], [128.016495, 24.0], [130.0858, 43.0], [134.045395, 214.0], [150.978104, 37.0], [156.065903, 37.0], [162.0215, 49.0], [166.0168, 57.0], [166.085205, 52.0], [169.095795, 23.0], [173.964401, 109.0], [174.967697, 60.0], [175.960602, 22.0], [194.904007, 25.0], [210.074905, 200.0], [210.999207, 729.0], [214.001297, 196.0], [227.139099, 25.0], [259.026611, 35.0], [263.938293, 41.0], [263.992615, 74.0], [267.096985, 160.0], [268.042694, 28.0], [270.361786, 27.0], [284.122711, 102.0], [286.049011, 115.0], [303.899597, 48.0], [311.124786, 35.0], [328.148102, 113.0], [346.054504, 543.0], [346.165405, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 134.0935 Da; putative annotation: N/A; putative formula: C2H10N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336375", "EXTRACTSCAN": "14836", "SCANS": "14836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9420000000-6e4dccb61e4678ac52b0"}, "peaks": [[55.9548, 26.0], [57.033199, 46.0], [58.004299, 46.0], [58.976002, 35.0], [59.009499, 55.0], [59.012501, 956.0], [71.008598, 54.0], [71.012398, 999.0], [71.048599, 52.0], [72.135696, 30.0], [72.9916, 103.0], [73.024101, 58.0], [73.028, 506.0], [75.089401, 32.0], [80.302101, 29.0], [83.012299, 49.0], [85.028, 137.0], [85.064697, 44.0], [87.006897, 84.0], [89.023003, 868.0], [91.0383, 44.0], [97.064697, 55.0], [101.023003, 607.0], [101.059402, 429.0], [105.432198, 34.0], [113.022697, 97.0], [113.059502, 272.0], [115.075302, 69.0], [119.033699, 70.0], [121.048897, 65.0], [121.504204, 35.0], [123.138298, 34.0], [125.059402, 39.0], [130.085999, 111.0], [131.069702, 52.0], [139.075195, 87.0], [143.070099, 131.0], [161.023605, 56.0], [198.247894, 34.0], [205.107407, 63.0], [212.781006, 35.0], [223.117905, 869.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 183.9866 Da; putative annotation: N/A; putative formula: C4H8O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_56_Col_FR_6h_5ul_ddms2:scan:3502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336376", "EXTRACTSCAN": "14837", "SCANS": "14837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1950000000-efa17b25130fcc315e92"}, "peaks": [[71.012703, 237.0], [93.033401, 19.0], [115.002403, 67.0], [121.028297, 258.0], [132.020493, 12.0], [135.0439, 13.0], [147.0439, 43.0], [149.023193, 636.0], [163.038498, 18.0], [164.0466, 483.0], [179.070297, 43.0], [193.013, 30.0], [208.036606, 68.0], [223.060196, 999.0], [335.061188, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 474.1523 Da; putative annotation: N/A; putative formula: C22H22N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:11111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336377", "EXTRACTSCAN": "14838", "SCANS": "14838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-4896000000-5a2c8b5b14b51cbc69c4"}, "peaks": [[53.973598, 67.0], [54.3993, 71.0], [56.354099, 90.0], [59.666698, 71.0], [71.0131, 95.0], [71.748497, 80.0], [81.0867, 80.0], [83.049698, 166.0], [86.066399, 98.0], [91.912903, 115.0], [103.650597, 79.0], [106.282402, 87.0], [107.334602, 100.0], [109.029198, 124.0], [121.029404, 330.0], [130.385895, 85.0], [135.045105, 422.0], [142.448502, 90.0], [147.044495, 98.0], [161.024506, 115.0], [161.060898, 125.0], [181.102203, 87.0], [187.039505, 119.0], [193.449799, 93.0], [201.055801, 215.0], [203.071198, 999.0], [204.074997, 104.0], [205.0867, 538.0], [262.665894, 107.0], [274.121613, 93.0], [301.038208, 89.0], [325.108185, 644.0], [326.111206, 108.0], [327.123413, 427.0], [328.126892, 153.0], [333.699585, 96.0], [497.858093, 107.0], [521.913208, 99.0], [684.232178, 91.0], [735.319519, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic Acid (delta mass: 514.0957 Da; putative annotation: N/A; putative formula: C27H22N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:7900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336378", "EXTRACTSCAN": "14839", "SCANS": "14839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v00-2795000000-c7e0630f8cfbe3371f96"}, "peaks": [[58.277199, 58.0], [71.013199, 65.0], [75.558098, 69.0], [76.843498, 58.0], [80.180496, 66.0], [83.869301, 74.0], [86.916603, 62.0], [89.024101, 92.0], [89.669197, 58.0], [95.013802, 92.0], [99.895599, 67.0], [104.365303, 71.0], [107.014, 79.0], [109.767403, 69.0], [117.267899, 66.0], [123.008904, 193.0], [125.024399, 365.0], [133.7379, 73.0], [134.358597, 59.0], [135.193893, 66.0], [136.525803, 65.0], [138.059006, 67.0], [138.929596, 72.0], [166.998596, 201.0], [169.013901, 662.0], [191.034897, 93.0], [209.3358, 79.0], [217.013794, 140.0], [225.414597, 67.0], [229.014297, 126.0], [231.0298, 150.0], [245.009003, 148.0], [247.024704, 131.0], [255.715607, 78.0], [257.009491, 126.0], [261.004211, 213.0], [270.989502, 91.0], [273.004608, 119.0], [275.019196, 495.0], [281.354614, 69.0], [298.98349, 228.0], [299.991608, 249.0], [300.998505, 999.0], [302.002991, 196.0], [303.508087, 72.0], [336.908386, 76.0], [360.006805, 84.0], [516.778076, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylulose 5-phosphate (delta mass: 170.0078 Da; putative annotation: N/A; putative formula: C4H2N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD5-0803-NEG:scan:8350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336379", "EXTRACTSCAN": "14840", "SCANS": "14840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2239000000-0e3b5bcb1be8aa3e1336"}, "peaks": [[78.958199, 98.0], [96.9692, 216.0], [138.978897, 296.0], [168.996002, 35.0], [229.016602, 376.0], [399.018494, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 552.1426 Da; putative annotation: N/A; putative formula: C35H25N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_4:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336380", "EXTRACTSCAN": "14841", "SCANS": "14841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9400000100-53a04a436da5e8d22d8f"}, "peaks": [[55.015202, 66.0], [56.618099, 29.0], [57.0308, 53.0], [59.010101, 510.0], [69.030197, 63.0], [71.009598, 156.0], [73.025101, 89.0], [81.030403, 39.0], [81.6959, 31.0], [83.009003, 64.0], [85.024696, 615.0], [87.003899, 999.0], [93.029404, 58.0], [94.064499, 35.0], [95.008904, 226.0], [97.024399, 252.0], [98.604301, 34.0], [99.039803, 42.0], [103.035103, 79.0], [106.053101, 34.0], [109.023903, 37.0], [113.018997, 254.0], [113.162102, 39.0], [114.9981, 85.0], [127.033897, 190.0], [138.997192, 171.0], [145.0439, 57.0], [148.787903, 36.0], [155.027695, 45.0], [157.007202, 76.0], [175.016907, 462.0], [199.016403, 62.0], [217.026398, 198.0], [727.168518, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoisobutyl phthalate (delta mass: 500.2601 Da; putative annotation: N/A; putative formula: C22H40N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:3383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336381", "EXTRACTSCAN": "14842", "SCANS": "14842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2591000000-edbacf896477321c69e7"}, "peaks": [[54.737, 34.0], [55.288101, 38.0], [71.049202, 339.0], [121.028702, 181.0], [125.059799, 39.0], [134.036499, 422.0], [147.008896, 58.0], [149.096405, 104.0], [177.089996, 85.0], [214.472107, 45.0], [218.463806, 177.0], [221.058807, 75.0], [221.081604, 999.0], [227.119003, 59.0], [227.483093, 39.0], [253.096802, 68.0], [267.114502, 90.0], [273.124603, 48.0], [303.163788, 64.0], [313.118713, 119.0], [474.163605, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 108.1672 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_MOCK_48HRS_B_LIPID_040_NEG_24Jun16_Legolas_HSS-T3_A925:scan:2837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336382", "EXTRACTSCAN": "14843", "SCANS": "14843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007n-1950000000-36f11cb245b9a1515809"}, "peaks": [[58.915798, 398.0], [62.0578, 241.0], [133.054504, 220.0], [140.077606, 594.0], [156.215195, 143.0], [160.115204, 104.0], [179.192902, 301.0], [181.143402, 391.0], [183.252808, 506.0], [184.1604, 440.0], [188.250793, 111.0], [196.360199, 77.0], [197.157394, 508.0], [197.976303, 999.0], [199.034103, 190.0], [214.178604, 511.0], [223.188797, 988.0], [224.100906, 142.0], [225.203506, 455.0], [241.178101, 771.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 87.0345 Da; putative annotation: N/A; putative formula: C2H6N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_09_T10_NEG:scan:5674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336383", "EXTRACTSCAN": "14844", "SCANS": "14844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9000000000-48b631c23720545bb56e"}, "peaks": [[58.004501, 91.0], [58.004902, 135.0], [58.005299, 145.0], [58.005798, 116.0], [59.0121, 87.0], [59.012501, 232.0], [59.012901, 390.0], [59.013401, 448.0], [59.013802, 314.0], [59.014198, 163.0], [59.983501, 105.0], [59.983898, 275.0], [59.984402, 460.0], [59.984798, 522.0], [59.985298, 358.0], [59.985699, 181.0], [69.215797, 80.0], [71.012398, 213.0], [71.012901, 382.0], [71.013496, 504.0], [71.014099, 391.0], [71.014603, 224.0], [72.969002, 87.0], [72.969597, 92.0], [72.992599, 92.0], [81.792603, 80.0], [81.793297, 92.0], [85.028503, 81.0], [85.029198, 95.0], [86.022202, 112.0], [86.023003, 414.0], [86.023804, 741.0], [86.024498, 999.0], [86.025299, 805.0], [86.026001, 473.0], [86.026802, 172.0], [89.0224, 154.0], [89.023201, 348.0], [89.024002, 558.0], [89.024803, 566.0], [89.025597, 361.0], [89.026398, 168.0], [91.004097, 88.0], [117.301102, 82.0], [117.302299, 95.0], [129.024994, 79.0], [129.026398, 89.0], [141.787994, 80.0], [236.077103, 97.0], [236.080505, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clausarin (delta mass: 380.1924 Da; putative annotation: N/A; putative formula: C23H28N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_BA4_01_3246:scan:536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336384", "EXTRACTSCAN": "14845", "SCANS": "14845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-a79d0b695882b4f709b3"}, "peaks": [[309.116913, 16.0], [349.144104, 27.0], [363.161804, 16.0], [364.16571, 14.0], [379.192596, 999.0], [380.194794, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trolox (delta mass: 240.1323 Da; putative annotation: N/A; putative formula: C9H16N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_GE6_01_3224:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336385", "EXTRACTSCAN": "14846", "SCANS": "14846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-916dd0a1501df2fde05d"}, "peaks": [[175.107193, 61.0], [205.123001, 202.0], [205.392593, 16.0], [249.114197, 999.0], [488.265686, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 498.3209 Da; putative annotation: N/A; putative formula: C28H42N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336386", "EXTRACTSCAN": "14847", "SCANS": "14847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m5r-9800102000-a859181d34280067e7fc"}, "peaks": [[50.6059, 51.0], [52.929798, 62.0], [55.018101, 62.0], [59.012901, 745.0], [61.197399, 46.0], [71.013, 753.0], [71.7062, 56.0], [72.4105, 52.0], [73.028603, 316.0], [80.567596, 55.0], [83.012901, 80.0], [85.028603, 277.0], [89.023598, 406.0], [99.007896, 77.0], [99.629898, 53.0], [101.023598, 999.0], [103.0392, 134.0], [111.487, 52.0], [113.023598, 463.0], [119.034302, 191.0], [125.550797, 66.0], [129.423294, 52.0], [143.034607, 110.0], [159.029099, 127.0], [161.044907, 463.0], [163.060303, 61.0], [187.335297, 51.0], [204.154297, 52.0], [217.627197, 104.0], [217.638596, 107.0], [242.144104, 53.0], [303.331299, 66.0], [303.497894, 87.0], [439.763611, 62.0], [485.312408, 540.0], [493.044708, 59.0], [529.43689, 60.0], [631.369385, 724.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 162.0497 Da; putative annotation: N/A; putative formula: C2H6N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:7718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336387", "EXTRACTSCAN": "14848", "SCANS": "14848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-23e726bc1f546f83192b"}, "peaks": [[148.744202, 12.0], [151.003494, 12.0], [167.034393, 13.0], [173.545807, 62.0], [271.060699, 999.0], [272.064087, 78.0], [301.034302, 12.0], [313.056702, 73.0], [387.201813, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 386.1421 Da; putative annotation: N/A; putative formula: C19H32P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:5342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336388", "EXTRACTSCAN": "14849", "SCANS": "14849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9300700000-ed0bf64e3a4885ea94db"}, "peaks": [[55.018101, 14.0], [58.005299, 25.0], [59.013199, 197.0], [69.034203, 17.0], [71.0093, 15.0], [71.013298, 289.0], [72.992599, 54.0], [73.0289, 40.0], [83.013199, 33.0], [85.029099, 86.0], [87.008499, 55.0], [89.0242, 244.0], [95.013901, 20.0], [97.029503, 32.0], [99.008598, 15.0], [101.0243, 181.0], [113.024399, 82.0], [119.034798, 57.0], [125.024399, 44.0], [143.034698, 16.0], [161.045395, 28.0], [179.056305, 66.0], [221.066498, 24.0], [235.081802, 27.0], [253.094101, 11.0], [263.076691, 16.0], [415.145599, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,2',4'-Trihydroxychalcone CollisionEnergy:102040\"\" (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:2424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336389", "EXTRACTSCAN": "14850", "SCANS": "14850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-0c55c70177cc54afb9f5"}, "peaks": [[78.957603, 15.0], [83.012299, 12.0], [151.002197, 32.0], [186.940094, 82.0], [211.075394, 13.0], [213.054794, 25.0], [216.988007, 13.0], [254.926102, 32.0], [255.066101, 999.0], [282.979797, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 378.1309 Da; putative annotation: N/A; putative formula: C13H23N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097148_n:scan:667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336390", "EXTRACTSCAN": "14851", "SCANS": "14851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9634000000-7f7425c2c9a7fd03ac39"}, "peaks": [[51.105598, 176.0], [53.693501, 154.0], [59.012199, 650.0], [59.828098, 200.0], [63.469799, 171.0], [71.012299, 447.0], [71.997498, 180.0], [75.007004, 233.0], [75.076401, 179.0], [86.915703, 219.0], [88.806503, 224.0], [89.022903, 999.0], [101.023102, 357.0], [112.322304, 211.0], [113.022903, 411.0], [119.033501, 290.0], [143.034103, 218.0], [161.821396, 222.0], [179.055893, 486.0], [182.231903, 237.0], [188.162796, 234.0], [223.468094, 243.0], [227.877502, 198.0], [253.873306, 241.0], [261.612915, 212.0], [271.06131, 241.0], [286.083405, 383.0], [300.100189, 254.0], [301.107697, 966.0], [301.402496, 240.0], [331.120605, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 375.9439 Da; putative annotation: N/A; putative formula: C19H9O-1P5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336391", "EXTRACTSCAN": "14852", "SCANS": "14852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9600000000-483d80147ba8688c49b3"}, "peaks": [[59.012501, 558.0], [61.987, 642.0], [62.9627, 199.0], [71.012398, 455.0], [72.9916, 131.0], [73.028, 125.0], [75.007202, 119.0], [78.957497, 417.0], [83.012398, 110.0], [85.028, 234.0], [87.007202, 739.0], [88.038902, 126.0], [89.022903, 628.0], [92.926498, 568.0], [94.923599, 411.0], [96.958702, 999.0], [96.968102, 848.0], [100.038902, 165.0], [101.022903, 421.0], [103.002197, 87.0], [113.023003, 579.0], [113.034302, 96.0], [119.033501, 226.0], [124.005997, 469.0], [124.990097, 249.0], [129.018005, 84.0], [130.049698, 84.0], [131.033905, 119.0], [138.969696, 83.0], [143.034195, 85.0], [154.061203, 108.0], [154.9272, 165.0], [155.044998, 135.0], [161.044403, 166.0], [168.077103, 89.0], [170.044403, 89.0], [179.055801, 342.0], [191.055099, 193.0], [193.019196, 109.0], [193.037704, 103.0], [195.050903, 149.0], [198.917603, 128.0], [198.990997, 86.0], [199.036804, 595.0], [211.032898, 138.0], [221.066193, 311.0], [243.018005, 104.0], [300.039093, 145.0], [383.119293, 134.0], [539.140076, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 312.1619 Da; putative annotation: N/A; putative formula: C14H24N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087006:20200128_SSA_BF_neg_1:scan:1544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336392", "EXTRACTSCAN": "14853", "SCANS": "14853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3409000000-33c270798d41803bbe3a"}, "peaks": [[56.222801, 67.0], [56.554501, 60.0], [57.987099, 59.0], [64.729401, 55.0], [65.989098, 48.0], [66.475403, 65.0], [68.069, 58.0], [69.2267, 65.0], [71.365196, 56.0], [72.5513, 51.0], [73.016602, 59.0], [73.695198, 54.0], [82.7659, 57.0], [86.4869, 53.0], [100.5065, 68.0], [103.228798, 55.0], [103.775497, 54.0], [109.838097, 64.0], [125.123199, 67.0], [128.305496, 71.0], [133.528595, 55.0], [133.929398, 60.0], [152.432999, 57.0], [156.537903, 58.0], [159.999802, 63.0], [164.393707, 61.0], [183.005203, 193.0], [186.497192, 59.0], [223.305893, 67.0], [248.898804, 56.0], [292.429688, 65.0], [303.756104, 65.0], [311.166901, 661.0], [323.226807, 56.0], [325.182312, 999.0], [353.200806, 95.0], [362.091095, 65.0], [428.346497, 60.0], [431.3414, 66.0], [637.327271, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 629.5955 Da; putative annotation: N/A; putative formula: C35H71N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.618000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:13374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336393", "EXTRACTSCAN": "14854", "SCANS": "14854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003m-5292000030-208fd954d60e61a0a055"}, "peaks": [[71.012299, 21.0], [78.9459, 16.0], [78.957497, 556.0], [79.955902, 38.0], [80.962402, 20.0], [95.950798, 24.0], [96.958397, 720.0], [96.967903, 92.0], [101.022903, 18.0], [134.984207, 16.0], [141.015106, 104.0], [152.993896, 324.0], [153.007401, 19.0], [153.997696, 30.0], [154.998596, 26.0], [222.999207, 124.0], [224.003998, 38.0], [232.974304, 44.0], [241.0103, 535.0], [242.013596, 130.0], [243.014801, 110.0], [255.231796, 13.0], [259.020691, 54.0], [260.246796, 19.0], [261.026703, 14.0], [279.231415, 19.0], [281.248199, 17.0], [283.262207, 520.0], [284.265411, 409.0], [285.268707, 129.0], [286.273499, 30.0], [297.035889, 50.0], [298.039307, 14.0], [299.044006, 19.0], [303.230804, 108.0], [304.234192, 128.0], [305.0242, 17.0], [305.2453, 275.0], [306.249603, 179.0], [315.048187, 23.0], [327.231415, 14.0], [396.980499, 15.0], [419.253815, 49.0], [420.257202, 54.0], [421.260895, 25.0], [422.266296, 13.0], [582.309204, 43.0], [583.309204, 21.0], [584.319275, 19.0], [888.602478, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 346.0815 Da; putative annotation: N/A; putative formula: C17H10N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:11348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336394", "EXTRACTSCAN": "14855", "SCANS": "14855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5938000000-5b1e9f253b318a3fe4a4"}, "peaks": [[50.333698, 58.0], [50.804401, 43.0], [52.341499, 53.0], [53.228699, 46.0], [60.282001, 62.0], [62.651699, 78.0], [79.138802, 58.0], [83.049698, 143.0], [83.156998, 56.0], [91.913399, 101.0], [96.680397, 68.0], [96.969498, 57.0], [100.681999, 69.0], [101.129799, 68.0], [110.815903, 67.0], [110.997101, 64.0], [112.985603, 189.0], [114.209702, 58.0], [117.096802, 62.0], [121.029602, 179.0], [121.811699, 72.0], [129.069107, 64.0], [142.400803, 57.0], [142.665497, 59.0], [147.0448, 71.0], [161.060501, 81.0], [169.014404, 107.0], [191.676498, 71.0], [199.595306, 68.0], [205.0867, 402.0], [234.661896, 66.0], [273.542908, 67.0], [311.128815, 999.0], [311.301605, 64.0], [312.132294, 209.0], [488.273285, 73.0], [575.372803, 68.0], [622.72229, 73.0], [644.690613, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 176.0471 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:7703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336395", "EXTRACTSCAN": "14856", "SCANS": "14856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0931100000-f96a6d6072fc834ddf95"}, "peaks": [[54.145401, 35.0], [59.013199, 42.0], [65.774803, 37.0], [69.273102, 43.0], [117.995598, 47.0], [125.024101, 251.0], [135.0457, 58.0], [140.870605, 50.0], [144.1875, 48.0], [154.328506, 49.0], [157.842102, 45.0], [161.023895, 81.0], [168.006302, 135.0], [169.014008, 999.0], [170.017303, 116.0], [175.039993, 65.0], [180.132294, 45.0], [193.013596, 62.0], [197.104706, 44.0], [206.436707, 47.0], [211.024796, 265.0], [217.050293, 60.0], [238.072296, 65.0], [271.046204, 200.0], [272.049194, 61.0], [293.954987, 49.0], [295.046387, 80.0], [313.056702, 269.0], [355.243103, 70.0], [421.040894, 55.0], [465.066589, 219.0], [573.908875, 50.0], [583.68103, 48.0], [644.04718, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 310.2148 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336396", "EXTRACTSCAN": "14857", "SCANS": "14857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jdi-2904000000-2951139c3d0fffe91b3c"}, "peaks": [[59.012901, 72.0], [60.165199, 45.0], [63.383202, 45.0], [66.710098, 44.0], [71.013199, 155.0], [72.992401, 53.0], [73.028702, 61.0], [83.0495, 79.0], [84.685699, 50.0], [85.028801, 73.0], [85.099899, 58.0], [91.238503, 51.0], [93.034103, 321.0], [99.008301, 69.0], [101.024101, 114.0], [109.029503, 84.0], [111.044998, 999.0], [112.048302, 85.0], [112.985298, 46.0], [123.008698, 60.0], [125.0243, 324.0], [137.024307, 189.0], [137.248795, 55.0], [153.744293, 52.0], [155.034698, 268.0], [157.014206, 118.0], [169.014206, 717.0], [171.1026, 87.0], [173.045197, 831.0], [182.528702, 53.0], [185.690796, 56.0], [204.155304, 55.0], [251.165405, 112.0], [252.057999, 60.0], [275.019501, 65.0], [300.998993, 599.0], [302.002411, 88.0], [305.197388, 127.0], [309.207306, 94.0], [312.259705, 60.0], [316.033203, 197.0], [316.534912, 82.0], [327.218109, 229.0], [328.220001, 81.0], [329.233398, 158.0], [366.075592, 57.0], [377.732697, 62.0], [391.030487, 73.0], [392.038391, 90.0], [483.198792, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 102.0344 Da; putative annotation: N/A; putative formula: C3H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_20_HILICneg:scan:14245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336397", "EXTRACTSCAN": "14858", "SCANS": "14858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4k-9720040000-51f1ea0870de5f3eeee4"}, "peaks": [[47.736, 239.0], [52.327099, 261.0], [59.014198, 555.0], [71.014801, 330.0], [76.226501, 260.0], [89.024597, 386.0], [101.025299, 373.0], [112.328598, 251.0], [113.024696, 621.0], [179.057602, 368.0], [221.067703, 273.0], [232.933502, 279.0], [545.171814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 211.0276 Da; putative annotation: N/A; putative formula: C5H5N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:3424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336398", "EXTRACTSCAN": "14859", "SCANS": "14859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-9620000000-44015b807193b0038cdc"}, "peaks": [[34.967499, 999.0], [44.995399, 217.0], [45.991699, 62.0], [59.012001, 406.0], [59.737598, 62.0], [60.0149, 72.0], [61.803699, 62.0], [61.9851, 892.0], [71.008202, 72.0], [83.0177, 62.0], [86.999298, 72.0], [89.021698, 663.0], [91.842903, 62.0], [99.0065, 72.0], [101.026199, 145.0], [111.012398, 62.0], [113.021896, 289.0], [115.001198, 62.0], [119.032799, 217.0], [125.020103, 72.0], [129.024094, 72.0], [131.032104, 145.0], [143.030502, 217.0], [149.044006, 62.0], [153.018005, 62.0], [154.979996, 62.0], [159.039001, 62.0], [161.042694, 289.0], [163.878296, 62.0], [165.9375, 62.0], [169.982605, 62.0], [173.047104, 62.0], [179.060593, 289.0], [181.983597, 62.0], [183.031601, 62.0], [194.076508, 62.0], [207.057602, 72.0], [221.066605, 289.0], [231.986603, 62.0], [243.976898, 62.0], [245.073593, 62.0], [258.933289, 62.0], [263.08371, 62.0], [270.047485, 72.0], [287.960999, 62.0], [291.071991, 145.0], [318.036499, 62.0], [330.085907, 62.0], [345.066498, 217.0], [390.040894, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of esculetin (delta mass: 118.0266 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-6-439-4-S_IR02__294:scan:3152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336399", "EXTRACTSCAN": "14860", "SCANS": "14860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1900000000-417cbbb6c66f89581365"}, "peaks": [[52.4338, 40.0], [58.117401, 47.0], [59.894501, 44.0], [62.8978, 55.0], [90.2229, 56.0], [105.033302, 96.0], [127.4869, 59.0], [132.598907, 53.0], [133.028198, 999.0], [133.037506, 101.0], [149.0233, 113.0], [177.018204, 629.0], [207.064697, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 694.4206 Da; putative annotation: N/A; putative formula: C41H54N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1035.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336400", "EXTRACTSCAN": "14861", "SCANS": "14861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8901371250-5c521d4b9472f56306aa"}, "peaks": [[74.760101, 60.0], [82.918098, 66.0], [85.028297, 226.0], [89.023399, 713.0], [92.926804, 455.0], [95.012604, 122.0], [97.052101, 82.0], [101.023598, 403.0], [113.023399, 821.0], [119.034401, 129.0], [125.022903, 103.0], [142.026093, 151.0], [143.033493, 244.0], [161.044205, 191.0], [161.534393, 73.0], [197.080399, 70.0], [303.144287, 256.0], [415.322113, 343.0], [416.326111, 339.0], [417.326111, 234.0], [513.345581, 129.0], [541.356506, 153.0], [542.359802, 181.0], [543.360474, 153.0], [559.368713, 327.0], [560.36908, 412.0], [561.370911, 414.0], [578.381226, 143.0], [692.41217, 146.0], [693.412292, 338.0], [710.423096, 130.0], [711.423096, 221.0], [722.418518, 119.0], [723.422424, 156.0], [871.465088, 165.0], [872.470886, 273.0], [873.475525, 999.0], [998.885193, 68.0], [1035.530518, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 120.0574 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-2-420_IR02_032:scan:552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336401", "EXTRACTSCAN": "14862", "SCANS": "14862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-5970000000-3721e2b2babb84afaad9"}, "peaks": [[53.965302, 21.0], [59.013199, 101.0], [71.013397, 321.0], [73.029099, 312.0], [85.029198, 148.0], [88.888298, 22.0], [89.0242, 40.0], [97.029404, 111.0], [101.024498, 361.0], [103.0401, 86.0], [110.336098, 23.0], [113.024399, 67.0], [115.0401, 115.0], [120.939697, 25.0], [122.927498, 25.0], [127.040199, 34.0], [131.034698, 31.0], [137.063202, 22.0], [145.5289, 28.0], [155.810303, 25.0], [161.045502, 38.0], [163.061203, 999.0], [199.552597, 30.0], [283.118286, 588.0], [283.147308, 47.0], [283.264099, 854.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE 5'-DIPHOSPHATE (delta mass: 236.0779 Da; putative annotation: N/A; putative formula: C15H12N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_H1-H12_NEG:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336402", "EXTRACTSCAN": "14863", "SCANS": "14863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-3967400000-54cf354fce9d334b70b7"}, "peaks": [[78.958603, 381.0], [96.969002, 149.0], [135.030502, 556.0], [135.036499, 11.0], [136.033707, 26.0], [158.924606, 704.0], [173.517899, 20.0], [173.527405, 35.0], [174.979401, 141.0], [176.934799, 28.0], [192.990097, 59.0], [211.000504, 51.0], [214.996399, 11.0], [254.945206, 27.0], [272.956207, 999.0], [273.959595, 32.0], [290.966797, 26.0], [329.005096, 10.0], [329.028107, 933.0], [330.030792, 80.0], [347.038513, 243.0], [348.039612, 10.0], [408.994202, 454.0], [409.997498, 30.0], [427.0047, 263.0], [428.006989, 10.0], [541.036072, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 94.0059 Da; putative annotation: N/A; putative formula: C5H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E12:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336403", "EXTRACTSCAN": "14864", "SCANS": "14864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-2950000000-c38106712d3fb5dbd4ca"}, "peaks": [[51.0578, 95.0], [52.3936, 98.0], [53.279999, 114.0], [53.815701, 108.0], [53.8386, 110.0], [85.029099, 132.0], [89.024002, 155.0], [97.029099, 170.0], [99.156502, 131.0], [109.029503, 487.0], [112.985901, 185.0], [125.024399, 318.0], [137.024597, 231.0], [151.039795, 230.0], [165.019104, 198.0], [173.059998, 128.0], [179.035202, 300.0], [184.976501, 212.0], [187.039993, 191.0], [195.066193, 999.0], [203.071899, 196.0], [205.050598, 199.0], [245.083099, 647.0], [267.07959, 138.0], [289.070892, 959.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 633.6053 Da; putative annotation: N/A; putative formula: C41H79NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "812.661000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_750_850:scan:3750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336404", "EXTRACTSCAN": "14865", "SCANS": "14865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cni-9430000000-023639b5a2da6d3f06be"}, "peaks": [[57.409901, 44.0], [57.986401, 44.0], [59.013, 999.0], [64.578003, 44.0], [66.084, 39.0], [68.995003, 582.0], [71.0131, 595.0], [78.958504, 582.0], [87.0075, 45.0], [89.024002, 874.0], [92.085197, 134.0], [96.875099, 44.0], [101.024399, 449.0], [112.985802, 659.0], [113.024498, 199.0], [119.035301, 322.0], [124.362198, 38.0], [138.907501, 47.0], [140.011703, 72.0], [152.995499, 182.0], [217.356094, 49.0], [248.740005, 48.0], [277.215912, 86.0], [279.23349, 354.0], [280.265106, 61.0], [281.248993, 562.0], [282.251312, 78.0], [283.264008, 270.0], [284.267487, 71.0], [305.247711, 213.0], [356.630005, 51.0], [400.378906, 54.0], [419.257111, 57.0], [452.39209, 52.0], [632.598022, 290.0], [633.603271, 99.0], [744.593384, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_18:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-9-en-1-yl)oxy)propan-2-yl oleate (delta mass: 787.61 Da; putative annotation: N/A; putative formula: C43H85N3O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1516.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC28_MSMS_950_2000:scan:3571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336405", "EXTRACTSCAN": "14866", "SCANS": "14866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0060000900-6b851b8d74a7dc8bd820"}, "peaks": [[140.011993, 21.0], [281.248688, 767.0], [282.252106, 83.0], [283.263306, 32.0], [309.280212, 29.0], [446.309296, 17.0], [464.314606, 33.0], [726.547607, 16.0], [727.544312, 16.0], [728.561096, 999.0], [729.56543, 261.0], [758.571472, 19.0], [1516.169922, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Quinolinediol (delta mass: 15.994 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-rf:scan:672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336406", "EXTRACTSCAN": "14867", "SCANS": "14867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-ea33232b0d02ae200571"}, "peaks": [[42.997501, 48.0], [44.993198, 41.0], [58.000401, 41.0], [59.009701, 321.0], [59.605, 41.0], [61.990501, 48.0], [68.024002, 41.0], [69.0327, 41.0], [71.991096, 41.0], [77.030998, 41.0], [77.967499, 48.0], [78.963501, 41.0], [79.951897, 95.0], [80.956596, 48.0], [88.058197, 41.0], [89.016899, 48.0], [90.0075, 48.0], [91.0411, 41.0], [94.0233, 41.0], [96.952599, 41.0], [103.044197, 48.0], [104.0467, 95.0], [116.933403, 48.0], [118.028702, 48.0], [120.043404, 95.0], [129.035095, 41.0], [130.025208, 41.0], [131.0336, 190.0], [131.648804, 41.0], [132.042603, 143.0], [133.029495, 48.0], [134.015305, 95.0], [134.189407, 41.0], [135.032394, 41.0], [139.929703, 48.0], [142.018799, 48.0], [143.102798, 48.0], [144.040802, 41.0], [147.024704, 95.0], [148.040405, 48.0], [157.930099, 48.0], [159.028793, 143.0], [160.037003, 999.0], [160.898697, 48.0], [161.037796, 48.0], [163.0522, 41.0], [163.237106, 41.0], [175.0242, 143.0], [176.037094, 95.0], [176.173203, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Noroxymorphone (delta mass: 3.3915 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S043:scan:3273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336407", "EXTRACTSCAN": "14868", "SCANS": "14868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-b0cb8db2325d7d199cfd"}, "peaks": [[109.037003, 108.0], [115.043198, 41.0], [133.051895, 119.0], [165.107697, 66.0], [167.020294, 182.0], [227.104507, 311.0], [268.09201, 85.0], [283.029907, 87.0], [286.103485, 999.0], [288.050415, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 221.0823 Da; putative annotation: N/A; putative formula: C9H20NO-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336408", "EXTRACTSCAN": "14869", "SCANS": "14869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1591000000-fe18f389a0d1068f9eb9"}, "peaks": [[71.015198, 79.0], [88.043503, 147.0], [89.024696, 133.0], [101.023804, 63.0], [119.036003, 205.0], [143.0336, 150.0], [161.048706, 119.0], [179.051498, 419.0], [219.098495, 139.0], [220.066498, 46.0], [220.083694, 999.0], [220.102493, 93.0], [221.062805, 93.0], [221.093201, 279.0], [341.099091, 87.0], [341.116791, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 81.0196 Da; putative annotation: N/A; putative formula: H-1N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "148.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B4_Hilic_neg:scan:5492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336409", "EXTRACTSCAN": "14870", "SCANS": "14870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-8900000000-ab2f718ed86007bf86c4"}, "peaks": [[65.011803, 150.0], [65.017601, 181.0], [65.997803, 728.0], [67.030998, 794.0], [82.025398, 135.0], [85.031197, 69.0], [106.040703, 461.0], [121.039101, 328.0], [131.042892, 342.0], [148.053101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 26.4903 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.542000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C4_Hilic_neg:scan:6792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336410", "EXTRACTSCAN": "14871", "SCANS": "14871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-6900000000-a6cacee2af7145aeff0c"}, "peaks": [[61.9869, 182.0], [61.994301, 74.0], [64.020401, 35.0], [65.012901, 281.0], [65.998596, 289.0], [66.029701, 81.0], [67.029297, 275.0], [68.014198, 21.0], [78.962601, 177.0], [81.046097, 101.0], [82.040703, 158.0], [90.015404, 160.0], [91.030296, 606.0], [92.025497, 149.0], [96.972298, 49.0], [99.968498, 25.0], [100.924202, 382.0], [106.043999, 468.0], [107.019402, 26.0], [115.032997, 134.0], [116.027496, 107.0], [116.927597, 54.0], [117.929497, 359.0], [118.041, 210.0], [120.036797, 143.0], [133.036407, 230.0], [133.050705, 999.0], [144.039993, 179.0], [159.891907, 315.0], [160.027603, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 26.8481 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C4_Hilic_neg:scan:7514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336411", "EXTRACTSCAN": "14872", "SCANS": "14872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-6900000000-87ffb3c7b522cae82249"}, "peaks": [[61.988701, 177.0], [64.018303, 28.0], [65.015198, 244.0], [65.998497, 217.0], [66.009598, 178.0], [67.0298, 78.0], [68.012497, 78.0], [77.015297, 52.0], [78.959, 74.0], [80.962502, 230.0], [81.0438, 101.0], [82.039597, 167.0], [89.013702, 168.0], [90.015297, 158.0], [91.010101, 34.0], [91.028297, 430.0], [92.016701, 108.0], [92.031898, 57.0], [95.025002, 35.0], [96.966003, 35.0], [99.927002, 47.0], [99.975403, 83.0], [100.9282, 83.0], [105.042397, 128.0], [106.007797, 37.0], [106.042603, 250.0], [115.027199, 64.0], [116.029602, 38.0], [116.930496, 64.0], [117.928802, 303.0], [118.029297, 64.0], [118.049103, 90.0], [119.021004, 110.0], [119.029198, 71.0], [119.040497, 39.0], [120.0168, 39.0], [120.037498, 136.0], [130.039505, 68.0], [130.046906, 41.0], [132.035095, 41.0], [132.056503, 41.0], [133.045807, 999.0], [142.048294, 42.0], [145.028503, 107.0], [145.035004, 29.0], [159.890594, 458.0], [159.945496, 180.0], [160.042496, 150.0], [160.060303, 60.0], [160.0905, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 268.1276 Da; putative annotation: N/A; putative formula: C12H21N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098448_n:scan:921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336412", "EXTRACTSCAN": "14873", "SCANS": "14873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-7790001000-e3a5ef1050b684c0645f"}, "peaks": [[59.009602, 81.0], [59.012402, 999.0], [67.292, 40.0], [71.012299, 135.0], [81.069298, 53.0], [85.8349, 49.0], [87.007301, 48.0], [89.022697, 67.0], [94.131104, 47.0], [101.022903, 124.0], [101.422997, 43.0], [102.960197, 48.0], [103.038498, 85.0], [109.064301, 57.0], [113.023003, 78.0], [115.038597, 59.0], [120.235497, 45.0], [121.992599, 50.0], [131.033295, 79.0], [143.033493, 61.0], [147.0439, 115.0], [150.1073, 57.0], [159.065399, 121.0], [163.060593, 54.0], [163.111603, 106.0], [165.054703, 482.0], [169.072006, 53.0], [205.071396, 103.0], [205.123795, 57.0], [211.351898, 52.0], [223.133698, 478.0], [241.145096, 258.0], [267.124298, 76.0], [285.134888, 927.0], [369.843506, 57.0], [449.144714, 66.0], [518.728577, 53.0], [536.061279, 61.0], [611.257629, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 270.0737 Da; putative annotation: N/A; putative formula: C12H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_1RM_BESC-13-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run804:scan:5010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336413", "EXTRACTSCAN": "14874", "SCANS": "14874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9705000000-f5f579a3442155e611dd"}, "peaks": [[58.005299, 47.0], [59.013199, 356.0], [71.013397, 403.0], [72.992599, 68.0], [83.013298, 18.0], [85.029099, 68.0], [87.0084, 34.0], [89.024101, 532.0], [95.013702, 37.0], [99.008499, 11.0], [101.024399, 515.0], [113.024399, 217.0], [119.034897, 332.0], [121.029503, 18.0], [131.034607, 18.0], [135.045197, 10.0], [149.0457, 12.0], [153.055603, 96.0], [179.035202, 104.0], [179.051697, 15.0], [197.045303, 35.0], [359.098114, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 162.0528 Da; putative annotation: D-(-)-Tagatose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336414", "EXTRACTSCAN": "14875", "SCANS": "14875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-6d935d94d089821a550f"}, "peaks": [[71.0112, 106.0], [71.011803, 189.0], [71.012398, 259.0], [71.012901, 216.0], [71.013496, 129.0], [73.027901, 110.0], [73.028397, 108.0], [89.021599, 94.0], [89.0224, 164.0], [89.023201, 213.0], [89.024002, 163.0], [89.024803, 93.0], [97.0271, 125.0], [97.028, 169.0], [97.0289, 138.0], [97.0298, 83.0], [101.021004, 186.0], [101.022003, 346.0], [101.022903, 489.0], [101.023903, 417.0], [101.024902, 249.0], [101.025803, 95.0], [113.020599, 186.0], [113.021698, 359.0], [113.022903, 527.0], [113.024002, 479.0], [113.025101, 296.0], [113.026299, 127.0], [119.033096, 86.0], [119.034302, 91.0], [143.031204, 94.0], [143.032806, 156.0], [143.034393, 174.0], [143.036102, 120.0], [161.037994, 88.0], [161.039902, 329.0], [161.041901, 660.0], [161.043793, 999.0], [161.0457, 950.0], [161.047699, 599.0], [161.049606, 274.0], [179.050201, 111.0], [179.052505, 212.0], [179.054794, 307.0], [179.057007, 269.0], [179.059296, 163.0], [263.0755, 94.0], [263.079498, 95.0], [545.172302, 112.0], [545.184387, 93.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 174.0557 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336415", "EXTRACTSCAN": "14876", "SCANS": "14876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-8920000000-184798d83324f7c7f5d8"}, "peaks": [[57.033501, 185.0], [58.028702, 138.0], [59.012798, 849.0], [71.012802, 826.0], [72.991997, 257.0], [73.028503, 307.0], [78.958, 222.0], [79.9562, 124.0], [80.964203, 384.0], [81.033401, 121.0], [83.012703, 192.0], [85.028503, 658.0], [87.007797, 461.0], [89.023399, 289.0], [96.959198, 127.0], [97.028503, 258.0], [99.007599, 172.0], [101.023399, 999.0], [103.919098, 166.0], [109.028397, 202.0], [110.023598, 235.0], [111.044098, 128.0], [112.039299, 246.0], [113.023499, 562.0], [115.919403, 125.0], [124.039398, 213.0], [125.023499, 133.0], [126.055, 125.0], [127.039001, 161.0], [129.018204, 228.0], [138.055405, 269.0], [139.039093, 157.0], [143.034103, 137.0], [146.937698, 178.0], [161.045303, 271.0], [162.091705, 155.0], [164.070206, 147.0], [165.054901, 126.0], [176.071198, 122.0], [177.076294, 295.0], [183.065796, 218.0], [189.091797, 132.0], [206.081696, 164.0], [206.118393, 145.0], [249.089005, 121.0], [249.124893, 166.0], [261.890808, 386.0], [279.901215, 126.0], [293.116791, 259.0], [294.097504, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 412.1731 Da; putative annotation: Phenethyl rutinoside; putative formula: C20H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_D11:scan:822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336416", "EXTRACTSCAN": "14877", "SCANS": "14877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-5930000000-cb618fdb2a6e1b351b3b"}, "peaks": [[50.446899, 77.0], [54.362499, 80.0], [56.788898, 98.0], [58.785, 87.0], [59.013199, 584.0], [61.239101, 86.0], [62.963299, 85.0], [71.013199, 127.0], [73.0289, 310.0], [76.797096, 94.0], [79.023903, 83.0], [84.3386, 88.0], [89.024101, 311.0], [101.0242, 999.0], [103.040001, 394.0], [109.028603, 89.0], [118.402397, 94.0], [119.034798, 160.0], [131.035706, 101.0], [133.014404, 202.0], [143.035202, 218.0], [154.516006, 96.0], [157.753601, 103.0], [161.097504, 120.0], [163.061096, 848.0], [168.335999, 99.0], [179.108307, 168.0], [205.071396, 288.0], [205.088501, 152.0], [223.098602, 134.0], [232.483597, 124.0], [267.124207, 600.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 388.1364 Da; putative annotation: 8-Acetylharpagide; putative formula: C17H24O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G5:scan:691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336417", "EXTRACTSCAN": "14878", "SCANS": "14878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9400000000-c59376cfb38ee01e25d9"}, "peaks": [[59.0131, 671.0], [66.372498, 189.0], [71.013199, 608.0], [85.029198, 227.0], [89.0242, 999.0], [95.173203, 223.0], [125.024597, 348.0], [131.034897, 305.0], [145.841003, 222.0], [149.044495, 239.0], [169.665298, 208.0], [217.260605, 247.0], [514.64032, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benserazide (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336418", "EXTRACTSCAN": "14879", "SCANS": "14879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2691000000-b5b5c30be32e16735cb6"}, "peaks": [[55.317001, 18.0], [59.276798, 22.0], [66.845901, 18.0], [68.002998, 20.0], [69.262199, 18.0], [71.421997, 21.0], [74.024597, 241.0], [82.029602, 38.0], [110.024399, 24.0], [112.355698, 22.0], [118.050598, 49.0], [127.051201, 232.0], [137.071594, 33.0], [141.066895, 86.0], [144.703506, 23.0], [144.867798, 24.0], [153.0672, 21.0], [181.061905, 322.0], [194.093704, 119.0], [199.072906, 117.0], [202.093094, 23.0], [204.2379, 24.0], [211.054703, 24.0], [212.104294, 273.0], [238.119598, 46.0], [256.066803, 40.0], [256.094086, 999.0], [256.122314, 38.0], [274.247009, 23.0], [300.119202, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 699.5414 Da; putative annotation: N/A; putative formula: C39H69N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "938.624000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P14:scan:24783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336419", "EXTRACTSCAN": "14880", "SCANS": "14880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0020000190-39c61d0f5e90457bd9a9"}, "peaks": [[113.147301, 133.0], [179.7379, 133.0], [221.077698, 892.0], [346.429993, 133.0], [488.32019, 133.0], [526.819092, 133.0], [579.071106, 133.0], [761.427185, 480.0], [828.586304, 133.0], [892.387573, 293.0], [892.620178, 999.0], [893.631714, 440.0], [894.619995, 799.0], [896.20813, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 74.0274 Da; putative annotation: N/A; putative formula: C5H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336420", "EXTRACTSCAN": "14881", "SCANS": "14881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-9434000000-1118f1de36032e8a801d"}, "peaks": [[65.871803, 82.0], [71.012703, 79.0], [78.957802, 999.0], [78.984703, 76.0], [80.964104, 321.0], [84.496002, 65.0], [86.684601, 76.0], [87.007301, 81.0], [89.205399, 74.0], [90.386803, 64.0], [93.839401, 64.0], [94.979797, 155.0], [96.968597, 165.0], [103.303596, 77.0], [113.023499, 77.0], [124.156197, 75.0], [127.039101, 93.0], [150.628494, 79.0], [151.9254, 76.0], [152.985703, 108.0], [152.994995, 228.0], [158.701401, 72.0], [164.985992, 141.0], [187.497696, 87.0], [191.389893, 73.0], [198.531296, 78.0], [203.725403, 101.0], [220.826797, 178.0], [220.840302, 433.0], [225.007507, 248.0], [316.729187, 82.0], [317.054504, 984.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 402.2971 Da; putative annotation: N/A; putative formula: C26H44O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:12256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336421", "EXTRACTSCAN": "14882", "SCANS": "14882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9801020000-0bc4728ed3f364af8841"}, "peaks": [[50.277901, 148.0], [54.7766, 169.0], [59.013, 563.0], [60.269402, 201.0], [62.342999, 190.0], [65.521202, 180.0], [67.901802, 168.0], [71.0131, 476.0], [73.0289, 257.0], [83.373199, 194.0], [85.1315, 253.0], [89.024002, 464.0], [91.121101, 206.0], [91.914299, 424.0], [92.378197, 199.0], [101.024101, 737.0], [109.697601, 193.0], [112.546799, 198.0], [112.985497, 373.0], [113.024399, 461.0], [119.035004, 313.0], [133.044006, 243.0], [135.299103, 221.0], [156.848602, 227.0], [167.046997, 212.0], [169.014099, 474.0], [196.743103, 209.0], [264.795502, 198.0], [316.275696, 225.0], [345.299591, 454.0], [387.783112, 207.0], [417.134796, 222.0], [507.352814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAXIFOLIN CollisionEnergy:102040 (delta mass: 246.1103 Da; putative annotation: N/A; putative formula: C11H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:9914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336422", "EXTRACTSCAN": "14883", "SCANS": "14883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1931000000-296100ae7c2222f1fe11"}, "peaks": [[50.088699, 37.0], [56.492298, 37.0], [59.1506, 38.0], [59.450298, 40.0], [59.8624, 37.0], [60.0518, 38.0], [66.957901, 54.0], [77.405502, 45.0], [84.7985, 52.0], [89.024002, 85.0], [91.913803, 113.0], [100.626404, 50.0], [101.737602, 50.0], [102.3554, 54.0], [110.575104, 43.0], [125.0243, 999.0], [125.532997, 43.0], [128.650497, 61.0], [135.044998, 69.0], [137.024704, 63.0], [149.024506, 136.0], [151.003494, 297.0], [153.019302, 211.0], [167.034805, 55.0], [168.782104, 57.0], [169.014206, 76.0], [175.003296, 74.0], [175.039993, 100.0], [177.019302, 273.0], [178.998596, 205.0], [181.014404, 178.0], [182.017593, 55.0], [199.040298, 60.0], [205.086899, 48.0], [217.050201, 64.0], [219.029099, 58.0], [241.051102, 88.0], [259.060791, 64.0], [275.056488, 196.0], [285.040588, 594.0], [286.044708, 72.0], [299.056213, 57.0], [303.050598, 449.0], [303.064911, 55.0], [304.053406, 83.0], [315.338013, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 169.0532 Da; putative annotation: N/A; putative formula: C4H7N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_O:scan:1008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336423", "EXTRACTSCAN": "14884", "SCANS": "14884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4944000000-eeb96c33db752f67e7f0"}, "peaks": [[55.604801, 31.0], [55.685699, 32.0], [55.961899, 27.0], [59.013302, 149.0], [63.6549, 28.0], [67.707397, 36.0], [71.013298, 55.0], [72.992699, 157.0], [73.029099, 42.0], [76.0821, 35.0], [79.957001, 135.0], [83.049797, 33.0], [85.028999, 183.0], [89.0242, 73.0], [96.960098, 39.0], [100.700401, 33.0], [101.024498, 46.0], [103.0037, 59.0], [106.9813, 42.0], [113.024803, 484.0], [124.007301, 254.0], [125.236603, 39.0], [131.035507, 76.0], [142.065994, 40.0], [149.084106, 29.0], [158.979401, 44.0], [162.0233, 128.0], [164.927704, 71.0], [173.925598, 37.0], [175.025696, 63.0], [185.118896, 189.0], [186.055695, 38.0], [193.035599, 638.0], [195.0233, 42.0], [222.044296, 359.0], [233.121704, 39.0], [239.480194, 49.0], [262.058807, 54.0], [268.011292, 44.0], [268.039001, 188.0], [283.061401, 441.0], [293.145691, 44.0], [352.6297, 36.0], [361.221588, 51.0], [362.1651, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 826.1388 Da; putative annotation: N/A; putative formula: C36H35N4O13PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336424", "EXTRACTSCAN": "14885", "SCANS": "14885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-7927230200-18f8cba6b6f6a2d649f5"}, "peaks": [[69.034599, 38.0], [71.014, 443.0], [72.993401, 39.0], [73.029503, 65.0], [78.959297, 76.0], [79.639999, 26.0], [81.034401, 29.0], [83.014198, 70.0], [85.029503, 133.0], [89.024498, 178.0], [95.014, 41.0], [97.029701, 87.0], [101.024399, 283.0], [113.0242, 133.0], [119.035301, 33.0], [125.0243, 58.0], [131.035599, 34.0], [143.035004, 69.0], [156.945602, 37.0], [161.045303, 492.0], [179.050797, 257.0], [221.045593, 159.0], [222.550507, 31.0], [263.040802, 77.0], [281.049805, 47.0], [327.227112, 28.0], [341.062286, 107.0], [351.224213, 28.0], [383.008606, 32.0], [383.022705, 17.0], [383.066498, 999.0], [406.7883, 28.0], [425.069885, 49.0], [436.174286, 34.0], [443.078705, 41.0], [485.085114, 211.0], [545.008606, 32.0], [545.094482, 390.0], [587.104919, 56.0], [619.032471, 31.0], [707.136902, 311.0], [765.975586, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 82.0028 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:4346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336425", "EXTRACTSCAN": "14886", "SCANS": "14886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-97fefc569d295de94ea7"}, "peaks": [[57.033901, 10.0], [58.005299, 15.0], [59.013199, 158.0], [69.033997, 23.0], [71.013199, 28.0], [72.992599, 32.0], [83.013702, 20.0], [85.029198, 65.0], [101.024498, 18.0], [129.018799, 10.0], [131.035004, 161.0], [149.045593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"6-amino-3-ethyl-4-(4-hydroxy-3,5-dimethoxyphenyl)-4H-pyrano[3,2-d]pyrazole-5-c arbonitrile CollisionEnergy:102040\"\" (delta mass: 196.0695 Da; putative annotation: N/A; putative formula: C5H12N2O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No1_EtOH_62_1_740_sub:scan:2232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336426", "EXTRACTSCAN": "14887", "SCANS": "14887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-1249100000-750feba7916b776a3c32"}, "peaks": [[59.013, 129.0], [81.780899, 129.0], [89.023102, 289.0], [100.231102, 95.0], [131.029007, 69.0], [149.046799, 712.0], [191.047302, 69.0], [232.169907, 123.0], [242.807999, 133.0], [248.6521, 75.0], [253.508896, 73.0], [255.102402, 67.0], [257.110687, 73.0], [257.496613, 142.0], [264.596497, 192.0], [270.123108, 85.0], [270.796387, 65.0], [272.05011, 101.0], [276.973389, 95.0], [289.519104, 83.0], [293.044189, 91.0], [295.096985, 101.0], [298.076813, 111.0], [310.750305, 113.0], [311.095093, 271.0], [311.140289, 65.0], [312.086304, 93.0], [312.166992, 83.0], [314.933014, 77.0], [325.109985, 99.0], [325.226196, 89.0], [326.109497, 406.0], [326.227509, 107.0], [326.249786, 142.0], [326.461395, 103.0], [327.101501, 135.0], [328.147888, 79.0], [330.119904, 75.0], [341.13501, 999.0], [341.190887, 166.0], [341.512512, 67.0], [342.139313, 67.0], [342.251709, 81.0], [343.146912, 65.0], [358.089813, 69.0], [432.830811, 91.0], [437.078705, 73.0], [472.808411, 87.0], [482.740692, 121.0], [492.837189, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 133.0375 Da; putative annotation: N/A; putative formula: C4H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F7:scan:1471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336427", "EXTRACTSCAN": "14888", "SCANS": "14888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9100000000-9a5cb331bf747066c836"}, "peaks": [[53.7948, 85.0], [59.0131, 679.0], [61.608799, 86.0], [71.013298, 596.0], [71.9897, 92.0], [73.005898, 77.0], [85.931297, 87.0], [89.024002, 999.0], [89.156998, 98.0], [101.024002, 140.0], [109.842796, 82.0], [113.024902, 158.0], [119.034798, 97.0], [179.056702, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 675.6517 Da; putative annotation: N/A; putative formula: C44H85NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.708000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336428", "EXTRACTSCAN": "14889", "SCANS": "14889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4800003090-4b9d9da72fcc814db843"}, "peaks": [[71.012497, 139.0], [87.0075, 16.0], [89.023201, 393.0], [101.0233, 233.0], [113.023399, 111.0], [119.033997, 200.0], [131.034103, 32.0], [143.034195, 69.0], [149.0448, 27.0], [161.0448, 75.0], [179.055405, 186.0], [309.278503, 35.0], [365.339813, 19.0], [383.35141, 16.0], [411.382385, 14.0], [674.644592, 324.0], [692.654785, 39.0], [786.63678, 29.0], [794.571899, 11.0], [808.66748, 14.0], [854.708191, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Ferulic acid (delta mass: 354.1854 Da; putative annotation: N/A; putative formula: C21H27N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:2525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336429", "EXTRACTSCAN": "14890", "SCANS": "14890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900100000-525225add694baddd6e3"}, "peaks": [[53.663898, 38.0], [57.915901, 41.0], [58.5466, 38.0], [63.882198, 38.0], [82.217796, 43.0], [82.803101, 55.0], [103.3302, 51.0], [126.903603, 118.0], [134.035904, 147.0], [149.059494, 158.0], [178.026794, 169.0], [193.049805, 999.0], [353.963287, 53.0], [358.772888, 63.0], [393.702515, 59.0], [471.520386, 54.0], [488.221985, 104.0], [497.486115, 55.0], [503.245911, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 330.2928 Da; putative annotation: N/A; putative formula: C23H38O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_04-03:scan:1973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336430", "EXTRACTSCAN": "14891", "SCANS": "14891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901100000-b4a27fba1609f2a46cfc"}, "peaks": [[50.979599, 42.0], [51.904202, 42.0], [54.979401, 43.0], [56.477501, 47.0], [56.847401, 46.0], [57.377899, 45.0], [59.013302, 408.0], [59.178799, 54.0], [61.030499, 55.0], [65.534203, 58.0], [71.013496, 273.0], [71.301598, 53.0], [73.029099, 210.0], [73.8638, 51.0], [74.187599, 55.0], [76.149597, 60.0], [85.029198, 170.0], [86.870697, 60.0], [95.013702, 72.0], [96.9599, 80.0], [97.029503, 76.0], [101.024399, 877.0], [103.861702, 56.0], [113.024498, 727.0], [127.9562, 56.0], [143.101105, 61.0], [150.068893, 264.0], [152.996002, 115.0], [161.0457, 999.0], [162.068802, 319.0], [163.076706, 458.0], [176.084106, 62.0], [177.0923, 591.0], [178.095596, 118.0], [192.872192, 67.0], [225.007996, 129.0], [233.308807, 56.0], [237.651794, 79.0], [311.262787, 69.0], [313.239014, 193.0], [314.242493, 82.0], [339.157013, 61.0], [342.847687, 61.0], [352.891388, 69.0], [447.347107, 74.0], [473.327698, 174.0], [474.332092, 89.0], [491.283813, 65.0], [491.336914, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 270.2428 Da; putative annotation: N/A; putative formula: C14H30N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081048:OMICS_WCT001_WNVWT_2d_2_Lipid_054_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:2537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336431", "EXTRACTSCAN": "14892", "SCANS": "14892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0900800000-d434fe36fe0729e99cfb"}, "peaks": [[139.999893, 76.0], [154.624893, 40.0], [196.057495, 999.0], [197.059006, 327.0], [198.141907, 27.0], [267.26889, 39.0], [268.329987, 97.0], [402.167206, 48.0], [403.390015, 54.0], [404.357513, 986.0], [405.280212, 219.0], [422.301208, 16.0], [423.446503, 38.0], [447.363586, 20.0], [465.386597, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 587.1928 Da; putative annotation: N/A; putative formula: C22H34N7O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "898.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:9006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336432", "EXTRACTSCAN": "14893", "SCANS": "14893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3349000000-77f075f1c610d2f610b2"}, "peaks": [[51.979301, 22.0], [53.922298, 22.0], [64.754601, 22.0], [69.374802, 28.0], [81.658699, 23.0], [83.049698, 195.0], [88.825104, 25.0], [91.127502, 27.0], [91.912903, 106.0], [93.034103, 38.0], [94.2388, 28.0], [94.8759, 24.0], [95.807404, 24.0], [96.459503, 23.0], [100.245102, 23.0], [105.378601, 28.0], [108.758202, 30.0], [121.029297, 127.0], [125.0243, 32.0], [136.321899, 32.0], [137.521896, 25.0], [147.092606, 27.0], [167.034805, 163.0], [190.095306, 30.0], [193.9189, 34.0], [195.428207, 29.0], [205.0867, 270.0], [206.090393, 87.0], [234.929703, 29.0], [247.757599, 28.0], [249.659393, 28.0], [273.076508, 268.0], [274.080597, 111.0], [300.027588, 81.0], [300.999786, 31.0], [301.031403, 82.0], [302.033691, 29.0], [311.109802, 50.0], [311.128815, 999.0], [311.147186, 48.0], [312.13269, 281.0], [319.895905, 30.0], [433.07901, 42.0], [434.081299, 44.0], [827.212219, 30.0], [837.956421, 35.0], [864.628418, 33.0], [892.946594, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 312.0283 Da; putative annotation: N/A; putative formula: C10H20N2O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:1734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336433", "EXTRACTSCAN": "14894", "SCANS": "14894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0272090000-166385a1728a8a5ffcb2"}, "peaks": [[96.968803, 166.0], [168.993103, 47.0], [198.918198, 66.0], [199.004898, 329.0], [240.932602, 109.0], [241.018097, 36.0], [259.025513, 460.0], [289.038208, 909.0], [360.974487, 206.0], [360.996887, 133.0], [390.978912, 92.0], [571.043396, 896.0], [571.062073, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 261.0257 Da; putative annotation: N/A; putative formula: C9H7N7O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:2250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336434", "EXTRACTSCAN": "14895", "SCANS": "14895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fu-1090200000-472f920b3a8c2542b267"}, "peaks": [[78.9617, 73.0], [96.968597, 621.0], [128.033401, 93.0], [138.980103, 179.0], [211.002808, 360.0], [229.001007, 83.0], [229.013702, 354.0], [230.013199, 251.0], [242.065704, 257.0], [259.024506, 752.0], [260.025085, 999.0], [260.074493, 89.0], [271.028412, 91.0], [306.072998, 96.0], [490.040894, 183.0], [490.0914, 427.0], [490.100006, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 84.0584 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336435", "EXTRACTSCAN": "14896", "SCANS": "14896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4901000000-f192996ffc0bf4bbf92e"}, "peaks": [[54.484299, 17.0], [54.696999, 16.0], [59.013, 178.0], [62.305199, 17.0], [64.7164, 18.0], [71.013, 201.0], [75.008003, 18.0], [83.013, 134.0], [85.028702, 49.0], [87.008003, 196.0], [88.743797, 16.0], [89.023697, 242.0], [89.104797, 16.0], [95.012901, 25.0], [96.008202, 27.0], [97.028503, 18.0], [99.299896, 18.0], [101.023598, 176.0], [101.060097, 999.0], [113.019997, 26.0], [113.023804, 303.0], [115.075798, 291.0], [119.034103, 75.0], [125.023804, 20.0], [125.059898, 31.0], [127.598, 17.0], [131.034103, 21.0], [141.0186, 29.0], [143.034393, 102.0], [143.070801, 65.0], [148.459, 18.0], [156.424805, 20.0], [161.045197, 101.0], [179.055603, 84.0], [185.683304, 19.0], [203.0914, 21.0], [224.409302, 21.0], [267.272705, 17.0], [323.099213, 164.0], [341.109009, 208.0], [425.167114, 76.0], [425.267792, 21.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 664.3256 Da; putative annotation: N/A; putative formula: C39H52O5S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336436", "EXTRACTSCAN": "14897", "SCANS": "14897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6910000300-3604a658183b63844ddc"}, "peaks": [[59.012901, 418.0], [59.721199, 48.0], [60.672199, 47.0], [70.681198, 55.0], [71.013, 383.0], [73.028603, 233.0], [83.013, 76.0], [85.028702, 142.0], [89.023499, 380.0], [92.524902, 56.0], [101.023598, 999.0], [112.373596, 60.0], [113.023697, 252.0], [114.930496, 57.0], [115.0392, 70.0], [117.100502, 54.0], [119.014999, 51.0], [119.034203, 234.0], [131.033997, 83.0], [131.148605, 52.0], [143.034103, 259.0], [161.044998, 193.0], [163.060501, 107.0], [202.411407, 62.0], [205.071701, 90.0], [218.120895, 57.0], [247.082001, 105.0], [285.487305, 61.0], [481.281708, 123.0], [554.789978, 72.0], [643.334412, 180.0], [789.393127, 886.0], [825.367493, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 144.0418 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104RM_SKWA-24-3-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run932:scan:3618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336437", "EXTRACTSCAN": "14898", "SCANS": "14898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0930000000-3366debde643f8e73fd7"}, "peaks": [[79.018501, 58.0], [83.0149, 33.0], [95.013802, 78.0], [107.014, 148.0], [109.029602, 62.0], [123.009003, 64.0], [125.024002, 91.0], [127.749298, 37.0], [135.008102, 63.0], [149.024399, 51.0], [151.003296, 59.0], [153.019501, 999.0], [203.478607, 40.0], [226.648499, 41.0], [297.061615, 463.0], [297.15271, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Olodaterol (delta mass: 60.0316 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:5961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336438", "EXTRACTSCAN": "14899", "SCANS": "14899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0915200000-ff0a02d35fc3ee4783ff"}, "peaks": [[148.740097, 65.0], [148.751404, 68.0], [152.062302, 57.0], [169.044998, 74.0], [173.5298, 416.0], [173.548798, 990.0], [175.335007, 67.0], [199.244095, 64.0], [222.180603, 65.0], [240.364304, 69.0], [240.649399, 67.0], [385.185699, 999.0], [386.189209, 129.0], [403.195587, 290.0], [417.214508, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 152.0473 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336439", "EXTRACTSCAN": "14900", "SCANS": "14900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0934000000-6fa3ff68d016bd9afb5a"}, "peaks": [[109.028801, 59.0], [111.008301, 35.0], [122.417503, 16.0], [125.024002, 38.0], [137.023804, 40.0], [139.003006, 55.0], [141.018402, 101.0], [148.744293, 19.0], [149.023499, 135.0], [151.038895, 22.0], [153.018402, 373.0], [154.998306, 49.0], [160.117096, 19.0], [161.023605, 45.0], [162.031494, 25.0], [163.039398, 31.0], [165.0186, 23.0], [167.034805, 44.0], [168.997894, 36.0], [169.013199, 729.0], [170.017197, 28.0], [173.537094, 248.0], [173.555405, 47.0], [175.039093, 62.0], [177.018799, 35.0], [179.0336, 22.0], [182.266098, 24.0], [183.029404, 47.0], [189.054993, 30.0], [193.013397, 62.0], [194.020599, 26.0], [195.029999, 42.0], [199.0401, 24.0], [205.050293, 70.0], [215.070999, 50.0], [217.049606, 110.0], [231.028702, 125.0], [231.065201, 74.0], [233.045898, 23.0], [235.059799, 60.0], [241.049805, 78.0], [253.934692, 22.0], [259.060089, 191.0], [259.108185, 25.0], [275.055908, 51.0], [277.070007, 102.0], [283.880707, 20.0], [285.039307, 90.0], [303.05011, 999.0], [304.05661, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 102.0273 Da; putative annotation: N/A; putative formula: H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_4:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336440", "EXTRACTSCAN": "14901", "SCANS": "14901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-7910000000-00537b436a6df9c4b712"}, "peaks": [[51.504601, 91.0], [57.0536, 104.0], [59.012501, 526.0], [71.012398, 145.0], [73.027901, 608.0], [82.787903, 101.0], [89.284698, 104.0], [100.039001, 999.0], [101.023201, 425.0], [119.033997, 233.0], [133.991592, 97.0], [149.619995, 101.0], [154.342499, 121.0], [179.865906, 121.0], [243.115601, 115.0], [274.017212, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 76.0159 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336441", "EXTRACTSCAN": "14902", "SCANS": "14902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0059000000-598e159f30f5505c699d"}, "peaks": [[148.955704, 92.0], [174.955597, 16.0], [189.055099, 18.0], [190.062805, 13.0], [201.055206, 20.0], [211.0401, 34.0], [212.047501, 35.0], [213.054901, 36.0], [214.062698, 15.0], [216.943893, 48.0], [217.050003, 18.0], [218.0578, 12.0], [219.065994, 17.0], [229.050705, 132.0], [230.058395, 39.0], [231.066299, 70.0], [232.074402, 14.0], [240.043304, 47.0], [241.0504, 13.0], [241.086807, 18.0], [242.058304, 12.0], [245.082199, 37.0], [257.046692, 40.0], [258.052612, 29.0], [259.060913, 31.0], [259.096588, 51.0], [260.068909, 26.0], [275.130188, 13.0], [281.118805, 21.0], [284.930206, 15.0], [287.092407, 131.0], [290.041992, 13.0], [297.109406, 11.0], [299.128815, 102.0], [303.124207, 15.0], [315.122498, 14.0], [317.139313, 320.0], [327.123688, 79.0], [345.134308, 999.0], [377.160614, 339.0], [389.124603, 50.0], [421.150787, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 388.154 Da; putative annotation: N/A; putative formula: C14H26N6O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096873_n:scan:840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336442", "EXTRACTSCAN": "14903", "SCANS": "14903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9102000000-f72295716859b0614d79"}, "peaks": [[54.408199, 90.0], [55.098099, 95.0], [59.012501, 999.0], [71.012398, 571.0], [72.991798, 119.0], [79.096397, 111.0], [85.027901, 201.0], [87.007401, 965.0], [87.054199, 108.0], [89.022903, 556.0], [104.845901, 148.0], [151.830002, 113.0], [181.085999, 221.0], [241.108505, 197.0], [271.098511, 156.0], [354.110596, 226.0], [369.134491, 605.0], [381.135986, 142.0], [405.159485, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Sialylgalactose (delta mass: 11.5051 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.657000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A1_Hilic_neg:scan:6418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336443", "EXTRACTSCAN": "14904", "SCANS": "14904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0000900000-e56a50f4e8a6fcad2fb1"}, "peaks": [[87.007401, 15.0], [170.051498, 21.0], [258.963501, 21.0], [290.088013, 99.0], [306.121307, 35.0], [308.095886, 51.0], [437.262909, 11.0], [463.986115, 40.0], [470.144104, 382.0], [480.122986, 23.0], [481.154205, 29.0], [481.188812, 73.0], [481.209808, 47.0], [481.232391, 87.0], [481.260101, 113.0], [481.307587, 26.0], [481.343597, 41.0], [481.417694, 12.0], [481.4375, 52.0], [481.656006, 999.0], [481.745697, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clothianidin (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080604:Pesticide_Mix5_neg:scan:767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336444", "EXTRACTSCAN": "14905", "SCANS": "14905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0790000000-3508ffae3d27f5a50ee8"}, "peaks": [[95.025002, 50.0], [97.470398, 10.0], [111.002197, 187.0], [117.9524, 39.0], [122.036102, 16.0], [137.0056, 10.0], [139.026306, 74.0], [150.000702, 93.0], [151.008698, 40.0], [165.024002, 250.0], [166.032104, 109.0], [168.023895, 36.0], [195.022202, 14.0], [212.024994, 82.0], [248.002106, 999.0], [248.008804, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 322.0649 Da; putative annotation: N/A; putative formula: C13H15N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336445", "EXTRACTSCAN": "14906", "SCANS": "14906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-1950000000-1e8f37f6e67313152c00"}, "peaks": [[57.0331, 22.0], [60.1474, 12.0], [61.311798, 10.0], [61.9869, 95.0], [65.918098, 12.0], [77.406502, 11.0], [81.033203, 41.0], [83.012299, 75.0], [90.880501, 13.0], [92.173897, 30.0], [92.179901, 27.0], [102.786301, 13.0], [109.028198, 55.0], [123.0439, 266.0], [124.047302, 65.0], [125.023201, 347.0], [126.026497, 52.0], [129.975403, 23.0], [134.829498, 13.0], [135.043793, 31.0], [146.964905, 25.0], [148.955795, 21.0], [165.018402, 15.0], [167.033997, 999.0], [167.048492, 30.0], [168.037399, 227.0], [168.050598, 23.0], [169.038803, 27.0], [179.033997, 24.0], [187.039398, 15.0], [228.075607, 16.0], [231.690598, 14.0], [245.083099, 18.0], [271.062714, 41.0], [272.064697, 18.0], [289.071991, 771.0], [290.075592, 331.0], [291.077515, 55.0], [327.0271, 49.0], [451.124695, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 292.0919 Da; putative annotation: N/A; putative formula: C11H12N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:11437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336446", "EXTRACTSCAN": "14907", "SCANS": "14907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2903000000-2dcbfbf0d2789ae91864"}, "peaks": [[51.969398, 44.0], [52.175301, 38.0], [52.7728, 46.0], [55.245602, 41.0], [57.033901, 48.0], [57.8937, 38.0], [59.013199, 63.0], [61.393902, 43.0], [62.632801, 55.0], [65.060204, 41.0], [69.894402, 41.0], [77.010399, 49.0], [79.6371, 46.0], [80.166901, 59.0], [89.024101, 79.0], [103.095802, 50.0], [109.029297, 91.0], [113.962303, 49.0], [121.029503, 313.0], [125.024498, 73.0], [149.060806, 193.0], [165.055496, 418.0], [168.982498, 47.0], [169.014404, 96.0], [173.429596, 62.0], [179.071198, 999.0], [180.074097, 64.0], [185.570801, 53.0], [194.519501, 59.0], [205.087494, 86.0], [263.241211, 58.0], [285.040497, 72.0], [311.129303, 151.0], [329.139709, 656.0], [330.143311, 180.0], [509.068695, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 92.026 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:2898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336447", "EXTRACTSCAN": "14908", "SCANS": "14908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-5900000000-bee9a5a65ecea514ba57"}, "peaks": [[50.211601, 65.0], [50.914799, 65.0], [58.005402, 148.0], [59.013199, 701.0], [66.889702, 68.0], [71.013298, 911.0], [72.992599, 248.0], [78.958603, 685.0], [79.040703, 72.0], [83.027199, 75.0], [85.029297, 173.0], [87.008598, 134.0], [89.0242, 889.0], [90.827301, 71.0], [93.035103, 77.0], [95.013603, 125.0], [101.024399, 467.0], [108.022003, 139.0], [109.029404, 270.0], [113.024399, 336.0], [117.034698, 138.0], [119.035103, 509.0], [120.650703, 76.0], [124.016998, 94.0], [137.024796, 111.0], [143.034805, 118.0], [145.029694, 645.0], [146.037506, 189.0], [152.995697, 674.0], [153.019608, 130.0], [154.998993, 76.0], [161.024704, 723.0], [161.046005, 177.0], [162.032394, 999.0], [176.531204, 74.0], [177.056, 656.0], [177.641296, 73.0], [179.056305, 639.0], [180.043198, 377.0], [190.997101, 68.0], [195.066605, 219.0], [205.014496, 300.0], [357.118286, 442.0], [375.129791, 170.0], [390.458405, 73.0], [435.092896, 263.0], [435.24411, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 142.3311 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000799:scan:2360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336448", "EXTRACTSCAN": "14909", "SCANS": "14909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2908100000-611ba64c0774d812b28c"}, "peaks": [[59.012501, 290.0], [89.022797, 36.0], [94.923698, 11.0], [113.022797, 11.0], [119.033501, 20.0], [141.016205, 990.0], [152.9944, 13.0], [161.044205, 15.0], [179.055801, 94.0], [227.201401, 15.0], [255.232101, 83.0], [283.265503, 18.0], [303.232513, 13.0], [341.10849, 999.0], [363.091187, 56.0], [401.065613, 10.0], [423.114197, 65.0], [483.270294, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 497.2703 Da; putative annotation: N/A; putative formula: C16H43N11O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_RC10_01_8484:scan:387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336449", "EXTRACTSCAN": "14910", "SCANS": "14910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0900503000-9c7931e68398d9493f3e"}, "peaks": [[72.995399, 32.0], [73.029701, 18.0], [85.026703, 16.0], [95.012398, 26.0], [99.118103, 32.0], [101.023697, 66.0], [103.005096, 56.0], [103.036102, 29.0], [109.029602, 35.0], [113.0252, 200.0], [119.035103, 81.0], [127.039803, 82.0], [129.016006, 21.0], [131.037003, 217.0], [133.016098, 88.0], [143.033905, 25.0], [151.041107, 40.0], [157.014206, 50.0], [161.046494, 101.0], [163.023804, 57.0], [175.030502, 41.0], [179.056107, 44.0], [193.036102, 999.0], [195.067505, 19.0], [205.035294, 28.0], [205.077805, 66.0], [273.093994, 83.0], [307.108093, 61.0], [338.185303, 46.0], [340.172699, 39.0], [349.115601, 21.0], [367.127289, 25.0], [435.153107, 727.0], [436.151398, 53.0], [439.323486, 468.0], [439.68219, 23.0], [453.177094, 18.0], [477.246613, 19.0], [501.330994, 60.0], [546.758972, 21.0], [615.203979, 26.0], [637.274109, 53.0], [644.353577, 19.0], [646.285217, 67.0], [666.566895, 20.0], [667.298706, 366.0], [667.796204, 141.0], [670.187988, 20.0], [677.367798, 166.0], [678.355774, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 330.1447 Da; putative annotation: N/A; putative formula: C23H22S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:2123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336450", "EXTRACTSCAN": "14911", "SCANS": "14911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2910010000-e7dc781981fa1b1e2751"}, "peaks": [[50.398602, 15.0], [51.133999, 16.0], [57.909599, 20.0], [59.012299, 387.0], [64.1408, 17.0], [65.243301, 19.0], [71.012398, 45.0], [83.012802, 26.0], [89.023102, 311.0], [92.658699, 23.0], [98.4841, 19.0], [100.032501, 25.0], [100.039101, 999.0], [101.023102, 682.0], [112.962601, 19.0], [119.033798, 486.0], [140.460297, 20.0], [142.049896, 98.0], [153.102203, 21.0], [160.060394, 113.0], [177.102905, 79.0], [195.113602, 345.0], [239.104004, 141.0], [259.201294, 23.0], [266.926392, 19.0], [285.14679, 161.0], [326.998505, 21.0], [329.135712, 216.0], [460.195587, 92.0], [550.228271, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-5-carboxamide (delta mass: 74.0469 Da; putative annotation: N/A; putative formula: C2H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-31_NEG:scan:992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336451", "EXTRACTSCAN": "14912", "SCANS": "14912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-4900000000-471855249ab16b687228"}, "peaks": [[95.050102, 34.0], [97.066002, 558.0], [141.056, 34.0], [159.066193, 999.0], [159.076294, 23.0], [196.934601, 13.0], [215.092697, 38.0], [217.967194, 30.0], [233.154205, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 380.1678 Da; putative annotation: N/A; putative formula: C14H24N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ153_neg_1:scan:4525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336452", "EXTRACTSCAN": "14913", "SCANS": "14913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9310010000-597ae32c2073a2abce2e"}, "peaks": [[57.0336, 156.0], [59.012901, 555.0], [60.494202, 118.0], [61.582001, 119.0], [71.0131, 694.0], [72.992203, 563.0], [73.028503, 246.0], [75.007698, 932.0], [79.048103, 113.0], [80.915802, 206.0], [83.049797, 122.0], [85.023598, 108.0], [85.028397, 753.0], [85.216797, 128.0], [87.007698, 360.0], [89.023499, 215.0], [96.959099, 212.0], [99.506302, 127.0], [101.023102, 173.0], [113.023499, 916.0], [115.920303, 131.0], [117.018898, 148.0], [120.266197, 117.0], [125.096603, 214.0], [129.866196, 129.0], [143.855698, 131.0], [193.036102, 203.0], [218.6474, 948.0], [303.154785, 265.0], [424.726196, 126.0], [437.791107, 123.0], [547.863586, 135.0], [573.198975, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 222.0738 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336453", "EXTRACTSCAN": "14914", "SCANS": "14914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9407000000-f9949ac2d77d735a3cab"}, "peaks": [[58.005299, 67.0], [59.010399, 15.0], [59.013199, 288.0], [69.034103, 99.0], [71.013298, 388.0], [72.992798, 88.0], [76.420403, 13.0], [76.677696, 12.0], [83.013496, 26.0], [85.028999, 80.0], [87.008499, 36.0], [87.0448, 13.0], [89.0242, 339.0], [93.149101, 12.0], [95.013702, 27.0], [101.0243, 252.0], [113.024399, 119.0], [119.034798, 169.0], [131.034897, 15.0], [143.034897, 25.0], [161.045105, 25.0], [179.055695, 27.0], [183.011902, 183.0], [197.027298, 18.0], [254.666504, 12.0], [300.484192, 13.0], [311.098206, 999.0], [311.168304, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 380.0923 Da; putative annotation: N/A; putative formula: C23H8N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D8_678:scan:169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336454", "EXTRACTSCAN": "14915", "SCANS": "14915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7309000000-96390d97a8564fa6e1eb"}, "peaks": [[50.6241, 35.0], [59.012798, 206.0], [63.744999, 32.0], [71.013199, 128.0], [71.066498, 29.0], [73.028397, 38.0], [75.008003, 293.0], [85.029503, 38.0], [89.024002, 70.0], [91.889503, 55.0], [95.369598, 42.0], [101.024399, 68.0], [107.907204, 35.0], [127.585899, 36.0], [128.351303, 44.0], [129.019196, 111.0], [132.753494, 39.0], [142.839493, 47.0], [151.792007, 40.0], [357.103485, 999.0], [357.145386, 80.0], [379.07489, 50.0], [406.113403, 37.0], [558.417725, 41.0], [723.344971, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rhizonic acid (delta mass: 192.4337 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S038:scan:11445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336455", "EXTRACTSCAN": "14916", "SCANS": "14916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0719000000-4b948e7952f31d03ae3f"}, "peaks": [[106.040703, 34.0], [113.022697, 96.0], [135.045303, 826.0], [136.054398, 415.0], [137.057495, 117.0], [151.080307, 193.0], [152.076904, 82.0], [167.027298, 150.0], [175.023697, 175.0], [178.050507, 66.0], [188.041901, 68.0], [193.045303, 81.0], [195.066803, 999.0], [196.066299, 280.0], [197.072098, 163.0], [201.053696, 24.0], [205.056793, 48.0], [207.065598, 47.0], [210.074097, 48.0], [211.093002, 145.0], [213.114502, 73.0], [216.060501, 98.0], [218.083801, 49.0], [315.119385, 118.0], [337.202606, 122.0], [347.05069, 124.0], [376.134186, 64.0], [381.078186, 129.0], [381.091187, 48.0], [381.115387, 162.0], [381.19339, 161.0], [382.055115, 32.0], [383.095001, 534.0], [383.130096, 32.0], [383.201813, 195.0], [383.225494, 65.0], [384.04599, 33.0], [384.094391, 324.0], [384.121185, 163.0], [385.016998, 65.0], [385.080688, 163.0], [385.109406, 263.0], [385.131409, 294.0], [385.178711, 308.0], [386.113708, 211.0], [386.183594, 33.0], [387.089203, 65.0], [387.140808, 424.0], [387.156189, 391.0], [387.19339, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 104.0104 Da; putative annotation: N/A; putative formula: C3H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:9152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336456", "EXTRACTSCAN": "14917", "SCANS": "14917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-0139500000-6dbb1fec5e66f058bc92"}, "peaks": [[96.972702, 63.0], [113.069801, 102.0], [117.031403, 52.0], [129.104095, 54.0], [157.092606, 80.0], [171.103699, 125.0], [185.165802, 163.0], [186.038803, 109.0], [201.057602, 305.0], [213.119904, 93.0], [213.515701, 47.0], [216.080597, 94.0], [217.044296, 47.0], [265.053406, 104.0], [276.037506, 80.0], [279.015289, 53.0], [281.049988, 147.0], [291.029694, 82.0], [295.052307, 82.0], [296.138214, 110.0], [299.103912, 55.0], [308.04361, 84.0], [309.046387, 210.0], [311.114105, 141.0], [323.062805, 86.0], [325.109314, 58.0], [328.115295, 87.0], [337.086609, 205.0], [339.087799, 999.0], [339.109497, 59.0], [354.108093, 646.0], [369.140503, 261.0], [385.184814, 125.0], [385.213898, 94.0], [393.197998, 63.0], [397.129608, 254.0], [401.168701, 96.0], [409.122192, 32.0], [410.234802, 65.0], [412.059204, 97.0], [427.16391, 412.0], [429.154907, 66.0], [437.212311, 67.0], [437.241791, 67.0], [455.185608, 136.0], [473.121704, 104.0], [473.135498, 104.0], [473.164307, 330.0], [473.210785, 69.0], [473.240509, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 165.0428 Da; putative annotation: N/A; putative formula: C8H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:741_1mgmL_neg:scan:1097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336457", "EXTRACTSCAN": "14918", "SCANS": "14918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-20904d1facc2e2226e8b"}, "peaks": [[59.188301, 70.0], [62.7388, 75.0], [69.497498, 69.0], [70.097702, 74.0], [82.301102, 86.0], [84.771797, 77.0], [94.0289, 116.0], [108.044502, 204.0], [111.638496, 73.0], [120.044197, 218.0], [132.482697, 77.0], [147.044098, 223.0], [151.050507, 184.0], [152.034393, 85.0], [164.034805, 158.0], [164.070908, 999.0], [166.623001, 86.0], [222.185593, 174.0], [222.210205, 149.0], [329.115387, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 566.1657 Da; putative annotation: N/A; putative formula: C27H36O7P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1131.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_BA12_01_3328:scan:268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336458", "EXTRACTSCAN": "14919", "SCANS": "14919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vj-0930010000-cb1321082421ebc7b618"}, "peaks": [[113.025597, 15.0], [117.036301, 61.0], [119.049896, 174.0], [121.030502, 41.0], [125.060097, 12.0], [127.041397, 51.0], [135.046005, 23.0], [145.029999, 441.0], [146.033005, 16.0], [147.048599, 10.0], [149.059998, 11.0], [151.080704, 18.0], [162.033798, 27.0], [163.041702, 484.0], [164.041794, 30.0], [165.019394, 111.0], [166.035599, 12.0], [171.030899, 36.0], [177.057007, 999.0], [178.056702, 11.0], [179.057999, 88.0], [187.045395, 39.0], [191.074905, 14.0], [195.0672, 198.0], [196.073593, 19.0], [207.025497, 12.0], [221.046402, 804.0], [222.047806, 64.0], [223.0737, 18.0], [231.067093, 56.0], [232.069504, 13.0], [237.077301, 12.0], [239.059204, 12.0], [265.087494, 20.0], [267.06601, 32.0], [283.0979, 14.0], [285.070312, 10.0], [315.083496, 36.0], [341.110107, 31.0], [359.113312, 50.0], [401.10379, 58.0], [403.100098, 14.0], [565.160217, 383.0], [566.157776, 97.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 575.9024 Da; putative annotation: N/A; putative formula: C6H18N2O17P6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_4c:scan:7292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336459", "EXTRACTSCAN": "14920", "SCANS": "14920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9761020000-0c85b1f413d7c78f836e"}, "peaks": [[54.0005, 151.0], [55.7397, 150.0], [59.0126, 938.0], [71.012497, 653.0], [73.028099, 305.0], [78.957603, 569.0], [83.012497, 280.0], [85.028198, 271.0], [89.023003, 513.0], [90.526001, 142.0], [95.566803, 156.0], [97.027901, 172.0], [101.023102, 999.0], [113.023003, 566.0], [117.375504, 149.0], [121.980301, 172.0], [131.034103, 164.0], [141.241394, 129.0], [142.049393, 280.0], [152.994293, 327.0], [154.0495, 356.0], [161.044205, 284.0], [205.070694, 784.0], [212.403503, 161.0], [215.747498, 642.0], [238.890701, 195.0], [241.216003, 161.0], [255.232498, 356.0], [281.049713, 143.0], [281.247986, 279.0], [283.263214, 229.0], [284.597198, 389.0], [300.1745, 150.0], [323.421509, 170.0], [365.624512, 200.0], [394.366699, 211.0], [510.179596, 358.0], [541.711182, 167.0], [542.511719, 158.0], [547.786377, 193.0], [570.200195, 361.0], [658.631714, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Quinolinediol (delta mass: 171.4596 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S060:scan:7343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336460", "EXTRACTSCAN": "14921", "SCANS": "14921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i0-0900000000-0408a67282ae7087dffa"}, "peaks": [[104.054298, 158.0], [113.028297, 155.0], [119.049202, 57.0], [131.039307, 142.0], [132.048096, 48.0], [159.033295, 762.0], [160.039703, 999.0], [161.037292, 56.0], [161.047699, 79.0], [175.024094, 605.0], [176.032898, 111.0], [194.048401, 145.0], [327.012909, 113.0], [330.075592, 114.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 398.157 Da; putative annotation: N/A; putative formula: C19H26O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RM_SKWA-24-3-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run938:scan:1701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336461", "EXTRACTSCAN": "14922", "SCANS": "14922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-2920100000-53a280ec810614e896b2"}, "peaks": [[59.013199, 100.0], [69.034103, 154.0], [71.013397, 200.0], [72.992599, 47.0], [73.028999, 42.0], [79.0186, 62.0], [81.034203, 38.0], [85.029198, 246.0], [87.008499, 51.0], [89.024399, 97.0], [93.034401, 41.0], [95.013702, 344.0], [97.029503, 107.0], [101.024498, 143.0], [103.0037, 44.0], [103.040199, 74.0], [107.013901, 97.0], [108.021797, 550.0], [109.029503, 314.0], [113.024498, 34.0], [119.035103, 58.0], [121.029602, 297.0], [123.008797, 297.0], [125.024498, 229.0], [127.039803, 32.0], [134.037506, 43.0], [135.009003, 160.0], [137.024506, 549.0], [149.024994, 93.0], [150.031906, 80.0], [152.011307, 106.0], [153.019394, 680.0], [160.016495, 47.0], [161.024704, 36.0], [163.061401, 102.0], [165.055099, 74.0], [169.065903, 72.0], [176.046997, 31.0], [193.050598, 71.0], [195.065903, 48.0], [197.060699, 402.0], [213.056, 162.0], [215.071396, 40.0], [235.0616, 37.0], [243.066299, 999.0], [247.082001, 40.0], [297.060699, 32.0], [307.104889, 37.0], [443.119598, 540.0], [551.172913, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 203.0796 Da; putative annotation: N/A; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_69:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336462", "EXTRACTSCAN": "14923", "SCANS": "14923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-7910000000-7773f2a8f3705e8e171a"}, "peaks": [[59.014198, 713.0], [71.015404, 294.0], [72.990799, 501.0], [72.994598, 472.0], [73.030899, 301.0], [81.091499, 249.0], [85.028603, 295.0], [101.019798, 248.0], [101.026199, 407.0], [113.024597, 999.0], [127.951897, 231.0], [131.030396, 244.0], [193.028595, 958.0], [193.050095, 504.0], [233.342896, 258.0], [239.423203, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 113.9929 Da; putative annotation: N/A; putative formula: C8H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_1:scan:5162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336463", "EXTRACTSCAN": "14924", "SCANS": "14924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-fd3688c6beb6d7dc316a"}, "peaks": [[59.012798, 57.0], [61.987301, 12.0], [68.994598, 274.0], [71.012703, 33.0], [72.991997, 100.0], [73.028702, 21.0], [75.007599, 14.0], [79.956299, 12.0], [80.964104, 59.0], [83.012802, 22.0], [85.028397, 51.0], [87.007599, 21.0], [89.0233, 65.0], [99.007698, 12.0], [101.023102, 52.0], [103.002403, 52.0], [111.007401, 29.0], [112.957901, 10.0], [112.9655, 16.0], [112.977303, 13.0], [112.984398, 999.0], [113.0075, 13.0], [113.023201, 123.0], [129.018204, 23.0], [131.014694, 31.0], [131.033798, 56.0], [157.012802, 13.0], [159.065506, 27.0], [166.049301, 16.0], [174.058197, 22.0], [175.0242, 22.0], [175.060394, 16.0], [193.0345, 474.0], [193.070404, 38.0], [194.037903, 23.0], [203.036102, 19.0], [204.648102, 11.0], [213.040298, 14.0], [216.989197, 13.0], [218.048294, 16.0], [225.087402, 10.0], [226.071594, 12.0], [266.984985, 47.0], [286.99231, 12.0], [307.011993, 12.0], [307.060394, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 268.0809 Da; putative annotation: N/A; putative formula: C10H12N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336464", "EXTRACTSCAN": "14925", "SCANS": "14925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9210000000-85e0fac7d87c4c717000"}, "peaks": [[53.277, 85.0], [59.013599, 999.0], [65.043503, 99.0], [70.063904, 98.0], [71.013802, 823.0], [72.993202, 546.0], [73.207497, 94.0], [75.008904, 200.0], [78.959297, 475.0], [79.8797, 120.0], [85.0299, 544.0], [91.995697, 166.0], [103.004501, 179.0], [106.459198, 127.0], [113.0252, 249.0], [150.944107, 126.0], [193.036102, 542.0], [230.811295, 116.0], [267.072906, 481.0], [315.54361, 120.0], [386.222809, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 204.8388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.884000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:1504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336465", "EXTRACTSCAN": "14926", "SCANS": "14926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-1900000000-f4f6bf9716c8ad513722"}, "peaks": [[71.012497, 125.0], [71.013, 235.0], [71.013603, 345.0], [71.014198, 317.0], [71.014702, 196.0], [71.015297, 84.0], [73.029404, 81.0], [85.029198, 78.0], [101.022102, 85.0], [101.023003, 160.0], [101.024002, 234.0], [101.025002, 213.0], [101.025902, 131.0], [103.919899, 94.0], [103.920898, 82.0], [113.022202, 107.0], [113.023399, 180.0], [113.024498, 221.0], [113.025703, 164.0], [113.026802, 92.0], [132.041, 154.0], [132.042404, 435.0], [132.0439, 752.0], [132.045303, 999.0], [132.046707, 800.0], [132.048203, 470.0], [132.049606, 157.0], [146.957306, 93.0], [146.959, 175.0], [146.960602, 254.0], [146.962296, 229.0], [146.964005, 140.0], [159.029099, 74.0], [161.041504, 152.0], [161.043396, 263.0], [161.045303, 350.0], [161.047302, 280.0], [161.049194, 164.0], [174.949097, 103.0], [174.951294, 315.0], [174.953506, 562.0], [174.955704, 768.0], [174.957901, 636.0], [174.960098, 378.0], [174.962296, 137.0], [235.918701, 70.0], [235.922104, 121.0], [235.925507, 159.0], [235.929001, 125.0], [235.932404, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 280.1105 Da; putative annotation: N/A; putative formula: C10H22N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C10_Hand_swab_Mango_170406184650:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336466", "EXTRACTSCAN": "14927", "SCANS": "14927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-9252700000-663346586dc79dcafcc4"}, "peaks": [[58.005001, 33.0], [59.013302, 297.0], [71.013199, 167.0], [71.0494, 14.0], [73.028702, 86.0], [81.033798, 56.0], [83.012802, 14.0], [85.0289, 57.0], [87.008301, 15.0], [89.0242, 93.0], [95.013397, 13.0], [99.044899, 289.0], [101.024399, 85.0], [113.024498, 45.0], [117.055901, 48.0], [119.035202, 21.0], [138.031601, 13.0], [139.0401, 12.0], [161.025101, 14.0], [199.077805, 47.0], [211.077103, 400.0], [212.084503, 20.0], [225.092606, 32.0], [251.107895, 12.0], [255.102707, 240.0], [267.1008, 11.0], [293.119202, 12.0], [301.094299, 14.0], [311.130615, 218.0], [329.137787, 108.0], [331.152496, 14.0], [491.196808, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 42.0049 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336467", "EXTRACTSCAN": "14928", "SCANS": "14928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9101070000-05e7559cd02d438ac6d8"}, "peaks": [[59.012501, 452.0], [60.575401, 61.0], [69.033302, 60.0], [69.246696, 344.0], [71.012398, 191.0], [72.991501, 59.0], [74.778397, 50.0], [83.823402, 43.0], [85.028503, 74.0], [89.023102, 65.0], [96.777702, 126.0], [101.022797, 94.0], [111.992104, 43.0], [113.023598, 46.0], [123.043701, 64.0], [337.070892, 70.0], [352.099609, 43.0], [367.119507, 72.0], [530.140198, 124.0], [545.167114, 999.0], [545.250183, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 474.1581 Da; putative annotation: N/A; putative formula: C23H30N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64LM_BESC-845-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run123:scan:6128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336468", "EXTRACTSCAN": "14929", "SCANS": "14929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-3900006000-bb19e93e41d19b2528f8"}, "peaks": [[59.0131, 17.0], [69.033997, 11.0], [71.013397, 137.0], [72.992699, 135.0], [73.029198, 67.0], [75.008301, 11.0], [85.029198, 110.0], [87.0084, 15.0], [89.0243, 14.0], [95.013496, 22.0], [99.008499, 35.0], [101.024399, 80.0], [103.0401, 15.0], [113.024498, 298.0], [115.0037, 41.0], [129.019302, 111.0], [131.035004, 216.0], [149.045395, 11.0], [157.014297, 100.0], [175.024796, 572.0], [221.066193, 13.0], [649.183289, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 224.1769 Da; putative annotation: N/A; putative formula: C14H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:3346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336469", "EXTRACTSCAN": "14930", "SCANS": "14930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-9210100000-48e91152ead5614e2aac"}, "peaks": [[57.0331, 210.0], [59.012501, 751.0], [61.3009, 89.0], [71.012398, 736.0], [72.9916, 565.0], [73.027901, 193.0], [75.007301, 591.0], [76.968903, 96.0], [79.075897, 109.0], [85.028, 999.0], [87.007202, 372.0], [89.022903, 214.0], [99.007896, 160.0], [101.023003, 167.0], [103.002296, 232.0], [107.2313, 116.0], [113.022903, 840.0], [131.0336, 111.0], [164.872406, 103.0], [226.536606, 148.0], [240.372803, 115.0], [241.180099, 243.0], [257.977386, 119.0], [283.820099, 116.0], [330.926697, 146.0], [352.030701, 117.0], [417.209808, 862.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 84.0364 Da; putative annotation: N/A; putative formula: C8H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:2596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336470", "EXTRACTSCAN": "14931", "SCANS": "14931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0oea-4920000000-2bf6a1e2582ef6e7da1c"}, "peaks": [[63.023899, 866.0], [65.003197, 978.0], [68.9981, 184.0], [83.013802, 759.0], [107.013901, 999.0], [108.021698, 269.0], [123.008797, 123.0], [136.016693, 134.0], [141.070999, 212.0], [145.065903, 763.0], [151.003693, 721.0], [164.011505, 103.0], [169.065994, 216.0], [171.045197, 954.0], [172.052994, 193.0], [185.060898, 426.0], [187.134003, 110.0], [202.078796, 624.0], [202.095703, 121.0], [213.055801, 510.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 412.3701 Da; putative annotation: N/A; putative formula: C29H48O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:22517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336471", "EXTRACTSCAN": "14932", "SCANS": "14932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9851070000-85da8bed437ef5c56b81"}, "peaks": [[59.016499, 636.0], [71.016502, 313.0], [73.031998, 326.0], [83.014702, 84.0], [85.031303, 384.0], [87.011703, 22.0], [89.024597, 186.0], [95.018402, 68.0], [99.010101, 70.0], [101.025101, 902.0], [102.024902, 47.0], [113.024803, 539.0], [119.0345, 139.0], [125.024399, 104.0], [161.0401, 88.0], [161.047897, 235.0], [273.1828, 38.0], [277.222412, 116.0], [279.216614, 77.0], [279.235687, 639.0], [293.209808, 337.0], [311.238892, 368.0], [573.410278, 999.0], [573.471619, 694.0], [573.550476, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 267.0759 Da; putative annotation: N/A; putative formula: C13H9N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336472", "EXTRACTSCAN": "14933", "SCANS": "14933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0003900000-1f0380ca32b8fa598254"}, "peaks": [[119.050797, 43.0], [145.029694, 36.0], [273.15979, 12.0], [290.187012, 44.0], [316.165894, 431.0], [317.168488, 15.0], [436.225006, 999.0], [437.228485, 74.0], [580.248718, 19.0], [703.324829, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-Ethyltryptamine (delta mass: 67.9986 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16500_NEG:scan:3684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336473", "EXTRACTSCAN": "14934", "SCANS": "14934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-7507155f6e29850e8a38"}, "peaks": [[85.065498, 28.0], [87.008499, 66.0], [104.995499, 32.0], [115.087997, 15.0], [125.097298, 52.0], [129.055801, 611.0], [137.024399, 106.0], [141.128403, 27.0], [142.992493, 45.0], [143.107803, 26.0], [143.143707, 11.0], [151.018097, 21.0], [152.996704, 21.0], [158.951202, 21.0], [166.993393, 18.0], [169.087097, 129.0], [169.123093, 57.0], [170.987503, 140.0], [175.002502, 13.0], [187.097794, 575.0], [187.134003, 999.0], [190.994507, 35.0], [193.123093, 33.0], [194.988495, 34.0], [197.003799, 18.0], [209.079102, 20.0], [211.134399, 80.0], [211.170197, 20.0], [214.994202, 49.0], [235.000107, 18.0], [237.113403, 11.0], [254.987, 31.0], [255.009399, 17.0], [255.086395, 22.0], [255.123199, 141.0], [255.1604, 89.0], [255.233795, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:2991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336474", "EXTRACTSCAN": "14935", "SCANS": "14935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910000000-1a5d6c6efa468b5f882f"}, "peaks": [[84.045197, 59.0], [87.925003, 37.0], [108.045502, 459.0], [120.939598, 32.0], [122.061401, 26.0], [123.045601, 17.0], [123.946297, 38.0], [124.077103, 35.0], [125.024399, 31.0], [125.942101, 49.0], [137.048203, 20.0], [138.092697, 23.0], [148.076904, 48.0], [150.056107, 999.0], [166.087296, 59.0], [168.066803, 151.0], [210.076904, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 136.127 Da; putative annotation: N/A; putative formula: C10H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:1711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336475", "EXTRACTSCAN": "14936", "SCANS": "14936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fka-9530000000-119d14f9897e394c3032"}, "peaks": [[59.014198, 554.0], [71.014099, 999.0], [73.030098, 369.0], [75.358002, 155.0], [84.873001, 144.0], [85.0299, 222.0], [89.024803, 278.0], [94.609703, 162.0], [101.024902, 769.0], [113.0252, 410.0], [161.046295, 209.0], [162.617706, 147.0], [190.365097, 156.0], [219.100693, 209.0], [247.096695, 880.0], [300.062988, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 176.0687 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336476", "EXTRACTSCAN": "14937", "SCANS": "14937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9710000000-e191487b17d170a0d3c1"}, "peaks": [[55.0177, 25.0], [57.033298, 52.0], [59.0126, 630.0], [59.014301, 25.0], [61.987099, 32.0], [71.010399, 33.0], [71.012604, 522.0], [72.991898, 186.0], [73.028297, 226.0], [75.0075, 67.0], [77.0755, 22.0], [81.033501, 23.0], [83.012604, 74.0], [85.028297, 464.0], [87.0075, 108.0], [89.023201, 589.0], [95.012604, 53.0], [97.028297, 49.0], [99.007599, 88.0], [101.023201, 571.0], [103.002403, 122.0], [109.028297, 23.0], [113.023201, 999.0], [115.039001, 34.0], [119.033997, 42.0], [127.038696, 30.0], [129.018204, 81.0], [131.033997, 202.0], [133.013199, 45.0], [143.033997, 29.0], [149.044601, 64.0], [161.044601, 69.0], [163.024399, 31.0], [163.060394, 71.0], [175.024307, 52.0], [193.035004, 134.0], [193.070908, 143.0], [220.961395, 66.0], [220.979202, 68.0], [220.991104, 53.0], [221.001297, 51.0], [221.011002, 31.0], [235.046097, 93.0], [279.108704, 25.0], [293.01709, 24.0], [301.686188, 23.0], [301.703186, 30.0], [307.066498, 32.0], [325.077698, 82.0], [325.114014, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 194.0787 Da; putative annotation: Perseitol; putative formula: C7H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:4283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336477", "EXTRACTSCAN": "14938", "SCANS": "14938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9650000000-37a4a1813c9f10dadcba"}, "peaks": [[53.577999, 85.0], [55.403999, 105.0], [59.0131, 437.0], [70.162201, 91.0], [71.013298, 300.0], [72.992897, 88.0], [85.029404, 168.0], [89.0243, 276.0], [101.0243, 158.0], [113.024101, 150.0], [115.198402, 104.0], [119.035103, 118.0], [129.470901, 86.0], [135.046005, 103.0], [163.295395, 98.0], [181.537903, 109.0], [193.071396, 240.0], [297.119202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 220.0735 Da; putative annotation: IPTG CollisionEnergy:205060; putative formula: C9H16O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336478", "EXTRACTSCAN": "14939", "SCANS": "14939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9551000000-8043820f07bbec307c91"}, "peaks": [[57.0331, 69.0], [59.012501, 343.0], [68.996803, 22.0], [69.033096, 21.0], [69.513702, 17.0], [71.0093, 20.0], [71.012497, 231.0], [72.991699, 125.0], [73.028, 56.0], [73.395401, 18.0], [74.921303, 19.0], [75.007202, 129.0], [85.023102, 17.0], [85.028, 456.0], [87.007401, 135.0], [89.023102, 114.0], [95.012398, 108.0], [96.767998, 18.0], [97.028297, 35.0], [99.007401, 192.0], [101.023003, 43.0], [103.002197, 70.0], [113.023003, 377.0], [115.002502, 51.0], [117.017998, 68.0], [121.064598, 43.0], [124.015297, 94.0], [129.018005, 29.0], [137.023102, 291.0], [173.060303, 21.0], [173.4617, 19.0], [175.023499, 59.0], [191.070801, 45.0], [193.034897, 26.0], [201.054901, 29.0], [204.042099, 38.0], [217.050003, 32.0], [219.065796, 999.0], [219.098999, 136.0], [221.842697, 20.0], [237.127396, 23.0], [269.141693, 22.0], [315.08609, 46.0], [315.144897, 98.0], [329.64679, 19.0], [395.094788, 129.0], [395.248108, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 79.9572 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_86_Top10_posneg:scan:2407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336479", "EXTRACTSCAN": "14940", "SCANS": "14940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-74961e6fdd5be3f56dad"}, "peaks": [[69.033699, 37.0], [69.033897, 68.0], [69.034203, 95.0], [69.0345, 82.0], [69.034798, 49.0], [83.0131, 21.0], [83.013496, 32.0], [83.013802, 35.0], [83.014198, 27.0], [95.013, 38.0], [95.013496, 64.0], [95.013901, 77.0], [95.014397, 55.0], [95.014801, 28.0], [97.028702, 23.0], [97.029099, 51.0], [97.029602, 64.0], [97.029999, 46.0], [107.0131, 25.0], [107.013702, 31.0], [107.014198, 29.0], [123.008202, 28.0], [123.008904, 36.0], [123.009499, 34.0], [123.010201, 23.0], [124.015701, 28.0], [124.016403, 33.0], [124.017097, 28.0], [125.022499, 47.0], [125.023102, 132.0], [125.023804, 223.0], [125.024498, 270.0], [125.025101, 195.0], [125.025803, 107.0], [125.026497, 31.0], [151.001694, 52.0], [151.002502, 101.0], [151.003403, 145.0], [151.004303, 125.0], [151.005203, 76.0], [151.006104, 30.0], [169.010193, 28.0], [169.0112, 164.0], [169.012299, 478.0], [169.013306, 812.0], [169.014404, 999.0], [169.015396, 742.0], [169.016403, 424.0], [169.017502, 146.0], [169.018494, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_24:1) - N-[1.3-dihydroxyoctadec-4-en-2-yl]tetracos-15-enamide (delta mass: 46.0613 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "692.676000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_27.37:scan:2807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336480", "EXTRACTSCAN": "14941", "SCANS": "14941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0015009000-29d2a00765d3abbd27be"}, "peaks": [[237.222504, 92.0], [263.237091, 62.0], [266.248199, 12.0], [268.263885, 18.0], [347.3302, 109.0], [364.35791, 109.0], [365.342194, 79.0], [390.373688, 506.0], [406.367096, 75.0], [598.58728, 105.0], [614.581787, 110.0], [616.596985, 156.0], [628.525085, 45.0], [644.575806, 14.0], [646.524719, 12.0], [646.611877, 999.0], [692.610901, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 402.0954 Da; putative annotation: N/A; putative formula: C13H26N2O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_10RF15467_NEG:scan:945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336481", "EXTRACTSCAN": "14942", "SCANS": "14942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-1901010000-86770153915e7d9abdc8"}, "peaks": [[55.465599, 10.0], [60.991901, 15.0], [67.017403, 15.0], [67.5895, 74.0], [71.012604, 20.0], [87.007301, 61.0], [89.905197, 11.0], [93.027397, 15.0], [93.033302, 238.0], [111.007896, 23.0], [111.043999, 42.0], [112.984497, 23.0], [116.723999, 11.0], [129.669693, 10.0], [133.028503, 45.0], [135.043594, 21.0], [137.023193, 26.0], [155.034103, 23.0], [161.0233, 46.0], [173.044495, 729.0], [177.018494, 75.0], [178.026001, 34.0], [179.034195, 53.0], [179.070908, 24.0], [180.159393, 11.0], [191.055298, 999.0], [207.861404, 11.0], [215.053604, 13.0], [313.114502, 13.0], [339.087189, 107.0], [351.071014, 13.0], [353.088593, 127.0], [357.099213, 45.0], [367.10141, 14.0], [383.076996, 151.0], [456.870789, 13.0], [492.729187, 11.0], [515.160278, 15.0], [531.150879, 376.0], [551.55957, 13.0], [575.144226, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 25.9787 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_19RF11832_NEG:scan:149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336482", "EXTRACTSCAN": "14943", "SCANS": "14943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2960000000-9e5fa62d6ed36477289d"}, "peaks": [[65.0382, 26.0], [69.014198, 22.0], [69.033203, 14.0], [71.012398, 17.0], [72.991699, 56.0], [81.033203, 34.0], [83.048897, 212.0], [85.028, 25.0], [97.028297, 17.0], [97.064598, 14.0], [99.007698, 14.0], [99.0439, 88.0], [109.028297, 202.0], [109.064697, 25.0], [116.070503, 226.0], [116.078201, 18.0], [125.023201, 139.0], [125.059402, 16.0], [126.091797, 13.0], [127.038902, 460.0], [127.075104, 12.0], [128.042206, 11.0], [129.037796, 14.0], [130.086304, 55.0], [132.029205, 12.0], [141.018494, 15.0], [143.033905, 34.0], [144.1017, 11.0], [153.018295, 317.0], [153.054092, 14.0], [170.082199, 11.0], [171.0289, 311.0], [171.085297, 29.0], [171.149094, 18.0], [187.060394, 11.0], [215.018402, 999.0], [215.054596, 59.0], [215.073196, 109.0], [215.091705, 11.0], [215.139893, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 364.2253 Da; putative annotation: N/A; putative formula: C21H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:10983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336483", "EXTRACTSCAN": "14944", "SCANS": "14944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ib-9810000000-6e6109b7bd46561b1b4a"}, "peaks": [[50.296001, 101.0], [50.671799, 92.0], [50.881599, 97.0], [51.498299, 95.0], [55.017399, 88.0], [55.7425, 102.0], [56.2794, 93.0], [59.013, 532.0], [61.941002, 101.0], [65.779503, 101.0], [66.987396, 101.0], [70.818199, 97.0], [71.013199, 696.0], [73.0289, 130.0], [89.023903, 944.0], [97.065498, 999.0], [101.0242, 447.0], [103.7071, 143.0], [109.065697, 131.0], [111.445, 115.0], [112.985703, 538.0], [113.024498, 343.0], [116.114304, 106.0], [116.557602, 112.0], [119.034897, 518.0], [119.772598, 107.0], [120.092903, 126.0], [121.737503, 112.0], [135.045197, 171.0], [143.034698, 150.0], [151.003296, 140.0], [161.045502, 150.0], [167.107895, 143.0], [168.714798, 143.0], [169.014297, 174.0], [179.055893, 218.0], [191.336304, 126.0], [203.634003, 114.0], [210.826797, 149.0], [223.024902, 134.0], [227.400803, 123.0], [333.923706, 122.0], [521.117126, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 836.2603 Da; putative annotation: N/A; putative formula: C50H40N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:6689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336484", "EXTRACTSCAN": "14945", "SCANS": "14945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01s5-3931000000-7970e960f1bdcc5c02fe"}, "peaks": [[71.012802, 420.0], [71.983398, 132.0], [73.028397, 165.0], [80.4151, 113.0], [85.028702, 192.0], [89.023201, 731.0], [94.358902, 109.0], [101.023499, 345.0], [113.023499, 739.0], [128.0345, 478.0], [131.033707, 973.0], [149.044693, 999.0], [175.039307, 486.0], [186.716293, 115.0], [193.049896, 851.0], [203.054794, 128.0], [209.020798, 119.0], [221.959595, 209.0], [221.982407, 159.0], [251.651001, 130.0], [263.077393, 323.0], [265.071991, 680.0], [296.380615, 133.0], [307.082886, 161.0], [325.092987, 362.0], [395.118805, 377.0], [451.151886, 126.0], [467.142792, 240.0], [703.207397, 152.0], [775.224426, 191.0], [835.253479, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONATE (delta mass: 42.9018 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.953000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336485", "EXTRACTSCAN": "14946", "SCANS": "14946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-6930000000-40583d6972399d0bf8c1"}, "peaks": [[57.033298, 55.0], [59.012798, 497.0], [60.016201, 126.0], [71.012802, 193.0], [72.015999, 80.0], [72.991898, 26.0], [73.028603, 34.0], [75.007698, 568.0], [76.010902, 112.0], [85.028297, 100.0], [86.031403, 52.0], [87.007896, 132.0], [88.010902, 32.0], [89.023201, 85.0], [90.026901, 34.0], [91.930099, 34.0], [94.028503, 58.0], [97.028397, 48.0], [98.031403, 37.0], [99.007797, 257.0], [100.0112, 174.0], [108.044403, 27.0], [109.949501, 27.0], [112.010696, 34.0], [112.039398, 38.0], [114.026901, 29.0], [116.070602, 39.0], [119.049202, 31.0], [124.014603, 25.0], [129.018494, 336.0], [130.021805, 250.0], [141.018204, 63.0], [142.021393, 67.0], [147.956406, 261.0], [159.028397, 63.0], [160.032104, 101.0], [161.047501, 742.0], [164.070206, 34.0], [176.070999, 501.0], [177.039902, 222.0], [178.043304, 317.0], [191.946503, 73.0], [194.0811, 67.0], [195.050995, 28.0], [196.054199, 44.0], [202.043503, 123.0], [218.412506, 28.0], [220.056107, 29.0], [237.062302, 164.0], [238.065308, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 490.3498 Da; putative annotation: N/A; putative formula: C31H46N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:12620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336486", "EXTRACTSCAN": "14947", "SCANS": "14947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9500300000-38e31e863625bd9b697c"}, "peaks": [[51.9314, 168.0], [59.0131, 870.0], [59.2188, 189.0], [68.090202, 220.0], [71.013199, 999.0], [73.028999, 471.0], [76.308296, 165.0], [76.461197, 163.0], [77.4561, 176.0], [83.013496, 241.0], [85.029099, 337.0], [89.024002, 716.0], [96.522797, 177.0], [97.065697, 370.0], [98.143097, 190.0], [101.0243, 959.0], [108.084099, 182.0], [112.985497, 384.0], [113.024399, 546.0], [119.035301, 198.0], [154.4953, 189.0], [159.066605, 260.0], [161.045502, 329.0], [200.953903, 188.0], [208.0811, 192.0], [286.730713, 207.0], [340.057892, 212.0], [436.439606, 206.0], [471.346802, 654.0], [472.35199, 276.0], [484.014893, 221.0], [491.358704, 670.0], [492.364502, 268.0], [611.127075, 234.0], [638.864624, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4S,5Z,6S)-5-[2-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxyethylidene]-4-(2-methoxy-2-oxoethyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid (delta mass: 596.1451 Da; putative annotation: N/A; putative formula: C20H28N4O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1191.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_GE6_01_8331:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336487", "EXTRACTSCAN": "14948", "SCANS": "14948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0920010000-d46b61045490337415ae"}, "peaks": [[71.022598, 14.0], [89.023201, 17.0], [101.023201, 17.0], [117.033699, 42.0], [119.032799, 18.0], [119.049797, 19.0], [121.029198, 47.0], [123.0466, 16.0], [134.037399, 220.0], [135.045303, 24.0], [141.021698, 17.0], [145.029297, 260.0], [147.041504, 19.0], [149.060501, 52.0], [151.077698, 16.0], [159.044098, 13.0], [160.019806, 15.0], [161.020599, 28.0], [163.037094, 40.0], [165.019196, 73.0], [171.027893, 14.0], [175.040695, 218.0], [176.042801, 16.0], [177.055496, 999.0], [178.025497, 24.0], [178.059204, 54.0], [178.123001, 17.0], [179.058502, 42.0], [193.050095, 366.0], [194.0522, 19.0], [195.066605, 219.0], [196.068893, 26.0], [205.048492, 12.0], [221.046494, 594.0], [222.048492, 30.0], [237.076202, 20.0], [239.063202, 16.0], [261.077698, 26.0], [269.077301, 13.0], [282.055786, 28.0], [371.109192, 26.0], [389.11731, 16.0], [401.113312, 48.0], [402.133514, 13.0], [433.111603, 24.0], [549.16449, 26.0], [550.166016, 19.0], [595.166077, 297.0], [596.173706, 65.0], [618.143616, 13.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D16_NEG:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336488", "EXTRACTSCAN": "14949", "SCANS": "14949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-2790000000-9dada43c6cef3d8634be"}, "peaks": [[79.956802, 338.0], [80.964401, 17.0], [96.959503, 72.0], [123.008202, 117.0], [138.031494, 650.0], [151.039001, 21.0], [151.0755, 11.0], [153.054901, 429.0], [173.473297, 16.0], [188.983398, 12.0], [217.988098, 51.0], [232.577805, 49.0], [232.857605, 10.0], [233.011093, 265.0], [233.084702, 64.0], [233.153595, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 187.0484 Da; putative annotation: N/A; putative formula: C7H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A5:scan:2755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336489", "EXTRACTSCAN": "14950", "SCANS": "14950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-7913000000-c73655c333a6ce8300da"}, "peaks": [[50.567501, 264.0], [59.013199, 492.0], [71.013199, 788.0], [75.8797, 276.0], [89.0243, 659.0], [101.024399, 999.0], [108.694702, 286.0], [113.0243, 638.0], [161.045593, 897.0], [165.127594, 335.0], [271.799408, 402.0], [311.531189, 343.0], [323.098907, 933.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 274.1938 Da; putative annotation: N/A; putative formula: C18H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_102NEG:scan:5763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336490", "EXTRACTSCAN": "14951", "SCANS": "14951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4811900000-4f390ec75e464b9af043"}, "peaks": [[54.770199, 93.0], [59.282398, 89.0], [63.261002, 83.0], [71.014099, 139.0], [72.993301, 244.0], [85.0299, 327.0], [89.024803, 132.0], [94.079399, 87.0], [95.014503, 110.0], [101.025002, 103.0], [103.004097, 96.0], [113.0252, 543.0], [131.035599, 110.0], [147.607605, 98.0], [151.504807, 81.0], [173.474106, 360.0], [178.256805, 81.0], [183.397003, 85.0], [189.290802, 88.0], [193.036407, 731.0], [193.258194, 80.0], [208.942703, 88.0], [222.069702, 88.0], [238.770706, 106.0], [254.985306, 107.0], [268.006989, 94.0], [300.880493, 81.0], [311.459595, 82.0], [351.868896, 90.0], [383.375885, 85.0], [423.385895, 158.0], [426.550507, 80.0], [449.366302, 234.0], [454.595215, 84.0], [467.234711, 748.0], [467.267914, 162.0], [467.305908, 158.0], [467.377289, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 306.0957 Da; putative annotation: N/A; putative formula: C15H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:11340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336491", "EXTRACTSCAN": "14952", "SCANS": "14952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9206600000-59281ebaa34d9bb229a6"}, "peaks": [[57.034801, 288.0], [59.014099, 449.0], [62.0009, 177.0], [71.014297, 227.0], [73.0298, 170.0], [89.024902, 381.0], [101.0243, 259.0], [179.0569, 285.0], [234.354294, 165.0], [341.108612, 943.0], [383.120605, 255.0], [485.152313, 999.0], [485.261597, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 79.955 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_27:scan:825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336492", "EXTRACTSCAN": "14953", "SCANS": "14953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0960530000-544c726285fcbaf4e594"}, "peaks": [[57.033501, 16.0], [57.681599, 16.0], [57.6847, 16.0], [68.994598, 23.0], [79.956299, 36.0], [99.0439, 15.0], [112.984398, 84.0], [134.036301, 282.0], [134.047897, 11.0], [135.044098, 258.0], [149.024002, 21.0], [149.059692, 999.0], [149.088501, 12.0], [150.063705, 38.0], [175.038406, 52.0], [193.049896, 13.0], [247.108307, 17.0], [248.115204, 18.0], [263.138489, 43.0], [268.037292, 28.0], [269.044403, 54.0], [273.088287, 13.0], [274.09549, 193.0], [275.100586, 24.0], [289.118805, 908.0], [290.122986, 61.0], [334.992401, 12.0], [343.096588, 23.0], [423.155212, 20.0], [424.162903, 30.0], [437.260986, 10.0], [439.133911, 14.0], [439.186401, 777.0], [440.190186, 98.0], [473.104492, 47.0], [518.308472, 14.0], [519.050293, 13.0], [519.143372, 664.0], [519.333008, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 154.0267 Da; putative annotation: N/A; putative formula: C7H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B12_106:scan:544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336493", "EXTRACTSCAN": "14954", "SCANS": "14954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-0ab245f2a0a77e527135"}, "peaks": [[51.879799, 77.0], [57.3494, 75.0], [57.542099, 87.0], [71.0131, 289.0], [71.655998, 94.0], [73.028999, 175.0], [83.013397, 166.0], [85.028801, 126.0], [101.024101, 136.0], [113.024399, 219.0], [159.028702, 130.0], [161.045303, 999.0], [163.468506, 90.0], [177.304398, 100.0], [309.199097, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-METHOXYTRYPTAMINE (delta mass: 31.0426 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_50:scan:7635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336494", "EXTRACTSCAN": "14955", "SCANS": "14955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-0950000000-e24ba7816cab7ad57e73"}, "peaks": [[164.5504, 130.0], [175.072906, 647.0], [189.093994, 999.0], [205.114304, 314.0], [205.125702, 618.0], [205.676697, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5`-monophosphate (delta mass: 89.8939 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.934000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S5-0803-NEG:scan:3908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336495", "EXTRACTSCAN": "14956", "SCANS": "14956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0309200000-ec8d7ea391cf5e8566be"}, "peaks": [[78.960602, 127.0], [186.864807, 538.0], [300.898285, 248.0], [347.038696, 999.0], [437.087708, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 192.0634 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336496", "EXTRACTSCAN": "14957", "SCANS": "14957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-5900000000-62a52d2026461b5497fa"}, "peaks": [[59.0117, 15.0], [59.013199, 296.0], [60.070702, 14.0], [71.013298, 322.0], [72.9925, 21.0], [73.028999, 112.0], [75.008202, 41.0], [81.034302, 16.0], [83.013397, 23.0], [85.029099, 86.0], [87.0084, 127.0], [88.987801, 16.0], [89.024101, 543.0], [91.9142, 18.0], [95.013603, 22.0], [97.029198, 42.0], [99.008598, 467.0], [100.011902, 24.0], [101.021103, 27.0], [101.0243, 472.0], [102.027603, 21.0], [105.019203, 139.0], [113.024498, 196.0], [117.019203, 29.0], [118.998703, 44.0], [119.035004, 152.0], [125.0242, 31.0], [129.019501, 34.0], [131.035004, 56.0], [135.029907, 176.0], [143.035095, 73.0], [149.009094, 90.0], [149.045502, 83.0], [160.0616, 30.0], [161.009201, 474.0], [161.045502, 94.0], [162.012695, 28.0], [162.041107, 20.0], [165.040497, 63.0], [179.056198, 152.0], [180.059692, 17.0], [191.048996, 14.0], [191.056198, 999.0], [192.059494, 257.0], [193.035797, 15.0], [193.060806, 63.0], [209.174301, 14.0], [210.935593, 15.0], [221.066605, 94.0], [309.841888, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1296.4293 Da; putative annotation: N/A; putative formula: C84H64O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1475.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336497", "EXTRACTSCAN": "14958", "SCANS": "14958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-071j-4935030210-0b4eee3878914d452048"}, "peaks": [[60.575001, 50.0], [71.014099, 297.0], [73.0298, 38.0], [78.5811, 54.0], [83.014702, 25.0], [85.0298, 72.0], [87.009201, 65.0], [89.024696, 421.0], [97.030098, 32.0], [101.024696, 391.0], [113.024696, 342.0], [119.0355, 224.0], [125.025299, 169.0], [131.035706, 129.0], [141.018906, 29.0], [143.035294, 155.0], [145.808105, 25.0], [149.0457, 35.0], [161.046402, 332.0], [179.056702, 591.0], [189.053101, 30.0], [203.057297, 41.0], [221.041794, 44.0], [221.067596, 671.0], [235.461502, 27.0], [245.067093, 59.0], [263.077606, 149.0], [285.018188, 26.0], [302.872589, 26.0], [305.087585, 42.0], [323.098511, 93.0], [341.108795, 197.0], [365.110291, 72.0], [383.120605, 999.0], [482.189301, 26.0], [485.154114, 44.0], [503.159912, 27.0], [527.161072, 121.0], [545.173584, 812.0], [647.206787, 77.0], [665.216492, 57.0], [683.802185, 26.0], [689.218628, 105.0], [707.227417, 699.0], [809.273926, 48.0], [827.258118, 30.0], [851.264771, 61.0], [869.280823, 400.0], [1031.335449, 279.0], [1193.371704, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 301.8195 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.844000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:9082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336498", "EXTRACTSCAN": "14959", "SCANS": "14959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6910000000-01bcecf66f2657f63ab7"}, "peaks": [[59.012402, 434.0], [66.013397, 51.0], [69.8974, 46.0], [71.012299, 175.0], [72.992104, 45.0], [75.007202, 86.0], [78.957497, 160.0], [79.955498, 50.0], [80.779999, 50.0], [80.963799, 253.0], [85.027901, 489.0], [87.007301, 65.0], [88.301399, 44.0], [89.022797, 93.0], [95.0121, 173.0], [95.222099, 46.0], [96.9683, 46.0], [99.007004, 175.0], [100.9319, 119.0], [103.001999, 81.0], [112.936302, 324.0], [113.022598, 999.0], [114.933296, 257.0], [115.9189, 292.0], [116.970299, 49.0], [118.902, 50.0], [120.010902, 119.0], [120.8993, 77.0], [130.929199, 46.0], [130.942001, 291.0], [141.014999, 81.0], [148.781296, 56.0], [151.161194, 50.0], [152.994202, 360.0], [168.602707, 56.0], [171.1017, 57.0], [175.022598, 226.0], [220.291, 47.0], [224.864594, 118.0], [226.862503, 96.0], [230.979095, 126.0], [231.076004, 51.0], [231.9758, 70.0], [270.361786, 59.0], [279.230713, 129.0], [312.122314, 68.0], [324.065002, 62.0], [476.242188, 122.0], [476.846405, 102.0], [477.245209, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 60.179 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:5438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336499", "EXTRACTSCAN": "14960", "SCANS": "14960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5690000000-a75c732b12b17d19b4fb"}, "peaks": [[71.012299, 35.0], [71.012802, 63.0], [71.013397, 87.0], [71.014, 73.0], [71.014503, 43.0], [72.9925, 34.0], [72.993103, 34.0], [72.993698, 21.0], [75.006302, 41.0], [75.006897, 142.0], [75.0075, 303.0], [75.008102, 478.0], [75.008698, 493.0], [75.009399, 321.0], [75.010002, 156.0], [75.010597, 41.0], [85.029099, 18.0], [85.0298, 18.0], [87.007401, 31.0], [87.008202, 49.0], [87.009003, 51.0], [87.009804, 32.0], [129.016296, 56.0], [129.0177, 97.0], [129.019104, 125.0], [129.020493, 97.0], [129.021896, 56.0], [129.0233, 18.0], [145.061798, 20.0], [195.040497, 24.0], [195.043106, 87.0], [195.0457, 273.0], [195.048203, 479.0], [195.050797, 640.0], [195.053406, 513.0], [195.056, 303.0], [195.058594, 106.0], [195.061203, 26.0], [197.055496, 21.0], [197.058105, 18.0], [255.216995, 35.0], [255.220901, 125.0], [255.224701, 403.0], [255.228607, 726.0], [255.232498, 999.0], [255.236298, 834.0], [255.240204, 500.0], [255.244003, 191.0], [255.247894, 51.0], [255.251801, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-dihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one (delta mass: 286.0438 Da; putative annotation: N/A; putative formula: C13H19O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1041.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_RC3_01_2980:scan:217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336500", "EXTRACTSCAN": "14961", "SCANS": "14961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-0090050000-84cafc229ab9fad9684b"}, "peaks": [[132.020996, 18.0], [141.020905, 18.0], [151.004395, 38.0], [165.052094, 35.0], [199.698303, 14.0], [227.027405, 70.0], [229.050705, 92.0], [229.495102, 12.0], [241.048706, 17.0], [255.029999, 134.0], [256.0448, 64.0], [257.049713, 44.0], [283.465607, 13.0], [284.032898, 802.0], [285.040009, 895.0], [285.123993, 16.0], [286.031006, 14.0], [301.036499, 23.0], [318.361786, 20.0], [327.044586, 28.0], [444.568115, 16.0], [447.045593, 17.0], [447.090515, 132.0], [448.088409, 19.0], [592.761902, 12.0], [593.153015, 999.0], [593.32373, 13.0], [593.892578, 14.0], [594.161499, 237.0], [595.152283, 51.0], [595.623779, 13.0], [609.83252, 14.0], [623.17688, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Caffeoyl-O-methyltyramine (delta mass: 626.2602 Da; putative annotation: N/A; putative formula: C32H34N8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "938.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C5_GC5_01_3032:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336501", "EXTRACTSCAN": "14962", "SCANS": "14962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0539000000-d4e0d2dae29e722a59fd"}, "peaks": [[112.056602, 10.0], [119.0467, 26.0], [133.048492, 12.0], [134.038803, 14.0], [135.049698, 53.0], [136.901306, 12.0], [143.2789, 13.0], [146.627701, 11.0], [148.0522, 257.0], [153.088593, 20.0], [160.015106, 16.0], [161.020203, 25.0], [163.754303, 19.0], [177.724503, 25.0], [178.049301, 154.0], [190.049393, 115.0], [279.059601, 11.0], [280.145294, 39.0], [296.097687, 16.0], [297.099487, 394.0], [298.095215, 13.0], [307.192291, 25.0], [309.825409, 13.0], [312.124115, 999.0], [312.464111, 14.0], [313.124695, 199.0], [431.131409, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-DL-phenylalanine (delta mass: 79.9639 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336502", "EXTRACTSCAN": "14963", "SCANS": "14963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-1900000000-cb4ec92c5f78df6fc0bf"}, "peaks": [[59.012501, 294.0], [60.015999, 49.0], [63.4669, 24.0], [65.5951, 27.0], [65.8629, 26.0], [66.1763, 26.0], [76.886803, 26.0], [79.955902, 371.0], [80.963699, 40.0], [81.951599, 33.0], [91.275703, 28.0], [98.954399, 34.0], [115.823601, 28.0], [118.639801, 38.0], [119.048897, 57.0], [120.0522, 73.0], [134.036102, 180.0], [135.039307, 477.0], [136.047806, 100.0], [137.022797, 46.0], [137.0448, 33.0], [137.055099, 125.0], [138.026901, 68.0], [147.207001, 31.0], [149.059494, 39.0], [150.063202, 297.0], [151.0755, 51.0], [152.042801, 48.0], [152.078903, 103.0], [178.026199, 58.0], [179.029602, 663.0], [180.031403, 39.0], [181.033798, 101.0], [194.053101, 999.0], [195.066193, 74.0], [196.070007, 892.0], [240.704102, 30.0], [269.005005, 35.0], [276.028198, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 276.0996 Da; putative annotation: N/A; putative formula: C15H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336503", "EXTRACTSCAN": "14964", "SCANS": "14964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-1690100000-cbfe998d7fc72593e4f1"}, "peaks": [[52.128399, 13.0], [59.013599, 65.0], [71.013802, 51.0], [72.993103, 67.0], [73.029602, 14.0], [75.008797, 16.0], [79.957397, 25.0], [85.029404, 78.0], [87.008698, 10.0], [89.0243, 59.0], [95.014, 24.0], [99.008904, 24.0], [101.0243, 28.0], [103.003601, 75.0], [113.024399, 398.0], [113.032501, 10.0], [115.003899, 12.0], [117.019302, 12.0], [123.044998, 77.0], [129.019501, 22.0], [131.034805, 58.0], [133.014297, 18.0], [157.014099, 18.0], [163.024994, 10.0], [175.024796, 147.0], [177.055695, 64.0], [177.128693, 19.0], [193.035294, 577.0], [203.001999, 999.0], [221.1185, 26.0], [231.138397, 20.0], [249.113297, 280.0], [263.127594, 11.0], [275.092896, 196.0], [275.127289, 23.0], [293.103394, 643.0], [293.134613, 17.0], [439.160187, 18.0], [451.115601, 17.0], [451.167511, 13.0], [469.070587, 11.0], [469.131989, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 402.0912 Da; putative annotation: N/A; putative formula: C15H18N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "622.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:2964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336504", "EXTRACTSCAN": "14965", "SCANS": "14965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-2922000000-e253ca230ab3c6ae432d"}, "peaks": [[59.013599, 380.0], [59.540001, 33.0], [71.013603, 162.0], [84.136703, 38.0], [85.029602, 89.0], [87.008598, 195.0], [89.0243, 226.0], [89.611702, 34.0], [92.216003, 41.0], [100.040398, 670.0], [101.024399, 505.0], [110.024101, 58.0], [111.019798, 999.0], [111.027298, 68.0], [113.0242, 587.0], [119.035004, 431.0], [139.003906, 66.0], [142.050903, 139.0], [152.034302, 37.0], [160.060699, 90.0], [163.610397, 39.0], [178.392105, 38.0], [182.046005, 53.0], [224.055206, 50.0], [225.051697, 666.0], [242.065506, 49.0], [266.0672, 341.0], [314.088715, 53.0], [357.093903, 985.0], [401.083008, 229.0], [401.928314, 38.0], [614.726929, 44.0], [622.173279, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 442.185 Da; putative annotation: N/A; putative formula: C21H30O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F10:scan:845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336505", "EXTRACTSCAN": "14966", "SCANS": "14966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06g0-9502100000-de716b1c28b51ba94c5c"}, "peaks": [[51.9356, 173.0], [53.782902, 166.0], [59.0131, 774.0], [62.155701, 160.0], [63.947102, 192.0], [71.013397, 663.0], [72.992599, 297.0], [81.827103, 184.0], [82.789902, 186.0], [85.029297, 302.0], [89.024101, 999.0], [94.063698, 206.0], [101.024399, 322.0], [106.078598, 222.0], [109.932602, 205.0], [111.534599, 180.0], [113.024399, 421.0], [139.121094, 189.0], [165.056107, 320.0], [165.092194, 984.0], [259.275391, 207.0], [295.488312, 191.0], [322.003815, 218.0], [327.146088, 728.0], [362.779999, 213.0], [453.710388, 219.0], [459.188599, 394.0], [591.227905, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 648.3317 Da; putative annotation: N/A; putative formula: C40H56O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336506", "EXTRACTSCAN": "14967", "SCANS": "14967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-8900102500-983047b6a715385b7343"}, "peaks": [[59.013, 470.0], [71.0131, 450.0], [73.028603, 103.0], [85.028603, 133.0], [89.023697, 411.0], [99.008003, 58.0], [101.023697, 468.0], [109.552597, 38.0], [113.023804, 327.0], [119.034302, 247.0], [120.921097, 35.0], [124.608299, 36.0], [129.0186, 46.0], [131.034302, 45.0], [131.727097, 38.0], [132.242706, 41.0], [159.029694, 45.0], [161.045395, 246.0], [164.269501, 35.0], [179.056, 78.0], [221.066895, 70.0], [221.211395, 61.0], [261.660187, 35.0], [326.327087, 41.0], [351.715912, 35.0], [467.303192, 199.0], [486.595886, 45.0], [549.495789, 45.0], [629.356018, 461.0], [655.329285, 39.0], [791.410095, 999.0], [827.382019, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 173.1437 Da; putative annotation: N/A; putative formula: C8H20N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_VAC5T2:scan:815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336507", "EXTRACTSCAN": "14968", "SCANS": "14968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0922000000-1fb62bec292418b4a25e"}, "peaks": [[131.0383, 311.0], [146.062195, 766.0], [190.056305, 999.0], [294.937103, 467.0], [363.181396, 690.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 99.0339 Da; putative annotation: N/A; putative formula: C3H6N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_27:scan:26703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336508", "EXTRACTSCAN": "14969", "SCANS": "14969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0490000000-d87025a43e953b6316f6"}, "peaks": [[158.004303, 486.0], [158.004303, 918.0], [172.020004, 641.0], [185.021896, 459.0], [199.028397, 392.0], [213.044601, 364.0], [213.044601, 614.0], [213.044601, 648.0], [213.044601, 999.0], [255.020004, 722.0], [257.031097, 479.0], [257.033691, 378.0], [257.033691, 432.0], [257.033691, 560.0], [257.036194, 371.0], [257.036194, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 954.4824 Da; putative annotation: N/A; putative formula: C46H62N14O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_19:scan:1376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336509", "EXTRACTSCAN": "14970", "SCANS": "14970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9720100000-4b248b06916300fee053"}, "peaks": [[59.012299, 999.0], [61.960999, 249.0], [71.012299, 802.0], [73.027802, 329.0], [73.517197, 324.0], [82.2789, 296.0], [84.289803, 327.0], [85.028099, 514.0], [89.023201, 792.0], [95.012604, 419.0], [101.023003, 687.0], [112.015198, 356.0], [112.984497, 592.0], [113.023003, 970.0], [131.033096, 527.0], [143.033997, 506.0], [161.316696, 315.0], [167.589493, 350.0], [205.070496, 380.0], [209.533096, 326.0], [210.613693, 356.0], [218.612305, 382.0], [418.0271, 364.0], [448.997009, 349.0], [534.323181, 376.0], [764.410889, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Butanone, 1-(2,5-dihydroxyphenyl)-3-hydroxy- (delta mass: 116.1031 Da; putative annotation: N/A; putative formula: C4H12N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Cal04_36hr_2_PLipid_027_NEG_150mm_16Feb16_Polaroid_HSST3-02:scan:2432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336510", "EXTRACTSCAN": "14971", "SCANS": "14971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0390000000-2f9e2f2f65f2cc979462"}, "peaks": [[136.968506, 221.0], [195.058105, 450.0], [237.236603, 164.0], [267.140991, 787.0], [293.163208, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 85.8576 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.909000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336511", "EXTRACTSCAN": "14972", "SCANS": "14972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-6fd646939a267cfcd52b"}, "peaks": [[59.012299, 25.0], [61.9869, 285.0], [71.012299, 24.0], [72.991798, 11.0], [75.007301, 148.0], [85.028099, 12.0], [87.007301, 37.0], [89.023003, 12.0], [99.007401, 14.0], [112.984299, 999.0], [113.987701, 16.0], [128.958298, 117.0], [129.017899, 63.0], [129.974594, 118.0], [177.039505, 12.0], [195.050201, 387.0], [196.054092, 53.0], [197.054596, 12.0], [280.02829, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 146.01 Da; putative annotation: N/A; putative formula: C5HF3N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:5681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336512", "EXTRACTSCAN": "14973", "SCANS": "14973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1940000000-2d8a609c508d162a1695"}, "peaks": [[50.648102, 79.0], [51.283401, 73.0], [57.021801, 71.0], [64.151802, 81.0], [65.658203, 80.0], [68.0877, 73.0], [73.386497, 91.0], [81.277603, 89.0], [99.393204, 85.0], [107.037598, 101.0], [122.061096, 224.0], [129.500504, 81.0], [131.168396, 91.0], [135.008804, 321.0], [136.016403, 147.0], [137.0242, 104.0], [151.039902, 930.0], [163.003906, 443.0], [166.050903, 306.0], [178.0271, 144.0], [185.824203, 95.0], [191.034805, 207.0], [192.030594, 113.0], [192.038605, 114.0], [193.050293, 257.0], [194.054001, 129.0], [194.908798, 76.0], [199.537903, 78.0], [202.5905, 82.0], [210.040894, 208.0], [217.214996, 99.0], [219.029602, 99.0], [237.040207, 999.0], [238.043793, 192.0], [239.019608, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 67.996 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:4815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336513", "EXTRACTSCAN": "14974", "SCANS": "14974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7c-3970000000-428ada237aa5e140d675"}, "peaks": [[50.431, 68.0], [51.621601, 75.0], [52.561798, 99.0], [57.271, 82.0], [58.5214, 102.0], [58.833099, 89.0], [70.644501, 75.0], [81.628998, 90.0], [91.913101, 261.0], [91.915901, 103.0], [98.511703, 94.0], [99.008301, 165.0], [113.175797, 89.0], [123.045403, 106.0], [130.310593, 99.0], [137.024506, 132.0], [137.577393, 106.0], [151.026001, 327.0], [151.039993, 484.0], [163.273895, 105.0], [167.020706, 105.0], [172.332108, 113.0], [177.019104, 151.0], [179.570694, 91.0], [187.1492, 90.0], [191.0354, 278.0], [191.919998, 120.0], [192.030899, 108.0], [193.050598, 288.0], [195.029694, 380.0], [210.040497, 129.0], [217.544296, 106.0], [219.029602, 440.0], [221.008896, 357.0], [237.040298, 999.0], [238.0439, 295.0], [257.151398, 109.0], [261.610107, 123.0], [281.029602, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 288.1933 Da; putative annotation: N/A; putative formula: C15H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:1407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336514", "EXTRACTSCAN": "14975", "SCANS": "14975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9603300000-d0465b151cb3b4d88247"}, "peaks": [[55.018101, 55.0], [57.033798, 55.0], [58.005199, 56.0], [59.013199, 311.0], [69.033897, 25.0], [71.013298, 832.0], [72.992599, 140.0], [73.028999, 178.0], [83.013496, 200.0], [85.029099, 360.0], [86.0009, 23.0], [87.008598, 65.0], [89.0242, 333.0], [95.013702, 36.0], [97.029404, 48.0], [99.008904, 86.0], [101.024399, 642.0], [111.008598, 77.0], [113.024498, 163.0], [115.0401, 30.0], [125.0242, 44.0], [131.034698, 241.0], [133.029694, 106.0], [135.044296, 27.0], [141.128693, 27.0], [143.0354, 28.0], [147.368607, 19.0], [149.045303, 103.0], [161.0242, 249.0], [161.045197, 175.0], [217.358093, 21.0], [233.066406, 79.0], [249.447906, 20.0], [305.197113, 999.0], [374.969086, 20.0], [437.096405, 33.0], [437.149292, 179.0], [437.238586, 903.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-Methyl-L-tyrosine (delta mass: 208.1823 Da; putative annotation: N/A; putative formula: C14H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_15_11:scan:3775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336515", "EXTRACTSCAN": "14976", "SCANS": "14976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-8fadcec4bddd1a580ec5"}, "peaks": [[58.028099, 12.0], [66.625, 136.0], [66.626701, 15.0], [86.023102, 12.0], [88.038803, 11.0], [96.923203, 16.0], [106.0411, 29.0], [107.048798, 205.0], [133.064804, 52.0], [150.091507, 11.0], [177.055206, 39.0], [194.081604, 999.0], [224.201904, 38.0], [250.217499, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 197.0448 Da; putative annotation: N/A; putative formula: C8H3N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_blank2_02:scan:10599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336516", "EXTRACTSCAN": "14977", "SCANS": "14977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9500000000-41d8f2b0aecac41d9606"}, "peaks": [[50.845901, 142.0], [52.273102, 161.0], [57.383499, 141.0], [59.012001, 899.0], [65.316597, 149.0], [67.600502, 441.0], [67.602501, 901.0], [71.0121, 816.0], [83.230103, 165.0], [89.022797, 999.0], [96.926598, 221.0], [97.027901, 176.0], [101.022903, 268.0], [107.781502, 147.0], [115.038902, 281.0], [119.033699, 352.0], [142.049896, 410.0], [154.920502, 170.0], [157.245697, 198.0], [160.060501, 630.0], [172.933105, 172.0], [179.054993, 272.0], [190.824493, 184.0], [197.389297, 173.0], [239.409805, 146.0], [256.343597, 181.0], [300.437897, 169.0], [312.752899, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 88.0885 Da; putative annotation: N/A; putative formula: CH8N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:3475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336517", "EXTRACTSCAN": "14978", "SCANS": "14978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2900000000-4c27d3a5b69e0ba3232a"}, "peaks": [[72.9916, 292.0], [83.012199, 47.0], [83.706802, 12.0], [85.028, 98.0], [87.007401, 14.0], [87.079903, 19.0], [95.983902, 13.0], [99.007401, 36.0], [101.023102, 38.0], [104.791199, 14.0], [111.007301, 999.0], [115.038597, 28.0], [129.017807, 48.0], [144.994995, 129.0], [154.997406, 123.0], [173.008102, 248.0], [173.115204, 40.0], [192.9879, 34.0], [199.096802, 52.0], [217.050797, 17.0], [217.106201, 21.0], [220.983597, 23.0], [233.440399, 16.0], [236.651398, 15.0], [261.001404, 17.0], [261.098694, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Albuterol (delta mass: 43.1032 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta4b_18HRS_C_LIPID_012_NEG_24Mar16_Legolas_Mclass:scan:3197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336518", "EXTRACTSCAN": "14979", "SCANS": "14979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0190000000-912cd8991d78a82690af"}, "peaks": [[106.064201, 122.0], [154.014694, 111.0], [182.9198, 292.0], [204.235992, 437.0], [205.249298, 144.0], [207.284607, 241.0], [213.125, 327.0], [221.312302, 565.0], [237.186996, 386.0], [238.149994, 999.0], [263.22171, 674.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 134.0735 Da; putative annotation: N/A; putative formula: C2H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_026:scan:1523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336519", "EXTRACTSCAN": "14980", "SCANS": "14980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9800000000-55b3ca682ba0d0d2cb03"}, "peaks": [[57.033501, 742.0], [59.012798, 831.0], [71.012703, 268.0], [72.991501, 866.0], [73.028397, 268.0], [83.048897, 263.0], [85.028099, 384.0], [87.0075, 506.0], [87.044197, 219.0], [95.0494, 332.0], [111.042999, 310.0], [113.023201, 283.0], [123.043098, 362.0], [123.080299, 313.0], [135.078903, 414.0], [137.059402, 348.0], [149.095703, 403.0], [151.075394, 396.0], [159.080704, 368.0], [177.089706, 999.0], [179.067505, 304.0], [232.167007, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 145.8129 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.869000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ57_neg_1:scan:181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336520", "EXTRACTSCAN": "14981", "SCANS": "14981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02g9-9541000000-79d8a63a7890ac19538b"}, "peaks": [[52.208401, 227.0], [59.012901, 707.0], [71.012901, 544.0], [73.028503, 455.0], [79.567902, 235.0], [83.012901, 206.0], [85.028603, 614.0], [87.007698, 614.0], [88.127701, 225.0], [88.792503, 221.0], [89.023598, 407.0], [101.023499, 564.0], [113.0233, 833.0], [128.5242, 188.0], [131.033707, 231.0], [161.045197, 225.0], [183.344604, 214.0], [193.070999, 338.0], [218.708801, 460.0], [218.735992, 999.0], [221.498703, 233.0], [288.89679, 390.0], [303.160187, 357.0], [325.14679, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 122.036 Da; putative annotation: N/A; putative formula: CH7N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S2_W1:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336521", "EXTRACTSCAN": "14982", "SCANS": "14982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2970000000-cb227830901cf64edc6d"}, "peaks": [[55.0201, 66.0], [59.013199, 114.0], [73.028603, 25.0], [79.019302, 26.0], [83.014801, 162.0], [99.0457, 133.0], [113.024399, 205.0], [121.066803, 98.0], [123.0448, 33.0], [125.023804, 165.0], [125.039497, 66.0], [127.041496, 100.0], [137.079803, 69.0], [139.041107, 279.0], [142.067993, 106.0], [149.062195, 108.0], [167.036697, 153.0], [169.050095, 77.0], [185.041794, 121.0], [192.0401, 82.0], [193.048996, 267.0], [197.049194, 62.0], [211.063004, 494.0], [211.110199, 172.0], [271.081604, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 32.0253 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_2:scan:3538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336522", "EXTRACTSCAN": "14983", "SCANS": "14983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-3900000000-15152dabad46234666d3"}, "peaks": [[57.033401, 45.0], [59.012798, 242.0], [71.012703, 377.0], [72.991898, 22.0], [73.028297, 105.0], [75.007401, 67.0], [80.963799, 76.0], [85.022903, 18.0], [85.028297, 244.0], [87.043503, 27.0], [88.0149, 19.0], [89.0233, 135.0], [97.028397, 109.0], [97.670197, 15.0], [99.007202, 22.0], [101.023201, 445.0], [103.038902, 47.0], [113.0233, 100.0], [115.038902, 93.0], [117.054199, 23.0], [119.129097, 21.0], [126.998497, 21.0], [127.038498, 31.0], [128.995102, 21.0], [129.0177, 25.0], [130.991394, 999.0], [131.000793, 19.0], [131.033798, 40.0], [131.994797, 36.0], [145.049103, 30.0], [147.005707, 31.0], [154.991806, 196.0], [160.841293, 115.0], [161.044403, 29.0], [163.060104, 497.0], [164.063904, 27.0], [166.991196, 22.0], [174.999496, 102.0], [176.894501, 46.0], [177.075699, 36.0], [194.904495, 146.0], [194.988403, 55.0], [195.005997, 66.0], [195.028503, 31.0], [195.050095, 60.0], [195.086594, 355.0], [195.108505, 27.0], [195.1147, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Keto-1-methyl-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (delta mass: 16.018 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048167TP84_3Philic_P3b12_01_14238:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336523", "EXTRACTSCAN": "14984", "SCANS": "14984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0090000000-16b08ae601cc39584451"}, "peaks": [[69.4142, 14.0], [96.010399, 24.0], [96.959099, 14.0], [101.210197, 12.0], [114.433197, 11.0], [116.929604, 26.0], [133.065201, 41.0], [140.107605, 31.0], [143.107605, 37.0], [195.055298, 26.0], [197.098801, 21.0], [203.865707, 20.0], [204.091293, 22.0], [204.488602, 12.0], [207.565094, 35.0], [226.040695, 25.0], [236.119904, 13.0], [237.031998, 48.0], [239.1763, 22.0], [239.202896, 22.0], [240.090897, 17.0], [251.027893, 23.0], [251.050003, 198.0], [251.205093, 13.0], [252.057297, 40.0], [253.067398, 25.0], [254.068802, 28.0], [255.088394, 21.0], [265.052704, 35.0], [267.079498, 851.0], [267.642487, 17.0], [267.762299, 22.0], [267.792511, 11.0], [267.831604, 20.0], [267.892212, 17.0], [268.084015, 69.0], [268.815704, 17.0], [269.08429, 59.0], [269.144196, 17.0], [269.877502, 12.0], [270.507385, 11.0], [270.978302, 11.0], [281.248688, 13.0], [282.079315, 28.0], [282.106293, 18.0], [282.950989, 21.0], [283.083801, 54.0], [283.110596, 999.0], [283.263885, 187.0], [283.432007, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 120.094 Da; putative annotation: N/A; putative formula: C9H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336524", "EXTRACTSCAN": "14985", "SCANS": "14985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9742000000-561feabb60832b31e52c"}, "peaks": [[57.033699, 176.0], [59.012798, 857.0], [71.012901, 792.0], [71.0494, 156.0], [72.992203, 261.0], [73.028503, 564.0], [75.8386, 137.0], [80.700897, 131.0], [85.028603, 423.0], [87.007698, 231.0], [89.023201, 173.0], [97.065002, 196.0], [98.380203, 117.0], [99.008003, 169.0], [101.023201, 303.0], [105.965401, 124.0], [109.028503, 132.0], [109.064903, 138.0], [113.023598, 290.0], [113.059898, 174.0], [115.0392, 412.0], [119.033501, 150.0], [125.059799, 323.0], [134.818298, 147.0], [137.096298, 253.0], [139.075897, 391.0], [151.111694, 193.0], [157.086594, 404.0], [171.102295, 173.0], [195.101303, 142.0], [220.185806, 273.0], [220.208496, 246.0], [235.007202, 999.0], [253.087006, 397.0], [281.633209, 123.0], [301.13031, 352.0], [301.166412, 595.0], [301.215515, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 760.3353 Da; putative annotation: N/A; putative formula: C36H58O13P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336525", "EXTRACTSCAN": "14986", "SCANS": "14986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-8910000002-aaa1a7bb17fd5925ccb1"}, "peaks": [[54.682598, 94.0], [59.0131, 999.0], [61.7924, 120.0], [62.984501, 104.0], [71.013199, 678.0], [85.029198, 272.0], [89.024002, 705.0], [89.187401, 105.0], [95.013298, 108.0], [101.024002, 599.0], [103.564796, 122.0], [113.024399, 664.0], [119.034698, 419.0], [120.979897, 131.0], [125.024498, 191.0], [143.035095, 111.0], [148.308304, 123.0], [155.703094, 128.0], [161.045395, 333.0], [161.888397, 123.0], [175.497696, 135.0], [179.056198, 480.0], [221.066605, 453.0], [249.758102, 123.0], [322.933685, 153.0], [615.282471, 182.0], [939.39447, 954.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 954.5522 Da; putative annotation: N/A; putative formula: C56H79N2O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:5453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336526", "EXTRACTSCAN": "14987", "SCANS": "14987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-6942060000-30567bbfd3e5c440ee06"}, "peaks": [[51.879101, 86.0], [55.273499, 86.0], [59.014198, 180.0], [62.132599, 79.0], [71.014099, 253.0], [84.096298, 76.0], [86.424698, 76.0], [87.0093, 128.0], [89.024902, 353.0], [96.854897, 81.0], [99.093399, 66.0], [101.025101, 354.0], [112.985703, 99.0], [113.025299, 334.0], [119.035896, 122.0], [121.179001, 73.0], [123.263802, 81.0], [125.025002, 276.0], [143.035507, 147.0], [155.7202, 78.0], [161.0457, 174.0], [176.225906, 76.0], [179.057404, 258.0], [221.067596, 92.0], [277.218109, 934.0], [287.971313, 79.0], [318.458191, 87.0], [357.208008, 87.0], [379.126801, 136.0], [383.122009, 225.0], [397.137787, 139.0], [415.151093, 93.0], [541.18158, 382.0], [559.190979, 999.0], [577.19928, 159.0], [837.4375, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 126.0294 Da; putative annotation: N/A; putative formula: C2H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084286:GNPS00001_A2_n:scan:36", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336527", "EXTRACTSCAN": "14988", "SCANS": "14988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-95a5fbea14754f94457b"}, "peaks": [[51.8391, 13.0], [54.110199, 14.0], [54.584702, 15.0], [57.067101, 15.0], [59.012501, 18.0], [59.049099, 19.0], [64.581596, 15.0], [72.9814, 18.0], [74.266197, 19.0], [81.952301, 17.0], [85.0439, 17.0], [103.038696, 65.0], [107.686096, 17.0], [128.049301, 913.0], [129.052704, 38.0], [129.223404, 19.0], [162.934601, 16.0], [172.039505, 999.0], [173.042892, 44.0], [181.889694, 17.0], [184.991699, 17.0], [194.965393, 19.0], [226.958496, 17.0], [236.032898, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 30.0098 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098387_n:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336528", "EXTRACTSCAN": "14989", "SCANS": "14989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0910000000-4568ba2b66407017ecf4"}, "peaks": [[57.033199, 18.0], [59.012402, 61.0], [69.032997, 18.0], [71.012199, 19.0], [73.027603, 17.0], [81.032799, 18.0], [85.027901, 25.0], [95.0121, 31.0], [95.0485, 24.0], [97.027603, 25.0], [97.064301, 36.0], [99.007202, 27.0], [101.022797, 36.0], [109.027802, 37.0], [111.043503, 25.0], [113.022903, 23.0], [115.074799, 19.0], [121.0644, 22.0], [123.043503, 40.0], [125.023003, 41.0], [130.982101, 18.0], [136.015503, 16.0], [137.059494, 16.0], [139.038696, 69.0], [139.0746, 19.0], [141.054199, 32.0], [150.054993, 19.0], [151.038803, 17.0], [152.0103, 23.0], [153.018295, 107.0], [155.018799, 19.0], [159.065201, 406.0], [159.101395, 34.0], [162.997894, 18.0], [164.010498, 367.0], [165.018097, 25.0], [165.054199, 29.0], [167.033997, 99.0], [169.050003, 58.0], [179.033997, 377.0], [180.911407, 33.0], [182.021194, 125.0], [183.028793, 18.0], [183.064499, 22.0], [197.044693, 999.0], [209.045197, 19.0], [212.032394, 47.0], [227.021393, 65.0], [227.055496, 350.0], [227.089005, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 664.3468 Da; putative annotation: N/A; putative formula: C36H56O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-B-CC:scan:8832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336529", "EXTRACTSCAN": "14990", "SCANS": "14990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kl-5920000000-ef5cc62c8f00f58538f6"}, "peaks": [[59.012699, 107.0], [71.012199, 356.0], [71.428101, 126.0], [72.991501, 533.0], [80.963699, 157.0], [85.028099, 304.0], [89.625801, 110.0], [98.711403, 125.0], [103.002502, 151.0], [105.017998, 253.0], [113.023102, 999.0], [159.419601, 142.0], [161.007904, 200.0], [175.024002, 248.0], [181.526398, 119.0], [193.034897, 640.0], [236.539993, 128.0], [266.129791, 167.0], [279.232208, 304.0], [281.968689, 130.0], [491.779114, 137.0], [610.857971, 145.0], [785.153381, 144.0], [839.495911, 305.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Dehydrocurvularin (delta mass: 136.0218 Da; putative annotation: N/A; putative formula: C3H9N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_GE8_01_8231:scan:365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336530", "EXTRACTSCAN": "14991", "SCANS": "14991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-b97ef3c32dd07871b7e7"}, "peaks": [[123.045097, 36.0], [135.009003, 18.0], [175.035797, 32.0], [189.050598, 13.0], [203.102295, 15.0], [244.076599, 10.0], [245.122894, 24.0], [289.107697, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 142.0633 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:2157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336531", "EXTRACTSCAN": "14992", "SCANS": "14992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-5943000000-c64a3c32d93000430c92"}, "peaks": [[59.012501, 125.0], [69.033302, 68.0], [72.991699, 127.0], [79.9561, 66.0], [88.0392, 999.0], [93.033302, 55.0], [94.028801, 176.0], [95.012604, 162.0], [96.959, 95.0], [97.028702, 77.0], [101.023102, 97.0], [108.0205, 52.0], [109.027901, 86.0], [121.028099, 123.0], [122.035896, 138.0], [123.0075, 488.0], [123.044098, 64.0], [133.064499, 53.0], [135.044098, 68.0], [136.015198, 152.0], [136.039307, 46.0], [137.059296, 83.0], [138.030899, 96.0], [138.054306, 95.0], [150.031006, 118.0], [151.038803, 164.0], [161.022507, 45.0], [163.039001, 86.0], [165.054092, 52.0], [166.998306, 178.0], [168.065399, 60.0], [173.060196, 51.0], [182.020996, 376.0], [197.044998, 636.0], [216.078598, 112.0], [231.101898, 90.0], [233.082001, 63.0], [249.1129, 66.0], [250.107895, 173.0], [259.096893, 129.0], [277.107391, 293.0], [295.046814, 52.0], [295.084991, 55.0], [295.118713, 635.0], [338.999786, 63.0], [339.035889, 98.0], [339.072388, 147.0], [339.109009, 225.0], [339.165802, 857.0], [339.20401, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norphenylephrine (delta mass: 171.055 Da; putative annotation: N/A; putative formula: C8H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_506:scan:7520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336532", "EXTRACTSCAN": "14993", "SCANS": "14993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-a7da448d3b552e95e5e5"}, "peaks": [[50.899601, 17.0], [53.2005, 16.0], [54.137299, 19.0], [64.724098, 18.0], [75.023804, 46.0], [78.121902, 26.0], [82.436501, 20.0], [84.990898, 28.0], [91.911903, 22.0], [92.050499, 201.0], [93.034302, 49.0], [95.0504, 24.0], [96.960098, 44.0], [107.050301, 30.0], [108.021797, 73.0], [109.029602, 255.0], [121.029602, 184.0], [122.037498, 851.0], [123.045303, 999.0], [124.016403, 103.0], [134.061401, 356.0], [135.045395, 303.0], [137.024506, 148.0], [145.859802, 21.0], [149.061005, 229.0], [154.027496, 145.0], [157.538498, 22.0], [179.071106, 28.0], [272.979706, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 701.5351 Da; putative annotation: N/A; putative formula: C42H67N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1402.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC28_MSMS_950_2000:scan:3429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336533", "EXTRACTSCAN": "14994", "SCANS": "14994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0070000900-b1ab7b091819db1c50ca"}, "peaks": [[140.011795, 22.0], [196.038498, 13.0], [239.238602, 15.0], [253.217896, 24.0], [255.233398, 42.0], [281.248688, 851.0], [282.252411, 89.0], [418.274597, 10.0], [436.285004, 45.0], [700.529785, 999.0], [701.532715, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 16.0125 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_B:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336534", "EXTRACTSCAN": "14995", "SCANS": "14995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-f3049ccc1c593f2d9d6c"}, "peaks": [[75.007301, 442.0], [87.007301, 104.0], [99.007401, 125.0], [116.927002, 105.0], [129.018097, 392.0], [134.974304, 212.0], [159.011093, 74.0], [176.044296, 497.0], [176.894394, 999.0], [177.021606, 340.0], [177.039703, 456.0], [177.893997, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 574.3726 Da; putative annotation: N/A; putative formula: C31H58O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.434000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336535", "EXTRACTSCAN": "14996", "SCANS": "14996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9711000000-54b3f9566512ddb5fcdc"}, "peaks": [[59.012798, 999.0], [61.966499, 119.0], [66.385101, 130.0], [68.994499, 277.0], [71.012703, 475.0], [72.992203, 299.0], [73.028503, 734.0], [75.0075, 317.0], [83.049301, 299.0], [85.028198, 463.0], [87.007599, 580.0], [87.043999, 158.0], [89.023201, 370.0], [95.279999, 123.0], [97.028198, 148.0], [99.007599, 338.0], [99.0439, 171.0], [101.0233, 425.0], [103.038803, 311.0], [111.007698, 141.0], [111.562401, 118.0], [112.9851, 284.0], [115.039299, 611.0], [119.0336, 184.0], [120.376198, 132.0], [125.096901, 127.0], [127.038597, 213.0], [131.033905, 494.0], [134.046906, 295.0], [139.039001, 142.0], [143.034103, 707.0], [145.049393, 270.0], [151.039398, 146.0], [163.061203, 584.0], [163.0737, 122.0], [205.071503, 855.0], [225.185699, 376.0], [303.273102, 267.0], [317.210602, 181.0], [333.210388, 147.0], [335.529388, 136.0], [351.218414, 478.0], [535.311523, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cinchonamine CollisionEnergy:102040 (delta mass: 67.9947 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE15:scan:6056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336536", "EXTRACTSCAN": "14997", "SCANS": "14997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0490000000-a364f757c93380b3b279"}, "peaks": [[107.235802, 11.0], [112.985497, 561.0], [158.9785, 102.0], [207.9133, 40.0], [226.965897, 108.0], [227.201401, 58.0], [271.024811, 12.0], [295.188904, 999.0], [299.020111, 44.0], [363.176392, 10.0], [363.22049, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 46.0028 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D3_TF_A_Lip_Neg:scan:882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336537", "EXTRACTSCAN": "14998", "SCANS": "14998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wc0-1912120000-aca10a0ab3f5d4c14f15"}, "peaks": [[73.028999, 192.0], [83.7528, 48.0], [89.023804, 361.0], [97.0289, 73.0], [101.023804, 511.0], [112.984901, 108.0], [113.023804, 582.0], [117.845497, 55.0], [119.034203, 184.0], [122.823097, 48.0], [125.438904, 65.0], [131.034607, 58.0], [131.583801, 50.0], [143.034302, 166.0], [147.285294, 63.0], [147.293198, 55.0], [147.303894, 136.0], [147.314194, 243.0], [147.3237, 79.0], [147.333496, 88.0], [147.342499, 60.0], [161.0448, 885.0], [173.407898, 400.0], [179.055298, 774.0], [221.065598, 575.0], [263.076691, 61.0], [281.085999, 73.0], [323.097198, 194.0], [341.107086, 401.0], [383.117889, 819.0], [425.128387, 354.0], [430.069794, 64.0], [443.139313, 125.0], [503.160095, 999.0], [503.277405, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 208.0564 Da; putative annotation: N/A; putative formula: C5H15N4O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D3_TF_A_Lip_Neg:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336538", "EXTRACTSCAN": "14999", "SCANS": "14999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-1923120000-8636036ede76eaadf272"}, "peaks": [[73.028999, 185.0], [73.898102, 69.0], [79.990196, 78.0], [83.770401, 78.0], [85.0289, 104.0], [89.023804, 480.0], [101.023804, 517.0], [107.829498, 78.0], [108.936302, 75.0], [112.985001, 89.0], [113.023804, 710.0], [119.034302, 328.0], [121.028801, 472.0], [134.081802, 79.0], [140.673004, 74.0], [143.034302, 147.0], [161.0448, 921.0], [171.014893, 81.0], [173.400497, 201.0], [173.410004, 523.0], [179.055298, 740.0], [221.065598, 538.0], [271.140289, 306.0], [277.143188, 609.0], [318.978088, 132.0], [323.097412, 142.0], [341.107391, 616.0], [343.098389, 97.0], [368.973907, 81.0], [370.371887, 74.0], [383.118011, 780.0], [402.406891, 84.0], [425.127808, 357.0], [439.228607, 80.0], [443.140411, 116.0], [503.160614, 999.0], [503.260712, 426.0], [506.513092, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 98.073 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:2398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336539", "EXTRACTSCAN": "15000", "SCANS": "15000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-5590000000-b8d3719ddf8437552344"}, "peaks": [[50.149601, 54.0], [57.033298, 73.0], [59.012501, 410.0], [70.967102, 124.0], [71.012604, 83.0], [73.028, 155.0], [75.007599, 89.0], [82.837601, 65.0], [85.028198, 74.0], [87.043602, 68.0], [97.064499, 244.0], [99.080399, 103.0], [113.095901, 71.0], [115.074402, 74.0], [135.233093, 54.0], [136.038803, 102.0], [156.041397, 58.0], [167.106506, 101.0], [169.086105, 179.0], [177.054398, 78.0], [185.117203, 135.0], [187.096497, 745.0], [211.097107, 105.0], [229.107697, 553.0], [232.074005, 131.0], [247.024902, 106.0], [247.061798, 97.0], [247.095993, 98.0], [247.1185, 999.0], [247.155502, 513.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactinol (delta mass: 144.0428 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336540", "EXTRACTSCAN": "15001", "SCANS": "15001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2906000000-d3f74e71468fba9120bf"}, "peaks": [[57.036999, 61.0], [59.015598, 94.0], [89.024101, 166.0], [99.0495, 81.0], [101.022903, 272.0], [113.025703, 130.0], [119.032898, 310.0], [125.022903, 30.0], [143.031204, 162.0], [149.041397, 66.0], [161.043106, 412.0], [179.050995, 163.0], [323.097412, 97.0], [341.106293, 999.0], [341.124908, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 13-Hydroxy-9Z,11E-octadecadienoic acid (delta mass: 74.0369 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:17670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336541", "EXTRACTSCAN": "15002", "SCANS": "15002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0390000000-92913b3c71d2c2ae31c8"}, "peaks": [[59.0168, 20.0], [84.020897, 10.0], [89.026398, 17.0], [113.0989, 10.0], [123.117401, 12.0], [125.098099, 14.0], [151.116592, 26.0], [155.106598, 30.0], [171.102005, 416.0], [172.103699, 14.0], [177.130707, 20.0], [179.145203, 17.0], [181.123795, 26.0], [185.117401, 11.0], [185.131393, 11.0], [195.139206, 277.0], [196.143707, 28.0], [205.197296, 15.0], [209.117401, 17.0], [233.220993, 12.0], [251.240799, 11.0], [259.204315, 13.0], [275.205414, 52.0], [277.216797, 999.0], [277.322113, 17.0], [278.222687, 120.0], [278.556091, 16.0], [293.223907, 21.0], [295.227997, 928.0], [295.260712, 21.0], [296.231415, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 163.0254 Da; putative annotation: N/A; putative formula: C2H6N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.40.HWS1_neg:scan:2060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336542", "EXTRACTSCAN": "15003", "SCANS": "15003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-b1caad0f78ffde1dd763"}, "peaks": [[85.028801, 29.0], [101.024101, 96.0], [103.055, 85.0], [108.022301, 103.0], [111.0075, 29.0], [113.023804, 50.0], [119.051498, 32.0], [122.0364, 124.0], [123.045197, 367.0], [134.037003, 51.0], [135.044495, 222.0], [144.083893, 38.0], [147.0448, 260.0], [148.049393, 34.0], [161.046494, 109.0], [164.071594, 999.0], [164.6707, 29.0], [165.054596, 47.0], [165.074905, 107.0], [167.034302, 121.0], [206.083206, 31.0], [236.093796, 54.0], [281.246002, 30.0], [283.263611, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 504.2798 Da; putative annotation: N/A; putative formula: C22H40N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336543", "EXTRACTSCAN": "15004", "SCANS": "15004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-722b9df251f35392ba75"}, "peaks": [[117.033203, 15.0], [133.028198, 28.0], [134.036194, 25.0], [135.0439, 259.0], [136.047195, 11.0], [137.023193, 36.0], [161.0233, 77.0], [178.026306, 17.0], [179.033905, 365.0], [180.037399, 21.0], [192.041901, 10.0], [193.049698, 999.0], [194.052994, 62.0], [209.059906, 11.0], [237.055298, 30.0], [309.039886, 22.0], [311.055786, 19.0], [373.092407, 44.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 88.0883 Da; putative annotation: N/A; putative formula: CH8N6O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6458:QC20200804QCX02N:scan:1763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336544", "EXTRACTSCAN": "15005", "SCANS": "15005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-9510000000-b4fd6ff3e44a12203e32"}, "peaks": [[50.105202, 16.0], [51.880001, 14.0], [53.546398, 13.0], [53.756001, 14.0], [54.3349, 13.0], [55.0172, 98.0], [57.032902, 82.0], [59.009201, 34.0], [59.012199, 999.0], [61.986599, 31.0], [68.845398, 17.0], [69.323601, 16.0], [71.0121, 706.0], [73.027802, 361.0], [74.022797, 16.0], [75.007103, 19.0], [83.012199, 243.0], [85.027802, 497.0], [85.999603, 21.0], [87.007004, 35.0], [87.080101, 24.0], [88.038902, 36.0], [89.022697, 41.0], [95.011902, 29.0], [99.006897, 116.0], [101.022697, 935.0], [101.027802, 20.0], [113.022697, 389.0], [129.932907, 21.0], [130.942093, 110.0], [132.028595, 87.0], [132.778, 17.0], [145.965103, 26.0], [159.028503, 39.0], [160.075104, 20.0], [161.044098, 226.0], [165.956299, 66.0], [189.955795, 21.0], [207.966507, 99.0], [246.4272, 18.0], [249.134094, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 62.0163 Da; putative annotation: N/A; putative formula: C5H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN01_NEGATIVE:scan:2822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336545", "EXTRACTSCAN": "15006", "SCANS": "15006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9400000000-daf7afb973bd1032c0b6"}, "peaks": [[55.017601, 59.0], [57.0331, 26.0], [58.004601, 25.0], [59.012501, 938.0], [69.033302, 13.0], [71.012398, 999.0], [72.991501, 23.0], [73.028, 175.0], [75.532501, 11.0], [79.092003, 11.0], [83.012398, 71.0], [85.028099, 113.0], [87.007202, 47.0], [89.0186, 18.0], [89.022903, 959.0], [91.038399, 17.0], [93.032997, 24.0], [94.0364, 22.0], [97.028, 13.0], [101.015999, 15.0], [101.022903, 637.0], [101.0298, 15.0], [107.048698, 205.0], [113.022797, 31.0], [119.0336, 83.0], [123.043297, 14.0], [131.033798, 41.0], [133.049393, 33.0], [149.0448, 12.0], [151.039093, 48.0], [151.059906, 489.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 165.0422 Da; putative annotation: N/A; putative formula: C8H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:3467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336546", "EXTRACTSCAN": "15007", "SCANS": "15007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-6905000000-9948595b24e7ff31e3f2"}, "peaks": [[57.033901, 43.0], [57.811798, 36.0], [58.005299, 43.0], [59.013199, 215.0], [59.8647, 34.0], [71.013397, 214.0], [72.992699, 97.0], [78.205299, 41.0], [81.595001, 35.0], [82.666298, 45.0], [85.029198, 93.0], [89.0242, 220.0], [92.0504, 64.0], [94.022202, 39.0], [101.024399, 154.0], [108.045799, 64.0], [113.024803, 77.0], [119.034798, 59.0], [120.0457, 198.0], [122.0616, 91.0], [136.040497, 60.0], [138.056198, 406.0], [153.628494, 41.0], [156.565002, 48.0], [164.035294, 628.0], [300.108612, 169.0], [341.702301, 47.0], [344.098694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Fucitol (delta mass: 46.0043 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_04:scan:2735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336547", "EXTRACTSCAN": "15008", "SCANS": "15008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-d83cac6ba9d43fe6eb0a"}, "peaks": [[59.012402, 91.0], [82.159798, 47.0], [89.023003, 75.0], [93.473396, 54.0], [101.022903, 93.0], [162.402893, 59.0], [165.075394, 999.0], [179.896805, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 458.3395 Da; putative annotation: N/A; putative formula: C29H46O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097007_n:scan:2020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336548", "EXTRACTSCAN": "15009", "SCANS": "15009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9310100000-27811557ae3269b476d2"}, "peaks": [[50.0494, 107.0], [53.899899, 96.0], [53.937099, 124.0], [59.012402, 995.0], [71.012398, 999.0], [73.027901, 235.0], [75.852402, 125.0], [85.028, 338.0], [87.007401, 288.0], [89.022903, 628.0], [94.633698, 133.0], [96.958702, 170.0], [98.0233, 140.0], [101.022903, 700.0], [105.9161, 121.0], [107.292801, 121.0], [108.049004, 111.0], [113.0233, 639.0], [161.045197, 203.0], [221.183105, 134.0], [293.179993, 368.0], [325.183594, 233.0], [413.342407, 435.0], [457.268402, 160.0], [637.311707, 172.0], [637.403687, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 448.3561 Da; putative annotation: N/A; putative formula: C29H52O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098494_n:scan:2220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336549", "EXTRACTSCAN": "15010", "SCANS": "15010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9701100000-b126885ec9b25e800720"}, "peaks": [[56.376598, 228.0], [59.012299, 999.0], [68.969299, 325.0], [71.012398, 583.0], [82.555496, 256.0], [89.023003, 962.0], [100.340302, 254.0], [101.023201, 581.0], [113.895897, 300.0], [119.033897, 223.0], [121.028198, 487.0], [125.096397, 349.0], [132.017105, 243.0], [151.194595, 256.0], [303.0401, 285.0], [331.704803, 277.0], [447.346405, 404.0], [462.217804, 337.0], [570.574585, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methoxybenzoic acid (delta mass: 135.9745 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097185_n:scan:605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336550", "EXTRACTSCAN": "15011", "SCANS": "15011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi3-1950000000-0ca76cd45f74b80c8e29"}, "peaks": [[77.022301, 95.0], [85.028, 128.0], [92.4813, 123.0], [93.033096, 211.0], [107.048401, 350.0], [109.4077, 104.0], [112.9842, 469.0], [121.028099, 256.0], [125.022797, 164.0], [125.059097, 106.0], [131.015198, 99.0], [151.038193, 540.0], [161.022903, 113.0], [163.466003, 131.0], [173.021103, 539.0], [175.036697, 320.0], [187.911896, 116.0], [219.027405, 999.0], [219.1026, 141.0], [241.009903, 320.0], [243.065201, 139.0], [287.151093, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 132.0422 Da; putative annotation: D-(?)-Ribose - 30.0 eV; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336551", "EXTRACTSCAN": "15012", "SCANS": "15012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2690000000-0c26f709415bf6bc4861"}, "peaks": [[59.013599, 76.0], [71.013802, 57.0], [74.006897, 34.0], [85.029198, 39.0], [86.0243, 16.0], [89.0243, 133.0], [101.024101, 22.0], [113.024399, 45.0], [116.017403, 38.0], [120.012199, 27.0], [124.007202, 64.0], [128.035202, 20.0], [131.024796, 10.0], [131.034897, 317.0], [149.045593, 80.0], [151.984604, 38.0], [162.022995, 97.0], [263.077209, 69.0], [281.087799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 176.0684 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336552", "EXTRACTSCAN": "15013", "SCANS": "15013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9600000000-b548193081ba3597b6bd"}, "peaks": [[50.865101, 129.0], [59.012501, 901.0], [61.9869, 725.0], [71.012398, 675.0], [75.031601, 170.0], [85.028297, 244.0], [85.260399, 126.0], [89.023003, 785.0], [101.023102, 999.0], [107.960197, 163.0], [113.023003, 379.0], [119.033302, 238.0], [119.135399, 135.0], [121.653503, 163.0], [167.290894, 138.0], [188.780396, 152.0], [193.071793, 370.0], [248.741104, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 178.0629 Da; putative annotation: 2-Hydroxy-3-(4-methoxyphenyl)propanoic acid; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_72LM_BESC-86-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run111:scan:2853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336553", "EXTRACTSCAN": "15014", "SCANS": "15014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-4904000000-4312fae099e8e2048fcc"}, "peaks": [[51.943001, 16.0], [53.165798, 20.0], [53.775101, 16.0], [53.901299, 18.0], [54.664799, 16.0], [57.313599, 21.0], [58.005199, 32.0], [59.0131, 94.0], [71.013298, 178.0], [72.9925, 24.0], [73.029099, 30.0], [83.013397, 21.0], [85.029297, 69.0], [87.008499, 120.0], [89.0242, 263.0], [101.024399, 202.0], [111.009102, 18.0], [113.0243, 101.0], [119.034897, 225.0], [136.991196, 48.0], [143.033997, 37.0], [145.029694, 132.0], [147.045105, 31.0], [161.024597, 72.0], [161.045303, 34.0], [162.032394, 148.0], [165.055298, 27.0], [177.055405, 288.0], [179.056107, 107.0], [180.042297, 104.0], [195.066101, 497.0], [198.461197, 23.0], [220.516693, 22.0], [256.301605, 23.0], [267.087799, 26.0], [297.061096, 26.0], [319.139801, 59.0], [321.148193, 25.0], [331.696289, 24.0], [357.118805, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 160.0372 Da; putative annotation: D-Glucono-delta-lactone - 40.0 eV; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E9:scan:76", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336554", "EXTRACTSCAN": "15015", "SCANS": "15015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-6900000000-832835c2183ad0206bb7"}, "peaks": [[57.033798, 23.0], [59.013302, 406.0], [68.9953, 38.0], [71.013397, 830.0], [71.049599, 14.0], [72.992599, 25.0], [73.028999, 57.0], [75.0084, 37.0], [78.958603, 27.0], [83.013603, 50.0], [83.049896, 15.0], [85.029198, 70.0], [87.0084, 31.0], [87.044899, 15.0], [89.0243, 609.0], [95.050201, 15.0], [96.993103, 97.0], [97.029404, 32.0], [97.065903, 56.0], [99.008797, 496.0], [99.044998, 23.0], [101.024498, 316.0], [112.985802, 119.0], [113.024696, 200.0], [113.061096, 36.0], [115.003899, 30.0], [115.040199, 61.0], [115.076698, 114.0], [117.056099, 24.0], [119.035103, 109.0], [125.024696, 17.0], [129.019104, 11.0], [131.035004, 34.0], [133.013901, 12.0], [141.056107, 30.0], [143.035095, 78.0], [149.045303, 17.0], [157.050598, 11.0], [159.030106, 801.0], [159.066406, 501.0], [159.080002, 15.0], [161.046005, 208.0], [161.082199, 999.0], [175.097794, 26.0], [179.056396, 125.0], [179.071793, 14.0], [181.072098, 36.0], [189.076797, 33.0], [221.066803, 69.0], [341.111786, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 192.0625 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:9541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336555", "EXTRACTSCAN": "15016", "SCANS": "15016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9633000000-bd86351f8336ec2366e9"}, "peaks": [[55.132099, 81.0], [55.944901, 106.0], [56.014099, 77.0], [59.013199, 434.0], [59.270802, 87.0], [63.703602, 94.0], [65.068398, 94.0], [67.710098, 87.0], [69.562202, 90.0], [71.013298, 470.0], [72.818497, 115.0], [75.656303, 99.0], [83.049896, 436.0], [87.5653, 94.0], [89.0242, 957.0], [94.250999, 112.0], [101.0243, 340.0], [105.8806, 100.0], [112.570099, 102.0], [112.985603, 165.0], [113.024399, 402.0], [115.498001, 111.0], [116.694, 115.0], [119.035103, 272.0], [121.029404, 235.0], [130.839401, 98.0], [140.998901, 101.0], [147.045395, 136.0], [171.438797, 95.0], [179.056396, 176.0], [183.197601, 105.0], [205.0867, 840.0], [206.091293, 124.0], [212.139099, 100.0], [255.086807, 113.0], [327.123291, 999.0], [328.126709, 316.0], [339.122803, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-Feruloylquinic acid (delta mass: 162.0318 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:1002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336556", "EXTRACTSCAN": "15017", "SCANS": "15017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xu-0904000000-6789f5d690e7a4765cda"}, "peaks": [[57.033798, 20.0], [67.6996, 149.0], [83.816299, 20.0], [111.360802, 19.0], [112.984398, 52.0], [114.195702, 21.0], [138.854202, 22.0], [146.807602, 20.0], [155.033905, 61.0], [161.866898, 20.0], [172.422806, 21.0], [173.0448, 999.0], [175.0392, 125.0], [176.011002, 72.0], [191.034393, 459.0], [193.050095, 181.0], [300.801697, 23.0], [337.092987, 130.0], [367.10379, 781.0], [471.243591, 24.0], [529.13562, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 616.3827 Da; putative annotation: N/A; putative formula: C32H56O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336557", "EXTRACTSCAN": "15018", "SCANS": "15018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-4910000000-c8c6368d6a78f7fa5fad"}, "peaks": [[54.433899, 11.0], [54.556, 11.0], [57.9743, 31.0], [58.0047, 19.0], [59.0126, 168.0], [66.682297, 12.0], [67.794899, 11.0], [71.012497, 203.0], [72.991798, 21.0], [74.559601, 12.0], [85.028198, 159.0], [87.0439, 336.0], [89.0177, 23.0], [89.023102, 368.0], [93.752403, 12.0], [96.998001, 19.0], [101.022797, 27.0], [101.059601, 999.0], [101.253601, 12.0], [112.985001, 15.0], [113.0233, 443.0], [115.075302, 84.0], [121.229797, 11.0], [125.059601, 68.0], [129.054703, 27.0], [131.033905, 482.0], [143.070404, 238.0], [149.044601, 110.0], [155.070801, 29.0], [161.080704, 12.0], [173.080994, 99.0], [173.731201, 12.0], [214.516907, 16.0], [233.102402, 75.0], [249.097305, 32.0], [253.191696, 20.0], [253.217102, 236.0], [275.243103, 13.0], [277.78009, 11.0], [278.395691, 11.0], [289.835388, 11.0], [333.156586, 17.0], [413.449188, 12.0], [485.312988, 99.0], [569.370422, 13.0], [587.382385, 50.0], [706.663086, 12.0], [765.484924, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 153.9951 Da; putative annotation: N/A; putative formula: C4H2N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_1_HILICneg:scan:14104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336558", "EXTRACTSCAN": "15019", "SCANS": "15019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-6679200000-9d20780cafa4664c82ab"}, "peaks": [[40.791801, 34.0], [43.7542, 31.0], [48.771999, 31.0], [60.558201, 34.0], [78.959198, 457.0], [95.520798, 31.0], [96.960403, 249.0], [96.970497, 76.0], [100.327103, 28.0], [138.979507, 48.0], [152.996399, 370.0], [171.007095, 414.0], [213.017395, 62.0], [241.003403, 703.0], [250.962402, 96.0], [259.02121, 206.0], [315.048889, 32.0], [332.9935, 52.0], [333.060303, 999.0], [352.987213, 30.0], [364.996399, 31.0], [372.989014, 47.0], [392.991486, 57.0], [413.013489, 235.0], [413.199188, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 40.0 eV (delta mass: 142.0238 Da; putative annotation: N/A; putative formula: C2H2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RM_BESC-388-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run868:scan:4706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336559", "EXTRACTSCAN": "15020", "SCANS": "15020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5904500000-27ae08a213a422542872"}, "peaks": [[59.013199, 520.0], [71.013397, 53.0], [89.0243, 126.0], [101.024597, 36.0], [113.024498, 37.0], [119.035004, 51.0], [141.016998, 999.0], [143.035095, 14.0], [161.046494, 17.0], [179.056305, 52.0], [341.108795, 505.0], [363.093414, 35.0], [423.112091, 592.0], [483.077606, 15.0], [483.189697, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 146.0491 Da; putative annotation: N/A; putative formula: C6H11O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336560", "EXTRACTSCAN": "15021", "SCANS": "15021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gr-5920000000-302db1dc09ae42266328"}, "peaks": [[57.033501, 290.0], [59.012798, 999.0], [71.012901, 321.0], [72.992203, 627.0], [73.028503, 379.0], [79.956497, 209.0], [80.964203, 555.0], [85.028503, 388.0], [86.023697, 215.0], [87.007797, 452.0], [97.028603, 266.0], [99.007698, 219.0], [101.023399, 399.0], [107.049301, 213.0], [111.044403, 209.0], [112.039398, 269.0], [113.023399, 385.0], [121.0644, 209.0], [123.044197, 272.0], [124.039803, 346.0], [125.060097, 242.0], [135.080795, 254.0], [137.060196, 314.0], [138.055298, 277.0], [139.0392, 196.0], [147.080795, 307.0], [149.096603, 343.0], [151.075897, 285.0], [154.050903, 224.0], [163.060501, 259.0], [163.076202, 245.0], [165.055206, 219.0], [165.091507, 279.0], [166.050507, 245.0], [173.096802, 239.0], [190.0867, 295.0], [191.070694, 373.0], [191.107407, 472.0], [193.0867, 223.0], [209.082001, 214.0], [209.915497, 247.0], [209.927094, 247.0], [234.1129, 212.0], [235.097107, 271.0], [253.107697, 269.0], [278.103699, 203.0], [296.113403, 262.0], [297.098206, 430.0], [323.077087, 206.0], [339.109314, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isousnic acid (delta mass: 208.0576 Da; putative annotation: N/A; putative formula: C11H14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:11094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336561", "EXTRACTSCAN": "15022", "SCANS": "15022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1019000000-49777e9df2dacf254ebf"}, "peaks": [[56.473701, 11.0], [56.546299, 11.0], [62.0812, 16.0], [63.5695, 12.0], [65.676399, 12.0], [66.2994, 13.0], [67.300499, 15.0], [70.086998, 15.0], [77.008202, 13.0], [80.431801, 16.0], [91.912697, 33.0], [91.915199, 19.0], [99.376701, 13.0], [108.368599, 16.0], [112.985703, 22.0], [125.024399, 20.0], [147.291901, 13.0], [169.014496, 67.0], [220.634995, 15.0], [237.053497, 18.0], [239.621094, 13.0], [269.046509, 18.0], [281.560699, 16.0], [285.040588, 112.0], [286.043915, 32.0], [300.999603, 42.0], [313.035095, 128.0], [314.038208, 19.0], [327.3685, 14.0], [328.058685, 254.0], [329.062195, 54.0], [343.082092, 999.0], [344.085602, 203.0], [345.089203, 27.0], [484.227905, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 286.2142 Da; putative annotation: N/A; putative formula: C16H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:11419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336562", "EXTRACTSCAN": "15023", "SCANS": "15023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-6931000000-0daf2b8bf640c8ac043d"}, "peaks": [[54.913399, 109.0], [57.162601, 117.0], [58.070702, 107.0], [59.013199, 999.0], [71.013298, 438.0], [73.0289, 318.0], [85.029198, 209.0], [89.024101, 522.0], [99.844704, 141.0], [101.0242, 641.0], [103.039803, 259.0], [110.421204, 127.0], [113.024399, 288.0], [119.035103, 285.0], [123.008904, 330.0], [143.034897, 157.0], [151.002899, 185.0], [157.220093, 135.0], [160.560303, 176.0], [163.061203, 376.0], [165.128403, 428.0], [178.949295, 191.0], [185.210098, 137.0], [189.091705, 233.0], [210.391296, 143.0], [223.133698, 178.0], [253.706406, 156.0], [265.144714, 251.0], [266.437592, 143.0], [269.230988, 156.0], [280.836609, 158.0], [287.222595, 376.0], [329.233398, 396.0], [339.572906, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 268.0788 Da; putative annotation: N/A; putative formula: C14H12N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336563", "EXTRACTSCAN": "15024", "SCANS": "15024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-2970000000-4a2007068a2f9f5ab13b"}, "peaks": [[59.013199, 75.0], [71.013298, 90.0], [75.008202, 40.0], [85.029099, 101.0], [87.0084, 40.0], [89.024101, 81.0], [95.013603, 23.0], [99.008499, 31.0], [101.0242, 40.0], [103.003601, 12.0], [113.024399, 215.0], [114.027802, 13.0], [115.003601, 15.0], [117.019501, 10.0], [119.035004, 24.0], [131.035004, 17.0], [133.014206, 57.0], [149.045593, 13.0], [173.045395, 20.0], [175.024796, 14.0], [179.055893, 13.0], [191.056107, 939.0], [192.059402, 74.0], [249.0616, 31.0], [267.072113, 999.0], [268.075409, 129.0], [269.076813, 13.0], [415.145508, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 146.0676 Da; putative annotation: N/A; putative formula: C7H15O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_QC_03:scan:4549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336564", "EXTRACTSCAN": "15025", "SCANS": "15025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-a9e823a951684376547f"}, "peaks": [[59.012199, 57.0], [71.012199, 73.0], [73.027901, 44.0], [89.022697, 72.0], [95.0121, 18.0], [97.027802, 22.0], [101.022697, 90.0], [109.0392, 16.0], [113.022797, 101.0], [119.032501, 26.0], [127.049599, 110.0], [128.033798, 39.0], [143.033493, 23.0], [145.060196, 999.0], [161.044006, 105.0], [179.054794, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(4-HYDROXYPHENYL)PROPIONIC ACID (delta mass: 244.0695 Da; putative annotation: N/A; putative formula: C9H12N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:1221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336565", "EXTRACTSCAN": "15026", "SCANS": "15026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0900000000-5ce3eb1b600fcb70442f"}, "peaks": [[72.992203, 21.0], [80.9646, 98.0], [91.0541, 23.0], [103.054398, 294.0], [119.052299, 92.0], [128.017105, 27.0], [129.019302, 27.0], [129.028793, 27.0], [147.0439, 617.0], [165.054901, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 332.1228 Da; putative annotation: N/A; putative formula: C14H24N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336566", "EXTRACTSCAN": "15027", "SCANS": "15027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07cj-5900000000-ad77852128c3b721db43"}, "peaks": [[56.077702, 206.0], [59.013, 631.0], [71.013199, 413.0], [74.2938, 218.0], [77.729202, 212.0], [89.0233, 999.0], [96.968697, 620.0], [99.489403, 212.0], [101.024002, 277.0], [101.7155, 274.0], [103.046997, 242.0], [104.251404, 196.0], [106.112198, 216.0], [110.023903, 540.0], [119.034103, 676.0], [119.318001, 198.0], [128.0345, 419.0], [131.035004, 371.0], [135.054596, 214.0], [140.0345, 357.0], [146.930893, 223.0], [149.044693, 300.0], [149.980804, 231.0], [177.067993, 245.0], [184.061401, 311.0], [222.452103, 298.0], [352.826813, 242.0], [406.020203, 221.0], [473.419006, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 198.0295 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1699_Ld1s_liver_P79_20200815061448:scan:82", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336567", "EXTRACTSCAN": "15028", "SCANS": "15028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ht9-9511000000-c67f454c2f1a2ed19506"}, "peaks": [[59.008701, 604.0], [63.4296, 148.0], [69.844597, 815.0], [71.008499, 632.0], [73.024498, 395.0], [74.570503, 171.0], [78.954803, 314.0], [83.801003, 153.0], [88.807899, 207.0], [89.021698, 637.0], [96.536003, 222.0], [96.541, 243.0], [96.968597, 456.0], [97.028702, 297.0], [101.023697, 999.0], [124.990097, 155.0], [142.441101, 181.0], [143.033707, 234.0], [161.044495, 976.0], [179.055893, 525.0], [180.016006, 153.0], [193.644608, 169.0], [221.066498, 424.0], [221.110306, 155.0], [248.078705, 176.0], [251.391403, 184.0], [310.964813, 158.0], [311.901489, 181.0], [320.89389, 167.0], [341.109406, 237.0], [393.352203, 162.0], [412.921204, 161.0], [536.918091, 190.0], [539.137817, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 524.2981 Da; putative annotation: N/A; putative formula: C28H44O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:12711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336568", "EXTRACTSCAN": "15029", "SCANS": "15029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8809000000-5750604904724fc77920"}, "peaks": [[58.757999, 46.0], [58.895302, 44.0], [59.0131, 169.0], [59.472599, 44.0], [71.013298, 215.0], [80.570702, 54.0], [84.568398, 50.0], [85.432602, 53.0], [86.683098, 48.0], [87.5476, 60.0], [89.024002, 480.0], [92.6856, 61.0], [94.486298, 49.0], [94.936996, 55.0], [99.044899, 207.0], [101.0243, 98.0], [110.117699, 53.0], [111.228104, 55.0], [112.985603, 234.0], [113.024399, 115.0], [120.522797, 49.0], [125.024597, 114.0], [125.097298, 214.0], [131.035004, 224.0], [138.7686, 52.0], [149.045593, 129.0], [153.595596, 60.0], [164.664093, 51.0], [187.097595, 103.0], [191.055801, 120.0], [196.654694, 52.0], [242.986801, 56.0], [258.424286, 61.0], [263.650604, 60.0], [301.217102, 244.0], [302.220886, 79.0], [333.243591, 999.0], [334.246185, 262.0], [353.475494, 57.0], [370.197601, 73.0], [378.887207, 53.0], [478.443909, 56.0], [484.814087, 58.0], [489.569214, 58.0], [537.337585, 57.0], [547.714478, 60.0], [656.662903, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 540.1498 Da; putative annotation: N/A; putative formula: C26H36O4S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:4674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336569", "EXTRACTSCAN": "15030", "SCANS": "15030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9700000000-0d11ab8adcc7c7101b8a"}, "peaks": [[59.0131, 142.0], [59.013302, 220.0], [59.013599, 216.0], [59.013802, 136.0], [71.012901, 273.0], [71.013199, 598.0], [71.013496, 949.0], [71.013802, 999.0], [71.014099, 662.0], [71.014297, 331.0], [72.992599, 109.0], [72.992897, 146.0], [72.993202, 117.0], [73.029297, 118.0], [83.013603, 113.0], [83.013901, 137.0], [85.029701, 116.0], [87.008698, 117.0], [89.023903, 181.0], [89.0243, 285.0], [89.024696, 295.0], [89.025101, 194.0], [97.029198, 127.0], [97.029602, 151.0], [97.030098, 108.0], [101.0233, 188.0], [101.023804, 354.0], [101.0243, 506.0], [101.024803, 439.0], [101.025299, 266.0], [101.025703, 106.0], [113.023903, 110.0], [113.024498, 144.0], [113.025002, 110.0], [143.034805, 120.0], [143.035599, 111.0], [161.043594, 258.0], [161.044601, 476.0], [161.045593, 669.0], [161.046494, 570.0], [161.047501, 344.0], [161.048492, 135.0], [179.054504, 159.0], [179.055603, 256.0], [179.056793, 269.0], [179.057907, 178.0], [221.065201, 121.0], [221.066696, 165.0], [221.068298, 134.0], [377.0849, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 618.3787 Da; putative annotation: N/A; putative formula: C37H54N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.488000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA20_A_Nocardioides_sp_URHA0020______Run46:scan:2681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336570", "EXTRACTSCAN": "15031", "SCANS": "15031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-5900000002-9251ee2232c38c3554f3"}, "peaks": [[71.012497, 818.0], [81.025703, 184.0], [89.023003, 999.0], [101.0233, 917.0], [113.023003, 381.0], [119.0336, 234.0], [131.0336, 356.0], [140.332397, 175.0], [160.887604, 250.0], [161.044495, 684.0], [162.865707, 207.0], [196.507004, 177.0], [275.077301, 357.0], [313.151703, 196.0], [403.046387, 191.0], [635.378113, 278.0], [959.481689, 944.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 29.8944 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:5208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336571", "EXTRACTSCAN": "15032", "SCANS": "15032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9700000000-93762fdaed9ee5223379"}, "peaks": [[52.721298, 22.0], [57.034199, 45.0], [58.005501, 33.0], [59.010201, 36.0], [59.0135, 693.0], [70.130501, 24.0], [71.013603, 384.0], [72.992798, 54.0], [78.9589, 999.0], [80.958, 46.0], [80.963203, 681.0], [81.034302, 75.0], [83.013496, 69.0], [85.029404, 348.0], [89.024399, 697.0], [97.029602, 103.0], [100.285896, 25.0], [101.024696, 224.0], [106.250198, 29.0], [113.024399, 57.0], [119.035103, 25.0], [131.034805, 226.0], [135.045105, 55.0], [137.826797, 30.0], [149.584702, 26.0], [158.925507, 71.0], [160.929504, 397.0], [161.045593, 567.0], [168.769394, 26.0], [178.815002, 225.0], [178.923706, 34.0], [178.940201, 383.0], [179.035294, 95.0], [179.056, 874.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 405.1248 Da; putative annotation: N/A; putative formula: C20H23NO6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "746.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:4777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336572", "EXTRACTSCAN": "15033", "SCANS": "15033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0903000000-9653d153327ffabde0f3"}, "peaks": [[61.984501, 72.0], [71.0112, 17.0], [73.030296, 22.0], [89.019798, 36.0], [97.027397, 36.0], [98.0308, 13.0], [101.025497, 107.0], [102.028099, 17.0], [143.033096, 56.0], [144.039993, 22.0], [145.040298, 13.0], [146.037201, 13.0], [161.045502, 999.0], [162.045807, 357.0], [163.047394, 170.0], [164.050293, 36.0], [179.054199, 342.0], [180.057999, 156.0], [181.0569, 61.0], [182.060593, 22.0], [263.076202, 92.0], [264.080109, 38.0], [265.090515, 22.0], [266.089111, 23.0], [281.095215, 17.0], [282.095093, 35.0], [283.106201, 13.0], [284.105011, 13.0], [341.111694, 285.0], [342.114288, 291.0], [343.118408, 190.0], [344.113586, 114.0], [401.136902, 13.0], [402.148102, 17.0], [403.140686, 13.0], [404.100708, 55.0], [684.253113, 13.0], [686.24707, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 342.2768 Da; putative annotation: N/A; putative formula: C20H38O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:11620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336573", "EXTRACTSCAN": "15034", "SCANS": "15034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8921000000-554c397a54dc68193fa4"}, "peaks": [[54.850601, 80.0], [56.076099, 91.0], [56.317001, 77.0], [56.457001, 97.0], [57.241501, 89.0], [59.013199, 682.0], [65.079803, 91.0], [65.299004, 79.0], [67.332298, 90.0], [71.013298, 855.0], [72.665298, 83.0], [73.028999, 321.0], [79.837196, 83.0], [81.861099, 78.0], [85.029099, 322.0], [89.024101, 445.0], [95.013702, 176.0], [99.008598, 123.0], [101.0242, 794.0], [103.125702, 85.0], [112.985603, 999.0], [113.024498, 431.0], [115.0401, 100.0], [118.1297, 101.0], [119.710602, 86.0], [125.0242, 145.0], [150.031906, 140.0], [161.045197, 229.0], [165.055695, 433.0], [170.102707, 92.0], [192.123703, 103.0], [195.066101, 228.0], [205.709595, 92.0], [212.9767, 97.0], [221.008606, 102.0], [234.297104, 110.0], [251.740005, 116.0], [263.17749, 98.0], [287.222687, 126.0], [298.048401, 265.0], [313.071411, 675.0], [314.076294, 143.0], [419.265015, 118.0], [425.041992, 119.0], [449.271912, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol (delta mass: 120.0408 Da; putative annotation: N/A; putative formula: C8H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336574", "EXTRACTSCAN": "15035", "SCANS": "15035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9700000000-d1a8e7ccbbc2adb6604f"}, "peaks": [[58.004799, 18.0], [59.009399, 18.0], [59.012501, 660.0], [61.987202, 76.0], [69.033203, 22.0], [71.012497, 605.0], [72.991699, 55.0], [73.028, 107.0], [81.032997, 26.0], [83.012604, 67.0], [85.028198, 149.0], [87.0075, 83.0], [89.023003, 999.0], [97.027901, 38.0], [99.0075, 53.0], [101.023003, 566.0], [109.028198, 40.0], [111.0075, 19.0], [113.023102, 333.0], [113.059196, 27.0], [119.025002, 23.0], [119.033699, 428.0], [121.028198, 32.0], [125.023102, 161.0], [130.086197, 25.0], [131.0336, 37.0], [135.043701, 48.0], [137.023102, 21.0], [139.038406, 24.0], [143.033401, 65.0], [149.044601, 46.0], [151.039505, 18.0], [151.075195, 33.0], [161.044296, 124.0], [164.046707, 36.0], [164.083099, 150.0], [165.091095, 131.0], [175.039703, 33.0], [179.054993, 64.0], [179.070801, 74.0], [193.050095, 24.0], [193.086197, 23.0], [197.044693, 38.0], [221.066101, 34.0], [242.058502, 19.0], [245.066498, 32.0], [253.072403, 33.0], [269.082489, 19.0], [285.113586, 47.0], [408.431, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin H2 (delta mass: 53.9871 Da; putative annotation: N/A; putative formula: CH-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230621_PGH2_ox:scan:2376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336575", "EXTRACTSCAN": "15036", "SCANS": "15036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0389000000-c580697ad32ff7829def"}, "peaks": [[57.0345, 20.0], [58.8116, 15.0], [59.013802, 47.0], [60.118198, 13.0], [62.944401, 16.0], [72.696899, 13.0], [73.3377, 13.0], [91.895401, 14.0], [102.196503, 14.0], [109.065804, 29.0], [113.097, 15.0], [113.357498, 14.0], [121.065804, 18.0], [124.052902, 46.0], [125.060402, 18.0], [135.081497, 46.0], [147.117905, 27.0], [153.091705, 27.0], [159.081497, 20.0], [161.097, 20.0], [161.938705, 14.0], [174.105194, 12.0], [179.144608, 14.0], [183.1026, 19.0], [189.128601, 287.0], [191.108093, 33.0], [194.341599, 13.0], [194.481094, 15.0], [196.604996, 18.0], [205.123306, 32.0], [206.131195, 56.0], [207.138702, 48.0], [217.159805, 56.0], [229.196198, 99.0], [233.118301, 235.0], [235.169907, 25.0], [243.175903, 17.0], [247.206497, 23.0], [251.128906, 345.0], [261.221588, 15.0], [271.206787, 485.0], [273.186005, 81.0], [289.217285, 232.0], [315.196594, 682.0], [333.207214, 999.0], [340.270111, 13.0], [351.217987, 140.0], [369.228699, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 234.1617 Da; putative annotation: N/A; putative formula: C15H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:11535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336576", "EXTRACTSCAN": "15037", "SCANS": "15037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9411100000-c1608155e0ca38097803"}, "peaks": [[52.430099, 155.0], [53.952702, 143.0], [55.8251, 155.0], [56.884102, 178.0], [59.013199, 742.0], [60.347, 138.0], [61.697899, 154.0], [61.700001, 159.0], [61.987701, 378.0], [71.013298, 529.0], [73.029198, 189.0], [73.270401, 159.0], [77.166397, 162.0], [81.145897, 193.0], [85.029198, 323.0], [87.975502, 203.0], [89.024101, 245.0], [89.861, 153.0], [99.008202, 188.0], [101.0243, 617.0], [105.019203, 559.0], [112.985802, 205.0], [113.024498, 322.0], [149.258301, 179.0], [175.115494, 211.0], [202.233505, 213.0], [235.169098, 173.0], [249.586105, 171.0], [251.165604, 236.0], [261.594208, 188.0], [315.159607, 211.0], [351.345001, 194.0], [369.227509, 245.0], [413.218292, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 353.1683 Da; putative annotation: N/A; putative formula: C12H15N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336577", "EXTRACTSCAN": "15038", "SCANS": "15038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-4911000000-bb634570df719c9a6a0e"}, "peaks": [[57.546501, 104.0], [59.012299, 255.0], [59.9123, 72.0], [60.629101, 85.0], [69.670898, 103.0], [71.012199, 319.0], [73.028, 226.0], [73.759903, 87.0], [87.159798, 96.0], [89.022903, 405.0], [101.022903, 638.0], [113.023003, 228.0], [119.033501, 218.0], [131.999802, 97.0], [143.033493, 268.0], [155.736603, 102.0], [156.165298, 113.0], [161.044403, 999.0], [179.054993, 422.0], [193.975906, 118.0], [221.066498, 408.0], [240.673096, 92.0], [341.108612, 159.0], [344.388, 99.0], [395.748688, 108.0], [455.387695, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 55.9896 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_1:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336578", "EXTRACTSCAN": "15039", "SCANS": "15039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9420000000-37b0d07d88f377ab0261"}, "peaks": [[57.0336, 50.0], [59.012901, 198.0], [69.033501, 40.0], [71.012802, 999.0], [72.992104, 220.0], [73.028503, 193.0], [75.007797, 478.0], [80.964104, 142.0], [81.033501, 48.0], [83.012802, 64.0], [84.020599, 58.0], [85.028603, 221.0], [87.007797, 368.0], [87.044098, 46.0], [89.023499, 202.0], [94.924004, 318.0], [95.012604, 36.0], [97.028397, 74.0], [99.007797, 122.0], [99.043999, 74.0], [101.0233, 164.0], [103.002502, 81.0], [110.974602, 54.0], [111.008003, 43.0], [113.023598, 184.0], [115.002701, 62.0], [115.039398, 55.0], [117.018097, 42.0], [125.023399, 78.0], [127.039101, 61.0], [129.018494, 124.0], [131.034302, 45.0], [141.018005, 36.0], [143.034393, 74.0], [145.049896, 31.0], [149.071304, 38.0], [157.049896, 34.0], [161.044495, 36.0], [175.060806, 101.0], [176.899994, 116.0], [177.039505, 121.0], [178.897202, 101.0], [179.055603, 124.0], [205.034302, 32.0], [219.049896, 76.0], [219.087006, 74.0], [219.942703, 137.0], [237.0056, 41.0], [237.061493, 732.0], [237.098907, 139.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 27.021 Da; putative annotation: N/A; putative formula: HN3O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:1805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336579", "EXTRACTSCAN": "15040", "SCANS": "15040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0532-6900000000-72ce252551c21ac3d79f"}, "peaks": [[78.2938, 128.0], [80.570801, 128.0], [81.043999, 171.0], [81.739799, 145.0], [82.028603, 195.0], [83.023804, 378.0], [84.0075, 252.0], [87.477997, 153.0], [90.782402, 170.0], [91.028801, 327.0], [94.028198, 219.0], [95.023697, 813.0], [96.007797, 313.0], [97.039803, 199.0], [98.023201, 269.0], [109.039299, 999.0], [110.023399, 451.0], [110.035103, 201.0], [111.019203, 192.0], [112.039803, 164.0], [113.066299, 140.0], [119.0233, 184.0], [123.019096, 218.0], [124.917603, 153.0], [125.033897, 188.0], [126.008698, 308.0], [126.783699, 165.0], [135.0186, 297.0], [137.0345, 456.0], [140.444595, 167.0], [153.030396, 451.0], [162.029099, 214.0], [180.041901, 305.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 82.077 Da; putative annotation: N/A; putative formula: C6H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_0_2_neg:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336580", "EXTRACTSCAN": "15041", "SCANS": "15041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-0690000000-a445bee4b8120fca13b1"}, "peaks": [[110.939697, 28.0], [112.065598, 15.0], [132.141602, 11.0], [137.056396, 22.0], [139.097107, 11.0], [151.352402, 13.0], [152.029099, 106.0], [153.075302, 11.0], [163.101807, 39.0], [164.129898, 19.0], [166.335495, 22.0], [167.179993, 89.0], [168.063904, 999.0], [168.883896, 16.0], [177.167999, 14.0], [178.072906, 19.0], [179.191696, 67.0], [182.164505, 11.0], [184.154694, 26.0], [187.039703, 12.0], [188.052505, 20.0], [190.047104, 36.0], [192.124802, 26.0], [198.266998, 16.0], [201.194, 11.0], [203.200104, 30.0], [204.245895, 29.0], [205.133301, 410.0], [206.144608, 222.0], [207.088593, 53.0], [208.074905, 12.0], [208.983902, 12.0], [216.156799, 14.0], [219.303802, 10.0], [220.212799, 24.0], [221.2742, 30.0], [222.175797, 22.0], [223.125305, 26.0], [227.041, 12.0], [227.754196, 26.0], [228.646896, 15.0], [230.260803, 26.0], [231.278, 27.0], [232.148407, 158.0], [233.097107, 70.0], [235.215607, 189.0], [236.179504, 33.0], [238.366302, 27.0], [249.207703, 84.0], [250.191299, 886.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 132.0514 Da; putative annotation: N/A; putative formula: C6H13O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH6-0803-NEG:scan:2325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336581", "EXTRACTSCAN": "15042", "SCANS": "15042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3026900000-a2c32afd8172d98a96d3"}, "peaks": [[78.959999, 35.0], [96.968498, 299.0], [138.976807, 70.0], [211.002197, 229.0], [271.012512, 65.0], [300.04071, 273.0], [300.056, 34.0], [331.042603, 359.0], [432.093811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 273.0848 Da; putative annotation: N/A; putative formula: C11H15NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336582", "EXTRACTSCAN": "15043", "SCANS": "15043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-3930000000-d4bce5388aff75eedab5"}, "peaks": [[71.012604, 464.0], [72.991898, 90.0], [73.028297, 115.0], [78.957901, 69.0], [83.012703, 64.0], [85.028297, 134.0], [87.007599, 44.0], [89.023201, 687.0], [99.0075, 43.0], [100.903198, 35.0], [101.0233, 999.0], [102.026604, 51.0], [103.038902, 435.0], [104.926804, 33.0], [112.984703, 32.0], [113.023399, 162.0], [115.038803, 37.0], [115.919502, 64.0], [116.927498, 165.0], [119.033798, 412.0], [125.0233, 45.0], [127.038902, 32.0], [131.033997, 142.0], [143.033905, 333.0], [145.0495, 88.0], [152.010605, 56.0], [153.018097, 36.0], [161.044495, 90.0], [163.038895, 32.0], [163.060303, 604.0], [164.063705, 37.0], [165.039398, 57.0], [171.101898, 253.0], [171.945496, 31.0], [175.039093, 161.0], [179.055695, 79.0], [193.049698, 72.0], [205.071198, 666.0], [206.075104, 61.0], [209.117996, 449.0], [227.128494, 33.0], [231.101807, 41.0], [255.066299, 40.0], [261.134613, 40.0], [263.149994, 48.0], [275.093292, 108.0], [287.18689, 43.0], [325.038513, 87.0], [369.027588, 32.0], [413.182312, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 196.0581 Da; putative annotation: N/A; putative formula: C6H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336583", "EXTRACTSCAN": "15044", "SCANS": "15044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6911000000-066c1ee358c2cd2ad713"}, "peaks": [[50.472599, 42.0], [51.973499, 47.0], [52.693699, 49.0], [57.6908, 50.0], [59.013302, 131.0], [65.975998, 49.0], [69.753197, 45.0], [70.993301, 57.0], [71.013199, 92.0], [73.0289, 55.0], [89.024101, 377.0], [89.026398, 67.0], [89.307999, 53.0], [89.525902, 55.0], [91.9133, 101.0], [93.034302, 52.0], [101.0242, 99.0], [106.252403, 54.0], [112.314796, 49.0], [113.024399, 83.0], [119.035004, 145.0], [128.035004, 96.0], [133.8396, 63.0], [172.935303, 50.0], [179.056198, 117.0], [191.056, 999.0], [228.980606, 90.0], [232.155197, 56.0], [272.970093, 106.0], [317.703705, 56.0], [341.108887, 142.0], [361.49649, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 45.0217 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336584", "EXTRACTSCAN": "15045", "SCANS": "15045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-2901040000-c8408cd07ed1a2b85cf5"}, "peaks": [[73.028801, 25.0], [83.013, 17.0], [85.028702, 30.0], [85.855698, 10.0], [87.007896, 25.0], [88.039597, 113.0], [89.023598, 277.0], [89.043198, 11.0], [95.0131, 16.0], [97.029404, 18.0], [101.023598, 229.0], [113.023499, 236.0], [114.018898, 11.0], [115.0028, 40.0], [119.034103, 116.0], [131.034103, 47.0], [132.029297, 646.0], [133.032593, 150.0], [134.034103, 16.0], [143.034103, 55.0], [145.061493, 17.0], [149.044098, 11.0], [161.044495, 168.0], [173.5345, 44.0], [173.553406, 22.0], [179.039093, 15.0], [179.055099, 275.0], [212.223694, 11.0], [221.065598, 145.0], [233.065308, 57.0], [263.075989, 14.0], [323.096985, 28.0], [341.108002, 91.0], [383.118011, 294.0], [384.119507, 17.0], [443.140198, 81.0], [503.1604, 999.0], [504.16391, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 289.9828 Da; putative annotation: N/A; putative formula: C9H7O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep1_5uL:scan:4700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336585", "EXTRACTSCAN": "15046", "SCANS": "15046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-3129400000-91c25bebfb72276cbc25"}, "peaks": [[57.0341, 233.0], [59.013599, 171.0], [61.988098, 245.0], [68.995598, 189.0], [73.029404, 119.0], [84.588898, 102.0], [85.029701, 100.0], [87.008698, 174.0], [91.820602, 128.0], [92.995903, 102.0], [97.066597, 135.0], [99.926598, 100.0], [108.991699, 117.0], [116.9291, 170.0], [125.062698, 109.0], [143.759796, 102.0], [192.992706, 117.0], [204.991699, 109.0], [252.994507, 113.0], [264.995087, 118.0], [266.98941, 101.0], [268.9888, 126.0], [278.990295, 146.0], [282.986115, 110.0], [290.991791, 104.0], [292.9888, 177.0], [302.991699, 249.0], [304.989807, 147.0], [306.986206, 202.0], [314.991608, 168.0], [323.000214, 119.0], [328.989807, 181.0], [330.989014, 327.0], [338.991608, 117.0], [350.993591, 138.0], [352.9888, 504.0], [354.984589, 969.0], [358.986206, 205.0], [370.997009, 123.0], [372.989014, 169.0], [374.997314, 109.0], [378.990692, 400.0], [390.989502, 308.0], [392.993408, 108.0], [398.997314, 154.0], [418.981598, 655.0], [436.991211, 113.0], [438.98819, 515.0], [458.995087, 999.0], [459.231812, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 656.343 Da; putative annotation: N/A; putative formula: C35H52N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336586", "EXTRACTSCAN": "15047", "SCANS": "15047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9601000100-84bd1580f42948a28d6b"}, "peaks": [[59.012798, 999.0], [62.595901, 85.0], [71.012901, 622.0], [71.926201, 96.0], [73.028397, 194.0], [73.428001, 111.0], [77.695801, 97.0], [80.718201, 97.0], [83.175003, 108.0], [84.031303, 100.0], [85.028503, 204.0], [89.023399, 721.0], [101.0233, 889.0], [113.023399, 460.0], [117.418404, 97.0], [117.766197, 109.0], [119.034103, 461.0], [143.034393, 163.0], [161.044495, 269.0], [194.782898, 112.0], [201.993896, 103.0], [261.110413, 98.0], [303.492889, 215.0], [303.515594, 230.0], [411.352692, 131.0], [416.862305, 122.0], [623.4823, 98.0], [789.391479, 640.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 480.3094 Da; putative annotation: N/A; putative formula: C20H44N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:7850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336587", "EXTRACTSCAN": "15048", "SCANS": "15048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9711302000-eefd64bf3b241c21cbfd"}, "peaks": [[55.8228, 129.0], [55.973999, 117.0], [59.012798, 767.0], [60.119202, 111.0], [60.9832, 120.0], [71.012802, 999.0], [73.028503, 397.0], [85.028297, 312.0], [89.0233, 247.0], [99.007599, 174.0], [101.0233, 856.0], [104.433403, 127.0], [113.023399, 558.0], [130.479599, 124.0], [146.511398, 140.0], [155.967407, 136.0], [159.028702, 236.0], [161.044907, 667.0], [216.792099, 254.0], [217.697693, 126.0], [267.152313, 126.0], [303.502014, 189.0], [343.106598, 210.0], [347.795197, 132.0], [405.983093, 136.0], [410.57489, 149.0], [459.482697, 141.0], [467.299805, 769.0], [487.669189, 133.0], [527.257019, 142.0], [613.360291, 869.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 235.085 Da; putative annotation: N/A; putative formula: C5H13N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336588", "EXTRACTSCAN": "15049", "SCANS": "15049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rl-5940000000-3a6c7a5bcc2ec72d42da"}, "peaks": [[50.197601, 71.0], [53.198399, 63.0], [57.0336, 148.0], [59.012798, 97.0], [59.549099, 75.0], [85.028503, 999.0], [87.809402, 76.0], [95.937897, 70.0], [97.723297, 80.0], [111.007698, 162.0], [116.034599, 76.0], [129.018097, 384.0], [132.753494, 72.0], [142.049698, 226.0], [145.708206, 74.0], [147.0289, 334.0], [160.038696, 77.0], [161.023499, 377.0], [179.034195, 137.0], [190.903107, 84.0], [191.018799, 629.0], [209.029404, 572.0], [216.694305, 170.0], [216.705902, 85.0], [233.030304, 104.0], [264.072205, 215.0], [297.338196, 78.0], [303.497711, 117.0], [303.516815, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 498.3723 Da; putative annotation: N/A; putative formula: C33H46N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_2_NEG_C18:scan:12754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336589", "EXTRACTSCAN": "15050", "SCANS": "15050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-8910002000-6cd68967c0500daba56d"}, "peaks": [[52.530201, 116.0], [59.0135, 398.0], [59.0168, 135.0], [71.013496, 307.0], [72.961502, 124.0], [75.008698, 259.0], [85.029099, 556.0], [87.008598, 133.0], [95.014, 219.0], [99.0084, 316.0], [113.0242, 999.0], [117.018898, 181.0], [129.018997, 168.0], [162.197006, 120.0], [163.076401, 833.0], [175.024902, 330.0], [218.266098, 117.0], [255.233398, 259.0], [429.37619, 273.0], [605.407104, 847.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 375.1887 Da; putative annotation: N/A; putative formula: C22H25N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G11:scan:846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336590", "EXTRACTSCAN": "15051", "SCANS": "15051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9700100000-7a686532d5a14668f33e"}, "peaks": [[50.936699, 70.0], [59.0131, 359.0], [71.013298, 999.0], [71.0168, 100.0], [73.028999, 424.0], [82.969498, 62.0], [85.029503, 295.0], [86.058899, 80.0], [89.0243, 331.0], [99.009102, 145.0], [101.0243, 983.0], [111.518898, 72.0], [113.0243, 514.0], [114.826103, 83.0], [125.025002, 86.0], [143.035599, 94.0], [161.0457, 548.0], [178.117599, 84.0], [193.7314, 70.0], [229.834503, 88.0], [331.179291, 176.0], [493.228485, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 106.0475 Da; putative annotation: N/A; putative formula: CH6N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:1628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336591", "EXTRACTSCAN": "15052", "SCANS": "15052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0900200000-188f46c70029dc138a16"}, "peaks": [[71.013802, 33.0], [85.029404, 24.0], [89.0243, 33.0], [93.034599, 16.0], [95.050201, 86.0], [96.053596, 31.0], [99.045097, 13.0], [101.024399, 30.0], [113.024498, 27.0], [113.060799, 21.0], [117.034698, 37.0], [119.035004, 13.0], [119.050301, 26.0], [121.029503, 103.0], [122.032898, 26.0], [123.045197, 498.0], [124.0485, 150.0], [125.049698, 51.0], [132.021698, 76.0], [133.029602, 23.0], [134.037399, 281.0], [135.045197, 15.0], [135.066299, 18.0], [137.024597, 14.0], [145.029602, 137.0], [147.045197, 24.0], [149.060806, 40.0], [153.019501, 14.0], [157.050598, 492.0], [158.054001, 218.0], [159.055206, 150.0], [159.066299, 91.0], [160.016602, 765.0], [161.024506, 20.0], [163.0401, 19.0], [175.0401, 629.0], [176.047897, 28.0], [178.0271, 17.0], [191.071396, 49.0], [193.050598, 182.0], [202.078796, 93.0], [207.066299, 15.0], [235.061203, 63.0], [265.071991, 16.0], [285.097992, 54.0], [286.10141, 41.0], [287.10321, 87.0], [295.082306, 16.0], [427.160706, 93.0], [473.166412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 946.4791 Da; putative annotation: N/A; putative formula: C50H71N6O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1125.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-03:scan:1634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336592", "EXTRACTSCAN": "15053", "SCANS": "15053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9500000000-43bfebdd1e7c1997b19f"}, "peaks": [[51.4646, 77.0], [53.341499, 79.0], [55.188702, 71.0], [56.189602, 95.0], [59.013302, 999.0], [60.5471, 82.0], [61.587601, 80.0], [66.212303, 77.0], [66.280701, 72.0], [71.013397, 804.0], [73.029198, 140.0], [76.542198, 83.0], [80.1138, 88.0], [81.034203, 91.0], [82.230904, 98.0], [83.013702, 103.0], [85.029297, 247.0], [85.837997, 90.0], [87.008598, 418.0], [89.0243, 612.0], [90.188904, 85.0], [91.911797, 180.0], [91.914299, 175.0], [95.013901, 202.0], [97.029503, 225.0], [101.024498, 776.0], [105.347504, 90.0], [109.107697, 97.0], [112.316299, 79.0], [113.024597, 703.0], [115.901001, 81.0], [116.013603, 94.0], [116.574303, 82.0], [125.024399, 201.0], [130.389603, 89.0], [143.035095, 376.0], [161.046097, 297.0], [174.070801, 87.0], [179.056305, 134.0], [198.017502, 91.0], [211.601807, 102.0], [214.633194, 101.0], [241.320496, 94.0], [302.215302, 107.0], [314.842194, 108.0], [321.378693, 110.0], [373.463196, 93.0], [414.170288, 105.0], [514.237915, 122.0], [775.624084, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 380.1837 Da; putative annotation: N/A; putative formula: C20H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:13452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336593", "EXTRACTSCAN": "15054", "SCANS": "15054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-8910000000-5fe6cc70d944fd180a04"}, "peaks": [[52.977501, 57.0], [54.056999, 60.0], [57.9744, 75.0], [59.012402, 676.0], [59.2229, 54.0], [61.987, 323.0], [70.408798, 69.0], [71.012398, 362.0], [73.027901, 216.0], [82.444298, 61.0], [85.028198, 109.0], [87.007599, 98.0], [89.023003, 246.0], [101.023102, 601.0], [101.404503, 64.0], [102.867798, 66.0], [103.038696, 239.0], [119.033699, 167.0], [146.964798, 194.0], [152.345901, 65.0], [163.060303, 999.0], [174.9552, 103.0], [204.992996, 131.0], [205.071304, 174.0], [207.778107, 84.0], [342.742615, 71.0], [352.707306, 71.0], [395.579712, 80.0], [401.696198, 73.0], [420.169586, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381183-01_C26H31N3O4_ (delta mass: 449.2317 Da; putative annotation: N/A; putative formula: C26H31N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.456000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_RA9_01_8259:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336594", "EXTRACTSCAN": "15055", "SCANS": "15055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0492700000-c37dfca728ad10af428a"}, "peaks": [[152.058701, 141.0], [165.066299, 215.0], [167.046005, 238.0], [198.057205, 12.0], [210.054703, 20.0], [211.062897, 43.0], [213.079102, 149.0], [214.089294, 12.0], [226.087296, 996.0], [227.093994, 84.0], [282.149506, 44.0], [379.154602, 320.0], [380.155914, 40.0], [448.224396, 999.0], [449.227386, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 380.2195 Da; putative annotation: N/A; putative formula: C21H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336595", "EXTRACTSCAN": "15056", "SCANS": "15056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9212000000-535d5a9a2729be6b6ce0"}, "peaks": [[52.160702, 186.0], [56.1437, 149.0], [59.013802, 977.0], [66.864899, 163.0], [71.013802, 999.0], [85.029701, 421.0], [89.024597, 328.0], [91.461601, 524.0], [95.205704, 211.0], [101.024498, 610.0], [140.280106, 222.0], [161.044998, 308.0], [246.734894, 243.0], [277.445709, 230.0], [322.956207, 240.0], [324.393005, 266.0], [381.2276, 491.0], [416.712708, 232.0], [513.272888, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 326.1481 Da; putative annotation: N/A; putative formula: C15H22N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336596", "EXTRACTSCAN": "15057", "SCANS": "15057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2609010000-425e3640bd245ddb05fd"}, "peaks": [[71.012398, 67.0], [71.013, 60.0], [72.990601, 73.0], [72.991203, 129.0], [72.991798, 165.0], [72.992401, 124.0], [72.992996, 70.0], [75.007004, 72.0], [75.007599, 78.0], [75.008301, 62.0], [89.0215, 56.0], [89.022301, 90.0], [89.023102, 104.0], [89.023903, 86.0], [101.023003, 71.0], [101.023903, 64.0], [103.0009, 84.0], [103.0019, 127.0], [103.002899, 118.0], [103.003899, 71.0], [113.021698, 97.0], [113.022903, 149.0], [113.024002, 134.0], [113.0252, 78.0], [128.032593, 57.0], [128.033997, 102.0], [128.035294, 62.0], [131.033203, 74.0], [131.034607, 76.0], [133.011597, 64.0], [133.013, 74.0], [133.014496, 61.0], [193.029404, 170.0], [193.031906, 302.0], [193.0345, 413.0], [193.037003, 344.0], [193.039597, 205.0], [193.042099, 76.0], [375.116486, 82.0], [375.123413, 306.0], [375.13031, 639.0], [375.137207, 994.0], [375.144104, 999.0], [375.151001, 645.0], [375.157898, 313.0], [375.164703, 85.0], [519.167908, 91.0], [519.179077, 157.0], [519.190308, 163.0], [519.201599, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 142.6511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000799:scan:3145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336597", "EXTRACTSCAN": "15058", "SCANS": "15058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2918000000-d222d8395e9576a9bf65"}, "peaks": [[59.012501, 315.0], [65.849602, 11.0], [65.851601, 14.0], [89.022797, 36.0], [101.023102, 10.0], [119.033501, 23.0], [141.016205, 999.0], [142.018906, 27.0], [161.044907, 19.0], [179.055801, 93.0], [227.201004, 26.0], [255.231995, 98.0], [283.265503, 26.0], [341.10849, 903.0], [342.111694, 112.0], [363.091705, 56.0], [423.114502, 60.0], [483.270691, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 227.0361 Da; putative annotation: N/A; putative formula: C10H6N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_69_18:scan:2267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336598", "EXTRACTSCAN": "15059", "SCANS": "15059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-9800000000-866c58c8f512936475cd"}, "peaks": [[54.675701, 87.0], [59.012699, 209.0], [60.234798, 85.0], [61.705299, 99.0], [66.927597, 999.0], [66.929497, 262.0], [71.012802, 373.0], [72.446404, 90.0], [89.023399, 434.0], [96.9235, 198.0], [100.039497, 220.0], [101.023499, 117.0], [111.337097, 94.0], [113.023697, 143.0], [115.209099, 106.0], [119.034401, 168.0], [128.0345, 885.0], [153.618805, 89.0], [154.984894, 100.0], [160.179092, 87.0], [161.045197, 191.0], [179.055496, 209.0], [193.438995, 118.0], [207.945694, 94.0], [230.528, 95.0], [253.217896, 92.0], [345.77179, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 38.9772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336599", "EXTRACTSCAN": "15060", "SCANS": "15060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4719000000-80b283a5a3f7790e3dbb"}, "peaks": [[71.013901, 364.0], [72.017303, 62.0], [72.993301, 22.0], [73.0299, 37.0], [83.014198, 14.0], [85.029999, 52.0], [87.009201, 26.0], [89.025002, 513.0], [90.028503, 87.0], [92.928497, 10.0], [96.018097, 12.0], [97.030403, 23.0], [101.025299, 296.0], [102.028702, 78.0], [113.025497, 155.0], [114.028801, 88.0], [119.035599, 192.0], [120.0392, 63.0], [131.035599, 27.0], [132.038101, 15.0], [136.680695, 11.0], [141.891495, 11.0], [143.034698, 68.0], [144.038193, 51.0], [161.044296, 185.0], [162.048096, 115.0], [169.917099, 12.0], [179.054092, 229.0], [180.057297, 125.0], [199.018097, 14.0], [207.731506, 12.0], [211.356293, 14.0], [217.029099, 114.0], [218.032303, 99.0], [221.065994, 78.0], [222.069305, 69.0], [228.395599, 14.0], [308.795502, 13.0], [316.985413, 12.0], [320.890686, 13.0], [341.108795, 273.0], [342.112793, 999.0], [343.113403, 22.0], [344.116791, 78.0], [368.005096, 12.0], [379.083191, 193.0], [380.086609, 611.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-, (5R)- (delta mass: 43.9801 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:3046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336600", "EXTRACTSCAN": "15061", "SCANS": "15061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0390000000-f69e5e96f7f3193efd22"}, "peaks": [[104.033897, 78.0], [118.028397, 393.0], [138.013199, 55.0], [139.021103, 25.0], [158.059692, 15.0], [167.052307, 75.0], [194.045502, 11.0], [200.017395, 21.0], [201.024704, 16.0], [202.032303, 363.0], [204.011398, 26.0], [224.071396, 42.0], [228.0121, 44.0], [229.020004, 33.0], [256.044708, 11.0], [257.051697, 62.0], [271.066498, 12.0], [286.090515, 999.0], [327.630005, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 828.4647 Da; putative annotation: N/A; putative formula: C43H60N10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1021.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:4609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336601", "EXTRACTSCAN": "15062", "SCANS": "15062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0700000009-a17fe0c39a9add05ab23"}, "peaks": [[101.021599, 21.0], [103.004204, 67.0], [111.008698, 21.0], [113.024498, 134.0], [113.090897, 19.0], [131.035507, 84.0], [133.013702, 32.0], [157.007797, 24.0], [175.024307, 100.0], [193.009293, 16.0], [193.035706, 938.0], [193.276901, 20.0], [193.373001, 24.0], [193.438293, 25.0], [193.717804, 18.0], [193.918594, 15.0], [193.983505, 25.0], [194.036499, 59.0], [195.040894, 30.0], [198.5616, 20.0], [450.235413, 16.0], [493.272614, 28.0], [499.274109, 27.0], [812.41449, 29.0], [841.428772, 16.0], [954.519775, 19.0], [955.079529, 21.0], [955.452393, 999.0], [955.537109, 18.0], [955.575623, 39.0], [955.621582, 15.0], [955.78009, 21.0], [956.032898, 23.0], [956.142273, 19.0], [956.356628, 32.0], [956.457214, 412.0], [956.542908, 19.0], [956.610107, 18.0], [957.17511, 24.0], [957.306213, 18.0], [957.456909, 115.0], [957.523987, 16.0], [957.671509, 18.0], [958.044373, 16.0], [958.462708, 55.0], [958.668396, 20.0], [958.721008, 22.0], [959.126099, 15.0], [959.472473, 64.0], [972.483093, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 180.0651 Da; putative annotation: N/A; putative formula: C7H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_GA7_01_8406:scan:269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336602", "EXTRACTSCAN": "15063", "SCANS": "15063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0719000000-c78583187db4abb1178a"}, "peaks": [[101.056801, 191.0], [145.039795, 264.0], [165.060806, 227.0], [179.052994, 559.0], [237.072998, 127.0], [248.056, 151.0], [329.143311, 212.0], [330.142303, 195.0], [361.162415, 999.0], [362.426086, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 13.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S099:scan:18148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336603", "EXTRACTSCAN": "15064", "SCANS": "15064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0900000000-3d6acfdf8ae955de8de3"}, "peaks": [[135.046097, 146.0], [163.040405, 320.0], [178.060898, 999.0], [185.121002, 170.0], [191.112198, 519.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 208.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S080:scan:22415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336604", "EXTRACTSCAN": "15065", "SCANS": "15065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0619200000-92dfe93c51db380383fc"}, "peaks": [[101.024399, 24.0], [113.024399, 157.0], [131.037094, 27.0], [175.027603, 63.0], [193.036102, 999.0], [194.035995, 50.0], [213.151199, 181.0], [216.996201, 35.0], [217.009201, 53.0], [302.084686, 113.0], [303.096985, 93.0], [318.114288, 422.0], [319.113312, 128.0], [329.17099, 65.0], [343.26239, 177.0], [395.224304, 71.0], [395.241089, 71.0], [396.224792, 24.0], [397.135101, 48.0], [397.182404, 143.0], [397.198792, 166.0], [398.198486, 71.0], [399.161987, 119.0], [399.195099, 143.0], [401.172913, 24.0], [401.200287, 496.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 504.1697 Da; putative annotation: N/A; putative formula: C32H20N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_QC_Neg_MS2_rep1:scan:172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336605", "EXTRACTSCAN": "15066", "SCANS": "15066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3820090000-97d0b49fb0c66ebca2d0"}, "peaks": [[71.013496, 81.0], [87.008698, 60.0], [89.024399, 236.0], [96.874901, 29.0], [101.024597, 151.0], [113.024597, 119.0], [119.035103, 62.0], [131.035095, 27.0], [143.035202, 44.0], [161.045807, 84.0], [179.056198, 446.0], [221.066803, 256.0], [281.088104, 27.0], [323.098785, 30.0], [341.109406, 44.0], [503.162506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:2143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336606", "EXTRACTSCAN": "15067", "SCANS": "15067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc0-2922000000-482ed067ecdee586a4ba"}, "peaks": [[51.414799, 14.0], [59.011902, 19.0], [59.013199, 236.0], [61.412701, 17.0], [61.605598, 17.0], [61.893299, 18.0], [63.779202, 15.0], [71.013397, 116.0], [71.137703, 15.0], [71.590401, 16.0], [83.711304, 17.0], [89.022003, 17.0], [89.024101, 175.0], [91.916, 19.0], [101.0243, 149.0], [107.013802, 25.0], [110.2593, 17.0], [112.985497, 38.0], [113.024597, 86.0], [119.034698, 71.0], [123.008698, 180.0], [124.012199, 27.0], [125.024399, 195.0], [130.365402, 20.0], [141.013596, 21.0], [141.019196, 39.0], [151.003494, 365.0], [152.007294, 20.0], [152.215302, 18.0], [160.035797, 18.0], [167.035202, 27.0], [168.006302, 54.0], [169.014206, 999.0], [169.021698, 31.0], [170.017303, 102.0], [187.181107, 21.0], [193.013901, 39.0], [202.773697, 17.0], [203.421402, 17.0], [211.024796, 261.0], [212.027496, 36.0], [220.007507, 18.0], [242.428406, 19.0], [257.591095, 18.0], [271.045685, 250.0], [284.046906, 21.0], [331.066895, 683.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 822.3401 Da; putative annotation: N/A; putative formula: C36H62N4O9S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1001.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336607", "EXTRACTSCAN": "15068", "SCANS": "15068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h91-9720100000-e4770bb39d653bd703cd"}, "peaks": [[52.7103, 143.0], [59.012402, 431.0], [60.280701, 140.0], [66.056602, 171.0], [71.012199, 443.0], [73.027901, 550.0], [73.238602, 131.0], [81.695602, 134.0], [89.022797, 529.0], [96.958603, 640.0], [96.968102, 244.0], [97.028099, 378.0], [98.259201, 157.0], [101.023102, 999.0], [111.847099, 155.0], [113.0233, 417.0], [119.033798, 273.0], [125.022797, 290.0], [143.034103, 170.0], [161.044907, 679.0], [179.055206, 248.0], [198.917801, 159.0], [216.928894, 161.0], [219.086502, 253.0], [221.066406, 471.0], [298.763611, 176.0], [321.120514, 223.0], [416.845886, 181.0], [441.160889, 204.0], [494.459595, 166.0], [661.245117, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 724.2282 Da; putative annotation: N/A; putative formula: C40H32N6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098439_n:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336608", "EXTRACTSCAN": "15069", "SCANS": "15069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0feb-9611000000-0f891b1dc5869048e988"}, "peaks": [[54.308498, 127.0], [59.012299, 394.0], [60.238602, 145.0], [71.012001, 263.0], [79.694099, 164.0], [79.976501, 164.0], [85.968597, 148.0], [89.022697, 440.0], [96.958603, 999.0], [101.022903, 514.0], [105.607903, 164.0], [113.022797, 199.0], [127.283401, 178.0], [131.032898, 246.0], [143.033493, 325.0], [153.960098, 156.0], [179.054504, 415.0], [212.214798, 180.0], [221.066498, 445.0], [330.051208, 202.0], [383.12149, 342.0], [631.369629, 209.0], [736.360596, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 144.0421 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096856_n:scan:150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336609", "EXTRACTSCAN": "15070", "SCANS": "15070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9840000000-b21ca7ce3955e95a9b23"}, "peaks": [[57.0331, 246.0], [59.012402, 543.0], [71.012299, 233.0], [71.048401, 82.0], [72.9916, 103.0], [73.027802, 37.0], [75.007301, 145.0], [85.028, 95.0], [87.007301, 111.0], [89.022903, 381.0], [96.952599, 32.0], [96.958603, 523.0], [99.007103, 22.0], [99.0438, 479.0], [101.023003, 187.0], [105.017601, 26.0], [111.007004, 36.0], [113.023003, 123.0], [115.002403, 309.0], [115.038696, 366.0], [117.0177, 39.0], [119.033302, 83.0], [123.043297, 32.0], [125.023201, 121.0], [127.0019, 30.0], [128.033707, 91.0], [130.997192, 23.0], [131.033295, 66.0], [133.011902, 22.0], [133.028702, 23.0], [133.049194, 131.0], [135.028793, 25.0], [136.938797, 55.0], [151.0392, 27.0], [151.059998, 236.0], [157.013107, 149.0], [161.044296, 116.0], [163.060303, 36.0], [175.024094, 182.0], [175.060196, 50.0], [189.054398, 150.0], [193.070999, 81.0], [207.065399, 28.0], [233.044403, 60.0], [248.972794, 55.0], [251.077499, 284.0], [266.901001, 31.0], [294.973785, 36.0], [295.067688, 127.0], [295.102997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 71.9848 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC6_MSMS_100_300:scan:2223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336610", "EXTRACTSCAN": "15071", "SCANS": "15071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1900000000-2aa9ad6e4d61a69a3fff"}, "peaks": [[51.597198, 13.0], [59.0131, 20.0], [61.087399, 15.0], [66.033997, 27.0], [71.013199, 19.0], [77.3675, 14.0], [79.956802, 91.0], [86.002602, 18.0], [86.999199, 18.0], [89.752701, 15.0], [93.034698, 22.0], [132.045395, 31.0], [132.7005, 19.0], [134.061096, 999.0], [135.064499, 105.0], [144.003693, 30.0], [178.050903, 609.0], [179.054398, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 278.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S021:scan:22717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336611", "EXTRACTSCAN": "15072", "SCANS": "15072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r6-0820900000-e18b03de287073833d50"}, "peaks": [[101.025101, 43.0], [103.004204, 54.0], [113.0242, 212.0], [114.026398, 19.0], [115.003799, 12.0], [131.035294, 81.0], [133.012802, 18.0], [149.049698, 10.0], [157.012802, 23.0], [163.026199, 26.0], [175.026398, 103.0], [178.065506, 41.0], [192.428497, 11.0], [193.036102, 999.0], [194.038803, 190.0], [195.046295, 74.0], [214.038696, 15.0], [214.049301, 26.0], [216.0392, 23.0], [250.020798, 120.0], [251.024399, 18.0], [252.016495, 68.0], [289.145508, 22.0], [294.004608, 108.0], [296.008789, 68.0], [331.185608, 58.0], [391.139008, 28.0], [407.275604, 114.0], [407.297089, 27.0], [408.282501, 40.0], [411.192902, 11.0], [429.268188, 16.0], [464.246704, 12.0], [465.160187, 20.0], [465.179291, 12.0], [465.250793, 536.0], [466.200714, 16.0], [466.248505, 146.0], [466.278992, 25.0], [467.252411, 53.0], [467.274994, 12.0], [467.31781, 28.0], [469.18399, 12.0], [469.242615, 17.0], [469.266998, 23.0], [470.040985, 637.0], [470.253815, 17.0], [471.048004, 209.0], [471.255493, 52.0], [471.281799, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 212.0692 Da; putative annotation: N/A; putative formula: C11H16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01003_149-3:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336612", "EXTRACTSCAN": "15073", "SCANS": "15073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3539000000-ef1a5589e7dcb167d6ff"}, "peaks": [[59.672298, 276.0], [65.579002, 45.0], [71.821297, 36.0], [75.207497, 45.0], [79.839203, 35.0], [121.064697, 79.0], [123.0802, 58.0], [139.075104, 57.0], [147.0802, 95.0], [163.075302, 118.0], [165.091095, 57.0], [182.496201, 39.0], [190.062302, 99.0], [191.070694, 93.0], [207.102005, 69.0], [233.118698, 93.0], [249.113602, 95.0], [251.092102, 40.0], [253.156601, 40.0], [277.108002, 85.0], [285.110199, 40.0], [315.1604, 999.0], [325.642487, 40.0], [341.139709, 59.0], [343.1539, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 271.9488 Da; putative annotation: N/A; putative formula: C6N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix499_neg_CE45:scan:4005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336613", "EXTRACTSCAN": "15074", "SCANS": "15074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2920000000-9a6e6a840819bbd000e6"}, "peaks": [[50.357399, 50.0], [69.033897, 116.0], [71.049698, 241.0], [72.615196, 43.0], [84.990303, 49.0], [112.985397, 999.0], [121.029198, 181.0], [125.045799, 47.0], [134.036896, 68.0], [147.6539, 43.0], [149.096695, 137.0], [166.423996, 47.0], [177.091904, 106.0], [186.987106, 58.0], [221.081497, 436.0], [236.043396, 45.0], [274.454895, 57.0], [322.257904, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 201.0797 Da; putative annotation: N/A; putative formula: C12H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:10_b2t1__double_KO:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336614", "EXTRACTSCAN": "15075", "SCANS": "15075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9100000000-74d9255015dce909d1a9"}, "peaks": [[58.004902, 21.0], [59.012699, 276.0], [71.012703, 112.0], [72.991898, 28.0], [89.0233, 409.0], [91.039001, 999.0], [152.049698, 42.0], [154.065399, 118.0], [156.080902, 44.0], [172.076508, 22.0], [198.055405, 114.0], [290.103607, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 236.0366 Da; putative annotation: N/A; putative formula: C8H14O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336615", "EXTRACTSCAN": "15076", "SCANS": "15076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ya-9400100000-ce4feb204a985cdec25e"}, "peaks": [[57.033199, 181.0], [59.012501, 569.0], [71.012497, 486.0], [72.991699, 263.0], [73.027901, 146.0], [75.007301, 235.0], [85.028, 999.0], [87.007301, 115.0], [89.023003, 231.0], [95.012497, 149.0], [96.958702, 478.0], [99.007401, 276.0], [103.002403, 182.0], [113.023102, 999.0], [119.279297, 59.0], [121.932198, 58.0], [131.034393, 74.0], [146.669205, 61.0], [151.925995, 66.0], [162.475601, 69.0], [175.024002, 85.0], [178.466507, 73.0], [185.117599, 101.0], [193.034698, 215.0], [229.807495, 70.0], [253.144806, 132.0], [429.071808, 97.0], [429.198914, 565.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 196.0194 Da; putative annotation: N/A; putative formula: C9H8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336616", "EXTRACTSCAN": "15077", "SCANS": "15077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7900000000-2f7e1f3e92460244aa2a"}, "peaks": [[51.511101, 31.0], [57.0331, 43.0], [59.012501, 226.0], [60.032299, 34.0], [71.012497, 130.0], [72.958199, 29.0], [73.028198, 31.0], [75.007103, 91.0], [80.560799, 32.0], [85.028099, 244.0], [87.007401, 71.0], [89.022903, 44.0], [91.674698, 31.0], [94.596298, 37.0], [95.012497, 81.0], [99.007202, 80.0], [113.023399, 192.0], [117.018204, 50.0], [129.017105, 37.0], [135.044296, 53.0], [164.806702, 36.0], [167.016098, 110.0], [195.011307, 999.0], [214.5271, 40.0], [313.124786, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 87.9796 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336617", "EXTRACTSCAN": "15078", "SCANS": "15078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-1940000000-4f67d8118a2744b0a2c2"}, "peaks": [[53.614601, 32.0], [59.012501, 34.0], [69.032898, 36.0], [69.529999, 101.0], [69.534103, 69.0], [72.991402, 31.0], [79.956001, 37.0], [80.963402, 40.0], [81.033203, 39.0], [89.815498, 30.0], [93.033203, 42.0], [96.781097, 51.0], [96.958603, 37.0], [107.0485, 68.0], [108.019897, 36.0], [109.028099, 144.0], [119.048302, 41.0], [121.027802, 58.0], [122.027397, 47.0], [122.035896, 583.0], [123.006897, 75.0], [123.043297, 79.0], [124.014999, 84.0], [125.0233, 147.0], [135.043701, 247.0], [136.014893, 121.0], [137.023499, 143.0], [137.059402, 999.0], [144.222504, 32.0], [145.028198, 58.0], [151.038895, 61.0], [159.779999, 30.0], [161.022598, 36.0], [163.038803, 434.0], [165.018707, 37.0], [169.012497, 71.0], [179.0336, 130.0], [181.049194, 295.0], [181.086197, 39.0], [189.017899, 76.0], [195.028107, 49.0], [207.029007, 806.0], [207.063599, 31.0], [225.039902, 367.0], [225.058594, 55.0], [225.076096, 42.0], [251.019501, 131.0], [251.054504, 38.0], [269.029602, 383.0], [269.066498, 334.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dimethoxybenzoic acid (delta mass: 96.058 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336618", "EXTRACTSCAN": "15079", "SCANS": "15079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-2900000000-ac722757500bc0ac375f"}, "peaks": [[59.02, 59.0], [79.957497, 69.0], [81.041298, 17.0], [83.050797, 70.0], [91.057098, 37.0], [93.031197, 18.0], [93.038696, 287.0], [95.051201, 298.0], [96.960197, 94.0], [105.035004, 49.0], [107.051003, 228.0], [119.049301, 63.0], [120.051697, 32.0], [121.028603, 42.0], [121.067398, 42.0], [121.654099, 63.0], [122.037804, 874.0], [123.040604, 106.0], [125.023003, 161.0], [133.059692, 22.0], [133.067795, 44.0], [137.058502, 157.0], [138.064499, 203.0], [139.035995, 45.0], [139.046799, 68.0], [147.085098, 70.0], [158.069, 24.0], [163.039398, 49.0], [167.033096, 999.0], [168.042404, 75.0], [168.048492, 50.0], [170.074402, 100.0], [182.056595, 65.0], [182.069504, 26.0], [199.084503, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 180.0787 Da; putative annotation: N/A; putative formula: C10H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-1-E028_IR002_126:scan:1788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336619", "EXTRACTSCAN": "15080", "SCANS": "15080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-6790000000-25e3fc4cacc6ea567751"}, "peaks": [[59.012199, 197.0], [69.032997, 18.0], [70.9832, 15.0], [71.012199, 235.0], [73.027702, 26.0], [77.398102, 19.0], [85.027901, 26.0], [89.022697, 149.0], [97.027901, 40.0], [99.0075, 64.0], [101.023201, 29.0], [115.038498, 18.0], [123.990898, 18.0], [125.023102, 159.0], [135.0298, 471.0], [135.969498, 20.0], [138.030899, 90.0], [140.393799, 19.0], [154.767807, 19.0], [162.711304, 18.0], [166.618301, 18.0], [233.066101, 46.0], [267.073486, 999.0], [293.087494, 76.0], [378.323792, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 114.0319 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336620", "EXTRACTSCAN": "15081", "SCANS": "15081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kki-9730000000-3c6b4e0a213e52f63644"}, "peaks": [[52.161999, 102.0], [55.8755, 80.0], [57.0336, 171.0], [59.012901, 759.0], [66.769096, 87.0], [69.033302, 103.0], [71.012802, 414.0], [71.048897, 141.0], [72.992104, 371.0], [73.028397, 409.0], [75.0075, 285.0], [81.033501, 209.0], [83.012802, 94.0], [83.049103, 134.0], [85.028397, 440.0], [87.007797, 809.0], [87.0439, 133.0], [87.8377, 110.0], [95.049301, 138.0], [95.155701, 90.0], [97.028297, 243.0], [99.043999, 247.0], [101.023399, 999.0], [107.049698, 158.0], [109.028397, 154.0], [111.044098, 195.0], [113.023201, 284.0], [113.0597, 167.0], [115.0392, 188.0], [123.044296, 334.0], [125.023499, 125.0], [125.059402, 201.0], [127.0392, 152.0], [138.054703, 125.0], [139.075302, 106.0], [141.055099, 102.0], [143.034698, 687.0], [153.056595, 92.0], [155.070496, 136.0], [169.049606, 150.0], [187.096497, 95.0], [225.701706, 163.0], [225.723099, 144.0], [231.531097, 96.0], [233.129196, 145.0], [245.065308, 132.0], [245.751495, 91.0], [277.091492, 727.0], [277.127289, 773.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 104.0265 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:35:scan:3327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336621", "EXTRACTSCAN": "15082", "SCANS": "15082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-2920000000-17a8e65f0f48cbda56f2"}, "peaks": [[83.014397, 90.0], [93.0354, 500.0], [107.014999, 278.0], [117.035698, 29.0], [125.025002, 120.0], [135.045395, 25.0], [151.003006, 999.0], [159.044098, 33.0], [161.023407, 34.0], [161.059692, 12.0], [163.039093, 13.0], [169.012802, 126.0], [178.996597, 716.0], [187.038498, 36.0], [201.054306, 53.0], [205.049103, 11.0], [229.0504, 28.0], [245.045593, 326.0], [273.040802, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 162.0505 Da; putative annotation: N/A; putative formula: C10H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.HWS1_neg:scan:2438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336622", "EXTRACTSCAN": "15083", "SCANS": "15083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0905000000-9c07191637606d28e15e"}, "peaks": [[81.035103, 45.0], [93.034798, 126.0], [101.023804, 78.0], [106.041496, 59.0], [107.050201, 332.0], [108.022102, 194.0], [109.028603, 360.0], [113.024902, 115.0], [121.027496, 39.0], [137.024094, 38.0], [151.039001, 293.0], [153.018906, 246.0], [281.112915, 56.0], [313.090698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 164.0471 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336623", "EXTRACTSCAN": "15084", "SCANS": "15084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007t-3900000000-174ea6be9ffd7802915a"}, "peaks": [[52.9207, 62.0], [53.670601, 52.0], [53.765301, 55.0], [54.742401, 61.0], [59.012402, 381.0], [60.161701, 60.0], [61.986801, 215.0], [65.491302, 69.0], [71.012398, 418.0], [72.991699, 363.0], [73.028, 163.0], [83.012299, 102.0], [85.027901, 166.0], [87.0075, 90.0], [89.023003, 461.0], [91.7985, 124.0], [91.803497, 94.0], [93.032997, 123.0], [95.012398, 98.0], [101.023003, 479.0], [109.028, 270.0], [113.023102, 297.0], [119.033501, 176.0], [120.669998, 64.0], [121.027901, 245.0], [123.0439, 689.0], [124.284103, 61.0], [129.438004, 62.0], [135.043793, 697.0], [137.023499, 78.0], [137.059204, 199.0], [139.038498, 185.0], [147.158096, 79.0], [147.194794, 72.0], [149.023193, 999.0], [151.038803, 160.0], [161.023193, 178.0], [161.044296, 109.0], [163.039795, 113.0], [165.018906, 95.0], [167.033707, 249.0], [179.033905, 446.0], [181.049698, 891.0], [197.044006, 397.0], [202.295593, 70.0], [221.066406, 187.0], [223.024597, 85.0], [223.059799, 303.0], [362.17099, 80.0], [505.151703, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(1-Benzyl-1H-imidazol-2-yl)-1H-1,2,3,4-tetrazole (delta mass: 71.9874 Da; putative annotation: N/A; putative formula: CHN2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0150:scan:1835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336624", "EXTRACTSCAN": "15085", "SCANS": "15085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0190000000-7eff574806f6c2022007"}, "peaks": [[78.917999, 13.0], [80.916298, 58.0], [83.049599, 13.0], [97.029099, 14.0], [97.065498, 17.0], [100.016403, 50.0], [101.024002, 20.0], [127.076401, 20.0], [151.112595, 33.0], [169.102295, 164.0], [171.066299, 48.0], [177.128098, 12.0], [179.0867, 18.0], [179.107697, 16.0], [181.1026, 14.0], [191.143906, 67.0], [197.097305, 347.0], [197.117706, 42.0], [206.0737, 14.0], [207.081894, 46.0], [207.139496, 12.0], [209.0979, 28.0], [209.154602, 72.0], [210.068497, 18.0], [221.118805, 13.0], [223.076294, 24.0], [224.083801, 24.0], [225.092194, 951.0], [235.076996, 16.0], [235.134201, 74.0], [235.1707, 25.0], [236.084106, 17.0], [238.063507, 27.0], [241.087494, 59.0], [243.102493, 497.0], [251.071503, 12.0], [251.128098, 12.0], [252.0793, 104.0], [253.087097, 765.0], [253.144394, 93.0], [253.180893, 77.0], [269.081604, 124.0], [269.139313, 132.0], [279.124603, 24.0], [279.160004, 36.0], [296.840698, 45.0], [297.076996, 999.0], [297.134003, 287.0], [297.170593, 374.0], [297.206696, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2-((Hexopyranosyloxy)methyl)-3-methylcyclopent-2-en-1-yl)-3-hydroxypropanoic acid (delta mass: 74.0388 Da; putative annotation: N/A; putative formula: C2H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336625", "EXTRACTSCAN": "15086", "SCANS": "15086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9300000000-99865aee33849f0c1ce1"}, "peaks": [[59.014, 999.0], [71.014503, 286.0], [73.0299, 500.0], [83.014099, 175.0], [85.0308, 122.0], [89.024902, 217.0], [101.025002, 656.0], [113.024597, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lariciresinol (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run652:scan:1420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336626", "EXTRACTSCAN": "15087", "SCANS": "15087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0229000000-4e8e525371858ff12b02"}, "peaks": [[101.024399, 12.0], [109.029503, 123.0], [123.045197, 11.0], [151.0401, 28.0], [159.045197, 83.0], [161.045593, 12.0], [173.060898, 70.0], [189.055801, 64.0], [191.071396, 43.0], [202.078796, 39.0], [203.071396, 37.0], [241.050705, 130.0], [255.066406, 112.0], [256.074097, 10.0], [269.082092, 16.0], [283.097687, 11.0], [295.097809, 16.0], [298.084595, 10.0], [299.092499, 104.0], [313.108185, 206.0], [323.098389, 21.0], [327.124115, 15.0], [329.103088, 105.0], [343.118896, 54.0], [344.126495, 450.0], [359.149994, 999.0], [359.1716, 11.0], [521.203125, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 330.2404 Da; putative annotation: N/A; putative formula: C18H34O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_E4_422:scan:1809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336627", "EXTRACTSCAN": "15088", "SCANS": "15088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9301000000-cb32f7fcb014c1197a47"}, "peaks": [[50.126099, 218.0], [53.526299, 195.0], [55.569199, 202.0], [59.013199, 658.0], [59.926498, 194.0], [62.470402, 216.0], [68.506302, 228.0], [71.013298, 999.0], [72.1502, 218.0], [73.029099, 407.0], [78.967903, 237.0], [85.0289, 459.0], [89.023804, 322.0], [101.024101, 960.0], [113.024399, 296.0], [193.949707, 304.0], [347.241089, 513.0], [509.294098, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 188.0295 Da; putative annotation: N/A; putative formula: C3H4N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_3_2:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336628", "EXTRACTSCAN": "15089", "SCANS": "15089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0779200000-d9636761f06f385cee79"}, "peaks": [[128.036697, 190.0], [135.059006, 39.0], [143.043701, 462.0], [154.994598, 42.0], [177.028305, 89.0], [210.092102, 97.0], [254.086304, 268.0], [272.084015, 499.0], [306.076202, 999.0], [494.149414, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100930 Methyl Salicylate|2-Hydroxybenzoic acid methyl ester|Methyl 2-hydroxybenzoate|Oil of wintergreen|Wintergreen oil|Gaultheriaoel|Gaultheria oil|Pyrola|Panalgesic|Methyl Salicylic acid (delta mass: 43.9888 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:2074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336629", "EXTRACTSCAN": "15090", "SCANS": "15090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfs-2900000000-368fd1a37c31d7ff84d1"}, "peaks": [[59.009399, 15.0], [59.012501, 486.0], [65.0382, 18.0], [67.017502, 56.0], [68.996696, 72.0], [74.989601, 25.0], [77.0383, 35.0], [79.017502, 19.0], [79.955902, 82.0], [80.025299, 18.0], [81.033203, 60.0], [91.017403, 16.0], [93.033203, 156.0], [94.028503, 73.0], [95.012604, 42.0], [95.048698, 38.0], [96.9589, 18.0], [97.028198, 27.0], [99.007301, 55.0], [107.012199, 37.0], [107.048698, 29.0], [108.020302, 139.0], [109.028, 348.0], [111.007202, 37.0], [121.028, 40.0], [121.064201, 71.0], [122.035599, 29.0], [123.007202, 71.0], [123.043602, 700.0], [124.014702, 65.0], [125.022903, 100.0], [135.007202, 119.0], [135.043701, 48.0], [136.015305, 42.0], [136.0513, 45.0], [137.022903, 26.0], [139.001907, 20.0], [139.038605, 20.0], [150.030594, 39.0], [151.038696, 999.0], [151.0746, 65.0], [153.018005, 253.0], [153.054199, 186.0], [165.054306, 35.0], [167.0336, 28.0], [180.005295, 78.0], [180.041702, 30.0], [194.992203, 18.0], [195.0289, 645.0], [195.065002, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 176.0488 Da; putative annotation: trans-Ferulic acid; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336630", "EXTRACTSCAN": "15091", "SCANS": "15091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-2910000000-ec5f505209b3666b19c0"}, "peaks": [[57.034901, 34.0], [59.014099, 70.0], [61.064301, 17.0], [66.930099, 13.0], [71.014297, 46.0], [72.9935, 20.0], [75.009201, 88.0], [85.0298, 167.0], [89.025002, 37.0], [99.009003, 110.0], [101.024902, 16.0], [117.035103, 32.0], [129.019897, 182.0], [134.037796, 298.0], [149.061096, 82.0], [159.030807, 59.0], [177.041199, 163.0], [178.028397, 37.0], [191.072403, 28.0], [193.028503, 26.0], [193.034195, 18.0], [193.051498, 999.0], [193.074402, 31.0], [195.051804, 526.0], [207.067993, 18.0], [208.074799, 236.0], [209.045395, 50.0], [209.085907, 145.0], [233.492203, 17.0], [370.871307, 43.0], [371.09201, 33.0], [371.18399, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 180.042 Da; putative annotation: 2-Hydroxy-3,4-dimethoxybenzoic acid; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_A2:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336631", "EXTRACTSCAN": "15092", "SCANS": "15092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-6900000000-d49ef9bf6a5e278a3c57"}, "peaks": [[53.743, 107.0], [59.013, 365.0], [65.592201, 116.0], [71.013, 436.0], [89.023903, 982.0], [89.317101, 135.0], [94.667801, 124.0], [101.0242, 190.0], [103.403198, 129.0], [106.967102, 142.0], [109.893997, 131.0], [127.413002, 131.0], [138.032501, 291.0], [143.034698, 140.0], [151.809601, 147.0], [152.748306, 135.0], [153.055893, 217.0], [170.419098, 153.0], [179.0569, 234.0], [182.023407, 295.0], [197.045303, 999.0], [224.820908, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 72.0213 Da; putative annotation: (S)-LACTATE; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_61:scan:429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336632", "EXTRACTSCAN": "15093", "SCANS": "15093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200000000-e05a83d0ea814b5fc9a9"}, "peaks": [[59.0135, 480.0], [64.583801, 58.0], [71.013496, 284.0], [73.029503, 95.0], [73.8573, 55.0], [79.9571, 75.0], [80.964798, 202.0], [85.029404, 106.0], [89.024101, 999.0], [97.029297, 64.0], [100.461403, 66.0], [101.024498, 88.0], [115.075897, 69.0], [128.346695, 64.0], [150.721695, 63.0], [154.073898, 72.0], [181.071701, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 278.1152 Da; putative annotation: 2-[(E)-{4-[(2-Hydroxyethyl)amino]quinazolin-2(1H)-ylidene}amino]phenol; putative formula: C16H14N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098397_n:scan:952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336633", "EXTRACTSCAN": "15094", "SCANS": "15094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8490100000-4d0a88c92c4c6334db21"}, "peaks": [[59.010101, 30.0], [59.012402, 377.0], [59.090199, 32.0], [62.150101, 30.0], [70.460098, 35.0], [71.012299, 265.0], [73.027901, 83.0], [75.2995, 33.0], [82.871399, 36.0], [83.012299, 72.0], [85.027901, 103.0], [89.023003, 311.0], [96.958603, 48.0], [99.007401, 60.0], [101.023201, 197.0], [111.044601, 44.0], [113.023003, 149.0], [119.033798, 90.0], [119.948402, 35.0], [125.0233, 42.0], [132.970596, 35.0], [138.135605, 35.0], [143.106506, 49.0], [175.096802, 93.0], [215.999405, 42.0], [265.072601, 70.0], [272.996002, 48.0], [277.106903, 54.0], [279.167603, 39.0], [280.095093, 265.0], [295.118713, 999.0], [300.801788, 41.0], [427.156006, 107.0], [427.204803, 84.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 178.0481 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336634", "EXTRACTSCAN": "15095", "SCANS": "15095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9622000000-5fa9cc0d281028dc9f25"}, "peaks": [[51.825199, 50.0], [56.555, 41.0], [57.033298, 59.0], [57.2929, 38.0], [59.0126, 412.0], [71.012604, 634.0], [73.028297, 238.0], [75.007599, 171.0], [83.012703, 98.0], [85.028297, 700.0], [87.007599, 369.0], [88.141403, 40.0], [89.023201, 197.0], [95.012703, 102.0], [99.007599, 164.0], [101.0233, 530.0], [103.002701, 56.0], [108.021202, 43.0], [111.007797, 54.0], [113.0233, 999.0], [115.002502, 52.0], [117.018097, 79.0], [121.736198, 46.0], [131.033997, 66.0], [151.493698, 50.0], [161.0448, 345.0], [163.060593, 83.0], [175.0242, 53.0], [177.076202, 105.0], [201.801407, 44.0], [207.050201, 60.0], [220.939499, 158.0], [220.959, 123.0], [220.972504, 186.0], [220.983093, 118.0], [235.601395, 44.0], [251.655304, 42.0], [281.088196, 114.0], [305.203705, 42.0], [339.093506, 628.0], [339.129608, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.2154 Da; putative annotation: Laminaritetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098487_n:scan:168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336635", "EXTRACTSCAN": "15096", "SCANS": "15096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gy2-9501000000-d9fc58aa5799d16c1e9a"}, "peaks": [[52.7295, 179.0], [55.001999, 171.0], [55.826698, 169.0], [59.012299, 280.0], [67.441002, 204.0], [71.012299, 429.0], [71.373703, 199.0], [87.907799, 225.0], [89.023102, 493.0], [96.9589, 999.0], [101.023102, 562.0], [113.022697, 482.0], [125.971603, 202.0], [129.264801, 244.0], [161.044403, 293.0], [179.055801, 281.0], [335.688293, 244.0], [366.369995, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 146.0738 Da; putative annotation: 4-Phenylbutyric acid; putative formula: C10H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336636", "EXTRACTSCAN": "15097", "SCANS": "15097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-e0f3acfc3dcf9b54bb7d"}, "peaks": [[59.012402, 322.0], [71.012497, 594.0], [71.314903, 98.0], [72.110703, 81.0], [73.028297, 115.0], [76.604698, 98.0], [83.012398, 95.0], [85.028099, 211.0], [89.023003, 305.0], [94.546898, 84.0], [99.007301, 114.0], [101.023201, 573.0], [113.023201, 389.0], [148.052094, 465.0], [161.044907, 309.0], [163.075394, 999.0], [221.065704, 183.0], [247.072098, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 574.1747 Da; putative annotation: 1,5-Anhydro-2-O-(6-deoxyhexopyranosyl)-1-(5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-4H-chromen-8-yl)hexitol; putative formula: C28H30O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:1956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336637", "EXTRACTSCAN": "15098", "SCANS": "15098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6900001000-b4f2a5fa19d1d8d84e7f"}, "peaks": [[51.172199, 20.0], [52.076599, 19.0], [57.033298, 33.0], [59.012501, 170.0], [66.8358, 17.0], [69.033302, 21.0], [71.012497, 462.0], [72.991699, 20.0], [73.028099, 165.0], [81.033096, 25.0], [83.012497, 77.0], [85.028198, 167.0], [85.598602, 20.0], [85.916496, 17.0], [87.007401, 37.0], [89.023102, 200.0], [95.012604, 33.0], [96.916, 76.0], [97.028297, 116.0], [97.334801, 20.0], [98.389801, 22.0], [101.016998, 27.0], [101.023201, 325.0], [103.227699, 19.0], [113.023201, 348.0], [115.038803, 59.0], [119.033997, 89.0], [125.023499, 67.0], [143.034103, 318.0], [153.639099, 24.0], [161.044693, 999.0], [162.1633, 19.0], [179.054794, 115.0], [208.160904, 19.0], [211.447296, 20.0], [221.930099, 20.0], [230.167007, 24.0], [311.706696, 21.0], [323.097687, 28.0], [350.494904, 21.0], [392.894897, 20.0], [434.914703, 23.0], [467.136688, 37.0], [497.149689, 59.0], [533.250793, 20.0], [569.17218, 59.0], [611.189209, 93.0], [629.188904, 31.0], [689.214417, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 621.3908 Da; putative annotation: N/A; putative formula: C36H47N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.436000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336638", "EXTRACTSCAN": "15099", "SCANS": "15099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7900000800-6887ba99f79bcf8fad89"}, "peaks": [[59.0126, 99.0], [67.819, 152.0], [71.012604, 322.0], [73.028297, 103.0], [85.028198, 87.0], [89.023201, 107.0], [99.007698, 50.0], [101.0233, 307.0], [103.038803, 52.0], [113.023399, 201.0], [119.033798, 50.0], [131.033905, 29.0], [143.034393, 83.0], [159.029404, 41.0], [159.479904, 26.0], [161.044907, 272.0], [205.071701, 47.0], [320.800201, 24.0], [328.820709, 24.0], [335.463806, 26.0], [590.367615, 65.0], [638.502625, 32.0], [736.430481, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-decyl-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid (delta mass: 921.0068 Da; putative annotation: N/A; putative formula: C43H27N3O9S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1250.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_RG11_01_3014:scan:420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336639", "EXTRACTSCAN": "15100", "SCANS": "15100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0598000000-25c45d93e8fac42a95d4"}, "peaks": [[75.004997, 11.0], [102.573097, 16.0], [112.052399, 11.0], [125.998497, 12.0], [141.126602, 25.0], [155.143005, 122.0], [169.162003, 18.0], [177.163895, 74.0], [179.178299, 114.0], [181.149002, 16.0], [183.181107, 13.0], [193.156693, 38.0], [195.177704, 33.0], [197.190201, 157.0], [198.197906, 23.0], [211.166504, 26.0], [213.187195, 130.0], [214.193604, 14.0], [223.170593, 323.0], [239.163895, 27.0], [240.171097, 11.0], [241.173706, 20.0], [242.982895, 11.0], [249.156296, 21.0], [267.158997, 506.0], [268.166107, 39.0], [285.167511, 28.0], [329.160309, 999.0], [330.163391, 120.0], [442.974396, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 42.0096 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336640", "EXTRACTSCAN": "15101", "SCANS": "15101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4930000000-eb6549edd4b1fae28ae2"}, "peaks": [[54.4296, 227.0], [57.0331, 353.0], [59.012402, 505.0], [69.725304, 825.0], [72.991501, 321.0], [73.028198, 415.0], [83.048798, 362.0], [96.778801, 344.0], [111.007599, 301.0], [111.0438, 643.0], [122.192101, 211.0], [127.038597, 473.0], [128.962997, 659.0], [129.053894, 518.0], [143.117798, 258.0], [145.048996, 553.0], [155.033203, 501.0], [172.952896, 842.0], [173.080902, 319.0], [177.177994, 229.0], [181.665894, 220.0], [187.108002, 810.0], [199.023895, 347.0], [199.059692, 245.0], [216.980896, 248.0], [217.016495, 246.0], [217.034805, 999.0], [217.070602, 981.0], [217.119293, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 246.0747 Da; putative annotation: N/A; putative formula: C11H18O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_17_HILICneg:scan:13922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336641", "EXTRACTSCAN": "15102", "SCANS": "15102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9650000000-bfdae1e3795e90868668"}, "peaks": [[47.597801, 209.0], [59.014099, 999.0], [70.3386, 226.0], [71.013901, 350.0], [72.017197, 211.0], [73.029404, 299.0], [85.029404, 194.0], [87.909203, 202.0], [89.024902, 749.0], [101.024902, 640.0], [102.028503, 305.0], [161.046097, 658.0], [162.049698, 264.0], [169.654099, 211.0], [179.0569, 363.0], [221.067703, 725.0], [222.070908, 734.0], [231.307098, 219.0], [246.381393, 205.0], [258.085785, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 306.1674 Da; putative annotation: N/A; putative formula: C14H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12b:scan:7250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336642", "EXTRACTSCAN": "15103", "SCANS": "15103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9630500000-710d549aa94b9f23c0e1"}, "peaks": [[50.1717, 23.0], [51.0355, 27.0], [58.004501, 31.0], [59.0121, 292.0], [61.6674, 31.0], [62.712601, 26.0], [63.5509, 29.0], [65.580597, 26.0], [71.012199, 560.0], [72.9916, 59.0], [73.027901, 166.0], [78.957497, 85.0], [83.012299, 50.0], [85.027802, 214.0], [87.007103, 38.0], [89.022598, 333.0], [90.504204, 31.0], [92.188202, 69.0], [92.193298, 68.0], [96.958603, 436.0], [96.9683, 116.0], [98.954803, 42.0], [99.007301, 73.0], [101.022797, 715.0], [111.007202, 79.0], [113.022697, 243.0], [119.033501, 40.0], [125.022903, 72.0], [131.033401, 274.0], [143.033493, 61.0], [149.044205, 91.0], [159.028305, 63.0], [161.0439, 221.0], [163.039703, 44.0], [233.064697, 60.0], [241.002808, 98.0], [277.165405, 999.0], [375.202087, 101.0], [409.208313, 975.0], [455.147705, 388.0], [455.199707, 169.0], [455.316803, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 440.2767 Da; putative annotation: N/A; putative formula: C28H42P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:12317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336643", "EXTRACTSCAN": "15104", "SCANS": "15104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gr-8920010000-03d1a94e62827ff0b0b3"}, "peaks": [[50.141899, 129.0], [50.721802, 125.0], [51.520901, 138.0], [55.573299, 146.0], [59.013199, 585.0], [61.987701, 249.0], [71.013298, 509.0], [73.169998, 151.0], [78.024803, 173.0], [82.081001, 157.0], [83.412903, 148.0], [89.024101, 579.0], [94.538696, 160.0], [101.024101, 271.0], [112.985497, 843.0], [131.034897, 999.0], [135.270905, 180.0], [140.473999, 151.0], [168.856201, 157.0], [191.056198, 467.0], [196.7892, 164.0], [199.793106, 172.0], [248.961304, 267.0], [250.347305, 193.0], [277.21759, 194.0], [293.648407, 167.0], [301.275299, 179.0], [301.851013, 190.0], [406.899902, 172.0], [589.323303, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 622.8857 Da; putative annotation: N/A; putative formula: C21H21NOS10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "930.984000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-GM_n:scan:4354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336644", "EXTRACTSCAN": "15105", "SCANS": "15105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6950000000-1867a2d16e8583ab5000"}, "peaks": [[81.033699, 16.0], [83.013, 161.0], [85.028603, 32.0], [87.003304, 13.0], [87.007896, 950.0], [89.023399, 71.0], [94.029198, 11.0], [95.012703, 14.0], [96.044701, 27.0], [97.028702, 40.0], [98.060402, 24.0], [100.039497, 60.0], [101.023499, 78.0], [108.044403, 32.0], [109.0289, 60.0], [112.039497, 64.0], [113.023598, 122.0], [114.055099, 26.0], [115.002701, 36.0], [119.034103, 52.0], [122.060501, 21.0], [123.044701, 12.0], [124.039299, 11.0], [125.023804, 15.0], [126.055199, 166.0], [127.0392, 16.0], [136.039398, 12.0], [138.055298, 119.0], [140.070801, 29.0], [142.050201, 244.0], [143.034302, 39.0], [150.055206, 55.0], [153.018707, 11.0], [154.050201, 173.0], [161.044907, 27.0], [168.065994, 119.0], [170.045197, 80.0], [179.055099, 29.0], [180.066101, 33.0], [184.061203, 11.0], [194.045502, 23.0], [202.071304, 19.0], [272.077698, 24.0], [290.049194, 13.0], [290.060211, 15.0], [290.087799, 999.0], [305.036407, 18.0], [308.297302, 24.0], [364.121796, 11.0], [592.562317, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 204.0273 Da; putative annotation: N/A; putative formula: C2H5N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336645", "EXTRACTSCAN": "15106", "SCANS": "15106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-56b64fad81071fe44d7d"}, "peaks": [[59.016499, 18.0], [68.996803, 62.0], [91.052597, 13.0], [99.012398, 19.0], [103.055801, 43.0], [112.983902, 52.0], [119.049698, 20.0], [130.087601, 21.0], [135.031204, 999.0], [147.044296, 252.0], [148.048401, 51.0], [165.054504, 322.0], [166.059402, 108.0], [233.103394, 21.0], [247.043106, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 180.0904 Da; putative annotation: N/A; putative formula: C2H12N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336646", "EXTRACTSCAN": "15107", "SCANS": "15107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9760000000-39ef7569df7ce2a662d2"}, "peaks": [[52.146198, 53.0], [58.0284, 49.0], [59.012798, 267.0], [71.012802, 79.0], [73.028503, 133.0], [74.023697, 154.0], [81.616402, 44.0], [85.028397, 67.0], [87.007698, 169.0], [88.039398, 133.0], [89.023399, 999.0], [93.321899, 41.0], [101.023598, 48.0], [116.071503, 54.0], [128.107407, 59.0], [129.018707, 68.0], [130.0867, 122.0], [130.651703, 49.0], [131.034393, 71.0], [134.533798, 43.0], [135.091904, 102.0], [140.071304, 83.0], [155.082001, 366.0], [163.060593, 218.0], [163.075806, 110.0], [165.102402, 67.0], [179.081497, 265.0], [223.082596, 96.0], [224.947006, 42.0], [225.077606, 107.0], [225.124802, 103.0], [225.162201, 61.0], [269.064697, 256.0], [269.114288, 495.0], [269.150787, 245.0], [269.212006, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 148.0523 Da; putative annotation: N/A; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_09_Algae_mi134_sda_smpl2:scan:825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336647", "EXTRACTSCAN": "15108", "SCANS": "15108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-7890000000-0e7f1a31cd0d00052952"}, "peaks": [[55.018902, 20.0], [57.0345, 36.0], [59.012199, 14.0], [59.013802, 216.0], [69.0345, 24.0], [71.013802, 154.0], [73.029404, 217.0], [85.029404, 130.0], [89.024399, 39.0], [97.029404, 64.0], [101.0205, 12.0], [101.0243, 289.0], [103.040001, 21.0], [113.0243, 27.0], [115.040001, 45.0], [127.039803, 16.0], [131.034897, 19.0], [145.050598, 15.0], [161.0457, 12.0], [163.061203, 505.0], [173.473801, 28.0], [202.078796, 38.0], [283.118591, 999.0], [283.137787, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 558.3031 Da; putative annotation: N/A; putative formula: C33H42N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:12129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336648", "EXTRACTSCAN": "15109", "SCANS": "15109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-9810010000-48402a8481dce968f4df"}, "peaks": [[55.257599, 96.0], [59.013199, 665.0], [71.013298, 666.0], [76.197701, 122.0], [82.339104, 112.0], [84.672897, 139.0], [85.029198, 231.0], [89.024101, 999.0], [92.105797, 129.0], [93.340698, 121.0], [96.685997, 113.0], [99.008797, 161.0], [101.024101, 451.0], [102.313698, 114.0], [105.444298, 134.0], [112.985603, 222.0], [113.0243, 416.0], [113.718399, 123.0], [123.975098, 124.0], [126.517197, 138.0], [126.621201, 114.0], [131.034805, 683.0], [149.045395, 259.0], [191.056198, 362.0], [193.928207, 131.0], [219.259598, 146.0], [275.201813, 371.0], [312.7052, 143.0], [399.699799, 153.0], [431.289215, 143.0], [494.071014, 138.0], [545.843384, 154.0], [569.296021, 202.0], [574.655823, 138.0], [616.471985, 141.0], [622.669617, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU092751 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 80.0109 Da; putative annotation: N/A; putative formula: C2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090011:20210303_QC_Yeast_neg_no_DDA_1_lipids_23_RP:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336649", "EXTRACTSCAN": "15110", "SCANS": "15110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1490000000-f2f9df8dc5689f771c0a"}, "peaks": [[67.649002, 111.0], [78.185501, 113.0], [80.0858, 109.0], [90.941902, 130.0], [103.226196, 131.0], [114.413498, 132.0], [118.5634, 142.0], [156.8358, 106.0], [173.406403, 219.0], [173.422394, 273.0], [176.702301, 131.0], [178.001205, 133.0], [202.078796, 999.0], [202.122604, 277.0], [238.108902, 480.0], [264.087402, 144.0], [282.100311, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 260.1259 Da; putative annotation: N/A; putative formula: C12H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:2961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336650", "EXTRACTSCAN": "15111", "SCANS": "15111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9201100000-d1bf212392637ab07886"}, "peaks": [[50.173901, 158.0], [53.103001, 139.0], [54.497601, 136.0], [59.0126, 766.0], [68.198303, 148.0], [71.012497, 474.0], [71.889503, 182.0], [72.440498, 161.0], [79.490402, 134.0], [81.329803, 140.0], [89.023003, 648.0], [89.233704, 137.0], [96.958702, 999.0], [101.023102, 194.0], [108.831398, 154.0], [117.127502, 176.0], [145.576096, 182.0], [149.043793, 149.0], [179.054901, 266.0], [188.729797, 152.0], [277.366302, 135.0], [393.175201, 505.0], [409.090393, 200.0], [439.1091, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of neoolivil (delta mass: 746.2383 Da; putative annotation: N/A; putative formula: C46H41N2O2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1121.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G4_GG4_01_8340:scan:254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336651", "EXTRACTSCAN": "15112", "SCANS": "15112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0019000000-e4252de90b0df61af316"}, "peaks": [[151.039597, 62.0], [161.061493, 13.0], [187.077499, 13.0], [190.0634, 28.0], [191.072403, 31.0], [267.070312, 25.0], [279.065796, 24.0], [282.088104, 31.0], [294.089111, 41.0], [297.079407, 20.0], [297.11319, 147.0], [309.117493, 16.0], [312.100311, 97.0], [315.124207, 30.0], [327.124786, 999.0], [328.129303, 82.0], [345.136414, 135.0], [346.141602, 13.0], [357.134796, 283.0], [358.139313, 29.0], [375.145691, 651.0], [376.148102, 63.0], [537.198303, 156.0], [538.205872, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00184 PE 38:6 (delta mass: 702.5686 Da; putative annotation: N/A; putative formula: C39H79N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1465.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:3462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336652", "EXTRACTSCAN": "15113", "SCANS": "15113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0152200900-1b1f7cd539046d62f42d"}, "peaks": [[120.909103, 30.0], [140.011902, 52.0], [196.037796, 42.0], [229.195206, 30.0], [255.233398, 457.0], [283.243805, 170.0], [300.954407, 93.0], [327.233612, 249.0], [452.2771, 48.0], [552.750671, 32.0], [575.428528, 26.0], [762.508789, 999.0], [763.514771, 71.0], [1268.376343, 31.0], [1465.077271, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dopamine CollisionEnergy:102040 (delta mass: 70.0416 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_OCT_06571_neg:scan:2890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336653", "EXTRACTSCAN": "15114", "SCANS": "15114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-4543766e17088b1826f4"}, "peaks": [[58.029301, 83.0], [69.768303, 12.0], [74.379799, 14.0], [81.0345, 93.0], [83.8685, 13.0], [87.925201, 160.0], [88.933098, 14.0], [88.969597, 17.0], [90.948898, 19.0], [91.306099, 14.0], [98.061096, 22.0], [103.920197, 362.0], [104.928001, 18.0], [105.936096, 24.0], [106.943604, 54.0], [110.0009, 12.0], [110.061096, 61.0], [110.806503, 13.0], [111.505898, 14.0], [122.061096, 29.0], [123.946404, 47.0], [124.040298, 121.0], [132.959198, 93.0], [146.938293, 21.0], [147.451508, 13.0], [150.018707, 12.0], [150.055801, 23.0], [151.063797, 12.0], [152.064499, 32.0], [152.071701, 999.0], [152.078995, 21.0], [166.050903, 259.0], [176.949295, 38.0], [180.891296, 13.0], [204.766998, 16.0], [214.611298, 13.0], [222.113403, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 364.0983 Da; putative annotation: N/A; putative formula: C18H20O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-rf:scan:5904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336654", "EXTRACTSCAN": "15115", "SCANS": "15115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1942111000-cb0905726c570cf0fb3e"}, "peaks": [[73.027, 79.0], [83.007401, 67.0], [87.003197, 67.0], [89.021797, 157.0], [97.0214, 67.0], [101.023697, 236.0], [115.038101, 79.0], [116.9711, 67.0], [119.022797, 79.0], [121.035301, 67.0], [143.028595, 236.0], [161.046494, 999.0], [162.623398, 67.0], [163.865997, 67.0], [165.568695, 67.0], [166.875107, 67.0], [178.501297, 67.0], [179.050003, 471.0], [182.177795, 67.0], [207.0186, 67.0], [207.631805, 67.0], [207.799896, 67.0], [219.046097, 67.0], [221.059998, 314.0], [225.022797, 79.0], [243.038605, 157.0], [263.070801, 157.0], [281.078186, 157.0], [285.057709, 157.0], [303.053497, 157.0], [309.047607, 79.0], [341.115204, 236.0], [345.066803, 79.0], [363.096008, 236.0], [387.078094, 79.0], [405.084106, 79.0], [412.22641, 67.0], [423.094604, 79.0], [465.054993, 79.0], [483.123901, 79.0], [525.114624, 79.0], [585.163513, 157.0], [586.023987, 67.0], [615.17041, 67.0], [632.977295, 67.0], [643.329895, 67.0], [645.263428, 67.0], [645.559814, 67.0], [645.770508, 67.0], [705.203308, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 160.0532 Da; putative annotation: N/A; putative formula: C3H8N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336655", "EXTRACTSCAN": "15116", "SCANS": "15116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-7900000000-6029ca64d01c9dd69f3b"}, "peaks": [[57.033501, 233.0], [59.012901, 547.0], [71.012802, 483.0], [72.992302, 802.0], [73.028603, 999.0], [75.007698, 513.0], [81.033798, 211.0], [83.012802, 376.0], [83.049301, 243.0], [85.028603, 453.0], [87.007896, 732.0], [87.044197, 226.0], [95.049202, 328.0], [97.028503, 532.0], [99.0075, 319.0], [99.044197, 507.0], [101.023399, 555.0], [109.028198, 295.0], [111.007698, 316.0], [111.044403, 247.0], [113.023499, 363.0], [115.0392, 331.0], [123.043999, 465.0], [125.023399, 357.0], [125.059998, 317.0], [127.0392, 254.0], [129.017899, 338.0], [133.065094, 209.0], [135.044495, 284.0], [137.022797, 237.0], [137.059998, 326.0], [139.039307, 339.0], [141.054398, 235.0], [145.049393, 211.0], [151.039093, 244.0], [153.054794, 429.0], [160.8414, 230.0], [161.059402, 238.0], [162.838699, 258.0], [165.055206, 252.0], [177.055496, 277.0], [177.091507, 228.0], [179.070801, 307.0], [181.049805, 290.0], [195.065308, 212.0], [207.065903, 228.0], [217.086502, 231.0], [221.081299, 213.0], [225.886902, 281.0], [501.17099, 857.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 373.2465 Da; putative annotation: N/A; putative formula: C19H35NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "552.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G2_248:scan:1813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336656", "EXTRACTSCAN": "15117", "SCANS": "15117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9610040000-414d0cf1012d31e9fbc3"}, "peaks": [[55.2094, 121.0], [56.191898, 134.0], [58.764301, 152.0], [59.013199, 371.0], [69.597198, 133.0], [69.736603, 134.0], [71.0131, 463.0], [71.624298, 124.0], [72.9599, 157.0], [73.029099, 218.0], [85.028999, 368.0], [89.023903, 211.0], [101.024002, 454.0], [103.723999, 157.0], [104.962601, 134.0], [113.024101, 326.0], [121.264297, 141.0], [150.755493, 174.0], [161.045303, 224.0], [193.951599, 171.0], [219.735794, 169.0], [243.070801, 214.0], [353.589813, 152.0], [509.292694, 999.0], [511.673187, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 348.1216 Da; putative annotation: N/A; putative formula: C11H20N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096817_n:scan:882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336657", "EXTRACTSCAN": "15118", "SCANS": "15118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9501000000-d4b5d6c7969e288d580a"}, "peaks": [[55.407398, 127.0], [59.012402, 999.0], [59.6348, 125.0], [66.769402, 142.0], [71.012299, 632.0], [85.027802, 188.0], [89.023102, 685.0], [89.0513, 173.0], [92.9375, 164.0], [101.022903, 589.0], [101.449699, 147.0], [113.576103, 154.0], [114.489899, 154.0], [119.034103, 240.0], [142.320404, 192.0], [157.086197, 301.0], [179.305298, 166.0], [224.801697, 156.0], [227.092804, 166.0], [303.125488, 233.0], [365.125214, 346.0], [527.182373, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,3S,4S,5R,6R)-6-[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate (delta mass: 136.0515 Da; putative annotation: N/A; putative formula: C2H9N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:11296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336658", "EXTRACTSCAN": "15119", "SCANS": "15119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-3941000000-04c6117f004ed93200b3"}, "peaks": [[51.2826, 149.0], [51.8577, 144.0], [55.281799, 168.0], [62.776402, 151.0], [66.1632, 160.0], [67.389702, 163.0], [81.487099, 192.0], [83.049599, 309.0], [87.466003, 162.0], [94.2752, 163.0], [104.307602, 227.0], [106.625397, 193.0], [111.963303, 165.0], [112.985703, 196.0], [119.289597, 158.0], [121.029404, 384.0], [135.044998, 999.0], [141.233307, 177.0], [161.060394, 328.0], [161.390701, 161.0], [169.014008, 227.0], [188.797699, 190.0], [189.055801, 392.0], [189.552505, 177.0], [194.865204, 185.0], [195.450897, 171.0], [203.070999, 383.0], [205.086899, 783.0], [243.024399, 194.0], [247.719894, 187.0], [249.279999, 164.0], [268.327789, 249.0], [269.712006, 193.0], [326.114685, 275.0], [327.124512, 505.0], [572.303894, 195.0], [774.833374, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 485.157 Da; putative annotation: N/A; putative formula: C39H19NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "664.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336659", "EXTRACTSCAN": "15120", "SCANS": "15120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6901002000-588bbe2a9fe243256d5b"}, "peaks": [[57.0331, 52.0], [59.012501, 392.0], [65.516197, 33.0], [70.500999, 35.0], [71.012398, 649.0], [73.028198, 337.0], [73.187798, 30.0], [73.802902, 47.0], [80.008797, 35.0], [83.012398, 92.0], [83.786102, 38.0], [85.028198, 235.0], [85.908798, 31.0], [86.031998, 35.0], [89.023102, 533.0], [95.012497, 49.0], [96.914597, 123.0], [97.028099, 178.0], [101.023102, 628.0], [113.0233, 311.0], [115.0392, 41.0], [119.033798, 153.0], [124.079002, 40.0], [125.023201, 47.0], [129.018204, 222.0], [130.021805, 86.0], [139.821106, 32.0], [143.033798, 265.0], [147.0289, 497.0], [148.032104, 120.0], [148.043106, 304.0], [161.044601, 957.0], [165.724396, 34.0], [179.055405, 347.0], [213.665405, 32.0], [293.085907, 38.0], [323.099396, 80.0], [383.480499, 39.0], [395.119293, 370.0], [437.128113, 116.0], [455.137787, 106.0], [515.162109, 410.0], [525.547119, 35.0], [664.106628, 51.0], [664.212708, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 14.0155 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:10700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336660", "EXTRACTSCAN": "15121", "SCANS": "15121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-8953000000-2d9dc5088a680e56112b"}, "peaks": [[50.575298, 94.0], [51.141499, 118.0], [52.998699, 99.0], [59.695702, 111.0], [60.0952, 112.0], [61.813301, 141.0], [62.466599, 114.0], [63.027199, 102.0], [68.353798, 129.0], [69.566101, 107.0], [71.437401, 127.0], [73.029099, 184.0], [79.580902, 109.0], [82.6791, 129.0], [83.049896, 999.0], [83.966797, 114.0], [91.799896, 117.0], [91.913101, 236.0], [96.149696, 117.0], [103.629799, 115.0], [109.029602, 240.0], [115.752098, 143.0], [115.947098, 218.0], [121.029602, 878.0], [123.045303, 210.0], [135.5896, 135.0], [161.061203, 139.0], [164.038895, 212.0], [171.102707, 235.0], [174.895203, 133.0], [174.956299, 315.0], [180.066605, 219.0], [183.139404, 150.0], [201.114197, 142.0], [219.102402, 684.0], [236.105606, 453.0], [245.595901, 130.0], [251.129395, 523.0], [263.756287, 123.0], [315.4245, 151.0], [328.327515, 135.0], [329.439392, 135.0], [341.140106, 273.0], [373.166107, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 160.0391 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep3:scan:460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336661", "EXTRACTSCAN": "15122", "SCANS": "15122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9801000000-70169b8be1f6cef7be94"}, "peaks": [[55.017799, 50.0], [57.033401, 66.0], [59.012798, 799.0], [68.415703, 52.0], [71.012802, 756.0], [72.992104, 190.0], [73.028397, 292.0], [74.023499, 50.0], [74.469101, 48.0], [75.007698, 182.0], [78.958099, 83.0], [80.964203, 109.0], [83.012802, 147.0], [85.028503, 732.0], [87.007698, 342.0], [89.0233, 457.0], [95.012802, 79.0], [96.959099, 178.0], [96.968498, 52.0], [97.028397, 73.0], [99.007698, 213.0], [101.023399, 912.0], [103.002602, 184.0], [109.028603, 53.0], [110.023598, 61.0], [111.007797, 76.0], [112.015503, 67.0], [112.039398, 68.0], [113.023399, 999.0], [117.018402, 54.0], [119.034103, 157.0], [127.0392, 217.0], [129.018204, 156.0], [131.034103, 131.0], [143.034103, 132.0], [145.049896, 49.0], [161.044998, 188.0], [163.060104, 48.0], [170.044907, 53.0], [175.024002, 64.0], [179.055496, 77.0], [189.039993, 108.0], [193.071304, 677.0], [207.050201, 171.0], [211.1884, 57.0], [261.062012, 60.0], [275.077393, 127.0], [352.069092, 56.0], [352.123993, 76.0], [353.109802, 632.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 428.1956 Da; putative annotation: N/A; putative formula: C24H32N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:2329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336662", "EXTRACTSCAN": "15123", "SCANS": "15123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9130010000-113296a8f5cabdd1d4d5"}, "peaks": [[60.162102, 64.0], [73.025002, 73.0], [78.958, 999.0], [79.956398, 737.0], [80.940697, 77.0], [80.964203, 343.0], [87.007103, 74.0], [87.178802, 81.0], [94.979797, 82.0], [96.968597, 169.0], [141.576599, 68.0], [148.990204, 76.0], [164.985794, 149.0], [188.089996, 81.0], [206.998703, 114.0], [217.702194, 434.0], [217.729095, 219.0], [225.007401, 220.0], [303.160187, 172.0], [371.067291, 120.0], [429.102295, 88.0], [495.156006, 124.0], [523.147888, 106.0], [545.193787, 225.0], [553.154175, 110.0], [625.216187, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 (delta mass: 54.9944 Da; putative annotation: N/A; putative formula: C2H2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF103_NEG:scan:8754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336663", "EXTRACTSCAN": "15124", "SCANS": "15124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-7900000000-2c69d88a9fe9fc1b2d5c"}, "peaks": [[52.146099, 238.0], [63.0933, 271.0], [65.678001, 224.0], [73.980301, 222.0], [89.629997, 269.0], [96.446404, 249.0], [110.017403, 250.0], [112.7836, 274.0], [121.028503, 999.0], [142.080399, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 392.1811 Da; putative annotation: N/A; putative formula: C25H28O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_RC11_01_3169:scan:251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336664", "EXTRACTSCAN": "15125", "SCANS": "15125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0109000000-adf4855e27d8ff9ae144"}, "peaks": [[121.030502, 37.0], [123.049103, 27.0], [125.017097, 22.0], [134.047302, 16.0], [135.041306, 24.0], [151.041199, 58.0], [163.074905, 22.0], [165.053696, 29.0], [331.156189, 999.0], [331.990295, 11.0], [332.153687, 29.0], [334.239014, 10.0], [376.150604, 28.0], [376.179199, 21.0], [391.173187, 216.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"Prunin 3\"\"\"\"-p-coumarate,  5,7,4'-Trihydroxyflavanone 7-O-glucoside-3\"\"\"\"-p-coumarate CollisionEnergy:102040\"\" (delta mass: 290.5777 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.729000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_RE10_01_3180:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336665", "EXTRACTSCAN": "15126", "SCANS": "15126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0142090000-c96916692b78e8a174d7"}, "peaks": [[145.026505, 65.0], [151.001297, 30.0], [163.039505, 60.0], [164.045898, 14.0], [174.998596, 10.0], [187.042099, 25.0], [189.022995, 13.0], [193.012497, 17.0], [202.742401, 29.0], [271.06189, 524.0], [272.063995, 28.0], [273.081085, 16.0], [273.559387, 10.0], [273.834686, 10.0], [277.042908, 17.0], [288.108398, 16.0], [295.046814, 27.0], [296.062408, 11.0], [307.081207, 276.0], [308.085785, 72.0], [308.136688, 13.0], [397.089111, 25.0], [417.097504, 18.0], [459.110687, 18.0], [576.110229, 12.0], [578.228516, 23.0], [579.149475, 999.0], [580.158386, 210.0], [581.15448, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1-Methyl-1H-pyrazol-4-yl)-1H-benzimidazole (delta mass: 716.3673 Da; putative annotation: N/A; putative formula: C41H52N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "913.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_BG4_01_3282:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336666", "EXTRACTSCAN": "15127", "SCANS": "15127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-bf535a1e1d6231945dfd"}, "peaks": [[121.0653, 44.0], [125.027298, 11.0], [135.073593, 13.0], [137.061203, 23.0], [138.070206, 13.0], [139.040695, 338.0], [140.046402, 12.0], [153.090302, 22.0], [155.068298, 29.0], [158.030701, 28.0], [164.048203, 25.0], [165.055801, 149.0], [166.059998, 10.0], [167.040405, 27.0], [167.067505, 13.0], [169.049393, 35.0], [181.049103, 169.0], [182.059296, 37.0], [196.074005, 15.0], [197.081497, 999.0], [198.087601, 26.0], [285.002991, 11.0], [433.235199, 24.0], [479.231903, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_22:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]docosanamide (delta mass: 32.9956 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.594000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_69.11:scan:3219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336667", "EXTRACTSCAN": "15128", "SCANS": "15128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0016029000-585f91607ef378aaff95"}, "peaks": [[235.207397, 13.0], [237.223099, 59.0], [263.237, 53.0], [321.314087, 89.0], [338.341614, 70.0], [339.329193, 51.0], [363.217407, 13.0], [364.356598, 367.0], [367.363403, 12.0], [378.376007, 17.0], [380.351593, 63.0], [392.388489, 61.0], [572.569702, 62.0], [588.56897, 80.0], [590.580688, 131.0], [602.579773, 13.0], [620.596375, 999.0], [653.615112, 15.0], [653.63623, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 372.1984 Da; putative annotation: N/A; putative formula: C20H28N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3B_neg:scan:3807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336668", "EXTRACTSCAN": "15129", "SCANS": "15129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-0310090000-9010774fd063465045dd"}, "peaks": [[57.800201, 36.0], [59.012798, 20.0], [59.4697, 24.0], [68.994698, 237.0], [109.028297, 31.0], [112.984596, 465.0], [118.039803, 25.0], [119.0494, 69.0], [145.028793, 40.0], [163.039398, 237.0], [171.101196, 35.0], [173.059692, 29.0], [183.101807, 67.0], [185.116501, 24.0], [188.046799, 23.0], [201.054306, 25.0], [203.070694, 23.0], [205.083801, 26.0], [217.162292, 74.0], [238.063004, 21.0], [241.050705, 68.0], [255.066193, 34.0], [277.085205, 21.0], [278.094086, 34.0], [281.079987, 52.0], [293.082489, 20.0], [303.061493, 18.0], [303.283813, 19.0], [311.09201, 26.0], [313.180206, 38.0], [352.983307, 61.0], [355.117798, 23.0], [366.980804, 18.0], [367.118195, 27.0], [372.990601, 51.0], [390.979889, 25.0], [477.189697, 86.0], [478.190491, 31.0], [491.204315, 33.0], [497.218414, 24.0], [502.197693, 172.0], [503.199707, 59.0], [505.185211, 244.0], [506.189606, 91.0], [519.200684, 78.0], [520.207886, 999.0], [520.277771, 19.0], [521.211792, 331.0], [522.213623, 75.0], [535.22998, 801.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 62.0004 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336669", "EXTRACTSCAN": "15130", "SCANS": "15130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8960000000-61c488665e8031a8f3db"}, "peaks": [[57.033901, 54.0], [58.7775, 15.0], [59.013302, 88.0], [65.821899, 16.0], [67.018501, 18.0], [68.103699, 16.0], [69.034203, 28.0], [71.013199, 128.0], [73.028801, 151.0], [81.033997, 46.0], [83.049599, 98.0], [85.028801, 246.0], [87.008102, 184.0], [93.033897, 392.0], [98.938904, 15.0], [99.007896, 20.0], [99.0448, 47.0], [101.023903, 36.0], [109.028603, 54.0], [111.008102, 61.0], [111.037399, 22.0], [111.044403, 292.0], [115.832497, 15.0], [127.039299, 122.0], [129.018707, 39.0], [131.0345, 40.0], [137.023605, 120.0], [143.035095, 26.0], [155.034302, 82.0], [173.0448, 232.0], [173.535095, 78.0], [173.553604, 31.0], [191.037399, 31.0], [191.055496, 405.0], [217.034805, 228.0], [223.309998, 19.0], [233.162704, 16.0], [235.017807, 18.0], [235.045502, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 100.0886 Da; putative annotation: N/A; putative formula: C6H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336670", "EXTRACTSCAN": "15131", "SCANS": "15131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005i-1910000000-84e1f2d908d94148e867"}, "peaks": [[81.033096, 50.0], [93.069504, 14.0], [95.048798, 103.0], [99.080101, 253.0], [107.048897, 13.0], [109.064598, 464.0], [111.0438, 81.0], [122.035896, 65.0], [125.096001, 108.0], [127.075203, 999.0], [135.044296, 13.0], [137.059601, 930.0], [153.054703, 154.0], [163.111893, 10.0], [181.049698, 289.0], [219.138702, 30.0], [234.932098, 11.0], [237.149902, 16.0], [281.139313, 454.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 416.2792 Da; putative annotation: N/A; putative formula: C23H46P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098494_n:scan:1596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336671", "EXTRACTSCAN": "15132", "SCANS": "15132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059t-9630240000-0ca00f35d5a019783c9a"}, "peaks": [[59.012501, 467.0], [61.4697, 75.0], [70.8815, 70.0], [71.012299, 289.0], [72.991302, 121.0], [78.957603, 99.0], [81.381401, 80.0], [83.048798, 199.0], [85.028, 195.0], [87.043701, 136.0], [89.023102, 158.0], [97.027901, 96.0], [97.064201, 84.0], [99.043701, 155.0], [101.023102, 294.0], [109.0653, 90.0], [110.057404, 66.0], [112.9842, 89.0], [113.023399, 109.0], [115.001404, 78.0], [118.1698, 89.0], [119.034103, 81.0], [121.028702, 83.0], [125.095901, 100.0], [165.018402, 95.0], [185.857407, 105.0], [187.098297, 115.0], [195.0625, 134.0], [209.078995, 183.0], [209.154297, 153.0], [271.228088, 493.0], [433.281311, 606.0], [595.33429, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 508.1488 Da; putative annotation: N/A; putative formula: C18H30N4O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336672", "EXTRACTSCAN": "15133", "SCANS": "15133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-7902000000-5e6494e9b6bbddd3a449"}, "peaks": [[54.9967, 176.0], [58.831299, 132.0], [59.012299, 487.0], [71.012398, 261.0], [71.498497, 154.0], [72.9916, 373.0], [79.902802, 171.0], [85.028, 577.0], [89.022797, 209.0], [103.002502, 209.0], [113.022697, 999.0], [126.278702, 171.0], [129.261795, 195.0], [131.033997, 248.0], [174.055298, 286.0], [193.034698, 901.0], [319.650787, 179.0], [350.088409, 552.0], [423.224792, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 206.0429 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:4010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336673", "EXTRACTSCAN": "15134", "SCANS": "15134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-f3d73d74727cbc3bf152"}, "peaks": [[57.033199, 24.0], [59.012402, 10.0], [61.9869, 46.0], [65.001602, 20.0], [67.017502, 18.0], [68.996696, 21.0], [71.012497, 10.0], [81.033302, 13.0], [83.012497, 156.0], [84.0159, 11.0], [87.007202, 24.0], [107.012497, 33.0], [109.028, 60.0], [111.0075, 13.0], [125.023201, 378.0], [126.026703, 24.0], [146.965302, 16.0], [149.022903, 20.0], [151.002502, 143.0], [153.007904, 18.0], [153.018204, 999.0], [154.021393, 61.0], [154.994904, 15.0], [167.0336, 14.0], [177.018402, 20.0], [178.997299, 41.0], [195.028397, 11.0], [204.955704, 12.0], [315.072388, 59.0], [316.0755, 15.0], [341.051605, 11.0], [359.061493, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 164.7111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000797:scan:2543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336674", "EXTRACTSCAN": "15135", "SCANS": "15135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053u-7394000000-fea46468119735894072"}, "peaks": [[59.012402, 861.0], [61.9869, 15.0], [66.207001, 28.0], [66.208801, 86.0], [71.012398, 21.0], [89.022797, 124.0], [101.023003, 50.0], [113.022797, 32.0], [119.033501, 51.0], [140.011307, 13.0], [143.033203, 18.0], [161.044907, 14.0], [177.0914, 138.0], [179.055496, 192.0], [196.037094, 16.0], [221.084, 13.0], [221.118301, 11.0], [242.175797, 11.0], [255.233795, 55.0], [267.232391, 38.0], [277.218201, 78.0], [279.231995, 81.0], [280.237305, 18.0], [281.247986, 999.0], [283.262909, 15.0], [284.269501, 14.0], [303.234589, 16.0], [309.278595, 19.0], [341.108093, 515.0], [342.111389, 67.0], [363.091095, 57.0], [423.114014, 12.0], [445.369293, 76.0], [505.498291, 16.0], [506.291199, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 180.0649 Da; putative annotation: N/A; putative formula: C7H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d-14:scan:109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336675", "EXTRACTSCAN": "15136", "SCANS": "15136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i7u-4901000000-3e4ca151c08b910ff3c1"}, "peaks": [[59.012501, 461.0], [71.012604, 518.0], [72.991898, 70.0], [73.028198, 158.0], [75.0075, 126.0], [78.957802, 138.0], [80.963997, 75.0], [83.012398, 56.0], [85.028099, 230.0], [87.007401, 291.0], [89.023201, 592.0], [92.926598, 45.0], [97.028297, 58.0], [99.007599, 68.0], [99.0438, 55.0], [100.039597, 55.0], [101.0233, 533.0], [102.955704, 129.0], [104.952599, 99.0], [105.017899, 49.0], [111.018898, 50.0], [113.023201, 517.0], [114.054802, 96.0], [118.049797, 234.0], [119.033897, 150.0], [125.023697, 95.0], [128.034393, 44.0], [129.0186, 49.0], [130.982605, 48.0], [131.034302, 104.0], [131.081604, 118.0], [132.029495, 61.0], [143.034103, 124.0], [146.0448, 84.0], [147.067093, 44.0], [158.977493, 108.0], [161.0448, 298.0], [167.020798, 82.0], [168.0271, 999.0], [173.045395, 74.0], [179.056107, 299.0], [184.001297, 671.0], [189.003006, 79.0], [191.056107, 91.0], [206.994507, 53.0], [221.066406, 62.0], [257.935486, 91.0], [273.037109, 54.0], [323.100403, 67.0], [341.109009, 970.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 241.0374 Da; putative annotation: N/A; putative formula: C13H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:3375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336676", "EXTRACTSCAN": "15137", "SCANS": "15137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-9610000000-48ee368fdfb0092fa79b"}, "peaks": [[34.9683, 537.0], [44.992599, 71.0], [46.929401, 61.0], [55.020401, 61.0], [59.0131, 71.0], [60.020302, 61.0], [61.983898, 999.0], [62.547298, 61.0], [71.014099, 143.0], [72.991203, 61.0], [80.917, 61.0], [85.025902, 61.0], [85.996696, 61.0], [89.021698, 357.0], [90.685501, 61.0], [95.013298, 61.0], [99.0149, 61.0], [101.0233, 143.0], [113.0233, 214.0], [117.063004, 61.0], [119.034203, 143.0], [126.018303, 61.0], [129.009705, 71.0], [131.031998, 285.0], [139.033295, 61.0], [143.033798, 71.0], [149.045593, 71.0], [161.042603, 285.0], [178.507996, 61.0], [179.056702, 285.0], [181.992996, 61.0], [183.025803, 61.0], [191.026398, 61.0], [201.015305, 61.0], [207.047394, 61.0], [217.002396, 61.0], [221.053894, 71.0], [282.213715, 61.0], [291.069489, 143.0], [293.190491, 61.0], [345.079407, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Orcinol .beta.-D-glucoside (delta mass: 286.1162 Da; putative annotation: N/A; putative formula: C12H18N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_RC11_01_8485:scan:212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336677", "EXTRACTSCAN": "15138", "SCANS": "15138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-445a8b6f7e4120fba080"}, "peaks": [[81.033798, 43.0], [113.020203, 26.0], [114.4076, 26.0], [123.046402, 999.0], [143.037094, 23.0], [161.043304, 376.0], [165.052307, 43.0], [285.096588, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 88.016 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_082:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336678", "EXTRACTSCAN": "15139", "SCANS": "15139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9100000000-d48b885b81a9c8bc50fe"}, "peaks": [[55.018002, 300.0], [57.033798, 377.0], [59.012699, 846.0], [60.946602, 214.0], [69.033897, 316.0], [71.012497, 306.0], [71.5811, 240.0], [73.028999, 378.0], [75.0084, 288.0], [81.033798, 215.0], [85.028099, 355.0], [87.007301, 999.0], [87.0177, 258.0], [95.012604, 264.0], [113.021004, 307.0], [114.025803, 701.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 828.4882 Da; putative annotation: N/A; putative formula: C57H60N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.534000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336679", "EXTRACTSCAN": "15140", "SCANS": "15140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-8900000000-5a0b5b76fd8717f1f5af"}, "peaks": [[69.0336, 40.0], [71.008301, 33.0], [71.012802, 802.0], [72.991898, 32.0], [73.028503, 93.0], [79.644699, 18.0], [81.534897, 17.0], [83.012901, 101.0], [85.023804, 20.0], [85.028503, 206.0], [87.007599, 37.0], [89.023399, 999.0], [89.029602, 40.0], [95.012604, 67.0], [96.958504, 26.0], [97.028099, 53.0], [99.007401, 29.0], [101.0233, 541.0], [113.023399, 547.0], [119.033699, 93.0], [123.430702, 20.0], [124.015701, 180.0], [125.023598, 178.0], [131.033997, 118.0], [142.026001, 22.0], [143.034302, 73.0], [149.044907, 85.0], [161.044907, 668.0], [179.055695, 105.0], [209.084595, 62.0], [235.560898, 18.0], [287.077209, 29.0], [303.152588, 56.0], [327.115906, 20.0], [392.635315, 20.0], [523.043274, 21.0], [527.599304, 18.0], [553.388428, 47.0], [739.468079, 27.0], [901.517212, 103.0], [943.530701, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3',4,6-Tetrahydroxybenzophenone (delta mass: 146.0368 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run306:scan:2375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336680", "EXTRACTSCAN": "15141", "SCANS": "15141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0591000000-ffb0d65f164f9be16869"}, "peaks": [[65.003197, 34.0], [83.013802, 33.0], [93.034599, 27.0], [107.013901, 90.0], [109.029701, 12.0], [117.034599, 41.0], [125.024498, 44.0], [135.045197, 53.0], [137.024597, 24.0], [141.034607, 17.0], [143.0504, 18.0], [145.0298, 14.0], [145.066193, 13.0], [147.045395, 10.0], [147.905899, 22.0], [147.914902, 24.0], [147.924896, 25.0], [147.934601, 17.0], [151.003693, 341.0], [157.066299, 10.0], [158.037292, 25.0], [159.045197, 110.0], [161.024506, 185.0], [169.014603, 14.0], [173.060699, 39.0], [173.499893, 14.0], [176.983505, 12.0], [177.055695, 30.0], [197.061096, 10.0], [201.055801, 256.0], [202.078796, 383.0], [202.095901, 83.0], [202.100601, 53.0], [202.107605, 26.0], [241.051407, 11.0], [245.045502, 999.0], [245.059296, 12.0], [268.037506, 31.0], [269.045288, 22.0], [271.024811, 19.0], [303.103088, 18.0], [391.082397, 125.0], [391.118195, 40.0], [391.179504, 18.0], [391.211212, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 568.2406 Da; putative annotation: N/A; putative formula: C27H28N12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098488_n:scan:1597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336681", "EXTRACTSCAN": "15142", "SCANS": "15142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-5fb4bb2bfe7715b463d4"}, "peaks": [[52.137001, 12.0], [52.2887, 11.0], [55.082901, 12.0], [62.664902, 11.0], [63.516201, 11.0], [70.480202, 11.0], [73.650597, 11.0], [86.264099, 12.0], [96.533501, 14.0], [98.484802, 15.0], [134.036102, 190.0], [149.059601, 187.0], [162.031296, 17.0], [165.054504, 20.0], [175.038895, 45.0], [178.026199, 196.0], [180.951904, 15.0], [193.049805, 999.0], [194.052597, 23.0], [195.065598, 17.0], [199.645294, 16.0], [240.263397, 14.0], [296.817596, 16.0], [344.127594, 24.0], [359.150299, 45.0], [371.150604, 21.0], [466.718811, 14.0], [590.1297, 16.0], [740.278687, 14.0], [761.278809, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 80.0624 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A7_571:scan:1115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336682", "EXTRACTSCAN": "15143", "SCANS": "15143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05aj-9840000000-a4f8aa52d46995e4b465"}, "peaks": [[53.800701, 33.0], [58.005299, 66.0], [58.819302, 41.0], [59.0131, 687.0], [69.033997, 80.0], [71.0131, 152.0], [85.028999, 99.0], [89.023903, 138.0], [97.065399, 607.0], [109.066101, 160.0], [110.687302, 47.0], [123.081596, 159.0], [125.060898, 52.0], [127.076202, 167.0], [129.186005, 45.0], [133.065903, 107.0], [135.081696, 108.0], [141.0923, 220.0], [149.128693, 52.0], [151.076508, 77.0], [153.092407, 164.0], [169.124298, 84.0], [171.102707, 236.0], [195.103104, 70.0], [231.123795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 174.3861 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1035.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:EO3-2-2:scan:3571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336683", "EXTRACTSCAN": "15144", "SCANS": "15144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0291000080-378d557900c6d6f349ae"}, "peaks": [[150.886398, 40.0], [152.883896, 117.0], [171.811005, 45.0], [188.068893, 43.0], [192.471802, 39.0], [203.3638, 43.0], [208.845306, 66.0], [209.687897, 39.0], [219.720596, 42.0], [230.671402, 38.0], [241.012405, 85.0], [246.875397, 38.0], [246.883698, 40.0], [251.143204, 47.0], [252.011795, 39.0], [256.731812, 41.0], [257.346802, 38.0], [261.604889, 37.0], [262.906586, 43.0], [268.8013, 86.0], [281.247894, 242.0], [282.252014, 55.0], [283.264008, 47.0], [295.512695, 42.0], [303.44751, 79.0], [344.288605, 41.0], [346.372711, 40.0], [383.049805, 46.0], [417.23999, 70.0], [542.293091, 41.0], [579.294617, 81.0], [645.60791, 44.0], [697.143799, 44.0], [714.99823, 46.0], [769.349915, 43.0], [861.551514, 999.0], [861.598816, 77.0], [1018.705994, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 150.0322 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336684", "EXTRACTSCAN": "15145", "SCANS": "15145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9600000000-930530ff0f57e95d3d96"}, "peaks": [[51.2509, 41.0], [51.741901, 39.0], [51.9856, 39.0], [56.795601, 39.0], [57.0336, 97.0], [59.012901, 450.0], [61.987598, 369.0], [65.002296, 117.0], [67.018303, 67.0], [68.994904, 276.0], [71.013199, 999.0], [72.992401, 445.0], [75.008003, 67.0], [78.958504, 71.0], [79.956703, 308.0], [80.964996, 48.0], [85.028999, 427.0], [87.0084, 100.0], [91.018501, 302.0], [92.081596, 101.0], [92.0867, 61.0], [95.013901, 78.0], [96.959801, 387.0], [98.024803, 61.0], [99.008598, 112.0], [102.055801, 123.0], [108.021301, 79.0], [109.029503, 314.0], [110.012199, 58.0], [112.985703, 65.0], [113.024597, 864.0], [114.951698, 94.0], [115.003799, 92.0], [123.045197, 551.0], [125.035004, 56.0], [128.0354, 292.0], [132.045105, 68.0], [133.014496, 114.0], [148.038101, 48.0], [150.189194, 47.0], [167.034805, 351.0], [176.837204, 51.0], [182.5224, 53.0], [185.465302, 45.0], [194.082703, 107.0], [212.002106, 54.0], [274.037109, 65.0], [321.557312, 54.0], [337.122498, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 57.9599 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:1006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336685", "EXTRACTSCAN": "15146", "SCANS": "15146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-9400000000-43ceed1edac643766321"}, "peaks": [[57.0345, 45.0], [59.0135, 909.0], [64.154297, 39.0], [71.013702, 64.0], [73.029198, 999.0], [75.008499, 93.0], [83.013702, 79.0], [85.029198, 172.0], [87.0084, 43.0], [89.0243, 66.0], [101.0243, 116.0], [125.873001, 118.0], [126.873299, 160.0], [131.034805, 150.0], [149.045395, 512.0], [161.045395, 167.0], [161.842102, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 188.0327 Da; putative annotation: N/A; putative formula: C7H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336686", "EXTRACTSCAN": "15147", "SCANS": "15147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q39-9600000000-875e14b008efb646b27c"}, "peaks": [[55.018101, 91.0], [55.483101, 36.0], [57.0336, 146.0], [59.012798, 771.0], [66.490196, 36.0], [69.033302, 117.0], [71.012703, 351.0], [72.992203, 89.0], [73.028297, 272.0], [75.007698, 121.0], [81.033203, 128.0], [83.012604, 671.0], [83.049004, 142.0], [84.742302, 41.0], [85.028198, 488.0], [87.0075, 669.0], [89.022903, 108.0], [95.012398, 87.0], [97.027802, 127.0], [99.008003, 64.0], [99.0439, 116.0], [101.022903, 194.0], [103.002296, 999.0], [109.027901, 121.0], [111.0439, 59.0], [113.022598, 295.0], [115.0019, 48.0], [115.039101, 100.0], [117.002998, 50.0], [117.017799, 629.0], [125.022598, 96.0], [127.038597, 259.0], [129.018005, 154.0], [143.033295, 195.0], [155.0345, 56.0], [186.532196, 38.0], [205.034302, 422.0], [207.048401, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aR,9R,14bS)-14b-formyl-9-hydroxy-4,4,6a,6b,8a,11,11-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (delta mass: 70.0022 Da; putative annotation: N/A; putative formula: C2H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:4297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336687", "EXTRACTSCAN": "15148", "SCANS": "15148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9300000000-c066beb761e8f49fcf0b"}, "peaks": [[71.014, 999.0], [72.993202, 154.0], [73.0299, 157.0], [75.009003, 466.0], [85.0299, 821.0], [87.009201, 455.0], [89.025101, 143.0], [95.014603, 119.0], [99.009697, 602.0], [101.025299, 223.0], [113.025902, 686.0], [116.510002, 89.0], [122.126297, 96.0], [131.0354, 207.0], [134.765396, 93.0], [143.034393, 212.0], [183.167297, 83.0], [205.070404, 135.0], [304.058289, 89.0], [395.966614, 124.0], [482.575287, 107.0], [491.304901, 114.0], [664.095215, 98.0], [683.093506, 100.0], [728.3396, 94.0], [787.560181, 97.0], [906.233826, 99.0], [911.502014, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 126.1045 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0113_1:scan:494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336688", "EXTRACTSCAN": "15149", "SCANS": "15149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1940000000-56e374c29215f1324474"}, "peaks": [[57.033298, 15.0], [65.002098, 80.0], [81.033401, 13.0], [83.012703, 69.0], [123.043999, 41.0], [124.998001, 10.0], [125.0233, 999.0], [126.026604, 22.0], [141.127396, 18.0], [165.127594, 65.0], [207.138596, 175.0], [208.142105, 10.0], [209.117798, 13.0], [251.093903, 13.0], [251.128799, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Mercaptomethylbenzimidazole (delta mass: 182.0668 Da; putative annotation: N/A; putative formula: C4H6N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:1724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336689", "EXTRACTSCAN": "15150", "SCANS": "15150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-e37fc05d81d1c2b7e475"}, "peaks": [[93.0355, 14.0], [107.049103, 27.0], [119.0495, 92.0], [121.030296, 20.0], [127.868401, 16.0], [135.046097, 37.0], [145.033401, 14.0], [161.028503, 61.0], [162.033798, 52.0], [162.514206, 18.0], [162.845993, 24.0], [163.041107, 999.0], [166.0298, 12.0], [181.052795, 74.0], [211.098297, 13.0], [229.022903, 17.0], [257.110901, 17.0], [257.133087, 15.0], [277.118195, 42.0], [299.097687, 14.0], [345.101288, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 410.355 Da; putative annotation: N/A; putative formula: C29H46O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:21181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336690", "EXTRACTSCAN": "15151", "SCANS": "15151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2502090000-4a38cb1a6daaecf4f810"}, "peaks": [[59.015701, 32.0], [59.0238, 49.0], [59.0271, 81.0], [71.016296, 107.0], [89.025902, 641.0], [101.030502, 106.0], [113.024597, 168.0], [119.035202, 345.0], [143.040604, 215.0], [149.038193, 77.0], [149.047607, 155.0], [161.045197, 653.0], [171.106506, 28.0], [179.055603, 395.0], [247.142395, 66.0], [279.243408, 176.0], [311.227814, 335.0], [322.276001, 114.0], [322.293701, 38.0], [325.204102, 152.0], [325.239685, 190.0], [327.222107, 76.0], [457.145386, 90.0], [560.521912, 100.0], [589.203125, 563.0], [589.364075, 666.0], [589.402527, 640.0], [589.43573, 586.0], [589.466003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 238.1926 Da; putative annotation: N/A; putative formula: C15H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:12478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336691", "EXTRACTSCAN": "15152", "SCANS": "15152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx0-2900000000-825654e6a4d06cdd9928"}, "peaks": [[59.0158, 80.0], [59.0229, 106.0], [85.027901, 96.0], [89.024002, 309.0], [89.030098, 65.0], [99.020401, 69.0], [101.024498, 539.0], [113.0177, 147.0], [119.033501, 75.0], [163.062195, 464.0], [179.058502, 185.0], [181.070099, 999.0], [215.133606, 203.0], [335.226105, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 305.0893 Da; putative annotation: N/A; putative formula: C9H16N5O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336692", "EXTRACTSCAN": "15153", "SCANS": "15153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3900000000-a3666e741826b742b633"}, "peaks": [[50.3992, 16.0], [52.037201, 13.0], [52.696301, 13.0], [53.4977, 15.0], [55.352402, 16.0], [59.012501, 172.0], [59.568699, 14.0], [61.9869, 28.0], [65.365898, 19.0], [66.425301, 14.0], [68.252602, 14.0], [71.012398, 262.0], [72.991501, 18.0], [73.028, 88.0], [83.012199, 65.0], [85.028099, 119.0], [87.007103, 28.0], [89.023102, 100.0], [91.327499, 16.0], [91.798897, 56.0], [92.081703, 19.0], [99.007401, 55.0], [101.023003, 347.0], [113.023003, 162.0], [116.049202, 706.0], [116.057503, 29.0], [119.033699, 34.0], [121.866997, 17.0], [125.023499, 29.0], [135.043503, 27.0], [147.215302, 18.0], [159.029404, 18.0], [160.025497, 29.0], [160.039307, 999.0], [161.023499, 21.0], [161.044098, 71.0], [165.017899, 68.0], [166.0215, 53.0], [167.022995, 28.0], [173.078003, 17.0], [181.639099, 17.0], [193.070496, 223.0], [202.050598, 23.0], [304.084015, 35.0], [338.730286, 21.0], [355.122711, 53.0], [498.161591, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 30.01 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:2905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336693", "EXTRACTSCAN": "15154", "SCANS": "15154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9430000000-f2014e86dc623f21dd87"}, "peaks": [[55.523998, 141.0], [59.012798, 631.0], [61.987301, 248.0], [71.012901, 293.0], [73.028503, 242.0], [75.007896, 277.0], [85.028503, 999.0], [87.007698, 269.0], [89.023399, 722.0], [91.767197, 143.0], [92.798698, 192.0], [96.959099, 386.0], [111.9645, 156.0], [118.9412, 597.0], [119.034103, 166.0], [121.031998, 248.0], [158.160507, 199.0], [161.045105, 209.0], [182.7659, 143.0], [190.117096, 150.0], [191.019104, 253.0], [209.011398, 234.0], [209.029907, 513.0], [209.065903, 847.0], [209.102203, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 230.1316 Da; putative annotation: N/A; putative formula: C15H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:5389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336694", "EXTRACTSCAN": "15155", "SCANS": "15155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7820900000-c5f056d53f5cd239a4f8"}, "peaks": [[56.789799, 17.0], [59.0867, 17.0], [59.2318, 18.0], [60.840401, 25.0], [64.868202, 16.0], [65.753304, 16.0], [67.118301, 17.0], [71.013802, 76.0], [71.015701, 17.0], [72.910301, 17.0], [72.993401, 125.0], [73.029503, 45.0], [75.008797, 79.0], [81.240601, 19.0], [84.0457, 30.0], [85.0299, 200.0], [87.008904, 35.0], [89.024597, 43.0], [95.014, 58.0], [96.960403, 44.0], [99.008904, 22.0], [101.024498, 56.0], [103.003899, 69.0], [110.495102, 18.0], [112.043297, 18.0], [113.025101, 375.0], [113.286598, 21.0], [117.019798, 18.0], [129.020004, 23.0], [131.035507, 69.0], [133.014999, 21.0], [139.758698, 19.0], [157.015305, 36.0], [170.926895, 17.0], [175.025497, 43.0], [185.996201, 17.0], [193.036697, 315.0], [203.145004, 63.0], [203.312805, 18.0], [227.257401, 17.0], [247.136002, 192.0], [287.849609, 21.0], [334.653503, 18.0], [361.169098, 29.0], [404.307709, 21.0], [405.15741, 27.0], [423.167999, 999.0], [423.242401, 45.0], [423.2883, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 242.0191 Da; putative annotation: N/A; putative formula: C6H11O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336695", "EXTRACTSCAN": "15156", "SCANS": "15156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8709100000-f40478d247c2f053e460"}, "peaks": [[71.012299, 178.0], [72.6763, 70.0], [77.2369, 56.0], [78.043701, 54.0], [86.1782, 56.0], [89.023102, 399.0], [99.043701, 180.0], [101.022903, 183.0], [113.023102, 121.0], [119.033501, 127.0], [129.667297, 58.0], [153.990204, 59.0], [177.473404, 61.0], [179.054901, 128.0], [183.344604, 64.0], [231.186401, 73.0], [341.109589, 999.0], [485.151886, 179.0], [537.534424, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 124.0528 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep1:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336696", "EXTRACTSCAN": "15157", "SCANS": "15157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057s-7930000000-6d86d98bedb91f456dbb"}, "peaks": [[54.437801, 63.0], [54.724899, 56.0], [59.013901, 964.0], [64.342903, 96.0], [69.034599, 199.0], [71.014, 266.0], [71.050102, 77.0], [72.9935, 78.0], [85.029701, 297.0], [87.008797, 124.0], [89.024399, 220.0], [95.050697, 66.0], [99.045197, 226.0], [99.926201, 67.0], [101.0242, 132.0], [115.920601, 111.0], [116.071602, 80.0], [116.9282, 73.0], [123.0448, 113.0], [128.035507, 999.0], [130.087296, 947.0], [142.185898, 66.0], [145.050507, 302.0], [156.030594, 183.0], [163.357498, 66.0], [165.055801, 64.0], [181.087296, 69.0], [183.113495, 92.0], [189.852005, 97.0], [199.123901, 110.0], [209.093597, 90.0], [218.868301, 321.0], [223.110596, 76.0], [227.104507, 103.0], [269.115509, 75.0], [287.117798, 441.0], [287.151489, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-GLUCOSE (delta mass: 15.9439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_C18neg:scan:422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336697", "EXTRACTSCAN": "15158", "SCANS": "15158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9600000000-dd23359a77940b4fd5da"}, "peaks": [[57.033298, 145.0], [58.004501, 14.0], [59.008099, 15.0], [59.012501, 991.0], [59.015202, 18.0], [59.016899, 14.0], [60.0158, 22.0], [69.033203, 29.0], [71.0084, 22.0], [71.012398, 416.0], [72.991699, 114.0], [73.028099, 94.0], [75.007401, 536.0], [78.957497, 19.0], [81.033203, 127.0], [83.012497, 170.0], [85.028099, 869.0], [86.031502, 51.0], [87.007401, 90.0], [87.0438, 34.0], [89.023003, 639.0], [89.028603, 25.0], [90.026497, 29.0], [92.926697, 44.0], [94.923401, 18.0], [96.958801, 23.0], [96.968399, 21.0], [97.028099, 121.0], [99.0075, 84.0], [99.043701, 29.0], [101.023201, 134.0], [103.038696, 14.0], [113.023201, 33.0], [124.006104, 44.0], [129.018005, 170.0], [131.033798, 448.0], [132.036804, 37.0], [135.028702, 208.0], [141.018005, 17.0], [159.028793, 35.0], [161.044601, 687.0], [162.048492, 39.0], [177.039597, 43.0], [179.055405, 999.0], [180.059006, 72.0], [181.058105, 13.0], [181.072098, 16.0], [191.055496, 83.0], [195.023407, 17.0], [195.050598, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 182.0193 Da; putative annotation: N/A; putative formula: C12H6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_41RM_BESC-360-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run921:scan:2029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336698", "EXTRACTSCAN": "15159", "SCANS": "15159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0920250000-5d34fd22229522f5e411"}, "peaks": [[81.034599, 13.0], [83.050201, 80.0], [93.034599, 40.0], [101.024399, 34.0], [109.029602, 125.0], [111.045197, 387.0], [112.985802, 17.0], [113.024597, 48.0], [121.029602, 114.0], [123.045197, 480.0], [127.040199, 20.0], [137.024506, 252.0], [143.034897, 13.0], [153.019302, 40.0], [155.035004, 328.0], [161.045593, 101.0], [173.045593, 14.0], [173.502502, 27.0], [187.076294, 10.0], [202.078796, 161.0], [213.055801, 46.0], [231.066406, 28.0], [243.066406, 48.0], [244.069595, 28.0], [245.072006, 20.0], [267.087585, 12.0], [285.098114, 96.0], [293.066895, 16.0], [299.077301, 67.0], [317.088013, 53.0], [405.119293, 150.0], [423.129913, 301.0], [449.109009, 56.0], [455.11969, 38.0], [517.171692, 157.0], [539.167603, 27.0], [543.151123, 151.0], [561.160583, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 160.0738 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336699", "EXTRACTSCAN": "15160", "SCANS": "15160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9801000000-9f0e009f553b9df60753"}, "peaks": [[57.0336, 244.0], [59.012901, 915.0], [68.998001, 63.0], [69.033699, 90.0], [71.012802, 427.0], [72.992203, 333.0], [73.028702, 334.0], [75.007896, 334.0], [83.013, 237.0], [83.049896, 61.0], [85.028603, 989.0], [87.007797, 603.0], [87.043701, 64.0], [89.023499, 234.0], [93.033798, 91.0], [95.012901, 114.0], [95.049797, 77.0], [97.028801, 82.0], [99.008102, 141.0], [99.044098, 179.0], [101.023399, 688.0], [103.038597, 67.0], [109.028702, 172.0], [111.008003, 224.0], [111.044197, 220.0], [112.015701, 61.0], [113.023499, 379.0], [115.039497, 63.0], [121.028397, 375.0], [123.043999, 82.0], [127.039597, 244.0], [129.018402, 793.0], [131.033707, 71.0], [137.023895, 190.0], [139.039001, 126.0], [143.034302, 99.0], [145.013702, 78.0], [145.0504, 121.0], [151.039597, 96.0], [153.055603, 70.0], [160.841995, 124.0], [177.076202, 999.0], [177.0923, 93.0], [217.098297, 75.0], [225.625793, 130.0], [247.135803, 62.0], [305.123596, 79.0], [315.315613, 63.0], [323.094513, 688.0], [323.139008, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 158.0226 Da; putative annotation: D-(-)-Isoascorbic acid; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B5:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336700", "EXTRACTSCAN": "15161", "SCANS": "15161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9812000000-662314d7d9cc2e5dd2aa"}, "peaks": [[57.034901, 62.0], [59.014099, 193.0], [69.035103, 35.0], [71.014, 110.0], [72.993401, 252.0], [73.0298, 278.0], [75.008904, 43.0], [83.014297, 22.0], [85.0298, 357.0], [87.009003, 999.0], [87.0159, 24.0], [89.024696, 58.0], [95.014297, 32.0], [99.009201, 54.0], [101.024902, 127.0], [103.004204, 58.0], [103.040703, 65.0], [111.009598, 22.0], [112.041496, 33.0], [113.024902, 397.0], [113.035004, 25.0], [115.004097, 202.0], [115.040802, 21.0], [123.046501, 25.0], [124.041397, 32.0], [125.873398, 86.0], [129.019897, 63.0], [131.035599, 209.0], [133.014893, 32.0], [138.056305, 27.0], [157.014999, 195.0], [160.843399, 24.0], [164.071899, 23.0], [175.025497, 427.0], [193.035995, 212.0], [202.088303, 43.0], [219.115707, 24.0], [245.097305, 34.0], [245.130798, 45.0], [246.114807, 23.0], [263.105408, 37.0], [263.1409, 54.0], [289.08551, 45.0], [289.122314, 67.0], [307.093109, 52.0], [307.131805, 140.0], [315.116608, 24.0], [333.112396, 56.0], [351.076813, 62.0], [351.124603, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 176.0472 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336701", "EXTRACTSCAN": "15162", "SCANS": "15162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-75680f499a38223882ce"}, "peaks": [[59.0135, 24.0], [71.013603, 23.0], [72.992897, 12.0], [75.008499, 13.0], [85.029198, 44.0], [89.024101, 10.0], [92.063499, 12.0], [95.013603, 17.0], [97.029297, 12.0], [99.008499, 14.0], [103.003601, 42.0], [113.0243, 151.0], [117.019203, 13.0], [149.060898, 15.0], [173.045303, 18.0], [175.025696, 44.0], [192.996399, 390.0], [193.013306, 17.0], [193.037506, 22.0], [193.050507, 999.0], [193.087204, 17.0], [289.069092, 17.0], [369.030304, 31.0], [369.082214, 108.0], [369.118988, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dimethoxybenzoic acid (delta mass: 25.9783 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336702", "EXTRACTSCAN": "15163", "SCANS": "15163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdr-1920000000-78d555fe131ffb6c3e0b"}, "peaks": [[59.012299, 11.0], [60.614101, 10.0], [65.0382, 89.0], [68.996696, 15.0], [74.156799, 10.0], [74.220802, 10.0], [77.038101, 20.0], [79.053902, 42.0], [79.955704, 24.0], [81.033203, 15.0], [89.038399, 26.0], [91.017502, 26.0], [91.054001, 34.0], [93.033302, 48.0], [95.049103, 14.0], [105.033203, 16.0], [107.048897, 72.0], [108.019897, 18.0], [109.028, 24.0], [117.032997, 62.0], [119.012497, 16.0], [119.048698, 637.0], [121.027702, 46.0], [121.0644, 13.0], [123.043701, 36.0], [133.027695, 43.0], [135.043701, 586.0], [136.014801, 28.0], [137.022903, 22.0], [137.059601, 15.0], [145.028397, 60.0], [148.015198, 45.0], [149.022995, 38.0], [150.031006, 15.0], [151.038895, 52.0], [161.022995, 35.0], [163.002106, 28.0], [163.038696, 821.0], [163.053207, 20.0], [163.075104, 52.0], [164.010101, 39.0], [177.018005, 129.0], [178.998001, 20.0], [179.0336, 127.0], [189.018204, 16.0], [189.054199, 17.0], [192.005295, 190.0], [192.042007, 123.0], [207.0289, 999.0], [207.065796, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HISTAMINE (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC5-0803-NEG:scan:336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336703", "EXTRACTSCAN": "15164", "SCANS": "15164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-1910000000-ccb678cb752b63d0794b"}, "peaks": [[41.998901, 49.0], [67.031303, 70.0], [80.039703, 51.0], [81.0467, 103.0], [84.045799, 105.0], [101.068398, 29.0], [108.054604, 89.0], [110.0718, 992.0], [136.053207, 44.0], [137.035797, 212.0], [141.066498, 45.0], [154.061493, 999.0], [177.112106, 76.0], [195.127808, 53.0], [239.115494, 369.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 340.1886 Da; putative annotation: N/A; putative formula: C18H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C9:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336704", "EXTRACTSCAN": "15165", "SCANS": "15165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fg9-9700100000-492a7f58f30e0facf195"}, "peaks": [[57.0341, 61.0], [58.005402, 53.0], [59.013199, 620.0], [59.015999, 32.0], [69.034103, 39.0], [71.013298, 665.0], [71.017197, 34.0], [72.992798, 101.0], [73.029099, 53.0], [83.013702, 49.0], [83.050003, 78.0], [85.007698, 135.0], [85.029099, 174.0], [87.008698, 39.0], [87.044998, 45.0], [89.024101, 999.0], [95.014099, 64.0], [99.0093, 35.0], [99.045601, 64.0], [101.0243, 679.0], [101.030602, 40.0], [109.029099, 31.0], [113.024498, 394.0], [113.031601, 31.0], [113.061096, 35.0], [115.040604, 27.0], [119.035103, 355.0], [121.066498, 28.0], [123.046097, 34.0], [125.024597, 51.0], [125.061501, 49.0], [125.097397, 112.0], [127.040604, 36.0], [127.113098, 45.0], [131.035095, 44.0], [137.0979, 63.0], [151.039993, 29.0], [169.052307, 28.0], [171.102707, 461.0], [171.115906, 30.0], [179.057999, 30.0], [181.051804, 96.0], [187.097, 110.0], [205.123306, 30.0], [241.1091, 34.0], [245.083206, 33.0], [261.627502, 27.0], [289.072906, 85.0], [408.812195, 27.0], [429.210999, 669.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_H11:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336705", "EXTRACTSCAN": "15166", "SCANS": "15166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kou-2952000000-ae5043cdaf01c533a52b"}, "peaks": [[50.678001, 136.0], [54.649799, 155.0], [59.013199, 369.0], [75.008499, 202.0], [80.317101, 143.0], [81.0317, 140.0], [99.045303, 214.0], [111.0812, 207.0], [121.029297, 377.0], [125.097603, 373.0], [138.032394, 194.0], [143.071106, 229.0], [144.629593, 168.0], [145.142502, 198.0], [151.040298, 186.0], [153.056396, 177.0], [160.052597, 259.0], [171.1035, 263.0], [175.076401, 207.0], [177.056, 524.0], [178.063599, 199.0], [187.098495, 427.0], [188.048096, 184.0], [191.070999, 345.0], [192.079605, 418.0], [199.098404, 169.0], [199.134094, 259.0], [203.071396, 940.0], [206.059097, 322.0], [207.066605, 483.0], [221.082397, 999.0], [224.069504, 245.0], [239.609604, 154.0], [273.363586, 182.0], [327.089111, 276.0], [339.086609, 243.0], [343.118988, 261.0], [357.134308, 262.0], [369.134613, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of biotin (delta mass: 17.9591 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080933:global_negative_AR02338_3:scan:5604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336706", "EXTRACTSCAN": "15167", "SCANS": "15167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-e584ce92233bc1e5c6a5"}, "peaks": [[129.084702, 67.0], [130.048996, 270.0], [131.062698, 136.0], [215.075806, 36.0], [217.047104, 238.0], [218.031998, 230.0], [219.122406, 18.0], [242.096207, 40.0], [243.0793, 999.0], [244.049194, 344.0], [244.675598, 13.0], [261.10141, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 475.9545 Da; putative annotation: N/A; putative formula: C9H11N4O13P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336707", "EXTRACTSCAN": "15168", "SCANS": "15168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-4910000000-9045ac496175426d2d5e"}, "peaks": [[59.0131, 93.0], [71.013397, 357.0], [73.028801, 68.0], [77.039597, 15.0], [83.012901, 24.0], [85.0289, 113.0], [87.008202, 35.0], [89.0242, 999.0], [90.027, 20.0], [93.033798, 17.0], [97.028603, 32.0], [99.008698, 25.0], [101.0242, 422.0], [103.003502, 18.0], [111.008003, 15.0], [113.023804, 171.0], [119.034203, 88.0], [121.029297, 312.0], [122.032997, 21.0], [125.023804, 106.0], [131.034897, 219.0], [135.044205, 57.0], [137.023804, 15.0], [138.0681, 40.0], [143.034195, 20.0], [149.045593, 371.0], [152.084, 280.0], [153.091904, 775.0], [154.0952, 47.0], [157.050201, 15.0], [159.030899, 14.0], [161.022705, 14.0], [161.045303, 77.0], [163.039505, 27.0], [173.0457, 68.0], [173.058502, 22.0], [175.039505, 18.0], [179.035004, 18.0], [183.102203, 27.0], [191.055893, 169.0], [193.050705, 19.0], [205.123306, 352.0], [206.126602, 29.0], [223.132904, 38.0], [235.061798, 29.0], [289.071503, 15.0], [363.166412, 92.0], [385.187714, 33.0], [517.231689, 125.0], [518.234375, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336708", "EXTRACTSCAN": "15169", "SCANS": "15169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9750000000-35f46aead3df6265f9d7"}, "peaks": [[59.012798, 999.0], [71.013, 224.0], [72.992104, 180.0], [75.007896, 323.0], [85.028503, 248.0], [87.0075, 129.0], [89.023399, 545.0], [89.668198, 101.0], [90.932297, 158.0], [95.357697, 126.0], [96.778702, 140.0], [96.968697, 136.0], [99.007599, 189.0], [101.023697, 207.0], [113.023804, 256.0], [116.034103, 153.0], [117.018501, 161.0], [127.039398, 167.0], [128.0345, 817.0], [129.018707, 411.0], [131.034393, 198.0], [133.027496, 124.0], [147.029007, 229.0], [149.204193, 125.0], [158.960693, 122.0], [222.408401, 120.0], [260.925201, 180.0], [279.041504, 609.0], [279.076385, 840.0], [279.234894, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 410.1254 Da; putative annotation: N/A; putative formula: C17H30O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336709", "EXTRACTSCAN": "15170", "SCANS": "15170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ci-9700000000-4fa1ae968fc757ea8aac"}, "peaks": [[51.918301, 177.0], [57.136002, 199.0], [59.012798, 850.0], [61.330898, 163.0], [62.963001, 175.0], [65.1922, 189.0], [66.174202, 166.0], [71.012703, 724.0], [85.028397, 281.0], [87.847298, 167.0], [89.0233, 999.0], [99.007401, 175.0], [101.0233, 388.0], [113.023499, 427.0], [114.055603, 205.0], [118.340401, 154.0], [128.034393, 812.0], [131.034103, 473.0], [131.069901, 298.0], [133.341095, 182.0], [149.044907, 473.0], [220.645294, 185.0], [271.388, 180.0], [467.139404, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 896.5498 Da; putative annotation: N/A; putative formula: C48H80O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1237.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336710", "EXTRACTSCAN": "15171", "SCANS": "15171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-1910000000-a8ce192ac845f5ea592f"}, "peaks": [[71.014099, 114.0], [73.031197, 45.0], [83.014099, 51.0], [85.030197, 217.0], [87.008904, 44.0], [89.024902, 222.0], [97.031197, 62.0], [99.007698, 71.0], [99.047897, 44.0], [101.024101, 864.0], [111.0103, 69.0], [113.024002, 690.0], [119.035103, 379.0], [125.0243, 431.0], [131.033905, 198.0], [139.039902, 45.0], [143.035294, 260.0], [144.037292, 42.0], [149.046204, 91.0], [159.030106, 78.0], [161.045593, 999.0], [162.048798, 45.0], [179.055695, 869.0], [180.060303, 67.0], [203.057297, 103.0], [221.066498, 629.0], [233.067703, 76.0], [245.065598, 164.0], [263.077698, 381.0], [281.086487, 38.0], [305.090088, 52.0], [323.099915, 290.0], [324.097595, 48.0], [341.108307, 47.0], [383.122711, 233.0], [407.117096, 115.0], [425.128113, 157.0], [426.136414, 45.0], [485.149689, 87.0], [1027.544312, 83.0], [1028.546509, 65.0], [1029.557983, 56.0], [1089.54895, 142.0], [1090.547119, 59.0], [1091.565552, 58.0], [1189.600342, 763.0], [1190.597412, 542.0], [1191.615845, 724.0], [1192.621704, 280.0], [1193.618164, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14716_100939_neg:scan:430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336711", "EXTRACTSCAN": "15172", "SCANS": "15172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-9602000000-a1a658496dcaddeded62"}, "peaks": [[55.542599, 47.0], [59.013199, 335.0], [68.3311, 51.0], [71.013298, 657.0], [73.028999, 198.0], [78.395599, 69.0], [78.398399, 119.0], [78.402702, 91.0], [83.013603, 110.0], [85.029099, 505.0], [87.008797, 155.0], [89.024002, 282.0], [95.013802, 199.0], [97.029297, 91.0], [101.0242, 727.0], [101.030296, 61.0], [113.024399, 999.0], [113.031403, 75.0], [143.034698, 153.0], [161.046097, 117.0], [173.045807, 77.0], [178.582397, 51.0], [201.932602, 55.0], [233.065506, 85.0], [261.935303, 52.0], [296.917389, 58.0], [313.588989, 357.0], [313.626587, 125.0], [313.660309, 104.0], [384.210785, 64.0], [397.136414, 87.0], [487.167206, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 10.9895 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336712", "EXTRACTSCAN": "15173", "SCANS": "15173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1190000000-51de8bda732163efaf47"}, "peaks": [[54.180698, 13.0], [56.967899, 11.0], [63.271198, 14.0], [67.875504, 11.0], [73.029404, 45.0], [83.050201, 24.0], [85.029602, 33.0], [95.481697, 12.0], [113.024597, 12.0], [121.423203, 12.0], [125.061302, 15.0], [139.076294, 13.0], [149.943802, 11.0], [151.076401, 29.0], [152.311096, 14.0], [152.385498, 12.0], [156.546997, 12.0], [159.047699, 10.0], [169.087006, 117.0], [169.122803, 21.0], [202.078796, 999.0], [203.082199, 121.0], [213.077301, 104.0], [213.113098, 27.0], [213.150406, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 208.0587 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:9013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336713", "EXTRACTSCAN": "15174", "SCANS": "15174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05e9-8839300000-6fcba492123ea1885c4f"}, "peaks": [[51.218399, 106.0], [51.482201, 105.0], [61.372101, 121.0], [62.718498, 99.0], [63.338501, 113.0], [71.013298, 200.0], [79.262604, 118.0], [81.545502, 132.0], [83.049698, 628.0], [85.028999, 135.0], [88.263, 119.0], [89.024002, 164.0], [109.029503, 143.0], [117.0961, 120.0], [121.029503, 540.0], [123.008698, 137.0], [145.2742, 122.0], [152.793106, 122.0], [155.895996, 126.0], [168.920593, 146.0], [169.014496, 193.0], [179.071106, 129.0], [189.092194, 135.0], [205.086395, 737.0], [218.754807, 135.0], [309.113098, 269.0], [311.128601, 341.0], [327.123901, 999.0], [328.127014, 249.0], [372.556885, 137.0], [397.431702, 147.0], [439.347412, 138.0], [444.708313, 137.0], [465.978912, 146.0], [474.960388, 153.0], [477.859314, 163.0], [496.217896, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 144.9871 Da; putative annotation: N/A; putative formula: CH-1N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.922000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_A5M_NEG_MS2_rep2:scan:6354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336714", "EXTRACTSCAN": "15175", "SCANS": "15175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2910000000-b8536548c08032564a60"}, "peaks": [[61.9883, 20.0], [73.332703, 15.0], [87.925301, 17.0], [92.920303, 22.0], [94.917603, 18.0], [94.926697, 33.0], [97.933601, 14.0], [99.949303, 470.0], [100.953697, 44.0], [101.952003, 15.0], [112.985802, 193.0], [136.910004, 70.0], [138.8909, 26.0], [138.907196, 59.0], [141.943802, 16.0], [142.942307, 59.0], [143.939194, 999.0], [144.904404, 14.0], [144.943695, 85.0], [145.941803, 26.0], [146.961502, 40.0], [150.916702, 20.0], [174.956299, 110.0], [180.900208, 27.0], [182.8974, 29.0], [186.932007, 22.0], [187.929199, 406.0], [188.933701, 32.0], [188.997803, 31.0], [209.003403, 41.0], [228.989807, 18.0], [229.010101, 47.0], [244.984695, 22.0], [248.994293, 32.0], [249.020203, 18.0], [252.989502, 24.0], [260.819092, 32.0], [265.148407, 19.0], [266.985809, 33.0], [272.977814, 19.0], [272.998199, 28.0], [276.860413, 16.0], [277.904907, 48.0], [292.986603, 46.0], [304.810699, 16.0], [305.900208, 36.0], [312.993011, 29.0], [332.177002, 19.0], [333.001709, 73.0], [333.135895, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 170.0741 Da; putative annotation: N/A; putative formula: C5H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336715", "EXTRACTSCAN": "15176", "SCANS": "15176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mi-9810010000-32ce56f1062d68a37938"}, "peaks": [[57.0336, 348.0], [59.012901, 722.0], [69.033699, 284.0], [71.013, 421.0], [72.992104, 847.0], [73.028503, 904.0], [75.007797, 407.0], [81.033798, 199.0], [83.012901, 245.0], [85.028397, 409.0], [87.007599, 491.0], [87.043999, 188.0], [89.023499, 156.0], [95.049301, 259.0], [97.028297, 489.0], [99.007896, 221.0], [99.044098, 392.0], [101.023399, 426.0], [109.028198, 238.0], [109.065102, 320.0], [111.008499, 165.0], [111.043999, 297.0], [113.023598, 285.0], [115.919998, 164.0], [116.927597, 527.0], [121.065102, 197.0], [123.044197, 374.0], [125.023499, 436.0], [127.0392, 247.0], [137.059601, 258.0], [139.039505, 305.0], [149.060104, 269.0], [151.039505, 275.0], [160.841904, 167.0], [165.054703, 230.0], [165.091599, 175.0], [173.059692, 160.0], [177.091293, 180.0], [187.076004, 220.0], [189.091507, 157.0], [191.071594, 182.0], [193.0867, 215.0], [203.1073, 169.0], [205.086395, 203.0], [219.162704, 725.0], [219.189407, 331.0], [303.129089, 164.0], [479.169586, 167.0], [493.168213, 178.0], [511.181702, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Sulfophthalic acid (delta mass: 104.2264 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:3478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336716", "EXTRACTSCAN": "15177", "SCANS": "15177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5269000000-706e06385fb8560fa2e6"}, "peaks": [[57.0336, 90.0], [59.012699, 142.0], [71.049103, 77.0], [72.991997, 92.0], [73.028603, 47.0], [79.956299, 99.0], [80.964104, 296.0], [83.049202, 58.0], [85.064903, 57.0], [87.007797, 67.0], [91.054604, 63.0], [96.959099, 387.0], [97.028603, 43.0], [109.064903, 50.0], [123.080902, 48.0], [137.096497, 44.0], [149.096298, 46.0], [173.963898, 239.0], [188.987595, 222.0], [191.143997, 76.0], [216.989899, 46.0], [217.159195, 47.0], [218.302795, 84.0], [219.175598, 49.0], [223.207001, 53.0], [235.135101, 44.0], [240.990097, 53.0], [243.175293, 67.0], [244.978607, 200.0], [259.207092, 66.0], [261.152008, 80.0], [261.187012, 154.0], [261.2229, 198.0], [262.988708, 60.0], [267.197388, 132.0], [268.985596, 71.0], [269.155487, 45.0], [277.217285, 46.0], [287.166687, 61.0], [287.200806, 225.0], [288.988708, 72.0], [305.145691, 44.0], [305.17569, 125.0], [305.211914, 635.0], [328.988495, 58.0], [331.192291, 89.0], [348.992096, 54.0], [349.164398, 316.0], [349.202515, 999.0], [349.241699, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Glucopyranose - 40.0 eV (delta mass: 314.0998 Da; putative annotation: N/A; putative formula: C14H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:4230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336717", "EXTRACTSCAN": "15178", "SCANS": "15178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5930000000-65fc11655c5ab5d28a8f"}, "peaks": [[59.013199, 629.0], [71.013298, 119.0], [73.029099, 18.0], [79.889, 14.0], [83.013496, 26.0], [85.029297, 73.0], [95.013702, 45.0], [101.024399, 63.0], [108.021698, 999.0], [109.029503, 55.0], [113.024597, 68.0], [123.008797, 32.0], [123.044998, 25.0], [133.029404, 21.0], [151.0401, 24.0], [156.768906, 14.0], [161.045502, 212.0], [163.039597, 16.0], [170.916107, 13.0], [173.4832, 13.0], [212.397095, 14.0], [271.082397, 595.0], [383.008606, 17.0], [433.134613, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 152.0473 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run211:scan:1096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336718", "EXTRACTSCAN": "15179", "SCANS": "15179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-1912600000-9320b8e3a81e5947ee73"}, "peaks": [[71.013802, 30.0], [89.024399, 148.0], [101.024399, 46.0], [113.024399, 57.0], [119.035004, 116.0], [123.045303, 18.0], [125.024498, 12.0], [131.034897, 15.0], [143.035004, 32.0], [149.045502, 14.0], [152.011505, 11.0], [153.019302, 15.0], [161.045593, 82.0], [173.498596, 52.0], [175.061203, 11.0], [179.056198, 999.0], [179.064804, 17.0], [202.078796, 192.0], [202.095795, 39.0], [202.100403, 26.0], [202.107605, 15.0], [223.020004, 21.0], [285.098297, 24.0], [315.072296, 58.0], [317.076996, 13.0], [323.098389, 25.0], [341.109009, 271.0], [447.150787, 541.0], [493.120087, 61.0], [493.156708, 439.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 334.1434 Da; putative annotation: N/A; putative formula: C4H14N16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336719", "EXTRACTSCAN": "15180", "SCANS": "15180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pia-9413000000-1449ac04fae98c4bc352"}, "peaks": [[57.033001, 221.0], [59.012402, 999.0], [60.729599, 50.0], [71.012398, 663.0], [72.615799, 54.0], [73.027901, 116.0], [74.193001, 54.0], [85.028099, 108.0], [89.022903, 818.0], [97.999603, 481.0], [99.043602, 308.0], [101.022797, 298.0], [112.983704, 53.0], [113.023003, 187.0], [119.0336, 66.0], [123.0439, 242.0], [125.023102, 129.0], [131.033295, 105.0], [139.039505, 74.0], [140.323502, 73.0], [149.044495, 78.0], [151.0383, 62.0], [153.054794, 66.0], [157.086197, 69.0], [167.0345, 83.0], [168.066498, 56.0], [175.096695, 99.0], [181.050903, 77.0], [195.064499, 84.0], [197.045593, 143.0], [198.048004, 69.0], [209.045105, 63.0], [226.021698, 52.0], [259.13501, 69.0], [287.973297, 67.0], [288.100494, 73.0], [289.144104, 74.0], [291.670105, 70.0], [303.123505, 319.0], [315.12439, 120.0], [320.127991, 205.0], [321.133514, 71.0], [333.134094, 275.0], [348.13031, 117.0], [349.134094, 113.0], [351.146606, 139.0], [453.177094, 128.0], [483.185699, 181.0], [497.163391, 109.0], [529.185913, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 210.1246 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_16-01:scan:986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336720", "EXTRACTSCAN": "15181", "SCANS": "15181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fn9-3921000000-fb1f54adbda6c5f7d592"}, "peaks": [[59.013199, 154.0], [60.458599, 87.0], [65.270897, 80.0], [71.013298, 132.0], [72.992699, 107.0], [73.029099, 266.0], [79.957001, 217.0], [80.964798, 95.0], [83.049797, 159.0], [85.029198, 124.0], [96.959999, 101.0], [96.969597, 148.0], [98.493797, 88.0], [106.6978, 85.0], [108.026497, 88.0], [108.045197, 138.0], [109.029701, 132.0], [112.688698, 84.0], [112.810799, 90.0], [114.056198, 86.0], [115.003998, 144.0], [116.072098, 87.0], [124.077003, 106.0], [126.167999, 102.0], [127.040398, 999.0], [130.087494, 301.0], [152.072098, 93.0], [153.274399, 89.0], [154.087402, 820.0], [160.876694, 85.0], [171.030106, 691.0], [174.917404, 80.0], [178.369705, 82.0], [180.066696, 158.0], [182.082901, 114.0], [193.087204, 104.0], [193.100403, 85.0], [211.146301, 108.0], [215.980194, 86.0], [223.087204, 97.0], [255.113495, 126.0], [257.129913, 484.0], [274.487213, 105.0], [284.252686, 84.0], [301.10849, 149.0], [319.167114, 116.0], [321.134399, 271.0], [342.239899, 158.0], [361.897308, 91.0], [381.192688, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 198.1253 Da; putative annotation: N/A; putative formula: C11H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:3008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336721", "EXTRACTSCAN": "15182", "SCANS": "15182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbc-9401000000-26810a22e2cae6250b86"}, "peaks": [[57.034599, 178.0], [57.905201, 99.0], [59.014, 999.0], [60.9688, 97.0], [63.186001, 88.0], [68.467003, 95.0], [71.013901, 972.0], [73.029602, 301.0], [78.452499, 107.0], [83.100502, 119.0], [85.029602, 514.0], [89.024498, 261.0], [91.460701, 696.0], [99.9748, 109.0], [101.024498, 840.0], [113.024597, 293.0], [119.034897, 151.0], [134.766907, 117.0], [145.087006, 126.0], [161.046295, 625.0], [331.176514, 334.0], [377.29071, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl .beta.-D-Glucuronide (delta mass: 67.9891 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:2288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336722", "EXTRACTSCAN": "15183", "SCANS": "15183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9250000000-b32aaf408443c5547310"}, "peaks": [[54.8186, 85.0], [57.034401, 156.0], [59.970901, 83.0], [63.128399, 85.0], [65.226196, 75.0], [71.014198, 71.0], [74.853699, 75.0], [75.008598, 693.0], [75.086403, 75.0], [85.029198, 510.0], [91.68, 72.0], [93.766602, 79.0], [95.013802, 89.0], [113.024399, 246.0], [124.799797, 83.0], [126.988602, 91.0], [172.868607, 77.0], [203.058197, 127.0], [221.0672, 999.0], [261.047913, 144.0], [289.04129, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 294.095 Da; putative annotation: N/A; putative formula: C11H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_1:scan:604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336723", "EXTRACTSCAN": "15184", "SCANS": "15184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9330100000-0499b6b899ff94a60bfd"}, "peaks": [[59.012901, 828.0], [71.012802, 814.0], [72.992401, 298.0], [78.958199, 619.0], [80.964104, 546.0], [85.028503, 423.0], [89.023598, 858.0], [109.0289, 344.0], [131.535202, 330.0], [149.046204, 372.0], [160.841797, 369.0], [162.838303, 442.0], [220.298401, 999.0], [220.324005, 607.0], [443.101013, 506.0], [443.161591, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of biotin (delta mass: 82.1029 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta35_0HRS_C_LIPID_160_NEG_19Apr16_Legolas_HSS-T3_A925:scan:6416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336724", "EXTRACTSCAN": "15185", "SCANS": "15185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0190000000-d1521a6c3cad9101cc65"}, "peaks": [[83.0448, 38.0], [114.183197, 79.0], [125.023903, 68.0], [141.071503, 56.0], [144.118301, 45.0], [169.385605, 27.0], [179.199203, 168.0], [197.525208, 106.0], [209.104797, 50.0], [219.110901, 120.0], [220.602402, 81.0], [223.206604, 119.0], [225.007004, 69.0], [227.185196, 100.0], [229.161606, 22.0], [239.794098, 58.0], [241.313904, 51.0], [243.072693, 999.0], [244.161606, 204.0], [249.996597, 39.0], [252.125397, 255.0], [255.296005, 195.0], [257.328491, 48.0], [263.845886, 129.0], [265.133606, 299.0], [273.264893, 53.0], [279.180908, 130.0], [281.088715, 545.0], [282.157806, 396.0], [290.436798, 119.0], [297.956512, 84.0], [299.088898, 37.0], [307.297089, 184.0], [325.642395, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 421.1012 Da; putative annotation: N/A; putative formula: C22H20N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_63_st2a_FR_6h_5ul_ddms2:scan:3555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336725", "EXTRACTSCAN": "15186", "SCANS": "15186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1960000000-66664dd1b00e337fdb02"}, "peaks": [[64.189903, 10.0], [71.012703, 200.0], [93.033401, 27.0], [96.645401, 11.0], [115.002403, 74.0], [121.028198, 238.0], [132.020096, 13.0], [135.043793, 20.0], [147.043793, 54.0], [149.0233, 537.0], [152.010193, 12.0], [164.046707, 427.0], [179.070404, 30.0], [193.013, 30.0], [208.036606, 49.0], [214.888596, 10.0], [223.060303, 999.0], [499.002411, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 87.0335 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS316:20101205_22_neg_25:scan:702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336726", "EXTRACTSCAN": "15187", "SCANS": "15187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0191000000-4f12dcc7986ca4e1e0df"}, "peaks": [[128.035706, 82.0], [135.056396, 11.0], [143.046402, 92.0], [179.046097, 183.0], [210.088593, 106.0], [254.077805, 710.0], [264.065399, 51.0], [272.087799, 999.0], [288.064697, 55.0], [297.11911, 27.0], [306.075592, 309.0], [318.075409, 11.0], [331.107086, 24.0], [341.109894, 18.0], [357.087708, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 82.0523 Da; putative annotation: N/A; putative formula: C4H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1102M_20210402_9wk_FBG:scan:2564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336727", "EXTRACTSCAN": "15188", "SCANS": "15188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-4930000000-48de231a0eaea7b3568c"}, "peaks": [[51.5485, 102.0], [52.2799, 84.0], [52.820702, 85.0], [52.877998, 80.0], [56.1474, 86.0], [59.783298, 78.0], [61.987301, 77.0], [65.013397, 148.0], [81.0448, 191.0], [86.1269, 88.0], [92.0243, 106.0], [92.188499, 93.0], [92.952797, 115.0], [104.209099, 93.0], [104.211197, 104.0], [104.408897, 92.0], [106.039902, 210.0], [107.1689, 96.0], [113.6894, 97.0], [114.935097, 122.0], [117.643303, 108.0], [133.050903, 999.0], [139.170395, 82.0], [147.066605, 130.0], [159.999298, 92.0], [160.527298, 98.0], [174.304398, 105.0], [200.080704, 295.0], [215.0504, 306.0], [215.103897, 169.0], [215.164093, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 124.0522 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ112_neg_1:scan:475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336728", "EXTRACTSCAN": "15189", "SCANS": "15189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9212000000-5bcb6b6e82b67dc4cc38"}, "peaks": [[59.0131, 430.0], [66.459702, 480.0], [68.716698, 473.0], [69.668297, 436.0], [71.0131, 514.0], [72.991997, 653.0], [75.273003, 408.0], [87.007896, 730.0], [89.003899, 396.0], [95.0495, 390.0], [97.029198, 383.0], [97.080704, 471.0], [113.023499, 539.0], [115.039497, 476.0], [123.044403, 496.0], [225.068695, 846.0], [244.441895, 411.0], [317.085388, 571.0], [317.122711, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 71.9338 Da; putative annotation: N/A; putative formula: CH-2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:3168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336729", "EXTRACTSCAN": "15190", "SCANS": "15190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-1910000000-844053b21953cca72ca3"}, "peaks": [[78.955399, 78.0], [96.961899, 517.0], [121.028198, 914.0], [122.038902, 580.0], [136.052597, 204.0], [137.064697, 922.0], [150.030594, 536.0], [160.930893, 999.0], [165.057602, 337.0], [209.007004, 506.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-NORMETANEPHRINE (delta mass: 39.0115 Da; putative annotation: N/A; putative formula: C2HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:1348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336730", "EXTRACTSCAN": "15191", "SCANS": "15191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-dee800256eca4219ba14"}, "peaks": [[89.022202, 159.0], [91.058502, 276.0], [103.054802, 733.0], [121.028, 106.0], [134.035202, 167.0], [147.036102, 233.0], [147.048096, 788.0], [149.065598, 999.0], [162.897293, 184.0], [164.073105, 740.0], [221.084793, 286.0], [221.101593, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 610.3376 Da; putative annotation: N/A; putative formula: C34H50N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336731", "EXTRACTSCAN": "15192", "SCANS": "15192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m2i-9711105000-5f0d750fcda40ae79ed2"}, "peaks": [[59.012901, 539.0], [65.586502, 47.0], [71.012901, 417.0], [73.028603, 121.0], [85.028702, 178.0], [89.023598, 245.0], [99.3647, 58.0], [101.023598, 498.0], [113.023697, 335.0], [119.034203, 101.0], [121.419601, 60.0], [133.261993, 61.0], [143.0345, 70.0], [161.045105, 214.0], [217.719604, 86.0], [223.593994, 57.0], [225.593903, 61.0], [243.307404, 54.0], [263.200287, 55.0], [303.2341, 131.0], [303.512207, 69.0], [423.237701, 123.0], [453.286499, 112.0], [481.283508, 66.0], [627.339722, 999.0], [789.392578, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 100.151 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_MOCK_24HRS_C_LIPID_024_NEG_24Jun16_Legolas_HSS-T3_A925:scan:945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336732", "EXTRACTSCAN": "15193", "SCANS": "15193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly6-0910000000-0415a2d25f13eec92a02"}, "peaks": [[105.121597, 287.0], [113.092102, 804.0], [122.188599, 315.0], [123.042801, 180.0], [135.027802, 619.0], [150.158005, 258.0], [152.340897, 332.0], [165.229401, 114.0], [177.183899, 438.0], [191.165894, 999.0], [207.216599, 199.0], [208.339203, 249.0], [217.173798, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 98.0827 Da; putative annotation: N/A; putative formula: C5H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_A_Nov_m34:scan:103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336733", "EXTRACTSCAN": "15194", "SCANS": "15194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fs-9810000000-a08fb87a099f3da180ef"}, "peaks": [[58.0247, 22.0], [59.008701, 99.0], [68.989998, 57.0], [71.008499, 89.0], [73.035797, 22.0], [74.019897, 34.0], [75.004204, 104.0], [78.954803, 694.0], [79.953102, 83.0], [80.961304, 21.0], [85.026299, 23.0], [87.006104, 23.0], [87.053596, 29.0], [88.037598, 48.0], [89.021599, 183.0], [92.926399, 33.0], [94.923401, 22.0], [96.959602, 73.0], [96.968697, 610.0], [101.023598, 46.0], [102.055199, 43.0], [110.984497, 105.0], [112.984703, 63.0], [113.0233, 20.0], [115.0028, 30.0], [122.023903, 40.0], [124.0065, 999.0], [126.002403, 25.0], [127.0504, 28.0], [128.0345, 61.0], [129.018402, 34.0], [131.081894, 95.0], [133.013901, 30.0], [135.030197, 219.0], [138.979507, 25.0], [144.113495, 42.0], [145.061005, 33.0], [145.097107, 58.0], [146.045197, 113.0], [151.025604, 47.0], [173.103806, 53.0], [201.135406, 65.0], [243.965805, 21.0], [259.0224, 230.0], [259.940186, 49.0], [267.073486, 72.0], [273.038086, 58.0], [315.167511, 25.0], [329.157898, 64.0], [357.104706, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 34.3078 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S037:scan:30213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336734", "EXTRACTSCAN": "15195", "SCANS": "15195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0309000000-9ee55acb9796bde1ee48"}, "peaks": [[183.016296, 300.0], [184.027405, 301.0], [325.185089, 999.0], [353.179596, 209.0], [355.210907, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 814.4369 Da; putative annotation: N/A; putative formula: C42H62N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "963.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_16-02:scan:1649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336735", "EXTRACTSCAN": "15196", "SCANS": "15196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir3-9721300000-98333f5457d821ed69e7"}, "peaks": [[59.013, 520.0], [62.8116, 328.0], [69.573997, 281.0], [71.013199, 887.0], [78.241203, 282.0], [79.208199, 301.0], [85.632401, 279.0], [88.319801, 282.0], [89.024002, 777.0], [101.0242, 869.0], [112.985497, 591.0], [113.024399, 999.0], [125.410896, 319.0], [131.034897, 467.0], [203.2565, 316.0], [228.8526, 341.0], [257.6409, 322.0], [324.244385, 384.0], [344.962891, 400.0], [444.160492, 361.0], [458.572998, 355.0], [462.277313, 333.0], [484.492188, 310.0], [676.108704, 342.0], [794.022217, 398.0], [870.764404, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 534.1131 Da; putative annotation: N/A; putative formula: C24H26N2O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336736", "EXTRACTSCAN": "15197", "SCANS": "15197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-2900060000-8d306e90448a30034236"}, "peaks": [[52.132401, 32.0], [57.033199, 35.0], [58.344002, 37.0], [61.987, 190.0], [64.695396, 34.0], [65.001701, 49.0], [83.012497, 53.0], [91.017502, 67.0], [92.175102, 54.0], [92.180199, 53.0], [107.012802, 70.0], [109.028297, 200.0], [112.984299, 103.0], [125.0233, 309.0], [128.177795, 35.0], [135.007507, 376.0], [146.964798, 44.0], [149.023499, 37.0], [151.002502, 259.0], [153.018295, 567.0], [167.034195, 35.0], [175.0, 38.0], [193.007904, 41.0], [283.024689, 99.0], [284.031586, 60.0], [285.040497, 45.0], [355.062286, 37.0], [373.072113, 84.0], [387.702789, 38.0], [443.121185, 81.0], [511.102509, 106.0], [525.005127, 48.0], [525.083008, 999.0], [526.084229, 291.0], [687.136108, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 179.9954 Da; putative annotation: N/A; putative formula: C2H4N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:18527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336737", "EXTRACTSCAN": "15198", "SCANS": "15198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-3922000000-383dd93f09c6609b718d"}, "peaks": [[53.1898, 49.0], [56.501701, 67.0], [56.672501, 60.0], [57.9744, 90.0], [61.9869, 192.0], [75.007401, 186.0], [83.012497, 101.0], [88.280403, 53.0], [92.177902, 195.0], [94.097099, 60.0], [123.043701, 347.0], [125.0233, 317.0], [135.044006, 300.0], [141.987198, 62.0], [142.9953, 212.0], [151.002304, 213.0], [167.034103, 999.0], [187.112396, 66.0], [188.210907, 69.0], [201.121597, 70.0], [251.694702, 69.0], [289.071808, 523.0], [311.053894, 482.0], [312.058289, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 138.0423 Da; putative annotation: N/A; putative formula: C6H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336738", "EXTRACTSCAN": "15199", "SCANS": "15199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8900000000-992f0c847c175b8a1cd3"}, "peaks": [[57.0331, 115.0], [58.291, 22.0], [59.012501, 585.0], [59.5047, 22.0], [64.8647, 28.0], [71.012398, 288.0], [72.9916, 80.0], [75.007202, 332.0], [77.377296, 25.0], [83.0121, 48.0], [85.028, 605.0], [86.280197, 25.0], [87.007301, 216.0], [89.022697, 181.0], [95.012299, 153.0], [99.007301, 308.0], [103.002403, 46.0], [104.234299, 25.0], [113.022903, 505.0], [115.002403, 52.0], [115.9823, 27.0], [117.017799, 146.0], [121.027298, 27.0], [124.015198, 999.0], [129.018097, 53.0], [137.034195, 239.0], [139.027802, 47.0], [139.038696, 989.0], [157.014206, 36.0], [175.023804, 36.0], [190.143494, 28.0], [264.554901, 29.0], [284.9021, 30.0], [288.032898, 27.0], [295.529907, 27.0], [315.069702, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:2199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336739", "EXTRACTSCAN": "15200", "SCANS": "15200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9720000000-0923b7e838bb05691e5b"}, "peaks": [[57.033199, 364.0], [59.0126, 999.0], [69.033203, 105.0], [71.012604, 232.0], [71.048897, 199.0], [72.107101, 87.0], [72.991898, 110.0], [73.028099, 399.0], [79.9562, 233.0], [80.989998, 105.0], [81.033096, 299.0], [83.048798, 386.0], [85.028198, 293.0], [87.043999, 124.0], [89.696098, 88.0], [93.033501, 114.0], [95.049004, 255.0], [97.028297, 200.0], [97.064903, 165.0], [99.0439, 127.0], [105.069504, 113.0], [109.064201, 368.0], [111.043701, 370.0], [111.0802, 203.0], [113.059799, 166.0], [115.038498, 302.0], [121.064598, 119.0], [123.007301, 128.0], [123.0802, 240.0], [137.059296, 148.0], [137.095993, 122.0], [139.075699, 213.0], [145.049698, 163.0], [149.059601, 146.0], [153.054199, 126.0], [155.034698, 85.0], [161.416901, 88.0], [165.289902, 88.0], [167.070496, 604.0], [171.064896, 121.0], [181.0858, 95.0], [181.121796, 197.0], [199.132599, 101.0], [207.136597, 145.0], [225.076706, 128.0], [243.123596, 198.0], [243.160706, 142.0], [254.561401, 101.0], [269.111298, 127.0], [269.138702, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 448.2532 Da; putative annotation: N/A; putative formula: C29H37O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G8_RG8_01_8394:scan:382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336740", "EXTRACTSCAN": "15201", "SCANS": "15201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2889111200-3b394b6948224d79862d"}, "peaks": [[84.923897, 47.0], [89.0252, 101.0], [99.042503, 88.0], [109.170799, 38.0], [109.196701, 32.0], [125.024696, 36.0], [127.034599, 85.0], [131.034805, 92.0], [143.035797, 142.0], [145.046906, 81.0], [149.045105, 102.0], [158.023804, 138.0], [161.051697, 96.0], [162.483795, 24.0], [163.064697, 40.0], [175.066605, 64.0], [179.028397, 46.0], [205.071594, 304.0], [217.070801, 60.0], [231.083405, 88.0], [237.733704, 109.0], [249.105194, 95.0], [277.096191, 59.0], [293.121613, 245.0], [337.114197, 999.0], [343.738007, 25.0], [401.8078, 43.0], [405.318298, 38.0], [477.203094, 81.0], [485.3349, 31.0], [501.340912, 48.0], [519.334106, 35.0], [553.363281, 46.0], [600.372803, 58.0], [663.017029, 46.0], [696.813171, 77.0], [701.392029, 28.0], [713.387573, 96.0], [731.379822, 49.0], [761.398682, 30.0], [762.819519, 49.0], [763.39093, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 554.142 Da; putative annotation: N/A; putative formula: C26H22N10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336741", "EXTRACTSCAN": "15202", "SCANS": "15202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ky0-2910000000-a0b52051616a5e8897a0"}, "peaks": [[57.034599, 246.0], [58.216702, 46.0], [65.003304, 183.0], [69.034401, 49.0], [71.013802, 107.0], [80.797997, 51.0], [81.034798, 111.0], [83.013802, 262.0], [91.0186, 60.0], [91.460701, 177.0], [93.034599, 119.0], [97.029503, 93.0], [105.019501, 94.0], [107.014, 121.0], [109.0298, 322.0], [121.0298, 118.0], [123.045303, 221.0], [125.024498, 999.0], [128.953995, 53.0], [133.029694, 148.0], [135.008698, 60.0], [137.024399, 377.0], [139.040604, 73.0], [145.014694, 129.0], [145.0298, 57.0], [149.024796, 160.0], [151.003799, 616.0], [151.039993, 101.0], [153.020096, 75.0], [161.024399, 413.0], [163.003601, 117.0], [164.010895, 129.0], [165.019302, 336.0], [169.014694, 225.0], [175.0401, 105.0], [176.011505, 72.0], [177.020004, 145.0], [181.014801, 145.0], [183.030197, 218.0], [193.014099, 83.0], [203.072205, 71.0], [211.026001, 67.0], [218.765701, 58.0], [245.046906, 75.0], [271.046814, 166.0], [289.072388, 339.0], [313.0354, 78.0], [327.0513, 75.0], [571.103882, 64.0], [619.581726, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 128.0273 Da; putative annotation: N/A; putative formula: C2H4N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B12_106:scan:545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336742", "EXTRACTSCAN": "15203", "SCANS": "15203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6910000000-a50624b524da869e2848"}, "peaks": [[51.612099, 91.0], [52.395199, 86.0], [58.263802, 84.0], [59.490002, 82.0], [71.0131, 586.0], [73.028801, 117.0], [73.772301, 106.0], [82.221397, 89.0], [83.013298, 293.0], [85.028801, 196.0], [87.380096, 122.0], [101.024101, 290.0], [113.024399, 279.0], [114.906998, 98.0], [116.915298, 115.0], [136.055496, 111.0], [137.003906, 98.0], [158.566605, 101.0], [159.029495, 241.0], [160.643204, 108.0], [161.044998, 999.0], [168.076004, 106.0], [181.271805, 93.0], [221.160797, 117.0], [266.107788, 108.0], [269.066101, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 323.0401 Da; putative annotation: N/A; putative formula: C13H13N3O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336743", "EXTRACTSCAN": "15204", "SCANS": "15204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1914000000-6f1058c67be58d27e570"}, "peaks": [[59.013199, 46.0], [65.002602, 37.0], [71.013199, 74.0], [91.912903, 36.0], [96.9599, 51.0], [96.969597, 99.0], [97.029297, 111.0], [107.013901, 53.0], [109.029503, 161.0], [113.024498, 58.0], [121.029701, 41.0], [123.008904, 103.0], [125.024498, 287.0], [125.0289, 33.0], [125.995903, 51.0], [135.044998, 25.0], [136.988007, 47.0], [137.024399, 141.0], [141.019608, 33.0], [149.097397, 38.0], [151.003799, 297.0], [161.024704, 62.0], [161.060501, 36.0], [163.003906, 24.0], [165.055695, 160.0], [169.014297, 999.0], [170.017502, 90.0], [178.998703, 272.0], [193.014404, 35.0], [203.071106, 92.0], [211.025299, 41.0], [219.066498, 61.0], [220.069794, 25.0], [231.029999, 35.0], [235.024704, 24.0], [247.025299, 27.0], [259.995697, 25.0], [271.045807, 25.0], [275.019592, 45.0], [299.019897, 27.0], [300.998901, 72.0], [315.529388, 34.0], [317.030212, 981.0], [317.049011, 38.0], [318.0336, 94.0], [325.108398, 93.0], [329.139496, 60.0], [341.102997, 115.0], [342.106598, 65.0], [445.438812, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 174.0622 Da; putative annotation: N/A; putative formula: C10H10N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d-14:scan:827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336744", "EXTRACTSCAN": "15205", "SCANS": "15205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-6f96a837143ec4cb0dd4"}, "peaks": [[56.0527, 28.0], [62.082001, 31.0], [98.439903, 32.0], [103.721802, 34.0], [108.936798, 37.0], [114.054802, 45.0], [131.558304, 34.0], [134.035995, 324.0], [141.066498, 46.0], [141.929794, 37.0], [148.933105, 43.0], [149.059998, 104.0], [160.916702, 57.0], [163.674606, 35.0], [173.043793, 65.0], [193.050201, 999.0], [213.380005, 34.0], [222.270203, 32.0], [263.906189, 42.0], [271.468109, 36.0], [299.054291, 40.0], [325.846893, 41.0], [367.105011, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isopeonol (delta mass: 30.0102 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64RZM_BESC-845-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run503:scan:1788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336745", "EXTRACTSCAN": "15206", "SCANS": "15206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-4eeb3d721f72833785e5"}, "peaks": [[77.693703, 10.0], [122.037201, 37.0], [130.992294, 55.0], [133.029495, 14.0], [149.024399, 137.0], [150.032104, 501.0], [151.040604, 15.0], [164.048004, 51.0], [165.055603, 999.0], [176.895493, 26.0], [180.042404, 77.0], [194.905502, 39.0], [195.0504, 18.0], [195.066299, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 264.0632 Da; putative annotation: N/A; putative formula: C13H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:2262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336746", "EXTRACTSCAN": "15207", "SCANS": "15207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-8940000000-565647922429c7c23666"}, "peaks": [[50.458801, 28.0], [51.7761, 29.0], [53.260601, 31.0], [58.005402, 56.0], [59.013199, 371.0], [61.987598, 72.0], [68.997704, 367.0], [70.972397, 29.0], [71.013298, 626.0], [72.992599, 100.0], [75.008598, 87.0], [80.165497, 29.0], [85.029099, 207.0], [87.008598, 77.0], [89.024101, 772.0], [93.034203, 316.0], [95.013901, 64.0], [96.992996, 686.0], [99.008598, 126.0], [101.024399, 298.0], [113.024399, 341.0], [113.995697, 826.0], [115.003601, 133.0], [115.4907, 33.0], [117.034897, 71.0], [119.034798, 295.0], [119.050003, 89.0], [127.0037, 86.0], [131.050293, 65.0], [135.044998, 258.0], [137.024399, 443.0], [143.034698, 77.0], [145.029602, 99.0], [146.932602, 32.0], [147.045197, 103.0], [149.046097, 45.0], [157.014206, 62.0], [161.045303, 122.0], [179.055893, 686.0], [189.055405, 188.0], [201.056, 117.0], [203.034897, 714.0], [219.066101, 92.0], [231.207199, 33.0], [263.056396, 47.0], [277.056213, 999.0], [337.077087, 111.0], [383.097809, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_D7:scan:1124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336747", "EXTRACTSCAN": "15208", "SCANS": "15208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9371210000-ca1a8aa30ae2be135f24"}, "peaks": [[57.274399, 145.0], [57.906502, 152.0], [59.772999, 143.0], [65.642502, 147.0], [71.013, 166.0], [72.992302, 171.0], [85.029297, 206.0], [94.482597, 184.0], [96.520599, 179.0], [111.102501, 189.0], [113.0243, 236.0], [187.098297, 213.0], [237.526703, 187.0], [299.165985, 999.0], [371.885712, 202.0], [461.219788, 392.0], [593.262512, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 606.2 Da; putative annotation: N/A; putative formula: C35H30N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:6062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336748", "EXTRACTSCAN": "15209", "SCANS": "15209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000600-8185a89ce78ddab0baf8"}, "peaks": [[65.287598, 21.0], [69.676003, 20.0], [69.703903, 22.0], [70.341904, 21.0], [71.013199, 108.0], [71.552101, 23.0], [72.992699, 170.0], [73.029198, 48.0], [85.029099, 110.0], [95.013603, 41.0], [99.008499, 37.0], [101.024399, 54.0], [105.072998, 20.0], [108.9077, 22.0], [113.024399, 321.0], [115.003403, 48.0], [129.019302, 104.0], [131.035004, 193.0], [151.047607, 21.0], [156.523895, 27.0], [157.013901, 106.0], [172.848602, 25.0], [175.024704, 431.0], [207.7173, 22.0], [221.619095, 23.0], [273.885101, 25.0], [624.713928, 29.0], [639.649475, 22.0], [781.225708, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 113.9919 Da; putative annotation: N/A; putative formula: H-2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_G1-G12_NEG:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336749", "EXTRACTSCAN": "15210", "SCANS": "15210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0916300000-29cd9994b0e526642f67"}, "peaks": [[50.9589, 13.0], [56.436199, 12.0], [69.348396, 13.0], [80.900803, 13.0], [82.592697, 12.0], [87.008698, 28.0], [89.0243, 50.0], [96.315598, 12.0], [101.024498, 146.0], [104.809303, 14.0], [110.477097, 12.0], [112.9851, 287.0], [113.024597, 71.0], [119.034599, 42.0], [125.024498, 44.0], [125.747101, 16.0], [131.035004, 15.0], [141.016907, 20.0], [143.0345, 151.0], [153.017105, 16.0], [161.0448, 89.0], [165.017197, 23.0], [173.521896, 362.0], [179.055405, 312.0], [190.009201, 14.0], [203.056198, 15.0], [221.056702, 14.0], [221.067596, 84.0], [225.0392, 17.0], [226.370407, 14.0], [243.047806, 100.0], [263.837097, 15.0], [273.060089, 21.0], [285.060791, 15.0], [323.099304, 18.0], [341.10791, 110.0], [363.092499, 26.0], [383.118408, 999.0], [384.122314, 88.0], [405.062012, 12.0], [405.069, 22.0], [405.100891, 434.0], [406.105896, 21.0], [425.130615, 14.0], [485.153412, 67.0], [489.246704, 14.0], [613.826721, 14.0], [623.664124, 15.0], [665.218994, 74.0], [666.216675, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eugenitol (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:1300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336750", "EXTRACTSCAN": "15211", "SCANS": "15211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0490000000-44b2d3aad5f7968b4d0e"}, "peaks": [[71.012604, 11.0], [96.959099, 72.0], [122.035599, 21.0], [137.060104, 43.0], [146.036301, 83.0], [161.0233, 18.0], [161.059998, 150.0], [162.030701, 24.0], [163.0392, 81.0], [188.047607, 36.0], [190.026596, 280.0], [203.034103, 10.0], [203.070999, 68.0], [204.114502, 11.0], [205.050003, 999.0], [219.138107, 32.0], [219.400101, 12.0], [219.420502, 15.0], [219.441406, 13.0], [221.081894, 71.0], [265.072296, 228.0], [265.144989, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308964 Pentasaccharides (Hex-Hex-Hex-Hex-Hex) (delta mass: 46.0065 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336751", "EXTRACTSCAN": "15212", "SCANS": "15212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-0102184890-313ba94ccd5fffe69084"}, "peaks": [[89.0252, 11.0], [101.024803, 13.0], [113.024696, 44.0], [119.034698, 10.0], [143.035706, 10.0], [161.044998, 101.0], [179.055603, 54.0], [221.068298, 24.0], [251.077194, 13.0], [323.098694, 40.0], [341.109314, 117.0], [369.152191, 11.0], [383.120605, 146.0], [425.12851, 77.0], [443.139709, 57.0], [485.153412, 22.0], [503.161713, 177.0], [545.173706, 487.0], [569.184326, 14.0], [575.182983, 11.0], [587.1828, 250.0], [601.129028, 31.0], [601.150513, 18.0], [605.191772, 180.0], [647.20813, 39.0], [665.21283, 257.0], [707.230225, 533.0], [749.235474, 265.0], [767.241882, 149.0], [809.245911, 26.0], [827.269775, 999.0], [873.303223, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 18.969 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_B:scan:621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336752", "EXTRACTSCAN": "15213", "SCANS": "15213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1690000000-e13fdd769d87407fd45e"}, "peaks": [[59.012299, 44.0], [72.315804, 46.0], [85.028099, 26.0], [86.090897, 11.0], [90.267303, 13.0], [99.007202, 106.0], [129.008698, 23.0], [129.018005, 549.0], [130.021393, 60.0], [131.089401, 13.0], [134.005798, 20.0], [154.946198, 24.0], [159.028793, 53.0], [172.956696, 14.0], [175.041504, 20.0], [177.039398, 347.0], [178.042801, 43.0], [213.016403, 139.0], [213.149399, 71.0], [213.185394, 999.0], [213.8255, 15.0], [213.964096, 121.0], [214.019806, 72.0], [214.050705, 15.0], [214.188904, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 84.2961 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.846000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DE3-2:scan:3481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336753", "EXTRACTSCAN": "15214", "SCANS": "15214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0040100090-8571d58912b11b790da4"}, "peaks": [[134.928406, 22.0], [135.181107, 18.0], [149.275803, 20.0], [164.194504, 20.0], [168.043198, 24.0], [214.048798, 39.0], [241.012497, 89.0], [258.255493, 21.0], [281.247986, 336.0], [281.256897, 32.0], [282.252106, 37.0], [303.433411, 20.0], [417.239594, 122.0], [579.294373, 118.0], [614.915405, 23.0], [687.546326, 24.0], [704.172485, 22.0], [801.662781, 23.0], [861.551819, 999.0], [899.688904, 72.0], [942.486023, 24.0], [945.646912, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 198.0525 Da; putative annotation: N/A; putative formula: C9H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_39RM_BESC-360-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run819:scan:1905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336754", "EXTRACTSCAN": "15215", "SCANS": "15215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-2900120000-9bded0430c29457bc4e7"}, "peaks": [[50.915501, 20.0], [59.0131, 36.0], [62.2701, 19.0], [62.943901, 25.0], [64.021896, 23.0], [71.013298, 77.0], [71.428802, 24.0], [73.028999, 25.0], [75.888603, 22.0], [77.968201, 19.0], [81.034203, 48.0], [83.049896, 457.0], [85.0289, 29.0], [89.3377, 19.0], [91.210403, 24.0], [93.034302, 120.0], [101.024101, 80.0], [109.029503, 630.0], [111.045097, 671.0], [111.960098, 20.0], [113.024498, 84.0], [121.028999, 67.0], [123.045197, 846.0], [127.040001, 31.0], [137.024506, 475.0], [143.034805, 31.0], [146.138794, 28.0], [155.035004, 809.0], [161.046005, 140.0], [173.045197, 28.0], [253.571304, 23.0], [285.097992, 65.0], [299.076508, 96.0], [317.086609, 90.0], [405.119598, 198.0], [423.129791, 442.0], [449.107086, 80.0], [489.177704, 35.0], [561.161316, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 529.2049 Da; putative annotation: N/A; putative formula: C31H27N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "722.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336755", "EXTRACTSCAN": "15216", "SCANS": "15216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9500000000-c2702dc2d961ecaa10a8"}, "peaks": [[53.193199, 78.0], [57.401901, 73.0], [59.013699, 732.0], [71.013802, 546.0], [72.993103, 999.0], [73.029404, 147.0], [85.0298, 438.0], [91.989998, 107.0], [95.362099, 92.0], [103.004501, 213.0], [107.014702, 95.0], [113.025703, 745.0], [132.009293, 95.0], [162.713898, 94.0], [193.037003, 758.0], [706.99939, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 145.9979 Da; putative annotation: N/A; putative formula: C4H-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336756", "EXTRACTSCAN": "15217", "SCANS": "15217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9750000000-d5505078da845ffa6370"}, "peaks": [[59.012798, 50.0], [59.1805, 22.0], [62.936199, 21.0], [69.0336, 37.0], [71.012802, 49.0], [71.976898, 22.0], [73.028397, 184.0], [83.012703, 28.0], [85.028397, 227.0], [87.007698, 999.0], [87.960197, 22.0], [93.7547, 18.0], [95.012901, 51.0], [97.028397, 147.0], [103.039101, 153.0], [104.702599, 21.0], [111.007599, 71.0], [113.023499, 114.0], [114.3731, 23.0], [115.002701, 114.0], [115.0392, 36.0], [129.018204, 41.0], [150.882095, 22.0], [153.1492, 22.0], [157.013504, 113.0], [175.024094, 714.0], [176.180099, 23.0], [205.034897, 151.0], [216.0327, 77.0], [217.034897, 298.0], [217.675507, 27.0], [223.045593, 509.0], [247.124695, 22.0], [303.07251, 86.0], [303.497101, 28.0], [303.512787, 35.0], [321.081604, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 228.1369 Da; putative annotation: N/A; putative formula: C13H24O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:7246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336757", "EXTRACTSCAN": "15218", "SCANS": "15218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02br-6985000000-f2b800f9af5203b702e2"}, "peaks": [[59.014999, 171.0], [71.014603, 187.0], [71.024597, 94.0], [73.035202, 142.0], [83.016403, 101.0], [85.030701, 166.0], [89.026299, 419.0], [101.0243, 459.0], [113.021599, 236.0], [130.085602, 206.0], [143.036407, 33.0], [159.027496, 315.0], [161.044098, 562.0], [227.131699, 795.0], [269.153198, 999.0], [389.1474, 55.0], [389.178711, 985.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranoside (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-2-E227_IR002_403:scan:1739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336758", "EXTRACTSCAN": "15219", "SCANS": "15219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-dc7906f97671e4770ffd"}, "peaks": [[50.321701, 62.0], [54.452999, 81.0], [56.435101, 68.0], [59.012199, 999.0], [71.012299, 745.0], [73.027702, 181.0], [81.741997, 70.0], [83.012497, 292.0], [85.028099, 357.0], [85.629501, 87.0], [99.006897, 104.0], [101.022697, 458.0], [113.022499, 149.0], [161.044495, 156.0], [179.563293, 80.0], [184.175095, 82.0], [197.670593, 84.0], [269.102386, 147.0], [272.218811, 83.0], [285.923187, 107.0], [308.123688, 87.0], [415.160797, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 238.0473 Da; putative annotation: N/A; putative formula: C7H18N2O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336759", "EXTRACTSCAN": "15220", "SCANS": "15220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0910100000-20307e537a16bc6d549d"}, "peaks": [[107.049004, 13.0], [109.028198, 19.0], [117.033203, 32.0], [133.028305, 58.0], [134.036102, 50.0], [135.0439, 999.0], [136.047302, 10.0], [137.023407, 19.0], [161.0233, 134.0], [179.033997, 604.0], [179.066605, 14.0], [193.049698, 29.0], [205.013504, 82.0], [223.024094, 159.0], [237.040207, 23.0], [373.129211, 14.0], [399.072205, 13.0], [417.082489, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 288.0855 Da; putative annotation: N/A; putative formula: C13H20O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336760", "EXTRACTSCAN": "15221", "SCANS": "15221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-9705000000-0de64ab1d6a185230c96"}, "peaks": [[70.110199, 75.0], [71.012398, 202.0], [72.917503, 69.0], [82.952499, 182.0], [84.906998, 71.0], [84.949699, 684.0], [87.007202, 266.0], [89.023003, 318.0], [101.0233, 288.0], [106.465202, 72.0], [110.023399, 82.0], [113.023201, 126.0], [119.033897, 208.0], [126.903503, 144.0], [127.049599, 170.0], [128.033905, 118.0], [175.061096, 110.0], [179.054901, 182.0], [338.311707, 91.0], [341.108093, 999.0], [445.221497, 76.0], [485.145294, 103.0], [609.240112, 88.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 388.1956 Da; putative annotation: N/A; putative formula: C26H29OP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:3045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336761", "EXTRACTSCAN": "15222", "SCANS": "15222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3910000000-c00e06a127fd91bb3b67"}, "peaks": [[52.952599, 121.0], [56.601101, 104.0], [59.012299, 171.0], [71.012398, 139.0], [96.779602, 451.0], [120.092598, 115.0], [121.415703, 105.0], [123.043503, 510.0], [125.917503, 117.0], [145.916901, 110.0], [151.039001, 999.0], [152.041702, 396.0], [153.043106, 186.0], [195.229202, 115.0], [198.900101, 105.0], [215.929001, 115.0], [217.179794, 132.0], [230.923798, 126.0], [405.130707, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 295.2874 Da; putative annotation: N/A; putative formula: C19H37NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336762", "EXTRACTSCAN": "15223", "SCANS": "15223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5c-9350200000-48f1f400fd22634fcb21"}, "peaks": [[56.0243, 128.0], [59.0131, 868.0], [68.126602, 132.0], [71.012901, 353.0], [78.675797, 147.0], [84.8293, 132.0], [85.029198, 220.0], [89.0242, 218.0], [91.891403, 174.0], [98.061203, 209.0], [101.024101, 215.0], [181.506195, 161.0], [181.821503, 130.0], [193.948502, 158.0], [194.103394, 416.0], [281.249298, 999.0], [294.280304, 468.0], [320.133392, 169.0], [456.94809, 176.0], [458.349213, 512.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 108.0209 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336763", "EXTRACTSCAN": "15224", "SCANS": "15224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-3950000000-6f454437a20198db1d51"}, "peaks": [[59.012402, 249.0], [71.012398, 334.0], [72.9916, 109.0], [73.027901, 118.0], [75.007103, 103.0], [78.957397, 256.0], [83.048698, 69.0], [85.028, 244.0], [87.0075, 92.0], [87.043602, 116.0], [89.022797, 123.0], [93.033096, 68.0], [96.958801, 76.0], [97.028, 114.0], [101.023003, 612.0], [111.007202, 234.0], [111.043602, 94.0], [113.022903, 136.0], [115.038498, 145.0], [116.070099, 93.0], [125.022797, 88.0], [127.002602, 82.0], [127.038399, 103.0], [130.981995, 93.0], [131.033096, 106.0], [138.054703, 95.0], [139.002502, 999.0], [143.034302, 63.0], [143.070007, 112.0], [146.959702, 305.0], [153.016006, 124.0], [158.977097, 251.0], [159.065308, 141.0], [161.044907, 76.0], [162.892395, 102.0], [163.059799, 554.0], [173.044998, 107.0], [174.954803, 515.0], [180.005707, 145.0], [189.054306, 82.0], [201.021194, 643.0], [221.003799, 91.0], [221.059296, 77.0], [243.018005, 549.0], [245.012207, 337.0], [261.027893, 87.0], [288.932709, 64.0], [289.052094, 426.0], [289.092285, 735.0], [289.119507, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 152.0106 Da; putative annotation: Massbank:PR308154 Gallic acid; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:9068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336764", "EXTRACTSCAN": "15225", "SCANS": "15225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-2945000000-73d3fb0473a6619684e1"}, "peaks": [[59.4049, 89.0], [65.300003, 84.0], [71.013298, 91.0], [72.810997, 88.0], [74.324097, 89.0], [77.944603, 86.0], [83.049797, 164.0], [95.970497, 101.0], [112.985603, 94.0], [115.668297, 103.0], [121.029404, 233.0], [123.008698, 135.0], [125.024399, 334.0], [127.329399, 92.0], [135.311707, 90.0], [165.055603, 93.0], [167.034897, 106.0], [168.006897, 124.0], [169.014099, 999.0], [169.284897, 89.0], [170.0177, 121.0], [205.086899, 382.0], [211.024902, 254.0], [211.685593, 91.0], [243.123993, 140.0], [261.470795, 104.0], [269.699402, 105.0], [284.071503, 114.0], [301.056213, 455.0], [302.059113, 105.0], [311.128815, 642.0], [311.395386, 95.0], [312.131897, 137.0], [330.884094, 97.0], [343.401001, 106.0], [470.133789, 110.0], [575.137878, 121.0], [613.191772, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 174.0526 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-3-E068_IR002__230:scan:5391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336765", "EXTRACTSCAN": "15226", "SCANS": "15226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdo-4901000000-70f7409e412bdc941b6c"}, "peaks": [[59.012199, 462.0], [62.190498, 55.0], [66.634697, 52.0], [71.012299, 312.0], [72.458099, 56.0], [80.599503, 55.0], [81.858803, 58.0], [89.022797, 124.0], [101.022903, 129.0], [108.304497, 71.0], [108.832603, 54.0], [113.022598, 64.0], [135.043701, 263.0], [173.044296, 403.0], [179.034103, 246.0], [187.3172, 65.0], [191.055206, 999.0], [218.445404, 77.0], [244.493301, 62.0], [258.875214, 63.0], [327.455902, 85.0], [353.109009, 409.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 148.0372 Da; putative annotation: D-Arabinonic acid; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:3336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336766", "EXTRACTSCAN": "15227", "SCANS": "15227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9430000000-4cd36819b127f06c5076"}, "peaks": [[59.012901, 999.0], [59.565399, 233.0], [68.606102, 224.0], [71.012802, 313.0], [71.615898, 241.0], [72.992302, 393.0], [74.019203, 266.0], [75.007797, 711.0], [85.028603, 331.0], [86.993797, 228.0], [87.008003, 449.0], [89.023399, 860.0], [99.007797, 385.0], [110.511597, 231.0], [113.130302, 253.0], [115.920303, 340.0], [128.997604, 258.0], [129.018295, 503.0], [146.959305, 346.0], [147.957397, 389.0], [186.308197, 257.0], [237.060303, 724.0], [237.090302, 876.0], [237.125504, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 195.0357 Da; putative annotation: N/A; putative formula: C9H9NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336767", "EXTRACTSCAN": "15228", "SCANS": "15228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-3900000000-770280e238b9ccd25d1d"}, "peaks": [[52.7547, 27.0], [56.037102, 27.0], [59.0135, 153.0], [59.016102, 22.0], [71.013702, 138.0], [72.007004, 34.0], [72.992996, 85.0], [74.024498, 49.0], [75.008598, 106.0], [82.908302, 32.0], [83.1996, 31.0], [85.029503, 263.0], [89.0242, 62.0], [95.013802, 81.0], [99.008499, 82.0], [101.024101, 34.0], [103.003601, 135.0], [113.024399, 931.0], [125.006599, 603.0], [129.019302, 49.0], [131.035294, 74.0], [137.202393, 31.0], [145.098297, 46.0], [168.048904, 361.0], [175.024399, 176.0], [188.493103, 36.0], [193.035294, 999.0], [256.530487, 37.0], [301.480408, 32.0], [369.550903, 35.0], [388.107697, 65.0], [388.175201, 154.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 785.5932 Da; putative annotation: N/A; putative formula: C47H75N7O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "954.644000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P14:scan:18236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336768", "EXTRACTSCAN": "15229", "SCANS": "15229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0200000109-1a28a673e41b1715ea3d"}, "peaks": [[151.0392, 666.0], [191.107101, 518.0], [256.334991, 74.0], [577.302002, 74.0], [777.542114, 459.0], [780.08313, 74.0], [908.628601, 651.0], [908.657288, 562.0], [908.657288, 999.0], [909.452576, 163.0], [909.658691, 237.0], [909.84082, 74.0], [910.2099, 74.0], [910.651001, 496.0], [912.637329, 178.0], [954.309082, 74.0], [954.819702, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 368.2196 Da; putative annotation: N/A; putative formula: C20H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:12202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336769", "EXTRACTSCAN": "15230", "SCANS": "15230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jb9-9811000000-80524b6099c9e7182845"}, "peaks": [[52.4109, 198.0], [53.516701, 170.0], [53.678699, 184.0], [59.013199, 418.0], [59.968399, 167.0], [60.1842, 199.0], [61.987701, 430.0], [62.368198, 241.0], [64.900597, 199.0], [66.6026, 183.0], [66.760902, 171.0], [67.697502, 189.0], [71.013298, 853.0], [73.028999, 489.0], [80.880402, 236.0], [85.029198, 362.0], [89.024101, 454.0], [91.913803, 253.0], [93.311096, 202.0], [93.653297, 230.0], [99.008698, 205.0], [101.0243, 873.0], [112.234001, 229.0], [112.985703, 282.0], [113.024696, 444.0], [123.044899, 201.0], [125.696999, 248.0], [130.847198, 247.0], [131.035095, 395.0], [134.856201, 239.0], [152.995895, 812.0], [161.045593, 999.0], [195.477798, 230.0], [199.109406, 202.0], [224.976807, 208.0], [229.499893, 223.0], [232.714294, 231.0], [267.197388, 383.0], [369.227814, 987.0], [493.071899, 232.0], [501.323212, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_C7_n:scan:26", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336770", "EXTRACTSCAN": "15231", "SCANS": "15231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-c9a2c38c8b900d9a9e04"}, "peaks": [[56.801102, 14.0], [66.788399, 15.0], [70.710197, 18.0], [72.1698, 14.0], [86.051697, 15.0], [86.919998, 15.0], [90.4711, 14.0], [97.877998, 16.0], [98.016403, 16.0], [102.947304, 24.0], [103.9086, 14.0], [116.048897, 17.0], [118.065002, 120.0], [128.044601, 20.0], [128.049301, 327.0], [129.056198, 16.0], [131.036407, 145.0], [144.044296, 999.0], [146.059906, 817.0], [146.937195, 37.0], [154.818298, 17.0], [172.039307, 130.0], [190.041397, 36.0], [190.050201, 739.0], [202.578995, 18.0], [233.945206, 20.0], [258.21579, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 624.4508 Da; putative annotation: N/A; putative formula: C38H60N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.549000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:662_SFG-GM_n:scan:4214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336771", "EXTRACTSCAN": "15232", "SCANS": "15232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7970000000-7e8c22dce6b852e6d288"}, "peaks": [[83.012901, 126.0], [85.028603, 34.0], [87.008003, 999.0], [88.011299, 60.0], [89.023499, 71.0], [91.711403, 25.0], [97.028702, 66.0], [100.0392, 53.0], [100.638901, 24.0], [101.023499, 107.0], [108.044502, 52.0], [109.028603, 65.0], [112.039597, 82.0], [113.023598, 119.0], [114.055298, 31.0], [115.002899, 44.0], [119.034203, 39.0], [125.257202, 27.0], [126.055397, 135.0], [138.055405, 67.0], [142.050201, 211.0], [143.033905, 36.0], [150.056198, 49.0], [152.995407, 42.0], [154.0504, 169.0], [168.065796, 93.0], [170.045105, 107.0], [185.541504, 29.0], [202.762497, 28.0], [203.241104, 28.0], [264.747101, 30.0], [278.393311, 29.0], [283.264191, 89.0], [290.056305, 20.0], [290.088013, 867.0], [291.090698, 176.0], [305.035797, 104.0], [409.766113, 35.0], [763.295593, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 623.842 Da; putative annotation: N/A; putative formula: C6H14O22P6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.941000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-GM_n:scan:3969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336772", "EXTRACTSCAN": "15233", "SCANS": "15233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-7950000000-9aa61aa716ff01bcea33"}, "peaks": [[81.033203, 20.0], [83.012901, 168.0], [85.028397, 37.0], [87.007896, 999.0], [87.013802, 19.0], [88.011101, 29.0], [89.0233, 64.0], [90.135201, 16.0], [96.044601, 28.0], [97.028397, 49.0], [98.059998, 39.0], [100.0392, 54.0], [101.023499, 96.0], [108.0448, 27.0], [109.028297, 60.0], [112.039497, 59.0], [113.023697, 115.0], [114.055, 30.0], [114.708801, 24.0], [115.0028, 23.0], [119.0336, 49.0], [122.059998, 17.0], [125.023499, 18.0], [126.055199, 138.0], [129.945099, 16.0], [131.034698, 18.0], [138.055298, 116.0], [140.069901, 21.0], [141.220398, 17.0], [142.050095, 231.0], [143.033798, 30.0], [150.054794, 54.0], [154.050201, 188.0], [168.065704, 93.0], [170.045303, 91.0], [179.056198, 23.0], [180.065796, 43.0], [184.061401, 21.0], [283.263611, 23.0], [290.049408, 25.0], [290.087799, 869.0], [290.125305, 35.0], [291.091797, 92.0], [305.017212, 29.0], [305.057709, 35.0], [588.75061, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380727-01_C23H32O6_(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid (delta mass: 920.9975 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1324.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_GA12_01_8209:scan:547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336773", "EXTRACTSCAN": "15234", "SCANS": "15234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-0390100000-dd92414b6e984bce6ace"}, "peaks": [[125.037804, 14.0], [136.269196, 12.0], [137.059296, 642.0], [137.329697, 11.0], [138.069794, 25.0], [166.133499, 14.0], [181.876999, 21.0], [183.7565, 11.0], [191.141098, 12.0], [201.129807, 11.0], [203.143005, 426.0], [204.110504, 11.0], [205.121796, 134.0], [206.167404, 11.0], [207.139404, 190.0], [208.135895, 17.0], [220.111694, 25.0], [221.111206, 15.0], [221.151093, 217.0], [222.165405, 21.0], [245.914505, 14.0], [247.138306, 23.0], [265.144592, 999.0], [266.149811, 96.0], [268.067596, 18.0], [308.049408, 12.0], [318.98941, 14.0], [337.048187, 11.0], [343.971313, 14.0], [366.9823, 12.0], [372.223297, 11.0], [403.21109, 358.0], [404.214905, 77.0], [405.209412, 21.0], [435.040405, 14.0], [564.304626, 22.0], [717.344299, 16.0], [734.335205, 16.0], [754.032776, 12.0], [759.084595, 10.0], [829.413513, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 105.0102 Da; putative annotation: N/A; putative formula: CH4N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_29RM_BESC-331-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run918:scan:1409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336774", "EXTRACTSCAN": "15235", "SCANS": "15235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kbk-3920000000-aeac333cfca777003537"}, "peaks": [[59.013599, 285.0], [71.013702, 155.0], [73.029297, 23.0], [83.013702, 26.0], [85.029404, 509.0], [87.008598, 13.0], [89.0243, 397.0], [101.0243, 193.0], [111.008698, 160.0], [113.024399, 145.0], [119.035004, 247.0], [119.050201, 26.0], [120.053497, 15.0], [121.029503, 143.0], [129.019302, 556.0], [131.034897, 33.0], [143.034897, 63.0], [145.029404, 35.0], [146.032898, 28.0], [147.045105, 999.0], [147.901596, 13.0], [147.910294, 22.0], [147.920303, 30.0], [147.929993, 22.0], [149.045395, 29.0], [161.045502, 129.0], [161.060898, 24.0], [163.0401, 65.0], [164.043396, 29.0], [165.044907, 29.0], [165.055603, 32.0], [173.500504, 19.0], [177.040894, 15.0], [179.056198, 236.0], [187.024796, 28.0], [189.055603, 14.0], [202.078796, 366.0], [202.101303, 37.0], [205.0354, 327.0], [205.047195, 15.0], [205.051407, 18.0], [207.056, 27.0], [235.061493, 40.0], [236.064896, 21.0], [237.066605, 92.0], [265.071991, 28.0], [266.075409, 14.0], [267.031311, 26.0], [267.077393, 112.0], [309.06131, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 184.0892 Da; putative annotation: N/A; putative formula: C13H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:6784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336775", "EXTRACTSCAN": "15236", "SCANS": "15236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2965000000-f13bb169ac09888d3823"}, "peaks": [[54.528, 18.0], [54.689098, 16.0], [57.034302, 65.0], [58.7658, 15.0], [61.988201, 25.0], [65.003304, 112.0], [69.336899, 106.0], [83.013603, 76.0], [90.036903, 18.0], [95.500397, 16.0], [102.123398, 21.0], [103.920097, 22.0], [107.014, 149.0], [117.034698, 24.0], [119.311401, 15.0], [123.045197, 37.0], [123.946098, 25.0], [125.0243, 233.0], [125.0606, 51.0], [125.096802, 25.0], [151.003693, 770.0], [151.013199, 19.0], [152.006805, 41.0], [155.258408, 17.0], [165.017197, 23.0], [169.014099, 35.0], [174.032303, 25.0], [177.018906, 24.0], [183.081406, 41.0], [185.060593, 42.0], [193.0867, 134.0], [201.072495, 28.0], [201.091904, 902.0], [202.094894, 101.0], [226.9534, 17.0], [229.086502, 37.0], [261.077911, 41.0], [264.787415, 19.0], [264.816803, 21.0], [266.985199, 27.0], [285.030487, 20.0], [339.351013, 20.0], [351.180603, 33.0], [353.102997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 558.0997 Da; putative annotation: N/A; putative formula: C30H24O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:3638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336776", "EXTRACTSCAN": "15237", "SCANS": "15237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5901100000-57260e777d0996892eb5"}, "peaks": [[55.012299, 46.0], [59.0144, 91.0], [71.012001, 137.0], [85.0289, 511.0], [87.008797, 182.0], [89.022003, 579.0], [89.268799, 39.0], [97.0242, 39.0], [99.005501, 39.0], [101.023697, 137.0], [102.673203, 39.0], [102.955299, 46.0], [111.006897, 46.0], [113.023804, 999.0], [113.448502, 39.0], [115.0392, 46.0], [117.014702, 39.0], [119.033096, 228.0], [125.031502, 39.0], [128.970306, 46.0], [131.035706, 137.0], [143.035995, 182.0], [149.035797, 91.0], [159.028793, 91.0], [161.046707, 137.0], [176.983505, 46.0], [179.055496, 228.0], [189.002594, 46.0], [216.984406, 46.0], [237.012299, 46.0], [309.016907, 46.0], [337.019287, 46.0], [349.007507, 46.0], [367.037994, 46.0], [369.057404, 46.0], [382.952301, 46.0], [397.053589, 46.0], [414.997894, 91.0], [430.957703, 46.0], [436.982788, 46.0], [442.990601, 46.0], [451.004089, 39.0], [457.083099, 39.0], [466.001801, 39.0], [480.973602, 39.0], [490.077789, 39.0], [497.012085, 39.0], [527.157715, 39.0], [613.997009, 39.0], [630.953308, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 25.9805 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No1_EtOH_62_1_740_sub:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336777", "EXTRACTSCAN": "15238", "SCANS": "15238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-ea5e1b3827e825a4f8b6"}, "peaks": [[68.668602, 157.0], [79.019302, 73.0], [97.029297, 125.0], [107.015099, 98.0], [109.608704, 109.0], [124.035202, 148.0], [125.0243, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorin (delta mass: 150.0314 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:1631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336778", "EXTRACTSCAN": "15239", "SCANS": "15239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-3900000000-e31c3179e3c43f027234"}, "peaks": [[53.397701, 82.0], [57.0345, 154.0], [60.2687, 79.0], [68.197304, 103.0], [81.034698, 220.0], [83.014, 240.0], [91.457901, 290.0], [91.464104, 333.0], [95.013702, 207.0], [97.029198, 99.0], [102.615402, 94.0], [107.050201, 118.0], [109.029297, 417.0], [123.045303, 266.0], [125.024696, 960.0], [133.459, 94.0], [137.023804, 239.0], [138.605499, 86.0], [146.329803, 96.0], [147.934799, 107.0], [149.024399, 205.0], [165.019897, 150.0], [167.034698, 177.0], [177.019806, 228.0], [179.035599, 163.0], [197.045807, 999.0], [307.349792, 103.0], [329.064209, 105.0], [355.822113, 112.0], [372.814911, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 239.0572 Da; putative annotation: N/A; putative formula: C8H10N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_25_HILICneg:scan:13753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336779", "EXTRACTSCAN": "15240", "SCANS": "15240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00al-4889000000-0a21337f3405e213874c"}, "peaks": [[59.013901, 290.0], [82.296402, 342.0], [89.024498, 426.0], [101.0243, 409.0], [113.025497, 288.0], [119.034798, 433.0], [143.723801, 277.0], [179.0569, 805.0], [201.468704, 260.0], [203.853195, 292.0], [213.662903, 255.0], [221.066895, 999.0], [222.072495, 284.0], [316.998413, 250.0], [341.110687, 444.0], [342.116913, 435.0], [383.11969, 611.0], [384.128113, 498.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_pool_2:scan:565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336780", "EXTRACTSCAN": "15241", "SCANS": "15241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1940500000-14f59b26ecca34e32711"}, "peaks": [[57.0336, 128.0], [67.355202, 45.0], [68.994698, 77.0], [99.044098, 127.0], [101.023499, 46.0], [112.984596, 303.0], [114.055, 133.0], [126.9524, 59.0], [134.035995, 333.0], [135.044205, 240.0], [148.292603, 37.0], [149.059692, 999.0], [162.054703, 144.0], [165.802399, 41.0], [175.038605, 57.0], [220.606201, 47.0], [248.115707, 39.0], [258.44989, 39.0], [274.095215, 182.0], [289.118286, 813.0], [290.122406, 99.0], [340.983398, 87.0], [374.715088, 44.0], [439.18631, 898.0], [440.188812, 164.0], [484.326996, 53.0], [484.990601, 84.0], [485.288788, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 39.9114 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.983000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096873_n:scan:123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336781", "EXTRACTSCAN": "15242", "SCANS": "15242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9700000000-9200d29b457df3d3e624"}, "peaks": [[57.0331, 29.0], [57.9743, 16.0], [59.012402, 169.0], [71.012398, 123.0], [72.9916, 143.0], [73.028099, 101.0], [74.960602, 28.0], [75.007301, 238.0], [78.957703, 999.0], [83.012398, 44.0], [85.028198, 142.0], [87.0075, 69.0], [89.023201, 84.0], [92.926804, 119.0], [94.923798, 170.0], [96.958801, 48.0], [96.9683, 19.0], [99.007401, 54.0], [99.0439, 35.0], [101.023102, 325.0], [102.955399, 24.0], [103.002403, 51.0], [105.017799, 32.0], [111.0438, 17.0], [113.023102, 73.0], [116.971199, 23.0], [129.018097, 50.0], [130.950699, 19.0], [131.033493, 67.0], [132.9664, 49.0], [136.032196, 26.0], [137.024399, 16.0], [141.018097, 26.0], [143.034103, 22.0], [145.013, 28.0], [146.865906, 17.0], [159.029205, 22.0], [161.007797, 26.0], [161.044296, 89.0], [162.838196, 210.0], [163.023895, 313.0], [163.060303, 506.0], [174.875595, 19.0], [185.867996, 25.0], [185.981201, 52.0], [203.991806, 16.0], [220.984497, 28.0], [221.003601, 16.0], [221.066406, 139.0], [221.1026, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 122.0374 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_110:scan:1773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336782", "EXTRACTSCAN": "15243", "SCANS": "15243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9700000000-0f4ca8e42b55a23f7dbd"}, "peaks": [[55.0079, 190.0], [57.033798, 677.0], [57.0397, 192.0], [59.012901, 999.0], [69.034302, 248.0], [71.012901, 282.0], [72.992104, 923.0], [73.028603, 544.0], [75.008102, 335.0], [79.9561, 269.0], [80.964203, 355.0], [85.028297, 397.0], [87.007301, 873.0], [87.044899, 378.0], [89.024101, 230.0], [95.049599, 254.0], [97.028397, 250.0], [99.0439, 470.0], [101.023804, 286.0], [109.065002, 412.0], [111.044098, 505.0], [113.023903, 354.0], [113.059402, 256.0], [115.0392, 302.0], [121.065002, 317.0], [125.024101, 218.0], [125.060501, 338.0], [127.038498, 225.0], [135.081604, 319.0], [137.059799, 346.0], [137.095993, 239.0], [139.039398, 323.0], [139.075394, 221.0], [149.095703, 283.0], [151.075302, 302.0], [165.091507, 275.0], [165.127502, 318.0], [175.627106, 211.0], [191.106598, 321.0], [209.1185, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 125.0213 Da; putative annotation: N/A; putative formula: C4H3N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336783", "EXTRACTSCAN": "15244", "SCANS": "15244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-9307000000-9a42a57bfbc7c8f6cdb7"}, "peaks": [[78.957497, 564.0], [96.967903, 577.0], [124.0056, 192.0], [138.978195, 29.0], [168.040604, 11.0], [198.999405, 154.0], [282.036407, 36.0], [300.046692, 999.0], [301.051392, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Acetylmorphine (delta mass: 164.0038 Da; putative annotation: N/A; putative formula: C7H4N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:9556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336784", "EXTRACTSCAN": "15245", "SCANS": "15245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0359000000-b453c7cf0be9ddaba0ca"}, "peaks": [[59.012402, 91.0], [70.176399, 15.0], [78.957199, 10.0], [114.981796, 271.0], [141.015106, 119.0], [152.993698, 30.0], [171.101196, 12.0], [219.822296, 31.0], [244.1362, 607.0], [245.138702, 17.0], [266.118286, 30.0], [326.138794, 999.0], [327.142212, 30.0], [348.120789, 39.0], [408.140411, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304734 Aristolochic acid C (delta mass: 92.0243 Da; putative annotation: N/A; putative formula: C2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_51:scan:44175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336785", "EXTRACTSCAN": "15246", "SCANS": "15246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0119000000-1558f9a15d3e2f2bab3b"}, "peaks": [[176.997604, 788.0], [283.289307, 64.0], [299.217712, 333.0], [299.811615, 339.0], [300.064789, 999.0], [326.028015, 589.0], [328.065186, 916.0], [372.053314, 442.0], [372.056396, 621.0], [373.053009, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 126.9119 Da; putative annotation: N/A; putative formula: H2NO-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_G:scan:98", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336786", "EXTRACTSCAN": "15247", "SCANS": "15247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-3900000000-6335a289e26ac990f904"}, "peaks": [[59.013199, 484.0], [71.013298, 401.0], [73.028801, 51.0], [85.029099, 90.0], [87.0084, 88.0], [89.024101, 999.0], [92.927803, 118.0], [94.924896, 151.0], [96.9599, 64.0], [97.040497, 158.0], [101.0243, 553.0], [102.956703, 188.0], [108.902, 635.0], [111.008904, 195.0], [112.8965, 70.0], [112.922997, 72.0], [113.024399, 223.0], [118.930801, 305.0], [119.035004, 208.0], [120.955002, 62.0], [122.952003, 62.0], [124.007401, 688.0], [126.003098, 51.0], [128.0354, 123.0], [128.892303, 215.0], [130.983597, 201.0], [131.034897, 244.0], [131.984802, 67.0], [132.981003, 195.0], [135.029907, 53.0], [138.921097, 124.0], [139.922607, 54.0], [140.918304, 218.0], [142.915207, 50.0], [143.034897, 53.0], [148.9496, 100.0], [149.045502, 458.0], [149.986694, 52.0], [157.036697, 132.0], [158.978806, 270.0], [159.979706, 97.0], [160.975906, 372.0], [170.961395, 100.0], [190.960602, 52.0], [191.020203, 143.0], [192.874802, 161.0], [196.061798, 83.0], [232.005798, 55.0], [239.076996, 102.0], [275.993408, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 125.0471 Da; putative annotation: N/A; putative formula: C6H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:3224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336787", "EXTRACTSCAN": "15248", "SCANS": "15248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p1-3900200000-a59660b900fc6cfa3242"}, "peaks": [[52.021099, 44.0], [59.0135, 179.0], [59.016102, 45.0], [71.013702, 190.0], [75.6157, 56.0], [81.034103, 54.0], [83.050102, 61.0], [83.988701, 56.0], [84.378403, 49.0], [85.029198, 185.0], [89.024399, 517.0], [98.061501, 63.0], [99.008598, 99.0], [101.0242, 189.0], [109.029503, 159.0], [113.0242, 131.0], [117.833702, 64.0], [119.034798, 303.0], [124.7799, 61.0], [127.0401, 999.0], [129.397797, 54.0], [137.208206, 63.0], [142.050797, 434.0], [145.050598, 715.0], [151.502197, 50.0], [151.5177, 56.0], [161.045303, 78.0], [179.056, 260.0], [242.613998, 64.0], [307.570312, 64.0], [422.793396, 64.0], [468.171814, 743.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 126.0212 Da; putative annotation: N/A; putative formula: C2H3N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:2669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336788", "EXTRACTSCAN": "15249", "SCANS": "15249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-3890000000-c0d8cdfa0f77a1083562"}, "peaks": [[89.0242, 535.0], [95.017403, 246.0], [125.029503, 282.0], [162.953201, 322.0], [177.020905, 168.0], [193.0504, 964.0], [207.072098, 544.0], [251.045593, 400.0], [251.061005, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 58.9823 Da; putative annotation: N/A; putative formula: CHNS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El15644_6:scan:5573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336789", "EXTRACTSCAN": "15250", "SCANS": "15250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vi-5900000000-9d7645f3f771419e9f21"}, "peaks": [[57.0336, 18.0], [59.012699, 240.0], [71.012703, 323.0], [72.991997, 69.0], [73.028397, 36.0], [74.023499, 23.0], [75.007698, 439.0], [75.012604, 17.0], [80.964104, 47.0], [81.033302, 17.0], [83.012703, 24.0], [85.028397, 164.0], [87.007698, 111.0], [88.039299, 20.0], [89.0233, 82.0], [96.044403, 27.0], [97.028198, 49.0], [99.007698, 127.0], [101.023399, 26.0], [104.034203, 16.0], [105.000504, 212.0], [111.007698, 31.0], [113.023499, 31.0], [115.002602, 999.0], [115.022102, 17.0], [116.006203, 32.0], [116.033997, 25.0], [117.018501, 24.0], [120.011398, 375.0], [120.021103, 20.0], [120.995598, 37.0], [125.023201, 154.0], [129.018295, 280.0], [131.033905, 29.0], [140.034393, 33.0], [141.018097, 45.0], [143.033798, 33.0], [148.990295, 151.0], [152.996307, 17.0], [159.0289, 89.0], [164.037704, 52.0], [174.022202, 19.0], [177.039505, 296.0], [192.0327, 80.0], [195.0504, 36.0], [201.039795, 50.0], [205.034897, 118.0], [216.989395, 36.0], [218.011703, 53.0], [236.023697, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 228.1374 Da; putative annotation: N/A; putative formula: C13H16N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336790", "EXTRACTSCAN": "15251", "SCANS": "15251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbc-2903200000-6675814fda624910e957"}, "peaks": [[50.370499, 14.0], [51.073799, 14.0], [59.012901, 98.0], [71.012901, 128.0], [73.028702, 23.0], [73.499397, 16.0], [81.033798, 25.0], [83.013, 138.0], [83.325897, 16.0], [85.028503, 35.0], [87.007896, 124.0], [89.023499, 133.0], [94.102203, 16.0], [94.105499, 15.0], [95.013, 28.0], [97.028503, 17.0], [99.044403, 17.0], [101.023598, 100.0], [101.059998, 747.0], [113.023598, 285.0], [115.0392, 18.0], [115.075699, 999.0], [115.684998, 16.0], [119.034302, 55.0], [123.591003, 18.0], [125.023697, 39.0], [129.018295, 17.0], [129.0914, 53.0], [131.034302, 29.0], [141.0177, 20.0], [142.367203, 14.0], [143.034302, 203.0], [157.086502, 18.0], [161.044907, 152.0], [165.246307, 15.0], [179.056, 125.0], [180.488602, 15.0], [192.149704, 15.0], [207.051102, 15.0], [234.414505, 15.0], [301.609802, 15.0], [305.088593, 34.0], [323.098389, 490.0], [329.285004, 17.0], [341.109009, 752.0], [407.156891, 103.0], [425.166809, 433.0], [439.182312, 273.0], [478.122803, 19.0], [523.239685, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 37.973 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_70:scan:1507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336791", "EXTRACTSCAN": "15252", "SCANS": "15252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0325190000-20e85c16408f682f031e"}, "peaks": [[161.035507, 446.0], [161.043594, 450.0], [161.047607, 514.0], [161.047607, 698.0], [161.047607, 712.0], [161.047607, 824.0], [179.058594, 720.0], [221.063004, 450.0], [221.065308, 532.0], [221.065308, 551.0], [281.082092, 415.0], [283.091492, 475.0], [283.094086, 502.0], [341.101715, 859.0], [341.104614, 433.0], [341.104614, 654.0], [341.110504, 729.0], [383.114807, 419.0], [383.117889, 446.0], [383.117889, 908.0], [383.121002, 532.0], [384.126099, 436.0], [385.123199, 462.0], [385.123199, 817.0], [425.122986, 458.0], [425.132812, 444.0], [425.132812, 444.0], [443.137085, 409.0], [503.157104, 590.0], [505.165497, 440.0], [545.146301, 886.0], [545.161072, 890.0], [545.164917, 398.0], [545.164917, 999.0], [545.172302, 506.0], [545.172302, 933.0], [545.176025, 415.0], [545.176025, 423.0], [545.176025, 436.0], [546.163208, 433.0], [546.170593, 458.0], [546.170593, 520.0], [547.173584, 859.0], [587.169128, 454.0], [587.169128, 737.0], [587.176819, 423.0], [587.184509, 415.0], [588.182007, 541.0], [605.195618, 467.0], [665.21051, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTITOL (delta mass: 44.0542 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:GS1-1-1-DI:scan:4163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336792", "EXTRACTSCAN": "15253", "SCANS": "15253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005i-4940000000-762a1d468a695b765fe4"}, "peaks": [[59.013699, 342.0], [71.013901, 284.0], [80.965103, 20.0], [87.008797, 31.0], [89.024399, 758.0], [92.928001, 53.0], [93.034599, 189.0], [95.014099, 16.0], [96.969597, 28.0], [99.081497, 21.0], [101.024498, 237.0], [104.953796, 20.0], [113.024597, 214.0], [119.034897, 320.0], [125.060799, 212.0], [125.097198, 22.0], [131.034805, 28.0], [137.024506, 85.0], [138.032303, 21.0], [143.034698, 66.0], [149.045395, 23.0], [151.016403, 40.0], [153.032104, 31.0], [156.925201, 120.0], [157.011795, 21.0], [157.123199, 18.0], [161.045593, 41.0], [163.051407, 41.0], [165.019196, 18.0], [166.063599, 21.0], [179.056, 194.0], [180.058197, 163.0], [181.014496, 178.0], [181.066193, 999.0], [181.087204, 27.0], [181.123199, 54.0], [181.159805, 137.0], [187.097504, 305.0], [189.076706, 16.0], [199.076599, 50.0], [225.003693, 836.0], [225.050903, 77.0], [225.056396, 190.0], [225.069, 17.0], [225.076202, 52.0], [225.090103, 294.0], [225.113693, 46.0], [225.149902, 235.0], [225.186203, 112.0], [225.222305, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 342.1157 Da; putative annotation: N/A; putative formula: C25H14N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_100RZM_GW-9591-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run516:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336793", "EXTRACTSCAN": "15254", "SCANS": "15254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0210090020-b01e9204ecce5004c099"}, "peaks": [[89.0243, 35.0], [101.024399, 25.0], [113.024399, 22.0], [119.035004, 20.0], [143.035095, 15.0], [161.0457, 40.0], [179.056198, 101.0], [202.078796, 80.0], [221.066803, 67.0], [323.098602, 13.0], [341.109009, 59.0], [503.161713, 999.0], [845.276611, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 944.5334 Da; putative annotation: N/A; putative formula: C48H80O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1123.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:1979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336794", "EXTRACTSCAN": "15255", "SCANS": "15255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m5o-8900100000-bcc16de09c0a7e89a79e"}, "peaks": [[51.916801, 240.0], [57.5714, 295.0], [59.012402, 999.0], [60.4384, 279.0], [71.012299, 843.0], [76.216301, 398.0], [84.032799, 322.0], [85.028099, 299.0], [87.352203, 414.0], [89.023003, 929.0], [97.151497, 362.0], [101.022903, 850.0], [109.678802, 332.0], [112.984497, 641.0], [131.033295, 989.0], [149.044296, 355.0], [161.044296, 427.0], [166.118698, 347.0], [191.055405, 748.0], [196.253204, 345.0], [198.044998, 377.0], [363.010193, 372.0], [427.264496, 333.0], [492.73819, 472.0], [898.562805, 423.0], [926.269226, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 262.0841 Da; putative annotation: N/A; putative formula: C14H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336795", "EXTRACTSCAN": "15256", "SCANS": "15256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-8920100000-d145773b582f2282f562"}, "peaks": [[55.017399, 33.0], [57.0331, 42.0], [59.012402, 597.0], [65.506897, 15.0], [67.436501, 14.0], [71.012398, 999.0], [72.845001, 13.0], [72.9916, 26.0], [73.028, 252.0], [79.7911, 14.0], [83.012398, 69.0], [85.028, 337.0], [85.701202, 14.0], [87.007599, 18.0], [89.017899, 32.0], [89.023003, 476.0], [91.864601, 27.0], [95.012398, 65.0], [99.007202, 119.0], [101.023003, 828.0], [113.023102, 547.0], [119.033798, 165.0], [119.048698, 65.0], [129.018906, 20.0], [133.027802, 19.0], [143.033401, 26.0], [145.028, 42.0], [159.028595, 39.0], [161.023407, 553.0], [161.044098, 287.0], [174.031204, 50.0], [175.038498, 81.0], [185.023804, 48.0], [189.018494, 494.0], [199.076004, 28.0], [203.034103, 122.0], [215.070099, 42.0], [217.464096, 19.0], [227.072693, 17.0], [243.065903, 232.0], [245.080902, 19.0], [261.076599, 366.0], [304.743195, 17.0], [307.425903, 18.0], [340.322113, 16.0], [405.121307, 21.0], [423.129395, 700.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 302.0996 Da; putative annotation: N/A; putative formula: C13H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:3270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336796", "EXTRACTSCAN": "15257", "SCANS": "15257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1940200000-7342fc5ec7c8aff34281"}, "peaks": [[58.005199, 11.0], [59.013199, 31.0], [67.018402, 67.0], [71.013298, 80.0], [72.9925, 14.0], [79.956902, 29.0], [83.013496, 20.0], [85.029297, 17.0], [89.0242, 26.0], [91.0187, 28.0], [95.013496, 46.0], [99.045097, 31.0], [101.024498, 18.0], [107.014, 14.0], [108.021599, 89.0], [109.029297, 85.0], [111.008698, 75.0], [113.024399, 37.0], [121.029503, 12.0], [123.008904, 109.0], [123.045097, 355.0], [124.016403, 29.0], [125.023903, 15.0], [137.0242, 11.0], [138.032303, 16.0], [139.003403, 12.0], [143.034698, 15.0], [145.029007, 20.0], [150.032303, 50.0], [151.003693, 261.0], [152.011505, 206.0], [153.019699, 18.0], [164.011505, 59.0], [165.019394, 31.0], [165.055298, 22.0], [166.0271, 351.0], [167.034897, 835.0], [179.034897, 21.0], [181.050598, 156.0], [194.022003, 307.0], [209.045502, 999.0], [239.056, 159.0], [254.042694, 14.0], [269.066406, 269.0], [294.052185, 13.0], [319.10321, 28.0], [400.643585, 11.0], [425.145813, 11.0], [469.079498, 62.0], [469.135315, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 4-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MS-ster-Brachy-3-414_IR02_068:scan:3050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336797", "EXTRACTSCAN": "15258", "SCANS": "15258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2229000000-42fb2f59f68f1ed0f5ac"}, "peaks": [[63.216301, 16.0], [79.382401, 18.0], [87.307602, 23.0], [96.216499, 22.0], [99.045097, 279.0], [101.024399, 95.0], [125.024597, 116.0], [143.034698, 31.0], [189.058899, 19.0], [207.087097, 164.0], [249.097397, 70.0], [289.129913, 25.0], [305.063995, 28.0], [310.526215, 21.0], [347.382507, 19.0], [351.129608, 999.0], [389.087006, 50.0], [449.109985, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380464-01!3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one (delta mass: 46.0073 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_GA7_01_8455:scan:269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336798", "EXTRACTSCAN": "15259", "SCANS": "15259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0053202900-75e9c0b3e82187d1fa6a"}, "peaks": [[151.003403, 19.0], [255.030807, 10.0], [271.022888, 74.0], [299.020203, 610.0], [300.028107, 191.0], [301.034698, 193.0], [462.082306, 270.0], [463.08609, 81.0], [609.14679, 329.0], [610.14917, 17.0], [771.2005, 999.0], [772.206787, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 768.4342 Da; putative annotation: N/A; putative formula: C37H70O12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_05-01:scan:1768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336799", "EXTRACTSCAN": "15260", "SCANS": "15260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9810000000-97d02f35a4d2e7f260f1"}, "peaks": [[50.241501, 115.0], [56.412601, 113.0], [58.884201, 115.0], [59.013199, 689.0], [59.926102, 125.0], [66.713203, 135.0], [68.414101, 102.0], [71.013298, 961.0], [72.645302, 112.0], [73.029099, 176.0], [85.029198, 309.0], [87.508598, 111.0], [89.024101, 415.0], [94.503799, 107.0], [101.0243, 999.0], [103.8274, 105.0], [104.426102, 118.0], [112.985603, 347.0], [113.024399, 469.0], [119.035004, 170.0], [126.147003, 117.0], [137.051804, 127.0], [143.034897, 229.0], [153.637695, 118.0], [159.030304, 143.0], [161.045502, 333.0], [172.839996, 119.0], [195.582199, 138.0], [205.050797, 122.0], [221.067093, 237.0], [278.857086, 130.0], [298.317596, 153.0], [342.438904, 117.0], [368.813507, 124.0], [425.241394, 134.0], [425.8862, 121.0], [505.640198, 188.0], [763.203796, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 50.9439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085632:QExHF03_HPLC_0000229:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336800", "EXTRACTSCAN": "15261", "SCANS": "15261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-6900000000-a3b8336a18bd4491ed50"}, "peaks": [[59.0135, 411.0], [71.013702, 323.0], [87.008797, 120.0], [89.024498, 999.0], [92.928101, 767.0], [94.925201, 532.0], [96.922203, 40.0], [101.024498, 322.0], [102.956902, 539.0], [103.920403, 134.0], [104.954002, 54.0], [111.008904, 153.0], [113.024597, 229.0], [119.035103, 500.0], [119.946999, 44.0], [122.894302, 288.0], [124.891296, 136.0], [143.035095, 117.0], [148.983398, 128.0], [154.928497, 50.0], [161.003799, 94.0], [166.949799, 161.0], [167.021194, 250.0], [179.056198, 262.0], [184.959793, 38.0], [188.998703, 796.0], [190.9944, 97.0], [208.640503, 198.0], [208.647293, 94.0], [208.651398, 49.0], [208.655701, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 47.1711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000800:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336801", "EXTRACTSCAN": "15262", "SCANS": "15262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2396000000-c25ac6e50b25ed23eb1f"}, "peaks": [[59.012501, 321.0], [60.0158, 17.0], [61.987, 59.0], [71.012497, 46.0], [78.957703, 14.0], [89.023003, 147.0], [101.023102, 57.0], [113.022903, 37.0], [119.033699, 67.0], [131.034393, 11.0], [141.015503, 217.0], [142.018906, 118.0], [143.034195, 20.0], [152.9944, 55.0], [161.045197, 69.0], [164.034393, 33.0], [179.054794, 206.0], [180.990601, 47.0], [186.112, 12.0], [228.065994, 16.0], [230.199402, 12.0], [278.219391, 10.0], [279.232513, 188.0], [280.235504, 888.0], [280.253113, 18.0], [283.242798, 15.0], [283.265594, 174.0], [284.247009, 74.0], [284.267609, 999.0], [306.252289, 36.0], [327.232391, 47.0], [328.237, 119.0], [328.28479, 77.0], [341.108704, 601.0], [342.112091, 113.0], [350.102509, 11.0], [360.12381, 11.0], [388.116913, 19.0], [388.156708, 431.0], [388.182098, 11.0], [388.253815, 196.0], [388.301788, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 817.6208 Da; putative annotation: N/A; putative formula: C49H75N11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "978.666000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_69_18:scan:7575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336802", "EXTRACTSCAN": "15263", "SCANS": "15263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hn0-6900000000-f1af917d851bd5728316"}, "peaks": [[71.0121, 751.0], [73.027901, 81.0], [78.506302, 38.0], [83.012398, 39.0], [85.028, 211.0], [89.022903, 901.0], [90.8797, 34.0], [92.926697, 45.0], [93.7883, 42.0], [96.923302, 133.0], [101.023003, 999.0], [102.965401, 34.0], [113.023003, 602.0], [114.0168, 40.0], [114.721001, 47.0], [119.033699, 788.0], [125.023003, 37.0], [129.537201, 38.0], [143.034103, 151.0], [157.884903, 37.0], [161.044693, 212.0], [179.055496, 228.0], [179.387604, 32.0], [184.998505, 36.0], [220.056305, 41.0], [221.066895, 58.0], [246.286102, 41.0], [273.117798, 37.0], [283.263214, 134.0], [308.295685, 81.0], [311.507507, 37.0], [341.092102, 41.0], [347.026611, 46.0], [366.19751, 42.0], [509.877808, 36.0], [512.079529, 40.0], [514.13031, 38.0], [656.866516, 37.0], [658.159973, 51.0], [853.575684, 42.0], [939.582886, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 381.2271 Da; putative annotation: N/A; putative formula: C20H35N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:4011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336803", "EXTRACTSCAN": "15264", "SCANS": "15264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0915160000-d3b7583238cdf69bc932"}, "peaks": [[95.014603, 50.0], [97.029999, 55.0], [101.024399, 164.0], [103.002899, 428.0], [113.0242, 834.0], [117.010902, 40.0], [119.0345, 159.0], [125.023399, 67.0], [131.034805, 282.0], [133.014603, 156.0], [143.037094, 48.0], [145.048004, 46.0], [149.047104, 366.0], [162.050705, 56.0], [163.027603, 53.0], [187.060394, 108.0], [193.035995, 460.0], [205.070694, 69.0], [206.128098, 49.0], [225.867706, 55.0], [257.066193, 49.0], [277.093811, 129.0], [278.098907, 47.0], [289.091003, 61.0], [301.091888, 49.0], [321.110992, 70.0], [337.113007, 632.0], [338.116913, 70.0], [339.12381, 40.0], [346.171112, 661.0], [346.676514, 206.0], [347.184509, 79.0], [391.302094, 39.0], [393.312103, 77.0], [409.13739, 46.0], [420.213409, 56.0], [455.316406, 380.0], [456.321899, 43.0], [500.235107, 68.0], [517.315979, 48.0], [518.317993, 47.0], [518.723999, 51.0], [527.260315, 43.0], [551.242615, 999.0], [551.420776, 51.0], [551.745483, 606.0], [552.007019, 43.0], [552.246216, 167.0], [552.748108, 77.0], [559.259583, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 500.3322 Da; putative annotation: N/A; putative formula: C23H44N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.368000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-3-Neg_01_5815:scan:5412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336804", "EXTRACTSCAN": "15265", "SCANS": "15265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0921315000-8085db7d26c22187cbff"}, "peaks": [[101.023399, 246.0], [103.001198, 377.0], [113.024399, 718.0], [113.0448, 115.0], [131.036194, 356.0], [166.981705, 246.0], [184.058701, 291.0], [185.808395, 120.0], [192.715103, 126.0], [193.034393, 693.0], [193.592194, 115.0], [194.036606, 281.0], [194.147507, 126.0], [197.411102, 120.0], [212.927902, 427.0], [226.322693, 120.0], [229.816605, 120.0], [246.384903, 141.0], [255.062607, 120.0], [289.359985, 120.0], [290.098297, 191.0], [300.234192, 120.0], [302.744904, 120.0], [329.829102, 166.0], [351.143402, 120.0], [351.371307, 105.0], [363.174896, 120.0], [403.808105, 105.0], [424.907898, 191.0], [430.924805, 291.0], [434.450104, 120.0], [462.822296, 161.0], [469.7901, 161.0], [485.3302, 271.0], [487.367798, 120.0], [506.213013, 241.0], [549.629822, 120.0], [551.947021, 115.0], [566.251709, 120.0], [580.066101, 120.0], [586.314392, 120.0], [621.176575, 181.0], [626.447021, 115.0], [631.375122, 105.0], [647.372192, 176.0], [674.274597, 276.0], [690.148315, 176.0], [693.249207, 236.0], [693.345398, 999.0], [693.395996, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 510.2586 Da; putative annotation: N/A; putative formula: C26H42N2O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_RA9_01_8259:scan:324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336805", "EXTRACTSCAN": "15266", "SCANS": "15266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2920003000-e571dc83c4660c1fbed6"}, "peaks": [[71.013702, 180.0], [73.028397, 101.0], [83.013, 49.0], [85.030899, 393.0], [87.007401, 68.0], [89.0271, 118.0], [97.033997, 50.0], [99.005402, 165.0], [101.024902, 600.0], [111.016502, 67.0], [112.014503, 83.0], [113.027496, 554.0], [115.037598, 60.0], [119.034599, 121.0], [129.018295, 60.0], [131.030197, 268.0], [139.005005, 172.0], [159.042297, 98.0], [161.043304, 999.0], [163.059799, 162.0], [179.057297, 231.0], [181.050293, 71.0], [182.058701, 62.0], [205.068802, 51.0], [221.067902, 488.0], [247.067703, 72.0], [263.075287, 107.0], [276.895905, 53.0], [297.644989, 54.0], [307.092407, 65.0], [323.084106, 49.0], [343.111389, 74.0], [468.809113, 79.0], [473.359192, 70.0], [501.374512, 45.0], [527.784424, 72.0], [587.630615, 45.0], [591.238525, 49.0], [611.226196, 45.0], [625.302002, 450.0], [625.766418, 75.0], [625.805725, 182.0], [633.322815, 84.0], [634.811829, 55.0], [647.269287, 95.0], [647.349182, 53.0], [647.808472, 154.0], [648.291321, 67.0], [671.187073, 49.0], [671.272888, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 446.24 Da; putative annotation: N/A; putative formula: C36H30O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_GE7_01_8430:scan:389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336806", "EXTRACTSCAN": "15267", "SCANS": "15267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-90d510c15f09ef7d24ec"}, "peaks": [[134.035004, 340.0], [149.041702, 39.0], [149.057205, 94.0], [160.011307, 261.0], [175.037598, 195.0], [193.047394, 999.0], [283.065613, 45.0], [339.013214, 17.0], [392.116089, 42.0], [502.792297, 18.0], [621.293213, 59.0], [639.262512, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 155.0579 Da; putative annotation: N/A; putative formula: C7H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10LM_BESC-133-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run62:scan:656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336807", "EXTRACTSCAN": "15268", "SCANS": "15268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-1802307f574128f29aa2"}, "peaks": [[111.044899, 11.0], [118.066299, 49.0], [124.040398, 21.0], [154.050507, 22.0], [155.035004, 11.0], [162.056107, 999.0], [176.035202, 47.0], [194.045898, 216.0], [299.103607, 13.0], [317.062988, 28.0], [317.115112, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dihydroxy-4-methylcoumarin (delta mass: 180.0786 Da; putative annotation: N/A; putative formula: C10H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336808", "EXTRACTSCAN": "15269", "SCANS": "15269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0829000000-cbc0bfec2eb2ab2f8ada"}, "peaks": [[79.055298, 16.0], [81.034599, 31.0], [97.065903, 28.0], [105.034599, 31.0], [119.050301, 72.0], [121.065903, 77.0], [123.045197, 60.0], [147.045197, 26.0], [149.024506, 22.0], [150.032303, 13.0], [161.060898, 12.0], [162.068695, 13.0], [163.0401, 32.0], [165.055801, 92.0], [173.024506, 14.0], [175.076599, 10.0], [177.019394, 101.0], [178.063705, 13.0], [188.048004, 71.0], [191.035004, 393.0], [201.091995, 10.0], [202.078796, 86.0], [202.095795, 20.0], [202.100601, 12.0], [203.071396, 29.0], [205.050705, 32.0], [206.058502, 47.0], [219.066498, 11.0], [225.092194, 11.0], [266.095215, 12.0], [279.066406, 14.0], [283.134003, 48.0], [287.09259, 15.0], [297.077087, 22.0], [327.123901, 999.0], [327.144104, 14.0], [327.159302, 13.0], [371.113708, 135.0], [371.150299, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 766.4152 Da; putative annotation: N/A; putative formula: C39H46N18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.461000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336809", "EXTRACTSCAN": "15270", "SCANS": "15270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9700000000-d94f3d3a161adf4dd410"}, "peaks": [[67.915703, 21.0], [69.033501, 35.0], [71.012901, 885.0], [72.991798, 49.0], [73.028397, 104.0], [83.012703, 85.0], [85.028702, 198.0], [85.600601, 22.0], [89.023499, 999.0], [89.0298, 41.0], [95.012901, 53.0], [95.3097, 21.0], [97.028397, 90.0], [99.0075, 26.0], [101.016403, 38.0], [101.023499, 453.0], [113.023499, 464.0], [119.033699, 104.0], [124.015701, 218.0], [125.023598, 182.0], [131.033905, 97.0], [142.026596, 24.0], [143.033997, 102.0], [145.056503, 22.0], [149.044601, 58.0], [160.614594, 22.0], [161.044998, 446.0], [179.055801, 67.0], [195.985001, 26.0], [202.540207, 22.0], [222.406204, 73.0], [236.216202, 24.0], [493.333313, 51.0], [503.52829, 25.0], [621.326599, 23.0], [679.405212, 42.0], [717.164185, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 590.3828 Da; putative annotation: N/A; putative formula: C35H58O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.439000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336810", "EXTRACTSCAN": "15271", "SCANS": "15271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9810000100-09deeaf1a6d449a7a502"}, "peaks": [[59.012901, 822.0], [71.012802, 638.0], [73.028297, 136.0], [80.123901, 49.0], [80.915901, 50.0], [83.012802, 100.0], [85.028397, 230.0], [87.007599, 70.0], [89.023399, 584.0], [89.195099, 48.0], [95.012604, 56.0], [98.803497, 43.0], [101.016502, 79.0], [101.023399, 999.0], [104.015701, 50.0], [113.023499, 510.0], [119.033798, 180.0], [126.9039, 104.0], [143.034103, 133.0], [161.044907, 390.0], [166.819397, 49.0], [179.055206, 88.0], [218.421204, 112.0], [218.447098, 389.0], [267.816315, 50.0], [279.256104, 49.0], [303.134003, 56.0], [303.169312, 56.0], [356.026093, 45.0], [396.620209, 49.0], [723.436584, 520.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 44.1715 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_0_1-neg:scan:21854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336811", "EXTRACTSCAN": "15272", "SCANS": "15272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xs-0940000000-b0f0d5540bc848e7637c"}, "peaks": [[83.058403, 12.0], [92.085403, 26.0], [108.100304, 15.0], [119.025902, 15.0], [125.036903, 34.0], [127.342903, 10.0], [139.198807, 57.0], [146.091599, 15.0], [148.218002, 34.0], [148.928802, 38.0], [151.165604, 24.0], [151.842896, 47.0], [152.949493, 71.0], [153.874207, 59.0], [165.192795, 22.0], [167.189301, 55.0], [169.015305, 714.0], [169.926697, 37.0], [170.846893, 52.0], [180.940796, 43.0], [185.112595, 17.0], [195.158493, 225.0], [195.9328, 28.0], [197.832001, 291.0], [213.185303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 574.2658 Da; putative annotation: N/A; putative formula: C26H43N2O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336812", "EXTRACTSCAN": "15273", "SCANS": "15273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9700022300-4c6d5926290d36b0fe3b"}, "peaks": [[59.014099, 870.0], [71.014099, 508.0], [73.030098, 202.0], [81.052696, 91.0], [85.0298, 180.0], [89.024696, 641.0], [101.025101, 618.0], [113.024803, 459.0], [119.035698, 392.0], [122.737801, 95.0], [143.036407, 166.0], [161.0457, 230.0], [179.0569, 157.0], [367.778595, 99.0], [480.935394, 95.0], [531.243713, 181.0], [549.260376, 384.0], [664.846619, 112.0], [693.30603, 500.0], [711.311829, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 596.5014 Da; putative annotation: N/A; putative formula: C36H68O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.547000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:3284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336813", "EXTRACTSCAN": "15274", "SCANS": "15274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1490000000-243667ddfa8dae830dcb"}, "peaks": [[50.805199, 11.0], [57.0541, 12.0], [59.0121, 73.0], [60.010101, 12.0], [71.012199, 96.0], [73.027802, 54.0], [77.224098, 15.0], [85.027901, 42.0], [95.012199, 18.0], [101.023003, 230.0], [108.758301, 15.0], [113.023003, 188.0], [118.941299, 16.0], [128.919296, 19.0], [160.266296, 16.0], [161.044296, 306.0], [162.705902, 19.0], [227.201096, 999.0], [235.084, 17.0], [244.826401, 16.0], [253.217697, 66.0], [255.232895, 410.0], [281.247986, 34.0], [332.1362, 18.0], [473.312286, 32.0], [501.345398, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORADRENALINE (delta mass: 163.4334 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S055:scan:6546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336814", "EXTRACTSCAN": "15275", "SCANS": "15275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0901000000-5fb05f462ea217549cc7"}, "peaks": [[123.057098, 999.0], [124.036903, 252.0], [150.054993, 554.0], [167.042206, 146.0], [175.025299, 449.0], [180.074097, 152.0], [326.089905, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 153.0788 Da; putative annotation: N/A; putative formula: C8H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_03160:scan:4049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336815", "EXTRACTSCAN": "15276", "SCANS": "15276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0902000000-5e5a6fa1499c16c77fa4"}, "peaks": [[96.959999, 12.0], [136.076706, 14.0], [152.071701, 23.0], [153.079605, 37.0], [160.040405, 26.0], [161.048203, 189.0], [162.056, 999.0], [164.035599, 13.0], [175.027695, 12.0], [176.035294, 14.0], [179.0383, 17.0], [192.029907, 17.0], [193.037796, 72.0], [194.045898, 48.0], [235.061295, 21.0], [285.12439, 92.0], [297.12439, 23.0], [315.041412, 17.0], [315.090393, 16.0], [315.135101, 427.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ascladiol Z (delta mass: 17.9973 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.40.HWS3_neg:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336816", "EXTRACTSCAN": "15277", "SCANS": "15277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-7900000000-1e611e86fad47e1cdb6c"}, "peaks": [[83.049599, 496.0], [93.033401, 746.0], [95.0093, 249.0], [99.009697, 462.0], [111.044899, 999.0], [111.080299, 300.0], [125.024597, 597.0], [137.024597, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309091 FA 18:2+2O (delta mass: 35.9758 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087690:DOM_Interlab-LC-MS_Lab20_A_Neg_MS2_rep3:scan:2219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336817", "EXTRACTSCAN": "15278", "SCANS": "15278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0119000000-1a8c86321f011e43cf9a"}, "peaks": [[139.112305, 15.0], [171.102097, 85.0], [173.411407, 25.0], [181.122406, 14.0], [185.117798, 22.0], [197.117706, 30.0], [199.132996, 20.0], [201.112305, 10.0], [211.133499, 45.0], [275.201508, 17.0], [291.195709, 20.0], [293.212006, 101.0], [311.22229, 999.0], [347.188385, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 366.1898 Da; putative annotation: N/A; putative formula: C17H34O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336818", "EXTRACTSCAN": "15279", "SCANS": "15279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9201050000-2b2fbbac1822c632fa8d"}, "peaks": [[55.018101, 46.0], [57.033699, 61.0], [59.013, 169.0], [61.028599, 24.0], [67.018097, 10.0], [68.997498, 20.0], [71.0131, 213.0], [72.9925, 221.0], [73.028603, 13.0], [75.008102, 376.0], [79.956596, 56.0], [85.028999, 289.0], [86.032402, 13.0], [87.008202, 35.0], [92.083603, 22.0], [93.034401, 12.0], [95.013496, 33.0], [96.959801, 128.0], [99.008499, 81.0], [101.0242, 120.0], [105.055496, 43.0], [113.024399, 133.0], [115.003799, 21.0], [117.019302, 24.0], [135.045197, 22.0], [144.0457, 11.0], [161.024704, 38.0], [167.038193, 59.0], [175.024094, 41.0], [212.003204, 22.0], [245.013107, 22.0], [339.16449, 10.0], [383.19281, 207.0], [384.196106, 36.0], [541.215271, 22.0], [559.224915, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 239.1312 Da; putative annotation: N/A; putative formula: C16H17NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_77_EMR_04_N-29_BP_Hilic_neg-EMR_04_N-29_BP:scan:1170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336819", "EXTRACTSCAN": "15280", "SCANS": "15280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-5893000000-8fa25c4f41912d97653a"}, "peaks": [[59.012299, 132.0], [71.012802, 170.0], [89.023102, 428.0], [113.025703, 161.0], [119.034103, 154.0], [149.045197, 258.0], [154.938507, 50.0], [161.0448, 51.0], [179.056503, 378.0], [188.092499, 138.0], [208.114304, 999.0], [208.126007, 247.0], [234.927597, 31.0], [255.233902, 32.0], [313.02301, 160.0], [369.993896, 116.0], [388.174011, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 61.9649 Da; putative annotation: N/A; putative formula: CH2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.951000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:10834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336820", "EXTRACTSCAN": "15281", "SCANS": "15281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3900000000-254b7dd62ec850f40152"}, "peaks": [[51.3881, 83.0], [57.375401, 81.0], [72.718803, 97.0], [83.936798, 81.0], [84.431702, 85.0], [84.438599, 75.0], [89.3564, 78.0], [90.006599, 103.0], [95.203102, 84.0], [104.917099, 84.0], [124.980003, 105.0], [125.983101, 433.0], [131.883194, 88.0], [132.826599, 92.0], [160.955704, 144.0], [161.960007, 999.0], [178.288498, 172.0], [197.876495, 93.0], [205.949402, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro-ferulic acid sulfate (delta mass: 196.4769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S032:scan:4219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336821", "EXTRACTSCAN": "15282", "SCANS": "15282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0390100000-c4d0aaf6272a0d0316c8"}, "peaks": [[109.014198, 32.0], [133.029694, 12.0], [135.046204, 54.0], [136.053299, 90.0], [138.031204, 36.0], [150.037292, 51.0], [165.054703, 66.0], [181.037598, 379.0], [195.067795, 279.0], [196.073898, 14.0], [197.065201, 29.0], [202.024704, 73.0], [204.985199, 30.0], [217.046204, 15.0], [241.972794, 112.0], [269.115112, 126.0], [272.08551, 103.0], [275.022186, 999.0], [276.048096, 26.0], [277.021393, 103.0], [283.078613, 69.0], [287.120087, 340.0], [293.036896, 158.0], [297.005096, 318.0], [303.070496, 90.0], [312.974609, 55.0], [393.084198, 61.0], [465.10791, 100.0], [466.105713, 67.0], [469.069, 179.0], [469.110413, 45.0], [471.092194, 90.0], [471.125885, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 152.0479 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_059:scan:1557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336822", "EXTRACTSCAN": "15283", "SCANS": "15283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9600000000-31dcb6d5c55c35ca1697"}, "peaks": [[56.904999, 201.0], [57.034, 483.0], [59.012798, 872.0], [67.401703, 189.0], [69.033997, 209.0], [71.012604, 446.0], [72.991798, 999.0], [73.028198, 713.0], [75.008102, 400.0], [79.9562, 241.0], [80.964302, 470.0], [83.049301, 352.0], [85.028, 647.0], [85.375198, 222.0], [87.0075, 742.0], [87.0439, 232.0], [95.048599, 339.0], [97.028198, 330.0], [97.065697, 368.0], [99.008102, 452.0], [99.0439, 431.0], [101.023003, 221.0], [109.064903, 408.0], [111.043297, 635.0], [113.023499, 490.0], [123.045403, 295.0], [125.0597, 594.0], [135.0802, 305.0], [137.058594, 522.0], [137.095001, 251.0], [139.037598, 300.0], [139.074493, 326.0], [146.448395, 223.0], [151.039993, 287.0], [151.074402, 521.0], [151.111496, 580.0], [153.054901, 308.0], [177.091003, 564.0], [239.089096, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 27.9932 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:blank:scan:2847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336823", "EXTRACTSCAN": "15284", "SCANS": "15284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-3900000000-77748fb15f78615983c5"}, "peaks": [[71.014099, 120.0], [75.009102, 94.0], [85.030296, 133.0], [90.934097, 414.0], [92.438301, 102.0], [99.009102, 145.0], [102.708397, 104.0], [129.019699, 911.0], [134.037506, 128.0], [147.029495, 999.0], [161.044296, 113.0], [193.070404, 150.0], [193.097595, 562.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3-Indolylmethylene)barbituric acid (delta mass: 99.0459 Da; putative annotation: N/A; putative formula: C8H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RM_GW-9591-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run996:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336824", "EXTRACTSCAN": "15285", "SCANS": "15285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0195000000-67c4392f5c324e040700"}, "peaks": [[174.031998, 14.0], [183.044998, 16.0], [197.061096, 49.0], [198.068604, 125.0], [210.068497, 97.0], [211.039505, 26.0], [223.076401, 19.0], [225.055603, 109.0], [226.063507, 119.0], [235.076401, 13.0], [239.071701, 21.0], [248.084595, 14.0], [249.092697, 25.0], [250.100403, 14.0], [253.050705, 88.0], [254.058502, 999.0], [263.10849, 22.0], [265.122803, 32.0], [266.058289, 54.0], [276.078308, 18.0], [279.067596, 25.0], [291.102905, 15.0], [292.0737, 16.0], [293.081512, 12.0], [294.089905, 11.0], [298.048096, 64.0], [309.113495, 51.0], [335.092987, 77.0], [353.102905, 906.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 46.0578 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:7762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336825", "EXTRACTSCAN": "15286", "SCANS": "15286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9807000000-0ca67556b3167053dd7d"}, "peaks": [[59.0131, 307.0], [59.013599, 471.0], [59.014, 486.0], [59.0144, 320.0], [71.013496, 231.0], [71.014099, 225.0], [87.006798, 187.0], [87.0075, 376.0], [87.008301, 575.0], [87.009102, 566.0], [87.009804, 363.0], [87.010597, 173.0], [89.023201, 332.0], [89.024002, 509.0], [89.024803, 497.0], [89.025597, 315.0], [99.924599, 171.0], [99.925598, 231.0], [99.926498, 190.0], [113.024597, 182.0], [113.060997, 170.0], [115.918602, 232.0], [115.9198, 379.0], [115.920998, 431.0], [115.922203, 298.0], [116.926498, 338.0], [116.927696, 536.0], [116.928902, 568.0], [116.930099, 375.0], [116.931297, 186.0], [119.035103, 198.0], [143.068893, 268.0], [143.070496, 406.0], [143.072098, 391.0], [143.073807, 246.0], [179.053604, 246.0], [179.055893, 334.0], [179.058197, 272.0], [341.099091, 228.0], [341.105103, 365.0], [341.111115, 385.0], [341.117004, 260.0], [343.134705, 204.0], [343.140686, 260.0], [343.14679, 197.0], [387.189697, 457.0], [387.196991, 789.0], [387.204193, 999.0], [387.211395, 743.0], [387.218597, 409.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HexCer(18:1_24:0) - N-[3-hydroxy-1-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracosanamide (delta mass: 46.0063 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.689000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_2:scan:6649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336826", "EXTRACTSCAN": "15287", "SCANS": "15287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0300009150-b90928f923b67bf1c4b1"}, "peaks": [[90.073402, 14.0], [90.079002, 11.0], [101.017502, 10.0], [101.024101, 134.0], [113.024101, 81.0], [119.034599, 91.0], [131.034302, 15.0], [143.035004, 27.0], [161.045303, 33.0], [173.4133, 12.0], [179.056, 45.0], [202.078796, 71.0], [305.250214, 12.0], [366.37381, 10.0], [367.358795, 41.0], [392.391815, 17.0], [600.609619, 13.0], [630.617676, 20.0], [648.629883, 999.0], [649.630371, 24.0], [796.638489, 154.0], [797.650879, 18.0], [810.536804, 30.0], [810.682007, 639.0], [811.684082, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 267.1178 Da; putative annotation: N/A; putative formula: C17H18NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:7101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336827", "EXTRACTSCAN": "15288", "SCANS": "15288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0201-1910100000-3a35998f1853ecdf1244"}, "peaks": [[59.0182, 72.0], [60.016998, 62.0], [73.034103, 68.0], [74.033997, 115.0], [89.0271, 340.0], [90.030899, 89.0], [101.021698, 81.0], [101.027, 54.0], [101.031799, 121.0], [113.025101, 170.0], [114.028801, 86.0], [119.034599, 392.0], [119.040298, 146.0], [120.042198, 234.0], [131.033798, 61.0], [143.036606, 96.0], [144.033005, 64.0], [149.043503, 65.0], [161.045105, 390.0], [162.058807, 102.0], [179.055099, 999.0], [180.061096, 394.0], [221.070404, 278.0], [222.059692, 40.0], [253.065399, 85.0], [402.155487, 107.0], [446.140594, 56.0], [446.185303, 282.0], [446.242615, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propane-1,2,3-tricarboxylic acid - 40.0 eV (delta mass: 175.6529 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.678000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:12139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336828", "EXTRACTSCAN": "15289", "SCANS": "15289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vi-6900000000-5069e74097d43b9d994e"}, "peaks": [[59.016701, 35.0], [67.020699, 20.0], [68.823097, 17.0], [69.000801, 33.0], [69.037003, 999.0], [69.062103, 47.0], [70.036903, 21.0], [71.016701, 110.0], [85.033203, 26.0], [86.064796, 21.0], [86.074501, 16.0], [87.0466, 238.0], [95.0121, 57.0], [98.005898, 28.0], [113.025002, 798.0], [113.050598, 34.0], [114.028, 23.0], [115.001297, 36.0], [121.0616, 31.0], [125.099098, 31.0], [131.0354, 161.0], [139.117599, 23.0], [145.064606, 13.0], [147.068405, 10.0], [147.080902, 52.0], [149.0858, 15.0], [157.013901, 748.0], [158.0242, 18.0], [165.125305, 14.0], [183.136597, 19.0], [191.069397, 31.0], [192.486893, 12.0], [193.085205, 100.0], [197.156693, 16.0], [209.143997, 16.0], [288.184814, 19.0], [289.186188, 26.0], [289.220093, 31.0], [333.218689, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTITOL (delta mass: 98.0368 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336829", "EXTRACTSCAN": "15290", "SCANS": "15290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9530000000-cb5c5f7a6e56cd947c14"}, "peaks": [[56.5159, 44.0], [57.0336, 96.0], [59.012798, 492.0], [67.017899, 75.0], [69.033501, 214.0], [71.012901, 304.0], [72.992203, 119.0], [73.028503, 410.0], [75.007599, 243.0], [78.984901, 93.0], [81.033699, 88.0], [83.012901, 217.0], [83.049103, 75.0], [84.020897, 61.0], [85.028297, 351.0], [87.007896, 222.0], [87.044502, 130.0], [89.023201, 130.0], [97.028702, 170.0], [99.0075, 99.0], [99.044403, 143.0], [101.023399, 361.0], [105.928101, 47.0], [109.028801, 93.0], [111.008102, 92.0], [111.0439, 127.0], [113.023697, 121.0], [115.038902, 249.0], [123.044601, 97.0], [125.023903, 74.0], [127.039398, 90.0], [129.018707, 133.0], [129.055206, 73.0], [133.049896, 51.0], [140.046707, 47.0], [141.054901, 55.0], [143.034195, 84.0], [145.049896, 123.0], [153.055603, 73.0], [155.070496, 58.0], [159.065399, 70.0], [192.102493, 69.0], [195.932098, 43.0], [203.092102, 82.0], [217.098099, 67.0], [222.996902, 121.0], [223.021606, 78.0], [235.109894, 129.0], [261.096313, 111.0], [279.107605, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 59.037 Da; putative annotation: N/A; putative formula: C2H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:2680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336830", "EXTRACTSCAN": "15291", "SCANS": "15291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-60362ade7b531190bc94"}, "peaks": [[92.0513, 21.0], [116.051498, 21.0], [118.067299, 165.0], [128.051102, 212.0], [131.037903, 155.0], [144.045105, 999.0], [146.060806, 564.0], [169.096802, 20.0], [172.038895, 118.0], [190.049194, 717.0], [249.089294, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 230.0508 Da; putative annotation: N/A; putative formula: C4H6N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336831", "EXTRACTSCAN": "15292", "SCANS": "15292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-2b33dcde0245e90412ee"}, "peaks": [[61.9641, 13.0], [84.291801, 12.0], [106.769203, 13.0], [134.037796, 152.0], [149.061493, 211.0], [149.467499, 12.0], [178.027802, 87.0], [193.027802, 18.0], [193.051498, 999.0], [193.074005, 29.0], [195.5858, 13.0], [199.134399, 20.0], [199.354202, 14.0], [243.125793, 15.0], [277.6763, 14.0], [284.852814, 14.0], [423.092987, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxycinnamic acid (delta mass: 43.9902 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:4086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336832", "EXTRACTSCAN": "15293", "SCANS": "15293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9247000000-86741c36fbf86cc5dbb6"}, "peaks": [[73.029404, 462.0], [78.9189, 283.0], [78.959099, 178.0], [79.957298, 358.0], [80.965202, 868.0], [83.118301, 116.0], [88.424698, 116.0], [96.959999, 257.0], [96.969597, 197.0], [96.997002, 121.0], [98.057899, 136.0], [105.043098, 146.0], [112.218597, 132.0], [127.971603, 160.0], [140.996002, 166.0], [171.723099, 129.0], [176.615005, 116.0], [201.181503, 122.0], [219.007202, 556.0], [221.370605, 246.0], [239.013702, 268.0], [259.019989, 159.0], [275.202515, 122.0], [287.165314, 221.0], [302.206512, 133.0], [319.191986, 155.0], [331.191589, 138.0], [363.110809, 279.0], [363.146088, 378.0], [363.181793, 391.0], [363.218109, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 391.1871 Da; putative annotation: N/A; putative formula: C16H30N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:3923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336833", "EXTRACTSCAN": "15294", "SCANS": "15294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-3970000000-ebbbc279378601c7bc45"}, "peaks": [[59.013199, 85.0], [71.013298, 125.0], [89.024101, 271.0], [101.0242, 75.0], [113.0243, 69.0], [119.034897, 131.0], [122.085503, 524.0], [123.045197, 13.0], [131.034698, 17.0], [143.034897, 21.0], [161.045593, 42.0], [179.056, 242.0], [285.097809, 999.0], [447.151001, 116.0], [570.243225, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 269.1431 Da; putative annotation: Etodolac; putative formula: C17H19NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336834", "EXTRACTSCAN": "15295", "SCANS": "15295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5290000000-f11f9f6424e92570f7d4"}, "peaks": [[55.017899, 29.0], [57.033798, 50.0], [59.013, 241.0], [61.987499, 23.0], [67.017899, 12.0], [68.994698, 20.0], [71.013199, 258.0], [72.9925, 129.0], [73.028702, 24.0], [75.008102, 128.0], [83.013199, 19.0], [85.028999, 311.0], [86.032303, 12.0], [87.008301, 67.0], [89.023903, 38.0], [95.013603, 72.0], [99.008499, 96.0], [101.023903, 11.0], [103.003304, 41.0], [113.024498, 367.0], [114.028, 11.0], [115.003304, 11.0], [117.018997, 23.0], [129.019104, 12.0], [175.024796, 128.0], [184.112595, 27.0], [185.084702, 11.0], [193.035599, 92.0], [196.113007, 27.0], [197.121307, 95.0], [210.128693, 20.0], [212.144501, 999.0], [213.147797, 168.0], [229.110794, 39.0], [242.155106, 401.0], [243.159103, 75.0], [286.144989, 781.0], [287.14801, 151.0], [287.221405, 10.0], [393.263794, 22.0], [461.243011, 12.0], [462.175507, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 116.0117 Da; putative annotation: L-(?)-Malic acid - 30.0 eV; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336835", "EXTRACTSCAN": "15296", "SCANS": "15296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-976e913e4764dfbaaea6"}, "peaks": [[59.013, 85.0], [71.013496, 423.0], [72.992302, 18.0], [89.024002, 114.0], [101.0242, 45.0], [113.024399, 38.0], [115.003502, 999.0], [119.034599, 36.0], [161.046295, 13.0], [179.055298, 35.0], [341.111511, 120.0], [457.123413, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 160.0371 Da; putative annotation: D-Gluconic acid, .delta.-lactone; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:2068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336836", "EXTRACTSCAN": "15297", "SCANS": "15297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-722efd962720657ad0b3"}, "peaks": [[59.0131, 55.0], [71.013, 324.0], [73.028702, 110.0], [83.013, 42.0], [85.028603, 178.0], [87.008102, 13.0], [89.023697, 12.0], [95.012901, 35.0], [97.029099, 17.0], [99.007896, 37.0], [101.023499, 217.0], [113.023399, 999.0], [113.0327, 16.0], [113.0373, 20.0], [114.026901, 22.0], [125.023102, 11.0], [143.033707, 22.0], [159.028595, 60.0], [161.029602, 15.0], [161.044403, 407.0], [162.047806, 15.0], [173.536301, 68.0], [173.554504, 16.0], [275.041412, 13.0], [275.075897, 381.0], [276.079315, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 226.0244 Da; putative annotation: N/A; putative formula: C6H11O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336837", "EXTRACTSCAN": "15298", "SCANS": "15298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-3940000000-f20dce71cb9cf9ca874c"}, "peaks": [[56.275799, 44.0], [59.013401, 80.0], [62.156502, 49.0], [71.013603, 118.0], [73.028999, 54.0], [78.4468, 66.0], [83.067596, 44.0], [89.024399, 362.0], [97.029602, 256.0], [101.0242, 405.0], [111.401604, 53.0], [113.024597, 60.0], [115.0401, 118.0], [119.0345, 141.0], [143.035004, 639.0], [159.505905, 53.0], [161.045898, 165.0], [179.056198, 442.0], [189.040497, 501.0], [200.406097, 57.0], [201.850098, 58.0], [221.066605, 999.0], [263.077087, 68.0], [289.520508, 60.0], [309.08371, 181.0], [405.07959, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 738.3967 Da; putative annotation: N/A; putative formula: C39H50N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.442000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336838", "EXTRACTSCAN": "15299", "SCANS": "15299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f83-2920000030-e01e318bcef873464139"}, "peaks": [[71.012604, 296.0], [87.043701, 178.0], [89.023102, 426.0], [101.0233, 349.0], [101.059303, 217.0], [103.931702, 43.0], [113.023003, 119.0], [119.340599, 44.0], [130.786407, 47.0], [131.033905, 495.0], [142.125107, 38.0], [149.044495, 397.0], [161.044205, 45.0], [164.908997, 39.0], [185.137604, 39.0], [187.304001, 41.0], [191.055496, 797.0], [218.326508, 49.0], [230.555496, 43.0], [253.216904, 189.0], [263.077606, 73.0], [273.528992, 44.0], [281.088501, 294.0], [301.729187, 42.0], [465.199493, 115.0], [550.17627, 41.0], [701.412109, 146.0], [887.443115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 632.3569 Da; putative annotation: N/A; putative formula: C36H56O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336839", "EXTRACTSCAN": "15300", "SCANS": "15300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-6910000400-5f9e98f9fd6dff886d21"}, "peaks": [[57.740799, 69.0], [59.012402, 302.0], [71.012604, 336.0], [73.028, 204.0], [89.023003, 419.0], [96.999496, 143.0], [101.017303, 83.0], [101.023201, 999.0], [103.039001, 116.0], [113.0233, 190.0], [119.033798, 135.0], [143.033798, 198.0], [161.044296, 227.0], [163.059799, 169.0], [197.380707, 67.0], [205.071701, 197.0], [239.034805, 66.0], [247.081604, 111.0], [278.799194, 72.0], [745.202271, 72.0], [765.408508, 987.0], [811.402405, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 1230.3862 Da; putative annotation: N/A; putative formula: C90H50N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1423.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_RG12_01_3194:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336840", "EXTRACTSCAN": "15301", "SCANS": "15301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0902000000-a59b976dd8cb04974efd"}, "peaks": [[87.001099, 23.0], [134.034897, 86.0], [147.832001, 29.0], [149.060196, 239.0], [150.062302, 38.0], [153.469193, 18.0], [191.066101, 49.0], [193.049896, 999.0], [194.053207, 81.0], [195.718597, 22.0], [216.037506, 44.0], [355.099701, 323.0], [356.104309, 32.0], [409.027893, 33.0], [711.208496, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 132.0377 Da; putative annotation: N/A; putative formula: C4H10N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S1_W1:scan:841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336841", "EXTRACTSCAN": "15302", "SCANS": "15302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-6950000000-b0f621a68f232c4796d9"}, "peaks": [[57.0359, 104.0], [71.014397, 464.0], [73.0298, 59.0], [85.029404, 476.0], [113.025497, 732.0], [131.074905, 79.0], [143.038895, 165.0], [161.0448, 568.0], [233.063797, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309078 FA 18:3+1O (delta mass: 294.2192 Da; putative annotation: N/A; putative formula: C18H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.431000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:12732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336842", "EXTRACTSCAN": "15303", "SCANS": "15303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-e88354b29a4187a9ab57"}, "peaks": [[109.065598, 17.0], [121.102097, 27.0], [171.102493, 54.0], [182.131104, 13.0], [183.138901, 252.0], [184.142105, 25.0], [211.133804, 71.0], [231.211807, 14.0], [265.217102, 11.0], [275.201508, 176.0], [276.204987, 35.0], [293.212189, 999.0], [294.215515, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 314.0076 Da; putative annotation: N/A; putative formula: C8H16N2O3P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:7958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336843", "EXTRACTSCAN": "15304", "SCANS": "15304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uds-5934100000-cd15d0cdc4004cb720fb"}, "peaks": [[59.0131, 196.0], [60.016499, 34.0], [60.210602, 35.0], [61.075199, 30.0], [63.4263, 34.0], [71.013298, 227.0], [72.016701, 47.0], [74.402397, 31.0], [84.100899, 40.0], [85.029099, 39.0], [89.024101, 677.0], [90.027496, 155.0], [91.912598, 61.0], [91.914902, 44.0], [94.314301, 33.0], [101.0243, 292.0], [102.027603, 47.0], [104.971703, 35.0], [107.120399, 33.0], [112.249298, 33.0], [112.985703, 38.0], [113.0243, 109.0], [114.138199, 35.0], [119.035004, 87.0], [119.049896, 46.0], [123.008797, 134.0], [125.024399, 278.0], [131.034897, 146.0], [131.706894, 35.0], [132.038605, 53.0], [141.018997, 40.0], [145.309601, 39.0], [145.559494, 36.0], [149.045502, 238.0], [150.049103, 87.0], [166.998795, 59.0], [168.428696, 35.0], [169.014099, 604.0], [170.0177, 41.0], [177.019302, 41.0], [191.055893, 58.0], [248.128799, 38.0], [273.005188, 41.0], [275.019592, 54.0], [299.990997, 860.0], [300.007904, 52.0], [300.998505, 999.0], [301.071808, 161.0], [302.002197, 131.0], [463.051605, 427.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 609.4288 Da; putative annotation: N/A; putative formula: C32H59N5O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.528000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:625_SFG-GM_n:scan:3571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336844", "EXTRACTSCAN": "15305", "SCANS": "15305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7960000000-dbacf2d6d6ff961d9f3d"}, "peaks": [[83.013, 146.0], [85.028702, 27.0], [87.007896, 938.0], [87.013901, 46.0], [89.023598, 75.0], [92.499702, 18.0], [96.044502, 19.0], [97.028603, 53.0], [98.0597, 19.0], [100.039398, 66.0], [101.023697, 97.0], [108.044296, 27.0], [109.028603, 55.0], [112.039703, 60.0], [113.023598, 141.0], [114.055397, 33.0], [115.002899, 22.0], [119.034401, 50.0], [122.060402, 19.0], [123.043999, 21.0], [126.055298, 147.0], [138.055099, 84.0], [139.039703, 18.0], [140.070999, 33.0], [142.050003, 199.0], [143.034103, 44.0], [143.052597, 18.0], [150.054794, 34.0], [152.994598, 20.0], [154.050201, 204.0], [166.050598, 18.0], [168.065903, 107.0], [170.045303, 113.0], [179.055099, 27.0], [180.065598, 34.0], [184.060104, 24.0], [202.071106, 21.0], [240.719894, 19.0], [241.011505, 61.0], [255.232803, 47.0], [272.077087, 22.0], [290.059998, 19.0], [290.087799, 999.0], [290.125092, 38.0], [291.091614, 83.0], [303.233612, 51.0], [305.031189, 40.0], [364.127289, 20.0], [391.224701, 41.0], [564.533325, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 124.0645 Da; putative annotation: N/A; putative formula: C6H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336845", "EXTRACTSCAN": "15306", "SCANS": "15306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-8911000000-d7a3fcd31a64cefea3bc"}, "peaks": [[55.587601, 120.0], [59.012901, 448.0], [71.012802, 501.0], [78.957901, 288.0], [85.4478, 110.0], [89.023399, 999.0], [91.977699, 122.0], [101.023598, 286.0], [119.034302, 161.0], [125.035004, 265.0], [128.034393, 992.0], [130.6586, 106.0], [130.846298, 119.0], [141.065994, 341.0], [146.045502, 119.0], [149.044296, 138.0], [165.384903, 122.0], [213.087601, 217.0], [221.773605, 141.0], [272.498505, 115.0], [303.1409, 157.0], [349.14801, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 202.0482 Da; putative annotation: N/A; putative formula: C9H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336846", "EXTRACTSCAN": "15307", "SCANS": "15307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9812000000-49ed9616da6a63a77cf7"}, "peaks": [[56.237301, 108.0], [59.012798, 953.0], [61.9874, 133.0], [62.012798, 134.0], [68.279099, 118.0], [71.012802, 903.0], [73.028503, 334.0], [85.028397, 337.0], [87.007401, 146.0], [87.944, 136.0], [88.039597, 135.0], [89.023399, 811.0], [99.007896, 145.0], [101.023499, 999.0], [101.329201, 123.0], [113.023598, 680.0], [114.054901, 322.0], [114.4562, 118.0], [119.033997, 282.0], [128.034103, 228.0], [131.033905, 225.0], [138.275101, 131.0], [159.064896, 173.0], [161.0448, 755.0], [173.005707, 123.0], [219.083694, 171.0], [249.0979, 275.0], [253.082596, 151.0], [306.202393, 175.0], [357.709106, 138.0], [381.135498, 512.0], [381.180511, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 704.2192 Da; putative annotation: N/A; putative formula: C40H36N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:6943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336847", "EXTRACTSCAN": "15308", "SCANS": "15308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02d3-2922000000-9104fdc495a9cfe8733a"}, "peaks": [[68.554802, 85.0], [71.012901, 280.0], [85.028297, 155.0], [89.0233, 515.0], [101.023697, 216.0], [106.235703, 87.0], [112.066902, 85.0], [112.436699, 95.0], [113.023499, 641.0], [121.031097, 96.0], [128.034805, 99.0], [131.034195, 999.0], [145.132599, 92.0], [149.045303, 442.0], [149.986298, 95.0], [170.187103, 103.0], [175.039505, 266.0], [188.020599, 88.0], [193.050201, 608.0], [211.949005, 97.0], [221.931503, 185.0], [235.062698, 157.0], [265.072296, 737.0], [307.081604, 157.0], [325.052704, 157.0], [325.091797, 638.0], [377.231812, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Securiterpenoside (delta mass: 921.0375 Da; putative annotation: N/A; putative formula: C51H27N3O3S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1198.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336848", "EXTRACTSCAN": "15309", "SCANS": "15309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1590000000-ff7a35e291c440c6f161"}, "peaks": [[89.022499, 135.0], [89.0541, 10.0], [101.022697, 142.0], [113.024498, 89.0], [119.034798, 221.0], [125.0224, 21.0], [131.039703, 26.0], [149.0401, 41.0], [157.914902, 27.0], [170.983597, 54.0], [179.071793, 33.0], [197.024994, 27.0], [277.091888, 999.0], [278.096191, 38.0], [393.051208, 25.0], [456.982086, 18.0], [459.083191, 30.0], [491.020203, 14.0], [504.983307, 15.0], [599.162109, 21.0], [643.127319, 18.0], [921.196594, 21.0], [939.145386, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 350.2451 Da; putative annotation: N/A; putative formula: C15H35N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:12078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336849", "EXTRACTSCAN": "15310", "SCANS": "15310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-7901000000-a03b821eccc3c3ee8029"}, "peaks": [[50.998402, 191.0], [51.004398, 210.0], [51.394798, 190.0], [51.766998, 173.0], [52.991798, 211.0], [55.424301, 209.0], [57.034, 220.0], [57.762699, 207.0], [58.851299, 253.0], [59.013302, 944.0], [71.013496, 999.0], [76.177299, 210.0], [77.541199, 237.0], [84.379303, 254.0], [85.029297, 373.0], [88.053703, 203.0], [89.0243, 926.0], [91.914703, 245.0], [92.751999, 237.0], [97.979897, 229.0], [100.688599, 274.0], [101.024498, 940.0], [109.329102, 250.0], [111.701698, 274.0], [112.985901, 987.0], [113.024597, 939.0], [115.537697, 222.0], [119.035004, 305.0], [121.265701, 201.0], [125.029503, 287.0], [142.192001, 253.0], [146.938797, 724.0], [161.045502, 353.0], [169.014008, 382.0], [170.698303, 241.0], [174.619904, 250.0], [174.956299, 354.0], [190.928894, 518.0], [197.671707, 249.0], [317.449188, 279.0], [317.475891, 302.0], [373.592285, 317.0], [443.93689, 282.0], [483.297302, 341.0], [502.631989, 285.0], [507.778992, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 248.1051 Da; putative annotation: N/A; putative formula: C14H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336850", "EXTRACTSCAN": "15311", "SCANS": "15311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9830200000-88935246296f92d960c6"}, "peaks": [[57.0336, 232.0], [59.012798, 730.0], [69.033501, 241.0], [71.012901, 425.0], [72.991898, 999.0], [73.028397, 582.0], [75.007698, 469.0], [83.048897, 243.0], [85.028603, 405.0], [87.007896, 770.0], [87.577797, 219.0], [93.033699, 220.0], [95.048897, 439.0], [97.028603, 371.0], [99.007698, 259.0], [99.043999, 243.0], [101.023499, 344.0], [111.044296, 398.0], [112.984398, 223.0], [113.023804, 292.0], [121.064796, 236.0], [123.044502, 454.0], [124.0401, 223.0], [125.023903, 267.0], [125.059502, 343.0], [127.0392, 243.0], [129.054993, 242.0], [137.059006, 275.0], [139.039795, 226.0], [149.060394, 422.0], [149.097198, 276.0], [151.076294, 374.0], [161.096405, 323.0], [163.075394, 303.0], [175.039993, 261.0], [175.075897, 349.0], [177.092102, 239.0], [189.091202, 221.0], [203.106995, 263.0], [205.0858, 261.0], [215.107101, 255.0], [217.122803, 260.0], [220.192307, 717.0], [220.218307, 474.0], [247.097198, 225.0], [303.145111, 227.0], [353.120911, 251.0], [378.02179, 223.0], [441.106506, 860.0], [441.139587, 853.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic acid (delta mass: 666.1096 Da; putative annotation: N/A; putative formula: C22H32N6O10P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:7675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336851", "EXTRACTSCAN": "15312", "SCANS": "15312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v01-0693000000-3541cd28e4d5def7ac01"}, "peaks": [[71.013199, 34.0], [91.914299, 66.0], [95.013397, 37.0], [113.0242, 52.0], [123.008698, 175.0], [124.9879, 48.0], [125.024101, 396.0], [148.731003, 38.0], [151.003601, 34.0], [157.014404, 44.0], [163.0401, 45.0], [166.998398, 96.0], [168.0065, 49.0], [169.014008, 901.0], [173.045303, 37.0], [175.0401, 54.0], [185.009293, 72.0], [191.035004, 59.0], [193.014603, 44.0], [201.019608, 43.0], [203.034897, 69.0], [217.014404, 43.0], [229.014206, 154.0], [230.022705, 54.0], [231.0298, 275.0], [244.001297, 41.0], [245.009293, 88.0], [246.0168, 47.0], [247.024597, 188.0], [248.032501, 34.0], [249.040207, 271.0], [257.008911, 76.0], [259.024689, 59.0], [261.040802, 83.0], [270.988098, 51.0], [271.996185, 90.0], [273.00351, 161.0], [274.010986, 51.0], [275.019501, 515.0], [276.023102, 39.0], [285.003998, 72.0], [298.982697, 235.0], [299.991302, 218.0], [300.998993, 999.0], [302.002594, 81.0], [336.999115, 36.0], [483.020599, 44.0], [522.865906, 34.0], [849.955322, 38.0], [899.718689, 38.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 262.2668 Da; putative annotation: N/A; putative formula: C19H34)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_D5_220:scan:2596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336852", "EXTRACTSCAN": "15313", "SCANS": "15313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9710300000-51fcaac5891d3f26a54e"}, "peaks": [[56.925499, 93.0], [57.524502, 101.0], [59.013, 420.0], [62.401299, 102.0], [63.8881, 91.0], [70.5327, 98.0], [71.0131, 464.0], [73.028603, 138.0], [79.710297, 108.0], [83.013199, 129.0], [85.028801, 275.0], [89.023903, 168.0], [99.223198, 125.0], [99.549896, 147.0], [101.024399, 735.0], [101.030403, 131.0], [101.283096, 121.0], [107.108002, 124.0], [107.981697, 109.0], [113.024498, 243.0], [117.155197, 130.0], [139.422607, 121.0], [161.045105, 279.0], [256.68811, 144.0], [283.04071, 138.0], [289.213806, 121.0], [383.082489, 143.0], [403.306488, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 64.1168 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta35_12HRS_B_LIPID_114_NEG_19Apr16_Legolas_HSS-T3_A925:scan:7218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336853", "EXTRACTSCAN": "15314", "SCANS": "15314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0029000000-3a9c4962a281c2768796"}, "peaks": [[113.118103, 42.0], [115.892998, 45.0], [141.056503, 32.0], [152.983795, 18.0], [157.022293, 14.0], [196.997406, 46.0], [201.041107, 15.0], [205.044495, 28.0], [206.113007, 30.0], [224.863693, 28.0], [227.013702, 89.0], [232.161606, 23.0], [235.091705, 56.0], [237.107697, 21.0], [240.887497, 23.0], [243.120697, 49.0], [247.196793, 22.0], [251.253998, 48.0], [260.109985, 41.0], [261.316406, 25.0], [265.318787, 36.0], [267.439209, 14.0], [271.225006, 28.0], [278.286987, 27.0], [289.175507, 19.0], [292.111298, 18.0], [297.332886, 21.0], [305.281403, 33.0], [306.225403, 62.0], [309.158691, 999.0], [310.104614, 72.0], [313.046112, 45.0], [317.045593, 87.0], [318.221008, 40.0], [325.346497, 108.0], [329.3479, 34.0], [330.30661, 26.0], [331.285187, 168.0], [333.259399, 283.0], [336.34259, 33.0], [347.199097, 237.0], [349.297394, 69.0], [350.383911, 19.0], [355.2659, 92.0], [359.231201, 77.0], [360.792999, 32.0], [364.248199, 52.0], [365.284485, 33.0], [373.261505, 147.0], [374.327087, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-3-methyl-1H-indole-2-carboxylic acid (delta mass: 69.0668 Da; putative annotation: N/A; putative formula: C3H7N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301349_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_3_Neg:scan:3367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336854", "EXTRACTSCAN": "15315", "SCANS": "15315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-2950000000-6896924b11c62c663b4a"}, "peaks": [[78.9179, 333.0], [79.956299, 33.0], [80.915901, 41.0], [80.964104, 18.0], [96.9589, 23.0], [125.096199, 15.0], [133.028595, 10.0], [148.0522, 634.0], [148.072205, 10.0], [172.942596, 20.0], [173.097198, 14.0], [177.018402, 16.0], [189.091507, 11.0], [189.128494, 13.0], [192.042404, 999.0], [192.988998, 66.0], [212.996307, 14.0], [217.0513, 14.0], [217.086105, 24.0], [217.123398, 245.0], [217.158203, 42.0], [221.004105, 14.0], [225.024704, 17.0], [240.987595, 36.0], [260.924591, 17.0], [260.999298, 33.0], [261.062286, 106.0], [261.113708, 406.0], [261.149414, 114.0], [261.185394, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoisobutyl phthalate (delta mass: 151.9287 Da; putative annotation: N/A; putative formula: N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:4623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336855", "EXTRACTSCAN": "15316", "SCANS": "15316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1290000000-715b53f9718535629a58"}, "peaks": [[69.817497, 114.0], [71.049202, 343.0], [117.500999, 109.0], [121.028801, 208.0], [134.036407, 273.0], [177.091599, 168.0], [184.375504, 137.0], [221.081696, 999.0], [224.930298, 190.0], [228.988998, 582.0], [248.996201, 733.0], [269.00119, 227.0], [277.779114, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Amino-1-benzyluracil (delta mass: 45.9941 Da; putative annotation: N/A; putative formula: C3H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_2:scan:1445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336856", "EXTRACTSCAN": "15317", "SCANS": "15317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4920000000-df5395c0138161a520fe"}, "peaks": [[50.613499, 20.0], [65.997398, 849.0], [67.0009, 33.0], [68.0131, 180.0], [68.997002, 48.0], [69.019302, 37.0], [95.023903, 196.0], [96.008003, 204.0], [96.030296, 44.0], [100.0392, 46.0], [100.788597, 17.0], [102.026199, 58.0], [104.0644, 356.0], [111.0186, 29.0], [112.024597, 21.0], [115.054199, 999.0], [124.612396, 19.0], [127.058098, 24.0], [128.063599, 26.0], [129.037399, 370.0], [130.021301, 59.0], [135.043701, 61.0], [142.065002, 33.0], [155.053604, 103.0], [156.058701, 59.0], [157.032394, 57.0], [159.0439, 174.0], [165.066406, 38.0], [166.071793, 54.0], [170.064407, 39.0], [171.070297, 146.0], [174.486298, 21.0], [175.039001, 61.0], [187.038895, 21.0], [192.077896, 22.0], [193.083801, 46.0], [198.059601, 239.0], [199.065399, 305.0], [201.042099, 50.0], [203.035202, 89.0], [212.034698, 58.0], [219.062897, 24.0], [221.046997, 63.0], [223.839203, 279.0], [225.837402, 35.0], [229.037903, 101.0], [230.044998, 60.0], [262.072296, 21.0], [262.104187, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 104.0364 Da; putative annotation: N/A; putative formula: C6H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:5639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336857", "EXTRACTSCAN": "15318", "SCANS": "15318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-fe2b7f3e8a522bb8277a"}, "peaks": [[89.042198, 54.0], [93.033997, 174.0], [108.021599, 455.0], [119.0485, 156.0], [121.030098, 209.0], [134.038498, 252.0], [135.044205, 999.0], [135.062302, 111.0], [136.037598, 22.0], [136.052505, 277.0], [179.0345, 776.0], [180.041397, 191.0], [180.050003, 38.0], [195.067398, 133.0], [224.0215, 114.0], [239.054993, 456.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 608.3958 Da; putative annotation: N/A; putative formula: C31H60O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.452000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336858", "EXTRACTSCAN": "15319", "SCANS": "15319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m5g-8900220300-70c5757562170d292217"}, "peaks": [[59.013, 657.0], [69.457703, 43.0], [71.013, 606.0], [73.028702, 272.0], [78.114799, 42.0], [83.013199, 113.0], [85.028801, 344.0], [89.023598, 238.0], [95.013, 54.0], [99.008202, 64.0], [100.295898, 50.0], [101.023697, 837.0], [103.039299, 144.0], [112.7379, 47.0], [113.023697, 362.0], [113.889702, 53.0], [118.221603, 42.0], [119.034401, 96.0], [140.813202, 54.0], [143.034103, 61.0], [147.168198, 46.0], [147.565399, 48.0], [159.029205, 76.0], [161.044998, 388.0], [163.060699, 113.0], [166.464798, 52.0], [233.205704, 47.0], [260.090912, 50.0], [303.512085, 184.0], [374.927307, 51.0], [403.288513, 51.0], [425.558105, 47.0], [433.333008, 553.0], [506.790894, 46.0], [595.386475, 534.0], [703.742493, 47.0], [741.445312, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of myo-Inositol, 1,2-anhydro- (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D132_NEG:scan:6053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336859", "EXTRACTSCAN": "15320", "SCANS": "15320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-3b427e7b0b4c15fc3f05"}, "peaks": [[51.981998, 44.0], [58.158298, 42.0], [63.250801, 45.0], [66.4814, 46.0], [67.495903, 42.0], [71.013397, 43.0], [73.028801, 174.0], [74.763, 42.0], [77.150703, 45.0], [82.952797, 42.0], [85.028999, 98.0], [88.938202, 48.0], [89.023697, 50.0], [97.0289, 55.0], [101.023697, 60.0], [131.0345, 103.0], [132.892593, 52.0], [133.049606, 59.0], [160.790604, 45.0], [161.045105, 999.0], [166.883698, 48.0], [218.245697, 45.0], [219.414993, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 404.1835 Da; putative annotation: N/A; putative formula: C22H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_B5:scan:924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336860", "EXTRACTSCAN": "15321", "SCANS": "15321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-7912310000-74603ebbc28fdc51d155"}, "peaks": [[53.236599, 68.0], [59.013199, 838.0], [63.803101, 71.0], [69.902702, 74.0], [71.013397, 653.0], [71.016197, 63.0], [74.535896, 73.0], [83.8946, 96.0], [85.029503, 155.0], [89.024101, 795.0], [101.024696, 332.0], [113.024803, 275.0], [119.035599, 156.0], [131.909393, 84.0], [137.024994, 172.0], [138.032593, 113.0], [151.040695, 169.0], [152.048706, 166.0], [152.780594, 92.0], [166.063995, 127.0], [167.0354, 217.0], [181.052002, 267.0], [182.023407, 144.0], [195.0672, 443.0], [196.074799, 257.0], [197.045105, 463.0], [211.097794, 441.0], [241.073196, 201.0], [311.076508, 96.0], [317.547699, 97.0], [341.0896, 198.0], [358.143585, 173.0], [373.168793, 161.0], [388.149414, 115.0], [403.17691, 174.0], [406.164886, 280.0], [421.187012, 999.0], [553.051514, 108.0], [553.228821, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 212.1417 Da; putative annotation: N/A; putative formula: C12H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:8519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336861", "EXTRACTSCAN": "15322", "SCANS": "15322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m53-9704000000-533f62c5ac92f480f39d"}, "peaks": [[55.018799, 96.0], [57.0345, 107.0], [58.005901, 41.0], [59.011398, 50.0], [59.013802, 590.0], [59.739799, 36.0], [60.017101, 41.0], [63.9058, 41.0], [70.100098, 174.0], [71.013901, 999.0], [73.029404, 308.0], [83.013802, 141.0], [85.029404, 414.0], [89.0243, 226.0], [94.517303, 36.0], [95.013802, 75.0], [99.008698, 112.0], [101.0243, 737.0], [109.449501, 40.0], [110.000999, 40.0], [113.024498, 361.0], [119.034599, 67.0], [121.567596, 38.0], [129.092499, 68.0], [137.995697, 680.0], [138.9991, 50.0], [140.983002, 68.0], [143.034607, 56.0], [159.029999, 71.0], [161.045303, 472.0], [163.040405, 66.0], [181.050705, 51.0], [183.139099, 68.0], [207.030106, 47.0], [227.128296, 110.0], [289.107788, 220.0], [307.117889, 348.0], [308.122711, 71.0], [347.206909, 417.0], [348.210297, 64.0], [391.200012, 715.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Procyanidin B2 (delta mass: 286.0691 Da; putative annotation: N/A; putative formula: C12H14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run713:scan:3111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336862", "EXTRACTSCAN": "15323", "SCANS": "15323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0540490000-1336da978bdbb491bc47"}, "peaks": [[108.022301, 12.0], [109.029701, 24.0], [123.045097, 12.0], [125.024399, 308.0], [137.024307, 52.0], [151.039993, 23.0], [152.011597, 19.0], [161.024506, 84.0], [165.018494, 13.0], [175.0401, 19.0], [179.034897, 19.0], [203.071198, 24.0], [205.050201, 19.0], [245.045395, 30.0], [245.082108, 64.0], [255.0298, 10.0], [256.037415, 15.0], [273.040405, 19.0], [281.045288, 18.0], [285.063293, 31.0], [287.05661, 51.0], [289.071808, 240.0], [299.055603, 26.0], [339.090088, 25.0], [381.097687, 10.0], [407.077515, 225.0], [425.087494, 216.0], [451.101715, 65.0], [559.124878, 14.0], [577.13501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 158.1307 Da; putative annotation: N/A; putative formula: C9H18O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_20:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336863", "EXTRACTSCAN": "15324", "SCANS": "15324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9600000000-fa94727088533447d0f9"}, "peaks": [[50.2598, 11.0], [54.059502, 11.0], [55.017502, 35.0], [56.327, 13.0], [57.033298, 20.0], [58.004299, 14.0], [59.012501, 783.0], [71.012398, 889.0], [72.991699, 22.0], [73.028099, 272.0], [75.988197, 15.0], [83.012299, 106.0], [85.028099, 362.0], [85.033203, 25.0], [87.007301, 42.0], [89.023003, 643.0], [95.012497, 61.0], [96.594597, 13.0], [97.028, 27.0], [99.0075, 121.0], [101.023102, 999.0], [112.984299, 14.0], [113.023201, 538.0], [119.033798, 245.0], [124.1092, 15.0], [124.171097, 15.0], [125.023499, 22.0], [131.033707, 24.0], [143.033905, 43.0], [150.634094, 13.0], [155.701797, 14.0], [159.028595, 78.0], [161.044601, 233.0], [167.069901, 17.0], [170.5233, 15.0], [174.171906, 18.0], [174.954895, 17.0], [191.714401, 14.0], [228.448898, 14.0], [319.042114, 25.0], [319.176697, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 356.2202 Da; putative annotation: N/A; putative formula: C19H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097166_n:scan:1342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336864", "EXTRACTSCAN": "15325", "SCANS": "15325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-3920040000-39a78718df479be5f592"}, "peaks": [[57.032902, 23.0], [59.012402, 270.0], [62.7542, 23.0], [71.012199, 75.0], [72.991501, 26.0], [73.028, 24.0], [83.012001, 29.0], [83.0485, 52.0], [85.028297, 28.0], [87.007103, 37.0], [87.043602, 48.0], [89.022903, 56.0], [96.958603, 23.0], [97.064598, 29.0], [99.043602, 34.0], [101.022903, 51.0], [109.027802, 24.0], [113.022697, 25.0], [121.028198, 152.0], [125.059998, 32.0], [133.065002, 25.0], [137.023102, 110.0], [138.031097, 63.0], [139.075195, 29.0], [150.031204, 38.0], [153.054306, 114.0], [159.101196, 57.0], [165.054199, 116.0], [177.054199, 29.0], [179.034393, 31.0], [181.013794, 141.0], [182.021393, 129.0], [183.029007, 89.0], [187.096802, 42.0], [193.049896, 32.0], [195.066299, 42.0], [196.035706, 26.0], [197.044693, 741.0], [202.037704, 29.0], [209.081299, 42.0], [211.059998, 25.0], [239.055695, 351.0], [269.068207, 55.0], [298.084106, 49.0], [299.077698, 74.0], [313.109314, 108.0], [433.115814, 33.0], [523.21637, 32.0], [538.240601, 81.0], [553.26593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 254.2265 Da; putative annotation: N/A; putative formula: C15H31N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098479_n:scan:1572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336865", "EXTRACTSCAN": "15326", "SCANS": "15326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-9640560000-c016e1a8c878a3520dfe"}, "peaks": [[53.995098, 96.0], [59.012299, 433.0], [61.884499, 112.0], [71.012398, 218.0], [73.027901, 168.0], [85.027802, 116.0], [89.022697, 153.0], [101.022903, 238.0], [111.022003, 118.0], [112.984001, 131.0], [113.023201, 182.0], [158.304001, 116.0], [179.700897, 108.0], [271.227692, 506.0], [297.029694, 169.0], [323.561615, 136.0], [420.730713, 125.0], [433.283112, 613.0], [595.335388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 234.0889 Da; putative annotation: N/A; putative formula: C13H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_E12:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336866", "EXTRACTSCAN": "15327", "SCANS": "15327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-060a-9730000000-a351491b8bf4828176a7"}, "peaks": [[53.4776, 213.0], [58.431599, 136.0], [59.013, 999.0], [68.955299, 171.0], [71.013298, 548.0], [72.9925, 152.0], [73.029099, 317.0], [75.008102, 183.0], [83.049896, 242.0], [85.007599, 266.0], [85.029099, 416.0], [87.0084, 200.0], [87.044998, 213.0], [89.0242, 546.0], [97.029404, 213.0], [99.008698, 713.0], [100.012497, 180.0], [101.024597, 606.0], [111.082199, 262.0], [113.024498, 340.0], [113.061096, 202.0], [115.040497, 430.0], [118.665199, 166.0], [125.060799, 191.0], [137.060699, 203.0], [149.046707, 302.0], [161.046295, 326.0], [165.093307, 215.0], [171.102005, 828.0], [173.082901, 298.0], [187.097595, 233.0], [202.063995, 198.0], [218.059494, 710.0], [232.073303, 203.0], [233.082504, 432.0], [247.0979, 278.0], [276.966888, 209.0], [294.446808, 178.0], [301.693298, 180.0], [339.090088, 193.0], [415.196198, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 295.1045 Da; putative annotation: N/A; putative formula: C18H19NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "606.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:10737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336867", "EXTRACTSCAN": "15328", "SCANS": "15328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6944000000-282f486f87370d377477"}, "peaks": [[50.057899, 95.0], [50.177299, 116.0], [50.847698, 100.0], [51.3708, 115.0], [54.6236, 130.0], [58.909599, 132.0], [59.013, 151.0], [66.917297, 122.0], [74.458199, 128.0], [82.279404, 152.0], [83.049698, 657.0], [88.624397, 128.0], [90.165604, 145.0], [92.233597, 130.0], [93.958099, 130.0], [96.9692, 123.0], [102.592102, 148.0], [110.240303, 129.0], [111.821404, 148.0], [121.029297, 699.0], [135.045197, 165.0], [151.188599, 134.0], [158.806, 139.0], [161.0242, 403.0], [161.369003, 139.0], [169.014297, 231.0], [179.638702, 172.0], [189.091797, 960.0], [191.070999, 184.0], [203.034897, 279.0], [203.071198, 144.0], [205.086899, 511.0], [217.086899, 373.0], [237.253693, 154.0], [267.727692, 136.0], [279.53299, 138.0], [311.129211, 999.0], [327.123688, 468.0], [339.12439, 260.0], [350.712585, 131.0], [359.990387, 168.0], [500.026489, 184.0], [597.335693, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxynojirimycin (delta mass: 71.9847 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:3331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336868", "EXTRACTSCAN": "15329", "SCANS": "15329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-4940000000-060d430c14caf820298a"}, "peaks": [[55.0168, 47.0], [57.032501, 63.0], [59.013699, 289.0], [70.031403, 79.0], [71.015404, 35.0], [74.026802, 18.0], [81.034798, 57.0], [82.0299, 142.0], [85.030296, 96.0], [86.025101, 78.0], [88.039299, 59.0], [89.0261, 39.0], [94.032402, 81.0], [96.045998, 164.0], [99.046501, 21.0], [100.040604, 84.0], [101.025101, 21.0], [109.024002, 109.0], [112.040199, 33.0], [112.077599, 22.0], [114.057404, 67.0], [124.048698, 70.0], [126.048302, 47.0], [128.034607, 47.0], [129.016998, 95.0], [130.049896, 72.0], [142.052597, 100.0], [144.031799, 100.0], [154.047195, 325.0], [154.061905, 104.0], [162.077301, 999.0], [215.966095, 46.0], [216.048203, 31.0], [234.059692, 96.0], [234.097794, 904.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 348.1222 Da; putative annotation: N/A; putative formula: C19H16N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_C1:scan:635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336869", "EXTRACTSCAN": "15330", "SCANS": "15330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bu-9820000000-9764b572af3d34442206"}, "peaks": [[53.409, 108.0], [59.013199, 571.0], [60.6026, 101.0], [69.034401, 119.0], [71.013397, 587.0], [71.714302, 109.0], [79.966103, 112.0], [85.029404, 146.0], [89.0242, 999.0], [101.0242, 417.0], [106.854897, 111.0], [113.024696, 212.0], [115.430496, 122.0], [125.024696, 625.0], [131.0354, 279.0], [149.046295, 196.0], [166.601395, 129.0], [168.042801, 310.0], [179.770203, 129.0], [183.067093, 183.0], [233.066406, 155.0], [293.087585, 593.0], [304.034698, 171.0], [405.609802, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 320.235 Da; putative annotation: N/A; putative formula: C20H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:13184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336870", "EXTRACTSCAN": "15331", "SCANS": "15331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-7591200000-4faa8f497c844f880faf"}, "peaks": [[55.018101, 58.0], [57.666302, 52.0], [58.381599, 61.0], [58.440201, 53.0], [59.0131, 558.0], [61.1936, 53.0], [63.5266, 56.0], [71.0131, 359.0], [73.028702, 298.0], [74.0326, 58.0], [76.915001, 58.0], [77.1548, 60.0], [78.958, 59.0], [83.013298, 73.0], [83.343903, 55.0], [85.028999, 135.0], [89.023903, 370.0], [101.024101, 468.0], [103.082901, 59.0], [113.0243, 113.0], [118.042397, 218.0], [119.034599, 74.0], [121.029404, 204.0], [123.044998, 57.0], [137.683502, 61.0], [154.998398, 69.0], [162.032196, 173.0], [166.128601, 69.0], [169.014496, 62.0], [189.070602, 86.0], [193.548203, 63.0], [198.613495, 64.0], [209.857498, 68.0], [215.966599, 70.0], [255.210495, 106.0], [263.237213, 68.0], [265.147491, 91.0], [273.222107, 198.0], [274.226807, 83.0], [277.21701, 999.0], [278.220886, 332.0], [291.232697, 731.0], [292.235596, 196.0], [319.227905, 218.0], [362.48349, 71.0], [372.049713, 72.0], [425.342194, 194.0], [426.345703, 119.0], [469.295502, 293.0], [469.331604, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 312.0114 Da; putative annotation: N/A; putative formula: C12H8O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336871", "EXTRACTSCAN": "15332", "SCANS": "15332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006w-2930000000-9d09c3f0408c199b3c21"}, "peaks": [[55.098202, 59.0], [59.0131, 178.0], [71.013199, 154.0], [72.992401, 67.0], [73.0289, 99.0], [85.028999, 80.0], [87.008102, 81.0], [89.023804, 430.0], [91.914101, 62.0], [93.034302, 238.0], [99.044998, 58.0], [101.024002, 253.0], [110.985199, 58.0], [111.045197, 192.0], [113.024498, 170.0], [125.0243, 135.0], [129.019104, 71.0], [131.035004, 199.0], [133.014297, 117.0], [137.024597, 152.0], [143.034897, 91.0], [149.045197, 408.0], [155.035202, 155.0], [157.014404, 176.0], [169.014099, 102.0], [173.045197, 999.0], [177.019608, 99.0], [179.056198, 208.0], [190.026993, 72.0], [191.035095, 207.0], [191.055801, 596.0], [193.014603, 223.0], [197.619003, 67.0], [205.050903, 61.0], [217.014297, 129.0], [219.029602, 88.0], [231.030106, 79.0], [235.024399, 130.0], [245.045898, 89.0], [247.045502, 301.0], [249.040405, 578.0], [261.005005, 75.0], [271.276611, 60.0], [275.020386, 73.0], [276.022705, 104.0], [286.171906, 63.0], [289.036591, 58.0], [300.999512, 73.0], [337.020111, 60.0], [445.579987, 65.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 334.1987 Da; putative annotation: N/A; putative formula: C16H30O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:11485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336872", "EXTRACTSCAN": "15333", "SCANS": "15333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-9605100000-401a49d73cc1cdacefab"}, "peaks": [[50.342701, 62.0], [51.516899, 61.0], [53.7477, 65.0], [53.9403, 58.0], [54.778, 61.0], [59.013199, 247.0], [60.7318, 67.0], [60.895699, 70.0], [63.114601, 58.0], [65.130699, 63.0], [71.013199, 396.0], [73.029099, 356.0], [83.013199, 95.0], [85.029198, 239.0], [87.550003, 75.0], [88.015099, 69.0], [88.763, 74.0], [89.0242, 170.0], [89.4674, 66.0], [91.373703, 76.0], [91.879898, 71.0], [91.913101, 168.0], [99.008698, 119.0], [101.0243, 742.0], [101.856201, 79.0], [102.108803, 80.0], [107.905998, 73.0], [113.024597, 224.0], [125.024597, 103.0], [126.606201, 77.0], [161.0457, 371.0], [163.680695, 94.0], [176.332306, 86.0], [213.574905, 80.0], [227.973999, 88.0], [317.196289, 999.0], [318.201385, 214.0], [319.546509, 84.0], [321.164612, 90.0], [353.772614, 85.0], [377.117493, 100.0], [433.763397, 95.0], [449.239288, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 62.9961 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:5526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336873", "EXTRACTSCAN": "15334", "SCANS": "15334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9400000400-3e895befad5cafc82e56"}, "peaks": [[51.862301, 12.0], [53.111301, 13.0], [61.9879, 999.0], [67.9842, 12.0], [69.442299, 13.0], [70.9851, 13.0], [71.013298, 72.0], [85.029198, 34.0], [89.0243, 41.0], [95.013802, 34.0], [107.382103, 17.0], [113.024498, 302.0], [119.034798, 20.0], [123.212303, 14.0], [161.045593, 223.0], [176.302902, 21.0], [179.055298, 80.0], [341.107788, 108.0], [466.644806, 22.0], [503.162415, 62.0], [555.566895, 16.0], [665.21283, 105.0], [703.628174, 16.0], [728.211121, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 166.063 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_52LM_BESC-56-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run56:scan:3252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336874", "EXTRACTSCAN": "15335", "SCANS": "15335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-2901000000-92c37ada14812540c1ee"}, "peaks": [[53.962898, 18.0], [58.005402, 30.0], [59.013199, 318.0], [63.596401, 23.0], [71.013298, 405.0], [72.992699, 24.0], [83.0131, 25.0], [83.251801, 20.0], [85.029297, 44.0], [87.008499, 48.0], [89.0242, 875.0], [90.130203, 19.0], [91.697304, 21.0], [101.024498, 314.0], [113.024498, 240.0], [118.804001, 26.0], [119.027199, 39.0], [119.035004, 420.0], [119.049896, 305.0], [121.029999, 35.0], [123.045197, 461.0], [131.035095, 49.0], [135.045197, 322.0], [139.076508, 281.0], [143.035095, 116.0], [146.036102, 34.0], [147.045105, 999.0], [149.045502, 35.0], [153.019104, 102.0], [154.023102, 65.0], [155.023895, 59.0], [161.045502, 156.0], [164.071701, 115.0], [165.055695, 133.0], [165.075104, 175.0], [175.783005, 28.0], [179.040405, 32.0], [179.056305, 530.0], [181.013794, 71.0], [182.226196, 23.0], [183.018799, 31.0], [183.066101, 418.0], [196.797897, 31.0], [203.194794, 25.0], [309.083496, 35.0], [319.624207, 24.0], [327.108093, 208.0], [345.073303, 616.0], [345.118805, 85.0], [345.156097, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isorhamnetin 3-neohesperidoside (delta mass: 146.0581 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-63_NEG:scan:1396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336875", "EXTRACTSCAN": "15336", "SCANS": "15336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0039017200-5306edd5266af066996b"}, "peaks": [[243.031097, 33.0], [255.030899, 39.0], [271.023987, 104.0], [272.035187, 24.0], [287.056091, 49.0], [295.031006, 12.0], [298.050201, 12.0], [298.990204, 17.0], [299.020691, 281.0], [300.027588, 140.0], [311.062103, 20.0], [312.069092, 12.0], [313.035706, 48.0], [313.071503, 10.0], [314.012085, 29.0], [314.040894, 519.0], [315.019196, 14.0], [315.048187, 289.0], [324.029907, 19.0], [328.059814, 11.0], [339.051514, 86.0], [342.040802, 14.0], [356.05481, 53.0], [357.061798, 182.0], [369.064209, 28.0], [381.063812, 23.0], [387.072906, 34.0], [393.124207, 17.0], [399.073303, 14.0], [423.073608, 52.0], [441.088196, 13.0], [459.133392, 20.0], [475.124115, 68.0], [503.118713, 165.0], [504.129913, 13.0], [577.160706, 23.0], [593.158386, 13.0], [605.149719, 999.0], [606.158875, 54.0], [623.158325, 191.0], [701.248596, 14.0], [737.193481, 208.0], [738.198608, 78.0], [739.256409, 13.0], [741.220886, 13.0], [754.20697, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309281 Flavone base + 3O, O-HexA-HexA (delta mass: 348.1679 Da; putative annotation: N/A; putative formula: C20H29OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:1894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336876", "EXTRACTSCAN": "15337", "SCANS": "15337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0115009000-927bedb905636c04937f"}, "peaks": [[103.006104, 41.0], [112.986801, 29.0], [113.023499, 74.0], [115.027199, 43.0], [167.028, 48.0], [175.027298, 67.0], [193.037903, 34.0], [235.048294, 35.0], [269.04599, 145.0], [270.053192, 54.0], [289.053802, 39.0], [302.1185, 25.0], [303.706085, 24.0], [306.083893, 29.0], [351.056885, 710.0], [351.273895, 23.0], [351.969696, 23.0], [352.061615, 99.0], [352.257111, 33.0], [353.064392, 47.0], [353.766907, 24.0], [395.021088, 41.0], [399.816803, 36.0], [443.036713, 27.0], [590.570984, 41.0], [619.880188, 40.0], [620.651917, 25.0], [620.995789, 33.0], [621.110229, 999.0], [621.620972, 25.0], [621.786194, 24.0], [622.114319, 319.0], [623.11731, 51.0], [623.632874, 45.0], [625.116882, 32.0], [631.239197, 33.0], [639.12207, 36.0], [651.108215, 68.0], [668.165527, 31.0], [675.026794, 27.0], [677.102295, 31.0], [680.248413, 39.0], [681.279419, 46.0], [698.222717, 35.0], [742.059021, 25.0], [798.696716, 29.0], [847.27771, 29.0], [855.393921, 41.0], [857.427612, 31.0], [968.180176, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 18.0095 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:3415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336877", "EXTRACTSCAN": "15338", "SCANS": "15338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0acd-9500000000-ec56071f2c20a3f27c69"}, "peaks": [[55.019402, 435.0], [56.9981, 25.0], [57.0331, 164.0], [57.045799, 76.0], [59.014099, 463.0], [71.014099, 466.0], [72.992996, 401.0], [75.009201, 87.0], [85.030098, 999.0], [99.009399, 900.0], [103.000603, 34.0], [113.024498, 142.0], [117.026001, 145.0], [131.035706, 968.0], [175.025299, 399.0], [193.034195, 605.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 295.144 Da; putative annotation: N/A; putative formula: C16H17N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_HEG14_Ga.mo._1-B,4_01_16794:scan:684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336878", "EXTRACTSCAN": "15339", "SCANS": "15339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390000000-6c7093566e85d86263c4"}, "peaks": [[47.2584, 53.0], [54.361401, 57.0], [68.813103, 50.0], [76.654099, 48.0], [85.747398, 48.0], [86.836197, 46.0], [104.286201, 60.0], [110.077202, 55.0], [116.428001, 46.0], [123.040398, 92.0], [123.561203, 69.0], [136.020004, 69.0], [153.016403, 55.0], [156.985703, 124.0], [167.690399, 50.0], [170.155304, 55.0], [183.101807, 101.0], [187.043106, 163.0], [188.071198, 82.0], [193.014694, 99.0], [196.7845, 73.0], [201.029602, 99.0], [201.101395, 60.0], [201.922897, 99.0], [202.024307, 999.0], [203.029694, 335.0], [211.039597, 64.0], [213.060104, 247.0], [223.054504, 99.0], [223.114899, 55.0], [230.126007, 48.0], [236.828705, 76.0], [242.028198, 55.0], [243.824203, 60.0], [247.565704, 80.0], [250.084305, 48.0], [257.016205, 60.0], [257.531494, 48.0], [258.150909, 73.0], [267.091797, 78.0], [277.818787, 50.0], [283.08371, 89.0], [292.028107, 60.0], [293.127106, 57.0], [334.110291, 80.0], [335.98349, 69.0], [344.445587, 57.0], [356.584106, 64.0], [419.219604, 53.0], [484.299988, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 123.0543 Da; putative annotation: N/A; putative formula: C4H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_QC_01:scan:2921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336879", "EXTRACTSCAN": "15340", "SCANS": "15340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-0900000000-dd34c9b85020f46dd636"}, "peaks": [[55.0191, 10.0], [70.033096, 23.0], [73.0289, 41.0], [74.022903, 23.0], [81.035004, 37.0], [83.049301, 37.0], [84.0457, 12.0], [93.034103, 66.0], [101.024803, 109.0], [108.044998, 14.0], [109.028397, 199.0], [112.0401, 29.0], [113.022697, 116.0], [123.032402, 15.0], [124.043701, 30.0], [126.022797, 46.0], [128.035294, 999.0], [136.0354, 119.0], [137.023697, 522.0], [139.002701, 48.0], [140.007797, 32.0], [148.043198, 157.0], [150.058197, 33.0], [155.036407, 331.0], [170.045303, 44.0], [182.0448, 18.0], [198.056702, 19.0], [198.070496, 19.0], [200.056305, 77.0], [242.056793, 106.0], [242.068802, 42.0], [242.104904, 21.0], [260.072388, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 90.0327 Da; putative annotation: N/A; putative formula: C4H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1005.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336880", "EXTRACTSCAN": "15341", "SCANS": "15341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-7900000000-9e66e3e0960abb592209"}, "peaks": [[71.012802, 801.0], [73.028397, 57.0], [78.917297, 26.0], [83.012604, 76.0], [85.028099, 183.0], [87.007599, 70.0], [88.097298, 29.0], [89.023399, 999.0], [89.028297, 18.0], [93.554604, 28.0], [95.012802, 66.0], [97.028297, 70.0], [101.023399, 489.0], [108.051102, 27.0], [113.023399, 522.0], [116.805496, 24.0], [119.034203, 70.0], [124.015602, 278.0], [125.023598, 130.0], [127.886597, 26.0], [131.034103, 107.0], [142.026001, 48.0], [143.033905, 97.0], [149.044403, 103.0], [161.044907, 755.0], [179.055298, 61.0], [179.354401, 26.0], [220.731201, 26.0], [224.113907, 33.0], [225.168396, 57.0], [225.190994, 37.0], [230.833099, 24.0], [461.348999, 36.0], [569.385681, 33.0], [755.451111, 34.0], [917.509888, 191.0], [925.731689, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 18.0102 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:18_b1t2_wt:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336881", "EXTRACTSCAN": "15342", "SCANS": "15342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-2900000000-72aafce94d17727af7f1"}, "peaks": [[55.665699, 14.0], [57.6092, 16.0], [58.736, 14.0], [59.012798, 34.0], [73.028297, 34.0], [82.028702, 97.0], [83.012802, 30.0], [83.0243, 37.0], [84.044296, 29.0], [85.028297, 65.0], [86.023697, 48.0], [87.007797, 275.0], [94.0289, 29.0], [96.044502, 65.0], [96.534798, 15.0], [97.028702, 70.0], [98.060303, 25.0], [99.0438, 48.0], [101.023499, 63.0], [108.044601, 223.0], [110.0112, 26.0], [110.023697, 49.0], [110.060501, 31.0], [112.026901, 17.0], [112.039497, 62.0], [114.055, 28.0], [115.039398, 15.0], [120.044701, 51.0], [122.060303, 399.0], [123.032303, 28.0], [123.044502, 38.0], [124.039398, 68.0], [125.023499, 145.0], [126.055702, 97.0], [136.039795, 67.0], [138.055298, 167.0], [139.038696, 18.0], [140.034897, 16.0], [140.070999, 31.0], [142.050705, 30.0], [143.034103, 40.0], [148.039703, 45.0], [154.050003, 180.0], [156.066101, 25.0], [166.050293, 999.0], [167.034607, 94.0], [184.061005, 931.0], [184.076294, 73.0], [184.108505, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl nomilinate 17-glucoside (delta mass: 74.0408 Da; putative annotation: N/A; putative formula: C2H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336882", "EXTRACTSCAN": "15343", "SCANS": "15343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-11ea337746ab4bf0fd6a"}, "peaks": [[50.391602, 31.0], [59.014099, 999.0], [60.344799, 30.0], [71.014198, 154.0], [73.0298, 381.0], [83.014397, 86.0], [89.024696, 121.0], [101.024902, 318.0], [113.0252, 93.0], [119.035301, 53.0], [149.046997, 31.0], [161.046707, 51.0], [273.985504, 34.0], [286.894012, 45.0], [755.309998, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 572.3924 Da; putative annotation: N/A; putative formula: C31H56O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.448000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_2c:scan:7424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336883", "EXTRACTSCAN": "15344", "SCANS": "15344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9850100000-77bbc929ff5231ac668a"}, "peaks": [[57.4552, 134.0], [59.0126, 723.0], [71.012604, 806.0], [73.028397, 249.0], [78.957802, 710.0], [83.012497, 342.0], [85.028297, 301.0], [86.926598, 181.0], [87.007401, 204.0], [89.023102, 433.0], [97.028397, 210.0], [100.039001, 164.0], [101.023201, 719.0], [111.080101, 361.0], [113.023201, 584.0], [125.0961, 449.0], [128.457794, 179.0], [137.398697, 175.0], [142.049698, 249.0], [143.033798, 213.0], [154.049698, 269.0], [161.044098, 211.0], [192.809601, 169.0], [193.035095, 172.0], [205.070694, 999.0], [242.877701, 151.0], [247.080307, 163.0], [255.231293, 763.0], [269.248199, 300.0], [281.247192, 246.0], [293.816986, 163.0], [323.331085, 227.0], [350.234802, 227.0], [401.383911, 157.0], [410.1539, 148.0], [424.377594, 294.0], [510.182312, 291.0], [562.164307, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 648.3169 Da; putative annotation: N/A; putative formula: C36H48N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4c-SA3-CC:scan:7840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336884", "EXTRACTSCAN": "15345", "SCANS": "15345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4900000000-8e26ce3c8183b5a87759"}, "peaks": [[71.0121, 187.0], [72.991402, 750.0], [75.283302, 104.0], [79.4832, 113.0], [83.6287, 109.0], [85.028099, 333.0], [103.001999, 154.0], [104.032097, 116.0], [105.017998, 217.0], [108.642097, 121.0], [113.022797, 999.0], [123.111, 128.0], [131.033203, 144.0], [161.008194, 257.0], [175.023605, 248.0], [193.0354, 572.0], [235.7939, 128.0], [314.630005, 140.0], [473.651215, 129.0], [661.327881, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid - 40.0 eV (delta mass: 384.1413 Da; putative annotation: N/A; putative formula: C12H25N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336885", "EXTRACTSCAN": "15346", "SCANS": "15346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vl-2901220000-b0feed6e6586c90a12e7"}, "peaks": [[54.795502, 25.0], [59.013901, 146.0], [68.995796, 291.0], [69.034599, 37.0], [71.013802, 87.0], [73.029701, 34.0], [78.011002, 87.0], [78.959099, 114.0], [79.018997, 44.0], [81.034599, 42.0], [85.029999, 29.0], [91.460701, 33.0], [95.013603, 35.0], [96.969803, 117.0], [97.029503, 56.0], [101.024498, 36.0], [107.013901, 372.0], [112.985603, 162.0], [113.025101, 29.0], [121.029701, 117.0], [123.008797, 224.0], [124.016602, 505.0], [125.024498, 999.0], [125.033401, 62.0], [137.695297, 33.0], [151.003799, 47.0], [162.067795, 48.0], [164.955902, 27.0], [168.005997, 58.0], [169.014297, 652.0], [169.028198, 43.0], [169.444305, 26.0], [170.195297, 30.0], [179.056503, 30.0], [179.071594, 73.0], [239.092896, 183.0], [277.784698, 29.0], [313.057098, 367.0], [327.073792, 42.0], [353.037415, 31.0], [401.145691, 49.0], [491.15741, 314.0], [493.135986, 660.0], [517.137207, 148.0], [535.146423, 272.0], [553.157776, 389.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 264.0486 Da; putative annotation: N/A; putative formula: C12H13N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC66:scan:554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336886", "EXTRACTSCAN": "15347", "SCANS": "15347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4910200000-ac8d4b1d19e60869c026"}, "peaks": [[51.386902, 47.0], [55.304501, 46.0], [58.110298, 45.0], [59.012199, 219.0], [61.030201, 46.0], [66.696503, 50.0], [71.012299, 122.0], [71.3209, 59.0], [75.007004, 74.0], [75.514503, 48.0], [80.577301, 53.0], [82.7519, 45.0], [82.846397, 53.0], [85.028099, 398.0], [87.007202, 72.0], [89.022797, 61.0], [91.904999, 234.0], [95.012199, 74.0], [99.007103, 56.0], [100.462898, 66.0], [102.986702, 261.0], [103.002197, 87.0], [112.9842, 79.0], [113.022903, 999.0], [115.918999, 109.0], [115.994499, 87.0], [117.017403, 62.0], [119.800201, 53.0], [124.193199, 54.0], [126.557899, 50.0], [159.049805, 451.0], [160.053604, 134.0], [160.841003, 231.0], [162.837799, 133.0], [173.046906, 104.0], [175.023804, 290.0], [175.044296, 200.0], [177.126907, 95.0], [182.283798, 52.0], [195.376602, 56.0], [204.232803, 59.0], [220.898193, 55.0], [263.043396, 309.0], [299.297302, 53.0], [311.055115, 64.0], [385.365692, 58.0], [429.044098, 66.0], [438.147614, 108.0], [439.074097, 521.0], [439.144501, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 80.4494 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S012:scan:5451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336887", "EXTRACTSCAN": "15348", "SCANS": "15348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0790000000-8c68442abf9c2993748a"}, "peaks": [[121.026901, 97.0], [122.036598, 584.0], [123.042198, 131.0], [133.033997, 306.0], [134.045593, 137.0], [137.007706, 277.0], [137.061295, 412.0], [138.012497, 208.0], [177.052902, 313.0], [177.058899, 314.0], [181.050095, 318.0], [212.047394, 344.0], [221.046204, 568.0], [257.178009, 95.0], [258.993103, 666.0], [260.022491, 95.0], [260.11441, 426.0], [260.96759, 477.0], [260.994293, 191.0], [261.008514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 691.5038 Da; putative annotation: N/A; putative formula: C41H65N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1527.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2aro_neg:scan:10560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336888", "EXTRACTSCAN": "15349", "SCANS": "15349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5l-0190010040-981b0c4a4a14310ed95f"}, "peaks": [[152.856094, 25.0], [152.994507, 255.0], [173.711197, 42.0], [200.455307, 35.0], [222.999893, 201.0], [227.200195, 80.0], [241.010101, 751.0], [253.216003, 83.0], [255.231094, 779.0], [259.019806, 78.0], [281.220886, 19.0], [281.246399, 704.0], [297.035004, 137.0], [315.045898, 31.0], [325.862701, 32.0], [391.221588, 133.0], [417.238586, 260.0], [553.274475, 126.0], [571.282288, 37.0], [579.28949, 293.0], [597.30127, 78.0], [673.205017, 32.0], [693.67511, 34.0], [806.370789, 37.0], [807.501526, 86.0], [808.498718, 79.0], [809.512024, 389.0], [835.528687, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 116.3281 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.878000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DE1-2-1-DI:scan:3513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336889", "EXTRACTSCAN": "15350", "SCANS": "15350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0230010090-405393dc80205fe6198b"}, "peaks": [[139.839203, 17.0], [146.046097, 26.0], [150.656403, 17.0], [152.883896, 39.0], [152.996094, 26.0], [154.928299, 80.0], [164.957306, 24.0], [189.842407, 16.0], [198.918304, 31.0], [201.161407, 16.0], [241.011902, 125.0], [255.232605, 22.0], [281.248901, 294.0], [282.252106, 47.0], [303.447601, 50.0], [363.787598, 17.0], [367.245911, 16.0], [397.292603, 16.0], [417.241913, 74.0], [564.409485, 16.0], [579.294128, 134.0], [597.307373, 20.0], [655.422424, 18.0], [681.862427, 16.0], [696.615723, 23.0], [745.557373, 37.0], [768.445923, 18.0], [773.536621, 30.0], [833.51709, 23.0], [835.537415, 110.0], [851.64679, 21.0], [861.551086, 999.0], [866.288086, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID CollisionEnergy:205060 (delta mass: 164.0473 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:3181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336890", "EXTRACTSCAN": "15351", "SCANS": "15351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-3903000000-20292a103043a534615a"}, "peaks": [[67.925201, 112.0], [68.997002, 151.0], [70.550301, 185.0], [70.553703, 228.0], [93.033302, 547.0], [95.012497, 150.0], [96.7799, 197.0], [121.027901, 202.0], [123.0075, 692.0], [163.039001, 605.0], [163.377304, 140.0], [166.997299, 422.0], [182.021301, 800.0], [197.044098, 897.0], [338.680298, 119.0], [361.091888, 229.0], [361.223114, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 172.1466 Da; putative annotation: N/A; putative formula: C10H20O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:3870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336891", "EXTRACTSCAN": "15352", "SCANS": "15352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9r-9603000000-628bbe57fd1a5d80302f"}, "peaks": [[59.0126, 428.0], [61.986698, 222.0], [71.012604, 908.0], [73.028099, 445.0], [73.063499, 265.0], [79.956001, 418.0], [83.012199, 257.0], [85.028, 337.0], [89.380302, 198.0], [92.622299, 222.0], [95.012604, 194.0], [98.964699, 225.0], [101.022903, 999.0], [113.023201, 379.0], [115.887001, 216.0], [146.093796, 269.0], [149.441605, 242.0], [153.018402, 271.0], [161.043793, 613.0], [203.9039, 216.0], [333.062805, 243.0], [333.098999, 243.0], [333.191406, 940.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isopropyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate (delta mass: 173.9604 Da; putative annotation: N/A; putative formula: C9H2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:2140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336892", "EXTRACTSCAN": "15353", "SCANS": "15353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-a112d9cc4ff2aafbb700"}, "peaks": [[99.055801, 12.0], [127.051201, 10.0], [140.083099, 39.0], [144.113693, 15.0], [145.067307, 15.0], [154.012299, 10.0], [158.097107, 45.0], [184.073196, 52.0], [188.104095, 51.0], [189.111298, 35.0], [202.083694, 129.0], [214.083298, 65.0], [231.113098, 45.0], [232.058304, 16.0], [232.094894, 999.0], [254.900803, 13.0], [387.940186, 20.0], [406.148987, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 312.0816 Da; putative annotation: N/A; putative formula: C20H13N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:4329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336893", "EXTRACTSCAN": "15354", "SCANS": "15354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-9117000000-4e6be48e29178a75de61"}, "peaks": [[51.081902, 53.0], [53.8456, 62.0], [57.432999, 57.0], [58.005402, 86.0], [59.0131, 314.0], [67.484398, 65.0], [71.013298, 211.0], [72.992599, 102.0], [74.3368, 64.0], [78.608803, 64.0], [81.202904, 75.0], [88.8881, 65.0], [89.0243, 418.0], [93.034401, 79.0], [95.050102, 79.0], [96.445602, 72.0], [101.0242, 149.0], [119.035004, 92.0], [209.405594, 82.0], [247.483597, 73.0], [268.595612, 71.0], [319.102905, 999.0], [341.084991, 559.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 150.0528 Da; putative annotation: N/A; putative formula: C5H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B2_swab_blank_swab_blank:scan:64", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336894", "EXTRACTSCAN": "15355", "SCANS": "15355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-4900000000-4443674c67302d891652"}, "peaks": [[57.033798, 137.0], [59.0131, 545.0], [59.501598, 87.0], [64.014801, 91.0], [67.183601, 92.0], [71.013496, 694.0], [72.992401, 166.0], [73.188599, 98.0], [75.008301, 111.0], [78.877403, 99.0], [85.029503, 162.0], [89.024101, 241.0], [96.969597, 105.0], [101.0243, 259.0], [102.100998, 101.0], [102.485603, 86.0], [111.009499, 139.0], [113.024597, 185.0], [119.034798, 123.0], [123.045799, 713.0], [125.0242, 127.0], [128.035797, 256.0], [137.024902, 114.0], [149.0448, 720.0], [152.0121, 151.0], [161.046295, 140.0], [167.035507, 999.0], [182.021103, 427.0], [197.046997, 726.0], [287.151886, 120.0], [329.087006, 253.0], [329.138, 113.0], [339.812195, 116.0], [448.07251, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 540.1689 Da; putative annotation: N/A; putative formula: C36H31O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:5045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336895", "EXTRACTSCAN": "15356", "SCANS": "15356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9506000000-43545536e4f2547c68b7"}, "peaks": [[55.018101, 13.0], [58.005402, 55.0], [59.013199, 288.0], [71.013298, 443.0], [72.992699, 109.0], [83.013496, 31.0], [85.029198, 105.0], [87.008598, 33.0], [89.0242, 306.0], [95.013802, 40.0], [101.024399, 238.0], [113.024399, 116.0], [119.034897, 137.0], [121.029404, 43.0], [131.034897, 41.0], [143.035004, 10.0], [149.045593, 95.0], [151.040298, 10.0], [153.055801, 109.0], [179.035507, 30.0], [179.056198, 73.0], [197.0457, 13.0], [209.065903, 24.0], [269.088104, 25.0], [359.098297, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 72.0322 Da; putative annotation: N/A; putative formula: C2H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_149_H3_DN_Neg:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336896", "EXTRACTSCAN": "15357", "SCANS": "15357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0900000000-d9e3cfb2645587a62353"}, "peaks": [[108.087196, 17.0], [111.057503, 16.0], [125.020599, 778.0], [126.158302, 42.0], [132.104996, 19.0], [150.045105, 28.0], [151.031204, 999.0], [155.063705, 11.0], [168.014099, 62.0], [172.947296, 79.0], [180.063599, 25.0], [193.096603, 49.0], [194.829697, 104.0], [196.978394, 104.0], [198.017593, 294.0], [212.986603, 13.0], [223.067902, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 117.9899 Da; putative annotation: N/A; putative formula: C3H2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:1609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336897", "EXTRACTSCAN": "15358", "SCANS": "15358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4930000000-35d78261827d56bb28b7"}, "peaks": [[57.0331, 57.0], [59.012501, 128.0], [66.487801, 38.0], [67.017799, 51.0], [69.033302, 65.0], [70.188599, 132.0], [70.191902, 37.0], [71.012497, 71.0], [72.991798, 61.0], [79.956001, 103.0], [81.033302, 80.0], [83.012299, 52.0], [83.049004, 44.0], [85.028099, 76.0], [89.402702, 36.0], [93.033302, 76.0], [95.012703, 43.0], [95.049301, 58.0], [96.958702, 44.0], [97.028, 113.0], [99.007797, 38.0], [107.048897, 999.0], [109.028099, 51.0], [111.044296, 48.0], [121.028099, 65.0], [121.064598, 116.0], [123.043701, 170.0], [133.336395, 40.0], [133.8871, 38.0], [135.043793, 42.0], [135.080597, 60.0], [139.002701, 41.0], [139.075195, 260.0], [151.038803, 232.0], [158.532196, 45.0], [158.887802, 65.0], [165.054596, 252.0], [165.147598, 43.0], [168.212997, 44.0], [183.065201, 130.0], [192.980194, 46.0], [209.044495, 275.0], [227.002396, 55.0], [227.055801, 545.0], [227.0905, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 128.0827 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336898", "EXTRACTSCAN": "15359", "SCANS": "15359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-2910400000-cdbeae13b2d239fc8a77"}, "peaks": [[59.0168, 81.0], [71.0158, 47.0], [73.030899, 27.0], [85.0308, 12.0], [87.008598, 29.0], [89.025101, 125.0], [89.037399, 14.0], [99.006798, 11.0], [99.0812, 117.0], [101.024399, 125.0], [113.0233, 60.0], [119.033798, 80.0], [125.026497, 13.0], [127.0755, 24.0], [129.017899, 11.0], [129.091202, 27.0], [131.036194, 111.0], [141.090103, 21.0], [143.037094, 38.0], [143.1138, 11.0], [145.0867, 999.0], [146.088303, 23.0], [159.027206, 68.0], [161.044495, 191.0], [179.053299, 86.0], [187.094894, 20.0], [221.066101, 264.0], [263.158386, 24.0], [307.138611, 53.0], [349.149292, 21.0], [469.195801, 856.0], [469.259613, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 408.1333 Da; putative annotation: N/A; putative formula: C23H16N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336899", "EXTRACTSCAN": "15360", "SCANS": "15360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-61c8348be06da055dd51"}, "peaks": [[59.020901, 26.0], [132.0224, 20.0], [133.615799, 40.0], [134.037506, 99.0], [149.062393, 208.0], [160.016098, 65.0], [165.056503, 22.0], [175.037598, 175.0], [175.058197, 23.0], [178.028397, 148.0], [188.040894, 71.0], [192.432098, 36.0], [193.050293, 999.0], [194.057007, 24.0], [265.067108, 42.0], [337.08429, 24.0], [337.098511, 47.0], [356.20871, 16.0], [439.194305, 18.0], [491.26001, 85.0], [541.16687, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Amino-4-nitroanilino)phenol (delta mass: 371.1199 Da; putative annotation: N/A; putative formula: C21H25NO-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336900", "EXTRACTSCAN": "15361", "SCANS": "15361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-62fafd1b29dca446349b"}, "peaks": [[91.796402, 15.0], [91.802597, 23.0], [195.044495, 18.0], [213.054794, 121.0], [214.0625, 45.0], [215.069595, 20.0], [225.054703, 11.0], [226.0625, 37.0], [227.070099, 67.0], [229.049805, 11.0], [243.065399, 32.0], [244.073593, 999.0], [245.078705, 74.0], [407.134186, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 98.0727 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0112_3:scan:607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336901", "EXTRACTSCAN": "15362", "SCANS": "15362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1920000000-e0700a284ce33b17895e"}, "peaks": [[57.033298, 20.0], [65.001999, 78.0], [81.033401, 17.0], [83.012604, 78.0], [109.064598, 33.0], [113.095901, 26.0], [119.0103, 25.0], [123.044098, 29.0], [125.023201, 999.0], [126.026604, 24.0], [137.095901, 64.0], [139.016403, 77.0], [158.986603, 11.0], [159.022797, 35.0], [163.000198, 11.0], [179.106903, 200.0], [180.110596, 10.0], [183.006699, 15.0], [203.012802, 58.0], [223.019699, 24.0], [223.097107, 290.0], [223.133102, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 228.1115 Da; putative annotation: N/A; putative formula: C5H13N10O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336902", "EXTRACTSCAN": "15363", "SCANS": "15363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9640000000-d77b93313adcee78eb51"}, "peaks": [[70.028297, 42.0], [81.033096, 25.0], [82.028297, 144.0], [82.064697, 37.0], [82.952698, 17.0], [84.080399, 18.0], [84.9496, 22.0], [85.028, 17.0], [92.049004, 14.0], [94.028397, 37.0], [98.0233, 999.0], [107.036797, 15.0], [107.048798, 61.0], [108.043999, 267.0], [110.023499, 12.0], [110.059799, 14.0], [112.039001, 78.0], [124.039001, 20.0], [126.054604, 18.0], [130.085999, 13.0], [136.039093, 286.0], [151.038803, 40.0], [155.117798, 29.0], [165.102295, 52.0], [183.1129, 68.0], [198.039703, 43.0], [227.103302, 621.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 382.0903 Da; putative annotation: N/A; putative formula: C12H15N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:3066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336903", "EXTRACTSCAN": "15364", "SCANS": "15364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rw-0900000000-0c002beb4c96149fe47d"}, "peaks": [[71.012398, 30.0], [83.012299, 350.0], [85.028, 116.0], [87.007301, 19.0], [99.007301, 58.0], [106.004898, 15.0], [110.023499, 16.0], [111.007401, 224.0], [115.038597, 51.0], [116.016098, 27.0], [121.028099, 319.0], [123.007401, 25.0], [125.023102, 18.0], [129.018097, 153.0], [132.020294, 32.0], [134.036102, 328.0], [134.059402, 18.0], [135.043793, 18.0], [137.0233, 30.0], [138.031006, 67.0], [139.038696, 19.0], [143.033707, 307.0], [149.059601, 99.0], [153.054504, 383.0], [154.997101, 39.0], [160.015503, 316.0], [166.998199, 43.0], [168.102097, 21.0], [173.008301, 107.0], [175.039001, 830.0], [178.026199, 112.0], [178.049698, 60.0], [182.021194, 193.0], [187.023804, 18.0], [190.025497, 15.0], [191.018494, 17.0], [193.049805, 495.0], [196.097504, 25.0], [197.044693, 999.0], [205.034103, 23.0], [207.065903, 19.0], [233.045395, 24.0], [265.072113, 19.0], [306.17041, 29.0], [327.071289, 15.0], [337.094513, 39.0], [341.088409, 15.0], [371.0625, 64.0], [381.082794, 51.0], [403.088287, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Sulfophthalic acid (delta mass: 20.1324 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T5_neg_1:scan:2905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336904", "EXTRACTSCAN": "15365", "SCANS": "15365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-2590000000-a1b755c577549ebcfd13"}, "peaks": [[57.0336, 19.0], [59.012798, 31.0], [65.038498, 32.0], [67.017899, 49.0], [68.994797, 93.0], [71.012802, 20.0], [73.028503, 19.0], [78.958, 23.0], [79.054398, 22.0], [79.956497, 63.0], [80.963997, 42.0], [81.0336, 164.0], [93.033699, 182.0], [95.012802, 45.0], [95.049301, 34.0], [96.959198, 149.0], [100.786201, 19.0], [109.028397, 121.0], [112.984596, 107.0], [116.995102, 25.0], [123.044296, 999.0], [123.053001, 19.0], [123.054703, 33.0], [128.995804, 18.0], [130.991898, 34.0], [137.0233, 21.0], [138.031296, 44.0], [177.128098, 57.0], [178.991898, 120.0], [181.007401, 22.0], [185.001694, 18.0], [185.035599, 32.0], [193.159302, 38.0], [194.9879, 29.0], [203.108093, 18.0], [203.144104, 61.0], [204.991394, 61.0], [216.989304, 184.0], [219.138702, 19.0], [221.117905, 778.0], [221.154602, 294.0], [224.997803, 46.0], [225.106003, 28.0], [244.983704, 217.0], [247.097794, 66.0], [247.133499, 32.0], [264.987701, 160.0], [265.108307, 546.0], [265.145691, 511.0], [265.180298, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 434.1214 Da; putative annotation: N/A; putative formula: C21H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:1922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336905", "EXTRACTSCAN": "15366", "SCANS": "15366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-1900110000-24b3f33f80d1faba7c62"}, "peaks": [[81.0345, 52.0], [83.013802, 12.0], [83.050201, 340.0], [83.0532, 17.0], [85.029404, 32.0], [93.034599, 182.0], [101.024399, 61.0], [108.021698, 13.0], [109.029503, 313.0], [109.033997, 10.0], [111.045197, 999.0], [111.049896, 31.0], [111.052002, 26.0], [113.024498, 54.0], [121.029602, 268.0], [122.037399, 102.0], [123.045197, 554.0], [123.050598, 17.0], [123.0532, 14.0], [127.0401, 40.0], [129.055801, 18.0], [135.045197, 25.0], [137.024506, 311.0], [139.0401, 136.0], [143.035004, 19.0], [155.035004, 433.0], [161.045593, 118.0], [173.045593, 31.0], [202.078796, 58.0], [202.095795, 15.0], [267.087402, 13.0], [285.098114, 30.0], [299.077301, 82.0], [317.087891, 45.0], [387.108704, 26.0], [399.202393, 27.0], [405.119385, 156.0], [423.129791, 246.0], [449.108887, 34.0], [455.119598, 19.0], [543.151001, 188.0], [561.161499, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 466.2942 Da; putative annotation: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C26H42O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336906", "EXTRACTSCAN": "15367", "SCANS": "15367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-7901210000-44afe05e8db40c6f9a34"}, "peaks": [[50.0718, 116.0], [56.072899, 107.0], [59.012901, 632.0], [60.060501, 129.0], [71.013, 986.0], [73.028603, 314.0], [79.432999, 127.0], [85.028603, 282.0], [89.023399, 340.0], [91.942596, 135.0], [94.335701, 122.0], [98.740898, 132.0], [101.023499, 999.0], [103.0392, 220.0], [113.023499, 468.0], [117.987801, 121.0], [119.034401, 156.0], [123.528999, 135.0], [131.645798, 117.0], [137.204895, 126.0], [143.083694, 139.0], [153.094498, 136.0], [156.999802, 114.0], [158.956497, 167.0], [161.038498, 122.0], [161.044998, 806.0], [186.183701, 135.0], [217.577103, 320.0], [303.510986, 273.0], [351.234711, 130.0], [359.213287, 124.0], [453.288208, 754.0], [495.799713, 152.0], [599.343201, 868.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 164.0682 Da; putative annotation: D-(-)-Mannitol - 40.0 eV; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:1288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336907", "EXTRACTSCAN": "15368", "SCANS": "15368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f81-9840000000-642fa0f6e0d1e40f126f"}, "peaks": [[51.892899, 99.0], [52.553902, 106.0], [53.673302, 108.0], [55.927299, 113.0], [59.0131, 470.0], [64.905296, 124.0], [71.013298, 349.0], [71.627403, 117.0], [72.260902, 101.0], [81.897301, 151.0], [86.271896, 133.0], [89.024002, 999.0], [101.0242, 596.0], [109.517502, 121.0], [119.034897, 246.0], [120.567802, 119.0], [161.045395, 275.0], [179.056198, 324.0], [180.066803, 785.0], [191.019699, 300.0], [210.953506, 200.0], [297.119385, 897.0], [298.123291, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 248.1394 Da; putative annotation: 2-((1S,3aR,4S,6S,7R,8aR)-1-Hydroxy-4,8a-dimethyloctahydro-1H-3a,6-epoxyazulen-7-yl)prop-2-enoic acid; putative formula: C15H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336908", "EXTRACTSCAN": "15369", "SCANS": "15369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-5980000000-8934b784532f1d516187"}, "peaks": [[59.014999, 186.0], [71.015602, 306.0], [73.032997, 83.0], [89.022598, 228.0], [96.958199, 24.0], [101.023003, 158.0], [113.023804, 103.0], [119.048302, 79.0], [149.092102, 30.0], [163.042404, 46.0], [169.100998, 94.0], [179.037292, 162.0], [185.131897, 593.0], [192.997604, 34.0], [197.059204, 136.0], [203.142807, 999.0], [247.1362, 305.0], [427.2005, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 748.4259 Da; putative annotation: N/A; putative formula: C36H48N18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336909", "EXTRACTSCAN": "15370", "SCANS": "15370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7x-2920000000-32a864455399b9a7013c"}, "peaks": [[71.012497, 262.0], [73.5979, 20.0], [74.548599, 22.0], [85.028198, 85.0], [87.0438, 187.0], [89.023102, 353.0], [96.998901, 55.0], [101.023201, 378.0], [101.059502, 323.0], [113.0233, 125.0], [124.837601, 21.0], [125.023003, 30.0], [129.017807, 22.0], [131.033798, 622.0], [149.044296, 399.0], [161.044098, 45.0], [165.1548, 22.0], [175.665207, 20.0], [184.105499, 20.0], [191.037994, 50.0], [191.055405, 999.0], [206.372696, 25.0], [215.1241, 23.0], [232.744995, 23.0], [253.217407, 251.0], [261.0979, 27.0], [263.077515, 83.0], [275.113098, 32.0], [281.087708, 233.0], [293.087494, 92.0], [327.985596, 21.0], [343.213196, 34.0], [363.133209, 24.0], [377.147491, 30.0], [395.155914, 95.0], [465.199188, 111.0], [631.367981, 115.0], [701.412109, 64.0], [845.856384, 23.0], [897.495117, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 3-hydroxybenzoate (delta mass: 58.041 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:4125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336910", "EXTRACTSCAN": "15371", "SCANS": "15371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-2930000000-95b726cf9d4bb1d5eec2"}, "peaks": [[60.851101, 13.0], [65.399803, 12.0], [69.208298, 49.0], [69.2127, 52.0], [69.672401, 11.0], [82.004501, 28.0], [85.141098, 14.0], [92.025299, 93.0], [95.012703, 90.0], [96.779099, 39.0], [107.048798, 18.0], [108.020401, 218.0], [111.044502, 13.0], [121.027901, 20.0], [132.686905, 14.0], [135.043396, 17.0], [136.015305, 113.0], [151.038803, 999.0], [152.041397, 13.0], [155.106995, 61.0], [160.117203, 13.0], [165.091202, 22.0], [191.070007, 26.0], [193.049606, 114.0], [209.060806, 14.0], [209.080994, 665.0], [209.117401, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 468.1491 Da; putative annotation: N/A; putative formula: C29H25O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336911", "EXTRACTSCAN": "15372", "SCANS": "15372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-2731392100-c81c9c8810885d56e162"}, "peaks": [[71.012802, 126.0], [73.028397, 107.0], [77.8451, 68.0], [85.028801, 62.0], [89.023102, 140.0], [101.023903, 83.0], [113.023399, 272.0], [124.3694, 57.0], [125.0233, 81.0], [131.034103, 244.0], [141.433105, 55.0], [149.0448, 268.0], [151.270493, 69.0], [153.034302, 58.0], [197.4077, 52.0], [198.974503, 67.0], [199.076401, 60.0], [205.248703, 59.0], [212.315201, 68.0], [221.922501, 89.0], [245.067398, 174.0], [263.078003, 130.0], [323.098206, 82.0], [395.120789, 208.0], [419.119202, 86.0], [455.143585, 162.0], [467.14151, 279.0], [527.16272, 999.0], [587.184875, 359.0], [599.180786, 180.0], [659.202087, 349.0], [719.225281, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 43.0077 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:4135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336912", "EXTRACTSCAN": "15373", "SCANS": "15373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-1900000000-b267a2ace55aaa4e5664"}, "peaks": [[42.000099, 258.0], [58.032799, 101.0], [102.021202, 401.0], [116.051498, 999.0], [128.020401, 600.0], [136.042404, 309.0], [187.054504, 544.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 476.1085 Da; putative annotation: N/A; putative formula: C26H20O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:3039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336913", "EXTRACTSCAN": "15374", "SCANS": "15374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-2900100000-5c84c3e234b50310e7bb"}, "peaks": [[67.420601, 28.0], [69.034203, 36.0], [71.013397, 190.0], [79.4804, 27.0], [81.034203, 208.0], [81.745598, 29.0], [83.049896, 999.0], [83.054802, 60.0], [85.029404, 147.0], [90.356201, 30.0], [93.034401, 293.0], [95.013702, 96.0], [99.624397, 28.0], [101.024597, 64.0], [107.107002, 27.0], [108.022003, 160.0], [109.029503, 925.0], [111.045197, 526.0], [113.024597, 81.0], [116.558701, 32.0], [121.029503, 840.0], [122.037201, 997.0], [123.008598, 57.0], [123.045197, 449.0], [127.040298, 103.0], [135.045197, 71.0], [137.024307, 599.0], [138.032394, 73.0], [139.040207, 638.0], [149.0242, 38.0], [153.019394, 508.0], [155.035004, 364.0], [161.045395, 204.0], [163.039902, 38.0], [179.846603, 30.0], [192.675003, 31.0], [215.071304, 42.0], [247.531296, 32.0], [283.082703, 124.0], [285.097198, 56.0], [301.09259, 118.0], [315.071198, 60.0], [317.087708, 107.0], [337.094086, 30.0], [367.422302, 41.0], [423.129486, 370.0], [439.124695, 895.0], [517.174011, 58.0], [774.316223, 38.0], [792.453308, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 119.0569 Da; putative annotation: N/A; putative formula: C4H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_18:scan:3956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336914", "EXTRACTSCAN": "15375", "SCANS": "15375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-663ad21bdc4bcd126eec"}, "peaks": [[53.1437, 14.0], [59.012402, 111.0], [71.012199, 93.0], [72.007599, 147.0], [74.023102, 141.0], [89.022797, 149.0], [101.022598, 62.0], [113.0224, 26.0], [118.0494, 999.0], [119.033798, 23.0], [131.033905, 14.0], [143.034195, 20.0], [161.044296, 26.0], [179.054901, 260.0], [197.253693, 61.0], [197.275803, 53.0], [255.113098, 16.0], [273.952911, 15.0], [292.301788, 15.0], [304.214813, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 239.0549 Da; putative annotation: N/A; putative formula: C10H13N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_18:scan:3977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336915", "EXTRACTSCAN": "15376", "SCANS": "15376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0999-6900000000-c0927283bca14502e3b9"}, "peaks": [[50.914001, 39.0], [57.7756, 46.0], [59.012199, 608.0], [71.012199, 584.0], [81.260399, 47.0], [85.027702, 68.0], [87.007202, 67.0], [89.022797, 768.0], [95.0121, 54.0], [100.038399, 78.0], [101.022797, 378.0], [113.022697, 879.0], [119.033096, 272.0], [131.032898, 176.0], [143.033096, 65.0], [161.043701, 257.0], [179.054596, 999.0], [199.508499, 81.0], [199.5271, 83.0], [221.065201, 214.0], [304.219696, 49.0], [418.113495, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 118.027 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_D_FrNEG:scan:3731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336916", "EXTRACTSCAN": "15377", "SCANS": "15377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9300000000-a99721ccfda71034a5fe"}, "peaks": [[59.013199, 171.0], [59.013401, 263.0], [59.013599, 246.0], [61.9879, 240.0], [61.988201, 237.0], [71.013, 324.0], [71.013199, 653.0], [71.013496, 999.0], [71.013802, 975.0], [71.014099, 616.0], [71.014397, 283.0], [72.992897, 195.0], [73.029297, 195.0], [79.956802, 242.0], [79.9571, 394.0], [79.957397, 435.0], [79.957802, 295.0], [80.964302, 187.0], [80.9646, 411.0], [80.964996, 655.0], [80.965302, 694.0], [80.965698, 458.0], [80.966003, 224.0], [85.029297, 224.0], [85.029701, 254.0], [85.030098, 172.0], [89.0243, 164.0], [96.959602, 197.0], [96.960098, 292.0], [96.960503, 276.0], [96.960999, 171.0], [101.023399, 223.0], [101.023804, 389.0], [101.0243, 522.0], [101.024803, 426.0], [101.025299, 252.0], [113.023903, 174.0], [113.024498, 213.0], [161.0448, 224.0], [161.0457, 300.0], [161.046707, 238.0], [163.059906, 295.0], [163.060898, 469.0], [163.061798, 513.0], [163.062805, 348.0], [163.063797, 178.0], [253.093506, 172.0], [299.258514, 250.0], [299.260895, 291.0], [299.263397, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 (delta mass: 182.0687 Da; putative annotation: N/A; putative formula: C10H15O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F8:scan:544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336917", "EXTRACTSCAN": "15378", "SCANS": "15378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-f84bc1ab99326f6c2824"}, "peaks": [[53.316101, 63.0], [58.1395, 76.0], [61.634602, 71.0], [71.013397, 100.0], [104.120903, 70.0], [118.773102, 71.0], [140.883698, 66.0], [151.641403, 84.0], [182.058701, 325.0], [195.881805, 74.0], [197.081696, 999.0], [352.373688, 83.0], [364.092194, 101.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 364.2091 Da; putative annotation: N/A; putative formula: C22H28N4O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:11062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336918", "EXTRACTSCAN": "15379", "SCANS": "15379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9611100000-0a8561f16ebee1354a21"}, "peaks": [[52.047401, 99.0], [53.7789, 108.0], [54.583599, 103.0], [56.1623, 109.0], [57.2929, 122.0], [59.0131, 478.0], [59.595001, 121.0], [62.580601, 102.0], [69.584602, 124.0], [71.013298, 535.0], [73.0289, 496.0], [78.958603, 139.0], [83.013496, 187.0], [85.029099, 385.0], [85.770103, 139.0], [88.874496, 133.0], [89.024101, 334.0], [89.277397, 122.0], [91.913101, 274.0], [96.632698, 126.0], [101.0242, 999.0], [112.918503, 132.0], [113.024399, 555.0], [119.034798, 194.0], [130.801498, 145.0], [154.346603, 149.0], [161.0457, 324.0], [169.014099, 192.0], [171.102295, 269.0], [174.955902, 198.0], [188.055405, 134.0], [213.672897, 162.0], [225.149994, 135.0], [239.983398, 135.0], [287.129395, 149.0], [317.197205, 476.0], [329.233612, 254.0], [389.174408, 143.0], [466.280701, 155.0], [479.249786, 356.0], [511.022095, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinoline-2,8-diol (delta mass: 99.0677 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336919", "EXTRACTSCAN": "15380", "SCANS": "15380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-6ec944b71341a9412d5c"}, "peaks": [[40.999401, 26.0], [59.008801, 39.0], [61.986301, 39.0], [73.025398, 26.0], [77.043701, 13.0], [79.9561, 26.0], [80.962097, 13.0], [84.003601, 26.0], [85.026901, 13.0], [89.031998, 26.0], [94.978897, 13.0], [97.040398, 26.0], [98.018898, 13.0], [104.048897, 66.0], [105.024498, 13.0], [106.041, 26.0], [115.077003, 26.0], [119.045601, 26.0], [121.028801, 26.0], [122.031197, 53.0], [123.042503, 13.0], [124.039101, 26.0], [125.027199, 53.0], [131.034698, 53.0], [132.035599, 53.0], [133.030701, 26.0], [134.031097, 13.0], [135.049896, 26.0], [136.013596, 13.0], [136.987305, 13.0], [142.031799, 26.0], [145.042404, 13.0], [147.031204, 13.0], [149.066101, 13.0], [150.992401, 13.0], [153.066605, 53.0], [155.098999, 26.0], [158.026901, 13.0], [159.030304, 183.0], [160.036804, 999.0], [161.017899, 13.0], [165.069901, 26.0], [187.074005, 39.0], [197.0336, 13.0], [199.165894, 26.0], [211.072601, 26.0], [229.089005, 39.0], [241.084198, 13.0], [258.934387, 39.0], [259.115387, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 342.2556 Da; putative annotation: N/A; putative formula: C23H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096954_n:scan:1593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336920", "EXTRACTSCAN": "15381", "SCANS": "15381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9611010000-d078b631a7aec3777342"}, "peaks": [[56.952499, 140.0], [57.0331, 165.0], [57.974098, 190.0], [59.012402, 999.0], [59.354198, 145.0], [59.4804, 187.0], [60.986099, 178.0], [67.4692, 192.0], [69.022301, 178.0], [69.694397, 168.0], [71.012299, 588.0], [72.991501, 173.0], [83.048798, 284.0], [89.022797, 802.0], [89.945602, 175.0], [100.038902, 279.0], [101.0233, 902.0], [112.984299, 827.0], [113.022797, 478.0], [119.033897, 460.0], [192.718002, 206.0], [209.079498, 252.0], [218.168701, 224.0], [233.114899, 223.0], [249.110306, 287.0], [304.348694, 187.0], [310.915192, 208.0], [312.467285, 262.0], [341.25061, 314.0], [521.312012, 783.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 104.0107 Da; putative annotation: N/A; putative formula: C3H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336921", "EXTRACTSCAN": "15382", "SCANS": "15382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-2900000000-ae75541099104a0b6ea6"}, "peaks": [[70.028099, 226.0], [71.012199, 89.0], [71.3507, 23.0], [73.039101, 47.0], [75.138802, 18.0], [82.028397, 25.0], [83.023399, 179.0], [87.006798, 19.0], [87.053802, 22.0], [94.979401, 49.0], [96.0075, 140.0], [96.0439, 52.0], [97.039299, 71.0], [98.023102, 30.0], [98.059799, 43.0], [99.0187, 57.0], [101.9916, 18.0], [110.010498, 59.0], [111.018501, 66.0], [111.054802, 30.0], [113.034302, 167.0], [113.071098, 23.0], [114.018097, 458.0], [114.054703, 56.0], [123.055199, 73.0], [124.039001, 181.0], [125.034203, 306.0], [127.050697, 20.0], [131.044403, 131.0], [141.065598, 719.0], [149.0345, 40.0], [167.044998, 260.0], [171.040802, 27.0], [185.055801, 999.0], [211.035004, 67.0], [229.0457, 174.0], [229.080902, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 114.0197 Da; putative annotation: N/A; putative formula: CH3N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S6-0803-NEG:scan:2479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336922", "EXTRACTSCAN": "15383", "SCANS": "15383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0689000000-ad8d0d1f06c4694acde2"}, "peaks": [[128.036102, 305.0], [143.045502, 98.0], [146.041702, 128.0], [160.003693, 201.0], [254.093094, 169.0], [272.082794, 785.0], [306.075287, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 312.1422 Da; putative annotation: N/A; putative formula: C12H24O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336923", "EXTRACTSCAN": "15384", "SCANS": "15384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-7912300000-80704b7fe59d43792ebc"}, "peaks": [[55.017601, 147.0], [59.0126, 91.0], [67.6651, 41.0], [69.033096, 55.0], [69.292099, 44.0], [69.3311, 49.0], [71.012497, 632.0], [73.028099, 541.0], [79.0177, 169.0], [81.033401, 46.0], [83.012497, 339.0], [85.028198, 251.0], [85.999702, 41.0], [87.007599, 73.0], [95.012497, 100.0], [97.028099, 262.0], [99.007599, 363.0], [101.023201, 687.0], [109.027901, 41.0], [112.015404, 104.0], [113.023201, 338.0], [115.039001, 149.0], [116.927299, 63.0], [117.054497, 57.0], [125.023399, 214.0], [127.038696, 42.0], [127.0495, 63.0], [139.0392, 92.0], [141.054703, 165.0], [143.033905, 289.0], [157.049805, 75.0], [159.065094, 81.0], [161.044601, 999.0], [171.065308, 80.0], [175.060196, 318.0], [193.070694, 58.0], [202.071304, 49.0], [219.0867, 45.0], [233.1026, 84.0], [251.1138, 43.0], [259.080811, 48.0], [293.124786, 237.0], [307.140015, 68.0], [335.134399, 167.0], [349.150604, 590.0], [391.156189, 47.0], [393.086914, 58.0], [427.181305, 645.0], [473.122498, 57.0], [473.186401, 724.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 162.0397 Da; putative annotation: N/A; putative formula: C4H10N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_3:scan:298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336924", "EXTRACTSCAN": "15385", "SCANS": "15385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-077i-5901000000-caf8e98d33c2e2ae6339"}, "peaks": [[55.015202, 15.0], [57.0308, 41.0], [59.009998, 126.0], [67.014801, 15.0], [69.030403, 37.0], [71.009598, 152.0], [72.9888, 465.0], [73.0252, 496.0], [83.009201, 34.0], [85.024803, 360.0], [85.0299, 13.0], [87.003799, 20.0], [95.008797, 69.0], [99.003601, 105.0], [101.019203, 180.0], [103.034897, 21.0], [113.018799, 706.0], [114.997902, 87.0], [129.013199, 139.0], [131.028793, 624.0], [132.032196, 11.0], [157.007294, 208.0], [175.017197, 999.0], [176.021103, 15.0], [295.055603, 13.0], [355.075012, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 250.1207 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:9699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336925", "EXTRACTSCAN": "15386", "SCANS": "15386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-1901140000-e69c23da4bb7c561007a"}, "peaks": [[75.701599, 75.0], [78.590202, 76.0], [89.023697, 243.0], [89.793701, 75.0], [93.485497, 76.0], [101.023903, 196.0], [102.567001, 66.0], [108.0214, 187.0], [109.028702, 289.0], [113.023499, 132.0], [119.033798, 130.0], [123.044502, 97.0], [152.010696, 618.0], [153.018204, 346.0], [173.530396, 342.0], [173.549301, 884.0], [204.778702, 83.0], [315.071594, 326.0], [336.490692, 93.0], [380.321899, 81.0], [425.304199, 100.0], [457.330505, 365.0], [519.18927, 169.0], [519.32373, 376.0], [521.201904, 108.0], [548.190186, 97.0], [565.192383, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 1.9956 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B1_183:scan:212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336926", "EXTRACTSCAN": "15387", "SCANS": "15387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7739000000-27dfd29fffd89ba3863a"}, "peaks": [[53.918301, 10.0], [55.018101, 15.0], [57.033798, 20.0], [59.0131, 263.0], [69.033997, 12.0], [71.0131, 134.0], [73.028603, 64.0], [81.1689, 13.0], [81.3647, 11.0], [83.013298, 28.0], [85.028999, 113.0], [87.008202, 30.0], [89.024002, 55.0], [92.2854, 11.0], [99.0084, 83.0], [101.024002, 228.0], [113.0243, 116.0], [119.034599, 18.0], [120.287399, 11.0], [125.024498, 14.0], [131.034805, 11.0], [143.035294, 30.0], [159.029099, 19.0], [161.0457, 198.0], [165.444397, 15.0], [179.057602, 16.0], [181.052002, 103.0], [205.037201, 13.0], [215.718002, 13.0], [221.066696, 398.0], [323.098602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 79.9658 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:1550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336927", "EXTRACTSCAN": "15388", "SCANS": "15388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-d7592b61f3753ea93647"}, "peaks": [[79.956497, 87.0], [79.9571, 114.0], [79.957802, 89.0], [133.026794, 148.0], [133.028305, 248.0], [133.029694, 300.0], [133.031204, 220.0], [133.0327, 123.0], [134.035095, 108.0], [134.036606, 171.0], [134.037994, 177.0], [134.039505, 116.0], [135.042999, 60.0], [135.044403, 94.0], [135.045898, 93.0], [137.023193, 72.0], [137.024704, 90.0], [137.026199, 67.0], [149.056198, 59.0], [149.057999, 133.0], [149.059692, 214.0], [149.061401, 231.0], [149.063095, 155.0], [149.064804, 79.0], [161.020493, 74.0], [161.0224, 130.0], [161.024307, 173.0], [161.026306, 137.0], [161.028198, 80.0], [178.062607, 89.0], [178.064896, 87.0], [193.041107, 61.0], [193.043594, 220.0], [193.046204, 533.0], [193.048706, 874.0], [193.0513, 999.0], [193.053802, 700.0], [193.056396, 376.0], [193.058899, 111.0], [193.081696, 103.0], [193.084305, 177.0], [193.086807, 234.0], [193.089401, 184.0], [193.091904, 104.0], [273.00119, 63.0], [273.005402, 97.0], [273.009705, 95.0], [273.039703, 71.0], [273.043915, 91.0], [273.048187, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 542.1905 Da; putative annotation: N/A; putative formula: C22H27N10O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_BA4_01_3067:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336928", "EXTRACTSCAN": "15389", "SCANS": "15389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0904003000-e76dd60bc56e38e29675"}, "peaks": [[101.020699, 164.0], [151.038605, 999.0], [161.039795, 196.0], [169.1819, 74.0], [311.126892, 134.0], [342.108185, 109.0], [357.143494, 337.0], [358.127991, 80.0], [647.223877, 184.0], [665.198425, 77.0], [665.24353, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate (delta mass: 447.1601 Da; putative annotation: N/A; putative formula: C16H25N5O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "893.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_GE12_01_3134:scan:322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336929", "EXTRACTSCAN": "15390", "SCANS": "15390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0590300000-463f2461f036b8e53ee1"}, "peaks": [[105.166496, 18.0], [147.065308, 981.0], [148.066895, 62.0], [149.783203, 34.0], [160.036804, 68.0], [160.956604, 30.0], [174.057495, 48.0], [174.102097, 39.0], [188.056396, 40.0], [206.001694, 108.0], [208.108902, 21.0], [236.108307, 38.0], [237.106705, 44.0], [238.082703, 37.0], [252.100296, 30.0], [254.1203, 57.0], [278.114014, 55.0], [280.098999, 760.0], [282.035889, 54.0], [296.049103, 41.0], [298.030792, 29.0], [298.064606, 999.0], [299.064392, 79.0], [300.1091, 49.0], [301.012512, 33.0], [302.269104, 25.0], [316.091492, 26.0], [445.536194, 24.0], [446.136292, 650.0], [447.147797, 275.0], [448.13501, 21.0], [461.633209, 23.0], [461.903412, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 428.2153 Da; putative annotation: N/A; putative formula: C22H37O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336930", "EXTRACTSCAN": "15391", "SCANS": "15391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9501020000-991d097ee39cfc037c00"}, "peaks": [[53.467201, 29.0], [59.012798, 402.0], [71.012802, 299.0], [73.028503, 104.0], [75.249298, 30.0], [75.283699, 30.0], [81.806999, 35.0], [83.024002, 999.0], [85.028397, 94.0], [88.721802, 29.0], [89.023399, 274.0], [96.959, 384.0], [101.019897, 39.0], [101.023399, 562.0], [101.956802, 30.0], [103.039001, 62.0], [104.998703, 38.0], [110.695198, 29.0], [113.023201, 187.0], [118.341499, 33.0], [119.033897, 205.0], [130.092194, 35.0], [131.689102, 31.0], [143.033997, 77.0], [161.044495, 201.0], [163.060501, 85.0], [170.688004, 44.0], [179.055298, 83.0], [189.092499, 34.0], [209.369293, 33.0], [218.378204, 64.0], [221.154099, 67.0], [227.9198, 34.0], [247.082306, 32.0], [303.508606, 55.0], [383.206909, 358.0], [529.264526, 720.0], [558.286377, 32.0], [561.287781, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 478.2955 Da; putative annotation: N/A; putative formula: C29H34N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.352000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336931", "EXTRACTSCAN": "15392", "SCANS": "15392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-8902202000-fea023affc09310f0b2e"}, "peaks": [[56.699902, 230.0], [59.012901, 794.0], [60.444401, 213.0], [71.012901, 678.0], [72.775497, 247.0], [85.028603, 297.0], [87.8591, 223.0], [89.023499, 390.0], [101.023499, 999.0], [113.023399, 529.0], [119.033699, 278.0], [147.418503, 237.0], [161.044998, 411.0], [174.897095, 224.0], [182.608704, 214.0], [187.261505, 262.0], [217.772507, 229.0], [303.506287, 703.0], [311.286102, 238.0], [465.286194, 925.0], [592.63147, 256.0], [611.345276, 878.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 147.0531 Da; putative annotation: N/A; putative formula: C5H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336932", "EXTRACTSCAN": "15393", "SCANS": "15393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-8912000000-d7f5bd1fcbc1e82819cf"}, "peaks": [[56.6562, 30.0], [58.488201, 27.0], [59.012798, 874.0], [62.825699, 35.0], [64.073097, 28.0], [65.443901, 29.0], [69.235901, 30.0], [71.012901, 83.0], [71.672699, 31.0], [74.748802, 36.0], [86.5868, 38.0], [89.0233, 112.0], [101.023102, 32.0], [102.054901, 84.0], [110.023697, 29.0], [113.0233, 73.0], [119.033798, 59.0], [128.034195, 88.0], [146.044998, 999.0], [179.055405, 109.0], [184.908295, 28.0], [216.1595, 114.0], [226.692795, 34.0], [231.793793, 33.0], [238.389206, 34.0], [272.572693, 36.0], [284.627991, 35.0], [302.366211, 29.0], [303.509491, 62.0], [341.108398, 342.0], [351.278503, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 70.0059 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336933", "EXTRACTSCAN": "15394", "SCANS": "15394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7921000000-ebf8d9e3994aaa417a79"}, "peaks": [[59.013599, 42.0], [71.013603, 80.0], [73.029297, 116.0], [76.459801, 23.0], [85.029503, 166.0], [87.008698, 999.0], [103.040001, 205.0], [113.024597, 153.0], [115.003601, 87.0], [122.215797, 27.0], [127.040398, 52.0], [129.019394, 57.0], [157.014496, 120.0], [175.024796, 982.0], [193.539001, 27.0], [217.035706, 315.0], [247.044998, 74.0], [277.056488, 135.0], [337.077515, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 118.0052 Da; putative annotation: N/A; putative formula: C7H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:1452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336934", "EXTRACTSCAN": "15395", "SCANS": "15395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9820100000-1289d521896541b866dd"}, "peaks": [[55.0182, 26.0], [58.005299, 70.0], [59.0103, 27.0], [59.013199, 440.0], [69.033997, 243.0], [71.013397, 939.0], [72.992599, 132.0], [73.029099, 114.0], [75.008202, 45.0], [79.018402, 57.0], [81.034203, 65.0], [83.013496, 72.0], [85.029297, 157.0], [87.008301, 42.0], [89.0242, 999.0], [93.034401, 35.0], [95.013702, 187.0], [97.029404, 199.0], [99.008698, 175.0], [101.024399, 165.0], [107.013802, 179.0], [108.021896, 198.0], [109.029297, 85.0], [113.0242, 73.0], [115.039902, 98.0], [121.029503, 121.0], [123.008797, 169.0], [123.045197, 93.0], [125.024399, 734.0], [131.034607, 148.0], [133.029205, 41.0], [135.008896, 544.0], [137.0242, 27.0], [143.035294, 40.0], [147.008698, 109.0], [149.024704, 33.0], [149.0457, 165.0], [152.011505, 132.0], [153.019806, 84.0], [161.0242, 62.0], [161.046005, 29.0], [166.026901, 28.0], [167.034897, 188.0], [175.003006, 31.0], [191.056107, 108.0], [233.066605, 483.0], [293.056793, 32.0], [293.087891, 446.0], [429.103699, 635.0], [461.104401, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE10 (delta mass: 66.0586 Da; putative annotation: N/A; putative formula: C4H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_B_Sept_m1:scan:772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336935", "EXTRACTSCAN": "15396", "SCANS": "15396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0554-9621000000-8093534729aa459012ee"}, "peaks": [[58.222, 29.0], [59.008598, 57.0], [71.300697, 41.0], [71.304001, 36.0], [73.035896, 35.0], [74.019997, 59.0], [74.613998, 32.0], [78.954803, 332.0], [79.030403, 36.0], [80.961304, 60.0], [82.026001, 64.0], [87.005997, 999.0], [88.037804, 57.0], [89.021896, 69.0], [94.710602, 34.0], [96.968697, 455.0], [98.060402, 85.0], [100.039597, 53.0], [101.058502, 33.0], [101.071198, 47.0], [109.015999, 173.0], [109.459198, 34.0], [113.035004, 65.0], [118.965599, 34.0], [124.006599, 47.0], [127.050697, 42.0], [128.034393, 296.0], [130.061295, 28.0], [130.086594, 220.0], [141.102905, 40.0], [143.118896, 34.0], [145.061493, 76.0], [146.960403, 129.0], [147.3974, 38.0], [162.054993, 77.0], [170.045303, 62.0], [174.955597, 145.0], [197.129105, 198.0], [206.046005, 48.0], [210.0383, 68.0], [210.076706, 68.0], [241.1194, 582.0], [242.121902, 52.0], [304.913788, 52.0], [308.098785, 225.0], [355.160706, 46.0], [356.147308, 171.0], [372.232208, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 134.0731 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:9022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336936", "EXTRACTSCAN": "15397", "SCANS": "15397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0920000000-ba84b35d76bc1162805e"}, "peaks": [[84.817902, 79.0], [133.657898, 84.0], [135.045898, 112.0], [148.053802, 117.0], [148.754303, 108.0], [164.063705, 71.0], [173.498001, 93.0], [173.517395, 206.0], [173.530396, 303.0], [173.545593, 999.0], [173.558197, 288.0], [173.575897, 128.0], [173.593704, 83.0], [176.037003, 110.0], [178.052597, 875.0], [207.030899, 75.0], [209.847397, 75.0], [241.912994, 79.0], [270.115601, 90.0], [297.103607, 519.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 85.0382 Da; putative annotation: N/A; putative formula: CH3N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF63_NEG:scan:4142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336937", "EXTRACTSCAN": "15398", "SCANS": "15398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-6900000000-dbd9b1926cb1016690f9"}, "peaks": [[59.132099, 70.0], [59.520199, 84.0], [60.801102, 71.0], [67.420403, 81.0], [67.513397, 80.0], [67.819801, 71.0], [70.594498, 75.0], [71.013298, 172.0], [72.9925, 334.0], [73.0289, 136.0], [83.010597, 91.0], [85.028702, 285.0], [88.091904, 73.0], [89.023697, 143.0], [95.013298, 119.0], [95.023804, 89.0], [95.721001, 90.0], [101.023903, 168.0], [103.003098, 99.0], [113.023903, 730.0], [131.034195, 189.0], [134.240707, 87.0], [158.637894, 87.0], [159.672195, 70.0], [173.809402, 77.0], [178.058304, 81.0], [193.0345, 999.0], [196.069595, 364.0], [204.918198, 78.0], [255.953293, 90.0], [278.011292, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 700.2367 Da; putative annotation: N/A; putative formula: C35H40O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336938", "EXTRACTSCAN": "15399", "SCANS": "15399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ul0-1951300000-3d8c927854aa25662027"}, "peaks": [[63.023399, 24.0], [65.0028, 68.0], [81.034203, 13.0], [83.013496, 88.0], [93.034401, 77.0], [107.013901, 228.0], [119.050301, 439.0], [121.029503, 14.0], [123.045097, 54.0], [125.024498, 70.0], [143.049896, 11.0], [145.029495, 58.0], [149.023895, 13.0], [151.003693, 999.0], [161.060806, 14.0], [165.019302, 90.0], [167.035095, 151.0], [167.049301, 10.0], [169.014099, 28.0], [177.019501, 69.0], [178.998795, 17.0], [179.034805, 15.0], [185.060699, 39.0], [187.0401, 41.0], [193.014801, 12.0], [227.035507, 22.0], [227.071701, 42.0], [229.050705, 13.0], [243.029495, 44.0], [253.050903, 10.0], [254.021896, 12.0], [255.030304, 140.0], [271.025513, 311.0], [271.061493, 614.0], [272.030396, 20.0], [273.076599, 103.0], [300.027588, 337.0], [301.034912, 57.0], [302.034485, 13.0], [313.055115, 30.0], [433.069489, 188.0], [433.123108, 676.0], [434.082214, 15.0], [435.079193, 13.0], [435.137299, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 1192.5142 Da; putative annotation: N/A; putative formula: C68H76N2O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1355.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:2602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336939", "EXTRACTSCAN": "15400", "SCANS": "15400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9700000000-0d88bd6594765e6bb439"}, "peaks": [[52.323799, 119.0], [59.012402, 999.0], [60.2738, 132.0], [62.1432, 125.0], [65.974602, 119.0], [71.012299, 466.0], [73.028297, 161.0], [83.012497, 132.0], [85.028198, 539.0], [87.007202, 375.0], [89.023003, 432.0], [91.8666, 177.0], [99.007599, 193.0], [101.023003, 474.0], [103.039001, 334.0], [113.023102, 559.0], [121.615097, 143.0], [125.0233, 249.0], [127.038696, 475.0], [129.067795, 128.0], [130.628601, 137.0], [143.033997, 214.0], [163.059998, 319.0], [347.674896, 160.0], [379.58551, 153.0], [520.604187, 168.0], [801.701782, 200.0], [1174.604736, 171.0], [1236.085327, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 191.0965 Da; putative annotation: N/A; putative formula: C10H14N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336940", "EXTRACTSCAN": "15401", "SCANS": "15401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-6de52d2ae052fa7c5c9f"}, "peaks": [[81.032997, 22.0], [83.048698, 22.0], [85.028, 90.0], [127.038902, 45.0], [133.028305, 76.0], [134.036102, 374.0], [134.403198, 11.0], [135.040497, 12.0], [136.014999, 11.0], [137.022995, 17.0], [149.060104, 63.0], [155.033798, 39.0], [160.015701, 38.0], [175.0392, 34.0], [177.0186, 40.0], [178.026596, 72.0], [179.0327, 16.0], [192.042603, 27.0], [193.050003, 999.0], [199.758194, 12.0], [207.139694, 10.0], [210.084702, 153.0], [211.725998, 11.0], [235.061401, 14.0], [321.09671, 11.0], [349.093201, 19.0], [369.114105, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-L-gulonic acid (delta mass: 88.0156 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:61", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336941", "EXTRACTSCAN": "15402", "SCANS": "15402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9620000000-d1c7422ecc2f34e1a220"}, "peaks": [[59.009499, 46.0], [59.012501, 999.0], [62.632198, 30.0], [67.469398, 21.0], [68.996696, 43.0], [69.033401, 22.0], [69.233597, 21.0], [69.761597, 23.0], [69.914001, 25.0], [71.012497, 680.0], [71.016098, 16.0], [72.991898, 114.0], [73.028, 143.0], [75.007301, 137.0], [75.563499, 23.0], [81.033501, 25.0], [83.012299, 61.0], [85.028, 161.0], [87.007301, 245.0], [89.023102, 327.0], [99.007599, 109.0], [101.023003, 464.0], [103.002296, 716.0], [103.918999, 26.0], [110.929604, 21.0], [111.007401, 27.0], [113.022697, 138.0], [117.017899, 73.0], [119.033401, 81.0], [125.022797, 35.0], [129.017593, 87.0], [131.033401, 59.0], [141.018204, 64.0], [147.028305, 110.0], [147.760193, 25.0], [159.028397, 60.0], [161.007599, 23.0], [171.027603, 30.0], [177.038803, 27.0], [178.375702, 24.0], [185.696396, 31.0], [191.018494, 73.0], [194.464401, 28.0], [221.065903, 654.0], [238.437897, 27.0], [281.051514, 323.0], [281.249207, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7,8-Dihydroxy-4-methylcoumarin (delta mass: 87.9795 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:5745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336942", "EXTRACTSCAN": "15403", "SCANS": "15403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-0eec0b98dfbf12f13066"}, "peaks": [[59.013199, 11.0], [73.425598, 11.0], [89.130898, 10.0], [91.914001, 17.0], [95.050003, 18.0], [101.0243, 11.0], [103.055199, 14.0], [112.363098, 10.0], [112.528198, 12.0], [119.0504, 54.0], [135.045502, 29.0], [147.045303, 23.0], [163.039993, 173.0], [164.044006, 16.0], [165.055603, 151.0], [166.059006, 17.0], [171.526505, 11.0], [173.024307, 62.0], [174.027603, 13.0], [189.126297, 13.0], [191.035004, 999.0], [192.0383, 126.0], [193.050797, 34.0], [209.0457, 42.0], [219.030396, 14.0], [235.024597, 103.0], [236.028397, 29.0], [237.040405, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 310.9934 Da; putative annotation: N/A; putative formula: C13H5N5OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:11565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336943", "EXTRACTSCAN": "15404", "SCANS": "15404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-2903000000-73fe158af54770ecf115"}, "peaks": [[54.812901, 53.0], [65.630997, 41.0], [67.372902, 45.0], [71.013, 143.0], [73.028801, 77.0], [78.468697, 48.0], [83.013199, 76.0], [83.0495, 51.0], [88.152496, 55.0], [90.305, 47.0], [93.034203, 329.0], [99.0084, 72.0], [101.024101, 128.0], [104.8694, 56.0], [109.029099, 74.0], [111.044998, 999.0], [111.556801, 49.0], [112.791603, 49.0], [113.0243, 66.0], [123.008499, 52.0], [125.0242, 317.0], [125.823196, 54.0], [126.027901, 74.0], [127.364098, 50.0], [137.024399, 152.0], [153.575897, 50.0], [155.034698, 240.0], [157.014008, 90.0], [169.014099, 663.0], [171.102798, 79.0], [173.045197, 487.0], [186.746399, 48.0], [220.3638, 57.0], [245.336395, 53.0], [251.165298, 61.0], [275.020599, 107.0], [298.984985, 63.0], [300.998596, 394.0], [305.197388, 139.0], [316.030396, 95.0], [320.68631, 57.0], [327.21759, 154.0], [329.233398, 369.0], [391.0289, 80.0], [397.206512, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 306.1676 Da; putative annotation: N/A; putative formula: C14H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:10179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336944", "EXTRACTSCAN": "15405", "SCANS": "15405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-4921000000-12b3ff4fc1ab0064c517"}, "peaks": [[59.013199, 254.0], [64.022202, 108.0], [66.149399, 111.0], [66.243401, 120.0], [68.419899, 141.0], [71.013397, 453.0], [73.029198, 236.0], [75.0084, 128.0], [85.029198, 278.0], [86.173302, 118.0], [86.178902, 117.0], [90.716499, 122.0], [90.889297, 108.0], [91.9132, 201.0], [98.206001, 109.0], [101.0243, 413.0], [109.737602, 132.0], [110.765503, 120.0], [113.024498, 406.0], [118.030602, 138.0], [119.061096, 134.0], [120.343498, 121.0], [123.008904, 209.0], [125.0243, 502.0], [130.849594, 142.0], [131.035004, 604.0], [136.224899, 125.0], [153.018997, 123.0], [156.949707, 144.0], [159.029999, 150.0], [161.045502, 481.0], [161.566498, 111.0], [163.362595, 116.0], [169.014206, 999.0], [171.250504, 118.0], [173.404205, 109.0], [180.973007, 138.0], [185.562698, 131.0], [186.419403, 139.0], [217.144302, 423.0], [238.833099, 129.0], [241.035294, 202.0], [264.571686, 139.0], [265.460693, 119.0], [289.165497, 623.0], [294.548798, 137.0], [300.999115, 370.0], [303.061615, 126.0], [364.236511, 146.0], [376.547302, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 30.0069 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S3_W1:scan:2531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336945", "EXTRACTSCAN": "15406", "SCANS": "15406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0900000000-aa1a8282a9eded2e15bd"}, "peaks": [[58.030499, 16.0], [59.014702, 16.0], [71.012199, 35.0], [74.024803, 18.0], [83.024002, 28.0], [112.026497, 152.0], [113.036697, 131.0], [114.058601, 44.0], [125.038597, 195.0], [138.041397, 72.0], [141.067307, 421.0], [153.0672, 534.0], [171.073303, 107.0], [185.055298, 999.0], [185.073196, 84.0], [197.055298, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 174.0327 Da; putative annotation: N/A; putative formula: C3H6N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:189_p3_240min_VM_UR_Claudia_r1_DDA_NEG:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336946", "EXTRACTSCAN": "15407", "SCANS": "15407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ec-3960000000-88ed864433979aff32c1"}, "peaks": [[85.381302, 218.0], [88.886497, 94.0], [91.274803, 129.0], [91.2799, 93.0], [91.302101, 257.0], [91.310997, 107.0], [91.334503, 161.0], [91.351601, 91.0], [91.376297, 107.0], [91.382797, 111.0], [91.413498, 104.0], [91.4338, 87.0], [120.255302, 173.0], [127.515198, 181.0], [127.558403, 153.0], [127.566597, 100.0], [127.6035, 117.0], [127.632797, 88.0], [127.644997, 104.0], [135.029907, 679.0], [143.113602, 122.0], [149.045395, 128.0], [161.026093, 555.0], [173.062805, 97.0], [175.041397, 183.0], [187.042099, 200.0], [190.4673, 239.0], [190.524307, 105.0], [190.542603, 154.0], [190.606796, 104.0], [190.624893, 161.0], [190.682404, 99.0], [190.701797, 93.0], [191.036804, 287.0], [191.073303, 243.0], [191.875504, 148.0], [199.997192, 89.0], [200.8927, 167.0], [205.051895, 226.0], [233.047104, 999.0], [239.678604, 159.0], [245.047806, 103.0], [263.01889, 133.0], [263.057587, 911.0], [283.851715, 321.0], [293.067108, 302.0], [305.068512, 149.0], [307.853394, 100.0], [314.802704, 101.0], [314.957611, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of QUINIC ACID (delta mass: 261.0611 Da; putative annotation: N/A; putative formula: C9H7N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N9_neg_1:scan:1322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336947", "EXTRACTSCAN": "15408", "SCANS": "15408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9820000000-cf9cd60cf4e46163a8d3"}, "peaks": [[57.0336, 104.0], [59.012798, 195.0], [59.281898, 96.0], [62.739101, 95.0], [70.492599, 103.0], [71.032303, 96.0], [72.991798, 229.0], [78.917801, 243.0], [79.956299, 189.0], [80.915497, 160.0], [80.963997, 185.0], [83.049004, 119.0], [85.028397, 235.0], [87.007599, 404.0], [96.604797, 97.0], [96.959099, 148.0], [107.048401, 102.0], [111.044403, 119.0], [113.023903, 125.0], [116.927597, 227.0], [121.064796, 112.0], [126.904602, 133.0], [137.059799, 112.0], [145.025803, 160.0], [151.0746, 110.0], [165.091202, 130.0], [191.054504, 999.0], [198.670197, 90.0], [220.062698, 411.0], [241.084793, 105.0], [260.074493, 118.0], [279.03891, 118.0], [284.05719, 107.0], [303.157806, 134.0], [452.198914, 114.0], [452.332306, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 4.4325 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S057:scan:12149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336948", "EXTRACTSCAN": "15409", "SCANS": "15409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0209000000-e2c6cb4bb53f6c76dbe7"}, "peaks": [[105.069099, 40.0], [111.043602, 28.0], [111.080803, 28.0], [113.020599, 90.0], [113.033203, 14.0], [122.0401, 58.0], [131.037796, 45.0], [134.035294, 15.0], [139.0746, 77.0], [149.057205, 48.0], [151.035706, 32.0], [175.026199, 361.0], [176.040298, 35.0], [191.056503, 386.0], [193.049805, 279.0], [194.052795, 99.0], [231.001694, 40.0], [323.148407, 70.0], [334.13681, 48.0], [367.09491, 397.0], [367.122406, 175.0], [367.150391, 225.0], [368.091614, 187.0], [368.12561, 75.0], [369.029999, 563.0], [369.074799, 929.0], [370.031311, 349.0], [370.080414, 299.0], [370.088593, 50.0], [371.038605, 101.0], [371.054901, 25.0], [371.099091, 504.0], [371.131104, 999.0], [372.051086, 103.0], [372.095215, 101.0], [372.122498, 50.0], [372.138214, 50.0], [373.109985, 351.0], [373.147888, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 124.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S059:scan:6060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336949", "EXTRACTSCAN": "15410", "SCANS": "15410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0970000000-5739e594d1eb64762148"}, "peaks": [[119.0504, 237.0], [121.027901, 999.0], [122.034401, 421.0], [137.071396, 512.0], [181.047394, 511.0], [181.061493, 147.0], [222.991806, 975.0], [260.036285, 265.0], [261.003906, 748.0], [261.04541, 442.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 519.3608 Da; putative annotation: N/A; putative formula: C28H49N5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.437000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC11:scan:20133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336950", "EXTRACTSCAN": "15411", "SCANS": "15411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0011029000-0c2356455386ee765c02"}, "peaks": [[183.422897, 105.0], [195.281296, 105.0], [211.074295, 652.0], [227.198593, 105.0], [397.832214, 116.0], [398.158691, 473.0], [401.940796, 105.0], [552.341187, 463.0], [571.342407, 116.0], [594.382019, 904.0], [670.653687, 105.0], [684.42688, 662.0], [684.42688, 726.0], [684.42688, 999.0], [684.43103, 221.0], [684.435181, 673.0], [685.429077, 568.0], [685.674622, 126.0], [686.198914, 126.0], [686.423706, 547.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 370.1101 Da; putative annotation: N/A; putative formula: C18H18N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_21:scan:976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336951", "EXTRACTSCAN": "15412", "SCANS": "15412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0958140000-59360f083303ef6c367d"}, "peaks": [[101.025703, 253.0], [143.032898, 242.0], [143.036697, 205.0], [144.028595, 218.0], [161.0448, 335.0], [161.046906, 258.0], [161.046906, 301.0], [161.046906, 488.0], [161.048904, 999.0], [179.049301, 342.0], [179.053497, 251.0], [179.059906, 337.0], [180.058502, 313.0], [221.069504, 280.0], [221.069504, 298.0], [221.071899, 397.0], [221.071899, 473.0], [263.06311, 342.0], [263.075989, 208.0], [281.085602, 281.0], [281.085602, 328.0], [341.096497, 212.0], [341.111206, 234.0], [341.111206, 236.0], [341.111206, 280.0], [341.111206, 363.0], [341.111206, 377.0], [341.114197, 220.0], [341.114197, 298.0], [341.114197, 480.0], [342.118591, 208.0], [342.118591, 311.0], [383.121399, 203.0], [383.124512, 291.0], [384.123596, 205.0], [384.123596, 229.0], [384.123596, 256.0], [425.132599, 208.0], [426.122711, 225.0], [443.149597, 242.0], [545.172119, 227.0], [545.175781, 215.0], [545.179626, 266.0], [545.183289, 212.0], [587.163818, 294.0], [587.18689, 218.0], [587.18689, 392.0], [588.142212, 208.0], [588.165405, 239.0], [665.208923, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 126.3381 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.888000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DE1-2-2:scan:3523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336952", "EXTRACTSCAN": "15413", "SCANS": "15413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0250000090-4c0c27213b1ba9d34f8c"}, "peaks": [[150.662292, 21.0], [152.883408, 52.0], [152.995605, 31.0], [154.928101, 22.0], [156.679703, 20.0], [158.2211, 23.0], [161.993195, 23.0], [168.108704, 21.0], [168.318405, 22.0], [170.647995, 19.0], [171.751205, 21.0], [226.816498, 30.0], [227.983505, 30.0], [241.005402, 20.0], [241.012405, 79.0], [253.217697, 25.0], [255.233597, 47.0], [264.077606, 19.0], [281.248993, 292.0], [282.252106, 44.0], [290.096588, 22.0], [297.037506, 31.0], [298.014099, 19.0], [332.920807, 24.0], [341.241608, 20.0], [361.284607, 20.0], [417.242401, 83.0], [436.9823, 27.0], [579.294678, 77.0], [695.964722, 40.0], [744.553101, 24.0], [835.536072, 163.0], [861.55127, 999.0], [938.429626, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 214.0841 Da; putative annotation: N/A; putative formula: C10H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:1690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336953", "EXTRACTSCAN": "15414", "SCANS": "15414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vj-9448000000-05968f740d861fd1ce4a"}, "peaks": [[59.012501, 726.0], [71.012497, 418.0], [85.028198, 96.0], [87.466301, 79.0], [87.732597, 65.0], [89.023102, 160.0], [96.776199, 68.0], [97.064903, 75.0], [101.0233, 199.0], [113.023102, 123.0], [117.524002, 61.0], [119.033096, 90.0], [137.223495, 73.0], [139.075195, 212.0], [211.242798, 77.0], [213.076401, 235.0], [218.381607, 94.0], [295.10321, 521.0], [307.9104, 68.0], [319.139587, 999.0], [363.130096, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 721.6592 Da; putative annotation: N/A; putative formula: C46H83N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "900.715000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K7_neg1_BR1:scan:13829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336954", "EXTRACTSCAN": "15415", "SCANS": "15415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6900102070-4108157d762cd436722e"}, "peaks": [[71.012299, 155.0], [71.202904, 89.0], [75.136902, 20.0], [76.963898, 25.0], [87.006798, 29.0], [87.2342, 18.0], [89.022903, 447.0], [94.970596, 57.0], [97.2668, 20.0], [101.022903, 250.0], [110.645897, 20.0], [113.022903, 153.0], [119.033699, 321.0], [129.463593, 22.0], [131.033401, 39.0], [143.034302, 69.0], [149.044403, 39.0], [161.044693, 67.0], [177.318604, 21.0], [179.055099, 265.0], [192.8013, 21.0], [276.402313, 23.0], [395.387512, 42.0], [450.431488, 157.0], [692.656128, 310.0], [854.70813, 999.0], [854.874084, 43.0], [855.699829, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 25.9791 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:2483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336955", "EXTRACTSCAN": "15416", "SCANS": "15416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0560-9800000000-9045dd6ae5b0a5bff7fd"}, "peaks": [[56.070801, 20.0], [57.033798, 83.0], [58.005199, 105.0], [59.0131, 833.0], [65.897301, 25.0], [69.033997, 162.0], [71.013298, 282.0], [72.992599, 241.0], [73.028999, 50.0], [74.402702, 22.0], [75.008301, 42.0], [83.013496, 204.0], [83.733498, 29.0], [85.028999, 291.0], [87.0084, 262.0], [92.524002, 24.0], [95.013603, 70.0], [101.024399, 60.0], [103.003998, 38.0], [113.0242, 78.0], [115.003601, 197.0], [115.039902, 44.0], [117.019203, 82.0], [127.003601, 33.0], [129.019104, 90.0], [131.034897, 999.0], [138.492493, 23.0], [156.944504, 28.0], [175.025406, 139.0], [175.061005, 862.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 190.0479 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336956", "EXTRACTSCAN": "15417", "SCANS": "15417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9611000000-7faf210ee0e2c044cda7"}, "peaks": [[57.033501, 146.0], [59.012798, 819.0], [69.033501, 80.0], [71.012901, 864.0], [72.992104, 237.0], [73.028397, 518.0], [75.007896, 689.0], [81.0336, 257.0], [83.012703, 293.0], [85.028503, 999.0], [86.000099, 120.0], [87.007698, 608.0], [89.023201, 215.0], [95.012703, 103.0], [95.048698, 115.0], [97.028503, 264.0], [99.007797, 307.0], [99.044098, 370.0], [101.023804, 529.0], [109.028702, 181.0], [110.023598, 106.0], [111.007896, 163.0], [113.023598, 854.0], [113.131699, 79.0], [115.038902, 155.0], [124.039299, 107.0], [125.023804, 171.0], [125.060097, 79.0], [127.039101, 275.0], [129.018295, 278.0], [131.034897, 119.0], [137.023697, 96.0], [138.054398, 141.0], [139.0392, 107.0], [143.034103, 153.0], [145.049301, 120.0], [162.838394, 247.0], [163.059998, 192.0], [164.8349, 95.0], [177.075897, 304.0], [189.0401, 235.0], [190.085403, 81.0], [202.5056, 79.0], [207.050797, 141.0], [208.860703, 79.0], [221.569305, 107.0], [221.591507, 340.0], [290.944885, 85.0], [353.096191, 554.0], [353.144501, 529.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 45.182 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E7_NEG:scan:5073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336957", "EXTRACTSCAN": "15418", "SCANS": "15418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8429000000-eaaecf0c847fc1acf929"}, "peaks": [[57.171799, 55.0], [59.012402, 337.0], [62.209099, 55.0], [68.049202, 76.0], [70.555397, 60.0], [71.012398, 237.0], [73.028, 74.0], [81.633102, 65.0], [85.015297, 72.0], [85.028297, 63.0], [86.023598, 93.0], [89.023003, 212.0], [91.014999, 64.0], [100.038803, 88.0], [101.023003, 144.0], [103.211197, 65.0], [119.032898, 54.0], [130.049393, 258.0], [154.995102, 56.0], [179.055099, 104.0], [225.223007, 115.0], [246.344894, 73.0], [255.232498, 127.0], [279.057709, 62.0], [338.270996, 144.0], [341.108612, 999.0], [386.290894, 369.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 146.0368 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336958", "EXTRACTSCAN": "15419", "SCANS": "15419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o1-3901100000-6500717d427c5d03f4b9"}, "peaks": [[69.033897, 18.0], [71.013496, 35.0], [72.992699, 12.0], [81.034302, 123.0], [83.049896, 890.0], [85.029297, 11.0], [93.0345, 95.0], [101.024399, 14.0], [107.050499, 11.0], [107.194603, 10.0], [109.029503, 160.0], [111.045197, 131.0], [111.081497, 14.0], [117.034698, 218.0], [119.050201, 207.0], [121.029602, 142.0], [123.045403, 170.0], [126.576302, 10.0], [133.029099, 39.0], [135.045197, 28.0], [137.024307, 71.0], [145.029602, 999.0], [155.035095, 307.0], [161.024902, 47.0], [162.028702, 25.0], [163.027603, 11.0], [163.040298, 168.0], [199.061401, 19.0], [199.608704, 10.0], [269.082092, 20.0], [307.082489, 421.0], [368.062286, 10.0], [372.750885, 11.0], [409.236389, 12.0], [413.122498, 22.0], [423.128906, 67.0], [431.134796, 307.0], [485.103485, 17.0], [569.164795, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 178.0629 Da; putative annotation: N/A; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8LM_BESC-133-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run214:scan:2823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336959", "EXTRACTSCAN": "15420", "SCANS": "15420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-3904000000-a5273313b601c943c259"}, "peaks": [[50.758499, 10.0], [58.005299, 29.0], [59.0131, 93.0], [71.013298, 128.0], [72.992401, 12.0], [73.028801, 14.0], [74.990303, 31.0], [80.851601, 12.0], [82.304298, 13.0], [83.013496, 16.0], [85.029198, 25.0], [87.008698, 93.0], [89.0242, 246.0], [89.241898, 12.0], [101.0243, 167.0], [113.024597, 94.0], [119.034798, 165.0], [122.036697, 17.0], [126.324699, 14.0], [131.034393, 15.0], [136.990906, 59.0], [143.034805, 41.0], [145.029404, 112.0], [147.045197, 47.0], [149.0448, 16.0], [161.024597, 96.0], [161.045105, 42.0], [162.031998, 124.0], [165.055496, 30.0], [177.055603, 225.0], [179.055603, 70.0], [180.042694, 104.0], [195.065994, 521.0], [215.307495, 16.0], [267.085907, 45.0], [276.055115, 24.0], [319.139099, 33.0], [357.118408, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 232.0379 Da; putative annotation: N/A; putative formula: C5H8N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:1358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336960", "EXTRACTSCAN": "15421", "SCANS": "15421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8910000000-334362d02cdf85e6ec32"}, "peaks": [[57.0345, 200.0], [59.0135, 576.0], [69.0345, 186.0], [71.013603, 202.0], [72.992798, 630.0], [73.029198, 441.0], [75.008598, 218.0], [80.964996, 147.0], [83.049896, 161.0], [85.029198, 277.0], [87.0084, 458.0], [89.0242, 999.0], [97.029297, 245.0], [99.008698, 230.0], [99.045097, 224.0], [101.0243, 233.0], [109.065399, 147.0], [111.044701, 238.0], [112.039803, 138.0], [113.024101, 265.0], [116.9282, 136.0], [121.065804, 141.0], [123.044998, 147.0], [125.0242, 185.0], [125.061096, 181.0], [133.065796, 129.0], [135.081497, 191.0], [137.060303, 182.0], [146.4599, 178.0], [146.481293, 135.0], [146.491196, 136.0], [147.082001, 143.0], [149.060806, 193.0], [149.097504, 214.0], [151.076294, 156.0], [157.102493, 139.0], [159.081497, 138.0], [161.097305, 189.0], [163.076004, 143.0], [165.055298, 141.0], [165.092499, 192.0], [175.112701, 478.0], [177.091095, 183.0], [179.056396, 230.0], [191.108002, 171.0], [193.124298, 141.0], [201.091995, 242.0], [205.0867, 161.0], [219.102905, 267.0], [219.139206, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 420.1412 Da; putative annotation: N/A; putative formula: C15H25N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098469_n:scan:854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336961", "EXTRACTSCAN": "15422", "SCANS": "15422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9400000000-02ec1e18cd7cfbdef1f1"}, "peaks": [[50.373501, 149.0], [52.066898, 177.0], [58.596298, 161.0], [59.012299, 776.0], [63.0331, 162.0], [71.012299, 611.0], [74.012802, 176.0], [79.380203, 163.0], [83.012199, 252.0], [89.023102, 999.0], [91.829697, 204.0], [93.086502, 181.0], [101.023102, 353.0], [119.033699, 283.0], [128.182098, 185.0], [130.045395, 163.0], [142.182404, 172.0], [165.054703, 352.0], [168.5224, 184.0], [179.054901, 295.0], [186.701401, 227.0], [269.015594, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 336.1424 Da; putative annotation: N/A; putative formula: C17H25N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096925_n:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336962", "EXTRACTSCAN": "15423", "SCANS": "15423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6930000000-b0581e7ad1c96fe2bb69"}, "peaks": [[53.7299, 88.0], [55.017502, 93.0], [57.719299, 102.0], [59.012299, 300.0], [60.946098, 84.0], [71.012299, 442.0], [73.027901, 228.0], [83.012199, 323.0], [85.028099, 209.0], [87.043602, 174.0], [89.023003, 261.0], [95.012199, 102.0], [101.022797, 403.0], [113.023102, 535.0], [117.054298, 999.0], [125.023201, 173.0], [126.068199, 93.0], [143.033401, 118.0], [145.0495, 797.0], [157.049194, 148.0], [159.065308, 297.0], [207.175293, 128.0], [219.086807, 674.0], [221.067001, 241.0], [267.942688, 96.0], [279.108887, 363.0], [316.437714, 97.0], [367.106415, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 324.194 Da; putative annotation: N/A; putative formula: C18H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097016_n:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336963", "EXTRACTSCAN": "15424", "SCANS": "15424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zms-9801010000-bca62b40c6b71cb07a29"}, "peaks": [[56.605099, 166.0], [59.012199, 744.0], [71.012199, 655.0], [73.028099, 367.0], [77.153099, 173.0], [82.764999, 164.0], [85.028099, 388.0], [86.367401, 171.0], [89.022797, 466.0], [93.838303, 182.0], [101.022903, 463.0], [137.024002, 221.0], [153.054993, 328.0], [158.295593, 243.0], [161.044403, 325.0], [174.955093, 202.0], [187.096695, 332.0], [197.044403, 999.0], [309.07019, 256.0], [344.292603, 221.0], [503.252686, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 422.0977 Da; putative annotation: N/A; putative formula: C27H18O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336964", "EXTRACTSCAN": "15425", "SCANS": "15425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5910806000-15b3fd67125dc0b7d770"}, "peaks": [[59.013199, 90.0], [69.033897, 50.0], [71.013298, 160.0], [80.312599, 16.0], [85.619301, 20.0], [89.019096, 28.0], [89.0242, 338.0], [101.024399, 275.0], [108.713402, 15.0], [113.024498, 93.0], [119.034798, 162.0], [120.665604, 15.0], [121.029503, 31.0], [143.034607, 29.0], [153.092102, 37.0], [154.802902, 18.0], [161.045303, 52.0], [179.056305, 253.0], [179.071106, 33.0], [189.909302, 18.0], [197.082108, 73.0], [215.329803, 15.0], [223.061295, 195.0], [228.9823, 17.0], [313.746399, 18.0], [403.124603, 999.0], [445.135986, 27.0], [475.143799, 23.0], [565.177979, 79.0], [601.153625, 778.0], [601.248779, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 162.0303 Da; putative annotation: Caffeic acid; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336965", "EXTRACTSCAN": "15426", "SCANS": "15426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0041-2960200000-ce9829639aeff58ab0d5"}, "peaks": [[71.013802, 55.0], [73.029404, 298.0], [73.031898, 14.0], [73.032997, 10.0], [85.029404, 13.0], [89.024399, 53.0], [97.065903, 13.0], [99.045097, 24.0], [101.024399, 35.0], [107.050201, 10.0], [109.066002, 13.0], [113.024498, 32.0], [119.035004, 25.0], [121.029602, 39.0], [134.037399, 29.0], [135.045197, 917.0], [135.051193, 19.0], [135.054398, 20.0], [137.024399, 25.0], [145.029602, 21.0], [161.0457, 10.0], [165.128601, 96.0], [179.035004, 682.0], [179.044205, 12.0], [179.054398, 16.0], [202.078796, 48.0], [202.095703, 11.0], [203.144104, 12.0], [209.118393, 167.0], [221.1548, 99.0], [239.165298, 27.0], [265.144592, 124.0], [283.15509, 999.0], [283.171814, 13.0], [283.183594, 13.0], [307.155487, 12.0], [325.16571, 30.0], [445.114105, 161.0], [445.207886, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl vanillate (delta mass: 30.0096 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:1785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336966", "EXTRACTSCAN": "15427", "SCANS": "15427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1910000000-58dde7c24f5a24bb53ed"}, "peaks": [[54.915199, 22.0], [62.3181, 20.0], [69.602699, 43.0], [69.606903, 108.0], [83.048798, 34.0], [87.653, 22.0], [96.774803, 21.0], [96.780403, 54.0], [96.958702, 62.0], [108.020599, 27.0], [109.027702, 37.0], [122.035797, 81.0], [123.006798, 45.0], [123.043602, 543.0], [124.014702, 37.0], [126.456299, 22.0], [137.022797, 27.0], [138.030701, 120.0], [146.127502, 23.0], [151.002304, 47.0], [165.6651, 22.0], [166.025803, 999.0], [167.033707, 121.0], [178.996994, 98.0], [181.0495, 559.0], [196.036804, 192.0], [211.023804, 89.0], [211.060898, 234.0], [211.133102, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 98.0381 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336967", "EXTRACTSCAN": "15428", "SCANS": "15428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-5920000000-742875d148fc2c9a7bb2"}, "peaks": [[59.012901, 606.0], [60.731701, 211.0], [71.012703, 493.0], [73.028503, 411.0], [75.007896, 319.0], [78.957497, 180.0], [84.044296, 202.0], [89.023499, 999.0], [92.6483, 181.0], [97.028297, 241.0], [99.007599, 222.0], [101.023697, 319.0], [110.456802, 169.0], [113.023697, 362.0], [119.033997, 315.0], [127.0495, 198.0], [128.034393, 730.0], [130.997406, 326.0], [131.0336, 382.0], [132.145905, 194.0], [138.0914, 366.0], [139.094604, 426.0], [141.018097, 249.0], [151.094696, 188.0], [156.102402, 636.0], [157.106003, 477.0], [198.076797, 942.0], [200.093506, 207.0], [201.0952, 289.0], [220.799698, 462.0], [261.119293, 235.0], [263.078308, 249.0], [268.685608, 209.0], [362.224487, 203.0], [441.125488, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 370.1987 Da; putative annotation: N/A; putative formula: C19H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Final:scan:10051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336968", "EXTRACTSCAN": "15429", "SCANS": "15429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-7912000000-214ef7bd0a92445553ff"}, "peaks": [[59.013199, 503.0], [61.987701, 183.0], [63.555199, 116.0], [71.013199, 793.0], [73.0289, 261.0], [83.049599, 128.0], [85.028999, 166.0], [86.114899, 134.0], [87.008301, 147.0], [89.024002, 403.0], [99.008499, 158.0], [101.024002, 999.0], [113.024498, 365.0], [115.387703, 124.0], [123.0812, 145.0], [130.172501, 136.0], [131.035004, 191.0], [133.167801, 116.0], [147.100601, 122.0], [159.0298, 173.0], [161.045395, 685.0], [164.136093, 171.0], [169.014496, 211.0], [189.092697, 198.0], [193.628799, 124.0], [208.017395, 124.0], [229.065704, 126.0], [260.381104, 124.0], [273.908508, 116.0], [322.11731, 164.0], [371.207306, 926.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 666.1944 Da; putative annotation: N/A; putative formula: C47H26N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1193.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_86RM_GW-11047-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run847:scan:2822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336969", "EXTRACTSCAN": "15430", "SCANS": "15430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0910058000-14d63440febe67e1e06f"}, "peaks": [[109.029602, 124.0], [111.045197, 176.0], [121.029602, 549.0], [123.045197, 125.0], [137.024506, 208.0], [155.035095, 174.0], [202.078796, 172.0], [202.0961, 13.0], [202.101105, 19.0], [205.086807, 11.0], [213.055801, 58.0], [231.066406, 22.0], [387.10849, 11.0], [389.123901, 41.0], [403.104492, 10.0], [405.118988, 77.0], [423.129608, 62.0], [509.145203, 128.0], [527.155579, 455.0], [543.150696, 85.0], [553.134827, 13.0], [561.161072, 121.0], [621.19751, 196.0], [631.180725, 17.0], [665.186707, 999.0], [769.213379, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 61.0467 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_B2:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336970", "EXTRACTSCAN": "15431", "SCANS": "15431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9500000000-9984e4cdac40f6447f48"}, "peaks": [[51.086498, 183.0], [56.500301, 177.0], [59.013199, 691.0], [71.013199, 393.0], [78.046303, 212.0], [89.0242, 999.0], [94.882401, 287.0], [96.150002, 223.0], [101.0243, 259.0], [113.024597, 330.0], [119.035599, 243.0], [154.575607, 244.0], [165.193298, 206.0], [176.905396, 267.0], [182.533905, 270.0], [263.3367, 233.0], [536.992126, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 168.0425 Da; putative annotation: N/A; putative formula: C8H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336971", "EXTRACTSCAN": "15432", "SCANS": "15432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-7922000000-96eea2a5b38f6335e2d5"}, "peaks": [[58.306801, 87.0], [59.012901, 480.0], [62.392502, 83.0], [67.797699, 80.0], [71.013, 209.0], [72.992302, 100.0], [73.028702, 81.0], [74.023804, 164.0], [75.0075, 103.0], [76.246902, 80.0], [85.027901, 161.0], [87.0075, 109.0], [88.039299, 306.0], [89.0233, 196.0], [94.029099, 156.0], [97.402802, 78.0], [99.007698, 191.0], [111.0625, 75.0], [116.070297, 105.0], [128.034195, 229.0], [129.018402, 378.0], [130.086395, 240.0], [130.656998, 86.0], [146.046005, 95.0], [165.055405, 131.0], [167.034195, 999.0], [177.040207, 542.0], [192.327805, 90.0], [195.050903, 229.0], [209.046005, 118.0], [228.171005, 105.0], [243.098999, 205.0], [255.135193, 145.0], [257.11441, 286.0], [269.066498, 111.0], [301.768799, 102.0], [327.190796, 97.0], [344.178711, 121.0], [345.080597, 265.0], [345.1203, 158.0], [345.160004, 164.0], [345.190796, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 130.9624 Da; putative annotation: N/A; putative formula: H-2N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_27:scan:3910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336972", "EXTRACTSCAN": "15433", "SCANS": "15433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-ce4f35e438ff2e1cd385"}, "peaks": [[183.994507, 515.0], [200.9767, 515.0], [213.028305, 330.0], [213.033005, 987.0], [227.983704, 675.0], [227.986099, 620.0], [227.988495, 385.0], [228.629501, 160.0], [256.002899, 888.0], [256.005493, 456.0], [256.01059, 533.0], [256.018188, 567.0], [256.018188, 999.0], [256.906311, 142.0], [257.803589, 225.0], [258.035797, 160.0], [300.013092, 355.0], [301.002014, 355.0], [301.266693, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 327.0274 Da; putative annotation: N/A; putative formula: C10H9N5O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336973", "EXTRACTSCAN": "15434", "SCANS": "15434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-65f244f5efe508845493"}, "peaks": [[56.218102, 60.0], [59.014, 149.0], [63.962601, 153.0], [71.013901, 257.0], [71.911301, 64.0], [76.970398, 137.0], [79.957298, 109.0], [89.024498, 138.0], [100.040497, 101.0], [101.024597, 235.0], [113.024696, 83.0], [119.0355, 85.0], [136.367493, 62.0], [161.046005, 210.0], [164.038605, 999.0], [165.999405, 67.0], [179.050705, 91.0], [216.676498, 97.0], [221.046799, 200.0], [227.531403, 60.0], [304.818787, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 115.129 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336974", "EXTRACTSCAN": "15435", "SCANS": "15435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3910000000-0182c2acb9353f093f04"}, "peaks": [[79.954002, 378.0], [80.961197, 17.0], [119.047897, 10.0], [134.054306, 14.0], [147.032898, 81.0], [160.039993, 38.0], [162.053497, 999.0], [182.019302, 10.0], [197.073395, 10.0], [242.011505, 11.0], [277.181396, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(1H-Indol-3-yl)-2-pyrimidinamine (delta mass: 224.1633 Da; putative annotation: N/A; putative formula: C11H20N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:22_b1t2_Nrp:scan:929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336975", "EXTRACTSCAN": "15436", "SCANS": "15436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0960000000-bcfe62d660a4f1b1990e"}, "peaks": [[61.746498, 30.0], [89.516403, 24.0], [92.049698, 58.0], [106.058098, 25.0], [106.0653, 105.0], [108.045097, 29.0], [116.0495, 45.0], [118.065201, 235.0], [130.065399, 32.0], [131.081802, 85.0], [134.060394, 205.0], [146.059998, 156.0], [148.076202, 377.0], [165.102707, 104.0], [167.082108, 55.0], [173.104401, 54.0], [182.096802, 27.0], [209.093094, 999.0], [240.171097, 38.0], [389.255402, 89.0], [391.23761, 38.0], [433.259705, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:9831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336976", "EXTRACTSCAN": "15437", "SCANS": "15437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5i-6986000000-7e6bb2137bbbd05b3a89"}, "peaks": [[50.998699, 21.0], [57.034, 55.0], [59.013302, 103.0], [61.107101, 22.0], [74.616402, 22.0], [82.689903, 22.0], [83.050003, 579.0], [84.053299, 25.0], [85.692299, 21.0], [87.008499, 30.0], [89.024101, 53.0], [89.966499, 25.0], [91.618301, 24.0], [91.913399, 28.0], [93.0345, 213.0], [95.050003, 30.0], [101.0243, 52.0], [102.215401, 25.0], [109.029602, 159.0], [112.198601, 25.0], [119.7696, 21.0], [121.029602, 158.0], [121.357399, 23.0], [137.024506, 999.0], [142.287094, 24.0], [147.045105, 46.0], [148.182297, 21.0], [154.353104, 21.0], [161.559402, 22.0], [163.025406, 26.0], [171.761795, 21.0], [199.133606, 41.0], [205.087097, 233.0], [205.123505, 41.0], [206.090103, 25.0], [223.134293, 73.0], [227.068893, 216.0], [228.072098, 35.0], [233.024002, 24.0], [237.113205, 164.0], [238.117203, 40.0], [240.066299, 30.0], [259.095215, 670.0], [260.098511, 88.0], [267.123505, 28.0], [359.150208, 329.0], [360.153809, 110.0], [381.132294, 626.0], [382.136108, 149.0], [424.960388, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyltyramine sulfate (delta mass: 252.0516 Da; putative annotation: N/A; putative formula: C9H20P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_55NEG:scan:5237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336977", "EXTRACTSCAN": "15438", "SCANS": "15438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0290100000-135176f7982be120881a"}, "peaks": [[79.957497, 93.0], [149.097595, 238.0], [150.100998, 196.0], [229.054901, 999.0], [230.058304, 918.0], [482.0625, 13.0], [482.102386, 239.0], [482.249786, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Verbascose (delta mass: 46.0045 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_14:scan:6253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336978", "EXTRACTSCAN": "15439", "SCANS": "15439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4915040050-79f42965e2bfa57effc9"}, "peaks": [[71.012703, 189.0], [73.028397, 26.0], [85.028397, 27.0], [87.007599, 112.0], [89.0233, 456.0], [91.916397, 27.0], [91.923798, 16.0], [95.012802, 11.0], [97.028397, 13.0], [101.0233, 383.0], [113.0233, 174.0], [119.033897, 134.0], [125.0233, 79.0], [131.033905, 45.0], [141.018204, 10.0], [143.033905, 159.0], [149.044205, 30.0], [161.044601, 148.0], [179.055099, 654.0], [180.057999, 15.0], [203.055405, 47.0], [206.807297, 10.0], [221.065796, 209.0], [263.076294, 17.0], [281.087799, 29.0], [323.097504, 27.0], [341.108185, 191.0], [342.113312, 10.0], [365.108307, 134.0], [366.110504, 10.0], [383.118713, 642.0], [384.122314, 44.0], [443.139496, 114.0], [485.150391, 51.0], [503.161011, 90.0], [545.171509, 731.0], [546.174683, 73.0], [587.177429, 19.0], [605.191589, 20.0], [647.204529, 27.0], [827.267029, 999.0], [828.27002, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 430.1689 Da; putative annotation: N/A; putative formula: C22H22N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336979", "EXTRACTSCAN": "15440", "SCANS": "15440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h93-7912120000-d67d195ab4778a6704ab"}, "peaks": [[55.017601, 194.0], [55.041199, 70.0], [58.004799, 81.0], [59.012501, 192.0], [69.801201, 84.0], [71.012398, 725.0], [73.028, 620.0], [83.012398, 522.0], [85.028198, 254.0], [88.412903, 67.0], [95.012604, 119.0], [97.028297, 351.0], [97.7183, 79.0], [99.007599, 276.0], [101.0233, 999.0], [104.546402, 81.0], [109.028, 78.0], [113.023399, 425.0], [115.039101, 342.0], [120.792603, 71.0], [125.023003, 328.0], [139.038696, 90.0], [143.034393, 220.0], [161.044495, 788.0], [165.197006, 83.0], [175.060394, 658.0], [235.082596, 300.0], [253.129395, 90.0], [291.108795, 360.0], [355.125092, 149.0], [369.141113, 415.0], [383.155609, 312.0], [393.286194, 92.0], [440.910004, 77.0], [453.164001, 92.0], [467.175812, 356.0], [545.20929, 287.0], [591.214294, 875.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 466.17 Da; putative annotation: N/A; putative formula: C20H26N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S43_neg_2:scan:548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336980", "EXTRACTSCAN": "15441", "SCANS": "15441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kos-6910000000-ff585dd13c09a534c14c"}, "peaks": [[53.795101, 109.0], [54.3167, 114.0], [59.012699, 417.0], [62.5602, 114.0], [71.012703, 639.0], [73.028503, 293.0], [83.012802, 182.0], [83.049004, 192.0], [85.028397, 520.0], [97.028503, 155.0], [99.044098, 186.0], [101.023499, 999.0], [103.039001, 145.0], [109.028503, 357.0], [113.023399, 187.0], [115.038803, 163.0], [119.033096, 137.0], [127.0392, 953.0], [131.034195, 124.0], [133.049606, 344.0], [145.050003, 686.0], [157.049301, 251.0], [220.623398, 384.0], [245.038803, 109.0], [264.178589, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 44.9486 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:CQ1-ESIneg_01_30823:scan:952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336981", "EXTRACTSCAN": "15442", "SCANS": "15442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9301000000-1244ce3b543c71501f77"}, "peaks": [[71.013199, 259.0], [71.108597, 51.0], [71.355797, 42.0], [74.9897, 661.0], [76.276802, 44.0], [79.9561, 138.0], [85.029404, 59.0], [85.575104, 105.0], [89.024696, 663.0], [89.427902, 89.0], [95.0131, 89.0], [95.952904, 97.0], [96.258904, 91.0], [96.960098, 999.0], [96.985199, 44.0], [97.184601, 117.0], [101.023697, 127.0], [113.025803, 259.0], [113.347702, 73.0], [119.036003, 198.0], [128.631393, 59.0], [131.036697, 138.0], [149.046997, 77.0], [150.925797, 97.0], [161.033295, 97.0], [162.712799, 59.0], [163.900894, 91.0], [179.054794, 93.0], [195.598206, 51.0], [195.806702, 77.0], [259.013, 131.0], [259.033508, 53.0], [259.1427, 44.0], [271.059296, 103.0], [332.008301, 63.0], [341.108612, 350.0], [341.270813, 44.0], [342.112, 65.0], [386.06189, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 181.0375 Da; putative annotation: N/A; putative formula: C8H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:4867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336982", "EXTRACTSCAN": "15443", "SCANS": "15443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-3921000000-63f39c07a597d0715815"}, "peaks": [[59.012299, 145.0], [69.032997, 43.0], [71.012398, 94.0], [74.023003, 27.0], [75.007103, 71.0], [78.957603, 20.0], [84.043999, 51.0], [85.028, 185.0], [87.007004, 34.0], [89.022903, 42.0], [93.032898, 137.0], [95.012299, 76.0], [97.027702, 61.0], [99.007301, 94.0], [101.022697, 34.0], [102.945503, 44.0], [113.022697, 532.0], [115.0019, 23.0], [116.0158, 36.0], [117.017502, 41.0], [119.033501, 26.0], [125.022598, 999.0], [128.023499, 20.0], [128.033401, 147.0], [129.017303, 24.0], [134.045807, 24.0], [140.999695, 46.0], [158.080093, 87.0], [159.0103, 574.0], [161.043701, 56.0], [162.021393, 229.0], [172.990097, 113.0], [175.023102, 128.0], [190.053497, 24.0], [208.987, 31.0], [214.001205, 22.0], [217.0009, 21.0], [221.559402, 30.0], [221.581802, 21.0], [252.977707, 106.0], [253.980896, 25.0], [269.064911, 473.0], [287.076202, 53.0], [303.898804, 26.0], [321.062897, 331.0], [325.966614, 21.0], [367.972504, 52.0], [368.140594, 22.0], [369.015594, 22.0], [450.099304, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 35.0406 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:6845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336983", "EXTRACTSCAN": "15444", "SCANS": "15444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-5669000000-150a143bad0e82f6a6f5"}, "peaks": [[59.012402, 100.0], [70.702301, 35.0], [72.899597, 33.0], [74.0233, 199.0], [78.957497, 55.0], [96.0075, 312.0], [98.023003, 316.0], [113.033997, 113.0], [116.033699, 152.0], [116.07, 215.0], [116.970596, 70.0], [124.005501, 67.0], [124.074799, 99.0], [130.085693, 128.0], [136.038101, 48.0], [155.015503, 106.0], [164.070404, 73.0], [174.022003, 51.0], [186.122803, 71.0], [197.007004, 35.0], [198.111801, 51.0], [202.121307, 156.0], [214.106094, 293.0], [214.894699, 100.0], [233.978607, 57.0], [245.128403, 84.0], [246.112305, 302.0], [255.147598, 56.0], [263.137695, 41.0], [275.900208, 48.0], [296.110901, 118.0], [296.8974, 35.0], [343.127686, 999.0], [360.154694, 381.0], [378.027191, 59.0], [378.148193, 177.0], [378.205688, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 131.0759 Da; putative annotation: N/A; putative formula: C6H13NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336984", "EXTRACTSCAN": "15445", "SCANS": "15445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9613000000-1a51372f2e2244aa53ca"}, "peaks": [[59.012299, 19.0], [71.012199, 14.0], [74.005402, 107.0], [76.001099, 44.0], [78.957497, 168.0], [84.0438, 33.0], [86.0233, 54.0], [88.986397, 23.0], [96.967903, 999.0], [98.023102, 15.0], [100.038597, 37.0], [105.017799, 60.0], [112.002098, 43.0], [112.0392, 13.0], [114.017799, 20.0], [120.010498, 12.0], [124.0056, 170.0], [124.989098, 12.0], [126.017998, 16.0], [128.033203, 24.0], [132.010605, 11.0], [138.978607, 40.0], [144.028198, 25.0], [145.012299, 27.0], [145.059998, 24.0], [150.020905, 11.0], [151.982498, 67.0], [153.978195, 73.0], [154.012894, 45.0], [156.028702, 22.0], [168.9897, 10.0], [171.004196, 22.0], [178.016296, 19.0], [180.012405, 12.0], [194.011902, 16.0], [198.999496, 263.0], [210.998993, 14.0], [216.049896, 29.0], [232.046799, 10.0], [252.052902, 14.0], [259.020905, 75.0], [282.036285, 53.0], [300.046997, 428.0], [301.052185, 11.0], [333.021606, 14.0], [333.118103, 85.0], [413.027191, 21.0], [431.091309, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 246.0057 Da; putative annotation: N/A; putative formula: C5H12O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:6157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336985", "EXTRACTSCAN": "15446", "SCANS": "15446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-5982000000-6e862ccb7bca6fe05683"}, "peaks": [[57.033001, 16.0], [59.012402, 182.0], [71.012398, 24.0], [72.991699, 13.0], [75.007202, 73.0], [78.957397, 21.0], [83.293999, 13.0], [85.027802, 188.0], [87.007004, 27.0], [89.022797, 28.0], [95.012001, 92.0], [99.007202, 83.0], [103.0019, 45.0], [107.048401, 102.0], [113.022697, 636.0], [115.001198, 16.0], [117.017601, 38.0], [118.967903, 81.0], [129.017303, 33.0], [141.014694, 63.0], [152.993698, 15.0], [157.012802, 17.0], [175.023102, 155.0], [200.951508, 17.0], [201.023193, 98.0], [217.005707, 15.0], [265.070892, 19.0], [282.952789, 22.0], [283.080109, 999.0], [284.082397, 30.0], [365.081787, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384776-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 464.0966 Da; putative annotation: N/A; putative formula: C32H17O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1063.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336986", "EXTRACTSCAN": "15447", "SCANS": "15447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0321091000-6431b4259148c19a6b82"}, "peaks": [[125.0233, 38.0], [151.002808, 29.0], [169.013107, 189.0], [173.540695, 179.0], [211.023804, 20.0], [241.0345, 29.0], [255.030899, 16.0], [284.031403, 100.0], [285.03891, 105.0], [300.02771, 11.0], [301.035797, 15.0], [313.055298, 161.0], [314.059601, 12.0], [447.09201, 37.0], [463.089386, 22.0], [599.103821, 999.0], [600.1073, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,3R,4S,5R,6S)-3-hydroxy-2-(hydroxymethyl)-5,6-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-4-yl] 3,4,5-trihydroxybenzoate (delta mass: 352.0413 Da; putative annotation: N/A; putative formula: C12H12N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_GA11_01_3302:scan:208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336987", "EXTRACTSCAN": "15448", "SCANS": "15448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc9-0955304001-54d5ce675aba5e2fe5f8"}, "peaks": [[124.016098, 103.0], [125.024803, 161.0], [134.059296, 141.0], [136.987305, 63.0], [149.023605, 309.0], [151.001999, 80.0], [155.030594, 55.0], [162.038193, 75.0], [163.037201, 83.0], [166.998306, 101.0], [169.013702, 927.0], [175.043396, 88.0], [178.067398, 63.0], [187.037399, 51.0], [189.016602, 78.0], [193.011703, 291.0], [193.063293, 95.0], [194.015503, 80.0], [203.032898, 136.0], [205.008804, 106.0], [205.055893, 70.0], [211.022995, 140.0], [231.032501, 677.0], [235.028305, 57.0], [247.027206, 93.0], [247.095901, 54.0], [263.052399, 160.0], [269.078888, 59.0], [271.037811, 89.0], [275.014709, 90.0], [277.035797, 56.0], [295.04541, 72.0], [301.00351, 107.0], [307.046814, 109.0], [313.060089, 296.0], [325.051697, 74.0], [331.066711, 165.0], [351.034698, 901.0], [369.031311, 122.0], [421.078888, 69.0], [465.071106, 588.0], [483.089508, 295.0], [617.12677, 70.0], [635.083618, 999.0], [636.101379, 215.0], [665.099182, 75.0], [817.103577, 145.0], [835.119019, 84.0], [985.092102, 70.0], [987.123474, 509.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 86.0376 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336988", "EXTRACTSCAN": "15449", "SCANS": "15449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m90-9520000000-4b7965bef5df3c4b0ae6"}, "peaks": [[50.3214, 180.0], [59.012501, 887.0], [69.078598, 232.0], [71.012497, 488.0], [72.211899, 232.0], [72.991699, 925.0], [75.007301, 502.0], [84.253502, 246.0], [85.028297, 669.0], [87.007698, 319.0], [89.023499, 300.0], [101.023201, 396.0], [103.002296, 545.0], [113.0233, 875.0], [146.617798, 250.0], [147.307205, 227.0], [147.838394, 233.0], [193.034607, 330.0], [199.060196, 342.0], [211.598404, 273.0], [279.072815, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 415.1267 Da; putative annotation: N/A; putative formula: C21H21NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_B2:scan:1156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336989", "EXTRACTSCAN": "15450", "SCANS": "15450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9721000000-6d3129b957535a1bcc0f"}, "peaks": [[53.4524, 94.0], [59.0131, 569.0], [66.997002, 123.0], [71.013298, 575.0], [76.271698, 120.0], [83.361198, 154.0], [85.0289, 133.0], [89.024101, 999.0], [101.960999, 126.0], [120.003098, 122.0], [121.0299, 326.0], [125.024399, 357.0], [131.0345, 227.0], [137.024796, 885.0], [149.045593, 215.0], [162.908493, 160.0], [227.071701, 533.0], [228.591995, 142.0], [293.088196, 225.0], [312.036194, 173.0], [315.980804, 138.0], [534.237488, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 180.0793 Da; putative annotation: N/A; putative formula: C10H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_A_Sept_m34:scan:1134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336990", "EXTRACTSCAN": "15451", "SCANS": "15451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2902000000-d9e70292c4c0ff62bdde"}, "peaks": [[59.008701, 231.0], [73.024399, 30.0], [79.953102, 322.0], [80.961403, 238.0], [83.046402, 41.0], [95.048698, 29.0], [96.959198, 40.0], [101.023598, 86.0], [106.980103, 59.0], [109.028503, 105.0], [109.065002, 66.0], [111.044098, 29.0], [119.049301, 60.0], [121.028702, 89.0], [124.006599, 478.0], [124.015503, 31.0], [125.059799, 56.0], [135.030701, 59.0], [135.044296, 90.0], [137.059998, 356.0], [138.063202, 31.0], [145.013397, 97.0], [151.025406, 27.0], [155.010605, 55.0], [162.022202, 27.0], [171.005997, 30.0], [171.102203, 50.0], [175.017105, 53.0], [181.050095, 999.0], [182.053497, 91.0], [183.029205, 27.0], [193.009003, 33.0], [195.024002, 27.0], [195.065796, 66.0], [197.117493, 30.0], [199.0009, 47.0], [201.112701, 43.0], [207.065796, 39.0], [211.059494, 32.0], [219.007401, 43.0], [239.012695, 32.0], [255.196899, 39.0], [263.092499, 57.0], [278.115601, 34.0], [342.138214, 33.0], [359.208099, 77.0], [360.1492, 273.0], [361.134186, 69.0], [361.17981, 36.0], [361.223785, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 379.9752 Da; putative annotation: N/A; putative formula: C10H22OP2S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:4344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336991", "EXTRACTSCAN": "15452", "SCANS": "15452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7901000000-41d4b651357435ef1e6c"}, "peaks": [[59.012501, 487.0], [71.012497, 408.0], [72.991699, 360.0], [75.007301, 283.0], [79.955803, 257.0], [80.963699, 105.0], [85.027901, 703.0], [87.007301, 184.0], [89.023102, 112.0], [91.793701, 99.0], [93.033302, 134.0], [95.012398, 204.0], [96.958702, 238.0], [97.028397, 91.0], [99.007401, 248.0], [103.002502, 128.0], [112.984497, 107.0], [113.023003, 999.0], [114.037003, 96.0], [117.017998, 94.0], [118.964897, 275.0], [124.006203, 114.0], [133.013306, 91.0], [133.028198, 85.0], [137.023499, 248.0], [146.960007, 277.0], [147.031403, 93.0], [148.956497, 100.0], [151.038605, 157.0], [158.9505, 129.0], [163.038895, 426.0], [164.926697, 206.0], [166.098099, 87.0], [172.975906, 116.0], [174.955505, 561.0], [175.024399, 216.0], [193.033905, 113.0], [195.064896, 215.0], [216.966202, 145.0], [227.983307, 114.0], [245.048096, 108.0], [300.123993, 103.0], [303.087891, 159.0], [304.9151, 157.0], [329.1008, 366.0], [330.107605, 93.0], [384.156097, 98.0], [431.134094, 99.0], [493.110291, 101.0], [505.134613, 92.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 478.3486 Da; putative annotation: N/A; putative formula: C29H50O3S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_11-02:scan:1984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336992", "EXTRACTSCAN": "15453", "SCANS": "15453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4o-9500000000-d6c491d8a08f11d119c7"}, "peaks": [[50.653999, 74.0], [51.917099, 65.0], [53.1143, 62.0], [54.432098, 68.0], [59.013199, 618.0], [60.1619, 70.0], [64.8871, 69.0], [65.677902, 74.0], [71.013397, 454.0], [73.029099, 361.0], [78.013298, 64.0], [83.013496, 138.0], [85.029297, 336.0], [87.008499, 112.0], [88.848, 83.0], [89.0242, 245.0], [90.536697, 82.0], [91.039902, 999.0], [91.913101, 192.0], [95.014099, 75.0], [97.029602, 89.0], [101.0243, 832.0], [112.985901, 186.0], [113.024498, 433.0], [125.024597, 156.0], [161.045807, 349.0], [164.929504, 188.0], [165.004303, 81.0], [171.102707, 144.0], [174.549194, 86.0], [201.113602, 90.0], [209.955597, 83.0], [235.082199, 96.0], [250.963196, 96.0], [404.839111, 78.0], [464.008087, 85.0], [467.783691, 93.0], [550.054626, 94.0], [568.09082, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 17.9658 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336993", "EXTRACTSCAN": "15454", "SCANS": "15454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ds-9202000000-97341a07e4c466064b99"}, "peaks": [[52.886101, 156.0], [57.685398, 141.0], [59.013901, 891.0], [63.427502, 162.0], [71.013802, 683.0], [75.008698, 281.0], [81.952301, 158.0], [85.029503, 340.0], [86.476799, 156.0], [89.024498, 601.0], [91.459297, 456.0], [91.464302, 199.0], [96.045097, 167.0], [96.960098, 757.0], [101.024498, 436.0], [119.035103, 252.0], [131.375793, 160.0], [139.556, 174.0], [186.242203, 250.0], [195.052307, 356.0], [287.684296, 202.0], [325.115204, 999.0], [345.399506, 222.0], [361.092285, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 40.0 eV (delta mass: 178.0982 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336994", "EXTRACTSCAN": "15455", "SCANS": "15455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0o6r-7900000000-55d75460dce9a533907a"}, "peaks": [[58.991402, 100.0], [59.013901, 635.0], [60.987099, 206.0], [68.992104, 52.0], [68.995796, 799.0], [69.034599, 32.0], [70.899803, 25.0], [71.010498, 35.0], [71.013901, 412.0], [71.742599, 26.0], [73.029297, 98.0], [73.065498, 24.0], [78.958603, 42.0], [85.029503, 130.0], [89.024498, 243.0], [91.459999, 65.0], [101.024399, 251.0], [101.3358, 33.0], [103.040398, 28.0], [109.029701, 40.0], [112.985603, 999.0], [113.024498, 91.0], [119.035202, 87.0], [143.034805, 58.0], [147.490707, 28.0], [149.962601, 28.0], [150.267899, 29.0], [152.977997, 209.0], [154.973907, 658.0], [154.985306, 52.0], [161.0457, 62.0], [163.061401, 245.0], [166.187195, 38.0], [167.108093, 310.0], [179.056503, 118.0], [191.107803, 68.0], [248.960602, 208.0], [325.11441, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 603.5939 Da; putative annotation: N/A; putative formula: C36H73N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC30:scan:4830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336995", "EXTRACTSCAN": "15456", "SCANS": "15456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zl-9401000300-e9dc5085cef91000c7b6"}, "peaks": [[58.498001, 40.0], [59.012299, 627.0], [60.794498, 46.0], [68.994202, 215.0], [71.0121, 402.0], [71.9496, 41.0], [75.351997, 51.0], [77.9506, 55.0], [85.027802, 48.0], [89.022797, 633.0], [91.906097, 571.0], [96.750397, 49.0], [101.022903, 463.0], [101.519501, 56.0], [112.9841, 260.0], [113.022301, 167.0], [119.033501, 220.0], [141.657898, 59.0], [145.007507, 61.0], [162.891907, 66.0], [233.695496, 53.0], [237.223404, 104.0], [272.028503, 64.0], [279.231903, 84.0], [338.341309, 83.0], [364.359192, 415.0], [620.60199, 265.0], [782.653687, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 43.9885 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d14:scan:1101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336996", "EXTRACTSCAN": "15457", "SCANS": "15457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0639000000-daec8e5f3bebaf71b7cf"}, "peaks": [[119.049599, 134.0], [121.064697, 57.0], [187.037201, 805.0], [213.052704, 33.0], [225.090393, 27.0], [245.171906, 23.0], [261.090088, 194.0], [263.105988, 246.0], [283.156403, 36.0], [289.084412, 46.0], [305.079315, 36.0], [307.09549, 307.0], [323.113708, 23.0], [351.085388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 213.1734 Da; putative annotation: N/A; putative formula: C12H23NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:73:scan:3466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336997", "EXTRACTSCAN": "15458", "SCANS": "15458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9628000000-979e20c52f3567929127"}, "peaks": [[71.014, 311.0], [72.993401, 127.0], [73.0298, 141.0], [76.046097, 26.0], [81.550903, 28.0], [83.014397, 55.0], [85.030197, 232.0], [87.0093, 42.0], [89.0252, 180.0], [99.009697, 33.0], [101.025398, 597.0], [113.025902, 161.0], [172.628693, 32.0], [204.272797, 32.0], [212.164993, 234.0], [217.3965, 31.0], [246.442093, 34.0], [356.207794, 128.0], [374.218811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 23.9999 Da; putative annotation: N/A; putative formula: C2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S3_W1:scan:1156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336998", "EXTRACTSCAN": "15459", "SCANS": "15459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-4900000000-ceca31e62735a57d28e7"}, "peaks": [[55.0196, 126.0], [59.014099, 130.0], [71.016899, 238.0], [83.0131, 154.0], [85.030098, 208.0], [87.041901, 158.0], [97.065002, 111.0], [99.011299, 112.0], [99.0494, 225.0], [111.007004, 179.0], [113.0224, 300.0], [123.0495, 313.0], [125.0252, 853.0], [143.037994, 203.0], [167.033997, 219.0], [185.046799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALATE (delta mass: 74.0366 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G10_253:scan:159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017336999", "EXTRACTSCAN": "15460", "SCANS": "15460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-6e557005effcb6ac4b51"}, "peaks": [[59.0131, 57.0], [71.0131, 999.0], [72.992401, 142.0], [77.604797, 11.0], [87.008598, 22.0], [89.023697, 23.0], [89.315903, 10.0], [89.7528, 12.0], [91.039597, 171.0], [91.044701, 18.0], [111.347702, 12.0], [115.003502, 307.0], [116.263901, 16.0], [122.782501, 14.0], [135.917099, 13.0], [142.535294, 14.0], [169.645004, 13.0], [189.040298, 210.0], [207.051498, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 18.0101 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-10x_ISTDmix-BioS-10x_1_Rg70to1050-CE102040-rhizo-S1_Run695:scan:5612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337000", "EXTRACTSCAN": "15461", "SCANS": "15461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-5fd8d8ad98bcbabc7ddf"}, "peaks": [[59.013199, 66.0], [71.013397, 230.0], [72.992599, 10.0], [73.028999, 21.0], [74.628799, 10.0], [83.013603, 15.0], [85.029297, 37.0], [87.008698, 22.0], [87.0401, 12.0], [89.0242, 190.0], [89.042702, 14.0], [101.024399, 203.0], [106.063004, 772.0], [106.069504, 498.0], [107.066498, 999.0], [113.023903, 14.0], [119.035103, 32.0], [123.045303, 26.0], [131.034805, 14.0], [133.044403, 447.0], [133.053299, 117.0], [134.049194, 417.0], [134.065094, 10.0], [136.016403, 11.0], [151.038605, 17.0], [151.0569, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 77.9916 Da; putative annotation: N/A; putative formula: C5H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_37a_NEG:scan:1591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337001", "EXTRACTSCAN": "15462", "SCANS": "15462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2239000000-ca7e529fa51005409dbb"}, "peaks": [[59.012901, 43.0], [65.997398, 43.0], [72.991997, 33.0], [78.917801, 29.0], [79.956398, 100.0], [80.915802, 45.0], [80.964104, 162.0], [85.028297, 24.0], [87.007698, 34.0], [95.048897, 26.0], [96.958603, 30.0], [109.028702, 171.0], [110.024101, 23.0], [123.067703, 26.0], [125.0233, 36.0], [135.007599, 23.0], [136.076004, 42.0], [146.023605, 28.0], [155.009094, 32.0], [162.018707, 79.0], [175.026794, 79.0], [189.0298, 51.0], [191.034607, 37.0], [205.025497, 197.0], [214.088303, 26.0], [216.104797, 22.0], [220.098694, 26.0], [223.035599, 104.0], [223.060806, 59.0], [225.173492, 23.0], [239.045502, 30.0], [240.054993, 23.0], [256.05011, 27.0], [258.078705, 39.0], [258.154114, 31.0], [268.08429, 38.0], [269.093506, 73.0], [283.060486, 30.0], [285.089203, 96.0], [300.063385, 36.0], [302.1073, 26.0], [302.144287, 42.0], [304.094299, 24.0], [311.091614, 81.0], [312.099213, 999.0], [314.105408, 86.0], [328.092102, 33.0], [346.102814, 946.0], [390.091095, 99.0], [390.131012, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 396.1228 Da; putative annotation: N/A; putative formula: C16H16N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337002", "EXTRACTSCAN": "15463", "SCANS": "15463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0312152900-e5fa0718b00fbd6f67f7"}, "peaks": [[73.031898, 35.0], [101.026703, 107.0], [113.0224, 52.0], [143.039703, 137.0], [161.045807, 156.0], [179.056503, 274.0], [221.070297, 243.0], [323.094604, 250.0], [342.112701, 121.0], [383.115509, 256.0], [443.141113, 103.0], [485.146088, 108.0], [486.1604, 36.0], [503.153687, 220.0], [545.171204, 229.0], [596.196716, 519.0], [596.68158, 200.0], [605.19928, 80.0], [617.690674, 122.0], [639.322021, 41.0], [677.214478, 383.0], [707.230713, 130.0], [737.241028, 999.0], [737.308716, 755.0], [737.365173, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 180.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S059:scan:17652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337003", "EXTRACTSCAN": "15464", "SCANS": "15464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0819000000-fb9266f144e45e47bace"}, "peaks": [[101.025497, 29.0], [103.005302, 35.0], [113.024902, 102.0], [119.046898, 32.0], [131.036606, 49.0], [157.013306, 44.0], [167.143707, 38.0], [175.0233, 99.0], [193.035599, 999.0], [194.040604, 59.0], [195.044907, 25.0], [195.063904, 25.0], [199.132996, 24.0], [203.080902, 25.0], [211.1371, 109.0], [229.141907, 122.0], [230.147797, 35.0], [283.116486, 68.0], [328.251587, 21.0], [337.156097, 32.0], [367.165985, 44.0], [368.051086, 45.0], [368.117401, 100.0], [368.151489, 56.0], [368.209686, 33.0], [369.072296, 33.0], [369.142395, 17.0], [369.161194, 150.0], [369.226013, 55.0], [370.067108, 67.0], [370.138397, 112.0], [370.181885, 22.0], [371.074097, 122.0], [371.09491, 17.0], [371.118195, 89.0], [371.21579, 101.0], [372.07489, 34.0], [372.099487, 78.0], [372.146301, 45.0], [372.173004, 34.0], [372.224792, 34.0], [373.075714, 67.0], [373.125092, 45.0], [373.144806, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 374.2671 Da; putative annotation: N/A; putative formula: C20H38O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:589_1mgmL_neg:scan:1867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337004", "EXTRACTSCAN": "15465", "SCANS": "15465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9601010000-60699453b17e589a05fd"}, "peaks": [[57.931702, 107.0], [61.738602, 124.0], [67.932198, 114.0], [70.066399, 112.0], [71.012703, 197.0], [72.446198, 108.0], [73.028603, 649.0], [75.007698, 553.0], [81.767303, 121.0], [83.740997, 114.0], [87.0075, 166.0], [99.007599, 290.0], [110.779099, 120.0], [129.018402, 596.0], [168.345795, 127.0], [177.039597, 999.0], [222.239197, 285.0], [303.156006, 136.0], [334.627899, 146.0], [373.256805, 280.0], [551.309387, 507.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 42.1412 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085584:Tafesse_Huh7_Untreated_3_Neg_19Jul19_Lola-WCSH417820:scan:655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337005", "EXTRACTSCAN": "15466", "SCANS": "15466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0910000000-6dadf596e0c960b389ff"}, "peaks": [[81.9813, 82.0], [129.088303, 108.0], [145.029694, 90.0], [165.929092, 100.0], [167.046707, 999.0], [170.147598, 86.0], [183.171204, 708.0], [184.905807, 519.0], [199.197906, 320.0], [209.124802, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 142.3541 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:HY2-2-3:scan:4945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337006", "EXTRACTSCAN": "15467", "SCANS": "15467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0160010090-6bad21d529dc84aebc50"}, "peaks": [[139.769608, 37.0], [146.982803, 42.0], [152.996094, 39.0], [168.028, 49.0], [175.915894, 36.0], [195.252197, 39.0], [231.275406, 39.0], [241.011398, 83.0], [244.734406, 34.0], [252.726395, 37.0], [253.217697, 52.0], [259.02359, 33.0], [261.111694, 35.0], [262.106506, 35.0], [276.646698, 37.0], [281.248993, 318.0], [282.252106, 77.0], [283.265411, 44.0], [287.219208, 36.0], [311.687195, 36.0], [352.791412, 44.0], [389.684387, 46.0], [417.242401, 105.0], [500.885803, 39.0], [544.424683, 36.0], [579.294678, 64.0], [686.550598, 42.0], [743.539978, 63.0], [799.668274, 50.0], [835.535889, 123.0], [861.551819, 999.0], [899.297913, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 294.0426 Da; putative annotation: N/A; putative formula: C11H10N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337007", "EXTRACTSCAN": "15468", "SCANS": "15468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-dfa2e97a11a06b401d51"}, "peaks": [[44.9268, 30.0], [51.166199, 29.0], [61.348301, 34.0], [68.306503, 30.0], [71.437202, 41.0], [76.463402, 34.0], [79.753799, 30.0], [87.398201, 31.0], [91.854103, 29.0], [93.033501, 29.0], [101.028297, 91.0], [101.698097, 35.0], [106.047096, 38.0], [112.169098, 34.0], [113.023499, 156.0], [116.945801, 32.0], [119.052101, 347.0], [120.046402, 41.0], [121.029503, 999.0], [122.036499, 304.0], [123.034203, 51.0], [128.304092, 32.0], [132.263107, 32.0], [134.039093, 27.0], [134.273605, 30.0], [135.047302, 116.0], [137.061401, 289.0], [138.071396, 30.0], [147.045197, 379.0], [150.031494, 52.0], [163.042099, 33.0], [164.963898, 30.0], [165.056503, 265.0], [165.320694, 37.0], [166.087097, 29.0], [171.033905, 30.0], [175.037201, 26.0], [186.086807, 27.0], [192.0802, 27.0], [207.063004, 149.0], [207.685898, 30.0], [209.037399, 50.0], [224.076508, 35.0], [230.174393, 34.0], [242.062897, 27.0], [250.073807, 30.0], [251.055298, 232.0], [252.062698, 52.0], [286.189514, 38.0], [316.103088, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081287:Ecoli_J96_Mixed1_Top5:scan:827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337008", "EXTRACTSCAN": "15469", "SCANS": "15469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9100000000-254fdbcba8ea8c0627f2"}, "peaks": [[57.0341, 35.0], [59.013302, 330.0], [64.007301, 17.0], [69.034302, 45.0], [71.013496, 90.0], [74.486099, 14.0], [85.029404, 29.0], [87.008598, 999.0], [97.0298, 18.0], [111.877701, 19.0], [115.385498, 17.0], [125.023598, 16.0], [136.048004, 17.0], [141.0186, 22.0], [148.384796, 18.0], [152.621902, 19.0], [159.0298, 22.0], [162.738693, 16.0], [163.186493, 20.0], [165.701202, 20.0], [188.397293, 19.0], [191.907303, 17.0], [201.416595, 19.0], [219.175293, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 120.0428 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:45:scan:295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337009", "EXTRACTSCAN": "15470", "SCANS": "15470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jb9-4910000000-bfbb43064f22941c27eb"}, "peaks": [[70.325203, 26.0], [71.013901, 521.0], [73.0298, 230.0], [79.433601, 34.0], [80.927803, 31.0], [81.181396, 34.0], [82.7789, 34.0], [83.014397, 151.0], [86.838799, 30.0], [87.009102, 43.0], [89.025002, 424.0], [95.015198, 41.0], [97.030197, 291.0], [101.025299, 811.0], [103.941704, 36.0], [113.025803, 339.0], [115.0411, 36.0], [119.035599, 943.0], [131.035202, 38.0], [132.673798, 32.0], [143.034607, 133.0], [161.044495, 999.0], [179.054199, 451.0], [187.284195, 35.0], [187.993805, 42.0], [221.065704, 403.0], [263.078003, 62.0], [281.088196, 136.0], [341.107697, 70.0], [381.665894, 34.0], [383.120392, 269.0], [463.437408, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indinavir (delta mass: 46.0074 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.363000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_501:scan:6397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337010", "EXTRACTSCAN": "15471", "SCANS": "15471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0020925000-ff6252fd614adf0d5133"}, "peaks": [[51.474602, 21.0], [51.477299, 27.0], [68.039398, 21.0], [68.043404, 20.0], [130.066193, 27.0], [148.076706, 63.0], [275.187805, 341.0], [419.282104, 41.0], [463.27179, 999.0], [480.297394, 11.0], [584.361084, 113.0], [594.345886, 127.0], [612.35791, 674.0], [612.460999, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 98.0731 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:4714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337011", "EXTRACTSCAN": "15472", "SCANS": "15472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-3930000000-0b6ad8fac1e9634c4409"}, "peaks": [[55.870701, 81.0], [59.012798, 128.0], [75.0075, 152.0], [85.028503, 139.0], [93.543701, 82.0], [99.007698, 185.0], [113.039597, 85.0], [115.075302, 999.0], [129.018204, 535.0], [159.028793, 130.0], [167.927597, 79.0], [177.039505, 239.0], [178.660202, 77.0], [178.976395, 86.0], [215.854706, 206.0], [215.866592, 198.0], [221.013504, 96.0], [225.112595, 154.0], [293.123413, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 504.3495 Da; putative annotation: N/A; putative formula: C28H56OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096927_n:scan:1937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337012", "EXTRACTSCAN": "15473", "SCANS": "15473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-8911100000-99f842b10be1ffa1614e"}, "peaks": [[59.012299, 814.0], [60.502701, 173.0], [63.307301, 171.0], [68.994102, 232.0], [71.012299, 817.0], [89.022903, 999.0], [93.378601, 211.0], [101.022598, 353.0], [112.984398, 388.0], [113.0224, 257.0], [119.034103, 306.0], [125.095802, 562.0], [125.393898, 206.0], [130.192993, 214.0], [135.769806, 194.0], [171.102295, 250.0], [179.054504, 362.0], [187.097305, 359.0], [199.656906, 254.0], [214.007996, 191.0], [255.960297, 222.0], [265.148712, 384.0], [311.167786, 401.0], [328.481415, 238.0], [435.687988, 221.0], [476.362701, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 86.0257 Da; putative annotation: N/A; putative formula: C6H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:4999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337013", "EXTRACTSCAN": "15474", "SCANS": "15474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m2j-9700100000-87fe27b162867f8bd1d0"}, "peaks": [[50.350201, 26.0], [57.033298, 121.0], [59.009499, 26.0], [59.012501, 694.0], [67.017502, 30.0], [71.008797, 24.0], [71.012497, 430.0], [71.048798, 217.0], [72.991699, 113.0], [73.028099, 78.0], [75.003502, 30.0], [75.007301, 346.0], [83.0121, 30.0], [85.022697, 30.0], [85.028, 995.0], [85.064598, 20.0], [87.007301, 263.0], [89.023003, 170.0], [91.806396, 20.0], [95.012497, 249.0], [99.007301, 411.0], [99.013603, 29.0], [99.043602, 25.0], [101.023003, 37.0], [103.002197, 105.0], [109.027702, 22.0], [111.007301, 38.0], [113.014999, 40.0], [113.023003, 999.0], [115.002296, 105.0], [117.017998, 214.0], [127.038696, 763.0], [129.017899, 122.0], [134.035995, 268.0], [135.043701, 28.0], [141.054703, 33.0], [149.059692, 493.0], [157.012802, 32.0], [175.023697, 160.0], [193.033005, 25.0], [233.081802, 34.0], [241.072296, 58.0], [277.072113, 61.0], [277.108307, 55.0], [285.061096, 38.0], [303.072388, 327.0], [317.087097, 25.0], [444.833588, 19.0], [453.139801, 568.0], [453.187408, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 146.0418 Da; putative annotation: N/A; putative formula: C6H12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337014", "EXTRACTSCAN": "15475", "SCANS": "15475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9718000000-32b5709b7eed1f73701a"}, "peaks": [[59.018101, 588.0], [71.018402, 251.0], [85.033401, 118.0], [87.007202, 80.0], [89.027, 422.0], [97.028297, 126.0], [101.027199, 278.0], [113.025597, 408.0], [119.034302, 279.0], [161.047699, 325.0], [175.111603, 56.0], [188.063797, 58.0], [235.137405, 131.0], [289.106598, 72.0], [325.069, 307.0], [325.097198, 231.0], [325.126495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 151.0362 Da; putative annotation: N/A; putative formula: C2HN9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337015", "EXTRACTSCAN": "15476", "SCANS": "15476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0489100000-1f4e4a93119f164607f4"}, "peaks": [[89.025101, 91.0], [141.006699, 171.0], [149.048096, 528.0], [150.021103, 44.0], [150.040298, 133.0], [179.053894, 161.0], [210.063904, 279.0], [240.070999, 37.0], [243.036697, 881.0], [244.036102, 150.0], [270.083099, 79.0], [285.097687, 223.0], [286.105499, 81.0], [294.0466, 165.0], [341.110107, 999.0], [342.132812, 133.0], [343.119385, 200.0], [343.138885, 134.0], [363.082794, 183.0], [363.096313, 137.0], [364.0849, 183.0], [492.154205, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337016", "EXTRACTSCAN": "15477", "SCANS": "15477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-2900000000-0a70ef995ca375baa42c"}, "peaks": [[59.012299, 262.0], [65.504898, 56.0], [71.012299, 175.0], [72.8116, 57.0], [72.9916, 188.0], [73.027901, 148.0], [75.007202, 115.0], [76.720703, 61.0], [80.731796, 53.0], [85.027702, 82.0], [87.137398, 74.0], [89.022903, 93.0], [91.798203, 150.0], [91.803299, 107.0], [97.995903, 60.0], [101.022903, 204.0], [109.028099, 313.0], [111.955101, 65.0], [121.027901, 182.0], [123.044098, 387.0], [124.015099, 69.0], [131.034897, 65.0], [135.044006, 165.0], [137.059494, 383.0], [139.038696, 198.0], [149.023193, 999.0], [151.038696, 340.0], [154.026398, 57.0], [160.637802, 60.0], [165.0186, 94.0], [167.033798, 170.0], [179.034302, 234.0], [181.049606, 788.0], [193.049805, 83.0], [197.044907, 269.0], [223.060699, 256.0], [230.183807, 77.0], [300.466492, 63.0], [343.102692, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 25.0053 Da; putative annotation: N/A; putative formula: H-1N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Blank9:scan:3232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337017", "EXTRACTSCAN": "15478", "SCANS": "15478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9800000000-6f42b4176fda747566f3"}, "peaks": [[55.290199, 148.0], [61.987301, 187.0], [65.013397, 332.0], [65.997704, 240.0], [69.567101, 177.0], [74.386299, 139.0], [88.987, 800.0], [91.029099, 494.0], [98.023697, 202.0], [107.023804, 322.0], [113.067497, 161.0], [132.055496, 186.0], [134.034698, 366.0], [135.018997, 999.0], [135.030594, 174.0], [135.055298, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 467.1404 Da; putative annotation: N/A; putative formula: C25H25NO6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "628.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337018", "EXTRACTSCAN": "15479", "SCANS": "15479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-4900000000-322b2727c08ed9912cc1"}, "peaks": [[71.012299, 261.0], [71.048599, 72.0], [72.832397, 50.0], [73.028, 57.0], [85.028099, 168.0], [85.131599, 32.0], [87.007202, 273.0], [89.022903, 333.0], [89.18, 33.0], [95.012398, 73.0], [96.015297, 37.0], [97.028198, 100.0], [98.031601, 41.0], [99.007401, 130.0], [99.0438, 126.0], [101.022797, 156.0], [111.007202, 97.0], [111.017899, 46.0], [113.022903, 374.0], [114.0261, 82.0], [115.038597, 54.0], [119.033798, 111.0], [128.033997, 80.0], [130.086594, 48.0], [137.557693, 38.0], [141.017899, 999.0], [142.020996, 245.0], [143.033096, 65.0], [159.029007, 141.0], [161.044403, 763.0], [162.047699, 113.0], [179.055298, 224.0], [180.057602, 43.0], [236.5383, 36.0], [323.0979, 53.0], [324.104187, 45.0], [341.109314, 148.0], [372.335999, 45.0], [393.875397, 40.0], [484.138397, 80.0], [489.866486, 43.0], [520.282227, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 246.0511 Da; putative annotation: N/A; putative formula: C10H2N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337019", "EXTRACTSCAN": "15480", "SCANS": "15480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-4910000000-57fab511ca4781d65ae3"}, "peaks": [[71.012398, 340.0], [73.027802, 221.0], [79.377197, 41.0], [83.012398, 78.0], [85.027901, 86.0], [87.006798, 84.0], [89.022903, 536.0], [96.968102, 79.0], [97.028, 208.0], [99.007301, 103.0], [101.022903, 999.0], [101.029198, 66.0], [107.791901, 42.0], [113.023003, 292.0], [119.033401, 330.0], [125.0233, 149.0], [131.033798, 148.0], [141.017899, 86.0], [142.457199, 41.0], [143.033798, 250.0], [149.044006, 90.0], [153.998795, 40.0], [159.028702, 85.0], [161.044403, 351.0], [173.044495, 86.0], [179.055298, 287.0], [186.637497, 46.0], [191.055496, 255.0], [192.837997, 42.0], [199.370804, 37.0], [209.065598, 192.0], [214.994202, 43.0], [221.066101, 256.0], [251.076904, 74.0], [341.691315, 47.0], [371.11911, 269.0], [404.208801, 44.0], [407.095215, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "144.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_92:scan:3263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337020", "EXTRACTSCAN": "15481", "SCANS": "15481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016u-2900000000-cdd8785d58859a473943"}, "peaks": [[50.090599, 140.0], [53.138, 95.0], [57.181702, 80.0], [99.928703, 133.0], [99.9366, 97.0], [101.075302, 75.0], [116.0504, 999.0], [126.031403, 485.0], [126.043098, 137.0], [142.023407, 179.0], [142.035294, 181.0], [143.042496, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-HYDROXYPHENYL ACETIC ACID (delta mass: 16.0304 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_2-neg:scan:6542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337021", "EXTRACTSCAN": "15482", "SCANS": "15482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-1900000000-7099c285e20c0510087f"}, "peaks": [[69.169296, 86.0], [72.224503, 27.0], [79.030403, 111.0], [90.027603, 26.0], [91.290802, 19.0], [92.212502, 67.0], [93.137703, 121.0], [95.216499, 91.0], [105.048599, 68.0], [109.0578, 43.0], [111.097397, 44.0], [118.262802, 49.0], [120.987503, 69.0], [122.127296, 97.0], [123.064003, 999.0], [124.160797, 50.0], [125.035698, 78.0], [130.947906, 135.0], [136.183197, 34.0], [137.018707, 226.0], [137.924805, 81.0], [139.046799, 150.0], [140.020203, 35.0], [148.066498, 37.0], [149.036102, 810.0], [150.136993, 550.0], [151.046097, 312.0], [152.048706, 502.0], [166.031601, 114.0], [167.416901, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 248.1355 Da; putative annotation: N/A; putative formula: C7H12N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096877_n:scan:1827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337022", "EXTRACTSCAN": "15483", "SCANS": "15483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1190001000-c3a297eec09ad025f7b5"}, "peaks": [[96.958603, 200.0], [125.095901, 44.0], [159.101501, 18.0], [171.101196, 10.0], [185.117401, 10.0], [187.096893, 31.0], [265.147614, 999.0], [266.151398, 11.0], [401.060913, 11.0], [419.072693, 19.0], [615.255005, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 2.0156 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_B10:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337023", "EXTRACTSCAN": "15484", "SCANS": "15484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-6900000000-26fbee8cdd4566dce29f"}, "peaks": [[59.0103, 58.0], [59.013199, 901.0], [59.450802, 46.0], [60.016602, 58.0], [61.017502, 135.0], [71.013397, 741.0], [73.017502, 83.0], [73.029099, 261.0], [78.958702, 522.0], [80.9804, 999.0], [82.977997, 83.0], [83.013397, 89.0], [85.029198, 181.0], [89.0242, 644.0], [91.028503, 112.0], [93.034302, 240.0], [95.050499, 70.0], [96.958397, 310.0], [96.969398, 365.0], [97.029503, 111.0], [101.024399, 705.0], [103.980301, 360.0], [109.029503, 297.0], [109.065804, 86.0], [111.045403, 53.0], [113.024597, 236.0], [119.035004, 136.0], [122.037804, 51.0], [123.045303, 229.0], [133.029694, 224.0], [137.024506, 741.0], [137.060898, 131.0], [137.097504, 46.0], [137.997299, 59.0], [138.936005, 96.0], [138.945404, 137.0], [148.016998, 91.0], [151.004196, 114.0], [151.0401, 762.0], [153.019608, 87.0], [153.055801, 104.0], [161.006393, 109.0], [161.045303, 411.0], [163.061798, 74.0], [165.990097, 72.0], [166.0271, 686.0], [181.014404, 348.0], [181.050903, 467.0], [181.072205, 904.0], [181.086304, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 144.0429 Da; putative annotation: Massbank:PR309125 Hydroxymethylglutaric acid; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB44_B_Mycobacterium_sp_URHB0044______Run83:scan:3522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337024", "EXTRACTSCAN": "15485", "SCANS": "15485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9800000000-b561f155a80d783aa2ff"}, "peaks": [[53.3433, 91.0], [57.033298, 164.0], [59.012402, 530.0], [60.062099, 108.0], [69.388802, 113.0], [71.012604, 258.0], [73.2005, 107.0], [88.949203, 133.0], [89.023201, 520.0], [99.0438, 274.0], [101.022903, 292.0], [101.8358, 122.0], [104.756203, 108.0], [119.034302, 159.0], [127.4767, 111.0], [149.911804, 113.0], [161.044403, 999.0], [179.055695, 125.0], [192.210098, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-sec-Butylphenol (delta mass: 162.104 Da; putative annotation: 4-tert-Butyl-2-(hydroxymethyl)phenol; putative formula: C11H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095318:HC01_Penicillium:scan:1247183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337025", "EXTRACTSCAN": "15486", "SCANS": "15486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-e238e6f3e06900c11219"}, "peaks": [[106.045502, 50.0], [119.049004, 218.0], [120.056297, 50.0], [120.181396, 27.0], [133.066406, 157.0], [134.074493, 169.0], [149.095901, 999.0], [150.103699, 142.0], [183.010895, 172.0], [259.200989, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 648.2108 Da; putative annotation: 3.alpha.,4.beta.,3.alpha.-Galactotetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_15_HILICneg:scan:14486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337026", "EXTRACTSCAN": "15487", "SCANS": "15487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2924130100-2ed0b6a5db1342b9ebe2"}, "peaks": [[71.014, 215.0], [74.039703, 135.0], [83.013901, 166.0], [89.025101, 212.0], [101.024803, 433.0], [110.605301, 144.0], [113.024696, 277.0], [143.034897, 255.0], [161.0457, 999.0], [179.056793, 543.0], [193.313507, 144.0], [193.805206, 140.0], [221.067596, 613.0], [257.033112, 147.0], [334.436707, 169.0], [341.111511, 603.0], [383.121094, 565.0], [425.127686, 229.0], [496.839111, 156.0], [545.169128, 595.0], [587.188416, 352.0], [596.996399, 151.0], [680.029907, 158.0], [707.226318, 492.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 564.2233 Da; putative annotation: (.+/-.)-Lyoniresinol 2a-O-.beta.-D-glucopyranoside; putative formula: C28H36O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096895_n:scan:1003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337027", "EXTRACTSCAN": "15488", "SCANS": "15488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-9611000000-4e2c7cefd71e9d31013c"}, "peaks": [[52.608398, 179.0], [53.184101, 172.0], [53.220901, 184.0], [56.479599, 182.0], [57.0532, 190.0], [59.012402, 999.0], [64.834503, 184.0], [66.048302, 183.0], [71.012199, 859.0], [71.8843, 209.0], [72.851303, 197.0], [85.028198, 284.0], [89.023003, 534.0], [101.023102, 679.0], [110.060501, 215.0], [113.022797, 265.0], [119.033699, 340.0], [131.033707, 316.0], [153.055298, 449.0], [154.718903, 240.0], [172.853104, 267.0], [179.229904, 257.0], [182.565903, 235.0], [236.451508, 233.0], [240.729507, 244.0], [293.232788, 242.0], [316.326508, 274.0], [327.723694, 255.0], [398.80661, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 656.2331 Da; putative annotation: 3'-.alpha.-Sialyl-N-acetyllactosamine; putative formula: C25H40N2O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "964.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337028", "EXTRACTSCAN": "15489", "SCANS": "15489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-9520102100-be9c9ee55abcfabd2d4e"}, "peaks": [[69.569, 71.0], [83.012398, 114.0], [87.007301, 999.0], [91.792999, 174.0], [97.099403, 86.0], [98.059799, 94.0], [100.038902, 131.0], [113.022598, 102.0], [121.274101, 85.0], [126.054497, 143.0], [142.049896, 158.0], [170.045303, 192.0], [174.422607, 132.0], [207.509003, 83.0], [269.474792, 93.0], [290.088806, 310.0], [478.740295, 102.0], [493.167389, 163.0], [673.230774, 401.0], [766.659424, 126.0], [766.779724, 162.0], [844.027771, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 208.2662 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337029", "EXTRACTSCAN": "15490", "SCANS": "15490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-5900000000-3f9cc9bdb8d26195bca7"}, "peaks": [[54.494999, 33.0], [57.262798, 35.0], [59.013599, 263.0], [71.013702, 249.0], [73.029404, 315.0], [74.068199, 36.0], [83.013702, 95.0], [89.024399, 440.0], [92.065201, 50.0], [95.013802, 41.0], [97.029404, 356.0], [101.0243, 999.0], [113.0243, 208.0], [115.039803, 136.0], [119.034897, 164.0], [125.024498, 73.0], [143.035004, 279.0], [161.045395, 912.0], [179.056, 549.0], [180.628296, 42.0], [197.252106, 39.0], [258.926392, 49.0], [338.600189, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 562.3155 Da; putative annotation: N/A; putative formula: C32H42N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337030", "EXTRACTSCAN": "15491", "SCANS": "15491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9602000500-024664cbe6f99a112192"}, "peaks": [[55.017502, 114.0], [59.012299, 333.0], [60.997002, 78.0], [62.653301, 84.0], [65.170097, 83.0], [67.871002, 277.0], [67.874802, 155.0], [71.012398, 209.0], [89.022697, 125.0], [95.145798, 83.0], [99.006798, 99.0], [101.022903, 390.0], [106.577698, 95.0], [113.022697, 175.0], [114.6689, 89.0], [129.947601, 85.0], [161.043793, 209.0], [173.623093, 97.0], [195.562897, 94.0], [209.724701, 82.0], [372.840607, 84.0], [373.237915, 428.0], [535.288208, 176.0], [741.369385, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385031-01!4-[(2S,3R,4S,5S,6R)-6-[(3,4-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid (delta mass: 658.2019 Da; putative annotation: N/A; putative formula: C32H38N2O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1123.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_GE10_01_3049:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337031", "EXTRACTSCAN": "15492", "SCANS": "15492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gba-0870900000-b56e5bab2d8b4fea1241"}, "peaks": [[101.023499, 43.0], [109.026398, 133.0], [123.041603, 91.0], [124.012703, 56.0], [135.005005, 76.0], [152.009705, 348.0], [153.014801, 405.0], [167.036804, 225.0], [180.748901, 18.0], [197.041504, 22.0], [205.045898, 31.0], [225.048401, 65.0], [243.019501, 36.0], [255.0522, 36.0], [297.061707, 828.0], [298.060791, 103.0], [299.090698, 52.0], [302.574005, 26.0], [421.109985, 122.0], [436.234009, 21.0], [443.159912, 39.0], [448.148987, 35.0], [465.102814, 999.0], [466.105286, 231.0], [636.9328, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 306.1997 Da; putative annotation: N/A; putative formula: C15H26N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-2-Neg_01_5814:scan:4045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337032", "EXTRACTSCAN": "15493", "SCANS": "15493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1809500000-5b5154d21cb2aa163e8a"}, "peaks": [[95.012703, 92.0], [96.016296, 83.0], [97.065201, 35.0], [99.043701, 257.0], [101.023399, 241.0], [103.004997, 93.0], [104.007103, 84.0], [113.024002, 394.0], [113.061401, 77.0], [113.074501, 40.0], [125.023102, 59.0], [131.034393, 94.0], [133.012405, 77.0], [141.055099, 59.0], [141.132507, 80.0], [175.024307, 72.0], [178.675705, 32.0], [179.057297, 61.0], [193.033798, 427.0], [193.742004, 34.0], [268.595215, 38.0], [305.089813, 93.0], [305.198395, 81.0], [339.084595, 39.0], [339.752289, 38.0], [345.166412, 65.0], [346.171509, 999.0], [346.501495, 44.0], [346.673492, 318.0], [346.774689, 39.0], [347.17099, 188.0], [347.224701, 39.0], [349.251007, 32.0], [349.375488, 37.0], [362.668701, 37.0], [362.943604, 57.0], [375.268707, 58.0], [409.310608, 65.0], [409.895203, 38.0], [437.308594, 39.0], [451.251709, 304.0], [452.259705, 125.0], [452.299011, 64.0], [454.008301, 33.0], [455.317505, 205.0], [455.786102, 39.0], [456.3237, 133.0], [456.368713, 34.0], [499.039307, 55.0], [499.7211, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 72.0575 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_100:scan:1597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337033", "EXTRACTSCAN": "15494", "SCANS": "15494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-4900000000-0cdc827d716a98435692"}, "peaks": [[57.0336, 410.0], [59.0131, 255.0], [59.470699, 137.0], [71.049301, 316.0], [73.028603, 201.0], [85.028397, 334.0], [123.080399, 540.0], [129.054199, 884.0], [139.0755, 166.0], [141.089798, 149.0], [167.070007, 243.0], [170.376602, 141.0], [185.080307, 999.0], [247.083405, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 269.0906 Da; putative annotation: N/A; putative formula: C13H19NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337034", "EXTRACTSCAN": "15495", "SCANS": "15495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5942000000-152856dd70eb3542618d"}, "peaks": [[59.012699, 515.0], [71.012901, 301.0], [73.028198, 86.0], [74.023697, 173.0], [88.039398, 136.0], [89.023399, 999.0], [101.023399, 506.0], [113.0233, 230.0], [114.055199, 157.0], [119.034401, 386.0], [128.034103, 978.0], [129.169006, 90.0], [130.085907, 141.0], [146.0448, 227.0], [161.045105, 162.0], [169.060806, 102.0], [169.608902, 95.0], [179.055801, 719.0], [180.064896, 100.0], [218.525406, 92.0], [221.066299, 361.0], [243.098206, 167.0], [249.851593, 99.0], [254.186905, 207.0], [286.140106, 686.0], [286.173004, 201.0], [301.120392, 247.0], [308.950989, 84.0], [319.134399, 89.0], [355.164093, 89.0], [356.165314, 230.0], [386.173889, 140.0], [430.226593, 99.0], [448.142914, 125.0], [448.240204, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 113.0847 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337035", "EXTRACTSCAN": "15496", "SCANS": "15496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-87a1a9016035318b4d5d"}, "peaks": [[59.013199, 69.0], [59.013401, 96.0], [59.013599, 79.0], [73.040497, 54.0], [82.029297, 72.0], [82.029602, 111.0], [82.029999, 106.0], [82.030296, 66.0], [84.044899, 93.0], [84.045303, 150.0], [84.045601, 160.0], [84.045998, 106.0], [84.046402, 52.0], [101.071999, 55.0], [102.054901, 118.0], [102.055298, 230.0], [102.055801, 344.0], [102.056297, 322.0], [102.056801, 200.0], [102.057297, 88.0], [127.050903, 73.0], [127.051598, 84.0], [127.0522, 60.0], [128.033096, 117.0], [128.033798, 372.0], [128.0345, 695.0], [128.035202, 999.0], [128.035904, 889.0], [128.036499, 544.0], [128.037201, 225.0], [128.037903, 55.0], [130.085999, 94.0], [130.0867, 161.0], [130.087402, 203.0], [130.088104, 152.0], [130.088806, 86.0], [146.044006, 82.0], [146.0448, 163.0], [146.0457, 246.0], [146.046494, 233.0], [146.047302, 146.0], [146.048203, 65.0], [180.102203, 67.0], [180.103302, 81.0], [180.104507, 59.0], [241.118103, 67.0], [241.119904, 85.0], [241.121597, 62.0], [259.129486, 76.0], [259.1315, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 298.1057 Da; putative annotation: N/A; putative formula: C17H19N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337036", "EXTRACTSCAN": "15497", "SCANS": "15497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0901100000-4842e2b9861c294ed505"}, "peaks": [[59.0131, 12.0], [71.0131, 49.0], [83.013496, 19.0], [85.028801, 12.0], [87.008301, 17.0], [95.013603, 16.0], [101.0243, 26.0], [107.050301, 19.0], [109.029602, 23.0], [111.008499, 20.0], [113.024902, 20.0], [120.0215, 22.0], [121.029404, 48.0], [123.008301, 60.0], [123.044701, 17.0], [127.003304, 17.0], [136.988495, 14.0], [137.024994, 144.0], [138.031601, 143.0], [139.004303, 31.0], [139.039795, 23.0], [151.041, 14.0], [153.021194, 20.0], [153.055695, 999.0], [155.033997, 24.0], [166.998703, 37.0], [181.014206, 92.0], [182.020996, 150.0], [183.029205, 71.0], [196.037994, 21.0], [197.046799, 300.0], [225.042007, 15.0], [326.067108, 52.0], [341.087006, 431.0], [480.12149, 12.0], [495.154785, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 93.9356 Da; putative annotation: N/A; putative formula: H-2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_5_T10_NEG:scan:4504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337037", "EXTRACTSCAN": "15498", "SCANS": "15498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mo-9300000000-71226d4bc3b55655c4d7"}, "peaks": [[58.004799, 200.0], [58.005199, 319.0], [58.005699, 326.0], [58.0061, 209.0], [59.012402, 383.0], [59.012798, 691.0], [59.013199, 937.0], [59.013699, 754.0], [59.014099, 439.0], [68.994499, 394.0], [68.995003, 638.0], [68.995499, 704.0], [68.996101, 480.0], [68.996597, 246.0], [71.012802, 332.0], [71.013397, 464.0], [71.013901, 380.0], [71.014503, 217.0], [72.991898, 307.0], [72.9925, 487.0], [72.993103, 477.0], [72.993698, 298.0], [89.023102, 337.0], [89.023804, 556.0], [89.024597, 631.0], [89.025398, 438.0], [89.026199, 231.0], [91.0383, 445.0], [91.0392, 773.0], [91.040001, 999.0], [91.040802, 768.0], [91.041603, 442.0], [112.9589, 216.0], [112.960098, 380.0], [112.961197, 504.0], [112.962402, 398.0], [112.963501, 229.0], [112.982903, 205.0], [112.984001, 417.0], [112.985199, 639.0], [112.986298, 622.0], [112.987396, 393.0], [139.074997, 299.0], [139.076508, 416.0], [139.078094, 346.0], [139.079697, 208.0], [183.062195, 194.0], [183.064606, 343.0], [183.066895, 386.0], [183.069305, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 244.0692 Da; putative annotation: N/A; putative formula: C9H12N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:1308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337038", "EXTRACTSCAN": "15499", "SCANS": "15499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-f7b7c6933286b9bba7b8"}, "peaks": [[56.713902, 15.0], [71.050102, 106.0], [71.699898, 18.0], [85.473503, 16.0], [97.443802, 16.0], [99.925797, 267.0], [101.812698, 15.0], [110.0242, 20.0], [111.019699, 16.0], [116.928299, 741.0], [116.9366, 12.0], [117.0457, 32.0], [117.055496, 999.0], [117.063698, 18.0], [117.065102, 31.0], [135.885803, 16.0], [161.949905, 17.0], [222.597794, 17.0], [222.620499, 18.0], [224.587601, 15.0], [224.973495, 15.0], [243.061905, 51.0], [276.718292, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 356.1965 Da; putative annotation: N/A; putative formula: C26H28O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:2828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337039", "EXTRACTSCAN": "15500", "SCANS": "15500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0490180000-79b50adccd53c86cf2ad"}, "peaks": [[59.014702, 36.0], [124.004501, 34.0], [134.037704, 27.0], [149.060593, 38.0], [181.098495, 261.0], [193.051102, 107.0], [195.065399, 54.0], [225.088501, 999.0], [269.11319, 25.0], [367.139587, 30.0], [419.139099, 142.0], [491.157715, 34.0], [518.25647, 70.0], [581.133118, 130.0], [581.19397, 65.0], [581.222595, 139.0], [581.249695, 288.0], [581.284973, 65.0], [581.303894, 56.0], [581.326477, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Azido-3'-deoxythymidine 5'-monophosphate (delta mass: 97.9788 Da; putative annotation: N/A; putative formula: C7H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-06282018-2:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337040", "EXTRACTSCAN": "15501", "SCANS": "15501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8729200000-c414d9b84c31ee508b3e"}, "peaks": [[78.962196, 278.0], [80.337997, 139.0], [80.795403, 139.0], [83.055702, 139.0], [96.955299, 722.0], [98.193604, 139.0], [98.619301, 139.0], [107.199997, 139.0], [115.004898, 139.0], [134.042892, 139.0], [138.9711, 139.0], [150.052505, 139.0], [150.982498, 139.0], [160.8974, 139.0], [162.9021, 139.0], [176.894806, 139.0], [192.984695, 139.0], [195.114502, 139.0], [209.104904, 139.0], [239.894608, 139.0], [241.144699, 139.0], [247.077805, 139.0], [311.385101, 139.0], [314.757202, 139.0], [315.030212, 139.0], [318.721802, 139.0], [346.046509, 999.0], [348.364014, 139.0], [384.015198, 139.0], [426.081512, 139.0], [444.024414, 139.0], [444.208893, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 262.1062 Da; putative annotation: N/A; putative formula: C12H22O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096914_n:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337041", "EXTRACTSCAN": "15502", "SCANS": "15502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9210000000-55b9340170dc6b031fe8"}, "peaks": [[51.179298, 137.0], [53.633099, 186.0], [57.032902, 395.0], [59.012299, 999.0], [63.092999, 152.0], [65.069603, 144.0], [71.012299, 249.0], [72.079201, 181.0], [79.943497, 189.0], [83.4907, 186.0], [89.023003, 340.0], [96.958504, 665.0], [96.968002, 375.0], [99.043701, 615.0], [101.022797, 332.0], [113.022903, 222.0], [125.023201, 292.0], [126.904701, 191.0], [149.044495, 229.0], [161.044907, 196.0], [267.108704, 797.0], [382.324493, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Mannitol - 40.0 eV (delta mass: 68.9282 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA3_HILICneg:scan:5330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337042", "EXTRACTSCAN": "15503", "SCANS": "15503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-6920000000-984b661ad40ec129da98"}, "peaks": [[58.0285, 403.0], [59.012501, 999.0], [71.012497, 261.0], [73.027901, 123.0], [75.007202, 221.0], [79.955902, 107.0], [83.012497, 61.0], [85.028, 120.0], [87.007202, 73.0], [89.023003, 165.0], [92.994499, 71.0], [96.958603, 362.0], [97.064598, 73.0], [98.023399, 66.0], [100.038902, 80.0], [101.022797, 274.0], [110.059502, 93.0], [112.038498, 61.0], [113.023102, 145.0], [116.994499, 106.0], [119.033699, 256.0], [119.048897, 160.0], [126.054802, 67.0], [138.969498, 87.0], [145.097, 381.0], [146.100601, 61.0], [154.946304, 281.0], [159.065704, 88.0], [161.0448, 120.0], [163.038803, 91.0], [163.060104, 326.0], [167.020294, 146.0], [171.076904, 63.0], [172.957504, 76.0], [173.092804, 67.0], [177.076401, 83.0], [180.065903, 347.0], [181.047501, 344.0], [187.108002, 140.0], [198.992203, 102.0], [202.047501, 61.0], [213.088104, 105.0], [214.913895, 323.0], [216.990204, 78.0], [228.988998, 89.0], [232.924606, 92.0], [233.153198, 61.0], [241.050705, 111.0], [242.986694, 80.0], [248.974503, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 384.1272 Da; putative annotation: N/A; putative formula: C17H25N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337043", "EXTRACTSCAN": "15504", "SCANS": "15504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9751100000-4204a2812c42528cc4b1"}, "peaks": [[59.012501, 628.0], [66.157097, 120.0], [69.692902, 134.0], [70.364799, 134.0], [71.012604, 571.0], [73.8041, 144.0], [75.008003, 131.0], [75.343903, 133.0], [79.670403, 129.0], [85.028198, 233.0], [89.023201, 999.0], [101.023201, 656.0], [113.023102, 772.0], [116.9272, 171.0], [125.023399, 179.0], [125.533997, 125.0], [143.033798, 153.0], [147.682495, 134.0], [149.044205, 211.0], [161.044998, 158.0], [186.157806, 148.0], [193.070801, 125.0], [195.583801, 136.0], [220.996704, 541.0], [221.012802, 344.0], [221.023804, 331.0], [221.032898, 280.0], [221.042801, 271.0], [221.065903, 163.0], [303.858307, 163.0], [305.2099, 132.0], [367.121399, 134.0], [487.167511, 462.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 157.1183 Da; putative annotation: N/A; putative formula: C3H11N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337044", "EXTRACTSCAN": "15505", "SCANS": "15505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3911000000-efbc50f0fce4c36798ed"}, "peaks": [[50.852699, 46.0], [59.013599, 158.0], [62.598301, 62.0], [71.013496, 113.0], [71.561302, 47.0], [75.0084, 138.0], [75.449402, 51.0], [85.029503, 320.0], [86.032799, 122.0], [88.726196, 58.0], [92.064301, 105.0], [95.013901, 72.0], [99.008698, 86.0], [99.944504, 72.0], [100.012199, 67.0], [103.003601, 106.0], [104.601997, 53.0], [113.024399, 999.0], [114.027603, 486.0], [116.071701, 71.0], [117.017303, 69.0], [118.726799, 63.0], [138.113007, 56.0], [146.197906, 58.0], [155.107498, 439.0], [156.111099, 750.0], [175.024094, 110.0], [176.027603, 62.0], [193.034103, 74.0], [227.298996, 58.0], [250.506607, 69.0], [264.123993, 342.0], [332.170685, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 258.2188 Da; putative annotation: N/A; putative formula: C15H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:3181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337045", "EXTRACTSCAN": "15506", "SCANS": "15506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9631200000-4e5158f6757b57b5aa88"}, "peaks": [[71.012299, 322.0], [71.632698, 41.0], [73.027802, 999.0], [74.6623, 36.0], [75.007103, 275.0], [78.957397, 282.0], [80.963402, 74.0], [85.027901, 122.0], [87.007103, 98.0], [89.022903, 47.0], [96.958801, 43.0], [99.007202, 172.0], [126.123596, 43.0], [129.0177, 435.0], [133.975906, 39.0], [141.018097, 55.0], [152.994598, 594.0], [153.998093, 47.0], [159.028503, 72.0], [174.758194, 42.0], [177.039398, 605.0], [257.212189, 846.0], [290.986115, 183.0], [291.412109, 55.0], [304.983887, 74.0], [310.993408, 77.0], [316.088196, 49.0], [328.979401, 45.0], [330.998596, 71.0], [435.259003, 574.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 280.0947 Da; putative annotation: N/A; putative formula: C14H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:35_OS5_M_SAMPLE_Env_C11_Neg:scan:2272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337046", "EXTRACTSCAN": "15507", "SCANS": "15507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1970000000-1d388f34c3dc2c86caa4"}, "peaks": [[81.032898, 23.0], [82.028099, 98.0], [85.027802, 13.0], [92.048798, 12.0], [94.028198, 25.0], [107.035896, 11.0], [108.0439, 225.0], [110.059601, 12.0], [110.983704, 14.0], [112.038803, 61.0], [123.043701, 26.0], [124.038902, 17.0], [126.054497, 13.0], [136.038895, 262.0], [147.043701, 18.0], [190.026093, 40.0], [191.033905, 403.0], [198.039902, 38.0], [279.087189, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-DIHYDROXYPHENYLACETATE (delta mass: 412.1019 Da; putative annotation: N/A; putative formula: C19H16N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_A_Sept_m33:scan:1117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337047", "EXTRACTSCAN": "15508", "SCANS": "15508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vr-5910000000-f2196c3dc7759430a7e4"}, "peaks": [[55.014198, 48.0], [57.029499, 176.0], [59.008701, 158.0], [71.008499, 69.0], [78.954803, 239.0], [79.953201, 135.0], [80.961601, 124.0], [81.0308, 125.0], [83.010101, 178.0], [83.046303, 22.0], [84.018402, 23.0], [85.026199, 874.0], [91.016899, 78.0], [96.007599, 27.0], [96.959602, 24.0], [96.968697, 28.0], [99.044502, 156.0], [108.020897, 112.0], [111.007896, 407.0], [112.011101, 27.0], [121.028702, 98.0], [123.008003, 48.0], [123.044403, 237.0], [124.006599, 111.0], [124.015602, 29.0], [127.039398, 294.0], [127.049004, 34.0], [128.034607, 63.0], [129.018402, 273.0], [130.086502, 21.0], [135.044693, 24.0], [136.0522, 92.0], [152.010696, 161.0], [152.9953, 137.0], [154.997894, 24.0], [167.034302, 999.0], [168.037903, 82.0], [171.029495, 100.0], [192.042603, 49.0], [195.065994, 391.0], [197.044998, 128.0], [207.065994, 60.0], [214.048401, 24.0], [215.019394, 29.0], [235.061295, 172.0], [263.093292, 196.0], [264.097595, 24.0], [279.051605, 29.0], [293.10321, 21.0], [323.04129, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 472.2562 Da; putative annotation: N/A; putative formula: C30H38N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_2_NEG_C18:scan:8066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337048", "EXTRACTSCAN": "15509", "SCANS": "15509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400411000-217449b6debd858f3406"}, "peaks": [[51.204899, 39.0], [57.034401, 53.0], [57.366402, 40.0], [58.3433, 34.0], [59.013599, 181.0], [61.029301, 60.0], [61.7258, 34.0], [71.013603, 273.0], [72.992798, 134.0], [73.029404, 38.0], [75.0084, 399.0], [75.741798, 34.0], [85.029198, 420.0], [87.008904, 75.0], [95.013802, 75.0], [99.008301, 129.0], [101.0242, 146.0], [105.055603, 65.0], [113.0242, 480.0], [115.0037, 57.0], [117.018898, 34.0], [175.024597, 120.0], [178.284698, 37.0], [314.899811, 39.0], [471.246094, 999.0], [513.255676, 78.0], [525.087219, 41.0], [585.27832, 147.0], [629.26593, 52.0], [647.278625, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 66.9116 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.926000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:5734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337049", "EXTRACTSCAN": "15510", "SCANS": "15510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-2900000000-877764413bb975fd15e2"}, "peaks": [[61.987, 403.0], [63.001801, 53.0], [83.012398, 90.0], [84.153503, 34.0], [87.923897, 48.0], [92.179298, 48.0], [93.044601, 99.0], [102.947304, 81.0], [103.9188, 159.0], [104.098396, 39.0], [106.991798, 360.0], [107.012703, 46.0], [117.113701, 38.0], [118.609398, 36.0], [123.945099, 74.0], [125.023201, 97.0], [128.017807, 38.0], [135.036499, 39.0], [135.450394, 40.0], [138.927902, 55.0], [146.937302, 86.0], [150.981903, 498.0], [151.002304, 342.0], [160.082199, 35.0], [163.951202, 50.0], [166.923401, 101.0], [168.209396, 36.0], [169.013306, 999.0], [190.928802, 45.0], [192.940598, 48.0], [207.977997, 56.0], [212.984802, 39.0], [235.973495, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 148.0494 Da; putative annotation: N/A; putative formula: C5H12N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337050", "EXTRACTSCAN": "15511", "SCANS": "15511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9512000000-04d0cda6f700ea3a2e36"}, "peaks": [[59.012501, 403.0], [62.284401, 148.0], [71.012299, 411.0], [72.9916, 999.0], [81.069504, 184.0], [85.027702, 313.0], [88.934196, 181.0], [89.023102, 279.0], [98.023201, 318.0], [98.487099, 164.0], [99.357399, 188.0], [113.022598, 568.0], [133.013, 644.0], [154.994995, 682.0], [165.053101, 322.0], [216.149994, 194.0], [223.059296, 281.0], [233.438004, 167.0], [341.085602, 853.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 468.2722 Da; putative annotation: N/A; putative formula: C25H40O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:11690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337051", "EXTRACTSCAN": "15512", "SCANS": "15512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q4-9800000000-115b134fbf893c01952b"}, "peaks": [[52.724499, 133.0], [54.240501, 125.0], [55.856701, 128.0], [59.013199, 405.0], [59.3507, 153.0], [60.194401, 136.0], [66.473801, 157.0], [68.020103, 142.0], [71.013199, 472.0], [73.044899, 166.0], [74.443497, 176.0], [76.719704, 163.0], [82.872498, 141.0], [88.261299, 139.0], [89.024101, 999.0], [89.730904, 185.0], [89.870697, 141.0], [90.245598, 145.0], [91.913902, 347.0], [96.097198, 176.0], [101.0243, 339.0], [102.3592, 161.0], [111.244598, 146.0], [112.985603, 588.0], [113.0243, 298.0], [123.009102, 139.0], [125.396301, 155.0], [131.034897, 625.0], [135.910507, 138.0], [137.0242, 156.0], [149.045303, 656.0], [162.882904, 172.0], [169.014694, 217.0], [170.944901, 147.0], [184.024597, 155.0], [191.056305, 466.0], [231.568695, 174.0], [533.911377, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactose (delta mass: 85.0531 Da; putative annotation: N/A; putative formula: C4H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_81:scan:562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337052", "EXTRACTSCAN": "15513", "SCANS": "15513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w3-9200000000-8b1c52c9aab2d9ab655b"}, "peaks": [[50.089401, 58.0], [52.1991, 24.0], [54.036598, 24.0], [57.035301, 23.0], [58.0303, 60.0], [59.0112, 34.0], [59.014301, 97.0], [61.167198, 25.0], [66.0336, 70.0], [67.940903, 24.0], [71.011002, 379.0], [71.016098, 412.0], [73.026901, 32.0], [73.030899, 59.0], [73.614197, 26.0], [79.615898, 24.0], [80.1996, 30.0], [82.029602, 329.0], [83.013496, 37.0], [84.045303, 226.0], [85.028503, 45.0], [87.007202, 98.0], [89.0224, 999.0], [89.029297, 168.0], [94.026299, 458.0], [94.033997, 289.0], [96.047997, 37.0], [97.148903, 25.0], [98.021103, 36.0], [98.027298, 44.0], [100.0355, 57.0], [100.043503, 88.0], [101.027199, 67.0], [109.0177, 44.0], [112.040298, 787.0], [124.037498, 99.0], [144.060394, 39.0], [144.071793, 57.0], [168.143799, 26.0], [192.081696, 129.0], [264.108795, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 34.9454 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:9574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337053", "EXTRACTSCAN": "15514", "SCANS": "15514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0109300000-aa0f66d55d574fc7f417"}, "peaks": [[74.153999, 10.0], [91.913101, 31.0], [107.014, 13.0], [112.985802, 23.0], [121.029602, 13.0], [125.024399, 58.0], [151.003601, 119.0], [157.014404, 12.0], [163.003204, 12.0], [169.014206, 95.0], [178.998596, 92.0], [255.030106, 52.0], [271.024689, 61.0], [273.04071, 10.0], [275.020813, 11.0], [283.024689, 19.0], [300.027588, 999.0], [300.999695, 88.0], [301.035309, 987.0], [302.039093, 70.0], [316.032715, 12.0], [391.029114, 20.0], [447.093201, 770.0], [448.096588, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 85.0166 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_52_pellet-12d_4_IR02_NA_164:scan:5136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337054", "EXTRACTSCAN": "15515", "SCANS": "15515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7912170000-486b8225b06663a4f5a7"}, "peaks": [[54.659302, 163.0], [69.5186, 188.0], [71.013702, 274.0], [74.488998, 193.0], [78.563797, 211.0], [79.379303, 193.0], [83.292397, 245.0], [86.629799, 198.0], [105.528397, 187.0], [113.024399, 593.0], [161.044998, 871.0], [179.055298, 388.0], [247.011597, 211.0], [276.379608, 207.0], [341.108612, 462.0], [495.855896, 264.0], [503.167297, 476.0], [512.072571, 235.0], [588.187195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 262.0605 Da; putative annotation: N/A; putative formula: C10H15O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337055", "EXTRACTSCAN": "15516", "SCANS": "15516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-5911100000-bcd36837aab84385a34b"}, "peaks": [[51.3428, 138.0], [59.0131, 406.0], [63.8932, 156.0], [64.036102, 167.0], [67.120598, 174.0], [71.013298, 403.0], [75.008202, 192.0], [89.0243, 596.0], [91.497002, 188.0], [101.024696, 300.0], [113.0242, 276.0], [121.029297, 349.0], [125.170403, 192.0], [135.045502, 999.0], [147.875107, 178.0], [161.024796, 248.0], [170.301498, 221.0], [177.019302, 844.0], [179.033707, 253.0], [179.056, 302.0], [227.166794, 204.0], [229.680801, 208.0], [295.105103, 239.0], [331.815491, 193.0], [387.129303, 639.0], [405.141205, 251.0], [441.13739, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 685.2456 Da; putative annotation: N/A; putative formula: C29H35N9O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "846.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:1039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337056", "EXTRACTSCAN": "15517", "SCANS": "15517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-c4d1a6695274571b0893"}, "peaks": [[59.012402, 43.0], [59.9049, 29.0], [61.9715, 27.0], [66.510201, 32.0], [71.012398, 178.0], [71.243103, 27.0], [71.456802, 24.0], [73.028099, 128.0], [83.012604, 54.0], [85.027901, 46.0], [89.023003, 224.0], [95.012703, 36.0], [97.028099, 141.0], [101.023003, 737.0], [101.301498, 32.0], [113.023201, 569.0], [114.8209, 34.0], [115.038902, 44.0], [131.033798, 74.0], [143.033905, 172.0], [149.044403, 46.0], [161.0448, 999.0], [176.393402, 32.0], [179.055801, 347.0], [195.224396, 31.0], [263.078491, 42.0], [300.793213, 40.0], [319.209412, 35.0], [343.2883, 35.0], [383.119507, 48.0], [452.687988, 36.0], [484.042908, 36.0], [618.110413, 62.0], [619.114014, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 124.0889 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A7_571:scan:763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337057", "EXTRACTSCAN": "15518", "SCANS": "15518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-8940000000-5db51a8c6295b2b61ce8"}, "peaks": [[57.033699, 205.0], [58.005299, 96.0], [59.012901, 939.0], [65.404503, 96.0], [69.033699, 128.0], [71.013199, 331.0], [73.0289, 97.0], [78.950401, 96.0], [85.028999, 116.0], [89.024002, 450.0], [95.049797, 128.0], [97.065399, 149.0], [108.263802, 113.0], [109.065804, 165.0], [121.065804, 102.0], [123.081703, 644.0], [135.081604, 194.0], [141.092102, 528.0], [151.076797, 260.0], [167.1073, 503.0], [171.102402, 306.0], [197.119095, 127.0], [214.781204, 129.0], [231.122406, 189.0], [233.931107, 121.0], [255.055099, 151.0], [275.149811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 152.0837 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5B_neg:scan:1877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337058", "EXTRACTSCAN": "15519", "SCANS": "15519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-0892000000-55ad1c79615289d8140e"}, "peaks": [[86.001099, 51.0], [87.036201, 54.0], [90.5476, 59.0], [108.020699, 122.0], [109.028297, 152.0], [111.044098, 68.0], [121.028603, 108.0], [134.035599, 101.0], [137.0233, 871.0], [150.031906, 69.0], [151.039001, 426.0], [152.297501, 54.0], [152.631699, 60.0], [154.992096, 130.0], [170.026306, 54.0], [172.052994, 143.0], [198.998901, 76.0], [216.988907, 118.0], [217.123993, 68.0], [218.692993, 217.0], [220.983398, 123.0], [241.123001, 64.0], [243.138199, 374.0], [259.133789, 999.0], [260.137787, 232.0], [261.14801, 103.0], [264.989502, 59.0], [277.144806, 90.0], [287.128693, 162.0], [303.123291, 520.0], [303.159302, 85.0], [303.299286, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 292.0585 Da; putative annotation: N/A; putative formula: C9H9N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301347_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_1_Neg:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337059", "EXTRACTSCAN": "15520", "SCANS": "15520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9820200000-06b90fcc7b8e7c5d3958"}, "peaks": [[57.033401, 478.0], [59.012798, 863.0], [71.012703, 386.0], [72.992203, 948.0], [73.028397, 589.0], [80.964104, 514.0], [83.048897, 309.0], [85.028198, 466.0], [87.007797, 876.0], [95.049103, 316.0], [96.959, 505.0], [97.028397, 250.0], [99.007401, 476.0], [99.044098, 356.0], [101.023499, 249.0], [107.049004, 394.0], [111.008102, 424.0], [111.043999, 300.0], [113.0233, 395.0], [116.927696, 316.0], [123.044098, 449.0], [125.023697, 318.0], [125.060097, 231.0], [135.044098, 231.0], [137.060394, 392.0], [139.039093, 352.0], [149.059402, 236.0], [159.079697, 310.0], [161.060196, 310.0], [161.095901, 316.0], [163.075806, 317.0], [173.096695, 232.0], [175.024704, 224.0], [175.075897, 250.0], [177.091797, 377.0], [201.055496, 241.0], [203.108002, 271.0], [205.087708, 327.0], [224.995605, 271.0], [229.122803, 319.0], [247.134399, 248.0], [249.077194, 227.0], [273.115387, 222.0], [291.125, 317.0], [317.1026, 259.0], [379.142609, 232.0], [423.133606, 235.0], [441.143005, 283.0], [485.084808, 829.0], [485.141205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 284.1263 Da; putative annotation: N/A; putative formula: C14H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337060", "EXTRACTSCAN": "15521", "SCANS": "15521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9711000000-188f97150006f870443f"}, "peaks": [[58.006001, 69.0], [59.013901, 656.0], [60.417702, 58.0], [60.686298, 63.0], [66.328697, 69.0], [68.995903, 562.0], [71.013901, 644.0], [73.029503, 224.0], [73.989098, 80.0], [74.934998, 75.0], [83.014099, 114.0], [85.029404, 200.0], [89.024399, 322.0], [93.034401, 88.0], [99.882103, 80.0], [101.024597, 279.0], [112.985703, 167.0], [115.0401, 69.0], [119.035004, 132.0], [121.051003, 315.0], [133.029694, 141.0], [135.081406, 85.0], [151.003296, 123.0], [151.040894, 83.0], [153.092102, 999.0], [155.738907, 81.0], [161.024796, 160.0], [161.045807, 286.0], [213.520996, 109.0], [244.312393, 76.0], [283.103088, 246.0], [301.002686, 104.0], [301.035797, 265.0], [345.135406, 107.0], [373.143585, 138.0], [463.178101, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100806 Marein|Okan-4p-Glc|okanin-4'-O-glucoside|2',3,3',4,4'-Pentahydroxy-4'-glucosylchalcone (delta mass: 103.0995 Da; putative annotation: N/A; putative formula: CH9N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "552.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337061", "EXTRACTSCAN": "15522", "SCANS": "15522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uds-0910200000-fabc49e0a899295f5183"}, "peaks": [[65.002701, 60.0], [83.013397, 31.0], [107.013901, 151.0], [109.029404, 19.0], [125.0243, 43.0], [134.037094, 14.0], [135.045303, 721.0], [151.003693, 999.0], [161.024399, 15.0], [165.018906, 24.0], [169.014694, 13.0], [196.001205, 14.0], [285.038513, 11.0], [287.056305, 266.0], [301.071198, 56.0], [390.156006, 24.0], [448.095703, 12.0], [449.1091, 590.0], [463.122986, 48.0], [552.212524, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 160.0373 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:93", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337062", "EXTRACTSCAN": "15523", "SCANS": "15523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zni-9412000000-d44206862131550a1513"}, "peaks": [[52.794601, 118.0], [52.806999, 147.0], [59.012501, 819.0], [59.689301, 116.0], [69.033203, 214.0], [69.778999, 633.0], [71.012497, 662.0], [72.991699, 624.0], [73.028297, 135.0], [75.007401, 240.0], [76.985497, 146.0], [78.957497, 160.0], [79.9561, 202.0], [80.963898, 861.0], [81.306999, 130.0], [85.028198, 582.0], [87.007401, 451.0], [89.022797, 234.0], [96.776703, 159.0], [96.958397, 312.0], [99.007599, 189.0], [101.022903, 293.0], [111.007301, 423.0], [113.023102, 738.0], [113.029999, 126.0], [113.071404, 164.0], [115.0019, 214.0], [121.110901, 152.0], [129.0177, 359.0], [136.039795, 155.0], [148.433899, 135.0], [173.008499, 177.0], [175.0233, 236.0], [200.893997, 146.0], [221.066193, 165.0], [261.060394, 244.0], [267.559296, 125.0], [274.88089, 152.0], [333.280487, 156.0], [344.12619, 143.0], [347.0242, 127.0], [353.017609, 503.0], [353.064209, 374.0], [353.108185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 328.0042 Da; putative annotation: N/A; putative formula: C16H8O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_3:scan:2110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337063", "EXTRACTSCAN": "15524", "SCANS": "15524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01xy-8489200000-e0bce368ffd54260c610"}, "peaks": [[50.760399, 15.0], [69.771004, 19.0], [78.958504, 999.0], [96.9692, 468.0], [96.974998, 28.0], [111.019798, 32.0], [128.0354, 14.0], [138.979996, 77.0], [150.979797, 36.0], [160.905701, 15.0], [180.907104, 66.0], [192.990097, 20.0], [198.917603, 541.0], [211.000504, 143.0], [216.9272, 58.0], [240.928207, 555.0], [241.0112, 416.0], [252.928101, 31.0], [253.580597, 16.0], [259.02121, 16.0], [262.011597, 24.0], [270.939911, 17.0], [280.023193, 78.0], [282.939392, 90.0], [292.921997, 20.0], [294.93869, 85.0], [302.005188, 26.0], [312.949402, 399.0], [323.028015, 500.0], [342.9617, 151.0], [360.970215, 333.0], [363.959595, 55.0], [381.970612, 114.0], [402.980591, 34.0], [406.965698, 75.0], [423.984406, 24.0], [424.975494, 177.0], [442.97821, 16.0], [453.993011, 24.0], [456.863892, 15.0], [469.450104, 16.0], [500.795807, 15.0], [544.092102, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 134.0365 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337064", "EXTRACTSCAN": "15525", "SCANS": "15525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9670600000-583ed22a25fbee650730"}, "peaks": [[57.033199, 31.0], [59.012501, 277.0], [64.68, 18.0], [71.001404, 32.0], [71.012497, 345.0], [72.9916, 68.0], [73.028099, 21.0], [75.007401, 189.0], [83.012604, 17.0], [85.028198, 213.0], [87.0075, 100.0], [89.023102, 51.0], [93.033096, 21.0], [95.012604, 44.0], [95.049004, 20.0], [99.007202, 93.0], [103.002701, 29.0], [107.048599, 53.0], [109.028099, 20.0], [110.0233, 20.0], [113.022903, 265.0], [116.755402, 18.0], [121.027802, 22.0], [123.043503, 123.0], [125.023102, 27.0], [133.027802, 123.0], [135.0439, 38.0], [139.038605, 19.0], [151.038498, 109.0], [163.039307, 25.0], [169.013306, 20.0], [169.203796, 17.0], [172.226593, 17.0], [175.023895, 25.0], [177.018295, 45.0], [178.062195, 28.0], [187.039093, 24.0], [193.086197, 31.0], [205.050003, 17.0], [235.096298, 20.0], [249.061295, 150.0], [267.042114, 25.0], [267.071808, 999.0], [267.101105, 23.0], [274.366608, 19.0], [281.065796, 53.0], [383.098785, 49.0], [401.056885, 31.0], [401.108887, 992.0], [401.199097, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 197.0766 Da; putative annotation: N/A; putative formula: C13H12NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54RZM_BESC-56-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run658:scan:1139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337065", "EXTRACTSCAN": "15526", "SCANS": "15526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9600000000-fcbc6e9adbbed853daea"}, "peaks": [[51.3582, 30.0], [57.033901, 32.0], [58.005199, 146.0], [59.008598, 50.0], [59.013199, 686.0], [60.016499, 81.0], [63.548199, 31.0], [66.035103, 35.0], [71.013298, 915.0], [71.294296, 40.0], [72.016701, 204.0], [72.992699, 146.0], [73.996101, 38.0], [79.884804, 41.0], [79.957001, 278.0], [85.028999, 193.0], [86.032501, 57.0], [87.008102, 58.0], [89.0242, 999.0], [90.027702, 285.0], [92.067497, 57.0], [92.7285, 38.0], [95.013802, 49.0], [96.729797, 35.0], [101.0243, 327.0], [102.027496, 131.0], [113.0243, 237.0], [114.027802, 208.0], [119.034798, 326.0], [120.038498, 108.0], [124.048103, 55.0], [131.033997, 43.0], [143.035095, 64.0], [144.037399, 93.0], [150.440201, 36.0], [161.045303, 90.0], [166.054199, 945.0], [179.056107, 219.0], [180.059204, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 137.9892 Da; putative annotation: N/A; putative formula: C5H2N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N4_neg_1:scan:1090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337066", "EXTRACTSCAN": "15527", "SCANS": "15527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1960000000-9ddb940c46a06ab6d46c"}, "peaks": [[50.409401, 11.0], [79.956596, 17.0], [80.964401, 13.0], [81.711601, 12.0], [88.253502, 11.0], [91.029099, 26.0], [92.037003, 42.0], [92.049698, 66.0], [93.044899, 40.0], [134.048203, 24.0], [134.060394, 999.0], [135.055206, 113.0], [139.087799, 13.0], [155.999207, 15.0], [173.002106, 26.0], [183.080002, 46.0], [210.022095, 21.0], [210.103897, 35.0], [226.098404, 481.0], [243.879807, 25.0], [258.628296, 13.0], [261.890686, 68.0], [289.980408, 29.0], [290.061493, 164.0], [290.108002, 31.0], [290.144409, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 45.0321 Da; putative annotation: N/A; putative formula: H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:1308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337067", "EXTRACTSCAN": "15528", "SCANS": "15528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0900000000-63b9b48cbe6c90262422"}, "peaks": [[66.0084, 57.0], [83.023598, 28.0], [92.023903, 64.0], [110.034599, 51.0], [112.050301, 16.0], [120.006203, 29.0], [121.038002, 17.0], [122.022003, 87.0], [135.029999, 999.0], [136.075104, 78.0], [137.021896, 61.0], [137.045593, 121.0], [138.029602, 106.0], [162.055206, 10.0], [163.024994, 320.0], [165.028198, 143.0], [180.029297, 45.0], [180.051804, 834.0], [180.064194, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 103.763 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.893000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-1x_ISTDmix-BioS-1x_1_Rg70to1050-CE102040-root-S1_Run1054:scan:486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337068", "EXTRACTSCAN": "15529", "SCANS": "15529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-1900040000-b07d95f9f50d0448d377"}, "peaks": [[81.034203, 23.0], [83.049896, 344.0], [109.029503, 129.0], [111.045197, 26.0], [115.920799, 173.0], [116.928596, 67.0], [121.029503, 939.0], [123.045197, 219.0], [132.923401, 11.0], [137.024506, 313.0], [155.035095, 304.0], [164.895401, 71.0], [405.118988, 206.0], [526.893372, 248.0], [527.155823, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 458.3769 Da; putative annotation: N/A; putative formula: C31H46N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097140_n:scan:2447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337069", "EXTRACTSCAN": "15530", "SCANS": "15530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9420000000-ded674ddb81975b8bb39"}, "peaks": [[51.819099, 173.0], [53.762501, 136.0], [59.012299, 952.0], [69.160103, 181.0], [69.633904, 158.0], [71.012299, 506.0], [89.022797, 999.0], [101.022598, 317.0], [112.983902, 260.0], [113.0233, 257.0], [119.0336, 437.0], [171.100906, 211.0], [179.055603, 240.0], [214.315201, 180.0], [291.012604, 203.0], [297.242493, 318.0], [451.468903, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA54_D_Burkholderia_sp_URHA0054______Run215:scan:4454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337070", "EXTRACTSCAN": "15531", "SCANS": "15531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9720000000-2d50008c016de3bafb81"}, "peaks": [[50.141602, 292.0], [54.4734, 333.0], [58.001499, 396.0], [59.012299, 359.0], [60.481998, 329.0], [71.012497, 570.0], [72.991997, 913.0], [81.346603, 371.0], [94.639801, 398.0], [101.023102, 999.0], [109.987, 371.0], [113.022697, 362.0], [125.023598, 428.0], [152.135193, 419.0], [169.976593, 415.0], [199.798401, 404.0], [211.850296, 400.0], [212.836502, 442.0], [220.247101, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 164.0844 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_086:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337071", "EXTRACTSCAN": "15532", "SCANS": "15532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-6900000000-0722a709040a2d54cf6b"}, "peaks": [[57.034302, 530.0], [59.013699, 999.0], [69.034302, 172.0], [71.013901, 255.0], [72.992897, 867.0], [73.029297, 306.0], [79.957001, 156.0], [80.964996, 185.0], [83.050301, 287.0], [85.0289, 349.0], [87.008598, 666.0], [87.044899, 192.0], [95.050201, 194.0], [97.029602, 321.0], [97.065498, 229.0], [99.009003, 175.0], [99.044998, 308.0], [101.024597, 262.0], [103.003998, 162.0], [107.050102, 166.0], [109.065697, 300.0], [111.045097, 314.0], [111.081001, 182.0], [113.0242, 472.0], [121.065804, 392.0], [123.045303, 349.0], [123.0821, 249.0], [125.061096, 272.0], [135.044907, 175.0], [135.082001, 469.0], [137.060806, 380.0], [137.097595, 247.0], [139.076706, 302.0], [147.081299, 299.0], [149.061203, 316.0], [149.097305, 217.0], [151.077301, 399.0], [151.112396, 158.0], [161.098206, 208.0], [163.078003, 355.0], [163.113098, 642.0], [165.093094, 163.0], [177.054794, 175.0], [177.092407, 300.0], [179.072998, 170.0], [179.1064, 194.0], [181.086395, 220.0], [189.092102, 410.0], [207.104706, 446.0], [251.094299, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 262.1417 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:1500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337072", "EXTRACTSCAN": "15533", "SCANS": "15533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-6930300000-d331533b9f3ff316cc5a"}, "peaks": [[71.013802, 668.0], [71.016197, 38.0], [73.029404, 228.0], [83.013802, 113.0], [85.029503, 268.0], [87.008797, 63.0], [89.024399, 534.0], [95.013802, 61.0], [97.029602, 23.0], [99.008797, 69.0], [99.045197, 585.0], [99.049004, 26.0], [101.024399, 922.0], [101.028503, 43.0], [111.008698, 20.0], [113.024498, 425.0], [119.035004, 320.0], [123.045601, 17.0], [125.024498, 273.0], [129.019699, 17.0], [131.035004, 105.0], [139.1129, 51.0], [143.035004, 158.0], [146.082306, 19.0], [149.024597, 23.0], [149.045502, 50.0], [150.032394, 24.0], [159.029907, 52.0], [161.0457, 439.0], [173.502197, 32.0], [179.056198, 835.0], [183.103104, 23.0], [199.133804, 32.0], [202.078796, 433.0], [202.095901, 112.0], [202.100601, 60.0], [215.128906, 100.0], [221.066696, 201.0], [243.123901, 239.0], [261.134613, 78.0], [263.077515, 16.0], [279.145111, 304.0], [319.176392, 37.0], [321.155487, 103.0], [337.187408, 27.0], [361.187103, 32.0], [375.145203, 34.0], [387.166199, 157.0], [423.160797, 326.0], [423.187714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 252.0996 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_26RM_BESC-307-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run737:scan:1499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337073", "EXTRACTSCAN": "15534", "SCANS": "15534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9770700000-06cf44c833397e7b6299"}, "peaks": [[55.583, 10.0], [58.005501, 14.0], [59.013199, 95.0], [71.009697, 21.0], [71.013397, 289.0], [72.561897, 11.0], [72.992798, 17.0], [73.0289, 61.0], [81.034302, 15.0], [83.013496, 28.0], [84.731003, 12.0], [85.029297, 86.0], [87.008301, 12.0], [89.0242, 336.0], [95.013802, 19.0], [97.029503, 25.0], [99.008698, 85.0], [101.024399, 225.0], [107.050102, 48.0], [108.520203, 12.0], [113.024597, 90.0], [115.039902, 24.0], [119.0354, 14.0], [125.024399, 180.0], [131.034897, 52.0], [143.035202, 29.0], [149.045303, 72.0], [159.029297, 18.0], [161.0457, 155.0], [191.056, 55.0], [233.066498, 175.0], [269.102814, 288.0], [291.445587, 14.0], [293.087799, 529.0], [302.638702, 11.0], [325.662109, 13.0], [366.776611, 13.0], [401.145203, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 176.0691 Da; putative annotation: METHYL BETA-GALACTOSIDE; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep1:scan:1587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337074", "EXTRACTSCAN": "15535", "SCANS": "15535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3212900000-2effa939bdae124a3137"}, "peaks": [[53.233101, 45.0], [57.0345, 57.0], [59.013699, 161.0], [66.861099, 47.0], [71.811096, 46.0], [72.993202, 187.0], [73.029602, 143.0], [75.008797, 95.0], [82.390198, 45.0], [85.0298, 75.0], [86.845596, 50.0], [87.008904, 96.0], [99.009003, 88.0], [99.045403, 50.0], [109.066101, 53.0], [112.298798, 46.0], [113.024498, 82.0], [116.928703, 269.0], [118.475502, 45.0], [125.024902, 56.0], [125.061203, 53.0], [135.791, 48.0], [139.040497, 51.0], [151.076904, 56.0], [189.716003, 48.0], [207.065506, 52.0], [207.102905, 62.0], [215.321793, 319.0], [255.517303, 50.0], [303.161194, 67.0], [303.197205, 47.0], [304.123596, 130.0], [335.150299, 106.0], [347.151611, 112.0], [379.1409, 74.0], [379.175415, 101.0], [391.138885, 53.0], [391.176086, 52.0], [405.156708, 58.0], [421.151398, 63.0], [423.131714, 179.0], [423.166809, 302.0], [423.203094, 131.0], [433.290009, 50.0], [438.82431, 50.0], [449.111603, 72.0], [449.144104, 79.0], [467.119385, 444.0], [467.156189, 999.0], [467.19281, 635.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 192.0634 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337075", "EXTRACTSCAN": "15536", "SCANS": "15536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-6920000000-69d36e2c89117d354171"}, "peaks": [[50.785702, 20.0], [52.551498, 22.0], [59.012798, 514.0], [59.0159, 37.0], [61.9874, 50.0], [71.012802, 314.0], [73.028702, 66.0], [81.735603, 24.0], [85.028198, 127.0], [89.023499, 505.0], [91.038902, 37.0], [97.028297, 32.0], [99.007698, 31.0], [99.924896, 92.0], [100.932602, 63.0], [101.023399, 126.0], [111.491096, 19.0], [113.0233, 103.0], [115.039703, 34.0], [115.912003, 19.0], [115.919502, 128.0], [116.927696, 90.0], [117.054802, 20.0], [125.034798, 45.0], [127.039299, 26.0], [128.034302, 232.0], [128.927307, 23.0], [129.037796, 80.0], [131.033997, 240.0], [135.380295, 23.0], [145.050003, 126.0], [147.065903, 30.0], [149.044601, 104.0], [156.923294, 76.0], [163.060501, 999.0], [180.066498, 37.0], [181.071396, 25.0], [205.070908, 112.0], [209.091995, 39.0], [223.082199, 356.0], [223.106796, 31.0], [239.068298, 23.0], [240.071106, 71.0], [253.082993, 32.0], [295.103394, 171.0], [313.114807, 33.0], [355.123596, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lanceoloside A (delta mass: 60.0218 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096903_n:scan:998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337076", "EXTRACTSCAN": "15537", "SCANS": "15537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pba-2901100000-8aad597450a4c3df754d"}, "peaks": [[56.972, 120.0], [57.033001, 129.0], [59.012299, 486.0], [60.200699, 117.0], [64.507301, 125.0], [71.012299, 162.0], [71.3619, 140.0], [73.027901, 223.0], [78.453697, 141.0], [99.0439, 200.0], [101.023102, 392.0], [108.020203, 654.0], [109.028, 519.0], [113.023003, 223.0], [123.007797, 168.0], [135.718903, 136.0], [138.031097, 304.0], [153.019104, 147.0], [153.054199, 213.0], [167.033905, 226.0], [180.041504, 350.0], [181.049103, 231.0], [182.021698, 264.0], [183.028595, 293.0], [195.065598, 999.0], [197.045395, 629.0], [225.076202, 395.0], [311.078308, 152.0], [315.18161, 165.0], [341.087097, 693.0], [451.126709, 699.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 247.1596 Da; putative annotation: N/A; putative formula: C14H22N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337077", "EXTRACTSCAN": "15538", "SCANS": "15538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-7910000000-432164c5abe4339ec8eb"}, "peaks": [[51.035801, 31.0], [59.0135, 133.0], [59.204399, 34.0], [63.4925, 34.0], [71.013603, 51.0], [72.014702, 38.0], [72.992897, 96.0], [75.008499, 82.0], [76.022499, 920.0], [79.957001, 58.0], [85.029297, 330.0], [85.405403, 39.0], [86.4664, 39.0], [89.024002, 58.0], [92.0644, 46.0], [99.008499, 88.0], [103.003601, 150.0], [107.533096, 39.0], [113.024399, 999.0], [115.003998, 42.0], [117.019501, 58.0], [124.739403, 41.0], [129.019608, 69.0], [163.197495, 40.0], [169.123703, 113.0], [175.024506, 230.0], [189.120697, 39.0], [193.035095, 696.0], [194.117706, 50.0], [195.346497, 39.0], [199.501999, 45.0], [235.042404, 43.0], [236.525497, 47.0], [246.153397, 228.0], [278.07019, 98.0], [279.078705, 75.0], [280.086609, 74.0], [422.132202, 94.0], [422.183807, 57.0], [422.241089, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 532.304 Da; putative annotation: N/A; putative formula: C30H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337078", "EXTRACTSCAN": "15539", "SCANS": "15539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9500208000-4aeebabf81c281dac09a"}, "peaks": [[50.477299, 27.0], [50.672798, 28.0], [59.012501, 793.0], [61.889, 28.0], [65.057297, 27.0], [71.012497, 154.0], [73.028198, 92.0], [73.496399, 24.0], [75.3517, 28.0], [85.028099, 226.0], [87.006897, 29.0], [89.023102, 39.0], [94.417, 28.0], [101.023201, 193.0], [103.038696, 51.0], [105.058701, 33.0], [112.442902, 35.0], [113.023102, 67.0], [124.015404, 125.0], [125.0233, 37.0], [143.034302, 43.0], [159.028793, 35.0], [161.044601, 224.0], [163.060303, 43.0], [218.216995, 29.0], [345.243805, 74.0], [380.767395, 28.0], [423.255188, 49.0], [459.274597, 58.0], [477.285004, 338.0], [605.333801, 131.0], [623.344482, 237.0], [665.35553, 999.0], [711.362122, 34.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 678.3257 Da; putative annotation: N/A; putative formula: C30H47N8O8P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337079", "EXTRACTSCAN": "15540", "SCANS": "15540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-a627f54ae0714e42c639"}, "peaks": [[59.012501, 78.0], [71.012497, 141.0], [73.028198, 213.0], [81.033203, 10.0], [83.012497, 92.0], [85.028198, 22.0], [87.007599, 12.0], [89.023003, 46.0], [95.012001, 10.0], [97.028198, 154.0], [99.043503, 14.0], [101.023102, 919.0], [103.038597, 79.0], [113.023003, 48.0], [115.038803, 73.0], [119.033699, 22.0], [125.0233, 29.0], [131.033997, 21.0], [143.033798, 211.0], [145.049606, 17.0], [161.044495, 999.0], [163.060196, 252.0], [163.074005, 12.0], [205.071106, 116.0], [247.082108, 404.0], [265.093109, 121.0], [325.114197, 353.0], [469.258301, 25.0], [795.381226, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2Z)-4,6-dihydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one (delta mass: 12.0364 Da; putative annotation: N/A; putative formula: C2H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_f2_4_17_neg:scan:3302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337080", "EXTRACTSCAN": "15541", "SCANS": "15541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0009000000-a740f370cc5a612a6d17"}, "peaks": [[216.989395, 28.0], [218.591995, 29.0], [236.996704, 13.0], [254.985504, 42.0], [283.061096, 85.0], [284.063507, 15.0], [300.991302, 17.0], [302.986298, 21.0], [311.056091, 999.0], [312.059601, 197.0], [313.061615, 21.0], [320.981415, 17.0], [322.991394, 14.0], [326.079712, 559.0], [327.082794, 122.0], [328.086487, 16.0], [340.981201, 23.0], [341.10321, 124.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 145.8078 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.853000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank01_neg:scan:5629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337081", "EXTRACTSCAN": "15542", "SCANS": "15542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9700000000-643d517b0b13108e6c65"}, "peaks": [[55.018299, 24.0], [57.034, 20.0], [59.013302, 334.0], [71.002701, 12.0], [71.013496, 999.0], [73.029198, 358.0], [75.0084, 18.0], [83.013603, 91.0], [85.029297, 407.0], [87.008598, 31.0], [89.0243, 53.0], [95.013802, 74.0], [97.029404, 21.0], [99.008698, 153.0], [101.0243, 686.0], [113.0243, 609.0], [116.906998, 567.0], [125.0243, 24.0], [129.019196, 17.0], [143.034805, 32.0], [159.0298, 103.0], [161.045395, 224.0], [189.040405, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 50.1968 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:11959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337082", "EXTRACTSCAN": "15543", "SCANS": "15543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g29-9411000000-54012c8f9a5aca7f4192"}, "peaks": [[53.740898, 146.0], [59.0131, 536.0], [60.1362, 195.0], [63.548302, 196.0], [66.175598, 187.0], [67.1912, 206.0], [71.013199, 765.0], [71.762703, 154.0], [73.028801, 155.0], [76.803398, 202.0], [78.958504, 999.0], [85.029099, 252.0], [86.384697, 197.0], [88.801003, 189.0], [89.023697, 213.0], [96.969398, 202.0], [96.992401, 172.0], [101.0242, 986.0], [103.365898, 168.0], [113.024399, 381.0], [125.023903, 251.0], [140.382706, 199.0], [150.746201, 186.0], [169.014099, 561.0], [239.8396, 185.0], [262.573212, 196.0], [267.701294, 217.0], [273.111603, 226.0], [309.481415, 183.0], [349.108185, 216.0], [359.824402, 208.0], [516.362488, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 276.2088 Da; putative annotation: N/A; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:12625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337083", "EXTRACTSCAN": "15544", "SCANS": "15544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-4900000000-eeaf470ad23180df6df9"}, "peaks": [[52.0294, 100.0], [52.065701, 70.0], [53.0406, 73.0], [54.703499, 78.0], [56.625099, 78.0], [57.153702, 68.0], [58.2799, 75.0], [68.745499, 89.0], [73.0289, 100.0], [83.0495, 145.0], [93.034103, 881.0], [94.979897, 101.0], [95.526703, 76.0], [97.045502, 81.0], [111.044899, 670.0], [112.048698, 110.0], [112.985397, 530.0], [116.7052, 85.0], [124.689499, 104.0], [125.863297, 92.0], [126.514397, 92.0], [132.422195, 94.0], [137.0242, 999.0], [142.525208, 78.0], [149.044296, 93.0], [152.995697, 255.0], [155.034805, 420.0], [158.108704, 94.0], [171.102295, 96.0], [173.045197, 213.0], [174.955994, 105.0], [178.184204, 93.0], [181.040802, 92.0], [194.195099, 92.0], [201.113205, 169.0], [223.095993, 177.0], [293.214691, 113.0], [313.239105, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 130.0634 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337084", "EXTRACTSCAN": "15545", "SCANS": "15545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9410100000-e765825908761ddfd28e"}, "peaks": [[50.0182, 142.0], [50.345699, 149.0], [59.012798, 842.0], [61.328899, 151.0], [71.012901, 999.0], [72.992203, 274.0], [73.028397, 331.0], [75.007599, 385.0], [83.013, 268.0], [85.028603, 828.0], [87.007896, 391.0], [89.0233, 430.0], [96.959297, 694.0], [97.028801, 306.0], [99.008003, 296.0], [101.023697, 375.0], [113.023102, 940.0], [115.039803, 212.0], [116.706398, 169.0], [124.672699, 208.0], [125.0242, 186.0], [127.039101, 307.0], [129.054794, 206.0], [141.017395, 169.0], [143.526505, 156.0], [163.061401, 194.0], [220.506699, 375.0], [220.532501, 474.0], [277.093292, 280.0], [303.1409, 223.0], [471.136414, 889.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 426.1315 Da; putative annotation: N/A; putative formula: C23H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337085", "EXTRACTSCAN": "15546", "SCANS": "15546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1920010000-68bc5a292a48f2936dd0"}, "peaks": [[57.033901, 63.0], [65.002701, 200.0], [83.013702, 113.0], [93.034401, 23.0], [95.013901, 16.0], [107.013901, 381.0], [109.029404, 52.0], [117.034897, 29.0], [119.050201, 70.0], [120.996597, 19.0], [121.029602, 20.0], [123.045197, 23.0], [124.016502, 28.0], [125.024399, 433.0], [131.013702, 22.0], [133.029404, 61.0], [135.045303, 967.0], [137.0242, 26.0], [139.039703, 20.0], [145.029602, 86.0], [149.024094, 25.0], [150.032394, 16.0], [151.003693, 999.0], [152.011703, 31.0], [153.019302, 37.0], [161.024506, 146.0], [165.0186, 17.0], [173.059692, 24.0], [175.003693, 38.0], [175.039795, 32.0], [176.011993, 19.0], [177.018799, 38.0], [178.998505, 30.0], [189.055893, 27.0], [201.054993, 20.0], [215.071396, 33.0], [217.050201, 41.0], [259.060608, 96.0], [271.061096, 38.0], [285.041504, 66.0], [287.056305, 848.0], [303.050995, 34.0], [307.082397, 116.0], [323.077087, 41.0], [435.166901, 17.0], [459.093811, 23.0], [567.150513, 94.0], [577.133972, 21.0], [595.145874, 465.0], [595.281677, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 738.2704 Da; putative annotation: N/A; putative formula: C44H34N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337086", "EXTRACTSCAN": "15547", "SCANS": "15547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yj-2942500000-21f10e2c095d0e1d712e"}, "peaks": [[71.012802, 248.0], [79.2173, 96.0], [89.023201, 431.0], [101.0233, 213.0], [113.023201, 545.0], [128.0345, 392.0], [131.033997, 721.0], [148.291794, 100.0], [149.0448, 453.0], [203.054703, 103.0], [235.914597, 100.0], [245.066605, 309.0], [263.077911, 580.0], [335.099213, 283.0], [381.921295, 95.0], [395.118408, 296.0], [455.141388, 394.0], [467.139801, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 130.0269 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337087", "EXTRACTSCAN": "15548", "SCANS": "15548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9870000000-5e0ddfe2ad49e7a5af22"}, "peaks": [[56.316101, 33.0], [59.012699, 549.0], [68.206802, 44.0], [71.012703, 264.0], [72.991997, 96.0], [73.028503, 51.0], [75.007698, 168.0], [81.426498, 45.0], [83.012497, 41.0], [85.028198, 133.0], [87.008003, 211.0], [89.023399, 239.0], [96.968597, 67.0], [101.023102, 167.0], [105.018303, 102.0], [111.007698, 59.0], [112.1483, 37.0], [113.023201, 130.0], [116.034203, 260.0], [117.0177, 51.0], [117.037903, 205.0], [128.034393, 176.0], [129.0186, 211.0], [131.033295, 66.0], [133.013107, 39.0], [147.028793, 84.0], [153.943497, 33.0], [161.044205, 40.0], [189.039703, 63.0], [189.060104, 38.0], [195.051697, 41.0], [219.0495, 57.0], [219.210999, 36.0], [227.625107, 43.0], [237.061798, 178.0], [261.116486, 52.0], [279.047302, 148.0], [279.073303, 999.0], [279.234711, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 468.153 Da; putative annotation: N/A; putative formula: C24H24N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337088", "EXTRACTSCAN": "15549", "SCANS": "15549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-3622292100-b3ff9a6a09ae95d54641"}, "peaks": [[71.013, 166.0], [81.698898, 117.0], [85.028503, 132.0], [89.023499, 251.0], [101.0233, 150.0], [113.023697, 224.0], [128.034698, 109.0], [131.034607, 252.0], [149.044998, 314.0], [198.186203, 118.0], [220.479004, 342.0], [229.255096, 110.0], [306.20929, 133.0], [323.098785, 161.0], [395.115906, 204.0], [455.135193, 162.0], [467.141388, 290.0], [527.161926, 999.0], [532.036987, 109.0], [587.181091, 354.0], [599.181519, 267.0], [617.371094, 134.0], [659.206726, 412.0], [719.231323, 179.0], [739.275208, 137.0], [932.664978, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 302.0923 Da; putative annotation: N/A; putative formula: C13H19O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:2771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337089", "EXTRACTSCAN": "15550", "SCANS": "15550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l6s-9210500000-5d598cb846b9e0437924"}, "peaks": [[58.602299, 223.0], [59.012402, 777.0], [70.276299, 569.0], [70.280197, 391.0], [71.012299, 321.0], [72.991997, 197.0], [89.0233, 507.0], [96.958702, 221.0], [99.007401, 426.0], [101.0233, 371.0], [149.0439, 432.0], [156.617294, 272.0], [217.658096, 238.0], [273.169891, 237.0], [395.016388, 274.0], [408.394287, 288.0], [415.160492, 999.0], [451.135315, 781.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU067154 Decanedioic acid|Sebacic acid (delta mass: 14.0161 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:22_Lab_33_A45M_Neg_MS2_3_28_07_2021:scan:2666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337090", "EXTRACTSCAN": "15551", "SCANS": "15551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-bd6e80ef2b32cf9ebe6b"}, "peaks": [[57.025398, 111.0], [57.034599, 111.0], [57.0369, 111.0], [69.033798, 111.0], [69.038101, 111.0], [71.049202, 222.0], [71.055199, 111.0], [79.954399, 111.0], [80.900703, 111.0], [80.915398, 111.0], [81.035698, 222.0], [83.048698, 111.0], [83.050499, 111.0], [83.054199, 111.0], [87.044899, 111.0], [95.953903, 111.0], [96.961098, 111.0], [107.308403, 111.0], [109.072403, 111.0], [111.079697, 111.0], [111.081902, 111.0], [111.084, 111.0], [111.085098, 111.0], [113.097801, 111.0], [127.114197, 111.0], [137.090698, 111.0], [137.0979, 333.0], [139.078796, 111.0], [139.098099, 111.0], [139.106506, 222.0], [139.112503, 999.0], [139.114899, 444.0], [139.117294, 222.0], [151.004105, 111.0], [154.063995, 111.0], [156.060196, 111.0], [169.156799, 111.0], [170.950607, 111.0], [171.090698, 111.0], [182.492905, 111.0], [183.101303, 333.0], [183.105392, 333.0], [183.1082, 111.0], [183.109604, 111.0], [183.117798, 111.0], [189.946396, 111.0], [210.580597, 111.0], [215.131607, 111.0], [215.155502, 111.0], [215.169006, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABINOSE (delta mass: 92.0763 Da; putative annotation: N/A; putative formula: C6H8N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-rf:scan:4288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337091", "EXTRACTSCAN": "15552", "SCANS": "15552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7910000000-6af7075cd054475ac384"}, "peaks": [[43.014999, 82.0], [55.012901, 82.0], [58.004601, 71.0], [59.009701, 411.0], [59.725498, 71.0], [59.936401, 71.0], [61.0173, 165.0], [61.983898, 82.0], [67.016899, 71.0], [71.010696, 247.0], [72.008904, 71.0], [73.018997, 82.0], [75.533401, 71.0], [84.019798, 82.0], [84.987503, 71.0], [87.031197, 71.0], [89.019501, 247.0], [89.136299, 71.0], [91.014297, 82.0], [92.028, 82.0], [94.024696, 71.0], [94.358803, 71.0], [95.0084, 71.0], [96.977402, 71.0], [98.036301, 71.0], [98.998802, 71.0], [99.945, 71.0], [101.012802, 82.0], [103.019897, 82.0], [106.0373, 999.0], [107.045502, 82.0], [113.0214, 71.0], [114.967598, 82.0], [119.040001, 82.0], [120.055801, 165.0], [121.029404, 165.0], [130.993301, 82.0], [134.070602, 609.0], [137.009201, 82.0], [147.041794, 82.0], [149.049301, 247.0], [153.082596, 71.0], [158.9561, 165.0], [181.062302, 82.0], [182.954498, 71.0], [197.118301, 247.0], [213.133499, 71.0], [214.018707, 71.0], [225.037506, 71.0], [241.118607, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 566.171 Da; putative annotation: N/A; putative formula: C33H32N2OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_9_T10_NEG:scan:5910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337092", "EXTRACTSCAN": "15553", "SCANS": "15553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9700000000-1874d957e5e5911dd046"}, "peaks": [[59.012501, 130.0], [59.012901, 218.0], [59.013302, 258.0], [59.013802, 184.0], [71.011803, 153.0], [71.012398, 452.0], [71.012901, 772.0], [71.013496, 999.0], [71.014099, 770.0], [71.014603, 446.0], [71.015198, 137.0], [73.028702, 136.0], [73.029297, 167.0], [73.0298, 125.0], [83.012703, 118.0], [83.013397, 176.0], [83.014099, 162.0], [85.028503, 186.0], [85.029198, 264.0], [85.029999, 225.0], [85.030701, 135.0], [89.023003, 146.0], [89.023804, 233.0], [89.024597, 243.0], [89.025398, 160.0], [97.028503, 152.0], [97.029404, 181.0], [97.030296, 128.0], [101.022697, 284.0], [101.023697, 468.0], [101.024696, 534.0], [101.025597, 369.0], [101.026604, 193.0], [113.021797, 122.0], [113.022903, 230.0], [113.024002, 332.0], [113.0252, 300.0], [113.026299, 186.0], [119.0345, 125.0], [119.035698, 119.0], [161.039993, 123.0], [161.042007, 335.0], [161.0439, 565.0], [161.045898, 695.0], [161.047806, 512.0], [161.049698, 287.0], [179.053696, 200.0], [179.056, 260.0], [179.058197, 200.0], [221.067001, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 281.1253 Da; putative annotation: N/A; putative formula: C11H11N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E11:scan:752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337093", "EXTRACTSCAN": "15554", "SCANS": "15554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-4901100000-0d24c008f246693ddc98"}, "peaks": [[52.805698, 99.0], [53.510399, 99.0], [59.0131, 331.0], [71.013199, 440.0], [78.998398, 94.0], [83.013199, 98.0], [85.029198, 148.0], [89.023903, 266.0], [101.0243, 447.0], [110.648003, 114.0], [113.024498, 173.0], [161.045197, 202.0], [161.2276, 99.0], [165.092499, 431.0], [166.063705, 326.0], [166.095703, 350.0], [170.900299, 112.0], [171.913895, 114.0], [181.087097, 999.0], [273.56601, 111.0], [327.144104, 171.0], [328.149689, 392.0], [460.189911, 622.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-imidazole (delta mass: 57.0659 Da; putative annotation: N/A; putative formula: C2H7N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_C:scan:1066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337094", "EXTRACTSCAN": "15555", "SCANS": "15555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tc-0890000000-d5f72746e51ce300bd70"}, "peaks": [[97.064499, 13.0], [146.023605, 16.0], [161.047195, 577.0], [162.050705, 20.0], [163.111603, 40.0], [165.0914, 21.0], [174.127701, 12.0], [188.070602, 62.0], [190.122894, 64.0], [191.107101, 691.0], [192.110703, 33.0], [202.086807, 21.0], [203.094604, 454.0], [204.098007, 30.0], [216.102707, 119.0], [217.110504, 64.0], [218.084, 16.0], [218.118301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 374.1215 Da; putative annotation: N/A; putative formula: C16H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096881_n:scan:619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337095", "EXTRACTSCAN": "15556", "SCANS": "15556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9320000000-89ad49c89ace0d754c41"}, "peaks": [[50.019299, 107.0], [51.309101, 129.0], [53.7635, 108.0], [59.012299, 619.0], [63.119999, 157.0], [69.895302, 123.0], [71.012199, 501.0], [83.964203, 124.0], [85.027901, 184.0], [89.022903, 999.0], [115.750999, 158.0], [124.087402, 148.0], [125.023102, 361.0], [130.542801, 150.0], [149.044006, 224.0], [174.206604, 150.0], [203.825699, 155.0], [245.802704, 156.0], [256.122589, 144.0], [293.090515, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 338.1709 Da; putative annotation: N/A; putative formula: C15H26N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_13:scan:3347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337096", "EXTRACTSCAN": "15557", "SCANS": "15557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-6920040000-20692efe66f93c931300"}, "peaks": [[57.468601, 26.0], [57.472301, 16.0], [59.012798, 147.0], [71.012802, 284.0], [72.991798, 13.0], [73.028397, 74.0], [75.007401, 15.0], [83.012497, 14.0], [85.028397, 87.0], [87.007401, 15.0], [89.0233, 351.0], [95.013, 23.0], [97.028198, 15.0], [99.007698, 458.0], [101.0233, 227.0], [112.984497, 25.0], [113.0233, 308.0], [114.026604, 12.0], [114.054901, 16.0], [119.033798, 80.0], [125.0233, 12.0], [125.059303, 11.0], [131.033997, 60.0], [139.075394, 22.0], [143.033997, 36.0], [149.044495, 148.0], [151.0755, 71.0], [152.083206, 242.0], [153.091003, 335.0], [154.093796, 12.0], [159.0289, 28.0], [161.044495, 238.0], [179.055099, 30.0], [191.055298, 199.0], [205.122604, 321.0], [206.1259, 17.0], [223.133194, 122.0], [233.066193, 23.0], [365.145386, 22.0], [385.186096, 191.0], [386.190094, 15.0], [516.28479, 123.0], [517.22699, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 59.003 Da; putative annotation: N/A; putative formula: H2N3O-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_86RZM_GW-11047-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run534:scan:5154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337097", "EXTRACTSCAN": "15558", "SCANS": "15558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9500000000-1edcf2d054355d0799d4"}, "peaks": [[50.894798, 59.0], [51.131302, 59.0], [56.6348, 59.0], [58.867401, 68.0], [59.013199, 878.0], [60.725399, 68.0], [61.1437, 65.0], [66.166496, 62.0], [69.237701, 62.0], [70.615898, 72.0], [71.013397, 768.0], [72.522003, 84.0], [72.9925, 99.0], [73.029099, 120.0], [75.008301, 86.0], [81.034401, 84.0], [83.013496, 83.0], [83.737503, 75.0], [85.029198, 355.0], [87.0084, 187.0], [89.024002, 181.0], [101.024399, 999.0], [107.261101, 88.0], [113.024399, 374.0], [131.035004, 133.0], [136.923294, 74.0], [139.001297, 156.0], [150.585693, 76.0], [161.045303, 359.0], [200.656906, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 146.058 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A45M_Neg_MS2_rep3:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337098", "EXTRACTSCAN": "15559", "SCANS": "15559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbd-5960000000-6f1e49cee8584f6c7ca7"}, "peaks": [[59.013401, 999.0], [71.013298, 545.0], [72.9925, 197.0], [73.0289, 242.0], [78.958504, 138.0], [80.9645, 464.0], [85.028801, 318.0], [87.008102, 140.0], [89.023697, 402.0], [96.959297, 158.0], [99.007896, 207.0], [101.023499, 302.0], [110.0242, 127.0], [112.039398, 172.0], [113.023499, 333.0], [115.039299, 128.0], [122.060402, 141.0], [131.034302, 165.0], [136.039597, 164.0], [138.055496, 169.0], [140.034607, 868.0], [146.418396, 226.0], [146.426804, 270.0], [146.435806, 416.0], [146.444504, 247.0], [146.452606, 158.0], [163.039398, 132.0], [163.060593, 660.0], [163.075897, 168.0], [164.070801, 266.0], [164.107407, 153.0], [164.894501, 154.0], [178.272797, 269.0], [189.102203, 151.0], [190.086304, 479.0], [207.076096, 173.0], [207.112595, 586.0], [208.097198, 126.0], [223.918793, 142.0], [233.091995, 173.0], [251.054001, 130.0], [251.089798, 133.0], [251.102295, 880.0], [251.139099, 169.0], [295.046295, 434.0], [295.092102, 715.0], [295.100189, 513.0], [295.118011, 213.0], [295.130707, 222.0], [295.153687, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 43.8996 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.956000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_2-neg_2ndbatch:scan:1859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337099", "EXTRACTSCAN": "15560", "SCANS": "15560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-0090000000-2b7d49fe3e27c8401389"}, "peaks": [[96.998802, 18.0], [100.8769, 16.0], [130.992004, 12.0], [142.906998, 20.0], [162.963806, 27.0], [181.059692, 17.0], [187.134003, 16.0], [202.850601, 70.0], [205.088394, 16.0], [207.036407, 33.0], [208.988693, 53.0], [213.008301, 25.0], [219.083801, 41.0], [221.165695, 11.0], [225.017807, 79.0], [225.820801, 23.0], [228.916397, 253.0], [230.981003, 34.0], [232.947098, 16.0], [235.169495, 17.0], [238.865601, 12.0], [245.147095, 52.0], [246.114304, 29.0], [246.913605, 639.0], [248.011002, 19.0], [249.121307, 13.0], [260.9245, 14.0], [262.061188, 85.0], [263.057098, 656.0], [264.11319, 21.0], [265.262909, 10.0], [266.953796, 80.0], [268.963989, 35.0], [269.912109, 10.0], [271.020508, 57.0], [273.226898, 27.0], [274.113708, 14.0], [276.943512, 46.0], [279.10379, 45.0], [284.427612, 27.0], [285.074097, 28.0], [286.93811, 189.0], [288.033997, 63.0], [288.945404, 999.0], [289.837006, 36.0], [291.834198, 20.0], [306.197113, 112.0], [307.108704, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 166.0637 Da; putative annotation: N/A; putative formula: C10H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_068:scan:1651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337100", "EXTRACTSCAN": "15561", "SCANS": "15561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9700000000-ac31a945a37af8221c45"}, "peaks": [[57.033298, 583.0], [58.028599, 186.0], [59.0126, 852.0], [68.507004, 165.0], [70.1213, 158.0], [71.012299, 267.0], [71.049004, 261.0], [72.991798, 861.0], [73.028, 578.0], [75.0075, 193.0], [80.964104, 392.0], [83.049202, 323.0], [85.028, 484.0], [85.063103, 179.0], [87.007202, 999.0], [87.043503, 298.0], [89.023201, 302.0], [95.048897, 240.0], [97.027199, 265.0], [97.064003, 266.0], [99.008003, 213.0], [99.043297, 368.0], [101.023102, 260.0], [109.027802, 199.0], [109.064003, 267.0], [111.0438, 423.0], [113.022797, 336.0], [113.058899, 180.0], [115.038498, 309.0], [121.064102, 324.0], [123.044098, 231.0], [123.080101, 429.0], [125.022697, 202.0], [125.059097, 418.0], [127.039001, 307.0], [137.059494, 420.0], [137.095795, 175.0], [139.074799, 323.0], [147.080902, 299.0], [151.076096, 313.0], [153.090393, 187.0], [163.0746, 170.0], [165.056503, 196.0], [165.091904, 314.0], [169.048798, 188.0], [183.063797, 232.0], [191.106201, 418.0], [209.116302, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096928_n:scan:626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337101", "EXTRACTSCAN": "15562", "SCANS": "15562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9500000000-05c9d6f05c8e618a21b0"}, "peaks": [[54.4216, 22.0], [55.702599, 20.0], [59.009602, 39.0], [59.012501, 756.0], [69.032898, 25.0], [71.012497, 574.0], [85.028, 34.0], [87.007301, 42.0], [89.023003, 999.0], [101.023003, 340.0], [108.067497, 23.0], [113.023201, 336.0], [119.033798, 385.0], [131.034302, 43.0], [143.034195, 95.0], [159.064499, 33.0], [161.045197, 66.0], [163.491104, 28.0], [168.1409, 25.0], [179.055496, 193.0], [197.068497, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ginnalin B (delta mass: 152.0111 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337102", "EXTRACTSCAN": "15563", "SCANS": "15563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0902700000-56c4d558d140a2451c20"}, "peaks": [[73.029099, 11.0], [101.0242, 12.0], [108.020798, 68.0], [109.028603, 73.0], [113.023903, 19.0], [123.008003, 44.0], [124.015602, 87.0], [125.023499, 125.0], [141.408295, 11.0], [151.002701, 80.0], [151.038895, 11.0], [152.010406, 326.0], [153.018204, 104.0], [168.005295, 32.0], [168.998093, 18.0], [169.013199, 381.0], [173.531097, 63.0], [173.550201, 104.0], [193.984604, 44.0], [211.024902, 13.0], [313.055115, 132.0], [314.059906, 16.0], [315.071014, 233.0], [316.074493, 21.0], [423.092194, 332.0], [424.095306, 32.0], [449.070007, 38.0], [467.081696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 171.0626 Da; putative annotation: N/A; putative formula: C2H5N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:4358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337103", "EXTRACTSCAN": "15564", "SCANS": "15564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0091000000-c19bd683a6631d763cf8"}, "peaks": [[91.293198, 65.0], [92.513802, 73.0], [127.188698, 72.0], [142.682007, 80.0], [208.073303, 112.0], [208.164505, 71.0], [209.081497, 999.0], [223.204803, 141.0], [237.076401, 200.0], [246.417297, 69.0], [263.093811, 105.0], [280.979187, 77.0], [291.041504, 71.0], [291.124908, 121.0], [305.142487, 70.0], [306.148407, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00185 PE 34:2 (delta mass: 120.0212 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "834.529000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085865:QExHF03_HPLC_0000547:scan:6286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337104", "EXTRACTSCAN": "15565", "SCANS": "15565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090100200-fd61f66921246a96f54f"}, "peaks": [[64.556801, 12.0], [78.959099, 44.0], [96.969704, 83.0], [117.892799, 10.0], [125.789703, 12.0], [140.012207, 16.0], [152.995895, 75.0], [225.556396, 10.0], [253.217499, 328.0], [281.248688, 999.0], [283.264099, 150.0], [303.486694, 26.0], [310.920685, 10.0], [312.548798, 10.0], [327.233704, 38.0], [337.241211, 11.0], [419.257202, 124.0], [437.26889, 55.0], [450.263214, 64.0], [463.226807, 20.0], [531.987488, 10.0], [667.476379, 12.0], [697.46228, 11.0], [713.025208, 41.0], [714.509216, 265.0], [747.498718, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 276.0846 Da; putative annotation: N/A; putative formula: C11H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:3444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337105", "EXTRACTSCAN": "15566", "SCANS": "15566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugj-4951400000-83b9e8e43fb4fca23a3a"}, "peaks": [[51.608501, 32.0], [55.135899, 69.0], [59.013599, 296.0], [64.524002, 35.0], [66.2416, 42.0], [71.013702, 171.0], [74.4683, 39.0], [77.141602, 38.0], [82.616997, 40.0], [83.014297, 41.0], [85.029404, 108.0], [87.008698, 127.0], [89.0243, 184.0], [90.629501, 39.0], [91.114502, 42.0], [100.040398, 572.0], [101.0243, 450.0], [101.030701, 60.0], [113.024399, 393.0], [113.9058, 44.0], [119.035004, 325.0], [128.035294, 102.0], [129.020599, 47.0], [137.6073, 45.0], [142.050797, 57.0], [157.014099, 154.0], [160.061203, 118.0], [168.285904, 42.0], [178.111298, 46.0], [189.767105, 41.0], [211.108994, 67.0], [231.087204, 521.0], [256.131592, 91.0], [275.077515, 722.0], [318.595001, 117.0], [323.171997, 76.0], [339.168488, 76.0], [367.165405, 59.0], [398.140289, 74.0], [416.148285, 75.0], [434.204407, 73.0], [478.194885, 114.0], [496.210297, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 289.1162 Da; putative annotation: N/A; putative formula: C12H19NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337106", "EXTRACTSCAN": "15567", "SCANS": "15567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-4930100000-2eb03c04a0a6c9754894"}, "peaks": [[53.574402, 23.0], [54.796101, 20.0], [56.693501, 25.0], [59.013599, 415.0], [71.010002, 31.0], [71.013702, 371.0], [73.029297, 40.0], [82.952797, 28.0], [84.024597, 26.0], [85.029404, 242.0], [87.003601, 32.0], [87.008598, 374.0], [89.024399, 246.0], [90.840797, 28.0], [92.062798, 36.0], [95.013603, 35.0], [100.040298, 787.0], [101.0243, 590.0], [103.039902, 108.0], [109.210098, 24.0], [113.016197, 43.0], [113.0243, 999.0], [115.0037, 46.0], [117.523697, 28.0], [119.034798, 551.0], [129.019501, 37.0], [131.034805, 96.0], [139.003494, 29.0], [140.367996, 26.0], [142.050903, 64.0], [157.013901, 253.0], [160.061798, 114.0], [175.024506, 248.0], [197.067505, 34.0], [198.4375, 28.0], [202.072693, 44.0], [217.071396, 575.0], [217.091095, 47.0], [220.082703, 44.0], [261.06131, 894.0], [264.341888, 26.0], [482.151611, 686.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 62.0004 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_E2:scan:57", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337107", "EXTRACTSCAN": "15568", "SCANS": "15568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-5900000000-94470f21615af32f76e1"}, "peaks": [[55.018299, 10.0], [57.034, 13.0], [59.013199, 45.0], [69.034103, 21.0], [71.013199, 38.0], [71.049698, 54.0], [72.992599, 72.0], [73.028603, 14.0], [75.008301, 12.0], [80.964699, 18.0], [81.034203, 94.0], [83.013397, 25.0], [83.049797, 13.0], [85.0289, 14.0], [87.008499, 45.0], [96.9692, 15.0], [97.029404, 18.0], [97.065697, 24.0], [99.008698, 130.0], [99.045097, 527.0], [99.081299, 13.0], [113.024597, 59.0], [115.003998, 25.0], [115.040001, 95.0], [119.035202, 23.0], [124.989304, 14.0], [125.024498, 999.0], [125.060997, 79.0], [125.097198, 66.0], [127.040298, 13.0], [134.937103, 10.0], [139.003799, 13.0], [143.035095, 157.0], [143.071503, 46.0], [144.029999, 12.0], [157.014206, 15.0], [169.014603, 37.0], [169.051498, 26.0], [187.024902, 244.0], [187.060501, 45.0], [187.098007, 31.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 81.0247 Da; putative annotation: N/A; putative formula: C4H3NO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_18:scan:1424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337108", "EXTRACTSCAN": "15569", "SCANS": "15569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-2920000000-96a89a24d35a1d4374ff"}, "peaks": [[59.012699, 130.0], [59.023998, 18.0], [62.2537, 10.0], [79.9561, 38.0], [80.964104, 310.0], [82.028702, 246.0], [91.054001, 13.0], [96.9589, 80.0], [99.924599, 42.0], [100.0392, 194.0], [108.0205, 98.0], [116.927299, 14.0], [123.043999, 557.0], [123.070602, 10.0], [124.047401, 116.0], [125.023201, 55.0], [147.044006, 102.0], [149.023193, 31.0], [152.010406, 119.0], [153.014893, 32.0], [157.966904, 15.0], [160.042694, 15.0], [162.058701, 13.0], [164.070602, 766.0], [164.110992, 11.0], [165.074493, 45.0], [167.000198, 14.0], [167.033905, 999.0], [167.076797, 13.0], [168.038696, 212.0], [168.064301, 11.0], [169.013199, 252.0], [169.037292, 23.0], [186.091507, 111.0], [188.037201, 38.0], [199.977707, 21.0], [203.001297, 56.0], [204.005096, 25.0], [228.989594, 14.0], [230.996597, 32.0], [246.991196, 171.0], [247.995499, 128.0], [248.026901, 10.0], [248.061096, 32.0], [248.092102, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 836.4051 Da; putative annotation: N/A; putative formula: C53H52N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "997.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337109", "EXTRACTSCAN": "15570", "SCANS": "15570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6910101003-a6e7b3a8e6baf52897a4"}, "peaks": [[71.012802, 403.0], [73.028397, 209.0], [75.1502, 46.0], [83.012802, 64.0], [85.028603, 60.0], [87.007599, 67.0], [87.8918, 56.0], [89.0233, 425.0], [90.040199, 57.0], [97.028198, 107.0], [97.654701, 55.0], [98.034401, 58.0], [99.126404, 52.0], [101.0233, 999.0], [103.038902, 57.0], [113.0233, 405.0], [115.039101, 99.0], [119.033897, 233.0], [131.033997, 116.0], [132.532303, 53.0], [143.033997, 213.0], [161.044693, 201.0], [179.055405, 72.0], [205.070694, 205.0], [218.335007, 87.0], [221.065796, 96.0], [247.081696, 82.0], [432.193115, 58.0], [459.907898, 58.0], [463.26889, 90.0], [481.281189, 86.0], [522.519287, 54.0], [625.323303, 72.0], [643.330322, 328.0], [778.729187, 59.0], [789.388184, 143.0], [805.388123, 113.0], [951.441772, 977.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 76.0158 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337110", "EXTRACTSCAN": "15571", "SCANS": "15571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9300000000-150f7835a479bd2b585b"}, "peaks": [[59.013199, 20.0], [71.013298, 24.0], [72.992599, 19.0], [73.028999, 48.0], [75.008301, 999.0], [76.011597, 29.0], [83.049797, 12.0], [85.029198, 25.0], [87.0084, 46.0], [88.0401, 25.0], [89.024101, 23.0], [93.034302, 85.0], [97.029404, 11.0], [99.008598, 20.0], [99.044899, 14.0], [101.024498, 13.0], [103.0037, 20.0], [111.008797, 29.0], [111.045197, 52.0], [113.024498, 13.0], [129.019394, 41.0], [133.014297, 11.0], [135.030106, 12.0], [137.024399, 24.0], [143.035095, 15.0], [155.035095, 36.0], [173.045303, 294.0], [174.048996, 28.0], [249.061707, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxybenzoic acid - 40.0 eV (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337111", "EXTRACTSCAN": "15572", "SCANS": "15572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pba-2900000000-0e7e94f416cdcfa24889"}, "peaks": [[58.5355, 16.0], [59.3666, 19.0], [60.6945, 16.0], [62.813599, 17.0], [65.002602, 51.0], [68.997704, 55.0], [69.033897, 35.0], [71.013397, 38.0], [79.0186, 36.0], [81.034203, 71.0], [85.029099, 247.0], [89.099503, 16.0], [89.697601, 17.0], [95.013702, 301.0], [99.008698, 19.0], [106.042702, 19.0], [108.021698, 999.0], [109.029404, 471.0], [113.024101, 22.0], [121.029602, 27.0], [123.008698, 238.0], [125.024399, 32.0], [137.024307, 21.0], [153.019302, 984.0], [178.998505, 230.0], [196.991196, 24.0], [197.009003, 466.0], [197.061005, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 416.1481 Da; putative annotation: N/A; putative formula: C23H28O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097041_n:scan:931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337112", "EXTRACTSCAN": "15573", "SCANS": "15573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-9414250000-19b7bc135aff7c9cc498"}, "peaks": [[52.3046, 132.0], [55.817402, 180.0], [57.2267, 165.0], [59.012501, 756.0], [65.860802, 160.0], [71.012497, 486.0], [73.040604, 146.0], [78.957703, 273.0], [89.023003, 469.0], [101.023003, 438.0], [113.023102, 356.0], [128.014496, 159.0], [132.400803, 150.0], [159.438507, 154.0], [193.782806, 170.0], [200.159103, 158.0], [200.460007, 152.0], [217.048492, 159.0], [355.084991, 233.0], [357.098602, 347.0], [369.100098, 570.0], [385.127197, 199.0], [401.125397, 296.0], [415.143188, 350.0], [417.573914, 180.0], [527.146484, 218.0], [565.190979, 395.0], [577.195129, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 448.1186 Da; putative annotation: N/A; putative formula: C27H12N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337113", "EXTRACTSCAN": "15574", "SCANS": "15574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-6902010000-23f3e9eae6ad3c8033af"}, "peaks": [[57.169399, 38.0], [59.013901, 363.0], [67.018997, 58.0], [68.995796, 999.0], [71.013802, 139.0], [73.029602, 247.0], [78.959198, 166.0], [79.018898, 51.0], [83.013802, 147.0], [85.066002, 579.0], [93.449402, 39.0], [95.013603, 66.0], [96.969597, 111.0], [97.029297, 42.0], [101.024399, 57.0], [107.013702, 269.0], [111.346497, 43.0], [112.985497, 237.0], [113.024696, 60.0], [113.060898, 100.0], [115.040001, 60.0], [123.008904, 506.0], [124.016899, 260.0], [125.024498, 676.0], [137.024506, 51.0], [139.0401, 78.0], [141.019897, 55.0], [151.003693, 338.0], [167.346695, 45.0], [169.014496, 973.0], [183.029999, 198.0], [211.024994, 229.0], [256.5867, 48.0], [291.279602, 46.0], [313.05661, 150.0], [313.15271, 44.0], [313.704895, 50.0], [331.069885, 96.0], [345.083191, 260.0], [373.077698, 725.0], [484.995789, 51.0], [485.126099, 64.0], [503.140015, 559.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 328.1314 Da; putative annotation: N/A; putative formula: C11H26N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D8:scan:939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337114", "EXTRACTSCAN": "15575", "SCANS": "15575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9206100000-7950121d3392440bd286"}, "peaks": [[51.219898, 72.0], [53.5406, 67.0], [55.1208, 76.0], [59.013199, 583.0], [63.523602, 78.0], [66.052399, 76.0], [70.888802, 77.0], [71.013298, 301.0], [74.829002, 78.0], [85.029297, 133.0], [89.0242, 349.0], [93.906898, 88.0], [94.425903, 85.0], [95.357002, 84.0], [97.253601, 75.0], [101.024696, 121.0], [116.394096, 109.0], [119.035004, 94.0], [135.044998, 165.0], [187.097702, 122.0], [312.786591, 91.0], [327.124786, 302.0], [341.139008, 100.0], [344.125885, 145.0], [359.150391, 999.0], [491.192993, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 101.8523 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.908000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B2:scan:351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337115", "EXTRACTSCAN": "15576", "SCANS": "15576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-8920000000-3b1e31ad15ea932771d2"}, "peaks": [[53.039799, 50.0], [53.311501, 56.0], [59.012402, 560.0], [59.7472, 58.0], [61.986801, 69.0], [71.012299, 452.0], [71.816704, 50.0], [73.027802, 60.0], [89.023003, 521.0], [96.958603, 999.0], [98.9739, 52.0], [101.022903, 507.0], [102.9561, 50.0], [112.9841, 893.0], [113.0233, 122.0], [118.4814, 57.0], [119.033401, 72.0], [128.957993, 82.0], [131.0354, 81.0], [131.044998, 542.0], [145.060898, 238.0], [161.044495, 616.0], [221.066895, 739.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D12:scan:57", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337116", "EXTRACTSCAN": "15577", "SCANS": "15577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-8910000000-e6c13281669af68d1bbb"}, "peaks": [[53.6819, 92.0], [53.708698, 84.0], [59.013302, 684.0], [60.8181, 105.0], [61.8395, 82.0], [62.832199, 91.0], [69.583801, 90.0], [71.013496, 414.0], [72.992599, 749.0], [73.029198, 262.0], [75.008499, 387.0], [75.452797, 91.0], [78.829903, 118.0], [78.958801, 129.0], [80.965103, 137.0], [85.029503, 299.0], [87.008598, 433.0], [87.498497, 105.0], [89.024498, 685.0], [94.926498, 119.0], [97.029404, 116.0], [99.008904, 161.0], [101.024597, 458.0], [103.0037, 199.0], [105.019501, 331.0], [110.9217, 154.0], [111.0093, 295.0], [113.025002, 241.0], [119.035202, 196.0], [119.049797, 102.0], [127.004204, 287.0], [129.020294, 172.0], [131.035202, 194.0], [133.014801, 273.0], [135.029907, 511.0], [149.009293, 999.0], [149.125702, 112.0], [152.987503, 145.0], [163.025894, 157.0], [163.040497, 155.0], [164.9328, 138.0], [170.890305, 626.0], [179.056396, 127.0], [189.005295, 223.0], [207.0336, 194.0], [231.786102, 126.0], [251.042404, 417.0], [251.078796, 408.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 426.1894 Da; putative annotation: N/A; putative formula: C21H30O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H4:scan:907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337117", "EXTRACTSCAN": "15578", "SCANS": "15578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-11d449b24ba926cbbc02"}, "peaks": [[59.0131, 100.0], [71.013199, 84.0], [72.345001, 10.0], [73.0289, 20.0], [83.013199, 12.0], [85.0289, 26.0], [85.267403, 14.0], [89.024002, 61.0], [101.0242, 76.0], [107.013802, 15.0], [109.029404, 22.0], [113.024498, 46.0], [118.924301, 12.0], [119.034897, 24.0], [121.029404, 116.0], [123.008698, 27.0], [124.0168, 22.0], [125.024803, 13.0], [127.003502, 19.0], [132.658096, 12.0], [137.024002, 64.0], [138.031799, 56.0], [139.040298, 30.0], [153.055695, 287.0], [168.006607, 24.0], [181.014404, 53.0], [181.050201, 18.0], [182.022903, 75.0], [183.029907, 153.0], [196.037094, 17.0], [197.045502, 999.0], [211.0625, 23.0], [219.065903, 12.0], [225.040497, 74.0], [239.056305, 134.0], [285.063202, 20.0], [385.166504, 12.0], [431.31839, 15.0], [443.193298, 73.0], [532.204407, 15.0], [579.244202, 81.0], [591.124084, 15.0], [591.2052, 67.0], [623.233276, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aigialomycin D (delta mass: 334.1612 Da; putative annotation: N/A; putative formula: C12H18N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G8_RG8_01_8506:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337118", "EXTRACTSCAN": "15579", "SCANS": "15579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009000000-cc5bb06a3abd0e06503d"}, "peaks": [[145.065002, 26.0], [163.077606, 10.0], [188.052994, 11.0], [189.056, 37.0], [217.050995, 30.0], [289.141907, 16.0], [315.124115, 20.0], [333.135193, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 360.2328 Da; putative annotation: N/A; putative formula: C21H33N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:5272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337119", "EXTRACTSCAN": "15580", "SCANS": "15580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-03202bcae5d020f83ab5"}, "peaks": [[51.393902, 10.0], [81.132401, 10.0], [103.2006, 11.0], [179.108902, 10.0], [245.154907, 18.0], [253.218094, 19.0], [255.234604, 12.0], [286.873199, 11.0], [313.218811, 271.0], [339.195709, 13.0], [357.208313, 999.0], [550.867615, 10.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 98.0368 Da; putative annotation: N/A; putative formula: C5H6O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:rice_01mgmL_neg:scan:981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337120", "EXTRACTSCAN": "15581", "SCANS": "15581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-cbde186a9386c1ea9ce0"}, "peaks": [[52.021599, 17.0], [70.992302, 15.0], [72.792099, 22.0], [106.042099, 24.0], [107.049202, 429.0], [107.056999, 34.0], [121.028198, 36.0], [131.773605, 18.0], [151.0392, 999.0], [160.515305, 19.0], [161.531204, 17.0], [176.964905, 27.0], [178.979095, 18.0], [199.097504, 26.0], [221.093094, 66.0], [222.970901, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 324.0746 Da; putative annotation: N/A; putative formula: C17H12N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53RZM_BESC-56-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run561:scan:5589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337121", "EXTRACTSCAN": "15582", "SCANS": "15582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-8531090000-a27c52faea5a64fb357e"}, "peaks": [[59.0131, 96.0], [71.013397, 118.0], [78.958603, 400.0], [85.029297, 13.0], [87.008499, 46.0], [89.024101, 202.0], [96.969398, 50.0], [101.024399, 135.0], [113.024399, 76.0], [119.034798, 55.0], [131.034607, 13.0], [143.034698, 27.0], [149.045395, 10.0], [161.045898, 49.0], [179.056, 259.0], [221.066605, 107.0], [240.027298, 18.0], [281.088806, 13.0], [282.038208, 276.0], [300.048615, 75.0], [323.097809, 25.0], [341.109314, 29.0], [503.119904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid - 40.0 eV (delta mass: 36.0139 Da; putative annotation: N/A; putative formula: C2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337122", "EXTRACTSCAN": "15583", "SCANS": "15583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-3554b3539bc706a96a3d"}, "peaks": [[71.014198, 134.0], [73.029701, 68.0], [76.5158, 50.0], [86.061699, 72.0], [87.009598, 205.0], [94.496597, 65.0], [96.870903, 58.0], [99.009804, 315.0], [99.0466, 76.0], [101.025497, 238.0], [105.7239, 58.0], [109.030701, 281.0], [113.025597, 76.0], [127.041, 99.0], [145.050705, 64.0], [151.039902, 73.0], [151.059906, 105.0], [153.018799, 367.0], [170.725296, 58.0], [171.028503, 73.0], [171.801605, 66.0], [189.005005, 55.0], [189.033997, 999.0], [189.053894, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2(1H)-Quinolinone, 3,4-dihydro-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)- (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:PB_2023_07_04_NEG:scan:2236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337123", "EXTRACTSCAN": "15584", "SCANS": "15584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0092000000-f4d431d3a3ef491aebdd"}, "peaks": [[61.758202, 14.0], [64.469902, 12.0], [109.677002, 12.0], [163.980804, 14.0], [220.681595, 29.0], [220.706696, 33.0], [254.117905, 71.0], [255.090195, 30.0], [257.071014, 15.0], [264.167389, 20.0], [270.114014, 41.0], [279.857391, 48.0], [282.179291, 41.0], [283.085114, 108.0], [298.10849, 999.0], [326.103699, 288.0], [326.149994, 16.0], [326.167786, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 230.0946 Da; putative annotation: N/A; putative formula: C9H14N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337124", "EXTRACTSCAN": "15585", "SCANS": "15585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y2-9230000000-1d51bed73f7bd2b16b7e"}, "peaks": [[55.108898, 138.0], [58.625301, 162.0], [59.0126, 886.0], [66.948997, 135.0], [67.9804, 161.0], [71.012398, 555.0], [72.991798, 506.0], [75.792, 129.0], [78.249702, 157.0], [85.028099, 971.0], [86.487701, 143.0], [87.0075, 295.0], [89.022903, 183.0], [93.625801, 147.0], [95.012398, 150.0], [99.007301, 345.0], [113.023003, 881.0], [120.926102, 139.0], [136.924698, 149.0], [147.494797, 142.0], [188.107895, 154.0], [193.035294, 200.0], [232.073196, 363.0], [247.059906, 326.0], [247.097702, 999.0], [271.365692, 195.0], [328.860199, 151.0], [337.709198, 186.0], [423.1297, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 602.5288 Da; putative annotation: N/A; putative formula: C40H66N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.551000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337125", "EXTRACTSCAN": "15586", "SCANS": "15586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9180000000-0021fbcb896eabf3b3d4"}, "peaks": [[78.959099, 999.0], [80.963303, 17.0], [96.969597, 193.0], [152.995895, 236.0], [223.001495, 78.0], [241.011993, 287.0], [242.015396, 21.0], [243.016296, 17.0], [259.0224, 20.0], [279.233093, 31.0], [280.236389, 31.0], [281.24881, 302.0], [282.252197, 48.0], [283.264587, 295.0], [284.2677, 25.0], [285.271301, 13.0], [297.037994, 26.0], [419.257202, 27.0], [581.306824, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 342.0969 Da; putative annotation: N/A; putative formula: C17H26O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337126", "EXTRACTSCAN": "15587", "SCANS": "15587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-fa757985af1601c4632d"}, "peaks": [[96.0457, 212.0], [142.046997, 194.0], [144.067307, 195.0], [170.044998, 141.0], [187.075806, 222.0], [188.056, 999.0], [188.099304, 817.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 292.1157 Da; putative annotation: N/A; putative formula: C12H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-3-E066_IR002__275:scan:3156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337127", "EXTRACTSCAN": "15588", "SCANS": "15588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9312000000-95fcab4291ff8e9bf1f0"}, "peaks": [[54.6591, 69.0], [59.012199, 613.0], [59.0149, 66.0], [71.012199, 999.0], [73.027802, 304.0], [85.027802, 368.0], [87.007103, 168.0], [89.022697, 136.0], [96.8237, 66.0], [101.022903, 451.0], [113.022797, 178.0], [125.023399, 150.0], [161.044098, 410.0], [235.081696, 460.0], [319.829712, 94.0], [351.10849, 85.0], [367.12439, 689.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 180.0411 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337128", "EXTRACTSCAN": "15589", "SCANS": "15589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9641000000-4cae173e6aad95f2a079"}, "peaks": [[50.334202, 80.0], [50.977299, 71.0], [51.415501, 66.0], [51.986698, 70.0], [56.730999, 63.0], [57.413898, 63.0], [57.4193, 60.0], [59.012299, 185.0], [60.871601, 74.0], [61.986801, 294.0], [71.012299, 280.0], [77.651802, 65.0], [85.028198, 237.0], [87.512199, 78.0], [89.022903, 290.0], [89.417099, 77.0], [90.988297, 70.0], [91.795502, 118.0], [91.801697, 297.0], [92.206497, 73.0], [101.022903, 231.0], [102.061996, 73.0], [113.022903, 289.0], [119.034103, 88.0], [135.044098, 213.0], [137.022995, 217.0], [151.0289, 77.0], [151.038696, 460.0], [179.033798, 153.0], [197.0448, 228.0], [246.698395, 98.0], [253.071304, 999.0], [255.067505, 77.0], [295.082703, 202.0], [313.091492, 497.0], [475.14389, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 354.1164 Da; putative annotation: N/A; putative formula: C13H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12850_NEG:scan:636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337129", "EXTRACTSCAN": "15590", "SCANS": "15590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jb9-1933000000-39ee114268ba136d8f20"}, "peaks": [[75.031197, 33.0], [85.029198, 142.0], [89.0242, 347.0], [101.024498, 783.0], [103.040199, 226.0], [113.024498, 452.0], [119.035103, 189.0], [127.040497, 58.0], [131.035202, 34.0], [143.035004, 156.0], [145.050507, 80.0], [161.046097, 174.0], [163.061203, 999.0], [170.022705, 64.0], [179.056107, 408.0], [200.262497, 36.0], [205.071503, 306.0], [221.066605, 808.0], [263.078705, 133.0], [265.092987, 79.0], [307.104706, 48.0], [325.114899, 184.0], [358.756104, 41.0], [367.124512, 935.0], [393.937805, 39.0], [517.146912, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 18.0703 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC03_Hilic_neg:scan:5038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337130", "EXTRACTSCAN": "15591", "SCANS": "15591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdi-2900000000-a519b4136d92a79131d4"}, "peaks": [[65.996902, 28.0], [68.013298, 56.0], [71.014397, 100.0], [71.049896, 428.0], [77.011299, 30.0], [83.050201, 417.0], [97.027496, 250.0], [115.037201, 854.0], [122.942001, 75.0], [125.062302, 511.0], [125.0998, 284.0], [132.050903, 117.0], [133.029694, 78.0], [145.054001, 204.0], [146.0755, 41.0], [148.967804, 124.0], [150.970398, 999.0], [151.043793, 333.0], [160.052307, 171.0], [166.974304, 241.0], [166.982605, 109.0], [168.976501, 374.0], [169.048401, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 384.1778 Da; putative annotation: 6-(3-(.beta.-D-Glucopyranosyloxy)butyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid; putative formula: C19H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337131", "EXTRACTSCAN": "15592", "SCANS": "15592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9510000000-366476e2f6f3c5437532"}, "peaks": [[51.347198, 93.0], [57.0345, 125.0], [59.013901, 999.0], [68.739197, 117.0], [68.995697, 593.0], [71.013901, 846.0], [73.029701, 139.0], [78.959099, 492.0], [85.029404, 493.0], [89.024399, 465.0], [91.462196, 168.0], [96.969704, 443.0], [101.0243, 244.0], [112.985703, 394.0], [113.024696, 860.0], [131.0354, 191.0], [152.085297, 214.0], [153.092194, 576.0], [157.889099, 142.0], [161.045502, 302.0], [183.152496, 151.0], [205.124298, 310.0], [223.133499, 156.0], [240.200806, 158.0], [385.185089, 168.0], [456.234589, 184.0], [462.482605, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 486.1594 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337132", "EXTRACTSCAN": "15593", "SCANS": "15593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9410000000-dac4fa8620321aa2e3bc"}, "peaks": [[56.904499, 183.0], [59.012901, 218.0], [64.761597, 170.0], [71.012703, 205.0], [84.137802, 178.0], [86.243698, 178.0], [87.490601, 168.0], [88.986702, 229.0], [89.0233, 999.0], [90.628304, 170.0], [91.672302, 199.0], [101.023499, 197.0], [118.677002, 211.0], [131.033997, 549.0], [157.141296, 166.0], [185.590103, 220.0], [186.177902, 178.0], [220.925995, 299.0], [244.474503, 208.0], [306.196411, 193.0], [631.127014, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 376.2099 Da; putative annotation: N/A; putative formula: C18H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337133", "EXTRACTSCAN": "15594", "SCANS": "15594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-5956000000-9d0e1ec8034c239f7d7f"}, "peaks": [[50.894699, 28.0], [53.381901, 28.0], [59.012501, 319.0], [67.591698, 109.0], [67.595596, 95.0], [68.6175, 26.0], [71.012497, 245.0], [83.343803, 27.0], [85.028099, 48.0], [87.007202, 53.0], [89.023003, 518.0], [96.998901, 37.0], [101.023201, 93.0], [105.249702, 28.0], [113.022797, 179.0], [125.0233, 360.0], [125.032501, 43.0], [131.033997, 147.0], [143.033707, 435.0], [149.044495, 379.0], [161.0448, 288.0], [164.865402, 28.0], [179.055206, 224.0], [179.760895, 27.0], [197.1539, 190.0], [203.055603, 35.0], [215.164703, 398.0], [245.064697, 56.0], [293.088013, 885.0], [311.098297, 761.0], [353.1091, 999.0], [359.207397, 82.0], [491.251801, 49.0], [496.709595, 33.0], [509.259308, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347790-02!2-[[5-[[2,12-dihydroxy-4,4,10,13,14-pentamethyl-17-(1,5,6-trihydroxy-6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoyl]amino]acetic acid (delta mass: 508.3641 Da; putative annotation: N/A; putative formula: C25H53N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1216.800000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_BA8_01_3071:scan:346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337134", "EXTRACTSCAN": "15595", "SCANS": "15595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0930000600-a621a1a13e794a21ab95"}, "peaks": [[74.023804, 66.0], [100.000198, 13.0], [116.035301, 117.0], [117.022697, 14.0], [138.055893, 548.0], [139.058304, 12.0], [140.032593, 11.0], [156.067001, 20.0], [158.0448, 364.0], [182.013901, 26.0], [182.045105, 761.0], [183.043304, 53.0], [200.055206, 637.0], [201.0578, 54.0], [455.319702, 10.0], [520.742493, 13.0], [708.434204, 999.0], [709.434509, 296.0], [710.437683, 27.0], [713.043091, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 210.0721 Da; putative annotation: N/A; putative formula: C4H6N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_23_HILICneg:scan:1076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337135", "EXTRACTSCAN": "15596", "SCANS": "15596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001s-5972000000-368aee3d57945b4db69e"}, "peaks": [[43.682701, 23.0], [43.6894, 64.0], [45.650398, 18.0], [79.957603, 31.0], [80.965302, 21.0], [83.014, 41.0], [93.034798, 222.0], [96.960197, 716.0], [99.082298, 24.0], [123.045502, 17.0], [125.061897, 40.0], [129.092697, 34.0], [139.039902, 74.0], [152.011902, 35.0], [165.019394, 38.0], [166.026993, 153.0], [178.028107, 29.0], [179.035706, 22.0], [179.071594, 18.0], [181.050995, 999.0], [183.139099, 80.0], [189.055695, 18.0], [193.050705, 246.0], [195.066895, 28.0], [195.140106, 20.0], [196.073898, 31.0], [201.114594, 19.0], [207.030396, 55.0], [208.072495, 18.0], [209.080093, 24.0], [245.081604, 20.0], [247.1353, 27.0], [250.084, 144.0], [251.129196, 25.0], [254.059494, 18.0], [263.128998, 46.0], [265.145813, 44.0], [269.080597, 17.0], [279.122101, 26.0], [287.092804, 884.0], [293.134399, 28.0], [294.138611, 46.0], [295.229309, 24.0], [299.095795, 20.0], [308.126892, 132.0], [309.069397, 33.0], [313.239014, 171.0], [325.186615, 25.0], [374.282104, 40.0], [375.287109, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 130.0283 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337136", "EXTRACTSCAN": "15597", "SCANS": "15597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06xx-9634000000-6b42ba8b4f84d14a6890"}, "peaks": [[57.0336, 163.0], [59.012798, 999.0], [69.033501, 161.0], [71.012802, 560.0], [72.992104, 402.0], [73.028503, 422.0], [73.330002, 146.0], [73.385101, 139.0], [78.958, 221.0], [79.956398, 224.0], [80.964203, 284.0], [83.012901, 197.0], [85.028397, 549.0], [86.023804, 162.0], [87.007896, 267.0], [89.0233, 209.0], [96.959099, 415.0], [99.007896, 272.0], [100.039497, 186.0], [101.023399, 553.0], [102.026901, 150.0], [111.007797, 260.0], [113.023399, 338.0], [123.175301, 143.0], [127.039299, 202.0], [129.018402, 502.0], [137.096497, 155.0], [147.080795, 175.0], [150.055405, 204.0], [151.076004, 158.0], [161.0448, 212.0], [165.091599, 197.0], [166.122894, 269.0], [191.071198, 178.0], [191.106705, 141.0], [192.066696, 154.0], [192.102203, 144.0], [210.951706, 327.0], [235.097595, 149.0], [253.109406, 226.0], [263.077911, 814.0], [297.022888, 164.0], [297.098114, 341.0], [339.129211, 181.0], [340.069305, 383.0], [340.104706, 426.0], [340.134003, 173.0], [341.051514, 201.0], [341.08609, 907.0], [341.125214, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 623.9442 Da; putative annotation: N/A; putative formula: C28H20N2O-1S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SFG-GM_n:scan:4542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337137", "EXTRACTSCAN": "15598", "SCANS": "15598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7960000000-86eb0ad1d167b44cb1e1"}, "peaks": [[78.958298, 14.0], [83.0131, 127.0], [85.028603, 29.0], [87.007896, 966.0], [87.0131, 17.0], [88.011299, 20.0], [89.023598, 140.0], [94.029099, 16.0], [96.044601, 20.0], [97.028603, 39.0], [98.060097, 41.0], [100.039497, 62.0], [101.023598, 143.0], [108.044502, 25.0], [109.028603, 42.0], [112.039398, 54.0], [113.023598, 140.0], [114.055099, 17.0], [115.003197, 22.0], [119.034302, 75.0], [125.023903, 23.0], [126.055199, 133.0], [131.034103, 19.0], [136.039795, 22.0], [138.054901, 71.0], [139.039703, 21.0], [140.070999, 18.0], [142.050003, 140.0], [143.034302, 43.0], [150.054993, 38.0], [154.0504, 231.0], [161.0448, 36.0], [166.050705, 15.0], [168.066299, 70.0], [170.045303, 122.0], [179.055298, 35.0], [180.066101, 26.0], [184.061005, 18.0], [194.045105, 15.0], [202.071198, 26.0], [215.763596, 26.0], [221.065704, 16.0], [290.087891, 999.0], [290.142792, 16.0], [291.091614, 93.0], [308.296509, 22.0], [364.122009, 21.0], [493.174194, 17.0], [581.180603, 45.0], [592.566284, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3-Ethenyl-2-(.beta.-D-glucopyranosyloxy)-5-(methoxycarbonyl)-3,4-dihydro-2H-pyran-4-yl)acetic acid (delta mass: 566.1852 Da; putative annotation: N/A; putative formula: C26H35N2O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337138", "EXTRACTSCAN": "15599", "SCANS": "15599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6920700002-1a40dd6a48bfe5c0c757"}, "peaks": [[68.997803, 18.0], [69.034103, 56.0], [71.013397, 206.0], [72.992599, 23.0], [85.029198, 21.0], [87.008499, 18.0], [89.0242, 403.0], [95.013802, 13.0], [95.050102, 11.0], [99.008698, 16.0], [101.024399, 236.0], [113.024399, 130.0], [119.034897, 195.0], [121.029404, 55.0], [127.040001, 16.0], [131.035004, 25.0], [143.035004, 46.0], [147.044998, 11.0], [149.045303, 20.0], [153.055695, 11.0], [161.045593, 61.0], [179.056198, 296.0], [179.070206, 14.0], [191.034897, 12.0], [197.082199, 20.0], [223.061203, 284.0], [333.082214, 11.0], [359.135101, 18.0], [371.098694, 13.0], [403.124603, 999.0], [565.176819, 27.0], [969.309814, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 183.0559 Da; putative annotation: N/A; putative formula: C7H10N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:1370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337139", "EXTRACTSCAN": "15600", "SCANS": "15600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7k-0902000000-5c610e7feec2002b29ab"}, "peaks": [[78.012901, 32.0], [79.960197, 29.0], [80.9674, 11.0], [96.960098, 44.0], [106.009499, 25.0], [121.029099, 288.0], [121.041702, 27.0], [123.006897, 54.0], [124.006401, 85.0], [138.032196, 114.0], [153.054993, 479.0], [166.998901, 31.0], [168.034195, 284.0], [182.023407, 131.0], [197.012405, 62.0], [197.044403, 999.0], [222.034607, 12.0], [233.098007, 62.0], [250.051605, 38.0], [251.114502, 147.0], [380.088013, 32.0], [380.118011, 16.0], [380.134491, 63.0], [380.174805, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 68.0623 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:7543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337140", "EXTRACTSCAN": "15601", "SCANS": "15601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-7970000000-2f27bbc8529d3c94b44a"}, "peaks": [[59.012901, 325.0], [71.012901, 307.0], [73.028801, 198.0], [73.490402, 99.0], [85.028603, 227.0], [87.007599, 117.0], [89.023102, 181.0], [101.023598, 393.0], [129.917404, 123.0], [134.690002, 91.0], [145.049698, 117.0], [163.060394, 999.0], [173.945908, 114.0], [221.361206, 163.0], [248.974197, 362.0], [249.0401, 335.0], [249.072006, 294.0], [249.130203, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 424.1213 Da; putative annotation: N/A; putative formula: C29H16N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337141", "EXTRACTSCAN": "15602", "SCANS": "15602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0915000000-6feb5e3053c7a59ed2ab"}, "peaks": [[73.027802, 20.0], [85.029099, 13.0], [89.022202, 26.0], [97.028603, 20.0], [101.021103, 79.0], [102.022202, 13.0], [113.019501, 13.0], [143.029495, 83.0], [144.036407, 13.0], [161.045303, 999.0], [162.045593, 198.0], [179.053894, 168.0], [180.052002, 46.0], [201.034195, 13.0], [225.038696, 20.0], [243.048203, 55.0], [263.078003, 62.0], [264.082001, 50.0], [281.089996, 38.0], [282.096985, 20.0], [285.057587, 13.0], [303.067688, 98.0], [323.105499, 13.0], [341.108612, 560.0], [342.108612, 270.0], [345.0784, 26.0], [363.080597, 87.0], [401.127899, 20.0], [402.1362, 26.0], [405.106506, 20.0], [423.1026, 49.0], [465.126099, 50.0], [483.134186, 13.0], [507.140015, 13.0], [525.150085, 33.0], [543.160095, 20.0], [585.172485, 98.0], [624.208496, 20.0], [627.175476, 33.0], [645.196472, 57.0], [683.256287, 13.0], [684.233887, 50.0], [705.195374, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 380.2562 Da; putative annotation: N/A; putative formula: C22H36O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:11636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337142", "EXTRACTSCAN": "15603", "SCANS": "15603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9802000000-22026aad00e2b8bc0396"}, "peaks": [[59.013302, 503.0], [59.617901, 179.0], [60.499802, 177.0], [64.5075, 171.0], [71.013298, 287.0], [72.087097, 183.0], [72.680199, 197.0], [74.244499, 203.0], [79.564003, 246.0], [83.740997, 298.0], [84.693398, 180.0], [88.300598, 197.0], [89.0242, 999.0], [89.289398, 191.0], [99.0354, 201.0], [101.024101, 426.0], [105.929901, 215.0], [112.152496, 234.0], [112.985603, 780.0], [113.024597, 303.0], [113.512398, 200.0], [119.035103, 228.0], [129.569107, 204.0], [131.0354, 245.0], [149.0457, 333.0], [174.956299, 446.0], [190.928497, 373.0], [295.913086, 212.0], [309.3862, 234.0], [317.84259, 252.0], [353.065613, 221.0], [369.196014, 269.0], [382.688995, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:2006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337143", "EXTRACTSCAN": "15604", "SCANS": "15604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-bea4702d4170be171038"}, "peaks": [[66.033699, 10.0], [78.033401, 36.0], [81.020699, 17.0], [92.0131, 13.0], [94.028397, 25.0], [96.044197, 168.0], [106.028603, 84.0], [107.036598, 15.0], [108.044502, 15.0], [109.0159, 13.0], [110.023499, 278.0], [120.044502, 14.0], [121.064598, 12.0], [122.023399, 31.0], [122.059998, 63.0], [124.039101, 57.0], [136.002502, 24.0], [148.039307, 12.0], [148.076004, 16.0], [149.070999, 19.0], [150.018707, 999.0], [151.050293, 15.0], [164.070999, 18.0], [165.054703, 20.0], [166.050095, 74.0], [166.086594, 22.0], [167.070694, 12.0], [192.029495, 36.0], [209.822296, 12.0], [210.0401, 209.0], [210.0746, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 362.1211 Da; putative annotation: N/A; putative formula: C15H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337144", "EXTRACTSCAN": "15605", "SCANS": "15605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9503000000-d035dd651619bf251f40"}, "peaks": [[54.486599, 101.0], [59.013901, 999.0], [69.0345, 122.0], [71.013901, 361.0], [73.029503, 253.0], [80.542999, 110.0], [85.029503, 207.0], [87.008499, 103.0], [91.459702, 470.0], [91.516403, 115.0], [101.024803, 208.0], [103.314003, 107.0], [103.657402, 121.0], [109.029503, 164.0], [113.0252, 148.0], [125.024597, 250.0], [134.807007, 131.0], [161.046097, 175.0], [163.0616, 376.0], [229.202393, 132.0], [300.999207, 200.0], [307.104187, 382.0], [325.114014, 450.0], [389.580994, 145.0], [468.366486, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_16LM_BESC-234-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run187:scan:2817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337145", "EXTRACTSCAN": "15606", "SCANS": "15606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0369000000-308b5c377a829cfbfd58"}, "peaks": [[93.0345, 36.0], [124.016701, 23.0], [152.011597, 64.0], [165.019394, 10.0], [165.055695, 11.0], [166.027206, 90.0], [178.998703, 18.0], [180.0065, 29.0], [181.050598, 94.0], [189.055603, 12.0], [190.998505, 10.0], [193.014404, 25.0], [194.022095, 44.0], [202.078796, 75.0], [202.095901, 18.0], [202.100601, 11.0], [209.045593, 577.0], [221.045593, 52.0], [297.076904, 14.0], [315.087402, 999.0], [315.107086, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385695-01_C21H28O13_alpha-D-Glucopyranoside, beta-L-fructofuranosyl 6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- (delta mass: 488.1568 Da; putative annotation: N/A; putative formula: C21H33N2O5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_RA6_01_8355:scan:298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337146", "EXTRACTSCAN": "15607", "SCANS": "15607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0910800000-6f144696d9903808766d"}, "peaks": [[117.035103, 33.0], [119.050697, 83.0], [145.0298, 682.0], [146.035706, 20.0], [161.059097, 30.0], [163.039993, 364.0], [164.042694, 12.0], [177.057007, 11.0], [205.052505, 75.0], [235.061996, 40.0], [265.072296, 107.0], [307.084412, 76.0], [325.098114, 20.0], [487.14801, 999.0], [488.148895, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309076 FA 18:4+2O (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:11888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337147", "EXTRACTSCAN": "15608", "SCANS": "15608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-4961000000-432e53cc597059cab494"}, "peaks": [[55.018002, 49.0], [57.033798, 50.0], [58.5919, 46.0], [61.497898, 54.0], [64.937897, 41.0], [65.038902, 236.0], [65.527901, 53.0], [71.0495, 306.0], [81.912201, 45.0], [85.0653, 48.0], [87.044701, 115.0], [88.281403, 46.0], [97.065498, 746.0], [102.3582, 43.0], [106.235603, 45.0], [119.086403, 72.0], [121.065697, 930.0], [122.069099, 91.0], [124.561996, 63.0], [125.096901, 427.0], [132.640594, 50.0], [135.081497, 81.0], [136.084702, 66.0], [141.128403, 45.0], [142.177704, 47.0], [148.956894, 49.0], [169.964401, 50.0], [171.102203, 60.0], [171.875107, 47.0], [178.191803, 45.0], [185.118103, 999.0], [186.121597, 104.0], [191.056, 270.0], [193.232498, 75.0], [209.118393, 345.0], [209.154907, 124.0], [210.121704, 54.0], [211.134003, 475.0], [212.137299, 111.0], [235.133896, 921.0], [236.138, 167.0], [250.152893, 86.0], [287.16449, 51.0], [289.180908, 135.0], [299.49881, 54.0], [307.191193, 325.0], [309.170898, 164.0], [328.514404, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384803-01!2,4-dihydroxy-3-[(E)-4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde (delta mass: 388.2153 Da; putative annotation: N/A; putative formula: C25H28N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_BA11_01_3074:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337148", "EXTRACTSCAN": "15609", "SCANS": "15609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0029000000-c1b0b9836a2765cc3965"}, "peaks": [[177.092499, 17.0], [203.066101, 14.0], [205.087006, 289.0], [369.210999, 15.0], [387.216888, 999.0], [388.22049, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Violaceic acid (delta mass: 776.1612 Da; putative annotation: N/A; putative formula: C40H32N4O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1063.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_BA7_01_3323:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337149", "EXTRACTSCAN": "15610", "SCANS": "15610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0791000000-d5730159bf0a334b1d49"}, "peaks": [[78.425102, 68.0], [81.163597, 20.0], [119.012802, 97.0], [137.022797, 999.0], [140.879807, 39.0], [175.047806, 72.0], [177.025803, 95.0], [187.043304, 109.0], [211.044907, 134.0], [215.064804, 59.0], [227.042404, 121.0], [244.067902, 28.0], [255.040207, 293.0], [256.030701, 41.0], [287.056305, 884.0], [288.060913, 90.0], [295.231415, 68.0], [305.179504, 121.0], [315.285889, 59.0], [329.06601, 78.0], [335.062012, 61.0], [571.150879, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 73.9888 Da; putative annotation: N/A; putative formula: C4H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:1770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337150", "EXTRACTSCAN": "15611", "SCANS": "15611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-0920000000-bd409400c66a7b580c9b"}, "peaks": [[118.939102, 375.0], [121.027702, 883.0], [122.036697, 507.0], [125.024803, 641.0], [137.066193, 537.0], [148.052094, 279.0], [149.060196, 700.0], [210.961304, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 158.0746 Da; putative annotation: N/A; putative formula: C4H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337151", "EXTRACTSCAN": "15612", "SCANS": "15612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-9610100000-25153b7dd547023d08a6"}, "peaks": [[57.033501, 446.0], [57.278999, 187.0], [59.013, 563.0], [71.012703, 381.0], [72.992203, 387.0], [73.028603, 999.0], [75.007797, 398.0], [83.012901, 208.0], [85.028297, 298.0], [87.007896, 336.0], [87.044098, 323.0], [89.023697, 242.0], [95.013397, 199.0], [95.049301, 237.0], [97.028503, 439.0], [99.007797, 391.0], [99.044403, 287.0], [101.023697, 245.0], [101.701401, 198.0], [109.028397, 271.0], [111.044098, 310.0], [113.023499, 316.0], [115.039101, 189.0], [123.044403, 444.0], [125.023598, 356.0], [139.039307, 276.0], [149.059692, 269.0], [167.071106, 251.0], [175.075806, 220.0], [177.054306, 281.0], [181.086807, 226.0], [193.086899, 185.0], [195.066605, 226.0], [200.257401, 190.0], [221.081207, 261.0], [225.765396, 405.0], [269.118408, 222.0], [301.108398, 221.0], [408.701904, 238.0], [467.201111, 203.0], [499.190613, 611.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 196.1643 Da; putative annotation: N/A; putative formula: C13H24O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337152", "EXTRACTSCAN": "15613", "SCANS": "15613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014u-2912300000-4e7646c646f511cb810d"}, "peaks": [[53.383801, 22.0], [56.707699, 23.0], [59.012901, 65.0], [62.271198, 27.0], [71.013, 59.0], [83.013, 77.0], [85.028702, 26.0], [87.008003, 161.0], [89.023499, 109.0], [93.676102, 24.0], [95.332703, 24.0], [101.023598, 83.0], [107.799896, 23.0], [110.925797, 22.0], [113.023399, 179.0], [115.0756, 999.0], [118.884102, 24.0], [119.033997, 40.0], [123.1409, 26.0], [125.0233, 33.0], [126.867996, 24.0], [129.091202, 175.0], [143.033997, 59.0], [157.086304, 67.0], [161.044907, 76.0], [179.055893, 59.0], [213.678207, 29.0], [215.756104, 30.0], [215.769608, 79.0], [227.118896, 28.0], [231.655594, 24.0], [245.129501, 27.0], [303.498596, 75.0], [323.098999, 136.0], [326.187805, 43.0], [341.108612, 283.0], [353.321198, 25.0], [410.6633, 28.0], [439.181488, 261.0], [491.26651, 432.0], [537.341675, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 304.1883 Da; putative annotation: N/A; putative formula: C15H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:2448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337153", "EXTRACTSCAN": "15614", "SCANS": "15614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-6913300000-e1684bbd685641f47330"}, "peaks": [[55.0182, 48.0], [57.033798, 55.0], [59.013302, 254.0], [62.3811, 34.0], [64.982597, 38.0], [71.013397, 600.0], [73.0289, 125.0], [73.421303, 41.0], [73.427399, 43.0], [83.013496, 164.0], [85.029099, 201.0], [89.0242, 256.0], [97.029701, 45.0], [101.024399, 554.0], [109.029503, 694.0], [109.4263, 51.0], [111.008904, 72.0], [113.024597, 127.0], [131.035095, 151.0], [143.035294, 56.0], [149.045395, 74.0], [161.045593, 133.0], [165.001495, 79.0], [165.0186, 112.0], [179.034897, 65.0], [192.996094, 461.0], [195.066895, 77.0], [212.476501, 44.0], [215.074402, 46.0], [225.077805, 74.0], [233.066101, 64.0], [234.810394, 45.0], [280.436798, 43.0], [299.326508, 50.0], [321.191986, 808.0], [373.059601, 236.0], [417.139496, 127.0], [453.019409, 63.0], [453.234497, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-L-Glutamyl-L-alanine (delta mass: 63.9609 Da; putative annotation: N/A; putative formula: O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_3:scan:2255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337154", "EXTRACTSCAN": "15615", "SCANS": "15615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-2900000000-2d6a003c02cd2305cf25"}, "peaks": [[88.039597, 879.0], [127.053299, 241.0], [128.035507, 999.0], [137.071198, 125.0], [155.081802, 933.0], [181.062805, 288.0], [199.070099, 528.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 296.1984 Da; putative annotation: N/A; putative formula: C17H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337155", "EXTRACTSCAN": "15616", "SCANS": "15616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300200000-c1a595a30fc3a1d314f3"}, "peaks": [[55.018101, 12.0], [57.033798, 26.0], [59.0131, 999.0], [61.8204, 10.0], [71.013298, 199.0], [72.992599, 15.0], [73.028999, 31.0], [83.013496, 25.0], [85.028999, 112.0], [86.000504, 13.0], [87.0084, 24.0], [89.024101, 66.0], [93.034203, 15.0], [93.909103, 10.0], [95.013603, 22.0], [96.959702, 11.0], [97.029602, 11.0], [99.0084, 18.0], [101.0243, 125.0], [113.024399, 78.0], [117.033997, 12.0], [119.035004, 22.0], [119.049599, 16.0], [135.045105, 21.0], [143.034805, 20.0], [149.024796, 11.0], [159.029404, 31.0], [161.045593, 231.0], [179.057098, 15.0], [207.082993, 11.0], [253.180893, 38.0], [295.061493, 27.0], [389.126587, 19.0], [409.565491, 10.0], [415.233185, 320.0], [475.142487, 57.0], [475.234985, 17.0], [475.379089, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 270.1834 Da; putative annotation: N/A; putative formula: C15H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:2367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337156", "EXTRACTSCAN": "15617", "SCANS": "15617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7902100000-14f4485684192a4b294a"}, "peaks": [[50.141701, 34.0], [59.012501, 50.0], [59.325001, 37.0], [71.012299, 126.0], [83.012398, 172.0], [87.007401, 114.0], [87.043701, 758.0], [89.023003, 109.0], [95.0606, 39.0], [101.023201, 59.0], [113.023201, 272.0], [119.033401, 60.0], [120.2174, 43.0], [122.4123, 42.0], [143.033997, 133.0], [161.044907, 99.0], [171.138199, 999.0], [179.055298, 52.0], [229.6866, 43.0], [241.699905, 39.0], [323.097595, 264.0], [341.108093, 156.0], [406.867096, 50.0], [411.150604, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00639 PG 32:2 (delta mass: 513.2822 Da; putative annotation: N/A; putative formula: C40H35NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1230.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_B1_NEG:scan:5282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337157", "EXTRACTSCAN": "15618", "SCANS": "15618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000200-300a034fc2c9d2622cc4"}, "peaks": [[53.890701, 10.0], [78.959099, 26.0], [79.7192, 16.0], [94.668999, 11.0], [146.047699, 10.0], [152.995804, 79.0], [171.006607, 28.0], [210.053406, 28.0], [253.217407, 999.0], [254.222595, 21.0], [279.232788, 271.0], [281.248108, 15.0], [463.246002, 13.0], [481.25589, 17.0], [490.29541, 104.0], [592.688599, 10.0], [717.471008, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 30.0107 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_A10_723:scan:956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337158", "EXTRACTSCAN": "15619", "SCANS": "15619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3920000000-8f8ac80f938e0ff9646a"}, "peaks": [[58.7304, 63.0], [61.004101, 62.0], [63.475899, 69.0], [68.013496, 325.0], [72.227798, 75.0], [108.045601, 301.0], [150.056, 88.0], [152.035202, 999.0], [192.067001, 303.0], [202.166199, 83.0], [206.555801, 75.0], [210.077805, 120.0], [240.086395, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 243.0996 Da; putative annotation: N/A; putative formula: C13H13N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:3080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337159", "EXTRACTSCAN": "15620", "SCANS": "15620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0192800000-2ef1cb00ee63c0268620"}, "peaks": [[59.013901, 25.0], [61.988499, 18.0], [73.029602, 36.0], [78.918999, 21.0], [79.073402, 12.0], [98.865997, 13.0], [106.605202, 12.0], [108.475502, 14.0], [153.120407, 14.0], [153.150208, 16.0], [153.204803, 15.0], [153.225998, 12.0], [153.585007, 11.0], [179.107407, 15.0], [181.556107, 12.0], [185.820007, 13.0], [202.078796, 999.0], [203.082397, 148.0], [206.430298, 14.0], [281.004089, 29.0], [301.010895, 30.0], [313.182098, 17.0], [313.21759, 17.0], [321.018005, 22.0], [324.410889, 13.0], [325.180206, 28.0], [357.171387, 17.0], [357.206909, 31.0], [369.171814, 39.0], [369.206604, 15.0], [377.161591, 19.0], [380.977386, 26.0], [383.185913, 26.0], [383.2211, 18.0], [401.161407, 35.0], [401.197296, 93.0], [401.233704, 51.0], [409.190002, 26.0], [413.124695, 15.0], [413.159485, 25.0], [445.11319, 28.0], [445.151886, 96.0], [445.186707, 345.0], [445.223694, 343.0], [445.255798, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl (1S,4aS,7aS)-1-(.beta.-D-glucopyranosyloxy)-4'-((1S)-1-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)ethyl)-5'-oxo-4a,7a-dihydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate (delta mass: 208.0838 Da; putative annotation: N/A; putative formula: C12H17O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G4_RG4_01_8390:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337160", "EXTRACTSCAN": "15621", "SCANS": "15621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0910003000-cbb84c57393f7f99fbe8"}, "peaks": [[89.023201, 26.0], [101.020798, 15.0], [117.029404, 14.0], [119.049301, 172.0], [143.037796, 14.0], [145.031097, 20.0], [161.044495, 28.0], [163.039307, 999.0], [164.044098, 24.0], [177.013, 14.0], [179.054901, 134.0], [185.064194, 24.0], [198.031403, 10.0], [211.0401, 11.0], [213.054703, 70.0], [228.012299, 16.0], [229.046997, 16.0], [239.035797, 29.0], [245.082108, 23.0], [257.041107, 16.0], [261.053009, 11.0], [271.061005, 19.0], [289.071289, 98.0], [391.120087, 20.0], [435.113586, 20.0], [453.119812, 39.0], [615.174072, 476.0], [616.179688, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 82.0045 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337161", "EXTRACTSCAN": "15622", "SCANS": "15622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7931000000-9f7c0ebf8f91f6ef896b"}, "peaks": [[59.0168, 74.0], [61.987701, 64.0], [74.020699, 64.0], [79.960899, 64.0], [83.0131, 64.0], [87.006401, 999.0], [87.327797, 64.0], [90.120903, 64.0], [98.064102, 74.0], [99.007103, 64.0], [100.040398, 149.0], [101.025398, 74.0], [108.014297, 64.0], [119.030403, 223.0], [120.630302, 64.0], [126.0569, 64.0], [141.011398, 223.0], [142.017899, 74.0], [143.985794, 149.0], [169.0065, 223.0], [170.036606, 298.0], [173.014694, 64.0], [174.016205, 64.0], [181.013199, 64.0], [181.651001, 64.0], [188.941193, 64.0], [192.015503, 74.0], [210.039993, 372.0], [224.028, 64.0], [228.947403, 64.0], [242.984695, 64.0], [245.999603, 64.0], [251.962494, 64.0], [294.895691, 74.0], [302.121704, 64.0], [308.099091, 223.0], [366.914795, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 425.3503 Da; putative annotation: N/A; putative formula: C25H47NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D5:scan:1740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337162", "EXTRACTSCAN": "15623", "SCANS": "15623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9303100000-44e4d19399b6997bca82"}, "peaks": [[50.979801, 182.0], [51.7542, 189.0], [59.0131, 943.0], [59.0359, 204.0], [62.635101, 190.0], [71.013298, 510.0], [89.0243, 999.0], [91.917801, 221.0], [101.0243, 564.0], [119.0355, 274.0], [158.026199, 226.0], [196.914795, 228.0], [309.31601, 407.0], [337.311493, 239.0], [380.354095, 566.0], [395.79129, 235.0], [424.345398, 386.0], [462.067413, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 23.4334 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S093:scan:11335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337163", "EXTRACTSCAN": "15624", "SCANS": "15624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0900000000-d8af76503af0f914ea74"}, "peaks": [[122.060097, 403.0], [123.060303, 608.0], [150.057404, 333.0], [185.111694, 248.0], [186.121307, 498.0], [187.063095, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 62.0023 Da; putative annotation: N/A; putative formula: C2H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:2673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337164", "EXTRACTSCAN": "15625", "SCANS": "15625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-1009000000-b130795bbcd56d889be8"}, "peaks": [[72.991699, 414.0], [80.963898, 46.0], [114.054901, 28.0], [137.060303, 15.0], [165.055496, 43.0], [180.067093, 15.0], [197.044601, 13.0], [239.145004, 23.0], [257.155701, 32.0], [273.114197, 91.0], [303.161499, 177.0], [331.114807, 14.0], [331.125397, 14.0], [331.156494, 952.0], [347.18869, 43.0], [349.168091, 24.0], [393.194794, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S3_W1:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337165", "EXTRACTSCAN": "15626", "SCANS": "15626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pk-9500000000-e90d269871cfb53c95d5"}, "peaks": [[57.038601, 253.0], [81.036301, 502.0], [99.043602, 999.0], [113.024696, 652.0], [125.023598, 374.0], [139.042496, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337166", "EXTRACTSCAN": "15627", "SCANS": "15627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0229000000-48cb36346b36009ea066"}, "peaks": [[123.043602, 14.0], [134.036194, 13.0], [146.037399, 23.0], [149.061005, 30.0], [151.038803, 18.0], [161.024506, 29.0], [161.059692, 16.0], [162.031006, 13.0], [163.040405, 31.0], [164.046997, 14.0], [165.055496, 35.0], [177.018295, 13.0], [177.055496, 22.0], [178.026199, 12.0], [179.071198, 59.0], [181.049194, 20.0], [192.041595, 20.0], [193.050095, 36.0], [207.066193, 22.0], [211.059601, 11.0], [254.058105, 19.0], [255.066299, 16.0], [268.073212, 10.0], [269.081604, 167.0], [270.090698, 37.0], [281.081787, 13.0], [283.095886, 33.0], [284.104706, 44.0], [285.114105, 11.0], [298.084808, 33.0], [310.083496, 17.0], [313.108307, 108.0], [325.107788, 11.0], [328.095612, 29.0], [343.1185, 999.0], [355.117798, 17.0], [373.129486, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 383.2416 Da; putative annotation: N/A; putative formula: C19H33N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337167", "EXTRACTSCAN": "15628", "SCANS": "15628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9624060000-99316f44c85565c410a9"}, "peaks": [[59.014301, 390.0], [71.013802, 642.0], [72.017502, 117.0], [73.0298, 321.0], [74.036499, 106.0], [85.0299, 256.0], [89.024498, 250.0], [101.0252, 508.0], [113.024902, 386.0], [116.928902, 214.0], [161.047195, 351.0], [258.955688, 234.0], [259.958099, 252.0], [285.042999, 121.0], [329.092407, 151.0], [341.977509, 383.0], [357.982605, 178.0], [399.982605, 228.0], [460.338104, 132.0], [530.155029, 328.0], [543.989624, 224.0], [562.311096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 198.0088 Da; putative annotation: N/A; putative formula: C9H11O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-SA3-CC:scan:5578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337168", "EXTRACTSCAN": "15629", "SCANS": "15629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-d410a1521a39f7a89299"}, "peaks": [[57.033001, 103.0], [59.0121, 33.0], [70.466301, 22.0], [71.012199, 32.0], [80.846497, 22.0], [84.019997, 43.0], [85.022598, 31.0], [85.023598, 18.0], [85.027901, 999.0], [92.108299, 61.0], [92.113297, 29.0], [99.946404, 21.0], [115.002403, 27.0], [124.746101, 27.0], [129.017807, 153.0], [135.043396, 54.0], [146.478302, 22.0], [147.0289, 202.0], [171.349304, 27.0], [179.034897, 28.0], [191.019196, 261.0], [202.095993, 25.0], [261.643005, 29.0], [369.173187, 25.0], [370.846497, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isocitric acid (delta mass: 517.0946 Da; putative annotation: N/A; putative formula: C26H19N3O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "708.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-B-CC:scan:5664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337169", "EXTRACTSCAN": "15630", "SCANS": "15630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1900000000-1a7eeda8caf510c09e76"}, "peaks": [[54.2794, 23.0], [56.501598, 28.0], [63.667801, 27.0], [70.455399, 29.0], [70.752197, 28.0], [70.8405, 26.0], [83.538498, 31.0], [85.028, 105.0], [92.110001, 34.0], [99.488403, 28.0], [111.007401, 999.0], [112.010597, 153.0], [118.872498, 32.0], [129.018097, 90.0], [134.950607, 26.0], [148.280197, 35.0], [154.996994, 200.0], [156.001205, 34.0], [173.008194, 457.0], [174.011597, 126.0], [191.019394, 264.0], [192.022003, 59.0], [429.031586, 37.0], [488.517914, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoisobutyl phthalate (delta mass: 135.9749 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089766:B8AB:scan:2046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337170", "EXTRACTSCAN": "15631", "SCANS": "15631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-1955000000-48733acfec0f868ba457"}, "peaks": [[54.384399, 30.0], [56.4767, 37.0], [57.0331, 38.0], [57.420101, 31.0], [70.290802, 37.0], [71.049301, 200.0], [74.023399, 52.0], [84.060204, 41.0], [104.504402, 42.0], [105.264801, 39.0], [112.985001, 151.0], [121.0289, 123.0], [130.983398, 52.0], [134.036804, 243.0], [141.052704, 78.0], [146.961105, 94.0], [149.096497, 114.0], [158.977798, 158.0], [162.269394, 55.0], [174.955307, 430.0], [177.091599, 179.0], [183.011398, 216.0], [199.007202, 230.0], [217.674606, 43.0], [221.081497, 843.0], [222.085495, 61.0], [227.0383, 47.0], [241.054993, 49.0], [255.071106, 68.0], [269.084503, 106.0], [277.919495, 47.0], [283.101105, 118.0], [349.997894, 46.0], [356.161499, 145.0], [357.142914, 61.0], [357.174591, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 178.0464 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_17:scan:4082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337171", "EXTRACTSCAN": "15632", "SCANS": "15632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4910000000-94c5c2996ed445a9a2a2"}, "peaks": [[59.012699, 528.0], [59.0718, 46.0], [68.994499, 56.0], [71.012604, 138.0], [73.028397, 178.0], [85.028297, 97.0], [89.023201, 354.0], [101.023201, 999.0], [103.039101, 302.0], [104.906998, 62.0], [112.984299, 114.0], [119.033798, 180.0], [128.7267, 50.0], [139.8694, 48.0], [145.049194, 64.0], [163.060196, 897.0], [165.017899, 73.0], [176.769806, 58.0], [216.988998, 281.0], [236.995804, 270.0], [254.984894, 71.0], [300.9888, 98.0], [316.62851, 55.0], [340.981598, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 338.1542 Da; putative annotation: N/A; putative formula: C20H23N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE90_506:scan:7335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337172", "EXTRACTSCAN": "15633", "SCANS": "15633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-eef925301dc2055c4191"}, "peaks": [[52.065498, 72.0], [61.9879, 208.0], [65.039299, 66.0], [75.391899, 81.0], [81.0345, 88.0], [87.645699, 90.0], [91.055298, 175.0], [95.210602, 76.0], [96.534599, 73.0], [104.760201, 77.0], [105.820801, 78.0], [107.050499, 149.0], [115.055603, 108.0], [117.034302, 116.0], [119.050301, 392.0], [121.029701, 101.0], [121.566498, 89.0], [130.042496, 999.0], [131.0504, 708.0], [131.384995, 75.0], [133.065994, 222.0], [143.050293, 662.0], [145.029495, 135.0], [145.065903, 214.0], [147.045395, 178.0], [157.030701, 100.0], [158.037399, 327.0], [159.045395, 256.0], [168.995102, 76.0], [171.045197, 398.0], [180.058701, 85.0], [183.046204, 109.0], [185.033493, 523.0], [187.039795, 139.0], [193.065994, 105.0], [222.068802, 212.0], [223.077301, 240.0], [230.074402, 139.0], [231.080994, 180.0], [247.076904, 131.0], [247.192795, 84.0], [248.084, 119.0], [257.419495, 76.0], [291.967987, 87.0], [343.332397, 68.0], [402.110199, 80.0], [442.410706, 67.0], [462.957611, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 529.3979 Da; putative annotation: N/A; putative formula: C29H55NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "708.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096909_n:scan:2361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337173", "EXTRACTSCAN": "15634", "SCANS": "15634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9301001000-13f2781021d28c0530a6"}, "peaks": [[51.178398, 136.0], [55.891602, 130.0], [56.782501, 131.0], [59.012299, 818.0], [59.694, 141.0], [60.398998, 123.0], [61.487, 141.0], [61.9091, 125.0], [61.986698, 609.0], [71.012199, 658.0], [72.3088, 139.0], [77.527496, 142.0], [89.022697, 999.0], [101.022797, 417.0], [112.984596, 168.0], [119.033699, 296.0], [128.853394, 151.0], [171.102203, 270.0], [179.056198, 219.0], [212.176804, 186.0], [266.398102, 152.0], [365.391113, 193.0], [382.333801, 495.0], [636.879395, 206.0], [662.451294, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 234.1106 Da; putative annotation: N/A; putative formula: C10H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:1627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337174", "EXTRACTSCAN": "15635", "SCANS": "15635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff0-9445000000-4f3ef5e90a0e90d39078"}, "peaks": [[55.017601, 55.0], [59.012501, 369.0], [60.9655, 35.0], [71.012604, 397.0], [73.028099, 161.0], [75.0075, 46.0], [76.448196, 45.0], [79.9561, 36.0], [83.012497, 87.0], [85.028198, 189.0], [89.023003, 136.0], [95.012604, 56.0], [95.078598, 41.0], [99.0075, 103.0], [101.023003, 296.0], [113.023003, 117.0], [117.063004, 46.0], [125.022797, 36.0], [149.044601, 53.0], [160.8414, 96.0], [161.044098, 141.0], [169.464706, 38.0], [191.858795, 49.0], [214.356506, 48.0], [244.650208, 41.0], [251.113495, 672.0], [251.593399, 49.0], [269.560211, 44.0], [383.060211, 66.0], [383.106598, 41.0], [383.155701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 410.3545 Da; putative annotation: N/A; putative formula: C29H46O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:21152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337175", "EXTRACTSCAN": "15636", "SCANS": "15636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3511090000-be18a91ad3e093d1459c"}, "peaks": [[59.018002, 172.0], [59.0284, 53.0], [71.014, 36.0], [71.023003, 160.0], [89.026802, 966.0], [101.028198, 278.0], [113.024902, 156.0], [119.035301, 724.0], [119.047096, 38.0], [143.036102, 124.0], [149.043198, 84.0], [161.046799, 44.0], [179.055603, 676.0], [277.187714, 29.0], [279.225708, 173.0], [280.272095, 58.0], [281.247711, 115.0], [309.205688, 30.0], [311.221985, 289.0], [313.228394, 91.0], [322.279602, 185.0], [325.242096, 62.0], [578.481506, 124.0], [589.200012, 585.0], [589.365112, 84.0], [589.374329, 230.0], [589.394104, 188.0], [589.416687, 479.0], [589.437927, 355.0], [589.466675, 999.0], [589.496277, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 372.1777 Da; putative annotation: N/A; putative formula: C12H29N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337176", "EXTRACTSCAN": "15637", "SCANS": "15637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-708028d89f37e18aec3a"}, "peaks": [[59.012501, 362.0], [71.012398, 360.0], [72.991699, 245.0], [73.028099, 92.0], [83.012299, 45.0], [85.028099, 175.0], [87.007301, 39.0], [89.023003, 459.0], [91.800301, 55.0], [93.033096, 67.0], [101.023003, 355.0], [109.028, 93.0], [113.023003, 205.0], [119.033501, 217.0], [121.028198, 128.0], [123.0438, 65.0], [133.028198, 165.0], [133.049606, 44.0], [134.036499, 68.0], [135.043793, 999.0], [136.047302, 58.0], [137.0233, 99.0], [145.028503, 40.0], [151.039597, 82.0], [151.059906, 216.0], [160.015396, 168.0], [161.023193, 637.0], [161.044296, 66.0], [163.038803, 46.0], [165.127502, 169.0], [175.038803, 234.0], [177.018295, 65.0], [179.033905, 262.0], [179.054398, 91.0], [183.138, 647.0], [187.0392, 60.0], [193.050201, 46.0], [197.044296, 164.0], [197.1539, 249.0], [225.148804, 66.0], [227.128204, 228.0], [243.066101, 44.0], [255.065399, 72.0], [281.045593, 140.0], [281.081207, 62.0], [299.055389, 110.0], [313.113312, 142.0], [317.065308, 98.0], [361.294006, 87.0], [523.239929, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 18.012 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:9081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337177", "EXTRACTSCAN": "15638", "SCANS": "15638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0090000000-cf303836653b5bd0d309"}, "peaks": [[80.574402, 17.0], [144.913101, 19.0], [161.096893, 22.0], [165.786499, 16.0], [179.1082, 127.0], [205.087402, 218.0], [212.380905, 17.0], [223.096893, 55.0], [249.077896, 999.0], [249.136505, 21.0], [267.088287, 752.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 661.6015 Da; putative annotation: N/A; putative formula: C42H79NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "840.658000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:Blank_NEG_1:scan:5866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337178", "EXTRACTSCAN": "15639", "SCANS": "15639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9320302000-cf77a08d22afe786963c"}, "peaks": [[59.013802, 999.0], [59.933498, 164.0], [71.013901, 489.0], [74.299004, 144.0], [89.024498, 891.0], [98.024902, 683.0], [101.024597, 556.0], [104.886902, 159.0], [110.066002, 161.0], [119.0354, 308.0], [253.218002, 623.0], [265.226013, 179.0], [337.347504, 201.0], [436.380402, 911.0], [486.429413, 215.0], [633.359924, 167.0], [642.581482, 361.0], [660.593323, 269.0], [680.256775, 198.0], [840.66217, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 604.5448 Da; putative annotation: N/A; putative formula: C40H68N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.567000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_C_Sept_m1:scan:2614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337179", "EXTRACTSCAN": "15640", "SCANS": "15640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-6290000020-ef4985facc54c8e4834f"}, "peaks": [[78.954803, 999.0], [96.968697, 193.0], [115.9198, 38.0], [116.9272, 51.0], [152.994995, 306.0], [171.0056, 17.0], [223.0009, 73.0], [241.011597, 282.0], [242.015198, 23.0], [255.233093, 42.0], [259.022491, 22.0], [279.232697, 38.0], [280.236511, 11.0], [281.248505, 416.0], [282.252289, 78.0], [283.264404, 488.0], [284.267212, 83.0], [297.037811, 10.0], [305.248108, 10.0], [327.233093, 52.0], [419.256714, 54.0], [581.308105, 32.0], [861.545776, 35.0], [862.552673, 37.0], [863.566223, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 165.0507 Da; putative annotation: N/A; putative formula: C3H11N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run220:scan:2303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337180", "EXTRACTSCAN": "15641", "SCANS": "15641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-64c3fbb140d1d7bfed0b"}, "peaks": [[57.033901, 21.0], [60.992401, 13.0], [64.9627, 10.0], [67.018303, 104.0], [68.021599, 27.0], [69.033897, 12.0], [71.013397, 49.0], [72.016602, 12.0], [72.992302, 14.0], [80.604103, 12.0], [81.034302, 17.0], [83.050003, 15.0], [85.029099, 59.0], [86.032898, 13.0], [86.822098, 11.0], [87.008598, 23.0], [87.1101, 11.0], [92.0681, 26.0], [93.034401, 445.0], [94.037697, 291.0], [100.516899, 11.0], [106.1912, 13.0], [109.029297, 18.0], [111.008698, 15.0], [111.0448, 76.0], [112.048401, 49.0], [119.050102, 192.0], [120.053497, 188.0], [127.039703, 19.0], [137.025101, 61.0], [138.027893, 43.0], [146.032303, 17.0], [147.029099, 15.0], [155.035004, 58.0], [156.038498, 30.0], [163.0401, 153.0], [164.043396, 214.0], [173.045395, 999.0], [174.048798, 806.0], [191.055893, 86.0], [192.059402, 69.0], [298.311096, 11.0], [303.310089, 10.0], [316.730713, 11.0], [338.0961, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 323.8019 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.858000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096841_n:scan:97", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337181", "EXTRACTSCAN": "15642", "SCANS": "15642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9f-7940000000-fb1b3ad9ff65c0aa1201"}, "peaks": [[59.012299, 542.0], [59.705002, 68.0], [71.012299, 562.0], [87.007301, 156.0], [87.333603, 92.0], [88.989403, 104.0], [89.022797, 955.0], [91.187401, 94.0], [92.926399, 999.0], [94.9235, 832.0], [101.022797, 721.0], [102.955498, 474.0], [103.483902, 87.0], [104.900902, 77.0], [104.952202, 286.0], [113.023003, 315.0], [119.0336, 308.0], [125.023499, 94.0], [138.496704, 82.0], [138.919296, 177.0], [140.916595, 163.0], [154.897293, 307.0], [156.894196, 391.0], [161.044495, 291.0], [162.958496, 85.0], [164.925797, 425.0], [166.923401, 237.0], [174.955307, 238.0], [179.055206, 583.0], [221.066406, 360.0], [222.893097, 222.0], [224.888504, 252.0], [230.839203, 261.0], [230.899704, 191.0], [234.859299, 249.0], [238.871506, 185.0], [240.867203, 201.0], [282.847992, 149.0], [297.405487, 93.0], [298.828186, 267.0], [383.121307, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 9.0333 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_A2:scan:2168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337182", "EXTRACTSCAN": "15643", "SCANS": "15643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-5900000000-3e4a5a396ea801de197f"}, "peaks": [[53.0723, 242.0], [62.431499, 290.0], [62.509602, 294.0], [65.303101, 286.0], [74.877296, 265.0], [87.002899, 571.0], [109.029404, 999.0], [111.008698, 627.0], [126.0093, 426.0], [143.991592, 304.0], [153.020096, 789.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 148.0529 Da; putative annotation: 2'-Hydroxy-4'-methoxyacetophenone; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337183", "EXTRACTSCAN": "15644", "SCANS": "15644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9400000000-b3a6cfd0a7875098bf08"}, "peaks": [[57.034302, 219.0], [59.013699, 604.0], [61.225101, 124.0], [71.014, 999.0], [72.993202, 563.0], [75.008797, 554.0], [76.379097, 136.0], [79.957703, 157.0], [85.0299, 892.0], [87.0093, 161.0], [95.483002, 130.0], [99.009697, 176.0], [100.966202, 138.0], [113.025398, 929.0], [163.750504, 181.0], [185.119598, 916.0], [215.8013, 165.0], [223.552704, 191.0], [340.854706, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 616.3992 Da; putative annotation: Massbank:PR305311 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337184", "EXTRACTSCAN": "15645", "SCANS": "15645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11p0-9830000100-1813bca437ecc4e7aab7"}, "peaks": [[59.012699, 701.0], [71.012802, 475.0], [73.028503, 174.0], [85.0084, 103.0], [85.028397, 227.0], [89.023201, 702.0], [90.5186, 99.0], [97.0895, 97.0], [101.023399, 999.0], [113.023499, 457.0], [119.033997, 160.0], [126.904198, 186.0], [143.033905, 132.0], [161.044601, 296.0], [190.239807, 122.0], [219.569794, 713.0], [219.656296, 129.0], [276.874512, 97.0], [303.151398, 103.0], [625.88208, 140.0], [666.235718, 115.0], [749.447083, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 130.0264 Da; putative annotation: ALPHA-HYDROXYGLUTARIC ACID; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:1437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337185", "EXTRACTSCAN": "15646", "SCANS": "15646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7900000000-f4d17516fd7e79ddff62"}, "peaks": [[57.033798, 72.0], [59.0131, 130.0], [61.1236, 29.0], [70.371696, 21.0], [71.013298, 172.0], [85.005402, 22.0], [89.024101, 470.0], [96.992996, 576.0], [101.0243, 46.0], [105.548698, 24.0], [106.075302, 23.0], [113.024498, 84.0], [119.034798, 31.0], [129.019302, 999.0], [129.055695, 89.0], [143.034698, 55.0], [149.045303, 37.0], [161.045303, 59.0], [171.327194, 28.0], [179.055893, 443.0], [216.261993, 24.0], [226.550507, 27.0], [237.056503, 30.0], [245.002304, 25.0], [246.957703, 32.0], [309.149109, 59.0], [309.178314, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 290.0775 Da; putative annotation: N/A; putative formula: C12H14N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098435_n:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337186", "EXTRACTSCAN": "15647", "SCANS": "15647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-4900300000-285c30250b0d755e5a4a"}, "peaks": [[50.576401, 27.0], [51.039101, 25.0], [51.410599, 28.0], [53.3302, 27.0], [53.728001, 23.0], [59.012199, 103.0], [62.6912, 30.0], [70.2658, 28.0], [71.012299, 265.0], [73.027702, 50.0], [83.0121, 41.0], [85.027702, 137.0], [86.076401, 30.0], [87.006897, 89.0], [89.022903, 162.0], [92.9263, 79.0], [95.012199, 36.0], [95.505203, 33.0], [96.958801, 52.0], [97.027802, 65.0], [101.023003, 358.0], [102.955399, 57.0], [108.900497, 185.0], [113.022903, 999.0], [127.024002, 41.0], [127.038902, 32.0], [131.033005, 54.0], [143.0336, 229.0], [161.044205, 614.0], [163.060196, 136.0], [173.044601, 140.0], [191.055298, 120.0], [235.080307, 41.0], [253.310303, 34.0], [288.953308, 38.0], [325.114807, 62.0], [412.772705, 34.0], [415.145813, 831.0], [451.120514, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 180.0595 Da; putative annotation: N/A; putative formula: C6H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_64_Top10_posneg:scan:1387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337187", "EXTRACTSCAN": "15648", "SCANS": "15648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0900000000-654a94005b0c208eba48"}, "peaks": [[81.034203, 95.0], [81.034599, 137.0], [81.034897, 121.0], [85.029602, 123.0], [85.0299, 115.0], [108.021004, 121.0], [108.021599, 193.0], [108.022102, 205.0], [108.022598, 137.0], [109.028297, 246.0], [109.0289, 512.0], [109.029404, 797.0], [109.029999, 807.0], [109.030502, 523.0], [109.030998, 253.0], [125.0242, 104.0], [125.024902, 113.0], [127.039001, 223.0], [127.039597, 389.0], [127.040298, 517.0], [127.041, 414.0], [127.041702, 244.0], [127.042397, 86.0], [153.018707, 90.0], [153.019608, 125.0], [153.020493, 104.0], [161.046005, 91.0], [167.019806, 107.0], [167.020905, 172.0], [167.021896, 187.0], [167.022903, 126.0], [171.0271, 133.0], [171.028198, 420.0], [171.029205, 741.0], [171.030304, 999.0], [171.031403, 814.0], [171.032394, 485.0], [171.033493, 180.0], [179.054199, 234.0], [179.055298, 426.0], [179.056396, 592.0], [179.057602, 501.0], [179.058701, 302.0], [179.059906, 118.0], [189.037598, 110.0], [189.038803, 270.0], [189.0401, 444.0], [189.041306, 509.0], [189.042496, 357.0], [189.043793, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 235.0291 Da; putative annotation: N/A; putative formula: C13H6N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337188", "EXTRACTSCAN": "15649", "SCANS": "15649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4910000000-f8d90edf2582d7d10fcf"}, "peaks": [[50.258999, 60.0], [55.214401, 67.0], [59.0135, 228.0], [60.285, 63.0], [60.850601, 64.0], [62.9939, 73.0], [71.013603, 209.0], [72.992897, 150.0], [85.029297, 228.0], [89.024399, 156.0], [95.013901, 122.0], [99.008499, 94.0], [103.0037, 150.0], [113.0243, 999.0], [114.027702, 359.0], [131.034607, 148.0], [133.014404, 126.0], [168.016907, 99.0], [170.070404, 80.0], [175.024506, 157.0], [193.034897, 843.0], [194.039398, 290.0], [206.029007, 84.0], [208.043106, 111.0], [213.913406, 82.0], [222.021393, 114.0], [428.183014, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 115.9879 Da; putative annotation: N/A; putative formula: CHN4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_58:scan:25843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337189", "EXTRACTSCAN": "15650", "SCANS": "15650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0290000000-1822f8d52d5faa02fd8f"}, "peaks": [[199.028198, 354.0], [199.0439, 523.0], [211.026901, 418.0], [230.366699, 156.0], [257.031403, 414.0], [271.048615, 594.0], [271.048615, 999.0], [271.051208, 599.0], [272.048706, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 364.2246 Da; putative annotation: N/A; putative formula: C21H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:11043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337190", "EXTRACTSCAN": "15651", "SCANS": "15651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9800000000-9d3e4361a6d7f081511d"}, "peaks": [[52.3927, 69.0], [55.993999, 67.0], [59.013199, 617.0], [59.8633, 74.0], [71.013199, 712.0], [72.628998, 70.0], [81.688698, 76.0], [82.152, 78.0], [83.050201, 70.0], [83.873596, 86.0], [85.029198, 170.0], [88.832703, 73.0], [89.024101, 999.0], [91.913696, 180.0], [99.044998, 80.0], [101.0242, 569.0], [102.287399, 73.0], [112.985603, 769.0], [113.024399, 645.0], [119.034897, 524.0], [135.082397, 82.0], [161.045898, 260.0], [163.312805, 86.0], [179.056305, 275.0], [197.118301, 93.0], [207.139297, 129.0], [278.731598, 85.0], [472.139191, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 1.9955 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A9:scan:1016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337191", "EXTRACTSCAN": "15652", "SCANS": "15652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9702000000-6863bf652ec92f8d50b7"}, "peaks": [[52.087299, 47.0], [53.1637, 51.0], [59.0131, 513.0], [61.6726, 52.0], [67.533401, 67.0], [71.013199, 922.0], [71.385902, 58.0], [73.0289, 318.0], [83.013298, 157.0], [84.650703, 65.0], [85.028999, 490.0], [85.2743, 58.0], [89.023903, 390.0], [99.008598, 119.0], [99.673599, 62.0], [101.024101, 999.0], [104.540497, 58.0], [110.906303, 59.0], [113.0242, 514.0], [120.2043, 61.0], [126.015099, 63.0], [131.699799, 64.0], [143.034302, 80.0], [145.124207, 60.0], [159.029999, 131.0], [161.045303, 541.0], [187.096802, 73.0], [209.1548, 133.0], [308.513611, 75.0], [371.208191, 815.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 174.0794 Da; putative annotation: N/A; putative formula: C10H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:3662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337192", "EXTRACTSCAN": "15653", "SCANS": "15653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8933000000-c9b3918a83a90aca2762"}, "peaks": [[50.290199, 201.0], [55.668499, 245.0], [57.483101, 198.0], [59.012699, 550.0], [71.012703, 999.0], [89.023201, 856.0], [101.023201, 556.0], [101.706703, 265.0], [113.023102, 316.0], [129.179092, 258.0], [131.033905, 284.0], [133.070602, 243.0], [174.955002, 338.0], [177.2043, 231.0], [188.0047, 204.0], [194.081497, 605.0], [207.086395, 483.0], [221.421402, 397.0], [279.134186, 443.0], [311.29599, 242.0], [312.55249, 280.0], [323.089386, 381.0], [323.13089, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine (delta mass: 62.0007 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:2319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337193", "EXTRACTSCAN": "15654", "SCANS": "15654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5900000000-47faa014b4b0019c2584"}, "peaks": [[59.013, 214.0], [59.013199, 429.0], [59.013401, 643.0], [59.013599, 588.0], [59.013802, 350.0], [59.014, 130.0], [66.033997, 162.0], [66.034302, 280.0], [66.0345, 366.0], [66.034798, 284.0], [66.035004, 160.0], [79.956398, 148.0], [79.956703, 313.0], [79.957001, 491.0], [79.957397, 523.0], [79.957703, 347.0], [79.958099, 169.0], [84.009003, 140.0], [84.009399, 131.0], [84.045197, 129.0], [84.045601, 146.0], [106.979897, 187.0], [106.980499, 300.0], [106.981003, 326.0], [106.981499, 218.0], [109.065102, 214.0], [109.065598, 343.0], [109.066101, 336.0], [109.066704, 211.0], [112.038902, 126.0], [112.039497, 278.0], [112.040001, 438.0], [112.040604, 434.0], [112.041199, 274.0], [122.059601, 198.0], [122.060303, 348.0], [122.060898, 474.0], [122.0616, 404.0], [122.062202, 242.0], [124.039398, 249.0], [124.0401, 397.0], [124.040802, 383.0], [124.041397, 237.0], [152.069107, 140.0], [152.070007, 416.0], [152.070801, 737.0], [152.071701, 999.0], [152.072601, 815.0], [152.073502, 477.0], [152.074402, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of VANILLIC ACID (delta mass: 3.995 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:5858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337194", "EXTRACTSCAN": "15655", "SCANS": "15655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9400000000-4e0a3f53fa84c3db46a0"}, "peaks": [[71.012199, 330.0], [71.012802, 626.0], [71.013298, 899.0], [71.013901, 786.0], [71.014503, 476.0], [72.991798, 230.0], [72.992401, 367.0], [72.992996, 375.0], [72.993599, 243.0], [75.007401, 518.0], [75.008003, 846.0], [75.008698, 914.0], [75.0093, 610.0], [75.009903, 305.0], [78.957603, 478.0], [78.958199, 814.0], [78.9589, 999.0], [78.959503, 736.0], [78.960197, 416.0], [80.962502, 361.0], [80.963203, 426.0], [80.963898, 306.0], [85.028099, 270.0], [85.0289, 441.0], [85.029602, 472.0], [85.030403, 314.0], [87.009003, 246.0], [91.0187, 235.0], [95.012802, 226.0], [95.013702, 294.0], [95.014603, 225.0], [108.020302, 292.0], [108.0214, 411.0], [108.0224, 346.0], [123.006699, 248.0], [123.008003, 378.0], [123.0093, 350.0], [123.042999, 406.0], [123.044296, 624.0], [123.045601, 599.0], [123.046898, 384.0], [127.075302, 260.0], [127.076698, 364.0], [127.078102, 314.0], [152.011002, 235.0], [167.031601, 494.0], [167.0336, 797.0], [167.035706, 838.0], [167.037796, 553.0], [167.039795, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 464.2997 Da; putative annotation: N/A; putative formula: C34H41O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:22:scan:4571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337195", "EXTRACTSCAN": "15656", "SCANS": "15656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3390000000-300c57c3193852d50dab"}, "peaks": [[71.014099, 292.0], [73.0299, 88.0], [83.014198, 39.0], [83.090599, 24.0], [85.030197, 40.0], [89.025398, 29.0], [96.052101, 22.0], [97.030403, 125.0], [101.025597, 337.0], [113.026001, 112.0], [113.034103, 21.0], [115.0681, 21.0], [143.035507, 34.0], [161.044601, 288.0], [203.127197, 27.0], [221.066299, 106.0], [255.233002, 999.0], [263.149994, 23.0], [269.248993, 425.0], [293.213287, 237.0], [297.243805, 48.0], [387.026611, 25.0], [459.297913, 31.0], [474.273895, 25.0], [579.2276, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 32.0264 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "157.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087809:Interlab-LC-MS_Lab2_A45M_Neg_MS2_Rep1:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337196", "EXTRACTSCAN": "15657", "SCANS": "15657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1900000000-85d09ec26c062c14daa8"}, "peaks": [[55.017601, 111.0], [59.0126, 16.0], [81.033501, 14.0], [82.994797, 24.0], [85.064796, 32.0], [87.044197, 29.0], [89.024002, 20.0], [97.029297, 21.0], [101.024803, 73.0], [113.021599, 30.0], [113.0616, 86.0], [115.040497, 42.0], [125.024498, 999.0], [129.055206, 11.0], [156.895798, 20.0], [157.009598, 14.0], [157.050598, 783.0], [157.086105, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 224.0786 Da; putative annotation: N/A; putative formula: C4H13N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_14-02:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337197", "EXTRACTSCAN": "15658", "SCANS": "15658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-40bee29a33e6dbf884e8"}, "peaks": [[70.514099, 14.0], [71.013298, 17.0], [72.008598, 35.0], [74.0242, 17.0], [75.008301, 16.0], [77.043297, 14.0], [78.958504, 42.0], [87.008499, 18.0], [88.040001, 13.0], [88.987701, 55.0], [89.0242, 18.0], [96.008904, 21.0], [96.9599, 34.0], [96.969398, 124.0], [98.154198, 14.0], [99.008598, 53.0], [109.016899, 43.0], [113.024399, 22.0], [114.019501, 15.0], [115.003601, 31.0], [115.040298, 20.0], [116.071701, 29.0], [122.024803, 135.0], [127.051399, 41.0], [128.035294, 92.0], [131.035095, 34.0], [133.014297, 41.0], [144.114304, 51.0], [147.0121, 64.0], [147.045197, 175.0], [148.048798, 20.0], [149.772003, 14.0], [161.045395, 16.0], [163.040207, 16.0], [164.071701, 999.0], [165.041901, 24.0], [165.074997, 116.0], [166.014893, 23.0], [168.066605, 15.0], [178.050995, 43.0], [180.066895, 79.0], [187.108795, 59.0], [191.055893, 14.0], [231.134293, 19.0], [240.854706, 16.0], [241.083496, 26.0], [244.061493, 18.0], [291.098602, 27.0], [308.123413, 14.0], [309.109589, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 251.8108 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.867000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096991_n:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337198", "EXTRACTSCAN": "15659", "SCANS": "15659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kgc-7970000000-f22f86c3184a4c7346ca"}, "peaks": [[59.012402, 302.0], [71.012299, 254.0], [73.027901, 211.0], [75.007202, 231.0], [85.028099, 138.0], [87.007401, 113.0], [88.002502, 106.0], [89.023003, 999.0], [96.958504, 230.0], [97.028099, 154.0], [99.007301, 114.0], [101.023003, 528.0], [102.987396, 69.0], [105.017899, 144.0], [113.023003, 184.0], [119.033501, 362.0], [129.018097, 89.0], [131.033997, 126.0], [136.939499, 77.0], [141.004395, 70.0], [141.017502, 71.0], [142.994995, 179.0], [143.033997, 103.0], [146.960403, 87.0], [153.003799, 72.0], [158.977997, 339.0], [161.044601, 373.0], [164.935104, 67.0], [179.055405, 107.0], [180.912201, 94.0], [186.929092, 167.0], [200.929794, 124.0], [202.946304, 105.0], [212.969894, 68.0], [216.929199, 68.0], [220.992294, 91.0], [221.066406, 469.0], [226.965897, 77.0], [228.927307, 118.0], [248.899399, 101.0], [250.923706, 96.0], [260.87381, 135.0], [266.898499, 214.0], [272.954712, 240.0], [278.913788, 239.0], [286.399506, 75.0], [294.8927, 663.0], [329.035004, 98.0], [362.988586, 139.0], [378.704102, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (delta mass: 204.1506 Da; putative annotation: N/A; putative formula: C8H21N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:4756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337199", "EXTRACTSCAN": "15660", "SCANS": "15660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0975030000-28dd648dcd4d3b633ab0"}, "peaks": [[128.032898, 153.0], [135.051605, 118.0], [143.049103, 645.0], [160.010498, 506.0], [167.086502, 131.0], [179.045395, 226.0], [210.082397, 539.0], [254.080902, 167.0], [272.098114, 346.0], [282.248688, 114.0], [288.06781, 344.0], [306.076385, 999.0], [510.096893, 229.0], [510.219086, 237.0], [510.240906, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 30.0098 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098387_n:scan:159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337200", "EXTRACTSCAN": "15661", "SCANS": "15661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-6f4601f12c826af11697"}, "peaks": [[59.012199, 83.0], [69.033203, 49.0], [71.012398, 45.0], [72.991501, 79.0], [80.9636, 39.0], [81.033203, 61.0], [85.028, 79.0], [93.033096, 54.0], [95.012299, 89.0], [96.958801, 249.0], [97.027802, 101.0], [97.039299, 52.0], [99.007301, 72.0], [107.048897, 37.0], [109.028198, 215.0], [109.064499, 92.0], [111.0438, 98.0], [113.022903, 52.0], [121.027802, 76.0], [123.0438, 90.0], [125.023201, 276.0], [125.059502, 45.0], [127.049797, 164.0], [129.017899, 88.0], [130.086105, 273.0], [135.044006, 85.0], [137.023193, 282.0], [137.033203, 40.0], [139.000107, 322.0], [139.039093, 281.0], [139.049393, 41.0], [140.045197, 75.0], [149.023193, 425.0], [151.003204, 47.0], [151.038803, 67.0], [153.018097, 336.0], [153.054794, 127.0], [154.048904, 269.0], [154.061005, 60.0], [167.033905, 999.0], [169.072296, 101.0], [171.013901, 47.0], [178.996399, 78.0], [179.033798, 86.0], [182.021194, 78.0], [196.959503, 55.0], [197.008408, 325.0], [197.045502, 767.0], [197.067505, 817.0], [197.094406, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 118.0268 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337201", "EXTRACTSCAN": "15662", "SCANS": "15662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2j-8970000000-90bbaa44b35c82fd43ab"}, "peaks": [[57.033298, 39.0], [59.012501, 332.0], [68.338097, 67.0], [71.012497, 550.0], [72.991699, 129.0], [73.028198, 151.0], [75.007401, 182.0], [80.963799, 95.0], [83.012703, 43.0], [85.028198, 279.0], [87.007401, 256.0], [89.023102, 280.0], [95.012497, 116.0], [97.028603, 55.0], [99.007797, 62.0], [99.924599, 34.0], [101.023201, 347.0], [103.039101, 34.0], [105.018303, 77.0], [107.0606, 32.0], [113.023201, 587.0], [115.002502, 189.0], [115.038696, 47.0], [115.9198, 52.0], [116.928001, 43.0], [117.018898, 58.0], [119.033699, 91.0], [125.023598, 70.0], [129.018204, 88.0], [131.033798, 101.0], [135.029297, 45.0], [143.033905, 107.0], [147.029205, 53.0], [149.044998, 49.0], [149.070908, 32.0], [155.046005, 83.0], [161.044907, 376.0], [165.040497, 46.0], [177.040298, 41.0], [179.054993, 45.0], [191.056, 64.0], [193.035904, 34.0], [221.067093, 39.0], [233.066803, 51.0], [251.077301, 999.0], [251.116104, 33.0], [279.073303, 65.0], [297.02951, 135.0], [297.083588, 904.0], [297.116486, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 228.0635 Da; putative annotation: N/A; putative formula: C10H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H12:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337202", "EXTRACTSCAN": "15663", "SCANS": "15663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1920000000-ba23fd34433d9ce46445"}, "peaks": [[50.0191, 61.0], [69.240402, 57.0], [72.798401, 70.0], [75.178398, 65.0], [89.363503, 65.0], [94.897598, 78.0], [102.516098, 88.0], [118.629204, 89.0], [138.0327, 87.0], [153.056793, 90.0], [161.707794, 66.0], [165.019897, 257.0], [165.964294, 76.0], [180.043106, 515.0], [182.023697, 125.0], [195.066605, 999.0], [197.045898, 584.0], [210.054596, 186.0], [225.077194, 398.0], [261.135498, 186.0], [353.808685, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,6-tetragalloylglucose (delta mass: 152.0115 Da; putative annotation: N/A; putative formula: C2HN8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337203", "EXTRACTSCAN": "15664", "SCANS": "15664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0921404700-97a6a4b4ba269f93ec7d"}, "peaks": [[100.7537, 14.0], [123.008499, 34.0], [124.016602, 37.0], [125.024002, 101.0], [161.024399, 38.0], [163.041595, 12.0], [166.998505, 41.0], [168.006195, 37.0], [169.013901, 571.0], [173.535095, 319.0], [173.554199, 138.0], [179.034607, 28.0], [193.014999, 17.0], [198.540604, 13.0], [211.024597, 49.0], [221.008102, 25.0], [221.044693, 21.0], [233.046097, 27.0], [235.024506, 36.0], [241.034607, 19.0], [241.258499, 18.0], [271.046204, 15.0], [277.034302, 22.0], [279.051208, 44.0], [285.038513, 18.0], [295.045197, 100.0], [300.999115, 51.0], [313.05661, 191.0], [345.108704, 69.0], [403.068695, 26.0], [443.964111, 14.0], [447.056, 86.0], [449.071014, 40.0], [463.419403, 15.0], [465.067108, 462.0], [465.143799, 22.0], [466.071503, 19.0], [483.075714, 26.0], [573.085999, 45.0], [593.148926, 21.0], [617.077271, 418.0], [617.196777, 17.0], [618.076111, 36.0], [623.194824, 24.0], [635.08783, 148.0], [705.900208, 16.0], [770.168579, 18.0], [787.098572, 999.0], [788.099426, 120.0], [939.107727, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 176.048 Da; putative annotation: N/A; putative formula: C3H8N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:53_b2t4_double_KO:scan:3191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337204", "EXTRACTSCAN": "15665", "SCANS": "15665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0920000000-0a8afed3e8487b62cced"}, "peaks": [[77.210297, 24.0], [77.856697, 21.0], [145.065308, 43.0], [157.052994, 121.0], [170.061401, 42.0], [171.069107, 94.0], [172.076096, 999.0], [186.056595, 113.0], [208.821304, 28.0], [276.139709, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 24.0008 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "186.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:8422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337205", "EXTRACTSCAN": "15666", "SCANS": "15666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0900000000-42e3ab13ef28e7694bbe"}, "peaks": [[116.050598, 455.0], [144.040695, 394.0], [144.045898, 999.0], [149.895096, 388.0], [158.061295, 531.0], [168.873001, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolone (delta mass: 31.9719 Da; putative annotation: N/A; putative formula: S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE60:scan:4221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337206", "EXTRACTSCAN": "15667", "SCANS": "15667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-5900000000-1ce585c244a3ca8fd900"}, "peaks": [[56.2817, 10.0], [57.975201, 654.0], [65.9981, 149.0], [70.9832, 20.0], [80.018501, 10.0], [102.034897, 218.0], [118.966301, 30.0], [119.9692, 13.0], [144.013306, 12.0], [144.045395, 999.0], [175.009903, 15.0], [176.017502, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclo(L-Leu-L-Pip-L-Aoe-D-Phe) (delta mass: 32.0265 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_16:scan:2366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337207", "EXTRACTSCAN": "15668", "SCANS": "15668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0964060000-34b193cd023fcc4900be"}, "peaks": [[85.027901, 22.0], [99.0187, 53.0], [118.065102, 31.0], [127.086502, 273.0], [135.080399, 23.0], [136.075607, 26.0], [137.070999, 41.0], [140.070602, 129.0], [140.106705, 36.0], [146.059998, 69.0], [148.075607, 27.0], [150.055206, 38.0], [150.091293, 56.0], [151.075699, 51.0], [152.070602, 91.0], [152.107101, 26.0], [153.065796, 46.0], [163.086197, 18.0], [166.074707, 22.0], [166.097702, 32.0], [167.081802, 95.0], [168.101898, 249.0], [174.054901, 19.0], [178.086594, 64.0], [179.070206, 53.0], [180.138306, 25.0], [181.061005, 19.0], [184.108398, 200.0], [195.113205, 53.0], [196.096893, 57.0], [203.081894, 23.0], [213.123703, 25.0], [214.123398, 38.0], [215.155304, 19.0], [221.092606, 28.0], [223.108902, 29.0], [223.144806, 392.0], [239.1035, 234.0], [240.171402, 65.0], [242.1185, 164.0], [243.150299, 45.0], [252.171204, 30.0], [259.145111, 111.0], [276.171692, 63.0], [306.182312, 232.0], [324.192902, 622.0], [343.16571, 46.0], [411.239197, 22.0], [567.318909, 999.0], [599.345276, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 188.0841 Da; putative annotation: N/A; putative formula: C5H12N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337208", "EXTRACTSCAN": "15669", "SCANS": "15669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-7932000000-44b631732610e180e7e0"}, "peaks": [[57.033401, 498.0], [59.013, 920.0], [71.012703, 442.0], [72.992104, 999.0], [73.028297, 601.0], [75.0075, 396.0], [85.028198, 356.0], [87.0075, 594.0], [95.0494, 291.0], [97.028397, 357.0], [99.007401, 299.0], [99.0439, 337.0], [101.023499, 242.0], [107.048798, 312.0], [109.0653, 265.0], [111.0439, 277.0], [113.023102, 415.0], [113.059601, 263.0], [121.065201, 340.0], [123.043999, 434.0], [125.022903, 273.0], [125.059799, 300.0], [127.039101, 253.0], [135.079895, 300.0], [137.059601, 421.0], [149.059799, 374.0], [149.095901, 283.0], [161.059692, 341.0], [163.075607, 528.0], [173.059494, 265.0], [173.097504, 293.0], [175.075195, 381.0], [177.054794, 328.0], [177.091202, 302.0], [191.108093, 358.0], [201.091202, 373.0], [205.087097, 357.0], [205.123901, 243.0], [215.106796, 278.0], [222.447998, 722.0], [233.118195, 308.0], [259.132599, 254.0], [277.107513, 400.0], [277.141815, 240.0], [321.09549, 246.0], [321.134308, 392.0], [339.10791, 470.0], [339.145905, 554.0], [365.082611, 314.0], [365.129303, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 96.0211 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E10_NEG:scan:1442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337209", "EXTRACTSCAN": "15670", "SCANS": "15670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9810000000-bd9c67708fcc97373608"}, "peaks": [[59.012501, 559.0], [69.033203, 432.0], [70.846603, 256.0], [71.012299, 368.0], [73.028503, 253.0], [75.007301, 258.0], [77.934196, 156.0], [83.012604, 381.0], [85.028, 429.0], [89.022499, 152.0], [111.007301, 477.0], [113.023102, 288.0], [133.818405, 143.0], [139.002197, 999.0], [141.017899, 230.0], [142.997498, 167.0], [156.003601, 181.0], [169.014099, 248.0], [176.301697, 182.0], [269.269012, 156.0], [289.054596, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 84.0206 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:4373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337210", "EXTRACTSCAN": "15671", "SCANS": "15671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avm-9110000000-a2826d5e08f12644112e"}, "peaks": [[50.845402, 170.0], [59.012501, 999.0], [64.023201, 124.0], [69.412804, 633.0], [69.416901, 323.0], [69.957001, 135.0], [71.012497, 614.0], [73.028, 175.0], [89.022903, 350.0], [96.779404, 340.0], [96.958504, 253.0], [97.028297, 168.0], [101.022903, 276.0], [111.573799, 141.0], [112.755302, 148.0], [156.569305, 158.0], [211.458801, 131.0], [224.147293, 149.0], [293.139313, 190.0], [293.177399, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 616.3867 Da; putative annotation: N/A; putative formula: C30H56N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_GC9_01_8420:scan:370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337211", "EXTRACTSCAN": "15672", "SCANS": "15672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000030-0984df9bc7644189f8cd"}, "peaks": [[70.429802, 16.0], [89.020203, 22.0], [102.122101, 16.0], [103.000801, 15.0], [112.603203, 12.0], [113.023003, 191.0], [117.012901, 16.0], [131.033203, 110.0], [133.013199, 65.0], [157.008194, 30.0], [175.028793, 36.0], [193.033493, 999.0], [194.038803, 16.0], [399.730286, 21.0], [469.335785, 13.0], [470.329102, 12.0], [494.317688, 16.0], [539.307373, 14.0], [583.355225, 16.0], [584.376221, 12.0], [608.302429, 11.0], [623.399719, 17.0], [633.36853, 10.0], [645.373474, 15.0], [646.379822, 16.0], [647.373779, 12.0], [677.372192, 39.0], [678.357788, 11.0], [807.432373, 66.0], [808.417786, 73.0], [809.31488, 11.0], [809.399902, 484.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 40.0 eV (delta mass: 177.7847 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.909000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337212", "EXTRACTSCAN": "15673", "SCANS": "15673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-8901000000-9a56ad721ba20127ee5f"}, "peaks": [[57.109501, 15.0], [58.9916, 111.0], [59.013901, 545.0], [60.984699, 21.0], [60.987202, 231.0], [66.896896, 15.0], [68.991997, 29.0], [68.995796, 921.0], [68.9991, 13.0], [68.999802, 24.0], [69.034401, 18.0], [71.013901, 273.0], [73.029503, 67.0], [80.363503, 16.0], [81.034599, 26.0], [83.013802, 22.0], [85.029503, 71.0], [87.008499, 24.0], [89.024498, 193.0], [91.459503, 85.0], [95.013901, 30.0], [101.024597, 143.0], [112.9776, 27.0], [112.985703, 999.0], [112.993797, 32.0], [113.024597, 67.0], [119.034897, 115.0], [121.5728, 17.0], [125.024002, 26.0], [143.0354, 36.0], [152.978394, 194.0], [154.973907, 576.0], [161.0457, 60.0], [163.061401, 110.0], [167.107803, 292.0], [179.056, 100.0], [181.123398, 37.0], [187.077301, 21.0], [191.107803, 35.0], [248.9608, 198.0], [325.114594, 306.0], [363.968109, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Olivetolcarboxylic acid (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-7_neg_1:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337213", "EXTRACTSCAN": "15674", "SCANS": "15674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-1690000000-115c6d453aa704cff2fa"}, "peaks": [[55.773399, 15.0], [59.012798, 242.0], [71.012604, 24.0], [73.145699, 11.0], [84.631203, 11.0], [117.648697, 12.0], [122.036598, 77.0], [125.059601, 88.0], [125.096298, 31.0], [127.075203, 41.0], [129.356094, 11.0], [137.096405, 90.0], [139.075195, 16.0], [139.1138, 12.0], [141.054596, 46.0], [151.075699, 446.0], [151.089493, 19.0], [151.113098, 14.0], [153.0914, 16.0], [153.127899, 19.0], [155.1073, 66.0], [160.841293, 35.0], [162.837204, 30.0], [169.086304, 47.0], [179.107193, 228.0], [181.087601, 21.0], [197.081802, 98.0], [197.116898, 78.0], [199.097595, 53.0], [219.110397, 72.0], [223.097305, 964.0], [240.871704, 15.0], [241.108093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 309.1578 Da; putative annotation: N/A; putative formula: C16H23NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C4:scan:1105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337214", "EXTRACTSCAN": "15675", "SCANS": "15675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-9800300000-aa6344f2d00e6482fb17"}, "peaks": [[54.061001, 118.0], [57.0994, 126.0], [58.297699, 148.0], [59.0131, 238.0], [61.987701, 184.0], [63.257599, 160.0], [71.013298, 642.0], [85.028999, 217.0], [89.024101, 380.0], [99.0084, 203.0], [100.310204, 159.0], [101.0242, 509.0], [113.0243, 459.0], [113.048302, 165.0], [156.083099, 151.0], [161.0457, 574.0], [187.099106, 181.0], [279.910614, 160.0], [445.207306, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOATE\"\" (delta mass: 283.1138 Da; putative annotation: N/A; putative formula: C8H21N5O2S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1043:scan:1998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337215", "EXTRACTSCAN": "15676", "SCANS": "15676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1900300000-f5d5a945cd6632ff6248"}, "peaks": [[93.034599, 268.0], [93.038101, 11.0], [94.037903, 117.0], [108.021698, 67.0], [109.029503, 439.0], [109.033997, 17.0], [109.036003, 12.0], [110.032898, 190.0], [121.029602, 21.0], [123.008797, 10.0], [125.024498, 11.0], [137.024399, 480.0], [137.030594, 15.0], [137.033707, 11.0], [138.027802, 260.0], [152.011597, 126.0], [153.019302, 486.0], [154.022705, 277.0], [202.078796, 32.0], [297.061798, 23.0], [298.065094, 38.0], [315.072296, 42.0], [316.075714, 80.0], [390.127686, 23.0], [436.096588, 999.0], [436.127502, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Protocatechuic aldehyde - 40.0 eV (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337216", "EXTRACTSCAN": "15677", "SCANS": "15677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0900000000-f839b3da64919aa18261"}, "peaks": [[81.0382, 14.0], [93.033997, 24.0], [107.049103, 40.0], [107.6791, 20.0], [108.022102, 437.0], [109.030998, 24.0], [121.027603, 70.0], [121.6493, 32.0], [122.037201, 999.0], [123.044601, 424.0], [133.029495, 18.0], [133.623505, 18.0], [134.036896, 579.0], [135.045105, 472.0], [136.016403, 84.0], [137.024094, 490.0], [138.029404, 12.0], [151.038895, 109.0], [179.033493, 64.0], [197.045593, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 228.0409 Da; putative annotation: N/A; putative formula: C7H9N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_15_11:scan:10689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337217", "EXTRACTSCAN": "15678", "SCANS": "15678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvr-8910000000-1b46c25c594490d9205b"}, "peaks": [[53.658298, 164.0], [56.379398, 133.0], [59.012501, 389.0], [61.720798, 148.0], [64.447304, 174.0], [67.2901, 711.0], [67.292, 676.0], [71.012497, 325.0], [80.513496, 161.0], [89.023102, 999.0], [90.026604, 288.0], [90.577301, 161.0], [100.0392, 711.0], [101.023003, 181.0], [101.042603, 189.0], [113.023399, 159.0], [114.026703, 218.0], [119.034302, 175.0], [128.034393, 787.0], [129.037796, 362.0], [132.037292, 213.0], [132.439301, 148.0], [142.050293, 212.0], [153.127701, 182.0], [153.403503, 171.0], [154.850998, 167.0], [166.966904, 167.0], [179.055496, 269.0], [180.059494, 231.0], [214.009995, 168.0], [249.537094, 175.0], [269.172913, 166.0], [275.779694, 189.0], [277.687286, 198.0], [348.797913, 167.0], [362.001801, 181.0], [400.875305, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-(1,3-Benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl)-3-hydroxypropyl hexopyranoside (delta mass: 504.0418 Da; putative annotation: N/A; putative formula: C21H20N4O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:13932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337218", "EXTRACTSCAN": "15679", "SCANS": "15679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2420090000-52f879b8763bc934233f"}, "peaks": [[71.013802, 62.0], [73.0298, 12.0], [81.342796, 10.0], [85.029404, 10.0], [87.009201, 30.0], [87.265099, 10.0], [89.024696, 127.0], [101.024597, 115.0], [113.024597, 78.0], [115.899399, 11.0], [119.0355, 34.0], [131.035095, 18.0], [141.019394, 11.0], [143.035904, 20.0], [161.047195, 48.0], [179.056396, 185.0], [184.987503, 10.0], [221.066803, 207.0], [243.142502, 12.0], [263.078705, 13.0], [281.092102, 11.0], [323.096405, 18.0], [341.112488, 27.0], [503.162994, 999.0], [503.293304, 17.0], [504.166809, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 203.1167 Da; putative annotation: N/A; putative formula: C10H21NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:3687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337219", "EXTRACTSCAN": "15680", "SCANS": "15680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9700000000-17d18ff93e22a6c5b418"}, "peaks": [[44.999298, 106.0], [58.036999, 91.0], [59.009899, 999.0], [60.087898, 91.0], [71.011803, 213.0], [72.992599, 91.0], [85.029999, 319.0], [89.021797, 319.0], [95.014801, 91.0], [99.008003, 91.0], [101.024902, 213.0], [112.690598, 91.0], [113.022003, 426.0], [119.031303, 213.0], [126.026299, 91.0], [131.032196, 106.0], [141.014099, 91.0], [149.042404, 91.0], [159.031998, 106.0], [171.026901, 91.0], [173.045395, 91.0], [179.053207, 319.0], [232.035995, 91.0], [248.972305, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 293.1125 Da; putative annotation: N/A; putative formula: C12H15N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337220", "EXTRACTSCAN": "15681", "SCANS": "15681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-6910000000-9e8477056bfc2ddf5549"}, "peaks": [[55.017502, 14.0], [58.028301, 11.0], [59.012501, 143.0], [71.012497, 178.0], [73.028099, 191.0], [81.033302, 13.0], [83.012497, 204.0], [85.028, 11.0], [87.0075, 82.0], [89.023102, 916.0], [92.660797, 21.0], [95.012802, 13.0], [97.028198, 158.0], [100.039101, 155.0], [101.023201, 999.0], [112.039299, 11.0], [113.023399, 74.0], [115.039001, 63.0], [119.033798, 246.0], [125.0233, 36.0], [128.034393, 10.0], [140.034393, 66.0], [142.050003, 266.0], [143.033905, 62.0], [158.977707, 14.0], [160.060806, 36.0], [161.0448, 489.0], [174.956299, 11.0], [202.072006, 102.0], [220.082703, 31.0], [262.093994, 370.0], [272.986908, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 112.0117 Da; putative annotation: N/A; putative formula: CN6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:7257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337221", "EXTRACTSCAN": "15682", "SCANS": "15682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3691000000-273348de6871aeda8814"}, "peaks": [[59.012299, 141.0], [78.957603, 11.0], [89.022797, 295.0], [96.967697, 12.0], [117.069298, 49.0], [124.005302, 12.0], [130.064407, 81.0], [132.080002, 15.0], [144.064697, 234.0], [160.074905, 429.0], [161.077896, 10.0], [168.041199, 19.0], [187.078003, 12.0], [204.064606, 999.0], [205.067993, 32.0], [229.153397, 23.0], [234.974792, 24.0], [242.078201, 117.0], [284.083588, 21.0], [316.079498, 165.0], [316.120514, 36.0], [316.172211, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 11.015 Da; putative annotation: N/A; putative formula: CHNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:4:scan:696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337222", "EXTRACTSCAN": "15683", "SCANS": "15683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9500000000-3488d34c26492e15b5f2"}, "peaks": [[70.029999, 174.0], [71.014099, 556.0], [72.0457, 57.0], [72.769402, 10.0], [72.9935, 74.0], [73.0298, 234.0], [74.025101, 999.0], [75.009201, 24.0], [81.035004, 151.0], [83.014397, 155.0], [84.022202, 26.0], [84.364304, 13.0], [85.030098, 733.0], [87.009399, 220.0], [88.041397, 16.0], [88.1203, 11.0], [89.025002, 150.0], [95.014801, 72.0], [97.030403, 104.0], [98.025703, 283.0], [98.062401, 45.0], [98.3255, 12.0], [98.864502, 13.0], [99.045998, 131.0], [100.041603, 49.0], [101.025597, 241.0], [103.990501, 11.0], [113.025703, 179.0], [114.021103, 46.0], [114.057098, 246.0], [115.041199, 14.0], [116.036598, 343.0], [118.052101, 87.0], [118.153, 12.0], [130.257706, 12.0], [131.0354, 478.0], [131.985306, 15.0], [142.050995, 51.0], [143.034607, 21.0], [148.360794, 12.0], [160.039993, 155.0], [160.060501, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 662.4041 Da; putative annotation: N/A; putative formula: C38H62O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337223", "EXTRACTSCAN": "15684", "SCANS": "15684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n29-8941000000-867b85a2ea87634cbb18"}, "peaks": [[59.012798, 543.0], [59.322498, 111.0], [60.926399, 120.0], [71.013, 296.0], [85.028503, 234.0], [89.023399, 214.0], [95.5783, 107.0], [96.618698, 102.0], [101.023697, 488.0], [104.957199, 105.0], [113.023499, 244.0], [122.544998, 101.0], [137.934006, 109.0], [138.959503, 107.0], [141.793701, 121.0], [143.033295, 180.0], [161.0448, 306.0], [178.100098, 128.0], [218.250107, 999.0], [303.130493, 185.0], [303.164398, 122.0], [532.762329, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 506.3494 Da; putative annotation: N/A; putative formula: C26H47N6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337224", "EXTRACTSCAN": "15685", "SCANS": "15685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4301029000-5be9f0fc853ab6b571c1"}, "peaks": [[58.149799, 15.0], [59.014099, 151.0], [71.014297, 111.0], [73.029602, 35.0], [76.156601, 55.0], [83.014397, 18.0], [85.0299, 49.0], [89.024803, 75.0], [101.024597, 152.0], [102.025703, 11.0], [111.009697, 17.0], [113.024597, 59.0], [119.035301, 51.0], [137.714798, 13.0], [161.048294, 24.0], [170.681396, 12.0], [359.277802, 17.0], [361.296204, 123.0], [523.352173, 303.0], [685.40509, 999.0], [685.85083, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-4-(Carboxymethyl)-2-(hexopyranosyloxy)-3-(2-(((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)ethylidene)-3,4-dihydro-2H-pyran-5-carboxylic acid (delta mass: 552.1472 Da; putative annotation: N/A; putative formula: C31H36O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_GA11_01_3026:scan:201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337225", "EXTRACTSCAN": "15686", "SCANS": "15686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-0901020000-9869b5e1ae3c3f8ef681"}, "peaks": [[89.024902, 26.0], [101.0242, 52.0], [107.053497, 43.0], [113.023003, 74.0], [119.0494, 492.0], [121.027802, 46.0], [121.064201, 24.0], [133.075104, 37.0], [135.045105, 30.0], [135.082108, 16.0], [137.022903, 28.0], [137.060806, 999.0], [138.059097, 65.0], [139.000107, 127.0], [140.008102, 19.0], [145.026794, 76.0], [149.042099, 26.0], [149.059204, 28.0], [151.076797, 22.0], [161.054703, 39.0], [163.039001, 953.0], [164.045502, 81.0], [165.017197, 48.0], [166.062103, 17.0], [179.059601, 125.0], [181.049301, 82.0], [187.033707, 27.0], [193.089493, 17.0], [197.078796, 35.0], [207.030899, 39.0], [221.095901, 19.0], [223.0634, 59.0], [225.0466, 90.0], [257.076599, 23.0], [283.093414, 38.0], [284.104889, 23.0], [285.077301, 38.0], [324.045288, 16.0], [326.809692, 16.0], [327.088287, 53.0], [339.069885, 15.0], [343.1026, 367.0], [344.115387, 27.0], [345.104706, 18.0], [371.068298, 104.0], [372.084503, 30.0], [387.094604, 113.0], [551.138977, 923.0], [552.144775, 145.0], [553.155884, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 102.0318 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_28b_NEG:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337226", "EXTRACTSCAN": "15687", "SCANS": "15687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9440000000-b941fcddd7c14c03da45"}, "peaks": [[55.020699, 88.0], [57.0336, 145.0], [59.012798, 259.0], [59.576, 78.0], [69.033699, 146.0], [71.012802, 193.0], [73.028603, 176.0], [75.008102, 104.0], [77.208099, 85.0], [80.915901, 200.0], [80.964302, 327.0], [83.012703, 107.0], [85.028397, 390.0], [87.007797, 999.0], [95.0121, 87.0], [96.959099, 458.0], [97.028801, 150.0], [97.202904, 68.0], [99.0439, 111.0], [101.023399, 314.0], [109.028397, 138.0], [109.616203, 72.0], [111.007698, 188.0], [113.023598, 94.0], [125.022903, 117.0], [126.9039, 275.0], [127.039001, 88.0], [129.018402, 200.0], [148.087906, 68.0], [151.602203, 89.0], [177.128098, 133.0], [178.086899, 87.0], [184.858597, 123.0], [185.100006, 85.0], [218.892593, 108.0], [219.348801, 488.0], [221.154007, 102.0], [224.059296, 82.0], [240.569305, 89.0], [250.828995, 82.0], [265.092285, 755.0], [265.146515, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 236.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S075:scan:15881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337227", "EXTRACTSCAN": "15688", "SCANS": "15688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0300900000-7ade95722808ac31e1eb"}, "peaks": [[101.025398, 61.0], [103.004997, 65.0], [113.024498, 163.0], [131.037506, 63.0], [150.040298, 40.0], [157.019302, 32.0], [172.080093, 51.0], [175.024796, 47.0], [193.036499, 999.0], [194.0383, 69.0], [253.135803, 31.0], [257.13681, 31.0], [257.175293, 31.0], [295.093811, 33.0], [361.144989, 37.0], [377.099701, 38.0], [383.155609, 94.0], [385.158813, 38.0], [387.203613, 51.0], [391.1026, 51.0], [393.057495, 51.0], [423.119995, 93.0], [423.151215, 133.0], [423.181091, 79.0], [423.24411, 119.0], [424.098602, 40.0], [424.158813, 86.0], [424.898987, 40.0], [425.080994, 53.0], [425.117188, 100.0], [425.179901, 463.0], [426.15451, 60.0], [426.190002, 146.0], [426.219208, 40.0], [427.099487, 60.0], [427.155304, 302.0], [427.196594, 839.0], [428.102692, 81.0], [428.194214, 181.0], [429.151306, 109.0], [429.179413, 633.0], [429.203888, 551.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Untitled CollisionEnergy:205060 (delta mass: 3.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S009:scan:14145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337228", "EXTRACTSCAN": "15689", "SCANS": "15689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-1238795828cf5b1fac75"}, "peaks": [[131.034393, 238.0], [137.107101, 182.0], [159.019699, 97.0], [159.032394, 98.0], [159.041901, 392.0], [173.115204, 205.0], [174.057205, 999.0], [175.024704, 275.0], [175.063004, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 362.0799 Da; putative annotation: N/A; putative formula: C22H18OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_55:scan:467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337229", "EXTRACTSCAN": "15690", "SCANS": "15690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nvi-8900000000-e19fd7b3b3ab6758cc9f"}, "peaks": [[51.6595, 218.0], [59.011101, 249.0], [59.014301, 797.0], [61.133301, 197.0], [71.011703, 220.0], [71.015297, 371.0], [73.031303, 639.0], [89.0224, 579.0], [89.028297, 268.0], [96.244698, 202.0], [97.032402, 300.0], [101.027298, 964.0], [113.0243, 482.0], [143.028595, 289.0], [143.039093, 316.0], [148.355896, 198.0], [161.045105, 999.0], [171.348999, 218.0], [178.244507, 320.0], [179.053894, 711.0], [221.077698, 439.0], [334.513611, 206.0], [382.118988, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID CollisionEnergy:205060 (delta mass: 88.018 Da; putative annotation: N/A; putative formula: C4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-1_neg:scan:2767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337230", "EXTRACTSCAN": "15691", "SCANS": "15691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-0900000000-bee992a2a1b709989bc6"}, "peaks": [[89.025703, 13.0], [92.024803, 20.0], [94.716202, 14.0], [95.013, 241.0], [107.052597, 33.0], [123.008102, 599.0], [138.029694, 137.0], [139.007904, 33.0], [153.058105, 26.0], [166.998703, 469.0], [181.0177, 29.0], [182.020706, 999.0], [196.417007, 30.0], [197.046707, 875.0], [223.004593, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Danthron (delta mass: 97.9982 Da; putative annotation: N/A; putative formula: H-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_503:scan:7775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337231", "EXTRACTSCAN": "15692", "SCANS": "15692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-2980000000-967a94155da8bac13f79"}, "peaks": [[53.465302, 29.0], [55.8909, 30.0], [57.413601, 35.0], [57.9534, 34.0], [58.370899, 29.0], [65.002701, 33.0], [79.956902, 44.0], [91.018997, 92.0], [91.910599, 110.0], [93.034401, 67.0], [108.611801, 34.0], [112.590599, 38.0], [122.101097, 36.0], [137.039795, 124.0], [139.055206, 105.0], [154.042297, 113.0], [155.050903, 47.0], [167.050201, 332.0], [179.714294, 35.0], [182.037598, 281.0], [183.045197, 284.0], [195.045197, 251.0], [210.0327, 69.0], [211.040298, 999.0], [223.040604, 63.0], [239.0354, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 2.4286 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S092:scan:15238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337232", "EXTRACTSCAN": "15693", "SCANS": "15693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-0890000000-fd12404865ea4a0ed263"}, "peaks": [[117.034302, 154.0], [119.050301, 999.0], [119.058701, 78.0], [120.0569, 78.0], [132.039398, 122.0], [199.106705, 150.0], [201.022995, 149.0], [201.111298, 50.0], [203.075104, 453.0], [203.128494, 451.0], [205.052902, 202.0], [205.108994, 202.0], [205.444, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 180.3963 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S035:scan:10744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337233", "EXTRACTSCAN": "15694", "SCANS": "15694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0780900000-fed1b2bf93ca3c127f02"}, "peaks": [[109.039001, 99.0], [111.0439, 33.0], [113.023598, 146.0], [127.052101, 145.0], [129.034897, 36.0], [145.060196, 324.0], [146.070206, 19.0], [151.004593, 53.0], [175.025604, 209.0], [178.0186, 84.0], [181.041397, 53.0], [182.044601, 32.0], [193.032806, 55.0], [203.006195, 79.0], [212.002396, 17.0], [263.104614, 999.0], [264.105591, 179.0], [265.102112, 26.0], [271.153412, 39.0], [284.077606, 40.0], [437.12619, 83.0], [437.751099, 33.0], [438.111786, 83.0], [438.145203, 17.0], [438.157715, 50.0], [439.134796, 592.0], [440.14621, 248.0], [441.096191, 100.0], [441.133911, 124.0], [441.15451, 100.0], [442.124908, 33.0], [442.165009, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetyl-2-hydroxybenzoic acid (delta mass: 72.0589 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Lo.pe._2-A,1_01_16840:scan:845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337234", "EXTRACTSCAN": "15695", "SCANS": "15695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r9-2910000000-cff348332cacc5b7e135"}, "peaks": [[45.063702, 90.0], [49.104301, 96.0], [57.007702, 110.0], [59.709099, 72.0], [66.6903, 76.0], [74.649902, 69.0], [75.948196, 121.0], [76.126099, 127.0], [76.528603, 72.0], [93.034401, 107.0], [99.580498, 148.0], [107.049896, 599.0], [118.8312, 79.0], [119.047897, 158.0], [120.046898, 131.0], [121.032402, 334.0], [135.046204, 458.0], [136.052795, 100.0], [136.8936, 145.0], [137.081802, 107.0], [141.0858, 131.0], [154.245102, 90.0], [155.469894, 69.0], [164.013306, 76.0], [165.025696, 441.0], [173.061005, 117.0], [177.569702, 86.0], [178.746902, 69.0], [179.035599, 999.0], [180.042404, 96.0], [181.047501, 372.0], [189.134903, 127.0], [190.025406, 72.0], [202.1194, 103.0], [205.078201, 114.0], [207.085098, 121.0], [207.135605, 134.0], [211.073502, 79.0], [220.323807, 83.0], [233.078705, 90.0], [251.118607, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 25.9791 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:2438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337235", "EXTRACTSCAN": "15696", "SCANS": "15696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6900000000-93ad76b3480a52580241"}, "peaks": [[51.396198, 11.0], [57.033901, 70.0], [58.005199, 46.0], [59.013199, 416.0], [60.992298, 11.0], [69.033997, 114.0], [71.013298, 219.0], [72.992599, 128.0], [73.028999, 35.0], [75.008202, 24.0], [83.013397, 107.0], [85.029099, 165.0], [85.065697, 18.0], [87.0084, 235.0], [88.7472, 11.0], [95.013603, 26.0], [99.008003, 15.0], [101.0242, 34.0], [103.003502, 71.0], [103.040298, 18.0], [108.318604, 13.0], [111.008797, 38.0], [111.045097, 29.0], [113.024597, 51.0], [113.060799, 24.0], [115.003502, 153.0], [115.039803, 51.0], [117.019096, 69.0], [118.349998, 14.0], [127.0037, 20.0], [129.019302, 82.0], [131.034897, 556.0], [131.071198, 22.0], [147.029099, 17.0], [156.945404, 11.0], [157.014603, 20.0], [157.050003, 25.0], [175.025803, 121.0], [175.061096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 176.1053 Da; putative annotation: N/A; putative formula: C8H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337236", "EXTRACTSCAN": "15697", "SCANS": "15697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9512000000-1be39d614091ea1ae484"}, "peaks": [[55.017799, 89.0], [57.0336, 113.0], [59.012901, 692.0], [61.527901, 68.0], [69.033302, 82.0], [71.012901, 628.0], [72.991997, 239.0], [73.028503, 230.0], [75.007698, 409.0], [78.918297, 75.0], [81.033501, 91.0], [82.005203, 72.0], [83.012802, 151.0], [85.028503, 699.0], [87.007698, 586.0], [89.023499, 538.0], [94.923897, 303.0], [95.013199, 91.0], [96.959099, 149.0], [97.028503, 183.0], [98.579803, 69.0], [99.007599, 245.0], [99.044098, 113.0], [101.023399, 400.0], [111.008003, 97.0], [111.9543, 81.0], [113.023499, 999.0], [117.017998, 101.0], [129.018494, 358.0], [129.054306, 85.0], [131.033997, 157.0], [138.055603, 68.0], [143.033798, 133.0], [145.049698, 76.0], [175.023895, 260.0], [177.076797, 160.0], [179.055206, 185.0], [189.041397, 84.0], [191.055893, 86.0], [193.071899, 467.0], [205.262299, 72.0], [222.197205, 237.0], [247.130203, 152.0], [251.076401, 226.0], [309.118805, 84.0], [311.097107, 150.0], [331.147705, 181.0], [333.077789, 110.0], [369.100586, 867.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 263.0183 Da; putative annotation: N/A; putative formula: C3H5N9O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:2112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337237", "EXTRACTSCAN": "15698", "SCANS": "15698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-9261000000-2586b3245b6e94858844"}, "peaks": [[78.958504, 968.0], [96.9692, 915.0], [120.969398, 16.0], [128.035294, 28.0], [138.055298, 14.0], [138.979996, 60.0], [150.979797, 123.0], [158.925003, 166.0], [164.035004, 77.0], [176.935593, 88.0], [182.045593, 20.0], [223.000702, 92.0], [241.011597, 999.0], [244.001404, 25.0], [259.022308, 89.0], [262.011902, 62.0], [280.022491, 187.0], [320.977905, 203.0], [341.977386, 40.0], [352.043488, 20.0], [406.052795, 14.0], [424.062714, 16.0], [442.075806, 13.0], [522.040283, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 194.0038 Da; putative annotation: N/A; putative formula: C9H6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:4090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337238", "EXTRACTSCAN": "15699", "SCANS": "15699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-3900000000-f1cf5f6dd694f6192ec1"}, "peaks": [[57.033199, 25.0], [59.0126, 51.0], [60.991699, 16.0], [67.017403, 79.0], [69.033096, 21.0], [71.012398, 69.0], [79.956001, 77.0], [81.033203, 15.0], [83.048599, 19.0], [85.028198, 52.0], [87.007202, 72.0], [91.803001, 11.0], [93.028603, 10.0], [93.033096, 508.0], [95.012802, 16.0], [97.028297, 11.0], [99.007103, 21.0], [109.028198, 12.0], [111.043701, 102.0], [113.023003, 52.0], [129.018204, 10.0], [134.036102, 386.0], [137.022995, 75.0], [149.059494, 40.0], [151.038895, 242.0], [155.033905, 74.0], [173.044601, 999.0], [178.026703, 16.0], [191.034302, 35.0], [191.055099, 213.0], [191.070908, 160.0], [193.049896, 207.0], [209.445602, 10.0], [228.078003, 15.0], [287.092194, 84.0], [322.033203, 10.0], [367.049011, 90.0], [367.101898, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6,7-trimethoxy-4H-chromen-4-one (delta mass: 79.9567 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337239", "EXTRACTSCAN": "15700", "SCANS": "15700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0109000000-06049c171861123fb69b"}, "peaks": [[52.194599, 11.0], [56.543999, 10.0], [58.0975, 12.0], [58.9123, 12.0], [59.0126, 29.0], [71.012299, 27.0], [72.219803, 13.0], [72.991699, 46.0], [75.007301, 18.0], [79.150398, 13.0], [85.027802, 29.0], [87.447403, 16.0], [91.806702, 21.0], [109.028198, 21.0], [113.023102, 34.0], [119.788101, 14.0], [129.089996, 16.0], [133.012604, 20.0], [133.028198, 87.0], [133.437698, 15.0], [141.016907, 16.0], [154.995193, 29.0], [155.610107, 14.0], [174.242294, 17.0], [183.102005, 16.0], [186.524994, 20.0], [207.029099, 19.0], [225.111801, 17.0], [285.00531, 102.0], [297.042114, 27.0], [299.012909, 15.0], [300.025513, 52.0], [307.094788, 16.0], [312.997498, 16.0], [315.051514, 70.0], [325.034393, 48.0], [328.022095, 178.0], [329.065704, 26.0], [343.045013, 999.0], [357.062714, 29.0], [358.069092, 178.0], [373.092102, 731.0], [453.049896, 88.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 71.9848 Da; putative annotation: N/A; putative formula: C2O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337240", "EXTRACTSCAN": "15701", "SCANS": "15701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0900000000-ead076c8505f79095909"}, "peaks": [[68.994904, 45.0], [71.013, 10.0], [82.029404, 31.0], [89.024101, 60.0], [95.013397, 15.0], [109.029297, 125.0], [112.985603, 106.0], [113.024498, 13.0], [113.061096, 106.0], [121.029198, 118.0], [123.008301, 356.0], [123.015999, 13.0], [124.0159, 11.0], [131.012497, 70.0], [135.044495, 12.0], [136.016907, 56.0], [137.024902, 40.0], [137.059906, 31.0], [138.033005, 989.0], [138.043793, 17.0], [139.039902, 35.0], [151.003799, 189.0], [151.040802, 35.0], [153.055603, 999.0], [157.051193, 34.0], [163.039993, 47.0], [164.011902, 17.0], [166.026398, 148.0], [179.034805, 12.0], [181.0513, 47.0], [181.097504, 47.0], [192.006104, 11.0], [207.029205, 70.0], [225.041199, 77.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 420.2365 Da; putative annotation: N/A; putative formula: C23H37N2OPS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337241", "EXTRACTSCAN": "15702", "SCANS": "15702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7901050000-2ad9fbc8a5e2ecfc36fb"}, "peaks": [[53.831001, 64.0], [59.012501, 271.0], [71.012604, 503.0], [71.9011, 70.0], [73.028198, 215.0], [83.012703, 154.0], [85.028297, 316.0], [89.023201, 250.0], [101.023201, 609.0], [113.023399, 347.0], [125.023598, 96.0], [151.037598, 79.0], [161.044693, 306.0], [174.955002, 460.0], [178.724594, 96.0], [193.983398, 97.0], [242.943298, 88.0], [317.26239, 82.0], [324.741486, 81.0], [373.223602, 163.0], [476.863007, 99.0], [502.048492, 81.0], [535.275696, 999.0], [536.277283, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:1 (delta mass: 257.0894 Da; putative annotation: N/A; putative formula: C11H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "820.594000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_D_Hilic_Neg:scan:4431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337242", "EXTRACTSCAN": "15703", "SCANS": "15703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0960030000-cecee3164e469f1ad5fc"}, "peaks": [[98.292999, 30.0], [99.117401, 31.0], [102.5495, 39.0], [104.280998, 30.0], [104.346901, 37.0], [104.400101, 33.0], [109.192398, 32.0], [112.432404, 37.0], [114.485497, 35.0], [117.896896, 37.0], [147.269104, 58.0], [147.287796, 80.0], [147.297302, 90.0], [147.306503, 155.0], [147.3172, 121.0], [147.326599, 75.0], [147.336304, 59.0], [147.344299, 50.0], [150.581604, 57.0], [155.208298, 58.0], [155.872101, 56.0], [158.130798, 42.0], [162.863693, 52.0], [173.400208, 86.0], [173.4095, 296.0], [281.247101, 999.0], [282.755005, 59.0], [299.257812, 93.0], [329.717896, 60.0], [349.064789, 56.0], [435.211304, 62.0], [563.502075, 602.0], [677.200928, 66.0], [684.435425, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 356.2045 Da; putative annotation: N/A; putative formula: C18H33N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337243", "EXTRACTSCAN": "15704", "SCANS": "15704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0209102000-157639cdc4301ba722e3"}, "peaks": [[59.0149, 26.0], [71.014702, 14.0], [89.026299, 47.0], [101.023399, 24.0], [113.023201, 31.0], [119.035202, 56.0], [119.051102, 10.0], [131.031799, 42.0], [143.033005, 23.0], [149.045197, 53.0], [161.044907, 67.0], [162.049301, 12.0], [179.053802, 124.0], [193.121506, 65.0], [197.044403, 14.0], [216.114197, 31.0], [260.096405, 65.0], [281.08551, 16.0], [316.176392, 11.0], [323.091614, 29.0], [341.10849, 630.0], [342.104309, 12.0], [342.126495, 18.0], [355.18399, 18.0], [367.100708, 25.0], [368.10199, 37.0], [373.1521, 51.0], [373.187286, 999.0], [374.181305, 104.0], [387.203613, 79.0], [389.070587, 32.0], [415.198608, 189.0], [416.19931, 20.0], [436.2323, 13.0], [443.227386, 20.0], [475.219513, 28.0], [535.246582, 30.0], [583.098022, 23.0], [697.244019, 34.0], [697.277527, 140.0], [697.309875, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate (delta mass: 206.0788 Da; putative annotation: N/A; putative formula: C8H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-2-E128_IR002__248:scan:1680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337244", "EXTRACTSCAN": "15705", "SCANS": "15705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9410000000-d4f9e6cd93262c671a13"}, "peaks": [[52.1134, 90.0], [59.012001, 999.0], [59.229401, 97.0], [63.0788, 93.0], [71.0121, 969.0], [73.027802, 455.0], [79.687798, 104.0], [83.0121, 227.0], [85.027901, 452.0], [101.022797, 758.0], [113.023102, 525.0], [118.031898, 124.0], [147.444397, 107.0], [161.044495, 173.0], [164.450806, 104.0], [237.438202, 96.0], [269.102692, 433.0], [415.160004, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A4_693:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337245", "EXTRACTSCAN": "15706", "SCANS": "15706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9200000000-000a29798ea23657be69"}, "peaks": [[51.461399, 118.0], [54.320499, 112.0], [56.550201, 126.0], [59.013199, 999.0], [70.661499, 120.0], [71.013298, 589.0], [87.390602, 150.0], [89.0243, 946.0], [95.417503, 146.0], [113.024902, 164.0], [133.404099, 191.0], [137.739807, 135.0], [141.016495, 141.0], [179.056, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C5_Hilic_neg:scan:1392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337246", "EXTRACTSCAN": "15707", "SCANS": "15707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-9400000000-584a96937630ee1ad9d0"}, "peaks": [[61.988201, 259.0], [64.008499, 24.0], [65.014503, 250.0], [65.997101, 634.0], [66.012604, 162.0], [67.002098, 49.0], [67.033096, 147.0], [68.014198, 263.0], [71.013199, 50.0], [76.970398, 70.0], [77.019699, 88.0], [77.040497, 999.0], [79.026299, 36.0], [81.0075, 54.0], [82.031197, 72.0], [82.039803, 127.0], [83.026199, 300.0], [84.012802, 37.0], [90.012398, 57.0], [92.011299, 259.0], [93.008598, 29.0], [93.016998, 19.0], [93.033897, 135.0], [93.044701, 96.0], [94.031097, 203.0], [94.046303, 97.0], [97.038696, 177.0], [98.015503, 59.0], [99.023804, 40.0], [107.0121, 21.0], [108.034897, 42.0], [110.024498, 209.0], [111.014, 63.0], [119.0214, 163.0], [120.020203, 88.0], [121.032204, 384.0], [121.054298, 22.0], [122.039299, 132.0], [123.016296, 177.0], [123.031898, 22.0], [124.047096, 200.0], [134.032806, 92.0], [135.025406, 23.0], [138.019806, 47.0], [138.029007, 129.0], [147.013397, 48.0], [149.014603, 171.0], [150.029205, 24.0], [165.032196, 26.0], [165.047607, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 25.0312 Da; putative annotation: N/A; putative formula: C2H3NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN02_NEGATIVE:scan:646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337247", "EXTRACTSCAN": "15708", "SCANS": "15708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-5930000000-391081ce42f9d309a041"}, "peaks": [[58.0284, 146.0], [59.012501, 903.0], [66.008301, 39.0], [70.028603, 64.0], [71.012398, 187.0], [79.955803, 35.0], [84.043999, 54.0], [85.028099, 103.0], [85.206001, 35.0], [86.006699, 31.0], [93.019897, 35.0], [96.044197, 176.0], [98.059601, 83.0], [100.039101, 69.0], [110.696899, 32.0], [114.054703, 389.0], [119.035103, 117.0], [124.039101, 273.0], [126.055, 245.0], [128.719894, 34.0], [138.054901, 266.0], [144.002808, 44.0], [156.065796, 89.0], [158.654099, 33.0], [161.045898, 999.0], [162.0298, 171.0], [162.041306, 50.0], [162.076202, 399.0], [170.081207, 98.0], [203.995895, 41.0], [204.052002, 857.0], [204.069504, 74.0], [204.086197, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 748.2278 Da; putative annotation: N/A; putative formula: C42H40N2O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:1355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337248", "EXTRACTSCAN": "15709", "SCANS": "15709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9700000000-a9af30e73e4c3035abf6"}, "peaks": [[50.556301, 10.0], [53.315701, 14.0], [57.034302, 31.0], [59.0135, 135.0], [69.034302, 44.0], [71.013603, 141.0], [72.992798, 180.0], [73.029198, 539.0], [73.034103, 19.0], [83.013603, 40.0], [85.029198, 365.0], [87.008499, 543.0], [89.0242, 999.0], [95.013603, 120.0], [97.029701, 27.0], [99.008499, 63.0], [101.0242, 130.0], [103.039902, 110.0], [110.7911, 11.0], [113.024101, 976.0], [115.003197, 98.0], [129.019608, 21.0], [131.034698, 541.0], [143.035294, 27.0], [157.014099, 161.0], [161.045502, 80.0], [175.024704, 728.0], [197.002594, 13.0], [251.0784, 23.0], [293.088287, 54.0], [335.098694, 15.0], [353.108093, 28.0], [444.330109, 14.0], [463.188812, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 91.9886 Da; putative annotation: N/A; putative formula: C5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337249", "EXTRACTSCAN": "15710", "SCANS": "15710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9600000000-e1c5e086b4fd0afb8236"}, "peaks": [[55.017502, 45.0], [57.033298, 41.0], [58.004601, 21.0], [59.012501, 697.0], [63.960999, 23.0], [69.033203, 26.0], [71.012497, 999.0], [72.991699, 25.0], [73.028198, 175.0], [78.984497, 68.0], [80.963799, 12.0], [83.012497, 76.0], [85.028198, 154.0], [87.007401, 18.0], [89.023102, 344.0], [89.028603, 15.0], [91.017502, 11.0], [93.033302, 15.0], [95.012901, 17.0], [97.028099, 35.0], [101.016197, 15.0], [101.023102, 639.0], [108.019997, 24.0], [109.028, 353.0], [113.022903, 60.0], [115.038101, 13.0], [119.033302, 58.0], [123.007103, 13.0], [131.033401, 33.0], [136.015198, 16.0], [137.023102, 73.0], [137.059692, 16.0], [143.0336, 11.0], [151.002396, 37.0], [163.059998, 105.0], [166.026093, 78.0], [181.015396, 18.0], [181.049896, 29.0], [181.070602, 472.0], [181.0952, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methoxybenzoic acid (delta mass: 18.046 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_100_1_neg:scan:1727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337250", "EXTRACTSCAN": "15711", "SCANS": "15711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1900000000-766d223abbe3a880981e"}, "peaks": [[57.370201, 141.0], [66.644699, 18.0], [85.146301, 14.0], [87.1409, 316.0], [97.164299, 41.0], [98.137299, 23.0], [99.335403, 27.0], [104.336502, 38.0], [106.203796, 65.0], [107.183601, 46.0], [109.1492, 175.0], [110.088699, 92.0], [111.0989, 118.0], [113.043098, 21.0], [123.056099, 84.0], [125.112503, 999.0], [127.0886, 63.0], [127.956299, 65.0], [133.157303, 24.0], [139.059296, 76.0], [141.059494, 70.0], [147.691193, 41.0], [151.0466, 661.0], [153.015198, 125.0], [169.304199, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 132.0419 Da; putative annotation: D-Ribose; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337251", "EXTRACTSCAN": "15712", "SCANS": "15712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9400000000-c7f2d344770c0caf6947"}, "peaks": [[50.256401, 99.0], [54.672699, 101.0], [59.012501, 999.0], [65.927803, 109.0], [71.012497, 372.0], [71.065399, 120.0], [72.991699, 507.0], [73.028198, 165.0], [73.117897, 99.0], [75.0075, 133.0], [84.178497, 128.0], [84.501099, 127.0], [85.028099, 408.0], [89.023003, 280.0], [101.022797, 124.0], [103.002403, 226.0], [113.023201, 552.0], [133.012894, 161.0], [136.313797, 113.0], [170.715302, 125.0], [193.034195, 356.0], [224.875702, 119.0], [257.752808, 125.0], [301.084015, 125.0], [325.076111, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 129.0428 Da; putative annotation: L-(+)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:57:scan:863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337252", "EXTRACTSCAN": "15713", "SCANS": "15713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0932000000-986e87fa0a65ccea7b6d"}, "peaks": [[82.030403, 55.0], [84.046097, 18.0], [96.009903, 60.0], [96.5578, 16.0], [102.057404, 18.0], [108.048203, 13.0], [112.6745, 13.0], [116.0728, 114.0], [118.098, 12.0], [127.052597, 17.0], [127.087898, 16.0], [128.035995, 999.0], [129.103897, 62.0], [131.993805, 14.0], [142.062302, 20.0], [146.046005, 27.0], [157.133499, 16.0], [183.112305, 301.0], [227.102997, 625.0], [239.066803, 32.0], [257.079102, 15.0], [291.366486, 16.0], [294.108795, 16.0], [336.170013, 30.0], [338.137604, 31.0], [356.14801, 72.0], [374.156799, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 460.1599 Da; putative annotation: Kelampayoside A; putative formula: C20H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096962_n:scan:840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337253", "EXTRACTSCAN": "15714", "SCANS": "15714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9700100000-075c4f62eb8779536dab"}, "peaks": [[53.312099, 72.0], [59.012402, 659.0], [59.065399, 73.0], [60.422699, 69.0], [71.012398, 666.0], [73.027901, 84.0], [75.077103, 86.0], [78.957298, 100.0], [85.027901, 116.0], [89.023003, 999.0], [96.968201, 503.0], [99.007401, 230.0], [101.022797, 297.0], [112.261703, 91.0], [113.022903, 287.0], [123.939301, 96.0], [125.022903, 549.0], [125.418503, 87.0], [131.033798, 357.0], [145.402603, 86.0], [149.044403, 404.0], [150.089905, 84.0], [154.900894, 93.0], [157.855499, 82.0], [168.042496, 144.0], [183.066101, 150.0], [194.681305, 100.0], [293.087585, 125.0], [373.152191, 192.0], [425.131805, 202.0], [455.672607, 102.0], [491.972595, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 260.0918 Da; putative annotation: Securiterpenoside; putative formula: C11H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:4409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337254", "EXTRACTSCAN": "15715", "SCANS": "15715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2830900000-e369df00374506518359"}, "peaks": [[59.021301, 63.0], [71.017502, 115.0], [89.025299, 283.0], [101.0243, 355.0], [113.0242, 116.0], [119.034698, 193.0], [125.025703, 213.0], [143.034302, 65.0], [149.049606, 183.0], [161.042603, 156.0], [179.057297, 219.0], [188.030106, 149.0], [215.110199, 120.0], [221.070206, 162.0], [277.107788, 136.0], [295.140106, 187.0], [310.147888, 96.0], [439.076691, 171.0], [439.15741, 485.0], [439.181793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 140.12 Da; putative annotation: NONANOATE; putative formula: C9H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_2:scan:1588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337255", "EXTRACTSCAN": "15716", "SCANS": "15716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3901000000-923ea702d0d4f6908e82"}, "peaks": [[59.012402, 68.0], [71.012398, 79.0], [73.028, 38.0], [85.028198, 30.0], [87.007401, 325.0], [89.022903, 68.0], [101.016403, 14.0], [101.023102, 288.0], [113.023003, 65.0], [119.033501, 32.0], [125.023102, 34.0], [131.034103, 11.0], [143.033905, 69.0], [157.122406, 999.0], [161.044601, 26.0], [323.097992, 199.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 102.0315 Da; putative annotation: \"\"2,4-DIHYDROXYBUTANOIC ACID\"\"; putative formula: C4H6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:7115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337256", "EXTRACTSCAN": "15717", "SCANS": "15717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9700000000-f001923041cbd3321d8c"}, "peaks": [[53.884102, 19.0], [54.512699, 20.0], [57.1241, 19.0], [59.013199, 606.0], [60.382, 21.0], [62.6436, 19.0], [62.855099, 23.0], [71.013298, 416.0], [73.223297, 20.0], [80.778801, 21.0], [81.086899, 21.0], [83.013397, 28.0], [85.029198, 53.0], [87.008598, 36.0], [89.024101, 999.0], [89.026802, 53.0], [89.137001, 24.0], [90.027603, 38.0], [100.153999, 23.0], [101.0242, 403.0], [111.008797, 45.0], [113.024498, 275.0], [114.732002, 24.0], [119.034897, 439.0], [119.038399, 30.0], [123.009003, 32.0], [125.0242, 117.0], [131.035095, 53.0], [143.035294, 69.0], [153.019196, 35.0], [153.092194, 48.0], [161.045807, 55.0], [169.014099, 195.0], [179.056107, 110.0], [191.034897, 33.0], [203.107803, 24.0], [221.118805, 102.0], [229.013901, 27.0], [254.836594, 27.0], [271.541809, 25.0], [275.020691, 33.0], [300.999786, 70.0], [401.182098, 45.0], [405.987488, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9H-Purin-6-ylamino)acetic acid (delta mass: 153.0203 Da; putative annotation: ADENINE HYDROCHLORIDE; putative formula: C5H4ClN5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:4282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337257", "EXTRACTSCAN": "15718", "SCANS": "15718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-2267ddc90554ccbee1fd"}, "peaks": [[92.024498, 40.0], [92.025299, 48.0], [106.027496, 45.0], [106.028503, 55.0], [106.029602, 47.0], [107.033699, 58.0], [107.034698, 131.0], [107.035797, 209.0], [107.036797, 215.0], [107.037903, 141.0], [107.038902, 68.0], [132.028, 56.0], [132.029404, 137.0], [132.030899, 226.0], [132.032303, 259.0], [132.033707, 179.0], [132.035202, 93.0], [133.034805, 100.0], [133.036194, 359.0], [133.037704, 688.0], [133.039093, 999.0], [133.040604, 889.0], [133.042007, 544.0], [133.043503, 227.0], [133.044998, 60.0], [134.042694, 66.0], [134.044205, 205.0], [134.0457, 350.0], [134.047195, 436.0], [134.048599, 328.0], [134.050095, 190.0], [134.051605, 68.0], [148.040405, 70.0], [148.042099, 134.0], [148.043793, 189.0], [148.045502, 158.0], [148.047195, 94.0], [156.024506, 52.0], [156.026306, 127.0], [156.028198, 209.0], [156.029999, 230.0], [156.031906, 154.0], [156.033707, 76.0], [174.035706, 89.0], [174.037903, 159.0], [174.039993, 206.0], [174.042206, 153.0], [174.044403, 84.0], [218.027206, 43.0], [218.030197, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309078 FA 18:3+1O (delta mass: 294.2195 Da; putative annotation: (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid; putative formula: C18H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.432000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:10_ALA_ester_V70_NMBHA_F2:scan:3520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337258", "EXTRACTSCAN": "15719", "SCANS": "15719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-826b4d0bf07293ffaeae"}, "peaks": [[121.102203, 44.0], [171.102707, 103.0], [182.131104, 11.0], [183.139008, 134.0], [211.134003, 29.0], [231.211899, 18.0], [275.201691, 299.0], [293.212311, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 123.0682 Da; putative annotation: N/A; putative formula: C7H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_62_st2a_FR_6h_5ul_ddms2:scan:3765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337259", "EXTRACTSCAN": "15720", "SCANS": "15720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0930000000-dce393cb2f6ca8639bf3"}, "peaks": [[50.743801, 12.0], [56.911598, 12.0], [59.012699, 24.0], [62.314098, 14.0], [72.618896, 14.0], [75.017601, 14.0], [86.5951, 13.0], [95.889702, 12.0], [102.764801, 12.0], [107.036499, 77.0], [107.129501, 12.0], [108.658997, 12.0], [112.9842, 22.0], [114.628197, 14.0], [120.044403, 69.0], [121.052101, 120.0], [122.059898, 999.0], [123.4701, 13.0], [124.039299, 17.0], [134.059906, 48.0], [135.067596, 31.0], [136.075607, 522.0], [165.807098, 14.0], [171.117401, 14.0], [177.584198, 12.0], [183.052399, 15.0], [214.123199, 48.0], [218.345306, 17.0], [218.352402, 21.0], [230.117798, 19.0], [234.743393, 13.0], [242.105392, 85.0], [247.727905, 16.0], [257.128601, 451.0], [266.236298, 13.0], [316.665497, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 606.3543 Da; putative annotation: N/A; putative formula: C34H42N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337260", "EXTRACTSCAN": "15721", "SCANS": "15721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9700000700-3e2d53f77ab54d3a2a8f"}, "peaks": [[56.1936, 75.0], [59.012402, 122.0], [71.012398, 176.0], [71.281303, 78.0], [76.532501, 73.0], [87.0439, 212.0], [89.0233, 412.0], [91.0802, 71.0], [101.059303, 115.0], [112.9842, 115.0], [113.023102, 131.0], [131.0336, 173.0], [147.598404, 74.0], [149.044601, 295.0], [149.596207, 85.0], [191.667801, 74.0], [253.216293, 109.0], [302.55069, 78.0], [494.057892, 84.0], [755.399292, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 745.4067 Da; putative annotation: N/A; putative formula: C39H60N3O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "926.479000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337261", "EXTRACTSCAN": "15722", "SCANS": "15722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2a-1930100000-087d5d4ecc90b0a3bbb4"}, "peaks": [[71.012604, 61.0], [73.028198, 42.0], [83.012802, 33.0], [85.028503, 32.0], [87.0075, 15.0], [89.023201, 97.0], [97.028397, 12.0], [101.0233, 999.0], [103.039001, 132.0], [113.023499, 60.0], [115.039101, 34.0], [119.033997, 71.0], [125.023499, 20.0], [131.034195, 47.0], [143.034195, 342.0], [145.0495, 43.0], [163.060501, 708.0], [205.071594, 223.0], [218.705597, 11.0], [247.082596, 639.0], [265.093597, 120.0], [289.094086, 16.0], [307.103699, 96.0], [393.1409, 30.0], [411.154694, 16.0], [453.162903, 94.0], [471.173004, 208.0], [880.487427, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 58.0422 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337262", "EXTRACTSCAN": "15723", "SCANS": "15723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9412000000-8d857c03308a2f3cbfaa"}, "peaks": [[50.1819, 170.0], [53.829399, 167.0], [53.8325, 155.0], [55.326801, 158.0], [55.9016, 158.0], [57.0336, 233.0], [59.012798, 824.0], [64.214401, 167.0], [69.0336, 183.0], [71.012703, 502.0], [72.991997, 674.0], [73.028397, 632.0], [75.007797, 341.0], [76.640602, 166.0], [77.732101, 176.0], [78.263702, 156.0], [83.012802, 338.0], [83.049301, 218.0], [85.028503, 639.0], [87.007401, 464.0], [89.023598, 367.0], [97.028297, 502.0], [99.008003, 213.0], [101.023399, 641.0], [104.670898, 188.0], [113.023201, 654.0], [121.065102, 218.0], [123.044197, 307.0], [125.023598, 198.0], [127.038597, 185.0], [145.144104, 172.0], [160.841507, 244.0], [177.076294, 469.0], [193.810898, 205.0], [217.087997, 173.0], [220.449005, 999.0], [244.353806, 189.0], [262.614502, 196.0], [303.153107, 239.0], [322.291107, 185.0], [353.145508, 953.0], [399.129913, 902.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 113.049 Da; putative annotation: N/A; putative formula: C5H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337263", "EXTRACTSCAN": "15724", "SCANS": "15724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9830000000-d42af88be29e94b8bbcc"}, "peaks": [[57.0336, 150.0], [59.012699, 982.0], [71.012802, 999.0], [72.991898, 154.0], [73.028397, 260.0], [74.023697, 429.0], [75.007599, 208.0], [83.013, 229.0], [85.028503, 457.0], [87.0075, 727.0], [88.220398, 123.0], [89.023499, 993.0], [90.932404, 185.0], [99.007698, 315.0], [99.043999, 146.0], [101.0233, 704.0], [101.826698, 152.0], [102.829102, 121.0], [111.007698, 483.0], [113.023399, 582.0], [115.002502, 245.0], [115.039001, 181.0], [116.0709, 162.0], [117.018204, 384.0], [119.034103, 157.0], [129.018494, 404.0], [131.034103, 380.0], [143.034302, 207.0], [147.057602, 203.0], [159.029999, 265.0], [161.046005, 199.0], [171.076599, 210.0], [172.975006, 340.0], [173.044403, 269.0], [199.108093, 657.0], [203.055405, 382.0], [218.066101, 176.0], [219.070206, 561.0], [221.066498, 441.0], [222.801804, 152.0], [222.823898, 161.0], [242.360306, 130.0], [248.083099, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 388.2814 Da; putative annotation: N/A; putative formula: C25H42O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:11613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337264", "EXTRACTSCAN": "15725", "SCANS": "15725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0l-9602100000-d6ee0508fea3f27c2cee"}, "peaks": [[52.8195, 108.0], [58.8116, 115.0], [59.013199, 882.0], [60.194302, 118.0], [68.655403, 145.0], [71.013298, 740.0], [71.7966, 146.0], [73.0289, 158.0], [82.330002, 143.0], [82.815598, 143.0], [85.029099, 293.0], [86.258202, 137.0], [87.273003, 140.0], [87.5644, 145.0], [89.0242, 798.0], [95.178001, 155.0], [97.867203, 152.0], [101.0242, 999.0], [102.956703, 221.0], [112.985802, 194.0], [113.024399, 511.0], [119.035004, 319.0], [121.5056, 161.0], [132.941605, 158.0], [161.045303, 242.0], [169.014008, 419.0], [176.591705, 164.0], [232.735992, 158.0], [267.103088, 155.0], [300.997986, 171.0], [321.734192, 172.0], [341.269897, 782.0], [342.047089, 155.0], [378.588593, 172.0], [406.252686, 188.0], [449.276001, 349.0], [517.122314, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 27.9946 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337265", "EXTRACTSCAN": "15726", "SCANS": "15726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7900000000-91b56c2b87f8ab5f8a90"}, "peaks": [[57.0336, 34.0], [59.0093, 16.0], [59.012798, 522.0], [71.012802, 210.0], [73.028397, 235.0], [75.007797, 67.0], [81.033401, 14.0], [82.829697, 12.0], [83.012901, 164.0], [85.028503, 100.0], [87.0075, 25.0], [89.023399, 214.0], [90.770401, 12.0], [97.028198, 21.0], [99.0075, 43.0], [99.043999, 14.0], [101.023499, 357.0], [103.038597, 12.0], [111.008499, 11.0], [113.023499, 137.0], [114.111603, 12.0], [115.000999, 12.0], [125.023499, 14.0], [129.018295, 117.0], [131.034195, 82.0], [133.049194, 33.0], [143.033798, 28.0], [147.029007, 165.0], [155.369797, 13.0], [161.029297, 20.0], [161.0448, 999.0], [161.056305, 15.0], [161.060699, 21.0], [162.048203, 27.0], [164.070602, 35.0], [189.0392, 19.0], [207.050293, 122.0], [207.085205, 16.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 126.0793 Da; putative annotation: N/A; putative formula: C6H10N2O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337266", "EXTRACTSCAN": "15727", "SCANS": "15727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6902000000-826f4e2c4fcc4032bc33"}, "peaks": [[54.162601, 65.0], [54.459202, 78.0], [57.033699, 107.0], [59.012798, 189.0], [61.987499, 127.0], [71.012802, 305.0], [74.023399, 103.0], [75.007797, 252.0], [79.947502, 70.0], [85.028297, 446.0], [87.007797, 284.0], [88.039497, 203.0], [89.023499, 165.0], [91.952499, 80.0], [99.007599, 124.0], [115.002899, 362.0], [115.0858, 66.0], [129.018295, 634.0], [132.028595, 164.0], [141.018707, 159.0], [159.029297, 258.0], [169.097305, 193.0], [170.081299, 70.0], [173.950806, 78.0], [182.0448, 85.0], [183.0495, 162.0], [187.108307, 999.0], [188.091904, 362.0], [190.546204, 94.0], [231.353394, 84.0], [241.120499, 106.0], [259.131409, 71.0], [297.407013, 71.0], [303.071686, 659.0], [303.120605, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 339.1913 Da; putative annotation: N/A; putative formula: C16H29N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337267", "EXTRACTSCAN": "15728", "SCANS": "15728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6793000000-92ccd99ec25883cf9b03"}, "peaks": [[59.012901, 396.0], [59.799999, 192.0], [71.012802, 649.0], [77.807701, 221.0], [89.023499, 581.0], [101.349998, 230.0], [101.708504, 278.0], [113.023102, 343.0], [128.0345, 767.0], [131.034805, 505.0], [197.9534, 208.0], [220.909195, 430.0], [223.082199, 999.0], [224.0849, 726.0], [238.451599, 256.0], [275.275604, 229.0], [316.442505, 239.0], [317.145813, 276.0], [356.127991, 575.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 374.3029 Da; putative annotation: N/A; putative formula: C21H42O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:4498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337268", "EXTRACTSCAN": "15729", "SCANS": "15729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8902000000-aaedf22de27fa86272f4"}, "peaks": [[51.290001, 80.0], [59.0131, 470.0], [65.579903, 115.0], [70.443703, 78.0], [71.0131, 366.0], [73.028702, 201.0], [76.743401, 81.0], [78.393303, 118.0], [78.397697, 309.0], [83.013199, 80.0], [85.029099, 193.0], [87.007797, 76.0], [87.503197, 75.0], [89.024101, 84.0], [95.013702, 107.0], [101.024101, 888.0], [105.5159, 90.0], [113.024498, 606.0], [161.045395, 999.0], [167.993698, 82.0], [313.551788, 184.0], [313.583893, 599.0], [326.682098, 95.0], [406.94101, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 20.0077 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_ISTD-pt1x_ISTDmix-BioS-pt1x_1_Rg70to1050-CE102040-leaf-S1_Run330:scan:6750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337269", "EXTRACTSCAN": "15730", "SCANS": "15730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-63a2264ee512a03cf37d"}, "peaks": [[51.233398, 13.0], [56.373001, 14.0], [71.013298, 17.0], [74.314796, 16.0], [78.135101, 16.0], [78.139603, 15.0], [83.800301, 17.0], [87.0084, 40.0], [103.831001, 14.0], [117.528801, 17.0], [135.045303, 50.0], [151.040207, 23.0], [158.938599, 79.0], [159.046799, 428.0], [161.045807, 26.0], [177.057297, 58.0], [178.843094, 35.0], [178.944901, 29.0], [179.036407, 47.0], [179.053207, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Oxododecanedioic acid (delta mass: 14.0157 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep2:scan:1935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337270", "EXTRACTSCAN": "15731", "SCANS": "15731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2690000000-76817d3bbf9ecf8788ca"}, "peaks": [[56.2789, 13.0], [57.0345, 18.0], [59.013802, 73.0], [71.050301, 37.0], [73.029602, 20.0], [78.919098, 58.0], [79.957497, 36.0], [80.965302, 15.0], [83.0504, 29.0], [93.034599, 10.0], [96.960197, 60.0], [97.029701, 50.0], [97.066002, 48.0], [99.008904, 225.0], [109.066101, 22.0], [110.037498, 16.0], [111.081802, 24.0], [113.024803, 13.0], [123.081902, 10.0], [125.097397, 619.0], [135.081802, 17.0], [137.024902, 13.0], [137.097504, 20.0], [139.113205, 48.0], [153.092407, 14.0], [153.128693, 16.0], [163.113205, 131.0], [179.1082, 11.0], [181.087906, 11.0], [181.123901, 480.0], [185.118698, 38.0], [195.139694, 15.0], [197.118805, 17.0], [207.103104, 778.0], [207.114899, 12.0], [211.134293, 25.0], [213.059204, 94.0], [213.092896, 19.0], [213.113297, 14.0], [213.150101, 34.0], [217.687805, 24.0], [224.934601, 11.0], [225.113693, 999.0], [239.128494, 21.0], [257.049011, 43.0], [257.084595, 29.0], [257.119202, 23.0], [257.139893, 80.0], [257.155304, 13.0], [257.1763, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 302.2246 Da; putative annotation: N/A; putative formula: C20H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_11-01:scan:1614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337271", "EXTRACTSCAN": "15732", "SCANS": "15732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-9710500000-bbbb9ec9ef9225767061"}, "peaks": [[57.034, 246.0], [59.013302, 627.0], [71.013397, 566.0], [71.049896, 167.0], [73.028999, 436.0], [75.912804, 77.0], [83.049896, 223.0], [85.029297, 139.0], [87.044899, 167.0], [89.0242, 284.0], [91.914101, 143.0], [95.050201, 85.0], [96.959999, 413.0], [96.969803, 82.0], [97.029503, 147.0], [97.065804, 143.0], [99.044899, 160.0], [101.0243, 82.0], [101.060799, 101.0], [109.0662, 84.0], [111.081703, 113.0], [112.985497, 77.0], [113.097298, 81.0], [115.040199, 231.0], [115.076599, 147.0], [120.996803, 90.0], [124.077103, 95.0], [127.040398, 88.0], [127.0765, 77.0], [129.055801, 124.0], [129.092407, 142.0], [136.040497, 270.0], [144.042999, 293.0], [145.050797, 656.0], [163.802399, 78.0], [193.160202, 300.0], [193.917206, 101.0], [209.155197, 102.0], [211.170395, 99.0], [255.160095, 138.0], [259.18161, 100.0], [291.172485, 118.0], [322.886597, 77.0], [333.243286, 92.0], [343.050415, 78.0], [421.297089, 427.0], [422.300201, 132.0], [423.312012, 183.0], [465.286194, 636.0], [465.322815, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 323.9869 Da; putative annotation: N/A; putative formula: C13H11O4P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:6990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337272", "EXTRACTSCAN": "15733", "SCANS": "15733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1943000000-be9e417472af9b455504"}, "peaks": [[56.4506, 49.0], [57.259602, 44.0], [62.547001, 53.0], [67.358597, 53.0], [78.281097, 61.0], [95.127197, 51.0], [96.208397, 64.0], [104.172699, 56.0], [112.937401, 53.0], [113.0243, 124.0], [117.591698, 52.0], [122.469803, 50.0], [125.024399, 217.0], [128.170898, 53.0], [135.285599, 53.0], [140.932907, 62.0], [142.283997, 54.0], [150.970993, 49.0], [165.019104, 105.0], [168.005997, 100.0], [169.014099, 999.0], [170.017395, 88.0], [173.4655, 59.0], [193.014297, 101.0], [195.3255, 59.0], [198.766693, 53.0], [211.024597, 388.0], [211.156204, 58.0], [222.869202, 60.0], [223.0233, 63.0], [224.991394, 54.0], [230.225601, 59.0], [233.006607, 75.0], [237.179794, 54.0], [249.040207, 160.0], [271.045013, 83.0], [275.019501, 155.0], [300.999207, 459.0], [302.002197, 135.0], [313.056, 68.0], [322.981689, 229.0], [790.318115, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306715 Quercetin-3,4'-O-di-beta-glucoside (delta mass: 302.0436 Da; putative annotation: N/A; putative formula: C16H14O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:8776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337273", "EXTRACTSCAN": "15734", "SCANS": "15734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3609100000-0f749fa19ccde0878a6f"}, "peaks": [[50.605499, 58.0], [51.5121, 61.0], [52.884998, 71.0], [53.894299, 69.0], [58.917198, 92.0], [60.308498, 66.0], [60.960098, 73.0], [77.739998, 79.0], [82.311096, 72.0], [82.851997, 70.0], [91.913803, 128.0], [122.533699, 95.0], [124.104401, 88.0], [129.730301, 89.0], [139.967102, 78.0], [141.273193, 84.0], [146.558304, 75.0], [146.871002, 82.0], [151.003494, 139.0], [152.2668, 97.0], [152.832703, 93.0], [153.240204, 94.0], [154.046799, 74.0], [162.106705, 74.0], [172.159805, 93.0], [179.512604, 94.0], [181.001999, 85.0], [182.568405, 83.0], [300.027313, 999.0], [301.03479, 719.0], [302.038086, 164.0], [307.554901, 85.0], [346.437897, 94.0], [363.34259, 86.0], [463.087585, 323.0], [464.0914, 126.0], [522.599121, 95.0], [535.940002, 106.0], [710.908203, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 792.424 Da; putative annotation: N/A; putative formula: C52H61N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.459000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_RG5_01_8293:scan:399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337274", "EXTRACTSCAN": "15735", "SCANS": "15735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000001-f76a2ed1694e83ee3453"}, "peaks": [[72.992302, 27.0], [85.031097, 64.0], [89.020897, 13.0], [95.013397, 47.0], [101.025398, 31.0], [103.001602, 21.0], [103.036797, 10.0], [112.979401, 13.0], [113.021698, 197.0], [118.995201, 16.0], [129.013794, 13.0], [131.0327, 132.0], [133.015503, 41.0], [134.792007, 34.0], [134.850204, 15.0], [146.039597, 10.0], [146.962006, 22.0], [157.011597, 40.0], [163.022598, 19.0], [175.026505, 69.0], [175.955505, 16.0], [193.0345, 999.0], [194.036407, 22.0], [195.035904, 18.0], [224.992599, 15.0], [245.911102, 28.0], [274.074493, 15.0], [274.90799, 16.0], [360.918701, 16.0], [443.101013, 17.0], [517.319214, 12.0], [517.380371, 17.0], [705.377686, 15.0], [716.274292, 20.0], [985.467224, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 164.0684 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337275", "EXTRACTSCAN": "15736", "SCANS": "15736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-5941000000-68f26bc6b5d192652019"}, "peaks": [[50.106201, 128.0], [59.013302, 460.0], [64.599998, 129.0], [66.409798, 127.0], [71.013397, 248.0], [76.9328, 160.0], [77.1455, 163.0], [87.566299, 156.0], [89.0242, 587.0], [101.0242, 204.0], [103.733101, 157.0], [113.024498, 181.0], [119.035202, 421.0], [127.040199, 393.0], [127.994102, 154.0], [146.239502, 148.0], [151.783493, 168.0], [161.045502, 293.0], [161.949097, 160.0], [166.833206, 176.0], [170.371902, 167.0], [171.030106, 669.0], [179.056702, 174.0], [198.4422, 169.0], [219.532806, 184.0], [227.798798, 152.0], [236.685806, 155.0], [297.11911, 999.0], [298.123199, 264.0], [316.578613, 165.0], [323.016205, 161.0], [331.381104, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 281.8926 Da; putative annotation: N/A; putative formula: C10H2O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.949000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337276", "EXTRACTSCAN": "15737", "SCANS": "15737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fri-5910100000-ba07e188b1b73f78be16"}, "peaks": [[71.012604, 437.0], [72.007797, 36.0], [72.0159, 13.0], [72.991898, 47.0], [73.028297, 30.0], [74.023499, 20.0], [75.007599, 13.0], [81.033302, 20.0], [83.012604, 28.0], [85.028297, 61.0], [87.007599, 111.0], [89.023201, 999.0], [90.026497, 36.0], [95.012703, 16.0], [97.028397, 47.0], [99.007698, 32.0], [101.0233, 766.0], [102.026604, 34.0], [103.002502, 22.0], [104.034203, 417.0], [113.0233, 303.0], [114.026604, 15.0], [118.049896, 100.0], [118.929604, 70.0], [119.033897, 455.0], [120.0373, 21.0], [120.926903, 18.0], [125.0233, 177.0], [131.033798, 55.0], [143.033997, 164.0], [144.037292, 13.0], [149.044601, 52.0], [161.044693, 177.0], [162.048203, 13.0], [179.055405, 363.0], [180.058594, 22.0], [185.044998, 37.0], [208.960693, 22.0], [221.066605, 80.0], [235.082306, 209.0], [236.085403, 16.0], [253.092896, 126.0], [254.096207, 17.0], [263.077606, 67.0], [268.071014, 32.0], [287.077393, 29.0], [305.088013, 30.0], [378.047913, 92.0], [415.146393, 522.0], [416.149506, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ampicillin (delta mass: 98.0488 Da; putative annotation: N/A; putative formula: C4H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:3180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337277", "EXTRACTSCAN": "15738", "SCANS": "15738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0629600000-39243a924c1bf8983a11"}, "peaks": [[96.972504, 33.0], [114.019501, 107.0], [127.052101, 226.0], [128.034103, 360.0], [131.045898, 77.0], [146.043793, 81.0], [172.061401, 88.0], [184.072906, 45.0], [185.057007, 137.0], [210.047195, 145.0], [295.061005, 230.0], [330.094299, 91.0], [348.104706, 999.0], [348.157288, 94.0], [393.105103, 332.0], [402.1586, 201.0], [428.139801, 346.0], [446.165192, 565.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2,3-Dihydro-1-benzofuran-5-yl)propanoic acid (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_128NEG:scan:5218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337278", "EXTRACTSCAN": "15739", "SCANS": "15739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-b87bac0610e1c2ba07a2"}, "peaks": [[58.066799, 10.0], [73.0299, 73.0], [105.035301, 14.0], [117.071701, 18.0], [119.051201, 115.0], [133.066895, 13.0], [135.082306, 12.0], [145.067001, 29.0], [147.082703, 225.0], [151.114197, 15.0], [159.082901, 20.0], [161.098404, 48.0], [163.078003, 20.0], [173.476501, 16.0], [179.109207, 70.0], [191.072998, 999.0], [191.104599, 110.0], [205.088593, 54.0], [223.099304, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 412.2102 Da; putative annotation: N/A; putative formula: C16H29N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337279", "EXTRACTSCAN": "15740", "SCANS": "15740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5931000000-f0b77d2d5db6032572d4"}, "peaks": [[51.765202, 67.0], [59.012798, 524.0], [59.4562, 83.0], [61.880699, 71.0], [67.068398, 66.0], [70.955902, 78.0], [71.012802, 269.0], [73.028503, 254.0], [81.186798, 63.0], [83.012802, 94.0], [89.023399, 263.0], [101.0233, 999.0], [103.039001, 156.0], [109.835503, 69.0], [113.023499, 159.0], [115.038902, 87.0], [119.033897, 241.0], [132.793701, 70.0], [143.034302, 235.0], [143.291504, 74.0], [161.044601, 448.0], [163.060501, 235.0], [193.480301, 85.0], [205.070908, 278.0], [215.799896, 135.0], [215.812607, 225.0], [247.082108, 376.0], [303.490692, 87.0], [303.509186, 254.0], [315.596191, 79.0], [340.766113, 77.0], [373.824707, 72.0], [487.217194, 81.0], [545.257202, 89.0], [575.285217, 81.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 237.1727 Da; putative annotation: N/A; putative formula: C14H23NO2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_C7:scan:1000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337280", "EXTRACTSCAN": "15741", "SCANS": "15741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9812000000-76e8f3d9daa8918268e2"}, "peaks": [[59.013199, 374.0], [66.4561, 78.0], [71.013298, 779.0], [73.029099, 317.0], [83.013702, 91.0], [85.029198, 415.0], [89.024399, 322.0], [95.013496, 99.0], [101.0243, 999.0], [113.0242, 407.0], [119.034897, 83.0], [129.708496, 76.0], [159.030594, 144.0], [161.045807, 412.0], [171.666794, 88.0], [196.7173, 80.0], [209.156494, 124.0], [213.583603, 103.0], [235.532196, 85.0], [251.146698, 89.0], [317.406891, 81.0], [371.207001, 618.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 88.0524 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337281", "EXTRACTSCAN": "15742", "SCANS": "15742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5900000000-ae3d84a0b17d0a89f2e0"}, "peaks": [[57.034, 14.0], [59.0131, 674.0], [59.016701, 33.0], [71.0131, 411.0], [72.992401, 13.0], [73.028702, 48.0], [75.008003, 36.0], [83.013, 26.0], [85.028801, 148.0], [87.008301, 19.0], [89.018303, 16.0], [89.023598, 272.0], [90.051102, 10.0], [93.034103, 14.0], [95.013199, 42.0], [99.007896, 30.0], [101.023598, 241.0], [105.018501, 999.0], [105.026604, 22.0], [106.021599, 22.0], [111.044098, 13.0], [112.987396, 17.0], [113.023598, 153.0], [117.982101, 10.0], [119.034103, 83.0], [119.043297, 15.0], [127.038902, 17.0], [131.0336, 18.0], [132.225296, 11.0], [135.065399, 157.0], [142.997803, 24.0], [143.0345, 25.0], [161.044998, 57.0], [173.541504, 90.0], [179.055298, 53.0], [187.333298, 14.0], [191.055405, 789.0], [192.059296, 31.0], [223.953705, 13.0], [239.264206, 12.0], [258.608704, 11.0], [297.118988, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00639 PG 32:2 (delta mass: 527.2989 Da; putative annotation: N/A; putative formula: C21H45N5O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1244.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_B1_NEG:scan:5306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337282", "EXTRACTSCAN": "15743", "SCANS": "15743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000200-52f9dfacff56f555ab6c"}, "peaks": [[78.9589, 38.0], [79.7192, 18.0], [87.044998, 14.0], [101.0606, 11.0], [152.995804, 68.0], [171.007004, 23.0], [224.069199, 22.0], [253.2173, 999.0], [254.220901, 16.0], [279.232513, 216.0], [389.208893, 22.0], [463.250092, 22.0], [481.256592, 11.0], [504.30899, 80.0], [717.470215, 376.0], [717.633301, 12.0], [804.933716, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rhizonic acid (delta mass: 192.0368 Da; putative annotation: N/A; putative formula: C2N12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0044_MX746106_negBA_10-010:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337283", "EXTRACTSCAN": "15744", "SCANS": "15744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0902000000-3329e3479eb4262b70c6"}, "peaks": [[59.011299, 26.0], [121.0317, 60.0], [134.031906, 71.0], [134.060104, 32.0], [135.043396, 95.0], [136.051102, 116.0], [137.0569, 16.0], [147.042999, 17.0], [148.014999, 58.0], [148.057297, 17.0], [149.021393, 142.0], [149.059692, 33.0], [150.030106, 34.0], [163.040894, 162.0], [164.047394, 26.0], [180.040894, 37.0], [188.953201, 28.0], [193.0504, 86.0], [195.062393, 999.0], [225.954803, 10.0], [241.088806, 21.0], [271.0961, 34.0], [283.093689, 52.0], [284.091003, 17.0], [284.115204, 35.0], [311.0755, 60.0], [311.094391, 54.0], [325.111908, 49.0], [343.110596, 179.0], [343.124115, 38.0], [387.11441, 162.0], [387.131592, 27.0], [387.209106, 13.0], [387.249207, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3R)-3,7-Dimethylocta-1,6-dien-3-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 448.2583 Da; putative annotation: N/A; putative formula: C25H40N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G10_RG10_01_8508:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337284", "EXTRACTSCAN": "15745", "SCANS": "15745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ta-1907500000-0f53aa9c22d0305cfb69"}, "peaks": [[85.029999, 95.0], [89.024902, 60.0], [99.008202, 43.0], [101.0242, 127.0], [113.025002, 161.0], [119.038803, 21.0], [125.024696, 34.0], [129.020294, 18.0], [143.034393, 35.0], [149.045395, 38.0], [159.030701, 38.0], [161.045502, 839.0], [162.048203, 13.0], [179.055801, 53.0], [233.065308, 27.0], [293.087891, 14.0], [315.181885, 999.0], [316.185608, 120.0], [359.161987, 13.0], [447.223297, 720.0], [448.22699, 90.0], [448.282593, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 138.1045 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:9950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337285", "EXTRACTSCAN": "15746", "SCANS": "15746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-2920000000-952fbc57f36415bc6fee"}, "peaks": [[56.629601, 37.0], [59.0131, 195.0], [62.639801, 36.0], [66.8666, 37.0], [69.926201, 36.0], [71.013199, 124.0], [73.0289, 81.0], [83.049698, 40.0], [84.2435, 43.0], [84.706497, 50.0], [84.851997, 37.0], [88.397697, 40.0], [91.508202, 43.0], [97.029198, 52.0], [105.204002, 37.0], [111.8825, 42.0], [113.060997, 65.0], [115.039902, 999.0], [116.043602, 65.0], [118.390099, 42.0], [118.413696, 36.0], [119.0868, 63.0], [123.124496, 44.0], [130.983505, 49.0], [137.097107, 404.0], [137.101395, 40.0], [145.050903, 150.0], [152.980698, 82.0], [155.107803, 323.0], [158.002701, 42.0], [161.559998, 49.0], [168.8293, 43.0], [169.972702, 41.0], [170.443207, 44.0], [171.103104, 50.0], [180.975693, 99.0], [191.144196, 54.0], [191.527496, 44.0], [196.970795, 50.0], [197.119095, 74.0], [199.097794, 62.0], [201.113403, 67.0], [210.211899, 44.0], [221.125793, 47.0], [224.965607, 133.0], [235.134094, 56.0], [242.976196, 189.0], [253.145203, 129.0], [264.543701, 45.0], [271.155609, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 120.0423 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_H9:scan:78", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337286", "EXTRACTSCAN": "15747", "SCANS": "15747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-34fa9326df830bd1df35"}, "peaks": [[59.013199, 304.0], [71.013397, 49.0], [72.992699, 11.0], [73.028999, 21.0], [75.008301, 44.0], [83.013603, 13.0], [83.049797, 18.0], [85.029198, 16.0], [87.008301, 14.0], [89.0242, 90.0], [93.0345, 24.0], [96.9599, 14.0], [96.969597, 34.0], [99.045097, 12.0], [101.024498, 65.0], [112.985901, 24.0], [113.024597, 27.0], [115.040199, 16.0], [117.019997, 11.0], [117.056, 69.0], [118.050903, 15.0], [118.059196, 11.0], [119.035202, 999.0], [123.045303, 12.0], [136.962494, 17.0], [137.024597, 98.0], [153.056198, 16.0], [167.0354, 22.0], [178.973206, 14.0], [179.056396, 14.0], [190.973206, 13.0], [299.078186, 11.0], [299.1138, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 122.073 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A9:scan:213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337287", "EXTRACTSCAN": "15748", "SCANS": "15748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9613000000-a824c0d1b13933a0d64b"}, "peaks": [[50.296001, 173.0], [52.0634, 157.0], [59.0131, 660.0], [65.358597, 171.0], [71.013298, 230.0], [73.386703, 189.0], [85.029297, 271.0], [89.023903, 241.0], [95.049797, 198.0], [95.182503, 180.0], [101.024101, 216.0], [115.040298, 207.0], [121.029701, 999.0], [139.076797, 254.0], [236.384705, 203.0], [239.215897, 200.0], [301.131592, 422.0], [301.166199, 553.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180613-03!1,11,22-trihydroxy-1,6,11,16,22,27-hexazacyclodotriacontane-2,5,12,15,23,26-hexone (delta mass: 35.9763 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337288", "EXTRACTSCAN": "15749", "SCANS": "15749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-1913030000-a923e19cb5dbaa455abb"}, "peaks": [[98.021103, 136.0], [98.022003, 288.0], [98.023003, 450.0], [98.023903, 457.0], [98.024803, 297.0], [98.025703, 145.0], [167.080002, 188.0], [167.082108, 219.0], [167.084106, 156.0], [181.092407, 283.0], [181.094696, 519.0], [181.097, 731.0], [181.099304, 628.0], [181.101593, 381.0], [181.103897, 153.0], [185.086807, 180.0], [185.089203, 348.0], [185.091599, 514.0], [185.093994, 473.0], [185.096405, 295.0], [185.098801, 130.0], [199.1008, 227.0], [199.1035, 542.0], [199.106201, 884.0], [199.108795, 999.0], [199.111496, 696.0], [199.114197, 372.0], [203.104095, 138.0], [217.113602, 212.0], [217.116592, 345.0], [217.119705, 387.0], [217.122696, 268.0], [217.125793, 142.0], [385.190094, 162.0], [385.197205, 371.0], [385.204407, 597.0], [385.211609, 652.0], [385.218689, 444.0], [385.225891, 232.0], [399.207092, 130.0], [399.214691, 252.0], [399.22229, 372.0], [399.229797, 342.0], [399.237396, 213.0], [585.291687, 306.0], [585.305115, 636.0], [585.318481, 988.0], [585.331909, 994.0], [585.345398, 645.0], [585.358826, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 158.0196 Da; putative annotation: N/A; putative formula: C3H-2N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:65:scan:3235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337289", "EXTRACTSCAN": "15750", "SCANS": "15750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-8f3730253a264149df0d"}, "peaks": [[92.051399, 16.0], [116.051697, 370.0], [120.046097, 33.0], [132.046295, 13.0], [134.0616, 64.0], [136.040298, 86.0], [178.049103, 999.0], [200.031403, 166.0], [230.043503, 33.0], [246.038605, 15.0], [250.120102, 24.0], [268.082306, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of vanillic acid sulfateacid lactone (delta mass: 196.0731 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run782:scan:1369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337290", "EXTRACTSCAN": "15751", "SCANS": "15751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-e4f2186811f29bf4b3a0"}, "peaks": [[123.045303, 79.0], [150.032303, 146.0], [152.011597, 95.0], [165.055695, 999.0], [166.059097, 162.0], [167.035004, 588.0], [167.060806, 112.0], [168.038406, 89.0], [169.039795, 87.0], [195.066299, 464.0], [196.069702, 79.0], [197.071594, 78.0], [202.078796, 107.0], [245.012604, 131.0], [246.0159, 81.0], [247.008408, 345.0], [277.019409, 163.0], [315.087585, 149.0], [317.093506, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 505.2404 Da; putative annotation: N/A; putative formula: C37H31NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_GG5_01_8341:scan:361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337291", "EXTRACTSCAN": "15752", "SCANS": "15752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-1901402000-6e27d0a630e4a15b4dfa"}, "peaks": [[71.750099, 33.0], [72.9935, 71.0], [73.030098, 54.0], [89.033096, 52.0], [97.026901, 49.0], [99.005096, 51.0], [101.024101, 111.0], [103.005898, 126.0], [106.041702, 52.0], [109.033203, 33.0], [113.027802, 314.0], [117.020599, 42.0], [119.039398, 45.0], [123.577003, 62.0], [127.038498, 149.0], [129.020493, 74.0], [131.033997, 81.0], [145.050598, 299.0], [163.024094, 57.0], [175.026794, 77.0], [179.057007, 218.0], [187.059296, 32.0], [193.034607, 999.0], [229.076096, 51.0], [274.102814, 44.0], [307.101196, 82.0], [329.041107, 31.0], [331.106812, 69.0], [346.177185, 104.0], [367.125885, 41.0], [409.345001, 64.0], [433.406586, 30.0], [435.15271, 628.0], [435.617004, 29.0], [436.153809, 63.0], [439.299988, 31.0], [439.355408, 46.0], [453.154297, 45.0], [453.314514, 41.0], [455.318115, 336.0], [456.321198, 73.0], [573.255981, 33.0], [574.309021, 36.0], [675.283081, 134.0], [675.337402, 118.0], [675.786621, 62.0], [693.340393, 135.0], [694.357788, 60.0], [697.3255, 82.0], [698.34552, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-Anisic acid (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:1178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337292", "EXTRACTSCAN": "15753", "SCANS": "15753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-5900000000-37103faa66d500789826"}, "peaks": [[59.013699, 237.0], [71.013802, 115.0], [75.008698, 35.0], [85.029503, 45.0], [89.024399, 33.0], [93.034599, 910.0], [95.050201, 57.0], [101.024498, 49.0], [107.050301, 257.0], [113.024498, 41.0], [119.050201, 29.0], [121.029503, 146.0], [123.045197, 317.0], [133.029602, 50.0], [135.045197, 167.0], [149.024399, 90.0], [150.032303, 77.0], [151.0401, 999.0], [202.078796, 199.0], [202.095795, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 79.9481 Da; putative annotation: N/A; putative formula: HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060067:scan:110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337293", "EXTRACTSCAN": "15754", "SCANS": "15754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2910000000-a5bf93d5b8727fadfaba"}, "peaks": [[65.395203, 20.0], [67.072197, 20.0], [67.566299, 18.0], [68.230003, 15.0], [68.587097, 16.0], [72.529602, 17.0], [75.32, 15.0], [79.322304, 16.0], [81.940804, 16.0], [84.799004, 16.0], [91.342003, 17.0], [92.822701, 15.0], [95.298103, 19.0], [96.960098, 339.0], [96.9692, 18.0], [102.723, 18.0], [109.968803, 17.0], [111.0495, 22.0], [113.024696, 24.0], [123.1586, 20.0], [126.391502, 15.0], [127.973999, 15.0], [131.457504, 30.0], [131.472107, 42.0], [131.4832, 58.0], [131.492203, 69.0], [131.502304, 62.0], [131.509293, 39.0], [131.514999, 26.0], [131.523407, 20.0], [131.538498, 21.0], [131.5457, 24.0], [138.970001, 30.0], [139.503601, 17.0], [149.528702, 15.0], [157.369293, 17.0], [158.293701, 17.0], [175.024506, 76.0], [182.2715, 18.0], [192.980606, 25.0], [193.035202, 999.0], [194.038803, 25.0], [196.1241, 16.0], [198.761902, 25.0], [205.703705, 16.0], [206.6194, 19.0], [225.818207, 17.0], [236.970901, 75.0], [254.9814, 214.0], [259.059906, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzene-1,2,4-triol (delta mass: 9.9829 Da; putative annotation: N/A; putative formula: C15H24N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "135.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:1479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337294", "EXTRACTSCAN": "15755", "SCANS": "15755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7900000000-d286cc586ce494caf994"}, "peaks": [[79.017197, 863.0], [84.585297, 10.0], [91.0177, 49.0], [93.033401, 50.0], [95.0121, 59.0], [97.027901, 493.0], [107.012199, 204.0], [107.018898, 11.0], [108.020798, 33.0], [123.007896, 44.0], [125.022903, 999.0], [129.092194, 11.0], [134.863907, 59.0], [134.893997, 16.0], [135.007401, 238.0], [135.043793, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 40.0 eV (delta mass: 356.2025 Da; putative annotation: N/A; putative formula: C22H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:1648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337295", "EXTRACTSCAN": "15756", "SCANS": "15756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btj-3109033000-07e3b7a5759151936dce"}, "peaks": [[59.010502, 30.0], [59.014099, 413.0], [62.934299, 17.0], [71.014297, 215.0], [77.479103, 42.0], [85.0299, 42.0], [89.024803, 265.0], [90.071899, 18.0], [101.025002, 188.0], [113.025002, 108.0], [119.035797, 102.0], [173.097702, 125.0], [173.128494, 19.0], [179.108505, 24.0], [261.151215, 34.0], [309.185913, 41.0], [311.2034, 790.0], [311.248993, 39.0], [313.217102, 51.0], [315.193695, 22.0], [327.195496, 26.0], [329.214111, 283.0], [337.18219, 311.0], [355.192993, 999.0], [373.20401, 53.0], [491.266693, 36.0], [517.245178, 388.0], [519.259277, 95.0], [535.257202, 381.0], [560.895874, 18.0], [577.263306, 29.0], [656.918213, 19.0], [697.31073, 952.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 308.1275 Da; putative annotation: N/A; putative formula: C10H24N6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:1513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337296", "EXTRACTSCAN": "15757", "SCANS": "15757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6931100000-eb32c0e736b853c1874e"}, "peaks": [[51.117599, 101.0], [53.5569, 99.0], [59.014198, 857.0], [66.419098, 103.0], [67.510597, 112.0], [71.014297, 435.0], [75.009003, 276.0], [77.683502, 106.0], [82.492104, 110.0], [85.029999, 343.0], [86.604103, 97.0], [87.009499, 150.0], [89.025002, 244.0], [95.409698, 108.0], [99.009399, 325.0], [101.0252, 203.0], [106.182701, 111.0], [116.929298, 440.0], [127.001801, 557.0], [129.020294, 367.0], [130.785599, 101.0], [134.037796, 722.0], [134.744705, 99.0], [142.326294, 102.0], [161.047699, 125.0], [164.028198, 100.0], [177.0224, 175.0], [177.040802, 999.0], [178.028198, 666.0], [179.034805, 157.0], [191.056793, 247.0], [201.982895, 123.0], [223.132904, 170.0], [230.291397, 99.0], [249.111893, 368.0], [275.093597, 404.0], [293.103485, 651.0], [307.120087, 339.0], [331.175812, 151.0], [349.043915, 124.0], [467.157196, 156.0], [485.084686, 155.0], [485.167694, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Morpholinomethyl)-1H-indole-6-carboxylic acid (delta mass: 2.3912 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S025:scan:6061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337297", "EXTRACTSCAN": "15758", "SCANS": "15758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-91b173a6d20dd28a5ead"}, "peaks": [[121.0326, 28.0], [146.047394, 124.0], [215.128494, 392.0], [255.087997, 41.0], [257.04541, 41.0], [257.054901, 124.0], [259.117096, 999.0], [260.015991, 207.0], [260.044495, 124.0], [260.949707, 124.0], [261.009491, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro-ferulic acid sulfate (delta mass: 270.9769 Da; putative annotation: N/A; putative formula: C6H5N7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S051:scan:5246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337298", "EXTRACTSCAN": "15759", "SCANS": "15759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0591070000-40b621274b9e0e5879e3"}, "peaks": [[119.051399, 101.0], [135.048492, 55.0], [136.054001, 109.0], [148.077698, 143.0], [149.061295, 70.0], [151.076202, 112.0], [153.030807, 302.0], [162.022705, 88.0], [183.041397, 71.0], [195.066498, 437.0], [196.067505, 81.0], [197.069, 76.0], [243.061005, 404.0], [244.063507, 59.0], [246.044205, 383.0], [247.049393, 66.0], [275.023193, 999.0], [276.021515, 214.0], [277.0224, 81.0], [278.062286, 91.0], [279.032104, 87.0], [280.086395, 69.0], [297.002014, 121.0], [304.088593, 95.0], [312.976898, 164.0], [342.098297, 53.0], [487.132599, 70.0], [503.125092, 123.0], [504.156403, 58.0], [509.107086, 129.0], [509.132599, 75.0], [510.115601, 111.0], [511.060394, 72.0], [511.168396, 59.0], [512.075012, 72.0], [512.109497, 55.0], [516.118286, 56.0], [519.094971, 335.0], [520.09552, 137.0], [521.086792, 59.0], [522.067078, 167.0], [523.093323, 52.0], [523.127014, 69.0], [524.15033, 59.0], [525.070679, 119.0], [525.093018, 170.0], [527.158875, 56.0], [528.068115, 105.0], [529.064697, 76.0], [541.123779, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 693.627 Da; putative annotation: N/A; putative formula: C43H83NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "872.683000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H7_neg2_BR1:scan:12475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337299", "EXTRACTSCAN": "15760", "SCANS": "15760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-7900101060-534fc91ca526a3b70b8a"}, "peaks": [[69.256203, 15.0], [69.259697, 438.0], [71.012398, 139.0], [89.022903, 441.0], [91.855598, 50.0], [97.267097, 30.0], [97.975899, 30.0], [101.023003, 210.0], [112.851898, 19.0], [113.023499, 120.0], [119.033699, 327.0], [123.136803, 19.0], [131.033798, 36.0], [131.613403, 21.0], [143.033707, 82.0], [149.044006, 36.0], [159.756805, 23.0], [161.044693, 108.0], [179.055206, 321.0], [188.762207, 21.0], [219.007904, 25.0], [341.529602, 21.0], [367.35791, 30.0], [422.401794, 174.0], [517.68512, 21.0], [664.624023, 291.0], [826.678772, 999.0], [827.672791, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 573.1943 Da; putative annotation: N/A; putative formula: C32H35N3OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "752.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337300", "EXTRACTSCAN": "15761", "SCANS": "15761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0i-9712010000-93946e12b1e8529d55fe"}, "peaks": [[59.013599, 999.0], [61.557301, 413.0], [71.013802, 699.0], [78.959396, 524.0], [85.4571, 391.0], [87.008904, 678.0], [89.024803, 492.0], [90.878098, 401.0], [91.995102, 534.0], [100.4422, 448.0], [101.0252, 799.0], [113.025703, 478.0], [119.035797, 946.0], [138.919495, 464.0], [140.460999, 418.0], [179.057098, 500.0], [221.067703, 655.0], [299.046112, 423.0], [372.139099, 430.0], [383.120789, 719.0], [587.186279, 773.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AC000427 Citrinin|Antimycin|(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 74.0043 Da; putative annotation: N/A; putative formula: CH3N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ra.ac._2-A,7_01_16856:scan:426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337301", "EXTRACTSCAN": "15762", "SCANS": "15762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1980000000-46cfd6cfe58648aee55a"}, "peaks": [[57.111599, 42.0], [62.716999, 84.0], [64.403397, 82.0], [66.7071, 62.0], [68.225197, 48.0], [100.041199, 78.0], [101.030197, 122.0], [108.762299, 48.0], [114.475098, 72.0], [115.9244, 56.0], [117.6054, 66.0], [123.289703, 42.0], [124.0429, 92.0], [126.296097, 82.0], [133.067993, 118.0], [134.064102, 106.0], [135.084595, 84.0], [143.092499, 238.0], [145.0634, 122.0], [146.036804, 60.0], [157.052795, 74.0], [159.072495, 52.0], [160.089294, 70.0], [161.096802, 420.0], [163.061401, 50.0], [169.9263, 78.0], [174.110001, 60.0], [175.705597, 82.0], [186.058899, 66.0], [186.701004, 44.0], [186.996307, 80.0], [187.084106, 102.0], [188.704102, 50.0], [189.053207, 54.0], [199.459503, 40.0], [204.317093, 114.0], [205.086807, 999.0], [205.499695, 42.0], [206.087799, 174.0], [215.356598, 60.0], [218.070908, 80.0], [228.741699, 64.0], [231.065994, 102.0], [243.066803, 88.0], [249.078293, 364.0], [250.068893, 50.0], [256.04599, 64.0], [259.752808, 114.0], [261.083893, 168.0], [262.069611, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 240.1754 Da; putative annotation: N/A; putative formula: C13H25N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_3_NEG_C18:scan:10373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337302", "EXTRACTSCAN": "15763", "SCANS": "15763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ui-9510300000-59d84c1fdd465aec428f"}, "peaks": [[52.689602, 89.0], [57.0345, 158.0], [59.013699, 500.0], [69.101196, 83.0], [71.013702, 475.0], [72.993301, 186.0], [73.029503, 131.0], [75.008598, 523.0], [78.959099, 189.0], [85.029297, 593.0], [87.008499, 418.0], [89.024399, 136.0], [92.2043, 98.0], [95.014099, 99.0], [99.008301, 99.0], [100.933403, 141.0], [103.003304, 131.0], [108.402496, 105.0], [111.610603, 89.0], [113.0243, 697.0], [116.9282, 299.0], [152.996002, 477.0], [163.650299, 101.0], [193.035904, 117.0], [200.284302, 87.0], [239.166, 137.0], [257.176697, 446.0], [259.131287, 114.0], [319.158295, 108.0], [331.708313, 116.0], [415.252411, 105.0], [433.210114, 999.0], [433.261108, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 486.1491 Da; putative annotation: N/A; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_22:scan:1400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337303", "EXTRACTSCAN": "15764", "SCANS": "15764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4100015296-9c68f5b24faac27890fd"}, "peaks": [[528.270691, 767.0], [545.176025, 344.0], [545.176025, 458.0], [647.193481, 381.0], [647.19751, 384.0], [647.201599, 406.0], [647.201599, 436.0], [647.201599, 446.0], [647.201599, 982.0], [648.204285, 391.0], [648.208374, 433.0], [665.206421, 419.0], [750.211792, 443.0], [767.239807, 508.0], [767.244202, 541.0], [767.252991, 341.0], [767.252991, 563.0], [827.26178, 588.0], [827.26178, 999.0], [827.266418, 678.0], [827.266418, 742.0], [827.266418, 757.0], [827.266418, 867.0], [827.270874, 488.0], [827.275513, 561.0], [827.289185, 349.0], [828.276611, 384.0], [869.26593, 416.0], [869.280029, 396.0], [911.278687, 428.0], [911.278687, 511.0], [911.28833, 349.0], [912.286194, 468.0], [912.291016, 366.0], [929.290222, 431.0], [929.299927, 428.0], [929.304688, 409.0], [989.308105, 486.0], [989.318115, 518.0], [989.32312, 339.0], [989.32312, 496.0], [1031.311768, 488.0], [1031.332153, 384.0], [1032.337646, 416.0], [1073.319092, 825.0], [1073.324341, 456.0], [1073.334717, 466.0], [1074.339478, 389.0], [1151.282471, 421.0], [1151.325562, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337304", "EXTRACTSCAN": "15765", "SCANS": "15765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8930000000-3f62bfbba46dbeba56ea"}, "peaks": [[50.8246, 34.0], [52.088501, 34.0], [53.165401, 38.0], [59.012798, 197.0], [61.112598, 38.0], [67.417297, 41.0], [73.028397, 113.0], [81.0336, 61.0], [85.028297, 66.0], [86.702301, 39.0], [87.007698, 999.0], [89.0233, 109.0], [99.0075, 47.0], [101.0233, 140.0], [103.039299, 44.0], [105.598, 38.0], [108.984497, 39.0], [109.824898, 46.0], [113.0233, 141.0], [115.002899, 58.0], [116.272697, 42.0], [117.018303, 86.0], [119.033997, 74.0], [125.023399, 178.0], [129.018097, 77.0], [131.033997, 135.0], [135.028503, 44.0], [140.838699, 40.0], [145.013306, 184.0], [151.381104, 41.0], [151.6978, 37.0], [162.944, 40.0], [164.832306, 43.0], [165.966507, 47.0], [177.039597, 174.0], [177.0634, 43.0], [188.460098, 37.0], [204.835403, 39.0], [211.612595, 41.0], [217.875305, 87.0], [225.821594, 45.0], [236.977707, 44.0], [265.056, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:34_b1t3_Pbt:scan:1396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337305", "EXTRACTSCAN": "15766", "SCANS": "15766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-d50777698912e4b37ee8"}, "peaks": [[58.028599, 12.0], [100.075996, 15.0], [101.059998, 11.0], [145.065201, 14.0], [154.123093, 37.0], [156.080795, 12.0], [157.052505, 60.0], [170.059799, 27.0], [171.068207, 110.0], [172.076096, 999.0], [186.055496, 91.0], [198.092194, 212.0], [198.111893, 13.0], [199.062897, 26.0], [200.071594, 17.0], [214.087402, 63.0], [242.081802, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:2353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337306", "EXTRACTSCAN": "15767", "SCANS": "15767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9500000000-6fb585e05980d9518609"}, "peaks": [[55.164398, 34.0], [57.033199, 226.0], [59.012501, 479.0], [62.785801, 38.0], [67.3078, 36.0], [69.033302, 47.0], [71.012299, 312.0], [71.830498, 44.0], [72.991699, 85.0], [75.007202, 268.0], [85.028, 636.0], [87.007401, 139.0], [89.023003, 136.0], [95.012398, 144.0], [97.027901, 95.0], [97.071098, 40.0], [99.007103, 174.0], [99.043503, 55.0], [103.001999, 63.0], [113.023003, 999.0], [115.002296, 54.0], [117.017899, 97.0], [123.0438, 86.0], [125.023499, 77.0], [129.018402, 74.0], [141.054306, 53.0], [164.535904, 44.0], [183.065506, 135.0], [279.087585, 51.0], [287.042114, 46.0], [325.142303, 46.0], [359.098785, 273.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 85.9999 Da; putative annotation: N/A; putative formula: C3H2O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:1812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337307", "EXTRACTSCAN": "15768", "SCANS": "15768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1920000000-1b4f21bf69c457689ffc"}, "peaks": [[55.017399, 34.0], [57.033199, 20.0], [59.012501, 59.0], [66.033401, 20.0], [67.017601, 19.0], [69.812202, 42.0], [71.012299, 16.0], [79.955902, 21.0], [81.033203, 33.0], [83.012398, 47.0], [93.033096, 33.0], [95.012299, 32.0], [95.049004, 194.0], [97.064598, 111.0], [107.049103, 82.0], [107.085297, 22.0], [108.020103, 49.0], [109.038803, 20.0], [109.064201, 52.0], [110.035797, 22.0], [121.064301, 25.0], [123.007103, 39.0], [123.043198, 36.0], [123.079803, 43.0], [125.022598, 20.0], [125.059303, 307.0], [133.064697, 120.0], [135.043793, 72.0], [136.051697, 192.0], [137.022995, 27.0], [138.030899, 506.0], [141.054504, 19.0], [151.063293, 25.0], [151.075195, 550.0], [153.054398, 999.0], [153.072601, 15.0], [162.030807, 153.0], [165.018097, 49.0], [171.064804, 38.0], [177.054092, 123.0], [177.090897, 25.0], [195.0289, 24.0], [195.065399, 278.0], [195.101105, 40.0], [221.008804, 23.0], [221.044601, 19.0], [224.030701, 15.0], [239.019608, 76.0], [239.055496, 901.0], [239.089493, 62.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 77.978 Da; putative annotation: N/A; putative formula: CH2O2S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337308", "EXTRACTSCAN": "15769", "SCANS": "15769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-863466fb56f7f59ceb16"}, "peaks": [[65.046303, 61.0], [79.957298, 152.0], [80.960701, 34.0], [80.9645, 85.0], [109.027702, 40.0], [123.043701, 84.0], [137.022995, 100.0], [151.0392, 961.0], [151.071701, 47.0], [152.046005, 999.0], [152.062607, 70.0], [153.048599, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 132.0415 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "568.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337309", "EXTRACTSCAN": "15770", "SCANS": "15770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0109310000-b7370321d5435816ec52"}, "peaks": [[119.050903, 270.0], [139.079498, 18.0], [145.030899, 122.0], [261.117493, 28.0], [262.109009, 28.0], [273.153687, 13.0], [274.114288, 11.0], [285.170288, 18.0], [286.11499, 22.0], [290.183289, 84.0], [290.200897, 43.0], [302.181793, 19.0], [304.137085, 15.0], [315.175507, 24.0], [316.168793, 999.0], [317.168793, 51.0], [320.219696, 12.0], [328.166199, 138.0], [329.173492, 34.0], [332.212006, 16.0], [338.140991, 12.0], [344.196289, 81.0], [345.181702, 28.0], [345.190887, 20.0], [358.180695, 140.0], [362.211914, 12.0], [362.227997, 21.0], [370.183807, 102.0], [385.182312, 44.0], [388.190796, 725.0], [389.189514, 13.0], [400.189911, 74.0], [412.180786, 24.0], [412.201813, 36.0], [436.229187, 548.0], [437.224701, 42.0], [448.21991, 39.0], [478.22821, 98.0], [490.245087, 22.0], [490.272186, 19.0], [508.249786, 246.0], [508.288605, 20.0], [509.245789, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 324.1938 Da; putative annotation: N/A; putative formula: C18H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097042_n:scan:1252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337310", "EXTRACTSCAN": "15771", "SCANS": "15771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9801020000-8d4e2ce39b2cb638591f"}, "peaks": [[50.352299, 145.0], [56.068501, 122.0], [57.033199, 157.0], [59.012402, 715.0], [71.012299, 678.0], [72.502403, 128.0], [73.027901, 240.0], [76.747498, 126.0], [77.718697, 141.0], [85.028, 311.0], [87.043503, 149.0], [89.023003, 345.0], [99.043503, 178.0], [101.023102, 999.0], [113.023003, 474.0], [129.017899, 143.0], [143.961502, 144.0], [149.226593, 144.0], [153.586105, 129.0], [161.045303, 653.0], [197.044693, 699.0], [219.683594, 123.0], [263.134491, 162.0], [331.641907, 140.0], [353.197693, 360.0], [371.212799, 159.0], [496.623199, 145.0], [503.250305, 795.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 138.0683 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337311", "EXTRACTSCAN": "15772", "SCANS": "15772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9523000000-98914bdeb759428ca9e8"}, "peaks": [[57.0336, 206.0], [58.607101, 160.0], [59.012699, 526.0], [60.237999, 166.0], [60.870098, 216.0], [64.263199, 171.0], [69.033096, 244.0], [71.012802, 221.0], [72.992302, 969.0], [73.028397, 684.0], [80.8881, 173.0], [81.5755, 183.0], [85.028603, 477.0], [87.007797, 459.0], [89.2257, 173.0], [90.047203, 188.0], [97.028198, 275.0], [97.064499, 234.0], [101.024002, 233.0], [111.043999, 318.0], [113.0233, 306.0], [115.038696, 308.0], [123.044098, 322.0], [123.196999, 180.0], [125.0597, 395.0], [135.0811, 196.0], [137.060699, 212.0], [149.096893, 236.0], [151.075104, 237.0], [155.070496, 303.0], [163.074493, 250.0], [193.085693, 241.0], [202.753799, 188.0], [224.364304, 511.0], [269.10141, 268.0], [269.130707, 249.0], [287.111786, 225.0], [313.093689, 333.0], [331.099091, 999.0], [331.138306, 682.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 616.3987 Da; putative annotation: Massbank:PR305317 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337312", "EXTRACTSCAN": "15773", "SCANS": "15773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-8910000200-d64bb92777bda4ebcf5f"}, "peaks": [[59.012798, 797.0], [71.012802, 582.0], [85.028397, 256.0], [89.023399, 656.0], [101.023399, 999.0], [113.023201, 379.0], [115.305, 116.0], [119.034103, 193.0], [150.6306, 122.0], [161.044693, 397.0], [179.055603, 189.0], [225.128906, 297.0], [237.4431, 132.0], [458.532501, 116.0], [650.237122, 147.0], [749.44812, 394.0], [785.10907, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 102.0315 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-2_IR002__047:scan:3780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337313", "EXTRACTSCAN": "15774", "SCANS": "15774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8590000000-ffbe9e116a3c5649a63a"}, "peaks": [[56.773399, 34.0], [59.012199, 238.0], [63.521301, 34.0], [71.012398, 353.0], [71.321098, 37.0], [73.027901, 57.0], [74.524803, 40.0], [85.028, 72.0], [89.022797, 104.0], [101.022797, 340.0], [111.367203, 42.0], [113.022697, 161.0], [121.049599, 85.0], [202.897507, 43.0], [283.263611, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 810.2698 Da; putative annotation: Verbascose; putative formula: C30H50O25)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B3:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337314", "EXTRACTSCAN": "15775", "SCANS": "15775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-7900000000-5a5d7c6bf6df3cbada52"}, "peaks": [[55.979401, 114.0], [59.014099, 297.0], [71.014198, 530.0], [72.9935, 304.0], [73.0299, 159.0], [78.959396, 202.0], [83.014702, 265.0], [85.0298, 591.0], [87.009102, 537.0], [89.018799, 114.0], [89.025002, 431.0], [95.014702, 163.0], [97.030098, 276.0], [98.265602, 107.0], [99.0093, 176.0], [100.040901, 302.0], [101.025101, 507.0], [112.0411, 203.0], [113.025002, 999.0], [119.0355, 244.0], [125.0252, 222.0], [126.056396, 221.0], [127.0411, 263.0], [129.019699, 140.0], [131.035904, 134.0], [142.052094, 242.0], [143.035995, 205.0], [154.052505, 156.0], [161.046005, 695.0], [179.057007, 282.0], [221.067307, 383.0], [291.924988, 115.0], [383.119385, 134.0], [892.474487, 140.0], [989.351379, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380672-01!2-[3-(6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl)-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (delta mass: 592.3256 Da; putative annotation: N/A; putative formula: C33H52O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1183.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_GA9_01_3300:scan:365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337315", "EXTRACTSCAN": "15776", "SCANS": "15776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0702090000-1ecdde4a6edb5e539ad7"}, "peaks": [[120.061096, 56.0], [134.885498, 10.0], [135.082001, 879.0], [136.084793, 49.0], [153.092804, 13.0], [155.1129, 13.0], [173.119095, 51.0], [175.114395, 14.0], [179.071106, 25.0], [195.1436, 11.0], [233.153793, 16.0], [287.200012, 62.0], [331.190094, 135.0], [333.211212, 38.0], [393.230103, 135.0], [394.230713, 15.0], [469.292511, 30.0], [487.307495, 93.0], [488.311096, 12.0], [529.327515, 17.0], [530.315491, 13.0], [547.329224, 32.0], [589.311829, 14.0], [591.318787, 999.0], [592.325684, 217.0], [593.334106, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 135.0722 Da; putative annotation: N/A; putative formula: C2H9N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_13-01:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337316", "EXTRACTSCAN": "15777", "SCANS": "15777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6920000000-ef7dc0600c1091a9e50a"}, "peaks": [[59.013199, 153.0], [71.013298, 154.0], [72.992599, 180.0], [73.028999, 87.0], [74.0242, 58.0], [78.958603, 348.0], [80.964699, 54.0], [85.029198, 105.0], [87.008499, 117.0], [88.0401, 61.0], [89.024101, 225.0], [96.960098, 106.0], [96.969498, 999.0], [101.0243, 109.0], [103.003601, 78.0], [110.985298, 278.0], [113.024498, 144.0], [114.056099, 172.0], [115.003799, 147.0], [115.0877, 62.0], [116.0718, 41.0], [119.035103, 38.0], [122.024902, 67.0], [128.0354, 79.0], [131.034897, 89.0], [133.014297, 440.0], [134.0177, 42.0], [145.098495, 42.0], [146.045807, 76.0], [148.0439, 467.0], [149.046707, 46.0], [154.014496, 72.0], [173.093307, 121.0], [175.024994, 69.0], [180.066895, 47.0], [187.108795, 133.0], [191.056503, 52.0], [193.0354, 406.0], [198.917999, 355.0], [216.034195, 41.0], [216.928497, 190.0], [217.083099, 43.0], [217.119507, 176.0], [230.114594, 39.0], [230.944397, 70.0], [231.098694, 192.0], [231.135406, 38.0], [232.082703, 40.0], [245.1147, 39.0], [278.871796, 93.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 430.2553 Da; putative annotation: N/A; putative formula: C19H30N10O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:11573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337317", "EXTRACTSCAN": "15778", "SCANS": "15778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mc9-9710000000-53ce65171d76f22d5f2f"}, "peaks": [[50.236198, 57.0], [53.253899, 60.0], [54.828701, 71.0], [57.033901, 68.0], [59.0131, 685.0], [62.400101, 73.0], [63.398201, 64.0], [70.598099, 66.0], [71.013199, 831.0], [72.257896, 67.0], [73.028801, 285.0], [73.0308, 88.0], [78.172096, 74.0], [83.013298, 167.0], [85.0289, 346.0], [89.023804, 437.0], [91.913902, 333.0], [99.797096, 80.0], [101.024002, 999.0], [102.027702, 74.0], [110.1026, 87.0], [113.0243, 478.0], [125.024101, 99.0], [131.034698, 635.0], [134.632599, 82.0], [161.045395, 471.0], [169.014297, 80.0], [205.086899, 114.0], [248.621201, 94.0], [249.111099, 167.0], [282.351501, 78.0], [300.998901, 131.0], [327.185791, 89.0], [413.254089, 143.0], [428.802094, 100.0], [461.044098, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 284.1986 Da; putative annotation: N/A; putative formula: C16H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:10567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337318", "EXTRACTSCAN": "15779", "SCANS": "15779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9720000000-7a2680020e2b44f737d8"}, "peaks": [[50.816002, 154.0], [58.632, 175.0], [58.676399, 155.0], [58.9212, 150.0], [59.013199, 992.0], [60.208099, 175.0], [61.010399, 160.0], [70.379601, 161.0], [71.013298, 999.0], [72.360397, 170.0], [72.554802, 173.0], [72.690102, 177.0], [73.028801, 366.0], [77.053001, 175.0], [82.585701, 180.0], [85.028999, 274.0], [86.403, 176.0], [89.024101, 722.0], [91.912804, 273.0], [101.0242, 778.0], [113.024399, 851.0], [128.398697, 176.0], [131.071503, 188.0], [133.629105, 202.0], [146.938797, 198.0], [155.588104, 203.0], [161.045502, 724.0], [169.014404, 358.0], [174.955902, 390.0], [177.473297, 182.0], [180.754593, 185.0], [192.954803, 199.0], [204.937103, 205.0], [215.129196, 248.0], [223.120895, 174.0], [239.791306, 217.0], [241.595993, 210.0], [253.463699, 219.0], [255.486694, 208.0], [277.3862, 202.0], [410.201508, 204.0], [434.706604, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 625.3973 Da; putative annotation: N/A; putative formula: C31H56N5O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-GM_n:scan:4420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337319", "EXTRACTSCAN": "15780", "SCANS": "15780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8971000000-c5932acff9d71d03d8f2"}, "peaks": [[83.012802, 145.0], [84.044197, 38.0], [87.002197, 69.0], [87.007896, 999.0], [87.013901, 63.0], [88.0112, 85.0], [89.0233, 75.0], [96.968399, 39.0], [100.039497, 86.0], [101.023399, 94.0], [108.044296, 48.0], [109.028801, 64.0], [112.039703, 84.0], [113.023697, 121.0], [119.034103, 51.0], [126.055397, 195.0], [127.058601, 44.0], [138.055298, 124.0], [139.058304, 37.0], [142.050095, 224.0], [143.033798, 58.0], [150.055298, 44.0], [152.996002, 34.0], [154.050201, 156.0], [168.065796, 103.0], [170.044907, 102.0], [231.955902, 31.0], [249.7901, 33.0], [272.078888, 38.0], [280.482697, 36.0], [283.265106, 72.0], [284.267792, 46.0], [290.052887, 65.0], [290.088104, 748.0], [291.0914, 243.0], [292.092896, 97.0], [305.024109, 86.0], [305.064209, 69.0], [381.687408, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 17.0621 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S5:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337320", "EXTRACTSCAN": "15781", "SCANS": "15781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8900000000-72455c1e7029d72aa1e2"}, "peaks": [[57.0331, 83.0], [59.012402, 286.0], [71.012299, 158.0], [72.9916, 67.0], [75.007301, 999.0], [78.957497, 188.0], [85.028, 120.0], [87.007202, 389.0], [89.022903, 185.0], [96.968201, 276.0], [99.007301, 230.0], [101.022903, 40.0], [103.002296, 128.0], [104.0056, 44.0], [105.017899, 480.0], [110.983902, 290.0], [111.007202, 83.0], [129.018097, 973.0], [130.990997, 41.0], [141.018097, 38.0], [147.028702, 292.0], [159.028793, 286.0], [177.039597, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 152.0956 Da; putative annotation: N/A; putative formula: C8H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:6447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337321", "EXTRACTSCAN": "15782", "SCANS": "15782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-9873000000-83247d5d16d1f1bd6d7f"}, "peaks": [[55.803902, 135.0], [59.012798, 622.0], [61.9953, 154.0], [71.012802, 468.0], [73.028801, 168.0], [74.023697, 175.0], [88.491501, 148.0], [89.023399, 306.0], [113.0233, 274.0], [116.070099, 135.0], [128.034302, 147.0], [130.086304, 204.0], [135.029999, 139.0], [137.353394, 122.0], [160.036804, 127.0], [169.097198, 779.0], [195.114304, 137.0], [216.057007, 136.0], [259.108795, 201.0], [261.063904, 142.0], [263.113312, 160.0], [285.110413, 999.0], [287.100189, 208.0], [331.086487, 198.0], [331.132904, 287.0], [331.177795, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methylpyrrole-2,4-dicarboxylic Acid (delta mass: 175.9656 Da; putative annotation: N/A; putative formula: C2H2N4O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_29:scan:13575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337322", "EXTRACTSCAN": "15783", "SCANS": "15783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0291000000-75f3e681b30928b723ef"}, "peaks": [[140.950104, 306.0], [168.035706, 400.0], [170.213699, 50.0], [172.982193, 529.0], [185.945999, 246.0], [187.278793, 222.0], [212.009094, 218.0], [212.013702, 118.0], [212.025299, 356.0], [212.029907, 178.0], [226.979507, 687.0], [226.981903, 292.0], [227.978897, 312.0], [227.981293, 396.0], [227.986099, 623.0], [227.986099, 999.0], [228.966003, 128.0], [245.991699, 232.0], [256.002991, 440.0], [256.015686, 232.0], [256.018188, 454.0], [256.020813, 292.0], [256.252197, 154.0], [257.010803, 212.0], [257.910797, 50.0], [300.004913, 549.0], [301.002014, 60.0], [328.441193, 50.0], [343.56311, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isousnic acid (delta mass: 162.0528 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:11092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337323", "EXTRACTSCAN": "15784", "SCANS": "15784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0019000000-6c5fad797c4aeb545c2a"}, "peaks": [[56.710602, 24.0], [63.982101, 27.0], [71.013199, 37.0], [82.011902, 28.0], [107.414497, 26.0], [113.024399, 30.0], [123.959503, 28.0], [126.795097, 29.0], [169.014297, 43.0], [174.955902, 45.0], [196.944, 30.0], [223.133896, 108.0], [285.0401, 286.0], [286.043701, 83.0], [313.035187, 286.0], [314.039093, 91.0], [328.058899, 493.0], [329.062195, 87.0], [343.061188, 51.0], [343.082092, 999.0], [344.08551, 170.0], [362.724915, 37.0], [492.747589, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranose, 6-[(2E)-3-phenyl-2-propenoate] 1-(3,4,5-trihydroxybenzoate) (delta mass: 67.9886 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:9935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337324", "EXTRACTSCAN": "15785", "SCANS": "15785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmj-2913200000-05c48b2f88ac1168b2aa"}, "peaks": [[60.625198, 133.0], [61.584999, 133.0], [62.341702, 141.0], [64.578102, 160.0], [65.0243, 140.0], [76.9076, 157.0], [87.296501, 154.0], [123.008904, 314.0], [125.024498, 547.0], [143.914703, 166.0], [147.044693, 356.0], [151.003693, 621.0], [161.060394, 241.0], [169.014099, 999.0], [174.164703, 176.0], [189.091904, 233.0], [189.433304, 195.0], [211.024597, 246.0], [295.134094, 277.0], [300.999115, 567.0], [302.624512, 183.0], [309.714111, 177.0], [339.835388, 184.0], [379.086487, 230.0], [383.652802, 173.0], [438.821686, 187.0], [461.108093, 534.0], [478.358795, 170.0], [518.459778, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin H2 (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230621_PGH2_ox:scan:2308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337325", "EXTRACTSCAN": "15786", "SCANS": "15786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01c9-0496000000-4766122a24cf532c8c91"}, "peaks": [[57.0345, 38.0], [59.013802, 97.0], [69.0345, 24.0], [83.050201, 25.0], [85.065804, 17.0], [97.065804, 25.0], [106.042297, 17.0], [107.050201, 32.0], [109.065903, 34.0], [113.097099, 21.0], [121.065804, 61.0], [124.052902, 77.0], [125.060799, 24.0], [135.045105, 57.0], [135.081497, 86.0], [146.073593, 20.0], [147.117798, 46.0], [153.092102, 53.0], [158.0737, 17.0], [159.081406, 41.0], [160.089096, 16.0], [161.097, 37.0], [165.128601, 19.0], [171.118103, 16.0], [174.104797, 17.0], [178.099701, 25.0], [179.144104, 21.0], [187.112793, 17.0], [189.128494, 453.0], [191.107803, 81.0], [203.144196, 19.0], [205.123306, 23.0], [206.131104, 69.0], [207.138794, 58.0], [217.159607, 67.0], [229.196106, 129.0], [233.118301, 322.0], [235.170395, 35.0], [243.175201, 24.0], [247.206802, 27.0], [251.128906, 268.0], [253.196106, 22.0], [271.206696, 754.0], [273.186005, 104.0], [287.201813, 30.0], [289.217194, 391.0], [291.196014, 30.0], [315.196503, 999.0], [333.207001, 551.0], [351.217712, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 406.3088 Da; putative annotation: N/A; putative formula: C18H42N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337326", "EXTRACTSCAN": "15787", "SCANS": "15787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i6r-9700250000-c342a14d322df2b921fb"}, "peaks": [[52.132801, 28.0], [59.012901, 357.0], [62.820099, 45.0], [69.809097, 28.0], [71.0131, 513.0], [73.028801, 225.0], [83.013397, 89.0], [85.028702, 223.0], [89.024002, 135.0], [91.891098, 33.0], [99.008598, 63.0], [101.024101, 592.0], [113.024002, 229.0], [116.603897, 32.0], [117.031197, 32.0], [119.034401, 44.0], [143.034607, 52.0], [159.030197, 62.0], [161.045303, 311.0], [179.056, 45.0], [358.748199, 39.0], [403.305298, 390.0], [435.899902, 36.0], [565.358582, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 84.9774 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_F11_n:scan:25", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337327", "EXTRACTSCAN": "15788", "SCANS": "15788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9600000000-7d4fdf8a2a0934c1e953"}, "peaks": [[61.9869, 999.0], [92.927399, 13.0], [127.2854, 10.0], [134.059906, 110.0], [135.029099, 11.0], [148.704498, 10.0], [178.050003, 646.0], [263.029114, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_22:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]docosanamide (delta mass: 60.0727 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "680.671000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:24M.N5:scan:19299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337328", "EXTRACTSCAN": "15789", "SCANS": "15789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1016039000-5249830814fe6cd3bbbc"}, "peaks": [[59.012402, 147.0], [59.015499, 52.0], [237.219803, 98.0], [263.237213, 100.0], [263.242096, 46.0], [321.315491, 91.0], [321.319214, 79.0], [321.326508, 34.0], [338.339813, 105.0], [338.343597, 110.0], [339.322113, 49.0], [339.327789, 58.0], [339.331512, 52.0], [364.355499, 300.0], [380.347687, 33.0], [380.351715, 55.0], [572.575806, 55.0], [572.58313, 31.0], [588.562988, 31.0], [588.570374, 47.0], [588.575378, 53.0], [590.577087, 55.0], [590.582092, 88.0], [590.589478, 96.0], [620.597717, 999.0], [620.62323, 34.0], [621.599609, 108.0], [621.607178, 97.0], [621.619995, 36.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 280.11 Da; putative annotation: N/A; putative formula: C18H16O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_85RZM_GW-11047-Clat-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run353:scan:2427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337329", "EXTRACTSCAN": "15790", "SCANS": "15790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0540900000-5bfffe5181b1f907bbd2"}, "peaks": [[121.029503, 48.0], [136.016693, 42.0], [139.0401, 53.0], [145.065994, 14.0], [151.0401, 494.0], [165.055801, 15.0], [191.071304, 12.0], [202.078796, 91.0], [202.095901, 15.0], [202.100601, 10.0], [251.107803, 349.0], [263.107697, 13.0], [271.097595, 30.0], [297.113312, 74.0], [299.092499, 40.0], [311.092499, 21.0], [329.103088, 15.0], [355.134186, 15.0], [403.15509, 999.0], [449.123993, 76.0], [449.160614, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305630 Kaempferol-3-O-galactoside-7-O-rhamnoside (delta mass: 182.0382 Da; putative annotation: N/A; putative formula: C5H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:2667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337330", "EXTRACTSCAN": "15791", "SCANS": "15791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-b1c91cac897f709db648"}, "peaks": [[54.5825, 23.0], [57.6549, 21.0], [58.781601, 20.0], [60.712101, 23.0], [63.023102, 27.0], [68.555603, 25.0], [69.379402, 24.0], [79.295799, 26.0], [93.759598, 24.0], [117.0336, 87.0], [134.701004, 24.0], [147.454102, 25.0], [159.044006, 26.0], [180.493301, 27.0], [183.044693, 214.0], [211.039795, 68.0], [227.034698, 273.0], [255.0298, 729.0], [283.024994, 999.0], [284.032806, 607.0], [285.040314, 153.0], [337.1492, 25.0], [345.43869, 26.0], [369.390289, 24.0], [430.091095, 226.0], [499.976013, 36.0], [531.462097, 32.0], [593.151489, 252.0], [648.998291, 27.0], [722.287476, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 671.2469 Da; putative annotation: N/A; putative formula: C30H38N7O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "998.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:10705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337331", "EXTRACTSCAN": "15792", "SCANS": "15792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-7944102000-2bcdfb64b5b04a8c835f"}, "peaks": [[52.605999, 216.0], [55.216099, 202.0], [65.097702, 224.0], [65.240997, 209.0], [72.744102, 278.0], [75.378899, 223.0], [81.957802, 258.0], [83.049896, 464.0], [109.029297, 500.0], [114.923401, 295.0], [121.029602, 999.0], [125.103203, 255.0], [134.653702, 290.0], [205.0867, 432.0], [237.173294, 321.0], [280.765594, 311.0], [314.691498, 304.0], [320.1297, 361.0], [327.124512, 414.0], [427.696686, 337.0], [622.243774, 335.0], [675.197388, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 105.0431 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:2000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337332", "EXTRACTSCAN": "15793", "SCANS": "15793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0200095000-c0dca506aa60df00194c"}, "peaks": [[104.035202, 158.0], [113.026199, 11.0], [161.044693, 36.0], [179.056, 64.0], [221.069901, 18.0], [281.084015, 27.0], [323.100708, 17.0], [341.107605, 50.0], [383.115295, 11.0], [383.127808, 17.0], [425.13089, 10.0], [503.16391, 999.0], [608.207825, 581.0], [608.335876, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trachelosperogenin A1 (delta mass: 152.0114 Da; putative annotation: N/A; putative formula: C2HN8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:9944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337333", "EXTRACTSCAN": "15794", "SCANS": "15794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0000029000-532e9cbb6ead75796c0b"}, "peaks": [[313.055115, 10.0], [517.315491, 377.0], [518.319702, 34.0], [559.324829, 24.0], [651.317627, 33.0], [669.326172, 214.0], [670.326721, 25.0], [679.36853, 999.0], [680.370972, 113.0], [785.295776, 18.0], [785.437622, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 131.0604 Da; putative annotation: N/A; putative formula: C6H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El15644_14:scan:5020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337334", "EXTRACTSCAN": "15795", "SCANS": "15795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-35e907970ad54ad24ebe"}, "peaks": [[59.012699, 85.0], [71.012703, 102.0], [85.028297, 16.0], [88.039299, 168.0], [89.0233, 249.0], [101.0233, 103.0], [113.0233, 109.0], [119.033798, 104.0], [128.034195, 43.0], [130.019806, 12.0], [130.050003, 999.0], [130.061096, 109.0], [130.073593, 15.0], [131.053497, 28.0], [143.033798, 10.0], [148.042694, 274.0], [149.045395, 17.0], [161.044693, 19.0], [179.054993, 45.0], [220.063293, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 128.0479 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250ML_2NEG2:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337335", "EXTRACTSCAN": "15796", "SCANS": "15796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9412000000-8c67e7cae34f7aebdbda"}, "peaks": [[54.912998, 121.0], [59.012798, 999.0], [67.680397, 120.0], [71.012802, 714.0], [73.028397, 244.0], [82.106102, 108.0], [83.719902, 103.0], [85.028198, 473.0], [88.904503, 138.0], [89.023201, 422.0], [96.9589, 205.0], [101.023499, 815.0], [113.0233, 270.0], [133.561203, 148.0], [146.501205, 121.0], [151.077499, 118.0], [160.843399, 112.0], [193.071793, 247.0], [221.263901, 328.0], [257.009399, 138.0], [303.160309, 132.0], [339.079895, 241.0], [339.128601, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 316.1882 Da; putative annotation: N/A; putative formula: C16H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337336", "EXTRACTSCAN": "15797", "SCANS": "15797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400700000-a9bcb197654cd18468ec"}, "peaks": [[51.151798, 15.0], [51.8452, 18.0], [57.033798, 31.0], [58.005199, 43.0], [59.0107, 24.0], [59.013199, 226.0], [70.467003, 17.0], [71.013397, 444.0], [72.818199, 18.0], [72.992599, 49.0], [75.881897, 25.0], [83.013496, 22.0], [85.028999, 56.0], [87.008499, 22.0], [89.024101, 163.0], [95.013901, 31.0], [99.045097, 19.0], [101.0242, 111.0], [108.454201, 19.0], [109.029503, 146.0], [110.032799, 38.0], [113.024399, 90.0], [119.035004, 90.0], [122.230904, 20.0], [123.0448, 22.0], [125.024498, 22.0], [133.256393, 23.0], [172.153397, 23.0], [179.055206, 36.0], [196.609894, 21.0], [203.688705, 23.0], [208.192993, 23.0], [223.839294, 19.0], [225.1483, 23.0], [243.122299, 21.0], [405.212708, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 277.9769 Da; putative annotation: N/A; putative formula: C5H10O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:5716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337337", "EXTRACTSCAN": "15798", "SCANS": "15798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-5920000000-ba8485ada98f61d8bd3a"}, "peaks": [[51.487999, 39.0], [52.231602, 32.0], [53.520699, 29.0], [57.024799, 33.0], [57.0466, 32.0], [59.0135, 124.0], [67.519798, 29.0], [71.013603, 93.0], [72.992897, 114.0], [80.916801, 350.0], [85.029404, 238.0], [89.0243, 62.0], [92.061897, 69.0], [95.013397, 84.0], [99.008499, 59.0], [101.0243, 38.0], [103.003502, 102.0], [113.0243, 999.0], [117.019096, 48.0], [129.019196, 45.0], [131.035507, 63.0], [149.884293, 35.0], [169.065399, 180.0], [175.024902, 173.0], [193.035507, 554.0], [227.071198, 492.0], [250.989197, 41.0], [307.759399, 50.0], [386.221588, 44.0], [403.102386, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 304.1318 Da; putative annotation: N/A; putative formula: C17H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337338", "EXTRACTSCAN": "15799", "SCANS": "15799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-8910100000-c21edd8e77438fa554e0"}, "peaks": [[57.0336, 249.0], [59.012798, 632.0], [71.012901, 346.0], [72.992104, 896.0], [73.028503, 890.0], [75.007599, 409.0], [81.033699, 261.0], [85.028397, 380.0], [87.0075, 563.0], [87.044197, 193.0], [95.0494, 315.0], [97.028603, 451.0], [99.007698, 283.0], [99.044098, 291.0], [101.023499, 418.0], [107.048897, 238.0], [109.028702, 349.0], [109.065201, 189.0], [111.008003, 257.0], [111.044403, 336.0], [113.023697, 293.0], [113.059601, 260.0], [115.039597, 183.0], [121.065201, 246.0], [123.044098, 255.0], [125.023598, 209.0], [125.060097, 252.0], [127.038902, 191.0], [135.080597, 205.0], [137.060196, 287.0], [139.0392, 267.0], [149.059799, 237.0], [151.039703, 269.0], [151.076096, 206.0], [153.054901, 212.0], [163.075699, 204.0], [165.054504, 272.0], [175.075699, 193.0], [177.091797, 243.0], [179.070694, 212.0], [187.075897, 194.0], [191.070801, 199.0], [201.091599, 233.0], [203.070297, 196.0], [217.086105, 190.0], [225.969299, 183.0], [241.122101, 182.0], [285.113586, 193.0], [303.125092, 221.0], [497.173706, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 338.0842 Da; putative annotation: N/A; putative formula: C25H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337339", "EXTRACTSCAN": "15800", "SCANS": "15800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7c-5925000000-e334656bd22dc751d1c1"}, "peaks": [[52.355202, 54.0], [53.382599, 49.0], [59.012699, 269.0], [60.1572, 49.0], [63.354301, 53.0], [71.012802, 149.0], [85.028397, 129.0], [87.007797, 221.0], [89.023102, 125.0], [100.0392, 354.0], [101.0233, 265.0], [113.0233, 470.0], [116.089798, 52.0], [119.033897, 359.0], [131.333694, 52.0], [142.050003, 161.0], [163.400696, 56.0], [166.248505, 58.0], [179.054794, 57.0], [293.087799, 449.0], [303.510712, 80.0], [312.855499, 61.0], [337.076691, 999.0], [338.200989, 57.0], [451.371704, 66.0], [459.943604, 56.0], [484.395813, 51.0], [558.168884, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 285.1924 Da; putative annotation: N/A; putative formula: C19H27NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "626.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337340", "EXTRACTSCAN": "15801", "SCANS": "15801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1902000000-d2ad4c0408556878ebd0"}, "peaks": [[52.782398, 36.0], [65.651398, 43.0], [71.053497, 39.0], [71.208099, 33.0], [71.652199, 34.0], [72.919296, 34.0], [75.985603, 35.0], [87.007896, 49.0], [89.0233, 95.0], [95.1642, 40.0], [101.023201, 68.0], [104.396004, 34.0], [110.333397, 35.0], [113.023499, 91.0], [115.075302, 201.0], [116.927498, 62.0], [119.033897, 52.0], [125.096199, 145.0], [129.091202, 63.0], [132.998505, 44.0], [134.928802, 39.0], [155.093506, 44.0], [165.9375, 50.0], [179.055099, 133.0], [186.112793, 999.0], [268.779694, 40.0], [269.492615, 43.0], [323.098114, 107.0], [341.108307, 421.0], [394.184814, 46.0], [439.181488, 174.0], [499.147797, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 112.0285 Da; putative annotation: N/A; putative formula: C4H4N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:4828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337341", "EXTRACTSCAN": "15802", "SCANS": "15802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016s-3970000000-33c09925b119374e2ae7"}, "peaks": [[68.9842, 11.0], [68.995399, 999.0], [69.005699, 11.0], [96.960098, 62.0], [108.021599, 42.0], [111.025101, 493.0], [125.039597, 23.0], [141.034698, 17.0], [149.039597, 306.0], [153.0345, 43.0], [167.050095, 151.0], [169.0457, 145.0], [171.045197, 18.0], [173.041, 11.0], [177.0345, 811.0], [181.029297, 31.0], [185.040695, 13.0], [187.056305, 144.0], [188.044296, 18.0], [195.044998, 387.0], [196.032898, 24.0], [196.053299, 11.0], [197.040802, 379.0], [200.028198, 16.0], [201.035599, 15.0], [205.029404, 121.0], [213.0354, 42.0], [215.051407, 312.0], [216.039001, 172.0], [217.047104, 40.0], [223.039993, 17.0], [224.027893, 99.0], [225.035599, 366.0], [228.022705, 11.0], [244.033997, 565.0], [245.041901, 272.0], [265.048096, 519.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 128.0941 Da; putative annotation: N/A; putative formula: C6H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Sept_m16:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337342", "EXTRACTSCAN": "15803", "SCANS": "15803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9822000000-8e82edb75852e7cf8cfe"}, "peaks": [[58.0247, 106.0], [59.008598, 139.0], [68.989998, 99.0], [71.008698, 128.0], [73.035698, 160.0], [74.019699, 140.0], [75.004204, 141.0], [78.954803, 953.0], [79.953003, 147.0], [80.961403, 185.0], [87.053596, 178.0], [88.037598, 373.0], [88.985703, 92.0], [89.021599, 439.0], [96.959099, 548.0], [96.968597, 999.0], [110.9842, 108.0], [112.984901, 123.0], [113.034698, 86.0], [114.0187, 86.0], [114.055397, 137.0], [115.0028, 122.0], [115.039001, 81.0], [124.0065, 710.0], [127.050201, 157.0], [128.0345, 335.0], [130.050095, 142.0], [131.081696, 204.0], [135.030396, 678.0], [144.113693, 95.0], [145.060593, 99.0], [145.097504, 383.0], [146.045105, 88.0], [146.081802, 92.0], [151.025497, 498.0], [173.103806, 109.0], [187.108002, 279.0], [201.134995, 112.0], [237.089493, 88.0], [259.022491, 351.0], [267.073395, 476.0], [268.076599, 77.0], [273.036285, 116.0], [283.068115, 207.0], [313.152496, 125.0], [315.167603, 382.0], [329.156891, 105.0], [357.080292, 264.0], [357.103088, 89.0], [357.255493, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 76.017 Da; putative annotation: N/A; putative formula: C3N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085108:zzx14002:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337343", "EXTRACTSCAN": "15804", "SCANS": "15804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-1339000000-5ee0450c701101c7e7d6"}, "peaks": [[53.6381, 87.0], [57.2239, 90.0], [88.645699, 102.0], [111.3144, 120.0], [138.915604, 110.0], [149.060196, 137.0], [158.643906, 107.0], [165.055099, 126.0], [179.071106, 157.0], [254.059097, 228.0], [269.082794, 364.0], [270.092896, 192.0], [306.170013, 110.0], [313.108795, 135.0], [328.100189, 153.0], [343.120209, 999.0], [373.1297, 507.0], [380.103485, 119.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 744.4294 Da; putative annotation: N/A; putative formula: C36H52N14O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "905.475000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:1524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337344", "EXTRACTSCAN": "15805", "SCANS": "15805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9500000000-d6adaeb86c9bf8695e46"}, "peaks": [[52.629002, 18.0], [55.017502, 55.0], [55.4016, 18.0], [57.033199, 32.0], [59.012402, 666.0], [63.377201, 20.0], [69.033203, 55.0], [71.012398, 999.0], [72.9916, 33.0], [73.028099, 884.0], [81.033096, 24.0], [83.012299, 175.0], [85.028099, 649.0], [87.007301, 89.0], [87.043701, 69.0], [89.023003, 174.0], [91.866302, 38.0], [95.012497, 84.0], [97.028099, 36.0], [99.007202, 154.0], [99.0439, 33.0], [101.023102, 991.0], [103.038696, 77.0], [113.023102, 560.0], [115.038696, 71.0], [125.023201, 88.0], [129.017899, 25.0], [131.033401, 31.0], [134.412994, 23.0], [143.033997, 144.0], [145.049698, 125.0], [153.909302, 21.0], [159.028595, 121.0], [161.044403, 284.0], [205.033005, 29.0], [211.7603, 23.0], [234.338196, 25.0], [333.136108, 23.0], [334.704987, 26.0], [451.307098, 29.0], [467.305511, 34.0], [549.557312, 28.0], [613.35968, 201.0], [759.421387, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 254.2265 Da; putative annotation: N/A; putative formula: C15H31N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096816_n:scan:1581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337345", "EXTRACTSCAN": "15806", "SCANS": "15806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9640350000-3d0bd26bd5ab48326bc7"}, "peaks": [[50.609798, 83.0], [57.032902, 98.0], [58.915001, 109.0], [59.012299, 376.0], [62.507099, 84.0], [71.012299, 292.0], [73.027802, 124.0], [83.0485, 146.0], [85.028, 171.0], [86.582397, 103.0], [89.022903, 175.0], [99.691299, 111.0], [101.023003, 418.0], [107.894096, 99.0], [112.985199, 123.0], [120.494102, 113.0], [125.023697, 142.0], [133.791504, 108.0], [159.100998, 112.0], [195.063202, 151.0], [209.079803, 194.0], [250.182999, 114.0], [271.227386, 571.0], [422.68631, 119.0], [433.281097, 572.0], [571.760986, 111.0], [595.335876, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 74.0369 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_B6_526:scan:965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337346", "EXTRACTSCAN": "15807", "SCANS": "15807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-8900000000-9f1d2b78ae4b401c1539"}, "peaks": [[53.768299, 107.0], [59.013, 137.0], [62.906399, 88.0], [72.311096, 95.0], [79.054802, 123.0], [80.501099, 89.0], [81.033997, 394.0], [83.013298, 345.0], [88.146301, 88.0], [123.045303, 999.0], [165.093094, 128.0], [167.035004, 355.0], [175.357407, 116.0], [220.900696, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 207.9962 Da; putative annotation: N/A; putative formula: C6H9O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_12:scan:4540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337347", "EXTRACTSCAN": "15808", "SCANS": "15808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7923000000-e92a9b75b3edbe6aec75"}, "peaks": [[59.012798, 221.0], [61.987301, 52.0], [68.994698, 120.0], [71.012802, 238.0], [72.992104, 40.0], [73.028198, 19.0], [75.007599, 61.0], [80.964104, 585.0], [85.028397, 112.0], [87.0075, 60.0], [89.0233, 638.0], [93.033401, 51.0], [95.012703, 45.0], [97.028503, 48.0], [99.0075, 64.0], [101.023399, 221.0], [103.002403, 29.0], [112.984497, 442.0], [113.023399, 386.0], [114.054901, 34.0], [119.033897, 312.0], [125.023399, 143.0], [127.039001, 19.0], [127.049797, 19.0], [128.034302, 22.0], [129.018005, 19.0], [130.0867, 24.0], [131.033997, 37.0], [137.0233, 510.0], [137.0354, 26.0], [143.033798, 99.0], [149.044403, 36.0], [161.044495, 69.0], [167.033707, 32.0], [179.055206, 408.0], [211.060699, 90.0], [222.999207, 24.0], [231.051102, 32.0], [243.005402, 23.0], [249.061005, 371.0], [263.012207, 19.0], [267.071686, 323.0], [305.087402, 111.0], [319.059387, 31.0], [338.13269, 20.0], [357.212799, 28.0], [387.054291, 999.0], [387.158203, 35.0], [387.171692, 24.0], [387.222504, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304854 Kainic acid (delta mass: 43.9667 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D106_NEG:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337348", "EXTRACTSCAN": "15809", "SCANS": "15809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290000000-587437d2b149b3aac9aa"}, "peaks": [[85.0289, 30.0], [86.032204, 12.0], [86.037003, 22.0], [87.0401, 12.0], [108.053101, 14.0], [109.065201, 35.0], [110.068604, 62.0], [148.084, 16.0], [150.099701, 38.0], [153.054794, 24.0], [154.058395, 42.0], [167.1073, 28.0], [168.110306, 144.0], [176.079193, 18.0], [194.089493, 12.0], [211.096695, 102.0], [212.100006, 999.0], [256.089813, 183.0], [256.235199, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 106.0264 Da; putative annotation: N/A; putative formula: C3H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-ACR12c:scan:1902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337349", "EXTRACTSCAN": "15810", "SCANS": "15810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9470000000-1681ef9d6289b742bc80"}, "peaks": [[57.032902, 14.0], [58.004398, 16.0], [59.012199, 69.0], [71.012199, 229.0], [71.016197, 10.0], [72.991402, 33.0], [73.027802, 42.0], [75.007103, 168.0], [83.0121, 25.0], [85.027802, 144.0], [87.007103, 507.0], [89.022797, 72.0], [95.012299, 25.0], [99.007103, 42.0], [101.022797, 143.0], [103.0019, 12.0], [105.0177, 269.0], [113.022903, 214.0], [117.017502, 13.0], [119.033401, 21.0], [129.017502, 18.0], [133.012695, 13.0], [237.061096, 119.0], [249.060699, 44.0], [267.071991, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 158.0581 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337350", "EXTRACTSCAN": "15811", "SCANS": "15811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-8eb7d99cacb36bfb1f02"}, "peaks": [[71.0112, 97.0], [71.011803, 180.0], [71.012398, 256.0], [71.012901, 221.0], [71.013496, 134.0], [85.0271, 92.0], [85.027901, 138.0], [85.028603, 129.0], [89.0215, 204.0], [89.022301, 350.0], [89.023102, 452.0], [89.023903, 349.0], [89.024696, 204.0], [101.021896, 105.0], [101.022903, 150.0], [101.023903, 131.0], [113.019402, 102.0], [113.020599, 355.0], [113.021698, 681.0], [113.022903, 999.0], [113.024002, 910.0], [113.025101, 564.0], [113.026299, 245.0], [119.0317, 107.0], [119.032898, 172.0], [119.034203, 185.0], [119.0354, 125.0], [139.036407, 94.0], [139.037994, 153.0], [139.039505, 172.0], [139.041107, 119.0], [143.032898, 97.0], [143.0345, 103.0], [157.046997, 170.0], [157.048904, 260.0], [157.050797, 250.0], [157.052597, 158.0], [161.0401, 128.0], [161.042007, 256.0], [161.0439, 388.0], [161.045898, 372.0], [161.047806, 236.0], [161.049698, 109.0], [179.052704, 155.0], [179.054993, 222.0], [179.057205, 192.0], [179.059494, 115.0], [499.155212, 93.0], [499.165802, 137.0], [499.176392, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B12:scan:81", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337351", "EXTRACTSCAN": "15812", "SCANS": "15812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9760000000-65f99a0aa9e0c0f3a795"}, "peaks": [[51.126301, 62.0], [55.1441, 56.0], [55.897499, 66.0], [57.033901, 69.0], [59.013, 218.0], [66.018402, 75.0], [72.992401, 125.0], [73.028999, 162.0], [78.437897, 70.0], [80.435898, 83.0], [82.795197, 76.0], [85.028999, 206.0], [87.008499, 999.0], [87.044998, 105.0], [97.029701, 85.0], [99.045197, 113.0], [112.143402, 91.0], [113.024498, 109.0], [113.060997, 339.0], [115.040199, 140.0], [121.066101, 123.0], [124.324997, 71.0], [125.061302, 95.0], [127.040001, 108.0], [137.060593, 71.0], [139.076706, 362.0], [157.087708, 114.0], [165.057404, 86.0], [173.045807, 76.0], [183.066605, 113.0], [183.103104, 181.0], [189.765594, 85.0], [201.077103, 206.0], [201.113007, 113.0], [210.053894, 89.0], [227.091095, 88.0], [245.066498, 965.0], [245.103302, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 106.0502 Da; putative annotation: N/A; putative formula: CH6N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D002d0:scan:1482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337352", "EXTRACTSCAN": "15813", "SCANS": "15813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-2159100000-9eb402db9d4d033d30d2"}, "peaks": [[52.938801, 54.0], [57.329399, 62.0], [59.012402, 65.0], [64.830498, 51.0], [65.2714, 48.0], [73.885399, 58.0], [87.026199, 54.0], [91.868797, 62.0], [93.0336, 136.0], [110.971802, 65.0], [113.944901, 54.0], [134.095993, 66.0], [161.594894, 67.0], [188.069397, 124.0], [200.068893, 363.0], [201.066406, 148.0], [203.4608, 63.0], [218.079193, 343.0], [220.600906, 60.0], [245.057495, 65.0], [283.1716, 170.0], [283.516693, 65.0], [307.964111, 61.0], [313.1539, 999.0], [321.021698, 62.0], [325.154388, 345.0], [343.202606, 308.0], [350.983093, 247.0], [419.198608, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 89.9953 Da; putative annotation: N/A; putative formula: C2H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337353", "EXTRACTSCAN": "15814", "SCANS": "15814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-4910000000-a9386140a09faf85fb06"}, "peaks": [[71.012199, 70.0], [72.991402, 50.0], [73.027802, 19.0], [81.032898, 78.0], [82.028297, 39.0], [83.012199, 105.0], [83.048599, 23.0], [84.020103, 27.0], [85.027802, 126.0], [87.007103, 108.0], [88.038696, 22.0], [93.032997, 51.0], [95.012199, 26.0], [95.048599, 330.0], [97.027901, 123.0], [97.064201, 32.0], [98.023102, 29.0], [99.007103, 26.0], [99.043503, 22.0], [101.022797, 19.0], [105.032997, 33.0], [107.048698, 76.0], [108.020103, 91.0], [109.027901, 53.0], [111.007301, 30.0], [111.043602, 63.0], [113.022903, 25.0], [113.059402, 35.0], [115.002098, 19.0], [116.070297, 20.0], [121.028099, 51.0], [123.007797, 21.0], [123.043701, 999.0], [125.022903, 63.0], [125.059402, 45.0], [129.017899, 89.0], [133.028107, 30.0], [139.038696, 41.0], [149.023407, 25.0], [151.038803, 255.0], [151.075195, 30.0], [153.054306, 19.0], [167.033798, 214.0], [169.049301, 28.0], [185.043793, 22.0], [195.0289, 106.0], [197.044693, 96.0], [214.061401, 71.0], [257.067505, 236.0], [257.111511, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salidroside (delta mass: 300.1084 Da; putative annotation: N/A; putative formula: C12H12N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_GC11_01_8324:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337354", "EXTRACTSCAN": "15815", "SCANS": "15815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0980000000-ffb1229e1f9182dc90b5"}, "peaks": [[89.0252, 26.0], [101.025002, 55.0], [113.024002, 103.0], [119.050301, 225.0], [120.055496, 20.0], [137.059494, 29.0], [143.036606, 60.0], [149.044403, 48.0], [150.875305, 16.0], [161.043304, 80.0], [167.655807, 22.0], [179.057404, 426.0], [297.912415, 16.0], [299.113586, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380892-01_C26H30O12_Cyclopenta[c]pyran-4-carboxylic acid, 1,4a,5,7a-tetrahydro-7-(hydroxymethyl)-1-[[6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-glucopyranosyl]oxy]-, methyl ester (delta mass: 113.9878 Da; putative annotation: N/A; putative formula: C4H3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_RE7_01_8283:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337355", "EXTRACTSCAN": "15816", "SCANS": "15816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0711090000-acb851a44d55b8eaefdf"}, "peaks": [[76.109001, 31.0], [101.022797, 161.0], [117.029503, 71.0], [119.056297, 36.0], [123.043404, 58.0], [145.029602, 511.0], [163.042206, 172.0], [207.069, 130.0], [225.015106, 35.0], [225.088303, 67.0], [291.859894, 22.0], [307.084991, 138.0], [341.968414, 26.0], [342.009888, 23.0], [387.163086, 21.0], [411.100708, 23.0], [437.126007, 24.0], [501.135712, 136.0], [533.170715, 999.0], [534.159729, 49.0], [598.591614, 27.0], [601.235718, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 84.0373 Da; putative annotation: N/A; putative formula: C8H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S43_neg_1:scan:834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337356", "EXTRACTSCAN": "15817", "SCANS": "15817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-8902100000-7953bc6cf80ead7b9bbf"}, "peaks": [[57.033699, 197.0], [59.012901, 999.0], [66.437202, 133.0], [71.012901, 397.0], [72.992104, 361.0], [73.028397, 287.0], [80.964203, 349.0], [83.012802, 228.0], [85.028397, 447.0], [87.007896, 608.0], [89.023399, 277.0], [93.033798, 214.0], [96.9589, 146.0], [99.044296, 177.0], [101.023598, 409.0], [107.0494, 141.0], [109.028702, 230.0], [109.065102, 235.0], [111.044197, 281.0], [112.984398, 341.0], [113.023697, 421.0], [113.0597, 231.0], [115.039398, 192.0], [123.044403, 277.0], [125.024101, 253.0], [125.059799, 257.0], [127.039299, 145.0], [137.0242, 197.0], [137.060104, 244.0], [139.039597, 340.0], [149.059998, 124.0], [151.076004, 156.0], [163.075104, 193.0], [165.054993, 196.0], [167.034805, 163.0], [167.070999, 149.0], [203.070602, 170.0], [224.961807, 202.0], [293.042908, 133.0], [308.514709, 132.0], [315.121613, 163.0], [341.111115, 244.0], [356.986511, 134.0], [379.139313, 365.0], [383.741913, 146.0], [425.094696, 212.0], [425.147003, 568.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 738.4468 Da; putative annotation: N/A; putative formula: C43H58N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1079.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337357", "EXTRACTSCAN": "15818", "SCANS": "15818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-6901423707-a67ef2340b1f7cc92e25"}, "peaks": [[83.012802, 56.0], [85.028297, 167.0], [89.0233, 349.0], [95.013, 71.0], [97.028702, 57.0], [101.0233, 261.0], [101.944603, 46.0], [113.0233, 528.0], [114.026703, 73.0], [119.034103, 53.0], [125.023598, 53.0], [126.9039, 41.0], [131.033798, 63.0], [142.026398, 92.0], [143.033798, 151.0], [144.037903, 39.0], [155.034607, 39.0], [161.0448, 148.0], [179.055603, 53.0], [303.127808, 49.0], [303.169586, 121.0], [307.804688, 33.0], [459.347809, 305.0], [460.352509, 309.0], [461.355896, 208.0], [547.041687, 35.0], [557.382385, 40.0], [585.379517, 79.0], [586.383972, 127.0], [587.387817, 121.0], [603.392578, 158.0], [604.394897, 210.0], [605.39801, 217.0], [622.406372, 60.0], [623.411377, 44.0], [735.430908, 96.0], [736.439087, 183.0], [737.439819, 318.0], [753.444702, 45.0], [754.453979, 140.0], [755.452698, 243.0], [765.447815, 46.0], [766.451599, 86.0], [767.444824, 185.0], [871.467529, 155.0], [915.494812, 108.0], [916.498779, 241.0], [917.503418, 999.0], [1033.518799, 54.0], [1079.556641, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 18.1804 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F2C_neg:scan:2894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337358", "EXTRACTSCAN": "15819", "SCANS": "15819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1190000000-91b99d3c2035a782eca7"}, "peaks": [[57.0336, 48.0], [59.012798, 196.0], [68.994598, 80.0], [71.049301, 39.0], [80.915802, 44.0], [83.049301, 25.0], [85.064796, 27.0], [99.080299, 86.0], [111.080704, 47.0], [112.984802, 128.0], [139.075699, 25.0], [180.988907, 52.0], [191.143494, 69.0], [193.159302, 388.0], [194.162094, 44.0], [205.159195, 54.0], [209.154495, 37.0], [209.190796, 177.0], [216.078201, 35.0], [219.830704, 53.0], [225.055801, 25.0], [228.988998, 35.0], [232.983307, 35.0], [235.170502, 101.0], [237.1492, 35.0], [237.187195, 27.0], [238.9935, 31.0], [253.0504, 88.0], [253.181, 999.0], [254.184402, 184.0], [255.103302, 56.0], [255.138306, 65.0], [256.108704, 30.0], [256.983185, 65.0], [268.898285, 172.0], [269.118988, 38.0], [269.898987, 28.0], [270.892792, 36.0], [271.134003, 41.0], [276.990387, 34.0], [278.985413, 214.0], [279.160095, 53.0], [282.09021, 84.0], [284.070709, 68.0], [284.141388, 47.0], [296.891693, 72.0], [296.977814, 41.0], [297.036591, 53.0], [297.1138, 208.0], [297.170898, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 692.3344 Da; putative annotation: N/A; putative formula: C37H49N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1049.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:4336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337359", "EXTRACTSCAN": "15820", "SCANS": "15820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0049001000-73c0f6294c01101dfdea"}, "peaks": [[70.657402, 27.0], [179.110596, 32.0], [185.641098, 27.0], [245.155899, 83.0], [271.133911, 31.0], [277.219086, 77.0], [289.145813, 441.0], [311.203613, 38.0], [313.219696, 80.0], [325.186005, 31.0], [329.734985, 30.0], [339.197693, 182.0], [357.208588, 999.0], [560.862793, 29.0], [669.338074, 185.0], [691.311523, 32.0], [737.410217, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 691.6505 Da; putative annotation: N/A; putative formula: C45H89NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.707000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098499_n:scan:3611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337360", "EXTRACTSCAN": "15821", "SCANS": "15821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lmr-9610300000-feb517f727727748b607"}, "peaks": [[59.012299, 999.0], [71.012398, 423.0], [89.023003, 805.0], [93.396301, 219.0], [97.228699, 224.0], [101.022903, 509.0], [106.044098, 243.0], [108.626099, 244.0], [119.033302, 336.0], [124.638, 256.0], [179.057693, 251.0], [218.156204, 226.0], [245.347305, 247.0], [454.752014, 294.0], [466.425507, 679.0], [579.289001, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 976.2201 Da; putative annotation: N/A; putative formula: C36H44N14O11S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1317.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_GA12_01_3206:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337361", "EXTRACTSCAN": "15822", "SCANS": "15822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1719000000-e7cd7d52174d86b5e083"}, "peaks": [[89.024803, 150.0], [95.010696, 54.0], [97.028297, 79.0], [101.024498, 253.0], [113.025703, 167.0], [119.033096, 108.0], [121.042297, 29.0], [124.866501, 15.0], [125.021301, 129.0], [141.018494, 34.0], [143.035904, 69.0], [145.049896, 21.0], [149.045502, 56.0], [155.034897, 28.0], [159.209396, 40.0], [161.019699, 70.0], [161.043701, 113.0], [162.026993, 30.0], [164.982605, 69.0], [179.056107, 278.0], [191.057098, 32.0], [204.670395, 17.0], [221.067993, 215.0], [263.072601, 152.0], [296.023804, 37.0], [301.072815, 25.0], [311.056091, 592.0], [312.058807, 41.0], [318.071411, 44.0], [323.097504, 999.0], [324.102112, 76.0], [325.118195, 31.0], [359.082886, 136.0], [393.080994, 28.0], [447.101501, 44.0], [547.092712, 48.0], [598.150696, 15.0], [632.649475, 13.0], [634.156616, 11.0], [635.155518, 36.0], [671.106995, 42.0], [681.16571, 20.0], [682.182678, 12.0], [683.185181, 59.0], [727.168396, 32.0], [848.719421, 19.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLACETATE\"\" (delta mass: 314.1939 Da; putative annotation: N/A; putative formula: C18H26N4O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337362", "EXTRACTSCAN": "15823", "SCANS": "15823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-8900100000-5c0467c61ae05a3eb4f0"}, "peaks": [[50.9268, 30.0], [53.317001, 38.0], [54.230099, 33.0], [58.878601, 44.0], [59.013901, 686.0], [60.0354, 34.0], [63.629601, 36.0], [66.447899, 39.0], [69.697403, 42.0], [71.013901, 401.0], [71.282097, 40.0], [73.029503, 148.0], [81.034599, 84.0], [82.426003, 46.0], [82.479797, 37.0], [83.013802, 53.0], [85.029701, 128.0], [85.306602, 40.0], [89.024498, 361.0], [91.019203, 108.0], [93.366898, 52.0], [99.008797, 140.0], [101.024498, 220.0], [107.014198, 231.0], [108.022003, 313.0], [113.024498, 80.0], [119.034798, 44.0], [123.045303, 194.0], [125.024696, 126.0], [131.035202, 84.0], [149.045807, 131.0], [151.003799, 83.0], [152.0121, 161.0], [167.035095, 999.0], [216.531097, 44.0], [242.255997, 57.0], [311.074188, 50.0], [466.184692, 78.0], [481.20929, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 128.0955 Da; putative annotation: N/A; putative formula: C6H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337363", "EXTRACTSCAN": "15824", "SCANS": "15824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n1-0962500000-1c5d3bd313557ba6f77e"}, "peaks": [[59.014599, 32.0], [89.028397, 25.0], [101.023499, 19.0], [113.020302, 56.0], [119.032303, 31.0], [124.038803, 31.0], [125.028702, 33.0], [125.108002, 31.0], [126.055702, 116.0], [135.043396, 24.0], [143.083893, 48.0], [145.098206, 928.0], [153.073105, 22.0], [157.096405, 72.0], [167.119003, 36.0], [173.095901, 34.0], [179.053696, 28.0], [181.100693, 71.0], [187.108398, 999.0], [192.104095, 27.0], [199.108994, 104.0], [201.123795, 55.0], [209.129196, 30.0], [211.107498, 51.0], [213.020493, 26.0], [217.118805, 144.0], [221.065994, 21.0], [223.106705, 26.0], [229.120102, 762.0], [241.121002, 33.0], [247.129501, 41.0], [253.120804, 309.0], [259.126801, 62.0], [261.127594, 23.0], [271.125702, 81.0], [271.138489, 32.0], [289.142303, 285.0], [295.13031, 48.0], [307.152191, 257.0], [349.160095, 88.0], [379.171387, 333.0], [409.18689, 360.0], [433.176208, 44.0], [442.123993, 29.0], [451.196686, 104.0], [469.11499, 23.0], [469.161407, 57.0], [469.203003, 969.0], [469.27359, 121.0], [469.307709, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:3165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337364", "EXTRACTSCAN": "15825", "SCANS": "15825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg3-9700000000-fe30ead70afb997250f2"}, "peaks": [[55.916199, 141.0], [59.012901, 974.0], [61.599602, 125.0], [62.656502, 151.0], [71.0131, 395.0], [75.008102, 205.0], [75.961304, 123.0], [80.964699, 143.0], [84.829498, 147.0], [87.640404, 135.0], [89.024002, 999.0], [91.7005, 127.0], [91.914101, 194.0], [92.928596, 242.0], [96.9608, 266.0], [101.401497, 155.0], [103.377502, 152.0], [105.019203, 174.0], [109.029198, 166.0], [113.410599, 157.0], [131.0345, 201.0], [133.819397, 175.0], [140.951004, 459.0], [144.492096, 156.0], [146.8759, 147.0], [152.894897, 839.0], [153.018799, 218.0], [168.926102, 162.0], [168.946198, 147.0], [178.638107, 149.0], [185.105392, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 181.0742 Da; putative annotation: N/A; putative formula: C9H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337365", "EXTRACTSCAN": "15826", "SCANS": "15826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ec-9610000000-2f7249da629416601226"}, "peaks": [[55.018299, 23.0], [57.033901, 14.0], [58.005402, 38.0], [59.013199, 539.0], [66.034302, 14.0], [69.034103, 19.0], [71.013298, 905.0], [72.016701, 15.0], [72.992599, 68.0], [73.0289, 27.0], [83.013603, 18.0], [83.049896, 17.0], [85.029297, 28.0], [87.0084, 25.0], [89.0242, 101.0], [92.0411, 19.0], [92.0504, 999.0], [93.053703, 46.0], [97.029503, 12.0], [101.0214, 27.0], [106.060799, 38.0], [116.038597, 199.0], [116.059898, 11.0], [117.042099, 12.0], [118.0541, 266.0], [119.054497, 18.0], [120.030098, 14.0], [130.051804, 26.0], [132.067093, 567.0], [133.070602, 37.0], [134.046295, 137.0], [136.026306, 50.0], [142.052704, 20.0], [146.047394, 63.0], [158.049805, 23.0], [159.056503, 14.0], [160.064499, 362.0], [161.067505, 27.0], [162.043701, 17.0], [164.059204, 32.0], [169.0867, 27.0], [176.061096, 81.0], [204.059799, 23.0], [226.1017, 25.0], [270.098297, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 162.0536 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337366", "EXTRACTSCAN": "15827", "SCANS": "15827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9500000000-d54743689f902b522269"}, "peaks": [[55.018002, 39.0], [57.033699, 129.0], [59.0131, 400.0], [63.961498, 38.0], [64.951599, 18.0], [67.018303, 18.0], [71.013199, 438.0], [71.570297, 15.0], [72.9925, 168.0], [73.028801, 17.0], [74.006302, 30.0], [75.003998, 35.0], [75.008102, 999.0], [75.012398, 35.0], [78.958504, 285.0], [79.956802, 256.0], [83.013397, 25.0], [85.029099, 437.0], [86.032303, 23.0], [87.008301, 778.0], [88.040001, 24.0], [89.019302, 18.0], [89.023903, 160.0], [92.081398, 41.0], [95.013397, 65.0], [96.953903, 26.0], [96.959801, 503.0], [96.9692, 152.0], [100.0401, 21.0], [101.024002, 26.0], [113.024399, 418.0], [114.028, 18.0], [114.038597, 18.0], [124.007401, 138.0], [128.035294, 37.0], [129.019196, 79.0], [130.050995, 95.0], [135.029907, 723.0], [135.039993, 26.0], [136.0345, 19.0], [161.045593, 118.0], [165.040405, 105.0], [175.630798, 17.0], [176.038696, 317.0], [177.040405, 656.0], [178.0439, 73.0], [179.042801, 19.0], [179.055893, 179.0], [191.0569, 38.0], [357.10379, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 207.0902 Da; putative annotation: N/A; putative formula: C11H13NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01003_149-3:scan:1494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337367", "EXTRACTSCAN": "15828", "SCANS": "15828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-c7102f4ce64afb243062"}, "peaks": [[60.046501, 20.0], [72.007599, 13.0], [84.007698, 11.0], [112.002602, 40.0], [113.010498, 294.0], [116.049004, 34.0], [128.034195, 11.0], [130.065002, 15.0], [144.029205, 44.0], [160.075806, 161.0], [186.055298, 97.0], [204.066101, 999.0], [216.066498, 10.0], [218.081894, 153.0], [236.092697, 172.0], [242.069702, 17.0], [248.092499, 36.0], [333.124115, 20.0], [365.151886, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 42.1413 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project01_P1_A_da854c6f-086a-4e40-9cf5-d062362adb88_L_017_NEG_09Dec16_Brandi-WCSH8002:scan:126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337368", "EXTRACTSCAN": "15829", "SCANS": "15829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-0900000000-306829ed1278a223d3bc"}, "peaks": [[127.096703, 125.0], [145.192093, 629.0], [165.085205, 120.0], [166.303406, 396.0], [167.052399, 545.0], [183.254898, 442.0], [185.053207, 999.0], [199.218994, 340.0], [209.040695, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 222.0893 Da; putative annotation: N/A; putative formula: C12H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337369", "EXTRACTSCAN": "15830", "SCANS": "15830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9801000000-7a916a701e591d82cd5d"}, "peaks": [[52.637699, 54.0], [54.273102, 54.0], [55.0424, 49.0], [55.3223, 56.0], [58.8466, 58.0], [59.012501, 716.0], [71.012604, 729.0], [73.028099, 105.0], [81.697601, 67.0], [85.028198, 179.0], [87.0075, 113.0], [89.023201, 999.0], [97.028397, 109.0], [99.862801, 74.0], [101.023102, 552.0], [112.984497, 216.0], [113.0233, 285.0], [119.033798, 357.0], [120.099602, 65.0], [125.0233, 277.0], [143.034607, 97.0], [161.023193, 125.0], [161.044693, 121.0], [163.039703, 111.0], [167.032898, 79.0], [178.062698, 310.0], [179.054901, 131.0], [191.055405, 160.0], [193.086594, 172.0], [221.065796, 176.0], [257.52179, 81.0], [289.075195, 70.0], [323.098511, 692.0], [559.879578, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 329.184 Da; putative annotation: N/A; putative formula: C16H27NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_H3:scan:1202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337370", "EXTRACTSCAN": "15831", "SCANS": "15831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-9510300000-e5bc202b0e54b907c8a0"}, "peaks": [[51.660702, 318.0], [58.837299, 256.0], [59.0131, 478.0], [71.013199, 476.0], [75.083603, 333.0], [75.524399, 278.0], [86.245697, 275.0], [89.024002, 999.0], [101.0242, 435.0], [108.8358, 405.0], [123.618202, 334.0], [149.045807, 521.0], [164.0634, 338.0], [204.265793, 364.0], [212.808807, 352.0], [419.350006, 370.0], [419.409912, 449.0], [435.220215, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosamine, 6-sulfate (delta mass: 99.9244 Da; putative annotation: N/A; putative formula: C2H-2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.953000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_H1-H12_NEG:scan:328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337371", "EXTRACTSCAN": "15832", "SCANS": "15832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy1-2910000000-1d74cc5e9d1283143ae3"}, "peaks": [[69.658897, 22.0], [77.8554, 25.0], [78.958603, 574.0], [80.965103, 35.0], [89.011803, 22.0], [96.959602, 725.0], [96.969398, 27.0], [100.933098, 780.0], [116.921097, 23.0], [116.928001, 841.0], [117.928902, 33.0], [126.9487, 166.0], [138.970001, 999.0], [142.944504, 95.0], [148.325104, 26.0], [151.8871, 31.0], [152.894394, 339.0], [152.9048, 80.0], [154.944107, 33.0], [158.938904, 29.0], [164.895996, 96.0], [165.960098, 67.0], [168.899597, 48.0], [171.971802, 22.0], [173.520706, 304.0], [178.884705, 39.0], [179.882996, 31.0], [180.890106, 230.0], [183.946198, 154.0], [184.955399, 142.0], [192.899506, 25.0], [193.955597, 26.0], [194.906204, 583.0], [194.915497, 162.0], [195.907104, 23.0], [196.885803, 45.0], [196.894104, 188.0], [198.990906, 155.0], [209.892197, 41.0], [209.903, 212.0], [210.909302, 273.0], [211.919296, 26.0], [211.966003, 36.0], [232.090607, 27.0], [239.848602, 45.0], [241.977493, 134.0], [251.911896, 312.0], [277.998199, 83.0], [306.108704, 21.0], [343.510803, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 56.0266 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_55:scan:1416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337372", "EXTRACTSCAN": "15833", "SCANS": "15833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-ebe1dca79b1a13412700"}, "peaks": [[57.034199, 59.0], [59.0135, 103.0], [71.013496, 72.0], [72.992699, 82.0], [73.029198, 339.0], [80.965103, 27.0], [81.034599, 30.0], [83.013603, 40.0], [83.050201, 25.0], [85.029198, 48.0], [87.008598, 61.0], [87.044998, 32.0], [89.024101, 999.0], [89.030602, 33.0], [95.050003, 29.0], [97.029198, 144.0], [99.045097, 32.0], [101.024101, 178.0], [111.0448, 37.0], [113.023903, 51.0], [115.039803, 24.0], [121.065399, 28.0], [122.060799, 24.0], [123.045097, 22.0], [124.040901, 24.0], [125.023903, 29.0], [127.039497, 22.0], [131.034393, 57.0], [137.060501, 32.0], [138.056198, 23.0], [147.081604, 33.0], [149.060501, 21.0], [149.096497, 25.0], [159.081604, 29.0], [161.045502, 39.0], [161.097, 23.0], [173.046005, 23.0], [175.076996, 23.0], [177.091507, 28.0], [177.128799, 29.0], [185.096893, 27.0], [203.107407, 59.0], [205.087402, 21.0], [221.119202, 26.0], [229.086502, 25.0], [229.1241, 24.0], [233.0672, 40.0], [247.099304, 26.0], [247.133804, 22.0], [293.088196, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 18.0095 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:4419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337373", "EXTRACTSCAN": "15834", "SCANS": "15834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0613-7900000000-37b7fc08adc4c104d158"}, "peaks": [[53.528301, 102.0], [59.012501, 999.0], [62.455601, 121.0], [69.282799, 256.0], [69.286797, 778.0], [71.012497, 938.0], [73.028198, 629.0], [81.883499, 121.0], [85.028297, 217.0], [89.023201, 341.0], [92.9925, 795.0], [96.780296, 291.0], [101.023003, 450.0], [101.894402, 103.0], [103.663101, 114.0], [113.022301, 132.0], [121.026802, 142.0], [123.007301, 295.0], [126.9067, 102.0], [136.982498, 848.0], [137.095596, 541.0], [151.002304, 460.0], [163.059998, 223.0], [163.111801, 165.0], [166.025803, 783.0], [180.972107, 253.0], [181.049194, 540.0], [181.070404, 486.0], [181.084793, 221.0], [181.121796, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 14.0146 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P24_NEG:scan:1517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337374", "EXTRACTSCAN": "15835", "SCANS": "15835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9700000000-88b9a335afb4b6c52365"}, "peaks": [[53.855598, 94.0], [59.012501, 577.0], [69.033203, 143.0], [69.574402, 98.0], [69.9459, 194.0], [69.949402, 280.0], [71.012299, 150.0], [71.048897, 155.0], [72.9916, 113.0], [73.028, 147.0], [75.007401, 461.0], [80.963898, 146.0], [83.6203, 114.0], [85.028198, 739.0], [87.007401, 371.0], [87.043701, 186.0], [87.924103, 141.0], [96.776802, 142.0], [97.028198, 339.0], [101.059898, 131.0], [102.947403, 538.0], [111.007103, 328.0], [115.038498, 405.0], [116.481003, 90.0], [147.043106, 182.0], [148.075195, 121.0], [159.028503, 393.0], [191.035904, 199.0], [191.054901, 999.0], [191.091797, 506.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 454.3457 Da; putative annotation: N/A; putative formula: C31H42N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096952_n:scan:2376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337375", "EXTRACTSCAN": "15836", "SCANS": "15836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9634000000-ba7492634e0bc25da8ae"}, "peaks": [[54.2183, 196.0], [59.012402, 628.0], [71.012604, 490.0], [76.823502, 290.0], [78.307503, 221.0], [89.022903, 831.0], [113.023102, 303.0], [119.033699, 284.0], [128.248993, 249.0], [136.049393, 225.0], [161.708893, 253.0], [179.056198, 268.0], [189.551804, 217.0], [201.064102, 224.0], [271.229095, 865.0], [339.200989, 999.0], [376.879913, 244.0], [400.994904, 276.0], [524.873718, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 112.0163 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337376", "EXTRACTSCAN": "15837", "SCANS": "15837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9311000000-fa1215d559db58c5ab06"}, "peaks": [[55.018002, 133.0], [57.033501, 108.0], [59.012901, 479.0], [62.3727, 92.0], [71.012703, 635.0], [72.492798, 99.0], [72.992104, 209.0], [73.028503, 368.0], [75.007698, 559.0], [81.033401, 169.0], [83.012703, 230.0], [83.619003, 107.0], [85.028397, 455.0], [87.007698, 992.0], [89.023697, 193.0], [94.787003, 98.0], [96.9589, 425.0], [97.028503, 235.0], [99.007698, 444.0], [99.044296, 236.0], [101.0233, 433.0], [111.007401, 124.0], [111.044197, 134.0], [111.467697, 114.0], [113.023399, 315.0], [115.039101, 120.0], [125.023598, 202.0], [129.0186, 221.0], [132.468903, 118.0], [145.013794, 166.0], [177.040497, 128.0], [189.040695, 129.0], [225.646301, 231.0], [232.874802, 293.0], [250.885605, 154.0], [265.093292, 317.0], [310.777893, 118.0], [323.096191, 999.0], [323.136505, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 163.0629 Da; putative annotation: L-Tyrosine; putative formula: C9H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337377", "EXTRACTSCAN": "15838", "SCANS": "15838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-42a9d60ae46b656deabc"}, "peaks": [[59.012501, 225.0], [61.987, 28.0], [70.028198, 11.0], [71.012497, 29.0], [72.007698, 41.0], [72.991699, 489.0], [73.027901, 15.0], [75.007202, 37.0], [85.028198, 90.0], [91.7966, 12.0], [91.802399, 12.0], [93.033203, 62.0], [94.028198, 12.0], [99.0438, 12.0], [101.023003, 54.0], [103.002403, 91.0], [112.039001, 23.0], [113.023102, 145.0], [116.927299, 11.0], [119.049004, 86.0], [126.054604, 12.0], [130.086197, 14.0], [131.033905, 21.0], [134.059799, 40.0], [135.044205, 13.0], [146.059906, 20.0], [158.059402, 11.0], [160.075699, 76.0], [163.039001, 133.0], [165.055496, 36.0], [178.086304, 11.0], [180.065598, 999.0], [214.086594, 16.0], [222.076401, 53.0], [264.088287, 13.0], [276.088196, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 162.053 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_10_T10_NEG:scan:4656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337378", "EXTRACTSCAN": "15839", "SCANS": "15839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9301000000-a9dff13cf20095a393c3"}, "peaks": [[59.012199, 131.0], [59.0126, 289.0], [59.0131, 464.0], [59.0135, 502.0], [59.013901, 330.0], [59.0144, 158.0], [71.011803, 157.0], [71.012398, 465.0], [71.012901, 796.0], [71.013496, 999.0], [71.014099, 747.0], [71.014603, 422.0], [71.015198, 123.0], [72.991402, 134.0], [72.991997, 237.0], [72.992599, 311.0], [72.993202, 236.0], [72.993797, 131.0], [85.027702, 146.0], [85.028503, 264.0], [85.029198, 357.0], [85.029999, 284.0], [85.030701, 163.0], [89.022301, 200.0], [89.023102, 419.0], [89.023903, 649.0], [89.024696, 635.0], [89.025497, 403.0], [89.026299, 186.0], [101.021896, 139.0], [101.022903, 300.0], [101.023903, 475.0], [101.024803, 479.0], [101.025803, 303.0], [101.026703, 137.0], [119.033302, 213.0], [119.034599, 301.0], [119.035797, 248.0], [119.037003, 141.0], [161.042007, 191.0], [161.0439, 321.0], [161.045898, 360.0], [161.047806, 249.0], [161.049698, 131.0], [341.093689, 132.0], [341.099701, 298.0], [341.105713, 478.0], [341.111694, 498.0], [341.117615, 322.0], [341.123596, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 162.053 Da; putative annotation: L-(?)-Sorbose - 40.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_5_T10_NEG:scan:4888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337379", "EXTRACTSCAN": "15840", "SCANS": "15840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9402000000-edfb89d69a2630ad2c50"}, "peaks": [[59.012402, 185.0], [59.012798, 428.0], [59.013199, 534.0], [59.013699, 388.0], [59.014099, 174.0], [65.570602, 120.0], [65.571098, 128.0], [70.545197, 121.0], [71.011597, 118.0], [71.012199, 393.0], [71.012703, 723.0], [71.013298, 999.0], [71.013901, 840.0], [71.014397, 494.0], [71.014999, 173.0], [85.029099, 143.0], [85.0298, 126.0], [87.009003, 129.0], [89.023003, 158.0], [89.023804, 258.0], [89.024597, 300.0], [89.025398, 251.0], [89.026199, 149.0], [97.486, 124.0], [97.4869, 139.0], [101.022598, 204.0], [101.023598, 467.0], [101.024498, 565.0], [101.025497, 392.0], [101.026398, 193.0], [114.132698, 124.0], [119.033096, 174.0], [119.034302, 204.0], [119.035599, 169.0], [161.041702, 120.0], [161.043594, 228.0], [161.045593, 292.0], [161.047501, 265.0], [161.049393, 166.0], [184.662903, 131.0], [201.657394, 135.0], [234.969406, 135.0], [267.018097, 132.0], [309.914795, 133.0], [309.919891, 127.0], [341.098785, 303.0], [341.104797, 515.0], [341.110687, 614.0], [341.116699, 427.0], [341.122711, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 372.2151 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[6-hydroxy-3-[(E)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C19H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:3762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337380", "EXTRACTSCAN": "15841", "SCANS": "15841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9201080000-a8f13d6fdf6ae1fb28d1"}, "peaks": [[51.285599, 24.0], [57.033199, 23.0], [57.919201, 62.0], [59.0103, 24.0], [59.0126, 245.0], [61.713699, 20.0], [70.475304, 46.0], [70.478699, 30.0], [71.012497, 212.0], [73.028099, 110.0], [83.012604, 32.0], [85.028099, 88.0], [85.159897, 23.0], [89.023003, 88.0], [96.780296, 28.0], [99.0075, 45.0], [101.0233, 116.0], [113.0224, 53.0], [149.044403, 23.0], [161.043793, 30.0], [185.0616, 25.0], [389.218689, 204.0], [521.260315, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 406.2 Da; putative annotation: N/A; putative formula: C23H34O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:11802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337381", "EXTRACTSCAN": "15842", "SCANS": "15842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-9800000000-b0eb03065b5a53fffcf6"}, "peaks": [[51.3722, 139.0], [53.0452, 163.0], [55.573002, 204.0], [56.0518, 157.0], [59.013199, 720.0], [63.211102, 139.0], [63.894299, 146.0], [66.820396, 177.0], [69.201401, 195.0], [71.013199, 912.0], [73.028702, 206.0], [74.603203, 143.0], [77.149002, 185.0], [85.029198, 362.0], [89.024002, 999.0], [101.0243, 646.0], [112.985901, 283.0], [113.024399, 202.0], [119.035004, 338.0], [123.659401, 182.0], [131.035095, 742.0], [149.045303, 329.0], [150.865204, 195.0], [158.779907, 199.0], [161.045593, 289.0], [163.730194, 165.0], [169.014603, 268.0], [175.323395, 173.0], [191.0569, 192.0], [193.593002, 187.0], [292.347198, 191.0], [337.132904, 194.0], [505.938385, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 160.0738 Da; putative annotation: N/A; putative formula: C2H9N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337382", "EXTRACTSCAN": "15843", "SCANS": "15843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9640000000-00ab0f654593c05ab5bb"}, "peaks": [[55.078098, 119.0], [59.0126, 187.0], [67.632202, 119.0], [71.012604, 447.0], [72.991898, 316.0], [73.028198, 141.0], [73.674202, 119.0], [75.235603, 115.0], [77.562798, 121.0], [78.916298, 109.0], [80.516701, 110.0], [83.012604, 156.0], [83.073502, 114.0], [83.956398, 130.0], [85.028297, 818.0], [87.0075, 234.0], [97.589302, 125.0], [99.007599, 115.0], [101.023399, 167.0], [104.232002, 131.0], [110.804604, 118.0], [113.023201, 902.0], [127.039001, 257.0], [131.033295, 147.0], [133.078003, 128.0], [149.854095, 121.0], [167.269501, 121.0], [177.040497, 144.0], [180.223404, 140.0], [189.039795, 167.0], [193.034393, 220.0], [207.050507, 161.0], [213.981201, 131.0], [220.283493, 233.0], [220.295898, 999.0], [254.309692, 135.0], [323.760895, 144.0], [350.489288, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 40:6 (delta mass: 67.9855 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.535000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_58.156:scan:1578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337383", "EXTRACTSCAN": "15844", "SCANS": "15844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000000009-ca4cd2ecbc860cc96da6"}, "peaks": [[241.010498, 24.0], [281.252197, 10.0], [283.260712, 28.0], [327.232697, 14.0], [419.259186, 18.0], [581.300476, 35.0], [773.524597, 33.0], [909.542175, 999.0], [910.564819, 11.0], [977.489502, 26.0], [977.547119, 21.0], [977.631775, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 67.0785 Da; putative annotation: N/A; putative formula: C5H9NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337384", "EXTRACTSCAN": "15845", "SCANS": "15845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rb-6950000000-9bb918bf7c4147732931"}, "peaks": [[59.012798, 424.0], [62.092701, 78.0], [71.012604, 451.0], [74.023598, 169.0], [83.011803, 74.0], [85.028297, 305.0], [86.934196, 87.0], [89.023499, 367.0], [97.028801, 121.0], [98.855202, 74.0], [108.045097, 78.0], [112.075401, 128.0], [114.054703, 118.0], [128.034302, 154.0], [129.459702, 71.0], [131.034103, 114.0], [137.054199, 87.0], [140.988907, 92.0], [144.121796, 90.0], [145.574799, 75.0], [156.065796, 204.0], [156.102203, 94.0], [158.0448, 169.0], [158.082001, 226.0], [161.044907, 611.0], [162.076996, 263.0], [184.077301, 153.0], [184.116501, 170.0], [202.050797, 91.0], [202.085907, 109.0], [216.107498, 491.0], [246.074905, 186.0], [246.1371, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 504.0809 Da; putative annotation: N/A; putative formula: C18H24N4O7S3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337385", "EXTRACTSCAN": "15846", "SCANS": "15846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0me9-9813010000-12654266badcb22e48dc"}, "peaks": [[55.0187, 52.0], [56.526001, 41.0], [57.034801, 60.0], [58.005798, 73.0], [59.013901, 702.0], [62.998501, 45.0], [63.602901, 41.0], [64.968597, 41.0], [67.343697, 41.0], [71.009399, 60.0], [71.013901, 914.0], [72.993103, 99.0], [73.029503, 178.0], [81.738503, 39.0], [83.013901, 85.0], [83.135803, 44.0], [85.029701, 248.0], [87.008797, 91.0], [89.024597, 510.0], [95.013802, 52.0], [97.029503, 132.0], [101.024498, 699.0], [113.024498, 461.0], [119.035202, 243.0], [125.024498, 108.0], [131.036102, 69.0], [143.035294, 132.0], [161.045502, 554.0], [179.050598, 912.0], [197.300507, 44.0], [213.919998, 97.0], [221.045807, 366.0], [263.038788, 70.0], [304.837891, 115.0], [323.054901, 75.0], [341.062286, 99.0], [347.492493, 46.0], [383.066498, 999.0], [456.806396, 44.0], [545.093323, 440.0], [569.963623, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 400.3177 Da; putative annotation: N/A; putative formula: C20H36N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.363000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:4593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337386", "EXTRACTSCAN": "15847", "SCANS": "15847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-9802000000-db6b482fbe88da76c00b"}, "peaks": [[54.2047, 64.0], [58.473598, 71.0], [58.957802, 65.0], [59.0131, 518.0], [60.961601, 61.0], [64.683403, 58.0], [66.469498, 57.0], [69.151398, 70.0], [71.013199, 548.0], [73.0289, 236.0], [76.054298, 63.0], [78.404198, 71.0], [78.411797, 261.0], [78.4217, 98.0], [85.029297, 341.0], [95.013702, 102.0], [99.564796, 67.0], [99.971397, 71.0], [100.200203, 68.0], [101.0243, 999.0], [113.024597, 551.0], [119.969299, 67.0], [120.839996, 67.0], [136.306702, 87.0], [161.045395, 883.0], [279.270111, 121.0], [313.568787, 76.0], [313.624115, 260.0], [313.664398, 288.0], [379.276001, 71.0], [399.395508, 83.0], [515.360779, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:5137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337387", "EXTRACTSCAN": "15848", "SCANS": "15848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0900000000-b2067bc0b9d037f51b75"}, "peaks": [[51.402802, 14.0], [53.423698, 20.0], [76.783699, 18.0], [90.997704, 19.0], [97.158699, 15.0], [108.0215, 59.0], [109.029297, 51.0], [134.987701, 78.0], [135.044998, 52.0], [137.024307, 999.0], [150.953995, 20.0], [151.039597, 24.0], [178.948593, 60.0], [178.977203, 17.0], [178.991501, 33.0], [179.034897, 576.0], [179.052902, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 79.965 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_157NEG:scan:3216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337388", "EXTRACTSCAN": "15849", "SCANS": "15849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014m-2920000000-3add478c8cdfa50071d7"}, "peaks": [[51.984001, 39.0], [52.635799, 40.0], [62.717899, 37.0], [63.025501, 46.0], [66.875397, 37.0], [69.5242, 44.0], [79.957802, 186.0], [91.678703, 44.0], [93.397102, 48.0], [96.458199, 41.0], [96.960701, 73.0], [97.409103, 40.0], [102.825699, 37.0], [104.168602, 47.0], [121.025597, 73.0], [122.0336, 59.0], [126.326897, 48.0], [130.473694, 41.0], [136.740906, 40.0], [138.033295, 83.0], [139.036301, 131.0], [139.041595, 243.0], [140.039703, 51.0], [140.044693, 631.0], [167.0728, 75.0], [168.039795, 62.0], [168.076294, 999.0], [196.383102, 45.0], [233.946793, 44.0], [248.034195, 601.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 45.7427 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.788000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:1:scan:2116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337389", "EXTRACTSCAN": "15850", "SCANS": "15850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu0-9660000000-1a762829bfcc2cda664d"}, "peaks": [[71.014, 70.0], [73.0299, 130.0], [74.7649, 14.0], [74.9869, 17.0], [76.016998, 15.0], [78.919296, 361.0], [80.912804, 29.0], [80.917297, 598.0], [83.014397, 19.0], [85.029999, 75.0], [89.025299, 38.0], [96.586304, 18.0], [97.030098, 18.0], [101.025597, 171.0], [107.995102, 15.0], [113.025703, 25.0], [123.823799, 15.0], [130.740799, 16.0], [131.035202, 90.0], [138.875397, 20.0], [155.298203, 19.0], [161.044601, 644.0], [162.983307, 32.0], [206.788193, 999.0], [206.8078, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 318.0945 Da; putative annotation: N/A; putative formula: C18H14N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337390", "EXTRACTSCAN": "15851", "SCANS": "15851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1590000000-a25355bce1225517cd71"}, "peaks": [[59.012501, 17.0], [61.547501, 13.0], [61.987, 17.0], [65.533096, 13.0], [72.9916, 61.0], [73.970001, 14.0], [77.645699, 14.0], [109.028, 25.0], [121.028099, 49.0], [121.726303, 15.0], [122.036301, 69.0], [123.0438, 179.0], [135.0439, 38.0], [137.023407, 13.0], [149.023407, 109.0], [154.026306, 27.0], [167.033295, 72.0], [170.770096, 17.0], [179.034103, 57.0], [181.049896, 23.0], [181.8591, 16.0], [183.092407, 25.0], [191.034302, 45.0], [197.043793, 69.0], [202.126205, 14.0], [209.0448, 999.0], [210.048599, 27.0], [239.055695, 174.0], [245.091904, 19.0], [269.066315, 69.0], [300.574585, 15.0], [409.211487, 14.0], [435.445007, 16.0], [503.367004, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 292.1308 Da; putative annotation: N/A; putative formula: C16H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_F5:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337391", "EXTRACTSCAN": "15852", "SCANS": "15852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-9430300000-3c42d17197be2e7e8462"}, "peaks": [[58.943802, 169.0], [59.0131, 524.0], [59.112301, 203.0], [63.9613, 178.0], [69.632301, 165.0], [71.013, 182.0], [72.046204, 178.0], [72.0625, 220.0], [75.6297, 168.0], [88.287903, 191.0], [89.023804, 460.0], [100.668602, 200.0], [101.0243, 420.0], [116.607399, 173.0], [119.499199, 196.0], [151.058105, 236.0], [165.661697, 211.0], [225.884598, 229.0], [261.864807, 200.0], [273.954315, 238.0], [291.706299, 226.0], [300.365204, 224.0], [443.189911, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 60.0207 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:7552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337392", "EXTRACTSCAN": "15853", "SCANS": "15853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-4420790000-f3e7f9e57a8482d28684"}, "peaks": [[59.0341, 38.0], [68.996803, 31.0], [69.153198, 253.0], [70.349701, 24.0], [77.732101, 20.0], [78.957802, 30.0], [80.653999, 21.0], [81.2565, 26.0], [96.782097, 61.0], [117.2155, 23.0], [125.059402, 56.0], [135.729294, 21.0], [137.023499, 30.0], [138.031204, 57.0], [163.9039, 22.0], [165.018005, 62.0], [166.025894, 81.0], [190.997803, 23.0], [193.012802, 62.0], [194.021301, 82.0], [205.013504, 83.0], [207.029297, 148.0], [249.076096, 46.0], [282.075195, 31.0], [411.217804, 81.0], [413.196808, 112.0], [469.259491, 87.0], [471.274811, 526.0], [477.747009, 29.0], [531.296509, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANDELIC ACID (delta mass: 392.1471 Da; putative annotation: N/A; putative formula: C20H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:2585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337393", "EXTRACTSCAN": "15854", "SCANS": "15854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0900000000-92bf2aadbe1c7816b7e2"}, "peaks": [[59.012501, 13.0], [66.031601, 10.0], [75.752998, 12.0], [108.020203, 111.0], [114.5662, 12.0], [121.027802, 29.0], [122.0355, 19.0], [136.015106, 999.0], [136.023407, 13.0], [137.022003, 18.0], [149.022598, 23.0], [150.030701, 74.0], [151.038605, 943.0], [151.048096, 14.0], [153.008194, 13.0], [165.053802, 30.0], [195.064499, 29.0], [342.94101, 13.0], [430.102905, 12.0], [543.184326, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 522.1333 Da; putative annotation: N/A; putative formula: C25H26N6OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep3:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337394", "EXTRACTSCAN": "15855", "SCANS": "15855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3911000000-f4179bce62d4d19b4c2c"}, "peaks": [[68.687103, 84.0], [70.274902, 74.0], [71.012802, 291.0], [71.379097, 86.0], [78.958298, 194.0], [83.213402, 84.0], [85.0289, 203.0], [87.008102, 134.0], [89.0233, 639.0], [96.959503, 350.0], [98.949898, 86.0], [101.023499, 316.0], [110.974998, 997.0], [113.023598, 999.0], [116.591499, 87.0], [117.5242, 88.0], [119.034302, 248.0], [125.023399, 372.0], [126.8563, 72.0], [132.146301, 79.0], [137.923798, 75.0], [142.050201, 85.0], [143.034103, 200.0], [161.044998, 690.0], [168.933502, 148.0], [173.828506, 91.0], [179.055099, 723.0], [208.967606, 81.0], [221.067596, 140.0], [222.938995, 90.0], [222.949799, 118.0], [223.304001, 85.0], [269.489594, 89.0], [294.352692, 90.0], [303.356201, 105.0], [303.373199, 119.0], [317.053711, 88.0], [341.108704, 253.0], [383.120697, 126.0], [421.133087, 93.0], [457.465607, 79.0], [497.249603, 87.0], [497.6427, 97.0], [545.174622, 116.0], [694.077271, 87.0], [707.217529, 107.0], [847.134583, 93.0], [863.256714, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 194.0376 Da; putative annotation: N/A; putative formula: C6H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337395", "EXTRACTSCAN": "15856", "SCANS": "15856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054o-6509000000-950c6b3db2800953228e"}, "peaks": [[59.012402, 515.0], [71.012398, 327.0], [78.957802, 56.0], [85.028, 82.0], [89.022903, 449.0], [98.396797, 46.0], [101.023102, 110.0], [115.039001, 50.0], [119.033699, 64.0], [120.458298, 53.0], [124.158897, 46.0], [126.903702, 141.0], [134.091995, 59.0], [144.168304, 52.0], [147.043396, 78.0], [149.023499, 90.0], [165.054901, 398.0], [181.470993, 64.0], [269.017395, 100.0], [271.399292, 52.0], [313.071686, 141.0], [327.123108, 178.0], [328.09549, 390.0], [343.11911, 999.0], [357.136292, 62.0], [360.015289, 53.0], [361.131012, 80.0], [366.855286, 53.0], [493.177704, 71.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 820.7391 Da; putative annotation: N/A; putative formula: C49H96N4O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_26:scan:30644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337396", "EXTRACTSCAN": "15857", "SCANS": "15857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0100000019-af6e4b9420258332fdf3"}, "peaks": [[151.038193, 999.0], [367.364014, 531.0], [896.956482, 652.0], [942.891174, 765.0], [943.437683, 815.0], [943.779419, 638.0], [943.78418, 758.0], [943.789124, 432.0], [943.789124, 886.0], [944.780212, 397.0], [944.882812, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 102.032 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337397", "EXTRACTSCAN": "15858", "SCANS": "15858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9700000000-5d151a6b35c7184cfe52"}, "peaks": [[57.033798, 310.0], [59.012798, 337.0], [71.012802, 302.0], [72.992104, 642.0], [73.028503, 522.0], [75.007797, 390.0], [81.033302, 89.0], [83.012802, 154.0], [83.048798, 151.0], [85.028297, 521.0], [87.007599, 999.0], [93.0336, 144.0], [95.012802, 70.0], [99.008102, 120.0], [99.044098, 125.0], [101.023201, 321.0], [111.0439, 509.0], [113.009804, 65.0], [113.023102, 685.0], [115.0037, 58.0], [121.028, 621.0], [122.845001, 67.0], [123.041199, 67.0], [129.018005, 369.0], [131.034393, 139.0], [131.240906, 54.0], [134.893295, 822.0], [139.039398, 226.0], [141.019302, 71.0], [155.033997, 185.0], [269.078888, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 166.135 Da; putative annotation: N/A; putative formula: C11H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC1-0803-NEG:scan:4134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337398", "EXTRACTSCAN": "15859", "SCANS": "15859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-1859300000-7f347f3d5361011c1f3d"}, "peaks": [[78.960297, 135.0], [128.037796, 258.0], [143.045303, 592.0], [160.010605, 144.0], [254.084305, 121.0], [272.085785, 502.0], [306.080688, 999.0], [472.228302, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 484.2157 Da; putative annotation: N/A; putative formula: C26H28N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337399", "EXTRACTSCAN": "15860", "SCANS": "15860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9700012000-59977fcbd97b4628e234"}, "peaks": [[55.017601, 182.0], [59.012501, 138.0], [68.613098, 50.0], [71.012497, 570.0], [73.028099, 363.0], [73.698402, 49.0], [79.017403, 125.0], [81.033401, 48.0], [83.012604, 387.0], [85.028198, 194.0], [89.023102, 999.0], [95.012497, 139.0], [97.028099, 280.0], [99.007401, 418.0], [101.023102, 500.0], [109.028297, 68.0], [112.015503, 65.0], [113.023201, 504.0], [115.039001, 146.0], [117.055, 60.0], [124.0158, 58.0], [125.023201, 295.0], [127.0392, 69.0], [137.023804, 47.0], [139.0392, 118.0], [141.054596, 182.0], [143.033798, 262.0], [157.050003, 96.0], [161.044601, 633.0], [171.066803, 46.0], [175.060699, 92.0], [201.076904, 51.0], [219.086807, 161.0], [249.097107, 108.0], [293.127411, 65.0], [305.124908, 57.0], [307.141815, 64.0], [349.152313, 88.0], [363.166107, 146.0], [383.155212, 55.0], [441.1987, 99.0], [483.210388, 94.0], [497.226807, 107.0], [525.219482, 258.0], [539.233826, 339.0], [557.244629, 65.0], [567.234924, 56.0], [585.239685, 78.0], [617.26593, 181.0], [663.271973, 924.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 810.2734 Da; putative annotation: N/A; putative formula: C39H34N14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B6:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337400", "EXTRACTSCAN": "15861", "SCANS": "15861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2f-6900000000-adf1e07965a4d5645330"}, "peaks": [[59.0144, 680.0], [71.014297, 390.0], [72.993401, 398.0], [73.0298, 238.0], [84.980499, 192.0], [85.030403, 239.0], [87.009201, 246.0], [95.621803, 204.0], [100.041, 244.0], [101.025101, 497.0], [113.0252, 999.0], [125.025398, 634.0], [142.051697, 365.0], [143.035904, 367.0], [145.425598, 185.0], [154.052399, 326.0], [162.152802, 199.0], [193.036499, 744.0], [226.756607, 201.0], [265.060303, 238.0], [401.75, 235.0], [581.202209, 229.0], [1003.314514, 889.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 256.1048 Da; putative annotation: N/A; putative formula: C13H21OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:9129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337401", "EXTRACTSCAN": "15862", "SCANS": "15862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ukc-2940000000-f07c081495a2004bba8b"}, "peaks": [[54.471199, 17.0], [59.012402, 425.0], [59.0387, 18.0], [71.012398, 136.0], [72.9916, 160.0], [75.0075, 21.0], [78.957497, 47.0], [79.8451, 19.0], [85.028099, 199.0], [89.022903, 72.0], [95.012199, 64.0], [99.006798, 39.0], [101.022903, 31.0], [103.002296, 71.0], [110.820801, 19.0], [113.022697, 500.0], [121.027702, 999.0], [133.012497, 269.0], [133.022705, 21.0], [141.015198, 393.0], [147.116104, 416.0], [152.994202, 72.0], [153.015106, 70.0], [154.994293, 565.0], [174.991699, 28.0], [175.023193, 126.0], [191.106003, 66.0], [193.0336, 477.0], [201.0233, 24.0], [202.964493, 42.0], [202.985397, 173.0], [203.031693, 954.0], [204.033798, 23.0], [215.015305, 396.0], [215.037598, 30.0], [217.001099, 196.0], [223.0168, 19.0], [223.776505, 20.0], [273.108002, 30.0], [285.02951, 76.0], [367.13681, 26.0], [367.209015, 24.0], [389.11911, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 226.0692 Da; putative annotation: N/A; putative formula: C10H15N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337402", "EXTRACTSCAN": "15863", "SCANS": "15863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-0901000000-1b8578e4faf465d80420"}, "peaks": [[89.023598, 216.0], [101.023499, 83.0], [101.030296, 22.0], [113.023399, 91.0], [119.034302, 82.0], [131.034897, 27.0], [134.036804, 55.0], [135.0439, 123.0], [143.034393, 36.0], [146.036194, 112.0], [147.044296, 39.0], [149.059906, 591.0], [161.046005, 48.0], [161.059799, 203.0], [164.046997, 114.0], [165.054596, 717.0], [166.061798, 99.0], [167.070297, 186.0], [172.512894, 20.0], [173.529007, 111.0], [173.547607, 445.0], [179.055206, 188.0], [179.070496, 999.0], [180.074005, 35.0], [315.122894, 153.0], [326.400909, 24.0], [327.122192, 116.0], [345.133514, 235.0], [346.137604, 30.0], [383.553894, 23.0], [439.039703, 26.0], [525.197021, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100691 Procyanidin B1|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(-)-Epicatechin-(4-beta-8)-(+)-catechin (delta mass: 422.1154 Da; putative annotation: N/A; putative formula: C27H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_GG3_01_3233:scan:139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337403", "EXTRACTSCAN": "15864", "SCANS": "15864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0791610000-c466261584fa2c62f20b"}, "peaks": [[109.028397, 143.0], [121.033897, 95.0], [123.046501, 96.0], [125.023804, 679.0], [137.023499, 59.0], [138.033798, 84.0], [139.040207, 67.0], [149.022903, 80.0], [153.018799, 64.0], [159.048004, 76.0], [161.024307, 609.0], [163.003693, 145.0], [165.016403, 79.0], [170.035599, 55.0], [175.037903, 102.0], [179.036896, 43.0], [188.045105, 49.0], [202.064606, 55.0], [203.072693, 88.0], [222.094101, 67.0], [227.048798, 48.0], [229.047104, 98.0], [241.173096, 73.0], [243.027893, 77.0], [245.042206, 146.0], [245.086197, 299.0], [247.064407, 96.0], [255.026001, 76.0], [256.027191, 55.0], [271.061798, 73.0], [273.039703, 192.0], [274.037506, 54.0], [283.0271, 98.0], [287.058197, 319.0], [289.072998, 999.0], [290.072998, 44.0], [299.049896, 70.0], [300.100586, 63.0], [329.087891, 92.0], [339.088806, 45.0], [363.095215, 48.0], [381.09549, 120.0], [407.077301, 766.0], [409.092285, 50.0], [425.087799, 956.0], [426.085114, 99.0], [451.102509, 217.0], [452.114685, 87.0], [577.130981, 502.0], [578.131714, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 25.021 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-2_neg:scan:3146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337404", "EXTRACTSCAN": "15865", "SCANS": "15865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l6-0900000000-7894ff65aff0a3a75a0c"}, "peaks": [[116.048599, 664.0], [140.054398, 374.0], [141.043198, 895.0], [142.067596, 859.0], [154.049698, 374.0], [155.061401, 225.0], [156.078796, 471.0], [156.092896, 113.0], [157.068695, 76.0], [165.042297, 194.0], [167.056503, 448.0], [168.065903, 78.0], [181.078506, 426.0], [183.093002, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALLOSE (delta mass: 82.9218 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:4620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337405", "EXTRACTSCAN": "15866", "SCANS": "15866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-4920000000-682eb142ec97b6eae144"}, "peaks": [[50.032299, 13.0], [58.363602, 11.0], [59.012501, 17.0], [61.455898, 12.0], [80.610802, 15.0], [83.441803, 11.0], [84.936897, 20.0], [99.9244, 999.0], [100.931801, 25.0], [106.039902, 12.0], [115.919197, 138.0], [116.919502, 16.0], [116.927002, 59.0], [117.935097, 91.0], [119.187103, 13.0], [125.9403, 51.0], [126.947899, 72.0], [127.955597, 13.0], [133.488205, 15.0], [133.847794, 12.0], [141.935104, 666.0], [143.951202, 133.0], [145.436707, 13.0], [153.935699, 18.0], [154.942307, 24.0], [167.951004, 158.0], [170.938293, 71.0], [171.945999, 250.0], [183.945496, 110.0], [184.953506, 98.0], [185.961899, 96.0], [195.945602, 74.0], [198.932693, 54.0], [201.956604, 73.0], [225.954697, 17.0], [235.073502, 31.0], [243.9664, 61.0], [261.977997, 578.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 15.4776 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:1866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337406", "EXTRACTSCAN": "15867", "SCANS": "15867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1390000000-08d9ae2a47e86ede71b0"}, "peaks": [[60.993099, 52.0], [78.958801, 268.0], [96.9692, 388.0], [115.004402, 36.0], [117.0196, 54.0], [120.958099, 37.0], [133.011398, 87.0], [138.977905, 30.0], [146.046005, 61.0], [168.991394, 534.0], [171.0056, 548.0], [174.0439, 111.0], [174.956604, 133.0], [180.922897, 180.0], [184.980499, 137.0], [194.942398, 129.0], [198.903503, 71.0], [199.002899, 130.0], [208.958801, 182.0], [214.889694, 74.0], [218.956604, 50.0], [232.890701, 307.0], [234.928802, 128.0], [234.951508, 51.0], [236.866898, 116.0], [238.958694, 78.0], [244.906403, 131.0], [244.927399, 52.0], [250.144897, 80.0], [250.9272, 27.0], [250.942902, 27.0], [251.158798, 319.0], [252.948898, 27.0], [253.219604, 213.0], [254.856796, 161.0], [254.9534, 107.0], [255.2323, 999.0], [255.259598, 54.0], [256.237305, 201.0], [257.994385, 54.0], [259.017914, 985.0], [259.036011, 40.0], [260.023804, 108.0], [260.885193, 54.0], [261.071106, 81.0], [266.985107, 55.0], [269.203613, 28.0], [269.222595, 124.0], [269.255005, 261.0], [273.188202, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Arg (delta mass: 97.9636 Da; putative annotation: N/A; putative formula: C3H-2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_4_3:scan:2132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337407", "EXTRACTSCAN": "15868", "SCANS": "15868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0490000000-6c0fe132fde91a6dd4ec"}, "peaks": [[96.010597, 217.0], [96.9627, 34.0], [113.034103, 56.0], [129.106094, 79.0], [131.083496, 173.0], [168.024994, 15.0], [173.091995, 599.0], [184.111496, 142.0], [208.1082, 210.0], [209.093903, 185.0], [226.119003, 591.0], [253.087097, 158.0], [270.111115, 999.0], [288.120605, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 114.0588 Da; putative annotation: N/A; putative formula: C8H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12a-B-CC:scan:6033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337408", "EXTRACTSCAN": "15869", "SCANS": "15869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fv-5195000000-3d6f83c164d126f55285"}, "peaks": [[54.743599, 11.0], [59.0121, 29.0], [62.608101, 10.0], [71.012299, 34.0], [76.532402, 11.0], [79.955399, 13.0], [80.087601, 11.0], [85.027802, 23.0], [89.022797, 38.0], [89.559998, 11.0], [91.932404, 11.0], [92.110703, 22.0], [93.470001, 11.0], [96.951797, 14.0], [96.958603, 713.0], [101.022797, 30.0], [103.6912, 12.0], [107.5112, 13.0], [113.023003, 25.0], [119.033699, 27.0], [131.070007, 228.0], [211.034393, 18.0], [238.0047, 11.0], [241.001907, 228.0], [245.818604, 13.0], [259.013092, 971.0], [259.053589, 19.0], [266.2052, 16.0], [291.128204, 27.0], [293.124603, 414.0], [373.081299, 999.0], [373.132385, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 340.2016 Da; putative annotation: N/A; putative formula: C18H24N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337409", "EXTRACTSCAN": "15870", "SCANS": "15870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0904000000-e03a8b8270619d148f9e"}, "peaks": [[79.957199, 70.0], [119.050102, 112.0], [170.004501, 36.0], [183.011993, 999.0], [184.015106, 59.0], [197.028107, 46.0], [212.002701, 12.0], [239.074493, 17.0], [325.184296, 251.0], [326.188507, 37.0], [339.199707, 262.0], [340.203003, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thelephoric acid (delta mass: 216.0704 Da; putative annotation: N/A; putative formula: C13H13OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1076M_20210322_8wk_FBG:scan:4477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337410", "EXTRACTSCAN": "15871", "SCANS": "15871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2249000000-c8db01044f86e48c34ca"}, "peaks": [[52.215302, 20.0], [53.1768, 22.0], [53.2365, 21.0], [59.032299, 19.0], [59.254501, 23.0], [60.515701, 19.0], [64.362801, 20.0], [65.774498, 20.0], [69.018204, 21.0], [72.456802, 22.0], [76.623703, 22.0], [83.000099, 21.0], [83.421204, 24.0], [84.194702, 19.0], [92.4216, 25.0], [100.743202, 24.0], [104.205002, 23.0], [104.8255, 23.0], [105.014603, 19.0], [107.609398, 23.0], [111.018898, 21.0], [111.065498, 26.0], [117.6371, 28.0], [126.0634, 20.0], [135.203598, 19.0], [146.284195, 21.0], [154.460297, 21.0], [161.489304, 21.0], [204.661194, 23.0], [213.012207, 520.0], [269.990112, 58.0], [270.148712, 21.0], [304.009491, 63.0], [305.005615, 39.0], [311.221985, 25.0], [323.016113, 38.0], [348.308197, 25.0], [351.011505, 999.0], [408.990112, 24.0], [472.540894, 24.0], [479.035889, 25.0], [520.442017, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 372.2871 Da; putative annotation: N/A; putative formula: C21H40O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337411", "EXTRACTSCAN": "15872", "SCANS": "15872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9500010000-92036e2197a970364091"}, "peaks": [[50.089001, 155.0], [54.7062, 165.0], [55.0187, 172.0], [59.014, 857.0], [59.679199, 164.0], [59.873501, 118.0], [67.467697, 148.0], [71.013901, 999.0], [72.489098, 155.0], [73.029404, 292.0], [74.5849, 152.0], [80.559998, 157.0], [83.013702, 163.0], [85.029404, 477.0], [89.0243, 405.0], [95.014, 201.0], [101.0243, 706.0], [113.024597, 617.0], [130.443802, 171.0], [133.269699, 170.0], [148.070801, 156.0], [152.196701, 162.0], [154.783493, 162.0], [159.760696, 191.0], [161.045593, 694.0], [209.022705, 191.0], [505.339203, 818.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 175.0957 Da; putative annotation: N/A; putative formula: C6H13N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337412", "EXTRACTSCAN": "15873", "SCANS": "15873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-0900000000-e93f1e6269c3f1fef6fd"}, "peaks": [[71.012398, 71.0], [71.012901, 61.0], [89.0215, 58.0], [89.022301, 99.0], [89.023102, 124.0], [89.023903, 92.0], [97.027199, 56.0], [97.028099, 74.0], [97.028999, 58.0], [101.021004, 110.0], [101.022003, 201.0], [101.022903, 283.0], [101.023903, 241.0], [101.024902, 146.0], [101.025803, 59.0], [111.006699, 71.0], [111.007797, 82.0], [111.008904, 57.0], [119.034203, 56.0], [131.077301, 121.0], [131.078705, 356.0], [131.080093, 605.0], [131.081604, 764.0], [131.082993, 579.0], [131.084396, 334.0], [131.0858, 109.0], [143.0327, 84.0], [143.034393, 88.0], [143.035995, 58.0], [160.059601, 54.0], [160.061493, 54.0], [161.039993, 163.0], [161.041901, 324.0], [161.0439, 491.0], [161.045807, 467.0], [161.047699, 294.0], [161.049698, 134.0], [174.0793, 55.0], [174.081497, 197.0], [174.083603, 508.0], [174.0858, 844.0], [174.087997, 999.0], [174.090195, 719.0], [174.0923, 397.0], [174.094498, 123.0], [179.050095, 52.0], [179.052307, 100.0], [179.054596, 146.0], [179.0569, 129.0], [179.059204, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 42.0647 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085632:QExHF03_HPLC_0000223:scan:2379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337413", "EXTRACTSCAN": "15874", "SCANS": "15874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-2930000000-d90ef831efcfe82c0692"}, "peaks": [[51.163898, 72.0], [51.441299, 71.0], [54.884499, 71.0], [55.7281, 71.0], [62.0396, 73.0], [64.5327, 76.0], [67.058502, 75.0], [68.002502, 69.0], [70.083, 73.0], [70.099602, 97.0], [73.048103, 78.0], [78.959, 88.0], [80.245399, 73.0], [88.851303, 80.0], [91.460403, 76.0], [94.894096, 81.0], [95.349403, 80.0], [100.933701, 95.0], [103.920403, 349.0], [112.985802, 316.0], [115.920898, 99.0], [116.928596, 87.0], [143.952194, 115.0], [145.931, 304.0], [147.328201, 83.0], [157.931503, 123.0], [158.975601, 104.0], [158.978897, 419.0], [159.179703, 92.0], [159.884995, 81.0], [161.885803, 82.0], [163.887497, 78.0], [170.551193, 74.0], [175.942001, 196.0], [178.291, 87.0], [186.934006, 142.0], [187.942001, 999.0], [190.928894, 89.0], [201.695694, 88.0], [208.645294, 138.0], [208.653595, 598.0], [208.659103, 489.0], [208.663803, 97.0], [223.095795, 83.0], [226.801895, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Gln (delta mass: 71.9853 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:2949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337414", "EXTRACTSCAN": "15875", "SCANS": "15875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-0970000000-6ef149c5a0c2c88165a0"}, "peaks": [[83.0597, 74.0], [84.043701, 47.0], [88.038902, 70.0], [115.001999, 68.0], [127.049896, 632.0], [128.034103, 140.0], [129.101898, 635.0], [130.085907, 64.0], [133.440308, 38.0], [139.037903, 47.0], [139.086395, 162.0], [140.070496, 145.0], [144.740494, 40.0], [145.060501, 388.0], [196.144806, 966.0], [207.114395, 49.0], [212.293304, 40.0], [214.155594, 161.0], [222.125198, 187.0], [224.139999, 111.0], [231.603104, 52.0], [240.135101, 432.0], [258.145996, 999.0], [258.172607, 66.0], [268.129303, 118.0], [286.140991, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380533-01_C16H18O10_ (delta mass: 370.09 Da; putative annotation: N/A; putative formula: C16H18O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_GC7_01_8217:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337415", "EXTRACTSCAN": "15876", "SCANS": "15876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdi-0794000000-67b619ab2e4dd2d653d1"}, "peaks": [[107.049103, 10.0], [134.036896, 74.0], [135.045807, 119.0], [161.023499, 14.0], [163.039703, 599.0], [207.029907, 999.0], [208.031998, 20.0], [369.082306, 543.0], [370.0867, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2-methylpyridine (delta mass: 27.9936 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "136.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:27_0_M_Control_OBA_C3_Neg:scan:1923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337416", "EXTRACTSCAN": "15877", "SCANS": "15877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-0b9d8d92745d7b347c33"}, "peaks": [[79.028397, 13.0], [82.028198, 14.0], [95.023399, 20.0], [96.031303, 11.0], [106.039497, 21.0], [107.036102, 29.0], [108.0438, 999.0], [109.039001, 86.0], [118.039597, 12.0], [136.038895, 18.0], [136.050095, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 136.0526 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_091:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337417", "EXTRACTSCAN": "15878", "SCANS": "15878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9700000000-bb26de508f4c1254d52a"}, "peaks": [[50.082298, 406.0], [57.033501, 445.0], [59.012798, 691.0], [71.012901, 404.0], [72.991699, 920.0], [73.027901, 552.0], [79.956398, 524.0], [85.028198, 477.0], [87.0075, 673.0], [88.904099, 398.0], [90.597397, 409.0], [99.006401, 444.0], [113.023003, 429.0], [121.063202, 514.0], [123.080399, 766.0], [125.059601, 383.0], [135.080399, 999.0], [137.059998, 455.0], [153.053497, 355.0], [161.095795, 661.0], [179.106201, 612.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 177.0887 Da; putative annotation: N/A; putative formula: C5H7N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:3140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337418", "EXTRACTSCAN": "15879", "SCANS": "15879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0097000000-caba7a87b1ad7a91db36"}, "peaks": [[53.4972, 12.0], [73.029602, 26.0], [83.050102, 12.0], [149.410904, 13.0], [152.203003, 17.0], [175.533203, 12.0], [187.248596, 12.0], [191.058502, 12.0], [202.078796, 999.0], [203.082199, 124.0], [226.972107, 17.0], [241.159805, 13.0], [247.134399, 13.0], [259.135498, 19.0], [259.170288, 36.0], [275.165588, 11.0], [291.198212, 20.0], [303.123108, 12.0], [303.160889, 41.0], [303.196899, 27.0], [312.996704, 11.0], [317.175812, 12.0], [325.889801, 12.0], [335.187195, 81.0], [335.222412, 21.0], [344.795013, 13.0], [347.150391, 26.0], [361.164612, 14.0], [379.095306, 14.0], [379.139893, 88.0], [379.176605, 447.0], [379.212585, 232.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 840.3478 Da; putative annotation: N/A; putative formula: C47H56N2O8S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1001.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096973_n:scan:182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337419", "EXTRACTSCAN": "15880", "SCANS": "15880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-4910000000-ba61a5339761ad99816f"}, "peaks": [[52.306801, 75.0], [59.012299, 118.0], [68.305603, 80.0], [69.567703, 99.0], [71.012199, 222.0], [73.027901, 430.0], [83.0121, 381.0], [89.0224, 89.0], [97.028, 213.0], [101.022903, 999.0], [113.023003, 364.0], [116.833199, 96.0], [117.054497, 144.0], [119.033501, 126.0], [124.933502, 98.0], [125.023598, 158.0], [131.032196, 106.0], [139.706802, 88.0], [145.049103, 106.0], [149.021301, 92.0], [159.064606, 496.0], [161.0439, 655.0], [193.445999, 99.0], [219.087097, 268.0], [269.785309, 106.0], [279.10849, 426.0], [319.063995, 116.0], [515.292603, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 17.8644 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337420", "EXTRACTSCAN": "15881", "SCANS": "15881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-5048fd5d361d2a443025"}, "peaks": [[59.0112, 70.0], [59.014599, 22.0], [67.121498, 37.0], [69.032097, 14.0], [71.0112, 71.0], [71.015503, 10.0], [73.026901, 32.0], [83.0112, 20.0], [85.026901, 85.0], [87.006203, 440.0], [87.014801, 14.0], [89.021896, 41.0], [97.028, 32.0], [99.007301, 92.0], [99.9245, 31.0], [101.023003, 62.0], [113.023201, 24.0], [114.946999, 16.0], [116.927101, 33.0], [117.017998, 144.0], [125.023102, 92.0], [129.017197, 18.0], [141.018097, 81.0], [159.028793, 62.0], [160.899399, 58.0], [161.044296, 597.0], [163.886993, 20.0], [177.039703, 28.0], [178.841095, 62.0], [178.910294, 339.0], [179.055099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 656.2894 Da; putative annotation: N/A; putative formula: C34H40N8O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE:scan:1346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337421", "EXTRACTSCAN": "15882", "SCANS": "15882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9510000000-643fd6ae79adafa5c2fe"}, "peaks": [[59.012798, 635.0], [59.046001, 265.0], [63.475201, 286.0], [71.012802, 887.0], [73.028297, 492.0], [75.762001, 246.0], [75.939903, 262.0], [83.012901, 999.0], [84.943802, 245.0], [85.028503, 331.0], [89.0233, 293.0], [99.007698, 631.0], [101.023499, 627.0], [113.023399, 561.0], [115.039001, 506.0], [125.023697, 612.0], [141.055206, 363.0], [161.044495, 301.0], [175.060699, 418.0], [222.498703, 579.0], [236.895004, 268.0], [370.688507, 248.0], [433.165497, 302.0], [646.071228, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 278.0486 Da; putative annotation: N/A; putative formula: C11H12N4OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8285:scan:271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337422", "EXTRACTSCAN": "15883", "SCANS": "15883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0590030000-f7613d2cee3b5d99f8f9"}, "peaks": [[100.273201, 66.0], [101.025299, 191.0], [105.0364, 75.0], [115.002502, 46.0], [123.045403, 130.0], [133.020996, 160.0], [153.009903, 56.0], [154.996902, 62.0], [175.043503, 102.0], [207.065308, 270.0], [225.078796, 999.0], [227.896896, 40.0], [243.172501, 48.0], [387.127899, 128.0], [485.115814, 115.0], [503.154205, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 194.0949 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_1:scan:601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337423", "EXTRACTSCAN": "15884", "SCANS": "15884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1901000000-a43a913670c1da5da010"}, "peaks": [[59.012901, 46.0], [65.299599, 34.0], [71.013, 52.0], [80.964203, 41.0], [85.028603, 105.0], [87.007896, 53.0], [95.049301, 145.0], [99.297897, 40.0], [100.770203, 45.0], [107.049797, 73.0], [109.028702, 52.0], [109.441597, 41.0], [111.044502, 121.0], [113.023499, 51.0], [113.760696, 44.0], [123.044197, 201.0], [125.060303, 70.0], [126.936203, 38.0], [129.960403, 39.0], [135.044495, 112.0], [137.060898, 56.0], [139.075607, 39.0], [151.039398, 999.0], [153.055099, 208.0], [158.978302, 45.0], [165.055603, 55.0], [181.050995, 56.0], [191.071198, 75.0], [209.082108, 42.0], [211.060501, 39.0], [220.761795, 156.0], [345.135712, 161.0], [363.147797, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 82.7511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000788:scan:2816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337424", "EXTRACTSCAN": "15885", "SCANS": "15885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-7915300000-8a83aaa953c6371961f9"}, "peaks": [[59.012402, 999.0], [59.013699, 15.0], [60.015701, 11.0], [71.012299, 62.0], [78.957603, 24.0], [82.959297, 30.0], [89.022797, 136.0], [94.923599, 76.0], [101.023003, 58.0], [112.983902, 20.0], [113.023399, 37.0], [116.970901, 90.0], [118.9683, 39.0], [119.033501, 67.0], [131.033401, 11.0], [143.033905, 38.0], [145.104706, 765.0], [146.107895, 47.0], [152.9944, 94.0], [153.998001, 34.0], [154.999207, 44.0], [161.044907, 39.0], [179.055603, 195.0], [180.058594, 27.0], [243.179703, 22.0], [255.233597, 11.0], [279.231995, 34.0], [281.247711, 11.0], [283.265106, 75.0], [284.266998, 11.0], [299.200592, 37.0], [341.108093, 522.0], [341.203613, 36.0], [341.221497, 132.0], [342.111511, 135.0], [342.225189, 13.0], [363.090912, 13.0], [365.236115, 11.0], [366.241302, 26.0], [386.290802, 71.0], [387.294403, 80.0], [388.304901, 23.0], [423.2211, 33.0], [423.241791, 41.0], [423.2789, 206.0], [423.324402, 25.0], [423.349213, 21.0], [423.386292, 44.0], [423.419495, 287.0], [424.280304, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Di-(2-ethylhexyl) trimellitate (delta mass: 68.1361 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_139NEG:scan:6365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337425", "EXTRACTSCAN": "15886", "SCANS": "15886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0553890000-fd11f9b8747cbb5387cc"}, "peaks": [[105.0354, 12.0], [120.022598, 28.0], [121.030403, 408.0], [127.1138, 59.0], [149.025604, 93.0], [173.474106, 10.0], [177.020798, 60.0], [197.117706, 13.0], [215.146103, 35.0], [231.141296, 12.0], [262.159912, 200.0], [263.167786, 33.0], [277.147186, 127.0], [290.15509, 328.0], [291.162506, 21.0], [303.235687, 31.0], [304.239105, 94.0], [345.282898, 19.0], [361.278412, 23.0], [389.273285, 338.0], [433.263397, 840.0], [439.398407, 56.0], [457.409393, 52.0], [465.360504, 14.0], [483.388885, 100.0], [501.251587, 129.0], [501.287811, 28.0], [501.327301, 37.0], [501.399414, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of vanillic acid sulfateacid lactone (delta mass: 396.0167 Da; putative annotation: N/A; putative formula: C11H11N8O3P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337426", "EXTRACTSCAN": "15887", "SCANS": "15887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1001-1910000000-748700cedc71023f76df"}, "peaks": [[55.054901, 22.0], [69.598297, 26.0], [70.562798, 25.0], [72.1446, 27.0], [79.957603, 169.0], [83.066704, 28.0], [93.050102, 27.0], [93.981003, 28.0], [96.960999, 228.0], [101.025398, 34.0], [103.278702, 27.0], [108.022598, 663.0], [108.569504, 27.0], [123.046097, 165.0], [137.892197, 30.0], [152.012497, 999.0], [153.015594, 46.0], [167.035797, 713.0], [168.040604, 48.0], [185.891006, 28.0], [196.061295, 28.0], [216.816895, 31.0], [246.992401, 379.0], [248.095306, 54.0], [550.681213, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 151.0657 Da; putative annotation: N/A; putative formula: C7H10N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_5_NEG_C18:scan:3800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337427", "EXTRACTSCAN": "15888", "SCANS": "15888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9800000000-f4b5d048be9474b71892"}, "peaks": [[55.0187, 34.0], [57.034401, 107.0], [58.037601, 36.0], [59.013599, 711.0], [60.016998, 102.0], [61.9883, 24.0], [67.018799, 14.0], [68.997902, 12.0], [71.013603, 264.0], [72.016998, 65.0], [72.992897, 44.0], [73.029297, 45.0], [74.0326, 12.0], [75.008598, 252.0], [75.766197, 12.0], [76.011803, 16.0], [83.013702, 18.0], [85.029297, 627.0], [86.0327, 228.0], [87.008499, 134.0], [88.011902, 31.0], [89.0242, 120.0], [90.028198, 18.0], [91.716599, 12.0], [95.013702, 176.0], [96.017097, 70.0], [99.008598, 296.0], [100.012001, 95.0], [103.003502, 56.0], [104.007103, 14.0], [104.390999, 12.0], [107.037697, 83.0], [108.0411, 55.0], [113.0243, 618.0], [114.027702, 305.0], [115.003502, 51.0], [116.007301, 27.0], [117.019203, 113.0], [118.022903, 46.0], [129.018997, 47.0], [130.022507, 33.0], [150.056107, 797.0], [151.059494, 999.0], [157.013901, 15.0], [174.587204, 12.0], [175.024704, 42.0], [176.028397, 30.0], [188.056107, 13.0], [248.496002, 13.0], [275.306793, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C2_Mango_Mango1:scan:2586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337428", "EXTRACTSCAN": "15889", "SCANS": "15889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f92-0940000000-74b5146eef1876c05c8e"}, "peaks": [[59.0131, 39.0], [65.002602, 20.0], [81.034302, 56.0], [83.049896, 56.0], [91.018501, 32.0], [91.054703, 42.0], [93.034798, 23.0], [103.055702, 38.0], [105.070602, 21.0], [107.050301, 20.0], [111.044502, 26.0], [115.055099, 21.0], [117.071602, 25.0], [119.050697, 95.0], [125.024498, 26.0], [129.071304, 24.0], [131.050903, 41.0], [131.086197, 184.0], [133.065903, 176.0], [135.008804, 363.0], [135.046295, 43.0], [137.024902, 13.0], [141.071106, 14.0], [143.049698, 40.0], [144.057907, 21.0], [145.065399, 26.0], [147.045807, 42.0], [147.081299, 178.0], [151.003799, 12.0], [151.040802, 15.0], [157.066101, 98.0], [159.045105, 16.0], [159.081299, 352.0], [160.052505, 16.0], [161.061707, 49.0], [162.031693, 171.0], [163.039795, 31.0], [173.060593, 23.0], [175.040695, 138.0], [175.077499, 999.0], [177.056198, 23.0], [178.991592, 17.0], [185.061096, 141.0], [188.048203, 19.0], [203.071899, 568.0], [219.067001, 47.0], [226.994797, 16.0], [229.049194, 104.0], [247.032593, 91.0], [247.062103, 890.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:1212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337429", "EXTRACTSCAN": "15890", "SCANS": "15890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400100000-f2bd8969a7d9a6d0b406"}, "peaks": [[59.012299, 551.0], [64.874397, 65.0], [65.745903, 71.0], [71.012299, 999.0], [73.027901, 523.0], [83.012199, 123.0], [85.027901, 178.0], [87.007202, 114.0], [89.022797, 181.0], [99.007301, 158.0], [101.022903, 679.0], [109.522102, 74.0], [113.022797, 299.0], [119.513397, 68.0], [125.023003, 141.0], [141.223099, 84.0], [168.751205, 71.0], [169.196594, 77.0], [185.384598, 71.0], [185.6436, 74.0], [218.426498, 70.0], [233.278107, 70.0], [385.843506, 75.0], [423.187012, 575.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 72.028 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-2-E099_IR002__084:scan:1538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337430", "EXTRACTSCAN": "15891", "SCANS": "15891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9200000000-7c5e0a1755b65ac6fc34"}, "peaks": [[58.317799, 106.0], [59.0121, 999.0], [64.113701, 85.0], [68.914398, 96.0], [71.012199, 545.0], [73.027802, 206.0], [76.458199, 107.0], [85.027802, 195.0], [89.022797, 462.0], [101.023003, 183.0], [125.876602, 110.0], [130.783295, 115.0], [136.730103, 116.0], [150.4991, 118.0], [160.877502, 105.0], [165.054596, 152.0], [428.573914, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 272.0892 Da; putative annotation: N/A; putative formula: C12H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337431", "EXTRACTSCAN": "15892", "SCANS": "15892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-4900000000-2a00b405eb5f6809e3aa"}, "peaks": [[50.959, 18.0], [55.017502, 29.0], [57.033199, 34.0], [59.012402, 185.0], [67.526901, 17.0], [71.008598, 30.0], [71.012398, 647.0], [72.9916, 62.0], [73.028, 167.0], [74.665901, 17.0], [75.000603, 20.0], [83.012604, 91.0], [85.028, 218.0], [87.007202, 40.0], [89.023003, 210.0], [95.012299, 45.0], [99.007401, 311.0], [101.023003, 380.0], [104.404198, 18.0], [113.023102, 307.0], [118.098396, 21.0], [121.577599, 19.0], [123.007301, 259.0], [124.015198, 589.0], [125.023201, 173.0], [128.0336, 25.0], [131.0336, 23.0], [137.022903, 21.0], [138.030899, 353.0], [139.038803, 999.0], [139.049896, 23.0], [143.033997, 42.0], [148.123703, 22.0], [149.022598, 20.0], [151.002502, 130.0], [159.028595, 62.0], [161.044403, 353.0], [166.025101, 22.0], [169.013107, 25.0], [181.049606, 52.0], [185.0849, 18.0], [191.054504, 29.0], [193.049103, 23.0], [294.869812, 21.0], [301.093201, 113.0], [433.09729, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[1-hydroxy-1-(4-methoxyphenyl)propan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 74.0385 Da; putative annotation: N/A; putative formula: C2H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337432", "EXTRACTSCAN": "15893", "SCANS": "15893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9301000000-22fde01716b6d35a5eb8"}, "peaks": [[54.145302, 98.0], [59.014099, 999.0], [65.219299, 90.0], [71.014099, 419.0], [73.0299, 233.0], [75.034103, 89.0], [77.352997, 100.0], [83.014801, 116.0], [85.030098, 111.0], [86.016403, 91.0], [89.024803, 170.0], [91.975899, 84.0], [101.024902, 437.0], [113.025101, 157.0], [119.0355, 107.0], [141.097107, 78.0], [149.127594, 81.0], [161.046097, 166.0], [329.164703, 110.0], [349.769592, 92.0], [373.783997, 88.0], [389.776398, 118.0], [417.153992, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 92.0262 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:1265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337433", "EXTRACTSCAN": "15894", "SCANS": "15894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-1900100000-b25c9041066749595f6b"}, "peaks": [[57.033798, 13.0], [59.0131, 13.0], [71.009903, 14.0], [71.013397, 182.0], [72.992699, 64.0], [85.028999, 38.0], [87.008499, 46.0], [101.024498, 20.0], [108.021896, 12.0], [109.029503, 916.0], [115.003502, 25.0], [117.0345, 11.0], [129.010193, 15.0], [129.019501, 241.0], [133.029602, 348.0], [134.037796, 14.0], [135.045197, 147.0], [147.029999, 288.0], [161.024506, 999.0], [179.035095, 55.0], [271.081909, 21.0], [323.077301, 212.0], [433.114014, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 324.1021 Da; putative annotation: Lactulose - 30.0 eV; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_10_HILICneg:scan:14507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337434", "EXTRACTSCAN": "15895", "SCANS": "15895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0923010100-0c9510dc3871221b2f8b"}, "peaks": [[101.024498, 351.0], [113.025101, 341.0], [161.047104, 999.0], [179.055695, 288.0], [221.066193, 589.0], [341.111908, 349.0], [383.122192, 450.0], [545.171692, 405.0], [707.232178, 397.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11(12)-Epoxy-5Z,8Z,14Z-eicosatrienoic acid (delta mass: 320.2351 Da; putative annotation: 11,12-Dihydroxy-5Z,8Z,14Z-eicosatrienoic acid; putative formula: C20H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:1516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337435", "EXTRACTSCAN": "15896", "SCANS": "15896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0922000000-cef3ab44322eee4c7460"}, "peaks": [[51.411499, 30.0], [56.834999, 28.0], [59.012199, 51.0], [68.985703, 65.0], [84.0952, 27.0], [106.674599, 27.0], [115.103302, 28.0], [121.564003, 29.0], [128.312393, 30.0], [135.115707, 47.0], [136.404495, 36.0], [139.111099, 49.0], [145.935303, 29.0], [149.095993, 73.0], [154.458206, 29.0], [163.110001, 60.0], [167.106201, 999.0], [171.102005, 129.0], [179.106506, 256.0], [185.116501, 39.0], [203.178894, 41.0], [207.099701, 107.0], [208.109802, 114.0], [209.115799, 51.0], [211.135193, 38.0], [228.019394, 34.0], [257.228302, 156.0], [275.23761, 38.0], [299.466187, 32.0], [301.218811, 171.0], [319.229095, 375.0], [342.868195, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 112.053 Da; putative annotation: 4-Acetylbutyric acid; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:2716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337436", "EXTRACTSCAN": "15897", "SCANS": "15897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9420000000-663bc79216e077bad199"}, "peaks": [[57.033298, 164.0], [59.012501, 627.0], [67.054001, 144.0], [70.801498, 76.0], [71.012299, 320.0], [75.007202, 208.0], [75.388603, 77.0], [82.661598, 72.0], [84.364799, 75.0], [85.028, 999.0], [89.023003, 187.0], [95.012299, 94.0], [99.007301, 284.0], [106.740997, 71.0], [111.043701, 860.0], [113.023201, 446.0], [113.0299, 90.0], [117.017601, 94.0], [167.209198, 79.0], [177.257004, 74.0], [197.131607, 70.0], [226.991394, 78.0], [287.122803, 775.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 701.5087 Da; putative annotation: N/A; putative formula: C39H67N5O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.533000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_20RF13453_NEG:scan:2223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337437", "EXTRACTSCAN": "15898", "SCANS": "15898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mri-9511010200-f93d185543f001541843"}, "peaks": [[55.790298, 50.0], [58.004501, 67.0], [59.0126, 573.0], [59.506901, 44.0], [61.987099, 308.0], [68.409599, 136.0], [68.413002, 62.0], [69.100601, 51.0], [71.012497, 575.0], [72.991699, 115.0], [74.628601, 43.0], [86.059601, 44.0], [89.023102, 999.0], [91.181198, 47.0], [95.681602, 51.0], [98.806602, 46.0], [101.0233, 645.0], [110.1437, 43.0], [113.023201, 264.0], [113.252502, 44.0], [119.033997, 507.0], [131.334, 55.0], [133.2995, 44.0], [143.033707, 56.0], [161.0439, 53.0], [168.512604, 52.0], [179.055695, 150.0], [218.2267, 45.0], [225.221497, 179.0], [270.243713, 103.0], [271.227509, 209.0], [273.373291, 47.0], [296.259705, 130.0], [312.251404, 66.0], [340.286987, 220.0], [340.322205, 45.0], [389.082306, 51.0], [409.049805, 42.0], [528.440979, 65.0], [528.726929, 45.0], [546.454285, 213.0], [564.46228, 64.0], [726.516479, 938.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Nitroethyl)phenyl 6-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside (delta mass: 922.3086 Da; putative annotation: N/A; putative formula: C39H50N6O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1382.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_RE12_01_3001:scan:170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337438", "EXTRACTSCAN": "15899", "SCANS": "15899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1690200000-9d41e78de5ab396d89df"}, "peaks": [[71.0215, 39.0], [85.028297, 26.0], [87.011902, 23.0], [89.026604, 66.0], [101.024696, 46.0], [119.0336, 30.0], [125.031197, 49.0], [126.028801, 23.0], [131.035507, 48.0], [139.033493, 26.0], [142.409393, 32.0], [143.0298, 24.0], [149.045197, 333.0], [150.049698, 17.0], [151.041306, 35.0], [154.472107, 12.0], [166.048798, 162.0], [167.031998, 24.0], [191.055099, 66.0], [230.574097, 19.0], [233.070206, 54.0], [234.064194, 14.0], [293.086304, 999.0], [294.094513, 125.0], [295.545013, 25.0], [413.140594, 36.0], [460.145111, 314.0], [461.163208, 60.0], [921.311218, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-(methoxycarbonyl)pentanedioic acid (delta mass: 920.9976 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1126.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_RE6_01_3176:scan:11", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337439", "EXTRACTSCAN": "15900", "SCANS": "15900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btc-0940000000-b9136a227201e40ac44b"}, "peaks": [[76.4814, 28.0], [87.009003, 47.0], [99.045403, 28.0], [111.008797, 716.0], [112.011101, 33.0], [112.990799, 22.0], [143.033905, 810.0], [145.014603, 147.0], [154.996307, 43.0], [173.009003, 399.0], [203.055603, 35.0], [205.036301, 999.0], [206.042694, 20.0], [241.0009, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2S)-((6-O-Pentopyranosylhexopyranosyl)oxy)(phenyl)acetonitrile (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_69RZM_BESC-847-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run421:scan:1884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337440", "EXTRACTSCAN": "15901", "SCANS": "15901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-9440500000-cccef2afccc934e638b0"}, "peaks": [[51.519798, 25.0], [59.0131, 211.0], [59.843201, 25.0], [61.987701, 301.0], [64.817497, 30.0], [71.013397, 391.0], [84.390297, 27.0], [87.0084, 30.0], [89.0242, 642.0], [98.650703, 33.0], [101.0243, 117.0], [111.008904, 33.0], [113.0242, 99.0], [122.857399, 31.0], [125.0242, 103.0], [131.035004, 144.0], [131.141098, 30.0], [149.045593, 211.0], [191.055298, 38.0], [216.918304, 32.0], [293.087891, 895.0], [426.1409, 999.0], [442.421997, 35.0], [478.109985, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 202.0232 Da; putative annotation: N/A; putative formula: C8H13P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_08:scan:4233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337441", "EXTRACTSCAN": "15902", "SCANS": "15902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-8900000000-8472b2300b948c0dbdbf"}, "peaks": [[55.627899, 28.0], [59.012299, 251.0], [68.514198, 28.0], [69.8563, 30.0], [71.008598, 29.0], [71.012497, 180.0], [71.472702, 36.0], [76.771301, 33.0], [78.957497, 598.0], [81.849297, 28.0], [89.022697, 257.0], [101.023201, 161.0], [110.983597, 999.0], [110.991302, 42.0], [113.291298, 31.0], [119.033203, 44.0], [122.844597, 34.0], [131.033295, 53.0], [134.487595, 30.0], [149.044495, 229.0], [185.140701, 30.0], [190.1642, 28.0], [200.8293, 43.0], [239.074707, 40.0], [335.091309, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 276.1366 Da; putative annotation: N/A; putative formula: C9H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337442", "EXTRACTSCAN": "15903", "SCANS": "15903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9720100000-38c7b1d5ffcc1119cc1c"}, "peaks": [[57.033501, 311.0], [59.012798, 633.0], [69.033501, 194.0], [71.012703, 361.0], [72.992104, 950.0], [73.028503, 733.0], [75.007797, 482.0], [83.012604, 260.0], [83.049202, 210.0], [85.028503, 371.0], [87.007797, 594.0], [87.043999, 256.0], [95.049103, 335.0], [97.028503, 354.0], [99.0075, 276.0], [99.044098, 291.0], [101.023499, 341.0], [107.049599, 219.0], [109.028603, 172.0], [111.007599, 271.0], [111.044098, 256.0], [113.023102, 233.0], [113.059601, 188.0], [121.064903, 181.0], [123.043999, 404.0], [133.064896, 187.0], [135.044495, 204.0], [135.080399, 284.0], [137.059692, 308.0], [139.039307, 271.0], [149.060104, 266.0], [151.039505, 173.0], [151.075806, 241.0], [153.054703, 199.0], [161.060394, 188.0], [163.075302, 207.0], [165.054703, 193.0], [177.091904, 172.0], [191.070602, 213.0], [191.106598, 171.0], [205.085999, 182.0], [215.106705, 174.0], [218.712204, 758.0], [231.102798, 226.0], [245.116898, 171.0], [273.111603, 179.0], [275.129303, 214.0], [303.157196, 227.0], [437.14151, 170.0], [469.170013, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S,4aS,7aS)-7-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid (delta mass: 1008.3689 Da; putative annotation: N/A; putative formula: C58H60N2O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1511.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8403:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337443", "EXTRACTSCAN": "15904", "SCANS": "15904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0911030000-b1f98f51fb95b009a27f"}, "peaks": [[89.019699, 31.0], [93.0317, 54.0], [101.023102, 30.0], [113.023201, 131.0], [121.066101, 36.0], [122.065399, 21.0], [131.048599, 357.0], [132.052002, 72.0], [140.476593, 19.0], [141.015305, 26.0], [143.037994, 51.0], [145.030304, 38.0], [146.882904, 25.0], [147.043503, 999.0], [148.049194, 45.0], [149.058899, 670.0], [150.060196, 53.0], [161.023499, 23.0], [161.045807, 61.0], [175.039307, 499.0], [176.054596, 20.0], [179.058197, 77.0], [193.050201, 235.0], [209.093597, 49.0], [223.0849, 20.0], [228.999603, 19.0], [233.092407, 27.0], [235.117294, 52.0], [252.809402, 31.0], [253.084, 98.0], [271.040497, 22.0], [273.075897, 19.0], [277.084198, 54.0], [279.105408, 29.0], [297.105988, 163.0], [336.065094, 26.0], [341.101288, 162.0], [342.107513, 45.0], [345.069794, 22.0], [355.099213, 177.0], [356.109314, 42.0], [385.100189, 34.0], [395.1716, 21.0], [500.247192, 28.0], [503.154297, 950.0], [504.156006, 232.0], [505.170013, 25.0], [525.138916, 37.0], [600.004028, 26.0], [1009.334106, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (delta mass: 989.5454 Da; putative annotation: N/A; putative formula: C64H71N5O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1931.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8469:scan:361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337444", "EXTRACTSCAN": "15905", "SCANS": "15905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0110900002-772330fe2650b80b2f94"}, "peaks": [[101.024803, 87.0], [113.024399, 13.0], [119.034302, 10.0], [125.025101, 44.0], [131.035706, 22.0], [143.034302, 47.0], [161.044693, 112.0], [163.060394, 64.0], [205.073898, 64.0], [221.066101, 34.0], [247.083298, 106.0], [248.083603, 14.0], [263.078613, 12.0], [265.093811, 23.0], [323.098694, 39.0], [325.111206, 17.0], [367.125397, 66.0], [368.125488, 12.0], [409.132599, 27.0], [469.155212, 413.0], [470.156586, 57.0], [471.165405, 13.0], [471.348999, 999.0], [472.352295, 252.0], [473.356415, 20.0], [941.514221, 272.0], [942.513306, 112.0], [943.529114, 32.0], [944.522217, 13.0], [987.516785, 77.0], [988.520325, 19.0], [1413.867065, 24.0], [1414.890137, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 69.9796 Da; putative annotation: N/A; putative formula: CH-2N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337445", "EXTRACTSCAN": "15906", "SCANS": "15906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-2930000000-65eb69e01a65b3034c98"}, "peaks": [[55.018902, 41.0], [57.034401, 46.0], [59.013802, 52.0], [65.039703, 25.0], [67.018898, 109.0], [69.034599, 56.0], [79.055298, 40.0], [80.026901, 30.0], [80.965401, 85.0], [81.034698, 138.0], [93.0345, 99.0], [95.013901, 76.0], [95.050301, 288.0], [97.029602, 47.0], [107.049896, 34.0], [108.021599, 36.0], [109.029503, 136.0], [109.066498, 31.0], [111.008797, 39.0], [111.045097, 60.0], [119.050201, 38.0], [121.029503, 56.0], [121.065804, 92.0], [122.037498, 177.0], [123.008698, 108.0], [123.045303, 440.0], [124.016899, 36.0], [125.024498, 100.0], [135.045395, 25.0], [137.024597, 155.0], [137.061096, 42.0], [138.032104, 76.0], [139.039902, 49.0], [147.045303, 28.0], [149.0242, 32.0], [149.060699, 29.0], [165.053207, 190.0], [166.024704, 426.0], [167.032501, 849.0], [181.044693, 42.0], [191.025497, 37.0], [193.039001, 38.0], [193.112, 30.0], [194.010101, 51.0], [195.018005, 69.0], [209.029495, 256.0], [237.014496, 999.0], [237.050003, 58.0], [237.087601, 70.0], [237.124298, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 308.2366 Da; putative annotation: N/A; putative formula: C20H28N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337446", "EXTRACTSCAN": "15907", "SCANS": "15907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-7893000000-193f4978f09d94654477"}, "peaks": [[71.014099, 382.0], [73.0299, 87.0], [78.545799, 22.0], [83.014503, 119.0], [85.029999, 29.0], [87.009499, 95.0], [89.0252, 171.0], [95.014397, 30.0], [96.172096, 22.0], [97.030502, 100.0], [98.6978, 23.0], [101.025398, 405.0], [112.526802, 26.0], [113.025803, 235.0], [119.036102, 59.0], [125.025597, 31.0], [143.0345, 45.0], [146.592606, 26.0], [157.581497, 23.0], [161.044693, 251.0], [166.709595, 27.0], [179.054596, 106.0], [197.752106, 24.0], [221.065704, 45.0], [228.370895, 28.0], [279.233002, 999.0], [293.247498, 200.0], [300.713593, 25.0], [321.24411, 56.0], [323.097809, 34.0], [324.1651, 29.0], [341.109009, 365.0], [387.37619, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 167.0584 Da; putative annotation: N/A; putative formula: C8H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_29a_NEG:scan:1020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337447", "EXTRACTSCAN": "15908", "SCANS": "15908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-2947000000-707186a3dce37fe0908b"}, "peaks": [[57.0336, 47.0], [59.012699, 74.0], [72.991798, 54.0], [79.956299, 131.0], [80.964104, 256.0], [85.028297, 67.0], [95.049004, 61.0], [96.958801, 68.0], [109.028397, 59.0], [111.007599, 67.0], [113.023201, 108.0], [121.028702, 85.0], [122.0597, 48.0], [124.076202, 47.0], [125.023003, 48.0], [135.0439, 46.0], [136.076096, 90.0], [137.024002, 107.0], [137.059601, 83.0], [138.054703, 49.0], [139.038895, 186.0], [149.024002, 68.0], [160.074707, 45.0], [162.091202, 46.0], [163.039001, 121.0], [172.074905, 58.0], [179.034393, 108.0], [180.042007, 278.0], [181.050201, 586.0], [192.944199, 43.0], [198.092606, 52.0], [216.103607, 106.0], [216.139404, 83.0], [218.974503, 206.0], [229.588699, 45.0], [242.082901, 88.0], [242.119003, 44.0], [258.114502, 77.0], [260.095093, 102.0], [260.130493, 116.0], [286.108887, 164.0], [286.143707, 53.0], [303.150909, 56.0], [304.085297, 78.0], [304.119812, 999.0], [304.157898, 123.0], [330.101288, 216.0], [348.072205, 99.0], [348.114807, 450.0], [348.150696, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 404.2772 Da; putative annotation: N/A; putative formula: C21H40O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337448", "EXTRACTSCAN": "15909", "SCANS": "15909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9602020000-1af69b1dcadf58809856"}, "peaks": [[59.0131, 999.0], [61.715599, 164.0], [63.522999, 157.0], [71.013298, 404.0], [85.029198, 322.0], [89.024101, 366.0], [101.0243, 619.0], [113.024498, 391.0], [156.977997, 186.0], [162.289993, 206.0], [179.055496, 255.0], [267.1073, 184.0], [344.528595, 215.0], [375.275391, 447.0], [537.326904, 649.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 218.1516 Da; putative annotation: N/A; putative formula: C11H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:7712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337449", "EXTRACTSCAN": "15910", "SCANS": "15910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1009-6923000000-e89e3094946d592dcad0"}, "peaks": [[50.0098, 96.0], [50.6959, 102.0], [56.2033, 96.0], [56.648499, 122.0], [59.0117, 101.0], [59.013, 432.0], [71.013298, 452.0], [73.0289, 174.0], [82.4506, 121.0], [85.028999, 263.0], [89.0242, 481.0], [90.636497, 122.0], [91.122101, 117.0], [91.9142, 235.0], [95.050102, 180.0], [101.0242, 772.0], [104.257797, 108.0], [108.486, 110.0], [109.029503, 128.0], [112.207001, 154.0], [113.024399, 220.0], [119.034798, 178.0], [123.008598, 218.0], [125.024399, 374.0], [130.392197, 106.0], [153.030396, 131.0], [161.045502, 244.0], [169.013901, 999.0], [177.019302, 259.0], [183.763107, 128.0], [207.030396, 242.0], [211.222198, 145.0], [217.087708, 209.0], [240.822693, 130.0], [246.281006, 138.0], [264.027008, 158.0], [301.027588, 197.0], [307.028687, 335.0], [351.202515, 694.0], [352.20639, 174.0], [367.691711, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 229.0956 Da; putative annotation: N/A; putative formula: C11H19NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep2:scan:378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337450", "EXTRACTSCAN": "15911", "SCANS": "15911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4930200000-178ab4c8030e4ec4e1fa"}, "peaks": [[50.819801, 41.0], [53.483002, 37.0], [55.018101, 46.0], [56.1847, 35.0], [58.028999, 45.0], [59.012798, 238.0], [61.573898, 42.0], [71.012802, 82.0], [80.964401, 55.0], [83.012901, 103.0], [84.044701, 38.0], [85.028999, 50.0], [87.008102, 44.0], [88.167999, 37.0], [89.023399, 104.0], [95.3992, 35.0], [97.028801, 53.0], [98.023499, 33.0], [99.008202, 65.0], [99.887604, 36.0], [100.039398, 999.0], [101.023598, 373.0], [107.896698, 45.0], [112.039398, 175.0], [115.270302, 38.0], [119.034401, 259.0], [120.585197, 40.0], [124.039597, 84.0], [128.034897, 35.0], [137.454697, 38.0], [140.034607, 94.0], [142.050293, 195.0], [152.0345, 55.0], [154.050797, 59.0], [170.044601, 64.0], [200.056305, 47.0], [202.071594, 700.0], [219.958694, 68.0], [219.969193, 121.0], [225.008408, 46.0], [270.482788, 39.0], [288.284088, 45.0], [303.367798, 145.0], [405.126709, 69.0], [449.074707, 165.0], [449.115601, 454.0], [449.17691, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 294.0962 Da; putative annotation: N/A; putative formula: C22H15O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_35_P-SW-Pt-Inc_5__293:scan:648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337451", "EXTRACTSCAN": "15912", "SCANS": "15912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2902001021-65d690e92724c07545aa"}, "peaks": [[71.013496, 273.0], [85.029404, 202.0], [89.024803, 155.0], [110.466103, 117.0], [113.024803, 999.0], [118.685402, 120.0], [161.046005, 439.0], [179.0569, 253.0], [241.059097, 116.0], [341.1091, 345.0], [355.477905, 112.0], [365.998291, 121.0], [498.443115, 154.0], [503.159302, 150.0], [665.213806, 305.0], [740.187622, 144.0], [827.266418, 536.0], [959.311279, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 148.0529 Da; putative annotation: N/A; putative formula: C2H8N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-01:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337452", "EXTRACTSCAN": "15913", "SCANS": "15913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3920000000-e705664ae7b1aec332f4"}, "peaks": [[51.1548, 24.0], [51.242298, 24.0], [51.705299, 32.0], [53.891701, 23.0], [55.131302, 24.0], [57.974998, 38.0], [59.013302, 28.0], [63.098999, 24.0], [66.0327, 46.0], [66.034401, 639.0], [71.013397, 46.0], [72.045097, 37.0], [73.028999, 37.0], [85.029099, 131.0], [87.008598, 65.0], [91.913399, 57.0], [97.138702, 28.0], [102.9487, 213.0], [109.065903, 28.0], [110.024803, 861.0], [110.060997, 27.0], [111.028099, 33.0], [115.003601, 60.0], [118.033401, 39.0], [118.066399, 66.0], [127.076797, 51.0], [134.097794, 82.0], [142.066193, 999.0], [143.069595, 100.0], [146.938599, 200.0], [147.928299, 30.0], [166.087402, 31.0], [171.082001, 67.0], [175.6492, 28.0], [179.143997, 91.0], [190.928299, 45.0], [197.155106, 227.0], [206.4655, 33.0], [213.093903, 31.0], [213.149902, 177.0], [214.087402, 304.0], [215.034897, 34.0], [215.072403, 40.0], [215.091202, 56.0], [232.269196, 35.0], [257.176086, 72.0], [258.077515, 81.0], [258.114105, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:10945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337453", "EXTRACTSCAN": "15914", "SCANS": "15914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8935000000-ba263fa6afed8b63a54a"}, "peaks": [[50.3568, 105.0], [57.137901, 121.0], [58.790001, 111.0], [58.9062, 116.0], [59.2999, 130.0], [59.520699, 111.0], [65.6297, 130.0], [72.4496, 137.0], [73.942902, 126.0], [79.236198, 126.0], [83.049896, 651.0], [93.034203, 184.0], [102.193298, 140.0], [103.739098, 142.0], [109.029297, 424.0], [120.697998, 137.0], [121.029602, 305.0], [140.837204, 150.0], [144.592499, 134.0], [147.045105, 165.0], [159.166702, 176.0], [171.102203, 183.0], [174.955597, 152.0], [187.076706, 180.0], [203.071396, 179.0], [205.087494, 458.0], [213.088593, 144.0], [309.114105, 307.0], [355.119293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 133.0369 Da; putative annotation: N/A; putative formula: C4H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337454", "EXTRACTSCAN": "15915", "SCANS": "15915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3910000000-4fdbd284e4d27c10a5d3"}, "peaks": [[59.013599, 73.0], [59.0247, 17.0], [71.013702, 97.0], [72.016998, 17.0], [72.992996, 22.0], [73.029297, 100.0], [83.013702, 38.0], [83.971001, 15.0], [86.024597, 30.0], [87.008698, 18.0], [88.040298, 362.0], [89.0243, 195.0], [89.043701, 50.0], [90.027702, 29.0], [90.044502, 43.0], [91.028503, 23.0], [97.029404, 55.0], [98.0327, 18.0], [101.0243, 297.0], [102.027603, 54.0], [103.028702, 51.0], [113.0242, 63.0], [114.019501, 153.0], [115.0401, 31.0], [119.034897, 120.0], [120.038002, 20.0], [121.039398, 25.0], [130.062103, 299.0], [131.009903, 29.0], [131.065598, 48.0], [132.030106, 999.0], [132.066498, 194.0], [143.035599, 75.0], [144.038803, 28.0], [145.039398, 26.0], [149.044601, 18.0], [161.045395, 383.0], [162.048798, 114.0], [163.050003, 159.0], [179.055893, 201.0], [180.059494, 96.0], [181.060898, 109.0], [201.845901, 24.0], [221.066299, 140.0], [222.070297, 108.0], [223.070999, 139.0], [264.083588, 21.0], [265.082489, 31.0], [283.093292, 20.0], [343.124298, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 54.0104 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:5408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337455", "EXTRACTSCAN": "15916", "SCANS": "15916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-3900000000-ec3867fba2bf609f8786"}, "peaks": [[89.024002, 870.0], [89.038902, 32.0], [91.019798, 147.0], [108.018997, 534.0], [109.030502, 999.0], [119.052299, 261.0], [121.033501, 301.0], [123.043701, 114.0], [123.050301, 38.0], [153.017502, 593.0], [166.065598, 44.0], [167.032806, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run613:scan:2607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337456", "EXTRACTSCAN": "15917", "SCANS": "15917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg3-1920000000-218b8b39da12e97ebfc2"}, "peaks": [[54.8592, 35.0], [55.4217, 36.0], [57.2831, 31.0], [59.393799, 33.0], [69.0345, 215.0], [75.649101, 37.0], [82.380203, 29.0], [92.681099, 30.0], [93.0345, 458.0], [94.271103, 31.0], [97.029503, 241.0], [107.013901, 42.0], [108.021698, 707.0], [109.029503, 365.0], [118.966301, 634.0], [120.549896, 38.0], [121.029503, 180.0], [125.024399, 141.0], [135.008804, 267.0], [135.373001, 30.0], [137.024506, 862.0], [146.961197, 413.0], [149.024597, 96.0], [152.011505, 506.0], [156.683807, 33.0], [165.100693, 36.0], [170.203201, 35.0], [173.496597, 43.0], [173.503494, 61.0], [174.956207, 663.0], [177.781601, 33.0], [186.480698, 37.0], [195.554993, 35.0], [197.060806, 251.0], [198.069107, 57.0], [198.897507, 33.0], [199.077103, 43.0], [202.078796, 999.0], [202.095901, 202.0], [202.100601, 135.0], [215.071793, 63.0], [243.066299, 388.0], [243.196396, 36.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 644.3414 Da; putative annotation: N/A; putative formula: C35H53N2O5PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337457", "EXTRACTSCAN": "15918", "SCANS": "15918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-8911000000-d0407350190f99d25097"}, "peaks": [[57.483101, 47.0], [59.012798, 620.0], [71.012703, 412.0], [73.028397, 252.0], [75.0905, 38.0], [76.474098, 40.0], [82.213997, 40.0], [83.012703, 132.0], [85.028397, 107.0], [87.0075, 66.0], [89.0233, 425.0], [94.5439, 42.0], [97.028198, 130.0], [101.0233, 999.0], [103.038902, 63.0], [113.023399, 230.0], [115.038803, 129.0], [119.033798, 232.0], [125.023399, 51.0], [131.033997, 107.0], [143.033798, 249.0], [161.044403, 174.0], [163.060303, 144.0], [165.953201, 53.0], [179.054703, 73.0], [205.070999, 172.0], [212.474594, 47.0], [247.081802, 107.0], [257.129089, 132.0], [301.118988, 95.0], [303.5047, 230.0], [582.953613, 48.0], [598.241089, 57.0], [614.380371, 48.0], [659.33197, 59.0], [704.614929, 45.0], [805.385193, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-3-chlorobiphenyl (delta mass: 66.0187 Da; putative annotation: N/A; putative formula: C3H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE90_503:scan:7766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337458", "EXTRACTSCAN": "15919", "SCANS": "15919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-9400000000-714aa7e80fa4fd30da95"}, "peaks": [[51.269001, 29.0], [58.951302, 28.0], [60.974499, 26.0], [62.0159, 40.0], [62.963699, 48.0], [63.023602, 184.0], [65.0028, 999.0], [65.039398, 62.0], [73.008003, 178.0], [75.024002, 91.0], [77.003098, 40.0], [77.116203, 29.0], [88.031799, 34.0], [89.003197, 193.0], [89.039597, 226.0], [91.0187, 688.0], [93.034698, 56.0], [101.039902, 55.0], [113.039803, 167.0], [117.034698, 243.0], [120.207497, 29.0], [125.0401, 46.0], [130.782196, 35.0], [136.031494, 35.0], [137.039902, 198.0], [139.056, 68.0], [141.0354, 82.0], [145.459305, 33.0], [154.042603, 72.0], [165.035004, 101.0], [167.0504, 51.0], [182.037796, 228.0], [193.028397, 36.0], [195.045303, 62.0], [224.837906, 33.0], [239.569901, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Silydianin (delta mass: 67.9883 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337459", "EXTRACTSCAN": "15920", "SCANS": "15920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0901100000-533f8026c49581cc76bd"}, "peaks": [[50.7369, 40.0], [51.8484, 47.0], [75.692802, 53.0], [82.598999, 60.0], [91.865799, 76.0], [125.023201, 417.0], [151.002808, 876.0], [152.010696, 142.0], [169.013504, 245.0], [171.986694, 67.0], [178.998001, 999.0], [181.013199, 109.0], [233.046204, 73.0], [301.035095, 381.0], [323.018005, 89.0], [424.639709, 63.0], [453.121094, 93.0], [481.11441, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 378.1315 Da; putative annotation: N/A; putative formula: C19H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096893_n:scan:689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337460", "EXTRACTSCAN": "15921", "SCANS": "15921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9643000000-d8ce45e57a615a7f8229"}, "peaks": [[51.515999, 117.0], [55.964298, 144.0], [59.012199, 354.0], [63.800301, 134.0], [71.012199, 381.0], [72.177101, 137.0], [89.023003, 999.0], [89.027603, 178.0], [101.022903, 222.0], [105.908302, 160.0], [113.023598, 424.0], [119.033401, 435.0], [143.033997, 165.0], [172.039795, 161.0], [179.054703, 214.0], [201.998703, 204.0], [216.944794, 233.0], [242.714203, 202.0], [286.085785, 373.0], [289.070587, 248.0], [300.099792, 264.0], [301.10849, 641.0], [415.065186, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RESORCINOL MONOACETATE (delta mass: 38.0349 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6C:scan:324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337461", "EXTRACTSCAN": "15922", "SCANS": "15922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-7f43239b161d7e3f7d79"}, "peaks": [[53.7761, 15.0], [59.3857, 15.0], [62.328602, 18.0], [64.093803, 16.0], [65.385696, 18.0], [66.880997, 17.0], [67.454803, 17.0], [72.492699, 16.0], [76.129501, 18.0], [78.449402, 19.0], [89.882301, 19.0], [91.0186, 92.0], [98.464203, 18.0], [103.2799, 17.0], [105.2117, 17.0], [107.049599, 26.0], [109.029297, 177.0], [117.052902, 17.0], [119.032898, 19.0], [126.4636, 17.0], [130.065704, 21.0], [131.069305, 87.0], [135.008606, 107.0], [146.060699, 44.0], [147.064102, 192.0], [148.040298, 17.0], [149.234497, 19.0], [151.039795, 999.0], [153.019302, 20.0], [153.044601, 17.0], [160.039795, 33.0], [161.043503, 368.0], [173.460205, 87.0], [175.554199, 19.0], [189.075195, 128.0], [189.236298, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 144.0396 Da; putative annotation: N/A; putative formula: C2H4N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337462", "EXTRACTSCAN": "15923", "SCANS": "15923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9600000000-45b3bc967f7a79b207bf"}, "peaks": [[50.2104, 243.0], [54.355202, 199.0], [55.379799, 200.0], [57.604401, 222.0], [58.071899, 220.0], [59.012299, 887.0], [64.061203, 237.0], [66.042198, 216.0], [71.012398, 515.0], [72.991699, 811.0], [75.007103, 284.0], [85.027802, 807.0], [89.023003, 360.0], [91.794701, 278.0], [103.002602, 273.0], [113.022797, 999.0], [114.026199, 539.0], [117.052299, 250.0], [128.019806, 262.0], [155.3741, 263.0], [191.0746, 255.0], [193.034195, 539.0], [197.143997, 275.0], [254.226593, 235.0], [337.150604, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 480.3084 Da; putative annotation: N/A; putative formula: C27H44O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:13239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337463", "EXTRACTSCAN": "15924", "SCANS": "15924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-622ac66691481e6d824f"}, "peaks": [[50.191299, 15.0], [56.892399, 21.0], [59.013302, 191.0], [59.387402, 19.0], [62.451199, 20.0], [65.613197, 18.0], [69.351601, 23.0], [69.829498, 23.0], [71.013496, 182.0], [87.9813, 19.0], [89.0243, 364.0], [89.540497, 21.0], [99.606102, 22.0], [101.0243, 171.0], [105.606598, 25.0], [112.981796, 42.0], [112.985802, 999.0], [112.9888, 13.0], [113.024498, 62.0], [113.989098, 40.0], [114.989899, 39.0], [116.928802, 44.0], [119.035103, 70.0], [119.159897, 21.0], [126.446297, 22.0], [131.035004, 226.0], [143.035095, 37.0], [149.045593, 145.0], [179.056396, 44.0], [191.056198, 124.0], [201.9561, 22.0], [217.400894, 22.0], [287.158203, 28.0], [330.955505, 23.0], [358.525909, 25.0], [397.818207, 29.0], [548.46228, 26.0], [567.892212, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 274.1778 Da; putative annotation: N/A; putative formula: C14H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337464", "EXTRACTSCAN": "15925", "SCANS": "15925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-9830000000-1de2539074da2f2d1e9f"}, "peaks": [[56.385601, 62.0], [56.591801, 78.0], [59.013901, 999.0], [59.5989, 74.0], [60.2798, 68.0], [62.690399, 62.0], [64.007103, 68.0], [66.6549, 65.0], [71.013901, 495.0], [73.029404, 167.0], [83.050003, 101.0], [85.029602, 236.0], [89.024399, 189.0], [91.4589, 329.0], [91.465103, 168.0], [101.024597, 339.0], [109.016998, 73.0], [113.024696, 166.0], [119.035202, 86.0], [137.025208, 100.0], [151.112595, 181.0], [161.045502, 164.0], [165.092194, 893.0], [172.509796, 97.0], [179.107697, 760.0], [183.258408, 96.0], [193.545807, 103.0], [204.273605, 126.0], [207.103394, 597.0], [291.182587, 578.0], [328.752991, 97.0], [335.135315, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 188.081 Da; putative annotation: N/A; putative formula: C8H8N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337465", "EXTRACTSCAN": "15926", "SCANS": "15926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9213000000-6fdb24c09e8a59efe598"}, "peaks": [[50.164001, 45.0], [50.8274, 46.0], [51.036301, 43.0], [55.0187, 90.0], [55.7005, 57.0], [57.034599, 173.0], [59.011501, 73.0], [59.013901, 794.0], [66.805397, 48.0], [70.893997, 62.0], [71.013901, 999.0], [73.029602, 267.0], [73.153, 60.0], [78.959099, 143.0], [83.013901, 140.0], [85.029602, 542.0], [89.024399, 211.0], [91.462502, 80.0], [95.195503, 64.0], [96.123497, 59.0], [96.8992, 59.0], [101.024597, 71.0], [113.024498, 257.0], [113.031998, 57.0], [121.102402, 123.0], [131.035004, 157.0], [151.650894, 71.0], [163.076599, 121.0], [181.550705, 62.0], [185.058807, 95.0], [187.0746, 275.0], [203.068497, 74.0], [205.084702, 681.0], [247.096893, 78.0], [315.145386, 924.0], [337.127106, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 138.0681 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337466", "EXTRACTSCAN": "15927", "SCANS": "15927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9722000000-a0d967a624f477b07b65"}, "peaks": [[57.033501, 470.0], [59.012798, 592.0], [71.012703, 219.0], [72.992203, 280.0], [73.028702, 360.0], [75.007698, 127.0], [80.445099, 90.0], [80.672897, 116.0], [83.0494, 299.0], [85.028503, 259.0], [87.007698, 999.0], [97.028702, 273.0], [97.065002, 397.0], [99.044296, 242.0], [107.048897, 175.0], [109.028999, 104.0], [109.064796, 136.0], [111.007698, 150.0], [111.043999, 200.0], [111.0802, 109.0], [113.023903, 143.0], [113.0597, 168.0], [115.039703, 93.0], [123.080498, 202.0], [124.394501, 106.0], [125.059998, 206.0], [127.039398, 297.0], [129.018799, 126.0], [137.059799, 200.0], [137.096603, 142.0], [139.075607, 253.0], [143.035294, 114.0], [151.075806, 226.0], [153.091599, 117.0], [161.462601, 95.0], [165.091705, 148.0], [167.070007, 135.0], [168.997498, 93.0], [183.102402, 134.0], [193.119797, 87.0], [209.118896, 112.0], [219.106598, 611.0], [253.106506, 164.0], [257.151215, 329.0], [271.118988, 263.0], [303.159607, 133.0], [315.070404, 210.0], [315.107788, 658.0], [315.146301, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 50.9439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085632:QExHF03_HPLC_0000227:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337467", "EXTRACTSCAN": "15928", "SCANS": "15928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-4900000000-813ea9288afe193f95d9"}, "peaks": [[59.0135, 362.0], [71.013702, 353.0], [87.008797, 53.0], [89.024597, 937.0], [92.928101, 634.0], [94.925301, 570.0], [101.024498, 239.0], [102.956902, 195.0], [103.920403, 518.0], [111.008904, 343.0], [113.024597, 171.0], [119.035004, 492.0], [122.894302, 999.0], [124.891403, 307.0], [143.035095, 54.0], [148.983505, 129.0], [161.003799, 71.0], [166.949402, 170.0], [167.021194, 358.0], [179.056305, 258.0], [184.960205, 72.0], [188.998795, 975.0], [190.994003, 54.0], [208.634201, 420.0], [208.643707, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 96.035 Da; putative annotation: N/A; putative formula: C9H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:2949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337468", "EXTRACTSCAN": "15929", "SCANS": "15929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3912000000-f5a798b3731c85e07687"}, "peaks": [[78.959702, 420.0], [96.970398, 89.0], [107.036598, 94.0], [110.037003, 29.0], [120.970497, 20.0], [134.047195, 999.0], [144.079407, 44.0], [145.014496, 16.0], [158.924301, 46.0], [174.979095, 24.0], [192.998001, 32.0], [210.999496, 264.0], [227.116806, 14.0], [304.03949, 166.0], [322.045807, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 16.1425 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_3-neg_2ndbatch:scan:15420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337469", "EXTRACTSCAN": "15930", "SCANS": "15930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7i-0139000000-f5c2d11194614f8e466c"}, "peaks": [[158.879196, 41.0], [191.9151, 69.0], [199.158096, 282.0], [210.968201, 90.0], [237.111893, 123.0], [237.906906, 218.0], [242.013, 186.0], [245.185593, 25.0], [247.3013, 37.0], [248.213196, 85.0], [249.099106, 135.0], [270.096802, 25.0], [287.165894, 104.0], [294.009308, 102.0], [299.164795, 58.0], [315.1138, 38.0], [316.153687, 39.0], [316.783813, 40.0], [328.975708, 153.0], [329.910187, 74.0], [331.061401, 222.0], [332.270905, 303.0], [335.119293, 139.0], [343.11499, 55.0], [347.135406, 90.0], [358.363892, 50.0], [359.148712, 999.0], [360.295807, 35.0], [374.370392, 283.0], [375.294495, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 40.0 eV (delta mass: 136.1265 Da; putative annotation: N/A; putative formula: C10H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:8762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337470", "EXTRACTSCAN": "15931", "SCANS": "15931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-6913000000-6a1918167c13623a1703"}, "peaks": [[51.9212, 249.0], [59.0131, 946.0], [70.973701, 252.0], [71.013397, 604.0], [77.306396, 294.0], [89.0242, 999.0], [91.912498, 401.0], [92.025902, 286.0], [100.342598, 281.0], [100.872002, 302.0], [101.0243, 601.0], [102.313202, 377.0], [113.024498, 388.0], [116.817902, 271.0], [125.024399, 397.0], [134.543106, 299.0], [137.024597, 575.0], [165.829407, 277.0], [169.014404, 905.0], [179.055496, 359.0], [185.159103, 321.0], [185.363693, 326.0], [200.586899, 315.0], [212.018097, 336.0], [241.421707, 322.0], [301.03479, 351.0], [302.039093, 901.0], [303.039703, 562.0], [343.117615, 358.0], [449.712006, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 35.2011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000795:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337471", "EXTRACTSCAN": "15932", "SCANS": "15932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4249000000-1e2b0ce71a786590d68e"}, "peaks": [[59.012501, 371.0], [60.0158, 19.0], [60.049301, 13.0], [61.987, 105.0], [62.209301, 13.0], [69.560997, 13.0], [71.012497, 50.0], [76.821899, 12.0], [77.443199, 16.0], [79.473999, 13.0], [84.989098, 20.0], [89.023003, 50.0], [89.151802, 13.0], [91.244698, 12.0], [92.926804, 20.0], [94.923798, 97.0], [97.219002, 13.0], [101.023102, 54.0], [112.661301, 12.0], [114.055099, 73.0], [114.366501, 14.0], [119.0336, 28.0], [135.186707, 13.0], [143.034195, 15.0], [152.883194, 13.0], [154.880203, 15.0], [161.044098, 16.0], [171.674393, 13.0], [178.327499, 12.0], [179.054703, 154.0], [212.839706, 87.0], [213.166901, 20.0], [213.175705, 19.0], [215.033295, 172.0], [233.948395, 12.0], [255.232193, 206.0], [280.235413, 20.0], [282.250702, 52.0], [283.265411, 19.0], [284.268494, 126.0], [294.182098, 127.0], [340.237915, 165.0], [340.2854, 129.0], [341.108795, 999.0], [341.126404, 15.0], [376.179108, 23.0], [376.224091, 21.0], [376.251709, 100.0], [376.286285, 62.0], [376.303589, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 238.0742 Da; putative annotation: N/A; putative formula: C14H10N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_GG7_01_8243:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337472", "EXTRACTSCAN": "15933", "SCANS": "15933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-0619000000-d8206df88c8e3ecffd64"}, "peaks": [[96.022003, 18.0], [101.028397, 21.0], [123.0457, 27.0], [150.030899, 81.0], [151.034195, 30.0], [165.057205, 62.0], [174.025406, 34.0], [176.047302, 78.0], [178.830704, 18.0], [179.069504, 31.0], [183.197906, 32.0], [191.069901, 881.0], [192.070602, 21.0], [195.0625, 168.0], [209.082306, 195.0], [269.074188, 13.0], [279.163696, 22.0], [282.102203, 30.0], [295.01001, 18.0], [297.111908, 129.0], [297.216797, 27.0], [315.127106, 78.0], [327.119995, 221.0], [327.248413, 20.0], [329.910004, 19.0], [343.947693, 40.0], [345.133911, 999.0], [345.187988, 36.0], [346.14151, 24.0], [357.144592, 47.0], [372.137909, 31.0], [375.145905, 596.0], [507.217987, 11.0], [537.191895, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 413.1376 Da; putative annotation: N/A; putative formula: C24H19N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337473", "EXTRACTSCAN": "15934", "SCANS": "15934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-2ed0e74d9f84d835828f"}, "peaks": [[59.012402, 24.0], [63.272701, 11.0], [71.012299, 152.0], [72.817497, 11.0], [73.028, 102.0], [85.028, 115.0], [87.007401, 14.0], [89.023102, 130.0], [92.659798, 54.0], [98.626701, 12.0], [101.023102, 404.0], [113.023201, 291.0], [131.024307, 24.0], [131.033997, 635.0], [147.065399, 351.0], [148.030594, 18.0], [148.042801, 999.0], [148.054901, 14.0], [148.068298, 91.0], [149.044601, 82.0], [180.033295, 24.0], [191.055695, 98.0], [203.055695, 62.0], [245.067093, 17.0], [263.078186, 310.0], [305.500793, 13.0], [323.100311, 47.0], [335.096405, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 117.9559 Da; putative annotation: N/A; putative formula: C3H4O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:3981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337474", "EXTRACTSCAN": "15935", "SCANS": "15935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fu-5980000000-aad2ec14a3986ec04da0"}, "peaks": [[59.009102, 25.0], [59.012299, 465.0], [60.015598, 66.0], [71.012398, 44.0], [71.023201, 31.0], [72.9916, 26.0], [75.007202, 181.0], [78.957603, 46.0], [78.975502, 140.0], [79.955803, 26.0], [85.028, 333.0], [87.007103, 42.0], [89.022697, 45.0], [95.012199, 132.0], [99.007004, 148.0], [102.054199, 47.0], [103.0019, 64.0], [113.022697, 999.0], [113.07, 41.0], [115.001701, 30.0], [115.027, 34.0], [116.926903, 173.0], [117.017197, 79.0], [124.005302, 64.0], [128.033401, 167.0], [129.017197, 50.0], [145.096298, 94.0], [146.022995, 121.0], [153.014999, 86.0], [157.012604, 48.0], [164.036102, 105.0], [164.069901, 321.0], [168.007996, 67.0], [173.9552, 31.0], [175.023102, 261.0], [197.121704, 25.0], [207.964493, 26.0], [210.906799, 35.0], [210.974197, 177.0], [211.998001, 42.0], [231.111694, 42.0], [232.968307, 70.0], [249.121902, 381.0], [255.007996, 453.0], [257.012085, 36.0], [275.101013, 301.0], [292.981903, 490.0], [293.076599, 31.0], [293.112213, 430.0], [293.1474, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorobenzophenone (delta mass: 87.9794 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337475", "EXTRACTSCAN": "15936", "SCANS": "15936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi0-2970000000-2207d65e8ab6dec219a5"}, "peaks": [[63.0233, 49.0], [65.002701, 250.0], [83.013702, 123.0], [84.992599, 44.0], [89.039299, 61.0], [95.013702, 484.0], [107.013802, 204.0], [112.987999, 129.0], [115.055199, 78.0], [119.050102, 327.0], [121.029503, 65.0], [123.008904, 104.0], [123.045403, 41.0], [125.024696, 79.0], [125.996002, 46.0], [133.029404, 189.0], [135.008804, 105.0], [143.050003, 107.0], [145.029495, 133.0], [151.003799, 420.0], [152.011307, 42.0], [156.006104, 69.0], [157.065796, 44.0], [159.044907, 200.0], [161.024994, 47.0], [163.004593, 35.0], [163.039902, 68.0], [167.035202, 45.0], [175.039597, 42.0], [177.019302, 787.0], [183.044907, 43.0], [185.061096, 107.0], [187.0401, 132.0], [188.047897, 540.0], [189.019104, 46.0], [201.055405, 45.0], [201.0923, 80.0], [203.035004, 349.0], [203.071396, 323.0], [205.0513, 50.0], [211.040497, 41.0], [227.0354, 53.0], [229.050598, 999.0], [231.029602, 237.0], [245.081696, 124.0], [255.029099, 48.0], [273.040497, 548.0], [273.076508, 631.0], [317.066315, 199.0], [317.159485, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 66.0319 Da; putative annotation: N/A; putative formula: C2H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F2D_neg:scan:2733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337476", "EXTRACTSCAN": "15937", "SCANS": "15937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0259000000-b00d2aaf1df85ff808a4"}, "peaks": [[85.064796, 60.0], [87.044098, 32.0], [95.049103, 25.0], [111.044098, 55.0], [111.080597, 16.0], [112.984398, 35.0], [113.0597, 71.0], [125.059898, 42.0], [133.064896, 47.0], [135.080399, 31.0], [148.052505, 21.0], [149.096497, 31.0], [150.067902, 71.0], [163.075699, 95.0], [165.127808, 21.0], [172.052307, 27.0], [173.060394, 62.0], [190.099304, 31.0], [191.107605, 15.0], [203.143204, 67.0], [204.115601, 37.0], [205.122299, 28.0], [205.158798, 21.0], [209.118195, 21.0], [221.117599, 56.0], [235.097595, 20.0], [239.128998, 16.0], [241.159393, 87.0], [245.190796, 22.0], [249.150101, 28.0], [251.144394, 18.0], [254.130493, 21.0], [255.175598, 29.0], [269.154785, 243.0], [270.157898, 41.0], [273.186096, 375.0], [274.190002, 83.0], [291.196899, 17.0], [299.165405, 37.0], [313.144592, 999.0], [314.148102, 164.0], [317.175812, 106.0], [318.178101, 21.0], [319.190002, 17.0], [333.207214, 202.0], [334.210785, 50.0], [335.182709, 26.0], [361.165894, 149.0], [362.169586, 34.0], [379.175201, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 146.0502 Da; putative annotation: N/A; putative formula: C6H11O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:4683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337477", "EXTRACTSCAN": "15938", "SCANS": "15938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8902000000-4cd6bb5fcf176cfaa049"}, "peaks": [[56.992199, 38.0], [73.029099, 150.0], [73.191704, 46.0], [75.012299, 336.0], [77.028, 194.0], [84.141602, 59.0], [88.8395, 45.0], [89.334702, 52.0], [91.642303, 45.0], [91.923302, 41.0], [93.034401, 282.0], [95.934898, 52.0], [98.659103, 44.0], [99.008598, 44.0], [99.044701, 62.0], [109.040298, 50.0], [111.045197, 72.0], [123.061501, 999.0], [136.132202, 46.0], [137.024506, 165.0], [173.0457, 315.0], [222.818207, 55.0], [250.085098, 57.0], [303.850494, 58.0], [319.095306, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-11,12-dihydroindolo[2,3-a]carbazole (delta mass: 80.98 Da; putative annotation: N/A; putative formula: C2H-1N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060055:scan:1134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337478", "EXTRACTSCAN": "15939", "SCANS": "15939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0191000000-b5a640d582ec218af45d"}, "peaks": [[138.032104, 43.0], [153.055496, 111.0], [154.058899, 10.0], [169.050293, 10.0], [237.076401, 37.0], [254.079193, 146.0], [255.082596, 22.0], [269.102692, 999.0], [270.105896, 144.0], [285.097504, 55.0], [334.035797, 155.0], [335.039093, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 796.3122 Da; putative annotation: N/A; putative formula: C47H40N8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.368000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337479", "EXTRACTSCAN": "15940", "SCANS": "15940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9421000002-e61c49be99e217528422"}, "peaks": [[53.383701, 183.0], [58.508301, 200.0], [59.013, 999.0], [71.013199, 574.0], [73.028999, 227.0], [85.028702, 308.0], [89.024002, 578.0], [101.0243, 746.0], [119.034897, 464.0], [179.055801, 436.0], [221.067093, 535.0], [276.72699, 297.0], [364.873199, 255.0], [366.782593, 283.0], [939.382324, 822.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 203.0553 Da; putative annotation: N/A; putative formula: C7H13N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Controlos:scan:718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337480", "EXTRACTSCAN": "15941", "SCANS": "15941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-5ad254b89241eeafbea7"}, "peaks": [[72.008904, 206.0], [74.611298, 31.0], [93.033897, 154.0], [107.049698, 158.0], [107.225304, 30.0], [119.050102, 469.0], [134.987503, 31.0], [136.201508, 28.0], [163.039795, 502.0], [180.066406, 999.0], [194.217697, 30.0], [202.047394, 221.0], [220.058304, 34.0], [244.825607, 32.0], [297.684601, 32.0], [349.449188, 32.0], [383.122589, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_29b_NEG:scan:943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337481", "EXTRACTSCAN": "15942", "SCANS": "15942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-e526a353b0ebe0c46f8a"}, "peaks": [[120.044601, 335.0], [136.076096, 11.0], [138.055405, 10.0], [140.070496, 37.0], [148.039597, 999.0], [152.070908, 10.0], [180.066498, 11.0], [192.029694, 444.0], [224.001495, 10.0], [224.056107, 20.0], [224.093307, 17.0], [232.027695, 19.0], [236.020203, 30.0], [268.0466, 320.0], [268.084503, 25.0], [268.119812, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 60.0206 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_30_st2a_FR_1h_5ul_ddms2:scan:3698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337482", "EXTRACTSCAN": "15943", "SCANS": "15943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8910000000-4641cb19e4ec69d28844"}, "peaks": [[50.5257, 20.0], [56.4888, 25.0], [59.012699, 584.0], [67.6157, 22.0], [71.012703, 272.0], [71.497299, 24.0], [72.207802, 19.0], [73.006302, 22.0], [73.205704, 20.0], [75.814598, 21.0], [85.028297, 28.0], [87.007698, 32.0], [87.970596, 20.0], [89.023201, 259.0], [91.054199, 48.0], [92.855499, 21.0], [97.700302, 23.0], [101.023201, 93.0], [108.141899, 20.0], [109.240196, 22.0], [109.359703, 21.0], [109.560898, 19.0], [113.023201, 66.0], [113.611099, 24.0], [119.033798, 59.0], [122.869003, 20.0], [129.2547, 24.0], [135.044006, 999.0], [137.0233, 72.0], [137.716995, 21.0], [141.473907, 25.0], [165.018005, 35.0], [179.054993, 83.0], [208.975403, 53.0], [220.374496, 33.0], [225.007095, 47.0], [225.024704, 39.0], [225.112595, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 524.1711 Da; putative annotation: N/A; putative formula: C38H24N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:4845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337483", "EXTRACTSCAN": "15944", "SCANS": "15944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9470004000-3c0f52b5790982dd4102"}, "peaks": [[58.005402, 47.0], [59.013199, 227.0], [71.013298, 322.0], [72.992599, 73.0], [83.013702, 23.0], [85.029198, 63.0], [87.0084, 32.0], [89.0242, 327.0], [95.013802, 32.0], [101.024399, 229.0], [113.024498, 144.0], [119.034897, 117.0], [133.050507, 46.0], [173.042603, 12.0], [295.103302, 999.0], [317.086609, 29.0], [613.195923, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 418.3834 Da; putative annotation: N/A; putative formula: C27H51N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC24_MSMS_150_650:scan:2908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337484", "EXTRACTSCAN": "15945", "SCANS": "15945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9300500000-0058c6b18379c3660191"}, "peaks": [[53.789299, 28.0], [55.018002, 176.0], [59.010799, 24.0], [59.013, 329.0], [68.994904, 63.0], [71.013199, 292.0], [72.992599, 49.0], [75.008102, 175.0], [76.933998, 29.0], [85.029099, 510.0], [87.008499, 80.0], [93.919098, 53.0], [95.013397, 156.0], [99.008301, 281.0], [103.0037, 38.0], [107.451202, 33.0], [112.986099, 74.0], [113.024696, 509.0], [115.003799, 33.0], [117.019501, 132.0], [120.3153, 36.0], [129.020294, 53.0], [175.024399, 46.0], [276.90921, 43.0], [344.897186, 50.0], [355.147308, 37.0], [361.34201, 37.0], [417.374207, 999.0], [417.427887, 48.0], [418.37561, 287.0], [464.939392, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PS 38:5 (delta mass: 779.5478 Da; putative annotation: N/A; putative formula: C48H65N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1588.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC28_MSMS_950_2000:scan:3011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337485", "EXTRACTSCAN": "15946", "SCANS": "15946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0130000290-fb5c86b7714969a4305c"}, "peaks": [[152.995895, 159.0], [255.2332, 30.0], [277.216492, 14.0], [281.249207, 52.0], [283.264404, 390.0], [284.268005, 31.0], [301.21759, 35.0], [419.258514, 92.0], [437.268799, 24.0], [712.497314, 12.0], [721.482483, 296.0], [722.488892, 65.0], [762.50592, 11.0], [764.523499, 11.0], [780.469482, 13.0], [781.48407, 14.0], [806.504089, 11.0], [807.499573, 11.0], [808.515015, 999.0], [809.518616, 246.0], [831.505371, 15.0], [859.540283, 14.0], [871.545471, 13.0], [872.540527, 14.0], [873.553589, 10.0], [1588.076172, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 324.0844 Da; putative annotation: N/A; putative formula: C15H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:3093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337486", "EXTRACTSCAN": "15947", "SCANS": "15947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0901010000-be5ef27054b53eab64bd"}, "peaks": [[59.013199, 86.0], [71.013397, 17.0], [89.0242, 10.0], [101.0243, 11.0], [109.029701, 46.0], [109.066002, 23.0], [119.0504, 25.0], [121.029198, 38.0], [132.022003, 13.0], [133.029495, 329.0], [134.037292, 10.0], [135.045303, 153.0], [137.060898, 245.0], [161.024506, 999.0], [179.035004, 53.0], [179.056107, 14.0], [181.050797, 342.0], [323.077301, 97.0], [343.103394, 216.0], [505.135803, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyclopropyl-1H-indole (delta mass: 191.9359 Da; putative annotation: N/A; putative formula: C4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_506:scan:7199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337487", "EXTRACTSCAN": "15948", "SCANS": "15948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-83211976567216878314"}, "peaks": [[52.1604, 41.0], [56.5453, 37.0], [56.875301, 43.0], [73.029099, 44.0], [84.359299, 38.0], [106.597099, 44.0], [130.066299, 208.0], [140.0504, 53.0], [142.066605, 106.0], [154.066101, 113.0], [155.073898, 62.0], [156.082001, 999.0], [176.707001, 43.0], [328.370605, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI(16:1_18:1) - [3-[hexadec-9-enoyloxy]-2-[octadec-11-enoyloxy]propoxy]({[2.3.4.5.6-pentahydroxycyclohexyl]oxy})phosphinic acid (delta mass: 426.0651 Da; putative annotation: N/A; putative formula: C17H19N2O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1259.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:11112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337488", "EXTRACTSCAN": "15949", "SCANS": "15949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2090110080-179c886a06dfaff61dd4"}, "peaks": [[92.217102, 183.0], [92.616798, 59.0], [173.110107, 50.0], [173.170593, 48.0], [222.999207, 67.0], [241.008698, 269.0], [253.214905, 282.0], [281.245087, 392.0], [306.054108, 65.0], [417.236115, 174.0], [579.288574, 184.0], [833.513184, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 470.34 Da; putative annotation: N/A; putative formula: C30H46O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096889_n:scan:2102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337489", "EXTRACTSCAN": "15950", "SCANS": "15950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9723001000-7f5c249b1b779ce02699"}, "peaks": [[59.012402, 495.0], [71.012398, 447.0], [74.173302, 174.0], [75.808601, 209.0], [79.083199, 186.0], [88.988899, 219.0], [89.022903, 985.0], [100.506401, 220.0], [101.023102, 358.0], [113.023201, 545.0], [119.033401, 252.0], [131.033997, 237.0], [151.888901, 235.0], [179.055405, 327.0], [258.162598, 242.0], [268.865112, 206.0], [297.242004, 237.0], [339.201294, 999.0], [649.408508, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 178.0632 Da; putative annotation: N/A; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:3766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337490", "EXTRACTSCAN": "15951", "SCANS": "15951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbm-9710000000-ea21564cd385561b92d7"}, "peaks": [[54.960999, 144.0], [57.0331, 185.0], [59.012501, 803.0], [65.205002, 138.0], [66.5439, 166.0], [66.547699, 175.0], [71.012497, 437.0], [72.991699, 582.0], [79.711998, 153.0], [85.028099, 647.0], [91.025703, 153.0], [91.8041, 196.0], [92.251297, 151.0], [95.012497, 158.0], [99.007301, 269.0], [104.640503, 168.0], [106.2752, 157.0], [113.023102, 999.0], [126.212196, 170.0], [129.018097, 164.0], [142.524704, 164.0], [150.135605, 171.0], [151.075394, 592.0], [164.869095, 191.0], [193.034393, 485.0], [198.095001, 170.0], [247.096405, 261.0], [291.087402, 344.0], [314.557007, 171.0], [369.866699, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 57.9949 Da; putative annotation: N/A; putative formula: C4H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337491", "EXTRACTSCAN": "15952", "SCANS": "15952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9240000000-95aa70efb9751dbffc1a"}, "peaks": [[50.819099, 77.0], [51.5588, 72.0], [53.347099, 68.0], [57.033199, 83.0], [59.012501, 431.0], [67.251099, 72.0], [71.012398, 327.0], [72.9916, 193.0], [73.028198, 90.0], [75.007301, 248.0], [85.028297, 586.0], [87.007401, 312.0], [89.023003, 162.0], [95.012604, 146.0], [99.007401, 280.0], [99.408897, 83.0], [103.002403, 129.0], [113.023102, 521.0], [173.045197, 91.0], [188.164093, 97.0], [205.086197, 999.0], [249.077301, 359.0], [249.112595, 126.0], [304.976105, 89.0], [344.144989, 96.0], [347.096191, 84.0], [401.435699, 106.0], [405.116791, 107.0], [425.101105, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 648.213 Da; putative annotation: N/A; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:4031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337492", "EXTRACTSCAN": "15953", "SCANS": "15953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0001013559-1034aa805257bf261a4f"}, "peaks": [[161.044998, 117.0], [305.084198, 58.0], [323.098114, 119.0], [341.111389, 109.0], [425.129303, 129.0], [503.1521, 83.0], [545.176392, 138.0], [587.183289, 116.0], [605.208679, 109.0], [665.217773, 495.0], [707.226318, 530.0], [749.23468, 323.0], [767.252808, 153.0], [827.270386, 436.0], [869.279785, 479.0], [887.272827, 66.0], [911.257812, 45.0], [929.296875, 90.0], [979.433899, 116.0], [989.251709, 81.0], [989.320312, 999.0], [989.367798, 267.0], [989.41571, 46.0], [989.799683, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 218.0205 Da; putative annotation: N/A; putative formula: C5H7N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337493", "EXTRACTSCAN": "15954", "SCANS": "15954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-5910000000-d90ca87b0a43ae4810e4"}, "peaks": [[55.0243, 76.0], [57.0364, 51.0], [59.0149, 124.0], [59.028099, 104.0], [71.016602, 307.0], [71.038399, 29.0], [72.011398, 209.0], [73.006104, 44.0], [73.034401, 58.0], [85.030502, 219.0], [87.005203, 63.0], [87.010696, 261.0], [89.024498, 128.0], [95.012901, 33.0], [98.949898, 161.0], [99.004601, 211.0], [100.041298, 102.0], [101.017303, 34.0], [101.024101, 162.0], [113.024597, 180.0], [113.035698, 81.0], [123.011803, 19.0], [125.025803, 247.0], [131.030899, 19.0], [131.057495, 78.0], [141.018402, 212.0], [143.031799, 41.0], [161.0457, 999.0], [162.050095, 87.0], [164.999695, 44.0], [165.007904, 66.0], [171.003799, 67.0], [179.054596, 601.0], [183.014893, 333.0], [185.015106, 173.0], [195.052399, 107.0], [217.010101, 38.0], [217.019196, 75.0], [220.994293, 25.0], [236.861206, 157.0], [259.028687, 205.0], [287.005615, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 214.8474 Da; putative annotation: N/A; putative formula: C2HNO-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.904000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337494", "EXTRACTSCAN": "15955", "SCANS": "15955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-9610000000-bd46ec233901a7646e9b"}, "peaks": [[55.022701, 49.0], [55.063999, 64.0], [57.037601, 999.0], [59.015999, 673.0], [59.029099, 14.0], [59.048401, 18.0], [59.065701, 19.0], [71.0158, 397.0], [73.028801, 149.0], [73.035301, 31.0], [75.007401, 63.0], [85.030098, 183.0], [85.044998, 78.0], [89.026199, 170.0], [95.013397, 94.0], [97.029602, 36.0], [99.008202, 252.0], [99.044899, 452.0], [99.060303, 36.0], [101.025002, 639.0], [101.054199, 78.0], [103.036697, 12.0], [112.019402, 25.0], [113.0252, 489.0], [119.034798, 119.0], [125.022797, 396.0], [143.0354, 108.0], [159.032806, 144.0], [161.044495, 674.0], [251.114105, 836.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 260.1257 Da; putative annotation: N/A; putative formula: C12H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337495", "EXTRACTSCAN": "15956", "SCANS": "15956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9500000000-2a7c256f3c4a4db80550"}, "peaks": [[52.349701, 48.0], [55.529701, 46.0], [59.012501, 522.0], [61.987, 410.0], [71.012497, 465.0], [73.028099, 108.0], [75.091103, 57.0], [75.1325, 51.0], [85.027802, 162.0], [89.022903, 999.0], [99.007202, 79.0], [101.023003, 350.0], [113.023003, 218.0], [119.0336, 138.0], [121.665802, 67.0], [131.033707, 308.0], [149.024307, 59.0], [149.044006, 113.0], [161.044998, 73.0], [165.054504, 125.0], [181.766693, 75.0], [185.253998, 59.0], [191.055496, 127.0], [266.140411, 60.0], [408.845398, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 228.0404 Da; putative annotation: N/A; putative formula: C6H13O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:84", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337496", "EXTRACTSCAN": "15957", "SCANS": "15957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9501010000-9b1595f54cedd9f1ddfe"}, "peaks": [[53.650299, 124.0], [59.012501, 406.0], [71.012497, 258.0], [71.062599, 231.0], [78.957603, 476.0], [85.028198, 334.0], [87.007401, 444.0], [89.0233, 220.0], [94.9795, 204.0], [96.968803, 159.0], [99.0075, 182.0], [101.023003, 330.0], [113.022903, 378.0], [141.018097, 999.0], [179.054398, 199.0], [286.405396, 172.0], [298.516815, 150.0], [341.108307, 522.0], [511.282196, 182.0], [517.045776, 164.0], [569.151123, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 152.9999 Da; putative annotation: N/A; putative formula: C5H3N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_A1-A12_NEG:scan:2149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337497", "EXTRACTSCAN": "15958", "SCANS": "15958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006y-0900000000-8cb383c80c03bfba5043"}, "peaks": [[50.213902, 65.0], [58.591702, 65.0], [128.050507, 340.0], [131.037704, 62.0], [144.044601, 711.0], [146.060394, 999.0], [172.0401, 79.0], [173.517502, 285.0], [173.526993, 532.0], [190.050003, 868.0], [190.530807, 66.0], [232.734695, 62.0], [244.752701, 64.0], [286.2565, 67.0], [289.760986, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kelampayoside A (delta mass: 158.0563 Da; putative annotation: N/A; putative formula: C11H10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337498", "EXTRACTSCAN": "15959", "SCANS": "15959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0573-6940000000-561f65daa7da5619b19e"}, "peaks": [[59.012402, 285.0], [71.012299, 309.0], [89.023003, 578.0], [99.007301, 125.0], [101.022903, 107.0], [113.059402, 168.0], [125.023102, 999.0], [143.640701, 59.0], [149.044403, 75.0], [157.049698, 269.0], [157.086197, 72.0], [191.056396, 68.0], [233.067093, 240.0], [235.570297, 54.0], [293.087799, 552.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 176.0486 Da; putative annotation: trans-Ferulic acid; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337499", "EXTRACTSCAN": "15960", "SCANS": "15960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mo-1900000000-8c6df2f68f42b842ee8e"}, "peaks": [[57.034801, 29.0], [59.014099, 87.0], [71.014198, 58.0], [73.0298, 12.0], [75.009102, 134.0], [85.029701, 39.0], [87.009003, 40.0], [89.024803, 55.0], [99.009201, 102.0], [101.024803, 19.0], [105.019798, 41.0], [111.009102, 13.0], [113.025299, 11.0], [117.035103, 47.0], [119.036003, 17.0], [119.050697, 60.0], [129.019897, 100.0], [129.031601, 11.0], [134.037994, 428.0], [135.046005, 33.0], [143.035797, 27.0], [145.030594, 12.0], [147.030594, 136.0], [149.061493, 100.0], [161.045502, 18.0], [163.040894, 221.0], [165.041306, 526.0], [175.0401, 10.0], [177.041107, 131.0], [179.036499, 49.0], [179.056702, 452.0], [193.051498, 999.0], [195.051804, 198.0], [205.0513, 11.0], [219.054794, 15.0], [341.084686, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 232.1308 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:2427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337500", "EXTRACTSCAN": "15961", "SCANS": "15961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9407000000-9db499a73fd5dd598a8d"}, "peaks": [[58.005199, 54.0], [58.0158, 35.0], [59.013199, 198.0], [64.168503, 40.0], [71.013397, 291.0], [72.992599, 72.0], [74.302597, 37.0], [78.891701, 36.0], [79.090897, 35.0], [79.956497, 38.0], [85.029297, 81.0], [89.024002, 250.0], [95.013702, 55.0], [101.0242, 202.0], [113.024498, 119.0], [119.034897, 154.0], [141.091995, 78.0], [311.544403, 43.0], [321.155304, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 84.0211 Da; putative annotation: (2E)-4-Hydroxybut-2-enoic acid; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Pooled_Beers_multibeers_5:scan:5963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337501", "EXTRACTSCAN": "15962", "SCANS": "15962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9400000000-33c6db1ec11963d5ccbe"}, "peaks": [[57.033501, 160.0], [57.033901, 190.0], [57.034302, 157.0], [59.012901, 205.0], [59.013302, 242.0], [59.013802, 198.0], [71.011902, 154.0], [71.012497, 445.0], [71.013, 770.0], [71.013603, 992.0], [71.014198, 752.0], [71.014801, 423.0], [81.362801, 136.0], [81.363503, 126.0], [85.027702, 293.0], [85.028503, 571.0], [85.029198, 829.0], [85.0299, 724.0], [85.030701, 437.0], [85.031403, 178.0], [87.007599, 187.0], [87.008301, 294.0], [87.009102, 321.0], [87.009903, 250.0], [87.010696, 137.0], [89.023102, 248.0], [89.023903, 488.0], [89.024696, 525.0], [89.025497, 339.0], [89.026299, 154.0], [97.541801, 128.0], [97.542702, 141.0], [101.021797, 242.0], [101.022797, 577.0], [101.023804, 938.0], [101.024696, 999.0], [101.025703, 648.0], [101.026703, 305.0], [110.141403, 131.0], [113.024002, 182.0], [113.0252, 184.0], [113.026299, 128.0], [119.0345, 155.0], [119.035797, 143.0], [123.5513, 148.0], [123.552597, 150.0], [143.976196, 130.0], [159.445206, 130.0], [159.447098, 166.0], [159.449005, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 114.0321 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337502", "EXTRACTSCAN": "15963", "SCANS": "15963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9651000000-ead2de29fdf577b8c2d8"}, "peaks": [[59.012699, 290.0], [61.987099, 111.0], [71.012604, 359.0], [72.991798, 76.0], [73.028198, 138.0], [80.963898, 126.0], [83.012604, 92.0], [85.028297, 178.0], [87.0075, 83.0], [89.023201, 439.0], [90.108498, 42.0], [97.028297, 54.0], [101.023201, 354.0], [102.9869, 47.0], [103.002602, 48.0], [113.023399, 227.0], [131.033905, 64.0], [141.660904, 43.0], [147.641495, 46.0], [161.044693, 125.0], [163.060593, 167.0], [179.093506, 46.0], [184.596497, 49.0], [193.035797, 52.0], [193.070908, 147.0], [209.735306, 52.0], [215.3405, 195.0], [215.353302, 999.0], [325.114288, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 156.0451 Da; putative annotation: N/A; putative formula: C6H9N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337503", "EXTRACTSCAN": "15964", "SCANS": "15964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-7950000000-c241507d6f6c491b83b5"}, "peaks": [[59.012798, 999.0], [71.012802, 782.0], [72.992104, 361.0], [73.028503, 442.0], [80.964104, 291.0], [83.012802, 208.0], [85.028397, 636.0], [87.007797, 492.0], [89.0233, 353.0], [96.959198, 198.0], [97.028603, 244.0], [99.007797, 227.0], [99.043999, 165.0], [100.039497, 164.0], [101.023399, 962.0], [109.028702, 327.0], [110.023903, 219.0], [111.007896, 191.0], [112.039497, 204.0], [113.023499, 554.0], [122.060303, 214.0], [124.039497, 381.0], [125.023598, 173.0], [129.054901, 193.0], [138.055206, 387.0], [139.0392, 221.0], [150.055298, 160.0], [161.0448, 286.0], [161.096405, 227.0], [162.091599, 197.0], [164.070908, 214.0], [177.076294, 320.0], [188.107605, 210.0], [189.0914, 176.0], [190.087204, 180.0], [204.102493, 234.0], [205.097595, 189.0], [206.081802, 253.0], [206.118195, 295.0], [209.925797, 189.0], [232.097702, 217.0], [248.092606, 162.0], [249.087906, 159.0], [249.124695, 256.0], [250.108002, 296.0], [261.8909, 316.0], [275.104401, 217.0], [292.083099, 172.0], [293.116089, 533.0], [294.098785, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 200.0293 Da; putative annotation: N/A; putative formula: C4H4N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:8433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337504", "EXTRACTSCAN": "15965", "SCANS": "15965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-4936000000-f283e08b6e5fe35614b5"}, "peaks": [[51.6022, 79.0], [54.203602, 87.0], [55.803001, 74.0], [58.008801, 78.0], [59.072399, 87.0], [70.400299, 99.0], [71.456902, 100.0], [73.224403, 88.0], [73.435097, 92.0], [74.659698, 86.0], [76.866798, 84.0], [82.8228, 81.0], [83.050003, 126.0], [86.995796, 91.0], [88.417999, 85.0], [89.800903, 101.0], [91.914299, 261.0], [95.672798, 95.0], [121.029503, 398.0], [125.024399, 233.0], [146.877899, 102.0], [147.044998, 114.0], [147.2276, 98.0], [165.055603, 999.0], [166.998703, 151.0], [169.014404, 527.0], [179.071396, 504.0], [183.347504, 113.0], [201.053497, 252.0], [205.087204, 321.0], [227.069, 702.0], [279.953888, 96.0], [300.999786, 195.0], [319.0802, 367.0], [327.124207, 246.0], [345.134705, 170.0], [349.105286, 792.0], [350.109314, 276.0], [367.116699, 236.0], [384.528107, 119.0], [406.534393, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 209.069 Da; putative annotation: N/A; putative formula: C10H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F5:scan:511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337505", "EXTRACTSCAN": "15966", "SCANS": "15966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-e8ad998b34219d87ba6a"}, "peaks": [[53.239899, 19.0], [54.762402, 21.0], [63.3358, 19.0], [74.327003, 23.0], [93.034401, 114.0], [109.029999, 92.0], [136.016693, 489.0], [137.024506, 999.0], [153.133408, 22.0], [168.726303, 26.0], [224.554794, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 192.0749 Da; putative annotation: N/A; putative formula: C8H19O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:3129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337506", "EXTRACTSCAN": "15967", "SCANS": "15967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9620000000-5caf021d2099261503b8"}, "peaks": [[55.841, 65.0], [59.012798, 597.0], [61.987301, 999.0], [61.990601, 76.0], [71.013, 320.0], [73.028801, 81.0], [85.028603, 185.0], [89.023399, 459.0], [101.0233, 208.0], [113.023903, 97.0], [128.0345, 136.0], [130.086502, 318.0], [131.034607, 171.0], [145.050003, 84.0], [149.980499, 68.0], [163.060593, 904.0], [183.571106, 64.0], [202.105103, 89.0], [205.072495, 86.0], [223.081696, 197.0], [223.429794, 107.0], [295.103699, 156.0], [355.118103, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 838.2629 Da; putative annotation: N/A; putative formula: C54H40N4O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337507", "EXTRACTSCAN": "15968", "SCANS": "15968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3921100000-03d04873002a035ebeb4"}, "peaks": [[70.690201, 148.0], [71.012802, 255.0], [73.028702, 203.0], [76.1847, 150.0], [85.028702, 183.0], [85.262497, 154.0], [89.023399, 385.0], [101.023697, 377.0], [113.023399, 534.0], [118.607201, 180.0], [128.034393, 284.0], [131.033997, 999.0], [131.070496, 438.0], [149.045197, 734.0], [221.065903, 212.0], [235.716202, 147.0], [263.077606, 343.0], [281.087799, 330.0], [306.193787, 231.0], [347.005188, 166.0], [357.278687, 183.0], [417.689087, 172.0], [455.139587, 240.0], [467.144501, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 40.0 eV (delta mass: 44.0167 Da; putative annotation: N/A; putative formula: C2H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:6435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337508", "EXTRACTSCAN": "15969", "SCANS": "15969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-7933000000-7630993f87720209a962"}, "peaks": [[54.09, 245.0], [59.012699, 849.0], [61.987301, 588.0], [71.012901, 329.0], [74.023499, 509.0], [87.007599, 284.0], [87.891899, 265.0], [88.039398, 251.0], [89.023201, 630.0], [101.023399, 466.0], [111.452202, 262.0], [111.737701, 260.0], [112.526199, 243.0], [113.023102, 706.0], [123.043602, 446.0], [128.033798, 480.0], [130.086197, 588.0], [163.038696, 341.0], [179.082001, 999.0], [181.0504, 259.0], [207.077393, 616.0], [223.022598, 310.0], [283.088104, 403.0], [299.160889, 572.0], [343.12561, 471.0], [347.479187, 284.0], [387.111694, 561.0], [387.1745, 896.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1234_Tetrahydro_Beta_carboline_carboxylic_acid (delta mass: 25.9793 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:6561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337509", "EXTRACTSCAN": "15970", "SCANS": "15970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1930000000-fe17e7b81087afa409ec"}, "peaks": [[56.401901, 17.0], [59.012901, 33.0], [60.041401, 18.0], [66.652901, 18.0], [71.012802, 44.0], [82.028702, 31.0], [83.532402, 18.0], [89.0233, 24.0], [94.928101, 17.0], [100.725304, 18.0], [113.207497, 18.0], [130.086304, 21.0], [141.102493, 25.0], [149.964005, 23.0], [154.086395, 28.0], [155.117798, 44.0], [169.081802, 21.0], [169.097397, 161.0], [180.102798, 41.0], [181.097794, 19.0], [195.065002, 22.0], [197.071503, 999.0], [197.131195, 192.0], [197.165405, 53.0], [199.108398, 49.0], [221.551407, 23.0], [241.0616, 322.0], [241.118607, 255.0], [241.148102, 93.0], [241.180298, 29.0], [241.216507, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 892.4635 Da; putative annotation: N/A; putative formula: C52H60N8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1085.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_RC7_01_8368:scan:386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337510", "EXTRACTSCAN": "15971", "SCANS": "15971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5900000000-041ccbb999f2c629658a"}, "peaks": [[71.017601, 26.0], [73.029099, 13.0], [75.007896, 16.0], [85.029701, 24.0], [89.027496, 11.0], [95.012703, 26.0], [101.023903, 40.0], [103.005302, 46.0], [112.993103, 14.0], [113.025597, 339.0], [114.027397, 13.0], [129.026794, 18.0], [131.034302, 67.0], [133.014404, 71.0], [157.016296, 44.0], [163.021896, 45.0], [175.024307, 31.0], [193.035294, 999.0], [194.040405, 20.0], [235.026001, 11.0], [438.309509, 10.0], [499.303101, 16.0], [564.528992, 11.0], [787.297607, 11.0], [909.499573, 19.0], [910.467773, 15.0], [1083.446289, 12.0], [1085.483276, 847.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 113.0061 Da; putative annotation: N/A; putative formula: C3H3N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337511", "EXTRACTSCAN": "15972", "SCANS": "15972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-6930000000-77c3a9465b012f76b144"}, "peaks": [[58.812698, 160.0], [59.013901, 332.0], [64.687302, 155.0], [65.188004, 164.0], [71.013901, 405.0], [74.5476, 149.0], [89.024498, 327.0], [96.645798, 130.0], [101.0242, 288.0], [107.453697, 145.0], [114.055901, 999.0], [116.071602, 680.0], [179.350403, 143.0], [181.067307, 388.0], [214.101196, 344.0], [214.123596, 301.0], [215.342606, 141.0], [269.833313, 150.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxy late CollisionEnergy:102040\"\" (delta mass: 15.9533 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089784:OMICS_IM102_FM_4d_Lipid_5_060_NEG_150mm_18May15_Polaroid_14-12-16:scan:4045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337512", "EXTRACTSCAN": "15973", "SCANS": "15973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029000000-6350365066eb3b0d0b3b"}, "peaks": [[229.179199, 329.0], [283.0849, 142.0], [313.201385, 188.0], [341.11731, 999.0], [342.019196, 898.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 44.0701 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:4049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337513", "EXTRACTSCAN": "15974", "SCANS": "15974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-36a74a366483fce593dc"}, "peaks": [[147.032394, 18.0], [160.040298, 116.0], [162.056, 999.0], [188.035294, 89.0], [206.045807, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 368.256 Da; putative annotation: N/A; putative formula: C21H36O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:12091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337514", "EXTRACTSCAN": "15975", "SCANS": "15975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-8900000000-1b3b70279d5d6a26a40d"}, "peaks": [[50.657398, 69.0], [57.033699, 85.0], [58.503201, 73.0], [59.012901, 437.0], [66.442703, 83.0], [67.910698, 76.0], [68.758102, 77.0], [70.618896, 79.0], [71.0131, 999.0], [73.028801, 326.0], [78.926598, 74.0], [80.362801, 98.0], [83.013397, 156.0], [85.028999, 455.0], [87.516098, 90.0], [89.023903, 421.0], [91.9133, 267.0], [93.906403, 79.0], [99.008499, 103.0], [101.024002, 833.0], [107.013397, 91.0], [112.985497, 420.0], [113.0243, 574.0], [125.0243, 100.0], [129.782394, 85.0], [130.953903, 94.0], [143.0345, 100.0], [143.048706, 93.0], [145.941498, 144.0], [146.9384, 263.0], [149.135101, 85.0], [159.029694, 144.0], [161.0457, 345.0], [167.934204, 109.0], [169.013794, 152.0], [174.955704, 114.0], [189.9319, 145.0], [190.928299, 318.0], [213.389099, 89.0], [250.635406, 108.0], [274.940308, 92.0], [305.024414, 88.0], [483.293213, 114.0], [526.397217, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-palmitoyl-D-erythro-sphinganine (delta mass: 59.9781 Da; putative annotation: N/A; putative formula: N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "598.499000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:24M.N5:scan:16370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337515", "EXTRACTSCAN": "15976", "SCANS": "15976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2040190000-19182efdd04085efc8d6"}, "peaks": [[59.012501, 265.0], [61.987598, 90.0], [237.221802, 147.0], [237.226501, 70.0], [239.235992, 78.0], [280.262512, 382.0], [490.492889, 94.0], [490.499603, 72.0], [490.506409, 88.0], [506.493713, 149.0], [506.498291, 66.0], [506.502899, 78.0], [538.505371, 112.0], [538.517273, 999.0], [538.550415, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 266.0789 Da; putative annotation: N/A; putative formula: C13H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337516", "EXTRACTSCAN": "15977", "SCANS": "15977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-5945200000-b7239b954605ad7ee12b"}, "peaks": [[69.0345, 21.0], [71.013802, 221.0], [71.016197, 12.0], [73.029404, 112.0], [81.0345, 18.0], [83.013802, 44.0], [85.029503, 132.0], [87.008797, 19.0], [89.024399, 123.0], [93.034599, 187.0], [95.013901, 13.0], [97.029503, 52.0], [99.008698, 22.0], [101.024399, 265.0], [103.0401, 139.0], [113.024498, 64.0], [115.0401, 11.0], [119.035004, 95.0], [125.024498, 264.0], [127.040199, 19.0], [131.035004, 120.0], [143.034897, 27.0], [145.050797, 56.0], [147.919006, 12.0], [147.928802, 10.0], [159.030106, 12.0], [161.0457, 57.0], [163.061203, 387.0], [202.078796, 150.0], [202.095795, 34.0], [202.100601, 23.0], [205.071899, 19.0], [221.118393, 14.0], [239.092606, 12.0], [247.082397, 64.0], [269.10321, 473.0], [289.092987, 31.0], [307.103485, 999.0], [307.122009, 11.0], [401.145386, 399.0], [447.150787, 60.0], [447.183411, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 358.2145 Da; putative annotation: N/A; putative formula: C22H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096921_n:scan:1310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337517", "EXTRACTSCAN": "15978", "SCANS": "15978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9511220000-3781a0ca680163af68f2"}, "peaks": [[50.3843, 221.0], [59.012199, 999.0], [71.012299, 699.0], [78.327301, 251.0], [89.023003, 378.0], [101.022903, 410.0], [119.033401, 317.0], [126.903999, 408.0], [179.055603, 322.0], [292.621185, 373.0], [335.446899, 353.0], [414.040985, 343.0], [457.183594, 317.0], [523.648926, 381.0], [530.442078, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-8-yl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 56.0257 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337518", "EXTRACTSCAN": "15979", "SCANS": "15979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9400000000-8d0b53ff7b96617eada0"}, "peaks": [[52.384499, 13.0], [54.709702, 14.0], [55.224098, 13.0], [57.0345, 13.0], [58.601898, 13.0], [59.013901, 999.0], [69.034599, 21.0], [71.010201, 32.0], [71.013901, 554.0], [73.029503, 257.0], [82.706596, 13.0], [83.013901, 38.0], [85.029602, 68.0], [89.020302, 22.0], [89.024498, 741.0], [89.030098, 27.0], [91.457802, 17.0], [91.462898, 42.0], [95.014297, 25.0], [97.029503, 21.0], [99.008904, 245.0], [99.619102, 17.0], [101.024498, 322.0], [109.437798, 16.0], [113.024498, 75.0], [115.919197, 14.0], [119.034798, 60.0], [125.0242, 36.0], [131.035095, 174.0], [147.369202, 17.0], [149.045502, 581.0], [161.045807, 46.0], [179.057007, 22.0], [191.056198, 181.0], [204.976807, 20.0], [251.077606, 33.0], [264.395111, 18.0], [317.567413, 18.0], [531.281921, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 242.0994 Da; putative annotation: N/A; putative formula: C13H14N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_pool_2:scan:4961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337519", "EXTRACTSCAN": "15980", "SCANS": "15980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-0590000000-1259e6c5af4677b5d84a"}, "peaks": [[50.012798, 13.0], [68.994797, 16.0], [71.012901, 27.0], [71.017601, 11.0], [71.9561, 12.0], [86.023598, 14.0], [87.007797, 26.0], [89.023201, 13.0], [96.008102, 23.0], [98.059898, 17.0], [101.023598, 29.0], [105.917, 13.0], [112.984398, 75.0], [114.054901, 13.0], [128.018097, 17.0], [128.023102, 15.0], [128.025299, 13.0], [128.034195, 906.0], [128.045395, 26.0], [129.0383, 15.0], [145.061005, 21.0], [146.045105, 16.0], [158.849503, 15.0], [168.066101, 15.0], [170.044907, 170.0], [185.055893, 19.0], [200.040497, 18.0], [200.055603, 999.0], [201.058899, 43.0], [212.056198, 30.0], [230.065903, 56.0], [238.081299, 12.0], [254.066299, 23.0], [257.163788, 30.0], [272.077393, 43.0], [290.059387, 13.0], [290.087585, 789.0], [291.091095, 38.0], [380.227997, 13.0], [514.218079, 31.0], [531.216797, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 156.1876 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_137NEG:scan:6310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337520", "EXTRACTSCAN": "15981", "SCANS": "15981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0493500000-c4ec4495ef2506129a45"}, "peaks": [[105.0354, 16.0], [120.022598, 99.0], [121.030403, 303.0], [127.113899, 227.0], [129.129501, 39.0], [133.030594, 12.0], [134.038406, 30.0], [149.025604, 18.0], [158.038696, 20.0], [160.018005, 22.0], [163.005096, 10.0], [172.054398, 25.0], [177.020905, 27.0], [185.135101, 14.0], [189.093796, 20.0], [203.145905, 13.0], [215.146103, 58.0], [231.141205, 42.0], [233.156601, 12.0], [259.136414, 274.0], [262.159912, 46.0], [263.167694, 15.0], [276.139587, 15.0], [277.147186, 999.0], [290.15509, 252.0], [291.163086, 17.0], [345.283386, 22.0], [361.278412, 20.0], [389.273499, 469.0], [389.3461, 113.0], [415.325104, 10.0], [433.263794, 961.0], [433.33371, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 896.2013 Da; putative annotation: N/A; putative formula: C42H40O22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1343.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:9543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337521", "EXTRACTSCAN": "15982", "SCANS": "15982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0109500000-a0ed6963a9c1cbf04606"}, "peaks": [[91.913498, 20.0], [125.024696, 11.0], [151.003601, 98.0], [152.007202, 10.0], [178.998306, 98.0], [255.029694, 22.0], [271.024994, 27.0], [300.027405, 911.0], [301.010406, 14.0], [301.035004, 963.0], [302.038391, 109.0], [369.123505, 10.0], [447.069, 15.0], [447.092896, 999.0], [448.096405, 148.0], [500.702698, 11.0], [712.896423, 11.0], [731.316101, 11.0], [985.551086, 13.0], [1136.637573, 13.0], [1268.42688, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169850-02_C24H30O12_2H-Pyran-4-acetic acid, 5-carboxy-3-ethylidene-2-(beta-D-glucopyranosyloxy)-3,4-dihydro-, alpha-[2-(4-hydroxyphenyl)ethyl] ester, (2S,3Z,4S)- (delta mass: 510.1824 Da; putative annotation: N/A; putative formula: C19H26N8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1019.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G3_GG3_01_8239:scan:281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337522", "EXTRACTSCAN": "15983", "SCANS": "15983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aps-0934030000-681dddcbc92f4cc1ad71"}, "peaks": [[71.0158, 11.0], [89.024803, 68.0], [95.0494, 30.0], [101.022903, 28.0], [113.023399, 101.0], [119.035896, 79.0], [121.027702, 41.0], [121.064796, 251.0], [123.0448, 56.0], [131.028702, 11.0], [135.076797, 12.0], [137.022003, 16.0], [137.059692, 117.0], [139.001999, 211.0], [139.041702, 23.0], [139.076004, 103.0], [143.035202, 12.0], [145.028198, 18.0], [147.044693, 147.0], [149.020401, 17.0], [149.043396, 20.0], [161.043594, 18.0], [165.054001, 741.0], [166.057297, 28.0], [167.038696, 11.0], [167.068695, 15.0], [179.0672, 153.0], [183.064896, 332.0], [191.033005, 168.0], [209.0439, 173.0], [211.062393, 13.0], [233.081604, 354.0], [251.058304, 10.0], [259.094696, 41.0], [277.071808, 347.0], [278.073914, 48.0], [285.112213, 193.0], [286.112488, 12.0], [303.120392, 73.0], [327.125305, 12.0], [329.10321, 84.0], [330.105286, 13.0], [345.122314, 35.0], [347.113403, 747.0], [348.121704, 65.0], [371.097107, 58.0], [389.108612, 182.0], [390.111511, 19.0], [509.165497, 999.0], [510.16861, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 210.0435 Da; putative annotation: N/A; putative formula: C5H6N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:1306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337523", "EXTRACTSCAN": "15984", "SCANS": "15984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0912000000-e3914c80290d6bd9acac"}, "peaks": [[57.0354, 27.0], [87.008904, 177.0], [99.009804, 18.0], [101.0271, 45.0], [111.009804, 29.0], [117.018204, 29.0], [119.037498, 99.0], [128.614807, 31.0], [129.020798, 195.0], [147.033707, 356.0], [165.037704, 35.0], [165.046799, 23.0], [170.048096, 165.0], [191.021896, 999.0], [209.032394, 248.0], [290.096588, 193.0], [308.098389, 603.0], [500.120789, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-5-hydroxybenzoic acid (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_01-02:scan:627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337524", "EXTRACTSCAN": "15985", "SCANS": "15985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-2900000000-15a3d9cae4caca6e0d1a"}, "peaks": [[59.013302, 21.0], [62.940498, 14.0], [66.0345, 73.0], [78.958801, 143.0], [82.029602, 16.0], [89.024399, 14.0], [93.034698, 11.0], [94.0298, 258.0], [95.033302, 16.0], [96.969597, 237.0], [97.5765, 11.0], [98.973999, 19.0], [101.059601, 12.0], [107.0504, 97.0], [108.041702, 13.0], [108.0457, 999.0], [108.053596, 17.0], [109.0298, 32.0], [109.049004, 82.0], [109.0662, 29.0], [110.365898, 11.0], [111.167099, 14.0], [116.050903, 21.0], [122.061501, 30.0], [124.040604, 164.0], [125.024498, 12.0], [125.044197, 17.0], [125.061096, 20.0], [127.117699, 12.0], [129.056107, 46.0], [134.061295, 83.0], [135.045807, 19.0], [135.065002, 14.0], [135.082108, 33.0], [136.076904, 25.0], [138.032806, 30.0], [151.040497, 29.0], [151.076797, 14.0], [152.035507, 432.0], [152.895706, 28.0], [152.9048, 272.0], [152.910706, 17.0], [153.020004, 14.0], [153.039093, 38.0], [153.055893, 201.0], [153.067093, 21.0], [153.092606, 24.0], [153.905502, 11.0], [176.936401, 19.0], [195.030396, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 166.0266 Da; putative annotation: N/A; putative formula: C8H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:6094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337525", "EXTRACTSCAN": "15986", "SCANS": "15986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4901000000-93fb7648a1f84043a6bc"}, "peaks": [[52.210201, 98.0], [59.013, 462.0], [63.938202, 100.0], [69.460899, 101.0], [71.013199, 234.0], [72.508698, 109.0], [72.992996, 102.0], [73.480301, 101.0], [76.337502, 106.0], [76.488899, 103.0], [85.0289, 230.0], [89.023903, 303.0], [89.226601, 121.0], [99.9646, 134.0], [101.024101, 309.0], [103.055, 292.0], [113.0243, 503.0], [114.711197, 113.0], [119.050003, 145.0], [121.065697, 491.0], [125.0243, 245.0], [126.494598, 140.0], [132.942307, 142.0], [137.024307, 133.0], [143.035004, 375.0], [165.055603, 386.0], [168.006393, 153.0], [169.014099, 999.0], [170.017593, 184.0], [181.196594, 120.0], [183.029495, 221.0], [295.045593, 173.0], [327.072113, 585.0], [345.083191, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 60.1302 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta35_7HRS_E_LIPID_094_NEG_19Apr16_Legolas_HSS-T3_A925:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337526", "EXTRACTSCAN": "15987", "SCANS": "15987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0960000000-ba030d0732481391badc"}, "peaks": [[87.031998, 32.0], [113.031303, 51.0], [137.069, 93.0], [153.095901, 117.0], [155.131195, 46.0], [160.441101, 92.0], [173.231003, 52.0], [185.064499, 999.0], [187.093399, 43.0], [188.206497, 36.0], [196.646805, 76.0], [201.130005, 353.0], [211.136597, 59.0], [218.200302, 68.0], [227.1698, 462.0], [228.228607, 36.0], [245.197296, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 86.0363 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A15M_Neg_MS2_rep1:scan:461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337527", "EXTRACTSCAN": "15988", "SCANS": "15988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9820000000-2a03d7de88eddbd83a91"}, "peaks": [[55.018501, 197.0], [57.0341, 111.0], [59.013401, 638.0], [68.997704, 165.0], [69.034103, 222.0], [70.005501, 252.0], [71.013298, 963.0], [73.0289, 999.0], [80.9645, 104.0], [81.033997, 198.0], [83.013199, 349.0], [83.0495, 106.0], [85.028801, 574.0], [87.008102, 344.0], [97.028603, 360.0], [99.007896, 154.0], [99.044296, 129.0], [100.925102, 91.0], [101.023598, 729.0], [104.928299, 123.0], [109.028801, 435.0], [111.008003, 406.0], [111.044403, 121.0], [113.023598, 326.0], [123.044403, 243.0], [125.023598, 197.0], [127.039299, 308.0], [129.0186, 815.0], [132.934601, 84.0], [139.0392, 96.0], [143.034302, 111.0], [147.024002, 75.0], [151.039307, 239.0], [161.044693, 108.0], [162.8927, 211.0], [169.049896, 161.0], [171.029205, 200.0], [174.870697, 95.0], [175.112106, 74.0], [178.280807, 87.0], [191.013306, 131.0], [192.881302, 85.0], [220.987305, 77.0], [231.049698, 88.0], [245.814301, 88.0], [262.816986, 132.0], [263.0755, 553.0], [263.090393, 86.0], [263.102203, 115.0], [263.127686, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 410.2169 Da; putative annotation: N/A; putative formula: C19H30N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB18:scan:3542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337528", "EXTRACTSCAN": "15989", "SCANS": "15989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901010000-d02eb5d35062f1249b03"}, "peaks": [[131.082901, 171.0], [145.087708, 15.0], [145.097702, 95.0], [170.096405, 17.0], [173.104294, 999.0], [347.21521, 226.0], [485.339386, 19.0], [521.328125, 102.0], [539.268188, 49.0], [583.317505, 46.0], [583.345276, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-penta-O-galloyl-glucose (delta mass: 152.0118 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1091.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337529", "EXTRACTSCAN": "15990", "SCANS": "15990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0920202207-a541eae03e0dee8dcf0d"}, "peaks": [[104.344299, 34.0], [123.008598, 101.0], [124.016403, 46.0], [125.0242, 115.0], [141.018799, 14.0], [153.019501, 17.0], [166.998398, 128.0], [168.006195, 71.0], [168.997696, 24.0], [169.014099, 534.0], [170.016602, 18.0], [173.519104, 15.0], [173.536697, 283.0], [173.557495, 67.0], [173.572906, 18.0], [177.019501, 18.0], [189.054901, 18.0], [201.849701, 13.0], [205.013397, 19.0], [205.0504, 13.0], [211.024796, 35.0], [215.033203, 16.0], [217.0504, 32.0], [233.044998, 34.0], [259.023987, 27.0], [259.922913, 14.0], [261.039886, 26.0], [277.035309, 49.0], [279.048706, 21.0], [295.046692, 57.0], [301.000702, 24.0], [313.056885, 49.0], [403.064606, 18.0], [429.046112, 36.0], [431.062195, 90.0], [447.058289, 121.0], [465.067596, 103.0], [483.190002, 17.0], [599.072998, 52.0], [601.083984, 81.0], [607.207092, 18.0], [617.078125, 211.0], [618.077271, 23.0], [635.084412, 23.0], [769.089294, 351.0], [770.09082, 59.0], [787.098877, 76.0], [939.109802, 999.0], [940.111572, 212.0], [1091.121582, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169840-02![2-(4-hydroxy-3-methoxyphenyl)-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 506.1934 Da; putative annotation: N/A; putative formula: C21H34N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1011.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_GA7_01_3022:scan:395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337530", "EXTRACTSCAN": "15991", "SCANS": "15991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0600090000-efa91c1038ff20ce3ce4"}, "peaks": [[117.033501, 28.0], [119.048302, 159.0], [136.016403, 12.0], [145.028793, 198.0], [163.039001, 372.0], [177.054001, 47.0], [327.12381, 11.0], [341.138214, 12.0], [505.187195, 999.0], [506.189606, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 550.1616 Da; putative annotation: N/A; putative formula: C38H22N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1053.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_GA9_01_3024:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337531", "EXTRACTSCAN": "15992", "SCANS": "15992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0500090000-e86221885cedb26c12d6"}, "peaks": [[85.028503, 28.0], [99.003502, 112.0], [101.023003, 140.0], [102.7948, 32.0], [114.030296, 24.0], [119.031998, 54.0], [125.018997, 79.0], [130.953506, 62.0], [132.866104, 18.0], [143.0354, 61.0], [159.034302, 178.0], [161.046204, 211.0], [162.047897, 72.0], [179.055603, 116.0], [244.099594, 53.0], [291.763214, 82.0], [343.158203, 56.0], [457.459106, 79.0], [503.157104, 999.0], [504.159302, 306.0], [505.150787, 24.0], [507.964386, 25.0], [549.155029, 441.0], [550.1651, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 473.1857 Da; putative annotation: N/A; putative formula: C16H31N3O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337532", "EXTRACTSCAN": "15993", "SCANS": "15993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3912000000-27f4d5afaebb4966f632"}, "peaks": [[51.412899, 19.0], [56.440601, 20.0], [58.867599, 20.0], [59.013599, 60.0], [59.386002, 20.0], [59.438099, 20.0], [64.930496, 20.0], [65.319199, 23.0], [71.013603, 91.0], [72.115799, 26.0], [73.029404, 88.0], [83.014, 35.0], [87.591599, 24.0], [88.040001, 46.0], [89.0243, 125.0], [92.062103, 45.0], [97.029404, 106.0], [101.0243, 371.0], [110.065102, 25.0], [113.024399, 57.0], [115.039803, 43.0], [118.096397, 26.0], [119.034698, 54.0], [137.977402, 24.0], [143.035004, 154.0], [161.045593, 999.0], [179.055893, 417.0], [215.729004, 27.0], [221.066696, 241.0], [263.076691, 123.0], [281.087402, 66.0], [327.049713, 25.0], [341.108612, 60.0], [369.530914, 33.0], [383.119385, 342.0], [383.163391, 28.0], [384.814514, 27.0], [396.26889, 29.0], [396.9664, 31.0], [425.131287, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 298.1052 Da; putative annotation: N/A; putative formula: C14H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337533", "EXTRACTSCAN": "15994", "SCANS": "15994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0960000000-76d38ef918e7137395e5"}, "peaks": [[71.013802, 21.0], [83.050102, 20.0], [93.034599, 67.0], [97.029701, 36.0], [107.013901, 117.0], [108.021698, 315.0], [109.029602, 40.0], [113.024803, 26.0], [119.050301, 49.0], [121.029602, 62.0], [123.045303, 46.0], [125.024399, 154.0], [135.045502, 33.0], [136.016693, 34.0], [137.024506, 103.0], [145.029297, 30.0], [147.045502, 26.0], [150.032593, 31.0], [150.997803, 23.0], [151.003693, 353.0], [151.040298, 64.0], [152.011597, 461.0], [152.995193, 21.0], [161.045898, 40.0], [163.039902, 25.0], [166.027496, 24.0], [167.035004, 999.0], [173.498993, 73.0], [178.998795, 33.0], [181.050293, 27.0], [186.378006, 21.0], [191.035095, 25.0], [191.056595, 41.0], [191.072006, 29.0], [193.051407, 20.0], [202.078796, 850.0], [202.095795, 182.0], [202.100494, 118.0], [202.107407, 66.0], [207.051102, 22.0], [209.045807, 26.0], [242.058594, 335.0], [255.065994, 24.0], [257.082001, 569.0], [269.046906, 24.0], [273.077087, 51.0], [311.077393, 318.0], [397.150696, 28.0], [421.130005, 42.0], [465.119385, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 396.2144 Da; putative annotation: N/A; putative formula: C21H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A3:scan:1114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337534", "EXTRACTSCAN": "15995", "SCANS": "15995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9j-9700010000-4d9062189cb9222e0679"}, "peaks": [[59.013199, 617.0], [71.013199, 432.0], [85.029297, 164.0], [89.0242, 999.0], [99.008499, 205.0], [101.0242, 512.0], [113.024696, 174.0], [114.228798, 110.0], [119.034897, 138.0], [131.035004, 178.0], [147.873093, 112.0], [149.045593, 244.0], [176.725296, 112.0], [176.894104, 120.0], [191.056396, 214.0], [247.383896, 109.0], [318.187286, 115.0], [545.259521, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 2.0154 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "137.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_SB300:scan:1134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337535", "EXTRACTSCAN": "15996", "SCANS": "15996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ko-9500000000-fd9000636af4a0be90c8"}, "peaks": [[64.005997, 153.0], [65.0149, 385.0], [66.017998, 466.0], [92.024101, 596.0], [93.0336, 875.0], [135.018799, 999.0], [137.032196, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 267.0267 Da; putative annotation: N/A; putative formula: C7H6N7O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060109:scan:5351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337536", "EXTRACTSCAN": "15997", "SCANS": "15997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0607900000-178f6a3c3f4f433bcdf5"}, "peaks": [[123.017097, 11.0], [124.999298, 41.0], [137.002808, 72.0], [149.941803, 82.0], [150.985901, 48.0], [167.088303, 55.0], [168.057907, 450.0], [169.033707, 118.0], [179.247894, 11.0], [181.082993, 15.0], [193.0224, 12.0], [195.102402, 17.0], [211.034805, 30.0], [269.028107, 52.0], [295.134888, 30.0], [313.039612, 895.0], [314.127991, 94.0], [389.097687, 13.0], [391.376709, 19.0], [417.089294, 999.0], [418.110413, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Ser (delta mass: 82.0039 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_3_2:scan:1645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337537", "EXTRACTSCAN": "15998", "SCANS": "15998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-27eeabd1e761b66df604"}, "peaks": [[74.024002, 27.0], [101.071404, 353.0], [109.041702, 33.0], [113.072701, 102.0], [145.0625, 999.0], [169.098007, 41.0], [174.992096, 127.0], [175.070099, 253.0], [178.9814, 171.0], [195.072495, 178.0], [257.083008, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380727-01_C23H32O6_(4R,4aS,8aS)-1-Hydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-4-[(2E,4E,6E)-2,4,6-octatrienoyloxy]-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenecarboxylic acid (delta mass: 404.2191 Da; putative annotation: N/A; putative formula: C17H33N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.432000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_GA12_01_8209:scan:545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337538", "EXTRACTSCAN": "15999", "SCANS": "15999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-0390300000-7a0c652b023542f96dc1"}, "peaks": [[91.151901, 26.0], [137.060699, 616.0], [146.072098, 30.0], [147.086899, 24.0], [149.0578, 18.0], [165.121399, 31.0], [175.505997, 32.0], [178.001099, 39.0], [185.135193, 23.0], [202.098801, 17.0], [203.143906, 293.0], [203.174194, 17.0], [205.123596, 142.0], [207.140701, 156.0], [207.946793, 20.0], [220.108795, 77.0], [221.155197, 215.0], [234.087204, 61.0], [247.134995, 51.0], [265.145691, 999.0], [265.701996, 22.0], [265.945099, 24.0], [266.147797, 53.0], [277.079987, 26.0], [281.940796, 20.0], [287.018585, 30.0], [294.035614, 33.0], [315.938995, 25.0], [333.933899, 24.0], [336.995789, 16.0], [357.935791, 19.0], [368.930908, 21.0], [374.980896, 19.0], [391.936707, 24.0], [403.212799, 651.0], [404.21051, 38.0], [404.994812, 24.0], [445.002686, 22.0], [455.948792, 29.0], [489.971313, 22.0], [503.962311, 17.0], [512.97998, 15.0], [523.954285, 76.0], [524.013977, 20.0], [543.964722, 20.0], [583.041809, 22.0], [601.104919, 20.0], [671.619202, 20.0], [701.034302, 17.0], [805.986023, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 124.0523 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_36b_NEG:scan:377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337539", "EXTRACTSCAN": "16000", "SCANS": "16000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9623000000-275f018334f08111816e"}, "peaks": [[53.921398, 129.0], [57.0336, 214.0], [59.012798, 399.0], [61.550301, 119.0], [67.692802, 106.0], [69.0336, 138.0], [71.012802, 245.0], [72.991997, 369.0], [73.028297, 201.0], [75.007698, 176.0], [75.9842, 111.0], [78.033997, 121.0], [79.055, 119.0], [80.964203, 296.0], [83.049103, 157.0], [85.028397, 288.0], [87.007698, 276.0], [87.346298, 113.0], [96.959198, 172.0], [101.023697, 137.0], [107.049202, 149.0], [109.065002, 121.0], [111.044403, 188.0], [113.023003, 232.0], [121.064499, 147.0], [123.044403, 213.0], [123.080299, 180.0], [125.060097, 197.0], [126.9991, 127.0], [149.023193, 131.0], [149.060303, 151.0], [149.096405, 175.0], [153.054306, 121.0], [162.838394, 156.0], [167.070602, 228.0], [211.097198, 130.0], [225.108002, 153.0], [225.128693, 208.0], [255.087204, 160.0], [285.052094, 230.0], [317.082397, 999.0], [317.125397, 453.0], [317.17749, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ACETALDEHYDE (delta mass: 129.0503 Da; putative annotation: N/A; putative formula: C3H7N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089361:DOM_Interlab_LC-MS_Lab32_neg_MS2_A_rep2:scan:1107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337540", "EXTRACTSCAN": "16001", "SCANS": "16001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0940000000-8a4347a7daaa856f6dda"}, "peaks": [[51.5732, 11.0], [57.0345, 15.0], [59.0135, 45.0], [68.9142, 11.0], [71.013603, 13.0], [80.964996, 14.0], [84.045403, 19.0], [87.008499, 21.0], [89.024498, 16.0], [97.065598, 33.0], [99.0448, 12.0], [99.925697, 16.0], [108.733803, 11.0], [115.076103, 13.0], [116.9282, 13.0], [121.8974, 40.0], [127.051003, 14.0], [128.035202, 999.0], [128.041397, 12.0], [130.087494, 838.0], [154.992294, 14.0], [156.030106, 140.0], [171.150497, 17.0], [174.864395, 21.0], [174.962494, 20.0], [180.103806, 15.0], [185.009598, 11.0], [193.047501, 11.0], [197.129105, 78.0], [213.005005, 50.0], [217.011795, 20.0], [220.984497, 25.0], [223.108505, 203.0], [223.965897, 30.0], [225.123505, 19.0], [230.037704, 91.0], [230.920303, 17.0], [241.106995, 12.0], [241.119095, 115.0], [250.974792, 17.0], [266.986206, 21.0], [269.11319, 55.0], [287.109314, 295.0], [287.124908, 104.0], [287.151093, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 328.0711 Da; putative annotation: N/A; putative formula: C25H12O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:2678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337541", "EXTRACTSCAN": "16002", "SCANS": "16002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-5598101000-7fe5920fe67b592ad8c4"}, "peaks": [[59.012501, 328.0], [61.9869, 68.0], [65.981903, 209.0], [71.012398, 37.0], [75.007301, 19.0], [78.957603, 34.0], [89.022903, 178.0], [91.020599, 220.0], [101.023003, 101.0], [103.002502, 142.0], [103.038597, 115.0], [113.0233, 64.0], [115.038696, 26.0], [119.033501, 93.0], [141.054199, 26.0], [152.994293, 95.0], [157.121796, 28.0], [161.0439, 33.0], [165.039505, 157.0], [179.054794, 240.0], [223.028397, 36.0], [242.175903, 82.0], [255.231903, 67.0], [279.232208, 67.0], [281.248108, 167.0], [282.252686, 33.0], [283.263397, 999.0], [284.267303, 143.0], [293.179413, 92.0], [303.232086, 88.0], [311.167786, 29.0], [325.18399, 86.0], [327.232086, 27.0], [331.264313, 149.0], [339.200287, 114.0], [340.204712, 31.0], [341.108398, 825.0], [346.630096, 19.0], [363.091187, 84.0], [371.028107, 17.0], [386.291809, 87.0], [393.22879, 20.0], [419.256592, 25.0], [445.093109, 130.0], [447.498505, 18.0], [499.361694, 22.0], [527.09613, 25.0], [669.068726, 96.0], [669.405396, 37.0], [669.454712, 64.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 22.4494 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S083:scan:10950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337542", "EXTRACTSCAN": "16003", "SCANS": "16003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-5c3f0d2a4e89c385984b"}, "peaks": [[108.043404, 336.0], [109.030296, 57.0], [123.043098, 417.0], [136.054001, 127.0], [137.020905, 284.0], [151.038498, 695.0], [175.043594, 107.0], [187.099106, 74.0], [188.002396, 999.0], [189.004593, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 518.3086 Da; putative annotation: N/A; putative formula: C39H38N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:13264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337543", "EXTRACTSCAN": "16004", "SCANS": "16004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1009-7961200000-9e0b2ef8928c4282b140"}, "peaks": [[50.956902, 116.0], [51.647099, 114.0], [53.0322, 134.0], [59.0131, 540.0], [60.197701, 111.0], [60.785999, 125.0], [67.840797, 122.0], [71.013199, 365.0], [82.497498, 122.0], [89.024101, 999.0], [90.374901, 129.0], [91.912903, 159.0], [92.952499, 134.0], [101.0243, 596.0], [112.985802, 371.0], [113.0243, 238.0], [117.603104, 134.0], [119.034897, 378.0], [125.024399, 258.0], [130.376801, 145.0], [131.493301, 155.0], [133.568604, 131.0], [133.740997, 154.0], [137.038406, 149.0], [143.4254, 154.0], [161.045395, 225.0], [170.805206, 142.0], [179.056503, 223.0], [196.133804, 134.0], [202.0224, 173.0], [209.006195, 157.0], [209.707901, 165.0], [232.085403, 131.0], [234.771393, 154.0], [235.082596, 351.0], [253.217606, 436.0], [255.233307, 376.0], [257.212799, 221.0], [264.713593, 144.0], [277.217102, 314.0], [298.980713, 142.0], [397.135193, 485.0], [415.145813, 560.0], [416.150299, 333.0], [518.320007, 148.0], [526.057983, 146.0], [600.782288, 172.0], [633.674988, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 84.0373 Da; putative annotation: N/A; putative formula: C8H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S51_neg_2:scan:831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337544", "EXTRACTSCAN": "16005", "SCANS": "16005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-8911000000-12f94fb0c82fecbb0901"}, "peaks": [[59.012901, 999.0], [68.994904, 179.0], [71.012901, 319.0], [72.991898, 216.0], [73.028503, 380.0], [75.007797, 154.0], [78.056602, 132.0], [80.963699, 284.0], [81.295097, 146.0], [83.012901, 184.0], [85.028397, 321.0], [87.007599, 422.0], [87.043503, 164.0], [89.0233, 307.0], [89.995003, 125.0], [97.028397, 174.0], [99.0438, 201.0], [101.0233, 376.0], [108.393204, 128.0], [109.028503, 288.0], [111.044098, 312.0], [112.984299, 393.0], [113.023399, 407.0], [113.751404, 139.0], [121.0644, 157.0], [123.044899, 306.0], [125.023102, 194.0], [125.060097, 199.0], [126.904099, 346.0], [137.059402, 340.0], [139.039398, 226.0], [151.075394, 206.0], [153.054794, 300.0], [161.046204, 188.0], [165.055405, 170.0], [177.055801, 138.0], [201.090698, 183.0], [205.086594, 168.0], [224.270706, 283.0], [229.088501, 153.0], [241.085098, 147.0], [317.100586, 208.0], [341.10849, 217.0], [379.139099, 485.0], [425.139893, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoisobutyl phthalate (delta mass: 152.0135 Da; putative annotation: N/A; putative formula: C6H5N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089834:MS30_20190912_Patric_08:scan:2589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337545", "EXTRACTSCAN": "16006", "SCANS": "16006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3790000000-2a4f5c27e2def477d3d7"}, "peaks": [[51.923599, 11.0], [63.281399, 11.0], [67.823898, 11.0], [67.837997, 11.0], [68.011299, 46.0], [69.032898, 60.0], [71.048401, 277.0], [81.631203, 10.0], [96.958397, 18.0], [111.774902, 11.0], [121.028198, 173.0], [134.035904, 272.0], [147.007507, 19.0], [149.096207, 119.0], [151.005798, 45.0], [156.741302, 12.0], [165.018097, 18.0], [177.091202, 218.0], [207.593201, 12.0], [221.081406, 999.0], [223.757095, 11.0], [250.393005, 11.0], [283.063385, 15.0], [309.791687, 13.0], [320.494293, 13.0], [327.960388, 43.0], [357.013092, 19.0], [373.167786, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 487.3661 Da; putative annotation: N/A; putative formula: C30H49NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "666.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F4:scan:2092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337546", "EXTRACTSCAN": "16007", "SCANS": "16007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9510100000-3c7e89a523b3abe0ae85"}, "peaks": [[53.657299, 158.0], [55.716999, 135.0], [55.983799, 144.0], [59.013199, 612.0], [71.013397, 510.0], [81.605499, 159.0], [89.0242, 999.0], [101.0242, 235.0], [119.034698, 279.0], [138.478699, 178.0], [157.237305, 197.0], [174.392197, 179.0], [179.056198, 401.0], [190.285294, 168.0], [215.294098, 169.0], [274.030914, 175.0], [460.6427, 186.0], [473.905701, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 43.9225 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.942000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240901_NEG_B1:scan:836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337547", "EXTRACTSCAN": "16008", "SCANS": "16008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-7d35b773b2ccb1ca2d73"}, "peaks": [[57.034801, 26.0], [65.003502, 20.0], [68.998398, 24.0], [81.034798, 13.0], [83.014198, 215.0], [85.029503, 12.0], [96.9617, 117.0], [107.014397, 34.0], [108.964401, 50.0], [109.0298, 110.0], [111.009003, 22.0], [112.956902, 77.0], [116.928902, 15.0], [122.941299, 11.0], [124.956802, 57.0], [125.025002, 149.0], [140.951797, 215.0], [151.004303, 319.0], [152.953903, 236.0], [153.019897, 999.0], [153.0923, 18.0], [160.843002, 85.0], [161.843094, 413.0], [162.839905, 255.0], [168.946701, 87.0], [168.963303, 20.0], [179.021103, 30.0], [196.812195, 295.0], [196.944305, 59.0], [197.008698, 48.0], [197.082397, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 72.0212 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4c-SA3-CC:scan:6084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337548", "EXTRACTSCAN": "16009", "SCANS": "16009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l7-8950100000-f23921d6db1fe0183f18"}, "peaks": [[59.012199, 115.0], [60.1464, 107.0], [61.228199, 109.0], [61.569401, 99.0], [63.405602, 106.0], [66.489799, 93.0], [71.012199, 318.0], [72.991501, 133.0], [75.007103, 146.0], [75.808601, 106.0], [85.028, 240.0], [87.0075, 205.0], [92.107697, 279.0], [99.007401, 261.0], [113.022903, 498.0], [116.739098, 111.0], [123.448097, 119.0], [128.464005, 130.0], [134.035797, 631.0], [151.962402, 111.0], [175.039001, 186.0], [193.049896, 677.0], [195.675293, 117.0], [249.062195, 516.0], [267.072388, 999.0], [378.580902, 124.0], [394.828491, 159.0], [410.420502, 159.0], [438.009186, 126.0], [443.119598, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kanokoside D (delta mass: 72.0234 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-SA3-CC:scan:6367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337549", "EXTRACTSCAN": "16010", "SCANS": "16010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-dc49d2b63c98d629211e"}, "peaks": [[57.126701, 14.0], [57.259201, 15.0], [59.007999, 18.0], [59.012299, 999.0], [59.014999, 10.0], [59.015499, 19.0], [70.0606, 16.0], [71.012299, 292.0], [73.028, 166.0], [73.691101, 15.0], [75.0065, 17.0], [83.012199, 72.0], [84.806396, 17.0], [89.022697, 97.0], [92.110397, 52.0], [93.268501, 18.0], [98.992897, 17.0], [101.022903, 310.0], [101.028999, 30.0], [113.022903, 116.0], [119.033096, 28.0], [131.034103, 23.0], [131.911194, 18.0], [134.036194, 27.0], [143.0336, 33.0], [149.044006, 39.0], [161.044403, 59.0], [193.049805, 52.0], [195.063705, 21.0], [197.145096, 18.0], [205.364502, 18.0], [272.573212, 22.0], [439.055786, 20.0], [519.206909, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Trihydroxy-4-(((2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 67.9974 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337550", "EXTRACTSCAN": "16011", "SCANS": "16011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06du-0904000000-be2263893021ebd9b58d"}, "peaks": [[137.023407, 228.0], [137.047897, 183.0], [155.033401, 394.0], [173.043503, 999.0], [193.047394, 570.0], [215.032593, 238.0], [358.075195, 239.0], [367.107788, 782.0], [389.076813, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Acetaminobenzoic acid (delta mass: 129.0428 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D7:scan:1019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337551", "EXTRACTSCAN": "16012", "SCANS": "16012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1922000000-0f75ff5c71a59039a564"}, "peaks": [[51.225899, 21.0], [59.013599, 37.0], [59.463902, 20.0], [76.611702, 20.0], [92.050797, 113.0], [102.956802, 45.0], [108.607597, 21.0], [128.035599, 30.0], [134.061203, 999.0], [177.0672, 170.0], [178.050995, 494.0], [219.113602, 112.0], [221.093399, 39.0], [239.005203, 26.0], [242.392593, 23.0], [245.093994, 35.0], [263.103912, 253.0], [289.082886, 90.0], [307.016907, 37.0], [307.093689, 472.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 528.111 Da; putative annotation: N/A; putative formula: C35H16N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-MS-13-Neg_01_5827:scan:2541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337552", "EXTRACTSCAN": "16013", "SCANS": "16013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0941170100-9b8cfbe67c9a133de016"}, "peaks": [[99.0084, 124.0], [103.002403, 55.0], [112.986603, 91.0], [113.024902, 399.0], [117.036201, 43.0], [133.014694, 57.0], [134.038498, 35.0], [150.064407, 51.0], [157.012604, 56.0], [159.067505, 46.0], [163.039307, 81.0], [175.024399, 98.0], [193.0327, 66.0], [193.051102, 444.0], [194.054306, 79.0], [217.048904, 43.0], [240.1017, 46.0], [248.9599, 48.0], [269.04599, 442.0], [269.068207, 61.0], [270.050293, 75.0], [270.317688, 36.0], [271.167603, 34.0], [278.933807, 33.0], [289.058685, 37.0], [333.045288, 132.0], [351.052307, 47.0], [358.085114, 34.0], [374.141388, 48.0], [427.070099, 43.0], [443.118286, 49.0], [482.098114, 42.0], [497.088806, 53.0], [498.097992, 75.0], [499.093811, 33.0], [499.180908, 52.0], [510.087189, 58.0], [527.103821, 999.0], [528.102783, 91.0], [529.126587, 46.0], [553.29187, 39.0], [599.215393, 42.0], [603.099976, 68.0], [604.111572, 49.0], [750.421875, 34.0], [793.542297, 36.0], [794.195618, 41.0], [794.359619, 39.0], [796.297913, 34.0], [797.153076, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 265.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S023:scan:9938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337553", "EXTRACTSCAN": "16014", "SCANS": "16014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920700000-5705f1d8e99dca6720f3"}, "peaks": [[127.045303, 21.0], [132.042404, 28.0], [134.061493, 116.0], [135.033707, 60.0], [135.059906, 21.0], [178.050797, 999.0], [179.053604, 235.0], [180.048996, 106.0], [191.054901, 59.0], [193.032593, 51.0], [195.070099, 34.0], [197.069107, 68.0], [198.070404, 34.0], [227.995697, 46.0], [249.099899, 53.0], [249.109695, 19.0], [255.045395, 49.0], [257.0914, 49.0], [263.095093, 40.0], [263.145508, 20.0], [265.097198, 40.0], [267.112701, 69.0], [267.130096, 89.0], [268.120911, 30.0], [321.139404, 22.0], [395.06311, 109.0], [396.062897, 36.0], [428.156708, 76.0], [437.15741, 26.0], [437.17099, 102.0], [437.194702, 26.0], [438.105011, 51.0], [438.152313, 26.0], [438.184814, 26.0], [439.139008, 115.0], [440.113708, 38.0], [440.144806, 51.0], [441.04129, 70.0], [441.065887, 179.0], [441.140503, 77.0], [441.215515, 51.0], [442.058685, 26.0], [442.104614, 224.0], [442.150787, 77.0], [443.04541, 26.0], [443.122711, 128.0], [443.146515, 26.0], [443.167999, 39.0], [443.194397, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU080253 3-Methylbenzoic acid|M-Toluic acid (delta mass: 28.0163 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_64:scan:5614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337554", "EXTRACTSCAN": "16015", "SCANS": "16015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3900000000-e91ceb437539a1bc32ef"}, "peaks": [[57.200199, 86.0], [61.0536, 88.0], [61.986599, 579.0], [65.997398, 137.0], [70.953903, 85.0], [72.792198, 175.0], [82.039703, 248.0], [92.023499, 95.0], [95.023903, 112.0], [98.301003, 113.0], [101.849899, 92.0], [109.039001, 108.0], [118.990799, 162.0], [119.048798, 179.0], [120.055801, 112.0], [121.040298, 127.0], [121.0504, 254.0], [135.044006, 658.0], [136.041107, 131.0], [136.050201, 549.0], [146.033905, 168.0], [155.371796, 113.0], [162.951599, 187.0], [163.038101, 999.0], [163.062195, 407.0], [163.074005, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Centrolobol (delta mass: 44.0474 Da; putative annotation: N/A; putative formula: H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:11407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337555", "EXTRACTSCAN": "16016", "SCANS": "16016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-3692000000-af1139cbc021cf78363e"}, "peaks": [[51.435001, 44.0], [51.908001, 53.0], [58.8372, 49.0], [59.3689, 58.0], [62.596401, 46.0], [67.371201, 49.0], [74.177696, 50.0], [74.336601, 62.0], [83.492996, 66.0], [84.227798, 60.0], [87.545601, 54.0], [101.2314, 52.0], [101.7407, 80.0], [125.097198, 67.0], [125.778, 62.0], [135.759201, 58.0], [153.506897, 58.0], [171.102493, 285.0], [172.106293, 65.0], [172.876495, 55.0], [177.105499, 71.0], [180.966293, 66.0], [183.138397, 69.0], [185.2099, 56.0], [191.107803, 279.0], [201.113403, 138.0], [206.462204, 79.0], [208.960999, 149.0], [209.118103, 145.0], [212.599106, 65.0], [297.149414, 120.0], [298.247192, 61.0], [299.165009, 999.0], [326.977814, 93.0], [343.212402, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 42.0089 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337556", "EXTRACTSCAN": "16017", "SCANS": "16017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3u-1900000000-7c136082654f2cbd6f6f"}, "peaks": [[71.0504, 355.0], [72.993401, 36.0], [80.966003, 20.0], [85.030098, 188.0], [85.320099, 20.0], [87.009102, 178.0], [87.926003, 33.0], [99.046204, 248.0], [101.025398, 693.0], [101.061699, 111.0], [102.949898, 202.0], [103.921204, 89.0], [104.309402, 22.0], [111.010002, 617.0], [111.0467, 84.0], [113.025803, 220.0], [123.946999, 33.0], [129.020203, 24.0], [129.056198, 187.0], [131.035294, 999.0], [146.9384, 98.0], [147.066498, 27.0], [150.162094, 21.0], [173.043701, 526.0], [174.048096, 23.0], [191.017899, 32.0], [191.054596, 951.0], [191.071899, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 158.1557 Da; putative annotation: N/A; putative formula: C7H18N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P57:scan:17445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337557", "EXTRACTSCAN": "16018", "SCANS": "16018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0928000000-28bb5b922694c192f61d"}, "peaks": [[113.022301, 999.0], [143.035904, 331.0], [161.046005, 728.0], [167.859802, 72.0], [218.928207, 548.0], [341.100403, 572.0], [341.109192, 391.0], [342.101807, 506.0], [377.11499, 542.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 532.1639 Da; putative annotation: N/A; putative formula: C34H31P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337558", "EXTRACTSCAN": "16019", "SCANS": "16019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-3908000000-98b2be562c6d71c4afbe"}, "peaks": [[59.013599, 117.0], [59.014, 122.0], [67.640297, 81.0], [71.013496, 109.0], [71.014099, 104.0], [87.0084, 106.0], [87.009201, 95.0], [89.0224, 98.0], [89.023201, 191.0], [89.024002, 286.0], [89.024803, 276.0], [89.025597, 174.0], [101.022003, 98.0], [101.023003, 186.0], [101.024002, 271.0], [101.024902, 245.0], [101.025902, 150.0], [113.0233, 83.0], [113.024399, 100.0], [143.031693, 85.0], [143.033295, 141.0], [143.034897, 171.0], [143.036606, 124.0], [161.044006, 98.0], [161.046005, 128.0], [161.047897, 99.0], [179.049103, 117.0], [179.051407, 345.0], [179.053696, 591.0], [179.056, 769.0], [179.058197, 599.0], [179.060501, 349.0], [179.062805, 111.0], [221.063797, 106.0], [221.066895, 125.0], [221.070099, 90.0], [341.100494, 118.0], [341.106506, 175.0], [341.112488, 162.0], [341.118408, 101.0], [383.09671, 115.0], [383.10379, 380.0], [383.110901, 703.0], [383.118011, 999.0], [383.125092, 870.0], [383.132294, 529.0], [383.139404, 214.0], [384.120789, 84.0], [485.149902, 119.0], [485.160004, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Gln (delta mass: 270.1224 Da; putative annotation: N/A; putative formula: C13H22N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:3512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337559", "EXTRACTSCAN": "16020", "SCANS": "16020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930010000-4be42f91c57ca1c5cc70"}, "peaks": [[82.030197, 84.0], [84.046204, 29.0], [89.055901, 14.0], [99.057297, 19.0], [109.042297, 29.0], [111.057899, 17.0], [114.768898, 17.0], [126.019897, 19.0], [127.051903, 413.0], [128.035904, 999.0], [135.9422, 16.0], [144.066498, 69.0], [145.061493, 395.0], [152.995102, 17.0], [168.065796, 27.0], [181.095795, 24.0], [194.091904, 216.0], [195.075699, 25.0], [199.266495, 16.0], [212.1026, 183.0], [227.200195, 25.0], [228.205597, 23.0], [238.083298, 299.0], [241.217194, 22.0], [256.094086, 414.0], [326.604004, 18.0], [446.283813, 17.0], [446.351013, 19.0], [452.9664, 17.0], [456.209198, 23.0], [482.225189, 84.0], [500.2388, 273.0], [544.218628, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 20.1669 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:25_b2t2_double_KO:scan:3392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337560", "EXTRACTSCAN": "16021", "SCANS": "16021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0970000000-cf5ee605719e8a6c9778"}, "peaks": [[65.043404, 153.0], [128.070801, 956.0], [142.6427, 159.0], [146.342407, 198.0], [163.123596, 156.0], [196.164398, 176.0], [210.083496, 200.0], [232.134003, 999.0], [255.966202, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 221.1046 Da; putative annotation: N/A; putative formula: C12H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337561", "EXTRACTSCAN": "16022", "SCANS": "16022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-7920000000-efb7e7e138941caa5515"}, "peaks": [[59.012402, 430.0], [71.012497, 439.0], [72.991501, 158.0], [75.007301, 142.0], [85.027702, 802.0], [95.012398, 242.0], [113.022598, 734.0], [121.028297, 411.0], [148.0755, 999.0], [149.014999, 128.0], [175.023697, 171.0], [176.107895, 153.0], [220.097, 791.0], [351.7789, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 238.0693 Da; putative annotation: N/A; putative formula: C11H15N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:2890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337562", "EXTRACTSCAN": "16023", "SCANS": "16023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9630000000-577851ab1a5d24934124"}, "peaks": [[59.0126, 852.0], [61.774799, 64.0], [64.741203, 77.0], [67.017601, 114.0], [68.996902, 546.0], [69.308601, 509.0], [71.012604, 552.0], [73.028, 147.0], [83.012604, 123.0], [89.023201, 303.0], [93.033501, 91.0], [95.049103, 281.0], [95.390503, 70.0], [96.778397, 164.0], [99.429001, 74.0], [101.0233, 502.0], [109.064598, 253.0], [119.033897, 184.0], [131.619705, 73.0], [137.059692, 855.0], [153.054901, 160.0], [170.537003, 69.0], [181.049896, 438.0], [195.066299, 371.0], [195.082108, 78.0], [213.075897, 142.0], [239.055603, 245.0], [257.066711, 999.0], [359.099609, 162.0], [419.122711, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 246.1117 Da; putative annotation: N/A; putative formula: C12H14N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337563", "EXTRACTSCAN": "16024", "SCANS": "16024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0117901000-41a566cca17aa12ff6ef"}, "peaks": [[119.0532, 59.0], [136.990707, 14.0], [145.034103, 43.0], [171.103394, 24.0], [175.039001, 32.0], [193.052505, 25.0], [276.441589, 20.0], [290.189789, 199.0], [306.170593, 63.0], [307.170898, 132.0], [316.169006, 699.0], [323.080688, 55.0], [375.188904, 29.0], [415.152313, 37.0], [436.221313, 999.0], [437.227203, 139.0], [470.117188, 39.0], [478.233704, 13.0], [518.290894, 41.0], [518.301575, 62.0], [638.355713, 46.0], [682.317993, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 235.1143 Da; putative annotation: N/A; putative formula: C12H17N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337564", "EXTRACTSCAN": "16025", "SCANS": "16025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-9710000000-af7106000c2969df6a21"}, "peaks": [[55.0257, 38.0], [55.057098, 48.0], [56.026699, 59.0], [56.0312, 29.0], [57.037201, 999.0], [57.061901, 39.0], [57.083199, 19.0], [58.040901, 265.0], [58.837601, 60.0], [59.0168, 699.0], [60.0191, 119.0], [60.0247, 20.0], [71.016296, 358.0], [71.037003, 54.0], [72.0187, 153.0], [73.033302, 126.0], [74.032898, 11.0], [75.012703, 44.0], [82.040802, 46.0], [83.014801, 99.0], [84.019798, 12.0], [85.029999, 230.0], [86.034203, 95.0], [87.015198, 72.0], [89.025497, 79.0], [90.030899, 36.0], [95.012703, 50.0], [96.0168, 25.0], [99.014198, 102.0], [99.044197, 440.0], [100.014503, 38.0], [100.050598, 245.0], [101.025299, 715.0], [102.028397, 318.0], [103.032501, 20.0], [113.025101, 480.0], [114.025398, 116.0], [119.035004, 98.0], [125.024803, 243.0], [126.026802, 172.0], [159.027695, 137.0], [160.036102, 130.0], [160.0457, 49.0], [161.045898, 599.0], [162.049103, 179.0], [251.113998, 385.0], [252.113998, 395.0], [252.139603, 61.0], [253.122894, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tuberonic acid glucoside (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:3213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337565", "EXTRACTSCAN": "16026", "SCANS": "16026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9510000000-f0ffafae1bf71c8f5da4"}, "peaks": [[59.0126, 999.0], [71.012604, 172.0], [72.007698, 15.0], [72.991699, 23.0], [73.028198, 160.0], [73.039497, 15.0], [74.023499, 62.0], [78.957802, 23.0], [83.012398, 42.0], [87.007599, 18.0], [87.055, 29.0], [88.0392, 87.0], [89.023102, 77.0], [96.968201, 24.0], [98.023399, 18.0], [101.023201, 223.0], [101.033798, 19.0], [113.023399, 41.0], [113.034401, 34.0], [113.070801, 23.0], [114.054703, 14.0], [116.049698, 19.0], [116.070602, 64.0], [119.033997, 28.0], [127.050102, 24.0], [129.102295, 56.0], [130.086304, 94.0], [131.045197, 32.0], [135.044296, 17.0], [140.070602, 14.0], [142.065399, 22.0], [143.118195, 16.0], [152.0103, 20.0], [153.065598, 19.0], [155.082001, 24.0], [157.097397, 15.0], [163.111801, 71.0], [169.076797, 20.0], [169.097305, 15.0], [181.061295, 23.0], [184.108505, 60.0], [187.107697, 15.0], [207.102203, 144.0], [276.838287, 62.0], [294.848114, 53.0], [312.858887, 38.0], [369.156891, 21.0], [385.209595, 25.0], [387.165985, 64.0], [429.175995, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside (delta mass: 54.0124 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337566", "EXTRACTSCAN": "16027", "SCANS": "16027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9301000000-77eada62ae849368dce5"}, "peaks": [[59.008499, 15.0], [59.014099, 999.0], [71.014198, 204.0], [73.030098, 98.0], [83.014198, 38.0], [85.0299, 88.0], [87.009102, 18.0], [89.024696, 195.0], [89.037201, 19.0], [101.025002, 221.0], [113.024696, 119.0], [119.035698, 84.0], [131.036407, 15.0], [143.035797, 18.0], [161.046402, 77.0], [179.0578, 22.0], [181.087906, 17.0], [185.120102, 39.0], [206.047897, 19.0], [209.120605, 28.0], [218.473495, 10.0], [298.791901, 11.0], [329.166107, 31.0], [347.171814, 108.0], [358.958801, 11.0], [389.195312, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Poliothyrsoside (delta mass: 46.0414 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:1782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337567", "EXTRACTSCAN": "16028", "SCANS": "16028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0350900000-08b7ee36a7aeaba1266d"}, "peaks": [[107.014, 36.0], [121.029602, 38.0], [125.024498, 37.0], [136.016602, 14.0], [137.024506, 11.0], [151.003693, 185.0], [153.019394, 52.0], [163.0401, 25.0], [177.019394, 29.0], [197.060898, 14.0], [242.058395, 335.0], [243.066193, 186.0], [283.082489, 19.0], [285.076996, 18.0], [297.061707, 122.0], [405.118896, 999.0], [405.146515, 14.0], [451.161285, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Bilirubin from METLIN (delta mass: 35.9776 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D158_NEG:scan:1136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337568", "EXTRACTSCAN": "16029", "SCANS": "16029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0490020000-78248e1c3ffebd84d31a"}, "peaks": [[54.488701, 58.0], [56.0751, 57.0], [122.060501, 69.0], [148.766205, 68.0], [148.774597, 91.0], [148.783295, 121.0], [148.8004, 112.0], [148.809799, 93.0], [169.624893, 66.0], [175.633194, 63.0], [187.445206, 53.0], [208.054306, 60.0], [213.102097, 124.0], [239.1185, 59.0], [241.134003, 100.0], [253.133408, 110.0], [283.108002, 193.0], [285.124115, 999.0], [328.330505, 60.0], [452.075989, 61.0], [583.254578, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 194.0941 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_61RZM_BESC-845-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run479:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337569", "EXTRACTSCAN": "16030", "SCANS": "16030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7790000000-a5656b1b0d8ffa94b5f4"}, "peaks": [[59.0131, 505.0], [59.489101, 21.0], [67.069397, 20.0], [71.013199, 109.0], [73.0289, 57.0], [74.025398, 23.0], [85.029099, 108.0], [89.0243, 32.0], [97.029297, 35.0], [101.0242, 141.0], [113.0242, 44.0], [115.039703, 47.0], [123.270401, 26.0], [143.035202, 39.0], [149.060303, 129.0], [153.464294, 26.0], [163.061005, 381.0], [191.943695, 25.0], [210.712906, 31.0], [263.976288, 31.0], [297.134003, 999.0], [325.080505, 26.0], [357.191315, 50.0], [357.30191, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 105.0289 Da; putative annotation: N/A; putative formula: H3N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_BLK4_ExCtrl-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run342:scan:489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337570", "EXTRACTSCAN": "16031", "SCANS": "16031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-1900040000-7a2e6e67e78403acb219"}, "peaks": [[54.056198, 10.0], [81.034203, 17.0], [83.049896, 261.0], [84.0532, 56.0], [96.959297, 11.0], [109.029297, 108.0], [110.032303, 19.0], [111.044998, 28.0], [115.920898, 60.0], [116.920898, 69.0], [116.928001, 15.0], [117.928703, 28.0], [121.029503, 738.0], [122.032898, 269.0], [123.045303, 165.0], [124.048599, 66.0], [137.014496, 18.0], [137.024399, 202.0], [138.027802, 72.0], [155.035095, 234.0], [156.0383, 75.0], [164.894897, 16.0], [165.896393, 24.0], [307.032104, 12.0], [310.747986, 11.0], [318.672089, 11.0], [405.118286, 59.0], [406.122101, 137.0], [447.022186, 13.0], [499.229492, 11.0], [507.9151, 10.0], [527.894714, 165.0], [528.158875, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 332.1206 Da; putative annotation: N/A; putative formula: C17H22N2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098375_n:scan:1191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337571", "EXTRACTSCAN": "16032", "SCANS": "16032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mt-8921000000-a83eb200569ab041b62d"}, "peaks": [[51.647301, 93.0], [59.012402, 999.0], [60.5415, 91.0], [71.012199, 253.0], [83.048698, 165.0], [85.027802, 178.0], [87.007202, 101.0], [89.022903, 258.0], [96.958298, 254.0], [97.063904, 116.0], [99.043602, 225.0], [99.848297, 95.0], [101.022301, 131.0], [113.023003, 131.0], [123.043297, 149.0], [125.023003, 138.0], [127.0392, 128.0], [137.023804, 123.0], [151.037796, 89.0], [162.598801, 109.0], [167.033905, 667.0], [168.038193, 130.0], [169.013, 201.0], [179.055405, 204.0], [183.028793, 142.0], [184.037399, 202.0], [189.0914, 331.0], [197.0448, 122.0], [199.061996, 96.0], [211.094894, 99.0], [226.395203, 115.0], [235.170593, 88.0], [295.133698, 538.0], [311.078186, 351.0], [391.099487, 112.0], [451.127289, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 294.2189 Da; putative annotation: (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid; putative formula: C18H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337572", "EXTRACTSCAN": "16033", "SCANS": "16033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-6934000000-946372aa785dd380ddc3"}, "peaks": [[50.941502, 26.0], [54.7342, 23.0], [54.882, 23.0], [57.574699, 23.0], [59.012501, 282.0], [71.012398, 419.0], [72.991699, 146.0], [75.007599, 49.0], [78.547302, 25.0], [85.028, 76.0], [87.0438, 157.0], [87.122803, 31.0], [89.022903, 265.0], [91.7976, 124.0], [97.028198, 60.0], [101.022903, 194.0], [107.040604, 25.0], [113.022903, 123.0], [119.033501, 131.0], [119.048798, 85.0], [123.043701, 49.0], [125.023003, 337.0], [126.382599, 29.0], [127.706596, 30.0], [133.028305, 78.0], [135.043793, 482.0], [135.053207, 49.0], [136.047104, 41.0], [147.2715, 37.0], [161.0233, 276.0], [162.026993, 30.0], [163.038696, 101.0], [165.092102, 27.0], [179.033401, 148.0], [197.044403, 97.0], [223.1698, 518.0], [224.173904, 38.0], [229.987503, 32.0], [230.080902, 37.0], [235.130798, 31.0], [235.170395, 42.0], [263.056091, 34.0], [275.201691, 81.0], [285.04071, 31.0], [293.212006, 128.0], [311.222198, 999.0], [312.226898, 82.0], [353.233612, 42.0], [588.534973, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 328.1524 Da; putative annotation: (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid; putative formula: C16H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337573", "EXTRACTSCAN": "16034", "SCANS": "16034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-4911000000-cb6bc16fa58949ab9a11"}, "peaks": [[57.033298, 83.0], [59.012501, 256.0], [60.118099, 65.0], [65.019302, 87.0], [69.033302, 126.0], [71.012604, 335.0], [77.062599, 78.0], [77.219902, 78.0], [84.990303, 87.0], [85.028297, 154.0], [89.023102, 453.0], [101.023399, 167.0], [113.023201, 177.0], [119.033897, 226.0], [127.0755, 160.0], [137.097107, 106.0], [139.111893, 316.0], [145.028107, 129.0], [147.914505, 82.0], [151.060303, 321.0], [158.349594, 83.0], [174.170303, 84.0], [179.055405, 119.0], [180.8806, 95.0], [183.101593, 999.0], [197.117996, 189.0], [225.112, 133.0], [295.103302, 245.0], [313.114014, 327.0], [367.447296, 108.0], [479.138885, 88.0], [479.215607, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 182.0519 Da; putative annotation: N/A; putative formula: C16H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:3436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337574", "EXTRACTSCAN": "16035", "SCANS": "16035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9726000000-ad5ca3e88424e8114c02"}, "peaks": [[59.013599, 113.0], [66.720802, 19.0], [67.938004, 18.0], [71.013901, 43.0], [72.988899, 25.0], [72.992996, 999.0], [73.029404, 33.0], [74.990799, 49.0], [75.008598, 76.0], [85.029198, 58.0], [89.0065, 32.0], [89.024803, 31.0], [92.060699, 23.0], [92.0662, 22.0], [101.024399, 85.0], [103.0037, 53.0], [113.024498, 356.0], [116.454399, 24.0], [128.893906, 22.0], [129.001801, 31.0], [131.035004, 268.0], [133.014206, 108.0], [175.024506, 219.0], [180.656097, 26.0], [191.002701, 50.0], [199.924393, 23.0], [205.209198, 26.0], [209.012695, 201.0], [213.125, 31.0], [238.084, 90.0], [260.064789, 31.0], [260.101898, 47.0], [278.753906, 25.0], [303.150787, 23.0], [304.090912, 137.0], [357.1185, 29.0], [375.086792, 526.0], [375.129913, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 812.4199 Da; putative annotation: N/A; putative formula: C36H61N8O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "973.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337575", "EXTRACTSCAN": "16036", "SCANS": "16036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-4910000004-6bfa6f940bc9dc8db08d"}, "peaks": [[71.012497, 219.0], [72.348503, 27.0], [72.9916, 24.0], [73.028099, 183.0], [73.893402, 25.0], [83.012398, 79.0], [85.028, 32.0], [87.007103, 33.0], [89.023003, 200.0], [96.998398, 41.0], [97.028099, 120.0], [101.023102, 955.0], [105.119499, 22.0], [106.7994, 24.0], [113.023201, 106.0], [115.039001, 62.0], [119.033897, 72.0], [125.023102, 44.0], [134.504501, 25.0], [143.033798, 183.0], [161.044403, 248.0], [163.060394, 178.0], [169.474503, 26.0], [201.744598, 23.0], [205.071198, 139.0], [247.082001, 145.0], [274.289001, 28.0], [376.374695, 32.0], [450.221802, 25.0], [840.847717, 28.0], [889.82312, 27.0], [927.460022, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 182.1682 Da; putative annotation: N/A; putative formula: C12H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_PPLBlank_Neg_MS2_rep1:scan:3448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337576", "EXTRACTSCAN": "16037", "SCANS": "16037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y1-9650000000-a309d9300cdde59ffd37"}, "peaks": [[51.8909, 49.0], [57.033401, 57.0], [59.012798, 428.0], [62.863602, 47.0], [63.790298, 55.0], [64.633003, 56.0], [67.320801, 56.0], [67.341103, 70.0], [67.551003, 71.0], [71.012802, 209.0], [80.060402, 53.0], [80.063904, 74.0], [80.163803, 55.0], [82.541702, 55.0], [87.007797, 95.0], [88.779602, 47.0], [89.023399, 999.0], [97.064697, 76.0], [99.924896, 160.0], [103.079002, 61.0], [104.572701, 66.0], [115.919502, 119.0], [116.927498, 717.0], [120.045502, 48.0], [171.438004, 53.0], [183.102295, 67.0], [199.1698, 928.0], [200.173599, 122.0], [209.226303, 135.0], [209.2379, 121.0], [225.221893, 143.0], [270.207703, 71.0], [271.118713, 163.0], [271.191895, 177.0], [271.228394, 577.0], [271.599487, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Cystine (delta mass: 71.9852 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_1:scan:3008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337577", "EXTRACTSCAN": "16038", "SCANS": "16038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7910000000-1f866ba823dc71712fd4"}, "peaks": [[64.952797, 295.0], [71.991699, 113.0], [71.999397, 45.0], [74.007103, 999.0], [86.024498, 449.0], [102.0047, 162.0], [114.0187, 157.0], [117.994698, 29.0], [120.013, 930.0], [145.9944, 145.0], [148.007797, 81.0], [151.983994, 412.0], [191.998505, 241.0], [239.019608, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 299.9907 Da; putative annotation: N/A; putative formula: C14H4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:7754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337578", "EXTRACTSCAN": "16039", "SCANS": "16039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-2931000000-079694e47d1c6b40bc40"}, "peaks": [[59.013302, 179.0], [71.013397, 293.0], [73.029099, 171.0], [83.013496, 85.0], [85.029198, 160.0], [87.0084, 42.0], [89.024101, 77.0], [95.013603, 57.0], [99.008698, 116.0], [101.024399, 354.0], [113.024498, 212.0], [117.0196, 117.0], [123.008797, 207.0], [125.024498, 492.0], [135.045303, 36.0], [137.024399, 56.0], [141.019394, 45.0], [151.003494, 36.0], [161.045502, 299.0], [163.003601, 264.0], [165.019501, 122.0], [166.998398, 159.0], [169.014206, 999.0], [170.017502, 76.0], [173.024399, 38.0], [190.998703, 46.0], [191.035095, 77.0], [193.050598, 38.0], [203.035202, 63.0], [206.993393, 38.0], [209.009094, 250.0], [219.029999, 43.0], [229.014603, 49.0], [235.024506, 58.0], [245.009094, 72.0], [247.025101, 74.0], [249.040802, 41.0], [269.102905, 379.0], [270.106506, 49.0], [273.003815, 61.0], [275.019714, 173.0], [300.99881, 378.0], [302.002411, 77.0], [315.331299, 36.0], [353.806213, 39.0], [363.03479, 75.0], [385.030396, 54.0], [385.532104, 60.0], [415.160187, 193.0], [416.164215, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 623.4647 Da; putative annotation: N/A; putative formula: C42H61N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.563000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:384_SFG-GM_n:scan:4484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337579", "EXTRACTSCAN": "16040", "SCANS": "16040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-7976000000-ddd0e377023bfa2e6284"}, "peaks": [[78.958199, 101.0], [83.012901, 115.0], [87.008003, 888.0], [89.023499, 122.0], [97.028801, 38.0], [98.060501, 46.0], [100.039497, 54.0], [101.023499, 127.0], [109.028297, 31.0], [112.039497, 49.0], [113.0233, 132.0], [119.034103, 89.0], [126.055099, 148.0], [138.055206, 85.0], [142.0504, 192.0], [143.034195, 71.0], [150.055099, 46.0], [154.050293, 284.0], [168.065903, 80.0], [170.044998, 113.0], [179.056793, 42.0], [184.060593, 58.0], [215.790695, 42.0], [215.8125, 72.0], [233.897903, 36.0], [272.078094, 39.0], [283.263489, 29.0], [290.088013, 999.0], [291.090515, 68.0], [305.00589, 30.0], [305.047791, 30.0], [308.299011, 36.0], [345.306091, 34.0], [377.193787, 62.0], [377.245911, 796.0], [395.2565, 95.0], [581.182495, 74.0], [730.40863, 36.0], [860.157776, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 224.0893 Da; putative annotation: N/A; putative formula: C8H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S2_W1:scan:1045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337580", "EXTRACTSCAN": "16041", "SCANS": "16041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5910000000-af589f72b17fda8c7bfc"}, "peaks": [[58.838402, 11.0], [59.014099, 977.0], [71.012802, 12.0], [73.029404, 18.0], [80.966698, 32.0], [85.027496, 30.0], [89.0242, 157.0], [101.025703, 49.0], [103.039101, 305.0], [119.034203, 94.0], [127.0383, 42.0], [131.069305, 59.0], [133.047699, 11.0], [145.050598, 17.0], [163.007004, 12.0], [163.059998, 999.0], [165.055695, 96.0], [167.046097, 12.0], [169.048599, 12.0], [176.016403, 31.0], [179.084198, 12.0], [179.121399, 44.0], [181.047897, 31.0], [185.042694, 19.0], [187.051697, 67.0], [199.059494, 89.0], [221.076004, 28.0], [223.081207, 216.0], [223.106293, 14.0], [229.036194, 14.0], [233.105194, 25.0], [283.18219, 24.0], [387.084015, 28.0], [387.200104, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 463.9545 Da; putative annotation: N/A; putative formula: C20H16OS6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337581", "EXTRACTSCAN": "16042", "SCANS": "16042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-4913000000-d6dc6d20ae5e947a646e"}, "peaks": [[59.013699, 100.0], [71.013298, 358.0], [73.028603, 137.0], [75.007004, 50.0], [83.013901, 74.0], [85.0289, 320.0], [87.008797, 82.0], [89.023903, 582.0], [93.032097, 44.0], [96.959396, 43.0], [99.008003, 106.0], [101.0242, 815.0], [103.003197, 72.0], [109.028702, 59.0], [111.008698, 60.0], [113.0242, 312.0], [119.034798, 130.0], [121.0289, 243.0], [125.024101, 156.0], [129.018097, 68.0], [131.035294, 86.0], [135.042694, 43.0], [137.023697, 62.0], [149.044907, 68.0], [151.004196, 110.0], [151.0401, 54.0], [159.030197, 64.0], [161.020706, 62.0], [161.044495, 256.0], [163.041504, 64.0], [167.034607, 72.0], [173.046799, 72.0], [179.034805, 42.0], [191.056, 999.0], [192.0578, 48.0], [249.061005, 41.0], [249.134705, 192.0], [255.029602, 117.0], [271.025909, 258.0], [285.039886, 63.0], [289.071686, 46.0], [299.076904, 61.0], [300.028992, 809.0], [301.037201, 365.0], [337.092102, 64.0], [365.18161, 53.0], [371.097992, 42.0], [387.200989, 77.0], [609.150208, 289.0], [610.153076, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 714.2607 Da; putative annotation: N/A; putative formula: C41H39N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1217.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8257:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337582", "EXTRACTSCAN": "16043", "SCANS": "16043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1521590000-7f6d5a7a8a200b3d02b9"}, "peaks": [[87.009003, 48.0], [89.025002, 33.0], [99.0457, 197.0], [101.025803, 73.0], [113.024399, 106.0], [113.060204, 40.0], [119.036003, 33.0], [125.025101, 17.0], [141.017899, 11.0], [141.056107, 86.0], [143.033493, 90.0], [149.045105, 16.0], [161.044907, 175.0], [179.057098, 143.0], [189.075897, 24.0], [201.078201, 16.0], [203.054703, 153.0], [204.060699, 11.0], [221.065201, 128.0], [261.098602, 66.0], [263.077087, 31.0], [281.089691, 12.0], [303.108612, 75.0], [304.110413, 14.0], [305.086212, 14.0], [323.099091, 85.0], [341.109406, 38.0], [363.127808, 15.0], [423.153992, 11.0], [485.151093, 781.0], [486.153412, 84.0], [503.163788, 189.0], [504.157013, 20.0], [585.205017, 999.0], [586.209778, 141.0], [587.218628, 26.0], [629.17572, 16.0], [631.215881, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:4 (delta mass: 811.6098 Da; putative annotation: N/A; putative formula: C46H86NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1578.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S07:scan:3634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337583", "EXTRACTSCAN": "16044", "SCANS": "16044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0045000900-3c2aa9864cd287c972ee"}, "peaks": [[140.0121, 37.0], [196.038193, 35.0], [205.195999, 11.0], [255.233093, 16.0], [259.243195, 63.0], [281.248993, 30.0], [283.264587, 434.0], [284.268311, 17.0], [300.963104, 15.0], [303.233612, 585.0], [304.236511, 26.0], [480.310608, 36.0], [716.519897, 22.0], [766.540222, 999.0], [767.543274, 94.0], [1578.154785, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:4 (delta mass: 785.5937 Da; putative annotation: N/A; putative formula: C44H84NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1552.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S09:scan:3601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337584", "EXTRACTSCAN": "16045", "SCANS": "16045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0044000900-1a469becd2f7d6627913"}, "peaks": [[140.0121, 38.0], [196.0383, 32.0], [205.195999, 13.0], [259.243195, 59.0], [283.264709, 438.0], [284.268402, 23.0], [303.233704, 568.0], [304.237, 26.0], [480.310211, 43.0], [766.540588, 999.0], [767.543518, 111.0], [791.542114, 12.0], [792.551025, 19.0], [1552.134644, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 743.5847 Da; putative annotation: N/A; putative formula: C49H77NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "954.661000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_13:scan:20184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337585", "EXTRACTSCAN": "16046", "SCANS": "16046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000000009-ea5876d5bff772c75aef"}, "peaks": [[193.063599, 496.0], [708.00238, 73.0], [777.538513, 401.0], [908.629883, 314.0], [908.634705, 423.0], [908.644287, 160.0], [908.644287, 314.0], [908.644287, 408.0], [908.649109, 489.0], [908.649109, 751.0], [908.65387, 481.0], [908.658691, 343.0], [909.597778, 467.0], [909.645691, 241.0], [909.655273, 416.0], [910.211304, 168.0], [910.657227, 999.0], [910.74353, 168.0], [910.848999, 284.0], [954.973511, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337586", "EXTRACTSCAN": "16047", "SCANS": "16047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9330000000-0f910cac73681374c171"}, "peaks": [[55.018501, 43.0], [57.033798, 80.0], [59.0131, 349.0], [60.9925, 43.0], [65.998001, 40.0], [68.013702, 48.0], [70.028999, 44.0], [71.013199, 354.0], [72.9925, 199.0], [73.028999, 118.0], [75.008301, 257.0], [78.394302, 81.0], [78.398003, 78.0], [80.531799, 54.0], [85.029099, 252.0], [87.0084, 472.0], [88.987701, 472.0], [89.023903, 123.0], [93.0093, 48.0], [97.0289, 48.0], [99.008499, 66.0], [100.988503, 41.0], [101.0243, 273.0], [103.003502, 151.0], [105.048103, 42.0], [111.614098, 47.0], [112.0037, 67.0], [113.0243, 202.0], [127.221497, 43.0], [129.019501, 217.0], [133.014404, 140.0], [141.593094, 41.0], [161.0457, 86.0], [181.072006, 45.0], [207.050797, 89.0], [251.076599, 103.0], [297.082886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 43.9113 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.967000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolLyoph:scan:3604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337587", "EXTRACTSCAN": "16048", "SCANS": "16048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-e2ea8c3d8478c03b97dd"}, "peaks": [[147.032501, 21.0], [160.040298, 115.0], [162.055893, 999.0], [188.035202, 87.0], [206.0457, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribose (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:5221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337588", "EXTRACTSCAN": "16049", "SCANS": "16049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9700000000-2b8657bca6194a30c992"}, "peaks": [[51.560101, 39.0], [57.4631, 35.0], [59.013401, 781.0], [71.013603, 488.0], [78.9589, 967.0], [78.963898, 67.0], [80.963203, 623.0], [81.034599, 50.0], [83.013901, 165.0], [85.029404, 457.0], [89.024399, 626.0], [90.233299, 44.0], [97.029404, 95.0], [101.024597, 180.0], [131.034698, 242.0], [136.099304, 335.0], [158.925598, 46.0], [160.929398, 332.0], [161.045593, 716.0], [178.815796, 318.0], [178.940308, 424.0], [179.035797, 130.0], [179.056, 999.0], [179.074097, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 361.1012 Da; putative annotation: N/A; putative formula: C17H20N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337589", "EXTRACTSCAN": "16050", "SCANS": "16050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fka-7920010000-ad38234bd22ee6b291f5"}, "peaks": [[71.012398, 600.0], [72.007698, 68.0], [73.028, 363.0], [78.957703, 61.0], [81.0336, 50.0], [83.012703, 100.0], [85.028198, 87.0], [87.0075, 65.0], [89.023003, 594.0], [95.012703, 53.0], [97.027802, 226.0], [98.023399, 999.0], [98.029503, 69.0], [99.018997, 475.0], [99.027, 118.0], [100.022202, 77.0], [101.023102, 956.0], [101.029198, 59.0], [112.0392, 65.0], [113.0233, 282.0], [113.034599, 158.0], [115.038902, 47.0], [119.033897, 239.0], [119.048897, 604.0], [120.052002, 238.0], [124.040298, 48.0], [128.0345, 142.0], [131.0336, 65.0], [140.070297, 62.0], [143.034103, 114.0], [145.013306, 120.0], [151.050598, 71.0], [161.044495, 654.0], [161.056503, 55.0], [179.055099, 447.0], [183.076904, 55.0], [219.077698, 143.0], [220.0811, 90.0], [221.065994, 654.0], [222.088806, 63.0], [240.098099, 132.0], [241.102997, 50.0], [263.078491, 110.0], [281.088898, 47.0], [318.109589, 63.0], [319.113586, 103.0], [393.1539, 46.0], [486.171295, 127.0], [504.184387, 305.0], [522.192627, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 673.6369 Da; putative annotation: N/A; putative formula: C44H83NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "852.693000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337590", "EXTRACTSCAN": "16051", "SCANS": "16051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5900003080-fb471e9d4685b146b4e2"}, "peaks": [[71.012497, 170.0], [87.0075, 19.0], [89.023201, 472.0], [101.0233, 274.0], [113.023399, 122.0], [119.033997, 241.0], [131.034103, 40.0], [143.034302, 70.0], [149.044998, 32.0], [161.0448, 84.0], [179.055496, 209.0], [409.366486, 28.0], [434.399597, 11.0], [672.629272, 369.0], [690.640015, 53.0], [814.674622, 15.0], [834.664124, 18.0], [852.69281, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 368.1833 Da; putative annotation: N/A; putative formula: C19H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097033_n:scan:830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337591", "EXTRACTSCAN": "16052", "SCANS": "16052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0o70-8930010000-cbe637199c21b2e6f05b"}, "peaks": [[57.172001, 87.0], [59.012402, 896.0], [62.158798, 85.0], [71.012299, 534.0], [85.027901, 165.0], [89.023003, 922.0], [91.903801, 148.0], [101.023003, 701.0], [113.023102, 999.0], [119.033897, 361.0], [143.034302, 165.0], [146.266403, 102.0], [161.044205, 209.0], [165.266693, 111.0], [167.009705, 146.0], [176.314697, 113.0], [179.055496, 229.0], [200.376602, 112.0], [205.122803, 177.0], [221.066101, 201.0], [233.106598, 118.0], [269.018311, 465.0], [547.241577, 413.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:102040 (delta mass: 217.1131 Da; putative annotation: N/A; putative formula: C12H16N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0292_2:scan:4547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337592", "EXTRACTSCAN": "16053", "SCANS": "16053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-64f8c2defee7cf38b17c"}, "peaks": [[131.081406, 155.0], [156.076996, 17.0], [173.1035, 999.0], [174.107101, 25.0], [216.109695, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 652.3464 Da; putative annotation: N/A; putative formula: C27H52N6O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:13052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337593", "EXTRACTSCAN": "16054", "SCANS": "16054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9712000000-888f46738e03614fe39a"}, "peaks": [[55.073898, 283.0], [59.0131, 733.0], [71.013199, 884.0], [76.710999, 307.0], [77.896698, 286.0], [85.015297, 318.0], [87.138802, 322.0], [89.024002, 999.0], [100.569702, 327.0], [101.024101, 623.0], [112.985397, 691.0], [113.024399, 515.0], [132.299805, 312.0], [134.172806, 358.0], [176.5401, 367.0], [179.055801, 443.0], [215.118195, 365.0], [266.498596, 441.0], [323.021912, 348.0], [332.687805, 370.0], [395.051086, 369.0], [507.804413, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Acetylsalicortin (delta mass: 512.1311 Da; putative annotation: N/A; putative formula: C18H28N2O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_GE2_01_8327:scan:415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337594", "EXTRACTSCAN": "16055", "SCANS": "16055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-0900500000-3968550b4295ba909396"}, "peaks": [[83.050903, 100.0], [93.036201, 11.0], [107.050598, 11.0], [109.030602, 116.0], [111.044098, 377.0], [113.022797, 16.0], [121.028397, 90.0], [123.0448, 638.0], [127.0411, 37.0], [137.023697, 326.0], [138.022995, 13.0], [143.0336, 20.0], [151.035202, 22.0], [155.0345, 752.0], [156.0383, 20.0], [161.050201, 18.0], [165.057693, 12.0], [173.044998, 11.0], [179.031006, 14.0], [203.057404, 75.0], [204.061401, 15.0], [205.088104, 33.0], [213.059601, 48.0], [214.061905, 10.0], [267.089386, 12.0], [281.070312, 13.0], [299.079895, 27.0], [317.087585, 16.0], [327.105194, 32.0], [359.096497, 75.0], [405.118713, 159.0], [423.134888, 120.0], [465.139801, 999.0], [466.139587, 150.0], [507.154999, 10.0], [559.191528, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 592.2217 Da; putative annotation: N/A; putative formula: C28H32N8O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337595", "EXTRACTSCAN": "16056", "SCANS": "16056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9810011200-185346174b19c838444c"}, "peaks": [[55.017502, 71.0], [58.0047, 43.0], [59.0126, 224.0], [68.996902, 85.0], [69.033203, 72.0], [71.012497, 593.0], [73.028198, 415.0], [81.033302, 40.0], [83.012497, 421.0], [85.028099, 138.0], [85.999702, 95.0], [87.007698, 61.0], [89.023201, 49.0], [95.012497, 95.0], [97.028198, 319.0], [99.007599, 252.0], [101.023102, 661.0], [109.028297, 40.0], [113.023201, 288.0], [113.994598, 29.0], [115.038803, 207.0], [119.0336, 48.0], [125.0233, 252.0], [127.039497, 26.0], [143.033905, 183.0], [161.044601, 999.0], [175.060303, 119.0], [193.071198, 77.0], [235.082108, 344.0], [277.092712, 65.0], [291.10849, 250.0], [351.125702, 35.0], [354.644714, 29.0], [369.139496, 60.0], [411.149902, 60.0], [453.158813, 67.0], [459.113708, 31.0], [467.175812, 51.0], [527.198303, 43.0], [531.188171, 31.0], [537.252808, 32.0], [545.208374, 208.0], [587.214111, 53.0], [615.211975, 30.0], [629.231384, 272.0], [647.242126, 276.0], [648.054321, 29.0], [675.231384, 33.0], [707.261475, 532.0], [753.269226, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GUANOSINE 5'-MONOPHOSPHATE (delta mass: 79.9669 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:4791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337596", "EXTRACTSCAN": "16057", "SCANS": "16057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-0f987c134ccde2d66333"}, "peaks": [[68.334, 16.0], [70.173599, 17.0], [75.808502, 16.0], [75.809097, 17.0], [78.956703, 84.0], [78.957397, 322.0], [78.958, 656.0], [78.958702, 999.0], [78.959396, 957.0], [78.959999, 606.0], [78.960701, 280.0], [78.961403, 82.0], [78.961998, 32.0], [78.9627, 29.0], [78.963402, 21.0], [88.2705, 17.0], [93.944397, 17.0], [130.139008, 17.0], [133.012894, 18.0], [133.014404, 26.0], [133.015793, 28.0], [133.017303, 20.0], [150.0401, 27.0], [150.041901, 32.0], [150.043594, 27.0], [158.9216, 37.0], [158.923492, 68.0], [158.9254, 95.0], [158.927307, 80.0], [158.929199, 46.0], [158.931107, 17.0], [185.357407, 19.0], [185.359802, 20.0], [185.362106, 16.0], [213.480194, 17.0], [213.4832, 20.0], [213.486099, 19.0], [280.44989, 16.0], [280.454407, 18.0], [344.034302, 30.0], [344.040314, 39.0], [344.046387, 34.0], [344.052399, 21.0], [349.955597, 19.0], [349.961792, 25.0], [349.967987, 25.0], [349.974213, 18.0], [397.459015, 17.0], [397.466492, 20.0], [397.473999, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-Acetyl-2-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)hexopyranose (delta mass: 46.0019 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_BG5_01_3283:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337597", "EXTRACTSCAN": "16058", "SCANS": "16058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0593000000-06dfc9061103c37f35d2"}, "peaks": [[79.0159, 118.0], [145.026794, 409.0], [163.038803, 323.0], [187.039902, 326.0], [201.052002, 298.0], [229.056396, 999.0], [289.093994, 291.0], [367.099701, 553.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 266.1883 Da; putative annotation: N/A; putative formula: C16H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337598", "EXTRACTSCAN": "16059", "SCANS": "16059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7961700000-855e22b2610fd3e67d08"}, "peaks": [[51.026699, 51.0], [53.543499, 24.0], [59.013401, 101.0], [64.749298, 23.0], [71.013603, 124.0], [72.992897, 66.0], [73.743896, 24.0], [75.008698, 154.0], [77.2994, 24.0], [85.029404, 189.0], [87.0084, 99.0], [89.0242, 51.0], [92.061699, 35.0], [95.013702, 28.0], [99.008598, 60.0], [101.0243, 41.0], [103.003304, 77.0], [109.065399, 30.0], [112.097298, 25.0], [113.017197, 39.0], [113.024399, 501.0], [115.002998, 25.0], [117.0187, 28.0], [123.100197, 26.0], [131.035004, 31.0], [152.995499, 81.0], [153.814194, 24.0], [157.013794, 72.0], [172.020798, 26.0], [175.024796, 168.0], [193.035904, 145.0], [217.604599, 27.0], [255.2332, 621.0], [265.180511, 48.0], [283.058807, 50.0], [283.191315, 255.0], [391.226715, 192.0], [438.803802, 32.0], [441.212708, 38.0], [459.222809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenyllactic acid - 40.0 eV (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:1302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337599", "EXTRACTSCAN": "16060", "SCANS": "16060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0900000000-7ef62dc88a30670d4e43"}, "peaks": [[106.046204, 70.0], [107.046997, 70.0], [117.036797, 110.0], [119.052299, 552.0], [133.030701, 157.0], [134.037094, 861.0], [135.045197, 999.0], [135.054703, 99.0], [163.040894, 931.0], [181.0495, 910.0], [203.035507, 242.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 346.1623 Da; putative annotation: N/A; putative formula: C16H26O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337600", "EXTRACTSCAN": "16061", "SCANS": "16061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3910000000-9a5fc467c5476fdef6b7"}, "peaks": [[59.012798, 131.0], [71.012703, 97.0], [73.028503, 286.0], [81.0336, 16.0], [83.012802, 74.0], [85.028397, 33.0], [87.007599, 12.0], [89.0233, 53.0], [95.012703, 11.0], [97.028397, 177.0], [99.043999, 13.0], [101.0233, 999.0], [103.039001, 57.0], [113.023201, 62.0], [115.039001, 92.0], [119.033798, 29.0], [125.0233, 21.0], [131.033798, 42.0], [143.033905, 199.0], [145.049698, 21.0], [161.044495, 427.0], [163.060196, 192.0], [205.070801, 114.0], [247.081604, 169.0], [265.092987, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 27.9854 Da; putative annotation: N/A; putative formula: CHO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337601", "EXTRACTSCAN": "16062", "SCANS": "16062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-7589000000-38185d1a6650551ea39f"}, "peaks": [[54.7411, 26.0], [56.555801, 25.0], [56.6171, 25.0], [59.0135, 29.0], [67.554604, 33.0], [81.851501, 34.0], [87.008301, 69.0], [92.282997, 32.0], [96.9599, 651.0], [111.788902, 39.0], [113.232803, 34.0], [138.970398, 211.0], [180.9814, 285.0], [184.060898, 49.0], [226.986694, 334.0], [282.028992, 605.0], [328.034302, 999.0], [328.115601, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305125 Yohimbic Acid (delta mass: 44.018 Da; putative annotation: N/A; putative formula: C2H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_25:scan:4245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337602", "EXTRACTSCAN": "16063", "SCANS": "16063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000000-8b198cbfc4c2f724c299"}, "peaks": [[116.916603, 86.0], [321.181396, 153.0], [339.171387, 999.0], [340.181885, 17.0], [365.124786, 356.0], [383.183594, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 238.139 Da; putative annotation: N/A; putative formula: C14H22OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060135:scan:2211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337603", "EXTRACTSCAN": "16064", "SCANS": "16064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0931000000-f92a1b6fe7cb7ed3aa07"}, "peaks": [[105.588501, 15.0], [113.0242, 68.0], [113.972298, 15.0], [114.510399, 15.0], [114.912697, 16.0], [119.581596, 18.0], [124.064102, 16.0], [129.166702, 13.0], [131.034607, 45.0], [131.459305, 21.0], [131.494598, 34.0], [131.500595, 48.0], [131.505997, 55.0], [131.515594, 30.0], [131.521301, 33.0], [131.528198, 34.0], [131.533997, 43.0], [131.539902, 24.0], [131.545303, 19.0], [131.5504, 18.0], [131.557999, 21.0], [131.568604, 15.0], [131.610992, 25.0], [138.468002, 14.0], [142.855606, 19.0], [143.639099, 17.0], [151.0784, 15.0], [175.024307, 106.0], [193.034805, 999.0], [193.785095, 13.0], [195.3806, 17.0], [198.653595, 21.0], [205.647003, 14.0], [235.827499, 14.0], [255.065506, 576.0], [258.282288, 15.0], [273.728699, 14.0], [281.118591, 13.0], [308.399811, 17.0], [340.468414, 15.0], [383.169586, 187.0], [387.200714, 60.0], [387.282898, 17.0], [390.523285, 17.0], [420.713196, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 67.9888 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_E_NEG:scan:2822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337604", "EXTRACTSCAN": "16065", "SCANS": "16065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0190000000-769f1c66fe6ada5a60b4"}, "peaks": [[70.129799, 22.0], [83.050697, 25.0], [112.986504, 72.0], [136.137207, 19.0], [159.082199, 30.0], [161.098007, 38.0], [165.094696, 22.0], [190.064804, 46.0], [205.068497, 19.0], [205.087708, 999.0], [219.845795, 36.0], [220.848007, 37.0], [245.067703, 28.0], [249.077698, 594.0], [253.047897, 23.0], [271.059296, 46.0], [273.062592, 90.0], [287.0802, 35.0], [291.074005, 82.0], [301.900696, 21.0], [317.140991, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Buxifoliadine A (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:5127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337605", "EXTRACTSCAN": "16066", "SCANS": "16066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0009700000-c5c99d502a830dbb4280"}, "peaks": [[322.10791, 202.0], [348.123596, 24.0], [360.1604, 21.0], [376.155212, 773.0], [391.178986, 244.0], [406.202209, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 306.0136 Da; putative annotation: N/A; putative formula: C13H2N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_27:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337606", "EXTRACTSCAN": "16067", "SCANS": "16067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3390200000-fd0150bce39a74106cc6"}, "peaks": [[50.387501, 16.0], [52.699902, 19.0], [53.907501, 15.0], [56.903, 19.0], [59.012299, 102.0], [71.012299, 256.0], [73.027901, 87.0], [85.028, 139.0], [87.007202, 75.0], [89.022903, 54.0], [95.012802, 26.0], [99.007401, 50.0], [101.023003, 229.0], [103.002701, 31.0], [113.022797, 220.0], [115.002403, 24.0], [131.033997, 30.0], [134.366302, 21.0], [135.156601, 22.0], [149.415802, 20.0], [153.017807, 54.0], [159.0289, 134.0], [161.044098, 210.0], [169.9655, 22.0], [210.3647, 22.0], [252.040802, 31.0], [267.030701, 122.0], [267.066101, 237.0], [268.037415, 558.0], [269.04541, 999.0], [289.16571, 368.0], [293.043793, 32.0], [323.016693, 96.0], [381.656097, 23.0], [421.208099, 169.0], [467.059509, 473.0], [467.191315, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 231.0995 Da; putative annotation: N/A; putative formula: C12H13N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:3275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337607", "EXTRACTSCAN": "16068", "SCANS": "16068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0092500000-11c61ba9dd74535e5f22"}, "peaks": [[55.6068, 12.0], [57.034599, 25.0], [61.464298, 12.0], [65.461197, 11.0], [73.029503, 31.0], [126.9048, 10.0], [151.7677, 13.0], [152.667404, 15.0], [202.069107, 13.0], [202.078796, 999.0], [203.082199, 143.0], [224.444504, 11.0], [271.858307, 12.0], [295.170288, 12.0], [313.144592, 14.0], [313.181213, 30.0], [315.004395, 11.0], [315.196106, 12.0], [345.207489, 17.0], [345.402008, 12.0], [357.171387, 33.0], [357.208008, 25.0], [365.194397, 13.0], [371.223907, 13.0], [389.197693, 79.0], [389.230286, 28.0], [391.779205, 12.0], [401.159698, 32.0], [401.194794, 20.0], [433.148804, 62.0], [433.186493, 304.0], [433.223389, 298.0], [433.258606, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1726059 - 40.0 eV (delta mass: 128.0086 Da; putative annotation: N/A; putative formula: C9H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337608", "EXTRACTSCAN": "16069", "SCANS": "16069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6913000000-587642b5bcdfeb4460fc"}, "peaks": [[57.032902, 28.0], [59.012402, 289.0], [61.983898, 31.0], [61.9869, 307.0], [68.994301, 155.0], [69.041603, 28.0], [71.012497, 160.0], [72.9916, 71.0], [73.027901, 33.0], [75.007301, 283.0], [83.012398, 40.0], [85.027802, 103.0], [87.007401, 152.0], [89.023102, 165.0], [93.033203, 191.0], [96.958603, 34.0], [99.007103, 56.0], [101.022797, 47.0], [105.017601, 60.0], [111.043602, 49.0], [112.984398, 257.0], [113.022598, 32.0], [119.945702, 187.0], [119.953201, 31.0], [122.023201, 65.0], [129.018097, 139.0], [129.974899, 27.0], [135.028, 64.0], [141.893997, 28.0], [158.933395, 31.0], [165.039902, 219.0], [173.044693, 301.0], [174.046799, 29.0], [186.928207, 458.0], [191.055496, 146.0], [191.070602, 30.0], [191.945999, 55.0], [192.058502, 47.0], [195.032501, 43.0], [195.050201, 575.0], [196.053101, 47.0], [221.773605, 31.0], [254.917099, 233.0], [254.978897, 32.0], [275.006592, 95.0], [276.012909, 93.0], [277.0112, 41.0], [305.973907, 46.0], [323.059692, 102.0], [323.097412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 482.2875 Da; putative annotation: N/A; putative formula: C26H42O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:11656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337609", "EXTRACTSCAN": "16070", "SCANS": "16070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m5r-7901000000-37e360470b529889a9a8"}, "peaks": [[50.5238, 107.0], [59.013199, 598.0], [60.353401, 106.0], [66.468803, 113.0], [70.227097, 109.0], [71.013298, 632.0], [73.0289, 218.0], [83.049797, 141.0], [84.829597, 114.0], [85.0289, 121.0], [89.024002, 999.0], [101.024101, 566.0], [108.388901, 136.0], [111.509399, 116.0], [112.985603, 574.0], [113.0243, 376.0], [128.251495, 135.0], [131.035004, 536.0], [149.045502, 447.0], [161.0457, 241.0], [169.014496, 136.0], [170.832504, 133.0], [171.198395, 122.0], [174.956207, 248.0], [191.056305, 407.0], [252.947006, 136.0], [329.233795, 277.0], [330.236389, 356.0], [361.376404, 145.0], [366.10611, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 166.099 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337610", "EXTRACTSCAN": "16071", "SCANS": "16071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9230100000-4b2d4c0406736cf2ecca"}, "peaks": [[59.0112, 16.0], [59.013901, 201.0], [65.186798, 11.0], [68.995903, 21.0], [69.162697, 13.0], [71.013901, 158.0], [72.993103, 17.0], [73.029404, 26.0], [75.008797, 999.0], [85.029503, 28.0], [85.066299, 14.0], [88.572601, 13.0], [89.0243, 35.0], [90.557602, 14.0], [99.008698, 17.0], [101.0243, 44.0], [117.018898, 15.0], [121.102402, 66.0], [146.443695, 13.0], [157.909103, 19.0], [160.236404, 19.0], [183.102707, 226.0], [197.119904, 27.0], [215.387604, 15.0], [219.051102, 82.0], [224.939804, 16.0], [225.1129, 44.0], [237.042892, 11.0], [237.061798, 470.0], [251.4823, 15.0], [274.036499, 15.0], [297.55249, 15.0], [385.150787, 31.0], [403.161499, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 168.1145 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337611", "EXTRACTSCAN": "16072", "SCANS": "16072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9120000000-7f59c2e14a2fb47c5d0a"}, "peaks": [[55.191502, 35.0], [59.013802, 462.0], [70.625801, 36.0], [71.013802, 215.0], [73.029404, 94.0], [75.008797, 999.0], [78.959099, 79.0], [81.495399, 38.0], [82.443901, 49.0], [82.448898, 57.0], [83.014, 52.0], [85.029503, 71.0], [89.0242, 40.0], [91.459, 197.0], [92.399498, 50.0], [100.072601, 42.0], [101.024002, 86.0], [116.389397, 45.0], [129.020599, 50.0], [140.848694, 45.0], [145.626694, 47.0], [147.677307, 47.0], [165.009399, 46.0], [217.072403, 47.0], [219.050903, 120.0], [237.061996, 418.0], [279.072998, 200.0], [303.009888, 65.0], [348.784912, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 115.9747 Da; putative annotation: N/A; putative formula: C3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ142_neg_1:scan:1760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337612", "EXTRACTSCAN": "16073", "SCANS": "16073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdr-0930000000-f1cf6abab4b94d3d11c1"}, "peaks": [[52.251202, 12.0], [57.033501, 19.0], [59.013, 40.0], [65.038597, 46.0], [67.017899, 23.0], [73.028397, 19.0], [91.018204, 63.0], [91.054398, 12.0], [93.0336, 126.0], [109.028503, 287.0], [109.065002, 17.0], [119.013, 53.0], [121.028702, 25.0], [121.064903, 36.0], [123.044601, 14.0], [123.080803, 14.0], [125.059998, 13.0], [126.904297, 17.0], [134.996094, 12.0], [135.007797, 220.0], [135.018997, 14.0], [137.023499, 999.0], [137.096298, 23.0], [149.096497, 21.0], [153.018494, 129.0], [163.003006, 947.0], [163.0383, 22.0], [165.0186, 881.0], [165.054398, 22.0], [165.090897, 43.0], [165.127502, 39.0], [181.013199, 39.0], [181.123398, 12.0], [190.998596, 50.0], [191.071503, 14.0], [191.106598, 45.0], [206.993301, 70.0], [209.008896, 919.0], [209.045395, 22.0], [209.082108, 40.0], [209.117798, 115.0], [209.153198, 14.0], [220.806107, 19.0], [220.831299, 14.0], [234.988998, 12.0], [235.097504, 12.0], [252.996597, 34.0], [253.073303, 45.0], [253.108597, 174.0], [253.144196, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 35.2611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000797:scan:2932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337613", "EXTRACTSCAN": "16074", "SCANS": "16074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-4259000000-ebfcee519d61f2fde5c6"}, "peaks": [[59.012501, 378.0], [60.0158, 43.0], [61.9869, 94.0], [71.012398, 14.0], [84.989098, 70.0], [89.022797, 77.0], [101.023003, 12.0], [113.022797, 12.0], [114.054901, 78.0], [119.033501, 34.0], [143.034103, 10.0], [161.044907, 17.0], [179.055801, 173.0], [197.021103, 37.0], [215.0327, 193.0], [255.232193, 259.0], [268.235992, 15.0], [280.237396, 31.0], [281.247986, 12.0], [282.252899, 74.0], [283.263, 27.0], [284.267303, 108.0], [294.181885, 37.0], [316.205292, 10.0], [340.238586, 51.0], [340.2854, 70.0], [341.108307, 999.0], [376.182312, 13.0], [376.223785, 15.0], [376.249603, 91.0], [376.289612, 54.0], [376.327606, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 134.0448 Da; putative annotation: N/A; putative formula: C3H2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_34_52_EMR_04_45_VC_Ascentis_neg-EMR_04_45_VC:scan:109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337614", "EXTRACTSCAN": "16075", "SCANS": "16075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0910000000-4694e47844d7079894a9"}, "peaks": [[89.023201, 52.0], [128.037201, 104.0], [129.037994, 42.0], [135.044693, 999.0], [142.980499, 22.0], [147.042404, 279.0], [164.051498, 165.0], [165.054703, 283.0], [197.134995, 129.0], [236.093307, 28.0], [255.170807, 147.0], [299.112793, 127.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 102.0324 Da; putative annotation: N/A; putative formula: C4H6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_A5M_NEG_MS2_rep1:scan:462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337615", "EXTRACTSCAN": "16076", "SCANS": "16076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-7940000000-4e183e3dc80db1e2625c"}, "peaks": [[59.013599, 401.0], [61.9883, 195.0], [68.998398, 127.0], [69.0345, 133.0], [71.013901, 999.0], [72.538696, 123.0], [72.993202, 117.0], [73.029602, 621.0], [80.965302, 264.0], [81.034698, 172.0], [83.014, 398.0], [83.050499, 107.0], [85.029602, 527.0], [87.008904, 324.0], [95.013901, 93.0], [97.029701, 286.0], [99.008904, 221.0], [99.045403, 210.0], [100.040901, 104.0], [101.024597, 893.0], [109.029602, 313.0], [111.008904, 632.0], [111.045303, 182.0], [113.024597, 381.0], [123.045403, 253.0], [125.024399, 186.0], [127.040199, 348.0], [129.019608, 993.0], [139.040298, 135.0], [141.020004, 121.0], [143.035294, 239.0], [151.040207, 245.0], [153.019501, 105.0], [157.050705, 139.0], [161.046204, 148.0], [169.050903, 201.0], [171.030396, 214.0], [175.124802, 100.0], [191.034805, 163.0], [218.103699, 331.0], [219.026901, 181.0], [219.078598, 122.0], [219.108994, 326.0], [231.051605, 187.0], [234.098999, 141.0], [234.916504, 117.0], [263.02121, 519.0], [263.056885, 275.0], [263.077606, 669.0], [263.109009, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 204.0878 Da; putative annotation: N/A; putative formula: C7H8N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337616", "EXTRACTSCAN": "16077", "SCANS": "16077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2709100000-54b68a8dac9964a78663"}, "peaks": [[71.014503, 79.0], [89.024101, 324.0], [89.472099, 43.0], [112.986603, 92.0], [116.051201, 296.0], [119.463097, 112.0], [120.035301, 82.0], [128.0327, 65.0], [142.067398, 90.0], [143.045593, 55.0], [156.164093, 41.0], [179.055801, 314.0], [179.075195, 69.0], [225.059296, 69.0], [301.078186, 82.0], [341.009888, 49.0], [341.109406, 999.0], [341.623993, 47.0], [342.11731, 159.0], [346.483185, 41.0], [409.117096, 75.0], [410.052887, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 218.1166 Da; putative annotation: N/A; putative formula: C11H14N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337617", "EXTRACTSCAN": "16078", "SCANS": "16078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6937000000-088a40694d9482b91729"}, "peaks": [[52.8507, 32.0], [54.048801, 32.0], [54.726501, 31.0], [55.276001, 28.0], [56.174198, 30.0], [56.382702, 35.0], [57.432301, 34.0], [58.973801, 29.0], [59.013302, 37.0], [61.664101, 29.0], [61.941502, 32.0], [65.542198, 31.0], [70.555199, 29.0], [71.013298, 39.0], [75.894897, 35.0], [76.158096, 32.0], [76.701401, 32.0], [80.090599, 31.0], [81.010696, 33.0], [81.508003, 35.0], [83.049797, 449.0], [121.029602, 258.0], [125.024399, 56.0], [131.130096, 34.0], [144.508301, 37.0], [147.045197, 59.0], [169.014404, 45.0], [189.092102, 964.0], [190.095306, 125.0], [193.9104, 41.0], [205.087204, 147.0], [206.691803, 36.0], [217.108307, 276.0], [218.110992, 39.0], [249.348404, 34.0], [267.940491, 44.0], [311.128815, 999.0], [311.147003, 54.0], [311.327606, 38.0], [312.132294, 217.0], [415.751495, 46.0], [461.180511, 45.0], [516.549927, 50.0], [549.657288, 46.0], [550.385498, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 100.9082 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA13_B_Bradyrhizobium_URHA0013______Run64:scan:786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337618", "EXTRACTSCAN": "16079", "SCANS": "16079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9630000000-c9c837f37a56dcda5058"}, "peaks": [[51.8335, 59.0], [57.033401, 64.0], [59.012501, 569.0], [59.7033, 61.0], [64.639, 69.0], [71.012497, 495.0], [73.028099, 130.0], [85.028099, 510.0], [89.023102, 423.0], [97.027802, 104.0], [101.0233, 301.0], [115.038696, 158.0], [124.194801, 69.0], [131.034302, 86.0], [163.060593, 817.0], [168.838196, 77.0], [176.935898, 90.0], [178.803696, 73.0], [237.994003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 142.0186 Da; putative annotation: N/A; putative formula: C6H7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337619", "EXTRACTSCAN": "16080", "SCANS": "16080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5890000000-3b10d881bf54bb83ee95"}, "peaks": [[59.013802, 289.0], [61.553501, 18.0], [63.816101, 21.0], [68.586304, 22.0], [71.013802, 147.0], [76.754898, 21.0], [77.104599, 20.0], [85.029404, 31.0], [86.830399, 22.0], [89.024399, 187.0], [95.0504, 56.0], [96.960098, 40.0], [97.065903, 310.0], [101.024399, 84.0], [113.024498, 106.0], [115.0765, 75.0], [119.035103, 125.0], [119.050499, 36.0], [138.055801, 33.0], [143.035095, 55.0], [143.415894, 24.0], [155.977798, 21.0], [159.066299, 648.0], [161.045395, 74.0], [173.498703, 167.0], [179.056198, 344.0], [183.066498, 41.0], [190.951202, 27.0], [201.077499, 33.0], [202.078796, 999.0], [202.0896, 12.0], [202.095901, 254.0], [202.100494, 141.0], [211.852203, 22.0], [220.645294, 24.0], [245.093399, 100.0], [261.097595, 59.0], [275.114197, 60.0], [285.098206, 180.0], [287.890411, 20.0], [321.065002, 64.0], [321.119202, 27.0], [321.155304, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 190.0632 Da; putative annotation: N/A; putative formula: C11H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_047:scan:1591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337620", "EXTRACTSCAN": "16081", "SCANS": "16081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9710000000-32232d8d07351672e112"}, "peaks": [[52.0056, 235.0], [57.033798, 469.0], [59.012798, 999.0], [69.033997, 236.0], [71.013298, 429.0], [72.991798, 921.0], [73.028397, 393.0], [75.007599, 362.0], [85.027802, 294.0], [87.007401, 673.0], [87.0439, 277.0], [91.707497, 224.0], [95.048401, 253.0], [96.959396, 324.0], [99.008499, 314.0], [101.0233, 252.0], [107.906303, 255.0], [111.007797, 298.0], [113.023697, 307.0], [115.0383, 224.0], [116.927299, 439.0], [121.065002, 264.0], [123.041496, 305.0], [125.058899, 327.0], [137.058899, 296.0], [149.059601, 234.0], [151.076706, 217.0], [163.074295, 253.0], [167.072296, 251.0], [175.0746, 258.0], [179.109695, 287.0], [189.090195, 378.0], [189.125397, 450.0], [191.107407, 264.0], [205.085098, 308.0], [205.124496, 248.0], [219.056198, 211.0], [233.117203, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 198.03 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337621", "EXTRACTSCAN": "16082", "SCANS": "16082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-7933000000-69cd22d9786c2d0a8cfe"}, "peaks": [[55.8176, 104.0], [55.851601, 114.0], [56.705002, 122.0], [59.012199, 215.0], [61.9869, 132.0], [62.366798, 111.0], [69.227798, 121.0], [70.403, 110.0], [71.012398, 510.0], [73.027901, 168.0], [75.007103, 220.0], [85.027901, 161.0], [87.007202, 347.0], [89.022697, 441.0], [97.028099, 284.0], [99.007202, 449.0], [101.022797, 584.0], [113.023201, 620.0], [125.022903, 220.0], [136.870499, 130.0], [137.194595, 131.0], [141.018097, 287.0], [143.033798, 490.0], [143.044403, 194.0], [156.998398, 219.0], [158.977402, 177.0], [159.028305, 134.0], [159.978699, 129.0], [161.044495, 388.0], [170.7771, 127.0], [173.043594, 135.0], [179.055603, 308.0], [184.366394, 126.0], [185.045898, 141.0], [216.968796, 318.0], [238.989899, 169.0], [245.067795, 977.0], [291.040985, 153.0], [305.089111, 221.0], [323.098785, 999.0], [359.073914, 746.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 57.0426 Da; putative annotation: N/A; putative formula: H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337622", "EXTRACTSCAN": "16083", "SCANS": "16083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390000000-87e3679aed85ebff18f3"}, "peaks": [[102.948799, 51.0], [106.222099, 11.0], [128.0354, 87.0], [130.087494, 49.0], [132.0354, 11.0], [142.272705, 11.0], [143.374802, 11.0], [146.938705, 119.0], [147.275101, 14.0], [152.281296, 14.0], [152.295502, 13.0], [157.605896, 11.0], [190.929092, 51.0], [202.069199, 12.0], [202.078796, 999.0], [203.082306, 161.0], [223.634094, 11.0], [251.436203, 11.0], [252.068604, 11.0], [259.117004, 20.0], [259.132202, 16.0], [259.153503, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 227.0198 Da; putative annotation: N/A; putative formula: C5H10NO7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:PLASMA_Frag_neg_NEG:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337623", "EXTRACTSCAN": "16084", "SCANS": "16084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-c375067fcddc36e5c643"}, "peaks": [[71.012901, 77.0], [71.013199, 126.0], [71.013496, 129.0], [71.013802, 80.0], [72.992401, 53.0], [72.992699, 60.0], [72.992996, 48.0], [75.008003, 69.0], [75.008301, 78.0], [75.008598, 62.0], [82.953003, 85.0], [82.9534, 151.0], [82.953697, 195.0], [82.954102, 145.0], [82.954399, 79.0], [85.028297, 51.0], [85.028603, 103.0], [85.028999, 152.0], [85.029404, 134.0], [85.0298, 79.0], [93.0336, 103.0], [93.033997, 179.0], [93.034401, 234.0], [93.034798, 182.0], [93.035301, 104.0], [96.959801, 48.0], [108.0215, 49.0], [132.044296, 66.0], [132.045105, 114.0], [132.045807, 129.0], [132.046494, 88.0], [134.058807, 100.0], [134.059494, 339.0], [134.060303, 668.0], [134.061005, 999.0], [134.061707, 935.0], [134.0625, 581.0], [134.063202, 253.0], [134.063904, 61.0], [135.063095, 53.0], [135.063904, 100.0], [135.064606, 136.0], [135.065399, 109.0], [178.048492, 79.0], [178.049606, 154.0], [178.050705, 222.0], [178.051895, 191.0], [178.052994, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 92.0627 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B12:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337624", "EXTRACTSCAN": "16085", "SCANS": "16085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-060a-9630000000-f6c0e8c7aaf6c7f92c9a"}, "peaks": [[57.034302, 204.0], [59.013599, 934.0], [68.998497, 127.0], [69.0345, 294.0], [71.013702, 999.0], [71.208, 209.0], [73.029602, 302.0], [80.965103, 170.0], [81.034599, 145.0], [83.0504, 116.0], [85.029404, 151.0], [87.009201, 159.0], [89.0243, 162.0], [97.029404, 211.0], [97.0662, 133.0], [109.065804, 214.0], [111.044998, 187.0], [113.024498, 132.0], [113.122398, 123.0], [123.081299, 141.0], [137.060593, 157.0], [141.092194, 154.0], [145.061905, 728.0], [148.769104, 123.0], [149.060104, 210.0], [151.076401, 212.0], [169.087494, 513.0], [203.084198, 127.0], [207.105194, 134.0], [218.983002, 161.0], [223.730698, 119.0], [242.3535, 123.0], [266.696594, 121.0], [268.569794, 124.0], [287.114014, 698.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Propyl-9H-purin-6-amine (delta mass: 49.0031 Da; putative annotation: N/A; putative formula: C2H-1N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE90:scan:3199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337625", "EXTRACTSCAN": "16086", "SCANS": "16086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-d133dafad57d60d50ae3"}, "peaks": [[66.0093, 234.0], [67.006401, 25.0], [67.012703, 41.0], [78.009499, 13.0], [79.017303, 112.0], [80.014198, 11.0], [80.020798, 35.0], [90.009598, 24.0], [91.012802, 12.0], [105.020599, 29.0], [106.024498, 13.0], [106.028397, 353.0], [107.025497, 55.0], [107.0317, 149.0], [117.020599, 133.0], [118.017601, 16.0], [118.024002, 80.0], [119.036102, 12.0], [132.031494, 999.0], [133.028595, 243.0], [133.034805, 634.0], [133.039307, 621.0], [134.036407, 166.0], [134.042603, 505.0], [208.070801, 26.0], [208.933304, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bergenin (delta mass: 67.9892 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:QC_mix_NEG_1:scan:1276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337626", "EXTRACTSCAN": "16087", "SCANS": "16087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0569000000-2f0942e939d6c9b2379b"}, "peaks": [[65.770203, 77.0], [146.826904, 66.0], [146.939804, 182.0], [190.929596, 138.0], [192.007599, 279.0], [194.023499, 222.0], [207.031693, 454.0], [222.018005, 107.0], [234.019104, 250.0], [237.041397, 108.0], [249.042694, 263.0], [312.050507, 399.0], [327.073303, 999.0], [349.433502, 63.0], [376.934204, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 200.0698 Da; putative annotation: N/A; putative formula: C10H8N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337627", "EXTRACTSCAN": "16088", "SCANS": "16088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-9301000000-097d821e6a65e66840cc"}, "peaks": [[55.018002, 82.0], [59.013, 999.0], [61.987598, 106.0], [62.1595, 85.0], [63.342098, 60.0], [64.733704, 59.0], [65.8722, 55.0], [68.994904, 107.0], [69.033997, 77.0], [70.530998, 68.0], [71.013199, 955.0], [72.9925, 547.0], [73.028702, 149.0], [75.008102, 310.0], [79.957001, 96.0], [85.029099, 792.0], [87.008301, 117.0], [89.8134, 70.0], [92.084702, 156.0], [93.034302, 349.0], [95.013496, 87.0], [96.008797, 81.0], [96.959801, 352.0], [99.0084, 153.0], [101.024101, 82.0], [101.219704, 64.0], [103.003098, 156.0], [113.0243, 606.0], [114.951698, 164.0], [132.989105, 79.0], [133.014999, 118.0], [152.011093, 84.0], [175.025101, 303.0], [193.035599, 635.0], [242.012604, 81.0], [260.956299, 78.0], [289.338104, 65.0], [388.48819, 79.0], [393.103088, 734.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Hexylbenzenesulfonamide (delta mass: 351.0745 Da; putative annotation: N/A; putative formula: C12H21N3O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE45:scan:4258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337628", "EXTRACTSCAN": "16089", "SCANS": "16089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6920000000-3da4c587a773fc2a83e9"}, "peaks": [[58.760201, 12.0], [60.992699, 12.0], [63.961899, 999.0], [64.969803, 236.0], [68.404297, 12.0], [69.096802, 14.0], [69.212799, 13.0], [75.359802, 12.0], [79.726997, 11.0], [79.957001, 38.0], [86.627403, 14.0], [86.730598, 13.0], [89.010498, 14.0], [90.730598, 11.0], [91.018799, 15.0], [95.013802, 14.0], [103.602699, 13.0], [107.268799, 13.0], [112.731201, 12.0], [122.730904, 11.0], [139.993607, 76.0], [141.001404, 613.0], [155.988297, 35.0], [164.074905, 570.0], [198.059204, 613.0], [202.834305, 12.0], [207.223694, 66.0], [240.106094, 283.0], [255.713898, 14.0], [258.116089, 48.0], [284.09549, 108.0], [304.254913, 12.0], [354.610687, 12.0], [584.76532, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU081751 2-Hydroxy-3-phenoxypropyl prop-2-enoate|2-Hydroxy-3-phenoxypropyl acrylate|(2-hydroxy-3-phenoxypropyl) prop-2-enoate (delta mass: 360.1934 Da; putative annotation: N/A; putative formula: C21H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE30:scan:4177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337629", "EXTRACTSCAN": "16090", "SCANS": "16090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0890000000-ff8f22a5264cdd5d2b10"}, "peaks": [[73.065598, 32.0], [121.029404, 666.0], [147.008698, 176.0], [165.019302, 127.0], [208.586899, 10.0], [221.081894, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 125.9927 Da; putative annotation: N/A; putative formula: CH-2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337630", "EXTRACTSCAN": "16091", "SCANS": "16091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-3910000000-9cf537fd4def1054b212"}, "peaks": [[53.602402, 72.0], [58.2229, 87.0], [59.013199, 162.0], [59.695702, 80.0], [61.502102, 81.0], [61.586601, 78.0], [62.8246, 79.0], [73.028801, 104.0], [75.853897, 74.0], [76.594902, 88.0], [88.987701, 122.0], [91.353203, 85.0], [93.034203, 193.0], [95.054901, 88.0], [99.0084, 103.0], [103.003601, 999.0], [104.244499, 94.0], [105.019302, 131.0], [111.008904, 109.0], [111.045097, 175.0], [130.8535, 86.0], [137.024307, 143.0], [155.034698, 90.0], [173.045395, 642.0], [174.049103, 100.0], [176.961105, 94.0], [195.027298, 823.0], [213.0383, 323.0], [215.579498, 95.0], [217.577301, 89.0], [255.048706, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 112.0522 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:5887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337631", "EXTRACTSCAN": "16092", "SCANS": "16092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9500000000-310676b438aff79979e2"}, "peaks": [[50.440201, 62.0], [52.057701, 60.0], [54.681099, 61.0], [55.574299, 59.0], [58.055599, 73.0], [59.013199, 999.0], [59.0145, 86.0], [66.597603, 65.0], [68.567497, 76.0], [70.8992, 60.0], [71.013298, 722.0], [73.029099, 233.0], [85.029198, 317.0], [86.371002, 65.0], [86.724197, 71.0], [87.008698, 84.0], [89.0242, 709.0], [91.914803, 317.0], [99.008698, 118.0], [99.523804, 79.0], [100.584602, 67.0], [101.0243, 949.0], [102.554298, 81.0], [109.864799, 68.0], [112.264503, 71.0], [113.024399, 376.0], [119.035103, 323.0], [126.989502, 79.0], [132.695297, 81.0], [136.604202, 89.0], [148.293793, 74.0], [149.929092, 66.0], [161.045807, 213.0], [185.192398, 91.0], [192.158493, 91.0], [225.803604, 77.0], [233.001205, 95.0], [247.025696, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID CollisionEnergy:205060 (delta mass: 282.0745 Da; putative annotation: N/A; putative formula: C16H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:2901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337632", "EXTRACTSCAN": "16093", "SCANS": "16093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-1903100000-8b810c32cf0ae7e5d9d2"}, "peaks": [[59.3172, 94.0], [62.3815, 94.0], [72.991699, 120.0], [95.012703, 114.0], [99.1912, 93.0], [100.830399, 94.0], [108.020401, 209.0], [117.503304, 88.0], [123.007103, 560.0], [153.0905, 229.0], [166.997498, 241.0], [178.026001, 286.0], [182.020996, 409.0], [182.0354, 106.0], [188.143402, 109.0], [193.049393, 130.0], [197.044495, 485.0], [296.90741, 103.0], [391.102814, 999.0], [395.110413, 103.0], [435.131989, 148.0], [479.120605, 311.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 488.2054 Da; putative annotation: N/A; putative formula: C19H32N6O7S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096845_n:scan:1014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337633", "EXTRACTSCAN": "16094", "SCANS": "16094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbj-9610001000-96911c8f08daf63ae8e4"}, "peaks": [[57.033001, 136.0], [59.012299, 754.0], [64.237099, 108.0], [67.289398, 115.0], [71.012398, 999.0], [72.919197, 103.0], [73.028, 201.0], [73.243698, 129.0], [83.0121, 267.0], [85.027702, 502.0], [89.022797, 244.0], [99.007202, 202.0], [101.023102, 754.0], [113.022903, 607.0], [121.027901, 161.0], [123.043701, 138.0], [127.275497, 125.0], [150.428497, 130.0], [161.044495, 207.0], [175.096603, 337.0], [191.815002, 131.0], [199.112, 258.0], [209.081802, 196.0], [226.651505, 130.0], [227.145004, 168.0], [300.650696, 147.0], [443.21109, 205.0], [649.25293, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 68.0263 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337634", "EXTRACTSCAN": "16095", "SCANS": "16095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9482000000-b1298b4f01b05df89b2a"}, "peaks": [[53.750301, 71.0], [57.9375, 59.0], [58.472198, 59.0], [58.485802, 64.0], [59.012402, 189.0], [62.698502, 71.0], [71.012199, 138.0], [72.991699, 115.0], [75.007202, 119.0], [85.027901, 336.0], [91.805099, 84.0], [96.959396, 66.0], [99.007202, 75.0], [111.199997, 72.0], [113.023003, 252.0], [161.060501, 137.0], [176.047394, 116.0], [177.054901, 116.0], [205.049805, 999.0], [205.086304, 263.0], [261.294708, 81.0], [301.10791, 158.0], [310.321594, 81.0], [381.115814, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid ethyl ester (delta mass: 182.0566 Da; putative annotation: N/A; putative formula: C13H10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:5986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337635", "EXTRACTSCAN": "16096", "SCANS": "16096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-0901000000-8e0055a668da78faf0bb"}, "peaks": [[83.0494, 71.0], [92.026604, 112.0], [93.036903, 169.0], [121.031898, 43.0], [122.040398, 301.0], [136.015594, 931.0], [137.047897, 91.0], [149.022202, 48.0], [150.031097, 999.0], [151.039093, 835.0], [151.053497, 144.0], [165.054596, 925.0], [187.082108, 107.0], [195.059906, 163.0], [195.067398, 408.0], [259.051605, 188.0], [301.204193, 101.0], [311.142212, 275.0], [329.125305, 283.0], [347.192688, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:4 (delta mass: 57.9579 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.508000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-2_Neg_high:scan:5561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337636", "EXTRACTSCAN": "16097", "SCANS": "16097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0131130090-12de47ff0874d1259afd"}, "peaks": [[152.992798, 59.0], [152.993805, 92.0], [152.994904, 98.0], [152.995895, 72.0], [178.283493, 107.0], [178.284805, 95.0], [178.292404, 68.0], [178.293701, 77.0], [241.006104, 75.0], [241.008102, 132.0], [241.010101, 167.0], [241.0121, 125.0], [241.014099, 70.0], [283.257507, 102.0], [283.260101, 174.0], [283.262695, 218.0], [283.265198, 162.0], [283.267792, 90.0], [303.224792, 58.0], [303.2276, 114.0], [303.230499, 162.0], [303.233307, 134.0], [303.236115, 78.0], [349.202911, 59.0], [377.730988, 54.0], [411.332703, 54.0], [419.250488, 74.0], [419.255188, 77.0], [419.259796, 57.0], [437.2612, 64.0], [437.266113, 74.0], [437.270996, 60.0], [581.292603, 53.0], [581.30011, 86.0], [581.307678, 95.0], [581.315186, 74.0], [599.296875, 68.0], [599.30481, 165.0], [599.312683, 269.0], [599.320496, 275.0], [599.32843, 178.0], [599.336304, 85.0], [885.503906, 164.0], [885.518005, 473.0], [885.532227, 803.0], [885.546326, 999.0], [885.560486, 742.0], [885.574585, 416.0], [885.588684, 124.0], [943.480713, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 144.0566 Da; putative annotation: N/A; putative formula: C4H9N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337637", "EXTRACTSCAN": "16098", "SCANS": "16098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02dl-1987000000-16fa1ec66c65a59922ef"}, "peaks": [[59.0186, 114.0], [70.802299, 24.0], [71.016098, 107.0], [89.023598, 305.0], [89.034698, 93.0], [101.025398, 99.0], [113.027298, 172.0], [119.036201, 277.0], [133.0289, 113.0], [134.024506, 228.0], [135.046799, 278.0], [136.046799, 33.0], [149.0448, 26.0], [161.025208, 802.0], [161.054901, 170.0], [166.088699, 54.0], [177.058197, 84.0], [179.035202, 488.0], [179.054199, 320.0], [179.072906, 57.0], [180.039795, 38.0], [189.054596, 116.0], [207.064194, 203.0], [211.011505, 61.0], [225.043396, 42.0], [233.047302, 290.0], [234.047302, 108.0], [239.062698, 87.0], [240.080902, 33.0], [249.052399, 67.0], [250.063599, 67.0], [251.053101, 134.0], [265.071686, 35.0], [267.0672, 999.0], [268.064789, 208.0], [281.08371, 24.0], [282.089905, 319.0], [283.096191, 142.0], [297.099792, 97.0], [297.124115, 97.0], [308.071594, 124.0], [309.074005, 74.0], [311.052094, 224.0], [311.066711, 99.0], [323.110687, 101.0], [326.081085, 761.0], [327.082703, 178.0], [341.074188, 117.0], [341.090088, 52.0], [341.105804, 986.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTITOL (delta mass: 163.0444 Da; putative annotation: N/A; putative formula: CH5N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337638", "EXTRACTSCAN": "16099", "SCANS": "16099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-3901000000-44d2f1cd9c8fcdae00b3"}, "peaks": [[59.015701, 327.0], [60.0196, 91.0], [61.021801, 23.0], [71.015404, 210.0], [72.026604, 25.0], [73.018402, 50.0], [74.025497, 76.0], [89.0243, 387.0], [89.033401, 83.0], [90.031502, 403.0], [91.031403, 252.0], [101.023804, 177.0], [103.034103, 149.0], [104.033997, 30.0], [113.022301, 187.0], [114.025703, 63.0], [119.037201, 304.0], [120.041, 193.0], [121.038902, 145.0], [122.044998, 146.0], [138.057693, 999.0], [139.054703, 104.0], [144.037003, 247.0], [146.043594, 71.0], [161.048996, 75.0], [164.055099, 150.0], [179.055298, 197.0], [180.057205, 414.0], [181.061203, 751.0], [212.066696, 257.0], [344.113312, 872.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 163.0726 Da; putative annotation: N/A; putative formula: C4H5N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337639", "EXTRACTSCAN": "16100", "SCANS": "16100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-6446df042003cb32dd25"}, "peaks": [[59.012402, 22.0], [71.012398, 27.0], [87.007301, 16.0], [89.022797, 12.0], [91.802597, 13.0], [101.022697, 16.0], [113.022697, 12.0], [119.048897, 42.0], [134.035904, 47.0], [145.028, 59.0], [149.059296, 12.0], [161.059494, 28.0], [162.067398, 999.0], [163.038696, 56.0], [163.075195, 148.0], [177.054398, 14.0], [177.090607, 24.0], [193.0495, 47.0], [205.050201, 23.0], [205.086395, 14.0], [241.119904, 10.0], [263.071503, 14.0], [265.071594, 14.0], [297.077393, 45.0], [325.072815, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 120.0208 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337640", "EXTRACTSCAN": "16101", "SCANS": "16101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-16f3cb297ad739c54d7c"}, "peaks": [[59.012501, 120.0], [71.012497, 50.0], [73.028099, 56.0], [83.012398, 15.0], [85.028099, 70.0], [87.007103, 11.0], [91.799797, 44.0], [93.033096, 220.0], [99.007202, 27.0], [101.023003, 220.0], [113.023102, 46.0], [137.023102, 999.0], [161.044998, 10.0], [193.070999, 75.0], [313.092896, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(tert-Butoxycarbonyl)benzoic acid (delta mass: 72.0937 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_47:scan:23419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337641", "EXTRACTSCAN": "16102", "SCANS": "16102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-5e63761120c839a0190b"}, "peaks": [[177.089905, 442.0], [192.119797, 291.0], [193.112198, 838.0], [194.166901, 271.0], [194.516907, 161.0], [202.1633, 468.0], [218.086105, 494.0], [220.078201, 219.0], [220.139496, 458.0], [220.144196, 156.0], [220.1465, 323.0], [220.1465, 375.0], [220.1465, 458.0], [220.1465, 500.0], [220.1465, 619.0], [220.1465, 838.0], [220.148895, 286.0], [220.148895, 369.0], [220.148895, 552.0], [220.151199, 224.0], [220.151199, 343.0], [220.151199, 661.0], [221.014999, 156.0], [221.083496, 702.0], [221.135498, 796.0], [221.145004, 437.0], [221.145004, 999.0], [221.149704, 156.0], [221.151993, 390.0], [221.154404, 291.0], [221.154404, 307.0], [221.154404, 333.0], [221.156799, 260.0], [221.655701, 166.0], [221.691193, 146.0], [222.415695, 166.0], [224.070496, 479.0], [236.101807, 343.0], [236.101807, 447.0], [236.104202, 369.0], [236.104202, 375.0], [236.106705, 442.0], [236.106705, 484.0], [236.1091, 468.0], [237.111206, 328.0], [249.186798, 177.0], [293.166199, 484.0], [293.17981, 219.0], [293.17981, 614.0], [293.223389, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 40.0127 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:13227_NEG:scan:3806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337642", "EXTRACTSCAN": "16103", "SCANS": "16103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-2791000000-b68016da7363ae8e74f6"}, "peaks": [[80.964798, 178.0], [92.995399, 67.0], [93.804199, 27.0], [94.980904, 301.0], [94.994797, 138.0], [112.985703, 80.0], [113.194, 31.0], [114.917999, 37.0], [116.9953, 50.0], [126.905602, 54.0], [127.000298, 36.0], [128.996307, 45.0], [142.992798, 52.0], [145.086807, 212.0], [164.996307, 39.0], [166.992493, 185.0], [169.009705, 35.0], [170.987503, 200.0], [182.987595, 128.0], [185.003296, 42.0], [186.998993, 56.0], [188.998199, 47.0], [192.991302, 64.0], [194.987396, 549.0], [195.004303, 53.0], [197.0047, 36.0], [202.993607, 57.0], [204.989395, 52.0], [212.998093, 41.0], [214.994095, 999.0], [222.212601, 34.0], [230.988495, 35.0], [232.984299, 124.0], [235.000198, 373.0], [235.040497, 31.0], [238.9953, 136.0], [254.985596, 53.0], [273.015991, 44.0], [278.985992, 234.0], [290.337585, 37.0], [298.993011, 153.0], [318.983704, 213.0], [319.086212, 51.0], [319.121613, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 532.1659 Da; putative annotation: N/A; putative formula: C23H29N6O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16500_NEG:scan:499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337643", "EXTRACTSCAN": "16104", "SCANS": "16104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-1913000000-75861f46a2a97b58dda0"}, "peaks": [[77.878098, 33.0], [85.406303, 37.0], [89.023903, 192.0], [101.0242, 67.0], [102.963799, 32.0], [112.8797, 38.0], [113.024399, 218.0], [119.034798, 194.0], [124.499603, 32.0], [125.024597, 190.0], [131.034698, 55.0], [159.029999, 59.0], [161.0457, 281.0], [174.503906, 33.0], [179.056198, 999.0], [193.823898, 35.0], [209.609497, 42.0], [221.067001, 379.0], [323.099396, 314.0], [341.109497, 300.0], [383.119293, 284.0], [485.153412, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 75.0324 Da; putative annotation: N/A; putative formula: C2H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D44_NEG:scan:3784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337644", "EXTRACTSCAN": "16105", "SCANS": "16105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9718000000-0d69fa8dcfdf7c68869e"}, "peaks": [[50.091099, 81.0], [51.935501, 82.0], [67.0728, 96.0], [71.013199, 119.0], [73.963997, 90.0], [77.081902, 82.0], [83.396004, 87.0], [85.920998, 87.0], [89.024002, 204.0], [95.494598, 87.0], [95.746002, 92.0], [101.023598, 121.0], [115.104698, 97.0], [134.061005, 85.0], [153.903198, 88.0], [169.332001, 91.0], [173.471893, 348.0], [179.055603, 145.0], [212.434692, 91.0], [279.352997, 83.0], [341.108795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-D-Xylobiose (delta mass: 60.0207 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097066_n:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337645", "EXTRACTSCAN": "16106", "SCANS": "16106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-9302000000-8e49c43fb461939efeb5"}, "peaks": [[53.090801, 65.0], [59.012402, 209.0], [60.137402, 79.0], [66.133003, 82.0], [67.454803, 72.0], [71.012199, 219.0], [72.991501, 94.0], [73.027901, 102.0], [75.007301, 82.0], [78.957497, 632.0], [83.048897, 82.0], [83.814903, 73.0], [84.452904, 95.0], [85.028, 137.0], [87.007301, 86.0], [89.022903, 214.0], [95.9328, 125.0], [96.9589, 405.0], [96.968102, 999.0], [99.007103, 99.0], [101.023003, 308.0], [113.023201, 138.0], [119.0336, 117.0], [122.7519, 84.0], [123.043602, 135.0], [124.428802, 74.0], [126.903801, 186.0], [146.081207, 120.0], [151.037796, 101.0], [161.044006, 157.0], [179.055206, 148.0], [219.630997, 81.0], [221.064194, 85.0], [315.880798, 104.0], [341.048889, 128.0], [341.083099, 894.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 160.0374 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337646", "EXTRACTSCAN": "16107", "SCANS": "16107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9522000000-609849c6f10e682ee44a"}, "peaks": [[55.018101, 104.0], [57.033699, 252.0], [59.012901, 647.0], [69.033798, 123.0], [71.012901, 474.0], [72.992302, 348.0], [73.028702, 739.0], [75.007896, 653.0], [81.033699, 189.0], [83.012802, 422.0], [85.028503, 554.0], [87.007797, 999.0], [89.023399, 275.0], [95.0131, 94.0], [96.959198, 464.0], [97.028702, 259.0], [99.008003, 343.0], [99.044296, 234.0], [101.023399, 817.0], [103.003098, 135.0], [108.045197, 85.0], [109.028603, 121.0], [111.007797, 108.0], [111.044098, 180.0], [113.023499, 389.0], [115.039398, 231.0], [117.018097, 105.0], [120.962898, 155.0], [125.023598, 127.0], [127.039597, 193.0], [129.0186, 260.0], [131.034897, 83.0], [143.034607, 235.0], [145.013397, 235.0], [147.029694, 121.0], [163.024704, 95.0], [163.060593, 187.0], [177.0401, 332.0], [177.076599, 151.0], [189.040405, 253.0], [205.071198, 480.0], [211.000198, 106.0], [219.939499, 614.0], [233.066605, 307.0], [265.092987, 238.0], [279.098602, 93.0], [303.160706, 141.0], [305.119507, 86.0], [323.095093, 728.0], [323.13681, 676.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 406.1259 Da; putative annotation: Praeroside III; putative formula: C20H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337647", "EXTRACTSCAN": "16108", "SCANS": "16108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-8910010000-601b476759da988d2acc"}, "peaks": [[58.005199, 33.0], [59.0103, 14.0], [59.0131, 206.0], [69.034103, 19.0], [71.013298, 416.0], [72.992599, 52.0], [73.028801, 21.0], [81.034103, 173.0], [83.013397, 29.0], [83.049797, 999.0], [85.029099, 91.0], [87.008499, 39.0], [88.987701, 41.0], [89.024101, 374.0], [93.034401, 116.0], [95.013702, 34.0], [97.029198, 24.0], [101.0243, 187.0], [107.050201, 26.0], [108.021698, 14.0], [109.029404, 300.0], [111.044998, 273.0], [113.024399, 183.0], [119.034798, 114.0], [121.029404, 274.0], [123.045097, 344.0], [125.0242, 24.0], [125.060501, 24.0], [127.0401, 15.0], [129.055405, 36.0], [133.029602, 23.0], [135.044998, 18.0], [137.024307, 126.0], [143.034698, 35.0], [151.0401, 14.0], [155.034897, 408.0], [161.024307, 35.0], [161.045303, 58.0], [173.045105, 36.0], [179.055893, 202.0], [197.045502, 13.0], [271.025208, 17.0], [285.097809, 340.0], [299.078003, 12.0], [317.089203, 21.0], [323.0979, 34.0], [423.130005, 24.0], [447.151703, 49.0], [479.141205, 42.0], [585.183105, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 326.1368 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T2-2-E206_IR002__269:scan:2195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337648", "EXTRACTSCAN": "16109", "SCANS": "16109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l1i-9700000000-b9cf993118c99f4e3ebd"}, "peaks": [[52.312, 76.0], [53.272598, 68.0], [55.016998, 100.0], [59.012199, 973.0], [59.999401, 81.0], [68.988998, 83.0], [71.0121, 542.0], [73.028, 234.0], [83.0121, 150.0], [85.028, 400.0], [98.561798, 106.0], [101.022903, 646.0], [151.170807, 96.0], [166.0625, 733.0], [181.085693, 999.0], [241.535294, 108.0], [242.082596, 96.0], [343.140686, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 146.037 Da; putative annotation: trans-p-Hydroxycinnamic acid; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:2536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337649", "EXTRACTSCAN": "16110", "SCANS": "16110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-1890000000-e247572baf2a1a72e246"}, "peaks": [[71.010498, 11.0], [71.014099, 196.0], [119.051102, 694.0], [131.050705, 35.0], [133.065994, 10.0], [159.044006, 10.0], [161.059692, 55.0], [163.039093, 300.0], [175.038193, 49.0], [205.0495, 98.0], [217.049301, 13.0], [235.060898, 999.0], [259.061615, 50.0], [277.072906, 11.0], [295.083191, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 546.3413 Da; putative annotation: N/A; putative formula: C29H54O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337650", "EXTRACTSCAN": "16111", "SCANS": "16111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4910000000-b837254525a26ad12b27"}, "peaks": [[51.515099, 39.0], [52.868698, 35.0], [59.0126, 256.0], [61.081902, 40.0], [61.184601, 42.0], [64.910301, 34.0], [70.654099, 36.0], [71.012497, 312.0], [78.164101, 36.0], [85.028297, 207.0], [89.0233, 404.0], [101.059601, 999.0], [101.066101, 63.0], [113.023201, 671.0], [115.075104, 79.0], [120.838402, 36.0], [131.033798, 682.0], [143.070297, 189.0], [149.044601, 145.0], [173.081299, 83.0], [179.055695, 79.0], [209.940903, 39.0], [233.102997, 111.0], [253.217102, 493.0], [346.103912, 39.0], [415.270294, 131.0], [517.337097, 62.0], [654.373413, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 526.3142 Da; putative annotation: N/A; putative formula: C26H34N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337651", "EXTRACTSCAN": "16112", "SCANS": "16112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7800209000-aac8b05ccbcfb344ae31"}, "peaks": [[59.012402, 128.0], [67.834, 187.0], [71.012398, 248.0], [73.028099, 89.0], [85.028198, 104.0], [89.023003, 130.0], [101.023102, 326.0], [103.038902, 67.0], [113.023102, 174.0], [119.033798, 70.0], [145.049698, 41.0], [159.028397, 40.0], [161.044601, 278.0], [163.060394, 48.0], [204.020004, 42.0], [277.870087, 41.0], [495.295593, 309.0], [548.988708, 43.0], [641.355103, 999.0], [687.352905, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 190.0637 Da; putative annotation: N/A; putative formula: C11H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337652", "EXTRACTSCAN": "16113", "SCANS": "16113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-9520040000-cee98bf6701ba308fb86"}, "peaks": [[57.0331, 17.0], [59.012299, 57.0], [63.364399, 14.0], [68.065102, 73.0], [71.012398, 72.0], [72.991699, 24.0], [74.989403, 17.0], [75.007301, 96.0], [78.010399, 15.0], [85.028198, 118.0], [87.007103, 39.0], [90.984596, 999.0], [95.012299, 43.0], [96.998596, 15.0], [99.007401, 93.0], [103.001999, 19.0], [112.9842, 28.0], [113.023201, 309.0], [115.002296, 26.0], [117.017799, 35.0], [121.028297, 569.0], [122.126198, 14.0], [129.017899, 24.0], [157.012894, 17.0], [175.024002, 28.0], [193.049194, 24.0], [207.065704, 419.0], [207.665802, 14.0], [231.048599, 16.0], [260.586212, 15.0], [267.157501, 17.0], [335.668915, 19.0], [561.161377, 846.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 99.9899 Da; putative annotation: N/A; putative formula: C4H5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_45:scan:1314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337653", "EXTRACTSCAN": "16114", "SCANS": "16114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0190000000-8adb72a2a5a8ef7f2ac1"}, "peaks": [[173.998199, 794.0], [215.059296, 869.0], [218.605896, 55.0], [225.044403, 460.0], [225.996307, 440.0], [229.046997, 764.0], [257.031189, 135.0], [271.053711, 759.0], [272.059113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 56.0256 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337654", "EXTRACTSCAN": "16115", "SCANS": "16115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-8920000000-08bf04b3d195ab04f495"}, "peaks": [[51.257, 89.0], [51.545502, 68.0], [54.293598, 70.0], [59.0126, 731.0], [70.796303, 144.0], [71.012497, 339.0], [71.049004, 172.0], [72.991798, 465.0], [73.028297, 539.0], [83.049004, 352.0], [85.028099, 116.0], [97.028397, 172.0], [97.064796, 132.0], [99.0438, 124.0], [101.023201, 162.0], [111.0075, 546.0], [115.038803, 209.0], [125.059502, 285.0], [125.871902, 97.0], [127.038597, 81.0], [143.070099, 267.0], [145.0495, 999.0], [151.037994, 74.0], [152.088699, 79.0], [154.997498, 92.0], [155.682999, 84.0], [169.049606, 226.0], [187.060501, 486.0], [205.071106, 734.0], [205.106903, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 150.0335 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:1048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337655", "EXTRACTSCAN": "16116", "SCANS": "16116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-8950000000-886fcbd8259964da21b4"}, "peaks": [[59.014198, 999.0], [71.013802, 221.0], [71.0214, 74.0], [80.967201, 79.0], [85.029099, 81.0], [87.009003, 109.0], [89.026299, 495.0], [101.023499, 44.0], [130.089401, 100.0], [131.037704, 134.0], [134.048599, 68.0], [137.060806, 68.0], [139.076202, 34.0], [149.045303, 356.0], [149.059494, 53.0], [149.070602, 71.0], [151.072998, 179.0], [152.045593, 450.0], [167.071106, 302.0], [178.065506, 175.0], [193.083801, 41.0], [239.050705, 225.0], [255.086899, 303.0], [299.028992, 50.0], [299.080505, 454.0], [299.202515, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 101.9491 Da; putative annotation: N/A; putative formula: C2H-1O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:8649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337656", "EXTRACTSCAN": "16117", "SCANS": "16117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-2219000000-fb6b1973a6431b85cd13"}, "peaks": [[78.956299, 93.0], [78.965103, 93.0], [96.9702, 311.0], [138.980392, 465.0], [198.922394, 111.0], [259.024506, 254.0], [342.953186, 730.0], [360.97049, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 84.0212 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337657", "EXTRACTSCAN": "16118", "SCANS": "16118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-6940000000-f27909d2e228b5031247"}, "peaks": [[57.0336, 39.0], [59.012798, 218.0], [66.271797, 14.0], [66.275398, 11.0], [71.012802, 163.0], [72.992104, 18.0], [73.028503, 14.0], [75.007698, 24.0], [85.028503, 215.0], [87.007698, 351.0], [87.0438, 12.0], [89.023399, 285.0], [90.725098, 10.0], [94.028603, 21.0], [96.959297, 29.0], [97.028603, 14.0], [99.0075, 18.0], [101.023399, 999.0], [101.029404, 11.0], [103.039001, 38.0], [111.007698, 33.0], [113.023499, 76.0], [115.039101, 27.0], [117.0177, 12.0], [119.033798, 54.0], [120.995598, 26.0], [121.8284, 10.0], [129.018402, 276.0], [131.033997, 43.0], [133.050003, 65.0], [143.034103, 12.0], [149.0448, 19.0], [159.029099, 149.0], [163.060699, 32.0], [165.040207, 17.0], [167.020401, 18.0], [177.039902, 130.0], [179.622498, 11.0], [181.070999, 110.0], [221.057297, 42.0], [247.082504, 17.0], [265.042114, 22.0], [265.092987, 941.0], [265.118713, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 143.9362 Da; putative annotation: N/A; putative formula: C3HN2O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337658", "EXTRACTSCAN": "16119", "SCANS": "16119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9810000000-0d67d3149ceb7b74436f"}, "peaks": [[52.049999, 113.0], [55.723099, 123.0], [56.408901, 113.0], [57.3447, 103.0], [59.012798, 772.0], [61.987301, 194.0], [71.012802, 359.0], [78.958199, 128.0], [84.764198, 130.0], [85.028297, 154.0], [89.023399, 999.0], [90.932503, 138.0], [99.007698, 337.0], [101.023399, 365.0], [101.7099, 125.0], [108.1744, 123.0], [113.023399, 193.0], [115.038002, 131.0], [124.329102, 122.0], [125.842201, 130.0], [129.018402, 630.0], [147.029297, 175.0], [155.307297, 131.0], [163.060303, 340.0], [174.955704, 393.0], [181.070999, 343.0], [182.166595, 119.0], [218.982101, 176.0], [230.987, 165.0], [279.002014, 166.0], [325.112396, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 750.246 Da; putative annotation: N/A; putative formula: C59H30N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337659", "EXTRACTSCAN": "16120", "SCANS": "16120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0is0-6931110000-e08376a178d309c598d9"}, "peaks": [[66.618401, 144.0], [71.012901, 216.0], [73.028603, 552.0], [73.493301, 152.0], [85.028503, 164.0], [89.0233, 999.0], [101.023399, 697.0], [113.023499, 470.0], [131.033997, 936.0], [149.045105, 429.0], [161.045197, 381.0], [208.842804, 138.0], [214.024094, 146.0], [221.066803, 242.0], [263.077789, 269.0], [281.0867, 194.0], [335.100311, 190.0], [395.118591, 195.0], [402.572601, 148.0], [467.141693, 237.0], [480.651215, 157.0], [527.160706, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Probenecid (delta mass: 608.1522 Da; putative annotation: N/A; putative formula: C20H26N12O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "892.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_L:scan:1408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337660", "EXTRACTSCAN": "16121", "SCANS": "16121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qd-2910300000-e56666e687400f942cf3"}, "peaks": [[63.9618, 364.0], [64.132103, 81.0], [64.969597, 199.0], [70.1502, 78.0], [91.924797, 129.0], [133.404404, 80.0], [139.994095, 316.0], [141.001694, 913.0], [164.0755, 458.0], [190.708298, 84.0], [198.059601, 999.0], [284.096313, 457.0], [401.040497, 98.0], [402.044189, 163.0], [421.530487, 86.0], [434.028992, 621.0], [642.392212, 117.0], [775.43988, 121.0], [892.246277, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 591.2039 Da; putative annotation: N/A; putative formula: C31H33N3O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:5727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337661", "EXTRACTSCAN": "16122", "SCANS": "16122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-220cd8c0807a1bba50a5"}, "peaks": [[59.013199, 125.0], [59.013401, 187.0], [59.013599, 175.0], [59.013802, 108.0], [71.012703, 85.0], [71.013, 298.0], [71.013199, 627.0], [71.013496, 980.0], [71.013802, 999.0], [71.014099, 652.0], [71.014397, 322.0], [71.014702, 92.0], [72.008499, 89.0], [72.008797, 135.0], [72.009102, 131.0], [72.992599, 100.0], [72.992897, 138.0], [72.993202, 116.0], [73.028999, 88.0], [73.029297, 120.0], [73.029602, 99.0], [74.024498, 113.0], [74.024803, 103.0], [83.013603, 84.0], [83.013901, 102.0], [85.0289, 91.0], [85.029297, 149.0], [85.029701, 169.0], [85.029999, 119.0], [89.023903, 163.0], [89.0243, 253.0], [89.024696, 252.0], [89.025101, 163.0], [97.029198, 110.0], [97.029701, 118.0], [101.023399, 172.0], [101.023804, 322.0], [101.0243, 460.0], [101.024803, 403.0], [101.025299, 247.0], [101.025803, 104.0], [104.034798, 94.0], [104.035301, 134.0], [104.035797, 116.0], [113.024399, 107.0], [161.045502, 93.0], [179.054596, 118.0], [179.055695, 190.0], [179.056793, 204.0], [179.057999, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 60.0169 Da; putative annotation: N/A; putative formula: CH4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337662", "EXTRACTSCAN": "16123", "SCANS": "16123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-0910000000-60be4c0687c02a956891"}, "peaks": [[53.882301, 75.0], [74.024498, 102.0], [100.769302, 84.0], [102.328201, 98.0], [109.180801, 91.0], [128.0354, 448.0], [141.066605, 126.0], [167.046097, 999.0], [185.057098, 573.0], [227.067505, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 479.09 Da; putative annotation: N/A; putative formula: C22H17N5O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337663", "EXTRACTSCAN": "16124", "SCANS": "16124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9440000000-7d1836b18904dad2e524"}, "peaks": [[59.013901, 489.0], [70.533798, 20.0], [71.013901, 190.0], [71.672401, 22.0], [72.992798, 29.0], [73.029701, 25.0], [78.959198, 999.0], [83.013802, 22.0], [85.029602, 47.0], [87.008904, 20.0], [89.025101, 96.0], [97.029503, 23.0], [101.024696, 128.0], [113.024399, 73.0], [115.039398, 21.0], [119.035004, 43.0], [143.034195, 52.0], [152.995804, 74.0], [161.045807, 171.0], [168.041, 141.0], [179.050705, 345.0], [206.087204, 21.0], [221.046005, 232.0], [242.053406, 724.0], [263.040894, 117.0], [304.824188, 60.0], [316.071991, 63.0], [341.062195, 28.0], [382.587799, 21.0], [406.84021, 24.0], [439.778992, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 104.0379 Da; putative annotation: N/A; putative formula: C6H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-2-E038_IR002__272:scan:4047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337664", "EXTRACTSCAN": "16125", "SCANS": "16125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9500000000-68b739db1062d5be78ad"}, "peaks": [[58.004299, 30.0], [59.012199, 999.0], [61.680199, 12.0], [62.705799, 12.0], [71.012199, 579.0], [73.027802, 31.0], [83.542702, 12.0], [85.027901, 85.0], [87.007004, 27.0], [89.022697, 505.0], [95.012398, 86.0], [97.5466, 13.0], [101.022697, 310.0], [111.983597, 12.0], [113.022797, 209.0], [119.033203, 166.0], [121.039101, 424.0], [121.472198, 13.0], [127.063904, 15.0], [129.397903, 13.0], [131.033997, 18.0], [143.033798, 75.0], [151.060104, 196.0], [161.044601, 29.0], [179.054794, 108.0], [313.113312, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 40.0 eV (delta mass: 244.1304 Da; putative annotation: N/A; putative formula: C9H12N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-65_NEG:scan:1503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337665", "EXTRACTSCAN": "16126", "SCANS": "16126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0449200000-ee2523a6651dd87f424b"}, "peaks": [[152.996002, 36.0], [187.096802, 473.0], [197.045898, 22.0], [241.011703, 508.0], [259.022888, 28.0], [261.133087, 17.0], [289.073395, 33.0], [295.122009, 12.0], [315.048096, 70.0], [323.088898, 999.0], [341.10199, 84.0], [443.228088, 15.0], [457.156097, 40.0], [457.278595, 19.0], [460.254913, 14.0], [467.227386, 18.0], [471.157898, 28.0], [471.236694, 28.0], [484.226013, 27.0], [485.139008, 12.0], [485.242615, 86.0], [488.146393, 51.0], [503.173798, 86.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 495.252 Da; putative annotation: N/A; putative formula: C31H33N3O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:11_1_clavu_M_SAMPLE_OE_5-Media_7_A11_Neg:scan:2145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337666", "EXTRACTSCAN": "16127", "SCANS": "16127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-9800102000-71a57187177928b0218e"}, "peaks": [[70.115601, 40.0], [71.012299, 939.0], [72.991699, 56.0], [73.028099, 299.0], [75.007202, 87.0], [78.336403, 35.0], [83.012299, 216.0], [85.028, 746.0], [87.007301, 87.0], [87.804703, 37.0], [88.141403, 38.0], [88.544296, 45.0], [89.023003, 276.0], [95.012299, 186.0], [99.007301, 293.0], [101.023003, 999.0], [106.320396, 43.0], [110.023697, 79.0], [110.9842, 53.0], [113.023003, 602.0], [119.033096, 82.0], [125.095901, 80.0], [126.1315, 48.0], [127.050003, 184.0], [131.033997, 206.0], [159.028503, 69.0], [161.044601, 280.0], [169.060303, 125.0], [169.085693, 57.0], [178.052704, 51.0], [179.055206, 90.0], [221.066498, 93.0], [272.868591, 50.0], [304.308807, 54.0], [305.957886, 46.0], [339.377106, 46.0], [355.253693, 47.0], [410.148407, 83.0], [451.157898, 52.0], [452.159698, 351.0], [485.140594, 65.0], [486.146698, 146.0], [552.267212, 228.0], [552.771484, 71.0], [633.296326, 596.0], [633.790222, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 249.1181 Da; putative annotation: N/A; putative formula: C6H15N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:8309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337667", "EXTRACTSCAN": "16128", "SCANS": "16128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0900100000-125a82970ad1c170d73a"}, "peaks": [[59.013, 208.0], [60.016399, 47.0], [71.013199, 116.0], [89.024002, 37.0], [101.0243, 51.0], [101.060402, 348.0], [102.063698, 131.0], [103.064796, 51.0], [107.013702, 40.0], [113.024498, 52.0], [115.076202, 569.0], [115.079803, 40.0], [116.079597, 230.0], [117.080399, 51.0], [118.084099, 34.0], [123.008598, 400.0], [124.012001, 182.0], [124.016098, 35.0], [125.0131, 85.0], [125.024101, 381.0], [126.027397, 137.0], [127.028702, 103.0], [139.003601, 89.0], [141.019394, 115.0], [143.071503, 67.0], [151.003403, 542.0], [151.008896, 36.0], [152.006699, 219.0], [153.008408, 208.0], [154.011703, 42.0], [162.032394, 63.0], [165.055801, 95.0], [168.006607, 56.0], [169.014099, 999.0], [169.020706, 43.0], [170.010498, 63.0], [170.017395, 600.0], [171.018204, 474.0], [172.022003, 112.0], [177.055298, 172.0], [193.050201, 45.0], [195.066299, 99.0], [211.024506, 151.0], [212.028198, 98.0], [213.0289, 126.0], [214.032593, 41.0], [315.062012, 42.0], [347.684204, 33.0], [417.1297, 569.0], [418.131104, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380362-01!1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 478.1802 Da; putative annotation: N/A; putative formula: C22H31N4O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:8137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337668", "EXTRACTSCAN": "16129", "SCANS": "16129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0691-2938000000-77c9843f7f61c5563c46"}, "peaks": [[51.319901, 75.0], [55.533298, 85.0], [64.103897, 76.0], [70.103996, 79.0], [71.072403, 89.0], [78.313499, 111.0], [80.668404, 84.0], [86.388397, 98.0], [99.373901, 97.0], [109.029297, 154.0], [109.672401, 93.0], [121.029404, 384.0], [132.507401, 113.0], [135.673401, 84.0], [136.678604, 100.0], [165.055496, 999.0], [169.014694, 101.0], [179.071106, 580.0], [191.485107, 89.0], [191.876297, 93.0], [194.296005, 91.0], [203.627701, 92.0], [205.086899, 752.0], [205.501205, 100.0], [206.090698, 118.0], [299.99231, 131.0], [300.997986, 135.0], [315.014496, 498.0], [327.122803, 580.0], [328.126709, 215.0], [345.134399, 887.0], [346.137604, 219.0], [353.570404, 98.0], [359.39389, 88.0], [361.979095, 108.0], [477.067413, 118.0], [548.378296, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ac-Asp-Glu (delta mass: 129.0529 Da; putative annotation: N/A; putative formula: C4H7N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD6-0803-NEG:scan:3296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337669", "EXTRACTSCAN": "16130", "SCANS": "16130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-1912700000-eeb3e94bd8d664bb68f0"}, "peaks": [[96.010399, 192.0], [102.0578, 135.0], [128.037903, 582.0], [138.0569, 63.0], [146.050095, 461.0], [155.048096, 134.0], [195.087997, 100.0], [257.083405, 115.0], [275.097992, 119.0], [311.105286, 95.0], [337.084015, 66.0], [355.089203, 168.0], [414.12439, 999.0], [432.117096, 149.0], [432.143097, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of uridine (delta mass: 162.0576 Da; putative annotation: N/A; putative formula: C4H10N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096905_n:scan:1324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337670", "EXTRACTSCAN": "16131", "SCANS": "16131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-d1fd6ddbbf41c77e7715"}, "peaks": [[108.020302, 47.0], [111.007599, 17.0], [124.015297, 11.0], [152.010605, 204.0], [243.066406, 999.0], [405.120514, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 550.1739 Da; putative annotation: N/A; putative formula: C32H26N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1053.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337671", "EXTRACTSCAN": "16132", "SCANS": "16132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0310091000-8336c3202ec6fddec03a"}, "peaks": [[101.023499, 56.0], [113.023399, 37.0], [119.034103, 24.0], [131.034195, 13.0], [143.033905, 29.0], [148.744598, 18.0], [148.756104, 14.0], [161.044495, 57.0], [173.536301, 24.0], [179.038895, 12.0], [179.055099, 210.0], [221.065598, 135.0], [281.086792, 13.0], [323.097504, 33.0], [341.107513, 48.0], [383.118713, 38.0], [485.146912, 16.0], [503.1604, 999.0], [504.164307, 70.0], [549.166504, 55.0], [665.213684, 164.0], [666.21283, 16.0], [1007.327881, 99.0], [1008.339172, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384776-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 62.9964 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337672", "EXTRACTSCAN": "16133", "SCANS": "16133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0632091000-75f79fab12e14a6eacd4"}, "peaks": [[94.775497, 18.0], [96.135498, 20.0], [99.036301, 20.0], [112.681702, 19.0], [124.015099, 25.0], [125.023804, 43.0], [129.775299, 17.0], [148.439499, 18.0], [151.003006, 37.0], [169.000107, 22.0], [169.013107, 299.0], [173.546005, 258.0], [241.0345, 32.0], [255.028702, 27.0], [257.046509, 20.0], [284.031403, 164.0], [285.038696, 141.0], [313.055695, 179.0], [322.640503, 22.0], [375.197388, 21.0], [399.46109, 19.0], [447.090302, 49.0], [599.103882, 999.0], [599.215698, 35.0], [600.106079, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 456.0328 Da; putative annotation: N/A; putative formula: C21H12O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1091.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337673", "EXTRACTSCAN": "16134", "SCANS": "16134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0911204504-61e91e8cbc2e201aef4b"}, "peaks": [[103.048103, 23.0], [123.0084, 39.0], [124.016899, 31.0], [125.023499, 134.0], [137.623505, 28.0], [141.843704, 33.0], [150.223907, 28.0], [162.429092, 31.0], [166.997803, 48.0], [168.005203, 44.0], [169.013306, 565.0], [173.543503, 693.0], [211.024597, 57.0], [221.046005, 61.0], [295.046295, 88.0], [313.054993, 202.0], [339.780609, 39.0], [344.211914, 40.0], [431.094086, 45.0], [447.058014, 62.0], [459.820496, 37.0], [465.065887, 407.0], [617.077026, 739.0], [635.085388, 102.0], [787.098999, 999.0], [788.09729, 116.0], [939.109375, 722.0], [940.108276, 136.0], [1016.916382, 49.0], [1091.112183, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methyl-3-(trifluoromethyl)benzoic acid (delta mass: 19.9878 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:2712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337674", "EXTRACTSCAN": "16135", "SCANS": "16135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-2920000000-2b0ef12b1cf2a0cfa1a1"}, "peaks": [[58.1082, 26.0], [58.993999, 151.0], [59.014, 33.0], [62.988899, 48.0], [68.995903, 185.0], [70.994102, 59.0], [74.991096, 21.0], [77.748398, 27.0], [79.000298, 591.0], [79.957603, 165.0], [80.965401, 120.0], [84.831902, 30.0], [89.440903, 23.0], [91.742401, 26.0], [92.996101, 94.0], [99.0056, 116.0], [111.211304, 25.0], [119.011703, 999.0], [120.015099, 176.0], [120.991096, 46.0], [121.018501, 235.0], [132.081894, 25.0], [136.072098, 25.0], [136.660202, 25.0], [137.025101, 76.0], [137.097702, 60.0], [139.011398, 34.0], [139.018097, 620.0], [139.028793, 25.0], [139.077606, 30.0], [140.021393, 121.0], [140.997406, 68.0], [141.024796, 142.0], [144.450195, 27.0], [145.000504, 103.0], [146.036697, 29.0], [151.725494, 26.0], [151.989395, 23.0], [153.031097, 215.0], [159.024307, 940.0], [160.027893, 146.0], [161.031006, 247.0], [161.061295, 48.0], [165.006699, 400.0], [181.087906, 60.0], [185.013, 251.0], [204.979996, 39.0], [205.018997, 883.0], [208.976807, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amorfrutin 2 (delta mass: 306.1833 Da; putative annotation: N/A; putative formula: C18H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_BA11_01_3327:scan:524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337675", "EXTRACTSCAN": "16136", "SCANS": "16136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0029000000-cd2fdf80fef21307b328"}, "peaks": [[191.110397, 69.0], [203.101303, 74.0], [237.869995, 53.0], [261.189514, 245.0], [304.053711, 57.0], [304.435303, 30.0], [304.721008, 80.0], [305.178802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 330.2423 Da; putative annotation: N/A; putative formula: C19H30N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:6163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337676", "EXTRACTSCAN": "16137", "SCANS": "16137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-5918300000-ac729fcff1e94fcb2712"}, "peaks": [[54.589199, 34.0], [56.543201, 21.0], [56.547001, 24.0], [59.013699, 38.0], [66.1222, 25.0], [71.013702, 113.0], [73.029503, 132.0], [85.029099, 38.0], [89.131599, 28.0], [89.865097, 31.0], [93.978401, 25.0], [95.013802, 29.0], [97.029404, 88.0], [99.044899, 74.0], [101.0243, 319.0], [111.045197, 42.0], [113.0243, 175.0], [115.803596, 26.0], [134.803406, 29.0], [161.045303, 287.0], [171.103104, 141.0], [181.123703, 57.0], [199.134201, 104.0], [211.135406, 45.0], [229.144104, 62.0], [253.144806, 82.0], [329.233704, 999.0], [329.273712, 35.0], [371.242706, 49.0], [423.277893, 170.0], [491.278412, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 386.194 Da; putative annotation: N/A; putative formula: C19H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D3:scan:904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337677", "EXTRACTSCAN": "16138", "SCANS": "16138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-3972100000-a11a5932d40385048c32"}, "peaks": [[53.603901, 58.0], [57.5056, 56.0], [59.013302, 263.0], [63.862099, 65.0], [71.013397, 149.0], [85.029503, 64.0], [87.008698, 60.0], [89.024399, 126.0], [91.919601, 108.0], [101.024498, 95.0], [113.025101, 69.0], [121.029503, 100.0], [138.033096, 85.0], [153.055893, 260.0], [163.867096, 69.0], [177.019608, 73.0], [181.015198, 65.0], [181.051498, 105.0], [182.022797, 192.0], [183.030899, 101.0], [191.035599, 110.0], [195.067703, 82.0], [197.045395, 927.0], [208.077698, 63.0], [209.047195, 92.0], [219.066406, 160.0], [226.048599, 448.0], [227.054596, 75.0], [241.071594, 999.0], [270.406708, 69.0], [326.063385, 83.0], [341.087585, 364.0], [371.1138, 148.0], [401.125488, 149.0], [406.168793, 69.0], [421.186493, 111.0], [526.764893, 76.0], [583.239197, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 386.1077 Da; putative annotation: N/A; putative formula: C15H30O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337678", "EXTRACTSCAN": "16139", "SCANS": "16139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4439000000-ba2d4316f0a92c61339f"}, "peaks": [[52.8703, 59.0], [56.6194, 68.0], [59.012901, 125.0], [69.929199, 65.0], [71.012802, 97.0], [77.6894, 79.0], [85.899696, 68.0], [87.007698, 87.0], [89.023499, 197.0], [101.023399, 70.0], [103.156403, 71.0], [110.912399, 58.0], [113.023499, 211.0], [116.768204, 66.0], [119.033897, 109.0], [141.017807, 92.0], [143.034302, 107.0], [179.055801, 182.0], [200.823898, 75.0], [205.035004, 272.0], [210.023804, 71.0], [217.158096, 235.0], [224.684906, 69.0], [227.394699, 62.0], [303.506195, 150.0], [339.093292, 83.0], [341.108398, 347.0], [344.41571, 75.0], [350.636505, 74.0], [385.07251, 163.0], [385.098389, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380799-01!5-[5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid (delta mass: 186.124 Da; putative annotation: N/A; putative formula: C6H14N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090006:Yeast_dd_neg_1_lipid_2D_RP_HILIC:scan:886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337679", "EXTRACTSCAN": "16140", "SCANS": "16140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0491000000-7595904a613badd7792a"}, "peaks": [[82.759499, 31.0], [83.749199, 32.0], [85.029198, 32.0], [93.3218, 33.0], [148.106003, 30.0], [168.810394, 41.0], [185.118103, 556.0], [193.962402, 34.0], [203.128693, 999.0], [203.188004, 36.0], [215.240906, 67.0], [215.264206, 63.0], [232.409698, 32.0], [233.643097, 32.0], [245.138901, 161.0], [250.291, 30.0], [260.226288, 30.0], [267.208588, 33.0], [304.360413, 48.0], [328.935089, 35.0], [353.235992, 81.0], [360.309387, 34.0], [365.848999, 36.0], [371.243011, 45.0], [385.542297, 35.0], [416.765411, 38.0], [557.367371, 39.0], [780.245178, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 97.9754 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_4_1:scan:1595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337680", "EXTRACTSCAN": "16141", "SCANS": "16141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-1920000000-00317aa61fb443af0c4e"}, "peaks": [[72.009804, 146.0], [93.033798, 276.0], [107.047997, 59.0], [119.049202, 437.0], [163.036804, 731.0], [180.066895, 999.0], [218.020493, 634.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 425.1396 Da; putative annotation: N/A; putative formula: C23H24NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:2031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337681", "EXTRACTSCAN": "16142", "SCANS": "16142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0710911300-ff40592928708bce82e8"}, "peaks": [[101.024399, 17.0], [109.029503, 54.0], [111.045197, 149.0], [112.048599, 32.0], [113.024498, 27.0], [121.029503, 36.0], [123.045197, 415.0], [124.048599, 79.0], [137.024506, 148.0], [138.027802, 28.0], [155.035095, 359.0], [156.038406, 88.0], [161.0457, 164.0], [162.048996, 26.0], [166.998703, 30.0], [169.014297, 38.0], [173.494598, 29.0], [173.504303, 30.0], [202.078796, 201.0], [273.097992, 27.0], [285.098206, 113.0], [286.101593, 55.0], [317.087891, 77.0], [318.091309, 42.0], [405.118805, 20.0], [423.129791, 972.0], [424.133209, 999.0], [449.108795, 18.0], [450.11261, 17.0], [518.175171, 43.0], [561.161377, 100.0], [562.164612, 205.0], [653.333801, 17.0], [654.336975, 21.0], [655.346497, 34.0], [656.349915, 24.0], [662.334717, 31.0], [662.835388, 38.0], [663.339478, 77.0], [671.339478, 21.0], [742.858521, 20.0], [743.361023, 70.0], [743.862488, 187.0], [744.365784, 513.0], [815.383118, 20.0], [816.390686, 17.0], [817.398315, 25.0], [818.401123, 18.0], [825.387085, 21.0], [848.267517, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 176.0477 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-SA3-CC:scan:6018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337682", "EXTRACTSCAN": "16143", "SCANS": "16143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-4900000000-119c8f142f70c5b60f14"}, "peaks": [[51.286098, 64.0], [54.334801, 59.0], [57.033001, 91.0], [74.123802, 72.0], [85.028, 999.0], [92.1082, 192.0], [92.113297, 82.0], [105.906799, 83.0], [111.007401, 934.0], [120.954803, 90.0], [129.018097, 310.0], [134.036804, 96.0], [140.489304, 70.0], [147.028595, 218.0], [149.444107, 77.0], [154.997498, 151.0], [163.038406, 153.0], [173.008194, 283.0], [175.038605, 159.0], [191.019104, 162.0], [193.049698, 271.0], [217.994598, 86.0], [287.940613, 95.0], [297.233612, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 303.121 Da; putative annotation: N/A; putative formula: C17H22NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:3005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337683", "EXTRACTSCAN": "16144", "SCANS": "16144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1090360000-54d7f01d245683d4989a"}, "peaks": [[56.134499, 16.0], [56.1385, 19.0], [57.32, 10.0], [59.013901, 27.0], [63.855999, 11.0], [66.757797, 13.0], [73.029503, 24.0], [83.9422, 10.0], [87.008904, 18.0], [113.060799, 12.0], [126.905098, 15.0], [135.792603, 11.0], [140.039703, 14.0], [153.275406, 13.0], [202.078796, 999.0], [203.082306, 129.0], [316.983795, 14.0], [341.212891, 15.0], [385.201111, 18.0], [385.240112, 11.0], [417.228912, 27.0], [417.262787, 16.0], [429.156403, 20.0], [429.191803, 39.0], [429.228088, 28.0], [437.180603, 17.0], [443.206696, 14.0], [459.201691, 34.0], [461.181213, 27.0], [461.218414, 78.0], [461.25531, 61.0], [473.180603, 25.0], [473.218811, 18.0], [487.197113, 15.0], [489.885193, 12.0], [505.128113, 23.0], [505.169586, 76.0], [505.207214, 323.0], [505.24469, 273.0], [505.282593, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 356.0743 Da; putative annotation: N/A; putative formula: C15H16O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:9689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337684", "EXTRACTSCAN": "16145", "SCANS": "16145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-1930000000-45ac46894d907a9cb4a9"}, "peaks": [[57.033199, 31.0], [58.979198, 14.0], [61.987, 113.0], [63.022598, 14.0], [66.684601, 13.0], [73.7658, 17.0], [79.395203, 14.0], [81.033401, 38.0], [83.012398, 96.0], [92.1791, 20.0], [99.980202, 16.0], [107.012299, 23.0], [109.028297, 48.0], [112.984299, 273.0], [113.987701, 58.0], [114.988503, 25.0], [123.0439, 271.0], [123.052299, 21.0], [125.023201, 383.0], [125.031898, 30.0], [126.026299, 25.0], [135.043793, 27.0], [137.023499, 33.0], [137.730194, 18.0], [147.044098, 35.0], [151.002808, 94.0], [163.038605, 37.0], [167.034103, 999.0], [167.048706, 35.0], [168.037704, 72.0], [174.955093, 23.0], [177.154007, 17.0], [180.9729, 27.0], [181.916901, 26.0], [183.914001, 22.0], [191.034607, 36.0], [191.945908, 86.0], [248.960403, 48.0], [249.904999, 22.0], [249.964203, 32.0], [271.060486, 36.0], [289.071899, 757.0], [290.076294, 81.0], [292.51651, 18.0], [299.055786, 54.0], [313.056793, 26.0], [321.998108, 18.0], [461.108887, 30.0], [472.450195, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 322.1256 Da; putative annotation: N/A; putative formula: C18H18N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:11358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337685", "EXTRACTSCAN": "16146", "SCANS": "16146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5439000000-8554777da9fcd3097ff4"}, "peaks": [[50.3018, 33.0], [53.896599, 27.0], [59.013199, 50.0], [61.631199, 28.0], [71.013298, 34.0], [71.661499, 28.0], [83.049896, 226.0], [83.281998, 39.0], [83.668404, 30.0], [84.4841, 31.0], [84.819801, 32.0], [85.480301, 28.0], [87.366997, 36.0], [89.0242, 41.0], [91.914299, 67.0], [93.034401, 49.0], [112.985802, 121.0], [113.060898, 55.0], [121.029503, 235.0], [125.024399, 49.0], [150.013504, 40.0], [169.014297, 40.0], [174.889694, 31.0], [177.661896, 38.0], [190.228394, 36.0], [195.774796, 36.0], [205.087006, 408.0], [206.089798, 61.0], [291.662811, 47.0], [300.998688, 66.0], [311.128815, 999.0], [312.131989, 214.0], [315.302704, 45.0], [318.079193, 41.0], [355.161713, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thelephoric acid (delta mass: 97.9723 Da; putative annotation: N/A; putative formula: C4H3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1093M_20210402_9wk_FBG:scan:4651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337686", "EXTRACTSCAN": "16147", "SCANS": "16147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2029000000-dce23942e7f2879b0511"}, "peaks": [[51.638302, 17.0], [51.955299, 20.0], [52.609901, 19.0], [55.184299, 16.0], [55.185101, 18.0], [56.159901, 21.0], [57.193298, 20.0], [59.3974, 20.0], [60.0769, 17.0], [62.266399, 17.0], [65.537003, 18.0], [65.634598, 19.0], [65.690102, 20.0], [68.528603, 20.0], [68.825401, 18.0], [72.370697, 19.0], [72.779297, 20.0], [75.290199, 25.0], [79.143204, 19.0], [85.372498, 22.0], [88.449303, 19.0], [90.277397, 20.0], [104.208, 24.0], [113.9618, 20.0], [128.7276, 21.0], [175.330002, 20.0], [188.0401, 25.0], [193.647095, 18.0], [194.402802, 19.0], [209.041, 41.0], [212.396393, 22.0], [216.084106, 21.0], [223.1651, 41.0], [227.051498, 73.0], [236.897507, 20.0], [267.974304, 43.0], [269.98999, 64.0], [274.503815, 24.0], [296.996887, 21.0], [305.005798, 58.0], [315.039703, 20.0], [323.015991, 31.0], [338.902008, 27.0], [351.01001, 999.0], [366.985107, 188.0], [381.718597, 20.0], [427.526215, 21.0], [448.987701, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thelephoric acid (delta mass: 81.9993 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1102M_20210406_9wk_RBG:scan:4476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337687", "EXTRACTSCAN": "16148", "SCANS": "16148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2059000000-5c93e02d6f76edd71d59"}, "peaks": [[60.140598, 26.0], [65.375198, 28.0], [66.530403, 22.0], [71.232399, 23.0], [72.966202, 23.0], [73.415199, 25.0], [73.5998, 24.0], [74.099197, 27.0], [75.092102, 23.0], [76.156303, 25.0], [79.448997, 25.0], [82.759201, 26.0], [86.840599, 25.0], [86.906799, 28.0], [91.121902, 24.0], [91.949402, 25.0], [94.491699, 26.0], [95.2155, 26.0], [104.205399, 41.0], [110.2658, 26.0], [130.401596, 25.0], [142.9646, 29.0], [185.680893, 28.0], [205.348999, 24.0], [212.824005, 656.0], [217.772202, 30.0], [237.723801, 26.0], [259.631714, 23.0], [260.279999, 31.0], [261.04541, 25.0], [269.98999, 96.0], [271.754791, 25.0], [304.000702, 200.0], [305.006287, 56.0], [315.040314, 69.0], [321.187012, 28.0], [321.842896, 26.0], [323.01709, 41.0], [351.011505, 999.0], [385.385986, 27.0], [433.013397, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 221.8335 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:6622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337688", "EXTRACTSCAN": "16149", "SCANS": "16149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-7921000000-7f4758d45e2ad526648a"}, "peaks": [[44.996899, 200.0], [59.010399, 400.0], [69.033203, 171.0], [70.798203, 171.0], [71.013603, 400.0], [71.864098, 171.0], [72.804802, 171.0], [73.032799, 400.0], [81.032898, 200.0], [83.018402, 171.0], [87.006599, 171.0], [88.7509, 171.0], [89.019798, 999.0], [95.004501, 200.0], [97.028801, 599.0], [101.0214, 799.0], [101.8834, 171.0], [112.642097, 171.0], [113.022797, 799.0], [115.035301, 200.0], [119.033699, 599.0], [125.022697, 200.0], [130.941406, 171.0], [133.046906, 171.0], [143.031601, 200.0], [150.117599, 171.0], [161.052795, 599.0], [163.703201, 171.0], [167.026703, 171.0], [176.929993, 171.0], [178.501907, 171.0], [179.059998, 599.0], [182.013306, 171.0], [200.936996, 171.0], [221.0681, 200.0], [233.918594, 171.0], [236.995895, 171.0], [258.916901, 171.0], [263.01709, 171.0], [270.980713, 171.0], [278.945801, 171.0], [281.901703, 171.0], [282.966888, 171.0], [304.930603, 200.0], [312.165985, 171.0], [320.874298, 200.0], [322.93689, 200.0], [341.111786, 171.0], [364.834808, 200.0], [400.875397, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(1H-Benzimidazol-2-ylsulfanyl)furan--2-carbaldehyde (delta mass: 138.0748 Da; putative annotation: N/A; putative formula: C3H6N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:2854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337689", "EXTRACTSCAN": "16150", "SCANS": "16150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-075bd23e6e00b8f3a6d3"}, "peaks": [[81.035004, 12.0], [131.050598, 14.0], [137.060898, 136.0], [155.049698, 33.0], [173.059006, 37.0], [175.038101, 91.0], [199.038696, 136.0], [201.018799, 12.0], [217.050095, 28.0], [243.030106, 999.0], [251.107697, 15.0], [253.087296, 53.0], [255.066895, 16.0], [277.087097, 38.0], [279.067413, 12.0], [295.097687, 39.0], [319.097809, 19.0], [337.108612, 42.0], [363.087585, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 496.2625 Da; putative annotation: N/A; putative formula: C23H45O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G2_RG2_01_8388:scan:338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337690", "EXTRACTSCAN": "16151", "SCANS": "16151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-786e12118fefe29427cc"}, "peaks": [[162.035599, 35.0], [170.648804, 121.0], [171.018707, 72.0], [173.046799, 54.0], [191.056793, 999.0], [199.079697, 46.0], [264.835693, 54.0], [337.096191, 153.0], [433.157104, 52.0], [508.862396, 29.0], [511.376892, 30.0], [686.300781, 39.0], [687.31958, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 179.0804 Da; putative annotation: N/A; putative formula: C7H9N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337691", "EXTRACTSCAN": "16152", "SCANS": "16152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-6900000000-4659cece8ba9139b854a"}, "peaks": [[59.012402, 294.0], [71.012398, 761.0], [72.007797, 76.0], [72.0158, 179.0], [72.9916, 13.0], [73.028099, 123.0], [74.023399, 21.0], [74.031502, 22.0], [80.963898, 16.0], [85.028297, 143.0], [86.031601, 66.0], [87.0075, 152.0], [88.010902, 41.0], [89.023102, 601.0], [90.026604, 76.0], [92.656601, 11.0], [92.661598, 20.0], [97.028099, 12.0], [101.023201, 999.0], [101.029999, 22.0], [102.026604, 228.0], [113.0233, 212.0], [114.026901, 82.0], [114.574997, 13.0], [118.049896, 825.0], [118.056602, 12.0], [119.033798, 502.0], [128.034302, 12.0], [131.033997, 408.0], [131.962204, 10.0], [132.037399, 201.0], [143.0345, 25.0], [149.044495, 127.0], [150.048096, 52.0], [200.055695, 17.0], [203.056198, 111.0], [204.059799, 111.0], [207.044205, 42.0], [208.046997, 42.0], [222.070694, 16.0], [245.123093, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 171.0305 Da; putative annotation: N/A; putative formula: C4H6N5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337692", "EXTRACTSCAN": "16153", "SCANS": "16153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0oem-4930000000-efb04b39ac3ef0ac04c6"}, "peaks": [[59.012299, 97.0], [70.6073, 51.0], [71.012398, 345.0], [72.007797, 58.0], [72.342697, 68.0], [72.9916, 629.0], [73.028, 466.0], [74.023399, 101.0], [85.028198, 357.0], [87.007301, 754.0], [88.010803, 66.0], [88.039001, 58.0], [99.007599, 116.0], [99.165802, 54.0], [100.039001, 67.0], [101.023201, 584.0], [103.038803, 111.0], [104.226799, 53.0], [113.023102, 999.0], [118.050003, 606.0], [124.006302, 455.0], [128.034607, 61.0], [129.018097, 481.0], [131.034103, 944.0], [131.081497, 224.0], [138.065796, 66.0], [140.855698, 60.0], [144.014603, 120.0], [144.028503, 118.0], [145.097107, 232.0], [145.203506, 62.0], [157.013306, 548.0], [159.184906, 58.0], [168.027206, 138.0], [175.024399, 491.0], [188.0233, 119.0], [202.119507, 123.0], [207.051498, 435.0], [228.036804, 82.0], [232.131699, 57.0], [244.094101, 215.0], [244.1306, 557.0], [245.064102, 538.0], [259.078705, 241.0], [274.10791, 232.0], [296.123413, 78.0], [300.090393, 209.0], [301.092987, 126.0], [320.061188, 91.0], [364.049591, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 72.0202 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN12b:scan:6524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337693", "EXTRACTSCAN": "16154", "SCANS": "16154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9110000000-29412130fd6de1a1afb9"}, "peaks": [[59.012199, 13.0], [64.955399, 10.0], [66.033096, 13.0], [71.012199, 893.0], [92.193001, 13.0], [99.043602, 999.0], [99.0504, 21.0], [115.002098, 169.0], [116.049202, 16.0], [125.095596, 17.0], [127.057404, 32.0], [135.043793, 10.0], [153.0905, 21.0], [156.582306, 11.0], [171.087296, 15.0], [171.101196, 82.0], [189.573303, 10.0], [197.129395, 14.0], [215.009201, 131.0], [215.0923, 76.0], [215.127899, 25.0], [215.159897, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304975 Harmane (delta mass: 383.1453 Da; putative annotation: N/A; putative formula: C16H17N9O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF-99NEG:scan:3749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337694", "EXTRACTSCAN": "16155", "SCANS": "16155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900010000-436b2cd3a948d21c133e"}, "peaks": [[74.024902, 13.0], [93.035202, 47.0], [119.051102, 46.0], [120.046303, 87.0], [120.054199, 13.0], [121.0494, 38.0], [126.015099, 36.0], [126.976501, 11.0], [127.023102, 19.0], [136.077499, 18.0], [138.0569, 15.0], [140.4505, 11.0], [163.041306, 63.0], [164.036194, 72.0], [164.044495, 32.0], [165.039703, 29.0], [173.076401, 39.0], [174.079803, 13.0], [180.067795, 999.0], [181.071198, 455.0], [267.119293, 33.0], [268.123291, 35.0], [297.664307, 10.0], [301.122711, 21.0], [311.146301, 24.0], [312.147614, 29.0], [338.121002, 28.0], [339.12381, 68.0], [356.169312, 21.0], [382.148407, 17.0], [383.149902, 13.0], [475.178406, 31.0], [476.210907, 19.0], [519.233887, 10.0], [520.234924, 206.0], [564.225525, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ362852 Bromazepam|7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one (delta mass: 45.265 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_10:scan:24179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337695", "EXTRACTSCAN": "16156", "SCANS": "16156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-562f42ed7fa8f5e3e92e"}, "peaks": [[313.246307, 404.0], [313.246307, 748.0], [313.249115, 617.0], [313.2547, 999.0], [313.257507, 681.0], [313.260315, 585.0], [314.003204, 375.0], [314.256592, 64.0], [316.075897, 137.0], [331.249908, 986.0], [332.262695, 566.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 386.1368 Da; putative annotation: N/A; putative formula: C14H30N2O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A12_swab_blank_pencil_Peach1:scan:1321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337696", "EXTRACTSCAN": "16157", "SCANS": "16157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-6941000000-6ced9ab4fd1449ae6959"}, "peaks": [[57.033901, 29.0], [59.013199, 999.0], [71.013, 503.0], [72.9925, 43.0], [73.029198, 22.0], [83.013397, 51.0], [85.028801, 105.0], [89.024101, 377.0], [95.0131, 45.0], [101.0243, 361.0], [113.024498, 198.0], [119.034698, 130.0], [123.0084, 25.0], [137.025101, 22.0], [138.0327, 44.0], [139.003906, 64.0], [151.003693, 105.0], [153.019501, 108.0], [153.055298, 48.0], [158.037994, 27.0], [159.045502, 49.0], [160.052307, 52.0], [161.024597, 49.0], [166.026398, 582.0], [167.035706, 22.0], [173.059906, 43.0], [174.031998, 21.0], [175.039703, 79.0], [175.077194, 50.0], [181.051102, 876.0], [187.039902, 22.0], [189.055405, 24.0], [190.062302, 53.0], [203.035706, 250.0], [204.044296, 21.0], [205.087097, 87.0], [217.050507, 64.0], [218.0578, 391.0], [219.065094, 41.0], [233.082993, 607.0], [338.078613, 27.0], [339.087402, 39.0], [354.110596, 26.0], [355.08551, 108.0], [370.104492, 63.0], [385.128906, 323.0], [397.130005, 74.0], [415.136505, 160.0], [433.153015, 21.0], [595.204712, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP031411 Uridine|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione (delta mass: 37.9751 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_AAM:scan:1071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337697", "EXTRACTSCAN": "16158", "SCANS": "16158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0190000000-98979e32d1e7ef657684"}, "peaks": [[82.031303, 68.0], [110.025703, 316.0], [200.056305, 533.0], [243.063004, 999.0], [281.045807, 126.0], [281.247711, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 626.314 Da; putative annotation: N/A; putative formula: C26H54N6O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B1_183:scan:1558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337698", "EXTRACTSCAN": "16159", "SCANS": "16159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6v-9310100000-95549532ecb39038f5e6"}, "peaks": [[59.0131, 999.0], [60.086201, 262.0], [61.3106, 323.0], [62.195499, 269.0], [63.6436, 280.0], [66.328102, 346.0], [67.339699, 297.0], [68.220497, 312.0], [71.013298, 763.0], [73.719299, 292.0], [80.600304, 320.0], [81.262398, 287.0], [83.239403, 342.0], [89.0242, 410.0], [91.892799, 519.0], [95.268097, 284.0], [101.0243, 396.0], [113.0242, 613.0], [122.580299, 342.0], [131.826706, 330.0], [165.560104, 367.0], [179.055603, 370.0], [248.564194, 423.0], [274.49231, 333.0], [297.089294, 386.0], [330.124786, 393.0], [454.704193, 394.0], [466.407501, 361.0], [668.226929, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 41.9881 Da; putative annotation: N/A; putative formula: C5H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337699", "EXTRACTSCAN": "16160", "SCANS": "16160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6920000000-313cd88d33a6ac2fd8b7"}, "peaks": [[51.8582, 33.0], [55.118, 39.0], [59.013, 401.0], [65.3806, 44.0], [67.253098, 34.0], [69.256203, 45.0], [71.013298, 319.0], [72.044701, 119.0], [73.874496, 39.0], [76.2883, 50.0], [85.028999, 94.0], [89.024002, 97.0], [101.0242, 107.0], [103.105499, 43.0], [114.0196, 112.0], [121.029503, 98.0], [122.219902, 47.0], [148.285202, 46.0], [149.024704, 158.0], [169.545197, 49.0], [192.066406, 111.0], [194.103394, 999.0], [216.084305, 225.0], [229.205795, 58.0], [236.114105, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Acetyl-3-hydroxy-5-methylphenyl .beta.-D-glucopyranoside (delta mass: 4.3915 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S048:scan:8111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337700", "EXTRACTSCAN": "16161", "SCANS": "16161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0309000000-de2ac9d22e18b008ea6c"}, "peaks": [[108.047401, 143.0], [113.025803, 59.0], [123.047096, 163.0], [135.044403, 129.0], [150.057007, 90.0], [151.0616, 91.0], [152.071304, 23.0], [162.059402, 105.0], [165.056198, 549.0], [175.021805, 99.0], [175.033203, 24.0], [193.038193, 103.0], [193.061905, 204.0], [243.122803, 29.0], [273.020508, 286.0], [325.100311, 33.0], [326.096313, 383.0], [326.168488, 33.0], [327.060913, 300.0], [327.107391, 999.0], [328.010712, 100.0], [328.089294, 99.0], [328.110504, 748.0], [329.045288, 100.0], [329.096008, 466.0], [329.119598, 100.0], [329.164093, 167.0], [330.085999, 317.0], [330.115112, 201.0], [330.158997, 50.0], [331.072388, 201.0], [331.083313, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 137.0456 Da; putative annotation: N/A; putative formula: C3H3N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:3546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337701", "EXTRACTSCAN": "16162", "SCANS": "16162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9200000000-983a50205d2f01e277cd"}, "peaks": [[58.005199, 100.0], [58.005402, 168.0], [58.0056, 209.0], [58.005798, 156.0], [58.006001, 88.0], [59.012699, 107.0], [59.013, 317.0], [59.013199, 546.0], [59.013401, 720.0], [59.013599, 569.0], [59.013802, 334.0], [59.014, 112.0], [71.012703, 123.0], [71.013, 399.0], [71.013298, 721.0], [71.013603, 999.0], [71.013802, 842.0], [71.014099, 508.0], [71.014397, 198.0], [72.992104, 71.0], [72.992401, 158.0], [72.992699, 253.0], [72.992996, 272.0], [72.993301, 183.0], [72.993599, 94.0], [85.028603, 68.0], [85.028999, 141.0], [85.029297, 219.0], [85.029701, 216.0], [85.030098, 139.0], [85.030502, 67.0], [89.023697, 86.0], [89.024101, 149.0], [89.024498, 192.0], [89.024902, 149.0], [89.025299, 87.0], [95.014, 64.0], [101.023399, 65.0], [101.023903, 121.0], [101.0243, 169.0], [101.024803, 143.0], [101.025299, 86.0], [126.903603, 200.0], [126.904297, 370.0], [126.904999, 519.0], [126.905602, 442.0], [126.906303, 270.0], [126.906998, 112.0], [224.802505, 76.0], [224.804092, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester (delta mass: 148.1182 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB18:scan:3441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337702", "EXTRACTSCAN": "16163", "SCANS": "16163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0015970000-3b35aba19fa6f5d37c3c"}, "peaks": [[225.086502, 223.0], [353.189087, 699.0], [457.2341, 318.0], [483.287903, 899.0], [501.30719, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 236.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S023:scan:16497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337703", "EXTRACTSCAN": "16164", "SCANS": "16164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-0906700000-f3b883fd46560ff86af7"}, "peaks": [[101.023903, 150.0], [103.003403, 137.0], [104.006897, 14.0], [113.023903, 336.0], [114.026802, 34.0], [115.003098, 25.0], [119.035301, 16.0], [131.034698, 145.0], [132.040802, 30.0], [133.015396, 68.0], [149.0448, 29.0], [157.014099, 67.0], [163.024994, 42.0], [164.027603, 11.0], [175.024094, 111.0], [176.028305, 20.0], [182.097794, 14.0], [192.436203, 36.0], [193.035004, 730.0], [193.766006, 11.0], [193.828903, 24.0], [194.0392, 189.0], [195.038803, 69.0], [196.040604, 14.0], [208.077194, 42.0], [209.079605, 18.0], [345.1297, 29.0], [347.148102, 13.0], [384.912292, 18.0], [385.913086, 23.0], [386.122498, 793.0], [387.127197, 523.0], [388.088593, 13.0], [388.127106, 127.0], [389.134796, 26.0], [423.108887, 16.0], [425.093414, 73.0], [425.164093, 25.0], [427.111694, 121.0], [427.198914, 101.0], [427.781494, 222.0], [428.12439, 41.0], [428.167114, 20.0], [428.196014, 38.0], [428.779114, 68.0], [428.925415, 10.0], [429.128113, 999.0], [429.66449, 54.0], [429.957794, 18.0], [429.989197, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dopamine CollisionEnergy:102040 (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S57_neg_2:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337704", "EXTRACTSCAN": "16165", "SCANS": "16165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-30f1328450384a921728"}, "peaks": [[58.0289, 82.0], [80.049202, 28.0], [81.0336, 79.0], [82.028503, 24.0], [90.709396, 13.0], [101.9235, 18.0], [108.044403, 22.0], [110.052597, 15.0], [110.060303, 196.0], [122.059601, 14.0], [124.031799, 11.0], [124.039803, 115.0], [137.047607, 80.0], [144.943604, 11.0], [150.055298, 20.0], [152.071198, 999.0], [152.085602, 16.0], [166.050598, 210.0], [184.462997, 10.0], [190.050598, 28.0], [190.086304, 11.0], [190.106003, 14.0], [190.123199, 37.0], [216.065399, 19.0], [221.238907, 17.0], [234.040405, 17.0], [234.0504, 14.0], [234.075195, 90.0], [234.113907, 180.0], [234.156601, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 172.037 Da; putative annotation: N/A; putative formula: C7H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E43_NEG:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337705", "EXTRACTSCAN": "16166", "SCANS": "16166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mr-9700000000-8ae9659e9b85f82b57da"}, "peaks": [[58.834702, 217.0], [59.0126, 317.0], [68.996803, 466.0], [70.855301, 440.0], [71.012497, 624.0], [72.991898, 329.0], [73.027901, 328.0], [83.012802, 313.0], [85.028297, 764.0], [87.007698, 458.0], [88.493301, 263.0], [95.012398, 261.0], [98.392998, 237.0], [99.8657, 231.0], [101.023804, 232.0], [102.493401, 215.0], [111.007202, 380.0], [113.022903, 999.0], [123.989899, 205.0], [129.018005, 536.0], [131.033295, 386.0], [139.002502, 303.0], [139.600006, 251.0], [158.275803, 233.0], [158.291107, 257.0], [175.023895, 374.0], [273.26709, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 338.0915 Da; putative annotation: N/A; putative formula: C19H10N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T5.40.HWS2_neg:scan:2763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337706", "EXTRACTSCAN": "16167", "SCANS": "16167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0709000000-cefb51f63eee8ce3a1e0"}, "peaks": [[119.049698, 97.0], [155.033493, 16.0], [163.039993, 651.0], [164.042999, 56.0], [173.0457, 29.0], [191.056107, 142.0], [192.059204, 13.0], [337.09259, 999.0], [338.095795, 157.0], [339.097809, 36.0], [515.189026, 12.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 768.5852 Da; putative annotation: N/A; putative formula: C55H76O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.636000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_43:scan:25681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337707", "EXTRACTSCAN": "16168", "SCANS": "16168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0500000093-f46c62a6f028717dd5a7"}, "peaks": [[151.038193, 999.0], [878.65979, 394.0], [891.639893, 930.0], [892.641174, 420.0], [921.629395, 614.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 129.9641 Da; putative annotation: N/A; putative formula: C4H3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_13:scan:1570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337708", "EXTRACTSCAN": "16169", "SCANS": "16169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0012291000-80b7fca2022901ded0a9"}, "peaks": [[161.045502, 377.0], [281.089996, 853.0], [341.107391, 160.0], [341.107391, 507.0], [341.113312, 470.0], [344.165985, 41.0], [384.418701, 97.0], [384.440491, 104.0], [425.129395, 283.0], [425.132599, 317.0], [425.132599, 406.0], [467.077698, 346.0], [467.112, 201.0], [503.156891, 373.0], [503.156891, 473.0], [544.975403, 45.0], [545.164612, 634.0], [545.168274, 328.0], [545.168274, 485.0], [545.17572, 839.0], [545.17572, 999.0], [546.163025, 425.0], [546.166687, 257.0], [546.174072, 41.0], [546.181519, 346.0], [547.046997, 328.0], [551.45929, 37.0], [587.18042, 510.0], [628.909485, 41.0], [629.124695, 402.0], [629.136597, 436.0], [665.206116, 406.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 62.0 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337709", "EXTRACTSCAN": "16170", "SCANS": "16170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-6930000000-7281f24898dfeb647b33"}, "peaks": [[59.012699, 616.0], [71.012703, 622.0], [71.481796, 149.0], [72.991997, 292.0], [75.887199, 158.0], [76.663803, 144.0], [83.75, 160.0], [85.028397, 207.0], [87.007698, 999.0], [89.023102, 463.0], [89.973297, 158.0], [95.8965, 163.0], [99.0075, 500.0], [101.023399, 844.0], [103.002701, 436.0], [113.0233, 616.0], [115.002502, 243.0], [115.056503, 156.0], [115.399803, 166.0], [117.018204, 393.0], [119.033798, 193.0], [121.4823, 143.0], [129.018204, 491.0], [131.033493, 155.0], [133.013596, 154.0], [141.018204, 318.0], [148.990097, 170.0], [149.008301, 292.0], [153.618393, 151.0], [159.028702, 457.0], [163.023804, 190.0], [173.087097, 167.0], [175.024704, 199.0], [177.0392, 313.0], [178.907303, 184.0], [216.634903, 447.0], [221.0298, 820.0], [239.0401, 614.0], [239.077103, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:2667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337710", "EXTRACTSCAN": "16171", "SCANS": "16171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1910010000-2344a0251ddf1062d8ec"}, "peaks": [[81.034599, 29.0], [83.050201, 177.0], [93.034599, 102.0], [107.0504, 13.0], [109.029602, 78.0], [111.045197, 184.0], [121.029602, 999.0], [121.033501, 16.0], [123.045197, 242.0], [127.040199, 13.0], [137.024506, 98.0], [147.045197, 20.0], [147.918396, 14.0], [147.936996, 11.0], [155.035095, 128.0], [173.097305, 57.0], [189.092102, 66.0], [199.076706, 16.0], [202.050201, 17.0], [202.078796, 204.0], [202.096695, 14.0], [202.100998, 22.0], [215.071304, 18.0], [217.086899, 21.0], [243.066299, 15.0], [261.076996, 41.0], [373.129211, 25.0], [405.118988, 107.0], [423.130402, 10.0], [495.164612, 13.0], [511.160889, 63.0], [527.155884, 237.0], [633.197327, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 18.0086 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:7547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337711", "EXTRACTSCAN": "16172", "SCANS": "16172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-0329800000-e4d108459f25e98e0260"}, "peaks": [[119.052101, 194.0], [119.063202, 34.0], [121.0308, 238.0], [145.029297, 19.0], [145.036407, 56.0], [161.022507, 59.0], [181.546204, 42.0], [238.095306, 95.0], [290.185394, 473.0], [316.1539, 41.0], [316.168396, 999.0], [316.189209, 41.0], [332.199402, 478.0], [332.218414, 141.0], [333.2146, 85.0], [412.097412, 31.0], [436.220703, 725.0], [436.239685, 337.0], [437.235504, 161.0], [454.141602, 99.0], [454.213806, 165.0], [454.245911, 49.0], [454.258911, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 368.2713 Da; putative annotation: N/A; putative formula: C25H36O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337712", "EXTRACTSCAN": "16173", "SCANS": "16173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-7901000000-1c2cbe07f46b8b2aaa59"}, "peaks": [[55.017502, 69.0], [59.012501, 696.0], [71.008499, 83.0], [71.012299, 908.0], [71.048798, 591.0], [72.991699, 307.0], [73.027901, 184.0], [83.012299, 194.0], [85.028099, 584.0], [87.007301, 111.0], [89.022903, 670.0], [91.798698, 93.0], [95.012497, 64.0], [97.028099, 63.0], [99.007301, 335.0], [101.022903, 886.0], [109.028, 167.0], [113.023102, 711.0], [119.033401, 267.0], [123.044098, 77.0], [133.028397, 114.0], [135.0439, 999.0], [137.023605, 63.0], [143.033707, 97.0], [145.028305, 135.0], [149.095901, 764.0], [161.023407, 610.0], [161.044495, 390.0], [175.038406, 98.0], [179.034103, 301.0], [195.064407, 67.0], [197.044693, 162.0], [201.055695, 74.0], [219.065903, 59.0], [267.065613, 94.0], [282.089386, 86.0], [293.045593, 63.0], [295.061493, 72.0], [297.112701, 80.0], [311.057404, 69.0], [322.034698, 69.0], [323.096588, 116.0], [335.239685, 81.0], [337.253113, 86.0], [339.049805, 127.0], [353.247589, 171.0], [365.246002, 75.0], [385.275787, 365.0], [405.266907, 251.0], [519.332825, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-HYDROXYPHENYLACETATE (delta mass: 208.1098 Da; putative annotation: N/A; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:MOE_Oct2019_neg_6572:scan:4742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337713", "EXTRACTSCAN": "16174", "SCANS": "16174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-3359000000-6df61a1a297daaee95fc"}, "peaks": [[57.0341, 80.0], [59.013401, 151.0], [71.013603, 81.0], [73.029198, 68.0], [79.957298, 111.0], [80.964996, 416.0], [83.050201, 78.0], [85.029297, 60.0], [96.960098, 138.0], [97.029602, 61.0], [107.050201, 62.0], [109.029503, 86.0], [109.065697, 74.0], [111.044899, 103.0], [123.081802, 70.0], [135.081604, 82.0], [136.016998, 64.0], [149.060593, 58.0], [151.0401, 407.0], [151.076401, 69.0], [170.004593, 77.0], [173.098099, 66.0], [205.123505, 76.0], [215.108002, 84.0], [227.071594, 67.0], [241.122604, 59.0], [243.102493, 59.0], [253.159195, 95.0], [255.138199, 98.0], [257.118805, 76.0], [269.11911, 63.0], [271.0979, 128.0], [271.132812, 223.0], [271.170288, 317.0], [273.149902, 88.0], [287.093506, 96.0], [287.129486, 89.0], [287.165497, 87.0], [297.113586, 146.0], [297.150299, 316.0], [315.088409, 105.0], [315.124115, 435.0], [315.159912, 547.0], [315.196014, 71.0], [329.139496, 65.0], [344.127411, 102.0], [359.079102, 231.0], [359.115997, 725.0], [359.150696, 999.0], [359.187714, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 99.0681 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS264:Volunteer1_RBC_0h_NEG:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337714", "EXTRACTSCAN": "16175", "SCANS": "16175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0910000000-872e75ccb551050d9770"}, "peaks": [[96.081001, 53.0], [96.081703, 80.0], [96.082397, 84.0], [96.083199, 61.0], [101.023903, 67.0], [101.024696, 89.0], [101.025497, 80.0], [101.026199, 48.0], [109.910797, 44.0], [109.911697, 56.0], [109.912598, 51.0], [116.069099, 142.0], [116.07, 460.0], [116.070999, 826.0], [116.071899, 999.0], [116.072899, 849.0], [116.073799, 490.0], [116.074699, 163.0], [158.076996, 67.0], [158.078506, 300.0], [158.080002, 645.0], [158.081497, 899.0], [158.082993, 876.0], [158.084595, 592.0], [158.086105, 251.0], [158.087601, 41.0], [188.087799, 135.0], [188.089798, 289.0], [188.091705, 402.0], [188.093704, 391.0], [188.095596, 263.0], [188.097595, 111.0], [197.804703, 58.0], [197.806793, 110.0], [197.808899, 133.0], [197.811005, 110.0], [197.813095, 60.0], [200.089203, 40.0], [200.0914, 57.0], [200.093506, 56.0], [218.099396, 48.0], [218.101807, 71.0], [218.104202, 71.0], [218.106705, 45.0], [230.096695, 91.0], [230.099304, 185.0], [230.102005, 248.0], [230.104599, 231.0], [230.107193, 146.0], [230.109894, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 97.9976 Da; putative annotation: N/A; putative formula: H-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D8_678:scan:179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337715", "EXTRACTSCAN": "16176", "SCANS": "16176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5209000000-8c2e0032e5f514380b01"}, "peaks": [[57.033699, 24.0], [57.069302, 16.0], [59.0131, 222.0], [71.013199, 141.0], [72.9925, 37.0], [73.029099, 26.0], [75.008102, 397.0], [80.561203, 18.0], [85.0289, 57.0], [87.008202, 37.0], [89.024002, 91.0], [97.029198, 19.0], [99.007896, 27.0], [101.0242, 78.0], [113.024498, 30.0], [119.035202, 28.0], [129.019302, 85.0], [131.035004, 27.0], [141.0177, 27.0], [155.319397, 17.0], [157.011902, 42.0], [159.030106, 32.0], [177.040497, 30.0], [195.050995, 86.0], [196.298996, 19.0], [217.032593, 146.0], [289.695099, 17.0], [313.545288, 18.0], [357.103699, 845.0], [357.150085, 21.0], [365.112915, 19.0], [379.08551, 999.0], [379.13501, 28.0], [455.101593, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybenzaldehyde (delta mass: 43.9999 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:1729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337716", "EXTRACTSCAN": "16177", "SCANS": "16177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-5900000000-e52a8f6b44b8c0818066"}, "peaks": [[53.483101, 14.0], [65.038101, 40.0], [67.017601, 16.0], [67.558701, 15.0], [69.304199, 81.0], [83.315498, 13.0], [93.033203, 779.0], [94.028503, 94.0], [95.209999, 15.0], [96.7771, 26.0], [96.782402, 24.0], [103.519897, 15.0], [108.020401, 35.0], [108.935799, 18.0], [109.027901, 40.0], [111.007301, 16.0], [119.048798, 20.0], [121.028099, 244.0], [121.039101, 999.0], [121.063904, 19.0], [122.023003, 38.0], [129.961807, 14.0], [136.014893, 25.0], [136.039093, 73.0], [136.931198, 17.0], [137.023102, 143.0], [137.059097, 26.0], [165.0177, 109.0], [165.029602, 64.0], [165.054398, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 276.0754 Da; putative annotation: N/A; putative formula: C14H16N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098382_n:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337717", "EXTRACTSCAN": "16178", "SCANS": "16178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9616140000-0e6838d327920f0973c2"}, "peaks": [[51.904202, 159.0], [53.751598, 138.0], [59.012199, 602.0], [63.146, 165.0], [70.398102, 164.0], [71.012199, 524.0], [72.6465, 146.0], [73.027702, 161.0], [89.022697, 655.0], [98.859398, 183.0], [101.022697, 563.0], [119.033401, 299.0], [145.060898, 187.0], [157.086197, 325.0], [192.147507, 194.0], [195.065994, 374.0], [247.949402, 169.0], [255.134903, 256.0], [301.109985, 292.0], [343.118713, 214.0], [374.13739, 412.0], [389.160706, 991.0], [396.776886, 210.0], [411.144501, 431.0], [551.21167, 999.0], [573.192688, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 416.0744 Da; putative annotation: Polystachoside; putative formula: C20H16O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337718", "EXTRACTSCAN": "16179", "SCANS": "16179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2819010000-c40456d1f640e7af8322"}, "peaks": [[63.022598, 71.0], [65.0019, 131.0], [70.100998, 19.0], [83.012398, 56.0], [93.033302, 34.0], [95.012299, 21.0], [107.012398, 108.0], [109.028, 40.0], [119.0121, 10.0], [121.028, 89.0], [123.007202, 41.0], [125.022903, 32.0], [139.039001, 13.0], [149.022995, 11.0], [151.002197, 278.0], [163.002304, 24.0], [165.017502, 11.0], [166.997498, 15.0], [169.013107, 57.0], [178.997299, 115.0], [182.020798, 33.0], [197.044403, 45.0], [211.039505, 10.0], [227.034393, 15.0], [229.049698, 10.0], [243.065399, 17.0], [243.121704, 12.0], [245.045502, 21.0], [255.029099, 25.0], [271.024506, 31.0], [273.040497, 19.0], [283.047089, 13.0], [300.027008, 29.0], [301.035004, 999.0], [433.077789, 20.0], [585.089294, 104.0], [585.253723, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 486.1597 Da; putative annotation: Maltotriose - 40.0 eV; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_Pooled_T10_NEG:scan:4966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337719", "EXTRACTSCAN": "16180", "SCANS": "16180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9700000000-f3414bd5de984752dfdb"}, "peaks": [[59.012501, 127.0], [59.012901, 212.0], [59.013401, 254.0], [59.013802, 184.0], [71.011703, 138.0], [71.012299, 430.0], [71.012901, 752.0], [71.013397, 999.0], [71.014, 797.0], [71.014603, 470.0], [71.015099, 164.0], [73.028702, 158.0], [73.029297, 184.0], [73.0299, 130.0], [83.013397, 164.0], [83.014099, 156.0], [85.028397, 134.0], [85.029198, 198.0], [85.0299, 181.0], [89.023102, 183.0], [89.023903, 292.0], [89.024696, 307.0], [89.025497, 204.0], [97.028503, 191.0], [97.029404, 246.0], [97.030296, 189.0], [101.021698, 149.0], [101.022697, 357.0], [101.023697, 583.0], [101.024597, 654.0], [101.025597, 453.0], [101.026497, 241.0], [113.022797, 155.0], [113.024002, 235.0], [113.025101, 222.0], [113.026299, 139.0], [143.035599, 114.0], [161.041794, 299.0], [161.043701, 509.0], [161.0457, 642.0], [161.047607, 486.0], [161.049606, 280.0], [179.051697, 139.0], [179.054001, 238.0], [179.056305, 302.0], [179.058594, 230.0], [179.060806, 133.0], [221.063705, 129.0], [221.066803, 168.0], [221.069901, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 648.2131 Da; putative annotation: STACHYOSE; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096937_n:scan:138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337720", "EXTRACTSCAN": "16181", "SCANS": "16181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9601000000-647b90a635a138ca6ecd"}, "peaks": [[50.408901, 92.0], [50.469898, 105.0], [53.2108, 125.0], [53.972, 110.0], [56.0742, 107.0], [58.3274, 103.0], [59.012402, 271.0], [71.012299, 282.0], [85.028, 121.0], [87.007301, 165.0], [89.023003, 547.0], [96.9589, 999.0], [98.754997, 124.0], [101.022797, 261.0], [104.436401, 113.0], [104.752403, 137.0], [111.405403, 157.0], [113.023399, 431.0], [132.0793, 139.0], [143.034103, 231.0], [161.044601, 218.0], [167.020294, 224.0], [179.055298, 352.0], [186.451508, 153.0], [232.259506, 131.0], [333.565613, 150.0], [383.114594, 238.0], [668.031189, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 486.1575 Da; putative annotation: 3'-Galactosyllactose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337721", "EXTRACTSCAN": "16182", "SCANS": "16182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1912000000-f95aaf836c467c340907"}, "peaks": [[83.0131, 50.0], [85.029198, 78.0], [87.008598, 47.0], [89.024101, 294.0], [95.013496, 81.0], [97.029198, 90.0], [101.0243, 488.0], [104.958199, 36.0], [112.636299, 36.0], [113.024399, 999.0], [119.035004, 250.0], [125.024399, 220.0], [126.4254, 42.0], [131.035202, 50.0], [143.035294, 227.0], [159.029999, 49.0], [161.045502, 919.0], [179.056396, 961.0], [221.066696, 394.0], [221.854202, 43.0], [263.078003, 78.0], [323.099091, 233.0], [341.109497, 255.0], [378.661499, 41.0], [383.119598, 447.0], [424.05661, 41.0], [545.171814, 359.0], [569.174988, 49.0], [587.179993, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 328.1159 Da; putative annotation: Aucubin; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F5:scan:898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337722", "EXTRACTSCAN": "16183", "SCANS": "16183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1901000000-82a1b9fc3970b9699594"}, "peaks": [[55.581799, 86.0], [60.9184, 67.0], [61.176998, 86.0], [70.135696, 74.0], [71.013496, 136.0], [75.674698, 72.0], [75.8657, 79.0], [89.023201, 73.0], [100.847504, 86.0], [101.023903, 95.0], [112.693901, 84.0], [131.749893, 70.0], [137.024399, 174.0], [138.031601, 168.0], [139.040405, 123.0], [153.055893, 201.0], [166.998901, 120.0], [168.042801, 368.0], [181.014694, 100.0], [181.051407, 100.0], [182.022202, 315.0], [183.065903, 999.0], [186.966705, 88.0], [197.045593, 717.0], [198.335403, 83.0], [326.063995, 84.0], [341.087708, 415.0], [342.711395, 90.0], [525.16217, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 148.0732 Da; putative annotation: L-Fucitol; putative formula: C6H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337723", "EXTRACTSCAN": "16184", "SCANS": "16184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9405000000-8885d345ad4a86c4f76c"}, "peaks": [[53.634602, 140.0], [59.012501, 999.0], [65.314201, 130.0], [70.526802, 271.0], [71.012398, 512.0], [72.991798, 165.0], [74.172699, 143.0], [89.023399, 357.0], [96.779404, 156.0], [101.022903, 344.0], [113.594704, 160.0], [119.033699, 218.0], [133.013, 223.0], [165.075897, 338.0], [265.400513, 139.0], [321.546692, 156.0], [327.092987, 263.0], [327.129303, 722.0], [327.216888, 492.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 164.0479 Da; putative annotation: HYDROXYPHENYLLACTIC ACID; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337724", "EXTRACTSCAN": "16185", "SCANS": "16185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2911000000-c983136e7d319eb4c228"}, "peaks": [[51.716499, 45.0], [56.130001, 60.0], [59.013599, 154.0], [71.525803, 47.0], [75.008499, 117.0], [78.958504, 59.0], [85.029297, 245.0], [89.024101, 71.0], [91.753799, 52.0], [93.058098, 70.0], [95.013496, 60.0], [99.008797, 103.0], [103.003502, 100.0], [113.024498, 788.0], [117.019501, 60.0], [119.050102, 409.0], [145.061996, 206.0], [163.039902, 999.0], [163.075699, 74.0], [175.024704, 233.0], [193.034897, 452.0], [235.1465, 60.0], [247.690201, 62.0], [247.716003, 56.0], [259.061188, 104.0], [259.098602, 234.0], [339.058014, 410.0], [339.111298, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 486.3566 Da; putative annotation: N/A; putative formula: C28H54O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337725", "EXTRACTSCAN": "16186", "SCANS": "16186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9600004000-4b220bd76ceb97981fd4"}, "peaks": [[59.012402, 178.0], [63.5485, 104.0], [67.565804, 872.0], [71.012497, 283.0], [71.458504, 105.0], [80.759399, 96.0], [89.023102, 465.0], [101.023102, 286.0], [112.9002, 113.0], [112.984398, 112.0], [113.023399, 174.0], [118.553802, 118.0], [119.034203, 133.0], [147.839996, 112.0], [161.044998, 151.0], [179.055298, 228.0], [466.665314, 120.0], [594.524475, 115.0], [619.407715, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 568.3252 Da; putative annotation: N/A; putative formula: C30H48O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337726", "EXTRACTSCAN": "16187", "SCANS": "16187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-7900016000-5aa2a0394d51c40dfa37"}, "peaks": [[51.3783, 11.0], [58.004501, 14.0], [59.012501, 286.0], [65.812599, 15.0], [69.246002, 21.0], [71.008797, 23.0], [71.012497, 377.0], [73.028099, 130.0], [80.264503, 13.0], [83.012299, 18.0], [85.028099, 165.0], [89.022903, 114.0], [95.012299, 15.0], [99.007401, 55.0], [101.016403, 25.0], [101.023102, 467.0], [103.038803, 82.0], [104.070702, 12.0], [105.761398, 11.0], [113.0233, 223.0], [119.0336, 31.0], [125.023399, 14.0], [127.039001, 16.0], [143.0336, 47.0], [159.029007, 72.0], [161.044495, 355.0], [163.060104, 40.0], [179.518204, 11.0], [190.743195, 13.0], [197.235199, 12.0], [221.065308, 39.0], [537.306824, 192.0], [683.365417, 999.0], [729.365784, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 99.0329 Da; putative annotation: N/A; putative formula: C4H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337727", "EXTRACTSCAN": "16188", "SCANS": "16188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9720000000-2e4b9a3b3288cc7baf98"}, "peaks": [[57.0336, 182.0], [58.028801, 78.0], [59.012798, 499.0], [68.994698, 85.0], [71.012802, 699.0], [72.992104, 163.0], [73.028503, 286.0], [74.023598, 76.0], [75.007797, 234.0], [78.917801, 135.0], [80.964203, 314.0], [83.012802, 81.0], [85.028503, 455.0], [87.007797, 999.0], [89.023399, 932.0], [96.959, 194.0], [97.028503, 200.0], [98.023697, 99.0], [99.007698, 155.0], [99.044098, 80.0], [100.039398, 495.0], [101.023399, 424.0], [109.028503, 98.0], [111.007698, 158.0], [112.984596, 323.0], [113.023499, 379.0], [115.002502, 180.0], [116.034302, 305.0], [125.023399, 88.0], [127.039299, 102.0], [128.034195, 155.0], [129.018402, 702.0], [133.013199, 204.0], [134.046402, 760.0], [139.039093, 84.0], [143.034103, 229.0], [144.029205, 84.0], [162.077606, 90.0], [169.050095, 91.0], [184.060898, 85.0], [189.039398, 80.0], [204.087097, 172.0], [218.066696, 130.0], [249.0065, 76.0], [249.061493, 415.0], [249.098907, 277.0], [250.038696, 122.0], [250.059296, 183.0], [250.071793, 79.0], [250.093094, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 574.1766 Da; putative annotation: N/A; putative formula: C36H18N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337728", "EXTRACTSCAN": "16189", "SCANS": "16189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-7920000000-693bd441b9daeebba400"}, "peaks": [[59.012901, 604.0], [63.728802, 243.0], [66.175003, 185.0], [71.012802, 360.0], [71.184303, 222.0], [73.028503, 260.0], [88.875504, 212.0], [89.023499, 428.0], [97.028198, 255.0], [101.023499, 843.0], [113.023499, 389.0], [128.034698, 677.0], [143.033997, 279.0], [161.044693, 999.0], [202.381897, 220.0], [221.067001, 594.0], [396.201508, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 412.2452 Da; putative annotation: N/A; putative formula: C26H38P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:11698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337729", "EXTRACTSCAN": "16190", "SCANS": "16190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-9734010000-15e133578a1d30f765d3"}, "peaks": [[52.2612, 92.0], [54.1031, 97.0], [54.338402, 93.0], [54.3577, 92.0], [55.980499, 93.0], [57.275799, 107.0], [57.318001, 95.0], [58.228802, 98.0], [59.013, 459.0], [64.243103, 120.0], [66.036102, 99.0], [67.566704, 101.0], [71.0131, 403.0], [73.028702, 152.0], [76.896797, 97.0], [79.081001, 107.0], [85.028999, 151.0], [89.023903, 347.0], [91.912804, 142.0], [93.947998, 110.0], [96.708298, 110.0], [101.024002, 318.0], [104.9077, 110.0], [105.317497, 107.0], [106.694702, 123.0], [112.985497, 457.0], [113.024399, 319.0], [126.221901, 119.0], [131.034698, 157.0], [151.723206, 119.0], [161.045502, 202.0], [174.955597, 335.0], [185.1091, 126.0], [187.645996, 124.0], [197.862793, 119.0], [201.113693, 124.0], [253.093002, 597.0], [290.903687, 126.0], [291.196686, 214.0], [294.906311, 121.0], [309.206787, 999.0], [310.211212, 240.0], [311.223389, 184.0], [327.0242, 139.0], [339.110504, 130.0], [441.983002, 116.0], [506.938507, 130.0], [507.02829, 150.0], [545.295471, 265.0], [561.216919, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 263.1371 Da; putative annotation: N/A; putative formula: C11H21NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C5:scan:789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337730", "EXTRACTSCAN": "16191", "SCANS": "16191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8a-7966000000-b4adf2a88fe0d0e42e75"}, "peaks": [[59.013302, 112.0], [62.0345, 53.0], [64.279404, 53.0], [71.013397, 271.0], [73.028999, 208.0], [77.975304, 69.0], [78.493896, 58.0], [85.029099, 170.0], [89.0242, 84.0], [101.0243, 500.0], [112.9067, 65.0], [113.024597, 202.0], [118.882103, 54.0], [159.030106, 70.0], [161.045593, 272.0], [165.055603, 78.0], [194.066696, 78.0], [241.832596, 63.0], [249.134796, 823.0], [249.583206, 72.0], [381.177185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 783.2497 Da; putative annotation: N/A; putative formula: C38H45N3O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337731", "EXTRACTSCAN": "16192", "SCANS": "16192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x9-5910000000-3ae0f697c13c4c33bc36"}, "peaks": [[71.012802, 610.0], [73.028397, 462.0], [85.028397, 521.0], [89.023201, 617.0], [97.028503, 172.0], [101.023201, 493.0], [101.711502, 179.0], [113.0233, 904.0], [127.535599, 175.0], [128.034103, 510.0], [130.648102, 187.0], [131.034103, 999.0], [140.690201, 176.0], [149.044098, 213.0], [191.053894, 202.0], [198.973007, 195.0], [211.684006, 170.0], [218.270706, 196.0], [246.318298, 166.0], [280.422485, 182.0], [536.166809, 202.0], [684.245422, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337732", "EXTRACTSCAN": "16193", "SCANS": "16193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9501000000-60a9dba3590642fddd5a"}, "peaks": [[53.3885, 127.0], [59.012798, 403.0], [71.012901, 999.0], [85.028297, 411.0], [87.007896, 163.0], [89.023499, 989.0], [94.028801, 580.0], [96.181297, 134.0], [113.023598, 830.0], [127.0392, 222.0], [128.034302, 237.0], [128.374603, 145.0], [131.033707, 331.0], [173.044693, 298.0], [173.092606, 249.0], [215.056503, 227.0], [233.065094, 161.0], [314.3797, 142.0], [318.953796, 159.0], [335.108002, 139.0], [336.748413, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 270.1006 Da; putative annotation: N/A; putative formula: C15H14N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:6692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337733", "EXTRACTSCAN": "16194", "SCANS": "16194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zl-9610000000-bec9b803431240d3c4f8"}, "peaks": [[59.012901, 828.0], [59.616199, 584.0], [71.0131, 999.0], [72.603798, 570.0], [89.022903, 771.0], [90.038597, 615.0], [96.069901, 615.0], [101.023201, 651.0], [108.725601, 566.0], [114.054901, 896.0], [130.346893, 712.0], [181.073502, 633.0], [243.278107, 659.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 84.9772 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_Da:scan:1405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337734", "EXTRACTSCAN": "16195", "SCANS": "16195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9671000000-b66840dfb881ae3ae1f6"}, "peaks": [[61.987598, 999.0], [63.9617, 64.0], [64.969498, 46.0], [112.985802, 18.0], [139.994003, 49.0], [141.001602, 245.0], [164.075104, 68.0], [164.927399, 144.0], [170.987305, 14.0], [174.9561, 65.0], [198.059402, 214.0], [198.076004, 12.0], [205.009094, 33.0], [216.990494, 33.0], [225.015305, 38.0], [240.1073, 36.0], [240.990204, 12.0], [244.985306, 48.0], [245.021805, 28.0], [248.998306, 30.0], [262.995392, 12.0], [264.990204, 51.0], [268.982513, 16.0], [269.007202, 11.0], [284.096313, 436.0], [284.128113, 14.0], [284.996613, 17.0], [285.099915, 48.0], [288.990997, 36.0], [308.996094, 11.0], [328.979401, 57.0], [368.981415, 38.0], [369.073486, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Genipin 1-gentiobioside (delta mass: 596.2115 Da; putative annotation: N/A; putative formula: C29H40O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1145.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_RC4_01_8478:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337735", "EXTRACTSCAN": "16196", "SCANS": "16196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0690030000-920a29e00379cfaf18a9"}, "peaks": [[70.2556, 16.0], [85.029404, 20.0], [89.0242, 13.0], [101.0243, 219.0], [102.025299, 21.0], [102.038101, 22.0], [107.048103, 14.0], [111.0466, 11.0], [113.025803, 15.0], [119.0336, 15.0], [122.891197, 17.0], [123.045601, 380.0], [124.0513, 14.0], [135.047501, 12.0], [135.635803, 16.0], [139.0177, 19.0], [140.9953, 31.0], [142.997192, 12.0], [147.043503, 36.0], [157.010101, 17.0], [161.046402, 17.0], [175.045303, 62.0], [179.054993, 48.0], [191.0298, 15.0], [193.049393, 25.0], [203.023102, 17.0], [203.074707, 11.0], [204.983795, 17.0], [205.048004, 40.0], [207.065903, 208.0], [222.112, 12.0], [223.069305, 11.0], [224.079102, 14.0], [224.869705, 17.0], [225.076996, 999.0], [226.080399, 10.0], [272.134308, 21.0], [278.727203, 17.0], [300.088715, 15.0], [323.098602, 20.0], [363.054504, 11.0], [376.086792, 11.0], [517.164001, 28.0], [549.184082, 428.0], [550.171875, 18.0], [595.237915, 19.0], [623.078125, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 120.0629 Da; putative annotation: N/A; putative formula: C2H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run240:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337736", "EXTRACTSCAN": "16197", "SCANS": "16197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0930000000-b3fc4f9b9c0599f61088"}, "peaks": [[59.013699, 30.0], [71.013802, 25.0], [73.029602, 16.0], [83.013901, 11.0], [93.034798, 16.0], [101.0243, 24.0], [111.008904, 12.0], [113.024696, 12.0], [117.034599, 14.0], [119.050301, 999.0], [119.055397, 27.0], [129.019699, 19.0], [145.029495, 35.0], [147.907303, 19.0], [147.916794, 28.0], [147.925995, 20.0], [147.936096, 17.0], [161.045502, 34.0], [162.048904, 14.0], [163.0401, 565.0], [163.048798, 26.0], [173.500198, 14.0], [187.041107, 12.0], [189.056198, 16.0], [202.078796, 319.0], [202.095901, 87.0], [202.1008, 47.0], [277.128815, 35.0], [278.132111, 16.0], [279.134613, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 68.1248 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project12_P1_A_243e12f7-e83a-4efa-ab7d-520c206d67b9_L_004_Neg_19Oct18_Brandi-WCSH7803:scan:3819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337737", "EXTRACTSCAN": "16198", "SCANS": "16198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-6383dedacfb05bd4d125"}, "peaks": [[183.183701, 108.0], [213.345703, 226.0], [214.4104, 328.0], [215.046295, 451.0], [227.303299, 332.0], [229.037094, 999.0], [235.133606, 97.0], [253.149994, 91.0], [279.163696, 467.0], [280.132294, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 92.0682 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337738", "EXTRACTSCAN": "16199", "SCANS": "16199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-9600000000-07c125e15db691458a64"}, "peaks": [[55.018902, 55.0], [57.0345, 29.0], [58.0061, 40.0], [59.013901, 538.0], [69.034798, 27.0], [71.014, 719.0], [72.993301, 39.0], [73.029701, 185.0], [82.029999, 31.0], [83.014, 42.0], [85.029701, 85.0], [87.008698, 15.0], [89.024597, 312.0], [97.029602, 32.0], [101.024597, 367.0], [113.024399, 56.0], [115.040199, 24.0], [119.035202, 71.0], [131.035507, 28.0], [149.045807, 14.0], [161.045197, 11.0], [163.061203, 62.0], [181.066299, 999.0], [181.091507, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 200.1415 Da; putative annotation: N/A; putative formula: C11H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S5p:scan:3738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337739", "EXTRACTSCAN": "16200", "SCANS": "16200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9607000000-b87a7a32379721f6ca67"}, "peaks": [[59.012402, 355.0], [61.986801, 197.0], [68.151299, 84.0], [70.005302, 153.0], [71.012398, 299.0], [72.634003, 71.0], [89.023102, 620.0], [92.289497, 86.0], [109.454903, 82.0], [113.022903, 164.0], [119.033699, 162.0], [135.486496, 86.0], [179.055099, 801.0], [317.176605, 120.0], [343.213715, 107.0], [361.167114, 316.0], [364.154114, 91.0], [379.180511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 810.4422 Da; putative annotation: N/A; putative formula: C36H62N10O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.488000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB44_D_Mycobacterium_sp_URHB0044______Run209:scan:2697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337740", "EXTRACTSCAN": "16201", "SCANS": "16201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6911110100-8e7042836e568ff70ffe"}, "peaks": [[71.012703, 578.0], [73.983299, 418.0], [78.958801, 482.0], [89.023003, 999.0], [101.023598, 735.0], [106.728897, 525.0], [109.616997, 497.0], [113.023399, 678.0], [131.033401, 814.0], [261.604889, 550.0], [338.217194, 517.0], [477.396912, 506.0], [515.578674, 595.0], [739.183716, 580.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 332.1834 Da; putative annotation: N/A; putative formula: C16H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:8403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337741", "EXTRACTSCAN": "16202", "SCANS": "16202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9810000000-ae283a87fb8918c29f24"}, "peaks": [[50.9063, 90.0], [53.799301, 89.0], [59.013, 534.0], [60.585201, 108.0], [71.013199, 397.0], [77.254097, 99.0], [77.316704, 117.0], [83.572998, 110.0], [89.023903, 999.0], [90.8237, 117.0], [91.9133, 144.0], [92.717598, 95.0], [100.106598, 96.0], [101.024101, 333.0], [105.222099, 122.0], [113.024399, 239.0], [125.024498, 206.0], [131.034698, 239.0], [134.993607, 143.0], [149.045395, 480.0], [151.653503, 127.0], [169.014206, 274.0], [179.055801, 264.0], [191.056, 246.0], [199.882507, 126.0], [202.563004, 106.0], [238.306702, 121.0], [243.177597, 110.0], [287.14389, 124.0], [445.230408, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU087451 3-Ethoxy-4-hydroxybenzaldehyde|Ethyl vanillin (delta mass: 282.0383 Da; putative annotation: N/A; putative formula: C13H14O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:1983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337742", "EXTRACTSCAN": "16203", "SCANS": "16203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001v-6890400000-f0481fdf2e19a710e02a"}, "peaks": [[55.0182, 12.0], [59.013199, 409.0], [63.0233, 11.0], [65.002701, 12.0], [68.997398, 13.0], [71.013397, 146.0], [72.992599, 11.0], [73.028999, 29.0], [83.013397, 39.0], [85.029099, 71.0], [87.008202, 11.0], [89.023903, 12.0], [93.034401, 738.0], [95.013802, 29.0], [99.008598, 15.0], [101.0243, 120.0], [107.013603, 23.0], [107.050301, 13.0], [108.0215, 19.0], [109.029602, 13.0], [113.024597, 43.0], [119.049698, 14.0], [121.029297, 25.0], [121.065903, 157.0], [133.029495, 50.0], [135.045197, 14.0], [136.016602, 34.0], [137.024399, 692.0], [147.045502, 22.0], [149.024399, 36.0], [151.003494, 70.0], [163.0401, 12.0], [165.055695, 505.0], [175.039993, 24.0], [199.040298, 22.0], [201.019196, 17.0], [217.0504, 14.0], [227.0354, 33.0], [241.051605, 12.0], [255.0298, 28.0], [256.037689, 56.0], [281.066589, 739.0], [283.024506, 16.0], [284.000488, 14.0], [284.032593, 568.0], [285.040497, 589.0], [315.012299, 12.0], [329.1362, 12.0], [429.118896, 62.0], [447.138885, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 104.0632 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337743", "EXTRACTSCAN": "16204", "SCANS": "16204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9600100000-57c45846104749ece3e0"}, "peaks": [[57.033501, 250.0], [59.012798, 764.0], [69.033798, 216.0], [71.012604, 694.0], [72.992203, 835.0], [73.028603, 709.0], [75.007698, 732.0], [83.0131, 188.0], [83.049202, 177.0], [85.028503, 557.0], [87.007599, 497.0], [87.044098, 210.0], [89.023499, 301.0], [93.033897, 208.0], [95.049301, 241.0], [97.028702, 383.0], [99.007797, 349.0], [99.044403, 477.0], [101.023804, 218.0], [109.028503, 206.0], [109.064903, 244.0], [111.008003, 180.0], [111.044403, 250.0], [113.023697, 285.0], [115.038902, 279.0], [121.065498, 222.0], [123.044502, 300.0], [125.023697, 171.0], [125.060097, 246.0], [127.039398, 238.0], [129.0186, 186.0], [131.034607, 166.0], [135.044998, 259.0], [137.059998, 292.0], [139.0392, 203.0], [141.055099, 186.0], [147.081299, 160.0], [151.039398, 169.0], [151.076004, 231.0], [153.055298, 246.0], [155.034302, 216.0], [161.097397, 199.0], [177.054092, 162.0], [179.070801, 272.0], [191.071396, 182.0], [209.083298, 170.0], [225.780396, 250.0], [413.137299, 212.0], [427.158295, 175.0], [445.166504, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methoxyphenylacetic acid (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337744", "EXTRACTSCAN": "16205", "SCANS": "16205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-1910000000-f1f5e825094c795d1618"}, "peaks": [[73.8983, 28.0], [79.053703, 53.0], [81.032898, 262.0], [82.028297, 38.0], [84.0439, 34.0], [92.994102, 29.0], [93.032898, 195.0], [95.0121, 33.0], [99.007103, 51.0], [105.032799, 31.0], [106.040604, 48.0], [107.035698, 27.0], [109.028, 104.0], [119.0485, 119.0], [121.027802, 83.0], [121.064102, 248.0], [123.043602, 730.0], [123.065903, 43.0], [123.080399, 42.0], [125.000603, 46.0], [125.023598, 30.0], [126.018204, 42.0], [133.063904, 168.0], [137.023193, 66.0], [137.059402, 53.0], [137.096298, 39.0], [141.090805, 35.0], [145.007202, 55.0], [147.043793, 45.0], [149.022797, 33.0], [150.031097, 53.0], [152.029694, 48.0], [165.0177, 33.0], [165.054398, 999.0], [165.090897, 207.0], [165.1026, 131.0], [166.050201, 124.0], [167.033096, 28.0], [167.053207, 392.0], [167.082596, 35.0], [171.676407, 27.0], [173.059494, 64.0], [191.0336, 39.0], [191.071106, 29.0], [194.020996, 202.0], [194.057602, 95.0], [209.045807, 511.0], [209.064194, 98.0], [209.078995, 217.0], [209.1306, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 246.1625 Da; putative annotation: N/A; putative formula: C16H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_35NEG:scan:5613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337745", "EXTRACTSCAN": "16206", "SCANS": "16206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5701900000-69e3ef8b074651774e9a"}, "peaks": [[50.897202, 40.0], [52.73, 44.0], [53.855598, 43.0], [59.176601, 40.0], [71.014099, 97.0], [72.993599, 251.0], [85.011902, 51.0], [85.029999, 255.0], [89.024803, 59.0], [95.014198, 79.0], [96.960701, 55.0], [96.9702, 69.0], [101.024902, 95.0], [103.003899, 49.0], [103.5765, 48.0], [105.986504, 50.0], [113.025299, 532.0], [126.636597, 57.0], [131.035706, 100.0], [159.103806, 50.0], [166.270004, 52.0], [171.103699, 88.0], [193.036804, 415.0], [297.246704, 77.0], [325.185913, 61.0], [371.192688, 204.0], [395.356293, 91.0], [421.338013, 97.0], [439.199707, 457.0], [439.235687, 112.0], [439.27179, 67.0], [439.346802, 999.0], [439.381195, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dimethoxyphenol (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F1:scan:111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337746", "EXTRACTSCAN": "16207", "SCANS": "16207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-6900000000-28f5dd89b415d790f0b1"}, "peaks": [[50.951801, 23.0], [55.7547, 24.0], [57.033798, 31.0], [59.010601, 38.0], [59.013199, 341.0], [71.013199, 63.0], [75.008202, 351.0], [76.960503, 117.0], [78.954002, 45.0], [78.958603, 695.0], [85.029198, 34.0], [87.008499, 59.0], [89.0242, 85.0], [94.230003, 26.0], [96.959396, 102.0], [96.969398, 903.0], [97.029099, 30.0], [99.008797, 97.0], [101.024101, 37.0], [108.022003, 83.0], [109.029602, 55.0], [109.066002, 28.0], [123.045197, 412.0], [124.016197, 32.0], [129.019608, 269.0], [135.012405, 32.0], [136.016403, 69.0], [136.985794, 28.0], [137.024506, 119.0], [145.530502, 29.0], [150.032501, 42.0], [151.0401, 152.0], [151.076797, 44.0], [153.019302, 38.0], [153.055893, 59.0], [159.030594, 38.0], [165.019302, 999.0], [165.056503, 39.0], [177.020004, 75.0], [177.040802, 42.0], [180.006805, 118.0], [180.042801, 588.0], [195.030106, 315.0], [195.050705, 382.0], [195.066101, 333.0], [195.113907, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 90.033 Da; putative annotation: N/A; putative formula: C4H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337747", "EXTRACTSCAN": "16208", "SCANS": "16208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410010000-48f39d4a11e4bbde648c"}, "peaks": [[51.345501, 21.0], [56.939999, 19.0], [59.013802, 129.0], [60.2598, 17.0], [67.519897, 21.0], [68.471703, 17.0], [71.013901, 95.0], [71.050003, 19.0], [72.569603, 19.0], [79.4431, 30.0], [79.445602, 25.0], [80.794403, 21.0], [87.008797, 66.0], [88.003998, 24.0], [89.024597, 999.0], [89.068497, 20.0], [91.230698, 24.0], [96.548203, 20.0], [100.4636, 18.0], [101.024597, 134.0], [113.024597, 51.0], [119.035103, 41.0], [119.367104, 19.0], [131.035095, 24.0], [143.035202, 36.0], [161.0457, 39.0], [176.079605, 24.0], [179.056503, 344.0], [202.990601, 19.0], [210.182999, 20.0], [219.532104, 54.0], [221.0672, 133.0], [443.319092, 21.0], [503.162415, 195.0], [561.21698, 23.0], [573.659729, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ellagic acid (delta mass: 664.0936 Da; putative annotation: N/A; putative formula: C30H24N4O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:6929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337748", "EXTRACTSCAN": "16209", "SCANS": "16209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v01-0194000000-4b2c5d9d6234f10e5afa"}, "peaks": [[59.903, 57.0], [84.463799, 62.0], [91.913902, 118.0], [107.333298, 62.0], [108.920898, 81.0], [114.751297, 60.0], [125.024597, 80.0], [152.646103, 61.0], [161.225296, 62.0], [169.014206, 256.0], [189.451096, 58.0], [203.034393, 90.0], [215.692902, 68.0], [219.030502, 97.0], [229.013901, 138.0], [231.029495, 185.0], [232.125702, 75.0], [245.008606, 103.0], [249.040298, 482.0], [250.043198, 93.0], [257.009705, 108.0], [259.996704, 89.0], [261.003815, 113.0], [269.009094, 240.0], [273.003906, 119.0], [274.011292, 124.0], [275.019501, 740.0], [276.02301, 103.0], [285.003998, 169.0], [285.503815, 70.0], [297.004395, 182.0], [298.557312, 67.0], [299.991089, 88.0], [300.998505, 999.0], [302.002991, 102.0], [315.015106, 176.0], [324.440186, 79.0], [340.993713, 160.0], [345.9776, 83.0], [365.516693, 65.0], [365.788086, 65.0], [374.220886, 67.0], [385.137512, 71.0], [440.935699, 64.0], [540.789795, 69.0], [547.372681, 69.0], [645.407288, 73.0], [648.383179, 78.0], [707.270325, 71.0], [778.392273, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 94.0185 Da; putative annotation: N/A; putative formula: C4H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337749", "EXTRACTSCAN": "16210", "SCANS": "16210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1900000000-923034732694933ad6a3"}, "peaks": [[53.184601, 23.0], [57.0331, 72.0], [59.012501, 29.0], [68.556602, 22.0], [69.793602, 24.0], [71.012497, 30.0], [85.028099, 138.0], [87.007599, 31.0], [89.023102, 125.0], [90.932098, 156.0], [96.958504, 22.0], [99.9245, 65.0], [100.924301, 30.0], [101.023201, 82.0], [102.947403, 78.0], [103.038696, 86.0], [107.818001, 26.0], [111.007202, 28.0], [115.222397, 23.0], [115.919601, 47.0], [116.927498, 192.0], [118.925797, 23.0], [121.914902, 42.0], [129.018204, 649.0], [133.049698, 30.0], [138.436203, 22.0], [146.899704, 19.0], [146.9375, 61.0], [146.958603, 149.0], [146.981796, 47.0], [147.0289, 999.0], [147.232803, 22.0], [156.894196, 28.0], [158.892303, 70.0], [166.920502, 21.0], [169.011002, 329.0], [175.902802, 21.0], [181.048401, 21.0], [190.861206, 37.0], [190.9319, 30.0], [190.948105, 140.0], [212.8181, 26.0], [214.919098, 32.0], [222.947296, 34.0], [229.592102, 21.0], [230.914505, 39.0], [258.817688, 30.0], [258.955109, 26.0], [259.041687, 58.0], [259.083008, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thelephoric acid (delta mass: 98.0763 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_0_2-neg:scan:7466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337750", "EXTRACTSCAN": "16211", "SCANS": "16211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019300000-1f18d3b469e6201d2053"}, "peaks": [[162.946594, 15.0], [188.944397, 16.0], [267.028809, 40.0], [271.234894, 10.0], [286.983307, 28.0], [288.919708, 40.0], [293.009308, 32.0], [295.020508, 107.0], [335.019409, 76.0], [351.020599, 999.0], [352.961304, 26.0], [354.986206, 97.0], [356.998688, 53.0], [363.16629, 45.0], [389.007385, 27.0], [404.393311, 26.0], [405.2854, 33.0], [409.035187, 14.0], [426.71701, 17.0], [429.029694, 173.0], [431.044006, 111.0], [433.139709, 48.0], [448.234802, 48.0], [449.190887, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 76.0124 Da; putative annotation: N/A; putative formula: CH4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P68:scan:31062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337751", "EXTRACTSCAN": "16212", "SCANS": "16212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0960000000-307cb7c909ba00fc98d1"}, "peaks": [[117.303902, 79.0], [129.065704, 365.0], [131.494202, 79.0], [133.625504, 79.0], [145.099594, 610.0], [155.082901, 563.0], [160.943207, 79.0], [185.055603, 531.0], [187.069199, 658.0], [195.165802, 79.0], [203.701599, 79.0], [225.735107, 79.0], [241.268204, 79.0], [243.060898, 928.0], [243.060898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384776-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 448.1005 Da; putative annotation: N/A; putative formula: C16H25N4O5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1047.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337752", "EXTRACTSCAN": "16213", "SCANS": "16213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0221090000-2048b663c0a57155e6c6"}, "peaks": [[125.023499, 34.0], [148.742798, 14.0], [148.753403, 22.0], [151.002594, 18.0], [169.013107, 181.0], [173.531998, 13.0], [173.550598, 17.0], [241.033493, 12.0], [255.029694, 21.0], [284.031311, 122.0], [285.039001, 99.0], [313.055389, 132.0], [447.092896, 32.0], [599.103699, 999.0], [600.107178, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 1008.2928 Da; putative annotation: N/A; putative formula: C72H40N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1349.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337753", "EXTRACTSCAN": "16214", "SCANS": "16214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-d9fd5726e18c090a4880"}, "peaks": [[93.576599, 19.0], [95.012901, 93.0], [101.0233, 63.0], [113.023399, 999.0], [113.0308, 13.0], [119.033997, 42.0], [143.034607, 95.0], [161.044907, 639.0], [161.059601, 44.0], [179.055603, 251.0], [208.012894, 19.0], [220.618805, 71.0], [341.109192, 201.0], [450.264404, 23.0], [480.171906, 25.0], [503.162903, 120.0], [665.213989, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoisobutyl phthalate (delta mass: 332.2004 Da; putative annotation: N/A; putative formula: C21H24N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample5_1295_SN_1LNEG:scan:3392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337754", "EXTRACTSCAN": "16215", "SCANS": "16215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4690000000-e95e52b208753f156e81"}, "peaks": [[55.148499, 54.0], [61.184898, 51.0], [66.8181, 54.0], [71.049103, 332.0], [81.246399, 52.0], [95.398399, 55.0], [98.029503, 64.0], [107.048698, 67.0], [121.028603, 181.0], [134.036407, 370.0], [138.851593, 61.0], [149.096405, 109.0], [177.091797, 137.0], [221.081604, 999.0], [221.723801, 192.0], [229.057205, 58.0], [316.934113, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Androsterone glucuronide (delta mass: 76.0167 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_32_T10_NEG:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337755", "EXTRACTSCAN": "16216", "SCANS": "16216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9000010000-919ddd53339a653a8fad"}, "peaks": [[55.018101, 85.0], [55.018501, 94.0], [57.033199, 95.0], [57.033699, 160.0], [57.0341, 197.0], [57.0345, 145.0], [59.0131, 95.0], [59.0135, 104.0], [71.011902, 131.0], [71.012497, 335.0], [71.013, 558.0], [71.013603, 678.0], [71.014198, 497.0], [71.014702, 276.0], [72.9916, 105.0], [72.992104, 186.0], [72.992699, 254.0], [72.993301, 210.0], [72.993896, 124.0], [75.0065, 124.0], [75.007103, 377.0], [75.007698, 698.0], [75.008301, 999.0], [75.009003, 882.0], [75.009598, 535.0], [75.010201, 214.0], [85.0271, 97.0], [85.027802, 292.0], [85.028603, 520.0], [85.029297, 713.0], [85.030098, 593.0], [85.0308, 353.0], [85.031601, 130.0], [87.007698, 127.0], [87.008499, 186.0], [87.009201, 171.0], [87.010002, 105.0], [99.008202, 84.0], [99.009102, 90.0], [113.021896, 107.0], [113.023003, 201.0], [113.0242, 290.0], [113.025299, 259.0], [113.026398, 159.0], [541.234924, 138.0], [541.246887, 299.0], [541.258789, 473.0], [541.270813, 492.0], [541.282715, 324.0], [541.294617, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[(3,6-Dihydroxy-5-methoxy-7-methyl-4-oxochromen-2-yl)amino]propanoic acid (delta mass: 309.0818 Da; putative annotation: N/A; putative formula: C10H19N3O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A5_RA5_01_2967:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337756", "EXTRACTSCAN": "16217", "SCANS": "16217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054o-0913000000-7e0f57c6e9a30f2a9e80"}, "peaks": [[70.0448, 12.0], [113.551697, 11.0], [114.021301, 246.0], [168.037704, 14.0], [177.016205, 13.0], [178.025208, 587.0], [189.019501, 22.0], [191.041107, 27.0], [193.050201, 999.0], [203.033997, 13.0], [205.069107, 18.0], [206.015594, 18.0], [206.058105, 12.0], [246.056107, 16.0], [247.051697, 12.0], [249.069794, 39.0], [262.063904, 55.0], [263.074585, 12.0], [264.078186, 41.0], [279.053314, 23.0], [307.868713, 11.0], [308.077393, 771.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Migrastatin (delta mass: 46.0018 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "534.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_RG10_01_3192:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337757", "EXTRACTSCAN": "16218", "SCANS": "16218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0291400000-6637ce03f6cfe1ae60b8"}, "peaks": [[77.988998, 25.0], [91.692299, 15.0], [95.051003, 40.0], [97.068497, 32.0], [109.6008, 26.0], [123.041801, 19.0], [123.3358, 11.0], [138.052704, 34.0], [144.0746, 64.0], [144.364807, 11.0], [145.089996, 11.0], [147.039093, 25.0], [151.077103, 43.0], [154.085098, 28.0], [177.095306, 37.0], [179.059692, 31.0], [179.145096, 37.0], [196.087906, 19.0], [197.085907, 38.0], [198.059998, 41.0], [199.351395, 35.0], [210.1138, 549.0], [213.119293, 19.0], [232.100296, 28.0], [278.139893, 47.0], [286.104889, 22.0], [290.176514, 999.0], [290.276001, 20.0], [293.235687, 20.0], [302.123993, 27.0], [316.158203, 22.0], [358.164612, 55.0], [390.195496, 208.0], [394.243195, 37.0], [444.271698, 28.0], [444.313507, 16.0], [456.244385, 36.0], [488.268005, 845.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 69.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:6485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337758", "EXTRACTSCAN": "16219", "SCANS": "16219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-6900000000-865da6baabf0380d0893"}, "peaks": [[57.033199, 183.0], [58.0284, 163.0], [59.012402, 999.0], [71.012299, 918.0], [72.991501, 485.0], [73.028, 184.0], [74.0233, 138.0], [75.007202, 651.0], [80.963898, 129.0], [82.028397, 116.0], [83.048798, 175.0], [84.044098, 111.0], [85.027901, 633.0], [87.007103, 331.0], [88.038902, 114.0], [89.022797, 462.0], [96.958603, 433.0], [98.0233, 189.0], [99.007103, 276.0], [99.924202, 122.0], [100.039101, 130.0], [101.022903, 279.0], [103.002098, 998.0], [111.007401, 154.0], [113.023003, 494.0], [115.002197, 556.0], [116.927101, 646.0], [121.028099, 615.0], [125.022797, 191.0], [126.042, 135.0], [127.049896, 374.0], [128.033997, 874.0], [130.085999, 808.0], [145.060898, 111.0], [151.000595, 126.0], [154.061096, 492.0], [154.946503, 173.0], [164.082199, 124.0], [169.0121, 136.0], [175.023895, 842.0], [178.992004, 166.0], [182.026505, 206.0], [193.034607, 324.0], [194.989304, 310.0], [196.021805, 172.0], [216.989395, 121.0], [228.989304, 163.0], [254.906296, 185.0], [254.983398, 238.0], [255.232895, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 9.0446 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_61_Top10_NEG:scan:1561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337759", "EXTRACTSCAN": "16220", "SCANS": "16220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9320000000-68ed0fba8fcc50582118"}, "peaks": [[57.033901, 329.0], [57.034302, 257.0], [59.0126, 387.0], [59.0131, 648.0], [59.0135, 792.0], [59.013901, 579.0], [59.014301, 316.0], [71.012497, 455.0], [71.0131, 770.0], [71.013702, 995.0], [71.014198, 769.0], [71.014801, 440.0], [72.9916, 295.0], [72.992203, 546.0], [72.992699, 766.0], [72.993301, 650.0], [72.993896, 386.0], [75.008301, 347.0], [75.008904, 328.0], [85.028, 391.0], [85.028801, 706.0], [85.029503, 978.0], [85.030197, 820.0], [85.030998, 487.0], [87.007896, 459.0], [87.008698, 666.0], [87.009399, 577.0], [87.010201, 341.0], [87.044701, 278.0], [87.045502, 309.0], [111.0084, 257.0], [111.009499, 248.0], [113.023102, 295.0], [113.0243, 415.0], [113.025398, 348.0], [123.0429, 365.0], [123.044197, 630.0], [123.045502, 810.0], [123.046799, 615.0], [123.048103, 348.0], [193.032593, 448.0], [193.035095, 669.0], [193.037598, 623.0], [193.040207, 385.0], [202.104904, 527.0], [202.107697, 873.0], [202.110397, 999.0], [202.113098, 865.0], [202.115799, 663.0], [202.118607, 427.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 71.9736 Da; putative annotation: N/A; putative formula: C2HOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:2205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337760", "EXTRACTSCAN": "16221", "SCANS": "16221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-1910000000-37f9046ebe5f12c27b89"}, "peaks": [[78.961304, 180.0], [96.960197, 466.0], [108.020103, 281.0], [109.029602, 424.0], [121.0261, 74.0], [122.036697, 373.0], [123.039803, 300.0], [137.062805, 950.0], [160.931198, 343.0], [162.9505, 86.0], [165.055603, 999.0], [191.032898, 280.0], [209.039398, 587.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 508.268 Da; putative annotation: N/A; putative formula: C28H44O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337761", "EXTRACTSCAN": "16222", "SCANS": "16222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4901000000-059b1a137b9b6a0c5fba"}, "peaks": [[52.828899, 86.0], [53.2719, 63.0], [54.009998, 67.0], [59.012798, 320.0], [66.164398, 62.0], [71.012802, 138.0], [73.028503, 211.0], [89.0233, 236.0], [97.028503, 122.0], [100.544899, 70.0], [101.023399, 999.0], [103.038902, 87.0], [113.0233, 148.0], [113.661697, 75.0], [115.039001, 114.0], [119.033997, 119.0], [129.475006, 72.0], [143.033905, 185.0], [161.044601, 316.0], [163.060303, 218.0], [165.109299, 74.0], [179.757706, 68.0], [186.566299, 91.0], [205.070801, 93.0], [247.081696, 190.0], [303.498413, 230.0], [306.928009, 76.0], [345.102295, 71.0], [448.039215, 77.0], [530.827271, 77.0], [623.641785, 75.0], [643.331116, 130.0], [662.701721, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 42.0679 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060151:scan:1329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337762", "EXTRACTSCAN": "16223", "SCANS": "16223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-2900000000-86bdef05a36889d43dd6"}, "peaks": [[55.7705, 59.0], [58.437099, 65.0], [58.440701, 70.0], [58.442402, 72.0], [58.444401, 94.0], [58.449501, 103.0], [58.451698, 80.0], [58.458698, 58.0], [58.460602, 75.0], [58.470501, 58.0], [60.2705, 67.0], [69.967796, 73.0], [70.310997, 65.0], [71.101601, 68.0], [73.393097, 63.0], [74.002899, 61.0], [80.314003, 60.0], [82.377296, 63.0], [107.870903, 65.0], [108.033501, 66.0], [122.951599, 67.0], [131.427994, 66.0], [131.454407, 73.0], [131.462402, 80.0], [131.487503, 213.0], [131.492798, 122.0], [131.499405, 141.0], [131.503204, 151.0], [131.509598, 66.0], [131.510895, 67.0], [131.516296, 184.0], [131.524994, 205.0], [131.529999, 95.0], [131.542099, 76.0], [131.560196, 70.0], [134.856293, 63.0], [143.050201, 191.0], [148.476303, 58.0], [151.044998, 63.0], [157.065796, 266.0], [159.081406, 259.0], [165.126999, 64.0], [167.1073, 341.0], [176.132996, 67.0], [183.081299, 435.0], [185.060699, 999.0], [186.064606, 127.0], [191.587402, 61.0], [216.710602, 63.0], [222.013199, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglucosaminylasparagine (delta mass: 226.015 Da; putative annotation: N/A; putative formula: C9H11N2O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "560.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:5549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337763", "EXTRACTSCAN": "16224", "SCANS": "16224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-4940020000-d7162bbc4a253d9c9d1f"}, "peaks": [[50.106201, 63.0], [54.760101, 51.0], [59.012501, 135.0], [61.842602, 60.0], [71.012398, 97.0], [72.867798, 63.0], [80.963501, 72.0], [89.022903, 81.0], [96.007698, 592.0], [96.958504, 373.0], [99.055, 136.0], [111.054901, 90.0], [112.234398, 76.0], [113.034203, 999.0], [115.9972, 62.0], [127.7323, 68.0], [137.034393, 81.0], [139.099304, 66.0], [148.929596, 65.0], [153.065903, 194.0], [163.060593, 85.0], [179.045105, 502.0], [196.071594, 973.0], [197.056198, 139.0], [205.071198, 113.0], [214.083206, 387.0], [224.249893, 65.0], [225.006699, 768.0], [285.029388, 246.0], [345.048187, 267.0], [348.127197, 94.0], [462.170197, 112.0], [475.403992, 65.0], [480.183685, 161.0], [543.115173, 82.0], [560.140015, 757.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 162.0508 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D1_TF_E_Lip_Neg:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337764", "EXTRACTSCAN": "16225", "SCANS": "16225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2910000000-8c1f3c3c8bd148fc05c3"}, "peaks": [[71.013298, 183.0], [73.029099, 302.0], [78.185402, 118.0], [86.456703, 129.0], [89.023804, 176.0], [97.029099, 301.0], [97.828201, 135.0], [101.023804, 357.0], [106.196899, 132.0], [112.984901, 387.0], [118.299202, 126.0], [119.320503, 130.0], [119.495499, 154.0], [147.293701, 211.0], [147.303802, 203.0], [147.312195, 551.0], [147.322601, 243.0], [147.330902, 184.0], [147.3414, 148.0], [161.0448, 546.0], [173.404007, 999.0], [179.055206, 245.0], [221.065598, 521.0], [226.938705, 134.0], [243.143707, 126.0], [290.421509, 154.0], [356.932312, 148.0], [383.1185, 331.0], [456.610199, 138.0], [481.882294, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 150.0576 Da; putative annotation: N/A; putative formula: C3H10N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:4790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337765", "EXTRACTSCAN": "16226", "SCANS": "16226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-8900000000-9b0801dc75e5ffc4a518"}, "peaks": [[55.017399, 40.0], [57.0331, 99.0], [59.012501, 566.0], [60.0158, 88.0], [61.016602, 140.0], [71.012497, 325.0], [72.015701, 56.0], [72.991501, 78.0], [73.016602, 69.0], [75.007202, 152.0], [79.955803, 103.0], [85.028, 592.0], [86.031303, 147.0], [87.007401, 165.0], [87.032204, 167.0], [89.011497, 81.0], [89.022903, 125.0], [92.352898, 58.0], [95.012299, 193.0], [99.007401, 211.0], [100.011002, 64.0], [101.011398, 57.0], [113.022797, 267.0], [114.026398, 101.0], [115.027702, 128.0], [117.017998, 80.0], [125.723396, 50.0], [134.036301, 999.0], [135.039505, 435.0], [136.041504, 375.0], [149.059799, 426.0], [150.063095, 206.0], [151.064804, 209.0], [154.728104, 50.0], [178.587097, 54.0], [188.084198, 60.0], [203.070496, 97.0], [247.097305, 234.0], [327.054596, 90.0], [327.095215, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 151.9646 Da; putative annotation: N/A; putative formula: CH4N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA1_C18neg:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337766", "EXTRACTSCAN": "16227", "SCANS": "16227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-4900000000-80ed6414d9b0384bca28"}, "peaks": [[57.033199, 38.0], [59.012501, 550.0], [71.012398, 313.0], [72.9916, 108.0], [73.028, 66.0], [74.0056, 44.0], [75.007401, 231.0], [78.957497, 45.0], [83.012497, 53.0], [85.028099, 438.0], [87.007401, 186.0], [89.023003, 173.0], [94.028503, 112.0], [95.012199, 69.0], [96.958801, 192.0], [96.968102, 42.0], [97.028099, 44.0], [99.007401, 127.0], [101.023102, 111.0], [103.002403, 46.0], [108.044098, 52.0], [111.007301, 210.0], [113.023003, 477.0], [115.002296, 426.0], [115.019402, 51.0], [117.017998, 43.0], [124.014099, 150.0], [129.017899, 56.0], [130.049896, 40.0], [131.033707, 215.0], [135.028793, 62.0], [149.044403, 565.0], [155.045395, 64.0], [161.044403, 164.0], [162.018707, 94.0], [163.060501, 50.0], [167.020096, 999.0], [168.024094, 48.0], [174.016006, 44.0], [175.024094, 380.0], [175.041, 130.0], [179.055298, 307.0], [187.041794, 37.0], [191.055298, 905.0], [192.058807, 70.0], [217.052307, 58.0], [241.976501, 51.0], [270.0625, 54.0], [336.098389, 48.0], [337.096313, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 560.293 Da; putative annotation: N/A; putative formula: C31H48N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_RE3_01_8279:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337767", "EXTRACTSCAN": "16228", "SCANS": "16228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0921000060-d88c0a2e34ab69d277e0"}, "peaks": [[71.012604, 23.0], [83.014297, 16.0], [85.031799, 33.0], [89.024002, 35.0], [99.0103, 12.0], [101.024597, 206.0], [109.028999, 12.0], [113.023804, 202.0], [115.039902, 23.0], [119.0336, 71.0], [125.0233, 67.0], [127.040398, 27.0], [131.033493, 15.0], [141.017303, 46.0], [143.034103, 72.0], [144.035294, 20.0], [145.053894, 43.0], [146.052902, 24.0], [149.044601, 31.0], [152.597595, 16.0], [155.021896, 12.0], [159.027802, 70.0], [161.044495, 621.0], [162.055603, 37.0], [179.055099, 190.0], [185.039307, 13.0], [203.055206, 14.0], [219.0784, 14.0], [221.065704, 161.0], [233.079803, 27.0], [245.066696, 88.0], [263.077606, 154.0], [311.089996, 14.0], [323.100311, 207.0], [324.098511, 58.0], [367.093292, 13.0], [390.928314, 23.0], [513.290283, 128.0], [529.088074, 15.0], [531.291504, 24.0], [531.392029, 14.0], [675.34082, 125.0], [676.309021, 29.0], [835.414429, 22.0], [837.395813, 999.0], [838.392883, 185.0], [838.451416, 41.0], [855.393616, 102.0], [856.398315, 15.0], [901.394287, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.beta.-Naltrexol (delta mass: 86.0364 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-65:scan:1808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337768", "EXTRACTSCAN": "16229", "SCANS": "16229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-1139100000-f96d1df14774df09cda6"}, "peaks": [[60.125599, 37.0], [85.029198, 121.0], [96.009102, 12.0], [98.024498, 126.0], [100.003899, 81.0], [110.996101, 12.0], [113.011597, 14.0], [114.019501, 41.0], [124.004204, 28.0], [126.019699, 16.0], [142.014404, 52.0], [142.050598, 53.0], [144.029999, 131.0], [241.159607, 14.0], [254.154694, 64.0], [283.170502, 30.0], [285.150513, 16.0], [285.185791, 14.0], [295.170807, 11.0], [296.163788, 11.0], [298.144714, 328.0], [298.181213, 365.0], [299.149292, 50.0], [299.184204, 39.0], [308.166412, 11.0], [311.160309, 32.0], [322.180206, 26.0], [323.16391, 27.0], [324.198608, 11.0], [326.140015, 37.0], [326.176788, 56.0], [338.1763, 50.0], [340.192688, 39.0], [340.229492, 14.0], [342.170502, 999.0], [343.174011, 202.0], [366.170288, 26.0], [366.208405, 78.0], [368.183899, 26.0], [368.223206, 28.0], [370.165314, 35.0], [371.171692, 11.0], [382.200012, 10.0], [384.180603, 484.0], [385.183807, 97.0], [386.196899, 38.0], [398.196686, 25.0], [410.197205, 106.0], [411.200592, 17.0], [428.206299, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 309.9847 Da; putative annotation: N/A; putative formula: C8H11N2O5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:11602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337769", "EXTRACTSCAN": "16230", "SCANS": "16230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-1913000000-8de97336826839748b6b"}, "peaks": [[53.090401, 31.0], [64.4254, 32.0], [71.013199, 50.0], [73.0289, 47.0], [75.855003, 31.0], [83.049698, 55.0], [85.7015, 31.0], [87.594299, 36.0], [93.034203, 275.0], [105.110603, 33.0], [107.013496, 40.0], [109.029297, 93.0], [111.044998, 999.0], [112.048401, 64.0], [122.256203, 33.0], [123.008499, 78.0], [125.024101, 167.0], [137.024307, 196.0], [137.096893, 67.0], [139.003799, 34.0], [148.088104, 36.0], [152.996002, 37.0], [155.034698, 313.0], [157.014206, 94.0], [169.014008, 555.0], [171.102402, 240.0], [173.045303, 552.0], [174.048706, 53.0], [201.113205, 63.0], [218.208893, 34.0], [231.678894, 33.0], [249.041, 39.0], [259.252014, 35.0], [275.019989, 105.0], [283.993591, 39.0], [294.03949, 38.0], [294.636292, 36.0], [299.991394, 40.0], [300.999207, 417.0], [302.001312, 54.0], [309.207611, 59.0], [316.031799, 183.0], [327.217712, 335.0], [328.221985, 94.0], [356.004791, 39.0], [371.248505, 38.0], [391.030701, 198.0], [392.038513, 77.0], [431.251587, 35.0], [461.726715, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 314.1724 Da; putative annotation: N/A; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:11062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337770", "EXTRACTSCAN": "16231", "SCANS": "16231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9862000000-1b43f6e69805f1ccc5b5"}, "peaks": [[52.382801, 96.0], [53.351398, 99.0], [53.442902, 101.0], [59.0131, 441.0], [65.801399, 115.0], [67.569, 114.0], [67.570801, 111.0], [71.013199, 305.0], [73.028999, 169.0], [73.046997, 124.0], [76.885498, 111.0], [78.278999, 100.0], [80.450104, 128.0], [80.968002, 122.0], [83.049797, 334.0], [89.024101, 606.0], [91.912102, 133.0], [91.914497, 314.0], [95.256699, 112.0], [98.517601, 141.0], [101.0242, 591.0], [101.555496, 123.0], [103.039902, 271.0], [107.358398, 138.0], [108.641098, 116.0], [113.024498, 177.0], [121.029297, 244.0], [125.024498, 186.0], [131.035294, 157.0], [140.614502, 135.0], [143.035004, 337.0], [161.0457, 224.0], [163.061096, 431.0], [163.559799, 121.0], [169.014008, 359.0], [169.643906, 139.0], [205.070999, 180.0], [205.087097, 221.0], [211.133698, 999.0], [213.149506, 783.0], [221.304398, 133.0], [253.092606, 244.0], [289.772614, 137.0], [303.91861, 137.0], [322.980988, 129.0], [343.154602, 374.0], [378.181885, 133.0], [389.52121, 133.0], [420.803894, 130.0], [447.201294, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 37.9734 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-34_NEG:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337771", "EXTRACTSCAN": "16232", "SCANS": "16232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0921000000-58d1a628ad394ec536b0"}, "peaks": [[96.371002, 104.0], [101.025002, 186.0], [110.492302, 104.0], [110.498299, 104.0], [115.032097, 104.0], [140.271103, 107.0], [141.185303, 102.0], [143.036301, 184.0], [147.001694, 112.0], [151.4655, 101.0], [161.045593, 999.0], [169.598602, 123.0], [179.055603, 576.0], [183.191101, 107.0], [208.491196, 102.0], [211.688202, 101.0], [235.715698, 116.0], [263.079315, 252.0], [265.698212, 109.0], [281.088806, 128.0], [296.44519, 116.0], [341.1091, 598.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 266.1456 Da; putative annotation: N/A; putative formula: C22H18O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_RA12_01_8474:scan:542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337772", "EXTRACTSCAN": "16233", "SCANS": "16233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0429000000-20800e9fda7dcdd1c4a6"}, "peaks": [[101.062698, 34.0], [107.073898, 29.0], [109.026901, 76.0], [122.043297, 23.0], [135.043793, 75.0], [137.060303, 122.0], [147.082596, 202.0], [147.476196, 24.0], [149.004303, 46.0], [149.059799, 125.0], [154.464996, 24.0], [160.023804, 27.0], [163.039993, 46.0], [175.037796, 59.0], [189.091095, 277.0], [191.070099, 42.0], [201.093903, 51.0], [225.056198, 19.0], [229.089798, 23.0], [234.111694, 28.0], [251.139206, 24.0], [261.121887, 20.0], [267.141388, 47.0], [279.139893, 145.0], [281.119385, 18.0], [293.121613, 103.0], [294.129211, 18.0], [295.12561, 41.0], [303.105286, 45.0], [305.117889, 308.0], [308.109406, 22.0], [311.129211, 999.0], [318.985413, 21.0], [323.127899, 777.0], [331.02359, 19.0], [340.988892, 20.0], [341.131897, 82.0], [342.055298, 30.0], [343.139313, 30.0], [359.149994, 25.0], [380.034088, 37.0], [406.972107, 26.0], [410.196594, 25.0], [413.196411, 32.0], [441.085205, 38.0], [443.211395, 54.0], [483.249603, 32.0], [513.005615, 22.0], [531.266724, 20.0], [537.03363, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 60.0227 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230809_NEG_B2:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337773", "EXTRACTSCAN": "16234", "SCANS": "16234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9450000000-cf1213759b6f09a8a286"}, "peaks": [[50.6614, 61.0], [57.035, 127.0], [58.030102, 76.0], [59.011002, 60.0], [59.014, 318.0], [65.680603, 60.0], [69.1679, 58.0], [71.014198, 279.0], [72.9935, 87.0], [73.029999, 113.0], [75.009003, 329.0], [82.069397, 60.0], [85.0299, 139.0], [87.009201, 855.0], [89.024902, 121.0], [93.411102, 59.0], [97.233597, 63.0], [101.0252, 135.0], [103.004204, 103.0], [105.019897, 95.0], [110.025902, 64.0], [113.025299, 126.0], [121.030502, 73.0], [126.905403, 60.0], [129.019806, 132.0], [134.062393, 76.0], [146.933807, 89.0], [149.110199, 64.0], [164.862503, 56.0], [165.0186, 81.0], [176.072601, 75.0], [193.1008, 316.0], [219.078903, 64.0], [237.062393, 999.0], [237.091095, 407.0], [237.128494, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 206.0084 Da; putative annotation: N/A; putative formula: C8H6N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337774", "EXTRACTSCAN": "16235", "SCANS": "16235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q29-0911000000-84d0d3c80068dbe280b9"}, "peaks": [[73.029404, 142.0], [75.008797, 100.0], [96.960503, 96.0], [107.016098, 123.0], [108.0215, 999.0], [108.055298, 43.0], [108.067902, 74.0], [108.251801, 53.0], [108.707497, 40.0], [122.9757, 132.0], [123.045097, 444.0], [123.5438, 102.0], [152.010406, 612.0], [152.454895, 62.0], [152.7285, 42.0], [167.035294, 761.0], [167.071793, 38.0], [167.113098, 83.0], [167.3629, 98.0], [167.545395, 93.0], [167.673996, 51.0], [167.871597, 43.0], [168.037903, 85.0], [169.368607, 57.0], [193.957306, 117.0], [225.207993, 42.0], [286.998291, 62.0], [287.043213, 278.0], [287.400696, 43.0], [287.902008, 70.0], [329.054504, 185.0], [329.094208, 98.0], [329.209198, 85.0], [330.088013, 130.0], [331.247589, 42.0], [371.039795, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 210.0004 Da; putative annotation: N/A; putative formula: C10H2N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337775", "EXTRACTSCAN": "16236", "SCANS": "16236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0frj-4930000000-3a463819f794c6ad8b51"}, "peaks": [[53.361599, 21.0], [58.180199, 21.0], [59.012501, 227.0], [61.304901, 22.0], [71.012497, 148.0], [72.987, 21.0], [72.9916, 36.0], [74.023399, 51.0], [89.023003, 999.0], [92.179901, 23.0], [101.0233, 349.0], [113.022903, 98.0], [114.198196, 24.0], [116.033997, 135.0], [118.050003, 225.0], [119.033897, 359.0], [124.006104, 54.0], [131.034103, 112.0], [131.081696, 265.0], [132.979996, 29.0], [143.034103, 33.0], [146.0448, 558.0], [146.9608, 39.0], [149.044601, 365.0], [156.998093, 56.0], [158.977402, 42.0], [159.7883, 24.0], [160.975494, 149.0], [162.076294, 104.0], [174.955002, 168.0], [175.024002, 34.0], [179.055603, 112.0], [184.009003, 34.0], [200.041794, 35.0], [201.025497, 439.0], [202.020798, 55.0], [202.819504, 24.0], [216.969299, 40.0], [225.036407, 135.0], [227.0345, 49.0], [228.038605, 48.0], [230.981201, 45.0], [242.064606, 47.0], [244.062897, 117.0], [245.065002, 140.0], [247.030807, 25.0], [270.095612, 33.0], [296.075287, 119.0], [296.110809, 81.0], [343.615692, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 18.0099 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:2760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337776", "EXTRACTSCAN": "16237", "SCANS": "16237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-1900000000-35f7c978109f69432e2a"}, "peaks": [[73.028099, 26.0], [92.049301, 260.0], [118.028801, 174.0], [118.065201, 85.0], [120.044197, 41.0], [134.060196, 999.0], [144.044601, 531.0], [144.056198, 10.0], [162.018997, 55.0], [162.055405, 496.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 442.381 Da; putative annotation: N/A; putative formula: C30H50O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.437000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D9_Hand_swab_pre_Tomato:scan:3958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337777", "EXTRACTSCAN": "16238", "SCANS": "16238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0629-9601000000-5060a67036e5060e8886"}, "peaks": [[59.013199, 825.0], [62.916698, 175.0], [64.849899, 151.0], [71.0131, 999.0], [87.510902, 185.0], [89.0242, 425.0], [101.024399, 413.0], [115.389603, 208.0], [115.667503, 260.0], [119.034897, 263.0], [127.679398, 247.0], [161.046494, 228.0], [168.242203, 299.0], [190.763199, 204.0], [236.703201, 214.0], [327.631287, 259.0], [350.447998, 229.0], [592.254028, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ophthalmic acid CollisionEnergy:102040 (delta mass: 98.0736 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4F:scan:879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337778", "EXTRACTSCAN": "16239", "SCANS": "16239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-1891000000-9254a3a3abb4b12911dc"}, "peaks": [[61.9184, 59.0], [74.0242, 107.0], [93.495598, 53.0], [106.5494, 57.0], [115.086998, 192.0], [115.506104, 60.0], [117.584, 64.0], [123.057198, 54.0], [128.034607, 167.0], [132.913895, 54.0], [141.066101, 89.0], [146.173004, 63.0], [159.076706, 154.0], [162.958893, 69.0], [169.098007, 69.0], [173.455902, 134.0], [173.4646, 113.0], [195.076706, 252.0], [208.108902, 76.0], [226.119202, 96.0], [234.831207, 63.0], [270.1091, 312.0], [284.162506, 68.0], [287.208313, 63.0], [288.119995, 999.0], [299.796112, 67.0], [322.706909, 63.0], [345.93811, 58.0], [358.267212, 73.0], [375.482513, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 780.3427 Da; putative annotation: N/A; putative formula: C36H52N4O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337779", "EXTRACTSCAN": "16240", "SCANS": "16240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9300010001-7057b1d5207856e71fff"}, "peaks": [[51.320099, 166.0], [52.094799, 178.0], [53.950901, 212.0], [59.013, 999.0], [71.013199, 701.0], [73.547699, 218.0], [75.431702, 228.0], [77.167099, 213.0], [86.121902, 237.0], [89.023598, 513.0], [90.399902, 225.0], [91.891602, 272.0], [97.028603, 257.0], [101.024002, 534.0], [119.034897, 239.0], [179.055893, 355.0], [190.861099, 264.0], [193.946793, 267.0], [298.482391, 270.0], [338.014099, 246.0], [504.240814, 277.0], [531.155884, 285.0], [552.621704, 245.0], [939.385315, 890.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin A1 (delta mass: 354.2423 Da; putative annotation: N/A; putative formula: C21H30N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337780", "EXTRACTSCAN": "16241", "SCANS": "16241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-0289000000-81ea2efa904ba65fd1d7"}, "peaks": [[78.918503, 36.0], [80.916298, 31.0], [83.049797, 16.0], [85.023697, 11.0], [87.817596, 11.0], [95.712097, 11.0], [100.522903, 11.0], [109.066002, 18.0], [113.097504, 31.0], [116.929001, 49.0], [123.081596, 16.0], [126.905403, 143.0], [137.097397, 26.0], [163.112198, 13.0], [175.113205, 13.0], [177.128998, 14.0], [185.118698, 16.0], [191.145294, 44.0], [209.098801, 29.0], [209.118805, 575.0], [219.175903, 27.0], [221.119293, 58.0], [223.134003, 31.0], [235.134506, 380.0], [235.617996, 11.0], [237.114594, 23.0], [273.222992, 248.0], [289.217407, 12.0], [297.153412, 21.0], [299.202698, 12.0], [317.213013, 999.0], [319.227509, 14.0], [333.207886, 32.0], [335.223511, 297.0], [337.238403, 26.0], [351.21701, 20.0], [353.234314, 120.0], [515.869629, 13.0], [649.82843, 14.0], [653.433716, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 80.9632 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:3690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337781", "EXTRACTSCAN": "16242", "SCANS": "16242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-305c27f304366b630477"}, "peaks": [[53.603001, 117.0], [57.957802, 119.0], [57.958, 109.0], [64.504799, 119.0], [65.570503, 131.0], [65.570801, 122.0], [70.561401, 115.0], [72.192902, 116.0], [72.193199, 106.0], [75.308296, 125.0], [75.308601, 120.0], [78.064903, 121.0], [81.799004, 123.0], [82.732002, 115.0], [92.9524, 132.0], [92.952904, 144.0], [92.9533, 118.0], [97.841499, 113.0], [97.841904, 130.0], [99.192596, 145.0], [99.1931, 148.0], [106.042, 127.0], [106.042503, 157.0], [106.042999, 142.0], [107.833199, 131.0], [107.833702, 121.0], [108.020897, 202.0], [108.0214, 282.0], [108.021896, 275.0], [108.022499, 184.0], [112.031502, 119.0], [112.031998, 134.0], [112.0326, 108.0], [136.074905, 227.0], [136.075699, 556.0], [136.076401, 913.0], [136.077194, 999.0], [136.077896, 670.0], [136.078705, 329.0], [154.945602, 121.0], [154.946503, 192.0], [154.947403, 222.0], [154.948303, 195.0], [154.949203, 131.0], [169.949005, 114.0], [169.950104, 142.0], [169.951096, 119.0], [196.874695, 117.0], [196.876007, 156.0], [196.877304, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 14.4374 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S040:scan:25628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337782", "EXTRACTSCAN": "16243", "SCANS": "16243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0930000000-2b0d79f2f34640d1b386"}, "peaks": [[162.027695, 447.0], [163.032196, 120.0], [167.1427, 182.0], [191.059692, 999.0], [203.064499, 466.0], [205.057602, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 16-Acetoxy-6-oxo-7,13-labdadien-15-oic acid (delta mass: 45.9982 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_GG11_01_8347:scan:553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337783", "EXTRACTSCAN": "16244", "SCANS": "16244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0279000000-b232c4d9e72cfe058e5b"}, "peaks": [[72.668198, 24.0], [73.030602, 31.0], [106.983902, 15.0], [107.036201, 35.0], [113.061699, 159.0], [113.894402, 17.0], [115.042801, 42.0], [157.052795, 190.0], [182.868103, 27.0], [202.147293, 15.0], [203.162796, 23.0], [205.161102, 522.0], [217.159393, 135.0], [219.173096, 154.0], [229.165497, 16.0], [231.173706, 59.0], [243.180298, 20.0], [255.170807, 20.0], [271.204712, 31.0], [273.191986, 15.0], [289.216705, 233.0], [290.217712, 26.0], [313.221588, 80.0], [315.196198, 89.0], [329.564697, 22.0], [330.340302, 14.0], [331.233612, 214.0], [333.208801, 43.0], [347.225708, 36.0], [375.220703, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 312.1074 Da; putative annotation: N/A; putative formula: C14H23N2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337784", "EXTRACTSCAN": "16245", "SCANS": "16245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-2900000000-c1a3ec6076498d0cc451"}, "peaks": [[53.209999, 58.0], [67.027702, 63.0], [68.590797, 52.0], [69.0345, 60.0], [71.014, 77.0], [72.993202, 69.0], [75.008904, 311.0], [76.296097, 61.0], [81.034698, 104.0], [89.768501, 63.0], [89.791199, 66.0], [100.562798, 77.0], [101.142303, 66.0], [108.022697, 292.0], [109.030602, 999.0], [125.025597, 110.0], [127.041199, 547.0], [128.0457, 66.0], [135.031204, 397.0], [141.241394, 60.0], [168.447495, 62.0], [171.030594, 639.0], [189.040604, 114.0], [436.281006, 75.0], [482.21701, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 250.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S004:scan:9272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337785", "EXTRACTSCAN": "16246", "SCANS": "16246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0820900000-47b045b84117759545b4"}, "peaks": [[101.0242, 70.0], [113.025398, 119.0], [131.039093, 49.0], [133.014999, 74.0], [175.0271, 43.0], [185.083603, 59.0], [187.099304, 104.0], [188.991898, 201.0], [193.036407, 999.0], [194.041306, 137.0], [195.042099, 68.0], [195.076004, 45.0], [218.995804, 119.0], [219.003403, 47.0], [251.115204, 170.0], [279.095886, 54.0], [280.104614, 54.0], [293.129211, 74.0], [367.107605, 62.0], [437.126892, 180.0], [437.166687, 113.0], [438.141296, 359.0], [439.124512, 191.0], [439.2117, 90.0], [440.114899, 146.0], [440.201202, 158.0], [440.218994, 45.0], [441.141998, 248.0], [442.138885, 67.0], [443.124695, 113.0], [443.135895, 68.0], [443.156006, 205.0], [443.197113, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 85.053 Da; putative annotation: N/A; putative formula: C4H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF21_NEG:scan:4081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337786", "EXTRACTSCAN": "16247", "SCANS": "16247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-c640137bbba1f6af415a"}, "peaks": [[63.197498, 36.0], [72.0084, 71.0], [75.007896, 150.0], [75.366501, 37.0], [77.285698, 32.0], [82.778702, 32.0], [99.007896, 89.0], [111.008003, 35.0], [128.034607, 40.0], [129.018494, 169.0], [133.149399, 37.0], [134.501602, 40.0], [153.068207, 37.0], [159.028702, 78.0], [160.060593, 232.0], [195.050003, 999.0], [243.823105, 35.0], [244.492996, 36.0], [280.027496, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 234.0892 Da; putative annotation: N/A; putative formula: C13H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run658:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337787", "EXTRACTSCAN": "16248", "SCANS": "16248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbd-2930000000-9d5d7e1f5dfa2408f30b"}, "peaks": [[65.039597, 11.0], [69.0345, 279.0], [69.036697, 13.0], [79.018898, 33.0], [81.0345, 31.0], [83.050102, 47.0], [91.018898, 126.0], [93.0345, 105.0], [97.029503, 294.0], [107.013901, 282.0], [107.050201, 21.0], [108.021698, 101.0], [109.029503, 183.0], [111.045197, 53.0], [121.029503, 250.0], [123.008797, 21.0], [123.045197, 195.0], [125.024399, 999.0], [125.0299, 17.0], [125.0327, 22.0], [126.028, 11.0], [133.029495, 19.0], [135.008804, 395.0], [135.045197, 22.0], [136.016602, 56.0], [137.024506, 234.0], [149.024399, 27.0], [151.003693, 369.0], [152.011597, 31.0], [153.019302, 391.0], [155.035095, 34.0], [161.024506, 11.0], [163.0401, 63.0], [173.495804, 10.0], [175.039993, 21.0], [177.019394, 87.0], [197.060898, 27.0], [202.078796, 150.0], [202.095901, 33.0], [202.100494, 21.0], [242.058502, 562.0], [243.066299, 428.0], [245.072296, 17.0], [258.01709, 14.0], [283.082001, 11.0], [285.077087, 48.0], [297.061707, 267.0], [299.077393, 21.0], [329.139496, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:42_DHA_ester_V70_NMBHA_F2:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337788", "EXTRACTSCAN": "16249", "SCANS": "16249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mr-4900000000-94b3f0ba16ef001e3536"}, "peaks": [[43.036701, 187.0], [57.353401, 164.0], [59.013699, 456.0], [59.2607, 190.0], [59.966499, 181.0], [60.400002, 176.0], [61.483898, 172.0], [83.050102, 427.0], [85.065697, 701.0], [85.662102, 182.0], [109.8713, 213.0], [111.044998, 999.0], [113.024101, 273.0], [116.676399, 195.0], [119.050499, 221.0], [129.055603, 706.0], [137.024399, 361.0], [147.066803, 197.0], [155.035202, 250.0], [155.058502, 207.0], [160.912094, 222.0], [165.065002, 211.0], [173.045502, 498.0], [173.475494, 344.0], [176.907303, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 55.987 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337789", "EXTRACTSCAN": "16250", "SCANS": "16250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7o-3920000000-a2b3e20d85abd0703e5c"}, "peaks": [[59.012798, 75.0], [59.122002, 20.0], [71.012802, 78.0], [72.992104, 228.0], [75.007698, 68.0], [77.608299, 20.0], [83.0103, 74.0], [87.007698, 41.0], [89.0233, 78.0], [96.082397, 19.0], [97.997597, 18.0], [99.007698, 81.0], [108.352097, 17.0], [115.0, 22.0], [123.005501, 24.0], [127.7033, 19.0], [133.013306, 95.0], [141.016006, 999.0], [143.4552, 17.0], [151.000504, 128.0], [154.995407, 532.0], [163.023697, 20.0], [167.953598, 20.0], [168.165207, 18.0], [169.010895, 57.0], [170.990295, 37.0], [180.659103, 19.0], [185.006393, 73.0], [194.990402, 142.0], [213.0009, 52.0], [231.011902, 633.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 1.7828 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.834000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B6_300:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337790", "EXTRACTSCAN": "16251", "SCANS": "16251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-0900000000-6878159654c138545951"}, "peaks": [[92.050102, 20.0], [107.037399, 62.0], [108.045197, 231.0], [110.060799, 25.0], [120.045097, 21.0], [121.053101, 121.0], [122.024902, 20.0], [122.060997, 542.0], [132.867706, 100.0], [135.032593, 35.0], [136.039993, 16.0], [138.055801, 184.0], [148.040497, 11.0], [150.055801, 999.0], [153.042801, 15.0], [166.050705, 260.0], [167.834305, 137.0], [168.066406, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 162.0532 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097174_n:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337791", "EXTRACTSCAN": "16252", "SCANS": "16252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9701000000-31a50bf4ad5fc9818d96"}, "peaks": [[50.007999, 45.0], [51.204601, 38.0], [52.936798, 43.0], [59.012299, 208.0], [61.651001, 55.0], [61.6544, 42.0], [61.9837, 57.0], [61.9869, 999.0], [69.936699, 63.0], [70.731796, 52.0], [71.012199, 155.0], [73.028198, 61.0], [78.957603, 485.0], [87.007103, 91.0], [89.023102, 318.0], [89.357498, 53.0], [92.926697, 192.0], [94.923698, 57.0], [96.958702, 177.0], [96.968102, 195.0], [101.022903, 278.0], [101.3367, 54.0], [105.824799, 60.0], [107.062202, 66.0], [108.379303, 61.0], [108.900703, 144.0], [110.897499, 156.0], [113.023003, 206.0], [119.0326, 63.0], [119.945503, 246.0], [121.942902, 128.0], [135.919693, 165.0], [137.916901, 52.0], [139.320801, 59.0], [143.033997, 102.0], [146.964905, 154.0], [161.044495, 145.0], [162.938599, 97.0], [167.019608, 62.0], [172.899399, 71.0], [179.055405, 330.0], [221.065201, 64.0], [253.710205, 60.0], [261.795898, 65.0], [289.991089, 60.0], [308.275787, 59.0], [341.109711, 103.0], [383.118286, 369.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 252.0633 Da; putative annotation: N/A; putative formula: C12H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:1834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337792", "EXTRACTSCAN": "16253", "SCANS": "16253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9300000000-302127493d4723266386"}, "peaks": [[54.021599, 112.0], [56.743401, 111.0], [59.012402, 962.0], [70.367897, 132.0], [71.012398, 563.0], [72.991501, 672.0], [73.028, 288.0], [80.292702, 117.0], [84.557404, 134.0], [85.028, 561.0], [87.007202, 151.0], [88.983101, 135.0], [89.023003, 333.0], [91.265503, 130.0], [91.8041, 192.0], [96.958199, 146.0], [99.0075, 186.0], [103.002098, 350.0], [111.007103, 180.0], [113.022903, 999.0], [122.139603, 136.0], [125.023003, 210.0], [193.034897, 278.0], [230.050705, 198.0], [296.077606, 194.0], [316.081787, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 481.4483 Da; putative annotation: N/A; putative formula: C30H59NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.473000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep2:scan:4644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337793", "EXTRACTSCAN": "16254", "SCANS": "16254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9500104000-cc6ee3c0521a34c8b5ce"}, "peaks": [[53.954498, 11.0], [55.383301, 12.0], [57.033501, 42.0], [59.013, 102.0], [68.997398, 18.0], [69.033699, 124.0], [71.012703, 112.0], [72.940903, 30.0], [72.943298, 18.0], [72.992203, 109.0], [73.028603, 11.0], [75.007896, 129.0], [81.060997, 11.0], [83.012901, 41.0], [85.028503, 377.0], [87.008102, 299.0], [90.9123, 15.0], [95.013298, 92.0], [99.008102, 509.0], [99.011803, 19.0], [103.002899, 19.0], [111.008301, 15.0], [113.023697, 556.0], [115.002899, 35.0], [117.018402, 12.0], [129.018707, 27.0], [131.033798, 44.0], [139.003204, 80.0], [139.735199, 11.0], [157.013901, 219.0], [169.158905, 96.0], [175.024506, 63.0], [197.153595, 26.0], [212.7659, 10.0], [215.164902, 41.0], [219.932205, 45.0], [239.237503, 24.0], [240.197403, 47.0], [282.281006, 38.0], [285.55249, 11.0], [300.290985, 18.0], [303.356201, 30.0], [310.270508, 11.0], [466.423889, 14.0], [480.443909, 59.0], [498.453796, 334.0], [656.384216, 15.0], [656.474487, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 115.0712 Da; putative annotation: N/A; putative formula: H5N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337794", "EXTRACTSCAN": "16255", "SCANS": "16255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-5920000000-0ddf2c7b704c2e60b25b"}, "peaks": [[59.0154, 999.0], [59.026001, 75.0], [59.0354, 25.0], [60.019699, 223.0], [71.015099, 108.0], [71.023003, 108.0], [72.016701, 27.0], [73.033302, 151.0], [85.028397, 89.0], [86.032799, 134.0], [87.010002, 119.0], [89.025803, 91.0], [95.051697, 94.0], [101.023499, 433.0], [101.031303, 80.0], [102.027298, 242.0], [113.024399, 221.0], [113.031303, 68.0], [114.032097, 205.0], [117.050102, 52.0], [129.020004, 73.0], [131.0858, 37.0], [131.095398, 147.0], [139.073898, 38.0], [139.080902, 113.0], [141.054001, 152.0], [143.031799, 38.0], [159.078705, 182.0], [160.031693, 365.0], [161.044205, 650.0], [162.049194, 570.0], [173.054001, 168.0], [203.109695, 137.0], [251.108093, 304.0], [251.1427, 152.0], [252.118103, 508.0], [253.113998, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 113.0409 Da; putative annotation: N/A; putative formula: C4H7N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337795", "EXTRACTSCAN": "16256", "SCANS": "16256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lz9-3920000000-676c00cd5e7f41a57327"}, "peaks": [[55.021, 34.0], [59.017101, 567.0], [59.043499, 34.0], [59.2687, 13.0], [71.016701, 245.0], [73.032799, 89.0], [75.009102, 15.0], [83.017097, 57.0], [85.029099, 130.0], [89.025002, 75.0], [95.017502, 30.0], [99.011703, 34.0], [100.710602, 58.0], [101.024399, 415.0], [110.0494, 27.0], [113.025002, 166.0], [119.0373, 56.0], [125.027496, 32.0], [128.039001, 45.0], [129.022903, 94.0], [130.038193, 92.0], [130.086807, 999.0], [131.037796, 27.0], [131.092407, 88.0], [141.005905, 20.0], [142.007004, 34.0], [143.034805, 75.0], [147.048401, 21.0], [149.050797, 28.0], [151.073898, 31.0], [154.997803, 14.0], [159.030594, 161.0], [161.044006, 514.0], [161.065796, 22.0], [164.072296, 69.0], [171.050003, 30.0], [172.057007, 52.0], [172.095901, 15.0], [183.028305, 31.0], [202.108597, 32.0], [249.118698, 41.0], [251.112701, 548.0], [251.146194, 18.0], [256.07309, 18.0], [274.084991, 108.0], [275.067505, 19.0], [275.083191, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE10 (delta mass: 194.0386 Da; putative annotation: N/A; putative formula: C6H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337796", "EXTRACTSCAN": "16257", "SCANS": "16257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2901000000-bae3883670899d75a44b"}, "peaks": [[59.0173, 100.0], [71.011002, 138.0], [72.996101, 84.0], [85.034302, 90.0], [89.023903, 370.0], [103.001404, 282.0], [103.0121, 50.0], [113.025497, 191.0], [119.029503, 36.0], [131.033401, 112.0], [174.513199, 86.0], [175.062302, 173.0], [179.051605, 262.0], [193.034698, 771.0], [193.071304, 999.0], [194.073303, 137.0], [341.107513, 664.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:3897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337797", "EXTRACTSCAN": "16258", "SCANS": "16258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4922000000-b56bf18e2f45bbaef62d"}, "peaks": [[59.012199, 137.0], [71.012199, 91.0], [71.0737, 57.0], [75.007004, 127.0], [85.027702, 129.0], [113.022797, 74.0], [121.028, 999.0], [123.509903, 54.0], [191.345795, 66.0], [232.109802, 61.0], [249.062103, 243.0], [347.551697, 76.0], [371.097687, 278.0], [419.199585, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 98.0371 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_1:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337798", "EXTRACTSCAN": "16259", "SCANS": "16259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-8942000000-72bcdd276c6b0d6092a9"}, "peaks": [[57.033699, 109.0], [59.012798, 771.0], [69.033302, 104.0], [71.012802, 577.0], [72.991997, 101.0], [73.028397, 236.0], [80.963997, 328.0], [83.012802, 208.0], [85.028603, 601.0], [87.0075, 257.0], [89.023201, 326.0], [92.225502, 90.0], [97.028297, 200.0], [99.043602, 94.0], [101.023201, 568.0], [103.038803, 102.0], [108.540298, 86.0], [109.028503, 125.0], [110.023102, 101.0], [110.999397, 99.0], [111.007599, 266.0], [111.044098, 182.0], [112.015503, 129.0], [112.0392, 144.0], [113.023201, 291.0], [123.044296, 121.0], [124.039398, 177.0], [125.023201, 202.0], [125.790298, 89.0], [127.039101, 188.0], [136.039307, 288.0], [136.076202, 89.0], [138.054703, 267.0], [139.039398, 84.0], [163.060699, 186.0], [166.050003, 87.0], [177.075699, 204.0], [178.121796, 95.0], [204.102203, 89.0], [205.765396, 84.0], [220.584106, 173.0], [220.610596, 437.0], [221.129303, 164.0], [247.106995, 258.0], [265.120392, 483.0], [266.105499, 98.0], [277.091614, 96.0], [307.805603, 91.0], [309.067688, 210.0], [309.10849, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 170.0363 Da; putative annotation: N/A; putative formula: C11H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337799", "EXTRACTSCAN": "16260", "SCANS": "16260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-5906000000-359a50fe955417aa2c02"}, "peaks": [[59.014099, 309.0], [62.2188, 65.0], [71.014397, 184.0], [78.959801, 93.0], [86.214897, 71.0], [87.0093, 118.0], [89.025002, 492.0], [101.025101, 192.0], [113.024902, 133.0], [115.020302, 61.0], [116.988403, 61.0], [119.035004, 212.0], [149.044998, 125.0], [151.063904, 99.0], [157.031296, 69.0], [160.842194, 85.0], [161.044495, 70.0], [175.042297, 608.0], [179.0569, 318.0], [185.672897, 69.0], [186.866394, 195.0], [309.261688, 62.0], [313.114594, 999.0], [313.19989, 77.0], [348.910614, 99.0], [349.088715, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 414.1377 Da; putative annotation: N/A; putative formula: C18H27N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337800", "EXTRACTSCAN": "16261", "SCANS": "16261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9400000000-869182ee94fdc273d6ea"}, "peaks": [[59.012299, 551.0], [68.299103, 383.0], [71.012299, 495.0], [71.215103, 492.0], [73.028198, 389.0], [75.074799, 309.0], [89.023102, 999.0], [96.778702, 358.0], [100.837997, 292.0], [101.023102, 408.0], [161.044098, 559.0], [171.127701, 303.0], [179.054703, 466.0], [242.782394, 355.0], [538.175293, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:2 (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:13521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337801", "EXTRACTSCAN": "16262", "SCANS": "16262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1190023000-1246d5c7a8e8cafa723b"}, "peaks": [[80.874802, 45.0], [97.098099, 50.0], [99.924698, 101.0], [153.8797, 49.0], [154.103897, 50.0], [191.564896, 47.0], [192.736099, 50.0], [207.450607, 52.0], [240.740494, 46.0], [279.232605, 289.0], [281.248108, 999.0], [297.243011, 128.0], [388.137207, 47.0], [561.487671, 403.0], [602.961487, 51.0], [629.374084, 162.0], [629.476929, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Pyrrole-3-propanoic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- (delta mass: 43.9995 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_90:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337802", "EXTRACTSCAN": "16263", "SCANS": "16263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0069000000-bdb97474db11e51b9234"}, "peaks": [[175.121994, 14.0], [177.141205, 23.0], [189.041397, 20.0], [203.134598, 32.0], [205.153107, 31.0], [207.267395, 14.0], [219.013596, 17.0], [221.173492, 59.0], [229.251007, 18.0], [231.2146, 10.0], [233.114807, 24.0], [235.129807, 14.0], [237.117203, 16.0], [247.151001, 121.0], [249.203003, 17.0], [259.303314, 11.0], [263.234497, 30.0], [264.080414, 11.0], [265.116211, 265.0], [266.862396, 14.0], [273.216797, 25.0], [276.253296, 12.0], [277.030396, 33.0], [278.920898, 11.0], [281.178589, 11.0], [289.015106, 13.0], [290.020599, 21.0], [291.117096, 263.0], [293.009705, 27.0], [295.205902, 17.0], [307.202515, 52.0], [308.176788, 44.0], [309.122711, 999.0], [310.17749, 14.0], [317.293915, 24.0], [321.056, 51.0], [325.146393, 19.0], [334.149902, 15.0], [335.039093, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Hydroxyphenyl)propionic acid (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D23_NEG:scan:1127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337803", "EXTRACTSCAN": "16264", "SCANS": "16264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-0910000000-28201ef2b9517e91dd8c"}, "peaks": [[55.661499, 11.0], [59.5359, 11.0], [89.023598, 16.0], [89.969597, 13.0], [91.247002, 11.0], [92.927299, 49.0], [103.085297, 11.0], [106.041801, 208.0], [113.755898, 11.0], [119.0495, 375.0], [120.969498, 12.0], [121.065102, 999.0], [129.054703, 37.0], [130.914703, 10.0], [147.044205, 48.0], [163.059906, 17.0], [165.054794, 495.0], [209.044495, 326.0], [209.081207, 38.0], [209.117004, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 302.1724 Da; putative annotation: N/A; putative formula: C15H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097165_n:scan:815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337804", "EXTRACTSCAN": "16265", "SCANS": "16265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-9400100000-a67df789876d5f603f7b"}, "peaks": [[59.012299, 772.0], [67.435997, 143.0], [71.012199, 628.0], [73.027901, 336.0], [80.211197, 145.0], [80.577599, 149.0], [83.012497, 188.0], [89.022903, 999.0], [90.116699, 147.0], [101.023102, 654.0], [126.4571, 155.0], [130.208298, 185.0], [149.044098, 206.0], [161.045303, 270.0], [173.799393, 165.0], [266.662994, 175.0], [295.483612, 168.0], [307.630402, 159.0], [331.117798, 223.0], [403.816315, 166.0], [481.230011, 552.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 356.2193 Da; putative annotation: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol; putative formula: C19H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:12241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337805", "EXTRACTSCAN": "16266", "SCANS": "16266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9712000000-e07dd1d1dcf9a5381294"}, "peaks": [[51.159302, 110.0], [56.412601, 102.0], [57.034, 195.0], [58.512299, 95.0], [59.013199, 457.0], [61.987701, 209.0], [66.248001, 131.0], [71.013298, 749.0], [71.049698, 122.0], [73.028999, 409.0], [74.921898, 106.0], [79.481796, 127.0], [85.029198, 350.0], [85.375504, 115.0], [86.558502, 118.0], [88.935097, 128.0], [89.024101, 564.0], [95.789703, 122.0], [99.008598, 211.0], [99.833603, 135.0], [101.024101, 999.0], [104.745903, 114.0], [108.709, 112.0], [111.506104, 123.0], [112.985802, 459.0], [113.0243, 621.0], [115.559502, 122.0], [120.119797, 107.0], [149.046402, 172.0], [152.995697, 142.0], [159.030197, 165.0], [161.0457, 439.0], [169.014206, 149.0], [211.227997, 142.0], [218.349396, 121.0], [250.577896, 136.0], [266.002502, 149.0], [300.997711, 151.0], [357.228088, 765.0], [358.23349, 255.0], [361.658508, 140.0], [489.271912, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 368.1858 Da; putative annotation: 2-Cyclohexen-1-one, 4-[(1E)-3-(.beta.-D-glucopyranosyloxy)-1-buten-1-yl]-4-hydroxy-3,5,5-trimethyl-, (4S)-; putative formula: C19H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337806", "EXTRACTSCAN": "16267", "SCANS": "16267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg1-9830010000-980fd06029fad7e3a086"}, "peaks": [[57.4706, 27.0], [59.014099, 545.0], [71.014198, 466.0], [73.0298, 107.0], [81.035004, 39.0], [83.014099, 19.0], [85.029999, 68.0], [89.024803, 999.0], [97.029999, 60.0], [99.009201, 202.0], [101.025002, 377.0], [112.986397, 24.0], [113.025299, 128.0], [115.040604, 34.0], [119.035599, 36.0], [125.0252, 127.0], [131.035904, 162.0], [143.036407, 36.0], [149.046402, 356.0], [151.076401, 21.0], [152.085205, 298.0], [153.092896, 428.0], [161.0457, 88.0], [164.048996, 24.0], [191.057297, 187.0], [205.124207, 468.0], [222.975494, 22.0], [223.062393, 93.0], [223.135498, 36.0], [230.754501, 19.0], [233.0681, 156.0], [286.881287, 20.0], [293.089691, 71.0], [365.146606, 25.0], [385.189789, 55.0], [449.136688, 45.0], [471.114014, 30.0], [517.232117, 423.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 108.022 Da; putative annotation: Larixinic Acid; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337807", "EXTRACTSCAN": "16268", "SCANS": "16268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0729-9400000000-6b939427167e72878e5d"}, "peaks": [[55.018002, 54.0], [57.0336, 166.0], [57.377899, 37.0], [59.013, 840.0], [61.987598, 628.0], [62.820499, 45.0], [64.951698, 50.0], [65.997498, 56.0], [67.018402, 50.0], [68.994904, 222.0], [68.998001, 60.0], [69.033997, 140.0], [71.009598, 49.0], [71.013199, 999.0], [72.992302, 248.0], [75.008202, 334.0], [78.958504, 376.0], [79.956802, 336.0], [83.013397, 44.0], [85.028999, 558.0], [87.0084, 277.0], [89.024002, 36.0], [92.082901, 92.0], [95.013603, 225.0], [95.951698, 67.0], [96.9599, 494.0], [97.028999, 205.0], [99.008598, 291.0], [103.003502, 58.0], [108.020599, 64.0], [112.985603, 90.0], [113.024498, 558.0], [114.951599, 168.0], [115.003601, 45.0], [116.946999, 40.0], [117.019203, 163.0], [118.941704, 46.0], [125.024498, 633.0], [125.873199, 165.0], [126.030403, 63.0], [141.911804, 80.0], [142.8759, 227.0], [150.019897, 42.0], [153.055695, 165.0], [157.863098, 249.0], [165.041504, 456.0], [217.223694, 37.0], [217.423492, 37.0], [233.012695, 90.0], [254.856293, 61.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 102.032 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337808", "EXTRACTSCAN": "16269", "SCANS": "16269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9530000000-36b36c3b92f075babd97"}, "peaks": [[57.033401, 157.0], [59.012901, 806.0], [69.033501, 119.0], [71.012802, 992.0], [71.049004, 105.0], [72.992104, 131.0], [73.028603, 730.0], [75.007797, 192.0], [81.033501, 237.0], [83.012802, 95.0], [83.049301, 318.0], [85.028503, 599.0], [87.007896, 551.0], [87.044098, 125.0], [93.033501, 328.0], [95.012901, 353.0], [95.048897, 117.0], [97.028198, 147.0], [97.064697, 131.0], [99.0439, 363.0], [101.023499, 868.0], [101.059998, 92.0], [107.048798, 78.0], [109.028397, 299.0], [110.035698, 80.0], [111.044296, 282.0], [113.023598, 103.0], [113.0597, 103.0], [115.039001, 203.0], [117.017799, 96.0], [125.059799, 235.0], [127.039497, 159.0], [129.018097, 92.0], [129.054901, 127.0], [137.022995, 124.0], [137.059601, 147.0], [139.074997, 85.0], [141.054901, 120.0], [145.050095, 111.0], [155.034103, 206.0], [155.070404, 115.0], [183.102295, 97.0], [219.114502, 100.0], [220.494598, 264.0], [227.090103, 132.0], [231.086899, 134.0], [244.889893, 89.0], [245.102097, 264.0], [263.076508, 437.0], [263.112396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 240.0847 Da; putative annotation: N/A; putative formula: C3H13N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337809", "EXTRACTSCAN": "16270", "SCANS": "16270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4920000000-24d9b4646ddc7d87ea7c"}, "peaks": [[50.965099, 70.0], [52.727299, 60.0], [55.714802, 62.0], [59.013401, 98.0], [72.993202, 115.0], [80.548798, 63.0], [85.029297, 72.0], [85.148201, 75.0], [86.093002, 82.0], [86.1903, 73.0], [92.062897, 89.0], [113.024399, 206.0], [131.035004, 110.0], [133.754105, 83.0], [133.880096, 81.0], [165.943604, 82.0], [185.687302, 81.0], [188.588699, 85.0], [193.0354, 999.0], [277.015503, 93.0], [298.989014, 312.0], [314.327698, 73.0], [328.057098, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385031-01!4-[(2S,3R,4S,5S,6R)-6-[(3,4-dihydroxybenzoyl)oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3-methoxybenzoic acid (delta mass: 932.2136 Da; putative annotation: N/A; putative formula: C66H32N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1397.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_GE10_01_3049:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337810", "EXTRACTSCAN": "16271", "SCANS": "16271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0960800000-e3a93ea8a33a7b95ecd0"}, "peaks": [[83.010597, 21.0], [101.022102, 14.0], [108.018898, 37.0], [109.037903, 14.0], [123.042397, 63.0], [135.0103, 22.0], [152.007706, 90.0], [153.018295, 505.0], [154.018906, 49.0], [167.033295, 375.0], [168.035095, 19.0], [180.076797, 20.0], [182.142197, 16.0], [193.0168, 33.0], [195.027893, 28.0], [209.049606, 23.0], [224.355698, 21.0], [225.041397, 18.0], [228.037003, 16.0], [229.809097, 21.0], [237.044998, 49.0], [245.036606, 12.0], [255.032898, 17.0], [255.056107, 19.0], [297.058807, 640.0], [298.071594, 22.0], [311.069, 12.0], [371.031494, 18.0], [421.116699, 16.0], [445.107391, 16.0], [463.254211, 11.0], [464.562195, 13.0], [465.102692, 999.0], [465.247803, 19.0], [465.521606, 14.0], [465.946411, 15.0], [466.102997, 104.0], [467.099792, 11.0], [931.230774, 16.0], [948.239624, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 160.0644 Da; putative annotation: N/A; putative formula: C9H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337811", "EXTRACTSCAN": "16272", "SCANS": "16272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9623000000-97206cea738c773f024d"}, "peaks": [[57.034401, 140.0], [59.013699, 588.0], [71.014, 476.0], [72.993202, 353.0], [73.029602, 331.0], [75.008904, 586.0], [78.959099, 146.0], [80.965401, 136.0], [81.034798, 126.0], [83.014099, 169.0], [85.029701, 999.0], [87.008904, 634.0], [89.024597, 208.0], [95.014, 145.0], [96.960197, 314.0], [97.029701, 233.0], [99.009003, 314.0], [99.045303, 208.0], [101.024597, 428.0], [103.003799, 113.0], [111.009003, 225.0], [111.045403, 154.0], [112.040604, 195.0], [113.024597, 977.0], [124.040604, 146.0], [125.024597, 157.0], [127.040298, 253.0], [129.019608, 171.0], [131.035202, 119.0], [138.056396, 187.0], [140.035797, 121.0], [143.035202, 191.0], [163.061798, 122.0], [177.077301, 271.0], [177.0923, 157.0], [178.087494, 136.0], [203.1082, 193.0], [204.103302, 141.0], [221.129807, 122.0], [247.097198, 135.0], [247.109207, 253.0], [265.107788, 176.0], [265.121796, 211.0], [291.101196, 240.0], [309.09549, 179.0], [309.110199, 468.0], [335.088715, 139.0], [353.048004, 206.0], [353.087799, 590.0], [353.109711, 988.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 624.9467 Da; putative annotation: N/A; putative formula: C14H19N3O15P4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:384_SFG-GM_n:scan:4084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337812", "EXTRACTSCAN": "16273", "SCANS": "16273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8960000000-2c139c0334ff4bfc6e0e"}, "peaks": [[76.442001, 17.0], [81.033897, 25.0], [83.013, 152.0], [85.028603, 33.0], [87.007896, 999.0], [88.011398, 67.0], [89.023499, 74.0], [96.044502, 24.0], [97.028603, 51.0], [98.060303, 25.0], [99.008102, 18.0], [100.039299, 65.0], [101.0233, 78.0], [108.045097, 45.0], [109.028603, 52.0], [112.039398, 67.0], [113.023697, 125.0], [114.054901, 28.0], [115.002899, 33.0], [119.034302, 38.0], [126.055298, 147.0], [127.058403, 24.0], [138.055405, 88.0], [142.050003, 214.0], [143.034805, 39.0], [143.053604, 31.0], [150.055893, 38.0], [154.050003, 135.0], [155.054001, 20.0], [161.044403, 18.0], [162.839203, 21.0], [166.049606, 16.0], [168.065704, 82.0], [169.068298, 19.0], [170.045197, 54.0], [179.055206, 16.0], [180.066895, 20.0], [216.288406, 35.0], [283.263092, 30.0], [290.003387, 19.0], [290.087891, 654.0], [290.125397, 35.0], [291.091003, 210.0], [292.093201, 72.0], [305.490601, 18.0], [308.296814, 19.0], [552.63147, 17.0], [653.261597, 18.0], [655.719727, 18.0], [727.938416, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 258.1258 Da; putative annotation: N/A; putative formula: C16H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337813", "EXTRACTSCAN": "16274", "SCANS": "16274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9821000000-8b74faba7621102264bf"}, "peaks": [[57.033699, 394.0], [59.012798, 999.0], [71.012901, 464.0], [72.992104, 952.0], [73.028503, 949.0], [75.007797, 624.0], [83.012901, 294.0], [83.049301, 279.0], [85.028702, 548.0], [87.007599, 659.0], [95.049202, 318.0], [97.028397, 503.0], [99.007698, 361.0], [99.044197, 334.0], [101.023499, 366.0], [109.028503, 297.0], [109.065201, 287.0], [111.008003, 278.0], [111.044403, 414.0], [113.024002, 445.0], [113.059898, 333.0], [115.039001, 290.0], [115.919601, 248.0], [116.927902, 276.0], [121.065399, 357.0], [123.044502, 464.0], [125.0242, 246.0], [127.0392, 277.0], [137.060501, 334.0], [138.055099, 255.0], [139.0392, 287.0], [149.060104, 325.0], [153.055405, 238.0], [161.097, 274.0], [163.075806, 340.0], [165.055496, 246.0], [189.091599, 260.0], [201.092194, 324.0], [213.091797, 266.0], [229.088104, 242.0], [231.103302, 354.0], [243.103699, 235.0], [245.119095, 241.0], [257.118408, 331.0], [271.133789, 263.0], [303.126495, 270.0], [315.124115, 256.0], [377.124908, 331.0], [409.145905, 276.0], [421.111908, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:5711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337814", "EXTRACTSCAN": "16275", "SCANS": "16275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-90910a5c20b0514bbdcc"}, "peaks": [[59.013401, 34.0], [71.013, 36.0], [71.013298, 66.0], [71.013603, 95.0], [71.013802, 86.0], [71.014099, 53.0], [72.008499, 46.0], [72.008797, 66.0], [72.009102, 59.0], [72.009399, 36.0], [72.992302, 57.0], [72.992599, 100.0], [72.992897, 132.0], [72.993202, 104.0], [72.9935, 60.0], [74.023903, 36.0], [74.0242, 68.0], [74.024498, 95.0], [74.024803, 81.0], [74.025101, 48.0], [75.007599, 100.0], [75.007896, 340.0], [75.008202, 667.0], [75.008499, 999.0], [75.008797, 944.0], [75.009102, 594.0], [75.009399, 270.0], [75.009697, 74.0], [79.9571, 41.0], [79.957397, 42.0], [87.008698, 35.0], [96.958603, 52.0], [96.959, 177.0], [96.959503, 335.0], [96.959999, 486.0], [96.960403, 435.0], [96.960899, 267.0], [96.961304, 113.0], [104.034698, 37.0], [104.035202, 50.0], [104.035698, 40.0], [118.050903, 43.0], [165.037292, 41.0], [165.0383, 136.0], [165.039398, 249.0], [165.040405, 348.0], [165.041397, 297.0], [165.042404, 180.0], [165.043396, 72.0], [244.997299, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 166.0634 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14716_100938_neg:scan:1718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337815", "EXTRACTSCAN": "16276", "SCANS": "16276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-d5ef941fd0a0a5e578cf"}, "peaks": [[50.1936, 13.0], [57.237, 16.0], [59.0131, 182.0], [67.225098, 15.0], [78.239899, 51.0], [95.0495, 16.0], [97.907799, 14.0], [104.571999, 15.0], [109.029297, 65.0], [109.065804, 46.0], [109.1157, 14.0], [117.136803, 14.0], [119.050201, 70.0], [121.029099, 89.0], [122.037399, 16.0], [129.035004, 29.0], [135.045105, 62.0], [137.060898, 432.0], [137.792099, 16.0], [147.0457, 99.0], [156.586304, 16.0], [165.055801, 281.0], [181.050705, 999.0], [214.012604, 19.0], [261.932007, 17.0], [312.93811, 40.0], [312.976715, 89.0], [330.653687, 17.0], [347.111511, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 208.0221 Da; putative annotation: N/A; putative formula: C6H8O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:8460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337816", "EXTRACTSCAN": "16277", "SCANS": "16277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0901-4913000000-c4ebf367af8985cb3007"}, "peaks": [[50.162701, 62.0], [50.4958, 62.0], [56.3797, 55.0], [59.0131, 275.0], [59.875198, 75.0], [63.1926, 70.0], [63.8573, 61.0], [69.698402, 69.0], [71.013199, 164.0], [73.0289, 132.0], [74.639397, 79.0], [83.049797, 193.0], [84.584801, 74.0], [86.566704, 74.0], [89.024002, 217.0], [101.024101, 178.0], [101.373596, 76.0], [112.985603, 290.0], [113.024101, 94.0], [121.029404, 267.0], [122.931, 75.0], [125.0243, 266.0], [147.044907, 139.0], [149.060593, 999.0], [156.622101, 77.0], [163.076401, 141.0], [165.055603, 345.0], [169.014206, 355.0], [171.001099, 72.0], [179.071106, 199.0], [195.066498, 134.0], [205.087097, 307.0], [237.430695, 84.0], [249.076599, 93.0], [277.886505, 103.0], [279.087006, 153.0], [295.048401, 81.0], [313.144287, 814.0], [314.14801, 207.0], [327.123199, 106.0], [371.113708, 257.0], [372.116913, 125.0], [412.894501, 82.0], [437.976898, 98.0], [519.78241, 87.0], [521.165771, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Gly (delta mass: 26.0517 Da; putative annotation: N/A; putative formula: C3H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337817", "EXTRACTSCAN": "16278", "SCANS": "16278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-2920000000-da4301be1aa8b223367e"}, "peaks": [[74.025101, 307.0], [78.959503, 11.0], [82.030296, 157.0], [84.045998, 38.0], [85.041298, 106.0], [85.066498, 26.0], [98.061996, 18.0], [111.057701, 21.0], [112.029099, 55.0], [113.037102, 35.0], [113.073303, 76.0], [124.040802, 27.0], [126.093102, 19.0], [128.035995, 59.0], [128.108795, 163.0], [141.067093, 891.0], [142.070007, 24.0], [155.118698, 42.0], [167.044998, 39.0], [167.080994, 24.0], [172.096497, 117.0], [185.055206, 999.0], [186.058594, 33.0], [229.083603, 213.0], [229.119003, 390.0], [229.155304, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 464.3509 Da; putative annotation: N/A; putative formula: C29H52S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:22:scan:4025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337818", "EXTRACTSCAN": "16279", "SCANS": "16279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7900082000-b25565d65456b3c5d819"}, "peaks": [[71.014, 284.0], [73.029602, 86.0], [81.728798, 40.0], [83.014099, 64.0], [85.030197, 264.0], [94.682503, 42.0], [97.611198, 40.0], [99.009804, 70.0], [101.025597, 401.0], [112.9869, 63.0], [113.0261, 181.0], [147.182404, 44.0], [159.029297, 59.0], [161.044998, 218.0], [169.637405, 41.0], [307.562592, 46.0], [308.200012, 46.0], [579.391724, 999.0], [600.909119, 48.0], [625.396179, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 472.3544 Da; putative annotation: N/A; putative formula: C30H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337819", "EXTRACTSCAN": "16280", "SCANS": "16280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8900100000-06f25bc4eab13333783b"}, "peaks": [[57.033001, 141.0], [57.483299, 41.0], [59.012501, 417.0], [66.068398, 48.0], [71.008598, 69.0], [71.012398, 999.0], [71.839104, 44.0], [72.991699, 172.0], [73.028099, 334.0], [83.012199, 170.0], [85.028099, 618.0], [86.994499, 57.0], [87.007401, 69.0], [87.043701, 455.0], [89.023003, 155.0], [90.631302, 50.0], [99.007301, 165.0], [101.022903, 296.0], [102.093498, 48.0], [102.266098, 59.0], [103.038803, 71.0], [109.027802, 116.0], [113.023003, 79.0], [116.927399, 68.0], [123.043503, 64.0], [131.033798, 259.0], [133.028198, 126.0], [133.234802, 46.0], [134.036301, 92.0], [135.044006, 869.0], [136.047302, 132.0], [149.0233, 76.0], [151.038605, 79.0], [156.201096, 57.0], [161.023407, 587.0], [178.025696, 64.0], [179.034103, 526.0], [193.049698, 123.0], [197.044495, 233.0], [229.681793, 74.0], [300.573212, 58.0], [461.76059, 54.0], [471.344299, 68.0], [489.358093, 344.0], [490.359406, 73.0], [503.122803, 55.0], [588.666321, 55.0], [594.645203, 63.0], [767.454712, 173.0], [803.65802, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 537.2625 Da; putative annotation: N/A; putative formula: C33H35N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337820", "EXTRACTSCAN": "16281", "SCANS": "16281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9500000000-1ddcab09d83965503b9b"}, "peaks": [[71.0121, 985.0], [72.991402, 40.0], [73.027702, 189.0], [75.007103, 295.0], [76.727402, 40.0], [77.042, 34.0], [83.012001, 198.0], [85.027802, 999.0], [85.0326, 72.0], [87.007004, 298.0], [89.022697, 573.0], [90.752296, 50.0], [95.0121, 264.0], [97.028, 59.0], [99.007202, 438.0], [101.022797, 733.0], [111.007004, 53.0], [113.022797, 674.0], [115.990402, 41.0], [119.033401, 145.0], [125.022697, 84.0], [131.033203, 260.0], [135.080093, 76.0], [139.001999, 118.0], [143.033707, 117.0], [161.044296, 346.0], [177.985992, 40.0], [179.054993, 80.0], [179.070007, 124.0], [180.072906, 59.0], [221.065598, 249.0], [263.0784, 64.0], [308.322388, 42.0], [309.599915, 43.0], [342.182007, 40.0], [348.092102, 42.0], [633.291382, 74.0], [654.300903, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 622.0839 Da; putative annotation: N/A; putative formula: C15H22N6O21)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_6_T10_NEG:scan:5864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337821", "EXTRACTSCAN": "16282", "SCANS": "16282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9300000000-33370e3891369c26a83c"}, "peaks": [[59.012901, 65.0], [59.013302, 78.0], [59.013699, 67.0], [71.012299, 215.0], [71.012802, 403.0], [71.013397, 574.0], [71.014, 499.0], [71.014503, 303.0], [71.015099, 123.0], [85.028397, 120.0], [85.029198, 186.0], [85.0299, 172.0], [85.030701, 107.0], [89.023102, 106.0], [89.023903, 181.0], [89.024696, 219.0], [89.025497, 156.0], [89.026299, 81.0], [96.956802, 67.0], [96.957703, 291.0], [96.958702, 634.0], [96.959602, 996.0], [96.960503, 999.0], [96.961403, 643.0], [96.962303, 309.0], [96.963203, 95.0], [101.021698, 60.0], [101.022697, 157.0], [101.023697, 265.0], [101.024597, 303.0], [101.025597, 210.0], [101.026604, 110.0], [113.022903, 71.0], [113.024002, 138.0], [113.025101, 99.0], [113.026299, 67.0], [134.915207, 66.0], [134.916702, 66.0], [152.914597, 70.0], [152.916397, 145.0], [152.918198, 155.0], [152.919998, 77.0], [161.041901, 123.0], [161.043793, 215.0], [161.045807, 274.0], [161.047699, 204.0], [161.049606, 112.0], [179.054001, 66.0], [179.056305, 74.0], [383.122498, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337822", "EXTRACTSCAN": "16283", "SCANS": "16283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k95-8930000000-0378b37aaaba7cd1df32"}, "peaks": [[59.012501, 885.0], [61.9869, 185.0], [69.033096, 64.0], [71.012398, 379.0], [72.991997, 110.0], [73.028099, 188.0], [78.957703, 375.0], [80.963997, 84.0], [83.012604, 117.0], [85.028198, 218.0], [87.007401, 106.0], [94.955803, 90.0], [94.979401, 150.0], [95.012604, 134.0], [95.023903, 98.0], [96.007896, 350.0], [96.958801, 806.0], [99.0075, 123.0], [101.0233, 510.0], [113.023003, 157.0], [116.971298, 130.0], [118.941101, 326.0], [118.968498, 282.0], [123.008003, 134.0], [128.034103, 185.0], [129.0186, 86.0], [133.013199, 133.0], [144.994904, 211.0], [152.916504, 110.0], [154.946106, 97.0], [160.966507, 78.0], [161.044495, 142.0], [166.997406, 144.0], [167.081207, 63.0], [170.882401, 98.0], [183.991898, 90.0], [184.905594, 61.0], [186.928497, 299.0], [193.071396, 999.0], [193.606201, 61.0], [194.075104, 161.0], [195.050201, 106.0], [217.849197, 81.0], [217.9319, 259.0], [234.050797, 137.0], [234.920593, 71.0], [251.0298, 220.0], [251.055099, 79.0], [253.035995, 160.0], [253.216904, 563.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 251.2607 Da; putative annotation: N/A; putative formula: C17H33N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337823", "EXTRACTSCAN": "16284", "SCANS": "16284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-8490300000-5ecc55535e7178920961"}, "peaks": [[56.965, 47.0], [59.013, 623.0], [68.832298, 42.0], [71.0131, 399.0], [73.028702, 74.0], [85.028801, 318.0], [87.397003, 48.0], [89.023804, 225.0], [90.438599, 50.0], [98.061096, 56.0], [101.023903, 171.0], [131.865494, 53.0], [132.7547, 50.0], [140.071594, 153.0], [194.103699, 451.0], [255.232697, 954.0], [268.264099, 999.0], [354.301605, 159.0], [356.087891, 56.0], [414.324402, 93.0], [432.333801, 648.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 119.0564 Da; putative annotation: N/A; putative formula: C4H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "622.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:1882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337824", "EXTRACTSCAN": "16285", "SCANS": "16285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uml-0905066000-120d93219ddf619fcdc8"}, "peaks": [[89.027802, 22.0], [101.024696, 98.0], [113.023102, 37.0], [118.051003, 115.0], [119.030098, 47.0], [161.045105, 184.0], [179.055298, 872.0], [251.078094, 106.0], [323.099091, 28.0], [333.051392, 93.0], [341.111603, 643.0], [383.11911, 61.0], [503.160492, 946.0], [622.22168, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 372.1175 Da; putative annotation: N/A; putative formula: C18H21N4OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337825", "EXTRACTSCAN": "16286", "SCANS": "16286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yi-1904003000-20cf88975a67dd12564e"}, "peaks": [[83.014099, 35.0], [87.008598, 50.0], [89.0243, 275.0], [97.029701, 28.0], [101.024399, 245.0], [102.028, 26.0], [113.024399, 145.0], [114.0271, 24.0], [115.040604, 25.0], [119.035004, 108.0], [131.035202, 43.0], [131.082596, 811.0], [143.035095, 111.0], [148.744507, 72.0], [148.7556, 61.0], [148.765198, 47.0], [161.0457, 193.0], [162.048599, 30.0], [173.539795, 149.0], [174.088501, 642.0], [175.091095, 28.0], [179.056198, 444.0], [180.060104, 55.0], [181.060806, 53.0], [192.1185, 21.0], [221.066895, 123.0], [222.071106, 45.0], [263.076508, 31.0], [325.113495, 106.0], [328.156189, 36.0], [341.1091, 329.0], [342.111908, 66.0], [371.118713, 46.0], [371.166504, 388.0], [383.11911, 112.0], [384.122101, 103.0], [385.123993, 176.0], [386.126312, 28.0], [387.117798, 115.0], [459.565399, 23.0], [487.152313, 57.0], [626.572388, 25.0], [665.21228, 32.0], [666.220398, 42.0], [667.219482, 999.0], [668.222595, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 62.9959 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337826", "EXTRACTSCAN": "16287", "SCANS": "16287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0219600000-810114b10601a185e0ff"}, "peaks": [[75.477501, 15.0], [84.093697, 17.0], [90.560799, 17.0], [95.591599, 19.0], [101.039101, 18.0], [120.459198, 17.0], [151.002701, 49.0], [173.546402, 226.0], [178.998199, 51.0], [194.376404, 17.0], [206.861603, 22.0], [220.985596, 17.0], [255.029404, 44.0], [271.024597, 65.0], [284.029297, 22.0], [299.997589, 17.0], [300.027008, 799.0], [301.034485, 671.0], [302.037598, 46.0], [439.639496, 20.0], [447.092896, 999.0], [448.096497, 111.0], [463.2164, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 536.0459 Da; putative annotation: N/A; putative formula: C24H16N4O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337827", "EXTRACTSCAN": "16288", "SCANS": "16288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-5a9dcebee62020142323"}, "peaks": [[59.013599, 23.0], [63.0863, 12.0], [71.013702, 19.0], [85.029404, 52.0], [93.034599, 26.0], [93.819504, 18.0], [95.013397, 28.0], [99.008202, 17.0], [99.390099, 14.0], [113.024399, 288.0], [137.0159, 12.0], [137.024399, 999.0], [137.3311, 14.0], [138.027603, 20.0], [144.121796, 17.0], [145.249405, 15.0], [156.432693, 16.0], [175.024704, 270.0], [292.315796, 16.0], [309.094086, 18.0], [335.039703, 50.0], [343.136902, 21.0], [397.107788, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 362.0774 Da; putative annotation: N/A; putative formula: C15H23O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_84.39:scan:328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337828", "EXTRACTSCAN": "16289", "SCANS": "16289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-2944010000-14d46ebe9a9bd52145eb"}, "peaks": [[59.014099, 86.0], [59.022301, 17.0], [71.014397, 92.0], [73.029198, 161.0], [81.035698, 19.0], [83.014397, 32.0], [85.028999, 26.0], [87.008598, 17.0], [89.024696, 207.0], [97.028801, 98.0], [99.043098, 24.0], [101.023399, 342.0], [113.022903, 129.0], [115.0411, 37.0], [119.033897, 169.0], [119.047401, 20.0], [125.0224, 16.0], [131.035706, 49.0], [143.035004, 160.0], [149.047104, 56.0], [160.546799, 25.0], [161.044693, 763.0], [162.046097, 22.0], [163.050598, 28.0], [179.056503, 478.0], [181.063507, 42.0], [199.007797, 15.0], [204.072495, 21.0], [221.066101, 690.0], [223.062195, 20.0], [223.0811, 35.0], [263.078888, 174.0], [281.085907, 147.0], [283.093109, 35.0], [297.147491, 26.0], [341.075592, 16.0], [341.105103, 82.0], [343.110901, 18.0], [353.049011, 32.0], [383.119507, 999.0], [384.138092, 22.0], [385.121796, 97.0], [391.224487, 15.0], [425.133606, 109.0], [427.139801, 24.0], [479.27829, 17.0], [484.22641, 17.0], [523.2547, 13.0], [541.135925, 298.0], [541.219482, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoroindole (delta mass: 162.0557 Da; putative annotation: N/A; putative formula: C5H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337829", "EXTRACTSCAN": "16290", "SCANS": "16290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1980000000-4797db05a678e70e50f1"}, "peaks": [[56.6922, 15.0], [63.005199, 72.0], [66.820198, 16.0], [67.661499, 16.0], [74.205299, 17.0], [74.278702, 15.0], [76.961899, 15.0], [79.2145, 19.0], [85.251801, 15.0], [90.540497, 16.0], [97.584099, 17.0], [108.629898, 17.0], [124.3153, 17.0], [134.047302, 999.0], [173.312393, 18.0], [192.882904, 18.0], [232.083603, 61.0], [232.657501, 17.0], [276.090912, 616.0], [283.858185, 19.0], [296.096985, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 144.063 Da; putative annotation: N/A; putative formula: C7H14O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5RZM_BESC-13-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run515:scan:3825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337830", "EXTRACTSCAN": "16291", "SCANS": "16291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-5930000000-988ab7b9557305bafe68"}, "peaks": [[59.013199, 52.0], [69.033997, 62.0], [71.013199, 19.0], [79.018501, 41.0], [85.029198, 23.0], [87.0084, 954.0], [89.0242, 51.0], [91.018997, 12.0], [95.013603, 71.0], [97.029503, 48.0], [101.024399, 102.0], [107.013702, 74.0], [108.022102, 13.0], [109.029198, 74.0], [110.200104, 11.0], [113.0243, 29.0], [115.039902, 194.0], [119.034798, 159.0], [123.009003, 73.0], [125.024399, 78.0], [135.008606, 180.0], [137.0242, 29.0], [149.024094, 30.0], [151.003601, 57.0], [153.019196, 999.0], [163.039703, 13.0], [167.035004, 12.0], [177.018997, 36.0], [195.029404, 19.0], [209.066803, 49.0], [215.018402, 11.0], [297.061188, 467.0], [297.124298, 16.0], [297.153503, 223.0], [297.242615, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 328.2621 Da; putative annotation: N/A; putative formula: C20H40O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337831", "EXTRACTSCAN": "16292", "SCANS": "16292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9506000000-9561ea95c68ee86e2a1f"}, "peaks": [[71.012398, 189.0], [72.991798, 12.0], [73.028099, 909.0], [83.012497, 58.0], [85.028099, 86.0], [85.064301, 13.0], [87.007401, 347.0], [89.023003, 192.0], [95.012497, 25.0], [97.028198, 29.0], [99.0075, 15.0], [101.023003, 265.0], [101.059303, 10.0], [111.0075, 17.0], [111.043701, 10.0], [113.023003, 230.0], [119.0336, 75.0], [125.023102, 82.0], [131.033905, 14.0], [139.038696, 14.0], [143.033798, 159.0], [149.0233, 10.0], [161.044495, 76.0], [167.033798, 25.0], [179.055099, 81.0], [281.248993, 32.0], [299.259186, 148.0], [323.098389, 999.0], [341.108887, 152.0], [397.135315, 202.0], [469.317596, 31.0], [669.424622, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 374.1214 Da; putative annotation: N/A; putative formula: C16H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_C9:scan:633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337832", "EXTRACTSCAN": "16293", "SCANS": "16293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-9610100000-553114810d001a2e757c"}, "peaks": [[51.617298, 140.0], [58.7089, 149.0], [59.013302, 548.0], [65.029701, 122.0], [70.311203, 139.0], [71.013603, 522.0], [71.052002, 176.0], [81.523804, 142.0], [89.0242, 999.0], [125.024803, 343.0], [131.035797, 320.0], [149.045898, 291.0], [149.827103, 165.0], [152.037796, 151.0], [152.518707, 150.0], [168.043594, 181.0], [179.304306, 154.0], [184.038895, 181.0], [199.061798, 202.0], [282.890594, 171.0], [293.089996, 442.0], [432.114105, 202.0], [482.473999, 179.0], [520.101379, 201.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\" (delta mass: 150.0314 Da; putative annotation: N/A; putative formula: C8H6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060154:scan:4258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337833", "EXTRACTSCAN": "16294", "SCANS": "16294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0091000000-d15d96bbfe0650608bf4"}, "peaks": [[177.124405, 72.0], [219.058594, 999.0], [220.187302, 28.0], [233.150406, 23.0], [245.133194, 205.0], [266.227112, 29.0], [268.140289, 35.0], [269.137512, 11.0], [281.273895, 17.0], [282.081512, 131.0], [283.174988, 477.0], [284.240906, 12.0], [285.069611, 25.0], [310.050415, 114.0], [313.131104, 14.0], [325.106689, 249.0], [326.107513, 17.0], [327.114197, 20.0], [340.76889, 16.0], [354.089508, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 312.1208 Da; putative annotation: N/A; putative formula: C10H25N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79RM_BESC-904-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run960:scan:1626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337834", "EXTRACTSCAN": "16295", "SCANS": "16295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-1940200000-16657c028d0a2ea8e7b0"}, "peaks": [[71.013802, 111.0], [73.029404, 148.0], [85.029503, 57.0], [87.008904, 54.0], [87.045197, 33.0], [89.024399, 193.0], [91.018799, 71.0], [101.024399, 333.0], [103.0401, 97.0], [111.045303, 58.0], [113.024803, 45.0], [115.0401, 84.0], [119.034897, 111.0], [121.029602, 64.0], [131.035095, 96.0], [135.008896, 225.0], [135.045395, 67.0], [138.032501, 31.0], [143.035004, 118.0], [145.050598, 56.0], [147.895599, 30.0], [147.905304, 48.0], [147.914505, 70.0], [147.924805, 49.0], [147.933807, 34.0], [147.942703, 29.0], [153.055695, 59.0], [161.046097, 42.0], [163.061203, 893.0], [167.035004, 538.0], [173.5, 34.0], [176.048096, 42.0], [179.056305, 90.0], [191.071701, 58.0], [202.078796, 999.0], [202.095901, 238.0], [202.100494, 132.0], [202.106995, 48.0], [205.071793, 215.0], [225.058701, 62.0], [265.092896, 159.0], [267.161011, 36.0], [313.108795, 48.0], [387.112488, 33.0], [411.202515, 101.0], [429.17691, 489.0], [429.212891, 95.0], [439.124512, 56.0], [475.184387, 47.0], [475.219696, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-1-methyl-8-methylidene-13-oxododecahydro-4a,1-(epoxymethano)-7,9a-methanobenzo[a]azulene-10-carboxylic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337835", "EXTRACTSCAN": "16296", "SCANS": "16296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-0089100000-6b9e2c82330430f9ed9d"}, "peaks": [[60.991699, 34.0], [73.028099, 73.0], [173.096603, 12.0], [185.097, 28.0], [185.132599, 39.0], [211.112305, 115.0], [215.143402, 64.0], [221.132904, 38.0], [223.148804, 370.0], [225.128494, 10.0], [229.086197, 22.0], [237.128204, 83.0], [239.144104, 44.0], [241.159607, 899.0], [255.102493, 204.0], [255.138, 15.0], [259.133514, 25.0], [267.138702, 103.0], [278.915192, 20.0], [285.149506, 120.0], [295.060791, 13.0], [303.124115, 235.0], [303.159302, 28.0], [311.128387, 47.0], [329.139313, 999.0], [347.149811, 951.0], [415.137604, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 284.1777 Da; putative annotation: N/A; putative formula: C19H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:6170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337836", "EXTRACTSCAN": "16297", "SCANS": "16297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06yc-9500000000-5cbe89be1ca300979cf2"}, "peaks": [[59.012501, 627.0], [60.313202, 262.0], [68.938202, 256.0], [71.012398, 424.0], [72.9916, 490.0], [80.3256, 298.0], [85.028099, 994.0], [91.437103, 276.0], [94.714302, 320.0], [95.012299, 413.0], [101.0233, 273.0], [113.023003, 999.0], [118.900803, 284.0], [134.661194, 306.0], [187.384094, 363.0], [193.0345, 563.0], [210.740295, 276.0], [359.346588, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 352.0773 Da; putative annotation: N/A; putative formula: C17H12N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337837", "EXTRACTSCAN": "16298", "SCANS": "16298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0948100000-a1863d3ebab26d689ea0"}, "peaks": [[57.0331, 12.0], [61.987, 22.0], [81.033096, 28.0], [83.012299, 37.0], [92.178101, 11.0], [96.991501, 13.0], [109.028297, 36.0], [112.984299, 42.0], [123.0438, 173.0], [125.023201, 230.0], [135.044006, 31.0], [148.014603, 11.0], [149.023499, 14.0], [151.002396, 22.0], [163.0383, 15.0], [165.016006, 35.0], [167.033997, 408.0], [168.037598, 30.0], [179.033798, 41.0], [189.016098, 69.0], [201.052505, 19.0], [203.031601, 20.0], [225.053604, 25.0], [227.032501, 65.0], [239.068207, 10.0], [245.043106, 15.0], [246.943802, 12.0], [267.063904, 134.0], [268.067413, 16.0], [271.061005, 12.0], [289.071899, 209.0], [290.074493, 29.0], [311.053894, 999.0], [312.057587, 148.0], [473.106506, 117.0], [474.108398, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 316.0368 Da; putative annotation: N/A; putative formula: C14H13N4O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:8152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337838", "EXTRACTSCAN": "16299", "SCANS": "16299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3539000000-fba50c9acf1048850c2a"}, "peaks": [[62.691101, 78.0], [70.9226, 76.0], [70.977203, 94.0], [80.896599, 88.0], [83.049599, 172.0], [83.952904, 92.0], [86.192101, 111.0], [93.329498, 84.0], [101.768204, 80.0], [121.029297, 198.0], [123.008499, 169.0], [125.0243, 146.0], [160.184006, 104.0], [169.014099, 382.0], [174.817398, 86.0], [177.656601, 104.0], [179.227402, 86.0], [182.884003, 103.0], [205.086899, 461.0], [227.068497, 127.0], [268.599609, 84.0], [273.004211, 128.0], [290.9263, 94.0], [300.998505, 114.0], [305.030212, 89.0], [314.497711, 108.0], [327.123993, 342.0], [329.130188, 110.0], [346.739105, 102.0], [349.105988, 999.0], [350.109894, 131.0], [363.980591, 100.0], [387.969391, 101.0], [395.779694, 119.0], [511.159912, 100.0], [632.126709, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 482.287 Da; putative annotation: N/A; putative formula: C20H43N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:11698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337839", "EXTRACTSCAN": "16300", "SCANS": "16300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-8911100000-14c7dc9c7a416185950d"}, "peaks": [[50.060501, 123.0], [51.313999, 151.0], [57.266399, 150.0], [57.434399, 133.0], [59.013199, 735.0], [71.013298, 924.0], [73.028999, 234.0], [85.028999, 423.0], [87.422203, 181.0], [89.024101, 958.0], [89.793198, 145.0], [92.620399, 142.0], [92.900803, 152.0], [95.604103, 143.0], [101.024101, 999.0], [105.468102, 182.0], [112.985603, 632.0], [113.0243, 291.0], [115.395897, 183.0], [117.705399, 194.0], [119.035004, 368.0], [127.3965, 178.0], [131.034805, 525.0], [161.045395, 228.0], [169.014496, 168.0], [191.055801, 396.0], [197.335999, 175.0], [197.562393, 185.0], [213.050507, 185.0], [263.63501, 200.0], [264.821686, 209.0], [296.0625, 186.0], [304.933197, 192.0], [320.80069, 182.0], [348.25531, 224.0], [403.690308, 166.0], [483.295288, 350.0], [484.299591, 239.0], [611.754028, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oleoside 11-methyl ester (delta mass: 404.1469 Da; putative annotation: N/A; putative formula: C21H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8486:scan:254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337840", "EXTRACTSCAN": "16301", "SCANS": "16301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-0940300000-447bc49c1c5e85251290"}, "peaks": [[89.026199, 62.0], [95.010803, 13.0], [99.008797, 40.0], [101.025398, 193.0], [102.677399, 12.0], [104.417999, 15.0], [113.025597, 94.0], [119.0373, 101.0], [121.032501, 112.0], [127.041, 30.0], [131.037903, 28.0], [139.002197, 23.0], [143.0345, 70.0], [147.046997, 56.0], [149.018906, 25.0], [149.044907, 33.0], [153.057404, 84.0], [161.046707, 175.0], [163.040298, 49.0], [165.054199, 75.0], [171.031403, 16.0], [179.057404, 725.0], [181.052399, 102.0], [191.036606, 28.0], [197.079407, 71.0], [203.625198, 13.0], [209.040405, 27.0], [223.018402, 29.0], [223.060593, 999.0], [224.058701, 12.0], [241.073502, 60.0], [251.088593, 16.0], [281.935791, 17.0], [301.094788, 35.0], [333.0896, 19.0], [359.132904, 42.0], [371.094604, 30.0], [372.094513, 15.0], [403.124512, 778.0], [403.654999, 15.0], [404.12149, 53.0], [431.951996, 15.0], [432.918213, 17.0], [523.968872, 27.0], [528.955688, 21.0], [557.980713, 12.0], [675.960999, 15.0], [785.996094, 20.0], [805.990112, 35.0], [806.992126, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180261-02!1,11,21-trihydroxy-1,6,11,16,21,26-hexazacyclohentriacontane-2,5,12,15,22,25-hexone (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337841", "EXTRACTSCAN": "16302", "SCANS": "16302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-2914040000-9b7ff4d2eac1a43e7710"}, "peaks": [[98.021103, 185.0], [98.022003, 391.0], [98.023003, 611.0], [98.023903, 621.0], [98.024803, 404.0], [98.025703, 198.0], [167.078003, 204.0], [167.080093, 337.0], [167.082108, 393.0], [167.084198, 281.0], [167.086197, 155.0], [181.094696, 233.0], [181.097, 328.0], [181.099304, 281.0], [181.101593, 170.0], [185.086807, 348.0], [185.089203, 675.0], [185.091599, 999.0], [185.093994, 923.0], [185.096405, 576.0], [185.098801, 256.0], [199.103607, 262.0], [199.106293, 427.0], [199.108902, 484.0], [199.111603, 338.0], [199.114197, 181.0], [203.098602, 150.0], [203.101303, 242.0], [203.104095, 262.0], [203.106796, 177.0], [217.116699, 162.0], [217.119797, 183.0], [371.178711, 134.0], [371.185486, 249.0], [371.192291, 354.0], [371.199005, 309.0], [371.205811, 188.0], [385.190002, 161.0], [385.197205, 375.0], [385.204407, 607.0], [385.211609, 670.0], [385.218689, 459.0], [385.225891, 241.0], [571.271729, 155.0], [571.284607, 445.0], [571.297607, 754.0], [571.310486, 952.0], [571.323486, 723.0], [571.336426, 418.0], [571.349426, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 292.1155 Da; putative annotation: N/A; putative formula: C12H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:7054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337842", "EXTRACTSCAN": "16303", "SCANS": "16303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4900000000-c71a6f66ec73d3ef8198"}, "peaks": [[50.1339, 37.0], [53.281799, 42.0], [53.4519, 37.0], [58.572201, 35.0], [58.956501, 37.0], [59.0131, 179.0], [59.753899, 38.0], [61.496899, 40.0], [68.820602, 41.0], [69.034103, 56.0], [71.013199, 384.0], [73.028999, 342.0], [80.322502, 42.0], [83.013496, 65.0], [85.009499, 44.0], [85.028999, 50.0], [89.024101, 494.0], [97.029198, 261.0], [97.908699, 54.0], [99.426697, 45.0], [101.0242, 999.0], [101.0606, 586.0], [102.027496, 60.0], [113.024498, 274.0], [115.040199, 80.0], [115.0765, 294.0], [116.424698, 45.0], [116.928497, 118.0], [119.035004, 190.0], [124.992302, 46.0], [125.0243, 269.0], [143.035004, 169.0], [143.071396, 82.0], [157.493698, 48.0], [161.045502, 545.0], [169.014404, 304.0], [179.056198, 255.0], [191.056198, 646.0], [211.039993, 295.0], [254.045593, 50.0], [278.310791, 47.0], [327.879913, 46.0], [340.852386, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 186.1017 Da; putative annotation: N/A; putative formula: C9H10N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:1012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337843", "EXTRACTSCAN": "16304", "SCANS": "16304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-b13f79f67921ce347698"}, "peaks": [[54.2943, 14.0], [59.012402, 129.0], [59.462601, 14.0], [59.9744, 16.0], [66.542099, 21.0], [71.012398, 20.0], [89.023102, 88.0], [100.039101, 326.0], [101.023201, 146.0], [102.4711, 19.0], [103.958702, 16.0], [119.0336, 102.0], [130.086105, 28.0], [141.102493, 162.0], [141.855301, 20.0], [169.477798, 19.0], [170.903, 17.0], [182.570206, 20.0], [185.076004, 22.0], [185.092804, 999.0], [244.130203, 23.0], [316.151794, 25.0], [406.184509, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1689_Naive_spleen_P79_1_20200814221853:scan:397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337844", "EXTRACTSCAN": "16305", "SCANS": "16305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9210000000-b901c4a585c34c631797"}, "peaks": [[60.866299, 62.0], [62.334202, 78.0], [69.3955, 340.0], [75.513603, 77.0], [76.836502, 64.0], [78.954803, 999.0], [96.537697, 263.0], [96.959396, 75.0], [96.968597, 899.0], [102.947899, 101.0], [116.927696, 80.0], [118.329803, 70.0], [135.029007, 84.0], [138.979202, 124.0], [146.936493, 74.0], [149.787704, 66.0], [157.011597, 79.0], [160.961105, 214.0], [228.996399, 111.0], [238.412994, 72.0], [259.022003, 266.0], [264.5289, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 795.6533 Da; putative annotation: N/A; putative formula: C39H81N13O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:5331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337845", "EXTRACTSCAN": "16306", "SCANS": "16306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5490000000-1c6ead287eda23b5c191"}, "peaks": [[83.012901, 70.0], [87.002197, 46.0], [87.007797, 585.0], [100.038696, 30.0], [101.023201, 50.0], [113.023003, 82.0], [120.123901, 29.0], [126.055099, 55.0], [138.054794, 66.0], [142.050095, 97.0], [150.055603, 45.0], [168.065598, 48.0], [170.045502, 47.0], [190.889206, 29.0], [208.666306, 31.0], [287.343994, 35.0], [290.087585, 999.0], [305.047913, 90.0], [412.622894, 34.0], [902.897278, 35.0], [941.906189, 40.0], [968.196899, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 142.0183 Da; putative annotation: N/A; putative formula: C6H7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:3069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337846", "EXTRACTSCAN": "16307", "SCANS": "16307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5903100000-f63dbd3518eef9e2fbbe"}, "peaks": [[52.174, 22.0], [57.717701, 26.0], [58.5672, 24.0], [59.013199, 265.0], [61.166599, 30.0], [71.013298, 388.0], [72.992699, 29.0], [73.028702, 43.0], [83.013298, 52.0], [83.049698, 264.0], [85.029099, 219.0], [87.008698, 51.0], [89.024101, 114.0], [93.034599, 196.0], [94.441902, 33.0], [95.013702, 39.0], [99.008598, 116.0], [101.024399, 197.0], [109.029503, 249.0], [111.045097, 229.0], [113.024696, 201.0], [116.928703, 33.0], [119.034798, 37.0], [121.029404, 454.0], [123.045197, 817.0], [137.024307, 59.0], [143.034607, 83.0], [155.035004, 201.0], [161.045395, 272.0], [179.0569, 67.0], [221.307007, 30.0], [323.097809, 999.0], [332.0224, 32.0], [423.130188, 79.0], [423.188812, 51.0], [447.150604, 333.0], [483.131897, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 519.5 Da; putative annotation: N/A; putative formula: C30H61N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.609000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086729:Polar_QEx_NEG_VAT_ob_1:scan:3878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337847", "EXTRACTSCAN": "16308", "SCANS": "16308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9800011070-fcf655e8f10d2b8b984d"}, "peaks": [[60.608898, 61.0], [68.3507, 60.0], [71.013298, 369.0], [72.238701, 58.0], [87.0084, 65.0], [89.024101, 392.0], [97.748703, 212.0], [97.871399, 61.0], [101.0243, 335.0], [107.255699, 63.0], [113.023903, 258.0], [119.034698, 200.0], [126.792603, 59.0], [131.033997, 57.0], [132.485901, 63.0], [143.034897, 67.0], [179.055893, 80.0], [211.061096, 66.0], [269.193909, 62.0], [405.765411, 69.0], [536.504517, 229.0], [644.896118, 67.0], [698.553772, 77.0], [766.514709, 71.0], [860.607727, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040\"\" (delta mass: 4.4035 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S075:scan:4772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337848", "EXTRACTSCAN": "16309", "SCANS": "16309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0309000000-701a3b6763a34db21249"}, "peaks": [[112.053497, 92.0], [161.048492, 165.0], [171.072495, 114.0], [175.024994, 460.0], [339.080688, 80.0], [339.101013, 320.0], [341.0047, 321.0], [341.068604, 241.0], [341.106415, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-6-carbonitrile (delta mass: 162.0489 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:2120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337849", "EXTRACTSCAN": "16310", "SCANS": "16310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0903000000-28d7aa5410c36be3e35d"}, "peaks": [[81.009499, 12.0], [98.012299, 14.0], [99.020103, 91.0], [139.026093, 11.0], [140.034103, 131.0], [141.041901, 999.0], [303.094788, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 10.0464 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_MOCK_24HRS_C_LIPID_024_NEG_24Jun16_Legolas_HSS-T3_A925:scan:417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337850", "EXTRACTSCAN": "16311", "SCANS": "16311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0900000000-1a0ba61c8d3ed12728d2"}, "peaks": [[81.082298, 66.0], [113.025597, 86.0], [116.122803, 106.0], [121.138397, 93.0], [123.077202, 87.0], [124.070099, 58.0], [126.099701, 76.0], [129.154404, 59.0], [138.078796, 113.0], [140.113007, 74.0], [151.180893, 530.0], [153.136902, 75.0], [163.095596, 180.0], [165.177505, 128.0], [179.177399, 995.0], [180.166397, 243.0], [181.030899, 249.0], [195.120804, 358.0], [196.173004, 999.0], [197.150497, 455.0], [205.079102, 243.0], [208.113297, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vanillic acid (delta mass: 172.0365 Da; putative annotation: N/A; putative formula: C7H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ra.ac._1-F,5_01_16835:scan:648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337851", "EXTRACTSCAN": "16312", "SCANS": "16312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v6r-4930000000-97edf1f464fa35e4c976"}, "peaks": [[48.2374, 187.0], [52.525902, 219.0], [53.800999, 107.0], [56.395901, 118.0], [62.390598, 176.0], [63.803699, 171.0], [63.830898, 128.0], [64.206398, 160.0], [70.5989, 107.0], [70.721298, 139.0], [74.0289, 155.0], [77.311699, 139.0], [80.306602, 112.0], [82.564796, 128.0], [108.0224, 337.0], [109.025101, 219.0], [123.048302, 230.0], [124.036301, 256.0], [127.0439, 433.0], [138.746094, 112.0], [152.010193, 999.0], [153.016296, 385.0], [162.662796, 182.0], [167.0327, 903.0], [193.820908, 171.0], [194.987396, 176.0], [196.061996, 118.0], [209.088501, 192.0], [223.0383, 283.0], [226.796005, 171.0], [227.766006, 224.0], [243.1689, 198.0], [249.086502, 214.0], [255.280502, 160.0], [275.049011, 251.0], [278.959412, 182.0], [286.740814, 107.0], [319.026886, 123.0], [338.304413, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 43.0273 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ga.mo._SPIL_1-A,4_01_18273:scan:1063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337852", "EXTRACTSCAN": "16313", "SCANS": "16313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-30a587289fe52a2b1b53"}, "peaks": [[133.878998, 10.0], [209.059692, 14.0], [209.832596, 12.0], [209.888702, 13.0], [210.0336, 999.0], [211.036896, 112.0], [223.045197, 44.0], [224.044403, 19.0], [238.029907, 24.0], [239.024002, 26.0], [251.042496, 21.0], [253.052704, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 426.0655 Da; putative annotation: N/A; putative formula: C15H22O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1261.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:11011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337853", "EXTRACTSCAN": "16314", "SCANS": "16314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2250110090-939996ff815b33321e4f"}, "peaks": [[92.219299, 174.0], [92.835297, 34.0], [92.8405, 41.0], [94.231598, 22.0], [121.476303, 25.0], [139.3237, 26.0], [145.939606, 25.0], [152.994507, 65.0], [159.3078, 21.0], [159.414093, 27.0], [165.903595, 32.0], [173.891907, 36.0], [173.909195, 31.0], [222.999603, 67.0], [241.009094, 228.0], [255.229706, 115.0], [281.246002, 238.0], [297.035889, 41.0], [417.237396, 141.0], [579.286926, 139.0], [597.296875, 25.0], [833.508606, 52.0], [834.514526, 41.0], [835.526306, 999.0], [851.562927, 29.0], [911.693726, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HOMOGENTISIC ACID (delta mass: 462.152 Da; putative annotation: N/A; putative formula: C23H26O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54RZM_BESC-56-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run658:scan:1083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337854", "EXTRACTSCAN": "16315", "SCANS": "16315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900001000-2a79cf200720f4c43229"}, "peaks": [[60.5644, 21.0], [67.018501, 20.0], [68.997597, 77.0], [71.013298, 71.0], [83.013298, 28.0], [93.0345, 110.0], [101.0242, 79.0], [108.021698, 311.0], [109.0299, 35.0], [113.0242, 41.0], [121.029503, 638.0], [122.0373, 53.0], [123.008904, 129.0], [123.045197, 999.0], [132.021194, 28.0], [150.031998, 113.0], [151.003494, 98.0], [152.011505, 155.0], [156.799194, 25.0], [162.032196, 30.0], [163.040207, 34.0], [167.034897, 350.0], [177.055099, 25.0], [178.027206, 214.0], [193.050797, 188.0], [236.656601, 22.0], [250.303497, 25.0], [296.054199, 38.0], [311.076996, 279.0], [361.09201, 80.0], [362.637299, 25.0], [415.105499, 24.0], [427.733093, 26.0], [435.132202, 127.0], [475.122009, 67.0], [505.135498, 179.0], [599.177185, 67.0], [629.187622, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 194.0578 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:3240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337855", "EXTRACTSCAN": "16316", "SCANS": "16316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rw-2901000000-6fecbcbc7ac50f75240a"}, "peaks": [[54.119301, 58.0], [59.012402, 67.0], [64.118103, 51.0], [68.996803, 98.0], [69.125099, 357.0], [69.129204, 119.0], [76.3685, 49.0], [85.270103, 56.0], [95.012497, 311.0], [96.778297, 157.0], [106.104599, 49.0], [107.928001, 50.0], [108.020203, 335.0], [109.027901, 65.0], [123.007301, 709.0], [123.043503, 146.0], [137.0224, 68.0], [138.030396, 169.0], [150.030807, 150.0], [153.054306, 66.0], [162.030701, 78.0], [166.997498, 346.0], [177.054703, 61.0], [178.025604, 179.0], [182.020706, 773.0], [193.0495, 633.0], [196.037506, 65.0], [197.044403, 999.0], [217.307602, 56.0], [271.37619, 53.0], [317.101898, 137.0], [347.112793, 71.0], [391.102112, 141.0], [391.196686, 234.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 87.9792 Da; putative annotation: N/A; putative formula: C2O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:2044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337856", "EXTRACTSCAN": "16317", "SCANS": "16317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ukl-0920000000-4a203498320b6fa8f7c5"}, "peaks": [[55.017502, 23.0], [59.012501, 50.0], [61.949501, 15.0], [61.965599, 15.0], [65.0019, 29.0], [70.466698, 37.0], [71.048897, 19.0], [78.957497, 17.0], [79.053802, 16.0], [83.049301, 18.0], [87.007401, 34.0], [91.0177, 39.0], [93.027496, 15.0], [93.033302, 52.0], [96.777802, 18.0], [104.625397, 16.0], [106.040901, 19.0], [108.020203, 187.0], [109.028198, 176.0], [110.036499, 33.0], [112.039001, 19.0], [121.027702, 60.0], [121.0644, 396.0], [123.043701, 354.0], [124.014702, 29.0], [125.022903, 19.0], [125.0588, 18.0], [135.007202, 19.0], [135.080399, 27.0], [136.015305, 27.0], [137.022995, 249.0], [138.030899, 626.0], [146.669403, 17.0], [151.038498, 45.0], [153.054398, 999.0], [153.067001, 35.0], [153.0905, 67.0], [154.3246, 19.0], [164.010498, 17.0], [165.054398, 150.0], [167.032501, 18.0], [179.033401, 25.0], [179.070099, 24.0], [181.049103, 33.0], [197.044601, 322.0], [197.080307, 95.0], [223.061096, 65.0], [224.188507, 15.0], [241.035004, 714.0], [241.071106, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 340.1519 Da; putative annotation: N/A; putative formula: C17H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G6:scan:1033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337857", "EXTRACTSCAN": "16318", "SCANS": "16318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0902000000-efbbf2473ecdc514a1b2"}, "peaks": [[50.271801, 22.0], [52.261902, 29.0], [56.915401, 27.0], [59.013401, 32.0], [71.013397, 65.0], [72.931602, 33.0], [83.532898, 30.0], [85.029297, 44.0], [87.371597, 37.0], [89.018799, 39.0], [92.542198, 29.0], [92.590698, 34.0], [101.024399, 54.0], [111.009399, 43.0], [113.0252, 52.0], [118.924797, 50.0], [121.030403, 32.0], [123.0093, 64.0], [127.004097, 40.0], [137.025208, 117.0], [138.032501, 74.0], [153.055603, 175.0], [180.079193, 693.0], [180.093796, 57.0], [181.014297, 207.0], [182.021896, 241.0], [183.029694, 157.0], [195.102707, 999.0], [196.038406, 46.0], [197.045593, 846.0], [203.349594, 33.0], [204.529907, 39.0], [225.041595, 64.0], [326.065308, 77.0], [341.087799, 758.0], [341.127014, 41.0], [345.980103, 36.0], [420.109985, 43.0], [537.196899, 419.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 180.1147 Da; putative annotation: N/A; putative formula: C11H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T3-2-E139_IR002_123:scan:2592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337858", "EXTRACTSCAN": "16319", "SCANS": "16319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9700000000-6ea29709e8fa3b805348"}, "peaks": [[59.012199, 999.0], [71.012199, 376.0], [85.028297, 264.0], [88.986397, 288.0], [89.022903, 434.0], [101.023102, 547.0], [111.006599, 377.0], [179.110596, 233.0], [180.042694, 436.0], [195.064606, 406.0], [471.095093, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside (delta mass: 114.0239 Da; putative annotation: N/A; putative formula: C5H7OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:3343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337859", "EXTRACTSCAN": "16320", "SCANS": "16320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9600000000-05bc28c5b3c2d22546b1"}, "peaks": [[59.009701, 14.0], [59.0126, 224.0], [71.012604, 259.0], [71.016602, 10.0], [73.028198, 116.0], [78.957703, 23.0], [85.028198, 75.0], [87.007401, 13.0], [89.023201, 999.0], [91.796204, 12.0], [91.801903, 17.0], [95.012703, 22.0], [96.9589, 16.0], [96.968399, 42.0], [99.0075, 826.0], [101.023201, 113.0], [113.0233, 405.0], [119.034103, 25.0], [131.033997, 196.0], [135.044495, 17.0], [143.034195, 12.0], [147.065994, 28.0], [149.044601, 576.0], [161.024002, 22.0], [161.044693, 152.0], [191.037796, 11.0], [191.055496, 258.0], [233.066101, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2(1H)-Quinolinone, 3,4-dihydro-4-hydroxy-3-methoxy-4-(4-methoxyphenyl)- (delta mass: 43.9925 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ3_neg_1:scan:2658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337860", "EXTRACTSCAN": "16321", "SCANS": "16321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-889c6a5ce2c5d2c4b79f"}, "peaks": [[99.924797, 20.0], [115.919998, 20.0], [116.927597, 67.0], [222.150101, 25.0], [224.165405, 196.0], [278.08609, 23.0], [280.101105, 27.0], [294.081085, 48.0], [296.095612, 204.0], [298.111298, 999.0], [324.092896, 27.0], [342.101898, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-DIHYDROXYPHENYLACETATE (delta mass: 206.0422 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337861", "EXTRACTSCAN": "16322", "SCANS": "16322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1900000000-112854ce518bfadb6476"}, "peaks": [[71.012398, 35.0], [83.012497, 174.0], [85.028099, 192.0], [85.064499, 102.0], [87.0075, 26.0], [91.017601, 68.0], [102.055099, 28.0], [107.048897, 36.0], [108.020302, 50.0], [110.023499, 113.0], [111.007401, 192.0], [113.059303, 90.0], [114.054703, 233.0], [115.002403, 18.0], [115.038696, 206.0], [115.057899, 83.0], [116.070396, 32.0], [123.0438, 349.0], [127.049301, 46.0], [128.033997, 90.0], [128.053299, 21.0], [129.018005, 166.0], [130.085907, 42.0], [131.070007, 20.0], [138.054504, 24.0], [143.033798, 68.0], [146.044601, 29.0], [147.029404, 23.0], [151.038803, 22.0], [152.010406, 63.0], [155.081207, 24.0], [157.0495, 37.0], [167.033905, 999.0], [173.008698, 72.0], [175.060196, 582.0], [191.018707, 30.0], [199.072098, 27.0], [205.097504, 35.0], [215.089706, 28.0], [221.056396, 18.0], [235.060806, 35.0], [257.095093, 46.0], [258.096497, 122.0], [281.11441, 35.0], [285.144897, 33.0], [311.088715, 35.0], [329.133606, 22.0], [341.051697, 24.0], [373.116394, 49.0], [373.162109, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 60.0098 Da; putative annotation: N/A; putative formula: C4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_G11:scan:612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337862", "EXTRACTSCAN": "16323", "SCANS": "16323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-7960000000-1753cb95cb99c9dfedd0"}, "peaks": [[52.108101, 178.0], [56.974998, 188.0], [57.0341, 176.0], [59.013302, 900.0], [67.071198, 165.0], [90.988403, 176.0], [91.228401, 185.0], [138.926804, 205.0], [141.091797, 221.0], [152.1082, 999.0], [170.119202, 849.0], [190.786804, 210.0], [211.1353, 257.0], [213.126099, 634.0], [229.145401, 244.0], [231.124207, 265.0], [273.135498, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 162.053 Da; putative annotation: Psicose; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:3471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337863", "EXTRACTSCAN": "16324", "SCANS": "16324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01sl-3964000000-cdd106775757887b611d"}, "peaks": [[51.023102, 52.0], [52.773499, 69.0], [62.198101, 62.0], [71.013496, 77.0], [74.644402, 82.0], [81.034401, 91.0], [82.176201, 93.0], [83.013603, 137.0], [84.7705, 70.0], [86.951599, 64.0], [97.029297, 82.0], [107.013702, 78.0], [123.008698, 103.0], [125.0243, 654.0], [149.0242, 101.0], [151.004105, 379.0], [165.018906, 135.0], [169.014603, 221.0], [193.014404, 326.0], [211.025208, 999.0], [223.023697, 135.0], [241.034393, 222.0], [331.067596, 918.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 486.1601 Da; putative annotation: Melezitose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337864", "EXTRACTSCAN": "16325", "SCANS": "16325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fes-9731000000-32bdc219ca02a241fb1c"}, "peaks": [[69.664497, 262.0], [71.013298, 316.0], [79.4086, 216.0], [89.023399, 999.0], [90.012901, 254.0], [93.063904, 240.0], [96.261398, 231.0], [101.023399, 622.0], [108.943703, 218.0], [113.023598, 347.0], [131.033997, 664.0], [149.045197, 330.0], [223.311401, 336.0], [270.307587, 280.0], [281.893799, 269.0], [398.472198, 325.0], [427.150696, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methylbutyl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside (delta mass: 102.0316 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T3-1-E239_IR002_181:scan:1809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337865", "EXTRACTSCAN": "16326", "SCANS": "16326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9310000000-c1f69ea7f47e5ec6d449"}, "peaks": [[50.5756, 19.0], [50.933102, 21.0], [51.066898, 22.0], [55.017399, 30.0], [57.032902, 49.0], [58.0042, 25.0], [59.012199, 491.0], [61.986401, 23.0], [69.033096, 29.0], [71.012199, 999.0], [73.027901, 312.0], [76.765503, 24.0], [83.012199, 54.0], [85.027901, 351.0], [87.007004, 250.0], [89.022903, 187.0], [95.012398, 33.0], [97.027901, 28.0], [99.007301, 132.0], [101.022797, 511.0], [111.007401, 30.0], [113.022903, 265.0], [125.022797, 43.0], [129.090103, 33.0], [161.044098, 146.0], [201.112595, 155.0], [220.765396, 28.0], [238.001205, 27.0], [256.697296, 31.0], [291.145111, 272.0], [324.528992, 31.0], [423.187195, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 442.2566 Da; putative annotation: N/A; putative formula: C23H38O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:11355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337866", "EXTRACTSCAN": "16327", "SCANS": "16327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9821010000-fb0b92199e3195d724ec"}, "peaks": [[53.601299, 67.0], [53.933998, 66.0], [54.466202, 62.0], [57.925098, 67.0], [59.012901, 999.0], [61.887901, 74.0], [67.565002, 74.0], [68.503304, 64.0], [71.013199, 318.0], [74.669098, 70.0], [78.958603, 96.0], [83.0495, 83.0], [85.029099, 116.0], [89.023903, 499.0], [91.913902, 126.0], [95.046303, 83.0], [98.834396, 85.0], [101.024002, 396.0], [112.985603, 165.0], [113.0243, 153.0], [119.034897, 246.0], [121.065804, 180.0], [121.070099, 89.0], [121.324097, 79.0], [125.024101, 105.0], [125.097099, 208.0], [131.034805, 230.0], [149.045593, 92.0], [153.153, 91.0], [169.014404, 108.0], [184.788193, 76.0], [185.118195, 154.0], [187.097305, 174.0], [191.056198, 321.0], [209.118607, 137.0], [230.497803, 75.0], [235.134399, 101.0], [253.093201, 320.0], [253.181305, 247.0], [309.207214, 412.0], [532.267822, 223.0], [572.003174, 94.0], [591.300415, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 132.0688 Da; putative annotation: N/A; putative formula: C8H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:3932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337867", "EXTRACTSCAN": "16328", "SCANS": "16328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-8910000000-a49792165e4e4cd4b2aa"}, "peaks": [[59.012798, 449.0], [71.012802, 854.0], [73.028397, 416.0], [85.028603, 253.0], [89.023399, 296.0], [99.007698, 197.0], [101.023399, 999.0], [113.023399, 625.0], [115.919601, 124.0], [116.927299, 159.0], [130.086304, 163.0], [133.004593, 140.0], [159.476105, 116.0], [161.044998, 204.0], [181.062103, 234.0], [219.401505, 134.0], [223.680099, 146.0], [241.119095, 243.0], [313.097809, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 66.1961 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project10_P1_A_51254c9f-ec22-4caa-9289-a92554db6978_L_020_Neg_24May18_Lola-WCSH7804:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337868", "EXTRACTSCAN": "16329", "SCANS": "16329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0690000000-764a24db4c406f70cd1d"}, "peaks": [[153.213699, 829.0], [165.239807, 371.0], [195.0215, 539.0], [235.244797, 999.0], [236.204605, 274.0], [237.240295, 460.0], [261.157196, 816.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-xylopyranosyl-(1->4)-6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-1-O-((2.beta.,3.beta.,5.Xi.,6.beta.,9.Xi.)-3-(.beta.-D-glucopyranosyloxy)-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl)-.alpha.-L-arabinopyranose (delta mass: 46.0309 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1253.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G4_GG4_01_8439:scan:378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337869", "EXTRACTSCAN": "16330", "SCANS": "16330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-1491404000-b9efcfd22b548aaaa559"}, "peaks": [[85.027802, 95.0], [89.0215, 76.0], [97.031197, 15.0], [99.005997, 63.0], [99.046898, 16.0], [101.023102, 30.0], [111.047699, 18.0], [113.022202, 249.0], [119.035301, 41.0], [125.023201, 35.0], [127.040497, 28.0], [129.014801, 46.0], [131.033096, 289.0], [143.031494, 219.0], [145.051895, 52.0], [145.717499, 23.0], [149.042801, 46.0], [191.046997, 34.0], [205.069305, 261.0], [227.002197, 24.0], [263.0755, 293.0], [277.088013, 35.0], [321.086792, 35.0], [323.095306, 120.0], [337.112701, 302.0], [347.099213, 30.0], [409.131409, 152.0], [457.334808, 22.0], [469.157104, 774.0], [470.160706, 72.0], [483.172485, 31.0], [484.168213, 16.0], [487.3367, 19.0], [503.338806, 22.0], [503.372803, 24.0], [541.178406, 77.0], [549.043579, 16.0], [556.704895, 16.0], [559.765198, 15.0], [649.388916, 61.0], [650.419922, 19.0], [651.4151, 20.0], [665.393311, 869.0], [666.397217, 149.0], [667.400879, 19.0], [1205.609497, 31.0], [1206.609253, 72.0], [1207.574829, 999.0], [1208.581299, 404.0], [1209.584473, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 146.0682 Da; putative annotation: N/A; putative formula: C7H15O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:5593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337870", "EXTRACTSCAN": "16331", "SCANS": "16331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9700000000-9d584b304c425d18e63e"}, "peaks": [[58.029301, 106.0], [58.029598, 113.0], [59.013199, 153.0], [59.013401, 219.0], [59.013599, 192.0], [59.013802, 116.0], [71.012703, 104.0], [71.013, 343.0], [71.013298, 669.0], [71.013603, 999.0], [71.013802, 942.0], [71.014099, 590.0], [71.014397, 265.0], [72.992996, 126.0], [74.024597, 118.0], [78.959, 125.0], [84.045303, 163.0], [84.045601, 183.0], [84.045998, 126.0], [85.028999, 106.0], [85.029297, 169.0], [85.029701, 180.0], [85.030098, 121.0], [89.024002, 197.0], [89.024399, 291.0], [89.024803, 267.0], [89.0252, 166.0], [101.023399, 220.0], [101.023903, 387.0], [101.024399, 517.0], [101.024902, 413.0], [101.025398, 243.0], [113.023903, 113.0], [113.024399, 138.0], [113.025002, 103.0], [119.035103, 131.0], [127.050301, 149.0], [127.051003, 236.0], [127.051697, 244.0], [127.052299, 160.0], [145.059692, 149.0], [145.060501, 358.0], [145.061401, 584.0], [145.062195, 661.0], [145.063004, 461.0], [145.063904, 246.0], [179.054794, 120.0], [179.055893, 183.0], [179.057098, 175.0], [179.058197, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 216.0795 Da; putative annotation: N/A; putative formula: C6H12N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337871", "EXTRACTSCAN": "16332", "SCANS": "16332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9810000000-f68697acd5f7b11f2aa6"}, "peaks": [[59.012901, 630.0], [59.020302, 234.0], [62.7878, 214.0], [69.554398, 208.0], [71.012604, 361.0], [72.992104, 784.0], [73.028503, 999.0], [75.007698, 392.0], [77.539101, 213.0], [81.033897, 269.0], [83.013, 382.0], [83.0495, 292.0], [85.028397, 379.0], [86.338097, 208.0], [87.007797, 810.0], [87.043999, 276.0], [89.023499, 244.0], [95.049202, 274.0], [97.028503, 468.0], [99.007599, 585.0], [99.0438, 291.0], [101.023399, 718.0], [107.049004, 309.0], [111.007599, 271.0], [111.044098, 483.0], [113.023598, 288.0], [115.919403, 287.0], [116.927803, 296.0], [123.043701, 523.0], [125.023598, 293.0], [125.060204, 370.0], [125.872101, 242.0], [127.038803, 508.0], [133.065308, 280.0], [137.060196, 411.0], [139.039001, 392.0], [149.059601, 264.0], [151.075195, 230.0], [153.054993, 318.0], [160.841705, 612.0], [162.838104, 391.0], [167.0336, 282.0], [191.072205, 221.0], [193.087402, 264.0], [215.073395, 238.0], [222.015106, 427.0], [222.040298, 466.0], [223.098404, 230.0], [328.815887, 264.0], [557.207703, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 105.0429 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-82_NEG:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337872", "EXTRACTSCAN": "16333", "SCANS": "16333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0925000000-350ff6f802ca24242878"}, "peaks": [[113.0243, 42.0], [119.035103, 40.0], [131.034607, 20.0], [133.051102, 12.0], [143.034805, 93.0], [149.044998, 17.0], [161.046295, 999.0], [179.055405, 481.0], [221.067307, 163.0], [263.075287, 190.0], [281.088104, 165.0], [305.089386, 18.0], [323.098114, 55.0], [341.110413, 957.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 600.1509 Da; putative annotation: N/A; putative formula: C28H29N2O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337873", "EXTRACTSCAN": "16334", "SCANS": "16334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4910000000-8ddce6715317b9883ab7"}, "peaks": [[59.012501, 353.0], [61.9869, 59.0], [65.348503, 54.0], [71.012398, 632.0], [72.104401, 54.0], [73.027901, 155.0], [75.157402, 62.0], [75.249603, 60.0], [85.028099, 127.0], [87.007103, 92.0], [87.862396, 59.0], [89.023003, 802.0], [91.797897, 107.0], [96.958298, 103.0], [96.967903, 78.0], [99.0075, 66.0], [101.023003, 620.0], [110.211899, 56.0], [112.976898, 97.0], [112.9842, 999.0], [113.023102, 618.0], [119.033897, 371.0], [125.022797, 161.0], [127.0, 222.0], [131.033905, 143.0], [139.000107, 471.0], [141.016098, 270.0], [143.033295, 131.0], [146.977097, 71.0], [153.015396, 150.0], [161.044098, 226.0], [179.055099, 532.0], [181.904007, 58.0], [184.414505, 59.0], [187.022095, 135.0], [207.908401, 56.0], [221.065399, 547.0], [239.952103, 57.0], [243.048599, 286.0], [289.05249, 188.0], [300.439209, 64.0], [300.691986, 64.0], [383.118805, 374.0], [405.100891, 92.0], [503.28009, 58.0], [545.173218, 151.0], [588.936279, 97.0], [670.146118, 70.0], [717.45282, 60.0], [737.086426, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 132.1362 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:10679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337874", "EXTRACTSCAN": "16335", "SCANS": "16335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001d-7930000000-1d28d852b55678ddb7a2"}, "peaks": [[51.373199, 95.0], [52.2052, 89.0], [56.140499, 108.0], [56.744598, 100.0], [58.486698, 95.0], [59.622002, 93.0], [59.779301, 103.0], [71.508202, 129.0], [71.795097, 108.0], [74.332199, 131.0], [74.952797, 105.0], [80.593102, 113.0], [83.049698, 349.0], [86.905998, 102.0], [86.995796, 109.0], [91.9142, 122.0], [94.140602, 113.0], [99.999298, 113.0], [101.353401, 111.0], [101.4105, 105.0], [101.6035, 113.0], [112.8368, 113.0], [119.050201, 158.0], [122.510002, 114.0], [135.6315, 130.0], [143.107605, 635.0], [189.091995, 999.0], [193.905106, 148.0], [195.356506, 139.0], [219.563995, 118.0], [222.0784, 112.0], [230.1987, 131.0], [231.160599, 196.0], [295.134399, 400.0], [335.270905, 119.0], [368.1828, 164.0], [426.993195, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 294.2151 Da; putative annotation: N/A; putative formula: C10H22N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_20:scan:6470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337875", "EXTRACTSCAN": "16336", "SCANS": "16336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090100000-8455a411efc2d54cf5df"}, "peaks": [[255.226105, 297.0], [255.228607, 971.0], [255.228607, 999.0], [256.105011, 609.0], [256.232208, 602.0], [256.272888, 461.0], [452.277588, 723.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 470.0839 Da; putative annotation: N/A; putative formula: C17H19N4O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:9397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337876", "EXTRACTSCAN": "16337", "SCANS": "16337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0109400000-67e98e22788488fabbec"}, "peaks": [[58.549801, 16.0], [59.4189, 13.0], [62.045502, 12.0], [71.475098, 12.0], [101.333702, 14.0], [103.080803, 14.0], [120.363602, 13.0], [144.434601, 17.0], [151.003601, 79.0], [178.991898, 14.0], [178.998306, 86.0], [187.448898, 16.0], [212.143295, 14.0], [255.030197, 35.0], [271.024994, 68.0], [300.013611, 11.0], [300.027496, 953.0], [301.035004, 999.0], [302.038696, 155.0], [310.212311, 17.0], [323.01709, 90.0], [363.219208, 19.0], [447.092987, 876.0], [448.096588, 210.0], [464.817505, 16.0], [505.22821, 16.0], [568.34259, 19.0], [634.771912, 17.0], [663.247009, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 810.2697 Da; putative annotation: N/A; putative formula: C49H48O5P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B6:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337877", "EXTRACTSCAN": "16338", "SCANS": "16338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9500000000-648d19094d680fb00455"}, "peaks": [[57.5172, 47.0], [59.014301, 65.0], [64.129402, 53.0], [64.402199, 48.0], [67.668701, 68.0], [71.014099, 107.0], [72.993202, 89.0], [73.0298, 93.0], [76.4123, 64.0], [77.620003, 58.0], [85.029701, 56.0], [87.009201, 51.0], [89.024399, 62.0], [96.960503, 999.0], [101.024597, 70.0], [103.004601, 62.0], [113.025002, 232.0], [122.208298, 47.0], [125.025299, 165.0], [125.7976, 46.0], [131.035904, 91.0], [166.138, 54.0], [175.025696, 78.0], [193.035995, 510.0], [247.839905, 56.0], [337.078888, 91.0], [355.600403, 59.0], [517.142212, 104.0], [629.000793, 54.0], [841.253479, 106.0], [1003.304382, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eugenitol (delta mass: 163.9956 Da; putative annotation: N/A; putative formula: C4H4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:6544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337878", "EXTRACTSCAN": "16339", "SCANS": "16339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3971000000-5ee593bda7d466dd398e"}, "peaks": [[58.313702, 74.0], [59.012901, 64.0], [65.348999, 63.0], [73.028702, 85.0], [79.841003, 69.0], [80.647301, 73.0], [82.965599, 74.0], [88.9618, 71.0], [91.912804, 143.0], [93.051399, 88.0], [104.982597, 75.0], [112.985001, 74.0], [117.019302, 89.0], [119.049896, 118.0], [121.028801, 77.0], [123.709602, 77.0], [125.0242, 113.0], [129.693604, 73.0], [149.060501, 89.0], [163.0401, 268.0], [164.011902, 105.0], [169.014603, 129.0], [177.020706, 116.0], [177.055496, 184.0], [178.998901, 93.0], [179.283997, 74.0], [179.923203, 81.0], [191.035507, 95.0], [205.050598, 999.0], [206.053894, 194.0], [219.624603, 82.0], [248.822601, 97.0], [249.040604, 239.0], [251.018997, 85.0], [325.055511, 151.0], [339.691589, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 178.0496 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337879", "EXTRACTSCAN": "16340", "SCANS": "16340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9502000000-e976484fda3ac7e9d0fc"}, "peaks": [[51.148102, 76.0], [55.013199, 96.0], [59.012798, 622.0], [68.701897, 75.0], [71.012802, 485.0], [71.6707, 84.0], [72.992203, 125.0], [73.028397, 253.0], [74.410896, 76.0], [78.958099, 528.0], [79.956398, 90.0], [80.964104, 291.0], [81.808601, 93.0], [83.012901, 99.0], [83.049202, 88.0], [85.028397, 225.0], [87.007797, 219.0], [89.023399, 406.0], [94.483002, 86.0], [96.008301, 92.0], [96.959099, 478.0], [96.968498, 257.0], [97.028, 93.0], [99.007599, 153.0], [100.854599, 81.0], [101.023399, 461.0], [108.207001, 76.0], [111.007599, 84.0], [113.023499, 403.0], [114.026703, 85.0], [115.039101, 78.0], [124.039398, 102.0], [127.0392, 105.0], [130.049896, 74.0], [131.033798, 75.0], [135.080795, 102.0], [143.034103, 133.0], [161.044907, 172.0], [163.060394, 187.0], [168.108597, 86.0], [191.070999, 106.0], [193.071503, 487.0], [194.074203, 77.0], [210.556503, 142.0], [291.133911, 100.0], [325.114502, 999.0], [326.117615, 119.0], [370.080414, 169.0], [371.062408, 167.0], [371.095398, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 178.0634 Da; putative annotation: N/A; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:1648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337880", "EXTRACTSCAN": "16341", "SCANS": "16341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5900000000-f5d0aa8fa5c98b656cbb"}, "peaks": [[57.034, 100.0], [57.034401, 82.0], [59.013, 87.0], [59.0135, 103.0], [71.012398, 186.0], [71.012901, 325.0], [71.013496, 434.0], [71.014099, 348.0], [71.014603, 203.0], [72.992104, 84.0], [72.992699, 124.0], [72.993301, 112.0], [75.007004, 179.0], [75.007599, 360.0], [75.008202, 549.0], [75.008797, 531.0], [75.009399, 334.0], [75.010101, 150.0], [85.028503, 87.0], [85.029198, 126.0], [85.0299, 111.0], [87.007698, 107.0], [87.008499, 163.0], [87.0093, 161.0], [87.010002, 102.0], [93.033798, 97.0], [93.034698, 110.0], [121.0261, 151.0], [121.027397, 342.0], [121.028603, 550.0], [121.0299, 605.0], [121.031197, 413.0], [121.032402, 214.0], [129.0177, 83.0], [129.019104, 105.0], [136.051804, 119.0], [136.053299, 142.0], [136.054794, 103.0], [177.033096, 108.0], [177.035294, 352.0], [177.037506, 678.0], [177.039795, 999.0], [177.042007, 919.0], [177.044205, 571.0], [177.046494, 248.0], [195.046005, 203.0], [195.048492, 349.0], [195.051102, 447.0], [195.053696, 342.0], [195.056305, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 135.8956 Da; putative annotation: N/A; putative formula: CP4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_85_T10_NEG:scan:5649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337881", "EXTRACTSCAN": "16342", "SCANS": "16342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9420000000-3ce3258074985f8a3e74"}, "peaks": [[58.0056, 162.0], [59.012402, 219.0], [59.012798, 416.0], [59.013199, 597.0], [59.013699, 518.0], [59.014099, 312.0], [71.012199, 284.0], [71.012703, 565.0], [71.013298, 846.0], [71.013901, 784.0], [71.014397, 488.0], [71.014999, 215.0], [72.9925, 222.0], [72.993103, 231.0], [78.957497, 310.0], [78.958199, 538.0], [78.9589, 699.0], [78.959503, 540.0], [78.960197, 315.0], [85.029099, 174.0], [85.0298, 190.0], [89.023003, 389.0], [89.023804, 662.0], [89.024597, 818.0], [89.025398, 604.0], [89.026199, 339.0], [101.022598, 196.0], [101.023499, 339.0], [101.024498, 431.0], [101.025497, 325.0], [101.026398, 184.0], [113.023804, 181.0], [113.025002, 202.0], [119.033997, 234.0], [119.035301, 270.0], [119.036499, 187.0], [121.991302, 192.0], [121.992599, 190.0], [167.044098, 158.0], [198.930801, 270.0], [198.933502, 491.0], [198.936096, 673.0], [198.938797, 554.0], [198.941498, 333.0], [224.909393, 427.0], [224.912598, 751.0], [224.915802, 999.0], [224.919006, 799.0], [224.922195, 474.0], [224.9254, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 386.1369 Da; putative annotation: N/A; putative formula: C14H30N2O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_C8:scan:788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337882", "EXTRACTSCAN": "16343", "SCANS": "16343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9404000000-7df8da0b7ea92e0558d6"}, "peaks": [[54.656101, 105.0], [59.0131, 720.0], [71.013298, 507.0], [76.750999, 117.0], [89.0242, 999.0], [94.5168, 125.0], [95.818802, 114.0], [96.423103, 127.0], [101.024101, 376.0], [119.034897, 311.0], [128.848999, 117.0], [142.046906, 128.0], [147.539398, 121.0], [174.2108, 119.0], [181.054398, 152.0], [223.062195, 228.0], [339.087799, 175.0], [355.082214, 256.0], [370.103912, 266.0], [385.127686, 746.0], [403.142212, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 208.0596 Da; putative annotation: N/A; putative formula: C8H8N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:4_Col_0h:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337883", "EXTRACTSCAN": "16344", "SCANS": "16344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0900000000-af965f6f5dce711b6377"}, "peaks": [[51.9249, 25.0], [53.486099, 23.0], [54.18, 24.0], [58.788502, 31.0], [59.456902, 28.0], [95.012901, 83.0], [96.5867, 27.0], [105.162697, 25.0], [107.108299, 27.0], [120.035301, 28.0], [120.976997, 26.0], [122.586899, 27.0], [123.007698, 509.0], [130.3853, 25.0], [138.031799, 400.0], [153.055206, 226.0], [159.439102, 26.0], [166.998306, 69.0], [182.0215, 342.0], [182.504105, 27.0], [197.045303, 999.0], [197.746094, 27.0], [217.112503, 29.0], [295.866089, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 293.1602 Da; putative annotation: N/A; putative formula: C20H23NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337884", "EXTRACTSCAN": "16345", "SCANS": "16345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mo-3950000000-9040d1014bde728f67e7"}, "peaks": [[51.577702, 36.0], [56.225899, 38.0], [56.993301, 32.0], [59.0126, 34.0], [60.621799, 34.0], [66.563698, 33.0], [70.583504, 30.0], [74.023598, 136.0], [75.007797, 61.0], [81.899002, 36.0], [85.028297, 180.0], [86.559898, 38.0], [99.007698, 79.0], [111.0075, 61.0], [111.105904, 33.0], [115.075401, 604.0], [129.018295, 434.0], [133.373901, 33.0], [159.028793, 188.0], [172.097, 295.0], [177.039597, 250.0], [195.049896, 59.0], [216.078003, 105.0], [293.123901, 999.0], [488.212494, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 342.1676 Da; putative annotation: N/A; putative formula: C17H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337885", "EXTRACTSCAN": "16346", "SCANS": "16346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-6930200000-f6ddf448f93f88e61b99"}, "peaks": [[57.034, 71.0], [58.193501, 79.0], [59.012798, 285.0], [59.7645, 77.0], [59.946999, 87.0], [66.251999, 85.0], [71.012802, 186.0], [71.4608, 81.0], [72.557297, 100.0], [73.028297, 247.0], [85.652199, 74.0], [89.0233, 226.0], [97.028397, 126.0], [97.0476, 115.0], [101.0233, 999.0], [103.038902, 97.0], [111.052696, 92.0], [113.023003, 125.0], [119.033997, 160.0], [143.033798, 264.0], [149.0961, 157.0], [161.044495, 363.0], [163.060196, 236.0], [205.070496, 202.0], [215.860703, 252.0], [247.081207, 390.0], [303.505615, 178.0], [418.289215, 82.0], [475.218109, 493.0], [479.990906, 90.0], [520.845276, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 342.204 Da; putative annotation: N/A; putative formula: C18H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337886", "EXTRACTSCAN": "16347", "SCANS": "16347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4889110000-9cd952a78f4addba7931"}, "peaks": [[56.160099, 70.0], [59.012798, 100.0], [63.107601, 62.0], [63.366001, 68.0], [64.528397, 90.0], [71.012901, 129.0], [83.012604, 113.0], [86.046204, 85.0], [89.023201, 136.0], [101.023399, 113.0], [113.023201, 245.0], [113.059601, 288.0], [115.075302, 262.0], [118.348701, 74.0], [119.033798, 106.0], [128.025604, 81.0], [133.101303, 157.0], [134.666702, 68.0], [143.932297, 78.0], [227.301498, 84.0], [242.139297, 136.0], [243.122894, 999.0], [243.135406, 99.0], [244.876999, 83.0], [280.688812, 83.0], [303.497498, 152.0], [303.5177, 71.0], [323.098114, 314.0], [327.070709, 81.0], [341.108093, 926.0], [439.180908, 203.0], [444.2435, 78.0], [543.796997, 99.0], [543.85083, 83.0], [620.880127, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 178.026 Da; putative annotation: N/A; putative formula: C3H7N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337887", "EXTRACTSCAN": "16348", "SCANS": "16348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-9377e5ba71b3e51f0a32"}, "peaks": [[59.013699, 52.0], [59.809399, 20.0], [64.339897, 24.0], [65.650597, 24.0], [71.013603, 30.0], [75.0084, 30.0], [76.368797, 26.0], [85.029297, 130.0], [95.013199, 30.0], [99.009003, 34.0], [103.0037, 38.0], [113.0243, 303.0], [175.025604, 78.0], [177.019196, 999.0], [177.055206, 260.0], [202.614807, 25.0], [215.807693, 23.0], [221.5802, 26.0], [285.146393, 74.0], [335.653015, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 196.1467 Da; putative annotation: N/A; putative formula: C12H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_95NEG:scan:5466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337888", "EXTRACTSCAN": "16349", "SCANS": "16349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5928000000-a886c964e03ddae49b4e"}, "peaks": [[71.013802, 68.0], [72.993401, 108.0], [73.317001, 22.0], [75.008904, 52.0], [81.343803, 25.0], [82.057198, 20.0], [83.831703, 20.0], [85.0298, 148.0], [87.009102, 53.0], [95.014, 35.0], [95.570801, 23.0], [96.960602, 38.0], [98.206299, 21.0], [99.009003, 24.0], [101.024696, 91.0], [101.775299, 26.0], [103.003899, 40.0], [113.025002, 321.0], [116.9291, 26.0], [121.5336, 21.0], [131.035004, 72.0], [149.873795, 26.0], [166.785797, 23.0], [168.703094, 23.0], [169.160294, 28.0], [175.025604, 52.0], [179.394608, 21.0], [190.666, 29.0], [193.028107, 26.0], [193.036697, 305.0], [213.151306, 200.0], [226.479706, 28.0], [234.121902, 24.0], [253.218597, 26.0], [263.745605, 25.0], [348.266388, 22.0], [389.18399, 999.0], [389.250488, 47.0], [389.277588, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Di-(2-ethylhexyl) trimellitate (delta mass: 208.0776 Da; putative annotation: N/A; putative formula: C8H18O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D19_NEG:scan:261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337889", "EXTRACTSCAN": "16350", "SCANS": "16350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0036-1391504000-f0d21654f1cd388d8533"}, "peaks": [[79.956802, 11.0], [96.9561, 11.0], [96.959503, 201.0], [105.033897, 13.0], [120.020897, 24.0], [121.028801, 358.0], [127.112099, 94.0], [129.127701, 15.0], [134.036407, 10.0], [149.023499, 69.0], [172.051697, 13.0], [177.0186, 42.0], [207.068604, 270.0], [209.084396, 146.0], [215.143295, 34.0], [231.138306, 26.0], [233.153793, 11.0], [259.132904, 123.0], [262.156403, 136.0], [263.163788, 32.0], [277.143402, 537.0], [290.151215, 253.0], [291.159302, 11.0], [345.278687, 14.0], [361.273499, 22.0], [389.268097, 288.0], [433.257599, 999.0], [641.333984, 810.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 131.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:10227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337890", "EXTRACTSCAN": "16351", "SCANS": "16351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0931000000-50ac7a8c688b1d20d42a"}, "peaks": [[57.9758, 48.0], [59.0145, 22.0], [72.992996, 43.0], [79.957703, 34.0], [85.029198, 30.0], [89.024498, 20.0], [101.024002, 29.0], [103.005798, 26.0], [113.024101, 150.0], [116.0504, 17.0], [118.981903, 33.0], [131.034897, 124.0], [133.013306, 22.0], [157.013702, 35.0], [160.041107, 85.0], [163.022995, 21.0], [166.054001, 18.0], [169.0858, 19.0], [175.024597, 201.0], [192.419205, 34.0], [193.035294, 999.0], [194.037994, 288.0], [195.040405, 69.0], [199.020996, 20.0], [253.121201, 23.0], [255.085999, 21.0], [269.118103, 30.0], [272.034607, 236.0], [273.040894, 36.0], [274.03891, 30.0], [275.106598, 28.0], [283.131805, 23.0], [295.129913, 274.0], [296.129486, 52.0], [303.024811, 18.0], [303.0625, 29.0], [309.137512, 42.0], [310.161987, 34.0], [310.993591, 18.0], [311.117615, 33.0], [311.150513, 24.0], [311.286591, 17.0], [312.002686, 53.0], [313.083313, 29.0], [313.162109, 24.0], [314.004486, 24.0], [314.17041, 25.0], [315.180695, 29.0], [320.096985, 19.0], [321.0383, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 85.0141 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_59NEG:scan:2591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337891", "EXTRACTSCAN": "16352", "SCANS": "16352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1920000000-fd1e1e1d9523fda94616"}, "peaks": [[70.197502, 97.0], [80.429497, 100.0], [82.6465, 97.0], [88.508202, 98.0], [99.009399, 104.0], [109.549103, 105.0], [116.578003, 106.0], [128.051605, 344.0], [131.038803, 122.0], [144.046997, 999.0], [145.317001, 107.0], [146.062698, 786.0], [190.052994, 869.0], [196.269196, 117.0], [211.5448, 127.0], [217.948303, 120.0], [224.049606, 105.0], [230.223404, 109.0], [232.863007, 104.0], [250.264999, 103.0], [258.040985, 133.0], [261.194489, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 830.3694 Da; putative annotation: N/A; putative formula: C60H50N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1023.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent3:scan:7115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337892", "EXTRACTSCAN": "16353", "SCANS": "16353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000051-6d411fe8e854114dd81b"}, "peaks": [[71.012299, 103.0], [72.991501, 281.0], [85.027901, 116.0], [87.007004, 60.0], [89.022903, 30.0], [95.707802, 38.0], [95.713699, 49.0], [99.0075, 24.0], [101.022697, 38.0], [103.0019, 56.0], [105.0177, 30.0], [107.821098, 24.0], [112.014999, 38.0], [112.9841, 28.0], [113.015701, 28.0], [113.023003, 371.0], [129.0177, 26.0], [131.0336, 43.0], [133.013199, 140.0], [153.015396, 43.0], [154.994904, 403.0], [162.209, 23.0], [166.994995, 28.0], [175.023804, 58.0], [193.034393, 328.0], [205.033997, 34.0], [215.014999, 26.0], [242.588501, 24.0], [271.006897, 65.0], [439.321198, 49.0], [695.807617, 24.0], [861.389771, 999.0], [862.392273, 32.0], [863.405273, 28.0], [873.392883, 64.0], [917.37793, 282.0], [979.41571, 64.0], [1023.396484, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 84.0208 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337893", "EXTRACTSCAN": "16354", "SCANS": "16354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bb-8290000000-be115ff87fe45922daf7"}, "peaks": [[52.796799, 82.0], [58.186001, 85.0], [59.012501, 660.0], [66.687401, 86.0], [70.473801, 253.0], [71.012299, 340.0], [73.028, 89.0], [80.963898, 208.0], [85.028198, 147.0], [89.023102, 156.0], [101.022903, 200.0], [115.038002, 118.0], [133.048798, 169.0], [141.606201, 93.0], [151.310806, 86.0], [171.677399, 82.0], [257.837402, 84.0], [276.878204, 903.0], [294.888092, 162.0], [295.1026, 999.0], [295.228607, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 496.3032 Da; putative annotation: N/A; putative formula: C27H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:12277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337894", "EXTRACTSCAN": "16355", "SCANS": "16355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-882e3ae1a29295c918a1"}, "peaks": [[52.601601, 72.0], [59.013, 399.0], [67.416397, 90.0], [71.0131, 624.0], [73.028801, 255.0], [73.0467, 84.0], [78.791801, 89.0], [83.741402, 77.0], [85.029099, 176.0], [85.172897, 105.0], [89.021698, 77.0], [89.023903, 601.0], [91.330498, 102.0], [91.912697, 164.0], [99.008301, 96.0], [101.024101, 457.0], [112.027603, 89.0], [112.985497, 999.0], [113.024399, 433.0], [124.2957, 91.0], [127.039803, 183.0], [131.034805, 246.0], [140.193405, 84.0], [143.258606, 108.0], [161.045395, 667.0], [175.420303, 91.0], [191.056595, 128.0], [192.280197, 97.0], [209.397903, 109.0], [215.129593, 95.0], [338.998108, 100.0], [369.01181, 117.0], [377.993103, 107.0], [429.646515, 112.0], [467.301605, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 136.037 Da; putative annotation: N/A; putative formula: C4H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337895", "EXTRACTSCAN": "16356", "SCANS": "16356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9510000000-198b9ebf90d80f327cd6"}, "peaks": [[59.013199, 148.0], [71.013298, 120.0], [73.0289, 17.0], [75.008301, 45.0], [78.958603, 326.0], [85.029099, 14.0], [88.0401, 999.0], [88.987801, 58.0], [89.024101, 341.0], [89.026901, 13.0], [89.043503, 14.0], [90.027397, 10.0], [91.9142, 14.0], [96.969398, 142.0], [101.0243, 189.0], [104.035103, 25.0], [110.985298, 33.0], [113.0243, 50.0], [114.019798, 11.0], [119.035004, 62.0], [122.888802, 11.0], [122.966003, 20.0], [124.007599, 25.0], [130.051102, 82.0], [131.035004, 73.0], [149.045502, 208.0], [150.048996, 15.0], [160.061401, 242.0], [161.065002, 15.0], [165.040207, 73.0], [171.776596, 10.0], [172.062195, 22.0], [176.026001, 11.0], [179.056198, 12.0], [184.0616, 17.0], [186.865204, 10.0], [189.0522, 18.0], [190.072296, 27.0], [195.051804, 23.0], [200.892197, 11.0], [202.071899, 28.0], [204.216293, 11.0], [212.532303, 11.0], [225.7117, 10.0], [239.077301, 33.0], [248.997406, 14.0], [250.092697, 55.0], [267.007812, 24.0], [273.373993, 12.0], [285.019196, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 603.5955 Da; putative annotation: N/A; putative formula: C40H77NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.652000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC29:scan:5123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337896", "EXTRACTSCAN": "16357", "SCANS": "16357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zc-9510001300-8ed6c61e570c0baa9bea"}, "peaks": [[59.012199, 612.0], [64.904999, 80.0], [65.262199, 82.0], [68.343903, 73.0], [71.012299, 413.0], [81.082298, 95.0], [88.051903, 91.0], [89.022797, 437.0], [91.902, 316.0], [91.907898, 374.0], [101.022903, 483.0], [112.984001, 536.0], [113.022598, 115.0], [119.0336, 121.0], [173.734406, 108.0], [176.398407, 82.0], [208.243805, 101.0], [208.384903, 102.0], [237.222305, 108.0], [339.339294, 89.0], [364.357391, 137.0], [554.103271, 126.0], [620.595825, 362.0], [782.65033, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 35.9772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:5279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337897", "EXTRACTSCAN": "16358", "SCANS": "16358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9600000000-838c0f5d78c8d6b68a3b"}, "peaks": [[34.968498, 999.0], [36.5093, 73.0], [36.965801, 85.0], [44.996498, 73.0], [59.011101, 424.0], [60.991199, 73.0], [71.011902, 170.0], [73.028702, 170.0], [73.829498, 73.0], [74.355797, 73.0], [81.0336, 73.0], [85.027496, 85.0], [87.010002, 73.0], [89.0233, 254.0], [97.029602, 170.0], [99.005402, 73.0], [101.023598, 339.0], [101.6716, 73.0], [105.014603, 73.0], [113.020699, 85.0], [115.040604, 85.0], [119.039101, 85.0], [125.023499, 73.0], [131.030807, 73.0], [143.030807, 170.0], [149.049393, 73.0], [161.042999, 555.0], [179.053406, 424.0], [214.062805, 73.0], [215.139496, 73.0], [221.062805, 85.0], [263.07959, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 514.3148 Da; putative annotation: N/A; putative formula: C28H50O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-16-Neg_01_5830:scan:2439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337898", "EXTRACTSCAN": "16359", "SCANS": "16359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0910112600-bafeef1ea22f04f76393"}, "peaks": [[101.023697, 144.0], [103.004303, 133.0], [113.0252, 270.0], [124.791298, 84.0], [131.036407, 137.0], [133.013306, 149.0], [161.044693, 84.0], [193.036301, 224.0], [194.038803, 109.0], [214.910904, 126.0], [299.23999, 61.0], [325.083099, 93.0], [463.160706, 98.0], [485.124695, 98.0], [500.187012, 128.0], [593.160583, 100.0], [639.32489, 86.0], [667.123291, 70.0], [669.252014, 58.0], [676.241821, 79.0], [680.571594, 56.0], [691.821228, 56.0], [707.32959, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 57.0582 Da; putative annotation: N/A; putative formula: C3H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_08:scan:813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337899", "EXTRACTSCAN": "16360", "SCANS": "16360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0900000000-5dfd6d285fc48b2b8ca7"}, "peaks": [[55.020199, 49.0], [59.0158, 154.0], [125.023903, 298.0], [126.026802, 150.0], [128.106705, 905.0], [156.103195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 370.2209 Da; putative annotation: N/A; putative formula: C19H35N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:BLANK-_1:scan:2566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337900", "EXTRACTSCAN": "16361", "SCANS": "16361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-0609000000-97208cbcb2e7f1c9c1fc"}, "peaks": [[119.050903, 45.0], [147.224106, 10.0], [170.005402, 33.0], [183.011703, 999.0], [184.016693, 45.0], [197.028107, 54.0], [225.060806, 13.0], [239.075699, 20.0], [297.153595, 60.0], [311.171692, 759.0], [312.172485, 43.0], [325.183289, 815.0], [326.187195, 61.0], [339.200989, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 132.0427 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-5-438-3-S_IR02_rerun_349:scan:4230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337901", "EXTRACTSCAN": "16362", "SCANS": "16362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4409000000-81ee8cbded8e49477d0c"}, "peaks": [[50.152401, 32.0], [52.839802, 38.0], [57.454899, 40.0], [70.854897, 47.0], [71.012497, 79.0], [72.991798, 49.0], [73.406303, 34.0], [79.102898, 35.0], [83.791603, 40.0], [89.022903, 158.0], [101.023201, 113.0], [163.060699, 51.0], [178.103104, 49.0], [181.071396, 325.0], [238.781693, 39.0], [313.114594, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-5-carboxamide (delta mass: 17.9844 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060050:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337902", "EXTRACTSCAN": "16363", "SCANS": "16363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-1900000000-bbe86da96a0e5047489a"}, "peaks": [[77.084999, 15.0], [87.029404, 166.0], [97.007004, 51.0], [115.0112, 87.0], [129.082108, 25.0], [130.768906, 16.0], [132.138, 13.0], [134.038696, 999.0], [143.019394, 14.0], [147.047897, 31.0], [149.143799, 11.0], [159.052994, 642.0], [160.030304, 33.0], [163.003693, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 223.2294 Da; putative annotation: N/A; putative formula: C15H29N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337903", "EXTRACTSCAN": "16364", "SCANS": "16364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f96-8391300000-4bd285a22fa742076a6b"}, "peaks": [[53.140099, 17.0], [55.0182, 34.0], [57.033798, 31.0], [59.0103, 34.0], [59.013199, 652.0], [59.5653, 20.0], [65.326401, 16.0], [70.541199, 18.0], [71.013397, 429.0], [72.045097, 19.0], [72.992599, 46.0], [73.028999, 65.0], [77.737396, 19.0], [78.307404, 19.0], [83.013397, 47.0], [85.029198, 297.0], [89.024101, 277.0], [98.060898, 45.0], [101.0243, 163.0], [109.029503, 85.0], [114.055702, 22.0], [116.8983, 20.0], [140.071899, 107.0], [149.596802, 19.0], [194.103195, 437.0], [225.807297, 21.0], [227.178406, 26.0], [227.201706, 999.0], [227.225006, 29.0], [240.2332, 890.0], [240.258408, 36.0], [255.232193, 26.0], [264.232788, 33.0], [280.048615, 22.0], [282.243988, 54.0], [294.247589, 32.0], [296.259705, 31.0], [298.274689, 31.0], [300.961792, 26.0], [310.060303, 25.0], [326.269501, 190.0], [386.291412, 56.0], [404.302612, 799.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 82.0287 Da; putative annotation: N/A; putative formula: C2H2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:3752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337904", "EXTRACTSCAN": "16365", "SCANS": "16365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066v-3503209700-507597cad2caef3c6013"}, "peaks": [[59.014099, 393.0], [71.013901, 58.0], [89.023499, 248.0], [101.025101, 236.0], [161.048004, 351.0], [179.052795, 574.0], [251.078094, 175.0], [341.108887, 762.0], [485.131287, 548.0], [503.158112, 62.0], [647.193115, 493.0], [665.20697, 999.0], [665.241089, 428.0], [707.217712, 883.0], [707.565491, 294.0], [717.360474, 74.0], [747.333679, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 17.9659 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098435_n:scan:121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337905", "EXTRACTSCAN": "16366", "SCANS": "16366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-7839000000-d776dee7af50de09a6e4"}, "peaks": [[56.8988, 21.0], [57.675201, 19.0], [59.0121, 107.0], [59.8461, 20.0], [69.032898, 24.0], [71.012299, 149.0], [72.991302, 35.0], [73.027702, 52.0], [75.007004, 102.0], [83.012299, 65.0], [85.027802, 34.0], [87.006897, 64.0], [89.022797, 130.0], [92.926201, 50.0], [94.923203, 50.0], [95.011703, 25.0], [97.027603, 93.0], [99.007301, 115.0], [99.043404, 26.0], [101.022797, 135.0], [105.017601, 97.0], [113.022697, 193.0], [115.036797, 20.0], [119.033401, 38.0], [125.022903, 41.0], [127.038101, 28.0], [129.0177, 46.0], [131.033096, 46.0], [141.018204, 111.0], [143.033401, 103.0], [143.0448, 137.0], [149.044205, 37.0], [155.032898, 37.0], [159.028305, 52.0], [161.044296, 95.0], [163.060699, 33.0], [177.039902, 30.0], [179.055099, 59.0], [182.401901, 24.0], [191.054504, 46.0], [194.030304, 24.0], [203.054993, 32.0], [205.988297, 28.0], [221.065704, 114.0], [222.890106, 50.0], [233.064102, 43.0], [245.066803, 327.0], [305.086395, 34.0], [323.098602, 419.0], [359.07489, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: 3-coumaric acid|3-(3-hydroxyphenyl)prop-2-enoic acid (delta mass: 14.4599 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S077:scan:6468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337906", "EXTRACTSCAN": "16367", "SCANS": "16367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-0900000000-998b6140469c3a04f5b5"}, "peaks": [[119.050697, 709.0], [121.026398, 315.0], [134.038101, 99.0], [135.046204, 232.0], [136.070801, 203.0], [163.041504, 999.0], [174.952698, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoetharine (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MOCK_7HRS_A_LIPID_132_NEG_19Apr16_Legolas_HSS-T3_A925:scan:654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337907", "EXTRACTSCAN": "16368", "SCANS": "16368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-0290000000-52526fb51b824c35b166"}, "peaks": [[151.191498, 376.0], [165.982101, 48.0], [176.080597, 160.0], [197.137802, 168.0], [217.163605, 300.0], [225.110504, 250.0], [238.145203, 999.0], [254.135803, 261.0], [270.352386, 54.0], [280.153992, 431.0], [283.027008, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 307.1156 Da; putative annotation: N/A; putative formula: C11H9N13O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:2689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337908", "EXTRACTSCAN": "16369", "SCANS": "16369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-2091570000-7feff807746d5fb7a4d5"}, "peaks": [[56.574299, 15.0], [56.5784, 30.0], [56.5825, 18.0], [59.014, 32.0], [72.993103, 26.0], [73.029404, 78.0], [75.008797, 19.0], [80.965302, 20.0], [87.009003, 31.0], [125.061401, 16.0], [137.060806, 15.0], [139.076401, 15.0], [151.076599, 15.0], [165.0923, 15.0], [202.078903, 999.0], [203.082596, 122.0], [205.088196, 20.0], [315.1586, 18.0], [329.140411, 16.0], [356.558105, 15.0], [357.136688, 21.0], [371.185394, 16.0], [389.157806, 20.0], [389.194702, 40.0], [401.125885, 15.0], [401.159698, 29.0], [403.139404, 15.0], [405.192505, 18.0], [415.178986, 17.0], [421.189209, 18.0], [421.220306, 27.0], [433.153015, 24.0], [433.185486, 50.0], [433.223389, 24.0], [447.202087, 20.0], [447.236206, 17.0], [463.194092, 29.0], [463.235992, 18.0], [465.174805, 45.0], [465.210907, 102.0], [465.247009, 33.0], [477.137085, 38.0], [477.174591, 62.0], [477.212189, 21.0], [483.639709, 15.0], [491.189697, 18.0], [491.228912, 21.0], [509.166199, 186.0], [509.200714, 461.0], [509.242096, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 126.0326 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337909", "EXTRACTSCAN": "16370", "SCANS": "16370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ms-9300000000-3b7083a9e118859abb5e"}, "peaks": [[55.018002, 111.0], [57.033798, 198.0], [59.013, 705.0], [61.987499, 37.0], [68.997704, 60.0], [69.033798, 140.0], [71.013199, 999.0], [72.016403, 51.0], [72.992401, 313.0], [73.028801, 227.0], [75.008003, 291.0], [78.958504, 278.0], [79.956802, 380.0], [80.964401, 37.0], [81.9524, 49.0], [83.0131, 49.0], [85.028999, 925.0], [87.008301, 397.0], [87.044701, 54.0], [89.023903, 130.0], [92.085297, 47.0], [95.013298, 61.0], [96.959801, 881.0], [97.029198, 107.0], [98.955704, 53.0], [99.008499, 270.0], [101.0242, 167.0], [103.0037, 62.0], [108.045403, 35.0], [110.024696, 762.0], [111.0084, 55.0], [113.024399, 594.0], [114.027298, 38.0], [114.951698, 63.0], [115.039902, 39.0], [116.070999, 34.0], [117.019203, 104.0], [123.008698, 52.0], [125.024597, 47.0], [128.035202, 58.0], [129.019196, 52.0], [132.917297, 43.0], [134.865204, 48.0], [143.035095, 364.0], [159.892502, 35.0], [175.024506, 51.0], [211.921097, 60.0], [240.051193, 41.0], [253.083298, 46.0], [319.068115, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rebaudioside B (delta mass: 162.0457 Da; putative annotation: N/A; putative formula: C7H7N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087951:DOM_Interlab-LCMS_Lab1_QC_mix_Neg_MS2:scan:1471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337910", "EXTRACTSCAN": "16371", "SCANS": "16371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0103201090-f1859998229941ae61db"}, "peaks": [[78.359001, 11.0], [85.028, 26.0], [89.023003, 41.0], [101.023102, 51.0], [109.568497, 14.0], [113.023201, 45.0], [125.023499, 14.0], [154.706894, 12.0], [206.358398, 14.0], [213.060806, 12.0], [214.798492, 12.0], [264.788086, 13.0], [307.369904, 15.0], [317.208893, 367.0], [318.058014, 16.0], [318.089111, 14.0], [413.228485, 112.0], [461.24881, 31.0], [479.260895, 109.0], [623.301208, 21.0], [641.310608, 167.0], [803.362793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 404.1479 Da; putative annotation: N/A; putative formula: C14H24N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:2572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337911", "EXTRACTSCAN": "16372", "SCANS": "16372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0941000000-7fce3d31cfca6e726ae2"}, "peaks": [[71.012901, 108.0], [93.0336, 270.0], [96.991997, 95.0], [108.020798, 93.0], [112.984398, 90.0], [119.049202, 841.0], [120.052498, 86.0], [121.028503, 199.0], [123.044296, 72.0], [131.049301, 281.0], [132.057205, 376.0], [133.065399, 116.0], [134.036697, 88.0], [135.044296, 200.0], [143.049393, 98.0], [145.028595, 204.0], [145.064499, 117.0], [147.044296, 185.0], [147.080597, 179.0], [151.0392, 72.0], [159.044403, 287.0], [160.051895, 77.0], [161.060104, 65.0], [163.039307, 999.0], [164.042999, 115.0], [175.076004, 92.0], [177.055099, 301.0], [178.061203, 72.0], [189.055206, 66.0], [191.070908, 178.0], [211.076202, 363.0], [223.076096, 147.0], [237.091904, 426.0], [238.097504, 126.0], [239.107605, 67.0], [253.087097, 145.0], [265.087097, 998.0], [266.090302, 204.0], [267.100891, 69.0], [311.092102, 83.0], [327.086212, 88.0], [327.123596, 197.0], [329.139191, 328.0], [330.14389, 66.0], [341.14151, 71.0], [349.2034, 72.0], [505.18631, 199.0], [506.189514, 93.0], [519.202515, 175.0], [520.205505, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 626.4764 Da; putative annotation: N/A; putative formula: C37H70O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.538000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337912", "EXTRACTSCAN": "16373", "SCANS": "16373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9770000000-fb67518cb5fd81778285"}, "peaks": [[56.562599, 75.0], [59.012699, 699.0], [60.479401, 68.0], [61.987301, 261.0], [68.994598, 162.0], [69.032997, 75.0], [71.012802, 290.0], [72.991997, 148.0], [73.028397, 281.0], [74.913101, 87.0], [85.028397, 235.0], [87.007698, 285.0], [87.044098, 106.0], [89.023399, 235.0], [94.933601, 82.0], [99.997704, 95.0], [101.023399, 272.0], [103.039101, 196.0], [112.984497, 182.0], [115.038902, 374.0], [119.033997, 128.0], [131.033997, 501.0], [143.034103, 556.0], [145.050201, 186.0], [163.060699, 401.0], [205.071106, 557.0], [222.384201, 172.0], [225.185593, 999.0], [226.188293, 208.0], [236.241699, 92.0], [253.217804, 464.0], [279.231415, 202.0], [316.483185, 87.0], [535.306091, 104.0], [554.524109, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 12.0156 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-rf:scan:3930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337913", "EXTRACTSCAN": "16374", "SCANS": "16374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-6900000000-30c26a55a4ba663416be"}, "peaks": [[57.031101, 856.0], [59.007198, 999.0], [61.986801, 999.0], [71.004402, 999.0], [85.000099, 856.0], [87.015099, 856.0], [89.019203, 856.0], [92.065498, 856.0], [97.027, 856.0], [101.016701, 856.0], [103.032501, 856.0], [113.018204, 999.0], [115.014, 856.0], [119.012199, 856.0], [133.053696, 856.0], [134.054092, 856.0], [144.109802, 856.0], [147.045105, 856.0], [159.891205, 856.0], [175.0242, 856.0], [177.021103, 856.0], [189.047607, 856.0], [205.114304, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 486.3364 Da; putative annotation: N/A; putative formula: C31H42N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.393000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098406_n:scan:1891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337914", "EXTRACTSCAN": "16375", "SCANS": "16375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07kr-9520010000-6018e15066ef69c029ca"}, "peaks": [[54.494099, 251.0], [59.012299, 694.0], [71.012299, 494.0], [74.773903, 311.0], [89.022903, 999.0], [96.957802, 308.0], [98.665802, 264.0], [112.9842, 391.0], [113.023003, 412.0], [117.639702, 283.0], [119.033699, 278.0], [129.413696, 296.0], [179.055893, 390.0], [209.079605, 324.0], [265.148712, 467.0], [417.628906, 348.0], [526.071472, 393.0], [623.2052, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Carnosine - 40.0 eV (delta mass: 54.009 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:1578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337915", "EXTRACTSCAN": "16376", "SCANS": "16376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9220000000-3df1d48ee9a62bcd9e5a"}, "peaks": [[51.1717, 29.0], [51.949902, 30.0], [55.280499, 32.0], [59.009499, 56.0], [59.012501, 999.0], [71.012497, 533.0], [71.351196, 43.0], [72.991501, 60.0], [73.667198, 37.0], [79.9561, 35.0], [83.012398, 42.0], [85.028198, 98.0], [89.023003, 311.0], [95.012703, 62.0], [98.924797, 35.0], [101.023003, 227.0], [113.022903, 147.0], [119.033501, 180.0], [131.033798, 40.0], [135.043396, 37.0], [150.978394, 32.0], [160.048996, 37.0], [165.145493, 36.0], [179.054993, 42.0], [279.053589, 95.0], [279.109802, 390.0], [279.13739, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 265.9961 Da; putative annotation: N/A; putative formula: C13H2N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE90_502:scan:7654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337916", "EXTRACTSCAN": "16377", "SCANS": "16377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1930000000-ca66cbf1f64ab365f48d"}, "peaks": [[50.614101, 54.0], [50.911999, 44.0], [51.622799, 53.0], [64.300903, 54.0], [66.5495, 66.0], [81.515099, 52.0], [81.905701, 53.0], [96.693901, 56.0], [129.021194, 56.0], [130.066193, 69.0], [142.029999, 261.0], [157.053406, 592.0], [158.061295, 999.0], [220.040604, 67.0], [252.022705, 315.0], [253.029297, 77.0], [280.017609, 214.0], [314.269287, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoisobutyl phthalate (delta mass: 135.843 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.925000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089765:B4:scan:2322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337917", "EXTRACTSCAN": "16378", "SCANS": "16378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0920000000-371e7e050a74513c70d0"}, "peaks": [[55.329102, 18.0], [62.272598, 22.0], [71.0494, 86.0], [72.559402, 23.0], [80.417297, 20.0], [83.397102, 21.0], [84.990402, 30.0], [87.212196, 22.0], [100.3843, 26.0], [112.985497, 54.0], [121.029297, 106.0], [130.983704, 137.0], [134.037506, 176.0], [136.871902, 30.0], [141.053207, 83.0], [146.961197, 245.0], [149.096802, 36.0], [152.225494, 24.0], [158.978394, 464.0], [159.979797, 37.0], [167.713898, 22.0], [174.955994, 999.0], [175.960693, 26.0], [177.092194, 85.0], [183.011703, 31.0], [199.007401, 34.0], [221.082306, 550.0], [222.085098, 35.0], [234.764999, 29.0], [236.451401, 24.0], [260.943298, 29.0], [311.987488, 29.0], [330.723999, 25.0], [357.174988, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 3-hydroxybenzoate (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_1_of_4_MeOHExt__Run14:scan:684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337918", "EXTRACTSCAN": "16379", "SCANS": "16379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0900000000-214804430c61a1fe080e"}, "peaks": [[107.049004, 72.0], [108.020401, 42.0], [112.984299, 22.0], [123.007599, 89.0], [123.043701, 23.0], [124.010696, 13.0], [136.015503, 999.0], [137.018799, 49.0], [151.039093, 241.0], [151.111694, 13.0], [161.011505, 13.0], [165.054703, 18.0], [176.034302, 42.0], [179.0215, 50.0], [180.005707, 118.0], [194.044998, 48.0], [195.029404, 757.0], [195.066299, 20.0], [195.101898, 20.0], [195.138107, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 298.1038 Da; putative annotation: N/A; putative formula: C11H10N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337919", "EXTRACTSCAN": "16380", "SCANS": "16380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-3931300000-77e3dec8f57fe1cebef7"}, "peaks": [[57.033001, 312.0], [58.513901, 101.0], [58.9249, 120.0], [59.012199, 106.0], [61.276402, 116.0], [71.012299, 124.0], [86.712097, 134.0], [99.043701, 302.0], [101.022903, 207.0], [113.023003, 145.0], [124.015503, 206.0], [125.022903, 300.0], [131.070206, 219.0], [138.031006, 410.0], [139.038696, 999.0], [165.053802, 233.0], [183.0271, 303.0], [188.041397, 125.0], [225.038605, 304.0], [266.827301, 135.0], [271.061493, 133.0], [283.081207, 373.0], [295.021301, 162.0], [304.107513, 139.0], [323.074799, 323.0], [421.632904, 132.0], [448.457214, 167.0], [467.118103, 763.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 10.8939 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220828_ACN_6:scan:1199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337920", "EXTRACTSCAN": "16381", "SCANS": "16381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9500000000-40586911f0c954108ee2"}, "peaks": [[56.892399, 49.0], [57.033798, 78.0], [58.098801, 57.0], [59.0131, 484.0], [69.834198, 57.0], [71.0131, 609.0], [73.028801, 547.0], [73.925598, 57.0], [83.013496, 130.0], [85.029099, 651.0], [88.112396, 64.0], [89.024101, 195.0], [91.020798, 64.0], [95.013901, 145.0], [97.029503, 71.0], [99.008598, 90.0], [101.024399, 162.0], [113.024498, 159.0], [116.9207, 133.0], [116.928398, 999.0], [125.900398, 69.0], [131.035202, 284.0], [142.925293, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 486.1578 Da; putative annotation: 3'-Galactosyllactose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_44_P-SW-Ms-Inc_4__44:scan:608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337921", "EXTRACTSCAN": "16382", "SCANS": "16382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5902000144-54f1a4ecda5bdb7341e8"}, "peaks": [[71.013603, 273.0], [73.029404, 210.0], [73.123398, 129.0], [80.2631, 152.0], [86.836098, 143.0], [89.024498, 291.0], [96.5214, 143.0], [97.029602, 203.0], [100.413696, 147.0], [101.024803, 392.0], [113.024597, 365.0], [115.347198, 136.0], [161.046097, 869.0], [169.061401, 143.0], [175.027496, 154.0], [179.056793, 165.0], [207.6651, 171.0], [341.109406, 445.0], [352.313202, 163.0], [395.281708, 156.0], [503.1651, 225.0], [749.24408, 322.0], [809.252686, 198.0], [827.269287, 573.0], [869.27417, 345.0], [911.292175, 231.0], [989.326172, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 116.0473 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E5_NEG:scan:263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337922", "EXTRACTSCAN": "16383", "SCANS": "16383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-9520000000-d2973f2fa054db5916bd"}, "peaks": [[55.017502, 196.0], [59.012501, 999.0], [71.012398, 359.0], [73.028, 259.0], [78.957497, 317.0], [94.106003, 137.0], [94.642303, 134.0], [96.9589, 187.0], [101.023102, 183.0], [110.071404, 154.0], [115.038597, 133.0], [133.048904, 222.0], [135.029602, 541.0], [136.018204, 117.0], [166.604599, 130.0], [267.074188, 207.0], [267.109711, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 576.2575 Da; putative annotation: N/A; putative formula: C33H41N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337923", "EXTRACTSCAN": "16384", "SCANS": "16384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4911000000-1d5a729ee589708d8432"}, "peaks": [[59.012699, 139.0], [61.924099, 99.0], [67.5532, 104.0], [71.012703, 201.0], [89.023499, 131.0], [95.247704, 92.0], [109.246201, 114.0], [113.0233, 184.0], [128.034302, 999.0], [131.034103, 213.0], [141.330505, 100.0], [239.066498, 188.0], [306.199097, 212.0], [435.873901, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 123.0184 Da; putative annotation: N/A; putative formula: C3HN5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S3-0803-NEG:scan:1408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337924", "EXTRACTSCAN": "16385", "SCANS": "16385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-9637000000-fff7f19afea2345ca136"}, "peaks": [[78.960403, 545.0], [96.971901, 999.0], [138.980301, 92.0], [140.018295, 417.0], [152.006302, 32.0], [158.927902, 247.0], [176.939407, 295.0], [219.983093, 232.0], [236.037598, 120.0], [254.054199, 166.0], [261.99649, 85.0], [352.018188, 808.0], [352.039612, 563.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 85.068 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_G4:scan:734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337925", "EXTRACTSCAN": "16386", "SCANS": "16386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9710000000-b3ccd829de7510007ad9"}, "peaks": [[59.013199, 627.0], [67.793198, 221.0], [68.374397, 223.0], [71.013298, 727.0], [79.889, 213.0], [89.0242, 999.0], [90.983597, 255.0], [101.024597, 441.0], [119.0354, 265.0], [129.295502, 245.0], [129.690094, 239.0], [137.909195, 260.0], [139.216507, 277.0], [165.669998, 266.0], [168.746597, 268.0], [171.991196, 318.0], [179.056396, 277.0], [202.487305, 300.0], [272.49939, 305.0], [343.127502, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 638.4778 Da; putative annotation: N/A; putative formula: C39H66N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "946.576000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-GM_n:scan:4983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337926", "EXTRACTSCAN": "16387", "SCANS": "16387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-6951000000-ef3a5eb2787f1c91b4e8"}, "peaks": [[83.012901, 179.0], [87.007896, 999.0], [88.011101, 99.0], [100.039101, 90.0], [101.0233, 72.0], [112.039299, 76.0], [112.984596, 657.0], [113.023499, 121.0], [126.055298, 108.0], [142.049896, 120.0], [150.055801, 63.0], [154.050201, 159.0], [166.727203, 53.0], [168.065796, 135.0], [170.044998, 121.0], [210.526596, 50.0], [271.404205, 58.0], [290.087891, 769.0], [291.091187, 155.0], [296.325104, 57.0], [305.037811, 215.0], [621.5979, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 750.43 Da; putative annotation: N/A; putative formula: C52H54N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1091.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8469:scan:423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337927", "EXTRACTSCAN": "16388", "SCANS": "16388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-6921000000-80daed699d46279010e1"}, "peaks": [[71.0149, 18.0], [85.032997, 39.0], [87.015701, 41.0], [89.027901, 61.0], [97.028702, 30.0], [99.012802, 18.0], [99.056198, 16.0], [101.023903, 276.0], [109.458603, 14.0], [113.024696, 349.0], [119.035004, 159.0], [125.024597, 128.0], [131.0336, 27.0], [134.038193, 21.0], [141.025101, 17.0], [143.033997, 144.0], [145.051697, 19.0], [149.044998, 27.0], [155.035507, 28.0], [161.044006, 498.0], [167.0336, 47.0], [167.071396, 42.0], [179.055496, 508.0], [185.047104, 30.0], [203.053406, 16.0], [221.065903, 403.0], [233.060501, 25.0], [245.068695, 90.0], [263.077789, 195.0], [305.094788, 24.0], [323.098999, 213.0], [324.102814, 23.0], [333.230988, 23.0], [341.109985, 47.0], [383.122192, 161.0], [384.107086, 16.0], [407.1185, 101.0], [425.129913, 68.0], [426.134888, 14.0], [485.145111, 43.0], [559.38208, 12.0], [721.419189, 43.0], [722.425598, 13.0], [883.473572, 144.0], [884.471619, 27.0], [945.456421, 19.0], [1045.174927, 21.0], [1045.522095, 999.0], [1046.527344, 374.0], [1047.526245, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 1056.629 Da; putative annotation: N/A; putative formula: C48H96O24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1397.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337928", "EXTRACTSCAN": "16389", "SCANS": "16389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2933000000-a5fe83fa951a1a2a9f8c"}, "peaks": [[71.014801, 76.0], [83.016098, 47.0], [85.029701, 56.0], [87.009697, 103.0], [89.024696, 341.0], [97.030899, 110.0], [99.008003, 171.0], [99.0448, 686.0], [101.024101, 988.0], [111.008102, 50.0], [111.0429, 48.0], [113.023903, 709.0], [114.028999, 53.0], [115.042702, 85.0], [119.035896, 614.0], [125.027397, 299.0], [131.032196, 106.0], [139.037292, 45.0], [141.018295, 53.0], [143.035004, 356.0], [145.054199, 81.0], [149.046295, 55.0], [161.045303, 999.0], [179.054703, 793.0], [180.060196, 55.0], [185.045898, 67.0], [203.054596, 120.0], [221.066193, 486.0], [222.072998, 139.0], [233.064407, 106.0], [245.067596, 176.0], [263.076996, 295.0], [305.084686, 78.0], [323.100891, 248.0], [383.119507, 105.0], [485.165588, 83.0], [1088.583496, 51.0], [1089.599976, 48.0], [1249.625977, 204.0], [1250.616211, 219.0], [1251.630249, 230.0], [1252.627075, 107.0], [1267.622437, 113.0], [1268.678345, 55.0], [1269.664795, 68.0], [1349.662964, 326.0], [1350.684326, 443.0], [1351.685425, 422.0], [1352.690186, 163.0], [1353.696289, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 152.0239 Da; putative annotation: N/A; putative formula: C4H9O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:2948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337929", "EXTRACTSCAN": "16390", "SCANS": "16390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-828d9f7cc429d0ae8317"}, "peaks": [[65.013802, 53.0], [65.014, 87.0], [65.014297, 100.0], [65.014503, 70.0], [67.029701, 46.0], [67.029999, 57.0], [67.030197, 42.0], [79.956703, 42.0], [79.9571, 68.0], [79.957397, 76.0], [79.957802, 52.0], [80.964996, 50.0], [80.965302, 52.0], [83.0243, 119.0], [83.024696, 210.0], [83.025002, 285.0], [83.025398, 233.0], [83.025803, 138.0], [83.0261, 50.0], [96.959503, 60.0], [96.9599, 89.0], [96.960403, 82.0], [96.9608, 51.0], [108.019997, 54.0], [108.0205, 57.0], [109.002998, 41.0], [109.003601, 81.0], [109.004097, 122.0], [109.004601, 116.0], [109.005203, 73.0], [111.017998, 87.0], [111.0186, 310.0], [111.019096, 642.0], [111.019699, 996.0], [111.020203, 999.0], [111.020798, 646.0], [111.021301, 313.0], [111.021896, 90.0], [151.0233, 49.0], [151.0242, 176.0], [151.025101, 346.0], [151.025894, 516.0], [151.026794, 481.0], [151.027695, 302.0], [151.028595, 135.0], [155.007904, 48.0], [155.008804, 91.0], [155.009796, 131.0], [155.010696, 116.0], [155.011597, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 406.0298 Da; putative annotation: N/A; putative formula: C17H6N6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337930", "EXTRACTSCAN": "16391", "SCANS": "16391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z9-9413110000-e3826a477ef410e97283"}, "peaks": [[59.013699, 519.0], [71.014, 999.0], [72.993103, 161.0], [78.959, 332.0], [80.9748, 631.0], [85.029404, 358.0], [89.024498, 282.0], [113.024101, 473.0], [143.035095, 270.0], [153.016296, 240.0], [155.0327, 145.0], [161.045395, 310.0], [179.0504, 274.0], [215.191299, 297.0], [225.299698, 126.0], [243.018707, 198.0], [304.814697, 281.0], [341.064209, 242.0], [383.065887, 619.0], [405.0401, 573.0], [503.091705, 175.0], [536.512573, 135.0], [585.177307, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 406.0298 Da; putative annotation: N/A; putative formula: C17H6N6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337931", "EXTRACTSCAN": "16392", "SCANS": "16392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3r-9612100000-ddb21ca06375fce1ae8b"}, "peaks": [[59.013901, 435.0], [71.014, 999.0], [71.8367, 184.0], [78.959099, 383.0], [80.838203, 173.0], [80.9748, 743.0], [85.029602, 309.0], [89.024399, 187.0], [97.029701, 253.0], [101.024696, 313.0], [101.083603, 174.0], [113.024498, 500.0], [143.034805, 355.0], [152.428604, 162.0], [153.017502, 317.0], [155.033401, 230.0], [161.045593, 608.0], [194.620697, 158.0], [216.290604, 192.0], [221.045105, 178.0], [253.591095, 188.0], [276.158813, 171.0], [303.026703, 229.0], [304.807404, 347.0], [383.067413, 494.0], [405.042389, 270.0], [422.474487, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 129.9574 Da; putative annotation: N/A; putative formula: C2H-1N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337932", "EXTRACTSCAN": "16393", "SCANS": "16393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3923000000-f3cd899b4f784078f403"}, "peaks": [[54.551998, 76.0], [57.966202, 84.0], [59.012299, 186.0], [63.2714, 90.0], [69.029701, 91.0], [71.012001, 140.0], [72.991203, 159.0], [77.272202, 93.0], [87.658203, 100.0], [96.958603, 222.0], [102.947304, 240.0], [121.027802, 162.0], [122.536003, 115.0], [129.053696, 99.0], [138.031403, 148.0], [146.937607, 239.0], [146.960297, 129.0], [149.023605, 279.0], [153.054703, 347.0], [181.048904, 121.0], [182.021301, 410.0], [197.044693, 999.0], [248.729202, 112.0], [267.030701, 178.0], [299.007996, 540.0], [299.0383, 131.0], [311.981415, 140.0], [327.003296, 576.0], [327.048889, 166.0], [327.110107, 470.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 308.2347 Da; putative annotation: N/A; putative formula: C19H32O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:7391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337933", "EXTRACTSCAN": "16394", "SCANS": "16394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900100000-f7f9a5307e63be76c06e"}, "peaks": [[50.896, 24.0], [55.741402, 25.0], [57.978001, 25.0], [61.987, 45.0], [62.559601, 25.0], [65.4711, 31.0], [75.110901, 28.0], [79.1632, 30.0], [89.449303, 29.0], [102.843697, 27.0], [107.955101, 26.0], [114.160202, 29.0], [116.927399, 37.0], [117.0467, 33.0], [121.027901, 62.0], [123.0438, 140.0], [138.420898, 28.0], [139.111801, 72.0], [149.022995, 95.0], [150.030899, 443.0], [150.042007, 33.0], [151.038803, 999.0], [152.995193, 30.0], [164.046295, 56.0], [165.054306, 67.0], [223.873093, 28.0], [301.034912, 37.0], [445.257202, 194.0], [477.281799, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 362.1743 Da; putative annotation: N/A; putative formula: C21H22N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096952_n:scan:1252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337934", "EXTRACTSCAN": "16395", "SCANS": "16395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9500000000-50eaca9255b3fa6fd331"}, "peaks": [[55.017601, 64.0], [57.033199, 150.0], [59.009899, 71.0], [59.012501, 688.0], [69.033203, 55.0], [71.012497, 999.0], [72.9916, 383.0], [73.028198, 432.0], [83.012398, 156.0], [83.048798, 183.0], [85.028198, 607.0], [87.0075, 506.0], [87.043602, 206.0], [89.023003, 521.0], [91.899498, 75.0], [95.012497, 59.0], [97.028297, 164.0], [99.0075, 232.0], [99.0438, 233.0], [101.0233, 694.0], [102.008904, 61.0], [109.028801, 67.0], [109.064499, 123.0], [112.015404, 81.0], [113.0233, 842.0], [115.038597, 194.0], [123.043999, 220.0], [125.023399, 141.0], [125.059799, 232.0], [129.054703, 67.0], [131.034302, 67.0], [139.075607, 122.0], [141.054703, 127.0], [143.034103, 163.0], [153.055603, 78.0], [157.086395, 104.0], [159.101303, 56.0], [161.044495, 143.0], [161.132797, 93.0], [169.049896, 75.0], [205.123596, 118.0], [211.008102, 55.0], [235.134598, 115.0], [335.188507, 87.0], [379.178589, 222.0], [397.188507, 108.0], [467.230896, 166.0], [469.406311, 58.0], [511.219299, 322.0], [543.256714, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 159.9797 Da; putative annotation: N/A; putative formula: C8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:7203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337935", "EXTRACTSCAN": "16396", "SCANS": "16396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r7-4790000000-6178bdfb64f2a92ad51f"}, "peaks": [[58.344299, 58.0], [59.013199, 71.0], [60.2631, 50.0], [65.077599, 52.0], [66.558296, 53.0], [66.593597, 52.0], [71.013397, 92.0], [71.174698, 61.0], [72.399002, 59.0], [75.008301, 57.0], [75.520103, 57.0], [80.043602, 53.0], [85.065697, 200.0], [86.106796, 66.0], [89.024101, 92.0], [91.912498, 142.0], [91.915001, 69.0], [101.0243, 97.0], [102.527603, 60.0], [107.350197, 59.0], [113.024498, 151.0], [115.039803, 60.0], [138.056107, 67.0], [145.029297, 68.0], [161.024597, 254.0], [163.040207, 90.0], [173.045502, 172.0], [174.504105, 53.0], [179.035202, 116.0], [188.011993, 94.0], [191.035004, 95.0], [191.056107, 999.0], [205.014893, 66.0], [212.056107, 83.0], [214.998306, 206.0], [215.102798, 62.0], [216.006699, 105.0], [219.029907, 124.0], [231.029999, 87.0], [232.002197, 85.0], [242.993896, 147.0], [247.024796, 233.0], [248.032898, 610.0], [249.035706, 77.0], [251.158707, 70.0], [275.019806, 498.0], [276.025696, 242.0], [298.93219, 70.0], [311.446899, 58.0], [319.010498, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ractopamine (delta mass: 372.1356 Da; putative annotation: N/A; putative formula: C16H24N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "672.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC06_Hilic_neg:scan:4809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337936", "EXTRACTSCAN": "16397", "SCANS": "16397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0695010000-732b71e765692efcbbda"}, "peaks": [[101.041298, 153.0], [155.091095, 152.0], [166.054092, 354.0], [169.104904, 119.0], [184.110397, 372.0], [256.12851, 293.0], [282.158508, 999.0], [287.083588, 155.0], [299.13681, 105.0], [300.166595, 264.0], [300.178802, 423.0], [323.09549, 219.0], [500.271515, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1234_Tetrahydro_Beta_carboline_carboxylic_acid (delta mass: 45.9907 Da; putative annotation: N/A; putative formula: CH2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC10:scan:30850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337937", "EXTRACTSCAN": "16398", "SCANS": "16398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0940000000-7f612d77c55174c462e6"}, "peaks": [[121.066498, 641.0], [143.085403, 741.0], [171.070206, 683.0], [171.080597, 999.0], [215.073105, 841.0], [215.8918, 83.0], [219.952194, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 194.0586 Da; putative annotation: N/A; putative formula: C3H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_099:scan:1590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337938", "EXTRACTSCAN": "16399", "SCANS": "16399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-8900000000-e36552b1837b76324d5c"}, "peaks": [[57.033501, 469.0], [59.0126, 987.0], [72.991699, 997.0], [73.028, 463.0], [83.049103, 298.0], [85.028503, 755.0], [87.007103, 999.0], [101.023499, 397.0], [111.043701, 388.0], [113.022697, 341.0], [125.060799, 332.0], [131.032303, 334.0], [135.0793, 419.0], [137.094498, 367.0], [149.062103, 367.0], [149.095901, 488.0], [151.076508, 472.0], [167.106003, 307.0], [175.074905, 336.0], [175.109406, 363.0], [193.0513, 364.0], [298.891205, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methionine sulfoxide (delta mass: 118.0418 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:1655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337939", "EXTRACTSCAN": "16400", "SCANS": "16400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-e99bbbaf04a1f431c45b"}, "peaks": [[50.980801, 20.0], [51.638199, 21.0], [55.252899, 23.0], [63.961102, 158.0], [72.007698, 37.0], [76.968903, 135.0], [79.955902, 145.0], [91.054001, 56.0], [100.039001, 242.0], [103.955498, 25.0], [149.014404, 55.0], [164.037796, 999.0], [182.861893, 24.0], [190.084503, 29.0], [217.920807, 55.0], [282.082306, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 14.0195 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060131:scan:2368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337940", "EXTRACTSCAN": "16401", "SCANS": "16401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0928000000-1d4d7725519956a47eca"}, "peaks": [[99.012001, 86.0], [103.697197, 87.0], [107.509697, 87.0], [110.116203, 88.0], [113.3004, 82.0], [114.027397, 86.0], [117.042702, 86.0], [124.303299, 91.0], [131.372604, 106.0], [131.405396, 85.0], [131.427399, 96.0], [131.468903, 104.0], [131.474899, 130.0], [131.484802, 137.0], [131.494797, 305.0], [131.501694, 250.0], [131.507599, 291.0], [131.511902, 193.0], [131.520996, 414.0], [131.547104, 172.0], [131.570908, 107.0], [135.0159, 88.0], [151.817307, 101.0], [155.1073, 94.0], [170.675705, 81.0], [188.592499, 82.0], [193.035095, 251.0], [222.586197, 90.0], [226.867294, 82.0], [237.168198, 87.0], [259.133911, 152.0], [277.029388, 87.0], [283.110504, 91.0], [287.118195, 105.0], [291.398407, 92.0], [292.811707, 84.0], [303.195892, 267.0], [315.485901, 89.0], [321.206604, 171.0], [323.902008, 98.0], [339.217896, 176.0], [346.870789, 89.0], [347.185913, 150.0], [353.105499, 218.0], [365.196686, 661.0], [368.128815, 999.0], [369.131592, 215.0], [369.933411, 82.0], [374.377014, 88.0], [383.151489, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 328.0886 Da; putative annotation: N/A; putative formula: C25H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_115NEG:scan:2586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337941", "EXTRACTSCAN": "16402", "SCANS": "16402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4907000000-88fd09ab976e787b055d"}, "peaks": [[55.5812, 36.0], [56.723999, 35.0], [57.816799, 36.0], [60.489201, 39.0], [63.5849, 36.0], [68.171898, 35.0], [73.850304, 41.0], [75.009201, 92.0], [85.030098, 391.0], [86.033401, 90.0], [87.009003, 52.0], [92.819199, 32.0], [95.014603, 190.0], [96.0177, 86.0], [96.173599, 36.0], [99.009399, 180.0], [113.021103, 63.0], [113.025299, 999.0], [114.028603, 326.0], [115.029297, 160.0], [117.893097, 34.0], [134.457993, 34.0], [136.651505, 35.0], [150.057297, 521.0], [151.060593, 270.0], [152.062103, 72.0], [175.026001, 186.0], [176.029205, 86.0], [177.030396, 119.0], [261.811401, 39.0], [272.081299, 38.0], [326.091095, 467.0], [327.094391, 715.0], [328.096313, 625.0], [329.098999, 516.0], [355.418213, 43.0], [383.771301, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 362.1734 Da; putative annotation: N/A; putative formula: C13H26N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337942", "EXTRACTSCAN": "16403", "SCANS": "16403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btm-9500100000-8e127fe93cf548210e13"}, "peaks": [[55.828098, 108.0], [57.033298, 787.0], [59.012501, 659.0], [65.592598, 99.0], [71.012299, 419.0], [75.007301, 233.0], [76.698799, 115.0], [84.392303, 119.0], [85.027901, 962.0], [87.007301, 193.0], [89.023003, 138.0], [91.7938, 153.0], [95.012398, 213.0], [99.0075, 404.0], [99.080101, 335.0], [103.002197, 186.0], [113.023003, 999.0], [115.001801, 222.0], [125.649696, 125.0], [129.018097, 196.0], [148.944794, 141.0], [173.473404, 167.0], [175.024307, 230.0], [192.565002, 146.0], [193.086197, 546.0], [217.904999, 142.0], [219.057205, 126.0], [235.941895, 145.0], [391.100006, 288.0], [469.205994, 609.0], [473.180786, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 122.0259 Da; putative annotation: N/A; putative formula: CH6N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:5113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337943", "EXTRACTSCAN": "16404", "SCANS": "16404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9503200000-eb40b5a3a30374ef93cf"}, "peaks": [[57.033199, 83.0], [59.012501, 398.0], [71.012398, 335.0], [72.991699, 110.0], [75.007301, 310.0], [75.384003, 27.0], [83.012398, 386.0], [85.028099, 623.0], [87.007301, 153.0], [89.022903, 133.0], [93.033096, 92.0], [95.012398, 172.0], [97.028099, 41.0], [99.007401, 186.0], [103.002296, 40.0], [107.048698, 238.0], [109.027702, 72.0], [113.023003, 578.0], [115.002403, 78.0], [116.985603, 46.0], [117.017899, 93.0], [118.964798, 56.0], [121.028, 304.0], [131.920593, 33.0], [144.980499, 58.0], [152.627197, 31.0], [173.059402, 38.0], [175.023697, 89.0], [178.817505, 30.0], [191.070496, 131.0], [226.537399, 33.0], [257.678711, 37.0], [259.134003, 31.0], [287.1185, 48.0], [297.102905, 37.0], [299.081207, 42.0], [309.348999, 30.0], [313.072815, 72.0], [313.107391, 999.0], [321.574707, 35.0], [323.080505, 54.0], [361.967499, 29.0], [399.13089, 42.0], [425.182098, 417.0], [443.122192, 127.0], [489.139313, 388.0], [489.233612, 63.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060\"\" (delta mass: 414.1193 Da; putative annotation: N/A; putative formula: C18H22O11)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:2898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337944", "EXTRACTSCAN": "16405", "SCANS": "16405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbl-3920100000-7b437350df8dc47e9c70"}, "peaks": [[58.005299, 43.0], [59.013199, 298.0], [68.997704, 48.0], [69.033997, 179.0], [71.013397, 434.0], [72.992599, 54.0], [79.018501, 66.0], [81.034203, 44.0], [83.013496, 44.0], [85.029099, 270.0], [89.0242, 391.0], [91.018799, 131.0], [95.013802, 339.0], [97.029404, 131.0], [101.024399, 265.0], [107.013702, 130.0], [108.021698, 764.0], [109.029503, 478.0], [113.024498, 195.0], [119.035004, 273.0], [121.029602, 283.0], [123.008904, 389.0], [123.044998, 91.0], [125.024498, 275.0], [131.034805, 45.0], [135.008896, 310.0], [137.024506, 476.0], [143.034698, 72.0], [149.024307, 58.0], [150.032394, 42.0], [152.011597, 366.0], [153.019394, 729.0], [161.045395, 62.0], [162.0327, 61.0], [167.035095, 188.0], [169.065704, 58.0], [178.026901, 46.0], [179.056107, 113.0], [197.060806, 348.0], [213.056305, 107.0], [221.045197, 83.0], [221.066803, 134.0], [243.066193, 999.0], [263.077087, 47.0], [297.061615, 44.0], [323.097504, 152.0], [405.072815, 175.0], [405.120209, 171.0], [459.114594, 475.0], [567.132385, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 144.0569 Da; putative annotation: N/A; putative formula: C4H9N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337945", "EXTRACTSCAN": "16406", "SCANS": "16406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9600000000-6c08698bdb5fd65f0638"}, "peaks": [[50.097099, 49.0], [53.0354, 52.0], [55.084202, 59.0], [57.0331, 61.0], [59.012501, 311.0], [68.748199, 69.0], [71.012398, 197.0], [72.9916, 156.0], [73.028, 87.0], [73.743698, 60.0], [75.007301, 184.0], [78.647202, 67.0], [85.028099, 276.0], [87.901703, 63.0], [89.0233, 77.0], [95.0131, 67.0], [95.688599, 57.0], [96.7603, 60.0], [103.001701, 106.0], [113.023102, 214.0], [143.048996, 999.0], [203.808395, 60.0], [247.091705, 71.0], [337.093414, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:4 (delta mass: 886.4314 Da; putative annotation: N/A; putative formula: C56H62N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1771.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_CHONDRO_d5_MS3ITfinal_neg_4:scan:4449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337946", "EXTRACTSCAN": "16407", "SCANS": "16407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000000090-4c3239c78a8fb1aafd6c"}, "peaks": [[223.001205, 10.0], [241.011993, 51.0], [283.264587, 43.0], [303.233398, 57.0], [419.257294, 55.0], [581.310181, 64.0], [599.319885, 12.0], [601.27887, 10.0], [885.548279, 999.0], [886.552429, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rhizonic acid (delta mass: 386.1014 Da; putative annotation: N/A; putative formula: C21H14N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_09-03:scan:1309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337947", "EXTRACTSCAN": "16408", "SCANS": "16408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3922000000-9cbe1a525c46c91056ac"}, "peaks": [[59.013199, 307.0], [72.398003, 103.0], [73.028999, 101.0], [82.441002, 99.0], [85.029099, 111.0], [86.183197, 102.0], [91.913002, 197.0], [95.934196, 106.0], [96.959801, 253.0], [96.969597, 99.0], [98.082603, 101.0], [99.044998, 118.0], [109.029404, 126.0], [109.065903, 104.0], [112.985703, 228.0], [119.050301, 130.0], [124.076897, 245.0], [130.087296, 153.0], [130.781296, 104.0], [135.045303, 363.0], [136.052902, 282.0], [137.060806, 154.0], [148.052902, 510.0], [151.040298, 130.0], [151.076401, 175.0], [152.043106, 113.0], [155.084, 99.0], [162.032394, 253.0], [163.076706, 122.0], [165.091904, 163.0], [173.061295, 109.0], [180.042999, 238.0], [189.056, 107.0], [195.066299, 999.0], [200.889206, 100.0], [228.322495, 103.0], [233.045197, 169.0], [257.046387, 118.0], [265.444092, 119.0], [267.066101, 110.0], [297.074402, 127.0], [299.1297, 627.0], [319.163391, 122.0], [340.102295, 137.0], [343.118988, 184.0], [357.097687, 360.0], [358.101196, 169.0], [389.125092, 285.0], [545.674927, 122.0], [545.820618, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 214.0791 Da; putative annotation: N/A; putative formula: C9H16N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:4660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337948", "EXTRACTSCAN": "16409", "SCANS": "16409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1091-5900200000-d994d6f1408d0cc1600d"}, "peaks": [[59.012501, 999.0], [67.017601, 292.0], [68.996803, 843.0], [69.033203, 307.0], [69.3554, 210.0], [71.012497, 573.0], [83.012398, 64.0], [85.028099, 113.0], [89.023102, 479.0], [93.033203, 74.0], [95.012398, 106.0], [95.048897, 386.0], [101.023003, 814.0], [111.007202, 396.0], [113.022903, 216.0], [119.033401, 235.0], [119.048401, 61.0], [121.028, 435.0], [123.043701, 107.0], [127.039001, 112.0], [134.035904, 273.0], [135.043793, 78.0], [139.002304, 178.0], [139.0392, 175.0], [143.033905, 53.0], [145.028, 82.0], [146.024506, 57.0], [146.035904, 992.0], [147.044006, 161.0], [149.022797, 216.0], [149.059097, 70.0], [161.044403, 100.0], [161.059494, 202.0], [163.038696, 54.0], [164.046707, 536.0], [179.054794, 362.0], [179.070206, 921.0], [223.060501, 551.0], [241.071198, 48.0], [403.124512, 788.0], [423.145111, 184.0], [435.147003, 154.0], [453.162598, 219.0], [455.1362, 186.0], [467.134308, 189.0], [485.145203, 398.0], [537.174377, 67.0], [538.16803, 261.0], [687.229797, 56.0], [717.23761, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 19.0138 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:2163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337949", "EXTRACTSCAN": "16410", "SCANS": "16410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3900000000-b9b07bfb566225d7ca2b"}, "peaks": [[59.013699, 54.0], [69.034599, 14.0], [71.013702, 47.0], [73.029503, 26.0], [75.008698, 15.0], [83.013901, 13.0], [85.029602, 63.0], [87.008698, 370.0], [89.0243, 22.0], [97.029503, 37.0], [99.008904, 83.0], [101.0243, 41.0], [113.024002, 19.0], [117.019402, 113.0], [125.0243, 72.0], [129.019501, 20.0], [141.019501, 61.0], [159.030197, 55.0], [161.045898, 567.0], [162.048798, 47.0], [177.040894, 27.0], [179.055801, 999.0], [180.059204, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 24.9962 Da; putative annotation: N/A; putative formula: C25H37N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I46:scan:841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337950", "EXTRACTSCAN": "16411", "SCANS": "16411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7900000000-55f1719790da891782f4"}, "peaks": [[55.019199, 132.0], [56.0135, 67.0], [58.0299, 102.0], [59.014198, 999.0], [66.010399, 72.0], [71.013, 197.0], [79.963203, 159.0], [80.965698, 40.0], [85.027802, 41.0], [100.040802, 133.0], [108.045303, 208.0], [112.040901, 94.0], [121.0522, 98.0], [122.0616, 49.0], [132.059601, 102.0], [150.054398, 504.0], [160.059494, 225.0], [161.046402, 409.0], [166.051193, 272.0], [168.067902, 115.0], [204.088699, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 285.2555 Da; putative annotation: N/A; putative formula: C19H31N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run963:scan:2790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337951", "EXTRACTSCAN": "16412", "SCANS": "16412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0392700000-5fd9c2ab1d7e62fa6ad3"}, "peaks": [[87.045097, 25.0], [109.065903, 80.0], [147.905304, 45.0], [147.913605, 67.0], [147.922607, 79.0], [147.9319, 48.0], [147.940308, 40.0], [173.496201, 33.0], [173.503403, 32.0], [201.187195, 26.0], [202.078796, 999.0], [202.095901, 53.0], [202.101196, 104.0], [218.353699, 27.0], [357.281311, 40.0], [373.311707, 95.0], [383.297302, 27.0], [385.311401, 78.0], [397.312805, 25.0], [399.327515, 43.0], [413.342285, 52.0], [425.343292, 46.0], [427.322601, 73.0], [427.357513, 30.0], [429.332092, 39.0], [440.942108, 25.0], [441.337891, 119.0], [443.282013, 65.0], [443.319214, 32.0], [443.354095, 380.0], [445.332489, 80.0], [445.365204, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 104.0471 Da; putative annotation: N/A; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:4035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337952", "EXTRACTSCAN": "16413", "SCANS": "16413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9360000000-8860aa8bbd71eb6694f7"}, "peaks": [[50.566799, 75.0], [51.5266, 72.0], [52.291599, 78.0], [52.875198, 72.0], [55.380199, 78.0], [59.0131, 325.0], [63.8605, 95.0], [71.013397, 744.0], [71.500999, 74.0], [74.093102, 86.0], [83.013, 97.0], [85.029099, 163.0], [89.0242, 491.0], [101.0243, 392.0], [119.0345, 167.0], [121.050598, 274.0], [136.031296, 87.0], [161.045807, 132.0], [232.149902, 92.0], [261.8797, 100.0], [283.103607, 519.0], [283.264313, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 484.8578 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.914000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:7204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337953", "EXTRACTSCAN": "16414", "SCANS": "16414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9612000000-578aec287b22caf5d5cc"}, "peaks": [[58.008598, 137.0], [59.0126, 819.0], [62.353298, 125.0], [65.870399, 136.0], [66.140404, 148.0], [71.012604, 713.0], [73.028297, 257.0], [78.957901, 495.0], [81.899902, 141.0], [83.012604, 159.0], [85.028198, 408.0], [89.023201, 743.0], [92.750504, 137.0], [101.023201, 999.0], [113.023102, 576.0], [117.625504, 156.0], [119.033798, 191.0], [147.376099, 137.0], [154.049698, 510.0], [161.044403, 320.0], [179.055801, 165.0], [241.216293, 319.0], [255.232605, 201.0], [269.248596, 166.0], [281.246796, 213.0], [350.235809, 482.0], [351.2388, 187.0], [373.48819, 184.0], [394.366791, 186.0], [501.937408, 154.0], [551.671997, 140.0], [656.768188, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyldopa (delta mass: 51.4228 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S042:scan:4460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337954", "EXTRACTSCAN": "16415", "SCANS": "16415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-0690000000-b0ebc9db04fc052913b1"}, "peaks": [[109.032204, 64.0], [119.051598, 267.0], [122.036797, 201.0], [149.045105, 999.0], [164.072006, 78.0], [182.081497, 368.0], [197.068802, 86.0], [210.073898, 659.0], [213.114304, 89.0], [227.113495, 321.0], [259.062988, 590.0], [259.123291, 197.0], [260.025299, 488.0], [261.044006, 197.0], [261.112488, 197.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 174.1619 Da; putative annotation: N/A; putative formula: C6H18N6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E44_NEG:scan:4183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337955", "EXTRACTSCAN": "16416", "SCANS": "16416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fy9-9301000000-6a65d61bb7bee9c53742"}, "peaks": [[52.566502, 122.0], [58.5121, 129.0], [59.012501, 651.0], [69.618301, 690.0], [71.012497, 711.0], [73.028099, 434.0], [79.955704, 175.0], [83.012497, 168.0], [85.028297, 480.0], [96.780998, 250.0], [99.007301, 190.0], [101.023102, 999.0], [113.022903, 373.0], [161.044296, 298.0], [335.149414, 325.0], [335.206207, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 135.1117 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S29_neg_2:scan:2465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337956", "EXTRACTSCAN": "16417", "SCANS": "16417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-2986000000-aa03bcac1922fd15ce78"}, "peaks": [[57.033501, 62.0], [59.012798, 79.0], [71.049103, 41.0], [73.028397, 33.0], [79.956398, 48.0], [80.964203, 57.0], [83.049103, 34.0], [95.0494, 29.0], [96.959, 58.0], [97.064796, 29.0], [106.065201, 91.0], [109.065002, 41.0], [123.080498, 33.0], [125.059998, 29.0], [126.904297, 48.0], [134.024002, 292.0], [137.059692, 27.0], [137.0961, 34.0], [149.096207, 35.0], [163.111893, 32.0], [170.027496, 999.0], [175.075394, 38.0], [175.112503, 62.0], [177.0914, 28.0], [189.091599, 32.0], [189.128006, 59.0], [191.106995, 35.0], [191.143204, 39.0], [201.128403, 30.0], [203.107101, 33.0], [205.123398, 33.0], [217.088699, 52.0], [217.123398, 164.0], [217.159698, 248.0], [219.139206, 38.0], [233.118195, 37.0], [233.155197, 45.0], [243.103394, 30.0], [243.140503, 103.0], [243.172897, 68.0], [259.170593, 34.0], [261.113892, 135.0], [261.149597, 424.0], [261.185394, 193.0], [287.129791, 38.0], [287.16571, 41.0], [305.103485, 143.0], [305.139191, 597.0], [305.176086, 711.0], [305.217194, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 164.0114 Da; putative annotation: N/A; putative formula: C8H5ClN2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:5311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337957", "EXTRACTSCAN": "16418", "SCANS": "16418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-1900000000-a0090502a7fc53ac6977"}, "peaks": [[56.713402, 35.0], [59.3069, 39.0], [65.002899, 80.0], [81.580803, 48.0], [83.013603, 95.0], [95.013901, 97.0], [99.925697, 155.0], [107.013802, 146.0], [109.029503, 999.0], [124.016197, 82.0], [125.024101, 224.0], [135.008606, 66.0], [143.1371, 40.0], [143.957397, 41.0], [151.003906, 581.0], [152.011597, 249.0], [153.019501, 265.0], [157.212006, 42.0], [163.003799, 361.0], [169.014404, 113.0], [178.998703, 156.0], [187.039597, 48.0], [190.998306, 140.0], [203.035797, 50.0], [227.034897, 152.0], [239.230896, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Azacytidine (delta mass: 244.0582 Da; putative annotation: N/A; putative formula: C10H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:2358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337958", "EXTRACTSCAN": "16419", "SCANS": "16419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-6b655354335117d3d182"}, "peaks": [[41.995899, 57.0], [59.007401, 11.0], [61.984798, 11.0], [82.028503, 11.0], [108.039597, 23.0], [110.023598, 172.0], [111.014999, 57.0], [117.012604, 11.0], [120.040604, 11.0], [132.026703, 23.0], [140.031494, 57.0], [146.960403, 23.0], [152.039795, 57.0], [153.029205, 34.0], [181.006195, 11.0], [182.038193, 11.0], [184.017502, 11.0], [200.048294, 372.0], [226.017807, 23.0], [242.030594, 23.0], [242.293106, 11.0], [243.059296, 999.0], [265.134308, 11.0], [309.21701, 11.0], [402.10141, 11.0], [443.242706, 11.0], [457.111115, 11.0], [487.168793, 11.0], [487.305298, 23.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 489.351 Da; putative annotation: N/A; putative formula: C35H43N3O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P13:scan:19999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337959", "EXTRACTSCAN": "16420", "SCANS": "16420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0300209000-c7f61fd6fda8160c1d6a"}, "peaks": [[127.984703, 88.0], [151.041107, 999.0], [167.481094, 88.0], [276.6763, 88.0], [302.189697, 88.0], [336.260498, 88.0], [480.290985, 114.0], [480.301392, 657.0], [588.392029, 88.0], [612.378784, 333.0], [612.378784, 368.0], [612.382812, 219.0], [612.390625, 666.0], [612.807495, 429.0], [613.389771, 377.0], [613.397705, 342.0], [613.397705, 351.0], [626.533081, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Naphthoresorcinol (delta mass: 136.0374 Da; putative annotation: N/A; putative formula: C4H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:35_b2t3_Pbt:scan:1396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337960", "EXTRACTSCAN": "16421", "SCANS": "16421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-50c0e13f03314a9a2c07"}, "peaks": [[59.012798, 12.0], [77.325104, 11.0], [88.533897, 11.0], [89.023697, 15.0], [91.0392, 40.0], [99.251801, 10.0], [115.054298, 108.0], [131.049698, 41.0], [132.982407, 12.0], [133.065002, 999.0], [158.037003, 50.0], [159.044495, 419.0], [177.054794, 113.0], [185.024307, 27.0], [201.607498, 10.0], [203.035004, 142.0], [223.146393, 34.0], [223.697906, 11.0], [295.08371, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 42.0078 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337961", "EXTRACTSCAN": "16422", "SCANS": "16422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9400000000-46f1a3162e01ff83d915"}, "peaks": [[55.017601, 27.0], [57.033298, 90.0], [59.012501, 272.0], [67.017601, 10.0], [71.012398, 527.0], [72.991699, 320.0], [72.995796, 11.0], [73.028099, 641.0], [75.007401, 26.0], [79.955902, 40.0], [80.963699, 40.0], [83.012398, 19.0], [84.020203, 14.0], [85.028, 779.0], [87.007301, 54.0], [89.023003, 182.0], [95.012398, 188.0], [99.007301, 22.0], [101.022903, 39.0], [103.002296, 39.0], [113.023003, 999.0], [115.002296, 135.0], [129.018005, 24.0], [131.033493, 24.0], [133.012894, 142.0], [157.013199, 31.0], [175.023804, 105.0], [191.106796, 245.0], [193.034302, 27.0], [217.086807, 10.0], [233.081497, 19.0], [234.089905, 22.0], [235.096405, 29.0], [247.097, 30.0], [249.1138, 20.0], [262.121399, 28.0], [299.053711, 24.0], [301.068787, 16.0], [314.076813, 19.0], [329.100311, 67.0], [411.071808, 46.0], [411.128387, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 214.1574 Da; putative annotation: N/A; putative formula: C12H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:5891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337962", "EXTRACTSCAN": "16423", "SCANS": "16423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9201100000-ddb2bb2dedc1c696aa7f"}, "peaks": [[52.453201, 188.0], [53.723999, 195.0], [54.993198, 199.0], [59.012501, 999.0], [71.012398, 559.0], [72.991699, 560.0], [73.2472, 245.0], [74.085098, 227.0], [75.0075, 236.0], [85.028, 949.0], [87.007103, 321.0], [89.023201, 234.0], [96.844597, 320.0], [103.002502, 236.0], [112.668503, 271.0], [113.0233, 583.0], [194.168594, 278.0], [213.148697, 312.0], [234.986893, 260.0], [343.329193, 315.0], [347.166595, 352.0], [407.192993, 806.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 214.1202 Da; putative annotation: N/A; putative formula: C11H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:2996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337963", "EXTRACTSCAN": "16424", "SCANS": "16424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-9400000000-24ea736bcc95000bb6c2"}, "peaks": [[58.551201, 125.0], [58.938499, 136.0], [61.2257, 131.0], [69.156998, 999.0], [71.012398, 426.0], [73.028099, 210.0], [73.7668, 117.0], [85.028198, 266.0], [96.776398, 199.0], [101.022903, 247.0], [101.492104, 131.0], [105.986603, 122.0], [113.022903, 145.0], [150.480103, 142.0], [161.0448, 639.0], [217.825104, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 234.1253 Da; putative annotation: N/A; putative formula: C14H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:3343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337964", "EXTRACTSCAN": "16425", "SCANS": "16425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9410200000-febbf393a5764f5ad2b9"}, "peaks": [[58.451, 267.0], [59.012402, 820.0], [67.487198, 241.0], [69.206902, 289.0], [69.514099, 249.0], [71.012398, 560.0], [79.211197, 267.0], [83.508499, 266.0], [87.790703, 236.0], [89.023102, 654.0], [113.022903, 281.0], [119.032799, 252.0], [135.0242, 225.0], [135.936905, 247.0], [143.034393, 275.0], [150.459305, 252.0], [174.314102, 237.0], [179.054306, 278.0], [227.157196, 256.0], [246.3284, 308.0], [413.146606, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cypermethrin-diOH (delta mass: 104.0102 Da; putative annotation: N/A; putative formula: C3H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337965", "EXTRACTSCAN": "16426", "SCANS": "16426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-0790000000-7299e34f76c5488da469"}, "peaks": [[129.033295, 23.0], [130.046402, 21.0], [131.0345, 21.0], [131.050995, 33.0], [143.048798, 29.0], [145.0327, 35.0], [147.043198, 40.0], [154.041794, 31.0], [157.065598, 47.0], [158.039993, 34.0], [159.039398, 30.0], [161.023102, 23.0], [167.048599, 60.0], [168.061005, 20.0], [169.063293, 80.0], [171.041306, 25.0], [173.025696, 32.0], [174.030594, 145.0], [175.039001, 267.0], [176.0457, 37.0], [182.036804, 69.0], [183.042099, 83.0], [184.055603, 42.0], [185.030701, 25.0], [185.060104, 283.0], [187.037704, 77.0], [194.034302, 27.0], [194.424393, 29.0], [195.044495, 682.0], [196.053207, 46.0], [197.021103, 66.0], [198.031097, 190.0], [201.054092, 141.0], [203.0345, 44.0], [210.030304, 65.0], [211.039795, 423.0], [212.044601, 144.0], [213.022095, 23.0], [213.054001, 999.0], [214.025497, 23.0], [215.035202, 170.0], [229.049301, 150.0], [239.0336, 59.0], [240.040604, 43.0], [253.074402, 24.0], [257.044891, 773.0], [271.097107, 24.0], [289.071686, 151.0], [333.024994, 39.0], [333.113007, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 338.1685 Da; putative annotation: N/A; putative formula: C15H31O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337966", "EXTRACTSCAN": "16427", "SCANS": "16427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-1294000000-5237768b1e6b7912afe3"}, "peaks": [[59.017101, 202.0], [59.033699, 12.0], [89.022598, 25.0], [101.023697, 32.0], [113.023399, 42.0], [119.035202, 40.0], [143.034805, 44.0], [161.046097, 212.0], [179.055405, 81.0], [233.104202, 76.0], [251.112793, 999.0], [293.125488, 501.0], [294.124207, 27.0], [337.14859, 217.0], [341.110107, 531.0], [679.235413, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 142.0631 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337967", "EXTRACTSCAN": "16428", "SCANS": "16428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054x-9760000000-fc2f3b9195d5aef720cc"}, "peaks": [[57.033699, 87.0], [59.012901, 681.0], [71.013, 324.0], [72.992203, 278.0], [73.028603, 278.0], [75.007797, 248.0], [81.033699, 89.0], [83.013, 123.0], [83.049202, 73.0], [85.028503, 267.0], [87.007797, 493.0], [89.023499, 475.0], [96.991798, 103.0], [97.028702, 192.0], [99.044502, 118.0], [101.023399, 338.0], [108.044701, 99.0], [109.028397, 112.0], [109.065697, 94.0], [110.060501, 72.0], [111.044601, 170.0], [113.023804, 122.0], [115.039299, 124.0], [122.060204, 140.0], [125.023499, 86.0], [125.059502, 74.0], [127.039597, 131.0], [129.018707, 408.0], [129.055206, 160.0], [131.034897, 77.0], [138.055603, 75.0], [139.039398, 83.0], [143.033997, 79.0], [145.049393, 96.0], [159.065506, 377.0], [163.061203, 142.0], [167.0336, 73.0], [171.066101, 115.0], [188.107498, 77.0], [205.098907, 133.0], [221.155502, 91.0], [221.950195, 135.0], [231.113602, 177.0], [235.083496, 78.0], [249.089203, 106.0], [249.124207, 289.0], [257.102509, 115.0], [275.114288, 352.0], [293.085602, 447.0], [293.120514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 116.0474 Da; putative annotation: N/A; putative formula: C5H8O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337968", "EXTRACTSCAN": "16429", "SCANS": "16429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9630000000-c61eac455813443b2cd3"}, "peaks": [[50.828499, 108.0], [52.183102, 116.0], [57.0336, 101.0], [59.012798, 889.0], [64.9851, 126.0], [69.033798, 195.0], [71.012802, 520.0], [72.992104, 418.0], [73.028603, 477.0], [75.007896, 449.0], [81.033699, 195.0], [83.049103, 219.0], [85.028603, 439.0], [87.007797, 999.0], [87.043999, 205.0], [88.757202, 145.0], [93.0336, 138.0], [95.049202, 185.0], [97.028702, 205.0], [97.065002, 143.0], [99.008202, 144.0], [99.044197, 260.0], [101.023399, 920.0], [109.028503, 147.0], [111.044197, 193.0], [113.023804, 366.0], [113.060402, 144.0], [115.039101, 221.0], [116.049599, 127.0], [123.044601, 319.0], [127.039299, 184.0], [137.059799, 117.0], [141.055099, 145.0], [143.034302, 506.0], [150.457306, 121.0], [151.0392, 192.0], [153.054901, 177.0], [169.050003, 134.0], [192.044495, 156.0], [192.989502, 150.0], [199.061203, 141.0], [223.321503, 399.0], [233.130707, 167.0], [245.067307, 311.0], [277.093506, 736.0], [277.124786, 806.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 162.0494 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.30.WWC1_neg:scan:576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337969", "EXTRACTSCAN": "16430", "SCANS": "16430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tp-4911000000-09707dcb56e408ec0416"}, "peaks": [[78.959602, 57.0], [83.050003, 56.0], [85.0299, 79.0], [89.024498, 174.0], [93.034401, 999.0], [94.036598, 108.0], [95.012901, 58.0], [96.958801, 231.0], [99.009499, 69.0], [111.044899, 550.0], [112.0495, 73.0], [113.023201, 79.0], [113.995102, 133.0], [119.0326, 90.0], [125.022301, 46.0], [128.035095, 89.0], [131.082703, 90.0], [135.043594, 71.0], [137.023193, 673.0], [143.034393, 66.0], [155.0345, 784.0], [155.951401, 60.0], [156.039597, 209.0], [157.014496, 70.0], [173.043396, 188.0], [173.106506, 85.0], [174.015305, 154.0], [179.033798, 308.0], [245.980804, 90.0], [277.054688, 261.0], [291.012299, 76.0], [299.074707, 296.0], [300.079102, 85.0], [317.082794, 60.0], [333.070007, 55.0], [335.09549, 192.0], [335.13031, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 216.138 Da; putative annotation: N/A; putative formula: C12H16N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:1235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337970", "EXTRACTSCAN": "16431", "SCANS": "16431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g1-7903000000-0cfc2e9858833ab91de4"}, "peaks": [[59.014, 883.0], [71.014198, 755.0], [82.833199, 156.0], [85.030098, 362.0], [89.024902, 679.0], [99.009102, 168.0], [101.024902, 613.0], [113.024696, 999.0], [119.035797, 424.0], [143.036697, 196.0], [146.938995, 334.0], [161.0466, 523.0], [179.057297, 185.0], [187.135193, 180.0], [190.930298, 265.0], [258.929504, 158.0], [297.084015, 164.0], [327.145996, 290.0], [349.188202, 608.0], [375.540009, 157.0], [395.110291, 332.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"(5-nitro(2-pyridyl))[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:102040\"\" (delta mass: 15.0265 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337971", "EXTRACTSCAN": "16432", "SCANS": "16432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0619000000-fba2ad13d05dee24a3ee"}, "peaks": [[54.068802, 114.0], [137.025101, 144.0], [151.040298, 737.0], [166.064697, 344.0], [196.957504, 160.0], [273.044495, 119.0], [288.065491, 233.0], [303.088287, 426.0], [318.113586, 999.0], [333.135986, 573.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Ser (delta mass: 251.9416 Da; putative annotation: N/A; putative formula: C7N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_74_EMR_04_69_DC_Hilic_neg-EMR_04_69_DC:scan:1938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337972", "EXTRACTSCAN": "16433", "SCANS": "16433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390000000-e64a8a53c25626c69f04"}, "peaks": [[104.0467, 25.0], [115.000801, 18.0], [118.047302, 27.0], [131.0466, 118.0], [157.063095, 10.0], [161.057907, 84.0], [172.950897, 11.0], [172.956497, 33.0], [172.962006, 11.0], [175.072296, 88.0], [203.068298, 41.0], [205.083801, 999.0], [283.262604, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 428.169 Da; putative annotation: N/A; putative formula: C20H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098453_n:scan:850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337973", "EXTRACTSCAN": "16434", "SCANS": "16434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vr-6931000000-5544d417d10b4f030675"}, "peaks": [[52.651798, 176.0], [54.5583, 168.0], [59.012402, 999.0], [71.012398, 431.0], [82.619003, 174.0], [85.216499, 174.0], [88.970802, 172.0], [89.022903, 802.0], [101.023102, 367.0], [112.9842, 958.0], [124.841698, 178.0], [127.806297, 202.0], [129.704102, 207.0], [140.556503, 197.0], [158.0784, 204.0], [163.060898, 311.0], [166.062698, 410.0], [177.127502, 310.0], [181.086197, 647.0], [202.508102, 199.0], [239.129898, 257.0], [269.017303, 926.0], [292.07959, 248.0], [321.523987, 233.0], [351.7789, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 136.0395 Da; putative annotation: N/A; putative formula: C3H9N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_64_Top10_NEG:scan:3555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337974", "EXTRACTSCAN": "16435", "SCANS": "16435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0900000000-b5156c4eeed73e55723e"}, "peaks": [[75.008202, 111.0], [75.008797, 120.0], [75.009499, 78.0], [81.033997, 82.0], [81.034599, 102.0], [81.035301, 75.0], [108.020897, 113.0], [108.021896, 149.0], [108.023003, 114.0], [109.026398, 119.0], [109.027496, 367.0], [109.028603, 631.0], [109.029602, 812.0], [109.030701, 622.0], [109.031799, 359.0], [109.032898, 114.0], [125.024498, 89.0], [125.025902, 71.0], [127.037102, 135.0], [127.038498, 259.0], [127.039803, 377.0], [127.041199, 334.0], [127.042603, 204.0], [127.0439, 86.0], [135.026794, 116.0], [135.028305, 214.0], [135.0298, 302.0], [135.031296, 260.0], [135.0327, 159.0], [153.017395, 94.0], [153.019196, 142.0], [153.020996, 134.0], [153.022797, 83.0], [167.018005, 93.0], [167.020096, 147.0], [167.022095, 145.0], [167.0242, 93.0], [171.0233, 100.0], [171.025497, 359.0], [171.027603, 687.0], [171.029694, 999.0], [171.031799, 898.0], [171.033905, 555.0], [171.036102, 240.0], [189.035797, 177.0], [189.0383, 318.0], [189.040695, 431.0], [189.043198, 348.0], [189.0457, 205.0], [189.048096, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 119.967 Da; putative annotation: N/A; putative formula: C6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolLyoph:scan:4055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337975", "EXTRACTSCAN": "16436", "SCANS": "16436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4920000000-0433af99a0d136764630"}, "peaks": [[57.034302, 68.0], [58.356701, 34.0], [59.013599, 250.0], [61.461899, 41.0], [69.0345, 55.0], [70.438904, 33.0], [71.013802, 338.0], [73.025902, 50.0], [73.029404, 473.0], [83.050003, 73.0], [85.029602, 217.0], [87.008598, 258.0], [89.024101, 142.0], [96.959702, 72.0], [97.029404, 178.0], [101.024399, 592.0], [103.040199, 98.0], [113.024399, 119.0], [115.039902, 136.0], [120.996399, 813.0], [123.5, 41.0], [127.040604, 52.0], [131.035507, 59.0], [139.076508, 130.0], [151.076401, 142.0], [161.024307, 745.0], [161.045197, 60.0], [161.164703, 42.0], [163.061203, 999.0], [163.074707, 51.0], [169.087006, 342.0], [179.035294, 130.0], [194.737701, 37.0], [195.013504, 66.0], [209.154999, 61.0], [223.096207, 45.0], [239.070206, 42.0], [239.166397, 155.0], [265.107391, 45.0], [278.050903, 45.0], [283.028595, 121.0], [283.087708, 66.0], [283.119598, 416.0], [283.156006, 304.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 648.3518 Da; putative annotation: N/A; putative formula: C36H56O6S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337976", "EXTRACTSCAN": "16437", "SCANS": "16437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-759ffdc48fff8048590e"}, "peaks": [[59.012501, 97.0], [71.012604, 141.0], [73.0242, 16.0], [73.028198, 231.0], [81.032997, 16.0], [83.012604, 67.0], [85.028099, 18.0], [87.007301, 13.0], [89.0233, 79.0], [95.012299, 20.0], [96.999199, 24.0], [97.028198, 157.0], [101.023102, 999.0], [103.038803, 82.0], [113.023102, 47.0], [115.038803, 75.0], [119.0336, 40.0], [125.023201, 20.0], [131.033203, 23.0], [136.641693, 11.0], [143.033905, 180.0], [145.0495, 21.0], [161.044601, 936.0], [163.060104, 265.0], [205.071304, 112.0], [247.082199, 382.0], [265.093201, 137.0], [305.010406, 11.0], [325.114105, 356.0], [371.120514, 14.0], [536.736877, 12.0], [765.405273, 57.0], [811.40863, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Aminophenol (delta mass: 43.9945 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "152.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_NEG:scan:2693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337977", "EXTRACTSCAN": "16438", "SCANS": "16438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-5900000000-1d23f7ef484e79cb1fdf"}, "peaks": [[66.032097, 29.0], [66.0326, 57.0], [66.033096, 148.0], [66.0336, 407.0], [66.034203, 690.0], [66.034698, 894.0], [66.035202, 691.0], [66.035698, 400.0], [66.036201, 117.0], [67.028801, 29.0], [67.029404, 49.0], [67.0299, 59.0], [67.030403, 41.0], [67.030899, 21.0], [80.0504, 21.0], [80.051102, 18.0], [108.040199, 22.0], [108.041298, 41.0], [108.042297, 127.0], [108.043404, 399.0], [108.044502, 720.0], [108.045502, 999.0], [108.0466, 837.0], [108.047699, 499.0], [108.048698, 187.0], [108.049797, 37.0], [108.053703, 54.0], [108.054802, 135.0], [108.055801, 210.0], [108.0569, 241.0], [108.057999, 169.0], [108.058998, 80.0], [108.060097, 20.0], [109.0298, 20.0], [110.069397, 29.0], [110.070503, 78.0], [110.071602, 131.0], [110.072701, 156.0], [110.073799, 112.0], [110.074898, 61.0], [137.017593, 24.0], [137.019196, 38.0], [137.020706, 42.0], [137.022202, 28.0], [152.031693, 49.0], [152.033493, 99.0], [152.035202, 148.0], [152.037003, 133.0], [152.038803, 80.0], [152.040604, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 113.9925 Da; putative annotation: N/A; putative formula: H-2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:8174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337978", "EXTRACTSCAN": "16439", "SCANS": "16439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3934100000-da6f700993b506e79f58"}, "peaks": [[54.019001, 91.0], [59.012901, 170.0], [63.0802, 89.0], [68.995003, 158.0], [69.054398, 88.0], [71.0131, 135.0], [73.6408, 90.0], [89.023903, 159.0], [93.227203, 101.0], [103.571297, 113.0], [110.975403, 167.0], [112.985397, 999.0], [113.0243, 143.0], [121.029297, 136.0], [124.820702, 104.0], [125.0242, 188.0], [144.757202, 99.0], [169.014099, 641.0], [169.089401, 112.0], [178.754196, 105.0], [205.087006, 409.0], [219.4534, 112.0], [222.1418, 104.0], [227.068802, 115.0], [257.911407, 99.0], [265.242889, 123.0], [300.999512, 237.0], [327.123413, 710.0], [328.126709, 264.0], [349.104706, 121.0], [387.690613, 113.0], [452.535797, 120.0], [453.589111, 132.0], [477.177307, 166.0], [496.809601, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 162.0103 Da; putative annotation: N/A; putative formula: C12H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep2:scan:1680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337979", "EXTRACTSCAN": "16440", "SCANS": "16440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9501000000-c0c8a318531161dac16f"}, "peaks": [[59.013699, 234.0], [71.013901, 213.0], [72.993103, 43.0], [73.029602, 86.0], [75.008797, 22.0], [78.959099, 31.0], [79.957397, 14.0], [83.014, 45.0], [85.029602, 117.0], [87.008904, 54.0], [89.024498, 189.0], [95.014, 20.0], [96.960197, 999.0], [96.969498, 25.0], [97.011002, 12.0], [97.029503, 26.0], [98.955803, 13.0], [99.008797, 47.0], [101.024498, 336.0], [103.003502, 14.0], [109.029602, 21.0], [113.024498, 189.0], [119.035103, 78.0], [125.024498, 23.0], [127.040398, 27.0], [129.019501, 32.0], [131.035202, 30.0], [143.035004, 39.0], [145.050797, 33.0], [159.030502, 12.0], [161.045807, 98.0], [163.061493, 17.0], [176.901306, 10.0], [179.056305, 37.0], [193.035995, 26.0], [193.072006, 281.0], [205.072098, 16.0], [205.087494, 12.0], [221.067505, 12.0], [235.083099, 11.0], [260.873596, 22.0], [282.962585, 15.0], [309.11911, 29.0], [311.076813, 13.0], [317.135315, 12.0], [318.940308, 15.0], [319.104004, 28.0], [354.758087, 13.0], [355.068909, 36.0], [355.125702, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 186.0558 Da; putative annotation: N/A; putative formula: C7H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S2_W1:scan:1498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337980", "EXTRACTSCAN": "16441", "SCANS": "16441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-369fa5150e99fc1aefd9"}, "peaks": [[55.019402, 24.0], [59.014301, 25.0], [83.013702, 13.0], [85.0298, 41.0], [87.008904, 13.0], [99.044899, 48.0], [111.009399, 74.0], [113.024101, 33.0], [123.045898, 36.0], [125.0243, 177.0], [141.018494, 19.0], [141.054398, 14.0], [143.034897, 56.0], [167.035202, 161.0], [185.045898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_100RZM_GW-9591-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run516:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337981", "EXTRACTSCAN": "16442", "SCANS": "16442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-1220090000-9cbaf21cc7fe0d9f28aa"}, "peaks": [[87.008698, 11.0], [88.987999, 15.0], [89.024399, 320.0], [101.024498, 55.0], [113.024498, 35.0], [119.035103, 36.0], [143.035095, 23.0], [147.915802, 17.0], [147.925293, 14.0], [147.934097, 11.0], [161.0457, 54.0], [179.056198, 156.0], [202.078796, 219.0], [202.096405, 12.0], [202.101196, 24.0], [221.066895, 90.0], [251.059799, 24.0], [341.108887, 47.0], [503.161804, 999.0], [593.054993, 13.0], [593.193176, 615.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 44.0622 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:8648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337982", "EXTRACTSCAN": "16443", "SCANS": "16443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2940000000-288e1826650bd61fc5bf"}, "peaks": [[57.108002, 56.0], [59.012798, 78.0], [61.987301, 161.0], [89.023201, 54.0], [97.0159, 56.0], [113.159599, 44.0], [125.097, 46.0], [130.086899, 73.0], [148.897705, 52.0], [152.358002, 51.0], [181.071701, 404.0], [182.079895, 999.0], [183.055801, 94.0], [208.134201, 79.0], [220.992798, 119.0], [225.926102, 87.0], [226.068802, 411.0], [226.092102, 60.0], [226.110306, 55.0], [226.120407, 48.0], [226.144302, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:4 (delta mass: 759.5765 Da; putative annotation: N/A; putative formula: C44H77N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1526.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:3590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337983", "EXTRACTSCAN": "16444", "SCANS": "16444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0045000900-3125770bae003427cc05"}, "peaks": [[140.012405, 47.0], [155.261902, 10.0], [196.038101, 26.0], [259.243805, 67.0], [283.264709, 456.0], [284.2677, 26.0], [300.971802, 37.0], [303.233795, 563.0], [303.269501, 11.0], [304.236206, 32.0], [329.246185, 13.0], [480.31189, 46.0], [491.213104, 11.0], [546.004578, 12.0], [740.522888, 22.0], [766.540405, 999.0], [766.673584, 13.0], [767.539917, 83.0], [792.550415, 28.0], [793.555908, 13.0], [1219.851562, 11.0], [1526.129272, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 519.5042 Da; putative annotation: N/A; putative formula: C34H65NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.527000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337984", "EXTRACTSCAN": "16445", "SCANS": "16445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5060000900-de81fb364dadbc18cc0a"}, "peaks": [[78.959297, 478.0], [79.957497, 12.0], [96.969902, 109.0], [241.012604, 502.0], [259.023193, 192.0], [598.464172, 11.0], [616.473022, 25.0], [778.52533, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 406.3093 Da; putative annotation: N/A; putative formula: C26H46O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337985", "EXTRACTSCAN": "16446", "SCANS": "16446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11vr-9400020000-227d810c7962da7c912d"}, "peaks": [[55.018002, 141.0], [57.033699, 46.0], [59.010201, 78.0], [59.013, 836.0], [59.015701, 81.0], [62.820202, 45.0], [67.035103, 42.0], [71.013, 767.0], [73.028801, 306.0], [80.658997, 43.0], [83.013199, 177.0], [85.0289, 413.0], [89.023697, 234.0], [95.013496, 57.0], [99.008598, 109.0], [101.024002, 929.0], [113.0243, 360.0], [119.035004, 65.0], [159.0298, 46.0], [161.045395, 292.0], [195.298401, 56.0], [216.9953, 51.0], [403.306396, 277.0], [466.082001, 55.0], [565.358521, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 242.1155 Da; putative annotation: N/A; putative formula: C12H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:7855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337986", "EXTRACTSCAN": "16447", "SCANS": "16447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-6900000000-6a946d9b7afddf3b0f36"}, "peaks": [[50.594799, 58.0], [53.405701, 63.0], [56.8671, 66.0], [59.013199, 547.0], [60.9772, 72.0], [62.065201, 63.0], [66.536697, 74.0], [69.033997, 105.0], [71.013397, 336.0], [84.768204, 67.0], [85.029198, 214.0], [85.341003, 71.0], [88.7752, 72.0], [89.024101, 949.0], [91.911697, 78.0], [91.914299, 185.0], [92.4524, 66.0], [95.013603, 99.0], [101.024399, 435.0], [104.127899, 70.0], [113.024498, 386.0], [119.035103, 195.0], [119.050499, 224.0], [125.024597, 321.0], [131.0354, 280.0], [133.779694, 82.0], [139.113205, 291.0], [143.035004, 107.0], [149.045502, 101.0], [169.014099, 561.0], [183.102493, 999.0], [184.106003, 106.0], [191.056107, 187.0], [240.232193, 75.0], [273.004089, 111.0], [300.999207, 127.0], [391.196503, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 369.2503 Da; putative annotation: N/A; putative formula: C20H35NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098382_n:scan:1913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337987", "EXTRACTSCAN": "16448", "SCANS": "16448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9700000000-232c5468f93cfefff7a2"}, "peaks": [[51.1404, 126.0], [59.012299, 973.0], [71.012398, 864.0], [73.027802, 236.0], [82.504204, 146.0], [82.717598, 191.0], [85.028099, 278.0], [87.423599, 205.0], [89.023003, 633.0], [101.022903, 786.0], [102.962097, 212.0], [113.023102, 767.0], [158.296997, 247.0], [161.044907, 999.0], [324.296112, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_108:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337988", "EXTRACTSCAN": "16449", "SCANS": "16449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9500000000-b5044239205277dee1ed"}, "peaks": [[50.419399, 220.0], [55.0033, 233.0], [57.033798, 616.0], [58.6366, 251.0], [59.012901, 665.0], [62.8857, 249.0], [64.260399, 229.0], [71.013298, 333.0], [72.991898, 999.0], [73.028702, 375.0], [83.048897, 261.0], [85.028603, 323.0], [87.0075, 740.0], [87.044601, 366.0], [97.0644, 462.0], [111.043701, 471.0], [111.080399, 285.0], [113.022102, 340.0], [121.0634, 342.0], [125.060097, 276.0], [128.760498, 253.0], [137.059494, 332.0], [137.0961, 714.0], [163.075394, 343.0], [181.085403, 457.0], [199.098602, 369.0], [243.086502, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 158.0581 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A15M_Neg_MS2_rep2:scan:303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337989", "EXTRACTSCAN": "16450", "SCANS": "16450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9854000000-4b6fba45ec6eac377ca9"}, "peaks": [[59.013802, 656.0], [71.013802, 413.0], [72.993103, 98.0], [73.029503, 347.0], [75.008797, 98.0], [78.959, 71.0], [80.965103, 93.0], [83.013802, 122.0], [85.029503, 489.0], [87.008698, 218.0], [89.0243, 296.0], [95.013802, 58.0], [96.960098, 75.0], [97.029503, 85.0], [99.008698, 192.0], [99.045097, 62.0], [101.024399, 570.0], [103.0401, 68.0], [109.029503, 72.0], [113.024399, 476.0], [115.0401, 99.0], [119.035004, 68.0], [127.0401, 285.0], [129.019302, 112.0], [131.035004, 156.0], [139.040207, 57.0], [143.035004, 126.0], [145.050598, 173.0], [161.045593, 94.0], [163.061203, 85.0], [177.076797, 315.0], [191.056, 146.0], [193.071594, 294.0], [201.070908, 333.0], [202.078796, 999.0], [203.081894, 90.0], [203.087097, 205.0], [207.087402, 60.0], [219.087601, 95.0], [263.103699, 70.0], [281.114197, 61.0], [323.13501, 257.0], [325.094513, 152.0], [325.104309, 142.0], [369.042908, 90.0], [369.082001, 293.0], [369.093109, 117.0], [369.103699, 264.0], [369.118713, 192.0], [369.141815, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 578.206 Da; putative annotation: N/A; putative formula: C26H36N4O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337990", "EXTRACTSCAN": "16451", "SCANS": "16451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h93-9710002000-83197bafd3e716ba9a91"}, "peaks": [[55.017601, 74.0], [57.033199, 24.0], [59.012501, 190.0], [59.0224, 20.0], [68.102699, 70.0], [68.997002, 32.0], [69.033096, 68.0], [71.012497, 761.0], [72.9916, 22.0], [73.028099, 487.0], [77.029099, 32.0], [81.033096, 59.0], [83.007797, 27.0], [83.012497, 331.0], [85.028, 106.0], [85.999702, 55.0], [87.007401, 87.0], [89.023201, 22.0], [95.012604, 91.0], [97.028198, 438.0], [99.007599, 174.0], [101.023201, 743.0], [101.029999, 25.0], [107.625, 21.0], [109.028702, 22.0], [113.023201, 181.0], [114.031097, 19.0], [115.038803, 178.0], [119.034103, 38.0], [125.0233, 151.0], [131.034103, 24.0], [143.033997, 206.0], [161.044601, 999.0], [175.060303, 39.0], [193.070908, 49.0], [221.065994, 51.0], [235.082199, 198.0], [277.093597, 31.0], [291.108795, 175.0], [337.114014, 22.0], [369.140411, 151.0], [411.150696, 38.0], [453.161591, 84.0], [471.171295, 40.0], [505.333496, 20.0], [531.192627, 235.0], [615.213074, 164.0], [633.223816, 125.0], [693.245789, 648.0], [739.249084, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 258.1994 Da; putative annotation: N/A; putative formula: C18H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D12_564:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337991", "EXTRACTSCAN": "16452", "SCANS": "16452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-9700800000-bb8cff2ac00233fb353e"}, "peaks": [[50.696999, 53.0], [51.4664, 48.0], [59.013, 237.0], [71.0131, 401.0], [73.0289, 137.0], [85.0289, 128.0], [89.0242, 91.0], [101.0243, 389.0], [113.024399, 198.0], [161.045395, 361.0], [375.211304, 81.0], [417.249512, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6aS)-1,2,10-Trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-9-ol (delta mass: 357.167 Da; putative annotation: N/A; putative formula: C23H23N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_GE6_01_3128:scan:234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337992", "EXTRACTSCAN": "16453", "SCANS": "16453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066s-0093000000-6ef208dce3e431ddac54"}, "peaks": [[144.398697, 212.0], [234.073196, 172.0], [235.040207, 108.0], [248.082794, 348.0], [250.031494, 275.0], [261.038208, 256.0], [264.079712, 160.0], [265.08609, 999.0], [266.061493, 334.0], [267.140503, 89.0], [277.091309, 97.0], [278.032013, 145.0], [295.096405, 464.0], [338.152191, 270.0], [341.125488, 200.0], [356.150604, 874.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQA00187 PE(16:0/8,9-EET) (delta mass: 66.9487 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ36:scan:10602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337993", "EXTRACTSCAN": "16454", "SCANS": "16454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0233000900-9371597a0fe03e8efe73"}, "peaks": [[99.132797, 38.0], [99.134003, 52.0], [99.135201, 49.0], [100.932098, 54.0], [100.933296, 76.0], [100.934502, 75.0], [100.935799, 54.0], [107.901299, 40.0], [107.902603, 48.0], [107.9039, 39.0], [115.919998, 53.0], [115.921501, 57.0], [115.922997, 41.0], [117.015602, 41.0], [117.017097, 54.0], [117.0187, 53.0], [117.020203, 39.0], [158.972504, 44.0], [158.974899, 60.0], [158.977295, 57.0], [179.105896, 49.0], [179.108704, 61.0], [179.111603, 51.0], [255.221298, 130.0], [255.226196, 251.0], [255.231094, 360.0], [255.235992, 308.0], [255.240906, 185.0], [255.245804, 76.0], [301.208801, 40.0], [301.215088, 58.0], [301.221313, 57.0], [301.2276, 40.0], [319.212311, 88.0], [319.219086, 173.0], [319.225891, 258.0], [319.232788, 242.0], [319.239594, 152.0], [319.24649, 68.0], [335.247314, 46.0], [335.254608, 56.0], [335.261993, 48.0], [754.424927, 133.0], [754.449829, 438.0], [754.47467, 760.0], [754.499512, 999.0], [754.524414, 782.0], [754.549316, 457.0], [754.574219, 156.0], [754.599121, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-pyruvic acid (delta mass: 84.9814 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_AX3T2:scan:556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337994", "EXTRACTSCAN": "16455", "SCANS": "16455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-5f4663aeb855628b8558"}, "peaks": [[116.071098, 108.0], [130.0858, 115.0], [150.948502, 247.0], [172.977005, 66.0], [202.052994, 999.0], [215.0495, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 178.0472 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC12:scan:1004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337995", "EXTRACTSCAN": "16456", "SCANS": "16456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0926340000-0f05bd803e538b29e559"}, "peaks": [[101.027298, 366.0], [143.034805, 556.0], [143.038605, 489.0], [161.040802, 574.0], [161.0448, 999.0], [161.046799, 449.0], [161.046799, 901.0], [161.048798, 263.0], [161.048798, 287.0], [161.048798, 651.0], [162.050598, 355.0], [162.909393, 235.0], [177.0392, 421.0], [179.027893, 440.0], [221.069397, 375.0], [281.088104, 440.0], [281.088104, 611.0], [281.509186, 245.0], [341.105194, 208.0], [341.108185, 300.0], [341.108185, 471.0], [341.111115, 315.0], [341.111115, 375.0], [341.114014, 324.0], [383.118103, 651.0], [383.118103, 675.0], [383.121185, 309.0], [383.121185, 333.0], [383.121185, 477.0], [383.127502, 537.0], [384.7995, 223.0], [425.129211, 223.0], [425.132507, 300.0], [425.132507, 351.0], [425.135803, 651.0], [425.135803, 679.0], [443.145996, 272.0], [443.145996, 291.0], [443.149414, 259.0], [503.164886, 287.0], [545.168213, 235.0], [545.175598, 250.0], [545.175598, 272.0], [545.175598, 361.0], [545.179321, 346.0], [545.186829, 342.0], [587.136597, 397.0], [587.179016, 269.0], [587.1828, 421.0], [587.190491, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 371.1214 Da; putative annotation: N/A; putative formula: C16H21NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_F3:scan:651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337996", "EXTRACTSCAN": "16457", "SCANS": "16457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9l-9300000000-350938d89664fb421f0e"}, "peaks": [[51.6199, 160.0], [55.006901, 150.0], [59.013302, 552.0], [59.942402, 183.0], [66.316101, 164.0], [67.537804, 174.0], [68.887199, 158.0], [69.392601, 161.0], [71.013496, 461.0], [78.801903, 192.0], [84.121201, 174.0], [89.024101, 999.0], [91.540398, 233.0], [101.0242, 251.0], [125.024902, 425.0], [149.045395, 274.0], [174.772202, 193.0], [195.093704, 202.0], [293.088806, 333.0], [313.070496, 234.0], [400.761414, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 227.1161 Da; putative annotation: N/A; putative formula: C11H17NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:4980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337997", "EXTRACTSCAN": "16458", "SCANS": "16458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074s-9610000000-23ae139710aa7aaadf18"}, "peaks": [[55.9729, 161.0], [57.051998, 161.0], [58.0284, 406.0], [58.461102, 196.0], [59.012402, 656.0], [61.231998, 172.0], [64.093102, 168.0], [71.012398, 403.0], [71.226402, 170.0], [75.007004, 325.0], [75.9758, 184.0], [85.028099, 999.0], [87.007004, 244.0], [90.149498, 187.0], [91.804901, 214.0], [95.012398, 287.0], [99.007103, 270.0], [113.022903, 783.0], [121.028, 450.0], [127.204498, 180.0], [129.016907, 234.0], [154.122498, 655.0], [178.281998, 213.0], [193.601593, 200.0], [196.709702, 187.0], [198.112701, 894.0], [244.121994, 220.0], [249.033493, 211.0], [257.65509, 208.0], [320.150085, 549.0], [496.182404, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 284.1267 Da; putative annotation: N/A; putative formula: C15H24OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337998", "EXTRACTSCAN": "16459", "SCANS": "16459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6590000000-bec61e71a0ed75145cb3"}, "peaks": [[57.033298, 108.0], [59.0126, 158.0], [59.112, 13.0], [69.033096, 17.0], [71.012398, 130.0], [71.048897, 29.0], [72.991798, 27.0], [75.007202, 38.0], [81.069901, 20.0], [83.583801, 18.0], [85.028, 256.0], [87.007599, 32.0], [89.0233, 44.0], [90.763603, 19.0], [94.827904, 18.0], [95.012802, 60.0], [96.997299, 20.0], [99.007401, 64.0], [103.002197, 50.0], [109.7201, 20.0], [113.023003, 240.0], [115.002197, 29.0], [117.017601, 46.0], [125.095802, 24.0], [129.017502, 24.0], [148.084, 18.0], [151.111801, 144.0], [158.308701, 19.0], [175.0242, 50.0], [191.243195, 18.0], [195.138397, 98.0], [239.128906, 999.0], [283.119995, 401.0], [322.531311, 20.0], [459.151093, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 139.0637 Da; putative annotation: N/A; putative formula: C7H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:1971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017337999", "EXTRACTSCAN": "16460", "SCANS": "16460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-b3552565dd9f7b440779"}, "peaks": [[57.033298, 122.0], [58.767899, 71.0], [59.012402, 540.0], [60.077, 71.0], [64.486397, 86.0], [71.012398, 321.0], [73.028099, 83.0], [75.007301, 179.0], [78.287598, 80.0], [83.759399, 84.0], [85.028, 532.0], [87.007301, 136.0], [89.022903, 122.0], [95.012497, 209.0], [96.958801, 307.0], [99.007301, 230.0], [113.023102, 395.0], [123.031097, 189.0], [138.054794, 999.0], [172.408203, 100.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 142.0265 Da; putative annotation: N/A; putative formula: C6H6O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:1426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338000", "EXTRACTSCAN": "16461", "SCANS": "16461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9501000000-8a6bac1ae3ef610394b5"}, "peaks": [[55.017601, 173.0], [59.012501, 434.0], [62.285301, 101.0], [71.008797, 120.0], [71.012497, 999.0], [71.7995, 93.0], [73.028099, 319.0], [83.584702, 101.0], [84.589897, 98.0], [85.028297, 524.0], [86.373703, 95.0], [95.012299, 97.0], [101.023003, 607.0], [105.675499, 94.0], [107.1297, 85.0], [109.707802, 105.0], [113.023003, 307.0], [141.017197, 239.0], [161.044006, 139.0], [161.3936, 107.0], [178.007797, 110.0], [303.071991, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 322.1661 Da; putative annotation: N/A; putative formula: C15H34O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:6747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338001", "EXTRACTSCAN": "16462", "SCANS": "16462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9508050000-0528762d6e760040b33b"}, "peaks": [[55.177101, 60.0], [59.013699, 119.0], [71.013496, 239.0], [72.993103, 73.0], [75.008598, 337.0], [85.029099, 297.0], [91.899803, 69.0], [95.995003, 65.0], [101.024399, 88.0], [113.0242, 380.0], [168.975204, 60.0], [174.955704, 105.0], [175.025497, 137.0], [188.639404, 64.0], [233.775497, 74.0], [309.479614, 71.0], [315.744995, 67.0], [339.167114, 999.0], [453.202393, 139.0], [515.200317, 700.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 496.3035 Da; putative annotation: N/A; putative formula: C27H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:12473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338002", "EXTRACTSCAN": "16463", "SCANS": "16463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-7910000000-85345dfd550cd7dcfb8f"}, "peaks": [[52.339901, 123.0], [52.661598, 126.0], [59.013, 351.0], [60.456799, 127.0], [60.971199, 133.0], [68.133301, 145.0], [71.013199, 540.0], [89.024002, 999.0], [91.912399, 322.0], [91.914803, 227.0], [100.503403, 153.0], [101.0242, 412.0], [102.049698, 164.0], [107.428001, 154.0], [111.3395, 189.0], [112.985397, 757.0], [113.024002, 265.0], [124.844498, 158.0], [128.618805, 160.0], [131.034897, 379.0], [131.279495, 170.0], [149.0457, 339.0], [173.191696, 153.0], [174.956299, 310.0], [178.880402, 161.0], [203.744995, 171.0], [294.253296, 182.0], [294.888885, 177.0], [344.206787, 158.0], [355.661591, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 96.0084 Da; putative annotation: N/A; putative formula: C2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1060M_20210329_9wk_FBG:scan:4141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338003", "EXTRACTSCAN": "16464", "SCANS": "16464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9880000000-828be9e616ac37d445d1"}, "peaks": [[51.586102, 129.0], [53.41, 135.0], [56.528999, 131.0], [56.929298, 175.0], [58.754799, 140.0], [59.012699, 589.0], [66.016502, 121.0], [66.494499, 137.0], [68.232002, 125.0], [71.012703, 433.0], [73.749802, 130.0], [73.827003, 146.0], [75.289001, 126.0], [75.9217, 122.0], [76.283997, 137.0], [86.593002, 141.0], [89.023201, 944.0], [93.057297, 135.0], [95.087601, 143.0], [101.023102, 228.0], [102.195503, 123.0], [103.002502, 143.0], [103.936699, 130.0], [104.206001, 151.0], [104.207703, 154.0], [108.697701, 136.0], [113.023201, 188.0], [113.498901, 126.0], [116.927399, 124.0], [117.639297, 127.0], [119.0336, 511.0], [121.162598, 128.0], [125.293503, 121.0], [125.351799, 123.0], [129.542999, 135.0], [133.568298, 129.0], [138.031494, 131.0], [143.033493, 159.0], [161.044296, 150.0], [179.055099, 818.0], [210.773804, 154.0], [215.031799, 217.0], [219.108398, 728.0], [221.441498, 146.0], [236.9151, 287.0], [238.910797, 580.0], [242.296204, 124.0], [256.921509, 662.0], [266.604187, 139.0], [274.880188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380989-01_C21H22O7_3H-Furo[4,3,2-de]indeno[4,5-h]-2-benzopyran-3,6,9-trione, 1,6b,7,8,9a,10,11,11b-octahydro-11-hydroxy-1-(methoxymethyl)-9a,11b-dimethyl-, (1S,6bR,9aS,11R,11bR)- (delta mass: 386.1349 Da; putative annotation: N/A; putative formula: C15H31O5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8268:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338004", "EXTRACTSCAN": "16465", "SCANS": "16465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ko-0059000000-3feb84be4e4a89dcb3e0"}, "peaks": [[239.108307, 17.0], [251.072601, 14.0], [252.079895, 52.0], [267.103088, 856.0], [281.079895, 22.0], [326.116394, 99.0], [341.140015, 999.0], [342.142609, 57.0], [385.129395, 541.0], [386.12851, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 768.4345 Da; putative annotation: N/A; putative formula: C37H70O12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.491000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-01:scan:1789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338005", "EXTRACTSCAN": "16466", "SCANS": "16466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-9810000000-1be51864b11402065798"}, "peaks": [[50.565201, 73.0], [53.877201, 89.0], [59.0131, 508.0], [62.390099, 82.0], [71.013199, 699.0], [73.0289, 186.0], [73.3619, 83.0], [74.402496, 85.0], [77.392303, 101.0], [77.834801, 82.0], [80.235802, 108.0], [83.013397, 113.0], [83.536903, 85.0], [85.029099, 236.0], [85.460403, 88.0], [89.024002, 506.0], [90.793198, 91.0], [91.912102, 121.0], [95.311798, 83.0], [101.0243, 999.0], [112.985703, 250.0], [113.024399, 566.0], [117.983902, 93.0], [119.035004, 262.0], [143.035004, 143.0], [145.992798, 101.0], [159.030502, 122.0], [161.045807, 472.0], [179.056793, 102.0], [201.414398, 102.0], [221.0672, 259.0], [233.038696, 101.0], [242.973007, 103.0], [250.346603, 89.0], [293.592102, 98.0], [337.237488, 97.0], [348.017487, 109.0], [358.620789, 118.0], [493.413513, 100.0], [509.273407, 98.0], [536.798279, 107.0], [577.372986, 102.0], [633.396729, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 223.4039 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338006", "EXTRACTSCAN": "16467", "SCANS": "16467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2509000000-f5b3903aa84924882c7a"}, "peaks": [[59.012501, 77.0], [71.012398, 53.0], [72.015602, 14.0], [89.022903, 167.0], [90.026398, 46.0], [101.023102, 44.0], [102.026299, 17.0], [113.023399, 35.0], [114.026703, 21.0], [119.0336, 84.0], [120.037102, 30.0], [131.0336, 14.0], [143.034103, 34.0], [144.037292, 24.0], [149.044495, 11.0], [161.044907, 45.0], [162.047897, 34.0], [179.055695, 210.0], [180.058807, 155.0], [281.247986, 13.0], [341.108398, 176.0], [342.111511, 999.0], [343.112396, 14.0], [402.175995, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 526.1403 Da; putative annotation: N/A; putative formula: C17H36O12P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_5_HILICneg:scan:14293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338007", "EXTRACTSCAN": "16468", "SCANS": "16468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3922020000-2912a1186ce1df968b5a"}, "peaks": [[50.5513, 152.0], [59.014099, 392.0], [71.013802, 277.0], [73.029602, 355.0], [89.024803, 421.0], [101.024498, 636.0], [101.995697, 136.0], [113.024803, 193.0], [119.035202, 248.0], [143.035507, 180.0], [161.0457, 999.0], [162.049301, 405.0], [163.050507, 311.0], [179.057098, 489.0], [180.059402, 159.0], [181.061798, 154.0], [221.066299, 383.0], [222.070297, 195.0], [223.072296, 254.0], [263.079803, 176.0], [312.921906, 153.0], [370.813995, 136.0], [383.122009, 229.0], [385.124512, 383.0], [546.17157, 201.0], [547.177612, 664.0], [589.18042, 211.0], [705.204285, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arillatose B (delta mass: 114.0042 Da; putative annotation: N/A; putative formula: C5H7O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_RC4_01_8478:scan:263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338008", "EXTRACTSCAN": "16469", "SCANS": "16469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0700090000-472c059bb13b003edbfb"}, "peaks": [[160.015305, 185.0], [175.037903, 501.0], [175.090393, 50.0], [193.052704, 129.0], [257.040802, 103.0], [337.089813, 58.0], [409.095703, 59.0], [517.155518, 999.0], [518.167786, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 165.0769 Da; putative annotation: N/A; putative formula: C5H7N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338009", "EXTRACTSCAN": "16470", "SCANS": "16470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2902000000-82ba58b13a68980aeb2e"}, "peaks": [[71.013397, 278.0], [89.024597, 266.0], [90.027, 259.0], [91.028198, 272.0], [93.031197, 139.0], [101.023804, 493.0], [113.0242, 386.0], [119.032997, 164.0], [147.045105, 733.0], [147.061493, 145.0], [164.074707, 999.0], [164.246094, 158.0], [164.717896, 316.0], [165.187897, 215.0], [165.431793, 247.0], [168.014893, 582.0], [179.056595, 285.0], [179.145599, 152.0], [299.125793, 177.0], [341.110199, 607.0], [342.022888, 240.0], [343.46109, 253.0], [353.089294, 152.0], [385.110687, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Echoside C (delta mass: 86.0047 Da; putative annotation: N/A; putative formula: CH2N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338010", "EXTRACTSCAN": "16471", "SCANS": "16471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1410900000-232f132d45dbc49c6305"}, "peaks": [[50.347198, 46.0], [55.014999, 22.0], [59.014099, 117.0], [87.045601, 14.0], [101.025101, 23.0], [103.003998, 41.0], [113.025299, 12.0], [115.022003, 11.0], [116.929298, 41.0], [119.050697, 53.0], [131.035904, 18.0], [145.030807, 19.0], [156.034897, 11.0], [157.032196, 152.0], [163.041, 220.0], [175.042404, 148.0], [217.053207, 56.0], [227.074997, 25.0], [245.085205, 28.0], [259.065796, 14.0], [261.0448, 19.0], [289.075012, 163.0], [307.086212, 83.0], [331.087494, 33.0], [349.096191, 37.0], [435.114594, 45.0], [453.038696, 22.0], [453.122894, 999.0], [495.134094, 416.0], [495.227203, 11.0], [539.122925, 114.0], [539.280029, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 396.1272 Da; putative annotation: N/A; putative formula: C18H25N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:4125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338011", "EXTRACTSCAN": "16472", "SCANS": "16472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0313244900-24b2c60ec5df485564a1"}, "peaks": [[59.016899, 41.0], [73.033501, 57.0], [97.0271, 66.0], [101.025101, 61.0], [115.040901, 72.0], [125.030098, 90.0], [131.037903, 61.0], [143.037598, 48.0], [161.044907, 314.0], [179.053299, 233.0], [179.061798, 107.0], [180.056793, 72.0], [221.066101, 179.0], [221.077698, 40.0], [263.075806, 228.0], [305.093292, 93.0], [323.098297, 457.0], [341.109009, 432.0], [383.124207, 170.0], [383.154999, 79.0], [434.128601, 84.0], [434.633087, 56.0], [443.143799, 84.0], [467.143585, 130.0], [485.147003, 442.0], [503.158295, 60.0], [515.158325, 167.0], [515.193298, 91.0], [515.657715, 91.0], [545.169189, 250.0], [596.189697, 278.0], [596.694397, 392.0], [596.726318, 65.0], [605.2005, 33.0], [617.695923, 83.0], [626.716187, 301.0], [647.208801, 255.0], [648.201477, 68.0], [648.22467, 102.0], [665.209473, 207.0], [671.324585, 104.0], [677.221619, 261.0], [698.263428, 71.0], [707.226685, 640.0], [719.285217, 251.0], [737.243103, 708.0], [737.296814, 999.0], [737.351074, 200.0], [737.401611, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 606.9048 Da; putative annotation: N/A; putative formula: C31H13NO-1S7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_2c:scan:6818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338012", "EXTRACTSCAN": "16473", "SCANS": "16473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8924100000-14f81aa5d7a120db3fe3"}, "peaks": [[59.0126, 743.0], [61.858101, 180.0], [61.8736, 218.0], [64.770103, 186.0], [70.080704, 168.0], [71.012703, 835.0], [75.007202, 179.0], [78.957802, 846.0], [83.012604, 230.0], [87.007698, 218.0], [89.023003, 658.0], [91.097801, 196.0], [100.039299, 508.0], [101.023102, 999.0], [107.176697, 190.0], [111.480499, 203.0], [113.023201, 793.0], [119.033798, 596.0], [147.214905, 185.0], [152.9944, 405.0], [154.049896, 209.0], [161.044296, 264.0], [166.0495, 319.0], [175.516296, 211.0], [178.799393, 186.0], [202.071304, 225.0], [241.2164, 280.0], [255.232407, 273.0], [281.247986, 486.0], [302.650909, 520.0], [309.460907, 180.0], [350.234497, 922.0], [351.238495, 280.0], [378.267487, 335.0], [378.411804, 209.0], [394.990204, 197.0], [418.277313, 191.0], [436.378906, 223.0], [467.695312, 186.0], [637.480225, 289.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 382.1626 Da; putative annotation: N/A; putative formula: C19H26O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_2LM_BESC-13-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run199:scan:2149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338013", "EXTRACTSCAN": "16474", "SCANS": "16474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0209040000-5fd1083d283039042e42"}, "peaks": [[136.016693, 17.0], [137.024597, 16.0], [151.0401, 230.0], [161.0457, 17.0], [202.078796, 24.0], [310.121185, 12.0], [325.144592, 34.0], [328.131805, 28.0], [343.15509, 999.0], [343.192902, 11.0], [505.207886, 518.0], [505.338898, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 214.1209 Da; putative annotation: N/A; putative formula: C11H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B12_Apple_Apple2:scan:1031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338014", "EXTRACTSCAN": "16475", "SCANS": "16475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9203000000-41027d30d024c6d2e108"}, "peaks": [[57.033798, 209.0], [59.0131, 999.0], [69.033897, 22.0], [71.013496, 214.0], [71.049797, 30.0], [72.992302, 31.0], [73.028999, 194.0], [75.008301, 85.0], [81.034302, 110.0], [83.049896, 75.0], [85.029404, 118.0], [87.008102, 805.0], [87.045097, 113.0], [89.024002, 767.0], [95.050102, 34.0], [97.029297, 62.0], [97.065498, 32.0], [99.044601, 208.0], [101.060799, 76.0], [109.029404, 48.0], [109.065903, 38.0], [111.044701, 26.0], [113.060799, 36.0], [123.045502, 45.0], [123.081802, 27.0], [125.060997, 103.0], [135.081497, 27.0], [137.097702, 28.0], [143.034805, 37.0], [149.098007, 23.0], [167.108704, 73.0], [171.103104, 22.0], [183.103897, 23.0], [185.117996, 21.0], [187.060806, 342.0], [189.076904, 99.0], [195.139206, 49.0], [201.114899, 32.0], [229.071503, 29.0], [229.107697, 29.0], [241.144104, 23.0], [243.159698, 29.0], [245.102707, 33.0], [273.077698, 72.0], [273.132996, 45.0], [285.135712, 51.0], [285.172302, 23.0], [303.093689, 40.0], [303.145599, 660.0], [303.180603, 956.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 500.4813 Da; putative annotation: N/A; putative formula: C32H60N4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.527000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:6069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338015", "EXTRACTSCAN": "16476", "SCANS": "16476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-9500004000-b016e7e8785aad98befc"}, "peaks": [[52.051998, 28.0], [55.018002, 63.0], [55.690498, 30.0], [57.033401, 41.0], [59.012798, 475.0], [66.056198, 42.0], [68.994698, 73.0], [71.012901, 309.0], [71.1464, 29.0], [71.527397, 27.0], [72.991798, 33.0], [73.028503, 529.0], [76.681503, 29.0], [79.341698, 27.0], [83.0131, 162.0], [85.028603, 254.0], [87.0075, 46.0], [95.0121, 37.0], [99.007896, 99.0], [101.023399, 999.0], [112.9841, 46.0], [113.023201, 98.0], [113.915298, 39.0], [161.045105, 307.0], [303.285004, 53.0], [393.309998, 34.0], [615.521423, 630.0], [616.523499, 338.0], [617.526794, 75.0], [661.4422, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 288.1197 Da; putative annotation: N/A; putative formula: C17H22P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "724.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338016", "EXTRACTSCAN": "16477", "SCANS": "16477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0002900100-0057214ed2a150aaa73c"}, "peaks": [[119.051598, 29.0], [145.034195, 48.0], [190.029205, 18.0], [194.074295, 19.0], [290.185608, 48.0], [290.200806, 17.0], [316.172607, 332.0], [317.166687, 18.0], [403.444397, 10.0], [436.228699, 999.0], [436.277802, 31.0], [437.238708, 113.0], [512.128479, 23.0], [724.222412, 67.0], [724.356812, 72.0], [724.407898, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 149.0343 Da; putative annotation: N/A; putative formula: C5H3N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338017", "EXTRACTSCAN": "16478", "SCANS": "16478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-2902000000-216fb9206ae4876231fc"}, "peaks": [[59.016499, 52.0], [87.012703, 63.0], [89.025703, 734.0], [101.023102, 68.0], [113.025101, 144.0], [119.033897, 295.0], [131.0345, 310.0], [148.041397, 494.0], [148.049805, 82.0], [148.061295, 411.0], [149.045502, 743.0], [179.055801, 498.0], [341.112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 546.3189 Da; putative annotation: N/A; putative formula: C31H46O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338018", "EXTRACTSCAN": "16479", "SCANS": "16479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9800200000-da15e9b5cee110ed6ce3"}, "peaks": [[55.017502, 42.0], [57.033001, 36.0], [59.012501, 287.0], [71.012398, 999.0], [72.991699, 75.0], [73.028099, 331.0], [83.012398, 114.0], [85.028099, 435.0], [85.999496, 34.0], [87.007301, 89.0], [89.023003, 292.0], [95.012497, 72.0], [97.027901, 25.0], [99.007301, 138.0], [101.023003, 792.0], [113.023102, 550.0], [119.0336, 98.0], [125.023201, 29.0], [129.017899, 30.0], [133.028, 62.0], [135.0439, 409.0], [136.047195, 24.0], [139.038895, 27.0], [143.033905, 42.0], [159.029099, 78.0], [160.015396, 86.0], [161.023605, 174.0], [161.044296, 375.0], [179.033798, 73.0], [197.044495, 26.0], [295.061798, 59.0], [389.283295, 24.0], [417.279388, 65.0], [419.298096, 85.0], [421.271912, 61.0], [423.291412, 23.0], [435.290802, 182.0], [436.293488, 26.0], [437.305511, 52.0], [451.284912, 29.0], [453.301605, 169.0], [455.316711, 85.0], [469.294403, 34.0], [487.3078, 35.0], [497.290588, 77.0], [499.303589, 44.0], [599.357788, 52.0], [617.368225, 32.0], [631.347778, 78.0], [661.357117, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 298.0387 Da; putative annotation: N/A; putative formula: C8H15N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D7_666:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338019", "EXTRACTSCAN": "16480", "SCANS": "16480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-6982000000-3f61f99fb0b47d38a503"}, "peaks": [[54.0728, 46.0], [55.3228, 45.0], [59.013, 180.0], [67.502403, 49.0], [67.814201, 45.0], [68.723099, 53.0], [71.0131, 138.0], [82.789703, 47.0], [89.0243, 67.0], [89.1884, 54.0], [96.205803, 50.0], [101.0243, 61.0], [109.171501, 53.0], [151.060806, 999.0], [215.029495, 61.0], [221.205795, 57.0], [257.019806, 213.0], [277.025391, 591.0], [290.419891, 53.0], [294.561707, 53.0], [302.599792, 55.0], [358.687286, 56.0], [369.072388, 111.0], [389.083191, 61.0], [447.149811, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 444.2356 Da; putative annotation: .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-; putative formula: C22H36O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:11257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338020", "EXTRACTSCAN": "16481", "SCANS": "16481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9811010000-fa36b0e70d7570f7afde"}, "peaks": [[51.918598, 78.0], [52.4995, 74.0], [56.0793, 79.0], [57.727299, 76.0], [57.982101, 75.0], [59.0131, 848.0], [64.903198, 80.0], [68.903503, 75.0], [70.925003, 73.0], [71.0131, 829.0], [73.028702, 108.0], [78.685898, 78.0], [83.013199, 79.0], [83.049698, 153.0], [85.0289, 267.0], [86.240799, 82.0], [87.476196, 75.0], [89.024002, 944.0], [91.913002, 98.0], [101.024101, 896.0], [113.0243, 999.0], [119.034798, 285.0], [121.029503, 230.0], [125.024101, 145.0], [139.428802, 84.0], [151.388901, 88.0], [152.996002, 100.0], [154.120895, 84.0], [155.169098, 85.0], [161.045395, 234.0], [162.661407, 90.0], [169.014297, 295.0], [178.013702, 80.0], [179.056198, 146.0], [189.092194, 120.0], [190.860992, 81.0], [205.087097, 124.0], [223.170502, 97.0], [223.502899, 96.0], [240.600098, 82.0], [253.181198, 203.0], [311.129211, 282.0], [315.263397, 95.0], [381.378998, 90.0], [415.233612, 135.0], [431.356903, 89.0], [438.134491, 87.0], [508.991394, 91.0], [577.286682, 266.0], [578.288818, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 648.3888 Da; putative annotation: (1S,2S,8.xi.,9.beta.,16.alpha.,17.xi.)-2,16,20,22-Tetrahydroxy-9,10,14-trimethyl-11-oxo-4,9-cyclo-9,10-secocholesta-5,24-dien-1-yl .beta.-D-glucopyranoside; putative formula: C36H56O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338021", "EXTRACTSCAN": "16482", "SCANS": "16482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9710000000-0b334f7b275cee79ee55"}, "peaks": [[59.012798, 999.0], [64.897797, 42.0], [71.012802, 495.0], [73.028503, 168.0], [75.007698, 154.0], [83.012604, 72.0], [85.028503, 517.0], [87.007599, 76.0], [89.023399, 454.0], [89.870697, 43.0], [95.012901, 54.0], [98.574097, 40.0], [101.023399, 861.0], [113.023499, 505.0], [119.0336, 100.0], [124.0158, 165.0], [125.0233, 69.0], [143.0345, 113.0], [161.044998, 642.0], [179.055298, 87.0], [191.789703, 47.0], [219.376099, 285.0], [235.082199, 93.0], [250.224899, 43.0], [254.573807, 42.0], [289.423309, 40.0], [303.765198, 49.0], [385.310303, 225.0], [721.414795, 48.0], [739.430298, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380799-01!5-[5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid (delta mass: 186.1241 Da; putative annotation: Decanoic acid, 3,5-dihydroxy-; putative formula: C10H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090006:Yeast_dd_neg_5_lipid_2D_RP_HILIC:scan:900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338022", "EXTRACTSCAN": "16483", "SCANS": "16483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0491000000-a6f48c6a7c8403f4a556"}, "peaks": [[85.029701, 55.0], [126.133698, 39.0], [166.219193, 41.0], [185.118103, 673.0], [186.664505, 44.0], [203.128601, 999.0], [212.684402, 298.0], [238.055496, 38.0], [245.138794, 164.0], [304.360413, 55.0], [353.233002, 66.0], [365.210388, 40.0], [371.244202, 96.0], [399.881714, 41.0], [431.954315, 42.0], [479.693298, 41.0], [524.870605, 41.0], [543.635681, 40.0], [544.31543, 45.0], [843.808228, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 16-Hydroxy-4Z,7Z,10Z,13Z,17E,19Z-docosahexaenoic acid (delta mass: 344.2351 Da; putative annotation: 7(S),17(S)-Dihydroxy-8(E),10(Z),13(Z),15(E),19(Z)-docosapentaenoic acid; putative formula: C22H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_CX1T2:scan:1808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338023", "EXTRACTSCAN": "16484", "SCANS": "16484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029000000-07d637d3004aa6881840"}, "peaks": [[161.133499, 22.0], [205.123596, 55.0], [233.118103, 15.0], [234.125702, 40.0], [281.22699, 125.0], [299.23819, 16.0], [325.216797, 84.0], [343.227814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 295.1062 Da; putative annotation: (2R)-2-(.beta.-D-Glucopyranosyloxy)-2-phenylacetamide; putative formula: C14H17NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B5:scan:780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338024", "EXTRACTSCAN": "16485", "SCANS": "16485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9820000000-2614f6840e50d60f7587"}, "peaks": [[59.013199, 585.0], [71.013298, 611.0], [85.0289, 215.0], [89.0243, 999.0], [97.029297, 188.0], [101.024399, 200.0], [103.785202, 163.0], [107.050499, 240.0], [118.943901, 143.0], [125.024696, 505.0], [125.097504, 223.0], [149.045502, 287.0], [166.328705, 142.0], [169.086899, 186.0], [178.071793, 152.0], [198.377396, 166.0], [233.067993, 230.0], [293.087708, 493.0], [336.38269, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 192.0628 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338025", "EXTRACTSCAN": "16486", "SCANS": "16486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4900000000-b4d5ed602638233bde0f"}, "peaks": [[50.487701, 11.0], [55.017502, 13.0], [57.033001, 17.0], [59.012501, 179.0], [61.9869, 33.0], [62.6828, 13.0], [65.534401, 13.0], [66.577003, 11.0], [66.687401, 12.0], [71.012398, 144.0], [73.028099, 92.0], [74.989197, 14.0], [83.012497, 72.0], [83.824303, 12.0], [85.028099, 96.0], [89.023003, 74.0], [91.801102, 56.0], [99.007301, 41.0], [101.023003, 381.0], [102.257202, 16.0], [103.0382, 23.0], [111.194, 13.0], [113.023003, 73.0], [125.023102, 18.0], [143.033295, 18.0], [159.029007, 20.0], [161.044601, 87.0], [163.060699, 13.0], [193.052307, 22.0], [193.057495, 17.0], [193.070801, 999.0], [217.050201, 12.0], [232.128693, 15.0], [271.583801, 14.0], [339.128906, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 356.1265 Da; putative annotation: Diffractaic acid; putative formula: C20H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A6:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338026", "EXTRACTSCAN": "16487", "SCANS": "16487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-6906000000-331787dbb14d0d3a2451"}, "peaks": [[59.013199, 250.0], [71.013199, 401.0], [72.636101, 90.0], [78.958397, 92.0], [87.008102, 190.0], [89.023804, 522.0], [100.781799, 93.0], [101.024101, 113.0], [108.710403, 98.0], [113.024498, 109.0], [133.486496, 107.0], [149.4664, 111.0], [153.056595, 198.0], [166.027405, 296.0], [167.035202, 305.0], [181.050797, 686.0], [195.987793, 108.0], [210.417892, 105.0], [215.028198, 106.0], [313.109497, 366.0], [343.1203, 123.0], [356.546906, 106.0], [373.129913, 999.0], [388.981995, 101.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of Phlorin (delta mass: 150.0314 Da; putative annotation: \"\"2,4,6-Trihydroxyacetophenone\"\"; putative formula: C8H6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338027", "EXTRACTSCAN": "16488", "SCANS": "16488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3900000000-aa137019f78e3198e561"}, "peaks": [[51.579498, 54.0], [57.0345, 228.0], [59.013901, 76.0], [67.018898, 70.0], [78.959099, 64.0], [81.034599, 187.0], [83.013901, 180.0], [88.041397, 62.0], [91.458504, 295.0], [91.464897, 143.0], [93.034698, 84.0], [95.013802, 136.0], [97.029503, 179.0], [98.203903, 57.0], [99.044403, 52.0], [107.050102, 89.0], [109.029404, 259.0], [111.045097, 85.0], [121.0298, 94.0], [123.045502, 185.0], [125.024399, 999.0], [133.637405, 62.0], [135.0448, 141.0], [135.601898, 67.0], [136.834, 67.0], [137.024399, 314.0], [139.040894, 113.0], [149.024506, 205.0], [151.039993, 167.0], [164.010895, 104.0], [165.019104, 95.0], [167.034805, 199.0], [174.736801, 60.0], [177.019608, 280.0], [178.027603, 63.0], [179.035095, 216.0], [191.034897, 86.0], [197.045807, 891.0], [209.045197, 68.0], [211.041397, 72.0], [233.209, 64.0], [249.928101, 70.0], [289.070587, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 82.0373 Da; putative annotation: N/A; putative formula: CH2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.566000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_27.37:scan:2394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338028", "EXTRACTSCAN": "16489", "SCANS": "16489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0090100500-de4a619d7f1ab033b8fe"}, "peaks": [[196.0383, 12.0], [253.217606, 74.0], [255.232803, 21.0], [280.366302, 11.0], [281.248596, 999.0], [303.232697, 16.0], [304.235901, 19.0], [418.27179, 53.0], [436.282288, 129.0], [464.314514, 10.0], [700.525513, 581.0], [782.533875, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380672-01!2-[3-(6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl)-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid (delta mass: 921.0078 Da; putative annotation: N/A; putative formula: C43H27N3O9S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1512.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A9_GA9_01_3300:scan:362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338029", "EXTRACTSCAN": "16490", "SCANS": "16490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0902150000-298c3ef7d19aa0eae97b"}, "peaks": [[96.750099, 15.0], [111.083504, 20.0], [120.055496, 40.0], [121.066498, 12.0], [135.081497, 999.0], [136.087097, 47.0], [153.091095, 39.0], [161.910294, 16.0], [173.122406, 60.0], [179.073502, 36.0], [195.137497, 15.0], [245.203903, 13.0], [316.240387, 11.0], [328.240112, 13.0], [329.209686, 32.0], [331.190399, 116.0], [332.190399, 27.0], [333.202789, 40.0], [334.208008, 16.0], [347.222595, 13.0], [393.222687, 65.0], [432.224487, 16.0], [443.307709, 21.0], [451.289795, 10.0], [459.325409, 19.0], [469.278412, 39.0], [487.310608, 77.0], [488.330688, 10.0], [547.326416, 14.0], [590.301514, 23.0], [591.321228, 560.0], [592.325073, 130.0], [593.323914, 30.0], [817.278015, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 285.2017 Da; putative annotation: N/A; putative formula: C19H28NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl3:scan:6700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338030", "EXTRACTSCAN": "16491", "SCANS": "16491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6719300000-859c1b709084eacbb6d9"}, "peaks": [[59.012199, 181.0], [59.6689, 25.0], [61.266201, 24.0], [63.207699, 31.0], [65.240402, 27.0], [71.0121, 402.0], [72.015503, 74.0], [73.027702, 85.0], [85.027802, 130.0], [86.031502, 34.0], [89.022697, 238.0], [92.1884, 51.0], [92.193398, 49.0], [99.006699, 35.0], [101.022797, 377.0], [102.026299, 105.0], [106.106697, 31.0], [113.022697, 201.0], [119.033501, 126.0], [145.059097, 34.0], [151.002502, 33.0], [159.029099, 32.0], [159.2341, 32.0], [161.044098, 220.0], [162.047607, 83.0], [162.437103, 34.0], [171.411499, 31.0], [179.055099, 42.0], [180.057999, 36.0], [184.140503, 30.0], [255.026993, 45.0], [256.034698, 43.0], [271.024109, 44.0], [272.027313, 91.0], [300.026489, 365.0], [301.031189, 999.0], [301.066803, 56.0], [302.038513, 426.0], [414.546814, 37.0], [418.252594, 382.0], [464.089111, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 410.2301 Da; putative annotation: N/A; putative formula: C22H34O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:12353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338031", "EXTRACTSCAN": "16492", "SCANS": "16492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-8900010000-be70a3879065b191510a"}, "peaks": [[52.188099, 54.0], [54.831001, 56.0], [55.018101, 55.0], [55.888599, 50.0], [57.033901, 58.0], [59.0131, 477.0], [61.987701, 129.0], [66.722397, 55.0], [67.327599, 56.0], [69.244202, 49.0], [71.013298, 584.0], [73.0289, 143.0], [73.952103, 60.0], [75.859596, 64.0], [75.902397, 57.0], [80.181099, 62.0], [83.013298, 94.0], [85.029099, 198.0], [89.024002, 508.0], [91.914299, 88.0], [99.008301, 110.0], [101.024101, 999.0], [106.2201, 65.0], [112.985497, 493.0], [113.0243, 559.0], [119.034798, 274.0], [132.978806, 71.0], [143.035004, 109.0], [159.029999, 81.0], [161.045593, 263.0], [174.956604, 56.0], [175.337799, 68.0], [183.753998, 62.0], [223.630798, 65.0], [233.647507, 64.0], [248.960205, 141.0], [381.229004, 108.0], [392.985199, 67.0], [473.087097, 68.0], [543.281921, 219.0], [544.282471, 103.0], [564.731873, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) from NIST14 (delta mass: 67.9318 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:486_SFG-WM_n:scan:4156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338032", "EXTRACTSCAN": "16493", "SCANS": "16493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uec-1293110010-bc4257ba525f585cf0a8"}, "peaks": [[78.958099, 149.0], [87.251701, 29.0], [91.021202, 209.0], [96.968597, 45.0], [107.780098, 28.0], [116.105598, 29.0], [149.009003, 48.0], [152.994995, 315.0], [165.039597, 150.0], [166.040695, 36.0], [223.0009, 241.0], [223.027802, 137.0], [225.025101, 38.0], [241.011307, 865.0], [242.558197, 29.0], [259.020996, 51.0], [259.243713, 67.0], [283.263794, 999.0], [283.298096, 61.0], [297.038696, 145.0], [303.232513, 983.0], [305.032196, 55.0], [315.049408, 45.0], [419.255798, 329.0], [437.268005, 38.0], [439.225586, 31.0], [491.717102, 37.0], [581.30957, 279.0], [599.320923, 61.0], [601.281372, 40.0], [885.549011, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 400.1525 Da; putative annotation: N/A; putative formula: C25H25N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A1:scan:918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338033", "EXTRACTSCAN": "16494", "SCANS": "16494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-6910000000-8c1f440966987ad138c9"}, "peaks": [[53.339199, 185.0], [58.448002, 156.0], [59.0131, 674.0], [71.013199, 367.0], [80.323097, 178.0], [89.024002, 732.0], [91.917999, 255.0], [101.024498, 347.0], [119.035202, 305.0], [142.543396, 202.0], [145.625, 217.0], [153.018997, 252.0], [154.027496, 798.0], [169.050598, 999.0], [189.183899, 198.0], [197.237793, 179.0], [214.065002, 216.0], [268.259613, 225.0], [295.298492, 212.0], [399.147797, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 120.041 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338034", "EXTRACTSCAN": "16495", "SCANS": "16495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2c-2931010000-e4a16a348250ab94692d"}, "peaks": [[59.013, 217.0], [71.012802, 221.0], [73.028702, 97.0], [85.028503, 141.0], [87.007797, 267.0], [88.011398, 83.0], [88.039398, 284.0], [89.023201, 343.0], [100.0392, 151.0], [101.0233, 448.0], [105.018097, 153.0], [110.0242, 71.0], [112.0392, 391.0], [113.023598, 149.0], [119.0336, 347.0], [124.0392, 126.0], [128.0345, 242.0], [129.018097, 77.0], [130.050293, 138.0], [131.033905, 106.0], [142.050201, 443.0], [154.049606, 200.0], [160.060699, 598.0], [161.044601, 193.0], [166.050507, 77.0], [172.061005, 299.0], [178.070801, 75.0], [179.056107, 210.0], [184.060898, 384.0], [190.072098, 240.0], [196.060806, 109.0], [200.055603, 80.0], [202.071899, 231.0], [214.071899, 334.0], [219.051697, 82.0], [221.066803, 140.0], [226.072006, 115.0], [232.082596, 137.0], [244.082001, 137.0], [251.075806, 264.0], [262.094086, 210.0], [274.092804, 98.0], [279.046509, 141.0], [292.105713, 69.0], [322.113312, 139.0], [340.125092, 421.0], [373.133514, 74.0], [472.139008, 75.0], [495.942902, 81.0], [502.150604, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 194.0425 Da; putative annotation: N/A; putative formula: C6H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:9478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338035", "EXTRACTSCAN": "16496", "SCANS": "16496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7936000000-56e9698f78eb094d497f"}, "peaks": [[52.937302, 63.0], [54.309101, 55.0], [56.959599, 56.0], [58.442101, 56.0], [59.013, 352.0], [66.553802, 60.0], [71.0131, 214.0], [77.730598, 70.0], [79.811401, 69.0], [80.014397, 68.0], [83.049599, 603.0], [88.445702, 65.0], [89.023903, 305.0], [91.9133, 192.0], [107.302902, 63.0], [109.029297, 478.0], [117.036301, 64.0], [121.029297, 633.0], [124.902397, 65.0], [133.3965, 75.0], [146.037201, 112.0], [146.8293, 67.0], [161.060898, 107.0], [163.039993, 290.0], [167.837402, 67.0], [169.014297, 148.0], [179.054504, 70.0], [187.076508, 266.0], [189.0923, 202.0], [194.630005, 86.0], [205.087006, 528.0], [207.994293, 70.0], [224.076096, 71.0], [262.634705, 89.0], [265.785492, 70.0], [293.117798, 209.0], [300.027191, 362.0], [301.034302, 337.0], [355.1185, 999.0], [356.121094, 242.0], [357.792694, 83.0], [398.859985, 77.0], [447.091705, 99.0], [505.170502, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arg-Leu (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:17_b2t2_blank:scan:429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338036", "EXTRACTSCAN": "16497", "SCANS": "16497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-1190000000-0acce3abd4666529d067"}, "peaks": [[52.244598, 58.0], [52.404598, 50.0], [58.287498, 50.0], [72.458099, 52.0], [80.755203, 61.0], [113.5243, 47.0], [130.086807, 256.0], [131.082596, 61.0], [161.272095, 46.0], [200.1763, 329.0], [200.541702, 49.0], [244.166504, 611.0], [249.785507, 54.0], [268.396515, 51.0], [269.162811, 168.0], [286.188812, 999.0], [286.89389, 65.0], [302.683685, 61.0], [317.646912, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 220.1098 Da; putative annotation: N/A; putative formula: C13H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:8444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338037", "EXTRACTSCAN": "16498", "SCANS": "16498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-9730000000-d947476840b75bf1e42c"}, "peaks": [[52.021099, 75.0], [52.731701, 81.0], [58.577301, 76.0], [59.013, 453.0], [60.138302, 85.0], [60.503899, 82.0], [63.6059, 81.0], [66.5467, 71.0], [66.548798, 88.0], [67.2976, 84.0], [70.271698, 80.0], [70.553398, 88.0], [70.911301, 99.0], [71.013199, 365.0], [74.417397, 76.0], [78.458199, 93.0], [80.5065, 89.0], [87.961502, 100.0], [89.024101, 433.0], [90.4366, 106.0], [91.912598, 204.0], [91.915199, 135.0], [101.024399, 306.0], [119.034897, 141.0], [128.374603, 112.0], [160.0896, 278.0], [167.924896, 98.0], [175.112595, 999.0], [176.116501, 221.0], [185.286301, 97.0], [191.0354, 119.0], [197.946198, 99.0], [219.102295, 568.0], [220.106003, 114.0], [229.911804, 108.0], [245.262405, 96.0], [245.933701, 102.0], [291.115509, 103.0], [296.558685, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 154.097 Da; putative annotation: N/A; putative formula: C5H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:6870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338038", "EXTRACTSCAN": "16499", "SCANS": "16499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-8913000000-b991259c9606bbf50223"}, "peaks": [[59.012299, 560.0], [71.012497, 76.0], [72.9916, 113.0], [73.027702, 62.0], [75.007103, 84.0], [78.957497, 999.0], [85.028, 235.0], [87.007103, 66.0], [89.022797, 83.0], [90.005302, 53.0], [94.223396, 63.0], [96.967903, 343.0], [99.007004, 66.0], [101.000504, 103.0], [101.022903, 333.0], [105.2631, 51.0], [107.1912, 64.0], [112.984001, 131.0], [113.022797, 533.0], [124.006203, 97.0], [135.029694, 163.0], [141.015305, 473.0], [141.090897, 61.0], [150.979004, 63.0], [171.100906, 273.0], [175.0215, 105.0], [182.987106, 124.0], [183.003601, 224.0], [183.025497, 150.0], [193.034607, 64.0], [202.104904, 96.0], [203.110107, 75.0], [210.999695, 175.0], [219.105804, 103.0], [264.991791, 73.0], [265.105286, 119.0], [335.024597, 57.0], [346.9935, 48.0], [347.038513, 342.0], [347.131714, 633.0], [347.173309, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 334.1263 Da; putative annotation: N/A; putative formula: C12H10N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338039", "EXTRACTSCAN": "16500", "SCANS": "16500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-4901000000-1ecc2a2e4f5d36b60d95"}, "peaks": [[59.0112, 20.0], [59.013901, 245.0], [67.018898, 48.0], [68.995796, 135.0], [69.0345, 38.0], [71.013901, 100.0], [73.029503, 187.0], [78.010902, 25.0], [79.019096, 64.0], [81.0345, 40.0], [83.014, 120.0], [85.029602, 23.0], [85.065903, 581.0], [89.024399, 23.0], [91.457397, 19.0], [91.463303, 39.0], [95.014, 67.0], [97.029404, 57.0], [101.024399, 50.0], [107.013802, 236.0], [112.985603, 99.0], [113.024597, 43.0], [113.060997, 80.0], [115.039902, 79.0], [116.928802, 24.0], [123.008797, 363.0], [123.017403, 21.0], [124.016602, 277.0], [125.024498, 843.0], [129.055405, 23.0], [139.040207, 45.0], [141.019394, 56.0], [151.003998, 204.0], [165.020096, 17.0], [167.0354, 18.0], [168.006699, 92.0], [168.992798, 20.0], [169.014404, 999.0], [183.030106, 138.0], [189.077103, 16.0], [193.014404, 22.0], [211.025101, 151.0], [225.040695, 34.0], [253.035995, 29.0], [313.056213, 119.0], [331.067688, 148.0], [345.082489, 89.0], [373.078308, 256.0], [485.133606, 25.0], [503.140808, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 312.0852 Da; putative annotation: N/A; putative formula: C15H20O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:4486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338040", "EXTRACTSCAN": "16501", "SCANS": "16501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-71a0cf7df0aa5f8b3978"}, "peaks": [[57.033199, 16.0], [61.9869, 23.0], [71.012398, 11.0], [77.0382, 29.0], [79.053802, 17.0], [81.033302, 34.0], [81.916603, 10.0], [86.721901, 11.0], [88.387001, 12.0], [92.926903, 17.0], [93.033401, 48.0], [94.924103, 18.0], [96.958801, 45.0], [105.033501, 108.0], [121.028503, 82.0], [123.007698, 21.0], [123.043999, 396.0], [124.046997, 26.0], [125.023201, 184.0], [139.039001, 15.0], [149.023499, 271.0], [150.027298, 22.0], [151.039398, 17.0], [158.356293, 11.0], [161.0233, 16.0], [163.677704, 11.0], [165.018494, 999.0], [166.021896, 76.0], [167.0345, 45.0], [167.155899, 12.0], [169.013504, 105.0], [171.847107, 11.0], [203.498398, 13.0], [255.066101, 33.0], [273.077301, 129.0], [274.081604, 14.0], [288.882812, 26.0], [290.09021, 12.0], [303.052795, 16.0], [313.05661, 108.0], [314.060486, 16.0], [412.803314, 47.0], [435.132507, 57.0], [478.811188, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 266.0794 Da; putative annotation: N/A; putative formula: C8H11N8OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096823_n:scan:768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338041", "EXTRACTSCAN": "16502", "SCANS": "16502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-6900000000-75a6c696d135b0e4b2eb"}, "peaks": [[51.901901, 60.0], [54.0952, 66.0], [57.033199, 518.0], [59.012299, 304.0], [69.712196, 61.0], [71.012398, 201.0], [72.846603, 70.0], [88.897499, 78.0], [89.022903, 347.0], [91.5439, 87.0], [99.0438, 553.0], [101.022903, 313.0], [101.218597, 84.0], [113.023102, 116.0], [119.033798, 174.0], [124.015198, 224.0], [125.023102, 225.0], [131.070099, 375.0], [139.038895, 999.0], [161.045105, 191.0], [179.055496, 242.0], [194.225998, 84.0], [239.057205, 141.0], [285.447601, 91.0], [325.369904, 107.0], [366.969788, 91.0], [402.588013, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 484.4942 Da; putative annotation: N/A; putative formula: C26H60N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ar_neg:scan:8051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338042", "EXTRACTSCAN": "16503", "SCANS": "16503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-020u-9211022100-2bb3ae0b5853b892d1d5"}, "peaks": [[52.3815, 119.0], [53.8391, 116.0], [54.235802, 177.0], [54.310101, 126.0], [67.266602, 132.0], [77.931999, 175.0], [78.957603, 999.0], [92.215797, 336.0], [92.221199, 429.0], [109.344803, 181.0], [110.371002, 179.0], [126.419098, 168.0], [143.227493, 206.0], [210.999496, 477.0], [326.571686, 170.0], [396.546204, 179.0], [581.46167, 744.0], [623.475525, 537.0], [695.496216, 279.0], [713.502014, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 564.1396 Da; putative annotation: N/A; putative formula: C22H28N8O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B4:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338043", "EXTRACTSCAN": "16504", "SCANS": "16504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvj-9710121300-4df682d85dd713c0b98b"}, "peaks": [[59.014198, 64.0], [59.429501, 27.0], [64.123398, 29.0], [71.014099, 186.0], [72.993301, 52.0], [73.029999, 88.0], [78.959503, 46.0], [81.094803, 32.0], [83.014397, 40.0], [84.1306, 45.0], [84.857399, 36.0], [85.029701, 206.0], [87.0093, 174.0], [89.025299, 42.0], [96.960503, 999.0], [97.029999, 30.0], [98.956596, 72.0], [101.024902, 123.0], [103.040604, 42.0], [110.976402, 55.0], [113.024902, 595.0], [113.035004, 42.0], [115.004303, 72.0], [115.0401, 39.0], [119.364197, 29.0], [126.905296, 41.0], [131.035797, 105.0], [137.955002, 30.0], [143.036301, 37.0], [157.015305, 94.0], [161.046402, 97.0], [173.046295, 89.0], [175.025101, 258.0], [259.015106, 272.0], [259.047089, 42.0], [287.0336, 50.0], [381.080597, 35.0], [401.076385, 163.0], [419.088013, 62.0], [445.100403, 39.0], [489.410309, 36.0], [515.16687, 56.0], [533.119629, 35.0], [577.108826, 527.0], [599.193726, 36.0], [677.216003, 243.0], [757.173889, 780.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 244.0333 Da; putative annotation: N/A; putative formula: C8H8N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC4:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338044", "EXTRACTSCAN": "16505", "SCANS": "16505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-37b2a4c96e01635abdd6"}, "peaks": [[74.991203, 108.0], [87.009499, 155.0], [112.0382, 679.0], [144.044296, 596.0], [146.065201, 200.0], [189.009003, 199.0], [190.018402, 599.0], [190.050507, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 144.829 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.911000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338045", "EXTRACTSCAN": "16506", "SCANS": "16506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9702000000-53e9be2936523d1b625e"}, "peaks": [[55.017899, 55.0], [59.012798, 909.0], [71.012802, 749.0], [72.992104, 76.0], [73.028503, 232.0], [75.007797, 80.0], [78.958099, 144.0], [80.964203, 40.0], [83.012802, 129.0], [85.028503, 328.0], [87.007797, 112.0], [89.023399, 515.0], [95.012901, 72.0], [96.959099, 301.0], [96.968498, 57.0], [97.028702, 46.0], [99.008003, 77.0], [101.023399, 999.0], [102.026802, 52.0], [103.919098, 67.0], [111.008003, 38.0], [113.023499, 468.0], [116.927597, 63.0], [119.033997, 170.0], [125.023399, 75.0], [127.039299, 110.0], [127.8694, 46.0], [131.034103, 40.0], [142.875305, 59.0], [143.034393, 74.0], [144.872299, 66.0], [145.050095, 61.0], [157.862305, 60.0], [159.859695, 93.0], [161.0448, 158.0], [168.889603, 68.0], [174.955597, 41.0], [179.055695, 59.0], [193.071396, 507.0], [194.074997, 42.0], [201.088394, 39.0], [209.732101, 60.0], [224.861099, 69.0], [268.851196, 76.0], [281.960114, 57.0], [312.841797, 40.0], [317.936615, 205.0], [318.939606, 76.0], [319.934296, 357.0], [355.125885, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 42.0036 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF27_NEG:scan:1144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338046", "EXTRACTSCAN": "16507", "SCANS": "16507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-45086605410d55c9c4ac"}, "peaks": [[58.0732, 23.0], [69.497704, 24.0], [70.219498, 23.0], [71.0131, 39.0], [85.028603, 25.0], [92.0224, 23.0], [97.976601, 23.0], [100.003197, 37.0], [101.023804, 127.0], [102.026901, 111.0], [103.822998, 28.0], [113.023598, 53.0], [114.026901, 83.0], [123.044098, 37.0], [162.250595, 24.0], [163.060196, 280.0], [164.063599, 999.0], [173.470596, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 236.1419 Da; putative annotation: N/A; putative formula: C14H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:2772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338047", "EXTRACTSCAN": "16508", "SCANS": "16508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-9301000000-4337d4ef258787bbc672"}, "peaks": [[54.222099, 179.0], [57.033501, 259.0], [59.012798, 999.0], [69.0336, 294.0], [71.012901, 346.0], [72.991997, 265.0], [73.028503, 283.0], [73.071701, 172.0], [80.964104, 181.0], [83.048897, 189.0], [83.668999, 187.0], [85.028503, 639.0], [95.049103, 207.0], [96.959503, 498.0], [97.028801, 283.0], [113.023598, 352.0], [115.0382, 221.0], [116.927696, 207.0], [123.043701, 273.0], [125.023804, 222.0], [137.751099, 201.0], [145.050003, 215.0], [181.583694, 208.0], [193.123199, 177.0], [224.975601, 274.0], [249.152298, 230.0], [399.153992, 273.0], [399.202087, 689.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 442.1326 Da; putative annotation: N/A; putative formula: C22H18N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338048", "EXTRACTSCAN": "16509", "SCANS": "16509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2912000000-a6541bfca643d194588b"}, "peaks": [[59.013401, 51.0], [71.013702, 82.0], [73.029404, 101.0], [81.034401, 14.0], [83.013901, 35.0], [85.029404, 11.0], [87.0084, 13.0], [89.0243, 167.0], [95.013702, 14.0], [97.029503, 86.0], [99.0448, 14.0], [101.017502, 13.0], [101.0243, 383.0], [113.0243, 60.0], [115.039902, 40.0], [117.018997, 26.0], [119.034897, 84.0], [125.024002, 22.0], [131.034805, 14.0], [143.034897, 145.0], [161.045395, 999.0], [179.055893, 456.0], [221.066498, 231.0], [263.077606, 104.0], [281.087891, 84.0], [309.109985, 17.0], [310.112305, 14.0], [341.109406, 71.0], [383.069, 12.0], [383.119385, 382.0], [383.170013, 12.0], [425.130005, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 226.1568 Da; putative annotation: N/A; putative formula: C13H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_3_1ul:scan:6529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338049", "EXTRACTSCAN": "16510", "SCANS": "16510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-9841300000-afcb4826d73a3ce0e851"}, "peaks": [[55.0769, 90.0], [59.012798, 372.0], [61.9095, 83.0], [71.012802, 263.0], [71.856903, 109.0], [78.958, 270.0], [82.922897, 101.0], [83.310501, 92.0], [85.028397, 120.0], [89.023399, 323.0], [95.3489, 94.0], [96.9589, 362.0], [101.0233, 303.0], [109.965897, 88.0], [113.023399, 197.0], [118.4263, 83.0], [119.998596, 89.0], [128.245407, 105.0], [142.592896, 95.0], [146.045898, 88.0], [161.044296, 121.0], [163.039398, 200.0], [178.883896, 118.0], [179.055206, 148.0], [196.893997, 567.0], [225.149307, 999.0], [241.001495, 245.0], [303.463715, 100.0], [372.308502, 99.0], [372.423004, 100.0], [379.472504, 102.0], [387.153503, 91.0], [405.046204, 164.0], [405.213287, 640.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 264.0848 Da; putative annotation: N/A; putative formula: C5H13N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:3512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338050", "EXTRACTSCAN": "16511", "SCANS": "16511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-0509265000-def2bbfc2e13ec4e2caf"}, "peaks": [[71.013496, 46.0], [85.029099, 150.0], [101.024696, 245.0], [113.025803, 230.0], [161.045807, 206.0], [179.059296, 543.0], [221.069107, 201.0], [323.094788, 583.0], [341.100891, 999.0], [383.120514, 423.0], [420.223114, 554.0], [515.161682, 491.0], [545.174927, 379.0], [553.277283, 382.0], [574.792786, 195.0], [605.275879, 798.0], [605.330078, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 126.003 Da; putative annotation: N/A; putative formula: C9H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_VC2T2:scan:742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338051", "EXTRACTSCAN": "16512", "SCANS": "16512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-eabda44976d073b9a03f"}, "peaks": [[186.056503, 93.0], [204.063202, 999.0], [242.052002, 106.0], [245.085999, 214.0], [262.028107, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maesopsin (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:6167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338052", "EXTRACTSCAN": "16513", "SCANS": "16513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-7565a0b8e366b2e86e56"}, "peaks": [[243.064804, 13.0], [259.059998, 338.0], [260.063293, 30.0], [269.044403, 326.0], [270.047791, 28.0], [287.054993, 999.0], [287.083405, 15.0], [288.058197, 74.0], [311.055115, 14.0], [342.058014, 13.0], [403.195709, 89.0], [421.112396, 17.0], [431.096985, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 18.0106 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338053", "EXTRACTSCAN": "16514", "SCANS": "16514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0914000000-b8f3306c951f72cb0a9f"}, "peaks": [[57.033001, 141.0], [58.1353, 12.0], [59.213799, 13.0], [72.991699, 20.0], [93.033203, 61.0], [109.027901, 100.0], [119.049202, 18.0], [135.0439, 495.0], [139.448807, 15.0], [147.044006, 512.0], [150.031006, 49.0], [160.052002, 99.0], [163.038895, 23.0], [163.075394, 610.0], [164.047302, 33.0], [169.324707, 16.0], [175.075394, 146.0], [176.048401, 16.0], [177.055496, 34.0], [178.062103, 41.0], [193.0858, 20.0], [193.885696, 15.0], [205.086395, 306.0], [217.087997, 19.0], [222.7314, 15.0], [260.883606, 17.0], [261.134613, 65.0], [311.128815, 999.0], [329.138397, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3S,6R,12S)-6-Benzyl-3-butan-2-yl-9-(6,7-dihydroxyoctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (delta mass: 135.9746 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_25:scan:2239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338054", "EXTRACTSCAN": "16515", "SCANS": "16515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1164090000-f997f141b7ad97228b23"}, "peaks": [[50.880501, 22.0], [53.8545, 18.0], [61.510101, 19.0], [75.382401, 28.0], [76.814903, 28.0], [77.826897, 25.0], [91.865402, 28.0], [126.029701, 28.0], [131.852097, 28.0], [140.070404, 57.0], [223.145096, 163.0], [242.117004, 30.0], [243.134903, 327.0], [259.143311, 47.0], [276.171906, 54.0], [288.114288, 28.0], [298.601288, 26.0], [310.213593, 217.0], [328.223907, 199.0], [347.196289, 31.0], [392.121796, 29.0], [571.349182, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 93.0699 Da; putative annotation: N/A; putative formula: C5H7N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_28_EMR_04_N-21_AG_Hilic_neg-EMR_04_N-21_AG:scan:1256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338055", "EXTRACTSCAN": "16516", "SCANS": "16516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9200000000-bc74bae6a3db2c00289f"}, "peaks": [[59.013302, 90.0], [71.011902, 63.0], [87.007698, 17.0], [89.0214, 73.0], [92.065102, 999.0], [101.024696, 87.0], [113.023102, 79.0], [119.0336, 101.0], [161.045105, 39.0], [179.0522, 46.0], [212.961197, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 266.0948 Da; putative annotation: N/A; putative formula: C2H10N12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-ACR24c:scan:6677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338056", "EXTRACTSCAN": "16517", "SCANS": "16517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-6309000000-e01fc79d07d46dfc5872"}, "peaks": [[59.012199, 162.0], [63.489601, 60.0], [71.0121, 199.0], [72.216797, 70.0], [85.027901, 175.0], [87.007103, 77.0], [88.986603, 97.0], [89.022797, 171.0], [90.443497, 59.0], [92.189499, 194.0], [96.958504, 102.0], [101.022903, 143.0], [104.116402, 62.0], [113.0233, 166.0], [121.028099, 81.0], [126.884201, 69.0], [156.968094, 62.0], [175.039398, 99.0], [193.0495, 72.0], [278.741302, 77.0], [309.0784, 251.0], [323.093109, 230.0], [323.526886, 78.0], [324.099915, 326.0], [339.123993, 999.0], [362.851898, 88.0], [405.117401, 75.0], [470.854492, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 2'-monophosphate (delta mass: 307.0843 Da; putative annotation: N/A; putative formula: C18H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN24b:scan:1986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338057", "EXTRACTSCAN": "16518", "SCANS": "16518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9328000000-6c23a5531f121a40f222"}, "peaks": [[74.023201, 11.0], [78.957397, 862.0], [92.188499, 12.0], [92.193497, 11.0], [96.968002, 297.0], [111.007103, 13.0], [128.034103, 61.0], [134.045593, 92.0], [138.978104, 24.0], [143.044693, 76.0], [146.0439, 13.0], [150.978897, 38.0], [153.066299, 11.0], [160.005905, 18.0], [177.033295, 10.0], [179.045395, 12.0], [191.018494, 40.0], [192.989304, 15.0], [210.087708, 27.0], [211.000504, 184.0], [254.0784, 36.0], [254.402206, 10.0], [272.089294, 39.0], [303.313385, 11.0], [306.076294, 106.0], [344.031494, 25.0], [346.056213, 999.0], [346.088593, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 804.3582 Da; putative annotation: N/A; putative formula: C42H52N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "997.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent4:scan:7051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338058", "EXTRACTSCAN": "16519", "SCANS": "16519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-5900000000-96399bd65f2a4a7f214b"}, "peaks": [[71.012199, 185.0], [72.991402, 690.0], [73.027603, 32.0], [75.007103, 87.0], [82.836502, 29.0], [85.027802, 313.0], [89.022499, 157.0], [92.188797, 143.0], [94.353996, 25.0], [95.0121, 48.0], [101.022797, 155.0], [103.002098, 202.0], [113.022903, 870.0], [115.037697, 32.0], [129.018097, 84.0], [130.997192, 110.0], [131.033493, 97.0], [133.013107, 57.0], [136.476501, 32.0], [147.233994, 29.0], [157.014008, 36.0], [175.023499, 163.0], [193.034103, 999.0], [205.034103, 36.0], [272.640991, 36.0], [367.819885, 32.0], [436.394012, 40.0], [519.391602, 42.0], [861.38501, 60.0], [865.382324, 183.0], [921.382507, 46.0], [966.492798, 37.0], [980.590576, 46.0], [997.381714, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 30.0466 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_E8:scan:801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338059", "EXTRACTSCAN": "16520", "SCANS": "16520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rt-3940000000-c445677bdd22a0c33d1a"}, "peaks": [[51.150101, 52.0], [54.079399, 51.0], [55.607498, 55.0], [57.033699, 137.0], [59.0131, 128.0], [60.161201, 47.0], [71.0131, 127.0], [77.239403, 64.0], [78.4972, 71.0], [83.049896, 61.0], [87.008102, 120.0], [87.0448, 100.0], [89.023697, 116.0], [89.776299, 63.0], [97.029198, 69.0], [97.065399, 80.0], [99.0084, 87.0], [125.061798, 74.0], [137.060806, 92.0], [137.097305, 287.0], [146.826797, 76.0], [152.084106, 138.0], [153.056, 139.0], [162.902206, 62.0], [163.113007, 193.0], [165.019501, 192.0], [167.071701, 105.0], [180.042801, 623.0], [181.087402, 94.0], [181.123703, 225.0], [188.980301, 67.0], [195.029694, 208.0], [195.066101, 999.0], [205.534302, 65.0], [207.103806, 118.0], [210.053101, 597.0], [222.182602, 71.0], [225.041199, 217.0], [225.077103, 498.0], [225.112305, 310.0], [225.149994, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 424.2093 Da; putative annotation: N/A; putative formula: C22H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:11069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338060", "EXTRACTSCAN": "16521", "SCANS": "16521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-9722000000-202bde42433c8abb11a9"}, "peaks": [[58.295502, 113.0], [58.358601, 98.0], [59.0131, 999.0], [61.987701, 98.0], [62.184601, 88.0], [68.315903, 108.0], [71.013199, 347.0], [73.028801, 383.0], [80.080002, 119.0], [85.028999, 144.0], [86.604599, 99.0], [87.550301, 104.0], [88.106201, 97.0], [88.3283, 97.0], [89.023903, 382.0], [89.047897, 102.0], [91.912003, 132.0], [91.914497, 252.0], [101.024002, 569.0], [103.505402, 109.0], [111.044899, 231.0], [112.985603, 401.0], [113.0243, 348.0], [117.575302, 101.0], [122.021103, 102.0], [127.136597, 106.0], [131.269501, 128.0], [139.039993, 201.0], [158.821899, 102.0], [161.045593, 242.0], [173.045502, 322.0], [189.091293, 159.0], [197.611206, 108.0], [205.123398, 239.0], [234.925003, 128.0], [244.727798, 106.0], [262.842987, 113.0], [265.715393, 105.0], [269.371613, 110.0], [277.270691, 117.0], [279.196686, 144.0], [295.134613, 135.0], [308.919189, 107.0], [342.936493, 113.0], [353.1073, 132.0], [357.156006, 124.0], [362.837097, 124.0], [362.909485, 124.0], [367.176788, 161.0], [544.756775, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 318.0948 Da; putative annotation: N/A; putative formula: C13H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:1430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338061", "EXTRACTSCAN": "16522", "SCANS": "16522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-4900000000-eea33f41a369b55ad7d7"}, "peaks": [[59.013802, 93.0], [63.456001, 46.0], [67.018799, 73.0], [69.034302, 42.0], [71.013901, 204.0], [73.029297, 121.0], [75.008698, 44.0], [77.1754, 39.0], [78.959099, 51.0], [79.018898, 58.0], [81.0345, 78.0], [83.013702, 139.0], [83.050201, 176.0], [88.374001, 36.0], [88.969398, 43.0], [91.262299, 38.0], [91.460098, 175.0], [93.0345, 465.0], [95.013901, 56.0], [97.029503, 67.0], [101.024597, 63.0], [106.656799, 45.0], [107.013901, 372.0], [107.050301, 65.0], [109.029198, 139.0], [111.008904, 65.0], [111.045197, 292.0], [113.024101, 41.0], [118.144203, 42.0], [123.008698, 399.0], [124.016602, 231.0], [125.0243, 671.0], [135.044601, 61.0], [137.024094, 62.0], [151.003799, 223.0], [151.039902, 39.0], [153.019608, 67.0], [153.497696, 40.0], [155.035095, 173.0], [169.014206, 999.0], [173.046005, 119.0], [177.265793, 47.0], [196.063904, 49.0], [197.046906, 74.0], [211.025299, 196.0], [271.047791, 70.0], [313.057404, 140.0], [331.065491, 224.0], [366.939301, 60.0], [469.097992, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 27.853 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.962000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301355_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_1_Neg:scan:170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338062", "EXTRACTSCAN": "16523", "SCANS": "16523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-7943000000-91055653374bc31eeb2a"}, "peaks": [[50.602501, 142.0], [52.267101, 150.0], [59.012798, 402.0], [62.178398, 132.0], [71.012802, 530.0], [73.028702, 204.0], [84.283203, 140.0], [85.028503, 377.0], [87.007797, 186.0], [89.023598, 243.0], [94.507202, 154.0], [97.0103, 329.0], [101.023201, 307.0], [112.053596, 133.0], [112.984596, 999.0], [113.023499, 488.0], [115.019897, 211.0], [147.768799, 153.0], [157.032104, 239.0], [161.044693, 321.0], [164.926697, 320.0], [187.042099, 256.0], [218.569199, 375.0], [218.5952, 831.0], [279.078613, 160.0], [280.863312, 197.0], [303.14621, 221.0], [323.098999, 210.0], [324.851807, 207.0], [353.847107, 285.0], [369.113495, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 362.0716 Da; putative annotation: N/A; putative formula: C22H19O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_30_HILICneg:scan:14325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338063", "EXTRACTSCAN": "16524", "SCANS": "16524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074s-9813030100-7a91bf9a4f6d3dd7d9e4"}, "peaks": [[51.542801, 198.0], [59.014, 382.0], [62.465, 192.0], [67.707199, 242.0], [71.013901, 389.0], [73.0299, 414.0], [89.024902, 658.0], [90.248901, 185.0], [97.029999, 284.0], [99.129898, 210.0], [101.024803, 679.0], [113.025703, 266.0], [119.036003, 276.0], [161.045502, 999.0], [162.049301, 268.0], [163.049194, 197.0], [179.056305, 277.0], [221.066605, 660.0], [343.114685, 314.0], [383.118591, 331.0], [385.128693, 459.0], [427.134705, 284.0], [546.18042, 271.0], [547.179382, 882.0], [589.186401, 242.0], [705.198486, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 294.1109 Da; putative annotation: N/A; putative formula: C8H18N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S11_neg_2:scan:640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338064", "EXTRACTSCAN": "16525", "SCANS": "16525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300000000-0c96e4fc6ceb13a79dcc"}, "peaks": [[55.017799, 82.0], [57.0336, 94.0], [58.005199, 262.0], [59.012798, 999.0], [68.158203, 80.0], [68.9944, 110.0], [69.033501, 88.0], [71.013, 126.0], [72.992302, 104.0], [73.028503, 403.0], [79.018303, 103.0], [83.012703, 175.0], [85.028503, 120.0], [87.007896, 209.0], [87.044197, 87.0], [97.028503, 221.0], [99.007797, 241.0], [101.023102, 98.0], [103.465599, 81.0], [112.984497, 174.0], [113.023804, 210.0], [115.0392, 201.0], [122.7369, 97.0], [123.045403, 89.0], [143.070999, 164.0], [187.061005, 203.0], [193.050201, 101.0], [222.649002, 235.0], [340.088989, 100.0], [381.157013, 187.0], [427.171509, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Acetyl-2-hydroxybenzoic acid (delta mass: 156.0059 Da; putative annotation: N/A; putative formula: C6H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:7567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338065", "EXTRACTSCAN": "16526", "SCANS": "16526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009f-1910000000-d16767060c6285ab900f"}, "peaks": [[59.013, 38.0], [63.882099, 29.0], [69.820198, 31.0], [71.013199, 49.0], [75.008102, 51.0], [75.979599, 29.0], [87.0084, 42.0], [91.913399, 40.0], [93.034302, 244.0], [111.045097, 93.0], [111.081497, 58.0], [119.050003, 51.0], [122.034599, 34.0], [124.068001, 33.0], [125.024399, 55.0], [135.040405, 64.0], [135.045105, 653.0], [136.048599, 57.0], [137.024307, 109.0], [141.019897, 40.0], [155.0354, 51.0], [161.0242, 317.0], [163.039993, 163.0], [173.045197, 397.0], [173.081894, 273.0], [173.397003, 33.0], [175.040207, 43.0], [179.034897, 765.0], [180.0383, 80.0], [189.018799, 46.0], [191.035797, 39.0], [191.056, 999.0], [194.905106, 33.0], [197.082504, 41.0], [201.055405, 47.0], [216.0056, 49.0], [218.436295, 33.0], [223.258606, 33.0], [224.700699, 32.0], [244.001495, 50.0], [249.040695, 92.0], [259.024414, 59.0], [261.004395, 42.0], [265.331512, 33.0], [270.988586, 46.0], [275.020386, 112.0], [291.051697, 68.0], [303.014313, 49.0], [335.040497, 258.0], [335.077911, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 42.1013 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:8421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338066", "EXTRACTSCAN": "16527", "SCANS": "16527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0190000000-a776d6be7e8cc83b432b"}, "peaks": [[50.6241, 21.0], [57.2677, 22.0], [58.070499, 23.0], [63.412201, 25.0], [82.849899, 24.0], [84.645599, 26.0], [89.0242, 38.0], [91.912697, 38.0], [94.520203, 25.0], [96.835098, 25.0], [101.0606, 52.0], [110.0532, 29.0], [115.076302, 52.0], [133.795898, 34.0], [145.029297, 49.0], [158.581604, 30.0], [160.016602, 27.0], [161.024597, 78.0], [163.039993, 32.0], [175.040298, 40.0], [177.018997, 37.0], [189.019302, 46.0], [191.035507, 31.0], [205.013901, 218.0], [206.021805, 184.0], [214.926498, 170.0], [215.925705, 32.0], [217.985794, 37.0], [219.029694, 255.0], [220.034103, 39.0], [233.009003, 691.0], [233.019501, 43.0], [233.980606, 44.0], [260.932495, 56.0], [263.020111, 80.0], [265.035095, 999.0], [276.999298, 44.0], [278.942993, 77.0], [306.034607, 38.0], [307.010803, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 251.1269 Da; putative annotation: N/A; putative formula: C12H17N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "592.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:1096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338067", "EXTRACTSCAN": "16528", "SCANS": "16528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-6593110000-9c5bd57ea1116847e4e6"}, "peaks": [[59.014301, 736.0], [70.523499, 138.0], [71.014297, 392.0], [89.024803, 514.0], [101.025101, 255.0], [108.4543, 117.0], [112.817398, 108.0], [113.024498, 134.0], [119.035599, 283.0], [125.025803, 124.0], [162.137695, 153.0], [187.113403, 339.0], [188.116592, 172.0], [205.124695, 316.0], [206.127396, 311.0], [241.089401, 131.0], [249.114197, 337.0], [250.118393, 330.0], [276.243896, 131.0], [293.046509, 999.0], [308.030914, 140.0], [309.042114, 266.0], [327.052795, 278.0], [357.066193, 190.0], [383.261688, 126.0], [413.089386, 317.0], [496.10379, 245.0], [564.663818, 141.0], [571.582214, 120.0], [592.143372, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 602.243 Da; putative annotation: N/A; putative formula: C38H30N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338068", "EXTRACTSCAN": "16529", "SCANS": "16529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdk-9610100000-a30831680ce482cc85f2"}, "peaks": [[57.974201, 21.0], [59.009602, 21.0], [59.012402, 256.0], [71.012398, 297.0], [73.024002, 27.0], [73.028, 455.0], [78.957703, 86.0], [81.033203, 25.0], [83.012299, 124.0], [85.028, 39.0], [87.007103, 52.0], [89.023003, 305.0], [95.012398, 20.0], [96.9589, 257.0], [96.968201, 999.0], [97.028, 223.0], [99.007301, 49.0], [101.023003, 772.0], [113.023003, 134.0], [115.038902, 59.0], [117.054497, 69.0], [119.033798, 133.0], [125.023003, 99.0], [131.034103, 42.0], [131.923492, 19.0], [143.033798, 114.0], [145.048996, 51.0], [159.029205, 35.0], [159.065002, 31.0], [161.044403, 516.0], [179.055405, 205.0], [201.076599, 41.0], [205.75, 18.0], [216.928497, 23.0], [219.087006, 87.0], [221.066299, 248.0], [237.099503, 25.0], [263.077515, 31.0], [279.109406, 72.0], [308.12619, 20.0], [321.119385, 54.0], [381.139893, 41.0], [439.085114, 103.0], [441.162415, 222.0], [479.495605, 19.0], [483.1716, 40.0], [499.207489, 43.0], [515.07428, 20.0], [541.214783, 43.0], [661.254517, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 269.1727 Da; putative annotation: N/A; putative formula: C15H28NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338069", "EXTRACTSCAN": "16530", "SCANS": "16530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0369200000-4e9546cf65be1a5d8cab"}, "peaks": [[88.0411, 119.0], [116.020401, 16.0], [127.053398, 18.0], [136.066696, 15.0], [143.118103, 50.0], [144.044907, 15.0], [154.061798, 18.0], [160.030304, 20.0], [160.040894, 131.0], [160.059906, 20.0], [169.105698, 35.0], [169.130798, 27.0], [173.0439, 21.0], [179.045502, 17.0], [181.094696, 22.0], [182.118301, 26.0], [187.111298, 24.0], [188.116806, 18.0], [197.128403, 38.0], [204.028198, 44.0], [207.150101, 28.0], [209.130295, 23.0], [213.087006, 54.0], [239.163101, 20.0], [242.186203, 75.0], [254.195206, 61.0], [259.148193, 41.0], [260.126099, 26.0], [266.156586, 16.0], [269.160614, 42.0], [271.170685, 48.0], [284.170502, 19.0], [286.17569, 543.0], [288.192688, 33.0], [296.156189, 17.0], [298.185699, 25.0], [302.060913, 33.0], [328.18811, 128.0], [340.188293, 59.0], [350.089813, 18.0], [358.199799, 999.0], [370.19931, 148.0], [382.181793, 63.0], [388.212585, 38.0], [394.196198, 38.0], [412.194885, 39.0], [430.214386, 53.0], [448.121887, 41.0], [448.188599, 75.0], [448.235107, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 188.0494 Da; putative annotation: N/A; putative formula: C12H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097139_n:scan:146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338070", "EXTRACTSCAN": "16531", "SCANS": "16531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qa-9753000000-132af9ee3ac23db58495"}, "peaks": [[52.7435, 79.0], [59.012402, 309.0], [66.217102, 68.0], [68.178398, 71.0], [71.012398, 129.0], [72.991699, 216.0], [75.007401, 163.0], [80.007797, 90.0], [85.027901, 233.0], [87.007103, 104.0], [89.022903, 133.0], [95.263298, 79.0], [96.748596, 71.0], [96.958603, 999.0], [101.022697, 152.0], [111.0075, 353.0], [112.9869, 115.0], [113.023102, 390.0], [116.831902, 80.0], [129.018295, 135.0], [131.0345, 112.0], [152.916901, 210.0], [175.024002, 207.0], [185.611694, 92.0], [193.035995, 202.0], [193.052002, 109.0], [216.896103, 154.0], [219.031693, 171.0], [232.872498, 563.0], [238.879501, 163.0], [250.8862, 193.0], [260.873901, 378.0], [291.054291, 138.0], [329.033997, 83.0], [377.748993, 87.0], [380.813202, 98.0], [381.086792, 825.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dihydroxy-4-methylbenzoic acid (delta mass: 234.0525 Da; putative annotation: N/A; putative formula: C12H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338071", "EXTRACTSCAN": "16532", "SCANS": "16532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2930000000-01b062305e89cdcdbac4"}, "peaks": [[57.034599, 92.0], [59.013802, 62.0], [69.034698, 86.0], [81.034599, 148.0], [83.013901, 197.0], [93.0345, 120.0], [95.013901, 48.0], [95.050201, 119.0], [97.029602, 167.0], [105.034897, 41.0], [108.021896, 93.0], [109.029503, 834.0], [121.029602, 164.0], [122.0373, 155.0], [123.045303, 544.0], [125.024498, 292.0], [135.045303, 107.0], [137.024506, 378.0], [139.040405, 160.0], [145.0298, 52.0], [146.037598, 44.0], [147.045502, 42.0], [149.024307, 258.0], [150.032898, 62.0], [151.040298, 257.0], [159.045395, 94.0], [161.024994, 76.0], [161.061005, 80.0], [162.032394, 56.0], [163.040802, 51.0], [164.011307, 80.0], [165.019699, 58.0], [173.061295, 53.0], [175.040405, 55.0], [175.076904, 46.0], [176.0112, 41.0], [177.019608, 70.0], [179.035507, 71.0], [187.040298, 61.0], [188.048599, 61.0], [191.0354, 42.0], [203.071701, 184.0], [205.050293, 130.0], [215.071503, 162.0], [221.082397, 51.0], [245.082108, 400.0], [257.081909, 41.0], [289.072113, 999.0], [301.071991, 228.0], [401.089203, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of myo-inositol CollisionEnergy:102040 (delta mass: 46.0048 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P6_F1-F12_NEG:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338072", "EXTRACTSCAN": "16533", "SCANS": "16533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8900000000-d051eda4975e3796beab"}, "peaks": [[53.133999, 21.0], [54.073502, 19.0], [64.972, 19.0], [64.986, 21.0], [69.205704, 25.0], [83.013702, 38.0], [85.0289, 172.0], [87.005501, 53.0], [87.008301, 999.0], [94.836098, 20.0], [97.029503, 125.0], [99.008202, 301.0], [101.021103, 22.0], [101.024498, 126.0], [104.177002, 21.0], [113.0243, 49.0], [117.0187, 178.0], [118.438004, 24.0], [125.024597, 167.0], [129.019302, 20.0], [141.019302, 73.0], [159.030304, 24.0], [161.037994, 41.0], [161.0448, 545.0], [173.517105, 66.0], [173.526199, 206.0], [179.055405, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 162.0494 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_187_EF27-RtExud-NH4NO3-Norig-w5-12h_2__395:scan:4643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338073", "EXTRACTSCAN": "16534", "SCANS": "16534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4519000000-d526f63b3a0fbc1a9f25"}, "peaks": [[57.033401, 87.0], [59.012798, 124.0], [71.012901, 71.0], [73.028397, 35.0], [83.012901, 13.0], [89.023598, 92.0], [99.044296, 90.0], [101.023697, 100.0], [113.023903, 70.0], [119.034203, 35.0], [123.044098, 31.0], [125.023598, 35.0], [143.034302, 14.0], [161.044403, 301.0], [179.055099, 51.0], [233.065796, 12.0], [263.075592, 139.0], [323.096191, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 302.1888 Da; putative annotation: N/A; putative formula: C12H26N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_10:scan:3423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338074", "EXTRACTSCAN": "16535", "SCANS": "16535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-6900100000-5b6db4ab240f5a08c1ff"}, "peaks": [[53.616699, 116.0], [59.014099, 313.0], [59.5289, 106.0], [63.252399, 97.0], [71.011703, 120.0], [71.015503, 139.0], [72.990402, 104.0], [72.994598, 266.0], [75.009598, 253.0], [85.028801, 191.0], [89.022499, 135.0], [113.0242, 702.0], [131.031494, 163.0], [131.040604, 125.0], [146.412704, 167.0], [146.433701, 172.0], [178.248306, 131.0], [193.028595, 999.0], [193.050293, 228.0], [452.182098, 125.0], [495.231903, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 42.0164 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338075", "EXTRACTSCAN": "16536", "SCANS": "16536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0900000000-bec18b6b767863ccdcef"}, "peaks": [[79.054901, 20.0], [81.034302, 65.0], [83.049797, 26.0], [107.0448, 44.0], [109.021103, 11.0], [121.050102, 13.0], [123.029404, 231.0], [124.033699, 16.0], [131.035507, 29.0], [133.014893, 16.0], [135.029907, 15.0], [147.031494, 13.0], [149.011703, 18.0], [149.048096, 75.0], [149.084305, 15.0], [151.0271, 562.0], [152.030502, 44.0], [165.044403, 55.0], [175.029495, 70.0], [193.042206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 246.1256 Da; putative annotation: N/A; putative formula: C15H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338076", "EXTRACTSCAN": "16537", "SCANS": "16537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9520100000-3917112eb6d9f4fb32dd"}, "peaks": [[55.018101, 102.0], [57.033798, 164.0], [59.013, 791.0], [61.9874, 97.0], [67.018097, 75.0], [68.997498, 55.0], [71.013199, 999.0], [72.016502, 24.0], [72.9925, 286.0], [73.028702, 80.0], [75.008102, 442.0], [79.956703, 121.0], [83.013199, 63.0], [84.021103, 28.0], [85.028999, 804.0], [87.003403, 25.0], [87.008301, 411.0], [89.023903, 114.0], [92.082199, 29.0], [95.013397, 194.0], [96.959602, 136.0], [99.008499, 343.0], [103.003403, 82.0], [107.049896, 185.0], [113.024498, 998.0], [115.003601, 70.0], [117.019096, 95.0], [121.065697, 69.0], [129.019302, 30.0], [135.045105, 108.0], [136.053101, 391.0], [148.052399, 29.0], [149.060806, 458.0], [150.068802, 257.0], [151.077301, 108.0], [157.014297, 34.0], [163.076294, 36.0], [174.068207, 28.0], [175.024704, 402.0], [187.007294, 24.0], [193.034698, 51.0], [203.107697, 58.0], [204.115494, 72.0], [218.131195, 67.0], [219.138901, 565.0], [220.143204, 86.0], [263.128387, 573.0], [264.132294, 95.0], [438.178802, 161.0], [439.161194, 919.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro-ferulic acid sulfate (delta mass: 183.0551 Da; putative annotation: N/A; putative formula: C9H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338077", "EXTRACTSCAN": "16538", "SCANS": "16538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9450000000-26c82191b8d842dee1ad"}, "peaks": [[59.013802, 607.0], [67.316597, 28.0], [79.953102, 56.0], [79.957603, 931.0], [80.965401, 40.0], [91.990196, 35.0], [93.7314, 29.0], [96.9608, 230.0], [99.8256, 31.0], [108.022697, 133.0], [108.742798, 28.0], [119.0513, 45.0], [121.030296, 67.0], [123.046303, 40.0], [135.046204, 480.0], [147.384293, 34.0], [195.066498, 202.0], [275.023499, 999.0], [276.027313, 116.0], [314.194214, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 161.1496 Da; putative annotation: N/A; putative formula: C3H15N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Pl.la._1-E,2_01_16828:scan:437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338078", "EXTRACTSCAN": "16539", "SCANS": "16539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0893000000-34f9234d075b413e9e72"}, "peaks": [[67.207603, 54.0], [69.579498, 52.0], [83.048897, 68.0], [92.266701, 53.0], [100.323799, 46.0], [103.591698, 46.0], [109.071602, 42.0], [110.608803, 41.0], [113.950104, 48.0], [123.001099, 139.0], [127.039803, 44.0], [137.694901, 56.0], [137.929504, 44.0], [138.028503, 188.0], [150.948807, 45.0], [153.058899, 128.0], [154.054703, 57.0], [163.178894, 57.0], [179.056793, 65.0], [181.921707, 45.0], [182.021805, 117.0], [183.018097, 54.0], [186.169296, 45.0], [195.112, 110.0], [196.970993, 60.0], [197.044006, 898.0], [198.049606, 95.0], [201.074005, 69.0], [205.124802, 39.0], [209.123398, 56.0], [211.133896, 109.0], [212.140305, 316.0], [213.135498, 184.0], [214.929398, 110.0], [229.171906, 87.0], [230.151398, 999.0], [231.145905, 87.0], [232.063202, 49.0], [232.449905, 41.0], [242.194107, 64.0], [251.082993, 48.0], [254.132599, 102.0], [256.130096, 75.0], [262.112396, 49.0], [270.206512, 44.0], [314.207214, 106.0], [322.174194, 86.0], [340.189697, 116.0], [358.191498, 527.0], [358.286987, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 26.9746 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338079", "EXTRACTSCAN": "16540", "SCANS": "16540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3901000000-64a455232d1de8adb8c2"}, "peaks": [[59.0135, 92.0], [59.013901, 94.0], [68.716103, 69.0], [68.716599, 89.0], [71.0131, 115.0], [71.013702, 167.0], [71.014297, 149.0], [71.014801, 87.0], [89.021797, 63.0], [89.022598, 173.0], [89.023399, 307.0], [89.0242, 430.0], [89.025002, 376.0], [89.025703, 227.0], [89.026497, 88.0], [96.959801, 79.0], [101.022903, 97.0], [101.023804, 133.0], [101.024803, 110.0], [101.025703, 62.0], [113.022003, 69.0], [113.023201, 112.0], [113.0243, 123.0], [113.025497, 82.0], [115.0019, 74.0], [115.003098, 106.0], [115.004303, 92.0], [119.032997, 96.0], [119.034203, 157.0], [119.0355, 180.0], [119.036697, 124.0], [119.037903, 62.0], [133.009094, 113.0], [133.010605, 322.0], [133.011993, 646.0], [133.013504, 993.0], [133.014893, 999.0], [133.016403, 637.0], [133.017807, 295.0], [179.052307, 84.0], [179.054596, 142.0], [179.056793, 182.0], [179.059097, 138.0], [179.061401, 77.0], [325.101593, 119.0], [325.107086, 220.0], [325.112701, 315.0], [325.118286, 279.0], [325.12381, 170.0], [325.129395, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 188.0691 Da; putative annotation: N/A; putative formula: C9H16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_019:scan:491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338080", "EXTRACTSCAN": "16541", "SCANS": "16541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9300000000-e2bfa540cbb874d8c633"}, "peaks": [[50.081699, 107.0], [55.0182, 111.0], [57.033699, 117.0], [58.005001, 238.0], [59.012699, 461.0], [67.107903, 109.0], [71.012497, 999.0], [72.992203, 135.0], [73.028198, 115.0], [83.012398, 125.0], [85.028, 411.0], [87.007202, 474.0], [89.023499, 105.0], [97.027199, 110.0], [99.0075, 207.0], [103.0019, 464.0], [112.014999, 158.0], [113.0233, 167.0], [127.038597, 208.0], [152.942993, 106.0], [178.253296, 130.0], [189.040207, 140.0], [205.069901, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sesamol (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B12_106:scan:245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338081", "EXTRACTSCAN": "16542", "SCANS": "16542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-f150049076d2f9919eab"}, "peaks": [[50.555099, 27.0], [55.700199, 26.0], [56.129601, 26.0], [60.0947, 31.0], [60.986198, 129.0], [67.838699, 26.0], [70.884399, 25.0], [78.673698, 28.0], [80.980202, 63.0], [81.033997, 44.0], [86.453201, 29.0], [93.034203, 75.0], [96.975998, 42.0], [97.029198, 34.0], [104.0308, 28.0], [106.709099, 31.0], [108.0214, 999.0], [109.022499, 56.0], [109.029404, 587.0], [121.029099, 250.0], [122.969002, 48.0], [125.189598, 38.0], [137.024002, 610.0], [137.033707, 36.0], [165.018906, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088218:01002-180-65:scan:1095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338082", "EXTRACTSCAN": "16543", "SCANS": "16543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0293000000-b6b8ce5fba06633ef125"}, "peaks": [[59.697102, 23.0], [59.700401, 13.0], [71.013702, 23.0], [83.050003, 18.0], [162.068893, 20.0], [165.055496, 128.0], [177.019196, 41.0], [177.056396, 17.0], [177.091705, 131.0], [177.128204, 11.0], [187.076294, 117.0], [188.047195, 25.0], [190.063202, 12.0], [191.034393, 45.0], [191.071396, 32.0], [193.050201, 51.0], [202.063904, 41.0], [203.034805, 79.0], [203.071106, 88.0], [204.989304, 83.0], [205.0867, 999.0], [206.021805, 19.0], [206.090103, 117.0], [209.045105, 47.0], [217.086502, 42.0], [217.859802, 20.0], [219.065704, 27.0], [221.045502, 25.0], [221.080902, 43.0], [221.154602, 37.0], [224.995407, 32.0], [230.057297, 45.0], [231.065704, 39.0], [235.060699, 26.0], [239.129105, 10.0], [245.081406, 73.0], [249.037994, 26.0], [249.076508, 392.0], [250.079803, 39.0], [261.075897, 25.0], [265.144897, 26.0], [289.180389, 10.0], [306.134308, 17.0], [307.082092, 913.0], [307.19101, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 192.0424 Da; putative annotation: N/A; putative formula: C10H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:2524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338083", "EXTRACTSCAN": "16544", "SCANS": "16544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6900000000-a1fb01028f5305a6a265"}, "peaks": [[57.033401, 46.0], [59.012501, 165.0], [59.4473, 26.0], [60.665798, 23.0], [71.012497, 98.0], [72.991798, 33.0], [75.007202, 44.0], [85.028099, 273.0], [85.279999, 26.0], [87.007599, 59.0], [89.023003, 54.0], [91.806297, 40.0], [95.012398, 48.0], [96.958199, 26.0], [99.007202, 79.0], [111.5839, 33.0], [113.023102, 185.0], [117.017998, 50.0], [147.043701, 31.0], [163.039398, 55.0], [191.016403, 34.0], [191.034195, 999.0], [191.052002, 34.0], [191.070007, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 226.077 Da; putative annotation: N/A; putative formula: C12H11N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC30:scan:483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338084", "EXTRACTSCAN": "16545", "SCANS": "16545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9803000000-309d2d976d5895b69b08"}, "peaks": [[59.012199, 231.0], [71.012199, 141.0], [72.991402, 417.0], [73.027901, 170.0], [80.729202, 84.0], [85.027901, 160.0], [92.926498, 737.0], [94.9235, 485.0], [99.007698, 90.0], [101.023003, 145.0], [103.002197, 200.0], [113.023102, 601.0], [130.058502, 114.0], [133.013306, 101.0], [162.837204, 101.0], [185.674896, 95.0], [193.0354, 999.0], [228.333099, 100.0], [260.912506, 101.0], [363.024902, 111.0], [383.133301, 889.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 58.0134 Da; putative annotation: N/A; putative formula: CH2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338085", "EXTRACTSCAN": "16546", "SCANS": "16546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07or-7900000000-c0a827249ad204162154"}, "peaks": [[59.014801, 806.0], [59.022598, 323.0], [71.017097, 796.0], [73.040703, 359.0], [84.021301, 192.0], [85.0308, 242.0], [89.023903, 297.0], [102.0299, 636.0], [114.026199, 112.0], [123.046303, 466.0], [125.064697, 117.0], [150.073105, 129.0], [161.025497, 999.0], [165.092407, 944.0], [176.085007, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-O-Benzoylsucrose (delta mass: 247.0558 Da; putative annotation: N/A; putative formula: C7H13N5OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "692.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338086", "EXTRACTSCAN": "16547", "SCANS": "16547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0249202000-6c944d765c100593b3dd"}, "peaks": [[113.026497, 111.0], [137.025604, 98.0], [139.079895, 37.0], [143.031906, 100.0], [161.022995, 186.0], [161.033493, 106.0], [161.046799, 186.0], [201.126907, 296.0], [206.0448, 165.0], [219.130997, 124.0], [230.018295, 63.0], [243.026703, 228.0], [244.035004, 65.0], [245.112701, 98.0], [245.119202, 131.0], [246.124405, 164.0], [308.057495, 110.0], [323.092499, 263.0], [339.09201, 154.0], [352.061707, 39.0], [367.086212, 919.0], [368.091003, 999.0], [369.098907, 120.0], [427.123901, 43.0], [445.135101, 485.0], [446.143005, 265.0], [629.182007, 52.0], [674.265808, 109.0], [692.191711, 632.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 18.0477 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:1227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338087", "EXTRACTSCAN": "16548", "SCANS": "16548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-2900000000-b59f784e3b97267ba9b3"}, "peaks": [[57.0336, 16.0], [59.012798, 69.0], [71.012901, 43.0], [75.007797, 180.0], [85.028603, 22.0], [87.007797, 163.0], [89.023399, 75.0], [99.007698, 43.0], [101.023201, 14.0], [105.018303, 360.0], [110.071198, 28.0], [111.007698, 36.0], [113.023399, 13.0], [129.018402, 314.0], [141.018295, 14.0], [147.029007, 222.0], [154.061401, 29.0], [159.0289, 42.0], [165.039505, 16.0], [177.039703, 299.0], [195.050293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 193.9709 Da; putative annotation: N/A; putative formula: C5H6O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338088", "EXTRACTSCAN": "16549", "SCANS": "16549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-5696000000-5fd30f09d75df0f82de4"}, "peaks": [[59.014099, 290.0], [59.017899, 14.0], [60.017399, 15.0], [61.018398, 37.0], [71.014198, 156.0], [73.018402, 18.0], [73.029701, 17.0], [78.986099, 46.0], [85.0298, 17.0], [87.009102, 16.0], [89.024803, 359.0], [90.027802, 30.0], [91.029099, 58.0], [101.025002, 126.0], [103.029297, 19.0], [113.025002, 95.0], [115.029297, 18.0], [119.035599, 147.0], [119.050903, 52.0], [121.029701, 21.0], [121.039902, 28.0], [131.035507, 26.0], [133.014999, 20.0], [135.066803, 46.0], [138.988602, 28.0], [143.035904, 24.0], [149.046402, 331.0], [150.049805, 26.0], [151.050995, 55.0], [161.046295, 44.0], [166.984497, 32.0], [179.056702, 71.0], [181.0625, 21.0], [192.963394, 15.0], [208.994705, 16.0], [210.973801, 999.0], [211.000595, 13.0], [236.9897, 44.0], [267.000488, 194.0], [280.979401, 41.0], [281.012787, 15.0], [282.996094, 176.0], [294.99411, 43.0], [297.120392, 180.0], [325.006012, 384.0], [325.055115, 14.0], [343.016693, 738.0], [343.060089, 26.0], [343.113403, 73.0], [343.195892, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-DIHYDROXYPHENYLACETATE (delta mass: 382.0909 Da; putative annotation: N/A; putative formula: C18H22O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:3095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338089", "EXTRACTSCAN": "16550", "SCANS": "16550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017l-1900000000-46d36e827d0f36f41d8d"}, "peaks": [[71.012299, 43.0], [72.9916, 26.0], [73.027901, 20.0], [83.012199, 332.0], [85.027802, 113.0], [87.007103, 19.0], [91.017403, 42.0], [99.007202, 76.0], [108.020103, 95.0], [110.023399, 17.0], [111.007202, 269.0], [111.014702, 16.0], [115.001701, 15.0], [115.038498, 55.0], [116.016098, 14.0], [123.043701, 349.0], [123.052696, 17.0], [125.023102, 26.0], [129.017899, 158.0], [132.020004, 21.0], [134.035904, 351.0], [134.045807, 21.0], [135.044403, 14.0], [136.039597, 19.0], [137.022797, 27.0], [143.033707, 330.0], [149.059402, 113.0], [152.010406, 171.0], [154.049301, 13.0], [154.997604, 24.0], [160.002304, 15.0], [160.015305, 229.0], [167.033798, 999.0], [169.013, 16.0], [173.007996, 112.0], [175.039001, 637.0], [178.026199, 103.0], [187.023895, 16.0], [193.049606, 484.0], [207.028198, 20.0], [207.065506, 21.0], [223.045197, 15.0], [233.045502, 35.0], [235.061798, 14.0], [311.076111, 46.0], [337.09259, 23.0], [341.051086, 59.0], [355.066193, 14.0], [373.077087, 57.0], [381.084015, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 35.9579 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1688_Naive_liver_P79_20200815081139:scan:62", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338090", "EXTRACTSCAN": "16551", "SCANS": "16551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mt9-9630000000-38ae71bab219d10b1df7"}, "peaks": [[55.758301, 29.0], [59.008701, 725.0], [63.915298, 23.0], [71.0084, 440.0], [71.101303, 64.0], [71.270302, 25.0], [72.988197, 39.0], [73.024597, 45.0], [73.521896, 28.0], [75.482597, 25.0], [77.2799, 29.0], [78.950104, 44.0], [78.954803, 999.0], [81.875702, 28.0], [83.009804, 28.0], [85.026398, 61.0], [89.021599, 378.0], [90.301498, 26.0], [96.968697, 265.0], [101.023499, 669.0], [110.898102, 98.0], [110.9842, 60.0], [113.023399, 46.0], [113.035202, 38.0], [115.019997, 411.0], [119.033997, 454.0], [129.018402, 32.0], [149.044693, 37.0], [157.030701, 85.0], [171.005798, 304.0], [173.011597, 30.0], [187.041306, 231.0], [209.065994, 138.0], [211.081894, 762.0], [232.169296, 27.0], [247.040497, 46.0], [247.062805, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 120.0207 Da; putative annotation: 3-hydroxybenzoic acid; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338091", "EXTRACTSCAN": "16552", "SCANS": "16552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4902000000-07d54878bb2320cf6227"}, "peaks": [[55.017502, 17.0], [57.0331, 14.0], [59.012501, 151.0], [71.012398, 101.0], [72.991699, 52.0], [73.028099, 89.0], [75.007202, 14.0], [83.012398, 46.0], [85.028099, 112.0], [87.007301, 14.0], [89.023102, 27.0], [91.7995, 15.0], [93.033203, 255.0], [95.012398, 26.0], [96.991798, 19.0], [99.007301, 35.0], [101.023003, 386.0], [108.0205, 19.0], [113.023102, 69.0], [121.028297, 42.0], [123.0438, 94.0], [135.044098, 19.0], [136.015396, 129.0], [137.023102, 999.0], [151.038803, 31.0], [161.044296, 14.0], [167.033997, 13.0], [179.033997, 45.0], [191.034607, 19.0], [193.070801, 153.0], [197.044601, 69.0], [221.045105, 22.0], [281.06601, 31.0], [313.09259, 523.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 203.0804 Da; putative annotation: N-Acetyl-D-Mannosamine; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:4507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338092", "EXTRACTSCAN": "16553", "SCANS": "16553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07br-6921000000-5fdaa0c0f38b47222aef"}, "peaks": [[59.0121, 599.0], [60.012798, 171.0], [61.986301, 171.0], [63.9883, 171.0], [68.996498, 171.0], [71.009499, 400.0], [71.818298, 171.0], [72.987801, 171.0], [88.3442, 171.0], [88.886597, 171.0], [89.024498, 999.0], [89.300499, 171.0], [99.920502, 171.0], [101.024902, 400.0], [113.022003, 599.0], [117.011497, 171.0], [117.955902, 171.0], [118.6744, 171.0], [118.919403, 171.0], [119.031303, 599.0], [122.032303, 171.0], [128.034805, 171.0], [131.029007, 400.0], [142.013901, 200.0], [143.033997, 171.0], [154.045593, 171.0], [155.029205, 171.0], [161.050003, 200.0], [169.990097, 171.0], [175.016205, 171.0], [179.055099, 400.0], [185.946594, 171.0], [217.922806, 171.0], [221.060501, 200.0], [237.1698, 171.0], [248.985596, 200.0], [278.010895, 171.0], [284.264709, 171.0], [322.251099, 171.0], [325.201996, 200.0], [325.927185, 171.0], [381.976013, 200.0], [382.371613, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 114.0321 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098472_n:scan:156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338093", "EXTRACTSCAN": "16554", "SCANS": "16554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fs-9301200000-45ed6856cd0c58e9c29d"}, "peaks": [[57.033001, 118.0], [58.9105, 55.0], [59.012402, 411.0], [61.027901, 48.0], [71.012398, 663.0], [72.991501, 295.0], [73.027802, 84.0], [75.007301, 681.0], [78.957497, 197.0], [84.644096, 55.0], [85.028, 258.0], [87.007103, 182.0], [89.022903, 325.0], [94.741997, 57.0], [96.958702, 999.0], [96.968201, 547.0], [101.023102, 268.0], [105.133797, 64.0], [111.007301, 142.0], [113.023102, 378.0], [126.903801, 324.0], [129.018097, 235.0], [131.033798, 138.0], [149.044495, 113.0], [149.059799, 111.0], [167.020096, 249.0], [275.239899, 62.0], [316.829712, 77.0], [321.082214, 112.0], [325.673798, 79.0], [334.840088, 87.0], [354.889709, 117.0], [381.101807, 96.0], [393.106415, 90.0], [411.1138, 118.0], [453.826508, 68.0], [471.136688, 921.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00564 PE 36:4 (delta mass: 67.9924 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "806.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_15.118:scan:1875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338094", "EXTRACTSCAN": "16555", "SCANS": "16555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0035000920-1ab6344fcd0dcbdefc8d"}, "peaks": [[140.0121, 25.0], [196.036301, 23.0], [242.218704, 21.0], [253.217606, 14.0], [254.216293, 15.0], [255.233093, 250.0], [259.244598, 44.0], [281.249207, 29.0], [302.265015, 16.0], [303.232605, 606.0], [434.281708, 14.0], [452.282593, 68.0], [724.527771, 12.0], [732.543884, 45.0], [738.503479, 999.0], [746.560486, 30.0], [746.612488, 17.0], [806.490112, 119.0], [806.533325, 93.0], [806.576721, 28.0], [806.600586, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 143.0954 Da; putative annotation: N/A; putative formula: C7H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:5192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338095", "EXTRACTSCAN": "16556", "SCANS": "16556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0931000000-f13c4d3c051cb3780908"}, "peaks": [[59.0135, 13.0], [91.286301, 10.0], [92.063103, 18.0], [97.452301, 10.0], [116.017403, 11.0], [134.061096, 26.0], [138.056198, 18.0], [138.092804, 12.0], [149.048492, 14.0], [150.056107, 161.0], [151.063797, 466.0], [151.076202, 19.0], [152.071304, 11.0], [152.725006, 10.0], [166.087296, 999.0], [179.072403, 10.0], [182.083405, 12.0], [183.085907, 31.0], [184.098099, 39.0], [191.540207, 12.0], [210.113403, 71.0], [216.140198, 53.0], [226.2854, 11.0], [231.150803, 27.0], [241.145203, 47.0], [246.9841, 18.0], [259.145111, 163.0], [263.178711, 11.0], [265.084412, 44.0], [265.144501, 35.0], [265.184113, 19.0], [273.681, 11.0], [276.148102, 72.0], [290.973602, 11.0], [291.124115, 23.0], [291.171112, 50.0], [294.157288, 65.0], [309.069214, 61.0], [309.10141, 41.0], [309.134888, 85.0], [309.173798, 97.0], [309.582214, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 606.3626 Da; putative annotation: N/A; putative formula: C41H51O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338096", "EXTRACTSCAN": "16557", "SCANS": "16557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kga-9610100000-682bcafc254bb4c05c63"}, "peaks": [[50.4818, 11.0], [56.161701, 10.0], [58.004799, 52.0], [59.012501, 550.0], [71.012497, 599.0], [72.991699, 32.0], [85.028198, 78.0], [87.007301, 23.0], [89.023102, 999.0], [97.487602, 11.0], [101.023201, 104.0], [101.052902, 21.0], [101.059601, 445.0], [113.023201, 210.0], [119.033897, 35.0], [131.033905, 289.0], [149.044495, 543.0], [161.044296, 12.0], [253.217194, 381.0], [263.1138, 77.0], [295.225708, 15.0], [397.259613, 12.0], [442.612396, 13.0], [499.328094, 278.0], [589.351501, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 761.4382 Da; putative annotation: N/A; putative formula: C38H67NO12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "942.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338097", "EXTRACTSCAN": "16558", "SCANS": "16558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4910000160-3111ed987ef21bdabcf3"}, "peaks": [[68.972603, 24.0], [68.9757, 34.0], [71.012703, 144.0], [72.991699, 20.0], [73.028297, 40.0], [78.033798, 15.0], [85.028198, 35.0], [87.007797, 27.0], [88.428101, 19.0], [89.0233, 218.0], [93.511002, 20.0], [95.467102, 17.0], [101.017197, 30.0], [101.0233, 268.0], [101.248901, 19.0], [103.039101, 99.0], [113.023399, 104.0], [117.237701, 17.0], [119.033897, 131.0], [125.0242, 22.0], [126.455002, 17.0], [131.034195, 25.0], [136.220703, 17.0], [143.034103, 117.0], [145.049805, 42.0], [149.045197, 19.0], [161.044907, 38.0], [163.060699, 259.0], [169.530594, 17.0], [176.235992, 19.0], [179.055496, 74.0], [205.071793, 99.0], [243.787598, 17.0], [247.083099, 109.0], [289.0961, 22.0], [307.105713, 40.0], [364.509613, 17.0], [487.167297, 36.0], [525.903381, 19.0], [604.383789, 28.0], [734.414124, 23.0], [750.445312, 208.0], [896.502197, 999.0], [942.508484, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-D-GLUCOSAMINE (delta mass: 196.0507 Da; putative annotation: N/A; putative formula: C7H9N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_2:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338098", "EXTRACTSCAN": "16559", "SCANS": "16559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-5926000000-6313b6aa1acffa1e3500"}, "peaks": [[51.639999, 30.0], [56.6408, 27.0], [57.249901, 28.0], [59.012798, 211.0], [59.237301, 29.0], [71.012703, 93.0], [73.028198, 49.0], [78.917702, 106.0], [78.957901, 83.0], [80.964203, 38.0], [83.012703, 53.0], [85.028702, 35.0], [87.007698, 39.0], [89.023399, 46.0], [96.958603, 46.0], [100.039398, 368.0], [101.0233, 110.0], [108.045403, 29.0], [110.975098, 167.0], [110.982697, 48.0], [112.039398, 287.0], [113.021896, 30.0], [119.033501, 93.0], [124.039597, 33.0], [125.871902, 42.0], [126.054802, 56.0], [127.058403, 31.0], [128.034195, 54.0], [142.049896, 61.0], [154.050003, 81.0], [162.837494, 39.0], [202.071304, 200.0], [220.203995, 56.0], [220.229294, 143.0], [220.550095, 31.0], [303.134186, 50.0], [303.169006, 38.0], [338.141907, 38.0], [380.156586, 999.0], [416.122192, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) from NIST14 (delta mass: 68.0377 Da; putative annotation: N/A; putative formula: C3H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.588000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SFG-WM_n:scan:4121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338099", "EXTRACTSCAN": "16560", "SCANS": "16560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uec-1293100000-3e40ca5046844d2ef173"}, "peaks": [[78.958199, 124.0], [91.021103, 215.0], [96.968597, 51.0], [118.360001, 26.0], [145.777405, 34.0], [149.008499, 82.0], [152.995102, 344.0], [165.039993, 185.0], [166.041199, 38.0], [208.982605, 35.0], [214.701096, 74.0], [214.724396, 55.0], [223.000702, 187.0], [223.028, 158.0], [224.028305, 36.0], [241.0112, 958.0], [259.022491, 66.0], [259.243195, 74.0], [283.263611, 898.0], [283.298096, 59.0], [290.090393, 35.0], [297.039612, 144.0], [303.199005, 35.0], [303.232391, 999.0], [315.049408, 67.0], [419.25589, 366.0], [581.309021, 228.0], [599.316772, 80.0], [601.274292, 53.0], [885.544189, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 598.145 Da; putative annotation: N/A; putative formula: C30H34N2O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1021.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RM_BESC-307-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run865:scan:2289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338100", "EXTRACTSCAN": "16561", "SCANS": "16561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-5900230000-6626ef701cb45048f7b0"}, "peaks": [[71.013199, 75.0], [73.103302, 17.0], [75.018501, 17.0], [81.034203, 46.0], [83.050003, 247.0], [85.029297, 44.0], [86.4888, 19.0], [90.745201, 16.0], [93.034302, 107.0], [101.0243, 76.0], [109.029297, 402.0], [111.045097, 494.0], [112.125198, 18.0], [113.024399, 60.0], [121.029404, 84.0], [123.045197, 517.0], [127.039703, 27.0], [137.024399, 215.0], [155.034897, 494.0], [159.0289, 19.0], [161.045593, 175.0], [173.045593, 21.0], [182.7005, 17.0], [273.099304, 26.0], [285.097687, 85.0], [299.077515, 96.0], [317.087494, 73.0], [324.967285, 21.0], [405.11969, 139.0], [423.129913, 572.0], [449.109985, 45.0], [455.117889, 40.0], [455.745392, 23.0], [463.481415, 20.0], [511.998596, 21.0], [561.161499, 999.0], [699.192322, 45.0], [730.873718, 19.0], [756.982788, 21.0], [985.294983, 66.0], [991.341309, 25.0], [1021.275513, 967.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 137.0452 Da; putative annotation: N/A; putative formula: C3H3N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_L:scan:551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338101", "EXTRACTSCAN": "16562", "SCANS": "16562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-1912000000-82de0023304d2b621580"}, "peaks": [[53.927601, 18.0], [54.259602, 18.0], [56.7038, 19.0], [58.210899, 21.0], [58.4646, 16.0], [58.643101, 20.0], [74.5924, 20.0], [79.811798, 17.0], [86.019897, 21.0], [90.658096, 19.0], [91.055099, 28.0], [112.985497, 35.0], [128.0354, 38.0], [134.061203, 127.0], [142.6875, 22.0], [150.017395, 92.0], [152.033493, 172.0], [167.043198, 171.0], [178.050995, 999.0], [178.949005, 25.0], [179.055206, 231.0], [196.554092, 21.0], [219.845901, 23.0], [246.039001, 102.0], [260.386108, 25.0], [268.020203, 26.0], [271.106293, 47.0], [284.324402, 24.0], [297.087708, 151.0], [315.096497, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU020851 Probenecid|4-(dipropylsulfamoyl)benzoic acid (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_S:scan:1280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338102", "EXTRACTSCAN": "16563", "SCANS": "16563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ym-2985200000-8af4f56ad4ddb447e51a"}, "peaks": [[50.384899, 51.0], [57.974998, 63.0], [61.987598, 123.0], [63.961601, 324.0], [78.588303, 62.0], [98.599503, 70.0], [101.210503, 69.0], [112.336197, 73.0], [124.0075, 116.0], [139.993896, 160.0], [141.001602, 634.0], [163.550507, 83.0], [164.075302, 319.0], [164.799393, 71.0], [177.407806, 80.0], [198.059204, 657.0], [205.009995, 76.0], [240.989899, 106.0], [241.144897, 101.0], [251.593506, 88.0], [253.049301, 118.0], [257.084412, 95.0], [266.992096, 79.0], [268.984314, 157.0], [273.292511, 71.0], [283.111115, 301.0], [284.095795, 803.0], [288.98941, 161.0], [323.145111, 115.0], [325.160889, 138.0], [369.148712, 999.0], [395.130188, 133.0], [413.141815, 603.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 284.1623 Da; putative annotation: N/A; putative formula: C15H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:3777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338103", "EXTRACTSCAN": "16564", "SCANS": "16564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-9404700000-fe49b58f5f318f277201"}, "peaks": [[51.933399, 39.0], [55.0177, 51.0], [59.012501, 344.0], [71.012497, 282.0], [73.028198, 161.0], [77.360497, 42.0], [83.012604, 78.0], [85.028297, 155.0], [89.023102, 146.0], [99.007301, 49.0], [101.023003, 274.0], [104.351799, 40.0], [113.022697, 108.0], [140.274704, 46.0], [144.957306, 44.0], [152.994598, 68.0], [161.044296, 108.0], [261.631409, 43.0], [299.990112, 105.0], [300.998505, 190.0], [301.166412, 443.0], [433.035797, 62.0], [433.206787, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Leu (delta mass: 37.9739 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338104", "EXTRACTSCAN": "16565", "SCANS": "16565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-c58692a694b29ebd5a1b"}, "peaks": [[61.9874, 68.0], [61.987598, 145.0], [61.9879, 229.0], [61.988098, 239.0], [61.9883, 157.0], [61.988602, 77.0], [80.916603, 32.0], [80.916901, 37.0], [109.0159, 54.0], [109.016403, 89.0], [109.016998, 100.0], [109.017502, 69.0], [109.018097, 37.0], [112.076103, 35.0], [112.076698, 49.0], [112.077202, 42.0], [113.034103, 56.0], [113.034698, 133.0], [113.035202, 216.0], [113.035797, 239.0], [113.0364, 163.0], [113.036903, 85.0], [126.043098, 41.0], [126.0438, 45.0], [130.084503, 38.0], [130.085205, 140.0], [130.085907, 432.0], [130.086594, 753.0], [130.087296, 999.0], [130.087997, 799.0], [130.088699, 473.0], [130.089401, 168.0], [130.090103, 46.0], [140.070496, 49.0], [140.071304, 76.0], [140.072098, 75.0], [140.072906, 48.0], [183.112305, 32.0], [183.113403, 50.0], [183.114594, 48.0], [210.074707, 36.0], [210.076202, 60.0], [210.077606, 72.0], [210.079102, 53.0], [227.099304, 37.0], [227.100906, 105.0], [227.102493, 176.0], [227.104095, 216.0], [227.105804, 161.0], [227.107407, 92.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 160.0181 Da; putative annotation: N/A; putative formula: C10N4O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096927_n:scan:143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338105", "EXTRACTSCAN": "16566", "SCANS": "16566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9720000000-99ce9a9a677930a6ec91"}, "peaks": [[57.0331, 272.0], [59.012402, 586.0], [71.012398, 834.0], [72.991699, 372.0], [73.028, 253.0], [75.007202, 237.0], [78.957703, 321.0], [83.012299, 85.0], [85.028099, 737.0], [87.007301, 572.0], [89.022903, 491.0], [95.012299, 91.0], [96.958603, 421.0], [97.028, 95.0], [99.007401, 191.0], [99.0439, 401.0], [101.023102, 548.0], [105.017799, 130.0], [109.028099, 100.0], [111.007301, 184.0], [113.023102, 999.0], [115.002296, 294.0], [115.038696, 119.0], [117.054703, 99.0], [119.033798, 163.0], [123.043503, 80.0], [125.023003, 105.0], [129.018005, 117.0], [131.033997, 122.0], [135.028397, 88.0], [136.939301, 79.0], [143.034302, 76.0], [147.029099, 128.0], [147.043701, 250.0], [152.916702, 99.0], [161.024994, 122.0], [161.044403, 718.0], [163.060501, 168.0], [179.055695, 130.0], [189.055099, 131.0], [191.034698, 169.0], [203.055603, 71.0], [211.001099, 78.0], [216.907394, 121.0], [232.884293, 476.0], [233.045898, 168.0], [250.886993, 87.0], [254.859207, 261.0], [263.0784, 86.0], [304.905792, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 84.0348 Da; putative annotation: N/A; putative formula: C8H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:3728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338106", "EXTRACTSCAN": "16567", "SCANS": "16567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-e03a9ac4553615b485f2"}, "peaks": [[58.723301, 10.0], [66.452301, 10.0], [80.648499, 12.0], [80.916298, 10.0], [81.459099, 10.0], [90.435898, 11.0], [99.925797, 23.0], [116.948502, 66.0], [117.045799, 999.0], [150.397293, 11.0], [156.368896, 10.0], [159.001007, 11.0], [186.0672, 75.0], [200.082993, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 66.0527 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_E1:scan:897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338107", "EXTRACTSCAN": "16568", "SCANS": "16568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9802000000-f881f49f03d63472dfc1"}, "peaks": [[50.133701, 91.0], [59.013199, 118.0], [79.043701, 92.0], [83.049896, 999.0], [97.065804, 210.0], [111.081596, 238.0], [131.071701, 195.0], [145.050903, 273.0], [145.087601, 129.0], [159.102905, 318.0], [173.082397, 131.0], [187.098602, 156.0], [224.680603, 129.0], [361.188293, 151.0], [361.226013, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 49.1358 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_34_18_EMR_04_34_NG_Ascentis_neg-EMR_04_34_NG:scan:364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338108", "EXTRACTSCAN": "16569", "SCANS": "16569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c0-0409000000-8ddbe268333109de3d9a"}, "peaks": [[183.012497, 918.0], [198.038406, 32.0], [242.983597, 35.0], [325.187408, 999.0], [374.111389, 175.0], [374.329102, 787.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 361.2835 Da; putative annotation: N/A; putative formula: C19H39NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098454_n:scan:1700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338109", "EXTRACTSCAN": "16570", "SCANS": "16570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-6901200000-65d16fd2cdbe6645930b"}, "peaks": [[59.012199, 530.0], [61.957199, 216.0], [71.008904, 230.0], [71.012398, 999.0], [73.028, 484.0], [85.028198, 384.0], [89.022797, 264.0], [101.022903, 918.0], [104.417198, 220.0], [112.984596, 453.0], [113.023201, 659.0], [152.994995, 588.0], [157.637405, 233.0], [161.044693, 993.0], [205.736206, 246.0], [314.27121, 607.0], [470.000092, 304.0], [476.321594, 654.0], [521.849182, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 248.029 Da; putative annotation: N/A; putative formula: C8H12N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338110", "EXTRACTSCAN": "16571", "SCANS": "16571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-3900000000-ad5b995a0af88e9b6268"}, "peaks": [[57.0345, 222.0], [65.7118, 60.0], [69.034599, 162.0], [74.299103, 65.0], [78.959198, 104.0], [80.725998, 63.0], [81.034698, 109.0], [83.013901, 155.0], [87.762901, 64.0], [88.983398, 63.0], [89.071899, 76.0], [91.460403, 72.0], [97.029297, 103.0], [109.029503, 390.0], [111.044998, 144.0], [113.864197, 77.0], [123.008698, 120.0], [124.016701, 194.0], [125.024597, 999.0], [132.7789, 74.0], [137.024506, 573.0], [139.040207, 337.0], [157.347702, 82.0], [165.019897, 222.0], [167.035294, 201.0], [179.035797, 200.0], [272.9245, 84.0], [305.067291, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Polyporic acid (delta mass: 43.9906 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:45_b3t4_wt:scan:3569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338111", "EXTRACTSCAN": "16572", "SCANS": "16572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-0190000000-c33300d840e8760ac0b0"}, "peaks": [[56.346298, 32.0], [62.634399, 37.0], [79.467796, 39.0], [97.0653, 65.0], [114.347, 30.0], [117.033997, 45.0], [133.028702, 293.0], [135.743393, 34.0], [145.029007, 63.0], [168.126099, 35.0], [178.1241, 139.0], [202.026993, 86.0], [219.081696, 58.0], [235.076706, 256.0], [245.062103, 111.0], [246.070206, 35.0], [247.076706, 423.0], [263.071686, 849.0], [289.053406, 54.0], [291.066895, 999.0], [291.210297, 94.0], [302.662415, 48.0], [317.046387, 66.0], [335.056488, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 58.0418 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:six_mix_5:scan:1690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338112", "EXTRACTSCAN": "16573", "SCANS": "16573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fu-9800000000-b360057ec6d2cb74e4b0"}, "peaks": [[57.033699, 240.0], [58.377102, 230.0], [59.013, 780.0], [59.736401, 197.0], [61.1605, 303.0], [61.987801, 290.0], [85.029099, 352.0], [96.216698, 245.0], [96.420998, 303.0], [111.045097, 467.0], [113.060898, 359.0], [119.898399, 241.0], [131.071503, 424.0], [145.865402, 357.0], [191.092407, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 37.9718 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_85:scan:1498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338113", "EXTRACTSCAN": "16574", "SCANS": "16574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0003390000-3d46d59e35010ae55e8e"}, "peaks": [[161.043503, 590.0], [179.054199, 547.0], [222.070297, 433.0], [283.088715, 570.0], [341.104492, 791.0], [341.113312, 846.0], [383.114594, 330.0], [383.114594, 358.0], [383.114594, 437.0], [383.117706, 472.0], [383.120789, 480.0], [383.120789, 547.0], [383.285706, 342.0], [385.544098, 295.0], [425.126099, 378.0], [425.135895, 523.0], [425.135895, 598.0], [425.135895, 787.0], [426.129089, 574.0], [426.13559, 566.0], [443.140289, 480.0], [443.147003, 645.0], [503.15329, 641.0], [509.144012, 362.0], [509.477386, 264.0], [545.157227, 700.0], [545.168274, 338.0], [545.168274, 409.0], [545.168274, 586.0], [545.168274, 771.0], [545.171997, 279.0], [545.171997, 307.0], [545.171997, 999.0], [545.17572, 429.0], [545.17572, 590.0], [546.174072, 673.0], [546.177795, 346.0], [546.304077, 362.0], [546.333801, 378.0], [547.169617, 606.0], [547.177124, 492.0], [547.184509, 444.0], [547.671509, 311.0], [551.291382, 279.0], [587.172607, 696.0], [587.176514, 743.0], [665.214294, 385.0], [666.210388, 354.0], [703.199219, 393.0], [703.270813, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 126.0079 Da; putative annotation: N/A; putative formula: C5H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338114", "EXTRACTSCAN": "16575", "SCANS": "16575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f96-0590000000-8780c54a3998957ce26e"}, "peaks": [[96.961197, 13.0], [101.023903, 28.0], [126.056198, 22.0], [127.631302, 20.0], [128.035599, 853.0], [154.052704, 23.0], [168.067001, 20.0], [170.045898, 67.0], [192.067902, 20.0], [199.424698, 18.0], [200.056503, 663.0], [212.055298, 34.0], [214.070999, 18.0], [230.066696, 54.0], [236.065903, 13.0], [254.070099, 29.0], [272.080994, 50.0], [283.115509, 11.0], [289.157806, 24.0], [290.088501, 999.0], [318.089691, 11.0], [318.135101, 24.0], [370.143799, 15.0], [416.106293, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 345.1217 Da; putative annotation: N/A; putative formula: C10H25N3O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C1:scan:642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338115", "EXTRACTSCAN": "16576", "SCANS": "16576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9410000000-2e98865244dbcf3afcfb"}, "peaks": [[57.257599, 156.0], [59.013199, 547.0], [60.066101, 157.0], [67.386902, 161.0], [71.013298, 266.0], [74.782799, 182.0], [75.802498, 194.0], [82.541702, 181.0], [89.024399, 999.0], [89.029099, 204.0], [94.076599, 183.0], [101.024399, 272.0], [119.036003, 277.0], [129.241592, 216.0], [170.001999, 214.0], [171.747604, 213.0], [179.056198, 320.0], [240.672501, 216.0], [271.099396, 423.0], [308.559814, 205.0], [494.504211, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dimethoxyphenyl 6-O-pentopyranosylhexopyranoside (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G10:scan:721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338116", "EXTRACTSCAN": "16577", "SCANS": "16577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9320000000-524c01a8174c0650e9c9"}, "peaks": [[54.001999, 91.0], [54.5023, 94.0], [57.018799, 76.0], [59.013401, 425.0], [69.597397, 84.0], [70.7575, 88.0], [70.975998, 81.0], [71.013603, 507.0], [81.034302, 115.0], [85.088898, 105.0], [87.268501, 91.0], [89.0243, 999.0], [90.819801, 116.0], [99.009003, 155.0], [101.024696, 142.0], [113.025101, 159.0], [125.024498, 497.0], [131.034897, 123.0], [168.043106, 148.0], [191.057495, 142.0], [233.067505, 325.0], [293.089203, 456.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GUANINE (delta mass: 15.0604 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338117", "EXTRACTSCAN": "16578", "SCANS": "16578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-0900000000-3c7ad61349ce66b854a7"}, "peaks": [[74.990402, 52.0], [79.960503, 81.0], [107.039497, 125.0], [108.032898, 47.0], [109.039497, 142.0], [121.041801, 150.0], [121.063103, 67.0], [122.0494, 823.0], [122.0625, 218.0], [123.056503, 303.0], [135.056305, 70.0], [137.037903, 106.0], [149.009293, 111.0], [150.042694, 999.0], [165.019302, 156.0], [165.069305, 736.0], [165.101807, 273.0], [165.115204, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 12.0363 Da; putative annotation: N/A; putative formula: C2H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_SB300:scan:307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338118", "EXTRACTSCAN": "16579", "SCANS": "16579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0khi-0900000000-220e0e2e409de372a8fc"}, "peaks": [[66.033897, 63.0], [108.044403, 404.0], [108.061897, 242.0], [123.032898, 732.0], [134.063705, 450.0], [137.049103, 273.0], [138.055801, 730.0], [150.055099, 999.0], [162.055405, 148.0], [180.0672, 573.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 173.9653 Da; putative annotation: N/A; putative formula: C4H3N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC07_MSMS_200_400:scan:2434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338119", "EXTRACTSCAN": "16580", "SCANS": "16580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-4900000000-37c6aa4442c771d80cf6"}, "peaks": [[50.0186, 36.0], [52.305801, 38.0], [58.029499, 103.0], [70.722702, 39.0], [71.695396, 47.0], [74.024498, 103.0], [76.970001, 108.0], [78.697601, 40.0], [82.0298, 59.0], [82.663597, 46.0], [84.045403, 182.0], [94.980698, 45.0], [96.047203, 44.0], [109.040703, 210.0], [113.468102, 47.0], [127.051102, 408.0], [128.035294, 87.0], [145.061996, 999.0], [148.696503, 44.0], [154.947098, 95.0], [232.019806, 47.0], [252.463394, 46.0], [262.542297, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 43.0034 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14260:scan:2128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338120", "EXTRACTSCAN": "16581", "SCANS": "16581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac3-9510000000-efe3b60da0eccd4b305a"}, "peaks": [[17.4541, 76.0], [34.969002, 199.0], [41.3088, 87.0], [41.998901, 974.0], [42.0509, 53.0], [43.002102, 128.0], [44.995899, 45.0], [59.013802, 999.0], [59.024899, 110.0], [71.013802, 306.0], [78.9869, 53.0], [79.9571, 136.0], [80.758301, 51.0], [80.965401, 218.0], [89.0243, 464.0], [89.185303, 43.0], [89.4328, 48.0], [90.027199, 76.0], [93.002602, 76.0], [97.021797, 91.0], [111.010498, 79.0], [113.023903, 215.0], [118.981102, 74.0], [119.0354, 271.0], [119.167999, 42.0], [124.008301, 127.0], [141.758301, 66.0], [145.997696, 62.0], [151.088303, 49.0], [153.025894, 90.0], [155.988495, 93.0], [161.044495, 128.0], [161.122406, 57.0], [162.586502, 43.0], [164.002106, 71.0], [164.024399, 63.0], [165.016098, 80.0], [169.017105, 79.0], [176.056503, 74.0], [179.055298, 63.0], [181.071396, 439.0], [185.032501, 54.0], [189.011093, 91.0], [190.049393, 66.0], [195.059799, 80.0], [204.053101, 46.0], [220.997101, 48.0], [221.060501, 300.0], [221.322403, 46.0], [222.062302, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 290.0998 Da; putative annotation: N/A; putative formula: C12H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Medicago-3-444-3a-R_IR02_rerun_201:scan:2562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338121", "EXTRACTSCAN": "16582", "SCANS": "16582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-1901300000-29f156589e13328bee4c"}, "peaks": [[50.9011, 37.0], [58.5909, 38.0], [83.012299, 56.0], [88.586304, 40.0], [92.1791, 40.0], [94.528198, 41.0], [113.119797, 51.0], [125.022903, 311.0], [151.001999, 83.0], [153.018204, 999.0], [158.241104, 45.0], [268.0672, 47.0], [358.303406, 52.0], [399.132294, 147.0], [443.120087, 587.0], [443.226715, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 490.2116 Da; putative annotation: N/A; putative formula: C29H26N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_GG7_01_8243:scan:254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338122", "EXTRACTSCAN": "16583", "SCANS": "16583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ur-0927300000-401686099a08a76080ab"}, "peaks": [[71.014, 116.0], [81.671303, 61.0], [100.093803, 42.0], [101.025101, 36.0], [101.057404, 153.0], [113.021599, 86.0], [115.072197, 55.0], [119.033798, 168.0], [125.018898, 48.0], [131.035202, 139.0], [143.037598, 122.0], [143.076996, 47.0], [144.080994, 55.0], [149.042999, 83.0], [160.845398, 30.0], [161.044403, 388.0], [179.055099, 783.0], [185.370193, 48.0], [199.154999, 66.0], [214.161697, 54.0], [215.153397, 55.0], [219.047699, 49.0], [221.066193, 320.0], [233.069, 40.0], [242.362595, 28.0], [263.114014, 70.0], [265.090088, 44.0], [281.084595, 45.0], [305.112305, 29.0], [323.098389, 198.0], [341.107391, 350.0], [365.108795, 150.0], [383.114807, 999.0], [384.128113, 107.0], [389.148895, 42.0], [393.199799, 34.0], [414.556305, 29.0], [425.159302, 206.0], [427.141998, 64.0], [428.157501, 59.0], [443.145905, 53.0], [467.176208, 361.0], [468.173492, 48.0], [486.147308, 29.0], [503.153687, 36.0], [527.208618, 87.0], [587.213623, 25.0], [587.249573, 36.0], [605.114075, 29.0], [785.303528, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 98.1157 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:3045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338123", "EXTRACTSCAN": "16584", "SCANS": "16584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-5960000000-40fe363e8ba54d3b312a"}, "peaks": [[78.959396, 144.0], [79.956001, 73.0], [82.0289, 41.0], [84.044403, 37.0], [96.959999, 999.0], [99.019402, 61.0], [102.055199, 128.0], [109.040604, 175.0], [113.070602, 32.0], [114.050697, 43.0], [115.089104, 158.0], [127.052002, 422.0], [127.087097, 69.0], [128.034698, 304.0], [136.039993, 24.0], [138.9814, 36.0], [143.058701, 24.0], [146.042694, 61.0], [149.558197, 50.0], [152.072006, 231.0], [153.067093, 113.0], [169.096298, 40.0], [171.077606, 53.0], [181.059006, 41.0], [195.110397, 28.0], [196.063004, 14.0], [197.056396, 14.0], [198.581802, 71.0], [204.109299, 58.0], [211.000198, 177.0], [212.145798, 74.0], [219.105103, 45.0], [224.150299, 137.0], [226.097107, 76.0], [229.007202, 230.0], [229.079895, 31.0], [248.095093, 80.0], [254.095398, 129.0], [256.128387, 32.0], [263.09671, 403.0], [279.145294, 85.0], [299.108185, 35.0], [324.158691, 73.0], [327.1297, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 366.168 Da; putative annotation: N/A; putative formula: C19H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A9:scan:902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338124", "EXTRACTSCAN": "16585", "SCANS": "16585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9751010000-08dbf5ebd499451ec72a"}, "peaks": [[59.013199, 297.0], [61.987701, 72.0], [64.267998, 63.0], [71.013397, 396.0], [72.814102, 61.0], [72.991898, 73.0], [73.0289, 156.0], [85.029503, 191.0], [89.0242, 247.0], [99.0084, 80.0], [101.024696, 413.0], [109.169098, 80.0], [113.024498, 172.0], [115.076698, 214.0], [125.060997, 86.0], [125.098198, 95.0], [171.103104, 298.0], [199.097107, 84.0], [202.2556, 89.0], [221.118805, 999.0], [383.173187, 309.0], [486.65271, 85.0], [515.214478, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO01044 Hexahydrocurcumin (delta mass: 161.9869 Da; putative annotation: N/A; putative formula: C8H3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta4b_24HRS_B_LIPID_163_NEG_19Apr16_Legolas_HSS-T3_A925:scan:4535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338125", "EXTRACTSCAN": "16586", "SCANS": "16586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0019310000-6e825980f779104b6279"}, "peaks": [[163.121704, 17.0], [237.233505, 34.0], [239.124695, 50.0], [281.110413, 69.0], [282.118896, 64.0], [283.132812, 90.0], [284.069, 26.0], [300.076904, 11.0], [339.180389, 62.0], [340.08371, 25.0], [341.069092, 89.0], [355.052185, 274.0], [356.148102, 186.0], [357.082886, 443.0], [358.076508, 61.0], [359.156311, 18.0], [365.418396, 12.0], [371.235901, 352.0], [372.1427, 261.0], [373.169312, 999.0], [374.199493, 46.0], [375.263794, 19.0], [395.469299, 19.0], [427.205688, 14.0], [428.297394, 10.0], [429.264313, 94.0], [430.513, 11.0], [434.536804, 14.0], [445.278992, 106.0], [446.299103, 124.0], [447.163788, 493.0], [448.196686, 56.0], [453.270996, 32.0], [467.035889, 11.0], [474.558289, 15.0], [479.519897, 13.0], [491.551086, 34.0], [504.299591, 15.0], [505.583801, 12.0], [509.290985, 11.0], [512.539185, 21.0], [516.687012, 25.0], [517.572327, 36.0], [535.212524, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acadesine - 40.0 eV (delta mass: 63.9722 Da; putative annotation: N/A; putative formula: HO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338126", "EXTRACTSCAN": "16587", "SCANS": "16587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-b5cfa7cb2a138ab56960"}, "peaks": [[110.037399, 45.0], [125.0476, 999.0], [126.031601, 12.0], [153.041306, 115.0], [257.089813, 231.0], [285.084686, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 634.4094 Da; putative annotation: N/A; putative formula: C37H54N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338127", "EXTRACTSCAN": "16588", "SCANS": "16588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9520000100-d03daa50753ef63c4d20"}, "peaks": [[59.012901, 926.0], [71.013, 922.0], [82.5242, 228.0], [85.028702, 323.0], [89.023697, 748.0], [101.023598, 999.0], [113.023399, 559.0], [161.045395, 254.0], [189.2892, 230.0], [222.6474, 435.0], [281.214203, 291.0], [320.208588, 247.0], [694.782288, 267.0], [767.45697, 612.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norharmane (delta mass: 44.072 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_25_3-neg:scan:17949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338128", "EXTRACTSCAN": "16589", "SCANS": "16589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-80f10a25f17a348e0d2d"}, "peaks": [[65.195396, 12.0], [92.196899, 15.0], [98.063499, 45.0], [112.983398, 11.0], [139.167603, 17.0], [146.095901, 36.0], [148.054398, 146.0], [151.185699, 10.0], [151.9561, 15.0], [154.028107, 89.0], [167.070496, 999.0], [167.965393, 40.0], [183.111603, 17.0], [193.014404, 31.0], [202.516205, 11.0], [211.027802, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CELLOBIOSE (delta mass: 17.9664 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338129", "EXTRACTSCAN": "16590", "SCANS": "16590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8943000000-db66f2c1cc37ff2ad087"}, "peaks": [[59.012299, 235.0], [71.012299, 264.0], [73.027802, 160.0], [75.007103, 207.0], [78.957397, 270.0], [83.012497, 111.0], [85.028, 202.0], [87.007103, 222.0], [89.022797, 280.0], [95.0121, 77.0], [96.958603, 999.0], [96.967903, 92.0], [97.027802, 175.0], [99.007202, 314.0], [101.023102, 334.0], [111.043701, 96.0], [113.023003, 497.0], [115.038597, 110.0], [117.017799, 123.0], [119.033401, 136.0], [125.023201, 165.0], [129.0177, 81.0], [131.033493, 112.0], [136.938995, 127.0], [139.000504, 79.0], [141.018097, 313.0], [143.0336, 244.0], [143.044205, 139.0], [149.4487, 76.0], [159.028595, 284.0], [161.044403, 260.0], [163.060501, 111.0], [176.898697, 76.0], [177.039307, 122.0], [178.896698, 186.0], [179.054901, 159.0], [216.908005, 100.0], [222.895096, 83.0], [238.8759, 468.0], [238.902206, 140.0], [245.066193, 692.0], [256.899292, 124.0], [260.876495, 208.0], [294.208191, 88.0], [300.992798, 198.0], [323.098206, 364.0], [334.394104, 88.0], [340.833313, 142.0], [358.835999, 192.0], [359.075104, 442.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 238.024 Da; putative annotation: N/A; putative formula: C18H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC_einspuel_1:scan:3210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338130", "EXTRACTSCAN": "16591", "SCANS": "16591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4984500000-975e4c0571e374ab64e1"}, "peaks": [[62.9636, 12.0], [74.025002, 13.0], [78.958801, 494.0], [96.011101, 30.0], [96.9701, 77.0], [111.019997, 771.0], [145.057007, 19.0], [146.044693, 38.0], [158.9254, 255.0], [174.979004, 82.0], [192.989197, 227.0], [211.001404, 999.0], [224.108093, 70.0], [262.017395, 50.0], [272.958191, 90.0], [290.968414, 146.0], [305.020294, 285.0], [322.028015, 28.0], [322.046906, 112.0], [323.018311, 84.0], [323.031891, 126.0], [411.014709, 158.0], [419.058685, 159.0], [449.167908, 33.0], [467.038086, 202.0], [467.194702, 218.0], [467.218201, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 408.1633 Da; putative annotation: N/A; putative formula: C22H26N4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CCP:scan:808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338131", "EXTRACTSCAN": "16592", "SCANS": "16592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9721000000-a4d0456e602d4b8cbfea"}, "peaks": [[50.9487, 191.0], [59.012699, 591.0], [62.458801, 199.0], [63.181198, 166.0], [71.012703, 999.0], [73.028397, 276.0], [76.485802, 177.0], [85.028397, 303.0], [89.023201, 247.0], [101.023499, 436.0], [105.776299, 194.0], [113.023201, 516.0], [152.000702, 224.0], [152.667694, 184.0], [161.0448, 552.0], [186.251297, 208.0], [190.091293, 274.0], [224.212494, 375.0], [224.234695, 329.0], [276.30011, 176.0], [303.632111, 184.0], [312.297211, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 153.0686 Da; putative annotation: N/A; putative formula: C10H7N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_08:scan:1603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338132", "EXTRACTSCAN": "16593", "SCANS": "16593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8900000000-c5ed7284331976821f39"}, "peaks": [[50.088501, 57.0], [50.0909, 137.0], [57.035198, 71.0], [58.4007, 44.0], [59.013699, 369.0], [60.017399, 72.0], [60.764801, 39.0], [61.017899, 92.0], [71.0112, 98.0], [71.0159, 119.0], [72.994698, 52.0], [75.010002, 139.0], [85.029198, 497.0], [86.031403, 184.0], [87.007401, 98.0], [87.0326, 112.0], [89.010902, 60.0], [95.010399, 86.0], [95.016998, 97.0], [97.020599, 45.0], [99.003403, 84.0], [99.011497, 119.0], [101.015198, 63.0], [104.419701, 49.0], [107.038498, 51.0], [113.0242, 280.0], [114.027702, 145.0], [115.028297, 129.0], [117.0186, 57.0], [148.873596, 43.0], [150.044998, 214.0], [150.060303, 999.0], [151.0634, 379.0], [151.492401, 44.0], [152.065399, 459.0], [163.178604, 47.0], [308.949097, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 182.4926 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S070:scan:7923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338133", "EXTRACTSCAN": "16594", "SCANS": "16594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0590500000-495d2fbbea4dcb37cb60"}, "peaks": [[109.027397, 66.0], [109.063698, 32.0], [119.048103, 28.0], [121.028099, 28.0], [122.0383, 28.0], [135.043701, 88.0], [137.060196, 220.0], [137.075607, 15.0], [166.016205, 33.0], [181.029404, 56.0], [181.050903, 396.0], [182.039307, 14.0], [182.052399, 57.0], [218.101898, 270.0], [219.001907, 20.0], [219.104797, 15.0], [220.975006, 23.0], [247.0672, 11.0], [260.189697, 46.0], [261.007202, 999.0], [262.009796, 193.0], [263.003113, 74.0], [263.018097, 16.0], [264.003113, 28.0], [275.10379, 11.0], [437.150391, 53.0], [437.206604, 127.0], [438.164001, 14.0], [439.103394, 21.0], [439.138306, 106.0], [440.120911, 36.0], [441.1203, 29.0], [441.164886, 118.0], [443.049011, 488.0], [443.114014, 51.0], [443.181885, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 243.0847 Da; putative annotation: N/A; putative formula: C11H18NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:2418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338134", "EXTRACTSCAN": "16595", "SCANS": "16595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-357a09ffca773c5c9aae"}, "peaks": [[68.6959, 13.0], [69.464897, 12.0], [82.0942, 13.0], [86.357903, 12.0], [92.501801, 12.0], [116.694801, 15.0], [122.2603, 13.0], [150.042099, 270.0], [161.922699, 14.0], [168.317703, 14.0], [171.110901, 14.0], [176.057404, 31.0], [176.551102, 13.0], [225.975403, 13.0], [263.395203, 13.0], [266.089294, 999.0], [306.081299, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 492.1405 Da; putative annotation: N/A; putative formula: C32H28O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096978_n:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338135", "EXTRACTSCAN": "16596", "SCANS": "16596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9311050000-31484d8991fc7da6cdfe"}, "peaks": [[54.284401, 229.0], [59.012299, 999.0], [65.639999, 255.0], [71.012199, 344.0], [85.028503, 269.0], [85.929604, 239.0], [89.022598, 804.0], [153.054306, 510.0], [175.095993, 484.0], [177.041107, 310.0], [259.062592, 528.0], [313.325287, 300.0], [389.855988, 326.0], [521.983215, 310.0], [551.21582, 822.0], [573.197876, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 90.0321 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:2492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338136", "EXTRACTSCAN": "16597", "SCANS": "16597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9410000000-5d0ffb5eb5d0a4d1281a"}, "peaks": [[54.7995, 111.0], [57.033501, 121.0], [59.012501, 806.0], [71.012398, 701.0], [72.947403, 123.0], [72.991898, 221.0], [75.007202, 314.0], [76.968201, 117.0], [85.028, 990.0], [87.007202, 196.0], [89.023003, 303.0], [95.011902, 159.0], [99.007301, 537.0], [100.147301, 127.0], [113.023102, 999.0], [117.017899, 192.0], [132.709503, 138.0], [139.0392, 221.0], [165.054199, 160.0], [175.882294, 132.0], [183.028595, 184.0], [183.065201, 448.0], [215.037704, 117.0], [279.086914, 466.0], [327.905487, 140.0], [359.096008, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 84.0209 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338137", "EXTRACTSCAN": "16598", "SCANS": "16598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9330000000-2f73f4cbd33f7f3d10d4"}, "peaks": [[56.373699, 49.0], [59.0126, 999.0], [71.012497, 576.0], [73.028297, 109.0], [73.2117, 49.0], [74.080597, 44.0], [83.012703, 94.0], [85.028297, 173.0], [87.0075, 67.0], [89.023003, 377.0], [99.007599, 70.0], [101.023003, 427.0], [113.023003, 175.0], [119.033401, 186.0], [120.024002, 53.0], [143.033096, 63.0], [166.689499, 43.0], [210.084305, 56.0], [235.082306, 114.0], [279.072601, 684.0], [279.230896, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 164.0834 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338138", "EXTRACTSCAN": "16599", "SCANS": "16599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1900000000-284d37fde623d7b7d049"}, "peaks": [[72.9916, 55.0], [79.017502, 205.0], [81.032997, 41.0], [83.048698, 31.0], [87.043701, 33.0], [87.1455, 45.0], [88.706596, 32.0], [91.800903, 111.0], [95.048798, 54.0], [107.049004, 42.0], [109.027702, 31.0], [109.063797, 34.0], [111.0439, 47.0], [123.007301, 36.0], [123.043602, 47.0], [123.080101, 85.0], [124.015198, 57.0], [125.023003, 88.0], [135.043793, 79.0], [139.002701, 33.0], [139.038895, 90.0], [147.258194, 32.0], [148.740295, 31.0], [149.059296, 44.0], [149.096298, 65.0], [151.002701, 102.0], [151.038895, 36.0], [151.075302, 999.0], [153.054001, 57.0], [161.023407, 209.0], [164.083801, 68.0], [165.078094, 57.0], [165.091003, 592.0], [166.061295, 41.0], [167.071396, 39.0], [172.109497, 33.0], [179.033096, 38.0], [181.8172, 36.0], [193.050797, 38.0], [194.0578, 193.0], [195.065308, 322.0], [197.044205, 67.0], [198.052597, 210.0], [226.047104, 79.0], [254.986099, 60.0], [278.987701, 46.0], [298.993805, 39.0], [315.161407, 31.0], [359.150696, 116.0], [359.189789, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Trp (delta mass: 67.9885 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_180NEG:scan:4602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338139", "EXTRACTSCAN": "16600", "SCANS": "16600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1239000000-b3d80a60dba777701440"}, "peaks": [[51.145, 28.0], [54.183399, 25.0], [54.314201, 26.0], [74.621696, 27.0], [84.092903, 26.0], [85.041397, 62.0], [97.000603, 23.0], [105.936798, 26.0], [112.167198, 23.0], [116.051399, 41.0], [132.034897, 26.0], [133.880798, 26.0], [145.748398, 27.0], [148.997604, 26.0], [153.552505, 29.0], [175.089096, 56.0], [177.104797, 26.0], [203.084793, 100.0], [214.1008, 44.0], [221.095596, 293.0], [243.659103, 26.0], [264.9245, 35.0], [306.165192, 47.0], [350.154785, 999.0], [372.136505, 151.0], [418.143402, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10-Hydroxycamptothecin CollisionEnergy:102040 (delta mass: 18.0565 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_89:scan:1888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338140", "EXTRACTSCAN": "16601", "SCANS": "16601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0029000000-85316d122cff64b7bf38"}, "peaks": [[181.087708, 12.0], [199.087799, 13.0], [217.081696, 15.0], [219.027695, 12.0], [223.197495, 11.0], [231.103104, 32.0], [233.145401, 14.0], [243.108902, 20.0], [247.231598, 16.0], [249.194305, 49.0], [257.001801, 11.0], [261.241791, 24.0], [263.132507, 17.0], [275.188385, 99.0], [277.141602, 19.0], [278.885498, 13.0], [289.237, 11.0], [291.268005, 33.0], [293.117706, 194.0], [301.200592, 22.0], [305.214294, 55.0], [307.172607, 17.0], [309.154785, 29.0], [317.120209, 10.0], [319.167389, 188.0], [321.173096, 15.0], [335.079498, 24.0], [336.166199, 12.0], [337.146088, 999.0], [345.30661, 12.0], [349.025909, 93.0], [363.10611, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetamide - 40.0 eV (delta mass: 404.2324 Da; putative annotation: N/A; putative formula: C23H28N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:25:scan:3239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338141", "EXTRACTSCAN": "16602", "SCANS": "16602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-a7375170c3239ff17a44"}, "peaks": [[51.1418, 115.0], [52.113201, 120.0], [54.249298, 110.0], [65.930397, 116.0], [88.283203, 118.0], [89.168602, 125.0], [108.457497, 121.0], [109.588699, 130.0], [116.071098, 158.0], [130.086594, 485.0], [173.071793, 999.0], [178.961502, 115.0], [192.909302, 125.0], [323.093109, 117.0], [547.297424, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 518.2627 Da; putative annotation: (1R)-4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-3-en-1-yl 6-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside; putative formula: C25H42O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_RA3_01_8465:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338142", "EXTRACTSCAN": "16603", "SCANS": "16603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1820019000-7d4923b257b53ff5f920"}, "peaks": [[71.015297, 95.0], [82.420097, 21.0], [85.031403, 62.0], [90.0242, 15.0], [95.0159, 32.0], [99.0084, 70.0], [101.023499, 170.0], [113.023903, 206.0], [119.035698, 160.0], [131.035202, 181.0], [139.0056, 58.0], [143.0345, 33.0], [157.016907, 47.0], [159.027695, 28.0], [161.043503, 695.0], [165.054306, 15.0], [177.580795, 14.0], [179.056503, 142.0], [180.070099, 24.0], [203.490097, 22.0], [205.033005, 36.0], [221.067505, 382.0], [222.072006, 15.0], [263.070892, 72.0], [269.046509, 53.0], [292.861389, 15.0], [305.8638, 34.0], [341.100098, 19.0], [361.7211, 19.0], [514.658997, 16.0], [517.344604, 14.0], [537.675781, 22.0], [552.278381, 134.0], [552.771484, 26.0], [552.80957, 26.0], [569.587585, 14.0], [598.830505, 22.0], [632.312073, 14.0], [632.558899, 14.0], [633.234619, 68.0], [633.296875, 999.0], [633.799683, 407.0], [634.287598, 38.0], [634.777283, 19.0], [636.819397, 26.0], [656.299622, 102.0], [656.799805, 36.0], [660.273193, 42.0], [661.087585, 15.0], [674.444824, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid (delta mass: 87.0137 Da; putative annotation: N/A; putative formula: C3H5NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_56:scan:27394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338143", "EXTRACTSCAN": "16604", "SCANS": "16604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0890000000-06699daabbcc3da51e93"}, "peaks": [[184.018707, 999.0], [184.4198, 275.0], [199.028198, 35.0], [212.958405, 73.0], [227.055695, 101.0], [227.058105, 104.0], [228.035904, 351.0], [229.039902, 483.0], [229.612503, 76.0], [271.051208, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 180.0639 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D21_NEG:scan:2199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338144", "EXTRACTSCAN": "16605", "SCANS": "16605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-7900000000-76646c6b9bc7665cc00f"}, "peaks": [[52.881802, 27.0], [56.2491, 25.0], [56.4445, 28.0], [59.857101, 25.0], [63.003101, 25.0], [71.013496, 677.0], [73.0289, 30.0], [76.094398, 25.0], [80.170502, 30.0], [83.013298, 27.0], [85.0289, 112.0], [87.008202, 61.0], [88.159203, 29.0], [89.024101, 999.0], [93.613297, 25.0], [95.013199, 100.0], [95.751701, 23.0], [101.024002, 606.0], [113.024002, 535.0], [119.0345, 415.0], [125.023804, 39.0], [131.034195, 91.0], [143.034607, 185.0], [148.779602, 28.0], [149.044601, 76.0], [161.045303, 155.0], [173.162994, 25.0], [173.473007, 35.0], [178.073898, 29.0], [178.343201, 26.0], [179.055496, 388.0], [180.065598, 64.0], [181.069199, 50.0], [187.648193, 32.0], [209.710693, 28.0], [240.5466, 34.0], [315.134308, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 64.0491 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep3:scan:959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338145", "EXTRACTSCAN": "16606", "SCANS": "16606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1390000000-43c8f33d5d6bbfb09cf7"}, "peaks": [[51.185001, 49.0], [52.513699, 54.0], [52.930199, 47.0], [54.007999, 45.0], [55.8256, 51.0], [58.028301, 44.0], [59.0126, 50.0], [68.566597, 45.0], [83.467796, 57.0], [95.255898, 48.0], [96.044296, 59.0], [109.064598, 61.0], [110.023499, 115.0], [112.039001, 137.0], [124.0392, 84.0], [126.903702, 88.0], [138.054703, 88.0], [147.080597, 55.0], [149.096207, 78.0], [173.0961, 78.0], [174.091293, 75.0], [190.020996, 47.0], [190.0858, 55.0], [190.222504, 46.0], [191.071304, 44.0], [191.081802, 99.0], [191.107605, 74.0], [191.117905, 68.0], [192.102203, 194.0], [197.906693, 58.0], [203.905807, 47.0], [207.100098, 49.0], [215.036194, 318.0], [215.049301, 999.0], [217.086502, 89.0], [217.097504, 133.0], [220.728302, 50.0], [224.4814, 49.0], [235.060394, 64.0], [235.072998, 52.0], [235.097397, 87.0], [235.108307, 421.0], [235.145294, 77.0], [236.092194, 72.0], [246.065201, 47.0], [261.087891, 68.0], [279.050293, 79.0], [279.086212, 166.0], [279.100189, 649.0], [279.13501, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3_HydroxyPhenyl_AceticAcid (delta mass: 86.0001 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:3040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338146", "EXTRACTSCAN": "16607", "SCANS": "16607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-5960000000-390be4ed52b6c131a2bf"}, "peaks": [[61.455101, 83.0], [63.227798, 97.0], [65.001701, 87.0], [68.996498, 74.0], [70.369904, 278.0], [80.963799, 278.0], [91.0177, 165.0], [93.033302, 491.0], [96.780197, 113.0], [105.033501, 91.0], [108.0205, 118.0], [109.028099, 97.0], [121.027496, 104.0], [123.043602, 99.0], [133.028107, 439.0], [136.039093, 153.0], [137.042999, 188.0], [144.924301, 82.0], [149.059402, 146.0], [161.023697, 98.0], [163.039093, 178.0], [193.049805, 917.0], [201.927307, 84.0], [207.062805, 139.0], [219.490601, 85.0], [237.040604, 999.0], [237.077606, 289.0], [237.1138, 331.0], [237.148895, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 293.1552 Da; putative annotation: N/A; putative formula: C16H24NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:8690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338147", "EXTRACTSCAN": "16608", "SCANS": "16608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-4940000000-c84bebd4b5e58f189973"}, "peaks": [[57.033798, 15.0], [59.013199, 246.0], [59.014599, 13.0], [71.013298, 303.0], [72.016701, 17.0], [73.0289, 169.0], [74.032303, 12.0], [83.013397, 56.0], [84.016701, 11.0], [85.029099, 202.0], [86.032402, 14.0], [87.008301, 23.0], [89.024101, 76.0], [91.913101, 14.0], [95.013603, 24.0], [95.049797, 12.0], [97.029297, 18.0], [99.008499, 85.0], [101.0242, 623.0], [102.027603, 57.0], [111.009003, 12.0], [113.024399, 227.0], [114.027603, 22.0], [125.0242, 16.0], [131.034897, 999.0], [132.038193, 104.0], [133.039307, 16.0], [143.034897, 31.0], [159.0298, 58.0], [161.045395, 294.0], [162.048798, 56.0], [169.014404, 16.0], [175.112701, 23.0], [263.149689, 989.0], [264.153107, 306.0], [265.154297, 54.0], [395.191895, 80.0], [396.196198, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutamine (delta mass: 129.0669 Da; putative annotation: N/A; putative formula: C3H7N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338148", "EXTRACTSCAN": "16609", "SCANS": "16609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0910000000-768b0671dc3d51bfebf0"}, "peaks": [[41.999401, 52.0], [58.031101, 19.0], [74.025101, 35.0], [82.028603, 63.0], [84.046303, 37.0], [94.0299, 11.0], [97.042099, 14.0], [99.057602, 15.0], [101.071999, 75.0], [109.041298, 173.0], [123.061996, 31.0], [125.076797, 37.0], [127.052498, 419.0], [128.036499, 787.0], [135.057098, 21.0], [144.634201, 18.0], [145.062607, 999.0], [147.656296, 18.0], [166.099503, 19.0], [167.081802, 14.0], [168.113907, 60.0], [169.100906, 24.0], [176.086105, 19.0], [194.094498, 228.0], [212.104004, 61.0], [238.087204, 221.0], [256.096405, 116.0], [274.1008, 12.0], [274.117889, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00184 PE 38:6 (delta mass: 67.9937 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "830.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_12.74:scan:1854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338149", "EXTRACTSCAN": "16610", "SCANS": "16610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0032000910-0d6855bc1ce3ec2f9f37"}, "peaks": [[140.009995, 16.0], [196.036606, 18.0], [229.198593, 14.0], [255.233704, 243.0], [283.242798, 135.0], [327.233185, 309.0], [434.265594, 19.0], [452.280212, 61.0], [756.541687, 78.0], [762.508118, 999.0], [794.571228, 12.0], [830.494385, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 198.0284 Da; putative annotation: N/A; putative formula: C8H10N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_18:scan:4171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338150", "EXTRACTSCAN": "16611", "SCANS": "16611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4951100000-f7faefd423d57f4a7fb7"}, "peaks": [[59.012299, 381.0], [71.012199, 109.0], [71.586502, 41.0], [73.027901, 193.0], [73.263702, 52.0], [82.005997, 51.0], [83.012604, 68.0], [89.023003, 176.0], [97.027802, 178.0], [100.038803, 397.0], [101.022903, 834.0], [102.461304, 41.0], [119.033096, 325.0], [123.124603, 37.0], [124.956802, 48.0], [143.0336, 46.0], [160.060394, 186.0], [161.0439, 477.0], [202.070099, 328.0], [220.080704, 181.0], [262.092194, 999.0], [304.10199, 308.0], [418.111115, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 116.063 Da; putative annotation: N/A; putative formula: C9H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:1892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338151", "EXTRACTSCAN": "16612", "SCANS": "16612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0601-8930100000-b9f4184805f732636699"}, "peaks": [[57.033699, 210.0], [59.012901, 433.0], [69.033699, 204.0], [71.012802, 304.0], [72.991997, 650.0], [73.028397, 999.0], [75.007698, 435.0], [83.012802, 231.0], [83.049103, 225.0], [85.028297, 310.0], [87.007797, 484.0], [95.0494, 265.0], [97.028297, 439.0], [99.007896, 455.0], [99.043999, 390.0], [101.023804, 273.0], [111.0075, 308.0], [111.043999, 406.0], [113.023399, 348.0], [113.059998, 212.0], [115.039299, 276.0], [123.0439, 181.0], [125.023399, 318.0], [125.059898, 260.0], [127.038902, 195.0], [133.065002, 299.0], [135.044403, 199.0], [137.059998, 327.0], [139.039307, 199.0], [141.054703, 239.0], [151.038895, 211.0], [151.074997, 245.0], [153.055801, 204.0], [160.841202, 252.0], [161.060394, 191.0], [165.055801, 203.0], [173.060699, 184.0], [188.745499, 191.0], [193.048996, 207.0], [193.085403, 210.0], [207.065796, 210.0], [219.028595, 639.0], [219.055405, 598.0], [219.100601, 213.0], [229.124496, 181.0], [237.076599, 210.0], [277.104095, 236.0], [303.158905, 409.0], [381.155304, 205.0], [457.168396, 800.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 433.2426 Da; putative annotation: N/A; putative formula: C19H35N3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338152", "EXTRACTSCAN": "16613", "SCANS": "16613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0560-6945400000-d29af3753c6d8c215b62"}, "peaks": [[51.666698, 71.0], [59.012798, 455.0], [64.148903, 64.0], [66.588303, 59.0], [71.012703, 235.0], [89.0233, 509.0], [101.023399, 177.0], [113.023201, 177.0], [128.034195, 919.0], [130.085907, 95.0], [131.033798, 178.0], [149.0448, 286.0], [166.086105, 76.0], [222.525604, 75.0], [227.102402, 79.0], [239.066696, 152.0], [258.181793, 567.0], [330.203186, 999.0], [342.202606, 105.0], [402.226288, 468.0], [420.232788, 275.0], [467.144409, 151.0], [492.255188, 160.0], [582.247925, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 119.9591 Da; putative annotation: N/A; putative formula: C6HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:pos_pooled_QC4_20200814193143:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338153", "EXTRACTSCAN": "16614", "SCANS": "16614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9110000000-d24201ea1aa78c9e14bb"}, "peaks": [[54.968601, 60.0], [59.458099, 54.0], [59.655998, 65.0], [64.357903, 62.0], [65.017197, 57.0], [70.393898, 98.0], [70.397499, 138.0], [78.954803, 800.0], [91.984802, 55.0], [96.538696, 90.0], [96.968697, 999.0], [132.9711, 62.0], [138.979904, 71.0], [198.917694, 86.0], [198.999802, 76.0], [238.625107, 56.0], [259.022705, 378.0], [378.979187, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 97.0168 Da; putative annotation: N/A; putative formula: C4H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338154", "EXTRACTSCAN": "16615", "SCANS": "16615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9601100000-2cb80fa5acd139f51917"}, "peaks": [[51.391499, 179.0], [59.0126, 999.0], [60.060902, 201.0], [71.012398, 402.0], [72.073898, 191.0], [82.202202, 173.0], [85.028297, 187.0], [87.007698, 285.0], [89.023003, 347.0], [90.323898, 201.0], [114.018204, 241.0], [114.090401, 208.0], [115.038597, 284.0], [119.033401, 231.0], [122.371803, 185.0], [122.908798, 203.0], [136.677795, 188.0], [180.065506, 430.0], [186.076904, 268.0], [195.336105, 186.0], [288.303314, 224.0], [317.249115, 209.0], [331.248413, 196.0], [438.126709, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Asn (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:6811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338155", "EXTRACTSCAN": "16616", "SCANS": "16616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9110000000-b900f802fda3ac5d6052"}, "peaks": [[58.028801, 53.0], [58.029099, 128.0], [58.029301, 210.0], [58.029499, 245.0], [58.029701, 175.0], [58.0299, 95.0], [70.028999, 144.0], [70.029297, 284.0], [70.029503, 426.0], [70.0298, 400.0], [70.030098, 250.0], [70.030403, 110.0], [71.024597, 92.0], [71.024803, 125.0], [71.025101, 101.0], [71.025398, 59.0], [73.039597, 120.0], [73.039902, 390.0], [73.040199, 714.0], [73.040497, 999.0], [73.040802, 850.0], [73.0411, 510.0], [73.041397, 196.0], [96.007698, 56.0], [96.008202, 185.0], [96.008598, 341.0], [96.009102, 485.0], [96.009499, 427.0], [96.010002, 262.0], [96.010399, 111.0], [103.050598, 73.0], [103.051003, 115.0], [103.051498, 115.0], [103.052002, 73.0], [114.018303, 79.0], [114.018898, 150.0], [114.019501, 217.0], [114.020103, 195.0], [114.020699, 120.0], [188.066803, 53.0], [188.067993, 70.0], [188.069199, 52.0], [200.066406, 53.0], [200.067703, 78.0], [200.069107, 69.0], [218.075806, 108.0], [218.077301, 186.0], [218.078796, 238.0], [218.080307, 181.0], [218.081894, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Gulono-1,4-lactone (delta mass: 46.0048 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT3_NEG:scan:4167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338156", "EXTRACTSCAN": "16617", "SCANS": "16617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-edf3b4025ba050a3a45c"}, "peaks": [[59.0135, 99.0], [71.013603, 146.0], [73.850197, 79.0], [78.8946, 87.0], [89.024498, 139.0], [99.008797, 390.0], [105.860497, 90.0], [129.019394, 931.0], [141.020294, 96.0], [150.497498, 81.0], [159.029907, 156.0], [177.040497, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:9401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338157", "EXTRACTSCAN": "16618", "SCANS": "16618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009300000-5f43250525afd15bb405"}, "peaks": [[151.003494, 106.0], [163.003494, 11.0], [178.998398, 94.0], [255.029907, 53.0], [271.024597, 61.0], [272.029297, 13.0], [283.024414, 12.0], [300.027496, 980.0], [301.034912, 999.0], [302.038788, 188.0], [447.092896, 686.0], [448.096405, 213.0], [449.097412, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Trp (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338158", "EXTRACTSCAN": "16619", "SCANS": "16619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1952000000-434211236e7616570509"}, "peaks": [[59.012501, 22.0], [61.9869, 35.0], [71.012398, 32.0], [72.007698, 19.0], [73.028198, 19.0], [74.0233, 105.0], [82.028397, 32.0], [85.039597, 20.0], [88.039001, 88.0], [91.798897, 27.0], [101.070801, 85.0], [108.044197, 19.0], [109.039497, 36.0], [112.0392, 43.0], [113.070702, 50.0], [116.049202, 194.0], [119.049202, 32.0], [124.039001, 23.0], [126.055, 36.0], [127.050003, 297.0], [128.033905, 284.0], [130.086594, 26.0], [138.054703, 21.0], [139.050201, 24.0], [141.065704, 263.0], [141.102097, 47.0], [142.064896, 68.0], [153.066101, 30.0], [157.076294, 20.0], [159.078796, 20.0], [159.091507, 77.0], [161.024002, 35.0], [170.044907, 25.0], [171.076599, 21.0], [182.044998, 22.0], [185.055893, 279.0], [185.091904, 152.0], [186.056, 40.0], [200.055695, 79.0], [203.081802, 999.0], [244.145294, 28.0], [270.124512, 129.0], [288.13681, 28.0], [300.136597, 26.0], [314.114288, 436.0], [317.151001, 19.0], [332.125488, 156.0], [332.161987, 44.0], [386.136688, 44.0], [404.143707, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 97.9556 Da; putative annotation: N/A; putative formula: C3H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D57_NEG:scan:3145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338159", "EXTRACTSCAN": "16620", "SCANS": "16620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-3940000000-ba8a62ad55b26d81e677"}, "peaks": [[51.672199, 108.0], [59.389198, 84.0], [59.403099, 86.0], [59.5835, 83.0], [60.453098, 83.0], [75.008102, 330.0], [91.280098, 91.0], [135.029404, 820.0], [146.509003, 93.0], [148.766907, 101.0], [148.773895, 123.0], [148.782593, 125.0], [148.798996, 205.0], [148.807404, 90.0], [148.815308, 97.0], [154.946793, 186.0], [167.5233, 91.0], [173.611298, 89.0], [188.9841, 196.0], [232.975006, 123.0], [233.154099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 550.1745 Da; putative annotation: N/A; putative formula: C19H34O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_17_T10_NEG:scan:5847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338160", "EXTRACTSCAN": "16621", "SCANS": "16621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-8900000000-851c2092af0029915f7a"}, "peaks": [[59.012901, 92.0], [59.013302, 105.0], [71.011703, 116.0], [71.012299, 404.0], [71.012901, 731.0], [71.013397, 999.0], [71.014, 817.0], [71.014603, 481.0], [71.015099, 170.0], [73.028099, 92.0], [73.028702, 187.0], [73.029297, 202.0], [73.0299, 103.0], [85.028397, 124.0], [85.029198, 199.0], [85.0299, 191.0], [85.030701, 87.0], [89.023102, 135.0], [89.023903, 214.0], [89.024696, 209.0], [89.025497, 125.0], [97.028603, 146.0], [97.029503, 213.0], [97.030403, 186.0], [97.031303, 107.0], [101.021698, 117.0], [101.022697, 323.0], [101.023697, 545.0], [101.024597, 624.0], [101.025597, 428.0], [101.026497, 218.0], [113.022903, 151.0], [113.024002, 223.0], [113.025101, 204.0], [113.026299, 94.0], [119.033302, 87.0], [119.0345, 112.0], [119.035698, 105.0], [161.039703, 95.0], [161.041702, 315.0], [161.043594, 545.0], [161.045593, 694.0], [161.047501, 521.0], [161.049393, 295.0], [161.051407, 91.0], [179.051804, 115.0], [179.054092, 212.0], [179.056305, 291.0], [179.058594, 245.0], [179.060898, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 99.0686 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Pooled_Beers_multibeers_5:scan:2097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338161", "EXTRACTSCAN": "16622", "SCANS": "16622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700000000-4e76b8a675eb5fe1b111"}, "peaks": [[55.017899, 80.0], [55.018299, 86.0], [55.0187, 65.0], [71.011902, 171.0], [71.012497, 465.0], [71.013, 790.0], [71.013603, 999.0], [71.014198, 756.0], [71.014702, 430.0], [71.015297, 116.0], [73.028099, 78.0], [73.028702, 122.0], [73.029297, 138.0], [73.0299, 113.0], [73.030502, 66.0], [78.926498, 56.0], [83.013397, 63.0], [83.014099, 63.0], [85.027702, 153.0], [85.028503, 280.0], [85.029198, 381.0], [85.0299, 306.0], [85.030701, 177.0], [85.031403, 56.0], [89.023903, 62.0], [89.024696, 56.0], [99.008102, 79.0], [99.009003, 82.0], [99.010002, 60.0], [101.021797, 111.0], [101.022797, 255.0], [101.023804, 413.0], [101.024696, 448.0], [101.025703, 300.0], [101.026703, 150.0], [113.021698, 119.0], [113.022903, 246.0], [113.024002, 373.0], [113.0252, 348.0], [113.026299, 218.0], [113.027397, 97.0], [161.039597, 80.0], [161.041595, 270.0], [161.043503, 465.0], [161.045395, 575.0], [161.047394, 427.0], [161.049301, 240.0], [161.0513, 77.0], [161.057404, 59.0], [229.690598, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 1.8513 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.874000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338162", "EXTRACTSCAN": "16623", "SCANS": "16623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2190000000-55a4401314e206475053"}, "peaks": [[59.012501, 32.0], [61.987, 24.0], [71.012497, 22.0], [76.968903, 17.0], [78.957703, 264.0], [79.9562, 18.0], [80.963799, 26.0], [96.9589, 626.0], [96.968201, 143.0], [98.954697, 61.0], [118.940903, 497.0], [138.969604, 167.0], [140.964905, 14.0], [152.916504, 20.0], [168.980606, 30.0], [176.900696, 13.0], [198.918701, 15.0], [198.990997, 130.0], [200.985107, 13.0], [210.903595, 14.0], [212.900604, 51.0], [212.934601, 14.0], [214.897598, 39.0], [214.914993, 195.0], [215.914795, 38.0], [228.929596, 999.0], [229.929504, 158.0], [230.894699, 275.0], [230.926895, 29.0], [230.945999, 16.0], [231.895004, 43.0], [232.890594, 86.0], [234.887405, 14.0], [238.898804, 23.0], [240.8965, 26.0], [242.890793, 31.0], [242.945404, 351.0], [242.970505, 17.0], [243.945801, 70.0], [244.843094, 30.0], [246.940399, 102.0], [247.939804, 15.0], [258.889404, 223.0], [259.012909, 401.0], [259.889801, 35.0], [260.015594, 74.0], [260.872314, 437.0], [260.956085, 788.0], [261.008606, 37.0], [261.029297, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-D-MANNOSAMINE (delta mass: 435.1385 Da; putative annotation: N/A; putative formula: C18H29NO7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A45M_Neg_MS2_rep1:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338163", "EXTRACTSCAN": "16624", "SCANS": "16624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-4360971000-3e2ccb5cb7565db80c1d"}, "peaks": [[71.013901, 30.0], [72.993103, 33.0], [73.029503, 14.0], [78.959, 53.0], [85.029503, 30.0], [87.008698, 218.0], [89.024399, 17.0], [96.959999, 132.0], [96.969597, 19.0], [97.029503, 23.0], [98.061203, 13.0], [100.040497, 35.0], [101.024399, 25.0], [103.003601, 14.0], [112.040298, 15.0], [112.985703, 16.0], [113.024399, 60.0], [125.024399, 48.0], [126.056198, 16.0], [127.040199, 19.0], [128.035507, 19.0], [129.019394, 22.0], [139.0401, 27.0], [142.050903, 44.0], [145.050705, 15.0], [154.050903, 14.0], [156.066696, 15.0], [166.050995, 34.0], [170.046005, 18.0], [184.0616, 18.0], [201.070999, 92.0], [202.074005, 18.0], [202.078796, 345.0], [203.081497, 45.0], [203.087296, 58.0], [228.087799, 14.0], [228.572601, 16.0], [272.077606, 101.0], [288.108795, 47.0], [314.087799, 16.0], [332.098389, 50.0], [452.141113, 30.0], [494.133911, 18.0], [494.151398, 999.0], [495.15509, 26.0], [536.162292, 64.0], [554.172424, 738.0], [555.17572, 35.0], [655.14447, 21.0], [655.220276, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Gulono-1,4-lactone (delta mass: 128.0241 Da; putative annotation: N/A; putative formula: C5N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_A11_529:scan:201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338164", "EXTRACTSCAN": "16625", "SCANS": "16625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-856e1f0a9de68c5e955c"}, "peaks": [[57.0336, 80.0], [59.013, 45.0], [71.0131, 78.0], [75.008102, 64.0], [77.987701, 10.0], [82.945602, 32.0], [85.028999, 53.0], [87.008301, 15.0], [89.024002, 16.0], [94.924599, 86.0], [96.975899, 12.0], [99.0084, 144.0], [106.553902, 10.0], [111.008598, 13.0], [114.936302, 26.0], [115.939598, 12.0], [116.934402, 20.0], [126.935898, 25.0], [127.001503, 18.0], [129.011398, 12.0], [129.019196, 871.0], [136.913406, 29.0], [136.985901, 15.0], [159.029694, 127.0], [168.374298, 10.0], [177.027405, 13.0], [177.040298, 999.0], [195.050903, 180.0], [205.867599, 18.0], [217.033295, 14.0], [234.943604, 11.0], [277.17691, 11.0], [285.019989, 39.0], [291.511597, 12.0], [305.064606, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 206.0794 Da; putative annotation: N/A; putative formula: C8H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_13_HILICneg:scan:11059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338165", "EXTRACTSCAN": "16626", "SCANS": "16626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9304000000-4ba23ca8f302cd163f3e"}, "peaks": [[44.909302, 69.0], [45.0219, 87.0], [47.532799, 98.0], [59.013901, 999.0], [71.014099, 225.0], [73.0298, 130.0], [89.024597, 196.0], [91.440903, 74.0], [101.024696, 150.0], [115.039703, 94.0], [133.050995, 206.0], [163.061707, 166.0], [193.071503, 168.0], [356.987488, 105.0], [357.139008, 571.0], [357.214111, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 176.0684 Da; putative annotation: N/A; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:12905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338166", "EXTRACTSCAN": "16627", "SCANS": "16627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9805000000-fa22a799b96ee632d5d2"}, "peaks": [[41.5686, 225.0], [59.014198, 703.0], [71.014198, 388.0], [71.054398, 223.0], [87.009003, 309.0], [89.024803, 521.0], [101.024597, 383.0], [106.093102, 228.0], [119.035301, 277.0], [121.886398, 189.0], [145.019302, 218.0], [161.0466, 418.0], [193.072098, 492.0], [354.980011, 371.0], [355.126099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-D-Xylobiose (delta mass: 67.9859 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:11476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338167", "EXTRACTSCAN": "16628", "SCANS": "16628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2291000000-a7663c62ecfb852124c1"}, "peaks": [[51.271599, 12.0], [59.013802, 67.0], [70.725197, 11.0], [71.013901, 91.0], [79.958298, 12.0], [85.029602, 104.0], [87.009201, 34.0], [89.025002, 33.0], [101.024696, 19.0], [109.041702, 28.0], [113.024597, 216.0], [113.036797, 24.0], [127.051399, 13.0], [129.019699, 11.0], [137.220795, 11.0], [139.697205, 13.0], [149.046204, 39.0], [187.108597, 50.0], [205.072296, 16.0], [217.1194, 29.0], [248.972305, 19.0], [259.132996, 52.0], [269.006897, 11.0], [269.045807, 999.0], [270.049713, 47.0], [281.087891, 431.0], [313.113586, 17.0], [328.986389, 45.0], [349.003113, 191.0], [349.07431, 24.0], [349.155701, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 170.0217 Da; putative annotation: N/A; putative formula: C7H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338168", "EXTRACTSCAN": "16629", "SCANS": "16629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-6a12cceebdd11abdb7c9"}, "peaks": [[59.013199, 71.0], [62.8274, 31.0], [71.013298, 66.0], [72.992599, 34.0], [75.008202, 52.0], [78.958702, 62.0], [87.008202, 53.0], [89.024002, 32.0], [91.914497, 42.0], [96.126198, 34.0], [96.959801, 209.0], [96.969299, 69.0], [99.008499, 34.0], [101.0242, 76.0], [113.024101, 35.0], [115.0037, 47.0], [116.0718, 79.0], [125.024101, 156.0], [126.027496, 36.0], [127.040001, 52.0], [128.035202, 31.0], [129.019196, 31.0], [133.014099, 174.0], [137.024307, 65.0], [151.039703, 35.0], [160.495407, 32.0], [161.093201, 30.0], [165.040298, 105.0], [166.848602, 30.0], [167.021194, 35.0], [168.006302, 41.0], [169.014206, 447.0], [170.017593, 49.0], [171.029907, 67.0], [173.045593, 65.0], [186.077103, 39.0], [188.056107, 35.0], [188.092407, 36.0], [189.039993, 64.0], [191.056107, 999.0], [193.014099, 55.0], [193.277496, 31.0], [194.776306, 32.0], [241.035507, 138.0], [256.997498, 77.0], [257.437714, 35.0], [299.743713, 30.0], [300.965515, 103.0], [310.338196, 32.0], [361.076599, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Glu (delta mass: 43.0111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crt-10012018-3:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338169", "EXTRACTSCAN": "16630", "SCANS": "16630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h0a-2940000000-3ab83ac09f8dc00157a5"}, "peaks": [[58.845299, 200.0], [67.026398, 200.0], [70.029602, 200.0], [71.036102, 200.0], [82.035301, 200.0], [83.039597, 200.0], [88.042198, 200.0], [96.012703, 333.0], [96.833397, 200.0], [97.012604, 200.0], [102.058502, 533.0], [107.0103, 200.0], [110.066299, 200.0], [112.073303, 333.0], [113.037804, 866.0], [114.019997, 200.0], [114.652496, 200.0], [125.573997, 200.0], [127.047997, 200.0], [127.492302, 200.0], [128.034805, 999.0], [128.298492, 200.0], [129.046295, 200.0], [130.469406, 200.0], [130.969803, 333.0], [131.584396, 200.0], [132.640701, 200.0], [133.769806, 200.0], [142.895493, 200.0], [144.905594, 200.0], [146.041199, 666.0], [146.662903, 200.0], [148.503006, 200.0], [150.070908, 200.0], [182.050797, 333.0], [225.065994, 533.0], [226.062393, 333.0], [243.055405, 333.0], [254.103104, 200.0], [259.962494, 200.0], [261.058502, 200.0], [268.070801, 200.0], [268.924408, 200.0], [272.897614, 200.0], [285.938995, 200.0], [286.067902, 866.0], [286.937592, 200.0], [287.045288, 333.0], [291.438812, 200.0], [304.070801, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indolelactic acid (delta mass: 67.0063 Da; putative annotation: N/A; putative formula: C3HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crt-10272018-3:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338170", "EXTRACTSCAN": "16631", "SCANS": "16631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1970000000-eca459040b90319ebda6"}, "peaks": [[73.735703, 176.0], [74.018501, 176.0], [83.057503, 176.0], [86.943604, 176.0], [116.049202, 588.0], [117.045998, 176.0], [119.7649, 176.0], [129.661896, 176.0], [130.070496, 411.0], [131.036697, 176.0], [142.063904, 411.0], [151.891495, 176.0], [152.440002, 176.0], [152.883102, 176.0], [157.067398, 176.0], [157.921295, 176.0], [159.092499, 176.0], [164.850601, 176.0], [181.439499, 176.0], [181.835297, 176.0], [194.206802, 176.0], [202.9534, 176.0], [203.082199, 999.0], [204.071198, 411.0], [205.809204, 176.0], [207.438599, 176.0], [211.923492, 176.0], [225.072601, 588.0], [226.081802, 176.0], [227.125305, 176.0], [234.152802, 176.0], [271.066406, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 542.4149 Da; putative annotation: N/A; putative formula: C37H55N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.514000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:785_SFG-GM_n:scan:4401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338171", "EXTRACTSCAN": "16632", "SCANS": "16632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-3492000000-e461aba7e8662e97e8c0"}, "peaks": [[78.958, 53.0], [83.0131, 48.0], [87.007896, 561.0], [89.023399, 123.0], [89.621101, 40.0], [96.835999, 41.0], [100.039299, 75.0], [101.023499, 151.0], [109.176201, 42.0], [113.0233, 61.0], [119.033897, 97.0], [126.055702, 49.0], [142.049896, 116.0], [143.3013, 45.0], [148.491394, 39.0], [152.994507, 61.0], [168.042496, 115.0], [170.045105, 118.0], [171.119904, 56.0], [173.678696, 51.0], [204.555603, 53.0], [224.067993, 65.0], [229.197403, 46.0], [229.517502, 41.0], [246.983902, 42.0], [255.232605, 999.0], [262.092194, 68.0], [283.240997, 262.0], [290.087494, 603.0], [291.088806, 53.0], [305.0289, 98.0], [327.232697, 450.0], [480.307709, 64.0], [554.525696, 53.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-hydroxy-5,7-dimethyl-3-benzylhydroquinolin-2-one CollisionEnergy:205060\"\" (delta mass: 81.9299 Da; putative annotation: N/A; putative formula: C3H-2O-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS263:3samples_sampl1_NEG:scan:338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338172", "EXTRACTSCAN": "16633", "SCANS": "16633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-694e99a8b36e1b275d67"}, "peaks": [[94.715599, 10.0], [96.081299, 12.0], [96.082001, 19.0], [96.082802, 20.0], [96.083504, 14.0], [107.967903, 10.0], [109.912102, 11.0], [109.913002, 25.0], [109.913803, 32.0], [109.914703, 26.0], [109.915604, 12.0], [158.077896, 63.0], [158.079407, 192.0], [158.080902, 330.0], [158.082397, 382.0], [158.083893, 309.0], [158.085403, 166.0], [158.086899, 48.0], [159.084793, 11.0], [159.086304, 12.0], [197.833298, 36.0], [197.835403, 64.0], [197.837494, 75.0], [197.8396, 60.0], [197.841705, 31.0], [234.132095, 10.0], [234.134796, 11.0], [278.106598, 16.0], [278.113586, 186.0], [278.117096, 528.0], [278.120605, 878.0], [278.124115, 999.0], [278.127594, 799.0], [278.131104, 429.0], [278.134613, 126.0], [279.115509, 11.0], [279.11911, 40.0], [279.122589, 78.0], [279.126099, 101.0], [279.129608, 93.0], [279.133209, 60.0], [279.136688, 25.0], [280.122894, 15.0], [280.126404, 21.0], [280.130005, 20.0], [280.133514, 13.0], [355.921509, 10.0], [355.926605, 11.0], [355.967194, 12.0], [355.97229, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dihydroxybenzene-1,2-dicarboxylic acid (delta mass: 72.0363 Da; putative annotation: N/A; putative formula: C7H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_507:scan:8806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338173", "EXTRACTSCAN": "16634", "SCANS": "16634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6900000000-3310a1f17d7f4a7d56df"}, "peaks": [[51.059101, 31.0], [62.015598, 134.0], [62.963402, 51.0], [63.023399, 173.0], [65.0028, 999.0], [73.008102, 67.0], [75.023804, 64.0], [77.039398, 72.0], [79.018501, 49.0], [88.543098, 37.0], [89.002899, 80.0], [89.039597, 211.0], [91.018799, 52.0], [95.8507, 41.0], [101.039101, 47.0], [105.0345, 270.0], [113.039597, 133.0], [115.055099, 264.0], [117.034798, 85.0], [125.039497, 56.0], [127.055298, 70.0], [131.0504, 127.0], [137.039505, 60.0], [139.054901, 95.0], [141.035004, 80.0], [143.050293, 68.0], [145.029205, 47.0], [154.042007, 44.0], [155.050705, 96.0], [159.045395, 61.0], [167.050293, 177.0], [169.029999, 121.0], [171.0448, 46.0], [182.037704, 96.0], [183.045105, 276.0], [195.045303, 523.0], [239.201508, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 386.1362 Da; putative annotation: N/A; putative formula: C16H27N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_C9:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338174", "EXTRACTSCAN": "16635", "SCANS": "16635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9503200000-95d6216c3bba218dde40"}, "peaks": [[50.0299, 115.0], [55.341801, 146.0], [55.9067, 140.0], [59.013199, 965.0], [60.287102, 119.0], [71.013298, 512.0], [71.813499, 155.0], [72.992699, 167.0], [75.0084, 230.0], [87.0084, 218.0], [87.2491, 149.0], [89.024002, 956.0], [107.801003, 169.0], [113.024101, 235.0], [116.720901, 160.0], [131.744003, 166.0], [151.064896, 152.0], [153.055893, 271.0], [161.061905, 166.0], [178.026901, 149.0], [193.051102, 546.0], [197.046204, 182.0], [198.076004, 153.0], [299.881104, 163.0], [327.146088, 286.0], [339.090088, 258.0], [354.798309, 172.0], [355.081787, 271.0], [355.121796, 201.0], [385.131012, 340.0], [459.188995, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 1070.4773 Da; putative annotation: N/A; putative formula: C52H78O23)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1233.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:1199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338175", "EXTRACTSCAN": "16636", "SCANS": "16636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-7910000000-7777c3a8796c1c77219b"}, "peaks": [[59.012402, 999.0], [67.151604, 212.0], [71.012299, 640.0], [73.028099, 359.0], [79.378998, 225.0], [85.027901, 389.0], [86.880203, 244.0], [89.023003, 630.0], [101.023102, 721.0], [103.038696, 625.0], [104.485298, 233.0], [111.947899, 238.0], [112.434601, 225.0], [113.0233, 865.0], [119.034203, 224.0], [143.033905, 274.0], [163.060196, 561.0], [167.285904, 280.0], [205.071198, 301.0], [210.302902, 257.0], [222.175507, 243.0], [373.233185, 304.0], [680.103577, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 386.121 Da; putative annotation: N/A; putative formula: C17H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097049_n:scan:952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338176", "EXTRACTSCAN": "16637", "SCANS": "16637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1911000000-523464b15ce96264eb14"}, "peaks": [[57.0331, 85.0], [59.012402, 90.0], [71.012497, 159.0], [89.022903, 90.0], [99.007401, 43.0], [99.043701, 81.0], [101.023201, 90.0], [113.023201, 79.0], [121.026802, 64.0], [125.023499, 65.0], [137.023193, 120.0], [138.031296, 85.0], [139.002899, 36.0], [139.038193, 48.0], [149.023605, 62.0], [152.047501, 36.0], [153.018799, 51.0], [153.054703, 204.0], [164.046997, 228.0], [166.997498, 42.0], [167.033997, 83.0], [167.070297, 35.0], [173.291794, 36.0], [174.9534, 34.0], [175.097305, 119.0], [179.070496, 332.0], [181.013596, 113.0], [181.049896, 56.0], [182.020798, 277.0], [182.057495, 179.0], [183.028503, 212.0], [193.050095, 73.0], [195.063904, 97.0], [196.0383, 80.0], [197.044998, 999.0], [197.081299, 296.0], [209.081207, 214.0], [211.060806, 211.0], [223.061005, 115.0], [225.037903, 104.0], [237.040497, 35.0], [241.072601, 120.0], [243.086502, 43.0], [251.055695, 50.0], [326.065399, 127.0], [341.088409, 474.0], [487.68869, 39.0], [515.179688, 41.0], [521.165771, 224.0], [539.177673, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 308.1319 Da; putative annotation: N/A; putative formula: C7H12N14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:11293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338177", "EXTRACTSCAN": "16638", "SCANS": "16638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kga-6920000000-cd76c5db26fc4ac12904"}, "peaks": [[54.3102, 74.0], [59.013199, 961.0], [60.6166, 79.0], [67.410698, 83.0], [68.4272, 81.0], [71.013298, 337.0], [73.028999, 273.0], [75.886803, 81.0], [78.936798, 93.0], [83.049797, 328.0], [85.029099, 141.0], [87.578697, 115.0], [89.024101, 200.0], [91.913399, 102.0], [93.034302, 109.0], [97.329399, 89.0], [99.135696, 92.0], [100.925102, 94.0], [101.0242, 387.0], [101.0606, 468.0], [106.642303, 92.0], [109.214897, 81.0], [111.044998, 141.0], [112.985703, 236.0], [113.024399, 404.0], [113.098602, 96.0], [115.076401, 423.0], [115.696899, 95.0], [117.176903, 100.0], [134.145096, 90.0], [143.072006, 114.0], [147.030197, 97.0], [155.035004, 104.0], [161.045593, 142.0], [173.045395, 531.0], [178.821503, 89.0], [189.091904, 999.0], [205.124207, 126.0], [223.133698, 265.0], [249.367401, 116.0], [281.097198, 126.0], [288.082611, 95.0], [295.133606, 674.0], [367.174713, 133.0], [382.150299, 102.0], [406.395691, 100.0], [427.197113, 117.0], [428.203613, 102.0], [525.951294, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Pre:scan:9405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338178", "EXTRACTSCAN": "16639", "SCANS": "16639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0109300000-5a6c9aa698a47ffc5c56"}, "peaks": [[91.912903, 11.0], [112.985703, 38.0], [125.0242, 23.0], [151.003693, 96.0], [152.006805, 13.0], [169.014206, 67.0], [178.998505, 84.0], [255.0298, 51.0], [271.024811, 67.0], [300.027313, 998.0], [300.999786, 41.0], [301.034912, 999.0], [302.038696, 148.0], [392.033112, 10.0], [447.092804, 684.0], [448.0961, 164.0], [449.097809, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 430.3437 Da; putative annotation: N/A; putative formula: C22H47N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B9:scan:1936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338179", "EXTRACTSCAN": "16640", "SCANS": "16640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054t-9380511000-62c9473722542c1ce43b"}, "peaks": [[59.013, 412.0], [71.013199, 250.0], [89.024101, 600.0], [113.024498, 227.0], [119.035301, 169.0], [195.119705, 144.0], [231.940201, 148.0], [295.227203, 999.0], [411.329712, 230.0], [429.337585, 537.0], [523.308105, 173.0], [607.349976, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 518.1801 Da; putative annotation: N/A; putative formula: C27H26N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_RA10_01_8472:scan:64", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338180", "EXTRACTSCAN": "16641", "SCANS": "16641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-7bf9278a1d515f4b4338"}, "peaks": [[109.178001, 13.0], [134.034607, 83.0], [149.058502, 281.0], [151.049805, 12.0], [193.049805, 999.0], [195.075394, 17.0], [215.027603, 12.0], [236.023697, 14.0], [355.104309, 68.0], [549.170471, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-HYDROXYHEXANEDIOIC ACID (delta mass: 114.068 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201905_SW_2675_neg:scan:4315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338181", "EXTRACTSCAN": "16642", "SCANS": "16642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-9aa1b06b06fe63fa5fca"}, "peaks": [[56.483101, 11.0], [59.013302, 31.0], [63.3256, 11.0], [65.329102, 11.0], [71.049896, 17.0], [80.597504, 11.0], [95.7164, 11.0], [97.029297, 12.0], [98.178497, 10.0], [99.045097, 129.0], [101.024498, 59.0], [115.040001, 24.0], [117.055603, 54.0], [127.0513, 56.0], [131.071304, 72.0], [143.034897, 258.0], [161.045502, 999.0], [162.055603, 13.0], [209.579605, 22.0], [231.066101, 13.0], [257.102692, 15.0], [273.15979, 12.0], [275.09079, 14.0], [275.129089, 24.0], [275.165588, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole (delta mass: 508.1775 Da; putative annotation: N/A; putative formula: C26H36O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:EXTRACTION_BLANK-_3:scan:1157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338182", "EXTRACTSCAN": "16643", "SCANS": "16643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-d92d9287fdb41492f4b2"}, "peaks": [[93.035103, 17.0], [133.066696, 78.0], [211.078201, 63.0], [212.083298, 160.0], [227.1091, 999.0], [228.110901, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 203.1044 Da; putative annotation: N/A; putative formula: C7H9N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338183", "EXTRACTSCAN": "16644", "SCANS": "16644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0091300000-678ba73d1e12582f79e2"}, "peaks": [[54.336601, 12.0], [64.041397, 13.0], [73.029503, 26.0], [76.596199, 11.0], [78.9189, 20.0], [83.746803, 14.0], [91.036697, 13.0], [98.959702, 12.0], [110.608398, 13.0], [126.905296, 17.0], [133.058701, 13.0], [137.893097, 13.0], [152.406204, 15.0], [152.474594, 15.0], [152.508499, 16.0], [202.069199, 10.0], [202.078796, 999.0], [203.082199, 161.0], [221.804794, 11.0], [260.995392, 28.0], [271.412415, 13.0], [273.593414, 13.0], [277.111389, 15.0], [285.187103, 29.0], [317.213196, 18.0], [329.175995, 23.0], [361.202606, 63.0], [361.239014, 21.0], [373.165894, 26.0], [405.156006, 51.0], [405.192413, 255.0], [405.227997, 165.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 154.0241 Da; putative annotation: N/A; putative formula: C11H6O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Lo.pe._1-D,5_01_16816:scan:730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338184", "EXTRACTSCAN": "16645", "SCANS": "16645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1920000000-d24b92e490ad4c16136c"}, "peaks": [[48.995098, 58.0], [51.072498, 47.0], [62.312901, 61.0], [71.336502, 48.0], [71.597702, 61.0], [78.403603, 53.0], [79.389801, 61.0], [83.9916, 33.0], [84.782799, 38.0], [89.805496, 48.0], [103.907303, 55.0], [118.277802, 34.0], [121.848099, 35.0], [123.044899, 75.0], [127.044998, 237.0], [130.415894, 35.0], [135.950394, 82.0], [136.016403, 910.0], [137.029297, 106.0], [151.036194, 999.0], [152.000793, 55.0], [152.136505, 31.0], [153.028107, 43.0], [153.538498, 41.0], [155.040207, 45.0], [176.055801, 47.0], [177.073303, 48.0], [183.832596, 47.0], [189.093307, 81.0], [190.058304, 33.0], [191.111801, 38.0], [193.092407, 45.0], [202.053894, 50.0], [204.037292, 81.0], [205.142807, 58.0], [217.054901, 65.0], [218.134995, 58.0], [219.065704, 48.0], [227.796097, 33.0], [231.6306, 31.0], [232.061707, 34.0], [234.087296, 50.0], [235.118896, 58.0], [237.158401, 48.0], [256.109711, 30.0], [261.077698, 53.0], [266.779602, 54.0], [302.38739, 50.0], [309.373199, 37.0], [323.045288, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 90.0332 Da; putative annotation: N/A; putative formula: C4H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B1:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338185", "EXTRACTSCAN": "16646", "SCANS": "16646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-7390000000-299fc91423f0ae32d041"}, "peaks": [[52.553398, 46.0], [54.4417, 47.0], [57.034801, 96.0], [58.030102, 71.0], [59.014099, 326.0], [64.9963, 49.0], [71.014503, 232.0], [72.9935, 68.0], [73.029701, 108.0], [74.504799, 42.0], [75.009201, 131.0], [78.919098, 75.0], [85.0298, 206.0], [87.009102, 999.0], [89.024803, 206.0], [95.014503, 64.0], [96.045799, 65.0], [98.025398, 61.0], [101.025101, 106.0], [105.019897, 93.0], [110.025101, 70.0], [110.062202, 66.0], [113.024902, 238.0], [124.051498, 50.0], [126.905998, 63.0], [129.019608, 238.0], [135.031998, 178.0], [135.044601, 55.0], [136.078003, 56.0], [164.072693, 49.0], [179.086502, 66.0], [179.120407, 57.0], [188.458099, 55.0], [205.099304, 161.0], [207.080093, 60.0], [210.962601, 397.0], [222.963501, 67.0], [223.072006, 110.0], [223.110107, 259.0], [223.149002, 91.0], [237.062897, 66.0], [249.036499, 75.0], [249.089203, 134.0], [266.851807, 74.0], [266.952209, 117.0], [267.017914, 56.0], [267.072693, 754.0], [267.101196, 538.0], [267.135712, 388.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 290.0609 Da; putative annotation: N/A; putative formula: C17H11N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:1398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338186", "EXTRACTSCAN": "16647", "SCANS": "16647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9115100000-768ce81141d21bf6a0bf"}, "peaks": [[59.010101, 11.0], [59.014099, 999.0], [71.014099, 121.0], [73.0298, 95.0], [85.0299, 100.0], [89.024696, 143.0], [101.024803, 132.0], [103.040398, 90.0], [119.035797, 35.0], [127.040802, 23.0], [163.061707, 15.0], [274.778412, 10.0], [281.046692, 14.0], [282.055206, 38.0], [283.062408, 59.0], [296.070587, 21.0], [297.078094, 22.0], [307.062897, 252.0], [309.078094, 22.0], [311.057587, 19.0], [323.058197, 13.0], [325.073395, 246.0], [337.073212, 184.0], [349.072815, 57.0], [351.088287, 12.0], [363.087585, 11.0], [367.084106, 43.0], [391.085999, 35.0], [409.097412, 47.0], [427.105011, 53.0], [469.115112, 60.0], [471.134094, 43.0], [487.13031, 12.0], [573.164612, 16.0], [633.184387, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 35.9759 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH2_3:scan:641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338187", "EXTRACTSCAN": "16648", "SCANS": "16648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3229330000-461588c0a246f186492a"}, "peaks": [[70.828697, 102.0], [75.635498, 27.0], [78.957298, 188.0], [96.9683, 90.0], [134.046097, 163.0], [158.924805, 100.0], [191.921204, 31.0], [211.002197, 88.0], [272.958008, 226.0], [328.042908, 999.0], [329.049408, 53.0], [346.054108, 98.0], [392.355286, 39.0], [393.049103, 32.0], [408.015015, 222.0], [426.0242, 166.0], [467.787689, 32.0], [536.61853, 35.0], [540.052979, 458.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 36.4494 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S034:scan:5122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338188", "EXTRACTSCAN": "16649", "SCANS": "16649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0790000000-5461ecc4dc0d307d3814"}, "peaks": [[123.041702, 999.0], [124.040398, 125.0], [131.079697, 129.0], [151.041107, 415.0], [201.135605, 798.0], [203.005997, 716.0], [204.981201, 484.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-3-(4-(phosphonomethyl)phenyl)propanoic acid (delta mass: 27.0202 Da; putative annotation: N/A; putative formula: HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.mo._1-F,2_01_16839:scan:1148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338189", "EXTRACTSCAN": "16650", "SCANS": "16650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-a599d149edaf1bc12c55"}, "peaks": [[195.048203, 37.0], [196.049194, 139.0], [197.049896, 15.0], [211.0392, 60.0], [212.044907, 237.0], [213.045898, 29.0], [238.022797, 11.0], [239.036896, 150.0], [240.039795, 999.0], [241.042297, 172.0], [266.019104, 24.0], [267.032593, 36.0], [284.023499, 16.0], [285.040192, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:1807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338190", "EXTRACTSCAN": "16651", "SCANS": "16651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9650000000-a1bdecb44b686b3a2e76"}, "peaks": [[59.012798, 999.0], [63.073101, 127.0], [69.407799, 121.0], [71.012802, 140.0], [73.285896, 116.0], [89.023399, 662.0], [91.784798, 122.0], [101.023499, 154.0], [103.038803, 190.0], [106.954102, 145.0], [128.034195, 542.0], [136.827805, 127.0], [142.874893, 117.0], [143.411194, 118.0], [164.070999, 241.0], [165.507004, 140.0], [218.442596, 130.0], [274.951813, 120.0], [292.103485, 348.0], [292.130615, 810.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 534.2295 Da; putative annotation: N/A; putative formula: C21H38N6O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098472_n:scan:1386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338191", "EXTRACTSCAN": "16652", "SCANS": "16652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5911000000-d0b5bf9786fc7bc0c630"}, "peaks": [[50.165699, 60.0], [59.012299, 208.0], [67.472702, 64.0], [70.7855, 54.0], [71.012199, 247.0], [73.027802, 211.0], [73.079597, 71.0], [78.957199, 63.0], [83.012001, 59.0], [83.048698, 77.0], [85.028099, 57.0], [89.022903, 343.0], [96.968102, 282.0], [97.028099, 91.0], [99.007698, 96.0], [101.023102, 449.0], [113.023003, 141.0], [115.039001, 90.0], [119.033501, 149.0], [125.096001, 135.0], [127.111504, 98.0], [143.033707, 84.0], [155.268707, 76.0], [161.044693, 616.0], [164.754303, 59.0], [169.086197, 230.0], [171.101593, 999.0], [173.903793, 66.0], [179.055206, 274.0], [186.266098, 69.0], [221.066193, 332.0], [239.055405, 79.0], [256.601593, 72.0], [318.982208, 92.0], [333.802887, 77.0], [383.121094, 232.0], [504.710205, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 76.0157 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:1723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338192", "EXTRACTSCAN": "16653", "SCANS": "16653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-5940000000-269ff55c6140707563f6"}, "peaks": [[55.017399, 88.0], [59.012402, 229.0], [68.996803, 200.0], [69.033203, 142.0], [69.288902, 129.0], [69.292999, 289.0], [71.012299, 54.0], [79.955803, 74.0], [93.033302, 112.0], [95.049004, 481.0], [96.780602, 122.0], [99.007301, 148.0], [101.022903, 111.0], [107.048897, 57.0], [109.027901, 163.0], [109.0644, 207.0], [111.007599, 160.0], [111.719597, 57.0], [123.007103, 84.0], [123.079903, 70.0], [125.023003, 349.0], [125.095398, 100.0], [137.059402, 999.0], [139.038101, 69.0], [151.075104, 188.0], [151.789398, 60.0], [153.017197, 81.0], [153.053894, 87.0], [169.085693, 90.0], [179.033905, 74.0], [181.049194, 202.0], [195.065598, 180.0], [197.007004, 134.0], [197.044296, 120.0], [213.075302, 74.0], [225.039703, 270.0], [239.054092, 108.0], [249.494904, 72.0], [257.031403, 533.0], [257.062408, 568.0], [257.105103, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 158.0551 Da; putative annotation: N/A; putative formula: C3H6N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:5652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338193", "EXTRACTSCAN": "16654", "SCANS": "16654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0719300000-4c43aaf01efca70abf04"}, "peaks": [[71.0411, 37.0], [89.0242, 21.0], [101.023499, 33.0], [113.023201, 12.0], [119.036003, 113.0], [125.024902, 12.0], [126.0215, 24.0], [126.033302, 12.0], [128.047195, 25.0], [130.064301, 124.0], [131.067993, 162.0], [143.036407, 130.0], [144.043198, 92.0], [161.044998, 346.0], [162.048706, 97.0], [174.057693, 237.0], [175.056793, 108.0], [179.055695, 277.0], [180.0569, 29.0], [188.032806, 120.0], [199.061203, 77.0], [203.057007, 47.0], [206.039902, 110.0], [207.050995, 47.0], [277.08551, 36.0], [277.107788, 54.0], [323.096313, 137.0], [324.107086, 276.0], [337.183289, 80.0], [341.108398, 999.0], [342.113098, 816.0], [342.145111, 40.0], [343.117706, 61.0], [499.170013, 816.0], [499.209412, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 162.0292 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC1_neg:scan:2467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338194", "EXTRACTSCAN": "16655", "SCANS": "16655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-1904000000-28881172ac38ab652090"}, "peaks": [[85.030098, 48.0], [91.019096, 67.0], [93.035004, 252.0], [99.007599, 34.0], [101.024498, 99.0], [105.033096, 38.0], [106.042297, 74.0], [107.050903, 379.0], [108.0214, 98.0], [109.030197, 315.0], [113.0242, 99.0], [123.045601, 44.0], [151.040802, 461.0], [152.011597, 50.0], [153.019608, 220.0], [154.052399, 39.0], [159.0298, 37.0], [161.045898, 34.0], [313.093201, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 131.9698 Da; putative annotation: N/A; putative formula: C3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338195", "EXTRACTSCAN": "16656", "SCANS": "16656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0921000000-ef94ef98ef87c4d0d59a"}, "peaks": [[107.049896, 10.0], [119.050102, 98.0], [121.029503, 33.0], [121.065598, 13.0], [123.044899, 13.0], [135.045395, 16.0], [145.029694, 17.0], [145.065598, 16.0], [147.045105, 999.0], [147.081497, 45.0], [149.024094, 10.0], [149.060501, 17.0], [161.024094, 10.0], [161.060593, 18.0], [163.0401, 75.0], [163.076599, 29.0], [173.024399, 69.0], [173.060501, 40.0], [175.0401, 18.0], [177.019394, 10.0], [189.019302, 25.0], [189.056, 14.0], [190.999207, 10.0], [191.035095, 844.0], [191.070908, 77.0], [191.107895, 12.0], [192.005707, 13.0], [193.014297, 11.0], [205.050797, 11.0], [207.030106, 15.0], [207.065903, 16.0], [217.014694, 62.0], [217.0504, 38.0], [217.085999, 14.0], [235.025101, 377.0], [235.060104, 56.0], [235.097198, 16.0], [235.996597, 30.0], [261.004303, 26.0], [261.039093, 17.0], [279.014496, 63.0], [279.051086, 65.0], [279.087585, 23.0], [304.993988, 11.0], [305.03009, 11.0], [323.004395, 64.0], [323.041199, 123.0], [323.077911, 51.0], [323.115204, 28.0], [323.150208, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-Octoxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_D12:scan:1096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338196", "EXTRACTSCAN": "16657", "SCANS": "16657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkc-9840400000-aa17e5163e2b50d72230"}, "peaks": [[59.013, 232.0], [71.013199, 417.0], [73.028999, 318.0], [77.380898, 66.0], [77.879097, 62.0], [78.7248, 57.0], [82.943001, 68.0], [85.029099, 201.0], [87.951302, 59.0], [88.594704, 61.0], [89.024101, 172.0], [99.008499, 159.0], [101.0243, 896.0], [113.024696, 340.0], [130.814194, 73.0], [161.045395, 409.0], [172.959702, 71.0], [238.010895, 78.0], [291.180908, 867.0], [319.610199, 81.0], [423.223206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 162.0529 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:5722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338197", "EXTRACTSCAN": "16658", "SCANS": "16658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-9761000000-1bae61a7ef34cb7a3c29"}, "peaks": [[57.0284, 171.0], [59.014198, 799.0], [59.432701, 171.0], [62.984901, 171.0], [71.014297, 599.0], [72.332603, 171.0], [73.021599, 171.0], [81.026299, 171.0], [83.009201, 200.0], [85.029099, 200.0], [89.015701, 999.0], [97.009399, 200.0], [99.007401, 200.0], [101.0214, 400.0], [113.020103, 171.0], [116.070396, 200.0], [118.036499, 171.0], [119.030998, 400.0], [122.999603, 200.0], [131.037003, 200.0], [150.010193, 171.0], [161.045105, 200.0], [167.031693, 171.0], [173.005493, 171.0], [177.025101, 171.0], [179.063507, 200.0], [180.992599, 171.0], [183.006104, 171.0], [189.125107, 171.0], [192.983002, 200.0], [198.959793, 200.0], [249.061295, 171.0], [251.170593, 171.0], [253.228394, 171.0], [258.913605, 171.0], [259.108093, 200.0], [261.03009, 171.0], [261.139099, 171.0], [265.146912, 171.0], [266.785706, 171.0], [267.226593, 171.0], [269.060791, 171.0], [280.899109, 171.0], [281.111115, 200.0], [281.257294, 400.0], [284.659088, 171.0], [313.047913, 171.0], [327.656708, 171.0], [341.060303, 200.0], [341.190094, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR101004 1-O-b-D-glucopyranosyl sinapate|1-O-Sinapoyl-beta-D-glucose|1-O-Sinapoyl beta-D-glucoside (delta mass: 206.0584 Da; putative annotation: 3,5-Dimethoxy-4-hydroxycinnamic acid; putative formula: C11H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_26_st2a_Amb_1h_5ul_ddms2:scan:4056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338198", "EXTRACTSCAN": "16659", "SCANS": "16659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-1940000000-911f7d2899b4d1a499de"}, "peaks": [[55.595402, 30.0], [58.176701, 29.0], [59.0126, 32.0], [65.708702, 32.0], [70.629501, 28.0], [71.012703, 76.0], [73.028397, 86.0], [83.012703, 40.0], [86.571297, 28.0], [91.017799, 140.0], [93.033401, 33.0], [96.5037, 33.0], [99.393997, 29.0], [101.0233, 75.0], [107.031998, 27.0], [107.201401, 28.0], [110.404198, 26.0], [119.012703, 284.0], [121.028297, 260.0], [129.198105, 29.0], [135.044098, 29.0], [146.243393, 29.0], [147.007706, 114.0], [149.0233, 514.0], [162.769501, 30.0], [163.039001, 60.0], [164.046799, 431.0], [165.018402, 40.0], [165.970993, 45.0], [175.002701, 381.0], [177.054901, 34.0], [179.070404, 109.0], [187.9552, 27.0], [190.026306, 999.0], [193.013199, 60.0], [205.049698, 904.0], [207.737, 26.0], [208.037399, 78.0], [211.632507, 32.0], [216.215302, 129.0], [216.223297, 37.0], [223.060501, 544.0], [247.059906, 54.0], [251.091507, 46.0], [295.082001, 53.0], [302.477112, 32.0], [318.074005, 28.0], [328.405212, 30.0], [408.694397, 30.0], [532.262329, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 594.3266 Da; putative annotation: N/A; putative formula: C29H46N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338199", "EXTRACTSCAN": "16660", "SCANS": "16660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-3910000000-5d79dc465dd9e5ab9d8f"}, "peaks": [[59.012402, 73.0], [59.354, 72.0], [60.380901, 72.0], [70.465202, 69.0], [71.012497, 287.0], [76.750298, 66.0], [89.0233, 390.0], [98.2453, 69.0], [101.023102, 513.0], [113.022903, 105.0], [131.033997, 829.0], [143.8871, 77.0], [149.044693, 458.0], [165.408005, 62.0], [170.965698, 68.0], [174.382797, 79.0], [191.055405, 999.0], [274.798615, 63.0], [281.087799, 515.0], [351.730011, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 622.3362 Da; putative annotation: N/A; putative formula: C26H50N6O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338200", "EXTRACTSCAN": "16661", "SCANS": "16661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9500014000-de0b3dcc3cf9d06c5f83"}, "peaks": [[59.012501, 999.0], [66.852501, 21.0], [71.012604, 207.0], [72.991699, 42.0], [73.028099, 87.0], [78.160004, 25.0], [83.012199, 33.0], [85.028198, 387.0], [87.007301, 38.0], [89.023003, 69.0], [97.028397, 28.0], [99.007202, 35.0], [101.023201, 220.0], [103.038803, 75.0], [109.485603, 20.0], [113.023201, 83.0], [115.038902, 27.0], [124.015404, 188.0], [125.023102, 88.0], [125.931396, 25.0], [127.038803, 25.0], [129.742706, 22.0], [133.894501, 21.0], [143.033905, 111.0], [145.049805, 32.0], [159.028702, 30.0], [161.044693, 254.0], [163.060196, 56.0], [219.085999, 30.0], [345.242615, 137.0], [387.255707, 23.0], [453.264587, 96.0], [454.455688, 24.0], [489.286591, 60.0], [500.833893, 23.0], [507.298492, 216.0], [549.309082, 38.0], [582.945984, 25.0], [635.339722, 130.0], [653.351929, 186.0], [665.862976, 23.0], [695.365295, 669.0], [755.381287, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381021-01!8-(2,4-dihydroxy-6-pentylphenoxy)-6-hydroxy-3-pentylisochromen-1-one (delta mass: 852.4324 Da; putative annotation: N/A; putative formula: C57H60N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1277.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_GG6_01_3140:scan:466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338201", "EXTRACTSCAN": "16662", "SCANS": "16662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0020900000-628dbf4247d43ba32f84"}, "peaks": [[161.022202, 10.0], [218.093094, 34.0], [219.101501, 15.0], [246.089096, 31.0], [247.096893, 155.0], [259.133606, 12.0], [283.131989, 13.0], [327.124207, 20.0], [381.207306, 29.0], [425.197388, 999.0], [426.201691, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 160.0737 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_4:scan:324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338202", "EXTRACTSCAN": "16663", "SCANS": "16663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9230400000-89687a7dbf7254873eb7"}, "peaks": [[53.4021, 49.0], [56.172699, 49.0], [71.013, 83.0], [78.001801, 55.0], [78.918098, 84.0], [78.958199, 743.0], [79.956497, 59.0], [80.964302, 432.0], [85.028503, 81.0], [94.989403, 99.0], [96.959396, 247.0], [96.968697, 180.0], [110.974899, 51.0], [110.9842, 115.0], [124.999298, 62.0], [152.985504, 117.0], [164.985794, 149.0], [192.044601, 51.0], [219.631104, 370.0], [225.007797, 367.0], [231.969604, 53.0], [256.295013, 53.0], [303.158386, 74.0], [304.902802, 52.0], [332.806213, 56.0], [403.09201, 999.0], [403.148407, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 206.103 Da; putative annotation: N/A; putative formula: C7H10N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL2:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338203", "EXTRACTSCAN": "16664", "SCANS": "16664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-1692200000-28a1bb1261011d29132c"}, "peaks": [[55.020401, 13.0], [57.033699, 13.0], [68.995003, 14.0], [85.028702, 16.0], [87.009598, 57.0], [99.044296, 91.0], [112.984802, 55.0], [116.070396, 164.0], [122.050301, 43.0], [122.057297, 29.0], [125.0224, 34.0], [130.087601, 30.0], [140.067505, 77.0], [141.018097, 10.0], [141.056, 83.0], [143.033905, 21.0], [151.106506, 85.0], [152.106598, 27.0], [165.103897, 112.0], [167.034103, 45.0], [167.117401, 11.0], [169.132095, 153.0], [179.119995, 29.0], [184.061905, 12.0], [185.045502, 189.0], [185.064606, 35.0], [185.080795, 24.0], [213.123901, 999.0], [269.032898, 64.0], [271.049591, 72.0], [283.144287, 102.0], [287.083405, 471.0], [302.149994, 393.0], [359.068604, 16.0], [419.164703, 71.0], [419.231812, 458.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 216.1009 Da; putative annotation: N/A; putative formula: C11H12N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_O:scan:610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338204", "EXTRACTSCAN": "16665", "SCANS": "16665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0902000000-2c89e9fe423d8d33dd3a"}, "peaks": [[79.956596, 17.0], [106.980698, 14.0], [123.056198, 17.0], [124.007202, 54.0], [128.035294, 51.0], [134.061096, 229.0], [143.046005, 78.0], [170.045898, 17.0], [175.018204, 12.0], [178.050903, 999.0], [179.055405, 27.0], [210.088806, 22.0], [215.0923, 65.0], [296.088501, 31.0], [314.099915, 21.0], [393.141388, 25.0], [394.072815, 11.0], [394.154114, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 820.4595 Da; putative annotation: N/A; putative formula: C41H60N10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1001.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338205", "EXTRACTSCAN": "16666", "SCANS": "16666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-3910200000-b7adc01b9bd11cf0d198"}, "peaks": [[71.012497, 429.0], [72.9916, 175.0], [73.027901, 183.0], [75.007202, 61.0], [75.6007, 60.0], [75.821503, 58.0], [83.012199, 130.0], [85.027901, 231.0], [87.007202, 219.0], [87.043999, 80.0], [89.023003, 638.0], [95.012604, 117.0], [99.007301, 312.0], [101.016998, 73.0], [101.023003, 866.0], [103.038803, 468.0], [111.007401, 484.0], [113.022697, 170.0], [115.038597, 115.0], [119.033501, 400.0], [125.023903, 55.0], [127.533501, 46.0], [131.033997, 302.0], [133.027802, 60.0], [135.0439, 495.0], [139.002197, 388.0], [143.033707, 411.0], [145.049698, 144.0], [161.0233, 429.0], [163.059998, 999.0], [171.029694, 88.0], [179.034195, 301.0], [197.044998, 106.0], [205.070908, 747.0], [247.081802, 189.0], [396.629913, 58.0], [409.346313, 66.0], [425.343903, 68.0], [437.3414, 259.0], [453.338989, 66.0], [455.351196, 74.0], [457.368713, 794.0], [458.372406, 136.0], [501.35849, 558.0], [589.031189, 62.0], [946.143127, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3-Benzenetriol (delta mass: 152.0111 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_505:scan:5110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338206", "EXTRACTSCAN": "16667", "SCANS": "16667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9400000000-02dd08ac91c0f76cbe99"}, "peaks": [[50.961102, 30.0], [51.0233, 92.0], [53.002602, 121.0], [60.051201, 26.0], [65.0028, 87.0], [67.018402, 723.0], [68.997803, 94.0], [69.034103, 999.0], [79.0187, 261.0], [83.811401, 30.0], [87.925201, 59.0], [95.013802, 296.0], [97.029404, 401.0], [103.920403, 40.0], [106.006104, 58.0], [107.013603, 30.0], [108.0215, 75.0], [123.008797, 267.0], [124.016602, 542.0], [125.024399, 390.0], [196.087296, 30.0], [237.553696, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 517.4882 Da; putative annotation: N/A; putative formula: C34H63NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "776.511000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:26941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338207", "EXTRACTSCAN": "16668", "SCANS": "16668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5060000900-14d1a45550afdb6e1d8c"}, "peaks": [[78.959297, 498.0], [96.969902, 113.0], [241.012604, 547.0], [259.023193, 208.0], [596.447327, 15.0], [614.457886, 25.0], [776.509888, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 104.0259 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:11258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338208", "EXTRACTSCAN": "16669", "SCANS": "16669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-6971300000-e66616b886b93ac0b860"}, "peaks": [[50.803799, 34.0], [54.9799, 37.0], [58.9109, 35.0], [66.2099, 39.0], [74.463997, 45.0], [75.1437, 39.0], [81.158096, 40.0], [83.049896, 983.0], [84.053001, 53.0], [91.912804, 80.0], [100.547798, 49.0], [105.490402, 41.0], [109.029503, 142.0], [121.029602, 999.0], [122.032997, 87.0], [130.983795, 59.0], [130.995407, 40.0], [153.071106, 130.0], [158.978897, 121.0], [161.060699, 51.0], [169.065903, 55.0], [177.055893, 58.0], [196.266693, 46.0], [197.060699, 99.0], [200.120697, 53.0], [205.087097, 577.0], [206.0905, 111.0], [223.133804, 85.0], [225.056, 369.0], [226.058899, 62.0], [226.966797, 60.0], [235.076508, 49.0], [251.071701, 50.0], [291.1026, 91.0], [299.99231, 63.0], [309.113586, 122.0], [325.289398, 59.0], [328.592804, 45.0], [365.583801, 57.0], [399.692413, 48.0], [413.139587, 77.0], [431.149506, 724.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Leu (delta mass: 14.0158 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep3:scan:886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338209", "EXTRACTSCAN": "16670", "SCANS": "16670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-78db64f3bbe93032ae01"}, "peaks": [[82.028297, 41.0], [84.043999, 11.0], [89.0233, 10.0], [101.023003, 20.0], [112.0392, 10.0], [112.984299, 18.0], [116.070297, 14.0], [127.050003, 34.0], [128.034103, 14.0], [130.085999, 999.0], [131.089493, 54.0], [140.106796, 22.0], [141.102402, 25.0], [160.709702, 11.0], [160.8414, 59.0], [169.133606, 18.0], [179.839493, 87.0], [197.128601, 268.0], [198.131897, 25.0], [241.119003, 213.0], [242.122803, 24.0], [273.143188, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 392.0938 Da; putative annotation: N/A; putative formula: C20H24O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:13190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338210", "EXTRACTSCAN": "16671", "SCANS": "16671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-9211060000-6e8a9c4da8b8a28947df"}, "peaks": [[43.502602, 130.0], [46.960201, 113.0], [52.508301, 139.0], [54.5453, 107.0], [59.014198, 453.0], [68.072601, 122.0], [69.975998, 116.0], [71.014, 242.0], [83.974899, 121.0], [85.030296, 126.0], [87.009499, 154.0], [89.024803, 351.0], [101.024803, 158.0], [179.056305, 354.0], [243.047195, 285.0], [341.107605, 308.0], [503.160797, 999.0], [525.14093, 371.0], [529.299194, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 40.981 Da; putative annotation: N/A; putative formula: CNO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:13_0_M_Control_MYM_B1_Neg:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338211", "EXTRACTSCAN": "16672", "SCANS": "16672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-72b5de61dbd39e1c24e9"}, "peaks": [[70.656601, 14.0], [81.044403, 20.0], [82.039703, 48.0], [87.5681, 14.0], [93.033096, 164.0], [94.028397, 36.0], [107.023697, 23.0], [108.019096, 18.0], [108.044197, 81.0], [108.055298, 22.0], [109.028099, 40.0], [109.039299, 57.0], [118.028603, 29.0], [119.023804, 37.0], [119.048798, 29.0], [121.039703, 22.0], [134.023697, 25.0], [134.035202, 19.0], [134.059692, 87.0], [134.069504, 23.0], [135.044601, 26.0], [135.054901, 22.0], [136.039093, 171.0], [136.049606, 33.0], [136.075302, 25.0], [137.023193, 254.0], [137.033401, 20.0], [150.054596, 177.0], [151.0504, 51.0], [160.0392, 46.0], [178.005493, 999.0], [178.048492, 148.0], [178.085999, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 444.1482 Da; putative annotation: N/A; putative formula: C22H20N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338212", "EXTRACTSCAN": "16673", "SCANS": "16673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-7900110000-ebe05da3cce9531e3c73"}, "peaks": [[51.818001, 28.0], [53.975601, 25.0], [58.004601, 53.0], [59.012501, 198.0], [65.079399, 29.0], [69.033203, 56.0], [69.6464, 40.0], [71.008698, 45.0], [71.012497, 555.0], [73.024696, 33.0], [73.028198, 271.0], [83.012299, 89.0], [85.028, 105.0], [87.007401, 57.0], [89.023003, 119.0], [95.012703, 30.0], [97.028198, 201.0], [101.023201, 317.0], [103.038597, 293.0], [113.0233, 219.0], [118.048599, 30.0], [125.023201, 36.0], [143.033905, 239.0], [143.334, 31.0], [161.044693, 999.0], [163.060303, 56.0], [173.838394, 29.0], [204.737701, 27.0], [223.081696, 55.0], [309.381287, 36.0], [351.108795, 31.0], [367.12439, 91.0], [385.135315, 38.0], [439.144989, 177.0], [481.154694, 151.0], [559.185974, 302.0], [605.186279, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 894.2532 Da; putative annotation: N/A; putative formula: C65H38N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1073.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B6:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338213", "EXTRACTSCAN": "16674", "SCANS": "16674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-8900000000-d17f9c4f8bd6b05fd8f4"}, "peaks": [[58.0298, 143.0], [58.345299, 154.0], [59.014099, 337.0], [71.014198, 602.0], [72.9935, 315.0], [73.0299, 313.0], [74.015503, 156.0], [77.892799, 130.0], [78.959503, 315.0], [81.964104, 156.0], [83.014397, 191.0], [85.029999, 653.0], [87.009201, 584.0], [89.024803, 353.0], [96.960899, 164.0], [96.969803, 176.0], [97.0299, 217.0], [100.041199, 364.0], [101.0252, 599.0], [108.046501, 178.0], [112.041199, 187.0], [113.0252, 999.0], [119.035301, 180.0], [126.057198, 229.0], [127.040497, 258.0], [128.035995, 205.0], [129.019699, 157.0], [131.0354, 231.0], [135.477997, 132.0], [139.039993, 138.0], [142.051804, 278.0], [143.035706, 300.0], [154.0522, 231.0], [161.046799, 466.0], [170.046402, 162.0], [179.0569, 170.0], [388.910706, 127.0], [485.160706, 169.0], [702.417114, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 328.1156 Da; putative annotation: N/A; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:2541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338214", "EXTRACTSCAN": "16675", "SCANS": "16675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9810000000-4c43250d917bda8f1bbb"}, "peaks": [[53.9338, 29.0], [57.034199, 35.0], [58.005299, 110.0], [59.013199, 585.0], [69.033997, 39.0], [71.013298, 897.0], [71.422997, 35.0], [72.992699, 113.0], [73.028801, 65.0], [79.949699, 36.0], [83.013298, 72.0], [84.983704, 37.0], [85.029198, 154.0], [89.024101, 999.0], [90.377403, 35.0], [97.029404, 46.0], [97.129501, 35.0], [99.008698, 156.0], [101.0243, 426.0], [108.706802, 44.0], [109.029503, 470.0], [119.0345, 36.0], [121.029602, 154.0], [123.045197, 323.0], [125.024002, 127.0], [131.034897, 569.0], [136.035294, 41.0], [143.072693, 38.0], [149.045303, 835.0], [191.055893, 355.0], [233.066101, 142.0], [243.383102, 41.0], [293.087585, 205.0], [417.140289, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 77.0474 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_ElAB12n2_18:scan:5825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338215", "EXTRACTSCAN": "16676", "SCANS": "16676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1391000000-6acd374f0a7da5c35822"}, "peaks": [[56.270599, 12.0], [58.028702, 89.0], [96.008003, 112.0], [96.991898, 13.0], [98.023399, 51.0], [128.070404, 15.0], [136.075607, 14.0], [145.097107, 66.0], [156.028793, 15.0], [163.086594, 35.0], [179.082306, 10.0], [181.097305, 230.0], [182.100403, 13.0], [199.107803, 53.0], [225.087204, 999.0], [225.139404, 11.0], [226.070496, 17.0], [226.091904, 55.0], [243.097794, 20.0], [258.145203, 12.0], [282.97879, 13.0], [284.124603, 175.0], [302.0961, 12.0], [302.134888, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 60.0572 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep2:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338216", "EXTRACTSCAN": "16677", "SCANS": "16677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2940000000-d524bab7e7822dc3dcd5"}, "peaks": [[51.0219, 15.0], [59.013, 61.0], [62.639999, 16.0], [67.794502, 16.0], [70.089401, 17.0], [71.012802, 52.0], [73.028702, 17.0], [80.964401, 49.0], [89.023399, 93.0], [101.023697, 89.0], [113.023697, 46.0], [119.034401, 21.0], [122.035301, 72.0], [150.029907, 67.0], [157.229507, 13.0], [161.044998, 35.0], [163.025696, 38.0], [163.803894, 18.0], [165.040894, 18.0], [191.020996, 35.0], [192.028305, 22.0], [193.036499, 999.0], [193.044998, 11.0], [209.092606, 20.0], [210.078003, 35.0], [218.744904, 74.0], [221.041306, 16.0], [251.832596, 17.0], [252.895706, 43.0], [253.003601, 27.0], [253.039307, 130.0], [253.0578, 235.0], [253.0793, 29.0], [253.092194, 96.0], [253.1203, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 396.1403 Da; putative annotation: N/A; putative formula: C24H28O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_RA8_01_3154:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338217", "EXTRACTSCAN": "16678", "SCANS": "16678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00m0-0193000000-b6b1344f7fe91d27eb50"}, "peaks": [[182.058304, 322.0], [267.062103, 999.0], [282.082886, 809.0], [297.111298, 262.0], [341.102295, 189.0], [385.095215, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347764-02![4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanoate (delta mass: 35.9906 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G7_GG7_01_3141:scan:234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338218", "EXTRACTSCAN": "16679", "SCANS": "16679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0790410200-46d4a68610986a1b0827"}, "peaks": [[134.984299, 324.0], [145.0298, 995.0], [163.029999, 312.0], [189.089493, 201.0], [217.085205, 454.0], [261.074799, 283.0], [262.082397, 157.0], [277.076599, 423.0], [295.101715, 840.0], [441.143311, 999.0], [444.876709, 115.0], [529.163818, 215.0], [530.181824, 163.0], [709.225708, 628.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 464.2905 Da; putative annotation: N/A; putative formula: C23H45O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338219", "EXTRACTSCAN": "16680", "SCANS": "16680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06w9-4721904000-7fc404e619a7abad9cc0"}, "peaks": [[53.0256, 48.0], [59.0135, 82.0], [71.013802, 228.0], [73.029701, 56.0], [73.033798, 63.0], [74.165199, 26.0], [85.029297, 125.0], [87.008797, 237.0], [89.0242, 120.0], [101.0243, 92.0], [103.0037, 38.0], [108.750298, 30.0], [113.024399, 737.0], [115.0037, 60.0], [115.205704, 27.0], [131.035004, 51.0], [139.418198, 26.0], [157.014008, 75.0], [175.024597, 323.0], [193.035507, 58.0], [211.039597, 39.0], [211.134399, 128.0], [216.005493, 32.0], [227.140305, 30.0], [269.150604, 205.0], [340.827606, 31.0], [379.857513, 26.0], [386.172211, 59.0], [387.161987, 187.0], [391.509186, 31.0], [433.223297, 910.0], [477.213013, 999.0], [508.930206, 30.0], [657.276489, 984.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 927.7016 Da; putative annotation: N/A; putative formula: C52H97NO12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1235.800000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:2955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338220", "EXTRACTSCAN": "16681", "SCANS": "16681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3590000000-dbebad3b46abbb791e84"}, "peaks": [[87.002602, 12.0], [87.007202, 653.0], [89.022797, 62.0], [91.923103, 17.0], [94.028297, 16.0], [97.028099, 16.0], [98.059799, 51.0], [100.0392, 55.0], [101.023003, 66.0], [108.044296, 26.0], [109.028099, 48.0], [109.914299, 11.0], [112.0392, 35.0], [112.984299, 15.0], [113.022903, 89.0], [114.055099, 16.0], [115.0019, 16.0], [119.033997, 64.0], [122.059303, 12.0], [126.054802, 135.0], [137.317703, 39.0], [137.420105, 12.0], [137.428497, 19.0], [138.054993, 80.0], [139.039307, 12.0], [139.844894, 12.0], [140.0345, 22.0], [140.071106, 12.0], [142.049805, 114.0], [143.033798, 15.0], [146.960297, 17.0], [150.054993, 16.0], [154.050095, 25.0], [168.065903, 63.0], [170.045105, 38.0], [174.956406, 57.0], [175.994598, 10.0], [180.065704, 16.0], [182.553802, 10.0], [194.045197, 17.0], [212.932999, 12.0], [255.8815, 11.0], [268.509491, 13.0], [290.088196, 765.0], [291.093414, 72.0], [342.221497, 11.0], [364.356415, 32.0], [524.401611, 11.0], [620.610718, 37.0], [1235.801392, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 250.1208 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:4692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338221", "EXTRACTSCAN": "16682", "SCANS": "16682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvs-8893400000-e19849b73916eb351c01"}, "peaks": [[52.588501, 164.0], [58.017899, 156.0], [59.012699, 575.0], [60.296398, 207.0], [61.4398, 156.0], [71.012703, 509.0], [72.547096, 153.0], [72.758202, 161.0], [87.3507, 155.0], [89.0233, 344.0], [101.012398, 184.0], [101.0233, 240.0], [113.0233, 288.0], [119.033997, 196.0], [122.517197, 158.0], [131.0336, 175.0], [161.132599, 473.0], [174.2155, 151.0], [187.111893, 585.0], [205.122192, 634.0], [218.805695, 171.0], [219.697601, 236.0], [229.123093, 529.0], [249.113098, 999.0], [259.767395, 179.0], [301.145386, 198.0], [303.415497, 169.0], [303.504486, 211.0], [373.111511, 189.0], [373.137909, 210.0], [402.007599, 173.0], [411.167694, 246.0], [429.175415, 679.0], [488.188995, 208.0], [531.210327, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 244.004 Da; putative annotation: N/A; putative formula: C9H8O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:4619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338222", "EXTRACTSCAN": "16683", "SCANS": "16683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052p-9641000000-87cbc6191a25287ff51b"}, "peaks": [[59.012798, 503.0], [59.6982, 22.0], [71.012802, 454.0], [73.028397, 39.0], [73.407799, 22.0], [76.469803, 21.0], [78.958, 173.0], [85.028397, 76.0], [85.558098, 22.0], [89.0233, 887.0], [96.959, 216.0], [101.0233, 404.0], [109.534798, 27.0], [111.8097, 24.0], [113.023399, 177.0], [113.874298, 22.0], [115.295998, 22.0], [119.033897, 227.0], [131.033997, 139.0], [134.4095, 23.0], [143.033997, 44.0], [149.044601, 292.0], [151.039093, 102.0], [161.044495, 48.0], [166.499802, 23.0], [179.055496, 115.0], [180.397598, 26.0], [191.055099, 74.0], [216.998398, 75.0], [228.980896, 27.0], [231.011398, 33.0], [241.001999, 999.0], [241.016098, 54.0], [261.134003, 33.0], [303.504395, 64.0], [372.516388, 24.0], [393.049896, 159.0], [393.133087, 162.0], [393.177002, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 100.0139 Da; putative annotation: N/A; putative formula: N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_G:scan:2188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338223", "EXTRACTSCAN": "16684", "SCANS": "16684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9310000000-2707179470e3721e981c"}, "peaks": [[52.3503, 18.0], [55.017502, 55.0], [59.012402, 814.0], [61.881699, 20.0], [69.461502, 20.0], [71.012398, 999.0], [73.028, 679.0], [73.658897, 25.0], [75.007202, 29.0], [83.012398, 41.0], [85.075798, 30.0], [87.007401, 249.0], [89.023003, 425.0], [94.259697, 22.0], [94.979599, 43.0], [96.958504, 26.0], [101.023003, 246.0], [117.018097, 190.0], [119.015701, 397.0], [141.810303, 22.0], [159.0289, 25.0], [161.044693, 534.0], [161.057404, 43.0], [178.983795, 27.0], [218.104004, 44.0], [232.924698, 149.0], [260.116211, 46.0], [260.144501, 140.0], [261.105988, 35.0], [261.129303, 40.0], [278.180786, 36.0], [279.072113, 222.0], [279.234497, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorin (delta mass: 46.0034 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:1659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338224", "EXTRACTSCAN": "16685", "SCANS": "16685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-2930000000-6fb48e0a4445cdb128e9"}, "peaks": [[59.0131, 320.0], [59.536098, 59.0], [71.013, 178.0], [83.0131, 100.0], [89.023399, 92.0], [101.023499, 122.0], [102.016197, 63.0], [103.039398, 186.0], [113.023102, 111.0], [118.376999, 72.0], [123.005203, 76.0], [125.0233, 999.0], [136.551102, 55.0], [143.031601, 190.0], [149.0233, 95.0], [173.538696, 875.0], [185.041595, 135.0], [201.567703, 66.0], [228.628494, 63.0], [235.874893, 67.0], [265.0914, 306.0], [287.073486, 600.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 61.9535 Da; putative annotation: N/A; putative formula: H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338225", "EXTRACTSCAN": "16686", "SCANS": "16686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9600000000-a909d51633fda844875b"}, "peaks": [[55.017399, 16.0], [59.012299, 453.0], [61.9869, 39.0], [71.012199, 106.0], [78.957497, 255.0], [80.963699, 27.0], [83.012299, 20.0], [84.0439, 30.0], [86.059502, 11.0], [89.022797, 146.0], [96.0438, 134.0], [96.952499, 19.0], [96.967903, 999.0], [96.987503, 16.0], [100.021202, 22.0], [101.022697, 223.0], [114.054298, 240.0], [119.033203, 285.0], [124.0056, 319.0], [124.874802, 25.0], [124.989799, 22.0], [125.022301, 10.0], [126.054604, 12.0], [128.033295, 29.0], [138.978302, 104.0], [145.059799, 11.0], [156.065002, 17.0], [162.021103, 231.0], [204.085007, 12.0], [238.073502, 27.0], [282.032501, 49.0], [282.066986, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Haematommic acid (delta mass: 130.063 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:2246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338226", "EXTRACTSCAN": "16687", "SCANS": "16687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3935000000-1ad5f58bb4b87b74b00b"}, "peaks": [[66.033798, 65.0], [69.644096, 215.0], [72.9916, 67.0], [74.509598, 64.0], [86.104698, 68.0], [93.032898, 105.0], [95.451698, 62.0], [96.779297, 103.0], [97.028099, 125.0], [99.007301, 60.0], [101.759003, 68.0], [121.027901, 99.0], [135.0439, 98.0], [137.022598, 63.0], [139.038406, 127.0], [149.022903, 86.0], [151.038101, 106.0], [161.022797, 99.0], [165.017303, 77.0], [167.033798, 97.0], [179.033493, 94.0], [191.033905, 207.0], [192.037903, 70.0], [193.013199, 174.0], [193.049301, 217.0], [194.863998, 65.0], [195.029099, 965.0], [219.065201, 116.0], [235.096207, 74.0], [245.081604, 182.0], [263.092896, 566.0], [289.070709, 152.0], [307.082886, 536.0], [325.092896, 999.0], [325.128296, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acetylsalicylic acid (delta mass: 102.1045 Da; putative annotation: N/A; putative formula: C2H10N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:3217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338227", "EXTRACTSCAN": "16688", "SCANS": "16688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001u-5590000000-e19c6b5e774c9ff80a4e"}, "peaks": [[50.773899, 25.0], [56.017399, 27.0], [59.012299, 102.0], [59.287399, 27.0], [66.6791, 27.0], [71.048798, 46.0], [79.955902, 35.0], [83.444603, 27.0], [91.139397, 27.0], [93.027802, 56.0], [93.033302, 914.0], [93.0382, 16.0], [93.0392, 35.0], [96.959, 202.0], [117.033501, 32.0], [135.033707, 52.0], [135.043793, 999.0], [147.079803, 30.0], [161.095703, 79.0], [175.074997, 63.0], [175.535797, 31.0], [177.207504, 29.0], [179.034195, 252.0], [194.081604, 42.0], [195.085205, 76.0], [201.111298, 29.0], [202.854004, 28.0], [223.024307, 691.0], [235.131699, 38.0], [281.034698, 48.0], [281.066986, 725.0], [281.098694, 55.0], [281.106293, 59.0], [281.138885, 967.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 444.2142 Da; putative annotation: N/A; putative formula: C25H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:11176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338228", "EXTRACTSCAN": "16689", "SCANS": "16689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-9736100000-4a2251551ec28f0ecb0f"}, "peaks": [[51.008701, 164.0], [56.486, 171.0], [59.0131, 999.0], [65.882202, 195.0], [65.9739, 169.0], [66.1483, 161.0], [71.013199, 626.0], [73.0905, 177.0], [78.706703, 182.0], [89.024101, 589.0], [92.978798, 187.0], [101.0242, 773.0], [119.035004, 281.0], [152.995804, 565.0], [161.542007, 252.0], [169.013901, 462.0], [183.138794, 511.0], [215.400696, 186.0], [216.109802, 180.0], [222.6483, 205.0], [241.011993, 229.0], [251.339203, 254.0], [264.315308, 207.0], [267.147003, 252.0], [301.000214, 337.0], [327.217896, 963.0], [328.57901, 219.0], [329.175995, 805.0], [329.780212, 239.0], [461.218109, 725.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 134.0371 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin2:scan:2032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338229", "EXTRACTSCAN": "16690", "SCANS": "16690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yi-0978000000-f3d851566edd9d1916e8"}, "peaks": [[64.113098, 27.0], [65.002403, 67.0], [88.355797, 23.0], [90.414703, 26.0], [95.013, 45.0], [98.069, 25.0], [107.0131, 168.0], [109.900002, 24.0], [123.007797, 979.0], [150.032104, 159.0], [151.003403, 64.0], [151.039307, 249.0], [159.554993, 34.0], [165.054794, 198.0], [166.026794, 84.0], [166.997803, 46.0], [189.778503, 26.0], [213.055695, 35.0], [218.612198, 137.0], [218.639099, 73.0], [225.056, 39.0], [231.0672, 34.0], [240.042694, 45.0], [241.050201, 138.0], [255.066696, 293.0], [257.045807, 62.0], [269.153015, 31.0], [272.069611, 297.0], [273.078888, 39.0], [273.150513, 97.0], [275.266815, 24.0], [285.040009, 51.0], [287.09021, 49.0], [299.056091, 221.0], [303.155914, 43.0], [316.059296, 999.0], [316.094604, 59.0], [331.082703, 755.0], [331.120209, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_MixSA_ABA_JA_OHtirosol_TOP5_2_neg:scan:621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338230", "EXTRACTSCAN": "16691", "SCANS": "16691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-2900000000-af7daa816dffaa40d624"}, "peaks": [[58.580502, 21.0], [60.098999, 18.0], [65.039902, 59.0], [67.018898, 49.0], [68.998199, 89.0], [78.959099, 105.0], [79.2892, 21.0], [79.992897, 23.0], [80.963402, 82.0], [81.034798, 27.0], [85.4953, 22.0], [90.971001, 22.0], [91.4599, 44.0], [93.0345, 31.0], [94.965698, 21.0], [95.0504, 22.0], [96.474297, 21.0], [96.969597, 38.0], [98.973999, 39.0], [108.021896, 162.0], [109.023598, 20.0], [109.029602, 999.0], [110.126801, 23.0], [121.029701, 407.0], [123.045197, 30.0], [131.0224, 23.0], [137.015198, 17.0], [137.024506, 841.0], [137.035095, 32.0], [137.573196, 22.0], [139.040894, 29.0], [140.3228, 21.0], [149.024597, 383.0], [152.011993, 29.0], [167.035004, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 73.9638 Da; putative annotation: N/A; putative formula: CH-2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:6432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338231", "EXTRACTSCAN": "16692", "SCANS": "16692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fu-2940000000-7e2e9ded01c276ca9f02"}, "peaks": [[51.372601, 47.0], [61.415001, 56.0], [64.622398, 51.0], [65.073303, 60.0], [66.4814, 61.0], [67.925903, 61.0], [71.374199, 60.0], [71.913696, 70.0], [91.912003, 150.0], [91.914902, 121.0], [100.507401, 62.0], [105.0345, 73.0], [123.045197, 94.0], [133.029404, 112.0], [135.045502, 74.0], [149.024399, 123.0], [163.040405, 101.0], [174.105896, 63.0], [177.019302, 730.0], [179.417999, 71.0], [189.019501, 380.0], [191.035004, 201.0], [193.014297, 486.0], [203.102295, 76.0], [216.527802, 73.0], [221.009201, 999.0], [222.012405, 95.0], [224.761307, 61.0], [246.290802, 62.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,3,4-TRIHYDROXYBENZOIC ACID\"\" (delta mass: 73.0438 Da; putative annotation: N/A; putative formula: C3H8NO-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107RM_SKWD-24-1-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run765:scan:732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338232", "EXTRACTSCAN": "16693", "SCANS": "16693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-2920000000-8a0c9ab7cd9bc208a28e"}, "peaks": [[55.018299, 13.0], [69.034103, 166.0], [79.0186, 182.0], [81.034103, 14.0], [85.029198, 20.0], [95.013901, 153.0], [97.029503, 115.0], [107.013901, 425.0], [123.009003, 361.0], [125.024498, 343.0], [127.973701, 10.0], [151.003906, 999.0], [242.058701, 504.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 890.77 Da; putative annotation: N/A; putative formula: C54H102N2O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1059.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC18:scan:25775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338233", "EXTRACTSCAN": "16694", "SCANS": "16694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9200020000-195f7e4088242bf85846"}, "peaks": [[151.038101, 999.0], [515.36853, 497.0], [563.613892, 544.0], [1013.799011, 659.0], [1013.814209, 710.0], [1013.82428, 412.0], [1013.834473, 68.0], [1014.821228, 149.0], [1014.826172, 136.0], [1014.826172, 408.0], [1015.838684, 544.0], [1016.122314, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-1H-indole-2,3-dione (delta mass: 58.0737 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_icMERS_24HRS_B_LIPID_051_NEG_24April17_Polaroid_HSST-T3-A923:scan:19356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338234", "EXTRACTSCAN": "16695", "SCANS": "16695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-0900000000-d10163736e81f373bb86"}, "peaks": [[134.030502, 452.0], [162.000595, 772.0], [164.012207, 305.0], [194.102798, 999.0], [195.090805, 792.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 251.0992 Da; putative annotation: N/A; putative formula: C6H9N11O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:6012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338235", "EXTRACTSCAN": "16696", "SCANS": "16696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-6910000000-52485962e8e0fa1de096"}, "peaks": [[41.994598, 33.0], [44.9963, 33.0], [59.011101, 277.0], [61.9842, 836.0], [66.0327, 33.0], [68.0093, 33.0], [70.026802, 268.0], [71.009903, 215.0], [73.027802, 158.0], [75.008301, 33.0], [84.0448, 67.0], [85.025497, 33.0], [86.0224, 67.0], [89.021301, 741.0], [94.030602, 33.0], [96.041901, 53.0], [98.0187, 33.0], [100.0382, 124.0], [101.024597, 33.0], [111.697601, 33.0], [112.036598, 755.0], [113.0205, 33.0], [119.031502, 172.0], [124.037102, 177.0], [129.021393, 33.0], [130.045105, 387.0], [131.027802, 67.0], [136.036102, 33.0], [142.046402, 999.0], [149.039795, 430.0], [154.044693, 53.0], [160.057404, 263.0], [172.051697, 33.0], [180.018906, 19.0], [181.0159, 33.0], [182.034607, 33.0], [184.000595, 33.0], [190.068207, 53.0], [202.073105, 67.0], [214.075302, 33.0], [220.082108, 53.0], [221.054794, 53.0], [232.077499, 86.0], [236.0121, 53.0], [250.096893, 53.0], [274.101501, 33.0], [310.067413, 33.0], [340.125305, 33.0], [382.06839, 33.0], [400.307404, 33.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 538.3724 Da; putative annotation: N/A; putative formula: C38H51P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:12579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338236", "EXTRACTSCAN": "16697", "SCANS": "16697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9700000000-8a5a2c7e7cc88afb65d6"}, "peaks": [[52.074799, 58.0], [52.470299, 81.0], [55.018101, 67.0], [55.902401, 82.0], [56.307301, 73.0], [59.013199, 523.0], [59.579102, 93.0], [60.001301, 57.0], [60.024502, 63.0], [71.013298, 512.0], [73.028999, 166.0], [83.013397, 120.0], [84.555397, 80.0], [85.029099, 206.0], [85.498299, 81.0], [87.0084, 87.0], [89.024101, 649.0], [91.912804, 171.0], [91.915298, 77.0], [92.714699, 72.0], [94.119698, 72.0], [95.940102, 74.0], [96.469597, 81.0], [100.215599, 66.0], [101.0243, 999.0], [112.985497, 86.0], [113.024399, 408.0], [119.034798, 112.0], [125.024498, 167.0], [131.035202, 214.0], [142.621002, 77.0], [161.045593, 286.0], [170.013, 79.0], [171.102905, 211.0], [179.056198, 88.0], [187.4608, 83.0], [201.806793, 78.0], [237.1492, 140.0], [266.850403, 83.0], [311.883209, 88.0], [330.68689, 92.0], [353.748505, 91.0], [653.412781, 147.0], [654.414429, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 300.0617 Da; putative annotation: N/A; putative formula: C13H12N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_047:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338237", "EXTRACTSCAN": "16698", "SCANS": "16698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g4-7900000000-dd489422020f4c74e63f"}, "peaks": [[59.012501, 734.0], [65.260201, 185.0], [71.012802, 250.0], [85.028198, 365.0], [89.023102, 490.0], [89.141098, 165.0], [96.958199, 627.0], [101.023399, 273.0], [102.7323, 192.0], [113.022697, 999.0], [115.038597, 184.0], [131.033798, 356.0], [149.044296, 292.0], [164.6866, 177.0], [191.053802, 706.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 456.3615 Da; putative annotation: N/A; putative formula: C31H44N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B11_Apple_Apple2:scan:3497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338238", "EXTRACTSCAN": "16699", "SCANS": "16699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9822000000-fd26214b0a639bc5eb91"}, "peaks": [[59.013, 999.0], [68.994797, 194.0], [71.012901, 936.0], [77.282501, 206.0], [89.024002, 961.0], [101.024101, 350.0], [111.081398, 236.0], [112.985603, 355.0], [113.024399, 244.0], [119.034599, 336.0], [125.096901, 380.0], [136.1978, 182.0], [143.036499, 187.0], [174.040298, 176.0], [179.054993, 204.0], [187.097595, 197.0], [198.320007, 193.0], [223.410706, 181.0], [250.463196, 179.0], [255.233902, 284.0], [289.636688, 191.0], [301.217407, 242.0], [312.703003, 212.0], [334.347107, 193.0], [341.044891, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 129.9583 Da; putative annotation: N/A; putative formula: CH-2N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool8_20230523072411:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338239", "EXTRACTSCAN": "16700", "SCANS": "16700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0940000000-0b620848aa08393d7567"}, "peaks": [[57.163601, 41.0], [61.0075, 40.0], [119.049301, 113.0], [124.650299, 39.0], [128.471207, 41.0], [137.059906, 999.0], [146.960403, 167.0], [167.4263, 41.0], [174.956207, 94.0], [181.049805, 579.0], [185.358994, 44.0], [185.376297, 37.0], [221.012695, 154.0], [224.973297, 50.0], [224.995193, 92.0], [262.986786, 83.0], [265.003296, 87.0], [267.018311, 46.0], [283.013489, 574.0], [311.010712, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 776.4348 Da; putative annotation: N/A; putative formula: C42H64O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F7_684:scan:1094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338240", "EXTRACTSCAN": "16701", "SCANS": "16701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9400000001-c5380e4debeda3ded88c"}, "peaks": [[51.0424, 257.0], [51.098801, 247.0], [58.8223, 275.0], [59.013, 535.0], [60.933399, 301.0], [65.052902, 275.0], [71.0131, 654.0], [72.9925, 578.0], [75.008102, 560.0], [85.028999, 586.0], [101.024803, 398.0], [113.024399, 999.0], [179.076904, 316.0], [193.036194, 607.0], [201.429703, 325.0], [933.33551, 477.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 26.0666 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_0_tech2-neg:scan:13518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338241", "EXTRACTSCAN": "16702", "SCANS": "16702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1910000000-3c992059d69db7647cc7"}, "peaks": [[67.058998, 227.0], [97.977898, 39.0], [123.180397, 10.0], [134.037201, 22.0], [135.069794, 12.0], [142.972305, 39.0], [146.031296, 15.0], [148.084396, 69.0], [151.003693, 13.0], [152.0448, 11.0], [153.007797, 18.0], [154.059906, 83.0], [155.953796, 17.0], [165.053207, 11.0], [167.041397, 999.0], [167.856598, 80.0], [170.100296, 12.0], [183.105698, 105.0], [184.034103, 10.0], [193.094894, 82.0], [194.020294, 13.0], [196.972595, 12.0], [211.100906, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 52.0669 Da; putative annotation: N/A; putative formula: C5H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097016_n:scan:1215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338242", "EXTRACTSCAN": "16703", "SCANS": "16703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-1900000000-5a03b3c39a4aa0e62f7b"}, "peaks": [[59.012402, 203.0], [71.012398, 37.0], [71.048798, 61.0], [87.043602, 11.0], [97.064499, 12.0], [111.080299, 20.0], [115.038696, 999.0], [116.042198, 31.0], [139.111801, 17.0], [141.090897, 282.0], [142.094406, 21.0], [164.996307, 10.0], [167.106796, 197.0], [168.109695, 12.0], [183.101807, 36.0], [185.083405, 33.0], [185.117493, 943.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 194.0579 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338243", "EXTRACTSCAN": "16704", "SCANS": "16704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rk9-2902000000-c068d40767053641154a"}, "peaks": [[50.0051, 32.0], [51.752499, 37.0], [52.622299, 35.0], [56.334, 35.0], [59.012501, 327.0], [68.996803, 80.0], [73.391296, 41.0], [79.956001, 476.0], [80.963898, 77.0], [96.958603, 44.0], [108.020302, 832.0], [108.027199, 65.0], [108.074402, 35.0], [109.028297, 68.0], [121.064003, 37.0], [122.036201, 58.0], [123.007599, 55.0], [123.0439, 276.0], [132.020798, 41.0], [135.043594, 55.0], [150.031296, 128.0], [152.010193, 799.0], [162.066696, 41.0], [163.039307, 49.0], [166.026199, 71.0], [167.033798, 999.0], [177.054703, 48.0], [178.025894, 230.0], [193.049896, 555.0], [207.065796, 111.0], [247.060394, 77.0], [299.089691, 58.0], [317.102997, 122.0], [331.084015, 59.0], [361.053314, 252.0], [361.096985, 270.0], [361.222595, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 188.0494 Da; putative annotation: N/A; putative formula: C12H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_136:scan:354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338244", "EXTRACTSCAN": "16705", "SCANS": "16705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-4910000000-956d5c726734a44eea07"}, "peaks": [[50.0905, 45.0], [57.035198, 33.0], [59.010502, 27.0], [59.014198, 180.0], [71.010902, 76.0], [71.016098, 80.0], [72.989601, 120.0], [72.994904, 252.0], [73.031303, 70.0], [83.013496, 40.0], [85.009102, 45.0], [85.029198, 269.0], [89.022797, 29.0], [95.009903, 48.0], [95.017403, 37.0], [97.031998, 23.0], [99.011101, 19.0], [101.018898, 39.0], [101.0271, 98.0], [103.005402, 37.0], [113.024101, 999.0], [115.0205, 403.0], [125.0214, 66.0], [127.017998, 22.0], [129.016098, 27.0], [129.025299, 19.0], [131.030106, 85.0], [131.042404, 41.0], [145.024796, 29.0], [145.035995, 26.0], [157.017395, 82.0], [157.034302, 438.0], [169.030594, 93.0], [175.023407, 55.0], [178.248596, 38.0], [187.037094, 370.0], [187.058197, 34.0], [193.029205, 81.0], [193.050293, 27.0], [201.015198, 24.0], [201.032806, 22.0], [205.042297, 77.0], [205.066101, 46.0], [219.018799, 39.0], [219.044098, 41.0], [247.070602, 61.0], [277.074585, 59.0], [291.052002, 86.0], [381.054199, 29.0], [381.111115, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID (delta mass: 68.0982 Da; putative annotation: N/A; putative formula: C6H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:2734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338245", "EXTRACTSCAN": "16706", "SCANS": "16706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0330-0940000000-b77c4bbdcabcf331d541"}, "peaks": [[89.005302, 182.0], [101.004097, 129.0], [109.027603, 67.0], [117.035301, 139.0], [119.049599, 421.0], [121.031502, 849.0], [123.005798, 143.0], [123.010101, 285.0], [133.031296, 148.0], [138.036804, 227.0], [147.042694, 234.0], [153.048401, 358.0], [153.060104, 239.0], [172.986298, 338.0], [174.993607, 255.0], [175.007797, 595.0], [177.058105, 342.0], [182.018799, 781.0], [197.049103, 587.0], [203.005997, 275.0], [219.002594, 999.0], [220.041794, 95.0], [221.090393, 287.0], [246.996506, 303.0], [264.998108, 837.0], [265.041809, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 146.0223 Da; putative annotation: N/A; putative formula: C6H10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338246", "EXTRACTSCAN": "16707", "SCANS": "16707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3009000000-e6abfe9e7a7f45caf831"}, "peaks": [[78.954597, 362.0], [96.968697, 54.0], [199.004303, 29.0], [264.031006, 20.0], [282.049011, 20.0], [299.12851, 29.0], [300.050415, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 204.0787 Da; putative annotation: N/A; putative formula: C12H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:5298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338247", "EXTRACTSCAN": "16708", "SCANS": "16708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9j-9130000000-7c3c6dea962b8e3ec770"}, "peaks": [[55.648399, 111.0], [57.033199, 175.0], [59.012501, 772.0], [64.778, 112.0], [65.586304, 115.0], [71.012398, 382.0], [72.674103, 99.0], [75.007301, 233.0], [79.955902, 272.0], [80.807503, 98.0], [80.963997, 103.0], [85.027901, 950.0], [87.007401, 181.0], [89.022797, 282.0], [96.958702, 473.0], [99.007401, 477.0], [105.977997, 111.0], [110.099098, 122.0], [113.023102, 507.0], [117.018204, 128.0], [203.070404, 999.0], [218.058502, 246.0], [228.479904, 114.0], [284.069702, 202.0], [294.184204, 122.0], [299.090698, 157.0], [373.645599, 136.0], [379.193909, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 57.083 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:5766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338248", "EXTRACTSCAN": "16709", "SCANS": "16709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i0-1900000000-0436d001c86f12892516"}, "peaks": [[74.028099, 359.0], [109.067902, 436.0], [125.062103, 125.0], [139.083298, 263.0], [157.087494, 559.0], [164.073898, 999.0], [177.0905, 222.0], [179.109802, 298.0], [239.128204, 86.0], [239.139099, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Mercaptomethylbenzimidazole (delta mass: 60.0267 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_169_EF9-RtExud-NH4-Nfree-w5-12h_4__413:scan:407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338249", "EXTRACTSCAN": "16710", "SCANS": "16710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0930000000-c69474ef46efd4dcf233"}, "peaks": [[92.995003, 61.0], [116.995102, 13.0], [135.044296, 126.0], [158.986404, 12.0], [161.023499, 106.0], [162.031097, 17.0], [163.039093, 999.0], [182.986496, 15.0], [193.049194, 30.0], [202.992493, 12.0], [223.0271, 345.0], [223.059296, 87.0], [223.132202, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU068753 Indapamide|4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylbenzamide (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:3835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338250", "EXTRACTSCAN": "16711", "SCANS": "16711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01sr-4921000000-6889961b1bf231d636d8"}, "peaks": [[59.289398, 46.0], [61.679798, 52.0], [61.798302, 53.0], [63.962002, 251.0], [68.862503, 55.0], [70.229897, 53.0], [72.757896, 51.0], [74.7202, 51.0], [75.690804, 50.0], [77.002899, 100.0], [77.965401, 273.0], [78.973, 148.0], [79.871101, 56.0], [79.980904, 256.0], [82.6856, 57.0], [91.040901, 53.0], [92.014099, 120.0], [93.960197, 96.0], [98.931198, 71.0], [105.021896, 346.0], [106.005898, 197.0], [109.477203, 48.0], [120.009003, 71.0], [120.992996, 176.0], [126.011497, 280.0], [128.194397, 54.0], [130.832703, 50.0], [132.0327, 999.0], [141.982697, 119.0], [148.027405, 209.0], [151.990906, 59.0], [167.001602, 74.0], [168.009796, 72.0], [169.0168, 62.0], [176.121796, 52.0], [178.991394, 68.0], [188.9655, 255.0], [189.973404, 349.0], [197.001205, 74.0], [204.960297, 121.0], [211.761093, 117.0], [214.968796, 332.0], [215.953003, 293.0], [232.978897, 223.0], [254.521805, 53.0], [286.106689, 60.0], [303.113708, 57.0], [364.053192, 463.0], [366.251587, 51.0], [398.903015, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 71.0369 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082613:GIMap_P1_SI_Aq-Org_Mixed_C5:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338251", "EXTRACTSCAN": "16712", "SCANS": "16712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4900000000-4b2fbabe49df72a92bca"}, "peaks": [[55.0187, 37.0], [58.005699, 53.0], [58.029499, 20.0], [59.013599, 999.0], [71.013802, 246.0], [72.008904, 66.0], [72.992996, 44.0], [74.024696, 40.0], [78.959099, 168.0], [79.957199, 21.0], [80.037697, 16.0], [82.029701, 14.0], [83.013802, 60.0], [88.040298, 296.0], [89.024399, 396.0], [93.0457, 139.0], [96.9599, 63.0], [96.969398, 123.0], [100.040398, 513.0], [101.024399, 584.0], [101.031197, 19.0], [102.056099, 535.0], [102.062897, 19.0], [108.056396, 22.0], [110.072197, 40.0], [110.985199, 15.0], [115.003197, 21.0], [116.071602, 209.0], [118.050598, 53.0], [119.035004, 597.0], [124.007401, 176.0], [125.010902, 14.0], [128.0354, 442.0], [130.051498, 16.0], [130.062103, 46.0], [132.030304, 194.0], [134.047104, 40.0], [136.0513, 21.0], [137.035797, 121.0], [142.050797, 46.0], [146.046005, 929.0], [154.012497, 90.0], [154.062302, 978.0], [160.061798, 19.0], [180.066803, 40.0], [192.033997, 19.0], [247.981705, 55.0], [265.991608, 14.0], [266.027802, 21.0], [266.075104, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 104.0474 Da; putative annotation: N/A; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A10:scan:88", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338252", "EXTRACTSCAN": "16713", "SCANS": "16713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kai-9430000000-7e48b3a4d78cf0a3677c"}, "peaks": [[50.3139, 150.0], [54.3615, 143.0], [57.033901, 276.0], [59.013199, 999.0], [66.927696, 148.0], [71.013199, 325.0], [71.917397, 198.0], [72.992699, 208.0], [75.008301, 209.0], [83.049698, 188.0], [85.029198, 210.0], [89.024002, 423.0], [96.960098, 209.0], [97.065498, 243.0], [99.008102, 242.0], [103.004097, 247.0], [103.0401, 820.0], [125.061203, 379.0], [139.002808, 196.0], [175.959595, 190.0], [195.067307, 267.0], [211.062103, 205.0], [283.047394, 449.0], [283.08609, 420.0], [283.119812, 268.0], [283.166901, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 181.2655 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_102RM_SKWA-24-3-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run915:scan:4479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338253", "EXTRACTSCAN": "16714", "SCANS": "16714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0495000000-317880d1d082528d2ea8"}, "peaks": [[73.971497, 26.0], [78.212601, 29.0], [112.985703, 86.0], [120.305603, 27.0], [147.895996, 34.0], [147.904999, 43.0], [147.913406, 76.0], [147.922897, 91.0], [147.931702, 58.0], [147.939804, 44.0], [173.497803, 30.0], [180.973007, 33.0], [181.069397, 29.0], [202.078796, 999.0], [202.100693, 149.0], [248.9608, 33.0], [337.348297, 70.0], [338.350311, 49.0], [339.354492, 602.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 460.3556 Da; putative annotation: N/A; putative formula: C29H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096864_n:scan:2341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338254", "EXTRACTSCAN": "16715", "SCANS": "16715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9510001000-11b66dc8892888c34cc9"}, "peaks": [[59.012299, 999.0], [63.113899, 212.0], [71.012299, 958.0], [89.023003, 961.0], [99.621902, 288.0], [101.022903, 377.0], [119.033897, 326.0], [147.932297, 279.0], [153.063995, 303.0], [158.629898, 287.0], [179.055405, 366.0], [217.870102, 310.0], [244.421097, 287.0], [468.0755, 321.0], [504.730713, 315.0], [639.422302, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 544.3769 Da; putative annotation: N/A; putative formula: C28H49N8OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096928_n:scan:2374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338255", "EXTRACTSCAN": "16716", "SCANS": "16716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9442000000-0543524abf28a205ed90"}, "peaks": [[51.649601, 103.0], [53.730202, 108.0], [59.012402, 453.0], [59.3419, 110.0], [61.5975, 122.0], [71.012299, 390.0], [72.991501, 237.0], [81.207703, 153.0], [89.022903, 533.0], [101.0233, 194.0], [108.003601, 125.0], [110.858902, 139.0], [112.984299, 158.0], [119.5811, 147.0], [125.096199, 254.0], [179.055405, 187.0], [271.227814, 999.0], [336.782013, 136.0], [339.200806, 441.0], [448.102814, 158.0], [565.447327, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 440.3154 Da; putative annotation: N/A; putative formula: C26H40N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098494_n:scan:1264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338256", "EXTRACTSCAN": "16717", "SCANS": "16717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9620000000-6246cfb5f64f5ac14c0e"}, "peaks": [[57.0331, 412.0], [59.012402, 921.0], [71.012398, 438.0], [73.028, 274.0], [78.957603, 503.0], [79.3358, 173.0], [79.780098, 181.0], [83.048599, 435.0], [83.621201, 195.0], [85.028099, 462.0], [87.043701, 301.0], [89.022797, 690.0], [94.9925, 196.0], [95.012001, 194.0], [99.043602, 602.0], [101.023201, 432.0], [109.064499, 246.0], [113.023201, 270.0], [113.059097, 210.0], [114.208099, 194.0], [123.044098, 261.0], [139.075104, 337.0], [143.033493, 196.0], [157.086807, 234.0], [159.102402, 311.0], [161.044693, 405.0], [162.748398, 195.0], [181.048904, 232.0], [189.091904, 659.0], [197.045105, 326.0], [209.078903, 202.0], [240.326797, 191.0], [295.13501, 999.0], [373.222595, 215.0], [573.365906, 429.0], [619.317993, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 175.0641 Da; putative annotation: N/A; putative formula: C10H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:4381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338257", "EXTRACTSCAN": "16718", "SCANS": "16718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h0r-3943000000-f226c97228dcacb34b24"}, "peaks": [[57.392799, 61.0], [71.013901, 132.0], [73.511299, 62.0], [75.008904, 155.0], [77.632004, 63.0], [81.997902, 59.0], [85.029602, 252.0], [87.008904, 169.0], [99.009102, 148.0], [107.050697, 157.0], [108.053902, 208.0], [113.025101, 339.0], [114.028099, 179.0], [129.019699, 87.0], [136.423004, 65.0], [173.475098, 142.0], [174.057297, 142.0], [177.041595, 999.0], [178.215393, 62.0], [195.051895, 157.0], [216.029099, 355.0], [276.632294, 63.0], [283.085602, 105.0], [284.088013, 687.0], [289.091309, 75.0], [352.106201, 934.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 358.1023 Da; putative annotation: N/A; putative formula: C25H15N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096825_n:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338258", "EXTRACTSCAN": "16719", "SCANS": "16719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9424010000-9d927defefb825238d61"}, "peaks": [[50.223701, 78.0], [51.8414, 77.0], [53.153301, 91.0], [57.0331, 127.0], [59.012299, 880.0], [68.323799, 95.0], [71.012299, 570.0], [74.674599, 97.0], [85.028099, 120.0], [89.023003, 630.0], [90.843597, 87.0], [92.168404, 91.0], [95.681099, 85.0], [97.111198, 87.0], [99.043999, 110.0], [101.022903, 197.0], [105.188202, 97.0], [107.752098, 112.0], [127.001801, 120.0], [153.053894, 105.0], [154.669296, 111.0], [193.047897, 133.0], [197.044693, 570.0], [197.080093, 102.0], [199.087204, 163.0], [235.751007, 112.0], [239.055206, 289.0], [281.040894, 128.0], [283.06311, 144.0], [295.062012, 241.0], [296.070312, 136.0], [327.122803, 198.0], [342.075287, 237.0], [343.116699, 118.0], [357.098297, 999.0], [415.372498, 106.0], [418.684692, 103.0], [507.164001, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 58.0417 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_009:scan:521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338259", "EXTRACTSCAN": "16720", "SCANS": "16720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9200000000-62574783f1527e497488"}, "peaks": [[57.034302, 249.0], [59.013599, 450.0], [69.035004, 181.0], [71.013901, 227.0], [73.029198, 258.0], [81.123299, 143.0], [85.029297, 219.0], [87.008598, 999.0], [103.590202, 157.0], [112.071404, 144.0], [152.679504, 151.0], [178.253601, 223.0], [186.713898, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 128.0586 Da; putative annotation: Massbank:CE000295 Glutamine; putative formula: C5H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd_20211214132700:scan:2857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338260", "EXTRACTSCAN": "16721", "SCANS": "16721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-9d41c7d6cc36d4aa65ef"}, "peaks": [[58.029701, 14.0], [59.013802, 204.0], [71.011703, 12.0], [71.013901, 175.0], [72.045502, 10.0], [72.993103, 12.0], [73.029602, 24.0], [74.024803, 26.0], [82.0299, 42.0], [84.045601, 43.0], [85.029404, 12.0], [89.024498, 219.0], [98.060997, 10.0], [101.024498, 154.0], [101.072098, 25.0], [109.040802, 63.0], [113.024597, 26.0], [119.035103, 38.0], [120.012703, 54.0], [125.035599, 31.0], [127.051498, 211.0], [128.0354, 89.0], [131.035004, 34.0], [145.061996, 999.0], [149.0457, 139.0], [156.067001, 41.0], [187.072906, 36.0], [190.054794, 37.0], [217.083801, 25.0], [276.932007, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 324.1063 Da; putative annotation: TURANOSE; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_47_pellet-9d_3_IR02_NA_062:scan:5811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338261", "EXTRACTSCAN": "16722", "SCANS": "16722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-6901103000-ddc7306ef1e39be7ba9a"}, "peaks": [[55.113499, 177.0], [55.9258, 169.0], [66.958603, 204.0], [71.013397, 273.0], [71.1978, 198.0], [72.395401, 201.0], [89.024498, 272.0], [94.9291, 220.0], [99.106003, 221.0], [113.024597, 647.0], [115.664299, 186.0], [119.035103, 222.0], [119.977303, 198.0], [125.024902, 184.0], [125.363899, 208.0], [148.921402, 198.0], [161.045502, 266.0], [165.868393, 192.0], [179.055603, 446.0], [341.110413, 309.0], [433.057495, 216.0], [449.957489, 246.0], [566.298706, 282.0], [665.209412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Protocatechuic aldehyde - 30.0 eV (delta mass: 74.0372 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_05_Top10_posneg:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338262", "EXTRACTSCAN": "16723", "SCANS": "16723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1950000000-eed477bba0716475e154"}, "peaks": [[93.033997, 102.0], [93.0345, 149.0], [93.034897, 136.0], [93.035301, 84.0], [97.040001, 112.0], [97.040497, 173.0], [97.041, 177.0], [97.041397, 115.0], [108.0214, 81.0], [108.021896, 93.0], [109.028503, 72.0], [109.029099, 115.0], [109.029602, 124.0], [109.030197, 84.0], [110.035301, 84.0], [110.035797, 121.0], [110.0364, 107.0], [136.015198, 105.0], [136.016006, 176.0], [136.016693, 213.0], [136.017502, 156.0], [136.018204, 87.0], [137.022797, 202.0], [137.023499, 372.0], [137.024307, 530.0], [137.024994, 465.0], [137.025803, 283.0], [137.026596, 114.0], [151.037796, 133.0], [151.038696, 285.0], [151.039597, 449.0], [151.040497, 471.0], [151.041397, 311.0], [151.042297, 155.0], [167.071503, 71.0], [168.064102, 127.0], [168.065201, 180.0], [168.066193, 156.0], [168.0672, 95.0], [183.087906, 78.0], [183.089096, 90.0], [211.061798, 91.0], [211.063202, 85.0], [211.080002, 244.0], [211.081406, 561.0], [211.082901, 906.0], [211.084396, 999.0], [211.0858, 685.0], [211.087296, 360.0], [211.088699, 107.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 608.2992 Da; putative annotation: N/A; putative formula: C28H44N6O7S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338263", "EXTRACTSCAN": "16724", "SCANS": "16724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2920000000-84e37598a86be2abe904"}, "peaks": [[59.012402, 80.0], [64.897797, 24.0], [66.011597, 24.0], [68.474403, 45.0], [71.012497, 176.0], [73.028198, 192.0], [76.109001, 22.0], [83.012497, 108.0], [85.028099, 39.0], [89.023003, 47.0], [97.028297, 164.0], [101.023201, 999.0], [103.038597, 70.0], [113.0233, 52.0], [115.038498, 61.0], [119.033302, 28.0], [131.033997, 29.0], [137.884995, 25.0], [141.549393, 24.0], [143.034103, 234.0], [161.044601, 954.0], [163.060196, 294.0], [193.837708, 21.0], [205.071106, 98.0], [209.465393, 21.0], [214.985397, 20.0], [247.058502, 39.0], [247.082108, 399.0], [265.092194, 104.0], [297.152588, 20.0], [325.113892, 207.0], [371.118286, 39.0], [390.333588, 27.0], [444.83371, 26.0], [538.172119, 26.0], [611.456726, 24.0], [727.257385, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 43.054 Da; putative annotation: N/A; putative formula: CH5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_13-01:scan:1084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338264", "EXTRACTSCAN": "16725", "SCANS": "16725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-3952000000-7ced8e888dd65734e93e"}, "peaks": [[59.013199, 142.0], [73.040398, 380.0], [85.029297, 113.0], [85.040398, 47.0], [87.008598, 38.0], [96.960098, 89.0], [96.969597, 45.0], [99.045197, 54.0], [112.985703, 40.0], [118.066498, 66.0], [119.050301, 115.0], [121.066002, 82.0], [122.061401, 42.0], [124.077003, 43.0], [129.058594, 42.0], [130.066406, 88.0], [134.061203, 39.0], [135.045395, 55.0], [137.060806, 57.0], [138.056198, 40.0], [145.0504, 42.0], [147.045197, 252.0], [148.077103, 104.0], [150.092697, 59.0], [163.040695, 38.0], [164.054398, 48.0], [164.071793, 231.0], [181.098404, 73.0], [187.037796, 999.0], [196.0979, 46.0], [202.098694, 460.0], [203.102707, 68.0], [221.093903, 102.0], [225.089401, 64.0], [239.108704, 39.0], [243.150696, 104.0], [245.166199, 44.0], [247.0746, 40.0], [261.089905, 300.0], [263.105713, 249.0], [275.17691, 57.0], [279.172089, 71.0], [289.085388, 54.0], [291.172485, 48.0], [305.0802, 67.0], [306.160797, 66.0], [307.095703, 320.0], [308.098907, 40.0], [349.165894, 52.0], [350.150696, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cellobiose (delta mass: 132.058 Da; putative annotation: N/A; putative formula: C2H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338265", "EXTRACTSCAN": "16726", "SCANS": "16726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9720000000-904f4560387aaf0992a9"}, "peaks": [[57.0336, 168.0], [59.012798, 552.0], [69.0336, 206.0], [71.012901, 388.0], [72.991997, 542.0], [73.028503, 753.0], [75.007698, 645.0], [83.012901, 158.0], [83.048798, 180.0], [85.028397, 394.0], [87.007797, 414.0], [87.044098, 238.0], [89.023102, 206.0], [95.049103, 267.0], [97.028297, 289.0], [99.007698, 271.0], [99.043999, 388.0], [101.023499, 307.0], [109.028503, 314.0], [111.007797, 174.0], [111.044403, 252.0], [113.023697, 302.0], [113.059402, 162.0], [115.039001, 170.0], [123.043999, 311.0], [125.023804, 168.0], [127.038902, 230.0], [135.044403, 139.0], [135.080994, 133.0], [137.059906, 364.0], [139.039505, 196.0], [139.076004, 167.0], [141.054703, 149.0], [147.080597, 142.0], [149.059692, 217.0], [153.055405, 164.0], [155.033997, 141.0], [161.059906, 170.0], [163.075699, 160.0], [165.054901, 148.0], [177.054398, 160.0], [189.091904, 229.0], [203.070297, 163.0], [203.106094, 148.0], [205.122696, 159.0], [219.058395, 999.0], [221.081299, 185.0], [353.498199, 135.0], [473.14621, 188.0], [473.206604, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 211.0957 Da; putative annotation: N/A; putative formula: C9H13N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:1044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338266", "EXTRACTSCAN": "16727", "SCANS": "16727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4960000000-b6152c77e614d3b5ffef"}, "peaks": [[59.014301, 404.0], [66.034103, 55.0], [71.013496, 142.0], [80.9664, 61.0], [81.033997, 15.0], [85.029602, 47.0], [87.009201, 24.0], [89.026497, 119.0], [91.056, 72.0], [101.021896, 85.0], [103.038597, 69.0], [108.041603, 35.0], [109.038498, 35.0], [113.033798, 18.0], [119.030602, 28.0], [131.066193, 77.0], [138.057098, 79.0], [148.080597, 144.0], [149.045303, 62.0], [150.054199, 103.0], [151.052002, 197.0], [162.095703, 64.0], [163.035706, 108.0], [163.057602, 65.0], [165.068604, 65.0], [166.033295, 185.0], [166.046997, 65.0], [166.090607, 87.0], [167.082397, 44.0], [180.049698, 23.0], [180.101501, 45.0], [191.009598, 117.0], [192.077499, 47.0], [210.048996, 122.0], [210.071701, 49.0], [210.088303, 999.0], [210.111603, 61.0], [224.028397, 76.0], [224.094498, 51.0], [330.077515, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 717.2295 Da; putative annotation: N/A; putative formula: C36H31N9O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "866.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338267", "EXTRACTSCAN": "16728", "SCANS": "16728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-6900000000-5e7d6ff63abfdf371616"}, "peaks": [[71.012703, 715.0], [73.028397, 642.0], [85.028397, 467.0], [89.023399, 483.0], [101.0233, 700.0], [113.023499, 679.0], [124.542099, 130.0], [128.033997, 340.0], [131.034195, 999.0], [149.044403, 190.0], [191.056, 285.0], [221.210297, 269.0], [324.612915, 156.0], [395.118988, 173.0], [447.8992, 140.0], [523.370972, 147.0], [732.768372, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 124.0639 Da; putative annotation: N/A; putative formula: C6H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338268", "EXTRACTSCAN": "16729", "SCANS": "16729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9510000000-c2ae382471ebbe5a786b"}, "peaks": [[59.012699, 637.0], [63.4053, 117.0], [65.805901, 129.0], [71.012901, 531.0], [84.088898, 131.0], [87.008102, 216.0], [89.023499, 999.0], [101.0233, 282.0], [113.023903, 129.0], [128.034302, 697.0], [141.066193, 215.0], [143.033096, 139.0], [149.044998, 185.0], [175.859406, 114.0], [213.087494, 180.0], [221.1996, 144.0], [362.90509, 129.0], [442.174591, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 518.1735 Da; putative annotation: N/A; putative formula: C18H22N12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:7853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338269", "EXTRACTSCAN": "16730", "SCANS": "16730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5921217000-bd3c08ebe512712944db"}, "peaks": [[50.437401, 24.0], [54.154499, 18.0], [57.034401, 70.0], [61.988098, 29.0], [63.023899, 43.0], [65.003197, 120.0], [67.893799, 21.0], [69.466698, 143.0], [76.354301, 30.0], [76.357903, 50.0], [78.958702, 22.0], [83.013802, 76.0], [93.034401, 23.0], [102.110001, 26.0], [104.803703, 23.0], [107.013802, 146.0], [113.969803, 22.0], [125.0243, 324.0], [137.024902, 25.0], [142.144897, 22.0], [151.003296, 328.0], [152.007996, 22.0], [165.019394, 99.0], [171.045303, 67.0], [176.896896, 21.0], [177.019501, 69.0], [213.092606, 34.0], [214.099899, 57.0], [253.123703, 59.0], [281.045593, 53.0], [295.060394, 69.0], [305.043793, 28.0], [364.09729, 49.0], [365.106201, 38.0], [366.113495, 45.0], [404.129303, 43.0], [405.197693, 26.0], [414.798706, 26.0], [422.604004, 32.0], [426.540985, 31.0], [445.055115, 114.0], [461.037109, 27.0], [476.94809, 33.0], [521.16217, 90.0], [522.16687, 37.0], [563.17157, 127.0], [687.187073, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 209.1056 Da; putative annotation: N/A; putative formula: C11H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:10779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338270", "EXTRACTSCAN": "16731", "SCANS": "16731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5449000000-6943bb0249e03af6c3b1"}, "peaks": [[51.493999, 38.0], [52.261501, 45.0], [66.034302, 151.0], [77.275803, 39.0], [77.678398, 41.0], [83.049797, 283.0], [87.382896, 45.0], [89.023903, 46.0], [90.678802, 40.0], [91.913597, 44.0], [93.034401, 76.0], [93.199898, 46.0], [96.161201, 48.0], [101.024399, 57.0], [112.985703, 185.0], [117.070396, 46.0], [121.029404, 281.0], [123.177399, 54.0], [125.301903, 48.0], [169.014404, 70.0], [178.851501, 51.0], [179.714005, 45.0], [202.259705, 49.0], [205.086807, 412.0], [208.098007, 135.0], [248.960999, 53.0], [255.292603, 50.0], [311.128815, 999.0], [312.132507, 260.0], [327.217804, 58.0], [328.221588, 60.0], [349.927795, 59.0], [353.094391, 48.0], [370.129486, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380362-01!1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 168.0192 Da; putative annotation: N/A; putative formula: C4H9O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:8163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338271", "EXTRACTSCAN": "16732", "SCANS": "16732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-3913000000-8bdb864cedaf3e61aef6"}, "peaks": [[52.596802, 62.0], [55.6017, 58.0], [57.034, 63.0], [59.0131, 145.0], [60.6749, 58.0], [65.777397, 57.0], [67.779602, 64.0], [68.569801, 70.0], [71.013298, 99.0], [71.556999, 59.0], [72.337502, 59.0], [74.138397, 59.0], [77.006699, 66.0], [79.515297, 66.0], [82.813202, 62.0], [83.049896, 111.0], [83.551399, 65.0], [89.024101, 161.0], [90.370796, 63.0], [101.024399, 67.0], [109.029701, 76.0], [112.985802, 198.0], [115.481201, 75.0], [116.943001, 71.0], [121.029701, 287.0], [123.009102, 89.0], [123.033897, 76.0], [125.024597, 187.0], [134.092102, 61.0], [135.045395, 91.0], [136.162704, 74.0], [138.378098, 69.0], [163.040497, 76.0], [165.055496, 999.0], [169.014297, 326.0], [174.956406, 242.0], [177.240707, 72.0], [179.071396, 614.0], [187.097397, 96.0], [188.101105, 87.0], [189.208893, 69.0], [205.086899, 543.0], [205.490494, 86.0], [292.265991, 75.0], [327.123901, 642.0], [328.126892, 144.0], [345.134491, 723.0], [346.138885, 110.0], [424.852203, 71.0], [477.177704, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-trans-Prostaglandin D2 (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230621_PGH2_ox:scan:2773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338272", "EXTRACTSCAN": "16733", "SCANS": "16733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yr-4495000000-6d8f7c1aba1dc3216f17"}, "peaks": [[54.438202, 199.0], [57.701698, 200.0], [72.631401, 180.0], [74.435204, 205.0], [74.799103, 191.0], [85.549103, 203.0], [100.800301, 200.0], [115.093903, 179.0], [115.329903, 203.0], [177.679504, 207.0], [189.128601, 271.0], [199.133102, 192.0], [201.015198, 196.0], [233.118698, 358.0], [240.662598, 192.0], [245.1548, 222.0], [271.206787, 999.0], [289.217987, 403.0], [293.198914, 185.0], [315.197113, 858.0], [323.846313, 211.0], [333.208099, 397.0], [340.827515, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 88.0097 Da; putative annotation: N/A; putative formula: C2H4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:8489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338273", "EXTRACTSCAN": "16734", "SCANS": "16734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-8963000000-31d53970836018e35f6b"}, "peaks": [[51.368401, 126.0], [51.530701, 118.0], [51.770699, 95.0], [54.004902, 105.0], [59.0131, 340.0], [59.272202, 121.0], [59.654099, 127.0], [61.172501, 131.0], [66.379097, 145.0], [71.013298, 363.0], [74.3032, 123.0], [82.572304, 148.0], [83.049896, 332.0], [84.227898, 143.0], [85.028999, 222.0], [89.024101, 763.0], [91.914001, 189.0], [101.0242, 364.0], [105.018997, 208.0], [109.029503, 563.0], [113.024399, 222.0], [119.035004, 382.0], [121.029297, 281.0], [142.053497, 143.0], [145.029602, 153.0], [161.0457, 217.0], [163.075806, 162.0], [169.014206, 215.0], [175.039597, 195.0], [176.047501, 182.0], [187.040207, 389.0], [189.055099, 177.0], [197.015793, 162.0], [205.087097, 233.0], [211.0401, 306.0], [221.118393, 219.0], [238.965195, 175.0], [247.097305, 388.0], [265.108093, 999.0], [266.112396, 163.0], [280.154785, 143.0], [290.7659, 134.0], [297.123901, 159.0], [300.926788, 149.0], [300.998688, 212.0], [321.077301, 520.0], [324.153992, 146.0], [359.735199, 160.0], [387.144897, 273.0], [388.149414, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 61.0194 Da; putative annotation: N/A; putative formula: H4N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C3_Hilic_neg:scan:2091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338274", "EXTRACTSCAN": "16735", "SCANS": "16735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-8900000000-227035c3bef82ca86c10"}, "peaks": [[60.0173, 359.0], [71.013496, 663.0], [72.015602, 177.0], [81.039902, 208.0], [85.0336, 128.0], [87.005501, 43.0], [88.040199, 999.0], [89.024002, 786.0], [90.027199, 307.0], [96.014503, 181.0], [101.026001, 605.0], [102.028999, 374.0], [113.019501, 320.0], [113.027901, 74.0], [119.033798, 758.0], [120.023003, 101.0], [127.005997, 157.0], [141.019394, 220.0], [145.048599, 279.0], [166.046494, 179.0], [166.059204, 179.0], [170.042496, 241.0], [174.022995, 61.0], [180.052307, 248.0], [196.048798, 130.0], [261.094208, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 304.168 Da; putative annotation: N/A; putative formula: C19H28O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ94_neg_1:scan:2349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338275", "EXTRACTSCAN": "16736", "SCANS": "16736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mk-9811300000-65d7fe64999c2b2abc3e"}, "peaks": [[57.033699, 372.0], [59.012901, 789.0], [71.012802, 290.0], [71.049301, 204.0], [72.992104, 498.0], [73.028397, 497.0], [75.008003, 286.0], [79.956398, 224.0], [80.964302, 202.0], [85.028503, 347.0], [87.007698, 453.0], [87.044098, 257.0], [95.0495, 263.0], [96.959198, 532.0], [97.028503, 201.0], [97.064903, 250.0], [99.043999, 217.0], [101.023598, 206.0], [107.049103, 202.0], [109.064499, 228.0], [111.007797, 231.0], [111.044296, 169.0], [111.080803, 235.0], [113.023499, 293.0], [113.060097, 175.0], [116.927399, 597.0], [123.044296, 215.0], [123.0802, 212.0], [125.023499, 201.0], [125.059898, 170.0], [137.059494, 233.0], [139.0755, 258.0], [141.055206, 249.0], [147.081207, 202.0], [151.039398, 246.0], [167.070496, 191.0], [179.107895, 175.0], [181.0867, 172.0], [187.1129, 188.0], [189.090607, 209.0], [218.171707, 999.0], [218.198593, 253.0], [303.126312, 195.0], [303.161804, 301.0], [333.170288, 174.0], [391.218292, 219.0], [453.162811, 246.0], [453.227112, 246.0], [497.153412, 670.0], [497.21579, 810.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 147.0401 Da; putative annotation: N/A; putative formula: C3HN9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:6499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338276", "EXTRACTSCAN": "16737", "SCANS": "16737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-1a32a734a20fdb4eae48"}, "peaks": [[57.033901, 31.0], [59.013199, 45.0], [60.134602, 11.0], [71.013298, 35.0], [75.008202, 35.0], [75.732697, 12.0], [85.029099, 136.0], [87.216599, 11.0], [89.0242, 29.0], [89.534798, 10.0], [90.579498, 12.0], [90.614098, 13.0], [91.912697, 25.0], [91.915199, 12.0], [91.933197, 11.0], [92.050201, 16.0], [99.008598, 47.0], [99.229202, 13.0], [106.2472, 10.0], [107.849998, 13.0], [109.029602, 13.0], [109.978302, 13.0], [119.050201, 360.0], [119.054298, 24.0], [120.053703, 46.0], [129.019302, 167.0], [135.045303, 53.0], [136.040405, 148.0], [145.867203, 13.0], [148.521606, 12.0], [159.029694, 34.0], [161.024399, 78.0], [163.030502, 14.0], [163.031799, 14.0], [163.039993, 999.0], [164.043503, 211.0], [165.046204, 14.0], [173.314102, 14.0], [177.040497, 87.0], [179.035294, 20.0], [181.050507, 26.0], [181.697296, 14.0], [195.050995, 304.0], [195.059601, 22.0], [196.054596, 41.0], [233.009705, 22.0], [303.071198, 14.0], [312.016602, 14.0], [341.087585, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 142.0115 Da; putative annotation: N/A; putative formula: C5H7N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338277", "EXTRACTSCAN": "16738", "SCANS": "16738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fss-3900000000-941212bca513b1c738e6"}, "peaks": [[71.012604, 375.0], [72.991898, 216.0], [78.957901, 65.0], [85.028397, 261.0], [87.007599, 285.0], [89.023201, 973.0], [96.044403, 551.0], [99.0075, 137.0], [101.023399, 458.0], [103.002602, 363.0], [111.007599, 184.0], [112.986603, 66.0], [113.023201, 298.0], [115.002701, 302.0], [115.039001, 60.0], [119.033798, 440.0], [128.033798, 124.0], [128.958206, 71.0], [129.018295, 208.0], [131.033707, 133.0], [133.013306, 999.0], [139.005798, 138.0], [140.0103, 49.0], [141.018097, 135.0], [142.013504, 308.0], [142.997192, 122.0], [143.0336, 146.0], [145.012695, 168.0], [149.044495, 234.0], [158.044907, 263.0], [159.029099, 190.0], [161.008499, 225.0], [161.044998, 71.0], [170.969803, 47.0], [171.945908, 166.0], [179.055405, 393.0], [182.969406, 146.0], [191.0186, 269.0], [202.035995, 215.0], [252.960602, 69.0], [263.05719, 128.0], [292.913788, 50.0], [292.954895, 45.0], [311.098206, 174.0], [335.040588, 53.0], [338.894287, 51.0], [341.110596, 282.0], [348.924011, 47.0], [378.918701, 47.0], [483.120209, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 76.019 Da; putative annotation: N/A; putative formula: CH5N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P81:scan:24757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338278", "EXTRACTSCAN": "16739", "SCANS": "16739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l2-0096400000-0f3670ec05fee6a83afb"}, "peaks": [[217.161407, 548.0], [277.147186, 653.0], [297.142303, 959.0], [298.156708, 685.0], [315.159607, 564.0], [357.165009, 185.0], [357.174011, 387.0], [371.204407, 105.0], [373.60849, 81.0], [390.302795, 500.0], [391.245087, 81.0], [433.191406, 999.0], [433.313812, 234.0], [433.333588, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 164.0556 Da; putative annotation: N/A; putative formula: C4H12N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_1:scan:1462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338279", "EXTRACTSCAN": "16740", "SCANS": "16740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-b39439ce0cc75db74001"}, "peaks": [[59.009998, 58.0], [62.027802, 22.0], [66.195099, 27.0], [71.009499, 42.0], [73.580704, 23.0], [85.237099, 25.0], [89.019203, 50.0], [102.9422, 33.0], [103.915001, 31.0], [116.016602, 29.0], [119.029099, 37.0], [123.002899, 313.0], [124.006203, 245.0], [125.0075, 36.0], [137.054092, 146.0], [138.025894, 322.0], [139.029007, 233.0], [139.824799, 30.0], [153.048798, 192.0], [154.052307, 137.0], [166.991699, 59.0], [182.014404, 222.0], [183.017807, 166.0], [184.018494, 41.0], [197.037399, 775.0], [198.040695, 999.0], [199.042099, 165.0], [199.933304, 305.0], [240.958405, 29.0], [290.212006, 33.0], [360.088196, 147.0], [360.996613, 32.0], [361.096191, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 131.0585 Da; putative annotation: N/A; putative formula: C5H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:3566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338280", "EXTRACTSCAN": "16741", "SCANS": "16741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9500000000-c9159fab33060ccca12a"}, "peaks": [[58.004601, 69.0], [58.005001, 173.0], [58.005501, 236.0], [58.005901, 190.0], [58.006302, 108.0], [58.0289, 108.0], [58.0294, 129.0], [58.0298, 110.0], [58.030201, 66.0], [59.012199, 213.0], [59.012699, 524.0], [59.0131, 867.0], [59.0135, 999.0], [59.014, 700.0], [59.0144, 372.0], [59.014801, 98.0], [71.012199, 187.0], [71.012802, 381.0], [71.013397, 582.0], [71.013901, 555.0], [71.014503, 346.0], [71.015099, 154.0], [72.991302, 112.0], [72.991898, 274.0], [72.9925, 452.0], [72.993103, 514.0], [72.993698, 357.0], [72.994301, 189.0], [89.0233, 68.0], [89.024101, 101.0], [89.024902, 104.0], [89.025703, 74.0], [100.037201, 73.0], [100.0382, 249.0], [100.039101, 493.0], [100.0401, 740.0], [100.041, 698.0], [100.042, 436.0], [100.0429, 190.0], [101.021698, 89.0], [101.022697, 231.0], [101.023598, 389.0], [101.024597, 449.0], [101.025597, 316.0], [101.026497, 171.0], [119.0327, 89.0], [119.033897, 192.0], [119.035202, 236.0], [119.0364, 168.0], [119.037598, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Acetylmorphine (delta mass: 82.0632 Da; putative annotation: N/A; putative formula: C3H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:9500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338281", "EXTRACTSCAN": "16742", "SCANS": "16742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1359200000-fd18a28fa16d9abfb7f6"}, "peaks": [[59.012402, 134.0], [70.176697, 13.0], [78.957802, 29.0], [79.9562, 25.0], [114.981796, 264.0], [141.015198, 103.0], [152.9944, 59.0], [221.519501, 12.0], [244.136002, 731.0], [245.140198, 24.0], [266.119507, 22.0], [325.183197, 10.0], [326.139313, 999.0], [326.184814, 96.0], [327.142303, 45.0], [372.226807, 99.0], [408.204315, 291.0], [408.298096, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 664.3207 Da; putative annotation: N/A; putative formula: C33H48N2O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3033:scan:295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338282", "EXTRACTSCAN": "16743", "SCANS": "16743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0159000000-c62c755196e104366e7e"}, "peaks": [[122.037201, 27.0], [123.044403, 93.0], [137.059006, 20.0], [207.101807, 32.0], [243.102097, 583.0], [244.104507, 24.0], [331.155212, 999.0], [332.157806, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 249.0857 Da; putative annotation: N/A; putative formula: C10H11N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338283", "EXTRACTSCAN": "16744", "SCANS": "16744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-2933000000-39657858e2fa52cc1181"}, "peaks": [[50.804001, 62.0], [54.301701, 58.0], [55.000198, 66.0], [63.1759, 69.0], [65.083801, 71.0], [73.038498, 64.0], [74.168297, 68.0], [89.024002, 93.0], [99.800797, 72.0], [111.710999, 66.0], [112.973396, 86.0], [113.024597, 117.0], [119.034897, 144.0], [135.960007, 79.0], [142.050797, 87.0], [161.044907, 166.0], [167.9422, 91.0], [179.055801, 999.0], [193.095901, 74.0], [202.703003, 82.0], [221.067093, 312.0], [281.088409, 451.0], [310.487793, 78.0], [333.805206, 79.0], [341.108795, 297.0], [383.120087, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 275.9788 Da; putative annotation: N/A; putative formula: C5H8O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:6321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338284", "EXTRACTSCAN": "16745", "SCANS": "16745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-7900000000-5b51991bbebcceb99069"}, "peaks": [[50.8535, 33.0], [55.948299, 34.0], [56.900398, 36.0], [58.681198, 36.0], [59.013599, 124.0], [67.111603, 41.0], [71.013702, 130.0], [71.2873, 44.0], [72.992897, 174.0], [76.3507, 45.0], [78.918701, 466.0], [80.783501, 50.0], [81.502502, 45.0], [85.029297, 292.0], [89.0243, 116.0], [95.013702, 115.0], [103.003601, 134.0], [113.0243, 999.0], [131.034897, 75.0], [169.065796, 252.0], [175.025604, 105.0], [193.035202, 676.0], [234.794205, 45.0], [429.708496, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 276.1723 Da; putative annotation: N/A; putative formula: C17H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_Top10_NEG:scan:1367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338285", "EXTRACTSCAN": "16746", "SCANS": "16746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9600000000-dadcc431cbfa02e92c6c"}, "peaks": [[57.0336, 162.0], [57.034, 237.0], [57.034401, 216.0], [57.034801, 131.0], [59.013302, 163.0], [71.012497, 313.0], [71.0131, 542.0], [71.013603, 714.0], [71.014198, 567.0], [71.014801, 331.0], [72.9916, 249.0], [72.992104, 480.0], [72.992699, 708.0], [72.993301, 651.0], [72.993896, 399.0], [72.994499, 168.0], [75.008301, 140.0], [85.027802, 220.0], [85.028603, 417.0], [85.029297, 602.0], [85.030098, 531.0], [85.0308, 322.0], [85.031601, 131.0], [87.008499, 142.0], [87.0093, 131.0], [96.958099, 141.0], [96.959, 267.0], [96.9599, 388.0], [96.9608, 347.0], [96.9617, 210.0], [99.008598, 188.0], [99.009598, 187.0], [103.003601, 169.0], [103.004601, 156.0], [113.022102, 372.0], [113.023201, 697.0], [113.0243, 999.0], [113.025497, 879.0], [113.026604, 537.0], [113.027802, 222.0], [145.122192, 138.0], [145.123901, 175.0], [175.024994, 174.0], [175.027206, 140.0], [193.029495, 183.0], [193.031998, 387.0], [193.0345, 598.0], [193.037094, 582.0], [193.039597, 372.0], [193.042206, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 146.0739 Da; putative annotation: N/A; putative formula: C3H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338286", "EXTRACTSCAN": "16747", "SCANS": "16747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-6900000000-72f189dab33b2af5198e"}, "peaks": [[57.0336, 208.0], [59.012901, 999.0], [69.033203, 202.0], [71.0131, 360.0], [72.992203, 853.0], [73.028503, 984.0], [75.007797, 404.0], [83.049103, 280.0], [85.028503, 622.0], [87.007797, 570.0], [87.044098, 243.0], [97.028603, 671.0], [99.008102, 320.0], [99.044296, 415.0], [101.023598, 383.0], [107.0494, 214.0], [109.028603, 416.0], [109.064499, 270.0], [111.007896, 337.0], [111.044502, 395.0], [113.023598, 405.0], [115.920197, 256.0], [123.044403, 589.0], [125.060204, 258.0], [125.872398, 216.0], [129.018204, 273.0], [135.044403, 254.0], [137.060104, 293.0], [139.039703, 418.0], [139.075699, 238.0], [143.034103, 203.0], [151.039398, 276.0], [151.076096, 301.0], [160.8414, 380.0], [161.097, 202.0], [162.838806, 378.0], [163.076599, 307.0], [165.055298, 217.0], [167.070496, 294.0], [175.076004, 225.0], [177.054794, 250.0], [177.090393, 213.0], [179.071594, 201.0], [189.0914, 239.0], [191.108505, 226.0], [193.085297, 240.0], [225.748001, 272.0], [225.770798, 228.0], [451.159698, 236.0], [487.189087, 627.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 306.1476 Da; putative annotation: N/A; putative formula: C18H26S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338287", "EXTRACTSCAN": "16748", "SCANS": "16748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-8910100000-4ae94ac0e0ed03631ae6"}, "peaks": [[55.018101, 238.0], [57.0336, 322.0], [59.012901, 861.0], [69.033501, 244.0], [71.013, 412.0], [72.992302, 999.0], [73.028702, 943.0], [75.007797, 694.0], [81.0336, 251.0], [83.013, 283.0], [83.049599, 236.0], [85.028503, 576.0], [87.007698, 690.0], [87.044296, 380.0], [97.028603, 736.0], [99.007599, 237.0], [99.044197, 479.0], [101.023598, 491.0], [107.049301, 274.0], [109.028999, 401.0], [109.064598, 337.0], [111.044296, 255.0], [113.023102, 433.0], [113.059998, 317.0], [116.927399, 283.0], [123.044098, 527.0], [125.023102, 342.0], [125.0597, 346.0], [126.904198, 492.0], [127.039299, 425.0], [135.044693, 289.0], [137.059998, 407.0], [139.075699, 283.0], [151.075104, 283.0], [153.054993, 293.0], [155.070404, 267.0], [160.841705, 416.0], [162.838303, 361.0], [165.055099, 276.0], [175.074799, 232.0], [177.053299, 255.0], [177.090393, 239.0], [193.0867, 242.0], [205.086395, 320.0], [215.1082, 332.0], [222.278, 717.0], [229.084595, 254.0], [305.137909, 270.0], [421.194092, 250.0], [499.174713, 857.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 112.9891 Da; putative annotation: N/A; putative formula: CN5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:3935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338288", "EXTRACTSCAN": "16749", "SCANS": "16749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i0-7940000000-208e3646d861ebf9e6bf"}, "peaks": [[57.0331, 30.0], [59.012402, 493.0], [71.012299, 60.0], [74.005501, 28.0], [74.023102, 45.0], [75.007202, 187.0], [76.978401, 125.0], [78.957397, 37.0], [85.027901, 307.0], [87.007103, 58.0], [88.038902, 20.0], [89.022697, 50.0], [91.0205, 44.0], [95.012199, 108.0], [96.968102, 31.0], [99.007103, 175.0], [100.038696, 58.0], [101.022102, 26.0], [103.002197, 74.0], [111.006599, 25.0], [112.038696, 37.0], [113.022697, 999.0], [115.001701, 24.0], [116.926804, 23.0], [117.017601, 87.0], [124.005699, 87.0], [128.0336, 223.0], [129.017899, 42.0], [130.085495, 42.0], [157.012207, 48.0], [173.985703, 37.0], [175.022995, 295.0], [203.970001, 30.0], [206.011002, 163.0], [208.059601, 28.0], [209.907898, 27.0], [220.062897, 21.0], [227.919601, 22.0], [227.970505, 37.0], [228.016495, 19.0], [234.999695, 27.0], [243.994598, 31.0], [244.128601, 21.0], [253.010803, 498.0], [253.082108, 42.0], [287.985687, 28.0], [288.018005, 20.0], [288.075714, 29.0], [288.105988, 72.0], [288.153809, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 666.2212 Da; putative annotation: N/A; putative formula: C30H50O6S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:5507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338289", "EXTRACTSCAN": "16750", "SCANS": "16750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-5902010000-94de73b4fcb34066d46a"}, "peaks": [[59.013302, 79.0], [65.039001, 27.0], [71.013397, 186.0], [72.9925, 36.0], [81.034103, 41.0], [83.049797, 126.0], [85.029297, 48.0], [87.008499, 31.0], [89.0242, 171.0], [93.034401, 999.0], [95.013603, 37.0], [101.024498, 113.0], [109.029404, 237.0], [111.045197, 467.0], [113.0243, 78.0], [119.035004, 52.0], [137.024399, 873.0], [143.034393, 12.0], [155.035095, 840.0], [161.045303, 29.0], [179.056198, 124.0], [221.066803, 61.0], [305.996613, 11.0], [323.098114, 12.0], [335.098389, 730.0], [341.108307, 19.0], [443.785614, 11.0], [503.161713, 430.0], [839.259827, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:3072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338290", "EXTRACTSCAN": "16751", "SCANS": "16751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0009000000-92378533db87366d8a63"}, "peaks": [[59.012199, 124.0], [266.155487, 11.0], [271.040985, 10.0], [284.048004, 19.0], [299.071198, 10.0], [308.164612, 21.0], [310.144806, 155.0], [324.160614, 70.0], [328.110809, 903.0], [329.118103, 12.0], [346.121185, 59.0], [388.131989, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 236.0797 Da; putative annotation: N/A; putative formula: C11H12N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338291", "EXTRACTSCAN": "16752", "SCANS": "16752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0921100000-358559a70ad2d74ed2e9"}, "peaks": [[56.184299, 13.0], [57.336498, 14.0], [71.410599, 12.0], [74.769402, 12.0], [79.261703, 12.0], [81.508904, 13.0], [82.7444, 12.0], [87.514801, 14.0], [108.596199, 12.0], [133.027802, 18.0], [135.044098, 634.0], [148.955795, 39.0], [161.0233, 354.0], [161.060104, 17.0], [167.492203, 16.0], [174.956497, 18.0], [179.034103, 999.0], [202.862, 15.0], [209.423294, 15.0], [235.061401, 39.0], [250.919006, 22.0], [253.071701, 354.0], [278.914886, 101.0], [343.591797, 15.0], [371.094696, 342.0], [385.074097, 14.0], [415.103912, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 201.1004 Da; putative annotation: N/A; putative formula: C9H15NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338292", "EXTRACTSCAN": "16753", "SCANS": "16753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h4x-9712000000-1fe4ed4c0a082cccd490"}, "peaks": [[57.296001, 121.0], [58.029099, 207.0], [59.012798, 387.0], [71.012703, 431.0], [72.992104, 308.0], [73.028603, 244.0], [75.007599, 347.0], [82.028503, 116.0], [83.012497, 153.0], [83.165497, 122.0], [85.028397, 563.0], [87.007797, 306.0], [89.023598, 142.0], [90.728104, 128.0], [96.959297, 182.0], [100.039398, 438.0], [101.023499, 194.0], [102.054802, 153.0], [103.919296, 156.0], [112.039299, 502.0], [113.023499, 284.0], [126.055, 328.0], [127.038399, 239.0], [127.869598, 160.0], [128.034805, 203.0], [154.050003, 352.0], [177.075302, 172.0], [218.102402, 253.0], [222.6297, 245.0], [242.082199, 146.0], [318.107513, 148.0], [394.129791, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 147.0319 Da; putative annotation: N/A; putative formula: C8H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:1296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338293", "EXTRACTSCAN": "16754", "SCANS": "16754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kj-7901000000-ed977f05a6dba088ae12"}, "peaks": [[59.012299, 432.0], [60.286999, 85.0], [63.009602, 89.0], [71.0121, 223.0], [72.9916, 306.0], [73.028, 136.0], [75.007202, 145.0], [85.028099, 278.0], [87.007103, 282.0], [87.966904, 96.0], [89.022598, 159.0], [90.506104, 90.0], [103.002602, 194.0], [113.023003, 397.0], [115.085701, 100.0], [146.023499, 999.0], [164.034302, 608.0], [164.071304, 112.0], [176.035004, 310.0], [193.034195, 185.0], [274.252991, 89.0], [340.067688, 436.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 115.9439 Da; putative annotation: N/A; putative formula: H-2N4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA1_1_C18neg:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338294", "EXTRACTSCAN": "16755", "SCANS": "16755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002v-9700000000-b49bcb874d671e2b950a"}, "peaks": [[59.012402, 189.0], [61.008801, 50.0], [61.9869, 41.0], [71.012398, 108.0], [72.9916, 42.0], [75.007202, 155.0], [78.957497, 284.0], [80.963799, 36.0], [83.012398, 33.0], [85.028, 123.0], [87.001801, 30.0], [87.007202, 621.0], [88.039101, 38.0], [89.022797, 181.0], [92.926498, 610.0], [94.923599, 453.0], [96.920898, 82.0], [96.958603, 999.0], [96.967598, 99.0], [97.028198, 37.0], [98.059502, 117.0], [98.954399, 46.0], [99.007301, 58.0], [100.038902, 50.0], [101.0037, 34.0], [101.022797, 74.0], [111.018501, 99.0], [113.022797, 42.0], [118.940697, 51.0], [124.005997, 59.0], [127.050201, 32.0], [129.018005, 43.0], [131.033707, 77.0], [132.028702, 62.0], [135.028503, 344.0], [138.969299, 590.0], [145.096695, 31.0], [147.045807, 48.0], [154.061096, 53.0], [161.025101, 97.0], [161.044403, 229.0], [170.044998, 55.0], [176.899002, 77.0], [179.055206, 652.0], [180.059006, 36.0], [180.980606, 121.0], [191.055099, 139.0], [195.050903, 84.0], [198.990997, 440.0], [279.053314, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 89.0112 Da; putative annotation: N/A; putative formula: C2H3NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338295", "EXTRACTSCAN": "16756", "SCANS": "16756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9700000000-945729cff140f8e948c0"}, "peaks": [[54.458, 32.0], [56.944199, 33.0], [58.311001, 35.0], [59.012901, 47.0], [68.148804, 39.0], [73.028702, 137.0], [74.024002, 103.0], [75.008102, 55.0], [83.738602, 40.0], [85.0289, 461.0], [87.008202, 86.0], [88.003502, 166.0], [88.946503, 39.0], [88.987503, 649.0], [89.023903, 411.0], [91.914001, 79.0], [93.034103, 210.0], [96.009003, 42.0], [96.045097, 661.0], [96.887398, 38.0], [96.9599, 52.0], [97.029198, 119.0], [97.048599, 66.0], [99.008301, 75.0], [101.624298, 43.0], [102.055702, 294.0], [105.018997, 89.0], [108.054199, 41.0], [111.044899, 242.0], [115.003601, 76.0], [128.035095, 94.0], [129.019196, 189.0], [130.087097, 51.0], [137.024094, 112.0], [140.035507, 74.0], [142.014496, 70.0], [146.045502, 50.0], [155.034897, 121.0], [158.0457, 110.0], [160.666199, 43.0], [165.040207, 56.0], [173.045303, 999.0], [173.056793, 49.0], [174.048706, 81.0], [174.076904, 159.0], [213.573593, 39.0], [218.895294, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 466.1014 Da; putative annotation: N/A; putative formula: C16H26N4O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28RM_BESC-307-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1025:scan:1040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338296", "EXTRACTSCAN": "16757", "SCANS": "16757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-7250900000-fd78daba0ad301b49d93"}, "peaks": [[96.960098, 808.0], [101.024498, 11.0], [138.970795, 129.0], [150.970703, 17.0], [152.011597, 38.0], [164.986298, 12.0], [167.035095, 42.0], [168.981201, 11.0], [180.9814, 12.0], [202.078796, 86.0], [222.991806, 30.0], [241.002396, 443.0], [409.044403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Gln (delta mass: 71.985 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:3169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338297", "EXTRACTSCAN": "16758", "SCANS": "16758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-0960000000-f22564ad5669f23f418b"}, "peaks": [[83.0597, 53.0], [84.0439, 59.0], [108.713898, 54.0], [109.0392, 65.0], [115.002296, 97.0], [127.050003, 642.0], [128.033798, 92.0], [129.102005, 684.0], [130.086105, 123.0], [139.038101, 76.0], [139.086105, 109.0], [140.070007, 103.0], [145.060898, 335.0], [148.9897, 84.0], [150.441895, 58.0], [166.751694, 61.0], [196.144699, 999.0], [200.060699, 80.0], [201.119797, 60.0], [214.155502, 164.0], [222.124298, 191.0], [224.139999, 68.0], [240.135193, 439.0], [258.145905, 953.0], [268.130615, 168.0], [286.141205, 422.0], [330.067688, 116.0], [330.129395, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 143.2287 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta35_3HRS_C_LIPID_167_NEG_19Apr16_Legolas_HSS-T3_A925:scan:1984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338298", "EXTRACTSCAN": "16759", "SCANS": "16759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0690000000-b0612606a081d5e94da4"}, "peaks": [[135.014694, 999.0], [176.080994, 367.0], [180.152802, 128.0], [190.143494, 95.0], [218.087601, 255.0], [219.251602, 375.0], [220.130096, 611.0], [234.268997, 435.0], [235.254395, 540.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 471.3717 Da; putative annotation: N/A; putative formula: C30H49NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "650.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F6:scan:2294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338299", "EXTRACTSCAN": "16760", "SCANS": "16760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-9400010000-e17de221b55ac9b72acf"}, "peaks": [[58.7635, 129.0], [59.0131, 540.0], [65.530502, 151.0], [65.579399, 157.0], [71.013298, 409.0], [89.0243, 999.0], [101.024696, 182.0], [115.469704, 186.0], [119.035202, 338.0], [145.627701, 164.0], [173.241898, 163.0], [179.055695, 210.0], [210.386398, 163.0], [361.984314, 179.0], [478.065491, 193.0], [503.817688, 221.0], [504.905792, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:CE000299 Glutamine (delta mass: 136.0525 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060084:scan:1073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338300", "EXTRACTSCAN": "16761", "SCANS": "16761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-ef5f3697ec1327947fd4"}, "peaks": [[109.040802, 21.0], [127.0513, 123.0], [128.035294, 26.0], [131.481903, 11.0], [131.4879, 12.0], [131.494705, 14.0], [131.503403, 31.0], [131.509201, 12.0], [131.512497, 14.0], [131.519104, 16.0], [131.5271, 15.0], [131.531799, 12.0], [145.061798, 999.0], [146.064896, 14.0], [263.103394, 237.0], [264.107391, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Austdiol (delta mass: 90.0319 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060101:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338301", "EXTRACTSCAN": "16762", "SCANS": "16762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0290000000-20ba7dac3d541f5ef976"}, "peaks": [[75.8041, 11.0], [93.877602, 11.0], [104.255997, 11.0], [109.809601, 12.0], [118.786697, 14.0], [121.9776, 12.0], [124.375099, 12.0], [126.085197, 11.0], [131.430695, 17.0], [131.442093, 12.0], [131.451996, 24.0], [131.463699, 24.0], [131.469803, 16.0], [131.4758, 22.0], [131.486893, 23.0], [131.500397, 41.0], [131.506897, 12.0], [131.509003, 14.0], [131.619995, 14.0], [131.751297, 14.0], [138.294098, 14.0], [154.467407, 10.0], [156.9534, 11.0], [163.039993, 70.0], [178.761597, 11.0], [182.205597, 11.0], [183.523499, 11.0], [185.676697, 12.0], [192.8759, 12.0], [205.050598, 128.0], [217.050705, 26.0], [233.111404, 11.0], [235.061005, 999.0], [265.071594, 572.0], [269.951508, 14.0], [276.598694, 13.0], [279.8797, 11.0], [295.082397, 20.0], [307.045807, 13.0], [307.081604, 59.0], [316.295898, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 134.0371 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_54_T10_NEG:scan:3721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338302", "EXTRACTSCAN": "16763", "SCANS": "16763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9800000000-c00ddb3405ed20caeb5d"}, "peaks": [[59.012901, 61.0], [59.013302, 80.0], [59.013802, 75.0], [71.012199, 223.0], [71.012802, 417.0], [71.013298, 592.0], [71.013901, 519.0], [71.014503, 319.0], [71.014999, 137.0], [72.9916, 166.0], [72.992104, 316.0], [72.992699, 461.0], [72.993301, 417.0], [72.993896, 253.0], [72.994499, 101.0], [85.027702, 215.0], [85.028397, 431.0], [85.029099, 648.0], [85.0299, 592.0], [85.030602, 362.0], [85.031403, 155.0], [95.013901, 60.0], [99.009102, 62.0], [103.002403, 73.0], [103.003403, 98.0], [103.004402, 96.0], [103.005402, 68.0], [113.0205, 66.0], [113.021599, 299.0], [113.022797, 641.0], [113.023903, 999.0], [113.025002, 980.0], [113.026199, 625.0], [113.027298, 290.0], [113.028397, 88.0], [133.013901, 87.0], [133.015396, 101.0], [133.0168, 83.0], [175.022003, 70.0], [175.0242, 87.0], [175.026398, 73.0], [193.031204, 159.0], [193.033798, 280.0], [193.036301, 350.0], [193.038895, 256.0], [193.041397, 139.0], [266.147614, 64.0], [266.151703, 74.0], [266.155792, 60.0], [281.274506, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 580.3421 Da; putative annotation: N/A; putative formula: C29H44N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_GE12_01_8435:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338303", "EXTRACTSCAN": "16764", "SCANS": "16764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-0400109000-d402387043b678428550"}, "peaks": [[85.026802, 56.0], [91.653702, 28.0], [95.008003, 58.0], [101.0242, 178.0], [113.022499, 106.0], [128.044205, 28.0], [137.023407, 52.0], [159.026001, 157.0], [161.044296, 521.0], [167.075195, 36.0], [175.037094, 47.0], [205.027893, 29.0], [263.069, 63.0], [273.098206, 53.0], [314.761597, 13.0], [322.96579, 21.0], [333.48349, 36.0], [334.138489, 48.0], [345.242706, 26.0], [350.430908, 14.0], [366.192413, 21.0], [369.05481, 32.0], [379.040405, 14.0], [471.2836, 26.0], [483.268799, 35.0], [489.287415, 73.0], [490.104004, 24.0], [497.288513, 184.0], [497.328888, 95.0], [515.27948, 20.0], [555.782227, 29.0], [571.238586, 53.0], [627.31427, 25.0], [645.347595, 62.0], [646.331787, 32.0], [651.341919, 126.0], [659.344971, 999.0], [660.336121, 73.0], [664.134521, 33.0], [675.910583, 21.0], [676.271118, 18.0], [677.348999, 451.0], [677.413391, 23.0], [678.353516, 62.0], [695.367126, 376.0], [695.422974, 106.0], [696.353821, 34.0], [741.385925, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 214.0527 Da; putative annotation: N/A; putative formula: C7H10N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N8_neg_1:scan:1113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338304", "EXTRACTSCAN": "16765", "SCANS": "16765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3519100000-d0e613105416ffe28507"}, "peaks": [[52.489399, 62.0], [59.012798, 94.0], [69.137299, 67.0], [71.012703, 101.0], [77.626503, 59.0], [79.956596, 69.0], [87.007599, 98.0], [90.8218, 68.0], [96.958702, 85.0], [97.028397, 94.0], [101.014801, 72.0], [101.022499, 106.0], [104.752701, 72.0], [113.023499, 232.0], [113.749802, 61.0], [117.897202, 67.0], [126.904297, 153.0], [143.034393, 543.0], [156.172302, 56.0], [218.936798, 237.0], [218.962204, 150.0], [271.875488, 70.0], [303.150787, 88.0], [359.030304, 323.0], [361.028198, 334.0], [395.004791, 361.0], [397.004913, 999.0], [432.98111, 182.0], [433.194214, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 142.0237 Da; putative annotation: N/A; putative formula: C2H2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:5982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338305", "EXTRACTSCAN": "16766", "SCANS": "16766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9710004000-ffda8926eb234e9bcce5"}, "peaks": [[58.005199, 58.0], [59.013199, 999.0], [61.204399, 62.0], [67.142097, 70.0], [70.523201, 69.0], [71.013298, 831.0], [72.992401, 89.0], [85.029198, 96.0], [87.008499, 271.0], [89.024002, 592.0], [97.952599, 64.0], [101.0242, 617.0], [113.024498, 382.0], [119.035004, 87.0], [125.023598, 148.0], [141.016907, 469.0], [141.403107, 64.0], [141.996704, 56.0], [143.035202, 103.0], [153.016495, 307.0], [161.045197, 84.0], [165.017303, 136.0], [174.236099, 66.0], [179.055206, 91.0], [193.479004, 61.0], [221.066406, 127.0], [243.048096, 257.0], [251.980194, 66.0], [258.102692, 72.0], [383.122314, 139.0], [405.101898, 125.0], [565.8078, 75.0], [615.037415, 68.0], [665.215881, 667.0], [687.194214, 929.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methyl-3-(trifluoromethyl)benzoic acid (delta mass: 105.9654 Da; putative annotation: N/A; putative formula: C2H5O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3B_neg:scan:5926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338306", "EXTRACTSCAN": "16767", "SCANS": "16767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-2390000000-b17be0816b0dc06a67a3"}, "peaks": [[58.8242, 44.0], [67.8657, 43.0], [68.767403, 43.0], [68.994598, 63.0], [84.9897, 524.0], [86.987701, 70.0], [92.994904, 48.0], [104.952599, 204.0], [105.4011, 42.0], [108.989601, 54.0], [112.984703, 218.0], [115.9188, 57.0], [116.927902, 42.0], [118.992996, 45.0], [119.161102, 40.0], [132.989594, 46.0], [154.991394, 59.0], [173.977905, 126.0], [176.996399, 78.0], [178.992294, 73.0], [192.989197, 63.0], [202.992706, 101.0], [204.966705, 55.0], [204.988998, 999.0], [214.993805, 51.0], [216.9888, 116.0], [218.988297, 65.0], [220.983902, 68.0], [221.365707, 121.0], [221.389694, 87.0], [222.981003, 78.0], [224.995697, 275.0], [226.991699, 46.0], [240.990097, 152.0], [242.986694, 232.0], [244.983704, 150.0], [250.994003, 58.0], [266.987701, 49.0], [268.985504, 131.0], [270.983185, 149.0], [288.98999, 137.0], [290.986298, 314.0], [303.29071, 47.0], [308.980896, 196.0], [309.172302, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 644.2884 Da; putative annotation: N/A; putative formula: C40H40N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338307", "EXTRACTSCAN": "16768", "SCANS": "16768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-9500000300-b6bafb581ab4fc57aed9"}, "peaks": [[54.505199, 171.0], [59.012901, 823.0], [69.472603, 233.0], [71.0131, 579.0], [74.360603, 161.0], [74.606201, 160.0], [85.028603, 197.0], [85.226799, 145.0], [89.023804, 395.0], [101.0242, 652.0], [115.806999, 175.0], [120.662804, 213.0], [127.661499, 212.0], [151.065094, 183.0], [179.055893, 423.0], [260.973206, 207.0], [387.783203, 226.0], [400.243286, 246.0], [668.820618, 205.0], [744.396179, 242.0], [777.341919, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 82.0418 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338308", "EXTRACTSCAN": "16769", "SCANS": "16769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9860000000-06da8f4b792b6718780c"}, "peaks": [[57.033501, 233.0], [59.012798, 291.0], [71.012802, 116.0], [72.991997, 101.0], [73.028397, 149.0], [83.049202, 126.0], [85.028503, 175.0], [87.007698, 999.0], [87.043999, 47.0], [89.023201, 43.0], [95.049103, 81.0], [97.064796, 200.0], [99.044098, 363.0], [101.023201, 54.0], [103.002296, 79.0], [109.064796, 80.0], [111.043999, 170.0], [111.080704, 101.0], [113.023201, 73.0], [113.0597, 97.0], [115.038498, 50.0], [125.060799, 45.0], [125.096001, 87.0], [127.0392, 198.0], [127.075203, 69.0], [129.054901, 53.0], [135.080399, 66.0], [137.059601, 65.0], [141.054901, 58.0], [145.049606, 74.0], [153.054794, 54.0], [153.091202, 249.0], [155.070908, 102.0], [157.050095, 64.0], [157.086807, 46.0], [161.044601, 201.0], [171.065994, 108.0], [171.1017, 132.0], [197.082108, 228.0], [199.061096, 103.0], [199.096497, 41.0], [201.075607, 117.0], [215.091797, 220.0], [220.845093, 252.0], [222.842102, 437.0], [223.433105, 54.0], [241.072296, 113.0], [241.107498, 79.0], [259.082092, 564.0], [259.118103, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 4.3911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S087:scan:3697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338309", "EXTRACTSCAN": "16770", "SCANS": "16770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0419000000-855ab79285f3be438dda"}, "peaks": [[101.023804, 97.0], [111.082001, 91.0], [128.036102, 44.0], [131.035797, 22.0], [142.047302, 46.0], [151.048401, 24.0], [161.0513, 98.0], [165.040695, 74.0], [168.081207, 469.0], [173.081604, 101.0], [179.0578, 308.0], [192.012802, 53.0], [201.023605, 109.0], [211.052002, 84.0], [211.999298, 28.0], [230.908493, 29.0], [282.057892, 129.0], [295.085388, 33.0], [300.085205, 133.0], [308.075806, 101.0], [317.087799, 103.0], [340.089386, 214.0], [341.086609, 107.0], [341.110596, 999.0], [342.015106, 213.0], [342.114014, 444.0], [343.114685, 143.0], [345.026398, 107.0], [345.220612, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 322.1331 Da; putative annotation: N/A; putative formula: C20H14N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:5928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338310", "EXTRACTSCAN": "16771", "SCANS": "16771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1900200000-dc088a3a0ca42fa5f486"}, "peaks": [[50.5742, 27.0], [52.608601, 29.0], [59.012299, 83.0], [62.751701, 30.0], [64.405502, 28.0], [65.0644, 34.0], [69.617104, 34.0], [72.991302, 36.0], [75.924797, 34.0], [83.527802, 31.0], [85.027802, 37.0], [101.022903, 42.0], [113.023102, 61.0], [134.035706, 201.0], [160.015305, 194.0], [175.039093, 999.0], [193.049805, 520.0], [235.060699, 73.0], [273.744202, 36.0], [455.15799, 413.0], [473.166199, 183.0], [515.184021, 49.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLACETATE\"\" (delta mass: 129.9573 Da; putative annotation: N/A; putative formula: C2H-1N2O3P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096967_n:scan:613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338311", "EXTRACTSCAN": "16772", "SCANS": "16772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-3790000000-8d143c75b31542a86a2d"}, "peaks": [[50.456299, 70.0], [51.124599, 85.0], [56.671398, 81.0], [71.8284, 87.0], [74.331001, 91.0], [75.9842, 96.0], [76.187599, 87.0], [79.262299, 99.0], [91.102203, 91.0], [91.670601, 109.0], [108.021103, 108.0], [110.986603, 97.0], [123.043503, 168.0], [147.633499, 85.0], [152.011093, 154.0], [161.080795, 142.0], [167.033905, 999.0], [194.959702, 102.0], [202.202805, 101.0], [216.503403, 94.0], [229.107498, 131.0], [268.99881, 528.0], [281.969513, 145.0], [296.992401, 560.0], [297.100403, 371.0], [297.241699, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 702.7743 Da; putative annotation: N/A; putative formula: C48H98N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1403.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:SA-1:scan:3940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338312", "EXTRACTSCAN": "16773", "SCANS": "16773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0091101200-410fac223679a1f76a43"}, "peaks": [[253.217499, 198.0], [254.220993, 44.0], [255.233093, 107.0], [281.248993, 999.0], [281.258087, 20.0], [282.251587, 167.0], [283.264008, 27.0], [290.088593, 45.0], [319.566315, 20.0], [324.785797, 21.0], [382.15799, 20.0], [389.2099, 77.0], [390.213409, 47.0], [391.225006, 57.0], [392.227997, 26.0], [407.219788, 50.0], [417.23999, 60.0], [418.27359, 25.0], [435.251587, 23.0], [436.284302, 56.0], [483.295502, 21.0], [639.440125, 24.0], [645.449524, 26.0], [671.464417, 48.0], [672.469482, 63.0], [673.477112, 45.0], [674.486816, 39.0], [698.841492, 26.0], [698.871216, 34.0], [700.530396, 314.0], [701.531677, 36.0], [754.099121, 28.0], [1147.562744, 23.0], [1402.976074, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL VANILLATE (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_30_st2a_FR_1h_5ul_ddms2:scan:8821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338313", "EXTRACTSCAN": "16774", "SCANS": "16774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmm-7950000000-c27f254a6c985d7dcaaf"}, "peaks": [[55.360199, 76.0], [56.565201, 76.0], [57.657001, 74.0], [59.012699, 274.0], [60.992001, 122.0], [62.152901, 95.0], [71.012802, 194.0], [72.992104, 140.0], [74.989601, 177.0], [77.742599, 75.0], [80.229202, 79.0], [85.028397, 102.0], [87.007599, 198.0], [88.986801, 260.0], [89.0233, 114.0], [91.2369, 82.0], [93.000198, 164.0], [93.033501, 298.0], [96.987602, 378.0], [99.0075, 138.0], [106.972, 94.0], [117.114304, 79.0], [117.128304, 86.0], [120.307602, 83.0], [121.028297, 234.0], [128.966797, 189.0], [129.018204, 478.0], [135.044098, 122.0], [143.315506, 81.0], [147.029007, 96.0], [149.008499, 175.0], [149.0233, 475.0], [150.9617, 578.0], [164.046799, 206.0], [165.018005, 92.0], [177.0392, 199.0], [193.013306, 345.0], [208.036896, 621.0], [213.896805, 94.0], [220.442596, 115.0], [223.027603, 999.0], [223.060699, 217.0], [223.133194, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 286.179 Da; putative annotation: N/A; putative formula: C16H30S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098399_n:scan:1350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338314", "EXTRACTSCAN": "16775", "SCANS": "16775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9600000000-3a6bd004004e4e5fffb1"}, "peaks": [[52.736599, 83.0], [54.5681, 77.0], [56.452, 79.0], [59.012501, 648.0], [63.361599, 75.0], [68.2285, 83.0], [71.012604, 456.0], [81.1334, 93.0], [85.028099, 157.0], [89.022903, 999.0], [99.007401, 272.0], [101.022903, 416.0], [113.023102, 147.0], [115.691803, 97.0], [119.033501, 167.0], [121.028198, 145.0], [125.022903, 150.0], [131.033905, 161.0], [145.085907, 152.0], [149.0448, 376.0], [153.091995, 86.0], [171.101395, 108.0], [174.954102, 104.0], [183.875397, 93.0], [199.644394, 101.0], [205.403107, 95.0], [305.86499, 102.0], [362.369385, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Citramalic acid (delta mass: 342.119 Da; putative annotation: N/A; putative formula: C22H18N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:4813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338315", "EXTRACTSCAN": "16776", "SCANS": "16776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-efa3e26ac1204a536024"}, "peaks": [[34.9688, 11.0], [36.965302, 11.0], [57.032299, 21.0], [59.010502, 32.0], [85.028099, 21.0], [101.0215, 32.0], [102.052399, 11.0], [103.0401, 11.0], [129.018906, 217.0], [146.044296, 11.0], [146.588303, 11.0], [147.025894, 999.0], [147.566605, 11.0], [148.027893, 42.0], [380.984802, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 302.0607 Da; putative annotation: N/A; putative formula: C8H18N2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:3428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338316", "EXTRACTSCAN": "16777", "SCANS": "16777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fu-4910000000-bc697cb9577e2f2de21e"}, "peaks": [[45.0, 38.0], [59.011902, 550.0], [71.015198, 152.0], [73.0271, 38.0], [83.009804, 76.0], [85.032303, 114.0], [87.007004, 76.0], [89.018898, 469.0], [97.026398, 38.0], [99.002098, 38.0], [101.021698, 152.0], [103.398697, 33.0], [111.010696, 33.0], [113.020203, 822.0], [116.967003, 38.0], [119.032501, 114.0], [126.999702, 190.0], [131.033401, 76.0], [139.019806, 38.0], [141.013702, 999.0], [143.0336, 76.0], [149.040207, 76.0], [153.0177, 76.0], [157.010605, 38.0], [159.031601, 38.0], [161.045898, 264.0], [168.987, 38.0], [171.015396, 76.0], [179.054596, 190.0], [180.991104, 38.0], [187.009201, 76.0], [195.016998, 76.0], [201.030899, 76.0], [213.037094, 76.0], [217.020706, 76.0], [225.024597, 38.0], [241.011093, 38.0], [243.039993, 38.0], [253.021606, 38.0], [261.056091, 38.0], [271.029388, 152.0], [273.04599, 152.0], [301.040985, 76.0], [315.075287, 38.0], [318.983887, 33.0], [331.058807, 38.0], [333.069214, 114.0], [361.062103, 76.0], [421.073303, 38.0], [480.968506, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 311.1453 Da; putative annotation: N/A; putative formula: C10H17N9O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:1081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338317", "EXTRACTSCAN": "16778", "SCANS": "16778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0329-7903400000-0ef12c274d16e2cb1feb"}, "peaks": [[55.018002, 28.0], [57.033501, 20.0], [59.012901, 262.0], [60.016499, 20.0], [61.987499, 35.0], [68.994904, 34.0], [71.013199, 379.0], [72.016296, 55.0], [72.9925, 13.0], [73.028603, 215.0], [75.007797, 19.0], [83.013496, 71.0], [84.016098, 14.0], [85.0289, 185.0], [86.000198, 15.0], [86.031998, 21.0], [87.008301, 12.0], [89.0242, 152.0], [94.212997, 12.0], [94.494598, 12.0], [95.013397, 23.0], [97.029404, 21.0], [99.0084, 85.0], [101.024498, 362.0], [102.027702, 69.0], [112.985901, 72.0], [113.024597, 164.0], [114.027298, 34.0], [115.7183, 13.0], [119.034897, 25.0], [125.0243, 20.0], [131.035202, 26.0], [138.542206, 13.0], [141.066498, 21.0], [148.084793, 17.0], [152.012207, 18.0], [161.046402, 22.0], [162.518097, 15.0], [165.093002, 626.0], [166.095596, 521.0], [175.097397, 32.0], [327.1474, 180.0], [328.148895, 660.0], [459.188293, 57.0], [460.188812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 35.9735 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:11246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338318", "EXTRACTSCAN": "16779", "SCANS": "16779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0140900000-9e03dc99fac1dc8cf4a2"}, "peaks": [[134.036499, 50.0], [135.046295, 27.0], [149.060303, 122.0], [263.142212, 12.0], [274.097687, 51.0], [275.103607, 17.0], [289.120087, 525.0], [290.120392, 31.0], [424.151489, 15.0], [424.172089, 31.0], [437.78949, 17.0], [439.189392, 999.0], [439.229309, 14.0], [440.191986, 92.0], [457.304199, 12.0], [460.160706, 39.0], [460.183899, 12.0], [475.186615, 79.0], [475.26059, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 192.0514 Da; putative annotation: N/A; putative formula: C5H4N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338319", "EXTRACTSCAN": "16780", "SCANS": "16780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-0b0274a854c3e85d2b94"}, "peaks": [[120.994698, 25.0], [121.031403, 19.0], [134.037796, 185.0], [134.050201, 23.0], [135.049103, 10.0], [136.050095, 27.0], [137.025299, 10.0], [146.0354, 10.0], [149.020493, 11.0], [149.028397, 18.0], [149.060303, 109.0], [150.060699, 11.0], [162.029297, 28.0], [164.032394, 28.0], [178.028107, 239.0], [179.033005, 39.0], [193.050598, 999.0], [193.086899, 17.0], [194.054398, 49.0], [223.082794, 22.0], [239.070297, 33.0], [239.086594, 13.0], [250.062698, 18.0], [251.080994, 34.0], [253.096405, 18.0], [264.088196, 19.0], [267.058594, 12.0], [267.072388, 19.0], [282.091614, 48.0], [283.053986, 49.0], [298.076813, 20.0], [298.096191, 37.0], [299.100311, 22.0], [311.059387, 43.0], [314.107086, 31.0], [326.080688, 57.0], [341.094788, 32.0], [385.096588, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Glu (delta mass: 99.047 Da; putative annotation: N/A; putative formula: C8H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338320", "EXTRACTSCAN": "16781", "SCANS": "16781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3940000000-5115e5d6822ae129d3bc"}, "peaks": [[51.176102, 43.0], [56.763599, 49.0], [65.446701, 38.0], [68.157997, 45.0], [72.007301, 77.0], [73.039299, 56.0], [74.0233, 125.0], [75.129402, 47.0], [79.044098, 45.0], [80.310997, 43.0], [80.520103, 50.0], [84.0438, 243.0], [88.0028, 51.0], [91.799896, 172.0], [102.054604, 521.0], [102.2481, 51.0], [102.270203, 63.0], [113.070801, 57.0], [115.086197, 73.0], [116.049103, 256.0], [121.525803, 47.0], [123.0439, 44.0], [128.033997, 709.0], [130.065002, 142.0], [140.400803, 50.0], [141.065796, 147.0], [142.064804, 90.0], [146.0448, 77.0], [147.027695, 56.0], [157.076004, 55.0], [159.076294, 270.0], [159.089905, 84.0], [161.046295, 58.0], [185.055496, 325.0], [202.0979, 136.0], [203.081802, 999.0], [203.099701, 26.0], [288.135193, 344.0], [314.115387, 94.0], [332.126312, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of salviaflaside (delta mass: 180.0422 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338321", "EXTRACTSCAN": "16782", "SCANS": "16782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-1b6fcfed108585b3a6c2"}, "peaks": [[71.012299, 16.0], [72.991699, 101.0], [89.022598, 12.0], [101.022903, 12.0], [109.027802, 17.0], [121.028, 14.0], [123.0439, 33.0], [133.028305, 71.0], [134.036194, 10.0], [135.043793, 339.0], [136.047104, 23.0], [137.023193, 13.0], [151.038803, 10.0], [153.054596, 17.0], [160.015701, 15.0], [161.023193, 999.0], [162.026505, 41.0], [163.039398, 12.0], [175.038696, 12.0], [179.033905, 194.0], [180.037704, 10.0], [182.021103, 13.0], [197.044601, 246.0], [198.048492, 11.0], [229.014008, 12.0], [253.050507, 23.0], [279.066101, 17.0], [297.040009, 42.0], [300.062988, 11.0], [315.087585, 15.0], [326.062012, 20.0], [341.087494, 105.0], [359.078491, 13.0], [503.119507, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside (delta mass: 90.0307 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338322", "EXTRACTSCAN": "16783", "SCANS": "16783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9700000000-e78bad4653f6cc99ba6c"}, "peaks": [[71.012398, 960.0], [72.9916, 74.0], [73.028, 200.0], [81.0327, 16.0], [83.012497, 102.0], [85.028099, 440.0], [85.999397, 17.0], [87.007202, 38.0], [87.043701, 149.0], [89.023003, 999.0], [89.030899, 15.0], [91.795403, 17.0], [91.801598, 53.0], [95.012299, 62.0], [97.027901, 16.0], [99.007401, 105.0], [101.016098, 24.0], [101.023003, 874.0], [101.027901, 13.0], [103.038498, 41.0], [111.007797, 14.0], [113.023003, 526.0], [113.031197, 17.0], [119.0336, 475.0], [125.023201, 22.0], [131.033798, 91.0], [133.028503, 16.0], [135.043701, 105.0], [143.033295, 70.0], [145.049606, 20.0], [149.044403, 38.0], [159.028793, 44.0], [161.023499, 86.0], [161.044296, 147.0], [179.033997, 39.0], [179.054901, 105.0], [197.044006, 15.0], [285.040405, 32.0], [397.274414, 17.0], [401.30661, 14.0], [471.345795, 20.0], [489.357086, 157.0], [490.35849, 17.0], [621.399475, 14.0], [767.45752, 58.0], [783.458008, 21.0], [929.353394, 12.0], [929.513916, 121.0], [930.509277, 34.0], [941.398682, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 238.0513 Da; putative annotation: N/A; putative formula: C8H14O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338323", "EXTRACTSCAN": "16784", "SCANS": "16784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-f4343b2b473d4c61c6c8"}, "peaks": [[91.798897, 14.0], [134.036102, 34.0], [135.043701, 13.0], [149.059097, 10.0], [161.0233, 32.0], [193.0495, 16.0], [201.016098, 28.0], [223.075699, 35.0], [224.083206, 24.0], [225.091507, 999.0], [226.094803, 18.0], [251.070908, 50.0], [269.081696, 353.0], [285.03949, 24.0], [420.048706, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 296.1408 Da; putative annotation: N/A; putative formula: C19H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_D2:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338324", "EXTRACTSCAN": "16785", "SCANS": "16785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9821600000-d29eb802169dbfc01e28"}, "peaks": [[50.8736, 60.0], [59.013, 508.0], [71.013, 141.0], [73.4291, 63.0], [85.007401, 100.0], [85.029099, 122.0], [89.023903, 365.0], [96.495499, 76.0], [101.0242, 137.0], [108.5103, 64.0], [125.0242, 92.0], [131.035599, 112.0], [136.927002, 70.0], [149.046204, 151.0], [159.102402, 620.0], [171.101593, 75.0], [191.058105, 93.0], [231.373703, 79.0], [295.134888, 250.0], [313.145905, 179.0], [388.907501, 77.0], [475.198395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 158.0945 Da; putative annotation: N/A; putative formula: C8H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_NOV_07359_neg:scan:4201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338325", "EXTRACTSCAN": "16786", "SCANS": "16786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-3937000000-8ac5760269f31e124177"}, "peaks": [[55.270599, 30.0], [57.0341, 64.0], [59.013401, 97.0], [69.903, 34.0], [72.790001, 35.0], [72.992897, 36.0], [73.029404, 38.0], [76.666603, 34.0], [80.058098, 32.0], [80.965202, 46.0], [85.029404, 36.0], [87.008499, 60.0], [97.029602, 234.0], [97.065804, 38.0], [99.045197, 58.0], [123.081596, 47.0], [125.060799, 52.0], [137.060699, 85.0], [137.096893, 40.0], [137.847595, 30.0], [139.076401, 456.0], [151.076401, 303.0], [153.091995, 74.0], [179.107895, 35.0], [195.066299, 999.0], [197.081894, 198.0], [208.100998, 30.0], [209.630905, 34.0], [209.640793, 54.0], [213.076904, 307.0], [214.001999, 85.0], [215.009201, 142.0], [216.012207, 132.0], [240.053604, 32.0], [265.144287, 46.0], [275.161713, 32.0], [285.116089, 49.0], [301.52179, 37.0], [304.048889, 40.0], [309.115112, 98.0], [309.133789, 58.0], [309.152588, 35.0], [309.171112, 67.0], [335.150909, 192.0], [353.06601, 67.0], [353.102814, 178.0], [353.123993, 75.0], [353.14209, 443.0], [353.161987, 339.0], [353.196899, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 42.9948 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC08_Hilic_neg:scan:1537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338326", "EXTRACTSCAN": "16787", "SCANS": "16787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-2900000000-8d519e290f68a400aced"}, "peaks": [[61.988602, 160.0], [65.015701, 26.0], [65.999603, 50.0], [67.032097, 34.0], [68.016197, 20.0], [72.0103, 113.0], [80.964302, 56.0], [80.969299, 11.0], [81.044502, 16.0], [82.036598, 27.0], [83.0224, 40.0], [86.021599, 52.0], [93.033401, 68.0], [95.022003, 12.0], [96.016197, 35.0], [97.001701, 12.0], [97.026604, 23.0], [97.037697, 23.0], [98.023499, 47.0], [106.042198, 76.0], [107.0466, 12.0], [109.042198, 74.0], [110.018799, 56.0], [111.020599, 50.0], [112.001099, 25.0], [112.032303, 44.0], [119.050903, 325.0], [121.0168, 33.0], [123.022903, 20.0], [126.037498, 20.0], [127.018204, 20.0], [133.047699, 143.0], [135.035507, 21.0], [136.039993, 48.0], [137.035904, 14.0], [137.897598, 21.0], [138.032104, 14.0], [140.910599, 14.0], [141.023499, 28.0], [145.031204, 21.0], [150.035507, 14.0], [163.039795, 942.0], [166.065002, 15.0], [169.062103, 15.0], [178.057495, 39.0], [180.067307, 999.0], [196.051193, 25.0], [223.032898, 93.0], [223.122406, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorobenzophenone (delta mass: 105.9901 Da; putative annotation: N/A; putative formula: C2H2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:2121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338327", "EXTRACTSCAN": "16788", "SCANS": "16788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1940000000-7261dcacb706d3548491"}, "peaks": [[57.033798, 63.0], [62.884701, 35.0], [63.0233, 133.0], [63.044498, 33.0], [65.002701, 156.0], [79.725197, 33.0], [83.013397, 127.0], [85.912498, 37.0], [95.013901, 179.0], [107.013901, 342.0], [109.029602, 69.0], [111.044899, 219.0], [115.055298, 35.0], [125.0242, 371.0], [129.611206, 42.0], [131.026199, 35.0], [133.029099, 55.0], [135.009094, 63.0], [137.024597, 107.0], [143.051102, 43.0], [145.029602, 74.0], [151.003693, 649.0], [152.011703, 40.0], [157.066498, 59.0], [159.045303, 100.0], [161.060303, 40.0], [169.014099, 44.0], [177.018997, 332.0], [178.998596, 999.0], [180.082993, 33.0], [201.0569, 45.0], [203.035202, 199.0], [205.050598, 73.0], [219.0672, 60.0], [229.050507, 667.0], [231.029495, 122.0], [247.0616, 68.0], [273.040405, 511.0], [291.050415, 52.0], [317.030212, 53.0], [335.042297, 47.0], [335.171295, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 51.0213 Da; putative annotation: N/A; putative formula: C2HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "186.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338328", "EXTRACTSCAN": "16789", "SCANS": "16789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014u-0900000000-57781bcf2cfad49a1de1"}, "peaks": [[58.0284, 11.0], [59.012501, 25.0], [65.013199, 15.0], [68.012703, 15.0], [69.033203, 13.0], [69.542397, 31.0], [69.5466, 15.0], [71.012497, 13.0], [71.049004, 29.0], [81.033096, 10.0], [82.028397, 12.0], [84.020401, 13.0], [87.007698, 15.0], [90.008499, 41.0], [92.0243, 65.0], [96.779404, 20.0], [99.0802, 14.0], [100.039001, 16.0], [107.0112, 33.0], [114.054298, 11.0], [116.049202, 88.0], [117.019302, 999.0], [117.025803, 13.0], [125.059402, 32.0], [125.095596, 26.0], [140.049194, 15.0], [142.0495, 74.0], [142.065002, 876.0], [142.0737, 11.0], [142.083099, 16.0], [143.069901, 60.0], [158.032898, 16.0], [158.046097, 323.0], [169.048996, 11.0], [186.022903, 26.0], [186.041107, 718.0], [186.055206, 50.0], [186.076202, 39.0], [186.112, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 186.0076 Da; putative annotation: N/A; putative formula: C10H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RM_GW-9591-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run996:scan:3009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338329", "EXTRACTSCAN": "16790", "SCANS": "16790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5913300000-4edb496f3eb524d10742"}, "peaks": [[54.1451, 109.0], [58.894402, 121.0], [59.0131, 253.0], [60.2579, 106.0], [61.105202, 130.0], [71.013298, 485.0], [85.029198, 152.0], [89.0242, 422.0], [93.034599, 192.0], [101.0242, 348.0], [109.029602, 305.0], [113.024399, 205.0], [119.0354, 307.0], [121.029503, 452.0], [123.044701, 275.0], [125.024101, 174.0], [135.008698, 259.0], [144.937393, 148.0], [153.018799, 229.0], [173.814301, 147.0], [179.056, 280.0], [241.049301, 159.0], [249.792603, 128.0], [259.059998, 254.0], [308.922607, 135.0], [323.098907, 999.0], [459.110687, 337.0], [477.127594, 308.0], [491.139801, 464.0], [527.116211, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 178.0493 Da; putative annotation: Galactonic acid; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338330", "EXTRACTSCAN": "16791", "SCANS": "16791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-9602000000-0dcd11e96f15e61d3fa0"}, "peaks": [[59.013699, 690.0], [61.4599, 68.0], [67.830299, 82.0], [71.013702, 375.0], [72.992897, 102.0], [75.008904, 999.0], [85.0298, 207.0], [87.0093, 120.0], [103.004402, 377.0], [129.020401, 158.0], [193.036301, 386.0], [195.051605, 867.0], [273.089203, 95.0], [339.094788, 365.0], [342.045197, 121.0], [398.596802, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 284.0894 Da; putative annotation: 4-Hydroxy-3-methoxyphenyl .beta.-D-glucopyranoside; putative formula: C13H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_G7:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338331", "EXTRACTSCAN": "16792", "SCANS": "16792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0081-0901100000-f57d8a96401d17c5e482"}, "peaks": [[51.081402, 102.0], [59.7258, 117.0], [74.042198, 109.0], [78.958397, 217.0], [113.024498, 134.0], [117.590897, 127.0], [123.008598, 774.0], [124.016701, 450.0], [124.946899, 140.0], [126.099899, 107.0], [138.032303, 999.0], [139.040298, 632.0], [153.055405, 170.0], [158.406799, 124.0], [182.022507, 393.0], [183.030197, 508.0], [194.486099, 127.0], [197.0457, 818.0], [200.215607, 135.0], [250.961502, 126.0], [299.93631, 127.0], [327.070892, 290.0], [341.088409, 648.0], [385.331085, 149.0], [402.582611, 135.0], [451.063812, 138.0], [481.135986, 532.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 270.1465 Da; putative annotation: (E)-3,10-Dihydroxy-4,9-dimethyldodec-6-enedioic acid; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338332", "EXTRACTSCAN": "16793", "SCANS": "16793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7190000000-570d57ddc00707caffc2"}, "peaks": [[52.4617, 17.0], [57.0345, 29.0], [59.014, 881.0], [59.0383, 19.0], [68.995796, 32.0], [71.013802, 74.0], [73.029602, 114.0], [74.551003, 25.0], [83.013901, 44.0], [85.029503, 29.0], [85.049896, 17.0], [89.024902, 24.0], [91.4608, 86.0], [101.024498, 59.0], [113.025299, 22.0], [130.399994, 21.0], [153.350494, 21.0], [155.108307, 82.0], [183.102997, 82.0], [199.097702, 39.0], [207.139297, 48.0], [207.1577, 24.0], [209.117798, 31.0], [209.968704, 23.0], [215.826797, 27.0], [225.150208, 97.0], [227.129196, 353.0], [269.139587, 138.0], [287.150513, 999.0], [287.183105, 34.0], [329.162903, 39.0], [389.182892, 29.0], [479.2146, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 310.2138 Da; putative annotation: Massbank:PR309098 FA 18:2+3O; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:11344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338333", "EXTRACTSCAN": "16794", "SCANS": "16794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-6923100000-a02a85ad41c7ff824bd1"}, "peaks": [[59.013199, 301.0], [61.987598, 94.0], [63.941601, 96.0], [71.013298, 350.0], [73.028999, 105.0], [75.008301, 142.0], [77.040001, 102.0], [78.433601, 102.0], [83.049896, 230.0], [85.028999, 125.0], [89.0242, 259.0], [99.760498, 116.0], [101.024399, 473.0], [113.024597, 379.0], [115.648697, 124.0], [125.024399, 224.0], [126.4935, 108.0], [140.516602, 109.0], [148.957001, 135.0], [158.098297, 122.0], [161.497803, 120.0], [169.014404, 287.0], [171.102798, 473.0], [176.060699, 124.0], [179.107605, 158.0], [179.159897, 126.0], [209.118301, 121.0], [211.134293, 210.0], [229.145004, 246.0], [255.814102, 127.0], [274.407715, 115.0], [327.217896, 999.0], [328.221191, 201.0], [463.196503, 121.0], [483.787598, 137.0], [489.270294, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 324.1057 Da; putative annotation: Melibiose; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096986_n:scan:169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338334", "EXTRACTSCAN": "16795", "SCANS": "16795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-9702000000-1ac8264c325c721657d7"}, "peaks": [[50.368301, 100.0], [51.943298, 98.0], [58.007702, 92.0], [59.012299, 264.0], [71.012299, 220.0], [71.016098, 100.0], [78.957603, 139.0], [89.022903, 413.0], [96.958397, 999.0], [96.9683, 152.0], [101.022903, 430.0], [106.339401, 132.0], [113.022903, 312.0], [119.033302, 226.0], [147.108307, 124.0], [161.044205, 224.0], [179.054993, 625.0], [196.287094, 146.0], [341.109985, 204.0], [345.575195, 120.0], [383.119904, 339.0], [402.573212, 135.0], [483.08371, 141.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of D-TAGATOSE (delta mass: 144.0419 Da; putative annotation: \"\"1,6-ANHYDRO-B-GLUCOSE\"\"; putative formula: C6H8O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338335", "EXTRACTSCAN": "16796", "SCANS": "16796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9510000000-20b9d6b34291f26d08c4"}, "peaks": [[55.017502, 35.0], [57.0331, 38.0], [57.527401, 19.0], [58.0047, 22.0], [59.012501, 734.0], [59.972401, 21.0], [67.4925, 19.0], [71.012398, 741.0], [72.9916, 34.0], [73.028099, 304.0], [78.957703, 142.0], [83.012299, 106.0], [85.028099, 336.0], [87.007401, 115.0], [89.023003, 581.0], [91.7967, 34.0], [91.802597, 53.0], [95.012299, 69.0], [96.968002, 72.0], [97.028397, 36.0], [99.007599, 119.0], [101.023003, 999.0], [102.1521, 22.0], [111.0187, 26.0], [113.015701, 36.0], [113.023102, 406.0], [116.3368, 22.0], [119.0336, 193.0], [121.521202, 24.0], [121.687798, 26.0], [125.023201, 87.0], [131.033798, 69.0], [143.033798, 34.0], [156.516296, 21.0], [159.028793, 24.0], [161.044403, 227.0], [181.798706, 27.0], [211.000504, 35.0], [221.066193, 528.0], [300.071503, 24.0], [323.098602, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 86.0368 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_106:scan:516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338336", "EXTRACTSCAN": "16797", "SCANS": "16797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9300000000-2c37b40a502b745b8548"}, "peaks": [[55.018101, 204.0], [55.385899, 268.0], [57.033699, 369.0], [59.012798, 912.0], [71.013, 381.0], [73.028702, 362.0], [75.007301, 676.0], [83.049004, 229.0], [85.028397, 557.0], [87.007301, 871.0], [95.746902, 208.0], [101.023003, 999.0], [117.017799, 240.0], [143.034195, 492.0], [170.636398, 270.0], [250.619202, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 562.1675 Da; putative annotation: 2-((6-O-Benzoylhexopyranosyl)oxy)-5-hydroxybenzyl 1,2,3,6-tetrahydroxycyclohexanecarboxylate; putative formula: C27H30O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:2304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338337", "EXTRACTSCAN": "16798", "SCANS": "16798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gi-3900000000-7d1d8dec39fa158fe725"}, "peaks": [[69.034103, 19.0], [71.013397, 83.0], [73.028999, 21.0], [81.034203, 170.0], [83.013496, 23.0], [83.049896, 770.0], [85.029297, 62.0], [93.034401, 410.0], [95.013702, 10.0], [99.008797, 15.0], [101.024498, 55.0], [107.049896, 11.0], [109.029503, 779.0], [111.045097, 702.0], [113.024399, 57.0], [121.029503, 462.0], [123.045197, 999.0], [127.0401, 54.0], [129.055801, 20.0], [137.024399, 289.0], [155.035095, 422.0], [161.045593, 100.0], [173.0457, 32.0], [285.098907, 40.0], [299.076996, 41.0], [317.087402, 47.0], [405.118896, 75.0], [423.130402, 210.0], [423.186493, 12.0], [441.140198, 14.0], [449.108398, 16.0], [455.120514, 14.0], [543.153687, 16.0], [561.161072, 156.0], [579.165222, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308160 Gallic acid (delta mass: 146.0265 Da; putative annotation: N/A; putative formula: C3H6N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_34:scan:37095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338338", "EXTRACTSCAN": "16799", "SCANS": "16799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0490000000-e8608256db7c412ddb1b"}, "peaks": [[169.021301, 317.0], [171.858795, 94.0], [182.998505, 402.0], [185.015594, 356.0], [185.050201, 243.0], [185.050201, 380.0], [185.052399, 426.0], [185.7771, 188.0], [198.038696, 284.0], [199.025894, 761.0], [199.032593, 313.0], [199.034805, 487.0], [199.066193, 328.0], [199.384598, 28.0], [199.8965, 243.0], [201.043701, 232.0], [216.008606, 345.0], [223.006393, 162.0], [225.044403, 468.0], [227.055603, 232.0], [227.057999, 326.0], [227.062805, 315.0], [227.065201, 273.0], [227.915894, 133.0], [227.9375, 28.0], [229.037399, 188.0], [229.037399, 225.0], [229.037399, 352.0], [229.042206, 280.0], [230.820099, 297.0], [243.022003, 221.0], [257.028687, 396.0], [257.028687, 437.0], [269.032898, 260.0], [271.045807, 221.0], [271.045807, 481.0], [271.048492, 536.0], [271.048492, 905.0], [271.048492, 999.0], [271.051086, 369.0], [271.051086, 402.0], [271.208008, 133.0], [271.427887, 192.0], [272.053802, 286.0], [272.158691, 306.0], [272.494293, 177.0], [315.039886, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 150.0683 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338339", "EXTRACTSCAN": "16800", "SCANS": "16800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9501000000-b9d23227586d8c9c1081"}, "peaks": [[55.0835, 238.0], [56.9557, 221.0], [57.033401, 295.0], [57.824799, 223.0], [59.012699, 999.0], [64.063797, 237.0], [71.012802, 455.0], [72.991997, 430.0], [73.028503, 555.0], [75.008003, 237.0], [85.028503, 684.0], [86.305603, 201.0], [87.007797, 612.0], [95.049599, 249.0], [99.044098, 338.0], [111.044098, 285.0], [113.023598, 326.0], [123.044899, 284.0], [137.059906, 271.0], [147.065598, 701.0], [149.060593, 290.0], [149.538406, 220.0], [159.091797, 241.0], [164.047302, 241.0], [173.586594, 216.0], [183.100998, 259.0], [224.347198, 282.0], [285.133514, 192.0], [343.101715, 318.0], [343.140686, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 218.131 Da; putative annotation: N/A; putative formula: C14H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338340", "EXTRACTSCAN": "16801", "SCANS": "16801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mr-8961100000-dd81b533aa076b02bd9f"}, "peaks": [[57.033501, 163.0], [58.483002, 134.0], [59.012798, 411.0], [71.012802, 268.0], [72.991997, 367.0], [73.028503, 723.0], [75.007599, 204.0], [81.0336, 139.0], [85.028397, 361.0], [87.007698, 344.0], [87.044197, 217.0], [95.049103, 204.0], [97.028397, 226.0], [101.023201, 204.0], [111.043999, 320.0], [113.023201, 225.0], [121.064301, 173.0], [123.044403, 319.0], [125.0597, 203.0], [137.059998, 239.0], [149.060394, 232.0], [149.095901, 186.0], [151.074707, 146.0], [153.055603, 144.0], [161.059601, 147.0], [163.076096, 171.0], [165.054993, 199.0], [173.0952, 234.0], [175.075699, 183.0], [177.089493, 151.0], [189.092804, 154.0], [191.068298, 205.0], [191.107697, 186.0], [205.122604, 138.0], [217.123398, 227.0], [219.364502, 999.0], [231.102798, 202.0], [247.132996, 191.0], [259.134399, 148.0], [261.113098, 193.0], [265.109406, 147.0], [273.148987, 197.0], [277.107788, 138.0], [278.766602, 142.0], [289.144012, 164.0], [303.129486, 170.0], [335.150085, 161.0], [365.158203, 286.0], [379.143311, 188.0], [411.169403, 776.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 350.0275 Da; putative annotation: N/A; putative formula: C15H10O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338341", "EXTRACTSCAN": "16802", "SCANS": "16802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-1922000000-d3fb94a956ffb650571e"}, "peaks": [[59.013, 52.0], [71.0131, 54.0], [78.958603, 50.0], [83.013496, 45.0], [87.0084, 50.0], [96.960098, 162.0], [96.969398, 120.0], [101.0243, 92.0], [103.413101, 56.0], [111.008904, 176.0], [111.868797, 52.0], [113.024498, 75.0], [123.008797, 54.0], [125.024696, 201.0], [135.029907, 273.0], [143.035507, 79.0], [153.019501, 65.0], [157.014404, 108.0], [163.003906, 112.0], [168.007004, 69.0], [169.014099, 695.0], [173.0457, 173.0], [179.035507, 133.0], [187.025101, 94.0], [191.0354, 97.0], [191.055893, 999.0], [194.992905, 63.0], [200.551804, 47.0], [217.014099, 67.0], [247.024796, 83.0], [251.019897, 67.0], [271.024109, 59.0], [274.012695, 140.0], [275.020111, 219.0], [285.555786, 52.0], [292.497803, 60.0], [299.667511, 56.0], [300.999115, 346.0], [303.014404, 78.0], [311.0383, 48.0], [347.002991, 66.0], [353.087891, 75.0], [375.649597, 53.0], [389.016388, 131.0], [397.074799, 58.0], [433.985596, 50.0], [449.035706, 224.0], [450.042114, 73.0], [509.057892, 240.0], [535.176086, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Glu (delta mass: 44.027 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:2847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338342", "EXTRACTSCAN": "16803", "SCANS": "16803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g70-2900000000-4acb0bb182e45d17d8cf"}, "peaks": [[54.0373, 60.0], [73.041298, 382.0], [74.025497, 729.0], [82.029999, 28.0], [83.023804, 37.0], [84.047203, 56.0], [85.041901, 131.0], [100.041397, 20.0], [102.055702, 999.0], [115.086098, 223.0], [118.049301, 386.0], [128.034302, 823.0], [139.051407, 132.0], [141.066696, 476.0], [146.048203, 368.0], [159.076996, 529.0], [183.038101, 69.0], [185.056305, 755.0], [203.067398, 174.0], [229.084503, 92.0], [247.095703, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 279.1472 Da; putative annotation: N/A; putative formula: C15H21NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_H1:scan:726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338343", "EXTRACTSCAN": "16804", "SCANS": "16804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-9521000000-f96331407320d0481661"}, "peaks": [[54.008598, 208.0], [59.013302, 645.0], [62.936401, 259.0], [66.597702, 230.0], [68.150902, 206.0], [69.416603, 246.0], [71.013496, 453.0], [77.307297, 254.0], [82.033798, 331.0], [85.322098, 357.0], [89.024498, 999.0], [96.790298, 243.0], [97.293602, 236.0], [101.024597, 730.0], [113.0252, 258.0], [119.035301, 336.0], [131.035507, 262.0], [137.256699, 292.0], [151.260101, 266.0], [161.903503, 309.0], [169.087997, 587.0], [210.756699, 290.0], [239.120804, 267.0], [257.859192, 335.0], [260.72641, 281.0], [367.393311, 345.0], [377.146301, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 712.1998 Da; putative annotation: N/A; putative formula: C48H28N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1135.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1037:scan:2301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338344", "EXTRACTSCAN": "16805", "SCANS": "16805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-0900240000-0fda2b4a158c2737315b"}, "peaks": [[109.029503, 264.0], [111.045197, 613.0], [111.048798, 10.0], [113.024498, 41.0], [121.029503, 449.0], [123.045197, 572.0], [123.049004, 10.0], [127.0401, 40.0], [137.024506, 245.0], [155.035004, 369.0], [161.045593, 85.0], [173.045593, 22.0], [202.078796, 86.0], [267.087494, 14.0], [285.097992, 68.0], [299.077209, 85.0], [317.087799, 61.0], [405.118988, 219.0], [423.129486, 412.0], [449.108887, 68.0], [455.119385, 29.0], [477.10379, 11.0], [509.145599, 19.0], [527.155579, 275.0], [543.150574, 25.0], [561.160828, 999.0], [665.186523, 157.0], [699.191406, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 445.9439 Da; putative annotation: N/A; putative formula: C8H9N4O12P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338345", "EXTRACTSCAN": "16806", "SCANS": "16806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-3900000000-5aa0481820dc3688d44a"}, "peaks": [[59.012901, 221.0], [71.013496, 458.0], [73.028297, 166.0], [83.012802, 107.0], [85.028999, 305.0], [87.009102, 111.0], [89.0243, 999.0], [93.034599, 134.0], [96.956802, 91.0], [99.0084, 85.0], [101.024101, 941.0], [103.0056, 97.0], [108.019096, 125.0], [109.028, 133.0], [111.007202, 101.0], [113.0243, 363.0], [119.035103, 249.0], [119.051598, 94.0], [121.029297, 99.0], [123.0438, 205.0], [125.023003, 269.0], [131.0345, 184.0], [133.0289, 84.0], [135.045395, 236.0], [137.023499, 139.0], [145.029099, 428.0], [149.0448, 144.0], [150.033203, 81.0], [151.003006, 239.0], [151.042206, 113.0], [152.010498, 165.0], [153.018494, 94.0], [161.026596, 190.0], [161.045502, 248.0], [163.041306, 133.0], [165.058899, 86.0], [167.035507, 639.0], [173.047394, 106.0], [175.038803, 112.0], [179.034607, 234.0], [179.059601, 110.0], [191.055695, 314.0], [193.054596, 92.0], [195.066193, 301.0], [209.081299, 89.0], [255.030197, 144.0], [271.026886, 172.0], [273.077606, 343.0], [300.028503, 381.0], [301.035797, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 54.0733 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:6999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338346", "EXTRACTSCAN": "16807", "SCANS": "16807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-06e66522a80f656565a4"}, "peaks": [[55.017899, 15.0], [57.033699, 20.0], [59.012798, 243.0], [71.012802, 162.0], [73.028397, 36.0], [80.963997, 12.0], [85.028503, 230.0], [88.039299, 21.0], [89.023499, 76.0], [97.028297, 21.0], [100.039001, 13.0], [101.023201, 72.0], [103.038902, 26.0], [113.023499, 64.0], [115.038902, 33.0], [147.044006, 10.0], [163.038193, 14.0], [163.0439, 12.0], [163.060394, 999.0], [163.074097, 45.0], [174.092697, 10.0], [176.047394, 11.0], [191.0345, 18.0], [191.070496, 23.0], [191.154495, 54.0], [235.025101, 15.0], [235.059097, 44.0], [235.117905, 165.0], [235.145401, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 180.0632 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338347", "EXTRACTSCAN": "16808", "SCANS": "16808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9410000000-5ae86d7c7d9b40d8ee8f"}, "peaks": [[51.095001, 59.0], [55.032001, 51.0], [59.012901, 286.0], [65.303802, 58.0], [71.012703, 62.0], [73.028603, 59.0], [75.007698, 999.0], [83.160896, 56.0], [85.028397, 160.0], [87.007797, 97.0], [88.039398, 903.0], [89.023399, 414.0], [96.968399, 118.0], [97.027901, 136.0], [101.023499, 316.0], [102.485901, 66.0], [105.018402, 69.0], [119.033699, 124.0], [128.034195, 393.0], [129.0186, 71.0], [130.050201, 87.0], [149.988403, 51.0], [160.061203, 221.0], [161.045303, 117.0], [179.055206, 219.0], [221.066193, 105.0], [237.062607, 334.0], [262.891113, 79.0], [299.672699, 54.0], [365.363495, 65.0], [373.084808, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 121.0989 Da; putative annotation: N/A; putative formula: C7H11N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_09_Algae_mi134_sda_smpl2:scan:6545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338348", "EXTRACTSCAN": "16809", "SCANS": "16809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2391000000-b97b2414373bb231c4bd"}, "peaks": [[60.2346, 76.0], [62.044601, 73.0], [66.236504, 77.0], [78.689301, 87.0], [82.012299, 75.0], [93.071701, 76.0], [96.959801, 94.0], [133.777298, 82.0], [144.786896, 85.0], [173.468201, 98.0], [173.475296, 182.0], [174.4207, 77.0], [175.048004, 81.0], [177.519501, 81.0], [197.346603, 103.0], [202.078796, 999.0], [209.118103, 191.0], [216.542206, 78.0], [237.149902, 373.0], [279.270203, 103.0], [287.165802, 87.0], [305.176392, 171.0], [305.212097, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Hydroxycoumarin-3-carboxylic acid (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:5_Mixed_Dark_JCB_PeatLC002:scan:995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338349", "EXTRACTSCAN": "16810", "SCANS": "16810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0960000000-86b1171e78b07b5e74d6"}, "peaks": [[109.029198, 13.0], [117.034599, 243.0], [117.042999, 11.0], [123.044998, 11.0], [133.029495, 25.0], [133.066101, 18.0], [161.024506, 999.0], [161.060593, 112.0], [161.097305, 41.0], [177.019394, 182.0], [177.055206, 15.0], [177.091507, 13.0], [187.112701, 11.0], [202.998795, 162.0], [204.994507, 11.0], [205.014297, 562.0], [205.049896, 104.0], [205.086807, 65.0], [205.123795, 43.0], [249.0047, 69.0], [249.040298, 64.0], [249.076401, 82.0], [249.1138, 71.0], [249.150696, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-CRESOL GLUCURONIDE (delta mass: 135.9752 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_W:scan:744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338350", "EXTRACTSCAN": "16811", "SCANS": "16811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-5981000000-60dc7a8dd74170e95605"}, "peaks": [[59.013, 116.0], [70.611702, 18.0], [71.013, 18.0], [75.008102, 97.0], [80.124496, 18.0], [85.029099, 238.0], [87.008102, 28.0], [89.0242, 19.0], [95.013603, 89.0], [99.008797, 102.0], [103.003799, 27.0], [107.050102, 138.0], [108.602203, 18.0], [109.900002, 20.0], [113.024399, 747.0], [117.019699, 37.0], [121.701202, 18.0], [129.019501, 24.0], [174.958405, 22.0], [175.024597, 175.0], [207.390198, 20.0], [216.0289, 30.0], [283.082397, 999.0], [283.1138, 40.0], [284.08609, 25.0], [351.069214, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 442.3816 Da; putative annotation: N/A; putative formula: C30H50O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.464000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:3252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338351", "EXTRACTSCAN": "16812", "SCANS": "16812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3500009000-5447c665a4462b0dfd00"}, "peaks": [[59.014099, 623.0], [72.658501, 107.0], [74.171402, 88.0], [74.334099, 97.0], [83.969299, 91.0], [84.547203, 85.0], [89.024498, 211.0], [94.137703, 99.0], [100.040703, 650.0], [101.024803, 557.0], [119.035103, 779.0], [121.957603, 82.0], [217.288498, 143.0], [220.082001, 209.0], [311.288788, 96.0], [432.106415, 100.0], [616.457581, 978.0], [617.472107, 121.0], [617.586182, 329.0], [618.592224, 607.0], [661.581909, 339.0], [662.464111, 179.0], [662.581787, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 491.4722 Da; putative annotation: N/A; putative formula: C32H61NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.495000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:26239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338352", "EXTRACTSCAN": "16813", "SCANS": "16813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-5060000900-513ba27f45d3ee97a75d"}, "peaks": [[50.000801, 12.0], [52.7402, 13.0], [53.597599, 14.0], [58.4487, 12.0], [73.167, 13.0], [76.612701, 14.0], [78.959198, 424.0], [80.942001, 12.0], [85.540604, 13.0], [96.969902, 104.0], [157.022202, 14.0], [183.242493, 14.0], [241.012497, 515.0], [241.464493, 15.0], [245.896896, 13.0], [259.022888, 189.0], [294.695099, 13.0], [427.055786, 14.0], [462.313812, 13.0], [501.078308, 12.0], [570.431824, 22.0], [588.439819, 20.0], [750.494019, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 47.9664 Da; putative annotation: N/A; putative formula: OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_MBQ_CY:scan:954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338353", "EXTRACTSCAN": "16814", "SCANS": "16814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-c4c995ed0a056742b676"}, "peaks": [[104.049599, 17.0], [131.036499, 54.0], [132.044296, 42.0], [145.052094, 16.0], [146.060196, 999.0], [146.070602, 20.0], [148.022003, 42.0], [152.017105, 23.0], [160.039902, 33.0], [164.017395, 25.0], [166.032303, 190.0], [176.016907, 128.0], [179.003998, 154.0], [192.0121, 11.0], [194.008102, 24.0], [194.027496, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_055:scan:1801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338354", "EXTRACTSCAN": "16815", "SCANS": "16815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8900000000-ff5fea17c020204c85d0"}, "peaks": [[57.033699, 503.0], [59.012798, 583.0], [69.034203, 217.0], [71.012802, 217.0], [71.049698, 197.0], [72.991898, 461.0], [73.028702, 312.0], [76.258102, 160.0], [83.049698, 244.0], [85.028503, 279.0], [87.008003, 413.0], [87.044098, 386.0], [89.024803, 163.0], [95.049896, 220.0], [97.029404, 206.0], [97.0644, 240.0], [99.043701, 384.0], [101.022903, 164.0], [109.064598, 264.0], [111.043999, 296.0], [111.0802, 218.0], [113.023201, 473.0], [113.058899, 192.0], [121.064796, 163.0], [123.043999, 227.0], [123.079498, 204.0], [125.059303, 306.0], [127.038498, 185.0], [137.055801, 170.0], [137.095505, 999.0], [138.186798, 175.0], [155.106705, 342.0], [163.077301, 253.0], [181.086105, 464.0], [199.095795, 315.0], [225.072601, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CCG-208187 CollisionEnergy:102040 (delta mass: 541.2403 Da; putative annotation: N/A; putative formula: C21H40N3O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1035.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_GG11_01_8247:scan:478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338355", "EXTRACTSCAN": "16816", "SCANS": "16816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gl-0894700000-349a12fb1ac61d567446"}, "peaks": [[107.041801, 144.0], [118.063698, 213.0], [125.058998, 973.0], [133.060303, 109.0], [137.059204, 99.0], [149.060394, 234.0], [156.083801, 101.0], [161.058701, 172.0], [163.076004, 211.0], [172.077805, 239.0], [173.085999, 187.0], [174.060104, 114.0], [184.076508, 168.0], [186.082397, 112.0], [188.073303, 112.0], [189.089096, 108.0], [198.085907, 238.0], [201.089005, 97.0], [210.091202, 451.0], [212.1091, 156.0], [216.094299, 110.0], [240.107697, 139.0], [241.110306, 163.0], [251.099792, 131.0], [264.10141, 211.0], [264.1362, 348.0], [266.115509, 161.0], [269.107086, 501.0], [282.147186, 771.0], [283.149811, 163.0], [287.112305, 194.0], [295.148712, 117.0], [297.136292, 181.0], [316.125, 98.0], [332.162811, 188.0], [360.161591, 370.0], [361.167511, 111.0], [361.218292, 249.0], [370.182312, 243.0], [378.170685, 159.0], [386.214691, 117.0], [388.198212, 308.0], [396.195007, 113.0], [406.200409, 276.0], [414.2034, 368.0], [432.212494, 493.0], [450.225189, 692.0], [451.229187, 123.0], [494.217804, 999.0], [495.220001, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6,7-dihydroxycoumarin-4-acetate (delta mass: 87.9798 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:5808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338356", "EXTRACTSCAN": "16817", "SCANS": "16817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3690000000-72d8c10c3c297a87fd00"}, "peaks": [[55.097401, 57.0], [58.9692, 48.0], [60.0196, 58.0], [62.1898, 53.0], [65.4804, 56.0], [68.9785, 51.0], [69.357903, 50.0], [69.672096, 50.0], [69.800797, 52.0], [72.602501, 52.0], [74.933701, 66.0], [80.964699, 189.0], [87.610199, 63.0], [88.223099, 52.0], [102.3246, 58.0], [102.847801, 58.0], [104.122101, 71.0], [109.898598, 66.0], [112.704697, 58.0], [114.660698, 62.0], [119.413498, 61.0], [123.008904, 69.0], [125.0242, 91.0], [132.527298, 60.0], [133.029495, 87.0], [145.0298, 75.0], [146.451096, 61.0], [161.024506, 102.0], [172.868393, 56.0], [185.591293, 63.0], [189.019104, 147.0], [190.027206, 108.0], [195.104507, 78.0], [195.952698, 60.0], [203.035004, 78.0], [204.2556, 66.0], [217.014206, 999.0], [218.017593, 159.0], [249.040497, 247.0], [256.4263, 76.0], [261.004303, 138.0], [265.13031, 69.0], [293.030212, 193.0], [297.275513, 66.0], [304.119507, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 33.0297 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:9818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338357", "EXTRACTSCAN": "16818", "SCANS": "16818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6749000000-a7dc6bece4c5ea479469"}, "peaks": [[51.5639, 85.0], [52.121498, 70.0], [56.976601, 81.0], [57.033798, 138.0], [60.436798, 74.0], [61.7075, 82.0], [67.645699, 70.0], [71.236504, 74.0], [77.759399, 87.0], [83.049896, 500.0], [83.956497, 78.0], [84.053101, 113.0], [86.023598, 79.0], [88.291199, 105.0], [91.913498, 153.0], [95.411903, 86.0], [96.250099, 83.0], [100.048698, 86.0], [109.029503, 554.0], [121.029503, 723.0], [135.045197, 244.0], [137.051498, 92.0], [147.044998, 302.0], [171.102707, 97.0], [179.071198, 197.0], [205.086807, 880.0], [206.0905, 214.0], [237.113602, 237.0], [238.117096, 88.0], [319.721588, 104.0], [327.123596, 999.0], [328.127594, 532.0], [332.479492, 104.0], [345.330414, 100.0], [359.152313, 452.0], [359.207611, 149.0], [360.153992, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 336.1055 Da; putative annotation: N/A; putative formula: C13H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338358", "EXTRACTSCAN": "16819", "SCANS": "16819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1904000000-5652eadb44fe4cbddb1e"}, "peaks": [[71.013199, 53.0], [73.028702, 25.0], [73.267998, 11.0], [83.0494, 29.0], [85.029099, 11.0], [89.023598, 55.0], [93.033798, 319.0], [99.008003, 15.0], [99.044296, 12.0], [101.023598, 56.0], [111.007599, 12.0], [111.044296, 330.0], [113.023499, 20.0], [119.033997, 20.0], [136.156204, 10.0], [137.023499, 888.0], [138.026993, 31.0], [142.998001, 11.0], [143.034195, 19.0], [155.033997, 638.0], [156.037003, 12.0], [173.044495, 302.0], [173.533096, 65.0], [173.5522, 60.0], [179.033905, 32.0], [179.053894, 20.0], [299.075714, 36.0], [317.086304, 91.0], [335.097198, 999.0], [335.134186, 14.0], [336.100494, 72.0], [509.15271, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 335.1138 Da; putative annotation: N/A; putative formula: C13H22NO7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338359", "EXTRACTSCAN": "16820", "SCANS": "16820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8900000000-7e1cfcccb83b6fe1970f"}, "peaks": [[59.012901, 143.0], [59.013302, 186.0], [59.013802, 144.0], [71.012299, 251.0], [71.012802, 460.0], [71.013397, 645.0], [71.014, 552.0], [71.014503, 333.0], [71.015099, 130.0], [72.991402, 204.0], [72.991997, 414.0], [72.992599, 635.0], [72.993103, 621.0], [72.993698, 395.0], [72.994301, 185.0], [74.0242, 161.0], [74.024803, 159.0], [75.008202, 123.0], [75.008797, 131.0], [85.027603, 173.0], [85.028397, 350.0], [85.029099, 534.0], [85.0299, 518.0], [85.030602, 330.0], [85.031303, 155.0], [96.958702, 213.0], [96.959602, 333.0], [96.960503, 335.0], [96.961403, 215.0], [103.003197, 128.0], [103.004204, 125.0], [113.021599, 232.0], [113.022697, 483.0], [113.023903, 751.0], [113.025002, 750.0], [113.026199, 483.0], [113.027298, 232.0], [161.016403, 178.0], [161.018402, 488.0], [161.020294, 821.0], [161.022202, 999.0], [161.0242, 735.0], [161.026093, 415.0], [161.028, 135.0], [193.028198, 120.0], [193.030807, 313.0], [193.033295, 519.0], [193.035904, 609.0], [193.038406, 435.0], [193.040894, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 42.9367 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:3292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338360", "EXTRACTSCAN": "16821", "SCANS": "16821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-d08ce31dd890554c01a8"}, "peaks": [[79.957603, 363.0], [80.965401, 33.0], [81.9534, 41.0], [92.027, 22.0], [93.034798, 43.0], [104.050903, 27.0], [106.042603, 20.0], [107.050598, 44.0], [128.009003, 30.0], [136.077301, 46.0], [144.003799, 31.0], [162.056503, 32.0], [164.018097, 244.0], [164.072205, 999.0], [192.497299, 51.0], [199.505096, 20.0], [200.009201, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:4078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338361", "EXTRACTSCAN": "16822", "SCANS": "16822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1910000000-cfcfa88de6947a19e1fb"}, "peaks": [[79.956001, 85.0], [80.963799, 12.0], [99.994698, 91.0], [114.0103, 163.0], [127.989799, 17.0], [138.031204, 28.0], [139.055603, 15.0], [158.000504, 999.0], [158.035294, 27.0], [158.059998, 122.0], [159.039001, 151.0], [159.971603, 127.0], [186.966904, 18.0], [201.947006, 36.0], [201.992493, 94.0], [202.026093, 52.0], [202.050797, 31.0], [202.117294, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Migrastatin (delta mass: 489.266 Da; putative annotation: N/A; putative formula: C26H39N3O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_RG10_01_3192:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338362", "EXTRACTSCAN": "16823", "SCANS": "16823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-0291300000-350828ea2f47bd57e12a"}, "peaks": [[95.053596, 35.0], [97.064102, 125.0], [114.0569, 15.0], [115.5951, 17.0], [119.0495, 64.0], [121.063904, 79.0], [123.045998, 30.0], [125.059402, 31.0], [151.074799, 155.0], [153.427094, 18.0], [154.081299, 40.0], [159.075607, 11.0], [164.863602, 15.0], [179.063797, 26.0], [180.069305, 43.0], [180.850998, 16.0], [197.0802, 38.0], [199.111404, 16.0], [201.132797, 14.0], [210.113297, 773.0], [210.615601, 11.0], [210.682404, 11.0], [211.109207, 49.0], [231.134399, 43.0], [233.946793, 45.0], [246.147202, 14.0], [250.139801, 15.0], [259.055908, 18.0], [278.14209, 68.0], [288.1409, 11.0], [290.177887, 999.0], [291.182709, 48.0], [291.209595, 38.0], [292.814087, 20.0], [316.157806, 16.0], [317.148895, 23.0], [358.175415, 46.0], [359.185913, 21.0], [372.178711, 17.0], [390.191406, 126.0], [392.202606, 17.0], [394.248901, 46.0], [444.276215, 25.0], [486.242889, 29.0], [487.856903, 24.0], [488.265289, 564.0], [489.279388, 67.0], [490.265015, 22.0], [492.260101, 11.0], [494.311707, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 143.0257 Da; putative annotation: N/A; putative formula: C4H6N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_21RZM_BESC-258-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run525:scan:2470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338363", "EXTRACTSCAN": "16824", "SCANS": "16824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0910000000-f48677a65794a35baa45"}, "peaks": [[106.042603, 31.0], [106.066299, 37.0], [107.045601, 34.0], [108.021599, 112.0], [109.025101, 45.0], [117.034599, 274.0], [118.037903, 243.0], [119.041397, 51.0], [134.037399, 259.0], [134.055298, 31.0], [134.061096, 999.0], [134.067307, 33.0], [135.040695, 286.0], [136.042496, 101.0], [136.071304, 31.0], [136.076797, 425.0], [147.904999, 31.0], [147.913696, 36.0], [147.923203, 52.0], [147.930801, 26.0], [161.024597, 22.0], [162.027802, 33.0], [183.012299, 47.0], [202.078796, 514.0], [202.101105, 57.0], [253.114395, 25.0], [279.197113, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 342.2766 Da; putative annotation: N/A; putative formula: C2H26N22O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338364", "EXTRACTSCAN": "16825", "SCANS": "16825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9608000000-4bb8434f9dcdda7fcce0"}, "peaks": [[71.012299, 121.0], [73.027901, 669.0], [74.305298, 28.0], [83.012398, 55.0], [85.027901, 86.0], [85.064301, 27.0], [87.007202, 323.0], [89.022903, 154.0], [93.836403, 24.0], [101.022903, 228.0], [111.007401, 91.0], [111.079697, 30.0], [113.023102, 202.0], [119.033897, 58.0], [125.023102, 89.0], [128.882599, 26.0], [137.751495, 29.0], [143.033707, 131.0], [161.044403, 54.0], [167.934296, 25.0], [179.054794, 67.0], [251.345596, 28.0], [253.027496, 27.0], [295.266388, 35.0], [313.275208, 56.0], [323.098206, 999.0], [341.108307, 137.0], [348.927002, 28.0], [379.209198, 35.0], [397.133301, 197.0], [436.963593, 27.0], [453.0495, 28.0], [483.452698, 25.0], [622.650085, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 284.0682 Da; putative annotation: N/A; putative formula: C16H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:3204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338365", "EXTRACTSCAN": "16826", "SCANS": "16826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-2920400000-17cbe1aa250e45bdf12b"}, "peaks": [[51.7883, 25.0], [53.4888, 22.0], [54.197399, 21.0], [56.0644, 22.0], [59.010899, 31.0], [59.013199, 334.0], [71.013298, 90.0], [73.028999, 25.0], [78.331398, 24.0], [83.949303, 26.0], [89.024101, 100.0], [100.195801, 27.0], [101.024696, 56.0], [108.0215, 51.0], [113.024696, 37.0], [119.050201, 94.0], [123.045097, 180.0], [133.066193, 29.0], [145.0298, 87.0], [150.032303, 28.0], [151.0401, 210.0], [161.060593, 148.0], [163.0401, 276.0], [165.055405, 85.0], [177.055496, 125.0], [181.071899, 542.0], [192.7388, 27.0], [193.486404, 31.0], [195.066498, 300.0], [205.050507, 270.0], [235.060699, 92.0], [243.087494, 137.0], [254.062607, 28.0], [265.071106, 110.0], [319.103088, 179.0], [343.506287, 27.0], [465.140411, 999.0], [465.205505, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(Hexopyranosyloxy)-3-methoxybenzoic acid (delta mass: 92.0265 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338366", "EXTRACTSCAN": "16827", "SCANS": "16827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901200000-7660e2ab61054a6d1fdd"}, "peaks": [[71.013298, 72.0], [108.020798, 530.0], [109.028603, 430.0], [122.036301, 68.0], [123.044502, 158.0], [124.571602, 67.0], [125.0242, 79.0], [138.3358, 80.0], [150.031494, 80.0], [152.010498, 211.0], [153.018204, 132.0], [160.147598, 64.0], [165.054703, 90.0], [167.033798, 670.0], [173.493896, 92.0], [173.509399, 96.0], [173.522507, 147.0], [173.5345, 565.0], [173.551102, 437.0], [173.562607, 237.0], [173.575607, 80.0], [195.065598, 98.0], [259.059387, 94.0], [292.484589, 76.0], [297.060608, 113.0], [297.112793, 93.0], [311.075897, 446.0], [345.133606, 180.0], [375.268494, 83.0], [382.388794, 66.0], [421.112091, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-[2,4,6-trihydroxy-3-[7-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]phenyl]dodecan-1-one (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:4905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338367", "EXTRACTSCAN": "16828", "SCANS": "16828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0296320000-929b93cf7410726a62cf"}, "peaks": [[93.033096, 29.0], [109.028297, 78.0], [119.048599, 17.0], [125.022903, 39.0], [133.027893, 21.0], [135.043793, 67.0], [159.044006, 22.0], [161.023407, 77.0], [173.059906, 15.0], [175.039001, 16.0], [187.038803, 13.0], [203.034393, 194.0], [217.049194, 11.0], [221.190308, 12.0], [223.1698, 45.0], [239.070999, 959.0], [245.0457, 19.0], [255.066696, 11.0], [263.201691, 50.0], [267.026611, 49.0], [281.081696, 30.0], [307.191406, 999.0], [331.192413, 17.0], [343.189911, 12.0], [383.223297, 27.0], [427.212189, 109.0], [431.186188, 12.0], [437.232697, 387.0], [449.194794, 34.0], [547.26947, 285.0], [561.092712, 10.0], [569.254517, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 624.2563 Da; putative annotation: N/A; putative formula: C26H44N2O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338368", "EXTRACTSCAN": "16829", "SCANS": "16829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-7900000110-f10ed5011e87a59082b1"}, "peaks": [[57.033298, 156.0], [57.403301, 85.0], [59.012501, 229.0], [68.099899, 89.0], [71.012398, 340.0], [72.991501, 236.0], [85.028, 441.0], [89.022903, 151.0], [91.793602, 147.0], [103.002197, 142.0], [113.023003, 999.0], [130.520493, 95.0], [133.013306, 129.0], [133.064697, 184.0], [163.074402, 107.0], [175.024002, 282.0], [175.171097, 99.0], [193.034698, 364.0], [243.033707, 182.0], [397.153412, 197.0], [765.016418, 348.0], [807.401123, 121.0], [817.293823, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LacCer(d18:1_24:0) - N-[1-{[3.4-dihydroxy-6-(hydroxymethyl)-5-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxyoctadec-4-en-2-yl]tetracosanamide (delta mass: 46.0063 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1018.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_3:scan:6567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338369", "EXTRACTSCAN": "16830", "SCANS": "16830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0610001129-ff1b153ee5a811a85fd8"}, "peaks": [[101.024002, 134.0], [108.078201, 20.0], [108.086998, 17.0], [112.985802, 12.0], [113.024101, 82.0], [119.034698, 45.0], [125.024399, 13.0], [131.034195, 22.0], [143.034698, 69.0], [149.045105, 11.0], [161.045395, 90.0], [173.411697, 48.0], [173.429993, 31.0], [179.055893, 128.0], [202.078796, 109.0], [221.067093, 16.0], [263.078613, 12.0], [347.807709, 11.0], [367.359192, 52.0], [392.390106, 17.0], [434.404602, 14.0], [648.630127, 224.0], [756.639893, 13.0], [792.672424, 192.0], [810.682373, 307.0], [811.691711, 14.0], [972.734314, 999.0], [973.735474, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 126.0369 Da; putative annotation: N/A; putative formula: C4H6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:8035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338370", "EXTRACTSCAN": "16831", "SCANS": "16831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9800000000-54ed180bc5ec3167b146"}, "peaks": [[50.735401, 25.0], [52.343899, 29.0], [55.560501, 27.0], [57.170502, 24.0], [59.0131, 434.0], [60.458801, 31.0], [65.551903, 25.0], [66.231102, 26.0], [71.0131, 455.0], [73.028999, 33.0], [85.028999, 127.0], [87.899696, 30.0], [89.023903, 999.0], [90.027199, 46.0], [95.013496, 48.0], [96.655197, 32.0], [101.024002, 249.0], [113.024101, 313.0], [115.114601, 32.0], [119.034897, 154.0], [125.0242, 294.0], [125.161102, 29.0], [131.034805, 238.0], [143.034607, 38.0], [149.045395, 275.0], [161.0457, 46.0], [169.014206, 343.0], [170.017105, 36.0], [179.055893, 81.0], [191.035004, 72.0], [191.056, 82.0], [250.997696, 34.0], [300.998688, 109.0], [313.266388, 36.0], [360.726013, 32.0], [398.008301, 35.0], [423.187012, 77.0], [537.45697, 35.0], [555.229126, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 578.3369 Da; putative annotation: N/A; putative formula: C35H42N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_GA9_01_8408:scan:345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338371", "EXTRACTSCAN": "16832", "SCANS": "16832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-1914000030-0a6322da92eff86cf46c"}, "peaks": [[71.012901, 35.0], [83.011299, 38.0], [85.027802, 204.0], [87.863602, 39.0], [89.025597, 74.0], [97.0299, 32.0], [99.044998, 51.0], [101.022797, 236.0], [111.005501, 46.0], [113.023598, 238.0], [119.033203, 135.0], [123.047401, 33.0], [125.022697, 177.0], [127.039001, 865.0], [128.040207, 57.0], [131.032593, 39.0], [139.050095, 41.0], [140.012802, 51.0], [141.022507, 40.0], [143.035507, 134.0], [145.053894, 45.0], [149.048096, 60.0], [159.060806, 45.0], [161.044296, 339.0], [167.037003, 58.0], [175.027496, 48.0], [179.054703, 550.0], [191.011902, 30.0], [197.043198, 41.0], [203.060806, 49.0], [221.065903, 308.0], [223.815002, 34.0], [233.065201, 79.0], [245.072296, 54.0], [263.072815, 149.0], [289.083801, 40.0], [305.084686, 32.0], [308.171692, 39.0], [323.097687, 961.0], [327.234985, 64.0], [341.112, 37.0], [366.048401, 30.0], [389.232788, 357.0], [451.139893, 92.0], [499.27829, 31.0], [549.30072, 77.0], [637.232788, 37.0], [868.434082, 30.0], [873.411011, 999.0], [874.42218, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(6R,7R)-7-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-6-yl] 3,6-dihydroxy-4-methoxy-2-methylbenzoate (delta mass: 438.1307 Da; putative annotation: N/A; putative formula: C14H14N16S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_GC12_01_8222:scan:432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338372", "EXTRACTSCAN": "16833", "SCANS": "16833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0940100000-245610496e44c9d93303"}, "peaks": [[109.0289, 128.0], [123.045502, 101.0], [135.045898, 44.0], [136.013199, 83.0], [138.0327, 285.0], [147.036499, 74.0], [149.057999, 127.0], [151.034805, 126.0], [153.055099, 141.0], [155.044907, 65.0], [163.071793, 59.0], [174.075806, 153.0], [179.0298, 44.0], [181.045303, 64.0], [182.020599, 683.0], [184.022903, 88.0], [189.089401, 111.0], [190.098404, 48.0], [191.116699, 68.0], [196.037704, 606.0], [197.046494, 999.0], [198.047104, 75.0], [202.068604, 48.0], [202.998001, 135.0], [204.003601, 61.0], [207.108704, 184.0], [215.076996, 69.0], [216.651398, 43.0], [217.087296, 637.0], [235.103195, 168.0], [235.997498, 139.0], [240.045898, 58.0], [257.082001, 98.0], [261.022308, 107.0], [290.064301, 75.0], [295.008698, 46.0], [310.986786, 49.0], [331.133392, 100.0], [371.154602, 72.0], [378.12381, 52.0], [399.060394, 55.0], [415.144714, 308.0], [417.138794, 41.0], [437.124786, 302.0], [438.1297, 70.0], [634.168701, 114.0], [635.161499, 90.0], [635.227417, 73.0], [852.285828, 68.0], [853.370789, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 341.1838 Da; putative annotation: N/A; putative formula: C17H27NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_G7:scan:1158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338373", "EXTRACTSCAN": "16834", "SCANS": "16834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9610000000-ad87ba4f6b77937e30b4"}, "peaks": [[54.8811, 199.0], [59.0131, 549.0], [64.988403, 169.0], [71.013199, 492.0], [89.024002, 999.0], [99.0084, 278.0], [101.0242, 220.0], [118.896004, 226.0], [129.342606, 236.0], [142.792603, 232.0], [149.045898, 311.0], [162.3508, 252.0], [193.175797, 224.0], [197.775604, 215.0], [221.783295, 220.0], [228.955093, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 370.1179 Da; putative annotation: N/A; putative formula: C28H18O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G3_RG3_01_8389:scan:224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338374", "EXTRACTSCAN": "16835", "SCANS": "16835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0970000000-cb0d8969dd1b4af1d5e9"}, "peaks": [[101.022797, 274.0], [137.062393, 154.0], [149.044296, 152.0], [159.639496, 50.0], [161.040298, 147.0], [165.052795, 183.0], [179.058304, 216.0], [193.050995, 179.0], [221.074493, 144.0], [225.079803, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 354.0144 Da; putative annotation: N/A; putative formula: C18H6N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_080:scan:2942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338375", "EXTRACTSCAN": "16836", "SCANS": "16836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-9300000000-5c5e7016549ec3a37b6e"}, "peaks": [[57.033798, 279.0], [59.0126, 999.0], [69.033501, 320.0], [71.012901, 418.0], [72.992104, 417.0], [73.028999, 235.0], [75.007301, 586.0], [80.963402, 207.0], [85.027901, 500.0], [87.007401, 288.0], [96.958504, 985.0], [97.027802, 645.0], [113.022301, 322.0], [115.037903, 272.0], [116.927101, 399.0], [123.042801, 233.0], [125.060402, 244.0], [151.073593, 247.0], [159.027603, 349.0], [175.068497, 257.0], [178.221497, 174.0], [213.445496, 194.0], [243.140503, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 57.9661 Da; putative annotation: N/A; putative formula: CH-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Contacto:scan:2847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338376", "EXTRACTSCAN": "16837", "SCANS": "16837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-1690000000-7952e53a423f30b65ba0"}, "peaks": [[62.4529, 37.0], [69.578499, 36.0], [86.091003, 35.0], [96.987297, 36.0], [103.2118, 33.0], [113.062202, 34.0], [116.042099, 38.0], [141.092102, 507.0], [181.083893, 186.0], [199.043106, 58.0], [209.079407, 999.0], [225.179001, 157.0], [267.189301, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 649.605 Da; putative annotation: N/A; putative formula: C42H75N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "828.661000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:7063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338377", "EXTRACTSCAN": "16838", "SCANS": "16838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l99-9501500000-1d579ea21dd0f78c0936"}, "peaks": [[51.773602, 188.0], [58.743599, 172.0], [59.014099, 999.0], [61.006302, 204.0], [68.9842, 201.0], [71.014503, 447.0], [84.254402, 171.0], [89.024498, 847.0], [96.658997, 174.0], [101.024597, 421.0], [116.9291, 704.0], [119.036003, 502.0], [179.057602, 215.0], [187.509506, 161.0], [323.332092, 315.0], [329.542206, 208.0], [332.533386, 164.0], [424.380096, 592.0], [425.384705, 755.0], [453.102112, 295.0], [471.114594, 249.0], [494.769104, 180.0], [667.615784, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 15.0297 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:1500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338378", "EXTRACTSCAN": "16839", "SCANS": "16839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0970000000-3fc1ce11acd297e130cc"}, "peaks": [[51.765499, 16.0], [79.461998, 13.0], [108.028198, 13.0], [108.044098, 20.0], [136.015503, 23.0], [144.843903, 13.0], [150.031693, 16.0], [151.075607, 36.0], [166.026505, 47.0], [174.032501, 31.0], [177.018707, 41.0], [178.026306, 56.0], [179.070602, 111.0], [181.051697, 18.0], [189.055206, 215.0], [191.034195, 92.0], [192.042297, 507.0], [207.065903, 999.0], [222.089401, 34.0], [222.225098, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-hydroxy-1H-indole-3-carboxylate (delta mass: 18.0099 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_13:scan:871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338379", "EXTRACTSCAN": "16840", "SCANS": "16840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-00e82f24489403a2f731"}, "peaks": [[72.537201, 25.0], [72.540703, 27.0], [77.910896, 19.0], [90.152199, 18.0], [92.671097, 17.0], [108.573898, 19.0], [147.0439, 70.0], [162.055405, 75.0], [175.026703, 29.0], [176.035095, 72.0], [178.885803, 24.0], [190.049393, 999.0], [193.037399, 92.0], [208.026001, 31.0], [208.059601, 307.0], [208.097198, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 54.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S069:scan:2443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338380", "EXTRACTSCAN": "16841", "SCANS": "16841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-43d2fa1acaffd54ebc6c"}, "peaks": [[101.028297, 78.0], [103.002899, 39.0], [108.996803, 81.0], [113.030701, 83.0], [142.964905, 31.0], [175.029404, 103.0], [176.898102, 188.0], [178.892502, 69.0], [191.019608, 36.0], [191.047897, 72.0], [191.059601, 178.0], [191.065903, 179.0], [193.035797, 999.0], [195.046097, 72.0], [195.055099, 162.0], [214.868195, 76.0], [228.975006, 118.0], [236.876602, 120.0], [242.884598, 323.0], [244.904602, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 104.0491 Da; putative annotation: N/A; putative formula: C5H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "654.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_30_NEG_MIX_Lip_05:scan:3858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338381", "EXTRACTSCAN": "16842", "SCANS": "16842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fxx-0090050000-975829d244e5b1d8162c"}, "peaks": [[102.959801, 55.0], [103.046898, 28.0], [181.185898, 63.0], [237.223007, 364.0], [251.243103, 445.0], [263.236908, 151.0], [266.250305, 25.0], [267.261505, 38.0], [268.2659, 259.0], [268.29129, 19.0], [269.253693, 229.0], [294.282196, 999.0], [308.316895, 41.0], [310.275513, 163.0], [310.290405, 75.0], [502.497589, 261.0], [502.520599, 35.0], [518.477722, 35.0], [518.501099, 230.0], [520.512817, 501.0], [532.522278, 54.0], [550.511719, 135.0], [550.527527, 244.0], [550.552917, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 44.0266 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:2559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338382", "EXTRACTSCAN": "16843", "SCANS": "16843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bc-1900000000-4927f11f781abd8b3c83"}, "peaks": [[78.959999, 101.0], [86.025497, 247.0], [92.051201, 319.0], [116.051804, 999.0], [129.055893, 195.0], [130.066803, 65.0], [130.084793, 130.0], [142.066895, 340.0], [143.121704, 91.0], [144.080902, 251.0], [154.065994, 130.0], [156.068893, 380.0], [167.064697, 98.0], [169.082397, 37.0], [171.090393, 733.0], [215.084503, 223.0], [259.112305, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 163.8311 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000787:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338383", "EXTRACTSCAN": "16844", "SCANS": "16844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8749000000-3247cf3a51b1deaed0c1"}, "peaks": [[58.298698, 11.0], [59.012402, 376.0], [59.542702, 11.0], [61.9869, 15.0], [63.592701, 11.0], [68.114304, 14.0], [71.012398, 43.0], [78.957901, 15.0], [89.022797, 187.0], [89.381302, 14.0], [92.926697, 16.0], [94.923698, 420.0], [97.719498, 24.0], [101.023003, 28.0], [108.902603, 13.0], [111.898903, 12.0], [113.022697, 41.0], [116.971001, 119.0], [118.968399, 106.0], [119.033501, 78.0], [143.033203, 40.0], [152.994202, 15.0], [161.0448, 55.0], [170.153503, 11.0], [176.9272, 76.0], [177.0914, 57.0], [179.055695, 255.0], [186.577499, 11.0], [193.717407, 11.0], [198.975204, 16.0], [200.972107, 14.0], [212.994003, 44.0], [233.581894, 13.0], [242.175797, 51.0], [255.231796, 18.0], [258.930511, 93.0], [273.225586, 12.0], [279.232086, 76.0], [280.234985, 44.0], [281.247803, 144.0], [283.265106, 52.0], [284.26709, 42.0], [307.263489, 76.0], [341.108185, 999.0], [341.221588, 20.0], [363.091614, 96.0], [423.109802, 18.0], [445.368896, 26.0], [479.558502, 12.0], [504.303711, 13.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 741.7595 Da; putative annotation: N/A; putative formula: C38H91N15O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "910.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P13:scan:18373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338384", "EXTRACTSCAN": "16845", "SCANS": "16845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0o6r-0504000091-1b707b38d28e6f43d3ac"}, "peaks": [[149.168198, 122.0], [151.041107, 999.0], [309.313599, 877.0], [423.241211, 122.0], [864.79657, 707.0], [864.805908, 268.0], [865.810913, 414.0], [866.255127, 329.0], [910.813416, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-1H-indole (delta mass: 396.2513 Da; putative annotation: N/A; putative formula: C22H36O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338385", "EXTRACTSCAN": "16846", "SCANS": "16846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2901010000-a624fd809abe0269c024"}, "peaks": [[57.034, 47.0], [60.009399, 19.0], [61.987801, 20.0], [68.891998, 18.0], [70.006302, 20.0], [70.010399, 26.0], [71.049599, 24.0], [75.603897, 25.0], [78.958801, 33.0], [79.055, 24.0], [83.049896, 33.0], [90.439003, 21.0], [92.041199, 78.0], [97.028099, 23.0], [97.066101, 28.0], [113.0634, 24.0], [121.049896, 32.0], [130.072998, 113.0], [131.067993, 999.0], [132.070801, 29.0], [133.051102, 32.0], [133.763, 21.0], [141.0522, 67.0], [142.906403, 29.0], [157.050003, 57.0], [171.433502, 24.0], [173.951096, 24.0], [189.024902, 27.0], [255.134201, 53.0], [351.232697, 45.0], [354.207397, 32.0], [385.968811, 28.0], [394.237701, 89.0], [509.302887, 65.0], [510.301788, 42.0], [527.30603, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Trifluoroacetylpyrrole (delta mass: 319.1337 Da; putative annotation: N/A; putative formula: C17H22NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338386", "EXTRACTSCAN": "16847", "SCANS": "16847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9600100000-9c67848b5018a64df11a"}, "peaks": [[51.029701, 186.0], [59.0135, 236.0], [67.240097, 202.0], [68.995598, 388.0], [75.158997, 246.0], [76.277397, 196.0], [76.970596, 271.0], [79.957901, 346.0], [83.183197, 224.0], [91.989098, 309.0], [99.926498, 264.0], [112.041496, 999.0], [136.078201, 397.0], [141.923798, 240.0], [162.024399, 331.0], [341.219696, 292.0], [449.473389, 258.0], [475.884613, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 145.0533 Da; putative annotation: N/A; putative formula: C2H7N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_35NEG:scan:3910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338387", "EXTRACTSCAN": "16848", "SCANS": "16848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-3903000000-0c0ebd0da9f7590f091c"}, "peaks": [[56.190399, 39.0], [71.013702, 104.0], [71.0159, 31.0], [71.061699, 34.0], [72.992897, 111.0], [73.029404, 92.0], [81.303497, 32.0], [85.029602, 186.0], [89.024498, 75.0], [95.013901, 52.0], [101.024498, 86.0], [101.7369, 36.0], [113.021103, 35.0], [113.024696, 406.0], [118.7304, 31.0], [119.613899, 34.0], [127.699501, 31.0], [131.035202, 121.0], [158.018402, 31.0], [165.839096, 29.0], [175.025604, 37.0], [193.026703, 70.0], [193.036102, 999.0], [194.433395, 30.0], [232.205002, 34.0], [235.911896, 33.0], [338.068207, 49.0], [338.089905, 799.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 118.0417 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58LM_BESC-833-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run163:scan:3906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338388", "EXTRACTSCAN": "16849", "SCANS": "16849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-4396000000-3671c2bb1de394689ecd"}, "peaks": [[52.950298, 17.0], [56.483501, 20.0], [59.013199, 42.0], [63.191399, 21.0], [71.013298, 66.0], [75.008003, 53.0], [85.029198, 84.0], [87.008598, 209.0], [89.0242, 42.0], [95.013397, 35.0], [98.473701, 21.0], [99.0084, 35.0], [113.024498, 157.0], [117.018402, 21.0], [135.045197, 59.0], [148.893402, 21.0], [149.024704, 25.0], [164.047806, 134.0], [175.024796, 31.0], [179.070999, 48.0], [207.029297, 56.0], [208.037094, 39.0], [222.053696, 54.0], [223.061203, 427.0], [249.0616, 160.0], [267.072296, 630.0], [273.217804, 21.0], [274.717407, 23.0], [282.686615, 25.0], [306.637695, 22.0], [339.715393, 23.0], [385.113892, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxy-3-(7-hydroxyheptyl)-6-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 144.1112 Da; putative annotation: N/A; putative formula: C4H12N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_26:scan:29445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338389", "EXTRACTSCAN": "16850", "SCANS": "16850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-0002900000-96515306b570ccee9911"}, "peaks": [[321.135193, 841.0], [375.247314, 646.0], [419.237091, 810.0], [419.243591, 694.0], [419.243591, 828.0], [420.242889, 597.0], [421.253204, 749.0], [422.140594, 140.0], [447.226898, 420.0], [447.230194, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338390", "EXTRACTSCAN": "16851", "SCANS": "16851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-48f67dbe5be8f76e6b19"}, "peaks": [[59.018501, 24.0], [72.009102, 25.0], [101.028, 54.0], [103.055801, 23.0], [131.036301, 14.0], [134.046799, 24.0], [147.0448, 86.0], [148.031403, 10.0], [148.0466, 82.0], [164.071503, 999.0], [165.078094, 77.0], [182.027405, 17.0], [191.076599, 17.0], [206.0849, 30.0], [265.105896, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 214.0245 Da; putative annotation: N/A; putative formula: C5H11O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338391", "EXTRACTSCAN": "16852", "SCANS": "16852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-ccddd390327c2b6b069a"}, "peaks": [[71.012299, 640.0], [72.991501, 72.0], [73.028, 195.0], [75.007202, 133.0], [79.017502, 17.0], [81.033203, 24.0], [83.012497, 102.0], [85.028, 335.0], [87.007202, 942.0], [89.022903, 999.0], [95.012398, 173.0], [97.028, 202.0], [99.007301, 830.0], [99.043404, 16.0], [101.022903, 585.0], [105.017998, 45.0], [111.007401, 296.0], [113.022903, 677.0], [115.002098, 30.0], [115.038696, 36.0], [117.017998, 126.0], [119.033501, 309.0], [123.007301, 89.0], [125.022903, 48.0], [127.0028, 20.0], [129.017899, 320.0], [131.0336, 151.0], [141.018005, 919.0], [143.033493, 165.0], [149.044403, 26.0], [155.034607, 19.0], [157.013596, 35.0], [159.028702, 874.0], [161.031906, 23.0], [161.044403, 298.0], [171.029099, 18.0], [177.039505, 227.0], [179.055099, 759.0], [197.020798, 21.0], [201.040298, 25.0], [213.016495, 73.0], [213.039307, 19.0], [215.033295, 20.0], [219.050705, 33.0], [221.065994, 35.0], [261.062988, 21.0], [279.072205, 43.0], [321.082886, 66.0], [339.091492, 105.0], [375.069214, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 214.025 Da; putative annotation: N/A; putative formula: C6H7N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:67", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338392", "EXTRACTSCAN": "16853", "SCANS": "16853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044l-9600000000-360348f83e5e85f291fb"}, "peaks": [[52.960201, 171.0], [57.183601, 221.0], [59.012402, 629.0], [60.696098, 195.0], [63.042099, 212.0], [69.619499, 233.0], [69.622101, 999.0], [71.012497, 844.0], [73.028397, 251.0], [75.956902, 168.0], [78.957703, 496.0], [81.128304, 190.0], [83.1381, 202.0], [85.028099, 461.0], [86.360001, 165.0], [87.007301, 395.0], [89.023102, 257.0], [96.777901, 279.0], [97.028198, 192.0], [99.007401, 615.0], [101.022903, 621.0], [113.023102, 849.0], [118.849098, 228.0], [138.396896, 185.0], [141.017899, 817.0], [159.028595, 490.0], [161.044495, 667.0], [177.039795, 333.0], [179.054993, 478.0], [190.932297, 185.0], [262.097687, 206.0], [285.832397, 216.0], [341.109406, 611.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 442.1259 Da; putative annotation: N/A; putative formula: C15H26N2O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338393", "EXTRACTSCAN": "16854", "SCANS": "16854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-1900001000-21cd5555551045145f35"}, "peaks": [[57.033798, 45.0], [63.0233, 17.0], [65.002602, 161.0], [71.013298, 22.0], [80.916496, 55.0], [83.013496, 77.0], [85.598, 10.0], [87.008598, 81.0], [93.034203, 11.0], [107.006699, 21.0], [107.013802, 354.0], [109.029404, 64.0], [119.245796, 11.0], [121.029503, 14.0], [125.0243, 416.0], [132.020905, 15.0], [133.029495, 209.0], [134.037399, 20.0], [135.045197, 999.0], [137.023895, 12.0], [151.003601, 907.0], [153.019608, 25.0], [161.024307, 628.0], [165.019196, 33.0], [169.014893, 15.0], [177.019104, 43.0], [177.055801, 17.0], [178.998703, 15.0], [179.035202, 75.0], [193.300598, 13.0], [221.043793, 14.0], [259.061096, 30.0], [269.044312, 17.0], [274.885193, 11.0], [275.054413, 12.0], [287.056213, 310.0], [303.049408, 17.0], [305.495087, 13.0], [323.076904, 327.0], [449.108307, 120.0], [475.085693, 32.0], [501.104004, 31.0], [593.129822, 27.0], [611.140503, 721.0], [611.303589, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 291.0957 Da; putative annotation: N-ACETYLNEURAMINATE; putative formula: C11H17NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338394", "EXTRACTSCAN": "16855", "SCANS": "16855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9642040000-7d7cccf33aa7b22b6abe"}, "peaks": [[56.799801, 10.0], [59.0135, 29.0], [87.008598, 999.0], [89.024498, 12.0], [98.060997, 38.0], [100.040398, 29.0], [101.0242, 31.0], [109.029099, 12.0], [119.034897, 121.0], [126.056198, 33.0], [138.056396, 25.0], [142.050797, 38.0], [150.056702, 18.0], [168.066803, 14.0], [170.0457, 339.0], [175.025604, 11.0], [180.066803, 23.0], [192.066803, 32.0], [194.046295, 11.0], [200.057007, 29.0], [202.071503, 10.0], [210.077301, 30.0], [212.0569, 19.0], [220.082397, 43.0], [254.068207, 32.0], [272.07901, 28.0], [290.088409, 384.0], [308.098999, 306.0], [380.120789, 29.0], [410.129913, 87.0], [493.170013, 26.0], [511.177704, 220.0], [519.18219, 40.0], [537.193176, 50.0], [581.181885, 93.0], [599.194397, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 38:4 (delta mass: 304.2356 Da; putative annotation: 5-[(1S,2R,4aR)-5-(Hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpentanoic acid; putative formula: C20H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.724000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project04_P_A_QC_NIST_L_018_NEG_13Oct17_Lola-WCSH5805:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338395", "EXTRACTSCAN": "16856", "SCANS": "16856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019013000-51c0d4dc0c6eab649a75"}, "peaks": [[205.164093, 18.0], [252.892197, 11.0], [259.213989, 87.0], [283.280792, 11.0], [285.20639, 19.0], [303.234497, 999.0], [304.222504, 48.0], [329.235687, 160.0], [401.258209, 49.0], [419.238312, 15.0], [576.410583, 11.0], [577.543518, 46.0], [581.276978, 24.0], [584.445984, 20.0], [585.495789, 76.0], [602.489685, 95.0], [603.508118, 372.0], [815.631226, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 614.3809 Da; putative annotation: (3.beta.,5.Xi.,9.Xi.,18.Xi.)-28-Hydroxy-28-oxoolean-12-en-3-yl .beta.-D-glucopyranosiduronic acid; putative formula: C36H54O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D1_245:scan:1359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338396", "EXTRACTSCAN": "16857", "SCANS": "16857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9300000020-c5de191d4d067a30744f"}, "peaks": [[54.357601, 91.0], [55.017899, 128.0], [57.0336, 109.0], [59.013, 431.0], [71.0131, 713.0], [72.992203, 784.0], [75.008102, 449.0], [85.029099, 720.0], [87.008301, 239.0], [89.024101, 173.0], [90.791603, 102.0], [93.113998, 128.0], [98.616898, 109.0], [99.0084, 221.0], [113.0242, 930.0], [115.003601, 119.0], [124.968399, 116.0], [166.871399, 126.0], [175.024704, 151.0], [193.035706, 342.0], [290.236115, 142.0], [351.057495, 196.0], [413.971008, 131.0], [645.361572, 151.0], [807.416016, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 176.0689 Da; putative annotation: METHYL BETA-GALACTOSIDE; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338397", "EXTRACTSCAN": "16858", "SCANS": "16858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9842000000-e4d1c6091df3d11238e7"}, "peaks": [[51.133999, 117.0], [57.082199, 121.0], [57.388901, 105.0], [57.672501, 89.0], [59.0126, 363.0], [61.887798, 95.0], [69.0849, 101.0], [71.012604, 354.0], [73.028198, 225.0], [75.0075, 256.0], [85.028297, 353.0], [87.0075, 420.0], [89.023201, 247.0], [97.804703, 110.0], [99.0075, 114.0], [101.023102, 227.0], [101.980698, 104.0], [103.002899, 190.0], [113.0233, 683.0], [129.018097, 311.0], [142.264099, 99.0], [144.463699, 105.0], [149.560394, 105.0], [163.176895, 160.0], [163.261703, 97.0], [172.089798, 96.0], [175.024002, 152.0], [186.296204, 112.0], [193.071198, 380.0], [202.892593, 105.0], [220.056595, 999.0], [225.632401, 113.0], [287.996185, 119.0], [290.710999, 126.0], [291.070709, 134.0], [338.525513, 108.0], [340.936615, 113.0], [342.474609, 109.0], [368.756805, 134.0], [369.103699, 415.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 500.2789 Da; putative annotation: N/A; putative formula: C30H36N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338398", "EXTRACTSCAN": "16859", "SCANS": "16859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fir-5941218000-b3d4ae85b858d82e6dd4"}, "peaks": [[59.012402, 361.0], [71.012398, 369.0], [73.028198, 88.0], [89.023201, 389.0], [101.023003, 299.0], [101.358101, 81.0], [110.349899, 80.0], [113.023102, 249.0], [119.0336, 167.0], [126.055, 297.0], [141.091003, 198.0], [143.106796, 99.0], [153.091797, 101.0], [161.044693, 259.0], [179.055893, 251.0], [204.033295, 491.0], [205.036804, 181.0], [299.165192, 308.0], [337.486298, 92.0], [339.197693, 196.0], [411.256592, 113.0], [443.27951, 116.0], [471.276611, 373.0], [501.252014, 234.0], [633.328979, 911.0], [679.335388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 253.1403 Da; putative annotation: N/A; putative formula: C8H15N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338399", "EXTRACTSCAN": "16860", "SCANS": "16860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-6912700000-00be560dbdf2d7a23d7c"}, "peaks": [[55.797798, 37.0], [59.012501, 149.0], [67.870499, 210.0], [71.012497, 151.0], [80.835899, 39.0], [89.0233, 300.0], [90.026497, 75.0], [97.006104, 34.0], [101.023102, 132.0], [113.023804, 69.0], [118.731102, 36.0], [119.033897, 141.0], [120.0373, 51.0], [143.033997, 44.0], [153.0914, 48.0], [154.0952, 51.0], [161.044403, 94.0], [162.048706, 45.0], [179.055496, 440.0], [180.058899, 132.0], [225.061905, 78.0], [237.452499, 41.0], [282.372498, 36.0], [386.190796, 362.0], [419.596893, 39.0], [432.196686, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 101.0489 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338400", "EXTRACTSCAN": "16861", "SCANS": "16861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-9740000000-6818d8cb9b383b7b3406"}, "peaks": [[57.033699, 161.0], [59.012798, 562.0], [69.0336, 224.0], [71.012802, 999.0], [72.992104, 301.0], [73.028503, 642.0], [75.007896, 195.0], [79.956398, 237.0], [80.964104, 783.0], [83.013, 233.0], [85.028503, 511.0], [87.007698, 499.0], [89.023499, 161.0], [92.928001, 418.0], [96.959099, 732.0], [97.028503, 376.0], [99.007896, 213.0], [99.044197, 272.0], [99.924797, 208.0], [100.039497, 324.0], [100.925003, 215.0], [101.0233, 679.0], [103.919296, 215.0], [109.028503, 499.0], [111.007896, 470.0], [111.044197, 229.0], [113.023499, 377.0], [123.044296, 201.0], [127.0392, 276.0], [129.018494, 989.0], [139.039307, 157.0], [143.034393, 224.0], [151.039505, 232.0], [152.894501, 249.0], [161.0448, 194.0], [169.049896, 165.0], [171.029404, 192.0], [177.066605, 159.0], [196.884705, 182.0], [206.861099, 248.0], [218.103195, 913.0], [219.845306, 343.0], [221.093307, 249.0], [234.916702, 235.0], [245.859497, 245.0], [263.02301, 197.0], [263.059387, 209.0], [263.078796, 639.0], [263.104187, 251.0], [263.871094, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 79.8817 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.904000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:8894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338401", "EXTRACTSCAN": "16862", "SCANS": "16862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002v-9388000000-d9e538ee0dca97803767"}, "peaks": [[78.959503, 478.0], [96.669403, 11.0], [96.970497, 911.0], [138.981003, 74.0], [150.9823, 56.0], [158.926895, 269.0], [162.981903, 11.0], [168.991806, 51.0], [176.937195, 156.0], [204.993698, 32.0], [223.003799, 197.0], [240.245499, 10.0], [241.014801, 982.0], [259.026215, 170.0], [302.97171, 19.0], [320.981415, 285.0], [338.991913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 623.3945 Da; putative annotation: N/A; putative formula: C37H49N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SFG-WM_n:scan:3983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338402", "EXTRACTSCAN": "16863", "SCANS": "16863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9783100000-a9425ea60fce9df08ad0"}, "peaks": [[75.485298, 75.0], [83.013, 156.0], [87.007797, 911.0], [100.0261, 66.0], [101.022797, 72.0], [126.055199, 115.0], [138.055496, 89.0], [142.049896, 182.0], [154.049301, 96.0], [168.065903, 168.0], [170.0439, 91.0], [183.780197, 68.0], [223.537292, 76.0], [290.087799, 999.0], [305.020905, 146.0], [305.058289, 174.0], [398.547699, 72.0], [449.812592, 80.0], [472.030212, 79.0], [860.390015, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 534.2097 Da; putative annotation: N/A; putative formula: C25H30N10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:7724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338403", "EXTRACTSCAN": "16864", "SCANS": "16864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2902000000-4146d8b67e8f30da9338"}, "peaks": [[59.013199, 197.0], [71.013298, 43.0], [87.008499, 34.0], [89.024002, 59.0], [93.034203, 100.0], [94.037498, 10.0], [101.024101, 55.0], [111.044998, 23.0], [113.0243, 24.0], [119.034897, 31.0], [125.024101, 12.0], [163.039993, 60.0], [163.112793, 27.0], [169.014008, 22.0], [173.045303, 110.0], [181.014404, 13.0], [191.055893, 999.0], [192.059204, 68.0], [207.1026, 63.0], [275.019196, 11.0], [300.998993, 11.0], [337.092712, 86.0], [338.096588, 17.0], [387.16571, 253.0], [388.169403, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 354.0397 Da; putative annotation: N/A; putative formula: C20H10N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338404", "EXTRACTSCAN": "16865", "SCANS": "16865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9601100000-1258c07957e338f763d9"}, "peaks": [[59.013802, 848.0], [71.013802, 999.0], [78.959297, 266.0], [89.024498, 619.0], [92.448601, 274.0], [97.552902, 230.0], [101.024399, 945.0], [142.712997, 283.0], [149.045898, 622.0], [161.046005, 333.0], [172.802002, 250.0], [220.744003, 290.0], [304.834991, 306.0], [341.062408, 362.0], [473.083588, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 374.1368 Da; putative annotation: N/A; putative formula: C15H19N8O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B2p:scan:3238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338405", "EXTRACTSCAN": "16866", "SCANS": "16866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6903030000-fc2510c2d2ce5fd2fa9c"}, "peaks": [[59.012402, 320.0], [61.9869, 74.0], [68.693497, 220.0], [71.012299, 293.0], [73.796303, 29.0], [77.2015, 34.0], [85.027901, 36.0], [89.022903, 567.0], [96.481102, 47.0], [101.023003, 147.0], [113.0233, 116.0], [119.033699, 260.0], [125.957703, 34.0], [131.033707, 37.0], [143.033005, 57.0], [146.035599, 116.0], [161.045197, 116.0], [161.059692, 490.0], [165.054703, 149.0], [166.062897, 33.0], [167.070099, 79.0], [179.055099, 753.0], [179.070297, 40.0], [218.371094, 30.0], [327.12381, 999.0], [328.12619, 41.0], [407.078186, 143.0], [507.1875, 438.0], [533.437805, 33.0], [552.21228, 52.0], [553.223816, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:4 (delta mass: 537.5125 Da; putative annotation: N/A; putative formula: C34H67NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1304.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-02:scan:3612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338406", "EXTRACTSCAN": "16867", "SCANS": "16867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0135000900-2e7195f17ca5e48458f6"}, "peaks": [[95.524902, 13.0], [140.0121, 46.0], [152.835007, 12.0], [160.990494, 14.0], [196.037704, 40.0], [198.139404, 16.0], [258.856415, 13.0], [259.243011, 49.0], [283.230103, 27.0], [283.264587, 420.0], [300.959106, 57.0], [303.233795, 590.0], [303.273285, 31.0], [304.236115, 24.0], [309.084412, 13.0], [339.39859, 13.0], [435.454712, 15.0], [480.310211, 34.0], [766.54071, 999.0], [766.671326, 14.0], [767.540588, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 310.1414 Da; putative annotation: N/A; putative formula: C16H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:1510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338407", "EXTRACTSCAN": "16868", "SCANS": "16868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-0900020000-e8b4e53318aa99b56805"}, "peaks": [[59.013401, 67.0], [61.9874, 39.0], [71.013298, 56.0], [73.028503, 11.0], [75.007698, 24.0], [83.013397, 41.0], [85.0289, 52.0], [87.008202, 15.0], [89.024101, 15.0], [95.013397, 30.0], [99.008301, 10.0], [101.024498, 51.0], [109.029404, 15.0], [111.008598, 58.0], [112.985802, 25.0], [113.024498, 24.0], [121.029503, 291.0], [123.008598, 75.0], [123.045799, 13.0], [125.0242, 10.0], [127.003403, 46.0], [136.9888, 51.0], [137.025101, 136.0], [138.031601, 81.0], [139.004501, 46.0], [139.039902, 36.0], [153.055801, 495.0], [154.026596, 14.0], [155.034195, 12.0], [161.024902, 27.0], [165.054901, 86.0], [165.093002, 188.0], [166.998703, 38.0], [167.035706, 44.0], [168.006302, 32.0], [169.014603, 10.0], [177.040695, 14.0], [180.080093, 35.0], [181.014404, 89.0], [182.021103, 159.0], [183.029205, 174.0], [195.101593, 12.0], [197.044296, 999.0], [225.042099, 42.0], [255.052597, 14.0], [311.077301, 45.0], [341.085388, 47.0], [343.067688, 14.0], [492.16861, 35.0], [507.189514, 830.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 500.1424 Da; putative annotation: N/A; putative formula: C26H29O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:3596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338408", "EXTRACTSCAN": "16869", "SCANS": "16869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-3910000000-37cf794f0499a8d8be3c"}, "peaks": [[44.998901, 21.0], [57.032398, 41.0], [59.0117, 62.0], [71.012604, 82.0], [71.697601, 21.0], [73.0233, 41.0], [83.014801, 41.0], [85.026901, 167.0], [87.006798, 82.0], [89.0214, 933.0], [95.008904, 41.0], [99.006203, 21.0], [101.027298, 134.0], [107.034103, 41.0], [113.021599, 914.0], [119.030899, 208.0], [131.035004, 126.0], [141.018799, 62.0], [143.028595, 82.0], [147.024307, 41.0], [149.040298, 41.0], [153.014297, 21.0], [159.026398, 517.0], [161.046005, 452.0], [175.030701, 41.0], [177.042603, 62.0], [178.506104, 21.0], [179.056702, 999.0], [185.220703, 21.0], [189.032898, 21.0], [201.037201, 21.0], [207.057495, 41.0], [219.038101, 21.0], [225.058701, 103.0], [231.047806, 21.0], [237.061401, 82.0], [249.069702, 21.0], [261.067993, 41.0], [279.070892, 41.0], [281.074799, 21.0], [291.091309, 21.0], [309.075592, 21.0], [311.102386, 41.0], [324.059998, 21.0], [325.004395, 18.0], [339.083313, 135.0], [339.194611, 41.0], [345.017212, 18.0], [385.1138, 21.0], [678.982605, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE (delta mass: 427.0355 Da; putative annotation: N/A; putative formula: C12H17N3O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS265:Person28_blood_youth_NEG:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338409", "EXTRACTSCAN": "16870", "SCANS": "16870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000910000-8d7de32b11862d6cd2a7"}, "peaks": [[328.0354, 27.0], [328.039886, 51.0], [328.044403, 66.0], [328.048889, 60.0], [328.053406, 38.0], [328.057892, 15.0], [407.993805, 12.0], [408.0, 34.0], [408.006195, 57.0], [408.012512, 67.0], [408.018707, 56.0], [408.024902, 31.0], [408.031189, 10.0], [425.999207, 78.0], [426.005798, 328.0], [426.012512, 707.0], [426.019104, 999.0], [426.025787, 991.0], [426.03241, 688.0], [426.039093, 307.0], [426.045685, 62.0], [427.017914, 12.0], [427.024597, 15.0], [427.031311, 14.0], [505.964294, 51.0], [505.9729, 133.0], [505.981506, 215.0], [505.990112, 241.0], [505.99881, 191.0], [506.007385, 102.0], [506.015991, 30.0], [755.073181, 12.0], [755.088928, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 330.1675 Da; putative annotation: N/A; putative formula: C16H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:2750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338410", "EXTRACTSCAN": "16871", "SCANS": "16871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900700000-a0b36ed74d0e23bcff1d"}, "peaks": [[59.013, 22.0], [67.018303, 15.0], [71.013298, 54.0], [72.992798, 23.0], [73.0289, 13.0], [79.018501, 12.0], [83.013298, 14.0], [85.029198, 25.0], [89.024002, 13.0], [95.013901, 29.0], [101.024399, 40.0], [107.014, 31.0], [111.008698, 40.0], [113.024498, 20.0], [123.008904, 204.0], [125.024399, 215.0], [127.003304, 15.0], [136.988205, 22.0], [139.003693, 125.0], [140.011505, 59.0], [151.003799, 117.0], [168.006607, 49.0], [169.014297, 236.0], [211.026093, 28.0], [271.04541, 17.0], [499.182007, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 274.0822 Da; putative annotation: N/A; putative formula: C19H14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338411", "EXTRACTSCAN": "16872", "SCANS": "16872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-5931000000-3ba22d72cf70e6a11f93"}, "peaks": [[56.754501, 77.0], [61.0355, 68.0], [61.390202, 72.0], [63.4744, 83.0], [71.012001, 120.0], [73.027901, 342.0], [87.690903, 94.0], [88.503403, 90.0], [89.023003, 86.0], [90.337799, 81.0], [92.926399, 207.0], [94.979301, 101.0], [97.028, 227.0], [101.022797, 549.0], [113.022697, 485.0], [114.650703, 87.0], [125.023399, 95.0], [143.033203, 200.0], [150.565506, 88.0], [159.064804, 269.0], [161.044403, 999.0], [184.992493, 99.0], [206.257401, 95.0], [225.555099, 105.0], [237.097595, 104.0], [254.984497, 230.0], [272.994598, 274.0], [279.109009, 327.0], [327.010315, 138.0], [349.457397, 98.0], [354.566986, 110.0], [435.125885, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Scutellarein - 20eV (delta mass: 146.1513 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_34_Col_Amb_3h_5ul_ddms2:scan:3559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338412", "EXTRACTSCAN": "16873", "SCANS": "16873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-3baa62b2c4cc1bf7aa40"}, "peaks": [[59.012699, 54.0], [63.0228, 17.0], [71.012703, 44.0], [83.012604, 12.0], [89.023201, 30.0], [93.033401, 25.0], [101.0233, 17.0], [107.012703, 20.0], [113.023003, 18.0], [117.033302, 27.0], [119.033699, 14.0], [143.049194, 21.0], [145.028503, 12.0], [151.002701, 22.0], [154.041397, 29.0], [155.049103, 12.0], [159.044098, 27.0], [167.049103, 13.0], [169.064804, 39.0], [171.044205, 14.0], [173.0233, 13.0], [182.036606, 16.0], [183.044296, 37.0], [185.059799, 27.0], [187.039093, 21.0], [189.054703, 21.0], [205.122192, 20.0], [211.0392, 18.0], [213.054901, 39.0], [214.026306, 20.0], [215.034103, 12.0], [227.034302, 121.0], [229.049698, 23.0], [239.034195, 17.0], [241.050095, 11.0], [243.028793, 27.0], [255.029099, 119.0], [256.032013, 45.0], [257.0448, 35.0], [283.0242, 54.0], [284.027802, 136.0], [285.039886, 999.0], [431.096985, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 365.1114 Da; putative annotation: N/A; putative formula: C20H20N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:3016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338413", "EXTRACTSCAN": "16874", "SCANS": "16874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05v1-7940000000-482c626cb1fbb6ce5706"}, "peaks": [[59.012699, 999.0], [59.945599, 146.0], [60.491402, 142.0], [63.6516, 162.0], [68.221001, 160.0], [71.012703, 745.0], [73.5298, 192.0], [77.581001, 165.0], [86.275597, 147.0], [89.0233, 673.0], [97.028297, 209.0], [101.023201, 376.0], [105.021004, 179.0], [105.057503, 182.0], [107.018402, 178.0], [119.033699, 396.0], [121.033699, 155.0], [131.036499, 575.0], [131.714203, 178.0], [145.052094, 190.0], [145.409698, 172.0], [146.059998, 753.0], [165.167999, 156.0], [173.249298, 156.0], [174.375504, 166.0], [175.510605, 163.0], [179.055099, 290.0], [203.875793, 195.0], [209.193604, 164.0], [216.466995, 169.0], [218.081497, 369.0], [234.076508, 558.0], [234.529602, 184.0], [234.539597, 160.0], [293.931488, 187.0], [372.706909, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 294.074 Da; putative annotation: N/A; putative formula: C14H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_66RM_BESC-847-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run794:scan:2404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338414", "EXTRACTSCAN": "16875", "SCANS": "16875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910260000-4190ae6f790836e84cea"}, "peaks": [[83.050201, 94.0], [93.034599, 30.0], [101.024498, 22.0], [109.029602, 85.0], [111.045197, 361.0], [112.985703, 18.0], [113.024498, 24.0], [121.029602, 25.0], [123.045197, 258.0], [127.040199, 12.0], [137.024506, 146.0], [147.916595, 11.0], [155.035095, 244.0], [161.045593, 69.0], [173.045593, 16.0], [202.078796, 148.0], [202.101105, 16.0], [285.098114, 33.0], [299.077301, 49.0], [317.087708, 40.0], [405.118988, 93.0], [423.129486, 249.0], [449.108795, 47.0], [455.119995, 22.0], [561.160828, 999.0], [717.203125, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 390.1232 Da; putative annotation: N/A; putative formula: C20H23O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2Ra_neg:scan:11086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338415", "EXTRACTSCAN": "16876", "SCANS": "16876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3679000000-b0161f5e17fda3bb52e8"}, "peaks": [[51.1367, 118.0], [60.014, 120.0], [86.1306, 136.0], [89.023399, 201.0], [97.572403, 133.0], [119.034103, 252.0], [124.262901, 143.0], [129.960098, 146.0], [143.034103, 208.0], [179.054199, 498.0], [183.228897, 143.0], [212.193802, 149.0], [253.216599, 220.0], [255.232407, 194.0], [256.235687, 198.0], [262.294098, 163.0], [269.247803, 180.0], [270.833893, 158.0], [276.552399, 163.0], [289.004913, 165.0], [295.261108, 185.0], [341.107697, 999.0], [342.109802, 418.0], [343.113007, 666.0], [706.998779, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 156.0425 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:2874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338416", "EXTRACTSCAN": "16877", "SCANS": "16877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1719000000-b90561e7617fa4a1a26e"}, "peaks": [[59.012501, 79.0], [67.017303, 10.0], [67.8908, 14.0], [79.956001, 14.0], [87.007301, 11.0], [93.033302, 39.0], [96.958801, 11.0], [98.954597, 19.0], [107.048897, 14.0], [109.028297, 35.0], [109.064796, 25.0], [111.043999, 20.0], [116.070503, 15.0], [119.049004, 28.0], [121.028198, 40.0], [135.044098, 111.0], [137.023407, 14.0], [137.059799, 189.0], [151.039093, 15.0], [155.034195, 19.0], [181.049896, 410.0], [207.113602, 45.0], [231.102798, 11.0], [237.123901, 15.0], [275.093689, 10.0], [291.087494, 16.0], [293.10379, 16.0], [293.185791, 25.0], [301.070801, 12.0], [337.092896, 999.0], [337.1297, 54.0], [337.171997, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 432.148 Da; putative annotation: N/A; putative formula: C15H28O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:1678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338417", "EXTRACTSCAN": "16878", "SCANS": "16878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9a-9812110000-a6d2637eb1a14311c3ee"}, "peaks": [[55.017399, 23.0], [57.0331, 18.0], [57.433701, 18.0], [58.0047, 49.0], [59.009998, 25.0], [59.0126, 321.0], [60.799801, 23.0], [69.033096, 58.0], [69.327904, 38.0], [71.012497, 711.0], [72.9916, 18.0], [73.028099, 404.0], [76.881599, 22.0], [81.033203, 69.0], [83.012604, 147.0], [85.028099, 66.0], [87.007401, 82.0], [88.015198, 24.0], [89.023003, 120.0], [95.012398, 52.0], [96.9142, 18.0], [97.028198, 355.0], [100.275803, 18.0], [101.023201, 637.0], [103.038803, 407.0], [110.123802, 18.0], [113.0233, 127.0], [115.038803, 42.0], [125.022697, 38.0], [131.033203, 24.0], [133.049805, 27.0], [143.034103, 135.0], [145.049805, 37.0], [160.578598, 18.0], [161.044601, 999.0], [163.060593, 75.0], [205.070801, 34.0], [210.428802, 22.0], [223.081604, 62.0], [265.092896, 320.0], [273.933105, 21.0], [287.04541, 23.0], [325.11441, 76.0], [385.13501, 637.0], [427.144806, 150.0], [469.157288, 127.0], [481.785614, 18.0], [487.166809, 108.0], [547.18811, 458.0], [593.192688, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 294.112 Da; putative annotation: N/A; putative formula: C9H22N6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:4355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338418", "EXTRACTSCAN": "16879", "SCANS": "16879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-0090000000-715b4a03be92c87e39e6"}, "peaks": [[62.2533, 11.0], [68.860703, 24.0], [68.864304, 22.0], [70.4095, 10.0], [71.012604, 59.0], [80.666, 11.0], [82.246902, 10.0], [94.065002, 12.0], [116.860901, 10.0], [120.080803, 78.0], [122.059998, 137.0], [127.0756, 15.0], [134.096497, 14.0], [136.075607, 12.0], [151.074707, 12.0], [166.087402, 12.0], [192.114899, 37.0], [207.138504, 19.0], [215.119095, 11.0], [218.094894, 19.0], [220.146393, 326.0], [221.154297, 786.0], [236.104996, 611.0], [240.127106, 14.0], [241.133102, 12.0], [243.150604, 38.0], [253.171204, 30.0], [255.150696, 80.0], [275.339386, 11.0], [287.139587, 55.0], [293.175903, 999.0], [316.836792, 10.0], [317.239197, 11.0], [426.872711, 12.0], [445.431488, 12.0], [479.429688, 12.0], [522.927612, 11.0], [553.907227, 13.0], [587.283203, 167.0], [587.352905, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol - 30.0 eV (delta mass: 187.0254 Da; putative annotation: N/A; putative formula: C4H6N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:CQ2-ESIneg_01_30832:scan:801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338419", "EXTRACTSCAN": "16880", "SCANS": "16880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-3902000000-d404702a21786d027374"}, "peaks": [[71.013298, 495.0], [85.217201, 207.0], [89.025703, 450.0], [101.0252, 648.0], [102.407097, 189.0], [119.031998, 531.0], [131.038498, 423.0], [132.047195, 522.0], [133.049194, 333.0], [176.037994, 459.0], [336.040985, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 38.9764 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:9180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338420", "EXTRACTSCAN": "16881", "SCANS": "16881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1908000000-b1fc918f449b59ac7229"}, "peaks": [[57.033798, 93.0], [58.037102, 11.0], [62.741798, 10.0], [63.558601, 10.0], [68.118301, 13.0], [71.371803, 13.0], [80.247704, 13.0], [83.0495, 15.0], [84.461601, 11.0], [88.134201, 11.0], [91.912804, 31.0], [91.915497, 20.0], [101.0242, 16.0], [109.029404, 49.0], [110.5653, 12.0], [121.029297, 175.0], [122.032898, 31.0], [123.0336, 13.0], [149.060501, 206.0], [150.064102, 47.0], [159.544693, 11.0], [160.253098, 13.0], [162.074707, 13.0], [163.076508, 17.0], [164.536301, 12.0], [164.9272, 19.0], [165.055405, 267.0], [165.1996, 12.0], [166.059204, 56.0], [167.061905, 12.0], [177.055496, 36.0], [179.071198, 575.0], [180.074493, 192.0], [181.076294, 41.0], [187.814804, 13.0], [191.005096, 13.0], [286.013092, 15.0], [293.496887, 14.0], [300.984497, 14.0], [300.99881, 999.0], [302.002197, 127.0], [311.128296, 17.0], [319.690887, 16.0], [322.981293, 44.0], [329.139313, 357.0], [330.142487, 170.0], [331.145905, 55.0], [340.980103, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dexanabinol (delta mass: 45.9114 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Mock_12hr_5_PLipid_066_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338421", "EXTRACTSCAN": "16882", "SCANS": "16882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009100000-e24f218f20088407e59c"}, "peaks": [[187.179199, 27.0], [300.342896, 53.0], [325.136108, 20.0], [355.273407, 406.0], [358.083405, 38.0], [372.386597, 21.0], [385.275085, 999.0], [386.946289, 119.0], [399.305511, 23.0], [403.295898, 38.0], [413.177185, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 164.1783 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_B_Sept_m1:scan:1102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338422", "EXTRACTSCAN": "16883", "SCANS": "16883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0015-3915000000-360198906379bea3eb5b"}, "peaks": [[57.029499, 54.0], [59.008701, 270.0], [71.0084, 38.0], [71.044701, 54.0], [73.024498, 38.0], [79.953102, 232.0], [80.961403, 214.0], [83.046303, 51.0], [85.026299, 30.0], [85.062698, 36.0], [95.048798, 50.0], [96.959099, 35.0], [97.064796, 60.0], [109.028603, 78.0], [109.065002, 59.0], [115.0756, 32.0], [119.049301, 67.0], [121.028801, 73.0], [123.044197, 33.0], [124.0065, 105.0], [125.096603, 41.0], [127.1119, 35.0], [135.030502, 48.0], [135.044403, 256.0], [135.080505, 48.0], [137.019897, 47.0], [137.059906, 271.0], [147.044205, 77.0], [155.070908, 50.0], [157.026306, 34.0], [165.054993, 252.0], [171.102097, 226.0], [172.105392, 61.0], [176.996796, 31.0], [179.034302, 106.0], [181.009796, 45.0], [181.050095, 799.0], [183.138702, 32.0], [197.003006, 45.0], [201.016006, 41.0], [201.1129, 88.0], [211.133698, 142.0], [229.143997, 146.0], [230.1474, 30.0], [237.150299, 43.0], [343.212402, 258.0], [344.215912, 285.0], [345.100586, 77.0], [345.136414, 35.0], [345.227997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 328.1615 Da; putative annotation: N/A; putative formula: C27H20O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_BC6_01_3260:scan:472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338423", "EXTRACTSCAN": "16884", "SCANS": "16884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0509000000-884df135fa3f5e7e5ed0"}, "peaks": [[151.037399, 133.0], [163.043701, 156.0], [163.078903, 287.0], [171.624496, 72.0], [179.078293, 112.0], [191.107193, 165.0], [327.163086, 326.0], [328.144409, 193.0], [343.157501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 106.009 Da; putative annotation: N/A; putative formula: C3H6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E2_GE2_01_3041:scan:166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338424", "EXTRACTSCAN": "16885", "SCANS": "16885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-1903000000-e6e23881ff5e631eda19"}, "peaks": [[83.679199, 539.0], [125.801697, 290.0], [137.060196, 999.0], [165.049103, 513.0], [179.052902, 867.0], [345.134186, 545.0], [363.127991, 586.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 494.0489 Da; putative annotation: N/A; putative formula: C9H10N12O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:28_st2a_1h:scan:3851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338425", "EXTRACTSCAN": "16886", "SCANS": "16886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1960000000-222941c4d00d226304d9"}, "peaks": [[71.012802, 195.0], [72.991997, 12.0], [89.038498, 10.0], [93.033302, 34.0], [115.002502, 104.0], [121.028603, 291.0], [132.020599, 13.0], [133.013107, 20.0], [135.044098, 20.0], [147.044296, 37.0], [149.023193, 602.0], [163.0392, 35.0], [164.046799, 431.0], [165.018204, 10.0], [170.969299, 18.0], [179.070602, 46.0], [190.026199, 14.0], [193.013199, 49.0], [205.050003, 34.0], [208.037201, 100.0], [223.060501, 999.0], [261.016602, 22.0], [318.005188, 14.0], [405.048615, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 89.0458 Da; putative annotation: N/A; putative formula: C3H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338426", "EXTRACTSCAN": "16887", "SCANS": "16887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9620000000-ad1d205f003675b3df46"}, "peaks": [[59.012402, 277.0], [71.012299, 168.0], [78.9524, 13.0], [78.957497, 179.0], [79.955902, 24.0], [80.963699, 207.0], [85.027901, 20.0], [86.023102, 14.0], [87.007202, 22.0], [88.038803, 999.0], [88.986603, 14.0], [89.005203, 49.0], [89.022797, 382.0], [96.007401, 31.0], [96.967903, 82.0], [100.038696, 13.0], [101.004898, 20.0], [101.022697, 102.0], [113.022697, 77.0], [113.0336, 15.0], [119.033203, 127.0], [124.0056, 450.0], [131.015396, 28.0], [131.0336, 14.0], [132.028595, 17.0], [136.005798, 44.0], [143.033798, 22.0], [148.908401, 18.0], [149.026001, 100.0], [154.060303, 42.0], [156.875504, 24.0], [161.044006, 25.0], [166.016693, 16.0], [167.036499, 359.0], [171.004501, 128.0], [178.015701, 31.0], [179.054398, 79.0], [181.906998, 15.0], [182.891495, 15.0], [190.060593, 19.0], [194.048004, 22.0], [196.026596, 65.0], [208.027206, 26.0], [221.940002, 14.0], [223.917496, 44.0], [238.037399, 60.0], [250.039398, 15.0], [251.077194, 36.0], [268.049713, 202.0], [268.084808, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 347.2188 Da; putative annotation: N/A; putative formula: C15H25N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_80NEG:scan:5683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338427", "EXTRACTSCAN": "16888", "SCANS": "16888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06e9-9300000000-9ddecf05f3d9b7023c73"}, "peaks": [[57.222301, 609.0], [57.330898, 577.0], [58.046902, 685.0], [59.393398, 620.0], [63.632801, 580.0], [67.114502, 634.0], [69.835098, 646.0], [75.488403, 620.0], [80.095299, 677.0], [83.262001, 594.0], [84.103897, 638.0], [88.714302, 593.0], [97.460098, 633.0], [120.786697, 667.0], [121.378899, 589.0], [157.628906, 609.0], [167.410706, 719.0], [173.473602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 174.1982 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_G4:scan:1440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338428", "EXTRACTSCAN": "16889", "SCANS": "16889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-2900000000-4f7eef3d45349ae25bba"}, "peaks": [[69.030197, 24.0], [69.033997, 492.0], [72.764702, 11.0], [79.018402, 46.0], [81.033997, 66.0], [97.023201, 16.0], [97.029198, 232.0], [107.013702, 319.0], [107.096298, 10.0], [108.021698, 62.0], [121.029503, 991.0], [123.008698, 33.0], [125.0243, 999.0], [125.096901, 24.0], [135.008804, 20.0], [151.003601, 387.0], [152.0121, 25.0], [165.0186, 17.0], [183.917496, 10.0], [187.097397, 20.0], [188.100906, 19.0], [202.116806, 23.0], [222.053406, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 406.1259 Da; putative annotation: N/A; putative formula: C20H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RZM_GW-11047-Clat-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run348:scan:770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338429", "EXTRACTSCAN": "16890", "SCANS": "16890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-1950700000-67ec920d726d9dfdfb28"}, "peaks": [[62.103199, 18.0], [67.3806, 17.0], [68.997597, 18.0], [71.013298, 48.0], [73.029099, 24.0], [83.049698, 111.0], [93.034103, 23.0], [107.014, 115.0], [109.029297, 60.0], [111.045303, 85.0], [113.024597, 28.0], [115.360703, 22.0], [121.029503, 44.0], [123.008698, 25.0], [123.044899, 251.0], [125.024696, 67.0], [125.8256, 23.0], [136.016907, 27.0], [137.024002, 102.0], [145.002197, 23.0], [151.003799, 314.0], [153.019302, 89.0], [155.035202, 160.0], [158.106796, 20.0], [161.045395, 80.0], [163.039902, 47.0], [177.019302, 40.0], [197.061996, 27.0], [201.714706, 22.0], [234.228897, 21.0], [240.343506, 23.0], [242.058395, 500.0], [243.065903, 279.0], [256.5495, 20.0], [285.099091, 28.0], [297.061188, 195.0], [317.087311, 41.0], [405.118805, 999.0], [423.130493, 419.0], [471.981293, 22.0], [640.419678, 22.0], [829.258484, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 1286.6294 Da; putative annotation: N/A; putative formula: C63H98O27)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1435.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_13:scan:2264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338430", "EXTRACTSCAN": "16891", "SCANS": "16891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-7920000000-260e00bf783e1adbf5b2"}, "peaks": [[53.101898, 144.0], [59.012501, 973.0], [61.4963, 149.0], [64.761703, 170.0], [71.012398, 525.0], [73.027702, 164.0], [76.343498, 154.0], [83.371902, 149.0], [89.022903, 378.0], [91.864403, 794.0], [92.161201, 188.0], [100.311996, 204.0], [101.023102, 308.0], [109.695198, 158.0], [113.023201, 418.0], [113.059898, 195.0], [115.038902, 483.0], [118.8881, 167.0], [125.258904, 170.0], [130.571396, 163.0], [130.680893, 248.0], [131.033905, 365.0], [140.035095, 174.0], [143.033401, 999.0], [146.017899, 171.0], [197.002899, 177.0], [202.934097, 205.0], [205.071701, 558.0], [219.572693, 174.0], [270.613312, 185.0], [297.037415, 200.0], [351.129303, 221.0], [392.123688, 206.0], [454.45639, 234.0], [635.348206, 202.0], [737.058472, 209.0], [1119.383057, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 800.3621 Da; putative annotation: N/A; putative formula: C37H53N8O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent4:scan:6875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338431", "EXTRACTSCAN": "16892", "SCANS": "16892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000050-dc4a79d0f45df78fce74"}, "peaks": [[71.012199, 77.0], [71.946297, 22.0], [72.991402, 270.0], [75.007301, 40.0], [85.027603, 138.0], [89.022903, 55.0], [95.0121, 38.0], [95.713303, 44.0], [103.001999, 61.0], [112.927902, 25.0], [113.022797, 468.0], [129.016693, 25.0], [131.033203, 48.0], [133.012695, 125.0], [135.391693, 27.0], [154.994797, 339.0], [156.975601, 32.0], [161.007401, 52.0], [166.994705, 38.0], [175.0233, 95.0], [187.468399, 27.0], [193.034302, 349.0], [271.006989, 40.0], [351.517303, 26.0], [439.319885, 35.0], [461.9198, 29.0], [861.388611, 999.0], [861.555481, 56.0], [917.37323, 125.0], [954.66803, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 124.0157 Da; putative annotation: N/A; putative formula: C6H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:1661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338432", "EXTRACTSCAN": "16893", "SCANS": "16893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9501000000-8e020ea5ee1406c1add0"}, "peaks": [[59.012501, 849.0], [59.336601, 106.0], [70.227699, 115.0], [71.012398, 999.0], [73.028198, 242.0], [75.997803, 129.0], [77.762802, 130.0], [83.012604, 124.0], [85.028198, 544.0], [85.331398, 120.0], [88.038803, 115.0], [89.023102, 158.0], [101.023201, 571.0], [102.462196, 137.0], [103.984596, 134.0], [113.023003, 381.0], [118.267403, 130.0], [118.9543, 120.0], [120.406898, 126.0], [135.536697, 140.0], [161.044403, 222.0], [196.297897, 151.0], [303.073395, 782.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rhizonic acid (delta mass: 58.0418 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-7_neg_1:scan:1269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338433", "EXTRACTSCAN": "16894", "SCANS": "16894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0930000000-7459d55330344da2d76d"}, "peaks": [[53.6982, 36.0], [83.257004, 38.0], [85.768799, 40.0], [122.0364, 999.0], [123.044098, 50.0], [129.492096, 37.0], [133.065201, 85.0], [135.044907, 53.0], [135.862793, 41.0], [136.0522, 315.0], [137.023605, 43.0], [137.060303, 76.0], [141.090805, 55.0], [150.067398, 54.0], [151.0392, 63.0], [151.063095, 63.0], [151.075699, 967.0], [165.054199, 69.0], [165.127808, 87.0], [177.054993, 140.0], [191.107697, 77.0], [193.047302, 103.0], [195.064896, 896.0], [207.066193, 93.0], [209.081207, 165.0], [209.117401, 232.0], [209.152802, 42.0], [224.778503, 88.0], [235.097107, 118.0], [253.072006, 212.0], [253.107407, 948.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1234_Tetrahydro_Beta_carboline_carboxylic_acid (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338434", "EXTRACTSCAN": "16895", "SCANS": "16895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0190000000-72bdb5a974508b8cb973"}, "peaks": [[73.028099, 26.0], [116.070198, 10.0], [143.069901, 27.0], [161.034302, 25.0], [172.075806, 14.0], [173.071106, 36.0], [174.042297, 14.0], [175.050293, 53.0], [185.164703, 16.0], [187.170807, 13.0], [197.117004, 10.0], [213.066299, 40.0], [215.082001, 999.0], [216.077301, 61.0], [241.144394, 10.0], [259.072388, 329.0], [259.117706, 24.0], [259.15509, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 464.3668 Da; putative annotation: N/A; putative formula: C25H48N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E4:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338435", "EXTRACTSCAN": "16896", "SCANS": "16896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9300000000-ab5d06c2f7af056870ce"}, "peaks": [[54.457001, 108.0], [59.0131, 606.0], [59.148998, 125.0], [62.902599, 127.0], [71.0131, 350.0], [82.912804, 116.0], [82.9589, 141.0], [85.0242, 131.0], [85.862999, 127.0], [89.023903, 999.0], [101.0243, 312.0], [113.024696, 131.0], [119.034897, 324.0], [179.056107, 312.0], [184.458496, 130.0], [301.631805, 148.0], [352.536499, 140.0], [408.752197, 165.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 386.1968 Da; putative annotation: N/A; putative formula: C21H22N8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338436", "EXTRACTSCAN": "16897", "SCANS": "16897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-7901020000-4530bb0b0ebfcc1d9dfc"}, "peaks": [[59.014099, 584.0], [71.014, 720.0], [73.0298, 184.0], [83.013397, 140.0], [85.0299, 288.0], [89.024597, 437.0], [101.024803, 999.0], [112.984802, 103.0], [113.025101, 473.0], [119.0373, 195.0], [153.093597, 410.0], [161.045502, 361.0], [165.092499, 192.0], [165.347305, 93.0], [172.954193, 90.0], [223.134903, 136.0], [385.189209, 539.0], [443.097687, 111.0], [547.253418, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 82.1877 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project01_P1_A_2ccacc0e-c6b8-4bf8-ade2-b4721f805876_L_021_NEG_09Dec16_Brandi-WCSH8002:scan:3726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338437", "EXTRACTSCAN": "16898", "SCANS": "16898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0930000000-a7dc392befa097d6ea41"}, "peaks": [[83.054001, 30.0], [87.150803, 47.0], [111.230698, 101.0], [137.020599, 58.0], [141.014893, 93.0], [149.107193, 59.0], [151.205795, 26.0], [153.223007, 114.0], [155.067795, 31.0], [165.294998, 34.0], [167.211105, 22.0], [171.283798, 80.0], [173.049805, 999.0], [193.229706, 50.0], [194.0159, 18.0], [195.135696, 52.0], [197.154602, 197.0], [211.164902, 389.0], [219.189499, 15.0], [227.128098, 18.0], [228.236893, 77.0], [237.006699, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro-ferulic acid (delta mass: 72.0216 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:8313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338438", "EXTRACTSCAN": "16899", "SCANS": "16899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0900000000-7197879caf0ada0aa12d"}, "peaks": [[89.025597, 110.0], [89.0411, 13.0], [93.035004, 74.0], [108.020599, 25.0], [119.049301, 21.0], [119.054199, 50.0], [121.028999, 514.0], [123.047897, 20.0], [134.039307, 40.0], [135.045303, 246.0], [135.6194, 23.0], [136.052505, 715.0], [151.075607, 53.0], [162.038498, 21.0], [177.061707, 14.0], [180.040497, 11.0], [195.066498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Thienyl)-1H-imidazole (delta mass: 16.0366 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_6_A:scan:2219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338439", "EXTRACTSCAN": "16900", "SCANS": "16900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-1900000000-c56ab7a8884137770123"}, "peaks": [[59.012402, 128.0], [71.573196, 35.0], [74.989403, 16.0], [91.0205, 14.0], [92.999901, 42.0], [93.033203, 84.0], [121.028198, 34.0], [121.039803, 13.0], [121.064598, 120.0], [122.023697, 34.0], [136.014893, 13.0], [149.008499, 999.0], [150.008499, 52.0], [150.031097, 38.0], [164.042206, 12.0], [164.894608, 472.0], [164.949905, 38.0], [165.0215, 14.0], [165.026398, 18.0], [165.039902, 293.0], [165.054794, 477.0], [165.068405, 15.0], [165.090805, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-Nitrophenyl)-1H-indole (delta mass: 150.0475 Da; putative annotation: N/A; putative formula: C4H12N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC01:scan:13624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338440", "EXTRACTSCAN": "16901", "SCANS": "16901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0917000000-79367fb296d4ffc5b7be"}, "peaks": [[112.986801, 331.0], [179.056702, 999.0], [179.463104, 88.0], [237.058594, 205.0], [341.10321, 293.0], [341.10611, 243.0], [341.1091, 231.0], [341.578796, 93.0], [342.081207, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 40.0312 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:5620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338441", "EXTRACTSCAN": "16902", "SCANS": "16902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9880000000-ed84f1871a7bd54ccee8"}, "peaks": [[59.013199, 446.0], [59.013599, 663.0], [59.014, 645.0], [59.0145, 407.0], [71.013199, 422.0], [71.013702, 578.0], [71.014297, 486.0], [87.007004, 379.0], [87.007698, 699.0], [87.008499, 999.0], [87.0093, 876.0], [87.010002, 527.0], [89.023399, 605.0], [89.0242, 864.0], [89.025002, 766.0], [89.025803, 457.0], [145.048492, 365.0], [145.050095, 520.0], [145.051804, 462.0], [159.065094, 347.0], [160.840103, 538.0], [160.842102, 682.0], [160.843994, 510.0], [161.045105, 345.0], [172.975204, 458.0], [172.977402, 457.0], [175.073395, 529.0], [175.075607, 635.0], [175.077805, 454.0], [190.981995, 376.0], [190.984497, 650.0], [190.987, 852.0], [190.989502, 667.0], [190.992004, 385.0], [218.105301, 369.0], [218.108307, 658.0], [218.111404, 883.0], [218.114395, 711.0], [218.117493, 411.0], [219.060593, 500.0], [219.063705, 836.0], [219.066696, 914.0], [219.069794, 581.0], [219.082108, 387.0], [219.085205, 629.0], [219.088303, 633.0], [219.0914, 379.0], [219.119904, 351.0], [219.123001, 488.0], [219.126099, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 126.0699 Da; putative annotation: N/A; putative formula: C6H11N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:6258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338442", "EXTRACTSCAN": "16903", "SCANS": "16903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-7900000000-c4400290c08db62c4343"}, "peaks": [[54.5126, 271.0], [59.0135, 721.0], [60.000999, 294.0], [71.013702, 617.0], [72.992897, 609.0], [75.008598, 426.0], [85.029503, 565.0], [87.008499, 395.0], [90.0588, 306.0], [103.003403, 384.0], [103.127602, 273.0], [106.0989, 257.0], [113.0243, 786.0], [149.332306, 397.0], [149.343094, 506.0], [155.838593, 269.0], [158.285294, 285.0], [175.024994, 360.0], [193.034698, 334.0], [199.8508, 999.0], [319.101288, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 89.9951 Da; putative annotation: N/A; putative formula: C2H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338443", "EXTRACTSCAN": "16904", "SCANS": "16904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-1940000000-7fdedfe7b886de85c38e"}, "peaks": [[56.497601, 29.0], [71.013, 31.0], [73.369698, 27.0], [81.033501, 54.0], [85.028503, 67.0], [87.007698, 233.0], [93.400299, 36.0], [97.028397, 61.0], [99.044197, 83.0], [107.012901, 53.0], [107.049004, 54.0], [109.028198, 36.0], [111.007797, 27.0], [121.079697, 40.0], [123.044197, 526.0], [125.023399, 276.0], [125.059601, 43.0], [126.259598, 31.0], [126.861, 29.0], [127.039398, 33.0], [131.360992, 28.0], [140.946503, 29.0], [141.054901, 176.0], [144.921799, 32.0], [151.002808, 390.0], [151.039093, 327.0], [153.017899, 39.0], [167.034103, 245.0], [169.013397, 427.0], [169.049698, 285.0], [182.9534, 35.0], [185.045502, 59.0], [195.029099, 189.0], [210.948898, 99.0], [213.039993, 140.0], [220.844696, 162.0], [221.841904, 75.0], [228.959595, 43.0], [239.019501, 269.0], [252.033401, 31.0], [257.029785, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338444", "EXTRACTSCAN": "16905", "SCANS": "16905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9830000000-ef82ec3234ead62bdba9"}, "peaks": [[54.341099, 316.0], [59.012901, 623.0], [63.696301, 288.0], [71.012901, 447.0], [72.992203, 704.0], [73.028397, 623.0], [78.810898, 258.0], [85.028603, 424.0], [87.007698, 357.0], [88.986801, 270.0], [101.023499, 485.0], [103.002701, 999.0], [113.023499, 585.0], [116.039902, 289.0], [133.403793, 303.0], [150.341904, 330.0], [163.2285, 282.0], [174.033295, 300.0], [180.698898, 298.0], [193.0354, 422.0], [202.026901, 334.0], [213.653503, 306.0], [218.956497, 472.0], [237.024506, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 28.1509 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project10_P1_A_5bd8d0d8-5364-4962-9913-76914df96de7_L_012_Neg_24May18_Lola-WCSH7804:scan:14", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338445", "EXTRACTSCAN": "16906", "SCANS": "16906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0910000000-13e741ac97b94010237e"}, "peaks": [[167.009506, 299.0], [183.228699, 999.0], [185.210098, 435.0], [199.054993, 554.0], [210.234207, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 183.2806 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081048:OMICS_WCT001_WNVE218A_2d_5_Lipid_071_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:2804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338446", "EXTRACTSCAN": "16907", "SCANS": "16907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-0169000000-eb9d80cbbaa4af7fc1f7"}, "peaks": [[170.028503, 398.0], [265.203491, 162.0], [283.491608, 597.0], [294.2771, 236.0], [295.134796, 444.0], [309.314209, 999.0], [311.271301, 228.0], [323.023102, 380.0], [335.334991, 184.0], [336.4151, 91.0], [337.273193, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 65.9671 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:9407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338447", "EXTRACTSCAN": "16908", "SCANS": "16908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0237910000-d0668fd7c07a2722f094"}, "peaks": [[119.048599, 68.0], [119.055397, 34.0], [178.088593, 193.0], [178.099304, 21.0], [251.053101, 74.0], [273.160797, 137.0], [290.188904, 370.0], [316.144897, 56.0], [316.169495, 768.0], [317.163208, 140.0], [317.174194, 55.0], [323.105896, 204.0], [436.227814, 999.0], [436.258911, 65.0], [437.240295, 130.0], [443.138, 109.0], [458.152405, 66.0], [458.165192, 22.0], [502.145294, 23.0], [502.169006, 116.0], [502.286011, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylpyran-4-one (delta mass: 60.0207 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338448", "EXTRACTSCAN": "16909", "SCANS": "16909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-4a65ed98465796023d53"}, "peaks": [[53.9394, 13.0], [54.659698, 12.0], [58.004501, 14.0], [59.0098, 24.0], [59.012501, 325.0], [69.033096, 16.0], [71.012398, 463.0], [72.9916, 21.0], [73.027802, 57.0], [74.8395, 13.0], [75.0075, 19.0], [81.033096, 49.0], [83.012398, 35.0], [85.028, 48.0], [87.007202, 14.0], [89.023003, 999.0], [89.027603, 13.0], [91.796097, 29.0], [91.802002, 33.0], [95.0121, 24.0], [97.027901, 82.0], [99.007401, 126.0], [101.022903, 96.0], [111.0075, 14.0], [113.023102, 71.0], [115.038399, 69.0], [123.007202, 30.0], [124.015297, 99.0], [124.4618, 13.0], [125.023102, 382.0], [131.033401, 62.0], [139.038696, 112.0], [143.033401, 31.0], [145.1409, 15.0], [149.044205, 86.0], [161.044205, 33.0], [181.572006, 13.0], [191.055099, 53.0], [211.576202, 14.0], [229.7099, 17.0], [230.035004, 22.0], [233.065994, 228.0], [293.088409, 77.0], [363.739807, 16.0], [408.419586, 18.0], [409.003296, 16.0], [409.210999, 17.0], [409.421295, 14.0], [447.020294, 16.0], [467.564911, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bio2_000264 CollisionEnergy:102040 (delta mass: 18.0208 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_87:scan:1616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338449", "EXTRACTSCAN": "16910", "SCANS": "16910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0039000000-d6a1f34690a4de93b154"}, "peaks": [[185.360992, 11.0], [191.140701, 14.0], [205.043594, 11.0], [215.067596, 51.0], [217.339005, 19.0], [219.117401, 36.0], [221.1073, 17.0], [233.234695, 44.0], [235.193802, 11.0], [245.244995, 26.0], [247.138702, 10.0], [249.134796, 16.0], [257.317291, 15.0], [259.14209, 60.0], [261.063385, 20.0], [275.101196, 21.0], [276.327515, 23.0], [277.099396, 199.0], [285.278595, 32.0], [289.174591, 37.0], [291.123901, 12.0], [293.252014, 11.0], [297.099487, 19.0], [302.165802, 11.0], [303.088806, 202.0], [319.087097, 33.0], [320.157501, 61.0], [321.12381, 999.0], [329.059601, 22.0], [333.070312, 65.0], [337.139191, 14.0], [343.070496, 12.0], [346.05719, 20.0], [347.097107, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 520.3765 Da; putative annotation: N/A; putative formula: C31H52O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097179_n:scan:2320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338450", "EXTRACTSCAN": "16911", "SCANS": "16911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9310013000-96b1419f4e567d20f565"}, "peaks": [[51.2514, 142.0], [52.202801, 135.0], [59.012299, 482.0], [63.192501, 155.0], [68.607002, 157.0], [71.012299, 378.0], [72.9916, 283.0], [75.007301, 222.0], [82.440201, 176.0], [89.022697, 466.0], [93.460701, 177.0], [98.297699, 168.0], [101.023102, 547.0], [121.028, 496.0], [222.747299, 203.0], [234.554001, 212.0], [505.991394, 205.0], [549.568481, 225.0], [609.405701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbose (delta mass: 1.9954 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220912_ACN_10:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338451", "EXTRACTSCAN": "16912", "SCANS": "16912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-ec5fc7855cd958b29a6c"}, "peaks": [[50.380501, 70.0], [50.497101, 63.0], [51.878601, 81.0], [55.435398, 65.0], [57.078499, 63.0], [59.0131, 154.0], [63.0648, 73.0], [73.028801, 242.0], [73.271896, 80.0], [89.024002, 90.0], [94.104599, 102.0], [96.958099, 135.0], [98.214897, 83.0], [98.972, 99.0], [109.539902, 82.0], [137.024002, 182.0], [143.018997, 97.0], [151.003098, 83.0], [160.934494, 300.0], [161.045502, 999.0], [166.026703, 444.0], [180.940796, 108.0], [181.050903, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 120.021 Da; putative annotation: 2,6-Dihydroxybenzaldehyde; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run959:scan:572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338452", "EXTRACTSCAN": "16913", "SCANS": "16913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gu-3900000000-e7350d9faf54270e88c7"}, "peaks": [[65.039101, 36.0], [69.034103, 26.0], [71.013496, 28.0], [81.034203, 151.0], [83.050003, 502.0], [85.029404, 14.0], [92.612198, 12.0], [93.0345, 671.0], [97.029701, 16.0], [107.050301, 19.0], [108.021896, 18.0], [109.029602, 694.0], [111.045197, 366.0], [121.029602, 668.0], [122.037399, 17.0], [123.009003, 14.0], [123.045303, 456.0], [125.024399, 11.0], [127.040298, 20.0], [133.029602, 14.0], [137.024506, 999.0], [139.039993, 47.0], [155.035095, 219.0], [161.024506, 24.0], [173.045395, 19.0], [176.669601, 10.0], [243.065308, 15.0], [281.066711, 20.0], [405.118896, 106.0], [499.374603, 11.0], [543.15033, 171.0], [543.366516, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 386.1308 Da; putative annotation: 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 3-(3,4-dimethoxyphenyl)-2-hydroxy-3-methoxypropyl ester; putative formula: C21H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338453", "EXTRACTSCAN": "16914", "SCANS": "16914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-e58bccf18b54f73dfb21"}, "peaks": [[89.027901, 22.0], [99.012001, 12.0], [134.037201, 415.0], [145.865402, 14.0], [149.059799, 106.0], [151.043594, 21.0], [160.015106, 55.0], [161.0466, 15.0], [163.039001, 93.0], [175.039093, 154.0], [178.026596, 35.0], [178.038803, 36.0], [181.047104, 48.0], [193.051697, 999.0], [194.053207, 57.0], [207.044601, 50.0], [271.057007, 19.0], [277.108612, 19.0], [579.213318, 70.0], [579.235413, 14.0], [579.270325, 112.0], [579.315125, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 174.0537 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D001d0:scan:112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338454", "EXTRACTSCAN": "16915", "SCANS": "16915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9714000000-1722aaaa15a86ea64611"}, "peaks": [[59.009998, 22.0], [59.012501, 293.0], [71.012497, 329.0], [72.991798, 118.0], [73.028198, 71.0], [75.007202, 30.0], [78.957802, 358.0], [85.028198, 143.0], [87.007599, 122.0], [89.023201, 424.0], [93.033203, 51.0], [95.012199, 23.0], [96.9683, 40.0], [97.028, 29.0], [99.007401, 28.0], [99.0438, 53.0], [101.023201, 203.0], [110.9842, 59.0], [111.0439, 88.0], [113.0233, 242.0], [115.038696, 22.0], [125.023201, 52.0], [129.018097, 41.0], [131.033905, 68.0], [131.081299, 46.0], [137.023499, 29.0], [139.0392, 29.0], [143.033997, 173.0], [145.097794, 29.0], [154.914993, 31.0], [155.034103, 52.0], [159.029297, 36.0], [161.0448, 117.0], [164.944, 24.0], [173.044998, 273.0], [177.077606, 19.0], [179.055298, 43.0], [187.107895, 28.0], [191.056, 26.0], [203.1035, 67.0], [211.000793, 46.0], [215.055496, 28.0], [233.067001, 49.0], [238.877808, 26.0], [239.114395, 20.0], [290.803192, 23.0], [305.088104, 33.0], [308.81601, 21.0], [323.098694, 999.0], [323.142303, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ71_neg_1:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338455", "EXTRACTSCAN": "16916", "SCANS": "16916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6943000000-0b0ac36635cab3b3f150"}, "peaks": [[57.033699, 175.0], [59.012901, 355.0], [71.013, 200.0], [72.992302, 478.0], [73.028603, 298.0], [75.008003, 125.0], [78.918297, 127.0], [85.028603, 225.0], [87.007896, 357.0], [87.044403, 155.0], [89.023697, 188.0], [95.049004, 136.0], [97.028297, 172.0], [97.064903, 177.0], [99.044098, 280.0], [101.0233, 206.0], [109.065102, 224.0], [111.044296, 181.0], [113.023697, 278.0], [113.059898, 199.0], [115.038696, 147.0], [125.059799, 130.0], [127.0392, 255.0], [127.0755, 139.0], [135.044296, 147.0], [135.080704, 327.0], [137.059692, 154.0], [139.039001, 169.0], [141.054993, 138.0], [149.059799, 137.0], [151.076706, 189.0], [153.055405, 224.0], [153.091599, 433.0], [155.071198, 165.0], [167.070694, 134.0], [171.065796, 147.0], [179.070801, 185.0], [197.082108, 270.0], [215.091599, 164.0], [223.061905, 124.0], [225.055496, 202.0], [241.071594, 304.0], [241.109207, 223.0], [259.081512, 244.0], [259.113495, 221.0], [267.05191, 123.0], [285.062286, 309.0], [285.097687, 186.0], [303.071411, 741.0], [303.108307, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 266.1899 Da; putative annotation: N/A; putative formula: C17H22N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097064_n:scan:1288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338456", "EXTRACTSCAN": "16917", "SCANS": "16917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdr-6920000000-2fea962d624a968c5ef7"}, "peaks": [[59.012501, 999.0], [59.0149, 169.0], [61.8633, 142.0], [71.012299, 322.0], [72.991898, 231.0], [74.023399, 198.0], [80.172798, 157.0], [83.048798, 229.0], [85.028099, 451.0], [87.007301, 173.0], [87.043503, 199.0], [88.457703, 145.0], [97.028, 151.0], [99.0075, 167.0], [99.043701, 265.0], [100.002602, 199.0], [101.023201, 212.0], [111.080002, 231.0], [113.023003, 209.0], [113.252998, 169.0], [115.038597, 191.0], [115.075897, 196.0], [123.080002, 183.0], [125.060097, 231.0], [125.095703, 316.0], [127.050003, 396.0], [127.075104, 231.0], [138.917206, 200.0], [143.044998, 271.0], [159.065598, 218.0], [165.090897, 198.0], [169.061493, 307.0], [171.102295, 226.0], [173.081207, 275.0], [185.081207, 243.0], [187.097595, 571.0], [193.028397, 260.0], [203.081604, 757.0], [225.115005, 168.0], [229.028305, 185.0], [297.150208, 471.0], [330.748505, 190.0], [336.747406, 210.0], [441.741486, 195.0], [459.2117, 389.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-4-Hydroxy-3-methoxymandelic acid (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_21RF17250_NEG:scan:179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338457", "EXTRACTSCAN": "16918", "SCANS": "16918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-406de6abdf271f67de33"}, "peaks": [[68.131302, 16.0], [138.031097, 67.0], [151.038895, 25.0], [153.054703, 156.0], [182.021194, 63.0], [197.044907, 999.0], [313.093201, 13.0], [359.098999, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 366.2405 Da; putative annotation: N/A; putative formula: C21H34O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:11361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338458", "EXTRACTSCAN": "16919", "SCANS": "16919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9701000000-8893fea99c25d07f30a9"}, "peaks": [[50.605801, 113.0], [51.482201, 96.0], [57.033901, 121.0], [57.1143, 99.0], [58.816502, 108.0], [59.013199, 529.0], [60.0177, 102.0], [71.013397, 936.0], [71.054497, 118.0], [76.301804, 109.0], [82.155296, 105.0], [87.008301, 149.0], [89.024002, 999.0], [92.743103, 101.0], [95.165497, 114.0], [101.0243, 755.0], [112.985703, 338.0], [113.024399, 324.0], [119.035004, 282.0], [129.381805, 107.0], [131.034805, 114.0], [134.055206, 135.0], [161.045395, 278.0], [179.056, 280.0], [180.042801, 177.0], [195.066193, 456.0], [225.076904, 207.0], [293.672089, 126.0], [309.207306, 193.0], [321.113892, 265.0], [342.22171, 143.0], [469.027313, 128.0], [499.292694, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 80.0935 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:4764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338459", "EXTRACTSCAN": "16920", "SCANS": "16920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002v-9468000000-a4ef4e9acd4197901ebd"}, "peaks": [[78.959198, 518.0], [96.969498, 999.0], [97.863098, 22.0], [114.0187, 24.0], [138.978897, 71.0], [150.979004, 107.0], [158.925995, 303.0], [162.984406, 29.0], [168.988007, 60.0], [174.043503, 30.0], [176.936798, 151.0], [183.007706, 31.0], [222.998703, 180.0], [235.070099, 46.0], [241.012299, 759.0], [259.01651, 24.0], [259.025696, 166.0], [320.974701, 250.0], [338.988312, 876.0], [339.117615, 83.0], [339.203094, 195.0], [339.233093, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 624.3984 Da; putative annotation: N/A; putative formula: C33H56N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.497000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:925_SFG-GM_n:scan:4635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338460", "EXTRACTSCAN": "16921", "SCANS": "16921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7970000000-996ac8343162e7f566de"}, "peaks": [[83.012802, 71.0], [85.028702, 25.0], [87.007896, 930.0], [88.010902, 28.0], [89.023499, 129.0], [97.028503, 50.0], [97.811203, 28.0], [100.039398, 43.0], [101.023499, 162.0], [112.039497, 96.0], [113.023598, 95.0], [115.002701, 31.0], [119.033997, 83.0], [125.022903, 33.0], [126.055099, 120.0], [138.055298, 60.0], [142.050201, 137.0], [143.034393, 38.0], [154.050201, 317.0], [168.066101, 54.0], [170.044601, 103.0], [179.055099, 60.0], [184.059601, 32.0], [202.071396, 35.0], [290.087799, 999.0], [291.091187, 159.0], [305.030396, 81.0], [308.097992, 37.0], [450.39209, 31.0], [581.179016, 70.0], [739.558411, 33.0], [846.471802, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 70.0685 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338461", "EXTRACTSCAN": "16922", "SCANS": "16922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9730000000-21750230d6cdbf80db5e"}, "peaks": [[59.012798, 999.0], [59.015301, 20.0], [60.309601, 26.0], [65.518204, 26.0], [71.012703, 101.0], [75.007698, 122.0], [85.028397, 41.0], [87.0075, 37.0], [89.0233, 110.0], [94.022598, 36.0], [94.028801, 488.0], [99.0075, 42.0], [101.0233, 111.0], [111.007599, 81.0], [113.0233, 62.0], [113.034599, 54.0], [115.721703, 27.0], [122.060303, 159.0], [128.035095, 34.0], [129.018005, 150.0], [131.033798, 46.0], [134.084396, 28.0], [141.0186, 173.0], [159.029099, 358.0], [177.039795, 426.0], [219.050797, 128.0], [221.012802, 29.0], [221.032806, 41.0], [221.092407, 50.0], [235.071899, 272.0], [235.5923, 28.0], [265.087891, 141.0], [265.119507, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 88.0526 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:2582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338462", "EXTRACTSCAN": "16923", "SCANS": "16923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-9770000000-a4cc2508d40ba15c5e8f"}, "peaks": [[57.033501, 50.0], [59.012798, 104.0], [66.271698, 12.0], [71.012901, 61.0], [75.007698, 26.0], [84.020699, 11.0], [85.028503, 273.0], [87.007797, 531.0], [87.044098, 12.0], [89.023499, 69.0], [97.028801, 22.0], [99.007797, 64.0], [101.023499, 11.0], [111.008003, 48.0], [113.023399, 12.0], [129.018402, 541.0], [141.018494, 45.0], [159.029099, 284.0], [177.039902, 121.0], [265.092987, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 34:0 (delta mass: 45.9822 Da; putative annotation: N/A; putative formula: C4H-2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_Blank03:scan:9574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338463", "EXTRACTSCAN": "16924", "SCANS": "16924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0094050000-add91f921c4204cdb6b2"}, "peaks": [[255.225998, 375.0], [255.228607, 999.0], [327.228302, 659.0], [506.730804, 266.0], [537.49823, 540.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00212 PE 38:5 (delta mass: 833.594 Da; putative annotation: N/A; putative formula: C52H71N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1598.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-02:scan:3523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338464", "EXTRACTSCAN": "16925", "SCANS": "16925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0044000900-756ab18072d2883833f8"}, "peaks": [[140.012207, 35.0], [196.0383, 37.0], [205.196106, 11.0], [255.233398, 66.0], [256.237091, 14.0], [259.243286, 53.0], [281.249115, 372.0], [282.252197, 15.0], [283.269196, 19.0], [300.973694, 10.0], [301.218903, 12.0], [303.233704, 496.0], [304.235901, 23.0], [327.233795, 12.0], [329.249298, 32.0], [478.294098, 30.0], [738.508301, 21.0], [762.50708, 31.0], [763.513977, 56.0], [764.524475, 999.0], [765.527893, 94.0], [1598.112793, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 40:8 (delta mass: 787.5163 Da; putative annotation: N/A; putative formula: C49H61N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1574.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S01:scan:3303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338465", "EXTRACTSCAN": "16926", "SCANS": "16926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0032000900-e0b33c3069eca58c4919"}, "peaks": [[140.011993, 37.0], [196.0383, 28.0], [229.195404, 14.0], [255.233902, 14.0], [259.242188, 11.0], [279.233612, 324.0], [283.242401, 73.0], [300.9646, 47.0], [303.234009, 91.0], [327.233704, 132.0], [476.279114, 23.0], [782.530273, 15.0], [786.509399, 999.0], [786.63678, 15.0], [787.51123, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 108.0565 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096994_n:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338466", "EXTRACTSCAN": "16927", "SCANS": "16927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9440000000-59701f73e17d02cd5577"}, "peaks": [[52.5299, 89.0], [53.001202, 90.0], [56.375301, 98.0], [57.033001, 114.0], [59.012199, 457.0], [59.0233, 112.0], [69.945, 105.0], [71.012299, 260.0], [72.813599, 107.0], [73.027702, 183.0], [75.007103, 170.0], [75.326897, 115.0], [78.957603, 180.0], [83.0485, 117.0], [85.028, 219.0], [87.007202, 293.0], [87.043404, 145.0], [89.023003, 183.0], [92.574799, 121.0], [96.958603, 256.0], [96.968002, 134.0], [97.028099, 260.0], [101.022697, 155.0], [104.944702, 107.0], [106.141602, 106.0], [113.022903, 204.0], [113.059502, 124.0], [115.038803, 167.0], [121.064102, 128.0], [125.059799, 245.0], [155.1064, 129.0], [163.038605, 109.0], [167.020294, 262.0], [175.078903, 146.0], [175.096497, 175.0], [224.1772, 125.0], [227.091202, 161.0], [287.081512, 198.0], [287.115692, 999.0], [287.149994, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 326.1725 Da; putative annotation: N/A; putative formula: C17H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:10947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338467", "EXTRACTSCAN": "16928", "SCANS": "16928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-7911000000-2387acee1a1864ce883c"}, "peaks": [[59.013199, 635.0], [65.526703, 202.0], [71.013199, 679.0], [73.0289, 232.0], [79.959602, 211.0], [85.029099, 261.0], [89.024002, 999.0], [101.0242, 664.0], [101.692497, 200.0], [112.985703, 268.0], [118.259697, 264.0], [131.035294, 512.0], [135.385605, 247.0], [144.386993, 227.0], [149.0457, 407.0], [154.744705, 245.0], [158.869095, 268.0], [161.0457, 301.0], [163.400497, 262.0], [222.558304, 231.0], [223.133698, 413.0], [327.179413, 340.0], [329.140991, 282.0], [436.284088, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 206.0423 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:8783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338468", "EXTRACTSCAN": "16929", "SCANS": "16929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4955000000-cb9dc5ddfd0868cf5b6d"}, "peaks": [[51.4184, 49.0], [57.033798, 60.0], [59.013, 293.0], [59.818401, 63.0], [71.013199, 208.0], [71.485603, 52.0], [72.173203, 53.0], [72.460098, 52.0], [72.973602, 53.0], [74.126602, 57.0], [74.607903, 63.0], [78.384102, 64.0], [87.532799, 65.0], [89.023804, 116.0], [89.216499, 65.0], [92.963203, 60.0], [102.203499, 69.0], [109.029297, 69.0], [112.985397, 70.0], [121.029404, 141.0], [125.0242, 121.0], [135.045105, 74.0], [146.524704, 69.0], [149.024002, 104.0], [150.031906, 328.0], [165.055298, 999.0], [165.061707, 84.0], [169.014099, 186.0], [171.332703, 65.0], [179.070908, 351.0], [200.739594, 69.0], [201.055695, 337.0], [218.058502, 601.0], [219.0616, 105.0], [222.319504, 67.0], [231.102402, 82.0], [233.081406, 471.0], [240.879105, 66.0], [308.435791, 98.0], [315.051086, 116.0], [329.139191, 318.0], [340.094788, 299.0], [355.118591, 643.0], [356.121704, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 25.9786 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:21:scan:3533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338469", "EXTRACTSCAN": "16930", "SCANS": "16930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0930000000-af9c328d9e2699eb66f2"}, "peaks": [[92.996498, 28.0], [112.987099, 22.0], [116.051697, 999.0], [142.992798, 35.0], [154.065506, 12.0], [156.080795, 118.0], [157.065002, 10.0], [159.006805, 27.0], [180.988495, 13.0], [184.075104, 200.0], [185.070007, 10.0], [186.074402, 94.0], [227.081604, 12.0], [228.066498, 444.0], [228.0858, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 120.021 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338470", "EXTRACTSCAN": "16931", "SCANS": "16931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-5920000000-db5eded74b43c1ac7290"}, "peaks": [[59.012501, 587.0], [61.9869, 143.0], [71.012497, 599.0], [73.028099, 135.0], [83.012497, 59.0], [85.028198, 322.0], [87.007301, 181.0], [89.023003, 999.0], [93.033096, 106.0], [94.979599, 76.0], [96.665703, 45.0], [96.967903, 62.0], [99.007301, 63.0], [101.023003, 618.0], [109.028099, 67.0], [113.023102, 552.0], [114.054802, 72.0], [116.070297, 88.0], [119.033699, 435.0], [119.048897, 116.0], [123.0438, 165.0], [129.018295, 75.0], [130.086197, 56.0], [131.034103, 96.0], [135.044098, 247.0], [136.014297, 50.0], [137.0233, 985.0], [143.033997, 50.0], [147.029007, 49.0], [150.031799, 48.0], [151.038895, 690.0], [161.022903, 61.0], [161.0448, 100.0], [167.034302, 77.0], [179.033905, 510.0], [179.055298, 111.0], [193.050003, 66.0], [205.087402, 81.0], [209.045593, 160.0], [221.065994, 482.0], [229.715393, 53.0], [239.055893, 339.0], [253.071396, 373.0], [298.177887, 58.0], [299.078003, 119.0], [300.098785, 51.0], [300.727814, 46.0], [307.048492, 47.0], [341.087402, 159.0], [461.123688, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 252.0995 Da; putative annotation: N/A; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:9115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338471", "EXTRACTSCAN": "16932", "SCANS": "16932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1910000000-0231715afc073e90555b"}, "peaks": [[50.231499, 45.0], [50.839401, 48.0], [51.3591, 51.0], [51.442902, 57.0], [53.152199, 52.0], [60.6488, 61.0], [67.679703, 66.0], [70.882401, 55.0], [73.967697, 61.0], [85.850899, 62.0], [91.321999, 61.0], [104.793198, 58.0], [107.014, 102.0], [109.029503, 134.0], [125.024597, 171.0], [125.0495, 57.0], [127.911697, 62.0], [128.692307, 64.0], [135.008698, 778.0], [136.0121, 60.0], [136.594604, 64.0], [144.075302, 60.0], [146.490005, 71.0], [148.054901, 63.0], [150.481293, 55.0], [151.003601, 95.0], [153.019302, 999.0], [154.023102, 111.0], [165.055893, 103.0], [168.067398, 67.0], [169.014496, 256.0], [191.0354, 83.0], [193.014008, 82.0], [242.059204, 113.0], [243.066193, 159.0], [246.406097, 74.0], [297.061798, 90.0], [298.283386, 78.0], [311.103088, 76.0], [349.039398, 78.0], [361.166687, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 43.9886 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_26:scan:2610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338472", "EXTRACTSCAN": "16933", "SCANS": "16933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0920000000-23144d6c12a92b2c27aa"}, "peaks": [[53.359001, 21.0], [59.012798, 28.0], [60.359901, 19.0], [63.4939, 18.0], [66.312202, 17.0], [68.971298, 17.0], [68.994698, 36.0], [80.963898, 34.0], [92.994598, 50.0], [99.924301, 25.0], [111.005402, 29.0], [112.984398, 34.0], [121.028503, 96.0], [122.036201, 74.0], [122.563499, 18.0], [123.007698, 68.0], [130.991501, 26.0], [137.059692, 65.0], [138.021606, 16.0], [138.031097, 564.0], [139.0345, 41.0], [140.996002, 19.0], [151.002701, 69.0], [153.054596, 999.0], [153.068604, 50.0], [154.057999, 75.0], [156.990097, 20.0], [164.996597, 35.0], [166.026199, 445.0], [167.029404, 27.0], [181.049393, 239.0], [181.097198, 20.0], [184.984497, 21.0], [185.001495, 25.0], [197.045593, 20.0], [204.988907, 417.0], [205.009506, 45.0], [224.975204, 40.0], [224.997192, 137.0], [225.039703, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 646.0807 Da; putative annotation: N/A; putative formula: C28H22O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:7669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338473", "EXTRACTSCAN": "16934", "SCANS": "16934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1975000000-c531a92d50663cd82ed2"}, "peaks": [[50.048199, 38.0], [59.594002, 44.0], [72.141998, 40.0], [77.190697, 43.0], [95.013397, 127.0], [107.013702, 62.0], [111.008797, 38.0], [123.008499, 410.0], [125.0242, 205.0], [141.261703, 41.0], [147.098602, 36.0], [149.051498, 39.0], [151.003494, 368.0], [163.003494, 60.0], [166.998306, 215.0], [168.794495, 43.0], [169.013901, 251.0], [170.017502, 43.0], [173.045593, 52.0], [177.054993, 44.0], [189.019699, 57.0], [193.014603, 40.0], [194.993103, 73.0], [203.034897, 122.0], [206.445602, 37.0], [214.681503, 40.0], [217.014297, 53.0], [229.014404, 89.0], [231.030106, 128.0], [245.009598, 92.0], [247.024796, 103.0], [249.041107, 91.0], [270.988495, 83.0], [273.004486, 169.0], [274.01059, 66.0], [275.019897, 171.0], [285.004395, 110.0], [298.982788, 275.0], [299.98999, 89.0], [300.99881, 999.0], [302.002197, 160.0], [346.03949, 44.0], [361.802887, 41.0], [366.708496, 39.0], [376.570099, 42.0], [425.312012, 39.0], [459.952911, 46.0], [623.510803, 40.0], [641.600098, 44.0], [702.390686, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 392.2931 Da; putative annotation: N/A; putative formula: C24H40O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.469000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_50uM_NEG_02:scan:4045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338474", "EXTRACTSCAN": "16935", "SCANS": "16935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-0090000000-0bd5da5ee638cadf1719"}, "peaks": [[67.749496, 14.0], [67.753601, 16.0], [71.012604, 67.0], [127.075401, 11.0], [177.091599, 11.0], [192.114502, 34.0], [205.123596, 13.0], [207.138199, 18.0], [218.094299, 10.0], [220.146606, 287.0], [221.154404, 706.0], [235.133194, 14.0], [236.105301, 615.0], [293.176208, 999.0], [685.469177, 11.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 430.1325 Da; putative annotation: N/A; putative formula: C21H18N8OS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:1878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338475", "EXTRACTSCAN": "16936", "SCANS": "16936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9r-9712110000-3eacf2afbb3c2e99d693"}, "peaks": [[59.012501, 631.0], [61.5853, 28.0], [68.142799, 83.0], [69.032997, 39.0], [71.012497, 597.0], [73.028198, 592.0], [81.033302, 44.0], [83.012497, 210.0], [85.028297, 83.0], [87.007599, 73.0], [88.762497, 24.0], [89.023003, 66.0], [95.012901, 49.0], [96.911797, 25.0], [97.028198, 317.0], [99.043999, 37.0], [100.501701, 26.0], [101.023201, 772.0], [103.204697, 23.0], [113.0233, 185.0], [115.038902, 69.0], [119.033897, 34.0], [125.023003, 58.0], [131.033905, 39.0], [143.034103, 116.0], [149.044098, 46.0], [150.226807, 30.0], [151.346207, 23.0], [158.285507, 25.0], [161.044601, 999.0], [191.352005, 29.0], [203.055099, 63.0], [221.066193, 212.0], [263.077209, 161.0], [287.0159, 26.0], [323.098389, 69.0], [352.31839, 26.0], [365.109192, 39.0], [383.071503, 33.0], [383.119812, 750.0], [425.129089, 104.0], [467.138885, 115.0], [485.150208, 117.0], [545.173401, 324.0], [591.176514, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 75.0102 Da; putative annotation: N/A; putative formula: C5HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS316:20101205_20_neg_23:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338476", "EXTRACTSCAN": "16937", "SCANS": "16937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r0c-6910000000-b1665aa426314e19e41e"}, "peaks": [[55.3419, 118.0], [56.812599, 109.0], [59.014599, 245.0], [59.437901, 111.0], [59.987499, 118.0], [64.495003, 156.0], [64.580902, 142.0], [71.008003, 115.0], [71.014397, 185.0], [72.807999, 122.0], [74.087196, 132.0], [79.007301, 121.0], [79.781502, 131.0], [87.768997, 140.0], [88.234802, 131.0], [89.025002, 659.0], [89.927399, 131.0], [91.040703, 507.0], [93.5933, 126.0], [97.088997, 109.0], [98.991798, 120.0], [101.024902, 999.0], [108.010002, 136.0], [109.928596, 373.0], [113.025002, 658.0], [118.478203, 121.0], [125.853699, 122.0], [126.295403, 136.0], [127.4011, 131.0], [130.594299, 149.0], [131.035507, 161.0], [141.322998, 111.0], [143.035797, 476.0], [147.706406, 134.0], [155.109406, 136.0], [155.335098, 122.0], [156.010193, 137.0], [161.046097, 343.0], [173.651596, 139.0], [179.056503, 226.0], [183.533905, 139.0], [186.461899, 140.0], [196.942703, 295.0], [209.060303, 689.0], [213.089401, 121.0], [242.044907, 113.0], [244.607498, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 32.02 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:8703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338477", "EXTRACTSCAN": "16938", "SCANS": "16938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kou-2914000000-7097bc7fdc1f3a03e611"}, "peaks": [[57.033798, 411.0], [57.082298, 81.0], [59.013199, 130.0], [64.9245, 87.0], [66.494598, 82.0], [70.893303, 87.0], [75.545097, 85.0], [77.785797, 124.0], [84.160599, 95.0], [91.913002, 201.0], [102.0103, 99.0], [109.029404, 295.0], [121.029404, 932.0], [122.0327, 133.0], [127.322304, 106.0], [141.324799, 91.0], [146.961197, 182.0], [151.039597, 123.0], [158.677902, 104.0], [161.024506, 571.0], [162.694794, 116.0], [174.956207, 465.0], [177.055695, 232.0], [179.071198, 999.0], [194.800507, 96.0], [219.066101, 349.0], [220.069702, 121.0], [251.036896, 111.0], [301.035309, 948.0], [330.227509, 125.0], [333.978912, 112.0], [341.102905, 944.0], [342.106415, 140.0], [373.128296, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 314.1219 Da; putative annotation: N/A; putative formula: C14H23N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338478", "EXTRACTSCAN": "16939", "SCANS": "16939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0711090000-27048baa25d5d7ea7f1d"}, "peaks": [[87.008003, 18.0], [89.023399, 88.0], [101.023499, 90.0], [108.549896, 11.0], [109.143997, 11.0], [111.4981, 10.0], [113.0233, 71.0], [115.039497, 13.0], [119.033798, 53.0], [135.585999, 14.0], [142.985703, 13.0], [143.0336, 52.0], [147.170105, 16.0], [148.731796, 17.0], [148.741104, 25.0], [148.751999, 55.0], [148.7621, 23.0], [161.044495, 85.0], [173.541397, 82.0], [179.038498, 22.0], [179.054993, 292.0], [221.065598, 198.0], [313.112305, 96.0], [323.095612, 17.0], [341.107391, 37.0], [353.321594, 15.0], [410.923798, 17.0], [503.160889, 999.0], [503.246887, 28.0], [504.163513, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 68.0476 Da; putative annotation: N/A; putative formula: C2H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N02_D2_B_NEG:scan:2601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338479", "EXTRACTSCAN": "16940", "SCANS": "16940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1219000000-7ad3c09423609f3d1754"}, "peaks": [[59.012798, 26.0], [74.049599, 19.0], [85.064598, 25.0], [87.044098, 61.0], [90.953697, 23.0], [97.064903, 59.0], [99.0439, 22.0], [111.151901, 19.0], [113.059799, 24.0], [125.096001, 70.0], [139.075394, 25.0], [151.111801, 28.0], [153.091293, 152.0], [160.414597, 21.0], [181.085403, 22.0], [181.121002, 21.0], [197.081802, 213.0], [218.906204, 126.0], [225.113007, 27.0], [239.128601, 26.0], [259.168091, 23.0], [271.170898, 152.0], [291.195496, 25.0], [303.197388, 24.0], [315.117798, 27.0], [315.160309, 999.0], [315.191986, 20.0], [321.205994, 76.0], [337.202606, 62.0], [339.220093, 107.0], [347.188385, 133.0], [365.196991, 88.0], [383.148712, 100.0], [383.206909, 362.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,3,4-TRIHYDROXYBENZOIC ACID\"\" (delta mass: 296.126 Da; putative annotation: N/A; putative formula: C15H20O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run978:scan:1920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338480", "EXTRACTSCAN": "16941", "SCANS": "16941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0690100000-37cc2ab752ef8e7c212c"}, "peaks": [[69.0345, 34.0], [71.013802, 12.0], [79.018997, 16.0], [97.029503, 42.0], [101.024498, 16.0], [107.013901, 144.0], [113.024399, 12.0], [121.029602, 20.0], [123.008797, 55.0], [124.016701, 47.0], [125.024399, 307.0], [141.019394, 11.0], [151.003693, 482.0], [161.045593, 36.0], [168.006393, 14.0], [169.014297, 59.0], [202.078796, 84.0], [202.095901, 16.0], [202.100601, 10.0], [242.058502, 498.0], [257.082001, 999.0], [257.095612, 13.0], [419.13501, 22.0], [465.141815, 29.0], [465.177002, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU115454 4-Phenylphenol (delta mass: 92.0009 Da; putative annotation: N/A; putative formula: C4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_33:scan:32948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338481", "EXTRACTSCAN": "16942", "SCANS": "16942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g5i-0910000000-632488912330fbdd5bf3"}, "peaks": [[129.874496, 307.0], [157.062897, 386.0], [169.058899, 636.0], [174.099899, 999.0], [183.012894, 624.0], [185.058594, 954.0], [204.958694, 761.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Thienyl)-1H-imidazole (delta mass: 126.4821 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S057:scan:14857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338482", "EXTRACTSCAN": "16943", "SCANS": "16943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-0930000000-21cd96a0850f8539d226"}, "peaks": [[111.087097, 54.0], [115.036301, 29.0], [117.046097, 765.0], [118.049698, 97.0], [128.034302, 163.0], [148.013397, 49.0], [149.0177, 999.0], [150.021698, 67.0], [151.012497, 25.0], [151.023804, 16.0], [176.046204, 18.0], [188.072098, 59.0], [191.076508, 46.0], [238.110596, 31.0], [269.141113, 11.0], [271.022888, 55.0], [271.154694, 335.0], [271.183685, 66.0], [272.1521, 186.0], [273.005188, 55.0], [273.044312, 11.0], [273.167389, 66.0], [273.985901, 33.0], [274.104004, 77.0], [275.019287, 55.0], [275.0896, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 244.1065 Da; putative annotation: N/A; putative formula: C12H23O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_E_FrNEG:scan:3595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338483", "EXTRACTSCAN": "16944", "SCANS": "16944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009b-9200000000-cd2548a5e795c267de82"}, "peaks": [[58.005402, 129.0], [58.0056, 174.0], [58.005798, 136.0], [59.013, 252.0], [59.013199, 477.0], [59.013401, 694.0], [59.013599, 624.0], [59.013802, 381.0], [59.014, 154.0], [71.012901, 272.0], [71.013199, 549.0], [71.013496, 839.0], [71.013802, 817.0], [71.014099, 521.0], [71.014397, 244.0], [72.992401, 169.0], [72.992699, 290.0], [72.992996, 379.0], [72.993301, 293.0], [72.993599, 166.0], [78.9589, 126.0], [79.956398, 172.0], [79.956703, 410.0], [79.9571, 667.0], [79.957397, 744.0], [79.957802, 508.0], [79.958099, 263.0], [80.965302, 143.0], [89.023499, 323.0], [89.023903, 656.0], [89.0243, 999.0], [89.024696, 968.0], [89.025101, 616.0], [89.025497, 286.0], [93.0457, 130.0], [96.959503, 141.0], [96.9599, 214.0], [96.960403, 200.0], [96.9608, 123.0], [107.060799, 148.0], [107.061401, 214.0], [107.061897, 191.0], [123.032303, 140.0], [123.032997, 137.0], [149.070297, 381.0], [149.071106, 692.0], [149.072006, 961.0], [149.0728, 811.0], [149.0737, 486.0], [149.0746, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 312.1934 Da; putative annotation: N/A; putative formula: C17H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338484", "EXTRACTSCAN": "16945", "SCANS": "16945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3920100000-0e3af8fdbbb8269cab1e"}, "peaks": [[57.490601, 112.0], [59.012299, 326.0], [71.012398, 103.0], [75.107903, 100.0], [78.267097, 115.0], [83.120102, 106.0], [89.022797, 219.0], [91.405296, 106.0], [94.0093, 101.0], [98.494003, 112.0], [100.039001, 999.0], [101.023003, 443.0], [112.0392, 772.0], [118.158302, 105.0], [119.033897, 355.0], [128.033905, 191.0], [129.2444, 89.0], [129.678696, 102.0], [148.472198, 113.0], [149.651901, 123.0], [202.071396, 944.0], [301.821686, 121.0], [317.439606, 109.0], [486.273987, 633.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 308.9959 Da; putative annotation: N/A; putative formula: C12H9NO5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338485", "EXTRACTSCAN": "16946", "SCANS": "16946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9510000000-466fba25f33fb37c7352"}, "peaks": [[53.7607, 50.0], [57.033199, 97.0], [59.012402, 304.0], [71.012398, 345.0], [72.991699, 262.0], [73.028198, 79.0], [85.028, 816.0], [87.107101, 84.0], [89.023201, 154.0], [91.792702, 99.0], [95.012299, 140.0], [97.694702, 63.0], [103.002197, 96.0], [113.023003, 999.0], [113.691101, 66.0], [115.460197, 59.0], [132.200897, 79.0], [175.0242, 78.0], [193.0345, 202.0], [198.8367, 72.0], [210.055496, 129.0], [282.01059, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:1890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338486", "EXTRACTSCAN": "16947", "SCANS": "16947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ya-9300000000-a8c64da36496c5031795"}, "peaks": [[57.0331, 142.0], [57.8717, 91.0], [59.012501, 999.0], [71.012299, 649.0], [72.9916, 151.0], [73.786797, 120.0], [75.007103, 242.0], [85.028, 980.0], [87.007301, 307.0], [87.252403, 105.0], [89.023102, 183.0], [91.803902, 141.0], [95.012299, 361.0], [97.028099, 149.0], [99.007301, 815.0], [99.043701, 122.0], [103.002899, 102.0], [104.727501, 111.0], [113.023201, 645.0], [117.017799, 192.0], [125.023697, 166.0], [151.038406, 296.0], [169.049805, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 153.9439 Da; putative annotation: N/A; putative formula: CH3N2OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_1_C18neg:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338487", "EXTRACTSCAN": "16948", "SCANS": "16948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5900000000-6a8616ce329bc7b3dd04"}, "peaks": [[57.033199, 28.0], [59.012501, 228.0], [61.008801, 29.0], [71.012398, 141.0], [72.991699, 79.0], [75.007202, 138.0], [78.957497, 58.0], [83.012398, 34.0], [85.028, 227.0], [87.007301, 103.0], [89.023003, 165.0], [92.926498, 89.0], [93.033302, 22.0], [94.028297, 93.0], [94.923698, 73.0], [95.012497, 38.0], [96.007896, 24.0], [96.958603, 156.0], [96.968201, 37.0], [97.028198, 66.0], [99.007599, 48.0], [101.022903, 51.0], [113.023003, 221.0], [114.018303, 36.0], [115.019501, 73.0], [117.017899, 44.0], [124.005997, 39.0], [124.990196, 29.0], [129.018097, 30.0], [131.0336, 107.0], [132.028793, 58.0], [135.028595, 272.0], [149.044403, 176.0], [155.045197, 25.0], [161.044601, 273.0], [165.039307, 49.0], [175.024094, 26.0], [175.040695, 36.0], [179.055206, 458.0], [180.058502, 35.0], [187.040894, 77.0], [191.037399, 25.0], [191.055298, 999.0], [191.073105, 25.0], [192.059006, 83.0], [205.051498, 85.0], [217.051804, 40.0], [277.074799, 21.0], [323.079193, 29.0], [337.095795, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 72.0208 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E7_NEG:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338488", "EXTRACTSCAN": "16949", "SCANS": "16949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-9240000000-95dee52a806447975d8e"}, "peaks": [[51.140202, 109.0], [56.937599, 104.0], [59.012501, 668.0], [63.592098, 100.0], [70.570801, 311.0], [71.012398, 265.0], [73.668701, 100.0], [75.007401, 242.0], [78.957603, 215.0], [85.027802, 162.0], [89.023003, 222.0], [101.023102, 189.0], [142.981094, 137.0], [173.388702, 115.0], [178.556503, 110.0], [179.419601, 127.0], [202.301697, 116.0], [235.117096, 121.0], [281.088104, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 97.9562 Da; putative annotation: N/A; putative formula: C3H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ162_neg_1:scan:5370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338489", "EXTRACTSCAN": "16950", "SCANS": "16950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-1290000000-198afe8f7e7b2490cdea"}, "peaks": [[50.262199, 67.0], [53.7729, 62.0], [56.6092, 70.0], [57.843201, 66.0], [68.994598, 351.0], [69.2407, 64.0], [70.167, 66.0], [72.639297, 69.0], [96.9589, 217.0], [111.052696, 61.0], [112.984802, 446.0], [112.992203, 98.0], [125.725601, 77.0], [130.991501, 81.0], [158.431702, 60.0], [177.018295, 206.0], [178.991592, 297.0], [192.988907, 105.0], [194.9879, 118.0], [202.998001, 927.0], [216.988998, 640.0], [218.512299, 354.0], [218.539398, 221.0], [221.009293, 112.0], [224.996307, 77.0], [244.984299, 673.0], [246.988998, 536.0], [264.990997, 999.0], [265.147888, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 76.0532 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:10763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338490", "EXTRACTSCAN": "16951", "SCANS": "16951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0329000000-6736dc71a85ca6600b1a"}, "peaks": [[121.030899, 55.0], [136.047501, 87.0], [149.0233, 61.0], [150.031403, 76.0], [165.054199, 128.0], [195.059998, 78.0], [226.054001, 56.0], [283.102997, 105.0], [283.112488, 84.0], [284.097687, 63.0], [284.110199, 126.0], [311.088196, 231.0], [343.095612, 23.0], [343.118103, 999.0], [351.180298, 70.0], [419.161285, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 220.8618 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.918000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:5242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338491", "EXTRACTSCAN": "16952", "SCANS": "16952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-7910000000-33668c4aaa7ff2f087b0"}, "peaks": [[44.995499, 49.0], [57.973801, 200.0], [59.011002, 203.0], [70.027496, 24.0], [71.010597, 222.0], [72.015999, 24.0], [73.0261, 49.0], [73.143898, 21.0], [74.345901, 21.0], [75.004097, 24.0], [79.013199, 24.0], [83.0075, 24.0], [85.028603, 97.0], [86.030701, 49.0], [87.005898, 21.0], [89.023102, 999.0], [89.454597, 21.0], [90.028397, 49.0], [97.028, 73.0], [99.005203, 24.0], [100.038399, 49.0], [101.023399, 193.0], [107.0345, 24.0], [112.006699, 24.0], [113.023399, 393.0], [114.028198, 97.0], [115.038902, 73.0], [116.037399, 24.0], [117.012901, 24.0], [118.675797, 24.0], [119.031197, 343.0], [120.042297, 24.0], [124.039902, 24.0], [129.008194, 24.0], [131.033707, 122.0], [132.037903, 24.0], [142.050598, 301.0], [143.042297, 24.0], [149.050797, 73.0], [159.028397, 24.0], [160.059692, 122.0], [161.039093, 252.0], [162.041199, 24.0], [179.051193, 360.0], [180.058701, 49.0], [220.381699, 21.0], [221.066498, 233.0], [225.058701, 21.0], [263.074493, 49.0], [340.110992, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 84.0139 Da; putative annotation: N/A; putative formula: C3H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338492", "EXTRACTSCAN": "16953", "SCANS": "16953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-5902000000-a58816baa123d848062a"}, "peaks": [[51.834702, 42.0], [59.012501, 579.0], [63.087799, 50.0], [67.249802, 44.0], [71.012497, 697.0], [73.028, 100.0], [83.012703, 74.0], [85.027901, 131.0], [89.023102, 792.0], [97.028297, 95.0], [97.854401, 55.0], [98.5252, 48.0], [101.023102, 740.0], [113.023102, 413.0], [119.033897, 243.0], [125.023201, 400.0], [126.031097, 56.0], [131.034393, 123.0], [136.014999, 114.0], [139.0009, 60.0], [141.015701, 279.0], [143.034302, 184.0], [151.039093, 999.0], [153.0159, 251.0], [161.044601, 172.0], [165.016602, 150.0], [179.056198, 103.0], [192.156204, 48.0], [214.205597, 60.0], [221.066193, 263.0], [225.065002, 59.0], [229.632004, 61.0], [323.098694, 168.0], [335.008789, 53.0], [345.078491, 117.0], [357.134491, 719.0], [364.094391, 63.0], [379.115997, 203.0], [389.232605, 55.0], [419.976288, 68.0], [486.078094, 54.0], [564.682617, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 117.0035 Da; putative annotation: N/A; putative formula: C7H3NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-1d-4_IR002__219:scan:4581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338493", "EXTRACTSCAN": "16954", "SCANS": "16954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9800000000-caff5bc15d17af0f8ad2"}, "peaks": [[55.915199, 60.0], [59.0121, 81.0], [59.766499, 62.0], [61.9865, 504.0], [62.121899, 82.0], [71.012001, 136.0], [72.991302, 653.0], [73.027603, 598.0], [79.318298, 67.0], [83.012001, 121.0], [84.597397, 74.0], [85.027802, 470.0], [87.210503, 71.0], [95.012001, 94.0], [96.447899, 66.0], [99.0065, 80.0], [101.022598, 148.0], [113.022797, 999.0], [115.241501, 74.0], [116.243896, 70.0], [129.017899, 349.0], [131.033401, 548.0], [157.968994, 124.0], [173.043198, 78.0], [173.516006, 95.0], [175.023407, 356.0], [185.006805, 77.0], [207.049805, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-METHYLTYRAMINE (delta mass: 78.9628 Da; putative annotation: N/A; putative formula: C3H-2NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B3:scan:7407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338494", "EXTRACTSCAN": "16955", "SCANS": "16955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-7900000000-c35f284239ddd4bfebf5"}, "peaks": [[79.957703, 719.0], [80.957298, 50.0], [80.9655, 413.0], [106.042702, 55.0], [107.046402, 113.0], [137.119995, 28.0], [149.098999, 59.0], [150.003906, 33.0], [150.101303, 999.0], [156.107605, 27.0], [168.663895, 24.0], [183.853607, 50.0], [198.652496, 26.0], [202.063705, 68.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\" (delta mass: 44.0628 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:1934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338495", "EXTRACTSCAN": "16956", "SCANS": "16956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1490000000-672436ea19bc95d9ea79"}, "peaks": [[57.0336, 30.0], [59.012798, 38.0], [65.002296, 25.0], [69.0336, 34.0], [73.028397, 23.0], [79.956299, 50.0], [80.964302, 60.0], [83.049301, 21.0], [93.0336, 42.0], [95.0495, 23.0], [96.9589, 25.0], [107.049202, 22.0], [109.064796, 35.0], [121.064796, 28.0], [123.080498, 46.0], [133.065002, 65.0], [135.080597, 32.0], [137.096695, 29.0], [146.036499, 35.0], [147.080994, 64.0], [149.059998, 41.0], [149.096497, 46.0], [157.065308, 27.0], [159.044693, 27.0], [161.060196, 42.0], [161.096497, 32.0], [173.059906, 32.0], [175.039703, 105.0], [175.075897, 370.0], [175.112106, 90.0], [177.055099, 85.0], [177.091797, 40.0], [177.128006, 28.0], [189.092102, 25.0], [191.070801, 45.0], [191.107101, 50.0], [201.055603, 154.0], [201.091507, 66.0], [201.128006, 90.0], [203.106705, 30.0], [204.114899, 22.0], [219.027695, 38.0], [219.066193, 999.0], [219.102997, 233.0], [219.139008, 216.0], [245.118698, 46.0], [263.056793, 475.0], [263.093689, 280.0], [263.129303, 384.0], [263.164703, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norharmane (delta mass: 85.9891 Da; putative annotation: N/A; putative formula: C5H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:1090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338496", "EXTRACTSCAN": "16957", "SCANS": "16957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-d97d9700919572611b7a"}, "peaks": [[87.009903, 55.0], [103.053299, 121.0], [119.050201, 259.0], [140.051498, 352.0], [165.053101, 535.0], [167.060196, 999.0], [209.073303, 602.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 102.0332 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230823_NEG_B3:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338497", "EXTRACTSCAN": "16958", "SCANS": "16958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-5590000000-bad97eac0e132763a6f5"}, "peaks": [[57.034901, 67.0], [58.0303, 68.0], [59.014099, 424.0], [69.034897, 56.0], [71.014198, 221.0], [72.993401, 202.0], [73.0299, 92.0], [75.009201, 134.0], [80.917, 60.0], [85.029999, 177.0], [87.009102, 798.0], [89.024696, 205.0], [96.960403, 79.0], [99.009201, 71.0], [101.024902, 398.0], [103.004501, 149.0], [105.020302, 69.0], [108.046097, 66.0], [113.025299, 154.0], [115.004303, 108.0], [115.039902, 70.0], [119.035797, 101.0], [122.061996, 73.0], [125.024696, 69.0], [128.036804, 58.0], [129.020203, 101.0], [138.056396, 64.0], [143.035507, 59.0], [148.077103, 83.0], [163.025803, 283.0], [164.072601, 88.0], [189.104507, 79.0], [190.087997, 194.0], [205.036606, 160.0], [207.078201, 59.0], [207.1147, 236.0], [233.094604, 213.0], [233.128601, 94.0], [235.047897, 78.0], [251.073898, 57.0], [251.105804, 432.0], [251.141403, 227.0], [259.167786, 169.0], [276.880005, 164.0], [277.085907, 122.0], [277.120789, 75.0], [294.845612, 71.0], [295.065887, 297.0], [295.097687, 999.0], [295.132202, 545.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 242.2601 Da; putative annotation: N/A; putative formula: C12H30N6O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_C10_263:scan:2552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338498", "EXTRACTSCAN": "16959", "SCANS": "16959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9400000000-1cad25d4b7dfb9400fda"}, "peaks": [[51.9916, 116.0], [59.013, 706.0], [66.715401, 195.0], [71.0131, 937.0], [73.0289, 373.0], [83.013496, 216.0], [84.284401, 153.0], [85.028999, 529.0], [90.354401, 139.0], [92.095299, 166.0], [101.0242, 999.0], [113.024399, 384.0], [161.046005, 232.0], [188.275497, 155.0], [250.548996, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 332.2351 Da; putative annotation: N/A; putative formula: C21H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_T2:scan:2252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338499", "EXTRACTSCAN": "16960", "SCANS": "16960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9113050000-f51bc3123bb69d395896"}, "peaks": [[54.2062, 62.0], [57.034302, 67.0], [59.013599, 315.0], [61.395199, 79.0], [63.708302, 70.0], [65.798302, 88.0], [71.014, 282.0], [72.993301, 92.0], [75.008797, 131.0], [85.030098, 180.0], [86.720802, 79.0], [89.0252, 79.0], [95.014297, 131.0], [100.989799, 82.0], [132.486404, 86.0], [140.130997, 84.0], [142.638306, 86.0], [211.260498, 87.0], [287.237915, 225.0], [331.22879, 588.0], [344.771698, 94.0], [421.373596, 101.0], [525.270813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338500", "EXTRACTSCAN": "16961", "SCANS": "16961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-5920000000-48223f53da007258ca1f"}, "peaks": [[57.0336, 436.0], [59.012798, 999.0], [71.012901, 129.0], [71.049103, 54.0], [72.992104, 84.0], [73.028503, 404.0], [75.007797, 72.0], [81.033501, 50.0], [83.0494, 125.0], [85.028503, 130.0], [87.007797, 447.0], [87.044098, 56.0], [95.0494, 111.0], [97.064796, 462.0], [99.044197, 183.0], [101.0597, 588.0], [109.064903, 58.0], [111.043999, 118.0], [111.080399, 112.0], [113.0233, 71.0], [113.0597, 184.0], [115.039001, 87.0], [121.064903, 53.0], [123.080597, 121.0], [125.0597, 81.0], [125.096199, 586.0], [127.075104, 54.0], [137.096298, 269.0], [139.039001, 244.0], [139.075607, 130.0], [141.091293, 171.0], [145.049896, 140.0], [153.091202, 106.0], [155.070694, 53.0], [155.106995, 673.0], [167.070602, 86.0], [169.086304, 266.0], [171.101501, 125.0], [181.086197, 163.0], [181.122604, 161.0], [183.101898, 247.0], [185.081299, 232.0], [199.097107, 490.0], [199.130798, 96.0], [201.075699, 58.0], [219.636795, 88.0], [225.076202, 57.0], [225.113007, 66.0], [243.087494, 538.0], [243.123505, 959.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piperolactam A (delta mass: 25.0052 Da; putative annotation: N/A; putative formula: H-1N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_MBQ_CCP:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338501", "EXTRACTSCAN": "16962", "SCANS": "16962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0290000000-06dce62f4bee9cfe3353"}, "peaks": [[50.616501, 64.0], [57.502102, 68.0], [100.857498, 71.0], [130.982697, 97.0], [137.023804, 148.0], [146.960495, 107.0], [158.976807, 120.0], [174.955002, 200.0], [191.034607, 73.0], [202.062698, 112.0], [205.050705, 147.0], [218.057297, 332.0], [246.053604, 583.0], [256.037109, 112.0], [259.023987, 216.0], [261.076508, 129.0], [274.048492, 999.0], [289.071411, 651.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[2-(2-Furyl)-2-oxoethyl]-3-hydroxy-5-nitro-1,3-dihydro-2H-indol-2-one (delta mass: 76.0201 Da; putative annotation: N/A; putative formula: H4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_NQ_CCP:scan:2349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338502", "EXTRACTSCAN": "16963", "SCANS": "16963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0049000000-6e9f958f8a8914c8a343"}, "peaks": [[53.260799, 39.0], [75.345001, 39.0], [81.530197, 44.0], [151.794998, 44.0], [181.913101, 42.0], [201.428299, 46.0], [224.204895, 88.0], [246.300797, 38.0], [257.060211, 57.0], [273.054993, 283.0], [301.050598, 999.0], [307.726288, 42.0], [333.076996, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FUMARATE (delta mass: 18.0095 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "133.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338503", "EXTRACTSCAN": "16964", "SCANS": "16964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-1b0aae690ed70df9b186"}, "peaks": [[59.012501, 15.0], [71.012497, 181.0], [72.991798, 43.0], [75.007401, 204.0], [87.007599, 11.0], [87.0439, 11.0], [89.023201, 106.0], [99.924599, 12.0], [103.038803, 18.0], [115.002602, 312.0], [115.919601, 999.0], [116.9198, 54.0], [132.8992, 17.0], [132.922501, 106.0], [133.013199, 177.0], [133.049194, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 442.1027 Da; putative annotation: N/A; putative formula: C30H18O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338504", "EXTRACTSCAN": "16965", "SCANS": "16965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-6940012000-f7db3d1cda4c832a74d1"}, "peaks": [[51.0098, 18.0], [58.005299, 30.0], [59.013199, 199.0], [71.013298, 317.0], [72.9925, 35.0], [81.034203, 35.0], [83.049896, 211.0], [85.029297, 63.0], [89.0242, 388.0], [91.865799, 23.0], [93.034302, 177.0], [94.679001, 23.0], [95.014099, 37.0], [101.024696, 155.0], [102.364403, 23.0], [106.046501, 24.0], [109.029503, 309.0], [111.045303, 285.0], [113.024399, 176.0], [115.514198, 21.0], [119.035103, 117.0], [121.029404, 137.0], [123.045197, 250.0], [137.0242, 91.0], [153.487503, 23.0], [155.035095, 238.0], [161.0457, 68.0], [179.056107, 390.0], [241.238693, 26.0], [267.086792, 26.0], [285.098114, 999.0], [323.097504, 27.0], [359.07309, 64.0], [429.138306, 65.0], [447.149506, 99.0], [585.181885, 438.0], [621.159424, 656.0], [621.419373, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Trifluoroacetylpyrrole (delta mass: 149.0369 Da; putative annotation: N/A; putative formula: C10H3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338505", "EXTRACTSCAN": "16966", "SCANS": "16966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4900000000-54750cfe440f23f9448f"}, "peaks": [[51.345699, 121.0], [56.871201, 130.0], [59.0135, 161.0], [60.908798, 116.0], [68.995796, 198.0], [70.985703, 120.0], [78.035202, 285.0], [83.830902, 135.0], [106.891502, 159.0], [110.527496, 134.0], [113.025398, 175.0], [136.353607, 124.0], [150.095001, 153.0], [153.031601, 999.0], [159.239594, 163.0], [162.020798, 883.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 164.0481 Da; putative annotation: N/A; putative formula: C10H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338506", "EXTRACTSCAN": "16967", "SCANS": "16967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-baee9241c54c1a2e1de2"}, "peaks": [[59.013599, 762.0], [61.486, 144.0], [62.029999, 149.0], [67.018799, 240.0], [68.995697, 171.0], [71.013802, 999.0], [72.993202, 330.0], [75.009003, 345.0], [85.0299, 819.0], [88.914597, 146.0], [95.014397, 258.0], [96.960602, 215.0], [97.786201, 149.0], [99.0093, 216.0], [113.025497, 402.0], [117.608498, 172.0], [123.009903, 668.0], [123.0466, 177.0], [181.0513, 653.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 269.1434 Da; putative annotation: N/A; putative formula: C16H20N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338507", "EXTRACTSCAN": "16968", "SCANS": "16968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9130100000-33bca5e071ce23b66190"}, "peaks": [[51.4137, 64.0], [55.0186, 100.0], [57.034302, 290.0], [57.315498, 79.0], [59.013802, 787.0], [61.200199, 72.0], [63.207199, 62.0], [71.014, 999.0], [72.993103, 430.0], [75.008904, 613.0], [75.449303, 63.0], [75.454201, 61.0], [85.030098, 684.0], [85.034401, 72.0], [87.009102, 347.0], [97.066299, 155.0], [99.0093, 181.0], [113.025597, 554.0], [115.056602, 104.0], [145.030197, 147.0], [159.0457, 151.0], [231.882095, 84.0], [270.114899, 379.0], [271.122314, 475.0], [278.050812, 79.0], [285.207611, 376.0], [286.145508, 429.0], [295.54129, 81.0], [461.241394, 773.0], [462.24231, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 102.0355 Da; putative annotation: N/A; putative formula: C3H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:5013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338508", "EXTRACTSCAN": "16969", "SCANS": "16969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3910000000-d1b42533a06eac5a2490"}, "peaks": [[71.010597, 400.0], [81.033401, 171.0], [83.008698, 171.0], [88.754097, 171.0], [89.023003, 400.0], [97.0252, 200.0], [101.021896, 599.0], [113.023399, 171.0], [114.998199, 171.0], [119.0327, 200.0], [125.021698, 171.0], [133.015106, 171.0], [141.020706, 171.0], [143.030502, 400.0], [161.044495, 999.0], [179.054993, 999.0], [217.023193, 171.0], [221.079193, 171.0], [263.070099, 200.0], [281.091187, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 160.0375 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:5679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338509", "EXTRACTSCAN": "16970", "SCANS": "16970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-3921000000-099c7067604cdcb39026"}, "peaks": [[59.011002, 333.0], [61.989601, 333.0], [69.032898, 285.0], [71.013298, 666.0], [83.011902, 285.0], [85.025299, 285.0], [89.019798, 666.0], [97.0289, 666.0], [98.9991, 333.0], [101.027199, 333.0], [109.026604, 285.0], [111.004799, 285.0], [113.017303, 999.0], [115.040199, 285.0], [119.029602, 666.0], [126.056297, 285.0], [126.996902, 285.0], [128.623901, 285.0], [141.0177, 333.0], [143.032593, 999.0], [149.046295, 285.0], [151.043198, 285.0], [155.0, 333.0], [156.128799, 285.0], [157.008102, 285.0], [159.0345, 285.0], [161.043503, 999.0], [167.077301, 285.0], [169.004807, 285.0], [173.031494, 285.0], [179.058105, 666.0], [184.971695, 285.0], [186.041702, 285.0], [190.063904, 285.0], [216.0802, 285.0], [221.066803, 666.0], [240.0858, 285.0], [243.1091, 285.0], [251.092896, 285.0], [254.9245, 333.0], [258.920685, 285.0], [259.054199, 285.0], [261.069, 285.0], [353.944702, 285.0], [357.028992, 285.0], [358.87439, 333.0], [376.909485, 333.0], [400.880188, 333.0], [501.089813, 333.0], [501.313202, 285.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 170.1311 Da; putative annotation: N/A; putative formula: C10H18O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E10:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338510", "EXTRACTSCAN": "16971", "SCANS": "16971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-6900000000-5f4b6da3434f5c8866c7"}, "peaks": [[55.018101, 81.0], [59.0131, 272.0], [59.327999, 45.0], [60.755199, 40.0], [71.013199, 834.0], [73.028801, 362.0], [83.013397, 116.0], [85.028999, 304.0], [87.044899, 55.0], [89.024002, 109.0], [95.013397, 51.0], [97.029297, 44.0], [99.008598, 125.0], [101.024101, 595.0], [108.110298, 43.0], [113.0243, 364.0], [115.076401, 47.0], [121.538902, 46.0], [125.097099, 409.0], [143.035599, 55.0], [151.739304, 47.0], [158.745605, 51.0], [159.029907, 78.0], [161.045807, 274.0], [171.103806, 49.0], [173.082397, 122.0], [187.097702, 999.0], [293.937592, 52.0], [331.141296, 62.0], [331.177307, 138.0], [331.214294, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 502.3678 Da; putative annotation: N/A; putative formula: C32H46N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098424_n:scan:2235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338511", "EXTRACTSCAN": "16972", "SCANS": "16972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7910000000-e6453c295e9f904b96a1"}, "peaks": [[50.933102, 178.0], [54.189098, 195.0], [56.369099, 184.0], [57.905701, 176.0], [59.012199, 838.0], [71.0121, 359.0], [73.047897, 248.0], [78.957497, 294.0], [85.028, 190.0], [89.022797, 777.0], [100.650101, 227.0], [101.023003, 388.0], [104.415199, 207.0], [113.022797, 349.0], [121.027702, 363.0], [125.095802, 817.0], [127.212898, 200.0], [133.050797, 227.0], [159.214005, 228.0], [187.097198, 999.0], [219.174606, 271.0], [243.531494, 237.0], [351.434509, 272.0], [486.987213, 345.0], [585.365417, 340.0], [653.448303, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 182.0681 Da; putative annotation: N/A; putative formula: C10H15O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338512", "EXTRACTSCAN": "16973", "SCANS": "16973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2459000000-40068d9f0abc9dabc1ab"}, "peaks": [[89.028198, 43.0], [96.971603, 219.0], [98.958801, 15.0], [98.977798, 92.0], [100.038902, 61.0], [119.030602, 17.0], [156.987503, 77.0], [156.998093, 19.0], [161.044998, 58.0], [168.986298, 80.0], [179.060394, 267.0], [199.002594, 173.0], [210.993896, 166.0], [229.012802, 93.0], [259.014191, 494.0], [271.012604, 25.0], [341.113403, 355.0], [379.067291, 999.0], [379.082489, 30.0], [441.172607, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 198.0294 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338513", "EXTRACTSCAN": "16974", "SCANS": "16974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0113900000-ac930611559f7c0e44a0"}, "peaks": [[119.050003, 43.0], [145.028305, 31.0], [162.054092, 14.0], [165.057999, 11.0], [193.046494, 29.0], [206.045197, 52.0], [283.152893, 42.0], [284.159302, 34.0], [285.169891, 22.0], [290.188293, 66.0], [316.168396, 364.0], [317.173615, 25.0], [349.202606, 38.0], [350.201996, 28.0], [436.224609, 999.0], [437.226715, 98.0], [478.263794, 25.0], [634.223389, 29.0], [634.279114, 13.0], [634.337097, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_18:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]octadecanamide (delta mass: 45.9497 Da; putative annotation: N/A; putative formula: H-2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "610.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SPC-WM_n:scan:5939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338514", "EXTRACTSCAN": "16975", "SCANS": "16975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0089060000-60c03d881654d9ee837c"}, "peaks": [[156.012207, 51.0], [204.571701, 54.0], [237.222397, 280.0], [263.238007, 235.0], [265.253296, 184.0], [271.209991, 205.0], [282.281311, 267.0], [283.264496, 120.0], [305.051697, 121.0], [305.113495, 51.0], [308.295502, 999.0], [324.28949, 158.0], [338.269287, 62.0], [340.317108, 57.0], [355.033295, 61.0], [516.513123, 81.0], [532.513672, 82.0], [534.524475, 218.0], [564.536621, 692.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L_DOPA (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:2336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338515", "EXTRACTSCAN": "16976", "SCANS": "16976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-5920000000-cce18aee2d38cef273d1"}, "peaks": [[70.029999, 131.0], [74.024902, 999.0], [74.921204, 13.0], [76.007698, 16.0], [82.121201, 14.0], [84.045502, 15.0], [86.0252, 17.0], [88.919701, 18.0], [88.960197, 17.0], [94.030403, 32.0], [98.025497, 168.0], [107.051201, 38.0], [109.030502, 29.0], [115.077499, 87.0], [115.685097, 16.0], [116.0364, 343.0], [121.0308, 20.0], [122.037598, 18.0], [123.045898, 222.0], [133.811798, 18.0], [135.045395, 543.0], [135.054993, 30.0], [176.070007, 104.0], [176.106293, 41.0], [179.033096, 346.0], [194.080597, 146.0], [194.117294, 19.0], [196.060196, 375.0], [198.933807, 17.0], [238.071503, 516.0], [238.109299, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 59.954 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:5307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338516", "EXTRACTSCAN": "16977", "SCANS": "16977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3920000000-8bba5bbca45550a904f6"}, "peaks": [[59.012402, 538.0], [60.0158, 33.0], [61.986801, 27.0], [71.012497, 19.0], [74.0233, 60.0], [75.007202, 50.0], [78.957397, 13.0], [87.007103, 21.0], [89.022903, 29.0], [96.958504, 12.0], [103.918503, 31.0], [117.926804, 11.0], [124.005699, 26.0], [124.049004, 10.0], [130.308304, 10.0], [134.059296, 150.0], [141.015503, 51.0], [156.026398, 22.0], [156.063904, 52.0], [157.0103, 17.0], [157.085098, 120.0], [157.121506, 17.0], [161.044006, 30.0], [163.0858, 20.0], [177.901505, 28.0], [177.970596, 16.0], [178.049194, 999.0], [179.054001, 260.0], [180.054398, 32.0], [181.896194, 33.0], [194.978699, 14.0], [195.980499, 65.0], [196.977798, 18.0], [223.026505, 167.0], [237.869507, 194.0], [237.920898, 13.0], [238.004593, 94.0], [238.073898, 124.0], [238.104507, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 830.4239 Da; putative annotation: N/A; putative formula: C46H58N10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "991.469000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:4562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338517", "EXTRACTSCAN": "16978", "SCANS": "16978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9600000002-d8cd4ed3f6353978b181"}, "peaks": [[71.012604, 838.0], [72.9916, 152.0], [73.028, 192.0], [74.9375, 80.0], [75.0075, 401.0], [78.957703, 224.0], [83.012604, 164.0], [85.028198, 890.0], [87.007301, 339.0], [87.043503, 110.0], [89.023201, 575.0], [91.8004, 240.0], [92.926498, 75.0], [95.012497, 235.0], [96.959, 165.0], [96.968102, 290.0], [99.007698, 576.0], [101.023201, 785.0], [103.038597, 220.0], [106.170097, 77.0], [113.023201, 779.0], [115.039001, 167.0], [119.033897, 199.0], [121.387001, 79.0], [125.022903, 88.0], [131.033905, 376.0], [135.044403, 123.0], [139.002808, 137.0], [143.033798, 454.0], [145.049606, 130.0], [157.013, 147.0], [161.045105, 125.0], [163.060104, 186.0], [173.567001, 78.0], [205.071304, 315.0], [229.6091, 84.0], [244.992798, 77.0], [299.756409, 92.0], [300.371613, 75.0], [320.320099, 79.0], [587.316772, 103.0], [587.987976, 106.0], [588.347778, 91.0], [588.716675, 83.0], [917.394287, 99.0], [918.041687, 82.0], [918.716187, 95.0], [937.47699, 102.0], [955.491577, 999.0], [956.490479, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 196.0367 Da; putative annotation: N/A; putative formula: C9H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338518", "EXTRACTSCAN": "16979", "SCANS": "16979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-d7b650db40d1a35ea776"}, "peaks": [[50.948101, 16.0], [59.012299, 56.0], [71.012299, 42.0], [72.991501, 45.0], [74.715401, 15.0], [75.0075, 21.0], [75.026901, 12.0], [80.048798, 13.0], [81.033096, 19.0], [82.543404, 13.0], [89.023003, 36.0], [91.270599, 14.0], [91.7994, 55.0], [95.012604, 19.0], [98.924599, 13.0], [99.043503, 43.0], [101.022903, 37.0], [102.104897, 12.0], [107.012299, 78.0], [108.020302, 134.0], [109.028099, 373.0], [113.023003, 30.0], [120.043999, 16.0], [123.0075, 211.0], [123.044197, 22.0], [125.023102, 40.0], [135.043793, 687.0], [135.054504, 24.0], [145.064301, 20.0], [147.016205, 14.0], [151.002396, 328.0], [151.038406, 18.0], [152.0103, 985.0], [152.0466, 115.0], [153.018204, 999.0], [153.054306, 289.0], [195.029007, 19.0], [232.432205, 15.0], [292.863007, 16.0], [301.122314, 15.0], [331.583588, 14.0], [349.092804, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-QUINOLINECARBOXYLATE (delta mass: 174.1083 Da; putative annotation: N/A; putative formula: C9H18OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6C:scan:483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338519", "EXTRACTSCAN": "16980", "SCANS": "16980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0900000000-5e47ab644441eb3ce44c"}, "peaks": [[53.934601, 42.0], [69.012604, 38.0], [73.4702, 37.0], [80.7771, 38.0], [83.896698, 37.0], [92.593697, 37.0], [103.941498, 43.0], [105.973099, 37.0], [109.889198, 34.0], [113.133598, 36.0], [114.662498, 41.0], [126.984703, 38.0], [128.0504, 999.0], [129.048004, 79.0], [129.053696, 900.0], [130.087097, 182.0], [131.0905, 47.0], [134.550201, 44.0], [139.215195, 35.0], [172.040207, 436.0], [172.097504, 155.0], [173.043503, 423.0], [173.100601, 97.0], [173.454102, 84.0], [173.462997, 112.0], [195.041199, 42.0], [212.548492, 45.0], [278.741211, 40.0], [286.0802, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 186.0079 Da; putative annotation: N/A; putative formula: C10H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:2907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338520", "EXTRACTSCAN": "16981", "SCANS": "16981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4402290000-7294d2abbb8d98ffdba2"}, "peaks": [[51.163399, 25.0], [55.774899, 26.0], [58.9827, 27.0], [59.0131, 56.0], [71.013199, 110.0], [74.606598, 24.0], [75.904999, 31.0], [80.656097, 27.0], [84.796898, 24.0], [89.024002, 147.0], [101.0242, 125.0], [107.7285, 33.0], [113.024002, 62.0], [119.034798, 69.0], [125.024002, 41.0], [139.869904, 33.0], [159.110306, 36.0], [168.698395, 36.0], [179.056305, 64.0], [182.088303, 32.0], [235.268707, 32.0], [323.099396, 249.0], [340.079498, 35.0], [477.123901, 60.0], [491.140808, 244.0], [527.116516, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 132.0574 Da; putative annotation: 2-METHOXY-4-VINYLPHENOL; putative formula: C9H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C7:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338521", "EXTRACTSCAN": "16982", "SCANS": "16982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-6901000000-79f4c9b09fda4307221c"}, "peaks": [[55.0187, 41.0], [57.034302, 50.0], [59.013699, 368.0], [59.0168, 13.0], [67.018898, 26.0], [68.998199, 29.0], [71.013901, 246.0], [72.993401, 64.0], [73.029503, 11.0], [75.008904, 109.0], [79.957497, 59.0], [83.014198, 19.0], [84.022102, 15.0], [85.029999, 216.0], [85.035004, 10.0], [87.0093, 116.0], [89.024902, 37.0], [95.014702, 48.0], [99.009598, 114.0], [103.004799, 26.0], [106.043701, 22.0], [111.009903, 13.0], [113.025902, 305.0], [113.033897, 14.0], [115.004997, 34.0], [117.020897, 39.0], [119.051498, 70.0], [129.020401, 12.0], [133.066803, 16.0], [134.028, 17.0], [134.038605, 999.0], [149.061798, 228.0], [157.015594, 11.0], [175.025604, 135.0], [183.012894, 95.0], [197.028503, 33.0], [200.761093, 11.0], [325.093201, 292.0], [325.183807, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propylparaben (delta mass: 176.0286 Da; putative annotation: Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_64_Top10_posneg:scan:633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338522", "EXTRACTSCAN": "16983", "SCANS": "16983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-8900000000-cc0c18c9dda3274db4fc"}, "peaks": [[71.013, 141.0], [71.013298, 244.0], [71.013603, 325.0], [71.013901, 260.0], [71.014099, 152.0], [72.992699, 128.0], [72.992996, 128.0], [75.0084, 164.0], [75.008698, 187.0], [75.009003, 130.0], [85.028603, 223.0], [85.028999, 418.0], [85.029404, 606.0], [85.0298, 549.0], [85.030098, 337.0], [85.030502, 140.0], [87.008904, 136.0], [93.033699, 226.0], [93.034103, 404.0], [93.0345, 557.0], [93.034897, 469.0], [93.0354, 280.0], [95.013199, 196.0], [95.013603, 315.0], [95.014, 344.0], [95.014503, 233.0], [99.008301, 205.0], [99.008797, 271.0], [99.0093, 214.0], [108.0215, 195.0], [108.022003, 196.0], [113.023201, 275.0], [113.023697, 521.0], [113.0243, 761.0], [113.024902, 693.0], [113.025398, 428.0], [113.026001, 183.0], [136.016006, 162.0], [136.016693, 182.0], [137.024399, 173.0], [137.025208, 141.0], [145.0616, 139.0], [179.068497, 261.0], [179.069595, 585.0], [179.070801, 934.0], [179.071899, 999.0], [179.072998, 670.0], [179.074203, 344.0], [183.017593, 141.0], [293.091797, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 112.0152 Da; putative annotation: trans-Glutaconic acid; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338523", "EXTRACTSCAN": "16984", "SCANS": "16984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-7900000000-a127bdec8a2f5db5b5ae"}, "peaks": [[55.017502, 14.0], [59.012402, 301.0], [60.0158, 61.0], [61.016701, 40.0], [61.9869, 26.0], [67.608704, 28.0], [68.996696, 17.0], [71.012398, 530.0], [72.991699, 127.0], [73.028, 114.0], [75.007301, 86.0], [83.012299, 42.0], [85.028099, 132.0], [87.007202, 56.0], [89.023003, 61.0], [95.012299, 38.0], [97.027901, 15.0], [99.007401, 49.0], [101.023003, 149.0], [111.007301, 91.0], [113.023003, 424.0], [115.002098, 16.0], [116.927399, 28.0], [125.022903, 16.0], [127.002197, 22.0], [129.018005, 999.0], [131.0336, 21.0], [141.017899, 17.0], [143.033798, 19.0], [159.0289, 22.0], [161.044296, 140.0], [206.974396, 14.0], [219.050201, 15.0], [230.977295, 20.0], [232.924393, 35.0], [246.904297, 32.0], [263.871613, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 108.0213 Da; putative annotation: 4-Hydroxy-6-methyl-2-pyrone; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338524", "EXTRACTSCAN": "16985", "SCANS": "16985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9700000000-e5db9229bd83b211ad8f"}, "peaks": [[54.145, 100.0], [55.891201, 101.0], [59.012402, 175.0], [64.767601, 105.0], [67.357697, 103.0], [71.012604, 192.0], [78.616203, 122.0], [81.033096, 588.0], [85.027702, 321.0], [86.704498, 131.0], [113.022903, 274.0], [125.022797, 999.0], [159.631699, 126.0], [181.035706, 315.0], [228.916306, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 118.0264 Da; putative annotation: L-threonic acid - 30.0 eV; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:3933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338525", "EXTRACTSCAN": "16986", "SCANS": "16986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6910000000-c8454a9e788ff2db0918"}, "peaks": [[54.2519, 14.0], [55.018299, 14.0], [58.005299, 57.0], [59.013199, 156.0], [71.013199, 99.0], [72.876503, 16.0], [72.992599, 105.0], [73.0289, 40.0], [77.093102, 17.0], [83.013496, 58.0], [85.292801, 18.0], [89.024002, 119.0], [89.522598, 15.0], [99.008499, 40.0], [112.201599, 20.0], [113.024101, 19.0], [117.019302, 999.0], [127.392303, 19.0], [163.027802, 29.0], [177.019608, 20.0], [178.3853, 16.0], [189.040802, 23.0], [201.810196, 19.0], [207.015594, 48.0], [207.051605, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Debromohymenialdisine (delta mass: 59.9653 Da; putative annotation: N/A; putative formula: COS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338526", "EXTRACTSCAN": "16987", "SCANS": "16987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1940000000-47bd9e6f8555a4352ccc"}, "peaks": [[59.0135, 127.0], [61.987801, 86.0], [66.035202, 26.0], [81.994698, 28.0], [94.030899, 15.0], [96.008904, 131.0], [98.025002, 85.0], [108.046898, 65.0], [121.030296, 224.0], [125.036102, 140.0], [134.026993, 36.0], [135.056305, 55.0], [136.041199, 101.0], [137.038101, 147.0], [140.031204, 139.0], [141.021698, 19.0], [150.055801, 58.0], [153.062195, 116.0], [153.076004, 19.0], [154.050095, 243.0], [154.068604, 214.0], [156.081604, 39.0], [168.0336, 142.0], [178.065201, 63.0], [179.0448, 84.0], [184.049698, 64.0], [186.048904, 86.0], [190.018204, 606.0], [196.071594, 110.0], [196.076996, 132.0], [199.056396, 89.0], [201.069305, 100.0], [222.076401, 47.0], [226.066406, 224.0], [227.051193, 106.0], [244.076401, 999.0], [244.100296, 25.0], [304.052185, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 308.09 Da; putative annotation: N/A; putative formula: C18H17N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_4:scan:587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338527", "EXTRACTSCAN": "16988", "SCANS": "16988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9636000000-38d53887d21c5640d9ec"}, "peaks": [[57.033501, 170.0], [59.012798, 775.0], [71.012901, 401.0], [72.992203, 166.0], [73.028397, 154.0], [75.007599, 100.0], [80.9645, 110.0], [81.0336, 108.0], [83.012703, 139.0], [85.028603, 204.0], [87.007797, 185.0], [89.0233, 717.0], [97.028397, 103.0], [99.007401, 112.0], [101.023399, 160.0], [107.049004, 106.0], [110.974403, 113.0], [111.043503, 112.0], [113.023598, 159.0], [115.038696, 100.0], [123.044098, 159.0], [125.023598, 128.0], [129.888199, 98.0], [131.034805, 97.0], [137.023804, 106.0], [137.059204, 130.0], [149.060501, 136.0], [153.055298, 104.0], [155.034607, 125.0], [158.041, 99.0], [162.838104, 120.0], [163.076096, 114.0], [189.053101, 124.0], [191.107803, 110.0], [196.977402, 98.0], [203.107498, 191.0], [221.151794, 427.0], [229.124496, 145.0], [247.098495, 119.0], [247.135605, 144.0], [291.125, 181.0], [303.154602, 98.0], [309.135406, 97.0], [329.139587, 111.0], [335.116608, 228.0], [353.08429, 154.0], [353.125885, 320.0], [379.108093, 175.0], [397.112, 999.0], [397.160187, 210.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 126.0319 Da; putative annotation: N/A; putative formula: C6H6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338528", "EXTRACTSCAN": "16989", "SCANS": "16989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9502000000-bbeef799cbc3a6c334ae"}, "peaks": [[57.0336, 232.0], [59.012901, 287.0], [71.012802, 221.0], [74.023697, 87.0], [75.007797, 344.0], [85.028397, 999.0], [87.007599, 458.0], [87.731598, 73.0], [89.023499, 296.0], [97.028297, 87.0], [99.008003, 227.0], [111.007698, 113.0], [112.9907, 80.0], [115.919601, 81.0], [126.681396, 73.0], [129.018402, 989.0], [141.018402, 192.0], [159.029205, 384.0], [162.319397, 75.0], [177.0401, 89.0], [261.511902, 80.0], [296.138, 79.0], [303.070587, 855.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 224.0839 Da; putative annotation: N/A; putative formula: C15H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:8185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338529", "EXTRACTSCAN": "16990", "SCANS": "16990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvr-5922000000-684b75271db400f75c51"}, "peaks": [[53.2285, 63.0], [54.890499, 64.0], [59.012901, 419.0], [60.043598, 76.0], [65.368599, 68.0], [67.3442, 71.0], [71.0131, 383.0], [88.987701, 232.0], [89.023804, 639.0], [90.425903, 102.0], [91.912102, 100.0], [91.914497, 188.0], [95.276299, 89.0], [101.0242, 307.0], [104.919403, 88.0], [107.013397, 91.0], [113.0242, 128.0], [119.035004, 138.0], [123.0084, 122.0], [125.0243, 436.0], [126.907303, 84.0], [131.472, 86.0], [135.045197, 182.0], [155.323105, 86.0], [158.339798, 88.0], [162.032303, 189.0], [165.055893, 111.0], [169.014099, 999.0], [177.055603, 630.0], [178.602905, 84.0], [191.071198, 86.0], [203.071304, 336.0], [205.049393, 93.0], [206.695297, 90.0], [223.352005, 95.0], [227.068893, 129.0], [259.6138, 93.0], [261.003693, 93.0], [262.972992, 101.0], [268.179993, 92.0], [299.990814, 110.0], [300.999115, 295.0], [325.107788, 218.0], [349.105804, 173.0], [350.109985, 191.0], [374.135895, 119.0], [389.160797, 182.0], [521.203613, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 278.0044 Da; putative annotation: N/A; putative formula: C8H12N2O3P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:7076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338530", "EXTRACTSCAN": "16991", "SCANS": "16991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2962000000-b2f904cb06f7527afdeb"}, "peaks": [[59.013, 50.0], [71.013199, 114.0], [72.464104, 37.0], [73.028801, 88.0], [85.0289, 43.0], [87.044701, 83.0], [89.024002, 76.0], [91.912498, 81.0], [91.9151, 37.0], [93.034203, 143.0], [99.008698, 37.0], [101.0242, 72.0], [111.044998, 132.0], [113.099403, 38.0], [123.008499, 40.0], [124.552299, 38.0], [125.024399, 142.0], [137.024307, 111.0], [151.003098, 44.0], [151.039902, 50.0], [155.035004, 131.0], [158.099899, 45.0], [163.039993, 48.0], [168.006195, 58.0], [169.014206, 330.0], [173.045303, 999.0], [179.035294, 54.0], [184.514297, 47.0], [191.035095, 57.0], [203.035294, 87.0], [207.029694, 98.0], [217.014297, 54.0], [231.029907, 151.0], [242.991104, 97.0], [245.008698, 46.0], [245.104095, 46.0], [247.024506, 345.0], [251.019699, 76.0], [260.237213, 39.0], [261.003601, 90.0], [273.003693, 306.0], [275.019897, 86.0], [291.014801, 114.0], [301.000305, 71.0], [337.032501, 40.0], [351.035797, 196.0], [352.038513, 42.0], [373.017609, 322.0], [374.021698, 53.0], [450.2659, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 104.0622 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:8116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338531", "EXTRACTSCAN": "16992", "SCANS": "16992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9627000000-4196a5d8377673496e19"}, "peaks": [[50.470501, 59.0], [55.609699, 62.0], [59.0131, 257.0], [60.4179, 70.0], [60.7677, 72.0], [61.987701, 203.0], [63.174099, 68.0], [71.013199, 257.0], [71.671997, 82.0], [72.001297, 83.0], [73.028801, 164.0], [85.029099, 152.0], [89.024101, 192.0], [89.566704, 76.0], [91.913803, 229.0], [93.789001, 82.0], [97.503403, 89.0], [101.024101, 186.0], [113.024498, 127.0], [113.390198, 80.0], [119.035004, 204.0], [125.024101, 119.0], [161.060898, 94.0], [169.014099, 484.0], [181.087204, 202.0], [203.071594, 121.0], [221.118103, 109.0], [223.891998, 91.0], [239.119598, 90.0], [283.327515, 82.0], [300.998596, 119.0], [325.107605, 230.0], [327.145203, 999.0], [328.148895, 286.0], [351.647888, 99.0], [367.265686, 92.0], [402.086914, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 258.1264 Da; putative annotation: N/A; putative formula: C9H18N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338532", "EXTRACTSCAN": "16993", "SCANS": "16993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9611100000-1c169cd9283bf0096cb5"}, "peaks": [[57.033699, 383.0], [59.012901, 845.0], [69.0336, 238.0], [71.012901, 514.0], [72.992104, 999.0], [73.028503, 901.0], [75.007896, 541.0], [83.012901, 270.0], [83.049103, 210.0], [85.028603, 513.0], [87.007599, 732.0], [87.044197, 316.0], [95.049301, 362.0], [97.028603, 426.0], [99.007797, 309.0], [99.044296, 337.0], [101.023399, 317.0], [107.049301, 240.0], [109.028603, 300.0], [111.044403, 347.0], [113.023598, 341.0], [121.064796, 253.0], [123.044701, 426.0], [125.059998, 319.0], [127.039398, 258.0], [137.060699, 395.0], [150.056107, 198.0], [151.076004, 269.0], [153.054901, 226.0], [163.075897, 237.0], [165.055298, 222.0], [175.076508, 247.0], [177.091705, 272.0], [187.076706, 207.0], [193.087402, 222.0], [201.091599, 226.0], [215.070099, 197.0], [217.085297, 201.0], [225.776505, 219.0], [229.0867, 209.0], [229.123398, 221.0], [257.118286, 227.0], [315.125, 305.0], [333.135803, 205.0], [349.130188, 205.0], [377.121094, 217.0], [407.173309, 242.0], [409.193207, 203.0], [417.176514, 213.0], [421.148712, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Scutellarein (delta mass: 79.9652 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338533", "EXTRACTSCAN": "16994", "SCANS": "16994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0191000000-d8ef4566cf10d79e5e23"}, "peaks": [[119.049797, 31.0], [165.018997, 50.0], [171.0448, 11.0], [185.059906, 28.0], [187.039398, 22.0], [197.060196, 14.0], [199.0383, 11.0], [213.055405, 52.0], [229.049805, 11.0], [241.050797, 92.0], [257.043396, 12.0], [268.036896, 25.0], [270.045288, 16.0], [283.059998, 46.0], [285.04361, 999.0], [365.003204, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 220.0589 Da; putative annotation: N/A; putative formula: C8H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338534", "EXTRACTSCAN": "16995", "SCANS": "16995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q4r-6911000000-e12a82bcd70abfbbf3ef"}, "peaks": [[59.012699, 999.0], [61.9874, 295.0], [71.012901, 520.0], [75.008003, 347.0], [75.486504, 202.0], [89.023499, 852.0], [90.729698, 257.0], [101.023499, 910.0], [101.720802, 229.0], [109.305801, 216.0], [113.023598, 455.0], [119.034302, 382.0], [127.051102, 217.0], [128.034897, 519.0], [131.033997, 369.0], [143.509903, 217.0], [147.065308, 467.0], [178.366501, 190.0], [182.621994, 198.0], [194.010696, 242.0], [207.087799, 333.0], [222.634399, 368.0], [326.297302, 234.0], [369.098297, 480.0], [369.144104, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306733 7,8-Dihydroxycoumarin (delta mass: 87.9799 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:1874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338535", "EXTRACTSCAN": "16996", "SCANS": "16996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0950000000-2240992e6f80bee30020"}, "peaks": [[78.918404, 18.0], [121.029404, 66.0], [131.013794, 20.0], [149.024307, 275.0], [161.0242, 12.0], [175.003693, 231.0], [177.019302, 999.0], [177.091904, 16.0], [177.128204, 15.0], [193.013702, 11.0], [220.900803, 15.0], [221.009201, 636.0], [221.044998, 13.0], [221.080597, 19.0], [221.117599, 24.0], [264.890594, 36.0], [264.999115, 96.0], [265.071991, 50.0], [265.108612, 36.0], [265.144897, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 16.0888 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_icMERS_12HRS_4_Lipid_018_NEG_23Nov16_Precious_HSS-T3_A924:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338536", "EXTRACTSCAN": "16997", "SCANS": "16997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-0429000000-78235631070ecab907c6"}, "peaks": [[85.162498, 65.0], [95.189903, 40.0], [97.139702, 230.0], [113.132797, 195.0], [125.088402, 91.0], [127.223198, 25.0], [137.253204, 354.0], [151.073807, 36.0], [153.116806, 644.0], [155.3703, 23.0], [165.287003, 119.0], [175.301102, 35.0], [181.999207, 67.0], [183.260803, 24.0], [191.306503, 21.0], [197.251801, 89.0], [211.337906, 62.0], [225.440796, 92.0], [227.2957, 54.0], [239.229904, 40.0], [243.266602, 82.0], [253.330994, 30.0], [257.129303, 75.0], [258.368286, 113.0], [265.0737, 38.0], [272.963806, 40.0], [283.368896, 53.0], [284.117004, 125.0], [285.2211, 251.0], [291.410614, 48.0], [301.453888, 51.0], [307.759186, 67.0], [310.359589, 68.0], [311.160004, 92.0], [313.247314, 999.0], [315.139313, 166.0], [316.069305, 59.0], [320.254791, 65.0], [327.443787, 78.0], [329.278595, 176.0], [335.239197, 27.0], [338.005005, 29.0], [339.218689, 72.0], [340.400391, 28.0], [343.30249, 71.0], [346.20459, 137.0], [355.324402, 679.0], [357.17511, 509.0], [372.310791, 357.0], [373.341095, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 668.2551 Da; putative annotation: N/A; putative formula: C40H37N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1171.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8257:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338537", "EXTRACTSCAN": "16998", "SCANS": "16998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2741890000-5789cdba9fe330a481f5"}, "peaks": [[85.032799, 15.0], [87.011398, 41.0], [89.023399, 50.0], [91.040199, 10.0], [97.029701, 16.0], [99.045601, 179.0], [101.0242, 62.0], [113.0243, 156.0], [113.060204, 93.0], [119.032303, 36.0], [125.023903, 32.0], [131.036301, 22.0], [141.056595, 78.0], [143.035706, 150.0], [144.048004, 10.0], [149.043793, 23.0], [161.044907, 157.0], [162.053207, 26.0], [171.070694, 14.0], [173.955597, 16.0], [179.055099, 166.0], [189.075302, 30.0], [201.075302, 43.0], [203.054398, 150.0], [204.061096, 21.0], [221.066193, 152.0], [243.082397, 13.0], [251.094299, 11.0], [261.098297, 74.0], [262.099915, 12.0], [263.077698, 86.0], [281.089111, 13.0], [303.111298, 80.0], [304.104492, 16.0], [323.098785, 73.0], [341.111389, 43.0], [405.160614, 14.0], [485.151398, 999.0], [486.153015, 108.0], [503.161804, 212.0], [504.162994, 16.0], [585.206482, 764.0], [586.206299, 205.0], [587.203674, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 18.0205 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:5508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338538", "EXTRACTSCAN": "16999", "SCANS": "16999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2790000000-2a483de0986ba354c93f"}, "peaks": [[57.034801, 65.0], [59.006599, 76.0], [69.030502, 65.0], [74.031502, 65.0], [80.9618, 76.0], [85.020103, 65.0], [85.985603, 65.0], [98.054604, 65.0], [99.025597, 65.0], [101.025703, 65.0], [104.345299, 65.0], [113.017197, 65.0], [125.024803, 65.0], [126.049896, 65.0], [127.109299, 65.0], [131.983093, 65.0], [157.007996, 65.0], [165.081299, 65.0], [166.988098, 65.0], [171.093903, 151.0], [176.003799, 65.0], [177.128006, 65.0], [178.988403, 76.0], [181.123093, 65.0], [184.0495, 65.0], [185.090103, 76.0], [189.080704, 65.0], [191.0298, 65.0], [194.530502, 65.0], [195.140594, 303.0], [196.988403, 76.0], [197.116699, 76.0], [199.098694, 76.0], [201.116592, 76.0], [203.086594, 65.0], [211.134003, 65.0], [213.137894, 76.0], [215.122498, 76.0], [218.030502, 65.0], [219.021393, 65.0], [221.112595, 76.0], [229.139999, 151.0], [231.020203, 76.0], [231.167694, 151.0], [232.629395, 65.0], [239.128403, 151.0], [257.134796, 999.0], [260.177094, 65.0], [273.121887, 65.0], [275.136993, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-pyruvic acid (delta mass: 27.9994 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_6gi_neg:scan:12447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338539", "EXTRACTSCAN": "17000", "SCANS": "17000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2690000000-44a2d98910493eccf672"}, "peaks": [[52.205799, 36.0], [54.733601, 33.0], [57.861698, 39.0], [62.693001, 37.0], [77.660698, 44.0], [80.4589, 49.0], [82.568703, 34.0], [92.220299, 44.0], [97.930603, 45.0], [99.924698, 41.0], [116.070702, 241.0], [128.034302, 95.0], [146.044296, 241.0], [146.080994, 181.0], [148.571304, 49.0], [174.060593, 54.0], [184.0439, 48.0], [200.039703, 76.0], [202.055099, 999.0], [216.215698, 48.0], [224.626297, 46.0], [230.0504, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 261.1041 Da; putative annotation: N/A; putative formula: C12H23NO-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:6:scan:2451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338540", "EXTRACTSCAN": "17001", "SCANS": "17001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-849d6d6cd2413a4425ce"}, "peaks": [[71.012802, 37.0], [145.029404, 12.0], [146.081406, 50.0], [171.0439, 15.0], [172.039795, 999.0], [173.023697, 49.0], [189.001007, 218.0], [198.055695, 28.0], [200.071198, 17.0], [203.0168, 15.0], [204.011993, 29.0], [226.050797, 24.0], [230.028107, 26.0], [232.0439, 81.0], [286.053314, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dopamine CollisionEnergy:102040 (delta mass: 69.8749 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.947000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_03859:scan:3531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338541", "EXTRACTSCAN": "17002", "SCANS": "17002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-09a2491a592040c2682e"}, "peaks": [[53.1618, 13.0], [57.258202, 14.0], [58.029301, 76.0], [58.4389, 15.0], [60.057999, 14.0], [64.849197, 13.0], [71.646103, 13.0], [80.964897, 35.0], [81.034302, 69.0], [87.925102, 81.0], [91.354401, 15.0], [92.465698, 14.0], [94.980797, 16.0], [100.683899, 16.0], [103.920197, 165.0], [105.378197, 15.0], [106.943703, 29.0], [110.061096, 62.0], [122.0299, 14.0], [123.946297, 42.0], [124.040298, 99.0], [132.959396, 65.0], [137.048004, 23.0], [150.022903, 158.0], [150.056, 34.0], [152.071594, 999.0], [158.377899, 15.0], [166.050995, 194.0], [176.949203, 24.0], [200.201401, 15.0], [208.794601, 13.0], [222.007294, 90.0], [222.042694, 19.0], [222.077301, 33.0], [222.113403, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 294.1842 Da; putative annotation: N/A; putative formula: C18H30O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D12:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338542", "EXTRACTSCAN": "17003", "SCANS": "17003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7950000000-c7dfb434d91b4cd9b720"}, "peaks": [[51.2668, 26.0], [52.547501, 28.0], [53.6478, 27.0], [57.034, 26.0], [57.263401, 23.0], [59.013199, 299.0], [63.218399, 28.0], [68.147102, 27.0], [68.502602, 34.0], [71.013397, 246.0], [73.028999, 192.0], [83.049797, 34.0], [85.029297, 162.0], [87.044998, 44.0], [89.024101, 86.0], [97.029297, 51.0], [99.008698, 93.0], [101.0243, 462.0], [104.280098, 38.0], [113.0242, 183.0], [125.0606, 38.0], [125.097504, 123.0], [125.4804, 39.0], [131.035004, 366.0], [155.107895, 50.0], [159.0298, 67.0], [161.045303, 290.0], [187.098297, 120.0], [291.181488, 999.0], [343.211304, 34.0], [423.225189, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338543", "EXTRACTSCAN": "17004", "SCANS": "17004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9670000000-f3c43861830708838a52"}, "peaks": [[55.017601, 38.0], [57.033199, 59.0], [59.012501, 256.0], [69.033302, 96.0], [71.012497, 200.0], [71.048897, 34.0], [72.991798, 351.0], [73.028198, 156.0], [75.007301, 71.0], [80.963898, 79.0], [81.033203, 60.0], [83.012604, 148.0], [83.048897, 77.0], [85.028198, 273.0], [87.0075, 454.0], [87.0438, 55.0], [89.023201, 77.0], [93.033302, 45.0], [97.028297, 77.0], [99.0075, 112.0], [99.0439, 127.0], [101.023201, 230.0], [103.002502, 60.0], [109.028297, 81.0], [111.043999, 88.0], [113.023201, 213.0], [113.059799, 35.0], [115.002602, 46.0], [115.038902, 57.0], [117.018204, 54.0], [125.0233, 63.0], [127.038902, 101.0], [129.018402, 121.0], [131.034103, 116.0], [142.998001, 35.0], [143.033905, 90.0], [145.013397, 82.0], [145.049393, 80.0], [147.029205, 33.0], [153.018707, 48.0], [155.033997, 80.0], [161.0448, 92.0], [173.044907, 74.0], [175.059906, 50.0], [189.040894, 40.0], [191.056107, 52.0], [217.035095, 274.0], [217.070206, 47.0], [235.045807, 999.0], [235.082397, 895.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 209.033 Da; putative annotation: N/A; putative formula: C10H11NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338544", "EXTRACTSCAN": "17005", "SCANS": "17005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7912000000-72a7827eba36714a022a"}, "peaks": [[55.017502, 95.0], [59.012501, 660.0], [61.9869, 371.0], [71.008904, 95.0], [71.012497, 722.0], [72.007698, 204.0], [72.991997, 107.0], [73.028099, 100.0], [78.957603, 163.0], [82.028603, 92.0], [83.012398, 122.0], [85.028297, 309.0], [87.007401, 192.0], [89.023201, 245.0], [96.958801, 880.0], [100.002701, 512.0], [101.0233, 323.0], [108.007599, 161.0], [112.002899, 999.0], [112.420097, 74.0], [113.0233, 403.0], [115.566597, 85.0], [118.965103, 134.0], [119.844902, 76.0], [121.028503, 77.0], [123.008003, 172.0], [128.034195, 695.0], [129.037201, 88.0], [138.031906, 154.0], [150.016296, 89.0], [152.917007, 134.0], [153.054398, 250.0], [161.044403, 200.0], [183.991302, 132.0], [184.975998, 86.0], [194.927994, 183.0], [210.903702, 111.0], [212.901505, 78.0], [235.081696, 138.0], [254.854401, 95.0], [277.026215, 84.0], [288.882904, 115.0], [306.848694, 131.0], [312.843292, 122.0], [330.852997, 169.0], [334.841003, 97.0], [344.097198, 241.0], [370.867493, 126.0], [386.877106, 85.0], [388.089813, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 284.0904 Da; putative annotation: N/A; putative formula: C14H20O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:4101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338545", "EXTRACTSCAN": "17006", "SCANS": "17006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-1924000000-060338b963378898209e"}, "peaks": [[71.012604, 76.0], [85.028297, 45.0], [95.012604, 40.0], [96.958801, 204.0], [97.028198, 23.0], [101.023598, 44.0], [107.012604, 75.0], [109.028297, 88.0], [111.007698, 53.0], [113.0233, 72.0], [121.028603, 30.0], [123.007599, 187.0], [123.0439, 52.0], [124.015503, 45.0], [125.014503, 34.0], [125.023399, 492.0], [136.987305, 25.0], [137.023499, 48.0], [139.001999, 89.0], [139.039093, 37.0], [140.010498, 66.0], [141.018005, 33.0], [149.023697, 26.0], [151.002899, 188.0], [151.039398, 25.0], [161.058807, 23.0], [168.005707, 147.0], [169.013504, 469.0], [170.016907, 49.0], [175.0383, 23.0], [180.912003, 60.0], [189.054993, 116.0], [190.058105, 25.0], [203.071503, 42.0], [205.050293, 32.0], [210.905304, 24.0], [245.082504, 52.0], [247.015701, 23.0], [248.878601, 33.0], [248.901199, 33.0], [260.873901, 29.0], [274.881287, 26.0], [288.882812, 36.0], [289.071808, 255.0], [290.075714, 130.0], [313.057007, 999.0], [314.060913, 163.0], [316.885315, 31.0], [434.821411, 29.0], [453.103394, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 170.1304 Da; putative annotation: N/A; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:11376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338546", "EXTRACTSCAN": "17007", "SCANS": "17007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-8914000000-d639da4f34b615217a92"}, "peaks": [[50.662201, 122.0], [51.0933, 102.0], [54.284199, 119.0], [55.2164, 114.0], [56.499199, 123.0], [57.256199, 122.0], [59.013199, 552.0], [59.695301, 127.0], [66.042297, 127.0], [71.013397, 184.0], [79.287697, 138.0], [85.836502, 137.0], [89.024101, 300.0], [95.746902, 137.0], [101.024597, 185.0], [112.985901, 168.0], [113.024696, 183.0], [119.035202, 139.0], [119.691902, 191.0], [139.051193, 146.0], [152.027695, 150.0], [187.133606, 999.0], [188.137405, 180.0], [199.948196, 156.0], [230.723297, 142.0], [276.311615, 140.0], [280.062592, 156.0], [349.036011, 194.0], [349.186707, 982.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dehydroascorbic acid (delta mass: 174.0164 Da; putative annotation: N/A; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run643:scan:977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338547", "EXTRACTSCAN": "17008", "SCANS": "17008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-7900000000-a451c100976f86e6f291"}, "peaks": [[52.593399, 33.0], [52.601501, 40.0], [53.805099, 33.0], [54.3092, 34.0], [57.033901, 144.0], [57.3974, 36.0], [60.117001, 35.0], [67.018402, 58.0], [68.997498, 36.0], [71.013397, 999.0], [71.017097, 82.0], [72.992599, 52.0], [73.029099, 57.0], [77.288399, 35.0], [82.773499, 34.0], [83.013397, 177.0], [85.028999, 112.0], [87.0084, 93.0], [92.068802, 108.0], [94.009201, 46.0], [96.993103, 57.0], [98.5271, 46.0], [98.781898, 36.0], [99.008698, 201.0], [111.008904, 323.0], [112.987999, 593.0], [115.003998, 113.0], [124.988098, 71.0], [127.004303, 57.0], [129.019302, 472.0], [132.424103, 39.0], [140.983704, 40.0], [142.998703, 830.0], [143.009705, 56.0], [145.014603, 95.0], [147.574402, 44.0], [173.009201, 439.0], [179.977707, 38.0], [242.1931, 44.0], [264.611115, 42.0], [325.208496, 40.0], [333.110687, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 67.163 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:8549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338548", "EXTRACTSCAN": "17009", "SCANS": "17009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-1590000000-3e6301cdf26884a7b8e8"}, "peaks": [[59.0135, 223.0], [72.992798, 102.0], [100.933701, 155.0], [116.050598, 119.0], [116.928596, 109.0], [130.065796, 114.0], [141.976105, 77.0], [142.066406, 145.0], [158.061096, 665.0], [186.056107, 178.0], [204.066696, 999.0], [209.191101, 103.0], [225.222595, 413.0], [226.050598, 94.0], [244.046997, 111.0], [253.183502, 122.0], [271.195709, 146.0], [271.228302, 799.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Nitroethyl)phenyl 6-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside (delta mass: 508.1606 Da; putative annotation: N/A; putative formula: C26H20N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "968.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_RE12_01_3001:scan:168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338549", "EXTRACTSCAN": "17010", "SCANS": "17010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0590200000-62a61dea69b5dff0d3bf"}, "peaks": [[71.019798, 10.0], [85.033997, 10.0], [89.028397, 33.0], [97.028999, 13.0], [101.025703, 24.0], [113.0243, 26.0], [125.024002, 97.0], [131.035004, 49.0], [139.041199, 13.0], [143.035004, 14.0], [149.044998, 146.0], [150.048096, 10.0], [166.051697, 225.0], [167.056396, 17.0], [191.056396, 63.0], [233.067993, 91.0], [293.088715, 999.0], [294.092896, 73.0], [295.097687, 10.0], [413.147003, 33.0], [460.148407, 215.0], [461.151093, 17.0], [506.155304, 53.0], [507.156799, 10.0], [543.964478, 18.0], [805.986084, 62.0], [806.989502, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 71.0002 Da; putative annotation: N/A; putative formula: C2HNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:2072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338550", "EXTRACTSCAN": "17011", "SCANS": "17011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0920000000-286a3cac1452e53dd86f"}, "peaks": [[76.063499, 40.0], [95.622101, 34.0], [99.924896, 52.0], [114.102501, 45.0], [115.054398, 63.0], [127.777199, 42.0], [131.049103, 96.0], [136.987595, 38.0], [142.065506, 396.0], [158.036301, 108.0], [159.044403, 999.0], [175.039703, 302.0], [181.003006, 47.0], [181.896606, 294.0], [184.875397, 68.0], [187.039993, 96.0], [187.488998, 42.0], [202.050095, 157.0], [202.886093, 76.0], [224.615997, 79.0], [230.045807, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Resveratrol 4'-O-D-glucuronide (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338551", "EXTRACTSCAN": "17012", "SCANS": "17012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4970300000-b5fa02ac3ce284b436e1"}, "peaks": [[50.821999, 11.0], [50.929199, 15.0], [51.633301, 12.0], [54.320599, 11.0], [58.336399, 16.0], [59.013699, 80.0], [62.1404, 12.0], [71.013702, 58.0], [72.992897, 18.0], [75.008499, 46.0], [85.029404, 173.0], [87.008598, 41.0], [92.0634, 22.0], [93.483002, 12.0], [95.013802, 57.0], [99.008904, 67.0], [101.024399, 14.0], [103.0037, 64.0], [113.024399, 720.0], [115.0037, 33.0], [117.019302, 53.0], [117.144699, 16.0], [129.019394, 55.0], [157.014297, 20.0], [161.752197, 14.0], [175.024597, 194.0], [193.035904, 30.0], [227.071396, 999.0], [295.191803, 43.0], [330.110596, 16.0], [403.102997, 392.0], [471.220093, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 546.1186 Da; putative annotation: N/A; putative formula: C20H27N4O10PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:8989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338552", "EXTRACTSCAN": "17013", "SCANS": "17013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lk9-7922004000-eb6321cbc5ff80d8451c"}, "peaks": [[52.1129, 205.0], [56.517899, 175.0], [59.0131, 353.0], [60.3894, 179.0], [62.7892, 191.0], [64.932999, 175.0], [71.012901, 324.0], [73.028603, 235.0], [76.706596, 191.0], [85.028603, 179.0], [89.023804, 212.0], [91.562202, 196.0], [101.023697, 984.0], [113.023697, 210.0], [115.075699, 999.0], [143.034302, 278.0], [148.251495, 184.0], [161.045593, 312.0], [163.060593, 269.0], [215.480804, 299.0], [215.492798, 575.0], [303.512787, 556.0], [318.55011, 204.0], [326.016815, 197.0], [421.063904, 219.0], [555.88208, 201.0], [605.165771, 625.0], [621.163696, 983.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 149.4334 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S047:scan:3472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338553", "EXTRACTSCAN": "17014", "SCANS": "17014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0903000000-8c9932b853a336513017"}, "peaks": [[107.0597, 41.0], [114.056602, 51.0], [124.005898, 20.0], [142.051605, 21.0], [147.067902, 21.0], [150.066696, 32.0], [151.048294, 161.0], [154.012405, 11.0], [158.046494, 66.0], [160.064407, 56.0], [167.014893, 249.0], [168.076508, 999.0], [169.059494, 53.0], [169.077499, 24.0], [169.085495, 198.0], [170.0793, 23.0], [171.078506, 34.0], [178.057602, 35.0], [311.03421, 254.0], [311.098602, 31.0], [311.142212, 46.0], [311.172302, 185.0], [312.040009, 16.0], [312.119904, 16.0], [313.043915, 93.0], [313.075287, 78.0], [314.158691, 62.0], [316.117401, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 95.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Plasma-1:scan:2466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338554", "EXTRACTSCAN": "17015", "SCANS": "17015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-2960000000-0ac918e02bdb00737813"}, "peaks": [[59.014301, 977.0], [71.014198, 118.0], [87.009804, 187.0], [89.0252, 520.0], [101.025497, 137.0], [103.039398, 138.0], [113.024399, 301.0], [114.0569, 191.0], [116.072098, 466.0], [117.0186, 447.0], [119.035202, 508.0], [125.024696, 84.0], [135.029999, 308.0], [141.016907, 170.0], [143.034897, 180.0], [147.030807, 213.0], [154.0616, 142.0], [161.047806, 804.0], [162.044907, 82.0], [167.021301, 365.0], [173.093094, 132.0], [174.992096, 123.0], [176.9758, 95.0], [179.055405, 330.0], [185.056, 78.0], [189.004593, 152.0], [189.038895, 207.0], [191.105499, 213.0], [194.093506, 90.0], [198.0746, 81.0], [201.103195, 91.0], [202.988495, 153.0], [207.052704, 999.0], [217.005493, 422.0], [238.079407, 116.0], [242.077499, 89.0], [245.069702, 101.0], [250.145401, 170.0], [255.129196, 171.0], [255.232697, 657.0], [256.094299, 372.0], [256.228485, 69.0], [256.991302, 69.0], [257.131897, 120.0], [262.935913, 104.0], [263.15329, 93.0], [269.127502, 117.0], [269.247986, 100.0], [273.001709, 95.0], [274.060211, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 293.0013 Da; putative annotation: N/A; putative formula: C13H3N5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338555", "EXTRACTSCAN": "17016", "SCANS": "17016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tv-9230000000-75634072d9af42854b87"}, "peaks": [[55.339001, 122.0], [57.033001, 124.0], [59.012501, 965.0], [67.912697, 127.0], [71.012398, 512.0], [75.007202, 363.0], [85.028099, 937.0], [87.007301, 253.0], [89.022903, 254.0], [91.791603, 172.0], [95.012398, 229.0], [96.959, 221.0], [99.0075, 335.0], [113.023003, 686.0], [146.023605, 428.0], [172.974899, 182.0], [228.021301, 589.0], [275.734985, 170.0], [291.993286, 999.0], [331.585388, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 768.4361 Da; putative annotation: N/A; putative formula: C47H56N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.492000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_11-03:scan:1783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338556", "EXTRACTSCAN": "17017", "SCANS": "17017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9600000000-b1843ba3bebca685a0da"}, "peaks": [[59.013199, 801.0], [64.522903, 136.0], [67.678398, 122.0], [71.013397, 808.0], [73.029099, 236.0], [74.672997, 134.0], [79.254997, 131.0], [80.891602, 120.0], [83.013702, 149.0], [85.029297, 239.0], [85.960503, 126.0], [86.389198, 124.0], [87.323502, 147.0], [88.361603, 161.0], [89.0242, 578.0], [91.9123, 328.0], [92.233299, 140.0], [96.3414, 133.0], [97.029297, 185.0], [97.293701, 131.0], [100.199203, 128.0], [101.024399, 999.0], [102.887199, 135.0], [105.824699, 134.0], [113.024597, 700.0], [116.815903, 135.0], [119.035301, 231.0], [130.797394, 173.0], [131.035004, 149.0], [153.715195, 155.0], [161.045593, 398.0], [221.066696, 147.0], [246.952194, 127.0], [286.706604, 147.0], [312.399506, 161.0], [350.649689, 156.0], [554.007812, 182.0], [585.836121, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 294.882 Da; putative annotation: N/A; putative formula: HN5O6S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.896000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:13044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338557", "EXTRACTSCAN": "17018", "SCANS": "17018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-1910100000-a2e2af97a65989c89409"}, "peaks": [[65.0019, 35.0], [71.012398, 47.0], [72.9916, 11.0], [75.007401, 26.0], [83.012398, 35.0], [85.028099, 133.0], [87.007301, 19.0], [89.023003, 14.0], [95.012497, 40.0], [99.0075, 46.0], [103.002296, 33.0], [107.012497, 130.0], [113.023102, 344.0], [114.026604, 23.0], [115.002197, 16.0], [117.018097, 21.0], [125.023201, 52.0], [129.018295, 17.0], [135.044006, 589.0], [136.047394, 54.0], [146.961395, 12.0], [151.002594, 999.0], [152.005905, 85.0], [153.007507, 11.0], [161.023605, 33.0], [163.950699, 15.0], [169.013397, 25.0], [174.955505, 27.0], [175.023895, 203.0], [176.0271, 16.0], [191.945496, 162.0], [259.933807, 50.0], [287.056305, 421.0], [288.059692, 90.0], [463.088593, 390.0], [464.091888, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338558", "EXTRACTSCAN": "17019", "SCANS": "17019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q0-9521000000-c9d4f97119c45b0e69af"}, "peaks": [[57.033401, 224.0], [59.012699, 626.0], [64.702904, 125.0], [65.973503, 112.0], [69.704399, 118.0], [71.012802, 235.0], [72.991997, 186.0], [73.028397, 389.0], [75.007698, 406.0], [85.028397, 289.0], [86.237801, 125.0], [87.007599, 876.0], [87.0439, 164.0], [89.023697, 271.0], [97.064796, 255.0], [99.007401, 130.0], [99.0439, 177.0], [103.002701, 179.0], [109.776398, 116.0], [113.059898, 271.0], [115.038803, 159.0], [125.059303, 147.0], [127.039398, 179.0], [127.076302, 137.0], [129.055298, 195.0], [145.049393, 154.0], [160.841095, 999.0], [161.841705, 268.0], [224.341202, 278.0], [273.136505, 124.0], [281.521515, 140.0], [287.113892, 322.0], [288.918915, 226.0], [333.116608, 368.0], [333.155396, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 326.0269 Da; putative annotation: N/A; putative formula: C13H10O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338559", "EXTRACTSCAN": "17020", "SCANS": "17020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ed-6970000000-ae0a73317b6babdba435"}, "peaks": [[54.711601, 91.0], [55.608799, 79.0], [56.1264, 90.0], [59.013, 124.0], [63.4156, 82.0], [65.844299, 93.0], [73.0289, 261.0], [77.345398, 112.0], [85.029099, 113.0], [85.099197, 106.0], [87.008301, 135.0], [91.032204, 90.0], [91.935898, 93.0], [93.034203, 268.0], [98.620598, 93.0], [99.991798, 113.0], [109.457497, 88.0], [111.045097, 230.0], [113.0242, 98.0], [128.035507, 94.0], [133.014008, 512.0], [135.832306, 102.0], [155.034607, 102.0], [173.045197, 999.0], [179.055893, 138.0], [190.528107, 99.0], [191.056305, 340.0], [205.050797, 191.0], [221.045395, 142.0], [231.030106, 289.0], [247.025101, 107.0], [249.040497, 704.0], [257.008392, 125.0], [258.603699, 119.0], [275.019714, 302.0], [293.030396, 353.0], [321.361786, 114.0], [430.493591, 122.0], [448.223999, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 828.9684 Da; putative annotation: N/A; putative formula: C29H23N3O16S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1022.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-3-Neg_01_5815:scan:4584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338560", "EXTRACTSCAN": "17021", "SCANS": "17021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0800000009-38c31ea96589da4f01e2"}, "peaks": [[101.021202, 32.0], [103.002998, 57.0], [103.163101, 25.0], [113.025398, 86.0], [131.036102, 123.0], [131.390106, 17.0], [133.015503, 77.0], [149.042603, 32.0], [163.0242, 24.0], [164.030197, 32.0], [175.019699, 21.0], [193.035507, 999.0], [193.2883, 23.0], [193.456207, 19.0], [193.731598, 21.0], [194.038101, 86.0], [210.166, 18.0], [212.636093, 18.0], [256.242401, 18.0], [393.2276, 21.0], [422.480408, 18.0], [483.934601, 18.0], [631.073608, 30.0], [777.275818, 18.0], [779.429688, 17.0], [812.396912, 24.0], [879.481384, 22.0], [911.467285, 29.0], [954.547424, 17.0], [954.856079, 17.0], [954.958801, 20.0], [955.454773, 686.0], [956.195801, 17.0], [956.319519, 24.0], [956.406006, 19.0], [956.459106, 451.0], [956.56543, 50.0], [956.641113, 26.0], [956.782776, 30.0], [956.840576, 27.0], [956.954895, 17.0], [957.068115, 17.0], [957.461182, 140.0], [957.742126, 16.0], [958.075806, 17.0], [958.457397, 93.0], [959.057373, 23.0], [959.189392, 27.0], [959.542725, 22.0], [959.937317, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 159.0294 Da; putative annotation: N/A; putative formula: C5HN7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-05-ESIneg_01_30828:scan:405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338561", "EXTRACTSCAN": "17022", "SCANS": "17022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-8906320000-618c71e45575aacdc717"}, "peaks": [[71.012703, 999.0], [71.080597, 237.0], [75.0075, 587.0], [89.023201, 612.0], [95.014099, 637.0], [101.0242, 487.0], [113.024002, 587.0], [119.035103, 699.0], [132.045303, 450.0], [148.040894, 849.0], [176.037506, 300.0], [338.116302, 649.0], [339.097595, 512.0], [340.086487, 412.0], [388.042114, 562.0], [388.798401, 375.0], [410.78299, 412.0], [441.125, 599.0], [499.879089, 275.0], [500.138092, 300.0], [500.388092, 587.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 28.0679 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL27:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338562", "EXTRACTSCAN": "17023", "SCANS": "17023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-966978390cc968a887bf"}, "peaks": [[66.034599, 111.0], [92.052299, 241.0], [94.065002, 199.0], [105.020401, 70.0], [107.035698, 566.0], [108.0467, 95.0], [120.0466, 100.0], [120.085098, 200.0], [121.0522, 75.0], [122.062897, 882.0], [134.062393, 317.0], [134.098694, 159.0], [148.113098, 555.0], [150.055206, 559.0], [152.058502, 169.0], [164.070007, 672.0], [166.043701, 294.0], [176.070297, 787.0], [176.108505, 999.0], [193.972794, 191.0], [194.031494, 191.0], [194.085205, 540.0], [194.1185, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 140.4926 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S038:scan:3478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338563", "EXTRACTSCAN": "17024", "SCANS": "17024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0593000000-3d21c62846c6fa26a978"}, "peaks": [[107.041901, 25.0], [109.028801, 111.0], [109.064796, 17.0], [121.028702, 76.0], [122.038101, 41.0], [134.035797, 38.0], [135.042404, 19.0], [137.021606, 82.0], [137.061905, 215.0], [138.065598, 49.0], [141.023697, 69.0], [181.052307, 243.0], [182.0569, 44.0], [197.067596, 12.0], [217.018402, 36.0], [225.054398, 12.0], [227.1064, 12.0], [231.080505, 50.0], [251.066299, 52.0], [253.549194, 78.0], [258.994598, 46.0], [261.007812, 999.0], [262.000305, 20.0], [262.018005, 219.0], [263.012512, 93.0], [266.068604, 67.0], [266.0755, 40.0], [317.053802, 80.0], [395.11731, 252.0], [395.161407, 122.0], [396.121002, 89.0], [398.106903, 33.0], [399.099792, 66.0], [401.011414, 139.0], [401.118896, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 776.4356 Da; putative annotation: N/A; putative formula: C53H61O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1117.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338564", "EXTRACTSCAN": "17025", "SCANS": "17025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0909-3910010202-35a83bca6274e3be23fd"}, "peaks": [[77.945, 129.0], [85.028297, 304.0], [89.023598, 489.0], [95.012703, 177.0], [98.970497, 110.0], [101.0233, 451.0], [113.0233, 999.0], [119.033997, 106.0], [124.0159, 215.0], [125.023697, 178.0], [143.034195, 206.0], [161.045197, 480.0], [225.138596, 235.0], [225.161697, 111.0], [244.872696, 107.0], [257.072906, 135.0], [306.201904, 112.0], [457.335785, 178.0], [499.346313, 169.0], [565.359375, 182.0], [583.36792, 286.0], [643.384583, 138.0], [733.403076, 109.0], [751.43042, 136.0], [775.431091, 356.0], [788.015686, 132.0], [793.439575, 360.0], [805.432312, 159.0], [955.488525, 892.0], [1057.530884, 212.0], [1117.550781, 885.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 572.3724 Da; putative annotation: N/A; putative formula: C35H56O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338565", "EXTRACTSCAN": "17026", "SCANS": "17026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-9811000000-bb1dad1f948d32f3f6dd"}, "peaks": [[59.012901, 617.0], [59.567001, 81.0], [60.4482, 82.0], [63.519199, 79.0], [71.012802, 638.0], [85.028503, 158.0], [89.023399, 657.0], [101.023399, 999.0], [108.213898, 90.0], [113.023598, 399.0], [119.033997, 216.0], [126.904297, 147.0], [161.045395, 320.0], [190.546097, 87.0], [213.996902, 94.0], [218.7798, 98.0], [268.148102, 104.0], [303.132111, 176.0], [303.168701, 198.0], [719.690186, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 67.9975 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep2:scan:1080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338566", "EXTRACTSCAN": "17027", "SCANS": "17027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0910000000-6d2e457758abafc29457"}, "peaks": [[58.989899, 17.0], [68.994202, 53.0], [72.0578, 16.0], [80.963699, 11.0], [92.918404, 27.0], [109.064697, 19.0], [112.984398, 999.0], [112.990898, 14.0], [112.992699, 23.0], [118.946701, 18.0], [121.028397, 14.0], [136.908707, 62.0], [137.0961, 307.0], [152.916306, 28.0], [152.931793, 11.0], [152.977402, 14.0], [154.961395, 23.0], [154.9729, 223.0], [161.059799, 33.0], [174.917297, 27.0], [177.091904, 26.0], [180.911194, 88.0], [180.972107, 18.0], [181.047806, 35.0], [181.086197, 767.0], [181.1026, 21.0], [192.927597, 63.0], [202.914993, 45.0], [202.957306, 20.0], [205.047195, 16.0], [205.084793, 47.0], [220.923004, 69.0], [231.064194, 42.0], [248.899399, 18.0], [248.938705, 55.0], [248.973602, 59.0], [248.998398, 23.0], [249.039902, 16.0], [249.0755, 104.0], [249.115799, 38.0], [249.149399, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 557.4325 Da; putative annotation: N/A; putative formula: C30H60N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.489000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096914_n:scan:2571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338567", "EXTRACTSCAN": "17028", "SCANS": "17028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0970-9611202000-9229c527aa577793acfa"}, "peaks": [[54.162601, 170.0], [59.012199, 639.0], [71.012299, 428.0], [80.939697, 196.0], [85.2565, 228.0], [88.766502, 187.0], [89.023003, 999.0], [101.0233, 352.0], [112.9842, 381.0], [113.903503, 203.0], [119.0336, 305.0], [139.992798, 202.0], [161.045807, 224.0], [172.636307, 208.0], [187.404602, 210.0], [220.779007, 280.0], [280.317505, 236.0], [367.094788, 285.0], [378.496613, 241.0], [410.364288, 720.0], [621.21698, 231.0], [690.481873, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338568", "EXTRACTSCAN": "17029", "SCANS": "17029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9870000000-a076b2c154b6a7d26b81"}, "peaks": [[57.033501, 624.0], [59.012798, 389.0], [69.033401, 41.0], [71.012901, 102.0], [71.049202, 42.0], [72.992104, 120.0], [73.028397, 166.0], [75.0075, 50.0], [83.049202, 301.0], [85.028503, 143.0], [87.007797, 780.0], [95.048897, 60.0], [97.028603, 69.0], [97.064796, 283.0], [99.044197, 110.0], [101.023102, 41.0], [103.002502, 54.0], [109.064796, 211.0], [111.044098, 129.0], [111.080498, 174.0], [113.023201, 46.0], [113.059799, 88.0], [115.039101, 89.0], [123.080399, 51.0], [125.059898, 127.0], [125.095901, 167.0], [127.038902, 72.0], [127.0755, 93.0], [135.080704, 44.0], [137.059692, 116.0], [139.076096, 73.0], [151.075302, 140.0], [151.112106, 171.0], [153.054901, 359.0], [153.091293, 126.0], [155.070404, 158.0], [169.086395, 229.0], [177.091202, 41.0], [185.080902, 47.0], [195.065201, 45.0], [195.102005, 232.0], [199.060898, 99.0], [213.078293, 117.0], [213.112701, 715.0], [220.845093, 285.0], [221.384293, 47.0], [239.092407, 214.0], [257.066895, 123.0], [257.102814, 999.0], [257.1492, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 646.3365 Da; putative annotation: N/A; putative formula: C46H47OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-B-CC:scan:8301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338569", "EXTRACTSCAN": "17030", "SCANS": "17030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-4900000000-ff56324dd98e69d42fd2"}, "peaks": [[59.012299, 112.0], [67.082802, 58.0], [71.012299, 221.0], [72.991501, 663.0], [76.132103, 63.0], [79.561203, 59.0], [80.963402, 76.0], [85.028099, 218.0], [87.659401, 67.0], [89.023003, 96.0], [92.1092, 109.0], [95.012703, 78.0], [101.0233, 76.0], [103.001801, 78.0], [105.017899, 276.0], [113.023003, 999.0], [121.0895, 67.0], [131.033798, 164.0], [142.092194, 71.0], [156.105301, 71.0], [161.007996, 291.0], [175.023895, 160.0], [175.204498, 66.0], [181.742203, 64.0], [193.0345, 949.0], [249.026398, 70.0], [337.529205, 77.0], [344.997498, 68.0], [346.325409, 78.0], [677.357422, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097010_n:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338570", "EXTRACTSCAN": "17031", "SCANS": "17031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl9-3793000000-a22f7c215955c4643503"}, "peaks": [[57.033001, 41.0], [59.304298, 37.0], [71.012001, 42.0], [78.953796, 34.0], [78.957603, 296.0], [81.587799, 43.0], [85.027901, 41.0], [96.958298, 68.0], [96.968399, 41.0], [97.0644, 153.0], [97.181801, 47.0], [109.028198, 85.0], [123.0075, 131.0], [125.059502, 80.0], [128.370605, 42.0], [137.023193, 111.0], [138.031097, 208.0], [139.038605, 91.0], [139.076004, 46.0], [149.0233, 72.0], [151.038895, 81.0], [159.065308, 294.0], [159.816605, 54.0], [179.033401, 54.0], [181.047394, 567.0], [215.070999, 142.0], [233.103195, 150.0], [240.039597, 47.0], [256.038513, 123.0], [270.09079, 91.0], [271.061493, 999.0], [286.084808, 766.0], [295.962585, 50.0], [301.007599, 76.0], [301.072205, 84.0], [301.108307, 364.0], [301.165192, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 39.9877 Da; putative annotation: N/A; putative formula: C2HO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "768.548000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_34_NEG_fotoquimica_escuro_controle3_30min:scan:4007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338571", "EXTRACTSCAN": "17032", "SCANS": "17032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0190800100-8d089f95ff44c9734a89"}, "peaks": [[140.0159, 63.0], [196.040405, 92.0], [267.275696, 82.0], [281.251495, 999.0], [282.261993, 36.0], [283.250702, 18.0], [446.293488, 100.0], [446.314392, 166.0], [464.317688, 841.0], [728.554504, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_22:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]docosanamide (delta mass: 59.9823 Da; putative annotation: N/A; putative formula: CO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "680.581000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6082:D7_A_01:scan:2094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338572", "EXTRACTSCAN": "17033", "SCANS": "17033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0014019000-c66e1f48cb2bf7e8c036"}, "peaks": [[152.995895, 10.0], [210.974792, 32.0], [237.222397, 67.0], [255.233093, 11.0], [263.237701, 56.0], [281.248901, 12.0], [283.264313, 13.0], [321.315887, 46.0], [338.342804, 57.0], [339.326599, 56.0], [364.35849, 247.0], [380.353302, 48.0], [572.57843, 21.0], [588.572876, 51.0], [590.588379, 91.0], [620.598694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3,8-Dihydroxy-8-(hydroxymethyl)-3-methyl-2-oxodecahydroazulen-5-yl)propan-2-yl hexopyranoside (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8RM_BESC-133-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run874:scan:1032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338573", "EXTRACTSCAN": "17034", "SCANS": "17034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1200900000-a920d6f27db0a0fb4dd6"}, "peaks": [[71.013397, 77.0], [73.029099, 31.0], [85.029297, 24.0], [89.024399, 19.0], [99.008904, 19.0], [101.024399, 87.0], [113.024597, 39.0], [159.029694, 14.0], [161.0457, 86.0], [315.18161, 97.0], [447.223694, 999.0], [507.243103, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 26.0211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.mo._1-F,2_01_16839:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338574", "EXTRACTSCAN": "17035", "SCANS": "17035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053s-0190000000-da8266ba4c9143fa99fb"}, "peaks": [[60.257401, 53.0], [69.230499, 53.0], [84.7752, 43.0], [93.317299, 35.0], [95.063004, 45.0], [133.285202, 65.0], [144.278, 40.0], [151.087997, 55.0], [155.335297, 50.0], [162.805893, 50.0], [171.140701, 73.0], [172.809906, 40.0], [173.0289, 57.0], [182.141907, 68.0], [187.017807, 37.0], [193.065994, 50.0], [197.017105, 40.0], [198.703995, 43.0], [209.153793, 57.0], [211.051102, 48.0], [213.564896, 45.0], [223.827194, 33.0], [226.975403, 62.0], [227.033295, 130.0], [228.774796, 45.0], [232.473694, 40.0], [232.716705, 40.0], [235.541306, 42.0], [239.248596, 68.0], [239.979797, 47.0], [241.058502, 82.0], [251.124298, 37.0], [253.400406, 45.0], [255.030701, 464.0], [256.039886, 217.0], [264.317505, 35.0], [266.028595, 68.0], [269.012787, 70.0], [270.687897, 85.0], [272.075714, 38.0], [281.0047, 68.0], [281.065887, 42.0], [283.021698, 42.0], [283.920288, 77.0], [284.038391, 999.0], [285.062592, 43.0], [297.003998, 165.0], [298.012787, 72.0], [298.877502, 35.0], [299.0271, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-2-Hydroxyglutaric acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090012:yeast_RP_ACN_DDA_neg_1:scan:902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338575", "EXTRACTSCAN": "17036", "SCANS": "17036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-0900000000-60ce27ac001a10ff3565"}, "peaks": [[55.696301, 24.0], [62.589901, 23.0], [62.864101, 24.0], [85.029602, 50.0], [101.024399, 68.0], [103.0401, 36.0], [106.9431, 28.0], [116.928802, 63.0], [123.006699, 68.0], [129.019394, 588.0], [147.029907, 999.0], [158.466599, 28.0], [167.896698, 36.0], [169.011902, 367.0], [190.524506, 29.0], [197.8564, 29.0], [203.583405, 28.0], [214.858597, 43.0], [215.009796, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 326.2831 Da; putative annotation: N/A; putative formula: C21H34N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338576", "EXTRACTSCAN": "17037", "SCANS": "17037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7597000000-ca1883e8f7be8a04b4ac"}, "peaks": [[59.012798, 150.0], [71.012802, 120.0], [72.991898, 13.0], [73.028503, 53.0], [83.012802, 11.0], [85.028503, 33.0], [87.007698, 457.0], [88.011101, 17.0], [89.023399, 130.0], [97.028297, 11.0], [99.007797, 13.0], [101.023399, 396.0], [102.026604, 19.0], [113.023399, 82.0], [119.033997, 52.0], [125.023399, 34.0], [131.033798, 15.0], [143.034103, 105.0], [161.044601, 48.0], [179.055603, 24.0], [297.279785, 999.0], [298.283203, 241.0], [299.286011, 24.0], [311.296112, 35.0], [323.098297, 491.0], [324.101593, 81.0], [325.103088, 13.0], [333.207092, 200.0], [334.2099, 26.0], [335.222687, 128.0], [336.226105, 15.0], [341.108002, 30.0], [365.197906, 11.0], [625.330688, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Aminosalicylic acid (delta mass: 229.0538 Da; putative annotation: N/A; putative formula: C9H7N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:4465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338577", "EXTRACTSCAN": "17038", "SCANS": "17038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-3910000000-8b4b3b40bffc3b702303"}, "peaks": [[65.998199, 32.0], [66.0345, 65.0], [67.0186, 24.0], [68.013802, 12.0], [78.034599, 51.0], [81.021896, 30.0], [90.034897, 18.0], [91.018997, 11.0], [91.029999, 40.0], [92.014099, 33.0], [93.0345, 10.0], [94.029701, 999.0], [95.013901, 29.0], [106.029701, 87.0], [107.037598, 788.0], [108.021896, 13.0], [108.045403, 603.0], [109.016899, 22.0], [117.045799, 26.0], [118.0298, 965.0], [119.025002, 185.0], [122.024597, 14.0], [134.024704, 404.0], [135.0327, 37.0], [136.040298, 283.0], [146.024704, 22.0], [152.035507, 23.0], [155.061493, 12.0], [158.061295, 22.0], [162.019897, 10.0], [183.056107, 79.0], [184.064407, 29.0], [185.072006, 45.0], [208.331802, 22.0], [208.343399, 11.0], [211.051102, 286.0], [228.054199, 104.0], [229.061401, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 248.1424 Da; putative annotation: N/A; putative formula: C15H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338578", "EXTRACTSCAN": "17039", "SCANS": "17039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6140900000-ba3cd95a5fe2b2e3c541"}, "peaks": [[59.0158, 168.0], [71.014397, 132.0], [85.035004, 202.0], [89.022598, 413.0], [96.956596, 185.0], [101.024902, 47.0], [113.030098, 50.0], [134.038895, 109.0], [147.117798, 114.0], [203.140594, 67.0], [204.142593, 179.0], [247.133408, 368.0], [265.1427, 203.0], [427.198395, 999.0], [427.217407, 642.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:4698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338579", "EXTRACTSCAN": "17040", "SCANS": "17040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-8920000000-ff740538bab1733061a7"}, "peaks": [[54.8545, 29.0], [56.965698, 33.0], [59.0131, 90.0], [60.712898, 30.0], [64.380203, 33.0], [71.049599, 152.0], [74.726501, 40.0], [81.034103, 999.0], [82.037498, 70.0], [91.914497, 48.0], [92.282997, 37.0], [95.333603, 38.0], [97.029198, 67.0], [99.044899, 456.0], [99.468498, 36.0], [100.674896, 38.0], [101.649902, 37.0], [105.969498, 36.0], [108.711304, 35.0], [111.452003, 41.0], [115.040001, 969.0], [116.043404, 65.0], [125.0243, 88.0], [143.034897, 436.0], [143.152695, 36.0], [144.038101, 45.0], [144.100998, 37.0], [155.727707, 39.0], [159.029907, 51.0], [161.686493, 42.0], [169.014206, 65.0], [173.0457, 64.0], [187.024902, 176.0], [201.040497, 169.0], [214.339005, 42.0], [219.050797, 464.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 222.2002 Da; putative annotation: N/A; putative formula: C15H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:1801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338580", "EXTRACTSCAN": "17041", "SCANS": "17041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-9800100000-6815b443c46f65a48da8"}, "peaks": [[59.014099, 999.0], [71.014297, 943.0], [73.029999, 401.0], [85.030197, 210.0], [89.0252, 267.0], [101.025002, 944.0], [113.025101, 565.0], [161.0466, 727.0], [161.8013, 218.0], [195.104797, 273.0], [223.7659, 175.0], [317.103699, 203.0], [401.145508, 309.0], [401.256104, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 46.0113 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run294:scan:722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338581", "EXTRACTSCAN": "17042", "SCANS": "17042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-1490000000-9abdcbdab2b5e8da5b5a"}, "peaks": [[71.013802, 128.0], [73.029602, 30.0], [85.029404, 58.0], [89.024399, 151.0], [95.014099, 20.0], [97.966003, 13.0], [101.024399, 119.0], [103.889702, 12.0], [113.024498, 94.0], [119.035004, 62.0], [125.024597, 15.0], [128.506195, 14.0], [133.050903, 35.0], [133.087204, 21.0], [139.893906, 14.0], [143.0354, 29.0], [147.902405, 26.0], [147.910995, 36.0], [147.919693, 48.0], [147.928604, 39.0], [147.9375, 30.0], [161.024704, 23.0], [161.0457, 209.0], [173.502106, 23.0], [179.056198, 79.0], [198.747696, 16.0], [202.078796, 635.0], [202.095901, 150.0], [202.100494, 85.0], [235.082703, 19.0], [238.812805, 12.0], [265.900696, 14.0], [285.555389, 13.0], [295.139893, 999.0], [325.701385, 13.0], [330.160492, 14.0], [341.109802, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 581.5014 Da; putative annotation: N/A; putative formula: C35H67NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.557000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H4_neg1_BR1:scan:6996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338582", "EXTRACTSCAN": "17043", "SCANS": "17043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-9500010400-661ea6882fc990bcc412"}, "peaks": [[58.402, 50.0], [59.012299, 187.0], [69.4813, 788.0], [71.012299, 150.0], [72.921799, 58.0], [79.397003, 41.0], [89.022797, 507.0], [97.264702, 54.0], [101.022903, 186.0], [113.023003, 130.0], [119.033501, 286.0], [124.7743, 45.0], [134.593506, 45.0], [149.044601, 62.0], [161.044601, 82.0], [179.055298, 272.0], [185.894608, 48.0], [197.066498, 48.0], [310.274292, 160.0], [552.500793, 230.0], [714.552612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 138.0682 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338583", "EXTRACTSCAN": "17044", "SCANS": "17044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-8924000000-c0b013f7fddc22249953"}, "peaks": [[59.013, 555.0], [71.0131, 250.0], [72.992302, 515.0], [73.028503, 494.0], [85.028603, 263.0], [87.007896, 684.0], [91.511803, 191.0], [95.049301, 219.0], [99.0448, 307.0], [99.347198, 216.0], [101.023598, 490.0], [109.028801, 270.0], [113.023903, 307.0], [120.608902, 222.0], [121.064796, 295.0], [125.059799, 374.0], [129.375702, 227.0], [131.034393, 411.0], [135.081299, 334.0], [137.060806, 300.0], [160.841904, 282.0], [160.928299, 212.0], [199.229904, 230.0], [222.740494, 730.0], [287.114502, 323.0], [313.092285, 298.0], [331.104309, 999.0], [331.143311, 866.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 189.0436 Da; putative annotation: N/A; putative formula: C3H7N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_1_Col_Amb_0h_5ul_ddms2:scan:2214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338584", "EXTRACTSCAN": "17045", "SCANS": "17045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-3900000000-528374d58fc61cf0b0f3"}, "peaks": [[52.410198, 25.0], [52.840199, 31.0], [53.291199, 24.0], [53.779701, 29.0], [53.943699, 24.0], [54.5751, 25.0], [55.4879, 27.0], [58.9048, 26.0], [59.012901, 407.0], [63.9235, 29.0], [64.162201, 27.0], [66.297302, 29.0], [71.013, 144.0], [79.866402, 28.0], [85.028702, 45.0], [88.190903, 28.0], [89.023598, 159.0], [89.474701, 32.0], [90.092598, 28.0], [90.2743, 31.0], [92.103699, 29.0], [97.057999, 32.0], [101.023598, 85.0], [104.049797, 48.0], [109.104797, 30.0], [113.023399, 92.0], [119.034103, 79.0], [126.821098, 28.0], [131.037003, 578.0], [132.044693, 975.0], [148.039902, 107.0], [158.024002, 90.0], [165.974899, 38.0], [173.447205, 30.0], [175.0271, 261.0], [175.316498, 27.0], [176.034897, 999.0], [179.873398, 29.0], [218.046204, 105.0], [221.977203, 32.0], [222.451599, 29.0], [229.427994, 31.0], [254.164307, 27.0], [278.0672, 131.0], [338.088196, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 103.0267 Da; putative annotation: N/A; putative formula: C3H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338585", "EXTRACTSCAN": "17046", "SCANS": "17046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-7db17ee33e0a23f58c75"}, "peaks": [[51.325699, 17.0], [52.000801, 16.0], [53.6838, 18.0], [58.569698, 18.0], [60.3153, 15.0], [71.013702, 43.0], [73.028603, 25.0], [82.631897, 17.0], [89.0243, 111.0], [95.695503, 19.0], [101.0242, 79.0], [102.0196, 999.0], [113.024597, 39.0], [115.162498, 18.0], [119.034698, 61.0], [143.035004, 24.0], [161.045593, 69.0], [162.353104, 19.0], [179.056, 100.0], [221.066605, 86.0], [222.069504, 46.0], [276.125702, 22.0], [384.123413, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 668.4503 Da; putative annotation: N/A; putative formula: C42H62N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338586", "EXTRACTSCAN": "17047", "SCANS": "17047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2910000000-e0ec99ffb0dc25ba1317"}, "peaks": [[58.0047, 13.0], [59.0126, 113.0], [71.012497, 170.0], [72.991798, 15.0], [85.028198, 162.0], [89.023102, 221.0], [101.023201, 21.0], [101.059502, 999.0], [113.023201, 400.0], [113.059502, 17.0], [115.075302, 82.0], [125.059601, 45.0], [131.033905, 344.0], [143.070404, 157.0], [149.044693, 38.0], [155.070297, 22.0], [173.080902, 61.0], [233.102707, 49.0], [253.217194, 227.0], [347.171112, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 763.4143 Da; putative annotation: N/A; putative formula: C40H61NO13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "944.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338587", "EXTRACTSCAN": "17048", "SCANS": "17048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2930000040-2f7c628c983d76c2a906"}, "peaks": [[71.012497, 172.0], [75.992599, 41.0], [85.028198, 79.0], [89.023102, 262.0], [101.0233, 629.0], [103.038803, 149.0], [113.023399, 226.0], [119.0336, 151.0], [124.418198, 38.0], [131.0336, 48.0], [143.034302, 171.0], [161.044495, 112.0], [163.060501, 399.0], [205.071594, 282.0], [247.028595, 44.0], [247.083496, 294.0], [272.710205, 41.0], [307.104004, 53.0], [471.173187, 122.0], [736.430725, 98.0], [898.486511, 999.0], [944.482117, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 70.005 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:2046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338588", "EXTRACTSCAN": "17049", "SCANS": "17049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-4910000000-ea487d0abd703bf18a40"}, "peaks": [[52.425201, 30.0], [58.577599, 28.0], [65.012901, 36.0], [65.9972, 249.0], [68.996696, 39.0], [79.9561, 143.0], [80.963898, 84.0], [83.048599, 38.0], [87.007401, 531.0], [93.033501, 43.0], [94.028198, 39.0], [95.012604, 29.0], [108.020203, 232.0], [109.028503, 45.0], [111.056099, 29.0], [119.896202, 29.0], [121.027802, 122.0], [122.035797, 41.0], [123.006798, 43.0], [123.043602, 129.0], [124.014397, 37.0], [135.044296, 38.0], [146.177795, 32.0], [149.023102, 159.0], [149.058899, 42.0], [149.095596, 50.0], [152.010101, 385.0], [165.054001, 29.0], [167.033798, 999.0], [181.284805, 29.0], [183.028, 32.0], [193.012802, 83.0], [193.049301, 214.0], [193.085297, 44.0], [237.041901, 158.0], [237.0746, 197.0], [237.1129, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 208.8539 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.899000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338589", "EXTRACTSCAN": "17050", "SCANS": "17050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-8950000000-ce9b737fc7870b83f2ed"}, "peaks": [[52.3451, 92.0], [57.033401, 96.0], [59.012699, 481.0], [60.796101, 94.0], [61.9874, 383.0], [67.335197, 95.0], [68.931297, 108.0], [71.012901, 497.0], [75.007797, 100.0], [78.958, 941.0], [79.960297, 101.0], [81.263397, 90.0], [89.023399, 845.0], [101.023399, 384.0], [101.722298, 98.0], [104.742798, 102.0], [104.916603, 89.0], [113.023499, 765.0], [128.034302, 347.0], [131.034103, 198.0], [133.049606, 605.0], [136.488205, 84.0], [142.050201, 135.0], [149.044601, 497.0], [149.984406, 104.0], [160.059799, 110.0], [161.044495, 204.0], [188.561798, 94.0], [190.870895, 103.0], [191.055603, 110.0], [196.009796, 300.0], [200.055405, 486.0], [206.868195, 114.0], [222.3974, 135.0], [223.363602, 112.0], [228.977005, 205.0], [232.084305, 129.0], [262.893311, 999.0], [263.391296, 135.0], [268.031586, 239.0], [278.888397, 168.0], [311.098114, 228.0], [328.216187, 92.0], [357.102692, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(.beta.-D-Glucopyranosyloxy)-15-hydroxy-2,15-dimethylhexadecanoic acid (delta mass: 90.0312 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:11133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338590", "EXTRACTSCAN": "17051", "SCANS": "17051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9500000000-76094c2a51295a1380ab"}, "peaks": [[51.192699, 80.0], [53.715099, 78.0], [54.8353, 70.0], [56.9039, 70.0], [56.996101, 78.0], [59.013199, 750.0], [66.286903, 78.0], [69.455597, 84.0], [71.013397, 706.0], [71.342003, 87.0], [71.863701, 85.0], [72.004799, 84.0], [73.029099, 197.0], [73.461304, 87.0], [76.355598, 82.0], [76.587303, 79.0], [76.728401, 76.0], [81.846703, 79.0], [83.013496, 186.0], [85.029297, 335.0], [88.8853, 81.0], [89.0242, 556.0], [92.280701, 90.0], [95.013901, 131.0], [99.008797, 182.0], [101.0243, 999.0], [104.551201, 74.0], [104.704498, 81.0], [112.986099, 98.0], [113.024498, 564.0], [119.035004, 135.0], [124.215103, 78.0], [125.024498, 112.0], [126.252701, 95.0], [128.181503, 107.0], [139.903702, 89.0], [150.998703, 79.0], [157.2957, 93.0], [169.014404, 139.0], [171.022797, 88.0], [199.097397, 90.0], [215.572098, 92.0], [232.989304, 91.0], [257.226013, 84.0], [272.840088, 86.0], [339.747101, 92.0], [359.280487, 192.0], [493.981415, 92.0], [522.336304, 176.0], [531.553406, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PI 38:6 (delta mass: 67.9913 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "949.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_58.156:scan:1296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338591", "EXTRACTSCAN": "17052", "SCANS": "17052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0000000090-2440c8f137e2e3b175e9"}, "peaks": [[241.012802, 22.0], [255.232605, 33.0], [391.2258, 18.0], [553.277405, 33.0], [571.285889, 12.0], [731.505615, 24.0], [745.495483, 22.0], [813.481995, 13.0], [867.504883, 25.0], [881.512817, 999.0], [949.51123, 45.0], [949.589905, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 264.1588 Da; putative annotation: N/A; putative formula: C13H20N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338592", "EXTRACTSCAN": "17053", "SCANS": "17053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-5940100000-bfd605b71e132a49b6a6"}, "peaks": [[59.012901, 544.0], [71.012802, 460.0], [74.023697, 632.0], [85.028603, 133.0], [88.039597, 95.0], [89.023399, 629.0], [96.701797, 74.0], [101.023499, 307.0], [113.023499, 239.0], [114.055099, 176.0], [119.033798, 162.0], [126.0187, 180.0], [127.050301, 193.0], [127.0868, 77.0], [128.0345, 999.0], [130.086594, 154.0], [131.034103, 205.0], [145.061096, 182.0], [149.044907, 130.0], [155.045197, 97.0], [163.060699, 174.0], [171.076996, 685.0], [185.056107, 156.0], [185.090698, 91.0], [189.066605, 213.0], [200.057098, 215.0], [205.4953, 99.0], [220.404297, 174.0], [220.428604, 170.0], [223.108597, 235.0], [230.066406, 185.0], [242.113297, 95.0], [251.105392, 376.0], [266.365814, 90.0], [267.1362, 131.0], [298.1409, 254.0], [323.125305, 196.0], [395.189087, 132.0], [413.211609, 508.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 282.2556 Da; putative annotation: N/A; putative formula: C18H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:6563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338593", "EXTRACTSCAN": "17054", "SCANS": "17054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8390100000-aba286780a13c876b80f"}, "peaks": [[55.017502, 11.0], [57.033298, 47.0], [59.012501, 97.0], [69.4263, 43.0], [71.012604, 107.0], [72.991699, 27.0], [75.007401, 148.0], [78.957703, 14.0], [83.012299, 15.0], [84.020203, 12.0], [85.028099, 274.0], [87.007401, 38.0], [89.023102, 17.0], [96.780197, 18.0], [97.028198, 42.0], [99.007401, 47.0], [111.007202, 24.0], [129.017899, 145.0], [141.018204, 12.0], [159.028702, 73.0], [177.039398, 159.0], [195.049805, 60.0], [249.075607, 16.0], [279.233093, 49.0], [281.248413, 999.0], [282.251587, 12.0], [459.248688, 14.0], [459.297394, 147.0], [459.353485, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 165.0796 Da; putative annotation: N/A; putative formula: C9H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:3846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338594", "EXTRACTSCAN": "17055", "SCANS": "17055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4900000000-ebfc944e1760607145c5"}, "peaks": [[59.013199, 103.0], [59.013401, 148.0], [59.013599, 133.0], [71.013199, 134.0], [71.013496, 204.0], [71.013802, 201.0], [71.014099, 127.0], [72.007896, 95.0], [72.008202, 291.0], [72.008499, 554.0], [72.008797, 813.0], [72.009102, 748.0], [72.009399, 462.0], [72.009697, 198.0], [72.992302, 89.0], [72.992599, 155.0], [72.992897, 206.0], [72.993202, 165.0], [72.9935, 97.0], [89.0243, 114.0], [89.024696, 111.0], [100.039299, 147.0], [100.039803, 280.0], [100.040298, 412.0], [100.040703, 379.0], [100.041199, 235.0], [100.041702, 102.0], [101.0233, 167.0], [101.023804, 299.0], [101.0243, 411.0], [101.024803, 343.0], [101.025299, 205.0], [119.033699, 124.0], [119.034302, 214.0], [119.034897, 279.0], [119.0355, 219.0], [119.036201, 128.0], [147.043198, 148.0], [147.044006, 297.0], [147.0448, 451.0], [147.0457, 438.0], [147.046494, 279.0], [147.047394, 130.0], [164.068405, 96.0], [164.069397, 331.0], [164.070404, 660.0], [164.071396, 999.0], [164.072403, 959.0], [164.073395, 608.0], [164.074402, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 159.0456 Da; putative annotation: N/A; putative formula: C6H10NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338595", "EXTRACTSCAN": "17056", "SCANS": "17056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-81fd4c094c9767f9dcef"}, "peaks": [[55.018902, 11.0], [57.034801, 12.0], [59.006699, 13.0], [59.013901, 999.0], [59.0168, 11.0], [59.022598, 11.0], [66.241997, 12.0], [71.013901, 173.0], [73.029503, 42.0], [83.014, 20.0], [84.442398, 10.0], [85.029602, 59.0], [87.008904, 15.0], [89.025002, 10.0], [95.013702, 16.0], [97.029198, 10.0], [99.008698, 14.0], [101.0243, 84.0], [113.024498, 65.0], [143.035004, 13.0], [159.029694, 27.0], [161.045593, 479.0], [161.061295, 15.0], [188.047897, 33.0], [205.019501, 23.0], [233.866394, 11.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 666.1171 Da; putative annotation: N/A; putative formula: C32H22N6O9S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338596", "EXTRACTSCAN": "17057", "SCANS": "17057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl0-9724000000-5d9df2e7a7a78f2394ad"}, "peaks": [[58.0061, 39.0], [59.013901, 526.0], [60.857899, 20.0], [69.034698, 83.0], [71.014, 800.0], [72.993103, 101.0], [73.029602, 206.0], [81.034798, 23.0], [81.8078, 19.0], [83.014099, 105.0], [85.029701, 184.0], [87.008904, 77.0], [89.024597, 237.0], [95.014198, 76.0], [97.0298, 196.0], [99.009102, 30.0], [101.024597, 972.0], [113.024597, 157.0], [115.040604, 25.0], [119.035202, 103.0], [125.0242, 85.0], [131.0354, 18.0], [143.035095, 90.0], [161.0457, 494.0], [179.050598, 344.0], [199.731598, 19.0], [221.046097, 586.0], [263.039886, 40.0], [281.048309, 34.0], [302.30191, 18.0], [304.8255, 32.0], [323.053406, 252.0], [341.061798, 178.0], [383.066589, 999.0], [422.718689, 18.0], [425.068298, 35.0], [485.080994, 79.0], [522.116028, 20.0], [527.081421, 20.0], [545.093689, 244.0], [707.134277, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 278.1523 Da; putative annotation: N/A; putative formula: C11H19N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S6p:scan:3445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338597", "EXTRACTSCAN": "17058", "SCANS": "17058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300200000-6f51946e4626a44f6f51"}, "peaks": [[58.580002, 47.0], [59.012402, 999.0], [61.729, 51.0], [61.9869, 217.0], [68.961403, 250.0], [71.012398, 129.0], [73.027901, 90.0], [89.023003, 94.0], [89.694603, 48.0], [96.480797, 53.0], [96.486, 68.0], [101.023201, 229.0], [113.023201, 197.0], [123.802399, 48.0], [149.044296, 66.0], [161.044601, 214.0], [216.642395, 53.0], [221.065796, 75.0], [261.657593, 53.0], [411.203094, 94.0], [422.082092, 67.0], [457.149414, 60.0], [457.2034, 423.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PS 38:6 (delta mass: 779.5471 Da; putative annotation: N/A; putative formula: C48H65N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1586.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-02:scan:3323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338598", "EXTRACTSCAN": "17059", "SCANS": "17059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0281000090-ed421cb00273bac91e26"}, "peaks": [[152.996201, 370.0], [215.7155, 11.0], [255.233307, 917.0], [256.236298, 34.0], [281.249786, 12.0], [283.239685, 26.0], [327.233704, 68.0], [391.226501, 163.0], [409.237213, 93.0], [463.227112, 18.0], [719.468384, 110.0], [782.53717, 11.0], [806.49939, 999.0], [807.501892, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 193.076 Da; putative annotation: N/A; putative formula: C10H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338599", "EXTRACTSCAN": "17060", "SCANS": "17060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-4900000000-0ef88efac78318240cb3"}, "peaks": [[51.350201, 22.0], [57.4981, 26.0], [59.012402, 82.0], [62.391499, 30.0], [64.358597, 27.0], [64.650597, 25.0], [67.017403, 69.0], [69.032997, 26.0], [71.012299, 86.0], [72.991699, 41.0], [85.028, 97.0], [86.982597, 25.0], [87.007202, 75.0], [87.1614, 32.0], [91.800797, 139.0], [93.033203, 480.0], [97.028198, 33.0], [101.022697, 30.0], [111.043503, 121.0], [113.022797, 34.0], [117.033302, 43.0], [121.752899, 30.0], [134.036102, 304.0], [135.043594, 69.0], [137.023407, 72.0], [142.021393, 30.0], [147.062897, 30.0], [147.281494, 31.0], [149.059799, 65.0], [155.033997, 68.0], [173.044495, 999.0], [179.035202, 27.0], [179.910294, 26.0], [181.561905, 30.0], [191.054993, 467.0], [193.049805, 177.0], [366.185089, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 90.0251 Da; putative annotation: N/A; putative formula: C2H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338600", "EXTRACTSCAN": "17061", "SCANS": "17061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0970-5910000000-6617f6f42bce8aa70074"}, "peaks": [[58.004601, 26.0], [59.012501, 686.0], [71.012497, 459.0], [72.9916, 107.0], [73.027802, 28.0], [78.957603, 27.0], [83.012199, 47.0], [85.028, 113.0], [87.007301, 49.0], [89.023003, 950.0], [95.012604, 30.0], [96.958603, 48.0], [96.9683, 122.0], [99.9244, 123.0], [101.016296, 25.0], [101.023003, 572.0], [113.023102, 313.0], [115.919502, 33.0], [116.049202, 741.0], [116.927299, 27.0], [119.033699, 350.0], [131.0336, 42.0], [133.028503, 154.0], [134.036194, 174.0], [135.044098, 252.0], [136.046997, 33.0], [143.033997, 24.0], [149.059692, 212.0], [149.095901, 64.0], [152.046707, 32.0], [156.922302, 27.0], [160.018402, 27.0], [160.039307, 999.0], [161.023697, 109.0], [161.043701, 50.0], [167.070602, 51.0], [175.039093, 73.0], [177.018295, 25.0], [179.033707, 127.0], [179.055206, 30.0], [197.044601, 31.0], [202.050293, 177.0], [215.949799, 36.0], [233.961594, 45.0], [262.071594, 158.0], [277.952209, 37.0], [284.03299, 166.0], [285.04071, 54.0], [329.123108, 98.0], [472.161194, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 312.2308 Da; putative annotation: N/A; putative formula: C19H36O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_10_T10_NEG:scan:1381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338601", "EXTRACTSCAN": "17062", "SCANS": "17062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9302400000-e487296477b9a981874d"}, "peaks": [[58.004902, 200.0], [58.005299, 235.0], [58.005798, 184.0], [59.012501, 192.0], [59.012901, 272.0], [59.013401, 273.0], [59.013802, 193.0], [71.012398, 474.0], [71.012901, 822.0], [71.013496, 999.0], [71.014099, 725.0], [71.014603, 397.0], [85.028503, 183.0], [85.029198, 215.0], [85.029999, 177.0], [89.024002, 190.0], [89.024803, 209.0], [89.025597, 157.0], [90.876602, 157.0], [101.022797, 164.0], [101.023804, 264.0], [101.024696, 292.0], [101.025703, 230.0], [111.871696, 154.0], [119.034599, 173.0], [119.035797, 198.0], [119.037102, 160.0], [135.598404, 152.0], [154.734894, 167.0], [171.101395, 234.0], [171.1035, 251.0], [171.105698, 178.0], [185.861404, 154.0], [200.678207, 162.0], [200.680893, 152.0], [225.0224, 155.0], [329.224792, 216.0], [329.230408, 319.0], [329.236115, 330.0], [329.241791, 236.0], [357.046295, 170.0], [357.052704, 189.0], [434.292786, 157.0], [434.301392, 182.0], [491.260193, 260.0], [491.270508, 523.0], [491.280914, 777.0], [491.291199, 739.0], [491.301514, 479.0], [491.311798, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 128.0525 Da; putative annotation: N/A; putative formula: C4H8N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_M_Neg_MS2_rep1_5uL:scan:529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338602", "EXTRACTSCAN": "17063", "SCANS": "17063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9672000000-eee7d47d93639b1452a0"}, "peaks": [[57.033901, 134.0], [59.013302, 676.0], [71.013496, 583.0], [72.992699, 263.0], [73.028999, 435.0], [75.0084, 217.0], [80.964897, 266.0], [83.013496, 90.0], [85.029404, 731.0], [87.008598, 999.0], [89.024101, 411.0], [96.959999, 124.0], [97.029503, 153.0], [99.008698, 103.0], [99.045502, 97.0], [101.024399, 342.0], [103.0401, 107.0], [103.920502, 160.0], [109.0298, 124.0], [111.0093, 119.0], [111.045403, 126.0], [113.024597, 332.0], [127.040604, 153.0], [129.020004, 246.0], [129.056503, 251.0], [131.035797, 170.0], [143.036102, 106.0], [145.051697, 110.0], [160.077301, 102.0], [163.0625, 441.0], [177.079102, 523.0], [178.089401, 159.0], [215.889603, 170.0], [216.890305, 108.0], [217.886597, 898.0], [218.876694, 361.0], [219.877594, 156.0], [220.873901, 888.0], [221.095993, 99.0], [247.1129, 112.0], [253.977493, 121.0], [256.920013, 371.0], [258.916809, 339.0], [265.085205, 99.0], [265.123596, 107.0], [271.943909, 249.0], [273.941315, 238.0], [309.0336, 147.0], [309.079712, 380.0], [309.121002, 979.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 631.5838 Da; putative annotation: N/A; putative formula: C43H73N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "988.791000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC12:scan:26065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338603", "EXTRACTSCAN": "17064", "SCANS": "17064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0002000009-5e17d4ccea57a578e758"}, "peaks": [[339.19989, 999.0], [942.77887, 314.0], [942.783813, 228.0], [942.783813, 375.0], [942.783813, 547.0], [942.788696, 282.0], [942.788696, 303.0], [942.788696, 343.0], [942.793579, 271.0], [942.808228, 35.0], [943.793884, 215.0], [943.793884, 266.0], [944.750793, 80.0], [944.789917, 242.0], [944.7948, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP015513 2-Hydroxyphenylacetic acid|2-(2-hydroxyphenyl)acetic acid (delta mass: 36.0203 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:1789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338604", "EXTRACTSCAN": "17065", "SCANS": "17065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-a8e829b12e94d7ed3cdb"}, "peaks": [[71.011803, 50.0], [72.991302, 61.0], [83.048599, 152.0], [88.039001, 48.0], [89.012901, 58.0], [90.008003, 48.0], [91.028801, 157.0], [92.023804, 114.0], [98.023399, 130.0], [102.5392, 40.0], [106.039597, 193.0], [107.023598, 99.0], [115.086098, 131.0], [116.023804, 111.0], [116.033401, 54.0], [117.019096, 77.0], [117.044403, 57.0], [118.039597, 165.0], [119.023598, 135.0], [121.0504, 200.0], [127.038399, 74.0], [130.039505, 78.0], [131.034302, 60.0], [132.055496, 126.0], [133.039307, 253.0], [133.0504, 141.0], [142.039703, 55.0], [143.034698, 109.0], [143.070007, 999.0], [144.029297, 45.0], [144.042801, 86.0], [145.026993, 62.0], [145.038605, 140.0], [145.050598, 305.0], [147.030106, 95.0], [147.041901, 98.0], [157.049393, 103.0], [158.046204, 98.0], [159.030106, 63.0], [160.025299, 82.0], [160.037399, 53.0], [160.050201, 529.0], [160.061798, 176.0], [169.097504, 65.0], [187.060699, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 162.048 Da; putative annotation: N/A; putative formula: C5H12N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:2417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338605", "EXTRACTSCAN": "17066", "SCANS": "17066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r7-4095000000-8ba46a13e649e009efd2"}, "peaks": [[78.958199, 153.0], [96.969803, 625.0], [211.0009, 645.0], [229.0121, 706.0], [241.017197, 95.0], [259.007202, 180.0], [259.029907, 33.0], [391.065887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 846.2458 Da; putative annotation: N/A; putative formula: C46H42N2O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B5:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338606", "EXTRACTSCAN": "17067", "SCANS": "17067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4901000000-fee59fb7a80541d3179e"}, "peaks": [[59.014099, 185.0], [60.221901, 19.0], [71.014099, 280.0], [79.566299, 19.0], [85.0299, 119.0], [87.009201, 36.0], [89.024803, 457.0], [95.014503, 84.0], [96.960602, 256.0], [101.024803, 156.0], [113.016998, 14.0], [113.024902, 999.0], [119.035599, 204.0], [125.0252, 162.0], [131.035904, 40.0], [143.035706, 103.0], [161.046204, 514.0], [179.056793, 549.0], [280.667114, 17.0], [305.089111, 82.0], [323.097992, 91.0], [341.109314, 135.0], [350.714203, 20.0], [404.710907, 17.0], [503.164703, 39.0], [590.218689, 22.0], [623.307678, 19.0], [665.216125, 49.0], [677.257324, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304734 Aristolochic acid C (delta mass: 106.0774 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_06:scan:43904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338607", "EXTRACTSCAN": "17068", "SCANS": "17068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0019000000-07e272ebe192a1b5f728"}, "peaks": [[235.036896, 532.0], [326.036591, 321.0], [341.14859, 653.0], [342.108887, 271.0], [342.114807, 356.0], [342.114807, 572.0], [343.164703, 110.0], [386.102905, 688.0], [386.102905, 773.0], [387.105713, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 400.1448 Da; putative annotation: N/A; putative formula: C16H38O-1P6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_BG11_01_3289:scan:429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338608", "EXTRACTSCAN": "17069", "SCANS": "17069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0337900100-9145b92271dae43c7a79"}, "peaks": [[135.043198, 180.0], [137.019104, 76.0], [175.047806, 127.0], [177.054596, 45.0], [201.054199, 79.0], [205.087799, 53.0], [217.081802, 80.0], [218.942398, 53.0], [253.0513, 59.0], [256.034485, 77.0], [306.991486, 39.0], [311.1315, 102.0], [324.104706, 40.0], [328.126495, 41.0], [338.111786, 55.0], [339.122894, 278.0], [341.155487, 64.0], [343.156006, 250.0], [362.21109, 83.0], [371.167297, 71.0], [403.175201, 999.0], [404.178986, 63.0], [404.212494, 52.0], [406.682098, 37.0], [546.996094, 47.0], [683.27948, 50.0], [743.314392, 66.0], [744.312195, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_18:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]octadecanamide (delta mass: 46.005 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "610.541000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_16.12:scan:2730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338609", "EXTRACTSCAN": "17070", "SCANS": "17070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0034090000-0cd29e1a1e1716b26f66"}, "peaks": [[237.222595, 101.0], [263.240295, 77.0], [265.254303, 137.0], [266.251007, 16.0], [268.267212, 16.0], [281.289795, 24.0], [282.280212, 104.0], [283.266815, 68.0], [308.296112, 523.0], [324.29071, 71.0], [336.329102, 37.0], [516.516724, 93.0], [532.510315, 106.0], [534.524719, 156.0], [564.536011, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_18:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]octadecanamide (delta mass: 60.0486 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.585000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_77.82:scan:2817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338610", "EXTRACTSCAN": "17071", "SCANS": "17071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0034090000-41f4aa7a9605e4db6b4f"}, "peaks": [[59.014301, 49.0], [237.221405, 102.0], [263.237305, 79.0], [265.251892, 142.0], [266.247711, 19.0], [268.263702, 20.0], [281.284088, 21.0], [282.280304, 95.0], [283.263, 65.0], [308.29541, 539.0], [324.291901, 68.0], [336.325012, 27.0], [516.511902, 104.0], [532.508728, 104.0], [534.522888, 177.0], [564.532288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 264.1723 Da; putative annotation: N/A; putative formula: C16H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:6459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338611", "EXTRACTSCAN": "17072", "SCANS": "17072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m53-9840200000-4499a078cd2f69e32677"}, "peaks": [[56.773602, 296.0], [59.012901, 999.0], [71.012802, 628.0], [78.612396, 304.0], [89.023399, 600.0], [101.0233, 771.0], [116.927399, 422.0], [118.461502, 311.0], [119.034103, 326.0], [161.044693, 551.0], [180.003098, 331.0], [210.482193, 361.0], [236.934296, 457.0], [289.286987, 311.0], [294.110596, 320.0], [443.227905, 657.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 198.0312 Da; putative annotation: N/A; putative formula: C4H10N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:14_Lab_33_A15M_Neg_MS2_2_28_07_2021:scan:53", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338612", "EXTRACTSCAN": "17073", "SCANS": "17073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0914030000-3f496cf73cb1dcde0d02"}, "peaks": [[89.023903, 416.0], [94.9272, 166.0], [101.026001, 166.0], [113.024002, 500.0], [113.027298, 166.0], [113.029503, 250.0], [119.034798, 166.0], [119.035896, 166.0], [130.888901, 166.0], [154.917603, 166.0], [154.920197, 250.0], [161.040298, 250.0], [161.045502, 999.0], [161.048004, 500.0], [161.053207, 166.0], [161.055801, 166.0], [179.053497, 333.0], [179.057602, 583.0], [179.060303, 250.0], [179.061707, 250.0], [198.871002, 166.0], [221.064499, 250.0], [221.067505, 166.0], [221.069, 166.0], [221.075104, 166.0], [234.8564, 166.0], [236.856094, 166.0], [281.086914, 166.0], [317.055786, 166.0], [318.837097, 250.0], [323.100311, 166.0], [325.067688, 166.0], [341.106689, 250.0], [341.110504, 166.0], [341.112305, 166.0], [380.829193, 166.0], [383.108704, 166.0], [383.110687, 166.0], [383.114685, 166.0], [383.120605, 583.0], [383.126587, 166.0], [383.132599, 166.0], [479.107788, 166.0], [503.151306, 166.0], [539.131287, 583.0], [539.136108, 250.0], [539.140808, 416.0], [539.147888, 333.0], [539.15033, 333.0], [539.155029, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 297.1443 Da; putative annotation: N/A; putative formula: C13H23N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338613", "EXTRACTSCAN": "17074", "SCANS": "17074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9762000000-6a0daeef8c42b30d6414"}, "peaks": [[52.921799, 36.0], [55.3923, 38.0], [59.012402, 503.0], [67.512703, 38.0], [71.012497, 349.0], [72.015701, 62.0], [83.048798, 557.0], [84.0522, 100.0], [85.028099, 357.0], [86.031502, 80.0], [89.023003, 554.0], [90.026299, 69.0], [91.8647, 79.0], [95.012604, 105.0], [99.007401, 99.0], [101.023102, 156.0], [103.002197, 61.0], [113.023102, 588.0], [114.026497, 140.0], [114.865501, 40.0], [117.018097, 43.0], [119.033699, 160.0], [130.900803, 37.0], [134.351303, 38.0], [137.200394, 35.0], [143.034302, 38.0], [179.055298, 47.0], [189.091202, 704.0], [190.095001, 545.0], [218.149796, 41.0], [265.430511, 45.0], [284.032715, 319.0], [285.036102, 871.0], [295.132904, 164.0], [295.164612, 49.0], [296.137695, 368.0], [299.056488, 420.0], [300.059387, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 324.1062 Da; putative annotation: N/A; putative formula: C15H21N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338614", "EXTRACTSCAN": "17075", "SCANS": "17075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9120010000-ea804677db79a1902804"}, "peaks": [[56.478401, 31.0], [75.442299, 34.0], [78.9533, 75.0], [78.957603, 999.0], [96.958702, 309.0], [96.968102, 686.0], [97.091003, 40.0], [97.587997, 34.0], [98.517998, 42.0], [102.854301, 40.0], [103.038498, 69.0], [115.341797, 34.0], [126.903999, 65.0], [128.364197, 35.0], [138.978699, 39.0], [180.826508, 41.0], [238.901001, 52.0], [239.917999, 42.0], [240.896805, 60.0], [241.012207, 245.0], [241.033707, 44.0], [259.022614, 105.0], [415.246613, 42.0], [421.075195, 105.0], [523.106812, 52.0], [583.127991, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 352.0798 Da; putative annotation: N/A; putative formula: C16H16O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:5206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338615", "EXTRACTSCAN": "17076", "SCANS": "17076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-4900010000-fcee012fdb16151a6587"}, "peaks": [[51.064602, 102.0], [59.012501, 240.0], [67.622299, 108.0], [71.012398, 128.0], [71.810402, 91.0], [85.027901, 270.0], [86.0299, 109.0], [87.798203, 102.0], [93.033203, 394.0], [99.0075, 158.0], [111.043701, 108.0], [113.0233, 317.0], [134.035995, 222.0], [137.023407, 168.0], [138.167496, 100.0], [139.041901, 103.0], [139.262604, 114.0], [173.044495, 999.0], [178.026398, 211.0], [191.055496, 747.0], [193.049698, 278.0], [242.388504, 126.0], [543.137085, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 768.4313 Da; putative annotation: N/A; putative formula: C42H72O4S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_17-03:scan:1772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338616", "EXTRACTSCAN": "17077", "SCANS": "17077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-8910000000-2bc7a65837f38993450a"}, "peaks": [[50.6129, 163.0], [51.716702, 172.0], [55.376999, 216.0], [59.013199, 456.0], [63.309399, 159.0], [68.463997, 179.0], [71.013496, 999.0], [72.3955, 205.0], [73.028999, 255.0], [77.218597, 187.0], [87.569199, 199.0], [89.0242, 348.0], [91.9133, 221.0], [101.0243, 858.0], [108.781898, 229.0], [112.985802, 488.0], [113.024597, 517.0], [119.035202, 326.0], [145.014404, 192.0], [161.045898, 319.0], [166.193405, 207.0], [175.003799, 234.0], [178.860199, 230.0], [185.326508, 212.0], [199.6875, 188.0], [223.802307, 183.0], [238.286102, 187.0], [240.072098, 203.0], [417.05069, 238.0], [829.923218, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 130.0267 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_30a_NEG:scan:270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338617", "EXTRACTSCAN": "17078", "SCANS": "17078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05p9-9231000000-c10f46f5e54f7dd39c13"}, "peaks": [[55.399799, 85.0], [57.033798, 117.0], [57.8214, 84.0], [59.012798, 155.0], [59.979099, 83.0], [63.819302, 79.0], [72.992302, 126.0], [73.028702, 134.0], [78.917999, 244.0], [80.915802, 199.0], [80.964401, 265.0], [85.0289, 155.0], [87.007698, 999.0], [96.572998, 91.0], [96.959503, 250.0], [99.044197, 106.0], [101.023697, 100.0], [109.028603, 97.0], [111.044197, 149.0], [129.018799, 282.0], [138.055206, 108.0], [159.028198, 115.0], [160.840897, 88.0], [219.1138, 105.0], [219.885498, 505.0], [230.901993, 103.0], [245.094193, 91.0], [263.105103, 306.0], [274.22641, 92.0], [286.129608, 101.0], [307.092102, 645.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 695.5299 Da; putative annotation: N/A; putative formula: C48H65N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "874.586000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:13394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338618", "EXTRACTSCAN": "17079", "SCANS": "17079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g29-7930000020-56791a6fbcf1cc0bcb88"}, "peaks": [[71.012299, 277.0], [72.9916, 12.0], [73.027901, 145.0], [78.957497, 999.0], [78.971199, 19.0], [81.033096, 11.0], [83.012299, 31.0], [85.027802, 48.0], [87.007103, 67.0], [89.022797, 358.0], [95.012299, 20.0], [96.968002, 16.0], [97.027901, 53.0], [99.007004, 15.0], [101.022697, 429.0], [110.973999, 17.0], [113.022697, 165.0], [115.0383, 14.0], [119.033203, 89.0], [122.983803, 43.0], [125.022598, 34.0], [131.033096, 39.0], [141.015396, 17.0], [143.033203, 107.0], [149.043198, 16.0], [161.043701, 304.0], [168.041199, 772.0], [169.044998, 49.0], [179.054306, 250.0], [203.054001, 12.0], [221.064896, 729.0], [225.220398, 37.0], [237.221603, 15.0], [253.216797, 13.0], [255.231903, 16.0], [263.075195, 61.0], [271.226105, 47.0], [278.246613, 26.0], [281.08609, 16.0], [281.245605, 39.0], [296.256287, 20.0], [532.469971, 48.0], [550.483826, 32.0], [712.538696, 23.0], [799.666687, 123.0], [800.668823, 397.0], [801.670227, 11.0], [874.586609, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 118.0412 Da; putative annotation: N/A; putative formula: C2H7N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:10404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338619", "EXTRACTSCAN": "17080", "SCANS": "17080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06yd-4970100000-083c3fb8de81c151699c"}, "peaks": [[53.928699, 66.0], [58.621601, 63.0], [59.012901, 282.0], [61.1189, 64.0], [67.002197, 85.0], [71.0131, 169.0], [83.049698, 410.0], [84.185699, 76.0], [85.028999, 255.0], [89.024002, 271.0], [90.762604, 75.0], [92.562401, 76.0], [109.029297, 266.0], [121.029297, 741.0], [135.044998, 766.0], [149.643997, 77.0], [159.044998, 142.0], [161.024094, 999.0], [162.027802, 111.0], [177.055405, 135.0], [179.071304, 195.0], [181.366898, 86.0], [197.118195, 548.0], [205.0867, 655.0], [211.075607, 99.0], [222.264801, 88.0], [235.076401, 189.0], [237.092407, 322.0], [241.107895, 728.0], [242.111298, 97.0], [249.091797, 83.0], [251.107697, 491.0], [252.111099, 97.0], [276.623901, 82.0], [277.0867, 233.0], [289.083313, 85.0], [295.134094, 140.0], [327.610687, 79.0], [413.139587, 225.0], [415.155212, 238.0], [417.170807, 148.0], [445.164886, 227.0], [534.745178, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolone (delta mass: 5.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "149.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S001:scan:10050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338620", "EXTRACTSCAN": "17081", "SCANS": "17081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0900000000-da0446b94989046157fa"}, "peaks": [[102.033401, 140.0], [116.0504, 448.0], [144.046997, 999.0], [145.048203, 668.0], [148.041107, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 144.0575 Da; putative annotation: N/A; putative formula: C10H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:4606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338621", "EXTRACTSCAN": "17082", "SCANS": "17082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3936000000-ce984404e579d95689dd"}, "peaks": [[42.999599, 43.0], [55.119598, 12.0], [57.029701, 14.0], [59.011101, 58.0], [60.012901, 14.0], [61.009998, 29.0], [69.027199, 14.0], [71.011002, 43.0], [73.030197, 14.0], [82.9916, 14.0], [85.003502, 141.0], [87.042099, 14.0], [89.021301, 72.0], [95.0103, 14.0], [97.019501, 14.0], [101.020401, 72.0], [103.024803, 14.0], [111.008003, 14.0], [112.012703, 14.0], [113.022003, 160.0], [115.020897, 58.0], [119.0299, 14.0], [121.019203, 12.0], [125.018898, 29.0], [127.021004, 14.0], [131.031006, 29.0], [133.026901, 29.0], [133.547806, 12.0], [134.136398, 12.0], [141.036407, 14.0], [143.034607, 14.0], [145.028305, 108.0], [149.041504, 142.0], [155.049301, 14.0], [157.034897, 219.0], [169.021606, 29.0], [175.034302, 318.0], [181.076401, 29.0], [187.040298, 29.0], [205.050705, 14.0], [217.050705, 198.0], [229.053497, 14.0], [247.061096, 148.0], [258.91449, 14.0], [259.070587, 14.0], [276.213593, 14.0], [277.076111, 190.0], [307.089905, 29.0], [319.072998, 14.0], [337.099396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 29.9527 Da; putative annotation: N/A; putative formula: C15H24N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-NEB24b:scan:6480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338622", "EXTRACTSCAN": "17083", "SCANS": "17083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g3-7791000000-6640ecc55f357f11199c"}, "peaks": [[57.032799, 52.0], [59.012299, 232.0], [71.012199, 167.0], [72.991501, 32.0], [84.019798, 42.0], [85.027901, 915.0], [86.031197, 172.0], [87.007103, 58.0], [87.0317, 122.0], [89.022903, 151.0], [92.191902, 36.0], [96.958504, 194.0], [98.954399, 23.0], [101.022903, 125.0], [108.043701, 28.0], [111.006897, 34.0], [113.022598, 51.0], [119.032997, 66.0], [122.0597, 41.0], [129.017899, 96.0], [131.022293, 30.0], [132.044006, 221.0], [133.012604, 58.0], [135.016998, 28.0], [135.043396, 27.0], [147.028198, 46.0], [149.032806, 28.0], [152.070297, 349.0], [156.964294, 21.0], [169.050201, 22.0], [173.008301, 38.0], [176.033798, 68.0], [188.034302, 20.0], [191.018799, 330.0], [192.022202, 154.0], [193.0233, 352.0], [208.060898, 35.0], [209.029495, 577.0], [210.033005, 436.0], [211.034103, 999.0], [241.001205, 24.0], [259.012207, 64.0], [269.129486, 34.0], [273.122406, 40.0], [291.126709, 150.0], [293.124512, 166.0], [297.12439, 197.0], [313.118286, 30.0], [334.885315, 20.0], [341.114288, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 281.1108 Da; putative annotation: N/A; putative formula: C17H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RZM_BESC-448-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run670:scan:4899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338623", "EXTRACTSCAN": "17084", "SCANS": "17084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9540100000-9734a9af9db070073a6b"}, "peaks": [[51.609699, 32.0], [55.0182, 42.0], [57.932499, 37.0], [58.117001, 35.0], [59.013199, 112.0], [68.969299, 36.0], [71.013298, 609.0], [72.008598, 111.0], [72.157997, 39.0], [72.619499, 39.0], [73.029099, 332.0], [74.0242, 624.0], [78.844597, 45.0], [83.013397, 206.0], [85.029198, 147.0], [86.0242, 231.0], [87.007896, 46.0], [89.024101, 62.0], [99.008499, 98.0], [101.024498, 336.0], [104.035202, 389.0], [109.028801, 46.0], [113.024399, 85.0], [115.039902, 73.0], [125.023903, 54.0], [131.306793, 38.0], [159.429993, 50.0], [161.045502, 571.0], [235.082703, 122.0], [236.077301, 999.0], [248.075806, 62.0], [260.704498, 50.0], [266.087402, 187.0], [337.11499, 103.0], [385.179413, 53.0], [412.144989, 247.0], [424.146301, 57.0], [442.156097, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 790.444 Da; putative annotation: N/A; putative formula: C35H74N4O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.479000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-CQ-1-Neg-5-uL_01_5811:scan:4655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338624", "EXTRACTSCAN": "17085", "SCANS": "17085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0911101017-18cf84cbd82f2fcd7dce"}, "peaks": [[102.028198, 63.0], [103.003197, 96.0], [104.270798, 35.0], [113.024902, 78.0], [131.037003, 119.0], [175.025497, 116.0], [176.029694, 89.0], [180.8181, 78.0], [193.036301, 998.0], [193.437607, 32.0], [194.039902, 107.0], [239.164001, 47.0], [248.960907, 88.0], [249.066299, 62.0], [282.914886, 32.0], [284.933014, 54.0], [305.088104, 88.0], [347.399994, 32.0], [348.107513, 32.0], [381.575195, 55.0], [439.358612, 32.0], [439.701691, 32.0], [453.331299, 72.0], [479.252106, 100.0], [493.261108, 59.0], [494.2677, 85.0], [571.014771, 32.0], [576.213806, 57.0], [609.664429, 43.0], [677.358093, 196.0], [677.63092, 46.0], [678.645996, 66.0], [684.104614, 38.0], [745.424805, 62.0], [782.846313, 39.0], [839.40448, 93.0], [840.171997, 36.0], [841.40979, 43.0], [881.426208, 63.0], [885.458801, 70.0], [921.451111, 61.0], [923.460876, 35.0], [979.471313, 40.0], [982.294495, 66.0], [982.625427, 51.0], [983.087708, 38.0], [983.218201, 38.0], [983.448792, 999.0], [983.700623, 38.0], [983.953308, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305185 Harmol (delta mass: 36.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S094:scan:4841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338625", "EXTRACTSCAN": "17086", "SCANS": "17086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-173c094f1d9af4f05342"}, "peaks": [[166.097504, 411.0], [168.074905, 93.0], [169.078293, 93.0], [181.037994, 96.0], [197.0681, 999.0], [228.033493, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 44.0371 Da; putative annotation: N/A; putative formula: CH4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL32:scan:2111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338626", "EXTRACTSCAN": "17087", "SCANS": "17087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-2900000000-b6e4373bf0306aed6948"}, "peaks": [[67.031799, 224.0], [97.040298, 314.0], [112.049896, 290.0], [123.055801, 607.0], [149.070908, 111.0], [152.059799, 112.0], [164.082703, 234.0], [166.095505, 999.0], [210.085693, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 79.9478 Da; putative annotation: N/A; putative formula: HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:185_p13_48h_VM_UR_Claudia_r1_DDA_NEG:scan:849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338627", "EXTRACTSCAN": "17088", "SCANS": "17088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1290000000-c780a627ec6996ddc89f"}, "peaks": [[85.408096, 25.0], [91.102303, 14.0], [91.117699, 12.0], [91.124397, 18.0], [91.127701, 15.0], [91.144302, 15.0], [91.150398, 19.0], [91.167702, 12.0], [91.179398, 13.0], [91.205399, 10.0], [91.242203, 12.0], [120.251999, 17.0], [126.952599, 34.0], [127.2957, 11.0], [127.305199, 10.0], [127.314003, 11.0], [127.3377, 14.0], [127.406403, 10.0], [143.110199, 12.0], [190.1073, 11.0], [190.125793, 13.0], [190.143402, 11.0], [190.175201, 15.0], [190.204193, 13.0], [190.263, 14.0], [190.338898, 16.0], [191.070694, 30.0], [191.871307, 17.0], [200.911896, 18.0], [239.074097, 999.0], [263.031494, 14.0], [272.033203, 13.0], [273.042786, 22.0], [283.852386, 36.0], [314.534393, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 40.0313 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_blank_end_neg:scan:100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338628", "EXTRACTSCAN": "17089", "SCANS": "17089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9550000000-08114b29c549c2a2ef55"}, "peaks": [[57.034199, 223.0], [58.973598, 148.0], [59.0135, 999.0], [63.749901, 137.0], [66.5802, 129.0], [71.013901, 198.0], [71.050301, 144.0], [82.786102, 135.0], [83.0504, 204.0], [89.377998, 145.0], [94.992798, 182.0], [95.050102, 323.0], [104.977203, 740.0], [111.717598, 194.0], [113.5746, 134.0], [123.081703, 327.0], [137.904999, 155.0], [167.070602, 188.0], [176.018295, 192.0], [202.941803, 732.0], [203.092407, 992.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 366.1534 Da; putative annotation: N/A; putative formula: C16H30O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:10794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338629", "EXTRACTSCAN": "17090", "SCANS": "17090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05rr-4922000000-6205da3e3e63477c8c55"}, "peaks": [[54.3801, 175.0], [59.013199, 222.0], [59.353699, 203.0], [71.013397, 244.0], [71.7528, 202.0], [78.186996, 214.0], [81.230003, 214.0], [83.050003, 621.0], [86.130898, 238.0], [99.0457, 212.0], [106.226799, 229.0], [108.548897, 220.0], [109.069504, 247.0], [115.920998, 476.0], [121.029404, 507.0], [122.258301, 242.0], [128.666199, 211.0], [130.944199, 596.0], [132.432602, 247.0], [133.097702, 257.0], [133.940598, 224.0], [147.045303, 298.0], [153.855301, 209.0], [169.014008, 430.0], [177.644394, 262.0], [189.956802, 276.0], [190.698303, 223.0], [205.087097, 959.0], [215.027496, 273.0], [243.450607, 234.0], [244.965805, 224.0], [327.123688, 999.0], [327.558014, 269.0], [328.125488, 345.0], [596.66449, 255.0], [671.485718, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one (delta mass: 43.9772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Da.gl._1-D,4_01_16788:scan:932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338630", "EXTRACTSCAN": "17091", "SCANS": "17091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0293000000-1e0dd818e4c3a57a81fe"}, "peaks": [[62.540001, 53.0], [64.0867, 41.0], [72.862297, 51.0], [93.030403, 68.0], [100.226303, 43.0], [101.445198, 53.0], [117.466499, 53.0], [138.1371, 71.0], [151.368301, 70.0], [153.324005, 61.0], [157.856094, 51.0], [163.348206, 49.0], [174.961304, 41.0], [182.338196, 90.0], [184.125107, 46.0], [185.563904, 60.0], [186.433502, 60.0], [186.794205, 60.0], [188.001404, 61.0], [197.001801, 53.0], [203.080307, 70.0], [203.156494, 44.0], [214.110199, 58.0], [215.778595, 63.0], [218.011703, 71.0], [218.837997, 58.0], [221.060699, 60.0], [230.606598, 58.0], [231.046997, 77.0], [231.102997, 95.0], [232.040207, 46.0], [232.144394, 58.0], [233.068604, 73.0], [249.373306, 58.0], [249.753098, 41.0], [250.117599, 46.0], [254.901001, 43.0], [259.047302, 203.0], [260.055389, 51.0], [260.193787, 66.0], [275.035614, 80.0], [276.038605, 56.0], [277.05191, 999.0], [277.6073, 41.0], [278.054993, 272.0], [303.031006, 153.0], [303.122894, 71.0], [304.042297, 60.0], [319.886292, 49.0], [321.043793, 739.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 286.0859 Da; putative annotation: N/A; putative formula: C9H16N6OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338631", "EXTRACTSCAN": "17092", "SCANS": "17092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-9436500000-be991b0b698c46f6d137"}, "peaks": [[52.622799, 59.0], [59.014198, 329.0], [66.310204, 61.0], [67.797501, 70.0], [71.014297, 277.0], [73.030197, 100.0], [78.919502, 106.0], [78.959297, 186.0], [85.030098, 75.0], [89.025101, 232.0], [97.0298, 79.0], [101.025101, 324.0], [113.025101, 102.0], [116.929199, 89.0], [120.493202, 68.0], [136.508896, 66.0], [155.629898, 59.0], [161.046799, 149.0], [210.366699, 58.0], [222.973999, 125.0], [244.081802, 62.0], [274.60199, 57.0], [283.110809, 72.0], [285.079102, 85.0], [285.114288, 100.0], [303.088501, 999.0], [391.089386, 179.0], [419.091095, 261.0], [437.093201, 112.0], [465.084808, 197.0], [465.151001, 258.0], [465.276794, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 580.1774 Da; putative annotation: N/A; putative formula: C24H32N6O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338632", "EXTRACTSCAN": "17093", "SCANS": "17093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-8931101000-24bdccc6ac462c7127ef"}, "peaks": [[59.012402, 290.0], [71.012398, 408.0], [71.015999, 47.0], [73.028, 546.0], [73.031998, 41.0], [83.012398, 163.0], [85.028198, 32.0], [87.007301, 476.0], [89.023003, 445.0], [92.926498, 351.0], [95.012299, 48.0], [96.968102, 82.0], [97.028198, 245.0], [99.0075, 36.0], [101.023003, 999.0], [113.023102, 267.0], [115.038696, 65.0], [119.033699, 197.0], [125.023102, 99.0], [128.728806, 26.0], [131.033707, 32.0], [143.033905, 167.0], [145.048904, 32.0], [150.679001, 26.0], [161.044495, 876.0], [165.036194, 28.0], [179.055603, 416.0], [201.075302, 64.0], [202.998703, 29.0], [212.684296, 25.0], [219.0867, 267.0], [221.066193, 556.0], [245.067505, 27.0], [254.874405, 51.0], [255.052795, 38.0], [263.078186, 63.0], [279.109192, 119.0], [290.291504, 29.0], [321.120911, 65.0], [341.109589, 83.0], [355.120392, 27.0], [382.034088, 28.0], [383.120392, 167.0], [425.130707, 55.0], [441.160614, 256.0], [483.173004, 165.0], [603.214783, 460.0], [620.40863, 32.0], [645.226685, 27.0], [677.64978, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 246.1171 Da; putative annotation: N/A; putative formula: C15H19OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:6192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338633", "EXTRACTSCAN": "17094", "SCANS": "17094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900100000-6b918a0e63da0bc2e8bc"}, "peaks": [[59.012299, 17.0], [71.012299, 28.0], [85.027901, 12.0], [89.022697, 12.0], [92.111298, 34.0], [101.022797, 14.0], [132.021301, 13.0], [133.028305, 19.0], [134.036102, 69.0], [137.023193, 14.0], [149.059601, 16.0], [160.015396, 337.0], [175.039093, 999.0], [193.049698, 126.0], [318.687897, 11.0], [424.138885, 24.0], [439.162689, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 522.1362 Da; putative annotation: N/A; putative formula: C29H22N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_33:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338634", "EXTRACTSCAN": "17095", "SCANS": "17095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nps-7902000000-76cbbd47a2a9afd2bfbf"}, "peaks": [[53.600601, 301.0], [59.014099, 615.0], [63.2822, 254.0], [70.141197, 319.0], [71.011597, 315.0], [71.015404, 354.0], [83.960403, 276.0], [87.111099, 347.0], [87.500801, 308.0], [88.5438, 340.0], [89.022003, 943.0], [101.019897, 298.0], [101.026497, 616.0], [113.0243, 408.0], [121.3964, 353.0], [143.039398, 334.0], [146.397095, 369.0], [146.428696, 433.0], [146.439301, 417.0], [149.242905, 309.0], [161.046906, 615.0], [179.052902, 999.0], [247.664505, 311.0], [318.584412, 320.0], [383.092896, 464.0], [383.1409, 466.0], [507.279785, 309.0], [672.219727, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 58.1352 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta35_0HRS_A_LIPID_051_NEG_24Mar16_Legolas_Mclass:scan:975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338635", "EXTRACTSCAN": "17096", "SCANS": "17096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0390000000-61ac660c189b05d900e2"}, "peaks": [[111.244202, 127.0], [129.030899, 159.0], [153.110107, 131.0], [184.334, 450.0], [187.050095, 322.0], [206.124603, 352.0], [209.090103, 297.0], [211.082108, 802.0], [223.112305, 125.0], [225.219894, 999.0], [226.178696, 142.0], [251.244904, 481.0], [269.091095, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 342.0882 Da; putative annotation: N/A; putative formula: C16H15N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:6173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338636", "EXTRACTSCAN": "17097", "SCANS": "17097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-3901010000-8bb2f77ab73defb9a420"}, "peaks": [[43.015499, 40.0], [44.996498, 93.0], [59.013199, 139.0], [61.9874, 46.0], [64.803703, 40.0], [71.010696, 185.0], [73.030998, 232.0], [78.957001, 232.0], [81.032204, 93.0], [83.011398, 46.0], [85.027397, 93.0], [87.009903, 46.0], [89.0205, 269.0], [90.9562, 46.0], [97.026703, 232.0], [101.023399, 726.0], [101.984802, 40.0], [113.023499, 703.0], [114.483398, 46.0], [119.032799, 93.0], [125.031197, 46.0], [141.015793, 46.0], [143.039001, 139.0], [149.044098, 46.0], [160.068695, 40.0], [160.554504, 40.0], [161.042801, 999.0], [161.758698, 40.0], [162.696701, 40.0], [163.024902, 40.0], [163.687698, 40.0], [173.050903, 40.0], [176.652298, 40.0], [179.054993, 937.0], [184.057907, 46.0], [221.068802, 139.0], [243.025299, 46.0], [259.019287, 46.0], [300.054901, 46.0], [323.106689, 46.0], [341.109802, 93.0], [357.129395, 46.0], [365.10379, 46.0], [383.121887, 139.0], [384.079803, 46.0], [387.145905, 46.0], [402.0896, 46.0], [421.065399, 46.0], [503.123505, 692.0], [503.268494, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 158.039 Da; putative annotation: N/A; putative formula: C9H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:26-1:scan:4095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338637", "EXTRACTSCAN": "17098", "SCANS": "17098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2936000000-1aeedb39d8e70e8ce9cf"}, "peaks": [[54.994202, 17.0], [56.530399, 16.0], [58.6301, 20.0], [71.014, 87.0], [74.737503, 16.0], [85.0103, 139.0], [89.180603, 18.0], [95.014198, 18.0], [96.960403, 28.0], [101.024597, 31.0], [103.003502, 128.0], [113.024597, 143.0], [115.003899, 87.0], [116.928497, 21.0], [127.020897, 453.0], [127.031097, 21.0], [145.031403, 40.0], [157.031403, 212.0], [169.031998, 32.0], [171.011505, 27.0], [175.024399, 41.0], [187.041901, 326.0], [195.868301, 18.0], [209.160995, 44.0], [209.1819, 22.0], [217.052399, 135.0], [231.031906, 201.0], [247.064102, 217.0], [285.43869, 19.0], [291.054504, 33.0], [307.084686, 170.0], [334.171387, 19.0], [351.075012, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 167.103 Da; putative annotation: N/A; putative formula: C4H9N9O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A7:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338638", "EXTRACTSCAN": "17099", "SCANS": "17099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-7903000000-894b50d8dce31ee7c0b9"}, "peaks": [[54.6488, 22.0], [55.0182, 35.0], [56.368099, 20.0], [57.033901, 29.0], [59.013302, 329.0], [59.016102, 39.0], [60.016499, 44.0], [71.010002, 31.0], [71.013397, 379.0], [72.0168, 101.0], [73.029198, 234.0], [74.032402, 58.0], [83.013496, 96.0], [84.016602, 29.0], [84.848396, 21.0], [85.029297, 252.0], [85.965797, 21.0], [86.032799, 48.0], [88.125702, 25.0], [89.023903, 111.0], [95.013603, 23.0], [97.029297, 32.0], [99.008698, 80.0], [100.011597, 30.0], [101.024399, 458.0], [102.027901, 181.0], [113.024399, 176.0], [114.027702, 68.0], [118.713097, 30.0], [137.204498, 27.0], [147.288605, 27.0], [150.032593, 31.0], [160.035095, 29.0], [162.048401, 48.0], [165.092102, 539.0], [166.095505, 921.0], [189.488602, 23.0], [262.201813, 25.0], [266.085907, 27.0], [282.180115, 28.0], [328.14859, 999.0], [328.17691, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 6.4661 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S075:scan:18938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338639", "EXTRACTSCAN": "17100", "SCANS": "17100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0390000000-6ffae7d48b08937c7b15"}, "peaks": [[133.071503, 381.0], [135.079895, 165.0], [183.111496, 64.0], [184.1185, 193.0], [212.980606, 379.0], [213.026001, 999.0], [213.043396, 139.0], [213.153198, 139.0], [214.024597, 139.0], [215.039597, 70.0], [219.120407, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 179.0583 Da; putative annotation: N/A; putative formula: C9H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-1-E237_IR002_199:scan:2705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338640", "EXTRACTSCAN": "17101", "SCANS": "17101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-1900000000-49c351bba8f873fd878c"}, "peaks": [[67.017303, 35.0], [71.012199, 17.0], [85.027901, 35.0], [87.007301, 39.0], [93.032997, 362.0], [109.028198, 12.0], [111.0438, 66.0], [127.038498, 14.0], [134.059799, 202.0], [137.022903, 43.0], [155.033997, 20.0], [173.044403, 721.0], [178.049805, 150.0], [191.055206, 999.0], [352.104309, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 192.1151 Da; putative annotation: N/A; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338641", "EXTRACTSCAN": "17102", "SCANS": "17102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9102000000-e2186350bfac1e759669"}, "peaks": [[53.002899, 72.0], [57.0331, 156.0], [59.012402, 951.0], [59.846802, 78.0], [68.119499, 80.0], [71.012398, 322.0], [72.9916, 219.0], [75.007202, 177.0], [76.648102, 96.0], [85.027901, 586.0], [87.007103, 102.0], [89.023003, 104.0], [91.804001, 146.0], [95.011803, 100.0], [96.958702, 584.0], [99.007401, 156.0], [113.023102, 433.0], [164.284698, 85.0], [191.071198, 86.0], [209.116501, 210.0], [279.038208, 110.0], [385.169403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 53.9997 Da; putative annotation: N/A; putative formula: C3H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:4859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338642", "EXTRACTSCAN": "17103", "SCANS": "17103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9350100000-776822bd13ad10018b26"}, "peaks": [[52.106098, 77.0], [57.033199, 70.0], [59.012402, 287.0], [71.012497, 272.0], [72.9916, 125.0], [73.027802, 111.0], [75.007301, 124.0], [85.028, 319.0], [87.0075, 106.0], [89.022598, 85.0], [90.348503, 77.0], [90.3545, 79.0], [99.007401, 112.0], [113.023102, 450.0], [185.117401, 96.0], [191.4021, 87.0], [193.304703, 94.0], [226.011398, 88.0], [245.081604, 999.0], [421.11261, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 236.096 Da; putative annotation: N/A; putative formula: C8H12N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D128_NEG:scan:2306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338643", "EXTRACTSCAN": "17104", "SCANS": "17104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-4900000000-f4b0b323285964351386"}, "peaks": [[58.319302, 16.0], [71.013298, 185.0], [72.016602, 30.0], [73.017403, 22.0], [73.028999, 634.0], [74.032402, 70.0], [75.033203, 60.0], [83.251602, 14.0], [85.028702, 42.0], [87.007896, 16.0], [89.023903, 282.0], [90.027, 52.0], [91.027901, 45.0], [95.0131, 18.0], [101.023804, 171.0], [102.026901, 48.0], [103.027702, 29.0], [105.384903, 13.0], [113.023697, 132.0], [114.0271, 31.0], [115.027603, 29.0], [119.034203, 104.0], [120.037399, 18.0], [121.0382, 25.0], [123.6884, 12.0], [124.006699, 62.0], [131.034302, 16.0], [143.034103, 29.0], [145.038498, 15.0], [147.117096, 14.0], [148.765503, 12.0], [148.775696, 18.0], [148.798492, 20.0], [148.809494, 17.0], [161.044693, 17.0], [163.060501, 18.0], [179.055099, 36.0], [180.058395, 17.0], [181.061203, 27.0], [181.070801, 617.0], [191.106796, 999.0], [192.110107, 322.0], [193.112793, 266.0], [219.380707, 14.0], [235.096802, 62.0], [236.100296, 16.0], [237.1026, 13.0], [260.021606, 15.0], [285.259888, 12.0], [293.390503, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 104.0473 Da; putative annotation: THREITOL; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_D7:scan:81", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338644", "EXTRACTSCAN": "17105", "SCANS": "17105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-7920000000-26660c8b2196d2e0da01"}, "peaks": [[57.033901, 103.0], [59.013199, 649.0], [71.013397, 135.0], [72.992699, 75.0], [73.029198, 40.0], [75.008301, 80.0], [78.958603, 119.0], [80.964699, 55.0], [83.049896, 84.0], [85.029099, 93.0], [87.0084, 63.0], [89.024101, 210.0], [95.0504, 38.0], [96.960197, 48.0], [97.029602, 53.0], [99.009003, 51.0], [99.045197, 66.0], [101.024498, 55.0], [103.0037, 40.0], [103.014999, 41.0], [103.040001, 999.0], [111.0093, 36.0], [111.045799, 41.0], [112.985703, 83.0], [113.024597, 73.0], [115.040298, 62.0], [121.066399, 40.0], [123.045799, 52.0], [125.060898, 57.0], [127.040901, 35.0], [129.056, 39.0], [131.071503, 80.0], [137.024994, 34.0], [137.061707, 50.0], [138.0327, 35.0], [140.996201, 69.0], [151.077393, 35.0], [153.055801, 74.0], [165.056396, 50.0], [177.056396, 42.0], [177.093201, 49.0], [195.066498, 78.0], [195.104202, 39.0], [221.060104, 46.0], [221.083694, 36.0], [223.029297, 52.0], [239.094101, 39.0], [283.049896, 89.0], [283.087189, 135.0], [283.120789, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 129.0409 Da; putative annotation: L-Glutamate; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_QC_01:scan:2103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338645", "EXTRACTSCAN": "17106", "SCANS": "17106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0941100000-0e5174cd1dbf0c18939c"}, "peaks": [[102.055298, 30.0], [109.078598, 26.0], [127.050301, 48.0], [128.035095, 999.0], [146.042999, 332.0], [152.073196, 21.0], [153.067993, 21.0], [167.047501, 55.0], [169.095901, 93.0], [195.080597, 71.0], [213.084702, 86.0], [213.098007, 37.0], [239.067307, 418.0], [257.076294, 81.0], [257.083801, 14.0], [275.090607, 245.0], [360.139496, 144.0], [386.130707, 149.0], [404.122986, 127.0], [404.138611, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 444.2357 Da; putative annotation: .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-; putative formula: C22H36O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:10185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338646", "EXTRACTSCAN": "17107", "SCANS": "17107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-8901100000-a10a85ca35bfd5866b2e"}, "peaks": [[53.9198, 78.0], [57.234001, 71.0], [57.431099, 58.0], [59.013199, 445.0], [63.016399, 66.0], [67.534698, 75.0], [71.013298, 574.0], [73.028999, 157.0], [75.001297, 66.0], [83.013603, 80.0], [85.029198, 206.0], [86.885002, 71.0], [89.0242, 999.0], [94.667297, 66.0], [99.110901, 82.0], [101.024399, 789.0], [113.024498, 383.0], [119.034798, 120.0], [125.024399, 116.0], [125.032204, 77.0], [131.035004, 297.0], [133.2379, 76.0], [143.034805, 93.0], [149.045593, 292.0], [151.962601, 75.0], [157.515305, 78.0], [159.030106, 116.0], [161.045395, 138.0], [169.014297, 168.0], [187.998901, 86.0], [191.056, 208.0], [300.997894, 102.0], [312.0289, 80.0], [352.634705, 85.0], [377.600586, 82.0], [415.038391, 82.0], [415.233612, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4_Hydroxy_3MethoxyCinnamicAcid_Ferulic (delta mass: 74.0368 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VeganStoolWet:scan:4100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338647", "EXTRACTSCAN": "17108", "SCANS": "17108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-feb52dd0ac734f13e4dd"}, "peaks": [[56.727299, 24.0], [98.046898, 24.0], [134.037399, 476.0], [137.071594, 32.0], [149.060699, 999.0], [178.028503, 35.0], [193.0504, 461.0], [223.097702, 37.0], [267.087708, 299.0], [267.116608, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 144.0386 Da; putative annotation: N/A; putative formula: C2H4N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_lab22_M_NEG_MSMS_rep3:scan:309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338648", "EXTRACTSCAN": "17109", "SCANS": "17109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg3-9600000000-57b0bda64cc4de2fa673"}, "peaks": [[53.2178, 58.0], [59.013199, 863.0], [66.003304, 61.0], [67.789101, 102.0], [70.034698, 66.0], [71.012901, 499.0], [73.028603, 118.0], [79.971603, 61.0], [83.012703, 133.0], [85.028603, 333.0], [89.023598, 313.0], [92.372803, 143.0], [92.375801, 246.0], [101.023003, 999.0], [113.023399, 340.0], [115.1035, 73.0], [119.033203, 88.0], [132.175903, 77.0], [133.621002, 71.0], [145.725601, 73.0], [193.070007, 427.0], [221.6017, 89.0], [245.006302, 85.0], [248.850296, 73.0], [278.501587, 70.0], [302.811615, 67.0], [319.039215, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(P-18:0_20:4) - (2-aminoethoxy)[2-[icosa-5.8.11.14-tetraenoyloxy]-3-[octadec-1-en-1-yloxy]propoxy]phosphinic acid (delta mass: 74.0314 Da; putative annotation: N/A; putative formula: C2H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.576000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_63.POOL.4:scan:2181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338649", "EXTRACTSCAN": "17110", "SCANS": "17110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0007200900-5ec10121131b7db4b246"}, "peaks": [[205.196304, 12.0], [224.069595, 12.0], [239.2397, 12.0], [259.243988, 61.0], [303.23291, 787.0], [446.304199, 56.0], [464.312805, 201.0], [750.538818, 999.0], [824.57312, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 118.0425 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338650", "EXTRACTSCAN": "17111", "SCANS": "17111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9800000000-bc4b729f122e12d9a16a"}, "peaks": [[57.033501, 265.0], [59.012901, 999.0], [68.946602, 162.0], [69.033699, 177.0], [71.012802, 482.0], [72.992104, 834.0], [73.028503, 946.0], [75.007698, 607.0], [81.033699, 248.0], [83.012604, 353.0], [83.049202, 236.0], [85.028297, 397.0], [87.007797, 593.0], [87.044098, 308.0], [89.437202, 172.0], [97.028503, 492.0], [99.007599, 257.0], [99.044197, 204.0], [101.0233, 475.0], [107.049202, 192.0], [109.028503, 252.0], [109.064499, 202.0], [111.007797, 272.0], [111.044403, 331.0], [113.023499, 271.0], [123.044098, 499.0], [125.023598, 303.0], [125.060204, 179.0], [126.904701, 159.0], [127.039398, 210.0], [135.044296, 360.0], [139.039597, 322.0], [147.081406, 199.0], [149.096497, 203.0], [151.040207, 263.0], [151.075806, 194.0], [153.055099, 352.0], [155.0336, 187.0], [161.0961, 165.0], [163.076996, 206.0], [165.055099, 244.0], [167.071106, 223.0], [169.049606, 197.0], [176.824203, 207.0], [177.091507, 203.0], [191.1064, 173.0], [195.066803, 205.0], [225.735703, 195.0], [225.756699, 210.0], [459.185608, 711.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 87.0587 Da; putative annotation: N/A; putative formula: C4H10NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:7339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338651", "EXTRACTSCAN": "17112", "SCANS": "17112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9780000000-dae3e624b75be9902c0c"}, "peaks": [[59.012798, 968.0], [60.399101, 100.0], [71.012703, 166.0], [73.028503, 157.0], [78.546997, 104.0], [84.171204, 83.0], [85.0289, 113.0], [89.0233, 258.0], [91.3965, 93.0], [96.045799, 91.0], [99.044197, 529.0], [101.023003, 218.0], [102.054802, 137.0], [107.060303, 442.0], [108.043999, 94.0], [115.104698, 109.0], [135.892807, 102.0], [148.381897, 102.0], [156.065598, 120.0], [163.060196, 241.0], [164.063705, 276.0], [169.432297, 100.0], [188.070999, 182.0], [206.081696, 237.0], [206.130096, 999.0], [222.437195, 102.0], [250.072906, 331.0], [250.108902, 334.0], [250.141907, 369.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 16.0519 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep3:scan:1607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338652", "EXTRACTSCAN": "17113", "SCANS": "17113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-559479e965aeffb6a638"}, "peaks": [[145.219299, 66.0], [150.025101, 66.0], [152.206696, 66.0], [152.985794, 124.0], [157.123199, 256.0], [157.136902, 66.0], [158.040298, 66.0], [161.194305, 66.0], [163.927002, 66.0], [165.617096, 66.0], [170.935699, 66.0], [171.036697, 66.0], [171.817001, 66.0], [172.483093, 66.0], [172.842804, 66.0], [173.699905, 66.0], [178.716095, 66.0], [183.102707, 999.0], [184.107407, 248.0], [185.061096, 239.0], [185.856293, 66.0], [191.165894, 66.0], [192.665802, 66.0], [195.975006, 66.0], [197.121597, 66.0], [198.066406, 66.0], [201.111404, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 338.0923 Da; putative annotation: N/A; putative formula: C16H19O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C6_Hand_swab_Peach_Peach2:scan:536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338653", "EXTRACTSCAN": "17114", "SCANS": "17114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9750000000-d1a2a43eedd82326f2b3"}, "peaks": [[54.877701, 130.0], [57.662399, 179.0], [59.0131, 697.0], [64.8983, 131.0], [68.994904, 624.0], [69.085701, 123.0], [71.013, 515.0], [83.760201, 144.0], [87.251198, 135.0], [89.024101, 876.0], [101.0243, 276.0], [110.618797, 162.0], [112.986, 984.0], [113.024498, 180.0], [119.034698, 184.0], [132.182205, 149.0], [148.243805, 145.0], [155.034103, 172.0], [179.055298, 577.0], [236.499207, 151.0], [241.052094, 226.0], [255.064102, 180.0], [255.241898, 141.0], [256.075592, 561.0], [271.098389, 999.0], [301.108887, 153.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 262.1052 Da; putative annotation: N/A; putative formula: C11H18O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338654", "EXTRACTSCAN": "17115", "SCANS": "17115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-3900000000-92defe0ca9076242b448"}, "peaks": [[59.012501, 263.0], [71.012497, 255.0], [72.991699, 153.0], [73.027901, 35.0], [75.007301, 255.0], [83.012497, 61.0], [85.028, 127.0], [87.007401, 61.0], [89.023003, 273.0], [91.038696, 24.0], [91.798302, 45.0], [93.033096, 37.0], [95.012497, 81.0], [99.007401, 392.0], [101.023102, 124.0], [106.041, 56.0], [107.048897, 300.0], [108.020302, 502.0], [109.028198, 586.0], [111.0075, 357.0], [113.023003, 144.0], [119.033699, 58.0], [121.028297, 98.0], [123.0075, 55.0], [123.0438, 83.0], [129.018005, 28.0], [131.033798, 53.0], [133.028107, 106.0], [135.043701, 25.0], [137.023102, 45.0], [139.002396, 179.0], [143.033798, 43.0], [151.039001, 473.0], [152.010406, 999.0], [153.018295, 356.0], [153.054398, 66.0], [157.013, 42.0], [161.022995, 33.0], [163.039001, 24.0], [165.018707, 28.0], [171.0289, 79.0], [209.045105, 41.0], [239.034302, 28.0], [249.061005, 33.0], [254.066498, 40.0], [315.072296, 57.0], [327.015015, 32.0], [357.083405, 85.0], [397.11261, 28.0], [415.123688, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 88.0526 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_1_T10_NEG:scan:4116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338655", "EXTRACTSCAN": "17116", "SCANS": "17116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-d502ecbf251d891b49f6"}, "peaks": [[59.013, 169.0], [59.013401, 213.0], [59.013802, 191.0], [59.014198, 121.0], [71.011703, 128.0], [71.012299, 444.0], [71.012901, 780.0], [71.013397, 999.0], [71.014, 758.0], [71.014603, 431.0], [71.015099, 130.0], [78.9571, 121.0], [78.957802, 297.0], [78.958504, 496.0], [78.959099, 542.0], [78.959801, 357.0], [78.960503, 143.0], [85.028503, 201.0], [85.029297, 245.0], [85.029999, 210.0], [85.0308, 123.0], [89.024002, 144.0], [89.024803, 132.0], [91.683899, 135.0], [91.6847, 117.0], [95.0131, 117.0], [95.013901, 120.0], [101.022903, 223.0], [101.023804, 303.0], [101.024803, 292.0], [101.025703, 198.0], [102.269798, 118.0], [102.270798, 129.0], [105.055099, 118.0], [105.056099, 135.0], [113.024101, 156.0], [113.025299, 163.0], [113.026398, 118.0], [136.011307, 128.0], [136.012802, 143.0], [157.001099, 119.0], [157.003006, 124.0], [161.042099, 138.0], [161.044006, 208.0], [161.046005, 220.0], [161.047897, 165.0], [199.794296, 117.0], [199.796906, 130.0], [209.434006, 136.0], [209.436905, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 305.0939 Da; putative annotation: N/A; putative formula: C13H23NOS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:6:scan:1697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338656", "EXTRACTSCAN": "17117", "SCANS": "17117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-81ad33aad574662cff4a"}, "peaks": [[71.012901, 36.0], [130.0867, 15.0], [145.028793, 20.0], [146.082001, 33.0], [171.044205, 12.0], [171.919601, 11.0], [172.039795, 999.0], [173.023804, 56.0], [189.001099, 310.0], [198.056305, 26.0], [200.071503, 19.0], [203.0168, 22.0], [226.051804, 25.0], [232.043594, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 390.1529 Da; putative annotation: N/A; putative formula: C20H27N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E39_NEG:scan:1842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338657", "EXTRACTSCAN": "17118", "SCANS": "17118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300020000-cdf6b3f2a479aa15b28e"}, "peaks": [[50.613899, 141.0], [55.6576, 155.0], [59.012501, 757.0], [62.0378, 156.0], [66.362099, 153.0], [69.986801, 204.0], [69.990196, 670.0], [71.012497, 855.0], [72.991699, 999.0], [73.028099, 326.0], [75.007301, 446.0], [89.023003, 500.0], [96.780403, 196.0], [99.007698, 480.0], [101.023201, 267.0], [103.001999, 259.0], [109.064301, 329.0], [130.997192, 614.0], [131.034103, 172.0], [149.044495, 326.0], [151.075607, 263.0], [161.044098, 204.0], [191.057007, 171.0], [218.339401, 175.0], [509.188995, 320.0], [521.186707, 836.0], [539.197815, 515.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 94.0334 Da; putative annotation: N/A; putative formula: C6H7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338658", "EXTRACTSCAN": "17119", "SCANS": "17119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8901300000-7c1c52f28ee55d95f073"}, "peaks": [[57.033401, 211.0], [59.012901, 524.0], [69.033798, 274.0], [71.012703, 360.0], [72.992104, 425.0], [73.028397, 779.0], [75.007599, 447.0], [81.033302, 287.0], [83.0494, 222.0], [85.028503, 492.0], [87.007797, 463.0], [87.044197, 260.0], [95.0494, 233.0], [97.028, 322.0], [97.064796, 193.0], [99.043999, 376.0], [101.023499, 350.0], [101.059898, 293.0], [107.049004, 211.0], [110.023598, 259.0], [111.008102, 232.0], [111.044197, 286.0], [113.023697, 260.0], [115.038498, 209.0], [117.532204, 184.0], [121.064697, 216.0], [123.043999, 367.0], [124.040001, 196.0], [125.023003, 274.0], [125.060204, 302.0], [129.017502, 198.0], [134.470093, 191.0], [134.856903, 173.0], [135.531998, 183.0], [137.059998, 401.0], [138.018906, 195.0], [138.054794, 237.0], [139.038193, 216.0], [139.074799, 197.0], [149.061401, 239.0], [163.585999, 175.0], [220.016006, 189.0], [225.764603, 284.0], [327.13739, 211.0], [334.20401, 177.0], [389.168701, 286.0], [399.168488, 282.0], [403.151489, 337.0], [435.135712, 999.0], [435.173401, 827.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxybenzoic acid (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338659", "EXTRACTSCAN": "17120", "SCANS": "17120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w39-0910000000-de55ea7734eb9fe131de"}, "peaks": [[73.027802, 59.0], [79.053596, 46.0], [81.032898, 16.0], [93.032997, 58.0], [95.012497, 45.0], [96.958603, 58.0], [104.994301, 32.0], [107.048599, 221.0], [108.020103, 43.0], [108.056602, 17.0], [109.0644, 15.0], [111.0438, 16.0], [111.080002, 16.0], [123.007202, 104.0], [123.0438, 46.0], [125.023201, 19.0], [125.059196, 135.0], [131.070099, 20.0], [135.0439, 108.0], [137.022995, 636.0], [138.030701, 22.0], [139.074997, 237.0], [141.018097, 14.0], [142.991394, 16.0], [146.987, 14.0], [151.038803, 947.0], [152.046494, 227.0], [166.997498, 214.0], [167.033707, 50.0], [167.070297, 76.0], [167.118195, 13.0], [170.986404, 57.0], [179.034393, 63.0], [182.020996, 999.0], [190.992798, 38.0], [211.026993, 35.0], [211.060501, 689.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 656.2325 Da; putative annotation: N/A; putative formula: C31H44O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338660", "EXTRACTSCAN": "17121", "SCANS": "17121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2957020000-d87c7fc8b3b8471ab619"}, "peaks": [[54.904999, 39.0], [59.0131, 47.0], [64.884903, 43.0], [69.489502, 43.0], [71.013397, 73.0], [75.080498, 39.0], [81.179604, 38.0], [83.049896, 209.0], [83.052002, 38.0], [89.024101, 75.0], [105.876404, 42.0], [110.599602, 44.0], [110.636703, 43.0], [121.029503, 390.0], [123.008797, 72.0], [124.656197, 46.0], [125.024399, 85.0], [126.919998, 48.0], [137.024597, 75.0], [147.045197, 220.0], [149.024506, 121.0], [150.039093, 44.0], [151.003998, 72.0], [169.014297, 377.0], [173.060593, 75.0], [175.0401, 96.0], [191.071503, 82.0], [193.050797, 109.0], [198.284607, 48.0], [205.087097, 540.0], [215.071304, 365.0], [230.423004, 43.0], [233.081802, 261.0], [235.061493, 83.0], [327.123688, 406.0], [328.128387, 62.0], [337.108887, 123.0], [355.118713, 999.0], [356.122192, 156.0], [389.831085, 51.0], [409.299805, 47.0], [477.175812, 61.0], [505.171295, 396.0], [506.176208, 120.0], [507.11319, 157.0], [713.898987, 56.0], [788.831482, 49.0], [894.641113, 74.0], [966.828613, 49.0], [983.401672, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 268.0942 Da; putative annotation: N/A; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:2319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338661", "EXTRACTSCAN": "17122", "SCANS": "17122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059x-2901002000-36c1cfa1ade1efff8ce4"}, "peaks": [[71.013496, 124.0], [83.049797, 703.0], [101.024597, 115.0], [105.911903, 60.0], [108.734497, 71.0], [108.751099, 60.0], [109.029404, 232.0], [111.045197, 247.0], [117.766701, 63.0], [121.029503, 98.0], [123.045197, 999.0], [128.694901, 59.0], [137.024902, 91.0], [155.034805, 433.0], [161.045105, 69.0], [255.664398, 60.0], [267.0867, 211.0], [391.138611, 353.0], [529.166321, 89.0], [532.834778, 72.0], [691.221313, 806.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 70.0557 Da; putative annotation: N/A; putative formula: C3H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M2-0803-NEG:scan:2206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338662", "EXTRACTSCAN": "17123", "SCANS": "17123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbc-0696000000-1827964f558d59b93162"}, "peaks": [[128.041, 176.0], [143.046799, 279.0], [143.055298, 245.0], [160.012405, 197.0], [210.102493, 301.0], [254.090195, 579.0], [272.091492, 428.0], [306.08609, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384776-01![6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 608.2109 Da; putative annotation: N/A; putative formula: C24H33N8O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1207.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338663", "EXTRACTSCAN": "17124", "SCANS": "17124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0421091000-7e7a29ece8ba47ca1e72"}, "peaks": [[112.390701, 14.0], [116.940598, 14.0], [122.107803, 15.0], [125.0233, 44.0], [144.103302, 16.0], [145.0009, 17.0], [169.000397, 17.0], [169.013199, 175.0], [173.503296, 16.0], [173.548401, 194.0], [173.570999, 23.0], [182.225098, 16.0], [218.322006, 21.0], [255.026901, 32.0], [284.031494, 109.0], [285.039398, 108.0], [313.055908, 147.0], [387.366913, 19.0], [447.089905, 35.0], [599.104126, 999.0], [599.215576, 38.0], [600.107117, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 108.0576 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C1:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338664", "EXTRACTSCAN": "17125", "SCANS": "17125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9730000000-855b8ca400310ec922bb"}, "peaks": [[57.033798, 242.0], [59.013199, 723.0], [71.013496, 999.0], [71.049896, 147.0], [73.028999, 285.0], [75.641403, 150.0], [83.013496, 259.0], [83.049896, 233.0], [85.029198, 285.0], [87.044998, 532.0], [88.805099, 166.0], [89.8731, 171.0], [97.065804, 199.0], [99.008698, 191.0], [99.044998, 287.0], [99.798302, 148.0], [101.061203, 194.0], [115.003799, 338.0], [125.025803, 210.0], [125.061203, 295.0], [125.097099, 196.0], [141.092102, 369.0], [148.370407, 161.0], [153.0923, 508.0], [155.108093, 468.0], [169.123596, 210.0], [187.097305, 487.0], [189.113907, 341.0], [197.082504, 314.0], [217.108307, 356.0], [259.118988, 437.0], [259.15451, 822.0], [259.181, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 146.0741 Da; putative annotation: N/A; putative formula: C3H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338665", "EXTRACTSCAN": "17126", "SCANS": "17126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9800000000-7750da21302c7f567b1b"}, "peaks": [[57.033699, 252.0], [59.012901, 680.0], [69.0336, 229.0], [71.013, 649.0], [72.992203, 984.0], [73.028603, 999.0], [75.007797, 690.0], [78.9851, 248.0], [81.0336, 214.0], [83.013, 280.0], [83.049103, 257.0], [85.028397, 744.0], [87.008003, 749.0], [87.044098, 468.0], [89.023003, 223.0], [95.0494, 392.0], [97.028503, 547.0], [99.008301, 387.0], [99.044098, 266.0], [101.023499, 656.0], [107.0494, 280.0], [109.028503, 299.0], [111.044403, 448.0], [113.023399, 569.0], [115.038696, 329.0], [117.018501, 308.0], [121.0653, 238.0], [123.044197, 251.0], [125.023804, 225.0], [125.060097, 467.0], [127.039597, 272.0], [135.0448, 219.0], [135.080505, 245.0], [137.024002, 214.0], [137.059494, 408.0], [139.039398, 416.0], [139.075699, 338.0], [141.055496, 373.0], [149.060501, 217.0], [151.039505, 270.0], [153.055496, 227.0], [160.841599, 351.0], [162.838501, 286.0], [163.076202, 293.0], [179.070404, 240.0], [197.0811, 214.0], [215.107498, 264.0], [225.804001, 318.0], [451.157898, 255.0], [487.179108, 587.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Thienyl)-1H-pyrazole (delta mass: 15.0298 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "164.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:1_Col_0h:scan:3335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338666", "EXTRACTSCAN": "17127", "SCANS": "17127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0900000000-b3b8f4b8ff57d3f37f3b"}, "peaks": [[65.002296, 37.0], [91.029404, 11.0], [93.0336, 89.0], [121.0289, 591.0], [135.044296, 14.0], [149.023605, 999.0], [163.039703, 11.0], [164.047302, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 164.048 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_114:scan:1812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338667", "EXTRACTSCAN": "17128", "SCANS": "17128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9800000000-0bcad5ad989f2c8b2c94"}, "peaks": [[57.033501, 546.0], [59.012798, 857.0], [66.559402, 199.0], [69.033501, 259.0], [71.0131, 356.0], [72.991798, 999.0], [72.999702, 223.0], [73.028198, 436.0], [80.963898, 269.0], [81.650299, 177.0], [85.028503, 448.0], [87.007401, 918.0], [87.0438, 311.0], [97.028702, 217.0], [97.063698, 210.0], [99.007004, 245.0], [99.0439, 286.0], [101.0233, 342.0], [111.043602, 401.0], [113.023499, 265.0], [113.058098, 217.0], [115.038803, 304.0], [121.064499, 357.0], [125.023499, 284.0], [125.059502, 273.0], [127.037598, 191.0], [135.043198, 211.0], [135.080093, 296.0], [137.059692, 398.0], [139.0392, 261.0], [139.075699, 284.0], [143.306198, 198.0], [149.095901, 329.0], [151.075195, 295.0], [163.073502, 225.0], [163.109894, 268.0], [165.0914, 294.0], [177.090195, 319.0], [181.049606, 205.0], [189.089096, 248.0], [189.126297, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 179.9545 Da; putative annotation: N/A; putative formula: C6HN2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338668", "EXTRACTSCAN": "17129", "SCANS": "17129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-9880000000-c26dd9a6d58e1e3f6461"}, "peaks": [[51.495602, 13.0], [57.033401, 17.0], [59.012402, 346.0], [62.749199, 12.0], [70.366997, 15.0], [70.551102, 14.0], [71.012497, 297.0], [72.991898, 23.0], [75.0075, 39.0], [76.770401, 17.0], [76.896698, 16.0], [83.048798, 415.0], [85.028198, 240.0], [87.007202, 25.0], [89.023102, 479.0], [92.2649, 14.0], [93.033401, 38.0], [93.145302, 17.0], [95.012604, 99.0], [99.007599, 65.0], [101.023003, 193.0], [103.002197, 35.0], [113.023102, 450.0], [115.002502, 22.0], [117.018097, 36.0], [119.033798, 165.0], [124.712303, 15.0], [129.018204, 44.0], [131.033997, 16.0], [144.805603, 16.0], [149.0448, 20.0], [161.0439, 24.0], [179.055298, 48.0], [189.091507, 999.0], [199.513901, 20.0], [209.7715, 18.0], [284.032715, 653.0], [285.041901, 33.0], [295.133789, 510.0], [296.90451, 21.0], [299.056091, 799.0], [417.0867, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 43.9984 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338669", "EXTRACTSCAN": "17130", "SCANS": "17130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-0be3fd45a1df273e8609"}, "peaks": [[149.059692, 267.0], [150.031403, 23.0], [163.039093, 148.0], [165.054794, 24.0], [178.026398, 165.0], [193.050003, 999.0], [201.091507, 13.0], [219.102295, 82.0], [237.039703, 37.0], [237.113098, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 118.0421 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338670", "EXTRACTSCAN": "17131", "SCANS": "17131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-0920000000-e5db6d8e385df8a79b2e"}, "peaks": [[63.0224, 29.0], [65.001801, 46.0], [73.493599, 10.0], [80.922798, 11.0], [83.012398, 32.0], [87.3106, 10.0], [91.017601, 61.0], [93.033203, 110.0], [107.012604, 135.0], [111.026299, 15.0], [119.049004, 386.0], [125.023399, 14.0], [134.839996, 10.0], [135.007706, 241.0], [135.044006, 999.0], [151.002594, 696.0], [153.018295, 499.0], [161.0233, 14.0], [165.018097, 26.0], [169.013702, 64.0], [177.018494, 119.0], [186.999893, 14.0], [203.3909, 12.0], [204.377899, 11.0], [225.071198, 12.0], [227.071396, 21.0], [253.050903, 21.0], [258.7435, 10.0], [271.06131, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 294.1469 Da; putative annotation: N/A; putative formula: C11H19N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338671", "EXTRACTSCAN": "17132", "SCANS": "17132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9740100000-df6d7625334a051f1e02"}, "peaks": [[52.221298, 69.0], [57.033298, 89.0], [57.091801, 60.0], [59.012501, 394.0], [61.986801, 218.0], [63.249401, 71.0], [69.120903, 71.0], [71.012398, 248.0], [72.9916, 110.0], [73.321503, 76.0], [75.007301, 307.0], [85.028, 695.0], [87.007301, 154.0], [94.682602, 90.0], [95.012398, 178.0], [99.0075, 138.0], [113.016403, 87.0], [113.023102, 553.0], [115.002098, 126.0], [121.028, 999.0], [143.105896, 97.0], [145.121902, 470.0], [242.905304, 79.0], [291.994385, 305.0], [292.998413, 869.0], [293.140198, 333.0], [313.072113, 85.0], [413.838989, 97.0], [469.195099, 128.0], [469.253601, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 320.1992 Da; putative annotation: N/A; putative formula: C19H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338672", "EXTRACTSCAN": "17133", "SCANS": "17133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4j-9703200000-92ac04457e0a1148e0e2"}, "peaks": [[50.0438, 28.0], [55.0173, 32.0], [57.0331, 95.0], [57.2673, 35.0], [59.009602, 35.0], [59.012501, 635.0], [59.7911, 27.0], [67.017403, 48.0], [71.012398, 374.0], [72.9916, 51.0], [73.027901, 44.0], [75.007301, 299.0], [85.028, 755.0], [85.033096, 38.0], [87.007301, 261.0], [89.022697, 161.0], [95.012398, 193.0], [99.007301, 364.0], [103.002296, 82.0], [113.023003, 828.0], [115.002197, 66.0], [117.017899, 166.0], [129.018005, 56.0], [130.802002, 41.0], [150.067505, 876.0], [163.0755, 704.0], [175.024094, 160.0], [275.202087, 336.0], [318.183899, 293.0], [319.190796, 999.0], [338.017487, 35.0], [425.331696, 37.0], [433.222687, 81.0], [495.223511, 939.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 303.157 Da; putative annotation: N/A; putative formula: C18H26NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338673", "EXTRACTSCAN": "17134", "SCANS": "17134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1090140000-04e1f909c37edab9532b"}, "peaks": [[56.072498, 13.0], [56.1385, 15.0], [57.0345, 12.0], [59.014, 14.0], [69.9786, 13.0], [73.029404, 28.0], [80.126999, 11.0], [80.916702, 16.0], [85.029602, 16.0], [114.0886, 12.0], [114.325897, 12.0], [115.040199, 12.0], [118.8228, 12.0], [139.053696, 11.0], [152.511002, 13.0], [152.558502, 11.0], [202.078705, 999.0], [203.082306, 139.0], [229.124802, 12.0], [235.862396, 12.0], [341.176605, 12.0], [342.074799, 21.0], [377.162506, 16.0], [385.202301, 24.0], [385.238586, 17.0], [419.900085, 14.0], [429.192291, 42.0], [429.229706, 28.0], [461.219604, 20.0], [461.25531, 54.0], [461.290985, 27.0], [473.176788, 22.0], [473.220093, 25.0], [487.873993, 12.0], [505.138611, 69.0], [505.169403, 19.0], [505.203491, 135.0], [505.244385, 292.0], [505.278503, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:1 (delta mass: 45.019 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D2_TS_E_Hilic_Neg:scan:4430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338674", "EXTRACTSCAN": "17135", "SCANS": "17135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0190060000-0a309bd7877161de9f7e"}, "peaks": [[110.893303, 10.0], [147.285995, 11.0], [147.294296, 15.0], [147.304001, 14.0], [147.313599, 38.0], [147.323807, 14.0], [147.333496, 14.0], [173.404694, 63.0], [281.247314, 999.0], [299.257812, 154.0], [306.278412, 14.0], [563.449097, 18.0], [563.503174, 812.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 206.0794 Da; putative annotation: N/A; putative formula: C8H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:QC1p:scan:898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338675", "EXTRACTSCAN": "17136", "SCANS": "17136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0914000000-fd4b1e74bea8977f0f17"}, "peaks": [[70.401001, 16.0], [83.012398, 39.0], [109.028503, 44.0], [125.014198, 11.0], [125.023102, 298.0], [135.044006, 351.0], [139.038696, 11.0], [149.023605, 62.0], [151.003006, 54.0], [152.956207, 11.0], [153.000107, 12.0], [153.018295, 999.0], [153.0755, 16.0], [154.022293, 34.0], [167.034103, 218.0], [177.018494, 14.0], [178.997604, 65.0], [195.029602, 18.0], [197.044907, 184.0], [252.089203, 10.0], [257.077209, 12.0], [270.831696, 11.0], [287.077209, 20.0], [297.098114, 253.0], [298.103088, 11.0], [315.072113, 181.0], [359.062103, 493.0], [359.100708, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 55.9896 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:1601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338676", "EXTRACTSCAN": "17137", "SCANS": "17137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9810000000-c4b455525735750aa0fa"}, "peaks": [[71.012199, 402.0], [72.991501, 999.0], [73.027901, 326.0], [75.007103, 57.0], [83.012604, 136.0], [83.250999, 51.0], [85.027901, 535.0], [87.007301, 132.0], [89.023102, 62.0], [95.012703, 80.0], [97.028397, 120.0], [99.007698, 197.0], [99.0438, 87.0], [101.023399, 136.0], [103.002296, 130.0], [110.871201, 51.0], [111.007698, 171.0], [113.022903, 383.0], [115.0028, 248.0], [115.332199, 62.0], [125.023499, 152.0], [127.002403, 129.0], [129.018005, 268.0], [131.034195, 238.0], [133.012299, 309.0], [141.018204, 111.0], [145.013596, 78.0], [148.039597, 84.0], [157.013596, 85.0], [159.029694, 141.0], [169.013794, 82.0], [175.023697, 71.0], [192.102203, 63.0], [249.024597, 703.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Jasminoside N (delta mass: 46.013 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_RA11_01_8473:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338677", "EXTRACTSCAN": "17138", "SCANS": "17138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900500000-2e952ef9bc8903202a70"}, "peaks": [[101.022903, 124.0], [113.021004, 28.0], [119.0336, 193.0], [125.024902, 36.0], [143.031998, 134.0], [149.043594, 31.0], [161.043701, 369.0], [161.084595, 41.0], [161.113495, 28.0], [167.121994, 50.0], [179.057693, 664.0], [221.067703, 148.0], [263.070312, 30.0], [477.235413, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338678", "EXTRACTSCAN": "17139", "SCANS": "17139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-5900000000-2986d7071bb0195afd82"}, "peaks": [[55.019199, 393.0], [57.0382, 33.0], [59.0158, 204.0], [71.014702, 112.0], [73.030502, 189.0], [83.014297, 40.0], [85.030403, 448.0], [87.045502, 165.0], [99.044197, 88.0], [111.010201, 535.0], [123.047699, 269.0], [125.0243, 469.0], [167.035904, 999.0], [185.047501, 631.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 412.2089 Da; putative annotation: N/A; putative formula: C26H28N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:5511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338679", "EXTRACTSCAN": "17140", "SCANS": "17140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-6609210000-96679f4ead7eecb432e1"}, "peaks": [[59.028, 12.0], [67.5578, 14.0], [71.014198, 97.0], [73.029701, 16.0], [75.009102, 77.0], [79.957603, 14.0], [83.634201, 12.0], [84.045601, 24.0], [85.0299, 520.0], [86.033302, 68.0], [87.009201, 78.0], [89.024696, 15.0], [95.014397, 194.0], [96.017502, 46.0], [96.960297, 38.0], [99.009201, 211.0], [100.012497, 35.0], [103.004204, 57.0], [113.025002, 795.0], [114.028297, 157.0], [115.004097, 47.0], [116.007301, 12.0], [117.019897, 68.0], [118.0233, 15.0], [121.692299, 13.0], [129.020004, 71.0], [157.014893, 16.0], [175.025604, 126.0], [175.0914, 13.0], [176.0289, 34.0], [187.798004, 13.0], [225.503906, 12.0], [278.136688, 95.0], [293.139801, 22.0], [324.087708, 24.0], [324.126312, 114.0], [325.094513, 15.0], [325.129486, 186.0], [340.024902, 13.0], [352.121307, 105.0], [353.125, 235.0], [354.132996, 40.0], [381.160797, 407.0], [382.164093, 999.0], [410.2005, 70.0], [411.203491, 297.0], [413.170013, 152.0], [587.238281, 288.0], [587.292114, 68.0], [587.330688, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 363.1172 Da; putative annotation: N/A; putative formula: C17H22N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_037:scan:1222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338680", "EXTRACTSCAN": "17141", "SCANS": "17141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c03-7920100000-075a0665077b85ac7e8d"}, "peaks": [[59.012901, 729.0], [71.012703, 642.0], [72.992302, 498.0], [89.023102, 372.0], [94.792801, 356.0], [101.023598, 749.0], [113.023003, 953.0], [117.0177, 401.0], [193.034698, 619.0], [197.496597, 318.0], [207.0495, 999.0], [488.748199, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 412.1522 Da; putative annotation: N/A; putative formula: C23H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C8_Hand_swab_Apple_Apple2:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338681", "EXTRACTSCAN": "17142", "SCANS": "17142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9010002000-13eabebe2ff86db0e41c"}, "peaks": [[52.231098, 15.0], [54.902699, 16.0], [58.005299, 65.0], [59.013199, 350.0], [65.196899, 15.0], [68.995399, 26.0], [71.013199, 334.0], [73.028702, 250.0], [81.034302, 77.0], [85.028801, 37.0], [89.0243, 327.0], [90.603203, 20.0], [99.0084, 926.0], [99.0448, 741.0], [101.0243, 114.0], [112.985802, 84.0], [131.035004, 41.0], [136.102997, 18.0], [136.696899, 22.0], [136.707504, 19.0], [191.055695, 36.0], [206.882202, 20.0], [211.076904, 448.0], [251.107697, 34.0], [290.645111, 23.0], [311.13031, 260.0], [325.342194, 21.0], [329.137909, 69.0], [543.169617, 24.0], [623.235413, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of p-Hydroxyphenyllactic acid (delta mass: 79.9564 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2546:scan:2573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338682", "EXTRACTSCAN": "17143", "SCANS": "17143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-1910000000-e9440fd96b3085d6a1c9"}, "peaks": [[72.994003, 93.0], [79.958, 32.0], [93.033997, 362.0], [107.051697, 37.0], [119.049698, 810.0], [135.043793, 484.0], [163.039795, 301.0], [181.0495, 999.0], [214.999603, 266.0], [261.007812, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-carboxylic acid (delta mass: 28.0311 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF90_NEG:scan:491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338683", "EXTRACTSCAN": "17144", "SCANS": "17144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-2900000000-ec8a7831dfdac85393a9"}, "peaks": [[51.9119, 130.0], [64.898598, 121.0], [70.3703, 124.0], [84.365501, 133.0], [90.649002, 133.0], [90.898399, 126.0], [98.4347, 135.0], [116.050003, 999.0], [116.841202, 136.0], [141.867203, 162.0], [142.064499, 145.0], [144.080704, 306.0], [144.458496, 134.0], [159.877502, 162.0], [160.039398, 352.0], [188.070297, 566.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 24.9944 Da; putative annotation: N/A; putative formula: C25H37N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_01:scan:4770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338684", "EXTRACTSCAN": "17145", "SCANS": "17145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-3900000000-d0891d64e7b98f79d634"}, "peaks": [[55.017899, 20.0], [57.033501, 332.0], [59.012699, 149.0], [61.987301, 36.0], [67.017799, 27.0], [70.028702, 20.0], [71.012802, 74.0], [72.008003, 251.0], [72.010101, 20.0], [72.991997, 36.0], [73.028603, 23.0], [74.023697, 53.0], [75.007698, 100.0], [83.012703, 73.0], [85.028503, 196.0], [86.023697, 20.0], [87.007698, 28.0], [88.002998, 65.0], [89.023399, 39.0], [92.024498, 16.0], [98.023697, 41.0], [99.007698, 197.0], [100.003098, 99.0], [100.986801, 28.0], [101.023399, 96.0], [102.0186, 999.0], [104.034302, 15.0], [105.018303, 21.0], [110.241302, 14.0], [111.007698, 103.0], [112.003197, 22.0], [112.039299, 15.0], [114.0186, 84.0], [116.034401, 66.0], [117.018402, 72.0], [118.013603, 397.0], [129.018402, 979.0], [130.013504, 144.0], [132.029404, 13.0], [142.013702, 43.0], [142.050003, 38.0], [144.044495, 17.0], [146.059998, 71.0], [147.029007, 724.0], [148.042999, 48.0], [160.024399, 38.0], [190.015793, 51.0], [190.035095, 152.0], [190.051804, 55.0], [190.098602, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 836.4054 Da; putative annotation: N/A; putative formula: C38H48N18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1015.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338685", "EXTRACTSCAN": "17146", "SCANS": "17146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m51-8910000001-53684ffc34373b3b3d3f"}, "peaks": [[59.0131, 999.0], [71.0131, 771.0], [85.0289, 600.0], [87.008598, 178.0], [89.024002, 719.0], [91.889603, 233.0], [100.567802, 161.0], [101.0242, 776.0], [110.5019, 183.0], [113.024399, 790.0], [119.035004, 424.0], [145.353806, 179.0], [161.045197, 267.0], [168.378494, 172.0], [179.056, 529.0], [188.162292, 216.0], [221.066895, 428.0], [271.108093, 182.0], [340.406403, 166.0], [402.748199, 208.0], [455.927399, 199.0], [995.443604, 674.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 768.163 Da; putative annotation: N/A; putative formula: C47H28O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096911_n:scan:132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338686", "EXTRACTSCAN": "17147", "SCANS": "17147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9401000000-7ed3d49b3f36cde6cce6"}, "peaks": [[51.341099, 37.0], [55.6441, 43.0], [59.012299, 120.0], [60.6754, 42.0], [71.012199, 146.0], [74.594498, 55.0], [79.359001, 49.0], [82.1614, 52.0], [82.5177, 44.0], [87.007401, 77.0], [89.022903, 262.0], [96.958702, 999.0], [97.028198, 69.0], [101.022903, 177.0], [113.023102, 141.0], [119.033798, 88.0], [120.314903, 52.0], [125.023804, 67.0], [137.364304, 48.0], [139.324097, 42.0], [143.033493, 106.0], [178.962204, 62.0], [179.055695, 219.0], [221.066895, 114.0], [222.419693, 54.0], [313.706696, 50.0], [324.01001, 54.0], [325.43399, 59.0], [383.118408, 127.0], [460.642395, 64.0], [628.010315, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 45.8656 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "134.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_9_T10_NEG:scan:4089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338687", "EXTRACTSCAN": "17148", "SCANS": "17148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9000000000-b2d193074532870ea50d"}, "peaks": [[58.004501, 98.0], [58.005001, 177.0], [58.005402, 249.0], [58.005798, 214.0], [58.006199, 128.0], [59.0121, 111.0], [59.012501, 268.0], [59.012901, 439.0], [59.013401, 516.0], [59.013802, 367.0], [59.014198, 198.0], [59.014702, 53.0], [71.012299, 150.0], [71.012901, 258.0], [71.013496, 335.0], [71.014, 261.0], [71.014603, 152.0], [72.991402, 103.0], [72.991997, 192.0], [72.992599, 276.0], [72.993202, 246.0], [72.993797, 151.0], [72.9944, 63.0], [85.028503, 58.0], [85.029198, 84.0], [85.029999, 74.0], [89.022301, 129.0], [89.023102, 281.0], [89.023903, 445.0], [89.024696, 467.0], [89.025497, 310.0], [89.026299, 156.0], [91.036903, 64.0], [91.037697, 230.0], [91.038597, 546.0], [91.039398, 888.0], [91.040199, 999.0], [91.041, 693.0], [91.041801, 368.0], [91.042702, 110.0], [99.9244, 56.0], [99.9254, 85.0], [99.9263, 83.0], [99.927299, 52.0], [134.891296, 97.0], [134.892807, 182.0], [134.894302, 261.0], [134.895798, 232.0], [134.897293, 142.0], [134.898804, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 98.0732 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338688", "EXTRACTSCAN": "17149", "SCANS": "17149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9540000000-6426a46a518c250455ea"}, "peaks": [[57.033501, 288.0], [59.012798, 348.0], [71.012703, 107.0], [72.991997, 53.0], [73.028397, 320.0], [75.007797, 78.0], [78.918098, 34.0], [83.049202, 65.0], [85.028503, 94.0], [87.007698, 999.0], [87.013901, 36.0], [87.044197, 47.0], [89.0233, 115.0], [97.028198, 35.0], [97.064796, 208.0], [99.043999, 100.0], [101.023499, 65.0], [109.0653, 48.0], [111.044098, 32.0], [113.059303, 93.0], [115.039001, 50.0], [125.059799, 218.0], [127.038902, 62.0], [127.0755, 57.0], [129.018097, 30.0], [129.054794, 117.0], [137.059799, 44.0], [143.070297, 612.0], [151.075699, 29.0], [153.054306, 36.0], [155.070999, 32.0], [157.049896, 34.0], [157.0867, 38.0], [159.065598, 52.0], [169.086502, 84.0], [171.065796, 34.0], [185.0811, 82.0], [187.096405, 49.0], [199.096695, 35.0], [213.0755, 44.0], [213.1129, 54.0], [215.0923, 78.0], [217.070602, 30.0], [224.628998, 48.0], [257.067688, 33.0], [257.103485, 79.0], [259.49231, 31.0], [275.077911, 66.0], [275.113586, 367.0], [275.150085, 701.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,3S,4S,5R,6R)-6-[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate (delta mass: 90.0828 Da; putative annotation: N/A; putative formula: C8H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:2238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338689", "EXTRACTSCAN": "17150", "SCANS": "17150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvx-6911120000-4355ba335d85841bc6f7"}, "peaks": [[57.033699, 19.0], [59.010399, 27.0], [59.013199, 434.0], [59.2262, 16.0], [60.034199, 17.0], [62.055302, 16.0], [68.635803, 16.0], [69.034401, 20.0], [71.013298, 243.0], [72.992996, 20.0], [73.0289, 29.0], [77.687401, 20.0], [83.013496, 69.0], [85.029099, 88.0], [85.180099, 19.0], [87.008003, 25.0], [89.0243, 54.0], [93.034401, 697.0], [95.013702, 33.0], [100.307999, 19.0], [101.024399, 177.0], [107.050102, 41.0], [108.021599, 25.0], [109.029602, 22.0], [113.0242, 76.0], [119.034302, 26.0], [121.029503, 266.0], [125.024399, 23.0], [133.029495, 337.0], [135.046097, 39.0], [137.024399, 509.0], [160.785797, 19.0], [161.024399, 999.0], [161.045303, 45.0], [169.769104, 20.0], [197.060699, 88.0], [227.071701, 329.0], [281.066315, 91.0], [297.785614, 21.0], [299.075287, 25.0], [311.945892, 22.0], [389.181702, 463.0], [412.554108, 23.0], [443.118896, 316.0], [551.213684, 676.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 132.3441 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.894000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:Her2-2:scan:3529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338690", "EXTRACTSCAN": "17151", "SCANS": "17151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0192000070-16ed839ca6238887a603"}, "peaks": [[146.046005, 93.0], [196.896103, 61.0], [203.0242, 58.0], [206.413895, 58.0], [223.678894, 68.0], [225.987106, 104.0], [234.008606, 50.0], [236.016006, 53.0], [238.181396, 54.0], [241.012299, 107.0], [245.113907, 68.0], [253.217606, 68.0], [272.082611, 60.0], [281.248901, 491.0], [282.252014, 113.0], [303.823792, 59.0], [311.484711, 58.0], [372.278015, 66.0], [374.429108, 57.0], [376.15799, 63.0], [417.242188, 116.0], [560.813171, 62.0], [579.294373, 84.0], [697.499512, 112.0], [745.557129, 63.0], [773.530518, 71.0], [809.128113, 65.0], [861.551819, 999.0], [922.719299, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 636.534 Da; putative annotation: N/A; putative formula: C40H76OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K3_neg1_BR1:scan:10735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338691", "EXTRACTSCAN": "17152", "SCANS": "17152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9650400030-6871fdd56394c0256bf6"}, "peaks": [[59.012402, 314.0], [60.015701, 66.0], [69.491898, 55.0], [69.851501, 117.0], [69.855598, 580.0], [70.055702, 57.0], [71.012299, 261.0], [89.022903, 706.0], [92.560699, 57.0], [97.267998, 75.0], [97.656303, 58.0], [101.023102, 353.0], [113.023003, 182.0], [119.0336, 472.0], [131.034195, 64.0], [140.755493, 72.0], [143.033905, 96.0], [144.295105, 58.0], [147.932999, 60.0], [160.827499, 68.0], [179.054794, 296.0], [180.058594, 71.0], [255.231903, 380.0], [264.176788, 58.0], [269.247406, 446.0], [281.248413, 354.0], [295.263214, 275.0], [352.268311, 65.0], [355.322693, 64.0], [385.537811, 57.0], [410.364594, 452.0], [411.367615, 541.0], [439.593201, 64.0], [595.949585, 66.0], [653.593201, 154.0], [728.524414, 94.0], [815.647522, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309402 Methoxytyrosine (delta mass: 72.0217 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:7321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338692", "EXTRACTSCAN": "17153", "SCANS": "17153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9720000000-d7a97af42faed232bcb9"}, "peaks": [[89.0271, 999.0], [94.030701, 644.0], [94.0373, 74.0], [108.049797, 59.0], [122.027, 608.0], [122.040001, 42.0], [122.061798, 126.0], [124.040497, 507.0], [210.077698, 220.0], [220.102997, 113.0], [282.111694, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 236.1417 Da; putative annotation: N/A; putative formula: C14H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338693", "EXTRACTSCAN": "17154", "SCANS": "17154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0201-9100100000-f5df95a65547a50e6c46"}, "peaks": [[50.0028, 14.0], [50.7472, 14.0], [55.017799, 83.0], [57.033798, 166.0], [59.013, 517.0], [61.987598, 497.0], [63.441399, 16.0], [63.991402, 31.0], [66.2696, 15.0], [68.992203, 17.0], [68.994904, 266.0], [71.013199, 738.0], [72.988998, 17.0], [72.992401, 343.0], [73.028702, 26.0], [74.024002, 20.0], [75.008102, 395.0], [75.062302, 17.0], [76.105103, 18.0], [76.848396, 19.0], [78.958298, 106.0], [79.956497, 112.0], [85.0243, 31.0], [85.028999, 626.0], [86.032204, 21.0], [87.0084, 156.0], [89.023804, 41.0], [92.081902, 70.0], [95.013199, 84.0], [96.954002, 28.0], [96.959801, 731.0], [96.969299, 74.0], [99.008202, 92.0], [112.9851, 108.0], [113.024498, 409.0], [114.902, 22.0], [115.076103, 40.0], [117.019096, 30.0], [157.013901, 35.0], [175.024399, 116.0], [179.1436, 72.0], [193.034393, 106.0], [253.144394, 236.0], [253.181702, 23.0], [254.1474, 28.0], [331.175293, 90.0], [429.174988, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 197.0768 Da; putative annotation: N/A; putative formula: C4H7N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338694", "EXTRACTSCAN": "17155", "SCANS": "17155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9501000000-b2e9bb43e756f6738271"}, "peaks": [[57.033401, 153.0], [57.358898, 99.0], [59.0126, 833.0], [65.102303, 130.0], [67.208, 107.0], [71.012299, 407.0], [72.991898, 166.0], [75.007301, 344.0], [76.641403, 126.0], [78.837303, 109.0], [85.028, 999.0], [86.031799, 154.0], [87.0075, 270.0], [89.022797, 156.0], [95.012299, 137.0], [96.015602, 129.0], [99.007202, 414.0], [109.254204, 128.0], [113.023003, 544.0], [114.0261, 203.0], [118.0606, 123.0], [124.006104, 197.0], [125.956299, 135.0], [129.818893, 119.0], [136.0495, 183.0], [183.063095, 120.0], [195.065704, 449.0], [196.069107, 680.0], [196.565994, 128.0], [319.703308, 147.0], [372.101288, 509.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 422.1199 Da; putative annotation: N/A; putative formula: C17H14N10O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC25:scan:400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338695", "EXTRACTSCAN": "17156", "SCANS": "17156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-5910240000-22019feb20407ddc7d1e"}, "peaks": [[55.5112, 15.0], [59.012299, 86.0], [59.143902, 15.0], [64.277901, 15.0], [64.797997, 34.0], [67.498802, 15.0], [71.012199, 161.0], [71.919403, 17.0], [72.357498, 15.0], [73.028, 237.0], [78.917503, 20.0], [79.052498, 15.0], [81.032997, 19.0], [83.012299, 178.0], [85.028297, 22.0], [89.022903, 123.0], [91.904602, 115.0], [95.012299, 26.0], [97.028099, 134.0], [101.023003, 501.0], [103.038803, 39.0], [113.0233, 131.0], [119.034103, 73.0], [125.023399, 32.0], [131.033905, 71.0], [134.773895, 20.0], [143.033997, 144.0], [145.003204, 19.0], [145.049393, 227.0], [161.044601, 783.0], [161.057495, 37.0], [179.055695, 98.0], [205.072205, 103.0], [221.068497, 66.0], [223.082108, 40.0], [230.238693, 18.0], [265.094086, 135.0], [299.832001, 19.0], [307.104492, 36.0], [315.22821, 22.0], [332.036285, 21.0], [385.136108, 75.0], [427.145386, 358.0], [469.158508, 102.0], [487.168304, 24.0], [563.955872, 23.0], [568.50708, 22.0], [583.095825, 22.0], [583.165894, 999.0], [583.258423, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 192.0994 Da; putative annotation: N/A; putative formula: C8H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338696", "EXTRACTSCAN": "17157", "SCANS": "17157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0496700000-89541200f3a48d5ee5f5"}, "peaks": [[61.991001, 111.0], [71.020401, 48.0], [156.978394, 83.0], [156.986298, 47.0], [168.980499, 135.0], [182.995407, 293.0], [186.996399, 103.0], [217.008102, 305.0], [228.996201, 85.0], [241.009796, 204.0], [259.021515, 515.0], [289.058289, 352.0], [301.024292, 98.0], [301.035797, 82.0], [313.098206, 50.0], [331.083008, 103.0], [361.0383, 268.0], [389.185608, 390.0], [413.16629, 115.0], [451.137085, 999.0], [451.166992, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 196.0729 Da; putative annotation: N/A; putative formula: C4H13N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338697", "EXTRACTSCAN": "17158", "SCANS": "17158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0970300000-b797ca29edf8d56916bb"}, "peaks": [[134.030396, 45.0], [134.039597, 179.0], [135.044403, 135.0], [149.058701, 412.0], [150.030106, 308.0], [151.044205, 95.0], [162.027695, 74.0], [162.054596, 74.0], [164.050705, 25.0], [165.055801, 534.0], [180.037399, 104.0], [190.0578, 80.0], [193.051407, 188.0], [195.065201, 162.0], [205.083496, 41.0], [206.043793, 250.0], [215.098099, 57.0], [245.117203, 91.0], [274.097412, 288.0], [285.045898, 65.0], [289.120605, 999.0], [289.149109, 99.0], [290.131195, 99.0], [322.206696, 35.0], [369.138, 148.0], [389.191803, 38.0], [439.196686, 850.0], [440.189911, 203.0], [587.250122, 187.0], [635.208801, 49.0], [635.398987, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 176.0835 Da; putative annotation: N/A; putative formula: C11H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_11:scan:641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338698", "EXTRACTSCAN": "17159", "SCANS": "17159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5968000000-2c62d17d2b68aac3ac36"}, "peaks": [[59.012699, 416.0], [61.987202, 17.0], [69.033501, 11.0], [71.012802, 104.0], [73.028397, 193.0], [85.028397, 87.0], [89.0233, 48.0], [97.028503, 61.0], [101.023399, 224.0], [103.039001, 51.0], [113.0233, 40.0], [114.935204, 45.0], [115.039101, 72.0], [127.039101, 14.0], [131.034103, 29.0], [133.049606, 14.0], [133.064804, 12.0], [135.007797, 79.0], [145.049698, 22.0], [153.018402, 15.0], [161.044693, 33.0], [162.925095, 10.0], [163.060394, 790.0], [199.006302, 20.0], [228.403503, 13.0], [241.072998, 23.0], [254.058304, 85.0], [274.881287, 22.0], [277.047913, 151.0], [279.123199, 19.0], [283.083588, 17.0], [293.043213, 23.0], [297.134094, 642.0], [321.080109, 21.0], [338.851898, 12.0], [339.089386, 40.0], [339.254089, 16.0], [356.830597, 13.0], [357.004913, 999.0], [357.156494, 217.0], [357.262512, 60.0], [357.301514, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 392.1023 Da; putative annotation: N/A; putative formula: C14H26N4OP2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_100RM_GW-9591-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run823:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338699", "EXTRACTSCAN": "17160", "SCANS": "17160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-4926070000-33bff64125673ba5a65f"}, "peaks": [[54.373199, 11.0], [59.013199, 113.0], [62.069801, 15.0], [69.4702, 12.0], [71.013397, 165.0], [86.905197, 12.0], [89.0243, 399.0], [101.024597, 99.0], [108.898399, 14.0], [113.024399, 110.0], [119.034897, 155.0], [123.045403, 42.0], [131.034897, 30.0], [143.034698, 44.0], [147.066299, 16.0], [160.052902, 182.0], [161.045593, 89.0], [175.076797, 36.0], [179.056198, 512.0], [204.042297, 48.0], [215.619705, 16.0], [219.066299, 256.0], [245.450394, 14.0], [296.10611, 96.0], [311.129395, 295.0], [320.030609, 14.0], [355.118805, 707.0], [535.182495, 90.0], [571.158508, 999.0], [571.358826, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYRINGIC ACID (delta mass: 506.2151 Da; putative annotation: N/A; putative formula: C26H34O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C8_Hand_swab_Apple_Apple2:scan:1573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338700", "EXTRACTSCAN": "17161", "SCANS": "17161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0900000000-760c1fce8a1e6cd36db1"}, "peaks": [[59.013199, 31.0], [71.0131, 46.0], [73.029099, 12.0], [83.013702, 17.0], [85.028702, 14.0], [87.008202, 11.0], [89.002602, 15.0], [95.013702, 12.0], [101.0242, 23.0], [106.0056, 19.0], [107.013802, 15.0], [109.029701, 16.0], [111.008499, 26.0], [112.986801, 12.0], [113.0242, 14.0], [121.029297, 415.0], [122.037102, 23.0], [123.008202, 41.0], [123.0457, 11.0], [124.017197, 13.0], [125.0242, 15.0], [127.003304, 30.0], [136.988495, 23.0], [137.024796, 46.0], [138.032898, 67.0], [139.004105, 28.0], [139.039902, 41.0], [147.045807, 12.0], [153.020706, 14.0], [153.055603, 560.0], [154.026596, 14.0], [165.056595, 54.0], [166.998901, 18.0], [168.006393, 21.0], [169.013901, 15.0], [179.070801, 14.0], [181.014496, 16.0], [182.023193, 134.0], [183.0289, 105.0], [197.046707, 999.0], [211.062195, 30.0], [225.041199, 57.0], [239.055099, 27.0], [285.06189, 42.0], [313.144409, 11.0], [346.142395, 14.0], [347.147705, 19.0], [361.166412, 63.0], [491.193695, 38.0], [703.252625, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 426.3493 Da; putative annotation: N/A; putative formula: C29H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.405000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096944_n:scan:2435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338701", "EXTRACTSCAN": "17162", "SCANS": "17162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-9510201000-fb29acff3d5957608439"}, "peaks": [[52.0322, 142.0], [54.395302, 163.0], [59.012299, 650.0], [62.4865, 152.0], [67.547897, 161.0], [70.689598, 166.0], [71.012199, 590.0], [75.007202, 629.0], [75.8442, 170.0], [76.043701, 176.0], [85.028099, 449.0], [87.007202, 239.0], [89.022797, 737.0], [101.0233, 349.0], [112.9841, 613.0], [113.0233, 408.0], [119.033501, 240.0], [128.198502, 233.0], [128.804993, 193.0], [133.339096, 193.0], [154.9823, 219.0], [189.179092, 202.0], [267.974609, 245.0], [293.213409, 320.0], [311.223114, 267.0], [425.342987, 999.0], [426.545197, 224.0], [520.267883, 216.0], [605.40802, 791.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 271.8578 Da; putative annotation: N/A; putative formula: O11S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.967000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338702", "EXTRACTSCAN": "17163", "SCANS": "17163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kor-8890000000-772362268b473da30ed6"}, "peaks": [[51.183399, 45.0], [52.439701, 41.0], [54.805302, 40.0], [59.012402, 93.0], [61.986801, 146.0], [71.012299, 98.0], [73.027802, 189.0], [78.957497, 600.0], [87.571602, 45.0], [89.022797, 196.0], [91.474297, 45.0], [94.923698, 89.0], [96.958397, 229.0], [96.967903, 233.0], [100.8172, 41.0], [101.022797, 325.0], [108.900497, 934.0], [113.023201, 83.0], [119.033302, 68.0], [126.903397, 46.0], [135.919907, 63.0], [136.011505, 42.0], [143.034393, 62.0], [161.044098, 403.0], [167.020401, 85.0], [179.055206, 86.0], [221.065598, 112.0], [234.845901, 190.0], [236.957001, 49.0], [248.732605, 51.0], [250.860397, 139.0], [252.856201, 672.0], [259.0242, 53.0], [268.937195, 66.0], [270.848114, 999.0], [334.8414, 55.0], [341.109406, 189.0], [445.397614, 55.0], [498.623993, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 330.1684 Da; putative annotation: N/A; putative formula: C19H27N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096898_n:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338703", "EXTRACTSCAN": "17164", "SCANS": "17164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-3903100000-9efe19602b221517bdcf"}, "peaks": [[59.012402, 670.0], [71.012299, 320.0], [72.9916, 30.0], [73.027901, 115.0], [85.027901, 100.0], [89.022903, 251.0], [96.9589, 134.0], [99.007202, 59.0], [101.022903, 287.0], [108.019997, 77.0], [113.022797, 171.0], [119.033501, 47.0], [123.043999, 160.0], [125.022797, 38.0], [131.033707, 103.0], [137.023407, 61.0], [138.968903, 30.0], [143.033905, 50.0], [149.044205, 99.0], [152.010498, 232.0], [153.054306, 43.0], [159.028793, 61.0], [161.044403, 278.0], [166.026596, 89.0], [167.033905, 999.0], [167.070206, 536.0], [181.049698, 149.0], [182.021103, 71.0], [182.057602, 80.0], [183.029007, 235.0], [191.055695, 32.0], [197.0448, 290.0], [197.081207, 186.0], [225.039902, 31.0], [269.047485, 40.0], [311.076385, 181.0], [321.063599, 28.0], [326.065613, 43.0], [327.072906, 216.0], [329.069794, 28.0], [331.176514, 666.0], [341.088287, 170.0], [347.078308, 39.0], [347.150787, 54.0], [381.087402, 50.0], [389.089691, 48.0], [441.10849, 143.0], [449.113586, 71.0], [463.218597, 638.0], [509.169403, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 322.1058 Da; putative annotation: N/A; putative formula: C19H19N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098376_n:scan:983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338704", "EXTRACTSCAN": "17165", "SCANS": "17165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-78a4b41457c0caec01c1"}, "peaks": [[57.0331, 247.0], [59.009701, 13.0], [59.012402, 218.0], [71.012398, 98.0], [73.028099, 93.0], [83.012299, 28.0], [85.027802, 18.0], [89.023003, 126.0], [97.027802, 11.0], [97.064301, 11.0], [99.0438, 180.0], [101.023003, 212.0], [113.022903, 83.0], [113.059196, 12.0], [119.0336, 51.0], [123.043999, 48.0], [125.022797, 42.0], [131.033798, 13.0], [141.054306, 16.0], [143.033401, 27.0], [149.044907, 18.0], [153.054001, 13.0], [161.031494, 17.0], [161.044495, 237.0], [161.057907, 14.0], [162.030899, 120.0], [175.096802, 46.0], [177.054794, 999.0], [179.055099, 76.0], [180.041504, 14.0], [195.065598, 46.0], [233.066696, 17.0], [253.107803, 95.0], [263.078094, 59.0], [323.098297, 61.0], [357.120087, 32.0], [399.1297, 21.0], [501.254913, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 116.0475 Da; putative annotation: 2,3-Dihydroxy-2-methylbutanoic acid; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-B-CC:scan:3791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338705", "EXTRACTSCAN": "17166", "SCANS": "17166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tb-9640000000-c452ed84456ce4ab31b0"}, "peaks": [[55.7145, 111.0], [58.004601, 151.0], [59.012199, 489.0], [71.012299, 742.0], [89.022903, 535.0], [91.202202, 144.0], [101.022903, 553.0], [115.038597, 206.0], [119.033798, 491.0], [133.049393, 283.0], [145.595596, 147.0], [295.104187, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 160.0373 Da; putative annotation: L-Gulono-1,4-lactone; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096985_n:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338706", "EXTRACTSCAN": "17167", "SCANS": "17167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9710000000-ba3862638d2845dac327"}, "peaks": [[50.023998, 74.0], [57.033001, 320.0], [59.009998, 93.0], [59.012402, 838.0], [61.987, 107.0], [71.012299, 791.0], [72.991699, 238.0], [73.028099, 217.0], [75.007202, 287.0], [78.957497, 692.0], [83.012299, 138.0], [85.028099, 768.0], [87.007301, 648.0], [89.023003, 418.0], [96.958702, 999.0], [96.968201, 491.0], [97.027901, 241.0], [99.0075, 221.0], [99.043701, 282.0], [101.023102, 755.0], [105.017799, 114.0], [111.0075, 105.0], [111.018799, 190.0], [113.023201, 978.0], [115.038597, 133.0], [117.017502, 97.0], [117.053902, 123.0], [119.033501, 233.0], [125.023003, 194.0], [126.9039, 212.0], [129.018005, 210.0], [131.033707, 184.0], [139.001907, 109.0], [141.017593, 114.0], [143.033905, 236.0], [161.0448, 867.0], [163.060104, 490.0], [167.020203, 589.0], [169.115494, 101.0], [179.054794, 134.0], [185.617493, 105.0], [189.055496, 205.0], [203.056396, 247.0], [211.000793, 635.0], [232.876602, 403.0], [254.857498, 337.0], [323.028595, 184.0], [323.076691, 109.0], [323.104095, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 326.1213 Da; putative annotation: Lactitol; putative formula: C12H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_A9_653:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338707", "EXTRACTSCAN": "17168", "SCANS": "17168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9821100000-c042a14dd460432d75ac"}, "peaks": [[54.289101, 137.0], [59.0131, 798.0], [59.748901, 155.0], [68.8545, 155.0], [71.013298, 485.0], [72.2342, 158.0], [76.041901, 151.0], [89.0242, 454.0], [101.024101, 488.0], [119.034897, 254.0], [129.207001, 194.0], [164.621597, 165.0], [168.591507, 166.0], [179.056, 999.0], [206.946701, 177.0], [221.066299, 577.0], [314.777313, 198.0], [349.690094, 202.0], [443.004791, 203.0], [452.6185, 173.0], [505.174408, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 678.3845 Da; putative annotation: N/A; putative formula: C35H58N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338708", "EXTRACTSCAN": "17169", "SCANS": "17169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7o-2910000000-88e9dd0bfa20e912cbcb"}, "peaks": [[59.012501, 94.0], [68.994598, 45.0], [71.012604, 292.0], [73.028198, 25.0], [76.042297, 17.0], [79.1558, 17.0], [85.028, 26.0], [87.007004, 18.0], [89.023102, 396.0], [90.837402, 18.0], [101.023201, 500.0], [101.029503, 38.0], [101.059303, 51.0], [112.984497, 187.0], [113.0233, 118.0], [116.873398, 19.0], [119.0336, 18.0], [131.033905, 669.0], [149.044495, 369.0], [191.055496, 999.0], [251.077301, 27.0], [253.2173, 35.0], [263.077087, 47.0], [281.087708, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 654.4327 Da; putative annotation: N/A; putative formula: C33H54N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.478000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338709", "EXTRACTSCAN": "17170", "SCANS": "17170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-4910000000-5d69e1eb9b1ac6c74362"}, "peaks": [[57.033199, 13.0], [58.004902, 21.0], [59.0126, 148.0], [71.012604, 218.0], [72.991798, 30.0], [75.007599, 12.0], [85.028297, 235.0], [87.007599, 11.0], [87.043999, 276.0], [89.023201, 311.0], [101.0233, 28.0], [101.0597, 999.0], [113.023399, 543.0], [113.060097, 21.0], [115.075401, 104.0], [125.059799, 62.0], [131.033997, 440.0], [143.070404, 170.0], [149.044601, 42.0], [155.070404, 28.0], [173.0811, 72.0], [233.102905, 64.0], [253.2173, 278.0], [333.157104, 11.0], [569.372375, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 722.4094 Da; putative annotation: N/A; putative formula: C49H58N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_19RF11832_NEG:scan:1743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338710", "EXTRACTSCAN": "17171", "SCANS": "17171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5922060070-b1a4f27fadd822ffbe0c"}, "peaks": [[62.959099, 40.0], [71.012398, 217.0], [87.007401, 120.0], [89.023102, 403.0], [94.8368, 31.0], [99.967003, 27.0], [101.023003, 301.0], [112.9842, 52.0], [113.023399, 141.0], [119.033699, 162.0], [125.023102, 121.0], [131.033798, 42.0], [143.033905, 101.0], [161.043594, 140.0], [179.054901, 233.0], [221.066299, 82.0], [235.082703, 91.0], [275.459412, 32.0], [295.264313, 175.0], [365.721313, 30.0], [379.125397, 95.0], [383.117889, 50.0], [397.135986, 137.0], [415.147308, 80.0], [520.218201, 33.0], [559.187927, 714.0], [577.200195, 181.0], [833.500427, 58.0], [855.459412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 201.0896 Da; putative annotation: N/A; putative formula: C11H11N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:1738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338711", "EXTRACTSCAN": "17172", "SCANS": "17172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0379410000-ba7eb67f253e25069482"}, "peaks": [[101.0233, 182.0], [109.028099, 209.0], [113.373299, 85.0], [118.0485, 130.0], [122.059799, 179.0], [137.801498, 85.0], [146.060699, 209.0], [172.044907, 100.0], [182.041306, 127.0], [186.076996, 76.0], [205.075104, 766.0], [206.097794, 145.0], [206.335999, 76.0], [226.967804, 139.0], [237.064102, 548.0], [237.446198, 76.0], [242.068604, 151.0], [253.049301, 154.0], [265.06131, 157.0], [273.130188, 79.0], [276.031799, 206.0], [294.892792, 91.0], [303.134888, 154.0], [313.118195, 176.0], [321.187805, 133.0], [326.119202, 154.0], [327.133698, 999.0], [328.13681, 384.0], [343.130798, 333.0], [345.145294, 397.0], [346.133911, 139.0], [346.581085, 76.0], [386.179199, 163.0], [390.178497, 151.0], [409.0495, 94.0], [410.135406, 76.0], [425.167511, 176.0], [451.058594, 76.0], [451.145111, 221.0], [452.185211, 124.0], [462.105408, 97.0], [467.217987, 76.0], [485.181793, 133.0], [485.266296, 103.0], [489.1492, 173.0], [498.190094, 166.0], [509.068298, 118.0], [510.190308, 227.0], [528.195129, 106.0], [528.263184, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 323.1108 Da; putative annotation: N/A; putative formula: C16H22NO2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:2763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338712", "EXTRACTSCAN": "17173", "SCANS": "17173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1190240000-ba3bc62591ffe131eccf"}, "peaks": [[58.355598, 26.0], [58.3596, 18.0], [59.014, 23.0], [60.636799, 13.0], [64.696098, 13.0], [73.0298, 47.0], [80.965202, 20.0], [87.008904, 29.0], [99.008698, 20.0], [99.045403, 21.0], [101.024597, 13.0], [103.228401, 13.0], [109.029297, 14.0], [111.009399, 13.0], [111.045303, 14.0], [126.905502, 15.0], [127.040298, 14.0], [129.019196, 13.0], [129.056198, 13.0], [137.060699, 26.0], [140.565796, 15.0], [151.076401, 14.0], [165.093399, 14.0], [175.075897, 18.0], [179.072296, 13.0], [202.0616, 21.0], [202.078705, 999.0], [203.082504, 112.0], [235.059998, 14.0], [237.075806, 15.0], [238.417999, 14.0], [329.175903, 17.0], [361.164307, 21.0], [373.163086, 15.0], [405.157898, 16.0], [405.1922, 23.0], [407.172211, 14.0], [417.155701, 20.0], [431.173706, 17.0], [449.183685, 49.0], [449.217896, 49.0], [481.171906, 20.0], [481.2099, 59.0], [481.247894, 37.0], [493.174988, 52.0], [493.207886, 28.0], [507.185608, 23.0], [525.158997, 40.0], [525.195129, 306.0], [525.231323, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 234.1998 Da; putative annotation: N/A; putative formula: C16H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C8:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338713", "EXTRACTSCAN": "17174", "SCANS": "17174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nvi-9804000000-2cd7030448192ab82099"}, "peaks": [[52.187099, 108.0], [59.013199, 455.0], [61.421299, 109.0], [68.083099, 100.0], [70.133003, 116.0], [71.013397, 593.0], [73.028999, 346.0], [74.385498, 115.0], [75.007896, 116.0], [77.137199, 139.0], [84.208702, 109.0], [85.029099, 162.0], [95.049896, 147.0], [97.3535, 127.0], [101.024399, 999.0], [113.024803, 447.0], [115.358902, 148.0], [149.098907, 147.0], [159.030197, 162.0], [161.0457, 636.0], [199.955307, 135.0], [314.282013, 149.0], [375.240387, 925.0], [392.607391, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of VANILLIC ACID (delta mass: 27.0212 Da; putative annotation: N/A; putative formula: HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:24_0_M_Control_YMS_B12_Neg:scan:2026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338714", "EXTRACTSCAN": "17175", "SCANS": "17175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fef-4900000000-954c08a7af7a89b01d55"}, "peaks": [[80.012604, 62.0], [81.044197, 375.0], [82.028198, 216.0], [82.039497, 142.0], [83.023598, 287.0], [85.039299, 62.0], [90.033501, 181.0], [91.028603, 999.0], [94.028297, 112.0], [95.023499, 86.0], [96.007401, 148.0], [97.039398, 135.0], [98.023399, 118.0], [98.034103, 55.0], [105.044403, 82.0], [106.039803, 69.0], [107.023697, 75.0], [108.044197, 206.0], [109.039299, 324.0], [110.023399, 115.0], [110.0345, 126.0], [121.039299, 277.0], [122.022903, 72.0], [122.034599, 79.0], [123.018799, 98.0], [123.054901, 600.0], [124.039001, 66.0], [124.050201, 190.0], [125.034302, 157.0], [125.045097, 53.0], [127.050102, 47.0], [133.039093, 49.0], [134.034103, 56.0], [135.018906, 49.0], [137.034393, 96.0], [139.050003, 47.0], [140.024307, 226.0], [149.034607, 105.0], [150.000595, 546.0], [151.050201, 81.0], [151.061005, 48.0], [152.034103, 314.0], [152.045502, 103.0], [154.027405, 183.0], [164.045303, 76.0], [167.034393, 486.0], [176.045593, 90.0], [193.990997, 160.0], [194.045502, 139.0], [194.080795, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 263.138 Da; putative annotation: N/A; putative formula: C12H25NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF41_NEG:scan:2627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338715", "EXTRACTSCAN": "17176", "SCANS": "17176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc9-2910000000-dfbbce5de8192993e86a"}, "peaks": [[68.991501, 108.0], [71.0131, 278.0], [76.745697, 109.0], [84.2146, 111.0], [89.023697, 925.0], [101.023697, 510.0], [112.463402, 116.0], [113.002602, 117.0], [113.023399, 461.0], [119.033798, 368.0], [119.789902, 117.0], [131.0345, 124.0], [138.459305, 118.0], [139.025101, 276.0], [143.0336, 234.0], [158.117599, 369.0], [161.044601, 171.0], [179.054901, 999.0], [180.065201, 426.0], [182.030594, 319.0], [202.046997, 295.0], [216.4944, 124.0], [262.068604, 218.0], [337.360809, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 264.1263 Da; putative annotation: N/A; putative formula: C17H16N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338716", "EXTRACTSCAN": "17177", "SCANS": "17177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-3910000000-0e2dd8e5989bc41ebfc5"}, "peaks": [[61.9869, 177.0], [71.008904, 57.0], [71.012604, 999.0], [72.991898, 141.0], [73.028198, 231.0], [78.957703, 72.0], [83.012398, 94.0], [85.028198, 675.0], [87.007599, 170.0], [89.023003, 445.0], [99.007301, 91.0], [100.903099, 159.0], [101.0233, 873.0], [103.919197, 423.0], [104.926903, 389.0], [109.028999, 48.0], [113.0233, 478.0], [115.919998, 376.0], [116.9272, 69.0], [119.033501, 216.0], [119.048698, 48.0], [125.023399, 49.0], [129.017899, 168.0], [131.070007, 146.0], [134.036102, 158.0], [145.028503, 721.0], [152.010101, 251.0], [152.082397, 144.0], [153.018097, 56.0], [153.090607, 222.0], [156.958099, 211.0], [161.044098, 206.0], [163.039093, 363.0], [165.040298, 49.0], [170.927597, 50.0], [172.924393, 298.0], [186.969803, 397.0], [187.096603, 159.0], [187.112106, 71.0], [193.0504, 426.0], [200.947693, 87.0], [203.106903, 52.0], [203.143097, 69.0], [205.123596, 312.0], [230.930206, 220.0], [248.956802, 157.0], [249.112198, 59.0], [255.233505, 70.0], [268.850708, 67.0], [305.010895, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 159.0894 Da; putative annotation: N/A; putative formula: C7H13NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338717", "EXTRACTSCAN": "17178", "SCANS": "17178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9400000000-5c31c76b51f296c042a4"}, "peaks": [[52.890499, 30.0], [53.155499, 34.0], [59.010899, 19.0], [59.013599, 999.0], [61.9883, 48.0], [71.013802, 166.0], [73.029297, 65.0], [77.5644, 23.0], [85.029503, 67.0], [101.0243, 94.0], [113.024498, 53.0], [135.706894, 29.0], [159.029297, 28.0], [161.030197, 38.0], [161.045395, 505.0], [188.055405, 46.0], [217.372604, 60.0], [235.577194, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-nitro-1H-indole-2-carboxylate (delta mass: 30.0188 Da; putative annotation: N/A; putative formula: H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-07212018-1:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338718", "EXTRACTSCAN": "17179", "SCANS": "17179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2490000000-21508c2b4646061b95e5"}, "peaks": [[78.960403, 33.0], [79.711098, 33.0], [79.959602, 369.0], [80.968803, 76.0], [83.026901, 33.0], [83.164597, 33.0], [95.0224, 33.0], [106.9813, 76.0], [108.1511, 33.0], [111.055199, 33.0], [112.564301, 33.0], [112.903, 33.0], [113.8666, 33.0], [119.055099, 33.0], [119.987297, 33.0], [124.014702, 33.0], [128.031906, 33.0], [132.353394, 33.0], [134.527206, 33.0], [136.004807, 33.0], [136.444702, 33.0], [138.106995, 33.0], [141.065704, 33.0], [142.070206, 33.0], [150.035004, 33.0], [152.031799, 33.0], [164.044098, 33.0], [168.731094, 33.0], [191.051102, 109.0], [204.905396, 33.0], [217.022095, 33.0], [219.048203, 999.0], [219.326202, 33.0], [220.050095, 109.0], [220.389496, 33.0], [221.657196, 33.0], [222.195496, 33.0], [222.492294, 33.0], [222.814606, 33.0], [223.166702, 33.0], [224.129303, 33.0], [224.2435, 33.0], [224.725693, 33.0], [225.0009, 33.0], [225.308105, 33.0], [227.798294, 33.0], [230.857498, 33.0], [236.188004, 33.0], [242.9086, 33.0], [249.065796, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 338.1215 Da; putative annotation: N/A; putative formula: C13H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250MLNEG:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338719", "EXTRACTSCAN": "17180", "SCANS": "17180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-6903010000-b71e249e5ba5a87d58d6"}, "peaks": [[59.012901, 348.0], [71.012901, 417.0], [85.028603, 163.0], [89.0233, 394.0], [101.023399, 368.0], [113.023598, 999.0], [125.0243, 149.0], [155.890701, 137.0], [193.071899, 202.0], [303.142792, 390.0], [355.123505, 353.0], [517.179321, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 144.0446 Da; putative annotation: N/A; putative formula: C5H9N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:3628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338720", "EXTRACTSCAN": "17181", "SCANS": "17181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-6900000000-80068a22e82b96e2d2c0"}, "peaks": [[59.012901, 211.0], [59.013401, 218.0], [59.013802, 159.0], [71.012398, 338.0], [71.013, 634.0], [71.013603, 884.0], [71.014198, 728.0], [71.014702, 424.0], [72.991302, 304.0], [72.991898, 649.0], [72.992401, 999.0], [72.992996, 936.0], [72.993599, 579.0], [72.994202, 253.0], [85.028503, 232.0], [85.029198, 296.0], [85.029999, 266.0], [85.030701, 166.0], [96.959801, 223.0], [96.960701, 227.0], [96.961601, 157.0], [111.0168, 172.0], [111.017998, 456.0], [111.019096, 767.0], [111.020203, 873.0], [111.021301, 604.0], [111.0224, 318.0], [113.022003, 279.0], [113.023102, 581.0], [113.0243, 895.0], [113.025398, 861.0], [113.026604, 535.0], [113.027702, 229.0], [114.026604, 172.0], [114.027702, 196.0], [114.0289, 156.0], [131.034302, 156.0], [131.035797, 156.0], [193.028702, 182.0], [193.031204, 386.0], [193.033798, 604.0], [193.036301, 602.0], [193.038895, 385.0], [193.041397, 176.0], [194.034698, 310.0], [194.037292, 528.0], [194.039902, 609.0], [194.042404, 417.0], [194.044998, 211.0], [326.326294, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 278.1518 Da; putative annotation: N/A; putative formula: C16H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:5105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338721", "EXTRACTSCAN": "17182", "SCANS": "17182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9410000000-8515f25eee1ebcb6f348"}, "peaks": [[51.827801, 140.0], [58.382599, 151.0], [58.988701, 147.0], [59.012798, 634.0], [67.342499, 141.0], [70.364998, 144.0], [71.012802, 283.0], [75.216599, 141.0], [81.642601, 139.0], [84.7901, 134.0], [84.982498, 132.0], [89.0233, 999.0], [95.473, 212.0], [101.0233, 332.0], [111.2052, 182.0], [115.097603, 137.0], [119.034302, 299.0], [131.033905, 169.0], [142.464096, 148.0], [143.095596, 181.0], [173.152695, 146.0], [179.055603, 203.0], [262.358398, 150.0], [265.696808, 155.0], [283.917999, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 6.3711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S013:scan:3436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338722", "EXTRACTSCAN": "17183", "SCANS": "17183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0639000000-5e0a9ee8ba11140b0825"}, "peaks": [[100.078499, 31.0], [101.0242, 16.0], [102.056099, 240.0], [113.025299, 98.0], [119.0401, 17.0], [124.0392, 26.0], [128.073898, 35.0], [142.053299, 37.0], [144.067902, 395.0], [145.051895, 19.0], [147.066696, 56.0], [154.062805, 114.0], [161.048599, 39.0], [168.037994, 40.0], [170.0439, 40.0], [172.0625, 20.0], [173.065598, 183.0], [177.073395, 82.0], [178.050507, 41.0], [192.981796, 86.0], [205.072601, 385.0], [226.073105, 46.0], [253.089798, 147.0], [256.099792, 148.0], [283.096985, 78.0], [297.066711, 27.0], [303.087494, 40.0], [307.043793, 54.0], [311.123108, 999.0], [312.105804, 55.0], [312.1203, 165.0], [313.058502, 136.0], [313.069794, 27.0], [313.1297, 205.0], [314.06839, 27.0], [314.114685, 109.0], [315.060699, 27.0], [316.062012, 165.0], [316.122314, 82.0], [317.134888, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dimethoxybenzoic acid (delta mass: 214.0629 Da; putative annotation: N/A; putative formula: C13H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:2404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338723", "EXTRACTSCAN": "17184", "SCANS": "17184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0910000000-7ef256cc67b508504dd2"}, "peaks": [[54.296299, 14.0], [55.402199, 17.0], [56.854099, 17.0], [58.383099, 17.0], [67.671799, 17.0], [81.716103, 15.0], [86.511398, 17.0], [97.568901, 16.0], [102.947098, 86.0], [107.048897, 98.0], [109.028198, 52.0], [112.984299, 23.0], [122.027702, 34.0], [122.036003, 455.0], [125.023201, 26.0], [135.0439, 366.0], [137.059601, 994.0], [146.937393, 229.0], [151.038696, 34.0], [164.728897, 19.0], [166.054306, 18.0], [171.044403, 39.0], [172.050095, 20.0], [172.942001, 19.0], [174.954895, 30.0], [180.041504, 94.0], [181.049698, 999.0], [181.114197, 22.0], [185.060196, 25.0], [185.408203, 19.0], [190.927597, 205.0], [192.900696, 17.0], [193.891205, 18.0], [213.055206, 291.0], [214.063095, 319.0], [231.066101, 44.0], [244.077194, 18.0], [319.096802, 52.0], [321.075592, 24.0], [333.114197, 23.0], [351.124512, 93.0], [395.113495, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 1070.5661 Da; putative annotation: N/A; putative formula: C52H74N14O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1219.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:2733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338724", "EXTRACTSCAN": "17185", "SCANS": "17185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9710000000-773dab854c26bcb5d272"}, "peaks": [[51.826302, 128.0], [55.1884, 162.0], [57.191299, 131.0], [59.012199, 999.0], [71.012398, 747.0], [74.503799, 149.0], [76.298401, 149.0], [83.012703, 171.0], [85.028099, 359.0], [85.8088, 170.0], [87.007103, 275.0], [89.023102, 269.0], [95.012199, 182.0], [101.023102, 639.0], [112.9842, 283.0], [113.023102, 612.0], [115.038498, 344.0], [131.033493, 572.0], [143.033997, 464.0], [148.181198, 162.0], [163.060104, 259.0], [205.071503, 675.0], [247.910995, 192.0], [572.629395, 186.0], [712.297913, 202.0], [1037.491211, 186.0], [1145.629517, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 409.3208 Da; putative annotation: N/A; putative formula: C25H39N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097072_n:scan:1974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338725", "EXTRACTSCAN": "17186", "SCANS": "17186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9301000000-ca8d45292bc8226a4c82"}, "peaks": [[58.891998, 177.0], [59.012299, 733.0], [62.1744, 172.0], [63.767502, 140.0], [65.0382, 147.0], [65.106598, 159.0], [67.549301, 149.0], [71.012199, 749.0], [78.068298, 153.0], [80.7127, 158.0], [89.022903, 999.0], [91.3638, 151.0], [101.023003, 616.0], [112.984001, 400.0], [119.033501, 224.0], [125.096397, 185.0], [147.850601, 190.0], [265.286194, 194.0], [300.833588, 184.0], [316.804688, 180.0], [331.258392, 151.0], [397.524292, 170.0], [408.315491, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 40.0 eV (delta mass: 394.0485 Da; putative annotation: N/A; putative formula: C25H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098413_n:scan:1140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338726", "EXTRACTSCAN": "17187", "SCANS": "17187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-7930000000-afe423afcb124ef449a8"}, "peaks": [[59.012299, 751.0], [66.114403, 287.0], [66.334, 257.0], [69.033096, 224.0], [69.834503, 254.0], [71.012299, 466.0], [72.5662, 226.0], [72.6278, 227.0], [73.028, 356.0], [74.859497, 218.0], [87.043701, 550.0], [87.300697, 293.0], [89.022903, 574.0], [93.471802, 239.0], [99.0438, 500.0], [101.022903, 733.0], [101.059502, 365.0], [113.023499, 287.0], [125.022903, 483.0], [137.023499, 593.0], [137.673401, 317.0], [145.085297, 464.0], [151.038696, 367.0], [161.132401, 491.0], [163.060699, 325.0], [165.054596, 693.0], [174.955795, 356.0], [181.049698, 925.0], [195.067307, 361.0], [205.123398, 367.0], [219.134293, 286.0], [229.049805, 306.0], [271.025604, 999.0], [287.057098, 450.0], [394.066803, 474.0], [448.29361, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 162.0447 Da; putative annotation: N/A; putative formula: C6H11O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-49_NEG:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338727", "EXTRACTSCAN": "17188", "SCANS": "17188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0921000000-545fea17fa044202cc16"}, "peaks": [[86.842201, 27.0], [100.885201, 23.0], [113.024803, 142.0], [113.8172, 25.0], [129.019104, 39.0], [130.100494, 25.0], [131.0354, 169.0], [143.695801, 24.0], [147.247498, 27.0], [157.014206, 45.0], [175.024994, 999.0], [178.973404, 28.0], [193.035202, 115.0], [235.045105, 41.0], [240.136795, 25.0], [265.054504, 180.0], [273.569489, 23.0], [295.065704, 164.0], [310.860199, 24.0], [311.654297, 26.0], [337.077789, 147.0], [337.114807, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 666.438 Da; putative annotation: N/A; putative formula: C34H66O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.484000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:4714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338728", "EXTRACTSCAN": "17189", "SCANS": "17189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx0-7900002500-d849f0b0e091964606a9"}, "peaks": [[57.974098, 60.0], [58.019402, 35.0], [59.012402, 71.0], [60.688301, 30.0], [71.012398, 385.0], [73.028099, 57.0], [86.834, 35.0], [89.022903, 311.0], [92.659698, 230.0], [99.007401, 59.0], [101.023102, 544.0], [113.023399, 300.0], [119.033798, 85.0], [125.022598, 54.0], [127.369904, 36.0], [143.034393, 65.0], [159.0289, 55.0], [161.044601, 394.0], [171.453705, 37.0], [179.055801, 45.0], [224.591995, 35.0], [237.530197, 35.0], [289.419891, 45.0], [291.137085, 43.0], [329.280609, 36.0], [374.596985, 38.0], [397.674011, 43.0], [411.514587, 37.0], [450.110291, 41.0], [503.2276, 40.0], [619.423401, 498.0], [781.477417, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:1135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338729", "EXTRACTSCAN": "17190", "SCANS": "17190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-0490000000-5d8ec824781f9c08d7cd"}, "peaks": [[59.0131, 11.0], [79.956703, 17.0], [80.964203, 30.0], [111.019302, 10.0], [131.049393, 11.0], [133.064896, 10.0], [149.059906, 23.0], [159.044296, 34.0], [161.060104, 20.0], [163.039703, 11.0], [173.059906, 10.0], [175.039001, 31.0], [175.075806, 35.0], [177.054993, 33.0], [185.060394, 889.0], [185.098297, 13.0], [187.0401, 11.0], [188.046906, 10.0], [189.019104, 13.0], [191.070496, 20.0], [202.9841, 88.0], [203.0327, 20.0], [203.068893, 102.0], [203.107803, 27.0], [204.102295, 30.0], [205.049805, 40.0], [219.224106, 19.0], [229.050598, 999.0], [229.083298, 13.0], [229.0914, 18.0], [232.086304, 47.0], [246.976593, 21.0], [247.026901, 68.0], [247.061493, 646.0], [247.105194, 76.0], [247.136505, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dilinoleoyl-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 154.008 Da; putative annotation: N/A; putative formula: C7H6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:14796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338730", "EXTRACTSCAN": "17191", "SCANS": "17191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-5930100000-8e914b20d74f16584186"}, "peaks": [[55.661499, 18.0], [78.9589, 746.0], [96.969498, 54.0], [152.996307, 999.0], [171.007004, 375.0], [178.280594, 19.0], [279.234985, 592.0], [385.614807, 20.0], [415.229309, 84.0], [422.153015, 21.0], [433.241211, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 354.0947 Da; putative annotation: N/A; putative formula: C16H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:1554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338731", "EXTRACTSCAN": "17192", "SCANS": "17192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-5902000000-bdd7b59e0e9edf27fc45"}, "peaks": [[55.018101, 50.0], [58.005402, 76.0], [59.013199, 481.0], [67.018303, 65.0], [69.033997, 240.0], [71.013397, 822.0], [72.992599, 159.0], [73.028999, 209.0], [78.918503, 118.0], [79.018501, 55.0], [81.034103, 76.0], [83.013603, 87.0], [85.029198, 389.0], [87.008598, 89.0], [89.024101, 330.0], [95.013802, 286.0], [97.029297, 263.0], [101.024399, 508.0], [103.0401, 387.0], [107.014, 312.0], [108.021698, 156.0], [109.029297, 161.0], [111.008904, 168.0], [113.024498, 56.0], [119.035004, 217.0], [123.008598, 275.0], [123.045303, 69.0], [125.024399, 702.0], [135.008804, 999.0], [136.016296, 83.0], [137.024597, 52.0], [145.050705, 91.0], [152.0112, 131.0], [159.0457, 70.0], [160.053207, 74.0], [163.061203, 664.0], [166.026993, 67.0], [167.034897, 504.0], [172.052902, 66.0], [173.060593, 319.0], [217.050201, 124.0], [231.065598, 77.0], [247.082794, 127.0], [281.079987, 52.0], [307.103912, 502.0], [355.120087, 136.0], [373.128906, 971.0], [443.119904, 281.0], [475.144897, 101.0], [535.183289, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 145.9226 Da; putative annotation: N/A; putative formula: C3H-1O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301321_JF_TARA_TREC_SPE_DOM_005_Z00_PPL_1_Neg:scan:5306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338732", "EXTRACTSCAN": "17193", "SCANS": "17193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-53a4c537b94d81bc2907"}, "peaks": [[78.917603, 11.0], [79.9562, 18.0], [80.964104, 19.0], [96.959, 28.0], [143.900894, 10.0], [174.9543, 10.0], [183.0121, 48.0], [225.065201, 14.0], [325.184814, 999.0], [325.278687, 11.0], [471.287598, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro caffeic acid 3-O-sulfate (delta mass: 196.4926 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S021:scan:8350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338733", "EXTRACTSCAN": "17194", "SCANS": "17194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx9-0980500000-b834535211def78b1566"}, "peaks": [[108.022697, 11.0], [111.048599, 55.0], [119.051598, 68.0], [121.030296, 17.0], [122.0382, 46.0], [124.023804, 12.0], [125.025597, 23.0], [126.044197, 12.0], [135.045197, 162.0], [136.050201, 37.0], [137.061798, 400.0], [147.059692, 13.0], [152.070999, 178.0], [155.008499, 52.0], [165.074005, 81.0], [178.087006, 14.0], [179.0354, 76.0], [179.046204, 56.0], [181.051697, 599.0], [182.028503, 196.0], [182.062302, 84.0], [191.002701, 64.0], [193.031494, 43.0], [218.997299, 92.0], [225.057297, 125.0], [232.030304, 260.0], [253.0457, 99.0], [258.992188, 101.0], [259.13031, 50.0], [261.006714, 999.0], [262.01181, 85.0], [263.003601, 75.0], [271.056793, 162.0], [271.076202, 17.0], [275.074585, 26.0], [311.999115, 37.0], [373.073608, 80.0], [416.118408, 32.0], [451.054413, 155.0], [453.10379, 89.0], [453.181885, 89.0], [454.090088, 596.0], [454.114807, 66.0], [455.074188, 67.0], [455.098297, 133.0], [456.15979, 22.0], [457.095703, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 346.949 Da; putative annotation: N/A; putative formula: C5HN9O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 50 eV:scan:1110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338734", "EXTRACTSCAN": "17195", "SCANS": "17195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0900000000-bb2a51cdb802cc7e1afd"}, "peaks": [[71.011803, 27.0], [75.007896, 26.0], [79.956902, 36.0], [81.0336, 26.0], [85.028999, 65.0], [87.008102, 30.0], [96.838402, 30.0], [101.023697, 18.0], [110.036697, 30.0], [122.0606, 28.0], [123.043404, 213.0], [124.005997, 54.0], [124.047501, 40.0], [125.869598, 27.0], [133.064896, 215.0], [134.067505, 18.0], [134.081497, 21.0], [135.043396, 88.0], [136.037292, 40.0], [137.022797, 148.0], [138.028305, 28.0], [151.076401, 29.0], [152.070602, 30.0], [159.047302, 25.0], [160.841705, 38.0], [161.020294, 23.0], [162.837997, 41.0], [166.865402, 41.0], [166.910004, 31.0], [167.056, 24.0], [168.861496, 43.0], [171.060196, 28.0], [174.068695, 37.0], [174.182404, 19.0], [177.054596, 57.0], [178.053299, 999.0], [179.055099, 39.0], [180.028702, 425.0], [181.016098, 26.0], [184.875504, 30.0], [186.874405, 22.0], [188.9319, 20.0], [195.050995, 303.0], [197.071304, 26.0], [211.983002, 25.0], [215.045303, 34.0], [234.966705, 85.0], [280.004089, 22.0], [448.256897, 43.0], [506.414612, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 102.032 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096928_n:scan:701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338735", "EXTRACTSCAN": "17196", "SCANS": "17196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-1890000000-d913e63a2b636ffc8a82"}, "peaks": [[59.012501, 163.0], [71.012299, 59.0], [72.991699, 19.0], [75.128403, 15.0], [84.838997, 15.0], [85.681999, 17.0], [87.007202, 15.0], [87.043701, 22.0], [89.022797, 44.0], [97.027802, 19.0], [101.022903, 68.0], [101.172302, 14.0], [105.018204, 22.0], [109.028397, 21.0], [121.028297, 36.0], [123.007698, 23.0], [123.080902, 15.0], [125.059303, 24.0], [125.994698, 18.0], [137.023499, 110.0], [137.994797, 23.0], [138.030899, 65.0], [139.002304, 35.0], [139.039307, 28.0], [153.055298, 136.0], [166.998001, 37.0], [175.301407, 19.0], [180.042404, 48.0], [180.915497, 14.0], [181.013306, 244.0], [181.049606, 19.0], [182.021301, 333.0], [183.029007, 100.0], [187.133194, 26.0], [195.029205, 27.0], [195.065201, 29.0], [196.037292, 214.0], [197.044998, 664.0], [211.060593, 70.0], [224.032501, 250.0], [225.040207, 123.0], [231.123596, 131.0], [235.060699, 17.0], [239.056198, 999.0], [251.005295, 15.0], [255.0513, 54.0], [284.054688, 181.0], [299.077789, 703.0], [299.1091, 30.0], [299.149597, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:3641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338736", "EXTRACTSCAN": "17197", "SCANS": "17197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rf-9700000000-b8225dd3b5ceca5f4beb"}, "peaks": [[51.887001, 121.0], [55.0798, 125.0], [59.0131, 465.0], [63.0103, 142.0], [74.394203, 135.0], [77.502197, 156.0], [83.049896, 156.0], [83.911598, 121.0], [84.045197, 262.0], [85.472702, 179.0], [90.156502, 135.0], [93.034401, 999.0], [100.0606, 155.0], [111.019997, 153.0], [111.045197, 437.0], [114.427002, 170.0], [137.024307, 476.0], [139.335693, 172.0], [150.831604, 167.0], [155.034897, 268.0], [166.066101, 165.0], [173.045105, 162.0], [189.981094, 161.0], [202.895203, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 217.0146 Da; putative annotation: N/A; putative formula: C8H12NPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:1152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338737", "EXTRACTSCAN": "17198", "SCANS": "17198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-92dbbf65f5b637c409ad"}, "peaks": [[134.061401, 195.0], [178.051193, 999.0], [179.055099, 26.0], [234.009094, 30.0], [243.009201, 10.0], [351.067413, 20.0], [395.056488, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Heptadecanoyl-D-erythro-Sphingosine (delta mass: 104.0505 Da; putative annotation: N/A; putative formula: C3H9N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "654.571000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_02_NEG_MIX_Lip_01:scan:3815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338738", "EXTRACTSCAN": "17199", "SCANS": "17199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr6-0191040000-b9e6d84ef4deb524f13c"}, "peaks": [[102.956596, 91.0], [103.041702, 181.0], [237.217606, 273.0], [237.233795, 82.0], [251.235794, 170.0], [251.253906, 57.0], [268.263092, 305.0], [269.245514, 132.0], [294.28479, 999.0], [310.268402, 360.0], [518.494995, 102.0], [520.509705, 303.0], [520.525574, 80.0], [550.518005, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 57.9546 Da; putative annotation: N/A; putative formula: CO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.515000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_31_NEG_fotoquimica_escuro_controle3_0min:scan:4049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338739", "EXTRACTSCAN": "17200", "SCANS": "17200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090200300-901884d401b4df120f15"}, "peaks": [[140.015305, 10.0], [196.042603, 14.0], [280.358887, 14.0], [280.378815, 16.0], [281.250305, 999.0], [339.212708, 31.0], [403.272888, 10.0], [446.306793, 134.0], [464.31311, 165.0], [708.500916, 27.0], [728.562378, 292.0], [786.476501, 13.0], [786.515625, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 57.959 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B6:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338740", "EXTRACTSCAN": "17201", "SCANS": "17201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9110000000-b61d446930efe93f0cd4"}, "peaks": [[78.959, 545.0], [96.969597, 999.0], [124.007401, 34.0], [138.980499, 52.0], [154.928101, 12.0], [160.962402, 90.0], [190.973099, 16.0], [199.001495, 17.0], [220.982101, 11.0], [259.022095, 204.0], [316.980713, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 220.0574 Da; putative annotation: N/A; putative formula: C12H14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:5701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338741", "EXTRACTSCAN": "17202", "SCANS": "17202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1922100000-e61abfb07ecea0c565b9"}, "peaks": [[59.011002, 109.0], [61.7994, 47.0], [61.984001, 55.0], [64.864799, 47.0], [71.010803, 55.0], [73.028801, 55.0], [89.025002, 55.0], [101.0187, 273.0], [103.969498, 47.0], [113.021698, 109.0], [115.0326, 55.0], [119.031097, 109.0], [121.009499, 47.0], [123.001198, 47.0], [141.012604, 55.0], [143.035904, 109.0], [145.088806, 47.0], [149.039307, 47.0], [157.014999, 47.0], [161.036301, 999.0], [161.753998, 47.0], [165.173401, 47.0], [172.951904, 47.0], [173.086899, 47.0], [179.052307, 427.0], [185.053802, 47.0], [199.065002, 47.0], [221.066605, 219.0], [248.961594, 109.0], [263.080109, 164.0], [281.078308, 219.0], [314.963196, 55.0], [323.096313, 109.0], [337.898804, 109.0], [340.038605, 55.0], [341.109802, 273.0], [392.933899, 55.0], [401.017792, 47.0], [434.824188, 55.0], [471.9534, 55.0], [479.066406, 55.0], [483.147797, 55.0], [489.355194, 47.0], [498.240112, 47.0], [499.081207, 47.0], [499.288391, 47.0], [536.231079, 47.0], [540.908081, 47.0], [560.887207, 55.0], [561.236694, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 372.1215 Da; putative annotation: N/A; putative formula: C12H26N2O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H6:scan:812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338742", "EXTRACTSCAN": "17203", "SCANS": "17203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9406100000-c81001c9b28d0a90892c"}, "peaks": [[59.013302, 999.0], [60.595402, 220.0], [62.112701, 275.0], [69.651497, 207.0], [71.013496, 579.0], [75.326401, 226.0], [89.024399, 884.0], [91.7565, 227.0], [101.024597, 610.0], [119.035004, 438.0], [124.365997, 264.0], [184.152802, 244.0], [195.371201, 236.0], [245.148804, 236.0], [325.074005, 323.0], [325.109802, 604.0], [341.066406, 347.0], [356.089813, 423.0], [371.115692, 949.0], [443.552612, 277.0], [475.426392, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oleuropein (delta mass: 378.1317 Da; putative annotation: N/A; putative formula: C14H19N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338743", "EXTRACTSCAN": "17204", "SCANS": "17204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-4922010000-bb5f8bbf5d62fca293b7"}, "peaks": [[67.0177, 63.0], [68.996902, 131.0], [69.033096, 157.0], [69.478203, 24.0], [71.012604, 180.0], [71.692398, 25.0], [76.219498, 25.0], [85.027901, 53.0], [89.023201, 191.0], [95.012299, 46.0], [95.049004, 999.0], [101.023201, 468.0], [105.173203, 27.0], [111.007599, 656.0], [113.0233, 178.0], [119.033798, 80.0], [121.028397, 219.0], [123.0438, 50.0], [127.038902, 212.0], [127.6119, 30.0], [139.002594, 417.0], [139.039001, 581.0], [140.848007, 26.0], [143.034195, 37.0], [147.044601, 118.0], [149.023499, 619.0], [153.054306, 54.0], [165.054794, 62.0], [171.0289, 50.0], [174.940002, 31.0], [179.055801, 39.0], [179.070801, 31.0], [180.975906, 27.0], [191.034607, 103.0], [195.067505, 38.0], [197.082794, 27.0], [209.045303, 45.0], [223.060806, 91.0], [238.124695, 30.0], [259.140015, 26.0], [275.056702, 335.0], [275.092804, 729.0], [307.082611, 763.0], [327.089111, 101.0], [333.226715, 30.0], [345.099701, 42.0], [377.124695, 456.0], [403.125793, 54.0], [539.177917, 845.0], [692.835876, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 120.0567 Da; putative annotation: N/A; putative formula: C2H9N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338744", "EXTRACTSCAN": "17205", "SCANS": "17205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-9620000000-0141852e9295a531869f"}, "peaks": [[59.0182, 651.0], [71.014503, 476.0], [83.053299, 386.0], [89.0243, 999.0], [89.0336, 266.0], [101.022301, 568.0], [119.056099, 462.0], [131.037003, 808.0], [161.045593, 179.0], [221.067795, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Thienyl)-1H-imidazole (delta mass: 275.9714 Da; putative annotation: N/A; putative formula: C9H4N6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE60:scan:4104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338745", "EXTRACTSCAN": "17206", "SCANS": "17206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap4-1930000000-a759cb350d6f7edd01ea"}, "peaks": [[50.312, 14.0], [57.975101, 479.0], [58.337399, 14.0], [66.790001, 19.0], [83.892303, 14.0], [85.584297, 15.0], [108.594803, 12.0], [109.941704, 35.0], [114.841797, 17.0], [115.030296, 24.0], [115.911003, 60.0], [116.918701, 44.0], [117.0457, 865.0], [121.879898, 83.0], [121.915398, 53.0], [122.887703, 66.0], [127.940102, 15.0], [131.905594, 131.0], [132.903503, 16.0], [141.913696, 26.0], [142.040894, 695.0], [148.009995, 138.0], [148.983795, 16.0], [149.017807, 999.0], [158.035904, 490.0], [158.043198, 19.0], [159.039093, 43.0], [174.013, 194.0], [197.919205, 16.0], [206.953003, 290.0], [222.947906, 45.0], [224.860596, 18.0], [231.948395, 110.0], [237.917496, 43.0], [237.935196, 65.0], [238.925293, 656.0], [238.940994, 30.0], [247.943298, 128.0], [263.92041, 155.0], [318.390808, 15.0], [353.634094, 14.0], [354.277893, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 244.0702 Da; putative annotation: N/A; putative formula: C10H16N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF17_NEG:scan:728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338746", "EXTRACTSCAN": "17207", "SCANS": "17207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-13def650975189fab9ec"}, "peaks": [[58.694901, 16.0], [60.545601, 12.0], [65.925598, 13.0], [71.532799, 14.0], [86.0606, 17.0], [86.841698, 12.0], [113.011597, 13.0], [120.341797, 14.0], [133.849106, 13.0], [134.060394, 226.0], [134.244797, 13.0], [170.921494, 17.0], [177.021698, 57.0], [178.025208, 34.0], [178.049896, 999.0], [181.463699, 15.0], [222.758804, 17.0], [230.094604, 13.0], [292.480988, 16.0], [353.92099, 15.0], [379.991211, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 241.0882 Da; putative annotation: N/A; putative formula: C12H12N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF72_NEG:scan:4153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338747", "EXTRACTSCAN": "17208", "SCANS": "17208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir1-6900000000-e8608631a0bec99a4fb2"}, "peaks": [[51.243801, 36.0], [54.925499, 42.0], [55.3587, 33.0], [61.987801, 191.0], [64.755501, 37.0], [71.013298, 480.0], [71.450401, 33.0], [72.016403, 115.0], [73.0289, 613.0], [74.032303, 169.0], [81.033798, 80.0], [83.0131, 192.0], [84.016502, 82.0], [85.028801, 47.0], [87.007896, 80.0], [89.023804, 502.0], [89.315903, 36.0], [90.026901, 153.0], [95.013, 43.0], [97.0289, 673.0], [98.032204, 318.0], [101.023697, 999.0], [102.023903, 34.0], [102.0271, 396.0], [113.023598, 318.0], [114.027, 189.0], [115.039101, 104.0], [116.042397, 75.0], [119.033997, 103.0], [119.969597, 42.0], [125.023499, 71.0], [126.0271, 39.0], [127.264297, 35.0], [128.675507, 34.0], [130.798401, 38.0], [131.033798, 67.0], [143.033997, 212.0], [144.037094, 137.0], [161.037399, 72.0], [161.044601, 896.0], [162.048004, 696.0], [173.471893, 51.0], [179.055206, 454.0], [180.058395, 296.0], [222.068802, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-Anisic acid (delta mass: 257.0899 Da; putative annotation: N/A; putative formula: C11H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338748", "EXTRACTSCAN": "17209", "SCANS": "17209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-1920000000-09fc6a0fa99f83bf1956"}, "peaks": [[71.0121, 13.0], [81.069199, 12.0], [86.023102, 186.0], [87.007103, 18.0], [93.032997, 333.0], [95.0485, 16.0], [98.023201, 21.0], [100.038803, 23.0], [104.033798, 18.0], [107.048698, 142.0], [108.020103, 127.0], [112.002502, 999.0], [113.010399, 13.0], [114.018204, 162.0], [121.028099, 130.0], [123.043701, 312.0], [126.017998, 22.0], [128.033905, 13.0], [130.0858, 12.0], [132.020294, 28.0], [133.028107, 259.0], [134.059601, 17.0], [135.043793, 18.0], [137.023102, 60.0], [149.023193, 234.0], [151.038803, 878.0], [162.055099, 15.0], [163.038803, 18.0], [174.055298, 11.0], [176.070801, 70.0], [177.018097, 25.0], [177.054596, 52.0], [179.033798, 17.0], [202.050003, 28.0], [205.076096, 46.0], [217.075897, 19.0], [219.052902, 43.0], [220.061096, 547.0], [233.071594, 175.0], [238.071701, 16.0], [244.155701, 27.0], [258.067108, 19.0], [264.051392, 14.0], [272.08371, 11.0], [290.093994, 17.0], [320.104706, 27.0], [346.120514, 45.0], [364.091492, 33.0], [364.132507, 37.0], [408.125488, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 41.0357 Da; putative annotation: N/A; putative formula: CH3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B3_Hilic_neg:scan:8052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338749", "EXTRACTSCAN": "17210", "SCANS": "17210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mx-9800000000-828afa0fcd700f225880"}, "peaks": [[61.9856, 110.0], [65.014397, 281.0], [65.998199, 255.0], [66.035797, 113.0], [67.030502, 29.0], [77.020699, 92.0], [77.967201, 92.0], [79.956902, 125.0], [80.963799, 157.0], [81.046501, 126.0], [82.028801, 95.0], [91.029503, 999.0], [92.020699, 33.0], [97.037102, 103.0], [110.0159, 366.0], [119.025803, 228.0], [120.029602, 38.0], [123.019897, 116.0], [134.033997, 40.0], [135.0298, 324.0], [137.029907, 225.0], [139.933197, 289.0], [157.938904, 263.0], [159.951508, 397.0], [178.014404, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,4-Benzenetriol (delta mass: 44.0614 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338750", "EXTRACTSCAN": "17211", "SCANS": "17211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-2e0d26f0880a9a33ef63"}, "peaks": [[67.017601, 10.0], [69.033302, 89.0], [79.017601, 20.0], [81.033203, 34.0], [95.012398, 12.0], [97.028297, 64.0], [124.015198, 30.0], [125.023003, 999.0], [126.026299, 21.0], [169.013107, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 200.1164 Da; putative annotation: Ser-Ile; putative formula: C9H16N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:010_QC:scan:627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338751", "EXTRACTSCAN": "17212", "SCANS": "17212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0590000000-503d07378236a57a7c76"}, "peaks": [[74.024803, 82.0], [79.957497, 18.0], [86.024902, 10.0], [104.0354, 170.0], [130.087402, 56.0], [140.108398, 23.0], [141.103195, 13.0], [143.119095, 18.0], [155.119003, 116.0], [158.118607, 14.0], [165.103897, 12.0], [167.119202, 23.0], [172.098007, 54.0], [173.093399, 72.0], [173.129395, 28.0], [184.098099, 21.0], [185.093307, 15.0], [187.108994, 749.0], [195.052002, 21.0], [197.093002, 10.0], [199.108795, 21.0], [202.108597, 36.0], [210.730804, 37.0], [215.103699, 13.0], [217.119507, 999.0], [227.104202, 15.0], [229.119095, 35.0], [241.119202, 18.0], [245.114304, 40.0], [259.130096, 328.0], [271.13031, 32.0], [289.140686, 909.0], [301.140106, 26.0], [319.151215, 32.0], [379.083496, 47.0], [379.172394, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Geraniin (delta mass: 283.9972 Da; putative annotation: Ellagic Acid; putative formula: C14H4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1235.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:7517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338752", "EXTRACTSCAN": "17213", "SCANS": "17213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-1193000000-68ac44bf32f15fd20685"}, "peaks": [[53.880501, 24.0], [53.975899, 23.0], [57.6707, 26.0], [58.637501, 25.0], [60.685101, 27.0], [62.9538, 31.0], [63.210499, 30.0], [64.765404, 27.0], [75.328003, 25.0], [82.741096, 27.0], [87.530098, 37.0], [93.003197, 31.0], [102.7547, 29.0], [103.848, 29.0], [104.997597, 28.0], [123.008598, 68.0], [142.380402, 31.0], [151.003403, 39.0], [160.693802, 28.0], [161.297195, 29.0], [163.193405, 28.0], [165.3013, 34.0], [166.533798, 31.0], [166.998505, 52.0], [218.783203, 35.0], [224.069397, 32.0], [226.998398, 43.0], [229.013794, 50.0], [231.029907, 38.0], [247.024704, 73.0], [257.01001, 33.0], [258.451904, 37.0], [270.988586, 137.0], [273.004211, 58.0], [275.019714, 157.0], [283.494812, 36.0], [285.003815, 78.0], [293.975403, 33.0], [298.983002, 999.0], [299.990295, 294.0], [300.998505, 784.0], [302.002289, 87.0], [338.444305, 34.0], [344.659912, 33.0], [450.992706, 59.0], [618.25647, 42.0], [722.253418, 43.0], [946.6073, 39.0], [1055.828735, 36.0], [1225.917847, 39.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0317 Da; putative annotation: \"\"2,4,6-Trihydroxyacetophenone\"\"; putative formula: C8H6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:5985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338753", "EXTRACTSCAN": "17214", "SCANS": "17214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-3910000000-8d78711c93e5f18f8dfc"}, "peaks": [[56.890999, 64.0], [59.013199, 347.0], [59.6745, 66.0], [71.013397, 323.0], [74.737801, 78.0], [76.825401, 66.0], [77.920097, 76.0], [78.066597, 72.0], [81.733498, 79.0], [82.066803, 71.0], [89.024101, 353.0], [100.508904, 78.0], [101.0243, 244.0], [113.024597, 163.0], [113.660599, 87.0], [116.507202, 71.0], [119.035103, 95.0], [123.045303, 376.0], [126.527603, 84.0], [126.937103, 67.0], [126.9608, 74.0], [130.005203, 70.0], [133.014206, 75.0], [135.029999, 999.0], [167.034897, 894.0], [168.037994, 171.0], [169.014099, 124.0], [179.035294, 115.0], [181.050293, 80.0], [184.092194, 72.0], [209.045502, 239.0], [209.134094, 71.0], [210.048096, 81.0], [232.695099, 77.0], [329.089508, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 458.1942 Da; putative annotation: Platyphylloside; putative formula: C25H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_E8:scan:932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338754", "EXTRACTSCAN": "17215", "SCANS": "17215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-8920000000-432e6083d01ba6d83516"}, "peaks": [[52.776699, 215.0], [57.033901, 483.0], [59.0131, 298.0], [67.266502, 238.0], [68.728699, 245.0], [71.013603, 364.0], [73.029198, 243.0], [85.029198, 333.0], [85.163803, 352.0], [89.0243, 637.0], [99.045502, 320.0], [101.024498, 999.0], [107.6035, 285.0], [113.024597, 480.0], [119.400497, 355.0], [141.054901, 273.0], [161.045898, 632.0], [189.092697, 770.0], [295.134186, 878.0], [362.549896, 321.0], [435.860992, 302.0], [618.912903, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 704.3634 Da; putative annotation: Arvenin II; putative formula: C38H56O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:1583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338755", "EXTRACTSCAN": "17216", "SCANS": "17216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-5932060060-6df2b3c81a283ebac655"}, "peaks": [[71.012497, 277.0], [72.991997, 32.0], [73.028397, 28.0], [73.516403, 31.0], [79.107597, 29.0], [85.028297, 38.0], [85.931, 28.0], [87.007301, 88.0], [89.023003, 328.0], [101.0233, 337.0], [113.023201, 265.0], [119.033699, 126.0], [125.023399, 134.0], [131.0336, 64.0], [143.033707, 135.0], [160.472397, 29.0], [161.044006, 171.0], [179.055603, 249.0], [221.067093, 109.0], [235.082108, 76.0], [253.093597, 54.0], [263.076202, 32.0], [277.217499, 263.0], [323.026886, 31.0], [379.124207, 102.0], [383.120209, 71.0], [397.13559, 159.0], [415.145905, 65.0], [540.099976, 31.0], [559.189697, 863.0], [577.199585, 193.0], [609.689026, 30.0], [803.988525, 27.0], [837.413818, 999.0], [859.869385, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 288.0615 Da; putative annotation: N/A; putative formula: C11H18N2OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:2406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338756", "EXTRACTSCAN": "17217", "SCANS": "17217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8910000000-119d22c164c25927fbfb"}, "peaks": [[50.2104, 21.0], [58.452599, 23.0], [59.403599, 24.0], [71.013702, 47.0], [73.029198, 57.0], [89.018799, 32.0], [89.024399, 999.0], [92.062599, 28.0], [97.029404, 82.0], [101.024399, 236.0], [113.024399, 105.0], [119.035202, 43.0], [131.035202, 73.0], [137.267105, 30.0], [143.035202, 93.0], [147.968903, 28.0], [161.045502, 631.0], [165.919205, 27.0], [179.056, 32.0], [186.470093, 26.0], [189.286301, 26.0], [191.057007, 82.0], [197.968994, 28.0], [207.579803, 28.0], [214.485001, 31.0], [251.078094, 105.0], [279.523712, 30.0], [293.089111, 87.0], [335.099792, 111.0], [358.710693, 28.0], [449.10611, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 207.8464 Da; putative annotation: N/A; putative formula: H2OP2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.902000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338757", "EXTRACTSCAN": "17218", "SCANS": "17218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-4900000000-e4e5aa6e675f099a17c7"}, "peaks": [[51.664101, 33.0], [57.907398, 32.0], [59.0135, 150.0], [59.828098, 33.0], [63.782501, 34.0], [71.013702, 265.0], [73.029404, 207.0], [79.560303, 40.0], [83.013603, 67.0], [84.214302, 47.0], [87.008003, 46.0], [89.019096, 68.0], [89.0243, 435.0], [97.029404, 304.0], [101.0243, 805.0], [113.0242, 126.0], [115.039902, 85.0], [115.4785, 44.0], [117.548103, 38.0], [119.034599, 136.0], [125.024002, 55.0], [135.5159, 41.0], [143.034805, 305.0], [161.045395, 999.0], [179.056, 556.0], [179.069702, 54.0], [216.234802, 43.0], [221.065002, 47.0], [371.107788, 41.0], [386.064697, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 124.0875 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A_Neg_MS2_rep1:scan:1555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338758", "EXTRACTSCAN": "17219", "SCANS": "17219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-3890000000-6d47a1f975ef2a73c8b8"}, "peaks": [[52.273998, 71.0], [54.813301, 51.0], [58.3009, 70.0], [64.974403, 56.0], [67.748497, 71.0], [76.1493, 54.0], [79.072899, 53.0], [79.6875, 51.0], [81.2164, 53.0], [81.244499, 59.0], [82.1576, 55.0], [112.019897, 97.0], [126.035698, 964.0], [127.068802, 55.0], [128.876801, 67.0], [130.319702, 57.0], [160.182495, 68.0], [170.025803, 213.0], [173.571701, 68.0], [221.546997, 288.0], [221.560593, 133.0], [248.4198, 58.0], [250.125595, 96.0], [268.3237, 66.0], [287.457886, 62.0], [294.115509, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of IpA - 30.0 eV (delta mass: 724.527 Da; putative annotation: N/A; putative formula: C42H64N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "912.599000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_44:scan:26793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338759", "EXTRACTSCAN": "17220", "SCANS": "17220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0200000090-8064ed1629b79da95237"}, "peaks": [[188.0625, 989.0], [189.000702, 103.0], [302.932312, 103.0], [866.575378, 525.0], [866.589417, 556.0], [866.594116, 237.0], [866.598816, 999.0], [867.614075, 350.0], [868.59259, 855.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dimethoxybenzoic acid (delta mass: 25.9784 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338760", "EXTRACTSCAN": "17221", "SCANS": "17221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-a43589d0b11d0933e3c5"}, "peaks": [[69.032997, 11.0], [79.955902, 29.0], [91.017403, 12.0], [91.0541, 17.0], [93.033302, 36.0], [107.012299, 34.0], [107.048798, 68.0], [109.028099, 11.0], [117.032898, 28.0], [119.048798, 93.0], [121.027901, 67.0], [123.043701, 15.0], [133.027893, 24.0], [134.0354, 38.0], [135.006897, 15.0], [135.043701, 298.0], [135.079803, 13.0], [145.028, 60.0], [149.022995, 25.0], [151.038803, 13.0], [161.023102, 89.0], [162.031006, 64.0], [163.002502, 29.0], [163.038803, 999.0], [163.053207, 16.0], [163.075302, 26.0], [164.042801, 11.0], [177.018402, 32.0], [179.0336, 10.0], [192.004593, 11.0], [192.041595, 28.0], [207.029099, 170.0], [207.065201, 56.0], [207.102203, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 84.0571 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338761", "EXTRACTSCAN": "17222", "SCANS": "17222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8290000000-66ba41ae069f87da8376"}, "peaks": [[55.987, 95.0], [59.0126, 225.0], [64.161301, 97.0], [71.012398, 228.0], [71.049103, 161.0], [71.737602, 191.0], [72.9916, 116.0], [83.049202, 259.0], [85.028503, 123.0], [89.022903, 139.0], [90.487602, 103.0], [103.483704, 103.0], [105.819901, 104.0], [107.476501, 98.0], [108.3974, 104.0], [204.843002, 104.0], [233.066498, 183.0], [233.102493, 999.0], [233.154007, 458.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ((2R,3R,4S)-6-Hydroxy-4-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl .beta.-D-glucopyranoside (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C11:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338762", "EXTRACTSCAN": "17223", "SCANS": "17223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9404030000-b0026e38ba3f6f2c5fbd"}, "peaks": [[54.0989, 41.0], [55.018398, 43.0], [59.0131, 734.0], [59.015701, 60.0], [64.834602, 43.0], [71.0131, 426.0], [73.029198, 148.0], [83.013702, 67.0], [85.029404, 179.0], [89.024101, 528.0], [93.244598, 68.0], [101.024101, 515.0], [113.024101, 276.0], [119.035301, 151.0], [119.511803, 48.0], [120.233902, 48.0], [135.533905, 66.0], [170.922699, 52.0], [181.051804, 60.0], [205.934601, 52.0], [217.507202, 52.0], [250.654694, 65.0], [341.141602, 62.0], [344.128815, 159.0], [359.150513, 999.0], [392.787201, 65.0], [402.133301, 123.0], [521.203125, 977.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 300.0866 Da; putative annotation: N/A; putative formula: C15H16N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338763", "EXTRACTSCAN": "17224", "SCANS": "17224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7961110000-f563edb36d9d76646f78"}, "peaks": [[54.719799, 292.0], [57.6931, 266.0], [59.012901, 648.0], [66.203102, 311.0], [70.520203, 272.0], [71.012703, 765.0], [73.028099, 296.0], [89.023499, 700.0], [95.531799, 360.0], [101.023499, 553.0], [101.715698, 422.0], [113.023003, 711.0], [126.152603, 312.0], [128.034195, 999.0], [131.034393, 393.0], [141.354095, 306.0], [161.044998, 655.0], [189.876694, 347.0], [220.818695, 844.0], [221.066605, 606.0], [245.065796, 481.0], [257.075104, 309.0], [263.077606, 444.0], [271.080414, 368.0], [289.530914, 319.0], [306.197388, 318.0], [323.099609, 669.0], [433.13559, 491.0], [491.469208, 318.0], [506.572815, 350.0], [535.383972, 288.0], [614.764404, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Arg (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:8757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338764", "EXTRACTSCAN": "17225", "SCANS": "17225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-3910000000-ab1245cc7defdcf56448"}, "peaks": [[58.040298, 59.0], [58.040501, 118.0], [58.040699, 104.0], [58.040901, 60.0], [73.039703, 129.0], [73.039902, 371.0], [73.040199, 639.0], [73.040497, 839.0], [73.040802, 662.0], [73.0411, 388.0], [73.041397, 126.0], [131.080093, 91.0], [131.080795, 301.0], [131.081497, 629.0], [131.082199, 980.0], [131.082901, 999.0], [131.083694, 647.0], [131.084396, 310.0], [131.085098, 77.0], [144.112396, 143.0], [144.113205, 268.0], [144.113998, 387.0], [144.114807, 346.0], [144.115707, 212.0], [144.116501, 89.0], [145.096695, 115.0], [145.097504, 190.0], [145.098404, 211.0], [145.099197, 145.0], [145.100006, 75.0], [173.1017, 70.0], [173.102707, 155.0], [173.103806, 245.0], [173.104904, 256.0], [173.106003, 167.0], [173.107101, 81.0], [177.902405, 54.0], [177.903503, 61.0], [188.100998, 96.0], [188.102203, 219.0], [188.1035, 351.0], [188.104706, 381.0], [188.105896, 256.0], [188.107101, 130.0], [230.121597, 86.0], [230.123306, 205.0], [230.124893, 332.0], [230.126602, 374.0], [230.128204, 257.0], [230.129898, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 314.2835 Da; putative annotation: N/A; putative formula: C20H34N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:4299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338765", "EXTRACTSCAN": "17226", "SCANS": "17226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-0d0b35095512173031ee"}, "peaks": [[50.802299, 123.0], [51.7477, 110.0], [52.881599, 127.0], [59.013302, 732.0], [59.015701, 115.0], [71.013298, 563.0], [73.028801, 227.0], [85.029099, 394.0], [91.918404, 309.0], [93.059898, 148.0], [95.013603, 157.0], [101.0243, 999.0], [113.024498, 956.0], [132.881805, 156.0], [138.017197, 179.0], [161.045898, 993.0], [161.057602, 211.0], [175.734894, 146.0], [183.880295, 205.0], [204.430801, 158.0], [475.340302, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:1416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338766", "EXTRACTSCAN": "17227", "SCANS": "17227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9800000000-0e713f83d46972c2a9fe"}, "peaks": [[57.034698, 624.0], [59.013699, 980.0], [67.921402, 390.0], [68.520599, 342.0], [71.014099, 394.0], [72.992699, 978.0], [74.0261, 442.0], [85.029099, 511.0], [87.008499, 674.0], [95.050201, 472.0], [101.025597, 406.0], [109.0289, 346.0], [109.065102, 379.0], [111.044701, 475.0], [123.044403, 649.0], [135.081894, 968.0], [137.061203, 649.0], [137.0979, 550.0], [163.076294, 999.0], [163.111404, 355.0], [207.107193, 605.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 72.0729 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:9745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338767", "EXTRACTSCAN": "17228", "SCANS": "17228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7912000000-750022f7df42dfc92deb"}, "peaks": [[53.0495, 248.0], [59.013, 628.0], [59.116299, 281.0], [71.0131, 676.0], [78.123199, 291.0], [81.860703, 304.0], [88.589104, 294.0], [89.023903, 975.0], [91.912697, 669.0], [91.915199, 415.0], [101.024002, 397.0], [106.069397, 285.0], [113.0243, 493.0], [119.034698, 356.0], [125.0243, 417.0], [135.117706, 529.0], [137.060501, 311.0], [156.042099, 303.0], [161.024506, 549.0], [163.003601, 999.0], [169.013794, 325.0], [179.1073, 889.0], [202.623001, 374.0], [238.537903, 371.0], [275.739685, 319.0], [315.050812, 933.0], [343.118408, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 58.0422 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338768", "EXTRACTSCAN": "17229", "SCANS": "17229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910100000-e83d359acae1c6ca8b57"}, "peaks": [[57.0336, 212.0], [59.012798, 650.0], [69.0336, 225.0], [71.012901, 490.0], [72.992104, 999.0], [73.028503, 928.0], [75.007797, 494.0], [83.012802, 243.0], [85.028603, 395.0], [87.007896, 603.0], [87.044197, 251.0], [95.049301, 311.0], [97.028603, 460.0], [99.007698, 332.0], [99.044197, 293.0], [101.023598, 252.0], [109.028503, 284.0], [109.0653, 218.0], [111.007599, 193.0], [111.044403, 337.0], [113.023399, 359.0], [113.059799, 256.0], [115.039299, 232.0], [121.064903, 256.0], [123.044098, 352.0], [125.023697, 238.0], [125.059799, 260.0], [127.0392, 255.0], [135.080994, 224.0], [137.060394, 319.0], [139.039398, 272.0], [149.060501, 261.0], [151.039307, 207.0], [151.075806, 216.0], [153.054596, 192.0], [161.059906, 222.0], [163.075699, 290.0], [165.054901, 269.0], [167.070496, 216.0], [169.049896, 185.0], [175.0755, 201.0], [177.091003, 262.0], [179.070999, 226.0], [191.071198, 183.0], [205.087097, 193.0], [205.122696, 182.0], [207.102203, 180.0], [220.472107, 425.0], [429.131287, 373.0], [429.182007, 854.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 919.1784 Da; putative annotation: N/A; putative formula: C38H41N13O3S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1366.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:9446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338769", "EXTRACTSCAN": "17230", "SCANS": "17230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1109400000-cef40da296f7df33c839"}, "peaks": [[50.004799, 50.0], [54.2118, 50.0], [74.552101, 60.0], [74.866798, 60.0], [82.228996, 64.0], [83.376602, 61.0], [99.073997, 63.0], [100.716003, 68.0], [128.014008, 75.0], [150.564102, 68.0], [151.003494, 87.0], [151.598694, 71.0], [178.997894, 98.0], [271.025085, 82.0], [300.027496, 960.0], [301.035004, 999.0], [302.038391, 140.0], [323.016998, 140.0], [395.332703, 68.0], [447.092987, 965.0], [448.097107, 145.0], [656.597229, 76.0], [775.657593, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 846.2464 Da; putative annotation: N/A; putative formula: C54H38O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B3:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338770", "EXTRACTSCAN": "17231", "SCANS": "17231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-2f416be03621e305a512"}, "peaks": [[50.771, 13.0], [59.014198, 36.0], [59.930801, 10.0], [61.457901, 11.0], [71.014099, 202.0], [85.0298, 102.0], [87.0093, 30.0], [89.024696, 164.0], [89.828796, 10.0], [95.014198, 82.0], [96.960602, 41.0], [101.024803, 51.0], [104.487, 12.0], [113.024902, 999.0], [119.035202, 63.0], [120.3638, 10.0], [125.025002, 18.0], [131.036301, 29.0], [134.437393, 11.0], [143.035599, 82.0], [161.046204, 596.0], [179.056793, 219.0], [207.330597, 11.0], [245.208893, 11.0], [341.109192, 225.0], [427.198792, 11.0], [503.162292, 160.0], [665.21582, 123.0], [827.2677, 33.0], [833.375122, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 988.3179 Da; putative annotation: N/A; putative formula: C56H52N4O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1149.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B5:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338771", "EXTRACTSCAN": "17232", "SCANS": "17232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-6900000000-6d629c7da167869103e8"}, "peaks": [[59.014198, 228.0], [71.014397, 479.0], [73.0299, 419.0], [85.0299, 464.0], [87.009399, 367.0], [89.024696, 325.0], [97.0298, 366.0], [100.001801, 170.0], [100.040901, 204.0], [101.0252, 655.0], [111.045303, 203.0], [113.024902, 999.0], [126.056099, 213.0], [130.750107, 181.0], [138.0345, 176.0], [142.051804, 179.0], [142.725998, 180.0], [154.051407, 291.0], [161.046494, 695.0], [166.364899, 167.0], [287.058502, 222.0], [288.749786, 194.0], [341.112915, 218.0], [383.114594, 186.0], [422.784302, 174.0], [749.234375, 218.0], [869.285278, 242.0], [1052.758789, 197.0], [1086.80127, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 280.6137 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.674000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:3423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338772", "EXTRACTSCAN": "17233", "SCANS": "17233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0980200000-1fc0f26d82867d133d4c"}, "peaks": [[128.038895, 219.0], [166.0625, 249.0], [167.046707, 999.0], [184.071396, 655.0], [202.082703, 275.0], [282.111786, 811.0], [299.105499, 835.0], [465.681305, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 226.1387 Da; putative annotation: N/A; putative formula: C13H22OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:5542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338773", "EXTRACTSCAN": "17234", "SCANS": "17234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-2903000000-64eb3899057a4e34ecfb"}, "peaks": [[59.012501, 230.0], [71.012199, 64.0], [72.991501, 132.0], [73.028099, 42.0], [74.0233, 48.0], [78.806396, 29.0], [78.957397, 44.0], [85.027702, 37.0], [89.022697, 96.0], [93.603203, 37.0], [101.022301, 40.0], [101.838203, 35.0], [103.002403, 42.0], [113.022499, 190.0], [113.904404, 43.0], [121.987, 33.0], [125.095299, 269.0], [129.203293, 37.0], [131.032303, 54.0], [145.095993, 245.0], [157.011902, 47.0], [169.085205, 999.0], [193.033707, 468.0], [194.936707, 42.0], [224.532104, 33.0], [238.109802, 39.0], [255.080002, 41.0], [276.88681, 38.0], [276.941406, 77.0], [301.593414, 32.0], [305.687592, 35.0], [337.172913, 780.0], [338.176514, 45.0], [341.27951, 33.0], [419.168396, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 43.4482 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338774", "EXTRACTSCAN": "17235", "SCANS": "17235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-3bb345efc7cea23a34f1"}, "peaks": [[79.9561, 51.0], [92.025299, 10.0], [93.033302, 70.0], [121.028297, 30.0], [136.075699, 53.0], [162.055099, 47.0], [164.070801, 999.0], [192.496307, 14.0], [199.504105, 10.0], [200.007401, 19.0], [207.964798, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 334.0898 Da; putative annotation: N/A; putative formula: C13H18O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:2150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338775", "EXTRACTSCAN": "17236", "SCANS": "17236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6981000000-5415b70765e955956bc1"}, "peaks": [[59.013599, 153.0], [63.1609, 17.0], [71.013702, 133.0], [73.029404, 103.0], [81.0345, 22.0], [83.013802, 33.0], [85.029404, 30.0], [85.141602, 21.0], [89.024399, 215.0], [96.933601, 22.0], [97.029404, 174.0], [101.024399, 428.0], [103.040199, 29.0], [115.040001, 60.0], [119.034599, 138.0], [121.867104, 23.0], [125.0243, 36.0], [143.034897, 95.0], [145.050507, 61.0], [161.045502, 123.0], [163.061096, 212.0], [168.498703, 22.0], [205.071701, 999.0], [222.503601, 23.0], [247.083099, 154.0], [325.116791, 49.0], [367.125214, 150.0], [409.132507, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 144.0428 Da; putative annotation: N/A; putative formula: C7H12O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_73_Top10_NEG:scan:3345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338776", "EXTRACTSCAN": "17237", "SCANS": "17237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9400000000-0c7d04a5da091885b024"}, "peaks": [[57.0336, 134.0], [57.0341, 188.0], [57.0345, 160.0], [59.013, 154.0], [59.013401, 202.0], [59.013901, 156.0], [71.012497, 316.0], [71.0131, 543.0], [71.013702, 712.0], [71.014198, 556.0], [71.014801, 323.0], [72.992203, 136.0], [72.992798, 197.0], [72.993401, 175.0], [75.007797, 131.0], [75.0084, 203.0], [75.009003, 197.0], [75.009598, 124.0], [85.028, 328.0], [85.028702, 606.0], [85.029503, 857.0], [85.030197, 741.0], [85.030998, 448.0], [85.0317, 175.0], [87.007896, 247.0], [87.008698, 377.0], [87.009399, 363.0], [87.010201, 228.0], [99.0084, 182.0], [99.0093, 195.0], [99.010201, 129.0], [113.022102, 379.0], [113.023201, 703.0], [113.024399, 999.0], [113.025497, 868.0], [113.026604, 528.0], [113.027802, 213.0], [143.032806, 197.0], [143.034393, 305.0], [143.035995, 300.0], [143.037598, 192.0], [175.024902, 156.0], [175.0271, 126.0], [289.049408, 130.0], [289.053986, 214.0], [289.058685, 245.0], [289.063385, 170.0], [319.062286, 128.0], [319.067688, 179.0], [319.07309, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 610.3738 Da; putative annotation: N/A; putative formula: C35H54N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338777", "EXTRACTSCAN": "17238", "SCANS": "17238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4901000000-0d01c1dcbba1da2cb052"}, "peaks": [[56.622398, 63.0], [59.013, 252.0], [65.832397, 60.0], [70.604698, 53.0], [71.013, 161.0], [73.028603, 98.0], [83.584602, 60.0], [85.028503, 141.0], [87.007896, 60.0], [89.023598, 92.0], [99.008003, 292.0], [101.023598, 409.0], [103.039299, 72.0], [109.788696, 76.0], [113.023903, 163.0], [115.0756, 999.0], [119.034401, 90.0], [119.737503, 56.0], [127.0392, 67.0], [143.034607, 79.0], [161.045105, 209.0], [163.061401, 77.0], [166.175201, 60.0], [183.360397, 58.0], [205.816895, 62.0], [219.009598, 125.0], [246.75, 61.0], [303.512299, 87.0], [318.924805, 78.0], [340.028503, 60.0], [347.954712, 65.0], [369.627502, 60.0], [473.809601, 66.0], [656.562805, 59.0], [659.580994, 70.0], [743.421326, 66.0], [789.3927, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 219.1622 Da; putative annotation: N/A; putative formula: C14H21NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A3:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338778", "EXTRACTSCAN": "17239", "SCANS": "17239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9401000000-6ff0ca07f818172b367c"}, "peaks": [[52.639099, 103.0], [59.013199, 505.0], [66.563004, 107.0], [71.013397, 999.0], [73.0289, 373.0], [78.729202, 109.0], [85.029404, 584.0], [89.024002, 313.0], [91.0756, 115.0], [91.918602, 221.0], [99.008499, 273.0], [101.024498, 837.0], [113.024498, 513.0], [160.792801, 121.0], [161.046097, 495.0], [209.153503, 190.0], [275.880707, 120.0], [307.755096, 115.0], [341.195404, 165.0], [371.207611, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Nitrophenyl)-1H-indole (delta mass: 208.0683 Da; putative annotation: N/A; putative formula: C10H14N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:4017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338779", "EXTRACTSCAN": "17240", "SCANS": "17240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0494000000-9e66358cdd1d98abdbab"}, "peaks": [[133.301605, 19.0], [134.675003, 19.0], [148.745499, 53.0], [148.7565, 43.0], [150.106003, 24.0], [173.532196, 147.0], [173.551804, 171.0], [175.179504, 29.0], [184.659195, 28.0], [207.049606, 44.0], [237.076294, 999.0], [238.077805, 35.0], [399.129913, 501.0], [400.133087, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 78.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S084:scan:5257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338780", "EXTRACTSCAN": "17241", "SCANS": "17241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014m-0790000000-01494800f8290cfe2d56"}, "peaks": [[111.0205, 129.0], [123.0093, 169.0], [124.006699, 34.0], [138.036102, 144.0], [153.030106, 56.0], [162.015106, 156.0], [166.996201, 79.0], [181.029694, 244.0], [182.022598, 289.0], [188.088699, 42.0], [189.036407, 84.0], [189.048996, 126.0], [191.081497, 85.0], [197.047302, 643.0], [243.060394, 855.0], [244.066696, 96.0], [251.093399, 97.0], [268.998291, 999.0], [269.094086, 151.0], [270.002197, 101.0], [270.079987, 50.0], [270.096313, 151.0], [271.115387, 202.0], [275.045807, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 187.6785 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.714000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A5M_Neg_MS2_rep3:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338781", "EXTRACTSCAN": "17242", "SCANS": "17242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9811000000-06194f83360f8083fece"}, "peaks": [[59.013199, 429.0], [69.034302, 138.0], [69.236, 155.0], [69.237999, 160.0], [71.013397, 246.0], [72.992599, 212.0], [73.028999, 86.0], [75.008301, 77.0], [78.918602, 58.0], [78.958801, 101.0], [83.013702, 204.0], [85.029297, 356.0], [87.008698, 999.0], [89.0243, 507.0], [95.013802, 64.0], [96.960098, 801.0], [97.029503, 79.0], [98.955902, 185.0], [99.008904, 200.0], [100.040497, 76.0], [101.024498, 214.0], [103.003799, 296.0], [110.9758, 338.0], [111.008904, 273.0], [112.040497, 85.0], [113.024498, 507.0], [115.920799, 340.0], [116.928703, 354.0], [125.024399, 76.0], [126.905098, 783.0], [129.019501, 710.0], [138.056, 60.0], [141.019608, 65.0], [143.034897, 84.0], [149.072006, 74.0], [159.030304, 59.0], [189.067596, 61.0], [193.035507, 216.0], [207.077301, 80.0], [219.050797, 58.0], [221.092896, 199.0], [249.124298, 70.0], [293.114807, 161.0], [297.109009, 255.0], [315.119904, 92.0], [319.093506, 63.0], [337.106506, 280.0], [345.130798, 83.0], [381.057098, 61.0], [381.097687, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnusone (delta mass: 18.0006 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:2163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338782", "EXTRACTSCAN": "17243", "SCANS": "17243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01po-0393000000-664da4efb46b570e059e"}, "peaks": [[93.033203, 18.0], [94.0364, 13.0], [107.048897, 46.0], [108.0522, 20.0], [121.028297, 20.0], [122.031601, 14.0], [146.960098, 146.0], [174.9552, 445.0], [175.075699, 19.0], [176.078598, 21.0], [177.081604, 27.0], [213.081696, 11.0], [223.067093, 15.0], [233.087601, 10.0], [239.134094, 14.0], [249.120102, 12.0], [255.128906, 14.0], [263.061798, 13.0], [263.106903, 20.0], [265.114105, 104.0], [267.129913, 26.0], [273.092896, 12.0], [275.098297, 48.0], [277.078003, 39.0], [278.086487, 25.0], [281.113586, 80.0], [282.121002, 63.0], [283.124512, 669.0], [290.985809, 10.0], [291.102509, 74.0], [293.108887, 999.0], [309.103699, 135.0], [311.119385, 697.0], [311.221985, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 192.1152 Da; putative annotation: N/A; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F10_neg_2:scan:2446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338783", "EXTRACTSCAN": "17244", "SCANS": "17244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9443000000-61f5d57a77b13ac62d62"}, "peaks": [[53.848099, 210.0], [59.012798, 436.0], [71.012703, 289.0], [72.991898, 821.0], [73.028297, 999.0], [75.007797, 308.0], [81.033401, 224.0], [85.028397, 347.0], [87.007401, 430.0], [87.044197, 326.0], [97.028198, 307.0], [99.043602, 242.0], [101.023201, 223.0], [113.023697, 303.0], [115.038803, 254.0], [117.1269, 192.0], [123.043701, 295.0], [125.023499, 398.0], [189.091705, 271.0], [191.106705, 274.0], [205.086197, 248.0], [205.122101, 353.0], [225.661301, 386.0], [233.118195, 606.0], [235.132797, 270.0], [236.994293, 290.0], [249.112198, 279.0], [341.165802, 244.0], [353.123993, 447.0], [385.14801, 646.0], [385.195007, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 205.12 Da; putative annotation: N/A; putative formula: C7H11N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338784", "EXTRACTSCAN": "17245", "SCANS": "17245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1192400000-feee13553e9f175549ab"}, "peaks": [[54.742802, 13.0], [55.258801, 14.0], [55.922501, 13.0], [56.106701, 13.0], [68.489197, 14.0], [70.300102, 13.0], [73.029404, 37.0], [77.305603, 13.0], [80.965202, 16.0], [102.600502, 13.0], [120.000702, 14.0], [126.904701, 18.0], [132.963501, 15.0], [138.768707, 14.0], [148.272903, 13.0], [152.498505, 15.0], [176.054703, 16.0], [192.990295, 20.0], [202.068497, 11.0], [202.078598, 999.0], [203.082199, 142.0], [255.140396, 14.0], [287.165009, 20.0], [287.203003, 17.0], [328.982391, 18.0], [331.156311, 23.0], [331.192505, 33.0], [342.981201, 66.0], [361.201385, 15.0], [363.183105, 20.0], [363.216309, 55.0], [363.253815, 19.0], [375.183105, 26.0], [406.994812, 23.0], [407.137695, 22.0], [407.172211, 158.0], [407.206787, 339.0], [407.241302, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbose (delta mass: 96.0698 Da; putative annotation: N/A; putative formula: C5H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_23_HILICneg:scan:12400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338785", "EXTRACTSCAN": "17246", "SCANS": "17246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2690000000-761b4f1100e610fa6b4d"}, "peaks": [[59.013901, 165.0], [67.571297, 28.0], [81.046097, 49.0], [92.995903, 36.0], [93.046097, 36.0], [95.061501, 243.0], [107.061501, 285.0], [108.059998, 37.0], [121.078499, 61.0], [137.0737, 91.0], [138.068497, 34.0], [139.016205, 79.0], [140.083405, 40.0], [149.073105, 91.0], [167.082596, 309.0], [173.094894, 137.0], [185.093506, 155.0], [230.112503, 31.0], [231.1185, 176.0], [231.178101, 123.0], [246.993103, 30.0], [254.985596, 193.0], [257.112396, 89.0], [274.994904, 145.0], [275.125305, 999.0], [275.168701, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 137.0845 Da; putative annotation: N/A; putative formula: C8H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:3221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338786", "EXTRACTSCAN": "17247", "SCANS": "17247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9610000000-aec8528c4f08e7465d4e"}, "peaks": [[57.0331, 89.0], [58.9688, 84.0], [59.012402, 244.0], [63.518002, 76.0], [71.012497, 144.0], [75.007301, 163.0], [85.028, 327.0], [85.196503, 88.0], [87.0075, 130.0], [90.414299, 80.0], [90.820999, 71.0], [95.012604, 94.0], [99.007103, 140.0], [113.023102, 219.0], [136.075607, 999.0], [195.095093, 92.0], [256.23761, 86.0], [275.880798, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 202.0999 Da; putative annotation: N/A; putative formula: C6H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338787", "EXTRACTSCAN": "17248", "SCANS": "17248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9621000000-3b9333ca37f1f0c7b852"}, "peaks": [[57.0345, 600.0], [59.013802, 999.0], [69.034698, 376.0], [71.014, 738.0], [72.993202, 930.0], [73.029602, 498.0], [80.965302, 305.0], [81.034698, 304.0], [83.014099, 402.0], [83.0504, 387.0], [85.029602, 706.0], [87.008904, 768.0], [95.050499, 390.0], [96.960197, 855.0], [97.029602, 537.0], [99.009003, 378.0], [99.045303, 330.0], [101.024498, 299.0], [107.0504, 370.0], [109.029602, 374.0], [109.066101, 310.0], [110.025002, 261.0], [111.009102, 269.0], [111.045303, 399.0], [112.040604, 282.0], [113.024597, 447.0], [121.066002, 329.0], [123.045403, 278.0], [124.040703, 337.0], [135.081802, 327.0], [137.061203, 331.0], [138.056503, 298.0], [147.081696, 293.0], [157.102402, 260.0], [161.097595, 267.0], [163.076904, 288.0], [173.097397, 327.0], [175.076706, 256.0], [175.113297, 494.0], [189.092499, 273.0], [201.092697, 372.0], [201.128906, 620.0], [217.123703, 276.0], [219.103195, 299.0], [227.107895, 275.0], [245.118195, 488.0], [307.116913, 283.0], [351.107513, 384.0], [395.098297, 535.0], [395.134308, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 230.1269 Da; putative annotation: N/A; putative formula: C10H18N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:2547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338788", "EXTRACTSCAN": "17249", "SCANS": "17249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-3940000000-fbf62a6bdec6fbf96907"}, "peaks": [[74.025002, 369.0], [81.035301, 13.0], [82.030403, 167.0], [82.954803, 21.0], [84.951599, 15.0], [85.030197, 11.0], [87.056801, 12.0], [92.051201, 17.0], [94.030602, 69.0], [108.0467, 445.0], [109.030403, 13.0], [110.026199, 11.0], [110.062401, 13.0], [112.041603, 118.0], [122.096703, 11.0], [124.0411, 43.0], [126.779297, 12.0], [130.087799, 40.0], [136.040405, 509.0], [143.118698, 481.0], [154.087097, 65.0], [167.117706, 12.0], [185.127808, 92.0], [198.039902, 82.0], [201.087296, 19.0], [201.762207, 10.0], [207.935898, 11.0], [229.119095, 999.0], [262.899506, 10.0], [319.127502, 10.0], [427.290894, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 174.1006 Da; putative annotation: N/A; putative formula: C7H14N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:75:scan:3221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338789", "EXTRACTSCAN": "17250", "SCANS": "17250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-5cb2a1582354dca019e8"}, "peaks": [[92.051498, 29.0], [100.077599, 127.0], [116.051498, 79.0], [128.051193, 11.0], [130.066498, 68.0], [132.082001, 147.0], [144.044907, 51.0], [145.097702, 49.0], [146.060806, 47.0], [148.076599, 13.0], [158.060196, 304.0], [174.054306, 65.0], [176.069794, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 206.1071 Da; putative annotation: N/A; putative formula: C9H19O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338790", "EXTRACTSCAN": "17251", "SCANS": "17251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pw9-7903000000-3b639017c6b6ce628a29"}, "peaks": [[53.1408, 102.0], [57.217201, 129.0], [59.013199, 999.0], [59.791698, 117.0], [73.028801, 152.0], [89.024101, 358.0], [101.0243, 279.0], [103.040001, 305.0], [111.093399, 173.0], [119.034698, 231.0], [120.007698, 135.0], [140.690994, 171.0], [141.991592, 142.0], [163.061005, 295.0], [169.123703, 524.0], [316.602814, 169.0], [333.190491, 756.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SEROTONIN (delta mass: 452.1417 Da; putative annotation: N/A; putative formula: C17H16N12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E11_Hand_swab_pre_Bell_pepper:scan:1060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338791", "EXTRACTSCAN": "17252", "SCANS": "17252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-a886b7ed18dca7212fe4"}, "peaks": [[59.013302, 63.0], [71.0131, 39.0], [72.9925, 96.0], [75.0084, 144.0], [85.0289, 16.0], [89.0243, 37.0], [101.024498, 34.0], [112.986, 30.0], [113.024803, 10.0], [138.031799, 41.0], [152.012405, 29.0], [153.056, 48.0], [175.097198, 999.0], [373.136505, 16.0], [419.170013, 30.0], [581.22583, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 858.4978 Da; putative annotation: N/A; putative formula: C44H74O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1694.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2go_neg:scan:10894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338792", "EXTRACTSCAN": "17253", "SCANS": "17253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0190110060-3b7016af5a8ef0436513"}, "peaks": [[142.465805, 20.0], [151.238693, 22.0], [152.993393, 110.0], [196.320801, 19.0], [213.947495, 20.0], [222.998901, 97.0], [241.009003, 339.0], [255.230194, 368.0], [259.01889, 27.0], [281.2453, 530.0], [281.895905, 29.0], [297.034485, 55.0], [391.218689, 32.0], [417.237305, 247.0], [508.364288, 30.0], [553.273193, 38.0], [579.288025, 185.0], [597.292419, 49.0], [600.003723, 29.0], [672.673828, 28.0], [835.526672, 999.0], [836.533081, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 59.9617 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.958000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_icMERS_48HRS_E_LIPID_053_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338793", "EXTRACTSCAN": "17254", "SCANS": "17254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-802bc8e2d09817311daa"}, "peaks": [[139.016998, 111.0], [141.988403, 999.0], [143.079498, 65.0], [144.095306, 250.0], [157.985992, 74.0], [159.127304, 172.0], [159.977905, 139.0], [172.033401, 94.0], [173.166702, 55.0], [184.151596, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-TxCtrl-2-425_IR02_074:scan:5706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338794", "EXTRACTSCAN": "17255", "SCANS": "17255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-9600000000-9a85f1680dcb25ecbcac"}, "peaks": [[54.796299, 59.0], [61.0546, 54.0], [62.952202, 67.0], [67.0187, 100.0], [69.034203, 909.0], [73.504402, 58.0], [80.637001, 75.0], [81.034401, 147.0], [83.013702, 419.0], [85.028999, 80.0], [95.013901, 607.0], [97.029503, 999.0], [99.009399, 77.0], [107.014, 306.0], [123.008904, 377.0], [125.024498, 893.0], [132.989899, 68.0], [141.019501, 115.0], [151.003601, 642.0], [169.014893, 94.0], [182.889893, 155.0], [213.004593, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GalCer(18:1_24:1) - N-[3-hydroxy-1-{[3.4.5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}octadec-4-en-2-yl]tetracos-15-enamide (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.673000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_ADIPO_d5_MS3ITfinal_neg_1:scan:6540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338795", "EXTRACTSCAN": "17256", "SCANS": "17256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0300009140-147fe43f210475db60c0"}, "peaks": [[101.017403, 10.0], [101.024101, 125.0], [113.0242, 70.0], [119.034698, 98.0], [131.034698, 17.0], [143.034607, 32.0], [149.045395, 10.0], [161.045593, 27.0], [173.416595, 10.0], [179.056107, 59.0], [202.078796, 71.0], [303.232391, 15.0], [331.263885, 13.0], [365.342194, 49.0], [390.374115, 27.0], [598.598816, 15.0], [616.598877, 11.0], [628.602112, 20.0], [646.614624, 999.0], [647.61731, 25.0], [794.595215, 15.0], [795.637878, 168.0], [808.666687, 537.0], [809.663879, 17.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 492.1697 Da; putative annotation: N/A; putative formula: C20H33N2O8PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338796", "EXTRACTSCAN": "17257", "SCANS": "17257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-1664a8021bd8f4fa62a0"}, "peaks": [[71.014198, 220.0], [77.166801, 24.0], [83.014503, 101.0], [85.029999, 41.0], [89.025101, 48.0], [92.201797, 26.0], [95.014297, 28.0], [101.025497, 480.0], [113.025902, 266.0], [119.036003, 28.0], [126.286301, 26.0], [129.099792, 25.0], [131.035095, 61.0], [149.044907, 999.0], [161.044296, 220.0], [163.564301, 26.0], [166.537201, 25.0], [167.020004, 36.0], [168.924896, 26.0], [179.054092, 103.0], [191.169998, 30.0], [221.066101, 109.0], [234.103699, 30.0], [383.122101, 53.0], [603.599976, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 467.1426 Da; putative annotation: N/A; putative formula: C19H13N15O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338797", "EXTRACTSCAN": "17258", "SCANS": "17258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-2901000000-94015c965b9fc9c978bb"}, "peaks": [[78.034897, 11.0], [80.050499, 61.0], [81.034599, 10.0], [83.013802, 29.0], [85.029404, 150.0], [87.008698, 36.0], [89.024399, 999.0], [89.029198, 23.0], [90.034897, 80.0], [92.050598, 13.0], [93.034599, 11.0], [95.013802, 75.0], [97.029602, 14.0], [101.024399, 453.0], [106.0298, 25.0], [108.045502, 48.0], [113.024498, 457.0], [119.035004, 550.0], [121.029503, 60.0], [123.040802, 11.0], [123.045197, 193.0], [124.040604, 24.0], [125.024498, 55.0], [131.035004, 76.0], [134.024796, 517.0], [143.035004, 179.0], [149.045593, 78.0], [149.995605, 14.0], [152.0354, 663.0], [154.050995, 54.0], [161.045593, 212.0], [166.050995, 23.0], [173.501404, 29.0], [176.0354, 113.0], [179.056198, 683.0], [194.045898, 51.0], [202.078796, 320.0], [202.095901, 46.0], [202.100693, 38.0], [224.057007, 13.0], [254.066803, 21.0], [285.097687, 11.0], [314.088196, 38.0], [332.075714, 17.0], [332.098785, 584.0], [332.122589, 13.0], [402.119507, 192.0], [420.130188, 188.0], [438.1427, 11.0], [600.193604, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 177.0426 Da; putative annotation: N/A; putative formula: C9H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-2-E238_IR002__063:scan:2801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338798", "EXTRACTSCAN": "17259", "SCANS": "17259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-2900000000-61cef0412c22f9a87375"}, "peaks": [[60.9916, 17.0], [67.017197, 24.0], [71.012299, 20.0], [83.048897, 10.0], [87.007103, 58.0], [93.032997, 497.0], [111.043297, 72.0], [121.886497, 11.0], [132.044098, 665.0], [134.059402, 44.0], [137.023697, 13.0], [155.034195, 15.0], [173.044403, 999.0], [176.034195, 143.0], [350.0896, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 216.1511 Da; putative annotation: N/A; putative formula: C15H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338799", "EXTRACTSCAN": "17260", "SCANS": "17260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9200100000-266cf13035fe8d0de169"}, "peaks": [[51.877899, 76.0], [51.915699, 84.0], [53.578201, 91.0], [57.033298, 159.0], [58.7878, 81.0], [59.012501, 519.0], [60.041302, 86.0], [68.843201, 97.0], [71.012497, 588.0], [72.991699, 325.0], [73.028297, 149.0], [73.502602, 99.0], [75.007301, 816.0], [77.361603, 102.0], [80.566704, 90.0], [84.843498, 104.0], [85.028198, 999.0], [87.007301, 235.0], [89.023201, 210.0], [94.709, 104.0], [101.023399, 178.0], [103.002502, 114.0], [113.023102, 611.0], [125.488701, 108.0], [144.679199, 116.0], [177.563995, 123.0], [218.324707, 98.0], [233.154205, 238.0], [267.020111, 99.0], [296.936188, 107.0], [330.145111, 111.0], [379.330811, 108.0], [409.186188, 868.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 368.0956 Da; putative annotation: N/A; putative formula: C13H20O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338800", "EXTRACTSCAN": "17261", "SCANS": "17261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0940000000-73b3a08b6ec654559396"}, "peaks": [[116.053299, 183.0], [130.052399, 388.0], [158.055405, 999.0], [158.067993, 428.0], [210.048996, 247.0], [210.058899, 658.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 437.1741 Da; putative annotation: N/A; putative formula: C27H23N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338801", "EXTRACTSCAN": "17262", "SCANS": "17262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0003900000-8516429fa553f747ce48"}, "peaks": [[119.050797, 28.0], [145.029602, 29.0], [290.187714, 50.0], [316.167389, 486.0], [317.172089, 26.0], [434.84021, 19.0], [436.225891, 999.0], [437.234009, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 268.1674 Da; putative annotation: N/A; putative formula: C15H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338802", "EXTRACTSCAN": "17263", "SCANS": "17263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3951200000-e2b914d87cc7dcefcc3b"}, "peaks": [[75.010803, 334.0], [85.029602, 119.0], [89.025101, 121.0], [99.005699, 352.0], [129.016098, 950.0], [143.046204, 231.0], [144.044296, 309.0], [159.031006, 162.0], [171.101593, 84.0], [177.041306, 728.0], [188.031204, 176.0], [195.051605, 135.0], [229.143906, 390.0], [237.100693, 396.0], [267.159393, 999.0], [329.22879, 350.0], [445.219604, 814.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 119.0591 Da; putative annotation: N/A; putative formula: C5H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338803", "EXTRACTSCAN": "17264", "SCANS": "17264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1900000000-b0e9ccfd4f34bc605ba5"}, "peaks": [[71.012398, 49.0], [72.007698, 46.0], [74.023201, 28.0], [89.022903, 73.0], [95.012398, 17.0], [113.023102, 259.0], [116.927399, 23.0], [118.049698, 999.0], [119.033897, 19.0], [119.053101, 17.0], [143.033798, 34.0], [161.044601, 251.0], [179.055298, 115.0], [341.109802, 56.0], [460.167694, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 300.13 Da; putative annotation: N/A; putative formula: C25H16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:1115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338804", "EXTRACTSCAN": "17265", "SCANS": "17265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-7920d1e4916391013bb9"}, "peaks": [[59.0131, 38.0], [61.098099, 22.0], [69.871201, 25.0], [71.013199, 28.0], [75.848198, 34.0], [87.008202, 45.0], [89.024002, 27.0], [95.013199, 28.0], [97.028999, 31.0], [107.568703, 29.0], [108.0214, 35.0], [114.936897, 28.0], [115.003502, 38.0], [121.029503, 73.0], [123.045197, 74.0], [129.019394, 54.0], [134.037292, 462.0], [135.044907, 60.0], [137.024399, 76.0], [149.024399, 30.0], [149.060501, 145.0], [167.034698, 35.0], [175.024506, 59.0], [175.174805, 30.0], [176.383606, 30.0], [178.026901, 204.0], [193.050507, 999.0], [194.058502, 66.0], [195.359802, 30.0], [209.081696, 252.0], [211.025696, 32.0], [221.081802, 39.0], [231.437897, 28.0], [429.293091, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 448.3564 Da; putative annotation: N/A; putative formula: C29H44N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096893_n:scan:2240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338805", "EXTRACTSCAN": "17266", "SCANS": "17266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5900100000-e9305e62aadcbaa10d43"}, "peaks": [[59.012299, 483.0], [59.704399, 172.0], [71.012299, 424.0], [73.6091, 181.0], [89.022797, 319.0], [119.0336, 297.0], [121.028198, 999.0], [121.418404, 227.0], [125.0961, 362.0], [127.0401, 212.0], [161.042999, 205.0], [171.102295, 309.0], [259.221893, 214.0], [388.975586, 214.0], [409.966309, 192.0], [482.660309, 254.0], [627.417786, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 132.0422 Da; putative annotation: D-Ribose; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338806", "EXTRACTSCAN": "17267", "SCANS": "17267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9510000000-b0dcec5c0c21610d12ce"}, "peaks": [[53.7742, 82.0], [54.8936, 85.0], [59.012901, 641.0], [59.098801, 80.0], [61.9874, 513.0], [71.012802, 322.0], [73.028503, 91.0], [77.611298, 72.0], [85.028198, 265.0], [87.007599, 321.0], [89.0233, 538.0], [99.925003, 90.0], [101.023399, 198.0], [113.023201, 193.0], [128.034302, 91.0], [131.033707, 114.0], [145.048996, 111.0], [151.025208, 89.0], [159.748505, 83.0], [163.060196, 999.0], [222.9953, 139.0], [295.102692, 430.0], [295.228088, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 72.0211 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338807", "EXTRACTSCAN": "17268", "SCANS": "17268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9450000000-63c1e52a2eec8ae72155"}, "peaks": [[54.665001, 55.0], [57.185101, 51.0], [57.5625, 45.0], [59.012798, 484.0], [62.1819, 45.0], [66.616898, 46.0], [71.012802, 325.0], [75.007797, 64.0], [85.028503, 280.0], [87.007797, 77.0], [89.0233, 545.0], [91.302498, 48.0], [99.007797, 64.0], [101.023499, 78.0], [111.122803, 47.0], [113.023399, 136.0], [115.0392, 79.0], [129.018402, 311.0], [147.029404, 68.0], [162.892899, 76.0], [170.332306, 59.0], [191.951706, 94.0], [223.232697, 53.0], [235.082397, 999.0], [235.112595, 87.0], [235.118103, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 132.042 Da; putative annotation: D-Ribose; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run71:scan:4389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338808", "EXTRACTSCAN": "17269", "SCANS": "17269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-4903000000-6b8264211df247eb4a02"}, "peaks": [[55.4375, 24.0], [59.013199, 157.0], [69.599403, 31.0], [71.013397, 303.0], [72.992996, 29.0], [73.0289, 40.0], [85.029503, 53.0], [87.008202, 31.0], [89.0242, 664.0], [101.024498, 999.0], [113.024597, 145.0], [119.035004, 250.0], [131.034897, 211.0], [131.329605, 25.0], [135.528, 31.0], [143.034195, 62.0], [149.045197, 34.0], [157.593796, 30.0], [161.045395, 112.0], [179.056396, 453.0], [183.011795, 46.0], [186.380493, 34.0], [221.066299, 59.0], [226.4767, 26.0], [235.535599, 27.0], [311.168701, 898.0], [311.204193, 60.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of Arabinose - 30.0 eV (delta mass: 160.0382 Da; putative annotation: \"\"GLUCONO-1,5-LACTONE\"\"; putative formula: C6H8O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338809", "EXTRACTSCAN": "17270", "SCANS": "17270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c9-9800000000-771ef2afb9a1efc43f06"}, "peaks": [[55.017799, 27.0], [57.033501, 36.0], [59.012798, 59.0], [61.9874, 12.0], [69.033501, 11.0], [71.012802, 832.0], [73.028397, 153.0], [83.012802, 52.0], [85.028503, 374.0], [87.007599, 16.0], [89.023399, 138.0], [99.007797, 110.0], [101.023399, 126.0], [113.023399, 100.0], [115.038696, 12.0], [128.034607, 46.0], [131.033997, 505.0], [175.059998, 10.0], [177.076096, 999.0], [265.118896, 17.0], [309.117188, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 102.0307 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338810", "EXTRACTSCAN": "17271", "SCANS": "17271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-3fc65e73b591c46bf4cc"}, "peaks": [[52.787201, 17.0], [53.598499, 21.0], [57.427502, 18.0], [57.945999, 21.0], [59.012501, 606.0], [65.257301, 18.0], [68.4589, 22.0], [71.012398, 442.0], [72.991501, 86.0], [73.027802, 22.0], [74.999397, 18.0], [75.007202, 26.0], [85.028099, 152.0], [87.007103, 47.0], [87.015198, 24.0], [89.023003, 999.0], [95.012398, 24.0], [96.839699, 21.0], [101.023003, 319.0], [109.184303, 25.0], [113.023003, 243.0], [116.070198, 44.0], [119.033699, 276.0], [128.033798, 33.0], [129.102203, 24.0], [131.033707, 32.0], [135.044006, 106.0], [137.022598, 26.0], [143.033203, 27.0], [147.0439, 25.0], [149.045502, 22.0], [161.022995, 64.0], [161.044907, 52.0], [179.033798, 47.0], [179.055099, 79.0], [186.123703, 35.0], [188.412506, 21.0], [197.869003, 21.0], [221.093597, 25.0], [223.296707, 23.0], [230.136398, 21.0], [321.608887, 21.0], [408.31189, 30.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 140.0474 Da; putative annotation: N/A; putative formula: C7H8O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_42_st2a_Amb_3h_5ul_ddms2:scan:3225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338811", "EXTRACTSCAN": "17272", "SCANS": "17272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9500000000-2a108ce6ce8c7a029c69"}, "peaks": [[53.463299, 13.0], [55.017799, 37.0], [57.033401, 21.0], [59.012699, 53.0], [70.5261, 12.0], [71.012703, 271.0], [73.028397, 89.0], [74.536499, 13.0], [76.912201, 13.0], [77.820198, 13.0], [83.012703, 29.0], [85.028297, 128.0], [87.955299, 13.0], [93.033401, 23.0], [95.012703, 28.0], [95.049004, 999.0], [96.9589, 19.0], [99.0075, 16.0], [100.087196, 13.0], [101.0233, 118.0], [111.0439, 26.0], [113.0233, 121.0], [121.028297, 291.0], [123.008102, 14.0], [124.947197, 14.0], [125.023399, 27.0], [139.038895, 283.0], [143.101898, 15.0], [161.044403, 40.0], [162.216095, 16.0], [164.926498, 22.0], [165.962402, 16.0], [218.6763, 14.0], [218.685898, 18.0], [222.578598, 13.0], [230.702805, 15.0], [239.106201, 15.0], [251.353699, 14.0], [259.548492, 14.0], [261.4039, 13.0], [301.092194, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 194.1281 Da; putative annotation: N/A; putative formula: C8H14N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338812", "EXTRACTSCAN": "17273", "SCANS": "17273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-3529000000-a15a9e91cd249770fe33"}, "peaks": [[57.0341, 21.0], [59.013599, 68.0], [71.013802, 105.0], [72.992897, 45.0], [75.004799, 11.0], [75.008598, 158.0], [85.029404, 228.0], [87.008598, 52.0], [89.024101, 39.0], [95.013702, 59.0], [96.9599, 18.0], [99.008598, 60.0], [101.024002, 16.0], [103.0037, 51.0], [107.086601, 16.0], [111.008698, 20.0], [113.024399, 661.0], [113.032799, 11.0], [115.003403, 26.0], [117.018997, 34.0], [129.019196, 46.0], [133.014801, 11.0], [157.014297, 44.0], [175.024796, 172.0], [193.034607, 52.0], [211.134094, 444.0], [257.084686, 11.0], [260.358612, 10.0], [318.565704, 11.0], [319.191406, 928.0], [325.165497, 33.0], [351.85849, 10.0], [369.154388, 50.0], [387.172913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Mercaptomethylbenzimidazole (delta mass: 140.1199 Da; putative annotation: N/A; putative formula: C9H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201904_SW_2041_neg:scan:7393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338813", "EXTRACTSCAN": "17274", "SCANS": "17274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0911000000-e366b14a21c2b17f9d97"}, "peaks": [[70.028198, 12.0], [70.985199, 11.0], [76.251503, 12.0], [78.271797, 11.0], [112.985397, 26.0], [131.061401, 18.0], [147.056198, 126.0], [154.579407, 12.0], [159.056198, 32.0], [162.025604, 323.0], [163.033401, 999.0], [212.425095, 13.0], [235.232895, 13.0], [241.170807, 42.0], [250.2108, 13.0], [259.169586, 19.0], [275.158508, 189.0], [301.546387, 13.0], [303.125, 24.0], [303.1539, 71.0], [303.196808, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 398.1938 Da; putative annotation: N/A; putative formula: C20H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:9505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338814", "EXTRACTSCAN": "17275", "SCANS": "17275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9621000000-4238de41b7930c53cf45"}, "peaks": [[51.127701, 81.0], [53.484299, 83.0], [58.9408, 96.0], [59.013199, 457.0], [62.8372, 94.0], [67.499397, 105.0], [71.013298, 599.0], [81.765099, 96.0], [85.0289, 116.0], [86.863197, 85.0], [89.024002, 999.0], [101.0243, 321.0], [116.154701, 100.0], [121.029602, 119.0], [125.024498, 389.0], [126.9795, 85.0], [131.034897, 205.0], [143.034805, 147.0], [149.045502, 213.0], [150.821793, 98.0], [164.853897, 101.0], [169.014496, 228.0], [207.138702, 510.0], [240.572693, 102.0], [258.196594, 111.0], [312.305511, 103.0], [314.166412, 114.0], [353.223511, 115.0], [364.553497, 107.0], [503.206085, 133.0], [530.288513, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100993 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B (delta mass: 135.9743 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:9433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338815", "EXTRACTSCAN": "17276", "SCANS": "17276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2209300000-da442c6ebc0845384156"}, "peaks": [[50.9813, 31.0], [52.502499, 26.0], [53.769699, 30.0], [60.266701, 30.0], [60.390202, 28.0], [66.770599, 30.0], [66.837097, 27.0], [73.718597, 35.0], [74.799797, 36.0], [75.7929, 33.0], [82.416901, 31.0], [86.507698, 30.0], [91.256401, 38.0], [91.913696, 90.0], [91.957497, 32.0], [115.333099, 37.0], [121.029602, 34.0], [125.0243, 54.0], [145.738403, 34.0], [151.003693, 120.0], [158.417206, 36.0], [169.014206, 114.0], [174.955902, 59.0], [178.998505, 104.0], [271.024811, 81.0], [300.027496, 945.0], [300.999695, 48.0], [301.034912, 999.0], [302.038696, 175.0], [323.018005, 71.0], [391.005005, 39.0], [397.854706, 38.0], [447.092896, 740.0], [448.096497, 235.0], [540.201477, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 274.1208 Da; putative annotation: N/A; putative formula: C16H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338816", "EXTRACTSCAN": "17277", "SCANS": "17277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9831200000-0c61d7015d34310e9f77"}, "peaks": [[55.017899, 165.0], [57.033501, 211.0], [59.012798, 483.0], [71.012802, 266.0], [72.992203, 433.0], [73.028397, 999.0], [75.007599, 270.0], [81.033501, 232.0], [83.012802, 176.0], [85.028297, 252.0], [87.007698, 322.0], [97.028397, 406.0], [99.007599, 244.0], [99.044098, 290.0], [101.023399, 217.0], [107.049301, 199.0], [109.028702, 176.0], [111.0075, 216.0], [111.044197, 288.0], [113.023399, 327.0], [113.059601, 168.0], [115.0392, 180.0], [121.065201, 176.0], [123.043999, 310.0], [125.023903, 171.0], [125.059898, 170.0], [137.059998, 215.0], [147.080704, 161.0], [149.059998, 210.0], [151.075195, 190.0], [153.055298, 166.0], [163.076599, 170.0], [165.055099, 178.0], [175.076096, 160.0], [189.091507, 196.0], [201.091507, 201.0], [215.107803, 169.0], [219.560104, 357.0], [229.086502, 159.0], [243.138702, 229.0], [245.117706, 164.0], [271.133911, 248.0], [273.11319, 231.0], [303.125885, 186.0], [315.123505, 191.0], [347.149689, 195.0], [391.138611, 283.0], [423.165192, 162.0], [467.159607, 540.0], [467.199188, 532.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 227.1278 Da; putative annotation: N/A; putative formula: C10H17N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL32:scan:2304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338817", "EXTRACTSCAN": "17278", "SCANS": "17278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0693-0496200000-3660f6894ed6097a5e04"}, "peaks": [[70.0308, 20.0], [73.041603, 12.0], [96.009903, 110.0], [113.037697, 48.0], [114.018997, 90.0], [114.0924, 26.0], [127.049301, 25.0], [128.035507, 49.0], [129.103195, 195.0], [130.087204, 18.0], [131.047195, 42.0], [140.1082, 17.0], [145.060303, 12.0], [153.101196, 50.0], [155.120193, 12.0], [164.073196, 45.0], [167.118301, 12.0], [179.118103, 21.0], [180.1147, 17.0], [181.104294, 13.0], [183.115204, 97.0], [183.145096, 13.0], [185.134094, 31.0], [200.140793, 59.0], [210.119202, 19.0], [211.107407, 21.0], [212.141998, 23.0], [225.086899, 39.0], [226.119995, 654.0], [240.1465, 40.0], [241.122696, 20.0], [244.130997, 632.0], [257.093414, 15.0], [257.107788, 21.0], [274.128906, 21.0], [286.139709, 87.0], [298.140991, 92.0], [299.128906, 33.0], [316.151703, 999.0], [328.147705, 38.0], [346.161499, 93.0], [362.171814, 18.0], [370.154999, 19.0], [388.159393, 13.0], [388.181793, 73.0], [388.200897, 13.0], [406.184387, 549.0], [406.210114, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 67.0423 Da; putative annotation: N/A; putative formula: C4H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:3994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338818", "EXTRACTSCAN": "17279", "SCANS": "17279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac1-8960000000-ae939751ddbf1bd39d03"}, "peaks": [[57.087399, 107.0], [59.012798, 440.0], [61.987202, 129.0], [62.870201, 110.0], [71.012802, 678.0], [75.052597, 119.0], [78.984802, 153.0], [84.044296, 204.0], [86.766197, 124.0], [90.508698, 141.0], [99.924698, 274.0], [115.002602, 435.0], [130.086395, 731.0], [131.070297, 373.0], [156.065704, 897.0], [158.080704, 169.0], [186.075806, 165.0], [200.091293, 258.0], [202.107803, 379.0], [218.1035, 149.0], [221.222702, 197.0], [228.088394, 156.0], [246.0979, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 161.9684 Da; putative annotation: N/A; putative formula: H-1N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Wash:scan:516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338819", "EXTRACTSCAN": "17280", "SCANS": "17280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hmt-5930000000-44d3549f216f4d90ccc5"}, "peaks": [[56.979301, 26.0], [59.013401, 430.0], [61.987598, 124.0], [71.010002, 33.0], [71.013496, 580.0], [73.028999, 132.0], [83.013496, 114.0], [85.029404, 217.0], [87.008499, 180.0], [89.024399, 428.0], [94.9953, 32.0], [95.013702, 40.0], [95.825798, 27.0], [97.029404, 39.0], [99.008598, 60.0], [101.024399, 908.0], [109.201202, 27.0], [113.024597, 430.0], [119.035103, 119.0], [123.400002, 27.0], [125.024399, 44.0], [131.034897, 31.0], [142.993607, 39.0], [143.034897, 120.0], [146.961594, 35.0], [154.993195, 27.0], [158.002106, 34.0], [159.030106, 34.0], [161.045502, 479.0], [170.988205, 43.0], [174.955597, 43.0], [178.992493, 482.0], [179.055801, 65.0], [192.9897, 173.0], [198.999207, 999.0], [200.002304, 32.0], [207.388, 26.0], [214.995605, 49.0], [219.005402, 619.0], [220.984604, 105.0], [221.067902, 56.0], [235.001297, 28.0], [239.011002, 217.0], [240.990601, 33.0], [242.988907, 127.0], [249.191498, 28.0], [262.995514, 67.0], [263.076508, 37.0], [323.019989, 35.0], [323.097992, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 534.1789 Da; putative annotation: N/A; putative formula: C32H26N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100642_neg:scan:420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338820", "EXTRACTSCAN": "17281", "SCANS": "17281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9400001000-32aec8e71d3b6e9b4310"}, "peaks": [[53.1675, 165.0], [56.0546, 188.0], [59.013, 684.0], [63.362202, 179.0], [63.555401, 194.0], [71.013298, 518.0], [71.027199, 201.0], [79.221901, 213.0], [85.029297, 322.0], [89.023903, 999.0], [91.919403, 388.0], [94.175102, 210.0], [101.0242, 415.0], [109.221703, 219.0], [113.024597, 828.0], [129.645706, 227.0], [157.171997, 224.0], [161.045197, 249.0], [501.123688, 257.0], [637.689514, 244.0], [680.400879, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 186.0892 Da; putative annotation: N/A; putative formula: C9H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:1326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338821", "EXTRACTSCAN": "17282", "SCANS": "17282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbi-9400000000-d8705ef49ae8302f48e4"}, "peaks": [[55.0182, 44.0], [58.005402, 122.0], [59.013302, 498.0], [62.096699, 31.0], [62.300098, 32.0], [62.825699, 35.0], [71.009499, 50.0], [71.013496, 999.0], [72.992699, 146.0], [73.029198, 79.0], [79.957001, 364.0], [83.013802, 115.0], [85.029198, 296.0], [87.008698, 95.0], [89.0243, 694.0], [91.221397, 35.0], [95.179802, 36.0], [101.024597, 632.0], [113.024696, 424.0], [119.035004, 496.0], [143.035095, 61.0], [161.045807, 159.0], [179.056595, 71.0], [183.641693, 37.0], [275.112915, 83.0], [275.168793, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 170.1 Da; putative annotation: N/A; putative formula: C7H14N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-35_NEG:scan:1573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338822", "EXTRACTSCAN": "17283", "SCANS": "17283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0391100000-c9e09ff2ce8446bef3c0"}, "peaks": [[123.617401, 84.0], [125.097, 92.0], [127.305901, 98.0], [129.005295, 78.0], [141.091995, 88.0], [173.081406, 81.0], [176.558197, 86.0], [187.096298, 729.0], [189.076401, 249.0], [197.624603, 92.0], [203.093704, 150.0], [212.796707, 84.0], [213.684006, 83.0], [217.1082, 88.0], [245.103104, 410.0], [247.1185, 95.0], [254.363998, 95.0], [261.111511, 101.0], [261.133209, 418.0], [262.977112, 97.0], [263.111908, 999.0], [273.136414, 211.0], [277.131012, 229.0], [279.147308, 82.0], [291.145508, 649.0], [298.919312, 80.0], [349.349213, 79.0], [359.207611, 175.0], [373.187286, 89.0], [378.058289, 81.0], [378.366608, 90.0], [415.199585, 347.0], [415.237488, 104.0], [433.143707, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 122.0369 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_014:scan:1434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338823", "EXTRACTSCAN": "17284", "SCANS": "17284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-9600000000-8c6ae184f2190e2c1dd6"}, "peaks": [[57.033298, 606.0], [58.315201, 340.0], [59.012699, 920.0], [70.9254, 326.0], [71.012497, 341.0], [72.991699, 943.0], [79.0327, 301.0], [85.028801, 616.0], [87.007004, 999.0], [90.3237, 311.0], [95.049301, 400.0], [96.592903, 365.0], [97.028801, 384.0], [111.043297, 566.0], [112.890602, 315.0], [113.024696, 462.0], [123.079803, 395.0], [125.059196, 537.0], [135.080307, 358.0], [137.060593, 377.0], [139.039398, 433.0], [139.073898, 312.0], [147.079803, 507.0], [165.090103, 990.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 53.9777 Da; putative annotation: N/A; putative formula: CH-1N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_5_T10_NEG:scan:3210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338824", "EXTRACTSCAN": "17285", "SCANS": "17285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-c4b3395bfd59ac09a3b4"}, "peaks": [[69.033096, 66.0], [69.033699, 120.0], [69.034203, 165.0], [69.034698, 135.0], [69.035301, 79.0], [69.035797, 26.0], [72.007301, 49.0], [72.007896, 107.0], [72.008499, 169.0], [72.009102, 178.0], [72.009697, 116.0], [72.010201, 56.0], [94.0289, 23.0], [94.0298, 28.0], [94.030602, 23.0], [122.022003, 69.0], [122.0233, 126.0], [122.024498, 174.0], [122.025803, 147.0], [122.0271, 89.0], [122.028397, 35.0], [123.031799, 24.0], [123.033096, 23.0], [147.0401, 60.0], [147.041794, 183.0], [147.043503, 313.0], [147.045197, 390.0], [147.046906, 292.0], [147.048492, 167.0], [147.050201, 58.0], [164.064407, 55.0], [164.066406, 224.0], [164.068405, 545.0], [164.070404, 892.0], [164.072403, 999.0], [164.074295, 690.0], [164.076294, 365.0], [164.078293, 113.0], [164.080307, 36.0], [192.060593, 78.0], [192.063095, 164.0], [192.065598, 257.0], [192.068207, 260.0], [192.070694, 167.0], [192.073196, 81.0], [211.655807, 22.0], [236.052597, 33.0], [236.056107, 44.0], [236.059494, 39.0], [236.062897, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309420 Benzyl alcohol + Hex-Hex (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run573:scan:3303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338825", "EXTRACTSCAN": "17286", "SCANS": "17286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4410900000-78d0d222b4d79fccf539"}, "peaks": [[59.013199, 67.0], [71.013298, 183.0], [73.028999, 47.0], [83.013397, 25.0], [85.029297, 68.0], [89.0243, 41.0], [95.013603, 16.0], [99.008698, 25.0], [101.024399, 197.0], [113.024399, 85.0], [119.034698, 25.0], [125.0242, 14.0], [143.035004, 13.0], [159.030106, 21.0], [161.045593, 112.0], [167.034897, 17.0], [179.056595, 16.0], [269.102905, 122.0], [311.16861, 64.0], [431.155701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 404.3128 Da; putative annotation: N/A; putative formula: C26H46O-1P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338826", "EXTRACTSCAN": "17287", "SCANS": "17287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9500210000-754a11e5364605a90550"}, "peaks": [[52.894402, 55.0], [53.642399, 54.0], [54.167, 52.0], [55.0182, 104.0], [57.033798, 67.0], [59.013302, 739.0], [62.985298, 57.0], [71.013298, 927.0], [73.0289, 290.0], [83.013397, 105.0], [85.029198, 434.0], [89.024002, 234.0], [91.890297, 84.0], [101.0242, 999.0], [108.408699, 70.0], [113.024696, 404.0], [142.874405, 71.0], [143.034698, 76.0], [159.029999, 79.0], [161.045197, 409.0], [223.459198, 78.0], [403.304596, 774.0], [405.112305, 76.0], [447.717712, 68.0], [474.392212, 71.0], [565.356079, 620.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 257.1265 Da; putative annotation: N/A; putative formula: C12H19NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_QC_Neg_MS2_rep1:scan:1149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338827", "EXTRACTSCAN": "17288", "SCANS": "17288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6910000000-7373913c9a4b2cbb09ef"}, "peaks": [[57.034599, 21.0], [59.013802, 494.0], [65.039703, 11.0], [69.034599, 38.0], [71.013802, 146.0], [73.029503, 930.0], [75.008797, 38.0], [83.013802, 285.0], [83.050102, 13.0], [85.029404, 149.0], [87.008698, 39.0], [89.024399, 277.0], [97.065903, 29.0], [99.045097, 43.0], [101.024399, 961.0], [103.040001, 999.0], [109.029503, 50.0], [113.024399, 588.0], [113.060699, 12.0], [117.055702, 11.0], [125.024399, 27.0], [127.040001, 102.0], [131.035004, 210.0], [140.108093, 145.0], [145.050598, 410.0], [148.956696, 12.0], [149.045593, 14.0], [157.050598, 14.0], [175.061096, 86.0], [184.0979, 47.0], [201.070999, 72.0], [202.078796, 294.0], [203.081802, 25.0], [203.087204, 36.0], [279.856812, 21.0], [316.139893, 48.0], [334.150787, 118.0], [376.161407, 84.0], [402.177002, 53.0], [420.187195, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(1H-Benzimidazol-2-ylsulfanyl)furan--2-carbaldehyde (delta mass: 43.9963 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_003:scan:2916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338828", "EXTRACTSCAN": "17289", "SCANS": "17289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-bd2c511679892ba3b986"}, "peaks": [[50.602901, 64.0], [187.036301, 78.0], [199.037994, 298.0], [215.033905, 105.0], [243.027496, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 42.9934 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098499_n:scan:554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338829", "EXTRACTSCAN": "17290", "SCANS": "17290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-6b51b26419c63e513af4"}, "peaks": [[61.815399, 50.0], [67.874901, 55.0], [83.489601, 58.0], [87.3246, 53.0], [89.1409, 59.0], [95.657501, 54.0], [119.500603, 59.0], [137.023407, 173.0], [142.055206, 62.0], [147.031403, 71.0], [158.949799, 130.0], [160.039307, 100.0], [162.054703, 999.0], [164.995193, 58.0], [188.035004, 74.0], [205.050705, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid (delta mass: 1.9218 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338830", "EXTRACTSCAN": "17291", "SCANS": "17291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe3-9800400000-7213839ba97062adee04"}, "peaks": [[71.012604, 721.0], [72.0159, 50.0], [72.991798, 58.0], [73.028297, 123.0], [83.012703, 93.0], [85.028297, 231.0], [86.031601, 18.0], [87.007401, 44.0], [89.0233, 999.0], [90.026497, 60.0], [95.012802, 57.0], [99.0075, 71.0], [101.0233, 990.0], [102.026703, 108.0], [111.043999, 25.0], [113.0233, 469.0], [114.026802, 43.0], [119.033897, 467.0], [120.037498, 41.0], [125.023399, 23.0], [131.034103, 31.0], [143.034195, 34.0], [149.044403, 28.0], [159.0289, 26.0], [161.0448, 80.0], [179.055801, 18.0], [185.021606, 11.0], [189.127808, 37.0], [213.001999, 11.0], [219.139099, 55.0], [220.142502, 11.0], [236.926498, 11.0], [237.150299, 54.0], [280.915985, 21.0], [281.140503, 19.0], [443.192902, 737.0], [444.196198, 412.0], [445.197815, 110.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 88.016 Da; putative annotation: N/A; putative formula: C3H4O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338831", "EXTRACTSCAN": "17292", "SCANS": "17292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8960000000-6e0508f10bf5d1a7fa85"}, "peaks": [[59.012501, 92.0], [69.033302, 35.0], [71.012497, 289.0], [72.991699, 116.0], [73.028099, 88.0], [75.0075, 40.0], [80.964104, 36.0], [83.048897, 29.0], [85.028198, 168.0], [87.0075, 670.0], [87.043999, 44.0], [89.023102, 80.0], [90.932297, 70.0], [97.028198, 58.0], [99.007599, 31.0], [99.0439, 58.0], [101.023201, 177.0], [101.922997, 30.0], [103.002502, 48.0], [105.017998, 84.0], [105.919502, 43.0], [113.023201, 100.0], [115.002502, 240.0], [115.039001, 57.0], [115.919502, 30.0], [117.9179, 55.0], [123.043999, 52.0], [125.059502, 36.0], [127.038902, 41.0], [129.018097, 78.0], [131.034103, 62.0], [133.013199, 270.0], [139.038605, 34.0], [141.054901, 28.0], [143.033493, 42.0], [145.012894, 64.0], [159.0289, 32.0], [160.9384, 64.0], [161.044601, 233.0], [169.049896, 28.0], [175.060699, 29.0], [187.061005, 46.0], [189.039795, 28.0], [202.949402, 93.0], [203.056, 30.0], [205.070297, 52.0], [231.050705, 153.0], [249.027206, 40.0], [249.061707, 999.0], [249.100998, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 139.0631 Da; putative annotation: N/A; putative formula: C7H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338832", "EXTRACTSCAN": "17293", "SCANS": "17293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9310000000-0ae9bcfbfe3df2005696"}, "peaks": [[59.013599, 999.0], [61.9879, 63.0], [71.013702, 292.0], [85.029198, 119.0], [101.024002, 124.0], [113.0242, 111.0], [113.409698, 41.0], [161.045303, 343.0], [217.507507, 74.0], [217.526901, 56.0], [242.734695, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4E,6E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethylocta-4,6-dienoic acid (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:8492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338833", "EXTRACTSCAN": "17294", "SCANS": "17294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9611000000-8ded552f335199874fb6"}, "peaks": [[59.013, 671.0], [63.397499, 77.0], [63.786098, 82.0], [69.762001, 80.0], [71.013199, 438.0], [81.800499, 87.0], [82.293503, 96.0], [86.181702, 121.0], [87.575897, 103.0], [89.023903, 999.0], [90.568298, 89.0], [101.024399, 273.0], [101.846802, 90.0], [106.246201, 101.0], [108.918701, 102.0], [108.937202, 90.0], [113.024597, 207.0], [113.267403, 93.0], [119.035004, 317.0], [120.991096, 107.0], [121.014297, 95.0], [123.538597, 97.0], [124.4291, 93.0], [141.091507, 100.0], [179.923996, 105.0], [190.365204, 96.0], [201.386703, 105.0], [281.268585, 102.0], [281.947815, 106.0], [289.421692, 109.0], [310.902893, 102.0], [321.025391, 125.0], [325.088196, 111.0], [383.595612, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 654.3677 Da; putative annotation: N/A; putative formula: C41H54N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338834", "EXTRACTSCAN": "17295", "SCANS": "17295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9700000100-91fd3d8911b1a450dd99"}, "peaks": [[59.012901, 953.0], [60.533699, 71.0], [66.228104, 76.0], [71.013, 999.0], [73.028702, 240.0], [79.120796, 70.0], [83.0131, 161.0], [85.028702, 355.0], [87.007896, 101.0], [89.023598, 659.0], [90.294197, 67.0], [95.013, 130.0], [95.748001, 78.0], [97.028999, 97.0], [99.008003, 174.0], [101.023697, 938.0], [107.883598, 75.0], [111.259804, 75.0], [113.023697, 898.0], [116.927902, 309.0], [119.034302, 292.0], [124.0158, 125.0], [125.023903, 141.0], [132.017105, 74.0], [143.034607, 200.0], [144.566299, 70.0], [161.045197, 229.0], [163.942703, 86.0], [221.066498, 132.0], [399.481903, 80.0], [467.300995, 203.0], [611.344727, 121.0], [629.357117, 331.0], [773.399109, 417.0], [791.408875, 340.0], [833.42041, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 414.2253 Da; putative annotation: N/A; putative formula: C21H34O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_4_5ul:scan:6019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338835", "EXTRACTSCAN": "17296", "SCANS": "17296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wb9-9854230000-b622eec5506c3c6b7303"}, "peaks": [[50.983898, 166.0], [56.927502, 154.0], [57.642899, 184.0], [71.012703, 514.0], [71.131302, 158.0], [73.028397, 276.0], [85.028198, 210.0], [87.051804, 175.0], [89.0233, 182.0], [90.3433, 184.0], [91.320297, 184.0], [97.035004, 180.0], [101.0233, 554.0], [109.053001, 165.0], [113.0233, 420.0], [119.033798, 189.0], [130.845001, 211.0], [148.182693, 196.0], [155.649902, 172.0], [161.044403, 480.0], [205.641602, 179.0], [207.667007, 168.0], [215.814697, 533.0], [246.290604, 182.0], [261.200409, 170.0], [264.400909, 174.0], [297.855804, 168.0], [303.495392, 358.0], [303.515594, 373.0], [397.222412, 494.0], [411.013794, 186.0], [422.026703, 196.0], [471.107788, 204.0], [484.407104, 175.0], [529.265076, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 230.0404 Da; putative annotation: N/A; putative formula: C7H13N4O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:4774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338836", "EXTRACTSCAN": "17297", "SCANS": "17297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2901000000-3a3e61c492df6e1460a7"}, "peaks": [[53.882599, 27.0], [54.0005, 28.0], [57.531898, 30.0], [61.444401, 29.0], [61.9869, 170.0], [73.925903, 28.0], [76.371399, 28.0], [78.108398, 34.0], [87.007301, 46.0], [92.179398, 71.0], [97.206497, 35.0], [98.494301, 38.0], [99.505096, 31.0], [112.984398, 42.0], [116.883797, 34.0], [119.945801, 38.0], [123.043999, 60.0], [125.023102, 58.0], [146.964493, 120.0], [153.165298, 33.0], [167.034302, 112.0], [167.404297, 37.0], [178.144394, 35.0], [179.034195, 335.0], [196.060699, 999.0], [197.064102, 120.0], [204.956207, 84.0], [248.513, 35.0], [358.11441, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 494.2876 Da; putative annotation: N/A; putative formula: C27H42O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:12529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338837", "EXTRACTSCAN": "17298", "SCANS": "17298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-9801000000-4f9a433507ee40a6b086"}, "peaks": [[50.211899, 112.0], [50.381802, 127.0], [59.0131, 512.0], [59.820099, 116.0], [63.438301, 161.0], [65.1492, 129.0], [65.8741, 117.0], [66.3983, 120.0], [68.072403, 123.0], [69.307098, 127.0], [71.013199, 673.0], [72.908302, 148.0], [73.0289, 220.0], [73.651703, 107.0], [74.750397, 142.0], [79.837097, 137.0], [83.560898, 193.0], [84.404999, 137.0], [84.448303, 124.0], [84.529404, 150.0], [85.0289, 194.0], [89.024002, 941.0], [99.008598, 168.0], [101.024101, 999.0], [103.422699, 130.0], [112.985497, 859.0], [113.0243, 406.0], [120.122398, 145.0], [128.332703, 138.0], [131.034698, 628.0], [149.045303, 309.0], [149.701508, 150.0], [161.045395, 214.0], [164.767303, 154.0], [191.056, 401.0], [312.31131, 157.0], [322.417206, 140.0], [356.912689, 151.0], [395.206909, 154.0], [423.443298, 148.0], [465.285706, 212.0], [542.257385, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 756.472 Da; putative annotation: N/A; putative formula: C39H72N4O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.518000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G2_RG2_01_8500:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338838", "EXTRACTSCAN": "17299", "SCANS": "17299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1900000050-361bb9ff20e0b1e6206b"}, "peaks": [[71.015999, 45.0], [73.028099, 20.0], [83.018402, 22.0], [85.030296, 70.0], [86.000198, 19.0], [89.025703, 26.0], [95.012199, 25.0], [99.009201, 35.0], [101.024696, 283.0], [113.024498, 334.0], [119.037697, 18.0], [121.029297, 545.0], [122.033501, 12.0], [131.035202, 75.0], [143.034302, 62.0], [149.0466, 19.0], [159.0298, 87.0], [160.031998, 14.0], [161.045502, 713.0], [162.047607, 14.0], [179.0578, 95.0], [262.138489, 10.0], [441.345886, 11.0], [457.026703, 11.0], [473.364807, 19.0], [555.36438, 11.0], [573.388123, 11.0], [602.11322, 10.0], [605.396179, 14.0], [673.41571, 12.0], [709.439026, 155.0], [710.442383, 48.0], [753.421387, 20.0], [871.380981, 16.0], [871.487671, 999.0], [872.491882, 279.0], [873.493286, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 136.0884 Da; putative annotation: N/A; putative formula: C9H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B6:scan:427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338839", "EXTRACTSCAN": "17300", "SCANS": "17300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9110000000-8d17f0eb14c72f1e829a"}, "peaks": [[54.224499, 340.0], [55.689098, 346.0], [59.013199, 999.0], [61.594002, 330.0], [70.4739, 336.0], [71.013702, 496.0], [71.172401, 345.0], [73.029099, 356.0], [75.196602, 349.0], [76.9515, 355.0], [81.034401, 404.0], [83.049698, 441.0], [85.029099, 419.0], [89.0243, 478.0], [99.008904, 437.0], [110.115303, 368.0], [135.4375, 385.0], [145.050598, 438.0], [249.313797, 416.0], [299.151611, 858.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Decyl beta-D-glucopyranoside (delta mass: 178.0473 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:11906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338840", "EXTRACTSCAN": "17301", "SCANS": "17301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i6r-8914000000-2589b5ad38501f02f75d"}, "peaks": [[51.365501, 118.0], [53.2817, 140.0], [55.9053, 123.0], [59.013199, 450.0], [64.113297, 130.0], [71.013298, 487.0], [73.0289, 265.0], [85.029099, 368.0], [87.008003, 162.0], [89.023903, 165.0], [99.008698, 176.0], [101.0243, 794.0], [112.985603, 175.0], [113.024498, 456.0], [116.834198, 135.0], [143.906204, 167.0], [161.045303, 328.0], [166.0392, 157.0], [169.014999, 252.0], [170.680603, 167.0], [193.908905, 169.0], [231.223007, 152.0], [243.222, 167.0], [306.50351, 161.0], [319.212402, 999.0], [332.734314, 187.0], [493.520111, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 3.9149 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-rf:scan:213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338841", "EXTRACTSCAN": "17302", "SCANS": "17302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-848b33a125d9242303ae"}, "peaks": [[79.956497, 17.0], [80.958702, 33.0], [96.956299, 15.0], [183.005798, 41.0], [325.186401, 999.0], [329.108612, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 208.0835 Da; putative annotation: N/A; putative formula: C10H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.30.LWS1_neg:scan:1975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338842", "EXTRACTSCAN": "17303", "SCANS": "17303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066s-0900000000-cea0f023e3a8ac16364e"}, "peaks": [[101.023903, 192.0], [108.021301, 734.0], [109.028801, 105.0], [112.986603, 82.0], [117.034798, 99.0], [123.0448, 398.0], [134.037201, 428.0], [145.028793, 230.0], [146.039093, 117.0], [149.060806, 470.0], [150.065094, 104.0], [152.011597, 305.0], [162.030807, 215.0], [167.033905, 999.0], [171.1492, 125.0], [177.056198, 112.0], [195.065796, 109.0], [287.160004, 171.0], [317.175903, 106.0], [329.089996, 219.0], [331.108093, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU123851 MEHP|2-(((2-Ethylhexyl)oxy)carbonyl)benzoic acid|2-(2-ethylhexoxycarbonyl)benzoic acid (delta mass: 39.9911 Da; putative annotation: N/A; putative formula: C2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_1c:scan:2296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338843", "EXTRACTSCAN": "17304", "SCANS": "17304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0984000000-4604fdac4aa5285354d5"}, "peaks": [[59.0126, 35.0], [78.957703, 41.0], [96.958702, 40.0], [99.007401, 38.0], [107.048897, 62.0], [108.020203, 30.0], [116.927101, 123.0], [121.028099, 581.0], [122.031303, 26.0], [125.095802, 128.0], [127.111397, 415.0], [128.1147, 28.0], [129.126999, 27.0], [134.035904, 912.0], [135.038696, 37.0], [135.044403, 26.0], [147.007294, 81.0], [160.891296, 130.0], [161.020599, 117.0], [161.892593, 56.0], [163.111404, 27.0], [181.121994, 153.0], [186.999893, 417.0], [187.0961, 37.0], [194.904602, 33.0], [201.111404, 29.0], [205.1586, 48.0], [207.101196, 211.0], [225.111893, 999.0], [226.115295, 81.0], [232.923492, 33.0], [233.153595, 105.0], [243.122299, 28.0], [272.209198, 51.0], [273.184998, 28.0], [273.22229, 26.0], [277.143188, 875.0], [278.146606, 101.0], [280.824799, 30.0], [298.245392, 45.0], [298.835999, 83.0], [298.869995, 300.0], [299.148499, 61.0], [299.835999, 46.0], [316.198486, 605.0], [316.255707, 352.0], [316.88269, 187.0], [317.173615, 27.0], [317.212006, 348.0], [317.257904, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 328.1691 Da; putative annotation: N/A; putative formula: C21H20N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8254:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338844", "EXTRACTSCAN": "17305", "SCANS": "17305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-2898200000-858c03dc48550879ecad"}, "peaks": [[93.036301, 249.0], [189.093994, 999.0], [221.1185, 165.0], [233.117096, 116.0], [242.942398, 129.0], [258.162506, 116.0], [295.137085, 532.0], [322.606415, 80.0], [327.163391, 755.0], [328.148407, 98.0], [382.691193, 62.0], [412.844696, 39.0], [456.817291, 110.0], [457.209595, 109.0], [543.000671, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 248.1175 Da; putative annotation: N/A; putative formula: C14H12N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:2145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338845", "EXTRACTSCAN": "17306", "SCANS": "17306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2690000000-1150141b0df7899c0e9a"}, "peaks": [[59.012402, 161.0], [80.963997, 98.0], [83.012703, 47.0], [83.225403, 41.0], [89.0233, 52.0], [100.038803, 317.0], [101.022499, 204.0], [104.468201, 35.0], [116.015701, 205.0], [127.845703, 39.0], [160.299194, 38.0], [166.327103, 43.0], [203.118805, 95.0], [247.107895, 999.0], [258.085785, 58.0], [283.093994, 90.0], [285.366302, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 709.2466 Da; putative annotation: N/A; putative formula: C32H39N9O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:1084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338846", "EXTRACTSCAN": "17307", "SCANS": "17307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qd-2922010000-bc58ecf7f502713f3c0d"}, "peaks": [[61.806999, 12.0], [71.012299, 176.0], [73.027901, 84.0], [85.028099, 126.0], [89.023003, 201.0], [90.126198, 13.0], [92.656502, 31.0], [92.662498, 46.0], [93.256203, 14.0], [101.023003, 271.0], [111.007301, 14.0], [113.023201, 341.0], [125.987701, 14.0], [131.033905, 999.0], [131.506104, 12.0], [137.187897, 14.0], [149.044495, 314.0], [180.065399, 94.0], [191.055893, 953.0], [191.069397, 17.0], [191.073807, 17.0], [203.056, 63.0], [233.067505, 136.0], [245.067001, 88.0], [263.078186, 296.0], [281.088593, 135.0], [305.086609, 28.0], [317.090912, 15.0], [323.098297, 29.0], [335.099213, 83.0], [359.099792, 27.0], [366.538788, 15.0], [377.110107, 119.0], [395.120911, 565.0], [395.173889, 14.0], [437.133209, 30.0], [467.141907, 17.0], [479.147095, 16.0], [527.163574, 389.0], [587.186218, 18.0], [670.914673, 15.0], [786.813416, 16.0], [841.969421, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S3_W1:scan:2489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338847", "EXTRACTSCAN": "17308", "SCANS": "17308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rl-2900000000-16abb55bbdf53d9e12fd"}, "peaks": [[56.014801, 36.0], [59.015099, 140.0], [67.021004, 60.0], [71.013603, 164.0], [83.024498, 462.0], [84.043198, 22.0], [85.043602, 45.0], [95.026604, 24.0], [97.0392, 216.0], [103.057899, 25.0], [112.026604, 232.0], [113.034798, 556.0], [125.0355, 719.0], [139.013504, 57.0], [139.049896, 57.0], [139.060394, 43.0], [141.0672, 679.0], [167.050293, 189.0], [185.056107, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 108.0218 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S1_W1:scan:552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338848", "EXTRACTSCAN": "17309", "SCANS": "17309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdj-1910000000-dbe9568802d227f80978"}, "peaks": [[55.019299, 32.0], [59.014, 528.0], [73.0289, 30.0], [79.019997, 17.0], [81.034103, 35.0], [85.028999, 56.0], [87.008598, 92.0], [87.045097, 69.0], [89.022697, 25.0], [93.055099, 35.0], [95.049004, 23.0], [97.029404, 39.0], [97.039001, 28.0], [97.068802, 21.0], [99.047501, 27.0], [107.0495, 54.0], [109.031303, 20.0], [111.008301, 45.0], [111.0438, 27.0], [113.024002, 114.0], [121.032204, 24.0], [123.009903, 68.0], [123.0448, 102.0], [124.016998, 27.0], [124.039703, 48.0], [125.024399, 973.0], [125.072403, 34.0], [135.046005, 114.0], [136.017395, 34.0], [137.0242, 66.0], [137.059601, 31.0], [139.039703, 55.0], [143.035507, 26.0], [149.022797, 38.0], [150.034897, 26.0], [151.007202, 23.0], [151.040497, 123.0], [153.066803, 999.0], [157.051407, 221.0], [165.019699, 21.0], [167.034195, 115.0], [169.051407, 43.0], [179.035507, 416.0], [185.0466, 22.0], [195.035797, 19.0], [197.045807, 853.0], [221.053207, 24.0], [239.056198, 33.0], [257.066406, 633.0], [257.096313, 17.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLACETATE\"\" (delta mass: 154.0396 Da; putative annotation: N/A; putative formula: C7H2N6O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run658:scan:1238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338849", "EXTRACTSCAN": "17310", "SCANS": "17310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1921000000-0fa3a0b831b4bfbd2fe7"}, "peaks": [[59.013699, 111.0], [63.046398, 16.0], [68.998199, 16.0], [71.013802, 41.0], [73.029404, 91.0], [77.148697, 16.0], [83.014, 27.0], [85.029701, 19.0], [87.008698, 70.0], [93.034302, 15.0], [93.686798, 17.0], [96.960098, 187.0], [99.008797, 130.0], [101.024399, 99.0], [108.021698, 448.0], [109.029602, 65.0], [111.008797, 149.0], [113.024498, 52.0], [115.707001, 15.0], [119.050301, 52.0], [121.029701, 45.0], [123.045197, 151.0], [126.273499, 16.0], [127.003899, 29.0], [129.019394, 116.0], [132.773895, 18.0], [141.019806, 27.0], [152.011597, 999.0], [157.014404, 46.0], [159.029999, 445.0], [159.042007, 16.0], [161.0457, 17.0], [167.035095, 967.0], [167.047302, 25.0], [173.499603, 59.0], [185.081696, 21.0], [193.753098, 16.0], [200.542496, 16.0], [202.078796, 630.0], [202.095901, 167.0], [202.100693, 87.0], [202.107407, 54.0], [241.108597, 69.0], [249.4823, 19.0], [268.442505, 18.0], [275.11441, 34.0], [321.028809, 76.0], [321.065704, 320.0], [321.119385, 56.0], [321.155792, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 152.0483 Da; putative annotation: N/A; putative formula: C9H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:1114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338850", "EXTRACTSCAN": "17311", "SCANS": "17311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-9283330800-7cd5413ab02b1aa7a55e"}, "peaks": [[55.505798, 92.0], [57.806, 105.0], [59.0131, 226.0], [71.013199, 188.0], [71.949997, 115.0], [77.703499, 110.0], [85.955399, 141.0], [89.023903, 128.0], [101.023903, 170.0], [125.025299, 140.0], [219.998795, 159.0], [228.872498, 134.0], [299.16449, 696.0], [301.930603, 144.0], [309.590912, 138.0], [394.698212, 159.0], [461.220215, 453.0], [593.260315, 411.0], [725.300171, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 566.204 Da; putative annotation: N/A; putative formula: C27H31N6O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338851", "EXTRACTSCAN": "17312", "SCANS": "17312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9500000000-89f14f14e352c2d8b95d"}, "peaks": [[59.014198, 715.0], [71.014297, 413.0], [89.024902, 999.0], [98.432701, 146.0], [101.024498, 239.0], [119.035599, 450.0], [179.0569, 458.0], [195.066803, 151.0], [243.2715, 142.0], [448.225311, 152.0], [512.956787, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 606.1091 Da; putative annotation: N/A; putative formula: C25H26N4O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096832_n:scan:146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338852", "EXTRACTSCAN": "17313", "SCANS": "17313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9600000000-9c05c6a43431d3652dc3"}, "peaks": [[51.541698, 55.0], [52.252899, 69.0], [55.5779, 57.0], [59.012501, 104.0], [60.502499, 62.0], [66.718201, 62.0], [71.012199, 151.0], [73.028, 170.0], [74.026001, 75.0], [77.214996, 67.0], [77.402397, 61.0], [80.743103, 61.0], [85.2892, 75.0], [87.007401, 72.0], [89.022797, 330.0], [90.058098, 63.0], [96.958702, 999.0], [101.022903, 120.0], [113.022598, 101.0], [117.017998, 660.0], [118.021301, 101.0], [118.634598, 67.0], [119.033798, 141.0], [140.213806, 72.0], [156.828705, 87.0], [161.044998, 118.0], [179.055099, 222.0], [190.963196, 82.0], [205.076706, 78.0], [264.784698, 79.0], [383.118988, 158.0], [503.063995, 91.0], [648.544922, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 312.2335 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:9893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338853", "EXTRACTSCAN": "17314", "SCANS": "17314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fal-0019664000-9fb9e1859074c9c15f3e"}, "peaks": [[101.0243, 81.0], [127.868698, 12.0], [171.099899, 40.0], [201.118607, 15.0], [211.138199, 45.0], [241.1436, 138.0], [253.147705, 33.0], [311.222687, 54.0], [329.233185, 999.0], [334.231201, 19.0], [355.153687, 39.0], [371.24411, 391.0], [371.274414, 99.0], [401.253387, 251.0], [431.2677, 345.0], [431.279602, 33.0], [491.291199, 540.0], [533.271912, 74.0], [533.300415, 675.0], [561.144287, 97.0], [575.291321, 49.0], [575.333618, 74.0], [590.314026, 174.0], [593.336914, 25.0], [607.24823, 25.0], [607.336914, 50.0], [653.343323, 397.0], [653.362305, 233.0], [653.408386, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 307.084 Da; putative annotation: N/A; putative formula: C10H17N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH4_1:scan:688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338854", "EXTRACTSCAN": "17315", "SCANS": "17315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-2911000000-631531892d75e8faa362"}, "peaks": [[54.034901, 75.0], [65.236397, 76.0], [70.4021, 274.0], [70.539597, 71.0], [74.777496, 70.0], [85.028099, 103.0], [87.0075, 139.0], [97.716202, 83.0], [100.889099, 82.0], [111.007401, 999.0], [113.317001, 76.0], [129.018402, 179.0], [147.030197, 124.0], [173.009705, 109.0], [180.016907, 85.0], [191.019104, 979.0], [193.323395, 89.0], [234.371506, 82.0], [254.077393, 94.0], [257.605591, 80.0], [264.80011, 88.0], [328.060791, 248.0], [350.038696, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 15.9939 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_13:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338855", "EXTRACTSCAN": "17316", "SCANS": "17316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-b89226e84fd7c29d1350"}, "peaks": [[57.196098, 21.0], [59.012501, 95.0], [69.270897, 20.0], [73.132202, 26.0], [83.023499, 99.0], [132.045593, 22.0], [135.044098, 159.0], [160.0383, 222.0], [161.046295, 36.0], [162.055206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 76.1496 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_29:scan:26730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338856", "EXTRACTSCAN": "17317", "SCANS": "17317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0004900000-4bd575e3be9db190963b"}, "peaks": [[137.187393, 66.0], [170.381699, 66.0], [315.158508, 611.0], [355.154907, 644.0], [385.179901, 716.0], [389.304291, 348.0], [405.30481, 217.0], [406.63031, 138.0], [407.28421, 315.0], [449.143799, 552.0], [449.1539, 388.0], [449.157288, 513.0], [449.160706, 361.0], [449.19101, 66.0], [449.288605, 999.0], [449.332397, 677.0], [449.409912, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 198.277 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34RM_BESC-351-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run862:scan:581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338857", "EXTRACTSCAN": "17318", "SCANS": "17318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-1900121000-a4f7c0903b83566cf926"}, "peaks": [[57.975101, 16.0], [59.013199, 40.0], [71.013397, 78.0], [73.028999, 14.0], [81.0345, 44.0], [83.049896, 442.0], [85.029297, 34.0], [92.071404, 18.0], [93.0345, 131.0], [101.024399, 101.0], [109.029602, 599.0], [111.045197, 869.0], [113.024399, 59.0], [121.029503, 83.0], [123.045303, 884.0], [127.039902, 36.0], [135.045197, 14.0], [137.024506, 422.0], [143.0345, 23.0], [155.035202, 770.0], [161.0457, 211.0], [173.0457, 39.0], [179.034607, 23.0], [267.088593, 13.0], [271.0849, 12.0], [285.098389, 88.0], [299.076996, 97.0], [317.087006, 65.0], [397.170288, 11.0], [405.119812, 206.0], [423.130005, 457.0], [449.107788, 70.0], [455.12149, 44.0], [475.873413, 10.0], [476.424713, 11.0], [561.161926, 999.0], [562.164795, 31.0], [621.407715, 531.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monobutyl phthalate (delta mass: 312.0582 Da; putative annotation: N/A; putative formula: C16H14N2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix503_neg_CE45:scan:4028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338858", "EXTRACTSCAN": "17319", "SCANS": "17319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9530000000-c4057732c7a8e67c9e72"}, "peaks": [[50.563999, 83.0], [52.915199, 87.0], [53.737598, 99.0], [62.057899, 88.0], [68.696701, 102.0], [69.034103, 362.0], [71.049896, 999.0], [72.160698, 82.0], [78.558998, 93.0], [84.990501, 121.0], [121.029297, 438.0], [134.037201, 189.0], [139.208496, 97.0], [139.510193, 85.0], [141.071198, 99.0], [149.096802, 141.0], [177.091995, 205.0], [193.221802, 99.0], [213.630203, 108.0], [213.641403, 98.0], [221.081497, 479.0], [279.553802, 101.0], [409.782593, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 113.0481 Da; putative annotation: N/A; putative formula: C5H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338859", "EXTRACTSCAN": "17320", "SCANS": "17320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdr-9343000000-f8ecdfdd0ce63ee3a14e"}, "peaks": [[58.0289, 172.0], [59.013, 175.0], [59.3815, 112.0], [69.0336, 250.0], [69.1717, 132.0], [71.012802, 175.0], [72.992104, 413.0], [75.007797, 999.0], [75.5784, 121.0], [85.028503, 276.0], [86.024002, 154.0], [87.007698, 674.0], [97.028503, 311.0], [99.007896, 163.0], [101.023399, 180.0], [112.039703, 235.0], [113.023499, 274.0], [115.003403, 112.0], [129.018295, 263.0], [131.033493, 120.0], [134.283493, 139.0], [176.639893, 132.0], [203.770798, 130.0], [218.031601, 776.0], [219.025894, 567.0], [225.654297, 150.0], [266.184601, 125.0], [276.110596, 188.0], [288.034485, 201.0], [314.031586, 421.0], [332.040894, 212.0], [350.104492, 286.0], [350.145111, 522.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 172.0372 Da; putative annotation: N/A; putative formula: C7H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338860", "EXTRACTSCAN": "17321", "SCANS": "17321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9602000000-171f916e3702987fb5b0"}, "peaks": [[57.033699, 141.0], [59.012901, 367.0], [69.033501, 84.0], [70.966698, 82.0], [71.012802, 620.0], [72.992302, 258.0], [73.028503, 411.0], [75.007797, 598.0], [81.033401, 163.0], [83.012703, 221.0], [83.049004, 104.0], [84.936096, 94.0], [85.028603, 468.0], [87.007698, 542.0], [89.023201, 131.0], [93.033501, 80.0], [95.012901, 98.0], [97.028297, 185.0], [99.007599, 178.0], [99.044098, 239.0], [101.023201, 352.0], [103.492996, 88.0], [106.079102, 91.0], [106.464302, 87.0], [108.020203, 75.0], [109.028397, 250.0], [111.007599, 264.0], [111.043999, 152.0], [111.532501, 76.0], [112.038696, 87.0], [113.023499, 357.0], [119.071503, 83.0], [125.023598, 162.0], [127.039101, 115.0], [127.144302, 75.0], [129.018295, 259.0], [131.473602, 88.0], [137.0233, 152.0], [139.038803, 123.0], [151.038803, 114.0], [162.837906, 99.0], [164.835495, 92.0], [175.210205, 97.0], [181.7939, 79.0], [189.040207, 349.0], [205.095795, 78.0], [205.119797, 84.0], [225.660202, 132.0], [353.096497, 306.0], [353.151489, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-3-Benzazepin-7-ol, 8-chloro-2,3,4,5-tetrahydro-3-methyl-5-phenyl-, (5R)- (delta mass: 15.0186 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338861", "EXTRACTSCAN": "17322", "SCANS": "17322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0096000000-b3a9642fac060ea18072"}, "peaks": [[50.241501, 12.0], [50.342098, 11.0], [51.400299, 12.0], [66.592598, 11.0], [68.480003, 12.0], [74.591003, 13.0], [85.004799, 11.0], [109.417603, 11.0], [112.097, 12.0], [115.509201, 12.0], [120.498398, 15.0], [126.876198, 14.0], [162.866196, 12.0], [185.189102, 12.0], [189.141296, 12.0], [196.841202, 12.0], [206.968307, 13.0], [217.304901, 27.0], [217.315201, 18.0], [255.010696, 13.0], [255.089005, 18.0], [257.044495, 19.0], [258.099487, 19.0], [268.085114, 31.0], [269.092987, 22.0], [271.072205, 206.0], [278.453186, 12.0], [286.095703, 999.0], [301.005493, 16.0], [301.034912, 51.0], [301.11911, 946.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 494.1748 Da; putative annotation: N/A; putative formula: C19H30N2O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096973_n:scan:161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338862", "EXTRACTSCAN": "17323", "SCANS": "17323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7911100000-4ddac04fb09e7e210519"}, "peaks": [[59.731602, 177.0], [66.750198, 178.0], [67.779099, 187.0], [71.012398, 325.0], [73.027802, 450.0], [79.457901, 189.0], [87.431198, 218.0], [89.847801, 188.0], [97.027901, 290.0], [97.528702, 225.0], [101.022903, 709.0], [113.022797, 999.0], [143.0336, 371.0], [161.044403, 838.0], [219.939896, 225.0], [221.067505, 233.0], [350.077606, 239.0], [380.632507, 263.0], [499.2034, 455.0], [583.817383, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 277.1677 Da; putative annotation: N/A; putative formula: C16H23NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:5276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338863", "EXTRACTSCAN": "17324", "SCANS": "17324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9580100000-1b150b63540e303263c6"}, "peaks": [[57.033199, 30.0], [59.012501, 165.0], [71.012398, 111.0], [72.991699, 28.0], [73.028297, 16.0], [75.007301, 95.0], [85.028, 239.0], [87.007202, 64.0], [89.023003, 39.0], [95.012398, 59.0], [97.028, 81.0], [99.007301, 105.0], [103.002296, 23.0], [111.007103, 10.0], [113.023003, 262.0], [115.002098, 39.0], [117.017899, 44.0], [122.035896, 36.0], [129.018097, 24.0], [135.043793, 72.0], [175.023697, 39.0], [191.070602, 53.0], [275.153595, 16.0], [276.160797, 999.0], [452.1922, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 168.0194 Da; putative annotation: N/A; putative formula: C4H9O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338864", "EXTRACTSCAN": "17325", "SCANS": "17325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0491000000-70661d7b5a7d36bc64af"}, "peaks": [[71.012299, 10.0], [80.973396, 20.0], [85.027901, 17.0], [88.038803, 20.0], [98.023499, 16.0], [109.028397, 12.0], [111.0075, 14.0], [115.002502, 17.0], [116.070396, 49.0], [127.086502, 10.0], [128.0336, 12.0], [130.086197, 22.0], [137.059601, 18.0], [146.036102, 79.0], [161.023895, 34.0], [161.059799, 98.0], [163.039001, 52.0], [169.133194, 14.0], [187.143799, 12.0], [188.046997, 32.0], [189.018295, 10.0], [190.026199, 195.0], [195.113602, 11.0], [203.070007, 30.0], [204.042297, 21.0], [205.050003, 999.0], [212.091095, 11.0], [213.123398, 21.0], [215.034103, 65.0], [215.053894, 28.0], [227.052902, 11.0], [228.989304, 20.0], [233.045395, 28.0], [245.044907, 18.0], [247.061295, 16.0], [248.994904, 10.0], [255.114594, 16.0], [273.077087, 14.0], [289.035614, 29.0], [291.087799, 152.0], [299.074799, 11.0], [299.104187, 19.0], [327.064301, 279.0], [329.174408, 11.0], [373.1633, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00305 Biotin (delta mass: 224.2448 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:3608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338865", "EXTRACTSCAN": "17326", "SCANS": "17326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udm-0930200000-b47a44e551945dab67b9"}, "peaks": [[83.050697, 101.0], [84.053596, 41.0], [93.644096, 44.0], [96.608101, 34.0], [100.077003, 258.0], [101.061096, 869.0], [101.080498, 82.0], [102.064598, 335.0], [103.065697, 116.0], [112.0774, 214.0], [113.080902, 113.0], [132.429001, 36.0], [166.088593, 54.0], [196.134598, 393.0], [197.138702, 442.0], [198.141403, 265.0], [200.076202, 157.0], [209.094696, 50.0], [224.178406, 53.0], [226.163696, 67.0], [230.809906, 38.0], [243.081894, 999.0], [297.93161, 39.0], [421.317993, 53.0], [422.3237, 40.0], [423.324707, 545.0], [441.337006, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 170.1306 Da; putative annotation: 10-Hydroxydecanoic acid CollisionEnergy:205060; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:11333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338866", "EXTRACTSCAN": "17327", "SCANS": "17327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-7913000000-c738df27fbe3cf7c3225"}, "peaks": [[50.0182, 69.0], [53.254902, 58.0], [59.013199, 404.0], [59.991798, 69.0], [65.097, 70.0], [68.094101, 65.0], [69.340897, 67.0], [70.214104, 62.0], [71.013298, 229.0], [71.701698, 64.0], [83.245903, 66.0], [85.029404, 76.0], [87.551697, 73.0], [88.750099, 68.0], [89.024101, 273.0], [91.914001, 138.0], [96.654602, 79.0], [99.0448, 133.0], [101.024101, 194.0], [102.382698, 70.0], [108.509804, 74.0], [112.275497, 85.0], [112.985603, 83.0], [113.024597, 88.0], [126.696701, 77.0], [133.047897, 84.0], [141.128403, 109.0], [169.123093, 101.0], [175.643204, 78.0], [183.139496, 117.0], [187.133896, 999.0], [188.137207, 116.0], [197.520798, 82.0], [206.078796, 79.0], [215.1073, 77.0], [232.223999, 87.0], [278.235992, 86.0], [336.050903, 91.0], [349.036407, 109.0], [349.186401, 705.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 284.0895 Da; putative annotation: 4-Hydroxy-3-methoxyphenyl .beta.-D-glucopyranoside; putative formula: C13H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100571_neg:scan:1573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338867", "EXTRACTSCAN": "17328", "SCANS": "17328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2902000000-4580b6f983d824a416f9"}, "peaks": [[54.073299, 52.0], [60.311699, 60.0], [62.423599, 55.0], [70.359596, 54.0], [71.0131, 96.0], [76.375999, 63.0], [78.298798, 163.0], [78.303596, 118.0], [80.765404, 59.0], [92.3694, 57.0], [92.658798, 53.0], [95.013496, 78.0], [111.008797, 88.0], [117.896698, 57.0], [121.029297, 73.0], [123.008598, 999.0], [124.016602, 387.0], [136.988403, 82.0], [138.032593, 398.0], [139.039902, 252.0], [166.998093, 70.0], [182.021606, 114.0], [183.030304, 217.0], [197.045593, 211.0], [313.175201, 167.0], [313.213013, 338.0], [327.070801, 99.0], [341.087402, 154.0], [354.216614, 57.0], [481.137695, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 486.1507 Da; putative annotation: Gentianose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096832_n:scan:998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338868", "EXTRACTSCAN": "17329", "SCANS": "17329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-7900140000-3925c6df5b882879c3f0"}, "peaks": [[50.9412, 148.0], [56.048, 150.0], [59.012299, 717.0], [71.012497, 422.0], [73.028099, 169.0], [89.023201, 380.0], [101.022797, 341.0], [113.022797, 216.0], [115.039001, 172.0], [138.030807, 167.0], [140.325699, 186.0], [145.060196, 214.0], [153.054596, 385.0], [157.086197, 746.0], [233.082397, 213.0], [419.173096, 520.0], [534.502075, 202.0], [581.222412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Madurastatin B2 (delta mass: 207.0493 Da; putative annotation: Madurastatin B2; putative formula: C10H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_BC6_01_3260:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338869", "EXTRACTSCAN": "17330", "SCANS": "17330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0690000000-5a5ee84868ee15728a7a"}, "peaks": [[137.029404, 270.0], [162.061096, 193.0], [180.065598, 236.0], [194.041107, 394.0], [206.051193, 511.0], [206.128998, 104.0], [224.061905, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 252.0996 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run278:scan:1823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338870", "EXTRACTSCAN": "17331", "SCANS": "17331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lk9-9440100000-89d80cf534044b642e47"}, "peaks": [[51.235699, 35.0], [57.485401, 37.0], [59.013199, 746.0], [61.000801, 38.0], [71.013298, 423.0], [73.029099, 131.0], [76.112801, 42.0], [83.013397, 68.0], [83.863197, 42.0], [85.029099, 212.0], [87.008499, 96.0], [92.338402, 45.0], [93.034401, 79.0], [95.013496, 86.0], [96.960098, 37.0], [97.242996, 41.0], [99.009399, 77.0], [101.024399, 347.0], [101.798103, 37.0], [104.335899, 43.0], [107.309303, 35.0], [113.0243, 124.0], [125.024101, 75.0], [128.806107, 38.0], [131.034805, 250.0], [151.003494, 52.0], [161.045898, 91.0], [238.765198, 42.0], [269.102905, 999.0], [271.023712, 54.0], [278.810486, 43.0], [296.624695, 43.0], [307.101807, 87.0], [316.022308, 51.0], [376.897614, 51.0], [401.144989, 348.0], [435.349701, 48.0], [461.069214, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309057 Benzoic acid + 2O, O-Hex (delta mass: 164.0474 Da; putative annotation: Ethyl 3,5-dihydroxybenzoate; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:3210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338871", "EXTRACTSCAN": "17332", "SCANS": "17332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-0911000000-a5301da7cc91f03b461a"}, "peaks": [[59.013199, 65.0], [68.997704, 73.0], [71.013397, 44.0], [72.992599, 15.0], [75.008301, 13.0], [85.029198, 16.0], [93.034401, 21.0], [95.013802, 16.0], [97.029404, 51.0], [99.009003, 12.0], [108.021698, 386.0], [109.029503, 999.0], [110.032898, 34.0], [111.008598, 19.0], [119.050102, 89.0], [121.029503, 806.0], [123.008698, 36.0], [123.045197, 115.0], [125.024498, 31.0], [135.030304, 24.0], [135.045303, 42.0], [137.023499, 13.0], [145.029099, 16.0], [147.045395, 17.0], [149.024399, 31.0], [151.003601, 35.0], [151.0401, 147.0], [152.011505, 145.0], [153.019302, 559.0], [154.023407, 47.0], [155.024094, 29.0], [161.024506, 26.0], [163.040405, 32.0], [175.0401, 33.0], [177.019608, 13.0], [178.998001, 21.0], [179.034805, 34.0], [181.050598, 196.0], [253.072098, 27.0], [271.023987, 74.0], [287.019897, 39.0], [297.061615, 430.0], [315.072296, 520.0], [316.023102, 85.0], [316.075287, 65.0], [317.030212, 18.0], [317.076996, 81.0], [357.083588, 42.0], [479.081207, 178.0], [479.122711, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 1190.5701 Da; putative annotation: 3-O-((2S,3R,4R)-3,4-Dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-xylopyranosyl-(1->4)-6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-1-O-((2.beta.,3.beta.,5.Xi.,6.beta.,9.Xi.)-3-(.beta.-D-glucopyranosyloxy)-2,6,23-trihydroxy-28-oxoolean-12-en-28-yl)-.alpha.-L-arabinopyranose; putative formula: C57H90O26)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1339.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_16:scan:1441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338872", "EXTRACTSCAN": "17333", "SCANS": "17333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01wr-9801100000-cf630c8b80c1d09802e8"}, "peaks": [[52.464001, 141.0], [54.363899, 154.0], [57.877201, 165.0], [59.012299, 378.0], [70.961502, 161.0], [71.012497, 672.0], [73.317299, 158.0], [83.267403, 155.0], [84.248001, 174.0], [85.028, 389.0], [89.023003, 692.0], [113.023201, 999.0], [124.346497, 190.0], [131.033798, 691.0], [141.969604, 211.0], [149.044205, 400.0], [173.087006, 187.0], [193.862595, 213.0], [193.882202, 203.0], [263.073395, 246.0], [337.115814, 249.0], [344.475189, 194.0], [432.643097, 204.0], [469.153412, 260.0], [506.866302, 181.0], [665.389587, 292.0], [923.171204, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cer(d18:1_26:0) - N-[1.3-dihydroxyoctadec-4-en-2-yl]hexacosanamide (delta mass: 60.0724 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.734000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_43.POOL.3:scan:3397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338873", "EXTRACTSCAN": "17334", "SCANS": "17334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0001309000-4c57e2ada0f89fb1674d"}, "peaks": [[59.014301, 20.0], [237.222, 62.0], [263.237305, 55.0], [266.247711, 10.0], [268.263489, 12.0], [377.376709, 121.0], [394.40271, 95.0], [395.386108, 73.0], [420.418488, 432.0], [436.412292, 72.0], [628.631714, 87.0], [644.627686, 95.0], [646.64502, 161.0], [674.511475, 15.0], [676.656372, 999.0], [677.660522, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 588.352 Da; putative annotation: N/A; putative formula: C41H49OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338874", "EXTRACTSCAN": "17335", "SCANS": "17335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx9-4910000000-3274e7b56576420d64f7"}, "peaks": [[53.453999, 23.0], [56.838501, 26.0], [57.0331, 22.0], [57.9743, 20.0], [58.004601, 25.0], [59.0126, 157.0], [62.289902, 20.0], [62.490002, 24.0], [64.560699, 24.0], [68.225197, 80.0], [71.012497, 202.0], [76.1399, 20.0], [85.028198, 266.0], [87.0439, 228.0], [89.023102, 347.0], [98.181198, 22.0], [101.059601, 999.0], [113.015297, 39.0], [113.023201, 741.0], [115.075203, 144.0], [125.0597, 60.0], [131.033905, 874.0], [143.070496, 247.0], [149.0439, 41.0], [155.070694, 37.0], [161.081802, 25.0], [173.081207, 120.0], [225.185593, 220.0], [233.1026, 181.0], [245.719696, 20.0], [246.950806, 21.0], [249.097702, 31.0], [310.167694, 18.0], [374.043396, 20.0], [441.103394, 19.0], [457.282715, 91.0], [559.34668, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100703 D-Sorbitol|D-Sorbit|D-Glucitol|D-1,2,3,4,5,6-Hexanehexol|D-Sorbol|Cystosol|Glucarine|Diakarmon|Esasorb|Sorbol (delta mass: 60.9801 Da; putative annotation: N/A; putative formula: H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6G:scan:1713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338875", "EXTRACTSCAN": "17336", "SCANS": "17336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-3f59d8fd41b8e0718bdc"}, "peaks": [[61.987999, 553.0], [71.013199, 163.0], [72.016701, 68.0], [72.976196, 51.0], [79.1091, 58.0], [85.000099, 50.0], [85.0289, 71.0], [89.023804, 193.0], [90.027298, 107.0], [101.023598, 149.0], [102.027199, 133.0], [120.038002, 65.0], [124.847801, 54.0], [142.911194, 51.0], [148.745499, 60.0], [157.911606, 54.0], [173.455902, 108.0], [173.464493, 94.0], [181.071304, 438.0], [182.074707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 366.24 Da; putative annotation: N/A; putative formula: C21H34O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:11486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338876", "EXTRACTSCAN": "17337", "SCANS": "17337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-9800100000-85f45846798ed9660185"}, "peaks": [[59.0131, 676.0], [59.637299, 157.0], [59.760899, 208.0], [60.597198, 164.0], [61.742001, 158.0], [64.744904, 205.0], [67.9086, 167.0], [71.013298, 697.0], [82.547798, 206.0], [83.0504, 219.0], [87.008698, 179.0], [87.558899, 206.0], [89.024101, 999.0], [90.516502, 188.0], [91.9133, 497.0], [92.580597, 178.0], [94.769897, 193.0], [95.444901, 179.0], [97.8703, 178.0], [101.0243, 972.0], [103.6409, 175.0], [112.985703, 602.0], [113.024498, 468.0], [116.193604, 199.0], [119.035004, 276.0], [120.593498, 241.0], [131.034897, 330.0], [132.773499, 197.0], [146.2892, 198.0], [161.045807, 414.0], [168.818497, 195.0], [169.014297, 326.0], [179.056503, 250.0], [182.1483, 197.0], [195.066498, 305.0], [215.342499, 210.0], [364.163086, 207.0], [403.312195, 213.0], [431.135315, 213.0], [434.9375, 242.0], [463.579102, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 386.194 Da; putative annotation: N/A; putative formula: C19H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:10270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338877", "EXTRACTSCAN": "17338", "SCANS": "17338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mca-7903100000-bc15c5c02eb051dd5cee"}, "peaks": [[50.0854, 100.0], [59.013199, 544.0], [62.169601, 113.0], [71.013397, 999.0], [74.569504, 121.0], [74.671501, 113.0], [79.380096, 127.0], [83.013496, 122.0], [85.029198, 379.0], [86.393501, 148.0], [87.077003, 146.0], [87.613602, 131.0], [89.0242, 249.0], [92.097099, 126.0], [97.487099, 110.0], [99.008698, 173.0], [101.024399, 674.0], [104.6866, 149.0], [106.193001, 120.0], [113.024498, 459.0], [116.149399, 132.0], [128.487595, 116.0], [131.035202, 169.0], [135.765396, 116.0], [142.922302, 127.0], [161.045807, 342.0], [162.716507, 132.0], [165.019394, 231.0], [169.014404, 121.0], [180.042801, 510.0], [194.537598, 132.0], [195.066498, 866.0], [195.258896, 122.0], [225.077103, 448.0], [309.203796, 150.0], [324.100494, 245.0], [332.128815, 123.0], [339.123688, 403.0], [339.315094, 136.0], [340.126801, 182.0], [343.645691, 133.0], [355.17691, 196.0], [362.223785, 131.0], [387.203491, 281.0], [400.634094, 136.0], [414.377686, 143.0], [433.523102, 136.0], [483.534302, 139.0], [487.217712, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 153.1229 Da; putative annotation: N/A; putative formula: C8H15N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:3560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338878", "EXTRACTSCAN": "17339", "SCANS": "17339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0091000000-096b14136795d4d3f830"}, "peaks": [[54.196701, 14.0], [57.2421, 10.0], [62.097, 11.0], [89.374397, 11.0], [90.634598, 11.0], [100.400398, 11.0], [112.802002, 11.0], [147.072998, 13.0], [171.102997, 12.0], [202.078796, 999.0], [203.082108, 131.0], [287.223907, 72.0], [293.214386, 26.0], [309.206207, 28.0], [311.222992, 40.0], [337.206085, 13.0], [355.191895, 64.0], [355.212006, 62.0], [355.248199, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 286.1219 Da; putative annotation: N/A; putative formula: C18H14N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_F10:scan:832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338879", "EXTRACTSCAN": "17340", "SCANS": "17340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9630100000-708396b3d2a6fde49ba2"}, "peaks": [[59.0131, 867.0], [59.067902, 149.0], [68.920197, 176.0], [71.013298, 320.0], [74.897102, 163.0], [84.8759, 163.0], [89.024101, 999.0], [99.008797, 203.0], [101.024399, 318.0], [118.924103, 338.0], [127.774902, 162.0], [127.850502, 171.0], [131.035004, 226.0], [136.241394, 190.0], [149.0457, 513.0], [172.445602, 211.0], [209.046005, 229.0], [217.248795, 180.0], [225.076996, 372.0], [228.1008, 195.0], [238.498093, 226.0], [405.983704, 191.0], [427.388397, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 610.4478 Da; putative annotation: N/A; putative formula: C36H70O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "918.547000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-GM_n:scan:4305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338880", "EXTRACTSCAN": "17341", "SCANS": "17341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-6980000000-2efeacc9ff73a89b9e23"}, "peaks": [[75.1325, 69.0], [79.928101, 62.0], [83.012901, 82.0], [87.007896, 999.0], [89.023804, 145.0], [101.023903, 106.0], [112.984497, 389.0], [113.023598, 119.0], [119.034302, 144.0], [126.054802, 136.0], [138.055206, 81.0], [142.050095, 191.0], [142.998505, 65.0], [143.034393, 76.0], [145.127197, 68.0], [154.050201, 195.0], [168.065201, 85.0], [170.045395, 105.0], [212.364197, 499.0], [212.388901, 125.0], [218.173004, 61.0], [290.087891, 790.0], [291.090302, 180.0], [305.051697, 126.0], [515.615295, 80.0], [747.540222, 77.0], [808.070618, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 114.0305 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_13:scan:4274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338881", "EXTRACTSCAN": "17342", "SCANS": "17342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-4509400000-64bb5408119c47e7a10e"}, "peaks": [[50.570702, 18.0], [59.012299, 135.0], [71.012299, 113.0], [77.444901, 11.0], [82.009697, 10.0], [85.027802, 63.0], [87.006897, 17.0], [89.022797, 97.0], [95.012199, 23.0], [101.022499, 84.0], [113.022797, 247.0], [123.895599, 12.0], [125.023003, 49.0], [143.033295, 78.0], [161.044006, 122.0], [163.058807, 13.0], [179.055405, 23.0], [201.496094, 18.0], [204.150696, 12.0], [305.08551, 44.0], [323.097198, 999.0], [455.138794, 557.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 134.0214 Da; putative annotation: N/A; putative formula: C4H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338882", "EXTRACTSCAN": "17343", "SCANS": "17343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r2j-9570000000-73147c825c811e9485ca"}, "peaks": [[52.530602, 76.0], [54.459, 61.0], [59.012798, 999.0], [68.163696, 69.0], [69.033699, 189.0], [71.012703, 143.0], [72.0924, 75.0], [74.023399, 73.0], [74.914497, 65.0], [82.0298, 69.0], [85.028603, 111.0], [87.0075, 70.0], [89.023399, 543.0], [92.339798, 63.0], [97.028603, 270.0], [99.007698, 262.0], [101.0233, 179.0], [113.023804, 121.0], [127.040199, 143.0], [127.050499, 143.0], [129.018707, 310.0], [141.018707, 277.0], [159.0298, 112.0], [161.044998, 84.0], [163.060303, 576.0], [177.039993, 82.0], [201.040207, 535.0], [222.099106, 96.0], [225.141006, 77.0], [250.515396, 77.0], [251.113907, 286.0], [255.135895, 121.0], [265.107086, 98.0], [279.148193, 426.0], [297.062714, 79.0], [297.134186, 84.0], [297.156006, 287.0], [297.195496, 204.0], [297.241913, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethylvanillin (delta mass: 28.9892 Da; putative annotation: N/A; putative formula: H-1NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:SSA-20200518_neg_1:scan:1782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338883", "EXTRACTSCAN": "17344", "SCANS": "17344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052p-0900000000-f495951aa9ea11560ca4"}, "peaks": [[82.0047, 11.0], [88.563599, 10.0], [92.0252, 90.0], [93.033096, 39.0], [95.012398, 154.0], [96.958603, 13.0], [108.020203, 735.0], [109.028198, 23.0], [120.020203, 44.0], [121.028099, 17.0], [123.0075, 15.0], [124.015198, 58.0], [125.023003, 10.0], [134.0233, 12.0], [136.015305, 399.0], [137.023102, 384.0], [147.0439, 639.0], [148.039398, 14.0], [148.051102, 12.0], [149.023102, 35.0], [151.026093, 23.0], [162.018799, 16.0], [164.046906, 105.0], [179.021393, 200.0], [193.992401, 20.0], [194.044998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 519.501 Da; putative annotation: N/A; putative formula: C34H65NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.557000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC45:scan:4383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338884", "EXTRACTSCAN": "17345", "SCANS": "17345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9820003000-236f7b45f3bc62176fed"}, "peaks": [[53.736099, 78.0], [58.565201, 79.0], [59.012199, 558.0], [61.9869, 159.0], [62.401699, 78.0], [66.499199, 76.0], [68.673897, 112.0], [71.012299, 511.0], [89.022903, 559.0], [91.9049, 172.0], [101.023102, 430.0], [112.9692, 99.0], [112.983902, 748.0], [113.023003, 137.0], [119.0336, 185.0], [123.698997, 103.0], [133.572495, 99.0], [162.981796, 96.0], [198.983505, 421.0], [237.222107, 167.0], [255.2341, 184.0], [279.23291, 186.0], [282.039703, 96.0], [460.883514, 112.0], [536.507874, 233.0], [698.560425, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 45.1194 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_MOCK_12HRS_C_LIPID_021_NEG_24April17_Polaroid_HSST-T3-A923:scan:13826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338885", "EXTRACTSCAN": "17346", "SCANS": "17346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2790000000-11ddb26c306c30cd5866"}, "peaks": [[67.321602, 278.0], [183.445007, 331.0], [192.104599, 432.0], [197.281097, 246.0], [210.134003, 999.0], [237.217804, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arg-Gly (delta mass: 44.0264 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_C_FrNEG:scan:8563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338886", "EXTRACTSCAN": "17347", "SCANS": "17347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9420000000-62f4d5734cf2e1469c54"}, "peaks": [[58.040199, 110.0], [58.040401, 193.0], [58.0406, 264.0], [58.040798, 221.0], [58.041, 130.0], [73.040497, 63.0], [73.040802, 58.0], [74.023598, 133.0], [74.023903, 401.0], [74.0242, 722.0], [74.024597, 999.0], [74.024803, 837.0], [74.0252, 498.0], [74.025497, 179.0], [74.026604, 67.0], [84.009003, 60.0], [85.040398, 58.0], [85.040802, 67.0], [85.041199, 54.0], [98.060699, 63.0], [98.061203, 69.0], [98.0616, 54.0], [131.082199, 53.0], [131.082901, 55.0], [144.112503, 152.0], [144.113297, 290.0], [144.114105, 423.0], [144.114899, 384.0], [144.115799, 234.0], [144.116592, 97.0], [145.097702, 57.0], [145.098602, 62.0], [145.099396, 51.0], [177.902496, 63.0], [177.903595, 59.0], [188.102203, 88.0], [188.1035, 136.0], [188.104706, 130.0], [188.105896, 78.0], [213.097198, 100.0], [213.098694, 169.0], [213.100204, 189.0], [213.101593, 128.0], [213.103104, 64.0], [230.121597, 63.0], [230.123306, 153.0], [230.125, 251.0], [230.126602, 267.0], [230.128296, 176.0], [230.129898, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 164.1201 Da; putative annotation: N/A; putative formula: C11H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338887", "EXTRACTSCAN": "17348", "SCANS": "17348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9610100000-52cf50f53c317cab0a4f"}, "peaks": [[57.0336, 417.0], [59.012798, 601.0], [71.013, 122.0], [72.992203, 167.0], [73.028503, 268.0], [75.007797, 139.0], [80.915901, 98.0], [83.049301, 169.0], [85.028603, 188.0], [87.007698, 999.0], [87.044296, 110.0], [89.023499, 130.0], [95.0494, 153.0], [97.028503, 83.0], [97.064903, 361.0], [99.044403, 237.0], [101.023598, 119.0], [109.065598, 74.0], [111.007698, 127.0], [111.044502, 168.0], [111.080902, 70.0], [113.023201, 102.0], [113.0597, 258.0], [115.038803, 116.0], [123.080803, 80.0], [125.059799, 169.0], [127.039398, 202.0], [127.0756, 69.0], [129.054993, 132.0], [137.059799, 89.0], [137.096405, 105.0], [139.076096, 148.0], [143.070801, 232.0], [153.054703, 94.0], [153.091003, 83.0], [155.070908, 81.0], [160.841705, 93.0], [181.122101, 320.0], [183.065308, 86.0], [183.105194, 64.0], [185.080994, 85.0], [191.1073, 68.0], [224.656601, 89.0], [225.113907, 223.0], [239.426697, 67.0], [269.103699, 193.0], [297.134796, 103.0], [341.162506, 76.0], [401.135895, 75.0], [401.179108, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 186.1756 Da; putative annotation: N/A; putative formula: C15H22O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:12048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338888", "EXTRACTSCAN": "17349", "SCANS": "17349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w9c-9750000000-7c8e2e3564ed2bbaf1e0"}, "peaks": [[56.128201, 175.0], [59.013199, 398.0], [71.013298, 999.0], [72.098396, 204.0], [81.3246, 257.0], [85.028999, 299.0], [88.7621, 212.0], [89.024101, 737.0], [89.344299, 197.0], [91.914497, 438.0], [96.720497, 213.0], [101.0242, 742.0], [105.0476, 230.0], [112.985802, 282.0], [113.024498, 825.0], [113.098396, 253.0], [117.993103, 261.0], [146.938705, 368.0], [190.928299, 511.0], [202.317993, 258.0], [203.182297, 224.0], [244.258102, 225.0], [251.201706, 395.0], [253.075806, 244.0], [278.577515, 255.0], [291.371002, 252.0], [292.492493, 254.0], [298.417786, 250.0], [327.11319, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-Methoxytoluene (delta mass: 54.9979 Da; putative annotation: N/A; putative formula: C2H2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:4633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338889", "EXTRACTSCAN": "17350", "SCANS": "17350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-46a24e10aafe58fa1cf7"}, "peaks": [[79.957802, 45.0], [87.009399, 324.0], [88.012703, 155.0], [89.013901, 10.0], [93.0354, 397.0], [94.038696, 430.0], [132.038803, 10.0], [135.0457, 220.0], [136.048599, 639.0], [137.024506, 495.0], [137.049301, 16.0], [138.027893, 999.0], [139.028595, 61.0], [161.044998, 27.0], [162.048004, 117.0], [164.042999, 26.0], [166.060898, 54.0], [180.036697, 107.0], [208.063705, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 238.1569 Da; putative annotation: N/A; putative formula: C14H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:06_AA_ester_V70_NMBHA_F2:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338890", "EXTRACTSCAN": "17351", "SCANS": "17351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-5910100000-4d85358b7ee329ec202c"}, "peaks": [[59.013599, 480.0], [60.5522, 105.0], [61.258301, 101.0], [62.143002, 99.0], [71.013702, 246.0], [73.029297, 255.0], [82.667503, 113.0], [83.050201, 145.0], [89.0243, 200.0], [95.050003, 117.0], [99.044899, 199.0], [107.176102, 104.0], [107.650398, 97.0], [109.065903, 131.0], [112.598198, 112.0], [129.069397, 106.0], [129.876099, 110.0], [145.050598, 999.0], [155.071396, 148.0], [155.107193, 126.0], [157.050598, 210.0], [169.086594, 186.0], [177.160095, 109.0], [181.087708, 224.0], [185.081802, 421.0], [185.719101, 108.0], [207.0345, 118.0], [211.097504, 120.0], [214.102203, 122.0], [241.108704, 111.0], [301.129303, 122.0], [309.733887, 119.0], [401.219299, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 120.0577 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_024:scan:1455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338891", "EXTRACTSCAN": "17352", "SCANS": "17352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9700000000-e20b126ff34651eab220"}, "peaks": [[56.860901, 341.0], [57.0341, 713.0], [59.013302, 999.0], [71.013702, 397.0], [72.992798, 784.0], [73.028801, 648.0], [79.419296, 393.0], [83.049797, 649.0], [87.008499, 629.0], [97.028397, 570.0], [97.826797, 361.0], [109.064796, 478.0], [111.045197, 520.0], [121.0653, 520.0], [135.082199, 541.0], [137.059998, 832.0], [137.096603, 753.0], [163.075699, 688.0], [163.113205, 541.0], [165.056793, 404.0], [179.107803, 382.0], [207.102493, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 505.4881 Da; putative annotation: N/A; putative formula: C32H64N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "764.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:26821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338892", "EXTRACTSCAN": "17353", "SCANS": "17353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4050000900-da15c7d7a2a80e99ed87"}, "peaks": [[78.959297, 441.0], [96.969902, 99.0], [241.012604, 474.0], [259.023193, 185.0], [584.445618, 15.0], [602.45752, 28.0], [764.51001, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DH8900000 - 40.0 eV (delta mass: 310.0836 Da; putative annotation: N/A; putative formula: C10H18N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:5069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338893", "EXTRACTSCAN": "17354", "SCANS": "17354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-2910500000-c519dc7dc931201933ac"}, "peaks": [[53.2342, 61.0], [59.012501, 71.0], [62.1283, 31.0], [64.144897, 31.0], [65.001801, 72.0], [67.017502, 55.0], [69.032997, 45.0], [71.012497, 56.0], [78.957603, 253.0], [83.012398, 48.0], [95.012497, 65.0], [97.028603, 47.0], [101.023102, 39.0], [107.012398, 80.0], [111.007401, 51.0], [112.494102, 35.0], [122.999001, 46.0], [123.006897, 267.0], [124.015297, 428.0], [125.023003, 513.0], [128.545303, 34.0], [139.002197, 81.0], [145.122803, 35.0], [151.002396, 268.0], [152.9944, 64.0], [157.3022, 31.0], [161.022797, 110.0], [168.005203, 889.0], [169.013, 588.0], [176.709396, 35.0], [227.033997, 75.0], [267.092712, 42.0], [271.024109, 69.0], [276.890991, 34.0], [295.617004, 38.0], [299.017914, 202.0], [314.041412, 129.0], [329.066406, 52.0], [374.042786, 68.0], [411.169891, 74.0], [418.033386, 47.0], [433.057007, 106.0], [435.238495, 172.0], [447.073486, 242.0], [464.074188, 175.0], [479.098511, 999.0], [479.223297, 271.0], [479.323792, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 152.0238 Da; putative annotation: N/A; putative formula: C4H9O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:3059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338894", "EXTRACTSCAN": "17355", "SCANS": "17355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-7915000000-3c501173c716371dae3b"}, "peaks": [[50.479599, 51.0], [58.147202, 79.0], [59.013199, 241.0], [66.823402, 79.0], [71.013397, 333.0], [85.029099, 159.0], [85.754204, 73.0], [89.0242, 297.0], [92.666702, 78.0], [99.397697, 68.0], [101.024101, 78.0], [107.013603, 73.0], [113.023697, 103.0], [119.034798, 185.0], [122.4478, 79.0], [125.024399, 320.0], [128.0466, 92.0], [139.003998, 90.0], [169.014404, 260.0], [179.056, 319.0], [192.832504, 89.0], [211.025299, 88.0], [215.961899, 85.0], [252.3582, 76.0], [271.045898, 117.0], [331.076111, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 120.042 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201908_SW_4566_neg:scan:747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338895", "EXTRACTSCAN": "17356", "SCANS": "17356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6970000000-035236e8a18aafc55df8"}, "peaks": [[51.272701, 49.0], [54.903301, 51.0], [57.364601, 60.0], [59.013401, 106.0], [71.013397, 94.0], [77.669701, 59.0], [89.0242, 427.0], [90.451797, 59.0], [93.748001, 54.0], [99.2929, 53.0], [101.024399, 381.0], [113.0243, 189.0], [119.034897, 139.0], [129.393402, 52.0], [131.163803, 60.0], [143.034698, 70.0], [161.045502, 327.0], [163.653503, 59.0], [179.055801, 106.0], [195.564697, 55.0], [218.884995, 85.0], [220.200806, 70.0], [220.766296, 62.0], [253.092606, 999.0], [284.587006, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 84.0576 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_088:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338896", "EXTRACTSCAN": "17357", "SCANS": "17357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9100000000-c6b0d1391f0396ff0d0b"}, "peaks": [[52.951, 287.0], [57.0336, 416.0], [59.013401, 629.0], [65.039703, 306.0], [71.013, 593.0], [72.991997, 999.0], [73.028999, 441.0], [83.049301, 805.0], [85.028702, 550.0], [87.008102, 776.0], [89.0233, 389.0], [97.027802, 422.0], [99.044197, 568.0], [109.028999, 406.0], [127.038803, 856.0], [172.716202, 266.0], [246.7547, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-threonic acid - 30.0 eV (delta mass: 86.0002 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run108:scan:2733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338897", "EXTRACTSCAN": "17358", "SCANS": "17358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-aacf7ac1a47324cf3da1"}, "peaks": [[58.005402, 38.0], [59.013199, 345.0], [71.013397, 198.0], [72.992699, 57.0], [73.029099, 23.0], [87.0084, 15.0], [89.0242, 999.0], [93.864899, 11.0], [99.008698, 22.0], [100.171097, 11.0], [101.024498, 13.0], [103.0401, 49.0], [117.019402, 483.0], [135.029999, 45.0], [161.009293, 28.0], [221.010406, 16.0], [221.154999, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 628.3652 Da; putative annotation: N/A; putative formula: C44H53O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338898", "EXTRACTSCAN": "17359", "SCANS": "17359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9831110000-de0e9fff928dadcf145c"}, "peaks": [[59.013699, 276.0], [59.734402, 185.0], [60.226601, 201.0], [67.431396, 191.0], [68.779999, 188.0], [70.4104, 189.0], [71.014, 346.0], [72.993202, 434.0], [73.730797, 192.0], [75.008797, 580.0], [79.637703, 210.0], [85.029602, 439.0], [93.2089, 199.0], [94.643501, 202.0], [103.003502, 233.0], [111.616997, 215.0], [112.2117, 275.0], [113.024803, 999.0], [113.028702, 286.0], [116.837303, 194.0], [145.1017, 200.0], [163.9189, 242.0], [168.170105, 212.0], [173.311096, 245.0], [193.035294, 405.0], [205.096405, 214.0], [207.839493, 238.0], [219.678604, 350.0], [219.688599, 274.0], [250.956604, 258.0], [288.587189, 209.0], [304.126709, 265.0], [380.636597, 220.0], [456.926514, 223.0], [482.074097, 235.0], [510.006012, 207.0], [588.770874, 221.0], [648.565613, 216.0], [778.409912, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 902.2344 Da; putative annotation: N/A; putative formula: C60H40O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1063.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B6:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338899", "EXTRACTSCAN": "17360", "SCANS": "17360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-7900000000-4a98f02d8232c424fe89"}, "peaks": [[51.298302, 122.0], [51.797501, 127.0], [59.014099, 219.0], [63.1982, 132.0], [71.014099, 385.0], [72.993301, 303.0], [73.0299, 344.0], [73.205803, 145.0], [78.959396, 243.0], [83.013901, 125.0], [85.029999, 376.0], [87.009201, 407.0], [89.024696, 207.0], [97.029602, 189.0], [100.040604, 290.0], [101.024803, 253.0], [106.353104, 143.0], [108.379204, 161.0], [112.041298, 188.0], [113.025002, 999.0], [115.040398, 231.0], [126.056602, 150.0], [127.040802, 232.0], [131.035202, 130.0], [142.052002, 288.0], [143.034897, 171.0], [154.0522, 336.0], [161.047195, 230.0], [170.045502, 213.0], [186.249207, 139.0], [220.086105, 159.0], [243.559097, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 176.0321 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2549:scan:3940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338900", "EXTRACTSCAN": "17361", "SCANS": "17361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0101090000-140917ba64e9c4f4f855"}, "peaks": [[71.014099, 66.0], [80.9664, 18.0], [85.032097, 54.0], [131.034302, 56.0], [175.024399, 244.0], [193.035995, 162.0], [235.043304, 30.0], [309.049011, 137.0], [369.065613, 355.0], [369.093414, 37.0], [411.157898, 79.0], [485.082092, 150.0], [527.239014, 335.0], [527.280823, 179.0], [545.101074, 999.0], [545.154297, 136.0], [545.174683, 91.0], [545.218628, 545.0], [545.26239, 45.0], [545.293518, 182.0], [545.312073, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 25.9239 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:5423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338901", "EXTRACTSCAN": "17362", "SCANS": "17362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-ddf959840a412d7165c7"}, "peaks": [[56.994701, 119.0], [56.995098, 170.0], [56.995499, 144.0], [59.012001, 144.0], [59.012402, 439.0], [59.012901, 760.0], [59.013302, 999.0], [59.013699, 782.0], [59.014198, 454.0], [59.014599, 146.0], [59.023998, 137.0], [59.024399, 195.0], [59.024899, 160.0], [59.025299, 88.0], [71.012299, 175.0], [71.012901, 311.0], [71.013496, 417.0], [71.014, 331.0], [71.014603, 190.0], [73.028603, 147.0], [73.029198, 172.0], [73.0298, 119.0], [85.028397, 126.0], [85.029099, 189.0], [85.0299, 177.0], [85.030602, 108.0], [87.008301, 85.0], [87.009003, 89.0], [101.022598, 91.0], [101.023598, 161.0], [101.024597, 199.0], [101.025497, 142.0], [101.026497, 75.0], [113.025002, 77.0], [115.050598, 99.0], [115.051804, 98.0], [145.050293, 79.0], [145.051895, 77.0], [161.041702, 171.0], [161.043594, 301.0], [161.045502, 391.0], [161.047501, 298.0], [161.049393, 168.0], [187.058807, 81.0], [187.061203, 98.0], [187.063599, 85.0], [204.978607, 161.0], [204.9814, 221.0], [204.984207, 186.0], [204.986893, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-bis(3-methylbut-2-enyl)-5-(2-phenylethyl)benzene-1,3-diol (delta mass: 350.2245 Da; putative annotation: N/A; putative formula: C24H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.442000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3306:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338902", "EXTRACTSCAN": "17363", "SCANS": "17363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0019000000-a07ac6ac75fc0180c8ea"}, "peaks": [[147.0457, 10.0], [203.108902, 11.0], [215.112503, 17.0], [237.089401, 11.0], [239.1026, 14.0], [251.109207, 77.0], [293.162201, 16.0], [349.218811, 999.0], [350.222412, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 87.0692 Da; putative annotation: N/A; putative formula: C4H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:20_b1t2_Pbt:scan:2161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338903", "EXTRACTSCAN": "17364", "SCANS": "17364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2910000000-cf4f635262c4df4ad432"}, "peaks": [[63.9837, 18.0], [66.504303, 16.0], [72.376701, 19.0], [86.060204, 320.0], [93.5271, 17.0], [101.851402, 17.0], [118.040604, 45.0], [119.049599, 55.0], [131.049805, 67.0], [138.367798, 19.0], [151.853607, 19.0], [157.053207, 75.0], [160.050903, 136.0], [172.076294, 999.0], [204.065704, 22.0], [232.237, 23.0], [259.120789, 115.0], [259.147797, 42.0], [303.136902, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 180.0269 Da; putative annotation: N/A; putative formula: C5H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338904", "EXTRACTSCAN": "17365", "SCANS": "17365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g3-4904000000-54634b97f6930b6c6904"}, "peaks": [[51.169998, 18.0], [56.216801, 20.0], [57.033501, 70.0], [59.012798, 162.0], [60.514999, 19.0], [64.315498, 23.0], [71.012703, 34.0], [71.371002, 17.0], [85.028503, 584.0], [87.007698, 53.0], [89.023399, 121.0], [89.332603, 18.0], [101.0233, 63.0], [111.007698, 55.0], [113.023201, 31.0], [115.002602, 41.0], [119.033699, 110.0], [120.636299, 19.0], [121.403397, 20.0], [129.018295, 375.0], [130.3405, 20.0], [143.097702, 19.0], [143.323502, 18.0], [147.028793, 117.0], [149.424606, 19.0], [161.045105, 23.0], [171.742599, 19.0], [173.008301, 60.0], [179.055298, 259.0], [180.431396, 20.0], [191.018906, 92.0], [191.055298, 862.0], [217.176498, 38.0], [232.878494, 18.0], [284.115906, 20.0], [295.0672, 28.0], [303.511505, 34.0], [353.072205, 131.0], [371.083008, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:2216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338905", "EXTRACTSCAN": "17366", "SCANS": "17366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0209000000-8f1a4f8e5f33f24e4670"}, "peaks": [[54.9734, 11.0], [59.012501, 70.0], [66.427696, 11.0], [67.613701, 12.0], [81.135696, 14.0], [98.127998, 12.0], [108.0205, 50.0], [109.027702, 13.0], [121.028198, 24.0], [122.036102, 54.0], [146.960098, 31.0], [148.050995, 16.0], [174.955399, 155.0], [191.107193, 162.0], [194.406204, 14.0], [285.148499, 17.0], [313.144714, 999.0], [332.982391, 14.0], [373.165405, 630.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 566.3463 Da; putative annotation: N/A; putative formula: C24H50N6O7S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_24:scan:1022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338906", "EXTRACTSCAN": "17367", "SCANS": "17367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9700003000-a250906273bbac449bd5"}, "peaks": [[59.012299, 436.0], [60.938801, 44.0], [63.3242, 38.0], [67.022697, 48.0], [71.012299, 969.0], [71.015999, 80.0], [71.608002, 41.0], [73.027802, 347.0], [74.2575, 44.0], [74.721703, 44.0], [75.560997, 42.0], [83.012398, 127.0], [84.000397, 51.0], [85.028099, 396.0], [89.023003, 107.0], [91.864304, 70.0], [99.007401, 130.0], [101.022903, 999.0], [112.9842, 77.0], [113.023003, 613.0], [115.074203, 58.0], [129.090698, 66.0], [137.058899, 65.0], [140.186493, 51.0], [159.028702, 82.0], [161.044205, 266.0], [173.117599, 64.0], [189.018997, 48.0], [261.424713, 48.0], [288.2948, 56.0], [371.226196, 56.0], [387.25119, 64.0], [402.326691, 52.0], [471.567688, 55.0], [501.318787, 68.0], [635.732422, 57.0], [663.375977, 599.0], [681.387878, 390.0], [695.839172, 61.0], [725.449707, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 168.151 Da; putative annotation: N/A; putative formula: C11H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:2256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338907", "EXTRACTSCAN": "17368", "SCANS": "17368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3901000000-b82cb42401100adf197d"}, "peaks": [[55.030701, 12.0], [59.012501, 62.0], [61.478001, 11.0], [67.624603, 12.0], [71.012398, 94.0], [73.028099, 27.0], [73.878799, 11.0], [83.012398, 18.0], [83.229301, 12.0], [85.028198, 30.0], [87.007401, 266.0], [89.023003, 84.0], [101.023003, 293.0], [113.023201, 57.0], [119.033997, 41.0], [125.023003, 27.0], [143.033401, 80.0], [146.960098, 23.0], [161.044098, 29.0], [174.955399, 130.0], [179.056107, 15.0], [185.153793, 999.0], [199.170303, 13.0], [304.914307, 60.0], [323.098114, 232.0], [341.110687, 14.0], [417.646393, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 289.1414 Da; putative annotation: N/A; putative formula: C17H24NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:3266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338908", "EXTRACTSCAN": "17369", "SCANS": "17369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0090600000-57eebda7afb471e6056d"}, "peaks": [[59.014, 15.0], [61.988499, 16.0], [67.581802, 11.0], [68.990997, 14.0], [70.772697, 12.0], [73.029404, 21.0], [87.044998, 12.0], [95.865402, 13.0], [122.561897, 11.0], [152.474899, 14.0], [152.990295, 12.0], [153.041504, 13.0], [171.034607, 13.0], [179.214905, 12.0], [194.852707, 12.0], [202.078796, 999.0], [203.082504, 104.0], [229.583496, 13.0], [264.287994, 13.0], [327.195587, 15.0], [371.223907, 24.0], [403.21701, 16.0], [403.251007, 18.0], [415.178802, 17.0], [415.20929, 22.0], [415.244812, 15.0], [429.261902, 14.0], [447.201996, 27.0], [447.241791, 49.0], [447.275787, 16.0], [459.204987, 24.0], [491.150391, 27.0], [491.189514, 136.0], [491.22879, 288.0], [491.268005, 163.0], [491.30719, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 305.1362 Da; putative annotation: N/A; putative formula: C19H19N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:3196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338909", "EXTRACTSCAN": "17370", "SCANS": "17370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090140000-0a98e650d856ace6c6c1"}, "peaks": [[56.358299, 13.0], [56.3624, 13.0], [62.237301, 11.0], [69.394402, 11.0], [73.0298, 31.0], [73.335602, 10.0], [87.008904, 13.0], [104.367104, 12.0], [126.905502, 13.0], [152.541504, 14.0], [152.585602, 12.0], [152.593506, 14.0], [152.6297, 12.0], [161.083603, 11.0], [202.078705, 999.0], [203.082504, 154.0], [207.273605, 13.0], [387.215698, 28.0], [394.477905, 12.0], [399.17981, 13.0], [431.205902, 33.0], [431.2435, 14.0], [461.177887, 14.0], [463.199585, 20.0], [463.235504, 51.0], [463.271515, 24.0], [475.197113, 38.0], [507.144409, 24.0], [507.185608, 68.0], [507.219788, 256.0], [507.260986, 177.0], [507.295288, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 166.048 Da; putative annotation: N/A; putative formula: C5H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338910", "EXTRACTSCAN": "17371", "SCANS": "17371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7900000000-f6c6b2beb3aa24a5e416"}, "peaks": [[53.903099, 32.0], [55.9617, 31.0], [59.012501, 167.0], [59.150501, 27.0], [59.417, 34.0], [61.987, 288.0], [62.9021, 29.0], [65.048897, 24.0], [68.411201, 33.0], [71.012398, 144.0], [73.027901, 32.0], [76.109497, 33.0], [85.028, 168.0], [87.007301, 58.0], [89.023003, 181.0], [92.777, 38.0], [93.0336, 41.0], [96.958603, 60.0], [101.023102, 127.0], [113.023102, 104.0], [115.889099, 35.0], [131.0336, 103.0], [136.237595, 35.0], [149.044006, 74.0], [179.055298, 48.0], [181.069901, 64.0], [191.055298, 999.0], [192.058899, 81.0], [223.808395, 44.0], [266.523987, 35.0], [301.281097, 35.0], [349.848389, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 562.2794 Da; putative annotation: N/A; putative formula: C31H38N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8218:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338911", "EXTRACTSCAN": "17372", "SCANS": "17372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1923001050-7d1ac5e32e490feef5ca"}, "peaks": [[71.015099, 75.0], [89.023201, 156.0], [97.029999, 54.0], [99.009003, 140.0], [101.021797, 326.0], [107.021202, 62.0], [111.017197, 115.0], [112.983498, 56.0], [113.0261, 333.0], [113.985199, 51.0], [119.0373, 313.0], [121.028198, 57.0], [125.023804, 154.0], [131.0345, 113.0], [137.0233, 115.0], [144.041397, 93.0], [149.042892, 62.0], [150.691895, 56.0], [161.027802, 77.0], [161.046494, 202.0], [165.018494, 55.0], [173.040695, 72.0], [174.955399, 110.0], [179.056503, 384.0], [187.296402, 37.0], [221.065994, 328.0], [241.044601, 57.0], [245.067505, 207.0], [263.07901, 214.0], [300.155304, 46.0], [323.099487, 384.0], [341.110413, 62.0], [341.144287, 100.0], [349.113892, 44.0], [371.222992, 52.0], [383.115387, 381.0], [398.904999, 29.0], [472.927704, 89.0], [489.135803, 37.0], [589.981384, 85.0], [637.243774, 39.0], [677.303772, 46.0], [685.948303, 78.0], [695.332275, 241.0], [696.324524, 35.0], [698.326111, 38.0], [827.377686, 34.0], [857.390625, 999.0], [857.474915, 75.0], [858.388672, 547.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 175.1096 Da; putative annotation: N/A; putative formula: C10H13N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:3487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338912", "EXTRACTSCAN": "17373", "SCANS": "17373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0095000000-d6b6bce169bae9cad0e7"}, "peaks": [[52.998501, 11.0], [57.8624, 11.0], [65.959, 12.0], [68.792603, 16.0], [73.029404, 20.0], [78.925797, 11.0], [80.727402, 13.0], [100.029999, 11.0], [100.744797, 11.0], [202.078705, 999.0], [203.082306, 139.0], [257.190308, 14.0], [257.61911, 12.0], [289.21759, 15.0], [290.078613, 12.0], [301.181213, 35.0], [303.12619, 13.0], [333.172913, 16.0], [333.205597, 49.0], [335.621002, 12.0], [345.171509, 27.0], [376.197113, 11.0], [377.136108, 10.0], [377.162506, 96.0], [377.197693, 346.0], [377.232788, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 106.0492 Da; putative annotation: N/A; putative formula: CH6N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d14:scan:1456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338913", "EXTRACTSCAN": "17374", "SCANS": "17374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3129100000-69dce06ab11e64a6538a"}, "peaks": [[66.296204, 113.0], [70.056602, 118.0], [79.745499, 127.0], [86.988403, 116.0], [87.708099, 132.0], [91.607697, 146.0], [93.033401, 191.0], [146.789597, 142.0], [154.209, 144.0], [200.068893, 263.0], [218.079697, 279.0], [305.818787, 157.0], [308.040497, 135.0], [313.153015, 999.0], [325.154297, 390.0], [325.425201, 136.0], [341.441986, 162.0], [354.958893, 154.0], [419.199188, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-HYDROXYPHENYLACETATE (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S1_W1:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338914", "EXTRACTSCAN": "17375", "SCANS": "17375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-5900000000-5c273a4ccb3c12312430"}, "peaks": [[55.0219, 223.0], [57.034801, 151.0], [58.489799, 77.0], [59.014801, 999.0], [67.018097, 164.0], [109.0308, 418.0], [123.046997, 222.0], [127.040604, 564.0], [151.037598, 615.0], [153.019699, 371.0], [169.066299, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 182.0126 Da; putative annotation: N/A; putative formula: C3H2N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:8188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338915", "EXTRACTSCAN": "17376", "SCANS": "17376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5934100000-1b528d548cbdee16bfbc"}, "peaks": [[55.501701, 126.0], [55.993301, 105.0], [59.584801, 103.0], [61.1479, 101.0], [62.107899, 97.0], [71.093002, 115.0], [75.0541, 102.0], [75.273903, 114.0], [82.905998, 110.0], [91.913696, 241.0], [109.302299, 137.0], [125.024597, 259.0], [145.0298, 189.0], [163.040405, 129.0], [168.007004, 139.0], [169.014496, 999.0], [211.024597, 191.0], [271.0466, 266.0], [273.004395, 181.0], [300.998108, 189.0], [305.030701, 288.0], [313.05661, 349.0], [465.067291, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 57.0102 Da; putative annotation: N/A; putative formula: C2H4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:3841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338916", "EXTRACTSCAN": "17377", "SCANS": "17377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-d99aae53fe88d9811d19"}, "peaks": [[52.1586, 236.0], [81.0345, 333.0], [99.044998, 302.0], [110.0168, 230.0], [121.132004, 253.0], [123.045197, 999.0], [167.034393, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1004.52 Da; putative annotation: N/A; putative formula: C42H80N6O19S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1165.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338917", "EXTRACTSCAN": "17378", "SCANS": "17378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000001-7009f22885a297151f0f"}, "peaks": [[83.012802, 32.0], [85.028397, 180.0], [87.007698, 40.0], [89.023399, 394.0], [89.029701, 11.0], [95.012802, 100.0], [97.028503, 41.0], [99.007698, 27.0], [101.023399, 414.0], [101.721497, 15.0], [113.023399, 597.0], [119.034103, 53.0], [124.015701, 106.0], [125.023399, 96.0], [131.034103, 64.0], [142.026306, 20.0], [143.034195, 96.0], [149.044693, 67.0], [161.0289, 18.0], [161.033295, 17.0], [161.0448, 999.0], [167.0345, 18.0], [179.055893, 52.0], [220.947693, 41.0], [259.081512, 11.0], [287.077789, 22.0], [305.087311, 10.0], [323.098999, 75.0], [459.349091, 22.0], [555.370789, 29.0], [567.36438, 43.0], [621.402222, 13.0], [735.439819, 17.0], [747.434021, 10.0], [753.44281, 88.0], [765.446106, 32.0], [783.450989, 17.0], [897.485718, 76.0], [915.498108, 341.0], [957.504883, 82.0], [1059.541504, 66.0], [1077.553955, 74.0], [1119.568359, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1080.6292 Da; putative annotation: N/A; putative formula: C50H96O24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1259.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:5118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338918", "EXTRACTSCAN": "17379", "SCANS": "17379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmr-6932010500-e2c122c6a7d03a7efc48"}, "peaks": [[59.014301, 150.0], [59.658798, 130.0], [64.811897, 185.0], [71.014297, 604.0], [87.009201, 560.0], [89.025002, 614.0], [101.025002, 703.0], [113.025002, 482.0], [119.035599, 163.0], [125.025299, 479.0], [131.035599, 151.0], [143.035706, 218.0], [154.345001, 146.0], [161.0466, 341.0], [179.056595, 340.0], [221.067795, 445.0], [277.218506, 872.0], [365.108398, 145.0], [383.121002, 407.0], [397.137695, 168.0], [541.188171, 155.0], [559.188477, 398.0], [624.681702, 156.0], [703.232971, 633.0], [721.237793, 999.0], [739.256287, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 570.4866 Da; putative annotation: N/A; putative formula: C35H70OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:3272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338919", "EXTRACTSCAN": "17380", "SCANS": "17380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1490000000-f644c87a01c15f2a1e71"}, "peaks": [[59.012199, 113.0], [71.012001, 48.0], [73.027802, 67.0], [76.0448, 42.0], [81.415398, 36.0], [85.027702, 54.0], [101.023102, 216.0], [107.121399, 43.0], [113.023003, 177.0], [129.301697, 41.0], [161.044098, 298.0], [227.201004, 999.0], [241.217804, 79.0], [241.989197, 42.0], [255.232697, 521.0], [341.019592, 45.0], [380.274811, 44.0], [406.200104, 45.0], [447.297791, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of glutathione CollisionEnergy:102040 (delta mass: 129.0428 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV1_1:scan:864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338920", "EXTRACTSCAN": "17381", "SCANS": "17381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0932000000-69e662a9fda4ce0abd2f"}, "peaks": [[58.028301, 28.0], [66.445503, 21.0], [74.023399, 43.0], [75.497902, 18.0], [78.957397, 20.0], [86.022903, 38.0], [90.000099, 25.0], [99.054703, 35.0], [125.0336, 20.0], [127.0495, 60.0], [128.0345, 999.0], [141.066193, 37.0], [143.044693, 435.0], [145.060104, 128.0], [146.0448, 89.0], [153.066101, 93.0], [158.924805, 26.0], [160.005798, 147.0], [167.044998, 66.0], [170.031296, 19.0], [171.041, 41.0], [177.032898, 61.0], [179.0448, 153.0], [185.055405, 127.0], [192.077805, 19.0], [195.076706, 26.0], [197.055603, 82.0], [210.086594, 255.0], [211.089493, 23.0], [213.087494, 18.0], [228.098801, 38.0], [239.065994, 46.0], [242.077805, 29.0], [252.099396, 25.0], [254.077698, 350.0], [272.088104, 237.0], [277.132812, 21.0], [288.065613, 95.0], [296.090515, 20.0], [306.078003, 263.0], [314.100586, 34.0], [321.116913, 29.0], [328.049713, 26.0], [339.131012, 107.0], [365.112396, 41.0], [383.122894, 64.0], [399.098999, 83.0], [401.131805, 40.0], [417.108612, 54.0], [435.114105, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 89.9953 Da; putative annotation: N/A; putative formula: C2H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338921", "EXTRACTSCAN": "17382", "SCANS": "17382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-1725d9b49fe4d7898e39"}, "peaks": [[52.467899, 11.0], [56.229599, 12.0], [57.814899, 12.0], [69.117104, 14.0], [72.361, 14.0], [77.109497, 14.0], [82.0299, 37.0], [89.154198, 12.0], [100.040901, 15.0], [106.752701, 11.0], [127.004402, 21.0], [130.981796, 11.0], [131.892593, 17.0], [141.517899, 14.0], [143.7798, 12.0], [147.045303, 23.0], [152.695496, 15.0], [164.072098, 49.0], [184.076599, 25.0], [186.092697, 13.0], [202.078705, 999.0], [203.082596, 182.0], [216.682907, 12.0], [219.528702, 12.0], [230.083405, 51.0], [233.204498, 12.0], [246.076996, 191.0], [248.0961, 13.0], [260.952087, 16.0], [274.072296, 120.0], [284.943787, 18.0], [292.063812, 20.0], [292.082886, 56.0], [292.117798, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 98.0369 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096831_n:scan:151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338922", "EXTRACTSCAN": "17383", "SCANS": "17383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdy-8930000000-63a8dbbe82d0b6aa9b6b"}, "peaks": [[59.012402, 176.0], [69.033096, 79.0], [71.012299, 285.0], [72.9916, 982.0], [73.027901, 270.0], [75.007301, 130.0], [81.032997, 94.0], [83.012199, 134.0], [83.048698, 97.0], [85.028, 369.0], [87.007202, 299.0], [96.958603, 999.0], [97.028, 254.0], [99.0075, 277.0], [99.043701, 112.0], [101.023003, 762.0], [103.002197, 77.0], [109.028099, 289.0], [111.007401, 260.0], [111.0438, 145.0], [113.023102, 242.0], [115.002296, 271.0], [115.038597, 78.0], [117.017899, 111.0], [123.0439, 227.0], [125.023201, 257.0], [127.002098, 85.0], [127.039001, 307.0], [129.017899, 219.0], [129.037704, 89.0], [131.0336, 101.0], [132.029205, 191.0], [133.012894, 297.0], [136.939407, 91.0], [139.002304, 156.0], [141.017899, 150.0], [143.033295, 85.0], [152.917007, 89.0], [159.029404, 78.0], [164.416397, 86.0], [171.028702, 172.0], [175.040207, 98.0], [201.057205, 102.0], [205.048904, 87.0], [231.029297, 78.0], [248.901398, 150.0], [273.040588, 144.0], [290.889496, 168.0], [291.045013, 442.0], [291.07309, 582.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of b-Orcinolcarboxylic acid (delta mass: 30.0102 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:PPL_aH2O_NEG_1:scan:599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338923", "EXTRACTSCAN": "17384", "SCANS": "17384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-1910000000-12d223739ecd56078a19"}, "peaks": [[52.896198, 182.0], [58.700298, 168.0], [59.013, 370.0], [61.417198, 165.0], [72.336601, 162.0], [85.028198, 166.0], [93.418701, 188.0], [109.064903, 200.0], [119.610298, 150.0], [123.045097, 276.0], [123.080704, 817.0], [136.015594, 388.0], [148.016296, 457.0], [149.0616, 154.0], [151.038605, 877.0], [153.031494, 181.0], [153.054703, 473.0], [163.039001, 795.0], [167.069901, 970.0], [181.049896, 866.0], [208.007401, 159.0], [211.060104, 999.0], [211.096893, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Formyl-1H-indole-5-carbonitrile (delta mass: 16.0593 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F9_ms2_neg:scan:2151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338924", "EXTRACTSCAN": "17385", "SCANS": "17385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0900000000-579ffe5c446cd4d6c71c"}, "peaks": [[63.148399, 11.0], [64.194199, 11.0], [68.016403, 56.0], [71.737999, 11.0], [80.235397, 10.0], [85.875099, 13.0], [86.0355, 14.0], [96.0392, 18.0], [96.685799, 13.0], [99.030899, 18.0], [113.046097, 11.0], [113.515198, 12.0], [114.048798, 22.0], [116.797302, 12.0], [116.928802, 12.0], [126.036301, 147.0], [128.028397, 28.0], [138.031799, 116.0], [138.040802, 20.0], [139.044205, 288.0], [140.047699, 999.0], [141.043106, 13.0], [141.059998, 60.0], [142.044098, 18.0], [142.062805, 162.0], [143.047195, 28.0], [154.026993, 23.0], [167.177902, 11.0], [168.042206, 103.0], [169.0457, 348.0], [169.069504, 48.0], [170.045303, 126.0], [184.066101, 28.0], [184.092499, 45.0], [185.069, 281.0], [185.096298, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 374.1534 Da; putative annotation: N/A; putative formula: C12H26N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC4_neg:scan:4372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338925", "EXTRACTSCAN": "17386", "SCANS": "17386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0900020000-3600f24c422287e7e2c9"}, "peaks": [[117.036003, 19.0], [123.0457, 27.0], [125.024696, 25.0], [134.037506, 492.0], [135.041595, 34.0], [136.041107, 25.0], [149.018494, 19.0], [149.061905, 128.0], [150.027206, 18.0], [151.042007, 28.0], [160.014206, 36.0], [162.032394, 29.0], [175.040405, 83.0], [176.047302, 31.0], [192.043106, 20.0], [193.050507, 999.0], [194.054596, 85.0], [195.065308, 50.0], [207.069397, 21.0], [311.174896, 18.0], [518.304688, 21.0], [520.197876, 96.0], [521.241272, 23.0], [565.226318, 23.0], [567.186707, 502.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE10 (delta mass: 100.0152 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-1-451-4-S_IR02__038:scan:2913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338926", "EXTRACTSCAN": "17387", "SCANS": "17387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mu-2900000000-2503fa020ccb88a688fd"}, "peaks": [[50.115101, 241.0], [71.376701, 244.0], [83.051804, 282.0], [92.215599, 311.0], [110.023598, 376.0], [122.059799, 999.0], [124.001999, 270.0], [138.054596, 848.0], [140.059494, 332.0], [153.983002, 292.0], [166.049393, 973.0], [210.039993, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 34.9629 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "186.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338927", "EXTRACTSCAN": "17388", "SCANS": "17388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fgc-3900000000-429ba749acb5d91cdb71"}, "peaks": [[71.014198, 563.0], [75.709503, 80.0], [78.959396, 98.0], [80.051102, 158.0], [84.045898, 85.0], [84.637299, 86.0], [85.0299, 101.0], [85.121101, 72.0], [88.041199, 668.0], [89.0252, 541.0], [98.025597, 116.0], [98.062599, 92.0], [101.025597, 619.0], [103.372597, 86.0], [114.057602, 131.0], [114.598396, 93.0], [115.077599, 562.0], [116.537102, 86.0], [124.041298, 518.0], [124.1138, 377.0], [125.098396, 154.0], [125.384903, 98.0], [127.053001, 101.0], [128.035904, 999.0], [131.035294, 91.0], [138.868805, 85.0], [142.050797, 130.0], [142.066101, 225.0], [142.087296, 839.0], [143.119202, 124.0], [145.014008, 144.0], [149.045105, 137.0], [151.060806, 485.0], [168.029099, 129.0], [186.024399, 104.0], [186.039703, 425.0], [186.076202, 400.0], [186.112106, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabigerol (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_A5_149:scan:2725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338928", "EXTRACTSCAN": "17389", "SCANS": "17389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0209000000-5d088e376d55217c48cd"}, "peaks": [[136.052795, 51.0], [149.061096, 14.0], [177.128601, 26.0], [179.106598, 21.0], [191.107605, 67.0], [192.115494, 48.0], [205.123001, 11.0], [315.233093, 999.0], [334.265808, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 53.9809 Da; putative annotation: N/A; putative formula: CH-1N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088218:01003-099-5:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338929", "EXTRACTSCAN": "17390", "SCANS": "17390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1290000000-0ae227ad02032e0c5949"}, "peaks": [[60.372398, 18.0], [74.952202, 11.0], [87.923599, 20.0], [90.947197, 143.0], [90.969803, 25.0], [100.075401, 16.0], [103.918602, 41.0], [104.926498, 144.0], [105.934303, 16.0], [106.942101, 19.0], [115.942497, 12.0], [116.070099, 12.0], [118.964798, 40.0], [123.944901, 15.0], [134.937195, 14.0], [134.959702, 11.0], [146.960007, 56.0], [148.940796, 12.0], [156.0103, 38.0], [172.006195, 11.0], [172.060303, 20.0], [174.0215, 25.0], [199.971497, 16.0], [200.0009, 56.0], [216.018295, 489.0], [218.033997, 999.0], [227.996506, 175.0], [228.018494, 32.0], [229.997696, 15.0], [244.013702, 20.0], [262.023987, 12.0], [272.009796, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 60.01 Da; putative annotation: N/A; putative formula: C4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:2555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338930", "EXTRACTSCAN": "17391", "SCANS": "17391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btj-9530000000-581692a1d723b4a6eea3"}, "peaks": [[56.862499, 139.0], [57.033001, 241.0], [59.012501, 914.0], [71.012398, 554.0], [72.991501, 158.0], [75.007301, 492.0], [85.027901, 999.0], [85.782204, 186.0], [87.007401, 329.0], [89.022903, 186.0], [95.012398, 487.0], [98.983803, 151.0], [99.007401, 549.0], [102.754402, 164.0], [110.514198, 156.0], [113.023102, 947.0], [115.001999, 179.0], [123.043404, 172.0], [144.552094, 193.0], [148.052002, 311.0], [163.075302, 386.0], [184.201294, 173.0], [192.078705, 600.0], [207.1017, 971.0], [222.660507, 170.0], [235.301193, 171.0], [251.056198, 452.0], [251.093094, 294.0], [363.537903, 176.0], [427.127106, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 114.0679 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338931", "EXTRACTSCAN": "17392", "SCANS": "17392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05al-2910200000-460afba67c57719ca7e8"}, "peaks": [[59.016399, 196.0], [59.026299, 84.0], [71.016296, 230.0], [85.067497, 202.0], [89.024498, 275.0], [89.064499, 103.0], [101.024101, 366.0], [113.024002, 155.0], [119.037102, 239.0], [131.035004, 499.0], [131.072495, 999.0], [143.043793, 305.0], [149.044601, 400.0], [161.044495, 185.0], [179.055405, 49.0], [191.055893, 881.0], [221.069397, 840.0], [455.184387, 854.0], [455.199707, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xanthotoxol (delta mass: 120.0217 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std1_7_21:scan:1634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338932", "EXTRACTSCAN": "17393", "SCANS": "17393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0093000000-978cdf937ab635734119"}, "peaks": [[145.029694, 30.0], [201.019699, 999.0], [233.061096, 65.0], [249.056107, 80.0], [277.050812, 19.0], [277.144714, 15.0], [321.040985, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 192.0636 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338933", "EXTRACTSCAN": "17394", "SCANS": "17394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2819000000-13a93c41fa7a61ea24b2"}, "peaks": [[59.012299, 34.0], [61.4324, 28.0], [71.349701, 63.0], [78.374702, 32.0], [79.391098, 27.0], [82.400597, 27.0], [96.781502, 26.0], [121.027901, 43.0], [147.043793, 75.0], [163.038803, 54.0], [173.022598, 36.0], [174.030594, 59.0], [175.0383, 189.0], [176.0466, 98.0], [176.410995, 29.0], [189.054306, 49.0], [190.062607, 152.0], [191.069901, 86.0], [193.049301, 54.0], [205.085907, 74.0], [208.073303, 75.0], [344.123596, 27.0], [359.149597, 999.0], [534.721985, 30.0], [545.045288, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-CARBOXALDEHYDE (delta mass: 44.0922 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2L_IE2_LPool_Neg:scan:2394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338934", "EXTRACTSCAN": "17395", "SCANS": "17395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-af76627e93ea99056397"}, "peaks": [[128.116302, 12.0], [142.131699, 23.0], [143.050201, 104.0], [144.053696, 999.0], [144.092804, 23.0], [170.126694, 11.0], [188.018097, 11.0], [188.043701, 238.0], [188.072098, 23.0], [188.108505, 18.0], [188.137497, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 508.1589 Da; putative annotation: (5Z)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid; putative formula: C24H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338935", "EXTRACTSCAN": "17396", "SCANS": "17396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05xr-6911040000-15a64a6ca3917f731ae6"}, "peaks": [[56.653599, 64.0], [59.0126, 529.0], [59.778599, 71.0], [69.033203, 345.0], [69.535599, 74.0], [71.012703, 212.0], [80.884903, 107.0], [88.459503, 80.0], [89.023399, 182.0], [101.023201, 241.0], [113.023804, 133.0], [116.926697, 86.0], [119.034203, 120.0], [121.064598, 501.0], [135.582794, 83.0], [136.285202, 82.0], [139.003098, 170.0], [139.075104, 88.0], [142.140701, 81.0], [149.023407, 102.0], [165.055099, 263.0], [171.857101, 100.0], [191.914307, 93.0], [195.066299, 189.0], [209.0448, 193.0], [252.375, 88.0], [319.118988, 139.0], [389.108093, 172.0], [519.113525, 89.0], [525.161377, 999.0], [542.118896, 89.0], [630.956482, 126.0], [676.120483, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 129.0443 Da; putative annotation: L-Glutamic acid; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:2200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338936", "EXTRACTSCAN": "17397", "SCANS": "17397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2923000000-50c198b12f428159ccae"}, "peaks": [[78.962196, 81.0], [96.968498, 713.0], [102.0569, 144.0], [102.069801, 26.0], [128.035995, 455.0], [138.979507, 185.0], [144.063095, 31.0], [146.044403, 999.0], [168.987106, 136.0], [170.042496, 221.0], [188.050705, 36.0], [199.002899, 221.0], [200.058304, 404.0], [272.081299, 194.0], [290.083313, 200.0], [370.059387, 301.0], [388.069489, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 165.0423 Da; putative annotation: 4-Pyridoxic acid; putative formula: C8H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338937", "EXTRACTSCAN": "17398", "SCANS": "17398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-6900000000-b2753034a75228cac2f8"}, "peaks": [[59.016899, 455.0], [59.023602, 99.0], [59.0317, 119.0], [71.015404, 369.0], [73.032097, 88.0], [85.0299, 238.0], [89.026001, 146.0], [96.959297, 381.0], [101.023003, 129.0], [108.044701, 268.0], [120.044403, 367.0], [122.060799, 342.0], [136.039902, 120.0], [138.054794, 999.0], [164.040497, 528.0], [181.077393, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 672.4093 Da; putative annotation: N/A; putative formula: C36H64O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338938", "EXTRACTSCAN": "17399", "SCANS": "17399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wni-5910000000-c762547350e941a371f7"}, "peaks": [[57.220501, 51.0], [59.012501, 145.0], [61.6982, 54.0], [67.610397, 420.0], [71.012398, 184.0], [85.028, 220.0], [87.043999, 201.0], [89.023003, 240.0], [97.005898, 113.0], [101.059601, 999.0], [113.0233, 521.0], [115.075104, 133.0], [116.927399, 189.0], [131.033905, 497.0], [143.070099, 110.0], [173.080704, 78.0], [225.185303, 109.0], [233.102203, 148.0], [253.216797, 95.0], [463.318512, 57.0], [821.513428, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P81:scan:19708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338939", "EXTRACTSCAN": "17400", "SCANS": "17400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0619000000-0b44fe21730ce528b656"}, "peaks": [[101.6586, 39.0], [113.027397, 457.0], [119.0364, 258.0], [143.378204, 39.0], [149.044098, 445.0], [161.044006, 523.0], [161.046005, 464.0], [179.056793, 340.0], [268.004791, 238.0], [289.068298, 254.0], [295.197998, 125.0], [311.006897, 199.0], [341.088593, 367.0], [341.091614, 261.0], [341.109192, 39.0], [341.112091, 999.0], [341.115112, 140.0], [342.104797, 507.0], [342.110687, 308.0], [367.91449, 371.0], [375.2966, 152.0], [385.065308, 418.0], [431.080688, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 218.0413 Da; putative annotation: N/A; putative formula: C5H2N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:12588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338940", "EXTRACTSCAN": "17401", "SCANS": "17401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-4900100000-d150a753d6125c7604f5"}, "peaks": [[46.8736, 115.0], [47.4123, 116.0], [59.014301, 261.0], [71.014099, 153.0], [72.993599, 193.0], [75.009003, 315.0], [113.024597, 215.0], [129.019699, 141.0], [131.033997, 114.0], [193.036499, 999.0], [195.0522, 987.0], [411.081085, 375.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 226.0843 Da; putative annotation: N/A; putative formula: C11H14O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B8:scan:577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338941", "EXTRACTSCAN": "17402", "SCANS": "17402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1920000000-21cc19d4295462f4c5e8"}, "peaks": [[51.218399, 93.0], [52.7621, 78.0], [52.911098, 95.0], [59.3592, 88.0], [64.168999, 81.0], [79.793999, 87.0], [84.923599, 105.0], [121.029198, 99.0], [134.727402, 122.0], [153.056, 143.0], [165.019501, 174.0], [179.035507, 106.0], [180.043106, 546.0], [182.022507, 421.0], [195.065903, 999.0], [197.045395, 795.0], [202.273895, 93.0], [225.076996, 562.0], [245.910995, 103.0], [266.283508, 112.0], [357.871796, 117.0], [399.111206, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 736.2654 Da; putative annotation: N/A; putative formula: C43H40N6O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338942", "EXTRACTSCAN": "17403", "SCANS": "17403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vl-3922100000-53a87e932674a8cbed99"}, "peaks": [[65.851997, 328.0], [71.012901, 848.0], [89.022903, 388.0], [101.023102, 535.0], [101.710403, 381.0], [113.023598, 473.0], [131.034103, 738.0], [175.039001, 748.0], [193.049805, 999.0], [265.071411, 873.0], [325.093414, 873.0], [409.538696, 354.0], [417.151703, 390.0], [608.487793, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 294.0294 Da; putative annotation: N/A; putative formula: C13H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338943", "EXTRACTSCAN": "17404", "SCANS": "17404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9410000000-3967408044eb61f13be2"}, "peaks": [[55.400398, 145.0], [59.013802, 638.0], [62.448399, 168.0], [64.620003, 180.0], [69.924004, 161.0], [70.886002, 169.0], [71.014, 999.0], [73.029503, 171.0], [78.959, 326.0], [85.029404, 387.0], [85.134598, 169.0], [89.024597, 239.0], [89.5168, 155.0], [90.528297, 160.0], [97.0298, 231.0], [101.024498, 712.0], [101.354599, 154.0], [113.024498, 390.0], [119.034798, 199.0], [127.713402, 150.0], [137.795898, 168.0], [161.045593, 386.0], [215.079895, 326.0], [215.100296, 216.0], [245.323303, 175.0], [304.816315, 383.0], [473.084503, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1H-Indol-5-yl)ethanone (delta mass: 30.0101 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:1:scan:1614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338944", "EXTRACTSCAN": "17405", "SCANS": "17405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-05af62e8398888f2a9da"}, "peaks": [[117.033699, 29.0], [118.029099, 14.0], [143.049393, 29.0], [158.060394, 999.0], [161.060394, 14.0], [170.060593, 200.0], [188.071198, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 179.9003 Da; putative annotation: N/A; putative formula: C3O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_13_EMR_04_55_TC_Hilic_neg-EMR_04_55_TC:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338945", "EXTRACTSCAN": "17406", "SCANS": "17406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0940000000-90b072f8c4b980482b71"}, "peaks": [[59.016399, 69.0], [93.035202, 87.0], [101.024902, 36.0], [119.035599, 217.0], [119.049896, 79.0], [151.064499, 44.0], [163.044998, 162.0], [164.036499, 23.0], [164.049103, 23.0], [180.066803, 999.0], [180.076706, 24.0], [180.080795, 49.0], [181.069702, 704.0], [198.953506, 76.0], [214.915207, 93.0], [221.094101, 148.0], [232.921097, 331.0], [246.999207, 57.0], [264.976715, 265.0], [265.121796, 29.0], [265.143311, 265.0], [306.939911, 95.0], [360.966888, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 358.1004 Da; putative annotation: N/A; putative formula: C16H23O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098478_n:scan:794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338946", "EXTRACTSCAN": "17407", "SCANS": "17407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9403000000-8489ee7a8b664b55dc88"}, "peaks": [[54.264999, 120.0], [59.012299, 999.0], [71.012299, 655.0], [84.510902, 125.0], [87.078903, 145.0], [89.022797, 555.0], [101.022903, 565.0], [113.711197, 134.0], [119.0336, 299.0], [125.023003, 210.0], [141.783707, 130.0], [357.098114, 774.0], [374.615509, 140.0], [385.562103, 190.0], [434.933014, 142.0], [458.930695, 138.0], [537.167603, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 1.9272 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "168.962000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:10992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338947", "EXTRACTSCAN": "17408", "SCANS": "17408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-2900000000-742814aa6abee901b4e1"}, "peaks": [[57.0331, 15.0], [59.012402, 24.0], [61.987, 326.0], [65.0019, 30.0], [76.968697, 10.0], [79.956001, 11.0], [81.033203, 180.0], [82.036598, 21.0], [82.952797, 278.0], [83.012497, 84.0], [84.0158, 14.0], [84.949898, 140.0], [95.049004, 26.0], [101.059601, 16.0], [102.955498, 28.0], [106.065002, 25.0], [107.012398, 21.0], [110.933403, 11.0], [110.974503, 243.0], [123.043999, 999.0], [124.047401, 164.0], [125.023399, 90.0], [125.049202, 15.0], [138.928101, 71.0], [138.951202, 39.0], [140.924103, 30.0], [151.002594, 35.0], [152.006699, 13.0], [152.916504, 28.0], [154.946396, 349.0], [155.945908, 25.0], [156.942398, 14.0], [167.034103, 858.0], [167.903397, 13.0], [168.037399, 165.0], [168.835007, 23.0], [168.962204, 407.0], [169.013702, 17.0], [169.039093, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 39.9481 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338948", "EXTRACTSCAN": "17409", "SCANS": "17409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6910000000-40177f675aea5fb07d46"}, "peaks": [[55.017899, 18.0], [59.012901, 116.0], [69.033699, 11.0], [71.012901, 48.0], [72.991997, 22.0], [73.028503, 41.0], [75.007797, 298.0], [81.0336, 14.0], [83.012901, 32.0], [83.049103, 10.0], [85.028603, 70.0], [87.007797, 95.0], [87.044098, 19.0], [89.023399, 23.0], [92.927101, 92.0], [97.028702, 22.0], [99.007698, 52.0], [99.0439, 22.0], [101.0233, 56.0], [111.044296, 13.0], [113.023697, 13.0], [115.039101, 46.0], [117.018204, 36.0], [131.034393, 13.0], [143.034103, 21.0], [145.013596, 42.0], [159.029495, 12.0], [162.892899, 13.0], [176.899994, 46.0], [177.039902, 999.0], [177.075104, 23.0], [217.072006, 10.0], [219.978394, 12.0], [220.005096, 16.0], [234.999405, 73.0], [235.082199, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 130.0267 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338949", "EXTRACTSCAN": "17410", "SCANS": "17410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-8903000000-d689fc35d99a9a0afe16"}, "peaks": [[55.018101, 55.0], [57.033798, 77.0], [59.0131, 252.0], [69.033997, 57.0], [71.013199, 458.0], [72.9925, 190.0], [73.028801, 124.0], [75.008102, 168.0], [81.033997, 46.0], [83.013298, 55.0], [85.028999, 324.0], [87.008301, 805.0], [89.024101, 41.0], [95.013496, 32.0], [97.029198, 83.0], [99.0084, 112.0], [99.0448, 52.0], [101.024101, 124.0], [103.003403, 94.0], [109.029404, 57.0], [111.008598, 111.0], [111.045197, 39.0], [113.0243, 192.0], [115.003403, 256.0], [125.0242, 73.0], [127.003601, 30.0], [127.0401, 73.0], [129.019302, 185.0], [131.034698, 76.0], [135.029694, 91.0], [139.039703, 42.0], [141.019196, 160.0], [142.998398, 40.0], [143.034607, 25.0], [147.029907, 68.0], [153.019196, 102.0], [159.029495, 45.0], [161.009201, 85.0], [165.040207, 133.0], [171.030396, 86.0], [175.024704, 719.0], [183.029907, 31.0], [189.040405, 53.0], [201.041199, 73.0], [205.035004, 44.0], [213.040497, 36.0], [233.029907, 59.0], [243.051102, 32.0], [305.051605, 65.0], [323.062195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 591.5582 Da; putative annotation: N/A; putative formula: C38H73NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.614000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:24M.N3:scan:14225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338950", "EXTRACTSCAN": "17411", "SCANS": "17411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-6610039700-18032bb9235d9b9289df"}, "peaks": [[59.013199, 203.0], [59.015598, 108.0], [71.012703, 72.0], [89.023903, 392.0], [89.025803, 139.0], [89.027702, 88.0], [101.023003, 124.0], [113.023102, 79.0], [119.033401, 299.0], [119.037804, 81.0], [161.044098, 70.0], [179.054703, 123.0], [179.057404, 151.0], [280.26239, 92.0], [281.283112, 112.0], [590.553284, 472.0], [590.570618, 98.0], [608.55603, 314.0], [608.560974, 386.0], [608.565979, 384.0], [608.576111, 133.0], [608.588684, 98.0], [770.613525, 999.0], [770.641785, 95.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 606.2375 Da; putative annotation: N/A; putative formula: C37H38N2O2S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338951", "EXTRACTSCAN": "17412", "SCANS": "17412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9710002200-ee235b949922ed9f103f"}, "peaks": [[55.017601, 195.0], [58.004601, 86.0], [59.012501, 313.0], [68.384003, 45.0], [68.387703, 54.0], [68.996696, 55.0], [69.033096, 67.0], [71.012497, 919.0], [73.028198, 448.0], [79.017502, 68.0], [81.033096, 63.0], [83.012497, 550.0], [85.028099, 188.0], [85.999397, 63.0], [87.007301, 96.0], [89.022797, 69.0], [95.012604, 145.0], [97.028297, 361.0], [99.0075, 418.0], [101.023102, 762.0], [109.028198, 68.0], [113.023201, 404.0], [115.038902, 367.0], [119.0336, 49.0], [124.015198, 48.0], [125.023201, 295.0], [127.038696, 44.0], [137.0233, 64.0], [139.038803, 96.0], [143.033905, 218.0], [149.025803, 44.0], [157.049698, 85.0], [161.044693, 999.0], [175.060699, 160.0], [235.082108, 374.0], [249.097, 131.0], [291.108307, 351.0], [305.124207, 87.0], [411.149597, 51.0], [425.165405, 46.0], [467.176208, 101.0], [545.205688, 97.0], [559.223328, 206.0], [601.240784, 127.0], [629.226685, 90.0], [643.245605, 512.0], [647.239319, 54.0], [661.255981, 456.0], [721.276978, 647.0], [767.285217, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 179.9726 Da; putative annotation: N/A; putative formula: C4H4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:8542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338952", "EXTRACTSCAN": "17413", "SCANS": "17413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-3910000000-283c72e98ff268ca8a45"}, "peaks": [[57.033001, 10.0], [59.012299, 479.0], [61.9869, 23.0], [71.0084, 14.0], [71.012199, 75.0], [72.991501, 69.0], [73.028099, 29.0], [75.007301, 34.0], [85.027901, 76.0], [87.007301, 22.0], [89.022697, 50.0], [95.012299, 33.0], [99.007103, 21.0], [101.022797, 40.0], [103.0019, 50.0], [109.590103, 10.0], [113.022697, 222.0], [113.030998, 15.0], [115.002197, 10.0], [117.017197, 21.0], [120.010498, 52.0], [126.999397, 999.0], [131.033203, 35.0], [133.012299, 13.0], [141.014999, 712.0], [148.777893, 12.0], [153.126602, 59.0], [157.014496, 13.0], [163.022507, 10.0], [175.023407, 42.0], [179.1064, 21.0], [193.033493, 266.0], [197.116196, 54.0], [208.931503, 14.0], [208.953705, 22.0], [209.003006, 67.0], [209.078003, 91.0], [209.116806, 12.0], [223.018997, 30.0], [247.001007, 11.0], [290.957611, 10.0], [291.02771, 44.0], [291.081299, 33.0], [291.918091, 20.0], [373.147003, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 132.0536 Da; putative annotation: N/A; putative formula: C4H8N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338953", "EXTRACTSCAN": "17414", "SCANS": "17414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024l-0913000000-b19317890f7c88dc7010"}, "peaks": [[134.4655, 65.0], [140.621902, 53.0], [143.033997, 79.0], [148.751694, 86.0], [161.031693, 73.0], [161.044403, 990.0], [173.537796, 999.0], [173.557404, 146.0], [179.054993, 760.0], [195.0923, 63.0], [221.066101, 160.0], [243.918106, 78.0], [263.076385, 70.0], [281.086212, 140.0], [323.09729, 92.0], [341.107513, 995.0], [374.391998, 64.0], [427.083405, 124.0], [458.828003, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 128.0477 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338954", "EXTRACTSCAN": "17415", "SCANS": "17415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6901400000-793d094d43deff146d5a"}, "peaks": [[71.013, 153.0], [74.553596, 109.0], [87.007896, 111.0], [89.023697, 420.0], [99.044403, 920.0], [101.023499, 220.0], [103.430901, 97.0], [113.023499, 241.0], [119.033699, 149.0], [126.707497, 104.0], [131.889297, 116.0], [173.534897, 849.0], [173.554001, 410.0], [179.054306, 163.0], [323.097107, 202.0], [341.106812, 208.0], [423.1492, 999.0], [424.157196, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 195.0748 Da; putative annotation: N/A; putative formula: C6H13NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_57_T10_NEG:scan:5871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338955", "EXTRACTSCAN": "17416", "SCANS": "17416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9700000000-c06ef48bb4a59d2b7b8e"}, "peaks": [[59.012501, 156.0], [59.013, 261.0], [59.013401, 307.0], [59.013802, 218.0], [59.014198, 118.0], [71.011902, 93.0], [71.012497, 280.0], [71.013, 480.0], [71.013603, 611.0], [71.014198, 459.0], [71.014702, 256.0], [71.015297, 68.0], [72.0075, 89.0], [72.008102, 175.0], [72.008698, 260.0], [72.0093, 243.0], [72.009804, 147.0], [72.992104, 64.0], [72.992699, 78.0], [72.993301, 70.0], [74.023102, 123.0], [74.023804, 228.0], [74.024399, 322.0], [74.025002, 272.0], [74.025597, 160.0], [89.022499, 157.0], [89.0233, 324.0], [89.024101, 500.0], [89.024902, 492.0], [89.025703, 312.0], [89.026497, 142.0], [101.021896, 104.0], [101.022903, 231.0], [101.023903, 368.0], [101.024803, 389.0], [101.025803, 254.0], [101.026802, 123.0], [104.032402, 150.0], [104.033401, 447.0], [104.034401, 768.0], [104.0354, 999.0], [104.0364, 772.0], [104.037399, 448.0], [104.038399, 137.0], [131.034393, 66.0], [131.035797, 65.0], [149.042694, 133.0], [149.044403, 219.0], [149.046204, 228.0], [149.047897, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 508.2697 Da; putative annotation: N/A; putative formula: C29H32N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338956", "EXTRACTSCAN": "17417", "SCANS": "17417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9803001000-9acceea1a37993d0fa1f"}, "peaks": [[50.596298, 185.0], [51.089901, 201.0], [54.235298, 161.0], [58.401001, 182.0], [59.012798, 608.0], [65.797501, 186.0], [71.012901, 511.0], [73.047699, 247.0], [76.783401, 257.0], [85.028702, 346.0], [89.023499, 186.0], [96.2528, 214.0], [101.023598, 999.0], [106.850304, 201.0], [109.545097, 173.0], [113.023499, 386.0], [125.654999, 177.0], [128.567703, 188.0], [129.073807, 180.0], [133.041504, 222.0], [138.302002, 194.0], [143.034607, 203.0], [161.044998, 224.0], [279.973602, 208.0], [303.493103, 358.0], [303.515686, 424.0], [315.907806, 183.0], [335.222595, 335.0], [453.718994, 208.0], [547.211914, 227.0], [659.329285, 694.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 335.1107 Da; putative annotation: N/A; putative formula: C17H22NO2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:2772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338957", "EXTRACTSCAN": "17418", "SCANS": "17418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1190360000-2c8d8309868ff1026b41"}, "peaks": [[59.014, 29.0], [59.689098, 17.0], [59.693001, 29.0], [72.993103, 16.0], [73.029404, 58.0], [80.965202, 13.0], [87.008904, 32.0], [97.029602, 17.0], [99.008698, 17.0], [101.024597, 18.0], [113.024498, 21.0], [123.045403, 14.0], [123.578796, 14.0], [125.061302, 15.0], [137.061707, 14.0], [149.5336, 15.0], [152.344894, 15.0], [152.449905, 14.0], [175.076004, 14.0], [202.078705, 999.0], [203.082306, 135.0], [203.106903, 15.0], [294.915314, 13.0], [327.671997, 14.0], [340.168915, 14.0], [341.176605, 21.0], [343.190094, 15.0], [385.165894, 29.0], [387.985199, 15.0], [399.17981, 20.0], [401.159302, 15.0], [417.191498, 45.0], [417.227295, 15.0], [429.154907, 28.0], [431.173706, 18.0], [431.243591, 22.0], [449.217987, 28.0], [461.183899, 54.0], [461.219513, 30.0], [475.234497, 21.0], [486.235199, 13.0], [491.189301, 17.0], [493.2117, 59.0], [493.247406, 54.0], [505.169403, 46.0], [505.210205, 36.0], [537.156372, 43.0], [537.193787, 339.0], [537.231079, 333.0], [537.276001, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 235.1576 Da; putative annotation: N/A; putative formula: C14H21NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G8:scan:981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338958", "EXTRACTSCAN": "17419", "SCANS": "17419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9602000000-025125a1c49a58b2d3ab"}, "peaks": [[59.013199, 688.0], [61.8246, 203.0], [71.013397, 999.0], [73.028999, 275.0], [80.931602, 215.0], [85.028801, 378.0], [89.0243, 285.0], [91.920197, 288.0], [101.024101, 742.0], [113.0252, 374.0], [161.046204, 960.0], [172.853195, 236.0], [325.638611, 252.0], [371.208099, 773.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 64.0145 Da; putative annotation: N/A; putative formula: C2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:4025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338959", "EXTRACTSCAN": "17420", "SCANS": "17420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-11b79412b9726cafef80"}, "peaks": [[59.012402, 46.0], [61.9869, 22.0], [72.007599, 37.0], [74.023201, 77.0], [78.957603, 31.0], [88.038803, 19.0], [89.022797, 121.0], [96.968002, 76.0], [117.0541, 14.0], [127.074402, 17.0], [128.033493, 36.0], [136.038605, 38.0], [146.0439, 11.0], [147.043304, 143.0], [164.069901, 999.0], [165.040298, 11.0], [165.073395, 50.0], [174.990707, 17.0], [184.096603, 14.0], [184.974396, 20.0], [186.075394, 54.0], [186.871002, 22.0], [186.990799, 67.0], [202.106003, 21.0], [203.971298, 31.0], [204.882095, 25.0], [205.001495, 43.0], [228.085693, 12.0], [245.885605, 11.0], [246.026093, 27.0], [246.0737, 20.0], [246.097702, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_13:scan:2059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338960", "EXTRACTSCAN": "17421", "SCANS": "17421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1590200000-99802a6aa3a207e16b64"}, "peaks": [[59.012501, 305.0], [67.158096, 24.0], [77.8601, 21.0], [79.4981, 27.0], [85.028198, 28.0], [86.6903, 23.0], [111.120003, 26.0], [113.419701, 26.0], [146.404099, 29.0], [147.065201, 999.0], [172.742004, 25.0], [174.843506, 24.0], [206.001495, 125.0], [214.764297, 23.0], [217.685806, 24.0], [236.108398, 86.0], [252.102203, 67.0], [254.119995, 56.0], [280.097687, 811.0], [296.047791, 27.0], [298.064209, 799.0], [316.074707, 157.0], [347.253387, 31.0], [361.417999, 31.0], [446.137909, 533.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 82.0034 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D20_NEG:scan:4159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338961", "EXTRACTSCAN": "17422", "SCANS": "17422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-6900000000-ec0ea9a4174661498e8a"}, "peaks": [[52.3843, 71.0], [53.869202, 75.0], [61.307098, 76.0], [65.999901, 85.0], [70.103203, 76.0], [71.0131, 213.0], [72.992401, 326.0], [73.028702, 129.0], [73.147202, 68.0], [74.421799, 74.0], [76.699501, 82.0], [78.671303, 77.0], [85.028702, 304.0], [87.889297, 82.0], [89.023697, 125.0], [101.023598, 187.0], [109.7714, 81.0], [113.023598, 782.0], [130.241302, 74.0], [131.033997, 161.0], [160.447205, 75.0], [175.023895, 87.0], [176.786896, 75.0], [176.876007, 85.0], [193.034393, 999.0], [226.841095, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 84.0284 Da; putative annotation: N/A; putative formula: C3H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096887_n:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338962", "EXTRACTSCAN": "17423", "SCANS": "17423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-9300020000-7763be3cc00078e3dc85"}, "peaks": [[51.0252, 222.0], [53.319199, 182.0], [59.012199, 999.0], [62.8834, 187.0], [65.048599, 181.0], [71.012299, 548.0], [72.687302, 223.0], [72.991798, 212.0], [73.027496, 228.0], [73.0998, 183.0], [85.028297, 275.0], [89.022903, 714.0], [101.0233, 251.0], [108.4841, 235.0], [110.177101, 187.0], [142.611603, 216.0], [153.055099, 296.0], [165.054901, 403.0], [222.190308, 218.0], [372.999695, 285.0], [419.172607, 403.0], [551.213318, 872.0], [564.87323, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 210.0318 Da; putative annotation: N/A; putative formula: C6H14N2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097063_n:scan:978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338963", "EXTRACTSCAN": "17424", "SCANS": "17424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-5943100000-02dafc2dd9e415e07aaa"}, "peaks": [[59.012402, 629.0], [59.766899, 140.0], [63.005501, 142.0], [71.012398, 521.0], [85.027702, 170.0], [89.022797, 529.0], [93.296402, 149.0], [101.022903, 258.0], [113.023399, 269.0], [116.412102, 186.0], [151.039398, 177.0], [153.054993, 219.0], [165.054199, 267.0], [181.013794, 243.0], [181.050293, 339.0], [182.020996, 193.0], [193.050507, 414.0], [196.036102, 277.0], [197.045105, 838.0], [211.060699, 938.0], [221.748398, 164.0], [228.8181, 195.0], [241.038803, 177.0], [255.117493, 180.0], [299.080688, 206.0], [341.090698, 240.0], [343.11969, 999.0], [356.628601, 189.0], [403.139099, 200.0], [436.49881, 200.0], [461.57251, 186.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 330.0956 Da; putative annotation: N/A; putative formula: C17H19N2OPS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:14294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338964", "EXTRACTSCAN": "17425", "SCANS": "17425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-5950000000-55d06ae9066927143ef0"}, "peaks": [[57.033001, 47.0], [59.012402, 58.0], [61.458199, 51.0], [61.9869, 650.0], [66.839203, 55.0], [71.012497, 49.0], [83.012497, 104.0], [89.022903, 592.0], [92.176697, 143.0], [112.984398, 195.0], [123.0439, 402.0], [125.0233, 287.0], [129.974396, 62.0], [143.049194, 226.0], [146.964798, 73.0], [151.002197, 72.0], [157.010498, 372.0], [167.033798, 938.0], [180.941101, 71.0], [197.077606, 48.0], [208.935501, 214.0], [224.999893, 87.0], [225.926498, 161.0], [239.905701, 49.0], [253.885696, 58.0], [289.071686, 999.0], [290.076202, 144.0], [292.985809, 73.0], [307.104187, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Khelloside (delta mass: 454.1387 Da; putative annotation: N/A; putative formula: C24H18N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8386:scan:269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338965", "EXTRACTSCAN": "17426", "SCANS": "17426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0480900000-cde332fd7180bd5f2769"}, "peaks": [[85.026802, 30.0], [95.025703, 44.0], [95.245399, 15.0], [101.023697, 60.0], [125.020699, 26.0], [131.015198, 29.0], [141.0336, 23.0], [159.0271, 20.0], [161.044403, 342.0], [161.101501, 11.0], [161.543396, 15.0], [171.052704, 39.0], [175.024902, 44.0], [185.030502, 44.0], [186.032104, 36.0], [190.693298, 90.0], [201.016495, 171.0], [202.014404, 42.0], [203.0345, 118.0], [205.056305, 34.0], [217.050003, 69.0], [219.599197, 15.0], [221.531006, 24.0], [222.475494, 21.0], [228.049606, 38.0], [229.016602, 169.0], [229.046997, 27.0], [230.0186, 82.0], [241.052002, 14.0], [243.015305, 30.0], [244.038696, 49.0], [245.0466, 470.0], [245.086395, 12.0], [246.041199, 46.0], [255.026505, 24.0], [267.032196, 50.0], [271.015289, 18.0], [281.045288, 19.0], [285.519897, 15.0], [299.045013, 16.0], [359.074707, 20.0], [389.090698, 20.0], [393.075592, 26.0], [407.098389, 999.0], [408.098602, 83.0], [410.816315, 14.0], [453.007202, 21.0], [453.100708, 487.0], [454.107788, 75.0], [841.153625, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:1 (delta mass: 46.0023 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D2_TS_C_Lip_Neg:scan:4487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338966", "EXTRACTSCAN": "17427", "SCANS": "17427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0190060000-91f81d5b08c214aab233"}, "peaks": [[147.296707, 13.0], [147.305496, 25.0], [147.316193, 32.0], [147.324997, 13.0], [147.334702, 12.0], [173.406693, 66.0], [281.247314, 999.0], [299.25769, 133.0], [409.378204, 10.0], [563.448181, 13.0], [563.502319, 817.0], [572.370178, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO01044 Hexahydrocurcumin (delta mass: 35.9704 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:6440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338967", "EXTRACTSCAN": "17428", "SCANS": "17428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0639000000-4176984b522837860f4a"}, "peaks": [[91.057297, 14.0], [92.055099, 11.0], [108.030899, 11.0], [109.043503, 23.0], [110.027702, 11.0], [110.061699, 27.0], [111.066803, 12.0], [112.040497, 24.0], [113.046402, 19.0], [125.8741, 37.0], [127.051804, 76.0], [128.054199, 45.0], [130.087799, 13.0], [143.1194, 19.0], [147.046295, 35.0], [148.051193, 27.0], [163.088806, 62.0], [164.072495, 135.0], [164.091904, 60.0], [165.076202, 90.0], [179.048599, 48.0], [180.053207, 30.0], [181.095795, 25.0], [182.100998, 52.0], [206.092606, 24.0], [207.090805, 30.0], [208.077698, 12.0], [215.092102, 25.0], [217.133301, 27.0], [218.140396, 49.0], [224.093704, 11.0], [224.117203, 10.0], [225.108002, 27.0], [231.116898, 43.0], [232.117004, 103.0], [246.133499, 11.0], [262.13089, 67.0], [302.165802, 23.0], [328.973114, 18.0], [329.173187, 72.0], [371.231903, 55.0], [371.96701, 25.0], [372.154114, 11.0], [372.967712, 19.0], [373.161285, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 132.0455 Da; putative annotation: N/A; putative formula: C6H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D013d-14_20190519072247:scan:3290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338968", "EXTRACTSCAN": "17429", "SCANS": "17429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0api-7943000000-a8601a955ad6de183d66"}, "peaks": [[50.5522, 97.0], [51.129902, 91.0], [51.568901, 97.0], [58.801899, 97.0], [59.344799, 132.0], [60.618099, 112.0], [65.012901, 275.0], [66.008301, 405.0], [66.976601, 123.0], [72.8825, 110.0], [75.087196, 101.0], [78.667297, 137.0], [90.008301, 179.0], [94.911697, 110.0], [96.4132, 110.0], [106.039803, 999.0], [107.035004, 261.0], [118.039597, 181.0], [130.040298, 134.0], [131.035202, 292.0], [145.051498, 204.0], [157.052002, 145.0], [158.046005, 156.0], [196.064102, 163.0], [197.207794, 133.0], [208.063202, 145.0], [210.079102, 130.0], [211.072998, 156.0], [223.073196, 153.0], [248.069504, 161.0], [249.088898, 187.0], [264.099915, 144.0], [276.100098, 211.0], [303.1138, 251.0], [330.122894, 478.0], [349.491211, 129.0], [357.134186, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 301.1657 Da; putative annotation: N/A; putative formula: C14H19N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:1886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338969", "EXTRACTSCAN": "17430", "SCANS": "17430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-3972000000-7047086c097bc3f44210"}, "peaks": [[56.870399, 38.0], [59.012402, 197.0], [63.138, 40.0], [63.285702, 46.0], [65.873497, 40.0], [66.744003, 42.0], [67.3302, 38.0], [74.023201, 245.0], [75.755501, 46.0], [89.023102, 220.0], [95.9692, 44.0], [100.0392, 746.0], [101.023102, 448.0], [104.033997, 260.0], [119.033997, 338.0], [125.034897, 193.0], [130.086105, 69.0], [143.118103, 110.0], [153.636993, 45.0], [160.061203, 48.0], [195.113602, 203.0], [238.156204, 207.0], [256.13089, 743.0], [270.146606, 999.0], [300.158295, 459.0], [314.549713, 49.0], [374.307587, 54.0], [477.22049, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 481.377 Da; putative annotation: N/A; putative formula: C28H51NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G2:scan:1926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338970", "EXTRACTSCAN": "17431", "SCANS": "17431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-9520102000-48e28f320664ed5a6b1c"}, "peaks": [[56.690399, 314.0], [59.013199, 999.0], [68.240303, 391.0], [71.012802, 430.0], [81.4151, 407.0], [89.024101, 931.0], [89.257202, 399.0], [101.024597, 559.0], [115.022499, 369.0], [119.034599, 476.0], [124.230301, 375.0], [125.097504, 360.0], [179.056595, 418.0], [221.404999, 470.0], [280.163788, 411.0], [465.1698, 531.0], [600.258301, 478.0], [660.429016, 499.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 179.0754 Da; putative annotation: N/A; putative formula: C10H13NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC02:scan:1177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338971", "EXTRACTSCAN": "17432", "SCANS": "17432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0948000000-56630300fdcc77834b7a"}, "peaks": [[101.043297, 690.0], [103.004601, 780.0], [109.068001, 647.0], [111.033302, 515.0], [113.026299, 875.0], [154.342606, 163.0], [156.179993, 94.0], [186.0327, 750.0], [193.032806, 596.0], [201.080399, 999.0], [224.465698, 369.0], [257.59201, 69.0], [268.105011, 575.0], [276.545807, 347.0], [279.407013, 69.0], [310.092896, 459.0], [310.109711, 613.0], [310.112488, 716.0], [329.173096, 562.0], [344.090607, 446.0], [354.104614, 437.0], [372.113495, 562.0], [372.202393, 815.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 17.0004 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_A:scan:1172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338972", "EXTRACTSCAN": "17433", "SCANS": "17433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-9c8f13bc0ac4305ed338"}, "peaks": [[122.034798, 23.0], [135.0439, 233.0], [136.049194, 13.0], [137.0345, 123.0], [160.039398, 234.0], [161.047501, 70.0], [162.055099, 999.0], [162.988007, 26.0], [163.058701, 47.0], [164.033005, 80.0], [165.036102, 11.0], [179.056702, 594.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 305.0431 Da; putative annotation: N/A; putative formula: C8H11N5O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_503:scan:8633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338973", "EXTRACTSCAN": "17434", "SCANS": "17434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4910400000-1f0d91423d8e29dd0b32"}, "peaks": [[50.5028, 24.0], [51.1049, 21.0], [56.274899, 24.0], [57.292099, 23.0], [62.9249, 21.0], [82.742699, 23.0], [91.909203, 26.0], [93.0345, 418.0], [102.723602, 26.0], [119.532204, 30.0], [122.277901, 23.0], [129.289001, 29.0], [169.066101, 999.0], [178.988907, 66.0], [192.149796, 23.0], [213.056107, 144.0], [248.047394, 46.0], [266.335114, 26.0], [300.334503, 26.0], [403.058807, 112.0], [446.114288, 449.0], [474.106812, 25.0], [474.284485, 32.0], [474.402588, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338974", "EXTRACTSCAN": "17435", "SCANS": "17435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9601000000-9951c3cabdf27863c94d"}, "peaks": [[50.4748, 35.0], [55.111801, 38.0], [57.0336, 191.0], [58.101398, 43.0], [59.012901, 254.0], [60.315601, 34.0], [69.0336, 40.0], [71.0131, 209.0], [72.991898, 144.0], [73.028198, 102.0], [75.007797, 960.0], [80.095001, 41.0], [81.033302, 81.0], [83.012604, 89.0], [85.028603, 573.0], [87.007698, 174.0], [87.044502, 53.0], [89.023399, 67.0], [91.119698, 45.0], [95.012703, 81.0], [96.182404, 40.0], [97.028397, 60.0], [99.007599, 162.0], [99.044197, 68.0], [101.0233, 171.0], [109.028397, 99.0], [111.043602, 49.0], [112.015404, 66.0], [112.039703, 41.0], [113.0233, 329.0], [115.038902, 53.0], [127.0392, 101.0], [129.018494, 999.0], [130.783798, 35.0], [131.033493, 80.0], [137.023407, 70.0], [137.059799, 42.0], [143.034607, 60.0], [145.049805, 45.0], [157.013397, 56.0], [162.837799, 142.0], [177.076599, 233.0], [220.438705, 218.0], [247.128906, 45.0], [257.113312, 59.0], [303.16629, 48.0], [305.114899, 54.0], [323.120087, 49.0], [331.148987, 78.0], [367.124115, 472.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 506.3599 Da; putative annotation: N/A; putative formula: C24H51N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096832_n:scan:2299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338975", "EXTRACTSCAN": "17436", "SCANS": "17436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9731010000-ed37284a7ef01a980a4b"}, "peaks": [[51.717999, 236.0], [55.251598, 228.0], [56.272099, 225.0], [59.012199, 794.0], [63.701801, 224.0], [71.012398, 430.0], [89.022903, 999.0], [96.506897, 268.0], [101.022903, 354.0], [102.034897, 279.0], [103.1614, 249.0], [112.984398, 677.0], [113.023003, 291.0], [125.095703, 387.0], [178.705795, 296.0], [179.055099, 466.0], [241.7491, 276.0], [251.179794, 265.0], [271.57489, 330.0], [286.331512, 314.0], [321.2117, 406.0], [390.75, 324.0], [566.740417, 317.0], [589.768127, 352.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 504.2092 Da; putative annotation: N/A; putative formula: C26H32O10)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338976", "EXTRACTSCAN": "17437", "SCANS": "17437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-6901000000-8da0b75b00553b715cc2"}, "peaks": [[59.012299, 147.0], [61.662102, 87.0], [63.734299, 93.0], [66.666801, 97.0], [71.012199, 508.0], [73.028, 763.0], [83.012299, 438.0], [85.027802, 136.0], [89.023003, 126.0], [96.941299, 106.0], [97.028198, 278.0], [101.023003, 999.0], [103.835098, 112.0], [113.023003, 258.0], [113.249802, 103.0], [115.0383, 204.0], [117.054398, 274.0], [117.517899, 115.0], [125.455399, 93.0], [131.092407, 108.0], [143.033798, 188.0], [152.524002, 98.0], [159.065399, 399.0], [161.044296, 951.0], [178.6409, 121.0], [221.066101, 137.0], [275.533691, 141.0], [337.149506, 337.0], [361.736511, 127.0], [633.71167, 161.0], [645.125671, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 232.1461 Da; putative annotation: N/A; putative formula: C15H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:9800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338977", "EXTRACTSCAN": "17438", "SCANS": "17438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1932100000-2f2ac1af7a02eb4bba72"}, "peaks": [[57.038502, 129.0], [85.029602, 158.0], [99.008797, 184.0], [129.018707, 999.0], [159.030502, 287.0], [161.042099, 398.0], [175.044296, 38.0], [177.040894, 890.0], [187.087906, 39.0], [221.147202, 169.0], [249.149094, 472.0], [265.142792, 371.0], [266.151886, 46.0], [327.218994, 103.0], [379.208008, 222.0], [381.216187, 111.0], [381.24231, 167.0], [427.099213, 294.0], [427.170593, 177.0], [427.207092, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 83.001 Da; putative annotation: N/A; putative formula: C3HNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "150.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2689:pooled_FRAG_NEG:scan:8075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338978", "EXTRACTSCAN": "17439", "SCANS": "17439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-9700000000-2d3e67ea82d6ddb46de4"}, "peaks": [[50.002998, 107.0], [57.0756, 88.0], [57.2523, 85.0], [65.014198, 681.0], [65.998299, 174.0], [67.029999, 999.0], [68.013702, 119.0], [79.418297, 104.0], [81.045799, 609.0], [82.0298, 147.0], [83.025101, 104.0], [85.750702, 88.0], [91.030502, 347.0], [108.056801, 602.0], [109.040802, 924.0], [123.020103, 307.0], [123.056801, 103.0], [150.002594, 365.0], [150.031204, 299.0], [150.056595, 98.0], [150.067093, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 505.1722 Da; putative annotation: N/A; putative formula: C22H36NO6PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C7_Hand_swab_pre_Apple_Apple2:scan:60", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338979", "EXTRACTSCAN": "17440", "SCANS": "17440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9400000000-ab864acb4fc59257a75b"}, "peaks": [[59.0131, 109.0], [61.9879, 999.0], [62.984798, 32.0], [63.992001, 19.0], [71.013496, 143.0], [72.0168, 18.0], [73.029099, 132.0], [74.0327, 11.0], [83.013397, 32.0], [85.029602, 16.0], [87.009003, 14.0], [89.024002, 120.0], [90.027496, 14.0], [95.014297, 11.0], [97.029198, 71.0], [98.032501, 15.0], [101.024101, 220.0], [102.027199, 22.0], [113.0242, 72.0], [114.028397, 10.0], [115.040604, 20.0], [119.0345, 52.0], [125.0242, 14.0], [131.034607, 16.0], [143.034698, 41.0], [144.038498, 14.0], [161.024994, 11.0], [161.045593, 249.0], [162.048599, 59.0], [179.056702, 107.0], [180.058502, 23.0], [221.065598, 79.0], [222.069901, 29.0], [263.080505, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 162.0541 Da; putative annotation: D-(-)-Tagatose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080952:Person09_plasma_elder_NEG:scan:475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338980", "EXTRACTSCAN": "17441", "SCANS": "17441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-26e1fdd54cdd96286e4f"}, "peaks": [[89.0233, 91.0], [89.023903, 263.0], [89.024597, 448.0], [89.0252, 523.0], [89.025803, 431.0], [89.026497, 242.0], [89.0271, 80.0], [101.023598, 139.0], [101.024399, 244.0], [101.0252, 288.0], [101.025902, 239.0], [101.026703, 134.0], [113.022797, 179.0], [113.023697, 400.0], [113.024597, 574.0], [113.025497, 575.0], [113.026398, 401.0], [113.027298, 180.0], [119.033798, 121.0], [119.034798, 202.0], [119.035698, 229.0], [119.036697, 181.0], [119.037697, 95.0], [125.025398, 56.0], [131.033096, 58.0], [131.034195, 108.0], [131.0354, 136.0], [131.036499, 121.0], [131.037598, 73.0], [143.031998, 104.0], [143.033295, 273.0], [143.034607, 437.0], [143.035797, 483.0], [143.037094, 374.0], [143.038406, 193.0], [149.045807, 59.0], [161.042297, 113.0], [161.043793, 245.0], [161.045303, 344.0], [161.046906, 337.0], [161.048401, 229.0], [161.050003, 98.0], [179.050201, 65.0], [179.052002, 317.0], [179.053802, 700.0], [179.055603, 999.0], [179.057404, 997.0], [179.059296, 695.0], [179.061096, 313.0], [179.062897, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 324.107 Da; putative annotation: Lactose; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_1:scan:2533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338981", "EXTRACTSCAN": "17442", "SCANS": "17442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01sv-0719280000-8d376b480012b9c23a96"}, "peaks": [[97.031303, 112.0], [143.035904, 271.0], [161.0439, 792.0], [179.061203, 228.0], [221.069397, 84.0], [263.073608, 92.0], [341.1073, 576.0], [383.120911, 999.0], [425.144806, 351.0], [545.183716, 728.0], [587.183716, 687.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 486.1587 Da; putative annotation: 1-Kestose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_45_pellet-9d_1_IR02_NA_158:scan:5792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338982", "EXTRACTSCAN": "17443", "SCANS": "17443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3901001030-d467af26a9a6b7f835c3"}, "peaks": [[59.013302, 145.0], [71.013496, 273.0], [85.029404, 138.0], [89.0242, 464.0], [91.871002, 94.0], [95.014198, 115.0], [101.024498, 231.0], [105.158897, 88.0], [107.110199, 83.0], [113.024498, 869.0], [119.034798, 204.0], [125.766899, 88.0], [161.045105, 389.0], [177.702698, 90.0], [179.055801, 754.0], [258.362488, 97.0], [323.098206, 215.0], [341.108795, 242.0], [665.211426, 353.0], [666.546875, 104.0], [715.686218, 143.0], [760.758911, 114.0], [827.269104, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 146.0575 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_33RM_BESC-351-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run756:scan:5580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338983", "EXTRACTSCAN": "17444", "SCANS": "17444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-3904000000-f3c17eedf44402165982"}, "peaks": [[53.112202, 49.0], [58.513199, 54.0], [59.013302, 77.0], [67.919197, 50.0], [70.4347, 51.0], [71.013397, 259.0], [72.9925, 279.0], [73.028801, 171.0], [85.029198, 144.0], [93.993896, 60.0], [101.0243, 115.0], [103.040199, 76.0], [113.024498, 465.0], [118.5439, 56.0], [121.897903, 61.0], [129.019302, 321.0], [131.035095, 513.0], [146.485794, 54.0], [156.320297, 55.0], [157.013794, 73.0], [175.024796, 936.0], [270.86261, 82.0], [303.337799, 59.0], [339.092194, 355.0], [339.19989, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 312.162 Da; putative annotation: N/A; putative formula: C14H24N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098471_n:scan:1313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338984", "EXTRACTSCAN": "17445", "SCANS": "17445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9613100000-9e697dabdceb659eef9f"}, "peaks": [[54.0839, 128.0], [59.012501, 999.0], [63.574402, 129.0], [71.012398, 531.0], [78.957497, 133.0], [82.641296, 141.0], [83.048599, 142.0], [89.022903, 260.0], [97.028, 200.0], [99.007599, 222.0], [101.023201, 336.0], [113.023003, 384.0], [125.023003, 192.0], [145.049301, 246.0], [148.743805, 146.0], [168.153503, 140.0], [187.097107, 392.0], [199.097, 199.0], [205.122101, 144.0], [210.541107, 129.0], [211.1008, 154.0], [291.148102, 151.0], [331.328186, 153.0], [367.176392, 491.0], [379.179291, 308.0], [391.463593, 185.0], [475.201691, 413.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Harmol Hydrochloride (delta mass: 198.0712 Da; putative annotation: N/A; putative formula: C12H11N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:2949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338985", "EXTRACTSCAN": "17446", "SCANS": "17446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-98f654152a68bc218c84"}, "peaks": [[83.023697, 16.0], [83.024399, 27.0], [83.025101, 35.0], [83.025803, 27.0], [83.026497, 15.0], [97.038902, 18.0], [97.039803, 33.0], [97.040703, 48.0], [97.041603, 43.0], [97.042503, 26.0], [97.043404, 10.0], [110.033302, 18.0], [110.034401, 39.0], [110.0355, 62.0], [110.036598, 65.0], [110.037697, 43.0], [110.038803, 21.0], [140.046799, 12.0], [154.042404, 15.0], [154.044205, 55.0], [154.046005, 179.0], [154.047897, 323.0], [154.049698, 445.0], [154.051498, 372.0], [154.053299, 224.0], [154.055099, 86.0], [154.0569, 24.0], [154.058701, 10.0], [169.067902, 21.0], [169.070007, 47.0], [169.072098, 74.0], [169.074203, 78.0], [169.076202, 52.0], [169.078293, 26.0], [182.044098, 13.0], [182.046402, 14.0], [197.051804, 18.0], [197.054504, 23.0], [197.057098, 34.0], [197.059692, 108.0], [197.062302, 360.0], [197.065002, 685.0], [197.067596, 999.0], [197.070206, 905.0], [197.0728, 560.0], [197.0755, 241.0], [197.078094, 67.0], [197.080704, 24.0], [197.083298, 20.0], [197.085999, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 162.0474 Da; putative annotation: N/A; putative formula: C5H12N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_48:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338986", "EXTRACTSCAN": "17447", "SCANS": "17447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0129570500-c0d03592327ae2d6cac6"}, "peaks": [[161.045593, 729.0], [221.067703, 814.0], [281.087402, 644.0], [341.107605, 732.0], [341.107605, 886.0], [344.369507, 50.0], [346.055115, 804.0], [383.114685, 534.0], [383.117889, 204.0], [383.117889, 701.0], [383.540894, 390.0], [384.119904, 481.0], [384.147888, 104.0], [384.40329, 437.0], [413.485901, 214.0], [425.122986, 584.0], [425.129486, 999.0], [425.132812, 324.0], [443.140411, 267.0], [443.140411, 660.0], [503.157104, 789.0], [545.153687, 534.0], [545.168518, 537.0], [545.168518, 547.0], [545.17218, 201.0], [545.175903, 317.0], [546.174316, 666.0], [572.079529, 506.0], [599.082581, 478.0], [647.19342, 270.0], [707.211792, 383.0], [707.220276, 547.0], [708.217712, 641.0], [708.289612, 63.0], [708.877502, 298.0], [709.52478, 148.0], [718.124878, 148.0], [719.138489, 123.0], [737.166016, 242.0], [749.21991, 716.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 24.9941 Da; putative annotation: N/A; putative formula: C25H37N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048161TP60_3Philic_P3b6_01_14264:scan:3251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338987", "EXTRACTSCAN": "17448", "SCANS": "17448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9600000000-be651934609d958a5b9b"}, "peaks": [[35.881401, 57.0], [40.0186, 154.0], [41.998501, 434.0], [50.002399, 525.0], [50.0354, 69.0], [50.771, 51.0], [51.656601, 51.0], [51.912498, 51.0], [53.189999, 51.0], [53.507401, 51.0], [53.635799, 51.0], [54.4025, 51.0], [55.121799, 51.0], [55.910801, 51.0], [56.6637, 51.0], [56.880501, 51.0], [57.346298, 51.0], [58.1474, 51.0], [58.381401, 51.0], [58.660702, 51.0], [58.7019, 51.0], [58.823002, 51.0], [59.725899, 57.0], [60.432701, 51.0], [61.2117, 51.0], [61.689999, 51.0], [61.8452, 51.0], [61.9547, 51.0], [64.007599, 422.0], [65.998199, 251.0], [72.4086, 51.0], [72.607803, 51.0], [73.951302, 57.0], [74.592796, 51.0], [75.638, 57.0], [90.0196, 188.0], [97.008499, 80.0], [97.565903, 57.0], [104.934196, 57.0], [104.986099, 108.0], [107.019897, 297.0], [108.020103, 297.0], [115.546501, 57.0], [122.0383, 280.0], [126.032402, 343.0], [126.046303, 74.0], [142.649994, 57.0], [150.787292, 57.0], [151.026901, 999.0], [151.162094, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 133.0353 Da; putative annotation: N/A; putative formula: C8H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S2_W1:scan:3047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338988", "EXTRACTSCAN": "17449", "SCANS": "17449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-0924000000-7c620a46ad8b7987242f"}, "peaks": [[59.014702, 44.0], [74.023598, 50.0], [110.028801, 302.0], [113.037697, 368.0], [124.042198, 257.0], [126.043404, 65.0], [127.0504, 65.0], [128.039093, 359.0], [141.068298, 68.0], [145.061096, 208.0], [146.0457, 209.0], [154.012207, 72.0], [185.056305, 353.0], [186.057404, 79.0], [239.065994, 268.0], [265.049194, 282.0], [300.079315, 999.0], [300.142487, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 262.1209 Da; putative annotation: N/A; putative formula: C8H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338989", "EXTRACTSCAN": "17450", "SCANS": "17450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-8930100000-a48e2b9b11d7d372ea79"}, "peaks": [[57.0336, 267.0], [59.012798, 585.0], [69.033798, 190.0], [71.012802, 280.0], [72.992104, 706.0], [73.028503, 537.0], [75.007896, 384.0], [81.0336, 204.0], [85.028503, 443.0], [87.007599, 411.0], [87.044601, 176.0], [95.049103, 274.0], [97.028603, 433.0], [99.008003, 277.0], [99.044197, 293.0], [101.023499, 299.0], [107.0495, 189.0], [109.028801, 224.0], [111.044197, 223.0], [113.023804, 194.0], [115.039101, 241.0], [121.065102, 230.0], [123.044296, 353.0], [123.080597, 178.0], [125.023499, 194.0], [127.039101, 222.0], [129.018402, 177.0], [135.080795, 202.0], [137.060303, 215.0], [139.039795, 222.0], [149.060196, 320.0], [151.039703, 211.0], [151.076004, 174.0], [153.055099, 175.0], [163.076202, 230.0], [165.054703, 187.0], [175.075104, 216.0], [177.091507, 231.0], [179.071396, 246.0], [189.091797, 200.0], [203.071106, 216.0], [205.086395, 215.0], [207.066605, 180.0], [215.108398, 192.0], [220.653305, 499.0], [229.123993, 243.0], [231.102493, 226.0], [243.102905, 213.0], [261.113312, 200.0], [455.150787, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EA017053 Sotalol|N-[4-[1-hydroxy-2-(isopropylamino)ethyl]phenyl]methanesulfonamide (delta mass: 132.0427 Da; putative annotation: N/A; putative formula: C6H12O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:3869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338990", "EXTRACTSCAN": "17451", "SCANS": "17451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0690400000-f942f68116d599d17908"}, "peaks": [[112.085098, 181.0], [113.036201, 303.0], [128.036301, 258.0], [131.046402, 261.0], [131.0849, 131.0], [145.098999, 69.0], [149.0755, 70.0], [227.112595, 86.0], [253.094696, 999.0], [271.114502, 705.0], [385.153412, 112.0], [403.169189, 573.0], [403.197296, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 138.0532 Da; putative annotation: N/A; putative formula: C5H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:3660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338991", "EXTRACTSCAN": "17452", "SCANS": "17452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-9400000000-d13e56329ced50790543"}, "peaks": [[55.018398, 167.0], [59.0131, 148.0], [59.013302, 228.0], [59.0135, 214.0], [61.9879, 230.0], [61.988201, 236.0], [61.9884, 152.0], [71.012901, 286.0], [71.013199, 612.0], [71.013496, 964.0], [71.013802, 999.0], [71.014099, 651.0], [71.014397, 316.0], [72.992897, 150.0], [73.028999, 260.0], [73.029297, 356.0], [73.029602, 295.0], [73.0299, 174.0], [75.0084, 162.0], [75.008797, 166.0], [79.957397, 148.0], [80.9646, 351.0], [80.964897, 582.0], [80.965202, 679.0], [80.965599, 479.0], [80.965897, 257.0], [85.029297, 234.0], [85.029701, 253.0], [85.030098, 169.0], [87.008301, 208.0], [87.008698, 290.0], [87.009102, 246.0], [101.023903, 234.0], [101.024399, 327.0], [101.024803, 278.0], [101.025299, 165.0], [113.023903, 162.0], [113.024399, 206.0], [113.025002, 154.0], [161.043594, 302.0], [161.044601, 549.0], [161.045502, 756.0], [161.046494, 630.0], [161.047501, 379.0], [163.060699, 227.0], [163.0616, 253.0], [163.062607, 174.0], [253.091507, 162.0], [253.093399, 203.0], [253.095306, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ALPHA-ACETYL-L-ASPARAGINE (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:1269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338992", "EXTRACTSCAN": "17453", "SCANS": "17453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7920000000-6391812a59a7d584fbb6"}, "peaks": [[58.029499, 12.0], [60.922798, 11.0], [70.029701, 110.0], [70.753799, 13.0], [74.024597, 372.0], [87.056198, 413.0], [88.040199, 999.0], [88.045197, 16.0], [95.686401, 12.0], [96.009003, 568.0], [98.024399, 51.0], [99.056396, 57.0], [113.0364, 12.0], [114.019501, 589.0], [114.027603, 27.0], [116.071602, 13.0], [118.002701, 13.0], [129.066895, 194.0], [129.103394, 45.0], [131.045593, 33.0], [141.0672, 81.0], [141.102905, 62.0], [143.3974, 11.0], [148.117798, 11.0], [155.083496, 16.0], [173.056503, 869.0], [173.092896, 341.0], [173.107803, 24.0], [185.039597, 22.0], [185.056595, 797.0], [187.092499, 16.0], [203.015198, 28.0], [203.048004, 27.0], [203.067307, 574.0], [203.1035, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 150.0834 Da; putative annotation: N/A; putative formula: C13H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:2365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338993", "EXTRACTSCAN": "17454", "SCANS": "17454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1290000000-b6a92345e1f91c12b63e"}, "peaks": [[40.999401, 31.0], [41.998901, 31.0], [43.000301, 31.0], [59.006699, 157.0], [61.9874, 31.0], [71.008598, 31.0], [75.005898, 31.0], [87.000198, 31.0], [89.022797, 63.0], [107.053596, 63.0], [119.044098, 31.0], [121.038101, 31.0], [125.035004, 31.0], [127.070503, 31.0], [133.066299, 31.0], [137.023499, 31.0], [139.077698, 31.0], [147.046494, 31.0], [155.109604, 31.0], [165.050095, 293.0], [167.044006, 63.0], [169.117493, 63.0], [175.020294, 31.0], [185.082108, 31.0], [197.108597, 63.0], [199.120407, 31.0], [211.180893, 31.0], [213.082504, 63.0], [215.101807, 31.0], [223.0289, 31.0], [225.0905, 999.0], [227.108704, 31.0], [229.010406, 31.0], [236.067596, 31.0], [237.096497, 94.0], [241.132202, 63.0], [248.959702, 31.0], [253.130402, 126.0], [254.458099, 31.0], [254.994202, 31.0], [255.1064, 63.0], [255.234406, 725.0], [261.128296, 31.0], [267.105499, 63.0], [271.119385, 63.0], [279.070312, 31.0], [285.115387, 200.0], [297.121307, 157.0], [300.040314, 63.0], [315.111389, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 122.1097 Da; putative annotation: N/A; putative formula: C9H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338994", "EXTRACTSCAN": "17455", "SCANS": "17455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5i-9711000000-7ce95743ba47c6792031"}, "peaks": [[57.033501, 330.0], [59.012798, 999.0], [59.015999, 81.0], [71.012703, 149.0], [72.992203, 134.0], [73.028603, 294.0], [75.007797, 169.0], [78.917999, 117.0], [80.915604, 329.0], [83.0494, 121.0], [85.028603, 206.0], [87.007698, 701.0], [87.044098, 147.0], [89.023399, 95.0], [95.049004, 69.0], [97.028503, 129.0], [97.064697, 258.0], [99.044197, 134.0], [101.0233, 95.0], [109.064598, 80.0], [111.044296, 133.0], [111.080704, 96.0], [113.023598, 89.0], [113.0597, 212.0], [115.039299, 134.0], [121.064499, 72.0], [125.059799, 125.0], [125.0961, 80.0], [127.038803, 78.0], [127.075302, 115.0], [129.054504, 219.0], [137.059692, 71.0], [139.076004, 127.0], [139.111893, 593.0], [143.070602, 249.0], [155.071899, 78.0], [159.065704, 87.0], [160.841293, 79.0], [169.0867, 92.0], [183.101898, 616.0], [201.112396, 83.0], [224.653793, 68.0], [227.0923, 184.0], [241.108398, 64.0], [243.126297, 67.0], [299.150787, 105.0], [313.16629, 95.0], [315.182587, 124.0], [359.172913, 443.0], [359.210388, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 798.4317 Da; putative annotation: N/A; putative formula: C44H58N6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338995", "EXTRACTSCAN": "17456", "SCANS": "17456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9301000001-f6901bec5abdc0f329fa"}, "peaks": [[71.012299, 648.0], [73.028099, 235.0], [75.007202, 368.0], [85.028099, 999.0], [87.007401, 389.0], [89.023003, 401.0], [99.007202, 443.0], [101.022797, 212.0], [113.022903, 440.0], [115.038399, 235.0], [131.033401, 419.0], [178.908798, 192.0], [325.184906, 223.0], [343.048401, 198.0], [911.499207, 626.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 418.2926 Da; putative annotation: N/A; putative formula: C22H42O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338996", "EXTRACTSCAN": "17457", "SCANS": "17457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9501030000-0d9d80b42defd529dd71"}, "peaks": [[55.018101, 82.0], [57.033798, 36.0], [59.013, 684.0], [59.702301, 13.0], [59.705601, 43.0], [71.007301, 11.0], [71.0131, 566.0], [72.9925, 26.0], [73.024696, 13.0], [73.028801, 200.0], [83.013298, 89.0], [85.0289, 256.0], [86.000504, 14.0], [87.008301, 32.0], [89.023903, 157.0], [95.013298, 35.0], [97.029099, 13.0], [99.008499, 84.0], [101.024002, 643.0], [113.0242, 258.0], [119.034698, 42.0], [125.0242, 25.0], [129.019196, 14.0], [131.0354, 11.0], [143.034805, 45.0], [159.029907, 40.0], [161.045303, 291.0], [179.056396, 27.0], [205.035706, 11.0], [221.067596, 31.0], [375.274902, 355.0], [537.32782, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 348.1226 Da; putative annotation: N/A; putative formula: C12H16N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097163_n:scan:525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338997", "EXTRACTSCAN": "17458", "SCANS": "17458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9512000000-bd56f3b49e982d2d2e91"}, "peaks": [[59.012299, 932.0], [70.259499, 312.0], [71.012299, 373.0], [76.185402, 279.0], [77.504601, 312.0], [83.704498, 283.0], [83.722603, 268.0], [89.022797, 999.0], [96.355202, 315.0], [97.999603, 740.0], [101.0233, 426.0], [122.961899, 341.0], [128.262207, 314.0], [146.981705, 337.0], [164.032898, 305.0], [168.027405, 305.0], [173.341293, 331.0], [179.055496, 349.0], [188.527802, 326.0], [252.691605, 345.0], [271.0979, 375.0], [297.11499, 343.0], [337.096893, 698.0], [379.104309, 394.0], [481.141296, 388.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 144.0789 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_02:scan:2258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338998", "EXTRACTSCAN": "17459", "SCANS": "17459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4590000000-05b21c4d3ed63d9839da"}, "peaks": [[59.0126, 89.0], [67.746803, 102.0], [67.7509, 100.0], [71.012497, 59.0], [73.028198, 24.0], [85.028198, 150.0], [89.0233, 48.0], [96.940697, 37.0], [99.924698, 43.0], [101.023201, 113.0], [120.427002, 23.0], [130.982697, 33.0], [131.033905, 27.0], [137.532303, 22.0], [158.978302, 45.0], [163.060303, 471.0], [191.133102, 28.0], [214.926697, 110.0], [247.494797, 27.0], [261.134399, 999.0], [278.942902, 55.0], [305.01059, 29.0], [307.140411, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 284.079 Da; putative annotation: N/A; putative formula: C7H16N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ164_neg_1:scan:4489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017338999", "EXTRACTSCAN": "17460", "SCANS": "17460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9730100000-2ff186c08ccf0510273d"}, "peaks": [[59.012699, 506.0], [71.0131, 169.0], [72.992104, 361.0], [78.9179, 223.0], [80.915901, 373.0], [85.028099, 274.0], [96.958801, 361.0], [113.0233, 441.0], [114.4617, 175.0], [122.981903, 163.0], [126.904198, 999.0], [193.035599, 227.0], [221.826996, 238.0], [221.853806, 573.0], [227.686707, 157.0], [446.402496, 168.0], [477.245605, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 185.1778 Da; putative annotation: N/A; putative formula: C11H23NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339000", "EXTRACTSCAN": "17461", "SCANS": "17461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-6911000000-998981b41a8731dac45f"}, "peaks": [[55.017899, 31.0], [57.0336, 37.0], [58.0051, 25.0], [59.012901, 697.0], [69.033798, 11.0], [71.013, 461.0], [72.044701, 27.0], [72.9925, 24.0], [73.028603, 84.0], [81.033997, 19.0], [83.013298, 38.0], [84.021103, 13.0], [84.044899, 16.0], [85.0289, 308.0], [89.023804, 311.0], [97.0289, 26.0], [98.060699, 50.0], [101.024002, 154.0], [102.055603, 26.0], [109.029297, 72.0], [114.055901, 36.0], [116.071503, 19.0], [119.034698, 22.0], [127.039703, 12.0], [132.066498, 10.0], [140.071503, 129.0], [153.128296, 14.0], [171.138901, 904.0], [176.092697, 27.0], [184.170395, 999.0], [185.154495, 19.0], [194.103104, 454.0], [199.170395, 14.0], [208.170502, 40.0], [226.181198, 65.0], [238.181198, 22.0], [240.196793, 20.0], [242.212601, 36.0], [252.196594, 16.0], [256.191193, 29.0], [268.191101, 12.0], [270.207214, 158.0], [282.206604, 10.0], [330.228607, 64.0], [348.239014, 532.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 147.0534 Da; putative annotation: N/A; putative formula: C5H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:5889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339001", "EXTRACTSCAN": "17462", "SCANS": "17462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9000000000-ded1a9a9597c2d1453a7"}, "peaks": [[58.004799, 62.0], [58.005199, 90.0], [58.0056, 91.0], [58.0061, 64.0], [59.012001, 64.0], [59.012501, 210.0], [59.012901, 383.0], [59.013302, 530.0], [59.013699, 441.0], [59.014198, 261.0], [59.014599, 91.0], [71.011597, 94.0], [71.012199, 357.0], [71.012703, 687.0], [71.013298, 999.0], [71.013901, 887.0], [71.014397, 541.0], [71.014999, 223.0], [71.015602, 60.0], [72.991898, 124.0], [72.9925, 203.0], [72.993103, 217.0], [72.993698, 146.0], [72.994301, 74.0], [74.024101, 64.0], [74.024696, 67.0], [78.957603, 126.0], [78.958298, 221.0], [78.9589, 285.0], [78.959602, 214.0], [78.960297, 117.0], [86.022202, 84.0], [86.022903, 320.0], [86.023697, 624.0], [86.024498, 916.0], [86.0252, 824.0], [86.026001, 505.0], [86.026703, 212.0], [89.022102, 139.0], [89.022903, 402.0], [89.023697, 679.0], [89.024498, 824.0], [89.025299, 598.0], [89.0261, 328.0], [89.026901, 96.0], [104.035004, 67.0], [104.036003, 70.0], [236.073105, 66.0], [236.076599, 77.0], [236.080002, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 620.2435 Da; putative annotation: N/A; putative formula: C40H28N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "961.352000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3030:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339002", "EXTRACTSCAN": "17463", "SCANS": "17463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0927100000-5bba624c3e9b36ac3ecb"}, "peaks": [[70.212502, 14.0], [83.0121, 19.0], [89.023903, 21.0], [95.013397, 11.0], [97.029198, 33.0], [100.844498, 17.0], [101.024101, 194.0], [107.013702, 11.0], [113.025101, 129.0], [119.035103, 130.0], [125.022903, 113.0], [131.035202, 25.0], [133.065598, 197.0], [139.040894, 19.0], [143.035294, 70.0], [149.044998, 69.0], [150.047302, 18.0], [161.042099, 81.0], [179.055298, 331.0], [181.066101, 12.0], [203.060593, 22.0], [221.066101, 223.0], [222.072495, 21.0], [239.082397, 10.0], [245.066406, 28.0], [263.074585, 122.0], [323.098206, 999.0], [324.100891, 104.0], [341.102295, 13.0], [457.168488, 179.0], [458.1745, 35.0], [503.176514, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 208.0539 Da; putative annotation: N/A; putative formula: N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3212:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339003", "EXTRACTSCAN": "17464", "SCANS": "17464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0215900000-8ec65a39323055e923cc"}, "peaks": [[147.078094, 64.0], [188.080002, 127.0], [193.074203, 173.0], [297.1604, 143.0], [315.159485, 689.0], [475.02179, 102.0], [477.111389, 35.0], [477.209686, 999.0], [479.917786, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 16.9552 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "126.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_22:scan:792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339004", "EXTRACTSCAN": "17465", "SCANS": "17465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-9200000000-86997e06566f34bd833d"}, "peaks": [[54.956902, 51.0], [70.995697, 51.0], [80.746902, 999.0], [81.561302, 29.0], [82.9972, 868.0], [83.823997, 88.0], [86.006203, 180.0], [88.916702, 13.0], [90.878304, 46.0], [91.833298, 13.0], [98.908699, 202.0], [99.994003, 874.0], [110.025703, 570.0], [127.191902, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 370.308 Da; putative annotation: N/A; putative formula: C22H42O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:14_3_spec_M_SAMPLE_WT_MYM_7_B2_Neg:scan:2983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339005", "EXTRACTSCAN": "17466", "SCANS": "17466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9607000000-1a72425b78d7996f8cd4"}, "peaks": [[71.012199, 209.0], [71.048401, 21.0], [73.027802, 911.0], [79.9244, 17.0], [79.983704, 18.0], [83.012497, 66.0], [85.028, 86.0], [87.007103, 325.0], [87.043503, 35.0], [89.022797, 158.0], [95.0121, 20.0], [97.028, 50.0], [99.043503, 18.0], [100.293098, 17.0], [101.022697, 292.0], [113.022903, 275.0], [113.059303, 164.0], [116.3041, 17.0], [119.033401, 93.0], [125.023102, 87.0], [143.033493, 141.0], [149.096207, 35.0], [157.880905, 17.0], [161.044495, 73.0], [162.813004, 19.0], [167.031998, 22.0], [169.085907, 63.0], [179.055206, 67.0], [195.101303, 48.0], [221.117996, 28.0], [239.045303, 19.0], [311.796387, 20.0], [323.098511, 999.0], [341.110413, 129.0], [341.305695, 163.0], [397.134888, 210.0], [711.440979, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 230.0491 Da; putative annotation: N/A; putative formula: C8H6N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339006", "EXTRACTSCAN": "17467", "SCANS": "17467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-a63100026c678e52f7aa"}, "peaks": [[97.372704, 15.0], [127.3433, 13.0], [134.026093, 24.0], [134.036499, 254.0], [148.753693, 30.0], [149.059998, 243.0], [173.529297, 11.0], [173.540894, 118.0], [178.026596, 143.0], [193.049896, 999.0], [194.053604, 65.0], [423.092102, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 63.9938 Da; putative annotation: N/A; putative formula: C4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060130:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339007", "EXTRACTSCAN": "17468", "SCANS": "17468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1920000000-4df52ce684642e27eab0"}, "peaks": [[68.107101, 27.0], [68.400902, 32.0], [76.414803, 30.0], [89.008499, 28.0], [89.147301, 30.0], [90.097198, 29.0], [90.167603, 32.0], [90.636398, 37.0], [95.950203, 31.0], [104.0093, 29.0], [105.0261, 28.0], [115.802399, 30.0], [131.121399, 27.0], [131.365997, 28.0], [131.493195, 84.0], [131.500107, 64.0], [131.505402, 74.0], [131.509399, 54.0], [131.513, 61.0], [131.537994, 65.0], [131.548203, 41.0], [131.551804, 25.0], [131.558594, 39.0], [131.569504, 29.0], [140.269699, 33.0], [144.513199, 33.0], [148.908295, 29.0], [164.967194, 34.0], [167.082199, 999.0], [168.085602, 101.0], [169.665894, 33.0], [176.110703, 30.0], [179.768005, 31.0], [184.047699, 38.0], [186.903198, 33.0], [198.628799, 43.0], [199.233505, 28.0], [202.342102, 29.0], [211.072098, 213.0], [220.400101, 30.0], [220.675201, 31.0], [220.702606, 30.0], [221.479401, 28.0], [227.525696, 37.0], [231.080505, 199.0], [249.264404, 31.0], [260.046112, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 25.9786 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:2229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339008", "EXTRACTSCAN": "17469", "SCANS": "17469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0960000000-ac5699cc72ba24a35cb5"}, "peaks": [[65.001801, 19.0], [125.038101, 19.0], [139.054001, 20.0], [141.033401, 11.0], [167.049194, 999.0], [183.044098, 27.0], [211.039398, 728.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 116.0476 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-B-CC:scan:2915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339009", "EXTRACTSCAN": "17470", "SCANS": "17470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-9630000000-9a1914838a3eece562b4"}, "peaks": [[59.012199, 484.0], [60.762798, 180.0], [61.2397, 177.0], [71.012398, 448.0], [75.802803, 185.0], [79.040298, 209.0], [85.309998, 164.0], [89.022598, 506.0], [92.058701, 187.0], [92.110298, 222.0], [101.022903, 281.0], [115.002296, 222.0], [119.033501, 248.0], [133.0495, 312.0], [175.024307, 606.0], [183.688599, 220.0], [295.103302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 275.1257 Da; putative annotation: N/A; putative formula: C16H22NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep1:scan:3164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339010", "EXTRACTSCAN": "17471", "SCANS": "17471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1090800000-04820e5dbd205d83b905"}, "peaks": [[53.027802, 12.0], [57.0345, 19.0], [59.014, 18.0], [70.1194, 12.0], [73.0298, 34.0], [78.207397, 11.0], [80.666199, 13.0], [87.008499, 13.0], [92.9888, 14.0], [101.898804, 12.0], [113.429604, 13.0], [145.969299, 12.0], [202.068695, 12.0], [202.078903, 999.0], [203.082596, 144.0], [281.473999, 14.0], [313.010406, 15.0], [316.796997, 14.0], [357.209686, 16.0], [389.194702, 13.0], [389.273102, 14.0], [401.164612, 18.0], [401.198303, 39.0], [401.232086, 19.0], [415.250092, 20.0], [431.20639, 13.0], [433.190887, 20.0], [433.223389, 50.0], [433.261292, 28.0], [441.190002, 17.0], [445.148895, 17.0], [445.188293, 37.0], [445.222198, 22.0], [477.137085, 29.0], [477.174713, 120.0], [477.212189, 334.0], [477.249786, 227.0], [477.287292, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 344.4811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:2370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339011", "EXTRACTSCAN": "17472", "SCANS": "17472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4339200000-582a71ae3bbabc1fb4fb"}, "peaks": [[52.937599, 18.0], [59.012402, 496.0], [61.9869, 30.0], [65.890297, 67.0], [65.892403, 225.0], [71.012398, 39.0], [78.592201, 17.0], [78.957603, 28.0], [84.989098, 43.0], [89.023003, 231.0], [93.438202, 17.0], [94.923698, 24.0], [96.920898, 69.0], [101.023003, 83.0], [113.0233, 25.0], [118.9683, 67.0], [119.033501, 75.0], [121.028099, 133.0], [135.958496, 19.0], [141.016098, 21.0], [152.994293, 74.0], [161.0439, 36.0], [179.054504, 293.0], [180.058701, 39.0], [181.059799, 74.0], [195.138199, 32.0], [213.304001, 19.0], [253.217194, 145.0], [255.231903, 193.0], [260.927795, 18.0], [279.232208, 178.0], [281.248291, 275.0], [282.250488, 31.0], [283.263092, 224.0], [284.267212, 79.0], [303.232086, 83.0], [331.804993, 18.0], [331.827911, 18.0], [339.201111, 21.0], [341.10849, 999.0], [342.111511, 558.0], [343.113007, 783.0], [343.218414, 111.0], [381.232605, 35.0], [382.840393, 17.0], [403.260895, 74.0], [405.222809, 557.0], [421.270996, 21.0], [595.118225, 148.0], [685.526978, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 648.2107 Da; putative annotation: N/A; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_31_HILICneg:scan:14552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339012", "EXTRACTSCAN": "17473", "SCANS": "17473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11c0-3934020211-3ba192b5b834012d7d9e"}, "peaks": [[77.855499, 252.0], [86.144798, 226.0], [89.024597, 448.0], [101.0252, 720.0], [143.035797, 285.0], [161.045502, 999.0], [179.055801, 372.0], [201.440506, 241.0], [221.068207, 685.0], [341.111206, 396.0], [383.11969, 740.0], [503.169586, 407.0], [545.173889, 377.0], [707.225586, 661.0], [869.270386, 448.0], [984.815491, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 525.1387 Da; putative annotation: N/A; putative formula: C18H31N5O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "704.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_3_HILICneg:scan:14267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339013", "EXTRACTSCAN": "17474", "SCANS": "17474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6923120000-6c8c8ba973edadd3c4b8"}, "peaks": [[56.681198, 127.0], [59.014099, 349.0], [64.848602, 125.0], [70.983803, 112.0], [71.014198, 292.0], [71.511803, 134.0], [73.029602, 313.0], [83.014, 152.0], [89.024803, 337.0], [97.0298, 214.0], [101.024498, 578.0], [113.024902, 302.0], [119.035698, 177.0], [143.035706, 182.0], [161.0457, 999.0], [162.0504, 328.0], [179.056396, 412.0], [221.067001, 445.0], [222.069397, 234.0], [338.581512, 137.0], [342.112091, 301.0], [383.122009, 242.0], [384.123291, 402.0], [425.130615, 144.0], [426.141998, 194.0], [545.172302, 160.0], [546.17627, 383.0], [588.191711, 153.0], [704.190125, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 415.1637 Da; putative annotation: N/A; putative formula: C14H31N3O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F7:scan:983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339014", "EXTRACTSCAN": "17475", "SCANS": "17475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9316000000-c622b741988dd63663e7"}, "peaks": [[58.737598, 143.0], [59.0135, 342.0], [66.580002, 136.0], [67.303802, 141.0], [68.184898, 161.0], [71.013298, 225.0], [78.565399, 140.0], [89.0243, 517.0], [91.102798, 133.0], [101.024498, 197.0], [107.384003, 176.0], [139.268906, 143.0], [179.057098, 203.0], [209.083405, 171.0], [238.448593, 171.0], [356.126312, 294.0], [371.151001, 999.0], [383.37619, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 258.2108 Da; putative annotation: N/A; putative formula: C15H31OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8393:scan:364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339015", "EXTRACTSCAN": "17476", "SCANS": "17476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-1910010000-be7f6e0097beeacb9dc9"}, "peaks": [[71.013496, 95.0], [85.0289, 237.0], [89.024696, 94.0], [91.197899, 36.0], [95.015198, 71.0], [99.008102, 127.0], [101.024803, 717.0], [101.118599, 34.0], [111.009201, 23.0], [113.024498, 518.0], [117.021004, 38.0], [119.034401, 453.0], [125.0243, 214.0], [131.034805, 188.0], [133.059906, 56.0], [139.035706, 41.0], [142.750107, 25.0], [143.034805, 132.0], [145.049301, 40.0], [149.045197, 34.0], [155.033096, 54.0], [159.027496, 69.0], [161.043198, 999.0], [173.043198, 35.0], [173.975693, 26.0], [178.704605, 21.0], [178.879303, 25.0], [179.054001, 856.0], [205.032394, 28.0], [221.065598, 659.0], [222.072906, 59.0], [245.057999, 39.0], [263.081512, 97.0], [322.500793, 21.0], [323.093109, 270.0], [372.891296, 34.0], [399.039612, 30.0], [459.390411, 54.0], [495.259399, 66.0], [528.772888, 22.0], [529.672485, 24.0], [553.293213, 429.0], [553.794312, 48.0], [554.643311, 23.0], [569.841187, 60.0], [576.304382, 40.0], [576.772705, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 38.9757 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-15-ESIneg_01_30839:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339016", "EXTRACTSCAN": "17477", "SCANS": "17477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9804000000-c10f0ac2a2eb30272fd1"}, "peaks": [[71.014099, 231.0], [71.387802, 45.0], [73.389999, 52.0], [74.990402, 32.0], [75.3153, 45.0], [89.023697, 999.0], [89.136803, 99.0], [89.190498, 58.0], [89.264603, 36.0], [89.5923, 34.0], [89.711098, 49.0], [90.028297, 313.0], [90.5569, 58.0], [101.0243, 146.0], [102.451202, 66.0], [113.024101, 367.0], [119.036003, 465.0], [119.773102, 41.0], [120.037003, 84.0], [120.4077, 90.0], [121.165901, 43.0], [149.189194, 49.0], [162.019608, 52.0], [179.055405, 264.0], [180.056305, 97.0], [181.060898, 47.0], [182.916702, 52.0], [341.110504, 476.0], [342.045288, 51.0], [342.11319, 131.0], [342.138794, 34.0], [342.167786, 45.0], [342.889587, 32.0], [347.63501, 47.0], [377.915009, 49.0], [378.088196, 82.0], [380.086914, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 179.0163 Da; putative annotation: N/A; putative formula: C7H7N3O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339017", "EXTRACTSCAN": "17478", "SCANS": "17478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0193000000-fdfb419f489237ecf2f4"}, "peaks": [[52.82, 13.0], [57.034801, 18.0], [59.014301, 11.0], [85.029602, 16.0], [87.528099, 12.0], [96.009201, 12.0], [111.008797, 12.0], [113.024597, 40.0], [116.742996, 11.0], [127.040398, 14.0], [139.039902, 11.0], [143.086899, 11.0], [161.060394, 10.0], [168.905304, 11.0], [186.680603, 12.0], [187.113098, 18.0], [202.068604, 10.0], [202.078796, 999.0], [203.082504, 99.0], [204.695602, 12.0], [205.123398, 12.0], [249.112396, 20.0], [275.091003, 16.0], [293.100006, 19.0], [308.925903, 14.0], [335.097687, 37.0], [337.094788, 21.0], [337.128204, 21.0], [363.083588, 14.0], [363.116913, 13.0], [380.976593, 42.0], [381.083801, 203.0], [381.123993, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 426.1908 Da; putative annotation: N/A; putative formula: C21H30O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E6_Bell_pepper:scan:1750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339018", "EXTRACTSCAN": "17479", "SCANS": "17479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-2940010000-08423c7c6def9952201b"}, "peaks": [[59.013199, 201.0], [61.987499, 113.0], [71.012901, 113.0], [73.028503, 19.0], [81.034302, 51.0], [83.013397, 20.0], [85.029503, 45.0], [85.065201, 22.0], [89.0242, 88.0], [91.0186, 33.0], [95.013298, 41.0], [97.029297, 43.0], [101.024101, 108.0], [108.021301, 59.0], [109.029198, 226.0], [113.024498, 55.0], [123.045601, 444.0], [125.024101, 165.0], [137.024704, 292.0], [149.024002, 21.0], [151.003403, 120.0], [151.040497, 95.0], [152.011597, 112.0], [153.019394, 162.0], [161.024902, 24.0], [161.061707, 37.0], [164.011902, 37.0], [165.0186, 130.0], [166.026505, 51.0], [167.035095, 999.0], [179.033905, 79.0], [181.0513, 47.0], [188.048203, 23.0], [193.049896, 19.0], [195.029205, 39.0], [203.072006, 99.0], [205.051193, 123.0], [209.046295, 140.0], [245.080505, 170.0], [255.052505, 22.0], [269.065704, 21.0], [289.071411, 915.0], [303.085114, 126.0], [403.103912, 80.0], [421.112488, 85.0], [443.188995, 80.0], [463.123688, 44.0], [549.234924, 284.0], [561.197083, 130.0], [593.223328, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 118.0358 Da; putative annotation: N/A; putative formula: C5H11O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Brachy-04h-3_IR002__011:scan:1827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339019", "EXTRACTSCAN": "17480", "SCANS": "17480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0901000000-d8b93047084ccaaee6a0"}, "peaks": [[59.771999, 23.0], [126.061203, 29.0], [134.036301, 563.0], [135.029404, 27.0], [149.059006, 46.0], [150.207108, 24.0], [171.848007, 30.0], [193.050095, 999.0], [311.1698, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 234.1625 Da; putative annotation: N/A; putative formula: C15H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301306_JF_TARA_TREC_SPE_DOM_002_Z00_PPL_3_Neg:scan:2895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339020", "EXTRACTSCAN": "17481", "SCANS": "17481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9251200000-d6a6c2110833f85a90b3"}, "peaks": [[57.033501, 140.0], [59.012901, 395.0], [71.012802, 204.0], [71.049103, 81.0], [72.991898, 119.0], [73.028503, 219.0], [75.007797, 391.0], [78.917801, 341.0], [79.956398, 243.0], [80.916, 330.0], [80.964302, 339.0], [83.049202, 96.0], [85.028603, 378.0], [87.007797, 182.0], [95.012802, 106.0], [96.959099, 356.0], [97.028603, 69.0], [97.064796, 94.0], [99.007698, 211.0], [99.0439, 72.0], [109.028503, 62.0], [109.064903, 68.0], [111.044296, 67.0], [113.023399, 699.0], [117.018303, 111.0], [121.064903, 61.0], [126.9039, 77.0], [175.023605, 160.0], [177.054901, 65.0], [189.128006, 59.0], [203.107407, 64.0], [205.159607, 770.0], [217.123093, 66.0], [221.499695, 107.0], [231.138504, 67.0], [233.117905, 62.0], [233.154495, 999.0], [245.190704, 97.0], [259.204987, 65.0], [289.181213, 158.0], [316.988708, 60.0], [321.206512, 96.0], [333.170807, 132.0], [347.186401, 74.0], [365.105713, 75.0], [365.196411, 121.0], [365.238708, 83.0], [377.158203, 96.0], [409.139191, 146.0], [409.185791, 829.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 95.9246 Da; putative annotation: N/A; putative formula: HPS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:QC-Mix_1_NEG:scan:2321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339021", "EXTRACTSCAN": "17482", "SCANS": "17482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4910000000-9b4138c7e7e7826ade2b"}, "peaks": [[52.105099, 41.0], [52.1078, 45.0], [53.241402, 46.0], [68.994598, 584.0], [92.920898, 69.0], [92.926804, 364.0], [94.924103, 936.0], [94.931099, 46.0], [95.1511, 47.0], [112.984596, 999.0], [112.992798, 90.0], [113.761398, 55.0], [113.769897, 55.0], [116.995003, 165.0], [118.991501, 388.0], [122.112396, 47.0], [128.390701, 49.0], [128.995697, 65.0], [136.909393, 67.0], [144.961197, 313.0], [146.957794, 614.0], [154.992096, 81.0], [164.994995, 52.0], [182.986801, 198.0], [188.950699, 234.0], [188.996597, 62.0], [190.853195, 57.0], [190.947998, 514.0], [192.928207, 129.0], [204.893402, 92.0], [220.924896, 55.0], [220.984299, 66.0], [224.388794, 95.0], [228.990906, 74.0], [248.581497, 119.0], [248.978302, 123.0], [249.079697, 95.0], [249.111801, 55.0], [249.150604, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 660.2762 Da; putative annotation: N/A; putative formula: C31H44N6O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_2c:scan:6143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339022", "EXTRACTSCAN": "17483", "SCANS": "17483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-9652010000-3137e0b36e96e1ddfb44"}, "peaks": [[59.003101, 170.0], [59.0126, 308.0], [59.737801, 156.0], [71.012604, 255.0], [73.276001, 153.0], [78.957703, 333.0], [82.313698, 149.0], [84.436996, 141.0], [85.028099, 210.0], [89.023102, 255.0], [98.081398, 150.0], [98.260902, 197.0], [101.022797, 352.0], [105.325302, 132.0], [113.023102, 199.0], [118.473801, 147.0], [127.5811, 149.0], [154.049301, 207.0], [156.167801, 153.0], [161.044403, 308.0], [181.780701, 148.0], [206.884003, 156.0], [214.562897, 999.0], [224.757904, 199.0], [247.080704, 153.0], [310.203888, 160.0], [350.235413, 412.0], [505.085205, 149.0], [552.033203, 167.0], [575.837524, 145.0], [737.795593, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 170.0129 Da; putative annotation: N/A; putative formula: C7H7O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:2775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339023", "EXTRACTSCAN": "17484", "SCANS": "17484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-4904020000-f5fa3f69fe0b07256355"}, "peaks": [[55.624599, 84.0], [55.9519, 84.0], [59.013302, 121.0], [61.927502, 89.0], [67.007401, 106.0], [67.927299, 96.0], [71.013298, 372.0], [86.370499, 109.0], [89.0243, 246.0], [93.034401, 178.0], [101.024498, 263.0], [113.024498, 176.0], [119.034798, 349.0], [121.029602, 172.0], [125.0243, 161.0], [137.024902, 203.0], [143.035797, 189.0], [151.040298, 987.0], [161.045303, 139.0], [165.216507, 114.0], [176.417496, 127.0], [179.056305, 199.0], [320.944885, 124.0], [323.098694, 963.0], [359.075592, 364.0], [419.546112, 170.0], [511.120514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 364.0557 Da; putative annotation: N/A; putative formula: C16H8N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339024", "EXTRACTSCAN": "17485", "SCANS": "17485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvl-0902000000-99a303c85a06682c51fd"}, "peaks": [[57.033901, 27.0], [65.002701, 42.0], [83.013496, 73.0], [93.034401, 19.0], [107.013901, 129.0], [109.029404, 114.0], [121.029297, 19.0], [123.008698, 22.0], [124.016502, 19.0], [125.024399, 561.0], [131.013702, 29.0], [133.029907, 13.0], [134.037399, 14.0], [135.045197, 46.0], [137.024307, 121.0], [139.039795, 60.0], [147.008606, 99.0], [149.024506, 39.0], [151.003693, 728.0], [152.011398, 22.0], [153.019394, 432.0], [161.024002, 38.0], [165.019196, 98.0], [166.027496, 19.0], [167.035507, 52.0], [169.014603, 28.0], [175.003601, 437.0], [177.019302, 53.0], [178.026398, 14.0], [178.998596, 192.0], [179.035095, 31.0], [181.014297, 149.0], [187.040298, 24.0], [191.034607, 109.0], [193.014099, 796.0], [195.029404, 24.0], [215.035202, 64.0], [229.013504, 29.0], [229.051102, 21.0], [233.045593, 42.0], [243.029602, 15.0], [257.04599, 30.0], [283.022797, 22.0], [291.049286, 16.0], [301.035614, 118.0], [313.056488, 20.0], [319.045685, 999.0], [341.05191, 252.0], [463.088287, 224.0], [481.097992, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 253.1028 Da; putative annotation: N/A; putative formula: C8H22N3P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run172:scan:2199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339025", "EXTRACTSCAN": "17486", "SCANS": "17486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5530900000-c1f65fdb258a29d54654"}, "peaks": [[59.013199, 61.0], [60.016499, 10.0], [71.013298, 190.0], [72.0168, 39.0], [72.992699, 14.0], [73.028999, 36.0], [83.013496, 19.0], [85.029198, 50.0], [86.0326, 15.0], [87.008301, 12.0], [89.024101, 139.0], [90.027603, 22.0], [97.029198, 11.0], [99.008598, 28.0], [101.024399, 154.0], [102.027603, 53.0], [111.0084, 20.0], [113.024498, 56.0], [114.027702, 15.0], [125.0243, 12.0], [126.027603, 10.0], [131.035004, 77.0], [132.0383, 29.0], [143.0345, 15.0], [149.045593, 44.0], [150.048599, 19.0], [159.029602, 10.0], [161.045593, 81.0], [162.049301, 51.0], [233.066498, 20.0], [234.069504, 23.0], [269.103088, 89.0], [270.106415, 224.0], [293.086304, 11.0], [294.089386, 15.0], [402.147614, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Chloro-1H-indole-2-carbaldehyde (delta mass: 178.1012 Da; putative annotation: N/A; putative formula: C10H15N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_501:scan:5096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339026", "EXTRACTSCAN": "17487", "SCANS": "17487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1901000000-bab414aefbefea3becd6"}, "peaks": [[57.935699, 21.0], [59.013599, 20.0], [64.9515, 21.0], [65.763, 23.0], [65.847298, 22.0], [66.410301, 20.0], [68.672699, 19.0], [79.807198, 22.0], [81.530899, 22.0], [89.024101, 69.0], [89.571503, 19.0], [90.094803, 20.0], [91.911301, 31.0], [107.061401, 37.0], [110.497597, 25.0], [114.973503, 28.0], [119.049896, 112.0], [121.029503, 24.0], [122.542397, 23.0], [145.029999, 28.0], [149.006195, 53.0], [150.014496, 999.0], [151.022507, 43.0], [165.002106, 49.0], [178.009598, 298.0], [193.020004, 46.0], [257.747894, 23.0], [258.5383, 22.0], [285.106689, 49.0], [313.101593, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 17.9669 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339027", "EXTRACTSCAN": "17488", "SCANS": "17488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7900820000-caf7d257f6a8b4215604"}, "peaks": [[71.014198, 319.0], [85.0299, 46.0], [87.009201, 39.0], [89.025002, 381.0], [95.014801, 23.0], [97.0308, 35.0], [101.025497, 329.0], [113.025803, 274.0], [119.036102, 151.0], [131.0354, 23.0], [143.034897, 45.0], [143.993301, 22.0], [161.044907, 125.0], [179.054703, 113.0], [221.066101, 33.0], [298.996185, 27.0], [323.098907, 27.0], [485.151703, 999.0], [521.129028, 278.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 268.2111 Da; putative annotation: N/A; putative formula: C11H24N8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_48:scan:44886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339028", "EXTRACTSCAN": "17489", "SCANS": "17489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0509700000-554d9e4295f0e28df963"}, "peaks": [[152.995102, 277.0], [169.042007, 999.0], [391.2146, 732.0], [391.242889, 319.0], [391.242889, 837.0], [391.843414, 345.0], [419.243591, 706.0], [419.243591, 711.0], [420.239594, 554.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 490.366 Da; putative annotation: N/A; putative formula: C30H50O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096881_n:scan:2255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339029", "EXTRACTSCAN": "17490", "SCANS": "17490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9800100000-a8800bc859a8616c81f7"}, "peaks": [[57.227402, 183.0], [59.012299, 999.0], [71.012299, 561.0], [81.468498, 233.0], [89.022903, 782.0], [92.955597, 212.0], [101.022697, 305.0], [101.662598, 243.0], [105.795303, 221.0], [111.321999, 223.0], [119.0336, 375.0], [125.095802, 394.0], [146.849503, 251.0], [149.394394, 213.0], [179.055099, 395.0], [187.096802, 295.0], [280.099304, 228.0], [327.696198, 223.0], [424.100189, 250.0], [470.595612, 260.0], [594.548584, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 234.1092 Da; putative annotation: N/A; putative formula: C14H20O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339030", "EXTRACTSCAN": "17491", "SCANS": "17491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-0360590000-87b49aaa74414ee062ea"}, "peaks": [[71.014297, 84.0], [89.022797, 63.0], [101.021698, 50.0], [113.0261, 106.0], [119.033699, 145.0], [125.031898, 74.0], [161.042801, 232.0], [161.050598, 84.0], [251.116699, 999.0], [295.123505, 228.0], [413.158813, 405.0], [413.172913, 708.0], [543.165588, 541.0], [575.21582, 239.0], [575.23938, 955.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 762.4554 Da; putative annotation: N/A; putative formula: C42H66O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.501000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:5563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339031", "EXTRACTSCAN": "17492", "SCANS": "17492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9510100000-4cc4d9b01d8da5bf86d8"}, "peaks": [[65.338799, 92.0], [65.377701, 114.0], [66.647903, 103.0], [71.012497, 839.0], [73.028198, 209.0], [75.007301, 730.0], [78.18, 97.0], [78.957802, 241.0], [85.028198, 999.0], [87.007401, 275.0], [87.044197, 139.0], [89.023003, 501.0], [92.926804, 212.0], [96.958702, 151.0], [96.968201, 144.0], [99.007599, 502.0], [100.896103, 107.0], [101.023003, 186.0], [103.038696, 155.0], [108.311302, 129.0], [113.023499, 721.0], [115.038498, 130.0], [121.592499, 123.0], [131.034103, 695.0], [143.033905, 400.0], [161.0233, 153.0], [163.060593, 269.0], [181.736496, 109.0], [190.936401, 105.0], [191.557098, 116.0], [205.071701, 289.0], [212.735001, 134.0], [229.455597, 129.0], [268.782013, 108.0], [300.14679, 139.0], [408.161285, 118.0], [408.564911, 142.0], [408.7724, 155.0], [412.445007, 116.0], [418.714386, 102.0], [588.03949, 158.0], [606.04071, 115.0], [680.886475, 125.0], [911.498474, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AC000844 Ctrinin hydrate|(1S,3R,4S)-1,6,8-trihydroxy-3,4,5-trimethyl-3,4-dihydro-1H-isochromene-7-carboxylic acid (delta mass: 248.1393 Da; putative annotation: Cyperanic acid; putative formula: C15H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_52:scan:1022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339032", "EXTRACTSCAN": "17493", "SCANS": "17493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0000900000-f4f26bd91b2f3a836f1c"}, "peaks": [[267.089905, 598.0], [451.203705, 487.0], [451.21051, 999.0], [451.213898, 847.0], [451.220612, 720.0], [453.220795, 517.0], [458.944794, 61.0], [469.216003, 680.0], [470.218109, 213.0], [471.214294, 421.0], [471.535095, 56.0], [472.359985, 51.0], [497.212494, 918.0], [497.216003, 664.0], [497.216003, 781.0], [497.219513, 588.0], [497.219513, 801.0], [497.230194, 396.0], [497.230194, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 460.1548 Da; putative annotation: (2R,3S,4S,5R,6S)-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C20H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096834_n:scan:840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339033", "EXTRACTSCAN": "17494", "SCANS": "17494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9700000000-366b85dc6f19b7c94c33"}, "peaks": [[53.155201, 61.0], [53.813999, 60.0], [59.012402, 611.0], [69.032997, 72.0], [71.012299, 361.0], [73.028, 96.0], [75.992996, 66.0], [79.054001, 85.0], [85.027802, 116.0], [89.023003, 999.0], [96.968102, 143.0], [97.064301, 221.0], [98.570297, 78.0], [99.007301, 163.0], [101.023102, 232.0], [113.023201, 237.0], [115.038803, 88.0], [125.0233, 437.0], [131.0336, 181.0], [139.847504, 83.0], [141.054596, 342.0], [149.044601, 353.0], [153.018494, 75.0], [168.041794, 198.0], [183.065399, 170.0], [185.148102, 76.0], [195.065994, 85.0], [196.197403, 107.0], [278.270996, 79.0], [283.120087, 138.0], [328.209412, 82.0], [425.128296, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 116.0454 Da; putative annotation: 2-Deoxy-D-ribose; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339034", "EXTRACTSCAN": "17495", "SCANS": "17495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-6940000000-15f1caed2ebf8a322d07"}, "peaks": [[57.033298, 22.0], [59.014301, 840.0], [61.988499, 30.0], [68.995499, 16.0], [71.013901, 68.0], [71.049797, 32.0], [79.953796, 25.0], [80.917702, 60.0], [80.966904, 17.0], [81.0364, 26.0], [83.025299, 39.0], [84.008904, 61.0], [85.029198, 105.0], [89.022797, 18.0], [94.028099, 46.0], [99.042099, 19.0], [101.0326, 29.0], [107.044098, 49.0], [112.986, 30.0], [113.0354, 553.0], [115.015099, 20.0], [115.039902, 999.0], [115.077797, 46.0], [125.030197, 21.0], [127.038696, 37.0], [133.050903, 22.0], [137.060196, 22.0], [141.054901, 11.0], [151.039597, 23.0], [157.072601, 60.0], [162.092804, 24.0], [163.0634, 36.0], [164.048401, 12.0], [178.074493, 13.0], [189.091599, 78.0], [201.069595, 13.0], [207.069305, 55.0], [219.077194, 531.0], [235.143799, 44.0], [279.021912, 32.0], [279.047699, 32.0], [279.078613, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 204.1154 Da; putative annotation: N/A; putative formula: C6H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339035", "EXTRACTSCAN": "17496", "SCANS": "17496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9837000000-6af4b6d34ab690382987"}, "peaks": [[57.033501, 190.0], [59.012901, 466.0], [71.012604, 192.0], [72.992203, 473.0], [73.028397, 285.0], [75.007698, 180.0], [81.0336, 134.0], [83.049202, 150.0], [85.028297, 282.0], [87.0075, 270.0], [87.0438, 140.0], [97.028503, 171.0], [99.0075, 138.0], [99.044098, 147.0], [101.022903, 112.0], [107.049004, 111.0], [109.028297, 115.0], [110.023399, 111.0], [111.0439, 125.0], [113.023697, 344.0], [113.0597, 116.0], [115.038803, 103.0], [121.065102, 137.0], [123.044098, 222.0], [125.023003, 154.0], [127.039101, 110.0], [135.044403, 147.0], [135.080505, 131.0], [137.060303, 179.0], [149.059402, 104.0], [151.074905, 120.0], [163.076294, 117.0], [171.080399, 103.0], [175.076096, 102.0], [177.091904, 102.0], [179.069305, 108.0], [189.0905, 167.0], [203.106293, 239.0], [207.102097, 135.0], [217.0867, 146.0], [219.836899, 530.0], [273.113708, 137.0], [291.126587, 128.0], [317.140411, 109.0], [351.148102, 188.0], [353.125397, 280.0], [361.142914, 134.0], [379.099304, 113.0], [397.112213, 879.0], [397.162109, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 479.6936 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.745000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339036", "EXTRACTSCAN": "17497", "SCANS": "17497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-7900342000-6e013009d09a40db4023"}, "peaks": [[54.142899, 65.0], [65.386902, 65.0], [71.013, 60.0], [75.007599, 260.0], [78.958199, 175.0], [80.629898, 53.0], [85.027397, 75.0], [86.472504, 55.0], [87.007202, 71.0], [92.926903, 195.0], [94.923798, 110.0], [96.959, 320.0], [96.9683, 209.0], [99.0075, 71.0], [105.017998, 222.0], [111.975403, 68.0], [129.0186, 140.0], [132.029404, 128.0], [135.0289, 202.0], [155.6819, 55.0], [162.257599, 60.0], [165.039703, 225.0], [195.0504, 999.0], [221.766998, 97.0], [259.022888, 84.0], [442.790314, 235.0], [460.791687, 263.0], [471.820892, 67.0], [478.787506, 249.0], [508.538208, 75.0], [518.762085, 77.0], [522.745789, 432.0], [540.750427, 340.0], [558.754211, 122.0], [602.702576, 243.0], [620.706482, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-oxoheptan-3-yl 6-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)-.beta.-D-glucopyranoside (delta mass: 132.0398 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:8122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339037", "EXTRACTSCAN": "17498", "SCANS": "17498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01du-7951000000-50373facf1114b8d44e7"}, "peaks": [[52.747002, 125.0], [59.012901, 415.0], [62.770199, 128.0], [69.264801, 133.0], [69.6418, 129.0], [71.012802, 395.0], [78.791397, 138.0], [89.023399, 513.0], [100.207703, 129.0], [102.769897, 129.0], [104.692101, 136.0], [113.023903, 133.0], [115.883301, 137.0], [117.113197, 127.0], [128.035095, 137.0], [131.034195, 185.0], [149.044296, 236.0], [175.039597, 338.0], [193.049805, 634.0], [222.181503, 240.0], [235.061493, 205.0], [265.072205, 999.0], [325.093414, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 142.0743 Da; putative annotation: N/A; putative formula: C6H10N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339038", "EXTRACTSCAN": "17499", "SCANS": "17499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2910000000-c7daea996e7756dff8c9"}, "peaks": [[59.012901, 146.0], [71.012802, 131.0], [89.0233, 240.0], [92.757202, 48.0], [101.023499, 197.0], [102.815804, 40.0], [113.023102, 105.0], [119.033699, 124.0], [128.034393, 123.0], [131.034698, 42.0], [141.066101, 283.0], [159.077194, 136.0], [161.043594, 79.0], [169.026001, 72.0], [171.076904, 999.0], [179.055695, 90.0], [200.056305, 76.0], [213.087601, 58.0], [221.872299, 47.0], [231.098907, 137.0], [269.24649, 49.0], [290.088104, 94.0], [306.195496, 52.0], [355.359009, 52.0], [419.378204, 59.0], [483.139404, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 330.0956 Da; putative annotation: N/A; putative formula: C17H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:QC3:scan:1466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339039", "EXTRACTSCAN": "17500", "SCANS": "17500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-6602900000-d6837e685e89eaf109b9"}, "peaks": [[50.264702, 16.0], [59.012402, 246.0], [64.587402, 17.0], [65.991302, 18.0], [66.004799, 19.0], [70.487099, 16.0], [71.012497, 173.0], [73.028, 46.0], [82.163597, 17.0], [83.012199, 21.0], [85.028, 44.0], [89.022903, 80.0], [92.273399, 18.0], [96.0037, 16.0], [101.022903, 149.0], [103.038902, 134.0], [106.331802, 17.0], [119.033798, 38.0], [125.023102, 202.0], [135.7061, 19.0], [139.038498, 22.0], [162.837402, 18.0], [163.059998, 207.0], [182.763596, 20.0], [227.321503, 21.0], [247.082199, 25.0], [307.103088, 276.0], [447.151489, 999.0], [448.155212, 93.0], [475.333099, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norphenylephrine (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:4544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339040", "EXTRACTSCAN": "17501", "SCANS": "17501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1900000000-eacd84729209038f101e"}, "peaks": [[59.0135, 331.0], [65.256599, 66.0], [84.008904, 172.0], [106.066101, 116.0], [108.081596, 87.0], [110.024803, 88.0], [113.456497, 88.0], [123.032303, 266.0], [124.040298, 125.0], [137.048203, 72.0], [152.071396, 999.0], [159.158401, 75.0], [168.310501, 80.0], [196.060303, 566.0], [196.098297, 109.0], [196.465393, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 96.0188 Da; putative annotation: N/A; putative formula: CN6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096989_n:scan:116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339041", "EXTRACTSCAN": "17502", "SCANS": "17502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6930000000-2ab8a0a321bb85883d47"}, "peaks": [[59.012299, 317.0], [71.012299, 298.0], [72.9916, 109.0], [73.027901, 358.0], [75.007103, 118.0], [78.957497, 499.0], [83.012398, 84.0], [85.008698, 58.0], [85.027901, 330.0], [87.007401, 92.0], [89.022797, 143.0], [94.979301, 104.0], [96.958397, 53.0], [96.968002, 51.0], [97.027901, 60.0], [99.007401, 89.0], [99.043701, 50.0], [101.022903, 543.0], [102.987099, 64.0], [103.038597, 97.0], [105.017799, 159.0], [113.022903, 233.0], [115.0019, 50.0], [115.019203, 160.0], [117.017799, 61.0], [119.0336, 279.0], [125.022903, 75.0], [126.987503, 68.0], [127.001404, 60.0], [129.017899, 167.0], [131.0336, 149.0], [133.012894, 179.0], [133.049103, 103.0], [135.029007, 114.0], [139.001801, 61.0], [143.033707, 61.0], [147.028702, 250.0], [149.044205, 95.0], [157.0298, 65.0], [161.044205, 181.0], [187.040695, 196.0], [191.055206, 224.0], [199.009201, 61.0], [221.065994, 999.0], [229.052994, 58.0], [238.909805, 55.0], [243.048904, 51.0], [260.89151, 92.0], [289.046204, 75.0], [289.079407, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 86.0365 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_H7:scan:85", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339042", "EXTRACTSCAN": "17503", "SCANS": "17503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap1-9750000000-7610c3503c1adee39357"}, "peaks": [[57.033798, 116.0], [59.013199, 999.0], [71.013298, 552.0], [71.049698, 105.0], [72.992599, 92.0], [73.0289, 246.0], [75.008202, 77.0], [83.049797, 174.0], [85.029099, 820.0], [87.0084, 240.0], [87.044701, 97.0], [89.024101, 232.0], [95.049896, 87.0], [97.065399, 87.0], [99.044899, 169.0], [101.0242, 289.0], [103.040001, 205.0], [109.065903, 122.0], [112.985603, 180.0], [113.024498, 161.0], [113.060699, 84.0], [115.040199, 212.0], [117.019203, 94.0], [117.055702, 534.0], [121.029404, 99.0], [125.060997, 93.0], [129.055893, 82.0], [131.035095, 103.0], [131.071198, 81.0], [139.076599, 100.0], [143.034805, 146.0], [145.087204, 253.0], [146.090607, 74.0], [151.076202, 91.0], [163.061996, 91.0], [165.019608, 73.0], [165.092499, 79.0], [165.128204, 70.0], [205.071793, 218.0], [207.139404, 129.0], [209.118103, 376.0], [211.098206, 81.0], [213.075394, 74.0], [225.150299, 159.0], [235.133408, 96.0], [253.1465, 75.0], [269.139313, 312.0], [297.099091, 101.0], [297.134491, 337.0], [297.171204, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 270.219 Da; putative annotation: N/A; putative formula: C16H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339043", "EXTRACTSCAN": "17504", "SCANS": "17504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-7690700000-cf64027c20b6c994818d"}, "peaks": [[55.017399, 23.0], [59.009899, 18.0], [59.012501, 222.0], [65.469704, 15.0], [67.925797, 14.0], [71.009102, 17.0], [71.012497, 195.0], [72.991501, 48.0], [73.028, 71.0], [76.419296, 14.0], [83.012299, 38.0], [85.028099, 89.0], [87.007202, 25.0], [88.986298, 19.0], [89.023003, 112.0], [95.012299, 25.0], [99.007103, 41.0], [101.023003, 191.0], [101.924004, 14.0], [102.2901, 15.0], [103.515198, 15.0], [109.027901, 42.0], [111.007599, 35.0], [113.022797, 72.0], [117.032799, 17.0], [119.0336, 39.0], [121.769402, 17.0], [133.028503, 23.0], [135.0439, 215.0], [136.046707, 15.0], [137.023407, 30.0], [149.614899, 16.0], [161.023605, 87.0], [162.027206, 22.0], [179.034103, 52.0], [197.046005, 19.0], [206.097198, 14.0], [227.034393, 17.0], [240.990005, 20.0], [255.029404, 43.0], [269.213104, 84.0], [283.023804, 51.0], [284.031891, 143.0], [285.039886, 45.0], [285.207703, 19.0], [287.222504, 814.0], [396.174591, 16.0], [431.264801, 49.0], [449.275513, 999.0], [449.369385, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339044", "EXTRACTSCAN": "17505", "SCANS": "17505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002p-7950000000-a308ef9396cded1377f2"}, "peaks": [[57.034401, 45.0], [59.013699, 257.0], [71.014, 180.0], [72.993202, 60.0], [73.029602, 97.0], [75.008904, 79.0], [78.959198, 320.0], [79.957603, 58.0], [80.965302, 365.0], [83.013901, 67.0], [85.029602, 150.0], [87.008797, 52.0], [89.024597, 126.0], [94.990501, 55.0], [96.960197, 695.0], [96.969803, 57.0], [99.009003, 95.0], [101.024597, 170.0], [111.009102, 79.0], [113.024696, 253.0], [119.993401, 51.0], [125.024803, 56.0], [126.905197, 423.0], [130.992996, 70.0], [143.035599, 60.0], [151.051498, 138.0], [151.076797, 82.0], [154.063507, 57.0], [160.842697, 50.0], [161.045898, 124.0], [161.880493, 47.0], [171.006607, 90.0], [193.072006, 999.0], [195.041504, 129.0], [195.077499, 92.0], [195.1147, 51.0], [195.139206, 240.0], [203.056305, 70.0], [217.516693, 142.0], [221.048401, 55.0], [223.028595, 217.0], [238.891602, 64.0], [238.921097, 469.0], [239.021698, 246.0], [239.035599, 199.0], [239.057098, 121.0], [239.067703, 78.0], [239.078094, 122.0], [239.090607, 45.0], [239.104004, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 291.1677 Da; putative annotation: N/A; putative formula: C13H25NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_E6:scan:1049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339045", "EXTRACTSCAN": "17506", "SCANS": "17506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h7i-6930000000-aedda0886d6821d1bb08"}, "peaks": [[58.194698, 171.0], [59.0131, 233.0], [59.895901, 161.0], [63.076801, 174.0], [69.495903, 157.0], [70.959602, 167.0], [71.013199, 384.0], [73.028999, 272.0], [85.029099, 268.0], [101.024696, 596.0], [105.255898, 182.0], [110.739098, 205.0], [113.024399, 243.0], [114.127998, 174.0], [119.358299, 217.0], [128.847702, 213.0], [131.035004, 261.0], [161.0457, 420.0], [180.144302, 254.0], [277.166412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 429.2767 Da; putative annotation: N/A; putative formula: C20H39N5O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097180_n:scan:1671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339046", "EXTRACTSCAN": "17507", "SCANS": "17507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9711000000-0b95c93a0a81748654cb"}, "peaks": [[50.542801, 316.0], [58.021099, 300.0], [59.012199, 879.0], [64.519798, 317.0], [71.012398, 999.0], [72.297798, 315.0], [72.991501, 627.0], [89.023003, 961.0], [95.168503, 351.0], [101.023201, 518.0], [121.051201, 346.0], [125.096199, 964.0], [125.2033, 397.0], [126.099602, 555.0], [171.102402, 470.0], [179.319595, 353.0], [187.097305, 443.0], [206.730301, 392.0], [259.396301, 423.0], [334.993286, 613.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 67.807 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.911000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096857_n:scan:106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339047", "EXTRACTSCAN": "17508", "SCANS": "17508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-8921000000-95b3d3782386b7389134"}, "peaks": [[50.149799, 73.0], [54.660599, 94.0], [59.012299, 230.0], [61.986401, 92.0], [71.0121, 342.0], [73.027901, 128.0], [75.007103, 407.0], [80.915398, 310.0], [82.451103, 93.0], [85.027901, 168.0], [87.007103, 257.0], [89.022797, 498.0], [90.040802, 100.0], [92.926201, 346.0], [94.923698, 141.0], [95.012497, 110.0], [95.332001, 91.0], [96.958504, 660.0], [97.028, 156.0], [99.006798, 124.0], [101.022797, 454.0], [104.033699, 305.0], [113.022903, 388.0], [119.0336, 396.0], [128.033798, 396.0], [129.018204, 134.0], [129.529297, 98.0], [131.081604, 185.0], [135.027298, 114.0], [150.297394, 131.0], [154.060394, 255.0], [158.976898, 209.0], [159.028, 150.0], [161.044907, 242.0], [161.992706, 331.0], [168.026993, 159.0], [172.022095, 126.0], [174.955399, 118.0], [179.055695, 120.0], [195.049301, 229.0], [206.344803, 116.0], [211.970795, 231.0], [221.064896, 243.0], [227.983002, 129.0], [250.007401, 116.0], [288.936707, 148.0], [289.041809, 148.0], [296.163788, 104.0], [357.102905, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 167.0278 Da; putative annotation: N/A; putative formula: C11H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_Blank1:scan:1929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339048", "EXTRACTSCAN": "17509", "SCANS": "17509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2911010000-1330e9b79a62dfdd7bc8"}, "peaks": [[57.0341, 12.0], [59.016399, 49.0], [71.013702, 47.0], [72.993301, 74.0], [73.028801, 108.0], [85.028702, 219.0], [87.008904, 236.0], [89.023804, 45.0], [95.016899, 23.0], [99.007797, 20.0], [101.025101, 60.0], [113.023697, 294.0], [115.002701, 318.0], [131.033798, 190.0], [133.013306, 14.0], [157.014496, 193.0], [163.028397, 20.0], [175.023193, 999.0], [179.051193, 11.0], [193.035904, 489.0], [194.046204, 22.0], [229.032501, 132.0], [235.044495, 24.0], [273.026215, 203.0], [291.035706, 182.0], [307.060303, 14.0], [309.048798, 28.0], [333.046509, 14.0], [351.05481, 267.0], [352.046387, 30.0], [369.064087, 61.0], [369.075409, 68.0], [393.063202, 71.0], [467.067505, 17.0], [509.076508, 54.0], [518.128113, 63.0], [527.088806, 163.0], [536.096619, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 636.3673 Da; putative annotation: N/A; putative formula: C39H48N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339049", "EXTRACTSCAN": "17510", "SCANS": "17510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-9711000010-5f5e852d271cc0e7148d"}, "peaks": [[58.005001, 167.0], [59.012699, 466.0], [65.038399, 123.0], [67.295898, 123.0], [71.012802, 839.0], [72.991997, 750.0], [73.254097, 171.0], [73.268501, 187.0], [73.332901, 122.0], [75.007698, 516.0], [76.518402, 129.0], [76.560699, 138.0], [80.061401, 151.0], [83.971703, 119.0], [85.028503, 610.0], [87.0075, 168.0], [89.0233, 249.0], [90.195, 126.0], [91.939201, 161.0], [99.007698, 303.0], [102.955597, 298.0], [112.015701, 150.0], [112.984596, 637.0], [113.023499, 879.0], [113.321404, 127.0], [118.265999, 121.0], [122.467102, 124.0], [123.779099, 124.0], [131.039993, 131.0], [153.016602, 153.0], [154.995407, 517.0], [157.013596, 158.0], [158.303894, 136.0], [163.099304, 145.0], [193.035202, 735.0], [210.257599, 395.0], [257.026886, 163.0], [263.9133, 128.0], [303.502014, 180.0], [305.174011, 139.0], [311.946991, 151.0], [353.45459, 132.0], [393.113007, 128.0], [411.848389, 130.0], [431.553802, 135.0], [431.952911, 134.0], [598.751587, 141.0], [620.295288, 146.0], [681.456116, 163.0], [829.404907, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 339.1619 Da; putative annotation: N/A; putative formula: C16H25N3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF-99NEG:scan:3100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339050", "EXTRACTSCAN": "17511", "SCANS": "17511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-3902030000-eb07cca2c7755ecea495"}, "peaks": [[71.014099, 249.0], [83.014099, 23.0], [85.029999, 64.0], [85.731598, 11.0], [87.009003, 24.0], [89.024803, 405.0], [92.051003, 11.0], [94.066704, 158.0], [95.014397, 41.0], [101.024902, 350.0], [112.0233, 14.0], [113.025002, 195.0], [115.004204, 14.0], [119.035599, 195.0], [120.046097, 133.0], [120.082497, 184.0], [131.035706, 40.0], [134.028793, 16.0], [135.066803, 29.0], [136.041107, 11.0], [138.056793, 395.0], [139.060394, 13.0], [143.035797, 73.0], [149.046295, 23.0], [161.0466, 45.0], [162.056793, 13.0], [164.036407, 112.0], [164.072601, 289.0], [165.039001, 12.0], [171.037003, 18.0], [173.076401, 254.0], [173.475693, 38.0], [175.072495, 16.0], [179.057098, 107.0], [182.0466, 32.0], [193.189301, 13.0], [206.0466, 15.0], [224.058899, 12.0], [252.119507, 16.0], [274.480591, 11.0], [296.109314, 12.0], [300.111206, 39.0], [312.141113, 187.0], [338.156586, 218.0], [356.167511, 117.0], [358.163208, 58.0], [472.087006, 14.0], [474.195709, 113.0], [490.092285, 30.0], [518.221313, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 177.0787 Da; putative annotation: N/A; putative formula: C10H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339051", "EXTRACTSCAN": "17512", "SCANS": "17512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4902000000-e6fe33c02f2d1ec89d85"}, "peaks": [[55.110199, 41.0], [59.012798, 163.0], [66.944603, 37.0], [68.971497, 37.0], [70.351402, 35.0], [71.012901, 102.0], [72.426201, 39.0], [73.955101, 40.0], [85.028198, 55.0], [87.007698, 82.0], [89.0233, 223.0], [89.815399, 40.0], [92.4851, 35.0], [92.750198, 34.0], [93.033501, 160.0], [94.036797, 63.0], [99.476997, 36.0], [101.0233, 158.0], [111.044098, 41.0], [113.0233, 85.0], [119.033897, 146.0], [124.336304, 38.0], [173.045105, 159.0], [174.048004, 112.0], [186.644104, 36.0], [191.055405, 999.0], [192.058807, 644.0], [193.049896, 55.0], [194.053604, 118.0], [322.128906, 579.0], [327.160309, 41.0], [340.192688, 37.0], [352.577911, 41.0], [368.106812, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xanthosine (delta mass: 59.9555 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_CX3T2:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339052", "EXTRACTSCAN": "17513", "SCANS": "17513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0892000000-728bdd2757977ba3510a"}, "peaks": [[121.945, 119.0], [151.025894, 824.0], [283.067108, 999.0], [305.047211, 63.0], [343.024811, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N,N-Dimethyl-2-(5-nitro-1H-indol-3-yl)ethanamine (delta mass: 15.0249 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_F12_213:scan:1529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339053", "EXTRACTSCAN": "17514", "SCANS": "17514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0390000000-5d8394e927ef97839021"}, "peaks": [[51.7262, 18.0], [55.470299, 20.0], [58.095299, 20.0], [82.397499, 22.0], [87.482399, 26.0], [110.820503, 27.0], [119.355598, 19.0], [122.969803, 40.0], [128.199997, 19.0], [141.728195, 26.0], [147.082199, 34.0], [159.045502, 55.0], [173.060699, 32.0], [174.068207, 59.0], [186.603104, 23.0], [189.091904, 183.0], [199.076599, 48.0], [204.115295, 42.0], [214.100098, 70.0], [229.123306, 52.0], [232.087204, 43.0], [232.110397, 999.0], [247.133606, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 176.0896 Da; putative annotation: N/A; putative formula: C7H17N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060149:scan:3992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339054", "EXTRACTSCAN": "17515", "SCANS": "17515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0392300000-fcd5c7acd997d856b146"}, "peaks": [[150.131195, 19.0], [156.140594, 24.0], [157.072998, 56.0], [165.169907, 10.0], [175.074097, 551.0], [176.017899, 24.0], [187.322495, 12.0], [193.088196, 113.0], [193.998001, 34.0], [195.201797, 20.0], [216.247299, 13.0], [217.1978, 43.0], [233.072906, 528.0], [234.124695, 55.0], [255.086105, 96.0], [263.230194, 14.0], [273.222412, 11.0], [275.262695, 39.0], [276.269287, 205.0], [277.100006, 999.0], [278.202087, 65.0], [331.347687, 14.0], [337.25, 12.0], [347.406708, 12.0], [355.38089, 12.0], [364.110291, 18.0], [372.155701, 27.0], [373.002197, 16.0], [374.068115, 20.0], [375.002899, 30.0], [378.058411, 12.0], [385.222107, 40.0], [388.205811, 17.0], [391.181213, 314.0], [392.231812, 16.0], [393.156097, 13.0], [406.158905, 32.0], [406.830597, 20.0], [407.540985, 18.0], [408.337006, 19.0], [409.212311, 18.0], [420.291107, 20.0], [421.304596, 10.0], [422.321289, 18.0], [434.240204, 69.0], [435.145111, 451.0], [436.017487, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 509.139 Da; putative annotation: N/A; putative formula: C20H31NO10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "676.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:12220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339055", "EXTRACTSCAN": "17516", "SCANS": "17516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j6r-5900300000-5187e904ef4293416224"}, "peaks": [[57.244701, 42.0], [60.062801, 38.0], [61.9869, 999.0], [64.702904, 39.0], [64.773499, 36.0], [67.3153, 39.0], [68.137299, 39.0], [70.503899, 47.0], [80.106903, 39.0], [80.738899, 35.0], [83.012497, 71.0], [92.177597, 147.0], [109.028099, 86.0], [112.9841, 112.0], [123.043999, 252.0], [125.023201, 443.0], [129.974594, 252.0], [141.145493, 47.0], [146.964798, 48.0], [151.002701, 56.0], [167.034103, 864.0], [179.034393, 112.0], [191.945602, 48.0], [197.962296, 48.0], [265.951385, 70.0], [286.615814, 50.0], [289.072205, 128.0], [318.402496, 45.0], [362.604309, 47.0], [428.289398, 54.0], [451.125702, 721.0], [452.129486, 105.0], [497.47641, 54.0], [509.453094, 50.0], [613.17981, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 290.1369 Da; putative annotation: N/A; putative formula: C16H23N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:10077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339056", "EXTRACTSCAN": "17517", "SCANS": "17517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-3900200000-c77d26c2614d66da80b1"}, "peaks": [[71.012398, 308.0], [72.0159, 11.0], [72.991898, 14.0], [73.028099, 72.0], [83.012398, 25.0], [85.028099, 71.0], [87.007401, 19.0], [89.023003, 330.0], [90.026398, 15.0], [95.012604, 16.0], [99.007401, 32.0], [101.016296, 13.0], [101.023102, 291.0], [112.984299, 110.0], [113.023003, 152.0], [119.033699, 140.0], [125.023201, 22.0], [129.974594, 999.0], [131.033997, 36.0], [143.033798, 45.0], [149.044693, 20.0], [159.028397, 17.0], [161.044495, 119.0], [179.055298, 267.0], [180.971893, 11.0], [197.962601, 226.0], [221.066498, 84.0], [248.960693, 31.0], [261.134613, 13.0], [265.950714, 131.0], [333.937897, 28.0], [423.1875, 684.0], [424.190796, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 147.1142 Da; putative annotation: N/A; putative formula: C9H13N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-88:scan:1149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339057", "EXTRACTSCAN": "17518", "SCANS": "17518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0920000000-c53093f9fd1931686141"}, "peaks": [[72.992996, 48.0], [92.050201, 20.0], [102.948402, 12.0], [109.065697, 16.0], [119.049896, 10.0], [120.045197, 25.0], [135.081497, 26.0], [146.938293, 36.0], [147.044998, 64.0], [149.071701, 999.0], [149.133194, 13.0], [150.019196, 19.0], [150.075302, 82.0], [159.055893, 46.0], [161.071594, 22.0], [171.102402, 29.0], [175.051102, 23.0], [177.066498, 331.0], [178.070297, 28.0], [178.0867, 243.0], [179.090302, 25.0], [185.118103, 16.0], [189.066101, 11.0], [190.928406, 13.0], [191.046097, 32.0], [193.122803, 43.0], [194.126099, 36.0], [197.1185, 10.0], [206.097107, 10.0], [207.040497, 36.0], [235.132797, 11.0], [245.190704, 30.0], [247.094894, 23.0], [248.097794, 18.0], [249.148895, 39.0], [250.086807, 20.0], [255.123398, 31.0], [256.126709, 39.0], [268.062714, 17.0], [277.105408, 17.0], [278.107788, 23.0], [281.129486, 25.0], [289.180511, 243.0], [290.183685, 50.0], [297.124786, 10.0], [307.191101, 36.0], [323.997101, 15.0], [325.119598, 38.0], [325.180603, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1264.8023 Da; putative annotation: N/A; putative formula: C64H116N2O22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1572.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:5780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339058", "EXTRACTSCAN": "17519", "SCANS": "17519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6971000000-82736a4b5f6637703ce2"}, "peaks": [[83.0131, 77.0], [85.028702, 30.0], [87.008003, 655.0], [89.023598, 98.0], [95.012802, 16.0], [97.028397, 21.0], [98.060204, 24.0], [100.039597, 36.0], [101.023697, 108.0], [108.044899, 24.0], [109.028603, 22.0], [110.023499, 14.0], [112.039597, 50.0], [113.023598, 121.0], [114.055199, 19.0], [115.003098, 20.0], [119.034103, 55.0], [125.023804, 17.0], [126.055298, 94.0], [131.034302, 17.0], [136.039093, 21.0], [138.055496, 46.0], [140.070404, 14.0], [142.050095, 116.0], [143.034302, 39.0], [150.055405, 36.0], [153.0186, 16.0], [154.050201, 207.0], [161.044907, 26.0], [166.050293, 17.0], [168.065308, 49.0], [170.045502, 60.0], [179.055099, 37.0], [180.066299, 19.0], [184.060898, 17.0], [202.070694, 14.0], [221.0672, 14.0], [272.077606, 19.0], [281.24881, 66.0], [282.253387, 14.0], [283.262207, 21.0], [290.088104, 999.0], [303.233002, 107.0], [304.234406, 21.0], [305.035797, 29.0], [308.296814, 16.0], [364.123291, 27.0], [592.569519, 50.0], [754.610779, 18.0], [916.661011, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 746.2277 Da; putative annotation: N/A; putative formula: C56H31N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "907.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC152:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339059", "EXTRACTSCAN": "17520", "SCANS": "17520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h50-6920120200-4dfbaf943d373a65ea59"}, "peaks": [[71.012398, 260.0], [73.028198, 226.0], [77.505096, 127.0], [78.3237, 118.0], [85.028603, 125.0], [89.023102, 264.0], [91.902199, 125.0], [91.907204, 181.0], [94.370796, 132.0], [94.5924, 105.0], [97.027802, 206.0], [101.023102, 761.0], [113.023201, 127.0], [113.075996, 119.0], [119.033501, 134.0], [137.834, 133.0], [161.0448, 999.0], [179.056, 273.0], [181.361404, 129.0], [221.065308, 404.0], [246.897797, 179.0], [274.714294, 138.0], [306.797791, 131.0], [333.330505, 162.0], [427.146698, 579.0], [589.200317, 767.0], [709.244324, 311.0], [771.461914, 210.0], [790.815186, 155.0], [878.553711, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 43.0059 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220912_ACN_10:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339060", "EXTRACTSCAN": "17521", "SCANS": "17521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-2041665b0096b36e4b81"}, "peaks": [[51.531898, 87.0], [59.010601, 95.0], [59.013401, 181.0], [60.259998, 93.0], [60.401798, 92.0], [71.013199, 150.0], [73.029198, 367.0], [74.465599, 98.0], [85.029503, 151.0], [88.119797, 114.0], [89.024696, 151.0], [101.024498, 256.0], [113.025398, 143.0], [131.035904, 129.0], [148.782104, 134.0], [161.045197, 999.0], [165.096603, 112.0], [198.264008, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 462.1164 Da; putative annotation: N/A; putative formula: C22H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:1049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339061", "EXTRACTSCAN": "17522", "SCANS": "17522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900800000-32cf8543d7c7a499e5ec"}, "peaks": [[59.012501, 31.0], [71.012299, 51.0], [73.028, 46.0], [85.028198, 63.0], [89.023102, 140.0], [92.657799, 41.0], [92.662697, 32.0], [95.157501, 25.0], [101.023201, 203.0], [113.022903, 216.0], [119.034203, 49.0], [130.261902, 27.0], [131.033798, 379.0], [143.034393, 33.0], [149.044601, 32.0], [179.056305, 195.0], [263.079498, 34.0], [267.440796, 30.0], [293.088593, 60.0], [323.099701, 30.0], [425.132294, 999.0], [497.152588, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxy-1-(methylamino)-D-galactitol (delta mass: 9.9471 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB1:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339062", "EXTRACTSCAN": "17523", "SCANS": "17523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9510000000-192e1d9538409ee922a0"}, "peaks": [[55.020199, 188.0], [57.035099, 144.0], [58.030399, 97.0], [59.013802, 999.0], [71.013199, 160.0], [84.007896, 407.0], [85.027496, 380.0], [94.027496, 62.0], [100.046997, 254.0], [112.039398, 134.0], [114.019402, 102.0], [158.056107, 239.0], [160.056702, 321.0], [166.049698, 163.0], [176.092804, 337.0], [204.052399, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one (delta mass: 15.0175 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:3302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339063", "EXTRACTSCAN": "17524", "SCANS": "17524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000000-0d6a510ecccfb6b8b98e"}, "peaks": [[59.012402, 20.0], [68.994301, 10.0], [70.0075, 11.0], [112.983902, 13.0], [217.619598, 28.0], [225.054306, 15.0], [228.989197, 12.0], [230.986206, 13.0], [240.078995, 11.0], [252.042206, 14.0], [253.050507, 94.0], [253.085907, 22.0], [253.156494, 10.0], [254.053604, 16.0], [254.985794, 10.0], [256.984497, 18.0], [265.014404, 296.0], [266.0177, 44.0], [267.066101, 12.0], [268.073914, 13.0], [276.990112, 15.0], [277.18161, 11.0], [279.197296, 11.0], [280.037811, 999.0], [280.065887, 23.0], [280.111511, 13.0], [281.042786, 279.0], [282.046997, 40.0], [282.125793, 11.0], [294.984192, 28.0], [295.029297, 15.0], [295.061401, 481.0], [295.093292, 18.0], [295.129303, 73.0], [295.191986, 31.0], [295.22821, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 88.9298 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "155.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:STD_MIX1_60stepped_1E5_Top5_1:scan:1573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339064", "EXTRACTSCAN": "17525", "SCANS": "17525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9500000000-2d9acccad9654e18ef2f"}, "peaks": [[65.013603, 21.0], [65.013901, 36.0], [65.014099, 45.0], [65.014397, 34.0], [65.014603, 19.0], [67.028297, 15.0], [67.028503, 18.0], [67.028801, 52.0], [67.028999, 188.0], [67.029297, 495.0], [67.029602, 827.0], [67.0298, 999.0], [67.030098, 731.0], [67.030296, 409.0], [67.030602, 128.0], [67.030899, 35.0], [67.031097, 15.0], [67.031403, 11.0], [89.940697, 13.0], [89.941101, 14.0], [114.934402, 15.0], [114.934998, 52.0], [114.9356, 97.0], [114.936203, 138.0], [114.936798, 120.0], [114.937401, 73.0], [114.938004, 30.0], [128.951401, 10.0], [128.952103, 14.0], [153.947495, 13.0], [155.958801, 11.0], [155.959702, 35.0], [155.960602, 125.0], [155.961502, 263.0], [155.962494, 412.0], [155.963394, 421.0], [155.964294, 275.0], [155.965195, 136.0], [155.966095, 39.0], [155.967102, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 152.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S017:scan:12495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339065", "EXTRACTSCAN": "17526", "SCANS": "17526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0409000000-17bd89e6895b7717f2b5"}, "peaks": [[113.0242, 252.0], [130.021606, 31.0], [130.067902, 78.0], [131.035904, 79.0], [157.014206, 35.0], [162.021301, 53.0], [174.051102, 73.0], [175.022095, 79.0], [175.034698, 98.0], [193.034302, 999.0], [194.036606, 72.0], [194.052002, 39.0], [218.084503, 41.0], [302.117615, 224.0], [303.110291, 64.0], [339.05719, 136.0], [339.076813, 85.0], [339.093506, 341.0], [340.049805, 34.0], [340.061401, 60.0], [340.090698, 144.0], [341.060394, 34.0], [341.082489, 238.0], [341.104706, 43.0], [341.123993, 204.0], [341.139496, 34.0], [341.16861, 137.0], [341.201294, 34.0], [342.077606, 154.0], [342.11969, 25.0], [342.141998, 51.0], [342.171387, 51.0], [343.042206, 51.0], [343.096588, 128.0], [343.130615, 179.0], [343.150208, 264.0], [343.174988, 68.0], [344.083313, 231.0], [344.158508, 85.0], [345.074493, 34.0], [345.086304, 104.0], [345.100311, 44.0], [345.156311, 794.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 644.4992 Da; putative annotation: N/A; putative formula: C44H68OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.522000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SPC-WM_n:scan:4258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339066", "EXTRACTSCAN": "17527", "SCANS": "17527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ql-1090000010-a5bbd80b3bc7056f0c39"}, "peaks": [[78.958504, 339.0], [96.968803, 345.0], [128.353806, 140.0], [152.995193, 195.0], [216.282501, 299.0], [216.303299, 197.0], [222.999603, 187.0], [241.011093, 801.0], [255.233597, 769.0], [259.024414, 173.0], [281.248901, 999.0], [311.297485, 181.0], [361.683807, 150.0], [417.242188, 280.0], [553.277588, 157.0], [579.295715, 198.0], [835.533386, 541.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 374.3031 Da; putative annotation: N/A; putative formula: C21H42O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339067", "EXTRACTSCAN": "17528", "SCANS": "17528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9301020000-b690a4a6d8d6d478bbbe"}, "peaks": [[59.013901, 648.0], [69.706703, 215.0], [71.013802, 999.0], [77.4534, 209.0], [79.673203, 225.0], [85.029404, 279.0], [85.5084, 230.0], [89.0243, 253.0], [101.0243, 690.0], [161.0466, 378.0], [180.272797, 269.0], [345.298615, 399.0], [507.354797, 851.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 92.963 Da; putative annotation: N/A; putative formula: NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339068", "EXTRACTSCAN": "17529", "SCANS": "17529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-e15f96fee8c4edad5395"}, "peaks": [[79.956703, 57.0], [79.957001, 98.0], [79.957397, 124.0], [79.957703, 95.0], [79.958, 55.0], [122.023201, 77.0], [122.023903, 173.0], [122.024498, 276.0], [122.0252, 298.0], [122.025803, 201.0], [122.026398, 104.0], [123.032997, 37.0], [134.059998, 48.0], [134.060699, 81.0], [134.061493, 99.0], [134.062195, 73.0], [134.062897, 42.0], [135.043594, 107.0], [135.044296, 214.0], [135.045105, 326.0], [135.045807, 316.0], [135.0466, 202.0], [135.047302, 95.0], [150.054398, 103.0], [150.055298, 185.0], [150.056107, 253.0], [150.057007, 210.0], [150.057907, 126.0], [150.058807, 48.0], [160.040497, 34.0], [163.025208, 50.0], [163.026093, 116.0], [163.0271, 188.0], [163.028107, 209.0], [163.029099, 144.0], [163.030106, 76.0], [165.039398, 43.0], [165.040405, 160.0], [165.041397, 463.0], [165.042404, 787.0], [165.043396, 999.0], [165.044403, 762.0], [165.045395, 443.0], [165.046402, 146.0], [165.047394, 42.0], [178.049194, 84.0], [178.0504, 139.0], [178.051498, 164.0], [178.052597, 118.0], [178.053696, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 67.989 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:2561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339069", "EXTRACTSCAN": "17530", "SCANS": "17530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-1930000000-c2621a497278aaa18ada"}, "peaks": [[86.028099, 135.0], [92.050903, 387.0], [116.050301, 779.0], [130.087799, 106.0], [140.062103, 98.0], [142.059494, 25.0], [142.068298, 433.0], [143.064499, 50.0], [144.076004, 174.0], [154.058594, 51.0], [156.070908, 130.0], [168.111603, 54.0], [169.088898, 108.0], [171.090103, 865.0], [215.082794, 999.0], [237.0625, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 98.0004 Da; putative annotation: N/A; putative formula: C4H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E4_NEG:scan:327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339070", "EXTRACTSCAN": "17531", "SCANS": "17531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vi-7960000000-515ac77eabdaf06366e0"}, "peaks": [[59.012501, 478.0], [71.012497, 627.0], [71.521004, 266.0], [75.007103, 185.0], [79.052399, 182.0], [85.028198, 289.0], [87.007599, 187.0], [115.002098, 613.0], [115.019699, 244.0], [118.085403, 147.0], [124.9869, 231.0], [125.487602, 179.0], [126.039497, 154.0], [129.018005, 216.0], [141.488403, 165.0], [157.157593, 178.0], [159.009293, 222.0], [163.740799, 172.0], [275.021912, 301.0], [275.059296, 999.0], [275.084015, 189.0], [275.125397, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 292.0878 Da; putative annotation: N/A; putative formula: C16H13N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:12222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339071", "EXTRACTSCAN": "17532", "SCANS": "17532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0023900100-e170d956af6ef4f408fb"}, "peaks": [[119.049896, 58.0], [157.012497, 67.0], [157.019897, 22.0], [273.158813, 118.0], [290.187012, 242.0], [316.169708, 443.0], [329.250092, 97.0], [436.223206, 999.0], [436.253113, 186.0], [437.206696, 112.0], [437.23111, 37.0], [728.397522, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 199.8628 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.919000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep1:scan:149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339072", "EXTRACTSCAN": "17533", "SCANS": "17533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-3519000000-a1f231c24b7884f63d21"}, "peaks": [[59.012402, 115.0], [69.9813, 19.0], [69.985001, 12.0], [71.012299, 96.0], [73.027901, 16.0], [80.963402, 11.0], [82.959396, 24.0], [85.027702, 13.0], [87.007202, 10.0], [89.023003, 215.0], [92.926498, 12.0], [94.923599, 19.0], [97.297699, 16.0], [101.023003, 117.0], [113.023201, 68.0], [119.033897, 77.0], [125.023102, 14.0], [131.033798, 12.0], [143.033798, 42.0], [144.868805, 58.0], [146.865494, 35.0], [149.044296, 15.0], [161.0448, 75.0], [166.980698, 12.0], [179.055298, 356.0], [179.071503, 11.0], [181.059494, 13.0], [189.013306, 15.0], [221.065994, 83.0], [227.002594, 53.0], [260.874298, 10.0], [268.971802, 17.0], [281.088104, 11.0], [319.053497, 999.0], [321.056488, 70.0], [341.013794, 22.0], [341.109497, 24.0], [361.019714, 39.0], [379.004303, 37.0], [379.028503, 55.0], [379.082703, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 392.1259 Da; putative annotation: N/A; putative formula: C23H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339073", "EXTRACTSCAN": "17534", "SCANS": "17534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-0950000000-5400ca87fbeb9998a7b7"}, "peaks": [[83.013802, 56.0], [89.003304, 13.0], [93.0345, 177.0], [97.029503, 50.0], [119.050201, 612.0], [119.055397, 17.0], [119.0578, 16.0], [121.029503, 66.0], [124.016602, 56.0], [138.032303, 26.0], [139.0401, 29.0], [145.029602, 30.0], [149.995895, 32.0], [152.011505, 100.0], [163.0401, 34.0], [164.011597, 17.0], [165.019394, 541.0], [165.027206, 12.0], [166.027206, 318.0], [173.501007, 12.0], [177.019302, 22.0], [178.027206, 29.0], [179.035095, 17.0], [181.050705, 997.0], [181.059692, 17.0], [181.065094, 18.0], [189.055695, 15.0], [193.050598, 155.0], [202.078796, 62.0], [202.095703, 15.0], [226.063705, 12.0], [254.058502, 19.0], [269.082092, 21.0], [285.076904, 739.0], [285.093689, 11.0], [287.092499, 999.0], [287.109589, 15.0], [287.121399, 11.0], [483.181396, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 84.991 Da; putative annotation: N/A; putative formula: CH-1N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "152.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A4_Hilic_neg:scan:8909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339074", "EXTRACTSCAN": "17535", "SCANS": "17535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9500000000-8febbc48e8c78c94b74a"}, "peaks": [[65.014999, 580.0], [65.997704, 250.0], [66.008698, 50.0], [67.0298, 999.0], [68.0121, 190.0], [68.021797, 76.0], [69.008698, 243.0], [71.020897, 26.0], [72.007004, 52.0], [80.011703, 83.0], [81.012901, 111.0], [81.043198, 166.0], [82.024902, 84.0], [82.033203, 56.0], [82.039803, 125.0], [83.022598, 168.0], [84.011597, 85.0], [85.037201, 57.0], [91.028397, 147.0], [95.026497, 330.0], [96.009003, 151.0], [97.042099, 197.0], [98.0233, 152.0], [106.040901, 143.0], [107.022697, 127.0], [110.0354, 258.0], [111.019501, 421.0], [122.034203, 306.0], [124.0065, 103.0], [124.018997, 103.0], [125.000298, 206.0], [125.034897, 413.0], [134.035706, 285.0], [135.024597, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 97.9759 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "638.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_2:scan:2041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339075", "EXTRACTSCAN": "17536", "SCANS": "17536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0002191000-59d0ebbf79419de98ad5"}, "peaks": [[134.047104, 16.0], [158.934494, 46.0], [272.958191, 38.0], [328.041901, 155.0], [331.931213, 25.0], [346.054199, 85.0], [408.001709, 18.0], [408.021606, 18.0], [426.031311, 38.0], [442.00351, 19.0], [463.967896, 49.0], [538.406921, 11.0], [540.054993, 999.0], [558.067322, 119.0], [558.085815, 22.0], [578.000916, 22.0], [638.015015, 87.0], [638.035828, 81.0], [638.079102, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_55:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339076", "EXTRACTSCAN": "17537", "SCANS": "17537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9400000000-ecd9374c541d41fb6baf"}, "peaks": [[57.034302, 236.0], [59.0135, 999.0], [69.034302, 334.0], [71.013702, 412.0], [72.992897, 466.0], [73.029198, 466.0], [73.921402, 227.0], [75.008499, 668.0], [76.7201, 207.0], [79.957298, 288.0], [80.964897, 449.0], [83.050301, 300.0], [85.029404, 474.0], [87.008499, 427.0], [88.3545, 203.0], [95.050102, 325.0], [97.029404, 293.0], [99.008499, 228.0], [109.065201, 286.0], [111.045097, 563.0], [121.065498, 218.0], [123.045197, 344.0], [125.060799, 385.0], [137.060394, 352.0], [139.076401, 359.0], [139.409607, 194.0], [149.059906, 250.0], [154.456802, 204.0], [205.525894, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 176.1207 Da; putative annotation: N/A; putative formula: C12H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_097:scan:3490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339077", "EXTRACTSCAN": "17538", "SCANS": "17538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9521000000-18a9f9346d8dfc086fb4"}, "peaks": [[57.033501, 552.0], [59.012798, 944.0], [71.012802, 261.0], [71.049301, 306.0], [72.992699, 343.0], [73.028198, 368.0], [83.049896, 253.0], [85.028999, 297.0], [85.064903, 236.0], [87.007599, 999.0], [97.029099, 201.0], [97.064499, 296.0], [99.044701, 323.0], [109.065002, 356.0], [111.043404, 366.0], [113.059998, 258.0], [123.081497, 259.0], [125.060097, 298.0], [131.705902, 204.0], [137.096802, 269.0], [149.094894, 217.0], [164.940903, 249.0], [177.125504, 359.0], [179.1427, 241.0], [193.123093, 290.0], [221.1548, 261.0], [247.167999, 464.0], [265.178589, 353.0], [277.827301, 219.0], [309.167114, 252.0], [353.166595, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 262.1436 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339078", "EXTRACTSCAN": "17539", "SCANS": "17539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgr-5292100000-160ac745c19daa49111f"}, "peaks": [[59.0145, 727.0], [71.014297, 563.0], [89.024902, 763.0], [101.025299, 440.0], [113.024597, 395.0], [214.505096, 382.0], [234.972595, 665.0], [250.9655, 999.0], [279.1409, 476.0], [292.979309, 600.0], [325.045685, 422.0], [334.980713, 433.0], [411.179199, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 196.0495 Da; putative annotation: N/A; putative formula: C9H4N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_87_Top10_posneg:scan:1505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339079", "EXTRACTSCAN": "17540", "SCANS": "17540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5910000000-779b2715a9f6e50a1b81"}, "peaks": [[59.013302, 64.0], [59.0135, 52.0], [71.013, 58.0], [71.013298, 107.0], [71.013496, 149.0], [71.013802, 125.0], [71.014099, 74.0], [72.992699, 70.0], [72.992996, 76.0], [72.993301, 52.0], [75.007698, 88.0], [75.008003, 231.0], [75.008301, 387.0], [75.008598, 473.0], [75.008904, 347.0], [75.009201, 193.0], [75.009499, 56.0], [85.028999, 61.0], [85.029297, 94.0], [85.029701, 91.0], [85.030098, 56.0], [87.008904, 54.0], [89.024002, 59.0], [89.024399, 79.0], [89.024803, 62.0], [101.024399, 49.0], [113.023697, 65.0], [113.0242, 99.0], [113.024803, 92.0], [113.025398, 57.0], [129.019104, 63.0], [129.019806, 61.0], [165.0383, 70.0], [165.039398, 135.0], [165.040405, 197.0], [165.041397, 174.0], [165.042404, 105.0], [195.046997, 100.0], [195.048203, 365.0], [195.0495, 692.0], [195.050797, 999.0], [195.052094, 887.0], [195.053406, 546.0], [195.054703, 234.0], [195.056, 70.0], [205.069, 75.0], [205.070297, 135.0], [205.071701, 183.0], [205.073105, 150.0], [205.074493, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 102.0678 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339080", "EXTRACTSCAN": "17541", "SCANS": "17541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h01-4930000000-681098c3ae1ea6bb5edd"}, "peaks": [[50.8769, 50.0], [56.808498, 56.0], [59.013401, 169.0], [65.502602, 67.0], [71.013702, 125.0], [72.406502, 59.0], [75.008698, 417.0], [79.957199, 108.0], [85.029503, 494.0], [89.024399, 94.0], [95.013496, 154.0], [96.960403, 91.0], [97.211403, 56.0], [99.0084, 116.0], [101.060799, 729.0], [103.003403, 122.0], [113.024498, 999.0], [127.454201, 62.0], [134.630005, 67.0], [135.045105, 100.0], [153.055893, 193.0], [175.024597, 109.0], [195.066193, 170.0], [197.028702, 100.0], [197.045502, 994.0], [197.083206, 125.0], [214.966003, 80.0], [235.419006, 67.0], [241.108795, 81.0], [259.118805, 125.0], [277.003113, 229.0], [277.038513, 194.0], [277.071899, 219.0], [277.130005, 551.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 741.541 Da; putative annotation: N/A; putative formula: C42H71N5O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "920.597000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:2395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339081", "EXTRACTSCAN": "17542", "SCANS": "17542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5840010090-3d24beed20f591b585e3"}, "peaks": [[71.012497, 165.0], [71.777702, 28.0], [85.028099, 27.0], [85.924896, 21.0], [87.007301, 35.0], [89.023102, 322.0], [101.023201, 234.0], [113.023399, 104.0], [119.033798, 109.0], [131.033905, 81.0], [143.034302, 54.0], [161.0448, 73.0], [179.055298, 254.0], [206.240005, 22.0], [221.066498, 313.0], [252.251205, 25.0], [271.227997, 31.0], [274.16449, 21.0], [284.492401, 27.0], [296.260712, 28.0], [375.578491, 30.0], [532.474304, 87.0], [550.485229, 78.0], [874.590576, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 310.2527 Da; putative annotation: N/A; putative formula: C20H30N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339082", "EXTRACTSCAN": "17543", "SCANS": "17543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r2i-5930300000-283f124c698844f91c25"}, "peaks": [[59.012501, 277.0], [66.534698, 44.0], [69.288696, 66.0], [71.012497, 326.0], [72.458702, 45.0], [73.028099, 49.0], [85.028297, 409.0], [89.022903, 316.0], [99.0075, 51.0], [101.0597, 826.0], [113.023201, 605.0], [113.059303, 54.0], [115.075302, 325.0], [125.060204, 84.0], [131.033798, 473.0], [143.070404, 287.0], [173.081406, 55.0], [198.665802, 48.0], [212.319504, 50.0], [225.185699, 737.0], [243.196899, 189.0], [270.248993, 48.0], [309.05249, 46.0], [357.229187, 228.0], [459.297089, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 186.053 Da; putative annotation: N/A; putative formula: C8H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339083", "EXTRACTSCAN": "17544", "SCANS": "17544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9301000000-86a27f9e2545c64cc19c"}, "peaks": [[57.0336, 205.0], [59.012798, 771.0], [69.033699, 164.0], [71.013, 757.0], [72.992104, 309.0], [73.028503, 434.0], [75.007797, 441.0], [76.701797, 108.0], [83.012802, 210.0], [85.028503, 861.0], [87.007896, 764.0], [89.023598, 293.0], [93.136703, 124.0], [96.959099, 999.0], [97.028397, 219.0], [99.007896, 361.0], [99.044197, 247.0], [101.023598, 523.0], [103.002899, 299.0], [111.007401, 149.0], [113.0233, 757.0], [115.0392, 180.0], [127.039497, 207.0], [129.018494, 207.0], [131.0345, 230.0], [141.018906, 205.0], [163.061401, 194.0], [193.071396, 200.0], [225.621796, 180.0], [227.238098, 115.0], [397.137085, 862.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 416.2041 Da; putative annotation: N/A; putative formula: C18H20N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:10500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339084", "EXTRACTSCAN": "17545", "SCANS": "17545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbj-5914000000-9906bb459f944cba7e58"}, "peaks": [[50.241402, 55.0], [59.0131, 443.0], [60.934601, 58.0], [64.816101, 65.0], [70.098999, 67.0], [71.013298, 668.0], [73.029099, 80.0], [80.724701, 64.0], [85.029198, 140.0], [89.024101, 487.0], [97.065598, 557.0], [101.0242, 383.0], [113.024597, 174.0], [115.0765, 93.0], [119.034698, 99.0], [125.024399, 94.0], [125.097, 359.0], [131.035202, 296.0], [143.035004, 81.0], [146.477295, 72.0], [159.066193, 999.0], [160.069504, 78.0], [160.791306, 72.0], [161.046005, 99.0], [165.018997, 107.0], [169.014801, 136.0], [180.042892, 240.0], [187.097198, 456.0], [195.065994, 567.0], [202.2603, 80.0], [210.053604, 74.0], [211.134293, 240.0], [225.077499, 111.0], [240.444397, 84.0], [253.093704, 104.0], [300.027405, 614.0], [300.999603, 105.0], [301.035889, 88.0], [306.683594, 69.0], [316.970886, 89.0], [324.100586, 137.0], [339.125214, 224.0], [355.176086, 360.0], [363.656586, 80.0], [395.155212, 202.0], [400.694305, 86.0], [433.485504, 79.0], [565.25, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 349.2352 Da; putative annotation: N/A; putative formula: C21H36NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:11361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339085", "EXTRACTSCAN": "17546", "SCANS": "17546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-8693300000-663a146a07f4267e6936"}, "peaks": [[54.139099, 140.0], [59.0131, 437.0], [63.835999, 119.0], [69.172302, 124.0], [69.721703, 123.0], [71.013298, 344.0], [71.848602, 113.0], [78.779503, 113.0], [85.028999, 164.0], [89.975502, 129.0], [101.0243, 264.0], [112.985497, 226.0], [113.235001, 124.0], [115.502403, 137.0], [121.029297, 233.0], [157.104202, 148.0], [169.014297, 285.0], [201.057098, 156.0], [202.063507, 260.0], [202.880997, 133.0], [213.873703, 134.0], [239.999695, 128.0], [251.608093, 133.0], [287.222809, 999.0], [300.997803, 204.0], [302.002686, 201.0], [332.252106, 218.0], [375.352386, 136.0], [418.165802, 199.0], [431.264893, 203.0], [449.276794, 403.0], [538.72821, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SEROTONIN (delta mass: 180.0732 Da; putative annotation: N/A; putative formula: C2H4N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C6:scan:90", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339086", "EXTRACTSCAN": "17547", "SCANS": "17547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-be7ad2325e50beddd411"}, "peaks": [[50.073101, 17.0], [59.0131, 74.0], [60.9865, 22.0], [66.6371, 18.0], [71.173897, 18.0], [72.992401, 30.0], [75.008202, 69.0], [85.029099, 39.0], [86.985901, 41.0], [89.0242, 30.0], [112.986, 28.0], [113.024696, 19.0], [119.034897, 25.0], [120.567299, 20.0], [129.0186, 22.0], [131.071198, 20.0], [135.232193, 20.0], [137.024399, 20.0], [150.471207, 20.0], [173.766296, 21.0], [175.097397, 999.0], [298.001404, 23.0], [302.962799, 21.0], [355.139587, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 227.0794 Da; putative annotation: N/A; putative formula: C10H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E10:scan:714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339087", "EXTRACTSCAN": "17548", "SCANS": "17548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-4901000000-b12b8d93c2d211d96e6b"}, "peaks": [[57.144402, 107.0], [59.013199, 263.0], [65.380501, 111.0], [71.013298, 378.0], [73.0289, 152.0], [81.926003, 118.0], [85.029099, 145.0], [91.498199, 139.0], [101.0242, 300.0], [113.024498, 222.0], [161.045502, 368.0], [168.042801, 999.0], [183.066696, 926.0], [196.201508, 136.0], [287.200409, 160.0], [345.193207, 155.0], [388.204315, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 278.1158 Da; putative annotation: N/A; putative formula: C8H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339088", "EXTRACTSCAN": "17549", "SCANS": "17549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8920100000-657e814cdc64fcbb8f4b"}, "peaks": [[57.0336, 271.0], [59.012798, 651.0], [71.012703, 406.0], [72.992203, 876.0], [73.028503, 788.0], [75.007797, 562.0], [83.012901, 268.0], [83.049301, 328.0], [85.028503, 408.0], [87.007896, 788.0], [87.044197, 238.0], [95.049202, 347.0], [97.028503, 561.0], [99.007896, 304.0], [99.044296, 342.0], [101.023201, 474.0], [107.0494, 269.0], [109.028503, 326.0], [111.044296, 329.0], [113.023201, 405.0], [115.038803, 352.0], [116.927399, 237.0], [123.044197, 391.0], [125.023598, 227.0], [125.0597, 290.0], [127.0392, 417.0], [129.018295, 205.0], [135.044205, 251.0], [137.059692, 462.0], [139.039505, 260.0], [149.060303, 268.0], [151.040207, 241.0], [153.055099, 317.0], [161.059494, 241.0], [165.054199, 206.0], [167.069901, 202.0], [175.076294, 280.0], [177.054794, 200.0], [179.071503, 205.0], [189.091599, 239.0], [191.070496, 376.0], [201.091202, 239.0], [203.070602, 214.0], [205.086807, 263.0], [219.119095, 509.0], [219.146103, 477.0], [257.118195, 205.0], [277.107788, 230.0], [303.162292, 198.0], [471.152893, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 607.18 Da; putative annotation: N/A; putative formula: C43H21N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "756.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339089", "EXTRACTSCAN": "17550", "SCANS": "17550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-5901100000-472f373454044fc6ceef"}, "peaks": [[57.703098, 356.0], [71.012703, 582.0], [85.028297, 333.0], [89.0233, 413.0], [90.7258, 315.0], [92.818802, 294.0], [93.943298, 271.0], [101.0233, 325.0], [107.040703, 283.0], [113.004402, 281.0], [113.023399, 624.0], [128.034393, 999.0], [131.033493, 514.0], [131.656693, 283.0], [175.955399, 312.0], [183.443893, 298.0], [185.055893, 316.0], [316.406097, 284.0], [336.368896, 326.0], [455.557587, 328.0], [493.627106, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 503.1654 Da; putative annotation: N/A; putative formula: C22H25N5O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "652.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339090", "EXTRACTSCAN": "17551", "SCANS": "17551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3937000000-e2842b465c1c550ee976"}, "peaks": [[58.764599, 73.0], [70.986, 60.0], [71.012802, 108.0], [73.028397, 163.0], [89.023499, 155.0], [101.0233, 289.0], [113.023499, 102.0], [128.034195, 346.0], [131.034103, 495.0], [156.806198, 72.0], [222.082001, 69.0], [245.065308, 88.0], [263.077209, 338.0], [335.100586, 150.0], [395.119202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 829.2591 Da; putative annotation: N/A; putative formula: C57H31N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "978.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339091", "EXTRACTSCAN": "17552", "SCANS": "17552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-5900000000-ce885a06731d99c2e4ba"}, "peaks": [[68.731903, 160.0], [71.012802, 259.0], [89.023399, 999.0], [101.023697, 408.0], [101.720299, 187.0], [104.183197, 195.0], [113.024002, 290.0], [128.034805, 232.0], [131.034103, 398.0], [131.070496, 188.0], [173.191895, 241.0], [203.764694, 221.0], [426.892609, 190.0], [946.197571, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 83.9831 Da; putative annotation: N/A; putative formula: C3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_06:scan:740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339092", "EXTRACTSCAN": "17553", "SCANS": "17553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07or-6900000000-af526e13b230991c16c1"}, "peaks": [[59.012199, 746.0], [71.0121, 598.0], [72.991501, 277.0], [73.027702, 28.0], [74.4282, 30.0], [79.574898, 23.0], [83.012001, 30.0], [85.027298, 26.0], [89.022697, 303.0], [99.006897, 254.0], [101.203499, 25.0], [111.007103, 44.0], [111.079697, 676.0], [112.986298, 377.0], [113.9245, 30.0], [115.001999, 59.0], [117.017601, 999.0], [124.986397, 61.0], [129.090195, 55.0], [136.861099, 145.0], [138.858307, 38.0], [142.996796, 184.0], [154.945602, 29.0], [173.008301, 51.0], [173.080307, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 59.969 Da; putative annotation: N/A; putative formula: CH2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_icMERS_12HRS_D_LIPID_014_NEG_24April17_Polaroid_HSST-T3-A923:scan:16340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339093", "EXTRACTSCAN": "17554", "SCANS": "17554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-09aae98c5bb182cfe562"}, "peaks": [[81.003502, 26.0], [100.114197, 22.0], [163.1436, 54.0], [168.130203, 26.0], [169.317307, 20.0], [188.007202, 35.0], [190.041306, 999.0], [204.885101, 107.0], [206.053101, 78.0], [208.034103, 49.0], [219.289993, 28.0], [231.121597, 54.0], [232.025497, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Ser (delta mass: 67.9832 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:6513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339094", "EXTRACTSCAN": "17555", "SCANS": "17555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9400000000-8951d685cb728e8ccf40"}, "peaks": [[68.994904, 71.0], [68.995201, 138.0], [68.995499, 205.0], [68.995697, 190.0], [68.996002, 116.0], [72.045303, 92.0], [74.023598, 96.0], [74.023903, 344.0], [74.0242, 673.0], [74.024498, 999.0], [74.024803, 927.0], [74.025101, 579.0], [74.025398, 257.0], [74.025703, 70.0], [83.0243, 81.0], [83.024597, 154.0], [83.025002, 218.0], [83.025299, 187.0], [83.025703, 113.0], [85.040802, 94.0], [87.055298, 98.0], [87.055702, 260.0], [87.056099, 436.0], [87.056503, 527.0], [87.0569, 387.0], [87.057297, 218.0], [87.057602, 68.0], [99.055397, 160.0], [99.055801, 286.0], [99.056297, 389.0], [99.056801, 318.0], [99.057198, 188.0], [99.057701, 71.0], [113.034698, 62.0], [113.035301, 103.0], [113.035896, 122.0], [113.0364, 89.0], [131.044495, 148.0], [131.045197, 304.0], [131.045898, 465.0], [131.0466, 446.0], [131.047302, 282.0], [131.048004, 130.0], [161.054398, 172.0], [161.055298, 409.0], [161.056305, 666.0], [161.057297, 737.0], [161.058197, 502.0], [161.059204, 259.0], [161.060196, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 352.2608 Da; putative annotation: N/A; putative formula: C21H36O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:12441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339095", "EXTRACTSCAN": "17556", "SCANS": "17556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9830100000-da870a99ccaf48c08dee"}, "peaks": [[50.029202, 66.0], [51.237202, 72.0], [59.013199, 522.0], [61.987701, 83.0], [65.146797, 74.0], [69.924004, 91.0], [71.013298, 848.0], [73.028999, 341.0], [73.417099, 71.0], [77.530098, 81.0], [78.615303, 87.0], [79.037399, 84.0], [83.013603, 90.0], [85.028999, 296.0], [86.569504, 83.0], [89.024101, 519.0], [91.009201, 87.0], [93.296501, 81.0], [101.0242, 999.0], [112.985703, 179.0], [113.024498, 611.0], [119.034698, 179.0], [143.438705, 85.0], [146.938904, 212.0], [151.783401, 82.0], [159.030197, 96.0], [161.045197, 431.0], [171.961395, 83.0], [186.889099, 83.0], [188.626205, 91.0], [193.945801, 85.0], [196.310699, 96.0], [203.747101, 117.0], [219.3535, 89.0], [253.092407, 108.0], [254.144394, 92.0], [275.200897, 131.0], [293.212097, 419.0], [294.215912, 257.0], [338.018005, 83.0], [343.426788, 103.0], [344.731995, 85.0], [389.167114, 78.0], [485.312408, 352.0], [487.326996, 164.0], [520.712891, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 118.0873 Da; putative annotation: N/A; putative formula: C3H10N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:3800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339096", "EXTRACTSCAN": "17557", "SCANS": "17557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvl-6980000000-e689e86e4f3b15690deb"}, "peaks": [[59.012402, 999.0], [60.0159, 164.0], [71.012604, 45.0], [75.007401, 232.0], [78.957603, 108.0], [78.975601, 102.0], [85.027802, 363.0], [87.007103, 63.0], [95.012299, 106.0], [96.9683, 69.0], [99.007103, 73.0], [103.0019, 76.0], [112.038696, 71.0], [113.022697, 963.0], [115.002296, 63.0], [116.927002, 166.0], [116.970596, 45.0], [117.017403, 74.0], [124.0056, 139.0], [128.033997, 113.0], [129.017395, 73.0], [129.054596, 63.0], [135.029205, 46.0], [145.096695, 131.0], [146.0233, 154.0], [153.014999, 47.0], [164.037994, 106.0], [164.070099, 185.0], [168.008698, 94.0], [172.953094, 79.0], [173.955704, 47.0], [175.022903, 274.0], [188.979095, 77.0], [207.966507, 56.0], [208.968094, 91.0], [210.907501, 97.0], [210.928207, 91.0], [210.973404, 95.0], [211.998199, 109.0], [225.085907, 67.0], [232.969299, 183.0], [232.995407, 74.0], [248.999603, 57.0], [249.122498, 367.0], [255.007401, 382.0], [275.102203, 304.0], [292.983185, 437.0], [293.110992, 316.0], [293.145996, 56.0], [293.208313, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 343.2721 Da; putative annotation: N/A; putative formula: C19H37NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098399_n:scan:1686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339097", "EXTRACTSCAN": "17558", "SCANS": "17558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-9411100000-c109f32b059494e4a492"}, "peaks": [[52.5783, 133.0], [59.012402, 407.0], [59.545399, 158.0], [64.278999, 145.0], [64.761803, 142.0], [68.6521, 141.0], [71.012497, 999.0], [71.015602, 202.0], [73.028, 161.0], [78.900299, 181.0], [85.028, 241.0], [89.022697, 273.0], [90.537598, 175.0], [91.899696, 291.0], [92.8433, 173.0], [99.007698, 178.0], [101.023201, 817.0], [113.023201, 401.0], [152.994202, 259.0], [161.044601, 559.0], [223.168701, 220.0], [228.764008, 176.0], [269.992096, 171.0], [314.271912, 296.0], [375.561615, 197.0], [430.928802, 175.0], [476.324707, 658.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Ethoxy-4-oxobut-2-enoic acid (delta mass: 44.0252 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:38_OS8_M_SAMPLE_Env_D2_Neg:scan:3516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339098", "EXTRACTSCAN": "17559", "SCANS": "17559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-51345d284ef1c44e9474"}, "peaks": [[71.048798, 15.0], [87.007301, 53.0], [87.043404, 21.0], [88.427101, 13.0], [99.043503, 148.0], [103.385399, 12.0], [115.038597, 999.0], [116.994598, 13.0], [125.023003, 250.0], [127.039497, 14.0], [143.033401, 38.0], [183.207901, 11.0], [186.980804, 16.0], [187.023895, 34.0], [187.096497, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INOSINE (delta mass: 187.0054 Da; putative annotation: N/A; putative formula: C5H5N3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339099", "EXTRACTSCAN": "17560", "SCANS": "17560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390400000-e5b39e46ad620a1fa2c4"}, "peaks": [[108.017899, 83.0], [114.0606, 28.0], [135.034302, 255.0], [267.082092, 999.0], [454.019714, 262.0], [454.045593, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 44.9483 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:CQ3-ESIneg_01_30841:scan:939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339100", "EXTRACTSCAN": "17561", "SCANS": "17561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9302000000-fb5c3970b93149dc2dcb"}, "peaks": [[71.0149, 252.0], [71.794998, 94.0], [73.984001, 207.0], [74.991203, 999.0], [75.0168, 71.0], [75.046997, 91.0], [77.241096, 113.0], [87.010101, 113.0], [89.023804, 724.0], [89.121101, 100.0], [95.953598, 996.0], [96.959801, 734.0], [98.956596, 194.0], [101.0252, 530.0], [113.026497, 97.0], [113.259399, 84.0], [119.034599, 126.0], [120.035797, 71.0], [143.861206, 65.0], [156.907196, 123.0], [160.913406, 71.0], [161.4758, 71.0], [163.036697, 181.0], [179.057297, 191.0], [180.468994, 175.0], [201.064499, 133.0], [341.113007, 572.0], [341.308685, 230.0], [341.844086, 71.0], [341.99411, 81.0], [342.110809, 139.0], [386.065887, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 36.9138 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "146.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_Val_0_TP7_1:scan:5274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339101", "EXTRACTSCAN": "17562", "SCANS": "17562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9700000000-aec390773a3fad2d9dcb"}, "peaks": [[66.191002, 293.0], [87.925301, 992.0], [89.412102, 282.0], [93.9282, 295.0], [94.039902, 272.0], [95.579002, 260.0], [100.5326, 295.0], [102.9487, 999.0], [104.296097, 263.0], [105.6054, 271.0], [110.025703, 264.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 448.1738 Da; putative annotation: N/A; putative formula: C26H29N2OPS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:6934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339102", "EXTRACTSCAN": "17563", "SCANS": "17563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0230390000-1e3146ad0834e890ae5c"}, "peaks": [[173.544006, 289.0], [200.164993, 36.0], [274.890503, 50.0], [289.070496, 343.0], [451.125092, 145.0], [465.175598, 218.0], [487.650604, 39.0], [571.232483, 94.0], [599.21228, 999.0], [600.213074, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 53.9439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA1_C18neg:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339103", "EXTRACTSCAN": "17564", "SCANS": "17564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-6900000000-ecd4aba6882bf8ad1bcc"}, "peaks": [[57.033298, 34.0], [59.012501, 274.0], [61.9869, 26.0], [71.012398, 139.0], [72.9916, 34.0], [74.023201, 14.0], [75.007301, 96.0], [78.957703, 39.0], [81.033096, 22.0], [83.012398, 28.0], [85.028, 306.0], [87.007202, 89.0], [89.023003, 192.0], [92.926498, 68.0], [93.032997, 16.0], [94.028397, 272.0], [94.9235, 41.0], [95.012604, 37.0], [96.0075, 20.0], [96.958702, 164.0], [96.9683, 25.0], [97.028099, 42.0], [99.007401, 78.0], [101.023102, 56.0], [103.002197, 23.0], [103.021004, 19.0], [112.986801, 16.0], [113.015602, 15.0], [113.023102, 196.0], [113.034203, 29.0], [115.002296, 148.0], [117.017899, 44.0], [119.033501, 18.0], [124.006104, 32.0], [127.038696, 19.0], [129.018097, 33.0], [131.033905, 98.0], [132.028397, 20.0], [135.029007, 15.0], [143.044296, 16.0], [161.044601, 221.0], [163.042694, 14.0], [175.024002, 282.0], [176.027206, 22.0], [179.055298, 522.0], [180.059296, 36.0], [191.055298, 999.0], [192.058701, 75.0], [195.050293, 26.0], [243.018005, 48.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 15.9765 Da; putative annotation: N/A; putative formula: O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:2131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339104", "EXTRACTSCAN": "17565", "SCANS": "17565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-6daba7180fabcaca97da"}, "peaks": [[54.5839, 31.0], [82.995201, 109.0], [96.959, 35.0], [97.010597, 170.0], [106.990196, 35.0], [109.009903, 41.0], [116.994301, 34.0], [119.012703, 103.0], [121.716499, 29.0], [125.005798, 363.0], [125.023003, 37.0], [139.002899, 83.0], [141.0457, 31.0], [141.091293, 68.0], [141.867599, 55.0], [151.0392, 999.0], [153.001099, 155.0], [157.031906, 48.0], [184.877106, 76.0], [185.027603, 137.0], [185.081497, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 17.9853 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_22:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339105", "EXTRACTSCAN": "17566", "SCANS": "17566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-9a0e8176964969db476a"}, "peaks": [[88.940002, 48.0], [96.039703, 12.0], [97.037102, 16.0], [99.820702, 47.0], [102.137802, 21.0], [112.979202, 48.0], [115.123199, 165.0], [115.876198, 10.0], [124.977699, 308.0], [126.875397, 60.0], [129.962601, 11.0], [141.054901, 124.0], [141.872498, 32.0], [142.915207, 381.0], [151.065399, 27.0], [157.062897, 55.0], [158.9758, 21.0], [159.972504, 62.0], [169.044601, 999.0], [187.099503, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 237.11 Da; putative annotation: N/A; putative formula: C13H20NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339106", "EXTRACTSCAN": "17567", "SCANS": "17567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1192500000-c6aa4275b6783e326fd6"}, "peaks": [[55.019001, 12.0], [59.014, 11.0], [65.105301, 11.0], [73.029701, 59.0], [77.897301, 11.0], [80.917099, 12.0], [87.008904, 18.0], [95.050903, 12.0], [97.029602, 13.0], [99.0448, 14.0], [101.023903, 13.0], [111.045197, 12.0], [111.632599, 11.0], [113.0606, 15.0], [115.040199, 14.0], [126.904602, 14.0], [127.040298, 20.0], [152.318893, 16.0], [152.406998, 13.0], [152.420502, 12.0], [169.145203, 11.0], [189.129303, 12.0], [202.078705, 999.0], [203.082108, 137.0], [259.134613, 14.0], [275.129211, 21.0], [275.164795, 16.0], [276.779999, 12.0], [287.129913, 18.0], [287.164886, 19.0], [303.157806, 12.0], [319.15509, 20.0], [319.192688, 24.0], [331.156311, 28.0], [336.386108, 14.0], [363.145691, 21.0], [363.178894, 48.0], [363.212189, 20.0], [393.155212, 11.0], [393.192688, 16.0], [395.179504, 11.0], [395.209686, 57.0], [403.177887, 23.0], [407.172211, 41.0], [407.206696, 18.0], [421.183594, 16.0], [439.127686, 13.0], [439.160889, 115.0], [439.199493, 326.0], [439.232697, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 319.152 Da; putative annotation: N/A; putative formula: C18H26NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339107", "EXTRACTSCAN": "17568", "SCANS": "17568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090240000-e42918e690f5ae1ca881"}, "peaks": [[59.013901, 20.0], [63.385201, 12.0], [65.310303, 13.0], [73.029602, 39.0], [78.959099, 12.0], [80.965401, 14.0], [95.5382, 13.0], [104.9841, 11.0], [112.985497, 14.0], [126.905098, 23.0], [152.356903, 17.0], [160.813705, 12.0], [167.477493, 13.0], [173.225006, 12.0], [181.087601, 14.0], [202.069, 11.0], [202.078796, 999.0], [203.081894, 140.0], [263.465607, 13.0], [306.879395, 11.0], [357.206604, 13.0], [383.222107, 13.0], [392.338409, 13.0], [401.233185, 22.0], [413.196686, 16.0], [433.225098, 15.0], [445.187714, 22.0], [445.223297, 45.0], [477.212311, 33.0], [477.248993, 49.0], [477.286591, 20.0], [483.203003, 16.0], [489.174713, 16.0], [489.213013, 41.0], [521.161804, 35.0], [521.200317, 141.0], [521.239075, 287.0], [521.285522, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 68.0259 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339108", "EXTRACTSCAN": "17569", "SCANS": "17569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9221000000-b2adc3762b7f0834dfba"}, "peaks": [[54.2911, 175.0], [57.366001, 190.0], [59.0126, 999.0], [69.033096, 214.0], [71.012398, 293.0], [71.226799, 359.0], [85.028, 355.0], [87.007401, 491.0], [89.022797, 274.0], [90.340797, 192.0], [93.167999, 178.0], [101.023102, 397.0], [137.764008, 202.0], [156.153107, 224.0], [165.736298, 210.0], [241.639801, 197.0], [245.036606, 210.0], [249.791, 204.0], [269.033691, 206.0], [299.718414, 237.0], [305.088196, 619.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 284.0168 Da; putative annotation: N/A; putative formula: C11H8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:10539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339109", "EXTRACTSCAN": "17570", "SCANS": "17570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2793000000-dd851a14ce0d79caa437"}, "peaks": [[51.252602, 38.0], [57.8769, 36.0], [59.013199, 49.0], [60.621601, 38.0], [63.589199, 46.0], [65.246399, 57.0], [83.049797, 135.0], [89.024101, 56.0], [101.651604, 44.0], [104.880997, 45.0], [107.0606, 40.0], [107.754097, 43.0], [120.439201, 42.0], [121.029404, 317.0], [128.102295, 42.0], [132.043198, 48.0], [133.714493, 53.0], [135.044907, 104.0], [144.495407, 47.0], [147.045105, 92.0], [147.853195, 46.0], [158.574493, 51.0], [168.373306, 61.0], [169.014099, 56.0], [171.102493, 62.0], [178.060806, 49.0], [179.197998, 47.0], [205.086899, 167.0], [206.0905, 50.0], [242.250702, 51.0], [284.033386, 139.0], [285.040192, 999.0], [286.044189, 192.0], [300.998596, 58.0], [301.982697, 51.0], [327.122803, 227.0], [327.217987, 159.0], [343.591888, 50.0], [349.105804, 99.0], [522.074219, 48.0], [525.570679, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 74.0008 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339110", "EXTRACTSCAN": "17571", "SCANS": "17571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0900000000-923779df70041388dc2d"}, "peaks": [[84.044701, 184.0], [90.027702, 64.0], [108.045097, 70.0], [110.020401, 53.0], [110.038399, 105.0], [124.0392, 75.0], [126.018204, 188.0], [126.057297, 56.0], [134.056198, 116.0], [138.017593, 59.0], [140.037399, 198.0], [140.073303, 40.0], [142.056396, 120.0], [152.033798, 83.0], [168.069107, 999.0], [180.065903, 495.0], [212.0578, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 48.023 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-1_neg:scan:6997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339111", "EXTRACTSCAN": "17572", "SCANS": "17572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0928000000-018f2b3b50163ed4daca"}, "peaks": [[93.036598, 14.0], [105.035004, 11.0], [121.030098, 90.0], [122.037201, 46.0], [123.046303, 16.0], [132.023697, 12.0], [133.028702, 26.0], [135.044495, 21.0], [136.052399, 129.0], [137.061798, 12.0], [149.023697, 148.0], [149.059998, 14.0], [149.559402, 10.0], [150.032501, 375.0], [151.037598, 26.0], [164.047607, 43.0], [165.055405, 196.0], [180.041901, 24.0], [181.053604, 13.0], [195.066101, 210.0], [223.079697, 13.0], [240.084106, 16.0], [241.090103, 27.0], [251.0746, 19.0], [253.091293, 15.0], [254.105606, 14.0], [256.079987, 11.0], [268.082794, 12.0], [269.076508, 19.0], [275.104187, 17.0], [283.098389, 173.0], [284.106293, 83.0], [299.09671, 20.0], [311.092987, 205.0], [325.111206, 24.0], [328.090698, 11.0], [343.11969, 999.0], [391.144409, 92.0], [391.19519, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 262.0267 Da; putative annotation: N/A; putative formula: C16H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_11_HILICneg:scan:14276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339112", "EXTRACTSCAN": "17573", "SCANS": "17573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-7660092000-1eaa258a8cb722916239"}, "peaks": [[56.817101, 95.0], [59.014, 270.0], [67.921097, 94.0], [71.014, 137.0], [83.014397, 112.0], [89.024696, 266.0], [101.025002, 275.0], [113.024902, 164.0], [143.037201, 159.0], [150.762695, 110.0], [161.046906, 121.0], [212.176498, 97.0], [221.066406, 474.0], [279.026794, 232.0], [545.174194, 999.0], [559.468994, 107.0], [600.249878, 108.0], [603.133606, 194.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 233.9615 Da; putative annotation: N/A; putative formula: C2H6N2O7S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201909_SW_5190_neg:scan:3434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339113", "EXTRACTSCAN": "17574", "SCANS": "17574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9f-7913000000-9303eb90493d38ffc855"}, "peaks": [[50.645901, 54.0], [53.560001, 54.0], [59.013401, 385.0], [61.890999, 57.0], [71.013603, 188.0], [72.992798, 85.0], [73.029198, 159.0], [79.957199, 94.0], [80.964897, 122.0], [85.029404, 127.0], [87.008698, 759.0], [89.0243, 72.0], [96.566101, 63.0], [96.960098, 104.0], [97.029404, 151.0], [101.024399, 903.0], [109.823196, 62.0], [111.0448, 75.0], [113.024498, 175.0], [115.040001, 66.0], [125.024399, 170.0], [131.034698, 91.0], [133.722198, 60.0], [137.061005, 68.0], [143.034897, 999.0], [161.045105, 73.0], [174.640106, 77.0], [179.034897, 95.0], [179.070801, 62.0], [207.648193, 141.0], [207.658401, 110.0], [255.4534, 56.0], [261.16391, 60.0], [272.209412, 56.0], [283.852203, 60.0], [289.145691, 93.0], [302.580292, 62.0], [307.155792, 76.0], [349.165802, 68.0], [351.14389, 79.0], [359.029388, 281.0], [372.811096, 65.0], [395.007294, 99.0], [395.079987, 82.0], [395.11319, 100.0], [395.135498, 198.0], [395.167908, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 180.1515 Da; putative annotation: N/A; putative formula: C12H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:3394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339114", "EXTRACTSCAN": "17575", "SCANS": "17575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir4-3953000000-0286fd17d31adc9d1a4d"}, "peaks": [[71.014099, 250.0], [71.050697, 22.0], [73.029701, 95.0], [81.035004, 20.0], [83.014099, 15.0], [83.050499, 88.0], [85.030098, 138.0], [85.066498, 20.0], [87.0457, 28.0], [89.025101, 64.0], [95.051003, 86.0], [97.030403, 81.0], [97.066803, 78.0], [99.009598, 19.0], [99.046097, 13.0], [101.025398, 393.0], [106.043503, 28.0], [109.0672, 22.0], [113.025803, 27.0], [115.041298, 21.0], [115.077301, 17.0], [123.082497, 29.0], [125.097702, 21.0], [127.040398, 13.0], [131.0354, 20.0], [135.082001, 156.0], [153.091904, 25.0], [157.0858, 16.0], [161.044907, 19.0], [163.060196, 999.0], [163.111496, 16.0], [171.101196, 589.0], [191.142807, 13.0], [201.112, 139.0], [209.117294, 74.0], [211.132904, 53.0], [216.7565, 13.0], [229.144302, 124.0], [237.149506, 207.0], [245.190994, 58.0], [248.609894, 13.0], [249.149094, 107.0], [267.160004, 21.0], [285.171692, 22.0], [289.181305, 116.0], [297.134613, 646.0], [307.192108, 16.0], [325.202087, 147.0], [343.171204, 30.0], [343.212891, 728.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1239.2719 Da; putative annotation: N/A; putative formula: C47H60N11O19P3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1547.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SFG-WM_n:scan:4085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339115", "EXTRACTSCAN": "17576", "SCANS": "17576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7980000000-56b0125263390d670a62"}, "peaks": [[81.033401, 18.0], [83.013, 105.0], [85.028198, 32.0], [87.007797, 859.0], [87.013397, 19.0], [88.011398, 55.0], [89.011902, 17.0], [89.023499, 120.0], [95.012703, 24.0], [96.044403, 16.0], [97.028503, 17.0], [98.059898, 28.0], [100.039299, 55.0], [101.023499, 136.0], [108.044403, 24.0], [109.028099, 31.0], [112.039597, 60.0], [113.023499, 137.0], [114.055099, 18.0], [115.002701, 24.0], [119.034401, 60.0], [125.023499, 17.0], [126.055099, 100.0], [136.039093, 15.0], [138.055405, 52.0], [139.038696, 15.0], [140.070099, 18.0], [142.050095, 149.0], [143.034393, 80.0], [143.053406, 23.0], [150.054794, 33.0], [154.050095, 255.0], [155.053802, 44.0], [161.044601, 33.0], [166.049698, 22.0], [168.065903, 57.0], [170.0448, 53.0], [179.054794, 36.0], [184.060699, 17.0], [194.045197, 22.0], [202.071701, 21.0], [272.076599, 18.0], [290.087708, 999.0], [291.091095, 321.0], [292.092804, 86.0], [305.0289, 22.0], [364.125214, 24.0], [564.537415, 22.0], [565.531921, 24.0], [566.538391, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 169.9971 Da; putative annotation: N/A; putative formula: C6H6N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_B1-B12_NEG:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339116", "EXTRACTSCAN": "17577", "SCANS": "17577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9110000000-0df1b9cec985175cb7ba"}, "peaks": [[56.659, 11.0], [67.0401, 10.0], [78.9561, 21.0], [78.958603, 503.0], [96.965797, 56.0], [96.969101, 999.0], [107.069702, 10.0], [132.105301, 10.0], [138.979401, 98.0], [173.520004, 42.0], [186.866394, 16.0], [197.178497, 11.0], [199.001801, 24.0], [241.012695, 71.0], [259.021515, 279.0], [321.016602, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 132.0788 Da; putative annotation: N/A; putative formula: C6H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_E1:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339117", "EXTRACTSCAN": "17578", "SCANS": "17578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-30da3ffab08f33cbe0de"}, "peaks": [[51.568802, 30.0], [59.0131, 152.0], [63.636101, 40.0], [64.8386, 38.0], [71.013298, 67.0], [71.761002, 38.0], [72.846199, 36.0], [81.889297, 38.0], [82.839798, 44.0], [85.065498, 88.0], [89.0242, 186.0], [96.820396, 38.0], [96.985603, 47.0], [100.362, 42.0], [101.023903, 78.0], [112.985703, 67.0], [113.024399, 82.0], [131.034698, 62.0], [131.071396, 999.0], [131.0811, 38.0], [144.471298, 45.0], [164.016602, 56.0], [179.056702, 69.0], [181.218201, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1002.5046 Da; putative annotation: N/A; putative formula: C63H66N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1163.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339118", "EXTRACTSCAN": "17579", "SCANS": "17579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000001-27763c73c1cebf72a815"}, "peaks": [[83.012901, 47.0], [85.028397, 194.0], [87.007599, 31.0], [89.023399, 358.0], [95.012802, 74.0], [97.028297, 42.0], [99.007896, 26.0], [101.023399, 420.0], [101.031097, 16.0], [101.497299, 16.0], [113.023399, 617.0], [119.034103, 45.0], [124.015602, 94.0], [125.023598, 97.0], [131.033905, 78.0], [142.026398, 22.0], [143.034195, 97.0], [149.044693, 76.0], [161.0448, 999.0], [167.0345, 14.0], [179.055099, 52.0], [287.077606, 16.0], [303.135498, 21.0], [323.098785, 59.0], [439.32309, 15.0], [495.314087, 11.0], [553.35437, 29.0], [565.351196, 33.0], [583.365479, 16.0], [619.382385, 10.0], [745.411926, 15.0], [751.431213, 94.0], [763.428223, 48.0], [781.433777, 11.0], [793.436707, 10.0], [895.472717, 80.0], [907.477722, 12.0], [913.481628, 337.0], [955.486328, 59.0], [1057.5271, 67.0], [1075.529663, 75.0], [1117.554565, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339119", "EXTRACTSCAN": "17580", "SCANS": "17580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000000000-5b415bd3478c9d8b9337"}, "peaks": [[57.031799, 13.0], [57.034302, 214.0], [68.995598, 14.0], [70.598099, 34.0], [71.013802, 364.0], [94.9114, 14.0], [94.917, 217.0], [99.045097, 999.0], [138.8703, 56.0], [138.906998, 64.0], [154.947006, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 72.0183 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_II_MSMS:scan:497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339120", "EXTRACTSCAN": "17581", "SCANS": "17581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0940000000-f262ebede52ee2bfc859"}, "peaks": [[57.329601, 13.0], [65.637604, 13.0], [69.117798, 15.0], [71.013603, 20.0], [74.294502, 14.0], [76.850601, 13.0], [82.0298, 19.0], [90.220497, 36.0], [93.980904, 17.0], [93.984398, 16.0], [107.391602, 15.0], [110.025597, 23.0], [116.929398, 24.0], [117.020203, 30.0], [118.735901, 16.0], [121.030701, 16.0], [123.885498, 13.0], [123.891602, 23.0], [125.036598, 40.0], [127.052399, 24.0], [128.035904, 296.0], [128.153595, 12.0], [135.083893, 13.0], [137.406998, 13.0], [137.441101, 14.0], [138.790604, 15.0], [141.0681, 18.0], [144.508804, 17.0], [151.089096, 24.0], [153.031799, 26.0], [153.067993, 26.0], [154.052307, 15.0], [167.046997, 999.0], [169.099792, 58.0], [170.083893, 50.0], [179.048004, 18.0], [185.058395, 53.0], [195.079605, 58.0], [197.047501, 33.0], [197.057495, 206.0], [199.073303, 71.0], [206.000305, 14.0], [213.066101, 20.0], [213.089203, 113.0], [213.955597, 18.0], [220.847, 34.0], [221.056396, 37.0], [228.948898, 20.0], [239.068405, 239.0], [257.079193, 713.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 129.0797 Da; putative annotation: N/A; putative formula: C6H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:1358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339121", "EXTRACTSCAN": "17582", "SCANS": "17582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-0690000000-add989dd342c9c014e35"}, "peaks": [[91.055099, 43.0], [92.039803, 13.0], [101.071999, 230.0], [113.071999, 103.0], [147.045197, 177.0], [164.071701, 882.0], [205.135193, 14.0], [225.074493, 23.0], [249.124496, 999.0], [275.140289, 54.0], [293.150909, 832.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 147.0318 Da; putative annotation: N/A; putative formula: C8H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088218:01003-099-1:scan:1313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339122", "EXTRACTSCAN": "17583", "SCANS": "17583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0900000000-c242c4d7c35dcd75edbd"}, "peaks": [[92.048798, 23.0], [120.0439, 24.0], [147.043793, 67.0], [149.070694, 999.0], [159.054993, 55.0], [161.070801, 21.0], [177.065796, 339.0], [178.086197, 233.0], [189.066696, 18.0], [222.091599, 12.0], [250.087006, 18.0], [281.128601, 28.0], [289.181793, 25.0], [297.124207, 11.0], [325.118988, 48.0], [325.185486, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 166.0996 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339123", "EXTRACTSCAN": "17584", "SCANS": "17584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9400000000-cf9e702fd885f549cf54"}, "peaks": [[51.189201, 132.0], [59.012402, 696.0], [63.8526, 159.0], [69.237801, 157.0], [71.012398, 491.0], [72.9916, 358.0], [73.124001, 147.0], [75.007202, 286.0], [76.588799, 146.0], [76.733299, 144.0], [79.956001, 226.0], [85.028099, 999.0], [87.007698, 236.0], [89.022903, 269.0], [89.096397, 156.0], [93.107201, 181.0], [95.012199, 228.0], [99.007103, 267.0], [103.002403, 215.0], [113.022903, 910.0], [139.021393, 208.0], [139.111694, 162.0], [183.102005, 745.0], [190.252808, 154.0], [193.034698, 158.0], [328.444489, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 114.0687 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339124", "EXTRACTSCAN": "17585", "SCANS": "17585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9850000000-0c467ab19052f4fe9da7"}, "peaks": [[59.017601, 999.0], [59.0299, 162.0], [71.013702, 356.0], [73.030403, 241.0], [85.030899, 195.0], [89.023399, 133.0], [89.0317, 199.0], [101.025299, 601.0], [125.061897, 315.0], [137.063507, 82.0], [151.074997, 346.0], [161.049393, 849.0], [205.124207, 504.0], [251.113007, 781.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 164.0642 Da; putative annotation: N/A; putative formula: C4H13N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339125", "EXTRACTSCAN": "17586", "SCANS": "17586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-5c97897f5ebbcd4f2d5f"}, "peaks": [[59.016998, 118.0], [71.016701, 81.0], [73.031197, 90.0], [87.010696, 134.0], [89.024696, 298.0], [95.014999, 56.0], [99.055397, 38.0], [101.028099, 38.0], [113.025101, 112.0], [117.053001, 41.0], [119.032303, 188.0], [145.048996, 150.0], [163.060898, 999.0], [164.042603, 49.0], [164.077896, 25.0], [179.051895, 192.0], [180.068298, 103.0], [181.055893, 103.0], [221.068695, 255.0], [222.069702, 29.0], [223.071198, 157.0], [341.108795, 106.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 628.2011 Da; putative annotation: N/A; putative formula: C21H36N6O14S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC29:scan:426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339126", "EXTRACTSCAN": "17587", "SCANS": "17587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-5920101200-e33d4baad5f9000dfb3c"}, "peaks": [[59.012299, 125.0], [61.3022, 23.0], [68.487801, 21.0], [71.012299, 306.0], [73.027901, 403.0], [75.565598, 23.0], [83.012299, 259.0], [85.027901, 37.0], [86.227798, 23.0], [87.007698, 35.0], [87.5168, 28.0], [87.697098, 32.0], [89.023003, 159.0], [91.907799, 34.0], [96.704102, 23.0], [97.028099, 264.0], [101.023003, 756.0], [103.038696, 109.0], [113.023003, 249.0], [115.038803, 59.0], [119.033798, 141.0], [125.023804, 106.0], [131.033798, 131.0], [143.0336, 193.0], [145.049606, 453.0], [161.044693, 877.0], [179.055603, 107.0], [205.071304, 343.0], [221.067307, 125.0], [223.082794, 44.0], [244.348602, 27.0], [265.093903, 382.0], [309.119812, 58.0], [351.130798, 57.0], [385.136292, 61.0], [471.172089, 572.0], [513.183228, 60.0], [529.114197, 31.0], [531.190125, 45.0], [591.216919, 142.0], [633.22229, 340.0], [675.237915, 29.0], [750.344482, 33.0], [789.24707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 148.0524 Da; putative annotation: N/A; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:1131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339127", "EXTRACTSCAN": "17588", "SCANS": "17588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0901000000-9ea62c796c1cb37790b8"}, "peaks": [[61.053398, 12.0], [69.007202, 12.0], [71.013397, 53.0], [85.008301, 11.0], [93.0345, 11.0], [103.095001, 11.0], [118.029999, 153.0], [127.9328, 11.0], [132.045807, 14.0], [134.061295, 158.0], [141.071198, 32.0], [162.056198, 999.0], [243.860504, 12.0], [266.118713, 131.0], [310.108887, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 240.2107 Da; putative annotation: N/A; putative formula: C14H29N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:1807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339128", "EXTRACTSCAN": "17589", "SCANS": "17589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9800200000-a5b590af4424d0ef875a"}, "peaks": [[50.3368, 199.0], [59.0144, 413.0], [60.1115, 226.0], [71.014198, 999.0], [73.0299, 283.0], [85.029404, 237.0], [89.025101, 355.0], [101.025002, 810.0], [113.025398, 486.0], [158.223907, 225.0], [161.046295, 696.0], [195.103607, 204.0], [196.958298, 258.0], [235.334305, 199.0], [401.044006, 280.0], [401.257599, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 838.4714 Da; putative annotation: N/A; putative formula: C42H58N14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.517000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:7_1_clavu_M_SAMPLE_OE_5-Media_7_A7_Neg:scan:3280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339129", "EXTRACTSCAN": "17590", "SCANS": "17590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000001-361b91088dedb08b23fb"}, "peaks": [[71.012299, 722.0], [71.165497, 261.0], [75.0075, 437.0], [77.459198, 242.0], [82.317596, 258.0], [85.028099, 999.0], [87.007301, 442.0], [89.023003, 567.0], [90.073196, 236.0], [98.826103, 302.0], [99.007301, 676.0], [101.022903, 725.0], [112.886703, 233.0], [113.022697, 653.0], [115.038597, 261.0], [131.033905, 714.0], [143.033493, 385.0], [148.630096, 266.0], [251.462097, 232.0], [292.694, 279.0], [741.616028, 310.0], [941.512573, 778.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 181.0743 Da; putative annotation: N/A; putative formula: C9H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_3_of_4_MeOHExt__Run33:scan:3489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339130", "EXTRACTSCAN": "17591", "SCANS": "17591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-c97b1f4bc147b2e6f7da"}, "peaks": [[59.012402, 55.0], [61.9869, 15.0], [68.2976, 11.0], [71.012497, 78.0], [84.736397, 10.0], [89.022903, 218.0], [92.363503, 11.0], [101.023102, 80.0], [113.022598, 46.0], [119.033699, 112.0], [143.034103, 14.0], [149.0439, 17.0], [161.044296, 22.0], [163.039398, 19.0], [179.055099, 116.0], [180.065796, 999.0], [181.068893, 24.0], [210.122101, 11.0], [212.887497, 13.0], [216.962494, 11.0], [218.4552, 11.0], [256.510803, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 19.977 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "145.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:QC6:scan:3904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339131", "EXTRACTSCAN": "17592", "SCANS": "17592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ums-5900000000-ebf248bad2a36b5ff777"}, "peaks": [[71.012199, 913.0], [73.027901, 226.0], [83.048302, 280.0], [87.007004, 393.0], [87.923698, 634.0], [90.198799, 176.0], [92.192101, 277.0], [99.043297, 318.0], [99.079803, 254.0], [101.022797, 999.0], [101.059196, 366.0], [101.070602, 249.0], [103.9188, 423.0], [104.926598, 342.0], [115.0019, 342.0], [125.033203, 206.0], [127.038101, 203.0], [127.049896, 531.0], [128.034302, 391.0], [145.012604, 265.0], [145.048904, 701.0], [145.060699, 582.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-4-454-3-S_IR02__074:scan:5808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339132", "EXTRACTSCAN": "17593", "SCANS": "17593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4j-5900000000-b73fa93da180ebd362d0"}, "peaks": [[55.5448, 30.0], [70.028397, 133.0], [72.0075, 33.0], [74.019501, 45.0], [74.0233, 627.0], [76.690804, 35.0], [84.043999, 237.0], [98.0233, 128.0], [104.027, 62.0], [104.033798, 999.0], [116.033897, 539.0], [133.093506, 39.0], [146.044693, 561.0], [176.013107, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 424.1135 Da; putative annotation: N/A; putative formula: C16H25O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339133", "EXTRACTSCAN": "17594", "SCANS": "17594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4910428000-fb8145503156752492cf"}, "peaks": [[59.013199, 85.0], [69.033997, 42.0], [71.013397, 101.0], [72.9925, 15.0], [89.019096, 18.0], [89.0242, 236.0], [94.004601, 11.0], [101.024399, 163.0], [113.0243, 82.0], [119.034897, 123.0], [121.029503, 33.0], [131.035202, 18.0], [143.034607, 27.0], [149.0457, 13.0], [161.045593, 42.0], [163.060898, 17.0], [179.056107, 217.0], [179.070999, 20.0], [181.071701, 320.0], [191.034607, 12.0], [197.081696, 20.0], [223.061401, 164.0], [303.109802, 16.0], [335.098999, 18.0], [347.732697, 11.0], [403.124603, 522.0], [405.140015, 77.0], [560.107788, 11.0], [567.193115, 305.0], [603.169678, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 616.3623 Da; putative annotation: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid; putative formula: C35H52O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339134", "EXTRACTSCAN": "17595", "SCANS": "17595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-9614000000-52c98a13697a811b73db"}, "peaks": [[59.012798, 999.0], [71.013, 430.0], [83.013, 231.0], [83.049004, 211.0], [85.028297, 450.0], [89.0233, 349.0], [96.959, 336.0], [101.023399, 871.0], [113.023903, 501.0], [139.412201, 177.0], [161.044998, 543.0], [201.1577, 171.0], [202.182495, 198.0], [284.468689, 224.0], [303.162201, 823.0], [307.699493, 207.0], [329.706787, 222.0], [385.309113, 297.0], [721.682495, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 428.1686 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C20H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096895_n:scan:898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339135", "EXTRACTSCAN": "17596", "SCANS": "17596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9423040000-ad026d5943b163fdbfdd"}, "peaks": [[59.012501, 529.0], [60.277302, 72.0], [61.259602, 83.0], [62.874802, 79.0], [66.1175, 71.0], [70.515099, 77.0], [71.012398, 347.0], [72.991699, 136.0], [74.939201, 87.0], [85.028099, 87.0], [89.023102, 396.0], [109.066498, 72.0], [113.286301, 84.0], [121.236298, 82.0], [134.871307, 80.0], [139.039597, 89.0], [145.860901, 77.0], [147.002594, 87.0], [151.038803, 167.0], [161.835007, 88.0], [197.0457, 95.0], [215.827194, 92.0], [219.103195, 136.0], [264.658112, 85.0], [289.071106, 104.0], [291.124512, 217.0], [308.127686, 207.0], [323.150085, 144.0], [349.131409, 227.0], [367.140198, 265.0], [499.181, 156.0], [517.1922, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 132.0421 Da; putative annotation: Arabinose - 30.0 eV; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:1304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339136", "EXTRACTSCAN": "17597", "SCANS": "17597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-3924000000-ef96075300ded0c159be"}, "peaks": [[55.261398, 64.0], [58.643799, 66.0], [59.012901, 129.0], [61.6054, 66.0], [62.734299, 57.0], [69.914299, 54.0], [71.012901, 89.0], [72.992203, 163.0], [75.132401, 71.0], [83.339996, 65.0], [85.028397, 138.0], [89.023499, 211.0], [101.023499, 160.0], [102.536697, 58.0], [103.0028, 66.0], [111.0438, 74.0], [113.023399, 724.0], [114.399597, 59.0], [123.944603, 61.0], [131.033905, 121.0], [145.013397, 328.0], [152.044403, 63.0], [172.604797, 66.0], [175.024094, 187.0], [182.3069, 56.0], [185.0383, 75.0], [186.086899, 66.0], [193.034805, 624.0], [206.959305, 205.0], [217.035507, 141.0], [247.045807, 141.0], [265.056213, 405.0], [303.504089, 280.0], [324.985413, 110.0], [325.035309, 89.0], [325.077301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-4-methylquinolin-2-ol (delta mass: 79.958 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:1466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339137", "EXTRACTSCAN": "17598", "SCANS": "17598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0920000000-8c28163bfca60d38d6dd"}, "peaks": [[79.956902, 64.0], [79.957603, 73.0], [79.958298, 50.0], [95.050201, 48.0], [95.051102, 41.0], [96.959297, 43.0], [96.960197, 59.0], [96.961098, 50.0], [132.044998, 60.0], [132.046494, 59.0], [145.076004, 50.0], [145.077606, 58.0], [145.0793, 41.0], [172.063797, 52.0], [172.065903, 52.0], [173.065308, 115.0], [173.067505, 377.0], [173.069595, 701.0], [173.071793, 999.0], [173.073898, 875.0], [173.076096, 534.0], [173.078293, 220.0], [173.080399, 61.0], [191.139008, 104.0], [191.141495, 196.0], [191.143997, 281.0], [191.1465, 249.0], [191.149002, 152.0], [191.151505, 63.0], [205.122192, 42.0], [205.125, 43.0], [253.021805, 67.0], [253.025604, 114.0], [253.029404, 145.0], [253.033203, 110.0], [253.037094, 63.0], [253.063705, 42.0], [253.140198, 51.0], [253.143997, 73.0], [253.147903, 68.0], [253.151703, 42.0], [253.174606, 77.0], [253.178406, 126.0], [253.182205, 145.0], [253.186096, 102.0], [253.189896, 55.0], [253.212799, 58.0], [253.216599, 79.0], [253.220398, 71.0], [253.224304, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Carnosine - 40.0 eV (delta mass: 84.0205 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_16_st2a_FR_0h_5ul_ddms2:scan:2056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339138", "EXTRACTSCAN": "17599", "SCANS": "17599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9401000000-3b86e2ff2cbfcf3066b8"}, "peaks": [[55.018002, 18.0], [56.9795, 24.0], [57.0336, 14.0], [58.005001, 16.0], [59.012798, 999.0], [61.9874, 16.0], [71.012802, 499.0], [71.049202, 45.0], [72.992203, 23.0], [73.028503, 39.0], [76.565201, 11.0], [83.012901, 23.0], [85.010803, 36.0], [85.028503, 108.0], [87.055397, 11.0], [89.023499, 415.0], [95.013, 32.0], [98.206703, 10.0], [101.023499, 321.0], [103.0214, 84.0], [113.023598, 215.0], [119.034203, 224.0], [119.7752, 11.0], [129.000793, 32.0], [131.034195, 23.0], [135.935303, 10.0], [143.034103, 25.0], [146.081604, 132.0], [146.960403, 13.0], [149.0448, 12.0], [150.953094, 14.0], [161.045105, 35.0], [178.976898, 12.0], [179.055496, 21.0], [186.467804, 10.0], [217.1194, 57.0], [218.472702, 11.0], [220.344101, 20.0], [246.0383, 28.0], [255.935898, 11.0], [263.40741, 12.0], [291.818115, 11.0], [309.065002, 55.0], [309.120087, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 191.1282 Da; putative annotation: N/A; putative formula: C8H13N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339139", "EXTRACTSCAN": "17600", "SCANS": "17600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-d47cae7ebc6cc67f176a"}, "peaks": [[59.0135, 265.0], [71.013496, 166.0], [72.992897, 201.0], [75.0084, 96.0], [78.833702, 83.0], [85.029404, 482.0], [85.281403, 95.0], [86.032799, 145.0], [89.0242, 129.0], [95.013603, 142.0], [97.017799, 110.0], [99.008797, 117.0], [101.910301, 92.0], [103.003403, 99.0], [113.024399, 999.0], [114.027702, 654.0], [115.028801, 454.0], [116.031799, 167.0], [141.213303, 88.0], [148.394897, 109.0], [151.019196, 96.0], [159.117798, 188.0], [159.660904, 86.0], [160.121307, 414.0], [161.124802, 103.0], [176.028, 129.0], [192.052399, 101.0], [193.0345, 208.0], [194.038696, 133.0], [195.039993, 484.0], [196.043701, 305.0], [211.597107, 88.0], [329.122314, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 424.3557 Da; putative annotation: N/A; putative formula: C27H52O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:2372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339140", "EXTRACTSCAN": "17601", "SCANS": "17601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9550220000-f518f52883472fe5ec0c"}, "peaks": [[50.649799, 33.0], [53.097, 38.0], [57.544998, 41.0], [59.012501, 999.0], [67.0336, 40.0], [67.547997, 301.0], [71.012398, 417.0], [73.028099, 525.0], [83.012497, 415.0], [85.027901, 79.0], [89.023003, 98.0], [96.158302, 39.0], [97.871696, 37.0], [101.023102, 710.0], [103.038696, 93.0], [113.023201, 84.0], [119.033401, 48.0], [127.038803, 299.0], [145.049698, 218.0], [163.059692, 46.0], [197.153793, 439.0], [205.071106, 68.0], [211.169296, 60.0], [215.164307, 384.0], [220.652206, 40.0], [225.185501, 293.0], [239.164902, 50.0], [239.201004, 83.0], [243.196396, 573.0], [249.186203, 39.0], [257.176086, 114.0], [285.206787, 194.0], [361.221405, 157.0], [383.169006, 39.0], [389.256012, 51.0], [403.233398, 480.0], [431.264496, 248.0], [503.494507, 41.0], [503.570007, 39.0], [569.408325, 111.0], [587.416626, 644.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neochlorogenic acid (delta mass: 146.0375 Da; putative annotation: N/A; putative formula: C2H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339141", "EXTRACTSCAN": "17602", "SCANS": "17602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f96-0905000000-5b23a77c2604283c909f"}, "peaks": [[70.139801, 20.0], [83.575302, 21.0], [85.971802, 21.0], [93.033203, 29.0], [97.006104, 35.0], [135.0439, 96.0], [145.028397, 44.0], [161.023499, 115.0], [163.038895, 212.0], [173.044495, 184.0], [179.033905, 502.0], [191.055298, 999.0], [210.756897, 18.0], [220.395096, 18.0], [311.055786, 31.0], [319.0849, 22.0], [335.074097, 23.0], [337.09259, 446.0], [339.049896, 25.0], [353.087585, 656.0], [499.119385, 109.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 610.3145 Da; putative annotation: N/A; putative formula: C30H43N8O4P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339142", "EXTRACTSCAN": "17603", "SCANS": "17603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2920000000-41ead680731a04be43e8"}, "peaks": [[59.012501, 89.0], [71.012497, 152.0], [72.684303, 12.0], [73.028099, 220.0], [81.033203, 22.0], [83.012604, 87.0], [89.023003, 46.0], [95.012802, 16.0], [97.028198, 159.0], [101.023102, 999.0], [103.038597, 64.0], [113.023102, 51.0], [115.038696, 62.0], [116.705803, 11.0], [119.033501, 24.0], [125.022903, 26.0], [131.033798, 28.0], [143.033707, 228.0], [161.044495, 943.0], [161.787201, 12.0], [163.060104, 271.0], [205.070908, 132.0], [247.082108, 406.0], [265.093109, 124.0], [325.114105, 172.0], [371.119904, 41.0], [571.426514, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(4-Aminophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (delta mass: 79.9856 Da; putative annotation: N/A; putative formula: C3N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2575:scan:174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339143", "EXTRACTSCAN": "17604", "SCANS": "17604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-0290000000-889d1233a93ff1657e10"}, "peaks": [[133.027298, 205.0], [149.0056, 58.0], [171.048004, 93.0], [175.040405, 47.0], [183.011398, 160.0], [190.024902, 196.0], [201.056198, 34.0], [205.049301, 830.0], [205.067398, 34.0], [205.076904, 102.0], [242.044495, 37.0], [253.051498, 678.0], [254.056305, 151.0], [285.007294, 200.0], [285.037506, 999.0], [285.056, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 248.0898 Da; putative annotation: N/A; putative formula: C10H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339144", "EXTRACTSCAN": "17605", "SCANS": "17605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9410100000-504575bf057b9fc3b29b"}, "peaks": [[50.3652, 76.0], [59.012798, 310.0], [69.033501, 145.0], [71.012703, 410.0], [72.991898, 319.0], [73.028397, 321.0], [75.007698, 283.0], [81.033401, 265.0], [83.012604, 104.0], [84.020599, 93.0], [85.028297, 385.0], [87.007698, 999.0], [89.023102, 167.0], [95.417297, 108.0], [96.959396, 113.0], [97.028297, 252.0], [99.007797, 142.0], [99.043999, 119.0], [101.023201, 342.0], [109.027702, 85.0], [111.044098, 82.0], [111.124298, 82.0], [113.023399, 332.0], [115.038803, 109.0], [127.039001, 178.0], [129.0186, 219.0], [130.895905, 86.0], [131.033905, 106.0], [151.039307, 98.0], [160.842896, 110.0], [163.060104, 319.0], [209.152802, 82.0], [223.563904, 190.0], [247.080994, 359.0], [411.151886, 681.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 29.0621 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:QC2p:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339145", "EXTRACTSCAN": "17606", "SCANS": "17606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-8900000000-0efdf8c211061e4ad7d0"}, "peaks": [[56.713402, 56.0], [59.012501, 400.0], [66.163597, 70.0], [70.889198, 71.0], [71.012497, 142.0], [74.0233, 140.0], [75.007301, 999.0], [85.028198, 94.0], [85.478996, 72.0], [87.007401, 407.0], [89.023201, 174.0], [96.968102, 337.0], [99.007599, 114.0], [99.198997, 63.0], [105.017799, 665.0], [111.007401, 87.0], [119.513702, 69.0], [129.018097, 854.0], [130.991592, 342.0], [147.029099, 318.0], [149.821793, 79.0], [156.730804, 70.0], [159.029205, 291.0], [176.938507, 76.0], [177.039993, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 44.032 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S3_W1:scan:2399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339146", "EXTRACTSCAN": "17607", "SCANS": "17607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0529000000-a1440dfec7076bbb5e39"}, "peaks": [[59.013199, 73.0], [73.042503, 41.0], [87.058601, 45.0], [116.073799, 129.0], [128.033707, 243.0], [129.038406, 81.0], [155.083496, 89.0], [181.091705, 128.0], [186.1297, 130.0], [187.104294, 98.0], [200.141998, 253.0], [210.001602, 138.0], [301.151794, 249.0], [331.162506, 999.0], [375.189301, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 528.1703 Da; putative annotation: N/A; putative formula: C31H29O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339147", "EXTRACTSCAN": "17608", "SCANS": "17608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-3930000000-bf9d8b2ba623d254fe31"}, "peaks": [[71.012901, 442.0], [73.028603, 458.0], [89.023499, 311.0], [97.028503, 284.0], [101.023598, 792.0], [113.023804, 411.0], [128.034698, 354.0], [131.776703, 169.0], [135.071701, 157.0], [143.035004, 232.0], [160.741806, 164.0], [161.0448, 999.0], [179.055603, 403.0], [186.093307, 187.0], [203.055405, 414.0], [204.131699, 191.0], [221.066696, 464.0], [221.413803, 303.0], [231.409897, 175.0], [300.612091, 196.0], [313.569092, 184.0], [425.131592, 261.0], [545.179688, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 246.0179 Da; putative annotation: N/A; putative formula: C13H2N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:3165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339148", "EXTRACTSCAN": "17609", "SCANS": "17609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0309-9525000000-befa6a0f1ef8f3d20e37"}, "peaks": [[50.083302, 186.0], [56.732899, 202.0], [59.012798, 288.0], [60.733799, 270.0], [61.987499, 230.0], [71.012802, 441.0], [89.023697, 516.0], [110.805199, 231.0], [113.022797, 343.0], [128.033997, 330.0], [131.033905, 259.0], [164.118896, 204.0], [213.469894, 220.0], [223.837906, 272.0], [319.046906, 999.0], [395.158691, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 964.9881 Da; putative annotation: N/A; putative formula: C67H128O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1278.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_GA12_01_8209:scan:336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339149", "EXTRACTSCAN": "17610", "SCANS": "17610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0159000000-b44ff368586968fd0257"}, "peaks": [[117.073196, 12.0], [163.076096, 36.0], [173.058701, 32.0], [173.098404, 20.0], [177.055298, 11.0], [189.056396, 32.0], [191.070099, 29.0], [201.093201, 70.0], [202.095993, 12.0], [204.077393, 13.0], [213.129593, 19.0], [214.098694, 13.0], [217.087402, 19.0], [241.124298, 49.0], [251.145004, 11.0], [252.079895, 30.0], [267.098907, 14.0], [267.136993, 10.0], [269.156311, 86.0], [279.106415, 14.0], [280.111786, 77.0], [285.114288, 26.0], [285.149109, 20.0], [293.117615, 10.0], [295.134308, 216.0], [296.140015, 18.0], [313.145386, 999.0], [314.149902, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1569.8292 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1748.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339150", "EXTRACTSCAN": "17611", "SCANS": "17611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02br-2900000001-aa44d520fd4ea87298fb"}, "peaks": [[71.014503, 160.0], [83.013397, 67.0], [85.030701, 289.0], [87.009003, 119.0], [89.0243, 770.0], [99.044502, 310.0], [101.023598, 460.0], [105.506302, 50.0], [112.017097, 61.0], [113.024696, 735.0], [114.026604, 92.0], [116.661797, 45.0], [119.0354, 751.0], [125.027, 65.0], [132.030502, 69.0], [139.002701, 414.0], [143.034805, 122.0], [144.040497, 54.0], [144.9832, 63.0], [149.048798, 121.0], [161.044296, 397.0], [163.058502, 130.0], [179.057205, 273.0], [191.051193, 48.0], [205.075699, 52.0], [223.059006, 37.0], [319.069702, 88.0], [345.99939, 56.0], [376.9841, 51.0], [522.135315, 46.0], [697.02832, 56.0], [763.460571, 47.0], [769.419617, 114.0], [770.44751, 38.0], [806.437073, 41.0], [905.513489, 47.0], [949.428589, 131.0], [949.477478, 251.0], [950.495789, 79.0], [970.151306, 148.0], [1127.723999, 46.0], [1129.093506, 59.0], [1129.54248, 999.0], [1130.540771, 568.0], [1131.518311, 155.0], [1131.661377, 48.0], [1132.391602, 39.0], [1132.52771, 38.0], [1235.616089, 99.0], [1236.621338, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 40.0346 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:2552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339151", "EXTRACTSCAN": "17612", "SCANS": "17612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9100000000-3bb9b2428da7e803d349"}, "peaks": [[57.034, 259.0], [57.034199, 263.0], [69.033997, 227.0], [69.034302, 304.0], [69.034599, 241.0], [71.012901, 295.0], [71.013199, 593.0], [71.013496, 903.0], [71.013802, 869.0], [71.014099, 549.0], [71.014297, 249.0], [72.992302, 250.0], [72.992599, 435.0], [72.992897, 574.0], [72.993202, 450.0], [72.9935, 260.0], [79.956703, 359.0], [79.9571, 565.0], [79.957397, 599.0], [79.957703, 401.0], [80.964203, 285.0], [80.9646, 613.0], [80.964897, 967.0], [80.965302, 999.0], [80.965599, 650.0], [80.966003, 314.0], [81.034103, 204.0], [81.034401, 311.0], [81.034798, 295.0], [85.0289, 308.0], [85.029297, 490.0], [85.029701, 526.0], [85.029999, 350.0], [96.959503, 272.0], [96.9599, 390.0], [96.960403, 338.0], [97.029198, 288.0], [97.029602, 294.0], [99.044701, 285.0], [99.045197, 364.0], [99.0457, 278.0], [113.023399, 210.0], [113.024002, 346.0], [113.024597, 395.0], [113.025101, 272.0], [143.034195, 267.0], [143.035004, 360.0], [143.035797, 297.0], [233.066299, 273.0], [233.067993, 246.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 582.4459 Da; putative annotation: N/A; putative formula: C30H58N6O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.497000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_Blank02:scan:32660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339152", "EXTRACTSCAN": "17613", "SCANS": "17613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0210010900-618bf1574de60c7d0d11"}, "peaks": [[151.038193, 999.0], [234.080597, 457.0], [417.203094, 338.0], [513.347229, 548.0], [705.497375, 328.0], [705.497375, 886.0], [705.50592, 124.0], [706.489502, 516.0], [706.502075, 408.0], [706.506409, 124.0], [751.417603, 666.0], [751.44812, 193.0], [751.452515, 247.0], [751.500427, 548.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 111.9981 Da; putative annotation: N/A; putative formula: C5H4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:2989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339153", "EXTRACTSCAN": "17614", "SCANS": "17614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5109000000-fa166824ed9fbfc161da"}, "peaks": [[78.959099, 280.0], [96.963898, 414.0], [128.035797, 238.0], [362.042206, 200.0], [362.058289, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 290.0494 Da; putative annotation: N/A; putative formula: C18H11O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_C:scan:2875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339154", "EXTRACTSCAN": "17615", "SCANS": "17615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-8900000000-9f9f7ee2c4eb6b8bd30c"}, "peaks": [[54.238701, 31.0], [59.012402, 999.0], [65.261803, 36.0], [66.003304, 31.0], [71.012497, 88.0], [72.9916, 222.0], [81.770302, 33.0], [84.296898, 34.0], [85.028099, 94.0], [89.023102, 79.0], [94.524498, 33.0], [101.023102, 79.0], [103.002502, 148.0], [113.022903, 435.0], [119.015701, 224.0], [131.033707, 76.0], [159.192307, 35.0], [163.271194, 39.0], [166.621094, 45.0], [193.035004, 670.0], [284.705597, 42.0], [313.276093, 56.0], [386.224213, 54.0], [394.193512, 44.0], [429.267487, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 1018.3275 Da; putative annotation: N/A; putative formula: C70H46N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1359.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339155", "EXTRACTSCAN": "17616", "SCANS": "17616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fna-7923020110-2bbed449c11841949235"}, "peaks": [[71.014099, 480.0], [72.408997, 194.0], [77.865097, 186.0], [82.620697, 175.0], [85.030403, 177.0], [89.024902, 570.0], [94.315903, 174.0], [97.463303, 211.0], [100.041702, 163.0], [101.024902, 674.0], [113.025398, 658.0], [131.035904, 261.0], [136.3974, 164.0], [143.035995, 186.0], [160.420593, 160.0], [161.046204, 356.0], [179.0569, 818.0], [221.0672, 865.0], [341.107788, 229.0], [383.12149, 988.0], [383.177002, 191.0], [545.173523, 999.0], [707.22937, 659.0], [869.271118, 661.0], [1019.075195, 184.0], [1031.336426, 467.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 225.0787 Da; putative annotation: N/A; putative formula: C14H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339156", "EXTRACTSCAN": "17617", "SCANS": "17617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-1609000000-cb2bd9b16b3ee2aeb90e"}, "peaks": [[75.0084, 91.0], [79.153198, 53.0], [89.023598, 203.0], [101.023697, 76.0], [110.1576, 72.0], [110.189499, 58.0], [113.023102, 93.0], [123.308998, 60.0], [147.416306, 55.0], [151.039902, 140.0], [165.054398, 260.0], [166.058304, 106.0], [167.060394, 79.0], [173.545898, 654.0], [179.054703, 177.0], [181.049698, 87.0], [251.960403, 67.0], [259.060303, 104.0], [269.515411, 57.0], [300.027893, 73.0], [323.090088, 168.0], [338.113892, 84.0], [339.0867, 532.0], [354.110107, 279.0], [369.132904, 999.0], [370.134399, 81.0], [371.125305, 108.0], [387.144012, 532.0], [524.088074, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 361.1629 Da; putative annotation: N/A; putative formula: C20H28NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "720.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_RG9_01_3012:scan:299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339157", "EXTRACTSCAN": "17618", "SCANS": "17618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0329000000-b79b80f169069db2cb4c"}, "peaks": [[122.038803, 20.0], [122.413696, 17.0], [122.444099, 16.0], [122.665703, 12.0], [135.042099, 29.0], [136.0242, 17.0], [137.026505, 168.0], [143.904007, 11.0], [147.041, 15.0], [148.050201, 47.0], [151.040604, 194.0], [152.041, 11.0], [161.061707, 28.0], [163.070007, 18.0], [163.1064, 17.0], [164.046997, 46.0], [165.048004, 26.0], [175.132401, 13.0], [176.055099, 18.0], [177.018799, 16.0], [178.024597, 29.0], [193.041306, 21.0], [204.072693, 13.0], [205.063507, 17.0], [206.094696, 61.0], [207.103195, 306.0], [210.005905, 18.0], [219.105499, 17.0], [220.065796, 29.0], [221.114594, 13.0], [324.079315, 19.0], [327.117706, 24.0], [328.124207, 31.0], [342.109711, 66.0], [343.111694, 47.0], [357.134491, 159.0], [358.137299, 219.0], [358.778687, 15.0], [359.148102, 999.0], [360.152313, 229.0], [361.006897, 13.0], [361.156494, 24.0], [362.179413, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 313.9748 Da; putative annotation: N/A; putative formula: C13H14O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339158", "EXTRACTSCAN": "17619", "SCANS": "17619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1920000000-3a95c07898cb7e043859"}, "peaks": [[59.796501, 45.0], [61.7258, 50.0], [63.150902, 50.0], [72.992996, 127.0], [85.029503, 84.0], [101.008499, 54.0], [103.003799, 77.0], [113.0242, 573.0], [118.613297, 64.0], [124.2537, 58.0], [131.035095, 93.0], [138.795807, 53.0], [171.044403, 348.0], [175.024307, 138.0], [193.035202, 999.0], [207.022903, 131.0], [233.001404, 385.0], [251.013199, 80.0], [287.118103, 78.0], [405.210785, 65.0], [420.291687, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:7153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339159", "EXTRACTSCAN": "17620", "SCANS": "17620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07d0-0920000000-c4704e544208bfdb9ecc"}, "peaks": [[93.033897, 163.0], [117.0354, 367.0], [117.957901, 245.0], [135.042801, 131.0], [156.055206, 494.0], [156.060806, 529.0], [157.064804, 212.0], [167.046494, 219.0], [169.060593, 294.0], [183.031799, 229.0], [183.047607, 229.0], [184.055405, 958.0], [185.059204, 999.0], [213.050507, 825.0], [243.058395, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 406.163 Da; putative annotation: N/A; putative formula: C21H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:4417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339160", "EXTRACTSCAN": "17621", "SCANS": "17621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9700000000-1ae13f9944ccf3003ff4"}, "peaks": [[59.012798, 783.0], [69.228699, 199.0], [71.012802, 310.0], [86.069801, 201.0], [89.023399, 999.0], [89.242699, 229.0], [101.023499, 479.0], [119.034203, 355.0], [126.832901, 222.0], [134.261597, 217.0], [175.720596, 182.0], [179.055496, 435.0], [193.833298, 228.0], [494.981995, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 692.3771 Da; putative annotation: N/A; putative formula: C35H44N14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.449000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:4024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339161", "EXTRACTSCAN": "17622", "SCANS": "17622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-6910000000-911ea310d91717c3bc08"}, "peaks": [[56.501301, 38.0], [56.7826, 35.0], [59.012199, 999.0], [63.183399, 34.0], [71.012398, 182.0], [73.027901, 234.0], [75.885597, 37.0], [77.311699, 35.0], [85.028099, 138.0], [87.007401, 81.0], [88.103996, 37.0], [89.023003, 264.0], [89.365196, 39.0], [101.023003, 584.0], [103.038597, 275.0], [112.984398, 167.0], [115.038803, 136.0], [119.033401, 138.0], [125.023399, 125.0], [127.038902, 156.0], [131.033401, 81.0], [133.263397, 40.0], [143.033401, 250.0], [145.049393, 161.0], [163.060196, 743.0], [205.070999, 478.0], [381.473907, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 170.035 Da; putative annotation: N/A; putative formula: C5H7N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12b-B-CC:scan:1680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339162", "EXTRACTSCAN": "17623", "SCANS": "17623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9516000000-8abac1082ca25bff59be"}, "peaks": [[51.9109, 87.0], [52.606098, 93.0], [55.852402, 100.0], [59.012402, 149.0], [71.012299, 213.0], [87.007401, 120.0], [89.022903, 549.0], [92.107903, 371.0], [92.113098, 114.0], [101.023003, 144.0], [113.023399, 167.0], [119.0336, 131.0], [142.874603, 130.0], [157.860703, 137.0], [179.055298, 335.0], [213.3246, 131.0], [279.190887, 118.0], [313.114807, 999.0], [349.087708, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 586.1756 Da; putative annotation: N/A; putative formula: C29H30N8S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200509_neg_1:scan:564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339163", "EXTRACTSCAN": "17624", "SCANS": "17624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-2981000000-8cc2ad482338e8984674"}, "peaks": [[80.320702, 32.0], [89.022903, 246.0], [95.012703, 56.0], [97.027901, 246.0], [101.022903, 449.0], [109.868103, 38.0], [113.023102, 83.0], [115.038101, 73.0], [118.522102, 39.0], [119.033401, 126.0], [125.022598, 92.0], [131.034195, 35.0], [143.0336, 422.0], [157.058701, 37.0], [161.044098, 238.0], [179.054596, 422.0], [199.097397, 44.0], [203.055099, 674.0], [221.065903, 999.0], [245.066803, 120.0], [247.050095, 34.0], [263.077209, 42.0], [305.089111, 48.0], [323.099213, 314.0], [383.120911, 66.0], [424.3479, 43.0], [441.423004, 49.0], [461.451996, 46.0], [476.693787, 42.0], [726.259888, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 476.2244 Da; putative annotation: N/A; putative formula: C19H28N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:10828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339164", "EXTRACTSCAN": "17625", "SCANS": "17625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-8900000000-a6d5c2c0ad2857becf9d"}, "peaks": [[59.013401, 669.0], [59.806, 146.0], [61.178902, 158.0], [65.530403, 193.0], [67.0606, 137.0], [71.013496, 806.0], [71.176003, 148.0], [72.609802, 168.0], [76.308296, 165.0], [80.458199, 154.0], [81.908897, 186.0], [85.029297, 263.0], [85.241898, 168.0], [89.0243, 424.0], [91.914001, 375.0], [101.0243, 999.0], [102.027496, 183.0], [105.011497, 169.0], [108.823402, 169.0], [112.985901, 214.0], [113.024696, 436.0], [113.075104, 186.0], [119.035301, 240.0], [123.604401, 189.0], [131.035095, 260.0], [145.673904, 187.0], [153.631805, 181.0], [154.789398, 189.0], [161.046005, 540.0], [172.678207, 217.0], [219.937607, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 160.3078 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S091:scan:30425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339165", "EXTRACTSCAN": "17626", "SCANS": "17626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0109000000-e078830384d3ba170777"}, "peaks": [[170.0103, 200.0], [183.016907, 52.0], [325.185089, 999.0], [326.184601, 208.0], [327.176605, 139.0], [481.239685, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 209.1782 Da; putative annotation: N/A; putative formula: C13H23NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D013d-14_20190519071051:scan:1300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339166", "EXTRACTSCAN": "17627", "SCANS": "17627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-4900000000-63c330098df1224754bc"}, "peaks": [[59.012501, 342.0], [70.875702, 119.0], [71.012299, 168.0], [72.991699, 418.0], [83.614799, 122.0], [89.424599, 136.0], [101.023399, 147.0], [103.002403, 141.0], [109.3004, 153.0], [113.023102, 610.0], [135.412399, 127.0], [153.519897, 117.0], [178.979507, 115.0], [183.973602, 132.0], [193.034607, 999.0], [282.510406, 140.0], [294.083893, 142.0], [304.246796, 132.0], [323.924011, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 174.0345 Da; putative annotation: N/A; putative formula: C9H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.40.HWS1_neg:scan:2863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339167", "EXTRACTSCAN": "17628", "SCANS": "17628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-216bf50b864e6efbd619"}, "peaks": [[81.0354, 18.0], [83.051498, 10.0], [85.029602, 133.0], [89.0401, 23.0], [93.035301, 28.0], [101.0252, 16.0], [111.008598, 18.0], [111.043404, 15.0], [117.034698, 93.0], [119.050598, 22.0], [129.019608, 88.0], [134.037506, 532.0], [135.040802, 38.0], [136.042801, 11.0], [138.0327, 17.0], [145.030502, 13.0], [149.060501, 22.0], [167.035095, 69.0], [173.045303, 19.0], [191.057297, 30.0], [193.051193, 999.0], [194.054199, 116.0], [195.055496, 12.0], [205.036606, 41.0], [223.046402, 101.0], [224.050598, 16.0], [271.094299, 10.0], [319.08139, 11.0], [329.089905, 22.0], [367.104492, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 186.1054 Da; putative annotation: N/A; putative formula: C6H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S13_neg_2:scan:1263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339168", "EXTRACTSCAN": "17629", "SCANS": "17629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8901200000-53e50ec5775f613eca6a"}, "peaks": [[57.033699, 255.0], [59.012901, 616.0], [71.012901, 225.0], [72.992302, 474.0], [73.028603, 363.0], [75.007797, 207.0], [78.917999, 251.0], [80.916, 175.0], [80.964302, 286.0], [83.0494, 218.0], [85.028297, 433.0], [87.007599, 591.0], [87.044296, 179.0], [95.0495, 216.0], [96.959297, 263.0], [97.028603, 208.0], [99.044296, 303.0], [101.023697, 185.0], [109.065201, 201.0], [111.044098, 430.0], [113.023697, 214.0], [115.039398, 211.0], [121.065002, 218.0], [123.044502, 242.0], [125.059898, 324.0], [126.904404, 250.0], [127.0392, 220.0], [135.044205, 188.0], [135.080994, 214.0], [137.059799, 304.0], [139.076096, 184.0], [149.060303, 277.0], [151.039505, 167.0], [151.075897, 245.0], [153.055405, 216.0], [155.070694, 178.0], [163.076004, 250.0], [165.091599, 207.0], [167.070404, 167.0], [175.076294, 176.0], [179.070999, 181.0], [193.086197, 176.0], [203.108002, 209.0], [217.122498, 187.0], [317.140411, 184.0], [335.188812, 185.0], [377.162506, 207.0], [379.136414, 181.0], [423.120911, 351.0], [423.171204, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 352.0168 Da; putative annotation: N/A; putative formula: C15H13O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ72_neg_1:scan:2220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339169", "EXTRACTSCAN": "17630", "SCANS": "17630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g1-9501310000-eb6caf3d5d8b6037eee1"}, "peaks": [[57.033699, 144.0], [59.012798, 511.0], [66.447998, 72.0], [69.033897, 152.0], [71.012901, 196.0], [71.0494, 97.0], [72.992203, 365.0], [73.028503, 184.0], [75.007698, 359.0], [79.956398, 175.0], [80.699898, 73.0], [80.964302, 220.0], [85.028603, 346.0], [87.007698, 257.0], [95.012901, 115.0], [96.959297, 387.0], [97.028603, 339.0], [99.007301, 126.0], [99.044403, 90.0], [101.023697, 114.0], [107.049301, 89.0], [109.065102, 150.0], [111.043999, 119.0], [113.023697, 210.0], [115.002701, 104.0], [116.927101, 133.0], [121.065399, 93.0], [123.044197, 102.0], [125.059898, 148.0], [127.039299, 93.0], [127.0755, 91.0], [135.081497, 105.0], [137.060303, 135.0], [141.018402, 91.0], [143.034805, 96.0], [151.076294, 95.0], [159.029404, 228.0], [179.071304, 120.0], [187.076996, 94.0], [225.210098, 90.0], [225.231598, 127.0], [271.119507, 237.0], [307.095306, 117.0], [367.138611, 104.0], [385.150391, 462.0], [403.1185, 139.0], [421.127106, 999.0], [457.103394, 138.0], [485.2229, 161.0], [529.2005, 503.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 27.7784 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.887000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339170", "EXTRACTSCAN": "17631", "SCANS": "17631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mj-4922000000-05f3b1ac8e7488738eb4"}, "peaks": [[59.012299, 326.0], [71.012299, 478.0], [85.027802, 207.0], [87.007202, 88.0], [89.022903, 339.0], [92.926598, 510.0], [94.923798, 305.0], [95.012199, 116.0], [96.920601, 103.0], [99.007202, 112.0], [101.022903, 261.0], [104.952301, 64.0], [111.007004, 82.0], [113.023003, 821.0], [114.026703, 118.0], [115.019501, 273.0], [119.0336, 149.0], [120.953499, 131.0], [125.022903, 89.0], [129.0177, 77.0], [130.982498, 164.0], [132.8853, 81.0], [138.919403, 163.0], [140.917496, 93.0], [143.033798, 148.0], [145.0298, 125.0], [148.948502, 999.0], [157.030396, 180.0], [158.977295, 423.0], [161.044495, 423.0], [164.926697, 212.0], [169.030807, 100.0], [171.600006, 69.0], [187.041107, 246.0], [188.044403, 196.0], [206.054794, 78.0], [207.026993, 84.0], [207.069595, 65.0], [216.936905, 285.0], [221.066193, 187.0], [232.9366, 79.0], [233.066803, 139.0], [277.074585, 93.0], [278.078491, 192.0], [279.082611, 72.0], [319.1297, 102.0], [323.098114, 774.0], [336.552887, 63.0], [368.108704, 394.0], [369.112488, 439.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 23.4177 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S018:scan:12521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339171", "EXTRACTSCAN": "17632", "SCANS": "17632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0930000000-c1ea6791b00093dc992b"}, "peaks": [[107.049797, 394.0], [108.051399, 51.0], [116.049202, 129.0], [117.057198, 49.0], [121.029099, 270.0], [122.034401, 109.0], [123.047699, 109.0], [148.041702, 156.0], [159.094299, 64.0], [164.071396, 999.0], [165.073196, 199.0], [201.110504, 174.0], [203.001694, 360.0], [203.080795, 278.0], [203.097, 35.0], [203.134506, 42.0], [204.070297, 42.0], [205.0112, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 127.0719 Da; putative annotation: N/A; putative formula: CH5N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8479:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339172", "EXTRACTSCAN": "17633", "SCANS": "17633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0923300000-d4be6dcadd8cc3a62e37"}, "peaks": [[101.0224, 340.0], [113.029999, 117.0], [119.033302, 196.0], [131.039093, 209.0], [143.036606, 677.0], [161.043701, 173.0], [167.032501, 189.0], [179.054596, 746.0], [203.061005, 122.0], [221.066696, 195.0], [245.062195, 61.0], [260.120209, 123.0], [263.078186, 172.0], [323.098694, 983.0], [363.028015, 92.0], [422.162689, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 695.5628 Da; putative annotation: N/A; putative formula: C40H77N3O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "874.619000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_30_NEG_MIX_Lip_05:scan:3506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339173", "EXTRACTSCAN": "17634", "SCANS": "17634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-3630092440-07151693d84a6ea027a2"}, "peaks": [[59.016701, 109.0], [71.016701, 77.0], [73.032898, 19.0], [85.033096, 16.0], [89.027199, 227.0], [97.032501, 24.0], [101.027496, 110.0], [112.987297, 27.0], [113.027702, 110.0], [119.037804, 141.0], [125.028503, 20.0], [131.038498, 48.0], [143.0383, 90.0], [149.049194, 54.0], [161.048996, 119.0], [179.058395, 203.0], [221.070297, 105.0], [263.079407, 32.0], [263.241699, 33.0], [268.263397, 18.0], [268.274414, 14.0], [269.253387, 135.0], [294.284088, 123.0], [298.276703, 18.0], [310.279205, 35.0], [322.272705, 24.0], [336.292297, 47.0], [378.299408, 31.0], [502.501709, 39.0], [514.511108, 45.0], [518.492798, 51.0], [520.506104, 26.0], [520.526978, 20.0], [532.504822, 116.0], [550.520203, 999.0], [550.599792, 16.0], [551.520508, 16.0], [562.53302, 29.0], [592.530518, 15.0], [622.373779, 15.0], [694.563477, 301.0], [694.61908, 27.0], [712.553223, 224.0], [712.583618, 346.0], [712.671997, 16.0], [749.537903, 17.0], [750.559204, 20.0], [874.563416, 26.0], [874.628906, 662.0], [874.715027, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PLATYPHYLLENONE (delta mass: 153.0719 Da; putative annotation: N/A; putative formula: C7H11N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:9780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339174", "EXTRACTSCAN": "17635", "SCANS": "17635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ll-8924100000-9e4ca828b9da9e27b19f"}, "peaks": [[59.013302, 406.0], [67.282303, 32.0], [71.013397, 239.0], [73.028999, 38.0], [83.047501, 54.0], [83.049896, 888.0], [84.053299, 315.0], [85.029198, 43.0], [85.0541, 49.0], [88.987701, 51.0], [89.0242, 458.0], [90.027603, 68.0], [91.028297, 51.0], [93.034401, 59.0], [96.694901, 31.0], [97.467903, 32.0], [101.024498, 42.0], [106.801804, 32.0], [113.0243, 48.0], [133.355301, 33.0], [136.473602, 35.0], [139.666794, 31.0], [147.081604, 80.0], [149.060699, 173.0], [151.003296, 50.0], [163.076202, 40.0], [165.055496, 32.0], [169.014496, 36.0], [174.524399, 36.0], [189.091995, 999.0], [190.095398, 879.0], [191.098007, 408.0], [192.100693, 66.0], [274.735596, 31.0], [295.133209, 201.0], [296.136902, 267.0], [297.138214, 241.0], [298.1427, 72.0], [300.027405, 139.0], [301.035095, 168.0], [302.038513, 79.0], [305.086212, 34.0], [315.160004, 825.0], [316.163391, 378.0], [342.290009, 37.0], [413.508087, 35.0], [414.582214, 33.0], [447.201111, 209.0], [448.176697, 35.0], [448.205414, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[4-(Propan-2-yloxy)phenyl]quinoline-4-carboxylic acid (delta mass: 15.9235 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:5211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339175", "EXTRACTSCAN": "17636", "SCANS": "17636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0079000000-b2ad63fce53340a6401c"}, "peaks": [[91.018799, 27.0], [93.0345, 13.0], [108.021599, 13.0], [118.0298, 11.0], [158.097397, 19.0], [161.011703, 60.0], [233.084503, 51.0], [234.0923, 15.0], [235.100006, 10.0], [236.071594, 48.0], [239.095001, 15.0], [246.092194, 40.0], [247.100098, 32.0], [248.108002, 153.0], [251.095001, 11.0], [260.10791, 22.0], [262.123596, 173.0], [264.102692, 25.0], [278.1185, 15.0], [290.082214, 204.0], [291.089813, 64.0], [306.113495, 999.0], [322.145111, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 459.1889 Da; putative annotation: N/A; putative formula: C24H29NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "802.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339176", "EXTRACTSCAN": "17637", "SCANS": "17637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9663000000-02fdc876ef471f4a3889"}, "peaks": [[57.779999, 46.0], [59.013699, 597.0], [61.581799, 65.0], [62.5229, 51.0], [71.013901, 221.0], [78.959099, 68.0], [85.0299, 276.0], [85.215401, 55.0], [89.024696, 315.0], [91.995499, 110.0], [101.025101, 303.0], [119.035698, 73.0], [130.8414, 53.0], [145.983398, 61.0], [151.052399, 108.0], [151.970306, 64.0], [163.062195, 78.0], [168.078705, 568.0], [205.072693, 999.0], [247.083099, 111.0], [260.366608, 66.0], [271.055298, 57.0], [319.599792, 59.0], [325.114899, 637.0], [675.070801, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 108.0577 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_065:scan:1869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339177", "EXTRACTSCAN": "17638", "SCANS": "17638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9800000000-1dea760d87248a33332b"}, "peaks": [[57.033501, 713.0], [59.012798, 863.0], [71.013, 374.0], [71.953499, 267.0], [71.962601, 236.0], [72.991997, 714.0], [73.028702, 477.0], [77.343399, 232.0], [80.964401, 369.0], [83.0494, 265.0], [83.370796, 272.0], [85.028297, 425.0], [87.0075, 354.0], [87.044403, 415.0], [95.048302, 348.0], [97.064201, 278.0], [101.0233, 243.0], [109.064598, 449.0], [113.022903, 440.0], [123.079399, 426.0], [125.059402, 548.0], [125.094704, 280.0], [133.099197, 328.0], [135.080093, 374.0], [137.059204, 376.0], [151.0755, 403.0], [151.111099, 999.0], [167.111404, 246.0], [177.092499, 282.0], [195.100494, 505.0], [213.111496, 314.0], [238.208603, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 25.9963 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:4366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339178", "EXTRACTSCAN": "17639", "SCANS": "17639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avu-9400000000-204af98488777a3b4355"}, "peaks": [[43.0009, 500.0], [44.098, 428.0], [44.996601, 428.0], [58.025799, 428.0], [59.013802, 999.0], [65.993202, 500.0], [67.017899, 428.0], [69.0382, 428.0], [71.010399, 999.0], [73.028397, 428.0], [76.965401, 428.0], [81.027199, 428.0], [83.003799, 428.0], [85.002899, 999.0], [111.020699, 428.0], [115.018799, 500.0], [123.074203, 428.0], [129.016006, 428.0], [130.039703, 428.0], [133.029602, 428.0], [134.029999, 428.0], [161.023804, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 225.9915 Da; putative annotation: N/A; putative formula: C6H15O-1P5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339179", "EXTRACTSCAN": "17640", "SCANS": "17640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9531100000-f959a42928efa9abf547"}, "peaks": [[56.009701, 70.0], [57.033199, 183.0], [59.012501, 686.0], [65.070503, 75.0], [71.012497, 577.0], [72.991699, 100.0], [75.007301, 301.0], [79.955902, 771.0], [83.012299, 90.0], [85.028099, 999.0], [87.0075, 593.0], [89.022903, 205.0], [95.012398, 254.0], [96.009102, 75.0], [99.0075, 304.0], [101.023201, 332.0], [111.952904, 81.0], [113.023201, 925.0], [117.018097, 203.0], [123.044197, 651.0], [124.015701, 90.0], [129.018402, 99.0], [134.036102, 134.0], [135.044296, 106.0], [159.0289, 186.0], [163.075195, 242.0], [175.024307, 167.0], [203.001099, 384.0], [210.089401, 562.0], [224.983398, 338.0], [225.076599, 270.0], [225.112595, 342.0], [249.491394, 94.0], [321.058807, 970.0], [401.015808, 508.0], [401.104797, 130.0], [401.150085, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 5,6,7,8-tetrahydro-6-hydroxy-7-methyl-8-oxo-3-propyl-1H-2-benzopyran-7-yl ester (delta mass: 163.0498 Da; putative annotation: N/A; putative formula: C6H5N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339180", "EXTRACTSCAN": "17641", "SCANS": "17641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0300910000-7894b93629a915e1cd0d"}, "peaks": [[110.975502, 93.0], [137.073593, 69.0], [162.056595, 37.0], [181.065994, 39.0], [187.067307, 80.0], [188.036301, 121.0], [400.152008, 117.0], [401.151001, 999.0], [564.225098, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 159.1005 Da; putative annotation: N/A; putative formula: C6H13N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339181", "EXTRACTSCAN": "17642", "SCANS": "17642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-3960000000-2c7e9759a3974596565f"}, "peaks": [[59.013802, 487.0], [93.032204, 272.0], [96.966698, 208.0], [117.035004, 457.0], [119.050102, 999.0], [145.028503, 297.0], [172.145996, 92.0], [176.097198, 374.0], [217.127502, 104.0], [262.191803, 171.0], [286.076904, 119.0], [290.185394, 720.0], [290.200592, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyridoxine (delta mass: 14.0157 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1G:scan:507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339182", "EXTRACTSCAN": "17643", "SCANS": "17643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-fab52badd1dcf52fbd55"}, "peaks": [[51.637001, 44.0], [54.285301, 50.0], [55.410801, 48.0], [56.260101, 46.0], [57.8325, 55.0], [63.412601, 48.0], [69.295303, 54.0], [90.854103, 43.0], [92.050301, 48.0], [98.559097, 47.0], [107.037102, 77.0], [108.044899, 157.0], [121.052902, 421.0], [121.164299, 54.0], [122.060799, 999.0], [131.524902, 47.0], [138.055893, 259.0], [138.2556, 52.0], [148.507996, 50.0], [150.055695, 457.0], [152.034698, 86.0], [157.561295, 51.0], [173.457901, 219.0], [182.045105, 50.0], [182.081894, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 82.0031 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-2-E227_IR002_403:scan:4629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339183", "EXTRACTSCAN": "17644", "SCANS": "17644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9202000000-45256d01917506321cc6"}, "peaks": [[53.318401, 159.0], [54.381599, 175.0], [55.032799, 168.0], [56.071499, 174.0], [57.1339, 194.0], [59.012199, 868.0], [71.012001, 500.0], [71.876404, 223.0], [81.698601, 191.0], [83.030502, 178.0], [83.381897, 206.0], [89.022697, 470.0], [93.0103, 219.0], [94.203499, 199.0], [94.599602, 219.0], [101.023102, 233.0], [135.825302, 231.0], [155.2948, 221.0], [155.771103, 237.0], [276.859802, 234.0], [341.108002, 999.0], [364.337494, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 436.1727 Da; putative annotation: N/A; putative formula: C16H29N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339184", "EXTRACTSCAN": "17645", "SCANS": "17645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-6900000000-e72d1e13ed337f8f0684"}, "peaks": [[58.004601, 43.0], [59.012501, 975.0], [71.008499, 33.0], [71.012398, 530.0], [72.991699, 809.0], [73.028099, 35.0], [83.012604, 29.0], [85.028099, 107.0], [87.007202, 39.0], [89.023003, 999.0], [93.032898, 38.0], [95.012398, 39.0], [96.958702, 78.0], [101.023003, 445.0], [108.0205, 33.0], [109.028099, 37.0], [113.023003, 359.0], [119.0336, 334.0], [121.028198, 153.0], [122.036003, 30.0], [123.0439, 208.0], [133.028397, 160.0], [134.036102, 61.0], [135.0439, 286.0], [135.053299, 32.0], [137.023193, 157.0], [139.038803, 31.0], [146.035904, 27.0], [149.023193, 157.0], [149.059692, 93.0], [150.031097, 567.0], [151.038803, 594.0], [153.054596, 28.0], [161.023407, 38.0], [164.046799, 70.0], [165.054504, 769.0], [167.033295, 30.0], [177.018295, 80.0], [178.026093, 205.0], [179.033707, 62.0], [179.070099, 38.0], [180.042007, 49.0], [181.049301, 34.0], [193.050003, 38.0], [195.065399, 131.0], [282.089508, 59.0], [283.098694, 30.0], [297.112213, 148.0], [345.097412, 74.0], [525.154724, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 121.0241 Da; putative annotation: N/A; putative formula: H3N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run245:scan:1233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339185", "EXTRACTSCAN": "17646", "SCANS": "17646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9714000000-51a89c8c373133df6e7a"}, "peaks": [[52.702202, 11.0], [55.0182, 17.0], [58.005299, 77.0], [59.0131, 420.0], [60.016499, 54.0], [62.802898, 10.0], [71.013298, 340.0], [72.016602, 93.0], [72.992699, 69.0], [73.995796, 20.0], [78.943001, 11.0], [83.013603, 15.0], [84.016502, 12.0], [85.024902, 12.0], [85.029099, 78.0], [86.032402, 20.0], [87.0084, 17.0], [89.0242, 247.0], [90.027603, 83.0], [93.034401, 183.0], [93.285202, 13.0], [94.037804, 132.0], [95.013603, 43.0], [96.0168, 14.0], [96.418297, 13.0], [101.0243, 100.0], [102.027702, 58.0], [105.170403, 11.0], [113.024597, 81.0], [114.027496, 47.0], [119.034798, 70.0], [120.038101, 23.0], [122.032402, 15.0], [136.016205, 37.0], [136.048203, 17.0], [137.024704, 319.0], [138.027802, 381.0], [149.023697, 27.0], [150.027405, 28.0], [161.024399, 19.0], [179.035095, 107.0], [179.049896, 15.0], [180.038193, 220.0], [210.048492, 40.0], [236.195297, 13.0], [239.055099, 32.0], [240.059601, 155.0], [244.574799, 12.0], [246.726105, 14.0], [300.0802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 332.0765 Da; putative annotation: N/A; putative formula: C15H16N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339186", "EXTRACTSCAN": "17647", "SCANS": "17647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6609000000-0cc0c0dccfb56ca78d09"}, "peaks": [[71.012398, 123.0], [72.991898, 42.0], [73.028198, 35.0], [76.460602, 29.0], [85.028099, 124.0], [87.007301, 151.0], [87.965797, 29.0], [89.022797, 203.0], [99.007301, 131.0], [99.043602, 36.0], [100.020798, 31.0], [101.023102, 114.0], [113.023003, 144.0], [115.002403, 63.0], [119.0336, 78.0], [125.023201, 123.0], [126.911301, 32.0], [128.033905, 61.0], [141.065399, 35.0], [143.033997, 114.0], [145.013504, 70.0], [179.055695, 55.0], [205.0336, 46.0], [208.108307, 31.0], [250.192307, 32.0], [279.962799, 33.0], [313.679596, 30.0], [341.108704, 217.0], [383.450714, 42.0], [385.098297, 999.0], [399.146088, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 814.4274 Da; putative annotation: N/A; putative formula: C37H58N12O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.473000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:3846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339187", "EXTRACTSCAN": "17648", "SCANS": "17648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9700000000-3332a18b24bc978c3f88"}, "peaks": [[71.012199, 819.0], [71.383003, 205.0], [73.028, 313.0], [75.007202, 335.0], [75.835297, 235.0], [82.384201, 230.0], [82.599602, 225.0], [85.027901, 999.0], [87.007004, 393.0], [88.896599, 253.0], [89.022797, 375.0], [95.011803, 260.0], [95.257401, 247.0], [99.007301, 496.0], [101.023003, 786.0], [113.022903, 996.0], [114.991096, 226.0], [121.0252, 208.0], [123.190697, 252.0], [131.033707, 460.0], [135.125793, 262.0], [142.474899, 260.0], [143.033997, 611.0], [179.117004, 264.0], [282.589508, 247.0], [823.188416, 377.0], [939.490723, 552.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 70.0778 Da; putative annotation: N/A; putative formula: C5H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6458:QC20200804QCX01N:scan:1762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339188", "EXTRACTSCAN": "17649", "SCANS": "17649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9810000000-ec147d21c9ac535c2623"}, "peaks": [[50.0425, 52.0], [54.876099, 43.0], [56.6432, 45.0], [57.0327, 52.0], [59.009602, 61.0], [59.012199, 999.0], [61.9865, 55.0], [65.538696, 47.0], [71.0121, 603.0], [73.027901, 384.0], [74.023201, 61.0], [77.805099, 47.0], [83.012001, 122.0], [85.027603, 417.0], [88.039001, 56.0], [89.022598, 79.0], [90.407898, 46.0], [91.7939, 78.0], [101.022598, 740.0], [104.239502, 54.0], [108.2603, 50.0], [113.022797, 251.0], [115.6409, 53.0], [130.9422, 233.0], [132.028702, 111.0], [135.029907, 498.0], [138.570908, 47.0], [145.965698, 73.0], [147.944504, 107.0], [153.1642, 54.0], [160.075195, 186.0], [161.044296, 249.0], [164.321594, 56.0], [165.955795, 126.0], [207.966507, 246.0], [230.548203, 52.0], [249.133606, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one (delta mass: 118.0266 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339189", "EXTRACTSCAN": "17650", "SCANS": "17650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0290000000-870df485814ac7555ca5"}, "peaks": [[115.055298, 15.0], [117.035004, 30.0], [118.0299, 52.0], [120.045403, 15.0], [134.024796, 139.0], [135.030106, 43.0], [192.082001, 17.0], [210.092606, 28.0], [222.093094, 21.0], [238.087204, 63.0], [264.066711, 43.0], [266.082306, 999.0], [294.078491, 33.0], [366.097809, 10.0], [384.1091, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 9.0746 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_37_Top10_NEG:scan:1964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339190", "EXTRACTSCAN": "17651", "SCANS": "17651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-7930000000-28d9e5bf7386e1e6b4c2"}, "peaks": [[59.013302, 248.0], [71.012604, 299.0], [71.013199, 514.0], [71.013802, 679.0], [71.014397, 533.0], [71.0149, 302.0], [72.992302, 345.0], [72.992897, 491.0], [72.9935, 419.0], [72.994102, 243.0], [79.9562, 289.0], [79.956802, 483.0], [79.957497, 581.0], [79.958199, 415.0], [79.9589, 219.0], [85.028801, 301.0], [85.029503, 424.0], [85.030296, 363.0], [87.007797, 263.0], [87.008598, 387.0], [87.009399, 351.0], [87.010101, 213.0], [108.019798, 461.0], [108.020897, 778.0], [108.022003, 945.0], [108.023003, 689.0], [108.024101, 380.0], [113.0242, 294.0], [113.025398, 251.0], [116.071297, 237.0], [116.072502, 213.0], [122.059898, 311.0], [122.061096, 449.0], [122.062401, 384.0], [122.063698, 227.0], [123.0429, 440.0], [123.044197, 760.0], [123.045502, 999.0], [123.0467, 783.0], [123.047997, 451.0], [193.0327, 250.0], [193.035202, 373.0], [193.037796, 340.0], [202.102295, 219.0], [202.104996, 486.0], [202.107697, 770.0], [202.110397, 830.0], [202.113205, 670.0], [202.115906, 442.0], [202.118607, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 215.0914 Da; putative annotation: N/A; putative formula: C9H17N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339191", "EXTRACTSCAN": "17652", "SCANS": "17652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3900100000-7521eaa08ce5bcfcf6df"}, "peaks": [[52.277901, 62.0], [53.148399, 62.0], [56.133701, 57.0], [58.6003, 68.0], [59.0135, 191.0], [71.013603, 239.0], [71.151802, 65.0], [72.992897, 252.0], [74.685501, 66.0], [74.997002, 74.0], [75.008598, 72.0], [76.668503, 73.0], [85.029503, 430.0], [86.032799, 158.0], [89.024399, 164.0], [94.094498, 69.0], [95.014, 88.0], [96.016998, 99.0], [99.008797, 116.0], [103.0037, 158.0], [105.007401, 83.0], [111.417801, 79.0], [113.024399, 999.0], [114.027802, 612.0], [115.028503, 376.0], [116.031898, 170.0], [129.0186, 80.0], [131.034897, 83.0], [133.014694, 87.0], [135.298599, 73.0], [138.080597, 77.0], [158.037201, 316.0], [159.040497, 378.0], [160.043304, 95.0], [161.044296, 99.0], [161.673798, 83.0], [170.070602, 93.0], [174.064606, 186.0], [175.024506, 96.0], [177.027603, 119.0], [177.041595, 336.0], [186.101105, 103.0], [193.035294, 262.0], [194.038895, 256.0], [195.039093, 567.0], [196.043503, 232.0], [203.068207, 95.0], [352.319489, 72.0], [408.139709, 93.0], [408.283905, 807.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 233.1136 Da; putative annotation: N/A; putative formula: C8H11N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339192", "EXTRACTSCAN": "17653", "SCANS": "17653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3980100000-73c157fb6f301857228e"}, "peaks": [[50.908699, 23.0], [52.641998, 21.0], [55.492802, 28.0], [59.0135, 121.0], [65.177902, 22.0], [69.472702, 26.0], [71.013702, 115.0], [72.992996, 77.0], [74.954002, 28.0], [75.008598, 60.0], [85.029503, 260.0], [86.032799, 65.0], [92.063103, 38.0], [95.013802, 79.0], [96.0168, 43.0], [99.008598, 72.0], [101.024902, 39.0], [103.0037, 122.0], [113.024498, 999.0], [113.032501, 35.0], [114.027603, 289.0], [117.019203, 49.0], [129.019394, 65.0], [131.035599, 45.0], [158.923203, 29.0], [175.024506, 241.0], [176.029297, 94.0], [193.035095, 353.0], [194.038406, 163.0], [205.122803, 156.0], [206.127304, 263.0], [219.139999, 83.0], [220.142197, 189.0], [225.005997, 30.0], [249.112503, 230.0], [250.116501, 449.0], [263.128998, 278.0], [264.131989, 817.0], [380.216492, 82.0], [426.188293, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(4-Aminophenyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazole-3-thione (delta mass: 60.0162 Da; putative annotation: N/A; putative formula: CH4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84LM_BESC-360-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run74:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339193", "EXTRACTSCAN": "17654", "SCANS": "17654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-1690000000-ece4e8e9cb4593440093"}, "peaks": [[60.613602, 13.0], [61.367599, 15.0], [70.307701, 17.0], [70.362198, 14.0], [87.369698, 16.0], [93.034401, 45.0], [96.959999, 103.0], [98.000801, 180.0], [101.023697, 18.0], [108.0215, 80.0], [117.034698, 35.0], [134.037704, 26.0], [135.045303, 38.0], [136.037704, 18.0], [143.050095, 39.0], [145.029205, 41.0], [145.065903, 22.0], [149.024597, 24.0], [157.065796, 39.0], [158.073807, 244.0], [159.081497, 567.0], [161.060593, 121.0], [163.039703, 34.0], [172.299606, 16.0], [173.060699, 246.0], [177.092194, 45.0], [203.072098, 44.0], [205.0504, 999.0], [221.082108, 93.0], [265.036591, 70.0], [265.071594, 622.0], [265.11911, 26.0], [265.147614, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 498.3566 Da; putative annotation: N/A; putative formula: C29H46N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339194", "EXTRACTSCAN": "17655", "SCANS": "17655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3e-5910002000-b2080784bdc0f45e9d5d"}, "peaks": [[59.012299, 159.0], [63.7187, 132.0], [71.012604, 773.0], [77.186401, 156.0], [85.027901, 224.0], [89.023003, 435.0], [101.059402, 790.0], [113.023201, 658.0], [131.033707, 593.0], [134.435501, 165.0], [156.279602, 139.0], [191.055206, 738.0], [216.416397, 149.0], [240.532898, 170.0], [281.248413, 214.0], [360.742615, 162.0], [647.398987, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 626.4051 Da; putative annotation: N/A; putative formula: C36H58N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:1233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339195", "EXTRACTSCAN": "17656", "SCANS": "17656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdo-9800020700-1d4da10a62bdb7b1d930"}, "peaks": [[54.6759, 52.0], [55.1194, 71.0], [59.0126, 72.0], [71.012497, 384.0], [73.028, 131.0], [79.558998, 67.0], [84.642502, 60.0], [85.028, 100.0], [89.023003, 158.0], [93.3386, 58.0], [95.1334, 54.0], [99.007797, 85.0], [101.023201, 531.0], [101.033501, 55.0], [112.667503, 65.0], [113.023102, 166.0], [119.033897, 56.0], [125.934402, 66.0], [152.808899, 58.0], [161.0448, 258.0], [276.284698, 59.0], [377.144287, 55.0], [421.94101, 61.0], [501.541809, 59.0], [579.390991, 263.0], [741.445007, 999.0], [787.454712, 89.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 74.0 Da; putative annotation: N/A; putative formula: C2H2O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:2459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339196", "EXTRACTSCAN": "17657", "SCANS": "17657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc9-1930000000-b6a1c97400823dab0d61"}, "peaks": [[67.017601, 19.0], [69.033096, 24.0], [70.619102, 15.0], [71.049004, 14.0], [79.017502, 14.0], [91.054001, 16.0], [93.033203, 25.0], [95.012703, 46.0], [95.049004, 81.0], [96.9589, 31.0], [97.028, 18.0], [105.033302, 27.0], [107.048698, 22.0], [108.020302, 65.0], [109.028297, 80.0], [120.020401, 26.0], [121.028099, 88.0], [122.035698, 26.0], [123.007301, 107.0], [123.043701, 53.0], [133.028107, 118.0], [135.043701, 263.0], [137.023193, 122.0], [137.059692, 13.0], [138.030899, 329.0], [139.074997, 12.0], [149.023499, 21.0], [150.031097, 65.0], [151.038803, 34.0], [153.054398, 551.0], [165.054794, 70.0], [181.049698, 54.0], [183.048706, 17.0], [183.065308, 418.0], [183.100494, 11.0], [209.044693, 12.0], [227.055695, 999.0], [227.0914, 19.0], [227.141907, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339197", "EXTRACTSCAN": "17658", "SCANS": "17658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h91-9300000000-3cef69e94d1e079247c7"}, "peaks": [[50.5284, 159.0], [58.257999, 169.0], [59.012798, 757.0], [62.897598, 171.0], [65.293198, 201.0], [71.012802, 715.0], [72.991997, 411.0], [73.028397, 412.0], [75.007599, 240.0], [75.4254, 189.0], [81.033302, 170.0], [84.981201, 163.0], [85.028397, 706.0], [87.007896, 309.0], [89.023201, 308.0], [96.959396, 999.0], [97.028297, 248.0], [99.007797, 193.0], [99.044098, 205.0], [101.023201, 490.0], [113.023399, 829.0], [143.034195, 190.0], [174.702606, 188.0], [175.060303, 287.0], [177.075897, 259.0], [187.964996, 182.0], [196.842804, 183.0], [225.615295, 367.0], [280.131989, 165.0], [296.972687, 172.0], [353.146393, 364.0], [399.132904, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 243.1552 Da; putative annotation: N/A; putative formula: C16H22NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:7810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339198", "EXTRACTSCAN": "17659", "SCANS": "17659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ko-4922000000-b38bc5e988dfd3c44beb"}, "peaks": [[56.964298, 44.0], [57.268101, 43.0], [59.013199, 167.0], [71.013298, 232.0], [87.008499, 101.0], [89.024101, 453.0], [93.034302, 116.0], [93.333504, 49.0], [95.050003, 277.0], [98.717598, 56.0], [101.0242, 152.0], [103.763496, 47.0], [113.024399, 114.0], [119.035004, 107.0], [121.029503, 108.0], [122.032402, 44.0], [125.024498, 123.0], [127.076302, 127.0], [137.335007, 52.0], [141.770401, 47.0], [142.066101, 59.0], [144.776199, 45.0], [146.810806, 46.0], [149.960205, 46.0], [159.029694, 44.0], [161.0457, 53.0], [169.014297, 400.0], [173.045502, 149.0], [176.327301, 49.0], [179.056198, 100.0], [185.512299, 61.0], [186.056, 52.0], [191.035797, 52.0], [191.056, 999.0], [193.050293, 62.0], [204.066299, 90.0], [217.087006, 355.0], [218.089706, 68.0], [249.113693, 83.0], [257.009796, 136.0], [289.034393, 80.0], [299.990112, 49.0], [322.981293, 89.0], [365.05191, 108.0], [366.119812, 126.0], [374.062714, 81.0], [389.085785, 234.0], [397.078186, 157.0], [398.079407, 54.0], [427.339508, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 419.1182 Da; putative annotation: N/A; putative formula: C18H22N5O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_18:scan:4594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339199", "EXTRACTSCAN": "17660", "SCANS": "17660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-a2c48704847685abb6cc"}, "peaks": [[58.0177, 49.0], [59.012402, 123.0], [71.0121, 159.0], [73.028, 206.0], [74.736801, 57.0], [83.841797, 51.0], [84.140198, 45.0], [85.028, 73.0], [89.022697, 55.0], [94.732597, 47.0], [95.012497, 115.0], [97.028099, 75.0], [100.039001, 204.0], [101.022903, 368.0], [103.4207, 55.0], [113.022797, 999.0], [118.435097, 46.0], [118.446297, 51.0], [119.033401, 374.0], [159.034897, 46.0], [161.043793, 664.0], [201.2742, 72.0], [201.293198, 60.0], [220.082596, 279.0], [304.205994, 65.0], [382.135986, 78.0], [466.153015, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 25.9793 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339200", "EXTRACTSCAN": "17661", "SCANS": "17661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-1910000000-07d9011c8f048d8be810"}, "peaks": [[59.012798, 113.0], [70.747002, 25.0], [72.991699, 27.0], [73.028503, 34.0], [74.023697, 120.0], [88.635002, 30.0], [89.023399, 119.0], [89.562599, 30.0], [97.028503, 43.0], [104.562698, 35.0], [108.044502, 32.0], [109.047897, 59.0], [110.023598, 31.0], [112.989899, 36.0], [114.055199, 223.0], [119.353798, 31.0], [125.988297, 29.0], [128.034302, 407.0], [136.075897, 116.0], [144.906403, 27.0], [149.059296, 44.0], [151.041504, 111.0], [156.5186, 31.0], [163.878403, 33.0], [165.015701, 28.0], [168.102295, 199.0], [169.097397, 655.0], [177.055206, 73.0], [177.074097, 90.0], [178.085205, 41.0], [178.313904, 32.0], [179.034302, 122.0], [180.066406, 47.0], [180.089798, 138.0], [195.064407, 48.0], [195.084198, 67.0], [195.113403, 999.0], [195.134201, 52.0], [196.061905, 41.0], [196.098297, 154.0], [220.871994, 52.0], [220.892197, 27.0], [221.104507, 171.0], [227.787399, 28.0], [239.055405, 166.0], [239.075302, 168.0], [239.104797, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 71.0451 Da; putative annotation: N/A; putative formula: C2H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339201", "EXTRACTSCAN": "17662", "SCANS": "17662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h09-8920000000-3fe175562917a8f582d9"}, "peaks": [[55.737701, 56.0], [57.033699, 128.0], [59.012699, 433.0], [61.052601, 62.0], [71.012901, 374.0], [72.991997, 76.0], [73.028603, 87.0], [75.007698, 668.0], [83.012703, 182.0], [85.028503, 595.0], [87.007698, 806.0], [87.049698, 57.0], [89.023499, 228.0], [94.028503, 118.0], [97.028198, 76.0], [99.007797, 165.0], [101.023598, 202.0], [101.034698, 174.0], [108.273003, 59.0], [113.0242, 458.0], [113.033997, 462.0], [121.076202, 98.0], [122.079498, 71.0], [124.039597, 75.0], [129.018402, 999.0], [135.044495, 245.0], [141.018295, 107.0], [149.060104, 259.0], [150.063004, 452.0], [159.029007, 308.0], [161.045197, 174.0], [161.059692, 71.0], [163.059402, 62.0], [164.072296, 69.0], [167.4711, 58.0], [177.040695, 98.0], [187.0961, 87.0], [202.051193, 441.0], [205.097794, 86.0], [206.083405, 100.0], [219.077301, 352.0], [220.569107, 176.0], [232.061996, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 126.0319 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339202", "EXTRACTSCAN": "17663", "SCANS": "17663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8940000000-658bade0cacaf2c045de"}, "peaks": [[52.855598, 23.0], [57.0336, 37.0], [58.005402, 23.0], [59.012798, 418.0], [61.987301, 178.0], [71.012703, 268.0], [73.028603, 65.0], [74.023697, 84.0], [80.169701, 23.0], [84.797997, 24.0], [85.028503, 317.0], [88.0392, 27.0], [89.0233, 114.0], [97.028297, 54.0], [97.665199, 23.0], [99.044601, 27.0], [100.038803, 24.0], [101.023598, 144.0], [103.038597, 36.0], [107.550201, 23.0], [113.023102, 70.0], [115.038902, 85.0], [125.023399, 46.0], [125.070999, 38.0], [125.159302, 23.0], [127.0392, 38.0], [131.033096, 25.0], [132.044205, 76.0], [150.065201, 23.0], [155.070801, 24.0], [163.060394, 999.0], [163.076004, 50.0], [184.095505, 29.0], [221.617203, 55.0], [259.130096, 102.0], [271.154785, 34.0], [273.332092, 26.0], [289.000214, 39.0], [289.088501, 81.0], [289.124908, 75.0], [289.16571, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Morphine N-oxide (delta mass: 87.9799 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:7266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339203", "EXTRACTSCAN": "17664", "SCANS": "17664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-5269000000-6d5c766fdce0656d28df"}, "peaks": [[54.552601, 108.0], [59.012798, 120.0], [59.98, 97.0], [60.3372, 105.0], [61.987202, 331.0], [82.7724, 94.0], [88.0392, 168.0], [96.781998, 110.0], [114.054199, 111.0], [130.086395, 187.0], [181.803101, 103.0], [193.884598, 101.0], [205.048996, 110.0], [222.069397, 199.0], [276.264404, 117.0], [277.213104, 123.0], [282.113007, 320.0], [283.358704, 102.0], [285.100494, 270.0], [300.124298, 999.0], [314.535614, 93.0], [315.214905, 107.0], [326.143097, 113.0], [344.115295, 132.0], [344.203796, 94.0], [388.100006, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 100.0161 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T3-1-E056_IR002_190:scan:4071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339204", "EXTRACTSCAN": "17665", "SCANS": "17665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kms-9300000000-c9d05645030c6e31b3eb"}, "peaks": [[58.004398, 79.0], [59.012199, 915.0], [63.397301, 68.0], [71.012199, 999.0], [72.8806, 79.0], [73.027802, 296.0], [76.5439, 72.0], [79.237503, 68.0], [85.028099, 172.0], [89.022499, 939.0], [99.007103, 509.0], [101.023003, 693.0], [113.022903, 136.0], [117.159302, 78.0], [119.4683, 108.0], [128.335693, 79.0], [131.033997, 149.0], [148.957001, 74.0], [149.044403, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLELACTIC ACID (delta mass: 79.9574 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14716_100726_neg:scan:1465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339205", "EXTRACTSCAN": "17666", "SCANS": "17666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8c-2790000000-5bccae910d7a435c8efd"}, "peaks": [[56.754398, 23.0], [63.450699, 24.0], [65.997704, 30.0], [66.008904, 31.0], [72.992401, 114.0], [75.008102, 26.0], [79.956703, 96.0], [83.763199, 34.0], [85.516602, 26.0], [96.960098, 60.0], [99.859299, 29.0], [116.050598, 169.0], [128.050598, 98.0], [130.066299, 69.0], [134.259903, 29.0], [142.056305, 48.0], [142.066406, 614.0], [158.061096, 404.0], [159.066803, 26.0], [186.055801, 189.0], [189.621094, 28.0], [204.066696, 792.0], [210.022903, 132.0], [222.022705, 178.0], [261.204895, 30.0], [284.023499, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 132.0582 Da; putative annotation: N/A; putative formula: C2H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_107:scan:1492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339206", "EXTRACTSCAN": "17667", "SCANS": "17667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-8930000000-2caf987142148c263bea"}, "peaks": [[57.0336, 474.0], [59.012699, 943.0], [71.012299, 422.0], [72.991997, 723.0], [85.028297, 345.0], [87.007301, 703.0], [109.064201, 357.0], [121.065102, 312.0], [123.078903, 358.0], [135.078903, 458.0], [149.060501, 435.0], [149.094894, 332.0], [175.075394, 292.0], [175.111404, 999.0], [176.069107, 358.0], [201.090393, 375.0], [219.100296, 635.0], [253.288696, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 215.059 Da; putative annotation: N/A; putative formula: C5H9N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:8_b2t1_Nrp:scan:1596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339207", "EXTRACTSCAN": "17668", "SCANS": "17668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0930000000-31c4e11660add5d09b29"}, "peaks": [[50.4128, 23.0], [77.352997, 22.0], [91.029297, 74.0], [93.488098, 22.0], [111.8284, 21.0], [118.040604, 66.0], [147.043701, 26.0], [160.050903, 367.0], [161.058701, 652.0], [162.066605, 999.0], [170.060593, 35.0], [171.068893, 56.0], [176.046295, 158.0], [204.042404, 26.0], [205.048904, 792.0], [206.057297, 99.0], [211.307907, 21.0], [230.945297, 26.0], [302.658112, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 68.0266 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:3143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339208", "EXTRACTSCAN": "17669", "SCANS": "17669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-9100000000-556e6301d4f5028896bd"}, "peaks": [[57.0331, 70.0], [57.0336, 131.0], [57.034, 186.0], [57.034401, 160.0], [57.034801, 94.0], [71.011703, 129.0], [71.012299, 404.0], [71.012802, 727.0], [71.013397, 999.0], [71.014, 833.0], [71.014503, 496.0], [71.015099, 184.0], [72.9916, 68.0], [72.992203, 132.0], [72.992798, 196.0], [72.993401, 180.0], [72.993896, 108.0], [75.006302, 78.0], [75.006897, 273.0], [75.0075, 580.0], [75.008102, 908.0], [75.008797, 928.0], [75.009399, 604.0], [75.010002, 295.0], [75.010597, 81.0], [85.027603, 232.0], [85.028297, 462.0], [85.029099, 694.0], [85.0298, 652.0], [85.030602, 409.0], [85.031303, 185.0], [87.006798, 91.0], [87.007599, 186.0], [87.008301, 285.0], [87.009102, 279.0], [87.009903, 177.0], [87.010597, 82.0], [99.008003, 112.0], [99.008904, 135.0], [99.009903, 97.0], [113.021599, 229.0], [113.022697, 475.0], [113.023903, 734.0], [113.025002, 717.0], [113.026199, 456.0], [113.027298, 212.0], [435.126587, 87.0], [435.135193, 147.0], [435.143799, 172.0], [435.152405, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 116.0359 Da; putative annotation: N/A; putative formula: C7H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:2170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339209", "EXTRACTSCAN": "17670", "SCANS": "17670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-0900000000-5c393c12074ecbfa393e"}, "peaks": [[122.039497, 283.0], [136.053696, 299.0], [137.063797, 999.0], [160.935196, 433.0], [162.944702, 762.0], [173.094299, 112.0], [191.113007, 826.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 524.2625 Da; putative annotation: N/A; putative formula: C22H37N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339210", "EXTRACTSCAN": "17671", "SCANS": "17671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8913101000-f86eb1970260a324d6ef"}, "peaks": [[55.678001, 228.0], [57.759499, 235.0], [59.012699, 444.0], [59.458698, 225.0], [60.169601, 274.0], [71.012901, 377.0], [73.028397, 354.0], [89.0233, 360.0], [101.0233, 999.0], [103.188499, 237.0], [113.023499, 372.0], [139.114197, 278.0], [163.060104, 285.0], [165.2901, 294.0], [174.703598, 278.0], [250.189499, 257.0], [256.484314, 256.0], [303.497894, 533.0], [303.517212, 391.0], [412.463104, 270.0], [438.558594, 262.0], [659.326904, 498.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 362.2462 Da; putative annotation: N/A; putative formula: C17H31N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339211", "EXTRACTSCAN": "17672", "SCANS": "17672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tm-9602000000-422c935b1aeaad76ab4f"}, "peaks": [[57.033501, 220.0], [59.012798, 462.0], [68.994499, 152.0], [69.033501, 184.0], [71.012802, 358.0], [71.049004, 108.0], [72.992104, 266.0], [73.028397, 223.0], [75.007599, 194.0], [83.012398, 124.0], [83.049004, 187.0], [85.028503, 503.0], [87.007896, 346.0], [87.044098, 245.0], [95.012398, 98.0], [95.049004, 122.0], [97.028702, 241.0], [97.064796, 125.0], [99.007896, 599.0], [99.0438, 156.0], [101.023201, 199.0], [109.028198, 93.0], [109.064697, 82.0], [111.007599, 123.0], [111.043999, 144.0], [111.080002, 102.0], [112.984497, 218.0], [113.023499, 505.0], [123.007401, 85.0], [123.044197, 95.0], [123.080299, 93.0], [125.059601, 163.0], [131.070206, 88.0], [135.044693, 80.0], [135.0811, 79.0], [137.023193, 103.0], [137.059799, 93.0], [139.038895, 104.0], [139.075302, 138.0], [141.018402, 716.0], [163.038696, 118.0], [165.054398, 76.0], [217.376999, 371.0], [291.162506, 75.0], [303.281311, 84.0], [311.222107, 126.0], [333.209412, 87.0], [379.249207, 999.0], [380.252197, 336.0], [521.276978, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 412.0583 Da; putative annotation: N/A; putative formula: C24H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098439_n:scan:1176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339212", "EXTRACTSCAN": "17673", "SCANS": "17673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-4950000000-5755ff2518433e4771aa"}, "peaks": [[59.012299, 999.0], [71.012199, 237.0], [73.028, 422.0], [78.957397, 106.0], [83.048897, 104.0], [85.027802, 154.0], [87.043297, 96.0], [89.022903, 347.0], [96.958603, 171.0], [96.967903, 258.0], [99.043503, 197.0], [101.022903, 773.0], [103.038498, 416.0], [115.038597, 260.0], [119.033302, 141.0], [122.035797, 116.0], [125.023003, 507.0], [125.059196, 81.0], [131.033493, 226.0], [137.022598, 403.0], [143.033005, 329.0], [143.106094, 90.0], [151.038803, 169.0], [161.023407, 226.0], [161.132202, 268.0], [163.059906, 646.0], [165.018402, 124.0], [165.054794, 210.0], [167.034393, 143.0], [175.038696, 107.0], [181.049896, 116.0], [187.096802, 84.0], [187.112595, 146.0], [195.065094, 349.0], [203.036407, 87.0], [205.071106, 455.0], [205.122604, 858.0], [229.050201, 206.0], [243.031097, 191.0], [245.044907, 102.0], [249.113297, 679.0], [271.025085, 611.0], [275.056396, 88.0], [285.041412, 120.0], [287.057098, 126.0], [394.068115, 352.0], [407.078888, 113.0], [449.088501, 132.0], [575.119873, 235.0], [575.237122, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1726059 - 40.0 eV (delta mass: 344.0126 Da; putative annotation: N/A; putative formula: C13H13O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339213", "EXTRACTSCAN": "17674", "SCANS": "17674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-5da7dffa18480438fa53"}, "peaks": [[59.012501, 80.0], [61.987, 82.0], [71.012398, 53.0], [75.007301, 107.0], [78.957703, 53.0], [87.007401, 23.0], [89.023003, 90.0], [99.0075, 18.0], [101.023003, 34.0], [112.984299, 999.0], [113.023201, 22.0], [113.987801, 16.0], [118.965103, 21.0], [119.033798, 22.0], [129.018295, 31.0], [129.974899, 56.0], [159.028793, 12.0], [179.055206, 27.0], [195.050293, 365.0], [196.053696, 63.0], [196.946106, 54.0], [197.054703, 16.0], [198.037506, 31.0], [341.108887, 170.0], [342.113098, 25.0], [409.095215, 50.0], [425.06189, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 180.9545 Da; putative annotation: N/A; putative formula: H-1N5O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:5761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339214", "EXTRACTSCAN": "17675", "SCANS": "17675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4920000000-d9933a19c3f686cc7ce5"}, "peaks": [[57.033199, 22.0], [59.012501, 389.0], [61.987099, 41.0], [71.012398, 67.0], [72.991699, 74.0], [73.028099, 54.0], [75.007301, 119.0], [82.028397, 45.0], [83.012398, 29.0], [85.028099, 102.0], [87.007401, 87.0], [89.023003, 71.0], [99.007401, 26.0], [101.022903, 75.0], [113.023201, 54.0], [113.994904, 28.0], [126.018204, 45.0], [129.0186, 37.0], [131.033707, 243.0], [135.028595, 213.0], [144.029205, 65.0], [149.044403, 999.0], [150.047806, 57.0], [151.005997, 18.0], [151.050003, 19.0], [161.044601, 28.0], [163.023499, 25.0], [163.060303, 92.0], [165.039993, 38.0], [167.020294, 23.0], [171.026794, 30.0], [174.016495, 40.0], [177.0392, 18.0], [179.055695, 19.0], [191.054794, 61.0], [214.913696, 38.0], [216.989594, 20.0], [232.924301, 35.0], [254.906799, 146.0], [255.907501, 20.0], [256.904999, 24.0], [261.062714, 30.0], [274.8815, 100.0], [275.880493, 30.0], [276.880005, 23.0], [278.989105, 24.0], [292.891815, 29.0], [314.872986, 80.0], [315.872009, 21.0], [321.080994, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 34:2 (delta mass: 45.0199 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_C_Lip_Neg:scan:3419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339215", "EXTRACTSCAN": "17676", "SCANS": "17676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0190030000-2b8ebfc9c2f99939805b"}, "peaks": [[88.319397, 14.0], [91.869698, 14.0], [101.0168, 14.0], [102.956299, 17.0], [107.646896, 13.0], [119.726501, 14.0], [125.517097, 14.0], [134.763504, 16.0], [142.973999, 14.0], [147.278595, 14.0], [157.095596, 17.0], [173.408096, 170.0], [251.200806, 31.0], [253.216202, 999.0], [279.231812, 395.0], [280.017487, 16.0], [281.247711, 76.0], [283.263214, 23.0], [297.242188, 111.0], [358.44101, 17.0], [390.942108, 17.0], [420.2258, 15.0], [466.960205, 16.0], [467.835999, 16.0], [488.672791, 15.0], [505.694885, 16.0], [530.661926, 14.0], [533.455627, 702.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 206.0438 Da; putative annotation: N/A; putative formula: C8H6N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:3337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339216", "EXTRACTSCAN": "17677", "SCANS": "17677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g9-9611000000-6441f6e51a944a115cc7"}, "peaks": [[34.969601, 333.0], [44.998699, 333.0], [58.858299, 285.0], [59.013599, 999.0], [61.991199, 666.0], [63.594799, 285.0], [71.012398, 666.0], [72.991898, 285.0], [84.771599, 285.0], [85.024101, 666.0], [86.324898, 285.0], [87.001297, 285.0], [89.023804, 999.0], [101.027, 333.0], [111.007301, 285.0], [113.022797, 999.0], [119.035202, 666.0], [131.031403, 285.0], [131.446793, 285.0], [149.048492, 285.0], [157.031296, 285.0], [159.036606, 285.0], [161.036697, 285.0], [163.059998, 285.0], [179.052399, 285.0], [193.031693, 285.0], [219.006195, 285.0], [220.074493, 333.0], [221.065903, 285.0], [243.042007, 285.0], [343.092499, 285.0], [344.677002, 285.0], [367.127991, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1265.2953 Da; putative annotation: N/A; putative formula: C86H168O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1573.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-GM_n:scan:4712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339217", "EXTRACTSCAN": "17678", "SCANS": "17678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6970000000-3f4cd772ab819f341b01"}, "peaks": [[83.012901, 88.0], [85.028503, 26.0], [87.007896, 679.0], [88.011101, 12.0], [89.023598, 101.0], [94.028999, 13.0], [95.012604, 17.0], [96.044601, 17.0], [97.028603, 21.0], [98.060204, 24.0], [100.039398, 36.0], [101.023598, 116.0], [108.0448, 22.0], [109.028702, 23.0], [112.039703, 55.0], [113.023598, 119.0], [114.055298, 16.0], [115.002899, 17.0], [119.033997, 50.0], [122.060097, 14.0], [125.023499, 27.0], [126.055298, 84.0], [131.034302, 14.0], [136.039703, 13.0], [138.055405, 51.0], [139.0392, 10.0], [140.070801, 19.0], [142.050201, 126.0], [143.033997, 51.0], [150.055206, 29.0], [153.018494, 13.0], [154.050201, 224.0], [161.0448, 30.0], [166.050201, 21.0], [168.066101, 44.0], [170.045197, 46.0], [179.055695, 33.0], [180.065399, 15.0], [184.060806, 20.0], [202.071198, 20.0], [272.077515, 16.0], [290.087799, 999.0], [291.0914, 69.0], [305.039795, 13.0], [308.29541, 14.0], [364.123291, 17.0], [592.566772, 37.0], [593.563904, 13.0], [754.616089, 16.0], [916.661987, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1264.6844 Da; putative annotation: N/A; putative formula: C78H100N6OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1572.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:4604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339218", "EXTRACTSCAN": "17679", "SCANS": "17679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7980000000-b447232e1c180c0eb6e0"}, "peaks": [[80.049698, 18.0], [83.012901, 83.0], [85.028603, 23.0], [87.007797, 629.0], [87.014, 27.0], [89.023598, 97.0], [95.012497, 16.0], [97.028503, 23.0], [98.060097, 24.0], [100.0392, 38.0], [101.023499, 94.0], [109.028702, 13.0], [112.039299, 34.0], [113.023399, 127.0], [114.054703, 15.0], [119.033798, 47.0], [126.055298, 75.0], [136.038895, 21.0], [138.055099, 53.0], [140.071396, 16.0], [142.049896, 121.0], [143.033905, 49.0], [150.055298, 34.0], [153.700394, 15.0], [154.050095, 205.0], [155.143997, 14.0], [161.044693, 34.0], [166.049896, 14.0], [168.065506, 47.0], [170.044693, 43.0], [179.055099, 38.0], [180.066299, 15.0], [184.061401, 18.0], [194.0439, 14.0], [202.070694, 19.0], [206.327103, 13.0], [272.077209, 19.0], [281.246613, 21.0], [290.087585, 999.0], [303.232513, 30.0], [305.035492, 36.0], [339.248596, 15.0], [364.123596, 23.0], [377.964111, 14.0], [592.561401, 49.0], [642.58728, 15.0], [717.2453, 13.0], [754.612671, 15.0], [916.658081, 16.0], [921.870483, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 44.9472 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-10-ESIneg_01_30834:scan:1368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339219", "EXTRACTSCAN": "17680", "SCANS": "17680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9511000000-caeeb5d5cb951e05a502"}, "peaks": [[74.989403, 999.0], [79.956703, 141.0], [83.095398, 100.0], [89.024101, 538.0], [95.952202, 446.0], [96.184303, 123.0], [96.199303, 85.0], [96.5504, 160.0], [96.695801, 100.0], [96.9599, 579.0], [98.639297, 89.0], [98.958702, 123.0], [113.023903, 215.0], [119.035202, 431.0], [119.328201, 100.0], [160.723907, 249.0], [160.901596, 189.0], [161.044907, 119.0], [161.591202, 82.0], [161.752808, 149.0], [163.041107, 149.0], [179.054901, 327.0], [248.063904, 130.0], [250.046494, 215.0], [251.707504, 108.0], [298.979095, 141.0], [341.115112, 383.0], [386.056396, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 988.5252 Da; putative annotation: N/A; putative formula: C63H68N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1149.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339220", "EXTRACTSCAN": "17681", "SCANS": "17681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000010-3509fd1c9303b6331b63"}, "peaks": [[83.012802, 57.0], [85.028503, 213.0], [87.007698, 35.0], [89.023399, 415.0], [89.0298, 15.0], [95.012901, 100.0], [96.959602, 12.0], [97.028198, 55.0], [99.007698, 33.0], [99.944504, 14.0], [101.015503, 11.0], [101.023399, 455.0], [101.030998, 15.0], [111.008301, 13.0], [113.023499, 686.0], [119.033798, 59.0], [124.015602, 113.0], [125.023499, 108.0], [131.034195, 102.0], [137.023407, 11.0], [142.026505, 32.0], [143.034302, 107.0], [149.044907, 60.0], [161.0448, 999.0], [179.055603, 54.0], [217.071106, 10.0], [225.126297, 14.0], [259.081787, 12.0], [287.078308, 23.0], [305.086487, 12.0], [323.098907, 74.0], [499.342987, 11.0], [539.373474, 40.0], [551.375122, 24.0], [569.383484, 15.0], [605.409912, 17.0], [719.435181, 12.0], [731.440979, 15.0], [737.449585, 86.0], [749.445374, 34.0], [767.456726, 19.0], [779.458984, 20.0], [881.494324, 100.0], [899.302185, 15.0], [899.50293, 344.0], [941.512878, 107.0], [1043.541382, 59.0], [1061.557739, 81.0], [1103.567139, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 204.052 Da; putative annotation: N/A; putative formula: C4H9N6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:1711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339221", "EXTRACTSCAN": "17682", "SCANS": "17682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4591100000-33179fceaf5e5450a072"}, "peaks": [[59.014099, 228.0], [69.5084, 49.0], [71.014198, 129.0], [84.264397, 52.0], [89.024902, 140.0], [94.111504, 47.0], [96.907898, 52.0], [101.024803, 110.0], [112.3339, 46.0], [113.025597, 73.0], [127.001801, 378.0], [165.056107, 145.0], [191.108398, 58.0], [219.104294, 129.0], [234.240799, 51.0], [262.122101, 58.0], [263.093903, 999.0], [263.129486, 80.0], [263.166809, 67.0], [269.047302, 47.0], [311.058502, 49.0], [344.841797, 52.0], [381.148987, 140.0], [467.173492, 211.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"ADENOSINE 3',5'-DIPHOSPHATE\"\" (delta mass: 236.0776 Da; putative annotation: N/A; putative formula: C15H12N2O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_A1-A12_NEG:scan:1070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339222", "EXTRACTSCAN": "17683", "SCANS": "17683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-3965400000-cd25a60e9ef66136d5a3"}, "peaks": [[78.958504, 549.0], [96.969002, 152.0], [134.046402, 500.0], [135.049896, 19.0], [138.979401, 17.0], [146.984207, 18.0], [158.9245, 854.0], [173.519196, 34.0], [173.528503, 19.0], [174.979294, 174.0], [176.934998, 24.0], [192.989807, 68.0], [211.000504, 68.0], [254.945297, 34.0], [272.955994, 999.0], [273.95929, 40.0], [290.9664, 19.0], [328.043915, 661.0], [329.047089, 63.0], [346.054291, 284.0], [347.056488, 24.0], [408.01001, 523.0], [409.012909, 44.0], [426.020508, 279.0], [427.021698, 20.0], [540.052185, 94.0], [541.054688, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Tyr (delta mass: 172.0395 Da; putative annotation: N/A; putative formula: C6H9N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339223", "EXTRACTSCAN": "17684", "SCANS": "17684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290100000-f73f8dfcef8c64eab262"}, "peaks": [[89.026001, 71.0], [109.041901, 42.0], [113.028, 20.0], [117.021599, 13.0], [119.054199, 27.0], [127.052002, 119.0], [140.071594, 25.0], [141.069, 33.0], [164.065002, 13.0], [180.073303, 22.0], [181.056, 11.0], [183.120895, 17.0], [185.060699, 34.0], [221.100204, 17.0], [227.108398, 16.0], [228.106003, 22.0], [232.0923, 13.0], [247.108002, 133.0], [253.071594, 13.0], [273.088196, 10.0], [291.098907, 999.0], [293.1073, 14.0], [345.023987, 17.0], [437.096802, 13.0], [437.162903, 43.0], [481.118286, 36.0], [481.174194, 16.0], [481.225311, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 18.0438 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_100_1_neg:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339224", "EXTRACTSCAN": "17685", "SCANS": "17685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-2655dc0187d70f6fec7b"}, "peaks": [[61.179298, 14.0], [71.204498, 32.0], [73.290703, 41.0], [74.245796, 15.0], [79.178299, 41.0], [83.056297, 11.0], [85.045502, 22.0], [95.1772, 29.0], [96.096497, 152.0], [97.084099, 137.0], [99.076103, 16.0], [105.171402, 18.0], [110.041, 13.0], [111.082901, 41.0], [112.052002, 18.0], [113.135498, 12.0], [115.1259, 27.0], [124.117897, 67.0], [125.016701, 662.0], [126.060699, 32.0], [127.052696, 25.0], [129.093704, 20.0], [130.055801, 24.0], [138.0672, 51.0], [139.086807, 27.0], [140.052094, 19.0], [141.082504, 319.0], [142.133698, 35.0], [143.048492, 329.0], [143.997696, 20.0], [145.116699, 16.0], [151.110397, 12.0], [154.1129, 51.0], [155.046005, 14.0], [157.201508, 93.0], [158.992996, 14.0], [159.998596, 19.0], [164.302704, 74.0], [167.029907, 110.0], [168.042892, 670.0], [169.061096, 999.0], [170.027298, 89.0], [171.921204, 26.0], [177.087006, 11.0], [186.213303, 77.0], [187.151306, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 74.0483 Da; putative annotation: N/A; putative formula: C2H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048165TP84_1Philic_P3b10_01_14258:scan:1662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339225", "EXTRACTSCAN": "17686", "SCANS": "17686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7940000000-757660f3ea0b1f8c50a2"}, "peaks": [[17.962099, 85.0], [27.7957, 79.0], [41.998402, 80.0], [42.005699, 128.0], [43.0187, 98.0], [71.9897, 207.0], [74.007202, 999.0], [74.517601, 74.0], [76.001198, 75.0], [89.7686, 66.0], [91.056099, 261.0], [93.036499, 85.0], [96.960602, 408.0], [99.9869, 87.0], [103.030701, 120.0], [114.937599, 79.0], [117.035004, 123.0], [119.017403, 85.0], [123.020401, 67.0], [130.041199, 85.0], [155.026794, 69.0], [155.947403, 259.0], [156.057205, 90.0], [158.062103, 113.0], [171.060196, 745.0], [172.064804, 241.0], [173.055695, 176.0], [176.065002, 92.0], [183.057297, 94.0], [192.049698, 696.0], [192.964203, 89.0], [193.052795, 120.0], [197.039398, 121.0], [206.923203, 72.0], [209.166794, 66.0], [213.056793, 69.0], [214.912704, 202.0], [216.075302, 64.0], [218.923706, 107.0], [220.146606, 71.0], [224.934006, 85.0], [234.922699, 66.0], [242.151901, 64.0], [247.208298, 103.0], [270.145996, 89.0], [270.941803, 269.0], [273.109985, 110.0], [287.149689, 71.0], [288.953491, 238.0], [289.145813, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 114.0682 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:4844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339226", "EXTRACTSCAN": "17687", "SCANS": "17687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1988000000-95dd4433e1e7c7a71dfe"}, "peaks": [[59.012501, 46.0], [69.606697, 66.0], [71.012604, 29.0], [79.054001, 52.0], [91.0177, 42.0], [96.780998, 27.0], [107.049004, 108.0], [108.020401, 24.0], [119.012398, 76.0], [121.028099, 30.0], [125.095398, 28.0], [133.028198, 28.0], [135.007202, 26.0], [136.015503, 32.0], [143.049194, 55.0], [145.064697, 29.0], [149.023193, 60.0], [153.090805, 30.0], [157.064606, 79.0], [157.085907, 43.0], [159.080597, 38.0], [161.023193, 55.0], [163.002594, 385.0], [171.101593, 23.0], [172.051804, 103.0], [175.075104, 35.0], [177.018402, 82.0], [178.026306, 50.0], [185.060303, 25.0], [187.039093, 56.0], [187.075394, 184.0], [187.096207, 33.0], [188.047195, 32.0], [189.0186, 32.0], [201.055099, 47.0], [201.112503, 47.0], [203.070694, 433.0], [205.086197, 41.0], [210.016296, 41.0], [231.065903, 999.0], [257.08139, 37.0], [286.121613, 25.0], [301.144806, 50.0], [301.180695, 47.0], [313.069702, 40.0], [330.111115, 158.0], [345.098297, 59.0], [345.134094, 524.0], [345.172791, 170.0], [345.227905, 604.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[4-(Propan-2-yloxy)phenyl]quinoline-4-carboxylic acid (delta mass: 16.1361 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:5214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339227", "EXTRACTSCAN": "17688", "SCANS": "17688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0089000000-352de8a0920a29dc4d65"}, "peaks": [[91.018799, 28.0], [93.0345, 14.0], [108.021599, 14.0], [118.0298, 12.0], [158.097397, 19.0], [161.011703, 56.0], [205.0896, 11.0], [220.076797, 11.0], [223.063599, 12.0], [233.084503, 52.0], [234.092194, 18.0], [236.071594, 50.0], [239.095001, 17.0], [246.0923, 39.0], [247.100098, 34.0], [248.108002, 152.0], [250.087402, 10.0], [251.094894, 12.0], [260.108002, 23.0], [262.123596, 171.0], [264.102814, 27.0], [278.118408, 13.0], [290.082306, 201.0], [291.089905, 63.0], [306.113495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 102.0352 Da; putative annotation: N/A; putative formula: C3H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:6279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339228", "EXTRACTSCAN": "17689", "SCANS": "17689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1911320000-30d34d8fa5a527dde5ba"}, "peaks": [[89.023102, 113.0], [90.025703, 113.0], [91.1399, 113.0], [99.003799, 113.0], [101.022003, 396.0], [113.020401, 660.0], [115.034401, 113.0], [116.965698, 113.0], [119.037399, 113.0], [131.035294, 113.0], [143.033905, 264.0], [161.040894, 999.0], [162.0448, 113.0], [171.001099, 113.0], [179.0625, 396.0], [180.0681, 113.0], [219.0298, 113.0], [220.077194, 113.0], [259.023804, 113.0], [261.922485, 113.0], [281.086395, 113.0], [322.919708, 132.0], [341.120087, 132.0], [343.038391, 113.0], [345.095215, 113.0], [347.472412, 113.0], [383.116302, 132.0], [424.935608, 113.0], [425.141296, 132.0], [443.013092, 113.0], [443.119598, 132.0], [446.436188, 113.0], [449.854614, 113.0], [453.501404, 113.0], [457.027802, 113.0], [461.044495, 113.0], [467.154205, 113.0], [482.97171, 132.0], [485.194885, 113.0], [492.964905, 113.0], [503.186401, 113.0], [508.049805, 113.0], [516.9198, 113.0], [539.969177, 113.0], [542.859924, 113.0], [544.183594, 113.0], [545.233215, 113.0], [556.911926, 113.0], [571.96991, 113.0], [604.992004, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 115.8194 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.891000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:15-1:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339229", "EXTRACTSCAN": "17690", "SCANS": "17690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-9810000000-e694bb0138148c9b92f5"}, "peaks": [[59.014099, 76.0], [71.014, 135.0], [73.029701, 101.0], [85.0298, 92.0], [89.024803, 23.0], [92.9282, 999.0], [94.925201, 14.0], [95.014397, 14.0], [97.029198, 19.0], [101.024597, 269.0], [102.9571, 419.0], [112.986198, 71.0], [113.024498, 51.0], [159.231201, 13.0], [160.9151, 20.0], [163.061707, 428.0], [166.945496, 13.0], [170.945206, 27.0], [202.958801, 24.0], [208.041702, 63.0], [228.903793, 19.0], [297.13501, 108.0], [297.242889, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 280.2401 Da; putative annotation: N/A; putative formula: C18H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B8_Apple_Apple1:scan:3061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339230", "EXTRACTSCAN": "17691", "SCANS": "17691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9440300000-2c7315c4b56cf4706cfe"}, "peaks": [[55.9678, 13.0], [57.033699, 96.0], [59.013, 139.0], [69.033897, 33.0], [69.248199, 15.0], [71.013397, 331.0], [72.992302, 29.0], [73.0289, 16.0], [75.008102, 999.0], [84.183403, 14.0], [85.029198, 136.0], [87.008202, 161.0], [89.023903, 36.0], [97.029198, 30.0], [99.008904, 247.0], [102.232002, 13.0], [108.990303, 16.0], [111.009201, 56.0], [112.985497, 15.0], [115.039597, 17.0], [129.019394, 535.0], [141.020004, 34.0], [145.260696, 14.0], [159.029602, 66.0], [171.102997, 20.0], [177.039902, 390.0], [193.792099, 17.0], [195.052002, 22.0], [228.989304, 18.0], [244.800797, 17.0], [246.998901, 16.0], [255.2323, 157.0], [264.99231, 22.0], [279.201385, 28.0], [279.231812, 813.0], [290.987793, 19.0], [299.258209, 29.0], [301.217194, 37.0], [376.986298, 61.0], [384.483612, 16.0], [391.236115, 24.0], [393.23291, 24.0], [399.217285, 33.0], [411.23999, 23.0], [421.26001, 19.0], [436.999207, 23.0], [437.337402, 16.0], [457.177612, 65.0], [457.279114, 693.0], [457.344513, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 40.0 eV (delta mass: 198.0528 Da; putative annotation: N/A; putative formula: C9H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:1597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339231", "EXTRACTSCAN": "17692", "SCANS": "17692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-7903000000-6764b3ac121d564619c6"}, "peaks": [[50.027802, 188.0], [50.695702, 201.0], [59.012501, 999.0], [62.319599, 216.0], [71.012497, 375.0], [75.007698, 218.0], [89.023003, 211.0], [94.467697, 219.0], [99.007599, 333.0], [101.023003, 272.0], [109.064499, 872.0], [114.432701, 250.0], [153.054001, 510.0], [181.070496, 718.0], [197.044495, 625.0], [199.060898, 338.0], [215.054001, 326.0], [379.122589, 951.0], [379.162415, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 318.1843 Da; putative annotation: N/A; putative formula: C20H22N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_D4:scan:1099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339232", "EXTRACTSCAN": "17693", "SCANS": "17693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9700000000-d6d43689be3de24a3a57"}, "peaks": [[51.845001, 110.0], [54.146, 97.0], [55.470901, 86.0], [56.740601, 83.0], [59.013199, 601.0], [60.4772, 83.0], [68.103996, 101.0], [71.013298, 255.0], [74.444504, 100.0], [75.1399, 112.0], [85.029297, 161.0], [89.024101, 999.0], [101.0243, 375.0], [104.884804, 103.0], [110.944298, 125.0], [113.024399, 308.0], [119.035004, 160.0], [131.035095, 566.0], [139.018097, 112.0], [149.045303, 209.0], [179.056503, 111.0], [189.693893, 118.0], [191.055801, 271.0], [316.674713, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 82.0026 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:5397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339233", "EXTRACTSCAN": "17694", "SCANS": "17694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9701080000-57116d55ef770651519f"}, "peaks": [[53.393501, 33.0], [58.005299, 50.0], [59.013199, 269.0], [62.0298, 23.0], [69.033897, 24.0], [71.013298, 685.0], [72.992699, 75.0], [76.295502, 24.0], [80.916397, 36.0], [83.013298, 43.0], [84.021004, 24.0], [85.029198, 160.0], [87.008499, 73.0], [89.0242, 460.0], [93.431, 28.0], [95.014297, 25.0], [95.678101, 32.0], [101.024498, 295.0], [111.006798, 35.0], [112.0168, 52.0], [113.0243, 304.0], [119.034798, 56.0], [125.023697, 30.0], [135.045197, 156.0], [141.016998, 79.0], [142.102707, 24.0], [153.016907, 162.0], [165.017303, 46.0], [166.996597, 32.0], [179.034897, 199.0], [179.055801, 53.0], [183.027603, 77.0], [193.493301, 36.0], [323.097595, 49.0], [341.087708, 98.0], [345.077515, 57.0], [363.06839, 46.0], [430.614197, 33.0], [503.161407, 956.0], [515.387085, 36.0], [525.143677, 999.0], [577.34967, 36.0], [585.181519, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 76.016 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E2:scan:67", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339234", "EXTRACTSCAN": "17695", "SCANS": "17695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-9400000000-dc3456b6b572375d34ce"}, "peaks": [[57.033901, 51.0], [59.013199, 118.0], [71.0131, 47.0], [72.992401, 61.0], [75.008202, 999.0], [78.958504, 43.0], [80.9646, 29.0], [85.028999, 57.0], [87.008202, 61.0], [89.024002, 884.0], [91.028099, 16.0], [96.921898, 52.0], [96.959702, 185.0], [96.969299, 188.0], [99.008499, 51.0], [101.024101, 31.0], [105.019096, 185.0], [111.008598, 10.0], [119.035004, 17.0], [121.029404, 22.0], [129.019302, 161.0], [147.029907, 149.0], [164.838196, 15.0], [164.986801, 11.0], [165.040405, 748.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 122.0735 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339235", "EXTRACTSCAN": "17696", "SCANS": "17696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-6943000000-7d0bdfcfdd8bd9e7af2a"}, "peaks": [[57.0336, 155.0], [59.012901, 217.0], [71.012901, 188.0], [72.992203, 499.0], [73.028603, 413.0], [75.007797, 169.0], [81.033699, 152.0], [83.012802, 103.0], [85.028702, 199.0], [87.007797, 310.0], [87.044296, 150.0], [97.028198, 126.0], [99.044296, 172.0], [107.049301, 124.0], [109.028603, 135.0], [109.065598, 153.0], [111.044296, 150.0], [113.023598, 182.0], [121.0653, 107.0], [123.044502, 139.0], [123.080803, 135.0], [125.0597, 150.0], [127.039001, 152.0], [135.080902, 148.0], [137.060196, 243.0], [139.039505, 119.0], [139.075897, 244.0], [149.096405, 241.0], [151.076004, 248.0], [153.055405, 132.0], [165.092102, 119.0], [167.070908, 148.0], [177.091995, 223.0], [179.070694, 109.0], [191.106903, 152.0], [193.087204, 133.0], [195.065598, 103.0], [195.1026, 116.0], [209.081604, 102.0], [211.097397, 167.0], [219.858994, 487.0], [221.0811, 116.0], [239.091797, 153.0], [253.1073, 153.0], [271.119598, 154.0], [283.081512, 171.0], [297.098114, 289.0], [303.154114, 109.0], [315.108887, 999.0], [315.145691, 334.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 460.1564 Da; putative annotation: Kelampayoside A; putative formula: C20H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098462_n:scan:759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339236", "EXTRACTSCAN": "17697", "SCANS": "17697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05d0-9700000000-5fdd56c5f36d0c638420"}, "peaks": [[52.738998, 187.0], [57.7234, 185.0], [59.012299, 709.0], [59.399799, 183.0], [62.756802, 177.0], [71.012199, 635.0], [72.237099, 191.0], [76.704903, 243.0], [83.726799, 212.0], [89.022903, 987.0], [89.316101, 241.0], [91.900703, 413.0], [101.022903, 424.0], [119.033501, 411.0], [125.023003, 480.0], [129.472107, 251.0], [131.070099, 999.0], [161.080795, 420.0], [179.054794, 508.0], [228.319, 271.0], [317.933411, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 38.0639 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine61_Top10_NEG:scan:3691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339237", "EXTRACTSCAN": "17698", "SCANS": "17698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4r-9750000000-d560dc22ee03459c29ff"}, "peaks": [[59.012501, 224.0], [59.012901, 374.0], [59.013302, 458.0], [59.013802, 337.0], [59.014198, 182.0], [71.011902, 125.0], [71.012398, 400.0], [71.013, 699.0], [71.013603, 906.0], [71.014099, 689.0], [71.014702, 385.0], [71.015297, 102.0], [89.022499, 264.0], [89.0233, 567.0], [89.024101, 879.0], [89.024902, 833.0], [89.025703, 518.0], [89.026497, 223.0], [101.021301, 116.0], [101.022301, 336.0], [101.023201, 665.0], [101.0242, 999.0], [101.0252, 950.0], [101.0261, 585.0], [101.0271, 246.0], [119.032402, 98.0], [119.0336, 176.0], [119.034897, 218.0], [119.036102, 195.0], [119.0373, 126.0], [161.044495, 108.0], [161.046494, 112.0], [179.0504, 122.0], [179.052704, 287.0], [179.054901, 461.0], [179.057205, 481.0], [179.059494, 309.0], [179.061707, 143.0], [217.0224, 99.0], [217.025497, 264.0], [217.028503, 440.0], [217.031494, 492.0], [217.034607, 346.0], [217.037598, 188.0], [217.113403, 329.0], [217.116394, 583.0], [217.1194, 779.0], [217.122498, 628.0], [217.125504, 367.0], [217.128494, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 603.3795 Da; putative annotation: N/A; putative formula: C36H45N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.436000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339238", "EXTRACTSCAN": "17699", "SCANS": "17699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6921000500-a79bdf214fd03b4414ff"}, "peaks": [[59.0126, 230.0], [69.684799, 221.0], [71.012703, 290.0], [79.728104, 111.0], [80.811401, 136.0], [89.023102, 325.0], [101.0233, 433.0], [103.038696, 178.0], [112.9851, 144.0], [119.033302, 146.0], [143.034393, 285.0], [161.045502, 209.0], [163.060593, 322.0], [205.071304, 355.0], [263.430908, 139.0], [316.377991, 131.0], [378.409302, 133.0], [464.180786, 135.0], [736.430115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 176.0323 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep3:scan:558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339239", "EXTRACTSCAN": "17700", "SCANS": "17700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9723000000-b35e8a871b3f5deaab8f"}, "peaks": [[57.033199, 90.0], [59.0126, 636.0], [60.385101, 85.0], [68.293198, 71.0], [68.778603, 69.0], [68.987, 87.0], [71.012497, 519.0], [73.028198, 191.0], [74.242996, 76.0], [75.0075, 293.0], [83.012497, 99.0], [85.028297, 758.0], [87.007599, 446.0], [89.023102, 418.0], [99.0075, 158.0], [101.023102, 720.0], [103.002502, 150.0], [104.338501, 84.0], [106.611702, 73.0], [112.015404, 141.0], [113.023201, 927.0], [117.018303, 121.0], [119.033897, 102.0], [127.039001, 88.0], [129.017899, 135.0], [129.577499, 87.0], [131.028305, 93.0], [131.0336, 179.0], [161.0448, 131.0], [163.060303, 222.0], [177.075699, 138.0], [215.169006, 90.0], [220.915695, 80.0], [220.9478, 444.0], [220.961197, 300.0], [221.522903, 96.0], [298.995605, 97.0], [301.69281, 103.0], [339.093811, 999.0], [339.129608, 489.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 404.3137 Da; putative annotation: N/A; putative formula: C22H44O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:11686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339240", "EXTRACTSCAN": "17701", "SCANS": "17701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gki-9721100000-600946d9eb748076606a"}, "peaks": [[54.970798, 146.0], [55.2878, 131.0], [57.403301, 157.0], [57.746899, 150.0], [59.013, 491.0], [62.796101, 137.0], [65.940498, 150.0], [69.196701, 150.0], [69.925598, 138.0], [71.0131, 713.0], [73.028801, 256.0], [78.895401, 155.0], [78.958397, 339.0], [85.028999, 348.0], [87.008301, 160.0], [88.232597, 149.0], [88.868698, 151.0], [89.024002, 350.0], [91.9133, 302.0], [101.024101, 812.0], [105.145699, 155.0], [112.985703, 238.0], [113.024498, 373.0], [113.843399, 166.0], [114.669601, 186.0], [125.0242, 279.0], [128.690506, 197.0], [131.035004, 210.0], [169.014206, 999.0], [170.759399, 175.0], [186.601105, 176.0], [205.802307, 193.0], [221.561295, 181.0], [225.425293, 179.0], [254.524597, 194.0], [265.713013, 176.0], [267.517487, 178.0], [344.457214, 234.0], [357.246307, 225.0], [391.532593, 210.0], [392.651794, 167.0], [441.765991, 182.0], [465.083588, 187.0], [472.36441, 203.0], [508.137695, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 268.2039 Da; putative annotation: N/A; putative formula: C16H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:11424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339241", "EXTRACTSCAN": "17702", "SCANS": "17702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zi3-9723000000-2b868e11b8d547ce23a6"}, "peaks": [[51.280102, 141.0], [59.013302, 862.0], [60.755501, 163.0], [63.376301, 129.0], [66.122803, 151.0], [71.013397, 357.0], [71.760201, 136.0], [71.8433, 164.0], [73.029099, 403.0], [74.785896, 173.0], [75.5737, 172.0], [77.328598, 133.0], [87.0084, 154.0], [89.0243, 399.0], [91.039803, 474.0], [91.913696, 423.0], [101.0243, 891.0], [103.039902, 245.0], [105.102699, 225.0], [111.888, 176.0], [113.024597, 214.0], [120.587303, 172.0], [134.495193, 168.0], [151.003494, 380.0], [163.061295, 479.0], [163.256195, 178.0], [165.128494, 599.0], [199.223801, 175.0], [203.490295, 165.0], [206.686203, 201.0], [211.133301, 256.0], [213.224396, 159.0], [223.134003, 289.0], [250.248795, 184.0], [311.222412, 172.0], [315.502411, 181.0], [329.232788, 999.0], [330.237213, 337.0], [358.439606, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 110.0761 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_30:scan:22525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339242", "EXTRACTSCAN": "17703", "SCANS": "17703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930000000-44c8998679f0217e763d"}, "peaks": [[100.800598, 58.0], [126.021103, 835.0], [134.037994, 444.0], [151.069305, 164.0], [176.080704, 327.0], [176.087006, 286.0], [177.092102, 637.0], [177.092102, 841.0], [177.096405, 795.0], [177.096405, 812.0], [177.181, 58.0], [177.477203, 82.0], [177.610596, 64.0], [178.091599, 999.0], [178.106506, 409.0], [192.100098, 526.0], [192.113297, 58.0], [192.113297, 859.0], [192.117706, 438.0], [192.816498, 76.0], [192.970993, 64.0], [193.118896, 578.0], [193.121094, 64.0], [193.160904, 502.0], [208.144608, 432.0], [218.095596, 321.0], [218.0979, 689.0], [236.092194, 584.0], [236.104401, 906.0], [236.106796, 421.0], [236.109207, 643.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 178.0268 Da; putative annotation: N/A; putative formula: C9H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:7963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339243", "EXTRACTSCAN": "17704", "SCANS": "17704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-7950000000-decc689c0155653b4b2e"}, "peaks": [[59.012699, 999.0], [70.203697, 71.0], [71.012802, 156.0], [73.028603, 126.0], [89.0233, 205.0], [101.023003, 106.0], [113.023003, 76.0], [117.0336, 84.0], [136.786407, 62.0], [137.994705, 182.0], [139.674301, 83.0], [149.059998, 90.0], [153.680405, 71.0], [163.111801, 445.0], [175.039307, 421.0], [193.050293, 190.0], [195.1129, 93.0], [207.028397, 67.0], [221.042892, 90.0], [237.040298, 102.0], [249.039902, 82.0], [252.064301, 211.0], [267.053101, 190.0], [267.087097, 331.0], [267.160309, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 748.4518 Da; putative annotation: N/A; putative formula: C41H60N6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8469:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339244", "EXTRACTSCAN": "17705", "SCANS": "17705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-4921000002-c5cd6dadc4fd080f0740"}, "peaks": [[71.019699, 42.0], [85.029297, 200.0], [87.009003, 85.0], [95.019302, 42.0], [99.007896, 47.0], [99.043602, 339.0], [100.049797, 46.0], [101.024498, 529.0], [111.008301, 82.0], [111.044098, 126.0], [113.025101, 614.0], [119.034599, 243.0], [123.012497, 61.0], [125.0242, 265.0], [129.020096, 46.0], [131.035706, 89.0], [143.034393, 243.0], [149.047699, 138.0], [153.0522, 81.0], [159.024902, 154.0], [161.044296, 895.0], [162.047897, 66.0], [167.033905, 63.0], [168.037796, 39.0], [179.055496, 776.0], [181.046707, 47.0], [208.986893, 38.0], [221.068405, 384.0], [233.065796, 159.0], [235.0755, 74.0], [245.063202, 106.0], [263.079498, 496.0], [288.085907, 62.0], [323.10379, 507.0], [333.252808, 70.0], [584.98291, 49.0], [637.39917, 53.0], [799.447327, 229.0], [800.452576, 74.0], [844.306519, 40.0], [881.492188, 149.0], [943.491577, 725.0], [944.495117, 163.0], [945.507019, 61.0], [961.50647, 178.0], [1043.545044, 999.0], [1044.546875, 403.0], [1044.651978, 41.0], [1045.563599, 115.0], [1089.581787, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 318.1316 Da; putative annotation: N/A; putative formula: C14H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:84", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339245", "EXTRACTSCAN": "17706", "SCANS": "17706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9800200000-30645976db71004a4fca"}, "peaks": [[57.033798, 15.0], [59.013302, 696.0], [71.013199, 761.0], [72.992401, 12.0], [73.029198, 98.0], [78.958504, 17.0], [83.013496, 40.0], [85.028999, 100.0], [87.008301, 44.0], [89.0243, 999.0], [89.0289, 14.0], [96.959801, 128.0], [97.029404, 16.0], [99.008301, 13.0], [101.024498, 566.0], [111.008904, 55.0], [113.024696, 232.0], [119.034798, 83.0], [125.0243, 59.0], [131.035202, 505.0], [133.014999, 16.0], [143.035095, 32.0], [149.0448, 744.0], [161.024994, 26.0], [161.046402, 72.0], [179.057602, 13.0], [191.055695, 224.0], [219.029495, 10.0], [289.127411, 96.0], [293.09021, 46.0], [421.170593, 831.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 60.02 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:4872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339246", "EXTRACTSCAN": "17707", "SCANS": "17707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-3790000000-b6a79bafef665566f737"}, "peaks": [[42.995899, 428.0], [59.015499, 500.0], [69.032997, 428.0], [72.989403, 428.0], [82.024002, 428.0], [83.047997, 428.0], [89.0187, 428.0], [127.046402, 428.0], [128.031998, 428.0], [143.068298, 428.0], [151.079895, 428.0], [154.942703, 428.0], [161.0065, 428.0], [162.019196, 428.0], [164.007401, 428.0], [173.052399, 500.0], [181.004593, 428.0], [182.995407, 428.0], [187.0, 500.0], [188.940399, 428.0], [199.103394, 428.0], [201.029694, 428.0], [209.095505, 428.0], [211.077606, 500.0], [212.056702, 500.0], [221.092499, 428.0], [225.085007, 999.0], [226.461807, 428.0], [227.103104, 999.0], [238.007004, 428.0], [243.017807, 428.0], [270.768188, 428.0], [271.064301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 176.0844 Da; putative annotation: N/A; putative formula: C11H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_022:scan:1469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339247", "EXTRACTSCAN": "17708", "SCANS": "17708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-6920000000-f583572332ba48186ab1"}, "peaks": [[57.033901, 552.0], [59.012699, 999.0], [71.012703, 325.0], [72.991997, 827.0], [73.028603, 432.0], [75.007301, 320.0], [85.028099, 469.0], [87.007599, 605.0], [97.028603, 380.0], [110.0606, 273.0], [111.042397, 446.0], [113.0242, 386.0], [121.065201, 369.0], [123.043602, 556.0], [123.078102, 340.0], [135.0793, 541.0], [147.080902, 395.0], [149.058502, 309.0], [163.075104, 356.0], [175.077606, 544.0], [175.111206, 999.0], [177.089294, 413.0], [189.089905, 280.0], [191.104904, 335.0], [193.085999, 351.0], [201.091904, 420.0], [219.102203, 650.0], [237.110703, 310.0], [263.094391, 329.0], [369.117889, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 324.0842 Da; putative annotation: N/A; putative formula: C15H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339248", "EXTRACTSCAN": "17709", "SCANS": "17709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-a085c916ae6ca58d5dc2"}, "peaks": [[59.012501, 15.0], [71.012398, 21.0], [74.023003, 13.0], [85.028, 19.0], [87.007301, 16.0], [89.023102, 16.0], [91.8004, 49.0], [93.033096, 25.0], [101.023201, 18.0], [111.0438, 14.0], [112.984398, 20.0], [113.022797, 17.0], [113.034302, 26.0], [127.086502, 11.0], [128.033905, 14.0], [135.0439, 99.0], [137.023499, 63.0], [161.023407, 208.0], [166.085999, 11.0], [171.076508, 37.0], [173.044693, 32.0], [179.034103, 191.0], [189.018707, 41.0], [191.019302, 11.0], [191.055298, 999.0], [192.058594, 13.0], [323.078094, 59.0], [335.076385, 16.0], [353.111786, 12.0], [395.098602, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 83.0379 Da; putative annotation: N/A; putative formula: C4H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_25_HILICneg:scan:14141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339249", "EXTRACTSCAN": "17710", "SCANS": "17710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-8973060000-f0ace83e5758f1ea8c98"}, "peaks": [[59.014, 515.0], [63.2402, 89.0], [71.014397, 153.0], [73.029701, 136.0], [73.1045, 89.0], [89.024803, 135.0], [95.881897, 102.0], [100.040703, 295.0], [101.015099, 110.0], [101.025002, 405.0], [103.702599, 106.0], [113.024597, 225.0], [145.098206, 106.0], [158.514496, 116.0], [202.0737, 239.0], [221.066101, 596.0], [224.431396, 92.0], [262.095886, 210.0], [383.122009, 593.0], [416.413391, 111.0], [586.193176, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 373.1188 Da; putative annotation: N/A; putative formula: C21H11N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "552.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:13927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339250", "EXTRACTSCAN": "17711", "SCANS": "17711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9431070000-1962664e00a349e21b6f"}, "peaks": [[42.5481, 117.0], [56.6796, 106.0], [59.014099, 393.0], [64.722198, 110.0], [67.144699, 106.0], [68.9384, 103.0], [71.013901, 208.0], [85.421097, 106.0], [89.024902, 216.0], [101.024101, 121.0], [140.423599, 117.0], [167.9534, 243.0], [179.055801, 232.0], [212.101593, 129.0], [222.072098, 136.0], [223.072006, 114.0], [265.0784, 111.0], [330.006012, 253.0], [452.520813, 107.0], [505.171112, 179.0], [506.172302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 243.9421 Da; putative annotation: N/A; putative formula: C8H5O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:1301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339251", "EXTRACTSCAN": "17712", "SCANS": "17712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3910000000-fb16732decf3eda2efa9"}, "peaks": [[52.237701, 29.0], [55.231201, 26.0], [69.169998, 28.0], [71.050102, 134.0], [87.008499, 85.0], [99.925697, 409.0], [102.1166, 23.0], [116.928398, 899.0], [117.055603, 999.0], [127.597298, 25.0], [154.4189, 23.0], [213.462906, 184.0], [243.060394, 59.0], [304.887085, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 620.2439 Da; putative annotation: N/A; putative formula: C27H44N2O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "961.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3030:scan:214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339252", "EXTRACTSCAN": "17713", "SCANS": "17713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1926100000-5a04e2e3178939dc50af"}, "peaks": [[84.501404, 29.0], [85.034798, 42.0], [88.894897, 25.0], [89.023399, 76.0], [101.023903, 116.0], [113.022697, 71.0], [116.486099, 21.0], [119.036697, 106.0], [125.025497, 141.0], [126.795601, 21.0], [133.064301, 446.0], [133.447906, 16.0], [143.029999, 97.0], [149.063293, 61.0], [156.0327, 48.0], [161.022598, 25.0], [161.042206, 49.0], [162.046005, 26.0], [179.056396, 194.0], [180.055099, 32.0], [190.018402, 28.0], [202.046005, 16.0], [203.048599, 43.0], [221.0625, 181.0], [233.060806, 12.0], [245.061096, 24.0], [263.074799, 144.0], [263.123901, 30.0], [282.995392, 16.0], [293.064697, 20.0], [311.005493, 45.0], [322.937286, 13.0], [323.097504, 999.0], [323.457306, 15.0], [324.098602, 22.0], [326.124298, 13.0], [326.532104, 14.0], [457.172699, 171.0], [657.978088, 19.0], [806.969177, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 43.9999 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339253", "EXTRACTSCAN": "17714", "SCANS": "17714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-d8ee8ed41fa21d5b882c"}, "peaks": [[107.050797, 258.0], [108.0196, 40.0], [133.024796, 44.0], [134.028595, 56.0], [134.0392, 133.0], [135.040604, 999.0], [136.008896, 45.0], [151.038696, 47.0], [179.030502, 334.0], [179.066895, 154.0], [187.980698, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 520.3607 Da; putative annotation: N/A; putative formula: C27H52O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:2559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339254", "EXTRACTSCAN": "17715", "SCANS": "17715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9700203000-2ca59616ecdd7156e146"}, "peaks": [[71.012398, 821.0], [73.028, 337.0], [73.254097, 67.0], [76.864998, 55.0], [83.012199, 290.0], [85.027901, 480.0], [87.007301, 71.0], [89.022903, 416.0], [93.938301, 61.0], [95.012299, 87.0], [99.007103, 99.0], [101.023003, 999.0], [113.022797, 588.0], [119.033302, 94.0], [144.238495, 78.0], [159.028, 79.0], [161.0439, 221.0], [164.702103, 83.0], [179.055405, 74.0], [182.422699, 69.0], [271.010498, 64.0], [369.21109, 76.0], [473.346588, 666.0], [573.705383, 100.0], [597.91217, 85.0], [633.775513, 75.0], [635.402283, 795.0], [681.455872, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 342.1461 Da; putative annotation: N/A; putative formula: C12H26N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_D2:scan:861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339255", "EXTRACTSCAN": "17716", "SCANS": "17716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9512000000-9d9f75686701a7e9c1ae"}, "peaks": [[59.013199, 999.0], [71.013298, 422.0], [85.029602, 415.0], [89.0242, 662.0], [101.024002, 541.0], [134.156006, 287.0], [176.997299, 310.0], [177.142395, 302.0], [203.702499, 315.0], [359.150696, 416.0], [374.945587, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3-Cyclohexanedicarboxylic acid (delta mass: 25.9791 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_E:scan:770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339256", "EXTRACTSCAN": "17717", "SCANS": "17717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1900000000-a310ada03eae02e09dbf"}, "peaks": [[59.013, 165.0], [71.013199, 18.0], [74.024002, 18.0], [81.033997, 86.0], [91.054901, 81.0], [93.034103, 23.0], [97.011299, 60.0], [107.050201, 39.0], [109.065697, 666.0], [110.069, 39.0], [130.992599, 20.0], [140.951096, 19.0], [141.950195, 14.0], [152.894897, 24.0], [153.055603, 999.0], [153.091095, 15.0], [154.059204, 69.0], [196.985703, 43.0], [197.045303, 109.0], [197.081299, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 400.1516 Da; putative annotation: N/A; putative formula: C14H28N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:3469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339257", "EXTRACTSCAN": "17718", "SCANS": "17718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2717900000-85cade322d4974269dea"}, "peaks": [[51.425098, 28.0], [58.765701, 29.0], [59.012299, 74.0], [60.1768, 29.0], [71.877602, 33.0], [90.774498, 33.0], [93.553299, 35.0], [99.2155, 35.0], [105.255501, 32.0], [109.028297, 82.0], [110.221397, 36.0], [111.704697, 38.0], [112.984596, 55.0], [123.600998, 32.0], [134.420807, 33.0], [135.043793, 154.0], [137.0233, 63.0], [139.038605, 62.0], [148.955795, 36.0], [151.037903, 47.0], [177.054703, 57.0], [191.107407, 85.0], [258.931885, 94.0], [264.020813, 40.0], [311.128815, 137.0], [328.131805, 114.0], [339.123291, 177.0], [343.153992, 401.0], [403.175903, 999.0], [544.686523, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 321.1599 Da; putative annotation: N/A; putative formula: C10H25N7OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339258", "EXTRACTSCAN": "17719", "SCANS": "17719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4t-9801000000-173b8d752aa326be5cc4"}, "peaks": [[57.0331, 109.0], [58.028599, 529.0], [59.012402, 655.0], [65.353401, 72.0], [66.190903, 81.0], [67.7845, 68.0], [71.012497, 434.0], [72.991203, 81.0], [73.027901, 72.0], [75.007202, 294.0], [79.108299, 76.0], [85.027901, 956.0], [87.007401, 225.0], [89.022797, 231.0], [95.012199, 273.0], [97.027802, 100.0], [99.007401, 443.0], [99.050697, 88.0], [109.027901, 254.0], [113.022903, 801.0], [117.018303, 193.0], [121.027901, 345.0], [121.809196, 87.0], [126.091301, 283.0], [127.474297, 78.0], [128.244598, 98.0], [129.018494, 120.0], [132.133804, 96.0], [136.038895, 90.0], [143.978897, 76.0], [154.122406, 999.0], [198.112305, 761.0], [320.149689, 728.0], [353.6586, 84.0], [496.182404, 365.0], [496.22641, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-HYDROXYINDOLE (delta mass: 79.9535 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:PoolQC006_MX746106_negBA_postThackray0050:scan:137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339259", "EXTRACTSCAN": "17720", "SCANS": "17720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-7900000000-6dcf7863ebfcd9be10a8"}, "peaks": [[77.037102, 299.0], [79.955597, 777.0], [104.047203, 234.0], [120.046501, 125.0], [132.039795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 569.3187 Da; putative annotation: N/A; putative formula: C26H39N11O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "882.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_GA12_01_8209:scan:335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339260", "EXTRACTSCAN": "17721", "SCANS": "17721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0169000000-3eefcb448c7381fe212a"}, "peaks": [[163.077103, 25.0], [173.060593, 56.0], [175.039902, 19.0], [178.065094, 14.0], [189.054092, 37.0], [191.069702, 28.0], [201.092407, 68.0], [203.070908, 14.0], [204.078201, 12.0], [213.130402, 16.0], [214.099701, 12.0], [217.0849, 26.0], [227.073898, 12.0], [241.124603, 41.0], [251.069397, 18.0], [251.142197, 16.0], [252.078796, 35.0], [254.132401, 10.0], [267.103088, 20.0], [267.135986, 12.0], [269.15329, 67.0], [271.13031, 11.0], [279.105286, 19.0], [280.109314, 33.0], [285.116699, 25.0], [285.149109, 25.0], [295.135101, 219.0], [296.13559, 11.0], [311.127594, 13.0], [313.145203, 999.0], [314.148712, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 292.1519 Da; putative annotation: N/A; putative formula: C13H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:9331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339261", "EXTRACTSCAN": "17722", "SCANS": "17722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9713200000-52aad1a62c5a3124d549"}, "peaks": [[51.3848, 82.0], [51.811699, 61.0], [55.0182, 68.0], [55.342602, 59.0], [56.2062, 63.0], [59.0131, 392.0], [62.167198, 66.0], [65.723198, 62.0], [68.486702, 67.0], [71.013298, 565.0], [73.028801, 278.0], [85.029099, 231.0], [87.939102, 76.0], [89.024002, 240.0], [90.726997, 71.0], [91.9142, 245.0], [99.008598, 103.0], [101.0242, 999.0], [104.596397, 72.0], [113.024498, 356.0], [119.034897, 99.0], [125.0242, 114.0], [136.378403, 81.0], [150.039703, 75.0], [156.538101, 87.0], [161.045395, 340.0], [263.150085, 331.0], [300.027313, 277.0], [301.034912, 417.0], [314.093689, 94.0], [363.349915, 81.0], [369.403992, 83.0], [391.371613, 93.0], [400.000793, 83.0], [422.138794, 92.0], [425.201294, 258.0], [430.171295, 96.0], [433.076691, 139.0], [434.080292, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 220.8371 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.893000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:4762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339262", "EXTRACTSCAN": "17723", "SCANS": "17723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9600000000-f3d1af4dd2843a1423d3"}, "peaks": [[44.995899, 157.0], [51.022499, 67.0], [57.0322, 67.0], [57.798901, 79.0], [57.9743, 986.0], [58.536301, 67.0], [58.834499, 67.0], [59.012501, 758.0], [59.131401, 67.0], [60.017601, 79.0], [61.988899, 157.0], [70.800499, 67.0], [71.010002, 314.0], [72.014198, 79.0], [73.027901, 67.0], [74.028099, 67.0], [83.018402, 67.0], [85.027901, 236.0], [86.028702, 67.0], [86.745796, 67.0], [87.0065, 236.0], [88.008301, 67.0], [88.753403, 79.0], [89.021103, 999.0], [90.023697, 236.0], [97.021797, 79.0], [98.021103, 67.0], [99.008698, 79.0], [100.037697, 79.0], [101.022697, 157.0], [102.025299, 79.0], [113.021202, 803.0], [114.024498, 314.0], [115.042702, 79.0], [119.036697, 157.0], [131.0298, 157.0], [132.033905, 79.0], [141.014999, 79.0], [142.049896, 157.0], [143.034805, 157.0], [149.044998, 157.0], [150.0504, 79.0], [159.029404, 157.0], [160.064301, 157.0], [161.040207, 157.0], [162.052994, 157.0], [179.061707, 314.0], [180.057999, 236.0], [221.070007, 157.0], [340.128601, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1237.2674 Da; putative annotation: N/A; putative formula: C58H55N13O7S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1545.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SFG-GM_n:scan:3891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339263", "EXTRACTSCAN": "17724", "SCANS": "17724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6970000000-bcc4ad4a1443285e3511"}, "peaks": [[80.049698, 12.0], [83.012901, 83.0], [85.028603, 29.0], [87.007896, 697.0], [87.013, 11.0], [88.011299, 13.0], [89.023499, 105.0], [94.0289, 13.0], [95.012802, 16.0], [96.044601, 19.0], [97.028503, 24.0], [98.060303, 25.0], [100.039497, 38.0], [101.023598, 118.0], [108.044998, 26.0], [109.028503, 21.0], [112.039497, 62.0], [113.023697, 116.0], [114.054802, 15.0], [115.002701, 24.0], [119.033997, 51.0], [122.059601, 14.0], [125.023697, 18.0], [126.055397, 90.0], [131.034302, 15.0], [136.039505, 17.0], [138.055206, 42.0], [140.070999, 22.0], [142.050201, 120.0], [143.034195, 46.0], [150.055496, 28.0], [153.0186, 11.0], [154.050293, 224.0], [161.0448, 36.0], [166.0504, 19.0], [168.065796, 52.0], [170.045105, 48.0], [179.055496, 33.0], [180.066101, 20.0], [184.060806, 18.0], [194.045593, 11.0], [202.071503, 17.0], [272.077393, 19.0], [290.087891, 999.0], [291.091705, 71.0], [305.038605, 16.0], [364.123688, 15.0], [564.534485, 39.0], [726.587524, 19.0], [888.631714, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethylenediaminetetraacetic acid (delta mass: 119.9496 Da; putative annotation: N/A; putative formula: C6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D010d-14:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339264", "EXTRACTSCAN": "17725", "SCANS": "17725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052g-4390000000-f0beb5072c1774ec1890"}, "peaks": [[83.511597, 202.0], [88.039001, 400.0], [96.958702, 272.0], [157.097198, 217.0], [159.113602, 515.0], [247.092896, 258.0], [273.072113, 457.0], [291.084015, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 260.1384 Da; putative annotation: N/A; putative formula: C12H16N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E10_GE10_01_8433:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339265", "EXTRACTSCAN": "17726", "SCANS": "17726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01sl-0429480000-6f937b04aa0e771af567"}, "peaks": [[160.220505, 254.0], [183.990707, 183.0], [189.091293, 299.0], [257.119995, 188.0], [264.991913, 233.0], [327.163513, 719.0], [362.013489, 301.0], [380.983002, 266.0], [399.008209, 289.0], [481.246887, 755.0], [503.078094, 389.0], [523.276611, 154.0], [541.281128, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 338.1585 Da; putative annotation: N/A; putative formula: C15H30O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T1_neg_1:scan:790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339266", "EXTRACTSCAN": "17727", "SCANS": "17727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9300000000-4ca54ee48e4bcb8e7331"}, "peaks": [[54.936298, 139.0], [59.012798, 245.0], [61.271, 120.0], [71.012901, 233.0], [72.423103, 121.0], [72.991997, 327.0], [74.9935, 141.0], [83.012901, 221.0], [85.028198, 201.0], [87.007797, 319.0], [89.023499, 999.0], [99.007599, 474.0], [99.044098, 186.0], [103.288902, 124.0], [109.029099, 157.0], [113.023399, 729.0], [139.039001, 168.0], [162.597305, 112.0], [225.065704, 234.0], [233.875595, 117.0], [381.155914, 203.0], [427.113495, 145.0], [427.178894, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 669.5507 Da; putative annotation: N/A; putative formula: C35H71N7O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.607000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098387_n:scan:2849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339267", "EXTRACTSCAN": "17728", "SCANS": "17728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-055r-9430000000-3c831e7eef58c4d6b402"}, "peaks": [[51.255501, 163.0], [51.5924, 194.0], [51.851002, 158.0], [59.012199, 761.0], [71.012299, 249.0], [75.016998, 191.0], [85.936401, 218.0], [89.023102, 999.0], [101.022903, 496.0], [114.306503, 210.0], [119.033401, 294.0], [168.910599, 212.0], [179.054993, 269.0], [222.599503, 220.0], [256.469391, 237.0], [270.900513, 235.0], [276.642609, 253.0], [281.287811, 351.0], [382.333008, 295.0], [845.023071, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 768.1655 Da; putative annotation: N/A; putative formula: C37H39O12P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098431_n:scan:120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339268", "EXTRACTSCAN": "17729", "SCANS": "17729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000g-9400000000-0a843028a7effc5b6e45"}, "peaks": [[50.1511, 89.0], [59.012299, 345.0], [61.9869, 384.0], [66.807999, 103.0], [70.187302, 92.0], [71.0121, 290.0], [75.007103, 226.0], [87.0075, 103.0], [89.023102, 680.0], [92.926697, 768.0], [94.923698, 506.0], [96.958702, 999.0], [101.023003, 463.0], [105.017899, 200.0], [113.023003, 250.0], [119.033401, 166.0], [119.945396, 176.0], [132.966003, 127.0], [143.032898, 125.0], [177.2966, 110.0], [179.056198, 553.0], [195.050995, 168.0], [208.320908, 111.0], [221.065796, 182.0], [383.11969, 212.0], [752.494812, 136.0], [815.247681, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylidene)-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione (delta mass: 202.027 Da; putative annotation: N/A; putative formula: C4H6N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:2126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339269", "EXTRACTSCAN": "17730", "SCANS": "17730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvi-0696020000-4380151bf05f26c82437"}, "peaks": [[55.913601, 105.0], [122.843597, 94.0], [177.041107, 999.0], [201.018097, 219.0], [202.025406, 118.0], [217.797607, 269.0], [217.824203, 521.0], [234.015793, 113.0], [263.806091, 111.0], [276.088898, 212.0], [303.170105, 193.0], [304.082489, 370.0], [326.947693, 105.0], [332.078186, 335.0], [363.095795, 180.0], [428.619812, 98.0], [525.403625, 117.0], [529.469116, 138.0], [544.542786, 95.0], [558.574524, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 652.5418 Da; putative annotation: N/A; putative formula: C47H72O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.564000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:1450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339270", "EXTRACTSCAN": "17731", "SCANS": "17731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-6191000003-3684d8ac5ab81e453b0d"}, "peaks": [[70.296898, 14.0], [78.959, 999.0], [91.868401, 28.0], [96.969597, 302.0], [152.995804, 351.0], [223.001205, 173.0], [241.012207, 496.0], [241.032501, 17.0], [242.016205, 57.0], [259.024109, 55.0], [281.249786, 20.0], [283.264587, 810.0], [284.267212, 157.0], [285.261597, 23.0], [297.039886, 29.0], [329.248596, 334.0], [330.252411, 23.0], [419.256287, 31.0], [581.309692, 17.0], [691.671875, 16.0], [910.555115, 89.0], [911.566223, 557.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 298.1773 Da; putative annotation: N/A; putative formula: C13H18N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339271", "EXTRACTSCAN": "17732", "SCANS": "17732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tb-9504300000-1ad352e0e92b63c29e64"}, "peaks": [[55.0182, 24.0], [57.033901, 24.0], [58.005501, 22.0], [59.013302, 770.0], [65.349403, 11.0], [67.507599, 11.0], [69.034203, 17.0], [70.948402, 11.0], [71.013397, 524.0], [72.992699, 33.0], [73.029099, 167.0], [75.008499, 11.0], [75.264801, 11.0], [83.013496, 96.0], [85.029297, 278.0], [87.008598, 15.0], [89.0242, 24.0], [90.886398, 12.0], [95.013802, 39.0], [99.008797, 101.0], [101.024498, 410.0], [112.101997, 12.0], [113.024498, 198.0], [115.003304, 42.0], [121.745499, 11.0], [125.024597, 16.0], [131.035004, 344.0], [135.044907, 33.0], [136.155701, 13.0], [153.128998, 14.0], [159.030304, 27.0], [161.024597, 17.0], [161.045395, 93.0], [179.035797, 14.0], [244.932999, 12.0], [293.085205, 14.0], [315.18161, 999.0], [359.173004, 14.0], [412.798004, 12.0], [447.223602, 938.0], [507.246307, 19.0], [507.36319, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 86.0004 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:7918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339272", "EXTRACTSCAN": "17733", "SCANS": "17733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-2950000000-210357f205d2d890f0dd"}, "peaks": [[50.065399, 12.0], [50.844799, 16.0], [53.881699, 16.0], [55.5867, 14.0], [58.029202, 161.0], [58.4501, 14.0], [60.653301, 18.0], [65.128799, 14.0], [70.029198, 101.0], [86.690598, 14.0], [87.559097, 21.0], [91.055099, 89.0], [130.667603, 17.0], [147.045197, 252.0], [148.048798, 26.0], [148.434998, 17.0], [152.288193, 17.0], [155.093307, 17.0], [161.024506, 115.0], [163.040207, 17.0], [164.071701, 999.0], [165.069, 27.0], [165.0746, 105.0], [189.191498, 16.0], [192.006393, 28.0], [205.014694, 48.0], [206.018707, 23.0], [206.082199, 465.0], [206.091095, 30.0], [207.029694, 214.0], [207.066696, 19.0], [207.0858, 95.0], [218.9935, 31.0], [236.032898, 17.0], [249.004501, 65.0], [250.007507, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 222.0706 Da; putative annotation: N/A; putative formula: C6H15N4OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339273", "EXTRACTSCAN": "17734", "SCANS": "17734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ou-0003133490-d702fd18c91242f65fc6"}, "peaks": [[161.042099, 10.0], [179.050598, 99.0], [221.068497, 33.0], [323.100403, 69.0], [341.109009, 374.0], [383.120514, 209.0], [413.108093, 11.0], [443.141998, 311.0], [503.159698, 405.0], [545.171875, 57.0], [587.18042, 192.0], [605.190979, 81.0], [665.216919, 610.0], [707.223511, 476.0], [749.233521, 210.0], [749.28772, 45.0], [767.260803, 91.0], [798.257996, 46.0], [827.268188, 999.0], [827.304077, 79.0], [837.268127, 32.0], [887.282471, 269.0], [887.328186, 65.0], [887.358704, 33.0], [887.394104, 90.0], [887.428284, 73.0], [887.4646, 130.0], [887.707825, 16.0], [887.77533, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 210.1044 Da; putative annotation: N/A; putative formula: C15H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_D7:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339274", "EXTRACTSCAN": "17735", "SCANS": "17735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldr-9822220000-989fe8fc021757c172ad"}, "peaks": [[59.0131, 999.0], [66.041199, 166.0], [71.013397, 659.0], [73.029198, 174.0], [89.0243, 676.0], [95.131599, 175.0], [101.024803, 202.0], [108.760101, 168.0], [116.928902, 749.0], [118.924202, 221.0], [138.032806, 247.0], [142.321503, 181.0], [143.968094, 173.0], [150.612503, 201.0], [153.055893, 481.0], [200.701004, 172.0], [202.063797, 302.0], [233.082901, 268.0], [320.519287, 182.0], [336.850891, 193.0], [341.104889, 203.0], [388.683502, 230.0], [419.174011, 746.0], [516.88678, 199.0], [551.216614, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 37.9953 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:9308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339275", "EXTRACTSCAN": "17736", "SCANS": "17736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0002900000-27b475033f27be13d126"}, "peaks": [[119.046501, 24.0], [145.029297, 33.0], [290.187988, 32.0], [316.169403, 369.0], [317.173096, 70.0], [318.162811, 27.0], [436.224915, 999.0], [437.232086, 96.0], [437.282806, 23.0], [438.216003, 11.0], [438.234497, 96.0], [438.261292, 17.0], [458.226105, 41.0], [474.180298, 124.0], [474.201111, 62.0], [474.23819, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 378.1517 Da; putative annotation: N/A; putative formula: C21H22N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339276", "EXTRACTSCAN": "17737", "SCANS": "17737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0119100200-840c925f3d1a4b755b94"}, "peaks": [[89.024902, 22.0], [113.024803, 26.0], [125.027, 30.0], [131.035202, 18.0], [143.037201, 13.0], [161.0448, 48.0], [162.056396, 34.0], [179.055099, 68.0], [206.042099, 58.0], [215.101501, 12.0], [229.047699, 12.0], [251.1147, 98.0], [277.104187, 47.0], [293.126709, 14.0], [323.096893, 94.0], [335.138702, 93.0], [341.108887, 999.0], [341.168396, 20.0], [342.111603, 20.0], [347.122498, 20.0], [350.085785, 10.0], [383.125488, 137.0], [410.110199, 44.0], [423.179413, 17.0], [425.129913, 33.0], [441.167206, 23.0], [449.135498, 11.0], [452.109406, 11.0], [452.136414, 11.0], [467.16861, 12.0], [512.13623, 43.0], [525.109375, 12.0], [557.146484, 48.0], [557.196411, 25.0], [719.155579, 29.0], [719.186523, 47.0], [719.236328, 299.0], [719.309509, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 93.0497 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:85", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339277", "EXTRACTSCAN": "17738", "SCANS": "17738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9400000000-073b27cc07d9b1525240"}, "peaks": [[55.017601, 47.0], [56.020901, 56.0], [57.033298, 42.0], [58.004799, 30.0], [58.036598, 41.0], [59.009499, 35.0], [59.012501, 993.0], [60.0159, 497.0], [63.961201, 46.0], [67.028999, 31.0], [69.612503, 87.0], [71.008499, 31.0], [71.012497, 999.0], [72.0159, 909.0], [72.991798, 399.0], [73.028198, 185.0], [73.995102, 145.0], [74.031502, 153.0], [75.007401, 60.0], [79.955902, 88.0], [80.036903, 31.0], [80.963699, 49.0], [83.012497, 40.0], [84.0159, 83.0], [85.028099, 83.0], [86.031403, 180.0], [87.0075, 33.0], [89.023102, 337.0], [89.9767, 35.0], [90.026497, 337.0], [93.044601, 73.0], [94.028603, 48.0], [98.031502, 46.0], [101.023003, 399.0], [102.026497, 799.0], [105.000298, 43.0], [110.070999, 40.0], [112.050201, 67.0], [114.026001, 100.0], [120.036903, 40.0], [124.0084, 59.0], [132.037094, 59.0], [137.034698, 57.0], [138.102295, 38.0], [164.063293, 202.0], [165.993301, 41.0], [166.996094, 114.0], [182.020004, 244.0], [182.074203, 908.0], [182.090805, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 548.4092 Da; putative annotation: N/A; putative formula: C34H52N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.434000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096898_n:scan:2429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339278", "EXTRACTSCAN": "17739", "SCANS": "17739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-8940001000-cc9cf9c7c4bc227dd020"}, "peaks": [[59.012299, 686.0], [61.604801, 243.0], [71.0121, 653.0], [72.991501, 298.0], [89.022903, 999.0], [101.022903, 758.0], [120.964302, 255.0], [121.028503, 355.0], [125.095596, 353.0], [152.9944, 341.0], [171.101501, 614.0], [195.7323, 294.0], [244.277206, 304.0], [255.233307, 516.0], [287.18869, 282.0], [297.242493, 528.0], [392.456512, 327.0], [481.463989, 326.0], [621.163513, 299.0], [637.428101, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 2.0157 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G4:scan:101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339279", "EXTRACTSCAN": "17740", "SCANS": "17740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9700000000-985a63daac136e5c94a5"}, "peaks": [[59.013302, 221.0], [60.986301, 65.0], [71.013298, 316.0], [73.029099, 191.0], [78.958702, 95.0], [83.013603, 54.0], [85.029198, 65.0], [89.024101, 441.0], [96.958199, 999.0], [96.975998, 220.0], [97.029602, 48.0], [98.971802, 230.0], [101.0243, 468.0], [110.638397, 43.0], [113.024597, 87.0], [115.9291, 74.0], [119.035004, 75.0], [122.226196, 46.0], [131.035294, 60.0], [160.934204, 121.0], [161.045593, 237.0], [163.061096, 57.0], [166.027405, 187.0], [178.588699, 44.0], [181.050598, 64.0], [181.055603, 71.0], [181.072006, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltyramine (delta mass: 146.0581 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:2015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339280", "EXTRACTSCAN": "17741", "SCANS": "17741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0891000000-e4e759c30c73f804f541"}, "peaks": [[54.620399, 27.0], [63.070999, 26.0], [80.9636, 30.0], [86.694901, 32.0], [99.044403, 37.0], [108.044296, 38.0], [111.008003, 39.0], [111.044098, 170.0], [111.380501, 35.0], [125.059799, 29.0], [136.076294, 133.0], [137.060806, 40.0], [138.055206, 76.0], [138.091507, 53.0], [150.091904, 87.0], [164.870499, 34.0], [165.078094, 38.0], [175.063095, 224.0], [176.106995, 47.0], [178.086594, 297.0], [180.065903, 37.0], [180.102493, 284.0], [189.078903, 96.0], [204.102798, 999.0], [204.139008, 127.0], [219.1259, 259.0], [220.134598, 116.0], [236.127197, 36.0], [248.098495, 38.0], [248.129395, 120.0], [280.122986, 55.0], [292.085907, 45.0], [292.1203, 98.0], [303.134888, 32.0], [303.166809, 34.0], [321.744812, 30.0], [324.111603, 143.0], [324.148987, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 160.0515 Da; putative annotation: Massbank:PR307066 Coniferyl aldehyde; putative formula: C10H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:2616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339281", "EXTRACTSCAN": "17742", "SCANS": "17742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4900000000-4d1d3ab27702297fd490"}, "peaks": [[50.837399, 26.0], [51.8601, 32.0], [58.282299, 28.0], [59.012001, 487.0], [71.012001, 195.0], [73.027603, 222.0], [73.699303, 29.0], [75.383301, 32.0], [85.027603, 56.0], [87.007004, 61.0], [89.022697, 130.0], [101.022697, 241.0], [103.038399, 45.0], [115.038101, 37.0], [117.481796, 40.0], [152.046295, 47.0], [162.030594, 845.0], [163.059906, 131.0], [177.054306, 999.0], [177.068802, 63.0], [192.197296, 33.0], [226.983994, 37.0], [421.674103, 39.0], [422.146912, 42.0], [436.829987, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 108.058 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:2464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339282", "EXTRACTSCAN": "17743", "SCANS": "17743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9500000000-a53c211540195309dc4c"}, "peaks": [[55.017502, 36.0], [57.033199, 104.0], [57.495499, 14.0], [59.012501, 854.0], [67.017601, 25.0], [68.996696, 31.0], [71.012398, 503.0], [72.991699, 137.0], [73.027901, 55.0], [75.007301, 215.0], [79.956001, 30.0], [80.049202, 27.0], [80.963799, 42.0], [81.052299, 28.0], [83.012497, 32.0], [85.028, 727.0], [85.033203, 33.0], [87.007202, 264.0], [89.022903, 234.0], [91.439003, 13.0], [94.122398, 15.0], [95.012398, 197.0], [95.543999, 14.0], [97.028297, 31.0], [97.064301, 80.0], [99.007301, 329.0], [101.022903, 22.0], [103.002502, 80.0], [107.049004, 25.0], [110.035896, 33.0], [111.007301, 25.0], [113.022903, 523.0], [114.026398, 18.0], [115.0019, 89.0], [117.017998, 133.0], [124.038902, 21.0], [125.044296, 35.0], [125.059402, 999.0], [125.068802, 35.0], [129.017899, 93.0], [130.901306, 15.0], [149.059692, 86.0], [157.012894, 18.0], [175.0242, 44.0], [175.038803, 25.0], [177.054901, 65.0], [204.048904, 14.0], [221.044998, 43.0], [221.081604, 50.0], [301.092804, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 686.425 Da; putative annotation: N/A; putative formula: C47H59O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339283", "EXTRACTSCAN": "17744", "SCANS": "17744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7910000000-74ea9193fbe52904c072"}, "peaks": [[59.0126, 187.0], [60.465199, 23.0], [68.282303, 93.0], [71.012604, 239.0], [72.991898, 28.0], [81.627899, 24.0], [85.028198, 325.0], [87.0438, 999.0], [89.023201, 317.0], [96.056801, 26.0], [101.059601, 713.0], [113.023201, 763.0], [115.074997, 88.0], [127.012901, 30.0], [129.054504, 102.0], [131.033905, 770.0], [143.070297, 142.0], [149.044495, 55.0], [159.065308, 45.0], [173.080795, 70.0], [210.434799, 29.0], [219.087204, 78.0], [233.1026, 84.0], [253.217194, 310.0], [268.869995, 26.0], [460.652405, 27.0], [460.734314, 27.0], [540.941589, 27.0], [555.356628, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 115.0724 Da; putative annotation: N/A; putative formula: H5N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_19RF11832_NEG:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339284", "EXTRACTSCAN": "17745", "SCANS": "17745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-7d726ec59e7e83e38811"}, "peaks": [[69.1483, 17.0], [93.033096, 13.0], [107.048798, 41.0], [114.054703, 45.0], [121.028503, 25.0], [134.036102, 25.0], [135.043701, 61.0], [147.044495, 38.0], [148.052505, 12.0], [149.059906, 337.0], [163.039398, 15.0], [166.026398, 18.0], [169.013901, 12.0], [175.0383, 53.0], [193.050003, 999.0], [259.164093, 11.0], [308.117493, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339285", "EXTRACTSCAN": "17746", "SCANS": "17746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-9632000000-d7b5eb58b41540957fb0"}, "peaks": [[57.033298, 98.0], [59.0126, 436.0], [59.225101, 67.0], [61.477402, 62.0], [62.3181, 71.0], [63.8936, 65.0], [71.012604, 578.0], [73.028198, 126.0], [75.0075, 133.0], [76.969398, 63.0], [78.107498, 69.0], [85.028297, 546.0], [87.0075, 294.0], [89.0233, 234.0], [91.167503, 65.0], [93.8582, 77.0], [95.012497, 138.0], [99.0075, 131.0], [101.0233, 358.0], [111.585098, 63.0], [111.743896, 75.0], [113.0233, 999.0], [117.018097, 68.0], [120.109703, 69.0], [129.018005, 108.0], [134.711304, 75.0], [138.545593, 84.0], [143.033798, 76.0], [146.697906, 75.0], [161.0448, 216.0], [200.358093, 67.0], [218.108902, 169.0], [218.119202, 899.0], [255.797607, 69.0], [301.69751, 149.0], [339.093689, 654.0], [339.129395, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 80.0295 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339286", "EXTRACTSCAN": "17747", "SCANS": "17747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pc3-4980000000-ca4deba3c24b77e0498d"}, "peaks": [[59.014198, 82.0], [79.957298, 73.0], [80.964996, 646.0], [96.959999, 25.0], [122.037003, 21.0], [123.043404, 13.0], [125.022301, 13.0], [137.025696, 13.0], [143.950394, 14.0], [144.952103, 45.0], [149.0224, 60.0], [150.031693, 744.0], [151.0401, 21.0], [159.049606, 15.0], [161.058807, 11.0], [165.055206, 77.0], [165.070801, 22.0], [185.964005, 18.0], [186.960907, 22.0], [187.036301, 16.0], [191.035599, 12.0], [194.022003, 562.0], [203.070099, 31.0], [207.065201, 21.0], [209.044998, 999.0], [209.070908, 17.0], [217.098007, 21.0], [221.079498, 11.0], [228.973206, 61.0], [245.082504, 56.0], [288.996887, 95.0], [289.015198, 37.0], [289.072296, 120.0], [289.111298, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 58.0165 Da; putative annotation: N/A; putative formula: CH2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_10:scan:5777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339287", "EXTRACTSCAN": "17748", "SCANS": "17748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0900000000-fbbdc4ed6d450d565dd6"}, "peaks": [[117.8508, 71.0], [149.056595, 524.0], [177.0858, 382.0], [178.095901, 999.0], [192.119904, 565.0], [193.341995, 170.0], [193.439301, 228.0], [209.062607, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 761.238 Da; putative annotation: N/A; putative formula: C32H43NO20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "910.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339288", "EXTRACTSCAN": "17749", "SCANS": "17749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-4910100000-a2b05ab5c0e66686f95e"}, "peaks": [[64.236801, 345.0], [71.013, 843.0], [81.094398, 295.0], [85.028397, 424.0], [89.023804, 715.0], [101.023804, 686.0], [106.209999, 310.0], [107.993202, 330.0], [113.023697, 999.0], [123.307404, 364.0], [128.034302, 793.0], [131.034103, 794.0], [149.044296, 320.0], [164.941101, 292.0], [168.0047, 288.0], [186.258606, 349.0], [220.563095, 753.0], [286.249512, 434.0], [448.127808, 468.0], [476.159485, 355.0], [514.15033, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 125.0149 Da; putative annotation: N/A; putative formula: C4H4N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1688_Naive_gut_P79_20200815014730:scan:87", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339289", "EXTRACTSCAN": "17750", "SCANS": "17750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9220000000-960c2d2f663ee279158d"}, "peaks": [[56.7057, 19.0], [62.781101, 20.0], [78.954803, 650.0], [79.953102, 58.0], [85.882698, 21.0], [94.923599, 72.0], [96.968697, 999.0], [104.422302, 22.0], [124.0065, 355.0], [128.034805, 27.0], [138.979706, 48.0], [168.027695, 30.0], [199.001007, 36.0], [237.658997, 22.0], [259.0224, 495.0], [262.040985, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 50.0002 Da; putative annotation: N/A; putative formula: CH-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:3170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339290", "EXTRACTSCAN": "17751", "SCANS": "17751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-b667b719a03182168c62"}, "peaks": [[72.009003, 32.0], [88.040199, 11.0], [118.050903, 24.0], [128.071793, 20.0], [130.051102, 23.0], [147.045105, 135.0], [154.050903, 14.0], [160.061401, 36.0], [164.071594, 999.0], [172.061493, 30.0], [190.072296, 37.0], [198.040695, 11.0], [232.028793, 15.0], [232.059601, 18.0], [232.083099, 30.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 136.0365 Da; putative annotation: N/A; putative formula: CN10O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100642_neg:scan:399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339291", "EXTRACTSCAN": "17752", "SCANS": "17752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9320000000-0a08b7f88ef035de3778"}, "peaks": [[52.8848, 63.0], [56.692101, 70.0], [57.033798, 128.0], [59.0131, 795.0], [61.797001, 68.0], [70.573402, 66.0], [71.0131, 999.0], [72.992401, 144.0], [73.028702, 352.0], [75.008102, 342.0], [78.247597, 81.0], [78.252403, 68.0], [78.258102, 210.0], [78.262398, 99.0], [78.270798, 81.0], [78.902603, 73.0], [83.0131, 83.0], [84.657402, 72.0], [85.028999, 697.0], [87.0084, 671.0], [88.987503, 310.0], [89.024002, 227.0], [95.013298, 88.0], [99.008598, 211.0], [101.024101, 731.0], [103.003403, 242.0], [112.004303, 75.0], [113.024399, 602.0], [129.019394, 213.0], [133.014404, 175.0], [161.0457, 248.0], [166.094193, 83.0], [225.945297, 76.0], [251.076996, 825.0], [255.809601, 70.0], [297.082001, 698.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 332.2556 Da; putative annotation: N/A; putative formula: C15H28N10O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:3823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339292", "EXTRACTSCAN": "17753", "SCANS": "17753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8903000000-e4a8c869d14c3f175b87"}, "peaks": [[53.7253, 102.0], [56.2402, 101.0], [59.013, 413.0], [61.865601, 108.0], [71.0131, 398.0], [73.0289, 260.0], [78.377502, 261.0], [78.382103, 292.0], [81.298698, 105.0], [83.013802, 97.0], [101.0242, 835.0], [113.024399, 543.0], [161.045395, 999.0], [252.913605, 130.0], [271.869293, 116.0], [313.48941, 190.0], [313.526886, 672.0], [353.206604, 119.0], [447.294403, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 398.3033 Da; putative annotation: N/A; putative formula: C23H42O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:4608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339293", "EXTRACTSCAN": "17754", "SCANS": "17754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-9424010000-720cfbea09aca7e5f330"}, "peaks": [[59.013199, 408.0], [61.5984, 153.0], [71.013298, 560.0], [73.029198, 200.0], [74.680702, 137.0], [78.399597, 194.0], [78.406799, 615.0], [78.417099, 153.0], [83.013397, 153.0], [89.023804, 240.0], [96.959999, 153.0], [101.0242, 215.0], [113.025101, 217.0], [128.991104, 150.0], [133.050797, 325.0], [172.280899, 135.0], [174.490707, 151.0], [182.611801, 171.0], [235.083206, 507.0], [237.733902, 145.0], [267.268188, 228.0], [313.567291, 219.0], [313.621307, 999.0], [313.745789, 159.0], [397.725708, 187.0], [501.665985, 155.0], [503.360413, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 341.2566 Da; putative annotation: N/A; putative formula: C19H35NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:13142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339294", "EXTRACTSCAN": "17755", "SCANS": "17755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abm-9751000000-0ae710bbff20b9954f55"}, "peaks": [[53.289299, 122.0], [53.6469, 121.0], [54.707298, 150.0], [59.013199, 999.0], [62.4785, 129.0], [66.747704, 135.0], [71.013199, 546.0], [73.166298, 142.0], [79.599602, 131.0], [87.576897, 143.0], [89.024002, 674.0], [101.0243, 346.0], [103.677696, 146.0], [112.985703, 400.0], [113.024597, 203.0], [117.649597, 149.0], [119.035301, 413.0], [120.271301, 140.0], [134.195801, 158.0], [139.582703, 158.0], [160.628799, 177.0], [189.160294, 165.0], [195.727905, 159.0], [200.720306, 144.0], [203.719894, 173.0], [225.222504, 422.0], [257.859314, 194.0], [296.259308, 739.0], [297.262512, 221.0], [340.249298, 489.0], [341.251007, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 286.1574 Da; putative annotation: N/A; putative formula: C11H22N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ126_neg_1:scan:2695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339295", "EXTRACTSCAN": "17756", "SCANS": "17756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9640030000-b851bed9b40f4a8879e3"}, "peaks": [[57.033401, 257.0], [59.012798, 443.0], [71.012802, 164.0], [72.991997, 280.0], [73.028503, 211.0], [79.956398, 129.0], [80.915497, 115.0], [83.049103, 133.0], [85.028397, 215.0], [87.007698, 361.0], [96.959099, 168.0], [97.065002, 95.0], [99.007599, 132.0], [101.023102, 109.0], [109.064499, 134.0], [111.0438, 174.0], [112.984596, 137.0], [115.039101, 108.0], [116.928001, 188.0], [123.0439, 117.0], [123.080704, 122.0], [125.060097, 135.0], [127.075401, 106.0], [137.059692, 152.0], [139.038803, 114.0], [139.075607, 110.0], [143.263504, 105.0], [153.054596, 137.0], [175.111694, 132.0], [218.257095, 999.0], [273.148285, 108.0], [287.644989, 103.0], [303.15451, 218.0], [479.223297, 216.0], [505.2034, 120.0], [523.22052, 894.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 99.0681 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339296", "EXTRACTSCAN": "17757", "SCANS": "17757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-fe5e4815d3e0fc7bc496"}, "peaks": [[57.033001, 12.0], [59.012501, 201.0], [71.012199, 38.0], [72.987602, 15.0], [72.991699, 365.0], [73.028, 28.0], [75.007301, 32.0], [85.028, 47.0], [86.023102, 11.0], [87.007401, 22.0], [91.7976, 17.0], [91.802498, 18.0], [96.080597, 53.0], [101.023003, 51.0], [101.059402, 18.0], [103.002296, 78.0], [113.023102, 122.0], [116.070396, 999.0], [128.0103, 10.0], [128.033798, 23.0], [130.085999, 55.0], [138.090805, 16.0], [150.0914, 12.0], [158.081802, 64.0], [168.101807, 26.0], [172.096497, 13.0], [200.091705, 12.0], [212.092407, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 62.0007 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std1_7_21:scan:1878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339297", "EXTRACTSCAN": "17758", "SCANS": "17758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0159000000-1c5fddc285a55bc7e573"}, "peaks": [[85.066299, 12.0], [97.066101, 17.0], [121.030296, 15.0], [123.082603, 14.0], [139.076202, 17.0], [151.076706, 29.0], [153.092606, 26.0], [160.053299, 24.0], [161.061096, 20.0], [163.076904, 43.0], [179.071899, 21.0], [181.087296, 151.0], [189.129807, 14.0], [195.0672, 12.0], [195.102005, 30.0], [201.129303, 21.0], [213.128799, 31.0], [215.108002, 22.0], [217.124405, 16.0], [229.123703, 252.0], [231.139603, 38.0], [233.118698, 42.0], [245.118607, 27.0], [245.155807, 15.0], [245.191193, 20.0], [247.134399, 24.0], [253.160095, 26.0], [257.118805, 176.0], [257.155396, 14.0], [259.134613, 15.0], [261.185913, 33.0], [269.155487, 21.0], [271.13501, 37.0], [271.170898, 139.0], [273.150299, 14.0], [275.129303, 126.0], [287.165588, 186.0], [289.145813, 22.0], [289.181488, 83.0], [290.115601, 14.0], [297.149689, 41.0], [300.137299, 56.0], [301.145203, 15.0], [315.160797, 999.0], [331.154388, 21.0], [333.138306, 13.0], [333.171295, 275.0], [359.150085, 148.0], [377.160004, 916.0], [377.197113, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Azacytidine (delta mass: 45.9946 Da; putative annotation: N/A; putative formula: C3H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_90NEG:scan:1505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339298", "EXTRACTSCAN": "17759", "SCANS": "17759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-5490000000-280c9c90ab23a0dc9b68"}, "peaks": [[53.775299, 88.0], [55.498798, 92.0], [56.687599, 93.0], [60.123501, 81.0], [63.293499, 99.0], [68.556, 90.0], [69.082497, 78.0], [73.948898, 91.0], [75.058601, 94.0], [85.160004, 86.0], [94.824203, 93.0], [104.3815, 89.0], [110.025101, 362.0], [111.0205, 218.0], [116.766098, 104.0], [200.057297, 365.0], [200.287598, 106.0], [243.064102, 999.0], [260.177612, 95.0], [288.621307, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 212.0717 Da; putative annotation: N/A; putative formula: C9H13N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_5_G:scan:2103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339299", "EXTRACTSCAN": "17760", "SCANS": "17760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-026644354c4d850fd239"}, "peaks": [[59.012402, 17.0], [116.9272, 47.0], [119.015602, 22.0], [134.059906, 263.0], [135.063599, 59.0], [178.050201, 999.0], [179.053604, 255.0], [373.224792, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 108.0207 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339300", "EXTRACTSCAN": "17761", "SCANS": "17761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-3940000000-d1b4ec9f0b7424fc8eed"}, "peaks": [[50.406898, 27.0], [55.0186, 284.0], [58.786301, 30.0], [59.013599, 595.0], [62.024399, 34.0], [81.034401, 82.0], [85.150703, 30.0], [97.028999, 74.0], [111.008499, 54.0], [115.133499, 31.0], [123.008499, 234.0], [123.044899, 127.0], [125.024101, 999.0], [137.023895, 34.0], [149.0242, 44.0], [151.039505, 117.0], [167.032806, 40.0], [174.992096, 134.0], [175.033707, 31.0], [179.035095, 169.0], [197.045197, 602.0], [216.328506, 91.0], [238.950394, 72.0], [256.960693, 72.0], [257.042603, 27.0], [257.066193, 811.0], [257.097198, 49.0], [257.238403, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 407.1664 Da; putative annotation: N/A; putative formula: C25H22N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339301", "EXTRACTSCAN": "17762", "SCANS": "17762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-3900000000-152a392716b0194f5e7f"}, "peaks": [[83.013496, 11.0], [85.0289, 54.0], [86.032204, 12.0], [87.008301, 34.0], [89.023804, 999.0], [89.030403, 14.0], [90.027199, 133.0], [95.013298, 52.0], [101.023903, 495.0], [101.031998, 20.0], [102.027199, 63.0], [113.023804, 346.0], [114.027298, 69.0], [119.034401, 396.0], [120.037903, 60.0], [125.024101, 30.0], [126.027298, 11.0], [131.0345, 62.0], [132.038498, 15.0], [143.034393, 137.0], [144.037796, 39.0], [149.045105, 46.0], [150.049103, 14.0], [161.045197, 206.0], [162.048599, 45.0], [162.364395, 10.0], [165.055405, 22.0], [171.589005, 11.0], [173.543503, 270.0], [179.029907, 16.0], [179.055801, 923.0], [180.059402, 255.0], [181.061203, 27.0], [181.086502, 13.0], [196.068802, 11.0], [203.178299, 10.0], [314.115509, 14.0], [329.141998, 12.0], [330.143707, 43.0], [359.149811, 15.0], [360.154999, 58.0], [441.257385, 10.0], [492.198792, 19.0], [539.342773, 16.0], [540.219116, 25.0], [540.348389, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 325.1368 Da; putative annotation: N/A; putative formula: C10H11N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339302", "EXTRACTSCAN": "17763", "SCANS": "17763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-3900000000-d1544d0735cea59d971f"}, "peaks": [[58.196499, 22.0], [59.013599, 122.0], [62.304001, 20.0], [71.013702, 173.0], [73.029602, 201.0], [74.499001, 22.0], [83.013496, 47.0], [87.008499, 50.0], [89.0242, 202.0], [91.874199, 23.0], [92.063797, 35.0], [96.548798, 30.0], [96.555, 27.0], [97.029503, 229.0], [98.024597, 52.0], [101.024399, 623.0], [110.952202, 20.0], [113.024399, 229.0], [115.040001, 104.0], [116.035202, 560.0], [116.071701, 244.0], [117.019402, 36.0], [119.034798, 87.0], [123.609497, 26.0], [125.0243, 52.0], [135.030197, 73.0], [143.035004, 208.0], [150.035706, 23.0], [161.045502, 999.0], [179.056198, 173.0], [207.051102, 124.0], [252.8909, 30.0], [275.301208, 28.0], [282.643585, 28.0], [291.071808, 47.0], [333.068298, 26.0], [400.743896, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 153.0388 Da; putative annotation: N/A; putative formula: C2H7N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:1721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339303", "EXTRACTSCAN": "17764", "SCANS": "17764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9820000000-d0d30179bedbd9f14ba8"}, "peaks": [[59.012299, 538.0], [60.015598, 31.0], [61.986801, 107.0], [70.028198, 18.0], [71.0121, 44.0], [74.023102, 69.0], [78.9524, 20.0], [78.957497, 322.0], [88.038696, 61.0], [89.022797, 999.0], [90.0261, 25.0], [96.967697, 38.0], [98.022903, 27.0], [110.022697, 26.0], [114.054199, 374.0], [115.001602, 20.0], [116.033699, 100.0], [124.005798, 25.0], [127.049103, 27.0], [128.0336, 91.0], [130.060303, 25.0], [130.085495, 267.0], [131.033005, 39.0], [131.043594, 20.0], [142.049301, 23.0], [145.012497, 59.0], [148.041595, 34.0], [152.993896, 35.0], [153.028397, 76.0], [160.0224, 30.0], [160.059692, 250.0], [168.041199, 322.0], [181.096298, 23.0], [181.961807, 28.0], [182.953705, 23.0], [183.013504, 45.0], [197.982803, 61.0], [199.106598, 29.0], [200.911102, 24.0], [224.020798, 24.0], [224.101807, 27.0], [225.086594, 41.0], [241.861099, 29.0], [241.982697, 89.0], [242.032806, 41.0], [242.076294, 168.0], [242.102203, 109.0], [242.1465, 23.0], [242.179596, 24.0], [242.218903, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 57.691 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.763000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_157NEG:scan:493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339304", "EXTRACTSCAN": "17765", "SCANS": "17765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-7940000000-c599079f210fed758812"}, "peaks": [[51.496498, 52.0], [60.595001, 48.0], [62.487301, 47.0], [71.014198, 91.0], [74.962402, 53.0], [85.0299, 119.0], [87.009499, 999.0], [89.025002, 82.0], [92.928802, 247.0], [101.025101, 227.0], [113.0252, 61.0], [115.041, 53.0], [116.973198, 109.0], [125.874397, 56.0], [126.020599, 52.0], [128.973602, 82.0], [131.036194, 92.0], [144.031494, 75.0], [144.968704, 521.0], [145.015503, 238.0], [149.046906, 65.0], [173.475601, 98.0], [177.042297, 287.0], [179.057999, 96.0], [190.928497, 79.0], [206.149704, 52.0], [226.024399, 47.0], [234.918396, 67.0], [255.777802, 46.0], [267.07489, 746.0], [288.932098, 60.0], [325.033691, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:12745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339305", "EXTRACTSCAN": "17766", "SCANS": "17766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6290000000-4ab818d35bcc3fecb755"}, "peaks": [[48.258701, 19.0], [59.014, 274.0], [61.780102, 20.0], [71.014, 139.0], [73.0298, 66.0], [85.029503, 64.0], [86.672401, 21.0], [89.024498, 190.0], [97.030403, 24.0], [101.024696, 88.0], [113.024803, 50.0], [115.040001, 46.0], [119.035004, 30.0], [131.035797, 26.0], [149.0466, 31.0], [253.093796, 72.0], [270.988708, 25.0], [271.05191, 24.0], [271.10379, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 654.1635 Da; putative annotation: N/A; putative formula: C31H42O5S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339306", "EXTRACTSCAN": "17767", "SCANS": "17767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9810100400-5fcddf3eea975b9568a9"}, "peaks": [[57.033501, 56.0], [59.012501, 321.0], [61.824799, 52.0], [61.9869, 147.0], [71.012398, 999.0], [72.9916, 310.0], [73.028198, 58.0], [83.012604, 122.0], [85.028099, 452.0], [87.007301, 185.0], [89.023003, 229.0], [97.027901, 83.0], [99.007401, 91.0], [101.023201, 126.0], [107.008598, 60.0], [111.0075, 150.0], [112.015404, 122.0], [113.023102, 489.0], [125.022499, 52.0], [127.038399, 56.0], [129.018005, 337.0], [131.033798, 227.0], [143.395096, 51.0], [147.028793, 226.0], [149.044205, 52.0], [151.060104, 215.0], [154.995697, 61.0], [166.995407, 207.0], [169.011398, 119.0], [173.044907, 391.0], [191.055801, 56.0], [197.241104, 62.0], [205.072296, 61.0], [210.776794, 53.0], [211.021606, 62.0], [219.0504, 69.0], [229.034302, 64.0], [245.065903, 74.0], [253.033798, 61.0], [266.792908, 59.0], [301.054596, 157.0], [361.075012, 157.0], [403.084991, 297.0], [404.090912, 75.0], [445.103699, 74.0], [535.130127, 145.0], [737.237, 415.0], [738.235779, 96.0], [759.218628, 903.0], [760.222595, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 121.0533 Da; putative annotation: N/A; putative formula: C7H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:1995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339307", "EXTRACTSCAN": "17768", "SCANS": "17768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-876ca60b6b6792355e3d"}, "peaks": [[57.033298, 98.0], [59.012501, 502.0], [59.552399, 89.0], [60.9245, 104.0], [61.259602, 87.0], [63.523102, 116.0], [71.012398, 368.0], [75.007301, 262.0], [81.3853, 127.0], [85.028198, 657.0], [87.0075, 207.0], [89.023003, 121.0], [94.196297, 119.0], [95.012703, 155.0], [96.958702, 461.0], [99.007401, 222.0], [113.023102, 365.0], [117.017899, 150.0], [123.031601, 201.0], [138.055206, 999.0], [190.7509, 107.0], [194.043793, 167.0], [206.036301, 130.0], [224.084106, 120.0], [239.827805, 107.0], [289.910095, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 304.2436 Da; putative annotation: N/A; putative formula: C20H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_1_NEG_C18:scan:10521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339308", "EXTRACTSCAN": "17769", "SCANS": "17769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9301000000-fcbe1879564bf42f6f92"}, "peaks": [[57.0345, 151.0], [59.013802, 233.0], [68.359596, 163.0], [71.013603, 469.0], [71.882301, 146.0], [73.023598, 146.0], [75.008499, 999.0], [85.029297, 675.0], [87.008797, 207.0], [113.024399, 461.0], [116.385002, 139.0], [116.482803, 138.0], [116.928596, 207.0], [124.702698, 134.0], [178.279694, 184.0], [195.023407, 146.0], [226.0569, 143.0], [231.389008, 157.0], [303.233307, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 161.0483 Da; putative annotation: N/A; putative formula: C9H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:44_0_M_Control_D8_Neg:scan:3132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339309", "EXTRACTSCAN": "17770", "SCANS": "17770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0901000000-f061be6b08828a3f839b"}, "peaks": [[71.012299, 18.0], [72.007401, 73.0], [78.033302, 17.0], [80.049103, 11.0], [88.038696, 11.0], [91.053802, 12.0], [94.028297, 31.0], [96.044197, 10.0], [98.0233, 15.0], [108.0439, 61.0], [114.054802, 26.0], [116.070297, 16.0], [120.0438, 28.0], [122.023399, 48.0], [124.038902, 90.0], [128.033905, 21.0], [128.070404, 15.0], [129.017899, 25.0], [129.054306, 15.0], [130.085999, 57.0], [135.031403, 12.0], [137.046906, 78.0], [138.054703, 297.0], [140.070099, 10.0], [142.0858, 11.0], [143.117905, 10.0], [145.039307, 36.0], [147.0439, 473.0], [152.070297, 13.0], [158.047501, 13.0], [164.070602, 999.0], [168.065201, 38.0], [169.097198, 18.0], [177.066193, 23.0], [178.050003, 11.0], [195.076706, 54.0], [201.112198, 16.0], [206.097107, 11.0], [213.124298, 29.0], [224.108093, 10.0], [249.103394, 31.0], [256.134094, 12.0], [271.144989, 17.0], [281.1315, 29.0], [283.166992, 33.0], [299.165009, 54.0], [307.174103, 21.0], [343.129791, 345.0], [343.212585, 12.0], [343.249115, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 462.3311 Da; putative annotation: N/A; putative formula: C24H50N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:3097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339310", "EXTRACTSCAN": "17771", "SCANS": "17771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-7900000000-776f55fb42eb0521eb5d"}, "peaks": [[50.465099, 69.0], [55.666599, 68.0], [58.4394, 71.0], [59.013401, 999.0], [68.995201, 548.0], [69.643097, 65.0], [71.0131, 744.0], [87.5504, 81.0], [89.0242, 917.0], [97.065697, 89.0], [99.5121, 69.0], [100.9608, 115.0], [101.0243, 465.0], [111.081596, 366.0], [112.985802, 750.0], [113.024597, 351.0], [119.034798, 354.0], [125.097198, 715.0], [151.602402, 84.0], [158.777298, 77.0], [161.046402, 129.0], [164.928207, 102.0], [174.956802, 90.0], [179.055206, 552.0], [187.098007, 438.0], [295.846313, 89.0], [323.011597, 84.0], [368.892609, 80.0], [435.152008, 83.0], [456.502686, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 37.8005 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.925000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097058_n:scan:100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339311", "EXTRACTSCAN": "17772", "SCANS": "17772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h4t-9763000000-92f9d68f72f8f1d7debd"}, "peaks": [[59.012299, 614.0], [71.012299, 695.0], [72.015404, 150.0], [73.027901, 467.0], [74.031403, 229.0], [78.243698, 138.0], [78.957497, 999.0], [83.012299, 173.0], [89.022903, 983.0], [90.026497, 295.0], [92.9263, 318.0], [94.923599, 429.0], [96.958702, 325.0], [96.968102, 672.0], [97.028099, 187.0], [98.031197, 140.0], [101.023003, 940.0], [102.026299, 258.0], [108.900497, 379.0], [113.022903, 304.0], [119.033096, 302.0], [120.036201, 144.0], [154.914795, 502.0], [161.044296, 728.0], [162.048294, 393.0], [163.049698, 342.0], [170.901398, 480.0], [179.055298, 525.0], [180.058105, 208.0], [181.060104, 237.0], [212.874298, 263.0], [221.066498, 414.0], [222.070206, 572.0], [222.904495, 776.0], [223.071304, 229.0], [228.850693, 554.0], [230.848602, 334.0], [238.882996, 536.0], [256.899994, 429.0], [268.907806, 154.0], [296.855713, 818.0], [306.880188, 221.0], [312.829315, 666.0], [342.111694, 309.0], [343.11969, 250.0], [344.783997, 177.0], [362.833191, 182.0], [380.088287, 426.0], [380.819, 238.0], [381.090393, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin:scan:2078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339312", "EXTRACTSCAN": "17773", "SCANS": "17773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0219000000-0369e28163a539a42f1d"}, "peaks": [[54.187901, 25.0], [71.728104, 24.0], [80.673599, 29.0], [92.905197, 24.0], [94.032402, 23.0], [109.738602, 27.0], [136.015701, 174.0], [151.0392, 582.0], [218.058899, 50.0], [219.159302, 184.0], [233.081802, 205.0], [247.082596, 29.0], [322.075409, 80.0], [335.092499, 136.0], [336.09491, 228.0], [337.099213, 999.0], [338.109009, 240.0], [351.123505, 101.0], [351.2164, 50.0], [352.126099, 39.0], [353.13089, 497.0], [382.147491, 31.0], [397.170013, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 551.5306 Da; putative annotation: N/A; putative formula: C36H65N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.553000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087619:neg_btwt_paa_2_sphingo_ddms2:scan:14563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339313", "EXTRACTSCAN": "17774", "SCANS": "17774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-1090000020-41da58fb091518631b44"}, "peaks": [[78.959099, 264.0], [96.969597, 46.0], [152.995895, 17.0], [223.001694, 10.0], [241.0121, 999.0], [241.217407, 39.0], [242.220596, 20.0], [259.022614, 514.0], [269.248901, 34.0], [270.252197, 28.0], [542.309692, 18.0], [584.321472, 18.0], [630.488708, 14.0], [648.498718, 24.0], [810.553589, 481.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 675.6168 Da; putative annotation: N/A; putative formula: C43H81NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.673000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8955:TQC17_MS2_DDA_x1_NEG_povtor:scan:3508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339314", "EXTRACTSCAN": "17775", "SCANS": "17775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-6900000040-e53f6a536a74ccbc0245"}, "peaks": [[61.3713, 27.0], [69.130302, 27.0], [71.012299, 341.0], [72.991699, 31.0], [73.7314, 29.0], [74.666397, 29.0], [85.027603, 30.0], [87.588097, 33.0], [89.022797, 867.0], [89.8545, 54.0], [92.355698, 60.0], [93.468399, 32.0], [101.017403, 44.0], [101.023003, 571.0], [113.023003, 205.0], [119.033401, 465.0], [131.033493, 41.0], [143.033096, 89.0], [149.043793, 84.0], [159.150101, 32.0], [161.044601, 182.0], [176.478394, 30.0], [179.055405, 255.0], [186.033295, 36.0], [365.34079, 45.0], [603.91217, 37.0], [646.613525, 107.0], [808.666321, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 152.0477 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_040:scan:1837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339315", "EXTRACTSCAN": "17776", "SCANS": "17776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-7900000000-58cd44e29c9741fb0613"}, "peaks": [[57.033199, 527.0], [59.012501, 999.0], [71.012703, 358.0], [71.049202, 317.0], [72.9916, 788.0], [73.028198, 819.0], [75.007004, 404.0], [79.955902, 223.0], [80.963699, 463.0], [83.0485, 345.0], [85.027603, 570.0], [87.007103, 933.0], [87.043404, 471.0], [95.012901, 347.0], [95.048401, 284.0], [97.027496, 240.0], [97.0644, 379.0], [99.043701, 339.0], [101.024101, 360.0], [107.048302, 402.0], [109.028099, 257.0], [109.065002, 222.0], [111.0075, 251.0], [111.043198, 347.0], [111.079102, 427.0], [113.022598, 687.0], [113.059502, 266.0], [115.038101, 280.0], [117.0177, 479.0], [121.063499, 222.0], [123.0438, 229.0], [123.079803, 270.0], [125.023499, 201.0], [125.059196, 712.0], [127.039101, 217.0], [131.033401, 230.0], [135.079697, 371.0], [137.058701, 315.0], [137.095703, 228.0], [139.038193, 196.0], [139.074905, 438.0], [149.095001, 357.0], [151.075302, 293.0], [151.110901, 529.0], [153.052597, 240.0], [165.089798, 244.0], [167.070999, 213.0], [169.050003, 265.0], [177.089096, 515.0], [195.100098, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acetylaniline (delta mass: 43.9879 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:3016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339316", "EXTRACTSCAN": "17777", "SCANS": "17777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-5900000000-cfac6643dbcc093ef610"}, "peaks": [[71.014099, 21.0], [89.024902, 12.0], [92.0513, 999.0], [93.054703, 39.0], [106.067299, 30.0], [134.061493, 968.0], [135.064804, 56.0], [136.040405, 400.0], [137.044006, 18.0], [178.048996, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-8-ol (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_A_Nov_m3:scan:772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339317", "EXTRACTSCAN": "17778", "SCANS": "17778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-3f656723641b8f3e22bd"}, "peaks": [[59.008598, 18.0], [78.954803, 80.0], [79.953102, 36.0], [84.042198, 35.0], [87.005997, 14.0], [87.922501, 25.0], [88.037498, 18.0], [89.0215, 41.0], [96.968697, 72.0], [97.064796, 19.0], [98.060204, 21.0], [100.952599, 27.0], [103.919403, 34.0], [104.9272, 32.0], [109.028503, 233.0], [112.039497, 19.0], [115.019897, 77.0], [116.049698, 19.0], [116.9636, 24.0], [117.035599, 25.0], [120.044403, 28.0], [122.0243, 15.0], [125.096298, 113.0], [129.054901, 41.0], [131.037003, 35.0], [132.044907, 33.0], [132.916794, 18.0], [142.0504, 50.0], [144.044693, 999.0], [144.922104, 16.0], [144.958603, 155.0], [145.048203, 95.0], [146.023895, 32.0], [146.060303, 15.0], [147.031799, 68.0], [148.042892, 53.0], [158.944, 18.0], [159.031403, 21.0], [159.892807, 19.0], [160.039703, 119.0], [160.8918, 19.0], [164.034393, 17.0], [187.040405, 47.0], [187.095398, 55.0], [188.034607, 118.0], [188.060593, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 108.0576 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_038:scan:1775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339318", "EXTRACTSCAN": "17779", "SCANS": "17779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pka-9800000000-a40ea93d7e7588cadeee"}, "peaks": [[54.725201, 175.0], [57.033298, 717.0], [59.0126, 999.0], [69.033501, 248.0], [71.012604, 317.0], [71.048401, 237.0], [72.9916, 738.0], [73.028198, 574.0], [75.007599, 231.0], [80.9645, 281.0], [83.049004, 249.0], [85.028099, 328.0], [87.0075, 419.0], [87.043602, 212.0], [95.049301, 223.0], [97.028, 337.0], [97.064796, 276.0], [99.044296, 295.0], [101.023598, 287.0], [107.048798, 278.0], [109.064201, 353.0], [111.043198, 300.0], [113.0224, 282.0], [113.058403, 252.0], [115.038101, 278.0], [123.043602, 269.0], [123.079597, 363.0], [125.058601, 519.0], [127.038803, 277.0], [135.080597, 178.0], [137.059799, 258.0], [139.076401, 331.0], [149.095993, 439.0], [151.074799, 427.0], [151.110504, 536.0], [177.089996, 459.0], [195.100601, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 696.6175 Da; putative annotation: N/A; putative formula: C45H80N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.629000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2br_neg:scan:8328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339319", "EXTRACTSCAN": "17780", "SCANS": "17780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9231000120-9eea2f6eba09c1809112"}, "peaks": [[78.957901, 999.0], [83.667702, 97.0], [96.968803, 279.0], [114.386597, 120.0], [117.701897, 97.0], [172.329407, 94.0], [210.999496, 263.0], [240.061096, 111.0], [259.406586, 124.0], [325.357513, 126.0], [383.096008, 103.0], [644.172607, 129.0], [793.583313, 256.0], [835.593018, 206.0], [894.300293, 109.0], [924.919922, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 490.3666 Da; putative annotation: N/A; putative formula: C31H54S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:2260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339320", "EXTRACTSCAN": "17781", "SCANS": "17781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-5920121000-d143284f35e9c9e1a281"}, "peaks": [[68.8936, 300.0], [71.012299, 762.0], [73.028, 315.0], [85.027802, 332.0], [89.022499, 464.0], [96.0457, 336.0], [101.022797, 999.0], [109.702103, 370.0], [113.023598, 361.0], [125.095299, 817.0], [128.960907, 337.0], [161.044601, 645.0], [187.097397, 425.0], [225.112793, 791.0], [285.049103, 366.0], [431.951385, 370.0], [484.321991, 376.0], [505.389587, 434.0], [549.728882, 448.0], [573.361328, 363.0], [651.423828, 614.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 216.0789 Da; putative annotation: N/A; putative formula: C8H12N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339321", "EXTRACTSCAN": "17782", "SCANS": "17782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9440100000-2edccf0d78181ba822cf"}, "peaks": [[57.033199, 155.0], [57.825001, 145.0], [57.833801, 114.0], [59.012501, 999.0], [61.4823, 118.0], [65.180298, 132.0], [71.012497, 324.0], [72.9916, 265.0], [75.007301, 176.0], [79.955597, 241.0], [85.028, 596.0], [89.023102, 272.0], [89.220497, 141.0], [99.007401, 359.0], [100.030899, 140.0], [113.022903, 614.0], [134.035995, 264.0], [146.957596, 137.0], [149.001404, 140.0], [161.441299, 151.0], [189.091293, 253.0], [194.756393, 138.0], [199.732498, 136.0], [215.071396, 151.0], [218.057907, 414.0], [233.045303, 355.0], [233.081696, 992.0], [268.311493, 137.0], [409.154999, 293.0], [409.209015, 537.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 234.1108 Da; putative annotation: N/A; putative formula: C11H22OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339322", "EXTRACTSCAN": "17783", "SCANS": "17783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9410000000-1858082c4a7bcb10f556"}, "peaks": [[59.014099, 555.0], [71.013397, 304.0], [72.9916, 463.0], [75.009903, 938.0], [85.032898, 333.0], [85.038498, 999.0], [99.009102, 359.0], [101.024902, 726.0], [113.0243, 576.0], [151.016495, 888.0], [251.115097, 858.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 176.0472 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339323", "EXTRACTSCAN": "17784", "SCANS": "17784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5950000000-9a8b9fb34161dad36507"}, "peaks": [[59.012402, 72.0], [71.012398, 74.0], [72.991699, 15.0], [73.028, 19.0], [75.007301, 828.0], [85.028099, 21.0], [87.007401, 12.0], [89.022903, 73.0], [91.800499, 10.0], [93.033096, 11.0], [101.023003, 90.0], [113.023102, 42.0], [117.018204, 25.0], [117.033096, 24.0], [119.033401, 34.0], [129.0177, 13.0], [132.020401, 11.0], [133.028, 22.0], [134.035995, 236.0], [135.044006, 20.0], [137.022903, 27.0], [149.059494, 38.0], [160.015396, 249.0], [161.023193, 156.0], [175.039001, 568.0], [176.0448, 12.0], [178.026398, 10.0], [179.034103, 12.0], [191.069794, 17.0], [193.049606, 196.0], [219.050095, 18.0], [235.059692, 24.0], [237.061005, 999.0], [413.106812, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 194.0576 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339324", "EXTRACTSCAN": "17785", "SCANS": "17785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-3910000000-f1969a82fcdbeac217fc"}, "peaks": [[61.582199, 63.0], [71.012398, 479.0], [72.991699, 807.0], [74.234596, 65.0], [75.007202, 75.0], [78.322098, 60.0], [81.297401, 62.0], [85.027702, 163.0], [87.007301, 94.0], [89.023003, 676.0], [99.007797, 67.0], [101.023201, 549.0], [102.083603, 69.0], [113.023399, 372.0], [119.033501, 353.0], [119.040802, 68.0], [121.027, 104.0], [121.535797, 61.0], [121.6409, 84.0], [123.0438, 999.0], [125.023102, 92.0], [135.043503, 591.0], [143.033096, 93.0], [149.231705, 71.0], [151.038696, 178.0], [161.022797, 156.0], [161.044907, 174.0], [179.034195, 730.0], [179.054993, 249.0], [193.049805, 265.0], [197.044495, 976.0], [211.060303, 315.0], [221.065506, 344.0], [229.995193, 81.0], [267.829407, 67.0], [268.858612, 71.0], [279.942505, 71.0], [300.401611, 78.0], [341.087585, 125.0], [362.457306, 80.0], [383.119507, 114.0], [408.933502, 72.0], [495.933411, 69.0], [503.144989, 98.0], [557.353699, 77.0], [599.11438, 86.0], [737.015381, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 382.235 Da; putative annotation: N/A; putative formula: C21H34O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339325", "EXTRACTSCAN": "17786", "SCANS": "17786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-055r-8906025000-b62ee1d62837cea8be73"}, "peaks": [[71.012398, 168.0], [72.991501, 51.0], [73.204803, 43.0], [75.007301, 372.0], [83.012497, 86.0], [83.048897, 62.0], [85.028, 298.0], [87.007401, 216.0], [87.043701, 209.0], [90.665802, 49.0], [95.7295, 50.0], [98.0233, 61.0], [101.023003, 143.0], [111.007599, 308.0], [111.044998, 51.0], [113.022903, 123.0], [114.054703, 63.0], [123.080299, 48.0], [125.095497, 64.0], [129.018097, 439.0], [132.268097, 42.0], [135.0811, 66.0], [139.039001, 101.0], [139.154404, 52.0], [142.278793, 46.0], [147.713806, 46.0], [162.490494, 65.0], [165.091202, 46.0], [175.238693, 43.0], [241.568298, 45.0], [333.207092, 81.0], [351.218597, 482.0], [381.228088, 667.0], [411.2388, 74.0], [561.322876, 139.0], [589.286499, 419.0], [607.297424, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 228.0404 Da; putative annotation: N/A; putative formula: C6H13O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E33_NEG:scan:87", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339326", "EXTRACTSCAN": "17787", "SCANS": "17787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9501000000-ddb9afb1bf6ac3e62ab4"}, "peaks": [[59.012501, 279.0], [59.591202, 67.0], [63.841999, 71.0], [66.247902, 72.0], [71.012398, 397.0], [72.467796, 80.0], [73.028198, 120.0], [78.634499, 55.0], [78.957703, 561.0], [79.956001, 247.0], [83.012398, 70.0], [85.028099, 315.0], [87.0075, 338.0], [88.960503, 63.0], [89.023003, 96.0], [94.979599, 540.0], [95.012703, 181.0], [96.9589, 137.0], [96.968201, 486.0], [97.028603, 148.0], [99.007698, 265.0], [101.023003, 312.0], [113.023003, 397.0], [113.739502, 75.0], [114.956802, 61.0], [115.864998, 72.0], [117.018204, 77.0], [141.017899, 999.0], [158.747604, 66.0], [159.029404, 157.0], [161.044205, 207.0], [172.973801, 65.0], [177.038895, 331.0], [179.054901, 183.0], [321.08139, 140.0], [339.093994, 125.0], [341.108612, 252.0], [363.090515, 100.0], [429.416107, 75.0], [569.147888, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 310.2141 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E35_NEG:scan:4633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339327", "EXTRACTSCAN": "17788", "SCANS": "17788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdi-9464233000-36032f773a98195397aa"}, "peaks": [[55.408001, 119.0], [57.434898, 117.0], [59.012402, 359.0], [63.6493, 127.0], [71.012497, 526.0], [85.028198, 265.0], [89.023102, 122.0], [97.027702, 142.0], [101.0233, 184.0], [113.022697, 213.0], [114.638298, 118.0], [137.781601, 123.0], [168.356995, 134.0], [171.101303, 142.0], [209.116898, 999.0], [227.128906, 355.0], [327.216797, 521.0], [357.359589, 142.0], [361.359589, 131.0], [390.468201, 126.0], [431.186798, 211.0], [489.270599, 236.0], [512.802002, 165.0], [531.278687, 168.0], [551.232727, 369.0], [631.666626, 145.0], [651.32312, 563.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 284.2719 Da; putative annotation: N/A; putative formula: C18H36O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:7837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339328", "EXTRACTSCAN": "17789", "SCANS": "17789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1390000000-9ab5563ec62580e0f156"}, "peaks": [[57.033298, 29.0], [59.0126, 101.0], [69.033302, 20.0], [70.203003, 10.0], [80.105797, 10.0], [91.501404, 12.0], [96.777199, 34.0], [97.028297, 128.0], [97.548897, 11.0], [105.6026, 11.0], [134.036102, 12.0], [137.800995, 11.0], [145.028397, 12.0], [146.035599, 12.0], [161.023499, 17.0], [162.031006, 295.0], [163.038406, 11.0], [173.023102, 14.0], [174.030502, 75.0], [177.054901, 127.0], [177.999298, 10.0], [185.059296, 29.0], [186.0681, 17.0], [189.055099, 67.0], [214.062698, 134.0], [215.070404, 17.0], [229.086304, 177.0], [231.064606, 12.0], [242.111694, 11.0], [247.097107, 216.0], [247.120102, 10.0], [273.077301, 52.0], [283.264801, 103.0], [291.087494, 999.0], [443.872498, 11.0], [575.359924, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 280.24 Da; putative annotation: N/A; putative formula: C18H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:6996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339329", "EXTRACTSCAN": "17790", "SCANS": "17790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2390000000-92e8c96fc4a9e0b8d724"}, "peaks": [[59.012501, 61.0], [78.995399, 36.0], [88.181801, 39.0], [88.819099, 41.0], [96.777199, 109.0], [96.782799, 72.0], [97.028297, 106.0], [98.6735, 35.0], [99.969101, 35.0], [155.036499, 38.0], [162.030502, 290.0], [174.031693, 64.0], [174.487198, 38.0], [177.054199, 98.0], [189.054901, 91.0], [214.062607, 117.0], [226.085297, 37.0], [229.086105, 165.0], [234.843597, 38.0], [247.097, 230.0], [273.076294, 61.0], [279.231903, 111.0], [284.493408, 39.0], [291.087189, 999.0], [311.190186, 46.0], [332.203308, 51.0], [344.355103, 41.0], [355.677185, 49.0], [551.058899, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 258.2203 Da; putative annotation: N/A; putative formula: C16H26N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:12:scan:3220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339330", "EXTRACTSCAN": "17791", "SCANS": "17791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1940000000-fa243169ea4ebc5586d1"}, "peaks": [[54.395802, 22.0], [58.028702, 33.0], [59.012798, 135.0], [71.013, 51.0], [83.012901, 119.0], [89.023399, 71.0], [91.039497, 45.0], [99.007797, 52.0], [100.039497, 999.0], [101.023499, 189.0], [112.039497, 558.0], [119.034401, 118.0], [123.931801, 23.0], [124.039597, 33.0], [128.034607, 109.0], [128.044998, 20.0], [140.035095, 53.0], [142.050507, 151.0], [154.0504, 161.0], [202.071899, 655.0], [202.0923, 47.0], [243.803207, 26.0], [266.213013, 24.0], [278.214813, 23.0], [294.120087, 414.0], [368.24469, 28.0], [460.292908, 34.0], [464.845215, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 162.0548 Da; putative annotation: D-(-)-Tagatose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096834_n:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339331", "EXTRACTSCAN": "17792", "SCANS": "17792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wb9-6922000000-ba880a2c892c3d732c0e"}, "peaks": [[51.591202, 193.0], [71.012199, 339.0], [73.027901, 231.0], [79.730598, 268.0], [89.022903, 585.0], [96.958298, 487.0], [101.023003, 999.0], [113.023003, 371.0], [143.034607, 278.0], [161.044693, 718.0], [179.055405, 738.0], [221.065399, 437.0], [250.626602, 283.0], [327.847595, 265.0], [383.121185, 559.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 386.1217 Da; putative annotation: Oleoside 11-methyl ester; putative formula: C17H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E40_NEG:scan:2676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339332", "EXTRACTSCAN": "17793", "SCANS": "17793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l71-9500010000-f6517fc0c52af00e6c80"}, "peaks": [[59.012501, 874.0], [59.852798, 188.0], [68.996902, 240.0], [69.537399, 999.0], [69.753304, 182.0], [71.012398, 666.0], [77.210297, 209.0], [80.180397, 194.0], [89.023102, 950.0], [95.049301, 311.0], [96.780197, 435.0], [99.007599, 335.0], [101.023003, 600.0], [102.3256, 229.0], [111.007401, 326.0], [121.028, 844.0], [127.038101, 277.0], [138.7061, 221.0], [149.044098, 932.0], [222.815308, 206.0], [228.748596, 241.0], [352.032715, 297.0], [503.140686, 587.0], [535.165405, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 105.0424 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_99RZM_GW-9591-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run360:scan:4086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339333", "EXTRACTSCAN": "17794", "SCANS": "17794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-5910000000-b9f5b1b39cb6afc22aa3"}, "peaks": [[52.466599, 30.0], [54.9799, 32.0], [71.013397, 144.0], [71.066902, 31.0], [72.008499, 48.0], [73.028999, 78.0], [74.0243, 104.0], [74.220001, 40.0], [83.053802, 47.0], [85.029404, 50.0], [86.024399, 319.0], [87.551003, 37.0], [101.024498, 87.0], [104.0354, 999.0], [161.045502, 525.0], [236.077606, 100.0], [258.923401, 40.0], [266.089294, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 372.1575 Da; putative annotation: N/A; putative formula: C21H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:8053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339334", "EXTRACTSCAN": "17795", "SCANS": "17795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-7912000000-ac92c5e02ed392963abe"}, "peaks": [[59.0131, 873.0], [71.013199, 663.0], [83.049698, 94.0], [85.028999, 152.0], [88.987602, 202.0], [89.023903, 999.0], [91.9132, 198.0], [101.024002, 295.0], [107.013, 58.0], [112.985199, 63.0], [113.0243, 178.0], [114.470596, 54.0], [119.034698, 248.0], [123.008598, 52.0], [125.0242, 200.0], [131.163895, 61.0], [132.123093, 58.0], [145.133408, 60.0], [149.045807, 81.0], [149.100998, 58.0], [150.031494, 67.0], [153.019501, 68.0], [161.045593, 57.0], [162.031998, 105.0], [162.281906, 54.0], [165.055496, 326.0], [167.5578, 54.0], [169.014008, 610.0], [170.017899, 60.0], [176.906296, 51.0], [177.055603, 339.0], [179.056, 108.0], [192.007294, 58.0], [195.066498, 182.0], [205.526093, 54.0], [210.685303, 56.0], [226.216095, 55.0], [227.069199, 132.0], [271.608398, 66.0], [280.733185, 65.0], [300.999115, 68.0], [340.365997, 62.0], [343.914795, 57.0], [349.105286, 162.0], [374.137085, 77.0], [389.160706, 344.0], [390.164795, 84.0], [433.485901, 66.0], [521.201477, 179.0], [522.206177, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 210.1252 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:10461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339335", "EXTRACTSCAN": "17796", "SCANS": "17796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017r-7910000000-b7dbbf9c39c639659bf1"}, "peaks": [[50.433899, 104.0], [50.971199, 102.0], [51.4375, 106.0], [51.571201, 106.0], [59.0131, 412.0], [62.224098, 119.0], [63.811199, 114.0], [69.553596, 117.0], [71.013199, 417.0], [72.135803, 104.0], [74.032204, 102.0], [78.068497, 104.0], [83.013603, 124.0], [87.741997, 132.0], [89.023903, 738.0], [89.221901, 119.0], [91.912498, 154.0], [91.915001, 256.0], [99.101501, 123.0], [101.0242, 213.0], [113.0243, 483.0], [117.715897, 117.0], [125.024101, 223.0], [135.045105, 162.0], [135.849197, 134.0], [137.024399, 117.0], [137.060806, 151.0], [165.055405, 201.0], [165.128296, 446.0], [168.927704, 131.0], [169.014099, 646.0], [183.138702, 999.0], [195.066498, 152.0], [227.128906, 595.0], [237.403397, 149.0], [359.921204, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 169.7583 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.814000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_A3:scan:62", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339336", "EXTRACTSCAN": "17797", "SCANS": "17797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-4900000000-454bdac1acc985a5a543"}, "peaks": [[57.033699, 46.0], [59.013199, 155.0], [66.103897, 49.0], [69.014801, 46.0], [71.013298, 186.0], [78.0299, 49.0], [78.472702, 55.0], [78.918404, 60.0], [83.393898, 51.0], [87.0084, 135.0], [89.0242, 441.0], [89.080299, 72.0], [95.892899, 48.0], [96.959999, 68.0], [100.750397, 51.0], [101.0242, 172.0], [102.270897, 53.0], [111.008598, 178.0], [113.024498, 149.0], [119.034599, 99.0], [125.0243, 88.0], [131.035294, 128.0], [140.986801, 113.0], [143.034805, 90.0], [149.045898, 159.0], [168.990906, 72.0], [169.011902, 999.0], [179.055801, 373.0], [183.587097, 61.0], [191.020905, 83.0], [235.046204, 65.0], [325.389099, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 734.2508 Da; putative annotation: N/A; putative formula: C38H42N2O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:1232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339342", "EXTRACTSCAN": "17803", "SCANS": "17803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9800000000-15b573b05e6e133b5bd0"}, "peaks": [[50.836601, 18.0], [57.034199, 22.0], [59.013599, 531.0], [69.034302, 38.0], [71.010101, 45.0], [71.013702, 647.0], [72.218803, 24.0], [72.992996, 149.0], [73.029404, 127.0], [75.0084, 100.0], [75.504997, 23.0], [78.959099, 26.0], [83.013397, 64.0], [85.029503, 159.0], [87.0084, 45.0], [87.0448, 35.0], [89.018799, 27.0], [89.0243, 710.0], [90.7239, 23.0], [91.039703, 31.0], [96.959702, 31.0], [96.969398, 48.0], [97.029297, 112.0], [99.008301, 106.0], [99.045097, 29.0], [101.0243, 462.0], [102.435501, 23.0], [103.039803, 68.0], [104.981796, 32.0], [113.023697, 24.0], [115.003304, 66.0], [115.039703, 65.0], [117.055603, 62.0], [119.034897, 49.0], [127.039803, 46.0], [129.018906, 53.0], [129.055298, 73.0], [130.991501, 33.0], [133.050201, 69.0], [145.050201, 54.0], [151.001297, 65.0], [163.060898, 38.0], [177.076797, 79.0], [178.731201, 25.0], [194.990997, 120.0], [195.006897, 210.0], [195.034302, 44.0], [195.050797, 183.0], [195.087296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 878.2656 Da; putative annotation: N/A; putative formula: C46H46N4O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1039.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339343", "EXTRACTSCAN": "17804", "SCANS": "17804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jdr-4911000000-feaffc23272ee48d5da4"}, "peaks": [[72.9916, 29.0], [73.028099, 107.0], [81.032997, 22.0], [83.012398, 63.0], [85.028099, 186.0], [87.007301, 155.0], [89.023003, 999.0], [91.797302, 23.0], [95.012497, 64.0], [97.028, 67.0], [99.007401, 61.0], [101.023003, 878.0], [111.007401, 25.0], [113.023003, 723.0], [115.038696, 20.0], [119.0336, 514.0], [125.023102, 283.0], [131.033707, 120.0], [139.039001, 20.0], [141.018005, 34.0], [143.033707, 197.0], [149.044296, 47.0], [159.029099, 27.0], [161.044403, 286.0], [167.034195, 31.0], [179.054993, 587.0], [185.044693, 27.0], [193.070602, 56.0], [203.054794, 36.0], [221.065903, 649.0], [222.070099, 21.0], [245.066101, 37.0], [249.061996, 27.0], [263.077087, 63.0], [281.088806, 27.0], [323.097992, 33.0], [337.115387, 26.0], [355.124298, 105.0], [365.109711, 21.0], [383.11911, 371.0], [425.13089, 20.0], [485.151306, 22.0], [499.167511, 29.0], [517.176208, 101.0], [545.172119, 99.0], [661.222107, 38.0], [679.230103, 73.0], [823.269287, 27.0], [841.278015, 41.0], [1003.337585, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 177.9591 Da; putative annotation: N/A; putative formula: C5H8O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S3-0803-NEG:scan:1462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339344", "EXTRACTSCAN": "17805", "SCANS": "17805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0049000000-f9d51f534c14567a4860"}, "peaks": [[78.961197, 50.0], [96.974098, 79.0], [138.989304, 35.0], [158.932205, 56.0], [223.008102, 71.0], [241.020401, 405.0], [259.03299, 72.0], [320.859894, 32.0], [320.987701, 138.0], [339.00061, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 472.216 Da; putative annotation: N/A; putative formula: C22H37N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339345", "EXTRACTSCAN": "17806", "SCANS": "17806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ea-8900213000-e7f60cb939e7c893e76e"}, "peaks": [[54.8815, 23.0], [55.017601, 63.0], [55.0243, 26.0], [57.033401, 33.0], [59.0126, 63.0], [68.493301, 65.0], [69.033302, 27.0], [70.363899, 43.0], [71.012497, 368.0], [73.028099, 256.0], [79.017601, 142.0], [81.033401, 56.0], [82.004997, 31.0], [83.012497, 165.0], [85.028198, 235.0], [87.007301, 21.0], [95.012604, 82.0], [97.028198, 208.0], [97.8442, 22.0], [98.067497, 21.0], [99.0075, 553.0], [99.044403, 25.0], [101.0233, 301.0], [109.028397, 44.0], [113.0233, 491.0], [113.031197, 20.0], [114.031303, 96.0], [115.038902, 92.0], [116.927299, 30.0], [124.015999, 23.0], [125.023003, 133.0], [139.039307, 40.0], [143.034103, 300.0], [157.049698, 197.0], [161.044601, 905.0], [161.057999, 37.0], [163.094894, 25.0], [175.061005, 59.0], [276.676514, 23.0], [305.125, 43.0], [319.138702, 156.0], [439.181396, 48.0], [448.387909, 22.0], [453.198792, 107.0], [467.212494, 50.0], [495.209595, 407.0], [509.224091, 305.0], [555.229126, 37.0], [587.258179, 146.0], [633.260986, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 119.0593 Da; putative annotation: N/A; putative formula: C5H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "622.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_52_EMR_04_24_DK_Hilic_neg-EMR_04_24_DK:scan:1798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339346", "EXTRACTSCAN": "17807", "SCANS": "17807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0814339000-9f74a76802471ab47268"}, "peaks": [[101.026001, 80.0], [118.0495, 22.0], [118.057404, 48.0], [143.037292, 101.0], [161.0448, 447.0], [179.046906, 53.0], [179.058105, 159.0], [281.074493, 50.0], [281.088287, 133.0], [341.108002, 412.0], [383.120697, 136.0], [425.131012, 164.0], [443.145294, 251.0], [503.160614, 400.0], [622.227112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 288.1276 Da; putative annotation: N/A; putative formula: C17H21O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_AAM:scan:791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339347", "EXTRACTSCAN": "17808", "SCANS": "17808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0910000000-1a15775d802c28d4c839"}, "peaks": [[57.979698, 12.0], [64.9524, 13.0], [68.996597, 27.0], [80.964401, 13.0], [87.0084, 13.0], [112.985603, 30.0], [120.045799, 26.0], [122.058899, 93.0], [128.105698, 18.0], [138.058807, 85.0], [142.087708, 115.0], [144.081406, 19.0], [150.055405, 999.0], [151.086807, 20.0], [154.052994, 10.0], [156.102295, 123.0], [166.050095, 236.0], [168.066498, 924.0], [178.084305, 75.0], [182.031693, 43.0], [188.078506, 55.0], [190.085999, 11.0], [192.068207, 11.0], [200.093506, 34.0], [206.080704, 12.0], [207.109207, 61.0], [208.060898, 35.0], [215.050095, 24.0], [222.060196, 36.0], [229.156097, 37.0], [244.078201, 25.0], [287.14151, 27.0], [294.023712, 110.0], [336.075409, 44.0], [366.045898, 131.0], [396.227203, 64.0], [412.276001, 65.0], [456.070709, 103.0], [456.204102, 17.0], [456.28949, 69.0], [456.326996, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 560.2388 Da; putative annotation: N/A; putative formula: C26H41O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.368000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3212:scan:258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339348", "EXTRACTSCAN": "17809", "SCANS": "17809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0249500000-905b17e5af92ac3fa909"}, "peaks": [[109.0289, 54.0], [133.488495, 14.0], [135.042892, 63.0], [137.0271, 101.0], [145.026505, 28.0], [159.048798, 26.0], [161.056702, 64.0], [189.092407, 125.0], [202.063705, 42.0], [203.070801, 635.0], [204.075607, 67.0], [205.085999, 318.0], [217.090393, 41.0], [285.038208, 13.0], [309.111908, 574.0], [310.116089, 282.0], [310.680786, 51.0], [311.131012, 999.0], [312.132812, 169.0], [324.117188, 32.0], [448.261688, 27.0], [458.799988, 35.0], [459.097107, 44.0], [459.168701, 688.0], [460.171295, 391.0], [461.174591, 38.0], [462.176514, 35.0], [463.22049, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 516.1695 Da; putative annotation: N/A; putative formula: C22H33N2O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:2995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339349", "EXTRACTSCAN": "17810", "SCANS": "17810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4930010000-0dc54148c978f7bcf4c0"}, "peaks": [[51.453499, 37.0], [59.013599, 139.0], [71.013702, 143.0], [73.029099, 117.0], [78.003098, 38.0], [84.766296, 41.0], [89.0243, 408.0], [92.060402, 60.0], [92.065201, 49.0], [97.029404, 63.0], [101.0243, 505.0], [103.040199, 66.0], [111.168404, 39.0], [119.034698, 99.0], [145.050598, 152.0], [161.0457, 235.0], [163.061203, 999.0], [205.071899, 395.0], [247.082794, 165.0], [265.092987, 283.0], [513.181702, 139.0], [515.271606, 47.0], [539.14801, 42.0], [555.194214, 120.0], [575.116211, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ozagrel (delta mass: 18.0213 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:6229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339350", "EXTRACTSCAN": "17811", "SCANS": "17811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0980000000-847b7aa27db6bd11b095"}, "peaks": [[85.070198, 131.0], [139.112503, 782.0], [160.844406, 420.0], [183.097, 384.0], [201.116196, 302.0], [212.066101, 69.0], [227.091507, 999.0], [245.097, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 430.1836 Da; putative annotation: N/A; putative formula: C18H26N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_A2:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339351", "EXTRACTSCAN": "17812", "SCANS": "17812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11or-4940000000-49b24feabd667c87cb80"}, "peaks": [[51.8325, 76.0], [55.7696, 72.0], [59.0131, 486.0], [73.0289, 271.0], [79.253502, 78.0], [89.024101, 387.0], [89.235199, 95.0], [95.713699, 108.0], [101.024101, 918.0], [103.040001, 456.0], [109.268799, 93.0], [119.035004, 188.0], [143.034607, 158.0], [145.0504, 160.0], [149.369598, 90.0], [161.098099, 147.0], [163.061295, 999.0], [165.055099, 106.0], [179.1082, 118.0], [205.072006, 290.0], [223.097397, 124.0], [250.363403, 92.0], [261.13501, 108.0], [267.124115, 883.0], [285.042694, 131.0], [315.612793, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 131.0922 Da; putative annotation: N/A; putative formula: C2H9N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339352", "EXTRACTSCAN": "17813", "SCANS": "17813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3930000000-acd4fc8e1b73592a107e"}, "peaks": [[78.960503, 50.0], [79.960899, 17.0], [89.0252, 16.0], [96.6576, 13.0], [96.961304, 484.0], [101.026299, 48.0], [110.101303, 18.0], [115.079903, 19.0], [116.074097, 14.0], [117.015999, 21.0], [128.036896, 111.0], [130.088501, 999.0], [131.037506, 36.0], [131.044205, 10.0], [146.046707, 21.0], [161.047195, 13.0], [172.100098, 29.0], [187.043396, 18.0], [200.138901, 16.0], [202.109299, 155.0], [210.0979, 19.0], [214.106796, 16.0], [217.083801, 13.0], [226.113602, 13.0], [227.110001, 13.0], [228.1064, 30.0], [230.139099, 20.0], [232.082199, 17.0], [232.115402, 53.0], [238.088303, 10.0], [244.130493, 10.0], [256.088013, 25.0], [258.14859, 23.0], [261.061493, 39.0], [292.097687, 15.0], [292.14151, 75.0], [300.131195, 25.0], [330.167603, 20.0], [390.131714, 17.0], [390.153809, 19.0], [390.164886, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Gly-Glu (delta mass: 26.0159 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339353", "EXTRACTSCAN": "17814", "SCANS": "17814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0903000000-beb69873adb52d598732"}, "peaks": [[50.446201, 11.0], [53.1119, 12.0], [53.6777, 12.0], [54.296001, 14.0], [57.443699, 10.0], [65.2808, 12.0], [67.5345, 12.0], [67.600502, 13.0], [74.167702, 12.0], [76.987999, 14.0], [84.009102, 20.0], [99.521301, 13.0], [105.938499, 15.0], [128.035294, 999.0], [141.067093, 20.0], [146.045898, 144.0], [167.046204, 93.0], [173.534698, 15.0], [185.056702, 440.0], [229.083496, 63.0], [270.110413, 55.0], [296.090393, 19.0], [314.099609, 314.0], [358.125885, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-diphosphate (delta mass: 162.0537 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS263:3samples_sampl2_NEG:scan:584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339354", "EXTRACTSCAN": "17815", "SCANS": "17815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0006900000-ba3501427406d92c333f"}, "peaks": [[197.873306, 34.0], [197.875397, 40.0], [197.877502, 34.0], [210.996597, 34.0], [210.998993, 58.0], [211.001297, 67.0], [211.003601, 53.0], [211.005905, 28.0], [272.951996, 31.0], [272.955414, 42.0], [272.958801, 39.0], [320.966797, 28.0], [320.9711, 63.0], [320.975494, 92.0], [320.979797, 92.0], [320.984192, 64.0], [320.988495, 27.0], [344.025696, 138.0], [344.030487, 399.0], [344.035309, 682.0], [344.040192, 797.0], [344.045013, 655.0], [344.049805, 366.0], [344.054596, 117.0], [362.034485, 47.0], [362.039703, 161.0], [362.044891, 297.0], [362.05011, 366.0], [362.055298, 316.0], [362.060486, 186.0], [362.065704, 63.0], [423.988007, 131.0], [423.994598, 350.0], [424.00119, 565.0], [424.007812, 630.0], [424.014404, 494.0], [424.020996, 260.0], [424.027588, 76.0], [441.990997, 40.0], [441.997986, 243.0], [442.005005, 601.0], [442.012085, 929.0], [442.019104, 999.0], [442.026093, 757.0], [442.033112, 383.0], [442.040192, 104.0], [506.079498, 33.0], [506.088104, 51.0], [506.09671, 53.0], [506.105286, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 205.1104 Da; putative annotation: N/A; putative formula: C12H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339355", "EXTRACTSCAN": "17816", "SCANS": "17816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-4971000000-6534d854ac3ed4fd62a0"}, "peaks": [[71.012199, 90.0], [72.991302, 31.0], [75.007202, 52.0], [85.027802, 349.0], [86.023201, 15.0], [87.007103, 36.0], [89.022903, 27.0], [95.012199, 114.0], [99.007401, 108.0], [103.002197, 46.0], [112.038803, 40.0], [113.022903, 535.0], [113.059303, 29.0], [115.002098, 28.0], [117.0177, 50.0], [129.0177, 18.0], [139.138, 14.0], [146.369598, 15.0], [151.947998, 15.0], [156.102097, 21.0], [160.111893, 645.0], [175.023804, 72.0], [179.070496, 18.0], [180.102097, 16.0], [200.091797, 66.0], [201.925995, 15.0], [204.102097, 999.0], [248.105103, 116.0], [250.108398, 54.0], [300.160706, 33.0], [318.171814, 70.0], [362.161407, 69.0], [380.172913, 87.0], [380.215912, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 235.1571 Da; putative annotation: N/A; putative formula: C14H21NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E5:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339356", "EXTRACTSCAN": "17817", "SCANS": "17817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9412000000-27105e24cb3650a668db"}, "peaks": [[50.440399, 384.0], [54.132702, 374.0], [59.013199, 629.0], [71.013199, 689.0], [85.028503, 463.0], [89.024399, 567.0], [93.937599, 438.0], [101.024696, 575.0], [116.712601, 464.0], [161.045502, 555.0], [236.667297, 503.0], [371.207703, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 185.0725 Da; putative annotation: N/A; putative formula: C7H12N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339357", "EXTRACTSCAN": "17818", "SCANS": "17818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdr-1913000000-38fe7a5db78251b380d0"}, "peaks": [[85.029503, 85.0], [87.008698, 27.0], [89.024399, 764.0], [95.013802, 50.0], [101.024399, 324.0], [109.029503, 44.0], [113.024498, 290.0], [119.035004, 372.0], [121.029503, 26.0], [123.045197, 31.0], [131.035095, 48.0], [136.016602, 342.0], [137.024597, 37.0], [143.035004, 116.0], [149.045593, 62.0], [150.032394, 38.0], [151.0401, 894.0], [160.053101, 37.0], [161.024506, 37.0], [161.045593, 190.0], [161.061005, 58.0], [162.068695, 26.0], [164.047897, 49.0], [165.055695, 27.0], [172.052994, 54.0], [173.060898, 25.0], [173.497192, 54.0], [174.068695, 47.0], [176.084503, 26.0], [177.055893, 45.0], [179.056198, 966.0], [179.070801, 41.0], [187.076508, 30.0], [189.055801, 50.0], [190.063507, 37.0], [202.078796, 242.0], [202.095901, 62.0], [202.100693, 36.0], [281.082001, 154.0], [296.105499, 265.0], [309.076996, 25.0], [310.080597, 31.0], [311.083191, 27.0], [311.128906, 161.0], [314.116211, 76.0], [329.139587, 357.0], [341.139313, 154.0], [359.150085, 999.0], [521.203125, 423.0], [521.258728, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 321.1314 Da; putative annotation: N/A; putative formula: C17H24NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:2908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339358", "EXTRACTSCAN": "17819", "SCANS": "17819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1090240000-c403978abe08838a0e4a"}, "peaks": [[58.135601, 19.0], [58.4319, 10.0], [61.112701, 11.0], [68.665298, 13.0], [72.741898, 11.0], [73.029701, 35.0], [76.228401, 11.0], [78.959396, 15.0], [87.008797, 18.0], [108.927002, 12.0], [128.968094, 13.0], [152.497498, 11.0], [177.218796, 11.0], [202.068604, 11.0], [202.078796, 999.0], [203.082397, 126.0], [277.110413, 13.0], [301.142609, 11.0], [393.281586, 11.0], [393.315796, 14.0], [403.177887, 11.0], [403.21109, 17.0], [415.17691, 17.0], [417.261597, 12.0], [447.165985, 25.0], [447.202301, 32.0], [461.25531, 17.0], [479.193787, 22.0], [479.229309, 43.0], [479.266998, 17.0], [487.197113, 19.0], [491.192596, 27.0], [523.179321, 114.0], [523.218201, 251.0], [523.25592, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 274.1784 Da; putative annotation: N/A; putative formula: C14H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:17584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339359", "EXTRACTSCAN": "17820", "SCANS": "17820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9640400000-56df53a4d3ea7717604d"}, "peaks": [[57.033199, 49.0], [59.012501, 356.0], [61.9869, 186.0], [69.271797, 43.0], [71.012398, 496.0], [72.991501, 48.0], [73.028, 271.0], [83.012497, 92.0], [85.028, 269.0], [89.023102, 168.0], [92.178101, 115.0], [94.8983, 44.0], [99.007401, 95.0], [101.023102, 568.0], [111.133904, 40.0], [112.984001, 86.0], [113.0233, 161.0], [122.135803, 42.0], [129.342102, 41.0], [159.029099, 46.0], [161.044403, 85.0], [174.9552, 92.0], [177.018402, 270.0], [180.970398, 47.0], [190.986206, 115.0], [194.881805, 39.0], [208.280396, 41.0], [218.982101, 430.0], [223.4039, 56.0], [291.18161, 566.0], [292.184387, 140.0], [358.816101, 48.0], [408.522308, 48.0], [423.131012, 65.0], [423.223389, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 235.9585 Da; putative annotation: N/A; putative formula: C9O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201908_SW_4566_neg:scan:3406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339360", "EXTRACTSCAN": "17821", "SCANS": "17821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9807000000-44bd9fe7e840a6f14216"}, "peaks": [[56.7281, 40.0], [59.013401, 362.0], [65.792397, 39.0], [65.801598, 39.0], [66.617798, 42.0], [66.794899, 44.0], [71.013496, 225.0], [73.029198, 90.0], [75.008698, 62.0], [76.951897, 37.0], [79.957199, 57.0], [80.145699, 39.0], [80.379601, 40.0], [80.964996, 108.0], [85.029297, 97.0], [87.008598, 893.0], [96.331703, 45.0], [96.960098, 456.0], [97.029503, 91.0], [101.024399, 999.0], [113.024399, 140.0], [115.040298, 68.0], [120.903801, 41.0], [125.024399, 144.0], [128.233795, 42.0], [131.034805, 57.0], [135.237595, 42.0], [143.035004, 896.0], [153.147598, 44.0], [161.0457, 128.0], [174.6595, 45.0], [197.022705, 43.0], [250.325699, 41.0], [291.162598, 43.0], [317.10321, 47.0], [353.162109, 57.0], [359.030609, 105.0], [361.02771, 140.0], [396.639801, 864.0], [397.004486, 220.0], [397.110809, 93.0], [397.136902, 699.0], [397.187286, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 222.034 Da; putative annotation: N/A; putative formula: C5H11N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:49:scan:2769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339361", "EXTRACTSCAN": "17822", "SCANS": "17822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2951000000-7a572a2afed4708035f0"}, "peaks": [[71.014, 103.0], [81.022499, 47.0], [81.035103, 39.0], [82.030296, 402.0], [83.033798, 87.0], [85.0299, 124.0], [89.024803, 37.0], [92.051201, 98.0], [94.030602, 213.0], [95.034302, 37.0], [101.0252, 185.0], [108.010399, 103.0], [108.046799, 665.0], [109.050003, 258.0], [110.026001, 236.0], [111.029404, 53.0], [112.041702, 164.0], [113.044998, 44.0], [122.024902, 51.0], [123.033798, 211.0], [124.041702, 40.0], [125.044296, 97.0], [126.0205, 324.0], [127.023804, 95.0], [136.040497, 701.0], [137.044006, 450.0], [164.032104, 242.0], [165.034805, 98.0], [174.015594, 131.0], [175.019302, 42.0], [176.031403, 136.0], [177.034195, 44.0], [178.010605, 116.0], [179.013306, 37.0], [190.010696, 41.0], [191.014603, 48.0], [198.039307, 102.0], [199.043198, 91.0], [212.1651, 45.0], [220.022095, 890.0], [221.025406, 739.0], [238.033493, 98.0], [239.036804, 148.0], [264.012604, 289.0], [265.015686, 239.0], [282.023499, 91.0], [283.026886, 131.0], [356.20871, 41.0], [374.218903, 999.0], [420.075592, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1264.909 Da; putative annotation: N/A; putative formula: C79H124O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1573.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-WM_n:scan:4700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339362", "EXTRACTSCAN": "17823", "SCANS": "17823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6970000000-ab09b4f1ceada5e44ab5"}, "peaks": [[81.033302, 14.0], [83.012901, 85.0], [85.028397, 27.0], [87.007797, 617.0], [89.023697, 93.0], [94.028503, 14.0], [95.012802, 17.0], [96.044296, 22.0], [97.028397, 20.0], [98.059898, 24.0], [100.039497, 37.0], [101.0233, 106.0], [108.044403, 18.0], [109.028603, 27.0], [110.0242, 13.0], [110.060097, 13.0], [112.039597, 50.0], [113.023499, 127.0], [114.054497, 15.0], [115.002602, 16.0], [119.034203, 50.0], [125.023003, 20.0], [126.055, 82.0], [131.034195, 14.0], [136.039398, 14.0], [138.055496, 45.0], [140.070801, 18.0], [142.050095, 123.0], [143.034195, 54.0], [150.055405, 38.0], [154.050095, 210.0], [161.044495, 38.0], [168.065704, 42.0], [170.044907, 46.0], [179.054993, 35.0], [180.066101, 18.0], [184.060806, 27.0], [202.071503, 19.0], [221.065903, 17.0], [246.096695, 13.0], [281.247711, 22.0], [283.263611, 24.0], [290.087585, 999.0], [291.090515, 16.0], [303.232788, 21.0], [305.030609, 21.0], [364.124115, 19.0], [592.56897, 46.0], [754.615417, 18.0], [916.65802, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 174.0529 Da; putative annotation: N/A; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:3464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339363", "EXTRACTSCAN": "17824", "SCANS": "17824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-6900000000-c3139d71eeb07a8d0297"}, "peaks": [[50.407299, 130.0], [51.894501, 134.0], [52.2915, 145.0], [58.580101, 136.0], [59.0131, 215.0], [71.013298, 664.0], [72.170303, 156.0], [85.029099, 172.0], [86.046097, 179.0], [89.393204, 157.0], [91.008301, 176.0], [93.811798, 146.0], [101.0242, 604.0], [101.951797, 184.0], [108.021698, 809.0], [113.024498, 477.0], [161.045502, 999.0], [194.178894, 192.0], [271.082001, 181.0], [323.303101, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1030.5356 Da; putative annotation: N/A; putative formula: C51H82O21)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1191.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339364", "EXTRACTSCAN": "17825", "SCANS": "17825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000001-3dcd2a9dfc1caee70c88"}, "peaks": [[83.012604, 61.0], [85.028397, 214.0], [87.007599, 36.0], [89.023399, 354.0], [95.012901, 85.0], [97.028503, 46.0], [99.007401, 27.0], [101.023399, 459.0], [101.028801, 10.0], [104.612, 16.0], [113.023399, 694.0], [113.036598, 11.0], [119.034302, 47.0], [124.015701, 123.0], [125.023499, 119.0], [131.033997, 70.0], [137.023193, 12.0], [142.026306, 25.0], [143.034103, 104.0], [149.044998, 62.0], [161.0448, 999.0], [179.054703, 38.0], [217.071198, 16.0], [259.082214, 21.0], [287.076996, 21.0], [303.145599, 37.0], [305.088593, 14.0], [323.098602, 58.0], [581.387024, 25.0], [593.38562, 28.0], [611.391724, 12.0], [721.366577, 11.0], [779.461121, 95.0], [791.458618, 33.0], [809.466309, 16.0], [923.499573, 69.0], [941.513, 357.0], [983.527588, 38.0], [1085.559814, 50.0], [1103.570068, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 43.9902 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060073:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339365", "EXTRACTSCAN": "17826", "SCANS": "17826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-1900000000-b8fd13336bf0e64cff06"}, "peaks": [[51.518002, 21.0], [55.8815, 18.0], [58.291199, 17.0], [58.4137, 19.0], [58.421501, 18.0], [58.4245, 42.0], [58.4342, 27.0], [58.438599, 26.0], [58.439602, 29.0], [58.442402, 23.0], [58.4436, 23.0], [58.4468, 39.0], [58.449299, 25.0], [58.459599, 31.0], [58.463402, 22.0], [65.919502, 18.0], [74.421898, 18.0], [79.247704, 18.0], [83.876701, 18.0], [86.020699, 20.0], [103.356003, 20.0], [106.042603, 30.0], [119.050301, 999.0], [126.0522, 19.0], [127.288101, 20.0], [127.651001, 20.0], [130.495895, 18.0], [131.419006, 19.0], [131.454102, 26.0], [131.460907, 25.0], [131.473297, 33.0], [131.479599, 28.0], [131.483704, 62.0], [131.488998, 44.0], [131.494598, 31.0], [131.498001, 40.0], [131.503098, 39.0], [131.5103, 44.0], [131.515594, 22.0], [131.555496, 22.0], [131.563705, 17.0], [131.596298, 19.0], [135.056702, 57.0], [135.064499, 46.0], [136.076797, 779.0], [136.986496, 18.0], [151.040298, 54.0], [165.042694, 21.0], [169.193802, 17.0], [171.4487, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 518.2556 Da; putative annotation: N/A; putative formula: C26H46O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339366", "EXTRACTSCAN": "17827", "SCANS": "17827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-9461503120-27c91c2d769a337ac640"}, "peaks": [[59.014, 885.0], [71.014198, 533.0], [72.865402, 178.0], [74.001801, 166.0], [89.025002, 697.0], [99.045799, 487.0], [101.025299, 345.0], [113.025597, 260.0], [119.035599, 401.0], [161.134201, 321.0], [205.123993, 828.0], [249.113998, 999.0], [286.908295, 206.0], [299.321899, 170.0], [367.266602, 382.0], [411.256592, 272.0], [429.178986, 535.0], [455.246094, 441.0], [499.237915, 605.0], [517.248779, 240.0], [679.304077, 953.0], [697.322998, 184.0], [779.057617, 239.0], [783.795776, 175.0], [859.35968, 685.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 231.1047 Da; putative annotation: N/A; putative formula: C14H14FNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:3025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339367", "EXTRACTSCAN": "17828", "SCANS": "17828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-0980000000-0dc57ee09ed4334ced5a"}, "peaks": [[116.0513, 453.0], [117.055397, 192.0], [142.067398, 154.0], [160.846695, 164.0], [185.108597, 418.0], [186.115707, 220.0], [229.097794, 999.0], [230.089493, 98.0], [230.105194, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 289.1606 Da; putative annotation: N/A; putative formula: C16H23N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:11364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339368", "EXTRACTSCAN": "17829", "SCANS": "17829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5930000000-db42e6bfba4dd209942c"}, "peaks": [[50.170101, 57.0], [54.184299, 67.0], [59.0131, 247.0], [63.177601, 59.0], [63.821201, 64.0], [71.013298, 214.0], [71.342003, 73.0], [71.529503, 74.0], [73.029099, 93.0], [79.332001, 63.0], [85.029099, 181.0], [87.033302, 68.0], [87.443001, 71.0], [89.024101, 180.0], [92.035004, 76.0], [95.013603, 92.0], [101.0243, 323.0], [107.260399, 75.0], [112.5737, 79.0], [113.024399, 379.0], [124.318298, 71.0], [128.959198, 65.0], [143.862503, 76.0], [145.735901, 74.0], [161.045593, 317.0], [165.128403, 999.0], [166.131805, 386.0], [195.874603, 80.0], [227.129303, 104.0], [227.812897, 70.0], [241.144302, 161.0], [243.562195, 80.0], [243.836395, 67.0], [250.803406, 69.0], [254.173203, 106.0], [265.144592, 260.0], [277.129395, 147.0], [296.158203, 85.0], [351.688995, 71.0], [436.876495, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 312.1072 Da; putative annotation: N/A; putative formula: C14H23N2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339369", "EXTRACTSCAN": "17830", "SCANS": "17830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-9400000000-7fa94b580635483c2a5e"}, "peaks": [[54.105499, 31.0], [55.850899, 34.0], [59.0135, 77.0], [59.933399, 33.0], [71.013901, 47.0], [72.992996, 71.0], [75.008904, 999.0], [81.114998, 35.0], [91.995499, 50.0], [99.092598, 36.0], [99.771896, 43.0], [160.051697, 39.0], [165.040894, 691.0], [222.585999, 40.0], [344.787506, 42.0], [344.951508, 40.0], [367.293396, 50.0], [463.199585, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 284.0132 Da; putative annotation: N/A; putative formula: C8H15O5P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339370", "EXTRACTSCAN": "17831", "SCANS": "17831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9600000000-44984c82131e78b7316c"}, "peaks": [[59.013599, 567.0], [59.729, 411.0], [64.042, 390.0], [64.841599, 399.0], [71.013901, 836.0], [72.993202, 999.0], [75.008797, 525.0], [78.566803, 420.0], [85.0299, 623.0], [113.5923, 437.0], [118.178802, 475.0], [122.895203, 685.0], [131.740402, 410.0], [148.910706, 697.0], [183.602097, 424.0], [193.035294, 526.0], [212.177505, 442.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 160.0894 Da; putative annotation: N/A; putative formula: C4H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_036:scan:2632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339371", "EXTRACTSCAN": "17832", "SCANS": "17832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-8910000000-359e8e991aec9129b9c6"}, "peaks": [[57.0336, 632.0], [59.012798, 999.0], [71.012802, 257.0], [71.0494, 196.0], [72.991898, 536.0], [73.028297, 473.0], [75.007896, 181.0], [83.049004, 244.0], [85.028397, 236.0], [87.007599, 653.0], [87.043999, 298.0], [95.049599, 198.0], [97.028801, 198.0], [97.065399, 208.0], [99.044098, 295.0], [101.0233, 159.0], [109.064697, 248.0], [111.043999, 274.0], [111.080803, 222.0], [113.022903, 284.0], [113.059601, 227.0], [115.038399, 267.0], [116.927299, 254.0], [123.044296, 161.0], [123.081497, 212.0], [125.059799, 227.0], [126.903397, 548.0], [127.038597, 196.0], [137.060501, 197.0], [137.096405, 180.0], [139.075897, 179.0], [149.095001, 170.0], [151.075806, 170.0], [151.113007, 154.0], [153.055405, 172.0], [161.097305, 196.0], [165.088593, 201.0], [177.090103, 203.0], [177.125702, 176.0], [178.287704, 225.0], [179.104904, 171.0], [189.087601, 182.0], [193.086807, 174.0], [203.144394, 280.0], [205.122299, 154.0], [207.137604, 169.0], [229.157806, 218.0], [247.172302, 180.0], [291.158203, 221.0], [309.160309, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 122.0739 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S56_neg_1:scan:804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339372", "EXTRACTSCAN": "17833", "SCANS": "17833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9723000000-86102ca57692b195d604"}, "peaks": [[54.559299, 176.0], [57.033798, 209.0], [59.012901, 716.0], [71.013199, 334.0], [72.992401, 259.0], [73.028702, 498.0], [75.008202, 242.0], [76.862297, 146.0], [79.956703, 237.0], [80.9161, 252.0], [80.964104, 727.0], [83.049202, 155.0], [85.028702, 556.0], [87.007797, 307.0], [87.044197, 300.0], [95.0494, 179.0], [97.028503, 242.0], [99.044197, 416.0], [100.775299, 197.0], [101.023598, 240.0], [101.059898, 194.0], [109.065804, 247.0], [111.0439, 227.0], [111.786697, 144.0], [113.022903, 233.0], [121.065399, 225.0], [123.044403, 302.0], [125.060303, 406.0], [127.039597, 199.0], [135.081207, 200.0], [137.060898, 249.0], [139.039398, 280.0], [141.055298, 242.0], [151.075897, 245.0], [153.055099, 172.0], [167.070404, 187.0], [181.086105, 199.0], [191.108093, 301.0], [191.789597, 147.0], [193.087799, 169.0], [209.082504, 157.0], [209.476593, 158.0], [215.050095, 164.0], [218.861801, 896.0], [239.092697, 165.0], [269.101715, 200.0], [314.980988, 273.0], [315.05661, 492.0], [315.100494, 999.0], [315.146606, 815.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 216.0998 Da; putative annotation: N/A; putative formula: C10H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P8_NEG:scan:3932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339373", "EXTRACTSCAN": "17834", "SCANS": "17834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1519300000-5fb0b76f00d49a119d14"}, "peaks": [[68.907204, 74.0], [73.326302, 78.0], [81.509697, 81.0], [86.876297, 76.0], [113.059402, 245.0], [147.930603, 76.0], [179.034103, 205.0], [180.627502, 84.0], [191.033997, 369.0], [247.097, 83.0], [249.075897, 189.0], [301.143799, 192.0], [319.156097, 184.0], [335.150513, 226.0], [363.145599, 999.0], [407.135986, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 338.1215 Da; putative annotation: N/A; putative formula: C13H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A15M_Neg_MS2_rep2:scan:358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339374", "EXTRACTSCAN": "17835", "SCANS": "17835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4802090000-4fcf1e6f609045fdb56f"}, "peaks": [[71.013397, 150.0], [73.028999, 24.0], [78.958504, 11.0], [83.013199, 15.0], [85.0289, 58.0], [87.008102, 19.0], [89.023804, 188.0], [95.0131, 33.0], [96.959297, 14.0], [97.028702, 12.0], [99.007797, 10.0], [101.023598, 226.0], [110.975098, 11.0], [113.023697, 253.0], [119.034203, 107.0], [125.023697, 21.0], [131.034302, 20.0], [143.034302, 59.0], [161.044907, 79.0], [179.055298, 69.0], [193.070801, 168.0], [221.065506, 17.0], [289.091187, 46.0], [323.096985, 14.0], [337.112793, 11.0], [355.123413, 294.0], [356.126801, 24.0], [471.169312, 11.0], [517.139771, 37.0], [517.174377, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 612.2295 Da; putative annotation: N/A; putative formula: C28H44N4O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339375", "EXTRACTSCAN": "17836", "SCANS": "17836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-410b0ced9402af5ccf41"}, "peaks": [[91.799599, 22.0], [109.028099, 16.0], [116.927101, 25.0], [133.028, 64.0], [134.035599, 18.0], [135.0439, 255.0], [135.054398, 13.0], [136.047394, 14.0], [137.022797, 39.0], [161.0112, 10.0], [161.023407, 122.0], [177.018295, 12.0], [178.025894, 18.0], [179.033997, 361.0], [179.050201, 14.0], [180.037201, 17.0], [193.049698, 999.0], [193.068207, 16.0], [194.052994, 34.0], [301.035309, 14.0], [339.051392, 16.0], [373.092896, 44.0], [737.126099, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 440.1557 Da; putative annotation: N/A; putative formula: C19H20N8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339376", "EXTRACTSCAN": "17837", "SCANS": "17837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-e2ab3220689fd8177158"}, "peaks": [[61.9869, 40.0], [65.944702, 13.0], [75.142998, 16.0], [91.799698, 33.0], [93.884399, 15.0], [102.288902, 17.0], [109.028503, 17.0], [116.927299, 54.0], [120.789398, 16.0], [132.020096, 17.0], [133.028107, 83.0], [134.035904, 32.0], [135.0439, 343.0], [137.023102, 30.0], [147.054794, 16.0], [149.790405, 16.0], [161.023193, 138.0], [177.018204, 21.0], [178.025894, 26.0], [179.033997, 417.0], [179.685593, 15.0], [187.555405, 15.0], [193.049698, 999.0], [193.068604, 16.0], [194.053497, 26.0], [229.807907, 17.0], [261.112915, 19.0], [289.737213, 16.0], [408.449188, 23.0], [452.382812, 16.0], [462.033112, 16.0], [484.626801, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 487.3152 Da; putative annotation: N/A; putative formula: C26H41N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "668.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E10_NEG:scan:4698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339377", "EXTRACTSCAN": "17838", "SCANS": "17838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9605000000-2dbbd7d2252338ec91a5"}, "peaks": [[54.047401, 234.0], [54.298801, 176.0], [59.0126, 896.0], [66.7192, 192.0], [71.012497, 352.0], [73.028198, 459.0], [78.199203, 180.0], [85.028297, 247.0], [89.826797, 183.0], [93.062698, 164.0], [101.023102, 251.0], [104.918701, 183.0], [112.039101, 309.0], [130.050293, 246.0], [141.597794, 201.0], [143.717499, 212.0], [148.055801, 212.0], [163.059906, 563.0], [338.271393, 211.0], [353.163391, 213.0], [356.281403, 356.0], [386.290985, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 462.3349 Da; putative annotation: N/A; putative formula: C28H46O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:5065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339378", "EXTRACTSCAN": "17839", "SCANS": "17839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-9500405000-ad810350f6bfb50de4e5"}, "peaks": [[50.413101, 86.0], [59.013802, 455.0], [59.930401, 84.0], [71.013901, 317.0], [78.959099, 119.0], [83.978798, 78.0], [89.0243, 494.0], [101.024696, 294.0], [103.816299, 88.0], [119.0355, 242.0], [120.816902, 82.0], [124.860199, 81.0], [130.571198, 96.0], [152.996506, 144.0], [253.215698, 105.0], [399.327515, 123.0], [417.335907, 268.0], [420.376892, 89.0], [461.326385, 239.0], [477.753296, 80.0], [479.372498, 103.0], [641.3927, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 183.054 Da; putative annotation: N/A; putative formula: C9H13NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_1_2:scan:2092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339379", "EXTRACTSCAN": "17840", "SCANS": "17840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0221191000-bd2aa1a6f3b894513903"}, "peaks": [[59.0145, 20.0], [59.020401, 26.0], [73.030296, 44.0], [89.020599, 48.0], [89.0299, 48.0], [101.024597, 69.0], [131.036301, 39.0], [161.043396, 130.0], [179.054993, 538.0], [221.066895, 814.0], [263.075012, 125.0], [281.087708, 86.0], [305.084412, 30.0], [323.092407, 123.0], [341.111206, 63.0], [383.11911, 268.0], [413.125397, 104.0], [455.146088, 110.0], [485.144501, 339.0], [515.159607, 466.0], [515.178589, 117.0], [545.172913, 999.0], [566.173279, 163.0], [596.160095, 84.0], [596.186584, 815.0], [596.206909, 313.0], [596.682373, 251.0], [624.26062, 128.0], [624.804077, 43.0], [626.148682, 193.0], [647.195129, 44.0], [656.221619, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 113.084 Da; putative annotation: NORLEUCINE; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339380", "EXTRACTSCAN": "17841", "SCANS": "17841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-4174c035ba1fed220261"}, "peaks": [[59.012501, 195.0], [71.012398, 37.0], [72.991699, 415.0], [73.028, 21.0], [75.0075, 31.0], [78.957603, 16.0], [85.028099, 70.0], [87.007301, 26.0], [91.799202, 16.0], [97.028, 16.0], [101.023102, 40.0], [103.002296, 82.0], [110.096298, 55.0], [113.023102, 122.0], [115.075104, 22.0], [126.091202, 18.0], [130.086105, 999.0], [131.033798, 10.0], [152.106903, 14.0], [164.107605, 21.0], [172.096893, 51.0], [182.118103, 18.0], [214.108505, 16.0], [226.108002, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 238.0637 Da; putative annotation: Dihydrodaidzein; putative formula: C15H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339381", "EXTRACTSCAN": "17842", "SCANS": "17842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9810000000-3437602bdec155a499d7"}, "peaks": [[55.018002, 27.0], [57.033699, 130.0], [59.013, 370.0], [61.987598, 24.0], [65.002502, 22.0], [67.018204, 27.0], [68.997299, 31.0], [71.013199, 409.0], [72.992401, 146.0], [75.008202, 257.0], [79.956802, 334.0], [80.9646, 27.0], [84.021103, 20.0], [85.0242, 23.0], [85.029099, 522.0], [85.034203, 20.0], [87.008301, 135.0], [89.023903, 34.0], [91.0186, 601.0], [92.021896, 26.0], [92.082703, 33.0], [93.034103, 92.0], [95.013496, 104.0], [96.045303, 19.0], [96.959801, 474.0], [99.0084, 145.0], [103.003502, 59.0], [107.050201, 788.0], [108.053497, 61.0], [113.024498, 744.0], [114.027603, 24.0], [115.0037, 19.0], [117.019402, 29.0], [119.050102, 21.0], [121.029503, 139.0], [133.029602, 21.0], [135.008896, 182.0], [148.016998, 25.0], [149.024399, 999.0], [150.028, 72.0], [153.019302, 83.0], [175.024902, 191.0], [187.007004, 314.0], [193.035904, 35.0], [255.066406, 449.0], [256.069214, 100.0], [430.126312, 24.0], [430.215698, 79.0], [431.100098, 28.0], [431.229004, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 356.1573 Da; putative annotation: 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate; putative formula: C21H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339382", "EXTRACTSCAN": "17843", "SCANS": "17843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02or-0109103200-b9b70686836e31234fcd"}, "peaks": [[138.159302, 287.0], [161.063995, 271.0], [215.014999, 152.0], [313.143402, 836.0], [373.164215, 999.0], [373.200806, 336.0], [393.203705, 495.0], [477.200409, 458.0], [619.285706, 484.0], [619.317627, 516.0], [623.349304, 103.0], [729.332825, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 18.01 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:2114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339383", "EXTRACTSCAN": "17844", "SCANS": "17844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5490000000-4a43cbdcd6b6934defe3"}, "peaks": [[57.033199, 70.0], [59.012299, 88.0], [68.709602, 34.0], [70.292503, 40.0], [72.991699, 108.0], [73.028099, 84.0], [77.747398, 38.0], [82.420998, 33.0], [85.028198, 91.0], [87.007401, 61.0], [95.048897, 128.0], [96.959, 47.0], [97.028198, 136.0], [97.064697, 101.0], [98.283302, 36.0], [109.028099, 132.0], [109.064697, 44.0], [119.5298, 34.0], [123.079597, 57.0], [125.059502, 72.0], [139.038406, 119.0], [147.080399, 65.0], [165.0905, 116.0], [166.406906, 33.0], [183.029404, 68.0], [183.100494, 62.0], [191.070694, 79.0], [197.081299, 74.0], [205.919907, 40.0], [209.0811, 646.0], [227.056793, 53.0], [227.091705, 999.0], [227.128601, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 196.0145 Da; putative annotation: N/A; putative formula: C6H13OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:11747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339384", "EXTRACTSCAN": "17845", "SCANS": "17845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ar-9711000000-76095ad3976107e1d919"}, "peaks": [[43.239201, 184.0], [43.851101, 187.0], [59.014099, 458.0], [71.013901, 270.0], [71.189102, 173.0], [79.027901, 210.0], [79.182297, 181.0], [89.025002, 776.0], [101.024597, 243.0], [161.045303, 229.0], [179.056595, 627.0], [181.073898, 999.0], [221.067093, 269.0], [229.265793, 171.0], [343.123505, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 72.0559 Da; putative annotation: N/A; putative formula: H4N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S3_W1:scan:1459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339385", "EXTRACTSCAN": "17846", "SCANS": "17846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mk-4900000000-3df56937a94c57c6335c"}, "peaks": [[57.036301, 120.0], [59.014702, 688.0], [61.9897, 88.0], [71.013199, 31.0], [71.050697, 338.0], [73.029503, 72.0], [85.029198, 138.0], [89.025597, 53.0], [101.026802, 56.0], [103.037201, 180.0], [103.052696, 38.0], [114.056198, 159.0], [117.055901, 589.0], [119.033203, 81.0], [127.042099, 21.0], [130.089294, 85.0], [131.071304, 21.0], [138.089401, 99.0], [147.065903, 999.0], [149.075607, 23.0], [163.063202, 36.0], [182.080994, 369.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339386", "EXTRACTSCAN": "17847", "SCANS": "17847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-1916000000-e91e85a88ca8b1d2484d"}, "peaks": [[55.813702, 72.0], [59.013199, 266.0], [71.013397, 130.0], [83.049896, 232.0], [89.0242, 129.0], [91.914398, 201.0], [95.286201, 79.0], [98.301697, 74.0], [100.681396, 93.0], [101.024399, 320.0], [109.029503, 215.0], [111.008499, 82.0], [119.034897, 97.0], [121.029404, 525.0], [124.0905, 85.0], [125.024498, 457.0], [135.045105, 133.0], [137.024506, 185.0], [142.544601, 81.0], [147.045303, 148.0], [148.620895, 77.0], [149.408707, 71.0], [161.024094, 99.0], [165.055695, 999.0], [166.998795, 100.0], [169.014099, 992.0], [176.048203, 140.0], [179.071793, 399.0], [179.770996, 74.0], [187.038803, 94.0], [189.055801, 75.0], [191.071304, 137.0], [203.071701, 104.0], [205.087006, 820.0], [206.0905, 134.0], [218.058899, 165.0], [300.999207, 279.0], [327.123505, 984.0], [328.127197, 217.0], [340.095001, 347.0], [341.098785, 140.0], [345.134186, 488.0], [346.137909, 125.0], [355.118896, 778.0], [356.122314, 422.0], [357.128296, 71.0], [387.144989, 187.0], [395.605408, 73.0], [417.154694, 159.0], [490.132812, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 267.1469 Da; putative annotation: N/A; putative formula: C14H21NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_G6:scan:790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339387", "EXTRACTSCAN": "17848", "SCANS": "17848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-5921000000-d5d13fa24b8c4763f5af"}, "peaks": [[50.584801, 109.0], [59.013199, 214.0], [61.088799, 117.0], [68.583603, 98.0], [69.0289, 101.0], [71.013199, 407.0], [73.0289, 155.0], [74.813103, 111.0], [85.029198, 159.0], [89.024101, 412.0], [92.733398, 117.0], [95.752296, 121.0], [100.603897, 124.0], [101.024803, 236.0], [113.024399, 299.0], [125.097397, 192.0], [143.035004, 207.0], [151.076202, 186.0], [152.083603, 359.0], [153.092194, 999.0], [155.876694, 117.0], [159.029297, 174.0], [161.045502, 552.0], [200.657394, 131.0], [205.124496, 161.0], [220.594604, 134.0], [223.133698, 460.0], [385.187286, 566.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 162.1046 Da; putative annotation: N/A; putative formula: C11H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339388", "EXTRACTSCAN": "17849", "SCANS": "17849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9611000000-57e840f3e573599c5e2e"}, "peaks": [[57.033501, 515.0], [58.479801, 84.0], [59.010201, 90.0], [59.012901, 941.0], [59.960201, 93.0], [69.887001, 82.0], [71.012802, 230.0], [72.992104, 229.0], [73.028397, 355.0], [78.917702, 112.0], [83.048897, 200.0], [85.028397, 256.0], [87.007698, 999.0], [87.044197, 173.0], [89.023499, 143.0], [97.028198, 145.0], [97.064903, 322.0], [99.043999, 265.0], [109.064499, 112.0], [111.044098, 228.0], [111.080002, 116.0], [113.0233, 158.0], [113.0597, 253.0], [115.039001, 182.0], [125.059799, 179.0], [125.096001, 87.0], [127.038696, 197.0], [127.075798, 145.0], [129.054306, 156.0], [135.080505, 106.0], [137.059998, 109.0], [139.075607, 219.0], [143.070999, 198.0], [153.055206, 115.0], [153.090195, 126.0], [179.1073, 708.0], [183.892502, 98.0], [220.094696, 412.0], [223.097198, 370.0], [243.616699, 83.0], [355.214386, 138.0], [399.15921, 262.0], [399.208008, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:102040 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100642_neg:scan:1620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339389", "EXTRACTSCAN": "17850", "SCANS": "17850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-8eb2de3d8d01074f256a"}, "peaks": [[55.994301, 10.0], [64.304802, 10.0], [78.204803, 20.0], [78.209297, 38.0], [91.921898, 14.0], [101.950996, 11.0], [128.050293, 45.0], [131.037201, 140.0], [144.044998, 307.0], [146.048401, 13.0], [146.051407, 12.0], [146.060806, 999.0], [162.056503, 22.0], [172.039993, 31.0], [190.035995, 13.0], [190.050598, 939.0], [190.927704, 14.0], [212.033096, 17.0], [218.339203, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 98.0729 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339390", "EXTRACTSCAN": "17851", "SCANS": "17851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-4900000000-e6132d42f840e9e2ef08"}, "peaks": [[50.1255, 16.0], [57.033798, 36.0], [58.005402, 23.0], [59.013199, 177.0], [69.571701, 16.0], [69.995003, 21.0], [71.009804, 28.0], [71.013397, 347.0], [72.9925, 81.0], [73.029198, 23.0], [81.034302, 68.0], [82.281303, 17.0], [83.013603, 81.0], [85.029198, 47.0], [87.008499, 772.0], [93.878899, 19.0], [99.008499, 59.0], [108.021698, 103.0], [111.008499, 27.0], [111.081703, 22.0], [112.988197, 22.0], [113.0243, 38.0], [115.0037, 802.0], [117.019302, 41.0], [123.045197, 207.0], [123.081398, 77.0], [124.0168, 24.0], [125.024399, 133.0], [125.097603, 24.0], [127.003197, 19.0], [127.0756, 20.0], [129.245407, 19.0], [136.053101, 21.0], [137.061203, 21.0], [139.003601, 38.0], [139.077103, 25.0], [151.076294, 180.0], [165.091904, 58.0], [167.035095, 205.0], [167.070694, 23.0], [169.087296, 29.0], [175.024704, 999.0], [181.086807, 41.0], [193.051102, 19.0], [193.087006, 72.0], [211.097504, 105.0], [213.076797, 36.0], [273.078308, 35.0], [273.101105, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 188.0847 Da; putative annotation: N/A; putative formula: C5H12N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339391", "EXTRACTSCAN": "17852", "SCANS": "17852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fs-7910000000-194099a1aab11e19f634"}, "peaks": [[57.0336, 375.0], [59.012798, 948.0], [69.0336, 331.0], [71.012703, 666.0], [72.992104, 839.0], [73.028503, 999.0], [75.007599, 722.0], [83.012299, 244.0], [83.049202, 454.0], [85.028397, 692.0], [87.007599, 567.0], [89.023102, 310.0], [97.028198, 601.0], [99.0438, 676.0], [101.023499, 448.0], [105.8666, 220.0], [107.049103, 297.0], [109.028397, 350.0], [109.064697, 258.0], [111.008102, 229.0], [111.044197, 323.0], [113.023102, 583.0], [115.039101, 275.0], [116.927696, 405.0], [121.064796, 318.0], [123.043999, 306.0], [125.023003, 290.0], [125.059799, 228.0], [125.8722, 236.0], [135.080902, 276.0], [137.060394, 293.0], [139.039093, 464.0], [141.054794, 255.0], [149.059601, 327.0], [151.0755, 255.0], [160.841293, 543.0], [162.838104, 561.0], [163.076202, 224.0], [165.054901, 379.0], [167.070099, 351.0], [177.055603, 271.0], [179.070999, 329.0], [181.086807, 259.0], [205.085999, 234.0], [225.801102, 300.0], [225.822601, 260.0], [233.0811, 244.0], [245.117798, 243.0], [483.19931, 256.0], [529.222717, 664.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 172.089 Da; putative annotation: N/A; putative formula: C12H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339392", "EXTRACTSCAN": "17853", "SCANS": "17853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-7910000000-ef6096198d70e7aca8c2"}, "peaks": [[57.033401, 245.0], [59.012798, 613.0], [71.012802, 357.0], [72.991997, 689.0], [73.028603, 999.0], [75.007797, 431.0], [83.012901, 338.0], [85.028397, 385.0], [87.007599, 571.0], [87.043999, 269.0], [93.033203, 224.0], [95.049301, 235.0], [97.028397, 371.0], [99.007698, 212.0], [99.044197, 315.0], [101.023201, 496.0], [107.049004, 289.0], [109.028702, 264.0], [109.065498, 193.0], [111.044197, 454.0], [113.0233, 371.0], [113.059898, 210.0], [115.038696, 229.0], [121.064903, 266.0], [123.044296, 395.0], [125.0233, 407.0], [127.039497, 281.0], [133.064606, 181.0], [135.044006, 192.0], [137.059601, 447.0], [139.038696, 384.0], [141.055206, 232.0], [149.060196, 341.0], [151.039597, 243.0], [151.075699, 254.0], [153.054993, 265.0], [161.059692, 252.0], [162.838806, 192.0], [165.054092, 233.0], [165.090805, 202.0], [167.070694, 256.0], [189.0914, 200.0], [191.070999, 186.0], [217.086304, 217.0], [225.919907, 392.0], [225.943893, 217.0], [257.117706, 322.0], [287.127899, 202.0], [435.161713, 209.0], [513.205811, 568.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_11_T10_NEG:scan:2490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339393", "EXTRACTSCAN": "17854", "SCANS": "17854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9400000000-39bb7ae6b606b328c2c9"}, "peaks": [[59.012901, 259.0], [59.013401, 280.0], [59.013802, 204.0], [63.080399, 207.0], [63.080898, 182.0], [70.241203, 180.0], [71.011803, 196.0], [71.012398, 459.0], [71.012901, 816.0], [71.013496, 999.0], [71.014099, 730.0], [71.014603, 278.0], [72.992104, 198.0], [72.992699, 245.0], [72.993301, 211.0], [80.328796, 203.0], [80.329498, 180.0], [82.643204, 222.0], [82.643898, 247.0], [82.6446, 205.0], [86.676102, 183.0], [86.676903, 215.0], [86.677597, 193.0], [89.0224, 269.0], [89.023201, 640.0], [89.024002, 973.0], [89.024803, 905.0], [89.025597, 550.0], [89.026398, 201.0], [97.816597, 196.0], [97.817497, 235.0], [97.818398, 189.0], [101.022797, 218.0], [101.023804, 337.0], [101.024803, 356.0], [101.025703, 265.0], [101.085503, 180.0], [101.086403, 209.0], [101.087402, 185.0], [113.624702, 196.0], [113.6259, 221.0], [119.046898, 200.0], [119.048203, 394.0], [119.0494, 860.0], [119.050598, 899.0], [119.051903, 606.0], [119.053101, 257.0], [297.169495, 228.0], [297.174408, 250.0], [297.179199, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Final:scan:9890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339394", "EXTRACTSCAN": "17855", "SCANS": "17855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7935000000-262a5985b6bb094854e8"}, "peaks": [[51.4692, 133.0], [53.4436, 131.0], [57.033901, 209.0], [63.732498, 144.0], [63.911999, 168.0], [65.311699, 177.0], [65.901802, 171.0], [69.944099, 149.0], [74.532402, 170.0], [75.6427, 154.0], [77.309402, 146.0], [79.366203, 160.0], [80.733597, 218.0], [82.892799, 160.0], [83.049797, 551.0], [91.9133, 340.0], [97.7808, 164.0], [102.337097, 166.0], [108.402298, 155.0], [109.029503, 532.0], [112.571098, 215.0], [119.617104, 173.0], [121.029297, 903.0], [135.045303, 203.0], [137.618805, 190.0], [143.378494, 194.0], [144.610596, 174.0], [156.750595, 160.0], [171.102905, 420.0], [177.055893, 261.0], [185.437897, 161.0], [201.113693, 239.0], [205.087204, 840.0], [237.113403, 297.0], [238.035995, 186.0], [242.354706, 166.0], [300.998505, 464.0], [327.12381, 511.0], [359.149597, 999.0], [359.207794, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 497.2112 Da; putative annotation: N/A; putative formula: C23H36N3O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339395", "EXTRACTSCAN": "17856", "SCANS": "17856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4914000000-2158f1afafae25b7af5c"}, "peaks": [[55.017601, 19.0], [58.004601, 24.0], [58.0285, 62.0], [59.009602, 21.0], [59.012501, 384.0], [68.3629, 18.0], [69.033096, 21.0], [71.012497, 152.0], [72.991798, 44.0], [73.028099, 64.0], [80.049202, 58.0], [81.033302, 29.0], [83.012497, 30.0], [84.043999, 38.0], [85.028198, 112.0], [87.007301, 38.0], [89.023102, 125.0], [94.028503, 25.0], [98.0597, 28.0], [99.0439, 28.0], [101.023102, 128.0], [103.038803, 127.0], [108.044098, 57.0], [109.028397, 71.0], [112.039299, 132.0], [117.054497, 71.0], [119.033798, 52.0], [125.0233, 20.0], [126.055, 197.0], [127.038696, 53.0], [140.033997, 23.0], [142.050003, 76.0], [145.049698, 72.0], [147.065308, 185.0], [154.050095, 467.0], [163.060303, 347.0], [166.049896, 24.0], [168.065506, 23.0], [184.060593, 186.0], [186.076904, 40.0], [191.091904, 78.0], [202.070801, 77.0], [256.082611, 42.0], [265.129608, 136.0], [288.109497, 38.0], [330.119598, 98.0], [348.130096, 999.0], [429.196289, 26.0], [614.268311, 94.0], [660.276184, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 340.1373 Da; putative annotation: N/A; putative formula: C16H25N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339396", "EXTRACTSCAN": "17857", "SCANS": "17857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1900000000-65ac8f5d13589ec7f2a4"}, "peaks": [[71.013397, 96.0], [72.992302, 75.0], [74.024002, 171.0], [81.193398, 53.0], [82.995399, 58.0], [85.028801, 65.0], [89.023697, 167.0], [101.023697, 165.0], [113.023399, 198.0], [118.015198, 62.0], [118.050102, 999.0], [119.034103, 113.0], [131.033997, 94.0], [136.204697, 51.0], [142.710297, 52.0], [143.411194, 51.0], [152.028503, 52.0], [173.537994, 985.0], [173.555893, 151.0], [175.024307, 107.0], [188.949203, 60.0], [193.034103, 484.0], [355.087402, 93.0], [415.144989, 94.0], [488.174988, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 386.0994 Da; putative annotation: N/A; putative formula: C15H31OPS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_RA8_01_3154:scan:252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339397", "EXTRACTSCAN": "17858", "SCANS": "17858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0092000000-80c8e5883975045cc571"}, "peaks": [[95.011101, 191.0], [164.046097, 88.0], [195.060898, 88.0], [239.058304, 48.0], [250.060898, 67.0], [265.083801, 56.0], [267.064697, 999.0], [282.093597, 298.0], [283.066711, 136.0], [297.111298, 209.0], [341.098114, 318.0], [385.091187, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381059-01!5-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-3-hydroxydecanoic acid (delta mass: 204.1406 Da; putative annotation: N/A; putative formula: C8H20N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.521000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C12_GC12_01_3122:scan:368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339398", "EXTRACTSCAN": "17859", "SCANS": "17859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0191000000-e282f80da633ce93df35"}, "peaks": [[185.113495, 217.0], [203.133408, 999.0], [204.127197, 43.0], [319.950714, 69.0], [389.260895, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 316.0406 Da; putative annotation: N/A; putative formula: C16H12O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339399", "EXTRACTSCAN": "17860", "SCANS": "17860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9412000000-e83e362dc542a4015d30"}, "peaks": [[57.0336, 180.0], [59.012798, 584.0], [69.033699, 169.0], [71.012703, 527.0], [72.992401, 418.0], [73.028503, 361.0], [75.007698, 393.0], [77.136497, 83.0], [79.956497, 100.0], [83.012604, 129.0], [83.049103, 140.0], [85.028702, 532.0], [86.024101, 95.0], [86.789803, 95.0], [87.007698, 226.0], [87.044403, 126.0], [93.033501, 107.0], [95.049202, 110.0], [97.028198, 405.0], [99.007599, 123.0], [99.0438, 202.0], [100.056702, 89.0], [101.023102, 176.0], [103.002701, 133.0], [110.024399, 105.0], [112.984703, 135.0], [113.023399, 302.0], [115.039299, 132.0], [116.927696, 169.0], [123.044098, 208.0], [125.059097, 130.0], [127.039597, 99.0], [129.389404, 111.0], [135.080002, 125.0], [137.060196, 137.0], [145.223297, 96.0], [151.075607, 89.0], [155.070297, 96.0], [159.029297, 218.0], [163.074997, 120.0], [219.660202, 492.0], [219.685806, 195.0], [247.259796, 82.0], [269.093689, 88.0], [271.119904, 152.0], [335.116211, 93.0], [367.140411, 193.0], [385.150604, 999.0], [493.162201, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 134.0736 Da; putative annotation: N/A; putative formula: C2H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339400", "EXTRACTSCAN": "17861", "SCANS": "17861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9700200000-ac441fe45ac25d946065"}, "peaks": [[57.0336, 326.0], [59.012901, 960.0], [69.033501, 188.0], [71.012802, 545.0], [72.992104, 773.0], [73.028503, 850.0], [75.007797, 999.0], [81.033401, 189.0], [83.049202, 175.0], [85.028297, 543.0], [87.007599, 429.0], [89.023499, 493.0], [95.049004, 255.0], [97.028297, 421.0], [99.007301, 256.0], [99.044098, 399.0], [101.0233, 323.0], [107.048897, 189.0], [109.028397, 263.0], [109.065002, 164.0], [111.007599, 245.0], [111.0439, 370.0], [113.023499, 250.0], [113.059502, 179.0], [115.038902, 279.0], [123.044403, 384.0], [125.0233, 277.0], [125.059799, 171.0], [127.039001, 224.0], [129.054398, 184.0], [135.080902, 195.0], [137.059998, 316.0], [139.038498, 267.0], [139.074203, 180.0], [151.074707, 210.0], [153.055298, 222.0], [159.081299, 176.0], [162.838196, 287.0], [165.055206, 209.0], [169.050095, 190.0], [169.740494, 161.0], [177.054901, 218.0], [223.920898, 173.0], [225.7827, 192.0], [383.196411, 168.0], [399.167694, 161.0], [401.219299, 473.0], [439.161713, 162.0], [475.180786, 807.0], [475.254089, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 612.3522 Da; putative annotation: N/A; putative formula: C33H48N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339401", "EXTRACTSCAN": "17862", "SCANS": "17862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9600001100-c30bff19292046cd3fbc"}, "peaks": [[55.018002, 31.0], [57.033699, 27.0], [58.0051, 11.0], [59.012901, 999.0], [71.012901, 601.0], [72.992302, 13.0], [73.028603, 184.0], [75.007896, 13.0], [83.013, 75.0], [85.028603, 247.0], [87.007896, 39.0], [89.023499, 534.0], [95.013, 48.0], [97.028702, 38.0], [99.007896, 72.0], [101.023598, 741.0], [103.0392, 60.0], [111.008003, 62.0], [113.023598, 431.0], [115.039398, 25.0], [119.034203, 267.0], [125.023697, 45.0], [127.0392, 13.0], [129.0186, 60.0], [131.034195, 33.0], [141.0186, 30.0], [143.034393, 101.0], [149.044998, 14.0], [159.029495, 58.0], [161.044998, 170.0], [163.060593, 31.0], [179.055801, 34.0], [205.070999, 14.0], [247.082504, 29.0], [303.498596, 12.0], [467.30191, 127.0], [611.344727, 58.0], [613.358582, 16.0], [629.355408, 364.0], [775.414185, 579.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 44.1561 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_QC_Pool_L_197_NEG_21Mar17_Lola-WCSH7906:scan:4064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339402", "EXTRACTSCAN": "17863", "SCANS": "17863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07or-0960000000-c4a7bba67c51af3bd481"}, "peaks": [[138.9832, 158.0], [153.116394, 115.0], [167.107605, 768.0], [173.138596, 999.0], [183.274094, 91.0], [193.678894, 112.0], [195.078705, 232.0], [209.2202, 955.0], [211.076508, 803.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 428.2301 Da; putative annotation: N/A; putative formula: C26H37OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:7668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339403", "EXTRACTSCAN": "17864", "SCANS": "17864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9400600000-b4e4e7886cc67697a6d8"}, "peaks": [[57.034401, 87.0], [59.013599, 196.0], [61.0294, 52.0], [71.013603, 272.0], [72.992699, 149.0], [73.004997, 32.0], [75.008499, 393.0], [76.0121, 35.0], [85.029297, 365.0], [86.0326, 61.0], [87.008797, 58.0], [87.785698, 38.0], [89.024803, 33.0], [94.166298, 34.0], [95.013802, 68.0], [99.008698, 73.0], [101.0242, 175.0], [105.056, 51.0], [113.0243, 447.0], [114.027901, 94.0], [166.537796, 37.0], [175.025299, 128.0], [186.1315, 41.0], [316.658112, 35.0], [413.270996, 49.0], [427.219299, 342.0], [428.223511, 999.0], [470.233887, 110.0], [542.256226, 128.0], [546.251587, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANDELIC ACID (delta mass: 206.0944 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085108:zzx14025:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339404", "EXTRACTSCAN": "17865", "SCANS": "17865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0901000000-47f50cdcbab698dd1a09"}, "peaks": [[93.033699, 17.0], [108.020897, 17.0], [121.0289, 132.0], [122.036598, 46.0], [134.037201, 10.0], [136.016098, 912.0], [137.024002, 34.0], [151.039703, 999.0], [160.052795, 11.0], [162.031693, 17.0], [163.039597, 20.0], [175.076004, 14.0], [177.055695, 18.0], [342.111206, 47.0], [357.135315, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 318.121 Da; putative annotation: N/A; putative formula: C18H23OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8505:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339405", "EXTRACTSCAN": "17866", "SCANS": "17866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1944314500-b57fe83e4f47dcb4cc23"}, "peaks": [[87.008102, 131.0], [99.0476, 120.0], [101.025497, 125.0], [113.027603, 354.0], [119.033897, 102.0], [125.0261, 69.0], [143.0298, 164.0], [161.047699, 335.0], [169.013199, 63.0], [179.052902, 487.0], [181.046906, 27.0], [185.004395, 71.0], [189.089905, 78.0], [206.029007, 64.0], [221.067703, 528.0], [242.940201, 93.0], [263.075989, 144.0], [273.460907, 42.0], [282.402893, 47.0], [305.087799, 63.0], [310.451599, 124.0], [323.094788, 241.0], [323.126892, 83.0], [341.110901, 107.0], [352.305603, 108.0], [356.031494, 102.0], [399.91629, 68.0], [416.882385, 80.0], [473.803192, 31.0], [484.662598, 34.0], [485.152405, 597.0], [503.15979, 43.0], [576.1875, 50.0], [583.085327, 46.0], [585.196411, 164.0], [647.207886, 549.0], [665.220825, 344.0], [666.223816, 84.0], [676.75708, 33.0], [747.263123, 999.0], [748.302429, 54.0], [751.716187, 46.0], [794.94812, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 318.2407 Da; putative annotation: N/A; putative formula: C17H34O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:11934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339406", "EXTRACTSCAN": "17867", "SCANS": "17867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-7910200000-5510460e13ced66a4943"}, "peaks": [[55.3666, 184.0], [55.845402, 166.0], [61.987801, 304.0], [64.594398, 174.0], [71.013397, 775.0], [73.029198, 220.0], [77.687202, 193.0], [81.897797, 204.0], [83.768402, 177.0], [85.029099, 538.0], [101.0242, 999.0], [113.024696, 454.0], [129.691803, 189.0], [131.908997, 215.0], [146.938797, 337.0], [161.045807, 674.0], [169.014496, 632.0], [215.609604, 216.0], [226.566605, 216.0], [275.020813, 224.0], [309.198395, 237.0], [421.47641, 245.0], [433.281006, 298.0], [474.944305, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 220.0577 Da; putative annotation: N/A; putative formula: C8H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:4216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339407", "EXTRACTSCAN": "17868", "SCANS": "17868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-7900000000-0a7570b3b07992da1f94"}, "peaks": [[40.9986, 11.0], [43.016102, 11.0], [43.414299, 11.0], [44.997101, 108.0], [45.329601, 11.0], [52.0966, 11.0], [55.018299, 13.0], [57.0327, 25.0], [59.008801, 298.0], [61.985199, 38.0], [71.013199, 179.0], [75.000801, 13.0], [83.0131, 13.0], [85.024002, 310.0], [87.007797, 51.0], [88.7481, 25.0], [89.0224, 999.0], [95.010002, 25.0], [99.008904, 13.0], [101.017303, 111.0], [112.681297, 25.0], [113.020203, 860.0], [114.510201, 11.0], [115.133698, 11.0], [115.722504, 11.0], [116.094803, 11.0], [116.531303, 11.0], [117.017303, 13.0], [117.610901, 11.0], [118.6772, 25.0], [119.028099, 554.0], [120.260902, 11.0], [125.015404, 13.0], [131.027405, 73.0], [141.011002, 25.0], [143.034195, 51.0], [149.037598, 51.0], [159.018494, 25.0], [161.045303, 70.0], [173.031494, 13.0], [179.050507, 656.0], [179.820496, 13.0], [181.055099, 13.0], [207.055405, 13.0], [225.0569, 13.0], [251.157394, 13.0], [316.979401, 13.0], [339.165985, 13.0], [363.224396, 13.0], [399.190704, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 45.8133 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.938000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339408", "EXTRACTSCAN": "17869", "SCANS": "17869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-6915000000-709bed886445b188e63c"}, "peaks": [[71.014099, 513.0], [72.017502, 176.0], [85.029999, 93.0], [89.025101, 865.0], [90.028603, 179.0], [90.602303, 73.0], [95.5877, 80.0], [101.025703, 356.0], [101.147202, 82.0], [102.028702, 110.0], [111.584503, 73.0], [113.025497, 166.0], [114.0289, 164.0], [119.036102, 123.0], [122.728996, 81.0], [122.982101, 80.0], [130.983994, 403.0], [143.035004, 91.0], [158.977798, 454.0], [160.812897, 100.0], [160.975403, 126.0], [165.7966, 92.0], [179.055099, 155.0], [180.057693, 99.0], [194.151901, 94.0], [243.781693, 95.0], [272.958313, 102.0], [274.958099, 329.0], [306.054901, 86.0], [307.794891, 81.0], [341.111908, 123.0], [342.111908, 999.0], [343.11499, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 251.0837 Da; putative annotation: N/A; putative formula: C10H21NS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339409", "EXTRACTSCAN": "17870", "SCANS": "17870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-1934110000-9f80e7e3d3e1415e3783"}, "peaks": [[51.911598, 57.0], [58.516998, 62.0], [79.9561, 86.0], [83.049103, 97.0], [83.225098, 70.0], [96.958702, 70.0], [109.028099, 105.0], [121.0289, 183.0], [128.0345, 108.0], [147.044403, 268.0], [170.117798, 999.0], [179.071106, 237.0], [180.011902, 233.0], [196.134506, 216.0], [205.086197, 614.0], [259.027893, 411.0], [318.172607, 104.0], [327.123688, 840.0], [398.128601, 197.0], [407.078308, 93.0], [427.987305, 78.0], [498.252014, 115.0], [578.208923, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381214-01_C21H30O12_beta-D-Glucopyranoside, 2-hydroxy-4-(2-propen-1-yl)phenyl 6-O-beta-D-glucopyranosyl- (delta mass: 208.061 Da; putative annotation: N/A; putative formula: C9H4N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_GA7_01_8455:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339410", "EXTRACTSCAN": "17871", "SCANS": "17871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0901400000-8a5247bdf3634929a809"}, "peaks": [[149.063599, 999.0], [173.018494, 82.0], [179.059006, 212.0], [263.063812, 87.0], [311.119293, 129.0], [323.100403, 137.0], [431.047485, 52.0], [471.658508, 69.0], [473.166199, 504.0], [633.144775, 49.0], [635.219482, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 180.0888 Da; putative annotation: N/A; putative formula: C9H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:3164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339411", "EXTRACTSCAN": "17872", "SCANS": "17872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-7df23de52a444710b4f7"}, "peaks": [[59.012402, 16.0], [80.963997, 20.0], [92.659203, 13.0], [127.075897, 13.0], [128.302002, 10.0], [129.054993, 77.0], [130.087494, 12.0], [134.036606, 103.0], [149.048203, 11.0], [149.060303, 216.0], [163.038193, 43.0], [169.122604, 14.0], [178.026398, 159.0], [180.041504, 15.0], [181.120895, 11.0], [187.097504, 12.0], [192.042999, 88.0], [193.031097, 16.0], [193.051498, 999.0], [193.069305, 19.0], [199.134201, 57.0], [200.140106, 17.0], [201.113007, 16.0], [204.041595, 12.0], [207.065704, 251.0], [213.112503, 16.0], [225.113007, 134.0], [243.123001, 38.0], [284.108612, 10.0], [299.131012, 40.0], [311.128693, 18.0], [329.139008, 46.0], [337.207306, 13.0], [372.148285, 13.0], [373.185394, 11.0], [373.22641, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46RZM_BESC-388-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run424:scan:2195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339412", "EXTRACTSCAN": "17873", "SCANS": "17873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4930000000-ca753d2d4f32025daac4"}, "peaks": [[59.0131, 29.0], [71.013298, 40.0], [72.992401, 16.0], [73.028801, 12.0], [75.008301, 565.0], [76.801399, 11.0], [85.029198, 40.0], [87.0084, 82.0], [89.024101, 25.0], [101.0242, 36.0], [101.995697, 30.0], [103.003601, 999.0], [108.021599, 39.0], [109.029602, 55.0], [113.024597, 14.0], [119.520203, 10.0], [131.035202, 17.0], [152.011398, 87.0], [153.019302, 301.0], [192.145706, 11.0], [197.658203, 10.0], [201.541, 10.0], [239.128403, 15.0], [283.045898, 200.0], [283.082214, 272.0], [283.113708, 23.0], [283.263397, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 904.504 Da; putative annotation: N/A; putative formula: C59H64N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1083.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339413", "EXTRACTSCAN": "17874", "SCANS": "17874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-6900000160-f1103deec48b3a01eba3"}, "peaks": [[80.736, 15.0], [83.012802, 34.0], [85.028503, 126.0], [87.007797, 25.0], [89.023399, 460.0], [89.029701, 22.0], [95.012703, 81.0], [95.684402, 13.0], [96.827103, 15.0], [97.028603, 34.0], [97.277397, 46.0], [99.007401, 15.0], [99.607498, 11.0], [99.936203, 14.0], [101.023399, 341.0], [113.023399, 420.0], [119.034302, 90.0], [125.023903, 50.0], [131.034195, 55.0], [142.026596, 37.0], [143.034302, 126.0], [149.044907, 55.0], [153.354797, 13.0], [161.044998, 271.0], [179.055405, 81.0], [225.137207, 16.0], [323.099792, 18.0], [419.353485, 15.0], [515.372803, 51.0], [581.407776, 33.0], [713.451477, 151.0], [725.457581, 62.0], [743.458618, 24.0], [875.298828, 22.0], [875.50238, 999.0], [875.704712, 23.0], [1003.197571, 14.0], [1037.553711, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 856.4469 Da; putative annotation: N/A; putative formula: C42H52N18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1017.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339414", "EXTRACTSCAN": "17875", "SCANS": "17875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-7900000010-32be104b0b77b25991ae"}, "peaks": [[71.012901, 724.0], [82.830902, 66.0], [83.012901, 73.0], [84.015404, 64.0], [85.028503, 273.0], [89.023499, 893.0], [95.012901, 169.0], [97.028198, 72.0], [99.925003, 84.0], [101.023499, 488.0], [113.023399, 999.0], [116.927597, 418.0], [119.034203, 144.0], [120.396599, 63.0], [122.785004, 71.0], [125.023598, 114.0], [131.034103, 102.0], [142.025803, 88.0], [143.034302, 179.0], [161.044693, 325.0], [179.056, 150.0], [225.134003, 133.0], [402.112213, 63.0], [811.457092, 141.0], [855.437622, 518.0], [1017.497681, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 43.0062 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_3:scan:5263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339415", "EXTRACTSCAN": "17876", "SCANS": "17876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-8900000000-8d20864f5b4d3c79de90"}, "peaks": [[57.033501, 31.0], [58.004902, 24.0], [59.003799, 14.0], [59.009201, 12.0], [59.012798, 610.0], [59.0163, 18.0], [59.02, 11.0], [69.033501, 25.0], [71.008301, 15.0], [71.012802, 356.0], [72.979599, 23.0], [72.991997, 999.0], [73.002098, 19.0], [73.028397, 307.0], [75.007599, 40.0], [83.012497, 43.0], [85.028397, 540.0], [85.0336, 11.0], [87.0075, 27.0], [89.017303, 17.0], [89.0233, 272.0], [95.012802, 86.0], [95.049103, 21.0], [99.007698, 54.0], [101.002998, 12.0], [101.0233, 486.0], [101.030899, 23.0], [103.002502, 338.0], [103.039001, 23.0], [106.027397, 41.0], [111.007599, 17.0], [112.999901, 19.0], [113.0233, 989.0], [113.042503, 21.0], [117.018501, 12.0], [121.050598, 30.0], [129.018402, 72.0], [131.033997, 315.0], [133.013504, 72.0], [135.0298, 23.0], [149.019608, 20.0], [149.033203, 382.0], [149.045898, 88.0], [157.013107, 100.0], [163.024002, 41.0], [164.057098, 85.0], [174.041306, 12.0], [175.024399, 53.0], [175.060104, 199.0], [192.051697, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 276.1581 Da; putative annotation: N/A; putative formula: C14H28OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-SA3-CC:scan:6589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339416", "EXTRACTSCAN": "17877", "SCANS": "17877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9430400000-d3a6311be3af11b4862a"}, "peaks": [[59.012199, 380.0], [62.144901, 123.0], [71.012299, 660.0], [78.795998, 118.0], [85.028297, 178.0], [89.022797, 494.0], [92.107201, 512.0], [96.958801, 175.0], [101.022903, 523.0], [106.477898, 113.0], [109.536003, 112.0], [131.033798, 265.0], [134.5289, 157.0], [161.044296, 237.0], [271.663605, 119.0], [277.165802, 903.0], [285.797791, 122.0], [409.207306, 999.0], [455.158813, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 15.8893 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079542:OMICS_IM102_AH1_2d_Lipid_6_046_NEG_150mm_NC_12May15_Polaroid_14-12-16:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339417", "EXTRACTSCAN": "17878", "SCANS": "17878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1219000000-52dd8335b1f13f7a74af"}, "peaks": [[89.131203, 108.0], [90.115898, 32.0], [91.133904, 34.0], [149.195999, 242.0], [150.104797, 86.0], [150.949493, 59.0], [222.969193, 49.0], [225.482803, 71.0], [283.144104, 29.0], [284.337494, 37.0], [313.4711, 22.0], [328.910004, 20.0], [331.369812, 98.0], [341.138885, 55.0], [356.141998, 70.0], [357.167786, 999.0], [358.291687, 33.0], [372.338715, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_1:scan:608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339418", "EXTRACTSCAN": "17879", "SCANS": "17879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ims-5920000000-f6a40f58ef267dd325ed"}, "peaks": [[51.544701, 183.0], [55.7967, 150.0], [56.793201, 162.0], [57.0336, 208.0], [59.012901, 301.0], [59.263599, 140.0], [71.012703, 169.0], [73.028503, 178.0], [73.488197, 156.0], [75.006599, 178.0], [83.0494, 252.0], [85.028603, 319.0], [93.033997, 161.0], [95.0495, 207.0], [97.028503, 257.0], [99.044403, 301.0], [103.233597, 167.0], [109.064697, 213.0], [111.043999, 319.0], [121.065102, 211.0], [121.701202, 163.0], [123.044098, 270.0], [123.081001, 251.0], [125.024002, 277.0], [125.060303, 367.0], [133.065094, 177.0], [137.0233, 241.0], [139.039795, 205.0], [139.075699, 377.0], [151.075699, 999.0], [169.050003, 190.0], [169.087296, 180.0], [172.339401, 177.0], [181.680298, 181.0], [195.066193, 324.0], [212.998703, 221.0], [213.019501, 174.0], [213.074997, 828.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 252.1362 Da; putative annotation: N/A; putative formula: C14H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339419", "EXTRACTSCAN": "17880", "SCANS": "17880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05nv-9602000000-ba7ae2247248b6ca9276"}, "peaks": [[57.033501, 289.0], [59.012798, 700.0], [61.9874, 182.0], [68.037399, 142.0], [68.994598, 190.0], [69.0336, 135.0], [71.013, 474.0], [72.992104, 214.0], [73.028702, 370.0], [75.007896, 216.0], [78.958199, 240.0], [83.049004, 291.0], [85.028702, 589.0], [87.007797, 455.0], [87.044098, 231.0], [89.023697, 192.0], [96.959, 181.0], [97.028503, 331.0], [97.065002, 228.0], [99.007698, 918.0], [99.044403, 253.0], [101.023499, 311.0], [111.044601, 274.0], [111.080101, 147.0], [112.984703, 352.0], [113.023499, 422.0], [113.808601, 122.0], [115.039497, 164.0], [121.065102, 205.0], [123.044296, 246.0], [123.080704, 191.0], [124.999802, 345.0], [125.059898, 264.0], [131.0345, 137.0], [135.044098, 175.0], [137.059402, 119.0], [141.018402, 593.0], [149.060699, 144.0], [153.031601, 385.0], [159.029007, 300.0], [162.921906, 117.0], [163.076706, 139.0], [165.056198, 126.0], [218.198807, 637.0], [256.0354, 117.0], [303.301392, 204.0], [363.183289, 217.0], [383.206909, 999.0], [384.211914, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 120.1153 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A1:scan:717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339420", "EXTRACTSCAN": "17881", "SCANS": "17881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9674000000-cd25979af51257ec96d6"}, "peaks": [[51.846901, 58.0], [55.860298, 53.0], [56.733799, 62.0], [57.033798, 57.0], [57.379902, 60.0], [59.013302, 423.0], [61.7854, 69.0], [71.013397, 101.0], [78.804298, 65.0], [79.261398, 59.0], [80.985199, 59.0], [83.049698, 89.0], [85.029099, 151.0], [87.008598, 92.0], [89.024498, 76.0], [89.277901, 59.0], [97.029503, 199.0], [115.039902, 156.0], [123.045403, 85.0], [125.060898, 88.0], [148.355103, 73.0], [155.577499, 64.0], [158.962601, 70.0], [166.027496, 109.0], [167.035797, 496.0], [181.050903, 137.0], [209.045898, 999.0], [210.268295, 80.0], [239.057098, 108.0], [267.160797, 102.0], [269.067413, 96.0], [285.171997, 124.0], [311.151398, 75.0], [327.802002, 74.0], [329.161194, 574.0], [329.195801, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 502.3309 Da; putative annotation: N/A; putative formula: C31H42N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097055_n:scan:1714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339421", "EXTRACTSCAN": "17882", "SCANS": "17882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9800000000-676622e79c239e7bfb12"}, "peaks": [[50.857899, 336.0], [56.8312, 315.0], [59.012299, 962.0], [62.862801, 395.0], [63.644798, 385.0], [65.758499, 314.0], [67.2929, 473.0], [71.012299, 425.0], [83.9804, 407.0], [84.213303, 379.0], [85.028, 347.0], [89.023003, 999.0], [101.0233, 476.0], [106.993202, 357.0], [113.023499, 448.0], [119.922096, 362.0], [125.095901, 726.0], [144.109604, 392.0], [157.085495, 369.0], [171.102005, 525.0], [179.054901, 514.0], [187.097, 587.0], [199.371002, 363.0], [209.078705, 487.0], [360.150299, 429.0], [455.417114, 450.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 42.0002 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339422", "EXTRACTSCAN": "17883", "SCANS": "17883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q0-9620100000-54d5f69194fa17ff910b"}, "peaks": [[51.331402, 128.0], [59.0126, 999.0], [60.000301, 137.0], [71.012497, 593.0], [72.9916, 258.0], [75.007401, 454.0], [79.955902, 275.0], [80.911201, 201.0], [85.028297, 928.0], [87.0075, 286.0], [89.023499, 194.0], [90.541702, 194.0], [90.973099, 156.0], [95.012299, 160.0], [96.958702, 284.0], [97.027802, 174.0], [99.0075, 374.0], [100.184303, 148.0], [100.557297, 162.0], [113.023102, 895.0], [117.099098, 166.0], [119.883598, 186.0], [121.518204, 158.0], [129.018097, 189.0], [135.044205, 567.0], [163.039307, 510.0], [164.042801, 383.0], [174.261505, 173.0], [189.091507, 562.0], [233.082199, 796.0], [233.117203, 394.0], [252.336807, 197.0], [259.330688, 188.0], [329.103088, 187.0], [388.007599, 188.0], [391.233185, 189.0], [409.058014, 201.0], [409.138885, 334.0], [409.209686, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 97.053 Da; putative annotation: N/A; putative formula: C5H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:1671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339423", "EXTRACTSCAN": "17884", "SCANS": "17884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-4930000000-7345f90916fe370fd885"}, "peaks": [[69.812302, 181.0], [94.028603, 920.0], [96.777702, 55.0], [96.959, 89.0], [99.0075, 129.0], [103.918701, 39.0], [110.0924, 37.0], [120.044098, 169.0], [122.023399, 67.0], [124.039001, 64.0], [136.039093, 421.0], [138.054703, 999.0], [141.970398, 43.0], [166.049896, 110.0], [168.065598, 870.0], [168.175201, 36.0], [221.010193, 35.0], [228.452896, 37.0], [235.108398, 393.0], [247.109894, 39.0], [251.144104, 40.0], [262.234497, 38.0], [265.035095, 137.0], [265.090515, 50.0], [265.1203, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 390.1315 Da; putative annotation: N/A; putative formula: C20H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_F11:scan:853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339424", "EXTRACTSCAN": "17885", "SCANS": "17885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3901000000-8440fc05ce8dda4fb5e4"}, "peaks": [[50.141102, 173.0], [51.251999, 154.0], [53.036098, 155.0], [59.0131, 725.0], [65.041603, 190.0], [71.013298, 881.0], [89.0242, 773.0], [101.0242, 452.0], [110.943802, 217.0], [113.024902, 482.0], [118.9245, 220.0], [119.034897, 459.0], [131.035294, 223.0], [149.061005, 954.0], [150.326004, 203.0], [153.055496, 269.0], [164.047897, 347.0], [165.056107, 219.0], [167.0354, 758.0], [179.072403, 338.0], [181.050995, 407.0], [182.023499, 189.0], [182.058594, 469.0], [183.029907, 391.0], [193.910904, 219.0], [197.045807, 999.0], [197.082306, 473.0], [227.093597, 290.0], [299.835388, 232.0], [307.187988, 212.0], [311.078613, 328.0], [321.043396, 233.0], [341.087799, 484.0], [364.503906, 195.0], [539.174316, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dicoumaroyl Spermidine (delta mass: 316.1166 Da; putative annotation: N/A; putative formula: C15H24O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "752.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339425", "EXTRACTSCAN": "17886", "SCANS": "17886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0212910200-81a044e144dc72afca40"}, "peaks": [[119.048401, 47.0], [127.076599, 10.0], [145.027802, 14.0], [161.024307, 33.0], [162.026306, 30.0], [171.067596, 27.0], [175.074799, 50.0], [179.040207, 42.0], [188.035294, 32.0], [189.060806, 21.0], [190.032104, 11.0], [193.0448, 22.0], [195.072006, 45.0], [205.052704, 24.0], [206.041794, 37.0], [206.057007, 11.0], [223.056702, 23.0], [233.040894, 16.0], [265.070496, 40.0], [290.190094, 88.0], [315.108612, 80.0], [316.166992, 262.0], [317.170807, 41.0], [413.134705, 71.0], [427.12561, 27.0], [436.225006, 999.0], [436.277496, 19.0], [437.215088, 11.0], [437.231293, 108.0], [440.152008, 81.0], [472.136414, 39.0], [472.153595, 82.0], [529.145813, 12.0], [577.179382, 19.0], [580.284912, 19.0], [589.152893, 44.0], [590.160095, 25.0], [590.265381, 57.0], [752.204529, 11.0], [752.220215, 39.0], [752.258484, 50.0], [752.29303, 25.0], [752.333191, 103.0], [752.357605, 127.0], [752.387329, 43.0], [752.457825, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 450.1744 Da; putative annotation: N/A; putative formula: C22H31N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339426", "EXTRACTSCAN": "17887", "SCANS": "17887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9400030000-2a21482422503bfdbd61"}, "peaks": [[50.180901, 77.0], [50.830002, 78.0], [59.012501, 907.0], [70.823303, 103.0], [70.826797, 143.0], [71.012497, 999.0], [73.028099, 208.0], [85.028198, 187.0], [89.023003, 333.0], [101.0233, 511.0], [113.023003, 185.0], [119.032898, 99.0], [121.064201, 106.0], [123.577103, 81.0], [161.043396, 106.0], [179.055405, 476.0], [191.333694, 81.0], [221.065201, 105.0], [273.096191, 96.0], [428.141113, 92.0], [521.187683, 426.0], [533.186523, 547.0], [551.198486, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 70.0557 Da; putative annotation: N/A; putative formula: C3H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_09_Algae_mi134_sda_smpl2:scan:2885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339427", "EXTRACTSCAN": "17888", "SCANS": "17888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-1492000000-c5788cf028f5fe84bd1d"}, "peaks": [[54.7901, 25.0], [56.942902, 29.0], [59.013699, 67.0], [67.1157, 25.0], [69.034203, 33.0], [83.050201, 30.0], [83.370598, 24.0], [84.0215, 155.0], [86.531097, 24.0], [94.043297, 25.0], [94.980301, 25.0], [97.065804, 76.0], [109.065804, 54.0], [111.081497, 28.0], [116.928497, 47.0], [124.084503, 28.0], [125.097397, 33.0], [151.076401, 119.0], [157.086899, 249.0], [158.090302, 242.0], [159.091904, 92.0], [160.555801, 27.0], [171.102707, 247.0], [173.469299, 36.0], [173.476898, 49.0], [177.128403, 84.0], [178.132202, 46.0], [183.103104, 36.0], [183.139099, 194.0], [195.139297, 33.0], [202.078796, 220.0], [211.134003, 155.0], [219.175507, 50.0], [220.177704, 31.0], [221.182007, 60.0], [239.165405, 26.0], [245.891006, 28.0], [263.1651, 267.0], [264.156311, 32.0], [264.168701, 413.0], [265.171295, 999.0], [275.229797, 72.0], [281.175812, 112.0], [282.179291, 270.0], [283.181793, 718.0], [293.212189, 46.0], [311.223114, 45.0], [317.212097, 63.0], [319.218689, 638.0], [337.229309, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 282.0949 Da; putative annotation: N/A; putative formula: C8H6N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6458:QC20200804QCX01N:scan:1599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339428", "EXTRACTSCAN": "17889", "SCANS": "17889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-6724bc3c9c482e116b9c"}, "peaks": [[59.012299, 15.0], [61.986599, 39.0], [71.0121, 15.0], [89.023102, 12.0], [91.795097, 11.0], [92.049103, 31.0], [101.022903, 10.0], [116.048897, 486.0], [127.0494, 13.0], [128.033997, 56.0], [132.044006, 39.0], [134.059799, 116.0], [136.038803, 105.0], [160.038696, 20.0], [177.041595, 68.0], [178.049698, 999.0], [179.053207, 17.0], [340.10321, 168.0], [459.219086, 63.0], [460.135498, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 203.0829 Da; putative annotation: N/A; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run622:scan:1506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339429", "EXTRACTSCAN": "17890", "SCANS": "17890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-1930000000-12fdc4986bf075fdf4df"}, "peaks": [[85.029503, 59.0], [87.008797, 37.0], [89.024399, 641.0], [95.013901, 29.0], [101.024399, 251.0], [107.175003, 21.0], [111.045303, 25.0], [112.985603, 32.0], [113.024498, 234.0], [119.035004, 303.0], [121.029404, 26.0], [123.045197, 79.0], [125.024597, 30.0], [131.035095, 60.0], [137.024597, 33.0], [138.028198, 22.0], [143.035004, 121.0], [144.266403, 22.0], [145.029602, 23.0], [149.045395, 38.0], [150.032501, 70.0], [151.003998, 40.0], [161.024399, 27.0], [161.045593, 191.0], [162.032303, 201.0], [165.055603, 60.0], [166.0271, 137.0], [166.063599, 119.0], [169.222305, 22.0], [173.274597, 23.0], [173.496704, 121.0], [173.505798, 33.0], [177.055801, 117.0], [179.056198, 861.0], [181.050797, 193.0], [181.087006, 46.0], [195.066498, 60.0], [202.078796, 999.0], [202.095901, 196.0], [202.100693, 127.0], [202.107407, 78.0], [336.706696, 22.0], [344.991486, 21.0], [357.118286, 29.0], [377.123688, 39.0], [417.302887, 22.0], [467.662689, 26.0], [495.368896, 22.0], [539.213379, 228.0], [585.180115, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 806.409 Da; putative annotation: N/A; putative formula: C42H62O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:1962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339430", "EXTRACTSCAN": "17891", "SCANS": "17891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-4907000028-e160455088609804af7e"}, "peaks": [[70.185303, 20.0], [70.594902, 19.0], [71.012901, 105.0], [72.992302, 106.0], [75.007698, 73.0], [85.028603, 105.0], [87.007698, 37.0], [89.023399, 46.0], [95.013298, 21.0], [99.007698, 58.0], [101.023697, 34.0], [103.002998, 75.0], [111.048599, 36.0], [111.052399, 26.0], [113.023903, 307.0], [115.002403, 36.0], [117.018501, 22.0], [129.018906, 20.0], [131.033997, 41.0], [148.239105, 21.0], [151.440598, 18.0], [157.013901, 29.0], [167.281693, 19.0], [175.024597, 105.0], [181.681793, 22.0], [193.0354, 256.0], [218.559296, 22.0], [222.9608, 20.0], [235.044998, 24.0], [270.535492, 21.0], [289.058197, 27.0], [303.367889, 233.0], [351.057709, 636.0], [351.082397, 31.0], [489.090607, 22.0], [599.360779, 24.0], [661.359924, 60.0], [718.125122, 25.0], [768.487122, 23.0], [775.394714, 22.0], [775.533813, 22.0], [819.381287, 31.0], [837.385498, 248.0], [894.869873, 21.0], [923.171021, 21.0], [991.854675, 24.0], [999.44342, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 362.0776 Da; putative annotation: N/A; putative formula: C15H23O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_16.12:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339431", "EXTRACTSCAN": "17892", "SCANS": "17892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w5a-1846195700-451b677224a2c3e81c52"}, "peaks": [[59.0098, 20.0], [71.014397, 52.0], [73.027603, 57.0], [89.021896, 25.0], [97.0299, 61.0], [101.023499, 207.0], [113.025398, 71.0], [119.035698, 39.0], [119.044502, 29.0], [125.022102, 40.0], [143.038605, 162.0], [155.093704, 22.0], [161.045105, 585.0], [179.053802, 422.0], [180.054092, 36.0], [181.062302, 60.0], [199.033295, 50.0], [221.066895, 443.0], [263.0755, 72.0], [263.082886, 57.0], [281.087189, 289.0], [323.097595, 48.0], [341.109985, 489.0], [341.136414, 33.0], [383.116486, 715.0], [384.115112, 35.0], [425.130707, 313.0], [503.139587, 79.0], [503.172913, 211.0], [503.194092, 20.0], [505.184692, 99.0], [545.130676, 41.0], [545.170105, 999.0], [546.181824, 41.0], [547.177124, 83.0], [547.196228, 93.0], [587.180481, 96.0], [611.377319, 22.0], [641.111328, 90.0], [665.204895, 285.0], [665.232422, 491.0], [667.197876, 23.0], [667.223389, 69.0], [667.256287, 69.0], [703.142883, 23.0], [703.178284, 536.0], [703.203125, 561.0], [703.258972, 47.0], [703.275818, 70.0], [703.42218, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 249.9271 Da; putative annotation: N/A; putative formula: C3H6O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:9199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339432", "EXTRACTSCAN": "17893", "SCANS": "17893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-4938000000-90159f0476fbd3f5bd84"}, "peaks": [[58.003101, 39.0], [62.693001, 34.0], [63.2705, 36.0], [67.948196, 36.0], [71.789803, 38.0], [72.914703, 40.0], [74.702698, 34.0], [82.740601, 35.0], [83.050003, 377.0], [85.160301, 39.0], [87.044899, 70.0], [87.5625, 41.0], [87.934601, 36.0], [90.179199, 42.0], [90.3265, 37.0], [91.912003, 46.0], [91.914497, 63.0], [92.308899, 42.0], [93.034302, 42.0], [98.939003, 44.0], [100.933502, 156.0], [101.060799, 52.0], [108.732697, 35.0], [109.029602, 67.0], [109.083504, 43.0], [110.347504, 39.0], [113.9263, 44.0], [115.920799, 614.0], [121.029602, 314.0], [125.024399, 69.0], [128.949799, 104.0], [129.019302, 123.0], [130.944199, 598.0], [169.014206, 119.0], [205.086899, 372.0], [206.002808, 41.0], [206.090103, 95.0], [238.801605, 41.0], [284.032593, 69.0], [285.040009, 170.0], [285.612793, 41.0], [311.128815, 999.0], [312.132812, 168.0], [340.997894, 118.0], [368.992889, 684.0], [369.995789, 126.0], [387.004486, 73.0], [400.98291, 126.0], [466.914215, 41.0], [509.077606, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 374.3023 Da; putative annotation: N/A; putative formula: C18H34N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:11622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339433", "EXTRACTSCAN": "17894", "SCANS": "17894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9600000000-b730652d0fa0e7a49199"}, "peaks": [[51.625702, 81.0], [54.252499, 79.0], [59.013199, 740.0], [61.987701, 116.0], [63.056099, 95.0], [64.193298, 93.0], [66.164597, 84.0], [68.983803, 84.0], [71.013298, 955.0], [71.530197, 101.0], [73.028999, 513.0], [73.215103, 92.0], [78.9478, 91.0], [78.958603, 271.0], [83.0495, 118.0], [85.029099, 554.0], [85.264503, 96.0], [89.024101, 456.0], [95.013702, 121.0], [99.008499, 246.0], [101.0243, 999.0], [103.039803, 112.0], [110.697502, 95.0], [112.334602, 104.0], [112.985703, 157.0], [113.0242, 585.0], [119.035202, 129.0], [125.024597, 124.0], [126.050003, 101.0], [139.702393, 110.0], [144.648605, 107.0], [159.029999, 128.0], [161.045395, 264.0], [164.685196, 95.0], [169.014206, 271.0], [178.399307, 101.0], [191.040894, 110.0], [193.266296, 100.0], [199.132599, 112.0], [239.678894, 116.0], [250.378693, 109.0], [333.251007, 126.0], [343.101501, 124.0], [345.301788, 154.0], [363.013611, 115.0], [406.912689, 121.0], [458.46759, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 264.1003 Da; putative annotation: N/A; putative formula: C15H20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339434", "EXTRACTSCAN": "17895", "SCANS": "17895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9720100000-562bc24170050315e6c5"}, "peaks": [[57.0336, 253.0], [59.012901, 509.0], [69.033699, 252.0], [71.012901, 387.0], [72.992104, 999.0], [73.028702, 824.0], [75.007797, 597.0], [79.956497, 352.0], [80.964302, 459.0], [83.0131, 309.0], [83.049301, 271.0], [85.028397, 358.0], [87.007797, 898.0], [87.044197, 288.0], [95.049599, 245.0], [97.028603, 293.0], [99.007599, 280.0], [99.044296, 403.0], [101.023598, 390.0], [107.0494, 240.0], [109.028603, 228.0], [109.064903, 258.0], [111.044296, 529.0], [113.023697, 402.0], [113.059799, 225.0], [121.065201, 263.0], [123.044098, 407.0], [125.023697, 377.0], [125.060204, 379.0], [127.039398, 310.0], [133.064896, 266.0], [135.081406, 248.0], [137.060303, 298.0], [141.054398, 233.0], [151.075607, 250.0], [153.054901, 285.0], [163.075607, 290.0], [165.055405, 316.0], [175.076004, 250.0], [177.091705, 274.0], [191.070694, 292.0], [201.092102, 269.0], [220.060699, 947.0], [231.102798, 278.0], [247.095703, 253.0], [263.093811, 220.0], [319.122192, 254.0], [381.118805, 223.0], [457.130188, 714.0], [457.160889, 729.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 180.0427 Da; putative annotation: N/A; putative formula: C2H8N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339435", "EXTRACTSCAN": "17896", "SCANS": "17896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-8490000000-cb4af150466e60dcd9ae"}, "peaks": [[58.624401, 98.0], [59.012699, 372.0], [65.265198, 83.0], [71.012604, 112.0], [72.991898, 135.0], [80.885498, 81.0], [87.007401, 223.0], [88.0392, 119.0], [89.023499, 999.0], [91.520699, 82.0], [92.498001, 80.0], [98.9534, 79.0], [101.714104, 106.0], [113.0243, 82.0], [114.826202, 101.0], [118.322197, 95.0], [131.033997, 112.0], [155.081696, 116.0], [163.039093, 88.0], [163.060104, 300.0], [165.018005, 100.0], [181.050797, 103.0], [191.082001, 102.0], [221.405502, 167.0], [223.005997, 114.0], [223.081802, 162.0], [224.947601, 171.0], [225.123795, 154.0], [269.030212, 336.0], [269.062988, 172.0], [269.118195, 618.0], [269.147614, 175.0], [269.212189, 413.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 190.0482 Da; putative annotation: N/A; putative formula: C8H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:3172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339436", "EXTRACTSCAN": "17897", "SCANS": "17897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rki-9722000000-6f5f433a4f4a7b48d29a"}, "peaks": [[54.3255, 199.0], [59.012901, 998.0], [61.9874, 312.0], [71.013, 559.0], [75.008202, 265.0], [85.028801, 252.0], [89.023598, 922.0], [101.023102, 999.0], [113.023399, 666.0], [126.535202, 191.0], [128.034607, 348.0], [131.033905, 275.0], [161.044907, 615.0], [207.087601, 417.0], [222.414398, 334.0], [254.083298, 196.0], [282.602112, 210.0], [369.096008, 341.0], [369.140686, 629.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 780.2562 Da; putative annotation: N/A; putative formula: C39H44N2O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339437", "EXTRACTSCAN": "17898", "SCANS": "17898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mj9-4953303200-d776958a51c63a1b3baa"}, "peaks": [[71.012802, 335.0], [84.444298, 189.0], [89.023499, 709.0], [101.0233, 396.0], [113.023499, 999.0], [128.034103, 233.0], [131.033905, 719.0], [191.056595, 224.0], [221.125702, 446.0], [223.082596, 335.0], [245.0681, 386.0], [258.679596, 260.0], [288.960114, 213.0], [306.207306, 236.0], [337.111603, 316.0], [355.124207, 570.0], [451.14679, 300.0], [469.157288, 311.0], [487.165192, 390.0], [619.212708, 999.0], [726.016907, 237.0], [751.248108, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 57.8723 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.895000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097150_n:scan:97", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339438", "EXTRACTSCAN": "17899", "SCANS": "17899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9540000000-95dcd6c0f31bcad88cc9"}, "peaks": [[59.012199, 13.0], [78.957497, 448.0], [89.150703, 11.0], [92.926399, 17.0], [94.923401, 26.0], [96.968102, 999.0], [101.022598, 14.0], [104.952904, 10.0], [112.984398, 13.0], [120.953102, 20.0], [136.916397, 26.0], [138.978897, 72.0], [148.948807, 31.0], [154.061295, 18.0], [154.927307, 26.0], [156.911804, 22.0], [160.960999, 106.0], [164.931793, 21.0], [164.943802, 255.0], [168.989197, 53.0], [180.906601, 50.0], [180.921204, 19.0], [182.954102, 15.0], [190.972107, 24.0], [193.328598, 11.0], [194.983398, 10.0], [198.905197, 13.0], [199.000504, 47.0], [204.936401, 15.0], [220.982895, 42.0], [223.000793, 22.0], [232.932007, 116.0], [235.774597, 13.0], [241.013199, 17.0], [248.907593, 26.0], [254.853699, 13.0], [259.0224, 427.0], [280.867889, 53.0], [298.843811, 17.0], [298.879913, 31.0], [316.827606, 34.0], [316.981598, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 324.2741 Da; putative annotation: N/A; putative formula: C15H32N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:6:scan:1646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339439", "EXTRACTSCAN": "17900", "SCANS": "17900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1960000000-9ac7a6572889fe72aede"}, "peaks": [[72.059303, 101.0], [99.292702, 100.0], [102.730003, 97.0], [103.932404, 91.0], [116.070702, 538.0], [157.330093, 95.0], [158.060699, 186.0], [186.055405, 208.0], [186.125, 285.0], [204.065994, 999.0], [270.217804, 110.0], [506.068604, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 454.1482 Da; putative annotation: N/A; putative formula: C24H27N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098424_n:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339440", "EXTRACTSCAN": "17901", "SCANS": "17901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9422120000-2459f37195f6e9cfb91d"}, "peaks": [[50.9189, 136.0], [57.985901, 130.0], [59.012299, 999.0], [65.0541, 127.0], [67.346603, 129.0], [71.012299, 614.0], [71.850304, 133.0], [74.167503, 140.0], [79.8004, 163.0], [89.022903, 485.0], [101.022797, 377.0], [113.023399, 345.0], [143.192001, 182.0], [145.752502, 138.0], [175.844894, 155.0], [176.946503, 174.0], [204.996704, 183.0], [213.090607, 177.0], [260.105896, 461.0], [290.951599, 176.0], [306.97171, 174.0], [319.11731, 477.0], [345.097687, 332.0], [418.83609, 192.0], [499.184296, 180.0], [525.161316, 310.0], [543.174011, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 292.24 Da; putative annotation: N/A; putative formula: C19H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:4517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339441", "EXTRACTSCAN": "17902", "SCANS": "17902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-6191000000-01f9f3ea96f12bce649f"}, "peaks": [[50.981602, 22.0], [56.616299, 24.0], [58.0061, 35.0], [59.013901, 408.0], [62.155499, 24.0], [71.013901, 315.0], [72.992996, 24.0], [73.029503, 162.0], [75.008598, 52.0], [75.240997, 25.0], [80.422997, 24.0], [85.029602, 60.0], [89.024399, 27.0], [92.904099, 24.0], [94.107201, 23.0], [101.024399, 51.0], [102.958298, 28.0], [113.024803, 56.0], [115.134201, 27.0], [139.077103, 40.0], [191.244904, 30.0], [191.262894, 26.0], [241.737305, 35.0], [255.212204, 43.0], [273.223297, 121.0], [277.217194, 999.0], [289.932007, 37.0], [291.233185, 425.0], [301.21759, 38.0], [319.228394, 194.0], [331.229889, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 292.0805 Da; putative annotation: N/A; putative formula: C22H13O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:11881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339442", "EXTRACTSCAN": "17903", "SCANS": "17903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9700000000-8bcbdb42e6daab7fef79"}, "peaks": [[59.014, 563.0], [71.014099, 584.0], [89.024696, 719.0], [101.024803, 182.0], [113.025002, 999.0], [163.936493, 187.0], [179.057495, 266.0], [253.671005, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 202.0997 Da; putative annotation: N/A; putative formula: C13H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339443", "EXTRACTSCAN": "17904", "SCANS": "17904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-8910000000-1bf8246c08f71f50513b"}, "peaks": [[57.033699, 398.0], [59.012901, 815.0], [71.0131, 312.0], [72.992104, 999.0], [73.028603, 529.0], [75.007896, 476.0], [83.012901, 262.0], [83.049202, 277.0], [85.028603, 491.0], [87.007797, 674.0], [87.044098, 216.0], [95.0495, 290.0], [97.028603, 445.0], [99.008102, 285.0], [99.044403, 346.0], [101.023598, 243.0], [107.049698, 243.0], [109.028702, 196.0], [109.065697, 202.0], [111.044601, 377.0], [113.023499, 230.0], [115.920097, 203.0], [116.927597, 344.0], [121.065399, 321.0], [123.044502, 330.0], [125.023804, 190.0], [125.060204, 382.0], [127.039902, 190.0], [135.044006, 244.0], [135.080902, 190.0], [137.060104, 382.0], [139.039505, 217.0], [147.0811, 218.0], [149.060104, 295.0], [151.075897, 188.0], [153.055298, 242.0], [161.061005, 224.0], [163.076096, 210.0], [173.097, 192.0], [175.076294, 209.0], [177.092194, 198.0], [189.092499, 362.0], [203.107605, 229.0], [217.087601, 259.0], [219.102707, 261.0], [225.756805, 193.0], [233.083893, 199.0], [261.11499, 244.0], [347.112305, 196.0], [365.123596, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-2-hydroxyisobutyric acid (delta mass: 384.1634 Da; putative annotation: N/A; putative formula: C20H26N4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339444", "EXTRACTSCAN": "17905", "SCANS": "17905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-e46690e68b19a003aa05"}, "peaks": [[67.942299, 28.0], [71.012398, 13.0], [71.048897, 101.0], [99.9245, 11.0], [116.927299, 77.0], [117.054604, 999.0], [501.184113, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 981.3555 Da; putative annotation: N/A; putative formula: C69H47N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1142.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B2:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339445", "EXTRACTSCAN": "17906", "SCANS": "17906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-7900001000-4774174f5b84370daea9"}, "peaks": [[57.4963, 137.0], [58.9995, 133.0], [59.014099, 438.0], [71.014099, 579.0], [72.992897, 173.0], [73.0299, 216.0], [78.959602, 207.0], [83.014, 312.0], [85.0299, 372.0], [87.009201, 467.0], [89.024803, 335.0], [97.030403, 159.0], [100.041199, 238.0], [101.024803, 637.0], [113.025002, 999.0], [113.033798, 164.0], [125.024902, 599.0], [126.056396, 223.0], [134.001099, 145.0], [142.052002, 287.0], [143.035202, 388.0], [154.051407, 381.0], [161.046097, 191.0], [179.053802, 199.0], [202.073807, 137.0], [221.947098, 159.0], [247.822998, 125.0], [323.102295, 176.0], [643.204224, 235.0], [661.220581, 417.0], [679.230225, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 203.0792 Da; putative annotation: N/A; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339446", "EXTRACTSCAN": "17907", "SCANS": "17907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9541100000-29b44f72679c0fe99ec7"}, "peaks": [[53.6222, 39.0], [55.392601, 36.0], [71.855698, 40.0], [82.687103, 42.0], [87.003601, 74.0], [87.008598, 999.0], [89.024498, 50.0], [95.090302, 46.0], [98.060898, 85.0], [112.679199, 40.0], [118.182198, 54.0], [119.034599, 247.0], [126.836403, 45.0], [142.050598, 53.0], [170.045502, 373.0], [220.082596, 95.0], [262.093201, 96.0], [290.088409, 589.0], [308.098389, 68.0], [316.389496, 54.0], [351.027496, 53.0], [410.131897, 209.0], [451.036987, 49.0], [455.059814, 55.0], [511.179413, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 889.6126 Da; putative annotation: N/A; putative formula: C47H87NO14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1068.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:2689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339447", "EXTRACTSCAN": "17908", "SCANS": "17908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9710000000-f2e6d6569e5acbeb30cf"}, "peaks": [[83.0121, 64.0], [85.027802, 94.0], [87.007202, 68.0], [89.022903, 462.0], [90.025902, 13.0], [91.920898, 19.0], [91.927299, 94.0], [95.012802, 29.0], [97.027802, 41.0], [99.007202, 48.0], [101.016098, 13.0], [101.022903, 474.0], [111.007004, 16.0], [112.984398, 23.0], [113.023102, 238.0], [113.6343, 48.0], [113.738197, 14.0], [113.745399, 22.0], [119.0336, 185.0], [125.022903, 23.0], [131.033798, 50.0], [143.033798, 145.0], [146.9599, 233.0], [149.044098, 16.0], [161.044601, 197.0], [174.9552, 410.0], [175.958298, 13.0], [179.054901, 261.0], [221.066299, 306.0], [222.0681, 14.0], [237.2229, 41.0], [242.943695, 55.0], [245.066895, 17.0], [255.2323, 17.0], [263.077515, 49.0], [280.265015, 60.0], [281.265991, 15.0], [310.930511, 22.0], [536.505127, 147.0], [537.510925, 39.0], [698.556091, 57.0], [699.561401, 12.0], [810.555115, 13.0], [860.603577, 22.0], [1013.593384, 13.0], [1022.343872, 15.0], [1022.664612, 999.0], [1023.666626, 602.0], [1024.662231, 86.0], [1068.66626, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AU229362 PHIP|2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine|1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine (delta mass: 180.0406 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_C2:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339448", "EXTRACTSCAN": "17909", "SCANS": "17909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-3923100000-000f143146402008fd32"}, "peaks": [[50.797199, 84.0], [51.958, 95.0], [52.5816, 115.0], [53.637501, 90.0], [56.400501, 104.0], [59.0131, 309.0], [62.772701, 121.0], [64.994797, 139.0], [67.6745, 125.0], [68.125603, 134.0], [68.179199, 116.0], [68.7995, 105.0], [75.0084, 151.0], [81.539101, 106.0], [121.030098, 266.0], [125.0243, 146.0], [125.097397, 270.0], [128.639404, 123.0], [138.032394, 158.0], [150.280899, 137.0], [153.055893, 150.0], [154.716095, 132.0], [159.066696, 310.0], [161.862701, 129.0], [166.027496, 334.0], [167.0354, 394.0], [173.082001, 199.0], [178.026398, 150.0], [181.050705, 943.0], [187.0979, 472.0], [191.0336, 183.0], [193.050903, 146.0], [208.038406, 147.0], [223.097397, 245.0], [234.065506, 405.0], [253.074295, 270.0], [328.097595, 248.0], [343.120209, 540.0], [373.130615, 223.0], [388.116302, 999.0], [403.141205, 808.0], [403.235596, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3H-Benzo[e]indole-2-carboxylic acid (delta mass: 17.0476 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060139:scan:1017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339449", "EXTRACTSCAN": "17910", "SCANS": "17910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0490000000-bd504010f46de7a05761"}, "peaks": [[113.138397, 15.0], [114.158997, 141.0], [131.004395, 12.0], [135.070694, 12.0], [139.108902, 11.0], [139.975296, 12.0], [141.159607, 14.0], [147.003296, 12.0], [156.106598, 25.0], [165.214996, 22.0], [166.058701, 30.0], [181.326202, 16.0], [182.354004, 33.0], [183.094894, 224.0], [184.095993, 26.0], [200.104996, 13.0], [208.240799, 20.0], [209.151901, 65.0], [210.058899, 999.0], [211.112396, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 212.0888 Da; putative annotation: N/A; putative formula: C11H18P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_20:scan:492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339450", "EXTRACTSCAN": "17911", "SCANS": "17911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1709400000-1797575343149f2cd5a7"}, "peaks": [[59.012402, 61.0], [71.012398, 62.0], [71.824203, 29.0], [89.023102, 58.0], [101.023102, 95.0], [102.5895, 29.0], [109.028397, 247.0], [113.022903, 25.0], [119.034103, 29.0], [122.035698, 51.0], [135.043701, 233.0], [189.091599, 57.0], [195.065399, 146.0], [201.090607, 44.0], [233.482697, 26.0], [273.50351, 33.0], [311.128387, 999.0], [329.140991, 87.0], [394.325012, 31.0], [491.192108, 566.0], [521.676392, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 269.1422 Da; putative annotation: N/A; putative formula: C10H19N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339451", "EXTRACTSCAN": "17912", "SCANS": "17912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9250100000-3bdc985e7ad63734195c"}, "peaks": [[50.3367, 55.0], [57.033199, 62.0], [59.012501, 413.0], [63.8535, 59.0], [66.367302, 68.0], [71.012398, 188.0], [72.9916, 112.0], [74.0233, 441.0], [75.007103, 70.0], [75.297401, 61.0], [85.027901, 374.0], [87.0075, 96.0], [88.464302, 73.0], [88.7911, 57.0], [91.793098, 139.0], [99.007301, 111.0], [101.022697, 64.0], [101.631798, 64.0], [113.023003, 363.0], [159.043396, 89.0], [270.113892, 159.0], [271.121307, 999.0], [286.116302, 93.0], [286.143799, 333.0], [364.611694, 66.0], [462.179108, 144.0], [462.286591, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 262.1554 Da; putative annotation: N/A; putative formula: C10H23N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339452", "EXTRACTSCAN": "17913", "SCANS": "17913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-8910300000-948cbe47dc59120e4c8f"}, "peaks": [[58.158199, 94.0], [59.012402, 317.0], [66.788696, 92.0], [67.396599, 93.0], [71.012398, 398.0], [72.991699, 594.0], [75.007103, 204.0], [85.028, 641.0], [89.023003, 211.0], [90.266998, 102.0], [95.011902, 130.0], [112.014999, 184.0], [113.022903, 999.0], [133.013, 291.0], [137.020905, 246.0], [154.994797, 829.0], [167.031204, 271.0], [172.987198, 138.0], [226.747604, 119.0], [260.950897, 100.0], [261.147308, 315.0], [319.153198, 108.0], [437.179688, 285.0], [455.187592, 978.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 293.1365 Da; putative annotation: N/A; putative formula: C16H24NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339453", "EXTRACTSCAN": "17914", "SCANS": "17914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1091700000-5608d256e508ffb1320f"}, "peaks": [[55.021, 14.0], [55.025101, 27.0], [57.034599, 18.0], [59.014, 24.0], [64.7155, 11.0], [71.798897, 11.0], [73.029602, 63.0], [78.959, 20.0], [80.965202, 15.0], [88.833199, 12.0], [96.578697, 13.0], [97.029503, 16.0], [99.045303, 19.0], [125.024399, 11.0], [127.0401, 14.0], [129.019394, 12.0], [152.385101, 18.0], [152.392197, 16.0], [165.144394, 11.0], [165.455994, 13.0], [175.076706, 16.0], [179.071198, 13.0], [202.061401, 18.0], [202.078796, 999.0], [203.082199, 140.0], [247.098206, 14.0], [283.131805, 14.0], [299.164703, 18.0], [317.137909, 13.0], [331.192505, 19.0], [343.154297, 14.0], [343.191803, 29.0], [375.180908, 20.0], [375.21759, 27.0], [387.180115, 22.0], [415.211487, 22.0], [419.173706, 26.0], [419.208405, 38.0], [419.242004, 20.0], [451.197601, 45.0], [451.2341, 51.0], [459.16571, 17.0], [459.201813, 24.0], [463.160187, 24.0], [463.197113, 43.0], [463.234314, 19.0], [495.029114, 13.0], [495.185486, 189.0], [495.223907, 370.0], [495.259705, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 222.1263 Da; putative annotation: N/A; putative formula: C14H14N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep3:scan:3702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339454", "EXTRACTSCAN": "17915", "SCANS": "17915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9701300000-80d6e916b3cb823df708"}, "peaks": [[57.0345, 304.0], [59.013802, 679.0], [71.013901, 360.0], [72.993202, 755.0], [73.029602, 788.0], [75.008904, 204.0], [78.959297, 198.0], [79.957603, 284.0], [80.965302, 728.0], [85.029602, 341.0], [87.008904, 734.0], [87.045303, 196.0], [95.0504, 269.0], [97.029701, 309.0], [99.008904, 257.0], [99.045303, 393.0], [101.024696, 265.0], [109.0662, 200.0], [111.009003, 195.0], [111.045303, 338.0], [113.024597, 319.0], [115.040298, 263.0], [116.928703, 332.0], [123.045601, 244.0], [125.024597, 266.0], [125.061096, 235.0], [127.040497, 228.0], [137.060898, 267.0], [139.040298, 255.0], [139.076904, 250.0], [151.076904, 255.0], [153.055695, 258.0], [163.076797, 290.0], [165.092499, 206.0], [167.071701, 221.0], [175.113205, 201.0], [193.087494, 241.0], [207.103195, 208.0], [221.118805, 221.0], [233.119202, 232.0], [309.134888, 212.0], [353.160797, 228.0], [369.156891, 215.0], [371.13501, 296.0], [371.172607, 246.0], [397.116791, 269.0], [415.072601, 204.0], [415.105499, 387.0], [415.125488, 999.0], [415.161102, 955.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 47.7211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:3173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339455", "EXTRACTSCAN": "17916", "SCANS": "17916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4294000000-88cef19fa940b147c7d1"}, "peaks": [[59.012402, 675.0], [61.986801, 18.0], [66.297302, 23.0], [71.012299, 36.0], [89.022797, 121.0], [101.023003, 39.0], [113.023201, 30.0], [119.033501, 57.0], [125.095703, 24.0], [143.033905, 26.0], [152.994202, 11.0], [157.122696, 12.0], [161.044693, 33.0], [162.047806, 12.0], [171.1017, 12.0], [179.055496, 170.0], [180.058502, 34.0], [194.075806, 72.0], [195.083801, 40.0], [255.233704, 13.0], [279.231995, 231.0], [280.237, 230.0], [281.247803, 999.0], [283.242401, 37.0], [283.265198, 60.0], [284.246613, 10.0], [284.266998, 292.0], [285.270111, 25.0], [307.263489, 12.0], [327.231689, 45.0], [328.236115, 28.0], [328.284393, 17.0], [329.248413, 16.0], [341.10791, 404.0], [342.111206, 186.0], [343.113007, 30.0], [388.155914, 48.0], [388.253296, 46.0], [388.3013, 15.0], [389.159088, 11.0], [389.181, 77.0], [389.253815, 10.0], [389.308411, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 60.0219 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339456", "EXTRACTSCAN": "17917", "SCANS": "17917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114u-5912000000-9c71fdadacce8b59aefb"}, "peaks": [[43.020401, 110.0], [59.013599, 549.0], [71.012398, 220.0], [73.027901, 439.0], [81.032799, 110.0], [87.009201, 220.0], [87.6119, 94.0], [89.023804, 651.0], [89.747902, 94.0], [90.0037, 94.0], [91.395699, 94.0], [94.978401, 94.0], [97.026001, 439.0], [101.021301, 999.0], [101.294098, 94.0], [105.017998, 94.0], [107.010498, 94.0], [113.027199, 220.0], [115.0382, 330.0], [115.917198, 94.0], [116.924004, 220.0], [119.032097, 220.0], [120.9842, 94.0], [125.022598, 220.0], [129.017105, 94.0], [142.917206, 110.0], [143.031494, 549.0], [161.043793, 842.0], [179.056107, 439.0], [194.902893, 110.0], [221.059601, 110.0], [271.003815, 94.0], [281.026886, 110.0], [283.092102, 110.0], [283.286102, 110.0], [284.053009, 110.0], [305.2005, 330.0], [307.2836, 94.0], [309.205688, 94.0], [312.163391, 110.0], [321.199097, 94.0], [325.183411, 110.0], [327.259705, 94.0], [337.177795, 94.0], [339.211792, 220.0], [341.171387, 94.0], [356.053894, 94.0], [380.984192, 110.0], [401.09201, 110.0], [401.26651, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 30.0467 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL31:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339457", "EXTRACTSCAN": "17918", "SCANS": "17918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024l-0900000000-92e495e8c74ed66f3be2"}, "peaks": [[66.034401, 127.0], [80.050102, 62.0], [92.051804, 33.0], [96.044701, 68.0], [107.0354, 126.0], [108.0439, 360.0], [118.0317, 151.0], [121.052696, 572.0], [122.062302, 498.0], [133.050797, 40.0], [134.060593, 140.0], [148.114807, 190.0], [150.056702, 403.0], [164.0728, 999.0], [176.070999, 483.0], [176.091797, 46.0], [176.110001, 230.0], [194.082901, 193.0], [194.116699, 266.0], [194.137695, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 520.3607 Da; putative annotation: N/A; putative formula: C27H52O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:12372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339458", "EXTRACTSCAN": "17919", "SCANS": "17919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pic-9821200000-e1cc69b69794a2660a87"}, "peaks": [[50.292999, 215.0], [51.554001, 218.0], [53.910099, 193.0], [58.0229, 217.0], [59.0131, 462.0], [59.512402, 197.0], [59.5994, 212.0], [61.846001, 199.0], [62.739498, 209.0], [71.013199, 999.0], [73.028999, 365.0], [79.773499, 232.0], [85.029099, 400.0], [85.8144, 190.0], [89.024002, 479.0], [96.418701, 247.0], [97.065697, 466.0], [101.0242, 969.0], [112.985703, 380.0], [113.024399, 493.0], [119.034897, 261.0], [120.805496, 289.0], [123.942802, 211.0], [128.804703, 213.0], [131.034698, 229.0], [135.427505, 237.0], [141.367096, 254.0], [143.034897, 283.0], [159.066193, 848.0], [175.625702, 222.0], [183.139206, 528.0], [209.937897, 244.0], [216.224396, 227.0], [220.016998, 241.0], [226.101105, 241.0], [226.747696, 258.0], [230.919998, 228.0], [262.268585, 236.0], [308.197388, 254.0], [311.257294, 246.0], [330.628815, 264.0], [471.343109, 310.0], [491.359009, 910.0], [492.364807, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 135.0571 Da; putative annotation: N/A; putative formula: C2H9N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_QCMix_Neg_MS2_rep1:scan:2372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339459", "EXTRACTSCAN": "17920", "SCANS": "17920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0090000000-d021fc93b3f11889bf11"}, "peaks": [[60.3283, 12.0], [78.172401, 12.0], [94.924797, 13.0], [97.829803, 13.0], [121.029404, 39.0], [126.056198, 121.0], [127.059502, 45.0], [153.335999, 12.0], [189.056, 34.0], [190.059204, 25.0], [202.078796, 999.0], [203.082306, 133.0], [206.942703, 13.0], [247.085007, 136.0], [248.088593, 243.0], [262.10849, 422.0], [263.111908, 684.0], [263.130096, 15.0], [276.124207, 19.0], [277.127289, 51.0], [315.037292, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 890.4441 Da; putative annotation: N/A; putative formula: C55H62N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1069.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339460", "EXTRACTSCAN": "17921", "SCANS": "17921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-6900000150-58490228def480df2a4c"}, "peaks": [[83.012901, 31.0], [85.028503, 120.0], [87.007698, 29.0], [89.023399, 477.0], [89.029999, 13.0], [95.012802, 65.0], [96.829102, 42.0], [97.028503, 28.0], [99.007698, 14.0], [101.023399, 299.0], [113.023399, 447.0], [114.835602, 12.0], [119.033897, 98.0], [125.023399, 46.0], [131.034103, 61.0], [142.026199, 52.0], [143.034393, 111.0], [149.044693, 42.0], [161.0448, 315.0], [179.055695, 85.0], [217.071594, 15.0], [225.158997, 12.0], [225.180801, 10.0], [385.3125, 19.0], [415.323486, 11.0], [441.299805, 14.0], [511.344513, 52.0], [577.36969, 13.0], [691.406372, 20.0], [709.417786, 162.0], [721.420288, 61.0], [739.432983, 35.0], [871.47113, 999.0], [1033.523804, 241.0], [1069.503784, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 175.0482 Da; putative annotation: N/A; putative formula: C6H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-4-454-4-S_IR02_rerun_195:scan:4179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339461", "EXTRACTSCAN": "17922", "SCANS": "17922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9405000000-cc6eee2b5268fc5a9b1e"}, "peaks": [[59.012402, 159.0], [61.526402, 112.0], [65.836197, 112.0], [71.012604, 156.0], [84.007896, 793.0], [89.023201, 375.0], [101.022797, 228.0], [105.349899, 129.0], [113.023399, 149.0], [149.044693, 238.0], [183.255203, 128.0], [287.53891, 138.0], [324.139496, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 302.1286 Da; putative annotation: N/A; putative formula: C14H23O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339462", "EXTRACTSCAN": "17923", "SCANS": "17923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-5692300000-8dcd2b82ff1c6116c73b"}, "peaks": [[59.014, 152.0], [71.014198, 203.0], [71.6661, 24.0], [73.0298, 48.0], [85.029999, 39.0], [87.199402, 23.0], [89.024902, 141.0], [96.9702, 32.0], [101.024902, 218.0], [113.024902, 125.0], [119.035896, 30.0], [161.047501, 377.0], [162.057098, 56.0], [222.973801, 56.0], [252.985596, 40.0], [283.109711, 999.0], [331.17749, 218.0], [332.080902, 32.0], [373.145294, 33.0], [419.122192, 28.0], [463.103485, 52.0], [463.224304, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 157.9997 Da; putative annotation: N/A; putative formula: C3H3N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:4861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339463", "EXTRACTSCAN": "17924", "SCANS": "17924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gl0-4903013000-2156b4069e890675e0d5"}, "peaks": [[50.170399, 151.0], [50.286499, 162.0], [58.618099, 148.0], [60.829201, 149.0], [64.333, 132.0], [89.023804, 362.0], [89.927597, 161.0], [101.023804, 338.0], [103.693001, 134.0], [113.023499, 182.0], [117.835999, 140.0], [124.682404, 146.0], [143.0345, 242.0], [164.714203, 154.0], [173.461304, 779.0], [179.055206, 501.0], [304.391693, 150.0], [362.465515, 171.0], [383.119904, 839.0], [548.28479, 156.0], [552.96283, 168.0], [595.994385, 155.0], [665.213318, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 159.0671 Da; putative annotation: N/A; putative formula: C4H10N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_5c:scan:2036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339464", "EXTRACTSCAN": "17925", "SCANS": "17925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-1922000000-a8e8fa3cb86510cab132"}, "peaks": [[59.0126, 33.0], [73.028198, 16.0], [74.023499, 22.0], [78.957603, 32.0], [79.956001, 81.0], [80.963799, 46.0], [83.049004, 34.0], [104.049301, 19.0], [106.064903, 19.0], [111.0914, 26.0], [114.054802, 41.0], [116.070396, 27.0], [125.095596, 17.0], [130.085999, 88.0], [132.044205, 50.0], [141.090607, 23.0], [149.056702, 633.0], [150.054504, 21.0], [150.059906, 21.0], [164.070297, 999.0], [165.0737, 61.0], [183.137894, 44.0], [193.064102, 27.0], [206.035095, 28.0], [223.122406, 22.0], [227.117599, 66.0], [238.890503, 30.0], [239.036697, 34.0], [239.115997, 16.0], [249.101807, 31.0], [255.170593, 34.0], [260.859589, 16.0], [267.112213, 66.0], [278.870514, 38.0], [279.231201, 17.0], [281.128296, 114.0], [282.135315, 24.0], [297.125, 20.0], [309.123108, 59.0], [311.102814, 29.0], [323.2211, 22.0], [326.12561, 54.0], [340.291595, 19.0], [340.7948, 45.0], [340.824097, 33.0], [341.104797, 33.0], [341.132202, 59.0], [341.1492, 113.0], [341.228912, 86.0], [341.268585, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 182.0354 Da; putative annotation: N/A; putative formula: C6H7N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep3:scan:179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339465", "EXTRACTSCAN": "17926", "SCANS": "17926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-7952000000-5b569afa0c07ba2d49fd"}, "peaks": [[53.797298, 60.0], [53.8643, 72.0], [59.012402, 305.0], [64.412399, 62.0], [71.012199, 125.0], [78.917297, 574.0], [78.957298, 109.0], [80.915398, 291.0], [80.963501, 138.0], [83.012299, 121.0], [84.5467, 65.0], [87.007202, 125.0], [89.023003, 130.0], [96.958801, 346.0], [100.039101, 393.0], [101.023003, 420.0], [110.974602, 370.0], [112.039101, 242.0], [113.023102, 178.0], [119.033897, 733.0], [127.038696, 187.0], [142.050003, 163.0], [145.049698, 196.0], [155.8694, 70.0], [202.071594, 400.0], [209.641998, 73.0], [214.072205, 96.0], [220.083603, 152.0], [246.099106, 72.0], [262.093597, 999.0], [317.056213, 338.0], [325.036713, 72.0], [366.139893, 385.0], [402.122589, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 249.085 Da; putative annotation: N/A; putative formula: C9H15NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:1028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339466", "EXTRACTSCAN": "17927", "SCANS": "17927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2592000000-8cec7d6adc63521646f0"}, "peaks": [[55.018902, 36.0], [58.0299, 31.0], [59.013901, 139.0], [71.014, 19.0], [83.013901, 64.0], [89.024498, 30.0], [99.008797, 26.0], [100.040497, 302.0], [101.024498, 269.0], [112.040398, 56.0], [119.035004, 162.0], [128.035294, 12.0], [140.035599, 19.0], [142.050995, 47.0], [154.050903, 17.0], [200.056107, 20.0], [202.072205, 417.0], [220.082703, 91.0], [227.427002, 20.0], [262.093292, 999.0], [304.10379, 290.0], [322.114288, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 218.1151 Da; putative annotation: N/A; putative formula: C10H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339467", "EXTRACTSCAN": "17928", "SCANS": "17928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9354000000-3bacdd2929912b4b175a"}, "peaks": [[55.017601, 57.0], [57.0331, 39.0], [59.009499, 18.0], [59.012501, 375.0], [69.033203, 21.0], [70.354897, 37.0], [71.012497, 427.0], [71.048798, 20.0], [72.991699, 28.0], [73.028099, 213.0], [74.849602, 11.0], [75.007103, 25.0], [79.956001, 34.0], [80.963699, 21.0], [83.012398, 87.0], [85.028099, 188.0], [87.0075, 27.0], [89.023102, 75.0], [95.012497, 33.0], [95.9953, 11.0], [96.958801, 17.0], [97.028099, 22.0], [99.0075, 72.0], [101.023003, 313.0], [113.023003, 142.0], [119.853897, 10.0], [125.023003, 30.0], [129.019302, 13.0], [131.033096, 22.0], [134.436798, 12.0], [137.022995, 16.0], [143.033096, 13.0], [157.463196, 11.0], [159.029007, 27.0], [161.044296, 172.0], [175.038696, 15.0], [179.055206, 13.0], [200.2892, 12.0], [233.065598, 23.0], [235.093903, 28.0], [235.118103, 999.0], [235.1427, 28.0], [367.065186, 24.0], [367.109497, 60.0], [367.160187, 926.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SEROTONIN (delta mass: 135.9851 Da; putative annotation: N/A; putative formula: C4N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C5_Hand_swab_pre_Peach_Peach2:scan:1053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339468", "EXTRACTSCAN": "17929", "SCANS": "17929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2930000000-2552c47978ff219ad816"}, "peaks": [[68.995003, 143.0], [72.9925, 80.0], [75.0084, 115.0], [112.985901, 283.0], [129.092102, 16.0], [134.037796, 25.0], [146.961304, 21.0], [174.957001, 38.0], [175.097198, 999.0], [197.080994, 13.0], [215.089005, 127.0], [217.0867, 229.0], [259.078796, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 101.0384 Da; putative annotation: N/A; putative formula: C6H3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_22_HILICneg:scan:10496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339469", "EXTRACTSCAN": "17930", "SCANS": "17930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6900000000-af206570b3b4e6f8394c"}, "peaks": [[55.787998, 172.0], [59.014198, 775.0], [71.014, 405.0], [72.205299, 176.0], [85.030098, 242.0], [89.024803, 488.0], [101.024597, 415.0], [113.024902, 211.0], [118.041496, 999.0], [119.044899, 833.0], [140.246002, 191.0], [145.061203, 196.0], [153.085999, 190.0], [235.930893, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 259.1584 Da; putative annotation: N/A; putative formula: C16H21NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339470", "EXTRACTSCAN": "17931", "SCANS": "17931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-9740000000-5cc0895d95f64c44a140"}, "peaks": [[51.7328, 48.0], [52.075401, 49.0], [53.490898, 45.0], [57.0345, 61.0], [59.013699, 453.0], [61.988201, 250.0], [71.014, 490.0], [72.219101, 50.0], [72.993301, 185.0], [75.009003, 126.0], [85.0298, 138.0], [87.009399, 99.0], [96.108398, 59.0], [97.030098, 64.0], [99.009598, 90.0], [113.025299, 348.0], [121.030296, 98.0], [122.038002, 491.0], [129.030502, 57.0], [135.0457, 553.0], [136.049194, 86.0], [154.028, 61.0], [190.7556, 63.0], [191.072601, 57.0], [194.474304, 52.0], [249.148193, 59.0], [276.160797, 999.0], [277.164001, 112.0], [327.927399, 70.0], [358.739807, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 44.0261 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_01_serum_10_1781:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339471", "EXTRACTSCAN": "17932", "SCANS": "17932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9530000000-2ca751e5637195ec587c"}, "peaks": [[41.002998, 57.0], [43.0187, 200.0], [44.9981, 17.0], [57.034401, 34.0], [58.742001, 12.0], [59.013599, 999.0], [59.016201, 20.0], [61.029301, 569.0], [61.552799, 13.0], [66.921898, 12.0], [67.182701, 11.0], [72.992897, 347.0], [73.029297, 39.0], [75.008499, 114.0], [75.044899, 44.0], [90.345497, 12.0], [93.663902, 15.0], [101.0242, 686.0], [103.039902, 47.0], [105.055496, 786.0], [108.873596, 12.0], [118.992699, 16.0], [132.604294, 13.0], [144.045197, 33.0], [146.060898, 19.0], [163.993195, 14.0], [173.474106, 36.0], [190.0504, 13.0], [202.078796, 40.0], [207.087402, 928.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 378.2407 Da; putative annotation: N/A; putative formula: C22H34O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ151_neg_1:scan:4263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339472", "EXTRACTSCAN": "17933", "SCANS": "17933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar1-9021000000-60498ed69734fe1846ce"}, "peaks": [[59.012798, 999.0], [59.0159, 72.0], [70.053101, 43.0], [71.012901, 279.0], [78.9179, 165.0], [80.915703, 120.0], [88.947403, 43.0], [89.023399, 320.0], [90.390297, 52.0], [93.269096, 47.0], [96.959396, 129.0], [99.007797, 366.0], [116.405197, 45.0], [118.269402, 46.0], [130.8181, 44.0], [139.580505, 43.0], [194.089706, 49.0], [218.351196, 346.0], [277.181396, 425.0], [303.147797, 80.0], [347.221008, 168.0], [367.213287, 205.0], [437.254211, 141.0], [449.254211, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 200.157 Da; putative annotation: N/A; putative formula: C15H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_019:scan:3428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339473", "EXTRACTSCAN": "17934", "SCANS": "17934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9421000000-0432ef043ec65bc9e8d4"}, "peaks": [[57.033501, 577.0], [59.012798, 999.0], [65.514397, 131.0], [71.013199, 319.0], [71.049301, 315.0], [72.992302, 361.0], [73.028397, 474.0], [83.049599, 278.0], [85.029099, 304.0], [87.007401, 380.0], [87.044701, 219.0], [91.291702, 128.0], [95.0494, 153.0], [96.959999, 191.0], [97.028397, 249.0], [97.065002, 228.0], [99.043701, 298.0], [109.064796, 216.0], [111.044296, 365.0], [111.079903, 148.0], [113.022903, 155.0], [113.059402, 143.0], [123.044296, 138.0], [123.079498, 200.0], [125.023903, 151.0], [125.059303, 288.0], [135.081299, 148.0], [139.076004, 258.0], [153.091293, 178.0], [165.092499, 125.0], [187.1129, 146.0], [203.107407, 167.0], [203.143997, 153.0], [217.159897, 322.0], [243.173798, 397.0], [261.189392, 323.0], [305.173706, 252.0], [349.185303, 308.0], [393.173889, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Raffinose (delta mass: 142.0236 Da; putative annotation: N/A; putative formula: C2H2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5RZM_BESC-13-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run515:scan:5673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339474", "EXTRACTSCAN": "17935", "SCANS": "17935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7c-3311090000-8b21fe4010867c6e7b07"}, "peaks": [[54.4086, 21.0], [59.013199, 464.0], [71.013397, 104.0], [72.055, 29.0], [87.142403, 27.0], [89.024101, 170.0], [96.210899, 20.0], [101.024498, 92.0], [109.2239, 22.0], [110.247597, 21.0], [113.024498, 62.0], [119.034698, 90.0], [141.016998, 443.0], [179.055496, 49.0], [221.066101, 116.0], [225.393997, 22.0], [243.048294, 77.0], [249.061096, 92.0], [279.476013, 23.0], [316.5513, 26.0], [323.098694, 87.0], [341.109497, 143.0], [345.079712, 37.0], [363.091187, 66.0], [503.161896, 827.0], [525.143127, 307.0], [585.165588, 999.0], [645.184875, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 142.0236 Da; putative annotation: N/A; putative formula: C2H2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RZM_BESC-866-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run619:scan:5439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339475", "EXTRACTSCAN": "17936", "SCANS": "17936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9410040000-4fd928abcbbf4f3e8e6e"}, "peaks": [[53.474499, 20.0], [58.005402, 20.0], [59.013199, 999.0], [66.629303, 19.0], [69.515602, 16.0], [71.013298, 249.0], [72.308601, 18.0], [72.992599, 22.0], [85.029198, 40.0], [87.008499, 53.0], [89.024101, 242.0], [95.013496, 25.0], [101.024498, 199.0], [105.108704, 22.0], [113.024399, 78.0], [122.554604, 21.0], [141.016998, 299.0], [153.017502, 53.0], [161.044998, 45.0], [165.016907, 22.0], [170.031693, 20.0], [179.056198, 69.0], [221.066299, 101.0], [243.047897, 119.0], [273.057709, 22.0], [303.513885, 24.0], [333.772186, 25.0], [435.100311, 27.0], [486.737, 24.0], [494.915588, 25.0], [503.161713, 446.0], [525.14447, 387.0], [530.477295, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 226.0221 Da; putative annotation: N/A; putative formula: C10H11O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339476", "EXTRACTSCAN": "17937", "SCANS": "17937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9762100000-43da6a69141d7ccb67e0"}, "peaks": [[55.287601, 111.0], [57.0331, 119.0], [59.012501, 748.0], [65.176003, 118.0], [66.122498, 105.0], [71.012497, 578.0], [72.991699, 320.0], [73.028397, 139.0], [75.007401, 384.0], [85.028099, 904.0], [87.007202, 699.0], [89.022797, 180.0], [95.012802, 239.0], [99.007599, 230.0], [113.0233, 999.0], [117.611, 129.0], [121.075996, 280.0], [129.017197, 170.0], [131.121399, 124.0], [137.059402, 482.0], [140.265106, 163.0], [148.9086, 205.0], [148.982193, 125.0], [154.198395, 120.0], [159.028793, 399.0], [159.1017, 302.0], [176.977905, 398.0], [192.994797, 372.0], [208.990799, 886.0], [210.832397, 130.0], [218.9879, 147.0], [221.0047, 209.0], [226.956406, 523.0], [227.070694, 313.0], [235.005707, 373.0], [244.287598, 135.0], [264.995087, 463.0], [268.878296, 134.0], [277.98819, 153.0], [297.685394, 146.0], [301.595886, 132.0], [308.623901, 161.0], [335.074188, 716.0], [397.464691, 149.0], [403.062988, 344.0], [403.158813, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 238.225 Da; putative annotation: N/A; putative formula: C12H26N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:19259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339477", "EXTRACTSCAN": "17938", "SCANS": "17938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090300000-fb7a242a503553abceff"}, "peaks": [[152.996002, 12.0], [238.086197, 20.0], [255.233704, 999.0], [256.096893, 25.0], [256.238007, 44.0], [432.220795, 14.0], [494.328186, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 274.133 Da; putative annotation: N/A; putative formula: C16H14N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T2-2-E206_IR002__269:scan:1488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339478", "EXTRACTSCAN": "17939", "SCANS": "17939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9310000000-0670e473bc926bd085c1"}, "peaks": [[51.893501, 108.0], [53.001499, 98.0], [59.012199, 999.0], [62.0965, 126.0], [71.012199, 798.0], [73.027802, 242.0], [79.917, 124.0], [83.012604, 144.0], [85.027702, 222.0], [87.007301, 117.0], [89.023201, 167.0], [101.022797, 602.0], [113.022697, 196.0], [117.422203, 116.0], [126.558403, 148.0], [139.386795, 138.0], [161.044403, 146.0], [209.915497, 129.0], [253.068802, 143.0], [291.145203, 239.0], [451.522308, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 120.089 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:2442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339479", "EXTRACTSCAN": "17940", "SCANS": "17940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0900000000-073f902d8d6f1fb1766e"}, "peaks": [[92.0513, 40.0], [106.067398, 21.0], [116.051598, 780.0], [120.046303, 13.0], [124.0411, 12.0], [130.087601, 29.0], [132.045898, 36.0], [134.061493, 95.0], [136.040405, 102.0], [141.067001, 13.0], [143.1185, 10.0], [160.039307, 24.0], [167.044693, 24.0], [168.028305, 15.0], [178.048996, 999.0], [193.096893, 10.0], [254.151001, 20.0], [298.141113, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 260.1645 Da; putative annotation: N/A; putative formula: C14H20N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-3_NEG:scan:931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339480", "EXTRACTSCAN": "17941", "SCANS": "17941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9823200000-b8eb42367638657bfea3"}, "peaks": [[51.2005, 162.0], [56.665298, 159.0], [59.014301, 357.0], [68.621201, 140.0], [71.014198, 447.0], [72.993698, 171.0], [73.029701, 188.0], [77.346703, 167.0], [85.029701, 251.0], [89.025101, 272.0], [101.025002, 650.0], [113.025299, 423.0], [118.951202, 164.0], [143.035095, 165.0], [161.046402, 563.0], [172.651093, 133.0], [195.054703, 142.0], [218.998901, 204.0], [293.020386, 188.0], [293.821899, 173.0], [307.178192, 999.0], [439.219391, 682.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 172.0143 Da; putative annotation: N/A; putative formula: C4H5N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:4847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339481", "EXTRACTSCAN": "17942", "SCANS": "17942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9300000000-3106bad9bc1ba790bc0d"}, "peaks": [[71.012802, 20.0], [71.013298, 24.0], [71.013901, 20.0], [72.991898, 24.0], [72.992401, 29.0], [72.992996, 24.0], [75.005898, 32.0], [75.0065, 61.0], [75.007103, 150.0], [75.007698, 278.0], [75.0084, 406.0], [75.009003, 378.0], [75.009598, 229.0], [75.010201, 89.0], [78.954399, 22.0], [78.955101, 35.0], [78.955803, 61.0], [78.956398, 107.0], [78.9571, 246.0], [78.957802, 540.0], [78.958397, 868.0], [78.959099, 999.0], [78.959801, 693.0], [78.960403, 356.0], [78.961098, 63.0], [79.9562, 21.0], [79.956802, 27.0], [79.957497, 25.0], [87.007698, 28.0], [87.0084, 32.0], [87.009201, 25.0], [96.968597, 20.0], [96.969498, 22.0], [129.0168, 45.0], [129.018204, 67.0], [129.019608, 63.0], [129.020996, 37.0], [171.002899, 35.0], [171.005096, 60.0], [171.007202, 63.0], [171.009293, 40.0], [185.026596, 20.0], [195.041901, 39.0], [195.044495, 145.0], [195.046997, 311.0], [195.049606, 488.0], [195.0522, 501.0], [195.054794, 327.0], [195.057404, 160.0], [195.059998, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 180.0631 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:3281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339482", "EXTRACTSCAN": "17943", "SCANS": "17943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-72238ace327e90852f9b"}, "peaks": [[58.005299, 14.0], [59.013199, 118.0], [71.013298, 113.0], [72.0047, 12.0], [72.008598, 176.0], [72.992699, 18.0], [74.0243, 13.0], [85.029297, 12.0], [87.008698, 11.0], [89.0242, 161.0], [92.070198, 14.0], [93.034401, 27.0], [94.037697, 20.0], [101.024498, 52.0], [113.024399, 33.0], [119.035004, 56.0], [119.050301, 32.0], [121.029701, 68.0], [122.032799, 48.0], [129.103699, 12.0], [147.045303, 466.0], [161.0457, 12.0], [164.071793, 999.0], [179.055893, 35.0], [300.194, 16.0], [344.216492, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 398.1569 Da; putative annotation: (2S,3R,4S,5R)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(2-phenylethoxy)oxan-3-yl]oxyoxane-3,4,5-triol; putative formula: C19H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339483", "EXTRACTSCAN": "17944", "SCANS": "17944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9721000000-7fe01107b16fbf499b48"}, "peaks": [[52.2794, 30.0], [58.5947, 31.0], [59.009499, 36.0], [59.012501, 999.0], [61.986801, 107.0], [71.012497, 339.0], [72.9916, 68.0], [73.028198, 104.0], [83.012398, 57.0], [85.028, 166.0], [87.006599, 36.0], [88.986504, 74.0], [89.023003, 411.0], [91.795998, 41.0], [91.801003, 80.0], [99.007103, 65.0], [101.023003, 470.0], [102.123802, 37.0], [109.027901, 37.0], [113.0233, 274.0], [116.927696, 42.0], [119.0336, 145.0], [119.409698, 30.0], [121.028397, 72.0], [123.043404, 58.0], [135.043793, 262.0], [135.586395, 36.0], [161.023407, 81.0], [161.0448, 81.0], [170.175507, 35.0], [179.034103, 119.0], [181.800507, 40.0], [193.070297, 349.0], [197.044693, 45.0], [216.749695, 32.0], [225.112396, 528.0], [245.562698, 36.0], [284.035797, 36.0], [285.038086, 67.0], [300.582397, 38.0], [314.110809, 35.0], [327.05069, 75.0], [355.124298, 249.0], [369.060913, 61.0], [369.155304, 67.0], [599.098694, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 102.0314 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:1511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339484", "EXTRACTSCAN": "17945", "SCANS": "17945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9110000000-4acae162969c52792d94"}, "peaks": [[55.0186, 39.0], [57.0341, 16.0], [58.005798, 13.0], [59.004398, 14.0], [59.013599, 999.0], [59.020901, 16.0], [61.988201, 20.0], [67.006203, 13.0], [69.166496, 15.0], [71.013802, 144.0], [72.993103, 23.0], [73.029297, 58.0], [83.013702, 38.0], [84.406502, 14.0], [85.029099, 84.0], [89.926102, 17.0], [99.008598, 20.0], [101.0243, 211.0], [113.024101, 33.0], [148.9384, 21.0], [159.056503, 22.0], [187.051407, 34.0], [207.951996, 54.0], [211.7798, 20.0], [216.911301, 29.0], [218.274307, 32.0], [234.976196, 14.0], [235.081497, 46.0], [235.111603, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 162.0569 Da; putative annotation: PARAXANTHINE; putative formula: C7H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096977_n:scan:165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339485", "EXTRACTSCAN": "17946", "SCANS": "17946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w5j-9803000000-752a352cd37f80328112"}, "peaks": [[59.012402, 317.0], [62.375301, 228.0], [64.234802, 255.0], [70.024803, 275.0], [71.012497, 474.0], [77.202301, 285.0], [79.694504, 262.0], [89.023003, 794.0], [96.958702, 999.0], [101.023003, 810.0], [103.380997, 292.0], [113.022598, 348.0], [116.103401, 291.0], [124.210999, 300.0], [161.044601, 442.0], [165.159698, 318.0], [179.056, 665.0], [187.139893, 327.0], [242.286102, 311.0], [341.653687, 328.0], [343.306396, 362.0], [383.117706, 815.0], [554.392273, 426.0], [630.652771, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 1128.5132 Da; putative annotation: 23,29-Dihydroxy-29-oxoolean-12-en-3-yl 6-deoxyhexopyranosyl-(1->2)hexopyranuronosyl-(1->2)hexopyranuronosyl-(1->2)hexopyranosiduronic acid; putative formula: C54H80O25)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1321.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8321:scan:353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339486", "EXTRACTSCAN": "17947", "SCANS": "17947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0901000000-a693c997d16c6d053f27"}, "peaks": [[72.992996, 13.0], [75.010399, 10.0], [85.029701, 35.0], [89.022301, 11.0], [95.014198, 38.0], [99.009102, 15.0], [101.023903, 62.0], [103.004097, 95.0], [113.022903, 533.0], [115.001297, 13.0], [129.018707, 20.0], [130.725998, 13.0], [131.034607, 142.0], [133.013397, 90.0], [145.052505, 16.0], [149.043701, 15.0], [157.015305, 92.0], [163.022293, 27.0], [175.025406, 42.0], [192.038498, 12.0], [193.034302, 999.0], [194.041199, 38.0], [393.224609, 11.0], [517.325928, 19.0], [565.998413, 12.0], [1101.546387, 23.0], [1145.533569, 14.0], [1319.575684, 19.0], [1321.432251, 13.0], [1321.577637, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 253.1101 Da; putative annotation: N/A; putative formula: C16H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339487", "EXTRACTSCAN": "17948", "SCANS": "17948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5900000000-f629764b2c799cfc97af"}, "peaks": [[56.655201, 58.0], [58.052502, 73.0], [59.0135, 178.0], [63.433899, 60.0], [71.013603, 90.0], [72.695, 62.0], [72.992699, 183.0], [73.029404, 119.0], [80.064903, 64.0], [85.029198, 79.0], [89.0243, 82.0], [94.504997, 82.0], [101.024101, 120.0], [103.003502, 140.0], [113.024399, 300.0], [129.018997, 82.0], [131.034897, 82.0], [157.014801, 96.0], [178.807693, 78.0], [193.035294, 999.0], [446.293091, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 129.0429 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:3263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339488", "EXTRACTSCAN": "17949", "SCANS": "17949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0973000000-0ef5dcde7b4e8d20b1c4"}, "peaks": [[62.119801, 19.0], [75.255096, 19.0], [89.133499, 21.0], [92.705399, 23.0], [100.054604, 27.0], [116.071602, 62.0], [128.0354, 999.0], [146.045105, 26.0], [183.113998, 134.0], [206.479401, 23.0], [227.103806, 891.0], [238.435501, 27.0], [239.067505, 76.0], [251.884796, 26.0], [257.077698, 40.0], [329.157013, 23.0], [338.137695, 49.0], [356.147186, 53.0], [374.156799, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 224.0535 Da; putative annotation: N/A; putative formula: C2H9N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:8274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339489", "EXTRACTSCAN": "17950", "SCANS": "17950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l6r-4924000000-9f3f1071de68c12ee1a6"}, "peaks": [[50.561401, 90.0], [51.281898, 117.0], [51.763699, 94.0], [53.916801, 95.0], [57.0816, 104.0], [62.0863, 154.0], [72.644798, 102.0], [77.126602, 113.0], [83.049896, 187.0], [90.048698, 109.0], [91.911499, 182.0], [91.914101, 416.0], [93.969299, 113.0], [95.039497, 112.0], [103.979202, 118.0], [109.029404, 249.0], [112.985802, 308.0], [115.9161, 118.0], [121.029503, 417.0], [123.008598, 140.0], [125.024399, 444.0], [125.099602, 115.0], [126.709396, 127.0], [139.004303, 140.0], [147.045303, 140.0], [159.542297, 137.0], [166.998398, 156.0], [169.014496, 999.0], [205.087006, 676.0], [275.019714, 195.0], [300.999207, 427.0], [301.253296, 124.0], [327.12381, 209.0], [360.578888, 132.0], [365.236511, 138.0], [371.113312, 445.0], [372.116486, 251.0], [441.751709, 141.0], [551.177124, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 226.1371 Da; putative annotation: N/A; putative formula: C9H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E8:scan:991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339490", "EXTRACTSCAN": "17951", "SCANS": "17951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-6911000000-edf3afad8c53f8c16932"}, "peaks": [[51.5354, 105.0], [59.013302, 999.0], [59.122601, 103.0], [63.8255, 126.0], [71.013397, 529.0], [73.029099, 165.0], [75.008598, 187.0], [83.049896, 288.0], [85.029198, 222.0], [89.024399, 696.0], [101.0243, 484.0], [101.060699, 163.0], [108.855202, 153.0], [113.024902, 186.0], [119.0355, 223.0], [125.061302, 172.0], [125.097397, 694.0], [125.865402, 116.0], [135.529404, 132.0], [145.050995, 561.0], [171.1026, 362.0], [179.035797, 219.0], [187.0979, 863.0], [193.793198, 140.0], [201.113403, 182.0], [255.651505, 122.0], [261.13501, 294.0], [267.877808, 140.0], [285.384705, 126.0], [310.841003, 151.0], [385.511414, 172.0], [389.177612, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 718.219 Da; putative annotation: N/A; putative formula: C42H26N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339491", "EXTRACTSCAN": "17952", "SCANS": "17952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-6932020100-a1a951eaf6953f3c7f2a"}, "peaks": [[63.470901, 370.0], [71.012703, 999.0], [75.007401, 415.0], [89.0233, 768.0], [101.023499, 423.0], [113.023102, 904.0], [127.405197, 427.0], [128.033493, 685.0], [131.033295, 639.0], [171.491592, 400.0], [222.683395, 415.0], [223.602097, 380.0], [249.186493, 382.0], [368.431, 429.0], [396.354614, 391.0], [514.148682, 432.0], [571.085815, 445.0], [718.027588, 419.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 100.0163 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339492", "EXTRACTSCAN": "17953", "SCANS": "17953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9360000000-f90267550e5e7f12aa53"}, "peaks": [[50.867298, 118.0], [51.819, 105.0], [59.012798, 773.0], [60.665901, 99.0], [64.736, 111.0], [71.012802, 789.0], [85.028297, 163.0], [89.023598, 872.0], [99.007698, 264.0], [101.023598, 193.0], [111.007599, 260.0], [113.0233, 191.0], [131.034393, 158.0], [137.202606, 119.0], [139.0383, 152.0], [143.032898, 129.0], [203.055496, 999.0], [221.025803, 230.0], [221.066299, 376.0], [263.046112, 137.0], [263.076599, 517.0], [263.104492, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 118.0634 Da; putative annotation: N/A; putative formula: C5H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:pos_pooled_QC2_20200815091825:scan:69", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339493", "EXTRACTSCAN": "17954", "SCANS": "17954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9431000000-9fdba5e250c65dfdd01f"}, "peaks": [[59.008701, 190.0], [70.698997, 339.0], [71.008499, 174.0], [73.024498, 190.0], [78.954803, 999.0], [89.0215, 272.0], [92.926102, 254.0], [94.9235, 276.0], [96.538597, 248.0], [96.968597, 585.0], [101.0233, 455.0], [110.016403, 147.0], [159.671097, 173.0], [161.044495, 572.0], [161.7034, 140.0], [179.055206, 171.0], [219.744507, 162.0], [221.065796, 490.0], [238.089203, 166.0], [241.010406, 146.0], [247.227798, 141.0], [259.021088, 215.0], [377.087799, 522.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 140.1162 Da; putative annotation: N/A; putative formula: C5H12N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:4964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339494", "EXTRACTSCAN": "17955", "SCANS": "17955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9728700000-f4c2092fdd4a00211f2b"}, "peaks": [[54.777199, 68.0], [69.193298, 171.0], [69.197403, 542.0], [96.780098, 211.0], [97.081596, 64.0], [127.049698, 326.0], [128.0345, 100.0], [145.060394, 325.0], [156.101196, 140.0], [204.227295, 65.0], [223.143005, 83.0], [297.145813, 146.0], [315.156189, 999.0], [437.265289, 75.0], [441.031891, 84.0], [455.276306, 694.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 54.0052 Da; putative annotation: N/A; putative formula: C3H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:4072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339495", "EXTRACTSCAN": "17956", "SCANS": "17956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9800000000-261c6e5af13a3414375c"}, "peaks": [[58.0056, 174.0], [59.013199, 218.0], [59.013401, 324.0], [59.013599, 289.0], [59.013802, 172.0], [71.013, 313.0], [71.013298, 642.0], [71.013496, 994.0], [71.013802, 999.0], [71.014099, 642.0], [71.014397, 306.0], [72.992302, 158.0], [72.992599, 287.0], [72.992897, 400.0], [72.993202, 337.0], [72.9935, 200.0], [74.024498, 153.0], [75.008499, 139.0], [78.9589, 154.0], [79.956703, 176.0], [79.9571, 291.0], [79.957397, 327.0], [79.957802, 222.0], [80.964996, 190.0], [80.965302, 213.0], [80.965599, 147.0], [85.029701, 149.0], [87.008797, 179.0], [87.009102, 157.0], [89.023804, 164.0], [89.0242, 264.0], [89.024597, 268.0], [89.025002, 174.0], [101.023399, 377.0], [101.023804, 691.0], [101.0243, 964.0], [101.024803, 812.0], [101.025299, 485.0], [101.025803, 184.0], [103.050102, 272.0], [103.050598, 594.0], [103.051102, 942.0], [103.051598, 971.0], [103.052002, 635.0], [103.052498, 315.0], [119.033798, 282.0], [119.034401, 501.0], [119.035004, 671.0], [119.035599, 535.0], [119.036201, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 264.0228 Da; putative annotation: N/A; putative formula: C7H8N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339496", "EXTRACTSCAN": "17957", "SCANS": "17957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-8950000000-7048f1f347d7ae3678f9"}, "peaks": [[57.034599, 143.0], [59.014, 341.0], [60.975101, 77.0], [71.014, 547.0], [72.993301, 84.0], [76.9702, 491.0], [85.029602, 363.0], [89.024597, 201.0], [94.980598, 575.0], [100.960899, 110.0], [101.024597, 261.0], [113.024399, 657.0], [118.980904, 499.0], [119.017197, 537.0], [125.024803, 79.0], [133.676697, 85.0], [143.035507, 210.0], [148.991592, 249.0], [160.991699, 109.0], [177.612198, 67.0], [179.050797, 136.0], [191.386505, 72.0], [202.989197, 103.0], [203.023895, 99.0], [217.3741, 104.0], [220.991104, 422.0], [221.316193, 65.0], [263.022095, 999.0], [341.063293, 101.0], [365.004211, 154.0], [386.286896, 70.0], [425.051788, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 342.0444 Da; putative annotation: N/A; putative formula: C11H18O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339497", "EXTRACTSCAN": "17958", "SCANS": "17958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9701000000-50c0320951682674a4bd"}, "peaks": [[55.018902, 52.0], [57.034698, 71.0], [58.006001, 28.0], [59.013901, 366.0], [69.034599, 32.0], [71.014, 627.0], [72.993202, 33.0], [73.029602, 161.0], [81.035004, 19.0], [83.014, 82.0], [84.021599, 26.0], [85.029701, 408.0], [87.008797, 49.0], [89.024597, 266.0], [95.014, 196.0], [97.0298, 158.0], [101.024498, 292.0], [113.024498, 999.0], [115.040199, 20.0], [119.034798, 80.0], [125.024002, 26.0], [131.0354, 25.0], [143.0354, 100.0], [155.746399, 15.0], [161.045593, 458.0], [179.050995, 140.0], [204.080307, 15.0], [221.045593, 32.0], [282.387085, 13.0], [304.827911, 21.0], [305.4104, 15.0], [329.528015, 14.0], [382.978394, 17.0], [383.066193, 233.0], [482.036896, 18.0], [487.452087, 15.0], [503.087097, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRIDOXAMINE (delta mass: 42.0096 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:15:scan:295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339498", "EXTRACTSCAN": "17959", "SCANS": "17959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0910000000-926a7b143b17b94d9492"}, "peaks": [[107.039101, 24.0], [108.046898, 19.0], [121.054199, 65.0], [122.062103, 494.0], [123.065697, 15.0], [135.032593, 28.0], [137.072098, 25.0], [138.056198, 151.0], [147.056198, 22.0], [149.071396, 16.0], [150.055496, 820.0], [151.025604, 91.0], [151.059494, 30.0], [167.081207, 999.0], [168.065506, 59.0], [168.085007, 31.0], [209.0672, 14.0], [209.091904, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl trans-caffeate (delta mass: 490.0894 Da; putative annotation: N/A; putative formula: C18H22N2O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:6323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339499", "EXTRACTSCAN": "17960", "SCANS": "17960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0900000000-d3efde50e9a0b7222f82"}, "peaks": [[51.5639, 12.0], [59.012299, 14.0], [72.9916, 67.0], [91.797997, 12.0], [101.022797, 16.0], [102.120697, 13.0], [116.927299, 22.0], [121.027802, 15.0], [123.0438, 22.0], [125.8564, 13.0], [133.028595, 70.0], [134.035995, 47.0], [135.033096, 19.0], [135.043793, 999.0], [135.054504, 27.0], [136.046906, 30.0], [137.022903, 25.0], [147.103699, 12.0], [151.038498, 15.0], [161.009598, 17.0], [161.023193, 576.0], [162.026901, 35.0], [178.026093, 16.0], [179.017593, 27.0], [179.033905, 895.0], [179.069397, 36.0], [180.036697, 17.0], [187.075607, 12.0], [193.049698, 282.0], [193.066101, 22.0], [197.044601, 79.0], [205.050003, 18.0], [207.065201, 228.0], [229.973999, 12.0], [237.055496, 36.0], [253.217194, 25.0], [267.140686, 13.0], [300.039795, 13.0], [300.545197, 16.0], [300.782196, 13.0], [309.040009, 22.0], [313.202515, 13.0], [373.092987, 81.0], [423.550507, 13.0], [487.392303, 12.0], [503.088196, 12.0], [517.221924, 24.0], [589.170227, 12.0], [669.035583, 13.0], [669.997009, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 180.0236 Da; putative annotation: N/A; putative formula: C11H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P84:scan:15277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339500", "EXTRACTSCAN": "17961", "SCANS": "17961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0397000000-fdbc8a15d6c8bf13ea9c"}, "peaks": [[100.2901, 66.0], [175.552902, 342.0], [197.016998, 605.0], [230.040695, 361.0], [237.531006, 66.0], [269.012299, 447.0], [271.051605, 999.0], [271.48349, 204.0], [272.054504, 374.0], [273.419098, 66.0], [305.930206, 66.0], [315.038086, 250.0], [315.040985, 762.0], [315.043793, 349.0], [315.043793, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 339.2414 Da; putative annotation: N/A; putative formula: C19H33NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096833_n:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339501", "EXTRACTSCAN": "17962", "SCANS": "17962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-5900000000-58ec220fa5f85d11d1be"}, "peaks": [[59.012299, 766.0], [71.012398, 909.0], [73.027901, 291.0], [81.680397, 143.0], [85.027802, 305.0], [89.022903, 596.0], [97.064201, 144.0], [101.023003, 999.0], [111.080101, 257.0], [113.023003, 766.0], [119.033501, 440.0], [121.847504, 159.0], [125.096199, 304.0], [127.561996, 151.0], [129.552094, 181.0], [137.150101, 158.0], [145.085403, 220.0], [150.584702, 153.0], [159.100403, 260.0], [161.044601, 425.0], [161.583206, 205.0], [187.0979, 249.0], [237.777405, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 720.3591 Da; putative annotation: N/A; putative formula: C36H56N4O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.415000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:11928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339502", "EXTRACTSCAN": "17963", "SCANS": "17963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m0i-9721000000-755cb6e736b408870486"}, "peaks": [[50.447899, 134.0], [55.7323, 124.0], [56.1022, 130.0], [59.013199, 825.0], [61.583599, 135.0], [68.008499, 154.0], [68.421799, 155.0], [68.757004, 149.0], [68.989502, 139.0], [69.949799, 151.0], [70.341202, 170.0], [70.922203, 138.0], [71.013397, 348.0], [87.220497, 146.0], [87.398903, 150.0], [89.024002, 999.0], [94.162201, 145.0], [101.024399, 703.0], [102.291702, 199.0], [106.560997, 158.0], [107.8564, 161.0], [112.985703, 360.0], [113.024597, 266.0], [119.035103, 256.0], [125.024597, 397.0], [173.062805, 169.0], [179.056595, 279.0], [184.080307, 174.0], [197.186401, 175.0], [207.038803, 175.0], [229.389999, 151.0], [255.577698, 148.0], [275.202393, 291.0], [281.309387, 160.0], [293.212494, 264.0], [307.556213, 159.0], [338.481293, 164.0], [357.375793, 178.0], [682.325073, 181.0], [742.861328, 174.0], [781.452087, 193.0], [824.905884, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 262.0322 Da; putative annotation: N/A; putative formula: C9H10O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339503", "EXTRACTSCAN": "17964", "SCANS": "17964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-f813a42058a18e81b5c2"}, "peaks": [[51.251099, 39.0], [58.005299, 143.0], [59.013199, 515.0], [62.8018, 45.0], [71.013298, 806.0], [72.992599, 158.0], [73.2938, 59.0], [85.028999, 116.0], [87.0084, 101.0], [89.024101, 999.0], [101.0242, 377.0], [104.364998, 51.0], [113.0243, 270.0], [119.035004, 186.0], [126.430901, 47.0], [128.815796, 54.0], [129.538406, 50.0], [131.034607, 56.0], [143.035294, 58.0], [149.045303, 52.0], [158.694, 48.0], [160.702194, 44.0], [161.045807, 87.0], [179.055893, 199.0], [255.484695, 49.0], [276.726898, 50.0], [288.6203, 51.0], [315.470306, 44.0], [323.063904, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1180.3799 Da; putative annotation: N/A; putative formula: C62H60N4O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1359.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_E_NEG:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339504", "EXTRACTSCAN": "17965", "SCANS": "17965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07rs-5933020220-43268a5ff0d02dd16343"}, "peaks": [[60.7034, 123.0], [71.014297, 395.0], [71.261398, 104.0], [73.029602, 114.0], [79.178299, 116.0], [89.024902, 426.0], [89.307701, 105.0], [101.024902, 345.0], [105.268303, 111.0], [113.025101, 371.0], [119.0355, 174.0], [125.024597, 174.0], [125.093399, 114.0], [131.035904, 193.0], [143.035599, 206.0], [161.046997, 392.0], [179.056396, 675.0], [201.854004, 117.0], [208.520996, 109.0], [221.067596, 645.0], [263.078613, 253.0], [341.111115, 139.0], [383.120911, 999.0], [488.812988, 105.0], [527.16687, 132.0], [545.175171, 757.0], [647.206116, 130.0], [686.305115, 139.0], [707.224121, 672.0], [802.146729, 121.0], [869.278992, 653.0], [875.844727, 114.0], [1031.33374, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 246.0063 Da; putative annotation: N/A; putative formula: C14H2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_53_T10_NEG:scan:3146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339505", "EXTRACTSCAN": "17966", "SCANS": "17966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-2960000000-c9378590d5e624912fdd"}, "peaks": [[79.955101, 54.0], [79.955803, 182.0], [79.956497, 317.0], [79.957199, 410.0], [79.957802, 315.0], [79.958504, 184.0], [79.959198, 61.0], [80.964104, 36.0], [80.964798, 44.0], [80.9655, 38.0], [107.036102, 46.0], [107.037201, 63.0], [107.0383, 61.0], [107.039299, 41.0], [134.056793, 75.0], [134.058304, 197.0], [134.059799, 328.0], [134.061203, 370.0], [134.062698, 257.0], [134.064194, 139.0], [134.065704, 45.0], [150.053802, 51.0], [150.055496, 70.0], [150.057297, 67.0], [150.059006, 46.0], [163.025406, 50.0], [163.027405, 66.0], [163.029404, 61.0], [163.031296, 39.0], [176.034302, 44.0], [176.036606, 41.0], [178.044495, 159.0], [178.046799, 435.0], [178.048996, 729.0], [178.0513, 856.0], [178.053497, 609.0], [178.055801, 331.0], [178.057999, 109.0], [178.060303, 43.0], [178.065201, 42.0], [178.306595, 35.0], [257.992493, 36.0], [257.99649, 169.0], [258.000397, 488.0], [258.004303, 826.0], [258.008209, 999.0], [258.012207, 726.0], [258.016113, 401.0], [258.020111, 129.0], [258.023987, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 71.9858 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339506", "EXTRACTSCAN": "17967", "SCANS": "17967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-f8d88b5dbe0a32c4d397"}, "peaks": [[93.034302, 97.0], [107.0504, 94.0], [108.048103, 126.0], [119.051598, 560.0], [120.044502, 66.0], [122.062401, 111.0], [134.023499, 23.0], [134.063095, 187.0], [136.071899, 71.0], [136.082199, 35.0], [148.0448, 258.0], [162.520599, 26.0], [163.041702, 515.0], [180.068405, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 304.1475 Da; putative annotation: N/A; putative formula: C14H20N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339507", "EXTRACTSCAN": "17968", "SCANS": "17968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udv-3913001000-7fd28dbfb00a682c99e4"}, "peaks": [[54.105301, 54.0], [57.0695, 63.0], [59.012699, 388.0], [65.426804, 65.0], [71.012703, 244.0], [71.160797, 69.0], [73.028397, 88.0], [78.570099, 55.0], [79.841698, 57.0], [85.028397, 89.0], [87.071198, 62.0], [89.023201, 240.0], [101.0233, 406.0], [103.038803, 103.0], [113.0233, 166.0], [122.060204, 322.0], [122.185204, 59.0], [124.0755, 71.0], [132.044495, 205.0], [136.075699, 911.0], [144.044403, 87.0], [146.289703, 65.0], [152.070694, 359.0], [161.044495, 190.0], [168.065506, 255.0], [176.034302, 426.0], [180.065598, 153.0], [188.034393, 82.0], [218.620804, 77.0], [248.778, 60.0], [249.970703, 61.0], [281.691193, 59.0], [297.124115, 545.0], [302.127197, 100.0], [303.134186, 304.0], [303.5047, 94.0], [341.113403, 999.0], [365.792999, 60.0], [406.1745, 70.0], [465.188202, 57.0], [466.198212, 111.0], [499.28891, 77.0], [508.292786, 54.0], [547.732422, 65.0], [573.01178, 55.0], [582.766418, 57.0], [601.267212, 224.0], [616.523376, 60.0], [621.607422, 61.0], [645.346985, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 347.1469 Da; putative annotation: N/A; putative formula: C14H13N13O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:3069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339508", "EXTRACTSCAN": "17969", "SCANS": "17969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090030000-ae9fe4fba39aff990fe1"}, "peaks": [[58.881901, 12.0], [63.442501, 11.0], [70.3834, 11.0], [72.9935, 15.0], [73.029404, 26.0], [78.919098, 12.0], [78.959099, 14.0], [80.404099, 14.0], [80.818497, 12.0], [113.024597, 15.0], [126.904701, 18.0], [152.696503, 12.0], [152.727097, 12.0], [152.841599, 13.0], [168.0233, 11.0], [202.068604, 12.0], [202.078705, 999.0], [202.096207, 15.0], [203.082306, 140.0], [429.192291, 18.0], [429.229706, 23.0], [436.466797, 13.0], [473.176788, 14.0], [473.257111, 15.0], [505.203491, 17.0], [505.244385, 39.0], [505.285309, 16.0], [517.168579, 14.0], [517.210876, 27.0], [549.190979, 56.0], [549.228394, 151.0], [549.282471, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 79.9566 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060126:scan:592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339509", "EXTRACTSCAN": "17970", "SCANS": "17970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2920000000-6fbfb99dede462a17e15"}, "peaks": [[60.911598, 29.0], [67.580399, 30.0], [73.151703, 27.0], [76.008797, 32.0], [78.532204, 29.0], [78.860497, 28.0], [79.671303, 25.0], [79.957397, 186.0], [80.964897, 36.0], [82.561203, 30.0], [84.506203, 33.0], [85.0093, 32.0], [86.526001, 31.0], [97.3815, 26.0], [99.170303, 24.0], [101.418098, 27.0], [108.192703, 28.0], [109.633698, 30.0], [110.630699, 29.0], [120.684402, 30.0], [126.427399, 28.0], [131.432999, 31.0], [131.468002, 57.0], [131.473602, 83.0], [131.485504, 48.0], [131.490295, 64.0], [131.498993, 67.0], [131.505493, 48.0], [131.515106, 81.0], [131.527893, 39.0], [131.532196, 56.0], [131.553604, 34.0], [131.566406, 35.0], [142.504807, 33.0], [155.2453, 27.0], [161.727402, 25.0], [163.984695, 41.0], [176.071396, 999.0], [177.074799, 89.0], [179.587494, 28.0], [198.665497, 39.0], [202.348297, 27.0], [215.156403, 29.0], [225.714203, 32.0], [226.017395, 384.0], [227.021301, 46.0], [229.019897, 25.0], [247.668594, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 834.2582 Da; putative annotation: N/A; putative formula: C54H45O3P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_2:scan:265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339510", "EXTRACTSCAN": "17971", "SCANS": "17971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-23c2fbd2fa7764d03874"}, "peaks": [[54.859501, 22.0], [56.289799, 27.0], [57.033199, 145.0], [58.312401, 20.0], [59.012402, 112.0], [71.012497, 243.0], [72.688904, 21.0], [72.991997, 22.0], [73.028099, 75.0], [76.507103, 24.0], [85.028099, 278.0], [87.007401, 104.0], [87.494202, 24.0], [89.022903, 38.0], [99.007599, 26.0], [101.023201, 329.0], [107.3358, 28.0], [111.0075, 698.0], [112.986702, 213.0], [113.023102, 183.0], [126.9506, 32.0], [129.018204, 518.0], [143.033707, 31.0], [148.905197, 26.0], [159.029099, 99.0], [161.044601, 999.0], [167.955597, 28.0], [168.498901, 28.0], [173.007507, 34.0], [173.060593, 24.0], [217.049698, 79.0], [397.113312, 90.0], [423.093292, 182.0], [425.902802, 27.0], [727.226624, 40.0], [914.325623, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONIC ACID (delta mass: 59.0004 Da; putative annotation: N/A; putative formula: CHNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339511", "EXTRACTSCAN": "17972", "SCANS": "17972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000e-8900000000-c66596cee57ba48c6096"}, "peaks": [[59.012402, 218.0], [61.9869, 380.0], [68.204102, 77.0], [71.012398, 173.0], [72.991699, 164.0], [74.394402, 91.0], [75.007301, 381.0], [78.790604, 74.0], [85.028, 155.0], [87.007202, 173.0], [87.032097, 77.0], [92.177597, 165.0], [94.767601, 86.0], [96.958603, 797.0], [111.169601, 80.0], [121.049896, 121.0], [129.018707, 116.0], [135.028397, 474.0], [154.351501, 83.0], [185.496002, 81.0], [186.929092, 520.0], [191.055298, 999.0], [192.059494, 100.0], [195.050201, 665.0], [235.478806, 91.0], [251.043793, 98.0], [253.093002, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 482.1295 Da; putative annotation: N/A; putative formula: C20H26N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:11998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339512", "EXTRACTSCAN": "17973", "SCANS": "17973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-9610000000-40ebf2c4cb2a6c70e840"}, "peaks": [[50.894001, 94.0], [54.024899, 88.0], [56.004601, 116.0], [59.0131, 543.0], [63.2444, 130.0], [71.013298, 999.0], [73.028999, 213.0], [85.028999, 348.0], [87.008499, 138.0], [87.5718, 128.0], [89.024101, 603.0], [91.913696, 223.0], [92.734596, 130.0], [101.024101, 735.0], [112.985603, 693.0], [113.0243, 331.0], [120.964897, 154.0], [131.035294, 196.0], [141.704895, 119.0], [161.045502, 227.0], [191.056305, 436.0], [216.140106, 127.0], [272.921814, 153.0], [285.138885, 154.0], [295.303589, 122.0], [298.14801, 139.0], [339.312592, 125.0], [396.600403, 140.0], [483.29541, 270.0], [615.588928, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 191.9812 Da; putative annotation: N/A; putative formula: C9H7O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:6187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339513", "EXTRACTSCAN": "17974", "SCANS": "17974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kpi-9420000000-a4c6362e10ee022d8e7a"}, "peaks": [[41.818298, 41.0], [43.019199, 143.0], [44.998299, 238.0], [45.718601, 41.0], [53.039299, 95.0], [55.016399, 41.0], [57.0317, 41.0], [59.0121, 727.0], [61.9851, 48.0], [69.030296, 95.0], [70.906502, 41.0], [71.013, 707.0], [73.025002, 691.0], [78.958298, 999.0], [79.945396, 41.0], [81.036003, 48.0], [83.011398, 95.0], [85.029999, 95.0], [87.009903, 143.0], [89.0205, 494.0], [92.730003, 41.0], [93.095703, 41.0], [95.010696, 95.0], [97.024002, 344.0], [99.036003, 48.0], [101.022003, 741.0], [111.0214, 48.0], [113.025002, 190.0], [115.040497, 48.0], [119.031303, 238.0], [125.023399, 95.0], [129.019394, 95.0], [131.033798, 238.0], [138.977203, 143.0], [141.009094, 48.0], [143.032303, 190.0], [149.042404, 48.0], [161.055298, 48.0], [167.000198, 95.0], [173.024994, 48.0], [176.966293, 48.0], [178.953506, 48.0], [190.978104, 95.0], [214.962006, 48.0], [220.970596, 95.0], [241.007401, 238.0], [259.017212, 473.0], [281.246887, 700.0], [296.990692, 48.0], [341.200806, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1266.2997 Da; putative annotation: N/A; putative formula: C87H42N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1574.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SFG-GM_n:scan:4516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339514", "EXTRACTSCAN": "17975", "SCANS": "17975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6970000000-142fb223e73614bab001"}, "peaks": [[83.013, 88.0], [85.028503, 24.0], [87.007896, 768.0], [87.013496, 14.0], [88.0112, 40.0], [89.023598, 111.0], [94.0289, 15.0], [95.012703, 15.0], [96.044502, 19.0], [97.028297, 26.0], [98.060097, 23.0], [100.039497, 46.0], [101.023499, 139.0], [102.026497, 14.0], [108.044601, 26.0], [109.028503, 21.0], [112.039803, 58.0], [113.023598, 152.0], [115.002602, 23.0], [119.034203, 66.0], [125.0233, 29.0], [126.055199, 96.0], [131.033707, 17.0], [136.0392, 19.0], [138.055496, 58.0], [140.070694, 17.0], [142.050201, 143.0], [143.033997, 60.0], [143.053497, 14.0], [150.055496, 35.0], [154.050293, 243.0], [155.053497, 31.0], [161.044495, 33.0], [166.049896, 24.0], [168.065903, 49.0], [170.045502, 55.0], [179.054703, 51.0], [184.060806, 26.0], [194.046097, 15.0], [202.071701, 18.0], [215.8125, 15.0], [272.077698, 22.0], [283.264313, 25.0], [290.0495, 14.0], [290.088013, 999.0], [291.091187, 201.0], [292.093994, 21.0], [305.047089, 17.0], [592.568176, 21.0], [593.570679, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 232.1309 Da; putative annotation: N/A; putative formula: C11H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-NEB24a:scan:5798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339515", "EXTRACTSCAN": "17976", "SCANS": "17976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9831000000-11b48bb37bc8854a0e6d"}, "peaks": [[59.012199, 392.0], [71.012199, 705.0], [85.028099, 193.0], [89.023102, 311.0], [90.432899, 154.0], [92.191299, 331.0], [96.958504, 999.0], [101.022903, 632.0], [101.059196, 258.0], [109.838699, 201.0], [113.0233, 198.0], [120.994904, 367.0], [131.033005, 191.0], [157.026199, 229.0], [179.034103, 201.0], [193.034607, 524.0], [213.112595, 223.0], [216.947906, 249.0], [249.132904, 790.0], [325.119507, 181.0], [369.483704, 180.0], [381.173004, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 233.1497 Da; putative annotation: N/A; putative formula: C9H15N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:4148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339516", "EXTRACTSCAN": "17977", "SCANS": "17977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9300100000-f9ab6c168815074dfa1e"}, "peaks": [[59.013699, 195.0], [70.375298, 83.0], [71.013702, 191.0], [72.992996, 214.0], [73.029198, 86.0], [77.715797, 77.0], [81.252098, 87.0], [83.328697, 95.0], [85.029099, 146.0], [87.800797, 107.0], [96.959999, 999.0], [111.7845, 80.0], [113.024101, 337.0], [114.027901, 102.0], [130.503998, 90.0], [193.035507, 348.0], [233.755905, 84.0], [249.677002, 99.0], [312.504303, 87.0], [334.704895, 87.0], [426.164307, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 115.0631 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339517", "EXTRACTSCAN": "17978", "SCANS": "17978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700000000-d78fa7a9abfec5bcf2c8"}, "peaks": [[72.0438, 135.0], [74.018997, 40.0], [74.019997, 23.0], [74.023102, 999.0], [81.945702, 22.0], [84.0439, 37.0], [88.986298, 47.0], [97.552399, 27.0], [98.023201, 27.0], [116.033699, 505.0], [128.033798, 104.0], [146.044495, 526.0], [223.129898, 24.0], [261.109589, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 40.0315 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_A3:scan:22", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339518", "EXTRACTSCAN": "17979", "SCANS": "17979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9430000000-65b299215bfae830618e"}, "peaks": [[57.034302, 208.0], [59.013599, 999.0], [62.446499, 90.0], [62.611401, 97.0], [69.034599, 149.0], [71.013901, 399.0], [71.050201, 181.0], [71.061798, 154.0], [72.993202, 149.0], [77.194298, 90.0], [78.942497, 89.0], [83.050201, 180.0], [95.0504, 235.0], [103.919998, 124.0], [104.977303, 797.0], [106.169502, 92.0], [113.061096, 160.0], [123.0811, 201.0], [141.091797, 204.0], [141.583099, 87.0], [202.941101, 478.0], [203.092697, 632.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 520.3613 Da; putative annotation: N/A; putative formula: C27H52O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:12650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339519", "EXTRACTSCAN": "17980", "SCANS": "17980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9720000000-ca64b14416e230d2afb1"}, "peaks": [[50.808601, 167.0], [57.779499, 224.0], [59.013199, 747.0], [62.115898, 209.0], [65.7836, 192.0], [67.251701, 225.0], [68.613998, 180.0], [68.779999, 190.0], [68.977898, 202.0], [69.920197, 214.0], [71.013298, 559.0], [78.769897, 204.0], [85.028999, 247.0], [87.008499, 255.0], [89.024101, 640.0], [91.913002, 409.0], [92.650803, 240.0], [98.634003, 209.0], [100.754898, 228.0], [101.0243, 999.0], [104.046402, 204.0], [107.574898, 222.0], [111.2052, 219.0], [112.985603, 293.0], [113.024597, 526.0], [116.355301, 220.0], [130.065796, 216.0], [155.418304, 215.0], [160.416, 222.0], [161.045502, 368.0], [194.306702, 225.0], [195.333099, 215.0], [211.633698, 240.0], [218.062302, 256.0], [218.518906, 244.0], [268.002106, 217.0], [291.198792, 226.0], [319.8414, 266.0], [349.81369, 263.0], [450.689514, 244.0], [470.636597, 264.0], [521.110718, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 153.0161 Da; putative annotation: N/A; putative formula: C7H8NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep2:scan:675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339520", "EXTRACTSCAN": "17981", "SCANS": "17981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0093000000-692faf17f41a8c7f12c1"}, "peaks": [[59.014, 22.0], [68.780296, 11.0], [87.009003, 16.0], [88.452003, 11.0], [111.008797, 11.0], [123.542503, 11.0], [124.040199, 14.0], [132.017197, 12.0], [152.699905, 10.0], [161.097198, 18.0], [202.068604, 11.0], [202.078796, 999.0], [203.082504, 105.0], [205.123306, 16.0], [223.097198, 15.0], [249.076904, 16.0], [267.087311, 13.0], [304.250702, 10.0], [309.118103, 42.0], [311.078094, 23.0], [311.114288, 34.0], [337.057495, 11.0], [355.067413, 120.0], [355.103607, 239.0], [355.139709, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 152.0106 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:5243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339521", "EXTRACTSCAN": "17982", "SCANS": "17982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-1971000000-862c5e4682bd27ce9d1e"}, "peaks": [[61.074501, 58.0], [67.4431, 53.0], [69.034103, 80.0], [74.174599, 56.0], [83.298401, 62.0], [90.000198, 58.0], [99.091103, 72.0], [113.024498, 141.0], [116.354897, 60.0], [125.0243, 189.0], [157.014099, 999.0], [168.006393, 126.0], [169.013794, 494.0], [175.024796, 62.0], [185.093201, 87.0], [211.024796, 213.0], [223.024597, 290.0], [241.035202, 661.0], [242.038803, 80.0], [256.080505, 65.0], [261.446686, 68.0], [262.841095, 74.0], [271.046295, 89.0], [274.040894, 200.0], [298.310211, 68.0], [329.088409, 70.0], [331.066803, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 912.509 Da; putative annotation: N/A; putative formula: C61H64N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1091.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339522", "EXTRACTSCAN": "17983", "SCANS": "17983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-6900000140-216c6fce7ed5f9c294c9"}, "peaks": [[81.033997, 13.0], [83.013, 36.0], [85.028503, 193.0], [87.007797, 34.0], [89.023399, 625.0], [89.029701, 17.0], [95.012901, 114.0], [97.028702, 38.0], [98.166702, 39.0], [99.007599, 23.0], [101.023399, 401.0], [112.015503, 15.0], [113.015701, 11.0], [113.023499, 524.0], [116.927101, 16.0], [119.033897, 126.0], [125.024002, 52.0], [131.034103, 84.0], [142.025803, 62.0], [143.034103, 128.0], [149.044907, 68.0], [155.034897, 18.0], [161.044907, 324.0], [167.033096, 14.0], [179.055801, 92.0], [217.071503, 13.0], [225.123001, 21.0], [394.920685, 12.0], [418.616394, 14.0], [523.384216, 52.0], [589.411682, 27.0], [663.226929, 15.0], [721.455688, 188.0], [731.394226, 16.0], [733.452271, 60.0], [751.467712, 43.0], [756.630981, 12.0], [876.567688, 14.0], [883.507629, 999.0], [883.713684, 22.0], [893.449585, 28.0], [1045.558472, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305181 Harman (delta mass: 360.1677 Da; putative annotation: N/A; putative formula: C13H25N6O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin2:scan:2322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339523", "EXTRACTSCAN": "17984", "SCANS": "17984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-443a78e4f0ae436c08bd"}, "peaks": [[56.384701, 11.0], [57.405201, 13.0], [96.950401, 11.0], [123.044701, 15.0], [150.871506, 12.0], [151.038605, 13.0], [157.547897, 12.0], [160.841797, 20.0], [161.060104, 12.0], [162.838104, 34.0], [165.054901, 23.0], [166.062805, 372.0], [167.070801, 74.0], [179.069794, 50.0], [181.067902, 23.0], [181.086395, 999.0], [181.105194, 25.0], [182.091095, 18.0], [182.429703, 10.0], [214.8685, 11.0], [224.973907, 27.0], [361.165009, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 347.1845 Da; putative annotation: N/A; putative formula: C18H25N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:6626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339524", "EXTRACTSCAN": "17985", "SCANS": "17985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0213920000-b6f342e8f41a89c0ef96"}, "peaks": [[103.056099, 15.0], [129.108704, 17.0], [147.043396, 73.0], [160.8367, 12.0], [160.846695, 28.0], [164.072601, 155.0], [185.123901, 15.0], [186.111801, 20.0], [186.128601, 89.0], [197.085602, 11.0], [197.139099, 11.0], [199.112793, 16.0], [233.163696, 103.0], [259.146698, 42.0], [267.105499, 12.0], [277.15271, 146.0], [290.16629, 19.0], [290.185791, 54.0], [303.122009, 33.0], [303.145386, 13.0], [334.173187, 102.0], [334.187286, 21.0], [346.177185, 31.0], [349.177399, 21.0], [364.19101, 435.0], [388.191986, 29.0], [406.19809, 248.0], [418.055511, 31.0], [418.073914, 11.0], [418.091003, 54.0], [418.195587, 84.0], [436.208099, 999.0], [448.197815, 71.0], [454.059296, 16.0], [460.200104, 16.0], [460.221313, 32.0], [466.222198, 48.0], [478.219208, 33.0], [490.019012, 17.0], [490.047089, 33.0], [490.237701, 33.0], [508.224609, 76.0], [508.264404, 25.0], [526.196594, 13.0], [526.240784, 291.0], [526.273315, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ACETATE (delta mass: 16.9621 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048167TP84_3Philic_P3b12_01_14238:scan:8887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339525", "EXTRACTSCAN": "17986", "SCANS": "17986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9700000000-26c4e2456021f1686927"}, "peaks": [[23.070601, 61.0], [25.1492, 61.0], [25.723101, 61.0], [41.083302, 61.0], [44.694801, 61.0], [45.577202, 55.0], [45.829399, 55.0], [46.179901, 55.0], [46.452, 55.0], [46.751999, 55.0], [48.543301, 55.0], [48.559799, 55.0], [49.130901, 55.0], [49.171902, 55.0], [49.257301, 61.0], [50.5322, 55.0], [50.847198, 55.0], [50.965599, 55.0], [51.002899, 55.0], [51.497299, 55.0], [52.3423, 55.0], [52.981201, 55.0], [53.638901, 55.0], [54.333401, 55.0], [56.272598, 55.0], [56.602699, 55.0], [58.619202, 55.0], [58.766899, 55.0], [58.814201, 55.0], [59.779301, 55.0], [60.5639, 55.0], [67.062698, 55.0], [73.793404, 55.0], [74.168602, 55.0], [74.355202, 55.0], [75.017601, 55.0], [75.180603, 55.0], [76.809097, 55.0], [76.973999, 238.0], [77.128098, 55.0], [98.211502, 61.0], [105.680099, 61.0], [119.697701, 67.0], [140.637299, 61.0], [146.291504, 116.0], [147.032104, 999.0], [148.050095, 256.0], [174.061005, 305.0], [175.7258, 85.0], [190.9673, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 43.9909 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8218:scan:327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339526", "EXTRACTSCAN": "17987", "SCANS": "17987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109100000-3f005cb6590d22995161"}, "peaks": [[122.0373, 56.0], [154.022903, 38.0], [161.062698, 35.0], [191.074005, 60.0], [205.080597, 33.0], [207.111298, 75.0], [313.138702, 49.0], [316.131592, 58.0], [328.136993, 189.0], [343.154999, 999.0], [361.151886, 143.0], [388.153687, 150.0], [403.171112, 309.0], [446.210297, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339527", "EXTRACTSCAN": "17988", "SCANS": "17988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9880000000-a0e24b65eca32d265729"}, "peaks": [[59.013302, 524.0], [59.013802, 726.0], [59.014198, 634.0], [59.014599, 372.0], [71.012901, 337.0], [71.013496, 485.0], [71.014099, 431.0], [85.029099, 337.0], [87.007004, 417.0], [87.007797, 735.0], [87.008499, 999.0], [87.0093, 828.0], [87.010101, 489.0], [89.023499, 490.0], [89.0243, 672.0], [89.025101, 558.0], [145.048294, 401.0], [145.050003, 571.0], [145.051605, 490.0], [150.997604, 368.0], [150.999298, 529.0], [151.001099, 482.0], [159.065201, 476.0], [159.067001, 459.0], [161.043396, 420.0], [161.045303, 544.0], [161.047195, 416.0], [175.072205, 365.0], [175.074402, 619.0], [175.076599, 751.0], [175.078796, 531.0], [190.984406, 417.0], [190.986893, 514.0], [190.989395, 374.0], [218.105301, 355.0], [218.108307, 625.0], [218.111404, 854.0], [218.114395, 716.0], [218.117493, 421.0], [219.060593, 379.0], [219.063705, 672.0], [219.066803, 802.0], [219.069794, 540.0], [219.082108, 396.0], [219.085205, 645.0], [219.088303, 631.0], [219.0914, 367.0], [219.119003, 429.0], [219.122101, 598.0], [219.125198, 486.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 218.0947 Da; putative annotation: N/A; putative formula: C6H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339528", "EXTRACTSCAN": "17989", "SCANS": "17989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0970-9330000000-10ba8ec5508f1f101492"}, "peaks": [[59.012402, 789.0], [62.363098, 167.0], [62.919601, 184.0], [71.012299, 518.0], [72.991699, 503.0], [75.007301, 430.0], [80.259903, 186.0], [85.028099, 629.0], [87.007301, 240.0], [95.012199, 259.0], [97.0382, 197.0], [113.023102, 999.0], [146.701004, 213.0], [199.2323, 207.0], [216.419998, 264.0], [217.087097, 518.0], [231.123306, 245.0], [235.096893, 522.0], [261.727814, 222.0], [344.093414, 206.0], [411.129486, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 312.1364 Da; putative annotation: N/A; putative formula: C19H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T3-3-E048_IR002__197:scan:1353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339529", "EXTRACTSCAN": "17990", "SCANS": "17990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9606000000-84e611e4d1fc4a0a7371"}, "peaks": [[50.519699, 52.0], [52.337002, 58.0], [56.902901, 82.0], [56.9846, 61.0], [59.012199, 608.0], [66.898697, 67.0], [71.0121, 307.0], [73.027901, 98.0], [73.830498, 69.0], [85.028099, 115.0], [89.022797, 113.0], [101.022697, 353.0], [110.084999, 77.0], [131.033401, 95.0], [141.985504, 73.0], [160.051605, 307.0], [175.075302, 130.0], [189.302704, 78.0], [189.338699, 69.0], [250.632996, 84.0], [329.139313, 999.0], [348.620697, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 832.4378 Da; putative annotation: N/A; putative formula: C45H64N6O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.483000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:4286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339530", "EXTRACTSCAN": "17991", "SCANS": "17991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9600000002-c4c57daddeacd44c4681"}, "peaks": [[71.009003, 51.0], [71.012497, 737.0], [72.991699, 96.0], [73.028, 171.0], [74.954399, 41.0], [75.0075, 435.0], [78.957703, 144.0], [81.033302, 43.0], [83.012398, 110.0], [85.028198, 887.0], [87.007401, 239.0], [89.018097, 56.0], [89.023201, 621.0], [91.797501, 61.0], [92.926804, 55.0], [95.012604, 192.0], [96.959, 189.0], [96.968399, 195.0], [99.0075, 584.0], [99.044296, 57.0], [101.023201, 742.0], [103.038597, 268.0], [106.3936, 42.0], [112.015198, 66.0], [113.023201, 710.0], [115.002502, 42.0], [115.039101, 99.0], [119.033798, 195.0], [128.0345, 74.0], [131.033493, 350.0], [135.043793, 106.0], [139.002701, 120.0], [143.034195, 375.0], [145.048904, 68.0], [157.013306, 124.0], [161.0233, 62.0], [161.044296, 108.0], [163.060104, 175.0], [205.070602, 368.0], [408.299988, 47.0], [425.339905, 51.0], [473.365112, 57.0], [588.728088, 48.0], [631.388123, 73.0], [670.527588, 43.0], [736.145386, 46.0], [918.09082, 49.0], [918.637329, 58.0], [957.507202, 999.0], [958.506714, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 570.1801 Da; putative annotation: N/A; putative formula: C25H35N2O9PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2110167_neg:scan:758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339531", "EXTRACTSCAN": "17992", "SCANS": "17992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nvu-9820110000-1d3ba6dcf3dd29ac53bc"}, "peaks": [[55.264599, 209.0], [55.738998, 248.0], [59.013401, 825.0], [62.193199, 210.0], [71.013496, 644.0], [71.097504, 221.0], [85.138, 250.0], [89.0243, 999.0], [100.147903, 246.0], [101.0243, 771.0], [113.024399, 910.0], [143.034607, 788.0], [158.492798, 270.0], [166.2146, 277.0], [179.056396, 322.0], [203.331207, 269.0], [228.424896, 233.0], [230.534195, 252.0], [295.120209, 248.0], [476.957214, 291.0], [494.370392, 277.0], [536.115417, 274.0], [593.623779, 269.0], [663.084595, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 160.1092 Da; putative annotation: N/A; putative formula: C8H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E4_Bell_pepper:scan:1760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339532", "EXTRACTSCAN": "17993", "SCANS": "17993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-4940050000-12ad17e1022cd963f14a"}, "peaks": [[57.242401, 62.0], [59.013199, 117.0], [65.614502, 68.0], [68.994904, 128.0], [71.0131, 109.0], [73.029198, 57.0], [78.958603, 66.0], [80.290199, 75.0], [85.029602, 68.0], [99.791397, 68.0], [101.023399, 101.0], [112.985901, 109.0], [113.097702, 84.0], [115.621597, 73.0], [125.025703, 82.0], [159.007202, 588.0], [159.102295, 643.0], [232.689301, 74.0], [248.375305, 76.0], [284.302887, 78.0], [299.16571, 608.0], [461.211212, 159.0], [593.266602, 999.0], [628.703003, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 425.8165 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.873000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301332_JF_TARA_TREC_SPE_DOM_007_Z00_PPL_2_Neg:scan:168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339533", "EXTRACTSCAN": "17994", "SCANS": "17994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-8791000000-4e7086f5885a1c9635a2"}, "peaks": [[51.532101, 169.0], [52.464699, 175.0], [55.1003, 176.0], [59.013, 609.0], [71.013, 399.0], [79.931, 169.0], [85.0289, 253.0], [87.007698, 191.0], [89.023697, 538.0], [101.023499, 300.0], [112.984802, 614.0], [113.023399, 389.0], [119.034302, 451.0], [161.045303, 299.0], [179.056107, 387.0], [182.537094, 199.0], [200.103195, 198.0], [201.087006, 939.0], [220.043304, 999.0], [220.745605, 205.0], [221.066498, 274.0], [228.6978, 203.0], [257.052002, 195.0], [302.137207, 373.0], [545.176819, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 162.0538 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:6355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339534", "EXTRACTSCAN": "17995", "SCANS": "17995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cki-8941000000-e57b3c5360f09053dcf8"}, "peaks": [[55.019901, 171.0], [57.033298, 171.0], [59.010502, 999.0], [61.985802, 599.0], [62.106499, 171.0], [71.009201, 599.0], [81.029701, 171.0], [85.027397, 171.0], [89.019302, 799.0], [95.005501, 200.0], [101.022499, 400.0], [108.9851, 171.0], [109.985001, 171.0], [113.021301, 200.0], [116.061096, 200.0], [119.0308, 400.0], [119.835602, 171.0], [123.0009, 171.0], [126.011803, 171.0], [131.035095, 200.0], [136.041901, 171.0], [141.020798, 171.0], [146.992401, 171.0], [149.068298, 171.0], [159.023605, 171.0], [161.037903, 200.0], [167.004395, 171.0], [176.0224, 171.0], [179.052307, 200.0], [180.0466, 171.0], [189.961105, 171.0], [222.150497, 171.0], [234.283096, 171.0], [248.977402, 171.0], [257.184814, 171.0], [258.925415, 200.0], [278.176392, 171.0], [280.911499, 200.0], [281.250793, 400.0], [282.010315, 171.0], [282.74469, 171.0], [283.631592, 171.0], [313.014008, 171.0], [340.967896, 171.0], [341.172913, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 116.0103 Da; putative annotation: Malic acid; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_54_Col_FR_6h_5ul_ddms2:scan:1145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339535", "EXTRACTSCAN": "17996", "SCANS": "17996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07r0-9400000000-19d844817f576d66adf9"}, "peaks": [[51.818802, 104.0], [52.716999, 97.0], [55.017799, 114.0], [55.624901, 99.0], [56.632401, 97.0], [58.7621, 104.0], [59.012699, 733.0], [61.1576, 100.0], [61.987202, 391.0], [61.992401, 119.0], [63.715599, 120.0], [66.433502, 120.0], [69.033401, 166.0], [70.684998, 110.0], [71.012703, 999.0], [71.166496, 94.0], [72.991898, 450.0], [73.028198, 276.0], [75.007599, 444.0], [75.688499, 106.0], [83.012497, 270.0], [85.028297, 151.0], [87.0075, 531.0], [89.023102, 129.0], [99.0075, 609.0], [101.0233, 126.0], [107.152901, 97.0], [111.0075, 381.0], [112.986801, 166.0], [113.023102, 148.0], [115.002502, 845.0], [117.017998, 149.0], [127.002296, 157.0], [129.017899, 458.0], [142.997299, 348.0], [146.338303, 112.0], [149.965897, 99.0], [158.9496, 115.0], [174.003601, 121.0], [176.970901, 115.0], [189.721603, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 86.0366 Da; putative annotation: 3-HYDROXYBUTANOIC ACID; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:3998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339536", "EXTRACTSCAN": "17997", "SCANS": "17997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9770000000-52a9a3453be0a4befc89"}, "peaks": [[56.5723, 77.0], [57.756302, 84.0], [59.013199, 253.0], [61.1394, 86.0], [70.363998, 91.0], [71.013397, 181.0], [81.827003, 101.0], [85.029297, 143.0], [89.0242, 271.0], [93.648399, 82.0], [94.951897, 79.0], [94.955101, 104.0], [103.040001, 616.0], [112.985603, 155.0], [119.035301, 120.0], [135.031799, 113.0], [137.940796, 101.0], [179.034897, 163.0], [186.694595, 86.0], [205.947495, 105.0], [209.8116, 98.0], [223.025299, 104.0], [265.09259, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 262.0222 Da; putative annotation: N/A; putative formula: C11H6N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_16_HILICneg:scan:13963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339537", "EXTRACTSCAN": "17998", "SCANS": "17998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kv0-8904000000-798690a172638c63ef05"}, "peaks": [[42.136101, 201.0], [59.014301, 679.0], [71.014297, 295.0], [73.2537, 166.0], [89.025002, 721.0], [101.024803, 503.0], [116.277496, 170.0], [117.246399, 174.0], [118.970398, 284.0], [119.035202, 328.0], [143.035995, 218.0], [179.057602, 461.0], [383.119385, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 410.2299 Da; putative annotation: N/A; putative formula: C22H34O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:12210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339538", "EXTRACTSCAN": "17999", "SCANS": "17999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9830000000-ce22de9830b284164452"}, "peaks": [[53.336899, 65.0], [57.111698, 67.0], [57.822102, 78.0], [59.013, 513.0], [62.641998, 73.0], [68.762901, 81.0], [71.0131, 999.0], [73.028801, 271.0], [75.008003, 91.0], [80.964699, 109.0], [85.028999, 273.0], [89.024002, 921.0], [91.244003, 87.0], [99.008598, 87.0], [101.0242, 750.0], [103.4646, 95.0], [107.324203, 80.0], [112.649696, 75.0], [112.985497, 441.0], [113.0243, 430.0], [115.25, 72.0], [119.034897, 171.0], [119.297096, 107.0], [123.242599, 85.0], [125.000198, 78.0], [125.024399, 128.0], [131.035004, 134.0], [132.099594, 86.0], [137.0242, 145.0], [143.034698, 91.0], [149.045303, 116.0], [149.805893, 77.0], [159.102905, 105.0], [161.045593, 282.0], [231.553406, 89.0], [248.960495, 141.0], [249.149902, 473.0], [250.152893, 166.0], [250.388306, 89.0], [272.347687, 79.0], [273.910706, 99.0], [288.333496, 80.0], [290.20929, 81.0], [291.2836, 83.0], [370.302795, 102.0], [543.280823, 167.0], [544.282776, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 60.0213 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:1405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339539", "EXTRACTSCAN": "18000", "SCANS": "18000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8945000000-42968002895fd5bb1f23"}, "peaks": [[53.580502, 89.0], [57.876999, 103.0], [58.212799, 102.0], [59.013302, 412.0], [73.324699, 99.0], [74.286797, 89.0], [75.0084, 356.0], [81.674698, 100.0], [83.050003, 743.0], [99.045197, 143.0], [109.584602, 95.0], [124.143402, 92.0], [124.7621, 126.0], [125.097397, 188.0], [142.794601, 97.0], [149.061096, 433.0], [185.117294, 122.0], [189.092407, 999.0], [199.005997, 118.0], [208.672394, 116.0], [293.212891, 231.0], [295.135101, 401.0], [296.011902, 115.0], [297.244202, 213.0], [311.224609, 217.0], [355.155609, 236.0], [355.196686, 656.0], [355.251495, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of adrenaline - 40.0 eV (delta mass: 43.9904 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_AAM_S2_W1:scan:298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339540", "EXTRACTSCAN": "18001", "SCANS": "18001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1910000000-7569beacb8c1234e0888"}, "peaks": [[59.014599, 16.0], [61.988201, 246.0], [87.010002, 107.0], [94.063797, 20.0], [96.044601, 89.0], [107.037903, 122.0], [121.051498, 99.0], [121.063301, 27.0], [122.060303, 914.0], [123.030602, 31.0], [136.038101, 36.0], [138.054993, 291.0], [149.048798, 170.0], [164.071106, 999.0], [166.048096, 18.0], [182.076004, 84.0], [208.061798, 353.0], [226.069199, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339541", "EXTRACTSCAN": "18002", "SCANS": "18002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6930000000-34368da40b3b5943e1a9"}, "peaks": [[59.012798, 518.0], [71.012703, 708.0], [74.758904, 157.0], [78.481499, 147.0], [85.028603, 309.0], [87.007599, 749.0], [89.023399, 402.0], [90.932404, 299.0], [101.023201, 273.0], [103.002296, 443.0], [111.844704, 160.0], [113.023003, 388.0], [124.352699, 160.0], [127.345596, 162.0], [129.018097, 168.0], [144.368195, 156.0], [144.9655, 203.0], [147.0289, 999.0], [149.043503, 261.0], [156.016006, 169.0], [162.892197, 585.0], [188.656799, 156.0], [188.970795, 158.0], [222.669998, 257.0], [235.045593, 459.0], [235.080505, 817.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 678.2225 Da; putative annotation: N/A; putative formula: C49H31N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339542", "EXTRACTSCAN": "18003", "SCANS": "18003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-0d2fd3b19105de5bbd29"}, "peaks": [[59.012798, 439.0], [71.012703, 513.0], [73.028603, 340.0], [82.646599, 201.0], [89.023399, 537.0], [101.023201, 793.0], [113.023201, 813.0], [116.023598, 209.0], [119.033798, 268.0], [128.034393, 315.0], [131.0336, 264.0], [151.985397, 249.0], [161.045303, 999.0], [179.055298, 493.0], [192.702805, 208.0], [302.845703, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 176.0319 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:9077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339543", "EXTRACTSCAN": "18004", "SCANS": "18004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-3879000000-ab0d35be5c04c4203c27"}, "peaks": [[59.013, 202.0], [69.406998, 55.0], [69.904099, 56.0], [71.013, 133.0], [78.055199, 76.0], [83.049599, 111.0], [86.232697, 65.0], [89.023903, 138.0], [90.243202, 66.0], [91.913696, 143.0], [109.029404, 97.0], [112.985603, 83.0], [121.029198, 336.0], [121.861702, 65.0], [124.797401, 72.0], [125.024498, 128.0], [128.695694, 68.0], [149.0242, 168.0], [150.032104, 370.0], [151.003998, 81.0], [151.035004, 71.0], [151.040298, 79.0], [165.055603, 283.0], [169.014206, 254.0], [180.985306, 77.0], [187.076996, 66.0], [200.1577, 67.0], [201.055603, 387.0], [202.058807, 94.0], [216.718201, 70.0], [218.058502, 526.0], [225.113098, 220.0], [233.082199, 255.0], [234.085098, 99.0], [242.942093, 68.0], [244.780594, 75.0], [264.623901, 72.0], [299.990906, 146.0], [300.028015, 98.0], [300.999207, 212.0], [311.128998, 353.0], [322.98111, 181.0], [340.095215, 287.0], [341.099213, 114.0], [355.118591, 999.0], [356.122711, 178.0], [505.170105, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 364.2095 Da; putative annotation: N/A; putative formula: C17H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:9552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339544", "EXTRACTSCAN": "18005", "SCANS": "18005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l6s-3911100000-9aea9ea04589e0966f4d"}, "peaks": [[50.825699, 87.0], [59.013, 442.0], [70.724899, 91.0], [71.0131, 510.0], [73.028702, 191.0], [83.013298, 126.0], [85.0289, 237.0], [89.023804, 480.0], [91.912598, 271.0], [91.915199, 117.0], [97.110199, 104.0], [101.024101, 648.0], [112.750099, 102.0], [113.024498, 293.0], [118.558296, 91.0], [119.9058, 97.0], [123.008797, 136.0], [125.024399, 360.0], [130.230301, 113.0], [131.034897, 391.0], [131.092102, 101.0], [137.096802, 101.0], [143.095795, 98.0], [150.886093, 99.0], [151.003296, 145.0], [155.107498, 419.0], [161.045502, 167.0], [164.551498, 97.0], [169.013901, 999.0], [169.123703, 104.0], [174.955994, 662.0], [199.097305, 792.0], [206.678894, 96.0], [207.861496, 94.0], [219.596497, 113.0], [240.155304, 115.0], [241.108398, 224.0], [242.942993, 180.0], [247.924103, 137.0], [256.958313, 119.0], [269.837189, 105.0], [300.027405, 315.0], [301.0354, 332.0], [307.083099, 107.0], [315.015411, 185.0], [335.207886, 190.0], [447.061798, 102.0], [447.093414, 310.0], [467.248413, 352.0], [498.46109, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 102.0337 Da; putative annotation: N/A; putative formula: C5H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:2133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339545", "EXTRACTSCAN": "18006", "SCANS": "18006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9430000000-e4f923ac9dfa667c77f6"}, "peaks": [[36.964401, 214.0], [41.998798, 214.0], [44.996899, 214.0], [51.0205, 214.0], [57.032299, 214.0], [59.013699, 500.0], [61.983501, 214.0], [71.007698, 250.0], [72.990799, 500.0], [77.046204, 214.0], [84.015099, 214.0], [85.028, 999.0], [86.254501, 214.0], [87.007896, 214.0], [88.005699, 214.0], [95.014099, 250.0], [101.0242, 214.0], [111.051903, 214.0], [113.025803, 749.0], [117.032097, 214.0], [127.039001, 214.0], [139.037796, 214.0], [151.035095, 214.0], [156.992706, 214.0], [170.086502, 214.0], [192.985001, 214.0], [205.088104, 214.0], [214.909805, 214.0], [217.053696, 250.0], [222.996796, 214.0], [232.993195, 214.0], [240.906296, 214.0], [241.109207, 214.0], [258.919189, 250.0], [277.171906, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 874.2785 Da; putative annotation: N/A; putative formula: C42H50N8O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1035.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339546", "EXTRACTSCAN": "18007", "SCANS": "18007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h7r-3911000000-56e4513e318a48418215"}, "peaks": [[73.028099, 82.0], [83.012199, 31.0], [85.028, 138.0], [87.007401, 121.0], [89.023003, 999.0], [91.796097, 19.0], [91.802399, 24.0], [95.012199, 56.0], [97.028, 75.0], [99.0075, 60.0], [101.023003, 852.0], [111.007103, 16.0], [113.023003, 597.0], [113.031097, 22.0], [115.038597, 17.0], [119.0336, 495.0], [125.023102, 254.0], [131.033707, 129.0], [139.038696, 18.0], [141.017593, 20.0], [143.033707, 200.0], [149.044495, 59.0], [161.044403, 367.0], [167.033401, 23.0], [179.032303, 13.0], [179.054993, 945.0], [180.058502, 21.0], [185.044601, 25.0], [203.055893, 13.0], [221.065994, 712.0], [245.066406, 26.0], [249.061401, 27.0], [263.077301, 91.0], [281.087402, 35.0], [305.085999, 21.0], [323.09729, 84.0], [341.107697, 80.0], [365.109711, 27.0], [383.119202, 602.0], [407.118988, 18.0], [443.139404, 21.0], [485.150391, 30.0], [503.165192, 17.0], [545.172119, 290.0], [546.173401, 13.0], [665.207214, 18.0], [707.223816, 119.0], [869.270813, 24.0], [919.624329, 14.0], [989.308594, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 252.0999 Da; putative annotation: N/A; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:8384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339547", "EXTRACTSCAN": "18008", "SCANS": "18008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9611000000-8412a135997c792f6a57"}, "peaks": [[50.7785, 69.0], [51.465401, 75.0], [57.215, 78.0], [57.457001, 77.0], [59.013, 477.0], [63.500801, 71.0], [63.577301, 72.0], [71.0131, 464.0], [74.115898, 82.0], [74.442001, 72.0], [76.027802, 73.0], [85.028999, 107.0], [89.023903, 999.0], [91.913696, 170.0], [93.9011, 89.0], [99.744904, 80.0], [100.163696, 89.0], [101.362701, 89.0], [104.373596, 84.0], [112.985703, 143.0], [125.024101, 227.0], [137.025101, 94.0], [139.113205, 88.0], [142.204193, 98.0], [149.045395, 285.0], [149.995499, 136.0], [152.071594, 135.0], [165.055603, 217.0], [168.006195, 124.0], [169.014297, 280.0], [191.071396, 105.0], [206.046005, 127.0], [217.087097, 165.0], [243.793793, 86.0], [261.004211, 103.0], [279.630096, 89.0], [288.809692, 83.0], [315.050598, 106.0], [339.123505, 140.0], [357.135193, 137.0], [374.81781, 100.0], [401.015015, 179.0], [401.109192, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 214.6908 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.778000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_OSTEO_d5_MS3ITfinal_neg_5:scan:19", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339548", "EXTRACTSCAN": "18009", "SCANS": "18009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1294000000-6396908636effc76813a"}, "peaks": [[65.009003, 79.0], [70.992401, 84.0], [73.387802, 93.0], [107.494904, 92.0], [127.154999, 97.0], [154.929199, 93.0], [173.413895, 96.0], [202.078796, 999.0], [205.851303, 86.0], [291.449707, 86.0], [328.7966, 89.0], [344.793915, 198.0], [370.77359, 119.0], [372.795288, 100.0], [372.872711, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 154.0208 Da; putative annotation: N/A; putative formula: C14H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:2988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339549", "EXTRACTSCAN": "18010", "SCANS": "18010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7908000000-999efcb57a6dd3ae1d3f"}, "peaks": [[59.0131, 140.0], [64.8479, 50.0], [64.973099, 55.0], [65.646797, 51.0], [71.013298, 196.0], [72.228798, 51.0], [83.013298, 49.0], [85.029099, 191.0], [89.0242, 264.0], [101.0243, 143.0], [113.024399, 91.0], [115.563301, 64.0], [119.034599, 98.0], [127.0765, 155.0], [131.118195, 58.0], [150.056793, 70.0], [163.102097, 68.0], [171.065796, 203.0], [179.055695, 340.0], [313.688812, 61.0], [315.11911, 65.0], [326.285889, 58.0], [333.076385, 999.0], [333.157013, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 59.0083 Da; putative annotation: N/A; putative formula: HN3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_14:scan:6018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339550", "EXTRACTSCAN": "18011", "SCANS": "18011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-3970000000-24bdc2f78221c31c1b11"}, "peaks": [[57.033501, 11.0], [59.0126, 13.0], [71.012703, 19.0], [72.991997, 200.0], [75.007698, 62.0], [81.033501, 90.0], [82.036697, 12.0], [85.028397, 140.0], [87.007698, 45.0], [89.023399, 12.0], [97.028297, 12.0], [99.007599, 148.0], [99.044098, 11.0], [100.011002, 11.0], [101.0233, 11.0], [109.015999, 21.0], [111.0075, 13.0], [113.0233, 71.0], [117.018204, 62.0], [125.0233, 631.0], [125.045601, 12.0], [126.026703, 87.0], [129.018204, 547.0], [130.021606, 56.0], [131.033798, 15.0], [143.033798, 103.0], [144.037292, 12.0], [147.028793, 367.0], [148.032104, 49.0], [161.044693, 30.0], [169.013306, 23.0], [205.0345, 417.0], [206.037994, 72.0], [223.045105, 999.0], [223.0979, 17.0], [224.048599, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 161.0257 Da; putative annotation: N/A; putative formula: C4H7N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339551", "EXTRACTSCAN": "18012", "SCANS": "18012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03km-4900000000-01c7b0242bd758e60380"}, "peaks": [[56.8111, 79.0], [57.761002, 87.0], [59.0131, 276.0], [71.013298, 332.0], [72.992401, 193.0], [73.0289, 167.0], [80.964897, 216.0], [82.960403, 85.0], [85.028999, 93.0], [86.426903, 79.0], [89.0242, 270.0], [91.9142, 104.0], [92.255096, 87.0], [93.034302, 104.0], [99.0084, 862.0], [101.024101, 447.0], [105.803299, 99.0], [111.008797, 117.0], [111.045197, 162.0], [112.443199, 96.0], [113.024597, 257.0], [115.000198, 81.0], [119.0355, 106.0], [128.035797, 113.0], [131.035004, 184.0], [135.029694, 415.0], [141.963303, 78.0], [143.046402, 197.0], [146.2677, 97.0], [151.492401, 81.0], [157.014404, 81.0], [161.008896, 999.0], [162.012802, 170.0], [163.024994, 238.0], [173.045395, 498.0], [174.048706, 139.0], [175.024796, 264.0], [179.046204, 143.0], [179.056396, 81.0], [184.881302, 78.0], [191.056, 593.0], [193.036407, 103.0], [210.088699, 130.0], [210.716599, 84.0], [217.449997, 93.0], [225.019104, 261.0], [305.105988, 80.0], [310.013092, 90.0], [322.357605, 97.0], [354.062805, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 21.9832 Da; putative annotation: N/A; putative formula: C2H-2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "132.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048154TP36_2Philic_P3A11_01_14249:scan:2860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339552", "EXTRACTSCAN": "18013", "SCANS": "18013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9100000000-914bb7237dd9b48ba234"}, "peaks": [[16.5128, 36.0], [17.326099, 32.0], [17.7005, 32.0], [18.5285, 32.0], [18.859301, 32.0], [19.7952, 36.0], [24.8934, 32.0], [37.422901, 36.0], [40.018902, 239.0], [40.953201, 36.0], [41.002701, 203.0], [41.9981, 999.0], [42.363998, 93.0], [44.956799, 32.0], [45.719799, 32.0], [45.975601, 32.0], [46.0924, 32.0], [46.867199, 36.0], [47.297699, 32.0], [47.825298, 32.0], [48.3041, 36.0], [48.443699, 32.0], [48.808498, 32.0], [50.869202, 32.0], [50.936901, 32.0], [51.6455, 36.0], [52.174999, 32.0], [52.624599, 32.0], [64.006897, 257.0], [64.290497, 64.0], [66.018997, 153.0], [66.453796, 36.0], [71.369904, 39.0], [74.653297, 39.0], [75.009003, 136.0], [89.013901, 200.0], [89.170998, 132.0], [90.009598, 96.0], [91.444504, 36.0], [92.025497, 239.0], [93.010399, 243.0], [93.469498, 64.0], [97.277802, 36.0], [101.264801, 36.0], [102.012398, 385.0], [102.398003, 43.0], [105.726303, 121.0], [112.930603, 46.0], [117.725098, 36.0], [127.593597, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 31.0131 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0111_1:scan:670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339553", "EXTRACTSCAN": "18014", "SCANS": "18014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9600000000-b0776be3d3b40b73d007"}, "peaks": [[60.974098, 24.0], [68.012802, 22.0], [71.012604, 14.0], [72.974098, 999.0], [72.985497, 12.0], [73.973602, 18.0], [73.977402, 48.0], [74.969803, 68.0], [85.028198, 10.0], [98.023499, 66.0], [99.985001, 66.0], [111.0075, 41.0], [114.984703, 10.0], [130.065002, 13.0], [141.995697, 630.0], [142.999207, 95.0], [143.991501, 54.0], [144.044006, 18.0], [172.0065, 79.0], [172.039505, 18.0], [173.009796, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 258.1542 Da; putative annotation: N/A; putative formula: C17H23P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E3_RE3_01_3173:scan:251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339554", "EXTRACTSCAN": "18015", "SCANS": "18015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-dd7a6dcd323911f3a101"}, "peaks": [[151.353897, 33.0], [185.120804, 42.0], [186.121201, 42.0], [196.139099, 55.0], [211.141907, 66.0], [213.148895, 344.0], [214.153503, 45.0], [215.154205, 40.0], [215.173294, 41.0], [257.080292, 28.0], [257.139191, 999.0], [258.143005, 113.0], [259.157501, 99.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 743.5602 Da; putative annotation: N/A; putative formula: C47H73N3O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "912.611000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC12:scan:23384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339555", "EXTRACTSCAN": "18016", "SCANS": "18016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0000000090-562e44949ab085b5491e"}, "peaks": [[151.038193, 771.0], [706.696411, 474.0], [866.593201, 297.0], [866.593201, 356.0], [866.597778, 432.0], [866.597778, 539.0], [866.597778, 712.0], [866.602478, 999.0], [866.705383, 124.0], [866.733521, 871.0], [867.585022, 467.0], [867.594421, 422.0], [867.598999, 449.0], [867.603699, 463.0], [868.465027, 449.0], [868.60083, 346.0], [868.75531, 449.0], [869.116028, 574.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 115.0726 Da; putative annotation: N/A; putative formula: H5N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:7907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339556", "EXTRACTSCAN": "18017", "SCANS": "18017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-4ce90da4127d17cc1420"}, "peaks": [[81.023399, 116.0], [109.016899, 522.0], [110.0233, 643.0], [111.0308, 204.0], [181.102997, 999.0], [181.118103, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ETHANOL (delta mass: 71.9845 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:6404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339557", "EXTRACTSCAN": "18018", "SCANS": "18018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-1df6c2e591e0e7ca25c6"}, "peaks": [[92.024597, 210.0], [116.054298, 236.0], [128.048996, 248.0], [130.063202, 999.0], [140.052505, 389.0], [142.067093, 979.0], [158.061203, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 250.1947 Da; putative annotation: N/A; putative formula: C2H18N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339558", "EXTRACTSCAN": "18019", "SCANS": "18019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-4923110000-69d5a26a286bfe9c8be8"}, "peaks": [[55.2812, 189.0], [59.013, 647.0], [68.585602, 219.0], [71.013, 516.0], [78.673203, 229.0], [87.007896, 292.0], [89.023499, 579.0], [101.023804, 999.0], [101.059898, 508.0], [113.024002, 360.0], [115.075798, 549.0], [116.162498, 230.0], [126.988098, 336.0], [128.735199, 237.0], [143.034698, 248.0], [144.6194, 191.0], [147.379105, 215.0], [161.045197, 410.0], [163.060806, 235.0], [164.1707, 230.0], [195.014801, 426.0], [201.562607, 217.0], [202.055893, 246.0], [216.295197, 233.0], [243.036804, 535.0], [303.49469, 395.0], [303.512787, 590.0], [323.098389, 270.0], [341.109711, 588.0], [399.238586, 435.0], [419.549103, 242.0], [425.165802, 282.0], [439.183685, 336.0], [505.002106, 272.0], [545.298584, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 249.1434 Da; putative annotation: N/A; putative formula: C8H19N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_E_2_NEG_C18:scan:13203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339559", "EXTRACTSCAN": "18020", "SCANS": "18020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2190001000-872f293ca4c707a5e29f"}, "peaks": [[50.329201, 67.0], [58.717999, 71.0], [69.075401, 73.0], [70.324501, 69.0], [96.959801, 321.0], [178.285995, 252.0], [215.948395, 69.0], [265.14859, 999.0], [266.1521, 744.0], [279.483887, 75.0], [308.919006, 77.0], [616.264404, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 286.1202 Da; putative annotation: N/A; putative formula: C17H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339560", "EXTRACTSCAN": "18021", "SCANS": "18021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-9460200000-64bf1cb96ff23d6bd1bc"}, "peaks": [[57.033199, 96.0], [59.012402, 633.0], [59.8591, 59.0], [63.345901, 53.0], [71.012299, 443.0], [75.007202, 439.0], [82.335899, 69.0], [85.027901, 909.0], [87.007301, 251.0], [89.022903, 161.0], [91.791298, 78.0], [95.012398, 247.0], [99.007301, 358.0], [102.680099, 72.0], [113.022797, 847.0], [115.001801, 97.0], [117.018097, 211.0], [122.983002, 86.0], [142.679794, 65.0], [149.059494, 355.0], [175.023895, 165.0], [218.988297, 159.0], [238.995804, 175.0], [239.764297, 73.0], [240.304398, 70.0], [241.123001, 999.0], [267.102814, 279.0], [283.122711, 74.0], [285.113495, 854.0], [285.171387, 140.0], [303.115601, 67.0], [415.128906, 68.0], [441.112091, 95.0], [461.143707, 864.0], [461.199707, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 312.0475 Da; putative annotation: N/A; putative formula: C18H8N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:9215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339561", "EXTRACTSCAN": "18022", "SCANS": "18022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6924020000-14dd296af44dca356ff6"}, "peaks": [[55.053699, 154.0], [58.153801, 138.0], [59.0131, 166.0], [59.245998, 142.0], [61.384701, 164.0], [65.086197, 168.0], [69.065399, 151.0], [69.915001, 168.0], [71.350304, 151.0], [75.653999, 191.0], [84.045403, 169.0], [85.439499, 149.0], [89.024101, 293.0], [89.410797, 166.0], [93.551399, 171.0], [112.985497, 369.0], [116.926903, 200.0], [121.029297, 262.0], [128.527893, 173.0], [136.753204, 160.0], [149.060501, 159.0], [164.563004, 179.0], [165.055695, 423.0], [166.262695, 192.0], [169.014206, 305.0], [179.070999, 999.0], [193.576599, 177.0], [205.088104, 178.0], [213.055893, 211.0], [229.955307, 184.0], [245.748993, 194.0], [246.443298, 165.0], [277.740204, 193.0], [300.998688, 298.0], [325.107513, 321.0], [327.124207, 546.0], [328.3078, 198.0], [329.140503, 414.0], [357.639313, 195.0], [500.434113, 228.0], [504.775208, 190.0], [519.714111, 200.0], [593.706116, 175.0], [597.794983, 180.0], [617.567078, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 249.0863 Da; putative annotation: N/A; putative formula: C10H11N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339562", "EXTRACTSCAN": "18023", "SCANS": "18023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy3-3900000000-72a01386db05b0ad810e"}, "peaks": [[54.942799, 19.0], [59.012299, 123.0], [71.012398, 209.0], [73.028, 27.0], [75.007004, 31.0], [79.910301, 18.0], [80.963799, 43.0], [83.012497, 81.0], [85.028099, 47.0], [87.545403, 24.0], [89.023102, 565.0], [89.076599, 20.0], [92.661003, 29.0], [93.5625, 20.0], [97.823196, 23.0], [99.007599, 33.0], [100.039497, 26.0], [101.023102, 999.0], [101.424896, 24.0], [101.903099, 23.0], [105.284302, 20.0], [113.023399, 135.0], [116.070602, 358.0], [119.033699, 144.0], [129.018707, 28.0], [131.033997, 392.0], [142.050095, 107.0], [144.065796, 23.0], [149.044403, 293.0], [191.055695, 627.0], [202.071701, 84.0], [233.067398, 52.0], [352.125305, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 73.9896 Da; putative annotation: N/A; putative formula: C4H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_008:scan:1421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339563", "EXTRACTSCAN": "18024", "SCANS": "18024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9310000000-f1ac9572f533ad1be812"}, "peaks": [[57.0341, 385.0], [59.012798, 786.0], [71.013, 468.0], [72.991898, 999.0], [75.007599, 385.0], [85.028503, 569.0], [87.007599, 547.0], [97.028603, 291.0], [99.006798, 270.0], [107.050301, 310.0], [113.023697, 325.0], [116.928001, 275.0], [127.039902, 267.0], [135.080093, 312.0], [165.263107, 304.0], [166.397797, 246.0], [203.105499, 551.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 892.4596 Da; putative annotation: N/A; putative formula: C47H60N10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1071.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339564", "EXTRACTSCAN": "18025", "SCANS": "18025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-7900000150-7e0c3da524fa9cc2516f"}, "peaks": [[83.012604, 24.0], [85.028397, 118.0], [87.0075, 17.0], [89.023399, 483.0], [89.0299, 17.0], [95.012703, 60.0], [97.028503, 33.0], [97.053101, 43.0], [99.007797, 12.0], [101.023399, 311.0], [113.023399, 442.0], [115.059502, 10.0], [119.034203, 106.0], [125.023399, 39.0], [131.034195, 63.0], [142.026199, 48.0], [143.034302, 114.0], [149.0448, 47.0], [155.0345, 13.0], [161.044907, 290.0], [179.055298, 88.0], [223.022003, 19.0], [223.044907, 14.0], [323.096893, 12.0], [417.335602, 11.0], [513.361511, 51.0], [579.389221, 21.0], [693.419983, 22.0], [711.434204, 145.0], [723.428528, 47.0], [741.442993, 25.0], [873.486328, 999.0], [1035.540649, 305.0], [1049.583496, 11.0], [1071.512329, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 874.4894 Da; putative annotation: N/A; putative formula: C53H62N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1035.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339565", "EXTRACTSCAN": "18026", "SCANS": "18026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-5900000120-90384b5e643813b04dce"}, "peaks": [[72.992203, 27.0], [73.028297, 45.0], [83.012604, 60.0], [85.028503, 278.0], [87.007698, 57.0], [88.055, 23.0], [89.023399, 999.0], [89.0298, 40.0], [91.817596, 24.0], [95.012802, 152.0], [97.028198, 92.0], [97.053398, 34.0], [99.0075, 43.0], [99.792801, 26.0], [101.023399, 731.0], [113.023399, 882.0], [113.032402, 46.0], [119.034203, 170.0], [125.023499, 80.0], [131.033905, 88.0], [142.026199, 91.0], [143.033798, 226.0], [149.044495, 100.0], [149.5923, 26.0], [161.030807, 33.0], [161.044998, 478.0], [161.059296, 16.0], [161.357498, 22.0], [179.055298, 124.0], [222.903793, 86.0], [240.370697, 24.0], [267.577789, 30.0], [336.354004, 23.0], [358.732788, 29.0], [417.337494, 35.0], [513.358826, 120.0], [579.391602, 43.0], [693.424072, 32.0], [711.433289, 270.0], [723.432312, 66.0], [741.441772, 44.0], [873.487183, 947.0], [1035.531982, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 884.5075 Da; putative annotation: N/A; putative formula: C53H72O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1063.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339566", "EXTRACTSCAN": "18027", "SCANS": "18027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-5900000103-54c4f1baecd678eb392a"}, "peaks": [[79.057404, 42.0], [85.028397, 287.0], [87.007301, 54.0], [89.023399, 999.0], [95.012802, 154.0], [97.028297, 84.0], [97.792, 51.0], [101.0233, 602.0], [102.667999, 41.0], [113.023499, 758.0], [113.742996, 41.0], [119.033997, 182.0], [125.023399, 78.0], [131.034302, 101.0], [142.026596, 86.0], [143.034393, 197.0], [149.044998, 111.0], [161.044495, 406.0], [179.055405, 115.0], [219.7146, 87.0], [219.740799, 141.0], [303.135498, 48.0], [445.36261, 42.0], [541.390076, 86.0], [611.486084, 39.0], [655.631714, 45.0], [739.467896, 229.0], [751.460083, 54.0], [769.471375, 81.0], [901.517212, 986.0], [1063.553955, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 264.0842 Da; putative annotation: N/A; putative formula: C10H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_H9:scan:1116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339567", "EXTRACTSCAN": "18028", "SCANS": "18028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3590301100-35accf33e3e0a3e41f87"}, "peaks": [[59.013302, 335.0], [99.445801, 264.0], [101.0242, 366.0], [125.025703, 235.0], [158.343597, 293.0], [188.136093, 227.0], [247.890701, 234.0], [252.941803, 244.0], [283.510315, 223.0], [299.165588, 999.0], [461.217987, 315.0], [481.761993, 284.0], [619.328613, 326.0], [725.297974, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 45.9984 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3D_neg:scan:2374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339568", "EXTRACTSCAN": "18029", "SCANS": "18029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0159000000-586e0bd92b78c64be50e"}, "peaks": [[59.012798, 24.0], [99.080597, 29.0], [111.0802, 23.0], [112.9842, 40.0], [113.0961, 53.0], [129.091095, 38.0], [130.992004, 20.0], [141.090897, 21.0], [143.106705, 22.0], [157.085495, 22.0], [161.096603, 22.0], [175.074997, 31.0], [181.121902, 20.0], [187.096405, 53.0], [199.133606, 50.0], [211.134201, 49.0], [216.988998, 19.0], [221.064804, 33.0], [227.144608, 19.0], [244.984299, 31.0], [252.1521, 27.0], [255.175003, 59.0], [257.191193, 114.0], [258.194214, 23.0], [267.142609, 22.0], [267.1745, 118.0], [268.179413, 26.0], [268.984406, 23.0], [269.19101, 36.0], [283.17041, 648.0], [284.173401, 136.0], [285.149811, 27.0], [285.185394, 181.0], [286.188599, 28.0], [287.165192, 28.0], [287.200012, 26.0], [288.992615, 21.0], [290.987305, 45.0], [301.181, 222.0], [302.185486, 36.0], [310.988495, 23.0], [311.165405, 463.0], [311.223694, 68.0], [312.167908, 133.0], [312.226715, 23.0], [313.179688, 41.0], [328.988586, 33.0], [329.138885, 37.0], [329.17691, 535.0], [329.233887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 202.0835 Da; putative annotation: N/A; putative formula: C9H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339569", "EXTRACTSCAN": "18030", "SCANS": "18030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9331000000-0ed0bbc3a7734f3797d1"}, "peaks": [[57.0331, 814.0], [59.012402, 999.0], [59.076199, 93.0], [63.359402, 109.0], [71.012299, 228.0], [85.028, 105.0], [89.0224, 122.0], [89.678101, 116.0], [97.209702, 100.0], [99.043701, 892.0], [101.022903, 384.0], [113.022903, 150.0], [125.023003, 433.0], [147.0569, 125.0], [153.016907, 172.0], [161.044403, 233.0], [201.076599, 486.0], [219.122894, 211.0], [237.097794, 445.0], [258.176788, 124.0], [279.107697, 166.0], [381.12619, 238.0], [381.172913, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 194.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S063:scan:5327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339570", "EXTRACTSCAN": "18031", "SCANS": "18031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gi-0923000000-c65c940c0f8c5c5cb62a"}, "peaks": [[108.042397, 111.0], [119.048103, 115.0], [119.054298, 233.0], [121.027, 999.0], [122.034798, 117.0], [152.045807, 326.0], [168.087601, 138.0], [175.020004, 235.0], [181.052994, 309.0], [243.063995, 111.0], [283.088196, 239.0], [289.100494, 242.0], [325.081909, 381.0], [327.014191, 129.0], [328.062988, 193.0], [331.076111, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 152.053 Da; putative annotation: N/A; putative formula: C6H8N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_GG6_01_8342:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339571", "EXTRACTSCAN": "18032", "SCANS": "18032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901000000-2016eaf90d9c2d27a5fd"}, "peaks": [[73.031998, 22.0], [85.030502, 14.0], [93.034599, 18.0], [95.680901, 19.0], [101.0261, 67.0], [113.026299, 25.0], [119.0355, 44.0], [119.083801, 12.0], [125.022903, 33.0], [137.023102, 20.0], [143.037003, 28.0], [143.0569, 15.0], [155.034805, 76.0], [160.0168, 17.0], [161.024902, 413.0], [167.038101, 12.0], [172.569397, 12.0], [173.045898, 999.0], [173.079102, 19.0], [177.059204, 16.0], [179.057205, 139.0], [180.060699, 11.0], [185.129196, 10.0], [189.097504, 11.0], [221.069901, 82.0], [237.480103, 12.0], [239.179398, 44.0], [250.102905, 31.0], [275.035889, 16.0], [283.170898, 24.0], [323.098694, 205.0], [327.161804, 82.0], [335.066711, 13.0], [383.092194, 13.0], [439.217499, 11.0], [485.133911, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 312.1214 Da; putative annotation: N/A; putative formula: C18H21N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339572", "EXTRACTSCAN": "18033", "SCANS": "18033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-960cc8f24828bbc95cae"}, "peaks": [[59.013199, 250.0], [71.0131, 246.0], [73.029198, 46.0], [75.008301, 10.0], [81.034302, 15.0], [83.013496, 19.0], [85.028801, 32.0], [87.008202, 11.0], [89.0242, 471.0], [99.008499, 72.0], [101.024399, 206.0], [112.985802, 15.0], [113.024696, 69.0], [119.034897, 42.0], [123.045799, 181.0], [125.0242, 49.0], [131.035095, 139.0], [131.070801, 59.0], [143.035095, 13.0], [149.0448, 269.0], [161.024994, 12.0], [161.045898, 20.0], [163.039993, 11.0], [165.093002, 15.0], [167.0354, 999.0], [179.055298, 20.0], [181.051498, 29.0], [191.035797, 208.0], [191.055801, 57.0], [209.046799, 78.0], [251.077606, 12.0], [415.161102, 118.0], [461.127197, 115.0], [461.191895, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 926.2526 Da; putative annotation: N/A; putative formula: C45H55N2O9PS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1087.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:54:scan:416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339573", "EXTRACTSCAN": "18034", "SCANS": "18034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h4k-9511000000-69cec1e9db3975b07254"}, "peaks": [[71.014, 473.0], [73.0298, 57.0], [78.959503, 753.0], [81.319298, 39.0], [83.014603, 58.0], [85.030197, 80.0], [89.025101, 399.0], [96.970497, 999.0], [97.030098, 45.0], [101.025497, 538.0], [105.411102, 38.0], [113.025703, 275.0], [119.035797, 179.0], [125.025101, 82.0], [143.034897, 46.0], [161.044601, 302.0], [161.149597, 38.0], [179.054504, 180.0], [221.065903, 340.0], [323.098389, 42.0], [333.513214, 40.0], [341.105103, 48.0], [349.794586, 43.0], [383.120392, 176.0], [394.210693, 53.0], [425.972992, 46.0], [553.16687, 43.0], [648.947998, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 472.3582 Da; putative annotation: N/A; putative formula: C27H52O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097000_n:scan:1867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339574", "EXTRACTSCAN": "18035", "SCANS": "18035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vr-9752000000-2d0aaa13113b2314fa7d"}, "peaks": [[50.046398, 107.0], [59.012299, 943.0], [71.0121, 599.0], [78.9571, 140.0], [89.023003, 803.0], [91.582001, 123.0], [96.958603, 155.0], [101.023003, 374.0], [105.175003, 148.0], [112.984299, 789.0], [113.022903, 183.0], [119.0336, 382.0], [132.022797, 132.0], [179.055298, 277.0], [224.614395, 162.0], [227.885803, 146.0], [262.339691, 156.0], [265.148193, 999.0], [266.151398, 151.0], [311.061188, 140.0], [311.220886, 171.0], [325.237915, 212.0], [351.473511, 137.0], [631.866028, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 263.153 Da; putative annotation: N/A; putative formula: C16H17N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339575", "EXTRACTSCAN": "18036", "SCANS": "18036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9260200000-30fc7adb3faa5f5ee78a"}, "peaks": [[52.012001, 28.0], [57.033199, 34.0], [58.0284, 92.0], [59.012501, 222.0], [69.433098, 26.0], [71.012398, 120.0], [72.345703, 27.0], [75.007202, 111.0], [85.027901, 247.0], [87.007202, 86.0], [89.023003, 59.0], [93.033096, 140.0], [95.012497, 90.0], [99.007301, 108.0], [113.023102, 286.0], [115.002403, 43.0], [117.0186, 63.0], [129.017899, 62.0], [262.144714, 999.0], [351.493103, 34.0], [438.177612, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 307.8249 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.881000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098373_n:scan:105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339576", "EXTRACTSCAN": "18037", "SCANS": "18037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir1-9830000000-3d9f799f9a778023ebe6"}, "peaks": [[52.247398, 89.0], [55.493698, 91.0], [59.012299, 335.0], [61.986801, 130.0], [64.452202, 72.0], [71.012199, 401.0], [72.991501, 381.0], [73.028099, 560.0], [75.007202, 229.0], [81.752403, 85.0], [82.198898, 80.0], [83.012299, 184.0], [85.028099, 157.0], [89.022903, 470.0], [93.378098, 107.0], [96.958603, 422.0], [101.023102, 808.0], [106.9217, 105.0], [111.007797, 95.0], [112.983704, 125.0], [113.0233, 379.0], [119.033203, 172.0], [124.355301, 94.0], [129.018402, 151.0], [145.012894, 913.0], [145.060394, 160.0], [159.028397, 125.0], [161.044998, 215.0], [176.375504, 103.0], [179.055206, 173.0], [212.895798, 123.0], [218.787796, 115.0], [248.901398, 224.0], [260.872986, 999.0], [276.847992, 115.0], [306.345703, 105.0], [318.832306, 188.0], [402.804901, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 144.0425 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339577", "EXTRACTSCAN": "18038", "SCANS": "18038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7912000000-0ca00da24709b2ff9036"}, "peaks": [[58.289001, 62.0], [59.012199, 334.0], [63.4179, 59.0], [71.012299, 432.0], [71.638199, 68.0], [72.475899, 62.0], [72.991501, 133.0], [73.028099, 162.0], [75.007301, 84.0], [80.963799, 90.0], [81.033096, 84.0], [83.012299, 86.0], [85.028, 258.0], [87.007103, 357.0], [89.022598, 354.0], [97.028, 163.0], [99.007103, 111.0], [99.043602, 100.0], [101.0224, 354.0], [111.0438, 125.0], [113.023003, 369.0], [119.033699, 132.0], [125.023102, 219.0], [127.038902, 101.0], [127.869003, 74.0], [129.0177, 113.0], [130.981796, 97.0], [134.632095, 64.0], [137.022095, 85.0], [139.039505, 88.0], [143.0336, 553.0], [144.871796, 99.0], [155.034393, 120.0], [156.997894, 73.0], [158.976807, 100.0], [161.044403, 296.0], [174.965393, 129.0], [179.055603, 107.0], [185.045593, 113.0], [197.045197, 115.0], [197.091507, 105.0], [237.038498, 73.0], [250.954102, 91.0], [256.737396, 64.0], [276.940002, 88.0], [278.950012, 105.0], [286.586395, 78.0], [304.316315, 91.0], [304.925507, 107.0], [305.088013, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 156.0424 Da; putative annotation: (-)-Shikimic acid - 30.0 eV; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:1358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339578", "EXTRACTSCAN": "18039", "SCANS": "18039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-6910000000-750e210e520e9098acae"}, "peaks": [[50.481098, 43.0], [52.3396, 44.0], [56.709202, 58.0], [56.736, 46.0], [57.471401, 51.0], [58.001701, 57.0], [59.013302, 332.0], [63.0737, 55.0], [63.709599, 54.0], [66.738098, 62.0], [69.2034, 62.0], [69.305603, 53.0], [71.013397, 147.0], [85.731201, 59.0], [89.024101, 284.0], [93.034302, 383.0], [101.024399, 192.0], [101.028, 62.0], [111.045197, 98.0], [117.0196, 78.0], [119.035004, 101.0], [125.620499, 71.0], [127.945198, 70.0], [128.035202, 115.0], [137.024307, 999.0], [146.286606, 58.0], [149.053604, 76.0], [155.034897, 392.0], [164.078903, 62.0], [223.339401, 68.0], [225.636795, 75.0], [226.084106, 62.0], [254.712006, 58.0], [285.158203, 80.0], [285.581604, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 146.0578 Da; putative annotation: FUCOSE; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:19_Lab_33_M_Neg_MS2_3_28_07_2021:scan:63", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339579", "EXTRACTSCAN": "18040", "SCANS": "18040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9854000000-219e28de92f944afd103"}, "peaks": [[57.034599, 222.0], [57.0369, 222.0], [59.0135, 555.0], [71.0121, 222.0], [71.013, 222.0], [72.992302, 333.0], [72.994102, 333.0], [80.965698, 222.0], [85.028801, 444.0], [85.031601, 222.0], [85.033501, 222.0], [87.008598, 333.0], [89.025703, 333.0], [96.960899, 333.0], [99.045898, 222.0], [110.977402, 333.0], [110.980598, 111.0], [112.060303, 111.0], [112.663902, 111.0], [113.018303, 111.0], [113.0205, 111.0], [113.022697, 999.0], [113.027, 333.0], [113.028099, 333.0], [113.033501, 111.0], [115.535896, 111.0], [115.547997, 111.0], [117.016998, 111.0], [117.0214, 111.0], [117.022499, 111.0], [129.018097, 222.0], [175.0233, 222.0], [193.031204, 222.0], [193.035507, 333.0], [219.050507, 222.0], [235.043304, 333.0], [235.049606, 444.0], [243.100601, 222.0], [261.05661, 555.0], [261.061615, 555.0], [261.064789, 222.0], [281.089294, 333.0], [321.073608, 222.0], [339.0336, 222.0], [339.082397, 222.0], [339.086212, 222.0], [339.089905, 777.0], [339.099304, 333.0], [339.103088, 222.0], [339.118103, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 80.0834 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_10:scan:1279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339580", "EXTRACTSCAN": "18041", "SCANS": "18041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0090000000-ef35afe7a367ad9e3574"}, "peaks": [[79.9562, 48.0], [80.963799, 15.0], [96.9589, 23.0], [123.080002, 30.0], [125.096001, 13.0], [147.080399, 12.0], [149.059692, 13.0], [151.038895, 34.0], [163.075394, 13.0], [165.090805, 35.0], [171.101898, 29.0], [191.070297, 94.0], [194.912399, 18.0], [204.988098, 13.0], [207.065903, 12.0], [209.080994, 738.0], [209.154404, 38.0], [210.084106, 61.0], [225.076401, 28.0], [227.1642, 84.0], [228.987396, 26.0], [241.081802, 26.0], [242.085297, 104.0], [243.087204, 71.0], [245.174606, 31.0], [248.995193, 14.0], [253.143997, 14.0], [271.154297, 88.0], [289.0383, 999.0], [289.164795, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 80.1097 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_2:scan:4286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339581", "EXTRACTSCAN": "18042", "SCANS": "18042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7940000000-1a10ee308e29328ad352"}, "peaks": [[59.012798, 334.0], [63.961201, 202.0], [70.029404, 224.0], [71.012604, 248.0], [72.991798, 577.0], [73.028397, 173.0], [74.023499, 423.0], [75.0075, 424.0], [79.956398, 455.0], [80.963699, 274.0], [85.028198, 661.0], [87.0075, 537.0], [88.0392, 560.0], [89.023201, 324.0], [92.994499, 195.0], [100.0392, 206.0], [101.0233, 393.0], [103.002998, 229.0], [113.023102, 999.0], [124.039101, 582.0], [127.049698, 197.0], [142.086197, 370.0], [145.060806, 433.0], [164.069702, 211.0], [164.260803, 190.0], [169.007202, 733.0], [177.901398, 496.0], [184.024506, 331.0], [186.076508, 586.0], [186.952301, 192.0], [189.012695, 282.0], [193.033905, 453.0], [204.989502, 250.0], [213.122299, 477.0], [214.7966, 226.0], [229.099503, 273.0], [232.983093, 558.0], [252.990494, 525.0], [272.124298, 345.0], [272.996796, 574.0], [273.060089, 432.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 484.1452 Da; putative annotation: N/A; putative formula: C30H21N4OP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339582", "EXTRACTSCAN": "18043", "SCANS": "18043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-4910013000-e41208e05e6481982e9d"}, "peaks": [[52.6805, 34.0], [59.012699, 188.0], [71.012703, 354.0], [72.878197, 37.0], [84.997498, 34.0], [85.655701, 36.0], [87.007797, 33.0], [89.023201, 368.0], [93.033699, 44.0], [98.732399, 31.0], [101.023499, 179.0], [111.944702, 32.0], [113.0233, 133.0], [119.033699, 62.0], [125.023399, 125.0], [131.033997, 147.0], [137.023697, 473.0], [149.044998, 147.0], [151.039398, 882.0], [161.045105, 90.0], [190.336197, 31.0], [221.066696, 191.0], [230.544998, 32.0], [293.088898, 97.0], [323.099609, 80.0], [413.111389, 60.0], [443.121887, 54.0], [475.154999, 42.0], [575.162109, 308.0], [575.77533, 35.0], [607.189209, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201905_SW_2675_neg:scan:3624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339583", "EXTRACTSCAN": "18044", "SCANS": "18044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-03345685b88479a6ad48"}, "peaks": [[90.998001, 16.0], [99.045097, 167.0], [134.988007, 95.0], [135.045105, 77.0], [143.003799, 10.0], [143.034897, 999.0], [178.977798, 18.0], [179.035202, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 82.1396 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project10_P1_A_Blank02_Neg_24May18_Lola-WCSH7804:scan:1157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339584", "EXTRACTSCAN": "18045", "SCANS": "18045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0098000000-4a8d34921677f48fb026"}, "peaks": [[102.211502, 49.0], [179.079407, 179.0], [201.183304, 362.0], [245.104401, 44.0], [246.201401, 86.0], [255.309402, 158.0], [258.145996, 66.0], [275.237915, 203.0], [292.206207, 301.0], [293.978912, 58.0], [295.131989, 999.0], [309.179901, 157.0], [313.0961, 474.0], [315.152802, 124.0], [317.206207, 294.0], [322.009613, 71.0], [330.2612, 83.0], [331.278412, 269.0], [333.161987, 164.0], [341.160492, 114.0], [349.288086, 61.0], [359.24469, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 157.0437 Da; putative annotation: N/A; putative formula: C10H8NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339585", "EXTRACTSCAN": "18046", "SCANS": "18046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-1935000000-f553bf93e047e5edd92c"}, "peaks": [[59.014301, 211.0], [71.014503, 192.0], [84.011597, 84.0], [85.028099, 84.0], [113.025002, 146.0], [114.023399, 719.0], [126.024399, 154.0], [138.058899, 215.0], [142.054703, 163.0], [154.054596, 113.0], [156.037094, 342.0], [156.062897, 57.0], [174.046295, 663.0], [186.076294, 187.0], [246.064606, 860.0], [246.095398, 287.0], [276.072815, 76.0], [306.071198, 160.0], [306.081909, 999.0], [306.118286, 559.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 280.0637 Da; putative annotation: N/A; putative formula: C19H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339586", "EXTRACTSCAN": "18047", "SCANS": "18047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9711000000-9ecc9ce7ad8666ac1dc6"}, "peaks": [[57.0336, 223.0], [59.012901, 959.0], [69.0336, 352.0], [71.012802, 702.0], [72.992203, 698.0], [73.028702, 527.0], [75.007797, 780.0], [85.028503, 652.0], [87.008003, 509.0], [87.043999, 158.0], [95.0495, 217.0], [97.028397, 999.0], [99.007599, 284.0], [99.044098, 478.0], [101.023804, 266.0], [103.002403, 232.0], [107.0494, 175.0], [109.028801, 239.0], [109.065201, 198.0], [111.044403, 331.0], [113.023499, 520.0], [115.038902, 350.0], [116.928101, 157.0], [123.043999, 226.0], [123.080704, 191.0], [125.060303, 237.0], [127.0392, 180.0], [133.065002, 166.0], [135.081497, 175.0], [137.060104, 255.0], [139.039902, 180.0], [141.054993, 160.0], [149.060104, 196.0], [151.076004, 182.0], [153.054794, 195.0], [159.029297, 258.0], [160.841599, 203.0], [162.838593, 205.0], [163.076004, 279.0], [165.090805, 163.0], [175.075394, 181.0], [191.108704, 181.0], [219.1026, 158.0], [220.730804, 517.0], [225.112793, 256.0], [249.114105, 168.0], [271.119812, 301.0], [305.138794, 323.0], [385.151886, 903.0], [457.176208, 667.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 41.0465 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta4b_0HRS_C_LIPID_115_NEG_19Apr16_Legolas_HSS-T3_A925:scan:24", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339587", "EXTRACTSCAN": "18048", "SCANS": "18048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1900000000-e4248da029c61b0f35b8"}, "peaks": [[54.762402, 78.0], [61.857899, 112.0], [64.2202, 59.0], [65.259201, 74.0], [69.134399, 126.0], [78.139198, 67.0], [86.805099, 61.0], [89.244598, 121.0], [90.6063, 76.0], [91.718697, 116.0], [93.136497, 93.0], [94.807701, 113.0], [96.3909, 60.0], [98.0952, 82.0], [100.185303, 77.0], [104.975304, 61.0], [106.007698, 87.0], [109.734703, 116.0], [112.335999, 108.0], [113.473297, 62.0], [115.512001, 107.0], [122.061699, 59.0], [125.094704, 199.0], [125.808296, 61.0], [130.618393, 117.0], [132.045807, 374.0], [134.006607, 99.0], [135.259399, 185.0], [140.681702, 82.0], [141.323196, 84.0], [142.184204, 75.0], [146.065094, 161.0], [147.142593, 62.0], [148.189697, 145.0], [149.0811, 175.0], [150.314301, 112.0], [151.735703, 98.0], [155.1436, 136.0], [157.386795, 63.0], [159.053894, 355.0], [160.175797, 117.0], [162.090897, 208.0], [175.086197, 501.0], [176.054703, 230.0], [180.895401, 115.0], [189.191101, 215.0], [190.129501, 999.0], [191.2267, 261.0], [193.479294, 63.0], [198.918396, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 128.0948 Da; putative annotation: N/A; putative formula: C6H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339588", "EXTRACTSCAN": "18049", "SCANS": "18049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-2973000000-11c5f1d78ee1fd41ea16"}, "peaks": [[80.543098, 95.0], [96.968697, 290.0], [101.0233, 299.0], [128.0345, 169.0], [145.097305, 999.0], [187.107498, 120.0], [217.118805, 744.0], [222.613205, 146.0], [243.302597, 102.0], [244.417297, 94.0], [247.128296, 102.0], [262.093689, 96.0], [289.138702, 117.0], [307.150085, 438.0], [364.484192, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 206.0547 Da; putative annotation: N/A; putative formula: C7H14N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339589", "EXTRACTSCAN": "18050", "SCANS": "18050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-9470000000-466309a480fb8c0e0003"}, "peaks": [[59.012798, 228.0], [60.479401, 54.0], [61.987301, 999.0], [71.012604, 179.0], [71.277199, 58.0], [82.510101, 50.0], [89.023399, 467.0], [94.028503, 64.0], [101.023399, 167.0], [113.023201, 94.0], [119.034103, 102.0], [122.356796, 61.0], [128.034195, 109.0], [133.049301, 77.0], [149.044907, 66.0], [160.4048, 59.0], [161.044403, 221.0], [163.060699, 84.0], [209.085403, 61.0], [223.108597, 103.0], [253.091904, 327.0], [256.013702, 373.0], [295.024994, 889.0], [353.134796, 65.0], [385.056213, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 343.2723 Da; putative annotation: N/A; putative formula: C19H37NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:12112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339590", "EXTRACTSCAN": "18051", "SCANS": "18051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-8901000000-90f1dd1810945ff75803"}, "peaks": [[54.451401, 299.0], [58.851398, 248.0], [59.013, 484.0], [64.567398, 277.0], [71.0131, 999.0], [73.028801, 556.0], [77.194, 278.0], [78.411697, 276.0], [79.9161, 305.0], [85.028999, 559.0], [89.023903, 537.0], [90.346001, 299.0], [93.835503, 329.0], [96.677399, 454.0], [101.024002, 860.0], [102.6726, 316.0], [108.658401, 328.0], [113.0243, 420.0], [120.9394, 489.0], [161.045502, 761.0], [164.928696, 492.0], [169.013901, 830.0], [174.141998, 318.0], [179.057297, 396.0], [185.1436, 363.0], [189.108398, 346.0], [193.934204, 343.0], [291.38501, 333.0], [379.922089, 368.0], [393.592285, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 368.1326 Da; putative annotation: N/A; putative formula: C15H28O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339591", "EXTRACTSCAN": "18052", "SCANS": "18052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-9210010000-1e4615ce29a9ca4cacb4"}, "peaks": [[51.4165, 149.0], [56.8246, 145.0], [59.012901, 550.0], [69.033401, 150.0], [71.012901, 679.0], [72.992203, 255.0], [73.028503, 258.0], [75.007797, 417.0], [83.012802, 206.0], [85.028603, 920.0], [85.682098, 146.0], [87.007896, 393.0], [89.023499, 325.0], [95.012497, 278.0], [96.343697, 136.0], [96.959099, 585.0], [97.028297, 181.0], [99.007797, 265.0], [99.044098, 160.0], [101.023399, 471.0], [113.0233, 926.0], [127.039902, 246.0], [129.018295, 168.0], [143.033905, 221.0], [202.976105, 175.0], [219.510406, 167.0], [220.682999, 835.0], [303.154694, 210.0], [330.148193, 160.0], [357.287903, 151.0], [369.140594, 165.0], [462.024689, 183.0], [529.180176, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 122.037 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_013:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339592", "EXTRACTSCAN": "18053", "SCANS": "18053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-9700000000-be434ca8c04747813a4f"}, "peaks": [[57.034199, 639.0], [59.013199, 953.0], [61.9305, 349.0], [71.013603, 392.0], [72.992897, 999.0], [73.029404, 540.0], [75.579002, 308.0], [85.029198, 633.0], [87.008598, 426.0], [97.029297, 618.0], [97.064796, 397.0], [107.050201, 531.0], [111.044601, 716.0], [121.064499, 578.0], [123.045502, 549.0], [137.059998, 470.0], [137.095993, 435.0], [139.041107, 470.0], [147.081299, 698.0], [165.091507, 961.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 280.131 Da; putative annotation: N/A; putative formula: C15H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:8167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339593", "EXTRACTSCAN": "18054", "SCANS": "18054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9420000000-ffaeaf72483c0df937b6"}, "peaks": [[51.344002, 79.0], [59.011902, 87.0], [59.013199, 514.0], [65.502602, 70.0], [70.4729, 80.0], [71.013397, 441.0], [71.704201, 87.0], [83.075203, 92.0], [85.029198, 117.0], [86.615997, 82.0], [89.0242, 999.0], [90.511597, 88.0], [91.9123, 240.0], [91.915199, 186.0], [93.428703, 87.0], [100.176102, 90.0], [101.0243, 240.0], [103.834396, 83.0], [113.0243, 172.0], [119.034798, 134.0], [131.035095, 152.0], [132.801193, 101.0], [149.045593, 332.0], [158.9785, 159.0], [184.001602, 127.0], [205.123901, 204.0], [257.69101, 89.0], [259.996094, 253.0], [275.914001, 108.0], [284.452087, 97.0], [369.096802, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 45.0208 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_B1_n:scan:21", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339594", "EXTRACTSCAN": "18055", "SCANS": "18055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-8603129e497ac85346ba"}, "peaks": [[54.669498, 11.0], [66.5513, 12.0], [76.388901, 11.0], [77.464996, 14.0], [87.519302, 14.0], [91.107101, 12.0], [91.503799, 11.0], [108.044098, 205.0], [118.991699, 17.0], [123.667, 12.0], [126.235199, 12.0], [132.044205, 26.0], [133.051804, 22.0], [134.023605, 30.0], [135.091599, 36.0], [139.0, 44.0], [144.044296, 82.0], [144.635498, 13.0], [160.947006, 24.0], [162.054993, 999.0], [163.058395, 49.0], [163.086594, 127.0], [166.991394, 15.0], [167.521393, 13.0], [179.081696, 23.0], [198.906799, 14.0], [205.766693, 14.0], [207.011093, 23.0], [207.029907, 13.0], [207.076599, 61.0], [207.138504, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 106.0206 Da; putative annotation: N/A; putative formula: C10H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53RM_BESC-56-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run877:scan:3050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339595", "EXTRACTSCAN": "18056", "SCANS": "18056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-1901600000-8e19e50eb9e5d8f5a021"}, "peaks": [[59.013199, 19.0], [71.013397, 58.0], [85.029198, 19.0], [89.024101, 51.0], [99.0084, 30.0], [101.024399, 72.0], [113.0243, 50.0], [119.0345, 27.0], [121.029503, 84.0], [123.045197, 292.0], [125.024002, 14.0], [133.0298, 37.0], [135.045197, 80.0], [137.0242, 11.0], [143.034302, 26.0], [161.024399, 484.0], [161.044403, 78.0], [179.035004, 173.0], [179.055099, 22.0], [221.045807, 17.0], [221.066101, 13.0], [243.386993, 10.0], [285.040314, 20.0], [285.075104, 25.0], [295.023804, 16.0], [323.070892, 78.0], [323.097504, 210.0], [447.074585, 65.0], [447.129486, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 358.1108 Da; putative annotation: N/A; putative formula: C25H14N2O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096936_n:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339596", "EXTRACTSCAN": "18057", "SCANS": "18057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02bb-9600010000-e369a9e894dbcd89ad32"}, "peaks": [[51.018101, 67.0], [56.924599, 90.0], [59.012299, 219.0], [70.735603, 79.0], [71.012398, 196.0], [73.028099, 135.0], [75.007301, 453.0], [78.957199, 118.0], [80.058098, 93.0], [85.027901, 185.0], [89.022903, 191.0], [96.958801, 999.0], [97.028099, 106.0], [99.007599, 146.0], [101.023102, 458.0], [103.069801, 96.0], [113.023003, 304.0], [119.033501, 113.0], [129.018097, 246.0], [131.033798, 180.0], [146.873703, 92.0], [157.056, 101.0], [161.0448, 233.0], [176.900208, 154.0], [177.040497, 149.0], [179.056107, 157.0], [221.066193, 165.0], [274.881287, 120.0], [519.15979, 509.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 611.358 Da; putative annotation: N/A; putative formula: C35H53N3O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "804.393000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339597", "EXTRACTSCAN": "18058", "SCANS": "18058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-7922000020-f77cb17a17b21a6d8af7"}, "peaks": [[59.013802, 222.0], [61.900902, 89.0], [67.3694, 96.0], [71.013901, 378.0], [72.993103, 345.0], [73.029503, 141.0], [75.008797, 359.0], [85.029602, 426.0], [86.448303, 94.0], [87.008904, 133.0], [95.014297, 104.0], [96.3172, 114.0], [103.0037, 174.0], [107.638802, 132.0], [107.801598, 109.0], [110.1334, 102.0], [113.024597, 999.0], [114.027901, 121.0], [127.970901, 95.0], [140.735107, 109.0], [148.440399, 95.0], [166.168594, 102.0], [166.276703, 124.0], [175.024796, 177.0], [182.932404, 114.0], [193.035706, 514.0], [204.797607, 106.0], [216.198196, 505.0], [222.565201, 95.0], [223.490906, 103.0], [351.057587, 486.0], [352.060913, 276.0], [450.115997, 109.0], [544.95459, 103.0], [635.664124, 101.0], [682.629395, 101.0], [777.663818, 109.0], [804.39447, 947.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 615.1947 Da; putative annotation: N/A; putative formula: C43H25N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "704.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339598", "EXTRACTSCAN": "18059", "SCANS": "18059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-6900000000-2a2729a95a2d2d51571f"}, "peaks": [[51.9739, 19.0], [57.033798, 18.0], [58.005299, 72.0], [59.0131, 278.0], [69.714798, 18.0], [71.013298, 558.0], [72.992798, 104.0], [78.959198, 24.0], [80.0504, 28.0], [85.029099, 169.0], [87.008499, 35.0], [89.024101, 463.0], [90.034698, 50.0], [95.013603, 72.0], [101.024399, 177.0], [113.0242, 230.0], [119.035004, 219.0], [121.029404, 999.0], [123.044998, 79.0], [134.024704, 162.0], [135.045105, 234.0], [142.510193, 22.0], [143.035004, 29.0], [152.035202, 302.0], [156.218704, 21.0], [161.045395, 52.0], [163.039795, 96.0], [166.049896, 24.0], [167.099304, 22.0], [179.055206, 36.0], [218.100601, 23.0], [261.435608, 21.0], [329.228485, 24.0], [367.697998, 31.0], [506.146393, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 620.2532 Da; putative annotation: N/A; putative formula: C38H40N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339599", "EXTRACTSCAN": "18060", "SCANS": "18060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h91-9800002200-66bd47785e480e6ac3cb"}, "peaks": [[55.0177, 166.0], [58.004799, 51.0], [59.012501, 308.0], [69.033096, 83.0], [69.754601, 44.0], [71.008797, 52.0], [71.012497, 999.0], [73.028099, 657.0], [79.017502, 84.0], [81.033401, 60.0], [83.012604, 582.0], [85.028099, 315.0], [87.007401, 73.0], [95.012604, 143.0], [97.028198, 438.0], [99.007599, 437.0], [101.023201, 918.0], [109.028099, 64.0], [113.023201, 437.0], [114.031097, 57.0], [115.039001, 321.0], [124.015404, 106.0], [125.0233, 246.0], [127.038696, 86.0], [133.050095, 55.0], [139.039001, 160.0], [143.034195, 195.0], [157.049896, 95.0], [161.044693, 955.0], [175.060501, 484.0], [235.082001, 222.0], [249.098007, 153.0], [291.107788, 92.0], [305.124786, 143.0], [319.137604, 55.0], [425.167999, 75.0], [481.193207, 209.0], [499.202393, 46.0], [559.22467, 185.0], [573.236877, 106.0], [601.233582, 57.0], [615.252991, 55.0], [643.245789, 154.0], [657.26178, 433.0], [661.256104, 48.0], [675.269897, 322.0], [703.26532, 119.0], [717.276978, 48.0], [735.29303, 497.0], [781.301086, 415.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1152.3908 Da; putative annotation: N/A; putative formula: C21H48N38O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1313.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240507_NEG_B5:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339600", "EXTRACTSCAN": "18061", "SCANS": "18061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6900000000-35cf8880ba3f866d5466"}, "peaks": [[54.662601, 242.0], [65.175697, 244.0], [67.813202, 252.0], [71.014099, 310.0], [73.029701, 322.0], [85.029701, 463.0], [87.009201, 539.0], [89.024803, 348.0], [101.0243, 425.0], [113.025002, 947.0], [118.756104, 241.0], [125.025101, 400.0], [143.035202, 486.0], [161.046295, 999.0], [179.056305, 426.0], [254.330399, 251.0], [545.182983, 267.0], [671.566711, 267.0], [764.689575, 278.0], [809.24707, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 218.1669 Da; putative annotation: N/A; putative formula: C15H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:3809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339601", "EXTRACTSCAN": "18062", "SCANS": "18062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9701000000-cffc22f9aee2e34b8878"}, "peaks": [[59.012901, 544.0], [61.300499, 97.0], [71.0131, 303.0], [73.028503, 258.0], [78.958199, 147.0], [83.0495, 81.0], [85.028397, 122.0], [95.0495, 168.0], [96.959198, 164.0], [97.028503, 159.0], [99.044296, 87.0], [115.039299, 313.0], [120.448601, 92.0], [125.096298, 78.0], [145.050003, 999.0], [155.436493, 93.0], [159.8004, 94.0], [224.972, 196.0], [300.434509, 81.0], [363.449402, 92.0], [381.191315, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 282.0546 Da; putative annotation: N/A; putative formula: C10H6N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:2698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339602", "EXTRACTSCAN": "18063", "SCANS": "18063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-9610000000-d366419185e6199cf50f"}, "peaks": [[59.013401, 143.0], [71.011902, 151.0], [71.012497, 427.0], [71.013, 726.0], [71.013603, 913.0], [71.014198, 689.0], [71.014702, 394.0], [72.9916, 183.0], [72.992203, 326.0], [72.992798, 444.0], [72.993401, 369.0], [72.994003, 215.0], [75.008301, 126.0], [75.008904, 127.0], [85.027901, 266.0], [85.028603, 483.0], [85.029404, 661.0], [85.030098, 537.0], [85.030899, 311.0], [87.006699, 159.0], [87.0075, 332.0], [87.008301, 504.0], [87.009003, 459.0], [87.009804, 277.0], [99.008202, 203.0], [99.009102, 238.0], [99.010002, 161.0], [101.023804, 132.0], [101.024696, 132.0], [113.022003, 378.0], [113.023102, 704.0], [113.0243, 999.0], [113.025398, 867.0], [113.026604, 522.0], [113.027702, 199.0], [175.024307, 143.0], [175.026505, 138.0], [193.028793, 177.0], [193.031296, 414.0], [193.033905, 671.0], [193.036407, 731.0], [193.038895, 491.0], [193.041504, 247.0], [241.028305, 129.0], [241.031799, 134.0], [242.032196, 196.0], [242.035797, 325.0], [242.039307, 373.0], [242.042892, 257.0], [242.046494, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 448.1426 Da; putative annotation: N/A; putative formula: C21H28N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339603", "EXTRACTSCAN": "18064", "SCANS": "18064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-7911000000-0734ad60304b4d472c1a"}, "peaks": [[59.013401, 31.0], [71.013702, 52.0], [73.029297, 53.0], [83.013603, 29.0], [87.008598, 999.0], [88.988098, 18.0], [89.0243, 100.0], [92.062897, 17.0], [97.029404, 62.0], [101.0243, 227.0], [104.953598, 16.0], [105.019203, 186.0], [113.024399, 33.0], [115.040001, 24.0], [119.034798, 54.0], [143.034897, 89.0], [149.044998, 11.0], [161.045395, 736.0], [179.055893, 305.0], [221.066498, 145.0], [263.077301, 80.0], [281.087799, 64.0], [341.109894, 90.0], [383.119293, 254.0], [425.129608, 77.0], [443.139496, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 818.3952 Da; putative annotation: N/A; putative formula: C40H58N4O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "997.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339604", "EXTRACTSCAN": "18065", "SCANS": "18065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5922001102-0c7ade6e24cc62ab1e96"}, "peaks": [[70.255798, 80.0], [71.012802, 695.0], [74.494797, 113.0], [83.012802, 107.0], [85.028297, 251.0], [89.0233, 853.0], [101.023399, 999.0], [101.581802, 96.0], [113.023201, 589.0], [118.5952, 95.0], [119.033897, 475.0], [125.023804, 102.0], [131.033997, 188.0], [143.033905, 189.0], [161.044495, 358.0], [179.055099, 135.0], [207.486099, 88.0], [221.065994, 437.0], [252.939194, 98.0], [292.372009, 98.0], [303.493988, 335.0], [303.520111, 242.0], [370.031006, 91.0], [374.519989, 90.0], [395.256104, 115.0], [481.283295, 136.0], [625.319214, 135.0], [643.33252, 371.0], [709.220886, 99.0], [761.242188, 97.0], [789.390686, 274.0], [951.443115, 982.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 173.9655 Da; putative annotation: N/A; putative formula: C4H3N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_5_G:scan:2096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339605", "EXTRACTSCAN": "18066", "SCANS": "18066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-16726e53d103642f7a29"}, "peaks": [[59.012299, 22.0], [61.9869, 33.0], [71.966003, 14.0], [116.927299, 217.0], [117.927399, 123.0], [119.015602, 31.0], [134.059998, 269.0], [158.892395, 20.0], [174.8629, 10.0], [175.042603, 46.0], [178.050201, 999.0], [179.053406, 37.0], [189.850601, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 112.016 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339606", "EXTRACTSCAN": "18067", "SCANS": "18067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9403000000-e4d003550a34da012caf"}, "peaks": [[59.012402, 697.0], [62.869499, 78.0], [70.675301, 74.0], [71.012497, 418.0], [78.0457, 84.0], [78.957703, 949.0], [80.351097, 79.0], [85.028297, 151.0], [87.007301, 119.0], [88.719002, 73.0], [89.023003, 287.0], [91.616096, 82.0], [96.968498, 92.0], [97.028099, 333.0], [101.023102, 231.0], [102.233597, 96.0], [111.007202, 328.0], [113.022903, 199.0], [119.033302, 110.0], [125.034103, 212.0], [141.017807, 95.0], [174.812805, 89.0], [195.006104, 205.0], [204.667404, 90.0], [246.577301, 93.0], [271.431213, 80.0], [321.047699, 320.0], [321.082611, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 528.1697 Da; putative annotation: N/A; putative formula: C34H20N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:13975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339607", "EXTRACTSCAN": "18068", "SCANS": "18068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05nb-9625007000-168270a4e48413ddcc6e"}, "peaks": [[53.494301, 176.0], [59.014198, 634.0], [71.014198, 416.0], [89.0252, 236.0], [89.0858, 184.0], [90.104897, 167.0], [93.898003, 162.0], [101.024803, 394.0], [102.027603, 182.0], [113.0252, 247.0], [113.069199, 197.0], [179.056503, 343.0], [216.939499, 201.0], [220.3302, 198.0], [236.237701, 175.0], [316.477905, 212.0], [356.712799, 177.0], [383.119293, 236.0], [384.127899, 515.0], [648.202881, 999.0], [666.223022, 648.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 36.1457 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:3764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339608", "EXTRACTSCAN": "18069", "SCANS": "18069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-2239000000-aec12301fdb1bcc475a7"}, "peaks": [[71.014099, 94.0], [73.009399, 56.0], [75.929497, 55.0], [89.025101, 335.0], [92.304802, 63.0], [101.025398, 110.0], [119.609299, 55.0], [126.097702, 58.0], [144.517395, 62.0], [160.864594, 66.0], [179.054901, 81.0], [187.450195, 70.0], [195.240997, 59.0], [215.033005, 283.0], [243.089401, 60.0], [282.700897, 66.0], [292.983612, 362.0], [316.9823, 61.0], [341.109009, 999.0], [377.086304, 813.0], [377.195404, 87.0], [377.234497, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:1 (delta mass: 332.2709 Da; putative annotation: N/A; putative formula: C22H36O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.775000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_D_Lip_Neg:scan:4460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339609", "EXTRACTSCAN": "18070", "SCANS": "18070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0490050000-befb00584f8a925956b4"}, "peaks": [[93.259499, 15.0], [96.441002, 21.0], [107.0187, 28.0], [107.236099, 21.0], [145.769302, 26.0], [146.287598, 27.0], [173.398895, 31.0], [173.407806, 444.0], [192.391998, 32.0], [208.465393, 26.0], [223.922699, 30.0], [226.639297, 33.0], [244.631195, 34.0], [281.246887, 999.0], [281.3255, 30.0], [299.257507, 156.0], [327.137787, 32.0], [397.227997, 32.0], [563.501892, 822.0], [849.56897, 49.0], [849.655518, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:5364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339610", "EXTRACTSCAN": "18071", "SCANS": "18071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9740000000-cca28a275e51da222028"}, "peaks": [[56.688099, 46.0], [57.033901, 60.0], [59.0131, 241.0], [59.995201, 49.0], [62.7882, 46.0], [71.013397, 886.0], [72.992599, 999.0], [73.0289, 154.0], [75.008698, 60.0], [83.013397, 139.0], [85.029099, 362.0], [87.0084, 124.0], [89.0242, 354.0], [97.029503, 96.0], [101.0243, 637.0], [103.003799, 123.0], [104.057999, 54.0], [113.024399, 389.0], [122.535103, 53.0], [125.024696, 91.0], [133.014206, 272.0], [163.024902, 520.0], [173.045197, 138.0], [186.1091, 61.0], [193.035202, 755.0], [215.441193, 58.0], [220.342606, 62.0], [223.045898, 102.0], [283.066711, 605.0], [283.264008, 810.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 930.5197 Da; putative annotation: N/A; putative formula: C61H66N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1109.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339611", "EXTRACTSCAN": "18072", "SCANS": "18072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-4900000104-d2b56a670d47b49b2586"}, "peaks": [[83.012802, 38.0], [85.028503, 155.0], [87.007797, 34.0], [89.023399, 488.0], [95.012802, 84.0], [97.028503, 37.0], [99.007698, 20.0], [100.1679, 45.0], [101.023399, 389.0], [111.007896, 11.0], [113.023399, 514.0], [119.033997, 98.0], [125.023499, 54.0], [127.039101, 10.0], [131.034103, 79.0], [137.023499, 10.0], [142.026398, 60.0], [143.034103, 138.0], [149.044693, 53.0], [155.034698, 15.0], [161.0448, 315.0], [167.034393, 10.0], [179.055496, 84.0], [217.071503, 17.0], [219.789307, 12.0], [305.087402, 11.0], [445.367493, 20.0], [501.359009, 10.0], [541.390015, 67.0], [607.419495, 17.0], [721.449097, 18.0], [739.464783, 163.0], [751.463379, 55.0], [769.476379, 40.0], [901.5177, 999.0], [1063.570435, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO01044 Hexahydrocurcumin (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_67LM_BESC-847-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run155:scan:2164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339612", "EXTRACTSCAN": "18073", "SCANS": "18073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0209010000-aef7a567f4aa0e949123"}, "peaks": [[136.0168, 12.0], [137.024506, 13.0], [151.040207, 108.0], [166.027298, 16.0], [167.035202, 15.0], [179.071503, 10.0], [181.050705, 131.0], [202.078796, 107.0], [202.101196, 12.0], [327.218109, 11.0], [340.131714, 18.0], [355.15509, 34.0], [358.142303, 39.0], [373.165588, 999.0], [535.180481, 15.0], [535.218323, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 404.2206 Da; putative annotation: N/A; putative formula: C16H32N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool10_20230523075759:scan:1197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339613", "EXTRACTSCAN": "18074", "SCANS": "18074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9411300000-5e4fd4fc11388eab2426"}, "peaks": [[58.004902, 32.0], [59.012798, 999.0], [59.659901, 28.0], [61.936798, 28.0], [67.436501, 26.0], [71.012802, 187.0], [73.028603, 153.0], [73.032303, 30.0], [80.668297, 27.0], [85.028297, 122.0], [89.0233, 372.0], [101.023201, 246.0], [103.038902, 321.0], [107.241798, 29.0], [119.033699, 128.0], [123.080597, 37.0], [127.039299, 52.0], [145.048904, 38.0], [163.060501, 187.0], [215.142807, 58.0], [224.972198, 40.0], [224.992905, 36.0], [254.8806, 35.0], [271.170807, 48.0], [279.175201, 108.0], [323.201904, 159.0], [333.169403, 33.0], [341.211395, 45.0], [363.799591, 32.0], [385.201813, 86.0], [403.212402, 565.0], [404.216614, 90.0], [408.160614, 29.0], [421.222687, 66.0], [495.932404, 38.0], [536.690918, 33.0], [567.280823, 66.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 293.091 Da; putative annotation: N/A; putative formula: C15H19NOS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool8_20230523072411:scan:3086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339614", "EXTRACTSCAN": "18075", "SCANS": "18075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0900000000-477991f12ef29c367de6"}, "peaks": [[50.472401, 23.0], [54.670601, 25.0], [66.033798, 28.0], [76.936501, 35.0], [110.023804, 60.0], [114.657997, 25.0], [123.044098, 999.0], [123.054604, 28.0], [125.914703, 27.0], [126.454002, 27.0], [128.621597, 23.0], [146.937607, 52.0], [149.047195, 80.0], [151.0392, 685.0], [156.992401, 24.0], [190.928207, 26.0], [195.028503, 118.0], [224.995193, 64.0], [377.228607, 31.0], [418.157715, 140.0], [419.168488, 45.0], [462.145294, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 594.1834 Da; putative annotation: N/A; putative formula: C35H34N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339615", "EXTRACTSCAN": "18076", "SCANS": "18076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9820000100-58eff28f894a88e2f070"}, "peaks": [[56.279598, 107.0], [59.014301, 316.0], [61.3927, 103.0], [71.014297, 239.0], [73.030098, 280.0], [85.029999, 637.0], [87.009201, 999.0], [95.014297, 197.0], [97.0298, 271.0], [103.040398, 130.0], [113.024597, 671.0], [114.722504, 108.0], [119.309898, 111.0], [126.9944, 103.0], [127.040497, 148.0], [155.035797, 164.0], [157.014999, 215.0], [170.908203, 128.0], [173.046494, 313.0], [175.025299, 792.0], [199.025803, 199.0], [217.035995, 574.0], [217.4776, 135.0], [303.074493, 146.0], [625.270508, 136.0], [709.180481, 596.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Biotin (delta mass: 4.4191 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S001:scan:14761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339616", "EXTRACTSCAN": "18077", "SCANS": "18077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0590000000-84c6052c48569220ac16"}, "peaks": [[100.005302, 112.0], [116.051102, 89.0], [127.051498, 42.0], [128.035294, 45.0], [140.051895, 18.0], [140.081604, 15.0], [142.0681, 297.0], [143.070999, 33.0], [144.0504, 31.0], [145.0634, 139.0], [156.085007, 31.0], [163.0746, 27.0], [165.104797, 204.0], [166.056107, 22.0], [167.075104, 49.0], [168.047699, 51.0], [168.096603, 16.0], [169.097595, 52.0], [174.054901, 22.0], [175.039307, 45.0], [191.113205, 41.0], [192.070801, 23.0], [197.035294, 24.0], [199.088196, 118.0], [200.093597, 62.0], [203.076904, 18.0], [214.964401, 126.0], [219.050293, 19.0], [220.058899, 25.0], [223.133606, 25.0], [231.128494, 26.0], [236.039597, 19.0], [237.127502, 81.0], [241.020798, 59.0], [241.130798, 46.0], [243.033905, 33.0], [243.079697, 999.0], [244.084503, 220.0], [245.009705, 62.0], [245.052704, 39.0], [245.083694, 118.0], [245.138901, 95.0], [246.035599, 26.0], [246.080795, 43.0], [246.173492, 125.0], [246.992096, 105.0], [247.032806, 20.0], [247.075302, 53.0], [247.106201, 40.0], [247.153, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 254.0477 Da; putative annotation: N/A; putative formula: C9H10N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Al.pr._2-A,8_01_16833:scan:224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339617", "EXTRACTSCAN": "18078", "SCANS": "18078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-2900000000-38aa38ecc34b20e70b0a"}, "peaks": [[47.939602, 146.0], [54.7449, 85.0], [56.2104, 160.0], [56.740601, 85.0], [58.709599, 99.0], [63.855999, 109.0], [65.178802, 102.0], [92.990196, 116.0], [96.671303, 119.0], [98.564598, 99.0], [99.077301, 116.0], [99.9095, 146.0], [104.674103, 119.0], [106.200699, 88.0], [109.064499, 122.0], [114.529503, 139.0], [119.032997, 150.0], [121.0289, 999.0], [121.655403, 122.0], [122.067802, 129.0], [132.375595, 116.0], [135.020798, 136.0], [135.218704, 71.0], [136.052994, 99.0], [137.063904, 547.0], [139.041794, 863.0], [139.798798, 119.0], [153.054504, 95.0], [165.059402, 652.0], [166.059692, 102.0], [168.107407, 116.0], [171.525696, 71.0], [183.079605, 204.0], [183.627808, 68.0], [184.034195, 109.0], [184.1884, 82.0], [188.133408, 71.0], [195.291595, 78.0], [196.459503, 109.0], [197.235397, 109.0], [209.993301, 92.0], [221.145706, 102.0], [246.050903, 78.0], [275.036194, 116.0], [284.999603, 136.0], [337.721405, 78.0], [358.222992, 126.0], [358.513397, 122.0], [366.006195, 95.0], [375.96051, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 684.1881 Da; putative annotation: N/A; putative formula: C28H39N4O10P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339618", "EXTRACTSCAN": "18079", "SCANS": "18079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-6920000000-c2a9c1e8c1126518153c"}, "peaks": [[71.014099, 799.0], [81.0811, 94.0], [85.030098, 136.0], [87.009399, 193.0], [89.025002, 826.0], [99.009804, 134.0], [101.025299, 999.0], [101.0634, 74.0], [113.026001, 561.0], [114.372704, 81.0], [118.216797, 85.0], [119.035797, 355.0], [125.025299, 126.0], [143.034698, 175.0], [153.1754, 80.0], [161.044601, 290.0], [179.053207, 134.0], [194.629303, 81.0], [197.678299, 79.0], [206.425507, 91.0], [219.104095, 89.0], [221.066193, 482.0], [292.857697, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 260.1419 Da; putative annotation: N/A; putative formula: C9H20N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_049:scan:3596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339619", "EXTRACTSCAN": "18080", "SCANS": "18080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9411000000-6298b9d9a1a88f0dfc91"}, "peaks": [[51.4491, 215.0], [55.018002, 544.0], [57.033501, 663.0], [59.012699, 999.0], [60.992401, 211.0], [71.013199, 341.0], [71.049599, 359.0], [72.992302, 279.0], [73.028503, 543.0], [83.050301, 200.0], [85.028503, 266.0], [87.007401, 360.0], [87.044098, 248.0], [95.0494, 263.0], [96.958, 201.0], [97.028099, 340.0], [111.0438, 376.0], [115.039902, 260.0], [123.081299, 278.0], [125.059601, 207.0], [126.903702, 524.0], [127.039703, 313.0], [137.097305, 245.0], [139.075302, 220.0], [165.091507, 242.0], [179.102707, 179.0], [229.160904, 211.0], [243.173203, 234.0], [261.184204, 280.0], [305.1716, 225.0], [331.196198, 243.0], [349.19751, 216.0], [393.188812, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 506.1639 Da; putative annotation: N/A; putative formula: C27H22N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098397_n:scan:799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339620", "EXTRACTSCAN": "18081", "SCANS": "18081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-0727ab6915cbb4f2845f"}, "peaks": [[52.657902, 351.0], [53.159302, 273.0], [54.4118, 283.0], [59.012299, 782.0], [71.012299, 436.0], [71.097198, 319.0], [72.667801, 300.0], [76.867798, 349.0], [85.0065, 388.0], [89.023003, 999.0], [101.022903, 550.0], [125.023102, 888.0], [131.033401, 560.0], [149.044205, 445.0], [239.413696, 391.0], [242.298996, 425.0], [475.951813, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 258.0512 Da; putative annotation: N/A; putative formula: C8H11N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:4742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339621", "EXTRACTSCAN": "18082", "SCANS": "18082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9420000000-e75c4a45a4fd4e12da1c"}, "peaks": [[57.033298, 115.0], [59.012501, 746.0], [63.106098, 116.0], [71.012497, 729.0], [72.991798, 221.0], [75.007401, 407.0], [81.033203, 171.0], [85.027901, 999.0], [87.007401, 791.0], [89.022697, 179.0], [95.012398, 270.0], [97.028099, 164.0], [98.851501, 155.0], [99.007401, 428.0], [108.261299, 149.0], [113.023201, 998.0], [117.018402, 212.0], [123.043297, 148.0], [126.987396, 166.0], [159.029099, 266.0], [168.636093, 139.0], [191.069901, 900.0], [203.070496, 241.0], [215.070297, 297.0], [257.070007, 180.0], [259.062408, 307.0], [259.097198, 394.0], [389.08429, 533.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 150.0308 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:7962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339622", "EXTRACTSCAN": "18083", "SCANS": "18083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0910000000-ffd6499327fb712003b9"}, "peaks": [[95.057701, 49.0], [97.066803, 38.0], [103.054802, 146.0], [122.061401, 31.0], [123.0457, 334.0], [147.045502, 526.0], [151.042404, 21.0], [163.554504, 71.0], [164.071899, 999.0], [167.030701, 68.0], [167.044098, 14.0], [217.031403, 25.0], [226.130997, 17.0], [270.114685, 68.0], [288.123291, 245.0], [332.131897, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 126.0682 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339623", "EXTRACTSCAN": "18084", "SCANS": "18084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9424000000-bac84f6b4f5599cc8942"}, "peaks": [[59.012798, 444.0], [71.012703, 388.0], [72.991997, 387.0], [73.028397, 438.0], [75.008003, 272.0], [75.440399, 159.0], [78.984802, 198.0], [81.580498, 134.0], [83.049202, 176.0], [85.028198, 394.0], [87.008301, 292.0], [89.023399, 171.0], [97.028702, 263.0], [99.0438, 300.0], [99.891602, 178.0], [101.0233, 208.0], [105.987198, 135.0], [111.044197, 288.0], [113.023499, 183.0], [115.038597, 176.0], [125.059799, 235.0], [127.038597, 147.0], [139.038498, 162.0], [139.075104, 139.0], [151.075806, 174.0], [169.048706, 219.0], [225.677994, 374.0], [231.112198, 230.0], [275.104492, 395.0], [275.138794, 185.0], [301.093201, 267.0], [301.128693, 209.0], [319.099213, 999.0], [319.137299, 795.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 164.047 Da; putative annotation: 4-Hydroxyphenyllactic acid - 30.0 eV; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A5:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339624", "EXTRACTSCAN": "18085", "SCANS": "18085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-9f2c1214f0e5d5624d47"}, "peaks": [[59.013199, 123.0], [71.013298, 49.0], [85.028999, 10.0], [89.023903, 93.0], [93.034302, 149.0], [101.0243, 76.0], [113.024696, 37.0], [119.035004, 33.0], [135.045105, 108.0], [163.0401, 999.0], [246.610107, 11.0], [343.103699, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 314.064 Da; putative annotation: Massbank:PR309053 Gallic acid hexoside; putative formula: C13H14O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:8068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339625", "EXTRACTSCAN": "18086", "SCANS": "18086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02di-3937000000-4134803fb38c61646d4a"}, "peaks": [[51.4506, 39.0], [55.273998, 44.0], [59.013, 75.0], [71.013, 67.0], [71.071999, 41.0], [74.671097, 46.0], [76.7658, 43.0], [79.265404, 46.0], [81.902298, 47.0], [83.049797, 85.0], [89.024002, 83.0], [90.585503, 46.0], [91.912598, 119.0], [91.9151, 68.0], [108.889503, 50.0], [118.275803, 57.0], [119.167702, 48.0], [119.780998, 70.0], [121.029503, 163.0], [123.356903, 51.0], [125.0242, 298.0], [165.208496, 48.0], [169.014099, 999.0], [169.020493, 73.0], [170.017899, 91.0], [171.089401, 57.0], [179.071503, 57.0], [205.086899, 280.0], [221.981598, 48.0], [240.799103, 65.0], [261.004486, 115.0], [265.035004, 57.0], [275.019806, 75.0], [279.015106, 56.0], [291.012909, 63.0], [300.999786, 68.0], [313.05661, 587.0], [314.060486, 121.0], [316.997009, 57.0], [327.123688, 684.0], [328.127197, 136.0], [372.2276, 60.0], [384.287811, 55.0], [384.893311, 54.0], [477.595886, 56.0], [606.415771, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 120.0211 Da; putative annotation: Protocatechuic aldehyde - 40.0 eV; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:5341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339626", "EXTRACTSCAN": "18087", "SCANS": "18087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6920000000-cbae0657b768ec9de027"}, "peaks": [[50.711498, 47.0], [52.730202, 58.0], [54.928501, 53.0], [56.658401, 51.0], [58.7495, 61.0], [58.9104, 52.0], [59.0131, 443.0], [61.110699, 63.0], [63.855801, 54.0], [68.299301, 58.0], [71.013298, 120.0], [77.554199, 72.0], [79.186996, 63.0], [82.101196, 57.0], [82.811996, 67.0], [88.483803, 62.0], [89.024002, 379.0], [89.068398, 57.0], [93.034203, 116.0], [93.967796, 63.0], [101.0243, 192.0], [110.410202, 65.0], [113.024399, 126.0], [119.034897, 160.0], [125.024399, 275.0], [135.797302, 69.0], [137.024307, 999.0], [137.060898, 74.0], [138.027496, 79.0], [147.698502, 72.0], [159.534607, 81.0], [168.006393, 184.0], [169.014404, 104.0], [179.034897, 405.0], [187.941696, 100.0], [200.264999, 81.0], [201.1548, 74.0], [239.646606, 72.0], [248.679199, 68.0], [267.17749, 71.0], [299.076691, 342.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 650.3312 Da; putative annotation: N/A; putative formula: C35H54O7S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339627", "EXTRACTSCAN": "18088", "SCANS": "18088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikj-8915100030-ff6170868b829ea96c20"}, "peaks": [[57.378799, 48.0], [58.401901, 48.0], [59.012501, 101.0], [71.012497, 211.0], [73.028099, 160.0], [75.968803, 44.0], [83.012398, 69.0], [89.023399, 70.0], [90.707703, 43.0], [97.028297, 73.0], [99.0075, 707.0], [101.023102, 894.0], [113.023598, 83.0], [115.038803, 68.0], [143.034195, 109.0], [154.923004, 50.0], [161.044495, 224.0], [163.059998, 156.0], [205.070801, 88.0], [247.083298, 124.0], [385.238403, 999.0], [405.242798, 92.0], [474.30011, 55.0], [485.253815, 107.0], [806.440918, 65.0], [811.373779, 635.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 226.1209 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339628", "EXTRACTSCAN": "18089", "SCANS": "18089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9620100000-742db4942a5dd917407c"}, "peaks": [[55.527199, 151.0], [57.033798, 257.0], [59.012699, 649.0], [69.033401, 139.0], [71.012901, 999.0], [72.991997, 643.0], [73.028503, 439.0], [75.007896, 561.0], [79.912903, 179.0], [85.028198, 803.0], [87.007698, 463.0], [93.033401, 132.0], [97.028801, 265.0], [99.044296, 314.0], [101.023399, 195.0], [103.002403, 153.0], [109.028503, 167.0], [109.064697, 163.0], [111.044403, 331.0], [113.023201, 194.0], [114.249702, 150.0], [115.0392, 894.0], [123.044701, 157.0], [125.059799, 353.0], [127.0382, 154.0], [137.059906, 389.0], [141.210602, 141.0], [147.029404, 187.0], [153.738297, 159.0], [163.074402, 227.0], [179.070801, 209.0], [218.600906, 477.0], [218.627701, 956.0], [225.112396, 229.0], [303.1427, 278.0], [367.145508, 207.0], [403.108002, 365.0], [403.16861, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 278.1573 Da; putative annotation: N/A; putative formula: C14H22N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:11426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339629", "EXTRACTSCAN": "18090", "SCANS": "18090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-5976000000-f2b9173cd436041c9bcd"}, "peaks": [[52.258099, 71.0], [52.503399, 80.0], [52.841599, 72.0], [56.959499, 104.0], [59.0131, 188.0], [69.805199, 94.0], [72.992699, 97.0], [74.026604, 106.0], [83.049797, 423.0], [88.807297, 89.0], [89.024101, 353.0], [89.979897, 86.0], [101.0243, 181.0], [112.985603, 527.0], [120.273003, 102.0], [121.029503, 344.0], [121.065903, 291.0], [125.024498, 107.0], [125.097099, 200.0], [126.542702, 101.0], [127.8899, 104.0], [137.511505, 93.0], [143.928696, 97.0], [160.8069, 103.0], [169.014404, 195.0], [185.118301, 459.0], [205.086899, 469.0], [209.118195, 233.0], [209.773605, 91.0], [211.134399, 119.0], [235.133698, 561.0], [236.138107, 99.0], [249.149704, 261.0], [253.092606, 465.0], [289.181091, 158.0], [307.191498, 431.0], [308.194702, 107.0], [309.207306, 385.0], [311.128693, 999.0], [312.132294, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 292.1519 Da; putative annotation: N/A; putative formula: C13H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:9020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339630", "EXTRACTSCAN": "18091", "SCANS": "18091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-9741000000-5dc0c1cdd8b33c4a6a37"}, "peaks": [[52.243599, 158.0], [57.824501, 177.0], [59.013302, 619.0], [66.379204, 171.0], [71.013397, 605.0], [80.255096, 158.0], [81.034203, 185.0], [83.688103, 166.0], [84.763, 187.0], [85.029099, 183.0], [85.712196, 163.0], [89.0242, 479.0], [101.024498, 999.0], [110.828903, 180.0], [112.238602, 167.0], [113.024399, 279.0], [131.035095, 285.0], [149.045898, 198.0], [161.697495, 204.0], [165.587402, 169.0], [169.014496, 192.0], [202.7957, 231.0], [224.9729, 205.0], [247.447296, 180.0], [263.149689, 823.0], [264.152008, 213.0], [307.014313, 209.0], [322.798401, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 190.048 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab19_A5M_Neg_MS2_rep2:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339631", "EXTRACTSCAN": "18092", "SCANS": "18092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-9746000000-3fb6e1d3c2b50672dd4b"}, "peaks": [[59.013802, 470.0], [71.013802, 369.0], [72.993103, 221.0], [73.029503, 253.0], [75.008698, 293.0], [78.959099, 87.0], [81.034599, 75.0], [83.013802, 115.0], [85.029404, 468.0], [87.008698, 223.0], [89.024399, 202.0], [95.013901, 83.0], [96.960197, 102.0], [97.029404, 142.0], [99.008698, 350.0], [99.045197, 84.0], [101.024399, 408.0], [103.0037, 69.0], [111.008698, 119.0], [113.024399, 707.0], [115.040199, 103.0], [123.045197, 68.0], [125.024498, 125.0], [127.0401, 202.0], [129.019302, 160.0], [143.034805, 168.0], [145.050705, 105.0], [161.045502, 80.0], [189.040405, 133.0], [189.092102, 96.0], [193.071701, 377.0], [201.070908, 369.0], [202.078796, 999.0], [203.081894, 85.0], [203.087006, 201.0], [207.087601, 69.0], [295.082611, 80.0], [315.120209, 104.0], [321.098114, 77.0], [321.109497, 84.0], [337.114105, 152.0], [337.150299, 69.0], [339.07251, 121.0], [339.10849, 169.0], [339.120087, 107.0], [347.145996, 72.0], [383.06189, 262.0], [383.096893, 461.0], [383.121887, 748.0], [383.134705, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 562.2067 Da; putative annotation: N/A; putative formula: C29H30N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:8334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339632", "EXTRACTSCAN": "18093", "SCANS": "18093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-4940000000-5b8986aa73146cc966ee"}, "peaks": [[64.352798, 381.0], [67.6996, 313.0], [71.013199, 509.0], [81.434097, 336.0], [89.0233, 637.0], [101.023399, 999.0], [113.023499, 638.0], [119.034698, 432.0], [125.023499, 999.0], [161.045105, 993.0], [179.056, 358.0], [190.0681, 332.0], [221.067001, 615.0], [221.360306, 519.0], [221.380203, 395.0], [236.534607, 359.0], [283.205109, 337.0], [287.430908, 351.0], [323.100098, 496.0], [720.585571, 446.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 23.9775 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339633", "EXTRACTSCAN": "18094", "SCANS": "18094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9r-9820000000-5f4e1f6fd397ba742bf0"}, "peaks": [[55.018002, 93.0], [57.033798, 130.0], [59.012901, 578.0], [60.986198, 46.0], [69.033897, 49.0], [71.013, 530.0], [72.992302, 380.0], [73.028603, 534.0], [76.956703, 214.0], [79.436996, 39.0], [81.034103, 61.0], [83.013199, 145.0], [85.028801, 364.0], [87.008301, 79.0], [87.044601, 77.0], [89.023804, 112.0], [91.039597, 50.0], [91.8918, 50.0], [95.013397, 71.0], [97.029099, 57.0], [99.008499, 258.0], [99.0448, 45.0], [101.001999, 71.0], [101.024101, 384.0], [112.016502, 64.0], [113.002098, 52.0], [113.0243, 292.0], [115.017899, 122.0], [122.508499, 42.0], [125.022598, 51.0], [131.0345, 286.0], [139.000702, 41.0], [141.055496, 63.0], [146.623596, 42.0], [150.992798, 46.0], [153.017197, 110.0], [159.030197, 71.0], [159.619293, 43.0], [161.045197, 999.0], [173.023407, 87.0], [183.027206, 762.0], [201.038406, 141.0], [203.034103, 297.0], [203.054199, 79.0], [203.092499, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 367.1846 Da; putative annotation: N/A; putative formula: C18H30N3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:4776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339634", "EXTRACTSCAN": "18095", "SCANS": "18095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9400000000-38eef010ee5c7fa03f77"}, "peaks": [[58.005402, 92.0], [58.0056, 130.0], [58.005798, 110.0], [59.012901, 99.0], [59.0131, 204.0], [59.013401, 316.0], [59.013599, 317.0], [59.013802, 204.0], [59.014, 98.0], [71.012901, 258.0], [71.013199, 581.0], [71.013496, 929.0], [71.013802, 999.0], [71.014, 674.0], [71.014297, 348.0], [71.014603, 103.0], [72.992302, 90.0], [72.992599, 166.0], [72.992897, 235.0], [72.993202, 202.0], [72.9935, 121.0], [85.029198, 94.0], [85.029602, 110.0], [89.023499, 172.0], [89.023804, 380.0], [89.0243, 606.0], [89.024696, 636.0], [89.025002, 423.0], [89.025398, 215.0], [101.0233, 155.0], [101.023804, 292.0], [101.0243, 422.0], [101.024803, 373.0], [101.025299, 228.0], [101.025703, 96.0], [113.023804, 85.0], [113.024399, 113.0], [113.024902, 88.0], [131.033798, 109.0], [131.0345, 179.0], [131.035202, 199.0], [131.035904, 137.0], [149.043503, 115.0], [149.044296, 240.0], [149.045197, 372.0], [149.046097, 377.0], [149.046906, 246.0], [149.047806, 121.0], [191.055298, 84.0], [191.056595, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 888.2943 Da; putative annotation: N/A; putative formula: C58H48O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1049.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339635", "EXTRACTSCAN": "18096", "SCANS": "18096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h50-4911000000-ae0ce553963a1aeb748b"}, "peaks": [[72.9916, 31.0], [73.028, 85.0], [83.012398, 54.0], [85.028099, 167.0], [87.007401, 145.0], [89.023003, 999.0], [90.026398, 18.0], [91.796799, 65.0], [91.803398, 36.0], [95.012299, 62.0], [97.028297, 67.0], [99.007103, 68.0], [101.023003, 826.0], [102.088898, 20.0], [109.028, 19.0], [113.023003, 629.0], [119.0336, 458.0], [125.023102, 274.0], [127.038597, 18.0], [131.033798, 115.0], [139.038498, 31.0], [141.018707, 21.0], [143.033798, 169.0], [149.044006, 46.0], [159.028793, 34.0], [161.044403, 299.0], [167.033493, 40.0], [179.054901, 583.0], [185.044693, 26.0], [193.071106, 59.0], [203.055603, 54.0], [221.065903, 616.0], [245.066803, 31.0], [249.061401, 33.0], [263.077087, 69.0], [323.096893, 28.0], [341.109314, 18.0], [355.123413, 99.0], [383.11969, 356.0], [384.125092, 18.0], [407.119904, 20.0], [499.165894, 28.0], [517.176697, 78.0], [545.173828, 76.0], [588.270691, 17.0], [661.21637, 23.0], [679.231079, 85.0], [841.27478, 41.0], [919.043091, 18.0], [1003.336426, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 462.1338 Da; putative annotation: N/A; putative formula: C17H27N4O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339636", "EXTRACTSCAN": "18097", "SCANS": "18097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9550000000-7f84b8647e055a39e4fc"}, "peaks": [[59.009602, 59.0], [59.012402, 720.0], [59.550701, 47.0], [63.297401, 54.0], [71.012398, 620.0], [72.283096, 60.0], [72.991501, 321.0], [73.027802, 88.0], [78.555801, 57.0], [84.832397, 59.0], [85.027802, 67.0], [89.018501, 75.0], [89.023102, 999.0], [97.027901, 66.0], [101.023102, 319.0], [113.022903, 210.0], [119.034302, 58.0], [125.023003, 306.0], [131.033707, 197.0], [131.070099, 128.0], [149.044693, 163.0], [165.055298, 117.0], [178.0634, 119.0], [196.073502, 84.0], [197.045197, 244.0], [211.097198, 628.0], [217.051407, 65.0], [239.056305, 676.0], [269.066589, 130.0], [293.087494, 301.0], [299.079102, 164.0], [343.10199, 94.0], [399.073608, 94.0], [401.125885, 93.0], [521.1698, 87.0], [551.181213, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 386.0379 Da; putative annotation: N/A; putative formula: C19H15O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339637", "EXTRACTSCAN": "18098", "SCANS": "18098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-3920000000-3b90090b0d6b513401f8"}, "peaks": [[78.957802, 59.0], [83.012802, 124.0], [85.028297, 193.0], [87.007599, 404.0], [88.011002, 24.0], [89.023201, 937.0], [96.044403, 145.0], [96.968498, 23.0], [99.007599, 100.0], [101.0233, 765.0], [102.026398, 76.0], [111.0075, 106.0], [113.0233, 323.0], [114.026703, 27.0], [115.039001, 34.0], [117.0186, 28.0], [119.033897, 393.0], [125.023499, 119.0], [128.0345, 32.0], [129.018295, 999.0], [130.021606, 62.0], [131.033997, 84.0], [142.013504, 68.0], [143.034103, 438.0], [146.045395, 117.0], [147.029099, 246.0], [149.044601, 81.0], [158.044907, 70.0], [161.044693, 197.0], [179.055496, 540.0], [180.058594, 60.0], [193.071198, 177.0], [202.034698, 23.0], [205.035507, 62.0], [220.082504, 63.0], [221.066895, 159.0], [223.045593, 333.0], [223.081207, 25.0], [224.004196, 209.0], [225.006302, 28.0], [243.035294, 150.0], [254.015503, 30.0], [263.077087, 76.0], [266.017212, 50.0], [284.026794, 223.0], [285.028809, 23.0], [323.027191, 72.0], [337.115112, 163.0], [341.108185, 30.0], [517.175476, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 192.0377 Da; putative annotation: N/A; putative formula: C7H13O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339638", "EXTRACTSCAN": "18099", "SCANS": "18099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-2901000000-c4d5bcb031b4ce4bb59c"}, "peaks": [[83.012497, 19.0], [85.028297, 162.0], [87.0075, 43.0], [89.023201, 671.0], [90.026604, 20.0], [95.012802, 26.0], [99.0075, 23.0], [101.0233, 360.0], [102.026604, 18.0], [103.918999, 21.0], [113.0233, 270.0], [116.927399, 28.0], [119.033897, 289.0], [125.023201, 23.0], [129.018097, 38.0], [131.033905, 20.0], [143.034103, 20.0], [145.028595, 44.0], [146.036499, 70.0], [147.028702, 24.0], [149.0233, 53.0], [149.044601, 23.0], [149.059601, 23.0], [150.031296, 158.0], [151.037704, 22.0], [153.018494, 19.0], [161.023804, 39.0], [161.0448, 35.0], [161.059799, 58.0], [162.031403, 172.0], [164.046997, 130.0], [165.054901, 999.0], [166.058304, 86.0], [177.054993, 264.0], [178.058502, 28.0], [179.035095, 38.0], [179.055801, 27.0], [179.070496, 307.0], [180.042099, 64.0], [180.073593, 38.0], [193.050095, 91.0], [195.065704, 343.0], [196.069504, 45.0], [209.029999, 22.0], [229.050095, 48.0], [312.1008, 74.0], [327.124115, 399.0], [328.127289, 84.0], [329.137695, 36.0], [491.192291, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 662.3 Da; putative annotation: N/A; putative formula: C33H42N8O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339639", "EXTRACTSCAN": "18100", "SCANS": "18100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-9800003110-3f99a46b3033841caeba"}, "peaks": [[55.017601, 173.0], [57.033199, 71.0], [58.004601, 65.0], [59.012501, 179.0], [59.271301, 55.0], [68.1101, 145.0], [68.996902, 93.0], [69.033203, 89.0], [71.012497, 672.0], [73.028198, 590.0], [77.3759, 49.0], [79.017502, 326.0], [83.012497, 411.0], [85.028198, 434.0], [85.999901, 70.0], [95.012604, 223.0], [96.913803, 52.0], [97.028297, 359.0], [99.0075, 779.0], [101.023102, 610.0], [109.028, 54.0], [113.023201, 870.0], [114.031303, 131.0], [115.038902, 118.0], [116.927597, 97.0], [124.0158, 262.0], [125.023499, 237.0], [127.038399, 71.0], [139.0392, 207.0], [143.033997, 350.0], [157.049896, 148.0], [161.044601, 786.0], [175.060501, 570.0], [249.096893, 187.0], [263.114899, 67.0], [305.125092, 91.0], [509.225006, 93.0], [629.262085, 72.0], [643.283691, 584.0], [657.299072, 71.0], [671.278381, 65.0], [685.294983, 364.0], [699.307617, 900.0], [717.31427, 274.0], [727.297974, 69.0], [745.309021, 186.0], [759.322021, 58.0], [777.336792, 408.0], [823.203613, 65.0], [823.345093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 810.2689 Da; putative annotation: N/A; putative formula: C49H38N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B5:scan:324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339640", "EXTRACTSCAN": "18101", "SCANS": "18101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-661f1d323f8f76079f6a"}, "peaks": [[54.249298, 11.0], [59.014, 106.0], [71.014099, 310.0], [85.0298, 123.0], [87.009102, 29.0], [89.024597, 321.0], [95.014099, 84.0], [96.960503, 203.0], [96.968002, 17.0], [98.9571, 16.0], [101.024902, 121.0], [113.016701, 10.0], [113.024902, 999.0], [119.0355, 151.0], [125.025002, 89.0], [131.035599, 26.0], [143.0354, 89.0], [149.0466, 21.0], [159.001801, 12.0], [161.046204, 453.0], [179.056793, 351.0], [216.909897, 13.0], [229.084106, 11.0], [305.089294, 40.0], [323.101898, 22.0], [341.109802, 74.0], [620.21991, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 72.021 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:2916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339641", "EXTRACTSCAN": "18102", "SCANS": "18102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9i-9320000000-6e715cf0d703d90ec812"}, "peaks": [[59.0135, 405.0], [59.866001, 50.0], [63.858601, 52.0], [68.995499, 236.0], [71.013702, 250.0], [79.957199, 649.0], [80.965103, 615.0], [89.024399, 999.0], [94.916801, 230.0], [96.959999, 610.0], [101.0243, 100.0], [101.943703, 51.0], [112.985298, 267.0], [113.0242, 95.0], [116.928101, 51.0], [119.034698, 79.0], [123.401604, 53.0], [123.986298, 54.0], [124.894501, 102.0], [136.894394, 109.0], [138.906906, 242.0], [174.997101, 305.0], [211.080902, 101.0], [250.994507, 213.0], [251.078094, 883.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 146.9956 Da; putative annotation: N/A; putative formula: C7HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:5942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339642", "EXTRACTSCAN": "18103", "SCANS": "18103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9300000000-c825ffceb38f706bc286"}, "peaks": [[58.005199, 138.0], [58.0056, 129.0], [59.012402, 183.0], [59.012798, 326.0], [59.013302, 443.0], [59.013699, 363.0], [59.014099, 214.0], [71.011703, 122.0], [71.012299, 388.0], [71.012802, 711.0], [71.013397, 999.0], [71.014, 860.0], [71.014503, 521.0], [71.015099, 207.0], [72.9925, 138.0], [72.993103, 128.0], [74.023499, 152.0], [74.024101, 233.0], [74.024696, 224.0], [74.025299, 141.0], [78.958099, 164.0], [78.958801, 201.0], [78.959503, 147.0], [86.023003, 284.0], [86.023697, 532.0], [86.024498, 761.0], [86.025299, 667.0], [86.026001, 405.0], [86.026802, 164.0], [89.022102, 121.0], [89.022903, 319.0], [89.023697, 531.0], [89.024498, 614.0], [89.025299, 432.0], [89.0261, 233.0], [96.969498, 125.0], [105.000702, 177.0], [105.001701, 209.0], [105.002701, 149.0], [115.000099, 129.0], [115.001297, 379.0], [115.002502, 642.0], [115.003601, 796.0], [115.004799, 593.0], [115.005997, 337.0], [115.007202, 111.0], [120.010803, 171.0], [120.0121, 249.0], [120.013298, 218.0], [120.014603, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 458.1634 Da; putative annotation: N/A; putative formula: C23H30N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_CordSerum:scan:1374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339643", "EXTRACTSCAN": "18104", "SCANS": "18104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-4910100000-e671e5314e76edbb4b0a"}, "peaks": [[59.0135, 42.0], [71.013802, 95.0], [73.029503, 151.0], [81.034302, 11.0], [83.013802, 101.0], [87.008598, 15.0], [88.988098, 70.0], [89.016098, 11.0], [89.024399, 508.0], [92.0634, 10.0], [97.029503, 117.0], [101.024399, 489.0], [113.024498, 47.0], [115.0401, 46.0], [119.035103, 59.0], [125.0243, 26.0], [131.035095, 16.0], [143.035004, 188.0], [145.050705, 302.0], [161.045593, 999.0], [179.056198, 209.0], [205.072098, 132.0], [221.066895, 66.0], [223.082306, 119.0], [265.093292, 141.0], [307.103912, 105.0], [385.134613, 66.0], [427.08551, 12.0], [427.145599, 406.0], [427.206207, 10.0], [469.158691, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 35.8763 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-5-423_IR02_059:scan:5163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339644", "EXTRACTSCAN": "18105", "SCANS": "18105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0101090000-17fe1e8f864ae3a02410"}, "peaks": [[89.0243, 60.0], [101.024498, 24.0], [113.024597, 23.0], [119.035301, 24.0], [143.0354, 20.0], [161.046402, 15.0], [179.056198, 61.0], [296.935913, 11.0], [341.1091, 209.0], [503.162415, 367.0], [539.04657, 43.0], [539.138489, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 43.0427 Da; putative annotation: N/A; putative formula: C2H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_Mayo032_pool_L_129_NEG_19Mar17_Lola-WCSH7906:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339645", "EXTRACTSCAN": "18106", "SCANS": "18106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-be393cc50f5af9e74ae2"}, "peaks": [[133.186401, 60.0], [143.199905, 362.0], [161.115005, 46.0], [162.054199, 999.0], [171.337204, 51.0], [173.266296, 39.0], [175.132797, 26.0], [187.103195, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Pyrimidinylmethanol (delta mass: 44.0264 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S3_W1:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339646", "EXTRACTSCAN": "18107", "SCANS": "18107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-1900000000-adc97d25158e08b530a4"}, "peaks": [[81.0457, 401.0], [95.025101, 48.0], [107.066299, 205.0], [108.050003, 206.0], [109.040802, 999.0], [123.063004, 823.0], [125.037201, 249.0], [135.056702, 403.0], [151.049606, 547.0], [153.101593, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 96.0145 Da; putative annotation: N/A; putative formula: C4H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_24_EMR_04_10_MD_Hilic_neg-EMR_04_10_MD:scan:1485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339647", "EXTRACTSCAN": "18108", "SCANS": "18108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0930000000-19663d0238401d2fc8f2"}, "peaks": [[46.995499, 43.0], [59.014301, 22.0], [72.009102, 24.0], [107.046501, 55.0], [114.0541, 61.0], [119.050003, 89.0], [120.052597, 221.0], [128.0327, 147.0], [134.058701, 33.0], [137.076797, 22.0], [143.036301, 11.0], [148.042404, 117.0], [163.039398, 123.0], [164.042297, 147.0], [171.076904, 13.0], [180.066498, 560.0], [180.520599, 64.0], [181.069702, 999.0], [205.160202, 96.0], [215.078995, 99.0], [233.195694, 44.0], [258.914886, 77.0], [259.069794, 77.0], [277.082092, 120.0], [277.117096, 335.0], [277.180908, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 354.132 Da; putative annotation: N/A; putative formula: C20H23N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:15041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339648", "EXTRACTSCAN": "18109", "SCANS": "18109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074j-5920000000-f55a16244667a6a95bfc"}, "peaks": [[54.1991, 91.0], [56.465, 95.0], [59.012402, 697.0], [61.7187, 105.0], [61.9869, 724.0], [71.012398, 491.0], [73.028099, 256.0], [85.028198, 238.0], [89.0233, 416.0], [92.174599, 258.0], [92.179802, 250.0], [101.023003, 447.0], [103.038902, 288.0], [116.971298, 212.0], [118.9646, 152.0], [119.033501, 310.0], [119.945801, 384.0], [125.022903, 362.0], [145.0495, 163.0], [146.960098, 451.0], [148.052307, 416.0], [154.479004, 126.0], [163.060104, 463.0], [165.088898, 134.0], [174.336395, 136.0], [174.955093, 999.0], [175.958298, 353.0], [176.9608, 343.0], [176.997406, 204.0], [242.943802, 377.0], [243.947601, 153.0], [257.790588, 134.0], [260.258392, 152.0], [271.060699, 239.0], [290.909393, 139.0], [298.253998, 146.0], [307.104187, 607.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.beta.-Naltrexol (delta mass: 145.1103 Da; putative annotation: N/A; putative formula: C7H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-4:scan:1809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339649", "EXTRACTSCAN": "18110", "SCANS": "18110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000g-0039000000-9cda9a7364e19d1391ba"}, "peaks": [[60.066502, 14.0], [60.069698, 10.0], [88.004097, 26.0], [100.077003, 20.0], [116.929001, 15.0], [126.092201, 110.0], [154.014999, 20.0], [196.098099, 31.0], [271.1698, 50.0], [298.144897, 383.0], [298.181213, 418.0], [299.14801, 84.0], [299.184296, 76.0], [322.993195, 28.0], [342.170502, 999.0], [342.207611, 125.0], [343.173706, 182.0], [343.210693, 23.0], [386.196808, 946.0], [387.200195, 214.0], [444.274811, 23.0], [469.27121, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 161.7241 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082794:20101205_26_neg_29:scan:679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339650", "EXTRACTSCAN": "18111", "SCANS": "18111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g3-1900000000-219ff0357477cb4fda74"}, "peaks": [[80.221901, 18.0], [83.896599, 18.0], [84.520302, 19.0], [85.0299, 54.0], [87.4981, 20.0], [89.025101, 570.0], [95.014702, 39.0], [101.025101, 466.0], [109.9291, 45.0], [111.023598, 20.0], [112.7994, 20.0], [113.0252, 754.0], [114.429703, 18.0], [115.041496, 25.0], [119.035698, 340.0], [124.968399, 20.0], [125.025101, 84.0], [128.565002, 20.0], [131.035294, 184.0], [131.073898, 20.0], [141.069794, 25.0], [143.035706, 630.0], [149.046707, 80.0], [161.046005, 332.0], [171.003799, 20.0], [179.056503, 999.0], [179.0737, 17.0], [196.919296, 100.0], [205.623703, 20.0], [243.209, 27.0], [247.954697, 19.0], [341.056396, 21.0], [341.110687, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 292.0217 Da; putative annotation: N/A; putative formula: C8H13N4O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:6782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339651", "EXTRACTSCAN": "18112", "SCANS": "18112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9882200000-02ddd177c0e61dbb2d66"}, "peaks": [[50.634399, 112.0], [54.595001, 113.0], [59.013, 339.0], [59.140999, 115.0], [63.232101, 121.0], [66.897003, 117.0], [68.809998, 116.0], [68.934502, 110.0], [71.0131, 210.0], [77.357101, 108.0], [80.1922, 118.0], [80.850998, 142.0], [85.063904, 103.0], [88.817596, 112.0], [89.023804, 626.0], [98.961098, 111.0], [101.023903, 276.0], [106.435799, 124.0], [107.434196, 119.0], [113.024696, 131.0], [125.024399, 358.0], [149.488495, 124.0], [161.045502, 148.0], [163.003403, 147.0], [169.014404, 256.0], [174.3414, 125.0], [179.055893, 249.0], [185.669098, 122.0], [186.562302, 126.0], [191.035004, 165.0], [206.321396, 153.0], [233.009506, 587.0], [237.746796, 133.0], [241.606293, 162.0], [264.159698, 128.0], [265.035095, 999.0], [275.019714, 203.0], [291.014801, 286.0], [300.999786, 340.0], [367.922791, 164.0], [394.699707, 132.0], [411.056885, 164.0], [435.943298, 144.0], [447.570312, 166.0], [465.107605, 132.0], [471.077209, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 192.0422 Da; putative annotation: N/A; putative formula: C10H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087006:20200206_DOM_Holl_RW_neg_2:scan:736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339652", "EXTRACTSCAN": "18113", "SCANS": "18113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-1469370000-055734e09ab325ab5aa8"}, "peaks": [[52.3311, 35.0], [54.026199, 35.0], [58.703899, 39.0], [61.834301, 36.0], [66.3284, 37.0], [68.0588, 37.0], [74.397598, 41.0], [76.666298, 41.0], [93.725197, 36.0], [112.936996, 81.0], [123.4561, 38.0], [129.231995, 46.0], [136.203995, 40.0], [143.900696, 209.0], [151.977295, 42.0], [152.173492, 39.0], [152.685501, 38.0], [175.872803, 168.0], [176.850006, 40.0], [191.106903, 75.0], [193.050095, 72.0], [206.263306, 40.0], [207.845306, 136.0], [209.045303, 99.0], [209.084702, 354.0], [220.761597, 36.0], [223.109604, 63.0], [235.0979, 70.0], [241.089294, 114.0], [253.089096, 126.0], [261.058014, 39.0], [272.797913, 143.0], [293.7854, 37.0], [300.466888, 40.0], [341.101105, 714.0], [363.9039, 37.0], [370.731689, 40.0], [385.091187, 813.0], [391.079895, 40.0], [395.118408, 40.0], [397.945099, 38.0], [440.63739, 39.0], [453.686493, 37.0], [457.304596, 42.0], [465.056091, 36.0], [489.1521, 448.0], [498.966187, 38.0], [533.152222, 131.0], [577.184692, 435.0], [577.250671, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 26.016 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:010_QC:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339653", "EXTRACTSCAN": "18114", "SCANS": "18114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-6980000000-e2fcd394d61fd2b84137"}, "peaks": [[52.689301, 42.0], [53.245701, 42.0], [55.430302, 52.0], [55.488098, 55.0], [58.6661, 54.0], [59.013699, 298.0], [59.694401, 43.0], [69.361099, 47.0], [71.013901, 287.0], [73.029602, 92.0], [77.940399, 45.0], [80.596603, 44.0], [83.573601, 45.0], [85.029503, 173.0], [87.008797, 232.0], [89.024597, 263.0], [90.991501, 126.0], [97.8703, 52.0], [98.084503, 40.0], [100.128098, 44.0], [101.024399, 391.0], [101.483803, 42.0], [113.024696, 120.0], [113.035698, 84.0], [123.198799, 43.0], [125.102303, 47.0], [128.397705, 42.0], [145.487595, 42.0], [147.029999, 140.0], [150.1548, 42.0], [157.013306, 197.0], [161.0457, 74.0], [172.398499, 44.0], [175.048904, 64.0], [189.028107, 820.0], [192.052399, 41.0], [193.073196, 212.0], [193.098206, 62.0], [193.134796, 69.0], [197.006195, 46.0], [207.038895, 999.0], [209.547501, 46.0], [220.506195, 48.0], [224.248001, 44.0], [230.604507, 46.0], [236.869995, 192.0], [237.049896, 297.0], [237.061096, 78.0], [237.0979, 158.0], [237.124695, 497.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 386.1243 Da; putative annotation: N/A; putative formula: C16H23N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C7_GC7_01_8320:scan:274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339654", "EXTRACTSCAN": "18115", "SCANS": "18115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0957000000-92187eb264d283d4436a"}, "peaks": [[79.956497, 79.0], [85.024399, 68.0], [101.019897, 48.0], [113.026398, 113.0], [125.027702, 127.0], [130.551498, 34.0], [130.752197, 90.0], [131.345901, 29.0], [136.013199, 37.0], [143.0242, 53.0], [143.043793, 174.0], [149.042206, 100.0], [155.033295, 78.0], [161.044998, 442.0], [162.029907, 98.0], [179.055405, 999.0], [179.873199, 64.0], [180.059006, 59.0], [203.060303, 46.0], [221.064499, 587.0], [231.072495, 59.0], [245.065094, 189.0], [251.077103, 37.0], [263.078094, 154.0], [266.078705, 59.0], [279.067291, 29.0], [280.064514, 99.0], [291.069489, 42.0], [292.029388, 49.0], [295.938202, 36.0], [297.072113, 88.0], [305.089386, 25.0], [309.075714, 59.0], [312.093292, 51.0], [322.082214, 53.0], [323.105804, 424.0], [324.094513, 93.0], [327.125488, 549.0], [328.133698, 58.0], [337.097687, 60.0], [338.800598, 40.0], [339.121185, 436.0], [341.117188, 48.0], [357.149689, 78.0], [381.126709, 35.0], [383.119507, 28.0], [387.148987, 35.0], [501.184692, 37.0], [681.255188, 75.0], [727.229126, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 159.0288 Da; putative annotation: N/A; putative formula: C5H9N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-07-ESIneg_01_30830:scan:392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339655", "EXTRACTSCAN": "18116", "SCANS": "18116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-4937240000-1f6fd33b5aecec850028"}, "peaks": [[71.012604, 581.0], [84.979698, 139.0], [87.491501, 225.0], [89.0242, 341.0], [101.0261, 248.0], [110.050499, 147.0], [132.048996, 310.0], [158.023895, 527.0], [159.029099, 271.0], [161.024994, 294.0], [175.027405, 263.0], [176.035004, 325.0], [189.478394, 248.0], [278.064514, 356.0], [278.188599, 287.0], [278.439789, 186.0], [279.670807, 139.0], [338.089813, 798.0], [338.399292, 170.0], [338.90741, 155.0], [339.09549, 341.0], [380.105896, 302.0], [381.10141, 279.0], [387.957001, 155.0], [440.120911, 333.0], [499.792999, 155.0], [499.879211, 209.0], [500.145996, 999.0], [500.220612, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 340.102 Da; putative annotation: N/A; putative formula: C13H16N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339656", "EXTRACTSCAN": "18117", "SCANS": "18117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-2900000000-fbcb26aa5b97dd850f4e"}, "peaks": [[50.1744, 15.0], [51.086498, 16.0], [52.6441, 16.0], [59.012402, 32.0], [59.9837, 17.0], [65.091103, 15.0], [71.012199, 137.0], [73.028, 69.0], [77.660797, 16.0], [83.012299, 18.0], [85.028603, 19.0], [87.007202, 24.0], [89.023003, 262.0], [97.028198, 41.0], [101.023003, 520.0], [113.023201, 215.0], [119.033897, 81.0], [125.023499, 24.0], [131.034103, 150.0], [143.0336, 35.0], [145.645798, 20.0], [149.044601, 154.0], [153.917099, 16.0], [154.060593, 30.0], [160.2052, 18.0], [161.044693, 262.0], [166.002701, 20.0], [166.017197, 999.0], [167.020294, 71.0], [179.055893, 141.0], [188.611496, 17.0], [191.055695, 91.0], [221.066605, 118.0], [243.037506, 21.0], [275.629608, 18.0], [279.080292, 17.0], [293.088501, 27.0], [312.026703, 67.0], [322.622192, 18.0], [334.121613, 18.0], [353.110809, 71.0], [358.101501, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 61.0393 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Mock_24hr_2_PLipid_041_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:7316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339657", "EXTRACTSCAN": "18118", "SCANS": "18118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-6726a71c24b0ef78f2c9"}, "peaks": [[167.092499, 350.0], [187.940704, 446.0], [191.094696, 395.0], [192.0737, 999.0], [205.007202, 212.0], [205.969803, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 192.0576 Da; putative annotation: N/A; putative formula: C14H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_20RM_BESC-258-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run791:scan:1739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339658", "EXTRACTSCAN": "18119", "SCANS": "18119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fer-0019230000-d533ba84cd2faafa271d"}, "peaks": [[71.013802, 11.0], [113.024597, 18.0], [145.029602, 95.0], [157.050797, 11.0], [163.040207, 34.0], [174.032303, 12.0], [177.940796, 26.0], [191.071503, 17.0], [192.964294, 51.0], [202.027405, 19.0], [202.078796, 72.0], [205.050705, 116.0], [229.050598, 11.0], [235.061295, 17.0], [265.071686, 23.0], [279.066315, 19.0], [282.089813, 22.0], [287.053589, 13.0], [293.087708, 43.0], [294.053406, 11.0], [294.089813, 44.0], [297.113403, 21.0], [301.092896, 73.0], [304.074188, 14.0], [308.069092, 16.0], [309.076904, 41.0], [319.103302, 11.0], [320.069, 13.0], [322.084686, 46.0], [323.056091, 37.0], [323.09259, 24.0], [326.079712, 18.0], [327.123596, 14.0], [335.092499, 30.0], [338.079712, 139.0], [341.085693, 25.0], [341.103088, 267.0], [353.102997, 901.0], [356.090088, 73.0], [371.113495, 999.0], [395.113586, 45.0], [465.140289, 19.0], [487.057587, 31.0], [487.121887, 864.0], [503.155914, 26.0], [515.155823, 132.0], [533.06842, 11.0], [533.12793, 42.0], [533.166199, 724.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 436.222 Da; putative annotation: N/A; putative formula: C23H36N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_56:scan:1128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339659", "EXTRACTSCAN": "18120", "SCANS": "18120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000190000-bb3a125c77a09d51af1f"}, "peaks": [[350.234985, 882.0], [418.206512, 729.0], [435.216095, 279.0], [543.326416, 518.0], [557.250183, 135.0], [558.274475, 778.0], [558.27832, 792.0], [558.281982, 670.0], [558.281982, 693.0], [558.285828, 410.0], [558.285828, 572.0], [559.277283, 747.0], [559.281006, 927.0], [586.268494, 999.0], [586.280029, 396.0], [586.28772, 472.0], [587.292175, 171.0], [588.478699, 315.0], [604.285217, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 138.0684 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S74_neg_1:scan:923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339660", "EXTRACTSCAN": "18121", "SCANS": "18121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8924000000-204f61d1f8d2f5d14b47"}, "peaks": [[57.0336, 266.0], [59.012901, 358.0], [71.012802, 306.0], [71.0494, 175.0], [72.992302, 172.0], [73.028397, 406.0], [75.007896, 168.0], [78.9179, 154.0], [79.956497, 314.0], [80.915802, 130.0], [80.964203, 583.0], [83.049103, 124.0], [85.028603, 469.0], [87.007797, 302.0], [87.044296, 160.0], [89.0233, 137.0], [97.028702, 162.0], [99.044296, 297.0], [101.0233, 999.0], [103.038902, 152.0], [107.049698, 121.0], [109.065002, 176.0], [111.044296, 184.0], [113.023804, 106.0], [113.060097, 189.0], [115.039299, 108.0], [121.029404, 102.0], [121.065102, 189.0], [123.044403, 241.0], [125.059799, 276.0], [127.039299, 129.0], [135.043594, 110.0], [135.080902, 124.0], [137.059998, 262.0], [139.075699, 230.0], [149.097198, 174.0], [151.075806, 199.0], [153.091797, 183.0], [155.070099, 115.0], [165.092194, 120.0], [181.086899, 376.0], [221.081696, 702.0], [221.297195, 317.0], [255.125107, 110.0], [283.1185, 134.0], [301.006409, 107.0], [301.040985, 357.0], [301.078094, 817.0], [301.127594, 813.0], [301.165894, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_010:scan:444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339661", "EXTRACTSCAN": "18122", "SCANS": "18122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9300000000-b3d26ff627a66afad838"}, "peaks": [[52.2299, 212.0], [59.012699, 999.0], [71.012802, 689.0], [72.991798, 955.0], [73.028603, 319.0], [81.033501, 242.0], [83.049202, 457.0], [85.028198, 510.0], [87.007401, 676.0], [89.023697, 184.0], [91.5149, 204.0], [95.048599, 240.0], [99.043297, 390.0], [101.022598, 203.0], [109.027397, 541.0], [111.042397, 232.0], [123.332603, 183.0], [125.060204, 241.0], [127.038498, 519.0], [145.049194, 312.0], [231.621902, 197.0], [242.994003, 197.0], [248.276306, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 42.0203 Da; putative annotation: N/A; putative formula: CH2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097164_n:scan:3782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339662", "EXTRACTSCAN": "18123", "SCANS": "18123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-3960000000-89395c6f4bdfd6c1f696"}, "peaks": [[52.370098, 96.0], [53.292999, 108.0], [53.8853, 85.0], [57.890301, 99.0], [62.536098, 94.0], [65.012901, 160.0], [66.008202, 271.0], [66.859299, 112.0], [67.752403, 104.0], [76.917297, 97.0], [82.039398, 252.0], [85.110397, 109.0], [106.039703, 999.0], [107.034897, 326.0], [116.9944, 153.0], [120.055496, 195.0], [121.050697, 242.0], [131.035202, 160.0], [132.055099, 133.0], [133.050797, 172.0], [147.066299, 149.0], [157.050705, 218.0], [159.066299, 152.0], [171.066193, 176.0], [172.061707, 214.0], [178.991592, 269.0], [184.061203, 158.0], [198.078201, 355.0], [198.998398, 166.0], [201.090195, 244.0], [206.986694, 280.0], [207.0056, 199.0], [225.0914, 253.0], [226.993103, 314.0], [240.103195, 253.0], [247.001007, 363.0], [266.984711, 624.0], [267.113495, 405.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:49_b1t4_Nrp:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339663", "EXTRACTSCAN": "18124", "SCANS": "18124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290000000-c8f710fe2fe3736651c0"}, "peaks": [[59.506599, 14.0], [64.567001, 13.0], [71.707497, 15.0], [79.956497, 14.0], [95.060204, 39.0], [99.7621, 14.0], [107.049301, 27.0], [111.055099, 66.0], [116.9263, 15.0], [118.065399, 29.0], [119.0494, 16.0], [123.032303, 18.0], [133.028397, 34.0], [140.058594, 35.0], [140.605194, 14.0], [162.078094, 24.0], [163.039902, 28.0], [188.057602, 81.0], [199.087204, 25.0], [204.065994, 61.0], [213.103195, 33.0], [216.089706, 81.0], [229.098297, 281.0], [231.1138, 999.0], [245.093597, 27.0], [257.094086, 36.0], [275.103912, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 286.0839 Da; putative annotation: N/A; putative formula: C16H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339664", "EXTRACTSCAN": "18125", "SCANS": "18125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1953000000-43d7e88745414454af91"}, "peaks": [[83.013802, 16.0], [85.029404, 51.0], [87.008698, 21.0], [89.024399, 274.0], [92.026802, 23.0], [93.034599, 56.0], [95.013901, 29.0], [97.029503, 35.0], [101.024399, 217.0], [107.050301, 82.0], [108.021698, 207.0], [113.024498, 152.0], [119.035004, 222.0], [121.029503, 430.0], [123.045197, 416.0], [125.024498, 224.0], [131.035004, 46.0], [133.029602, 18.0], [135.008804, 105.0], [136.016602, 27.0], [143.035004, 80.0], [149.045593, 30.0], [151.0401, 138.0], [161.045593, 100.0], [167.035004, 34.0], [173.5, 21.0], [179.035004, 50.0], [179.056198, 273.0], [194.058502, 66.0], [195.044998, 16.0], [197.060806, 29.0], [202.078796, 107.0], [202.095993, 23.0], [202.100494, 15.0], [209.082001, 168.0], [213.092194, 30.0], [221.066696, 214.0], [224.048004, 42.0], [225.055801, 307.0], [227.071503, 29.0], [239.071701, 23.0], [242.058502, 29.0], [245.066696, 17.0], [257.082001, 870.0], [263.077301, 95.0], [323.098389, 999.0], [419.134888, 78.0], [419.171295, 75.0], [473.130096, 37.0], [581.187683, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 495.3923 Da; putative annotation: N/A; putative formula: C29H53NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.448000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097042_n:scan:2557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339665", "EXTRACTSCAN": "18126", "SCANS": "18126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-7900212000-77367e986f4eb542f2f9"}, "peaks": [[59.012199, 996.0], [71.012299, 467.0], [74.095001, 340.0], [89.022903, 999.0], [95.494003, 357.0], [101.022903, 777.0], [112.984001, 571.0], [117.094902, 302.0], [119.033401, 410.0], [130.920807, 433.0], [152.367401, 353.0], [153.131897, 330.0], [165.511398, 376.0], [180.703995, 354.0], [410.816986, 397.0], [494.388611, 487.0], [567.986084, 508.0], [672.526428, 442.0], [674.453186, 478.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 244.0738 Da; putative annotation: N/A; putative formula: C14H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339666", "EXTRACTSCAN": "18127", "SCANS": "18127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9750100000-467acc7c0eec6c17acfc"}, "peaks": [[57.033199, 64.0], [59.012501, 444.0], [67.017502, 17.0], [69.033203, 111.0], [71.012497, 267.0], [72.991699, 69.0], [73.028099, 46.0], [75.007401, 149.0], [83.012497, 20.0], [85.028099, 462.0], [87.007301, 135.0], [89.022903, 78.0], [95.012398, 134.0], [97.028, 75.0], [99.007401, 186.0], [101.022903, 20.0], [103.002296, 64.0], [109.028, 38.0], [111.007202, 14.0], [113.023102, 450.0], [115.002502, 83.0], [117.017998, 82.0], [123.0439, 14.0], [129.018005, 46.0], [135.044006, 95.0], [137.059494, 26.0], [147.044205, 57.0], [157.012497, 15.0], [159.043594, 13.0], [161.059402, 32.0], [171.080795, 35.0], [173.059998, 282.0], [174.067703, 30.0], [175.024597, 57.0], [175.075195, 28.0], [187.074905, 17.0], [188.047394, 13.0], [189.055298, 111.0], [189.091293, 101.0], [199.075607, 134.0], [201.055298, 125.0], [202.062195, 15.0], [215.071106, 68.0], [217.086594, 239.0], [233.082794, 15.0], [261.076996, 999.0], [261.108612, 34.0], [301.069305, 12.0], [327.044708, 14.0], [437.107788, 369.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 504.1695 Da; putative annotation: N/A; putative formula: C21H33N2O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_QCMix_Neg_MS2:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339667", "EXTRACTSCAN": "18128", "SCANS": "18128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0300090000-0a27b30eefc210138a0a"}, "peaks": [[101.023804, 46.0], [113.023903, 31.0], [119.0345, 12.0], [143.0345, 24.0], [161.045197, 38.0], [178.276596, 11.0], [179.055603, 201.0], [221.065903, 119.0], [323.097687, 25.0], [341.108612, 30.0], [503.160309, 999.0], [504.163788, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 143.0476 Da; putative annotation: N/A; putative formula: C8H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339668", "EXTRACTSCAN": "18129", "SCANS": "18129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-a50ed51b7032acb8398a"}, "peaks": [[144.041107, 589.0], [160.036606, 993.0], [161.0354, 498.0], [162.059006, 999.0], [188.033295, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 306.1316 Da; putative annotation: N/A; putative formula: C13H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339669", "EXTRACTSCAN": "18130", "SCANS": "18130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9600000000-8ba3ff2f27cbadf3249f"}, "peaks": [[52.0527, 44.0], [57.465698, 54.0], [59.012501, 403.0], [71.012398, 410.0], [72.991402, 109.0], [73.028099, 62.0], [74.371803, 43.0], [79.321503, 39.0], [80.640297, 46.0], [85.028297, 113.0], [87.033302, 46.0], [89.023003, 999.0], [99.007301, 88.0], [100.8871, 47.0], [101.023003, 271.0], [112.983902, 135.0], [113.022598, 105.0], [119.033699, 112.0], [121.507896, 48.0], [131.033997, 271.0], [141.066696, 51.0], [148.259705, 58.0], [149.044006, 178.0], [172.966599, 53.0], [179.055405, 49.0], [180.066498, 42.0], [181.857605, 47.0], [181.873001, 70.0], [191.054993, 241.0], [199.157593, 64.0], [299.962097, 61.0], [300.208801, 43.0], [300.577209, 56.0], [409.094788, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 511.1686 Da; putative annotation: N/A; putative formula: C36H21N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "600.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:3693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339670", "EXTRACTSCAN": "18131", "SCANS": "18131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9700000000-7eae8f8471491369ad2d"}, "peaks": [[58.005402, 134.0], [59.013199, 532.0], [71.013397, 999.0], [72.992699, 178.0], [73.155403, 59.0], [85.029198, 172.0], [87.008698, 79.0], [89.0242, 980.0], [93.9869, 55.0], [95.013702, 82.0], [101.024101, 369.0], [108.045898, 65.0], [110.714996, 61.0], [113.024803, 325.0], [113.156601, 64.0], [113.474998, 60.0], [119.034897, 417.0], [121.029404, 165.0], [123.045097, 417.0], [128.198196, 51.0], [134.025208, 267.0], [143.035004, 84.0], [152.034805, 323.0], [179.056305, 128.0], [389.18869, 60.0], [400.533508, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxynojirimycin (delta mass: 145.0537 Da; putative annotation: 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone; putative formula: C9H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:1954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339671", "EXTRACTSCAN": "18132", "SCANS": "18132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1942000000-f1126bba468217874cf8"}, "peaks": [[59.012798, 62.0], [73.028603, 63.0], [79.956299, 67.0], [80.964302, 79.0], [85.028603, 39.0], [91.054298, 34.0], [97.028397, 40.0], [111.044197, 39.0], [112.039497, 286.0], [116.0495, 34.0], [118.0653, 287.0], [127.050499, 182.0], [128.0345, 126.0], [147.0448, 40.0], [162.047806, 46.0], [162.055496, 999.0], [163.058594, 104.0], [163.075806, 34.0], [164.070908, 48.0], [175.076202, 36.0], [177.091599, 54.0], [177.127594, 34.0], [179.071198, 33.0], [189.091995, 47.0], [201.127594, 47.0], [203.1073, 48.0], [211.010101, 39.0], [213.103195, 87.0], [214.087799, 37.0], [219.065796, 47.0], [219.102707, 61.0], [219.138794, 61.0], [220.134094, 33.0], [221.118103, 67.0], [231.065903, 32.0], [231.114197, 35.0], [233.118103, 46.0], [257.093201, 162.0], [262.109314, 39.0], [263.09259, 78.0], [263.128998, 94.0], [264.123993, 48.0], [265.108795, 79.0], [275.104492, 134.0], [306.100494, 97.0], [306.136108, 80.0], [307.083191, 201.0], [307.118805, 244.0], [307.13269, 118.0], [307.155792, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 160.0358 Da; putative annotation: D-Gluconic acid, .delta.-lactone; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-rf:scan:4031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339672", "EXTRACTSCAN": "18133", "SCANS": "18133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9732000000-29769a081608928f6fb1"}, "peaks": [[44.992298, 250.0], [55.024502, 214.0], [57.029499, 214.0], [59.012001, 999.0], [61.986198, 500.0], [67.050499, 214.0], [68.990799, 214.0], [71.009598, 749.0], [73.028801, 214.0], [75.003197, 250.0], [78.917397, 214.0], [80.962997, 214.0], [81.064201, 214.0], [83.008003, 214.0], [85.024002, 749.0], [86.7994, 214.0], [87.0392, 214.0], [89.0224, 999.0], [99.042397, 214.0], [100.073097, 214.0], [101.025703, 214.0], [107.083504, 214.0], [109.028, 214.0], [113.024597, 999.0], [114.969299, 250.0], [119.0326, 250.0], [123.996101, 214.0], [125.043701, 250.0], [141.016006, 250.0], [159.005997, 500.0], [174.992905, 999.0], [179.057999, 250.0], [190.036697, 214.0], [192.987, 500.0], [216.990005, 250.0], [229.957794, 214.0], [235.182999, 214.0], [248.966095, 250.0], [258.96579, 214.0], [260.950806, 214.0], [261.0802, 214.0], [263.123413, 214.0], [279.245911, 250.0], [285.150391, 214.0], [295.147095, 250.0], [302.953308, 214.0], [321.14151, 250.0], [338.992615, 214.0], [339.196991, 999.0], [339.326385, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 658.3937 Da; putative annotation: N/A; putative formula: C45H55O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.439000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339673", "EXTRACTSCAN": "18134", "SCANS": "18134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w39-4910000000-2e27845fb2ecc9f9a82b"}, "peaks": [[58.004601, 28.0], [58.608101, 11.0], [59.012501, 179.0], [66.102203, 14.0], [66.882599, 14.0], [70.930801, 12.0], [71.012497, 177.0], [72.991798, 22.0], [73.028297, 11.0], [83.984596, 11.0], [85.028198, 287.0], [87.0438, 378.0], [89.023003, 301.0], [101.059502, 999.0], [113.023201, 742.0], [113.058998, 16.0], [115.075203, 133.0], [119.9161, 16.0], [125.059799, 64.0], [131.033905, 740.0], [141.414307, 11.0], [143.070404, 270.0], [149.044693, 42.0], [155.070297, 27.0], [173.080795, 84.0], [208.2836, 14.0], [225.185593, 306.0], [233.102798, 155.0], [251.674301, 13.0], [275.541412, 13.0], [319.138489, 37.0], [381.17749, 12.0], [527.323486, 56.0], [629.392883, 34.0], [687.835388, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 206.0436 Da; putative annotation: N/A; putative formula: C8H14O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339674", "EXTRACTSCAN": "18135", "SCANS": "18135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9633000000-bcefabacdd0a1c6ebf87"}, "peaks": [[59.013, 743.0], [61.987499, 227.0], [71.0131, 397.0], [71.271004, 188.0], [75.007698, 339.0], [78.958298, 176.0], [89.023499, 999.0], [101.023697, 429.0], [101.713203, 285.0], [113.022797, 195.0], [116.928101, 596.0], [119.033699, 286.0], [126.7257, 208.0], [133.049896, 341.0], [222.227707, 250.0], [262.892914, 204.0], [264.991486, 225.0], [267.007812, 681.0], [310.997986, 298.0], [357.087006, 469.0], [357.133911, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 257.067 Da; putative annotation: N/A; putative formula: C7H16NO7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:4059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339675", "EXTRACTSCAN": "18136", "SCANS": "18136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9840000000-34b47b2809de22f551ca"}, "peaks": [[59.0131, 117.0], [59.013401, 150.0], [59.013599, 137.0], [71.013199, 161.0], [71.013496, 304.0], [71.013802, 255.0], [71.014099, 129.0], [72.992599, 155.0], [72.992897, 190.0], [72.993202, 171.0], [72.9935, 111.0], [79.956398, 121.0], [79.956703, 278.0], [79.9571, 449.0], [79.957397, 473.0], [79.957802, 299.0], [79.958099, 132.0], [80.964302, 215.0], [80.9646, 443.0], [80.964996, 682.0], [80.965302, 667.0], [80.965698, 415.0], [80.966003, 184.0], [89.023903, 134.0], [89.0243, 190.0], [89.024696, 192.0], [89.025101, 140.0], [100.039299, 148.0], [100.039803, 294.0], [100.040298, 431.0], [100.040703, 380.0], [100.041199, 227.0], [101.023399, 219.0], [101.023903, 393.0], [101.0243, 518.0], [101.024803, 397.0], [101.025299, 223.0], [119.033096, 127.0], [119.033699, 413.0], [119.034302, 714.0], [119.034897, 904.0], [119.0355, 677.0], [119.036102, 380.0], [256.053894, 172.0], [256.055786, 480.0], [256.0578, 815.0], [256.059692, 999.0], [256.061615, 737.0], [256.063599, 413.0], [256.065613, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 140.0588 Da; putative annotation: N/A; putative formula: C6H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:4891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339676", "EXTRACTSCAN": "18137", "SCANS": "18137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9600000000-8aa4b21f7ebfe0101976"}, "peaks": [[59.013199, 134.0], [59.013401, 195.0], [59.013599, 173.0], [59.013802, 104.0], [71.012901, 305.0], [71.013199, 618.0], [71.013496, 949.0], [71.013802, 932.0], [71.014099, 593.0], [71.014397, 279.0], [72.992599, 99.0], [72.992897, 131.0], [72.993202, 102.0], [73.029099, 134.0], [73.029404, 168.0], [73.029701, 123.0], [83.013603, 148.0], [83.014, 172.0], [83.014397, 121.0], [85.028999, 118.0], [85.029297, 186.0], [85.029701, 196.0], [85.030098, 129.0], [89.023903, 183.0], [89.0243, 280.0], [89.024696, 273.0], [89.025101, 172.0], [95.061203, 134.0], [95.061699, 162.0], [95.062103, 117.0], [97.028801, 106.0], [97.029198, 167.0], [97.029701, 173.0], [97.030098, 114.0], [101.023399, 204.0], [101.023804, 370.0], [101.0243, 512.0], [101.024803, 427.0], [101.025299, 254.0], [113.023804, 120.0], [113.024399, 156.0], [113.024902, 117.0], [139.048904, 119.0], [139.049698, 397.0], [139.0504, 720.0], [139.051193, 999.0], [139.052002, 840.0], [139.052795, 503.0], [139.053604, 192.0], [161.045593, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 67.0054 Da; putative annotation: N/A; putative formula: C3HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-2-E027_IR002_278:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339677", "EXTRACTSCAN": "18138", "SCANS": "18138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9400000000-622c053cffb7c2f2cf7e"}, "peaks": [[57.033001, 61.0], [71.0121, 30.0], [84.007301, 999.0], [85.027901, 53.0], [99.007103, 73.0], [129.017807, 501.0], [177.039505, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 342.1161 Da; putative annotation: N/A; putative formula: C12H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B11_Apple_Apple2:scan:52", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339678", "EXTRACTSCAN": "18139", "SCANS": "18139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9800000000-0b1a9fbfef4e1a7cb813"}, "peaks": [[57.033699, 19.0], [59.013, 22.0], [71.013496, 16.0], [85.029503, 21.0], [87.008102, 999.0], [103.004204, 26.0], [129.019699, 123.0], [159.029602, 22.0], [176.998001, 12.0], [177.040405, 823.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 129.0429 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-38_NEG:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339679", "EXTRACTSCAN": "18140", "SCANS": "18140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-0956100000-532f8bbaf45f9f86fdd8"}, "peaks": [[124.410301, 54.0], [127.951202, 58.0], [129.616806, 59.0], [131.320404, 63.0], [143.034897, 74.0], [161.045807, 962.0], [177.566101, 57.0], [178.472595, 65.0], [179.056702, 532.0], [206.273193, 95.0], [212.150101, 62.0], [221.067001, 402.0], [225.225906, 58.0], [233.617996, 59.0], [263.077606, 259.0], [272.523285, 59.0], [281.088806, 161.0], [340.159485, 69.0], [340.987701, 158.0], [341.079315, 198.0], [341.109802, 999.0], [362.822998, 65.0], [427.1138, 178.0], [433.475586, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 338.084 Da; putative annotation: N/A; putative formula: C17H14N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339680", "EXTRACTSCAN": "18141", "SCANS": "18141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rj-9410000000-73fa02e859a79ce47662"}, "peaks": [[50.537701, 115.0], [51.592201, 117.0], [54.2243, 128.0], [54.993599, 112.0], [59.013199, 875.0], [59.104, 114.0], [59.186001, 109.0], [65.409203, 129.0], [68.287201, 109.0], [71.013199, 485.0], [71.358002, 134.0], [74.113899, 144.0], [85.029099, 332.0], [87.008301, 504.0], [89.024002, 999.0], [92.927696, 126.0], [93.234703, 136.0], [94.966301, 128.0], [95.013496, 229.0], [96.493698, 139.0], [96.959801, 467.0], [96.969299, 840.0], [97.108101, 128.0], [101.0242, 728.0], [103.441498, 147.0], [111.087502, 116.0], [113.024399, 878.0], [119.034698, 401.0], [122.068398, 137.0], [122.864197, 130.0], [123.643997, 126.0], [136.149994, 134.0], [146.650696, 130.0], [179.056, 287.0], [216.928299, 341.0], [293.088013, 402.0], [337.076691, 199.0], [341.110687, 166.0], [499.735992, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 331.1385 Da; putative annotation: N/A; putative formula: C16H22N5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_67:scan:1266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339681", "EXTRACTSCAN": "18142", "SCANS": "18142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9600000000-5bfa108e801648df5256"}, "peaks": [[58.029301, 61.0], [59.013302, 386.0], [71.013298, 999.0], [72.992599, 111.0], [74.393898, 18.0], [83.013298, 22.0], [86.483398, 15.0], [89.023903, 335.0], [112.039703, 188.0], [113.071999, 16.0], [115.002998, 55.0], [124.039803, 202.0], [133.013702, 554.0], [138.055603, 99.0], [139.050797, 27.0], [140.034607, 56.0], [153.066895, 24.0], [154.078094, 14.0], [155.082504, 36.0], [157.0616, 49.0], [166.050903, 78.0], [183.077103, 75.0], [392.249908, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 184.0732 Da; putative annotation: N/A; putative formula: C9H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E3:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339682", "EXTRACTSCAN": "18143", "SCANS": "18143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o9-6910000000-6734e0444c9ecfd6cfd6"}, "peaks": [[53.472401, 82.0], [54.887501, 92.0], [57.033798, 278.0], [59.013199, 388.0], [60.526901, 77.0], [71.013298, 438.0], [73.028999, 106.0], [79.578102, 88.0], [82.814796, 103.0], [85.029297, 99.0], [89.0242, 345.0], [99.044998, 334.0], [101.0243, 314.0], [105.4189, 85.0], [113.024803, 215.0], [141.092606, 105.0], [153.019302, 157.0], [158.577499, 86.0], [161.045502, 303.0], [162.375198, 107.0], [163.443802, 97.0], [168.042801, 656.0], [183.066299, 999.0], [185.081802, 265.0], [202.421097, 89.0], [221.103394, 198.0], [241.020493, 122.0], [242.348404, 92.0], [247.436096, 98.0], [357.054504, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339683", "EXTRACTSCAN": "18144", "SCANS": "18144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9440000000-38d34a133bbf60825a13"}, "peaks": [[56.7258, 76.0], [57.0336, 103.0], [59.012901, 442.0], [69.033401, 76.0], [70.227203, 69.0], [71.012802, 556.0], [71.048897, 102.0], [72.992104, 189.0], [73.028603, 511.0], [75.007599, 198.0], [80.6418, 78.0], [83.0494, 117.0], [85.028397, 533.0], [87.0075, 143.0], [87.044296, 129.0], [89.023399, 623.0], [97.028503, 126.0], [99.0438, 234.0], [101.023201, 217.0], [101.059402, 84.0], [103.486298, 78.0], [109.064903, 97.0], [111.006203, 82.0], [111.043999, 237.0], [113.023102, 128.0], [114.759804, 73.0], [115.038696, 275.0], [115.666603, 80.0], [127.038498, 81.0], [129.054901, 136.0], [139.039001, 105.0], [183.064194, 104.0], [191.056503, 352.0], [201.076508, 190.0], [225.617996, 120.0], [231.087296, 273.0], [248.940598, 118.0], [248.972702, 279.0], [249.060303, 193.0], [249.097198, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 240.0791 Da; putative annotation: N/A; putative formula: C7H18N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339684", "EXTRACTSCAN": "18145", "SCANS": "18145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0119210000-62f8a14e93fe6392860d"}, "peaks": [[119.049797, 14.0], [123.044601, 32.0], [125.023598, 37.0], [137.059799, 11.0], [139.039703, 23.0], [153.055099, 12.0], [165.055298, 33.0], [167.034195, 134.0], [173.545395, 106.0], [179.034302, 22.0], [179.070404, 16.0], [181.050201, 13.0], [189.054596, 24.0], [197.0448, 29.0], [207.065094, 19.0], [209.044907, 198.0], [221.045197, 21.0], [223.059692, 12.0], [239.055603, 92.0], [251.055405, 37.0], [263.056091, 16.0], [269.065704, 27.0], [273.076202, 47.0], [281.066711, 15.0], [285.075592, 12.0], [315.086914, 175.0], [316.088715, 11.0], [327.086914, 74.0], [329.102509, 10.0], [341.101715, 22.0], [345.097809, 87.0], [357.097504, 999.0], [358.101105, 81.0], [369.09729, 47.0], [387.108307, 731.0], [388.111786, 63.0], [399.108307, 57.0], [417.118896, 215.0], [417.181213, 11.0], [418.124207, 20.0], [429.119507, 19.0], [459.1297, 80.0], [477.140411, 304.0], [477.218201, 10.0], [478.143707, 33.0], [489.139801, 55.0], [507.150391, 32.0], [551.213623, 26.0], [579.172913, 35.0], [597.182373, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 566.1616 Da; putative annotation: N/A; putative formula: C23H30N6O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC112:scan:408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339685", "EXTRACTSCAN": "18146", "SCANS": "18146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9a-7921210200-75cb8feab62b79962a01"}, "peaks": [[59.0121, 164.0], [64.550499, 78.0], [68.5028, 74.0], [71.012199, 215.0], [73.027802, 493.0], [73.822601, 79.0], [74.754601, 96.0], [78.375397, 83.0], [83.0121, 151.0], [89.022697, 391.0], [91.905296, 205.0], [96.788498, 77.0], [97.028, 118.0], [101.022903, 710.0], [103.0382, 80.0], [107.25, 82.0], [113.023003, 113.0], [117.378098, 78.0], [119.033699, 127.0], [131.034393, 95.0], [140.126297, 85.0], [143.033493, 110.0], [145.050003, 157.0], [155.687302, 81.0], [161.044205, 999.0], [179.055801, 130.0], [221.067307, 339.0], [229.848999, 88.0], [233.3134, 83.0], [262.859314, 96.0], [265.093292, 100.0], [307.10379, 141.0], [341.110596, 104.0], [355.290009, 87.0], [382.723694, 112.0], [427.145386, 520.0], [447.983307, 92.0], [487.164795, 157.0], [589.198608, 411.0], [624.412476, 99.0], [745.214111, 790.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 94.0191 Da; putative annotation: N/A; putative formula: C9H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF79_NEG:scan:1177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339686", "EXTRACTSCAN": "18147", "SCANS": "18147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ira-6910000000-6a312255899b0515277d"}, "peaks": [[50.8396, 13.0], [52.431999, 14.0], [54.551399, 15.0], [59.104198, 15.0], [60.532902, 13.0], [67.296303, 15.0], [71.013298, 425.0], [75.594398, 13.0], [81.034103, 527.0], [83.013199, 32.0], [84.021004, 22.0], [85.028999, 74.0], [85.067398, 13.0], [87.008102, 29.0], [89.023903, 660.0], [93.034103, 15.0], [95.013199, 40.0], [99.044601, 707.0], [101.023804, 762.0], [111.044502, 999.0], [113.019699, 18.0], [113.023804, 249.0], [113.7817, 15.0], [119.034302, 563.0], [123.044197, 17.0], [127.001701, 14.0], [129.054993, 165.0], [129.944, 14.0], [131.034393, 38.0], [137.873901, 12.0], [141.054901, 27.0], [143.034195, 129.0], [149.0448, 36.0], [161.044495, 81.0], [162.651505, 14.0], [172.447205, 12.0], [173.555603, 14.0], [179.055298, 446.0], [181.054901, 13.0], [213.148804, 23.0], [214.875504, 34.0], [219.086502, 52.0], [237.097, 173.0], [257.395599, 14.0], [273.073792, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 271.8513 Da; putative annotation: N/A; putative formula: H3O7P3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.923000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:12174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339687", "EXTRACTSCAN": "18148", "SCANS": "18148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910200000-25cd2b7563956a5a8159"}, "peaks": [[71.012398, 166.0], [72.991501, 17.0], [73.028, 107.0], [83.012497, 14.0], [85.027901, 43.0], [87.0075, 29.0], [87.043999, 14.0], [89.023003, 234.0], [101.016296, 12.0], [101.023102, 313.0], [103.038696, 122.0], [112.978104, 22.0], [112.984299, 999.0], [113.023102, 57.0], [113.9879, 25.0], [115.038803, 35.0], [119.0336, 90.0], [125.0233, 19.0], [127.038597, 10.0], [131.033707, 52.0], [143.033997, 84.0], [145.049896, 33.0], [161.045593, 10.0], [163.060104, 496.0], [164.064102, 17.0], [179.055496, 24.0], [180.972107, 161.0], [181.916901, 12.0], [191.946304, 14.0], [205.071198, 169.0], [248.960403, 270.0], [249.060104, 13.0], [249.964005, 12.0], [261.132599, 16.0], [265.092896, 52.0], [267.071991, 23.0], [316.947296, 41.0], [385.115204, 19.0], [407.192413, 545.0], [407.247406, 20.0], [408.195892, 55.0], [453.199188, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 676.2524 Da; putative annotation: N/A; putative formula: C32H37N8O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G2_GG2_01_8338:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339688", "EXTRACTSCAN": "18149", "SCANS": "18149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-7967fcd57a843eb91a85"}, "peaks": [[71.017601, 48.0], [81.034897, 88.0], [89.024696, 116.0], [89.565201, 28.0], [92.113197, 32.0], [99.045601, 436.0], [99.157997, 11.0], [101.0252, 215.0], [104.224297, 15.0], [106.938004, 14.0], [113.025299, 157.0], [118.756203, 17.0], [119.035004, 296.0], [125.0242, 999.0], [125.364403, 16.0], [131.035004, 57.0], [142.981003, 19.0], [143.034195, 54.0], [149.048004, 26.0], [161.046494, 145.0], [179.056702, 218.0], [191.061203, 26.0], [221.064804, 94.0], [261.099091, 53.0], [325.138611, 162.0], [427.165009, 147.0], [428.173401, 42.0], [808.389404, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 163.9955 Da; putative annotation: N/A; putative formula: C4H4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:9905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339689", "EXTRACTSCAN": "18150", "SCANS": "18150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-1925000000-53989ee7b9396afe1a25"}, "peaks": [[57.149799, 76.0], [59.013302, 58.0], [62.555698, 58.0], [63.924301, 58.0], [71.013298, 112.0], [83.049797, 344.0], [83.052101, 58.0], [84.053101, 102.0], [91.912804, 61.0], [108.021599, 238.0], [109.029404, 472.0], [113.0242, 72.0], [115.920601, 115.0], [121.029297, 307.0], [122.0327, 130.0], [124.460297, 66.0], [125.024597, 126.0], [130.944, 115.0], [152.011398, 999.0], [153.019302, 282.0], [153.539001, 60.0], [155.552307, 59.0], [160.016296, 113.0], [161.024506, 207.0], [169.014099, 349.0], [175.0401, 434.0], [177.056198, 68.0], [179.522095, 65.0], [189.092102, 69.0], [193.050507, 85.0], [205.0867, 579.0], [206.090302, 400.0], [207.094406, 83.0], [227.067398, 78.0], [240.745102, 63.0], [248.975906, 69.0], [300.99881, 108.0], [301.032715, 65.0], [314.144409, 60.0], [315.052399, 80.0], [315.072693, 294.0], [315.528595, 79.0], [316.055389, 74.0], [323.81601, 61.0], [327.123901, 328.0], [328.127289, 910.0], [329.131104, 232.0], [346.612915, 58.0], [359.150208, 136.0], [491.118011, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 207.7856 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.842000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7248:QC2-Top5_neg:scan:5574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339690", "EXTRACTSCAN": "18151", "SCANS": "18151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-7975000000-9be7cab34b8232cc14fd"}, "peaks": [[59.012402, 243.0], [67.545502, 108.0], [68.2724, 97.0], [70.266701, 98.0], [71.012497, 196.0], [89.023201, 591.0], [101.023102, 213.0], [113.022903, 205.0], [119.033997, 337.0], [158.994797, 121.0], [174.9561, 140.0], [179.055893, 277.0], [188.948105, 239.0], [224.861099, 115.0], [261.562012, 142.0], [268.851105, 999.0], [312.841187, 590.0], [341.108612, 193.0], [341.903412, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 108.0472 Da; putative annotation: N/A; putative formula: C7H9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D07d-14:scan:3200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339691", "EXTRACTSCAN": "18152", "SCANS": "18152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3920000000-e920e0711baf12a9b35e"}, "peaks": [[51.196499, 80.0], [63.743099, 86.0], [65.013199, 120.0], [66.008499, 177.0], [66.999199, 82.0], [82.039703, 127.0], [106.039902, 999.0], [107.035301, 228.0], [123.444099, 105.0], [126.305, 105.0], [130.040405, 110.0], [131.035904, 163.0], [132.055603, 151.0], [145.0513, 120.0], [203.287094, 96.0], [222.077606, 151.0], [269.768188, 114.0], [272.980896, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 764.2162 Da; putative annotation: N/A; putative formula: C35H40O19)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339692", "EXTRACTSCAN": "18153", "SCANS": "18153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i70-9814000000-42d754d692c81f39511e"}, "peaks": [[54.405499, 160.0], [54.983501, 138.0], [59.012402, 613.0], [65.247299, 144.0], [70.730698, 171.0], [71.012497, 903.0], [73.028099, 260.0], [80.239098, 168.0], [80.586304, 161.0], [89.023102, 828.0], [91.515701, 145.0], [101.023201, 882.0], [112.984596, 471.0], [113.023102, 433.0], [119.034103, 357.0], [125.022903, 321.0], [128.544098, 180.0], [161.045105, 316.0], [166.074295, 162.0], [170.519699, 162.0], [205.488403, 191.0], [219.067795, 240.0], [254.151794, 173.0], [265.64859, 194.0], [319.746704, 220.0], [324.476013, 175.0], [346.571899, 180.0], [353.313995, 190.0], [369.098907, 999.0], [407.512512, 225.0], [615.821899, 191.0], [879.901489, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380985-01_C18H20N2O4_ (delta mass: 328.1406 Da; putative annotation: N/A; putative formula: C11H25N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8268:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339693", "EXTRACTSCAN": "18154", "SCANS": "18154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0159000000-c0ae633b59b3f86da624"}, "peaks": [[94.032303, 30.0], [119.025497, 49.0], [137.033997, 171.0], [200.070297, 48.0], [221.095901, 71.0], [225.066406, 291.0], [243.079102, 213.0], [244.086807, 11.0], [327.134491, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 398.2524 Da; putative annotation: N/A; putative formula: C29H35O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:BLANK-_1:scan:2490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339694", "EXTRACTSCAN": "18155", "SCANS": "18155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0040-0709000000-f433a49b07d3c080b4a3"}, "peaks": [[79.957603, 20.0], [119.050598, 56.0], [170.005295, 42.0], [183.011993, 999.0], [184.017593, 34.0], [197.028595, 44.0], [225.060394, 19.0], [239.076508, 19.0], [325.18399, 681.0], [326.186005, 43.0], [339.201385, 685.0], [340.201996, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 144.0403 Da; putative annotation: N/A; putative formula: C10H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:4089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339695", "EXTRACTSCAN": "18156", "SCANS": "18156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0900000000-77b8818b1bb1c627a741"}, "peaks": [[59.012299, 68.0], [72.007301, 16.0], [78.957603, 45.0], [90.001602, 10.0], [96.967697, 27.0], [98.023003, 13.0], [100.038902, 11.0], [101.022598, 130.0], [111.018303, 40.0], [113.0336, 31.0], [116.926598, 16.0], [134.045395, 926.0], [135.0298, 11.0], [135.049194, 13.0], [147.043198, 81.0], [164.069794, 999.0], [165.030304, 14.0], [165.072693, 15.0], [206.080002, 30.0], [210.9991, 17.0], [221.144897, 17.0], [236.091599, 60.0], [248.091797, 11.0], [253.079605, 14.0], [266.086487, 39.0], [267.072388, 17.0], [268.073914, 23.0], [278.101715, 14.0], [326.132599, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 920.4915 Da; putative annotation: N/A; putative formula: C65H64N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1099.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339696", "EXTRACTSCAN": "18157", "SCANS": "18157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-6900000105-19f7a019a2d268aeb439"}, "peaks": [[83.012703, 31.0], [85.028397, 130.0], [87.007401, 22.0], [89.023399, 474.0], [89.029701, 16.0], [95.012802, 61.0], [97.028198, 29.0], [99.007599, 17.0], [100.167702, 40.0], [100.175697, 17.0], [101.023399, 359.0], [101.031097, 12.0], [111.007401, 11.0], [113.023399, 459.0], [113.032501, 19.0], [119.033897, 99.0], [125.023697, 43.0], [129.018295, 13.0], [131.034302, 63.0], [142.026199, 45.0], [143.034103, 124.0], [149.044601, 39.0], [155.033295, 14.0], [161.0448, 311.0], [179.054993, 89.0], [225.139206, 16.0], [445.366913, 14.0], [541.39209, 49.0], [607.422424, 17.0], [721.453918, 13.0], [739.466125, 163.0], [751.462402, 48.0], [769.470581, 33.0], [891.525085, 35.0], [899.507385, 13.0], [901.517578, 999.0], [1063.57019, 275.0], [1099.546875, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-Epoxysuccinyl-L-leucylamido(4-guanidino)butane (delta mass: 357.2002 Da; putative annotation: N/A; putative formula: C17H32N3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Doentes:scan:2253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339697", "EXTRACTSCAN": "18158", "SCANS": "18158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7934000000-6662df6729a4e883de98"}, "peaks": [[57.334801, 57.0], [58.040401, 133.0], [59.7029, 75.0], [75.3367, 76.0], [77.878304, 76.0], [80.405602, 67.0], [87.008499, 709.0], [87.012703, 94.0], [96.3722, 70.0], [97.653503, 74.0], [112.087601, 114.0], [114.0923, 264.0], [115.845901, 77.0], [155.082306, 110.0], [157.627502, 76.0], [185.165298, 999.0], [197.164398, 86.0], [226.191803, 179.0], [227.187195, 174.0], [248.173996, 82.0], [279.972412, 74.0], [286.835297, 86.0], [353.669586, 82.0], [356.193787, 616.0], [383.826508, 77.0], [594.126221, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 450.4463 Da; putative annotation: N/A; putative formula: C30H58O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:7719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339698", "EXTRACTSCAN": "18159", "SCANS": "18159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2800090000-2850f39ab125681eb508"}, "peaks": [[57.034901, 24.0], [63.941399, 38.0], [65.003601, 157.0], [68.250099, 10.0], [81.034798, 23.0], [83.014297, 75.0], [125.025002, 999.0], [125.042, 15.0], [139.538895, 10.0], [228.0923, 12.0], [383.205505, 26.0], [463.455688, 13.0], [465.468506, 59.0], [489.474396, 15.0], [491.447998, 19.0], [531.479675, 249.0], [533.461487, 27.0], [534.641113, 11.0], [562.404114, 12.0], [575.27002, 38.0], [575.470276, 758.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 552.1731 Da; putative annotation: N/A; putative formula: C25H20N12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339699", "EXTRACTSCAN": "18160", "SCANS": "18160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-8910000000-878f6927dd3d30e90e9e"}, "peaks": [[59.014099, 341.0], [67.019402, 28.0], [69.035103, 82.0], [71.014198, 54.0], [73.030098, 177.0], [85.0298, 484.0], [87.002296, 56.0], [87.009102, 999.0], [93.035004, 41.0], [95.014099, 184.0], [97.0299, 257.0], [99.046402, 41.0], [99.108597, 27.0], [101.024902, 40.0], [103.040604, 125.0], [109.0299, 71.0], [111.009201, 50.0], [113.025101, 333.0], [115.004402, 109.0], [115.040901, 64.0], [119.7603, 28.0], [125.0252, 33.0], [127.040703, 235.0], [129.020203, 51.0], [137.025101, 61.0], [139.004196, 202.0], [145.050903, 138.0], [155.035995, 85.0], [157.014801, 193.0], [169.050995, 36.0], [173.047104, 50.0], [175.025497, 660.0], [181.053299, 37.0], [199.025497, 333.0], [217.036301, 398.0], [243.145706, 29.0], [263.896088, 38.0], [285.06189, 33.0], [303.073914, 108.0], [345.0849, 69.0], [387.094391, 100.0], [404.541687, 28.0], [406.998291, 30.0], [623.146973, 81.0], [685.198425, 41.0], [709.187317, 116.0], [727.200317, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 102.0255 Da; putative annotation: N/A; putative formula: C3H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:1445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339700", "EXTRACTSCAN": "18161", "SCANS": "18161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-6495100000-e6c18990492b3e1801aa"}, "peaks": [[50.775902, 59.0], [58.6339, 64.0], [59.014, 413.0], [71.013901, 306.0], [73.0298, 96.0], [85.030098, 195.0], [89.024902, 388.0], [99.009399, 167.0], [101.024803, 294.0], [113.025002, 271.0], [119.0354, 85.0], [120.714401, 59.0], [127.659401, 73.0], [149.045898, 81.0], [161.046402, 217.0], [188.491104, 61.0], [191.058105, 116.0], [269.0466, 999.0], [271.096588, 877.0], [282.056, 268.0], [283.096008, 70.0], [286.884003, 75.0], [297.077515, 60.0], [297.680511, 62.0], [301.108002, 847.0], [313.166412, 229.0], [325.07251, 524.0], [413.36441, 62.0], [445.129486, 183.0], [445.214813, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 684.188 Da; putative annotation: N/A; putative formula: C28H39N4O10P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098416_n:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339701", "EXTRACTSCAN": "18162", "SCANS": "18162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h09-9801000000-88ebf5a88b27d454cb03"}, "peaks": [[51.279999, 59.0], [57.7215, 54.0], [57.974098, 104.0], [59.012199, 217.0], [60.898899, 56.0], [61.983898, 103.0], [61.9869, 999.0], [63.9655, 52.0], [67.290199, 72.0], [71.012199, 254.0], [73.028099, 94.0], [75.082298, 60.0], [78.957603, 420.0], [87.007301, 162.0], [89.022903, 620.0], [92.926598, 310.0], [94.923599, 222.0], [96.958603, 104.0], [96.968102, 246.0], [97.028198, 77.0], [98.216202, 66.0], [101.023003, 586.0], [104.807999, 68.0], [108.900803, 349.0], [110.897797, 278.0], [112.895302, 95.0], [113.023003, 239.0], [119.034302, 124.0], [119.945602, 383.0], [124.006104, 137.0], [126.904297, 152.0], [134.666794, 83.0], [135.920105, 209.0], [137.917206, 82.0], [143.033997, 144.0], [161.044601, 243.0], [162.939301, 73.0], [165.0392, 70.0], [167.020004, 215.0], [172.360992, 66.0], [179.055298, 630.0], [221.066803, 283.0], [226.470596, 76.0], [323.099091, 91.0], [337.2117, 75.0], [341.110992, 112.0], [365.108093, 82.0], [383.120697, 400.0], [545.171875, 114.0], [547.20343, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 99.0056 Da; putative annotation: N/A; putative formula: C2HN3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339702", "EXTRACTSCAN": "18163", "SCANS": "18163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0194000000-80da6ec642365ed0ab08"}, "peaks": [[53.826698, 12.0], [54.464001, 14.0], [70.280403, 14.0], [80.965202, 12.0], [84.719299, 12.0], [91.2117, 13.0], [97.411102, 11.0], [101.2369, 11.0], [144.497498, 11.0], [145.137695, 14.0], [151.113007, 27.0], [152.579193, 14.0], [177.0923, 26.0], [191.019501, 13.0], [195.102997, 22.0], [197.779404, 12.0], [202.0616, 18.0], [202.078796, 999.0], [203.081894, 151.0], [255.087204, 39.0], [257.103394, 29.0], [283.081604, 16.0], [301.038788, 23.0], [301.059998, 89.0], [301.093109, 420.0], [301.128906, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 274.1054 Da; putative annotation: N/A; putative formula: C12H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E5_NEG:scan:1562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339703", "EXTRACTSCAN": "18164", "SCANS": "18164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9206000000-eb594d77eb9466e6cda2"}, "peaks": [[51.276402, 102.0], [59.012501, 629.0], [70.787598, 95.0], [71.012398, 319.0], [71.2584, 213.0], [72.991997, 106.0], [89.022697, 151.0], [98.1642, 108.0], [130.074402, 101.0], [139.075195, 211.0], [151.074905, 237.0], [213.076904, 133.0], [345.117706, 211.0], [363.130188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 198.0247 Da; putative annotation: N/A; putative formula: C3H10N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_60:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339704", "EXTRACTSCAN": "18165", "SCANS": "18165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0421090000-092f51e95f959b295708"}, "peaks": [[161.043503, 443.0], [161.043503, 692.0], [161.045502, 443.0], [161.045502, 479.0], [161.047501, 582.0], [161.158401, 520.0], [162.049103, 675.0], [179.054199, 470.0], [179.054199, 531.0], [179.056305, 606.0], [179.056305, 842.0], [179.058502, 598.0], [182.011307, 483.0], [221.062897, 655.0], [263.072601, 509.0], [281.071289, 406.0], [281.084686, 498.0], [281.087311, 428.0], [281.089996, 776.0], [323.099701, 717.0], [341.104492, 401.0], [341.107391, 399.0], [383.123901, 432.0], [414.106293, 536.0], [484.131195, 393.0], [503.1604, 401.0], [545.090393, 393.0], [545.160889, 461.0], [545.164612, 377.0], [545.168274, 653.0], [545.168274, 891.0], [545.168274, 999.0], [545.171997, 368.0], [545.171997, 498.0], [545.171997, 520.0], [545.171997, 697.0], [545.171997, 853.0], [545.171997, 984.0], [545.17572, 613.0], [545.17572, 651.0], [545.179504, 531.0], [546.177795, 600.0], [547.165894, 485.0], [587.172729, 390.0], [587.18042, 476.0], [587.18042, 554.0], [587.18811, 390.0], [588.170227, 479.0], [592.683105, 384.0], [701.186707, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 177.079 Da; putative annotation: N/A; putative formula: C10H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_15:scan:629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339705", "EXTRACTSCAN": "18166", "SCANS": "18166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir3-6978000000-6f042175a589a2c29a24"}, "peaks": [[50.483002, 16.0], [55.2845, 16.0], [59.012699, 122.0], [61.987301, 466.0], [71.012802, 127.0], [73.028503, 83.0], [76.969002, 29.0], [85.028603, 86.0], [89.023499, 56.0], [94.979698, 170.0], [95.883598, 17.0], [95.979401, 34.0], [97.028603, 34.0], [101.023499, 238.0], [103.039001, 16.0], [105.166603, 15.0], [109.028702, 18.0], [113.023499, 44.0], [115.039101, 47.0], [118.979797, 122.0], [119.485397, 17.0], [131.034302, 44.0], [133.064896, 21.0], [144.995605, 28.0], [161.0448, 38.0], [163.060501, 999.0], [172.957306, 55.0], [176.009506, 21.0], [183.453003, 20.0], [187.006195, 65.0], [188.008102, 46.0], [209.315002, 18.0], [215.3367, 16.0], [239.924805, 20.0], [242.176407, 146.0], [254.906799, 733.0], [255.907501, 34.0], [257.902191, 124.0], [273.623199, 17.0], [280.131714, 45.0], [297.134613, 427.0], [311.595215, 17.0], [316.871307, 19.0], [322.082703, 609.0], [340.093109, 792.0], [340.143799, 49.0], [340.181305, 26.0], [340.202087, 119.0], [340.257507, 18.0], [340.330414, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 274.1409 Da; putative annotation: N/A; putative formula: C17H24O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T2-2-E207_IR002_299:scan:1806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339706", "EXTRACTSCAN": "18167", "SCANS": "18167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkl-9210000000-67aa096aa9e72142d0d4"}, "peaks": [[51.837601, 90.0], [51.983898, 84.0], [52.804199, 80.0], [58.332298, 91.0], [58.653301, 88.0], [59.012001, 619.0], [61.986698, 122.0], [67.187897, 79.0], [71.0121, 999.0], [71.5933, 96.0], [73.027802, 259.0], [85.027802, 584.0], [87.006897, 144.0], [89.022797, 243.0], [90.987396, 133.0], [94.618599, 102.0], [99.006798, 154.0], [101.022598, 467.0], [113.022301, 225.0], [153.029099, 216.0], [161.0439, 111.0], [186.365906, 119.0], [201.112, 202.0], [243.061295, 419.0], [291.14389, 244.0], [358.786499, 136.0], [383.888794, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 240.0402 Da; putative annotation: N/A; putative formula: C10H14N2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:3026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339707", "EXTRACTSCAN": "18168", "SCANS": "18168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9310000000-67b9ae1fdd4d4f3da6fc"}, "peaks": [[54.642601, 348.0], [55.6366, 359.0], [59.012199, 999.0], [71.012299, 726.0], [73.027802, 588.0], [73.574699, 399.0], [73.822502, 391.0], [80.123199, 466.0], [84.085899, 474.0], [89.023003, 522.0], [90.033302, 455.0], [91.619797, 436.0], [101.022598, 574.0], [142.373306, 454.0], [148.990097, 492.0], [179.057404, 624.0], [257.04361, 797.0], [300.219696, 550.0], [419.092896, 683.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 190.0976 Da; putative annotation: N/A; putative formula: C6H15N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339708", "EXTRACTSCAN": "18169", "SCANS": "18169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-accad6559c48e798fec9"}, "peaks": [[71.013901, 11.0], [85.0298, 45.0], [99.009201, 10.0], [117.035202, 48.0], [129.019897, 24.0], [134.037903, 496.0], [149.061493, 101.0], [159.030396, 10.0], [191.057007, 51.0], [193.051498, 999.0], [209.067505, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Methylphenyl)-1H-indole (delta mass: 119.0883 Da; putative annotation: N/A; putative formula: C7H9N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:2602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339709", "EXTRACTSCAN": "18170", "SCANS": "18170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190000000-b3103bfbc37f57660896"}, "peaks": [[146.939301, 12.0], [151.040894, 27.0], [163.040894, 139.0], [191.072601, 22.0], [205.088501, 33.0], [206.095795, 999.0], [259.134796, 23.0], [312.137695, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 659.5857 Da; putative annotation: N/A; putative formula: C42H77NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "838.642000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:8075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339710", "EXTRACTSCAN": "18171", "SCANS": "18171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgr-9871202000-5869f8c3f51313759d20"}, "peaks": [[59.013901, 580.0], [71.014, 393.0], [89.024597, 555.0], [101.024399, 459.0], [112.172997, 121.0], [112.985199, 175.0], [113.024803, 164.0], [119.0354, 257.0], [170.662399, 130.0], [174.642593, 121.0], [229.442001, 101.0], [253.2173, 258.0], [281.248291, 999.0], [337.347198, 199.0], [452.4133, 297.0], [476.803497, 120.0], [658.579773, 167.0], [676.58783, 275.0], [770.601013, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 76.0308 Da; putative annotation: N/A; putative formula: C6H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_56RZM_BESC-833-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run628:scan:2055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339711", "EXTRACTSCAN": "18172", "SCANS": "18172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-6900000000-686a4091ad8d53b68a2d"}, "peaks": [[50.945801, 18.0], [55.3442, 17.0], [58.005001, 20.0], [59.0131, 113.0], [63.293301, 20.0], [68.111298, 18.0], [71.013397, 120.0], [72.717499, 19.0], [72.993103, 22.0], [79.945801, 28.0], [85.029198, 35.0], [89.0242, 55.0], [93.034401, 641.0], [96.220398, 25.0], [101.0243, 71.0], [113.024101, 40.0], [113.031502, 24.0], [119.035301, 27.0], [121.0299, 38.0], [123.045097, 23.0], [125.478996, 20.0], [134.037704, 33.0], [135.045105, 194.0], [163.039902, 999.0], [176.281601, 22.0], [194.744904, 23.0], [322.878601, 22.0], [343.103699, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 486.1612 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096954_n:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339712", "EXTRACTSCAN": "18173", "SCANS": "18173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hca-8922000000-931bdee4d6b2305de71e"}, "peaks": [[53.561298, 175.0], [56.268902, 147.0], [59.012402, 421.0], [60.120899, 142.0], [60.474098, 152.0], [71.012497, 369.0], [73.027901, 176.0], [74.201797, 191.0], [83.102501, 168.0], [89.022903, 801.0], [96.958603, 456.0], [96.968102, 292.0], [101.023003, 999.0], [109.087502, 210.0], [113.023003, 247.0], [136.605194, 201.0], [143.033798, 243.0], [161.045197, 930.0], [179.055496, 830.0], [221.066605, 668.0], [275.06311, 213.0], [323.100311, 259.0], [341.109497, 240.0], [383.121094, 544.0], [423.722595, 237.0], [545.176514, 301.0], [647.302795, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 132.0443 Da; putative annotation: 4-Methyl-6-oxo-1,6-dihydro-2-pyrimidinylcyanamide; putative formula: C6H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D002d-14:scan:3839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339713", "EXTRACTSCAN": "18174", "SCANS": "18174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2912000000-f9e23298833b52c28be2"}, "peaks": [[65.012802, 134.0], [66.008301, 241.0], [86.918404, 145.0], [92.024002, 199.0], [98.026703, 164.0], [106.039597, 999.0], [107.035301, 329.0], [124.6577, 132.0], [131.035294, 243.0], [132.055496, 159.0], [142.4151, 171.0], [145.414703, 136.0], [157.051102, 210.0], [165.634705, 138.0], [171.066895, 201.0], [172.062393, 255.0], [196.062195, 210.0], [222.077393, 208.0], [240.989105, 189.0], [303.110504, 333.0], [314.802795, 154.0], [357.134399, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 154.0624 Da; putative annotation: trans-1,4-Cyclohexanedicarboxylic acid; putative formula: C8H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339714", "EXTRACTSCAN": "18175", "SCANS": "18175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2901000000-28fc6c285159d40579a7"}, "peaks": [[57.034199, 11.0], [59.013599, 91.0], [71.013702, 63.0], [72.992798, 21.0], [73.0289, 15.0], [75.008598, 51.0], [79.957199, 20.0], [81.6007, 10.0], [85.0243, 14.0], [85.029404, 255.0], [87.0084, 46.0], [88.513298, 10.0], [89.024002, 29.0], [95.013802, 83.0], [99.008598, 92.0], [103.003403, 49.0], [109.065804, 276.0], [113.016296, 16.0], [113.024399, 648.0], [113.0326, 11.0], [114.027397, 36.0], [115.003502, 20.0], [117.018997, 51.0], [129.018906, 29.0], [135.045105, 53.0], [151.039703, 11.0], [152.071198, 49.0], [153.055695, 999.0], [153.064606, 10.0], [153.073395, 63.0], [157.013504, 19.0], [166.606003, 11.0], [175.024902, 117.0], [176.028595, 12.0], [177.056198, 13.0], [179.072403, 11.0], [249.040207, 57.0], [249.076202, 196.0], [259.746002, 11.0], [285.170288, 12.0], [300.129486, 11.0], [311.152313, 16.0], [326.141113, 11.0], [328.997894, 21.0], [329.033386, 357.0], [329.077606, 30.0], [329.087097, 24.0], [329.160706, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 174.0526 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:1637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339715", "EXTRACTSCAN": "18176", "SCANS": "18176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9750000000-139ac831d0bc863b7274"}, "peaks": [[50.638401, 81.0], [54.090599, 107.0], [58.394699, 105.0], [58.9953, 99.0], [59.0131, 278.0], [59.731098, 102.0], [71.013298, 580.0], [71.556396, 121.0], [73.029099, 135.0], [85.029198, 117.0], [89.024399, 210.0], [101.024597, 193.0], [103.039497, 132.0], [124.880203, 111.0], [131.035004, 437.0], [138.382294, 116.0], [142.066406, 126.0], [146.328506, 113.0], [161.045502, 297.0], [192.840195, 129.0], [243.426895, 141.0], [259.882385, 131.0], [293.088104, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 84.0207 Da; putative annotation: (2E)-4-Hydroxybut-2-enoic acid; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339716", "EXTRACTSCAN": "18177", "SCANS": "18177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9500000000-183ad9044c6fbf949f1c"}, "peaks": [[50.557201, 21.0], [52.9202, 25.0], [53.625099, 21.0], [54.137402, 24.0], [58.0047, 20.0], [59.0098, 34.0], [59.012501, 451.0], [60.535198, 24.0], [71.012497, 479.0], [72.9916, 39.0], [73.028198, 110.0], [78.957703, 31.0], [83.011902, 27.0], [83.528, 21.0], [85.028, 142.0], [87.007401, 108.0], [89.023003, 417.0], [91.797997, 65.0], [91.802803, 22.0], [92.8993, 27.0], [96.858704, 20.0], [99.350403, 21.0], [101.023102, 999.0], [101.029999, 44.0], [113.022903, 100.0], [119.033699, 39.0], [136.889404, 22.0], [218.081696, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 161.8155 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.872000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_35_Col_Amb_3h_5ul_ddms2:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339717", "EXTRACTSCAN": "18178", "SCANS": "18178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9600000000-095731694f1824908507"}, "peaks": [[53.1605, 41.0], [55.8433, 42.0], [57.354, 41.0], [57.555099, 41.0], [59.012699, 600.0], [60.991901, 156.0], [61.0457, 47.0], [64.199402, 44.0], [66.352303, 41.0], [71.012703, 344.0], [74.429604, 42.0], [81.706001, 43.0], [84.294998, 42.0], [85.028297, 77.0], [87.0075, 143.0], [88.986801, 999.0], [89.023201, 400.0], [94.248802, 48.0], [97.028198, 42.0], [98.624603, 42.0], [101.023102, 278.0], [101.786201, 40.0], [113.0233, 86.0], [118.965103, 100.0], [119.033699, 133.0], [121.6605, 45.0], [122.876297, 46.0], [124.628899, 46.0], [128.958405, 186.0], [131.0448, 44.0], [131.081299, 65.0], [131.326599, 43.0], [132.029099, 142.0], [157.908997, 42.0], [161.044296, 209.0], [167.042297, 62.0], [167.116592, 45.0], [172.939301, 387.0], [173.088806, 46.0], [173.102707, 75.0], [179.055206, 199.0], [187.7827, 40.0], [188.295807, 46.0], [201.324402, 43.0], [210.9039, 42.0], [218.265198, 75.0], [296.213806, 50.0], [307.612915, 41.0], [325.463013, 44.0], [341.106995, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 253.0403 Da; putative annotation: N/A; putative formula: C13H8N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:6242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339718", "EXTRACTSCAN": "18179", "SCANS": "18179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-4910000000-1403b0247aa7043d695e"}, "peaks": [[58.649601, 125.0], [59.0135, 127.0], [66.828796, 114.0], [71.013802, 188.0], [72.993103, 313.0], [85.029404, 452.0], [89.024002, 155.0], [93.354897, 163.0], [94.481598, 153.0], [103.003899, 182.0], [104.120697, 137.0], [113.0243, 990.0], [114.027802, 385.0], [131.034897, 255.0], [174.941299, 152.0], [175.024902, 217.0], [193.034698, 999.0], [194.0392, 609.0], [203.432297, 147.0], [223.897705, 154.0], [242.492401, 152.0], [271.246887, 152.0], [428.183807, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 177.123 Da; putative annotation: N/A; putative formula: C5H15N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:7100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339719", "EXTRACTSCAN": "18180", "SCANS": "18180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-3902000000-3fa01fc8a1ffc1ddd340"}, "peaks": [[55.235802, 53.0], [56.787701, 56.0], [59.0135, 202.0], [64.794296, 66.0], [69.506104, 62.0], [71.013603, 127.0], [72.992897, 161.0], [83.4823, 73.0], [85.029404, 420.0], [86.0327, 120.0], [89.024498, 117.0], [95.013802, 127.0], [98.955902, 130.0], [99.008698, 174.0], [100.012199, 77.0], [103.003601, 184.0], [113.024399, 929.0], [114.027802, 337.0], [117.0196, 85.0], [131.0354, 71.0], [144.1548, 68.0], [149.133606, 235.0], [150.136597, 485.0], [162.023193, 118.0], [167.413101, 64.0], [175.024094, 160.0], [176.0289, 123.0], [177.942902, 72.0], [193.034805, 487.0], [193.123703, 139.0], [194.038895, 339.0], [194.127197, 300.0], [243.150208, 65.0], [260.184387, 70.0], [266.091797, 69.0], [370.1604, 999.0], [370.233612, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 734.4098 Da; putative annotation: N/A; putative formula: C50H50N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339720", "EXTRACTSCAN": "18181", "SCANS": "18181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3920000000-c7216dce0d6fa5dcd78b"}, "peaks": [[66.053398, 14.0], [71.012497, 227.0], [73.028099, 16.0], [85.028099, 57.0], [87.007401, 38.0], [87.0438, 172.0], [89.023003, 152.0], [96.998802, 27.0], [99.007401, 25.0], [101.023003, 44.0], [113.023201, 361.0], [121.277702, 15.0], [126.293297, 15.0], [129.054199, 17.0], [131.033798, 386.0], [137.023193, 30.0], [137.108902, 14.0], [149.044403, 131.0], [166.680298, 13.0], [169.278198, 13.0], [171.2034, 14.0], [191.055496, 999.0], [245.066696, 29.0], [261.0979, 27.0], [263.077393, 530.0], [279.109985, 26.0], [333.115601, 19.0], [351.128204, 26.0], [371.734009, 17.0], [478.861298, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 820.2563 Da; putative annotation: N/A; putative formula: C59H38N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339721", "EXTRACTSCAN": "18182", "SCANS": "18182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0239-4911000000-104c18ae74d7e24f141e"}, "peaks": [[71.012901, 538.0], [73.028397, 251.0], [75.965202, 161.0], [76.619102, 151.0], [85.028603, 224.0], [89.023499, 695.0], [101.023399, 435.0], [113.023598, 999.0], [114.359596, 177.0], [117.691902, 161.0], [128.034195, 481.0], [131.033997, 607.0], [131.070694, 263.0], [149.044098, 307.0], [149.991104, 198.0], [171.8172, 169.0], [207.703705, 184.0], [221.671097, 237.0], [249.889603, 162.0], [272.688995, 165.0], [300.277313, 182.0], [312.901794, 160.0], [324.0625, 188.0], [338.163513, 180.0], [527.158813, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 88.0155 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339722", "EXTRACTSCAN": "18183", "SCANS": "18183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-5953200000-c4f668a2003b9692dae4"}, "peaks": [[59.012798, 602.0], [66.845596, 185.0], [71.012703, 227.0], [74.358299, 187.0], [75.008003, 232.0], [87.007896, 326.0], [89.0233, 917.0], [100.146103, 212.0], [101.023399, 475.0], [101.709396, 191.0], [113.023499, 482.0], [116.070702, 523.0], [117.426498, 216.0], [119.033897, 211.0], [122.585403, 191.0], [124.990898, 211.0], [128.033905, 486.0], [132.0383, 202.0], [147.865494, 203.0], [161.044601, 226.0], [179.055603, 281.0], [221.066498, 240.0], [221.167801, 468.0], [251.077606, 420.0], [267.084991, 594.0], [279.083099, 630.0], [306.199585, 246.0], [323.099304, 415.0], [339.103088, 867.0], [429.126495, 999.0], [429.183685, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 87.0322 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339723", "EXTRACTSCAN": "18184", "SCANS": "18184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-6930000000-5808523d5e2a2f9aabfb"}, "peaks": [[59.012798, 628.0], [61.987301, 302.0], [71.012703, 917.0], [87.007698, 384.0], [89.023399, 527.0], [101.023697, 416.0], [104.034203, 320.0], [111.007401, 346.0], [112.011101, 588.0], [119.033798, 279.0], [130.050201, 999.0], [145.3564, 200.0], [178.086395, 592.0], [222.033493, 269.0], [222.077301, 407.0], [236.255905, 280.0], [266.098114, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 226.0634 Da; putative annotation: N/A; putative formula: C6H16N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:8639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339724", "EXTRACTSCAN": "18185", "SCANS": "18185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9221000000-5d436c1faf1d66a6ffd0"}, "peaks": [[51.620602, 39.0], [59.012798, 719.0], [61.9874, 62.0], [71.012802, 429.0], [85.028397, 64.0], [89.023499, 999.0], [89.2967, 50.0], [101.023102, 77.0], [113.0233, 64.0], [125.070396, 48.0], [130.085999, 58.0], [131.033798, 94.0], [138.501099, 46.0], [164.070694, 166.0], [197.059998, 107.0], [221.834305, 67.0], [225.054901, 317.0], [227.139694, 104.0], [233.166199, 70.0], [306.19101, 54.0], [346.036987, 51.0], [375.194397, 146.0], [375.277191, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 116.798 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.870000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC63:scan:490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339725", "EXTRACTSCAN": "18186", "SCANS": "18186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4690000000-3744ae90c4850a087a32"}, "peaks": [[50.190201, 18.0], [58.534901, 15.0], [59.012199, 183.0], [68.994003, 49.0], [69.502197, 19.0], [71.012299, 223.0], [73.027802, 190.0], [74.930397, 19.0], [85.028, 152.0], [89.023003, 25.0], [91.903, 26.0], [91.908096, 25.0], [97.028, 98.0], [98.263496, 18.0], [99.924698, 36.0], [101.023003, 427.0], [106.884102, 20.0], [112.984001, 359.0], [113.022903, 37.0], [115.0383, 23.0], [115.919197, 46.0], [116.997002, 21.0], [118.990997, 27.0], [131.033096, 81.0], [146.313995, 22.0], [163.059906, 572.0], [164.063095, 30.0], [219.844894, 355.0], [228.901596, 24.0], [246.869293, 141.0], [259.310211, 19.0], [259.897614, 21.0], [260.884491, 169.0], [261.892487, 999.0], [262.89209, 75.0], [297.132202, 255.0], [297.243591, 95.0], [297.839111, 23.0], [297.86969, 185.0], [298.137085, 36.0], [298.247711, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 178.0537 Da; putative annotation: N/A; putative formula: C12H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:5252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339726", "EXTRACTSCAN": "18187", "SCANS": "18187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1912000000-c152f1471778b65d4e60"}, "peaks": [[71.013397, 94.0], [73.025398, 80.0], [83.0131, 80.0], [87.009003, 80.0], [89.0289, 94.0], [97.028603, 188.0], [101.021103, 94.0], [105.013496, 80.0], [111.008598, 80.0], [113.025497, 375.0], [131.037598, 80.0], [141.014694, 80.0], [143.031204, 94.0], [158.542206, 80.0], [159.029205, 469.0], [161.045303, 999.0], [177.034302, 188.0], [178.037994, 80.0], [179.053894, 282.0], [184.923401, 80.0], [195.047699, 282.0], [237.064606, 80.0], [255.0952, 80.0], [261.066803, 94.0], [263.080292, 80.0], [275.043793, 80.0], [279.071991, 188.0], [303.067596, 80.0], [312.776398, 80.0], [321.075012, 94.0], [339.079102, 94.0], [341.124115, 94.0], [343.104797, 80.0], [347.086212, 80.0], [351.014099, 80.0], [379.082092, 80.0], [428.993988, 80.0], [438.997986, 80.0], [453.0513, 80.0], [462.900909, 80.0], [612.932495, 80.0], [680.969421, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 380.1839 Da; putative annotation: N/A; putative formula: C23H29N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:10953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339727", "EXTRACTSCAN": "18188", "SCANS": "18188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8910000000-e697b7050d818acfb3c7"}, "peaks": [[53.869801, 159.0], [59.013199, 409.0], [59.435101, 158.0], [68.843597, 154.0], [69.638199, 186.0], [71.013298, 954.0], [73.028801, 223.0], [83.013397, 267.0], [83.0905, 191.0], [83.8666, 188.0], [83.929199, 188.0], [85.029198, 210.0], [85.519203, 155.0], [89.0242, 553.0], [91.857903, 157.0], [91.9132, 395.0], [98.906998, 171.0], [101.024399, 673.0], [102.7062, 159.0], [112.985603, 506.0], [113.024399, 490.0], [131.035202, 487.0], [139.403198, 176.0], [159.030106, 192.0], [161.045303, 999.0], [174.9561, 568.0], [180.071106, 189.0], [190.928894, 255.0], [191.955597, 224.0], [227.676407, 187.0], [242.943405, 203.0], [255.739899, 194.0], [281.725098, 199.0], [389.503815, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 97.9772 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339728", "EXTRACTSCAN": "18189", "SCANS": "18189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-904df9afe156caab1ead"}, "peaks": [[50.0989, 23.0], [56.394798, 20.0], [57.422298, 19.0], [59.013199, 35.0], [61.797901, 25.0], [84.766098, 23.0], [114.936501, 41.0], [117.035004, 31.0], [135.549301, 27.0], [144.021698, 102.0], [144.445999, 30.0], [145.029999, 83.0], [159.045105, 141.0], [167.035095, 40.0], [170.037506, 130.0], [174.032303, 206.0], [185.060806, 61.0], [186.926804, 34.0], [202.0271, 259.0], [203.071198, 267.0], [217.050507, 964.0], [232.037506, 36.0], [240.647995, 26.0], [247.060806, 148.0], [265.071686, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 824.3531 Da; putative annotation: N/A; putative formula: C57H49N2O2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339729", "EXTRACTSCAN": "18190", "SCANS": "18190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir1-9700000010-f79433f9fa89615697a5"}, "peaks": [[55.0177, 192.0], [57.033298, 54.0], [58.0047, 128.0], [59.012501, 299.0], [68.996902, 87.0], [69.033302, 98.0], [69.328499, 54.0], [69.331902, 54.0], [71.012497, 999.0], [72.991798, 83.0], [73.028198, 452.0], [79.017502, 203.0], [81.033302, 91.0], [83.012497, 494.0], [85.028099, 408.0], [87.007599, 64.0], [95.012604, 240.0], [97.028198, 463.0], [99.0075, 886.0], [101.023102, 757.0], [109.028603, 109.0], [113.023201, 562.0], [114.030998, 87.0], [115.039001, 288.0], [116.927498, 118.0], [121.028603, 64.0], [124.015297, 168.0], [125.0233, 340.0], [127.039299, 84.0], [139.0392, 177.0], [142.025803, 82.0], [143.034103, 136.0], [157.049896, 121.0], [161.044693, 894.0], [175.060501, 475.0], [235.082108, 54.0], [249.098007, 154.0], [291.1073, 76.0], [305.124298, 133.0], [671.273987, 52.0], [749.302429, 112.0], [763.325012, 211.0], [777.338379, 78.0], [805.338501, 199.0], [819.352173, 59.0], [847.346191, 189.0], [861.361084, 222.0], [879.363281, 142.0], [907.359985, 80.0], [939.382629, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 158.0188 Da; putative annotation: N/A; putative formula: C2H2N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run71:scan:4509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339730", "EXTRACTSCAN": "18191", "SCANS": "18191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000e-0906000000-a3d1cc54485a55d640f3"}, "peaks": [[51.662899, 19.0], [54.0625, 18.0], [60.980099, 20.0], [61.988098, 19.0], [75.008301, 42.0], [80.016098, 23.0], [85.029198, 34.0], [117.018898, 68.0], [121.310997, 24.0], [135.029907, 519.0], [135.341599, 22.0], [155.167099, 22.0], [173.045593, 42.0], [191.056, 889.0], [193.653107, 26.0], [201.873703, 28.0], [275.038696, 32.0], [319.825897, 29.0], [331.064209, 45.0], [336.554993, 22.0], [349.075104, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 82.0661 Da; putative annotation: N/A; putative formula: C3H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_2-neg_2ndbatch:scan:2335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339731", "EXTRACTSCAN": "18192", "SCANS": "18192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0390000000-b8308b8c761a99416a92"}, "peaks": [[96.957802, 172.0], [130.992294, 17.0], [136.0979, 12.0], [162.925507, 55.0], [189.020493, 53.0], [192.119797, 20.0], [193.067993, 990.0], [193.694794, 33.0], [194.947098, 20.0], [221.051102, 71.0], [230.118805, 17.0], [230.953201, 14.0], [233.023804, 50.0], [235.276505, 13.0], [236.140701, 123.0], [247.063095, 15.0], [248.1521, 31.0], [249.150894, 999.0], [250.0495, 41.0], [260.784088, 32.0], [264.138794, 14.0], [265.157288, 60.0], [273.205688, 13.0], [274.418213, 48.0], [275.107391, 62.0], [276.156586, 16.0], [277.082001, 31.0], [291.497101, 15.0], [292.456696, 125.0], [293.10791, 965.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 344.0891 Da; putative annotation: N/A; putative formula: C12H17N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:2675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339732", "EXTRACTSCAN": "18193", "SCANS": "18193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2933050000-30dc6c466a76465f6c59"}, "peaks": [[57.0368, 97.0], [85.029297, 958.0], [108.0214, 100.0], [117.037498, 104.0], [123.0448, 53.0], [129.0177, 420.0], [134.038406, 223.0], [147.028793, 467.0], [161.046204, 122.0], [167.034607, 436.0], [167.079803, 208.0], [173.013, 338.0], [175.039703, 170.0], [179.043106, 129.0], [191.018494, 999.0], [193.047607, 379.0], [211.072403, 443.0], [225.103897, 145.0], [235.062607, 591.0], [297.063812, 415.0], [323.070587, 115.0], [341.052002, 326.0], [359.055603, 487.0], [367.075287, 185.0], [385.078888, 567.0], [535.120605, 372.0], [535.187073, 446.0], [535.221619, 595.0], [535.250916, 372.0], [535.267822, 74.0], [535.318176, 520.0], [535.36731, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 43.1136 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_A_Sept_m34:scan:514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339733", "EXTRACTSCAN": "18194", "SCANS": "18194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003s-9670000000-ab24503b161bb8970bdc"}, "peaks": [[59.0089, 61.0], [71.0084, 60.0], [73.035698, 164.0], [74.019798, 75.0], [78.954803, 999.0], [79.953201, 371.0], [80.961502, 348.0], [83.0214, 62.0], [84.005997, 65.0], [87.053703, 97.0], [87.9226, 76.0], [88.037598, 360.0], [96.007896, 64.0], [96.959602, 151.0], [96.968697, 708.0], [98.023697, 97.0], [101.070702, 52.0], [103.919098, 100.0], [110.023102, 52.0], [112.984802, 88.0], [116.0709, 110.0], [122.023903, 180.0], [124.006401, 328.0], [125.034698, 93.0], [128.0168, 61.0], [128.0345, 67.0], [129.102905, 87.0], [130.086395, 618.0], [135.030899, 51.0], [138.0923, 73.0], [141.101898, 51.0], [143.117798, 107.0], [144.958801, 69.0], [160.040405, 53.0], [168.042404, 232.0], [169.097198, 78.0], [187.108398, 70.0], [200.141998, 52.0], [222.0224, 231.0], [224.038193, 277.0], [226.120193, 167.0], [242.079605, 612.0], [258.144989, 345.0], [259.018311, 272.0], [267.098206, 528.0], [272.125397, 60.0], [275.012909, 51.0], [284.124786, 416.0], [285.128998, 56.0], [301.151794, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.beta.-Naltrexol (delta mass: 342.1102 Da; putative annotation: N/A; putative formula: C19H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_1:scan:2784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339734", "EXTRACTSCAN": "18195", "SCANS": "18195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0027009000-2a84ab26a9f6248280a5"}, "peaks": [[114.058098, 42.0], [128.035599, 45.0], [211.000397, 60.0], [227.104294, 411.0], [323.033508, 65.0], [324.03299, 30.0], [341.04599, 18.0], [342.045593, 24.0], [342.10791, 18.0], [342.131012, 129.0], [342.168213, 999.0], [399.176086, 13.0], [513.219177, 37.0], [551.201782, 58.0], [551.274292, 31.0], [569.278687, 39.0], [640.290771, 17.0], [649.272888, 134.0], [654.385681, 25.0], [666.293884, 347.0], [684.163513, 56.0], [684.209717, 86.0], [684.297485, 680.0], [684.330322, 21.0], [684.350403, 17.0], [684.39032, 107.0], [684.414185, 47.0], [684.432007, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 190.921 Da; putative annotation: N/A; putative formula: H3NO5P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:ResuspMix1_neg_1:scan:4906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339735", "EXTRACTSCAN": "18196", "SCANS": "18196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0109000000-d1f367f00ccfcd67cd53"}, "peaks": [[50.9599, 16.0], [66.034798, 21.0], [79.956497, 28.0], [96.959099, 40.0], [103.919296, 59.0], [109.2817, 16.0], [113.755402, 17.0], [183.0121, 80.0], [200.625793, 20.0], [211.040695, 17.0], [225.032806, 22.0], [311.168396, 24.0], [323.170197, 33.0], [324.17749, 19.0], [325.185303, 999.0], [326.186707, 105.0], [335.16861, 41.0], [337.186188, 25.0], [353.212402, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 86.0317 Da; putative annotation: N/A; putative formula: C3H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339736", "EXTRACTSCAN": "18197", "SCANS": "18197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0639000000-2404f2536dfe0d42a52e"}, "peaks": [[74.0252, 34.0], [128.039703, 223.0], [143.043793, 518.0], [167.080597, 51.0], [179.043701, 53.0], [254.074005, 314.0], [272.085785, 195.0], [306.078705, 999.0], [392.115204, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 940.4621 Da; putative annotation: N/A; putative formula: C53H52N18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1119.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:1514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339737", "EXTRACTSCAN": "18198", "SCANS": "18198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9500000000-713ac9291d828e65fd25"}, "peaks": [[58.4571, 131.0], [59.012402, 932.0], [69.176804, 154.0], [71.012497, 976.0], [73.0243, 160.0], [73.028, 999.0], [85.028, 484.0], [89.023102, 346.0], [101.022903, 977.0], [113.0233, 597.0], [115.0392, 151.0], [126.031197, 221.0], [141.490997, 152.0], [161.044296, 315.0], [180.576706, 147.0], [301.519806, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 82.0032 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF45_NEG:scan:4160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339738", "EXTRACTSCAN": "18199", "SCANS": "18199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-6900000000-c89fde8517ac8adbaaa4"}, "peaks": [[58.029701, 67.0], [66.046997, 70.0], [69.322701, 60.0], [70.229401, 66.0], [71.013298, 137.0], [72.992699, 316.0], [73.028801, 150.0], [75.355301, 68.0], [85.028999, 451.0], [90.180496, 66.0], [95.012901, 116.0], [98.487701, 61.0], [99.036499, 62.0], [101.023697, 106.0], [101.103104, 74.0], [103.003403, 90.0], [105.682899, 68.0], [113.024002, 586.0], [131.034103, 129.0], [173.470398, 298.0], [181.212906, 66.0], [184.551697, 78.0], [193.034698, 999.0], [263.6698, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 592.1787 Da; putative annotation: N/A; putative formula: C26H28N10O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G12_RG12_01_8300:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339739", "EXTRACTSCAN": "18200", "SCANS": "18200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900200000-ab36a2d293d4c8e3dd30"}, "peaks": [[80.101997, 19.0], [89.0224, 33.0], [106.066498, 26.0], [116.047699, 160.0], [130.944504, 16.0], [132.046097, 19.0], [134.059998, 49.0], [136.036102, 154.0], [148.038803, 14.0], [149.048706, 23.0], [158.879395, 19.0], [159.031204, 26.0], [160.040497, 91.0], [161.047302, 18.0], [172.040207, 78.0], [178.049606, 999.0], [190.049301, 113.0], [191.054596, 67.0], [208.055801, 36.0], [209.062393, 13.0], [216.966202, 22.0], [252.876801, 21.0], [279.072998, 31.0], [310.076996, 23.0], [310.109589, 13.0], [311.093811, 14.0], [342.909302, 17.0], [401.843903, 19.0], [412.127014, 77.0], [430.134613, 320.0], [431.135986, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 166.0989 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339740", "EXTRACTSCAN": "18201", "SCANS": "18201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9620000000-7dd2670096040c1d5e32"}, "peaks": [[59.013901, 999.0], [68.995697, 180.0], [69.003098, 165.0], [71.013802, 472.0], [72.368301, 151.0], [77.642502, 167.0], [78.958801, 348.0], [85.029503, 286.0], [89.024399, 242.0], [91.461197, 230.0], [101.024498, 471.0], [108.693604, 164.0], [116.906898, 217.0], [121.103104, 171.0], [183.102493, 902.0], [197.117798, 362.0], [207.102798, 432.0], [208.862503, 202.0], [256.541901, 240.0], [335.935211, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 57.0294 Da; putative annotation: N/A; putative formula: CH3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-1_neg:scan:5789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339741", "EXTRACTSCAN": "18202", "SCANS": "18202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-b3f5890815d78c8f3f0a"}, "peaks": [[123.049202, 328.0], [124.051102, 700.0], [150.0242, 272.0], [151.035904, 999.0], [152.040405, 957.0], [226.079498, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 341.4811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:1792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339742", "EXTRACTSCAN": "18203", "SCANS": "18203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7539000000-d60b30a7589bd2116e57"}, "peaks": [[59.012501, 458.0], [59.014, 17.0], [60.0158, 18.0], [61.987, 34.0], [65.986397, 98.0], [71.012497, 13.0], [73.028297, 10.0], [83.048798, 11.0], [89.022903, 138.0], [92.926804, 54.0], [94.923798, 55.0], [101.023102, 18.0], [113.023499, 13.0], [115.038902, 89.0], [116.042503, 34.0], [116.971199, 80.0], [117.018501, 51.0], [117.054497, 34.0], [119.033699, 50.0], [131.033707, 10.0], [143.034195, 12.0], [152.995407, 37.0], [155.070602, 35.0], [161.045105, 33.0], [179.056, 163.0], [255.2341, 43.0], [279.232513, 46.0], [280.23761, 22.0], [281.248413, 141.0], [282.252899, 88.0], [283.265503, 53.0], [297.154907, 12.0], [303.232513, 17.0], [304.236694, 14.0], [339.204407, 12.0], [340.205109, 42.0], [341.108704, 999.0], [437.266602, 15.0], [563.339722, 18.0], [593.120178, 39.0], [622.61322, 22.0], [632.48407, 58.0], [656.279419, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 623.5039 Da; putative annotation: N/A; putative formula: C40H61N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "882.526000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_20_HILICneg:scan:7964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339743", "EXTRACTSCAN": "18204", "SCANS": "18204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fal-4192000000-173040eba8758a62b22f"}, "peaks": [[78.959099, 537.0], [96.969704, 196.0], [98.174301, 140.0], [152.996201, 324.0], [223.001999, 105.0], [241.012299, 639.0], [259.021515, 63.0], [259.24411, 50.0], [281.248596, 999.0], [282.252594, 61.0], [297.043304, 41.0], [303.233093, 478.0], [331.265594, 52.0], [417.241486, 102.0], [579.294128, 113.0], [796.500183, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 648.2104 Da; putative annotation: N/A; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_4_HILICneg:scan:14540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339744", "EXTRACTSCAN": "18205", "SCANS": "18205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh4-3927340310-81570057be7ee5d54231"}, "peaks": [[71.014099, 332.0], [89.0243, 419.0], [101.024696, 562.0], [124.0271, 208.0], [143.035507, 210.0], [161.047195, 485.0], [179.056595, 434.0], [221.067001, 550.0], [341.10791, 557.0], [383.11969, 999.0], [485.153412, 640.0], [503.15741, 295.0], [545.171875, 613.0], [707.225403, 670.0], [869.27887, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 114.0301 Da; putative annotation: N/A; putative formula: CH2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-rf:scan:5768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339745", "EXTRACTSCAN": "18206", "SCANS": "18206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-8930000000-0459cb8b28dded8e9bad"}, "peaks": [[44.998798, 200.0], [58.003601, 171.0], [59.008701, 999.0], [69.033798, 171.0], [71.009499, 599.0], [71.960098, 171.0], [85.023804, 200.0], [86.998398, 171.0], [89.024902, 599.0], [89.202698, 171.0], [89.385902, 171.0], [91.5783, 171.0], [99.040802, 171.0], [101.027, 200.0], [110.069199, 171.0], [112.675102, 171.0], [113.0215, 400.0], [115.832703, 171.0], [116.032501, 171.0], [117.020103, 171.0], [119.032402, 400.0], [123.055603, 171.0], [125.045097, 171.0], [130.022095, 171.0], [138.045898, 171.0], [143.069305, 171.0], [145.009003, 171.0], [149.049393, 171.0], [158.816299, 171.0], [159.003998, 171.0], [175.996201, 171.0], [178.971298, 171.0], [185.036407, 171.0], [187.037598, 171.0], [201.062607, 171.0], [203.046295, 171.0], [220.037399, 171.0], [231.020096, 171.0], [247.022598, 171.0], [260.063599, 171.0], [261.141296, 171.0], [280.021088, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 474.1166 Da; putative annotation: N/A; putative formula: C18H19N8O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:1906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339746", "EXTRACTSCAN": "18207", "SCANS": "18207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03la-8921100000-1b6d5fe0bbecc544bba7"}, "peaks": [[54.755501, 168.0], [59.378201, 180.0], [60.6516, 167.0], [65.113899, 215.0], [66.959198, 176.0], [71.012604, 290.0], [73.028397, 360.0], [79.935402, 200.0], [85.028503, 266.0], [89.0233, 499.0], [90.410202, 196.0], [101.023499, 463.0], [113.023102, 999.0], [131.033997, 914.0], [149.044693, 496.0], [221.451996, 248.0], [230.649002, 220.0], [234.527695, 204.0], [263.076294, 258.0], [377.106506, 244.0], [395.117889, 285.0], [437.1315, 223.0], [457.325592, 200.0], [594.738892, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 946.5144 Da; putative annotation: N/A; putative formula: C61H66N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1125.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339747", "EXTRACTSCAN": "18208", "SCANS": "18208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-5900000105-8e5edfc73cf4c1ad14bb"}, "peaks": [[83.012901, 35.0], [84.327499, 13.0], [85.028397, 145.0], [87.007896, 26.0], [89.023399, 493.0], [95.012802, 94.0], [97.028702, 51.0], [99.008003, 19.0], [101.023399, 364.0], [101.945099, 43.0], [113.023399, 497.0], [115.039001, 14.0], [117.695602, 12.0], [119.034103, 89.0], [125.023399, 44.0], [131.033798, 75.0], [142.026306, 51.0], [143.034103, 130.0], [149.044907, 46.0], [155.033798, 16.0], [161.0448, 263.0], [161.058395, 23.0], [179.055801, 65.0], [187.849106, 13.0], [196.419006, 14.0], [196.440308, 13.0], [219.418198, 78.0], [221.315002, 14.0], [244.394394, 15.0], [303.146606, 17.0], [461.365814, 27.0], [476.879211, 13.0], [557.386719, 68.0], [623.410583, 18.0], [650.874084, 13.0], [737.448486, 15.0], [755.459778, 150.0], [767.462524, 52.0], [785.215027, 14.0], [785.470276, 37.0], [917.512573, 999.0], [927.431519, 18.0], [1079.563599, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORADRENALINE (delta mass: 347.1875 Da; putative annotation: N/A; putative formula: C17H26N5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool9_20230523074105:scan:6048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339748", "EXTRACTSCAN": "18209", "SCANS": "18209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0300920000-27b0eaabc570ea8dd91a"}, "peaks": [[65.791397, 42.0], [98.148903, 42.0], [103.521202, 40.0], [126.055099, 149.0], [126.860497, 39.0], [150.054993, 210.0], [163.219604, 42.0], [224.988602, 90.0], [285.112, 41.0], [382.482391, 41.0], [448.249695, 139.0], [456.254303, 41.0], [470.231812, 999.0], [471.234314, 152.0], [515.251221, 405.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dopamine CollisionEnergy:102040 (delta mass: 28.0074 Da; putative annotation: N/A; putative formula: N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Controlos:scan:3461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339749", "EXTRACTSCAN": "18210", "SCANS": "18210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0900000000-e3a5848091cb206a940c"}, "peaks": [[54.4995, 32.0], [68.9953, 61.0], [81.317299, 40.0], [103.920303, 35.0], [137.055496, 39.0], [151.076202, 64.0], [152.079498, 999.0], [165.055695, 284.0], [169.046204, 45.0], [180.076706, 603.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 58.0141 Da; putative annotation: N/A; putative formula: CH2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:rice_01mgmL_neg_2:scan:1292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339750", "EXTRACTSCAN": "18211", "SCANS": "18211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-9105e3458828c38e5dc7"}, "peaks": [[57.366901, 20.0], [60.5672, 18.0], [66.808197, 25.0], [69.282501, 21.0], [92.570602, 21.0], [93.205002, 19.0], [100.761497, 28.0], [105.069603, 34.0], [117.311699, 20.0], [128.464294, 21.0], [130.049896, 21.0], [134.036301, 26.0], [146.957001, 19.0], [149.060104, 331.0], [167.070801, 319.0], [177.090897, 38.0], [193.050095, 999.0], [207.102097, 25.0], [218.579102, 93.0], [218.604996, 49.0], [251.091995, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 11.9994 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "145.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_15_T10_NEG:scan:2600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339751", "EXTRACTSCAN": "18212", "SCANS": "18212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-9266e1b66c63c247d62c"}, "peaks": [[56.995098, 52.0], [56.995499, 47.0], [59.012901, 59.0], [59.013302, 101.0], [59.013699, 71.0], [71.012299, 59.0], [71.012802, 104.0], [71.013397, 136.0], [71.014, 106.0], [71.014503, 61.0], [71.048599, 65.0], [71.049202, 115.0], [71.049797, 157.0], [71.050301, 129.0], [71.050903, 76.0], [73.028099, 88.0], [73.028702, 150.0], [73.029198, 182.0], [73.0298, 133.0], [73.030403, 73.0], [83.013397, 46.0], [83.014099, 50.0], [83.049301, 48.0], [83.050003, 63.0], [83.050697, 58.0], [85.027702, 52.0], [85.028397, 105.0], [85.029198, 157.0], [85.0299, 142.0], [85.030602, 85.0], [87.008301, 48.0], [87.009102, 45.0], [87.044502, 58.0], [87.045303, 61.0], [115.0355, 45.0], [115.036697, 180.0], [115.037903, 486.0], [115.039101, 817.0], [115.040199, 999.0], [115.041397, 737.0], [115.042603, 415.0], [115.043701, 125.0], [145.038803, 45.0], [145.040405, 56.0], [145.042099, 45.0], [145.047104, 70.0], [145.048706, 131.0], [145.0504, 184.0], [145.052002, 153.0], [145.053696, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 40.0311 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:1578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339752", "EXTRACTSCAN": "18213", "SCANS": "18213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-0910000000-0dc273dfa16411ff0318"}, "peaks": [[79.054398, 12.0], [83.012901, 64.0], [105.0336, 288.0], [118.992104, 50.0], [119.049896, 11.0], [121.065002, 16.0], [123.044296, 520.0], [133.029007, 16.0], [135.044296, 36.0], [147.044205, 20.0], [149.023697, 999.0], [161.059998, 11.0], [162.982407, 67.0], [163.022003, 24.0], [163.039505, 35.0], [163.075699, 139.0], [165.055099, 116.0], [167.034393, 213.0], [189.055099, 13.0], [192.005905, 20.0], [192.042297, 13.0], [206.970795, 19.0], [207.007996, 32.0], [207.032303, 64.0], [207.065903, 299.0], [207.102097, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 454.2429 Da; putative annotation: N/A; putative formula: C21H34N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339753", "EXTRACTSCAN": "18214", "SCANS": "18214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-9420003000-05975b308f0c2c7313ef"}, "peaks": [[55.018101, 17.0], [57.0336, 80.0], [59.013, 205.0], [61.028599, 37.0], [71.0131, 272.0], [72.992401, 231.0], [73.028702, 14.0], [75.008102, 521.0], [79.956703, 310.0], [80.9645, 19.0], [83.013298, 17.0], [85.028999, 395.0], [86.032303, 18.0], [87.0084, 83.0], [89.0242, 15.0], [92.080002, 21.0], [92.085899, 38.0], [95.013397, 59.0], [96.9599, 95.0], [99.008499, 89.0], [101.024101, 162.0], [105.055603, 52.0], [108.044998, 16.0], [111.008797, 16.0], [113.024399, 248.0], [115.0037, 49.0], [150.056107, 380.0], [151.059799, 16.0], [153.019302, 83.0], [162.056305, 68.0], [163.076706, 40.0], [168.042404, 80.0], [175.024902, 21.0], [195.065903, 37.0], [207.065796, 76.0], [208.070694, 14.0], [212.001907, 37.0], [226.016998, 15.0], [230.012802, 272.0], [242.012604, 47.0], [247.999695, 14.0], [263.022705, 147.0], [275.060211, 47.0], [287.022705, 76.0], [427.218597, 15.0], [471.244995, 221.0], [472.247192, 44.0], [513.254883, 41.0], [585.271118, 15.0], [647.277771, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 36.9878 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080952:Person08_plasma_elder_NEG:scan:390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339754", "EXTRACTSCAN": "18215", "SCANS": "18215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-19249f22566107a47ad9"}, "peaks": [[89.023399, 63.0], [89.024002, 156.0], [89.024597, 238.0], [89.025299, 250.0], [89.025902, 184.0], [89.026604, 88.0], [101.024498, 57.0], [101.025299, 60.0], [101.0261, 40.0], [109.909698, 40.0], [109.910599, 66.0], [109.911499, 70.0], [109.912399, 50.0], [113.023903, 75.0], [113.024803, 95.0], [113.025703, 84.0], [113.026604, 47.0], [119.033997, 53.0], [119.035004, 80.0], [119.036003, 81.0], [119.037003, 57.0], [131.034607, 39.0], [131.035706, 42.0], [143.032394, 57.0], [143.033707, 129.0], [143.035004, 180.0], [143.036194, 174.0], [143.037506, 113.0], [143.038803, 42.0], [161.042801, 80.0], [161.044296, 143.0], [161.045898, 174.0], [161.047394, 149.0], [161.048996, 87.0], [173.127502, 75.0], [173.129196, 105.0], [173.130997, 99.0], [173.132706, 62.0], [179.050903, 146.0], [179.052704, 469.0], [179.054504, 835.0], [179.056305, 999.0], [179.058105, 836.0], [179.059906, 470.0], [179.061798, 147.0], [180.058502, 40.0], [180.060303, 41.0], [197.295898, 56.0], [197.298004, 67.0], [197.300095, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ACETAMIDE (delta mass: 356.2317 Da; putative annotation: N/A; putative formula: C20H39O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:25:scan:2809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339755", "EXTRACTSCAN": "18216", "SCANS": "18216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-0911100000-55d2bca02d09ef8823f9"}, "peaks": [[130.086594, 504.0], [173.071701, 999.0], [185.166306, 64.0], [211.144608, 90.0], [229.156006, 92.0], [342.239014, 118.0], [378.855988, 62.0], [483.903595, 59.0], [499.292511, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 857.7625 Da; putative annotation: N/A; putative formula: C58H99NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1039.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_33:scan:14612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339756", "EXTRACTSCAN": "18217", "SCANS": "18217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0760030009-0af175af503728840f1d"}, "peaks": [[164.065399, 999.0], [253.747604, 99.0], [280.377197, 99.0], [283.266113, 633.0], [434.849213, 99.0], [503.464203, 514.0], [960.028015, 99.0], [979.798096, 326.0], [979.832886, 198.0], [980.803101, 554.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 160.074 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339757", "EXTRACTSCAN": "18218", "SCANS": "18218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9623000000-44cda0f7d454f5c1ff49"}, "peaks": [[59.012798, 656.0], [71.013, 442.0], [71.248001, 122.0], [72.992203, 237.0], [73.028603, 423.0], [75.007797, 702.0], [76.591599, 106.0], [81.033699, 146.0], [83.0131, 266.0], [85.028702, 575.0], [87.007797, 354.0], [95.012901, 133.0], [97.028503, 186.0], [99.007698, 240.0], [99.044701, 188.0], [100.987099, 236.0], [101.023804, 285.0], [109.028801, 311.0], [111.0448, 197.0], [113.023598, 361.0], [115.039101, 114.0], [122.060898, 126.0], [125.022903, 186.0], [127.038902, 164.0], [129.018494, 138.0], [129.055298, 125.0], [130.625107, 107.0], [131.034393, 144.0], [138.055496, 198.0], [145.049896, 133.0], [177.076004, 349.0], [184.512894, 123.0], [187.8694, 128.0], [205.098602, 139.0], [219.923706, 401.0], [219.950806, 341.0], [249.090698, 123.0], [275.102295, 148.0], [293.114014, 323.0], [302.866211, 111.0], [303.136993, 154.0], [305.237488, 131.0], [337.103302, 999.0], [337.154205, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 86.037 Da; putative annotation: 3-HYDROXYBUTANOIC ACID; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060121:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339758", "EXTRACTSCAN": "18219", "SCANS": "18219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1490000000-e3eb7ef4d40179c99611"}, "peaks": [[58.420101, 11.0], [58.4282, 12.0], [58.432098, 14.0], [58.4352, 14.0], [58.437099, 13.0], [58.443401, 11.0], [58.445499, 13.0], [58.447601, 12.0], [58.450298, 13.0], [58.453201, 11.0], [127.051498, 13.0], [131.453003, 14.0], [131.459198, 15.0], [131.471298, 29.0], [131.477905, 19.0], [131.487396, 30.0], [131.496902, 14.0], [131.509705, 30.0], [131.518707, 16.0], [131.527695, 10.0], [147.045197, 27.0], [164.071503, 335.0], [206.082001, 999.0], [207.085403, 38.0], [232.098007, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 178.0636 Da; putative annotation: N/A; putative formula: C3H10N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_51NEG:scan:4395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339759", "EXTRACTSCAN": "18220", "SCANS": "18220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-3900000000-4cf3d927833ffe0a91cd"}, "peaks": [[53.618698, 52.0], [54.025398, 48.0], [56.196301, 52.0], [68.640099, 48.0], [71.014099, 125.0], [72.993301, 133.0], [73.0298, 59.0], [79.784798, 50.0], [84.566597, 48.0], [85.030197, 278.0], [89.025101, 57.0], [90.259598, 40.0], [95.014297, 120.0], [101.024597, 60.0], [102.927002, 53.0], [103.004204, 99.0], [106.604301, 41.0], [109.947098, 42.0], [113.021004, 51.0], [113.0252, 744.0], [114.305099, 50.0], [131.035797, 58.0], [151.077896, 511.0], [169.066895, 44.0], [173.473801, 118.0], [175.025894, 159.0], [193.037003, 999.0], [199.360504, 54.0], [222.828094, 52.0], [240.639297, 43.0], [283.448212, 55.0], [330.099487, 49.0], [348.623413, 43.0], [351.812897, 43.0], [371.100403, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 732.2357 Da; putative annotation: N/A; putative formula: C31H48N4O8S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339760", "EXTRACTSCAN": "18221", "SCANS": "18221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x1-5942021010-db43e21364d4b6213f2c"}, "peaks": [[71.012802, 440.0], [79.662598, 253.0], [85.028198, 278.0], [86.608902, 302.0], [89.023499, 556.0], [101.023399, 485.0], [113.023399, 999.0], [128.035095, 325.0], [131.0345, 705.0], [194.6875, 265.0], [217.952194, 304.0], [222.240997, 363.0], [244.515396, 279.0], [245.067902, 362.0], [395.117004, 383.0], [396.989105, 279.0], [527.163818, 420.0], [599.690796, 280.0], [680.001282, 298.0], [698.978821, 274.0], [768.814026, 305.0], [881.278015, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 174.0538 Da; putative annotation: N/A; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A45M_Neg_MS2_rep3:scan:677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339761", "EXTRACTSCAN": "18222", "SCANS": "18222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7719000000-7ed1a4a325e6c8e2572f"}, "peaks": [[59.013802, 213.0], [61.944901, 71.0], [64.018997, 207.0], [71.014, 229.0], [73.0298, 126.0], [77.398804, 72.0], [78.958801, 113.0], [80.965401, 117.0], [85.029503, 222.0], [89.024696, 96.0], [91.884003, 72.0], [96.960297, 231.0], [101.024696, 155.0], [110.9487, 69.0], [113.024597, 155.0], [116.928596, 154.0], [127.0401, 95.0], [130.687302, 86.0], [131.035202, 80.0], [137.974594, 75.0], [153.832993, 81.0], [163.061905, 363.0], [163.074493, 78.0], [177.076797, 230.0], [179.107101, 100.0], [197.037399, 68.0], [208.884796, 118.0], [211.303604, 76.0], [218.884201, 63.0], [309.119598, 999.0], [311.07959, 131.0], [311.114807, 136.0], [355.064911, 348.0], [355.108795, 645.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 150.0324 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E4_Bell_pepper:scan:1299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339762", "EXTRACTSCAN": "18223", "SCANS": "18223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-0901100000-1cef53f51095853bd6c0"}, "peaks": [[59.013401, 39.0], [67.018501, 21.0], [71.013199, 143.0], [73.029404, 40.0], [81.034599, 33.0], [83.013702, 29.0], [85.028999, 69.0], [89.0243, 19.0], [95.013702, 57.0], [96.993301, 17.0], [99.008499, 16.0], [101.024597, 110.0], [107.013802, 16.0], [108.021698, 106.0], [109.029701, 115.0], [111.008598, 59.0], [113.024696, 81.0], [121.029503, 15.0], [123.008598, 999.0], [123.046097, 213.0], [124.016197, 532.0], [125.024498, 56.0], [137.023697, 21.0], [138.031906, 591.0], [139.040298, 517.0], [149.024399, 15.0], [151.004303, 83.0], [151.041107, 22.0], [152.012497, 230.0], [153.020096, 334.0], [161.0466, 18.0], [163.040298, 14.0], [166.026703, 62.0], [167.035904, 721.0], [181.051697, 35.0], [193.0504, 16.0], [195.029602, 23.0], [209.047501, 14.0], [251.055496, 14.0], [281.067108, 26.0], [296.053894, 57.0], [297.061798, 179.0], [311.079102, 644.0], [451.121185, 670.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 45.0567 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:11:scan:1759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339763", "EXTRACTSCAN": "18224", "SCANS": "18224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-c51bc568c66118ca22a6"}, "peaks": [[71.014, 109.0], [72.993301, 11.0], [73.029701, 259.0], [81.035103, 14.0], [83.014297, 45.0], [85.029999, 118.0], [87.009399, 16.0], [89.025101, 51.0], [97.030098, 46.0], [101.025299, 381.0], [113.025597, 26.0], [114.056999, 643.0], [122.895203, 34.0], [125.873596, 81.0], [131.035202, 173.0], [133.051102, 39.0], [157.862106, 423.0], [160.841095, 166.0], [161.044495, 999.0], [161.848907, 108.0], [164.070999, 15.0], [205.839798, 13.0], [206.081406, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_A4_433:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339764", "EXTRACTSCAN": "18225", "SCANS": "18225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-9605100000-cd38141fd21680d53082"}, "peaks": [[52.572201, 156.0], [59.013, 907.0], [67.452599, 177.0], [71.013199, 451.0], [73.028702, 222.0], [89.024002, 685.0], [101.024399, 632.0], [128.343506, 188.0], [161.046005, 522.0], [179.055893, 392.0], [180.014801, 193.0], [254.662704, 235.0], [307.039886, 206.0], [341.110107, 999.0], [341.144714, 246.0], [344.743591, 223.0], [436.75531, 207.0], [482.633209, 210.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 262.1055 Da; putative annotation: N/A; putative formula: C11H18O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H6:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339765", "EXTRACTSCAN": "18226", "SCANS": "18226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-3970000000-dc60565aabb97bb6ac3e"}, "peaks": [[57.0341, 36.0], [59.013, 132.0], [63.166302, 28.0], [67.013901, 23.0], [68.132202, 27.0], [71.013496, 99.0], [77.717201, 22.0], [80.199997, 24.0], [85.007698, 38.0], [85.159302, 25.0], [86.207001, 25.0], [89.024498, 114.0], [91.918098, 25.0], [99.044998, 137.0], [103.560097, 26.0], [113.024597, 40.0], [117.055702, 138.0], [121.029503, 63.0], [125.024803, 51.0], [125.097298, 56.0], [133.1035, 28.0], [138.032501, 52.0], [138.737701, 25.0], [153.055695, 205.0], [169.088104, 81.0], [175.251205, 26.0], [181.014999, 51.0], [182.022995, 66.0], [196.037994, 132.0], [197.045807, 999.0], [211.061295, 222.0], [215.647995, 28.0], [224.0336, 82.0], [239.056198, 964.0], [269.066315, 179.0], [279.110809, 58.0], [299.078308, 208.0], [447.946411, 32.0], [459.152313, 134.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 810.3375 Da; putative annotation: N/A; putative formula: C31H58N10O7S4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.383000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339766", "EXTRACTSCAN": "18227", "SCANS": "18227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir1-9700000110-b16dbfc031729da04994"}, "peaks": [[55.0177, 187.0], [58.0047, 58.0], [59.012501, 362.0], [68.996803, 58.0], [69.033203, 103.0], [71.012497, 988.0], [72.626198, 48.0], [72.991798, 75.0], [73.028099, 450.0], [79.017899, 179.0], [81.033302, 98.0], [83.012497, 564.0], [85.028198, 296.0], [85.999496, 54.0], [87.007301, 71.0], [89.0233, 57.0], [95.012604, 171.0], [97.028198, 455.0], [99.0075, 654.0], [101.023102, 801.0], [109.028198, 83.0], [113.023102, 493.0], [114.031197, 67.0], [115.039101, 209.0], [116.927399, 140.0], [124.015602, 69.0], [125.023201, 308.0], [127.038803, 74.0], [139.039001, 121.0], [142.025803, 50.0], [143.033905, 104.0], [157.049896, 115.0], [161.044495, 999.0], [175.060196, 431.0], [235.082001, 118.0], [249.096603, 185.0], [291.1091, 109.0], [305.123901, 114.0], [641.23468, 47.0], [709.750183, 53.0], [731.300293, 53.0], [735.295227, 60.0], [749.306274, 192.0], [763.325989, 93.0], [791.318176, 111.0], [833.319885, 132.0], [847.340881, 294.0], [865.348877, 150.0], [893.345398, 92.0], [925.380127, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 92.0626 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3B_neg:scan:633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339767", "EXTRACTSCAN": "18228", "SCANS": "18228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6930000000-479da616edb38b2550be"}, "peaks": [[57.033501, 515.0], [59.012798, 950.0], [71.012802, 351.0], [71.049202, 206.0], [72.992104, 445.0], [73.028297, 445.0], [78.958, 209.0], [83.049202, 394.0], [85.028397, 575.0], [87.007698, 753.0], [87.044098, 432.0], [95.048897, 253.0], [97.028397, 361.0], [97.064697, 268.0], [99.044098, 513.0], [101.023399, 209.0], [109.064796, 356.0], [111.044197, 392.0], [111.080399, 245.0], [113.023003, 374.0], [113.059601, 323.0], [115.038803, 255.0], [121.028297, 403.0], [123.043999, 262.0], [123.080498, 313.0], [125.0597, 350.0], [127.039101, 299.0], [135.080597, 223.0], [137.059998, 297.0], [137.096298, 326.0], [139.075195, 365.0], [141.054703, 287.0], [151.075302, 291.0], [153.055099, 223.0], [153.091293, 318.0], [161.0961, 240.0], [165.018799, 383.0], [167.070999, 257.0], [169.086197, 244.0], [179.106903, 605.0], [181.085907, 287.0], [183.912506, 428.0], [197.117798, 530.0], [219.412598, 281.0], [223.098404, 398.0], [227.092697, 239.0], [241.107498, 614.0], [285.097107, 986.0], [285.134613, 999.0], [285.171204, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 238.0967 Da; putative annotation: N/A; putative formula: C12H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:1028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339768", "EXTRACTSCAN": "18229", "SCANS": "18229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-4910000000-005a205401de4dbbaeb3"}, "peaks": [[59.013199, 260.0], [72.992798, 278.0], [76.157204, 244.0], [85.028999, 292.0], [87.0084, 999.0], [97.756302, 242.0], [100.2836, 264.0], [101.024696, 304.0], [113.024498, 772.0], [115.003403, 287.0], [129.019806, 571.0], [131.034805, 529.0], [141.019897, 350.0], [147.030304, 532.0], [175.024902, 339.0], [183.029495, 274.0], [213.005203, 273.0], [261.063293, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 146.0739 Da; putative annotation: N/A; putative formula: C3H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T7_neg_2:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339769", "EXTRACTSCAN": "18230", "SCANS": "18230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9613000000-af1a234ab21224fb5bfc"}, "peaks": [[57.0336, 317.0], [59.012798, 618.0], [69.033897, 168.0], [71.013, 229.0], [71.0495, 179.0], [72.992203, 399.0], [73.028397, 298.0], [75.007797, 221.0], [78.9179, 480.0], [79.956497, 188.0], [80.916, 279.0], [80.964401, 509.0], [83.0495, 206.0], [85.028702, 439.0], [87.007797, 596.0], [87.044296, 256.0], [95.0494, 222.0], [97.028702, 164.0], [97.064796, 185.0], [99.044296, 313.0], [101.023598, 182.0], [109.065002, 223.0], [111.044197, 326.0], [113.023697, 243.0], [115.039497, 219.0], [123.044601, 170.0], [125.060097, 295.0], [135.081207, 212.0], [137.060196, 304.0], [141.055206, 167.0], [151.075806, 274.0], [161.060303, 189.0], [163.076202, 259.0], [165.054993, 168.0], [165.092194, 223.0], [167.070297, 190.0], [179.071396, 167.0], [179.108597, 170.0], [189.091599, 186.0], [193.086395, 157.0], [205.086197, 160.0], [209.082001, 172.0], [219.285706, 183.0], [219.310501, 227.0], [221.082306, 166.0], [321.133087, 187.0], [339.144409, 204.0], [383.089111, 289.0], [383.129089, 999.0], [383.174011, 555.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 242.1382 Da; putative annotation: N/A; putative formula: C10H18N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_B_Nov_m23:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339770", "EXTRACTSCAN": "18231", "SCANS": "18231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9612000000-1aabda421c8f196e897a"}, "peaks": [[59.008801, 39.0], [71.0084, 90.0], [73.035698, 110.0], [74.019699, 180.0], [78.954803, 353.0], [79.953003, 35.0], [80.961403, 55.0], [84.042, 35.0], [87.005997, 87.0], [87.053596, 75.0], [88.037598, 252.0], [88.985199, 77.0], [89.021599, 999.0], [96.007401, 63.0], [96.968597, 180.0], [102.055199, 76.0], [104.034401, 66.0], [110.023903, 38.0], [110.984398, 78.0], [113.034698, 61.0], [114.0187, 56.0], [115.002701, 91.0], [115.086601, 74.0], [116.070999, 50.0], [124.006699, 42.0], [127.050499, 59.0], [128.0345, 254.0], [129.102493, 185.0], [130.086502, 229.0], [131.045303, 38.0], [132.029297, 36.0], [145.061096, 37.0], [145.097397, 66.0], [146.045105, 46.0], [152.994904, 95.0], [155.081802, 37.0], [173.091995, 42.0], [183.113403, 38.0], [186.124207, 188.0], [200.140503, 59.0], [201.124207, 49.0], [214.155899, 78.0], [216.135101, 60.0], [241.011703, 44.0], [287.136108, 50.0], [301.151489, 106.0], [314.13501, 63.0], [329.183014, 64.0], [330.169006, 135.0], [331.162415, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 308.1107 Da; putative annotation: N/A; putative formula: C10H8N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339771", "EXTRACTSCAN": "18232", "SCANS": "18232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5390000000-c5efaf5beb00bf6843c2"}, "peaks": [[59.013599, 29.0], [67.154404, 14.0], [81.476402, 15.0], [83.614197, 17.0], [87.008598, 510.0], [92.063698, 32.0], [101.024101, 30.0], [115.002899, 21.0], [119.034798, 35.0], [130.473694, 18.0], [138.056198, 38.0], [140.635101, 15.0], [142.050797, 76.0], [150.055893, 20.0], [154.0504, 21.0], [168.066605, 48.0], [170.046097, 37.0], [194.046707, 26.0], [200.338104, 17.0], [220.082397, 34.0], [241.007599, 18.0], [290.055206, 38.0], [290.088104, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339772", "EXTRACTSCAN": "18233", "SCANS": "18233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-3900000000-2f1f45ef17bf85abf370"}, "peaks": [[85.031998, 34.0], [87.009804, 415.0], [89.026604, 105.0], [99.014801, 111.0], [111.0093, 156.0], [115.003304, 199.0], [133.051498, 86.0], [145.055099, 223.0], [191.060593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of fructose 6-phosphate - 40.0 eV (delta mass: 98.0831 Da; putative annotation: N/A; putative formula: C5H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_B_Nov_m33:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339773", "EXTRACTSCAN": "18234", "SCANS": "18234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ds-9820000000-e3c3b656a1c2bd0b44d8"}, "peaks": [[59.008701, 90.0], [68.989899, 481.0], [71.0084, 175.0], [73.035698, 67.0], [74.019501, 81.0], [75.004204, 73.0], [78.954803, 999.0], [79.953102, 131.0], [80.961403, 159.0], [85.026299, 44.0], [87.005997, 46.0], [87.053703, 63.0], [88.037598, 178.0], [88.985199, 142.0], [89.021599, 487.0], [96.0075, 67.0], [96.959099, 303.0], [96.968697, 728.0], [101.023598, 43.0], [102.055199, 46.0], [110.984398, 180.0], [112.984596, 558.0], [113.035004, 50.0], [114.055298, 45.0], [115.002701, 279.0], [116.070999, 46.0], [124.006401, 821.0], [127.050598, 75.0], [128.016602, 50.0], [128.034393, 227.0], [131.081894, 85.0], [134.046097, 43.0], [135.030304, 701.0], [145.061401, 65.0], [145.097198, 192.0], [146.045303, 66.0], [146.081406, 99.0], [150.041199, 93.0], [151.025299, 217.0], [187.108902, 57.0], [237.089493, 57.0], [258.145599, 47.0], [259.0224, 241.0], [267.073395, 466.0], [268.076813, 49.0], [273.037506, 74.0], [282.084503, 47.0], [315.167389, 93.0], [357.075409, 267.0], [357.251312, 70.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 370.2004 Da; putative annotation: N/A; putative formula: C20H26N4O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098487_n:scan:1245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339774", "EXTRACTSCAN": "18235", "SCANS": "18235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910010000-1ca41e8a75a9e1b625c7"}, "peaks": [[51.586498, 11.0], [58.177799, 11.0], [59.012402, 46.0], [61.7127, 13.0], [71.012299, 53.0], [73.028099, 14.0], [75.006897, 15.0], [75.837196, 13.0], [83.012497, 21.0], [83.048401, 16.0], [85.028, 31.0], [96.9842, 14.0], [101.023102, 48.0], [108.9804, 17.0], [109.028198, 19.0], [111.0802, 81.0], [111.804703, 14.0], [113.023201, 46.0], [113.059898, 15.0], [121.028099, 42.0], [123.007599, 17.0], [127.002502, 18.0], [135.044296, 15.0], [137.023895, 37.0], [138.031097, 22.0], [153.054703, 243.0], [155.070602, 199.0], [165.054306, 24.0], [177.054596, 22.0], [181.013702, 65.0], [182.021393, 91.0], [183.029602, 50.0], [196.036301, 19.0], [197.044998, 999.0], [198.050003, 16.0], [202.930603, 16.0], [211.061401, 20.0], [219.689697, 14.0], [225.040894, 43.0], [231.187302, 15.0], [239.056396, 73.0], [253.503403, 16.0], [281.066101, 17.0], [285.06311, 24.0], [299.077606, 18.0], [300.497192, 17.0], [356.036194, 15.0], [359.151489, 77.0], [502.607513, 15.0], [567.244812, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 337.1267 Da; putative annotation: N/A; putative formula: C17H24NO2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:2892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339775", "EXTRACTSCAN": "18236", "SCANS": "18236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1090130000-2db613c1eaf53e9c309a"}, "peaks": [[62.085201, 13.0], [66.079803, 14.0], [72.993202, 18.0], [73.029602, 36.0], [80.965302, 21.0], [83.667702, 15.0], [84.650597, 12.0], [87.045303, 18.0], [88.775398, 12.0], [89.024597, 14.0], [97.029701, 18.0], [99.008904, 16.0], [99.045197, 20.0], [111.008499, 16.0], [112.985901, 15.0], [113.024399, 14.0], [123.045197, 16.0], [124.285202, 11.0], [126.905098, 20.0], [167.071503, 12.0], [202.069, 15.0], [202.078796, 999.0], [203.082108, 171.0], [203.650208, 12.0], [209.0811, 15.0], [231.102402, 18.0], [239.919998, 15.0], [374.407715, 14.0], [387.218201, 16.0], [409.182098, 14.0], [421.188507, 13.0], [431.173309, 15.0], [445.187103, 14.0], [461.488098, 14.0], [463.196106, 31.0], [463.2341, 24.0], [493.206085, 19.0], [493.245911, 16.0], [495.223206, 36.0], [507.184814, 31.0], [507.224487, 26.0], [539.173523, 57.0], [539.210815, 257.0], [539.262085, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 301.1413 Da; putative annotation: N/A; putative formula: C4H21N11OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339776", "EXTRACTSCAN": "18237", "SCANS": "18237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090130000-c1cb9b8d6b1d71993905"}, "peaks": [[55.914501, 11.0], [73.029503, 21.0], [75.941902, 12.0], [81.7491, 13.0], [87.008698, 18.0], [89.610001, 11.0], [89.716599, 11.0], [90.075897, 12.0], [99.236603, 11.0], [104.760002, 13.0], [107.059799, 12.0], [112.985703, 12.0], [117.875702, 11.0], [123.586899, 10.0], [126.905098, 15.0], [137.683304, 10.0], [151.077393, 14.0], [152.657394, 12.0], [152.733795, 13.0], [202.069305, 11.0], [202.078796, 999.0], [202.096298, 16.0], [203.082199, 132.0], [221.003799, 11.0], [317.264099, 12.0], [333.376495, 13.0], [378.979614, 45.0], [398.985992, 28.0], [415.248199, 23.0], [427.2146, 17.0], [427.248688, 27.0], [435.201813, 18.0], [459.239105, 34.0], [459.276215, 27.0], [471.202087, 17.0], [481.015411, 15.0], [503.188812, 43.0], [503.227509, 138.0], [503.265198, 183.0], [503.30191, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 96.0084 Da; putative annotation: N/A; putative formula: C2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1062M_20210408_10wk_RBG:scan:4126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339777", "EXTRACTSCAN": "18238", "SCANS": "18238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-7690000000-ac53de8ef124d4adff6f"}, "peaks": [[55.343601, 77.0], [55.456902, 92.0], [57.367199, 83.0], [57.822498, 91.0], [58.512199, 86.0], [58.595299, 88.0], [59.012798, 287.0], [70.855301, 92.0], [71.012802, 352.0], [71.099403, 82.0], [72.908798, 86.0], [73.296501, 82.0], [75.289299, 116.0], [78.548103, 81.0], [83.777298, 98.0], [86.725502, 99.0], [89.0233, 648.0], [92.948898, 97.0], [97.878799, 84.0], [98.340698, 95.0], [101.023201, 296.0], [104.206398, 107.0], [106.9487, 99.0], [113.023201, 204.0], [114.3927, 100.0], [116.477303, 101.0], [116.927299, 137.0], [119.033798, 304.0], [139.064194, 92.0], [143.033798, 110.0], [146.679794, 91.0], [153.397293, 112.0], [161.044205, 115.0], [179.055206, 564.0], [207.982407, 100.0], [215.031799, 192.0], [215.409302, 229.0], [215.415497, 878.0], [226.497696, 92.0], [236.915207, 235.0], [238.910797, 545.0], [256.921387, 277.0], [274.88031, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 183.0623 Da; putative annotation: N/A; putative formula: C3H5N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:3851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339778", "EXTRACTSCAN": "18239", "SCANS": "18239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-5912000000-bd33e90f7d1b76e57688"}, "peaks": [[57.036701, 319.0], [59.0149, 406.0], [67.020599, 86.0], [73.028198, 90.0], [85.029099, 341.0], [87.006798, 394.0], [95.017197, 515.0], [113.023598, 505.0], [113.032501, 561.0], [115.004898, 170.0], [124.040703, 118.0], [128.033295, 478.0], [128.043701, 717.0], [131.037201, 121.0], [139.003693, 124.0], [145.096893, 127.0], [175.019897, 419.0], [243.152802, 494.0], [358.119598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 100.0157 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339779", "EXTRACTSCAN": "18240", "SCANS": "18240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-7d31eade94138fd0e05d"}, "peaks": [[73.028, 17.0], [84.007698, 41.0], [91.053902, 30.0], [99.007401, 70.0], [100.038902, 30.0], [107.049004, 90.0], [118.049698, 85.0], [119.049004, 241.0], [132.044205, 15.0], [133.064804, 10.0], [134.068207, 23.0], [135.044098, 27.0], [136.075607, 999.0], [160.039505, 24.0], [160.075806, 150.0], [161.059692, 19.0], [162.064407, 74.0], [164.070297, 14.0], [192.065704, 68.0], [204.065994, 75.0], [206.053207, 40.0], [236.062103, 37.0], [236.092606, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 960.4847 Da; putative annotation: N/A; putative formula: C43H68N12O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1139.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339780", "EXTRACTSCAN": "18241", "SCANS": "18241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvx-3900000103-9dcec55fc3ab1ae819be"}, "peaks": [[81.033401, 11.0], [83.012703, 26.0], [85.028503, 175.0], [86.606102, 11.0], [87.007599, 32.0], [89.023399, 486.0], [95.012802, 101.0], [97.028603, 40.0], [99.0075, 19.0], [101.023399, 409.0], [101.031197, 15.0], [104.611504, 47.0], [113.023399, 595.0], [119.033997, 102.0], [122.618401, 14.0], [124.0158, 16.0], [125.023499, 59.0], [131.033905, 90.0], [137.023605, 18.0], [142.026306, 54.0], [143.033997, 157.0], [149.0448, 67.0], [155.034302, 15.0], [161.0448, 387.0], [161.060394, 15.0], [167.034302, 10.0], [179.055496, 96.0], [217.072098, 19.0], [235.370804, 11.0], [303.144104, 41.0], [323.098114, 17.0], [581.383728, 54.0], [647.420715, 17.0], [723.385986, 12.0], [761.437683, 14.0], [779.460693, 198.0], [791.458374, 57.0], [809.468872, 41.0], [899.497375, 11.0], [939.48822, 10.0], [941.286682, 12.0], [941.512817, 999.0], [1103.565674, 205.0], [1139.544312, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 508.2118 Da; putative annotation: N/A; putative formula: C23H28N10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D9:scan:931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339781", "EXTRACTSCAN": "18242", "SCANS": "18242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9602010000-0ea90e66959b5a50ac95"}, "peaks": [[50.583, 129.0], [57.052502, 168.0], [59.013199, 358.0], [59.269402, 119.0], [71.013298, 352.0], [71.528099, 137.0], [89.024101, 999.0], [94.263702, 142.0], [94.502701, 152.0], [101.024498, 251.0], [119.034798, 304.0], [122.969704, 536.0], [126.288399, 187.0], [179.056793, 469.0], [199.964294, 182.0], [209.330704, 159.0], [306.841309, 170.0], [319.254913, 156.0], [341.138092, 306.0], [421.247894, 200.0], [574.782593, 174.0], [579.354919, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 420.215 Da; putative annotation: N/A; putative formula: C23H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool10_20230523075759:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339782", "EXTRACTSCAN": "18243", "SCANS": "18243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9218620000-d0d26de1281f7a6d6d59"}, "peaks": [[59.012798, 999.0], [71.012703, 166.0], [73.028397, 110.0], [85.028603, 195.0], [89.023399, 313.0], [101.023003, 262.0], [110.402496, 98.0], [179.071701, 194.0], [224.976303, 232.0], [224.998398, 149.0], [310.189789, 108.0], [314.601013, 132.0], [353.178192, 120.0], [354.18219, 211.0], [371.183685, 221.0], [372.191406, 812.0], [384.191101, 142.0], [402.200989, 210.0], [419.207703, 240.0], [420.209991, 441.0], [438.223297, 263.0], [478.135498, 127.0], [584.273193, 575.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 222.1258 Da; putative annotation: N/A; putative formula: C13H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ69_neg_1:scan:2004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339783", "EXTRACTSCAN": "18244", "SCANS": "18244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9502200000-e975a7f13423024e2cc8"}, "peaks": [[57.033501, 463.0], [59.012901, 963.0], [71.012901, 597.0], [71.049103, 249.0], [72.992104, 662.0], [73.028503, 503.0], [75.007698, 213.0], [79.9562, 421.0], [80.964104, 662.0], [83.049301, 226.0], [85.028297, 371.0], [87.007698, 878.0], [87.0439, 328.0], [89.023201, 535.0], [95.049202, 209.0], [96.959099, 457.0], [97.028397, 246.0], [99.0075, 209.0], [101.023201, 262.0], [109.064796, 288.0], [111.0439, 347.0], [113.0233, 361.0], [113.059998, 248.0], [115.0392, 281.0], [121.064796, 235.0], [125.023598, 259.0], [125.0597, 360.0], [137.060303, 219.0], [137.095596, 206.0], [139.038803, 353.0], [139.075607, 239.0], [149.0961, 251.0], [151.076294, 232.0], [151.112, 239.0], [167.071396, 211.0], [177.128098, 221.0], [193.122696, 226.0], [195.101395, 214.0], [207.102997, 211.0], [221.117599, 225.0], [221.274399, 389.0], [309.171112, 315.0], [335.150085, 261.0], [353.160614, 293.0], [371.118011, 208.0], [371.166809, 367.0], [379.138, 343.0], [397.149414, 365.0], [415.102509, 999.0], [415.166992, 969.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 257.9894 Da; putative annotation: N/A; putative formula: C8H2N8O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B1:scan:1178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339784", "EXTRACTSCAN": "18245", "SCANS": "18245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-2970000000-02830ee0859e9c147271"}, "peaks": [[71.361397, 31.0], [90.034897, 349.0], [100.8265, 31.0], [111.737099, 30.0], [114.869202, 33.0], [145.904602, 33.0], [148.994095, 131.0], [150.001999, 682.0], [163.016098, 31.0], [171.983398, 36.0], [174.997299, 703.0], [201.012604, 45.0], [235.000504, 999.0], [256.981415, 254.0], [264.226898, 39.0], [287.85611, 40.0], [300.973511, 75.0], [331.484711, 37.0], [484.358398, 34.0], [497.331207, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Formyl-1H-indole-5-carbonitrile (delta mass: 16.0293 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F9_ms2_neg:scan:2123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339785", "EXTRACTSCAN": "18246", "SCANS": "18246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-c4da4887303b8f287f83"}, "peaks": [[68.016197, 49.0], [79.957497, 23.0], [96.0392, 34.0], [109.049301, 11.0], [114.049301, 42.0], [124.044998, 16.0], [125.032997, 16.0], [126.036598, 76.0], [138.041, 32.0], [139.044296, 305.0], [139.058502, 13.0], [140.047699, 999.0], [141.044601, 12.0], [141.059097, 32.0], [142.063095, 156.0], [167.039001, 17.0], [168.042496, 106.0], [169.0457, 302.0], [170.0457, 139.0], [184.065399, 38.0], [185.069, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 317.1638 Da; putative annotation: N/A; putative formula: C19H27NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_91NEG:scan:5215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339786", "EXTRACTSCAN": "18247", "SCANS": "18247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-4902500000-3c06308e00ebdeaea2da"}, "peaks": [[51.793598, 12.0], [52.858501, 11.0], [58.4147, 10.0], [71.014297, 53.0], [71.016098, 11.0], [74.130402, 11.0], [74.325798, 10.0], [75.009003, 42.0], [85.030098, 281.0], [87.009201, 39.0], [88.081001, 11.0], [88.321404, 13.0], [89.024902, 15.0], [90.424599, 11.0], [93.101097, 11.0], [93.389198, 11.0], [95.014603, 122.0], [99.009499, 98.0], [100.931, 17.0], [100.934402, 264.0], [101.934502, 113.0], [103.004303, 25.0], [111.009697, 12.0], [113.025299, 558.0], [115.004402, 29.0], [117.019997, 40.0], [129.020096, 33.0], [129.444504, 12.0], [130.945297, 125.0], [131.945404, 73.0], [140.108994, 31.0], [146.166901, 12.0], [147.046005, 36.0], [148.053802, 21.0], [157.015198, 13.0], [173.765793, 11.0], [175.026596, 109.0], [175.040894, 26.0], [176.049301, 122.0], [217.088898, 34.0], [246.738007, 11.0], [264.407013, 11.0], [314.116302, 11.0], [316.158203, 456.0], [335.509186, 11.0], [397.517212, 13.0], [410.43689, 11.0], [418.565186, 12.0], [429.217407, 72.0], [492.191986, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 383.1446 Da; putative annotation: N/A; putative formula: C16H33NOS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339787", "EXTRACTSCAN": "18248", "SCANS": "18248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-9500000000-c470ef36d494bb9e35af"}, "peaks": [[55.814499, 57.0], [58.2812, 58.0], [59.013699, 150.0], [71.013901, 77.0], [72.993103, 84.0], [74.188202, 61.0], [75.009003, 999.0], [80.786102, 76.0], [84.791199, 65.0], [98.2808, 65.0], [112.356796, 58.0], [146.130798, 66.0], [165.041504, 950.0], [504.922394, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 120.0426 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:46:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339788", "EXTRACTSCAN": "18249", "SCANS": "18249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-41fb16428fa0a9922fe5"}, "peaks": [[71.014099, 99.0], [73.0298, 52.0], [83.014397, 41.0], [87.009399, 17.0], [89.025101, 85.0], [97.030502, 38.0], [101.025398, 168.0], [113.025703, 47.0], [119.035797, 999.0], [143.0345, 35.0], [161.044495, 163.0], [179.054398, 71.0], [221.065994, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 220.1468 Da; putative annotation: N/A; putative formula: C14H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339789", "EXTRACTSCAN": "18250", "SCANS": "18250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvr-9560000000-f2d8231cb8f975a4b89a"}, "peaks": [[55.041401, 151.0], [59.016499, 999.0], [71.0168, 409.0], [83.013, 47.0], [89.024002, 602.0], [101.021599, 51.0], [101.069199, 103.0], [110.976601, 215.0], [113.022598, 244.0], [119.030403, 390.0], [125.104797, 171.0], [162.054703, 65.0], [201.1241, 579.0], [213.131699, 75.0], [219.141296, 567.0], [231.141495, 349.0], [367.152313, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 211.0629 Da; putative annotation: N/A; putative formula: C5H13N3O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:10802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339790", "EXTRACTSCAN": "18251", "SCANS": "18251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7903000000-ac470687cee85e7916be"}, "peaks": [[50.4897, 34.0], [51.688202, 36.0], [56.023102, 42.0], [59.012798, 128.0], [59.929401, 44.0], [71.012703, 359.0], [71.805, 49.0], [72.016197, 87.0], [73.016899, 57.0], [73.708397, 41.0], [74.0205, 55.0], [82.273804, 45.0], [85.290001, 44.0], [87.0075, 63.0], [89.0233, 878.0], [90.026604, 291.0], [91.027802, 189.0], [92.215698, 97.0], [92.221901, 146.0], [99.994102, 44.0], [101.023399, 245.0], [102.027, 157.0], [103.027702, 107.0], [104.030998, 75.0], [112.061203, 46.0], [113.023697, 158.0], [114.0271, 84.0], [114.580498, 45.0], [115.027901, 96.0], [119.033997, 440.0], [120.0373, 224.0], [121.0382, 169.0], [140.897598, 47.0], [143.033997, 53.0], [144.037003, 54.0], [161.044601, 88.0], [162.047394, 77.0], [164.052307, 100.0], [172.594696, 53.0], [179.054794, 283.0], [180.057693, 320.0], [181.058304, 237.0], [182.062195, 210.0], [185.248505, 47.0], [273.22821, 49.0], [342.109406, 156.0], [343.110199, 161.0], [344.113892, 999.0], [382.732788, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:TUE00127 Benzophenone-2|2,2',4,4'-tetrahydroxybenzophenone (delta mass: 110.0364 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339791", "EXTRACTSCAN": "18252", "SCANS": "18252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0933000000-8a598f45d5f0ef8956e6"}, "peaks": [[78.957497, 45.0], [108.020401, 15.0], [109.028099, 417.0], [111.007202, 24.0], [123.007401, 58.0], [124.015297, 72.0], [133.028503, 56.0], [135.044098, 35.0], [146.036102, 277.0], [147.043793, 27.0], [151.038803, 97.0], [152.994705, 80.0], [157.064697, 43.0], [158.036301, 11.0], [159.0439, 52.0], [160.051605, 13.0], [161.0233, 44.0], [163.038895, 21.0], [164.0457, 12.0], [173.059692, 195.0], [174.031097, 10.0], [174.067795, 52.0], [175.039398, 25.0], [175.075394, 999.0], [176.079407, 11.0], [177.018005, 43.0], [179.033997, 26.0], [187.0392, 51.0], [189.054596, 24.0], [191.0345, 15.0], [191.070297, 24.0], [201.054794, 287.0], [202.062805, 64.0], [203.034103, 53.0], [203.070908, 13.0], [204.042206, 32.0], [205.049606, 33.0], [217.049698, 16.0], [218.057495, 16.0], [219.065399, 72.0], [245.045303, 69.0], [267.066315, 72.0], [268.074188, 28.0], [282.052704, 66.0], [293.080902, 45.0], [295.060303, 11.0], [296.068787, 134.0], [311.091888, 290.0], [327.087708, 13.0], [355.082092, 683.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 60.9711 Da; putative annotation: N/A; putative formula: NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0292_3:scan:2350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339792", "EXTRACTSCAN": "18253", "SCANS": "18253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-abccc8956f4a06f7c05f"}, "peaks": [[63.890598, 17.0], [64.4925, 19.0], [67.991096, 18.0], [96.991699, 61.0], [98.023399, 31.0], [112.038696, 41.0], [115.628998, 20.0], [124.002701, 29.0], [128.981705, 50.0], [135.415604, 19.0], [141.005402, 50.0], [147.044495, 19.0], [151.997604, 224.0], [156.0289, 87.0], [164.070404, 901.0], [165.073502, 33.0], [171.974701, 22.0], [184.024002, 999.0], [184.0336, 22.0], [198.886398, 19.0], [203.013, 18.0], [207.076706, 143.0], [236.7677, 22.0], [242.985901, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 298.2505 Da; putative annotation: N/A; putative formula: C18H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_F9:scan:1906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339793", "EXTRACTSCAN": "18254", "SCANS": "18254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9141000000-c6716459058d8d1238a3"}, "peaks": [[59.013199, 607.0], [68.650002, 173.0], [70.427696, 159.0], [71.0131, 306.0], [72.469299, 209.0], [83.2873, 179.0], [89.024101, 999.0], [89.4711, 229.0], [113.025299, 188.0], [165.662003, 222.0], [181.703796, 214.0], [247.413895, 212.0], [285.797485, 233.0], [290.343292, 262.0], [297.243591, 599.0], [357.287689, 216.0], [364.319305, 257.0], [451.144196, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 282.2562 Da; putative annotation: N/A; putative formula: C18H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:7028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339794", "EXTRACTSCAN": "18255", "SCANS": "18255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2390000000-4dda00f8a3b04439159b"}, "peaks": [[59.012501, 85.0], [59.323101, 28.0], [67.919601, 31.0], [69.392799, 171.0], [70.1017, 29.0], [96.777496, 62.0], [97.028, 150.0], [103.099503, 27.0], [133.002808, 28.0], [152.995605, 28.0], [162.030899, 224.0], [174.030701, 60.0], [177.055298, 143.0], [189.054901, 59.0], [214.062897, 124.0], [229.086304, 185.0], [247.097504, 219.0], [273.076599, 63.0], [281.248291, 112.0], [291.087311, 999.0], [373.123688, 29.0], [379.702209, 31.0], [573.344971, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 36.9334 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:3853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339795", "EXTRACTSCAN": "18256", "SCANS": "18256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1900000000-06ae72b5e0dd374ba33b"}, "peaks": [[79.955803, 490.0], [80.963699, 41.0], [81.951599, 10.0], [107.048698, 763.0], [108.051903, 59.0], [123.043701, 276.0], [124.047203, 21.0], [134.035904, 47.0], [138.018204, 46.0], [150.0457, 19.0], [150.054794, 999.0], [160.841293, 20.0], [162.837906, 17.0], [163.075394, 12.0], [178.026596, 28.0], [187.006195, 259.0], [188.008896, 27.0], [203.001205, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 232.1308 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:2639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339796", "EXTRACTSCAN": "18257", "SCANS": "18257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00aj-9645000000-11b63c875c1914e47f81"}, "peaks": [[59.0126, 428.0], [69.486, 344.0], [71.012497, 431.0], [71.783699, 60.0], [73.028, 193.0], [79.956398, 51.0], [83.012398, 117.0], [85.027901, 177.0], [89.022903, 75.0], [89.038101, 61.0], [96.780403, 69.0], [99.007698, 80.0], [99.924698, 68.0], [101.023003, 310.0], [105.033203, 54.0], [113.022797, 128.0], [119.704498, 49.0], [133.027802, 67.0], [135.951599, 57.0], [144.195404, 55.0], [161.044296, 143.0], [172.031998, 55.0], [177.018097, 642.0], [213.983704, 55.0], [244.036102, 67.0], [246.307495, 69.0], [249.133698, 801.0], [335.1716, 269.0], [343.001312, 61.0], [344.999512, 82.0], [381.175812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 486.1589 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_H9:scan:84", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339797", "EXTRACTSCAN": "18258", "SCANS": "18258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5910000000-cd985975f031356e174f"}, "peaks": [[53.673698, 51.0], [55.9389, 55.0], [59.0131, 209.0], [61.775299, 63.0], [64.194504, 58.0], [66.104103, 66.0], [66.819, 68.0], [71.013397, 235.0], [73.029099, 69.0], [87.008301, 126.0], [89.024002, 387.0], [91.9179, 89.0], [101.0243, 213.0], [112.985497, 202.0], [113.024597, 88.0], [119.035301, 85.0], [125.097099, 147.0], [125.876198, 71.0], [126.631203, 69.0], [129.055298, 73.0], [143.035507, 98.0], [179.056305, 215.0], [187.097397, 999.0], [221.067398, 111.0], [257.645386, 85.0], [270.034607, 68.0], [383.118805, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 84.0207 Da; putative annotation: 2-Oxobutyric acid - 40.0 eV; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-3-E138_IR002__209:scan:1314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339798", "EXTRACTSCAN": "18259", "SCANS": "18259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9300000000-8c7f185262d9e5d8e612"}, "peaks": [[52.5546, 65.0], [53.751099, 65.0], [55.017399, 84.0], [56.606201, 79.0], [59.012199, 999.0], [67.010101, 78.0], [69.879501, 78.0], [71.0121, 721.0], [73.027802, 482.0], [84.988098, 72.0], [85.027802, 348.0], [85.196999, 78.0], [87.007004, 106.0], [91.3573, 78.0], [93.981796, 78.0], [99.007301, 94.0], [101.0168, 86.0], [101.022598, 607.0], [111.334602, 82.0], [113.022797, 113.0], [148.427902, 84.0], [158.117996, 92.0], [161.0439, 154.0], [176.576706, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 518.2892 Da; putative annotation: N/A; putative formula: C29H42O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339799", "EXTRACTSCAN": "18260", "SCANS": "18260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-6500109000-5c0656a56006b05401bb"}, "peaks": [[53.060299, 55.0], [59.0126, 274.0], [67.678398, 142.0], [67.682404, 197.0], [71.012497, 237.0], [73.028099, 63.0], [85.028099, 100.0], [101.023201, 145.0], [109.128098, 44.0], [113.023399, 126.0], [143.106506, 70.0], [161.044693, 451.0], [173.045395, 51.0], [191.055206, 56.0], [205.065598, 77.0], [222.994003, 51.0], [398.161499, 53.0], [443.282104, 199.0], [527.70343, 52.0], [633.330322, 525.0], [679.334717, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 206.0422 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:8149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339800", "EXTRACTSCAN": "18261", "SCANS": "18261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-4924000000-2f89d2872f6b7e9280d3"}, "peaks": [[51.214298, 89.0], [51.3661, 74.0], [51.6115, 73.0], [59.0131, 205.0], [65.741402, 78.0], [71.013199, 173.0], [74.5625, 79.0], [82.0448, 80.0], [83.049896, 396.0], [89.024101, 246.0], [91.878098, 86.0], [95.643898, 87.0], [109.029404, 230.0], [111.008499, 103.0], [121.029503, 999.0], [123.008698, 171.0], [125.024399, 332.0], [147.045303, 286.0], [156.924805, 82.0], [161.0242, 112.0], [161.060699, 153.0], [165.019394, 93.0], [166.998596, 101.0], [169.014099, 613.0], [190.778595, 83.0], [191.035004, 91.0], [198.130402, 85.0], [205.086899, 792.0], [227.032898, 86.0], [275.020508, 121.0], [295.860901, 105.0], [300.999115, 260.0], [327.124115, 365.0], [371.113495, 560.0], [372.115112, 144.0], [380.459595, 83.0], [387.337097, 107.0], [387.480408, 103.0], [469.318207, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 337.1156 Da; putative annotation: N/A; putative formula: C10H20N5O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339801", "EXTRACTSCAN": "18262", "SCANS": "18262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-5931000000-be5de0eaab7513a9ed66"}, "peaks": [[59.012798, 160.0], [71.012604, 184.0], [72.702003, 79.0], [89.023499, 936.0], [101.023697, 100.0], [114.054901, 171.0], [128.034302, 999.0], [131.034103, 207.0], [132.037704, 100.0], [142.0495, 230.0], [146.0457, 118.0], [155.565002, 86.0], [163.355392, 70.0], [168.066498, 83.0], [192.066101, 144.0], [200.055496, 268.0], [212.055695, 183.0], [221.101807, 238.0], [222.106201, 191.0], [272.078705, 89.0], [347.866608, 80.0], [354.146698, 118.0], [396.185791, 129.0], [486.215912, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 148.0369 Da; putative annotation: N/A; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339802", "EXTRACTSCAN": "18263", "SCANS": "18263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-8900500000-42324c7136ed3a310ac2"}, "peaks": [[50.678101, 36.0], [52.957298, 31.0], [59.012798, 419.0], [71.012802, 100.0], [72.861298, 35.0], [73.028503, 45.0], [75.007698, 295.0], [75.326897, 34.0], [78.363197, 34.0], [78.957603, 31.0], [85.028297, 47.0], [87.007797, 238.0], [89.023399, 293.0], [97.028603, 57.0], [101.023201, 137.0], [101.707703, 38.0], [105.018303, 227.0], [111.0075, 38.0], [113.0233, 81.0], [128.0345, 40.0], [129.018005, 70.0], [131.033707, 126.0], [141.018005, 98.0], [146.045105, 159.0], [147.029099, 501.0], [149.044403, 144.0], [161.044006, 44.0], [179.055496, 38.0], [191.054993, 116.0], [214.812607, 35.0], [221.066193, 53.0], [222.0224, 41.0], [227.611099, 42.0], [306.187286, 49.0], [353.107788, 82.0], [399.106903, 49.0], [453.125793, 155.0], [489.14679, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 678.224 Da; putative annotation: N/A; putative formula: C40H26N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339803", "EXTRACTSCAN": "18264", "SCANS": "18264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9821100000-4c2aeffd30304b12dd87"}, "peaks": [[59.012798, 464.0], [59.852001, 170.0], [70.313904, 144.0], [71.012802, 506.0], [73.028397, 600.0], [80.178398, 188.0], [85.028397, 155.0], [89.0233, 293.0], [97.028198, 337.0], [101.023201, 999.0], [113.023804, 307.0], [128.033997, 544.0], [143.033905, 223.0], [161.045105, 477.0], [221.066406, 310.0], [233.258194, 163.0], [255.885101, 163.0], [306.186096, 146.0], [383.122894, 187.0], [411.773499, 156.0], [425.126007, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 120.0932 Da; putative annotation: N/A; putative formula: C9H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:2486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339804", "EXTRACTSCAN": "18265", "SCANS": "18265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5890000000-615423eb48bc92ec8971"}, "peaks": [[43.016998, 17.0], [58.835201, 17.0], [59.009899, 651.0], [61.983002, 51.0], [71.009697, 51.0], [73.025299, 85.0], [85.025299, 189.0], [87.002602, 15.0], [89.022499, 51.0], [97.063599, 34.0], [101.020103, 324.0], [111.037399, 17.0], [113.056099, 34.0], [115.071899, 138.0], [117.030998, 17.0], [119.034203, 34.0], [121.097801, 15.0], [123.079201, 17.0], [124.033699, 17.0], [131.029099, 115.0], [135.021301, 17.0], [137.052307, 17.0], [138.062698, 154.0], [139.066895, 68.0], [139.998199, 17.0], [147.028503, 17.0], [161.036407, 17.0], [163.056198, 248.0], [164.041107, 17.0], [166.068802, 17.0], [167.111801, 34.0], [168.079697, 118.0], [169.705307, 17.0], [179.095703, 17.0], [181.060898, 51.0], [191.144608, 68.0], [193.119904, 17.0], [194.136902, 34.0], [209.1539, 34.0], [219.100693, 17.0], [235.131393, 85.0], [238.119095, 17.0], [239.106903, 17.0], [252.359406, 17.0], [253.136993, 999.0], [255.025497, 17.0], [265.247986, 17.0], [282.380615, 17.0], [283.020996, 17.0], [283.264587, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run184:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339805", "EXTRACTSCAN": "18266", "SCANS": "18266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-1900000000-6b5752c1af26cf00b7f0"}, "peaks": [[59.013599, 227.0], [69.034401, 23.0], [70.779099, 11.0], [71.013603, 49.0], [71.050003, 24.0], [72.940399, 11.0], [76.884697, 10.0], [83.050003, 10.0], [85.029404, 19.0], [87.042603, 13.0], [87.044998, 180.0], [89.024399, 12.0], [94.834702, 10.0], [99.045097, 39.0], [100.953201, 30.0], [101.060699, 86.0], [113.024399, 53.0], [121.3843, 11.0], [127.076401, 22.0], [129.055695, 951.0], [129.063797, 16.0], [131.034897, 313.0], [139.697403, 10.0], [143.034698, 10.0], [144.943298, 19.0], [145.029694, 19.0], [145.087097, 19.0], [147.066299, 960.0], [157.014206, 46.0], [171.066605, 18.0], [173.501801, 25.0], [178.216095, 11.0], [189.040604, 21.0], [189.056198, 26.0], [189.069107, 11.0], [189.076904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 336.2744 Da; putative annotation: N/A; putative formula: C16H32N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339806", "EXTRACTSCAN": "18267", "SCANS": "18267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-2900300000-1ffc3702ae4eba28bd02"}, "peaks": [[52.070202, 13.0], [52.3689, 21.0], [53.249199, 14.0], [57.4505, 12.0], [59.901501, 12.0], [61.661701, 12.0], [61.986801, 52.0], [62.4641, 13.0], [71.048798, 192.0], [71.839104, 13.0], [81.410896, 14.0], [83.0485, 17.0], [91.796402, 38.0], [91.802696, 61.0], [117.032997, 20.0], [133.028305, 45.0], [134.036194, 33.0], [135.033005, 22.0], [135.043793, 999.0], [135.054398, 36.0], [136.047104, 44.0], [161.023102, 98.0], [171.029007, 32.0], [177.309006, 18.0], [179.033905, 752.0], [179.049896, 20.0], [180.037292, 40.0], [253.124802, 14.0], [298.313507, 15.0], [335.04599, 15.0], [335.126099, 19.0], [343.265015, 21.0], [355.263885, 86.0], [399.32431, 74.0], [425.305603, 23.0], [427.321686, 27.0], [443.315796, 130.0], [444.323395, 20.0], [453.300415, 56.0], [471.310699, 452.0], [472.311707, 27.0], [515.29248, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3-Chloro-4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 87.9749 Da; putative annotation: N/A; putative formula: CH2N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_72_EMR_04_51_JR_Hilic_neg-EMR_04_51_JR:scan:1246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339807", "EXTRACTSCAN": "18268", "SCANS": "18268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0193000000-f5acb222acd42611dbe4"}, "peaks": [[98.977699, 19.0], [140.0047, 31.0], [142.968597, 64.0], [143.000504, 108.0], [168.988495, 21.0], [170.998795, 14.0], [182.013702, 22.0], [183.990601, 14.0], [186.990005, 29.0], [198.986603, 15.0], [210.008698, 92.0], [212.027405, 178.0], [214.912201, 31.0], [215.001205, 23.0], [227.985107, 24.0], [232.924698, 37.0], [234.922104, 16.0], [240.990005, 12.0], [241.886002, 25.0], [255.211304, 42.0], [256.014587, 999.0], [256.808014, 34.0], [268.893188, 52.0], [300.00589, 207.0], [343.995697, 354.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 342.096 Da; putative annotation: N/A; putative formula: C15H18O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339808", "EXTRACTSCAN": "18269", "SCANS": "18269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udm-1912000000-330782132efd89562061"}, "peaks": [[59.012402, 231.0], [71.012398, 216.0], [83.012299, 30.0], [85.027901, 50.0], [87.007202, 37.0], [89.023003, 183.0], [101.023201, 133.0], [113.0233, 110.0], [119.033699, 60.0], [121.028, 42.0], [123.0438, 67.0], [125.0233, 114.0], [137.023407, 86.0], [138.030807, 112.0], [139.039093, 56.0], [149.059906, 47.0], [151.038696, 43.0], [152.010406, 32.0], [152.047195, 31.0], [153.018799, 81.0], [153.054596, 999.0], [165.055099, 95.0], [167.034103, 242.0], [167.070007, 45.0], [179.033905, 91.0], [181.013199, 138.0], [182.021194, 169.0], [182.058105, 57.0], [183.029007, 211.0], [195.065796, 43.0], [196.037399, 100.0], [197.044998, 983.0], [197.081406, 165.0], [209.082397, 46.0], [211.060196, 93.0], [212.068802, 67.0], [224.032501, 68.0], [225.040497, 28.0], [227.092499, 97.0], [239.055801, 430.0], [269.067291, 37.0], [299.078308, 60.0], [311.077698, 231.0], [326.064514, 115.0], [327.072815, 203.0], [341.088104, 586.0], [359.150604, 82.0], [495.152802, 192.0], [507.110504, 38.0], [539.18457, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 364.0999 Da; putative annotation: N/A; putative formula: C27H12N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339809", "EXTRACTSCAN": "18270", "SCANS": "18270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3914000000-275046b1bc344b916542"}, "peaks": [[58.004601, 47.0], [59.012501, 264.0], [71.012497, 284.0], [73.028099, 22.0], [74.992401, 21.0], [75.007401, 43.0], [83.009697, 110.0], [84.020401, 25.0], [85.028198, 89.0], [87.007401, 26.0], [89.023102, 88.0], [95.012199, 18.0], [96.9589, 34.0], [99.0065, 35.0], [101.0084, 27.0], [101.023102, 364.0], [102.987503, 20.0], [111.005699, 23.0], [112.015503, 61.0], [112.984398, 32.0], [113.007896, 23.0], [113.0233, 274.0], [119.033501, 34.0], [123.005699, 19.0], [137.021103, 21.0], [141.004196, 27.0], [141.0159, 473.0], [142.019196, 18.0], [143.033905, 23.0], [143.990402, 19.0], [153.003693, 37.0], [153.015793, 307.0], [154.019501, 18.0], [165.0159, 71.0], [166.995193, 50.0], [179.055298, 25.0], [183.013901, 20.0], [183.026901, 432.0], [184.029602, 35.0], [195.012207, 111.0], [195.027695, 59.0], [201.039093, 18.0], [213.038101, 36.0], [243.032898, 184.0], [244.036896, 57.0], [303.059296, 20.0], [341.109406, 115.0], [363.091003, 999.0], [364.094391, 152.0], [407.082306, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 520.2511 Da; putative annotation: N/A; putative formula: C29H36N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:10869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339810", "EXTRACTSCAN": "18271", "SCANS": "18271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5c-9531010000-a14f243f831cd35c5878"}, "peaks": [[54.349098, 182.0], [59.0131, 402.0], [67.107597, 236.0], [69.083397, 214.0], [69.2677, 192.0], [72.890602, 233.0], [75.462799, 230.0], [77.410797, 224.0], [77.640099, 210.0], [83.049797, 879.0], [91.9132, 495.0], [105.537598, 226.0], [116.836502, 242.0], [119.610001, 208.0], [121.029503, 607.0], [130.622894, 271.0], [171.7603, 245.0], [173.181396, 201.0], [190.839996, 284.0], [204.870499, 250.0], [205.087097, 999.0], [225.445206, 284.0], [311.1297, 356.0], [338.825714, 273.0], [422.257385, 282.0], [500.381409, 287.0], [503.969513, 243.0], [633.590576, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamylglutamine (delta mass: 129.0445 Da; putative annotation: N/A; putative formula: C6H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD2-0803-NEG:scan:1458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339811", "EXTRACTSCAN": "18272", "SCANS": "18272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0951200000-2e31a05f6098c52f99dc"}, "peaks": [[127.053703, 146.0], [128.037094, 999.0], [145.065399, 553.0], [158.922806, 53.0], [194.098602, 116.0], [238.082901, 465.0], [256.091705, 271.0], [274.108795, 390.0], [367.122986, 320.0], [385.000885, 41.0], [403.154388, 515.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 230.0427 Da; putative annotation: N/A; putative formula: C9H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339812", "EXTRACTSCAN": "18273", "SCANS": "18273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-7921000000-0ca1b7ac0e42f57c661f"}, "peaks": [[57.033699, 106.0], [59.013, 400.0], [67.018204, 106.0], [69.033997, 142.0], [71.013199, 609.0], [72.992401, 378.0], [73.028801, 273.0], [75.008102, 245.0], [81.034203, 101.0], [83.013397, 112.0], [85.029099, 298.0], [87.008202, 622.0], [89.024002, 189.0], [97.029198, 148.0], [99.0084, 465.0], [101.024002, 183.0], [109.029503, 182.0], [111.008499, 121.0], [111.045197, 100.0], [113.024498, 211.0], [115.003403, 509.0], [117.019096, 95.0], [123.045601, 123.0], [125.024597, 163.0], [127.040298, 113.0], [129.019302, 106.0], [135.029907, 97.0], [137.024597, 169.0], [139.003403, 273.0], [139.039993, 190.0], [141.019104, 167.0], [143.035294, 101.0], [151.0401, 105.0], [155.0354, 127.0], [167.034897, 188.0], [171.0298, 168.0], [173.045395, 360.0], [175.024597, 999.0], [179.0354, 137.0], [195.029907, 180.0], [211.024902, 180.0], [213.040604, 484.0], [225.040802, 164.0], [243.051804, 131.0], [271.045502, 126.0], [273.061798, 207.0], [301.0578, 109.0], [303.072998, 220.0], [361.078094, 496.0], [421.097687, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 174.0658 Da; putative annotation: N/A; putative formula: C7H6N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339813", "EXTRACTSCAN": "18274", "SCANS": "18274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9810000000-0375489afecdffe85e0c"}, "peaks": [[57.033501, 183.0], [59.012798, 999.0], [71.012901, 864.0], [72.992104, 636.0], [73.028503, 303.0], [75.007698, 287.0], [78.957901, 245.0], [79.9562, 167.0], [80.964104, 241.0], [83.012802, 337.0], [85.028397, 647.0], [87.007797, 942.0], [89.023399, 733.0], [95.012802, 181.0], [96.959099, 782.0], [96.968399, 179.0], [97.028503, 276.0], [99.007599, 444.0], [99.044197, 171.0], [100.039299, 599.0], [101.023499, 875.0], [103.919098, 192.0], [109.028603, 158.0], [110.023499, 175.0], [111.007896, 246.0], [111.044197, 156.0], [112.039597, 655.0], [113.023499, 960.0], [115.039101, 170.0], [116.927399, 245.0], [119.033997, 239.0], [123.044098, 240.0], [124.039497, 173.0], [125.023598, 175.0], [125.872299, 246.0], [127.039001, 345.0], [128.034195, 249.0], [129.018402, 354.0], [139.039001, 159.0], [143.034195, 337.0], [151.075699, 155.0], [157.862198, 249.0], [161.044495, 184.0], [175.112106, 165.0], [189.039398, 168.0], [201.091705, 182.0], [202.071396, 454.0], [234.098297, 733.0], [358.964508, 590.0], [360.959686, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 537.3311 Da; putative annotation: N/A; putative formula: C30H43N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "712.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:6702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339814", "EXTRACTSCAN": "18275", "SCANS": "18275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-2900000000-0c71b2c816ca2fedd2cb"}, "peaks": [[59.013599, 196.0], [71.013802, 57.0], [72.992996, 72.0], [73.029404, 73.0], [79.154297, 13.0], [83.014, 16.0], [85.029404, 35.0], [87.008698, 151.0], [89.024399, 132.0], [100.040398, 389.0], [101.024399, 354.0], [103.040199, 58.0], [113.024399, 146.0], [115.003601, 29.0], [119.034897, 281.0], [129.019302, 98.0], [131.034897, 258.0], [142.050903, 41.0], [157.014206, 105.0], [160.061401, 87.0], [175.013199, 17.0], [175.024704, 999.0], [220.082596, 42.0], [318.083313, 16.0], [336.093292, 16.0], [396.11499, 174.0], [429.195404, 36.0], [430.198486, 17.0], [541.248474, 10.0], [712.355225, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CELLOBIOSE (delta mass: 181.0741 Da; putative annotation: N/A; putative formula: C9H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:2123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339815", "EXTRACTSCAN": "18276", "SCANS": "18276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gz9-3900000000-5d99b0585a4c052143cd"}, "peaks": [[58.624401, 80.0], [60.777901, 83.0], [61.407799, 80.0], [65.111603, 81.0], [71.013702, 227.0], [73.029404, 178.0], [89.0242, 338.0], [91.129898, 82.0], [97.029503, 338.0], [101.024597, 680.0], [101.913101, 83.0], [113.024101, 123.0], [125.282204, 82.0], [136.140594, 97.0], [143.035599, 201.0], [145.863998, 88.0], [148.4702, 94.0], [161.045502, 829.0], [179.055603, 754.0], [180.066696, 999.0], [238.844803, 96.0], [267.197601, 86.0], [293.156006, 97.0], [416.20639, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbinic acid monohydrate CollisionEnergy:102040 (delta mass: 89.9873 Da; putative annotation: N/A; putative formula: C2H3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_CC4T2:scan:2762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339816", "EXTRACTSCAN": "18277", "SCANS": "18277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0059000000-877a8125f4110ac518e9"}, "peaks": [[100.932098, 20.0], [104.928902, 51.0], [207.044998, 58.0], [223.0802, 60.0], [291.14151, 171.0], [293.158203, 206.0], [295.170593, 142.0], [339.164215, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Azacytidine (delta mass: 35.9657 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_92NEG:scan:1428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339817", "EXTRACTSCAN": "18278", "SCANS": "18278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1790000000-c66d6b9d20b5a8015036"}, "peaks": [[53.5201, 69.0], [58.700001, 66.0], [82.030197, 77.0], [110.025299, 354.0], [111.020897, 417.0], [119.164497, 81.0], [134.5121, 91.0], [185.134903, 96.0], [200.0578, 213.0], [243.064499, 999.0], [279.040802, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 180.0191 Da; putative annotation: N/A; putative formula: C5H9O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200427_neg_2:scan:162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339818", "EXTRACTSCAN": "18279", "SCANS": "18279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5922410000-97e7e2b3a7d299223c1f"}, "peaks": [[86.342598, 50.0], [88.039299, 169.0], [89.023003, 507.0], [92.926697, 279.0], [94.923897, 114.0], [96.958603, 308.0], [101.023003, 345.0], [111.007301, 50.0], [113.023003, 376.0], [119.034203, 200.0], [125.023102, 50.0], [127.050697, 110.0], [128.034393, 101.0], [143.034103, 101.0], [145.097198, 129.0], [161.044693, 223.0], [172.107605, 56.0], [178.896896, 195.0], [179.055206, 241.0], [194.132004, 48.0], [201.134705, 51.0], [212.470306, 49.0], [221.067093, 181.0], [234.172501, 52.0], [238.878906, 71.0], [260.873505, 286.0], [312.820099, 75.0], [312.852386, 59.0], [323.067505, 62.0], [323.097687, 250.0], [326.80719, 59.0], [485.150208, 999.0], [485.30191, 89.0], [521.130127, 191.0], [521.271179, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 291.1403 Da; putative annotation: N/A; putative formula: C15H21N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:10038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339819", "EXTRACTSCAN": "18280", "SCANS": "18280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-4900300000-a52dcfa185aa7b0ec135"}, "peaks": [[71.0084, 18.0], [71.012398, 525.0], [71.016403, 18.0], [72.0158, 23.0], [72.991798, 29.0], [73.028099, 116.0], [73.031998, 13.0], [83.012398, 47.0], [85.028099, 145.0], [87.007301, 35.0], [89.0149, 11.0], [89.023003, 588.0], [90.026497, 26.0], [95.012604, 34.0], [99.007599, 39.0], [101.023102, 572.0], [102.026604, 28.0], [112.984497, 115.0], [113.023102, 268.0], [114.026199, 17.0], [119.033699, 266.0], [120.036903, 11.0], [125.023201, 43.0], [129.974594, 999.0], [130.978302, 16.0], [131.033798, 58.0], [143.033905, 76.0], [149.044601, 26.0], [159.0289, 18.0], [161.044601, 214.0], [161.057907, 12.0], [162.048004, 25.0], [179.038895, 11.0], [179.055206, 440.0], [180.058807, 37.0], [180.971893, 12.0], [197.962494, 205.0], [204.956406, 11.0], [221.066299, 128.0], [222.069794, 16.0], [229.086899, 30.0], [248.960403, 22.0], [261.134796, 25.0], [265.9505, 106.0], [333.937988, 14.0], [423.187408, 945.0], [424.191315, 261.0], [425.191315, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 140.0836 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339820", "EXTRACTSCAN": "18281", "SCANS": "18281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9633000000-f637230c2e4d451e8c35"}, "peaks": [[57.033501, 392.0], [59.012798, 641.0], [71.012703, 138.0], [72.991898, 117.0], [73.028397, 252.0], [75.007698, 102.0], [83.012703, 68.0], [83.048798, 110.0], [85.028297, 156.0], [87.007698, 864.0], [87.0439, 107.0], [89.023201, 147.0], [95.049004, 63.0], [97.064598, 198.0], [99.044197, 200.0], [101.023399, 92.0], [109.065102, 88.0], [111.0438, 148.0], [111.080704, 81.0], [113.059502, 163.0], [115.038902, 111.0], [116.927101, 65.0], [123.080498, 66.0], [125.059303, 94.0], [127.038803, 192.0], [127.0755, 79.0], [129.054398, 89.0], [135.080399, 84.0], [137.059204, 116.0], [139.075699, 216.0], [143.070297, 104.0], [145.049896, 169.0], [155.070099, 128.0], [159.064896, 128.0], [169.086197, 79.0], [185.080704, 78.0], [195.1017, 156.0], [197.080795, 106.0], [213.113205, 69.0], [215.090897, 68.0], [221.528595, 88.0], [221.553406, 83.0], [239.092102, 403.0], [255.122894, 140.0], [257.102295, 164.0], [257.137604, 62.0], [273.13501, 187.0], [299.112915, 125.0], [317.123108, 999.0], [317.160889, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 344.183 Da; putative annotation: N/A; putative formula: C17H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:11151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339821", "EXTRACTSCAN": "18282", "SCANS": "18282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044r-9500000000-9515cb82d44e601087e5"}, "peaks": [[51.245899, 45.0], [53.178299, 46.0], [53.247299, 48.0], [57.847099, 53.0], [59.0131, 479.0], [61.987598, 825.0], [64.401901, 48.0], [65.4123, 47.0], [67.107697, 49.0], [71.013199, 555.0], [73.099701, 63.0], [73.684601, 57.0], [78.958397, 69.0], [84.054298, 61.0], [85.028801, 94.0], [85.348396, 56.0], [88.165703, 55.0], [89.023903, 999.0], [89.026497, 89.0], [92.064102, 61.0], [98.879898, 61.0], [99.598, 55.0], [101.024101, 294.0], [113.0242, 266.0], [119.034798, 336.0], [125.024101, 99.0], [131.034897, 245.0], [131.707596, 60.0], [149.045197, 367.0], [157.013397, 62.0], [169.014099, 232.0], [179.056, 155.0], [191.055695, 117.0], [220.309296, 65.0], [261.998413, 62.0], [275.019501, 109.0], [278.017609, 59.0], [287.222809, 63.0], [300.998688, 119.0], [375.460907, 75.0], [471.855713, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 252.1888 Da; putative annotation: N/A; putative formula: C19H24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:1217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339822", "EXTRACTSCAN": "18283", "SCANS": "18283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hba-7920000000-06700db609246aa85418"}, "peaks": [[43.0172, 250.0], [59.010899, 749.0], [61.985001, 500.0], [71.012901, 999.0], [73.027199, 749.0], [76.9702, 250.0], [85.028503, 214.0], [87.007103, 500.0], [89.023003, 749.0], [92.926102, 214.0], [94.981697, 749.0], [97.027901, 999.0], [99.007797, 214.0], [101.021797, 999.0], [113.024803, 500.0], [113.638199, 214.0], [115.047798, 214.0], [115.958603, 214.0], [116.930702, 214.0], [119.029602, 250.0], [125.016899, 500.0], [127.042603, 250.0], [131.031998, 250.0], [132.058701, 214.0], [138.9935, 500.0], [143.033707, 500.0], [149.038696, 214.0], [151.037292, 214.0], [152.984894, 500.0], [154.943207, 250.0], [155.947205, 214.0], [158.046204, 214.0], [161.042603, 999.0], [163.031906, 214.0], [165.049606, 214.0], [167.234299, 214.0], [179.054794, 999.0], [221.068497, 250.0], [226.947403, 250.0], [238.899704, 250.0], [242.985596, 250.0], [255.2332, 500.0], [281.25589, 250.0], [283.262909, 749.0], [305.210693, 250.0], [311.161499, 250.0], [323.045807, 250.0], [339.201904, 250.0], [400.974091, 250.0], [401.233002, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 614.2509 Da; putative annotation: N/A; putative formula: C28H42N2O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-83_NEG:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339823", "EXTRACTSCAN": "18284", "SCANS": "18284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03do-0000022900-21ebe161d1579b6d1cfc"}, "peaks": [[367.1185, 14.0], [368.11969, 12.0], [373.125702, 14.0], [387.145203, 37.0], [403.142487, 15.0], [416.151001, 31.0], [417.155212, 117.0], [471.16861, 30.0], [535.200684, 18.0], [551.187317, 13.0], [563.194214, 15.0], [564.200378, 43.0], [565.212219, 467.0], [577.208191, 21.0], [581.203796, 13.0], [583.212585, 29.0], [594.210571, 23.0], [595.216797, 236.0], [599.211914, 22.0], [611.213989, 27.0], [612.220215, 103.0], [613.234192, 435.0], [619.216675, 155.0], [627.243286, 166.0], [649.230286, 39.0], [667.23291, 173.0], [685.241516, 17.0], [713.254883, 477.0], [725.265015, 73.0], [743.263184, 999.0], [755.262573, 67.0], [760.262878, 24.0], [761.286011, 898.0], [773.288025, 559.0], [778.280518, 22.0], [779.285278, 53.0], [790.27002, 22.0], [791.297119, 811.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 128.0588 Da; putative annotation: N/A; putative formula: C5H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-ACR24e:scan:6084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339824", "EXTRACTSCAN": "18285", "SCANS": "18285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9347000000-a88582517ba1b9675576"}, "peaks": [[57.032799, 27.0], [58.004398, 27.0], [59.012199, 742.0], [59.0154, 12.0], [59.016602, 15.0], [71.0121, 221.0], [72.991402, 40.0], [84.020103, 14.0], [85.027802, 306.0], [86.031303, 40.0], [87.007004, 27.0], [87.032097, 32.0], [89.022697, 246.0], [92.1884, 11.0], [95.012199, 12.0], [96.949097, 14.0], [96.958397, 810.0], [96.967499, 13.0], [99.007202, 14.0], [99.079903, 14.0], [101.022697, 214.0], [111.007004, 25.0], [113.022797, 126.0], [119.033401, 124.0], [127.074799, 17.0], [129.017899, 25.0], [138.969193, 15.0], [145.085495, 210.0], [147.028305, 19.0], [157.142502, 12.0], [163.097595, 13.0], [163.111404, 274.0], [168.979904, 16.0], [173.008301, 10.0], [179.054901, 16.0], [191.018906, 21.0], [193.021606, 19.0], [207.1017, 176.0], [209.028305, 38.0], [210.033295, 16.0], [211.033707, 34.0], [241.001602, 201.0], [259.012604, 919.0], [259.040985, 23.0], [289.110992, 30.0], [307.120697, 206.0], [307.139313, 205.0], [381.225586, 13.0], [387.0961, 999.0], [387.16571, 857.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 1.9957 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220903_ACN_1:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339825", "EXTRACTSCAN": "18286", "SCANS": "18286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-4900000000-ba61d48204e9491487e0"}, "peaks": [[56.4174, 77.0], [56.7108, 95.0], [57.033798, 157.0], [58.9632, 87.0], [59.0131, 228.0], [59.695599, 84.0], [67.880997, 92.0], [71.0131, 172.0], [75.008301, 150.0], [85.029099, 289.0], [89.023903, 134.0], [89.132202, 106.0], [89.326797, 89.0], [96.241898, 87.0], [98.971802, 180.0], [101.0242, 120.0], [107.589798, 88.0], [108.021896, 140.0], [117.5811, 129.0], [122.928001, 139.0], [123.044899, 134.0], [129.019302, 477.0], [140.024399, 111.0], [141.138794, 101.0], [147.029999, 830.0], [152.011597, 242.0], [166.891693, 175.0], [166.923798, 118.0], [167.036102, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Histamine (delta mass: 27.9946 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "138.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:1889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339826", "EXTRACTSCAN": "18287", "SCANS": "18287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03el-7900000000-c071cacfd7063ba65280"}, "peaks": [[41.9972, 97.0], [42.0037, 73.0], [44.014099, 248.0], [79.956902, 368.0], [80.036697, 67.0], [81.044098, 505.0], [81.049698, 101.0], [92.023201, 179.0], [93.047997, 144.0], [108.0196, 155.0], [108.028503, 39.0], [110.071297, 999.0], [138.019699, 659.0], [138.0672, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 634.4116 Da; putative annotation: N/A; putative formula: C33H62O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.457000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:4859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339827", "EXTRACTSCAN": "18288", "SCANS": "18288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2400009200-2edc250015e9543187e0"}, "peaks": [[59.012402, 50.0], [67.2658, 19.0], [67.269997, 40.0], [71.012497, 43.0], [85.028397, 34.0], [89.023201, 25.0], [92.658401, 11.0], [101.023499, 82.0], [113.023201, 16.0], [131.033997, 424.0], [149.044693, 12.0], [391.287811, 10.0], [473.363495, 40.0], [517.350281, 23.0], [605.40387, 999.0], [737.44342, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304734 Aristolochic acid C (delta mass: 64.0289 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_38:scan:38553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339828", "EXTRACTSCAN": "18289", "SCANS": "18289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvl-0009000000-aba9c55a2cad55a4508f"}, "peaks": [[300.062012, 560.0], [318.056213, 820.0], [326.03949, 999.0], [344.051208, 693.0], [345.056885, 404.0], [347.421997, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 914.4883 Da; putative annotation: N/A; putative formula: C60H62N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1093.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339829", "EXTRACTSCAN": "18290", "SCANS": "18290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4900000030-e13bf6a2c527c540cfcd"}, "peaks": [[81.033401, 10.0], [83.012802, 42.0], [85.028503, 225.0], [87.007797, 48.0], [89.023399, 672.0], [95.012802, 121.0], [97.028503, 48.0], [98.386398, 42.0], [99.007896, 20.0], [101.023399, 464.0], [113.023399, 874.0], [119.033997, 153.0], [125.023499, 71.0], [131.034103, 85.0], [142.026306, 77.0], [143.034103, 231.0], [149.0448, 69.0], [155.035004, 17.0], [161.0448, 430.0], [167.0345, 11.0], [179.055496, 295.0], [217.072495, 15.0], [220.362595, 16.0], [305.088989, 12.0], [323.097687, 11.0], [399.326385, 26.0], [429.337799, 10.0], [495.348785, 13.0], [525.359009, 55.0], [705.421204, 16.0], [723.433472, 111.0], [735.43158, 64.0], [753.44342, 43.0], [885.486816, 999.0], [1047.53894, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 928.5037 Da; putative annotation: N/A; putative formula: C50H77N2O10PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1107.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339830", "EXTRACTSCAN": "18291", "SCANS": "18291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-5900000040-88481834e36715a0eb36"}, "peaks": [[81.033501, 11.0], [83.012703, 33.0], [85.028397, 191.0], [87.007797, 38.0], [89.023399, 581.0], [89.029701, 15.0], [95.012901, 121.0], [97.028603, 42.0], [99.007401, 23.0], [99.943703, 38.0], [101.015503, 10.0], [101.023399, 436.0], [101.030998, 12.0], [113.023399, 690.0], [119.034203, 116.0], [125.023399, 59.0], [131.034103, 86.0], [142.026505, 67.0], [143.034195, 173.0], [149.044907, 63.0], [155.034195, 10.0], [161.0448, 375.0], [161.059998, 12.0], [179.055496, 166.0], [217.071793, 17.0], [224.870407, 15.0], [303.144989, 35.0], [413.345001, 16.0], [539.376526, 72.0], [605.402588, 18.0], [719.440918, 12.0], [737.44812, 146.0], [749.4505, 53.0], [767.456421, 39.0], [898.49707, 15.0], [899.502075, 999.0], [1061.552368, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 204.0196 Da; putative annotation: N/A; putative formula: C8H13PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin2:scan:2212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339831", "EXTRACTSCAN": "18292", "SCANS": "18292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-0915000000-1f71a86997a8783210fd"}, "peaks": [[58.8708, 31.0], [66.490997, 37.0], [70.983498, 37.0], [77.744003, 42.0], [97.594704, 36.0], [99.747803, 35.0], [108.020599, 488.0], [109.028801, 118.0], [123.044197, 999.0], [135.045197, 48.0], [148.052399, 68.0], [149.060501, 83.0], [161.060501, 54.0], [175.0755, 57.0], [179.071396, 40.0], [188.597397, 33.0], [220.011993, 122.0], [220.038696, 62.0], [230.997803, 33.0], [299.129913, 57.0], [313.14621, 58.0], [328.131897, 266.0], [343.155609, 877.0], [467.208008, 205.0], [532.174927, 55.0], [547.196716, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 575.526 Da; putative annotation: N/A; putative formula: C33H65N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.582000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:3216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339832", "EXTRACTSCAN": "18293", "SCANS": "18293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q39-9310000000-444bb5971c3220c80c83"}, "peaks": [[50.721199, 162.0], [59.012299, 999.0], [71.012199, 551.0], [83.023102, 184.0], [84.007599, 715.0], [89.022697, 814.0], [101.022697, 389.0], [119.033302, 407.0], [124.875999, 206.0], [152.434799, 175.0], [153.560501, 183.0], [201.3815, 195.0], [267.269714, 202.0], [290.245087, 174.0], [333.310089, 188.0], [404.756195, 209.0], [592.529785, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01062 Harmine (delta mass: 58.0421 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339833", "EXTRACTSCAN": "18294", "SCANS": "18294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-9696fc77748b892d09e7"}, "peaks": [[52.770802, 12.0], [196.063797, 125.0], [211.087296, 999.0], [211.106598, 21.0], [220.920303, 16.0], [222.209595, 13.0], [269.130005, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Asp (delta mass: 71.0371 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH4_1:scan:1359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339834", "EXTRACTSCAN": "18295", "SCANS": "18295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2391000000-844e787a5bf28d1aabab"}, "peaks": [[54.184799, 26.0], [56.7374, 26.0], [71.012299, 133.0], [84.629402, 26.0], [88.038902, 262.0], [115.002502, 439.0], [132.029495, 105.0], [155.490494, 27.0], [183.1147, 31.0], [184.849701, 26.0], [200.140198, 999.0], [201.123795, 418.0], [202.126099, 46.0], [272.164307, 172.0], [276.516693, 29.0], [316.152893, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-pyruvic acid (delta mass: 3.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S024:scan:16486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339835", "EXTRACTSCAN": "18296", "SCANS": "18296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0690000000-d098a8c8808490291dd1"}, "peaks": [[116.051903, 151.0], [130.064697, 238.0], [130.070099, 46.0], [158.061401, 427.0], [159.068298, 152.0], [199.084106, 141.0], [200.130997, 142.0], [200.164993, 28.0], [201.113602, 281.0], [202.052505, 999.0], [203.054703, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 294.0497 Da; putative annotation: N/A; putative formula: C13H14N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098471_n:scan:421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339836", "EXTRACTSCAN": "18297", "SCANS": "18297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6914100000-9fb48dc07095845666f0"}, "peaks": [[57.795101, 126.0], [59.012199, 177.0], [59.028099, 110.0], [69.2873, 120.0], [71.012299, 187.0], [89.022903, 504.0], [99.007103, 163.0], [125.0233, 318.0], [130.672195, 116.0], [131.0495, 164.0], [137.023407, 895.0], [149.059906, 405.0], [237.077499, 146.0], [277.180908, 139.0], [311.053589, 999.0], [408.229797, 164.0], [432.558105, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 264.0881 Da; putative annotation: N/A; putative formula: C10H21N2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339837", "EXTRACTSCAN": "18298", "SCANS": "18298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-6163a46c91d0aaff4c8e"}, "peaks": [[71.0131, 127.0], [73.028603, 127.0], [89.025902, 295.0], [97.025398, 127.0], [101.026398, 295.0], [113.019096, 148.0], [119.028397, 127.0], [143.034103, 295.0], [161.041199, 999.0], [179.051498, 443.0], [180.096802, 127.0], [181.409897, 127.0], [218.988602, 127.0], [221.062805, 127.0], [263.077393, 295.0], [281.084686, 127.0], [289.076294, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 27.9871 Da; putative annotation: N/A; putative formula: CHO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:2234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339838", "EXTRACTSCAN": "18299", "SCANS": "18299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9800000000-a845df3a1bebb4323cc7"}, "peaks": [[70.158203, 69.0], [71.014099, 999.0], [72.993401, 130.0], [73.0298, 476.0], [80.582298, 87.0], [82.954803, 168.0], [85.030296, 504.0], [86.061798, 477.0], [87.009499, 96.0], [87.045601, 98.0], [89.024803, 89.0], [99.009697, 119.0], [99.045998, 143.0], [101.025497, 367.0], [103.920799, 78.0], [111.046997, 110.0], [112.041801, 91.0], [113.025902, 573.0], [115.042099, 75.0], [119.186996, 83.0], [125.0252, 121.0], [129.056503, 80.0], [143.034805, 529.0], [145.039993, 133.0], [157.8461, 88.0], [165.444702, 91.0], [189.034195, 498.0], [189.053696, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 106.042 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_027:scan:1539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339839", "EXTRACTSCAN": "18300", "SCANS": "18300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ads-8900000000-5db0201232e34b472952"}, "peaks": [[57.034199, 648.0], [59.013401, 768.0], [66.868896, 228.0], [71.013802, 275.0], [72.992798, 732.0], [73.029099, 359.0], [85.028503, 458.0], [85.283897, 224.0], [87.008797, 338.0], [95.050102, 328.0], [97.029198, 295.0], [107.048897, 334.0], [109.065002, 259.0], [111.044899, 280.0], [113.023399, 267.0], [121.0653, 284.0], [123.044899, 337.0], [123.0812, 314.0], [149.060196, 281.0], [149.097397, 999.0], [167.109406, 277.0], [175.078506, 338.0], [178.285797, 455.0], [193.087494, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 262.1953 Da; putative annotation: N/A; putative formula: C17H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:10483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339840", "EXTRACTSCAN": "18301", "SCANS": "18301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9700300000-95da857ededa66b84829"}, "peaks": [[57.034599, 145.0], [57.674301, 145.0], [59.013599, 424.0], [59.436199, 146.0], [71.013603, 391.0], [72.993103, 254.0], [75.0084, 601.0], [79.231697, 167.0], [85.029099, 427.0], [87.008598, 316.0], [97.065399, 222.0], [101.0242, 158.0], [105.155899, 168.0], [113.0242, 632.0], [127.233902, 157.0], [127.967903, 161.0], [167.108398, 181.0], [168.213699, 150.0], [178.283905, 744.0], [185.118393, 462.0], [279.195587, 255.0], [447.545288, 177.0], [455.232086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 492.3845 Da; putative annotation: N/A; putative formula: C29H53N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.441000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096953_n:scan:2188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339841", "EXTRACTSCAN": "18302", "SCANS": "18302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8904000000-513cedfb82a99b3d3fa0"}, "peaks": [[50.863998, 168.0], [56.7481, 192.0], [57.1758, 151.0], [59.012299, 470.0], [71.012299, 411.0], [89.022903, 999.0], [89.651299, 185.0], [101.022797, 310.0], [119.033501, 426.0], [125.096001, 435.0], [129.616592, 274.0], [138.988998, 192.0], [179.055099, 250.0], [187.097, 648.0], [199.392502, 210.0], [208.354904, 257.0], [324.019592, 212.0], [339.200104, 703.0], [353.21701, 381.0], [377.366089, 220.0], [505.982391, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 456.0933 Da; putative annotation: N/A; putative formula: C18H21N2O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339842", "EXTRACTSCAN": "18303", "SCANS": "18303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9637010000-52bc73dfc91dfc56e92f"}, "peaks": [[50.6745, 98.0], [56.764301, 101.0], [59.0126, 531.0], [65.069504, 109.0], [69.033302, 516.0], [69.207497, 114.0], [69.790604, 112.0], [71.012703, 310.0], [81.401802, 120.0], [89.023201, 671.0], [101.0233, 335.0], [101.908798, 128.0], [104.550697, 121.0], [119.033997, 143.0], [131.983398, 115.0], [179.056107, 265.0], [181.077301, 730.0], [218.418198, 122.0], [247.049805, 261.0], [255.029404, 150.0], [261.066711, 311.0], [275.081787, 196.0], [283.050598, 141.0], [313.099213, 193.0], [314.325714, 145.0], [359.065796, 462.0], [363.136108, 157.0], [389.115387, 999.0], [390.114899, 191.0], [513.854919, 135.0], [551.122009, 126.0], [591.164307, 145.0], [634.77478, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 169.9983 Da; putative annotation: N/A; putative formula: C3H7O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339843", "EXTRACTSCAN": "18304", "SCANS": "18304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ea-7930000000-80379d9287e8f7934db4"}, "peaks": [[57.042301, 87.0], [59.016899, 414.0], [71.014999, 485.0], [71.024002, 65.0], [72.010201, 472.0], [72.993301, 247.0], [73.014503, 33.0], [73.031799, 329.0], [75.009102, 283.0], [75.013702, 100.0], [78.961998, 154.0], [85.030502, 284.0], [87.008301, 575.0], [88.041496, 72.0], [96.967201, 152.0], [98.950996, 57.0], [99.010201, 460.0], [101.026001, 252.0], [110.986702, 142.0], [111.009903, 41.0], [113.030899, 512.0], [129.018402, 893.0], [131.029099, 44.0], [131.047699, 88.0], [134.921295, 224.0], [135.028503, 268.0], [145.056793, 93.0], [152.967804, 95.0], [156.984299, 96.0], [166.976898, 274.0], [168.9991, 450.0], [172.988007, 253.0], [179.056, 206.0], [182.967896, 104.0], [183.016602, 156.0], [195.048203, 563.0], [195.065399, 188.0], [215.000397, 847.0], [233.003799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazol-1-one (delta mass: 79.9516 Da; putative annotation: N/A; putative formula: H3O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ84_neg_1:scan:1142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339844", "EXTRACTSCAN": "18305", "SCANS": "18305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1090000000-ca14ded7fe1d54050b3b"}, "peaks": [[50.5145, 11.0], [79.956299, 118.0], [80.964203, 100.0], [150.091202, 42.0], [172.051498, 24.0], [176.071503, 14.0], [176.107407, 15.0], [184.050903, 21.0], [194.081894, 12.0], [200.046204, 270.0], [201.054001, 48.0], [202.061905, 999.0], [220.099197, 10.0], [238.109406, 21.0], [282.019501, 122.0], [282.06369, 23.0], [282.101807, 37.0], [282.139587, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Gln (delta mass: 39.9959 Da; putative annotation: N/A; putative formula: C2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:10987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339845", "EXTRACTSCAN": "18306", "SCANS": "18306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1931000000-2e6ab7d3ebac33fa9217"}, "peaks": [[44.687099, 34.0], [45.490898, 36.0], [47.261398, 39.0], [58.114399, 36.0], [82.030502, 86.0], [83.860901, 42.0], [84.045998, 40.0], [84.291397, 35.0], [102.056099, 46.0], [109.0411, 68.0], [124.008598, 65.0], [124.040703, 79.0], [127.051804, 163.0], [128.019699, 57.0], [128.035599, 999.0], [128.050903, 70.0], [141.068207, 136.0], [146.046402, 139.0], [166.062195, 47.0], [167.047104, 213.0], [185.0569, 408.0], [194.094299, 130.0], [212.104904, 62.0], [216.297806, 38.0], [238.084503, 128.0], [256.094299, 606.0], [256.136505, 54.0], [295.137604, 35.0], [314.1008, 424.0], [314.154388, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 667.5313 Da; putative annotation: N/A; putative formula: C39H74NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "846.587000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:6647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339846", "EXTRACTSCAN": "18307", "SCANS": "18307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bj-9540001060-34fe0fd4ca39aad1756d"}, "peaks": [[59.013802, 518.0], [59.645802, 329.0], [71.013802, 678.0], [89.024498, 667.0], [119.034798, 360.0], [152.134705, 286.0], [154.799606, 310.0], [161.045197, 326.0], [253.2173, 999.0], [654.656921, 310.0], [810.609924, 803.0], [846.422913, 752.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-O-Feruloylquinic acid (delta mass: 176.0459 Da; putative annotation: trans-Ferulic acid; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339847", "EXTRACTSCAN": "18308", "SCANS": "18308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-6cb62ccf2748fc0bbae1"}, "peaks": [[59.019199, 13.0], [89.024696, 12.0], [111.044998, 30.0], [127.043503, 23.0], [133.619202, 12.0], [134.037506, 439.0], [135.044403, 22.0], [137.0224, 19.0], [149.059006, 125.0], [155.032501, 43.0], [160.0177, 41.0], [162.057907, 39.0], [173.044205, 450.0], [175.041794, 152.0], [178.028107, 36.0], [191.046799, 17.0], [191.053101, 29.0], [193.050598, 999.0], [194.056595, 29.0], [206.044006, 29.0], [255.156296, 26.0], [263.128601, 33.0], [334.068909, 45.0], [349.093292, 199.0], [350.0979, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 113.0855 Da; putative annotation: NORLEUCINE; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:1123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339848", "EXTRACTSCAN": "18309", "SCANS": "18309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-752f5bc2e11d1d98a946"}, "peaks": [[59.012501, 69.0], [71.012398, 298.0], [73.027802, 29.0], [85.028, 51.0], [89.023003, 37.0], [101.023003, 142.0], [113.023201, 58.0], [130.086304, 999.0], [130.093903, 16.0], [131.033707, 76.0], [245.066803, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 196.1466 Da; putative annotation: Massbank:PR309070 FA 12:1+1O; putative formula: C12H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060125:scan:2394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339849", "EXTRACTSCAN": "18310", "SCANS": "18310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0950000000-1ededdc8f6a0f898e0b8"}, "peaks": [[96.4543, 18.0], [98.212402, 12.0], [101.0242, 17.0], [110.479103, 16.0], [113.0243, 123.0], [119.380096, 15.0], [131.034698, 82.0], [131.437302, 19.0], [131.475296, 36.0], [131.492996, 96.0], [131.498901, 58.0], [131.510498, 43.0], [131.515594, 37.0], [131.523407, 24.0], [131.544693, 16.0], [131.686295, 14.0], [140.421494, 14.0], [146.162201, 15.0], [153.087708, 15.0], [157.014297, 30.0], [163.024399, 44.0], [169.174805, 15.0], [175.024399, 185.0], [182.981995, 16.0], [187.526505, 20.0], [193.035004, 999.0], [195.139008, 61.0], [203.170395, 15.0], [204.431503, 14.0], [213.1492, 977.0], [214.153397, 40.0], [221.390503, 16.0], [224.676697, 17.0], [228.479004, 14.0], [264.220398, 20.0], [267.15921, 18.0], [334.852509, 15.0], [342.722809, 15.0], [347.859985, 14.0], [354.024689, 15.0], [371.168701, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 282.1101 Da; putative annotation: Salidroside; putative formula: C14H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:2079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339850", "EXTRACTSCAN": "18311", "SCANS": "18311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9310500000-e527bc42ffcd80909017"}, "peaks": [[55.018299, 38.0], [57.033699, 32.0], [58.005199, 19.0], [59.013199, 444.0], [61.263302, 13.0], [71.013298, 398.0], [72.992699, 43.0], [73.029099, 93.0], [81.687103, 12.0], [83.013397, 85.0], [85.029099, 173.0], [87.008598, 43.0], [89.0242, 140.0], [93.034203, 13.0], [95.013702, 30.0], [96.069199, 12.0], [97.029198, 27.0], [99.008598, 48.0], [101.024399, 255.0], [102.843597, 12.0], [111.008797, 40.0], [113.024597, 101.0], [115.039902, 13.0], [125.024101, 23.0], [131.034698, 84.0], [139.835693, 17.0], [149.045395, 52.0], [150.032303, 24.0], [161.045593, 47.0], [183.012405, 14.0], [190.009094, 57.0], [205.032593, 18.0], [220.834, 14.0], [225.131302, 14.0], [258.651886, 13.0], [286.302887, 15.0], [293.087891, 16.0], [299.113586, 242.0], [311.16861, 62.0], [328.976807, 36.0], [431.155701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 868.4764 Da; putative annotation: (3?,5?,9?,14?,25S)-Spirostan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->4)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyranoside; putative formula: C45H72O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1047.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339851", "EXTRACTSCAN": "18312", "SCANS": "18312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4900000010-6bc62e3db001a97d89f7"}, "peaks": [[72.991898, 17.0], [73.028297, 46.0], [79.388, 17.0], [81.033203, 19.0], [83.012703, 44.0], [85.028603, 261.0], [87.007698, 53.0], [89.023499, 888.0], [89.029701, 42.0], [95.013, 121.0], [97.028397, 55.0], [98.387604, 22.0], [99.007698, 32.0], [101.023499, 540.0], [113.023499, 999.0], [113.031403, 21.0], [119.033897, 171.0], [125.023102, 73.0], [127.039001, 19.0], [129.018906, 20.0], [131.034607, 106.0], [137.022598, 17.0], [142.026093, 56.0], [142.124893, 18.0], [143.034195, 248.0], [149.044403, 66.0], [161.030807, 28.0], [161.044907, 433.0], [179.055801, 287.0], [185.0448, 20.0], [217.071793, 24.0], [218.980499, 124.0], [303.153198, 25.0], [347.291107, 18.0], [399.328308, 25.0], [480.588287, 18.0], [525.359924, 51.0], [705.411926, 22.0], [723.432617, 75.0], [735.433228, 69.0], [753.444519, 44.0], [885.487915, 523.0], [1047.526245, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 162.0565 Da; putative annotation: PARAXANTHINE; putative formula: C7H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097181_n:scan:142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339852", "EXTRACTSCAN": "18313", "SCANS": "18313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9511000000-cbd24da9e8c588928d30"}, "peaks": [[52.367001, 47.0], [56.814602, 55.0], [59.012299, 188.0], [68.996399, 65.0], [71.012398, 233.0], [72.991798, 70.0], [85.027702, 104.0], [89.022903, 245.0], [92.7397, 70.0], [96.958702, 999.0], [98.954597, 95.0], [101.023102, 255.0], [113.023102, 299.0], [143.034302, 110.0], [148.116806, 82.0], [161.044693, 291.0], [166.968399, 64.0], [179.055801, 211.0], [209.688293, 81.0], [221.067703, 84.0], [226.386002, 93.0], [267.867493, 76.0], [323.941711, 74.0], [383.121094, 207.0], [549.443909, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 74.0373 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_12_st2a_Amb_0h_5ul_ddms2:scan:3627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339853", "EXTRACTSCAN": "18314", "SCANS": "18314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9500000000-dc8ab4f42b6cab38bf06"}, "peaks": [[52.399101, 166.0], [58.134701, 149.0], [59.012798, 999.0], [59.042099, 165.0], [59.581299, 157.0], [62.737202, 160.0], [62.9408, 154.0], [71.012901, 438.0], [73.028503, 408.0], [76.704597, 168.0], [77.633003, 199.0], [78.202003, 161.0], [84.8843, 174.0], [85.028397, 152.0], [87.007797, 296.0], [96.948997, 146.0], [96.959099, 616.0], [101.023499, 375.0], [108.987801, 489.0], [112.984802, 196.0], [113.023399, 371.0], [118.148804, 186.0], [123.044197, 235.0], [134.485703, 186.0], [136.855804, 184.0], [138.063797, 147.0], [152.977798, 518.0], [204.701096, 197.0], [221.0923, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-PHOSPHOGLUCONATE (delta mass: 62.112 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3A_neg:scan:1015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339854", "EXTRACTSCAN": "18315", "SCANS": "18315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-020a-7595000000-8437f78c142939a76ec8"}, "peaks": [[57.033501, 130.0], [59.012699, 278.0], [72.991997, 129.0], [78.958, 999.0], [83.049202, 127.0], [85.028397, 171.0], [96.968498, 954.0], [99.0439, 166.0], [111.043999, 130.0], [112.984596, 316.0], [113.023399, 116.0], [121.064598, 111.0], [123.043999, 127.0], [125.0597, 124.0], [137.034607, 313.0], [137.059799, 132.0], [161.096405, 141.0], [177.091003, 112.0], [179.068497, 244.0], [189.090302, 113.0], [189.127808, 150.0], [195.063507, 187.0], [198.917801, 151.0], [205.122803, 149.0], [218.902802, 112.0], [220.899796, 184.0], [221.079102, 171.0], [223.410599, 113.0], [231.102097, 109.0], [231.138504, 137.0], [233.118103, 210.0], [238.909607, 158.0], [239.090607, 416.0], [241.107895, 111.0], [249.114807, 106.0], [251.128098, 187.0], [275.018005, 307.0], [277.1091, 113.0], [277.143799, 127.0], [293.028503, 559.0], [293.140289, 198.0], [295.1185, 188.0], [295.153992, 142.0], [300.864105, 171.0], [311.03949, 437.0], [319.016907, 207.0], [320.852997, 207.0], [321.032715, 831.0], [337.024414, 126.0], [337.128387, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 210.1259 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339855", "EXTRACTSCAN": "18316", "SCANS": "18316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9710200000-dc44149374e5b1baa98d"}, "peaks": [[57.033798, 290.0], [59.012901, 689.0], [67.8452, 152.0], [69.344803, 152.0], [71.012802, 628.0], [71.049202, 235.0], [72.992104, 953.0], [73.028503, 929.0], [75.007797, 704.0], [83.049004, 265.0], [84.741096, 143.0], [85.028603, 524.0], [87.007896, 936.0], [87.0439, 255.0], [89.023499, 375.0], [97.028702, 516.0], [99.006798, 256.0], [99.044098, 237.0], [101.023598, 381.0], [107.0494, 237.0], [109.028801, 329.0], [109.065002, 253.0], [111.044403, 512.0], [113.023102, 430.0], [113.059601, 294.0], [115.0392, 213.0], [117.018402, 266.0], [123.044502, 326.0], [125.023697, 221.0], [125.059799, 318.0], [127.039398, 303.0], [137.060104, 530.0], [139.039703, 268.0], [141.054901, 451.0], [149.059998, 203.0], [151.076004, 340.0], [153.054901, 388.0], [165.090805, 218.0], [177.092102, 230.0], [179.070801, 369.0], [193.0849, 230.0], [209.117905, 229.0], [219.1017, 269.0], [219.917694, 536.0], [219.944, 543.0], [247.098907, 215.0], [303.130402, 226.0], [367.143799, 557.0], [403.115509, 972.0], [403.169586, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 96.0214 Da; putative annotation: N/A; putative formula: C5H4O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339856", "EXTRACTSCAN": "18317", "SCANS": "18317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0770-9640000000-0280aca86d0fc21763d7"}, "peaks": [[54.305698, 54.0], [57.033699, 107.0], [59.012798, 338.0], [60.779099, 55.0], [61.987301, 999.0], [62.268398, 56.0], [63.526001, 59.0], [65.272301, 59.0], [71.012901, 307.0], [75.007797, 417.0], [75.0121, 58.0], [85.028503, 555.0], [87.007896, 377.0], [88.039497, 172.0], [89.023697, 141.0], [90.735199, 66.0], [99.007797, 136.0], [109.028503, 99.0], [115.002701, 327.0], [129.018402, 595.0], [129.102097, 130.0], [132.029694, 99.0], [139.896393, 59.0], [141.018494, 63.0], [157.097305, 737.0], [158.081604, 284.0], [159.028793, 281.0], [182.9729, 112.0], [183.048904, 86.0], [183.115601, 57.0], [187.107697, 63.0], [201.125107, 136.0], [213.087906, 77.0], [222.871506, 62.0], [227.103806, 158.0], [229.118805, 192.0], [247.348099, 58.0], [250.148804, 67.0], [270.483307, 69.0], [273.063904, 755.0], [273.110291, 348.0], [273.144012, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 414.1902 Da; putative annotation: N/A; putative formula: C31H27O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:7214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339857", "EXTRACTSCAN": "18318", "SCANS": "18318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kft-9811010000-95b50943ab155c578235"}, "peaks": [[54.105301, 287.0], [56.948898, 299.0], [57.632599, 308.0], [59.012901, 835.0], [71.0131, 734.0], [79.702103, 321.0], [83.914803, 310.0], [84.205002, 305.0], [89.023499, 785.0], [101.023804, 999.0], [119.034302, 630.0], [128.034103, 561.0], [153.091003, 398.0], [161.045303, 494.0], [197.045593, 966.0], [221.420303, 603.0], [313.703888, 334.0], [385.184814, 395.0], [547.236328, 609.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 46.0043 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_C_FrNEG:scan:5392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339858", "EXTRACTSCAN": "18319", "SCANS": "18319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8900000000-eb771fdf3979f9ab3df7"}, "peaks": [[67.029099, 87.0], [67.029404, 248.0], [67.029602, 421.0], [67.0299, 535.0], [67.030197, 405.0], [67.030403, 230.0], [67.030701, 67.0], [72.008698, 53.0], [72.009003, 73.0], [78.958199, 76.0], [78.958504, 143.0], [78.9589, 200.0], [78.959198, 166.0], [78.959503, 98.0], [81.045197, 135.0], [81.045502, 230.0], [81.045799, 280.0], [81.046204, 204.0], [81.046501, 111.0], [83.060501, 139.0], [83.060898, 295.0], [83.061203, 464.0], [83.0616, 473.0], [83.061996, 306.0], [83.062302, 147.0], [96.044701, 58.0], [96.045197, 92.0], [96.045601, 100.0], [96.046097, 64.0], [114.054199, 125.0], [114.054703, 388.0], [114.055298, 709.0], [114.055901, 999.0], [114.056503, 859.0], [114.057098, 518.0], [114.057602, 201.0], [125.033997, 58.0], [125.034599, 126.0], [125.035301, 198.0], [125.035896, 207.0], [125.036598, 135.0], [125.0373, 66.0], [127.050797, 51.0], [127.051498, 51.0], [171.075607, 146.0], [171.076599, 260.0], [171.077698, 352.0], [171.078796, 287.0], [171.079803, 167.0], [171.080902, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 138.0087 Da; putative annotation: N/A; putative formula: C3H7O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097005_n:scan:128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339859", "EXTRACTSCAN": "18320", "SCANS": "18320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-4910000000-7f7c284f82c901a26861"}, "peaks": [[59.012299, 426.0], [71.012199, 266.0], [72.991402, 151.0], [73.028, 384.0], [75.007103, 213.0], [85.028, 323.0], [87.043404, 106.0], [89.022903, 182.0], [92.926399, 143.0], [94.923599, 216.0], [94.979301, 145.0], [96.958397, 299.0], [99.007004, 131.0], [101.022797, 188.0], [102.9869, 137.0], [103.038696, 190.0], [105.0177, 146.0], [113.022903, 211.0], [117.017998, 156.0], [119.0336, 999.0], [125.022697, 90.0], [127.001999, 256.0], [127.024902, 121.0], [129.018295, 162.0], [130.9823, 139.0], [131.033401, 120.0], [133.0495, 366.0], [135.029099, 129.0], [136.938904, 125.0], [138.969406, 118.0], [139.001801, 166.0], [139.049606, 94.0], [141.017395, 155.0], [146.960205, 202.0], [147.028503, 234.0], [147.065308, 129.0], [149.044205, 170.0], [154.915298, 109.0], [158.977402, 199.0], [161.0448, 105.0], [168.997803, 89.0], [174.953293, 336.0], [190.942093, 109.0], [191.054901, 455.0], [199.008499, 152.0], [202.947006, 105.0], [221.066193, 244.0], [253.093597, 89.0], [289.068115, 113.0], [289.093903, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 489.1639 Da; putative annotation: N/A; putative formula: C27H28N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:16:scan:3522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339860", "EXTRACTSCAN": "18321", "SCANS": "18321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0920000000-42f19e93013dd5c86def"}, "peaks": [[84.251602, 22.0], [90.8078, 19.0], [100.824699, 22.0], [101.061897, 40.0], [123.045898, 202.0], [137.024597, 141.0], [138.032501, 35.0], [151.039398, 999.0], [177.017593, 50.0], [179.033005, 873.0], [180.064896, 147.0], [181.048798, 95.0], [190.5896, 24.0], [192.065598, 42.0], [205.014099, 26.0], [205.557007, 24.0], [206.021805, 28.0], [207.028702, 327.0], [208.060196, 156.0], [220.061493, 38.0], [225.055206, 54.0], [227.070602, 42.0], [236.058594, 25.0], [266.067596, 28.0], [296.934906, 23.0], [383.271088, 26.0], [509.180695, 41.0], [530.132996, 25.0], [566.205017, 33.0], [612.211182, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 140.0839 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_67:scan:1412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339861", "EXTRACTSCAN": "18322", "SCANS": "18322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9600000000-797f3b33930335e73879"}, "peaks": [[57.034, 440.0], [59.013199, 999.0], [65.317299, 207.0], [69.034103, 445.0], [71.013496, 527.0], [72.992599, 500.0], [73.029198, 438.0], [75.008202, 539.0], [80.964798, 558.0], [81.034103, 443.0], [83.049797, 421.0], [85.028999, 575.0], [87.008301, 524.0], [87.412201, 217.0], [95.049599, 442.0], [96.959999, 239.0], [97.029297, 329.0], [97.065804, 472.0], [99.044899, 453.0], [107.049797, 390.0], [109.066002, 254.0], [111.044701, 589.0], [113.023903, 319.0], [113.0597, 318.0], [121.0653, 495.0], [123.0448, 539.0], [123.081802, 362.0], [125.023201, 249.0], [125.060204, 417.0], [129.057404, 217.0], [137.060501, 410.0], [139.075806, 555.0], [146.4552, 405.0], [146.4767, 487.0], [146.486893, 336.0], [151.076706, 377.0], [250.572296, 273.0], [272.628113, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 368.2178 Da; putative annotation: N/A; putative formula: C17H32N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096962_n:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339862", "EXTRACTSCAN": "18323", "SCANS": "18323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9500100000-c933500607a7a81fd0a4"}, "peaks": [[52.448002, 125.0], [53.6786, 183.0], [57.0331, 218.0], [59.012402, 999.0], [61.6231, 144.0], [71.012299, 686.0], [72.9916, 633.0], [80.245903, 211.0], [84.747498, 163.0], [85.028099, 637.0], [89.023003, 887.0], [89.347298, 157.0], [99.007401, 194.0], [101.0233, 318.0], [105.030098, 153.0], [105.054199, 228.0], [110.048599, 145.0], [112.9841, 189.0], [113.023003, 186.0], [131.033707, 340.0], [149.044205, 257.0], [149.081299, 203.0], [152.048401, 164.0], [152.083603, 188.0], [153.091202, 309.0], [153.546494, 196.0], [155.259598, 191.0], [157.086395, 346.0], [205.123703, 325.0], [325.050507, 199.0], [406.811615, 174.0], [411.223694, 223.0], [499.178009, 347.0], [517.183289, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 67.8829 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020211_10:scan:5060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339863", "EXTRACTSCAN": "18324", "SCANS": "18324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-b005c69bb6a0aa3a2e35"}, "peaks": [[85.083298, 10.0], [103.864197, 17.0], [112.974197, 999.0], [121.946297, 16.0], [153.006699, 58.0], [155.103195, 80.0], [163.943405, 85.0], [165.003296, 24.0], [181.082199, 374.0], [203.0457, 18.0], [204.855804, 275.0], [221.869797, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 119.9494 Da; putative annotation: N/A; putative formula: C6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E6_509:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339864", "EXTRACTSCAN": "18325", "SCANS": "18325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udm-8920000000-ac7b06a7e41b0bcce277"}, "peaks": [[59.0131, 235.0], [61.897999, 55.0], [63.063801, 61.0], [66.851196, 58.0], [71.0131, 67.0], [80.682297, 69.0], [89.024101, 73.0], [94.980598, 67.0], [96.959999, 963.0], [103.0037, 999.0], [118.942001, 161.0], [123.834503, 64.0], [126.722504, 62.0], [193.0354, 514.0], [222.952698, 403.0], [312.986206, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR101004 1-O-b-D-glucopyranosyl sinapate|1-O-Sinapoyl-beta-D-glucose|1-O-Sinapoyl beta-D-glucoside (delta mass: 206.058 Da; putative annotation: N/A; putative formula: C11H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_54_Col_FR_6h_5ul_ddms2:scan:3708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339865", "EXTRACTSCAN": "18326", "SCANS": "18326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abd-2940000000-a2cace6413c3bd7c52e2"}, "peaks": [[52.4529, 47.0], [53.024399, 43.0], [53.662998, 57.0], [55.959801, 52.0], [56.0886, 47.0], [71.012604, 60.0], [71.261597, 45.0], [72.016403, 53.0], [73.028297, 63.0], [73.7034, 44.0], [76.866699, 49.0], [77.5896, 47.0], [79.155701, 47.0], [89.250099, 55.0], [91.0177, 153.0], [92.308197, 53.0], [101.022903, 52.0], [109.57, 56.0], [113.023003, 66.0], [119.012604, 365.0], [121.028297, 297.0], [124.731796, 50.0], [126.210602, 51.0], [136.023193, 49.0], [139.9478, 51.0], [147.007401, 144.0], [149.023102, 467.0], [158.616104, 50.0], [164.0466, 363.0], [165.017899, 83.0], [175.002502, 476.0], [179.070297, 63.0], [190.026001, 826.0], [199.087601, 58.0], [205.049606, 999.0], [208.037003, 93.0], [222.070496, 72.0], [223.060303, 470.0], [265.631592, 61.0], [273.973999, 55.0], [282.481995, 68.0], [302.583893, 59.0], [395.995209, 58.0], [397.4422, 55.0], [474.667999, 52.0], [487.989685, 53.0], [579.990723, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 383.8435 Da; putative annotation: N/A; putative formula: C8H8O2P8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339866", "EXTRACTSCAN": "18327", "SCANS": "18327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-7911000000-0a31ce673e753d09db0c"}, "peaks": [[50.799198, 171.0], [55.327999, 187.0], [59.013802, 569.0], [66.875504, 204.0], [70.223297, 200.0], [71.013901, 409.0], [87.008797, 227.0], [89.024597, 891.0], [100.327698, 208.0], [101.024498, 487.0], [112.207802, 208.0], [112.985901, 999.0], [113.024696, 282.0], [114.762604, 181.0], [119.0354, 276.0], [126.7192, 219.0], [139.388702, 207.0], [179.056702, 409.0], [192.170502, 198.0], [201.614594, 169.0], [221.197601, 419.0], [304.133789, 246.0], [376.104187, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 670.2133 Da; putative annotation: N/A; putative formula: C42H31N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:8556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339867", "EXTRACTSCAN": "18328", "SCANS": "18328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9364300000-dc411340ed4c1decab07"}, "peaks": [[51.190601, 130.0], [53.303699, 132.0], [59.013302, 154.0], [61.885899, 164.0], [63.2089, 143.0], [71.887199, 143.0], [73.950798, 151.0], [75.816299, 170.0], [83.049698, 314.0], [88.105499, 150.0], [88.802696, 161.0], [91.914299, 218.0], [95.232697, 151.0], [111.454102, 162.0], [121.029503, 251.0], [135.044998, 226.0], [153.8228, 174.0], [205.087204, 317.0], [218.2034, 165.0], [255.030304, 248.0], [257.045013, 371.0], [258.053589, 320.0], [268.394409, 205.0], [300.998291, 211.0], [311.128387, 999.0], [410.634094, 186.0], [425.1586, 174.0], [440.185913, 162.0], [474.635406, 185.0], [491.632812, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381332-01_C28H38N2O7_Spiro[2H-furo[2,3-e]isoindole-2,1'(2'H)-naphthalene]-7(3H)-acetic acid, alpha-(3-amino-3-oxopropyl)-3',4',4'a,5',6,6',7',8,8',8'a-decahydro-4,6'-dihydroxy-2',5',5',8'a-tetramethyl-6-oxo- (delta mass: 514.2726 Da; putative annotation: N/A; putative formula: C26H38N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1027.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_GE7_01_8230:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339868", "EXTRACTSCAN": "18329", "SCANS": "18329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0110690000-7ff7346ed60d7528dbf7"}, "peaks": [[85.026497, 19.0], [113.018898, 18.0], [136.048996, 21.0], [173.203003, 21.0], [175.075897, 14.0], [176.035507, 61.0], [176.066101, 32.0], [186.023102, 13.0], [190.955093, 14.0], [197.0242, 11.0], [223.052002, 16.0], [245.822906, 18.0], [247.536499, 15.0], [252.922195, 18.0], [260.102295, 13.0], [262.092102, 23.0], [262.963013, 12.0], [294.086609, 28.0], [296.096191, 14.0], [297.035309, 18.0], [298.996399, 12.0], [346.161011, 14.0], [384.22699, 23.0], [394.198212, 14.0], [433.254486, 10.0], [439.218506, 28.0], [441.265411, 11.0], [452.215912, 19.0], [468.645599, 13.0], [469.271698, 754.0], [470.261688, 20.0], [508.413086, 15.0], [513.261902, 999.0], [514.27002, 108.0], [714.178406, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE10 (delta mass: 119.9542 Da; putative annotation: N/A; putative formula: CHN2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S6-0803-NEG:scan:1476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339869", "EXTRACTSCAN": "18330", "SCANS": "18330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-6902000000-1b3f938db09922fa5859"}, "peaks": [[87.007301, 569.0], [96.954803, 62.0], [96.9646, 185.0], [98.0578, 96.0], [119.034203, 205.0], [170.046494, 999.0], [308.093994, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 308.1472 Da; putative annotation: N/A; putative formula: C13H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339870", "EXTRACTSCAN": "18331", "SCANS": "18331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9603300000-b78829e2398b85675521"}, "peaks": [[53.766201, 50.0], [54.134701, 49.0], [55.017502, 170.0], [56.001301, 53.0], [59.012299, 122.0], [62.466, 56.0], [68.065002, 201.0], [70.092697, 53.0], [71.012497, 326.0], [73.028099, 158.0], [79.017403, 95.0], [83.012497, 430.0], [85.028, 202.0], [89.023102, 927.0], [95.0121, 55.0], [96.9151, 81.0], [97.028099, 180.0], [99.007401, 376.0], [101.023102, 239.0], [109.028, 68.0], [113.023201, 427.0], [114.030998, 89.0], [115.038803, 129.0], [125.023399, 313.0], [139.039093, 124.0], [143.033707, 224.0], [157.050095, 87.0], [157.257996, 60.0], [161.044693, 411.0], [172.502502, 58.0], [175.060699, 138.0], [189.759003, 63.0], [189.861099, 57.0], [190.532806, 56.0], [201.076004, 173.0], [203.636902, 59.0], [291.107513, 79.0], [301.832214, 57.0], [305.122498, 128.0], [349.149597, 515.0], [363.16629, 557.0], [441.196106, 233.0], [487.202606, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 314.1215 Da; putative annotation: N/A; putative formula: C16H20N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-6-456-4-S_IR02__071:scan:4671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339871", "EXTRACTSCAN": "18332", "SCANS": "18332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4219000000-33f7343cbddae220f6e7"}, "peaks": [[59.012299, 143.0], [71.012398, 142.0], [82.151497, 139.0], [89.022697, 321.0], [97.753197, 170.0], [113.0233, 182.0], [156.156799, 149.0], [179.054398, 214.0], [206.384705, 147.0], [223.326706, 126.0], [235.651901, 145.0], [313.114502, 999.0], [341.108612, 795.0], [350.992889, 145.0], [613.584229, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Peucenin (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339872", "EXTRACTSCAN": "18333", "SCANS": "18333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0190000000-3a40e2d507846af17156"}, "peaks": [[189.018494, 357.0], [201.018707, 594.0], [204.042206, 13.0], [216.988602, 10.0], [236.032806, 10.0], [243.065796, 41.0], [244.074097, 49.0], [259.097412, 999.0], [282.980499, 12.0], [303.087189, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 340.1157 Da; putative annotation: N/A; putative formula: C16H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:2068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339873", "EXTRACTSCAN": "18334", "SCANS": "18334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01wr-3915000000-9a14525028084119d20e"}, "peaks": [[59.896099, 15.0], [67.249001, 17.0], [71.012199, 17.0], [72.0299, 16.0], [72.748802, 15.0], [83.048599, 558.0], [83.053398, 30.0], [87.6408, 19.0], [91.865196, 17.0], [109.028801, 16.0], [113.360802, 16.0], [121.028099, 321.0], [143.670395, 16.0], [147.044098, 63.0], [174.955307, 183.0], [177.054993, 43.0], [189.0914, 999.0], [191.070404, 52.0], [205.086304, 132.0], [219.067093, 17.0], [219.3134, 15.0], [242.943497, 96.0], [266.768585, 17.0], [296.681396, 17.0], [310.9328, 22.0], [311.128998, 912.0], [360.929688, 17.0], [389.462799, 18.0], [437.650208, 19.0], [443.503204, 17.0], [468.81131, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 274.1787 Da; putative annotation: N/A; putative formula: C15H30S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Arabidopsis-3-453-3-R_IR02_rerun_355:scan:3311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339874", "EXTRACTSCAN": "18335", "SCANS": "18335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4430900000-d0fa18604f3b1d9c4231"}, "peaks": [[59.009701, 13.0], [59.012199, 45.0], [71.012497, 168.0], [72.991699, 22.0], [73.028198, 71.0], [83.012398, 36.0], [85.028099, 90.0], [87.007301, 12.0], [89.023102, 26.0], [95.012299, 12.0], [99.007599, 32.0], [101.023102, 232.0], [101.0299, 11.0], [103.038696, 22.0], [113.0233, 89.0], [119.033897, 11.0], [143.033997, 14.0], [159.028397, 16.0], [161.044495, 74.0], [163.059998, 11.0], [291.18161, 438.0], [437.239899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 54.0097 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0016_MX746106_negBA_25-025:scan:382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339875", "EXTRACTSCAN": "18336", "SCANS": "18336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-1900000000-5eb25d8b8c82c182e559"}, "peaks": [[41.002201, 275.0], [42.000801, 103.0], [93.033302, 154.0], [108.051003, 332.0], [118.027702, 732.0], [120.047897, 268.0], [134.059494, 185.0], [147.031799, 387.0], [160.036697, 67.0], [160.042007, 408.0], [162.053497, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F11:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339876", "EXTRACTSCAN": "18337", "SCANS": "18337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-1910000000-1c33e867092d3fec7aa8"}, "peaks": [[56.7784, 94.0], [63.152802, 84.0], [70.973297, 92.0], [77.470901, 91.0], [97.029297, 98.0], [113.090202, 91.0], [123.009102, 183.0], [123.0448, 121.0], [123.082001, 133.0], [124.348396, 114.0], [129.853394, 107.0], [138.032898, 137.0], [166.027298, 624.0], [167.036499, 131.0], [167.071701, 129.0], [181.050598, 999.0], [196.037994, 289.0], [211.061905, 271.0], [211.098694, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 571.1685 Da; putative annotation: N/A; putative formula: C41H21N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339877", "EXTRACTSCAN": "18338", "SCANS": "18338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-1900000000-5a69c34088962ca4528b"}, "peaks": [[85.029404, 85.0], [87.008698, 16.0], [89.0243, 465.0], [90.034798, 43.0], [95.013802, 54.0], [101.0243, 292.0], [106.0298, 19.0], [108.045303, 16.0], [113.024399, 393.0], [119.035004, 363.0], [121.029503, 999.0], [123.045197, 107.0], [124.040497, 13.0], [125.024399, 31.0], [131.035004, 49.0], [134.024796, 492.0], [135.045197, 132.0], [136.040298, 12.0], [143.035004, 110.0], [147.029907, 23.0], [147.045197, 12.0], [147.917999, 12.0], [149.045502, 50.0], [152.035294, 627.0], [154.050995, 40.0], [161.045593, 223.0], [163.0401, 102.0], [166.050903, 17.0], [176.0354, 105.0], [179.056107, 336.0], [193.050705, 34.0], [194.045807, 49.0], [202.078796, 137.0], [202.100906, 14.0], [211.061203, 19.0], [223.061295, 21.0], [224.0569, 13.0], [254.066895, 20.0], [278.066498, 15.0], [283.082306, 34.0], [314.088013, 36.0], [332.098694, 65.0], [343.212402, 23.0], [344.215698, 14.0], [384.108887, 54.0], [402.119293, 235.0], [420.129913, 93.0], [436.124695, 30.0], [506.145203, 240.0], [524.155823, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 337.1498 Da; putative annotation: N/A; putative formula: C13H19N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "678.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_1_HILICneg:scan:12475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339878", "EXTRACTSCAN": "18339", "SCANS": "18339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008c-1904000000-a4311f3e97fa90c8b005"}, "peaks": [[47.6702, 64.0], [59.014099, 96.0], [89.0252, 93.0], [101.025398, 71.0], [119.036301, 71.0], [131.083099, 999.0], [174.088898, 524.0], [210.750504, 64.0], [341.109589, 781.0], [355.799896, 64.0], [396.165009, 62.0], [503.163086, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 180.1503 Da; putative annotation: N/A; putative formula: C12H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:4469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339879", "EXTRACTSCAN": "18340", "SCANS": "18340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8931000000-d9bbfd3e3bb634aca9f2"}, "peaks": [[41.996399, 73.0], [44.9972, 73.0], [58.002899, 73.0], [58.834301, 73.0], [59.010101, 451.0], [61.985401, 73.0], [71.008698, 219.0], [85.028198, 146.0], [87.001503, 146.0], [89.018799, 999.0], [95.007599, 146.0], [98.028603, 62.0], [101.0233, 219.0], [103.031998, 62.0], [112.029198, 62.0], [113.028099, 146.0], [114.516602, 62.0], [115.082802, 62.0], [115.206497, 62.0], [116.925003, 62.0], [119.033096, 409.0], [121.023903, 73.0], [128.032104, 146.0], [131.013397, 73.0], [135.057693, 73.0], [149.027893, 73.0], [161.045807, 146.0], [165.020599, 73.0], [171.076202, 73.0], [173.000702, 73.0], [176.049301, 73.0], [179.058701, 364.0], [187.103897, 146.0], [189.019699, 73.0], [195.062897, 73.0], [209.117996, 73.0], [223.1138, 73.0], [227.098999, 73.0], [228.070007, 146.0], [229.024002, 62.0], [241.102493, 73.0], [263.172302, 291.0], [279.200012, 146.0], [295.131287, 62.0], [296.0495, 62.0], [299.14801, 73.0], [301.164001, 73.0], [315.139191, 73.0], [341.204712, 146.0], [359.216492, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 158.1061 Da; putative annotation: N/A; putative formula: C7H14N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:75:scan:2957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339880", "EXTRACTSCAN": "18341", "SCANS": "18341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-62e29b6afb0d0613a23e"}, "peaks": [[92.051399, 51.0], [116.051903, 97.0], [128.051102, 15.0], [129.104004, 118.0], [130.066696, 79.0], [132.082306, 125.0], [142.066101, 13.0], [144.045197, 99.0], [146.061096, 41.0], [148.076797, 11.0], [158.060196, 304.0], [162.055405, 31.0], [174.054306, 78.0], [176.069901, 999.0], [186.054306, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 445.1739 Da; putative annotation: N/A; putative formula: C16H35N3O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_F11:scan:890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339881", "EXTRACTSCAN": "18342", "SCANS": "18342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4r-9202220000-a73fe204daedb6a8d2dc"}, "peaks": [[59.013302, 539.0], [59.388901, 197.0], [71.013199, 786.0], [73.029099, 233.0], [74.729599, 202.0], [85.029297, 419.0], [89.0242, 996.0], [90.404404, 195.0], [98.987396, 247.0], [149.045898, 232.0], [153.056396, 485.0], [180.682404, 237.0], [186.147003, 246.0], [301.711792, 240.0], [371.114899, 440.0], [375.593597, 230.0], [419.172913, 873.0], [444.447906, 258.0], [551.214783, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 162.029 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-11-ESIneg_01_30835:scan:1135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339882", "EXTRACTSCAN": "18343", "SCANS": "18343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0729020000-83ecafc37a70d96de8d6"}, "peaks": [[133.029205, 109.0], [135.045807, 284.0], [135.123901, 147.0], [160.004395, 64.0], [161.024704, 231.0], [161.985504, 58.0], [162.030197, 195.0], [162.115097, 50.0], [162.241699, 86.0], [179.034607, 264.0], [221.046204, 142.0], [281.082306, 159.0], [284.803009, 106.0], [323.917786, 120.0], [341.087891, 999.0], [341.244507, 64.0], [341.923889, 106.0], [342.093506, 259.0], [344.135498, 142.0], [344.179108, 75.0], [443.126495, 64.0], [461.1716, 100.0], [500.151611, 50.0], [503.135498, 317.0], [503.167786, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE 1-PHOSPHATE (delta mass: 74.037 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:pos_pooled_QC3_20200814192326:scan:62", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339883", "EXTRACTSCAN": "18344", "SCANS": "18344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005a-9222000000-9e788b343847701d0b5b"}, "peaks": [[53.543701, 14.0], [53.842499, 13.0], [60.0093, 13.0], [67.0504, 13.0], [70.668297, 33.0], [76.135399, 14.0], [78.954803, 999.0], [79.935097, 13.0], [92.926498, 67.0], [94.923401, 27.0], [96.539497, 21.0], [96.962303, 35.0], [96.968697, 736.0], [110.984497, 27.0], [124.006798, 33.0], [138.979202, 35.0], [152.994995, 455.0], [167.020096, 18.0], [170.928406, 15.0], [171.005707, 47.0], [196.895294, 15.0], [241.011597, 215.0], [259.0224, 276.0], [273.036713, 25.0], [278.858185, 19.0], [319.316803, 16.0], [333.026794, 13.0], [333.059296, 583.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6,7-Dimethoxy-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)(3-fluorophenyl)amine (delta mass: 65.0849 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_76:scan:8670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339884", "EXTRACTSCAN": "18345", "SCANS": "18345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-571442e77951c1aaf1d4"}, "peaks": [[135.910202, 42.0], [305.102814, 817.0], [305.108398, 262.0], [305.408203, 110.0], [306.108307, 525.0], [359.14859, 999.0], [359.151611, 195.0], [359.154602, 859.0], [360.148987, 525.0], [373.151093, 339.0], [374.17691, 246.0], [374.902496, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1046.5305 Da; putative annotation: N/A; putative formula: C65H70N6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1207.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339885", "EXTRACTSCAN": "18346", "SCANS": "18346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000001-caf9d7586a4a4fb3b4e7"}, "peaks": [[85.028503, 200.0], [87.007797, 41.0], [89.023399, 276.0], [95.012802, 111.0], [97.028503, 57.0], [99.007599, 31.0], [101.023399, 446.0], [106.388802, 14.0], [113.023399, 684.0], [113.030899, 11.0], [116.927299, 27.0], [119.034103, 51.0], [124.015701, 128.0], [125.023499, 113.0], [131.034103, 74.0], [142.026398, 26.0], [143.034195, 103.0], [149.0448, 50.0], [161.044907, 999.0], [167.033997, 11.0], [179.055496, 45.0], [217.071793, 14.0], [220.7836, 12.0], [259.081604, 15.0], [287.078308, 22.0], [305.088196, 14.0], [323.098907, 56.0], [597.383728, 31.0], [609.380676, 34.0], [627.392883, 12.0], [795.454529, 87.0], [807.45752, 45.0], [825.466614, 12.0], [837.466125, 12.0], [939.497009, 64.0], [957.507507, 331.0], [999.518982, 39.0], [1101.549683, 46.0], [1119.561768, 63.0], [1161.568359, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 968.5927 Da; putative annotation: N/A; putative formula: C62H76N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1131.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339886", "EXTRACTSCAN": "18347", "SCANS": "18347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0603-6910202000-ecb048253b279e3b048d"}, "peaks": [[54.079201, 22.0], [55.0182, 29.0], [57.033798, 62.0], [59.0103, 44.0], [59.013199, 805.0], [62.678699, 22.0], [69.033997, 100.0], [69.041702, 50.0], [71.013397, 303.0], [72.9925, 53.0], [73.028999, 435.0], [81.034203, 33.0], [83.049698, 31.0], [85.029198, 340.0], [86.000702, 131.0], [87.008499, 386.0], [87.044899, 123.0], [89.0242, 167.0], [99.008698, 26.0], [99.044998, 33.0], [101.0243, 161.0], [103.040001, 160.0], [109.029297, 37.0], [113.0243, 46.0], [115.040199, 286.0], [119.034798, 65.0], [122.162498, 22.0], [127.040001, 123.0], [131.034897, 383.0], [141.092102, 852.0], [143.034897, 516.0], [145.050598, 192.0], [159.1026, 32.0], [163.061203, 351.0], [169.108597, 32.0], [169.123306, 816.0], [187.134094, 57.0], [205.052399, 30.0], [205.071594, 597.0], [218.076996, 23.0], [247.083298, 95.0], [291.107086, 24.0], [311.223206, 155.0], [370.530914, 23.0], [391.972504, 22.0], [451.160706, 39.0], [451.218414, 529.0], [479.249298, 410.0], [586.532715, 25.0], [621.348877, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(4-Fluorobenzoyl)-5-amino-1H-indole (delta mass: 58.0256 Da; putative annotation: N/A; putative formula: C3H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:311_1mgmL_neg:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339887", "EXTRACTSCAN": "18348", "SCANS": "18348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1190000000-4439e1a5fe0fbf525f7b"}, "peaks": [[64.904404, 35.0], [65.131104, 32.0], [65.426003, 39.0], [75.015099, 43.0], [130.250397, 37.0], [136.301407, 37.0], [146.626907, 41.0], [166.271698, 37.0], [186.443497, 39.0], [222.223007, 117.0], [227.991394, 38.0], [252.066605, 63.0], [253.074295, 999.0], [268.099487, 83.0], [311.105011, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Hydroxymethyl)-6-methylpyridin-3-ol (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "166.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:STD_MIX2_60stepped_1E5_Top5_1:scan:1658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339888", "EXTRACTSCAN": "18349", "SCANS": "18349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0900000000-7ccf4deb56feaf4425e1"}, "peaks": [[79.0186, 25.0], [79.018997, 24.0], [79.956497, 25.0], [79.956902, 43.0], [79.957199, 54.0], [79.957603, 40.0], [92.049896, 31.0], [92.0504, 48.0], [92.050797, 48.0], [92.051201, 31.0], [94.0298, 25.0], [108.043503, 57.0], [108.043999, 219.0], [108.044502, 535.0], [108.045097, 876.0], [108.045601, 999.0], [108.046097, 701.0], [108.0467, 379.0], [108.047203, 119.0], [108.047699, 37.0], [120.044701, 39.0], [120.045303, 55.0], [120.045898, 47.0], [120.046501, 28.0], [122.024101, 25.0], [122.024803, 31.0], [122.025398, 23.0], [136.038193, 42.0], [136.039001, 112.0], [136.039703, 188.0], [136.040497, 229.0], [136.041199, 169.0], [136.042007, 95.0], [136.042694, 30.0], [138.053497, 68.0], [138.054199, 229.0], [138.054993, 449.0], [138.055801, 673.0], [138.056503, 636.0], [138.057297, 400.0], [138.058105, 183.0], [138.058807, 50.0], [166.047501, 37.0], [166.048492, 126.0], [166.0495, 242.0], [166.050598, 355.0], [166.051605, 328.0], [166.052597, 206.0], [166.053604, 94.0], [166.054596, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 208.0525 Da; putative annotation: N/A; putative formula: C14H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339889", "EXTRACTSCAN": "18350", "SCANS": "18350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-1422090000-ee31e01e802ef0207944"}, "peaks": [[89.024399, 147.0], [101.024498, 63.0], [113.024498, 57.0], [119.035103, 99.0], [131.035004, 14.0], [143.035095, 32.0], [147.916901, 13.0], [149.0457, 11.0], [151.040207, 38.0], [161.045593, 60.0], [179.056198, 313.0], [202.078796, 198.0], [250.063599, 20.0], [265.087097, 141.0], [277.087006, 22.0], [295.097595, 43.0], [325.108185, 250.0], [343.118896, 78.0], [371.113495, 19.0], [389.124298, 16.0], [505.171295, 999.0], [505.265015, 127.0], [551.176514, 139.0], [551.215515, 13.0], [551.272278, 20.0], [551.320374, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339890", "EXTRACTSCAN": "18351", "SCANS": "18351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7900000000-590972e9c76af689b145"}, "peaks": [[50.196899, 69.0], [52.198399, 65.0], [53.268002, 71.0], [57.0336, 87.0], [57.945801, 76.0], [59.013, 252.0], [60.752102, 90.0], [61.987499, 87.0], [62.906399, 82.0], [63.540798, 83.0], [71.013, 181.0], [75.008102, 999.0], [80.537498, 74.0], [84.446198, 74.0], [84.745796, 83.0], [87.615799, 99.0], [89.024002, 352.0], [89.097397, 86.0], [92.855499, 95.0], [99.0084, 227.0], [100.022102, 79.0], [101.024002, 514.0], [105.019096, 215.0], [113.024498, 107.0], [119.034897, 396.0], [121.801804, 77.0], [129.019196, 939.0], [130.0224, 89.0], [135.360504, 84.0], [135.673203, 86.0], [139.536301, 85.0], [149.457306, 98.0], [152.286194, 85.0], [158.545593, 91.0], [159.029495, 121.0], [163.996201, 88.0], [174.393097, 97.0], [177.040207, 415.0], [187.7677, 86.0], [188.151398, 95.0], [191.056198, 238.0], [210.4655, 99.0], [218.399094, 84.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 498.3719 Da; putative annotation: N/A; putative formula: C33H54O-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F2F_neg:scan:5241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339891", "EXTRACTSCAN": "18352", "SCANS": "18352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1901000000-7a251b5c1f26399401cb"}, "peaks": [[55.4772, 15.0], [59.0131, 22.0], [61.987301, 51.0], [67.265999, 15.0], [68.994698, 248.0], [84.008003, 29.0], [99.924797, 29.0], [107.429298, 17.0], [108.020599, 35.0], [112.984596, 362.0], [115.920097, 35.0], [116.927399, 37.0], [123.044403, 78.0], [136.015701, 391.0], [136.027298, 16.0], [137.019196, 33.0], [149.060501, 15.0], [151.028503, 17.0], [151.039307, 999.0], [152.042694, 82.0], [160.015793, 45.0], [175.039993, 57.0], [271.227814, 30.0], [279.269714, 44.0], [287.782013, 18.0], [291.978485, 17.0], [301.215698, 47.0], [303.279205, 29.0], [323.259888, 26.0], [339.327087, 305.0], [340.329498, 48.0], [341.270203, 19.0], [464.975494, 24.0], [471.384186, 17.0], [492.511902, 20.0], [515.37677, 50.0], [595.495972, 52.0], [667.418823, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 748.6777 Da; putative annotation: N/A; putative formula: C41H84N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2fl_neg:scan:8184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339892", "EXTRACTSCAN": "18353", "SCANS": "18353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9120000030-a6941bd65016c22e5b28"}, "peaks": [[78.957497, 999.0], [92.219704, 179.0], [94.279198, 127.0], [96.967903, 151.0], [121.3592, 119.0], [124.877998, 136.0], [210.584305, 125.0], [210.998703, 254.0], [310.983307, 131.0], [845.635376, 248.0], [887.656494, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 176.0835 Da; putative annotation: N/A; putative formula: C11H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339893", "EXTRACTSCAN": "18354", "SCANS": "18354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-9700000000-0cc368402ce43528bdbc"}, "peaks": [[54.8806, 34.0], [55.017502, 52.0], [57.033199, 92.0], [59.012501, 690.0], [68.996803, 33.0], [71.012398, 509.0], [72.9916, 78.0], [73.028503, 61.0], [75.007103, 178.0], [85.028, 691.0], [86.659203, 37.0], [87.007202, 181.0], [89.023102, 161.0], [94.979103, 86.0], [95.012497, 135.0], [99.007202, 289.0], [99.0439, 81.0], [99.594704, 40.0], [103.002701, 51.0], [113.022797, 359.0], [115.002296, 48.0], [115.038803, 47.0], [117.018097, 58.0], [129.018097, 73.0], [135.043198, 49.0], [140.522202, 41.0], [163.039001, 798.0], [178.048492, 72.0], [178.062805, 999.0], [193.086105, 335.0], [353.8927, 41.0], [369.12619, 56.0], [369.22821, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Glu (delta mass: 72.0206 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:3676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339894", "EXTRACTSCAN": "18355", "SCANS": "18355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc9-0941000000-4eb3cbcc33d6c157a1d6"}, "peaks": [[102.055901, 597.0], [128.036102, 999.0], [129.1035, 627.0], [139.093094, 186.0], [143.117493, 141.0], [146.039307, 143.0], [146.045197, 167.0], [171.150208, 387.0], [183.110703, 213.0], [184.099701, 374.0], [202.108902, 813.0], [241.120499, 275.0], [287.150513, 367.0], [287.162292, 468.0], [331.145508, 574.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 876.1962 Da; putative annotation: N/A; putative formula: C39H40O23)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1069.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339895", "EXTRACTSCAN": "18356", "SCANS": "18356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-c3af0a63516c5ddce409"}, "peaks": [[91.800499, 28.0], [109.027901, 25.0], [121.744598, 11.0], [133.028305, 74.0], [134.035904, 27.0], [135.0439, 268.0], [137.022903, 36.0], [161.023193, 151.0], [177.018295, 23.0], [178.026306, 22.0], [179.033997, 452.0], [179.049896, 16.0], [180.037506, 16.0], [192.041504, 11.0], [193.049698, 999.0], [194.053604, 26.0], [293.045105, 11.0], [295.059296, 25.0], [311.055206, 16.0], [321.040985, 14.0], [339.050201, 55.0], [371.076508, 20.0], [373.093414, 96.0], [408.468903, 10.0], [533.109192, 36.0], [670.05127, 12.0], [737.045288, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 506.3459 Da; putative annotation: N/A; putative formula: C26H50O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12867_NEG:scan:5067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339896", "EXTRACTSCAN": "18357", "SCANS": "18357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900203000-75d9bea088080a68bb51"}, "peaks": [[81.034103, 10.0], [83.013496, 57.0], [85.029198, 142.0], [87.008499, 99.0], [89.0242, 696.0], [95.013802, 46.0], [97.029198, 36.0], [99.008499, 34.0], [101.024399, 876.0], [113.024597, 403.0], [115.040001, 10.0], [119.026802, 13.0], [119.035103, 325.0], [125.024498, 116.0], [131.035202, 60.0], [143.035095, 146.0], [149.045593, 41.0], [161.0457, 252.0], [161.058304, 12.0], [179.056396, 208.0], [221.0681, 27.0], [235.083694, 26.0], [263.077606, 11.0], [369.303802, 11.0], [459.33429, 15.0], [477.343689, 653.0], [639.396912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 990.5012 Da; putative annotation: N/A; putative formula: C73H66O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:2777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339897", "EXTRACTSCAN": "18358", "SCANS": "18358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9500000000-2cadaa7dce21fca6c042"}, "peaks": [[71.0121, 822.0], [71.0159, 59.0], [72.901901, 26.0], [72.9916, 50.0], [73.027802, 146.0], [75.007103, 249.0], [75.305199, 26.0], [77.266602, 24.0], [83.012199, 85.0], [85.027802, 999.0], [87.007103, 232.0], [89.022697, 478.0], [95.012398, 275.0], [97.028198, 56.0], [99.007202, 352.0], [101.022697, 593.0], [102.050499, 26.0], [102.109001, 25.0], [111.007103, 31.0], [113.022903, 599.0], [119.033699, 136.0], [131.033401, 286.0], [138.328094, 30.0], [139.002106, 79.0], [143.034195, 59.0], [155.512405, 29.0], [159.029007, 58.0], [161.044403, 262.0], [164.2491, 28.0], [179.055298, 89.0], [221.065796, 282.0], [331.713287, 32.0], [341.916687, 33.0], [1105.541382, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 11.9622 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:92", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339898", "EXTRACTSCAN": "18359", "SCANS": "18359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-7900000000-c2ded8aba8fed4ff9773"}, "peaks": [[55.017601, 34.0], [57.033298, 225.0], [58.004601, 14.0], [59.012501, 405.0], [69.033302, 120.0], [71.012497, 219.0], [71.048798, 10.0], [72.991798, 41.0], [73.028198, 82.0], [75.007401, 23.0], [81.033302, 26.0], [83.012497, 44.0], [83.048897, 11.0], [85.028198, 313.0], [87.0075, 18.0], [87.0438, 351.0], [89.023003, 39.0], [97.028503, 22.0], [99.0075, 20.0], [99.043999, 30.0], [101.023102, 331.0], [103.002403, 56.0], [103.038597, 33.0], [113.023102, 64.0], [115.001999, 15.0], [115.038696, 31.0], [117.054199, 250.0], [119.033501, 18.0], [131.033798, 28.0], [133.049194, 389.0], [145.013, 70.0], [145.0495, 18.0], [161.044403, 10.0], [163.023804, 61.0], [163.059998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 146.0585 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep2:scan:1684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339899", "EXTRACTSCAN": "18360", "SCANS": "18360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fzc-9461000000-8db39866f00b29cf3a14"}, "peaks": [[50.2015, 562.0], [52.598598, 635.0], [61.323601, 632.0], [61.523899, 592.0], [81.935997, 706.0], [91.808296, 626.0], [93.867203, 729.0], [99.402397, 681.0], [102.959702, 600.0], [109.659599, 565.0], [125.060097, 560.0], [191.500198, 629.0], [221.187393, 999.0], [225.145096, 600.0], [253.771606, 692.0], [259.384613, 617.0], [266.095001, 824.0], [380.485596, 671.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 356.2192 Da; putative annotation: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)butan-2-yloxy]oxane-3,4,5-triol; putative formula: C19H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:12104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339900", "EXTRACTSCAN": "18361", "SCANS": "18361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r7r-9801000000-9a1384e91a2711d32513"}, "peaks": [[51.090401, 89.0], [55.072899, 85.0], [55.745499, 90.0], [59.013, 723.0], [61.9184, 91.0], [69.488297, 104.0], [70.157303, 115.0], [71.0131, 999.0], [73.028801, 166.0], [76.749298, 103.0], [76.966698, 127.0], [83.013397, 139.0], [85.029198, 446.0], [85.7341, 102.0], [87.008301, 120.0], [88.387001, 110.0], [89.0242, 303.0], [93.847702, 113.0], [101.0242, 884.0], [101.4711, 112.0], [106.419502, 113.0], [112.985603, 207.0], [113.024498, 403.0], [125.024399, 158.0], [131.034897, 923.0], [131.6026, 109.0], [136.362595, 118.0], [149.660995, 123.0], [155.856201, 117.0], [161.045807, 424.0], [186.151993, 127.0], [210.028305, 121.0], [300.094391, 113.0], [357.228699, 611.0], [390.806396, 120.0], [471.6633, 120.0], [527.524719, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 252.0999 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:1758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339901", "EXTRACTSCAN": "18362", "SCANS": "18362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9820100000-f4dcbfc0d8e9b25352cb"}, "peaks": [[57.033798, 275.0], [59.012901, 533.0], [68.390297, 181.0], [71.012802, 383.0], [72.992203, 709.0], [73.028503, 999.0], [75.007698, 357.0], [81.034103, 182.0], [83.012901, 327.0], [83.049301, 242.0], [84.6717, 184.0], [85.028503, 318.0], [87.007896, 386.0], [87.044098, 228.0], [97.028702, 385.0], [99.007599, 359.0], [99.043297, 226.0], [101.023804, 336.0], [109.028603, 313.0], [109.562599, 200.0], [111.044403, 251.0], [113.023697, 315.0], [113.060204, 243.0], [123.044601, 327.0], [125.059998, 230.0], [127.038803, 218.0], [135.044998, 271.0], [135.080399, 281.0], [137.059998, 263.0], [139.0392, 272.0], [141.054703, 223.0], [149.060196, 375.0], [151.075394, 311.0], [161.061005, 207.0], [165.056107, 236.0], [167.034195, 225.0], [175.075394, 247.0], [179.071304, 227.0], [191.070496, 306.0], [195.064697, 236.0], [205.087601, 277.0], [209.080704, 239.0], [225.663193, 438.0], [237.109802, 220.0], [251.093201, 215.0], [291.085114, 215.0], [291.121094, 223.0], [418.919403, 226.0], [429.13501, 581.0], [429.185913, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 352.067 Da; putative annotation: Digalacturonic acid; putative formula: C12H16O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B2:scan:289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339902", "EXTRACTSCAN": "18363", "SCANS": "18363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-9800000000-bcfea5344e805d1ea501"}, "peaks": [[59.014198, 81.0], [71.014198, 55.0], [72.9935, 131.0], [73.0298, 175.0], [83.798302, 21.0], [85.0298, 210.0], [87.009102, 587.0], [95.014397, 37.0], [96.960503, 999.0], [97.029999, 20.0], [98.956596, 50.0], [99.009003, 51.0], [101.024902, 91.0], [103.040901, 40.0], [110.976402, 91.0], [113.025002, 319.0], [115.004204, 178.0], [126.905899, 91.0], [129.020203, 47.0], [131.035599, 308.0], [133.015701, 25.0], [157.014603, 184.0], [175.011093, 12.0], [175.025604, 782.0], [193.036194, 213.0], [193.802994, 23.0], [217.038498, 25.0], [218.884399, 24.0], [224.694397, 21.0], [287.088501, 37.0], [291.036407, 42.0], [351.057709, 181.0], [428.837891, 31.0], [447.070312, 28.0], [527.102173, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 252.0641 Da; putative annotation: Spectral Match to Phenyl glucuronide from NIST14; putative formula: C12H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:1919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339903", "EXTRACTSCAN": "18364", "SCANS": "18364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9300000000-e9f7bbd86e4b73530243"}, "peaks": [[51.215, 206.0], [57.033401, 178.0], [59.012402, 999.0], [59.461102, 207.0], [60.7132, 220.0], [71.516197, 223.0], [72.9916, 921.0], [73.028397, 236.0], [85.028198, 940.0], [87.992699, 191.0], [89.023003, 462.0], [98.538399, 241.0], [101.022903, 308.0], [113.022903, 859.0], [118.836899, 249.0], [193.035507, 338.0], [208.114899, 212.0], [269.067413, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339904", "EXTRACTSCAN": "18365", "SCANS": "18365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9436000000-3abe562122dc3234e04f"}, "peaks": [[53.983501, 10.0], [59.0135, 101.0], [63.534599, 10.0], [71.013702, 122.0], [72.992798, 17.0], [73.029099, 34.0], [75.004204, 20.0], [75.008598, 682.0], [75.0131, 20.0], [78.985802, 15.0], [85.029404, 56.0], [87.008598, 19.0], [89.018898, 14.0], [89.0243, 277.0], [101.0243, 150.0], [113.0243, 90.0], [119.034698, 102.0], [129.019501, 19.0], [131.034607, 26.0], [143.034897, 28.0], [147.030197, 19.0], [149.045197, 15.0], [156.876907, 10.0], [161.045105, 32.0], [179.055893, 106.0], [189.039703, 33.0], [221.066498, 468.0], [309.082794, 999.0], [309.120087, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 438.2252 Da; putative annotation: N/A; putative formula: C23H34O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Final:scan:11620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339905", "EXTRACTSCAN": "18366", "SCANS": "18366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmu-9832000000-118c13dc236484ef4473"}, "peaks": [[52.840099, 121.0], [58.886101, 118.0], [59.013199, 999.0], [71.013199, 415.0], [73.0289, 200.0], [73.193298, 135.0], [77.290703, 154.0], [79.499199, 141.0], [80.8722, 143.0], [87.076797, 153.0], [89.024002, 255.0], [91.912102, 306.0], [91.914803, 374.0], [101.0242, 529.0], [112.985603, 681.0], [113.0242, 370.0], [118.562698, 141.0], [124.799599, 171.0], [130.438904, 187.0], [136.862503, 161.0], [138.345093, 160.0], [149.045395, 200.0], [157.405502, 168.0], [161.045197, 186.0], [162.651703, 160.0], [174.873993, 169.0], [180.704498, 175.0], [248.9608, 164.0], [249.110794, 486.0], [255.281693, 148.0], [289.181091, 578.0], [293.321411, 160.0], [300.710114, 173.0], [300.998413, 355.0], [315.373199, 186.0], [359.468903, 170.0], [416.973114, 193.0], [503.626801, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 408.2139 Da; putative annotation: N/A; putative formula: C26H34P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:11504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339906", "EXTRACTSCAN": "18367", "SCANS": "18367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-7910000000-c02adcd0facf21993a5c"}, "peaks": [[51.1306, 65.0], [53.827202, 72.0], [55.1572, 77.0], [59.013, 999.0], [69.601402, 78.0], [71.0131, 210.0], [71.817703, 91.0], [73.028801, 203.0], [73.635803, 79.0], [85.065598, 115.0], [89.023903, 201.0], [90.587997, 81.0], [101.0242, 403.0], [105.010498, 97.0], [108.577904, 91.0], [112.985397, 485.0], [113.024498, 266.0], [113.060898, 83.0], [119.035004, 144.0], [125.097099, 131.0], [139.0401, 110.0], [146.544998, 96.0], [161.045502, 226.0], [163.252808, 96.0], [167.483704, 93.0], [172.513702, 91.0], [180.973206, 96.0], [187.097595, 90.0], [195.359802, 79.0], [215.588303, 103.0], [247.814804, 107.0], [250.173798, 89.0], [274.260101, 101.0], [376.102112, 92.0], [380.705597, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 125.9414 Da; putative annotation: N/A; putative formula: C4OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:3181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339907", "EXTRACTSCAN": "18368", "SCANS": "18368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-8910000000-3997f485bb1cc6f1e391"}, "peaks": [[51.549702, 207.0], [59.0131, 636.0], [61.248199, 223.0], [66.860001, 249.0], [67.547997, 205.0], [70.260399, 208.0], [71.0131, 558.0], [73.028397, 303.0], [78.353203, 226.0], [85.028503, 303.0], [89.023598, 346.0], [100.9328, 329.0], [101.023598, 260.0], [115.003403, 309.0], [115.919899, 999.0], [116.927597, 560.0], [128.023499, 215.0], [130.087097, 281.0], [131.034393, 259.0], [157.098007, 405.0], [221.808304, 196.0], [275.073395, 376.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 40.0 eV (delta mass: 190.1355 Da; putative annotation: N/A; putative formula: C13H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339908", "EXTRACTSCAN": "18369", "SCANS": "18369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9881000000-831b6216f8700a1a3d70"}, "peaks": [[50.0882, 48.0], [53.725101, 50.0], [55.404099, 46.0], [55.932899, 51.0], [57.645802, 58.0], [58.076698, 53.0], [59.0117, 69.0], [59.0131, 807.0], [71.0131, 307.0], [74.175301, 62.0], [82.056, 65.0], [89.023903, 520.0], [91.097504, 57.0], [91.913902, 190.0], [92.721703, 75.0], [99.044701, 67.0], [101.024101, 156.0], [101.060501, 346.0], [113.0243, 102.0], [115.076202, 524.0], [116.079697, 75.0], [117.881401, 60.0], [118.110298, 63.0], [119.034698, 191.0], [131.0345, 66.0], [135.045105, 60.0], [154.516403, 62.0], [155.709, 61.0], [165.128494, 98.0], [169.014008, 85.0], [179.056198, 124.0], [184.041702, 79.0], [191.226593, 62.0], [194.424698, 61.0], [201.935104, 70.0], [207.139206, 275.0], [209.118195, 443.0], [225.149597, 115.0], [251.129395, 103.0], [260.484894, 71.0], [269.107788, 79.0], [269.139404, 999.0], [270.142792, 169.0], [315.166504, 77.0], [333.06369, 71.0], [366.485413, 59.0], [375.012787, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 356.2916 Da; putative annotation: N/A; putative formula: C21H40O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:12682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339909", "EXTRACTSCAN": "18370", "SCANS": "18370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9801100000-72cb34ea0f03d8bf3c94"}, "peaks": [[50.757401, 124.0], [51.1143, 134.0], [51.276798, 146.0], [52.780899, 144.0], [54.277302, 153.0], [59.013, 482.0], [61.987499, 340.0], [63.246498, 165.0], [63.253799, 140.0], [69.5681, 151.0], [71.0131, 977.0], [71.717499, 207.0], [72.450401, 140.0], [78.698402, 147.0], [81.268097, 179.0], [85.028999, 388.0], [87.008102, 195.0], [88.667999, 160.0], [89.024002, 318.0], [91.912498, 164.0], [101.024002, 999.0], [109.997498, 184.0], [112.985497, 506.0], [113.0243, 541.0], [125.0243, 231.0], [125.799599, 168.0], [129.555603, 175.0], [131.174606, 165.0], [132.093506, 169.0], [141.634506, 181.0], [143.953598, 189.0], [159.029602, 263.0], [161.045502, 344.0], [180.973694, 216.0], [211.250397, 160.0], [233.486694, 189.0], [295.497498, 177.0], [310.680115, 191.0], [357.212799, 176.0], [361.952606, 191.0], [401.0242, 203.0], [491.358887, 493.0], [521.088013, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 182.0737 Da; putative annotation: N/A; putative formula: C6H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339910", "EXTRACTSCAN": "18371", "SCANS": "18371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7910010000-30e92d316be681374de7"}, "peaks": [[57.033501, 294.0], [59.012699, 686.0], [71.012802, 284.0], [72.992203, 718.0], [73.028503, 897.0], [75.007797, 365.0], [81.033699, 201.0], [83.012901, 238.0], [85.028198, 289.0], [87.007698, 526.0], [93.033997, 208.0], [95.049004, 234.0], [97.028397, 518.0], [99.007698, 340.0], [99.0439, 312.0], [101.0233, 339.0], [109.028702, 275.0], [111.044296, 355.0], [112.985199, 186.0], [113.023499, 321.0], [113.059601, 203.0], [115.038803, 171.0], [115.919502, 186.0], [116.927597, 371.0], [121.065498, 173.0], [123.0439, 370.0], [124.0392, 194.0], [125.023903, 318.0], [127.0401, 223.0], [129.018494, 218.0], [135.044907, 213.0], [137.059906, 327.0], [139.0392, 300.0], [149.059998, 261.0], [160.8414, 295.0], [161.059998, 243.0], [163.075394, 219.0], [165.055405, 226.0], [177.091995, 179.0], [179.070602, 217.0], [185.096497, 224.0], [191.070694, 191.0], [199.075897, 222.0], [207.064194, 208.0], [215.107101, 175.0], [219.847107, 299.0], [219.872101, 834.0], [303.152588, 172.0], [447.170197, 239.0], [523.177124, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 198.0315 Da; putative annotation: N/A; putative formula: C12H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_82:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339911", "EXTRACTSCAN": "18372", "SCANS": "18372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-0957010000-333eb2195d8e2ad5bc8f"}, "peaks": [[101.027298, 306.0], [149.050705, 246.0], [161.042801, 182.0], [161.042801, 208.0], [161.042801, 295.0], [161.0448, 293.0], [161.046799, 227.0], [161.046799, 999.0], [161.048798, 321.0], [179.053497, 197.0], [179.055603, 184.0], [179.055603, 419.0], [179.057693, 357.0], [179.057693, 381.0], [179.057693, 425.0], [196.026901, 235.0], [221.064697, 211.0], [221.067001, 195.0], [221.067001, 328.0], [221.069397, 201.0], [221.069397, 240.0], [221.069397, 249.0], [221.069397, 271.0], [221.071793, 282.0], [263.065613, 205.0], [263.078491, 210.0], [263.078491, 259.0], [281.077515, 225.0], [281.08551, 184.0], [281.09079, 233.0], [341.093506, 217.0], [341.108185, 200.0], [341.117004, 243.0], [341.117004, 246.0], [341.117004, 323.0], [383.105713, 278.0], [383.118103, 187.0], [383.118103, 300.0], [383.118103, 477.0], [383.121307, 182.0], [383.121307, 327.0], [383.121307, 415.0], [383.12439, 193.0], [383.12439, 285.0], [383.12439, 355.0], [425.132507, 179.0], [427.140015, 187.0], [539.13739, 195.0], [539.141113, 203.0], [539.144775, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ac-Asp-Glu (delta mass: 129.041 Da; putative annotation: N/A; putative formula: CH3N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH6-0803-NEG:scan:3325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339912", "EXTRACTSCAN": "18373", "SCANS": "18373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-1920700000-dfd0a3cfa4420d0ed4ce"}, "peaks": [[96.010101, 192.0], [98.021896, 139.0], [102.058098, 57.0], [128.036194, 752.0], [146.046204, 573.0], [146.062103, 102.0], [182.057999, 151.0], [267.062195, 92.0], [275.083801, 372.0], [414.114197, 999.0], [432.122894, 175.0], [432.138885, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 502.2264 Da; putative annotation: N/A; putative formula: C26H30N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339913", "EXTRACTSCAN": "18374", "SCANS": "18374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-9700112000-5798c9c7526c5d4e71df"}, "peaks": [[55.017601, 182.0], [59.012501, 173.0], [69.033302, 81.0], [71.012497, 776.0], [73.028099, 645.0], [79.017502, 288.0], [81.033203, 57.0], [83.012497, 572.0], [85.028198, 187.0], [85.999603, 74.0], [87.007797, 56.0], [87.0438, 67.0], [89.023102, 441.0], [95.012703, 173.0], [97.028198, 413.0], [99.007401, 532.0], [101.023102, 809.0], [109.028297, 108.0], [113.023003, 323.0], [114.031303, 58.0], [115.038902, 254.0], [117.054901, 104.0], [124.0159, 52.0], [125.0233, 396.0], [127.039101, 57.0], [139.038895, 137.0], [143.033997, 194.0], [157.050293, 58.0], [161.044601, 999.0], [161.057907, 49.0], [175.060394, 357.0], [219.086807, 194.0], [249.098999, 91.0], [293.125488, 76.0], [305.125397, 92.0], [307.140411, 96.0], [349.151489, 65.0], [363.168091, 89.0], [423.18869, 53.0], [437.203613, 47.0], [441.198792, 116.0], [455.215393, 56.0], [481.194397, 73.0], [483.205597, 110.0], [497.226715, 95.0], [525.217773, 289.0], [539.235107, 428.0], [557.245422, 107.0], [617.265625, 316.0], [663.2724, 817.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 185.9517 Da; putative annotation: N/A; putative formula: H2N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:4266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339914", "EXTRACTSCAN": "18375", "SCANS": "18375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9220000000-141ca446d3b7ab8749f7"}, "peaks": [[58.0051, 127.0], [58.005501, 178.0], [58.005901, 144.0], [59.0126, 285.0], [59.013, 477.0], [59.0135, 557.0], [59.013901, 395.0], [59.014301, 214.0], [71.012199, 286.0], [71.012802, 623.0], [71.013298, 980.0], [71.013901, 999.0], [71.014503, 647.0], [71.014999, 313.0], [72.991898, 229.0], [72.9925, 370.0], [72.993103, 413.0], [72.993698, 289.0], [72.994301, 157.0], [89.022499, 167.0], [89.0233, 373.0], [89.024101, 592.0], [89.024902, 609.0], [89.025597, 393.0], [89.026398, 185.0], [101.022697, 200.0], [101.023598, 345.0], [101.024597, 430.0], [101.025497, 318.0], [101.026497, 177.0], [149.041306, 117.0], [149.042999, 247.0], [149.044693, 387.0], [149.046494, 396.0], [149.048203, 254.0], [149.049896, 120.0], [206.982697, 115.0], [206.985504, 231.0], [206.988403, 340.0], [206.991196, 296.0], [206.994003, 175.0], [248.990005, 117.0], [248.993698, 188.0], [248.997498, 204.0], [249.001205, 135.0], [274.96759, 155.0], [274.971893, 269.0], [274.976196, 330.0], [274.980591, 243.0], [274.984894, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 218.0596 Da; putative annotation: N/A; putative formula: C13H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339915", "EXTRACTSCAN": "18376", "SCANS": "18376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-2921000000-34aac18cba4a61e8818d"}, "peaks": [[57.033901, 32.0], [59.013199, 77.0], [71.013298, 104.0], [75.008301, 126.0], [78.958603, 40.0], [85.009903, 75.0], [85.029198, 115.0], [87.0084, 63.0], [88.040001, 62.0], [89.0242, 123.0], [96.969398, 102.0], [99.008598, 51.0], [99.056297, 25.0], [100.040298, 54.0], [101.004997, 28.0], [101.0243, 191.0], [105.019203, 31.0], [110.985199, 69.0], [111.008797, 30.0], [113.024399, 52.0], [115.020798, 39.0], [119.035004, 118.0], [129.019394, 276.0], [131.082596, 514.0], [143.015701, 81.0], [145.031403, 60.0], [147.029999, 80.0], [157.031204, 26.0], [157.098206, 41.0], [159.029404, 29.0], [160.061707, 29.0], [165.040405, 999.0], [166.044098, 72.0], [173.026199, 132.0], [174.088303, 304.0], [190.040405, 67.0], [191.036804, 486.0], [192.040298, 31.0], [195.050903, 144.0], [201.087997, 197.0], [203.036804, 65.0], [207.0513, 22.0], [217.052094, 75.0], [221.046997, 89.0], [262.06189, 43.0], [263.057892, 187.0], [273.109314, 134.0], [293.068512, 121.0], [382.105286, 90.0], [383.100189, 748.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 300.1365 Da; putative annotation: N/A; putative formula: C11H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339916", "EXTRACTSCAN": "18377", "SCANS": "18377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9731000000-55baf7fc470cad0e690e"}, "peaks": [[57.033699, 280.0], [59.012798, 906.0], [69.033798, 221.0], [71.012802, 245.0], [72.992203, 888.0], [73.028503, 999.0], [75.007797, 438.0], [83.049301, 215.0], [85.028603, 443.0], [87.007896, 490.0], [87.044296, 214.0], [95.0494, 236.0], [97.028603, 471.0], [99.008102, 338.0], [99.044197, 440.0], [101.023697, 332.0], [107.049202, 319.0], [109.028603, 246.0], [111.044296, 319.0], [113.023804, 354.0], [113.059998, 218.0], [115.039497, 214.0], [121.064903, 248.0], [123.044197, 292.0], [125.0242, 275.0], [125.059799, 213.0], [135.044296, 250.0], [137.060699, 236.0], [139.039597, 317.0], [147.081299, 283.0], [149.060104, 307.0], [151.039703, 243.0], [161.060196, 233.0], [171.080597, 263.0], [175.075699, 231.0], [211.112701, 233.0], [213.092697, 218.0], [218.810394, 493.0], [218.837006, 593.0], [229.086304, 243.0], [247.097, 220.0], [271.135895, 233.0], [281.117706, 215.0], [287.129089, 233.0], [299.130005, 255.0], [303.154785, 320.0], [315.125092, 302.0], [343.155914, 271.0], [419.180511, 221.0], [463.165802, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 508.1676 Da; putative annotation: N/A; putative formula: C28H32N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:28_st2a_1h:scan:3721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339917", "EXTRACTSCAN": "18378", "SCANS": "18378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-40acb370878e0dc13c24"}, "peaks": [[51.373199, 12.0], [53.6012, 13.0], [60.068001, 15.0], [60.5154, 15.0], [60.683998, 14.0], [70.070099, 15.0], [71.012703, 58.0], [71.927803, 13.0], [71.964104, 14.0], [77.696899, 14.0], [82.1567, 13.0], [87.709198, 14.0], [97.2332, 15.0], [104.380898, 14.0], [109.566498, 14.0], [115.002602, 38.0], [119.718903, 16.0], [121.028198, 26.0], [121.277802, 13.0], [122.036102, 24.0], [123.727798, 14.0], [125.6483, 15.0], [133.028793, 66.0], [134.036499, 490.0], [137.023605, 53.0], [149.0233, 45.0], [149.059692, 122.0], [150.031097, 124.0], [165.054596, 124.0], [178.026398, 314.0], [190.928406, 15.0], [193.049698, 999.0], [195.065994, 32.0], [200.618896, 16.0], [207.065598, 18.0], [232.184402, 16.0], [305.928894, 14.0], [346.656586, 14.0], [380.637512, 17.0], [433.163513, 23.0], [448.212891, 17.0], [452.543701, 15.0], [486.630402, 15.0], [609.971375, 16.0], [681.100281, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 592.3632 Da; putative annotation: N/A; putative formula: C35H44N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339918", "EXTRACTSCAN": "18379", "SCANS": "18379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4910000000-1be89b1cb8d0baef5fd6"}, "peaks": [[53.760399, 38.0], [55.017601, 36.0], [56.560001, 31.0], [59.012901, 309.0], [60.7962, 34.0], [62.552101, 34.0], [62.695202, 46.0], [67.143402, 34.0], [71.012901, 133.0], [73.028702, 256.0], [83.013199, 42.0], [85.028603, 64.0], [89.023598, 118.0], [97.028603, 122.0], [101.023499, 999.0], [103.039299, 73.0], [103.574203, 34.0], [113.023697, 131.0], [115.039299, 86.0], [115.0755, 394.0], [124.641998, 43.0], [125.023697, 42.0], [131.034607, 45.0], [138.552902, 33.0], [143.034302, 166.0], [145.787094, 39.0], [160.004395, 39.0], [160.555099, 48.0], [161.045105, 341.0], [163.060699, 229.0], [169.711899, 34.0], [175.779495, 35.0], [179.055695, 65.0], [205.071503, 161.0], [247.081604, 193.0], [251.891602, 36.0], [303.487091, 72.0], [303.51239, 127.0], [419.845886, 42.0], [443.537415, 43.0], [446.111389, 42.0], [600.611206, 39.0], [629.353516, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Myricanol (delta mass: 74.0446 Da; putative annotation: N/A; putative formula: C2H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:2887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339919", "EXTRACTSCAN": "18380", "SCANS": "18380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0229200000-72015aa051d4e5aff035"}, "peaks": [[88.040703, 69.0], [89.0252, 63.0], [114.017998, 27.0], [115.052002, 137.0], [119.050903, 21.0], [128.033005, 14.0], [130.082108, 15.0], [139.082199, 23.0], [154.018204, 32.0], [157.136795, 56.0], [158.064301, 32.0], [167.031006, 25.0], [171.045105, 33.0], [172.072906, 17.0], [181.1035, 21.0], [183.112305, 60.0], [186.121201, 17.0], [199.113205, 27.0], [201.128693, 95.0], [214.155701, 98.0], [224.145004, 14.0], [227.100693, 29.0], [232.974197, 44.0], [258.13681, 36.0], [267.093994, 10.0], [268.128387, 52.0], [270.14859, 42.0], [271.066803, 11.0], [271.16861, 95.0], [298.139313, 44.0], [305.077911, 11.0], [313.189911, 34.0], [315.067291, 45.0], [315.171295, 34.0], [316.167999, 23.0], [340.998108, 24.0], [341.115387, 59.0], [343.143005, 53.0], [343.200104, 12.0], [351.174591, 132.0], [357.177002, 999.0], [369.118011, 12.0], [369.17981, 123.0], [383.190186, 37.0], [387.193909, 452.0], [395.149811, 76.0], [401.207001, 96.0], [431.09201, 53.0], [431.154999, 13.0], [431.213287, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 176.0697 Da; putative annotation: N/A; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:14_Schmitt_Kopplin_A15M_Neg_MS2_2_28_07_2021:scan:134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339920", "EXTRACTSCAN": "18381", "SCANS": "18381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-3904000000-4b0c3f8caa9daa49cdf8"}, "peaks": [[59.012699, 333.0], [59.0135, 333.0], [59.014198, 333.0], [72.994102, 666.0], [73.028099, 333.0], [85.027901, 333.0], [87.008698, 333.0], [89.026703, 500.0], [96.959, 333.0], [101.025902, 500.0], [113.023903, 999.0], [113.0261, 666.0], [133.070297, 166.0], [137.059601, 166.0], [139.001694, 166.0], [139.041397, 166.0], [140.068497, 166.0], [143.034302, 166.0], [149.077896, 166.0], [152.011398, 166.0], [152.089401, 166.0], [153.995499, 166.0], [154.042404, 166.0], [156.032104, 166.0], [157.047104, 166.0], [157.065002, 166.0], [157.066193, 166.0], [157.099503, 166.0], [158.148697, 166.0], [159.067596, 166.0], [159.875504, 166.0], [160.852402, 166.0], [161.045303, 333.0], [161.049194, 333.0], [175.023697, 333.0], [179.056, 666.0], [189.038895, 333.0], [191.053406, 333.0], [193.071396, 500.0], [193.082703, 333.0], [219.111496, 333.0], [245.084503, 333.0], [323.099915, 999.0], [323.105408, 333.0], [333.119598, 333.0], [369.082397, 333.0], [369.098114, 500.0], [369.104004, 999.0], [369.10791, 832.0], [369.176514, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 345.2145 Da; putative annotation: N/A; putative formula: C21H33NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_E7:scan:1290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339921", "EXTRACTSCAN": "18382", "SCANS": "18382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wa0-9501200000-0e3c385f8e9a4881d7f6"}, "peaks": [[56.514702, 150.0], [57.8027, 145.0], [59.0131, 415.0], [59.0928, 162.0], [62.150398, 183.0], [66.306999, 165.0], [67.515701, 142.0], [71.0131, 646.0], [73.028999, 299.0], [79.762497, 154.0], [85.029198, 298.0], [89.024002, 261.0], [101.0243, 999.0], [113.0243, 395.0], [161.046005, 340.0], [231.184998, 201.0], [338.775208, 206.0], [397.756409, 187.0], [432.217712, 217.0], [480.023407, 220.0], [481.263397, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 548.3351 Da; putative annotation: N/A; putative formula: C31H48O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_24:scan:1156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339922", "EXTRACTSCAN": "18383", "SCANS": "18383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9700003000-d57792fc1f2a9d044cb6"}, "peaks": [[55.383598, 88.0], [59.012199, 728.0], [60.129002, 93.0], [62.780201, 120.0], [65.416603, 99.0], [71.012199, 671.0], [73.027901, 277.0], [89.022903, 568.0], [99.007599, 204.0], [101.022903, 999.0], [112.984299, 133.0], [113.023201, 611.0], [119.033203, 139.0], [161.044998, 274.0], [173.116501, 152.0], [208.970596, 122.0], [663.375488, 629.0], [681.385925, 365.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 160.1827 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:2454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339923", "EXTRACTSCAN": "18384", "SCANS": "18384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ge9-2920000000-4dc58b2b2853ad12b933"}, "peaks": [[59.013699, 111.0], [81.0345, 581.0], [83.013802, 216.0], [93.0345, 213.0], [95.050201, 478.0], [97.029503, 241.0], [99.045197, 331.0], [99.081497, 281.0], [107.037598, 166.0], [108.021599, 87.0], [113.097298, 90.0], [119.050301, 556.0], [121.029503, 570.0], [122.037399, 103.0], [123.045097, 330.0], [124.016502, 108.0], [125.024498, 454.0], [125.097198, 106.0], [127.112801, 145.0], [129.092102, 204.0], [135.045197, 300.0], [136.052994, 93.0], [137.024399, 177.0], [138.032303, 103.0], [139.112793, 95.0], [157.087097, 205.0], [161.060699, 86.0], [164.047897, 149.0], [165.019302, 446.0], [166.0271, 170.0], [167.035004, 999.0], [171.1026, 163.0], [173.061005, 95.0], [179.035004, 599.0], [180.042892, 482.0], [185.118393, 104.0], [188.047897, 572.0], [199.134201, 95.0], [201.113297, 149.0], [202.078796, 954.0], [202.095993, 155.0], [202.100494, 114.0], [203.071396, 214.0], [222.113602, 94.0], [223.061295, 146.0], [223.116898, 138.0], [283.191895, 99.0], [285.076996, 168.0], [285.113312, 106.0], [311.222992, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 277.1412 Da; putative annotation: N/A; putative formula: C16H24NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339924", "EXTRACTSCAN": "18385", "SCANS": "18385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090500000-610c7b84049c636ae6f3"}, "peaks": [[53.247898, 16.0], [59.014, 14.0], [72.192398, 12.0], [72.993103, 12.0], [73.0298, 25.0], [73.766899, 11.0], [76.1157, 11.0], [78.919098, 15.0], [101.024597, 13.0], [153.231293, 12.0], [153.239304, 11.0], [183.9431, 10.0], [202.078705, 999.0], [203.082397, 143.0], [316.98291, 22.0], [359.186798, 16.0], [359.223602, 12.0], [391.211395, 13.0], [403.177887, 23.0], [403.211914, 23.0], [403.245911, 11.0], [415.138, 11.0], [435.2052, 15.0], [435.237915, 32.0], [443.170807, 11.0], [447.167694, 25.0], [447.201813, 46.0], [478.798706, 18.0], [479.188812, 109.0], [479.226593, 236.0], [479.264404, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Glu (delta mass: 228.0936 Da; putative annotation: N/A; putative formula: C10H16N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200511_neg_1:scan:1226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339925", "EXTRACTSCAN": "18386", "SCANS": "18386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0960000000-11e60d0ccc952eaca59b"}, "peaks": [[82.028297, 25.0], [96.0075, 13.0], [96.958298, 43.0], [112.038902, 11.0], [127.049599, 45.0], [128.033798, 667.0], [130.0858, 255.0], [141.101898, 40.0], [166.086594, 13.0], [169.097198, 14.0], [171.149307, 12.0], [179.117706, 12.0], [180.102203, 37.0], [187.108398, 11.0], [195.112793, 10.0], [197.128693, 422.0], [222.124298, 28.0], [227.084793, 10.0], [240.134293, 26.0], [241.119003, 999.0], [245.097198, 11.0], [258.145996, 40.0], [259.1297, 79.0], [268.204895, 10.0], [452.223114, 18.0], [469.231903, 17.0], [487.161407, 22.0], [487.224487, 76.0], [487.304596, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 69.9698 Da; putative annotation: N/A; putative formula: C2H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d-14:scan:1134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339926", "EXTRACTSCAN": "18387", "SCANS": "18387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0910000000-9b139a7ce0ae378867eb"}, "peaks": [[51.0938, 14.0], [62.125702, 14.0], [65.887604, 15.0], [93.032997, 29.0], [105.538902, 15.0], [112.173103, 17.0], [118.4198, 15.0], [157.052399, 340.0], [158.060303, 565.0], [172.760696, 24.0], [184.214493, 17.0], [186.055405, 999.0], [225.286499, 16.0], [230.045502, 125.0], [230.082504, 32.0], [274.033997, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 109.053 Da; putative annotation: N/A; putative formula: C6H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:1167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339927", "EXTRACTSCAN": "18388", "SCANS": "18388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7912000000-4ca3536e16328c5e4dee"}, "peaks": [[50.915199, 102.0], [57.821201, 113.0], [59.012501, 290.0], [71.012398, 276.0], [77.764397, 119.0], [85.028, 295.0], [88.943199, 121.0], [95.012802, 163.0], [99.007103, 294.0], [113.022598, 253.0], [126.026802, 177.0], [126.054703, 999.0], [128.035706, 143.0], [146.105103, 129.0], [161.184906, 132.0], [182.040604, 175.0], [233.147903, 139.0], [248.785904, 126.0], [302.088898, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 314.1528 Da; putative annotation: N/A; putative formula: C20H26O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:10619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339928", "EXTRACTSCAN": "18389", "SCANS": "18389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2209000000-8f5de057b452f81606eb"}, "peaks": [[57.9701, 24.0], [58.365101, 24.0], [59.013199, 36.0], [59.560501, 23.0], [61.5741, 25.0], [65.348999, 23.0], [69.221001, 25.0], [69.555099, 29.0], [76.8405, 27.0], [78.958801, 147.0], [79.653297, 24.0], [81.372902, 25.0], [83.050003, 164.0], [83.052002, 25.0], [87.082901, 25.0], [91.084297, 25.0], [91.913803, 49.0], [93.077904, 29.0], [93.441902, 28.0], [94.441002, 23.0], [99.355797, 25.0], [111.137901, 24.0], [112.985703, 34.0], [121.029602, 95.0], [123.646599, 28.0], [138.161804, 28.0], [147.045898, 30.0], [150.614807, 30.0], [157.099899, 29.0], [189.092194, 278.0], [190.095901, 74.0], [197.077393, 29.0], [206.089905, 36.0], [217.725204, 29.0], [224.431305, 30.0], [258.019897, 33.0], [285.040894, 42.0], [311.128906, 999.0], [311.147003, 45.0], [312.131989, 597.0], [313.117706, 36.0], [313.145294, 751.0], [314.148102, 120.0], [315.050812, 90.0], [343.211609, 56.0], [368.233307, 34.0], [368.633606, 31.0], [396.210205, 29.0], [419.109314, 31.0], [444.354492, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 190.0382 Da; putative annotation: N/A; putative formula: C2H6N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339929", "EXTRACTSCAN": "18390", "SCANS": "18390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x9-9834000000-efdd3808e342504c2ff3"}, "peaks": [[57.034401, 153.0], [59.013699, 633.0], [69.034698, 142.0], [71.014, 590.0], [72.993202, 501.0], [73.029701, 285.0], [75.008904, 146.0], [83.014, 282.0], [85.029602, 592.0], [87.008904, 813.0], [89.024597, 149.0], [95.014099, 139.0], [96.960197, 330.0], [97.029503, 243.0], [99.008904, 274.0], [100.040604, 277.0], [101.024498, 345.0], [103.003899, 200.0], [110.024803, 135.0], [111.008797, 273.0], [111.045403, 147.0], [112.040497, 420.0], [113.024498, 696.0], [117.019302, 147.0], [123.045303, 147.0], [124.040497, 219.0], [126.056297, 134.0], [127.040001, 337.0], [128.035202, 138.0], [129.019394, 245.0], [138.056305, 272.0], [161.097305, 181.0], [187.113098, 231.0], [189.040894, 200.0], [205.087097, 135.0], [216.079803, 171.0], [231.102402, 196.0], [231.114304, 220.0], [232.097504, 152.0], [249.111694, 157.0], [249.125504, 161.0], [275.105591, 237.0], [293.101898, 137.0], [293.115387, 205.0], [337.093109, 301.0], [337.105591, 213.0], [337.14209, 163.0], [381.086304, 999.0], [381.122498, 742.0], [381.160309, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 242.0949 Da; putative annotation: N/A; putative formula: C8H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_025:scan:3379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339930", "EXTRACTSCAN": "18391", "SCANS": "18391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9432000000-15c57b58c286dbb9bf67"}, "peaks": [[55.018002, 236.0], [57.033501, 979.0], [59.012798, 999.0], [71.049797, 268.0], [72.992104, 243.0], [73.028603, 467.0], [80.964996, 254.0], [83.049004, 249.0], [85.028603, 517.0], [87.007797, 345.0], [87.044601, 243.0], [95.0494, 410.0], [95.062599, 184.0], [97.028999, 228.0], [109.065002, 326.0], [111.078697, 220.0], [115.039001, 228.0], [121.064102, 252.0], [123.079102, 306.0], [149.094101, 227.0], [163.074707, 273.0], [163.108002, 237.0], [177.093903, 229.0], [178.251495, 495.0], [184.480392, 203.0], [215.141205, 227.0], [227.141098, 226.0], [243.1763, 666.0], [259.172089, 247.0], [269.15329, 290.0], [287.160889, 634.0], [331.164612, 740.0], [375.161896, 653.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 296.0894 Da; putative annotation: N/A; putative formula: C14H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339931", "EXTRACTSCAN": "18392", "SCANS": "18392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-3923200000-bfbf42e49a1b14579ac5"}, "peaks": [[69.0345, 27.0], [71.013802, 248.0], [73.029404, 133.0], [75.008698, 30.0], [81.034698, 20.0], [83.013802, 33.0], [85.029503, 106.0], [87.008904, 20.0], [88.987999, 86.0], [89.024399, 192.0], [97.029503, 87.0], [99.009003, 26.0], [101.024399, 297.0], [103.0401, 185.0], [108.021698, 213.0], [113.024498, 81.0], [119.035004, 141.0], [121.029602, 23.0], [123.045197, 217.0], [125.024498, 335.0], [127.040298, 26.0], [131.035004, 22.0], [131.071396, 57.0], [143.035095, 38.0], [145.050705, 79.0], [147.906998, 25.0], [147.916504, 37.0], [147.9263, 31.0], [151.040207, 76.0], [161.0457, 49.0], [163.061203, 528.0], [165.055603, 20.0], [173.5, 20.0], [179.056198, 27.0], [202.078796, 428.0], [202.095901, 114.0], [202.100693, 57.0], [205.072296, 34.0], [247.082397, 65.0], [269.103088, 53.0], [289.092987, 43.0], [307.103485, 999.0], [413.182312, 48.0], [431.130707, 53.0], [431.156097, 324.0], [431.191986, 18.0], [431.22821, 52.0], [477.158997, 43.0], [477.1922, 34.0], [477.233093, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 919.0004 Da; putative annotation: N/A; putative formula: C65H126N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1112.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-CQ-3-Neg-5-uL_01_5832:scan:3989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339932", "EXTRACTSCAN": "18393", "SCANS": "18393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0900100000-633ba8360872ed79f3da"}, "peaks": [[95.015602, 106.0], [101.022499, 102.0], [103.005699, 166.0], [113.0252, 811.0], [119.036003, 96.0], [131.036606, 111.0], [149.048004, 111.0], [157.014496, 94.0], [161.046494, 542.0], [161.219894, 52.0], [161.459503, 57.0], [163.025101, 91.0], [179.057007, 201.0], [188.892395, 54.0], [193.037598, 809.0], [193.870804, 52.0], [205.073395, 69.0], [210.084106, 99.0], [263.076691, 57.0], [455.316498, 445.0], [456.115204, 55.0], [456.317902, 274.0], [457.331696, 82.0], [497.325806, 72.0], [695.361816, 81.0], [733.394775, 96.0], [733.424011, 84.0], [811.244385, 74.0], [971.4552, 255.0], [972.447083, 149.0], [972.53418, 57.0], [973.03479, 54.0], [973.494629, 59.0], [1073.474121, 67.0], [1074.490356, 62.0], [1088.50769, 96.0], [1103.061646, 64.0], [1103.124756, 54.0], [1103.492432, 999.0], [1103.824829, 52.0], [1104.401367, 87.0], [1104.489868, 514.0], [1105.501953, 107.0], [1106.066284, 92.0], [1106.497803, 84.0], [1107.48645, 99.0], [1108.541992, 54.0], [1111.505249, 243.0], [1112.002686, 269.0], [1112.51416, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 252.1724 Da; putative annotation: N/A; putative formula: C15H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:2096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339933", "EXTRACTSCAN": "18394", "SCANS": "18394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2981100000-d3b47873831e0ef9d4d3"}, "peaks": [[71.013802, 151.0], [73.029503, 40.0], [85.029503, 58.0], [87.008598, 27.0], [89.024399, 245.0], [101.024498, 171.0], [109.029503, 26.0], [113.024399, 114.0], [119.035103, 182.0], [125.024597, 49.0], [133.029694, 51.0], [135.045395, 41.0], [137.024506, 108.0], [143.035294, 55.0], [147.898102, 28.0], [147.906097, 43.0], [147.917206, 56.0], [147.925797, 73.0], [147.935303, 59.0], [149.024994, 36.0], [150.032593, 50.0], [153.092102, 78.0], [161.024399, 129.0], [161.045593, 188.0], [165.019501, 103.0], [173.498901, 55.0], [175.040695, 33.0], [176.047897, 42.0], [179.035797, 40.0], [179.056107, 209.0], [202.078796, 999.0], [202.095901, 208.0], [202.100693, 151.0], [202.107605, 53.0], [205.123703, 43.0], [223.097702, 142.0], [223.133804, 86.0], [268.037689, 71.0], [269.045685, 32.0], [287.056396, 60.0], [288.06369, 54.0], [385.129211, 47.0], [385.186798, 246.0], [385.223114, 128.0], [431.1008, 49.0], [431.134796, 132.0], [431.16861, 51.0], [431.198792, 43.0], [431.22879, 121.0], [431.259094, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 926.488 Da; putative annotation: N/A; putative formula: C61H70N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1087.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339934", "EXTRACTSCAN": "18395", "SCANS": "18395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4900000000-b320f6de11ae5ade37ec"}, "peaks": [[83.012497, 96.0], [85.028603, 258.0], [87.007301, 55.0], [89.023399, 999.0], [95.013, 47.0], [97.028297, 68.0], [97.858398, 48.0], [101.016701, 58.0], [101.023499, 699.0], [109.621696, 54.0], [112.014999, 49.0], [113.023499, 566.0], [119.033699, 110.0], [124.015198, 268.0], [125.023201, 180.0], [131.033905, 114.0], [143.033798, 90.0], [149.044693, 69.0], [161.044907, 682.0], [198.631393, 46.0], [225.126801, 115.0], [276.127686, 70.0], [408.5047, 51.0], [651.384888, 75.0], [837.472778, 56.0], [885.420227, 54.0], [896.01178, 57.0], [999.514893, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 300.2099 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ52_neg_1:scan:3134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339935", "EXTRACTSCAN": "18396", "SCANS": "18396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aos-9642100000-060d04ea3d083a638954"}, "peaks": [[57.0336, 999.0], [59.012901, 706.0], [62.054901, 110.0], [63.086102, 112.0], [71.012802, 340.0], [75.972504, 113.0], [85.028099, 152.0], [89.023399, 346.0], [96.951797, 113.0], [96.959099, 515.0], [99.044098, 470.0], [101.023102, 747.0], [113.023201, 247.0], [125.023102, 129.0], [126.904297, 688.0], [143.848206, 130.0], [148.085495, 121.0], [161.044495, 404.0], [174.119003, 136.0], [191.723495, 111.0], [207.100403, 105.0], [218.1185, 542.0], [218.146103, 574.0], [273.222809, 671.0], [295.017212, 107.0], [299.200287, 134.0], [303.164612, 218.0], [317.211914, 523.0], [343.802307, 141.0], [354.730896, 122.0], [414.247711, 142.0], [455.655609, 112.0], [479.265594, 252.0], [641.317688, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 422.4152 Da; putative annotation: N/A; putative formula: C27H55N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:7007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339936", "EXTRACTSCAN": "18397", "SCANS": "18397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-2800090000-9ccc61a5ac1b3668b831"}, "peaks": [[55.939098, 14.0], [57.034901, 32.0], [60.826801, 35.0], [65.003502, 149.0], [81.035004, 27.0], [83.014198, 62.0], [88.0746, 11.0], [89.004997, 11.0], [96.0578, 12.0], [125.025002, 999.0], [125.041901, 18.0], [179.195999, 12.0], [191.038193, 29.0], [437.434387, 53.0], [463.412109, 14.0], [503.448792, 253.0], [505.4328, 32.0], [547.250122, 83.0], [547.333313, 19.0], [547.439209, 718.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 663.6147 Da; putative annotation: N/A; putative formula: C46H81NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "842.671000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:2913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339937", "EXTRACTSCAN": "18398", "SCANS": "18398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7900200000-779b3d231b011b065f2a"}, "peaks": [[52.540501, 229.0], [59.012199, 983.0], [59.336399, 215.0], [62.169201, 218.0], [69.712601, 231.0], [71.012299, 367.0], [89.022903, 999.0], [101.022598, 464.0], [105.819901, 242.0], [112.662102, 264.0], [119.033699, 622.0], [125.033897, 286.0], [145.542603, 266.0], [160.019302, 331.0], [179.054993, 438.0], [182.490601, 257.0], [187.433502, 277.0], [187.455902, 272.0], [438.396301, 909.0], [793.838623, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 458.2571 Da; putative annotation: N/A; putative formula: C22H42N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:741_1mgmL_neg:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339938", "EXTRACTSCAN": "18399", "SCANS": "18399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-9c0938a9d8b082f7d61e"}, "peaks": [[57.0336, 18.0], [81.0336, 375.0], [83.012802, 11.0], [125.015503, 16.0], [125.023399, 999.0], [222.247604, 27.0], [539.294373, 12.0], [583.28418, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 107.0498 Da; putative annotation: N/A; putative formula: C5H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC7:scan:467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339939", "EXTRACTSCAN": "18400", "SCANS": "18400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-df8872badc26d981075a"}, "peaks": [[59.012199, 52.0], [71.012299, 15.0], [89.022797, 20.0], [100.002296, 14.0], [112.002502, 15.0], [132.044205, 75.0], [144.044098, 157.0], [160.0755, 35.0], [166.005402, 29.0], [168.002304, 15.0], [204.065903, 999.0], [238.027206, 79.0], [239.030106, 32.0], [240.024506, 49.0], [274.093414, 18.0], [276.099091, 266.0], [279.018494, 16.0], [310.061401, 15.0], [311.093811, 10.0], [311.118011, 69.0], [311.169708, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 264.0877 Da; putative annotation: N/A; putative formula: C9H17N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:4833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339940", "EXTRACTSCAN": "18401", "SCANS": "18401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6943000000-db12449e9e88f7b1502f"}, "peaks": [[57.034, 333.0], [59.012199, 999.0], [61.455299, 285.0], [61.987499, 285.0], [71.016701, 666.0], [73.0299, 333.0], [73.7257, 285.0], [78.629097, 285.0], [83.012802, 333.0], [85.027496, 285.0], [89.028603, 666.0], [97.024101, 333.0], [100.7145, 285.0], [101.020798, 999.0], [113.028099, 666.0], [114.488098, 285.0], [114.8312, 285.0], [115.043602, 333.0], [119.032997, 333.0], [125.026703, 285.0], [131.038803, 285.0], [141.014297, 285.0], [142.049194, 333.0], [143.032394, 285.0], [149.056305, 285.0], [153.014801, 285.0], [159.003799, 285.0], [161.050095, 999.0], [179.060898, 999.0], [214.951797, 285.0], [220.918503, 285.0], [230.986206, 666.0], [255.240402, 285.0], [262.988312, 666.0], [264.081085, 285.0], [270.010803, 285.0], [279.000702, 285.0], [281.006714, 285.0], [294.019287, 285.0], [297.126404, 285.0], [300.944397, 285.0], [323.261108, 285.0], [328.976501, 285.0], [334.970795, 285.0], [341.011414, 285.0], [342.900787, 333.0], [346.007294, 285.0], [383.309296, 285.0], [399.172791, 285.0], [407.039398, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 305.0419 Da; putative annotation: N/A; putative formula: C10H16N3O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix499_neg_CE15:scan:5228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339941", "EXTRACTSCAN": "18402", "SCANS": "18402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-1500900000-0b4fb58c4c33056ce8ea"}, "peaks": [[93.034302, 288.0], [167.050003, 12.0], [169.065506, 745.0], [178.987701, 34.0], [207.5905, 14.0], [213.055298, 57.0], [227.071106, 15.0], [248.045502, 62.0], [394.141815, 37.0], [403.058289, 171.0], [404.066193, 24.0], [418.1185, 14.0], [431.053589, 15.0], [438.131195, 40.0], [446.11319, 999.0], [474.108093, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 228.1723 Da; putative annotation: N/A; putative formula: C13H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339942", "EXTRACTSCAN": "18403", "SCANS": "18403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9452000000-638162e47051702793b1"}, "peaks": [[53.785, 56.0], [56.631802, 62.0], [59.0126, 335.0], [59.933399, 56.0], [61.848499, 65.0], [67.383301, 71.0], [71.012398, 199.0], [72.991699, 119.0], [75.007401, 109.0], [78.891998, 70.0], [85.027901, 548.0], [95.012398, 175.0], [99.007401, 171.0], [100.459396, 71.0], [103.002098, 90.0], [113.023003, 512.0], [118.6847, 66.0], [118.907097, 61.0], [123.210701, 62.0], [183.174194, 71.0], [222.508698, 66.0], [227.164993, 999.0], [277.402405, 81.0], [302.647888, 76.0], [304.316803, 86.0], [339.687805, 80.0], [340.793304, 65.0], [342.227997, 71.0], [392.342712, 81.0], [403.198212, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 324.1429 Da; putative annotation: N/A; putative formula: C14H28O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N11_neg_1:scan:492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339943", "EXTRACTSCAN": "18404", "SCANS": "18404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9300000000-f8caefbe0d89d3398d60"}, "peaks": [[50.933399, 107.0], [58.004902, 126.0], [59.012901, 905.0], [59.564701, 108.0], [65.885101, 124.0], [71.012802, 248.0], [73.028397, 335.0], [83.012802, 142.0], [89.0186, 101.0], [89.023598, 999.0], [96.6334, 120.0], [97.028297, 145.0], [99.007797, 155.0], [101.0233, 156.0], [113.023499, 751.0], [115.038696, 151.0], [143.070297, 141.0], [162.7258, 127.0], [187.060196, 217.0], [223.124802, 120.0], [224.965393, 220.0], [331.695404, 116.0], [395.142914, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 254.1148 Da; putative annotation: N/A; putative formula: C7H19N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339944", "EXTRACTSCAN": "18405", "SCANS": "18405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbc-7953000000-63380a67757c5cf86cca"}, "peaks": [[53.029202, 28.0], [55.6465, 32.0], [55.719799, 26.0], [57.033001, 33.0], [59.012501, 860.0], [61.987099, 43.0], [71.012604, 233.0], [73.027901, 96.0], [83.012299, 37.0], [85.028198, 198.0], [89.023003, 124.0], [91.799103, 97.0], [99.007301, 79.0], [101.016899, 60.0], [101.023003, 739.0], [103.649696, 30.0], [104.231598, 34.0], [113.023102, 167.0], [113.791298, 33.0], [121.028397, 73.0], [135.0439, 36.0], [137.023407, 38.0], [161.044495, 147.0], [193.054901, 25.0], [193.070694, 999.0], [225.112701, 98.0], [245.362503, 33.0], [255.869507, 29.0], [284.03241, 371.0], [285.039612, 321.0], [288.774597, 40.0], [297.040192, 183.0], [298.047485, 103.0], [299.055786, 217.0], [300.062988, 37.0], [300.653503, 46.0], [311.05481, 37.0], [327.049988, 496.0], [328.053589, 45.0], [339.051208, 107.0], [357.062012, 263.0], [409.062592, 37.0], [447.092712, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 678.22 Da; putative annotation: N/A; putative formula: C35H26N12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339945", "EXTRACTSCAN": "18406", "SCANS": "18406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-6900000000-e80166834388e96255ee"}, "peaks": [[71.012398, 539.0], [73.028099, 87.0], [75.060303, 87.0], [75.942497, 72.0], [85.028099, 225.0], [87.007103, 90.0], [88.986198, 88.0], [89.022903, 999.0], [91.800697, 435.0], [101.023003, 763.0], [101.759399, 75.0], [112.841904, 105.0], [113.023201, 492.0], [114.483803, 77.0], [119.033699, 336.0], [121.5354, 80.0], [121.663803, 76.0], [125.022903, 150.0], [131.033798, 184.0], [143.033707, 119.0], [147.145599, 96.0], [149.044403, 261.0], [161.044296, 208.0], [179.054993, 292.0], [193.071304, 96.0], [221.066605, 259.0], [227.243607, 85.0], [350.728699, 90.0], [355.125, 118.0], [383.117798, 91.0], [591.153992, 85.0], [670.163025, 166.0], [736.96759, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 390.1533 Da; putative annotation: N/A; putative formula: C18H30O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E43_NEG:scan:2124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339946", "EXTRACTSCAN": "18407", "SCANS": "18407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9200030000-16ea678192c2e728be96"}, "peaks": [[59.012501, 999.0], [60.873901, 158.0], [67.764099, 140.0], [71.012497, 810.0], [71.258797, 304.0], [71.262703, 132.0], [73.028, 176.0], [75.325996, 135.0], [75.493599, 158.0], [85.028, 207.0], [89.023201, 580.0], [91.636597, 138.0], [92.644699, 138.0], [99.007401, 292.0], [101.023102, 284.0], [113.023697, 174.0], [131.033295, 157.0], [149.044296, 451.0], [151.074997, 148.0], [191.055603, 203.0], [218.473602, 147.0], [336.478302, 151.0], [503.174591, 770.0], [521.186584, 773.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 310.1789 Da; putative annotation: N/A; putative formula: C18H30S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_E12_133:scan:1107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339947", "EXTRACTSCAN": "18408", "SCANS": "18408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9811100000-11fc237361b5322ec7f9"}, "peaks": [[55.884201, 15.0], [58.0051, 40.0], [59.013, 999.0], [59.015999, 34.0], [61.028702, 399.0], [69.033897, 63.0], [70.9291, 18.0], [71.0131, 233.0], [73.028801, 198.0], [79.0186, 34.0], [81.033997, 85.0], [84.169403, 22.0], [85.028999, 50.0], [86.863197, 19.0], [87.0448, 23.0], [87.394699, 20.0], [94.794197, 20.0], [97.029198, 261.0], [97.301598, 21.0], [99.044899, 26.0], [105.055397, 542.0], [108.021797, 27.0], [109.029198, 471.0], [109.036201, 38.0], [110.2089, 24.0], [114.031898, 142.0], [115.039803, 109.0], [125.024498, 25.0], [126.0327, 23.0], [127.039703, 264.0], [133.053207, 25.0], [145.0504, 345.0], [149.081696, 113.0], [162.6017, 21.0], [163.061798, 41.0], [189.041, 62.0], [189.076996, 62.0], [193.108398, 64.0], [233.103699, 38.0], [237.134903, 51.0], [247.118698, 64.0], [277.101105, 33.0], [277.128113, 144.0], [285.134796, 23.0], [291.146088, 59.0], [321.154999, 101.0], [335.171814, 29.0], [347.172394, 40.0], [365.181488, 284.0], [453.233612, 412.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 160.0372 Da; putative annotation: \"\"D-GLUCONO-1,5-LACTONE\"\"; putative formula: C6H8O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097025_n:scan:152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339948", "EXTRACTSCAN": "18409", "SCANS": "18409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9610000000-93d0037b60beb9272174"}, "peaks": [[57.0331, 318.0], [59.012402, 545.0], [71.008797, 61.0], [71.012299, 788.0], [72.991501, 176.0], [73.028, 203.0], [75.007301, 218.0], [78.917503, 80.0], [78.957603, 897.0], [83.012299, 96.0], [85.027901, 541.0], [87.007301, 494.0], [89.023003, 432.0], [96.958702, 322.0], [96.968102, 525.0], [97.027802, 67.0], [99.007301, 188.0], [99.043701, 335.0], [101.023003, 426.0], [109.028198, 65.0], [111.007401, 97.0], [111.018303, 208.0], [113.023102, 999.0], [113.030602, 73.0], [115.002197, 75.0], [117.017998, 69.0], [117.054497, 77.0], [119.033501, 120.0], [123.044197, 92.0], [125.023102, 83.0], [129.018204, 99.0], [131.033707, 111.0], [133.013397, 63.0], [135.028702, 78.0], [141.018097, 72.0], [143.033798, 132.0], [161.025101, 198.0], [161.044495, 741.0], [163.060303, 227.0], [167.020203, 253.0], [179.055496, 117.0], [189.055298, 84.0], [203.054306, 92.0], [207.066895, 78.0], [211.0009, 549.0], [233.047607, 156.0], [254.857803, 129.0], [323.031586, 177.0], [323.077301, 258.0], [323.100494, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 176.0322 Da; putative annotation: D-Glucopyranuronic acid - 30.0 eV; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71LM_BESC-847-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run223:scan:417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339949", "EXTRACTSCAN": "18410", "SCANS": "18410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4890000000-1e770a343beb7b3d512b"}, "peaks": [[71.013802, 192.0], [72.993202, 15.0], [73.029503, 297.0], [73.031799, 15.0], [83.013802, 29.0], [85.029503, 82.0], [86.587196, 10.0], [87.008797, 35.0], [89.024399, 94.0], [95.013802, 26.0], [99.008797, 33.0], [101.024399, 147.0], [101.060799, 16.0], [103.0401, 61.0], [112.681602, 11.0], [113.024498, 135.0], [115.003899, 33.0], [117.019402, 18.0], [119.035004, 55.0], [129.019302, 14.0], [131.035095, 431.0], [131.071198, 12.0], [133.050705, 52.0], [139.019501, 87.0], [143.035706, 19.0], [147.029999, 17.0], [147.066406, 54.0], [147.900208, 15.0], [147.909103, 23.0], [147.918594, 31.0], [147.927094, 22.0], [147.936707, 16.0], [147.946304, 11.0], [159.029907, 21.0], [161.045593, 266.0], [173.499496, 18.0], [175.024902, 17.0], [179.056, 22.0], [185.045807, 16.0], [202.078796, 410.0], [202.096695, 23.0], [202.1008, 36.0], [242.163895, 11.0], [243.287506, 12.0], [271.06189, 47.0], [293.087799, 999.0], [293.124298, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 902.4882 Da; putative annotation: Timosaponin B II; putative formula: C45H74O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1081.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339950", "EXTRACTSCAN": "18411", "SCANS": "18411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4900000030-95d4eee7c21a9dd78bf1"}, "peaks": [[81.033203, 13.0], [83.012802, 43.0], [84.020798, 11.0], [85.028503, 220.0], [85.034302, 13.0], [87.007797, 47.0], [89.023399, 681.0], [89.028999, 12.0], [95.012901, 138.0], [97.028297, 53.0], [97.053101, 42.0], [97.060699, 16.0], [99.0075, 17.0], [101.023399, 462.0], [101.031197, 17.0], [113.023399, 845.0], [113.030998, 15.0], [119.034103, 130.0], [125.023499, 65.0], [131.033997, 84.0], [137.023193, 11.0], [142.026505, 70.0], [143.034195, 209.0], [149.044907, 56.0], [155.033707, 18.0], [161.0448, 413.0], [161.060501, 16.0], [179.037598, 16.0], [179.055603, 265.0], [185.044907, 11.0], [217.071503, 11.0], [303.145691, 33.0], [417.335114, 16.0], [513.35907, 59.0], [693.422974, 20.0], [711.432373, 115.0], [723.432983, 66.0], [741.445923, 36.0], [873.486816, 999.0], [1035.541138, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 924.504 Da; putative annotation: NCGC00380668-01_C48H78O18_(3beta,5xi,9xi,22beta)-22,24-Dihydroxyolean-12-en-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid; putative formula: C48H76O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339951", "EXTRACTSCAN": "18412", "SCANS": "18412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-4900000001-0f073d146804be47763a"}, "peaks": [[79.0299, 12.0], [81.033897, 17.0], [83.012901, 80.0], [85.028503, 351.0], [85.034302, 16.0], [87.007896, 64.0], [88.115601, 12.0], [89.0168, 17.0], [89.023399, 900.0], [89.0327, 15.0], [95.012901, 188.0], [97.028603, 76.0], [99.007698, 43.0], [99.044098, 14.0], [101.023399, 697.0], [101.031097, 25.0], [104.6119, 30.0], [111.007599, 27.0], [112.015602, 14.0], [113.023499, 999.0], [119.033997, 169.0], [124.0159, 19.0], [125.023399, 92.0], [131.034103, 108.0], [137.023407, 44.0], [142.026306, 95.0], [143.034302, 245.0], [149.044907, 104.0], [155.034393, 23.0], [156.565308, 14.0], [161.044907, 531.0], [161.060394, 21.0], [167.033707, 13.0], [179.055695, 165.0], [201.935104, 13.0], [217.071793, 28.0], [225.126099, 19.0], [225.147797, 21.0], [303.160889, 15.0], [495.781189, 12.0], [539.375305, 18.0], [581.383484, 92.0], [611.389587, 13.0], [647.416687, 30.0], [761.453003, 18.0], [779.460876, 242.0], [791.460571, 81.0], [809.465271, 51.0], [941.512817, 618.0], [1103.560059, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 128.0539 Da; putative annotation: N/A; putative formula: C4H8N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine90_Top10_NEG:scan:4371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339952", "EXTRACTSCAN": "18413", "SCANS": "18413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-708cacb52246184be924"}, "peaks": [[59.013, 71.0], [59.013401, 91.0], [59.013802, 70.0], [71.011902, 57.0], [71.012497, 162.0], [71.0131, 279.0], [71.013603, 366.0], [71.014198, 287.0], [71.014801, 167.0], [71.015297, 51.0], [72.009102, 46.0], [72.992699, 55.0], [72.993301, 46.0], [78.957901, 70.0], [78.958603, 113.0], [78.959198, 122.0], [78.9599, 81.0], [89.022697, 48.0], [89.023399, 98.0], [89.0242, 150.0], [89.025002, 146.0], [89.025803, 92.0], [96.968803, 63.0], [96.969704, 76.0], [96.970703, 55.0], [100.039497, 69.0], [100.040497, 96.0], [100.041397, 79.0], [100.042397, 46.0], [101.023003, 76.0], [101.023903, 121.0], [101.024902, 127.0], [101.025902, 83.0], [119.033699, 48.0], [119.034897, 65.0], [119.036102, 52.0], [127.046898, 103.0], [127.048302, 342.0], [127.049698, 669.0], [127.051003, 999.0], [127.052399, 938.0], [127.053703, 587.0], [127.055099, 263.0], [127.056396, 70.0], [156.988693, 55.0], [156.990601, 81.0], [156.992401, 74.0], [168.988495, 54.0], [168.990601, 76.0], [168.992706, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 1077.442 Da; putative annotation: N/A; putative formula: C52H71NO23)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1824.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_GA6_01_3297:scan:301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339953", "EXTRACTSCAN": "18414", "SCANS": "18414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3922112444-079c08a06f86a7b39bb2"}, "peaks": [[89.024498, 126.0], [99.0103, 50.0], [99.046097, 999.0], [101.024696, 272.0], [113.024696, 303.0], [113.0606, 153.0], [119.0345, 166.0], [125.024696, 148.0], [131.035294, 73.0], [141.056198, 207.0], [143.034897, 288.0], [161.045593, 390.0], [167.036499, 54.0], [171.065994, 59.0], [179.055405, 542.0], [201.0746, 109.0], [203.058304, 149.0], [221.067505, 295.0], [245.066803, 100.0], [261.103699, 89.0], [263.080414, 82.0], [303.1091, 177.0], [305.087189, 105.0], [323.098114, 309.0], [341.1138, 152.0], [345.122803, 91.0], [423.150391, 46.0], [467.144806, 236.0], [485.1521, 214.0], [486.154907, 79.0], [503.15799, 74.0], [567.191101, 173.0], [585.206177, 72.0], [611.187622, 164.0], [629.196716, 286.0], [630.198181, 55.0], [647.19812, 92.0], [667.244629, 51.0], [711.233521, 599.0], [712.232422, 160.0], [729.246521, 310.0], [730.249329, 124.0], [811.287415, 887.0], [812.28949, 232.0], [813.288086, 68.0], [829.30011, 153.0], [830.301819, 67.0], [911.344177, 767.0], [912.345276, 334.0], [913.347473, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 135.0657 Da; putative annotation: N/A; putative formula: C4H5N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S1_W1:scan:1439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339954", "EXTRACTSCAN": "18415", "SCANS": "18415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0900-1920000000-7cca10092c1434168f43"}, "peaks": [[66.037003, 238.0], [117.056297, 316.0], [123.057503, 108.0], [127.089203, 330.0], [147.044098, 355.0], [164.070206, 999.0], [257.089111, 313.0], [257.167908, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 236.0888 Da; putative annotation: N/A; putative formula: C13H18P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:21_Lab_33_A15M_Neg_MS2_3_28_07_2021:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339955", "EXTRACTSCAN": "18416", "SCANS": "18416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3609000000-a8f65bff7db099bfa75e"}, "peaks": [[59.012501, 395.0], [71.014603, 232.0], [71.015503, 232.0], [73.029701, 395.0], [78.958199, 302.0], [85.027702, 302.0], [89.024597, 465.0], [89.026497, 232.0], [96.959801, 302.0], [101.022598, 232.0], [101.025703, 232.0], [103.039703, 232.0], [113.023598, 302.0], [127.037804, 232.0], [127.039001, 232.0], [127.041298, 302.0], [131.033203, 232.0], [143.033997, 163.0], [154.971695, 232.0], [161.043594, 465.0], [164.981995, 163.0], [171.070099, 163.0], [177.078506, 302.0], [191.1064, 232.0], [193.067993, 232.0], [193.070801, 302.0], [193.072296, 302.0], [193.075104, 232.0], [235.082397, 232.0], [279.087799, 163.0], [290.949707, 232.0], [317.052795, 232.0], [317.056396, 395.0], [339.119995, 395.0], [339.131287, 999.0], [339.135101, 767.0], [339.138794, 302.0], [339.146301, 232.0], [341.086487, 395.0], [341.096008, 163.0], [385.069, 302.0], [385.071014, 302.0], [385.072998, 302.0], [385.07901, 465.0], [385.084991, 534.0], [385.098999, 302.0], [385.103088, 232.0], [385.113098, 302.0], [385.115112, 302.0], [385.127106, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 110.037 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301356_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_2_Neg:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339956", "EXTRACTSCAN": "18417", "SCANS": "18417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9812000000-220d701307da19540ec6"}, "peaks": [[57.033699, 254.0], [59.012901, 432.0], [69.033699, 195.0], [71.012802, 326.0], [72.992203, 652.0], [73.028603, 411.0], [75.007698, 236.0], [79.956497, 286.0], [80.964203, 417.0], [81.0336, 162.0], [83.049202, 204.0], [85.028801, 424.0], [87.007797, 627.0], [87.044197, 218.0], [89.023499, 215.0], [95.049202, 214.0], [96.959198, 272.0], [97.028397, 240.0], [97.065002, 183.0], [99.007797, 169.0], [99.044296, 315.0], [101.023598, 276.0], [109.028297, 230.0], [109.065002, 308.0], [111.044098, 377.0], [111.080597, 181.0], [113.023499, 399.0], [113.059898, 199.0], [115.0392, 176.0], [123.044502, 217.0], [123.080902, 158.0], [125.059998, 280.0], [127.039497, 273.0], [129.018707, 192.0], [135.081299, 392.0], [137.060303, 283.0], [139.039597, 227.0], [141.055206, 186.0], [151.075897, 202.0], [153.055496, 326.0], [153.091003, 444.0], [179.070694, 301.0], [197.082199, 313.0], [215.083893, 263.0], [224.997101, 166.0], [241.071396, 217.0], [285.060486, 243.0], [303.069702, 706.0], [303.107086, 999.0], [303.145111, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 101.9954 Da; putative annotation: N/A; putative formula: C3H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:10266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339957", "EXTRACTSCAN": "18418", "SCANS": "18418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ke-0910000000-f1afd2087acf8f153b2b"}, "peaks": [[66.818199, 14.0], [71.067299, 14.0], [71.626297, 14.0], [79.102097, 15.0], [88.959999, 14.0], [89.0233, 48.0], [97.029404, 15.0], [115.054901, 20.0], [117.033401, 18.0], [119.049004, 19.0], [121.7827, 17.0], [123.727097, 15.0], [141.070099, 710.0], [143.0495, 31.0], [151.9142, 20.0], [169.048294, 19.0], [169.065094, 588.0], [185.060593, 17.0], [199.075897, 999.0], [207.939697, 60.0], [213.055405, 39.0], [243.067001, 108.0], [256.074799, 29.0], [271.06131, 66.0], [271.195404, 26.0], [271.229187, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 55.9984 Da; putative annotation: N/A; putative formula: CN2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K7_neg2_BR1:scan:529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339958", "EXTRACTSCAN": "18419", "SCANS": "18419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7i-3790000000-082da26277d760f43422"}, "peaks": [[57.030899, 22.0], [57.0341, 82.0], [59.013401, 13.0], [59.049801, 21.0], [71.013496, 32.0], [72.992699, 46.0], [73.029099, 22.0], [83.013496, 56.0], [85.029198, 74.0], [87.008499, 19.0], [96.921898, 93.0], [96.959702, 10.0], [99.001297, 13.0], [99.008499, 191.0], [100.987801, 25.0], [101.022903, 35.0], [103.038696, 70.0], [104.952499, 39.0], [111.007401, 149.0], [112.986801, 17.0], [115.002296, 74.0], [117.054298, 35.0], [129.009003, 12.0], [129.018005, 325.0], [142.997406, 43.0], [145.013199, 85.0], [157.0495, 21.0], [159.065201, 17.0], [161.044495, 37.0], [162.024704, 21.0], [163.032394, 53.0], [171.065002, 20.0], [173.008194, 40.0], [177.048294, 228.0], [185.045303, 15.0], [189.048401, 29.0], [195.022705, 11.0], [205.043503, 999.0], [206.046402, 12.0], [215.027802, 22.0], [232.999893, 15.0], [233.038498, 444.0], [233.083099, 21.0], [233.110001, 87.0], [233.154297, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 349.0434 Da; putative annotation: N/A; putative formula: C15H11NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B6:scan:2588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339959", "EXTRACTSCAN": "18420", "SCANS": "18420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016s-4936500000-5a412ac5f78774ab335e"}, "peaks": [[51.676899, 17.0], [51.679501, 43.0], [59.012299, 227.0], [61.9869, 22.0], [69.461601, 41.0], [71.012398, 183.0], [89.017303, 13.0], [89.022903, 424.0], [101.023003, 136.0], [113.023102, 118.0], [119.033699, 174.0], [125.0233, 64.0], [131.033493, 15.0], [143.0336, 74.0], [149.023697, 17.0], [149.044495, 17.0], [151.003403, 15.0], [151.038895, 18.0], [161.044205, 84.0], [167.034103, 148.0], [175.0392, 50.0], [179.055298, 798.0], [179.130096, 14.0], [180.059204, 69.0], [181.013306, 16.0], [197.044601, 40.0], [221.008194, 38.0], [223.024506, 42.0], [241.050705, 79.0], [256.074097, 160.0], [257.078094, 33.0], [270.089386, 45.0], [271.097595, 298.0], [272.100586, 105.0], [283.063995, 12.0], [301.109589, 84.0], [317.066101, 66.0], [327.051697, 80.0], [345.027588, 14.0], [345.061798, 850.0], [346.066803, 67.0], [375.072205, 168.0], [387.074097, 19.0], [447.095612, 36.0], [451.160614, 40.0], [465.104187, 999.0], [466.106506, 101.0], [527.175476, 18.0], [528.098877, 22.0], [528.177124, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 430.2561 Da; putative annotation: N/A; putative formula: C22H38O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339960", "EXTRACTSCAN": "18421", "SCANS": "18421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-5910100000-0f23cc4d853512a06ef7"}, "peaks": [[50.137299, 20.0], [53.2519, 14.0], [55.018101, 25.0], [57.033699, 59.0], [58.005199, 19.0], [59.0131, 932.0], [69.033798, 82.0], [71.013199, 336.0], [72.992401, 74.0], [73.028801, 436.0], [75.008003, 29.0], [81.033997, 38.0], [83.013298, 24.0], [83.049698, 32.0], [85.0289, 337.0], [86.000397, 153.0], [87.008202, 370.0], [87.044601, 148.0], [89.023903, 175.0], [99.008202, 30.0], [99.044899, 45.0], [101.024101, 199.0], [103.039703, 198.0], [109.029297, 35.0], [113.0242, 55.0], [113.0606, 324.0], [115.039803, 327.0], [119.034599, 66.0], [125.024101, 17.0], [127.039703, 134.0], [131.034698, 446.0], [131.070999, 42.0], [141.091904, 870.0], [143.034698, 563.0], [145.050507, 260.0], [159.102798, 44.0], [163.061096, 607.0], [163.075302, 15.0], [169.123306, 999.0], [205.071594, 796.0], [205.091797, 13.0], [247.082199, 162.0], [283.191895, 72.0], [291.108795, 31.0], [309.11731, 20.0], [423.186798, 202.0], [451.218109, 423.0], [451.283295, 14.0], [479.24939, 405.0], [593.317688, 117.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301359_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_1_Neg:scan:186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339961", "EXTRACTSCAN": "18422", "SCANS": "18422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9830000000-61793c3eb0d5fd334873"}, "peaks": [[57.033501, 142.0], [59.013, 388.0], [71.013, 218.0], [72.992203, 312.0], [73.028503, 337.0], [75.007698, 193.0], [83.012802, 176.0], [83.049103, 198.0], [85.028603, 367.0], [87.002098, 90.0], [87.007797, 999.0], [87.043999, 128.0], [89.023399, 195.0], [95.012703, 168.0], [95.049301, 88.0], [97.028397, 142.0], [99.007599, 184.0], [99.044098, 191.0], [101.023201, 240.0], [109.028603, 128.0], [111.008003, 244.0], [111.043701, 111.0], [113.023201, 157.0], [115.039001, 108.0], [117.033798, 90.0], [127.039597, 225.0], [127.057999, 96.0], [129.018799, 134.0], [139.039093, 95.0], [145.029205, 116.0], [145.039597, 195.0], [145.050003, 179.0], [145.064697, 189.0], [145.076599, 196.0], [146.060501, 129.0], [147.055893, 101.0], [161.023193, 130.0], [161.060303, 140.0], [171.028702, 122.0], [171.065796, 116.0], [189.0168, 102.0], [189.068893, 481.0], [189.092194, 174.0], [190.087296, 146.0], [214.913406, 94.0], [219.145493, 268.0], [233.046097, 170.0], [233.064697, 336.0], [233.096802, 298.0], [233.152893, 466.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 128.095 Da; putative annotation: N/A; putative formula: C6H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_GF_26:scan:6365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339962", "EXTRACTSCAN": "18423", "SCANS": "18423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0953000000-2f9981069b9426fa2ae8"}, "peaks": [[101.0233, 149.0], [112.984398, 12.0], [124.039101, 36.0], [126.055, 18.0], [145.069199, 10.0], [145.097107, 999.0], [146.100693, 28.0], [157.097397, 12.0], [187.108002, 57.0], [217.118607, 422.0], [218.121399, 15.0], [223.108398, 10.0], [229.118301, 37.0], [241.118301, 47.0], [247.129395, 39.0], [253.118607, 39.0], [259.129791, 24.0], [271.129608, 23.0], [289.140015, 109.0], [307.150391, 281.0], [308.153503, 16.0], [319.149994, 17.0], [379.1716, 170.0], [380.17569, 11.0], [469.202606, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 171.0945 Da; putative annotation: N/A; putative formula: C6H13N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:1489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339963", "EXTRACTSCAN": "18424", "SCANS": "18424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3940000000-2a076839e4996b2a26b1"}, "peaks": [[66.032898, 43.0], [66.033401, 141.0], [66.033897, 252.0], [66.034401, 341.0], [66.034897, 277.0], [66.0355, 165.0], [66.036003, 61.0], [66.036499, 17.0], [80.048897, 16.0], [80.049599, 34.0], [80.050301, 51.0], [80.050903, 48.0], [80.051598, 30.0], [80.052299, 12.0], [108.038696, 15.0], [108.039703, 17.0], [108.040802, 20.0], [108.041901, 84.0], [108.0429, 325.0], [108.043999, 656.0], [108.045097, 999.0], [108.046097, 959.0], [108.047203, 609.0], [108.048203, 286.0], [108.049301, 88.0], [108.0504, 35.0], [108.051399, 26.0], [108.052498, 13.0], [237.112, 16.0], [237.115494, 67.0], [237.119003, 151.0], [237.122406, 242.0], [237.1259, 258.0], [237.129395, 172.0], [237.132797, 89.0], [237.136307, 27.0], [279.121399, 20.0], [279.125793, 65.0], [279.130188, 113.0], [279.134613, 150.0], [279.139099, 120.0], [279.143494, 71.0], [279.147888, 26.0], [279.219086, 20.0], [279.223511, 67.0], [279.227905, 125.0], [279.2323, 178.0], [279.236786, 154.0], [279.241211, 93.0], [279.245605, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 194.0218 Da; putative annotation: N/A; putative formula: C10H4F2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_023:scan:1373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339964", "EXTRACTSCAN": "18425", "SCANS": "18425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-6900000000-e798916830e2bb450888"}, "peaks": [[57.034, 603.0], [59.013401, 870.0], [72.992699, 473.0], [73.029099, 556.0], [85.028999, 476.0], [87.008003, 411.0], [103.7761, 254.0], [109.065102, 269.0], [115.040497, 260.0], [121.066597, 404.0], [133.0681, 378.0], [133.101196, 278.0], [135.081299, 443.0], [137.060699, 342.0], [149.0952, 356.0], [151.077301, 351.0], [159.081894, 355.0], [177.093002, 999.0], [249.041794, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 120.0432 Da; putative annotation: N/A; putative formula: C5H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339965", "EXTRACTSCAN": "18426", "SCANS": "18426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-1920000000-3f89ec29674abc5870b8"}, "peaks": [[59.013599, 105.0], [71.013603, 22.0], [73.029297, 27.0], [83.013901, 13.0], [88.987801, 15.0], [89.0242, 38.0], [97.029602, 34.0], [101.024399, 164.0], [115.039703, 15.0], [119.034897, 999.0], [119.043999, 15.0], [143.034805, 18.0], [145.051193, 12.0], [161.045593, 95.0], [163.061707, 75.0], [205.071701, 303.0], [247.082001, 79.0], [325.116302, 49.0], [367.125092, 54.0], [409.135803, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 31.9898 Da; putative annotation: N/A; putative formula: O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060139:scan:1922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339966", "EXTRACTSCAN": "18427", "SCANS": "18427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-9f0b1c596d20617e5658"}, "peaks": [[121.021698, 13.0], [122.165703, 20.0], [123.134903, 86.0], [132.007294, 19.0], [145.072296, 16.0], [163.044403, 174.0], [164.137604, 24.0], [176.062805, 999.0], [177.095703, 33.0], [189.103195, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 176.0682 Da; putative annotation: N/A; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_B_sub_4_1:scan:2436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339967", "EXTRACTSCAN": "18428", "SCANS": "18428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4915000000-d6cc4a192569f7525c8b"}, "peaks": [[59.013802, 442.0], [71.013199, 153.0], [89.026703, 200.0], [101.0215, 61.0], [119.0411, 149.0], [128.036102, 69.0], [142.025696, 72.0], [144.958603, 73.0], [145.093307, 146.0], [149.047394, 111.0], [161.046494, 250.0], [187.110397, 41.0], [193.071701, 631.0], [194.0905, 84.0], [273.1185, 250.0], [273.131989, 75.0], [355.120911, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 312.1946 Da; putative annotation: N/A; putative formula: C18H32S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339968", "EXTRACTSCAN": "18429", "SCANS": "18429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9501200000-ea2c46de4451aa482c5a"}, "peaks": [[50.140099, 125.0], [59.012501, 604.0], [66.372902, 122.0], [71.012497, 345.0], [73.618698, 134.0], [75.007301, 339.0], [81.8125, 167.0], [85.028, 975.0], [89.023399, 174.0], [91.794502, 169.0], [95.012703, 193.0], [99.007401, 239.0], [103.001404, 189.0], [113.022903, 999.0], [117.017899, 340.0], [135.0439, 363.0], [135.272003, 153.0], [161.764099, 143.0], [296.164093, 206.0], [311.186005, 645.0], [487.218689, 862.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 423.2414 Da; putative annotation: N/A; putative formula: C19H33N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "602.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0061_MX746106_negBA_60-060:scan:668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339969", "EXTRACTSCAN": "18430", "SCANS": "18430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0000791000-de378b6fabe0a76d971b"}, "peaks": [[124.988197, 11.0], [292.1987, 34.0], [334.207611, 16.0], [334.225403, 31.0], [335.214386, 14.0], [401.229401, 12.0], [438.88739, 16.0], [440.247711, 999.0], [441.240112, 18.0], [441.259308, 62.0], [452.253204, 61.0], [482.254913, 172.0], [494.24411, 38.0], [512.26709, 992.0], [513.246582, 13.0], [513.269409, 46.0], [513.285706, 35.0], [514.296997, 17.0], [524.268188, 271.0], [525.240479, 18.0], [525.27771, 44.0], [536.277222, 13.0], [542.261292, 16.0], [542.282471, 74.0], [542.317383, 13.0], [548.23999, 18.0], [548.280518, 47.0], [554.265076, 27.0], [566.265503, 18.0], [584.278992, 28.0], [602.282471, 47.0], [602.311829, 115.0], [602.37439, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 123.0672 Da; putative annotation: N/A; putative formula: C7H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0069_MX746106_negBA_54-054:scan:610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339970", "EXTRACTSCAN": "18431", "SCANS": "18431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0900000000-8797bdc6643c3b9cdce5"}, "peaks": [[41.9967, 57.0], [101.065697, 32.0], [109.036499, 226.0], [127.046303, 486.0], [128.030807, 136.0], [145.057098, 999.0], [268.126495, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 136.0527 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339971", "EXTRACTSCAN": "18432", "SCANS": "18432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8921000000-936de9bad20df8b629a0"}, "peaks": [[57.033199, 119.0], [57.266102, 89.0], [59.012501, 632.0], [59.350101, 78.0], [67.147797, 85.0], [71.012398, 344.0], [72.991501, 117.0], [75.007301, 188.0], [79.822601, 75.0], [79.955803, 212.0], [81.268799, 116.0], [85.028, 495.0], [87.007401, 248.0], [89.022697, 256.0], [91.807297, 98.0], [99.007202, 203.0], [109.028297, 209.0], [113.023102, 318.0], [122.035896, 999.0], [131.240601, 90.0], [135.043793, 708.0], [137.059799, 524.0], [147.252396, 89.0], [163.076294, 123.0], [173.371201, 109.0], [174.030899, 91.0], [189.089798, 137.0], [218.253403, 95.0], [233.044601, 137.0], [233.0811, 860.0], [313.037811, 293.0], [313.47821, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 333.0201 Da; putative annotation: N/A; putative formula: C8H17NO7P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:2783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339972", "EXTRACTSCAN": "18433", "SCANS": "18433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-9448710000-6e3305cbb28abae34a39"}, "peaks": [[78.943901, 18.0], [78.957497, 999.0], [96.968002, 117.0], [96.974503, 10.0], [120.9683, 16.0], [134.045395, 241.0], [138.9785, 41.0], [150.978104, 25.0], [158.923904, 14.0], [174.978699, 27.0], [180.905701, 66.0], [190.970993, 15.0], [192.989197, 73.0], [198.915894, 68.0], [200.934296, 20.0], [210.999405, 231.0], [235.992905, 11.0], [240.926498, 107.0], [272.955597, 15.0], [282.938385, 17.0], [294.936615, 145.0], [312.947815, 538.0], [328.043396, 55.0], [346.053589, 246.0], [354.956604, 29.0], [368.035095, 91.0], [388.06369, 65.0], [408.009613, 12.0], [429.990387, 218.0], [448.001007, 498.0], [449.002594, 15.0], [472.003693, 48.0], [490.011505, 222.0], [502.013, 23.0], [562.031921, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 78.0294 Da; putative annotation: N/A; putative formula: C3H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:3052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339973", "EXTRACTSCAN": "18434", "SCANS": "18434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-9720000000-75d487a6b18fb7bddbdb"}, "peaks": [[59.014, 600.0], [71.014503, 269.0], [88.040001, 999.0], [89.024803, 737.0], [101.0242, 107.0], [119.037498, 232.0], [130.056503, 648.0], [159.078796, 358.0], [163.061096, 272.0], [181.074905, 382.0], [197.109695, 299.0], [241.091599, 331.0], [241.101395, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 328.1283 Da; putative annotation: N/A; putative formula: C15H16N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339974", "EXTRACTSCAN": "18435", "SCANS": "18435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-0901000000-1ff2af9b5729f7e39e4e"}, "peaks": [[61.020401, 28.0], [65.002701, 47.0], [71.135201, 26.0], [81.034401, 26.0], [83.013496, 79.0], [86.607002, 26.0], [93.0345, 35.0], [103.347801, 29.0], [107.013702, 209.0], [109.029602, 157.0], [109.380798, 27.0], [121.029297, 59.0], [125.0243, 574.0], [131.014099, 40.0], [131.774399, 25.0], [137.023895, 152.0], [138.335495, 31.0], [139.040207, 80.0], [146.068802, 29.0], [147.008896, 130.0], [151.003601, 647.0], [153.019196, 386.0], [161.024597, 43.0], [163.003204, 33.0], [165.019302, 98.0], [167.034607, 60.0], [167.3349, 33.0], [175.003403, 357.0], [177.018402, 42.0], [178.998093, 177.0], [179.056305, 43.0], [181.014206, 146.0], [191.034805, 100.0], [193.014099, 999.0], [195.509506, 34.0], [215.0354, 61.0], [229.013, 38.0], [243.027496, 50.0], [261.311798, 31.0], [283.024109, 31.0], [287.017395, 31.0], [301.034698, 204.0], [317.025299, 40.0], [319.04599, 559.0], [341.049896, 198.0], [343.064514, 39.0], [415.395813, 30.0], [463.088501, 247.0], [481.092285, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 162.0163 Da; putative annotation: N/A; putative formula: C5H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_A6:scan:817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339975", "EXTRACTSCAN": "18436", "SCANS": "18436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-3905000000-aa96733256439af6daa2"}, "peaks": [[50.3041, 42.0], [58.109798, 49.0], [59.0131, 232.0], [65.941902, 63.0], [69.301697, 51.0], [71.013603, 55.0], [82.899101, 68.0], [89.024101, 307.0], [100.580704, 59.0], [101.024399, 112.0], [109.049698, 64.0], [113.024597, 97.0], [121.066498, 81.0], [165.055801, 999.0], [183.030502, 312.0], [197.046005, 391.0], [312.101013, 219.0], [327.070007, 139.0], [327.125305, 331.0], [340.197906, 66.0], [341.088287, 590.0], [400.532806, 73.0], [507.152405, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 221.7925 Da; putative annotation: N/A; putative formula: H-2S7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.849000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:3577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339976", "EXTRACTSCAN": "18437", "SCANS": "18437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9700000000-cd46b609cdb6fd73cb04"}, "peaks": [[44.997002, 238.0], [45.991299, 41.0], [47.009998, 41.0], [57.032398, 48.0], [59.012798, 497.0], [59.5354, 41.0], [60.02, 48.0], [61.0149, 41.0], [61.985802, 342.0], [62.986801, 41.0], [71.011398, 238.0], [72.014503, 41.0], [73.0149, 95.0], [74.034401, 41.0], [75.004997, 41.0], [79.014099, 41.0], [84.048798, 41.0], [85.028198, 552.0], [87.004204, 190.0], [88.005898, 41.0], [88.756401, 41.0], [89.022697, 999.0], [90.030701, 48.0], [91.0336, 95.0], [99.007599, 48.0], [101.017403, 190.0], [103.030296, 48.0], [107.0298, 48.0], [113.020103, 755.0], [114.027901, 238.0], [115.028, 352.0], [119.037102, 95.0], [120.040398, 95.0], [121.040298, 95.0], [125.023003, 95.0], [131.0383, 143.0], [143.035294, 48.0], [145.035706, 48.0], [149.047195, 48.0], [151.040604, 48.0], [159.021103, 95.0], [161.044296, 333.0], [163.047897, 41.0], [179.060394, 143.0], [180.056595, 48.0], [181.061295, 143.0], [190.048706, 41.0], [197.042007, 41.0], [215.025696, 41.0], [224.026794, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 628.1875 Da; putative annotation: N/A; putative formula: C46H30O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339977", "EXTRACTSCAN": "18438", "SCANS": "18438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9110002400-6c7c48d11e3f182adbd0"}, "peaks": [[59.012501, 486.0], [59.316399, 125.0], [70.049698, 486.0], [71.012497, 868.0], [71.794899, 125.0], [73.028397, 131.0], [76.893402, 126.0], [85.028, 254.0], [96.7798, 145.0], [106.364304, 124.0], [113.023003, 345.0], [168.507507, 128.0], [241.076996, 131.0], [260.317505, 132.0], [283.075409, 117.0], [631.550476, 165.0], [645.19342, 218.0], [660.468384, 146.0], [699.206726, 152.0], [717.210815, 511.0], [777.235229, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 214.1 Da; putative annotation: N/A; putative formula: C7H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N9_neg_1:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339978", "EXTRACTSCAN": "18439", "SCANS": "18439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9800100000-b1920cc9679204ea3ceb"}, "peaks": [[57.033401, 377.0], [59.012798, 999.0], [69.033501, 274.0], [71.012604, 361.0], [71.049202, 194.0], [72.991997, 518.0], [73.028297, 380.0], [78.917702, 328.0], [79.956497, 239.0], [80.964104, 516.0], [83.049103, 282.0], [85.028503, 652.0], [87.007896, 690.0], [87.044098, 252.0], [95.049202, 236.0], [96.958801, 226.0], [97.028503, 318.0], [97.064598, 232.0], [99.044197, 425.0], [101.023201, 240.0], [109.028297, 212.0], [109.065002, 318.0], [111.044098, 466.0], [113.023399, 329.0], [113.059998, 238.0], [115.039101, 227.0], [115.920799, 208.0], [116.927597, 358.0], [121.065102, 221.0], [123.044403, 369.0], [125.059998, 314.0], [135.080597, 227.0], [137.059799, 522.0], [139.039505, 296.0], [147.081207, 230.0], [149.060394, 263.0], [149.096405, 220.0], [151.075104, 314.0], [153.054703, 248.0], [163.075699, 216.0], [167.071396, 202.0], [177.090805, 190.0], [191.070206, 204.0], [191.107803, 221.0], [205.086395, 245.0], [213.963303, 318.0], [231.102097, 238.0], [327.15979, 200.0], [345.174011, 192.0], [451.15451, 925.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 118.0151 Da; putative annotation: N/A; putative formula: H3N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S3_W1:scan:395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339979", "EXTRACTSCAN": "18440", "SCANS": "18440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-2940000000-3cf92456a69dd3f240cb"}, "peaks": [[61.989601, 210.0], [77.040298, 94.0], [80.9683, 240.0], [81.035797, 48.0], [83.051399, 49.0], [95.047897, 52.0], [109.067703, 167.0], [111.007202, 253.0], [121.0308, 999.0], [123.047699, 178.0], [137.0224, 63.0], [137.062607, 313.0], [139.039093, 126.0], [155.033203, 100.0], [155.043701, 200.0], [181.051697, 287.0], [195.026398, 75.0], [237.0047, 247.0], [255.048492, 341.0], [255.084396, 171.0], [255.236496, 597.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 962.5089 Da; putative annotation: N/A; putative formula: C53H70N8O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1123.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ140_neg_1:scan:3968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339980", "EXTRACTSCAN": "18441", "SCANS": "18441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000010-d0c78f92d90d31819668"}, "peaks": [[83.012703, 61.0], [85.028503, 172.0], [87.007896, 46.0], [88.6371, 12.0], [89.013802, 14.0], [89.023399, 433.0], [91.449097, 13.0], [95.0131, 98.0], [97.028397, 39.0], [97.053299, 18.0], [99.008202, 30.0], [101.023399, 476.0], [101.031097, 16.0], [104.994102, 14.0], [113.023399, 667.0], [113.032402, 29.0], [119.034203, 48.0], [124.0158, 115.0], [125.023598, 108.0], [131.034103, 70.0], [142.026703, 32.0], [143.034393, 88.0], [149.0448, 84.0], [161.032898, 13.0], [161.044907, 999.0], [179.055801, 43.0], [217.072098, 19.0], [225.725906, 19.0], [287.078003, 28.0], [323.097595, 69.0], [513.358398, 26.0], [525.359375, 34.0], [649.460571, 13.0], [711.437378, 84.0], [723.430725, 33.0], [855.47168, 119.0], [873.48761, 306.0], [915.499573, 66.0], [936.185486, 14.0], [1017.52832, 74.0], [1035.543457, 101.0], [1070.547119, 13.0], [1077.546753, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 816.487 Da; putative annotation: N/A; putative formula: C42H72O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339981", "EXTRACTSCAN": "18442", "SCANS": "18442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-4901000400-11e91d4fe48f852a407e"}, "peaks": [[71.012802, 418.0], [75.878502, 64.0], [85.028397, 104.0], [89.023499, 445.0], [101.023399, 530.0], [102.994698, 60.0], [113.023499, 394.0], [117.898804, 51.0], [119.034401, 117.0], [125.0233, 76.0], [143.034302, 125.0], [150.481903, 56.0], [161.044098, 347.0], [167.653503, 66.0], [179.055801, 104.0], [219.3508, 69.0], [299.929504, 72.0], [303.12851, 120.0], [303.169495, 195.0], [769.474609, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 816.444 Da; putative annotation: N/A; putative formula: C46H68N6O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339982", "EXTRACTSCAN": "18443", "SCANS": "18443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i70-6900100400-d6470cf0a15bae558b82"}, "peaks": [[69.280098, 111.0], [71.012703, 730.0], [73.028801, 145.0], [85.028503, 137.0], [89.023399, 740.0], [101.0233, 700.0], [113.023499, 462.0], [119.024002, 113.0], [119.033401, 190.0], [126.9039, 146.0], [133.813293, 114.0], [151.985703, 106.0], [161.044693, 470.0], [179.055496, 241.0], [303.140503, 204.0], [442.903412, 174.0], [451.838287, 113.0], [553.74823, 135.0], [769.478271, 999.0], [780.834473, 124.0], [785.956116, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 561.5126 Da; putative annotation: N/A; putative formula: C36H67NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.569000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096850_n:scan:3028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339983", "EXTRACTSCAN": "18444", "SCANS": "18444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9401010000-ad5d53bd9802fce5ab6c"}, "peaks": [[59.012299, 778.0], [67.583702, 175.0], [71.012299, 439.0], [77.280602, 250.0], [89.022903, 999.0], [101.022903, 582.0], [119.033699, 427.0], [150.819901, 215.0], [246.522507, 207.0], [311.401611, 227.0], [324.291412, 298.0], [495.186798, 247.0], [560.501221, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 288.1368 Da; putative annotation: N/A; putative formula: C10H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301368_JF_TREC_SW_SPE_DOM_RSC_LSI_01_PPL_2_Neg:scan:1653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339984", "EXTRACTSCAN": "18445", "SCANS": "18445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05v0-9621200000-71e3a78f631f96aa01ad"}, "peaks": [[57.0336, 540.0], [59.012901, 857.0], [69.033699, 217.0], [71.013, 288.0], [71.049301, 203.0], [72.992302, 510.0], [73.028603, 480.0], [79.956596, 328.0], [80.964302, 427.0], [83.049202, 318.0], [85.028503, 384.0], [87.008003, 517.0], [95.049301, 221.0], [96.959, 284.0], [97.028603, 247.0], [97.065002, 268.0], [99.044197, 379.0], [101.0233, 212.0], [109.028503, 205.0], [109.065002, 242.0], [111.044296, 317.0], [113.023499, 308.0], [115.038902, 205.0], [116.927498, 468.0], [123.044601, 255.0], [123.080597, 218.0], [125.023697, 228.0], [125.059998, 291.0], [126.904701, 258.0], [135.081299, 273.0], [137.060104, 201.0], [139.075897, 239.0], [149.060699, 227.0], [149.096893, 256.0], [151.076004, 244.0], [165.055405, 200.0], [215.1073, 214.0], [217.123596, 235.0], [218.852997, 424.0], [287.129486, 205.0], [287.165314, 199.0], [287.202301, 205.0], [331.19281, 258.0], [349.164886, 248.0], [375.183502, 312.0], [393.195312, 254.0], [419.170898, 349.0], [437.187714, 523.0], [463.161804, 259.0], [481.172913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Ala (delta mass: 115.0262 Da; putative annotation: N/A; putative formula: C4H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_1:scan:5744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339985", "EXTRACTSCAN": "18446", "SCANS": "18446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-1efd2e30a91832a5fea1"}, "peaks": [[82.028801, 11.0], [87.055397, 12.0], [88.0392, 73.0], [96.008003, 26.0], [113.034599, 19.0], [114.018501, 13.0], [127.050102, 22.0], [128.034195, 147.0], [138.055099, 12.0], [146.044601, 21.0], [155.081497, 180.0], [181.060898, 13.0], [182.045105, 10.0], [199.027893, 11.0], [199.071503, 999.0], [199.126297, 13.0], [200.055206, 21.0], [200.074707, 44.0], [207.040298, 34.0], [224.066696, 66.0], [225.050598, 12.0], [235.071899, 18.0], [245.076797, 10.0], [252.098297, 21.0], [254.096893, 12.0], [279.061615, 77.0], [296.088196, 97.0], [297.070099, 42.0], [314.098785, 135.0], [332.10849, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 176.0694 Da; putative annotation: N/A; putative formula: C8H16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:6351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339986", "EXTRACTSCAN": "18447", "SCANS": "18447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmr-7898310000-39a95f2dd50c0f6d6d89"}, "peaks": [[59.010101, 656.0], [60.016201, 281.0], [61.9897, 343.0], [69.509102, 281.0], [71.008698, 343.0], [78.956398, 281.0], [85.025497, 281.0], [87.0028, 281.0], [89.024002, 656.0], [89.141998, 281.0], [113.018997, 656.0], [119.031403, 656.0], [141.003098, 343.0], [146.960693, 281.0], [149.048294, 343.0], [166.999603, 343.0], [179.056595, 656.0], [184.974106, 343.0], [191.055695, 343.0], [193.071594, 343.0], [221.054794, 343.0], [246.090195, 281.0], [251.075699, 281.0], [254.951996, 281.0], [255.068695, 281.0], [258.934906, 343.0], [263.060394, 343.0], [265.147888, 281.0], [270.950806, 343.0], [272.957886, 281.0], [273.445801, 281.0], [274.129395, 281.0], [275.751404, 281.0], [276.94519, 343.0], [281.093292, 343.0], [316.037689, 343.0], [318.879791, 343.0], [336.893097, 343.0], [337.112396, 656.0], [340.869507, 343.0], [341.105713, 343.0], [352.959991, 999.0], [358.947113, 343.0], [378.880188, 343.0], [396.816986, 343.0], [454.083191, 656.0], [457.269196, 343.0], [480.822998, 343.0], [499.255493, 343.0], [517.1875, 656.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 468.3332 Da; putative annotation: N/A; putative formula: C25H40N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3D_neg:scan:3745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339987", "EXTRACTSCAN": "18448", "SCANS": "18448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0901000000-76218255901915b2bc9a"}, "peaks": [[57.0336, 10.0], [68.994698, 48.0], [112.984596, 65.0], [117.033798, 22.0], [119.0494, 15.0], [134.036407, 625.0], [135.039703, 52.0], [149.059998, 61.0], [163.039597, 15.0], [177.054199, 16.0], [193.050095, 999.0], [194.053604, 123.0], [218.663193, 18.0], [283.171814, 11.0], [285.187408, 12.0], [313.182007, 23.0], [315.160187, 16.0], [315.197388, 27.0], [329.17569, 86.0], [330.179901, 20.0], [331.191803, 84.0], [332.197113, 13.0], [333.20639, 26.0], [345.172607, 17.0], [347.186401, 23.0], [349.203186, 13.0], [407.297089, 12.0], [409.311615, 27.0], [410.316193, 12.0], [423.329498, 12.0], [661.374329, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabigerol (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_A5_149:scan:2726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339988", "EXTRACTSCAN": "18449", "SCANS": "18449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0109000000-75996c1e2dcbf22ffb8b"}, "peaks": [[84.972, 20.0], [136.052795, 62.0], [149.061005, 17.0], [177.129105, 15.0], [191.107895, 85.0], [192.115601, 35.0], [193.123398, 22.0], [315.233093, 999.0], [331.268585, 12.0], [336.261414, 19.0], [338.257996, 14.0], [358.262695, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norphenylephrine (delta mass: 44.973 Da; putative annotation: N/A; putative formula: NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:2567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339989", "EXTRACTSCAN": "18450", "SCANS": "18450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i6-8900000000-f6324620016117fb0a05"}, "peaks": [[36.967999, 285.0], [40.015701, 285.0], [41.996399, 285.0], [42.996899, 285.0], [44.9944, 333.0], [58.031799, 285.0], [59.012299, 999.0], [61.9832, 333.0], [64.998703, 285.0], [67.016197, 285.0], [70.028, 285.0], [72.993103, 285.0], [76.964798, 333.0], [78.0065, 666.0], [80.026497, 285.0], [80.963402, 333.0], [85.462898, 285.0], [87.008102, 285.0], [89.001503, 333.0], [93.034401, 666.0], [94.022499, 285.0], [94.9748, 666.0], [96.947601, 333.0], [106.000298, 285.0], [108.018204, 333.0], [109.021103, 333.0], [111.042198, 333.0], [118.993301, 285.0], [121.025497, 999.0], [121.973602, 285.0], [123.007896, 666.0], [123.441704, 285.0], [130.590698, 285.0], [130.995804, 333.0], [133.028702, 285.0], [136.132904, 285.0], [136.735397, 285.0], [137.023193, 285.0], [137.904694, 285.0], [138.028503, 285.0], [153.050507, 285.0], [160.981705, 285.0], [161.876297, 285.0], [166.990707, 666.0], [169.049194, 285.0], [180.011597, 285.0], [182.010193, 333.0], [197.076096, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 612.5585 Da; putative annotation: N/A; putative formula: C40H72N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:9219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339990", "EXTRACTSCAN": "18451", "SCANS": "18451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9220000100-133d7ce3dbe6cb1d4631"}, "peaks": [[59.165901, 100.0], [60.880901, 126.0], [61.860401, 101.0], [72.823799, 102.0], [78.957901, 784.0], [92.217499, 999.0], [92.223801, 256.0], [96.968201, 195.0], [120.859596, 119.0], [145.048706, 114.0], [163.854294, 138.0], [171.717102, 119.0], [174.627899, 123.0], [210.999207, 342.0], [226.783707, 126.0], [248.263397, 125.0], [358.321686, 131.0], [371.374115, 136.0], [469.473999, 137.0], [639.150024, 130.0], [709.528503, 234.0], [751.528625, 167.0], [841.568115, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 200.157 Da; putative annotation: N/A; putative formula: C15H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_065:scan:3587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339991", "EXTRACTSCAN": "18452", "SCANS": "18452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9621000000-194dc120c7d26dab5a9a"}, "peaks": [[55.017799, 374.0], [56.3479, 166.0], [57.033401, 662.0], [57.038799, 145.0], [59.0126, 999.0], [71.012604, 281.0], [71.0494, 216.0], [72.991798, 291.0], [73.028297, 517.0], [83.048401, 307.0], [85.028, 308.0], [87.007401, 487.0], [87.043098, 180.0], [96.958702, 163.0], [97.028397, 307.0], [97.0644, 260.0], [99.044601, 159.0], [101.021202, 157.0], [109.0634, 279.0], [111.043297, 214.0], [111.080101, 196.0], [113.021896, 199.0], [123.079697, 295.0], [125.059303, 236.0], [125.1679, 168.0], [126.9021, 158.0], [135.080093, 348.0], [137.096695, 200.0], [139.074097, 313.0], [149.095093, 264.0], [153.091095, 227.0], [163.107803, 210.0], [165.087204, 174.0], [175.109299, 174.0], [177.090805, 177.0], [189.126495, 247.0], [201.125595, 222.0], [203.102798, 195.0], [217.158401, 258.0], [243.176407, 242.0], [261.185089, 380.0], [287.204498, 315.0], [331.194611, 239.0], [349.179688, 320.0], [393.181702, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 256.2404 Da; putative annotation: N/A; putative formula: C16H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:7197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339992", "EXTRACTSCAN": "18453", "SCANS": "18453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1390000000-6753574716695c8985de"}, "peaks": [[57.033298, 31.0], [59.012501, 111.0], [69.032997, 13.0], [70.0103, 29.0], [97.028099, 117.0], [134.035706, 18.0], [146.035599, 13.0], [161.022797, 12.0], [162.031006, 252.0], [163.038803, 18.0], [173.022797, 19.0], [174.031006, 69.0], [177.054703, 118.0], [185.059402, 26.0], [186.0672, 24.0], [189.054504, 75.0], [214.062698, 140.0], [215.070999, 11.0], [216.042007, 12.0], [229.086395, 188.0], [247.097198, 239.0], [255.232605, 125.0], [273.076904, 61.0], [291.087494, 999.0], [411.20929, 11.0], [485.326996, 15.0], [547.327209, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 197.0457 Da; putative annotation: N/A; putative formula: C5H12NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339993", "EXTRACTSCAN": "18454", "SCANS": "18454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-5910000000-2e82d9e7c8a2744257f9"}, "peaks": [[57.0331, 81.0], [59.012501, 378.0], [67.017403, 163.0], [67.606499, 51.0], [71.012398, 452.0], [72.9916, 144.0], [75.007797, 48.0], [84.043999, 53.0], [84.645897, 53.0], [85.028099, 563.0], [85.517303, 46.0], [87.007401, 106.0], [91.792603, 69.0], [95.012497, 106.0], [99.007004, 65.0], [102.054703, 389.0], [103.002098, 68.0], [109.320801, 60.0], [112.015297, 67.0], [113.023003, 546.0], [129.057404, 397.0], [130.065201, 370.0], [133.012802, 78.0], [154.995193, 93.0], [161.047104, 230.0], [168.101593, 67.0], [170.081406, 166.0], [175.0242, 63.0], [179.564606, 62.0], [196.037292, 999.0], [223.599594, 65.0], [283.062805, 54.0], [287.039612, 62.0], [292.119812, 447.0], [305.285095, 55.0], [372.071289, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 302.1394 Da; putative annotation: N/A; putative formula: C13H23N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339994", "EXTRACTSCAN": "18455", "SCANS": "18455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-2944800000-69271fa1ed48d3bc0818"}, "peaks": [[59.014599, 107.0], [83.0131, 127.0], [101.024597, 256.0], [101.063599, 186.0], [113.025902, 148.0], [119.031097, 51.0], [131.039093, 53.0], [163.053299, 355.0], [221.068298, 69.0], [231.054199, 211.0], [249.062698, 219.0], [302.103088, 161.0], [303.089691, 161.0], [303.10199, 81.0], [315.200409, 82.0], [465.237793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 102.0319 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339995", "EXTRACTSCAN": "18456", "SCANS": "18456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-9220000000-7aaa774ff537ea6d5049"}, "peaks": [[51.909199, 57.0], [55.018002, 75.0], [57.0336, 94.0], [59.012798, 200.0], [59.1236, 58.0], [62.8456, 53.0], [69.033203, 91.0], [70.525902, 60.0], [71.012604, 187.0], [72.991997, 148.0], [73.028397, 273.0], [75.007896, 473.0], [78.958, 63.0], [81.033401, 173.0], [83.012604, 114.0], [84.0205, 131.0], [85.028198, 379.0], [86.023697, 68.0], [87.007797, 999.0], [92.927002, 403.0], [94.924004, 399.0], [97.028503, 289.0], [99.0075, 100.0], [99.044098, 245.0], [101.023201, 287.0], [109.028397, 134.0], [111.007599, 232.0], [112.167503, 64.0], [115.0028, 100.0], [122.070702, 78.0], [123.044098, 75.0], [125.023598, 142.0], [128.033905, 102.0], [129.018494, 200.0], [131.012802, 78.0], [175.061005, 68.0], [187.938004, 60.0], [200.149704, 60.0], [221.067001, 63.0], [225.672195, 139.0], [235.000397, 77.0], [247.081497, 107.0], [278.994812, 143.0], [279.071594, 150.0], [279.107697, 537.0], [279.140503, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 954.3006 Da; putative annotation: N/A; putative formula: C43H54O24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1147.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339996", "EXTRACTSCAN": "18457", "SCANS": "18457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0900000000-687fb0fa24d0bf4d2ac1"}, "peaks": [[133.028198, 49.0], [134.036102, 28.0], [135.0439, 375.0], [137.023102, 30.0], [161.023193, 102.0], [177.018204, 13.0], [178.026306, 14.0], [179.033905, 532.0], [180.037506, 16.0], [193.049698, 999.0], [194.052994, 32.0], [339.05069, 25.0], [373.092499, 96.0], [533.108887, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 438.1391 Da; putative annotation: N/A; putative formula: C20H29N2O3P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:1754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339997", "EXTRACTSCAN": "18458", "SCANS": "18458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9200000000-718b0dd32d953e72e525"}, "peaks": [[59.0126, 999.0], [59.3787, 182.0], [60.614799, 190.0], [65.437103, 170.0], [68.730202, 189.0], [69.460197, 275.0], [69.464203, 884.0], [71.012497, 514.0], [72.660004, 186.0], [73.027901, 254.0], [73.716499, 166.0], [83.0121, 276.0], [96.780701, 345.0], [97.028297, 297.0], [101.023201, 340.0], [131.033203, 306.0], [161.044205, 257.0], [191.055496, 334.0], [275.077789, 426.0], [365.108887, 538.0], [444.850494, 192.0], [490.818909, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 242.1518 Da; putative annotation: N/A; putative formula: C13H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run320:scan:1920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339998", "EXTRACTSCAN": "18459", "SCANS": "18459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-2697040000-660d0944eefa617ab5b9"}, "peaks": [[83.013802, 31.0], [85.029503, 43.0], [87.008797, 149.0], [89.024399, 167.0], [95.014099, 16.0], [99.009003, 12.0], [101.024399, 137.0], [113.024498, 143.0], [119.035103, 74.0], [129.019394, 12.0], [131.035095, 16.0], [139.076294, 12.0], [141.019302, 14.0], [143.035095, 32.0], [151.003799, 13.0], [161.024307, 11.0], [161.045593, 36.0], [173.494797, 17.0], [173.502594, 22.0], [173.509003, 12.0], [179.056198, 78.0], [179.144302, 15.0], [183.139099, 182.0], [191.144104, 32.0], [193.159698, 15.0], [195.139099, 202.0], [197.154694, 45.0], [202.078796, 275.0], [202.096405, 26.0], [202.100906, 28.0], [207.139206, 18.0], [209.1548, 53.0], [213.149597, 999.0], [213.161804, 12.0], [227.165298, 89.0], [237.149597, 43.0], [249.149506, 15.0], [255.160294, 64.0], [267.160004, 22.0], [315.181091, 16.0], [323.098389, 174.0], [341.108887, 715.0], [357.264191, 31.0], [373.260193, 17.0], [375.202393, 29.0], [375.275085, 378.0], [507.203491, 26.0], [519.202209, 62.0], [537.255005, 746.0], [583.108521, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 346.2286 Da; putative annotation: N/A; putative formula: C19H31N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301339_JF_TARA_TREC_SPE_DOM_009_Z00_PPL_1_Neg:scan:3645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017339999", "EXTRACTSCAN": "18460", "SCANS": "18460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1109000000-bd1637d11f89845fa165"}, "peaks": [[57.831402, 10.0], [59.013, 11.0], [78.9179, 40.0], [79.956398, 16.0], [80.915802, 38.0], [80.964401, 25.0], [96.959198, 21.0], [116.927399, 12.0], [123.278702, 11.0], [126.904198, 40.0], [171.102402, 10.0], [183.011505, 51.0], [220.985901, 12.0], [225.134094, 19.0], [325.111786, 37.0], [325.184601, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 416.1695 Da; putative annotation: N/A; putative formula: C30H25P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098424_n:scan:985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340000", "EXTRACTSCAN": "18461", "SCANS": "18461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-120167b1b886229a7dfa"}, "peaks": [[59.012299, 47.0], [71.012299, 41.0], [72.991501, 12.0], [75.0075, 14.0], [85.028503, 11.0], [87.007401, 14.0], [89.023003, 26.0], [96.968102, 47.0], [101.023003, 15.0], [111.007698, 13.0], [121.028198, 60.0], [123.007698, 13.0], [134.036301, 79.0], [137.022705, 31.0], [138.031204, 22.0], [139.0392, 16.0], [139.478302, 10.0], [149.059692, 543.0], [153.054596, 199.0], [160.922104, 13.0], [165.054703, 15.0], [171.065796, 36.0], [175.096497, 16.0], [180.042007, 21.0], [181.013504, 36.0], [182.021194, 76.0], [183.029099, 32.0], [187.096695, 13.0], [189.076706, 13.0], [195.065704, 40.0], [196.037704, 13.0], [197.044907, 999.0], [211.061096, 21.0], [225.039398, 23.0], [226.653793, 13.0], [239.055893, 47.0], [251.128998, 15.0], [252.132401, 17.0], [281.067413, 15.0], [311.827087, 12.0], [341.089111, 31.0], [415.125, 85.0], [450.268188, 12.0], [613.214783, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 143.0833 Da; putative annotation: N/A; putative formula: C9H9N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:1634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340001", "EXTRACTSCAN": "18462", "SCANS": "18462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2692000000-9469abd603ecef9cfaf9"}, "peaks": [[71.005898, 19.0], [71.013702, 88.0], [73.029297, 39.0], [75.973297, 19.0], [85.029297, 127.0], [89.0243, 76.0], [93.0345, 30.0], [99.008698, 18.0], [101.024399, 76.0], [107.050201, 42.0], [111.009003, 33.0], [113.0242, 57.0], [119.035202, 25.0], [129.019806, 26.0], [135.045105, 126.0], [137.024597, 35.0], [155.107803, 37.0], [159.029907, 58.0], [161.045593, 111.0], [165.055603, 41.0], [169.057999, 20.0], [173.496796, 112.0], [182.022293, 29.0], [183.102493, 50.0], [197.045303, 52.0], [202.0504, 85.0], [202.078796, 999.0], [202.096497, 53.0], [202.101196, 103.0], [207.747192, 24.0], [287.104492, 21.0], [317.161011, 58.0], [327.202087, 23.0], [363.110199, 63.0], [363.166687, 92.0], [363.239502, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 124.0171 Da; putative annotation: Massbank:BML00089 Kojic acid; putative formula: C6H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340002", "EXTRACTSCAN": "18463", "SCANS": "18463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-4900000000-161fffb63e29a30b099d"}, "peaks": [[71.012299, 153.0], [71.048599, 26.0], [72.991699, 13.0], [73.028, 35.0], [75.007401, 10.0], [77.681602, 11.0], [83.012299, 26.0], [85.028, 141.0], [86.139702, 12.0], [87.007301, 194.0], [87.629501, 11.0], [89.022903, 264.0], [95.012398, 107.0], [97.028, 87.0], [99.007202, 123.0], [99.043701, 109.0], [101.022903, 101.0], [109.459396, 12.0], [111.007401, 77.0], [113.023003, 343.0], [115.038399, 18.0], [119.033401, 88.0], [123.007401, 30.0], [125.022903, 36.0], [128.033997, 23.0], [129.017807, 59.0], [130.085999, 21.0], [139.192505, 11.0], [141.018097, 999.0], [143.033798, 42.0], [159.028702, 206.0], [161.044296, 405.0], [179.055206, 209.0], [321.082703, 16.0], [323.099487, 34.0], [339.094208, 25.0], [341.110107, 57.0], [356.317902, 15.0], [388.580994, 17.0], [453.315704, 14.0], [459.826202, 13.0], [483.13501, 51.0], [570.155273, 13.0], [614.708618, 14.0], [616.652893, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 235.0693 Da; putative annotation: N/A; putative formula: C8H13NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SecondTrimesterSerum:scan:889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340003", "EXTRACTSCAN": "18464", "SCANS": "18464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910300000-95a9ea476625a9cee921"}, "peaks": [[51.437302, 34.0], [54.4002, 40.0], [59.013599, 42.0], [59.621899, 38.0], [66.275101, 38.0], [68.420097, 44.0], [71.013702, 202.0], [72.008301, 44.0], [72.992996, 62.0], [73.029297, 59.0], [77.657799, 44.0], [81.389, 42.0], [83.013397, 45.0], [89.0243, 452.0], [90.019302, 75.0], [90.806396, 40.0], [97.029297, 94.0], [99.956902, 53.0], [101.024498, 407.0], [106.138901, 43.0], [110.770897, 54.0], [113.0243, 86.0], [115.6894, 40.0], [118.767601, 45.0], [119.035004, 138.0], [131.034607, 52.0], [132.030106, 143.0], [143.035004, 161.0], [158.020401, 49.0], [161.045502, 451.0], [179.056198, 707.0], [186.081207, 46.0], [189.9888, 147.0], [197.0186, 98.0], [221.066406, 105.0], [234.061203, 224.0], [248.574707, 66.0], [252.072205, 85.0], [293.20871, 44.0], [414.125793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 18.0097 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_16:scan:6224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340004", "EXTRACTSCAN": "18465", "SCANS": "18465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-4690000000-febce4446d53c68698e0"}, "peaks": [[59.012798, 63.0], [69.523499, 24.0], [71.012497, 56.0], [75.007599, 332.0], [85.028198, 106.0], [85.934502, 22.0], [87.0075, 81.0], [89.023201, 79.0], [92.267303, 24.0], [101.023102, 71.0], [111.007698, 297.0], [112.984398, 24.0], [113.023499, 50.0], [119.0336, 58.0], [124.039101, 30.0], [129.018204, 328.0], [165.017303, 24.0], [170.985794, 64.0], [194.987198, 29.0], [199.324097, 24.0], [214.992798, 52.0], [234.999695, 31.0], [237.060806, 237.0], [254.054199, 34.0], [254.985107, 80.0], [255.071594, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 464.1701 Da; putative annotation: N/A; putative formula: C25H36S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340005", "EXTRACTSCAN": "18466", "SCANS": "18466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015i-9701011000-f142b002b21c0879a258"}, "peaks": [[59.012501, 540.0], [67.816399, 588.0], [67.820396, 341.0], [71.012497, 571.0], [74.607803, 168.0], [89.023499, 759.0], [101.023201, 334.0], [119.033997, 370.0], [134.359604, 147.0], [179.055603, 366.0], [181.0504, 999.0], [198.822205, 174.0], [201.156693, 156.0], [387.143585, 284.0], [399.145111, 248.0], [597.220276, 570.0], [636.083374, 161.0], [643.268982, 171.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 660.3156 Da; putative annotation: N/A; putative formula: C36H52O7S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340006", "EXTRACTSCAN": "18467", "SCANS": "18467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-edbeb4dd68ca6bc2e566"}, "peaks": [[59.012501, 77.0], [71.012604, 139.0], [73.028198, 217.0], [74.397301, 14.0], [83.012497, 93.0], [89.022903, 56.0], [95.249901, 15.0], [97.006897, 27.0], [97.028198, 162.0], [101.023102, 972.0], [103.038803, 67.0], [113.023201, 42.0], [115.038902, 69.0], [120.739899, 15.0], [125.023399, 33.0], [131.033997, 20.0], [141.330093, 15.0], [143.033798, 197.0], [145.049606, 28.0], [161.044601, 999.0], [163.060104, 281.0], [163.072495, 25.0], [167.9207, 15.0], [205.070908, 131.0], [242.034195, 16.0], [247.082001, 461.0], [265.092804, 128.0], [325.113892, 312.0], [371.118103, 46.0], [409.056, 15.0], [739.638977, 13.0], [823.382812, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 534.2392 Da; putative annotation: N/A; putative formula: C32H26N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340007", "EXTRACTSCAN": "18468", "SCANS": "18468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-c503da62a3879274e25e"}, "peaks": [[53.4534, 26.0], [54.1133, 25.0], [56.5415, 25.0], [59.012501, 92.0], [67.735603, 71.0], [67.739601, 85.0], [68.9944, 195.0], [71.012398, 96.0], [89.023003, 195.0], [99.396896, 28.0], [101.022903, 39.0], [111.0187, 110.0], [112.984299, 999.0], [113.022797, 57.0], [119.0345, 64.0], [121.064201, 25.0], [143.182999, 27.0], [148.263901, 25.0], [149.0448, 26.0], [161.044495, 48.0], [179.055405, 245.0], [183.356094, 25.0], [206.491699, 31.0], [209.057007, 31.0], [225.0616, 74.0], [226.175903, 26.0], [272.214996, 28.0], [320.952087, 25.0], [338.752991, 28.0], [667.293823, 50.0], [713.286377, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 38.0149 Da; putative annotation: N/A; putative formula: C3H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340008", "EXTRACTSCAN": "18469", "SCANS": "18469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9520000000-e0a30bc307a037ec1a2c"}, "peaks": [[52.738201, 108.0], [55.017502, 246.0], [59.012501, 208.0], [64.217697, 152.0], [68.318298, 115.0], [69.033096, 127.0], [71.072601, 151.0], [79.053802, 154.0], [79.955902, 154.0], [83.012398, 135.0], [87.0075, 326.0], [91.823097, 133.0], [93.069, 183.0], [95.048897, 358.0], [97.028198, 126.0], [97.064499, 999.0], [103.010498, 127.0], [111.079903, 176.0], [113.034302, 239.0], [123.043602, 467.0], [140.139893, 113.0], [141.054306, 349.0], [141.064697, 145.0], [177.996704, 151.0], [185.057495, 197.0], [186.740799, 142.0], [206.269302, 124.0], [229.023895, 384.0], [229.069199, 692.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 192.0064 Da; putative annotation: N/A; putative formula: C10H5FOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340009", "EXTRACTSCAN": "18470", "SCANS": "18470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9826000000-893872d18c83057aa09c"}, "peaks": [[57.034401, 101.0], [59.013699, 550.0], [71.013901, 371.0], [72.993103, 305.0], [73.029503, 211.0], [75.008904, 113.0], [78.959099, 165.0], [83.013901, 127.0], [85.029602, 374.0], [87.008797, 342.0], [89.024597, 252.0], [96.960098, 324.0], [96.969704, 103.0], [97.029602, 114.0], [99.008797, 125.0], [101.024498, 310.0], [109.029503, 87.0], [111.008797, 157.0], [112.040497, 131.0], [113.024597, 375.0], [115.040001, 116.0], [123.045097, 90.0], [125.024498, 108.0], [127.0401, 116.0], [129.019699, 111.0], [131.035095, 152.0], [135.081894, 125.0], [143.035004, 142.0], [145.050903, 89.0], [151.076401, 89.0], [161.097397, 204.0], [163.061493, 303.0], [163.076599, 92.0], [177.077194, 275.0], [177.092194, 90.0], [179.107895, 102.0], [187.113098, 92.0], [193.071701, 89.0], [205.087097, 223.0], [215.825699, 120.0], [223.098907, 103.0], [249.113007, 92.0], [267.086304, 132.0], [267.121094, 95.0], [293.100098, 127.0], [309.119812, 761.0], [311.074585, 188.0], [311.114014, 170.0], [355.066986, 571.0], [355.105194, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 118.0789 Da; putative annotation: N/A; putative formula: C9H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340010", "EXTRACTSCAN": "18471", "SCANS": "18471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-8900000000-f75a7f5052af680a1519"}, "peaks": [[57.033699, 265.0], [59.012901, 593.0], [69.033401, 186.0], [71.012703, 512.0], [72.992203, 959.0], [73.028603, 999.0], [75.007797, 654.0], [83.012802, 301.0], [85.028397, 417.0], [87.007797, 749.0], [87.043999, 272.0], [89.023697, 203.0], [95.049202, 396.0], [97.028503, 520.0], [99.008003, 246.0], [99.044098, 365.0], [101.0233, 488.0], [107.049202, 209.0], [109.028397, 208.0], [109.065002, 187.0], [111.007698, 259.0], [111.044403, 375.0], [113.023697, 412.0], [115.039398, 439.0], [123.044197, 450.0], [123.079903, 228.0], [125.023697, 213.0], [125.059799, 262.0], [127.039398, 309.0], [135.044403, 211.0], [135.080994, 246.0], [137.060303, 399.0], [139.039307, 258.0], [139.075394, 260.0], [141.055405, 187.0], [149.059692, 245.0], [151.039505, 225.0], [151.076096, 190.0], [155.070602, 213.0], [160.841202, 194.0], [165.055298, 277.0], [167.070908, 183.0], [177.092194, 207.0], [181.085999, 215.0], [183.065399, 196.0], [191.071198, 219.0], [193.086502, 199.0], [195.066406, 268.0], [225.770294, 293.0], [459.189514, 871.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 179.007 Da; putative annotation: N/A; putative formula: C7H6N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340011", "EXTRACTSCAN": "18472", "SCANS": "18472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8920000000-1a573a0e4117029f4fa1"}, "peaks": [[53.069099, 41.0], [59.012798, 328.0], [60.016102, 85.0], [61.987202, 78.0], [71.012802, 77.0], [87.007797, 57.0], [89.023399, 888.0], [90.026604, 239.0], [94.4132, 37.0], [101.0233, 93.0], [101.711304, 47.0], [102.026604, 50.0], [113.0233, 92.0], [114.026604, 92.0], [128.034393, 316.0], [168.014496, 173.0], [170.139893, 44.0], [175.2966, 37.0], [178.044495, 37.0], [180.029602, 56.0], [196.009705, 999.0], [222.025299, 184.0], [224.093399, 93.0], [250.021805, 64.0], [268.085205, 280.0], [268.113495, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 143.8105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.882000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340012", "EXTRACTSCAN": "18473", "SCANS": "18473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-6921000000-d8533f0987af4a4aa41b"}, "peaks": [[59.012798, 537.0], [61.987202, 265.0], [65.222603, 113.0], [71.012703, 212.0], [75.007401, 118.0], [85.028503, 187.0], [89.023499, 999.0], [100.290497, 114.0], [101.023201, 361.0], [108.9226, 125.0], [113.023201, 180.0], [113.744598, 107.0], [119.033501, 169.0], [146.960907, 278.0], [154.061096, 489.0], [154.425995, 104.0], [163.059692, 230.0], [174.955093, 596.0], [181.071396, 172.0], [183.030807, 171.0], [186.124496, 149.0], [211.808899, 130.0], [222.683105, 121.0], [270.985291, 122.0], [273.123199, 115.0], [279.005493, 182.0], [299.127991, 121.0], [306.211395, 143.0], [324.102386, 141.0], [324.167694, 225.0], [325.114502, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 738.2425 Da; putative annotation: N/A; putative formula: C34H42O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340013", "EXTRACTSCAN": "18474", "SCANS": "18474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-6901000000-079619071bd6999470a1"}, "peaks": [[65.337402, 226.0], [71.012802, 403.0], [73.028702, 466.0], [89.023201, 247.0], [90.195602, 208.0], [90.721397, 179.0], [97.028702, 389.0], [101.023399, 999.0], [101.7145, 221.0], [113.023499, 349.0], [131.033203, 201.0], [141.4496, 188.0], [143.033401, 204.0], [161.045502, 583.0], [162.308197, 167.0], [223.675797, 210.0], [306.205811, 271.0], [383.124115, 256.0], [441.956512, 210.0], [659.570984, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 210.1248 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:10677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340014", "EXTRACTSCAN": "18475", "SCANS": "18475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yr-4915000000-adfd9b349b0f568b196a"}, "peaks": [[59.0131, 112.0], [60.310799, 62.0], [64.245499, 70.0], [65.604202, 67.0], [71.013397, 115.0], [83.049797, 972.0], [84.285797, 79.0], [87.204697, 82.0], [91.113098, 75.0], [111.053802, 99.0], [112.985703, 279.0], [114.022598, 106.0], [115.993797, 86.0], [117.129097, 87.0], [119.6642, 84.0], [121.029503, 383.0], [125.024399, 145.0], [125.318398, 85.0], [125.572304, 82.0], [138.696304, 88.0], [155.184799, 100.0], [169.014404, 555.0], [180.973495, 90.0], [189.092102, 999.0], [190.096298, 109.0], [193.918106, 114.0], [195.139496, 151.0], [205.087204, 199.0], [230.376205, 88.0], [234.469604, 89.0], [286.289795, 89.0], [289.495605, 89.0], [311.129089, 967.0], [312.133087, 225.0], [313.145996, 110.0], [313.165314, 191.0], [315.160492, 414.0], [336.23291, 101.0], [347.499115, 88.0], [384.605591, 98.0], [415.515991, 95.0], [464.757812, 110.0], [490.720215, 100.0], [508.306, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Ile (delta mass: 113.0845 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:29:scan:1654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340015", "EXTRACTSCAN": "18476", "SCANS": "18476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0912000000-5ee51d0baa33899764be"}, "peaks": [[82.065102, 12.0], [129.102402, 103.0], [130.004395, 20.0], [130.086502, 999.0], [130.162598, 22.0], [139.087296, 22.0], [141.066193, 18.0], [182.154907, 22.0], [195.149307, 31.0], [197.165695, 52.0], [199.181198, 203.0], [225.160797, 198.0], [243.170898, 19.0], [255.134796, 13.0], [312.265686, 135.0], [356.255798, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 202.0284 Da; putative annotation: N/A; putative formula: C12H2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_34_52_EMR_04_45_VC_Ascentis_neg-EMR_04_45_VC:scan:110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340016", "EXTRACTSCAN": "18477", "SCANS": "18477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0902000000-2a35d73ecd31e51f5824"}, "peaks": [[129.033401, 26.0], [135.044006, 238.0], [137.020706, 64.0], [147.0439, 120.0], [163.039398, 50.0], [164.048492, 65.0], [165.055298, 999.0], [166.058701, 28.0], [167.058502, 28.0], [202.112, 14.0], [299.093414, 142.0], [301.098297, 40.0], [311.091095, 75.0], [313.098907, 41.0], [329.103302, 266.0], [331.107513, 36.0], [367.090515, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 176.0498 Da; putative annotation: N/A; putative formula: C9H9N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_H:scan:617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340017", "EXTRACTSCAN": "18478", "SCANS": "18478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5903000000-d70d4574ff193a22061e"}, "peaks": [[57.032902, 58.0], [59.012402, 666.0], [71.944298, 88.0], [71.947998, 218.0], [81.537903, 43.0], [88.496803, 55.0], [89.022903, 119.0], [94.979103, 60.0], [100.038902, 92.0], [101.022903, 301.0], [107.890602, 42.0], [110.059601, 90.0], [119.015503, 999.0], [119.0336, 238.0], [142.096207, 70.0], [143.832901, 48.0], [175.042297, 238.0], [193.922195, 52.0], [202.052505, 57.0], [214.393097, 52.0], [221.127502, 63.0], [257.04541, 68.0], [300.1409, 118.0], [318.14859, 523.0], [378.975586, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 23.9987 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "134.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048155TP36_3Philic_P3A12_01_14255:scan:748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340018", "EXTRACTSCAN": "18479", "SCANS": "18479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9200000000-bfec8924fae2a0b28ce7"}, "peaks": [[16.020201, 64.0], [22.9946, 301.0], [35.1674, 128.0], [37.085201, 64.0], [37.1045, 58.0], [38.361698, 58.0], [39.720501, 58.0], [39.7952, 58.0], [40.5023, 58.0], [40.7551, 58.0], [41.1628, 58.0], [41.4533, 58.0], [41.816299, 58.0], [41.9063, 58.0], [41.938099, 58.0], [41.975399, 115.0], [41.998501, 999.0], [43.396801, 58.0], [43.794399, 58.0], [44.371498, 58.0], [45.2528, 58.0], [45.7742, 58.0], [46.935299, 58.0], [48.121799, 58.0], [50.003201, 70.0], [64.009804, 564.0], [65.014198, 832.0], [79.036003, 320.0], [79.957603, 231.0], [80.899696, 77.0], [80.928596, 205.0], [80.965599, 275.0], [81.145302, 96.0], [90.009499, 717.0], [91.017097, 243.0], [92.026299, 544.0], [92.266701, 147.0], [92.310799, 64.0], [92.517403, 64.0], [92.5737, 83.0], [99.925797, 666.0], [100.412102, 122.0], [107.591599, 96.0], [108.010399, 544.0], [111.296898, 64.0], [115.922897, 295.0], [118.902, 282.0], [133.570496, 147.0], [133.998993, 275.0], [134.034805, 339.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 324.1431 Da; putative annotation: N/A; putative formula: C24H21O-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340019", "EXTRACTSCAN": "18480", "SCANS": "18480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-2b91a1a50b6725e860d5"}, "peaks": [[50.0494, 130.0], [50.5457, 121.0], [57.033401, 131.0], [59.012798, 443.0], [69.033501, 142.0], [71.012901, 689.0], [72.992104, 323.0], [73.028603, 380.0], [75.008003, 249.0], [81.0336, 170.0], [81.348999, 173.0], [83.012703, 406.0], [85.028603, 850.0], [87.007698, 714.0], [89.023399, 243.0], [91.527901, 141.0], [96.958603, 137.0], [97.028503, 305.0], [99.007896, 365.0], [99.043701, 143.0], [101.023499, 493.0], [109.028999, 147.0], [111.007599, 403.0], [113.023399, 550.0], [114.863197, 149.0], [115.038696, 137.0], [116.143898, 131.0], [121.202599, 142.0], [122.036499, 120.0], [127.038902, 219.0], [129.018906, 207.0], [143.034302, 241.0], [160.840393, 223.0], [219.566101, 999.0], [303.134186, 153.0], [373.170898, 134.0], [391.135712, 198.0], [485.192413, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Glu (delta mass: 184.0847 Da; putative annotation: N/A; putative formula: C8H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:3522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340020", "EXTRACTSCAN": "18481", "SCANS": "18481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0970200000-85ab410566fe82fc0b05"}, "peaks": [[78.958, 12.0], [82.028702, 12.0], [100.039299, 10.0], [101.023201, 11.0], [109.0159, 10.0], [112.0392, 12.0], [127.050301, 22.0], [128.034302, 698.0], [130.086304, 187.0], [169.096802, 10.0], [170.092499, 21.0], [180.1017, 49.0], [197.128693, 345.0], [210.076004, 18.0], [241.118896, 999.0], [259.129395, 90.0], [265.129608, 34.0], [294.110107, 10.0], [397.169891, 18.0], [413.203613, 24.0], [425.204498, 17.0], [443.214111, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 172.0883 Da; putative annotation: N/A; putative formula: C12H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:6682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340021", "EXTRACTSCAN": "18482", "SCANS": "18482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5709000000-ea97887644e774a52093"}, "peaks": [[50.794998, 29.0], [56.166698, 28.0], [58.4091, 26.0], [59.0135, 68.0], [66.216797, 26.0], [71.013702, 39.0], [72.992897, 53.0], [73.029099, 48.0], [75.0355, 27.0], [85.029404, 96.0], [89.024498, 68.0], [95.013802, 87.0], [96.9599, 385.0], [99.008499, 33.0], [103.003403, 80.0], [107.418098, 29.0], [113.017197, 40.0], [113.024399, 456.0], [131.034698, 56.0], [145.101807, 211.0], [175.025299, 86.0], [189.091995, 88.0], [193.035095, 260.0], [319.191711, 55.0], [347.187714, 37.0], [350.437286, 37.0], [365.071899, 60.0], [365.143311, 999.0], [365.196014, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 442.3344 Da; putative annotation: N/A; putative formula: C23H46N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_1_NEG_C18:scan:10224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340022", "EXTRACTSCAN": "18483", "SCANS": "18483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi3-4693000100-73b785e2258083e61e32"}, "peaks": [[74.119797, 71.0], [78.958702, 999.0], [96.969704, 164.0], [99.555199, 69.0], [100.933701, 114.0], [101.024101, 450.0], [152.995605, 415.0], [168.043106, 624.0], [178.286804, 312.0], [202.412003, 73.0], [218.557007, 66.0], [223.0009, 157.0], [228.009705, 78.0], [241.012299, 781.0], [259.02301, 102.0], [267.19339, 71.0], [281.249512, 86.0], [283.264404, 581.0], [297.03891, 453.0], [299.05481, 182.0], [315.049896, 180.0], [371.075989, 784.0], [419.258209, 133.0], [493.296295, 125.0], [581.313904, 82.0], [599.31958, 90.0], [701.349426, 144.0], [701.561584, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 104.0107 Da; putative annotation: N/A; putative formula: C3H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:3882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340023", "EXTRACTSCAN": "18484", "SCANS": "18484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9400000000-a00c695e9876a3fa24af"}, "peaks": [[50.304699, 53.0], [57.6241, 62.0], [58.0051, 56.0], [59.010601, 48.0], [59.013199, 417.0], [62.448299, 54.0], [71.013298, 999.0], [72.992599, 172.0], [73.029099, 81.0], [75.008301, 531.0], [82.638802, 61.0], [85.029099, 306.0], [87.0084, 98.0], [87.442398, 54.0], [89.024101, 654.0], [103.003197, 71.0], [105.019402, 393.0], [113.024597, 129.0], [115.216904, 65.0], [129.019302, 97.0], [131.034393, 97.0], [134.037399, 125.0], [147.029907, 135.0], [178.026596, 306.0], [193.0345, 251.0], [193.050201, 137.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 372.2152 Da; putative annotation: N/A; putative formula: C14H29N8O2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096914_n:scan:1245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340024", "EXTRACTSCAN": "18485", "SCANS": "18485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900020000-86f60018312a3c00a58c"}, "peaks": [[59.009602, 17.0], [59.012402, 217.0], [71.012398, 45.0], [73.028099, 28.0], [83.012497, 17.0], [85.028099, 48.0], [95.012802, 19.0], [96.9589, 19.0], [99.007301, 16.0], [101.023201, 51.0], [113.022903, 30.0], [119.033302, 20.0], [121.028397, 57.0], [123.044098, 16.0], [127.002701, 23.0], [137.023102, 61.0], [137.059998, 25.0], [138.031403, 42.0], [138.9702, 26.0], [139.002594, 15.0], [139.0392, 23.0], [150.031906, 33.0], [151.0392, 27.0], [153.018295, 16.0], [153.054703, 213.0], [153.066895, 17.0], [159.065598, 17.0], [159.1017, 60.0], [165.055405, 50.0], [180.042297, 27.0], [181.013504, 74.0], [181.050201, 16.0], [182.021194, 94.0], [183.029007, 112.0], [189.092407, 45.0], [195.066605, 36.0], [197.044693, 999.0], [225.040298, 28.0], [225.077194, 18.0], [227.070602, 123.0], [281.070099, 21.0], [327.074585, 19.0], [329.071686, 17.0], [341.087311, 62.0], [389.184814, 55.0], [495.191589, 25.0], [501.261597, 17.0], [509.204803, 30.0], [546.715515, 15.0], [569.263, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 757.5647 Da; putative annotation: N/A; putative formula: C42H83N3O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "918.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:13375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340025", "EXTRACTSCAN": "18486", "SCANS": "18486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-6920000010-9b5e246ad958e645a155"}, "peaks": [[69.032997, 15.0], [71.012299, 754.0], [72.991501, 23.0], [73.028, 191.0], [75.591698, 14.0], [78.957199, 44.0], [81.0326, 13.0], [83.012001, 70.0], [85.027901, 138.0], [87.007103, 169.0], [89.022797, 999.0], [95.012001, 42.0], [96.957603, 16.0], [97.027702, 108.0], [99.006699, 44.0], [101.022697, 883.0], [107.033203, 15.0], [110.973999, 96.0], [113.022598, 441.0], [115.038498, 20.0], [119.033302, 240.0], [125.022499, 101.0], [126.998703, 18.0], [127.669601, 14.0], [131.032898, 70.0], [141.015594, 55.0], [143.033005, 333.0], [149.043594, 44.0], [152.993896, 42.0], [161.043701, 407.0], [179.054199, 587.0], [179.072205, 31.0], [203.053299, 27.0], [220.092499, 18.0], [220.112793, 32.0], [221.064896, 677.0], [241.009903, 17.0], [245.065399, 47.0], [255.230301, 64.0], [263.075195, 132.0], [280.260986, 38.0], [283.262512, 17.0], [309.277802, 18.0], [344.993103, 26.0], [534.484619, 38.0], [650.737671, 17.0], [696.537781, 129.0], [858.590576, 402.0], [859.583923, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ACARBOSE (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "806.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340026", "EXTRACTSCAN": "18487", "SCANS": "18487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1946020000-80552fcdd106b80896e2"}, "peaks": [[87.0065, 227.0], [87.007301, 329.0], [87.008003, 284.0], [87.008797, 170.0], [97.028198, 133.0], [101.021004, 212.0], [101.021896, 399.0], [101.022903, 568.0], [101.023903, 491.0], [101.024803, 297.0], [161.039993, 338.0], [161.042007, 667.0], [161.0439, 999.0], [161.045898, 937.0], [161.047806, 586.0], [161.049698, 261.0], [216.082199, 160.0], [216.085205, 259.0], [216.088196, 274.0], [216.091202, 180.0], [242.098602, 168.0], [242.102203, 248.0], [242.105804, 221.0], [242.109299, 134.0], [246.099197, 124.0], [260.110291, 194.0], [260.114288, 255.0], [260.118286, 204.0], [276.1073, 183.0], [276.111694, 162.0], [320.126007, 158.0], [320.131409, 259.0], [320.136902, 275.0], [320.142303, 181.0], [362.129486, 269.0], [362.135986, 564.0], [362.142609, 875.0], [362.149109, 863.0], [362.155609, 549.0], [362.162201, 255.0], [404.147614, 128.0], [404.155304, 186.0], [404.162994, 158.0], [524.173279, 175.0], [524.184692, 324.0], [524.196106, 451.0], [524.20752, 374.0], [524.218872, 222.0], [566.202881, 121.0], [686.252014, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 102.0678 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340027", "EXTRACTSCAN": "18488", "SCANS": "18488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-07b0ae81cea2956ef9a8"}, "peaks": [[71.0485, 131.0], [73.027802, 12.0], [81.032898, 73.0], [83.0485, 20.0], [85.027802, 12.0], [87.043503, 12.0], [95.048599, 31.0], [97.064598, 11.0], [99.043503, 129.0], [99.079903, 39.0], [101.059196, 999.0], [107.048599, 20.0], [107.0849, 14.0], [109.064301, 172.0], [111.043404, 20.0], [113.022598, 10.0], [113.059303, 11.0], [122.035797, 109.0], [123.0438, 69.0], [123.080002, 834.0], [125.059196, 195.0], [127.074898, 151.0], [129.054199, 219.0], [135.0802, 27.0], [136.051498, 19.0], [137.095703, 16.0], [139.075104, 12.0], [141.090698, 11.0], [149.059296, 10.0], [151.075104, 899.0], [153.054306, 17.0], [161.132004, 10.0], [163.075104, 33.0], [165.090698, 21.0], [167.070099, 627.0], [173.132202, 16.0], [177.127304, 25.0], [179.069901, 13.0], [179.1064, 13.0], [195.065308, 399.0], [217.122894, 22.0], [235.133301, 57.0], [253.1436, 21.0], [261.170807, 28.0], [279.122589, 13.0], [297.134186, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-3-chlorobiphenyl (delta mass: 117.999 Da; putative annotation: N/A; putative formula: C6H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340028", "EXTRACTSCAN": "18489", "SCANS": "18489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0691000000-ccfcce50dc57507b6fde"}, "peaks": [[71.0121, 32.0], [79.955704, 40.0], [95.012299, 36.0], [103.053902, 23.0], [109.028, 45.0], [115.002197, 76.0], [119.048798, 41.0], [123.007401, 117.0], [124.015503, 18.0], [125.023102, 88.0], [131.048996, 25.0], [147.043701, 49.0], [149.023102, 19.0], [151.002396, 31.0], [153.018494, 18.0], [159.044006, 50.0], [161.023193, 37.0], [161.059799, 19.0], [163.038605, 34.0], [164.115204, 18.0], [166.998001, 35.0], [167.037201, 203.0], [169.013199, 218.0], [173.023804, 19.0], [174.031204, 21.0], [175.039001, 64.0], [177.055298, 19.0], [187.039093, 55.0], [189.018799, 30.0], [190.026505, 39.0], [191.034103, 201.0], [203.034195, 999.0], [205.046707, 20.0], [205.097595, 71.0], [213.018494, 19.0], [215.034607, 67.0], [229.013794, 22.0], [231.029404, 63.0], [233.045105, 57.0], [235.024399, 162.0], [241.014008, 21.0], [245.045593, 23.0], [247.024597, 30.0], [259.024689, 277.0], [277.035614, 465.0], [277.070709, 46.0], [285.003693, 28.0], [321.025391, 76.0], [321.062103, 175.0], [321.104309, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 497.2443 Da; putative annotation: N/A; putative formula: C27H36N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8321:scan:376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340029", "EXTRACTSCAN": "18490", "SCANS": "18490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0900503000-928ab8bf5856c64f2578"}, "peaks": [[71.014702, 19.0], [73.036201, 18.0], [85.029198, 51.0], [98.9272, 18.0], [101.023697, 73.0], [103.003998, 38.0], [109.031502, 24.0], [111.045403, 19.0], [113.022301, 196.0], [117.018303, 17.0], [119.0354, 46.0], [127.040703, 151.0], [131.035202, 172.0], [133.013107, 79.0], [134.014603, 17.0], [141.027496, 19.0], [143.034195, 73.0], [145.056396, 33.0], [151.041199, 38.0], [157.011703, 21.0], [157.027802, 24.0], [161.043701, 77.0], [163.0233, 42.0], [175.020996, 92.0], [179.055496, 68.0], [187.059097, 25.0], [193.035202, 999.0], [194.038193, 73.0], [212.656296, 22.0], [273.097992, 56.0], [289.096985, 18.0], [308.223602, 22.0], [338.389008, 18.0], [349.11731, 44.0], [435.152191, 671.0], [436.158997, 75.0], [439.320801, 610.0], [440.323914, 87.0], [453.16391, 64.0], [586.240723, 25.0], [615.214783, 38.0], [637.776184, 28.0], [646.283875, 42.0], [666.399597, 19.0], [667.289429, 254.0], [667.7948, 170.0], [667.862915, 22.0], [668.302979, 19.0], [677.357727, 208.0], [678.364197, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C8_Hand_swab_Apple_Apple2:scan:73", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340030", "EXTRACTSCAN": "18491", "SCANS": "18491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600000000-2898d0eccce742b20b63"}, "peaks": [[59.013302, 129.0], [71.0131, 151.0], [73.029198, 111.0], [83.013496, 29.0], [85.028801, 29.0], [87.008301, 999.0], [89.0242, 167.0], [95.014297, 18.0], [97.029297, 60.0], [101.0243, 252.0], [113.024498, 167.0], [115.040001, 10.0], [119.034698, 75.0], [131.035202, 19.0], [143.034607, 58.0], [161.045898, 366.0], [179.057098, 204.0], [221.066299, 129.0], [263.076599, 28.0], [281.088196, 22.0], [341.111511, 30.0], [383.120697, 89.0], [425.134186, 29.0], [503.162415, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 127.8867 Da; putative annotation: N/A; putative formula: S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA31_D_Geodermatophilaceae_bacterium_URHA0031______Run178:scan:3261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340031", "EXTRACTSCAN": "18492", "SCANS": "18492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9640000000-7d59bcd907556375f49e"}, "peaks": [[54.528198, 240.0], [59.012501, 249.0], [62.7808, 181.0], [66.193001, 211.0], [71.012703, 335.0], [81.185898, 209.0], [89.023003, 999.0], [101.0233, 445.0], [111.043602, 206.0], [137.656799, 208.0], [149.044495, 460.0], [173.895004, 230.0], [189.630402, 239.0], [236.645599, 260.0], [276.932312, 936.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 101.0323 Da; putative annotation: N/A; putative formula: CH3N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085025:Xeno_10ng_pH2_1_neg:scan:2649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340032", "EXTRACTSCAN": "18493", "SCANS": "18493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0390000000-69908c6892d82c161797"}, "peaks": [[99.041702, 24.0], [101.020203, 18.0], [125.010902, 89.0], [137.042694, 32.0], [163.048492, 43.0], [191.032806, 50.0], [192.040207, 314.0], [193.084106, 17.0], [221.068405, 50.0], [231.085403, 40.0], [236.013504, 25.0], [249.089203, 999.0], [293.026886, 43.0], [293.062012, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 292.1994 Da; putative annotation: N/A; putative formula: C13H28N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0156:scan:2814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340033", "EXTRACTSCAN": "18494", "SCANS": "18494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0029000000-13504b26218bac11e1ac"}, "peaks": [[78.918404, 26.0], [79.956596, 21.0], [80.916397, 34.0], [91.921997, 15.0], [116.869797, 10.0], [187.3862, 11.0], [197.027802, 21.0], [250.853897, 14.0], [252.851303, 21.0], [291.200287, 309.0], [311.168915, 179.0], [325.184692, 999.0], [325.225098, 10.0], [434.773804, 12.0], [462.7854, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 192.0642 Da; putative annotation: N/A; putative formula: C8H16OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340034", "EXTRACTSCAN": "18495", "SCANS": "18495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-8900000000-bd7443b92096d6c40403"}, "peaks": [[59.013699, 166.0], [59.724499, 51.0], [71.013901, 143.0], [72.993103, 84.0], [75.008904, 732.0], [76.970299, 111.0], [79.537804, 67.0], [80.0383, 74.0], [81.046097, 127.0], [83.093803, 57.0], [85.029297, 78.0], [107.418999, 74.0], [110.073402, 999.0], [165.041595, 614.0], [180.115402, 139.0], [230.2789, 82.0], [264.871796, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 354.2029 Da; putative annotation: N/A; putative formula: C16H22N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:5009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340035", "EXTRACTSCAN": "18496", "SCANS": "18496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9200000000-e5aef43c30ca522dffc8"}, "peaks": [[57.033798, 410.0], [57.034199, 639.0], [57.034599, 691.0], [57.035099, 465.0], [59.012798, 371.0], [59.013199, 685.0], [59.013599, 999.0], [59.014099, 934.0], [59.0145, 577.0], [59.0149, 246.0], [61.987499, 409.0], [61.987999, 652.0], [61.9884, 722.0], [61.988899, 491.0], [61.989399, 249.0], [67.249001, 302.0], [67.249496, 426.0], [67.25, 373.0], [67.250603, 254.0], [71.013496, 240.0], [73.0289, 304.0], [73.029503, 375.0], [73.030098, 275.0], [85.029099, 247.0], [87.007004, 394.0], [87.007797, 706.0], [87.008499, 983.0], [87.0093, 838.0], [87.010101, 495.0], [89.023903, 270.0], [97.064301, 273.0], [97.065201, 434.0], [97.066101, 456.0], [97.067001, 297.0], [99.043999, 342.0], [99.044998, 453.0], [99.045898, 355.0], [113.058899, 247.0], [113.059998, 403.0], [113.061096, 454.0], [113.062302, 306.0], [127.039299, 301.0], [127.040604, 302.0], [143.069107, 313.0], [143.070801, 452.0], [143.072403, 405.0], [143.074005, 244.0], [145.049606, 252.0], [173.044693, 323.0], [173.046799, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 26.0407 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:1586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340036", "EXTRACTSCAN": "18497", "SCANS": "18497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07bs-9610000000-9d6bcdf414f0035d81b3"}, "peaks": [[41.0023, 200.0], [42.0, 200.0], [53.631401, 171.0], [54.8517, 171.0], [55.015301, 171.0], [57.0317, 171.0], [59.009998, 599.0], [60.016102, 171.0], [61.986401, 200.0], [63.959202, 171.0], [65.993797, 171.0], [69.032898, 200.0], [71.014503, 200.0], [73.007301, 400.0], [74.9888, 200.0], [79.957199, 171.0], [80.967003, 200.0], [83.0056, 200.0], [83.999603, 171.0], [85.028, 599.0], [86.018402, 171.0], [87.044601, 599.0], [89.0093, 200.0], [91.025398, 171.0], [92.008202, 200.0], [93.031502, 200.0], [94.975899, 171.0], [96.962601, 171.0], [97.887901, 171.0], [101.017403, 400.0], [104.0084, 200.0], [109.028198, 200.0], [113.032303, 599.0], [119.045097, 400.0], [132.025299, 200.0], [133.010605, 200.0], [145.082199, 200.0], [147.033798, 999.0], [154.9319, 200.0], [156.990707, 200.0], [159.054092, 200.0], [162.008194, 200.0], [173.024307, 200.0], [174.040695, 200.0], [175.034103, 200.0], [200.955597, 200.0], [203.155106, 171.0], [204.109695, 200.0], [217.083496, 171.0], [219.173706, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 497.3713 Da; putative annotation: N/A; putative formula: C28H51NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "676.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098363_n:scan:2310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340037", "EXTRACTSCAN": "18498", "SCANS": "18498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-8912100000-0f43eddeb92a0c26b825"}, "peaks": [[51.088299, 109.0], [51.9226, 109.0], [59.012402, 836.0], [69.1567, 135.0], [69.5485, 102.0], [71.012199, 249.0], [77.249702, 111.0], [89.022903, 999.0], [101.022903, 480.0], [112.9841, 318.0], [113.023102, 271.0], [119.033798, 449.0], [125.095901, 400.0], [179.055893, 120.0], [187.096802, 497.0], [194.7939, 145.0], [217.106201, 143.0], [220.519104, 134.0], [281.285095, 272.0], [360.414093, 139.0], [375.157196, 133.0], [382.333588, 500.0], [425.744202, 134.0], [496.366608, 205.0], [676.441101, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 81.0578 Da; putative annotation: N/A; putative formula: C5H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E35_NEG:scan:1356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340038", "EXTRACTSCAN": "18499", "SCANS": "18499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07r0-9260000000-b3d252a957f697b6748c"}, "peaks": [[53.614101, 199.0], [56.9814, 289.0], [59.012402, 528.0], [69.818604, 999.0], [71.012604, 418.0], [72.854897, 223.0], [72.991699, 712.0], [84.686096, 250.0], [85.028297, 334.0], [89.022697, 365.0], [96.238998, 236.0], [96.778801, 461.0], [98.059799, 377.0], [103.918999, 273.0], [104.547302, 232.0], [113.022797, 441.0], [114.949898, 426.0], [131.033707, 354.0], [201.9608, 426.0], [212.325394, 235.0], [229.956604, 472.0], [229.988297, 655.0], [256.082886, 456.0], [273.948608, 317.0], [273.976715, 252.0], [274.093292, 932.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 114.0682 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340039", "EXTRACTSCAN": "18500", "SCANS": "18500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-3910500000-a9c200ff8e381d7297ca"}, "peaks": [[59.0135, 75.0], [59.024101, 168.0], [71.016899, 64.0], [73.031502, 56.0], [83.015099, 40.0], [85.066902, 60.0], [85.072403, 20.0], [89.0242, 155.0], [113.026299, 70.0], [119.033401, 215.0], [125.022903, 24.0], [131.034698, 162.0], [131.072205, 744.0], [161.045395, 388.0], [179.053802, 205.0], [221.066696, 390.0], [455.180603, 999.0], [455.209991, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 714.9797 Da; putative annotation: N/A; putative formula: C22H17N7O13S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "894.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E2_swab_blank:scan:4261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340040", "EXTRACTSCAN": "18501", "SCANS": "18501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9430110010-25edbcdc9f958c84b11a"}, "peaks": [[59.0131, 999.0], [63.6255, 159.0], [68.994301, 153.0], [71.013, 692.0], [77.3974, 167.0], [83.049301, 164.0], [89.024101, 704.0], [94.980003, 150.0], [97.354698, 187.0], [101.0243, 744.0], [112.985802, 324.0], [113.024498, 267.0], [119.036003, 260.0], [179.057495, 245.0], [256.885986, 181.0], [261.304413, 207.0], [262.837708, 189.0], [276.862701, 192.0], [281.939209, 416.0], [433.426086, 201.0], [438.398499, 435.0], [543.963013, 247.0], [572.253296, 220.0], [805.987, 299.0], [811.703796, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 1.9946 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D12_564:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340041", "EXTRACTSCAN": "18502", "SCANS": "18502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-8912100000-54a815f6610004c01576"}, "peaks": [[51.6427, 79.0], [56.934799, 79.0], [58.171501, 76.0], [59.0131, 416.0], [59.555801, 83.0], [71.013298, 288.0], [73.028999, 284.0], [83.284302, 88.0], [89.024101, 151.0], [91.890297, 200.0], [93.3825, 89.0], [97.029198, 137.0], [98.433098, 85.0], [101.024498, 999.0], [106.874199, 99.0], [113.024696, 92.0], [121.011803, 97.0], [125.024498, 201.0], [143.035004, 239.0], [146.742798, 96.0], [161.045593, 183.0], [163.061905, 109.0], [205.071793, 173.0], [222.242203, 91.0], [247.082199, 129.0], [301.838287, 123.0], [304.132294, 102.0], [323.0979, 108.0], [367.121704, 156.0], [405.656006, 104.0], [469.156006, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 57.011 Da; putative annotation: N/A; putative formula: C2H4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C3_Hilic_neg:scan:5671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340042", "EXTRACTSCAN": "18503", "SCANS": "18503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7900000000-508d1ac2e3df001cf9b6"}, "peaks": [[60.017899, 792.0], [61.9888, 999.0], [65.013496, 256.0], [65.019096, 57.0], [65.999397, 115.0], [66.010803, 229.0], [67.030602, 173.0], [68.010101, 174.0], [68.016998, 174.0], [73.024399, 120.0], [79.028503, 282.0], [81.010597, 63.0], [81.045403, 127.0], [90.011597, 67.0], [94.029099, 68.0], [95.025597, 69.0], [96.056297, 69.0], [106.038902, 508.0], [107.025703, 73.0], [108.060997, 366.0], [109.044701, 147.0], [120.019699, 579.0], [120.065102, 463.0], [121.046303, 155.0], [133.057404, 854.0], [135.016602, 246.0], [147.012207, 171.0], [147.024094, 427.0], [160.066193, 178.0], [162.028793, 269.0], [163.063599, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 113.0828 Da; putative annotation: NORLEUCINE; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340043", "EXTRACTSCAN": "18504", "SCANS": "18504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-f673ac5e932bddf4172d"}, "peaks": [[57.0331, 11.0], [59.012501, 80.0], [71.012398, 112.0], [73.028, 57.0], [78.957497, 13.0], [84.043999, 14.0], [85.028, 29.0], [87.007202, 11.0], [89.023003, 122.0], [91.797897, 12.0], [96.968002, 11.0], [98.947601, 17.0], [101.023003, 191.0], [110.096397, 11.0], [113.022903, 59.0], [119.033401, 37.0], [126.090797, 13.0], [128.034195, 22.0], [130.085999, 999.0], [131.0336, 12.0], [131.089706, 16.0], [140.106705, 52.0], [143.033707, 10.0], [152.106796, 128.0], [154.060898, 15.0], [161.0448, 18.0], [164.107101, 24.0], [170.117294, 53.0], [172.097, 12.0], [179.054993, 44.0], [182.118195, 24.0], [194.117996, 27.0], [202.107697, 22.0], [214.108704, 28.0], [221.065994, 36.0], [383.119904, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 486.1615 Da; putative annotation: Gentianose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:5300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340044", "EXTRACTSCAN": "18505", "SCANS": "18505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9512000000-dc5b787a1d1568b911ab"}, "peaks": [[59.012199, 144.0], [59.0126, 253.0], [59.0131, 341.0], [59.0135, 275.0], [59.013901, 153.0], [71.011497, 102.0], [71.012001, 229.0], [71.012604, 509.0], [71.013199, 831.0], [71.013702, 999.0], [71.014297, 717.0], [71.0149, 381.0], [72.992401, 91.0], [83.012901, 102.0], [83.013603, 108.0], [85.027901, 154.0], [85.028603, 243.0], [85.029404, 256.0], [85.030098, 165.0], [89.024002, 113.0], [89.024696, 103.0], [101.0224, 188.0], [101.023399, 317.0], [101.0243, 367.0], [101.025299, 244.0], [101.026299, 114.0], [119.032402, 122.0], [119.0336, 215.0], [119.034897, 260.0], [119.036102, 180.0], [179.051193, 132.0], [179.053497, 276.0], [179.055695, 430.0], [179.057999, 422.0], [179.060303, 257.0], [179.062607, 105.0], [221.061295, 184.0], [221.064499, 317.0], [221.067596, 379.0], [221.070694, 271.0], [221.073807, 144.0], [323.088898, 115.0], [323.094391, 207.0], [323.099915, 257.0], [323.105408, 186.0], [383.104004, 136.0], [383.111115, 254.0], [383.118195, 362.0], [383.125305, 317.0], [383.132385, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 144.0435 Da; putative annotation: 3-HYDROXY-3-METHYLGLUTARATE; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:11357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340045", "EXTRACTSCAN": "18506", "SCANS": "18506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9205200000-06c527d8a22fa1875228"}, "peaks": [[47.303799, 223.0], [57.035198, 312.0], [58.2691, 231.0], [59.014, 603.0], [71.014198, 296.0], [87.009201, 278.0], [89.024498, 443.0], [101.024399, 442.0], [179.056503, 249.0], [341.111115, 999.0], [383.115295, 327.0], [485.151611, 700.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 702.4191 Da; putative annotation: N/A; putative formula: C36H62O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340046", "EXTRACTSCAN": "18507", "SCANS": "18507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2920000000-2a9c06bed26cd0979063"}, "peaks": [[59.012402, 34.0], [71.012497, 232.0], [73.028198, 21.0], [85.028198, 68.0], [87.007401, 20.0], [87.0439, 84.0], [89.023102, 128.0], [95.012604, 21.0], [99.0075, 18.0], [101.023201, 45.0], [101.059601, 123.0], [113.023201, 331.0], [131.033905, 351.0], [137.0233, 12.0], [143.070297, 18.0], [149.044601, 99.0], [191.055496, 999.0], [245.066605, 47.0], [249.098007, 13.0], [253.2173, 24.0], [261.098206, 28.0], [263.077393, 389.0], [293.125092, 23.0], [365.145386, 12.0], [619.37207, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 676.4041 Da; putative annotation: N/A; putative formula: C37H61N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340047", "EXTRACTSCAN": "18508", "SCANS": "18508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-6daf83e23d9a5ebac8ff"}, "peaks": [[58.0047, 45.0], [59.012501, 436.0], [69.444603, 12.0], [71.012497, 475.0], [72.9916, 30.0], [85.028198, 72.0], [86.454201, 10.0], [87.007301, 20.0], [87.0438, 402.0], [89.023102, 999.0], [101.023201, 80.0], [101.059601, 257.0], [113.023201, 181.0], [119.0336, 34.0], [131.033798, 266.0], [149.044495, 548.0], [241.954803, 10.0], [253.217102, 374.0], [277.215912, 11.0], [333.15509, 84.0], [569.369629, 108.0], [587.375122, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 603.4151 Da; putative annotation: N/A; putative formula: C36H53N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "944.524000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340048", "EXTRACTSCAN": "18509", "SCANS": "18509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-9710012280-2223d101c28b122b7d7b"}, "peaks": [[68.026398, 258.0], [71.012497, 211.0], [73.028099, 72.0], [79.878098, 52.0], [80.203201, 64.0], [83.012199, 59.0], [85.028397, 121.0], [87.991302, 56.0], [89.023201, 135.0], [90.928398, 55.0], [101.022797, 287.0], [103.863403, 66.0], [113.022903, 140.0], [119.127197, 53.0], [127.038902, 75.0], [132.338806, 52.0], [161.044495, 196.0], [222.293793, 58.0], [271.319397, 53.0], [294.940887, 55.0], [387.733795, 71.0], [541.22113, 65.0], [543.388123, 75.0], [620.416016, 324.0], [766.471924, 284.0], [778.536621, 74.0], [892.438782, 66.0], [898.517029, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 192.0623 Da; putative annotation: N/A; putative formula: C11H14O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:7799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340049", "EXTRACTSCAN": "18510", "SCANS": "18510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-2933000000-b0fb4470c5e6135b8ae8"}, "peaks": [[56.849899, 70.0], [59.0131, 123.0], [62.435299, 70.0], [71.013199, 101.0], [77.295197, 90.0], [78.724403, 71.0], [82.952202, 97.0], [83.049698, 101.0], [89.023903, 88.0], [90.364304, 85.0], [101.0242, 111.0], [102.438499, 82.0], [109.029404, 217.0], [121.029297, 362.0], [123.008698, 162.0], [125.0242, 442.0], [135.045303, 187.0], [135.3983, 82.0], [141.345306, 87.0], [164.433701, 88.0], [165.055405, 745.0], [166.058594, 91.0], [169.014099, 999.0], [179.071198, 252.0], [191.371994, 88.0], [201.055801, 102.0], [205.087097, 351.0], [206.089996, 99.0], [209.341003, 88.0], [211.025101, 105.0], [227.068802, 86.0], [228.124695, 97.0], [228.186096, 97.0], [246.175201, 82.0], [246.503998, 88.0], [247.025406, 92.0], [253.138107, 99.0], [300.999207, 146.0], [316.731293, 77.0], [326.197388, 79.0], [327.123688, 359.0], [328.127197, 196.0], [345.133911, 296.0], [346.136688, 91.0], [355.118408, 175.0], [397.805115, 99.0], [405.452087, 99.0], [417.154388, 144.0], [490.320801, 99.0], [528.6745, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340050", "EXTRACTSCAN": "18511", "SCANS": "18511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rl-7942000000-0458f91f8188bd068143"}, "peaks": [[59.012798, 620.0], [61.987499, 83.0], [71.012802, 275.0], [73.028503, 622.0], [75.007698, 349.0], [78.958099, 92.0], [83.012604, 148.0], [89.023399, 694.0], [96.008102, 717.0], [101.023399, 616.0], [109.963898, 64.0], [113.023499, 144.0], [114.055099, 403.0], [115.0028, 167.0], [117.0187, 102.0], [117.054802, 999.0], [125.022903, 108.0], [127.050301, 510.0], [128.034607, 159.0], [131.034103, 158.0], [143.0336, 69.0], [149.044693, 211.0], [161.044495, 349.0], [178.533005, 64.0], [207.087006, 95.0], [222.715103, 72.0], [224.067795, 723.0], [224.1035, 146.0], [241.012207, 232.0], [293.088104, 783.0], [339.091492, 863.0], [339.125488, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 292.1187 Da; putative annotation: N/A; putative formula: C11H21N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340051", "EXTRACTSCAN": "18512", "SCANS": "18512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7920000000-7a5b958c77adbdab8a67"}, "peaks": [[50.943501, 142.0], [51.584702, 128.0], [59.012798, 616.0], [67.526604, 126.0], [69.033401, 185.0], [70.292, 134.0], [71.013, 789.0], [73.028297, 400.0], [75.007599, 299.0], [83.398804, 157.0], [85.028503, 164.0], [87.007599, 203.0], [89.023499, 999.0], [97.028297, 568.0], [99.007698, 354.0], [101.0233, 364.0], [103.002602, 159.0], [113.023499, 337.0], [116.0709, 272.0], [128.033997, 368.0], [130.997406, 383.0], [131.033997, 502.0], [138.091293, 857.0], [139.094696, 592.0], [141.018295, 401.0], [156.102097, 715.0], [157.105896, 759.0], [187.410294, 145.0], [198.076294, 467.0], [200.092407, 254.0], [201.095306, 435.0], [204.676697, 169.0], [243.105606, 174.0], [261.116486, 378.0], [263.076813, 214.0], [291.071808, 480.0], [309.082306, 172.0], [354.256195, 131.0], [441.122589, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 24.048 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340052", "EXTRACTSCAN": "18513", "SCANS": "18513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ds-9443000000-dfdcaa5669e29412855b"}, "peaks": [[59.012798, 919.0], [61.987499, 195.0], [71.012703, 283.0], [73.028198, 197.0], [74.023598, 358.0], [78.958, 313.0], [85.028099, 171.0], [87.007599, 588.0], [89.023399, 426.0], [93.786201, 133.0], [96.968697, 123.0], [97.028297, 190.0], [101.023003, 295.0], [113.023201, 252.0], [125.023102, 166.0], [128.034103, 275.0], [164.070099, 189.0], [170.080704, 139.0], [171.005096, 350.0], [190.050201, 190.0], [201.122101, 170.0], [217.692703, 137.0], [234.373093, 140.0], [245.114502, 999.0], [253.010498, 400.0], [273.063995, 246.0], [323.098694, 272.0], [365.107605, 552.0], [365.157196, 690.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamylmethionine (delta mass: 303.1585 Da; putative annotation: N/A; putative formula: C16H21N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample10_1295_PelletNEG:scan:1275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340053", "EXTRACTSCAN": "18514", "SCANS": "18514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1950000000-82ce3ddedfc8c8dd9f8c"}, "peaks": [[52.597099, 12.0], [56.351501, 15.0], [70.157097, 12.0], [72.308701, 13.0], [73.039703, 97.0], [82.028503, 30.0], [94.214401, 10.0], [105.219398, 12.0], [112.296898, 12.0], [116.070297, 13.0], [128.0345, 999.0], [146.060501, 41.0], [148.042694, 82.0], [167.082001, 166.0], [211.071793, 40.0], [215.086197, 135.0], [220.1082, 14.0], [221.093307, 50.0], [224.819595, 22.0], [224.840302, 14.0], [228.102997, 47.0], [259.075806, 437.0], [259.107391, 16.0], [320.163788, 12.0], [355.175507, 13.0], [389.116608, 12.0], [399.178589, 13.0], [580.243591, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 72.0204 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T2-1-E208_IR002_317:scan:5454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340054", "EXTRACTSCAN": "18515", "SCANS": "18515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9240000000-546786c5c6459db5a0e3"}, "peaks": [[50.6245, 90.0], [54.8395, 98.0], [55.8741, 93.0], [57.032902, 146.0], [59.0121, 187.0], [66.561501, 126.0], [66.605698, 107.0], [71.012199, 177.0], [71.543098, 109.0], [75.006897, 994.0], [85.027901, 220.0], [87.006798, 117.0], [102.551804, 109.0], [116.701599, 124.0], [118.259697, 139.0], [129.0177, 243.0], [207.050003, 236.0], [297.082306, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Gly (delta mass: 26.0153 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340055", "EXTRACTSCAN": "18516", "SCANS": "18516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-1900000000-4c0c7252a5ee385eb330"}, "peaks": [[70.0299, 11.0], [74.024902, 27.0], [78.959396, 18.0], [82.030197, 145.0], [84.045898, 41.0], [85.041199, 121.0], [98.061996, 15.0], [110.0261, 14.0], [111.057701, 27.0], [112.029099, 56.0], [112.041298, 20.0], [113.036903, 39.0], [113.073303, 77.0], [124.040802, 33.0], [128.035797, 62.0], [128.108398, 14.0], [141.067001, 977.0], [167.044693, 48.0], [167.0811, 44.0], [185.054993, 999.0], [229.082703, 173.0], [229.116394, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltyramine (delta mass: 46.0048 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:61:scan:3214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340056", "EXTRACTSCAN": "18517", "SCANS": "18517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-4f0dd9628d801caf6639"}, "peaks": [[75.811096, 13.0], [83.614601, 18.0], [107.051498, 207.0], [119.051399, 25.0], [149.523193, 16.0], [151.086197, 18.0], [178.085403, 999.0], [178.101303, 34.0], [181.075104, 36.0], [204.987396, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 120.0577 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_080:scan:1572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340057", "EXTRACTSCAN": "18518", "SCANS": "18518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9810000000-081f9dbcd422ac37c5e1"}, "peaks": [[57.0336, 709.0], [59.012501, 999.0], [71.013199, 274.0], [72.991997, 705.0], [73.028397, 581.0], [75.008499, 268.0], [83.011597, 256.0], [85.028801, 377.0], [87.0075, 452.0], [95.012199, 293.0], [95.0494, 261.0], [97.028603, 439.0], [97.064499, 263.0], [99.006897, 361.0], [107.048897, 284.0], [109.0644, 626.0], [111.0429, 350.0], [113.0233, 374.0], [115.038696, 304.0], [121.064796, 426.0], [123.080498, 290.0], [125.0588, 421.0], [135.0802, 542.0], [137.058502, 470.0], [137.095993, 343.0], [145.100403, 294.0], [163.073898, 685.0], [163.110596, 458.0], [181.087296, 328.0], [207.102295, 617.0], [246.131195, 245.0], [269.104614, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 102.0319 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_10_T10_NEG:scan:4812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340058", "EXTRACTSCAN": "18519", "SCANS": "18519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-9140000000-5f2e306919d340046e63"}, "peaks": [[54.9356, 132.0], [59.012901, 170.0], [59.013401, 185.0], [59.013802, 142.0], [71.012001, 159.0], [71.012497, 437.0], [71.0131, 743.0], [71.013702, 924.0], [71.014198, 683.0], [71.014801, 382.0], [72.992104, 192.0], [72.992699, 226.0], [72.993202, 189.0], [75.007004, 322.0], [75.007698, 625.0], [75.008301, 904.0], [75.008904, 780.0], [75.009499, 462.0], [75.010101, 168.0], [85.029297, 168.0], [85.029999, 158.0], [89.023201, 167.0], [89.024002, 258.0], [89.024803, 279.0], [89.025597, 217.0], [99.008202, 150.0], [99.009102, 151.0], [101.022797, 149.0], [101.023804, 219.0], [101.024696, 229.0], [101.025703, 170.0], [117.018501, 149.0], [117.019699, 140.0], [147.0289, 186.0], [147.030594, 192.0], [147.032303, 142.0], [167.233002, 130.0], [237.057205, 177.0], [237.060593, 258.0], [237.064102, 265.0], [237.067596, 198.0], [297.071411, 309.0], [297.076202, 651.0], [297.081085, 999.0], [297.085907, 951.0], [297.09079, 590.0], [297.095612, 261.0], [297.149994, 143.0], [297.154907, 166.0], [297.159698, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 378.1156 Da; putative annotation: N/A; putative formula: C28H14N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_2_T10_NEG:scan:4248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340059", "EXTRACTSCAN": "18520", "SCANS": "18520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9300000000-4a832f19aa43fedb9a9a"}, "peaks": [[58.005299, 113.0], [58.005699, 111.0], [59.012402, 141.0], [59.012901, 302.0], [59.013302, 391.0], [59.013699, 291.0], [59.014099, 138.0], [71.011703, 115.0], [71.012299, 392.0], [71.012901, 722.0], [71.013496, 999.0], [71.014, 825.0], [71.014603, 482.0], [71.015198, 158.0], [72.992599, 130.0], [72.993103, 136.0], [85.027603, 178.0], [85.028397, 373.0], [85.029099, 577.0], [85.0299, 578.0], [85.030602, 368.0], [85.031403, 173.0], [87.008301, 153.0], [87.009102, 190.0], [87.009804, 164.0], [89.023102, 135.0], [89.023903, 219.0], [89.024696, 343.0], [89.025497, 192.0], [97.029404, 122.0], [97.030296, 112.0], [101.022697, 137.0], [101.023598, 214.0], [101.024597, 236.0], [101.025597, 186.0], [113.021202, 171.0], [113.0224, 408.0], [113.023499, 663.0], [113.024696, 669.0], [113.025803, 430.0], [113.026901, 209.0], [161.043701, 108.0], [161.0457, 150.0], [161.047607, 140.0], [210.197403, 105.0], [221.060699, 119.0], [221.063797, 179.0], [221.066895, 197.0], [221.070099, 159.0], [392.921906, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 493.4885 Da; putative annotation: N/A; putative formula: C32H63NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "752.511000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:26856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340060", "EXTRACTSCAN": "18521", "SCANS": "18521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-8030040900-2c43f9092e1568d7aac1"}, "peaks": [[59.014, 11.0], [78.959297, 659.0], [79.957497, 16.0], [80.965401, 17.0], [96.969803, 284.0], [241.012604, 247.0], [259.006012, 12.0], [259.023193, 119.0], [572.446716, 13.0], [588.468079, 219.0], [590.456787, 231.0], [616.463196, 13.0], [752.509827, 999.0], [752.658875, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 482.2366 Da; putative annotation: N/A; putative formula: C27H30N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G6_206:scan:1330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340061", "EXTRACTSCAN": "18522", "SCANS": "18522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9300002000-2689e7740208aa199634"}, "peaks": [[55.418701, 248.0], [55.699699, 201.0], [57.371799, 188.0], [58.871799, 253.0], [59.013199, 597.0], [60.5961, 244.0], [71.013199, 700.0], [84.928398, 230.0], [87.361801, 224.0], [88.376198, 239.0], [89.0242, 736.0], [90.087097, 219.0], [91.269302, 221.0], [101.024498, 388.0], [119.035301, 377.0], [119.923103, 239.0], [164.311707, 298.0], [179.0569, 319.0], [289.2323, 264.0], [344.286011, 318.0], [615.2854, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 394.1239 Da; putative annotation: N/A; putative formula: C23H22O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340062", "EXTRACTSCAN": "18523", "SCANS": "18523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9231000000-d064696ff335f18beb44"}, "peaks": [[50.6745, 115.0], [59.012402, 999.0], [63.987301, 110.0], [64.841499, 117.0], [69.2155, 143.0], [71.012299, 453.0], [73.696404, 149.0], [88.358398, 143.0], [89.022903, 283.0], [96.958603, 845.0], [96.968201, 136.0], [98.632202, 136.0], [101.022697, 257.0], [113.022697, 328.0], [131.0336, 209.0], [146.761505, 163.0], [245.120895, 204.0], [248.105499, 528.0], [263.078186, 220.0], [278.115387, 164.0], [293.140503, 219.0], [305.089294, 398.0], [330.5784, 160.0], [337.128113, 217.0], [543.170471, 289.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 279.9677 Da; putative annotation: N/A; putative formula: C4H11O8P3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_18-01:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340063", "EXTRACTSCAN": "18524", "SCANS": "18524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9e-6906000000-8e56a428b2b2138cce0d"}, "peaks": [[59.013199, 336.0], [65.866096, 80.0], [66.218597, 69.0], [67.623901, 67.0], [71.013298, 324.0], [73.029099, 147.0], [73.642502, 84.0], [74.644501, 79.0], [78.402603, 85.0], [85.029099, 105.0], [87.008499, 821.0], [91.912498, 130.0], [96.959999, 89.0], [97.029404, 126.0], [101.024399, 999.0], [102.027802, 104.0], [104.4132, 93.0], [108.489304, 83.0], [113.024399, 198.0], [125.024498, 133.0], [128.506607, 92.0], [132.784897, 81.0], [133.267899, 74.0], [137.155304, 93.0], [143.035095, 999.0], [143.132004, 90.0], [158.865906, 82.0], [161.0457, 152.0], [164.891998, 101.0], [166.087997, 109.0], [197.022293, 135.0], [221.146805, 100.0], [275.703705, 99.0], [283.835114, 95.0], [297.799194, 92.0], [311.504211, 93.0], [347.543091, 102.0], [359.031189, 577.0], [360.035187, 164.0], [361.028809, 233.0], [395.007996, 789.0], [397.005005, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 247.9422 Da; putative annotation: N/A; putative formula: C3N6O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340064", "EXTRACTSCAN": "18525", "SCANS": "18525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600000000-2c13ad357c42c8c8c11e"}, "peaks": [[71.012604, 304.0], [72.015999, 18.0], [72.991898, 31.0], [75.007698, 18.0], [78.957802, 28.0], [82.953102, 76.0], [84.007896, 616.0], [84.949997, 67.0], [85.011299, 19.0], [86.023598, 64.0], [87.007599, 361.0], [88.986702, 19.0], [89.0233, 999.0], [90.026604, 63.0], [99.0075, 11.0], [101.016403, 11.0], [101.0233, 314.0], [102.026703, 18.0], [103.918999, 21.0], [104.926804, 30.0], [113.0233, 231.0], [114.026604, 26.0], [118.965103, 81.0], [119.033897, 477.0], [120.037102, 32.0], [131.0336, 60.0], [143.034195, 84.0], [149.0448, 48.0], [158.924393, 18.0], [161.0448, 127.0], [179.055405, 315.0], [180.059494, 43.0], [195.050598, 21.0], [341.109192, 199.0], [342.112701, 55.0], [343.113892, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 224.1045 Da; putative annotation: N/A; putative formula: C12H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098424_n:scan:916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340065", "EXTRACTSCAN": "18526", "SCANS": "18526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3915500000-5615d4281b60a3458322"}, "peaks": [[50.337502, 67.0], [56.148499, 82.0], [59.012299, 162.0], [66.223701, 61.0], [68.0924, 67.0], [71.0121, 95.0], [73.466698, 64.0], [75.007599, 125.0], [78.957703, 208.0], [84.3265, 76.0], [85.312599, 68.0], [87.043701, 138.0], [89.0224, 101.0], [99.0439, 197.0], [123.0439, 201.0], [125.059196, 127.0], [127.917999, 92.0], [138.030899, 248.0], [139.038605, 103.0], [153.018295, 76.0], [153.054596, 999.0], [161.0233, 83.0], [165.055893, 102.0], [166.025894, 136.0], [167.020004, 179.0], [167.033005, 101.0], [177.054993, 202.0], [178.026199, 159.0], [179.032898, 116.0], [181.049896, 84.0], [193.0504, 321.0], [195.064697, 105.0], [197.044495, 91.0], [204.042496, 85.0], [221.080994, 100.0], [225.040405, 281.0], [358.106201, 175.0], [359.114014, 674.0], [373.129608, 944.0], [389.123505, 500.0], [404.147797, 994.0], [419.176208, 928.0], [419.226288, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 268.0947 Da; putative annotation: N/A; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28RM_BESC-307-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1011:scan:2280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340066", "EXTRACTSCAN": "18527", "SCANS": "18527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9500000000-fefbb6e935b5e33b7588"}, "peaks": [[58.005402, 49.0], [59.013199, 489.0], [61.176998, 43.0], [69.0737, 46.0], [71.013397, 676.0], [73.028999, 157.0], [74.568703, 35.0], [80.2472, 40.0], [85.029198, 79.0], [89.024101, 999.0], [99.008797, 265.0], [99.334297, 53.0], [101.024399, 463.0], [111.0271, 46.0], [113.024399, 54.0], [119.034798, 38.0], [125.0242, 48.0], [131.035004, 161.0], [137.0242, 54.0], [143.0345, 52.0], [149.045303, 680.0], [163.918503, 46.0], [191.056198, 181.0], [193.525101, 39.0], [204.463806, 47.0], [221.066406, 104.0], [243.453003, 40.0], [251.077896, 109.0], [311.097595, 123.0], [373.322296, 44.0], [417.137909, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONIC ACID (delta mass: 14.949 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:9278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340067", "EXTRACTSCAN": "18528", "SCANS": "18528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9800000000-fdd95ef5b7e937da0c87"}, "peaks": [[51.042, 15.0], [51.2057, 17.0], [55.636002, 16.0], [56.931198, 17.0], [57.033298, 128.0], [59.012501, 484.0], [67.017601, 39.0], [69.026398, 17.0], [71.012497, 84.0], [72.991699, 162.0], [73.028, 121.0], [75.007301, 567.0], [78.957703, 41.0], [80.963799, 23.0], [81.343399, 22.0], [84.096603, 18.0], [85.028099, 659.0], [86.031303, 38.0], [87.003304, 13.0], [87.007301, 612.0], [89.023003, 46.0], [92.066101, 19.0], [93.033203, 48.0], [99.007401, 81.0], [101.023102, 55.0], [110.071198, 150.0], [111.000702, 24.0], [111.007401, 999.0], [112.010902, 55.0], [113.034302, 54.0], [117.018204, 84.0], [125.022903, 67.0], [127.0383, 30.0], [129.018204, 225.0], [131.081604, 43.0], [141.000595, 30.0], [144.007797, 44.0], [154.061005, 131.0], [154.997192, 31.0], [156.011505, 24.0], [173.008301, 69.0], [174.991898, 52.0], [191.019394, 101.0], [191.055496, 584.0], [192.022003, 19.0], [192.057693, 34.0], [195.049896, 258.0], [197.9375, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 186.1416 Da; putative annotation: N/A; putative formula: C14H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_074:scan:3588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340068", "EXTRACTSCAN": "18529", "SCANS": "18529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9732000000-f7fc67286319e9574bd4"}, "peaks": [[57.033298, 644.0], [59.012402, 999.0], [71.012901, 218.0], [71.048897, 162.0], [72.992104, 399.0], [73.028, 763.0], [83.0485, 335.0], [85.028397, 278.0], [87.006897, 426.0], [87.043602, 240.0], [96.958801, 173.0], [97.027496, 206.0], [99.043297, 212.0], [111.043404, 240.0], [111.079697, 202.0], [113.021896, 207.0], [113.0588, 175.0], [123.079002, 248.0], [125.059196, 355.0], [137.095093, 264.0], [151.075104, 195.0], [151.110992, 228.0], [153.087494, 215.0], [161.092804, 245.0], [165.090103, 263.0], [177.123703, 187.0], [178.251801, 230.0], [187.110901, 281.0], [189.127396, 308.0], [191.105606, 200.0], [203.106796, 227.0], [203.143402, 227.0], [215.141205, 336.0], [229.159393, 209.0], [231.134796, 221.0], [273.183899, 340.0], [291.192291, 315.0], [300.262787, 177.0], [303.147186, 196.0], [335.180786, 580.0], [379.173889, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 57.0105 Da; putative annotation: N/A; putative formula: C2H4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:8547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340069", "EXTRACTSCAN": "18530", "SCANS": "18530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0940000000-fa3a13f7765c0cd25c54"}, "peaks": [[93.029602, 167.0], [108.018204, 60.0], [109.023102, 30.0], [127.059196, 130.0], [130.038406, 66.0], [145.029495, 208.0], [146.038696, 157.0], [154.037704, 36.0], [155.046906, 54.0], [157.025497, 72.0], [172.048492, 999.0], [173.057404, 228.0], [183.038605, 78.0], [186.030396, 39.0], [199.035095, 81.0], [200.046707, 612.0], [229.0448, 458.0], [229.058594, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 508.2158 Da; putative annotation: N/A; putative formula: C28H28N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340070", "EXTRACTSCAN": "18531", "SCANS": "18531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkm-7907400000-d3f6d66f7e1df46f7a7d"}, "peaks": [[59.012798, 236.0], [71.012802, 288.0], [87.0075, 544.0], [89.0233, 388.0], [99.044098, 942.0], [99.892899, 150.0], [101.023399, 333.0], [101.059601, 417.0], [113.0233, 427.0], [113.059502, 347.0], [115.8209, 135.0], [124.777397, 139.0], [141.054703, 403.0], [143.033905, 170.0], [161.044601, 243.0], [179.055206, 160.0], [180.607407, 142.0], [303.503204, 626.0], [321.934998, 154.0], [323.097595, 552.0], [329.732788, 166.0], [341.108185, 999.0], [423.149689, 993.0], [425.164795, 162.0], [454.183197, 151.0], [465.631805, 167.0], [741.724121, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 85.9397 Da; putative annotation: N/A; putative formula: CH-2N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_94:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340071", "EXTRACTSCAN": "18532", "SCANS": "18532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xv-0292000000-3be0d21882e605aa2126"}, "peaks": [[199.021698, 632.0], [229.103104, 453.0], [243.024994, 777.0], [271.042603, 999.0], [315.042786, 718.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 372.1209 Da; putative annotation: N/A; putative formula: C20H20O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098487_n:scan:1240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340072", "EXTRACTSCAN": "18533", "SCANS": "18533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-1910010000-1b7ec7d837df9b9b84da"}, "peaks": [[51.5369, 21.0], [59.012299, 159.0], [64.242599, 23.0], [64.931396, 27.0], [65.889999, 28.0], [67.230698, 31.0], [69.940102, 24.0], [71.012199, 73.0], [85.028099, 56.0], [87.007202, 26.0], [89.0233, 34.0], [101.022903, 73.0], [105.7761, 28.0], [111.0802, 277.0], [113.022903, 31.0], [121.028297, 45.0], [123.043701, 46.0], [125.0597, 35.0], [137.023407, 45.0], [138.031693, 38.0], [145.085999, 29.0], [151.038498, 42.0], [153.054703, 284.0], [154.057404, 37.0], [155.070404, 806.0], [165.054504, 54.0], [181.014206, 111.0], [182.021194, 93.0], [183.0289, 168.0], [193.050598, 31.0], [195.065002, 66.0], [196.037796, 40.0], [197.045105, 999.0], [197.081894, 50.0], [198.048096, 78.0], [199.050293, 39.0], [225.0392, 41.0], [227.070999, 450.0], [227.091995, 36.0], [239.056503, 52.0], [241.089203, 52.0], [252.175201, 31.0], [327.073303, 50.0], [328.0495, 34.0], [341.087311, 239.0], [431.704193, 32.0], [569.260986, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 355.9545 Da; putative annotation: N/A; putative formula: C9H13N2O3PS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340073", "EXTRACTSCAN": "18534", "SCANS": "18534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6900000000-da64347a43d3afae713f"}, "peaks": [[59.012501, 613.0], [61.987, 90.0], [62.962799, 94.0], [71.012497, 271.0], [72.991699, 109.0], [73.028198, 99.0], [75.007401, 200.0], [78.957603, 303.0], [79.955803, 96.0], [83.012398, 88.0], [85.028, 197.0], [87.007301, 501.0], [88.039001, 89.0], [89.023003, 372.0], [96.958702, 999.0], [96.968201, 581.0], [100.039001, 89.0], [101.023003, 307.0], [113.023102, 372.0], [113.034401, 98.0], [115.002403, 129.0], [119.0336, 95.0], [120.011002, 77.0], [124.006104, 350.0], [124.990196, 234.0], [126.018303, 124.0], [128.033905, 83.0], [130.049606, 92.0], [131.033997, 137.0], [138.021896, 108.0], [139.006104, 81.0], [143.044907, 308.0], [144.029099, 156.0], [145.097107, 240.0], [149.044403, 592.0], [152.994904, 79.0], [154.927307, 89.0], [155.045105, 154.0], [161.044495, 107.0], [166.016998, 376.0], [176.037796, 143.0], [177.039703, 208.0], [179.055405, 419.0], [182.048203, 307.0], [186.051102, 88.0], [188.102997, 84.0], [193.035995, 113.0], [199.036804, 240.0], [232.082001, 92.0], [300.039215, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1265.691 Da; putative annotation: N/A; putative formula: C76H83N17O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1573.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SFG-WM_n:scan:4438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340074", "EXTRACTSCAN": "18535", "SCANS": "18535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6890000000-e3cd6c6798fa6f7c1054"}, "peaks": [[83.012802, 85.0], [85.028397, 33.0], [87.002197, 44.0], [87.007896, 683.0], [88.011002, 24.0], [89.0233, 89.0], [100.039299, 53.0], [101.023399, 117.0], [108.044701, 22.0], [112.039497, 49.0], [113.0233, 137.0], [119.033798, 44.0], [126.054901, 104.0], [138.055099, 43.0], [142.050003, 150.0], [143.034195, 64.0], [150.055298, 32.0], [152.297195, 19.0], [154.050003, 216.0], [155.0522, 21.0], [161.044693, 36.0], [168.065704, 64.0], [170.045395, 43.0], [179.055099, 44.0], [184.060699, 24.0], [202.073807, 28.0], [272.078888, 24.0], [281.248596, 88.0], [290.087799, 999.0], [291.090607, 169.0], [303.231903, 28.0], [305.014709, 29.0], [305.050201, 59.0], [364.119202, 26.0], [813.919373, 27.0], [917.666199, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 208.0369 Da; putative annotation: N/A; putative formula: C10H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.HWS3_neg:scan:2740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340075", "EXTRACTSCAN": "18536", "SCANS": "18536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0901000000-73e08cdbf316aad705f4"}, "peaks": [[134.037201, 610.0], [135.040604, 56.0], [149.060806, 91.0], [178.026993, 87.0], [193.050507, 999.0], [194.053894, 109.0], [195.056793, 11.0], [355.103394, 192.0], [356.106903, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 662.3908 Da; putative annotation: N/A; putative formula: C43H54N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.426000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:2852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340076", "EXTRACTSCAN": "18537", "SCANS": "18537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kbf-0931211170-7bf96772808ef572a5a5"}, "peaks": [[100.813599, 72.0], [101.025803, 138.0], [103.003304, 173.0], [113.023499, 120.0], [113.054298, 90.0], [113.110298, 102.0], [124.868599, 96.0], [131.037598, 144.0], [153.804001, 72.0], [175.026794, 188.0], [190.024902, 81.0], [193.036499, 999.0], [198.4077, 72.0], [223.911606, 96.0], [225.0784, 162.0], [242.266006, 96.0], [248.958206, 197.0], [249.061493, 144.0], [276.108795, 135.0], [284.031311, 132.0], [327.12851, 153.0], [337.096191, 138.0], [378.9263, 111.0], [423.472809, 123.0], [425.108307, 176.0], [428.266998, 93.0], [474.986511, 96.0], [491.115112, 132.0], [502.0513, 114.0], [531.577209, 78.0], [537.186218, 135.0], [614.323975, 81.0], [615.34967, 117.0], [617.648987, 102.0], [682.122314, 105.0], [707.678711, 78.0], [714.250488, 105.0], [729.252075, 78.0], [770.666626, 78.0], [819.135681, 150.0], [840.376709, 123.0], [851.413574, 75.0], [853.390808, 413.0], [854.339783, 84.0], [854.383606, 156.0], [854.477905, 93.0], [855.172485, 162.0], [855.404114, 601.0], [855.518799, 120.0], [855.579285, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 233.0657 Da; putative annotation: N/A; putative formula: C8H15N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_C1-C12_NEG:scan:2113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340077", "EXTRACTSCAN": "18538", "SCANS": "18538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1980000000-7c251a5b70339b18e772"}, "peaks": [[54.869099, 37.0], [58.725601, 36.0], [75.780098, 40.0], [92.842796, 39.0], [99.0513, 31.0], [100.567596, 33.0], [104.648903, 33.0], [117.940102, 34.0], [127.329597, 36.0], [134.037201, 57.0], [135.044907, 36.0], [139.842407, 41.0], [140.694504, 36.0], [145.152298, 35.0], [148.115295, 41.0], [149.061005, 41.0], [151.064194, 36.0], [173.521103, 560.0], [181.085297, 33.0], [183.8479, 40.0], [193.051102, 185.0], [208.440201, 38.0], [210.076599, 999.0], [211.081406, 60.0], [217.036606, 46.0], [232.059799, 63.0], [398.453186, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 176.0892 Da; putative annotation: N/A; putative formula: C8H18P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060085:scan:3508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340078", "EXTRACTSCAN": "18539", "SCANS": "18539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0900000000-437ac4dd8e7494903fe6"}, "peaks": [[103.283302, 16.0], [113.0121, 434.0], [124.0336, 11.0], [139.1548, 23.0], [156.809097, 11.0], [174.950302, 655.0], [176.121399, 11.0], [185.066498, 999.0], [186.228394, 15.0], [193.092194, 86.0], [231.109802, 20.0], [314.672607, 21.0], [317.072998, 17.0], [318.343109, 12.0], [325.168915, 12.0], [342.105408, 10.0], [343.162811, 27.0], [344.26709, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 401.2377 Da; putative annotation: N/A; putative formula: C26H32N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_RC10_01_8484:scan:408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340079", "EXTRACTSCAN": "18540", "SCANS": "18540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0910320000-bbc91fcc175cf5e9e505"}, "peaks": [[71.015099, 17.0], [71.280502, 17.0], [72.994797, 37.0], [73.0327, 14.0], [85.0308, 29.0], [89.024902, 45.0], [101.028603, 28.0], [103.001198, 22.0], [111.329803, 20.0], [113.026001, 346.0], [114.029602, 14.0], [125.024101, 14.0], [127.041496, 85.0], [129.019104, 52.0], [131.035797, 114.0], [133.013794, 75.0], [143.035706, 28.0], [145.048203, 21.0], [145.225204, 36.0], [149.047104, 30.0], [157.013107, 37.0], [163.026703, 26.0], [175.028305, 53.0], [193.036407, 999.0], [194.039902, 27.0], [247.078903, 36.0], [259.080292, 15.0], [260.084198, 14.0], [265.152405, 17.0], [273.099915, 152.0], [277.088989, 16.0], [319.104004, 14.0], [326.157288, 15.0], [338.183289, 33.0], [347.200287, 15.0], [373.262604, 14.0], [394.208191, 18.0], [415.446991, 22.0], [423.148987, 64.0], [439.321808, 600.0], [440.325287, 35.0], [481.332214, 44.0], [501.325806, 20.0], [541.245483, 31.0], [550.213989, 31.0], [550.246704, 51.0], [550.761414, 16.0], [571.260193, 246.0], [571.313599, 21.0], [571.756287, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 119.8891 Da; putative annotation: N/A; putative formula: CH-1O-1P3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.924000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340080", "EXTRACTSCAN": "18541", "SCANS": "18541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9510000000-aaa70aa31683131c38e9"}, "peaks": [[59.012299, 119.0], [71.012398, 29.0], [72.9916, 101.0], [73.027901, 23.0], [74.023399, 17.0], [78.957497, 999.0], [85.027702, 25.0], [89.022697, 33.0], [92.9263, 68.0], [94.923401, 172.0], [96.920403, 48.0], [96.967903, 79.0], [101.022598, 26.0], [103.001999, 46.0], [104.033401, 28.0], [113.022697, 99.0], [116.970703, 284.0], [124.0056, 16.0], [131.033203, 39.0], [132.944702, 40.0], [133.012497, 12.0], [136.915604, 16.0], [141.014801, 29.0], [154.927002, 17.0], [155.014099, 18.0], [175.023499, 15.0], [176.910507, 22.0], [193.033493, 390.0], [214.889893, 38.0], [214.969406, 13.0], [220.897995, 17.0], [236.866302, 30.0], [238.908905, 46.0], [252.838806, 29.0], [294.8302, 110.0], [312.797211, 20.0], [312.927795, 23.0], [312.992096, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 660.425 Da; putative annotation: N/A; putative formula: C39H56N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.481000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:5076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340081", "EXTRACTSCAN": "18542", "SCANS": "18542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9810000000-c50c22595489a7e33ad5"}, "peaks": [[59.012699, 999.0], [59.9655, 125.0], [71.013, 431.0], [73.028603, 167.0], [78.081596, 122.0], [81.432999, 106.0], [85.028603, 423.0], [89.023499, 327.0], [92.8423, 104.0], [94.169296, 110.0], [101.023201, 846.0], [101.153801, 121.0], [113.023598, 438.0], [124.015999, 170.0], [129.008896, 115.0], [139.106903, 109.0], [161.0448, 554.0], [171.7892, 117.0], [179.405304, 121.0], [196.516098, 115.0], [225.1241, 211.0], [225.144608, 168.0], [274.864899, 131.0], [305.522095, 121.0], [440.143494, 124.0], [751.458313, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 74.0336 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-B-CC:scan:6300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340082", "EXTRACTSCAN": "18543", "SCANS": "18543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9400000000-c1951e26c1255cbaaebe"}, "peaks": [[57.6157, 34.0], [59.012299, 999.0], [60.732399, 39.0], [71.012299, 479.0], [73.028, 304.0], [73.059097, 38.0], [83.012398, 147.0], [85.027901, 90.0], [89.023003, 105.0], [92.109299, 105.0], [101.023003, 528.0], [111.007599, 167.0], [113.023003, 146.0], [120.978203, 43.0], [131.033905, 81.0], [141.015793, 82.0], [155.0336, 66.0], [161.044601, 59.0], [173.008102, 95.0], [211.050705, 46.0], [290.739105, 46.0], [378.260498, 51.0], [384.258606, 55.0], [403.91571, 46.0], [435.109711, 45.0], [645.98999, 53.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 118.0246 Da; putative annotation: N/A; putative formula: C8H6O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340083", "EXTRACTSCAN": "18544", "SCANS": "18544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1910000000-d7234e49a6479decd288"}, "peaks": [[50.2472, 60.0], [56.912899, 46.0], [56.9473, 58.0], [64.492798, 54.0], [70.920097, 41.0], [71.590897, 34.0], [78.161697, 38.0], [84.563202, 48.0], [91.230698, 40.0], [92.7295, 51.0], [103.881798, 34.0], [108.023399, 53.0], [109.030701, 57.0], [109.994598, 51.0], [119.099899, 61.0], [123.010399, 168.0], [123.917297, 38.0], [126.002296, 74.0], [127.324501, 30.0], [135.091995, 38.0], [136.786194, 40.0], [137.023102, 95.0], [138.0289, 512.0], [139.036301, 98.0], [141.092102, 50.0], [149.020294, 124.0], [151.908997, 63.0], [152.043701, 64.0], [153.054504, 999.0], [153.275604, 30.0], [153.9776, 56.0], [161.220306, 43.0], [161.431305, 30.0], [163.140198, 33.0], [167.038605, 151.0], [168.406097, 58.0], [173.018295, 38.0], [183.090607, 38.0], [196.034302, 88.0], [197.053406, 60.0], [197.185593, 34.0], [198.035004, 68.0], [212.067398, 187.0], [213.062195, 76.0], [225.367996, 31.0], [227.097, 36.0], [228.044601, 66.0], [253.591293, 43.0], [263.011902, 40.0], [271.0914, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-L-gulonic acid (delta mass: 174.0889 Da; putative annotation: N/A; putative formula: C8H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_1:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340084", "EXTRACTSCAN": "18545", "SCANS": "18545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi9-9823000000-52ab0e516e3309ff96ce"}, "peaks": [[57.033501, 245.0], [59.012901, 630.0], [71.012802, 457.0], [72.992104, 260.0], [73.028503, 234.0], [75.007797, 478.0], [81.0336, 94.0], [83.012901, 132.0], [83.049896, 91.0], [85.028503, 733.0], [87.008003, 236.0], [89.023399, 114.0], [95.012802, 117.0], [97.028503, 122.0], [99.007797, 87.0], [99.044403, 108.0], [101.023399, 255.0], [103.002701, 997.0], [109.028503, 199.0], [111.044197, 113.0], [112.039497, 86.0], [113.023399, 334.0], [121.065002, 98.0], [123.044502, 113.0], [124.0392, 109.0], [125.024002, 96.0], [127.039497, 210.0], [129.018707, 287.0], [135.080307, 87.0], [162.838501, 104.0], [173.096802, 144.0], [177.076294, 248.0], [189.091995, 93.0], [191.091904, 401.0], [191.107101, 93.0], [217.088104, 107.0], [217.123901, 130.0], [219.677704, 295.0], [235.097107, 98.0], [247.130707, 157.0], [257.113708, 165.0], [261.117493, 86.0], [279.088593, 102.0], [279.127991, 145.0], [305.1091, 94.0], [323.078003, 121.0], [323.119812, 324.0], [331.149597, 173.0], [349.102295, 86.0], [367.109985, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 244.1464 Da; putative annotation: N/A; putative formula: C16H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340085", "EXTRACTSCAN": "18546", "SCANS": "18546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-9342100000-77c175b93482576badf3"}, "peaks": [[55.641998, 41.0], [57.0331, 69.0], [58.047001, 43.0], [59.012501, 435.0], [63.2365, 36.0], [71.012199, 364.0], [72.991501, 158.0], [73.028, 74.0], [75.007202, 157.0], [81.781403, 40.0], [85.027802, 587.0], [87.007401, 130.0], [89.022903, 170.0], [95.012604, 138.0], [96.958504, 268.0], [99.007202, 241.0], [101.995102, 49.0], [103.002403, 74.0], [113.022903, 561.0], [115.001999, 109.0], [117.017998, 111.0], [129.0177, 57.0], [148.4431, 45.0], [149.095596, 122.0], [157.848297, 42.0], [175.024902, 66.0], [217.083893, 94.0], [217.158905, 212.0], [261.073486, 63.0], [261.149811, 999.0], [369.173615, 771.0], [375.4729, 49.0], [437.182587, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 30.0098 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340086", "EXTRACTSCAN": "18547", "SCANS": "18547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-3900000000-a2ff200a5974276ced9c"}, "peaks": [[51.6535, 47.0], [57.033501, 144.0], [59.012699, 314.0], [71.012703, 68.0], [72.992104, 55.0], [73.028503, 149.0], [74.258202, 43.0], [83.049103, 323.0], [85.028397, 97.0], [85.205498, 45.0], [87.044098, 59.0], [93.748299, 43.0], [101.0233, 104.0], [107.8517, 44.0], [114.425003, 42.0], [115.039001, 782.0], [118.991501, 322.0], [119.0494, 69.0], [127.0392, 340.0], [133.0495, 762.0], [135.761002, 49.0], [140.545807, 50.0], [145.032303, 70.0], [145.0495, 238.0], [162.892593, 53.0], [163.039795, 80.0], [163.060196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 400.1739 Da; putative annotation: N/A; putative formula: C22H29N2OPS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096912_n:scan:1107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340087", "EXTRACTSCAN": "18548", "SCANS": "18548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-242550c25eb5afea9b3b"}, "peaks": [[59.012402, 32.0], [71.012299, 36.0], [83.0121, 14.0], [85.027702, 15.0], [95.012001, 13.0], [101.023102, 34.0], [109.027802, 18.0], [111.007301, 19.0], [113.022697, 16.0], [121.028099, 53.0], [123.007202, 23.0], [127.002502, 12.0], [136.986496, 15.0], [137.023193, 69.0], [138.030899, 54.0], [139.002197, 22.0], [145.085602, 22.0], [153.017899, 10.0], [153.054596, 235.0], [166.0625, 220.0], [166.997696, 13.0], [181.013306, 89.0], [181.086105, 266.0], [182.021103, 105.0], [183.029404, 52.0], [196.037094, 27.0], [197.0448, 999.0], [211.059998, 15.0], [225.040207, 37.0], [239.056305, 22.0], [281.066803, 15.0], [326.063385, 11.0], [341.088593, 24.0], [415.124115, 45.0], [597.220093, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 163.0566 Da; putative annotation: N/A; putative formula: C8H9N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF84_NEG:scan:4205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340088", "EXTRACTSCAN": "18549", "SCANS": "18549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h91-9600000000-ba1ef17c257e5a34f977"}, "peaks": [[54.605499, 42.0], [55.344299, 36.0], [58.2957, 39.0], [58.552799, 37.0], [62.055698, 45.0], [67.983498, 39.0], [71.013298, 736.0], [72.016701, 208.0], [73.028999, 831.0], [74.032303, 252.0], [74.396103, 47.0], [81.033798, 82.0], [83.013397, 220.0], [84.016403, 153.0], [85.028801, 61.0], [87.008003, 102.0], [89.023804, 482.0], [90.027, 170.0], [95.0131, 54.0], [96.016502, 55.0], [97.0289, 854.0], [97.756104, 45.0], [98.032204, 493.0], [101.023804, 999.0], [102.0271, 422.0], [110.380898, 45.0], [113.023804, 321.0], [114.0271, 219.0], [115.0392, 154.0], [115.926697, 45.0], [116.042702, 56.0], [119.033997, 51.0], [125.023697, 94.0], [126.026802, 84.0], [131.0336, 68.0], [143.033997, 135.0], [144.037506, 96.0], [161.044693, 355.0], [161.218002, 46.0], [162.047897, 385.0], [163.508301, 43.0], [179.054901, 149.0], [180.058105, 85.0], [186.799393, 48.0], [189.940399, 47.0], [222.0681, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 138.0682 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:1112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340089", "EXTRACTSCAN": "18550", "SCANS": "18550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9846000000-f4362791683d4f78ddb2"}, "peaks": [[57.0336, 129.0], [59.012798, 187.0], [69.0336, 124.0], [71.012901, 186.0], [72.991997, 543.0], [73.028503, 230.0], [75.007698, 307.0], [79.9562, 116.0], [80.963898, 104.0], [83.049202, 117.0], [85.028603, 254.0], [87.007896, 464.0], [87.043999, 159.0], [95.049103, 137.0], [97.064796, 120.0], [99.044197, 158.0], [101.023598, 202.0], [109.064697, 113.0], [111.044197, 117.0], [113.0233, 225.0], [113.059898, 124.0], [115.039101, 93.0], [121.064903, 170.0], [123.044403, 118.0], [123.080803, 135.0], [125.060097, 139.0], [127.038696, 109.0], [135.0811, 104.0], [137.060104, 214.0], [139.039001, 114.0], [139.075699, 124.0], [140.033707, 119.0], [149.095993, 126.0], [151.076096, 189.0], [153.054092, 108.0], [163.076401, 100.0], [165.091599, 107.0], [193.086899, 142.0], [207.102005, 99.0], [209.080902, 108.0], [219.259094, 321.0], [219.285904, 338.0], [269.103912, 225.0], [287.111786, 231.0], [287.146515, 130.0], [295.128387, 185.0], [303.139313, 149.0], [313.093811, 342.0], [331.100006, 999.0], [331.144287, 752.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 848.4541 Da; putative annotation: (2S,3R,4R,5R,6S)-2-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-2-[(2R,4'S,7'S,8'R,9'S,13'R,14'R,16'R)-7',9',13'-trimethyl-5-methylidene-16'-{[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0,?.0?,?.0,?]icosan]-18'-eneoxy]oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol; putative formula: C45H68O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1009.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340090", "EXTRACTSCAN": "18551", "SCANS": "18551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9600000000-7050a58e2d560a24eb68"}, "peaks": [[71.012299, 999.0], [72.991501, 259.0], [73.028, 366.0], [75.007401, 441.0], [75.115402, 123.0], [75.522102, 120.0], [83.012299, 166.0], [85.027901, 870.0], [87.007301, 323.0], [89.022903, 320.0], [95.012497, 252.0], [99.007202, 571.0], [101.022903, 659.0], [102.805397, 146.0], [112.014999, 160.0], [112.088898, 121.0], [113.0233, 660.0], [115.038597, 282.0], [121.501801, 144.0], [131.033798, 246.0], [143.033798, 314.0], [153.0159, 151.0], [154.994797, 226.0], [166.793793, 144.0], [197.005905, 150.0], [376.885498, 156.0], [378.719299, 159.0], [612.866272, 149.0], [732.492676, 154.0], [788.372498, 138.0], [899.387878, 141.0], [941.518616, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 187.9433 Da; putative annotation: N/A; putative formula: C7H2Cl2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340091", "EXTRACTSCAN": "18552", "SCANS": "18552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-7598000000-2c07630faf0af5f75b90"}, "peaks": [[57.0336, 45.0], [59.012798, 511.0], [69.033401, 39.0], [71.012802, 207.0], [71.049004, 41.0], [72.991997, 79.0], [73.028397, 66.0], [75.0075, 42.0], [83.049103, 47.0], [85.028297, 107.0], [87.007698, 86.0], [89.0233, 175.0], [97.028397, 61.0], [97.064598, 34.0], [99.043999, 45.0], [101.023399, 143.0], [109.064903, 55.0], [111.0439, 74.0], [113.023399, 120.0], [119.033997, 39.0], [123.044296, 56.0], [125.023201, 35.0], [127.039001, 42.0], [135.080597, 41.0], [137.059998, 55.0], [149.096497, 37.0], [159.948105, 41.0], [160.955902, 243.0], [162.952896, 165.0], [163.076096, 40.0], [191.106995, 39.0], [203.938004, 50.0], [204.945908, 786.0], [205.949707, 61.0], [206.9431, 535.0], [218.961502, 35.0], [219.231796, 88.0], [246.957108, 174.0], [248.9543, 117.0], [261.148895, 48.0], [302.911102, 36.0], [306.978485, 81.0], [307.1203, 37.0], [308.975708, 39.0], [323.151703, 45.0], [325.127808, 48.0], [325.166107, 35.0], [366.999603, 999.0], [367.139313, 125.0], [367.21701, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 162.0431 Da; putative annotation: N/A; putative formula: C8H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:4815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340092", "EXTRACTSCAN": "18553", "SCANS": "18553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-4060900000-9346bb6d1ee50058d890"}, "peaks": [[71.013496, 20.0], [80.964798, 68.0], [96.959999, 317.0], [97.029198, 21.0], [99.008698, 37.0], [101.0243, 29.0], [143.034698, 19.0], [152.986603, 19.0], [169.013794, 11.0], [180.981293, 15.0], [222.992401, 12.0], [241.002396, 710.0], [300.997803, 27.0], [421.066193, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 208.0586 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340093", "EXTRACTSCAN": "18554", "SCANS": "18554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02g9-9820000000-34769b3bc56ed8a09b96"}, "peaks": [[53.5891, 27.0], [59.0126, 509.0], [69.8862, 29.0], [71.012604, 602.0], [73.028297, 134.0], [75.0075, 132.0], [83.012604, 65.0], [85.028297, 183.0], [85.174004, 28.0], [87.0075, 76.0], [88.216797, 26.0], [88.9869, 25.0], [89.023201, 999.0], [93.054604, 29.0], [101.023201, 516.0], [110.563698, 29.0], [113.019203, 46.0], [113.023201, 654.0], [115.038902, 32.0], [119.033798, 163.0], [126.6362, 27.0], [129.018295, 50.0], [131.033997, 303.0], [138.174606, 29.0], [139.038803, 28.0], [143.034195, 55.0], [149.044601, 454.0], [161.044495, 159.0], [164.922806, 30.0], [179.055603, 133.0], [191.055298, 124.0], [198.758804, 29.0], [215.834, 385.0], [215.847198, 228.0], [221.066193, 141.0], [230.160797, 39.0], [264.609894, 31.0], [311.098907, 59.0], [320.755615, 26.0], [351.810211, 32.0], [357.103912, 29.0], [357.436188, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 79.9489 Da; putative annotation: N/A; putative formula: HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:2505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340094", "EXTRACTSCAN": "18555", "SCANS": "18555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-3193000000-6bea01dfe2aec2cc3dec"}, "peaks": [[78.959, 130.0], [96.968803, 464.0], [158.924393, 208.0], [223.001099, 120.0], [241.014008, 999.0], [259.028412, 333.0], [320.979889, 119.0], [338.985413, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 393.0731 Da; putative annotation: N/A; putative formula: C14H19NO10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_41RZM_BESC-360-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run557:scan:3467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340095", "EXTRACTSCAN": "18556", "SCANS": "18556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0021090000-e9bb3e440c27f762140f"}, "peaks": [[202.078796, 319.0], [271.097687, 78.0], [283.097687, 72.0], [313.108185, 123.0], [383.280304, 71.0], [509.151215, 39.0], [536.142883, 48.0], [537.145996, 533.0], [564.138306, 42.0], [565.140808, 999.0], [569.172424, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 783.2518 Da; putative annotation: N/A; putative formula: C34H45N3O16S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340096", "EXTRACTSCAN": "18557", "SCANS": "18557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0239-5920000000-56e8cb14497e963c15a5"}, "peaks": [[71.012703, 580.0], [73.028397, 244.0], [85.028397, 389.0], [89.023201, 507.0], [101.0233, 442.0], [113.0233, 999.0], [124.373703, 141.0], [128.034393, 454.0], [131.034195, 646.0], [149.044205, 340.0], [221.182404, 347.0], [234.952194, 172.0], [235.045105, 157.0], [261.158813, 158.0], [263.077087, 170.0], [552.384216, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salbutamol - 30.0 eV (delta mass: 55.0304 Da; putative annotation: N/A; putative formula: HN5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:5119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340097", "EXTRACTSCAN": "18558", "SCANS": "18558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2490000000-cb4c0c56bea9ebce05a4"}, "peaks": [[59.0116, 98.0], [63.958599, 84.0], [66.033096, 84.0], [71.013901, 84.0], [73.061996, 84.0], [84.983299, 84.0], [87.007301, 84.0], [88.034203, 84.0], [89.015297, 84.0], [91.044899, 84.0], [96.074203, 84.0], [101.018204, 84.0], [113.021301, 98.0], [119.013802, 98.0], [120.046402, 84.0], [126.996498, 98.0], [130.087601, 98.0], [131.089798, 98.0], [138.016098, 84.0], [141.0224, 84.0], [147.0401, 84.0], [151.001404, 84.0], [152.042801, 84.0], [153.026993, 84.0], [155.004898, 84.0], [157.011307, 84.0], [161.044998, 98.0], [183.055496, 84.0], [192.119095, 197.0], [193.113907, 98.0], [196.901596, 98.0], [209.072403, 197.0], [214.916504, 295.0], [217.037598, 98.0], [218.094894, 197.0], [220.143997, 999.0], [220.694901, 84.0], [221.146103, 492.0], [232.921204, 394.0], [236.097794, 394.0], [237.915207, 84.0], [238.036606, 84.0], [238.698395, 84.0], [241.551407, 84.0], [249.003906, 84.0], [251.153107, 84.0], [274.869293, 98.0], [275.102386, 98.0], [293.040985, 98.0], [293.144409, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 180.0427 Da; putative annotation: N/A; putative formula: C2H8N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_G12:scan:582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340098", "EXTRACTSCAN": "18559", "SCANS": "18559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-3960000000-48c14baba650dbd21701"}, "peaks": [[60.704498, 120.0], [71.013397, 197.0], [88.464302, 117.0], [89.024399, 152.0], [101.0243, 131.0], [153.019196, 238.0], [171.583694, 155.0], [197.045502, 999.0], [239.055801, 907.0], [269.070587, 147.0], [348.343811, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Etilefrine (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:3355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340099", "EXTRACTSCAN": "18560", "SCANS": "18560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01c0-6910000000-bc76f9aa42ce45e47152"}, "peaks": [[66.030899, 20.0], [66.0336, 999.0], [67.468498, 21.0], [81.020699, 18.0], [83.012497, 17.0], [94.028503, 57.0], [96.044197, 83.0], [96.080597, 11.0], [99.080299, 25.0], [108.008003, 11.0], [122.023598, 11.0], [123.031403, 460.0], [124.0392, 119.0], [138.091507, 49.0], [152.106995, 19.0], [162.091797, 13.0], [178.086304, 40.0], [180.102203, 936.0], [224.092407, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 156.0943 Da; putative annotation: N/A; putative formula: C12H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ140_neg_1:scan:1055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340100", "EXTRACTSCAN": "18561", "SCANS": "18561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bj-9720010000-728a3523a224ab6baa08"}, "peaks": [[57.0336, 230.0], [59.013, 567.0], [69.0336, 202.0], [71.012703, 405.0], [71.049103, 180.0], [72.992104, 504.0], [73.0289, 342.0], [75.007896, 182.0], [85.028503, 339.0], [87.007797, 430.0], [93.033798, 186.0], [95.049599, 206.0], [96.959198, 999.0], [96.965202, 166.0], [97.064796, 180.0], [99.007301, 219.0], [101.023804, 200.0], [107.049698, 161.0], [109.065102, 211.0], [111.043999, 285.0], [113.023399, 211.0], [121.065399, 278.0], [123.044296, 189.0], [125.023003, 269.0], [133.065704, 199.0], [135.080704, 187.0], [147.080994, 196.0], [153.195801, 163.0], [155.786804, 166.0], [157.050598, 185.0], [163.075897, 275.0], [169.178299, 164.0], [173.096207, 276.0], [175.112, 213.0], [179.014496, 180.0], [185.0979, 177.0], [215.071198, 207.0], [225.139801, 322.0], [225.162003, 337.0], [228.478699, 178.0], [242.0952, 166.0], [271.095001, 172.0], [303.156403, 165.0], [359.418488, 172.0], [481.13681, 200.0], [512.42688, 158.0], [525.141907, 700.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethoxy-4-hydroxycinnamic acid (delta mass: 179.0068 Da; putative annotation: N/A; putative formula: C4H5NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_14_st2a_FR_0h_5ul_ddms2:scan:3352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340101", "EXTRACTSCAN": "18562", "SCANS": "18562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1950000000-8562d0b3a29fca0fba30"}, "peaks": [[50.647999, 12.0], [51.188, 13.0], [55.717201, 11.0], [61.9874, 45.0], [71.012901, 235.0], [71.014099, 16.0], [93.033798, 25.0], [115.002899, 101.0], [118.901604, 13.0], [121.028702, 265.0], [124.258499, 12.0], [131.692505, 14.0], [132.020996, 16.0], [147.044601, 59.0], [149.023697, 652.0], [150.493607, 14.0], [157.868607, 12.0], [164.047302, 509.0], [165.980301, 16.0], [169.050095, 14.0], [179.071304, 30.0], [190.223801, 12.0], [208.037506, 62.0], [215.064804, 15.0], [217.353394, 43.0], [223.061096, 999.0], [235.476196, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D135_NEG:scan:2447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340102", "EXTRACTSCAN": "18563", "SCANS": "18563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rt-1900000000-fc2b2938ba8de8f91905"}, "peaks": [[52.136101, 37.0], [60.728802, 36.0], [74.660698, 30.0], [81.285896, 34.0], [82.029099, 34.0], [83.013298, 46.0], [83.874802, 36.0], [86.024002, 120.0], [92.049698, 86.0], [94.029297, 261.0], [107.049202, 73.0], [108.021004, 251.0], [109.0289, 262.0], [114.055397, 661.0], [123.043999, 44.0], [134.060303, 807.0], [135.044006, 104.0], [143.771896, 37.0], [148.763596, 35.0], [148.787201, 52.0], [148.810501, 45.0], [148.820908, 32.0], [152.070496, 120.0], [152.402893, 36.0], [190.832306, 38.0], [196.050797, 54.0], [196.060501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 339.0982 Da; putative annotation: N/A; putative formula: C17H9N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340103", "EXTRACTSCAN": "18564", "SCANS": "18564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3900000000-c618e440371863a32761"}, "peaks": [[51.175301, 23.0], [51.210602, 25.0], [59.013599, 70.0], [69.884399, 33.0], [71.013603, 116.0], [71.268799, 26.0], [73.029404, 148.0], [76.409103, 30.0], [79.273804, 26.0], [82.430298, 31.0], [87.0084, 43.0], [89.0242, 155.0], [92.0616, 58.0], [94.214203, 29.0], [97.029404, 149.0], [101.024399, 431.0], [101.921097, 30.0], [107.621101, 28.0], [113.024498, 134.0], [115.040398, 68.0], [119.034798, 56.0], [129.018906, 31.0], [143.034897, 179.0], [148.033997, 21.0], [148.043793, 999.0], [148.055893, 63.0], [158.553101, 29.0], [161.045395, 598.0], [162.127502, 29.0], [179.056396, 109.0], [181.751007, 37.0], [207.052307, 75.0], [268.36969, 35.0], [291.072113, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 34:0 (delta mass: 179.0336 Da; putative annotation: N/A; putative formula: H5N9OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.522000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_01:scan:34110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340104", "EXTRACTSCAN": "18565", "SCANS": "18565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o1-0290000400-09b834ae06c7dd5a1e17"}, "peaks": [[196.038406, 766.0], [255.236206, 999.0], [281.247314, 396.0], [281.25, 863.0], [281.540497, 106.0], [716.495178, 669.0], [716.507874, 524.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 252.1719 Da; putative annotation: N/A; putative formula: C15H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F12:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340105", "EXTRACTSCAN": "18566", "SCANS": "18566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-6950000000-d06558bf49edd0ab7417"}, "peaks": [[59.013199, 30.0], [71.013199, 232.0], [73.0289, 49.0], [83.013496, 33.0], [85.029297, 94.0], [87.0448, 889.0], [95.427101, 26.0], [101.024101, 177.0], [101.060799, 34.0], [113.024399, 195.0], [123.008598, 75.0], [124.016502, 325.0], [138.032303, 158.0], [139.0401, 694.0], [161.045593, 141.0], [165.1586, 32.0], [207.1754, 66.0], [225.187302, 38.0], [269.17569, 999.0], [293.176208, 64.0], [295.031006, 27.0], [301.093201, 115.0], [305.498108, 32.0], [390.30481, 36.0], [445.556, 32.0], [499.550903, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU092751 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 9.0102 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_M_Neg_MS2_rep1:scan:2553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340106", "EXTRACTSCAN": "18567", "SCANS": "18567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmi-0690000000-563f0721dee14093a0d8"}, "peaks": [[54.424999, 13.0], [57.0345, 17.0], [59.014, 18.0], [66.124199, 13.0], [88.090103, 11.0], [99.8256, 14.0], [106.2967, 13.0], [110.0373, 12.0], [121.309196, 15.0], [123.118202, 72.0], [128.8479, 12.0], [139.112701, 30.0], [151.003998, 21.0], [152.617294, 12.0], [155.167801, 13.0], [167.071793, 16.0], [167.108002, 999.0], [182.954407, 16.0], [183.104599, 12.0], [193.086594, 63.0], [202.078903, 894.0], [203.082794, 114.0], [211.062805, 18.0], [211.077499, 30.0], [211.097794, 581.0], [211.112503, 58.0], [211.133896, 87.0], [211.147507, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:3004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340107", "EXTRACTSCAN": "18568", "SCANS": "18568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1390100000-cd3cbea4790697c4fce1"}, "peaks": [[59.012299, 127.0], [60.991501, 17.0], [74.023102, 123.0], [84.044197, 16.0], [104.033798, 108.0], [116.033997, 11.0], [141.091095, 11.0], [151.111893, 15.0], [159.101593, 290.0], [169.122803, 13.0], [173.116394, 17.0], [180.138504, 15.0], [182.154007, 60.0], [194.154297, 165.0], [208.133606, 45.0], [212.128998, 41.0], [226.144608, 608.0], [242.139694, 75.0], [256.155487, 999.0], [274.166199, 36.0], [316.17749, 10.0], [416.265594, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 475.2411 Da; putative annotation: N/A; putative formula: C35H29N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:3794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340108", "EXTRACTSCAN": "18569", "SCANS": "18569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01y9-9600010000-f8be29d589c955a5d86d"}, "peaks": [[55.0182, 37.0], [57.033798, 101.0], [57.442402, 24.0], [58.005299, 52.0], [59.013199, 371.0], [60.437801, 24.0], [61.051498, 26.0], [63.003201, 24.0], [70.875, 26.0], [71.013397, 999.0], [72.992599, 102.0], [73.029099, 48.0], [75.008499, 67.0], [83.013603, 70.0], [85.029198, 344.0], [87.0084, 240.0], [89.0242, 491.0], [93.497101, 27.0], [94.012001, 24.0], [95.013603, 32.0], [99.008598, 214.0], [101.024399, 258.0], [104.700996, 26.0], [111.008102, 32.0], [113.024399, 243.0], [118.5467, 30.0], [119.035004, 100.0], [124.603302, 29.0], [129.019394, 969.0], [131.0345, 47.0], [135.310699, 33.0], [138.150101, 30.0], [159.029694, 88.0], [161.045593, 104.0], [168.102997, 38.0], [177.040894, 181.0], [179.055893, 65.0], [194.975494, 27.0], [224.166306, 29.0], [330.165497, 28.0], [402.210388, 72.0], [404.071808, 30.0], [424.660004, 32.0], [434.298187, 41.0], [440.346802, 32.0], [564.265686, 408.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 244.0501 Da; putative annotation: N/A; putative formula: C10H13O5P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-5-449-3b-S_IR02_rerun_222:scan:2880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340109", "EXTRACTSCAN": "18570", "SCANS": "18570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-9810000000-c1c8adb6f021e79e7957"}, "peaks": [[58.454201, 133.0], [59.012299, 999.0], [66.733597, 105.0], [67.190002, 112.0], [71.012398, 572.0], [73.028198, 304.0], [82.150902, 106.0], [83.012299, 242.0], [83.379601, 123.0], [85.028503, 121.0], [101.022903, 924.0], [109.134903, 128.0], [113.023102, 267.0], [119.033501, 128.0], [146.773407, 118.0], [149.044098, 318.0], [155.660995, 159.0], [161.044403, 503.0], [184.734695, 120.0], [201.812607, 122.0], [221.066406, 387.0], [368.88089, 153.0], [405.119293, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 207.7854 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.841000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7248:QC1-Top5_neg:scan:5625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340110", "EXTRACTSCAN": "18571", "SCANS": "18571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-8894000000-eed77781670b1a6fe7aa"}, "peaks": [[53.473598, 118.0], [59.0126, 201.0], [70.349899, 134.0], [71.012398, 242.0], [84.5028, 120.0], [89.023102, 585.0], [98.643997, 143.0], [113.023499, 128.0], [119.033501, 188.0], [139.281906, 126.0], [144.957703, 154.0], [161.044205, 143.0], [176.238098, 136.0], [179.054993, 500.0], [188.949295, 222.0], [219.216797, 136.0], [224.860504, 149.0], [258.129303, 165.0], [268.851013, 999.0], [296.845612, 191.0], [312.84079, 552.0], [325.05661, 143.0], [341.110687, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 598.4997 Da; putative annotation: N/A; putative formula: C36H70O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.522000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_PQC_20x_HILICneg:scan:8020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340111", "EXTRACTSCAN": "18572", "SCANS": "18572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-3192000000-5d07f908699df1c5c293"}, "peaks": [[78.959297, 662.0], [95.395302, 215.0], [96.9701, 225.0], [152.996597, 377.0], [223.001801, 128.0], [241.012802, 738.0], [242.014694, 124.0], [255.233902, 999.0], [256.237305, 522.0], [259.023712, 74.0], [259.245697, 62.0], [297.040894, 48.0], [303.234589, 429.0], [304.23761, 311.0], [391.22699, 103.0], [392.231812, 52.0], [553.281311, 96.0], [554.286682, 77.0], [857.526123, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 70.0062 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:9:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340112", "EXTRACTSCAN": "18573", "SCANS": "18573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9708000000-dd739041e0ae65ca8cf5"}, "peaks": [[71.014099, 600.0], [71.846001, 124.0], [72.895103, 115.0], [83.014397, 135.0], [85.029999, 196.0], [87.009399, 240.0], [89.025101, 717.0], [97.785797, 121.0], [101.0252, 504.0], [113.025597, 999.0], [144.281998, 125.0], [161.044601, 199.0], [271.064789, 134.0], [305.089111, 198.0], [311.9216, 139.0], [323.100098, 996.0], [342.699493, 135.0], [365.108307, 727.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1265.9617 Da; putative annotation: N/A; putative formula: C77H127N5O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1574.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SPC-WM_n:scan:4454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340113", "EXTRACTSCAN": "18574", "SCANS": "18574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6890000000-a7b242a4eb4dab1408b4"}, "peaks": [[78.958099, 31.0], [83.012901, 77.0], [85.028503, 23.0], [87.008003, 668.0], [88.011101, 25.0], [89.023598, 88.0], [95.012901, 23.0], [96.044502, 19.0], [97.028503, 19.0], [98.060204, 24.0], [100.039398, 42.0], [101.023598, 115.0], [108.044296, 22.0], [109.028801, 21.0], [110.059898, 15.0], [112.039497, 45.0], [113.023697, 113.0], [115.002296, 18.0], [119.034203, 54.0], [125.023499, 26.0], [126.055298, 109.0], [138.055298, 50.0], [140.071396, 19.0], [142.050598, 101.0], [143.033905, 44.0], [150.055603, 30.0], [152.994995, 89.0], [154.0504, 243.0], [155.054306, 24.0], [161.044907, 42.0], [168.065704, 37.0], [170.045197, 57.0], [179.054794, 44.0], [180.064499, 15.0], [184.061401, 24.0], [202.070206, 18.0], [272.078613, 16.0], [281.248505, 233.0], [283.264191, 22.0], [283.555786, 16.0], [290.088196, 999.0], [291.0914, 153.0], [305.04599, 41.0], [364.121796, 20.0], [417.239594, 101.0], [435.249207, 36.0], [592.566284, 38.0], [593.570374, 28.0], [699.499817, 23.0], [917.671082, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 278.1306 Da; putative annotation: N/A; putative formula: C19H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_H7:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340114", "EXTRACTSCAN": "18575", "SCANS": "18575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rj-8910000000-89886859eb4bfb482a93"}, "peaks": [[51.108398, 173.0], [53.6703, 173.0], [57.033798, 552.0], [59.013199, 398.0], [61.114498, 185.0], [71.013298, 233.0], [73.028603, 288.0], [76.0625, 163.0], [80.585403, 185.0], [83.0495, 214.0], [89.024101, 791.0], [93.9235, 215.0], [99.045097, 518.0], [101.024101, 587.0], [110.692703, 194.0], [113.024399, 417.0], [119.0355, 275.0], [120.265701, 190.0], [123.390404, 196.0], [124.191902, 216.0], [137.722198, 246.0], [161.045807, 875.0], [179.056396, 292.0], [189.092804, 999.0], [272.92749, 246.0], [295.134705, 750.0], [387.545288, 223.0], [595.176819, 223.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 242.0158 Da; putative annotation: N/A; putative formula: C20H2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_F1-F12_NEG:scan:2711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340115", "EXTRACTSCAN": "18576", "SCANS": "18576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-1900000000-9ea1549382ff765f2618"}, "peaks": [[55.588699, 52.0], [66.699097, 55.0], [75.666801, 52.0], [78.747398, 59.0], [83.0056, 54.0], [88.984299, 55.0], [111.619499, 55.0], [123.044998, 75.0], [137.398193, 54.0], [151.039398, 999.0], [152.043503, 87.0], [173.522903, 959.0], [206.897797, 73.0], [219.740997, 52.0], [260.837494, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 174.1049 Da; putative annotation: N/A; putative formula: C12H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_073:scan:3224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340116", "EXTRACTSCAN": "18577", "SCANS": "18577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9810000000-beb7bfdc704dd3f8ec82"}, "peaks": [[57.034302, 666.0], [59.013599, 999.0], [71.013901, 246.0], [71.049896, 195.0], [72.992798, 576.0], [73.029297, 536.0], [83.050102, 196.0], [85.029602, 298.0], [87.008698, 648.0], [87.0448, 322.0], [89.024696, 135.0], [95.050499, 208.0], [96.960602, 206.0], [97.028801, 159.0], [97.065102, 157.0], [99.008904, 157.0], [99.045502, 245.0], [101.024597, 274.0], [101.059898, 159.0], [109.065498, 242.0], [111.044998, 282.0], [111.080902, 204.0], [113.025002, 203.0], [113.060799, 215.0], [116.928001, 146.0], [123.0438, 156.0], [123.082199, 264.0], [125.025101, 148.0], [125.060997, 236.0], [125.097397, 148.0], [127.0401, 228.0], [129.055496, 141.0], [135.080704, 176.0], [137.060501, 187.0], [137.097794, 132.0], [139.040497, 152.0], [139.076599, 264.0], [149.097794, 177.0], [151.076797, 174.0], [153.092102, 217.0], [163.1129, 155.0], [165.092804, 146.0], [179.108398, 141.0], [191.108795, 215.0], [191.144608, 153.0], [203.147095, 282.0], [205.1241, 174.0], [217.162003, 127.0], [219.179596, 141.0], [367.182892, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Polyporic acid (delta mass: 167.1268 Da; putative annotation: N/A; putative formula: C6H13N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:9142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340117", "EXTRACTSCAN": "18578", "SCANS": "18578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0091200000-dfc8cdf8780b326e849e"}, "peaks": [[130.093399, 202.0], [156.082306, 44.0], [235.086304, 218.0], [247.083496, 112.0], [263.076599, 403.0], [265.093414, 289.0], [273.053497, 59.0], [280.139801, 59.0], [291.073914, 999.0], [291.095093, 242.0], [324.172089, 256.0], [326.156494, 256.0], [422.169312, 365.0], [440.170013, 149.0], [440.184814, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 132.0073 Da; putative annotation: N/A; putative formula: C4H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096937_n:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340118", "EXTRACTSCAN": "18579", "SCANS": "18579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-6940000000-b42d0606ddef3ae0f85c"}, "peaks": [[51.252602, 46.0], [58.543201, 48.0], [59.012402, 288.0], [71.012299, 76.0], [72.991501, 118.0], [73.097702, 50.0], [73.620903, 51.0], [75.007301, 84.0], [78.957497, 77.0], [80.1511, 54.0], [81.032997, 122.0], [85.028099, 86.0], [96.958801, 726.0], [97.028297, 74.0], [98.954597, 70.0], [99.007401, 119.0], [99.043602, 105.0], [109.028297, 76.0], [113.022797, 75.0], [123.043701, 133.0], [125.023399, 138.0], [126.903801, 141.0], [127.002998, 76.0], [127.480202, 74.0], [137.022903, 89.0], [139.038895, 87.0], [152.916306, 70.0], [153.055405, 99.0], [154.997192, 59.0], [157.013199, 103.0], [160.096405, 62.0], [163.916, 64.0], [165.054703, 81.0], [167.033905, 999.0], [167.071198, 65.0], [169.012604, 60.0], [179.055298, 141.0], [180.910995, 95.0], [181.835205, 55.0], [193.0504, 87.0], [219.088898, 67.0], [225.041397, 80.0], [227.0569, 113.0], [237.040207, 92.0], [239.0233, 229.0], [255.052399, 72.0], [267.509613, 67.0], [281.252197, 67.0], [299.042603, 513.0], [299.07901, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 14.0149 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-GM_n:scan:345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340119", "EXTRACTSCAN": "18580", "SCANS": "18580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8794000000-0e6b1a7e6e6d4aee2761"}, "peaks": [[83.012901, 95.0], [85.028603, 65.0], [87.002296, 53.0], [87.007896, 999.0], [96.044098, 40.0], [97.028503, 113.0], [100.039398, 91.0], [101.023499, 136.0], [109.028503, 85.0], [117.140999, 41.0], [118.167999, 36.0], [124.005302, 45.0], [126.055099, 77.0], [127.038902, 75.0], [138.054794, 94.0], [142.050003, 157.0], [154.0495, 90.0], [168.065796, 74.0], [170.044998, 48.0], [180.065903, 39.0], [215.601501, 127.0], [237.064804, 57.0], [237.090805, 846.0], [247.6987, 41.0], [250.058502, 80.0], [290.086609, 242.0], [322.067291, 118.0], [322.112091, 623.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 151.0633 Da; putative annotation: N/A; putative formula: C8H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-2-434-3-S_IR02__041:scan:3350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340120", "EXTRACTSCAN": "18581", "SCANS": "18581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-9801000000-9c84ac09d2daf65ee7fd"}, "peaks": [[59.012299, 422.0], [65.426598, 252.0], [71.012604, 507.0], [72.185303, 232.0], [86.948097, 251.0], [89.022797, 999.0], [91.873001, 372.0], [113.023003, 382.0], [119.033401, 414.0], [119.697899, 255.0], [161.044205, 564.0], [168.065094, 933.0], [179.054901, 431.0], [226.085098, 278.0], [330.097198, 656.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Leu (delta mass: 71.9869 Da; putative annotation: N/A; putative formula: CHN2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:8019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340121", "EXTRACTSCAN": "18582", "SCANS": "18582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0792000000-427022d9feb915202e16"}, "peaks": [[129.104797, 267.0], [130.089096, 320.0], [182.156693, 212.0], [199.184692, 487.0], [213.097, 46.0], [225.091095, 71.0], [225.158203, 94.0], [243.174103, 999.0], [271.107605, 103.0], [271.1651, 207.0], [279.112396, 52.0], [315.176788, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 401.1245 Da; putative annotation: N/A; putative formula: C18H28NO3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340122", "EXTRACTSCAN": "18583", "SCANS": "18583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbl-9600000000-45ac69eb307bfc54a3ae"}, "peaks": [[52.660599, 64.0], [55.018501, 87.0], [57.034302, 116.0], [59.013599, 681.0], [62.481701, 88.0], [67.0354, 65.0], [68.995598, 122.0], [70.763397, 76.0], [71.013901, 705.0], [72.993103, 357.0], [73.029701, 73.0], [82.525703, 63.0], [85.0299, 814.0], [86.9459, 69.0], [95.014702, 85.0], [98.6045, 85.0], [99.009598, 95.0], [103.004402, 91.0], [113.025597, 999.0], [113.3256, 77.0], [129.389603, 74.0], [143.241394, 77.0], [153.031906, 346.0], [174.057098, 120.0], [175.026001, 142.0], [192.508698, 75.0], [193.036499, 558.0], [243.061996, 119.0], [350.088196, 300.0], [360.454315, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 190.0844 Da; putative annotation: N/A; putative formula: C8H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_9:scan:488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340123", "EXTRACTSCAN": "18584", "SCANS": "18584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-8924000000-a28d55f352e328829bae"}, "peaks": [[57.0336, 87.0], [59.012798, 619.0], [69.033699, 90.0], [71.012703, 372.0], [73.028397, 365.0], [78.958, 178.0], [80.964203, 106.0], [81.0327, 72.0], [83.012802, 202.0], [83.677002, 80.0], [85.028603, 999.0], [86.024101, 101.0], [87.007599, 105.0], [95.049004, 99.0], [97.028801, 169.0], [99.0075, 205.0], [99.043701, 131.0], [101.023399, 483.0], [107.049301, 73.0], [109.028198, 126.0], [111.007698, 124.0], [111.044197, 89.0], [112.039597, 168.0], [113.023399, 603.0], [115.039398, 132.0], [123.043999, 86.0], [124.039299, 141.0], [125.0233, 152.0], [127.039101, 100.0], [129.018402, 131.0], [136.361099, 75.0], [137.060104, 87.0], [145.049896, 211.0], [151.076706, 119.0], [160.841599, 87.0], [177.076202, 869.0], [177.091904, 135.0], [203.107193, 182.0], [219.688095, 252.0], [219.715302, 303.0], [247.109695, 80.0], [247.136002, 99.0], [291.093811, 111.0], [303.144592, 112.0], [308.169098, 77.0], [309.10199, 366.0], [309.140015, 168.0], [317.120789, 108.0], [353.082611, 616.0], [353.132385, 677.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 168.0944 Da; putative annotation: N/A; putative formula: C13H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N2_neg_1:scan:1720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340124", "EXTRACTSCAN": "18585", "SCANS": "18585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9723000000-977f38e4eaa275a18569"}, "peaks": [[57.0336, 551.0], [59.012798, 999.0], [69.0336, 215.0], [71.012703, 307.0], [71.049202, 261.0], [72.992104, 535.0], [73.028702, 404.0], [78.9179, 222.0], [79.956299, 223.0], [80.964203, 307.0], [83.049202, 554.0], [85.028503, 477.0], [87.008003, 658.0], [87.044098, 226.0], [95.049103, 310.0], [97.028702, 391.0], [99.044098, 284.0], [107.049004, 235.0], [109.064796, 328.0], [111.044098, 392.0], [113.023201, 325.0], [121.064796, 322.0], [123.044403, 276.0], [123.080399, 284.0], [125.059998, 397.0], [135.080597, 295.0], [137.060593, 448.0], [139.075394, 282.0], [149.059799, 241.0], [149.096405, 283.0], [151.076096, 375.0], [153.054901, 238.0], [163.0755, 256.0], [175.075394, 223.0], [177.091995, 218.0], [191.107498, 218.0], [203.106995, 216.0], [205.121994, 225.0], [219.058899, 348.0], [231.139404, 240.0], [257.118408, 227.0], [257.154114, 396.0], [259.134308, 233.0], [301.144012, 388.0], [301.181396, 381.0], [319.153687, 286.0], [345.133698, 261.0], [345.174805, 384.0], [363.142487, 289.0], [363.185394, 486.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 282.1465 Da; putative annotation: N/A; putative formula: C15H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340125", "EXTRACTSCAN": "18586", "SCANS": "18586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-4900000000-8970863285205624d903"}, "peaks": [[59.016701, 330.0], [59.025501, 165.0], [71.013802, 302.0], [83.013496, 65.0], [89.024696, 775.0], [101.0243, 288.0], [101.030502, 72.0], [113.025497, 533.0], [119.0392, 468.0], [119.052002, 625.0], [125.024902, 80.0], [137.068497, 335.0], [161.046295, 999.0], [162.048798, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 974.5079 Da; putative annotation: N/A; putative formula: C61H70N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1135.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:2792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340126", "EXTRACTSCAN": "18587", "SCANS": "18587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9400000000-4a4b8d47d38b84a73cb8"}, "peaks": [[71.012199, 949.0], [72.991402, 83.0], [73.027802, 371.0], [75.007103, 457.0], [81.032898, 35.0], [83.012299, 147.0], [85.027802, 999.0], [85.999496, 55.0], [87.007004, 311.0], [87.043701, 97.0], [89.022697, 312.0], [95.0121, 205.0], [99.007103, 585.0], [101.022797, 555.0], [103.038399, 119.0], [113.022903, 580.0], [115.038399, 194.0], [119.033096, 61.0], [125.0233, 44.0], [131.033401, 317.0], [139.002502, 56.0], [143.033401, 307.0], [157.012497, 76.0], [163.060303, 85.0], [164.3759, 36.0], [205.070908, 153.0], [327.407715, 40.0], [1028.251343, 44.0], [1089.554565, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 318.1939 Da; putative annotation: N/A; putative formula: C20H31O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340127", "EXTRACTSCAN": "18588", "SCANS": "18588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-7930200000-5b794e76010c593969ba"}, "peaks": [[55.018002, 58.0], [56.151199, 53.0], [57.5079, 55.0], [59.013302, 770.0], [60.016602, 63.0], [71.013397, 300.0], [72.9925, 302.0], [73.029099, 354.0], [76.870598, 61.0], [80.891296, 67.0], [85.029198, 235.0], [86.000504, 184.0], [87.008499, 390.0], [87.0448, 118.0], [89.024101, 175.0], [101.0243, 130.0], [101.111099, 68.0], [103.039803, 107.0], [104.044899, 63.0], [113.198502, 57.0], [115.039902, 207.0], [116.043602, 105.0], [119.034897, 74.0], [127.040298, 114.0], [128.0439, 71.0], [131.034897, 294.0], [132.038696, 174.0], [133.0392, 80.0], [143.035095, 389.0], [144.038193, 158.0], [145.039505, 113.0], [145.050598, 155.0], [146.054199, 85.0], [148.850006, 66.0], [158.578003, 60.0], [161.009506, 78.0], [163.0616, 420.0], [164.064697, 177.0], [165.065094, 112.0], [169.123306, 228.0], [170.126297, 182.0], [171.129105, 83.0], [205.071899, 448.0], [206.058502, 82.0], [206.074799, 445.0], [207.076096, 294.0], [249.0858, 92.0], [315.384399, 77.0], [435.528809, 68.0], [481.255188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 298.106 Da; putative annotation: N/A; putative formula: C15H22O2S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098446_n:scan:1021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340128", "EXTRACTSCAN": "18589", "SCANS": "18589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr2-2901000000-5afd5170697a42b0f2d2"}, "peaks": [[52.1642, 132.0], [53.999199, 135.0], [55.516701, 132.0], [59.012299, 328.0], [60.778099, 139.0], [64.980698, 153.0], [71.012299, 337.0], [77.119598, 180.0], [83.473099, 150.0], [87.007004, 285.0], [89.022797, 189.0], [121.027802, 217.0], [121.666298, 157.0], [123.044197, 246.0], [129.519608, 167.0], [137.023407, 623.0], [140.358002, 149.0], [153.018295, 589.0], [153.054398, 999.0], [165.017593, 408.0], [165.055405, 170.0], [167.033707, 578.0], [175.097107, 317.0], [180.042999, 287.0], [181.014404, 243.0], [182.021698, 390.0], [183.029999, 273.0], [195.066101, 436.0], [197.044403, 982.0], [198.348099, 164.0], [311.079193, 279.0], [315.123108, 219.0], [327.073303, 247.0], [341.089294, 476.0], [386.447296, 195.0], [495.149902, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0316 Da; putative annotation: 3-Hydroxy-4-methoxybenzoic acid; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:6069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340129", "EXTRACTSCAN": "18590", "SCANS": "18590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-4910000000-69cff2347b1452cc9939"}, "peaks": [[52.5751, 86.0], [54.0079, 80.0], [59.013199, 624.0], [71.013298, 309.0], [71.553902, 100.0], [80.557098, 96.0], [83.1661, 88.0], [83.654999, 102.0], [89.024002, 614.0], [90.036003, 103.0], [101.0242, 455.0], [104.629402, 114.0], [106.697403, 109.0], [108.021896, 112.0], [111.691902, 110.0], [113.0243, 247.0], [119.035103, 170.0], [123.045197, 469.0], [152.011902, 196.0], [162.800293, 105.0], [167.034805, 999.0], [168.038406, 160.0], [169.014404, 336.0], [180.637695, 130.0], [184.484695, 119.0], [190.120193, 127.0], [195.804001, 119.0], [209.045395, 394.0], [251.284393, 117.0], [255.186005, 115.0], [255.327301, 117.0], [329.087585, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 120.0581 Da; putative annotation: 2-Methoxy-4-methylphenol_CID25_170918; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340130", "EXTRACTSCAN": "18591", "SCANS": "18591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9810000000-7762d54b5db4ec29b1d5"}, "peaks": [[55.018002, 43.0], [57.033699, 61.0], [59.013, 355.0], [61.987598, 111.0], [67.018204, 68.0], [68.994698, 34.0], [69.033897, 16.0], [71.013199, 296.0], [72.992302, 58.0], [73.028801, 19.0], [74.024002, 66.0], [75.008202, 151.0], [78.958397, 20.0], [79.956802, 135.0], [85.028999, 233.0], [87.0084, 124.0], [89.024002, 41.0], [92.083199, 33.0], [93.034203, 55.0], [95.013496, 87.0], [96.959702, 43.0], [99.0084, 135.0], [107.050003, 15.0], [108.021698, 38.0], [109.029602, 17.0], [111.008797, 15.0], [113.024498, 252.0], [117.019501, 48.0], [121.029198, 15.0], [122.0373, 999.0], [123.040199, 71.0], [127.051201, 49.0], [129.019394, 40.0], [130.087402, 77.0], [135.045502, 69.0], [137.060898, 210.0], [141.066895, 21.0], [152.011398, 33.0], [159.044601, 19.0], [161.061096, 33.0], [168.030197, 16.0], [185.0569, 51.0], [187.039902, 32.0], [189.055603, 37.0], [233.045898, 82.0], [233.082199, 123.0], [270.218689, 20.0], [295.155396, 32.0], [313.03891, 32.0], [313.165802, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 398.157 Da; putative annotation: 2-Phenylethyl 2-O-.beta.-D-xylopyranosyl-.beta.-D-glucopyranoside; putative formula: C19H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:2694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340131", "EXTRACTSCAN": "18592", "SCANS": "18592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-7900000000-1f2696a5b61a12bd7ec4"}, "peaks": [[58.005199, 49.0], [59.013199, 379.0], [64.8433, 33.0], [69.034103, 63.0], [71.013397, 838.0], [72.992599, 80.0], [73.029099, 73.0], [83.013199, 68.0], [85.029099, 182.0], [87.008598, 103.0], [89.0242, 756.0], [95.013901, 110.0], [96.648399, 39.0], [97.029198, 90.0], [99.008499, 67.0], [101.024399, 550.0], [113.024399, 182.0], [119.034897, 362.0], [125.0243, 303.0], [126.568604, 37.0], [131.033905, 60.0], [135.044693, 193.0], [143.034897, 104.0], [148.052994, 999.0], [148.809006, 38.0], [161.045593, 129.0], [163.076294, 176.0], [179.034698, 91.0], [179.055801, 176.0], [221.065994, 198.0], [263.076904, 91.0], [323.098206, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 238.084 Da; putative annotation: Phenyl-beta-glucopyranoside; putative formula: C12H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340132", "EXTRACTSCAN": "18593", "SCANS": "18593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9121300000-09aed7e7b74f1ef1ad3a"}, "peaks": [[55.723301, 96.0], [56.003601, 114.0], [56.314201, 105.0], [58.1273, 110.0], [59.012402, 637.0], [66.7108, 85.0], [69.229797, 606.0], [71.012398, 272.0], [73.028, 187.0], [77.827797, 103.0], [85.027901, 205.0], [89.631104, 110.0], [96.777, 189.0], [102.206703, 101.0], [121.027397, 104.0], [121.742798, 95.0], [134.035507, 126.0], [214.933594, 109.0], [229.108002, 109.0], [237.111496, 136.0], [255.086304, 364.0], [311.116211, 118.0], [347.92749, 99.0], [373.085388, 138.0], [385.149506, 108.0], [390.403687, 106.0], [417.117188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 27.9953 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_FirstTrimesterSerum:scan:4029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340133", "EXTRACTSCAN": "18594", "SCANS": "18594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0940000000-8582e89ff7b36e1768a7"}, "peaks": [[50.208099, 30.0], [51.9883, 27.0], [61.836601, 34.0], [67.069901, 28.0], [75.441902, 34.0], [92.064301, 44.0], [128.0354, 999.0], [130.087204, 866.0], [156.030502, 288.0], [165.289505, 39.0], [175.888, 48.0], [180.103195, 49.0], [197.130402, 74.0], [214.231995, 41.0], [223.108704, 463.0], [241.118896, 237.0], [244.388397, 35.0], [269.114807, 143.0], [287.125214, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 56.0265 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340134", "EXTRACTSCAN": "18595", "SCANS": "18595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-096r-8930000000-149c8292646cb7f964e6"}, "peaks": [[50.017101, 85.0], [59.012901, 251.0], [69.5289, 93.0], [71.012703, 153.0], [72.991997, 146.0], [73.028503, 521.0], [83.012901, 435.0], [85.028198, 129.0], [87.007896, 169.0], [89.023499, 388.0], [99.007896, 241.0], [113.023201, 999.0], [117.018501, 789.0], [126.633003, 84.0], [131.034805, 108.0], [175.060303, 247.0], [193.071701, 450.0], [207.087204, 382.0], [210.817795, 92.0], [221.063904, 139.0], [225.672501, 115.0], [225.694504, 183.0], [314.983002, 88.0], [397.126709, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 198.1414 Da; putative annotation: N/A; putative formula: C15H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_037:scan:3839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340135", "EXTRACTSCAN": "18596", "SCANS": "18596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9500000000-0864067daea1ca14b95f"}, "peaks": [[56.534302, 171.0], [57.033901, 357.0], [59.012798, 999.0], [71.012703, 263.0], [72.991898, 255.0], [73.029099, 339.0], [83.049698, 309.0], [85.028198, 237.0], [87.007599, 558.0], [87.043999, 201.0], [99.044601, 270.0], [100.932999, 214.0], [104.636398, 165.0], [110.710197, 160.0], [111.080597, 226.0], [116.926804, 272.0], [123.079803, 240.0], [125.058502, 186.0], [127.038696, 204.0], [139.074905, 301.0], [151.112305, 220.0], [164.579407, 192.0], [215.148407, 202.0], [347.221588, 310.0], [435.218689, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Val (delta mass: 342.1146 Da; putative annotation: N/A; putative formula: C17H26OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_03:scan:4036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340136", "EXTRACTSCAN": "18597", "SCANS": "18597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-0790000000-d125f0cde711ce6512ca"}, "peaks": [[58.517601, 40.0], [59.103802, 42.0], [100.779404, 41.0], [113.034103, 57.0], [116.070099, 999.0], [124.721901, 42.0], [169.096893, 69.0], [196.059906, 156.0], [213.086899, 978.0], [231.097305, 700.0], [268.017395, 39.0], [367.200592, 46.0], [567.142517, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 72.0213 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340137", "EXTRACTSCAN": "18598", "SCANS": "18598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6590000000-d7656bbb6d8eba0d8ef3"}, "peaks": [[55.017899, 22.0], [57.009602, 13.0], [59.012798, 162.0], [59.5812, 15.0], [62.288898, 13.0], [65.568298, 13.0], [65.908302, 14.0], [71.012703, 54.0], [82.090103, 15.0], [83.012398, 66.0], [88.039299, 46.0], [89.023399, 506.0], [89.028198, 13.0], [100.039398, 198.0], [101.023499, 132.0], [112.039597, 19.0], [119.033897, 237.0], [128.033997, 32.0], [130.050003, 28.0], [142.050003, 149.0], [160.061401, 17.0], [172.061203, 16.0], [220.482498, 26.0], [250.093506, 73.0], [274.130005, 106.0], [292.064789, 17.0], [292.104187, 999.0], [292.139587, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 740.2335 Da; putative annotation: N/A; putative formula: C31H36N10O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340138", "EXTRACTSCAN": "18599", "SCANS": "18599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ha0-6911000000-2e4b1f18f7165f21615a"}, "peaks": [[71.012802, 502.0], [73.028603, 381.0], [78.454399, 234.0], [79.107399, 240.0], [85.028297, 585.0], [89.023499, 381.0], [91.163399, 209.0], [101.023499, 879.0], [113.023598, 775.0], [128.0345, 300.0], [131.033905, 999.0], [149.989594, 349.0], [191.056198, 421.0], [221.512604, 428.0], [306.208405, 237.0], [381.849609, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 131.9314 Da; putative annotation: N/A; putative formula: H-1N4O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.977000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340139", "EXTRACTSCAN": "18600", "SCANS": "18600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06sr-6970000000-01136881f4dd0e746686"}, "peaks": [[59.012798, 548.0], [71.012802, 476.0], [75.007599, 29.0], [78.958, 100.0], [85.028503, 128.0], [87.007401, 85.0], [89.023399, 733.0], [94.028702, 28.0], [95.012604, 41.0], [96.959396, 33.0], [101.017097, 24.0], [101.023499, 262.0], [103.003098, 24.0], [112.984802, 325.0], [113.023399, 598.0], [118.049599, 25.0], [119.033897, 101.0], [126.987801, 193.0], [128.958496, 25.0], [129.018295, 47.0], [131.034195, 243.0], [141.003906, 39.0], [148.966797, 42.0], [149.044693, 99.0], [150.963593, 31.0], [152.9944, 37.0], [161.044296, 44.0], [166.940598, 39.0], [168.998093, 78.0], [190.959595, 105.0], [194.975494, 618.0], [195.050797, 104.0], [205.071396, 53.0], [207.050095, 92.0], [208.970505, 404.0], [210.863495, 29.0], [221.065796, 80.0], [222.175995, 25.0], [223.007507, 196.0], [230.997406, 26.0], [237.026993, 45.0], [249.060898, 29.0], [252.926498, 77.0], [254.985001, 35.0], [262.980804, 146.0], [263.076599, 35.0], [280.99411, 259.0], [281.054108, 144.0], [281.087006, 999.0], [281.139313, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 371.1526 Da; putative annotation: N/A; putative formula: C17H29N3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340140", "EXTRACTSCAN": "18601", "SCANS": "18601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0npi-3933000000-e8ba8990dd0f42856117"}, "peaks": [[59.013, 125.0], [71.012802, 221.0], [73.028397, 310.0], [85.028397, 249.0], [89.023697, 231.0], [101.0233, 765.0], [101.964897, 105.0], [107.171501, 104.0], [113.023598, 261.0], [125.919601, 104.0], [128.0345, 591.0], [128.178101, 112.0], [130.085495, 143.0], [131.033997, 845.0], [132.630203, 109.0], [148.042892, 261.0], [222.862106, 148.0], [256.633789, 116.0], [263.077515, 895.0], [277.118103, 196.0], [312.212097, 103.0], [335.098297, 160.0], [358.143097, 999.0], [430.170807, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 204.1876 Da; putative annotation: N/A; putative formula: C15H24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW13_PLANK_NEG:scan:5106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340141", "EXTRACTSCAN": "18602", "SCANS": "18602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbd-9125000000-d04d40101f50915a297f"}, "peaks": [[51.5793, 64.0], [78.959, 999.0], [96.969597, 498.0], [138.980301, 241.0], [139.983398, 21.0], [241.011795, 222.0], [241.041595, 16.0], [242.016205, 77.0], [259.023102, 32.0], [260.025787, 19.0], [301.157593, 162.0], [302.160614, 373.0], [343.168304, 77.0], [344.17099, 341.0], [446.201904, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 226.1002 Da; putative annotation: N/A; putative formula: C8H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:2606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340142", "EXTRACTSCAN": "18603", "SCANS": "18603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0101-9710000000-77f0e686fbb355062e2e"}, "peaks": [[57.033501, 242.0], [59.013, 336.0], [69.033501, 267.0], [71.013, 239.0], [72.9925, 391.0], [73.028702, 999.0], [75.007797, 218.0], [78.958099, 882.0], [79.956299, 319.0], [80.9646, 269.0], [81.033401, 227.0], [83.012901, 206.0], [85.028603, 192.0], [87.007797, 260.0], [95.012901, 189.0], [95.0494, 193.0], [96.968803, 320.0], [97.028397, 392.0], [99.008003, 258.0], [99.044098, 220.0], [101.023804, 223.0], [107.0494, 283.0], [109.028702, 254.0], [109.065102, 186.0], [111.007599, 216.0], [111.044502, 204.0], [113.023804, 344.0], [115.9198, 412.0], [116.927902, 470.0], [121.065804, 176.0], [123.044296, 227.0], [125.0233, 232.0], [125.0597, 242.0], [137.059906, 260.0], [139.039001, 295.0], [139.075302, 202.0], [149.059906, 213.0], [153.054504, 236.0], [160.841705, 302.0], [163.0755, 219.0], [165.054199, 211.0], [175.076401, 214.0], [205.087402, 254.0], [212.682495, 177.0], [215.108597, 200.0], [225.747192, 302.0], [225.770096, 219.0], [243.102905, 230.0], [523.188477, 258.0], [567.208618, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 812.1485 Da; putative annotation: N/A; putative formula: C56H28O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "991.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340143", "EXTRACTSCAN": "18604", "SCANS": "18604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-7719220200-612a14e7126a59922b84"}, "peaks": [[69.034698, 48.0], [71.013901, 688.0], [71.018204, 42.0], [72.017303, 68.0], [72.993301, 84.0], [73.029503, 131.0], [83.014099, 92.0], [85.029602, 172.0], [87.008904, 111.0], [89.024597, 284.0], [95.014503, 62.0], [97.029602, 169.0], [99.009102, 52.0], [101.024498, 513.0], [102.028198, 74.0], [111.009102, 50.0], [113.024597, 168.0], [119.0355, 95.0], [125.024696, 108.0], [143.035095, 51.0], [161.045502, 443.0], [162.049301, 99.0], [163.050598, 47.0], [179.050507, 250.0], [180.054993, 49.0], [221.046204, 229.0], [222.0495, 44.0], [263.040192, 48.0], [281.049011, 67.0], [323.05249, 85.0], [324.05661, 49.0], [325.059296, 37.0], [341.06369, 87.0], [342.066101, 38.0], [343.066803, 43.0], [383.066498, 999.0], [384.069489, 555.0], [385.071991, 471.0], [485.082611, 301.0], [486.084808, 206.0], [487.088898, 211.0], [545.092529, 121.0], [546.09552, 129.0], [547.099915, 153.0], [588.101013, 56.0], [589.107422, 70.0], [707.138123, 136.0], [708.138123, 179.0], [709.143188, 411.0], [871.177612, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 118.037 Da; putative annotation: N/A; putative formula: C5H11O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-51_NEG:scan:201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340144", "EXTRACTSCAN": "18605", "SCANS": "18605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0629100000-b323d7f0ae6e9ca11fc3"}, "peaks": [[115.3526, 13.0], [119.035301, 17.0], [126.993103, 14.0], [135.585693, 13.0], [143.034897, 26.0], [150.244797, 14.0], [151.866699, 14.0], [161.0466, 420.0], [165.119598, 15.0], [179.055695, 221.0], [184.0298, 14.0], [221.068298, 95.0], [255.059692, 48.0], [263.0802, 74.0], [281.088715, 78.0], [285.012604, 13.0], [323.098511, 52.0], [341.111115, 999.0], [361.60199, 15.0], [399.127808, 26.0], [416.143188, 104.0], [416.223907, 17.0], [441.175293, 31.0], [442.160095, 24.0], [442.207886, 29.0], [450.764191, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 186.0687 Da; putative annotation: N/A; putative formula: C5H10N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340145", "EXTRACTSCAN": "18606", "SCANS": "18606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-7910000000-916015f1e3adedd1a564"}, "peaks": [[57.0336, 322.0], [59.012798, 683.0], [71.012901, 436.0], [72.992302, 891.0], [73.028503, 999.0], [75.007797, 711.0], [81.0336, 231.0], [83.0131, 343.0], [85.028603, 484.0], [87.007401, 614.0], [95.049301, 264.0], [97.028503, 677.0], [99.007797, 247.0], [99.044296, 224.0], [101.023598, 361.0], [107.049599, 331.0], [109.028397, 291.0], [111.008003, 232.0], [111.044502, 354.0], [113.023499, 487.0], [115.039001, 261.0], [115.919899, 282.0], [116.928001, 409.0], [121.065498, 236.0], [123.044403, 371.0], [125.023903, 393.0], [125.060303, 279.0], [127.039597, 281.0], [135.044998, 240.0], [137.060104, 447.0], [139.039597, 332.0], [141.054794, 236.0], [151.039093, 256.0], [151.075699, 227.0], [153.055099, 251.0], [160.841797, 319.0], [162.838806, 287.0], [163.076401, 250.0], [165.055298, 261.0], [175.076996, 230.0], [179.071594, 279.0], [181.0504, 224.0], [187.076294, 233.0], [203.070496, 241.0], [205.087799, 294.0], [219.102402, 213.0], [219.333496, 877.0], [243.103806, 213.0], [303.157715, 244.0], [527.186584, 738.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 776.2186 Da; putative annotation: N/A; putative formula: C38H40N4O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340146", "EXTRACTSCAN": "18607", "SCANS": "18607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0irc-3920010000-c181ed076fe16fd04987"}, "peaks": [[71.012398, 562.0], [73.128304, 137.0], [82.263199, 154.0], [89.023003, 985.0], [91.798798, 494.0], [101.022903, 998.0], [112.984299, 690.0], [113.023201, 999.0], [113.796402, 176.0], [119.033501, 474.0], [121.5513, 201.0], [125.022697, 235.0], [131.033798, 147.0], [143.034195, 247.0], [147.067001, 168.0], [153.016098, 277.0], [161.044403, 248.0], [165.016403, 199.0], [179.055298, 584.0], [181.785095, 190.0], [221.066299, 686.0], [230.252502, 178.0], [243.048203, 692.0], [274.826385, 178.0], [300.641815, 188.0], [402.915894, 180.0], [405.104004, 183.0], [408.871094, 206.0], [503.317993, 248.0], [588.77887, 219.0], [589.17157, 183.0], [737.148682, 242.0], [919.981384, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 826.472 Da; putative annotation: N/A; putative formula: C57H66N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.518000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340147", "EXTRACTSCAN": "18608", "SCANS": "18608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9535000001-f59ff4b268bddb13acc3"}, "peaks": [[71.012398, 840.0], [71.048302, 59.0], [72.9916, 104.0], [73.028198, 281.0], [75.007301, 364.0], [83.012497, 105.0], [85.023201, 74.0], [85.028099, 970.0], [87.007301, 268.0], [87.043503, 107.0], [89.023102, 255.0], [89.707298, 45.0], [95.012199, 163.0], [99.007401, 433.0], [101.023003, 554.0], [103.0383, 120.0], [107.474503, 50.0], [113.022903, 685.0], [115.038597, 220.0], [131.033493, 280.0], [139.002701, 83.0], [143.033905, 267.0], [153.264297, 49.0], [163.059799, 111.0], [183.011505, 141.0], [205.070602, 126.0], [212.034607, 62.0], [221.622498, 55.0], [227.028, 447.0], [255.986603, 70.0], [282.997894, 979.0], [325.184113, 999.0], [326.187988, 674.0], [326.986786, 126.0], [327.182098, 535.0], [331.491699, 59.0], [413.794708, 54.0], [941.517883, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HORDENINE (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_2_T10_NEG:scan:2761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340148", "EXTRACTSCAN": "18609", "SCANS": "18609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-5950000000-4f97c638df9137ce0ffb"}, "peaks": [[79.954399, 37.0], [79.955101, 134.0], [79.955803, 409.0], [79.956497, 704.0], [79.9571, 917.0], [79.957802, 715.0], [79.958504, 419.0], [79.959198, 140.0], [79.959801, 38.0], [80.963997, 27.0], [80.964699, 41.0], [80.965401, 41.0], [80.966103, 26.0], [106.040001, 66.0], [106.041, 123.0], [106.042099, 175.0], [106.043098, 153.0], [106.044098, 94.0], [106.045197, 39.0], [108.018402, 56.0], [108.019402, 175.0], [108.0205, 304.0], [108.021599, 403.0], [108.022598, 321.0], [108.023697, 190.0], [108.024803, 66.0], [124.039597, 26.0], [124.040901, 24.0], [138.029404, 29.0], [138.031006, 48.0], [138.032501, 57.0], [138.033997, 41.0], [164.100296, 52.0], [164.102295, 192.0], [164.104294, 502.0], [164.106293, 836.0], [164.108307, 999.0], [164.110306, 724.0], [164.112305, 402.0], [164.114304, 125.0], [164.116302, 35.0], [244.050995, 51.0], [244.054596, 188.0], [244.058304, 471.0], [244.061905, 777.0], [244.065506, 905.0], [244.069107, 643.0], [244.072693, 351.0], [244.076294, 108.0], [244.080002, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 358.2712 Da; putative annotation: N/A; putative formula: C17H30N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D6_499:scan:2298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340149", "EXTRACTSCAN": "18610", "SCANS": "18610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kii-9402010000-655f436bedf0a066aeb9"}, "peaks": [[51.456699, 227.0], [59.013, 999.0], [63.887001, 238.0], [71.0131, 553.0], [85.028702, 277.0], [86.665604, 275.0], [87.397102, 311.0], [89.024002, 509.0], [101.024101, 901.0], [102.145401, 307.0], [102.540703, 274.0], [136.814194, 297.0], [210.910507, 305.0], [324.658203, 337.0], [375.276093, 679.0], [440.67041, 322.0], [537.328979, 522.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 96.1645 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_77_EMR_04_N-29_BP_Hilic_neg-EMR_04_N-29_BP:scan:1091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340150", "EXTRACTSCAN": "18611", "SCANS": "18611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1090000000-4c6cf0ca47710597ad0e"}, "peaks": [[95.985603, 764.0], [218.000305, 230.0], [255.235199, 997.0], [256.099213, 999.0], [256.244812, 749.0], [272.002594, 772.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 310.1409 Da; putative annotation: N/A; putative formula: C20H24O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340151", "EXTRACTSCAN": "18612", "SCANS": "18612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aca-9700000000-7d6f09c2027961657a86"}, "peaks": [[55.545898, 35.0], [59.012501, 999.0], [69.622398, 218.0], [71.012398, 716.0], [73.028198, 53.0], [83.012398, 57.0], [85.027901, 79.0], [87.573898, 33.0], [89.023003, 814.0], [89.028503, 41.0], [95.319702, 38.0], [96.777, 37.0], [99.007301, 45.0], [101.023102, 353.0], [113.023102, 126.0], [119.0336, 58.0], [125.022903, 67.0], [131.033493, 569.0], [149.044098, 864.0], [159.245895, 42.0], [160.141403, 41.0], [166.988007, 39.0], [178.175095, 36.0], [179.106598, 46.0], [179.938599, 37.0], [191.054703, 391.0], [489.287811, 42.0], [519.195129, 47.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 354.2051 Da; putative annotation: N/A; putative formula: C20H34OS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096930_n:scan:1375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340152", "EXTRACTSCAN": "18613", "SCANS": "18613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-1900030000-cdf088ef12b8d9657d77"}, "peaks": [[57.0331, 16.0], [59.012402, 67.0], [71.012199, 59.0], [73.028, 13.0], [83.0121, 19.0], [83.048599, 21.0], [85.027901, 37.0], [87.007401, 15.0], [87.424103, 14.0], [89.022903, 23.0], [91.9058, 13.0], [92.148903, 10.0], [99.007004, 14.0], [101.023003, 42.0], [103.9618, 12.0], [113.022903, 30.0], [121.028099, 40.0], [123.007401, 13.0], [126.903999, 13.0], [127.002098, 22.0], [136.986206, 13.0], [137.023102, 74.0], [138.030701, 52.0], [139.002304, 16.0], [153.054596, 194.0], [155.034103, 14.0], [166.997498, 14.0], [181.013504, 98.0], [182.021103, 138.0], [183.029495, 81.0], [196.037903, 26.0], [197.0448, 999.0], [209.154205, 20.0], [225.040207, 36.0], [225.140106, 13.0], [279.923096, 13.0], [361.012512, 12.0], [361.739105, 13.0], [399.131195, 35.0], [505.939911, 13.0], [521.208679, 21.0], [536.223877, 18.0], [551.249878, 694.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 86.0374 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340153", "EXTRACTSCAN": "18614", "SCANS": "18614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-9210000000-2898578314a8dd4676b4"}, "peaks": [[59.012798, 197.0], [60.359901, 68.0], [71.012802, 261.0], [71.052299, 61.0], [73.028297, 133.0], [75.007698, 235.0], [78.921402, 69.0], [85.028503, 298.0], [87.007599, 271.0], [89.0233, 245.0], [92.111504, 63.0], [96.959198, 999.0], [97.551804, 64.0], [99.0084, 91.0], [101.0233, 168.0], [105.615501, 69.0], [111.007896, 106.0], [113.023201, 273.0], [127.039299, 91.0], [129.017502, 109.0], [143.034393, 79.0], [221.105896, 160.0], [221.132202, 194.0], [223.051804, 74.0], [263.075287, 105.0], [272.210999, 70.0], [303.147614, 76.0], [333.874908, 69.0], [427.146301, 278.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 444.1846 Da; putative annotation: N/A; putative formula: C23H24N8S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340154", "EXTRACTSCAN": "18615", "SCANS": "18615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9r-8900100000-a38097700b870dcf1360"}, "peaks": [[54.078499, 79.0], [55.017601, 125.0], [59.0126, 237.0], [68.196297, 61.0], [69.343697, 119.0], [71.012398, 680.0], [73.028099, 873.0], [79.017601, 128.0], [79.457802, 71.0], [83.012299, 444.0], [85.028, 134.0], [93.413902, 72.0], [95.012703, 137.0], [97.028397, 379.0], [99.0075, 381.0], [101.023102, 999.0], [111.900398, 63.0], [113.023399, 213.0], [114.030899, 134.0], [115.039101, 409.0], [116.927299, 85.0], [125.023201, 95.0], [143.034698, 179.0], [161.044693, 904.0], [169.128998, 67.0], [174.831207, 77.0], [175.060394, 772.0], [180.290207, 67.0], [186.534103, 69.0], [192.830093, 77.0], [224.738098, 67.0], [235.082199, 117.0], [277.333588, 70.0], [309.242706, 67.0], [319.138702, 117.0], [337.751892, 68.0], [383.155487, 98.0], [425.163208, 72.0], [481.194611, 441.0], [559.223877, 208.0], [605.232788, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 228.1721 Da; putative annotation: N/A; putative formula: C13H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340155", "EXTRACTSCAN": "18616", "SCANS": "18616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-8958000000-867e0e2f204274c9f46c"}, "peaks": [[52.920799, 19.0], [59.013, 308.0], [61.3577, 17.0], [71.0131, 232.0], [73.028503, 37.0], [74.0476, 23.0], [85.028801, 142.0], [89.023804, 156.0], [91.369003, 21.0], [93.045403, 22.0], [93.051399, 20.0], [93.236801, 21.0], [98.060699, 25.0], [101.0242, 85.0], [104.615601, 22.0], [109.029602, 25.0], [114.055901, 35.0], [140.071198, 55.0], [153.561203, 21.0], [170.670105, 28.0], [194.103302, 273.0], [199.170197, 564.0], [212.201797, 514.0], [221.264694, 21.0], [228.456802, 21.0], [230.386093, 23.0], [236.202698, 30.0], [254.2146, 25.0], [298.239288, 77.0], [358.261108, 52.0], [376.270203, 999.0], [387.617493, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Austdiol (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301369_JF_TREC_SW_SPE_DOM_RSC_LSI_01_PPL_3_Neg:scan:912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340156", "EXTRACTSCAN": "18617", "SCANS": "18617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-0590000000-733cbb6f6d40c39ac5fa"}, "peaks": [[57.033699, 43.0], [59.012699, 38.0], [78.917999, 71.0], [79.956398, 63.0], [80.915901, 38.0], [80.964203, 139.0], [111.044098, 28.0], [123.008003, 90.0], [123.044098, 26.0], [124.015701, 61.0], [125.023598, 174.0], [133.028503, 44.0], [145.065002, 87.0], [147.044403, 90.0], [147.080704, 28.0], [149.023605, 27.0], [149.059998, 61.0], [151.003296, 38.0], [151.039307, 28.0], [161.023895, 59.0], [161.059998, 36.0], [163.075897, 40.0], [166.026596, 169.0], [167.034393, 268.0], [173.060196, 70.0], [175.0392, 59.0], [177.019302, 48.0], [189.017899, 100.0], [189.054306, 154.0], [189.091797, 48.0], [191.0345, 35.0], [191.070801, 63.0], [193.049805, 44.0], [205.014603, 42.0], [207.066299, 28.0], [214.998596, 55.0], [215.071106, 52.0], [217.050507, 708.0], [219.030502, 55.0], [220.037994, 72.0], [233.008301, 27.0], [233.044998, 67.0], [233.079102, 77.0], [233.120499, 37.0], [235.061096, 974.0], [249.076599, 35.0], [259.061005, 118.0], [277.037994, 106.0], [277.072113, 999.0], [277.111115, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 134.0734 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_075:scan:1442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340157", "EXTRACTSCAN": "18618", "SCANS": "18618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9810000000-9bf98be5fefc9c6574e9"}, "peaks": [[55.063099, 233.0], [57.034302, 513.0], [59.0135, 681.0], [71.013603, 274.0], [72.992996, 544.0], [73.029602, 317.0], [85.029503, 323.0], [85.309601, 237.0], [87.009201, 288.0], [97.028801, 406.0], [109.065697, 272.0], [111.044701, 400.0], [123.045799, 322.0], [135.081802, 369.0], [136.049698, 246.0], [149.096695, 322.0], [151.077194, 341.0], [159.080399, 324.0], [177.093201, 999.0], [221.080902, 263.0], [230.078094, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6'-Sialyl-N-acetyllactosamine (delta mass: 67.9842 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340158", "EXTRACTSCAN": "18619", "SCANS": "18619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1033192000-16a4b2a3a429c6fe833f"}, "peaks": [[58.834, 16.0], [59.013401, 23.0], [59.3503, 22.0], [62.2906, 14.0], [64.502899, 14.0], [87.008598, 115.0], [90.695, 16.0], [117.747704, 16.0], [121.7369, 20.0], [169.011398, 29.0], [170.045395, 20.0], [180.854599, 18.0], [210.0383, 146.0], [229.032898, 25.0], [290.088806, 275.0], [308.099091, 25.0], [312.068207, 104.0], [330.079407, 123.0], [372.081909, 90.0], [380.119598, 22.0], [402.091705, 44.0], [424.085114, 19.0], [425.304504, 19.0], [472.040985, 17.0], [492.121307, 27.0], [534.135681, 999.0], [572.186401, 82.0], [655.221985, 31.0], [673.231812, 253.0], [704.191528, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98RM_GW-9591-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1002:scan:3657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340159", "EXTRACTSCAN": "18620", "SCANS": "18620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9430000000-17561b8383feee6e0387"}, "peaks": [[50.562901, 115.0], [54.0341, 116.0], [56.612499, 114.0], [59.013199, 999.0], [61.481499, 117.0], [61.987801, 171.0], [69.042397, 136.0], [71.013496, 285.0], [84.452698, 121.0], [85.028702, 188.0], [87.0084, 492.0], [89.024101, 278.0], [101.024597, 478.0], [119.034798, 763.0], [174.991806, 402.0], [209.067703, 411.0], [226.9496, 229.0], [244.959595, 163.0], [245.043106, 528.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 674.3515 Da; putative annotation: N/A; putative formula: C38H52N4O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340160", "EXTRACTSCAN": "18621", "SCANS": "18621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-6901000020-dda678e8df4c1b8d91e2"}, "peaks": [[68.688499, 100.0], [69.469299, 89.0], [70.345398, 97.0], [70.683601, 110.0], [71.012703, 557.0], [72.553902, 108.0], [72.991898, 433.0], [73.028297, 201.0], [80.781403, 94.0], [85.028397, 183.0], [87.0075, 159.0], [89.0233, 540.0], [99.007401, 105.0], [101.0233, 999.0], [105.845901, 111.0], [109.064903, 148.0], [113.023201, 329.0], [119.033798, 439.0], [121.748596, 105.0], [131.034103, 196.0], [135.0289, 544.0], [143.033905, 146.0], [146.984695, 112.0], [161.044495, 278.0], [171.128098, 110.0], [191.018906, 215.0], [205.070801, 200.0], [246.4142, 117.0], [303.496002, 441.0], [303.517395, 232.0], [366.488098, 134.0], [581.450317, 145.0], [586.867798, 117.0], [807.400879, 875.0], [807.876587, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 628.3842 Da; putative annotation: N/A; putative formula: C35H56N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340161", "EXTRACTSCAN": "18622", "SCANS": "18622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4910000000-db0a12d82418f83dc6bd"}, "peaks": [[57.8517, 42.0], [58.817501, 44.0], [59.012901, 254.0], [62.083801, 47.0], [70.1464, 38.0], [71.013, 103.0], [73.028503, 254.0], [73.656097, 42.0], [83.013, 46.0], [85.028503, 107.0], [89.023399, 71.0], [91.072502, 45.0], [97.028702, 138.0], [99.008003, 80.0], [101.023499, 999.0], [102.519798, 45.0], [103.039299, 107.0], [113.023697, 120.0], [115.039101, 60.0], [115.0756, 124.0], [124.427002, 52.0], [143.034393, 172.0], [151.474304, 46.0], [161.044907, 420.0], [163.060593, 177.0], [190.531693, 45.0], [205.071594, 119.0], [247.082001, 166.0], [360.436615, 54.0], [465.283508, 61.0], [480.76239, 60.0], [740.430176, 65.0], [744.946472, 49.0], [789.393677, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 212.157 Da; putative annotation: N/A; putative formula: C16H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_097:scan:3412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340162", "EXTRACTSCAN": "18623", "SCANS": "18623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9410000000-528c1805681546c94213"}, "peaks": [[57.033401, 635.0], [59.012798, 999.0], [69.359901, 135.0], [71.0131, 273.0], [71.048798, 227.0], [72.991997, 301.0], [73.028297, 562.0], [80.915604, 166.0], [83.048897, 240.0], [85.028503, 358.0], [87.007401, 473.0], [87.043999, 244.0], [95.048599, 282.0], [97.028099, 288.0], [97.064102, 219.0], [99.043999, 373.0], [109.064201, 283.0], [111.043404, 163.0], [113.023499, 215.0], [121.064697, 151.0], [123.042801, 175.0], [125.058701, 240.0], [135.079605, 323.0], [137.097794, 228.0], [146.878799, 163.0], [147.079697, 177.0], [177.086502, 160.0], [189.090195, 161.0], [189.1259, 175.0], [203.142197, 191.0], [229.157196, 343.0], [255.176193, 348.0], [273.185608, 347.0], [317.173401, 187.0], [343.184601, 208.0], [361.186188, 234.0], [405.190094, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1726059 - 30.0 eV (delta mass: 126.0246 Da; putative annotation: N/A; putative formula: C5H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0071_MX746106_negBA_61-061:scan:919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340163", "EXTRACTSCAN": "18624", "SCANS": "18624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ou-0941000000-7a37c3eba3ae2f9f25ec"}, "peaks": [[99.005096, 224.0], [111.004402, 335.0], [113.019501, 240.0], [129.015503, 681.0], [141.012802, 535.0], [143.027206, 225.0], [159.026398, 828.0], [171.020706, 491.0], [174.013, 198.0], [175.011795, 99.0], [201.035904, 266.0], [243.043304, 322.0], [243.053696, 117.0], [261.054291, 999.0], [321.066406, 471.0], [321.091614, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 297.0865 Da; putative annotation: N/A; putative formula: C14H11N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep1:scan:2878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340164", "EXTRACTSCAN": "18625", "SCANS": "18625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090400000-dfc2320d10ceb930d8f1"}, "peaks": [[55.470501, 13.0], [58.1413, 12.0], [66.560402, 12.0], [80.916702, 28.0], [87.009003, 18.0], [99.008698, 11.0], [113.331001, 13.0], [126.905502, 19.0], [130.754395, 11.0], [140.577805, 11.0], [152.641098, 13.0], [152.781494, 14.0], [202.078705, 999.0], [203.082199, 155.0], [210.959702, 11.0], [290.988098, 17.0], [393.202087, 17.0], [411.181305, 19.0], [411.216309, 17.0], [417.191589, 46.0], [431.173798, 21.0], [431.205994, 13.0], [453.168304, 70.0], [455.168213, 18.0], [455.209015, 35.0], [455.243988, 28.0], [463.157898, 17.0], [499.004486, 20.0], [499.158386, 34.0], [499.196411, 126.0], [499.235596, 112.0], [499.272186, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 257.1266 Da; putative annotation: N/A; putative formula: C12H19NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085779:RT_Jake_PPL_Blank_1neg:scan:1220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340165", "EXTRACTSCAN": "18626", "SCANS": "18626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-d3036c304f490c69c3e9"}, "peaks": [[75.007103, 44.0], [83.012199, 261.0], [83.049004, 37.0], [85.027802, 176.0], [89.022797, 232.0], [96.9589, 19.0], [99.0438, 27.0], [101.016098, 25.0], [101.022903, 858.0], [103.038498, 999.0], [109.028099, 72.0], [113.022903, 716.0], [127.038597, 129.0], [129.687393, 22.0], [131.0336, 269.0], [140.1073, 134.0], [145.049393, 380.0], [156.400803, 20.0], [175.060394, 119.0], [184.096802, 66.0], [188.829498, 20.0], [220.860001, 19.0], [316.140503, 29.0], [334.150604, 83.0], [376.162506, 85.0], [379.91861, 19.0], [389.697815, 19.0], [402.177399, 33.0], [420.18869, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arcyriaflavin A (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_75_tech1-neg:scan:2977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340166", "EXTRACTSCAN": "18627", "SCANS": "18627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009000000-585b1d4a1aa701e04d22"}, "peaks": [[279.128113, 15.0], [280.098114, 12.0], [294.018799, 19.0], [322.085907, 180.0], [323.071594, 740.0], [324.071106, 999.0], [338.134491, 20.0], [339.025391, 16.0], [345.773285, 42.0], [346.679993, 13.0], [352.843903, 34.0], [356.458099, 13.0], [358.463806, 18.0], [359.384186, 12.0], [367.116394, 84.0], [368.091187, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 294.2556 Da; putative annotation: N/A; putative formula: C19H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:13452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340167", "EXTRACTSCAN": "18628", "SCANS": "18628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-9680000000-6bb5edfdaa76dbb8c284"}, "peaks": [[59.0131, 276.0], [64.542, 54.0], [69.714401, 57.0], [70.178596, 52.0], [71.013298, 427.0], [71.674301, 51.0], [73.0289, 275.0], [73.916397, 62.0], [78.414497, 54.0], [79.4627, 54.0], [85.029099, 87.0], [88.142197, 53.0], [89.024101, 88.0], [91.912903, 142.0], [96.443298, 65.0], [97.3731, 53.0], [99.925697, 82.0], [100.045197, 62.0], [101.0242, 202.0], [111.918098, 61.0], [112.985703, 70.0], [113.016701, 54.0], [113.024498, 440.0], [120.807899, 57.0], [143.035202, 63.0], [143.655807, 67.0], [152.290604, 83.0], [181.616592, 71.0], [181.758804, 78.0], [194.958801, 73.0], [255.245697, 71.0], [255.259598, 66.0], [279.232697, 999.0], [280.236206, 194.0], [288.849091, 68.0], [293.248688, 393.0], [321.243011, 145.0], [487.342712, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 67.8973 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.964000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_2_NEG_C18:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340168", "EXTRACTSCAN": "18629", "SCANS": "18629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-70346636e419221e31c7"}, "peaks": [[60.205399, 45.0], [64.471001, 60.0], [64.630898, 46.0], [72.008698, 142.0], [93.034401, 97.0], [107.050797, 82.0], [119.050201, 234.0], [137.254395, 50.0], [163.0401, 401.0], [180.066803, 999.0], [202.049194, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 256.1104 Da; putative annotation: N/A; putative formula: C9H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E10_Bell_pepper:scan:1249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340169", "EXTRACTSCAN": "18630", "SCANS": "18630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-6905330000-75b4069a19d5cbbb4884"}, "peaks": [[59.013199, 438.0], [61.9874, 62.0], [71.0131, 360.0], [72.992699, 146.0], [73.028503, 31.0], [75.008499, 144.0], [85.0289, 175.0], [89.0242, 361.0], [94.994904, 28.0], [101.0243, 89.0], [112.985802, 27.0], [113.024498, 114.0], [119.034698, 52.0], [121.029198, 31.0], [123.008202, 25.0], [137.024902, 67.0], [138.031601, 170.0], [139.039902, 85.0], [153.055695, 217.0], [160.016006, 29.0], [166.063004, 68.0], [167.035507, 51.0], [175.097107, 999.0], [179.055206, 57.0], [181.085907, 28.0], [187.039597, 54.0], [197.046204, 125.0], [202.062607, 110.0], [203.071793, 53.0], [233.083298, 83.0], [326.078186, 28.0], [341.104889, 356.0], [355.117188, 61.0], [356.127014, 159.0], [358.106689, 69.0], [359.112793, 114.0], [371.113312, 43.0], [371.14801, 395.0], [373.127991, 190.0], [386.134399, 57.0], [389.124115, 28.0], [401.1604, 94.0], [404.152008, 159.0], [405.154785, 29.0], [419.168915, 425.0], [421.121399, 28.0], [434.15451, 28.0], [435.160187, 78.0], [551.219482, 916.0], [597.219482, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 692.4139 Da; putative annotation: N/A; putative formula: C38H60O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1033.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ122_neg_1:scan:4346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340170", "EXTRACTSCAN": "18631", "SCANS": "18631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4981252130-22b3fd5c59c684fbcd54"}, "peaks": [[85.028702, 156.0], [89.023399, 305.0], [101.023598, 177.0], [113.023499, 429.0], [121.415398, 113.0], [129.403595, 115.0], [143.034698, 211.0], [161.045303, 161.0], [214.819794, 129.0], [218.478104, 999.0], [303.150696, 248.0], [415.321991, 339.0], [541.352295, 150.0], [559.368286, 550.0], [691.403015, 314.0], [709.416199, 197.0], [871.473572, 516.0], [1033.512085, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 900.4727 Da; putative annotation: N/A; putative formula: C59H60N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1079.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340171", "EXTRACTSCAN": "18632", "SCANS": "18632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-4900000020-66b50b41cc9f6c4c80d2"}, "peaks": [[83.012901, 46.0], [85.028503, 247.0], [87.007797, 51.0], [89.023399, 766.0], [95.012802, 134.0], [96.829399, 44.0], [97.028503, 54.0], [99.007698, 23.0], [101.023399, 534.0], [113.016502, 13.0], [113.023399, 999.0], [115.039299, 10.0], [119.033997, 158.0], [125.023399, 80.0], [127.039299, 12.0], [131.034103, 92.0], [137.023605, 10.0], [142.026199, 85.0], [143.034103, 239.0], [149.044693, 70.0], [155.0345, 19.0], [161.044693, 485.0], [179.055496, 330.0], [217.070999, 16.0], [217.861206, 10.0], [303.146088, 14.0], [305.0896, 11.0], [323.099701, 11.0], [385.31131, 30.0], [511.343689, 54.0], [691.407898, 16.0], [709.416992, 125.0], [721.417786, 68.0], [739.42627, 35.0], [871.471191, 962.0], [1033.524414, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propanoic acid, 2-methyl-2-[4-[[[[4-methyl-2-[4-(trifluoromethyl)phenyl]-5- thiazolyl]carbonyl]amino]methyl]phenoxy]- (delta mass: 290.0728 Da; putative annotation: N/A; putative formula: C14H14N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:1196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340172", "EXTRACTSCAN": "18633", "SCANS": "18633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0091400000-aab222420670dd8f86c1"}, "peaks": [[62.096199, 11.0], [109.029297, 19.0], [123.044601, 16.0], [125.016197, 14.0], [125.024399, 23.0], [131.646698, 13.0], [137.024002, 17.0], [156.387695, 15.0], [179.034607, 14.0], [184.502701, 14.0], [199.039505, 21.0], [215.034897, 26.0], [227.034805, 42.0], [242.021606, 58.0], [243.0298, 479.0], [255.029999, 36.0], [257.045502, 142.0], [270.016205, 103.0], [271.024689, 475.0], [285.040405, 275.0], [286.048004, 48.0], [289.071686, 73.0], [299.019409, 132.0], [300.027496, 66.0], [314.043488, 197.0], [315.05191, 40.0], [325.183807, 29.0], [332.465515, 16.0], [360.97171, 15.0], [477.103607, 999.0], [677.743713, 14.0], [757.200378, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 306.0746 Da; putative annotation: N/A; putative formula: C8H14N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_107:scan:1628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340173", "EXTRACTSCAN": "18634", "SCANS": "18634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9620000000-c722f16b1720b352bdec"}, "peaks": [[57.034, 433.0], [58.029099, 309.0], [59.0126, 999.0], [71.012901, 277.0], [72.991699, 742.0], [73.028999, 345.0], [75.007896, 252.0], [82.337303, 190.0], [85.027901, 558.0], [87.007202, 999.0], [89.023201, 562.0], [95.048302, 256.0], [97.027603, 403.0], [98.023697, 207.0], [99.006798, 304.0], [99.042999, 272.0], [107.0495, 224.0], [109.027, 252.0], [111.043503, 418.0], [112.037697, 310.0], [113.022598, 609.0], [121.063103, 250.0], [122.061203, 249.0], [124.0392, 250.0], [137.059006, 298.0], [137.096298, 243.0], [138.054001, 239.0], [147.080307, 360.0], [149.058899, 297.0], [163.075104, 196.0], [173.0952, 250.0], [175.110596, 375.0], [176.071106, 254.0], [201.091003, 368.0], [201.127197, 417.0], [202.123199, 246.0], [245.117905, 564.0], [247.153702, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 610.3498 Da; putative annotation: N/A; putative formula: C28H54N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F7_684:scan:1402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340174", "EXTRACTSCAN": "18635", "SCANS": "18635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9600010020-d253bdd2f3d0be7931fd"}, "peaks": [[59.013199, 511.0], [60.206001, 250.0], [71.013199, 807.0], [72.992599, 490.0], [75.008003, 292.0], [85.029099, 618.0], [113.0243, 999.0], [175.024597, 311.0], [185.481705, 330.0], [193.035797, 286.0], [196.664001, 288.0], [486.962585, 287.0], [506.432404, 295.0], [527.78302, 335.0], [803.380188, 934.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 638.222 Da; putative annotation: N/A; putative formula: C44H26N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340175", "EXTRACTSCAN": "18636", "SCANS": "18636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9620100000-f95fe183a4485caa3e1a"}, "peaks": [[50.439201, 91.0], [51.069599, 87.0], [59.012402, 347.0], [71.012299, 356.0], [73.028, 670.0], [84.292099, 113.0], [87.007202, 218.0], [87.1586, 136.0], [89.022903, 436.0], [96.958801, 244.0], [96.968201, 122.0], [97.027901, 247.0], [101.022903, 999.0], [105.567101, 138.0], [113.023201, 340.0], [161.0448, 598.0], [219.085602, 234.0], [221.066193, 270.0], [279.108185, 207.0], [398.812286, 139.0], [424.315887, 168.0], [441.165009, 203.0], [586.766479, 151.0], [661.258972, 188.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 281.964 Da; putative annotation: N/A; putative formula: C6H10N2O3P4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201904_SW_2026_neg:scan:4132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340176", "EXTRACTSCAN": "18637", "SCANS": "18637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvx-5903000000-99a65de975ff8063e411"}, "peaks": [[54.7374, 28.0], [56.388302, 26.0], [59.013401, 204.0], [71.013496, 153.0], [72.129501, 29.0], [73.029198, 52.0], [80.1203, 28.0], [80.916603, 48.0], [85.029404, 60.0], [87.008598, 640.0], [87.485001, 26.0], [88.664703, 29.0], [97.029503, 69.0], [99.045197, 39.0], [101.0243, 781.0], [106.617699, 29.0], [107.530701, 28.0], [111.602203, 35.0], [113.024399, 149.0], [114.7519, 29.0], [115.040199, 58.0], [125.0242, 98.0], [127.0401, 29.0], [137.060593, 28.0], [143.034897, 999.0], [159.296005, 36.0], [161.045502, 109.0], [182.607498, 28.0], [197.022003, 78.0], [199.019104, 58.0], [210.502502, 54.0], [359.031097, 180.0], [361.028015, 405.0], [367.976501, 31.0], [397.003998, 456.0], [443.102692, 73.0], [443.138397, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 41.0257 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "166.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_39_Col_FR_3h_5ul_ddms2:scan:8437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340177", "EXTRACTSCAN": "18638", "SCANS": "18638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-7900000000-155228ed5a00471aa285"}, "peaks": [[50.734901, 179.0], [50.750301, 180.0], [56.456902, 182.0], [58.028702, 228.0], [61.5816, 190.0], [63.299999, 191.0], [63.491199, 176.0], [65.013397, 565.0], [65.997398, 600.0], [67.028999, 643.0], [68.013, 679.0], [70.7817, 199.0], [71.004997, 175.0], [71.077202, 174.0], [77.013298, 225.0], [78.514099, 210.0], [81.044601, 605.0], [82.028801, 367.0], [83.023903, 258.0], [84.007797, 206.0], [90.813004, 173.0], [95.023903, 436.0], [96.007896, 330.0], [97.039497, 187.0], [98.023598, 801.0], [103.105904, 181.0], [108.020401, 227.0], [109.039597, 911.0], [109.852501, 177.0], [111.018898, 227.0], [116.251198, 186.0], [118.039902, 228.0], [119.429703, 215.0], [120.055496, 308.0], [121.039299, 198.0], [123.018898, 228.0], [123.055099, 288.0], [124.050301, 212.0], [125.034401, 999.0], [126.492798, 187.0], [129.625397, 183.0], [139.013794, 822.0], [139.050095, 985.0], [150.007904, 234.0], [152.835495, 188.0], [161.229904, 175.0], [166.013397, 724.0], [166.024704, 519.0], [166.049805, 691.0], [166.061096, 658.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-3-(trifluoromethyl)benzo[c][1,8]naphthyridin-6(5H)-one (delta mass: 79.952 Da; putative annotation: N/A; putative formula: H3O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T4_neg_1:scan:2178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340178", "EXTRACTSCAN": "18639", "SCANS": "18639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1296000000-f4319246b2b0e676d510"}, "peaks": [[59.012402, 19.0], [69.261902, 11.0], [79.956398, 39.0], [80.915298, 11.0], [80.964203, 48.0], [96.958603, 19.0], [107.049301, 127.0], [122.0364, 34.0], [183.011703, 25.0], [185.998093, 18.0], [187.0065, 57.0], [213.091293, 10.0], [269.154907, 14.0], [277.054291, 999.0], [277.108704, 14.0], [295.131287, 14.0], [313.108795, 13.0], [313.145813, 30.0], [313.182007, 12.0], [357.01181, 347.0], [357.13739, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Azacytidine (delta mass: 37.9628 Da; putative annotation: N/A; putative formula: C2H-2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_30NEG:scan:1419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340179", "EXTRACTSCAN": "18640", "SCANS": "18640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-8790000000-990a4a08602c39328557"}, "peaks": [[55.2453, 55.0], [55.730301, 58.0], [56.255299, 63.0], [60.357399, 78.0], [60.634102, 79.0], [63.2337, 66.0], [63.384602, 62.0], [67.146301, 68.0], [71.230003, 69.0], [74.880302, 65.0], [77.375397, 66.0], [77.7267, 64.0], [78.810799, 68.0], [81.187798, 71.0], [81.4217, 62.0], [82.029999, 91.0], [93.708397, 76.0], [99.652496, 62.0], [110.0252, 273.0], [111.020798, 458.0], [112.659401, 75.0], [134.107498, 70.0], [140.036194, 79.0], [179.094299, 62.0], [179.599792, 73.0], [200.057693, 201.0], [217.787201, 68.0], [243.064301, 999.0], [281.248291, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 217.1202 Da; putative annotation: N/A; putative formula: C12H15N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340180", "EXTRACTSCAN": "18641", "SCANS": "18641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0091400000-7ff92b85e4ca682eab5e"}, "peaks": [[53.2864, 11.0], [59.014, 18.0], [65.030701, 11.0], [73.029404, 17.0], [87.009003, 12.0], [100.481903, 11.0], [106.102203, 12.0], [123.044601, 12.0], [152.386703, 13.0], [195.967606, 12.0], [202.078705, 999.0], [203.082108, 135.0], [230.269806, 11.0], [234.999496, 12.0], [241.783096, 12.0], [278.649506, 13.0], [283.333801, 12.0], [299.202087, 29.0], [331.22879, 19.0], [343.155914, 26.0], [343.190186, 44.0], [351.180298, 22.0], [375.183197, 14.0], [375.218109, 28.0], [375.252991, 17.0], [387.179199, 28.0], [419.172913, 132.0], [419.208893, 342.0], [419.244995, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 18.0113 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_I_MSMS:scan:3870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340181", "EXTRACTSCAN": "18642", "SCANS": "18642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2090000000-fc0c13d06786dcdd3be7"}, "peaks": [[70.029404, 10.0], [72.045097, 21.0], [79.298302, 17.0], [91.055199, 39.0], [92.928802, 11.0], [98.024696, 278.0], [176.108704, 31.0], [202.088303, 999.0], [219.846497, 143.0], [219.991104, 21.0], [220.098907, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 108.0576 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_054:scan:1796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340182", "EXTRACTSCAN": "18643", "SCANS": "18643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9800000000-079e9a700e8c7e5c13c5"}, "peaks": [[57.033501, 740.0], [59.012901, 999.0], [71.013702, 361.0], [71.048798, 241.0], [72.992203, 618.0], [73.028397, 616.0], [77.824402, 200.0], [80.9645, 240.0], [81.740799, 171.0], [83.049004, 495.0], [85.028397, 432.0], [87.007401, 561.0], [87.0439, 198.0], [95.048599, 359.0], [97.028503, 332.0], [97.065102, 424.0], [99.0438, 356.0], [101.023399, 218.0], [101.130501, 160.0], [106.928101, 178.0], [107.048798, 212.0], [109.064499, 452.0], [111.043297, 348.0], [113.022797, 198.0], [115.038902, 227.0], [123.080803, 376.0], [125.059502, 657.0], [127.0383, 236.0], [133.100998, 281.0], [135.079697, 207.0], [137.059998, 266.0], [139.076004, 292.0], [149.096695, 311.0], [151.074997, 515.0], [151.111893, 691.0], [153.090103, 187.0], [167.104004, 185.0], [177.090698, 381.0], [195.1008, 472.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 80.0433 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:2670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340183", "EXTRACTSCAN": "18644", "SCANS": "18644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-dd5e1e3acacdf5f774bf"}, "peaks": [[50.001202, 60.0], [59.010101, 70.0], [59.965099, 60.0], [61.9865, 211.0], [62.979599, 60.0], [64.003098, 60.0], [66.031601, 141.0], [69.030701, 60.0], [78.031303, 60.0], [79.9561, 60.0], [92.023201, 60.0], [96.010201, 60.0], [96.982201, 60.0], [104.034401, 60.0], [108.034203, 60.0], [109.038597, 60.0], [116.048203, 70.0], [117.675301, 60.0], [118.033897, 281.0], [121.999901, 60.0], [123.029701, 60.0], [123.179398, 60.0], [124.038803, 351.0], [125.0158, 60.0], [126.044098, 60.0], [137.023102, 70.0], [138.9944, 60.0], [143.605103, 60.0], [144.043304, 999.0], [144.438293, 60.0], [144.597107, 60.0], [145.207794, 60.0], [145.390793, 70.0], [146.838196, 70.0], [150.046997, 60.0], [152.0298, 60.0], [169.021698, 60.0], [181.042496, 141.0], [182.158005, 60.0], [188.029694, 60.0], [191.016998, 60.0], [195.070694, 60.0], [222.082108, 70.0], [223.960495, 60.0], [224.074097, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 392.0941 Da; putative annotation: N/A; putative formula: C19H22O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096919_n:scan:1179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340184", "EXTRACTSCAN": "18645", "SCANS": "18645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ks-5977000000-e5a57e28f52c929afaae"}, "peaks": [[54.09, 55.0], [54.754902, 43.0], [59.012402, 402.0], [64.810501, 60.0], [65.693497, 52.0], [70.916901, 52.0], [71.012199, 258.0], [83.048798, 196.0], [89.023003, 515.0], [101.022903, 193.0], [108.167603, 59.0], [113.023003, 128.0], [119.033096, 137.0], [132.041901, 68.0], [153.054398, 88.0], [161.042496, 67.0], [167.070908, 68.0], [167.107101, 92.0], [179.055405, 158.0], [183.029099, 79.0], [187.097, 70.0], [189.091202, 999.0], [193.257004, 58.0], [197.044998, 287.0], [202.661697, 57.0], [209.078903, 246.0], [209.095398, 204.0], [210.080704, 128.0], [211.097, 158.0], [239.056305, 215.0], [262.462891, 61.0], [295.134094, 956.0], [296.105713, 70.0], [300.100311, 135.0], [311.079193, 122.0], [312.101105, 227.0], [315.123901, 977.0], [327.125092, 416.0], [341.088898, 227.0], [411.562805, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP014913 Trehalose|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol (delta mass: 84.0575 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340185", "EXTRACTSCAN": "18646", "SCANS": "18646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-5910000000-85ba3557c1ce39ecb51a"}, "peaks": [[59.0158, 451.0], [71.013901, 87.0], [73.031998, 59.0], [83.016296, 63.0], [85.026497, 96.0], [87.007896, 790.0], [89.030899, 245.0], [96.960701, 102.0], [100.750397, 139.0], [101.021896, 469.0], [101.060898, 917.0], [113.024498, 147.0], [115.0756, 999.0], [143.066605, 41.0], [162.054794, 132.0], [212.049606, 302.0], [214.059692, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-DEOXYGUANOSINE 5'-DIPHOSPHATE (delta mass: 77.9777 Da; putative annotation: N/A; putative formula: CH2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_15:scan:7517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340186", "EXTRACTSCAN": "18647", "SCANS": "18647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1910300000-0b09c5e1df2b21ad626c"}, "peaks": [[78.958, 127.0], [78.960403, 15.0], [129.295502, 10.0], [134.046799, 18.0], [158.924805, 999.0], [174.979706, 28.0], [176.935501, 161.0], [189.076401, 29.0], [227.068695, 12.0], [238.891693, 42.0], [263.196808, 10.0], [272.957794, 115.0], [300.062714, 14.0], [328.045288, 41.0], [352.922791, 13.0], [408.011902, 321.0], [426.022491, 138.0], [469.979187, 40.0], [487.978607, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 582.182 Da; putative annotation: N/A; putative formula: C25H34N4O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340187", "EXTRACTSCAN": "18648", "SCANS": "18648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-b2ae022b1a90e94a721a"}, "peaks": [[109.028198, 11.0], [117.033203, 58.0], [133.028305, 14.0], [134.036102, 612.0], [135.043198, 26.0], [149.059601, 92.0], [161.0233, 35.0], [178.026505, 24.0], [179.033997, 31.0], [193.049698, 999.0], [194.052994, 37.0], [311.056702, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 144.0419 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G2_248:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340188", "EXTRACTSCAN": "18649", "SCANS": "18649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9525500000-7ef485713fe66a226759"}, "peaks": [[59.012901, 373.0], [60.257401, 223.0], [69.5821, 273.0], [71.013, 368.0], [89.023697, 451.0], [101.0243, 550.0], [106.383102, 249.0], [132.078796, 285.0], [221.066605, 407.0], [300.125214, 336.0], [323.098114, 495.0], [396.702911, 272.0], [485.149689, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester (delta mass: 25.989 Da; putative annotation: N/A; putative formula: H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_110:scan:2415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340189", "EXTRACTSCAN": "18650", "SCANS": "18650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0029000000-768313b49e03c4800c94"}, "peaks": [[122.073502, 10.0], [143.096695, 14.0], [173.282593, 15.0], [175.105698, 12.0], [204.885101, 11.0], [208.882294, 19.0], [213.082001, 17.0], [229.357895, 25.0], [243.257599, 13.0], [247.239197, 45.0], [249.395203, 14.0], [257.210297, 25.0], [259.204498, 36.0], [261.247009, 10.0], [263.327393, 18.0], [264.09729, 11.0], [273.376709, 112.0], [277.180389, 15.0], [279.171906, 17.0], [285.325104, 23.0], [291.187897, 196.0], [293.231812, 11.0], [298.914398, 18.0], [303.162811, 97.0], [305.112793, 28.0], [311.011597, 26.0], [317.19281, 283.0], [319.100494, 17.0], [321.310791, 18.0], [333.213409, 64.0], [335.166992, 999.0], [343.252502, 74.0], [347.129395, 115.0], [351.144897, 12.0], [361.158905, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 206.0576 Da; putative annotation: SINAPIC ACID CollisionEnergy:102040; putative formula: C11H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:3012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340190", "EXTRACTSCAN": "18651", "SCANS": "18651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9650000000-3b9c443a8845a18674d5"}, "peaks": [[52.133499, 62.0], [57.0331, 95.0], [59.012402, 544.0], [62.373501, 55.0], [64.207497, 67.0], [71.012299, 390.0], [71.048698, 77.0], [72.991798, 122.0], [75.007301, 275.0], [79.9562, 67.0], [85.028, 728.0], [87.007202, 138.0], [88.016197, 68.0], [89.022797, 110.0], [95.012299, 160.0], [99.007401, 232.0], [103.002197, 117.0], [109.028198, 112.0], [113.023003, 541.0], [117.0177, 129.0], [135.346298, 68.0], [149.022507, 327.0], [152.010406, 126.0], [163.039307, 108.0], [164.046295, 456.0], [165.055603, 78.0], [167.978104, 70.0], [179.070602, 127.0], [193.013397, 200.0], [205.050705, 78.0], [208.037094, 999.0], [223.060806, 922.0], [223.096405, 111.0], [399.087891, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 314.1733 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097005_n:scan:900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340191", "EXTRACTSCAN": "18652", "SCANS": "18652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6923400000-5940bd28c338d4322e8b"}, "peaks": [[57.9035, 135.0], [59.012402, 264.0], [63.6875, 146.0], [71.012299, 463.0], [73.027901, 203.0], [89.023003, 290.0], [101.023003, 472.0], [113.023201, 236.0], [126.049301, 172.0], [133.737595, 174.0], [161.044098, 360.0], [193.084198, 638.0], [198.798904, 165.0], [230.8759, 172.0], [280.164612, 184.0], [289.071686, 225.0], [326.858887, 184.0], [327.117004, 177.0], [331.175903, 293.0], [334.264008, 184.0], [463.218811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 882.4621 Da; putative annotation: 26-Desglucoavenacoside A; putative formula: C45H70O17)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1043.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:1113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340192", "EXTRACTSCAN": "18653", "SCANS": "18653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9710000000-fa5a8096b12b8e984b01"}, "peaks": [[51.5928, 63.0], [55.088699, 69.0], [59.012501, 753.0], [62.934898, 59.0], [71.012398, 441.0], [73.028, 237.0], [83.012199, 119.0], [85.028099, 250.0], [87.007301, 82.0], [87.043999, 101.0], [87.183998, 67.0], [89.023003, 405.0], [90.080002, 70.0], [90.752098, 76.0], [94.8358, 70.0], [101.023102, 999.0], [103.038597, 191.0], [112.984299, 69.0], [113.023102, 241.0], [115.038597, 76.0], [119.0336, 183.0], [132.627594, 64.0], [141.530807, 68.0], [143.033997, 259.0], [151.860107, 73.0], [163.060104, 188.0], [169.4142, 69.0], [205.071396, 174.0], [212.978104, 69.0], [285.724487, 78.0], [378.727814, 87.0], [677.163513, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1090.5951 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C54H90O22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1269.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8392:scan:383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340193", "EXTRACTSCAN": "18654", "SCANS": "18654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3790001100-f044264ead242e14cbe3"}, "peaks": [[83.013199, 74.0], [85.030197, 142.0], [87.012802, 103.0], [89.022499, 336.0], [97.0326, 111.0], [101.022598, 267.0], [113.0242, 424.0], [119.035698, 422.0], [121.027, 83.0], [125.019302, 157.0], [131.033798, 100.0], [131.577194, 55.0], [141.014008, 70.0], [143.039001, 233.0], [159.027695, 106.0], [161.046799, 370.0], [169.008194, 50.0], [173.044205, 73.0], [179.057693, 75.0], [191.055496, 172.0], [201.007706, 53.0], [219.042099, 83.0], [221.066498, 106.0], [275.078613, 376.0], [305.096497, 64.0], [323.0914, 50.0], [409.304688, 57.0], [439.329498, 49.0], [490.906189, 56.0], [603.374207, 101.0], [605.414978, 177.0], [607.38739, 53.0], [673.314087, 57.0], [749.467773, 50.0], [765.450012, 126.0], [767.464111, 78.0], [768.465088, 165.0], [929.577881, 48.0], [1041.529419, 71.0], [1059.48877, 55.0], [1059.965454, 47.0], [1091.515747, 93.0], [1091.581177, 79.0], [1091.619873, 85.0], [1191.593628, 71.0], [1221.592285, 489.0], [1222.5896, 341.0], [1223.614868, 999.0], [1224.604248, 554.0], [1225.616821, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 762.4429 Da; putative annotation: Massbank:PR307756 Saikosaponin b2; putative formula: C42H66O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.478000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:4529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340194", "EXTRACTSCAN": "18655", "SCANS": "18655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0900000016-66d43700cbc15f93b191"}, "peaks": [[95.229698, 27.0], [101.017303, 84.0], [101.771698, 43.0], [103.003601, 81.0], [112.984299, 75.0], [113.024597, 303.0], [131.035599, 146.0], [131.8564, 32.0], [157.0177, 59.0], [161.044998, 245.0], [193.035995, 999.0], [193.116806, 43.0], [193.190094, 43.0], [193.709702, 26.0], [195.040405, 68.0], [221.062393, 63.0], [222.001297, 34.0], [442.955292, 28.0], [455.31601, 54.0], [647.330505, 44.0], [650.357727, 41.0], [661.312622, 63.0], [691.37323, 64.0], [716.218689, 31.0], [750.375793, 64.0], [779.414185, 57.0], [827.443176, 49.0], [841.22168, 36.0], [841.416626, 115.0], [842.225891, 59.0], [842.42749, 117.0], [843.174988, 26.0], [843.418213, 84.0], [916.364014, 63.0], [928.37323, 86.0], [938.509277, 64.0], [939.79718, 66.0], [953.774719, 61.0], [954.442871, 32.0], [954.669373, 34.0], [954.854004, 54.0], [955.076172, 30.0], [955.254028, 64.0], [955.307373, 26.0], [955.349792, 41.0], [955.451599, 820.0], [955.555786, 43.0], [955.683716, 34.0], [955.756775, 37.0], [955.791077, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340195", "EXTRACTSCAN": "18656", "SCANS": "18656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9210000000-f80a8fd8e8a8f9b09adc"}, "peaks": [[55.017601, 52.0], [57.033199, 66.0], [58.004601, 27.0], [59.009499, 45.0], [59.012501, 999.0], [61.237499, 21.0], [69.033302, 89.0], [69.095001, 184.0], [71.012497, 583.0], [72.991699, 133.0], [73.028099, 134.0], [75.007301, 55.0], [79.955902, 25.0], [80.963799, 43.0], [81.033302, 24.0], [83.012497, 90.0], [83.048798, 33.0], [85.028198, 263.0], [85.999496, 31.0], [87.0075, 344.0], [89.023102, 370.0], [95.012604, 44.0], [96.007698, 23.0], [96.775398, 32.0], [96.7808, 46.0], [97.028297, 28.0], [99.0075, 87.0], [99.043602, 25.0], [101.023102, 400.0], [103.002502, 41.0], [111.043503, 34.0], [113.022903, 219.0], [119.033699, 128.0], [125.022598, 51.0], [127.037804, 26.0], [129.017807, 78.0], [131.032806, 31.0], [143.033905, 35.0], [147.028397, 39.0], [155.033096, 40.0], [161.043701, 36.0], [217.034897, 54.0], [235.0466, 236.0], [235.081497, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 98.015 Da; putative annotation: N/A; putative formula: C2H3N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_01-02:scan:120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340196", "EXTRACTSCAN": "18657", "SCANS": "18657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g1-7900000000-65a0200a03e2834e8a13"}, "peaks": [[58.029202, 26.0], [59.013302, 113.0], [71.013397, 128.0], [72.992699, 104.0], [73.029099, 33.0], [78.958702, 494.0], [80.964798, 18.0], [83.013603, 45.0], [84.008698, 25.0], [84.045197, 14.0], [85.029198, 55.0], [87.008598, 91.0], [88.987801, 17.0], [89.0242, 631.0], [96.959999, 98.0], [96.969498, 698.0], [99.008698, 15.0], [101.024399, 43.0], [103.003601, 46.0], [110.985397, 999.0], [111.020103, 22.0], [111.9888, 17.0], [112.040604, 14.0], [113.024498, 133.0], [115.003799, 54.0], [115.020897, 78.0], [128.0354, 277.0], [129.019501, 17.0], [129.038696, 24.0], [131.035202, 39.0], [133.014404, 92.0], [135.031403, 14.0], [142.051102, 63.0], [146.046097, 14.0], [155.046402, 16.0], [157.031601, 42.0], [159.010895, 29.0], [170.045807, 33.0], [172.0616, 19.0], [175.024994, 42.0], [175.042099, 66.0], [176.936096, 286.0], [193.035507, 243.0], [194.038895, 26.0], [194.946701, 195.0], [200.056396, 64.0], [231.032104, 29.0], [245.078201, 24.0], [290.087799, 39.0], [291.053406, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 398.1364 Da; putative annotation: N/A; putative formula: C22H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:9271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340197", "EXTRACTSCAN": "18658", "SCANS": "18658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9723000000-5a6ce002199ea70fdc81"}, "peaks": [[54.685501, 43.0], [57.033901, 43.0], [57.9492, 47.0], [58.329399, 44.0], [58.7276, 52.0], [59.013199, 467.0], [67.6073, 44.0], [67.811501, 50.0], [68.670097, 52.0], [68.9953, 52.0], [71.013298, 473.0], [73.029099, 52.0], [77.214996, 44.0], [85.029198, 80.0], [87.024696, 49.0], [89.024101, 999.0], [89.026703, 75.0], [90.593399, 46.0], [99.861603, 52.0], [101.024399, 292.0], [102.688499, 50.0], [112.985802, 222.0], [113.024597, 166.0], [125.024597, 212.0], [130.347504, 49.0], [131.035004, 273.0], [132.832596, 52.0], [133.403595, 51.0], [149.045502, 359.0], [152.435394, 44.0], [160.849396, 52.0], [161.045898, 52.0], [169.014404, 62.0], [173.151901, 60.0], [190.5466, 51.0], [191.056305, 104.0], [192.115997, 53.0], [207.138794, 492.0], [208.142303, 80.0], [256.621002, 53.0], [264.475494, 49.0], [293.087799, 129.0], [300.02771, 378.0], [301.035706, 303.0], [316.237915, 52.0], [321.113403, 271.0], [339.124207, 160.0], [408.76709, 52.0], [418.511597, 62.0], [433.079315, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 849.2702 Da; putative annotation: N/A; putative formula: C61H39NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "998.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340198", "EXTRACTSCAN": "18659", "SCANS": "18659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-4900010000-2a9f6629e0ef93202c03"}, "peaks": [[71.013, 667.0], [73.028503, 402.0], [78.725304, 105.0], [85.0289, 265.0], [86.510902, 118.0], [89.023499, 416.0], [89.801804, 99.0], [101.023598, 685.0], [113.023598, 999.0], [114.824501, 126.0], [128.034393, 145.0], [131.034103, 874.0], [131.070206, 526.0], [149.044998, 272.0], [191.056, 176.0], [222.344894, 194.0], [461.141998, 159.0], [497.153198, 149.0], [527.16217, 191.0], [557.165588, 144.0], [584.173279, 144.0], [731.218018, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-3-(4-Hydroxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 87.9724 Da; putative annotation: N/A; putative formula: CN2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_96RM_GW-9591-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run789:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340199", "EXTRACTSCAN": "18660", "SCANS": "18660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-26bd41117a820cef6bdb"}, "peaks": [[55.592999, 11.0], [59.822399, 11.0], [130.537399, 11.0], [172.016998, 29.0], [173.019608, 60.0], [177.055206, 19.0], [178.059402, 17.0], [187.040405, 42.0], [188.043594, 153.0], [205.050293, 77.0], [206.053894, 320.0], [235.061493, 147.0], [236.064606, 999.0], [280.054108, 112.0], [324.043793, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:9844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340200", "EXTRACTSCAN": "18661", "SCANS": "18661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gi-9787000000-ca55c08fc94c49b79197"}, "peaks": [[54.029598, 92.0], [54.786301, 97.0], [59.0131, 336.0], [59.719398, 88.0], [63.838799, 94.0], [68.073601, 92.0], [71.013199, 385.0], [78.650398, 97.0], [83.049797, 999.0], [85.028999, 161.0], [89.024101, 483.0], [91.912697, 111.0], [103.740196, 91.0], [106.900398, 91.0], [109.029404, 210.0], [112.985703, 181.0], [113.024399, 127.0], [121.029503, 354.0], [135.045593, 110.0], [142.444305, 99.0], [151.039993, 249.0], [152.011307, 212.0], [153.434692, 103.0], [169.014206, 290.0], [178.695007, 111.0], [184.819305, 112.0], [189.0923, 130.0], [192.902496, 102.0], [205.0867, 700.0], [219.102798, 681.0], [234.089905, 219.0], [250.123795, 243.0], [251.126205, 109.0], [289.142487, 108.0], [294.113892, 458.0], [295.116913, 216.0], [295.134399, 135.0], [326.139587, 424.0], [327.143402, 224.0], [330.037689, 199.0], [333.734497, 114.0], [345.061615, 300.0], [349.037811, 121.0], [356.12561, 115.0], [363.847595, 125.0], [371.1492, 794.0], [372.153107, 166.0], [440.256714, 135.0], [459.456909, 103.0], [509.9841, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 60.0229 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:4836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340201", "EXTRACTSCAN": "18662", "SCANS": "18662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-2a5de524b8a9ab02abea"}, "peaks": [[59.012798, 999.0], [69.032303, 16.0], [71.011497, 74.0], [73.028198, 40.0], [81.0382, 16.0], [83.013603, 40.0], [85.027, 103.0], [87.009499, 300.0], [89.024101, 53.0], [95.014397, 24.0], [97.026398, 32.0], [99.007698, 85.0], [101.027397, 40.0], [113.026199, 24.0], [117.0187, 89.0], [124.0084, 16.0], [125.026199, 64.0], [129.016006, 24.0], [130.994904, 16.0], [141.018906, 40.0], [147.033005, 16.0], [159.031799, 32.0], [161.046204, 237.0], [177.039001, 24.0], [179.056793, 265.0], [223.024704, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 323.8621 Da; putative annotation: N/A; putative formula: C12H4O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.898000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098391_n:scan:103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340202", "EXTRACTSCAN": "18663", "SCANS": "18663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9720000000-c2648f60b6690f3f071c"}, "peaks": [[54.408001, 110.0], [56.770802, 97.0], [61.960098, 91.0], [66.578499, 88.0], [68.887604, 98.0], [71.012299, 283.0], [71.741898, 107.0], [72.991798, 189.0], [75.007301, 130.0], [85.028, 186.0], [89.022697, 165.0], [92.926498, 999.0], [94.923599, 730.0], [101.023102, 239.0], [102.955597, 177.0], [105.728302, 118.0], [112.088097, 120.0], [113.0233, 571.0], [118.666702, 117.0], [119.033798, 128.0], [126.5084, 116.0], [131.033905, 139.0], [154.897705, 139.0], [161.044998, 139.0], [175.024399, 276.0], [176.900604, 221.0], [186.657806, 120.0], [222.894196, 134.0], [228.842407, 165.0], [236.856903, 217.0], [244.889297, 123.0], [250.833694, 114.0], [260.873688, 274.0], [312.696991, 131.0], [357.104797, 125.0], [457.123688, 152.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060\"\" (delta mass: 70.0267 Da; putative annotation: N/A; putative formula: CH2N4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A15M_Neg_MS2_rep1:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340203", "EXTRACTSCAN": "18664", "SCANS": "18664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4798000000-7e7c078394bb8e3010f4"}, "peaks": [[58.0298, 107.0], [59.013802, 373.0], [71.013802, 94.0], [72.993103, 80.0], [80.965103, 121.0], [83.013802, 94.0], [85.029503, 121.0], [86.024696, 83.0], [87.008797, 157.0], [89.0243, 130.0], [98.024696, 95.0], [100.040298, 996.0], [101.0243, 133.0], [110.024696, 138.0], [112.040398, 545.0], [113.0243, 125.0], [124.040298, 132.0], [128.035294, 141.0], [138.056, 91.0], [140.0354, 86.0], [142.050995, 114.0], [150.056107, 93.0], [154.050995, 87.0], [201.070908, 412.0], [202.072296, 430.0], [202.078796, 999.0], [203.082001, 86.0], [203.087097, 151.0], [204.103104, 85.0], [230.118896, 134.0], [248.129105, 155.0], [249.124207, 91.0], [274.10849, 149.0], [274.119507, 80.0], [292.082397, 88.0], [292.11911, 239.0], [292.129791, 81.0], [318.098389, 156.0], [336.072601, 132.0], [336.108887, 393.0], [336.119507, 141.0], [336.129486, 81.0], [336.144897, 86.0], [362.087891, 115.0], [380.061615, 110.0], [380.096893, 849.0], [380.119507, 107.0], [380.134308, 236.0], [380.144714, 116.0], [380.158813, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 245.5801 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.689000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:4032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340204", "EXTRACTSCAN": "18665", "SCANS": "18665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0902020000-6f908eac93ee8257b31c"}, "peaks": [[71.014, 43.0], [89.023804, 24.0], [112.039703, 109.0], [113.022797, 55.0], [125.025299, 201.0], [126.055702, 58.0], [154.053299, 320.0], [161.045593, 131.0], [179.055695, 999.0], [184.069107, 35.0], [221.071503, 153.0], [305.088196, 135.0], [323.094391, 324.0], [503.161011, 289.0], [575.176697, 185.0], [587.078674, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 163.0636 Da; putative annotation: N/A; putative formula: C9H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_A:scan:460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340205", "EXTRACTSCAN": "18666", "SCANS": "18666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-7910000000-faafec9b9490e7008804"}, "peaks": [[50.3913, 42.0], [51.385502, 41.0], [57.033798, 54.0], [62.8456, 47.0], [79.957001, 81.0], [85.0289, 999.0], [89.024101, 52.0], [95.014, 69.0], [95.298203, 66.0], [96.959999, 319.0], [107.573097, 48.0], [113.0242, 607.0], [129.019608, 57.0], [134.0616, 269.0], [152.051498, 55.0], [172.992203, 214.0], [178.051102, 703.0], [183.913895, 71.0], [191.020294, 241.0], [206.510406, 61.0], [209.031204, 221.0], [224.955597, 52.0], [228.950897, 87.0], [285.184998, 62.0], [307.043488, 111.0], [308.047791, 66.0], [348.351898, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340206", "EXTRACTSCAN": "18667", "SCANS": "18667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-9832000000-06164cdefbf446f54dd9"}, "peaks": [[50.118, 85.0], [55.051399, 92.0], [61.058498, 96.0], [64.0308, 89.0], [64.528198, 87.0], [73.028603, 107.0], [73.060402, 103.0], [82.340897, 97.0], [84.451103, 104.0], [85.028503, 161.0], [87.007698, 999.0], [90.682503, 98.0], [96.920303, 107.0], [101.023499, 117.0], [106.502098, 92.0], [113.023399, 234.0], [116.937302, 112.0], [121.480698, 114.0], [123.453903, 99.0], [129.018402, 320.0], [131.368698, 98.0], [133.013794, 151.0], [140.663193, 100.0], [157.013199, 140.0], [168.440506, 94.0], [175.023895, 367.0], [212.133896, 91.0], [217.383301, 277.0], [254.739899, 101.0], [267.072113, 304.0], [303.509613, 171.0], [337.077789, 115.0], [355.089294, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 196.1464 Da; putative annotation: N/A; putative formula: C12H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:9139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340207", "EXTRACTSCAN": "18668", "SCANS": "18668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3911000000-ba5cf2507269c9b6fecd"}, "peaks": [[71.013, 399.0], [73.028702, 205.0], [85.0289, 149.0], [97.574303, 70.0], [101.023399, 268.0], [113.023598, 235.0], [118.781097, 73.0], [120.491203, 73.0], [161.044006, 240.0], [173.543106, 999.0], [185.263306, 70.0], [202.097794, 65.0], [269.638885, 82.0], [271.859711, 74.0], [301.972595, 68.0], [315.180603, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cellobiose (delta mass: 40.0317 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340208", "EXTRACTSCAN": "18669", "SCANS": "18669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9601000000-723cce05104adb90fe76"}, "peaks": [[57.033501, 245.0], [59.012798, 515.0], [67.383499, 80.0], [69.033401, 103.0], [71.012901, 687.0], [72.991898, 327.0], [73.028503, 360.0], [75.007599, 233.0], [81.033401, 144.0], [83.012604, 249.0], [85.028397, 999.0], [86.0, 96.0], [87.0075, 277.0], [87.044098, 160.0], [89.023102, 118.0], [95.012604, 137.0], [97.028503, 181.0], [99.0075, 246.0], [99.043999, 125.0], [101.0233, 310.0], [106.271896, 75.0], [109.028099, 229.0], [111.006897, 77.0], [111.044403, 82.0], [112.015503, 147.0], [113.023201, 459.0], [113.059196, 100.0], [115.039001, 122.0], [117.017899, 71.0], [123.044502, 84.0], [125.2995, 69.0], [125.872002, 87.0], [127.039101, 204.0], [129.018707, 143.0], [130.026398, 76.0], [131.033401, 75.0], [132.296494, 84.0], [141.017807, 70.0], [141.089096, 78.0], [143.033096, 75.0], [145.049606, 111.0], [159.064697, 96.0], [160.863205, 68.0], [173.043198, 108.0], [177.076996, 87.0], [191.091797, 372.0], [220.284698, 398.0], [327.155609, 84.0], [345.164612, 149.0], [381.140503, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 478.2148 Da; putative annotation: N/A; putative formula: C25H38N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl3:scan:7665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340209", "EXTRACTSCAN": "18670", "SCANS": "18670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-760ee5e9083f7a691d1e"}, "peaks": [[59.012299, 26.0], [85.027901, 10.0], [96.958397, 32.0], [113.022697, 15.0], [117.033096, 23.0], [134.035904, 542.0], [149.059296, 89.0], [152.994797, 22.0], [160.015198, 47.0], [175.038803, 142.0], [178.025604, 12.0], [193.0495, 999.0], [255.232193, 40.0], [277.166504, 14.0], [279.233185, 12.0], [307.122192, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 552.2588 Da; putative annotation: N/A; putative formula: C30H48OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8452:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340210", "EXTRACTSCAN": "18671", "SCANS": "18671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0515900000-b4cc3f73d17826af5277"}, "peaks": [[73.163803, 13.0], [85.030403, 22.0], [99.014, 14.0], [101.025703, 77.0], [103.041496, 31.0], [113.023003, 36.0], [125.023697, 168.0], [127.041603, 18.0], [143.037704, 34.0], [145.046005, 15.0], [161.044296, 151.0], [163.061203, 174.0], [164.018402, 11.0], [187.055801, 21.0], [188.057602, 19.0], [188.081604, 11.0], [229.065994, 13.0], [247.088196, 86.0], [260.114807, 33.0], [289.091614, 23.0], [305.433594, 10.0], [306.7883, 12.0], [307.103394, 700.0], [308.109009, 38.0], [334.105103, 16.0], [334.140686, 11.0], [406.172394, 999.0], [407.179413, 82.0], [451.148407, 13.0], [452.183105, 189.0], [453.188599, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 124.0639 Da; putative annotation: N/A; putative formula: C6H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340211", "EXTRACTSCAN": "18672", "SCANS": "18672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-9830000000-09d7a47e8b6d041b9072"}, "peaks": [[59.013199, 189.0], [61.987701, 35.0], [71.013298, 358.0], [73.028999, 33.0], [78.958603, 341.0], [85.029198, 39.0], [85.076698, 16.0], [87.008301, 25.0], [88.040001, 19.0], [89.024101, 598.0], [89.026901, 15.0], [96.969398, 999.0], [99.056198, 122.0], [100.040199, 195.0], [101.021103, 19.0], [101.0242, 297.0], [110.985199, 348.0], [112.040298, 17.0], [113.024399, 97.0], [117.066902, 45.0], [119.034897, 159.0], [122.298302, 15.0], [127.0513, 15.0], [129.066895, 177.0], [131.035004, 153.0], [132.030396, 30.0], [139.087494, 17.0], [140.071793, 29.0], [143.034897, 18.0], [149.045395, 514.0], [157.098099, 215.0], [158.101807, 29.0], [171.077499, 38.0], [176.056396, 147.0], [179.056107, 47.0], [183.077499, 21.0], [189.088196, 23.0], [189.526199, 15.0], [195.051498, 18.0], [201.088104, 688.0], [202.091507, 67.0], [209.903503, 14.0], [211.108902, 14.0], [235.8508, 18.0], [237.847595, 19.0], [239.077103, 135.0], [241.011902, 20.0], [255.098404, 15.0], [273.038086, 45.0], [273.108887, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_6b_NEG:scan:255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340212", "EXTRACTSCAN": "18673", "SCANS": "18673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9221000000-c7f0a256c44fe9ce799b"}, "peaks": [[51.919399, 96.0], [53.7691, 91.0], [59.0126, 218.0], [71.012901, 149.0], [73.028503, 107.0], [75.007698, 135.0], [76.956902, 81.0], [78.917801, 106.0], [78.957802, 120.0], [80.964203, 206.0], [85.028198, 136.0], [87.007698, 999.0], [96.959099, 766.0], [98.0243, 105.0], [99.007401, 239.0], [113.023697, 112.0], [126.904099, 259.0], [129.018707, 157.0], [143.034607, 126.0], [173.057404, 96.0], [189.040298, 258.0], [219.634598, 411.0], [219.660706, 178.0], [240.876999, 193.0], [261.117615, 93.0], [265.086487, 96.0], [265.121185, 112.0], [303.157288, 168.0], [309.071899, 108.0], [309.110107, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piperolactam B (delta mass: 74.0377 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340213", "EXTRACTSCAN": "18674", "SCANS": "18674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-1194000000-2f1befc42f5635b2e955"}, "peaks": [[56.531502, 26.0], [72.041, 26.0], [73.028099, 36.0], [74.260201, 26.0], [90.344498, 31.0], [96.783302, 30.0], [130.086304, 81.0], [154.061493, 43.0], [165.040604, 48.0], [249.673096, 30.0], [276.065887, 194.0], [277.050812, 68.0], [278.058685, 95.0], [279.054688, 56.0], [289.806, 32.0], [292.062408, 38.0], [294.077606, 999.0], [300.193207, 86.0], [368.112701, 527.0], [368.219696, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 221.018 Da; putative annotation: N/A; putative formula: C7H11NO3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:5239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340214", "EXTRACTSCAN": "18675", "SCANS": "18675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7900000000-6ffdb6a0e8951d07852d"}, "peaks": [[44.996498, 29.0], [59.0121, 224.0], [60.012798, 29.0], [61.9851, 420.0], [71.009499, 175.0], [72.012497, 29.0], [78.955803, 29.0], [83.012703, 45.0], [85.0261, 130.0], [86.0308, 110.0], [87.004601, 73.0], [88.011703, 29.0], [89.023201, 999.0], [90.025803, 110.0], [95.0093, 29.0], [96.960297, 73.0], [98.954903, 29.0], [100.037102, 45.0], [101.023499, 196.0], [102.024597, 45.0], [111.003601, 29.0], [112.038101, 29.0], [113.0205, 681.0], [114.023804, 420.0], [115.032898, 57.0], [119.034401, 216.0], [120.040802, 45.0], [131.030594, 98.0], [132.034805, 57.0], [141.015793, 45.0], [142.052399, 73.0], [143.033997, 57.0], [144.035797, 45.0], [149.042404, 45.0], [159.030304, 45.0], [160.058105, 73.0], [161.044601, 118.0], [162.052094, 73.0], [171.004898, 29.0], [178.506393, 29.0], [178.885895, 57.0], [179.055099, 371.0], [180.0569, 102.0], [221.068802, 73.0], [224.203796, 29.0], [224.405807, 29.0], [263.074799, 45.0], [340.090698, 45.0], [340.324005, 29.0], [380.971313, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid (delta mass: 180.0963 Da; putative annotation: N/A; putative formula: C11H16S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:6269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340215", "EXTRACTSCAN": "18676", "SCANS": "18676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-2966100000-1ca2ad7cd4a4ac8c9ac0"}, "peaks": [[41.9991, 155.0], [59.0112, 155.0], [61.987598, 466.0], [88.040199, 311.0], [112.073898, 155.0], [119.016197, 155.0], [122.998596, 155.0], [126.052002, 311.0], [137.097198, 155.0], [141.011597, 155.0], [145.084305, 155.0], [153.067902, 155.0], [159.013794, 155.0], [166.020493, 155.0], [171.076202, 155.0], [181.097397, 155.0], [186.074997, 133.0], [191.048203, 133.0], [192.028503, 133.0], [195.009903, 155.0], [197.099792, 466.0], [197.943207, 155.0], [198.1073, 466.0], [224.0952, 311.0], [225.089401, 311.0], [226.117401, 133.0], [227.118103, 155.0], [240.101898, 155.0], [242.105194, 466.0], [256.921906, 155.0], [257.92981, 155.0], [259.059601, 155.0], [260.132904, 155.0], [261.922211, 155.0], [272.14621, 155.0], [279.951996, 155.0], [284.129608, 155.0], [301.974396, 155.0], [302.140503, 999.0], [318.870087, 311.0], [321.891296, 155.0], [332.13559, 311.0], [336.885712, 155.0], [352.052704, 155.0], [385.910614, 155.0], [392.189301, 155.0], [394.064697, 155.0], [404.155304, 155.0], [422.02121, 155.0], [422.13089, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 34:1 (delta mass: 446.3574 Da; putative annotation: N/A; putative formula: C21H46N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.831000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_E_Hilic_Neg:scan:3848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340216", "EXTRACTSCAN": "18677", "SCANS": "18677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0490040000-e1be47df19c5bb2cebda"}, "peaks": [[99.014999, 18.0], [99.871696, 19.0], [100.249199, 22.0], [102.234001, 28.0], [114.934502, 23.0], [115.0131, 21.0], [122.360397, 32.0], [124.0961, 26.0], [124.129501, 27.0], [130.644897, 26.0], [150.572098, 30.0], [164.453201, 29.0], [173.406998, 447.0], [173.446304, 29.0], [182.114304, 37.0], [190.784195, 31.0], [198.885696, 32.0], [199.424606, 36.0], [253.215805, 999.0], [253.227203, 20.0], [255.033905, 34.0], [256.273102, 36.0], [281.246887, 428.0], [299.257294, 233.0], [304.850006, 37.0], [533.843384, 39.0], [535.470886, 863.0], [535.516907, 55.0], [633.32843, 37.0], [682.61792, 40.0], [793.893921, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 43.9797 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:2014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340217", "EXTRACTSCAN": "18678", "SCANS": "18678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vs-1937253300-7e766995d81fb872fa17"}, "peaks": [[89.022697, 330.0], [161.023804, 779.0], [161.181702, 211.0], [179.036896, 999.0], [179.073303, 513.0], [208.956406, 367.0], [211.058502, 247.0], [283.110107, 422.0], [323.078796, 321.0], [323.113403, 257.0], [324.079193, 266.0], [339.073212, 422.0], [339.096893, 302.0], [341.087708, 348.0], [342.12439, 183.0], [477.145203, 211.0], [485.125, 211.0], [487.701385, 403.0], [547.143982, 907.0], [547.174622, 486.0], [665.068604, 284.0], [665.205322, 440.0], [666.994995, 202.0], [709.194092, 797.0], [709.228088, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 330.0736 Da; putative annotation: N/A; putative formula: C13H22N2P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:1018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340218", "EXTRACTSCAN": "18679", "SCANS": "18679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx0-6900000000-8d2daa3e74ef04042a7c"}, "peaks": [[51.490398, 186.0], [59.310902, 172.0], [71.012497, 381.0], [75.497498, 201.0], [80.8955, 195.0], [82.463799, 176.0], [83.997704, 191.0], [85.925697, 178.0], [86.3815, 199.0], [89.023102, 376.0], [100.603699, 181.0], [101.023201, 977.0], [112.2593, 205.0], [113.023102, 361.0], [131.033997, 999.0], [149.044495, 313.0], [193.696198, 198.0], [208.460098, 242.0], [315.656799, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 116.9438 Da; putative annotation: N/A; putative formula: C2H2NO-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.969000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:5841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340219", "EXTRACTSCAN": "18680", "SCANS": "18680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-546af9fd8ae55e9572d2"}, "peaks": [[57.033001, 44.0], [58.0364, 31.0], [59.012299, 525.0], [60.015701, 100.0], [71.012299, 88.0], [72.015503, 55.0], [72.991203, 26.0], [75.007202, 133.0], [76.010498, 42.0], [76.959702, 28.0], [85.027901, 390.0], [86.031197, 358.0], [87.007202, 56.0], [87.032204, 26.0], [88.010498, 32.0], [89.022903, 48.0], [90.026199, 26.0], [95.012199, 105.0], [96.015503, 162.0], [99.007103, 144.0], [100.010399, 138.0], [103.001999, 66.0], [104.005203, 38.0], [112.936302, 65.0], [113.022697, 629.0], [113.939598, 31.0], [114.006699, 21.0], [114.026001, 999.0], [114.933296, 820.0], [115.0019, 27.0], [115.026901, 63.0], [115.9366, 229.0], [116.004997, 32.0], [116.030197, 29.0], [117.017799, 53.0], [118.020798, 67.0], [129.017502, 35.0], [130.020996, 54.0], [158.015503, 24.0], [172.952103, 32.0], [175.022903, 74.0], [176.026398, 215.0], [177.0271, 21.0], [178.030396, 21.0], [187.975601, 26.0], [207.965897, 36.0], [231.966293, 47.0], [232.973907, 19.0], [291.967285, 185.0], [292.084198, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 228.152 Da; putative annotation: N/A; putative formula: C9H20N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_063:scan:3105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340220", "EXTRACTSCAN": "18681", "SCANS": "18681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9611000000-e4c86f4f9adf001caaa6"}, "peaks": [[57.0336, 509.0], [59.012798, 999.0], [71.012604, 193.0], [71.049301, 151.0], [72.991898, 292.0], [73.028397, 432.0], [83.049004, 267.0], [85.028397, 248.0], [85.064598, 116.0], [87.007401, 379.0], [87.044601, 170.0], [95.049103, 130.0], [96.959, 139.0], [97.027702, 238.0], [97.064598, 177.0], [99.043701, 206.0], [109.064499, 193.0], [111.0438, 232.0], [111.080597, 142.0], [113.022697, 196.0], [113.059097, 178.0], [115.0373, 113.0], [121.0644, 173.0], [123.043503, 182.0], [123.080002, 161.0], [125.059196, 236.0], [127.037903, 158.0], [127.075104, 112.0], [135.080399, 142.0], [137.059906, 109.0], [139.074707, 147.0], [147.080597, 113.0], [149.095398, 131.0], [151.075394, 152.0], [161.0952, 151.0], [175.112793, 116.0], [177.125, 130.0], [187.112396, 124.0], [189.127502, 127.0], [201.127197, 142.0], [213.126205, 140.0], [217.160995, 116.0], [227.142105, 144.0], [229.160797, 128.0], [245.152206, 206.0], [271.164398, 108.0], [315.182892, 118.0], [333.194, 211.0], [377.181305, 205.0], [421.177887, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 134.0367 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run252:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340221", "EXTRACTSCAN": "18682", "SCANS": "18682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-2940000000-24d0717bc12d19438b99"}, "peaks": [[71.013802, 122.0], [72.992996, 27.0], [73.029404, 16.0], [75.008698, 25.0], [83.013802, 17.0], [85.029404, 391.0], [87.008698, 16.0], [89.024399, 73.0], [101.024399, 59.0], [109.029503, 14.0], [111.008797, 44.0], [113.024399, 17.0], [115.0037, 17.0], [119.035004, 29.0], [119.050201, 241.0], [129.019394, 43.0], [133.014297, 51.0], [133.029602, 210.0], [134.037399, 41.0], [135.045197, 499.0], [135.050995, 11.0], [143.035004, 14.0], [147.029907, 26.0], [147.044998, 16.0], [148.052994, 12.0], [149.060898, 27.0], [161.024506, 576.0], [161.032104, 12.0], [163.0401, 200.0], [173.497101, 11.0], [175.0401, 16.0], [177.055695, 25.0], [179.035004, 337.0], [189.055801, 35.0], [191.019806, 162.0], [191.035095, 13.0], [191.056198, 12.0], [202.078796, 106.0], [202.095901, 19.0], [202.100693, 14.0], [203.035004, 63.0], [207.066299, 23.0], [209.030304, 999.0], [209.041107, 15.0], [209.047699, 11.0], [221.045502, 16.0], [233.045593, 83.0], [251.056198, 87.0], [281.066711, 100.0], [371.098297, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SEROTONIN (delta mass: 460.2041 Da; putative annotation: N/A; putative formula: C25H36N2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A7_Peach_Peach1:scan:1014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340222", "EXTRACTSCAN": "18683", "SCANS": "18683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-e60f858c68ab716f9243"}, "peaks": [[68.995201, 10.0], [72.992699, 99.0], [75.008003, 138.0], [112.986198, 17.0], [129.092499, 17.0], [175.097595, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 868.4468 Da; putative annotation: N/A; putative formula: C55H65O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1047.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340223", "EXTRACTSCAN": "18684", "SCANS": "18684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6900000010-01ce38fb06bc648151cb"}, "peaks": [[72.992203, 54.0], [73.028397, 57.0], [83.012802, 66.0], [85.028397, 254.0], [87.007797, 40.0], [88.116203, 26.0], [89.0233, 999.0], [89.364799, 21.0], [95.012703, 111.0], [97.028297, 72.0], [101.023399, 566.0], [113.0159, 17.0], [113.0233, 742.0], [113.032303, 29.0], [116.177696, 24.0], [119.034103, 168.0], [125.023499, 111.0], [131.034195, 115.0], [134.749802, 28.0], [142.026306, 103.0], [143.034103, 147.0], [149.044601, 69.0], [161.044693, 413.0], [167.035507, 26.0], [179.055405, 104.0], [208.456802, 26.0], [219.221405, 173.0], [298.022186, 27.0], [303.154602, 51.0], [385.311096, 28.0], [481.333191, 104.0], [679.407227, 152.0], [691.405029, 53.0], [707.105774, 25.0], [709.412476, 57.0], [814.862427, 23.0], [841.460388, 421.0], [885.451721, 95.0], [1047.503418, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01832 3,4-Dihydroxy-L-phenylalanine (delta mass: 135.0584 Da; putative annotation: N/A; putative formula: C2H9N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:3904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340224", "EXTRACTSCAN": "18685", "SCANS": "18685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3920000000-1a6bc45493a7eb263684"}, "peaks": [[56.980598, 109.0], [58.029999, 21.0], [59.014, 27.0], [78.919098, 16.0], [79.957603, 222.0], [80.050903, 59.0], [80.965401, 168.0], [81.054199, 23.0], [92.050797, 118.0], [93.054199, 16.0], [95.050598, 89.0], [111.033096, 70.0], [111.045502, 21.0], [112.040802, 34.0], [114.926598, 23.0], [116.923698, 16.0], [116.928703, 24.0], [124.040703, 25.0], [126.092796, 40.0], [135.056793, 999.0], [136.041, 97.0], [137.044098, 24.0], [139.040604, 20.0], [150.020203, 25.0], [151.023499, 20.0], [152.072296, 122.0], [161.036301, 69.0], [162.020294, 51.0], [163.023697, 48.0], [177.997406, 28.0], [178.051407, 93.0], [183.973099, 83.0], [192.067703, 18.0], [196.062103, 411.0], [200.072906, 26.0], [203.990906, 17.0], [213.974304, 52.0], [215.954193, 17.0], [215.970795, 36.0], [229.099197, 23.0], [230.050598, 23.0], [242.986801, 19.0], [244.063293, 78.0], [244.082001, 68.0], [273.089905, 23.0], [287.975708, 19.0], [288.055511, 62.0], [288.072296, 41.0], [288.135986, 53.0], [314.116211, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Phe (delta mass: 258.1001 Da; putative annotation: N/A; putative formula: C14H14N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:5473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340225", "EXTRACTSCAN": "18686", "SCANS": "18686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290000000-bef4c5600f6b5f0c9797"}, "peaks": [[109.039803, 51.0], [127.050797, 228.0], [147.044098, 21.0], [164.071396, 12.0], [214.087296, 11.0], [231.112198, 53.0], [274.220795, 20.0], [275.1026, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 42.0095 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_4:scan:3821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340226", "EXTRACTSCAN": "18687", "SCANS": "18687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0032-2900000000-fcac5617879aa7dee09f"}, "peaks": [[59.012501, 445.0], [65.0131, 173.0], [70.882599, 122.0], [72.577003, 197.0], [105.044998, 128.0], [114.762299, 119.0], [121.039101, 214.0], [133.040207, 189.0], [133.0504, 131.0], [134.034302, 261.0], [148.050201, 999.0], [173.3927, 123.0], [175.061905, 570.0], [175.097107, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (.+/-.)-Laurotetanine (delta mass: 5.3602 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S004:scan:24651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340227", "EXTRACTSCAN": "18688", "SCANS": "18688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-3d037d8cf02893c7f53e"}, "peaks": [[256.069397, 38.0], [296.098114, 122.0], [325.146393, 171.0], [325.189209, 128.0], [325.208313, 85.0], [326.14389, 999.0], [327.151886, 386.0], [329.2052, 172.0], [329.238586, 86.0], [331.180695, 511.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 81.9615 Da; putative annotation: N/A; putative formula: C2H-2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_161-EF1_RtExud-NO3-Nfree-w5-12h_1__125:scan:4818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340228", "EXTRACTSCAN": "18689", "SCANS": "18689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1970000000-d026a33273d3a269d674"}, "peaks": [[50.590599, 19.0], [53.510502, 19.0], [57.033699, 28.0], [59.012798, 265.0], [63.2243, 18.0], [63.805901, 21.0], [66.087898, 27.0], [76.200302, 23.0], [76.436401, 23.0], [79.738197, 23.0], [83.832802, 21.0], [89.691902, 24.0], [96.217499, 25.0], [100.584503, 23.0], [112.985199, 26.0], [123.060997, 112.0], [127.0009, 469.0], [129.2155, 27.0], [136.600098, 29.0], [141.0168, 272.0], [144.991196, 54.0], [153.052399, 56.0], [154.992004, 30.0], [161.044998, 41.0], [163.037796, 98.0], [165.052597, 241.0], [166.991898, 212.0], [182.120407, 29.0], [182.986694, 25.0], [186.998199, 717.0], [191.055801, 98.0], [207.004593, 383.0], [208.983002, 35.0], [209.002701, 51.0], [209.042603, 999.0], [209.063705, 60.0], [227.010696, 95.0], [230.988495, 101.0], [235.055695, 52.0], [238.906204, 25.0], [250.993301, 37.0], [270.979309, 33.0], [271.003906, 37.0], [291.012695, 31.0], [291.045502, 161.0], [291.198486, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 99.0692 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:6766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340229", "EXTRACTSCAN": "18690", "SCANS": "18690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0903000000-e407e483354848cfa135"}, "peaks": [[116.07, 999.0], [127.870499, 419.0], [142.069397, 44.0], [155.065796, 92.0], [156.084702, 324.0], [173.087906, 49.0], [199.105392, 550.0], [284.170013, 188.0], [328.15509, 403.0], [328.175507, 605.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methyl-.alpha.-ethyltryptamine (delta mass: 4.3603 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S066:scan:2888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340230", "EXTRACTSCAN": "18691", "SCANS": "18691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0950000000-7b893cc79a3ea7c702fd"}, "peaks": [[128.036407, 228.0], [143.0681, 80.0], [144.066696, 999.0], [160.061905, 255.0], [201.1306, 476.0], [204.084106, 428.0], [205.067795, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FUCOSE (delta mass: 184.1103 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:4043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340231", "EXTRACTSCAN": "18692", "SCANS": "18692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9103000000-1008cee8502a8c7a150a"}, "peaks": [[57.033798, 230.0], [57.034199, 375.0], [57.034599, 440.0], [57.035, 316.0], [59.012699, 331.0], [59.013199, 650.0], [59.013599, 991.0], [59.014, 999.0], [59.0145, 646.0], [59.0149, 309.0], [61.9884, 204.0], [71.013496, 281.0], [71.014099, 261.0], [73.0289, 284.0], [73.029503, 369.0], [73.030098, 287.0], [87.006897, 256.0], [87.007698, 487.0], [87.0084, 714.0], [87.009201, 655.0], [87.010002, 403.0], [87.044601, 237.0], [87.045303, 245.0], [89.024101, 219.0], [89.024902, 202.0], [97.065201, 263.0], [97.066101, 292.0], [99.0439, 256.0], [99.0448, 362.0], [99.045799, 314.0], [113.059799, 240.0], [113.060898, 282.0], [145.048492, 218.0], [145.050095, 313.0], [145.051804, 277.0], [243.121506, 201.0], [243.125107, 205.0], [301.164612, 259.0], [301.169495, 208.0], [329.157898, 263.0], [329.163513, 249.0], [347.154785, 249.0], [347.161011, 498.0], [347.167114, 749.0], [347.173187, 724.0], [347.179413, 462.0], [347.197815, 287.0], [347.203888, 472.0], [347.210114, 492.0], [347.216187, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 79.9565 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340232", "EXTRACTSCAN": "18693", "SCANS": "18693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0frw-4920000000-828892544d0fa475d3da"}, "peaks": [[59.0131, 361.0], [59.014599, 12.0], [71.013199, 133.0], [73.028702, 25.0], [78.958504, 172.0], [79.956802, 37.0], [80.9646, 385.0], [83.013298, 25.0], [85.0289, 14.0], [87.008102, 13.0], [88.039803, 11.0], [89.023903, 339.0], [94.9804, 79.0], [96.959602, 13.0], [96.9692, 540.0], [97.028999, 32.0], [101.024101, 880.0], [101.026802, 11.0], [102.055702, 118.0], [110.985001, 134.0], [113.0243, 86.0], [119.034698, 861.0], [122.975502, 225.0], [125.024002, 48.0], [127.039803, 20.0], [128.035095, 174.0], [131.034698, 35.0], [131.046005, 34.0], [132.029999, 87.0], [143.034698, 29.0], [146.0457, 823.0], [147.049103, 26.0], [149.045303, 52.0], [152.986099, 396.0], [153.989807, 11.0], [154.982101, 12.0], [164.986099, 27.0], [173.104004, 22.0], [179.055893, 27.0], [182.996597, 449.0], [184.000305, 29.0], [184.992599, 16.0], [191.055801, 21.0], [206.996796, 128.0], [207.999603, 14.0], [209.066605, 237.0], [225.007004, 32.0], [242.079697, 18.0], [243.0177, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 20.0113 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_151_H3_DN_Neg:scan:708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340233", "EXTRACTSCAN": "18694", "SCANS": "18694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0900000000-f08b5b2c95a74e3b6083"}, "peaks": [[71.224503, 48.0], [99.117599, 17.0], [121.025101, 25.0], [124.277397, 11.0], [125.175903, 14.0], [137.071396, 28.0], [139.094299, 63.0], [143.070602, 234.0], [144.000305, 50.0], [146.8405, 25.0], [148.949905, 34.0], [151.043503, 77.0], [152.262695, 28.0], [153.247696, 13.0], [156.045105, 25.0], [164.961594, 71.0], [166.100204, 47.0], [167.052307, 999.0], [169.111893, 66.0], [179.013901, 239.0], [181.275299, 30.0], [183.095505, 183.0], [184.113297, 74.0], [189.003403, 31.0], [191.041901, 424.0], [193.063507, 224.0], [195.071701, 74.0], [196.0224, 99.0], [211.030899, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2S)-4-hydroxy-2-(2-hydroxypropan-2-yl)-7-methyl-2,3-dihydrofuro[3,2-g]chromen-5-one (delta mass: 120.0418 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:3251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340234", "EXTRACTSCAN": "18695", "SCANS": "18695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-0093000000-8201e2e18d5b13dd1c54"}, "peaks": [[69.963799, 25.0], [71.012398, 11.0], [77.038101, 32.0], [79.017403, 27.0], [121.027901, 21.0], [123.080002, 22.0], [125.059097, 16.0], [149.022705, 47.0], [161.0224, 18.0], [163.002808, 11.0], [163.0383, 26.0], [173.060104, 16.0], [175.039001, 26.0], [189.054092, 10.0], [190.026093, 11.0], [191.033798, 14.0], [203.033997, 21.0], [217.049805, 727.0], [218.057693, 365.0], [219.065002, 15.0], [227.034698, 25.0], [229.050095, 14.0], [232.073196, 25.0], [233.081894, 20.0], [247.070908, 16.0], [247.097198, 699.0], [257.081787, 35.0], [275.092285, 999.0], [287.0914, 35.0], [305.102203, 21.0], [395.134186, 986.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040\"\" (delta mass: 266.0993 Da; putative annotation: N/A; putative formula: C15H14N4O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340235", "EXTRACTSCAN": "18696", "SCANS": "18696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-b5bc0938aebb0e8ebb39"}, "peaks": [[89.026497, 30.0], [116.054298, 188.0], [128.052002, 386.0], [139.0784, 112.0], [144.045303, 684.0], [146.061096, 999.0], [172.040604, 572.0], [190.051895, 667.0], [191.114807, 374.0], [283.106598, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-imidazole (delta mass: 221.0482 Da; putative annotation: N/A; putative formula: C6H13N3O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_16:scan:6813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340236", "EXTRACTSCAN": "18697", "SCANS": "18697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-2930000000-27603f2446cabb40fd8d"}, "peaks": [[52.910198, 22.0], [52.929901, 22.0], [60.755901, 24.0], [68.107597, 28.0], [71.012703, 63.0], [74.023903, 30.0], [77.519096, 25.0], [78.958, 391.0], [86.989799, 31.0], [96.9683, 26.0], [115.002701, 149.0], [116.005997, 63.0], [116.431702, 26.0], [124.133202, 30.0], [129.037506, 46.0], [134.046204, 999.0], [135.043701, 47.0], [135.0495, 143.0], [137.363998, 27.0], [143.034103, 51.0], [143.045197, 49.0], [144.048904, 36.0], [158.925201, 30.0], [161.044693, 402.0], [183.049301, 28.0], [187.041504, 42.0], [195.962494, 31.0], [205.051895, 187.0], [206.067596, 255.0], [207.072098, 307.0], [245.901901, 30.0], [250.056793, 31.0], [251.061401, 34.0], [267.092407, 38.0], [279.772095, 28.0], [305.0625, 34.0], [315.964386, 32.0], [339.078888, 33.0], [341.073914, 39.0], [365.053497, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-carboxylic acid CollisionEnergy:102040 (delta mass: 102.0813 Da; putative annotation: N/A; putative formula: C4H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:76:scan:3482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340237", "EXTRACTSCAN": "18698", "SCANS": "18698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-1920000000-c9746a399d549441ef38"}, "peaks": [[90.934196, 100.0], [92.93, 281.0], [100.133301, 97.0], [107.599098, 70.0], [112.987099, 68.0], [113.778297, 65.0], [116.051598, 802.0], [160.039597, 999.0], [178.514999, 71.0], [188.034805, 122.0], [202.0858, 107.0], [219.000305, 299.0], [262.018799, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 40.9962 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:3981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340238", "EXTRACTSCAN": "18699", "SCANS": "18699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1910000000-d3b49a1f6f8cb138c304"}, "peaks": [[64.408997, 39.0], [66.238602, 39.0], [70.109703, 47.0], [74.477303, 42.0], [74.602402, 39.0], [77.904099, 42.0], [84.2229, 37.0], [85.028603, 117.0], [88.033096, 44.0], [94.284698, 45.0], [100.217499, 52.0], [103.024902, 45.0], [112.985001, 53.0], [120.944603, 53.0], [124.015602, 213.0], [136.939102, 96.0], [138.964401, 45.0], [142.037704, 44.0], [146.395493, 42.0], [149.879501, 38.0], [152.0103, 228.0], [164.934097, 472.0], [167.033997, 999.0], [178.995895, 41.0], [205.184998, 55.0], [210.9133, 138.0], [211.0233, 63.0], [211.034103, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 249.9402 Da; putative annotation: N/A; putative formula: C11H6O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340239", "EXTRACTSCAN": "18700", "SCANS": "18700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-2921000000-8a995190581394cbeb33"}, "peaks": [[59.014301, 495.0], [71.014198, 423.0], [85.030403, 137.0], [89.024902, 271.0], [101.025002, 565.0], [113.025703, 177.0], [119.052002, 180.0], [122.957199, 271.0], [138.952499, 390.0], [145.030197, 250.0], [148.910706, 527.0], [161.047104, 181.0], [162.9272, 188.0], [163.042099, 625.0], [166.947296, 999.0], [174.927795, 336.0], [176.906097, 133.0], [176.969604, 178.0], [190.918304, 133.0], [194.979294, 418.0], [223.099396, 227.0], [227.037094, 146.0], [234.833801, 119.0], [241.000504, 170.0], [266.938385, 351.0], [284.98941, 723.0], [363.068298, 239.0], [363.169891, 371.0], [385.144806, 250.0], [431.012085, 419.0], [431.157715, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 92.0631 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S74_neg_1:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340240", "EXTRACTSCAN": "18701", "SCANS": "18701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6950000000-273b2ec55af3fc56cef2"}, "peaks": [[57.033401, 298.0], [59.012798, 838.0], [71.012703, 362.0], [71.049004, 137.0], [72.991997, 277.0], [73.028397, 298.0], [79.9562, 159.0], [83.049004, 257.0], [85.028603, 523.0], [87.007599, 254.0], [87.044098, 142.0], [89.023201, 225.0], [97.028297, 232.0], [99.043701, 204.0], [101.023399, 188.0], [107.049202, 150.0], [109.064697, 254.0], [111.0439, 207.0], [113.023903, 243.0], [121.028801, 152.0], [121.064796, 151.0], [123.0439, 263.0], [123.080704, 151.0], [125.034698, 293.0], [125.059799, 402.0], [127.076302, 141.0], [135.080704, 171.0], [137.059402, 283.0], [137.096802, 173.0], [139.039093, 265.0], [139.075195, 247.0], [141.054993, 147.0], [149.023804, 229.0], [151.076004, 179.0], [153.091202, 144.0], [161.096802, 171.0], [165.054993, 340.0], [165.091202, 179.0], [167.071198, 204.0], [167.107498, 145.0], [179.107101, 375.0], [181.050293, 224.0], [207.066299, 337.0], [223.097794, 347.0], [241.1064, 229.0], [241.135101, 214.0], [267.087189, 217.0], [284.95871, 397.0], [285.09671, 999.0], [285.133514, 839.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 42.0092 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "152.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C3_Hilic_neg:scan:5584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340241", "EXTRACTSCAN": "18702", "SCANS": "18702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-7900000000-2fb5a5dc8d2aafee928d"}, "peaks": [[64.006104, 80.0], [65.015297, 203.0], [66.000397, 245.0], [67.029701, 658.0], [68.014, 124.0], [80.027397, 90.0], [82.041801, 137.0], [83.023697, 137.0], [92.023697, 241.0], [95.025101, 294.0], [106.040398, 310.0], [106.975098, 52.0], [110.036102, 158.0], [110.041298, 264.0], [111.022903, 265.0], [122.0326, 999.0], [125.034599, 169.0], [134.047394, 58.0], [152.025497, 124.0], [152.038406, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 442.1997 Da; putative annotation: N/A; putative formula: C28H31N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096994_n:scan:1245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340242", "EXTRACTSCAN": "18703", "SCANS": "18703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-9504800000-97640f0dfcf7be6da166"}, "peaks": [[57.0331, 502.0], [59.012402, 273.0], [71.012299, 161.0], [73.028, 36.0], [83.012299, 26.0], [85.028, 54.0], [87.007202, 14.0], [89.022903, 179.0], [95.012604, 18.0], [99.043701, 137.0], [101.023003, 381.0], [113.023003, 126.0], [119.0336, 80.0], [125.023003, 103.0], [143.033905, 22.0], [147.080307, 20.0], [149.059692, 55.0], [161.0448, 10.0], [297.149689, 126.0], [315.1604, 691.0], [459.202911, 246.0], [477.213196, 999.0], [478.21579, 10.0], [519.223511, 125.0], [559.252075, 18.0], [621.25769, 41.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 252.0996 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74RM_BESC-866-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run990:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340243", "EXTRACTSCAN": "18704", "SCANS": "18704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9630600000-74ef12aed197185af6ce"}, "peaks": [[55.0182, 43.0], [55.599998, 13.0], [58.005299, 36.0], [59.013199, 163.0], [70.295502, 10.0], [71.013397, 343.0], [72.992599, 50.0], [73.029099, 57.0], [83.013496, 52.0], [85.029198, 300.0], [87.008698, 32.0], [89.024002, 110.0], [95.013603, 26.0], [97.029404, 60.0], [99.0084, 28.0], [101.024498, 156.0], [103.364601, 14.0], [108.021797, 25.0], [111.222504, 12.0], [113.024399, 89.0], [114.884598, 14.0], [115.0401, 319.0], [119.034897, 61.0], [121.029297, 37.0], [123.045197, 17.0], [127.040001, 122.0], [161.045807, 22.0], [192.079193, 28.0], [204.042694, 21.0], [207.102203, 24.0], [218.058395, 67.0], [221.383301, 14.0], [233.082596, 17.0], [240.112106, 14.0], [251.092697, 274.0], [291.799194, 15.0], [293.102692, 36.0], [295.026886, 17.0], [357.227295, 17.0], [369.154602, 25.0], [413.145508, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 460.1439 Da; putative annotation: Calceolarioside A; putative formula: C23H24O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340244", "EXTRACTSCAN": "18705", "SCANS": "18705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4921000000-01be6139ba7e50fbcca8"}, "peaks": [[57.129398, 40.0], [58.2253, 51.0], [62.706501, 48.0], [66.675797, 48.0], [71.013603, 93.0], [73.029404, 111.0], [86.521202, 58.0], [87.008797, 51.0], [88.987801, 211.0], [89.0243, 464.0], [97.029297, 124.0], [101.024399, 497.0], [106.237701, 52.0], [113.024803, 68.0], [115.039902, 69.0], [119.034897, 115.0], [125.024696, 58.0], [143.035294, 161.0], [159.145004, 65.0], [161.045502, 999.0], [179.056, 263.0], [207.051102, 122.0], [221.067398, 238.0], [249.061707, 177.0], [383.121796, 343.0], [390.821991, 57.0], [411.116302, 92.0], [555.160217, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 634.2686 Da; putative annotation: Crocin 3; putative formula: C32H42O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.314000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340245", "EXTRACTSCAN": "18706", "SCANS": "18706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-9800002200-bc65206c25d045d39f89"}, "peaks": [[55.017601, 147.0], [57.033298, 60.0], [59.012501, 315.0], [68.469597, 84.0], [69.033302, 80.0], [71.012497, 999.0], [73.028099, 459.0], [79.0177, 110.0], [81.033302, 77.0], [83.012497, 595.0], [85.028297, 439.0], [89.023003, 67.0], [95.012604, 172.0], [97.028297, 373.0], [99.0075, 649.0], [101.023102, 687.0], [109.028198, 68.0], [113.0233, 955.0], [114.031197, 87.0], [115.039001, 342.0], [124.015701, 160.0], [125.0233, 340.0], [127.0392, 86.0], [139.038696, 147.0], [142.026306, 110.0], [143.033905, 366.0], [157.049698, 151.0], [161.044601, 487.0], [175.060501, 632.0], [235.082306, 124.0], [249.098297, 208.0], [291.108887, 116.0], [305.125305, 154.0], [439.180389, 74.0], [481.192291, 115.0], [495.20929, 134.0], [513.217712, 83.0], [559.221313, 60.0], [573.237488, 135.0], [615.25177, 75.0], [629.265686, 68.0], [657.260376, 353.0], [671.276489, 405.0], [675.267883, 73.0], [689.28833, 280.0], [699.264282, 106.0], [717.282715, 230.0], [731.296326, 73.0], [749.307312, 527.0], [795.315674, 535.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 294.2193 Da; putative annotation: (9Z,12E)-15,16-Dihydroxyoctadeca-9,12-dienoic acid; putative formula: C18H30O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:12476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340246", "EXTRACTSCAN": "18707", "SCANS": "18707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-5890000000-928730eec8e73f77ca06"}, "peaks": [[58.876301, 45.0], [59.0131, 137.0], [60.256599, 43.0], [63.786999, 42.0], [71.0131, 285.0], [72.448997, 45.0], [73.0289, 119.0], [74.322502, 45.0], [74.495903, 46.0], [82.695099, 43.0], [85.029198, 130.0], [85.221397, 47.0], [86.557198, 43.0], [86.649399, 44.0], [89.0242, 143.0], [97.065903, 54.0], [100.8395, 52.0], [101.0242, 270.0], [112.985703, 80.0], [113.024399, 304.0], [121.102303, 131.0], [131.035004, 63.0], [134.207794, 47.0], [134.854599, 44.0], [137.029694, 49.0], [137.581802, 44.0], [141.644104, 49.0], [142.021606, 56.0], [154.973694, 46.0], [158.912903, 47.0], [161.046494, 59.0], [171.102707, 91.0], [174.955795, 299.0], [179.056396, 89.0], [180.066406, 50.0], [181.127502, 58.0], [198.1091, 47.0], [211.134293, 86.0], [235.171097, 112.0], [240.022705, 47.0], [255.173599, 53.0], [256.249695, 49.0], [275.201385, 499.0], [276.205811, 94.0], [293.212097, 999.0], [294.215912, 264.0], [317.212189, 62.0], [425.117889, 52.0], [427.1362, 51.0], [450.930115, 53.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-GLUCONO-1,5-LACTONE\"\" (delta mass: 69.9823 Da; putative annotation: N/A; putative formula: H-1N4O-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_18_Col_Amb_1h_5ul_ddms2:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340247", "EXTRACTSCAN": "18708", "SCANS": "18708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9600000000-b7287db0ca51d9fd83f5"}, "peaks": [[51.1381, 16.0], [51.4118, 15.0], [52.6395, 14.0], [54.0532, 14.0], [57.033699, 15.0], [59.012798, 256.0], [61.9874, 102.0], [71.012802, 193.0], [72.992203, 72.0], [73.028503, 37.0], [75.007797, 177.0], [76.911201, 15.0], [78.958099, 150.0], [80.962402, 56.0], [83.013, 38.0], [85.028603, 46.0], [87.007797, 999.0], [89.023399, 84.0], [96.959099, 69.0], [99.007797, 174.0], [101.023499, 163.0], [102.055099, 107.0], [105.018402, 78.0], [111.007896, 29.0], [113.023499, 89.0], [114.801804, 15.0], [115.0028, 30.0], [116.616501, 17.0], [117.018402, 227.0], [119.034103, 121.0], [123.007797, 15.0], [128.034393, 114.0], [129.018494, 99.0], [141.018707, 47.0], [146.045197, 241.0], [147.029205, 25.0], [152.995193, 35.0], [154.999496, 50.0], [159.029205, 106.0], [171.005798, 28.0], [173.009796, 47.0], [176.320602, 18.0], [177.039993, 216.0], [188.240295, 17.0], [193.698303, 15.0], [194.778397, 17.0], [213.017197, 30.0], [215.598801, 15.0], [220.526993, 32.0], [247.047607, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 578.2388 Da; putative annotation: N/A; putative formula: C31H38N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:1479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340248", "EXTRACTSCAN": "18709", "SCANS": "18709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3890000000-c003aa8e0902ee7d30ff"}, "peaks": [[59.012699, 81.0], [68.144798, 11.0], [71.012703, 119.0], [73.028198, 16.0], [84.826202, 10.0], [85.028397, 15.0], [89.023201, 261.0], [96.804398, 10.0], [97.006302, 22.0], [101.0233, 78.0], [113.0233, 47.0], [119.034203, 11.0], [125.023499, 158.0], [131.033905, 114.0], [139.038895, 13.0], [149.044693, 257.0], [167.033997, 15.0], [167.107101, 437.0], [179.069504, 11.0], [183.604599, 10.0], [191.056107, 26.0], [191.107101, 14.0], [204.045502, 11.0], [237.076996, 999.0], [251.093399, 18.0], [275.077301, 96.0], [279.088989, 63.0], [293.088806, 95.0], [309.0979, 24.0], [459.152405, 12.0], [513.163025, 83.0], [681.280029, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 70.0413 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:1742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340249", "EXTRACTSCAN": "18710", "SCANS": "18710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-7930000000-6ae51d16ebcd89816343"}, "peaks": [[57.0331, 83.0], [59.012501, 704.0], [64.859703, 57.0], [69.032799, 81.0], [69.651398, 241.0], [71.012398, 216.0], [71.048798, 175.0], [72.991699, 91.0], [74.467201, 50.0], [74.797798, 59.0], [75.007301, 124.0], [83.049004, 53.0], [85.028, 66.0], [85.064598, 109.0], [87.007301, 224.0], [87.043701, 270.0], [95.048698, 66.0], [96.779297, 101.0], [97.028397, 80.0], [97.064499, 158.0], [101.022697, 58.0], [111.043098, 66.0], [113.059502, 76.0], [115.038597, 173.0], [119.060097, 298.0], [127.074898, 124.0], [129.054092, 260.0], [132.043594, 228.0], [135.368896, 63.0], [139.038803, 141.0], [139.074997, 133.0], [141.053894, 115.0], [147.054596, 117.0], [157.085693, 245.0], [159.065002, 999.0], [175.017395, 139.0], [175.050797, 369.0], [183.063507, 72.0], [201.076706, 343.0], [219.008606, 79.0], [219.088104, 904.0], [219.120895, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 286.1218 Da; putative annotation: N/A; putative formula: C18H14N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B1:scan:817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340250", "EXTRACTSCAN": "18711", "SCANS": "18711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-b31efdc12c5c5d32254c"}, "peaks": [[54.276001, 185.0], [59.013199, 507.0], [59.3969, 198.0], [60.054699, 193.0], [61.9193, 190.0], [65.275902, 195.0], [71.013397, 615.0], [82.707901, 197.0], [85.029198, 325.0], [89.0242, 999.0], [89.561897, 188.0], [91.917999, 252.0], [101.024399, 630.0], [108.5681, 224.0], [118.925003, 287.0], [131.035507, 292.0], [149.045898, 294.0], [204.457199, 208.0], [225.076401, 212.0], [288.575989, 245.0], [391.821289, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1695_Ld1s_liver_P79_20200814201337:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340251", "EXTRACTSCAN": "18712", "SCANS": "18712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9020000000-8eac9f93a796e117865d"}, "peaks": [[55.285599, 21.0], [58.251801, 21.0], [70.486298, 35.0], [70.489601, 29.0], [78.950104, 30.0], [78.954803, 621.0], [78.959198, 41.0], [84.273499, 21.0], [96.538498, 30.0], [96.959198, 302.0], [96.968697, 999.0], [138.979507, 62.0], [160.960907, 39.0], [177.104202, 25.0], [199.0009, 35.0], [259.022491, 659.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 340.1524 Da; putative annotation: N/A; putative formula: C17H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B3p:scan:3848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340252", "EXTRACTSCAN": "18713", "SCANS": "18713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05xr-3902330000-12060303a1210cb5e2fe"}, "peaks": [[52.622101, 13.0], [52.803101, 31.0], [57.914902, 34.0], [59.012402, 328.0], [67.544296, 17.0], [71.012199, 175.0], [73.028, 147.0], [79.624702, 15.0], [85.027901, 63.0], [87.007103, 18.0], [89.022903, 183.0], [97.027802, 17.0], [101.022903, 256.0], [103.038597, 221.0], [119.033699, 117.0], [125.023102, 176.0], [127.038696, 22.0], [143.033905, 29.0], [145.0495, 61.0], [151.882797, 15.0], [163.060196, 509.0], [167.106705, 982.0], [167.120895, 19.0], [167.186096, 17.0], [168.110107, 31.0], [205.071899, 67.0], [208.4375, 16.0], [247.082794, 63.0], [265.093903, 19.0], [289.094513, 25.0], [307.103699, 491.0], [318.599609, 19.0], [325.116791, 22.0], [353.109802, 88.0], [420.670013, 21.0], [475.219208, 864.0], [476.223389, 39.0], [521.223999, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 986.3307 Da; putative annotation: N/A; putative formula: C55H50N6O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1165.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340253", "EXTRACTSCAN": "18714", "SCANS": "18714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imr-3911000000-200b132b44e74735cd45"}, "peaks": [[83.012497, 76.0], [85.028198, 253.0], [87.0075, 195.0], [89.023003, 999.0], [95.012299, 115.0], [97.028, 71.0], [99.0075, 67.0], [101.023003, 944.0], [101.0298, 41.0], [113.023003, 942.0], [119.0336, 587.0], [125.023003, 308.0], [131.0336, 176.0], [141.018402, 40.0], [143.033707, 256.0], [149.044006, 54.0], [159.028793, 46.0], [161.044296, 414.0], [167.033997, 43.0], [173.123703, 30.0], [179.054993, 702.0], [193.070999, 39.0], [221.065994, 617.0], [245.066498, 64.0], [249.060699, 43.0], [263.077911, 58.0], [300.395996, 37.0], [323.097107, 51.0], [337.1138, 41.0], [355.125702, 94.0], [383.11911, 511.0], [408.510803, 35.0], [410.556488, 32.0], [444.113708, 36.0], [499.169006, 44.0], [517.176697, 106.0], [545.171326, 192.0], [578.387329, 29.0], [679.22937, 99.0], [707.218811, 65.0], [716.029907, 35.0], [841.282715, 52.0], [919.641418, 41.0], [920.24823, 51.0], [1165.387207, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 183.0556 Da; putative annotation: N/A; putative formula: C7H10N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_3_T10_NEG:scan:5542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340254", "EXTRACTSCAN": "18715", "SCANS": "18715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9300000000-f06b6b6c238e2abe64d7"}, "peaks": [[50.868999, 95.0], [56.953602, 99.0], [56.953999, 94.0], [58.005299, 117.0], [58.005699, 117.0], [59.012501, 164.0], [59.012901, 389.0], [59.013302, 487.0], [59.013802, 362.0], [59.014198, 170.0], [63.602001, 103.0], [63.602501, 96.0], [71.011803, 115.0], [71.012398, 400.0], [71.012901, 728.0], [71.013496, 999.0], [71.014099, 821.0], [71.014603, 486.0], [71.015198, 174.0], [72.991997, 126.0], [72.992599, 154.0], [72.993202, 132.0], [73.028702, 122.0], [73.029297, 126.0], [83.012703, 94.0], [83.013496, 116.0], [83.014198, 99.0], [85.028503, 111.0], [85.029198, 159.0], [85.029999, 154.0], [85.030701, 99.0], [89.023201, 159.0], [89.024002, 204.0], [89.024803, 189.0], [89.025597, 122.0], [94.876099, 118.0], [94.876999, 105.0], [95.675201, 99.0], [95.676102, 114.0], [101.021797, 152.0], [101.022797, 391.0], [101.023804, 645.0], [101.024696, 687.0], [101.025703, 451.0], [101.026604, 216.0], [113.024101, 122.0], [113.0252, 114.0], [156.350006, 112.0], [156.351898, 130.0], [156.353699, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 337.8417 Da; putative annotation: N/A; putative formula: C4H2O8S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.898000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096832_n:scan:99", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340255", "EXTRACTSCAN": "18716", "SCANS": "18716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zi-5910000000-48f6d29ed6a45df08b8e"}, "peaks": [[59.012199, 345.0], [68.345802, 179.0], [71.012299, 390.0], [73.028297, 226.0], [77.166702, 156.0], [83.914299, 179.0], [85.027802, 288.0], [89.023201, 378.0], [92.926498, 188.0], [96.958199, 217.0], [101.023003, 469.0], [112.983704, 170.0], [113.023201, 731.0], [130.982697, 219.0], [131.0811, 999.0], [158.976898, 284.0], [174.087708, 441.0], [174.954498, 245.0], [179.056595, 280.0], [179.567307, 192.0], [288.9375, 262.0], [296.889709, 491.0], [362.553314, 202.0], [428.39859, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 92.0626 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_055:scan:1711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340256", "EXTRACTSCAN": "18717", "SCANS": "18717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2l-4920000000-3ae7c9a21bcd2837f518"}, "peaks": [[57.033199, 383.0], [59.0126, 646.0], [69.033203, 171.0], [71.012703, 143.0], [72.991501, 369.0], [73.028503, 200.0], [83.049202, 157.0], [85.028801, 142.0], [87.007797, 207.0], [95.049301, 229.0], [107.048401, 138.0], [109.064499, 295.0], [111.043297, 214.0], [117.069801, 135.0], [121.063599, 333.0], [123.043297, 150.0], [123.079597, 267.0], [125.059303, 204.0], [133.100494, 208.0], [135.079803, 709.0], [137.059402, 216.0], [151.0737, 223.0], [151.110901, 246.0], [153.090103, 401.0], [161.060196, 178.0], [161.095093, 641.0], [179.068405, 396.0], [179.105499, 308.0], [223.097595, 191.0], [235.998993, 127.0], [241.105606, 999.0], [280.368591, 121.0], [285.100311, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 245.5828 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.692000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:4069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340257", "EXTRACTSCAN": "18718", "SCANS": "18718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wdr-1901000000-72dd2c98f2e4e1359de3"}, "peaks": [[59.0158, 161.0], [89.023399, 396.0], [112.038803, 296.0], [113.026299, 99.0], [119.034302, 356.0], [125.023804, 209.0], [126.056, 105.0], [143.034805, 419.0], [154.050507, 999.0], [159.024094, 294.0], [161.037003, 355.0], [179.056396, 999.0], [221.063095, 208.0], [323.102814, 629.0], [587.181824, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 734.3238 Da; putative annotation: N/A; putative formula: C40H50N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340258", "EXTRACTSCAN": "18719", "SCANS": "18719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ffy-5922000000-8c5eda220a6b780add36"}, "peaks": [[71.012901, 764.0], [73.028503, 392.0], [83.013, 140.0], [85.028702, 412.0], [87.044197, 148.0], [97.028603, 753.0], [101.023598, 806.0], [104.683098, 120.0], [113.023697, 408.0], [115.038696, 187.0], [115.1698, 116.0], [125.023804, 304.0], [126.904404, 856.0], [143.034302, 999.0], [159.066193, 221.0], [179.253998, 115.0], [191.056503, 185.0], [202.274994, 110.0], [219.066498, 143.0], [219.0867, 564.0], [247.118698, 454.0], [259.009308, 103.0], [303.164093, 286.0], [365.144287, 315.0], [393.176392, 463.0], [548.622314, 119.0], [699.299316, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 374.1457 Da; putative annotation: N/A; putative formula: C31H18O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:8684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340259", "EXTRACTSCAN": "18720", "SCANS": "18720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007o-0900000000-9762fb479bc311bd3548"}, "peaks": [[97.0196, 43.0], [113.476601, 42.0], [134.0271, 47.0], [134.036301, 510.0], [142.832001, 48.0], [149.059998, 126.0], [163.0392, 51.0], [166.811707, 44.0], [173.533203, 337.0], [173.556198, 195.0], [173.617706, 40.0], [193.0495, 999.0], [446.436096, 55.0], [567.188171, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 87.9886 Da; putative annotation: N/A; putative formula: C3H5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301318_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_4_Neg:scan:1161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340260", "EXTRACTSCAN": "18721", "SCANS": "18721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1940000000-c6b0976f30bf3f221db5"}, "peaks": [[57.0336, 30.0], [59.012901, 36.0], [72.992104, 18.0], [73.028503, 23.0], [79.956299, 18.0], [80.964302, 32.0], [93.0336, 184.0], [95.049202, 20.0], [96.959198, 35.0], [107.049301, 59.0], [108.020699, 43.0], [109.028397, 28.0], [109.064796, 28.0], [111.044403, 19.0], [121.028503, 24.0], [121.065002, 29.0], [123.044502, 30.0], [135.044403, 999.0], [135.080505, 54.0], [137.023895, 20.0], [137.060196, 31.0], [147.008194, 57.0], [147.044205, 26.0], [149.023697, 37.0], [149.060196, 22.0], [151.039597, 41.0], [151.075607, 27.0], [161.060104, 17.0], [161.096603, 41.0], [163.039398, 19.0], [163.075897, 25.0], [178.980194, 24.0], [179.034393, 215.0], [179.069, 39.0], [179.106796, 105.0], [191.033295, 26.0], [191.070801, 18.0], [195.027695, 18.0], [205.014404, 23.0], [205.086105, 35.0], [205.122604, 31.0], [223.024597, 319.0], [223.064102, 29.0], [223.096497, 105.0], [223.133606, 42.0], [235.025208, 31.0], [267.015015, 51.0], [267.052795, 41.0], [267.088593, 185.0], [267.12439, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 380.0955 Da; putative annotation: N/A; putative formula: C14H20O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:2165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340261", "EXTRACTSCAN": "18722", "SCANS": "18722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4791100000-5a5858b95bfb9cc7472d"}, "peaks": [[50.6255, 27.0], [52.8484, 27.0], [53.486698, 28.0], [59.0135, 90.0], [69.856003, 33.0], [71.013603, 85.0], [72.7826, 27.0], [73.029297, 52.0], [89.0243, 115.0], [97.029297, 127.0], [101.0242, 326.0], [103.040199, 47.0], [119.034897, 141.0], [129.019897, 41.0], [132.444504, 36.0], [143.035294, 94.0], [145.749496, 34.0], [149.876907, 39.0], [161.045105, 82.0], [163.060898, 226.0], [164.7547, 37.0], [205.071594, 999.0], [205.0905, 61.0], [222.282806, 44.0], [247.082794, 262.0], [325.114014, 78.0], [367.123993, 175.0], [409.135193, 181.0], [437.128906, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 103.0349 Da; putative annotation: N/A; putative formula: CH5N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T3-3-E188_IR002__045:scan:3248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340262", "EXTRACTSCAN": "18723", "SCANS": "18723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9320000000-c56f75402903db226d59"}, "peaks": [[51.490501, 100.0], [54.667, 106.0], [57.736198, 116.0], [59.012199, 999.0], [60.015499, 298.0], [71.012199, 694.0], [72.015503, 277.0], [85.027702, 202.0], [89.022797, 535.0], [90.026199, 135.0], [101.022697, 245.0], [102.026199, 246.0], [105.722198, 121.0], [113.0224, 185.0], [119.057198, 117.0], [129.033997, 114.0], [153.296005, 125.0], [162.047897, 201.0], [165.008408, 123.0], [254.096207, 825.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 177.0428 Da; putative annotation: N/A; putative formula: C9H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340263", "EXTRACTSCAN": "18724", "SCANS": "18724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01y9-7900000000-72775d6057df7a79883d"}, "peaks": [[71.0131, 822.0], [71.017799, 19.0], [73.0289, 18.0], [83.012497, 19.0], [85.028603, 97.0], [87.007896, 61.0], [89.023598, 999.0], [89.029999, 20.0], [95.0131, 87.0], [95.213303, 16.0], [101.023598, 475.0], [113.015701, 26.0], [113.023598, 404.0], [119.025497, 27.0], [119.034203, 382.0], [125.0233, 18.0], [131.034103, 82.0], [138.246704, 15.0], [143.034103, 163.0], [149.044495, 47.0], [161.044693, 136.0], [173.545807, 153.0], [177.055496, 17.0], [179.055496, 536.0], [180.058502, 21.0], [306.190399, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 294.1316 Da; putative annotation: N/A; putative formula: C12H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:3668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340264", "EXTRACTSCAN": "18725", "SCANS": "18725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-2910400000-65332879768951d4c550"}, "peaks": [[71.013, 224.0], [73.028702, 95.0], [85.028999, 106.0], [87.541298, 46.0], [89.023903, 70.0], [99.008003, 60.0], [101.023499, 474.0], [113.023499, 156.0], [119.034897, 64.0], [125.023499, 336.0], [161.044098, 208.0], [161.231796, 57.0], [167.034302, 97.0], [173.534393, 474.0], [173.553604, 262.0], [177.018204, 109.0], [190.031998, 51.0], [205.050507, 43.0], [247.117401, 229.0], [258.121796, 48.0], [409.170288, 999.0], [410.173096, 79.0], [423.840515, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 286.1415 Da; putative annotation: N/A; putative formula: C14H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340265", "EXTRACTSCAN": "18726", "SCANS": "18726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9525000000-34ae71f1fbeea77e627f"}, "peaks": [[55.0182, 35.0], [57.033901, 31.0], [58.005402, 103.0], [59.013302, 400.0], [61.987801, 26.0], [71.013397, 587.0], [72.992798, 123.0], [73.029198, 40.0], [76.387398, 12.0], [78.970802, 12.0], [83.013603, 87.0], [85.029297, 182.0], [87.0084, 51.0], [89.0243, 494.0], [95.013802, 57.0], [99.008698, 23.0], [101.024498, 327.0], [111.008499, 16.0], [113.024498, 187.0], [119.035103, 298.0], [120.045799, 19.0], [122.061501, 17.0], [124.077003, 20.0], [125.024399, 18.0], [131.035202, 20.0], [135.081802, 13.0], [143.035202, 29.0], [146.024597, 51.0], [148.040695, 26.0], [149.045898, 31.0], [161.045807, 60.0], [170.289001, 15.0], [176.0354, 63.0], [176.071701, 15.0], [177.092499, 24.0], [179.056503, 48.0], [225.068207, 15.0], [228.104706, 18.0], [240.067001, 13.0], [254.081696, 14.0], [256.099213, 24.0], [269.056213, 36.0], [271.109589, 37.0], [284.079712, 42.0], [299.103699, 399.0], [343.093903, 156.0], [357.155304, 109.0], [375.125305, 37.0], [375.166199, 999.0], [375.265106, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 444.3126 Da; putative annotation: N/A; putative formula: C22H44N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.505000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200517_neg_2:scan:3052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340266", "EXTRACTSCAN": "18727", "SCANS": "18727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-88adcfe2e57e78e3367f"}, "peaks": [[80.963699, 37.0], [183.010803, 20.0], [325.184204, 999.0], [326.187408, 11.0], [421.226288, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 71.121 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_100_1-neg:scan:8414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340267", "EXTRACTSCAN": "18728", "SCANS": "18728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-6ff8dfd7381a3ddfc22c"}, "peaks": [[295.284302, 11.0], [311.11261, 221.0], [312.111603, 999.0], [313.105011, 557.0], [314.133911, 27.0], [338.064911, 12.0], [339.062988, 35.0], [382.216187, 53.0], [383.220703, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 14.0156 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E1:scan:50", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340268", "EXTRACTSCAN": "18729", "SCANS": "18729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05d0-8900000000-5cfe07d097d6cc6253db"}, "peaks": [[50.124401, 70.0], [57.033901, 216.0], [59.013199, 189.0], [59.049702, 108.0], [62.595299, 74.0], [69.034302, 189.0], [71.013397, 116.0], [72.992599, 551.0], [73.029099, 133.0], [75.0084, 303.0], [78.852203, 82.0], [80.964798, 85.0], [85.029099, 292.0], [87.044899, 317.0], [95.013603, 120.0], [100.645599, 78.0], [100.831001, 70.0], [101.0243, 110.0], [103.003601, 98.0], [105.019302, 257.0], [113.024597, 280.0], [120.322502, 78.0], [131.035095, 999.0], [135.030197, 187.0], [139.003906, 155.0], [157.013504, 129.0], [172.395599, 86.0], [175.024994, 236.0], [195.469299, 83.0], [207.052002, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 44.9663 Da; putative annotation: N/A; putative formula: C25H37N9O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_GF_1:scan:5069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340269", "EXTRACTSCAN": "18730", "SCANS": "18730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9700000000-81626ecf7b7773f9822f"}, "peaks": [[57.0336, 47.0], [59.012798, 619.0], [59.015999, 34.0], [60.0163, 30.0], [71.012703, 410.0], [72.015999, 29.0], [72.991997, 999.0], [72.996696, 36.0], [73.028397, 301.0], [73.995399, 62.0], [74.0317, 31.0], [75.007698, 266.0], [83.012703, 73.0], [85.028397, 580.0], [86.031898, 55.0], [87.0075, 72.0], [88.033096, 32.0], [88.039299, 650.0], [89.023399, 290.0], [95.012901, 65.0], [99.007698, 97.0], [101.0233, 464.0], [101.030296, 29.0], [102.026604, 34.0], [103.002502, 325.0], [105.018303, 42.0], [113.0233, 831.0], [114.026604, 124.0], [129.018204, 240.0], [130.050003, 411.0], [130.060501, 28.0], [130.991196, 161.0], [131.033997, 285.0], [131.053207, 25.0], [132.037201, 31.0], [133.013702, 26.0], [157.012802, 78.0], [159.029404, 32.0], [161.044907, 23.0], [163.023605, 28.0], [175.023697, 28.0], [175.060303, 247.0], [176.063507, 44.0], [177.039093, 37.0], [192.989594, 23.0], [193.034698, 146.0], [193.070602, 328.0], [193.088501, 27.0], [194.011002, 23.0], [194.074493, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 249.2729 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DXC-4:scan:2961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340270", "EXTRACTSCAN": "18731", "SCANS": "18731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3911000000-1fd3f056fa31de590eda"}, "peaks": [[65.734299, 18.0], [65.841301, 19.0], [69.188301, 18.0], [71.013901, 65.0], [73.926201, 19.0], [74.4338, 19.0], [82.756104, 18.0], [87.008904, 27.0], [89.024597, 272.0], [92.928299, 52.0], [94.925102, 97.0], [96.970001, 21.0], [101.024498, 117.0], [102.957001, 60.0], [113.024597, 51.0], [117.650803, 19.0], [119.035202, 268.0], [119.037399, 20.0], [122.985397, 23.0], [137.616699, 19.0], [141.3452, 18.0], [143.035202, 61.0], [146.983307, 22.0], [154.523102, 20.0], [161.0457, 79.0], [168.7565, 25.0], [179.056396, 999.0], [179.061096, 25.0], [181.035507, 19.0], [210.480804, 157.0], [221.066895, 66.0], [225.987305, 18.0], [263.077209, 105.0], [281.088715, 21.0], [295.953705, 22.0], [303.434906, 20.0], [304.033997, 93.0], [309.967804, 27.0], [314.981506, 19.0], [315.353699, 20.0], [321.029602, 23.0], [322.064911, 20.0], [330.053802, 64.0], [344.031708, 30.0], [369.923889, 25.0], [395.722412, 22.0], [400.220612, 20.0], [413.913605, 21.0], [428.026489, 49.0], [428.219086, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 796.4609 Da; putative annotation: N/A; putative formula: C40H56N14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool1_20230523050905:scan:3071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340271", "EXTRACTSCAN": "18732", "SCANS": "18732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9811000008-bcc3b72bc6a159a2a774"}, "peaks": [[70.7621, 112.0], [71.012802, 218.0], [73.028503, 192.0], [85.028397, 271.0], [89.023102, 178.0], [99.008003, 195.0], [101.023201, 195.0], [103.0392, 145.0], [113.0233, 294.0], [117.617996, 115.0], [143.034302, 216.0], [151.965302, 129.0], [205.072403, 219.0], [303.145294, 173.0], [914.270386, 125.0], [957.50647, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 932.5681 Da; putative annotation: N/A; putative formula: C52H84O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1111.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:6221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340272", "EXTRACTSCAN": "18733", "SCANS": "18733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5941070000-9d46d911b161dda33afc"}, "peaks": [[53.591702, 105.0], [57.943699, 101.0], [59.014099, 156.0], [71.014297, 226.0], [82.2005, 123.0], [87.009399, 150.0], [89.025101, 375.0], [101.024902, 428.0], [108.398499, 106.0], [110.501198, 104.0], [113.025002, 243.0], [119.036598, 118.0], [125.0252, 160.0], [130.566803, 117.0], [147.073395, 105.0], [161.045898, 253.0], [166.369995, 100.0], [179.057404, 169.0], [188.948105, 112.0], [221.066895, 108.0], [241.965302, 97.0], [255.234207, 294.0], [277.218597, 397.0], [281.231293, 121.0], [315.586395, 101.0], [357.21051, 148.0], [397.135712, 156.0], [430.222595, 108.0], [541.18103, 439.0], [559.187988, 999.0], [577.199707, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 1080.6295 Da; putative annotation: N/A; putative formula: C56H88N8O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1259.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:5116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340273", "EXTRACTSCAN": "18734", "SCANS": "18734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-6953010600-373ba48b8f29e514fc4a"}, "peaks": [[59.014099, 272.0], [71.014297, 614.0], [87.009102, 299.0], [89.025101, 628.0], [90.379097, 183.0], [101.025299, 518.0], [113.025497, 526.0], [119.035599, 260.0], [125.0252, 568.0], [161.046402, 324.0], [173.896194, 159.0], [179.057495, 351.0], [217.798706, 179.0], [221.0681, 239.0], [225.280106, 174.0], [277.218689, 853.0], [286.8797, 240.0], [383.122589, 407.0], [397.138306, 577.0], [559.192871, 497.0], [703.232727, 736.0], [721.245605, 999.0], [739.252991, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 164.0441 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_C4:scan:746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340274", "EXTRACTSCAN": "18735", "SCANS": "18735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kbg-1980000000-dfe7cfdb797175042093"}, "peaks": [[61.894501, 98.0], [63.350601, 135.0], [72.688797, 114.0], [83.835602, 105.0], [97.029404, 118.0], [109.029602, 547.0], [110.032898, 368.0], [123.045097, 213.0], [124.049103, 227.0], [125.024696, 469.0], [126.027802, 346.0], [136.942902, 140.0], [137.024399, 215.0], [138.027893, 198.0], [150.031998, 135.0], [151.039597, 199.0], [152.044205, 255.0], [189.051193, 197.0], [204.075104, 519.0], [205.051804, 205.0], [206.052994, 299.0], [212.030594, 141.0], [238.9991, 130.0], [246.085098, 780.0], [248.064301, 128.0], [251.2397, 133.0], [290.075592, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 665.5955 Da; putative annotation: N/A; putative formula: C41H79NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "844.652000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H9_neg1_BR2:scan:8312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340275", "EXTRACTSCAN": "18736", "SCANS": "18736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9710001600-b50fe63c988200c258fa"}, "peaks": [[59.012299, 104.0], [63.757198, 77.0], [70.674797, 117.0], [70.678802, 480.0], [71.0121, 148.0], [84.174004, 70.0], [87.007004, 81.0], [89.022903, 397.0], [98.037201, 55.0], [101.022697, 152.0], [113.022697, 119.0], [117.428802, 68.0], [118.3601, 81.0], [119.033401, 231.0], [131.033707, 76.0], [131.413193, 77.0], [157.110596, 82.0], [161.044495, 116.0], [179.055405, 288.0], [238.836594, 88.0], [241.320496, 71.0], [243.6996, 68.0], [398.103394, 66.0], [434.814911, 68.0], [537.326111, 67.0], [596.451721, 73.0], [636.59198, 210.0], [707.378418, 76.0], [798.646729, 999.0], [813.403809, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 106.0422 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_2:scan:705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340276", "EXTRACTSCAN": "18737", "SCANS": "18737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-5930000000-bb099946c319f1720ff9"}, "peaks": [[57.0336, 181.0], [59.012901, 516.0], [71.013, 204.0], [72.992104, 174.0], [73.028801, 239.0], [79.8619, 102.0], [80.683296, 121.0], [83.013, 119.0], [85.028702, 339.0], [87.007599, 198.0], [89.023201, 116.0], [93.033699, 177.0], [95.049004, 134.0], [97.028801, 257.0], [99.044296, 391.0], [101.023804, 128.0], [107.049004, 124.0], [109.028702, 125.0], [109.065102, 128.0], [111.044098, 131.0], [113.023598, 159.0], [115.039902, 120.0], [123.044296, 287.0], [125.059799, 189.0], [135.0448, 217.0], [136.015594, 115.0], [137.023697, 999.0], [137.060593, 418.0], [139.039795, 149.0], [139.075699, 124.0], [145.063095, 120.0], [148.827896, 111.0], [151.075806, 201.0], [153.056793, 135.0], [153.091202, 166.0], [163.076004, 133.0], [165.090607, 130.0], [165.644608, 113.0], [167.070801, 153.0], [177.055893, 107.0], [179.034195, 779.0], [216.137207, 139.0], [220.868607, 323.0], [237.112396, 167.0], [239.057999, 205.0], [281.106293, 141.0], [299.026093, 263.0], [299.073303, 113.0], [299.113586, 364.0], [299.149414, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 357.0648 Da; putative annotation: N/A; putative formula: C22H15NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_D1-D12_NEG:scan:2142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340277", "EXTRACTSCAN": "18738", "SCANS": "18738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0190000000-7136d067d31af4b36e6f"}, "peaks": [[150.041504, 217.0], [173.524307, 22.0], [176.0578, 11.0], [266.066315, 27.0], [266.073608, 42.0], [266.088715, 999.0], [267.09259, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 78.0466 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201904_SW_2039_neg:scan:3758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340278", "EXTRACTSCAN": "18739", "SCANS": "18739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-2980000000-f7e89f8849e1989b7525"}, "peaks": [[57.034, 70.0], [59.013302, 131.0], [71.013496, 48.0], [71.049698, 35.0], [72.992699, 66.0], [73.029099, 45.0], [79.957001, 33.0], [83.049896, 36.0], [85.029198, 82.0], [87.008598, 97.0], [95.050003, 53.0], [97.029404, 44.0], [99.044899, 46.0], [109.065697, 61.0], [111.044998, 56.0], [113.060402, 42.0], [115.039703, 32.0], [121.065804, 43.0], [123.081398, 72.0], [125.0606, 64.0], [134.035599, 67.0], [135.081207, 45.0], [137.060501, 74.0], [137.097198, 105.0], [139.076202, 55.0], [149.060501, 37.0], [151.075897, 62.0], [153.0923, 46.0], [163.076202, 143.0], [163.112595, 158.0], [165.041794, 49.0], [165.091797, 54.0], [167.071198, 40.0], [179.057404, 182.0], [179.107498, 46.0], [181.087006, 137.0], [181.123001, 83.0], [189.092102, 53.0], [191.057297, 999.0], [207.066101, 53.0], [207.102905, 196.0], [225.076797, 178.0], [225.113098, 251.0], [251.0923, 97.0], [269.012604, 48.0], [269.048615, 827.0], [269.066589, 180.0], [269.102814, 703.0], [269.118896, 38.0], [269.138306, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 250.1363 Da; putative annotation: N/A; putative formula: C10H24N2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:40-1:scan:289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340279", "EXTRACTSCAN": "18740", "SCANS": "18740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053j-9500000000-630a3e71e591907c2db6"}, "peaks": [[55.019001, 15.0], [57.034599, 78.0], [58.0061, 36.0], [59.013901, 948.0], [67.018997, 22.0], [69.034698, 121.0], [71.013901, 226.0], [72.993301, 42.0], [73.029602, 42.0], [77.024498, 21.0], [79.019096, 22.0], [81.034698, 73.0], [83.014, 51.0], [84.021797, 55.0], [85.029602, 999.0], [87.045197, 13.0], [89.024498, 29.0], [97.029602, 294.0], [99.008904, 14.0], [99.045197, 83.0], [101.024597, 58.0], [103.003601, 21.0], [107.050499, 11.0], [109.029602, 56.0], [113.024597, 24.0], [115.040199, 107.0], [119.035103, 10.0], [127.040199, 125.0], [133.065994, 963.0], [145.050797, 300.0], [147.081497, 21.0], [173.096802, 14.0], [175.076508, 66.0], [187.007294, 36.0], [189.0923, 53.0], [201.092194, 31.0], [219.103302, 24.0], [279.124115, 281.0], [323.115509, 22.0], [413.197601, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 27.0485 Da; putative annotation: N/A; putative formula: C2H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:3019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340280", "EXTRACTSCAN": "18741", "SCANS": "18741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9300000000-f959b1cb9f2948d033e3"}, "peaks": [[41.997501, 250.0], [44.996498, 250.0], [47.969299, 214.0], [54.852798, 214.0], [55.017399, 250.0], [58.026299, 214.0], [59.013199, 999.0], [59.307201, 214.0], [61.821499, 214.0], [61.986301, 500.0], [62.527401, 214.0], [63.9422, 500.0], [71.008301, 500.0], [72.4748, 214.0], [73.133102, 214.0], [88.039398, 214.0], [100.037102, 749.0], [116.920303, 214.0], [137.029099, 214.0], [141.951996, 214.0], [158.099503, 214.0], [159.979904, 250.0], [175.021805, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 260.1779 Da; putative annotation: N/A; putative formula: C17H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ127_neg_1:scan:3097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340281", "EXTRACTSCAN": "18742", "SCANS": "18742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9402200000-f75c7b8ba6aed4d60619"}, "peaks": [[57.033699, 289.0], [59.012798, 788.0], [69.033401, 162.0], [71.012802, 311.0], [71.0494, 224.0], [72.992104, 467.0], [73.028397, 496.0], [78.917801, 298.0], [79.9561, 199.0], [80.964302, 340.0], [83.049202, 161.0], [85.028297, 263.0], [85.064697, 165.0], [87.007698, 385.0], [87.0439, 205.0], [96.959099, 521.0], [97.028503, 231.0], [97.064697, 297.0], [98.955101, 223.0], [99.007202, 178.0], [99.044098, 219.0], [101.022903, 211.0], [109.064697, 199.0], [111.043999, 303.0], [115.039001, 222.0], [116.927101, 218.0], [121.064903, 216.0], [123.044197, 228.0], [123.080498, 190.0], [127.0392, 170.0], [135.080902, 218.0], [137.095703, 177.0], [139.075394, 177.0], [139.112793, 175.0], [153.090698, 174.0], [225.227798, 219.0], [259.170013, 214.0], [285.222198, 174.0], [303.159393, 171.0], [303.233002, 184.0], [321.207794, 191.0], [329.621399, 155.0], [347.185486, 218.0], [347.226288, 220.0], [365.194794, 262.0], [365.238007, 294.0], [391.16861, 203.0], [409.179688, 400.0], [409.2276, 493.0], [453.169312, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 195.0618 Da; putative annotation: N/A; putative formula: C4H5N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:3353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340282", "EXTRACTSCAN": "18743", "SCANS": "18743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9200000000-4ec46a5595a4532db9db"}, "peaks": [[57.033199, 173.0], [59.012402, 999.0], [60.0159, 141.0], [71.012398, 629.0], [72.015503, 107.0], [75.007004, 145.0], [80.660004, 132.0], [85.028099, 880.0], [86.031403, 267.0], [87.007401, 178.0], [88.752197, 108.0], [89.023003, 236.0], [95.012497, 240.0], [95.049004, 152.0], [99.007103, 309.0], [113.023399, 550.0], [117.017899, 142.0], [125.350899, 108.0], [129.018204, 136.0], [137.059906, 130.0], [193.049698, 141.0], [194.053604, 261.0], [370.085297, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 395.1953 Da; putative annotation: N/A; putative formula: C21H33NO2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G5:scan:949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340283", "EXTRACTSCAN": "18744", "SCANS": "18744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbj-9703020000-84cb363594001f4fd23c"}, "peaks": [[59.013302, 688.0], [71.013397, 635.0], [72.1651, 123.0], [73.483803, 128.0], [85.029198, 214.0], [89.0242, 999.0], [90.819298, 139.0], [101.024597, 531.0], [113.024902, 196.0], [131.034805, 342.0], [149.0457, 688.0], [151.040405, 456.0], [165.057098, 194.0], [191.057404, 188.0], [230.0233, 147.0], [337.533295, 165.0], [362.169403, 818.0], [511.702789, 185.0], [524.22113, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 220.1846 Da; putative annotation: N/A; putative formula: C15H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340284", "EXTRACTSCAN": "18745", "SCANS": "18745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4t-7900000000-99bc8e6960a9135b656b"}, "peaks": [[59.014099, 618.0], [71.014297, 718.0], [73.0299, 266.0], [76.275398, 115.0], [85.030197, 364.0], [89.025101, 259.0], [101.0252, 715.0], [102.2976, 118.0], [113.0252, 431.0], [148.532104, 140.0], [161.046997, 292.0], [195.104202, 999.0], [199.129105, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 77.0342 Da; putative annotation: N/A; putative formula: C4H3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6RM_BESC-13-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run953:scan:2160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340285", "EXTRACTSCAN": "18746", "SCANS": "18746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-5901000000-d8a1fea1927ed069c223"}, "peaks": [[58.005299, 27.0], [59.013199, 119.0], [60.016602, 11.0], [67.6548, 11.0], [71.013397, 167.0], [72.016602, 36.0], [72.9925, 29.0], [85.029099, 37.0], [89.024101, 94.0], [90.027496, 12.0], [93.034401, 613.0], [94.037697, 396.0], [95.013702, 23.0], [101.0243, 61.0], [102.027397, 15.0], [107.050003, 15.0], [108.021698, 22.0], [108.053703, 14.0], [109.025101, 19.0], [113.024002, 36.0], [114.028, 18.0], [117.647598, 10.0], [119.034798, 42.0], [120.038399, 16.0], [121.029701, 22.0], [122.032997, 27.0], [123.045303, 20.0], [134.037598, 15.0], [135.045593, 151.0], [136.048401, 187.0], [162.028305, 18.0], [163.039993, 679.0], [164.043503, 999.0], [344.106598, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 460.2163 Da; putative annotation: N/A; putative formula: C21H37N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340286", "EXTRACTSCAN": "18747", "SCANS": "18747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5921000000-46ddda15eac4c0d11108"}, "peaks": [[59.012299, 224.0], [61.811001, 119.0], [67.865799, 101.0], [71.012497, 609.0], [73.027802, 473.0], [73.977402, 113.0], [83.012199, 534.0], [87.007103, 163.0], [87.2603, 107.0], [89.022797, 269.0], [90.838203, 96.0], [95.526299, 122.0], [97.011002, 100.0], [97.028297, 122.0], [101.022697, 761.0], [110.2481, 105.0], [113.023003, 999.0], [117.054298, 599.0], [125.022903, 202.0], [143.034103, 212.0], [145.0495, 291.0], [159.065094, 717.0], [159.960602, 120.0], [161.044205, 741.0], [181.033798, 115.0], [188.092697, 170.0], [219.087799, 204.0], [246.030197, 129.0], [265.218597, 126.0], [272.591309, 116.0], [277.130096, 234.0], [279.1091, 441.0], [337.151611, 738.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 174.0152 Da; putative annotation: D-Saccharic acid 1,4-lactone; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_08:scan:5227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340287", "EXTRACTSCAN": "18748", "SCANS": "18748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n3-7902000000-1c76153fe5e7186c19f7"}, "peaks": [[55.691299, 23.0], [57.033001, 145.0], [59.012299, 219.0], [71.012299, 136.0], [72.9916, 197.0], [85.027901, 999.0], [89.023003, 85.0], [97.681801, 20.0], [101.023102, 79.0], [103.001999, 33.0], [110.766197, 22.0], [111.007797, 33.0], [113.022598, 220.0], [129.017807, 805.0], [131.0336, 50.0], [133.013504, 34.0], [173.007996, 44.0], [191.018204, 45.0], [191.053802, 35.0], [193.033997, 685.0], [204.079895, 31.0], [367.049713, 633.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 86.0367 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:3902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340288", "EXTRACTSCAN": "18749", "SCANS": "18749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-9850000000-5d72e40246f19bb67fc1"}, "peaks": [[51.7439, 89.0], [52.347, 79.0], [52.638901, 97.0], [54.202099, 83.0], [54.523701, 83.0], [58.251701, 107.0], [58.350601, 99.0], [59.012901, 267.0], [64.346497, 89.0], [64.458, 105.0], [69.382004, 100.0], [71.0131, 133.0], [72.777901, 96.0], [85.028999, 347.0], [86.716499, 93.0], [89.023903, 434.0], [93.1035, 97.0], [101.0242, 225.0], [103.039902, 682.0], [109.847298, 91.0], [119.035202, 178.0], [119.756203, 102.0], [122.208504, 116.0], [134.787704, 109.0], [135.031006, 232.0], [140.565506, 110.0], [145.050598, 109.0], [179.035507, 137.0], [180.801605, 109.0], [221.574707, 103.0], [231.794601, 135.0], [242.578506, 106.0], [265.092712, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 158.0218 Da; putative annotation: D-GLUCURONOLACTONE; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:1720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340289", "EXTRACTSCAN": "18750", "SCANS": "18750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7910000000-0ad9fa0a117871bbe7ba"}, "peaks": [[55.252201, 22.0], [57.405102, 23.0], [59.012901, 78.0], [61.235298, 22.0], [62.34, 21.0], [63.539299, 20.0], [63.5411, 26.0], [66.451103, 28.0], [71.012901, 52.0], [72.992104, 99.0], [73.028397, 294.0], [77.741203, 23.0], [78.880997, 25.0], [80.353996, 23.0], [85.028503, 315.0], [85.306, 21.0], [87.007797, 999.0], [89.023499, 30.0], [91.785599, 30.0], [91.954002, 23.0], [95.012901, 31.0], [101.023598, 42.0], [103.039101, 169.0], [107.218002, 25.0], [112.454597, 23.0], [113.023399, 266.0], [115.0028, 200.0], [127.038803, 36.0], [128.496704, 23.0], [129.018402, 74.0], [131.034103, 188.0], [133.013306, 206.0], [141.9879, 25.0], [144.440506, 27.0], [151.918793, 27.0], [157.013397, 275.0], [167.069794, 23.0], [175.024094, 765.0], [181.504196, 26.0], [193.034393, 89.0], [195.434601, 30.0], [229.035507, 51.0], [252.960007, 61.0], [273.025787, 113.0], [291.036591, 129.0], [297.827789, 23.0], [343.718597, 26.0], [351.035706, 39.0], [351.056488, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 282.1104 Da; putative annotation: Salidroside; putative formula: C14H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:3309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340290", "EXTRACTSCAN": "18751", "SCANS": "18751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9712000000-448bba5cce504e26ad97"}, "peaks": [[53.6609, 14.0], [57.033901, 996.0], [58.005402, 66.0], [59.013199, 625.0], [62.474098, 15.0], [71.013397, 671.0], [72.992897, 85.0], [73.028999, 120.0], [79.054901, 33.0], [81.034103, 39.0], [83.013603, 105.0], [85.029404, 86.0], [87.0084, 44.0], [89.0242, 462.0], [93.0345, 23.0], [95.013802, 22.0], [97.066101, 41.0], [99.045197, 649.0], [101.024498, 605.0], [109.790001, 17.0], [113.024399, 240.0], [113.060799, 63.0], [119.035103, 163.0], [119.049896, 154.0], [123.045303, 217.0], [125.0243, 254.0], [131.035095, 47.0], [135.044998, 22.0], [141.056, 42.0], [143.034607, 69.0], [145.029495, 27.0], [149.0457, 47.0], [153.055206, 28.0], [153.201202, 18.0], [161.0457, 867.0], [161.059601, 34.0], [165.056, 47.0], [177.056305, 21.0], [179.056305, 512.0], [179.497101, 17.0], [203.056396, 37.0], [221.066498, 60.0], [233.066101, 97.0], [234.956497, 16.0], [263.077209, 532.0], [323.098511, 999.0], [341.108612, 36.0], [409.620789, 16.0], [437.55719, 18.0], [443.150513, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 164.0688 Da; putative annotation: D-Galactitol - 30.0 eV; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:2873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340291", "EXTRACTSCAN": "18752", "SCANS": "18752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2904000000-bc5b8b18ee4f1bafc465"}, "peaks": [[71.014297, 254.0], [73.031097, 86.0], [85.026199, 185.0], [96.011803, 148.0], [101.028397, 353.0], [129.098602, 228.0], [131.046005, 115.0], [141.065704, 179.0], [145.0495, 60.0], [149.046005, 184.0], [163.055298, 192.0], [163.063095, 769.0], [169.101303, 65.0], [191.034393, 208.0], [196.063507, 281.0], [212.111496, 146.0], [253.083801, 120.0], [327.064301, 182.0], [327.129486, 999.0], [327.177307, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 98.073 Da; putative annotation: 4-METHYLVALERIC ACID; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340292", "EXTRACTSCAN": "18753", "SCANS": "18753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ox-6930000000-531a63571c216abc6e93"}, "peaks": [[57.006302, 26.0], [59.012901, 732.0], [59.015701, 50.0], [63.290199, 27.0], [71.013, 418.0], [73.028702, 84.0], [75.799103, 22.0], [80.020302, 28.0], [85.0289, 298.0], [89.023903, 269.0], [97.029297, 43.0], [97.210602, 28.0], [98.060699, 44.0], [101.018204, 30.0], [101.023804, 164.0], [109.029503, 80.0], [115.076103, 791.0], [128.107895, 999.0], [140.071701, 117.0], [140.656799, 27.0], [163.948593, 29.0], [170.118607, 59.0], [186.1492, 38.0], [194.103195, 502.0], [200.128693, 68.0], [212.127701, 29.0], [214.145203, 208.0], [238.0298, 28.0], [274.16629, 97.0], [292.176697, 694.0], [292.207397, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 160.0365 Da; putative annotation: L-Gulono-1,4-lactone; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-rf:scan:4078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340293", "EXTRACTSCAN": "18754", "SCANS": "18754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9770000000-b4f5ccebc8ac9f7d7aa1"}, "peaks": [[44.999001, 250.0], [57.032799, 214.0], [59.011002, 999.0], [61.981899, 250.0], [71.0121, 749.0], [73.021698, 214.0], [75.007004, 214.0], [85.022797, 749.0], [87.006599, 214.0], [89.019897, 749.0], [96.021004, 214.0], [96.586502, 214.0], [96.958397, 214.0], [99.0411, 214.0], [101.024399, 500.0], [112.6754, 214.0], [113.021797, 999.0], [119.034302, 250.0], [121.066902, 214.0], [124.063499, 214.0], [140.103104, 214.0], [143.029297, 214.0], [159.048706, 250.0], [160.0784, 214.0], [174.020203, 214.0], [174.979996, 250.0], [179.052505, 214.0], [188.961197, 214.0], [191.016495, 214.0], [196.961105, 214.0], [207.110199, 214.0], [208.096405, 214.0], [213.027405, 214.0], [223.106796, 214.0], [237.137802, 214.0], [238.931, 214.0], [240.9664, 214.0], [251.115295, 214.0], [252.049301, 214.0], [253.210907, 250.0], [255.236603, 500.0], [258.037415, 214.0], [258.984192, 214.0], [276.979706, 214.0], [277.241699, 214.0], [279.217896, 214.0], [281.036194, 214.0], [293.002411, 214.0], [295.043488, 214.0], [339.207611, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 161.8155 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.872000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_54_Col_FR_6h_5ul_ddms2:scan:893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340294", "EXTRACTSCAN": "18755", "SCANS": "18755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9510000000-0cddc932064ac50bdae6"}, "peaks": [[54.926399, 73.0], [54.9655, 82.0], [59.012699, 951.0], [63.415901, 75.0], [71.012703, 430.0], [71.013901, 70.0], [73.710602, 80.0], [75.889198, 76.0], [78.816803, 87.0], [85.028297, 132.0], [87.0075, 157.0], [88.039101, 161.0], [88.089897, 91.0], [88.986801, 999.0], [89.023102, 581.0], [91.086403, 76.0], [94.817001, 80.0], [95.665901, 72.0], [97.919601, 78.0], [99.543999, 82.0], [101.023003, 385.0], [102.846802, 87.0], [105.1856, 79.0], [109.742798, 71.0], [111.082901, 79.0], [113.023102, 223.0], [118.472702, 79.0], [118.965202, 83.0], [119.033699, 154.0], [132.028793, 240.0], [161.044495, 259.0], [165.979797, 101.0], [167.042603, 141.0], [172.939301, 146.0], [175.758194, 89.0], [179.054993, 350.0], [180.252304, 80.0], [189.317307, 84.0], [210.904205, 107.0], [218.311707, 103.0], [218.319199, 167.0], [240.109497, 84.0], [241.395004, 80.0], [257.619812, 90.0], [294.771515, 92.0], [333.702515, 79.0], [341.107788, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 470.2417 Da; putative annotation: N/A; putative formula: C26H34N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_55:scan:2461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340295", "EXTRACTSCAN": "18756", "SCANS": "18756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0021109000-ffb05361455a9f3238fe"}, "peaks": [[211.072998, 999.0], [357.161285, 639.0], [489.2276, 609.0], [635.312927, 633.0], [637.324829, 870.0], [638.388123, 299.0], [645.23468, 311.0], [681.308411, 520.0], [681.325012, 299.0], [681.407898, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 706.3793 Da; putative annotation: N/A; putative formula: C35H54N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:1686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340296", "EXTRACTSCAN": "18757", "SCANS": "18757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-5942050050-01b4dec5f1529473f200"}, "peaks": [[66.8508, 52.0], [71.012497, 315.0], [77.164101, 54.0], [83.012901, 61.0], [87.007401, 75.0], [89.023201, 488.0], [93.653, 58.0], [93.659302, 57.0], [101.023201, 506.0], [113.023399, 278.0], [119.033699, 163.0], [121.197601, 63.0], [125.022903, 146.0], [137.712204, 59.0], [143.034103, 153.0], [161.0439, 120.0], [179.055496, 316.0], [218.320801, 69.0], [221.066101, 93.0], [230.716599, 58.0], [235.081802, 132.0], [253.091705, 71.0], [279.233398, 466.0], [330.347412, 62.0], [366.724091, 62.0], [379.125488, 110.0], [397.135315, 198.0], [402.445709, 55.0], [415.151093, 88.0], [559.188782, 921.0], [577.199402, 198.0], [828.936218, 62.0], [839.428711, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 43.005 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_147:scan:2597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340297", "EXTRACTSCAN": "18758", "SCANS": "18758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-d5433a95fcf7a07dd3bd"}, "peaks": [[137.891098, 15.0], [137.904495, 16.0], [159.056396, 18.0], [160.059692, 41.0], [187.045593, 143.0], [187.067001, 20.0], [188.048996, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxynojirimycin (delta mass: 145.0538 Da; putative annotation: N/A; putative formula: C9H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:1991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340298", "EXTRACTSCAN": "18759", "SCANS": "18759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-2964000000-b419d9249decd2488025"}, "peaks": [[57.0336, 107.0], [59.012798, 122.0], [73.028503, 122.0], [79.956398, 85.0], [80.964104, 152.0], [85.028397, 63.0], [87.007599, 58.0], [95.049301, 63.0], [111.044197, 75.0], [112.039597, 261.0], [116.049599, 58.0], [118.065201, 300.0], [124.039299, 67.0], [125.059502, 64.0], [127.0504, 221.0], [128.034393, 111.0], [138.055298, 85.0], [162.055405, 999.0], [163.058701, 72.0], [163.075806, 59.0], [164.071106, 72.0], [175.0755, 77.0], [175.112198, 143.0], [177.091507, 69.0], [177.128006, 151.0], [189.055298, 72.0], [191.106796, 85.0], [201.091293, 62.0], [203.1073, 83.0], [203.143402, 66.0], [205.086899, 74.0], [213.103302, 83.0], [214.086395, 67.0], [219.065994, 132.0], [219.102493, 137.0], [219.138504, 132.0], [220.133804, 58.0], [221.081696, 71.0], [221.117996, 129.0], [257.092804, 177.0], [263.092407, 120.0], [263.128113, 203.0], [264.123901, 103.0], [265.108704, 221.0], [265.144989, 90.0], [275.104004, 137.0], [306.100006, 156.0], [307.083588, 378.0], [307.116608, 789.0], [307.155304, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PLATYPHYLLENONE (delta mass: 152.9622 Da; putative annotation: N/A; putative formula: C5NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:9929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340299", "EXTRACTSCAN": "18760", "SCANS": "18760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7y-6934000000-7cd0b846d9bab3ac796a"}, "peaks": [[58.559898, 27.0], [59.013, 155.0], [59.5509, 27.0], [71.0131, 146.0], [83.049599, 903.0], [84.053001, 382.0], [84.282097, 28.0], [85.053902, 54.0], [85.056297, 33.0], [86.756699, 28.0], [89.023903, 262.0], [90.027397, 65.0], [91.028297, 43.0], [93.034103, 37.0], [101.0243, 44.0], [104.2658, 27.0], [113.0242, 32.0], [121.029602, 34.0], [125.015701, 28.0], [137.375305, 27.0], [138.595795, 33.0], [151.003403, 90.0], [165.055405, 58.0], [169.014496, 45.0], [178.998398, 72.0], [188.365997, 36.0], [189.091904, 999.0], [190.095306, 894.0], [191.098007, 460.0], [192.101105, 42.0], [195.066299, 37.0], [207.066498, 54.0], [211.133408, 33.0], [255.029999, 43.0], [271.024414, 74.0], [295.133392, 238.0], [296.136688, 217.0], [297.139496, 469.0], [298.143585, 53.0], [300.027191, 528.0], [300.999207, 53.0], [301.034485, 421.0], [302.038605, 124.0], [313.933289, 31.0], [315.159393, 64.0], [323.774414, 33.0], [342.356689, 29.0], [346.602905, 34.0], [414.106506, 31.0], [448.095795, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 185.0699 Da; putative annotation: N/A; putative formula: C9H15NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340300", "EXTRACTSCAN": "18761", "SCANS": "18761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9641000000-0026aed07fca7ba3a11a"}, "peaks": [[50.733299, 118.0], [52.603802, 133.0], [59.012699, 298.0], [61.987301, 194.0], [69.218399, 169.0], [71.012802, 376.0], [87.007698, 201.0], [89.0233, 999.0], [93.388603, 150.0], [99.812798, 131.0], [100.558601, 144.0], [101.023003, 235.0], [114.055298, 151.0], [128.034302, 483.0], [142.050293, 298.0], [154.049606, 323.0], [160.0616, 177.0], [196.061798, 214.0], [202.071503, 278.0], [202.155701, 153.0], [221.184998, 241.0], [245.662399, 151.0], [246.940598, 161.0], [260.008209, 307.0], [346.016815, 158.0], [364.129089, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 126.0085 Da; putative annotation: N/A; putative formula: C5H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68RM_BESC-847-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run989:scan:196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340301", "EXTRACTSCAN": "18762", "SCANS": "18762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9b-7950000000-46049344d2097924f3c7"}, "peaks": [[59.013699, 647.0], [62.5369, 11.0], [69.677498, 10.0], [71.013802, 342.0], [72.992996, 14.0], [73.029602, 12.0], [75.486603, 12.0], [79.957298, 29.0], [83.013901, 13.0], [85.029404, 72.0], [87.008698, 40.0], [89.024399, 476.0], [94.980797, 181.0], [97.029503, 14.0], [98.553299, 12.0], [99.184097, 11.0], [101.024399, 281.0], [104.052498, 10.0], [105.214104, 12.0], [108.021698, 57.0], [113.024597, 124.0], [119.035103, 190.0], [123.045303, 42.0], [131.035004, 211.0], [131.046295, 15.0], [134.840195, 11.0], [143.035202, 27.0], [149.045593, 999.0], [149.055695, 18.0], [151.153, 12.0], [173.497192, 35.0], [179.056198, 80.0], [185.572601, 12.0], [191.056, 24.0], [195.029999, 30.0], [198.212708, 12.0], [202.078796, 540.0], [202.095901, 114.0], [202.100494, 79.0], [202.107605, 41.0], [207.052002, 12.0], [209.066895, 34.0], [209.807693, 12.0], [221.066696, 31.0], [237.061295, 20.0], [239.077393, 295.0], [275.03891, 18.0], [275.054108, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trp-Glu (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340302", "EXTRACTSCAN": "18763", "SCANS": "18763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-2942000000-b1b3fc9812a6c8c73f3f"}, "peaks": [[50.873001, 47.0], [50.9702, 43.0], [52.914001, 41.0], [67.890701, 49.0], [71.012299, 75.0], [74.0233, 53.0], [75.038803, 56.0], [75.162102, 48.0], [84.044197, 87.0], [91.797798, 64.0], [102.054703, 266.0], [109.028503, 65.0], [114.6894, 49.0], [116.049202, 118.0], [128.025299, 89.0], [128.033997, 999.0], [130.0858, 48.0], [144.905197, 46.0], [146.044693, 208.0], [147.070297, 54.0], [159.076508, 136.0], [182.995407, 48.0], [185.056107, 197.0], [203.081802, 893.0], [237.904007, 53.0], [288.135803, 259.0], [288.220886, 51.0], [300.019989, 54.0], [300.275085, 73.0], [314.115387, 118.0], [332.125305, 408.0], [404.146393, 185.0], [408.480804, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-diphosphate (delta mass: 162.0465 Da; putative annotation: N/A; putative formula: C5H10N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS265:Person23_blood_elder_NEG:scan:566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340303", "EXTRACTSCAN": "18764", "SCANS": "18764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0006900000-615e7d6805aca2b14c64"}, "peaks": [[197.166107, 33.0], [197.168198, 48.0], [197.170303, 48.0], [197.172394, 33.0], [210.996597, 32.0], [210.998901, 49.0], [211.001205, 51.0], [211.003494, 36.0], [272.951599, 28.0], [272.954987, 35.0], [272.958405, 30.0], [320.965912, 27.0], [320.970306, 58.0], [320.974609, 82.0], [320.979004, 81.0], [320.983307, 56.0], [320.987701, 24.0], [344.024689, 134.0], [344.02951, 380.0], [344.034302, 641.0], [344.039093, 742.0], [344.043915, 603.0], [344.048798, 332.0], [344.053589, 105.0], [362.033295, 53.0], [362.038513, 166.0], [362.043701, 299.0], [362.048889, 365.0], [362.054108, 312.0], [362.059296, 182.0], [362.064514, 61.0], [423.986115, 123.0], [423.992706, 336.0], [423.999298, 555.0], [424.00589, 629.0], [424.012512, 502.0], [424.019104, 268.0], [424.025696, 78.0], [441.989014, 35.0], [441.996002, 224.0], [442.002991, 572.0], [442.010101, 908.0], [442.01709, 999.0], [442.024109, 775.0], [442.031097, 403.0], [442.038208, 116.0], [506.076691, 25.0], [506.085388, 37.0], [506.093994, 38.0], [506.1026, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 44.0988 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:MOE_Oct2019_neg_6605:scan:5864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340304", "EXTRACTSCAN": "18765", "SCANS": "18765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0290000000-9a3f4d88962e6d7b2d55"}, "peaks": [[57.034, 25.0], [73.029297, 12.0], [79.9571, 47.0], [85.029297, 15.0], [112.985603, 125.0], [119.050003, 11.0], [137.060806, 26.0], [137.097, 13.0], [146.037003, 12.0], [151.113098, 11.0], [161.060699, 49.0], [161.096802, 13.0], [163.1129, 19.0], [184.503296, 50.0], [184.998993, 53.0], [185.097107, 20.0], [189.128098, 13.0], [190.0271, 256.0], [203.144104, 16.0], [205.050598, 999.0], [205.087097, 23.0], [205.102905, 10.0], [205.123398, 26.0], [205.1492, 10.0], [205.159805, 138.0], [231.139099, 31.0], [248.581604, 43.0], [249.040604, 188.0], [249.059097, 394.0], [249.078705, 72.0], [249.113602, 54.0], [249.149597, 508.0], [249.580307, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 134.0362 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:1525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340305", "EXTRACTSCAN": "18766", "SCANS": "18766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kki-6900500000-5213f680b24dcdae11f5"}, "peaks": [[57.032902, 50.0], [57.509399, 40.0], [58.028301, 78.0], [59.0126, 232.0], [62.986801, 44.0], [71.012398, 279.0], [73.1894, 44.0], [74.430702, 42.0], [83.012604, 49.0], [84.039597, 53.0], [85.028099, 224.0], [89.023102, 430.0], [95.012497, 87.0], [96.420898, 39.0], [100.039001, 170.0], [101.022598, 76.0], [107.012398, 47.0], [108.020302, 115.0], [109.027496, 68.0], [113.023003, 399.0], [123.043503, 258.0], [124.915604, 39.0], [125.022598, 78.0], [125.053101, 44.0], [134.5009, 48.0], [135.042007, 41.0], [149.022995, 57.0], [150.031006, 192.0], [151.038696, 524.0], [161.044098, 159.0], [176.433304, 42.0], [221.065506, 45.0], [274.091705, 71.0], [283.622314, 40.0], [459.149597, 390.0], [477.173401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 353.1686 Da; putative annotation: N/A; putative formula: C14H27NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098387_n:scan:136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340306", "EXTRACTSCAN": "18767", "SCANS": "18767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-5910000000-b11839c3b70a62b984c7"}, "peaks": [[51.247398, 67.0], [56.390499, 60.0], [59.012199, 195.0], [59.3909, 61.0], [60.342098, 65.0], [67.18, 74.0], [71.012299, 210.0], [73.027802, 270.0], [83.0121, 97.0], [89.022797, 303.0], [96.958504, 325.0], [97.028, 131.0], [101.023003, 702.0], [113.023598, 176.0], [119.033699, 163.0], [143.033798, 158.0], [161.044495, 999.0], [163.505096, 83.0], [179.055099, 648.0], [194.789597, 77.0], [221.065506, 308.0], [279.892487, 87.0], [341.110809, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 632.3966 Da; putative annotation: N/A; putative formula: C36H53N6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340307", "EXTRACTSCAN": "18768", "SCANS": "18768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r29-8912000030-6f050a4969bceb62d3b6"}, "peaks": [[56.4487, 88.0], [56.566898, 91.0], [59.013802, 240.0], [60.696999, 96.0], [67.680901, 95.0], [71.014, 151.0], [72.686501, 99.0], [72.993202, 300.0], [73.107697, 113.0], [75.008797, 422.0], [84.087097, 111.0], [85.029701, 489.0], [87.008797, 109.0], [99.008904, 185.0], [101.024498, 106.0], [103.003799, 197.0], [105.555496, 117.0], [106.312202, 107.0], [113.024597, 999.0], [116.928703, 153.0], [136.629807, 113.0], [144.539398, 123.0], [175.025497, 242.0], [193.035995, 497.0], [217.764099, 112.0], [276.290894, 125.0], [289.055786, 130.0], [351.057495, 769.0], [582.682007, 114.0], [807.422119, 955.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 282.0105 Da; putative annotation: N/A; putative formula: C22H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:1546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340308", "EXTRACTSCAN": "18769", "SCANS": "18769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-1193070000-0df925f828701e6b210d"}, "peaks": [[96.9683, 130.0], [138.977203, 18.0], [168.990097, 47.0], [198.919998, 36.0], [199.003494, 69.0], [216.929703, 87.0], [240.936096, 16.0], [259.022186, 999.0], [300.948608, 36.0], [360.970886, 420.0], [541.036682, 947.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 26.0156 Da; putative annotation: N/A; putative formula: C2H2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:1178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340309", "EXTRACTSCAN": "18770", "SCANS": "18770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-0900000000-90893abe5bd56dd72665"}, "peaks": [[59.012901, 12.0], [93.034103, 121.0], [107.049698, 19.0], [108.021103, 14.0], [114.936096, 76.0], [121.029404, 682.0], [122.037102, 158.0], [124.016502, 14.0], [134.037292, 85.0], [135.044998, 691.0], [136.0168, 14.0], [137.024399, 16.0], [137.060699, 71.0], [139.039795, 18.0], [144.871399, 47.0], [149.024002, 16.0], [154.026794, 24.0], [156.942596, 15.0], [158.938904, 57.0], [158.987305, 10.0], [163.040497, 35.0], [164.047806, 999.0], [178.945099, 14.0], [179.035095, 171.0], [179.071106, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 57.0063 Da; putative annotation: N/A; putative formula: C2H3NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P23:scan:32022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340310", "EXTRACTSCAN": "18771", "SCANS": "18771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-2593bcdfbd5ac681c32f"}, "peaks": [[116.0373, 999.0], [145.097702, 868.0], [157.062103, 642.0], [186.046906, 666.0], [215.063705, 904.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorin (delta mass: 180.0423 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:3306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340311", "EXTRACTSCAN": "18772", "SCANS": "18772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-0941200000-e238badaa28f02f48f4e"}, "peaks": [[70.832802, 20.0], [76.798798, 21.0], [85.059303, 21.0], [109.029099, 291.0], [111.384499, 20.0], [125.024002, 524.0], [133.028595, 25.0], [137.023895, 890.0], [138.026901, 26.0], [149.023804, 27.0], [151.026093, 42.0], [151.039597, 641.0], [152.043594, 39.0], [161.023804, 77.0], [167.035202, 56.0], [173.060394, 38.0], [173.530899, 72.0], [173.550201, 170.0], [175.039307, 115.0], [177.018906, 369.0], [179.034607, 237.0], [179.050507, 24.0], [189.056, 25.0], [195.029907, 26.0], [201.055099, 37.0], [215.071396, 56.0], [217.050201, 30.0], [219.065201, 37.0], [243.065994, 45.0], [259.060486, 375.0], [260.063812, 43.0], [287.055511, 954.0], [287.083496, 18.0], [288.058594, 83.0], [329.086914, 163.0], [341.087006, 240.0], [357.081299, 64.0], [413.108002, 25.0], [423.130188, 39.0], [467.042114, 32.0], [467.1185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 326.122 Da; putative annotation: N/A; putative formula: C12H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340312", "EXTRACTSCAN": "18773", "SCANS": "18773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0901030000-5ee91805245a22d69da9"}, "peaks": [[89.023598, 88.0], [94.641098, 19.0], [99.555702, 25.0], [101.023499, 106.0], [101.029999, 21.0], [113.023804, 81.0], [119.034401, 49.0], [128.034195, 40.0], [131.081604, 167.0], [133.634399, 35.0], [143.033997, 60.0], [145.060806, 449.0], [146.044907, 143.0], [150.308807, 27.0], [161.045105, 91.0], [165.042007, 34.0], [173.535706, 812.0], [173.554504, 300.0], [174.087296, 209.0], [179.055099, 265.0], [221.065308, 172.0], [273.002991, 37.0], [310.194, 36.0], [325.076508, 141.0], [341.10849, 118.0], [362.944092, 36.0], [387.497101, 35.0], [394.754913, 37.0], [420.022797, 38.0], [487.175995, 137.0], [503.160492, 999.0], [504.163513, 85.0], [516.206116, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 526.28 Da; putative annotation: N/A; putative formula: C29H42N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340313", "EXTRACTSCAN": "18774", "SCANS": "18774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-5901000000-f3721a1c53003a3e48ae"}, "peaks": [[54.161701, 84.0], [59.012901, 551.0], [71.013, 338.0], [73.028603, 311.0], [73.117203, 76.0], [89.0233, 207.0], [91.399597, 87.0], [95.161201, 91.0], [97.0289, 149.0], [101.023499, 999.0], [103.039398, 132.0], [112.984802, 366.0], [113.023598, 203.0], [115.039398, 248.0], [119.034103, 159.0], [120.950798, 91.0], [122.700798, 103.0], [131.034805, 127.0], [143.0345, 196.0], [149.531998, 101.0], [161.045395, 247.0], [163.060394, 155.0], [194.376205, 107.0], [225.585297, 87.0], [247.082397, 209.0], [303.490295, 115.0], [303.51181, 293.0], [306.525787, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 124.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S096:scan:4593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340314", "EXTRACTSCAN": "18775", "SCANS": "18775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-0910000000-a2e7f6ec9f67940b2573"}, "peaks": [[101.023399, 309.0], [103.003998, 253.0], [113.024498, 717.0], [119.032997, 151.0], [131.033295, 221.0], [143.074493, 394.0], [157.015701, 258.0], [175.025696, 363.0], [193.037506, 999.0], [238.059906, 342.0], [285.055603, 255.0], [286.058105, 140.0], [302.076385, 240.0], [311.141113, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 4.4356 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S043:scan:13480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340315", "EXTRACTSCAN": "18776", "SCANS": "18776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0390000000-a4ce31c16798ae0967a3"}, "peaks": [[107.0158, 19.0], [119.051598, 211.0], [120.0532, 14.0], [137.033295, 59.0], [151.005997, 215.0], [193.051407, 52.0], [270.043915, 62.0], [270.171814, 125.0], [271.032715, 137.0], [271.062195, 999.0], [272.066406, 62.0], [275.051514, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 99.4752 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:10086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340316", "EXTRACTSCAN": "18777", "SCANS": "18777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-2960000000-5a4a39001a8b426dee87"}, "peaks": [[59.014198, 521.0], [71.014297, 61.0], [75.0084, 143.0], [85.029404, 250.0], [87.008904, 89.0], [89.024902, 80.0], [95.014397, 69.0], [99.008003, 131.0], [103.003304, 101.0], [107.050003, 606.0], [113.023697, 999.0], [114.028099, 76.0], [115.005798, 91.0], [117.0186, 176.0], [129.018799, 189.0], [145.062698, 187.0], [157.013199, 199.0], [165.053299, 64.0], [172.992996, 196.0], [175.024994, 988.0], [176.027298, 110.0], [178.049805, 183.0], [183.065399, 81.0], [192.064606, 123.0], [193.068802, 83.0], [195.065094, 116.0], [208.062393, 92.0], [208.097, 80.0], [217.099899, 106.0], [219.844696, 90.0], [250.147507, 57.0], [253.087494, 70.0], [253.138504, 55.0], [253.220596, 70.0], [255.233704, 411.0], [256.232513, 78.0], [257.145111, 76.0], [258.007996, 441.0], [259.00769, 60.0], [259.115387, 85.0], [259.156586, 125.0], [263.024689, 204.0], [263.101807, 193.0], [265.072906, 327.0], [266.078003, 65.0], [266.120392, 79.0], [269.140594, 129.0], [271.118103, 64.0], [271.151886, 105.0], [273.172913, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid (delta mass: 135.9748 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "552.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:3007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340317", "EXTRACTSCAN": "18778", "SCANS": "18778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1390100000-53d47daf258e6cc9f942"}, "peaks": [[59.012199, 92.0], [60.991402, 10.0], [74.023201, 87.0], [104.033798, 95.0], [112.984398, 40.0], [116.034103, 10.0], [159.101593, 263.0], [168.026993, 29.0], [173.117599, 18.0], [180.138306, 11.0], [182.154297, 54.0], [194.154404, 123.0], [208.134003, 32.0], [212.128494, 30.0], [214.020599, 14.0], [226.144394, 494.0], [236.015305, 14.0], [242.139297, 66.0], [256.155487, 999.0], [274.165894, 34.0], [316.177002, 14.0], [416.265594, 327.0], [484.251007, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 226.0916 Da; putative annotation: N/A; putative formula: C5H14N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC01_Hilic_neg:scan:2173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340318", "EXTRACTSCAN": "18779", "SCANS": "18779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j59-0953000000-b8595a6cacafbd1aefb6"}, "peaks": [[61.987701, 54.0], [79.957802, 152.0], [113.072403, 308.0], [114.0522, 346.0], [127.061699, 77.0], [129.097198, 271.0], [151.085297, 335.0], [153.069, 253.0], [166.059402, 395.0], [166.075897, 88.0], [167.081696, 88.0], [168.112305, 177.0], [171.087296, 89.0], [183.122604, 184.0], [184.113098, 277.0], [186.116898, 46.0], [198.109207, 144.0], [198.123505, 336.0], [200.147995, 386.0], [265.166809, 999.0], [276.894104, 57.0], [283.170898, 717.0], [302.024414, 237.0], [311.209808, 782.0], [311.229187, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 348.2146 Da; putative annotation: N/A; putative formula: C17H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:12220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340319", "EXTRACTSCAN": "18780", "SCANS": "18780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2c-9722000000-85c164f6827eb63ac43a"}, "peaks": [[51.2449, 125.0], [54.4076, 178.0], [55.0793, 139.0], [55.5672, 165.0], [58.3624, 181.0], [59.012901, 620.0], [60.6506, 164.0], [64.611099, 155.0], [67.803703, 151.0], [69.880096, 192.0], [69.978699, 160.0], [70.087097, 148.0], [71.013, 854.0], [73.028801, 276.0], [78.614899, 160.0], [85.028999, 496.0], [89.024002, 381.0], [89.724098, 168.0], [92.829002, 174.0], [101.024101, 866.0], [102.352699, 151.0], [103.485901, 165.0], [112.985397, 303.0], [113.0243, 454.0], [131.034805, 372.0], [135.187103, 192.0], [152.797394, 228.0], [158.9785, 594.0], [165.128204, 513.0], [169.013901, 284.0], [179.163101, 185.0], [271.206299, 174.0], [291.196014, 999.0], [305.212097, 339.0], [319.212799, 632.0], [333.206787, 432.0], [366.888306, 204.0], [426.587402, 214.0], [451.255798, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 158.06 Da; putative annotation: N/A; putative formula: C8H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D015d0:scan:3865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340320", "EXTRACTSCAN": "18781", "SCANS": "18781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5922000000-4241582f54ef4ddd222d"}, "peaks": [[65.013, 190.0], [66.0084, 362.0], [82.8909, 163.0], [89.612396, 146.0], [90.0084, 147.0], [93.618301, 128.0], [94.940697, 145.0], [97.333298, 146.0], [106.039803, 999.0], [107.035301, 186.0], [120.055397, 240.0], [120.519501, 167.0], [131.035294, 231.0], [145.196198, 153.0], [157.051102, 261.0], [178.534698, 154.0], [195.069, 168.0], [225.635193, 165.0], [229.682999, 158.0], [249.988403, 150.0], [290.11499, 163.0], [314.116913, 262.0], [331.062103, 169.0], [348.8078, 172.0], [356.136414, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 446.377 Da; putative annotation: N/A; putative formula: C30H46N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:1729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340321", "EXTRACTSCAN": "18782", "SCANS": "18782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-6900300000-0d3c7782f4769adbb109"}, "peaks": [[44.998199, 104.0], [57.034801, 108.0], [59.014, 609.0], [69.269798, 138.0], [71.013901, 376.0], [72.993401, 96.0], [73.030098, 100.0], [75.009003, 296.0], [85.029404, 462.0], [87.008797, 200.0], [89.024498, 124.0], [95.014297, 160.0], [99.008797, 276.0], [103.004097, 79.0], [113.024597, 843.0], [114.028503, 126.0], [117.020599, 143.0], [118.628197, 72.0], [129.020294, 124.0], [144.7789, 72.0], [150.069199, 612.0], [163.076706, 999.0], [164.080597, 407.0], [165.082199, 131.0], [175.025696, 222.0], [177.0914, 67.0], [179.107407, 152.0], [215.403702, 73.0], [432.362701, 276.0], [446.378601, 524.0], [447.382294, 677.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONATE (delta mass: 14.0155 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_H12:scan:49", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340322", "EXTRACTSCAN": "18783", "SCANS": "18783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008a-9800000000-0e6c7faba4fadcdbed9d"}, "peaks": [[55.281799, 206.0], [57.033798, 241.0], [59.013, 368.0], [61.362202, 167.0], [69.033897, 163.0], [71.013298, 335.0], [71.803703, 232.0], [72.9925, 375.0], [73.028999, 213.0], [83.352798, 178.0], [85.029297, 246.0], [87.045097, 244.0], [93.785599, 202.0], [95.014099, 259.0], [107.348701, 212.0], [116.2024, 205.0], [131.034698, 999.0], [147.117493, 192.0], [161.0457, 287.0], [163.501205, 212.0], [175.025497, 287.0], [192.041794, 403.0], [195.038803, 254.0], [203.130096, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 482.2654 Da; putative annotation: N/A; putative formula: C26H30N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_RC10_01_8484:scan:398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340323", "EXTRACTSCAN": "18784", "SCANS": "18784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-1910503000-a1c9271bcbef87e5ef5a"}, "peaks": [[88.159599, 59.0], [89.0261, 230.0], [101.028099, 45.0], [103.010002, 114.0], [112.990997, 147.0], [113.024597, 222.0], [127.0476, 190.0], [129.020004, 68.0], [131.041794, 123.0], [145.050095, 104.0], [149.055695, 97.0], [157.010696, 84.0], [163.017899, 127.0], [168.092804, 114.0], [175.024796, 107.0], [193.034302, 999.0], [204.936096, 74.0], [205.062302, 89.0], [209.048599, 159.0], [213.112793, 60.0], [223.002899, 108.0], [277.097198, 64.0], [323.034912, 81.0], [323.168701, 63.0], [338.170807, 89.0], [405.127808, 35.0], [423.145386, 151.0], [435.151001, 134.0], [436.782806, 49.0], [439.319885, 890.0], [440.334106, 111.0], [462.197388, 75.0], [501.333099, 86.0], [542.954895, 77.0], [549.190674, 44.0], [585.184204, 63.0], [622.772217, 74.0], [651.060974, 34.0], [651.261475, 64.0], [652.285278, 598.0], [652.804871, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 181.0751 Da; putative annotation: N/A; putative formula: C10H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:1131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340324", "EXTRACTSCAN": "18785", "SCANS": "18785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-ff26e311fef56ac16c8c"}, "peaks": [[54.846199, 52.0], [59.012199, 69.0], [71.012199, 78.0], [89.022903, 100.0], [92.661903, 57.0], [100.039101, 95.0], [101.023003, 141.0], [107.735603, 60.0], [119.033699, 255.0], [143.809692, 52.0], [180.066101, 999.0], [185.8013, 58.0], [193.444901, 59.0], [204.752106, 57.0], [223.081802, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eugenitol (delta mass: 44.063 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S67_neg_1:scan:1446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340325", "EXTRACTSCAN": "18786", "SCANS": "18786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-1590000000-dd9f41f47c8dd7ec857c"}, "peaks": [[57.033401, 63.0], [59.012798, 36.0], [69.0336, 22.0], [71.049202, 24.0], [79.956398, 40.0], [80.915901, 38.0], [80.964302, 66.0], [83.049301, 34.0], [95.048897, 22.0], [96.959, 30.0], [97.064796, 30.0], [109.028603, 35.0], [119.049599, 24.0], [121.065002, 41.0], [133.065094, 32.0], [135.044495, 42.0], [135.080994, 45.0], [137.059799, 27.0], [147.043793, 29.0], [147.080795, 28.0], [149.059799, 27.0], [149.096497, 21.0], [151.075897, 24.0], [161.023895, 30.0], [161.060303, 130.0], [161.096802, 70.0], [163.039597, 82.0], [163.075607, 76.0], [163.112198, 41.0], [172.052795, 25.0], [175.0392, 71.0], [175.0755, 31.0], [177.018707, 32.0], [177.054596, 53.0], [177.090805, 68.0], [187.039398, 22.0], [187.075806, 79.0], [187.112396, 85.0], [189.092102, 37.0], [190.026093, 33.0], [205.050293, 999.0], [205.084198, 212.0], [205.122299, 201.0], [219.066696, 61.0], [231.068802, 22.0], [231.100601, 51.0], [249.041901, 146.0], [249.078293, 284.0], [249.113495, 288.0], [249.149704, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 970.5141 Da; putative annotation: N/A; putative formula: C55H70N8O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1149.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340326", "EXTRACTSCAN": "18787", "SCANS": "18787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvx-3900000003-62b064b36f10d8a4d71c"}, "peaks": [[83.012802, 55.0], [85.028397, 223.0], [87.007698, 44.0], [89.0233, 572.0], [95.012802, 121.0], [97.028503, 55.0], [99.007797, 29.0], [101.017502, 11.0], [101.0233, 535.0], [104.611702, 44.0], [111.008003, 11.0], [112.015602, 13.0], [113.023399, 725.0], [119.033997, 114.0], [124.015701, 15.0], [125.023399, 74.0], [127.039001, 14.0], [131.033997, 98.0], [137.023499, 32.0], [142.026306, 79.0], [143.034103, 172.0], [149.044601, 70.0], [155.034103, 19.0], [161.0448, 420.0], [167.034103, 14.0], [179.055405, 119.0], [217.072006, 17.0], [303.15741, 11.0], [305.089203, 12.0], [323.099487, 12.0], [581.385803, 72.0], [647.418518, 28.0], [761.44873, 22.0], [779.459473, 213.0], [791.460999, 62.0], [809.470581, 50.0], [899.493286, 19.0], [941.347473, 17.0], [941.512085, 999.0], [1103.565918, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:1 (delta mass: 564.5112 Da; putative annotation: N/A; putative formula: C36H68O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1128.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_C_Lip_Neg:scan:4380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340327", "EXTRACTSCAN": "18788", "SCANS": "18788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0090080000-adb266d2de4647dde299"}, "peaks": [[173.404694, 14.0], [281.246887, 956.0], [282.250092, 38.0], [299.257385, 156.0], [563.501526, 999.0], [564.504578, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:22_b1t2_Nrp:scan:1006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340328", "EXTRACTSCAN": "18789", "SCANS": "18789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-0b8338842e8d1d14a67b"}, "peaks": [[55.062099, 12.0], [55.172001, 11.0], [67.029099, 62.0], [71.715897, 13.0], [93.044899, 28.0], [107.0345, 14.0], [112.056, 12.0], [121.040001, 25.0], [133.014694, 18.0], [133.0513, 54.0], [134.071594, 37.0], [135.056107, 13.0], [136.039703, 22.0], [139.225403, 17.0], [144.056595, 14.0], [146.351395, 11.0], [147.043198, 38.0], [150.041199, 13.0], [160.051407, 37.0], [161.058701, 112.0], [162.066605, 999.0], [176.057297, 172.0], [189.029495, 28.0], [189.053696, 24.0], [204.052597, 205.0], [204.077896, 258.0], [204.111206, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 234.0535 Da; putative annotation: N/A; putative formula: C5H10N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_027:scan:1493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340329", "EXTRACTSCAN": "18790", "SCANS": "18790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-1ea8c0623a4e9f747d38"}, "peaks": [[53.522202, 288.0], [57.033699, 550.0], [59.012501, 972.0], [59.183998, 291.0], [69.033096, 346.0], [71.013802, 271.0], [72.991798, 999.0], [73.028297, 408.0], [83.049202, 543.0], [85.028397, 743.0], [87.007599, 840.0], [87.043602, 377.0], [97.028198, 363.0], [99.007301, 457.0], [99.043701, 519.0], [109.063004, 308.0], [111.0438, 425.0], [112.039597, 326.0], [113.023201, 401.0], [121.062302, 305.0], [123.044701, 375.0], [125.058899, 456.0], [133.065598, 383.0], [135.081299, 356.0], [137.059799, 485.0], [147.079407, 435.0], [178.447495, 316.0], [178.855606, 299.0], [187.112503, 408.0], [189.0896, 545.0], [189.126495, 844.0], [193.0439, 313.0], [215.106903, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 17.9682 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.897000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC14:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340330", "EXTRACTSCAN": "18791", "SCANS": "18791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0960000000-1cedc9206c75f6962ae0"}, "peaks": [[68.994102, 98.0], [79.955704, 16.0], [80.963402, 17.0], [91.907204, 18.0], [98.958397, 10.0], [112.9842, 350.0], [118.8983, 39.0], [120.8964, 12.0], [124.005997, 15.0], [142.948502, 180.0], [156.929703, 120.0], [158.938004, 22.0], [164.953003, 40.0], [172.924896, 375.0], [182.955093, 14.0], [190.877106, 15.0], [190.891403, 955.0], [191.927902, 12.0], [192.947906, 15.0], [200.904297, 14.0], [200.920303, 999.0], [200.9608, 11.0], [200.997101, 13.0], [201.9207, 50.0], [218.931702, 23.0], [236.059799, 62.0], [236.798798, 22.0], [236.897705, 148.0], [236.935699, 152.0], [237.0616, 20.0], [237.091293, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 287.0586 Da; putative annotation: N/A; putative formula: C11H17N3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_194NEG:scan:3375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340331", "EXTRACTSCAN": "18792", "SCANS": "18792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-1680900000-c86b0fe7c834899754a2"}, "peaks": [[55.496101, 71.0], [66.736702, 74.0], [72.1203, 57.0], [78.611099, 59.0], [101.775902, 58.0], [129.076797, 60.0], [130.067093, 70.0], [142.066895, 215.0], [150.080994, 59.0], [186.057007, 205.0], [196.334, 75.0], [199.103394, 68.0], [203.041107, 71.0], [224.404099, 63.0], [231.0242, 71.0], [277.360687, 72.0], [279.549408, 64.0], [287.037811, 684.0], [288.929688, 65.0], [290.265594, 73.0], [371.140198, 63.0], [375.227295, 70.0], [445.123108, 999.0], [491.129395, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 42.9805 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_B_2_NEG_C18:scan:7450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340332", "EXTRACTSCAN": "18793", "SCANS": "18793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7900000000-5b10304343d71ab1a987"}, "peaks": [[61.988201, 386.0], [65.835999, 155.0], [73.029297, 219.0], [73.9459, 320.0], [80.102501, 176.0], [82.793503, 154.0], [92.026604, 195.0], [93.034599, 327.0], [99.925797, 219.0], [101.940804, 309.0], [120.021896, 386.0], [148.040802, 378.0], [149.047806, 186.0], [161.886398, 172.0], [164.071899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 39.0098 Da; putative annotation: N/A; putative formula: C2HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "164.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_17:scan:3185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340333", "EXTRACTSCAN": "18794", "SCANS": "18794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9800000000-893c34c9668ff2636d6a"}, "peaks": [[59.692299, 237.0], [61.510201, 214.0], [65.013, 241.0], [67.028702, 302.0], [71.468002, 248.0], [71.538803, 214.0], [72.287903, 631.0], [81.044403, 259.0], [83.012398, 403.0], [97.039497, 460.0], [109.039902, 509.0], [123.055496, 274.0], [124.050102, 319.0], [125.034698, 999.0], [136.051407, 317.0], [139.049698, 478.0], [151.491898, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 90.0389 Da; putative annotation: N/A; putative formula: CH6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "630.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crt-10272018-2:scan:362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340334", "EXTRACTSCAN": "18795", "SCANS": "18795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005c-3856592000-dd879fc64eafdb0414af"}, "peaks": [[78.965302, 278.0], [86.185799, 139.0], [96.966797, 139.0], [98.125397, 139.0], [120.967796, 139.0], [134.049103, 569.0], [140.107895, 139.0], [158.922302, 278.0], [174.060593, 139.0], [174.974396, 139.0], [192.985199, 139.0], [211.007797, 139.0], [236.938507, 139.0], [272.974396, 139.0], [276.897491, 139.0], [279.305786, 139.0], [293.957611, 139.0], [294.933899, 139.0], [297.029785, 139.0], [320.918701, 139.0], [328.043915, 430.0], [329.554108, 139.0], [336.42691, 139.0], [346.054413, 278.0], [351.924805, 139.0], [406.723389, 139.0], [408.022614, 278.0], [426.02179, 430.0], [470.025299, 139.0], [510.045013, 139.0], [522.109314, 139.0], [538.322815, 139.0], [540.056885, 999.0], [547.057312, 139.0], [549.122925, 139.0], [630.052429, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 216.1506 Da; putative annotation: N/A; putative formula: C15H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:3416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340335", "EXTRACTSCAN": "18796", "SCANS": "18796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06s6-9222000000-d0d83d74b3045e328efd"}, "peaks": [[53.9534, 97.0], [57.033298, 180.0], [59.012402, 416.0], [71.012497, 459.0], [72.991699, 147.0], [76.294701, 110.0], [76.968498, 252.0], [85.028, 763.0], [87.007103, 136.0], [87.965202, 104.0], [89.022903, 142.0], [94.979103, 347.0], [95.012604, 237.0], [95.5476, 129.0], [96.3032, 110.0], [99.007698, 151.0], [101.023003, 133.0], [113.023201, 816.0], [233.153595, 999.0], [311.725586, 119.0], [327.234894, 157.0], [391.233612, 712.0], [409.189209, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 274.0462 Da; putative annotation: N/A; putative formula: C18H12O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340336", "EXTRACTSCAN": "18797", "SCANS": "18797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2i-9230100000-a415c20d8e05d8c4f538"}, "peaks": [[59.012501, 999.0], [71.012299, 686.0], [75.007202, 496.0], [77.589104, 239.0], [81.975304, 223.0], [85.028198, 823.0], [85.974998, 249.0], [87.007401, 471.0], [99.007401, 405.0], [113.022903, 935.0], [159.029007, 348.0], [247.046204, 438.0], [273.063202, 689.0], [275.092896, 812.0], [405.078308, 652.0], [451.13269, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 127.0325 Da; putative annotation: N/A; putative formula: C3H5N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_31_HILICneg:scan:10223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340337", "EXTRACTSCAN": "18798", "SCANS": "18798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-4933000000-113da6ba0100516d74cb"}, "peaks": [[52.7164, 78.0], [53.316299, 73.0], [60.179901, 81.0], [65.196404, 69.0], [65.339897, 89.0], [66.091797, 75.0], [71.014099, 319.0], [84.013603, 181.0], [85.010597, 184.0], [85.030403, 82.0], [101.024696, 120.0], [102.957199, 173.0], [113.025002, 161.0], [114.0242, 209.0], [115.021004, 135.0], [125.0233, 96.0], [126.024597, 178.0], [127.021004, 187.0], [144.0354, 222.0], [145.031601, 119.0], [156.035507, 230.0], [186.047104, 299.0], [187.042694, 166.0], [216.057297, 344.0], [217.053497, 278.0], [246.064194, 96.0], [247.061996, 118.0], [306.088715, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE (delta mass: 203.0778 Da; putative annotation: N/A; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12867_NEG:scan:604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340338", "EXTRACTSCAN": "18799", "SCANS": "18799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0691000000-40c433cb652bcadcba3e"}, "peaks": [[78.865898, 13.0], [83.013199, 23.0], [89.024002, 74.0], [94.447701, 16.0], [95.375504, 18.0], [100.040199, 197.0], [101.0243, 299.0], [112.040497, 20.0], [119.035004, 369.0], [142.0513, 153.0], [154.051697, 18.0], [168.205399, 15.0], [174.956497, 22.0], [202.072495, 331.0], [220.082703, 138.0], [262.093506, 999.0], [304.104004, 177.0], [322.115295, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 492.3897 Da; putative annotation: N/A; putative formula: C25H48N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.462000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C10_Hand_swab_Mango_170406184650:scan:4233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340339", "EXTRACTSCAN": "18800", "SCANS": "18800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1290001000-48989a076391b82354c7"}, "peaks": [[61.987499, 44.0], [80.916199, 70.0], [100.9608, 24.0], [125.097397, 100.0], [141.091797, 24.0], [181.0858, 46.0], [183.102005, 11.0], [187.097397, 99.0], [209.0784, 999.0], [225.0737, 10.0], [339.325592, 11.0], [633.469421, 10.0], [655.455627, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 462.3719 Da; putative annotation: N/A; putative formula: C30H54O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096935_n:scan:2291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340340", "EXTRACTSCAN": "18801", "SCANS": "18801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kii-8901000000-731619e2cf5fd3790ce5"}, "peaks": [[51.581699, 163.0], [59.012402, 999.0], [71.012299, 642.0], [89.023003, 871.0], [101.023003, 612.0], [107.954903, 212.0], [112.984299, 432.0], [119.033096, 348.0], [125.095901, 302.0], [147.148605, 223.0], [179.056396, 340.0], [187.097305, 300.0], [194.126907, 216.0], [321.21051, 338.0], [337.781006, 270.0], [449.626312, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:1 (delta mass: 185.0479 Da; putative annotation: N/A; putative formula: C11H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "748.552000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_D_Lip_Neg:scan:4423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340341", "EXTRACTSCAN": "18802", "SCANS": "18802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0290060000-d285a65969054c0054f4"}, "peaks": [[86.5942, 12.0], [89.952797, 11.0], [90.651299, 11.0], [96.068604, 13.0], [96.794502, 11.0], [98.5578, 11.0], [111.379402, 14.0], [122.070702, 14.0], [124.832703, 21.0], [124.837502, 17.0], [141.745499, 16.0], [173.401093, 148.0], [173.410995, 150.0], [183.024597, 22.0], [206.989807, 21.0], [278.205505, 20.0], [281.246796, 999.0], [288.323608, 24.0], [299.257202, 165.0], [315.827393, 30.0], [563.501587, 901.0], [563.551514, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 176.0344 Da; putative annotation: 2-Keto-L-gulonic acid; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340342", "EXTRACTSCAN": "18803", "SCANS": "18803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7910000000-8afdefba7598290f65d1"}, "peaks": [[55.019299, 214.0], [57.033699, 214.0], [59.009701, 999.0], [62.6506, 214.0], [69.037102, 214.0], [71.012802, 500.0], [72.992302, 214.0], [74.010399, 214.0], [85.0336, 250.0], [87.0056, 749.0], [89.022903, 250.0], [97.027802, 214.0], [98.711502, 214.0], [99.045502, 214.0], [101.021698, 749.0], [104.703201, 214.0], [105.021301, 749.0], [109.487801, 214.0], [112.675301, 214.0], [113.021599, 749.0], [125.0214, 214.0], [140.020798, 214.0], [143.031799, 214.0], [153.017593, 214.0], [161.047607, 214.0], [167.061401, 214.0], [173.048492, 214.0], [179.052597, 250.0], [185.042496, 214.0], [192.023804, 214.0], [198.110306, 214.0], [203.054398, 214.0], [295.060089, 214.0], [295.229187, 214.0], [300.053986, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 118.0256 Da; putative annotation: L-threonic acid - 30.0 eV; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_15_11:scan:10774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340343", "EXTRACTSCAN": "18804", "SCANS": "18804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029j-9760000000-a4add8e84fc5bd2ab65c"}, "peaks": [[58.379601, 45.0], [59.012001, 359.0], [62.778599, 47.0], [63.166199, 45.0], [68.588501, 112.0], [68.590103, 70.0], [71.0121, 344.0], [71.017601, 50.0], [73.027901, 192.0], [75.007103, 531.0], [79.722099, 57.0], [80.444702, 50.0], [81.6632, 53.0], [85.027901, 78.0], [86.923203, 45.0], [87.007202, 79.0], [88.120796, 52.0], [89.022797, 389.0], [94.923599, 85.0], [96.920601, 44.0], [96.958801, 72.0], [99.007401, 345.0], [99.466797, 49.0], [101.022903, 542.0], [111.523697, 44.0], [112.8395, 48.0], [113.023102, 385.0], [114.746002, 59.0], [117.017998, 754.0], [118.898697, 52.0], [136.371201, 53.0], [144.670197, 44.0], [149.894302, 44.0], [149.992798, 48.0], [156.490494, 53.0], [160.8125, 51.0], [161.044693, 286.0], [169.324905, 55.0], [207.239395, 48.0], [214.925903, 475.0], [224.188599, 50.0], [237.061295, 999.0], [260.929993, 121.0], [270.261688, 54.0], [297.081696, 551.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 418.1269 Da; putative annotation: N/A; putative formula: C24H23N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340344", "EXTRACTSCAN": "18805", "SCANS": "18805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6901000000-ed10d903bf268388658e"}, "peaks": [[53.1124, 86.0], [59.012501, 220.0], [67.702797, 176.0], [67.706703, 454.0], [68.617798, 94.0], [71.012299, 265.0], [77.373001, 96.0], [84.667702, 94.0], [89.023102, 544.0], [93.039803, 97.0], [96.999199, 176.0], [101.023102, 233.0], [113.023102, 256.0], [119.033897, 271.0], [133.845703, 95.0], [136.015305, 120.0], [142.516602, 95.0], [152.501297, 99.0], [157.381104, 107.0], [161.044601, 108.0], [179.055206, 596.0], [192.041794, 470.0], [193.049698, 999.0], [297.11319, 171.0], [327.123688, 136.0], [359.612091, 98.0], [371.113098, 103.0], [372.108185, 145.0], [399.144714, 196.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 632.3217 Da; putative annotation: N/A; putative formula: C27H50N6O7P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.383000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340345", "EXTRACTSCAN": "18806", "SCANS": "18806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-16c42bff1b4bffd9a961"}, "peaks": [[57.569801, 18.0], [58.004601, 18.0], [59.012501, 83.0], [71.012497, 158.0], [73.028099, 208.0], [81.033096, 20.0], [83.012398, 76.0], [85.516098, 18.0], [87.007599, 15.0], [89.022797, 46.0], [90.967697, 15.0], [95.012604, 33.0], [97.028397, 136.0], [101.023102, 999.0], [103.038597, 63.0], [113.022903, 38.0], [115.038696, 57.0], [119.033096, 19.0], [125.023399, 24.0], [131.034698, 15.0], [136.196198, 19.0], [143.033905, 169.0], [145.049393, 24.0], [155.776703, 17.0], [161.044601, 905.0], [163.060303, 311.0], [205.071198, 114.0], [247.058502, 29.0], [247.082199, 415.0], [265.093414, 120.0], [325.11441, 324.0], [341.431305, 18.0], [450.909698, 17.0], [795.386902, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 161.0549 Da; putative annotation: N/A; putative formula: C3H7N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_20_HILICneg:scan:11749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340346", "EXTRACTSCAN": "18807", "SCANS": "18807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-8920000000-64a85f023c118c22fd5c"}, "peaks": [[45.6376, 38.0], [54.845901, 48.0], [57.943901, 44.0], [58.030399, 45.0], [59.014, 999.0], [71.014, 252.0], [85.030197, 59.0], [89.024498, 512.0], [96.045998, 64.0], [100.041298, 67.0], [101.024597, 211.0], [105.912003, 38.0], [109.876999, 39.0], [113.024597, 168.0], [114.056801, 136.0], [115.752899, 40.0], [119.0355, 95.0], [126.055801, 268.0], [138.056305, 227.0], [143.0327, 45.0], [156.0672, 434.0], [161.0457, 50.0], [179.056702, 150.0], [185.093903, 95.0], [204.088699, 509.0], [222.099197, 72.0], [285.742706, 42.0], [360.265594, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 178.7801 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.831000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340347", "EXTRACTSCAN": "18808", "SCANS": "18808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-23720b14db283024e26e"}, "peaks": [[134.061295, 201.0], [178.0513, 999.0], [224.861496, 143.0], [240.856201, 32.0], [268.851013, 156.0], [274.880615, 13.0], [292.891998, 10.0], [312.840912, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 232.1464 Da; putative annotation: N/A; putative formula: C15H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "538.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1696_Ld1s_plus_ABX_liver_P79_20200814220211:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340348", "EXTRACTSCAN": "18809", "SCANS": "18809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pkc-7985000000-00bb13ec39088ece039d"}, "peaks": [[53.377602, 159.0], [53.533798, 176.0], [55.7043, 158.0], [58.839001, 163.0], [68.411903, 164.0], [70.588402, 269.0], [74.019699, 183.0], [85.534203, 166.0], [99.055397, 177.0], [100.154503, 167.0], [128.034393, 698.0], [141.451599, 153.0], [143.045303, 712.0], [160.006393, 209.0], [212.622406, 164.0], [237.636902, 174.0], [253.877594, 170.0], [254.079102, 330.0], [261.56601, 177.0], [268.960999, 173.0], [270.490906, 171.0], [272.088501, 438.0], [302.21759, 181.0], [306.075989, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 268.08 Da; putative annotation: N/A; putative formula: C12H17N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:4539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340349", "EXTRACTSCAN": "18810", "SCANS": "18810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-0a6c0652c25232e5c0e1"}, "peaks": [[58.005402, 119.0], [58.0056, 174.0], [58.005798, 157.0], [58.006001, 96.0], [59.012901, 130.0], [59.0131, 271.0], [59.013302, 423.0], [59.013599, 433.0], [59.013802, 282.0], [59.014, 137.0], [71.012901, 246.0], [71.013199, 564.0], [71.013496, 909.0], [71.013702, 999.0], [71.014, 683.0], [71.014297, 358.0], [71.014603, 106.0], [72.992302, 76.0], [72.992599, 144.0], [72.992897, 210.0], [72.993202, 190.0], [72.9935, 117.0], [73.029297, 75.0], [85.028801, 102.0], [85.029198, 172.0], [85.029602, 210.0], [85.029999, 155.0], [85.030296, 87.0], [87.008698, 80.0], [87.009102, 74.0], [89.023399, 142.0], [89.023804, 325.0], [89.0242, 523.0], [89.024597, 567.0], [89.025002, 385.0], [89.025398, 201.0], [101.0233, 79.0], [101.023804, 156.0], [101.0242, 231.0], [101.024696, 215.0], [101.0252, 134.0], [113.023804, 107.0], [113.024399, 144.0], [113.024902, 117.0], [113.025497, 70.0], [131.034393, 87.0], [131.035095, 106.0], [131.035797, 77.0], [149.044998, 96.0], [149.045898, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 79.9666 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SerumSRM909c:scan:1274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340350", "EXTRACTSCAN": "18811", "SCANS": "18811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2l-6910000000-dd3c2548f3f5ea066373"}, "peaks": [[59.0476, 78.0], [59.065201, 104.0], [60.001801, 94.0], [71.013603, 481.0], [72.839897, 86.0], [74.295898, 107.0], [78.9589, 97.0], [81.277397, 91.0], [85.029198, 123.0], [89.0243, 390.0], [99.0093, 96.0], [101.024399, 999.0], [111.283096, 100.0], [113.0243, 516.0], [116.885597, 103.0], [143.034698, 366.0], [145.014404, 173.0], [175.025803, 138.0], [205.0354, 275.0], [241.012405, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VIII (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_10059_neg:scan:1978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340351", "EXTRACTSCAN": "18812", "SCANS": "18812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-9235010000-f8d42c9bd9eb767b7cfc"}, "peaks": [[58.9398, 119.0], [59.013, 503.0], [71.0131, 360.0], [73.0289, 212.0], [78.445999, 152.0], [78.453003, 190.0], [78.458397, 305.0], [78.462601, 329.0], [82.514801, 125.0], [83.329697, 131.0], [85.028801, 310.0], [89.023697, 146.0], [101.024002, 294.0], [108.444504, 130.0], [134.618896, 139.0], [161.403503, 128.0], [282.755798, 153.0], [299.165588, 999.0], [310.385315, 179.0], [313.755402, 221.0], [313.812408, 762.0], [313.847198, 458.0], [550.839417, 133.0], [551.945374, 147.0], [593.254883, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 152.0072 Da; putative annotation: N/A; putative formula: C4H11P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:5824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340352", "EXTRACTSCAN": "18813", "SCANS": "18813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-7950000000-733d2d97a1b0875bc1f9"}, "peaks": [[41.998699, 333.0], [57.9991, 285.0], [59.0107, 999.0], [61.985901, 333.0], [65.036598, 285.0], [69.034798, 285.0], [71.0093, 999.0], [72.986397, 285.0], [79.0532, 285.0], [81.028397, 285.0], [83.014, 285.0], [85.026199, 666.0], [87.023102, 285.0], [89.020699, 333.0], [89.921997, 285.0], [97.031197, 285.0], [100.707703, 285.0], [101.021004, 999.0], [113.0242, 666.0], [115.029099, 333.0], [123.028702, 285.0], [124.042503, 285.0], [129.058807, 285.0], [131.029999, 666.0], [139.990906, 285.0], [141.003693, 285.0], [144.0439, 333.0], [146.056396, 285.0], [147.026093, 285.0], [150.992401, 285.0], [152.002594, 285.0], [161.030304, 285.0], [165.093307, 285.0], [169.084396, 333.0], [181.0392, 285.0], [187.052505, 285.0], [197.054794, 285.0], [202.005798, 285.0], [205.113693, 333.0], [220.932098, 285.0], [221.067902, 666.0], [223.130905, 333.0], [231.115601, 333.0], [241.139893, 333.0], [242.994095, 333.0], [259.021393, 285.0], [265.098114, 285.0], [275.115112, 285.0], [284.954803, 285.0], [285.137512, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 164.0125 Da; putative annotation: N/A; putative formula: C9N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098371_n:scan:203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340353", "EXTRACTSCAN": "18814", "SCANS": "18814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lxt-6922000000-d9279f5e376de39c965d"}, "peaks": [[50.985699, 75.0], [59.009998, 75.0], [59.012299, 999.0], [59.6632, 84.0], [64.706596, 88.0], [71.012299, 111.0], [75.007103, 232.0], [78.684998, 88.0], [85.028099, 137.0], [87.007103, 97.0], [96.958504, 273.0], [100.311996, 91.0], [113.023003, 121.0], [122.555901, 111.0], [129.017502, 152.0], [131.033707, 378.0], [147.065002, 325.0], [151.0392, 123.0], [153.017303, 546.0], [168.5345, 95.0], [169.137695, 96.0], [173.044693, 141.0], [173.081406, 127.0], [181.012405, 101.0], [181.049606, 112.0], [193.015793, 111.0], [198.991302, 688.0], [244.998398, 202.0], [245.104202, 177.0], [253.038101, 471.0], [298.708191, 102.0], [313.058594, 509.0], [313.093903, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 36.0831 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340354", "EXTRACTSCAN": "18815", "SCANS": "18815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-5940000000-303b818e83e8d49f371c"}, "peaks": [[71.014099, 507.0], [72.993401, 24.0], [73.029999, 16.0], [74.025101, 87.0], [78.959396, 28.0], [79.967102, 11.0], [82.030403, 112.0], [83.014297, 22.0], [84.957199, 12.0], [85.030098, 29.0], [87.0093, 61.0], [89.025101, 837.0], [92.0439, 11.0], [95.014702, 19.0], [96.970901, 18.0], [100.041199, 26.0], [100.078003, 11.0], [101.025497, 491.0], [102.029297, 21.0], [110.062302, 21.0], [113.025902, 214.0], [115.089104, 13.0], [116.0728, 298.0], [119.035797, 172.0], [129.019501, 15.0], [129.104797, 19.0], [131.0354, 67.0], [131.083405, 17.0], [134.673599, 12.0], [140.147598, 13.0], [143.035004, 90.0], [144.078796, 14.0], [146.045395, 141.0], [149.044907, 57.0], [154.050293, 250.0], [161.044205, 95.0], [171.148895, 412.0], [173.091095, 106.0], [177.038605, 24.0], [179.054199, 292.0], [215.031693, 469.0], [215.103806, 58.0], [215.139404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1008.2912 Da; putative annotation: N/A; putative formula: C50H48N4O19)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340355", "EXTRACTSCAN": "18816", "SCANS": "18816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-2911000000-8e50bb19e494ae019dc2"}, "peaks": [[83.012398, 36.0], [85.028099, 147.0], [87.007301, 82.0], [89.023003, 725.0], [91.797401, 15.0], [95.012497, 61.0], [97.028198, 67.0], [99.0075, 46.0], [101.023003, 655.0], [113.023102, 730.0], [119.0336, 451.0], [125.023102, 416.0], [131.033707, 125.0], [139.038696, 24.0], [141.0177, 27.0], [143.033798, 167.0], [149.044296, 49.0], [161.044403, 469.0], [167.033798, 37.0], [179.055099, 999.0], [180.058899, 15.0], [185.0448, 15.0], [203.054993, 24.0], [221.065994, 605.0], [245.066605, 18.0], [263.076813, 91.0], [281.087585, 32.0], [305.087097, 16.0], [323.097992, 79.0], [341.108612, 145.0], [365.108093, 28.0], [383.119293, 576.0], [384.124298, 28.0], [407.1185, 14.0], [425.128815, 17.0], [443.139191, 28.0], [467.138794, 15.0], [485.151306, 38.0], [503.156311, 19.0], [527.160828, 23.0], [545.171875, 390.0], [546.176086, 24.0], [647.205872, 29.0], [707.224426, 240.0], [708.222595, 18.0], [869.276978, 143.0], [870.274109, 14.0], [1031.330811, 79.0], [1032.307251, 14.0], [1151.345703, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 148.0893 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:R1_neg_2:scan:1116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340356", "EXTRACTSCAN": "18817", "SCANS": "18817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9534000000-73ac0831d69e4df14ae6"}, "peaks": [[53.570599, 259.0], [57.0336, 256.0], [59.012798, 638.0], [69.033798, 209.0], [71.012901, 304.0], [72.992203, 341.0], [73.028297, 358.0], [78.917702, 223.0], [80.915901, 322.0], [80.964302, 482.0], [85.028503, 499.0], [87.007797, 471.0], [87.044098, 315.0], [89.513702, 206.0], [96.959198, 214.0], [99.044098, 395.0], [101.024101, 264.0], [111.044601, 334.0], [113.023598, 310.0], [114.046303, 206.0], [123.044197, 361.0], [125.060097, 345.0], [127.038696, 249.0], [128.2715, 230.0], [137.022903, 238.0], [139.075699, 208.0], [165.091202, 329.0], [167.035995, 202.0], [191.107407, 354.0], [203.107803, 229.0], [220.645996, 756.0], [223.828201, 195.0], [264.321899, 205.0], [279.123688, 241.0], [294.734894, 193.0], [297.135712, 271.0], [307.911713, 211.0], [341.022614, 268.0], [341.083313, 645.0], [341.127808, 999.0], [341.1633, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 198.1414 Da; putative annotation: N/A; putative formula: C15H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_67:scan:2920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340357", "EXTRACTSCAN": "18818", "SCANS": "18818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9521000000-47dc2ce4431458aff573"}, "peaks": [[55.0186, 141.0], [57.034, 630.0], [59.013302, 999.0], [69.0345, 163.0], [71.013298, 224.0], [71.049698, 171.0], [72.992599, 207.0], [73.0289, 400.0], [79.956902, 128.0], [80.964699, 208.0], [83.049797, 318.0], [85.028999, 275.0], [87.008499, 329.0], [87.044899, 142.0], [96.9599, 255.0], [97.029297, 148.0], [97.065697, 146.0], [99.044899, 211.0], [111.044701, 271.0], [111.080704, 150.0], [113.024002, 184.0], [115.039703, 131.0], [121.065399, 173.0], [125.060501, 128.0], [126.904602, 363.0], [133.065201, 131.0], [137.060501, 128.0], [137.096802, 188.0], [139.0755, 137.0], [146.453094, 189.0], [146.475204, 257.0], [146.495193, 127.0], [151.076004, 149.0], [153.055695, 170.0], [175.113098, 174.0], [189.129196, 169.0], [191.108093, 125.0], [201.128403, 126.0], [215.143295, 236.0], [215.180801, 125.0], [231.175201, 129.0], [241.160904, 175.0], [259.137512, 145.0], [259.170502, 402.0], [285.185211, 160.0], [303.160187, 266.0], [303.196594, 241.0], [311.107788, 127.0], [347.190308, 200.0], [391.183197, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 436.2302 Da; putative annotation: N/A; putative formula: C33H28N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B1_183:scan:1336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340358", "EXTRACTSCAN": "18819", "SCANS": "18819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9600200000-924e601218beb184b405"}, "peaks": [[59.013, 999.0], [63.359798, 166.0], [69.635902, 199.0], [71.0131, 652.0], [73.028801, 327.0], [82.611504, 197.0], [83.322998, 172.0], [89.024399, 188.0], [101.024101, 658.0], [102.749603, 175.0], [105.5476, 212.0], [106.052101, 194.0], [119.034599, 287.0], [171.8255, 207.0], [195.101395, 210.0], [221.065994, 210.0], [453.233307, 661.0], [615.280273, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 147.0663 Da; putative annotation: N/A; putative formula: C9H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:3887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340359", "EXTRACTSCAN": "18820", "SCANS": "18820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3930000000-cb7f9a4780ed3c9d08f5"}, "peaks": [[59.012402, 287.0], [71.012299, 62.0], [72.991501, 442.0], [75.007301, 42.0], [78.957397, 124.0], [85.027901, 105.0], [87.043503, 33.0], [94.923103, 47.0], [96.967796, 61.0], [101.022598, 61.0], [103.002098, 122.0], [113.022797, 190.0], [114.017799, 54.0], [114.054298, 59.0], [118.064301, 45.0], [124.005699, 47.0], [127.0494, 247.0], [131.033203, 147.0], [144.079803, 55.0], [146.025803, 31.0], [147.043594, 103.0], [149.044998, 468.0], [149.057999, 32.0], [151.024399, 72.0], [153.014893, 257.0], [158.0439, 56.0], [159.047607, 34.0], [164.069702, 999.0], [175.023102, 38.0], [176.985901, 81.0], [181.895401, 40.0], [198.937897, 80.0], [206.080399, 93.0], [225.050201, 77.0], [236.090897, 50.0], [243.878799, 175.0], [248.091095, 35.0], [258.072205, 46.0], [258.180908, 42.0], [260.089813, 84.0], [261.888611, 302.0], [279.85321, 121.0], [279.899902, 51.0], [279.930695, 43.0], [283.065887, 176.0], [297.944092, 37.0], [303.844696, 76.0], [340.067902, 45.0], [340.105499, 84.0], [340.145813, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 18.005 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ120_neg_1:scan:1577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340360", "EXTRACTSCAN": "18821", "SCANS": "18821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0601-9520120000-5d51a8f415c7c4cba8f0"}, "peaks": [[57.033699, 327.0], [57.906898, 120.0], [59.012798, 463.0], [60.377399, 119.0], [71.012802, 189.0], [72.991997, 458.0], [73.028603, 217.0], [79.955902, 167.0], [80.964203, 229.0], [83.049004, 289.0], [85.028603, 218.0], [87.007797, 417.0], [87.043999, 143.0], [95.049202, 141.0], [96.9589, 780.0], [97.028702, 195.0], [97.064598, 183.0], [99.007797, 142.0], [99.0438, 145.0], [101.023499, 200.0], [101.290001, 119.0], [107.048698, 155.0], [109.064903, 109.0], [111.043999, 187.0], [113.0233, 172.0], [116.927101, 192.0], [121.064903, 166.0], [123.0811, 121.0], [125.0243, 133.0], [127.040398, 107.0], [139.076004, 155.0], [147.080597, 179.0], [149.059494, 113.0], [149.095901, 115.0], [151.0755, 226.0], [163.075195, 179.0], [173.096695, 201.0], [211.111298, 135.0], [219.213104, 799.0], [231.101105, 159.0], [239.144699, 126.0], [303.156708, 139.0], [327.197906, 148.0], [371.145111, 121.0], [459.178497, 198.0], [462.978607, 117.0], [477.146088, 350.0], [477.213287, 121.0], [503.165985, 219.0], [521.162415, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 162.0542 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096985_n:scan:148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340361", "EXTRACTSCAN": "18822", "SCANS": "18822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9800010000-62e23a9c7711961e94f5"}, "peaks": [[56.533298, 74.0], [59.012299, 201.0], [59.759701, 71.0], [71.012299, 252.0], [73.028, 142.0], [73.789101, 87.0], [74.239899, 88.0], [75.007301, 510.0], [81.366096, 86.0], [85.028, 117.0], [86.638496, 93.0], [87.007202, 92.0], [89.023102, 159.0], [96.958603, 732.0], [101.023003, 405.0], [113.023003, 194.0], [126.903702, 219.0], [129.018005, 180.0], [156.865707, 88.0], [161.044495, 212.0], [176.899796, 999.0], [177.040604, 119.0], [202.480698, 87.0], [399.328491, 90.0], [519.161072, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340362", "EXTRACTSCAN": "18823", "SCANS": "18823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2691000000-17babf65528494ca2b16"}, "peaks": [[53.9725, 29.0], [59.012798, 77.0], [66.389, 34.0], [72.007896, 103.0], [73.205399, 33.0], [74.023598, 120.0], [88.0765, 32.0], [92.049698, 56.0], [110.059898, 42.0], [111.974197, 32.0], [116.049599, 149.0], [128.070602, 386.0], [130.0867, 50.0], [131.090103, 40.0], [156.068207, 131.0], [156.2892, 38.0], [163.515106, 34.0], [165.367493, 40.0], [170.096695, 382.0], [183.091904, 60.0], [184.112, 53.0], [196.112701, 79.0], [213.139297, 259.0], [214.087402, 79.0], [218.165802, 173.0], [218.824097, 34.0], [221.107605, 80.0], [239.119293, 282.0], [257.130005, 999.0], [283.110413, 178.0], [301.11911, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-DL-phenylalanine (delta mass: 266.2405 Da; putative annotation: N/A; putative formula: C21H30O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Cal04_36hr_1_PLipid_056_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:1839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340363", "EXTRACTSCAN": "18824", "SCANS": "18824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0422900000-7aedb29a095e8bf2b500"}, "peaks": [[140.075897, 77.0], [170.101395, 67.0], [196.061493, 999.0], [265.309509, 134.0], [266.159088, 80.0], [279.208801, 50.0], [286.309601, 115.0], [287.215088, 146.0], [294.053986, 31.0], [297.957214, 58.0], [321.58371, 77.0], [347.101288, 46.0], [377.316193, 109.0], [380.291199, 146.0], [381.239014, 70.0], [383.783386, 28.0], [386.9021, 39.0], [390.977692, 90.0], [398.44931, 46.0], [401.268707, 900.0], [402.309601, 291.0], [404.275085, 65.0], [417.507111, 98.0], [418.165405, 181.0], [420.305603, 114.0], [435.007385, 49.0], [439.569305, 121.0], [443.728394, 61.0], [445.2995, 180.0], [462.407501, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 170.1346 Da; putative annotation: N/A; putative formula: C9H19N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_57_T10_NEG:scan:1504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340364", "EXTRACTSCAN": "18825", "SCANS": "18825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9600000000-67f6e28ec3690a0e9c0a"}, "peaks": [[59.0121, 137.0], [59.012501, 377.0], [59.012901, 634.0], [59.013401, 763.0], [59.013802, 554.0], [59.014198, 306.0], [71.012398, 189.0], [71.013, 327.0], [71.013603, 420.0], [71.014099, 317.0], [71.014702, 178.0], [72.992104, 209.0], [72.992699, 305.0], [72.993301, 270.0], [72.993896, 162.0], [75.007698, 139.0], [75.008301, 217.0], [75.008904, 223.0], [75.009499, 147.0], [79.955902, 144.0], [79.956596, 253.0], [79.957199, 315.0], [79.957901, 229.0], [79.958603, 125.0], [85.027702, 242.0], [85.028503, 458.0], [85.029198, 660.0], [85.029999, 584.0], [85.030701, 359.0], [85.031502, 152.0], [95.0131, 130.0], [95.013901, 156.0], [99.008202, 179.0], [99.009102, 203.0], [99.010101, 140.0], [113.021896, 339.0], [113.023003, 669.0], [113.024101, 999.0], [113.025299, 929.0], [113.026398, 580.0], [113.027603, 257.0], [187.127106, 139.0], [187.129501, 413.0], [187.131897, 706.0], [187.134399, 890.0], [187.136795, 674.0], [187.139206, 387.0], [187.141602, 125.0], [363.164093, 143.0], [363.170593, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 372.1567 Da; putative annotation: N/A; putative formula: C15H25N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B8:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340365", "EXTRACTSCAN": "18826", "SCANS": "18826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9713000000-1d08a7bbcd6167ce32c9"}, "peaks": [[57.033901, 124.0], [59.0131, 999.0], [60.402401, 127.0], [64.471497, 147.0], [71.013298, 522.0], [79.516098, 178.0], [85.029198, 214.0], [89.0243, 413.0], [101.024399, 540.0], [107.237099, 136.0], [114.578102, 144.0], [117.406898, 154.0], [138.032104, 350.0], [153.055695, 329.0], [163.715698, 158.0], [175.788696, 174.0], [180.576797, 136.0], [205.088898, 168.0], [208.074997, 207.0], [251.945007, 154.0], [320.248199, 148.0], [330.737, 135.0], [355.719208, 165.0], [389.1604, 555.0], [455.176208, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 11.8848 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.930000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220828_ACN_2:scan:2245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340366", "EXTRACTSCAN": "18827", "SCANS": "18827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9600000000-bf396c0a86311abe8622"}, "peaks": [[50.231998, 113.0], [53.754799, 154.0], [57.0467, 164.0], [59.013401, 507.0], [59.348202, 138.0], [62.507099, 148.0], [62.9137, 152.0], [71.013603, 450.0], [72.9758, 149.0], [73.029297, 625.0], [85.029503, 476.0], [89.024399, 255.0], [101.024803, 216.0], [116.943298, 186.0], [131.035797, 308.0], [132.412292, 188.0], [137.057404, 149.0], [160.891693, 353.0], [160.930099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 148.0722 Da; putative annotation: N/A; putative formula: C10H12O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC09:scan:17681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340367", "EXTRACTSCAN": "18828", "SCANS": "18828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ft-0931000000-aa100f95589072c9093a"}, "peaks": [[101.025101, 438.0], [113.024002, 567.0], [113.025597, 567.0], [113.027298, 290.0], [113.553299, 64.0], [119.034698, 606.0], [119.0364, 445.0], [119.0382, 438.0], [120.973801, 580.0], [131.0354, 470.0], [131.037201, 632.0], [131.701996, 290.0], [148.989807, 490.0], [148.991699, 999.0], [179.056793, 509.0], [193.036102, 380.0], [193.036102, 470.0], [199.058701, 142.0], [251.055496, 470.0], [267.045685, 606.0], [281.097412, 168.0], [281.166595, 445.0], [282.976105, 309.0], [295.045105, 896.0], [295.848114, 180.0], [305.061096, 490.0], [323.02771, 554.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 222.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S035:scan:5810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340368", "EXTRACTSCAN": "18829", "SCANS": "18829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-0903000000-6628933f0785fd6c4632"}, "peaks": [[119.052399, 288.0], [121.0308, 883.0], [122.032402, 73.0], [122.039902, 81.0], [135.041702, 180.0], [181.049606, 999.0], [182.053207, 67.0], [183.056305, 45.0], [192.980804, 68.0], [197.066895, 69.0], [247.040405, 38.0], [353.113892, 92.0], [359.091095, 202.0], [359.109314, 699.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 372.1205 Da; putative annotation: N/A; putative formula: C20H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098400_n:scan:978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340369", "EXTRACTSCAN": "18830", "SCANS": "18830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9713320000-2395265d6d887da45abe"}, "peaks": [[55.017601, 56.0], [57.033199, 26.0], [59.012402, 999.0], [71.012398, 628.0], [72.991699, 34.0], [73.028099, 131.0], [83.012398, 127.0], [85.028099, 218.0], [85.999496, 36.0], [87.007401, 75.0], [89.023003, 521.0], [95.012398, 59.0], [99.007401, 84.0], [101.023102, 688.0], [113.023102, 294.0], [115.038696, 70.0], [119.033699, 225.0], [123.0075, 35.0], [125.022903, 26.0], [138.031097, 379.0], [139.039001, 69.0], [143.033905, 54.0], [153.054703, 623.0], [161.044601, 25.0], [179.054901, 31.0], [187.039398, 31.0], [188.047195, 23.0], [202.062897, 135.0], [203.070801, 141.0], [221.081299, 62.0], [232.074005, 26.0], [233.081802, 197.0], [247.098297, 26.0], [250.084396, 23.0], [341.103485, 42.0], [343.119995, 30.0], [355.118805, 88.0], [356.089691, 20.0], [358.105988, 37.0], [359.114288, 108.0], [371.113708, 211.0], [373.129608, 330.0], [386.137512, 119.0], [389.12439, 102.0], [401.161285, 125.0], [404.148193, 324.0], [405.156708, 80.0], [419.172302, 795.0], [566.202271, 36.0], [581.225098, 655.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 372.2494 Da; putative annotation: N/A; putative formula: C17H36N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340370", "EXTRACTSCAN": "18831", "SCANS": "18831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9201130000-c97922761d42e30de001"}, "peaks": [[50.6478, 64.0], [57.033001, 86.0], [57.041199, 58.0], [57.194599, 60.0], [59.012501, 163.0], [67.558098, 64.0], [67.877701, 67.0], [70.229698, 73.0], [71.012398, 250.0], [72.9916, 124.0], [73.028099, 132.0], [75.007401, 215.0], [85.028, 411.0], [86.485703, 90.0], [87.0075, 129.0], [88.157402, 74.0], [91.792503, 148.0], [95.012497, 109.0], [113.023102, 361.0], [150.065903, 79.0], [158.916595, 73.0], [159.295105, 88.0], [195.675995, 82.0], [249.850403, 89.0], [371.244507, 422.0], [411.133606, 79.0], [417.140808, 98.0], [479.228485, 130.0], [547.278503, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 338.1002 Da; putative annotation: N/A; putative formula: C16H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:3175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340371", "EXTRACTSCAN": "18832", "SCANS": "18832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-7901010000-3e01acc591a0420783b2"}, "peaks": [[51.6073, 50.0], [54.956402, 65.0], [57.033199, 77.0], [59.0126, 510.0], [71.012398, 265.0], [75.007202, 73.0], [75.718803, 54.0], [85.028099, 489.0], [87.007401, 179.0], [89.023201, 97.0], [93.033302, 88.0], [95.012497, 160.0], [97.027901, 99.0], [99.007599, 190.0], [113.0233, 511.0], [115.002197, 78.0], [117.017899, 121.0], [119.933197, 68.0], [121.028099, 176.0], [136.427399, 57.0], [137.059494, 271.0], [163.039093, 436.0], [173.044601, 129.0], [175.024399, 104.0], [181.049698, 999.0], [280.866486, 70.0], [337.0914, 263.0], [337.202209, 112.0], [348.523987, 81.0], [418.800903, 83.0], [513.124512, 614.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 85.0168 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-4-422_IR02_047:scan:3912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340372", "EXTRACTSCAN": "18833", "SCANS": "18833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-8900200000-54c95b27f61bc4cf4773"}, "peaks": [[71.013298, 201.0], [72.992996, 36.0], [82.954201, 86.0], [84.008904, 999.0], [85.029503, 47.0], [85.861801, 33.0], [89.0243, 260.0], [95.013901, 49.0], [99.926498, 35.0], [100.925697, 38.0], [101.024902, 36.0], [113.024597, 543.0], [119.088203, 27.0], [135.904999, 34.0], [141.936707, 49.0], [142.937195, 34.0], [143.035706, 83.0], [143.935699, 47.0], [161.045807, 488.0], [163.802902, 33.0], [177.285797, 30.0], [179.056107, 450.0], [194.547501, 38.0], [201.028793, 38.0], [233.067596, 35.0], [305.992188, 84.0], [341.110504, 72.0], [426.03421, 340.0], [426.127411, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 152.9649 Da; putative annotation: N/A; putative formula: C2H4NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340373", "EXTRACTSCAN": "18834", "SCANS": "18834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5950000000-7a7fb32166cf3da7b041"}, "peaks": [[55.017502, 12.0], [57.0331, 10.0], [58.0047, 12.0], [59.012402, 232.0], [61.987, 122.0], [71.012398, 171.0], [72.015701, 15.0], [72.991798, 24.0], [73.028099, 19.0], [84.020599, 11.0], [85.028, 127.0], [87.007301, 46.0], [89.023102, 208.0], [90.026497, 13.0], [93.033096, 24.0], [95.012199, 12.0], [101.023102, 109.0], [102.026604, 11.0], [113.023102, 64.0], [114.026497, 13.0], [119.0336, 72.0], [127.038803, 18.0], [129.0186, 17.0], [135.065094, 80.0], [143.034103, 17.0], [149.044601, 18.0], [161.044693, 25.0], [173.044495, 11.0], [179.055496, 61.0], [191.055298, 999.0], [192.059006, 93.0], [209.066696, 60.0], [231.047501, 13.0], [259.044312, 15.0], [275.008087, 16.0], [276.033813, 398.0], [277.037811, 27.0], [297.118988, 325.0], [298.122589, 51.0], [309.082886, 30.0], [343.120392, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 322.1661 Da; putative annotation: N/A; putative formula: C15H34O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:6733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340374", "EXTRACTSCAN": "18835", "SCANS": "18835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9607020000-4f8edeb88305e2d78616"}, "peaks": [[52.1632, 75.0], [57.4258, 91.0], [59.013802, 171.0], [63.5075, 72.0], [70.8237, 64.0], [71.013702, 164.0], [72.992798, 122.0], [75.0084, 224.0], [85.029198, 196.0], [99.008698, 101.0], [101.0243, 132.0], [113.0243, 255.0], [135.503601, 87.0], [174.955704, 101.0], [175.023193, 102.0], [178.2789, 123.0], [178.2939, 114.0], [339.166992, 999.0], [515.199829, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 70.0417 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340375", "EXTRACTSCAN": "18836", "SCANS": "18836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9200000000-2586d3bfa0916dc2590a"}, "peaks": [[54.148602, 136.0], [58.2262, 116.0], [59.013802, 691.0], [60.114101, 137.0], [61.4856, 161.0], [66.161598, 157.0], [71.014, 219.0], [73.029404, 182.0], [83.3983, 184.0], [87.045197, 374.0], [89.024399, 571.0], [91.462502, 999.0], [101.0243, 215.0], [114.395798, 177.0], [117.056099, 372.0], [144.429504, 175.0], [248.975006, 177.0], [251.113098, 221.0], [357.894897, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 20.0062 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E5:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340376", "EXTRACTSCAN": "18837", "SCANS": "18837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6912000000-cb5faabef6aca2cfc84b"}, "peaks": [[58.8895, 92.0], [59.013, 532.0], [64.639198, 100.0], [64.910301, 101.0], [70.118301, 103.0], [71.013298, 358.0], [86.927101, 111.0], [89.024101, 347.0], [91.919296, 189.0], [101.024399, 434.0], [103.5877, 122.0], [113.024902, 176.0], [119.0354, 147.0], [123.045303, 173.0], [124.868301, 132.0], [153.0186, 128.0], [153.055801, 999.0], [188.875793, 125.0], [197.045593, 324.0], [208.456802, 125.0], [218.851303, 126.0], [279.203705, 110.0], [281.134399, 118.0], [307.9039, 115.0], [313.145294, 498.0], [341.089691, 205.0], [475.197815, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 310.2139 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:11633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340377", "EXTRACTSCAN": "18838", "SCANS": "18838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-9611100000-ad308249335c9ce87136"}, "peaks": [[51.108898, 146.0], [55.938499, 160.0], [56.124001, 179.0], [57.271999, 165.0], [58.6674, 177.0], [59.013199, 302.0], [65.5886, 143.0], [66.903702, 148.0], [67.635002, 188.0], [68.623398, 154.0], [69.934097, 152.0], [71.013298, 318.0], [71.052101, 151.0], [84.184799, 171.0], [84.812599, 166.0], [88.816803, 150.0], [89.024101, 999.0], [91.822197, 221.0], [91.913902, 338.0], [101.024101, 256.0], [101.717499, 175.0], [113.024597, 179.0], [119.034897, 373.0], [119.3218, 194.0], [149.684296, 171.0], [169.014496, 553.0], [179.056, 291.0], [179.763107, 183.0], [182.478104, 189.0], [198.631195, 233.0], [198.865799, 181.0], [199.878998, 214.0], [202.329605, 176.0], [209.118393, 248.0], [217.801102, 215.0], [277.752594, 178.0], [301.000793, 281.0], [350.917999, 164.0], [388.988495, 189.0], [422.498108, 196.0], [455.166992, 183.0], [484.873901, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 686.4297 Da; putative annotation: N/A; putative formula: C42H58N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:4158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340378", "EXTRACTSCAN": "18839", "SCANS": "18839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007o-5954010000-93db96e127c826fbd4ad"}, "peaks": [[62.896999, 98.0], [68.515099, 194.0], [68.516701, 104.0], [71.012398, 193.0], [85.028297, 132.0], [89.023201, 188.0], [91.829803, 97.0], [94.924004, 136.0], [101.023201, 173.0], [104.665802, 84.0], [113.0233, 181.0], [114.834198, 104.0], [132.735001, 96.0], [146.060196, 207.0], [191.055695, 999.0], [205.641998, 110.0], [236.8022, 104.0], [283.263702, 914.0], [323.162506, 508.0], [334.093689, 113.0], [354.362488, 105.0], [365.174286, 204.0], [407.182007, 125.0], [527.339783, 128.0], [573.691711, 107.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 237.9555 Da; putative annotation: N/A; putative formula: C6H2N6O-1S3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201910_SW_5872_neg:scan:3347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340379", "EXTRACTSCAN": "18840", "SCANS": "18840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9514000000-44c36a52a85accd4f9b3"}, "peaks": [[50.570702, 69.0], [59.013302, 225.0], [61.214699, 61.0], [62.299099, 69.0], [62.888901, 62.0], [69.026299, 72.0], [71.013702, 145.0], [72.112198, 69.0], [73.029198, 113.0], [78.969498, 61.0], [79.957298, 150.0], [80.964897, 238.0], [81.013802, 60.0], [81.491402, 68.0], [83.583298, 65.0], [84.087502, 76.0], [85.029198, 103.0], [87.008698, 391.0], [96.959999, 237.0], [97.029602, 81.0], [99.045097, 107.0], [101.0243, 572.0], [113.0242, 107.0], [115.039703, 87.0], [117.045197, 80.0], [132.976898, 76.0], [140.046204, 84.0], [143.035004, 428.0], [144.001801, 65.0], [159.9655, 80.0], [219.631195, 83.0], [256.553101, 77.0], [273.123688, 246.0], [298.987701, 68.0], [301.815613, 73.0], [399.110992, 311.0], [399.147888, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cumaroylspermidine (delta mass: 46.0254 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "628.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G4_RG4_01_8390:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340380", "EXTRACTSCAN": "18841", "SCANS": "18841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-0715590000-b7078cac85f1963550c9"}, "peaks": [[119.049004, 605.0], [145.031204, 300.0], [161.322495, 69.0], [218.980896, 60.0], [259.133301, 99.0], [278.1586, 62.0], [316.175812, 123.0], [339.013, 57.0], [342.147888, 480.0], [461.188995, 48.0], [462.200409, 562.0], [463.118713, 73.0], [582.258911, 999.0], [586.639221, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 46.9279 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-01-ESIneg_01_30824:scan:673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340381", "EXTRACTSCAN": "18842", "SCANS": "18842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-9411000000-a0c6dd645cdf93b10f10"}, "peaks": [[68.996597, 354.0], [71.012299, 713.0], [74.9916, 471.0], [79.957199, 326.0], [89.024902, 393.0], [89.713501, 258.0], [92.999001, 123.0], [95.953003, 578.0], [96.960297, 999.0], [97.231003, 196.0], [113.023697, 404.0], [119.036598, 415.0], [119.189003, 314.0], [132.222305, 247.0], [161.046204, 387.0], [176.037994, 354.0], [179.058197, 247.0], [256.926697, 269.0], [259.014313, 410.0], [341.107391, 264.0], [341.612091, 118.0], [345.115204, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 113.996 Da; putative annotation: N/A; putative formula: C5H6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S1_W1:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340382", "EXTRACTSCAN": "18843", "SCANS": "18843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0910000000-dc70557c884674dbac6e"}, "peaks": [[61.988899, 229.0], [123.046204, 302.0], [134.029495, 135.0], [138.060104, 137.0], [149.061798, 379.0], [150.055206, 999.0], [177.053894, 155.0], [220.048203, 86.0], [220.060699, 86.0], [282.105103, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Bromo-5-fluoro-1H-indazole (delta mass: 79.9177 Da; putative annotation: N/A; putative formula: O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.865000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092114:Chabo_unlabeled_neg_B:scan:2333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340383", "EXTRACTSCAN": "18844", "SCANS": "18844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-4090000000-bca93b3317eb3f881dc1"}, "peaks": [[78.918503, 999.0], [80.911697, 14.0], [80.916496, 312.0], [168.928406, 16.0], [184.924606, 197.0], [193.158203, 12.0], [205.121902, 12.0], [205.157196, 12.0], [210.9375, 11.0], [212.935699, 11.0], [217.084305, 20.0], [217.119904, 33.0], [221.152603, 10.0], [228.912598, 11.0], [231.135696, 18.0], [246.836807, 17.0], [248.851196, 72.0], [249.108795, 18.0], [249.145401, 53.0], [249.181503, 20.0], [261.071411, 12.0], [264.845612, 718.0], [264.876801, 54.0], [264.890594, 20.0], [292.839508, 916.0], [292.910309, 30.0], [292.9823, 89.0], [293.098114, 64.0], [293.133911, 160.0], [293.170288, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 218.2518 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:SolventBlank_2:scan:3077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340384", "EXTRACTSCAN": "18845", "SCANS": "18845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1109200000-ce882becf56a77c5eed9"}, "peaks": [[79.957397, 10.0], [80.965202, 15.0], [84.9907, 53.0], [96.960297, 25.0], [96.969803, 20.0], [183.010803, 10.0], [185.028107, 129.0], [209.985703, 84.0], [303.436401, 15.0], [325.183899, 999.0], [405.268311, 36.0], [419.246796, 26.0], [421.263092, 22.0], [445.144714, 195.0], [543.440918, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 270.2551 Da; putative annotation: N/A; putative formula: C17H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Controlos:scan:5084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340385", "EXTRACTSCAN": "18846", "SCANS": "18846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9260000000-5cbe19ad6289863487d9"}, "peaks": [[59.013199, 524.0], [71.013802, 714.0], [72.992699, 114.0], [85.029297, 726.0], [88.800003, 87.0], [89.023903, 98.0], [101.024002, 97.0], [113.0242, 651.0], [255.231796, 999.0], [266.6409, 92.0], [269.248413, 400.0], [297.241913, 180.0], [454.345093, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Tyr (delta mass: 212.153 Da; putative annotation: N/A; putative formula: C11H20N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:1233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340386", "EXTRACTSCAN": "18847", "SCANS": "18847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-ff109604aff3ca6a3649"}, "peaks": [[109.039902, 26.0], [119.051102, 12.0], [126.650703, 16.0], [127.0513, 119.0], [128.055206, 10.0], [185.058807, 25.0], [247.107895, 119.0], [291.097198, 999.0], [292.100189, 30.0], [293.097687, 32.0], [521.156311, 14.0], [521.215881, 13.0], [521.250916, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 99.069 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080950:Volunteer3_RBC_24h_NEG:scan:346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340387", "EXTRACTSCAN": "18848", "SCANS": "18848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0910000000-76d7e31bcdec538737ee"}, "peaks": [[96.081001, 59.0], [96.081703, 95.0], [96.082397, 104.0], [96.083199, 80.0], [96.0839, 39.0], [101.023903, 67.0], [101.024696, 89.0], [101.025497, 78.0], [101.026199, 42.0], [109.911697, 55.0], [109.912598, 71.0], [109.913399, 62.0], [116.069099, 130.0], [116.07, 428.0], [116.070999, 794.0], [116.071899, 992.0], [116.072899, 871.0], [116.073799, 524.0], [116.074699, 187.0], [158.076996, 68.0], [158.078506, 320.0], [158.080002, 703.0], [158.081497, 999.0], [158.082993, 992.0], [158.084595, 688.0], [158.086105, 306.0], [158.087601, 63.0], [188.087799, 128.0], [188.089798, 288.0], [188.091705, 407.0], [188.093704, 399.0], [188.095596, 273.0], [188.097595, 120.0], [197.836304, 58.0], [197.838394, 103.0], [197.8405, 120.0], [197.842606, 97.0], [197.844696, 51.0], [200.089203, 47.0], [200.0914, 69.0], [200.093506, 67.0], [200.095703, 40.0], [212.090698, 37.0], [212.093002, 44.0], [230.096695, 102.0], [230.099304, 210.0], [230.102005, 279.0], [230.104599, 256.0], [230.107193, 160.0], [230.109894, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 264.1732 Da; putative annotation: N/A; putative formula: C9H24N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B6:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340388", "EXTRACTSCAN": "18849", "SCANS": "18849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9520100000-dc031af3fc5911b0a7bf"}, "peaks": [[50.0774, 45.0], [57.034199, 64.0], [59.013599, 999.0], [67.4077, 46.0], [68.995598, 89.0], [71.013901, 273.0], [73.029297, 194.0], [79.957397, 207.0], [80.965103, 120.0], [81.034599, 93.0], [83.050201, 105.0], [85.029602, 227.0], [87.008598, 74.0], [87.044998, 117.0], [95.050003, 251.0], [96.671303, 71.0], [97.029404, 109.0], [97.065697, 62.0], [99.044899, 93.0], [99.081398, 65.0], [107.050201, 53.0], [109.065697, 245.0], [111.044899, 75.0], [112.985703, 49.0], [113.024696, 73.0], [115.068604, 41.0], [115.076103, 416.0], [116.928902, 59.0], [119.050499, 46.0], [123.044899, 56.0], [125.097099, 62.0], [127.7117, 45.0], [131.034805, 62.0], [131.401703, 59.0], [135.082596, 56.0], [139.112503, 91.0], [143.071396, 208.0], [145.050903, 60.0], [151.076401, 52.0], [153.056, 71.0], [154.028, 51.0], [157.0504, 104.0], [162.152496, 51.0], [202.991898, 70.0], [216.651505, 50.0], [263.164307, 566.0], [279.196289, 222.0], [410.410706, 48.0], [415.229492, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 208.0581 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_82:scan:1045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340389", "EXTRACTSCAN": "18850", "SCANS": "18850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvn-0657291000-af21b23a31998fd760ca"}, "peaks": [[161.042801, 363.0], [161.046799, 353.0], [161.048798, 359.0], [161.048798, 650.0], [161.048798, 999.0], [162.050598, 575.0], [179.053497, 404.0], [179.053497, 497.0], [179.053497, 555.0], [207.968002, 389.0], [207.970306, 404.0], [208.970596, 394.0], [221.069397, 683.0], [221.071793, 497.0], [263.989105, 555.0], [281.09079, 324.0], [281.09079, 379.0], [290.086395, 398.0], [341.102295, 324.0], [341.102295, 453.0], [341.108185, 385.0], [341.108185, 404.0], [341.108185, 477.0], [341.111115, 353.0], [341.111115, 610.0], [341.111115, 709.0], [341.114014, 363.0], [341.117004, 363.0], [341.117004, 438.0], [341.707092, 343.0], [383.12439, 404.0], [425.129211, 546.0], [425.139008, 334.0], [443.135986, 334.0], [444.130005, 404.0], [503.154205, 428.0], [503.161285, 650.0], [503.164886, 822.0], [504.163391, 398.0], [545.157104, 444.0], [545.157104, 650.0], [545.16449, 477.0], [545.171875, 742.0], [545.175598, 669.0], [546.092407, 343.0], [546.099915, 353.0], [588.195984, 375.0], [605.181091, 414.0], [606.166626, 375.0], [666.213074, 571.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 136.0529 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S43_neg_2:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340390", "EXTRACTSCAN": "18851", "SCANS": "18851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-8930000000-9376ea6bbbd1008c74a7"}, "peaks": [[57.033401, 415.0], [59.012798, 857.0], [67.6194, 268.0], [71.012703, 349.0], [71.049004, 308.0], [72.134804, 308.0], [72.992104, 372.0], [73.028, 373.0], [85.028297, 522.0], [87.007599, 602.0], [89.0233, 395.0], [89.897003, 261.0], [93.033401, 355.0], [93.050499, 285.0], [97.027802, 405.0], [100.289001, 263.0], [100.781601, 325.0], [101.023003, 294.0], [109.028198, 262.0], [113.023804, 338.0], [121.637199, 270.0], [123.044098, 672.0], [135.043594, 298.0], [137.023895, 499.0], [137.059906, 644.0], [139.039505, 414.0], [139.075302, 335.0], [141.055099, 460.0], [151.039703, 477.0], [167.070007, 419.0], [191.070099, 282.0], [197.6465, 284.0], [225.042694, 547.0], [232.824295, 347.0], [299.074585, 999.0], [299.112793, 810.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 (delta mass: 157.1111 Da; putative annotation: N/A; putative formula: C8H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:7675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340391", "EXTRACTSCAN": "18852", "SCANS": "18852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4790000000-7d6003cbde0d55c868a4"}, "peaks": [[94.029099, 999.0], [110.023804, 360.0], [135.043503, 599.0], [140.100601, 610.0], [140.109695, 203.0], [223.147598, 898.0], [231.125305, 261.0], [267.129913, 842.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 332.1834 Da; putative annotation: N/A; putative formula: C16H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run294:scan:2031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340392", "EXTRACTSCAN": "18853", "SCANS": "18853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-4930600000-aa22878c8aded84955ab"}, "peaks": [[71.011803, 10.0], [71.013802, 174.0], [73.029404, 56.0], [83.013802, 23.0], [85.029503, 74.0], [87.008598, 12.0], [89.021599, 14.0], [89.024399, 192.0], [95.014, 15.0], [99.008797, 18.0], [101.024498, 233.0], [112.985703, 30.0], [113.020599, 12.0], [113.024498, 137.0], [119.035103, 109.0], [119.050201, 30.0], [125.0243, 27.0], [131.035095, 38.0], [137.024704, 10.0], [143.035095, 31.0], [145.029602, 42.0], [147.910004, 20.0], [147.9198, 24.0], [147.929398, 24.0], [147.937607, 11.0], [149.0457, 15.0], [159.029999, 16.0], [161.024597, 12.0], [161.045593, 135.0], [163.040207, 36.0], [173.498993, 10.0], [179.056198, 306.0], [202.078796, 334.0], [202.095901, 16.0], [202.101196, 37.0], [211.133606, 22.0], [221.066696, 73.0], [303.180908, 16.0], [349.166199, 12.0], [465.234009, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 44.9947 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Sept_m16:scan:923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340393", "EXTRACTSCAN": "18854", "SCANS": "18854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-cef6f40f24f7e5c2b701"}, "peaks": [[69.493797, 18.0], [73.024498, 26.0], [79.953201, 10.0], [80.961601, 10.0], [118.0289, 10.0], [119.049103, 25.0], [120.044502, 41.0], [132.0448, 20.0], [134.060196, 52.0], [144.044601, 31.0], [147.031693, 132.0], [148.035004, 14.0], [160.039597, 142.0], [161.0439, 32.0], [162.055298, 999.0], [163.058807, 106.0], [188.034698, 92.0], [189.038498, 13.0], [206.045303, 177.0], [207.048599, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 544.2031 Da; putative annotation: N/A; putative formula: C23H28N8O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340394", "EXTRACTSCAN": "18855", "SCANS": "18855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-7920100000-7f07ff717225cdc324c1"}, "peaks": [[53.761299, 36.0], [55.4184, 46.0], [59.012501, 270.0], [65.416, 45.0], [66.063004, 42.0], [67.5355, 48.0], [71.012398, 337.0], [73.028, 508.0], [83.012398, 182.0], [85.550697, 45.0], [88.864304, 55.0], [88.885498, 47.0], [89.023003, 364.0], [96.958504, 152.0], [96.968102, 225.0], [97.028099, 223.0], [101.023102, 999.0], [109.822098, 64.0], [113.023102, 218.0], [115.039001, 69.0], [119.033699, 143.0], [125.023201, 121.0], [127.683899, 45.0], [131.0457, 48.0], [143.033798, 188.0], [161.044495, 785.0], [174.574203, 51.0], [179.054993, 335.0], [219.087601, 158.0], [221.066193, 411.0], [242.948502, 49.0], [263.077515, 57.0], [279.1091, 82.0], [383.120911, 161.0], [425.132294, 63.0], [441.161011, 155.0], [483.172485, 125.0], [603.213379, 152.0], [656.491516, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 216.0788 Da; putative annotation: N/A; putative formula: C13H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:3583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340395", "EXTRACTSCAN": "18856", "SCANS": "18856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-9560000000-8b07aebf1ca9e798a0f4"}, "peaks": [[56.912601, 81.0], [57.0331, 134.0], [59.012501, 560.0], [59.6334, 82.0], [59.9048, 85.0], [60.479301, 84.0], [67.838997, 85.0], [71.012398, 427.0], [72.9916, 225.0], [75.007103, 132.0], [79.955803, 212.0], [85.028, 768.0], [87.007301, 233.0], [89.023399, 107.0], [99.007301, 203.0], [113.022903, 620.0], [123.043503, 120.0], [141.227997, 123.0], [151.076294, 101.0], [153.054504, 745.0], [173.576294, 119.0], [193.034607, 129.0], [203.070602, 252.0], [218.057999, 362.0], [224.481598, 108.0], [233.012299, 459.0], [233.045197, 146.0], [233.081497, 999.0], [247.045898, 191.0], [409.113495, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 230.105 Da; putative annotation: N/A; putative formula: C13H14N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:8657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340396", "EXTRACTSCAN": "18857", "SCANS": "18857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l5-0492000000-deecb4a385e56efe9a25"}, "peaks": [[110.014801, 238.0], [125.031197, 339.0], [139.052902, 89.0], [143.862396, 61.0], [153.066803, 62.0], [156.085403, 568.0], [265.932495, 247.0], [268.110413, 661.0], [280.105103, 422.0], [280.112213, 169.0], [296.127411, 174.0], [296.144989, 999.0], [340.121796, 652.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 166.0269 Da; putative annotation: DIHYDROXYMANDELIC ACID; putative formula: C8H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:1909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340397", "EXTRACTSCAN": "18858", "SCANS": "18858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-4900000000-dc7e7be060a870b0ff98"}, "peaks": [[51.6567, 16.0], [55.9076, 22.0], [57.0331, 41.0], [59.012501, 145.0], [69.634804, 21.0], [71.012299, 105.0], [72.9916, 23.0], [75.007202, 50.0], [85.028, 252.0], [87.007301, 55.0], [89.023003, 37.0], [91.805801, 31.0], [93.033096, 88.0], [95.012299, 44.0], [99.0075, 81.0], [103.002602, 27.0], [106.291801, 21.0], [113.022903, 178.0], [114.962601, 22.0], [117.0177, 50.0], [119.722397, 24.0], [121.028099, 507.0], [139.038605, 60.0], [165.018295, 999.0], [165.054703, 74.0], [193.019699, 28.0], [341.050598, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309199 Hydroxyferulic acid (delta mass: 342.1177 Da; putative annotation: N/A; putative formula: C13H18N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_73_Top10_NEG:scan:4139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340398", "EXTRACTSCAN": "18859", "SCANS": "18859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-3739fe4adcb64a1f419b"}, "peaks": [[59.012501, 28.0], [59.012901, 47.0], [59.013401, 54.0], [59.013802, 36.0], [59.014198, 17.0], [93.032402, 14.0], [93.033302, 37.0], [93.034103, 62.0], [93.035004, 67.0], [93.035797, 43.0], [93.036697, 21.0], [119.048401, 12.0], [119.049698, 18.0], [119.050903, 19.0], [119.052101, 14.0], [121.063103, 27.0], [121.064301, 53.0], [121.065598, 77.0], [121.066902, 67.0], [121.0681, 40.0], [121.069397, 15.0], [146.137405, 12.0], [165.044403, 13.0], [165.046402, 16.0], [165.048401, 57.0], [165.0504, 221.0], [165.052399, 536.0], [165.054504, 879.0], [165.056503, 999.0], [165.058502, 698.0], [165.060501, 374.0], [165.0625, 112.0], [165.064499, 33.0], [165.066498, 21.0], [165.068497, 19.0], [165.070602, 13.0], [209.036194, 28.0], [209.039093, 107.0], [209.041901, 221.0], [209.0448, 340.0], [209.047699, 332.0], [209.050507, 211.0], [209.053406, 99.0], [209.056305, 27.0], [209.2686, 12.0], [368.067413, 12.0], [433.50119, 13.0], [433.509705, 16.0], [433.518311, 15.0], [451.633209, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 241.073 Da; putative annotation: N/A; putative formula: C8H12N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_13_HILICneg:scan:11724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340399", "EXTRACTSCAN": "18860", "SCANS": "18860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kai-9528000000-d6845264ec88256863d1"}, "peaks": [[58.173599, 102.0], [59.014301, 358.0], [66.751602, 111.0], [67.602997, 96.0], [71.014297, 109.0], [83.358803, 99.0], [89.024803, 294.0], [100.052101, 94.0], [101.025002, 127.0], [156.067902, 158.0], [173.529099, 88.0], [179.0569, 224.0], [204.089493, 358.0], [302.277008, 107.0], [384.150299, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 300.1936 Da; putative annotation: N/A; putative formula: C16H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:11430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340400", "EXTRACTSCAN": "18861", "SCANS": "18861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jb9-8914000000-6ecf16f28272a8bc8ae8"}, "peaks": [[50.922901, 48.0], [59.013, 595.0], [61.987499, 213.0], [71.013, 725.0], [73.028702, 442.0], [78.364304, 55.0], [78.958397, 192.0], [83.013298, 266.0], [85.0289, 413.0], [87.3172, 59.0], [89.024002, 138.0], [91.912697, 91.0], [91.915199, 67.0], [97.945801, 65.0], [99.008499, 173.0], [101.024101, 999.0], [107.0625, 60.0], [112.985497, 796.0], [113.024399, 297.0], [146.9384, 233.0], [150.702499, 70.0], [153.019196, 69.0], [159.029907, 131.0], [161.045197, 411.0], [171.102493, 81.0], [174.955994, 188.0], [177.310394, 80.0], [177.425003, 61.0], [190.928497, 136.0], [193.084793, 111.0], [223.637802, 57.0], [225.9991, 82.0], [233.115707, 446.0], [251.126495, 88.0], [273.14621, 79.0], [317.196686, 813.0], [318.200287, 125.0], [327.217499, 407.0], [328.220795, 71.0], [349.2005, 324.0], [371.907013, 65.0], [411.346191, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 180.0623 Da; putative annotation: N/A; putative formula: C10H14O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_14:scan:4557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340401", "EXTRACTSCAN": "18862", "SCANS": "18862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-55cf39f33a50648c33d5"}, "peaks": [[52.2411, 19.0], [64.657997, 21.0], [101.956001, 25.0], [116.355202, 21.0], [139.178207, 22.0], [161.044296, 40.0], [173.044601, 129.0], [179.034805, 87.0], [179.054794, 405.0], [191.054794, 999.0], [349.704895, 22.0], [353.085907, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 206.0415 Da; putative annotation: N/A; putative formula: C11H12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_15:scan:4214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340402", "EXTRACTSCAN": "18863", "SCANS": "18863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kds-6901000000-dc1578f403b15c337d9f"}, "peaks": [[51.616299, 119.0], [54.3848, 101.0], [59.012402, 613.0], [59.720798, 107.0], [71.012398, 226.0], [75.006897, 126.0], [89.023102, 712.0], [101.023102, 613.0], [112.983498, 120.0], [113.485199, 118.0], [119.033897, 163.0], [149.396103, 114.0], [163.829102, 104.0], [165.940796, 134.0], [179.054504, 999.0], [198.416595, 574.0], [304.207306, 138.0], [339.092987, 251.0], [343.900787, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 190.0479 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340403", "EXTRACTSCAN": "18864", "SCANS": "18864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9762000000-716d133b61ae09caabea"}, "peaks": [[55.2663, 49.0], [57.1423, 50.0], [59.012798, 650.0], [59.0159, 44.0], [61.9874, 129.0], [63.545799, 50.0], [71.012802, 353.0], [73.028397, 571.0], [74.939201, 50.0], [75.007698, 246.0], [78.958298, 157.0], [83.013, 197.0], [89.023399, 559.0], [96.008102, 593.0], [97.028099, 51.0], [101.023399, 724.0], [113.0233, 161.0], [114.055199, 214.0], [115.002899, 61.0], [116.070297, 45.0], [117.018501, 114.0], [117.055, 190.0], [125.023102, 108.0], [127.050301, 376.0], [128.034607, 58.0], [131.033905, 161.0], [143.034103, 81.0], [149.044693, 200.0], [158.924896, 109.0], [161.044495, 325.0], [170.991699, 50.0], [215.788895, 47.0], [218.872696, 51.0], [224.067307, 733.0], [224.090805, 81.0], [241.011795, 696.0], [293.087799, 999.0], [295.130707, 56.0], [312.848511, 50.0], [320.978485, 89.0], [338.990906, 254.0], [339.090515, 718.0], [339.132385, 66.0], [339.166199, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 132.0514 Da; putative annotation: N/A; putative formula: C6H13O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340404", "EXTRACTSCAN": "18865", "SCANS": "18865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-23b0a400e3d0577082a6"}, "peaks": [[55.160702, 11.0], [59.012798, 69.0], [59.9841, 10.0], [64.465599, 11.0], [71.012299, 13.0], [88.0392, 24.0], [89.023598, 34.0], [98.681503, 11.0], [113.023201, 13.0], [113.034599, 13.0], [114.054703, 14.0], [116.071098, 19.0], [130.086304, 57.0], [131.034195, 121.0], [132.263901, 11.0], [134.036301, 137.0], [149.044693, 369.0], [149.059692, 76.0], [175.039902, 51.0], [177.819794, 10.0], [178.027695, 12.0], [183.113297, 10.0], [183.150696, 11.0], [191.071594, 25.0], [193.028595, 11.0], [193.034805, 14.0], [193.050095, 999.0], [194.082001, 24.0], [219.076706, 62.0], [221.180405, 16.0], [235.060501, 12.0], [235.397705, 11.0], [265.072205, 33.0], [281.148499, 11.0], [325.126801, 18.0], [325.175598, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 60.0285 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340405", "EXTRACTSCAN": "18866", "SCANS": "18866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dr-9430000000-842e05e1c5bab403c6f6"}, "peaks": [[53.355801, 214.0], [54.858799, 226.0], [57.033699, 238.0], [59.012901, 622.0], [71.012703, 345.0], [72.992104, 591.0], [73.028603, 999.0], [75.007896, 558.0], [80.916, 362.0], [85.028397, 437.0], [87.007698, 429.0], [97.028297, 295.0], [98.593697, 218.0], [99.007401, 321.0], [99.044098, 377.0], [101.0233, 434.0], [109.028999, 299.0], [109.065399, 255.0], [111.044403, 384.0], [111.597198, 274.0], [121.064903, 271.0], [123.044403, 265.0], [125.0233, 436.0], [141.054993, 298.0], [149.060196, 243.0], [198.537399, 239.0], [205.122604, 266.0], [219.490707, 939.0], [219.517197, 678.0], [260.0672, 254.0], [547.179871, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 258.236 Da; putative annotation: N/A; putative formula: C19H30)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A4_693:scan:2489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340406", "EXTRACTSCAN": "18867", "SCANS": "18867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9544000000-9b0effa1cc7355467673"}, "peaks": [[59.013, 510.0], [62.631302, 113.0], [65.478798, 140.0], [71.0131, 426.0], [71.234703, 159.0], [89.023903, 361.0], [89.325203, 174.0], [116.803101, 154.0], [119.034798, 222.0], [130.986694, 142.0], [137.540894, 172.0], [163.992599, 140.0], [179.056702, 140.0], [179.567596, 165.0], [255.232697, 999.0], [323.096985, 234.0], [341.108612, 484.0], [391.209686, 163.0], [405.725403, 169.0], [579.333679, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 342.259 Da; putative annotation: N/A; putative formula: C22H35N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096872_n:scan:1561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340407", "EXTRACTSCAN": "18868", "SCANS": "18868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-8910020000-9d1c98fdcac8802a2a3d"}, "peaks": [[50.431801, 183.0], [52.655399, 207.0], [55.4692, 216.0], [59.012299, 999.0], [70.500397, 234.0], [71.012604, 550.0], [78.9991, 222.0], [88.038803, 224.0], [89.023201, 577.0], [100.039001, 478.0], [101.023102, 498.0], [112.984299, 769.0], [113.023003, 458.0], [119.0336, 465.0], [145.610703, 259.0], [167.0495, 278.0], [179.055298, 283.0], [206.065704, 292.0], [249.111404, 288.0], [315.62381, 262.0], [483.003113, 282.0], [515.995972, 273.0], [521.315918, 562.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 522.1371 Da; putative annotation: N/A; putative formula: C30H26N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340408", "EXTRACTSCAN": "18869", "SCANS": "18869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9301000000-38c7b5e5828be59421a4"}, "peaks": [[59.012501, 363.0], [61.987099, 685.0], [62.944, 89.0], [63.265701, 79.0], [71.012604, 413.0], [72.991997, 205.0], [86.826797, 87.0], [87.0075, 300.0], [89.0233, 593.0], [92.926804, 999.0], [94.923897, 566.0], [96.920799, 125.0], [101.023003, 474.0], [102.955498, 144.0], [110.974602, 162.0], [113.0233, 136.0], [119.946098, 237.0], [143.033997, 195.0], [179.055099, 304.0], [191.429398, 121.0], [221.067093, 170.0], [264.559204, 105.0], [341.106689, 141.0], [383.119293, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(1-Benzyl-1H-imidazol-2-yl)-1H-1,2,3,4-tetrazole (delta mass: 11.9865 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_85:scan:1752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340409", "EXTRACTSCAN": "18870", "SCANS": "18870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-0920000000-48fd200297f49d9e9eec"}, "peaks": [[150.755096, 22.0], [152.037506, 137.0], [152.049301, 84.0], [152.049301, 241.0], [152.504105, 78.0], [165.037903, 294.0], [165.044006, 142.0], [165.044006, 285.0], [165.044006, 317.0], [165.044006, 459.0], [165.044006, 591.0], [165.046097, 214.0], [165.048096, 577.0], [165.652802, 138.0], [165.896301, 165.0], [166.039505, 250.0], [166.053894, 295.0], [166.055893, 316.0], [167.081207, 176.0], [167.116104, 98.0], [180.072495, 184.0], [181.082306, 309.0], [181.548599, 240.0], [182.073395, 370.0], [182.073395, 371.0], [192.054794, 248.0], [192.848206, 191.0], [193.046799, 101.0], [193.0513, 256.0], [193.0513, 275.0], [193.0513, 619.0], [193.053497, 618.0], [193.428894, 62.0], [194.050293, 243.0], [194.052505, 143.0], [194.0569, 245.0], [194.198593, 22.0], [207.069, 371.0], [209.0811, 559.0], [209.083405, 241.0], [209.083405, 278.0], [209.083405, 999.0], [210.088501, 240.0], [237.074997, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 242.0316 Da; putative annotation: N/A; putative formula: C6H7N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD4-0803-NEG:scan:1528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340410", "EXTRACTSCAN": "18871", "SCANS": "18871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1140190000-6ea52775b754d1986b47"}, "peaks": [[78.962502, 36.0], [96.973503, 96.0], [158.928894, 148.0], [223.012299, 46.0], [241.018295, 127.0], [259.026703, 253.0], [259.042511, 115.0], [338.992615, 75.0], [403.074585, 122.0], [501.053101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONIC ACID (delta mass: 176.1209 Da; putative annotation: N/A; putative formula: C12H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S13_neg_1:scan:1181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340411", "EXTRACTSCAN": "18872", "SCANS": "18872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9702000000-d709dbdfab0572a1c4b6"}, "peaks": [[57.0336, 330.0], [59.012901, 678.0], [71.012901, 455.0], [71.049301, 164.0], [72.992203, 540.0], [73.028503, 489.0], [75.007797, 611.0], [78.917801, 372.0], [79.956299, 412.0], [80.915901, 427.0], [80.964203, 965.0], [83.049301, 215.0], [85.028503, 644.0], [87.007896, 733.0], [87.043999, 200.0], [89.023499, 169.0], [95.049301, 178.0], [96.959, 267.0], [97.028397, 234.0], [99.007698, 309.0], [99.043999, 394.0], [109.065102, 166.0], [111.044296, 338.0], [113.023201, 308.0], [113.059898, 254.0], [115.038902, 174.0], [123.044296, 244.0], [123.080803, 162.0], [125.060097, 341.0], [127.039497, 250.0], [129.0186, 575.0], [134.036194, 406.0], [137.060303, 360.0], [139.075806, 302.0], [141.054901, 268.0], [149.060196, 279.0], [151.076508, 223.0], [165.091705, 183.0], [167.071198, 202.0], [177.039902, 353.0], [177.092102, 170.0], [179.070404, 175.0], [191.070099, 190.0], [193.050995, 735.0], [195.0504, 832.0], [221.720703, 305.0], [303.151703, 170.0], [371.079193, 853.0], [371.128601, 832.0], [371.177094, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid (delta mass: 552.1084 Da; putative annotation: N/A; putative formula: C20H20N6O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_GE10_01_3049:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340412", "EXTRACTSCAN": "18873", "SCANS": "18873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0489000000-c4a6a5f1e2c5d3f34fb7"}, "peaks": [[127.002098, 341.0], [128.003693, 39.0], [128.065598, 13.0], [141.017105, 279.0], [163.035202, 54.0], [170.990402, 99.0], [201.054398, 141.0], [203.019699, 279.0], [204.014297, 47.0], [219.076706, 133.0], [229.050598, 167.0], [259.061188, 39.0], [273.039795, 579.0], [274.034607, 49.0], [274.061005, 57.0], [335.035797, 400.0], [366.348785, 46.0], [367.068207, 999.0], [367.606689, 40.0], [368.07019, 108.0], [387.140198, 26.0], [919.22522, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 798.4467 Da; putative annotation: N/A; putative formula: C48H58N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.503000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_RG2_01_3005:scan:224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340413", "EXTRACTSCAN": "18874", "SCANS": "18874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1920000007-d1ce6491fa8e9fa23f08"}, "peaks": [[71.0149, 105.0], [89.021896, 114.0], [101.025803, 176.0], [113.024101, 230.0], [119.034203, 230.0], [125.022598, 43.0], [131.035507, 50.0], [143.032501, 36.0], [144.037094, 28.0], [149.043396, 63.0], [159.021698, 36.0], [161.0439, 121.0], [177.934204, 29.0], [178.958099, 16.0], [179.054794, 402.0], [180.056793, 24.0], [191.054901, 25.0], [221.065796, 326.0], [274.247009, 23.0], [288.052002, 24.0], [305.095306, 34.0], [323.102814, 22.0], [353.091309, 21.0], [439.056702, 13.0], [459.290894, 11.0], [490.121002, 14.0], [515.28833, 27.0], [751.433472, 23.0], [752.38147, 23.0], [769.450073, 30.0], [828.191589, 16.0], [929.479797, 22.0], [930.504272, 21.0], [931.164612, 17.0], [931.492615, 999.0], [931.770386, 11.0], [932.489014, 202.0], [933.470581, 23.0], [936.987183, 25.0], [959.013428, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-hydroxy-1H-indole-3-carboxylate (delta mass: 79.958 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340414", "EXTRACTSCAN": "18875", "SCANS": "18875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0910000000-f74dfb3bc412158dace4"}, "peaks": [[79.955803, 72.0], [80.963699, 13.0], [131.036301, 13.0], [132.044098, 137.0], [144.043304, 20.0], [146.059799, 57.0], [148.038895, 10.0], [160.039398, 23.0], [161.047394, 31.0], [162.054901, 42.0], [172.039398, 15.0], [175.026505, 626.0], [190.050095, 999.0], [270.008209, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactitol; LC-tDDA; CE30 (delta mass: 101.0621 Da; putative annotation: N/A; putative formula: C8H7NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_37.154:scan:307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340415", "EXTRACTSCAN": "18876", "SCANS": "18876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-3910000000-03779fefd9e4668b9b35"}, "peaks": [[59.013599, 809.0], [66.033798, 57.0], [71.014099, 378.0], [73.028297, 97.0], [79.956596, 52.0], [80.027496, 47.0], [80.9673, 70.0], [85.028297, 67.0], [89.024696, 145.0], [91.054199, 216.0], [94.030296, 85.0], [96.9599, 136.0], [101.028198, 59.0], [108.021301, 295.0], [109.922897, 44.0], [115.060699, 75.0], [116.051003, 260.0], [117.063698, 112.0], [117.072701, 86.0], [118.065399, 999.0], [119.051399, 55.0], [119.066803, 89.0], [120.902702, 62.0], [122.930801, 49.0], [124.8741, 95.0], [128.054199, 44.0], [132.051697, 118.0], [133.014297, 130.0], [136.034302, 52.0], [137.934601, 46.0], [138.932495, 76.0], [141.070602, 126.0], [142.070206, 141.0], [144.084305, 180.0], [150.044098, 116.0], [151.025497, 772.0], [156.086395, 99.0], [158.098297, 60.0], [160.076294, 149.0], [164.037094, 50.0], [166.063599, 69.0], [166.082901, 57.0], [168.082993, 149.0], [186.091202, 182.0], [187.093002, 46.0], [210.956604, 57.0], [222.060303, 50.0], [251.049896, 165.0], [267.069611, 124.0], [267.082306, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 156.0582 Da; putative annotation: N/A; putative formula: C4H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340416", "EXTRACTSCAN": "18877", "SCANS": "18877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-7920100000-2bc0301926938c8e473b"}, "peaks": [[57.0336, 269.0], [59.012901, 580.0], [71.012802, 280.0], [72.992203, 740.0], [73.028503, 936.0], [75.007797, 328.0], [81.033699, 212.0], [83.012901, 220.0], [85.028503, 405.0], [87.007896, 478.0], [95.049301, 266.0], [97.028702, 413.0], [99.007797, 366.0], [99.043999, 340.0], [101.023499, 294.0], [109.028603, 411.0], [111.007797, 246.0], [111.044098, 326.0], [113.023399, 260.0], [113.059898, 238.0], [115.039101, 248.0], [116.927597, 347.0], [121.065102, 247.0], [123.044502, 389.0], [125.023499, 277.0], [125.060204, 212.0], [135.044601, 226.0], [137.059998, 324.0], [139.039307, 260.0], [149.059998, 302.0], [151.039703, 233.0], [151.075394, 234.0], [153.054901, 335.0], [160.840805, 204.0], [165.055405, 205.0], [167.070496, 219.0], [173.060394, 225.0], [175.076096, 218.0], [179.070999, 256.0], [187.076294, 264.0], [203.070694, 211.0], [205.087494, 251.0], [215.107605, 251.0], [217.086899, 223.0], [218.930801, 445.0], [218.957703, 323.0], [231.102203, 226.0], [257.118713, 217.0], [421.150391, 260.0], [497.171112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 228.1361 Da; putative annotation: N/A; putative formula: C12H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340417", "EXTRACTSCAN": "18878", "SCANS": "18878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0frl-2902200000-5fcac23fc8080877e6ff"}, "peaks": [[51.4347, 18.0], [56.1315, 19.0], [58.098999, 23.0], [59.012798, 129.0], [71.012802, 163.0], [73.065697, 21.0], [83.012802, 101.0], [87.007797, 232.0], [89.023399, 154.0], [94.433701, 23.0], [101.023399, 149.0], [101.0597, 954.0], [102.987396, 20.0], [113.0233, 325.0], [115.075401, 999.0], [119.033798, 83.0], [125.0233, 62.0], [129.018295, 33.0], [129.085999, 36.0], [129.091095, 278.0], [129.1866, 26.0], [131.033707, 26.0], [139.075104, 58.0], [141.018494, 39.0], [143.033905, 180.0], [143.070694, 49.0], [157.086304, 81.0], [161.044403, 159.0], [179.054993, 112.0], [217.108002, 46.0], [225.497604, 24.0], [238.315002, 25.0], [259.118713, 65.0], [305.087494, 39.0], [307.506805, 26.0], [323.097595, 406.0], [341.108002, 588.0], [361.184601, 28.0], [407.154907, 64.0], [421.171204, 54.0], [425.167206, 176.0], [434.583588, 27.0], [439.181488, 844.0], [443.074799, 21.0], [489.4953, 23.0], [523.239807, 120.0], [550.252075, 23.0], [569.245117, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Noroxymorphone (delta mass: 43.9985 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:5315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340418", "EXTRACTSCAN": "18879", "SCANS": "18879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-1091000000-c8242e4648cf0a024e8e"}, "peaks": [[55.3297, 13.0], [59.013699, 231.0], [72.591301, 15.0], [74.786499, 14.0], [75.378403, 14.0], [81.162804, 12.0], [119.049698, 19.0], [133.562897, 14.0], [141.8134, 15.0], [152.6147, 15.0], [157.854904, 14.0], [181.805801, 15.0], [189.965195, 15.0], [211.737701, 15.0], [214.095703, 70.0], [224.0793, 38.0], [225.092606, 131.0], [226.095596, 578.0], [240.110901, 42.0], [242.126907, 140.0], [268.106903, 78.0], [285.112396, 47.0], [286.116913, 999.0], [312.096497, 101.0], [330.105804, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 584.1738 Da; putative annotation: N/A; putative formula: C32H32N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "909.366000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:SSA-20200507_neg_1:scan:3028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340419", "EXTRACTSCAN": "18880", "SCANS": "18880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-a668e97f3be5eb1225c2"}, "peaks": [[80.9636, 11.0], [96.958603, 26.0], [183.0112, 21.0], [293.178314, 23.0], [323.190704, 15.0], [325.184296, 999.0], [326.18689, 55.0], [327.184509, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-O-methylhirsutanonol (delta mass: 244.1152 Da; putative annotation: N/A; putative formula: C13H16N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:11157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340420", "EXTRACTSCAN": "18881", "SCANS": "18881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-6933100000-08d38996ca75bebbfcc3"}, "peaks": [[53.5858, 74.0], [54.401501, 69.0], [59.013199, 999.0], [59.142601, 72.0], [71.013298, 267.0], [73.028801, 118.0], [82.916, 85.0], [83.049896, 590.0], [84.467003, 100.0], [89.024101, 139.0], [91.912399, 106.0], [91.914902, 179.0], [101.0242, 107.0], [102.035698, 95.0], [104.913399, 77.0], [109.029503, 216.0], [111.045303, 172.0], [112.985703, 241.0], [113.024498, 276.0], [115.076302, 88.0], [120.295898, 85.0], [121.029503, 573.0], [125.0243, 100.0], [135.0448, 130.0], [137.915604, 92.0], [141.087296, 95.0], [147.045303, 107.0], [152.083893, 125.0], [153.091904, 579.0], [163.006897, 89.0], [169.014099, 98.0], [171.318695, 91.0], [172.287292, 96.0], [173.045395, 163.0], [203.056, 121.0], [205.087006, 351.0], [205.123596, 255.0], [219.102402, 494.0], [223.134003, 114.0], [235.575806, 104.0], [263.50351, 99.0], [327.12381, 190.0], [341.138794, 893.0], [364.371887, 104.0], [367.176697, 208.0], [402.579498, 107.0], [414.138885, 106.0], [427.196686, 129.0], [494.291901, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 418.2202 Da; putative annotation: N/A; putative formula: C18H22N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:10500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340421", "EXTRACTSCAN": "18882", "SCANS": "18882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-7911010000-c71e99219450743ccf82"}, "peaks": [[52.943298, 101.0], [59.0131, 450.0], [64.734596, 88.0], [65.229401, 103.0], [71.0131, 736.0], [71.658897, 90.0], [73.028801, 165.0], [85.028999, 384.0], [86.078003, 110.0], [87.5737, 110.0], [89.024002, 479.0], [99.008499, 165.0], [99.589699, 104.0], [101.024101, 999.0], [112.985497, 870.0], [113.0242, 540.0], [119.034897, 211.0], [119.129997, 119.0], [125.023903, 202.0], [127.541199, 112.0], [135.592407, 105.0], [143.034897, 148.0], [143.291, 111.0], [161.045502, 303.0], [177.0271, 112.0], [202.765793, 114.0], [205.460098, 115.0], [237.319397, 115.0], [258.8255, 122.0], [272.040497, 122.0], [278.879303, 146.0], [281.533112, 112.0], [300.999207, 209.0], [307.699585, 131.0], [352.841888, 116.0], [353.015686, 116.0], [551.271118, 265.0], [552.27417, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 199.1211 Da; putative annotation: N/A; putative formula: C10H17NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:55:scan:2547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340422", "EXTRACTSCAN": "18883", "SCANS": "18883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0900000000-73fa16d20d4e2c52e1f0"}, "peaks": [[72.0457, 13.0], [73.0298, 40.0], [81.035202, 10.0], [82.030403, 81.0], [84.046097, 10.0], [85.030098, 12.0], [92.051498, 12.0], [94.030602, 27.0], [108.0467, 212.0], [110.062401, 11.0], [112.041702, 60.0], [112.078003, 19.0], [124.041, 13.0], [126.056702, 12.0], [135.082001, 16.0], [136.040497, 239.0], [137.097305, 331.0], [154.123199, 31.0], [155.107407, 10.0], [181.085205, 68.0], [198.0401, 36.0], [198.112198, 999.0], [199.0961, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 114.043 Da; putative annotation: N/A; putative formula: C4H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340423", "EXTRACTSCAN": "18884", "SCANS": "18884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-0950000000-a7f8641874b0acc8e6f9"}, "peaks": [[87.043602, 92.0], [91.028603, 58.0], [106.064796, 214.0], [109.039299, 330.0], [130.085907, 11.0], [132.044296, 13.0], [134.059799, 999.0], [135.018707, 15.0], [152.0457, 18.0], [156.065399, 68.0], [158.0961, 12.0], [178.0495, 16.0], [179.117996, 91.0], [204.116104, 47.0], [222.124298, 522.0], [238.108093, 110.0], [266.106812, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 508.3314 Da; putative annotation: N/A; putative formula: C32H40N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:12627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340424", "EXTRACTSCAN": "18885", "SCANS": "18885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9c-7900400000-07570951d9dd2f4aea89"}, "peaks": [[51.802101, 120.0], [51.805302, 145.0], [52.738899, 138.0], [56.050098, 124.0], [59.013199, 362.0], [61.3587, 136.0], [61.409599, 125.0], [63.803799, 121.0], [67.8088, 140.0], [71.013199, 569.0], [73.0289, 273.0], [75.760399, 127.0], [76.184303, 154.0], [85.029198, 410.0], [89.024002, 412.0], [94.159302, 162.0], [97.065697, 206.0], [101.0243, 999.0], [104.513298, 155.0], [112.985603, 357.0], [113.024399, 500.0], [116.970001, 150.0], [125.024597, 186.0], [137.771805, 166.0], [159.066299, 354.0], [161.045502, 215.0], [165.914597, 160.0], [171.686005, 139.0], [180.865906, 188.0], [182.925705, 178.0], [183.139404, 323.0], [191.259003, 164.0], [219.2509, 208.0], [288.282288, 188.0], [369.683014, 170.0], [428.12561, 175.0], [471.3461, 837.0], [472.352509, 240.0], [491.358307, 503.0], [492.361694, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 118.9188 Da; putative annotation: N/A; putative formula: H-2N3O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD82_D_Solirubrobacter_sp_URHD0082______Run212:scan:830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340425", "EXTRACTSCAN": "18886", "SCANS": "18886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9420000000-fbccd5978227b6371c32"}, "peaks": [[51.432899, 51.0], [54.9566, 52.0], [57.9743, 999.0], [59.012501, 102.0], [71.012497, 378.0], [73.028099, 159.0], [74.456902, 65.0], [85.027901, 87.0], [89.9599, 55.0], [89.969704, 57.0], [90.928902, 67.0], [92.154602, 138.0], [92.160103, 232.0], [94.978104, 69.0], [99.529198, 56.0], [101.0233, 282.0], [108.786102, 62.0], [113.023102, 100.0], [115.038696, 73.0], [116.2714, 60.0], [124.946701, 68.0], [146.606506, 59.0], [163.060394, 425.0], [168.6548, 68.0], [199.854797, 67.0], [237.994003, 513.0], [238.087906, 70.0], [282.078491, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 960.4937 Da; putative annotation: N/A; putative formula: C61H64N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1121.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340426", "EXTRACTSCAN": "18887", "SCANS": "18887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000010-cbb7fdeb89494d8e9af7"}, "peaks": [[83.012802, 57.0], [85.028503, 203.0], [87.007698, 40.0], [89.023399, 410.0], [95.012901, 89.0], [97.028603, 48.0], [99.007797, 27.0], [101.023399, 433.0], [113.023499, 641.0], [119.034103, 49.0], [124.015701, 141.0], [125.023697, 102.0], [131.034103, 94.0], [142.026703, 24.0], [143.034195, 109.0], [149.0448, 72.0], [161.044907, 999.0], [179.055695, 51.0], [217.070801, 15.0], [220.976395, 14.0], [259.081207, 14.0], [287.078186, 24.0], [323.099091, 69.0], [385.309814, 14.0], [459.349792, 24.0], [460.351105, 22.0], [511.343597, 30.0], [523.343323, 18.0], [567.365417, 13.0], [568.373474, 13.0], [577.375488, 14.0], [585.382812, 36.0], [586.384216, 42.0], [587.388184, 36.0], [703.409424, 18.0], [709.417603, 83.0], [721.422974, 31.0], [739.427002, 19.0], [749.433716, 17.0], [751.423096, 14.0], [853.460876, 88.0], [871.471375, 334.0], [899.484497, 13.0], [911.491028, 19.0], [913.484314, 67.0], [917.504211, 23.0], [959.511414, 13.0], [1015.516113, 70.0], [1033.522705, 73.0], [1075.5448, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dopamine CollisionEnergy:102040 (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:31_b1t3_wt:scan:1826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340427", "EXTRACTSCAN": "18888", "SCANS": "18888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0900000000-cb68012f23ea00fca0af"}, "peaks": [[58.8876, 15.0], [96.044502, 164.0], [114.366203, 15.0], [137.047195, 60.0], [138.044006, 22.0], [138.055206, 241.0], [150.091904, 21.0], [151.062897, 128.0], [152.070999, 999.0], [179.057907, 27.0], [194.081894, 995.0], [194.116699, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 651.545 Da; putative annotation: N/A; putative formula: C40H69N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "830.601000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096858_n:scan:2960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340428", "EXTRACTSCAN": "18889", "SCANS": "18889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-9601000000-6395dad8089d721769ae"}, "peaks": [[55.540001, 217.0], [59.012299, 765.0], [71.012199, 999.0], [89.022797, 770.0], [101.022903, 604.0], [116.927101, 496.0], [119.033699, 317.0], [150.421799, 213.0], [179.055099, 317.0], [318.210388, 288.0], [353.268799, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 25.9781 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097008_n:scan:124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340429", "EXTRACTSCAN": "18890", "SCANS": "18890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7900000000-d073d34a3244153c0c08"}, "peaks": [[55.0173, 20.0], [57.0331, 223.0], [59.012402, 560.0], [61.9869, 45.0], [68.996803, 16.0], [69.033096, 129.0], [71.012299, 149.0], [71.048698, 176.0], [72.9916, 77.0], [73.028, 50.0], [74.023201, 17.0], [75.007301, 90.0], [78.957397, 61.0], [83.012398, 236.0], [85.028, 477.0], [87.007202, 82.0], [87.043503, 58.0], [88.038696, 23.0], [92.994301, 19.0], [95.012398, 18.0], [97.028, 673.0], [98.023399, 17.0], [98.954399, 16.0], [99.007301, 314.0], [101.0037, 337.0], [101.010399, 16.0], [101.022797, 48.0], [102.987297, 127.0], [111.007301, 48.0], [113.022903, 103.0], [115.002899, 16.0], [115.019897, 27.0], [115.038597, 912.0], [116.033699, 29.0], [116.042297, 24.0], [118.9403, 33.0], [127.002403, 20.0], [129.018005, 82.0], [130.9823, 271.0], [131.0336, 44.0], [131.983704, 21.0], [140.965103, 19.0], [141.018005, 214.0], [158.8992, 26.0], [158.923798, 117.0], [159.009598, 999.0], [159.0289, 903.0], [159.044495, 26.0], [159.065399, 22.0], [159.076096, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 370.1147 Da; putative annotation: N/A; putative formula: C16H18N8O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC06:scan:1044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340430", "EXTRACTSCAN": "18891", "SCANS": "18891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-0549250000-9d598c808b99ffb96036"}, "peaks": [[101.027199, 343.0], [143.036606, 477.0], [161.044693, 984.0], [161.046799, 373.0], [161.046799, 459.0], [161.046799, 495.0], [161.046799, 620.0], [161.048798, 325.0], [179.049194, 577.0], [205.974503, 392.0], [221.067001, 644.0], [221.067001, 787.0], [281.079987, 315.0], [281.085388, 490.0], [281.090698, 522.0], [281.093414, 319.0], [282.085297, 334.0], [323.0979, 477.0], [323.106506, 540.0], [341.108093, 364.0], [341.108093, 464.0], [341.108093, 517.0], [341.110992, 361.0], [341.110992, 364.0], [341.110992, 872.0], [341.113892, 395.0], [341.113892, 404.0], [341.116913, 522.0], [341.116913, 540.0], [342.091888, 504.0], [342.118408, 334.0], [383.118011, 337.0], [383.124207, 386.0], [384.983307, 315.0], [425.129089, 361.0], [443.142609, 377.0], [443.149292, 352.0], [443.149292, 999.0], [503.164703, 558.0], [503.168304, 319.0], [503.168304, 343.0], [504.166809, 325.0], [504.17041, 328.0], [545.153198, 499.0], [545.160583, 486.0], [546.088623, 355.0], [587.186523, 751.0], [587.19812, 328.0], [588.18811, 504.0], [606.197693, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 174.1413 Da; putative annotation: N/A; putative formula: C13H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_083:scan:3639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340431", "EXTRACTSCAN": "18892", "SCANS": "18892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9631000000-18039d1dac9a8fadcf3e"}, "peaks": [[57.034199, 872.0], [59.0135, 999.0], [71.013397, 308.0], [71.049599, 272.0], [72.992996, 435.0], [73.028999, 559.0], [83.0495, 184.0], [85.029297, 363.0], [85.065399, 174.0], [87.0084, 644.0], [87.045197, 195.0], [96.959297, 261.0], [97.065498, 287.0], [99.044701, 269.0], [101.025101, 136.0], [109.065002, 294.0], [111.045799, 250.0], [111.080498, 221.0], [111.384201, 133.0], [113.023399, 207.0], [113.096497, 135.0], [123.045097, 159.0], [125.0597, 160.0], [125.096901, 196.0], [127.040703, 146.0], [127.076401, 202.0], [135.081802, 180.0], [137.096298, 219.0], [139.0755, 209.0], [139.1129, 160.0], [151.111694, 173.0], [153.091904, 306.0], [175.113907, 175.0], [177.130402, 236.0], [179.108597, 159.0], [191.145096, 209.0], [203.107498, 232.0], [203.147598, 243.0], [207.138702, 176.0], [217.161606, 349.0], [235.170105, 264.0], [261.188812, 229.0], [279.198212, 449.0], [305.201385, 158.0], [323.189514, 306.0], [367.166504, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MMV020321 (delta mass: 67.8291 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.923000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE15:scan:5020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340432", "EXTRACTSCAN": "18893", "SCANS": "18893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0119000000-521cb65f46549d6ee4d0"}, "peaks": [[112.985497, 170.0], [180.973099, 140.0], [248.960495, 290.0], [249.111404, 16.0], [316.947815, 48.0], [317.098206, 999.0], [385.085785, 846.0], [453.072205, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine diphosphate CollisionEnergy:102040 (delta mass: 119.9632 Da; putative annotation: N/A; putative formula: CN2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-06302018-3:scan:303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340433", "EXTRACTSCAN": "18894", "SCANS": "18894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-1555930000-12e8ff1c25554b75b763"}, "peaks": [[78.960503, 500.0], [116.925499, 250.0], [128.037003, 250.0], [134.049805, 250.0], [135.945908, 250.0], [158.919601, 500.0], [161.155502, 250.0], [176.945297, 250.0], [206.968399, 250.0], [211.009094, 250.0], [258.146393, 250.0], [272.969208, 250.0], [281.946808, 250.0], [286.093506, 250.0], [293.002014, 250.0], [294.950409, 250.0], [312.961792, 250.0], [314.993011, 250.0], [328.038513, 250.0], [331.787201, 250.0], [346.028015, 250.0], [348.039795, 250.0], [364.759186, 250.0], [391.757599, 250.0], [408.01709, 500.0], [426.016296, 999.0], [429.125092, 250.0], [430.008698, 250.0], [433.528687, 250.0], [444.722412, 250.0], [447.991211, 500.0], [448.361786, 250.0], [453.854706, 250.0], [510.865509, 250.0], [545.758179, 250.0], [545.982422, 749.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 496.2293 Da; putative annotation: N/A; putative formula: C30H40S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098407_n:scan:822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340434", "EXTRACTSCAN": "18895", "SCANS": "18895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9640010000-08d4cac3964e27086979"}, "peaks": [[50.389702, 117.0], [54.936798, 126.0], [58.529701, 133.0], [59.012199, 525.0], [63.837299, 121.0], [68.550102, 134.0], [69.032799, 139.0], [71.012199, 512.0], [73.027702, 190.0], [75.920197, 143.0], [80.0466, 152.0], [89.022903, 761.0], [99.007301, 263.0], [101.023003, 190.0], [121.0644, 140.0], [125.023102, 420.0], [141.090698, 550.0], [149.044403, 216.0], [155.033798, 320.0], [185.081207, 727.0], [233.066498, 312.0], [246.781799, 173.0], [293.088196, 999.0], [525.154175, 193.0], [551.751526, 177.0], [568.663818, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 312.23 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:5296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340435", "EXTRACTSCAN": "18896", "SCANS": "18896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-8213900000-f4cbad0a8541b5e81b96"}, "peaks": [[50.730202, 16.0], [57.0331, 27.0], [59.012501, 24.0], [67.524803, 15.0], [69.714203, 85.0], [71.012299, 81.0], [74.023201, 64.0], [81.033798, 17.0], [87.007301, 57.0], [89.023102, 554.0], [96.780998, 28.0], [99.080101, 30.0], [127.111198, 51.0], [139.110992, 46.0], [155.165894, 19.0], [157.121399, 80.0], [171.101105, 74.0], [172.917099, 15.0], [176.454193, 20.0], [201.111893, 20.0], [229.142899, 39.0], [231.781799, 17.0], [285.186493, 34.0], [293.212585, 20.0], [311.22229, 64.0], [329.233307, 193.0], [332.407501, 19.0], [371.260406, 49.0], [383.246613, 96.0], [401.157196, 46.0], [401.196411, 45.0], [401.252991, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 54.0104 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E12_NEG:scan:1298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340436", "EXTRACTSCAN": "18897", "SCANS": "18897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9470000000-dc26540ce8e134e1b233"}, "peaks": [[59.012501, 500.0], [65.067497, 28.0], [71.012398, 226.0], [71.276604, 59.0], [78.957603, 33.0], [84.817703, 28.0], [85.028198, 182.0], [89.023102, 100.0], [99.008202, 27.0], [101.023003, 82.0], [103.038696, 181.0], [103.5737, 30.0], [104.195297, 29.0], [109.027702, 69.0], [113.022598, 38.0], [119.033096, 36.0], [121.802803, 29.0], [125.819199, 30.0], [135.358597, 27.0], [138.995407, 27.0], [265.092804, 999.0], [265.121704, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 88.0883 Da; putative annotation: N/A; putative formula: CH8N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:198_p3_24h_VM_UR_Claudia_r1_DDA_NEG:scan:635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340437", "EXTRACTSCAN": "18898", "SCANS": "18898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3690000000-882b4fe128776b567258"}, "peaks": [[68.953003, 11.0], [71.013901, 11.0], [83.014, 12.0], [85.029602, 319.0], [95.014, 120.0], [97.029602, 13.0], [99.008904, 26.0], [112.016502, 16.0], [113.024498, 426.0], [115.003899, 10.0], [129.019394, 243.0], [129.092102, 16.0], [145.061798, 26.0], [157.014099, 280.0], [175.024597, 29.0], [187.097107, 20.0], [201.113007, 170.0], [203.092194, 115.0], [245.102798, 999.0], [263.11319, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 727.7509 Da; putative annotation: N/A; putative formula: C46H93N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "906.807000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1876:ESTD_10000_LILY_fiaDIA_posneg_1:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340438", "EXTRACTSCAN": "18899", "SCANS": "18899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-5930010000-264ef14e50792318adca"}, "peaks": [[63.978199, 144.0], [64.637001, 158.0], [65.360497, 167.0], [66.911301, 146.0], [71.013802, 385.0], [73.695602, 174.0], [89.024399, 889.0], [101.0243, 974.0], [107.530899, 167.0], [113.024498, 516.0], [119.034897, 328.0], [137.658798, 151.0], [140.261398, 160.0], [143.035095, 323.0], [161.045593, 234.0], [162.257004, 186.0], [167.882202, 179.0], [226.325104, 157.0], [255.2332, 999.0], [283.7854, 155.0], [310.769714, 174.0], [535.063782, 194.0], [536.502319, 298.0], [873.67981, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 37.9749 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_73NEG:scan:495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340439", "EXTRACTSCAN": "18900", "SCANS": "18900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-4639000000-60a75102cf297ec78d36"}, "peaks": [[53.743401, 68.0], [71.013901, 143.0], [75.825996, 84.0], [83.335602, 77.0], [89.024498, 241.0], [92.928299, 141.0], [94.9254, 97.0], [96.685501, 84.0], [101.024597, 305.0], [112.153801, 87.0], [113.024597, 252.0], [156.950302, 99.0], [161.046295, 249.0], [179.0569, 311.0], [221.067505, 265.0], [258.972992, 113.0], [262.257996, 77.0], [264.273804, 104.0], [283.193909, 100.0], [311.211212, 83.0], [341.110596, 562.0], [343.125488, 130.0], [356.482391, 91.0], [379.0849, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 31.8342 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-1d-2_IR002__370:scan:5439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340440", "EXTRACTSCAN": "18901", "SCANS": "18901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ntm-8900000000-f247508cd7b3f9f8997a"}, "peaks": [[55.550701, 65.0], [59.0121, 900.0], [59.148701, 58.0], [69.0326, 78.0], [71.012001, 383.0], [72.736099, 64.0], [72.991402, 151.0], [73.027702, 367.0], [83.012299, 87.0], [85.027603, 475.0], [87.006798, 498.0], [95.011902, 93.0], [97.027496, 163.0], [98.639297, 79.0], [99.007103, 172.0], [99.965797, 64.0], [101.022697, 566.0], [113.022797, 274.0], [115.905403, 82.0], [118.807999, 65.0], [125.0224, 104.0], [141.017899, 85.0], [148.889297, 999.0], [161.043793, 734.0], [168.347702, 70.0], [192.878693, 172.0], [193.070496, 579.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 478.3669 Da; putative annotation: N/A; putative formula: C30H54S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098379_n:scan:2228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340441", "EXTRACTSCAN": "18902", "SCANS": "18902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9600001000-e7e24aaa76bb45d1cd13"}, "peaks": [[55.186901, 335.0], [59.012299, 999.0], [59.9841, 359.0], [62.0779, 386.0], [65.657204, 381.0], [71.012299, 623.0], [72.9356, 364.0], [74.051399, 372.0], [75.006897, 420.0], [89.022797, 795.0], [95.4272, 368.0], [101.022499, 534.0], [102.992599, 380.0], [109.575401, 476.0], [109.588898, 380.0], [118.607399, 380.0], [121.028, 612.0], [125.096001, 504.0], [131.033905, 397.0], [344.953186, 441.0], [627.410217, 667.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 208.0483 Da; putative annotation: N/A; putative formula: C9H8N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_11:scan:1412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340442", "EXTRACTSCAN": "18903", "SCANS": "18903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9w-0103191400-7b38bc344e3109006dad"}, "peaks": [[129.727203, 341.0], [161.045593, 682.0], [179.054306, 269.0], [324.102997, 385.0], [340.960907, 228.0], [341.107605, 474.0], [341.894409, 232.0], [342.105988, 593.0], [343.197113, 170.0], [383.117889, 147.0], [383.121002, 938.0], [425.129486, 327.0], [443.137085, 644.0], [503.157104, 999.0], [503.164215, 211.0], [504.162598, 95.0], [504.169708, 440.0], [545.161072, 576.0], [545.164795, 378.0], [545.17218, 740.0], [545.175903, 539.0], [545.732483, 256.0], [546.174316, 699.0], [587.176697, 488.0], [587.176697, 603.0], [587.180603, 389.0], [587.180603, 426.0], [587.180603, 498.0], [587.192078, 430.0], [588.185791, 266.0], [588.239807, 266.0], [589.218872, 433.0], [605.183899, 426.0], [607.868103, 201.0], [665.21051, 293.0], [666.210693, 293.0], [666.300903, 232.0], [671.910583, 113.0], [707.220276, 699.0], [707.224487, 528.0], [707.224487, 634.0], [707.228699, 593.0], [708.217773, 375.0], [708.230408, 307.0], [708.327698, 460.0], [708.395386, 355.0], [737.222107, 300.0], [740.897827, 109.0], [749.228577, 426.0], [806.135376, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 108.0215 Da; putative annotation: Pyrogallol - 40.0 eV; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:1070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340443", "EXTRACTSCAN": "18904", "SCANS": "18904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-2900000000-0516c6e60785041dd2e1"}, "peaks": [[50.444401, 26.0], [54.895802, 23.0], [58.2892, 28.0], [59.012501, 115.0], [60.102402, 22.0], [71.012398, 69.0], [72.991798, 24.0], [75.007698, 51.0], [83.430298, 30.0], [85.027901, 166.0], [89.023102, 31.0], [95.012497, 57.0], [96.959099, 40.0], [99.007301, 66.0], [113.023003, 159.0], [123.007401, 82.0], [124.015198, 38.0], [124.039497, 40.0], [125.023003, 853.0], [125.042603, 29.0], [130.664307, 24.0], [131.222595, 28.0], [138.019699, 36.0], [138.029694, 270.0], [153.786194, 25.0], [157.848907, 34.0], [168.499802, 30.0], [178.050293, 66.0], [181.019806, 48.0], [181.035904, 999.0], [301.057007, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosaminic acid (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3H:scan:4260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340444", "EXTRACTSCAN": "18905", "SCANS": "18905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-6910000000-6427d88dd1f1b8b4db38"}, "peaks": [[56.306599, 45.0], [63.022499, 51.0], [63.881901, 46.0], [70.007896, 60.0], [74.024498, 466.0], [78.048203, 45.0], [80.160896, 49.0], [82.585602, 48.0], [86.024101, 139.0], [98.024101, 215.0], [119.682602, 52.0], [128.034805, 86.0], [141.016296, 159.0], [172.022903, 58.0], [173.455902, 119.0], [183.001907, 191.0], [194.066696, 999.0], [241.981903, 56.0], [259.831787, 52.0], [276.733093, 54.0], [279.043396, 55.0], [279.232697, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 198.2288 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340445", "EXTRACTSCAN": "18906", "SCANS": "18906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4902000000-126d6fd67cd362676d35"}, "peaks": [[55.030701, 15.0], [59.013599, 134.0], [61.339901, 14.0], [63.903599, 19.0], [64.040497, 17.0], [71.013702, 147.0], [73.029297, 155.0], [79.274902, 15.0], [83.013496, 48.0], [83.601601, 19.0], [87.0084, 22.0], [89.0243, 388.0], [92.061501, 40.0], [92.066498, 18.0], [95.013802, 21.0], [97.029404, 168.0], [101.0243, 451.0], [113.024101, 103.0], [115.040001, 40.0], [119.034798, 86.0], [125.024498, 21.0], [131.034897, 25.0], [143.034897, 213.0], [153.382095, 17.0], [161.045395, 999.0], [177.189606, 20.0], [179.056107, 774.0], [179.068893, 18.0], [221.066299, 31.0], [263.077301, 49.0], [280.944214, 18.0], [293.785187, 21.0], [377.085693, 676.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 197.8266 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.883000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340446", "EXTRACTSCAN": "18907", "SCANS": "18907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3902000000-7ced1cae5d2d4deeb3f8"}, "peaks": [[57.291, 15.0], [59.013599, 88.0], [59.184502, 14.0], [61.286098, 17.0], [67.762001, 18.0], [68.559402, 16.0], [69.608002, 15.0], [71.013702, 157.0], [73.029297, 160.0], [76.8433, 16.0], [83.013603, 40.0], [88.5084, 19.0], [89.0243, 339.0], [92.063797, 17.0], [97.029503, 158.0], [101.0243, 476.0], [113.0243, 94.0], [115.039803, 76.0], [119.0345, 76.0], [125.0242, 22.0], [131.034302, 19.0], [143.034805, 252.0], [149.045395, 26.0], [151.840393, 16.0], [161.045395, 999.0], [161.059097, 37.0], [179.056, 756.0], [221.065796, 32.0], [263.076904, 23.0], [334.593201, 19.0], [377.085602, 795.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 648.3731 Da; putative annotation: N/A; putative formula: C43H53O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340447", "EXTRACTSCAN": "18908", "SCANS": "18908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9510000000-71866b110a7d891e793a"}, "peaks": [[56.8797, 20.0], [58.004501, 27.0], [59.009899, 33.0], [59.012501, 417.0], [63.752499, 22.0], [71.008698, 33.0], [71.012497, 489.0], [72.991798, 29.0], [77.200897, 23.0], [85.028, 47.0], [87.0438, 360.0], [89.023102, 999.0], [101.022903, 53.0], [101.059502, 282.0], [110.931999, 30.0], [113.023201, 152.0], [131.033997, 330.0], [149.044601, 568.0], [200.914703, 22.0], [225.185898, 327.0], [232.694595, 27.0], [264.907104, 21.0], [333.155792, 84.0], [541.337524, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 762.3844 Da; putative annotation: N/A; putative formula: C34H54N10O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.456000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340448", "EXTRACTSCAN": "18909", "SCANS": "18909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-3910000050-be37a6e68a22c1b6a4a1"}, "peaks": [[68.734001, 49.0], [71.012604, 201.0], [73.028099, 136.0], [81.536003, 17.0], [83.012398, 45.0], [84.333099, 18.0], [85.028099, 48.0], [86.099602, 17.0], [87.007698, 19.0], [89.023102, 215.0], [95.673401, 15.0], [97.028099, 59.0], [101.023102, 677.0], [103.038696, 48.0], [113.0233, 102.0], [115.038696, 36.0], [119.033699, 106.0], [127.038696, 53.0], [131.033997, 71.0], [143.033798, 188.0], [145.049606, 114.0], [149.044296, 43.0], [161.044495, 276.0], [161.057098, 25.0], [163.060104, 211.0], [179.054306, 20.0], [191.055603, 151.0], [205.071106, 177.0], [233.066193, 23.0], [247.082596, 160.0], [337.113098, 92.0], [349.461609, 17.0], [379.121002, 25.0], [512.630981, 18.0], [592.026611, 22.0], [747.395081, 60.0], [765.409485, 61.0], [867.438171, 49.0], [879.438599, 325.0], [897.450623, 999.0], [943.460876, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 277.1533 Da; putative annotation: N/A; putative formula: C13H27NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_D8:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340449", "EXTRACTSCAN": "18910", "SCANS": "18910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5953000000-884ced2e1417b2d51896"}, "peaks": [[52.084301, 121.0], [71.013298, 355.0], [73.0289, 194.0], [74.825699, 175.0], [85.029404, 163.0], [85.170502, 155.0], [101.024597, 381.0], [113.024597, 394.0], [119.885803, 133.0], [120.285004, 139.0], [130.421799, 151.0], [161.0457, 248.0], [166.251007, 164.0], [181.050797, 187.0], [195.067001, 229.0], [227.403793, 166.0], [263.149689, 999.0], [395.192108, 834.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 228.116 Da; putative annotation: N/A; putative formula: C8H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340450", "EXTRACTSCAN": "18911", "SCANS": "18911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xs-7900000000-a1f3c0159012a92dd6f7"}, "peaks": [[57.033699, 291.0], [59.012901, 731.0], [71.012901, 320.0], [71.049698, 263.0], [72.992203, 801.0], [73.028397, 999.0], [75.007896, 532.0], [81.033699, 345.0], [83.012901, 341.0], [85.028603, 345.0], [87.007896, 690.0], [87.044502, 266.0], [89.023598, 225.0], [95.049202, 230.0], [97.028503, 483.0], [99.007896, 576.0], [99.044403, 303.0], [101.023598, 458.0], [107.049202, 254.0], [109.028702, 312.0], [109.065002, 242.0], [111.007896, 249.0], [111.044502, 453.0], [113.023598, 302.0], [115.039703, 281.0], [116.927696, 592.0], [121.064796, 239.0], [123.044502, 311.0], [125.023499, 328.0], [125.060303, 265.0], [127.039497, 270.0], [137.060303, 417.0], [139.039398, 393.0], [141.054901, 280.0], [149.059799, 236.0], [151.075195, 421.0], [153.054993, 311.0], [157.050293, 213.0], [160.841705, 447.0], [161.061203, 206.0], [162.839096, 442.0], [163.039795, 225.0], [165.055206, 238.0], [183.064407, 211.0], [189.091095, 224.0], [191.069397, 235.0], [215.071304, 249.0], [225.917099, 408.0], [227.109894, 239.0], [569.21991, 687.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 340.1048 Da; putative annotation: N/A; putative formula: C12H17N6O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:5372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340451", "EXTRACTSCAN": "18912", "SCANS": "18912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-1902011000-6d84364c2287d250cbff"}, "peaks": [[73.027199, 125.0], [81.037102, 107.0], [87.009697, 125.0], [87.997002, 107.0], [97.027901, 250.0], [101.020401, 250.0], [107.032898, 107.0], [113.018799, 107.0], [119.028, 125.0], [131.030396, 125.0], [133.014893, 107.0], [141.020493, 125.0], [143.030304, 250.0], [147.022705, 107.0], [149.042099, 125.0], [159.026398, 624.0], [161.046097, 999.0], [162.083893, 107.0], [168.977997, 107.0], [177.044495, 250.0], [178.904297, 107.0], [179.054703, 624.0], [189.038605, 107.0], [218.990005, 107.0], [261.053986, 107.0], [303.06839, 107.0], [309.07251, 107.0], [314.068512, 107.0], [321.048187, 125.0], [323.118896, 107.0], [333.061615, 125.0], [339.090302, 375.0], [339.206787, 107.0], [341.111908, 125.0], [342.101501, 107.0], [431.968994, 107.0], [483.045197, 107.0], [497.025909, 107.0], [501.053802, 107.0], [521.132629, 107.0], [524.995972, 107.0], [574.964417, 125.0], [590.0, 107.0], [596.970703, 107.0], [603.081116, 107.0], [632.22229, 107.0], [656.144775, 107.0], [670.980103, 107.0], [680.947815, 107.0], [681.116516, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of sucrose CollisionEnergy:102040 (delta mass: 180.0356 Da; putative annotation: N/A; putative formula: C8H8N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340452", "EXTRACTSCAN": "18913", "SCANS": "18913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009j-2921000000-e8fb18f3d105bb15ec11"}, "peaks": [[59.012501, 172.0], [71.012497, 99.0], [72.991699, 514.0], [89.023102, 168.0], [101.023102, 78.0], [108.020103, 49.0], [109.028099, 133.0], [113.022903, 65.0], [119.0336, 30.0], [121.028397, 27.0], [123.0439, 202.0], [133.028198, 46.0], [134.036102, 40.0], [135.0439, 999.0], [136.0466, 26.0], [137.023193, 34.0], [145.028107, 73.0], [149.022903, 28.0], [152.010605, 96.0], [161.023193, 212.0], [161.035797, 24.0], [167.033905, 144.0], [172.052002, 26.0], [173.059601, 36.0], [175.039093, 50.0], [178.026398, 25.0], [179.034103, 540.0], [179.050003, 23.0], [193.049805, 51.0], [197.044601, 497.0], [217.050507, 45.0], [227.070908, 24.0], [240.042404, 31.0], [241.049698, 26.0], [253.050095, 48.0], [254.058105, 50.0], [255.065796, 169.0], [257.0448, 31.0], [267.031006, 23.0], [269.045288, 37.0], [285.113708, 63.0], [297.039886, 55.0], [297.112701, 219.0], [298.048004, 188.0], [299.055908, 44.0], [323.019409, 34.0], [323.092285, 52.0], [341.065308, 25.0], [341.102905, 257.0], [359.150696, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cellobiose (delta mass: 104.0629 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340453", "EXTRACTSCAN": "18914", "SCANS": "18914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9610200000-a750edbea31f67e69ad6"}, "peaks": [[56.060101, 227.0], [57.0336, 432.0], [59.012901, 818.0], [69.0336, 393.0], [71.013, 630.0], [72.992302, 885.0], [73.028503, 939.0], [75.007896, 762.0], [81.262001, 203.0], [83.0494, 338.0], [85.028603, 607.0], [87.007896, 770.0], [87.044098, 333.0], [89.023598, 236.0], [95.0495, 308.0], [97.028397, 422.0], [98.024101, 209.0], [99.044296, 652.0], [101.023499, 486.0], [110.548599, 235.0], [111.007698, 279.0], [111.043999, 324.0], [113.0243, 487.0], [113.059303, 273.0], [115.039001, 410.0], [121.0644, 252.0], [123.044601, 470.0], [123.080597, 337.0], [125.023499, 343.0], [125.060303, 320.0], [127.039597, 301.0], [131.035004, 261.0], [137.059998, 477.0], [139.038895, 406.0], [149.059006, 223.0], [151.039307, 274.0], [181.086502, 313.0], [219.648697, 561.0], [219.6754, 822.0], [221.080902, 227.0], [230.062302, 209.0], [303.160889, 240.0], [399.162689, 313.0], [409.151398, 353.0], [427.158203, 432.0], [445.111908, 320.0], [445.17511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 104.0495 Da; putative annotation: N/A; putative formula: C3H9N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:15_Lab_33_A45M_Neg_MS2_2_28_07_2021:scan:58", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340454", "EXTRACTSCAN": "18915", "SCANS": "18915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9100000000-c6b36bf0c42245f6a963"}, "peaks": [[52.3531, 200.0], [57.033901, 200.0], [57.034599, 200.0], [57.036201, 200.0], [59.012699, 200.0], [59.014301, 400.0], [59.0182, 200.0], [59.019798, 200.0], [59.023701, 200.0], [65.039101, 200.0], [71.0131, 200.0], [73.029099, 200.0], [79.9627, 200.0], [80.964996, 200.0], [80.965897, 200.0], [80.976898, 200.0], [81.037498, 200.0], [83.013397, 200.0], [83.016098, 200.0], [83.055199, 200.0], [85.0271, 200.0], [85.030899, 200.0], [85.0327, 200.0], [87.005997, 200.0], [87.007896, 799.0], [87.009804, 999.0], [87.010696, 999.0], [87.015503, 200.0], [87.016403, 200.0], [87.053596, 200.0], [87.365196, 200.0], [87.375603, 200.0], [92.931503, 200.0], [96.961098, 200.0], [96.965202, 200.0], [96.9702, 200.0], [96.973198, 200.0], [97.023399, 200.0], [99.047096, 200.0], [101.023003, 200.0], [103.045303, 200.0], [110.974403, 200.0], [110.9991, 200.0], [111.006699, 200.0], [111.007698, 200.0], [111.045403, 200.0], [115.065102, 200.0], [129.020706, 400.0], [281.033905, 400.0], [281.090393, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 264.1175 Da; putative annotation: N/A; putative formula: C17H17N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340455", "EXTRACTSCAN": "18916", "SCANS": "18916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0920000000-7a8406f8bd9d5d3c70c0"}, "peaks": [[59.013599, 194.0], [89.003899, 45.0], [108.044601, 75.0], [113.0355, 26.0], [119.020203, 26.0], [122.0597, 80.0], [129.056305, 109.0], [138.059692, 57.0], [139.087906, 85.0], [142.0867, 57.0], [150.055206, 777.0], [166.047897, 124.0], [168.067596, 999.0], [209.127197, 104.0], [210.135803, 244.0], [212.105103, 281.0], [313.053711, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 652.3614 Da; putative annotation: N/A; putative formula: C38H52O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340456", "EXTRACTSCAN": "18917", "SCANS": "18917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6u-9632000000-7655f13174daef2693b9"}, "peaks": [[59.012699, 552.0], [59.341702, 304.0], [61.985298, 328.0], [62.004799, 350.0], [70.159599, 366.0], [70.171402, 378.0], [70.260803, 358.0], [71.012802, 680.0], [71.459297, 367.0], [72.991997, 474.0], [73.028397, 359.0], [73.270699, 376.0], [73.339203, 380.0], [85.028198, 713.0], [95.1735, 400.0], [113.023598, 967.0], [113.567902, 343.0], [115.832001, 353.0], [116.358498, 393.0], [118.356598, 395.0], [128.009903, 379.0], [133.167007, 387.0], [154.995605, 540.0], [193.034897, 849.0], [209.900696, 999.0], [209.910202, 444.0], [257.312988, 340.0], [263.345703, 385.0], [286.44519, 360.0], [303.502502, 657.0], [307.004395, 377.0], [320.145813, 518.0], [575.20813, 405.0], [845.394775, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 80.0269 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340457", "EXTRACTSCAN": "18918", "SCANS": "18918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9200000000-03f6dd232f6d5ab8f66c"}, "peaks": [[59.012501, 622.0], [60.556499, 139.0], [67.8181, 113.0], [71.012398, 525.0], [72.9916, 139.0], [75.007301, 267.0], [85.028, 598.0], [87.007301, 217.0], [89.023003, 167.0], [97.028, 999.0], [97.092903, 146.0], [99.007401, 440.0], [103.002602, 136.0], [111.267403, 119.0], [113.023003, 441.0], [117.018097, 150.0], [123.006897, 136.0], [125.022598, 205.0], [133.212708, 122.0], [204.981995, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 265.1152 Da; putative annotation: N/A; putative formula: C14H21NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340458", "EXTRACTSCAN": "18919", "SCANS": "18919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6590000000-19d3b37c064b3151fc3a"}, "peaks": [[50.793201, 13.0], [57.006001, 14.0], [59.013599, 222.0], [71.013702, 107.0], [79.4683, 18.0], [89.0243, 364.0], [100.040298, 83.0], [101.0243, 118.0], [103.0401, 70.0], [115.621101, 16.0], [119.035004, 78.0], [127.039803, 18.0], [145.050705, 42.0], [160.459396, 19.0], [163.061096, 132.0], [196.698593, 20.0], [264.108795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 232.1244 Da; putative annotation: N/A; putative formula: C10H20N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340459", "EXTRACTSCAN": "18920", "SCANS": "18920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-4905620000-7a64f64f6013bf646bcd"}, "peaks": [[54.862598, 46.0], [59.012901, 75.0], [63.961498, 49.0], [67.682198, 43.0], [71.013, 58.0], [85.028603, 50.0], [87.008003, 167.0], [89.023499, 115.0], [92.541199, 46.0], [93.8936, 44.0], [99.125504, 45.0], [101.023499, 106.0], [113.023598, 208.0], [115.075699, 824.0], [129.091293, 111.0], [143.034302, 105.0], [157.086197, 49.0], [161.044998, 146.0], [179.056107, 83.0], [217.108002, 64.0], [245.252304, 45.0], [296.451508, 47.0], [303.511292, 230.0], [323.0979, 306.0], [341.108887, 474.0], [393.359192, 54.0], [421.173187, 82.0], [439.182312, 999.0], [483.227509, 54.0], [537.257324, 102.0], [573.232178, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 312.23 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:5792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340460", "EXTRACTSCAN": "18921", "SCANS": "18921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-9211020000-32622d4f4e48441fca2f"}, "peaks": [[51.6665, 22.0], [51.819302, 21.0], [54.489399, 23.0], [55.017399, 25.0], [56.141998, 40.0], [57.033298, 74.0], [59.012402, 331.0], [69.033302, 37.0], [71.012398, 459.0], [72.9916, 175.0], [74.385002, 26.0], [75.007202, 673.0], [75.011398, 43.0], [85.028, 648.0], [87.007301, 233.0], [89.022903, 73.0], [95.012299, 57.0], [99.007401, 139.0], [101.023201, 34.0], [104.445801, 28.0], [106.532898, 26.0], [113.023102, 502.0], [115.002296, 47.0], [116.010101, 81.0], [117.017502, 53.0], [129.018204, 39.0], [157.013199, 56.0], [161.410599, 29.0], [175.0242, 47.0], [182.308502, 26.0], [183.138596, 43.0], [211.132904, 319.0], [229.144608, 96.0], [229.627502, 31.0], [231.223999, 30.0], [293.212311, 62.0], [311.223114, 45.0], [329.233704, 328.0], [505.265991, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 40.0524 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200427_neg_1:scan:2151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340461", "EXTRACTSCAN": "18922", "SCANS": "18922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3209000000-8497b588686eaa5532c6"}, "peaks": [[78.917198, 33.0], [79.955597, 15.0], [80.9151, 13.0], [83.0485, 31.0], [85.027802, 32.0], [95.0485, 13.0], [96.958397, 462.0], [97.027802, 21.0], [109.064301, 35.0], [113.059097, 11.0], [115.038399, 25.0], [121.1007, 11.0], [123.080101, 22.0], [127.0382, 11.0], [127.074997, 11.0], [137.095398, 13.0], [145.049301, 36.0], [147.116806, 25.0], [149.095901, 17.0], [151.074707, 16.0], [153.090897, 17.0], [155.070007, 11.0], [159.116196, 12.0], [161.131699, 11.0], [167.106506, 16.0], [177.126999, 11.0], [181.085907, 12.0], [193.053101, 12.0], [193.122406, 11.0], [199.1483, 12.0], [201.075897, 28.0], [216.988602, 12.0], [217.1064, 16.0], [225.112595, 11.0], [305.175812, 14.0], [323.186798, 24.0], [327.164795, 999.0], [327.666412, 204.0], [329.233795, 14.0], [349.202515, 23.0], [367.134094, 39.0], [367.174988, 42.0], [367.213806, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 574.0867 Da; putative annotation: N/A; putative formula: C29H22N2O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200510_neg_1:scan:3103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340462", "EXTRACTSCAN": "18923", "SCANS": "18923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-58dfcf820742586e385e"}, "peaks": [[80.9636, 18.0], [183.011307, 18.0], [293.178894, 11.0], [325.184296, 999.0], [326.187103, 93.0], [327.182892, 71.0], [421.225189, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 108.0322 Da; putative annotation: N/A; putative formula: C5H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D015d-14:scan:3284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340463", "EXTRACTSCAN": "18924", "SCANS": "18924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05nf-2940000000-79b73f7ef6151dcfe701"}, "peaks": [[65.013199, 496.0], [66.0084, 357.0], [66.393997, 96.0], [81.044502, 131.0], [82.039703, 347.0], [90.008598, 180.0], [92.0242, 215.0], [106.039803, 999.0], [107.0354, 193.0], [120.055901, 183.0], [121.050903, 164.0], [130.039902, 236.0], [131.035507, 146.0], [132.055801, 212.0], [133.050797, 281.0], [138.174301, 101.0], [143.036102, 113.0], [146.071701, 156.0], [147.066696, 288.0], [149.046494, 124.0], [154.039993, 110.0], [154.991699, 131.0], [157.051102, 177.0], [158.057404, 129.0], [158.070999, 107.0], [159.030594, 114.0], [159.066696, 186.0], [171.0672, 211.0], [172.050095, 121.0], [172.061707, 538.0], [172.086105, 98.0], [173.083206, 212.0], [175.061798, 189.0], [187.061493, 124.0], [190.016205, 126.0], [192.990402, 118.0], [198.077896, 106.0], [199.081802, 220.0], [199.098495, 175.0], [200.093994, 248.0], [213.0896, 262.0], [214.015503, 103.0], [214.072205, 147.0], [214.091202, 126.0], [214.110199, 200.0], [215.036102, 193.0], [220.983597, 166.0], [241.026596, 751.0], [241.085602, 259.0], [241.121399, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 129.9669 Da; putative annotation: N/A; putative formula: C3H2N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_71:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340464", "EXTRACTSCAN": "18925", "SCANS": "18925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0036-0958810000-b463dfddfe26c422789b"}, "peaks": [[101.025703, 476.0], [119.038803, 480.0], [128.957993, 392.0], [128.959793, 487.0], [143.034698, 487.0], [161.046799, 591.0], [161.048798, 424.0], [161.048798, 464.0], [161.048798, 503.0], [179.042801, 523.0], [179.0513, 360.0], [179.055603, 999.0], [179.059799, 564.0], [221.067001, 496.0], [221.067001, 720.0], [263.070709, 376.0], [263.081085, 455.0], [281.080109, 387.0], [281.085388, 455.0], [281.09079, 584.0], [281.0961, 528.0], [282.093414, 492.0], [341.110992, 763.0], [341.114014, 795.0], [342.112488, 492.0], [344.037415, 512.0], [383.11499, 428.0], [383.118103, 539.0], [383.121185, 344.0], [383.121185, 528.0], [383.121185, 899.0], [384.117096, 555.0], [384.120209, 408.0], [425.07019, 507.0], [425.125885, 449.0], [425.132385, 344.0], [425.132385, 487.0], [426.073303, 392.0], [444.130005, 548.0], [467.066406, 381.0], [467.069794, 408.0], [467.080109, 449.0], [467.080109, 516.0], [467.087006, 403.0], [468.076599, 356.0], [468.083496, 381.0], [468.083496, 503.0], [469.087891, 512.0], [521.286011, 464.0], [566.127991, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 60.02 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:7920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340465", "EXTRACTSCAN": "18926", "SCANS": "18926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-0940000000-967f6f9bf789eda5f17e"}, "peaks": [[89.0242, 56.0], [103.055298, 20.0], [117.036903, 107.0], [126.971199, 67.0], [128.986694, 22.0], [131.052002, 79.0], [133.064301, 68.0], [137.025208, 69.0], [145.024597, 48.0], [145.033005, 143.0], [158.036896, 174.0], [159.044495, 993.0], [160.054993, 636.0], [170.962708, 465.0], [204.042801, 999.0], [219.072098, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 286.0478 Da; putative annotation: N/A; putative formula: C15H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:7058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340466", "EXTRACTSCAN": "18927", "SCANS": "18927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4691000000-22f7095cd27318ad2806"}, "peaks": [[55.006802, 33.0], [58.177502, 33.0], [59.0131, 307.0], [62.290798, 32.0], [68.019302, 29.0], [71.013298, 185.0], [84.633102, 32.0], [89.023903, 315.0], [94.8265, 36.0], [95.013802, 31.0], [101.024101, 199.0], [101.821899, 34.0], [103.687202, 29.0], [109.029297, 46.0], [109.758797, 32.0], [113.024498, 78.0], [119.035004, 101.0], [120.0382, 32.0], [123.008698, 79.0], [125.024399, 111.0], [137.0289, 34.0], [143.035599, 33.0], [161.045395, 33.0], [161.433594, 32.0], [166.203094, 32.0], [168.005997, 36.0], [169.014297, 295.0], [170.735703, 35.0], [179.055893, 43.0], [183.030106, 53.0], [191.0354, 46.0], [196.729507, 41.0], [203.034805, 42.0], [211.076294, 452.0], [212.080002, 66.0], [215.0354, 43.0], [229.086899, 999.0], [230.090607, 205.0], [231.029999, 43.0], [245.010696, 35.0], [255.066498, 98.0], [275.020111, 127.0], [300.99939, 184.0], [312.193298, 43.0], [343.641602, 36.0], [362.028809, 41.0], [391.031311, 146.0], [443.876495, 38.0], [488.935089, 39.0], [489.427307, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 404.1472 Da; putative annotation: N/A; putative formula: C21H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A1:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340467", "EXTRACTSCAN": "18928", "SCANS": "18928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9810240000-0bff3f8600447f6d018f"}, "peaks": [[59.013199, 916.0], [67.084999, 175.0], [71.013298, 619.0], [83.013702, 261.0], [85.029099, 289.0], [87.286499, 163.0], [89.024101, 702.0], [95.102699, 168.0], [100.033302, 183.0], [101.024002, 885.0], [104.241203, 191.0], [110.342499, 187.0], [138.032501, 607.0], [153.055801, 999.0], [198.462097, 197.0], [202.063004, 264.0], [233.083405, 265.0], [373.131012, 294.0], [419.172302, 666.0], [455.427795, 240.0], [500.458313, 201.0], [517.590271, 222.0], [521.06842, 208.0], [521.939514, 190.0], [581.221313, 860.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 606.4179 Da; putative annotation: N/A; putative formula: C33H58N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.453000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:5359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340468", "EXTRACTSCAN": "18929", "SCANS": "18929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-8908100000-445ccd08d17c8f6c73c3"}, "peaks": [[59.012402, 86.0], [71.012497, 115.0], [72.991699, 107.0], [75.007202, 253.0], [85.027901, 131.0], [87.007599, 23.0], [89.0233, 74.0], [92.658401, 70.0], [92.663498, 28.0], [99.007797, 273.0], [101.023499, 18.0], [103.002197, 80.0], [113.0233, 543.0], [115.001999, 18.0], [124.650803, 16.0], [127.033798, 17.0], [127.949898, 15.0], [129.017593, 24.0], [131.033997, 24.0], [139.002106, 22.0], [157.012894, 65.0], [175.023697, 138.0], [193.036102, 259.0], [235.649002, 17.0], [276.603302, 18.0], [291.031708, 21.0], [311.17041, 40.0], [350.284088, 18.0], [351.012695, 34.0], [351.056488, 999.0], [377.064789, 17.0], [387.252502, 18.0], [389.269592, 23.0], [399.163605, 16.0], [408.624115, 17.0], [446.377014, 31.0], [447.390015, 170.0], [476.653595, 20.0], [515.071228, 18.0], [517.139587, 17.0], [623.412415, 76.0], [781.073181, 25.0], [799.465698, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 17.0267 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:2406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340469", "EXTRACTSCAN": "18930", "SCANS": "18930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-6920000000-5b5cb0ff274e71d03c5c"}, "peaks": [[72.007599, 214.0], [74.023399, 58.0], [80.963997, 61.0], [82.959702, 53.0], [86.023102, 752.0], [92.049004, 317.0], [99.924103, 13.0], [115.9198, 24.0], [116.049004, 469.0], [142.065704, 133.0], [143.059998, 13.0], [144.081497, 48.0], [145.075607, 105.0], [154.065796, 38.0], [156.067398, 13.0], [169.076401, 62.0], [171.091995, 999.0], [188.118698, 26.0], [203.083099, 91.0], [215.082397, 316.0], [232.107193, 91.0], [232.127808, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 242.1677 Da; putative annotation: N/A; putative formula: C10H22N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N12_neg_1:scan:2555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340470", "EXTRACTSCAN": "18931", "SCANS": "18931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-9512100000-33489fcd1a43e3f2c614"}, "peaks": [[57.033501, 476.0], [59.012901, 999.0], [63.961601, 220.0], [71.013, 398.0], [71.049301, 330.0], [72.992203, 494.0], [73.028503, 403.0], [79.956398, 239.0], [80.916, 254.0], [80.964104, 701.0], [83.0494, 446.0], [85.028603, 380.0], [87.007896, 548.0], [87.044502, 286.0], [96.959297, 375.0], [97.028603, 353.0], [97.065002, 349.0], [99.007797, 224.0], [99.044197, 249.0], [109.065002, 278.0], [111.044701, 302.0], [111.080704, 279.0], [113.023697, 332.0], [113.059998, 282.0], [115.039299, 261.0], [121.065201, 274.0], [123.080299, 251.0], [125.060303, 440.0], [137.060699, 349.0], [137.096695, 236.0], [139.076004, 324.0], [151.076096, 342.0], [153.0914, 217.0], [163.112198, 257.0], [191.107193, 224.0], [219.784195, 402.0], [233.155701, 237.0], [259.171295, 215.0], [285.185608, 268.0], [303.162292, 218.0], [303.197998, 235.0], [311.201294, 213.0], [329.174896, 269.0], [329.214508, 232.0], [347.185303, 239.0], [347.22641, 227.0], [373.200897, 235.0], [391.215393, 573.0], [435.194397, 808.0], [435.24469, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Glu (delta mass: 30.0108 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-51_NEG:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340471", "EXTRACTSCAN": "18932", "SCANS": "18932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0950000000-ed37bac1829e9b62b689"}, "peaks": [[104.035004, 92.0], [115.003502, 10.0], [117.036598, 39.0], [127.087402, 17.0], [128.035507, 999.0], [146.045807, 122.0], [153.066696, 23.0], [171.0784, 92.0], [173.056107, 26.0], [188.112396, 18.0], [197.0578, 73.0], [203.066498, 268.0], [206.265594, 14.0], [215.0672, 647.0], [233.157196, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 158.0738 Da; putative annotation: N/A; putative formula: C4H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_034:scan:2167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340472", "EXTRACTSCAN": "18933", "SCANS": "18933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9401000000-f238438c0841106c3faa"}, "peaks": [[57.033401, 616.0], [59.0126, 999.0], [71.012497, 330.0], [72.992104, 506.0], [73.028, 393.0], [83.0495, 269.0], [85.028801, 444.0], [87.007103, 640.0], [87.044403, 319.0], [92.718803, 240.0], [96.9599, 258.0], [97.028198, 362.0], [99.007301, 278.0], [99.043098, 247.0], [101.022797, 268.0], [111.0438, 370.0], [113.021797, 224.0], [116.927002, 291.0], [122.060501, 203.0], [125.059097, 223.0], [125.941803, 223.0], [135.080002, 318.0], [150.654205, 211.0], [151.074493, 285.0], [163.075699, 357.0], [175.068604, 219.0], [201.125198, 329.0], [351.144714, 236.0], [395.137787, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 19.9815 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340473", "EXTRACTSCAN": "18934", "SCANS": "18934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-9604000000-606f81c2a98ea00b1631"}, "peaks": [[51.517399, 164.0], [53.604198, 118.0], [55.348598, 135.0], [59.012501, 999.0], [62.997501, 150.0], [70.647598, 228.0], [70.650803, 163.0], [71.012604, 417.0], [78.957603, 561.0], [89.022903, 259.0], [91.0075, 128.0], [96.777802, 163.0], [96.958801, 157.0], [101.022903, 351.0], [106.025703, 142.0], [111.460403, 141.0], [123.0439, 209.0], [137.023499, 162.0], [143.759796, 127.0], [145.260696, 143.0], [151.038498, 622.0], [163.060104, 552.0], [323.099304, 233.0], [325.114685, 137.0], [361.045593, 314.0], [361.081787, 926.0], [361.121185, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 126.1044 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C2_Mango_Mango1:scan:2386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340474", "EXTRACTSCAN": "18935", "SCANS": "18935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-3921000000-009e0abf6aa6b62b58ef"}, "peaks": [[57.034, 77.0], [59.013401, 28.0], [71.0495, 128.0], [73.028503, 28.0], [80.026199, 26.0], [81.033798, 62.0], [83.0495, 39.0], [93.034203, 134.0], [95.0504, 616.0], [97.065804, 111.0], [107.0504, 103.0], [109.0662, 179.0], [111.045097, 114.0], [121.029503, 62.0], [121.066101, 45.0], [122.036903, 30.0], [123.045898, 49.0], [123.082199, 107.0], [125.097198, 644.0], [135.044495, 85.0], [136.053101, 30.0], [137.061295, 40.0], [149.060303, 108.0], [151.076004, 999.0], [161.096695, 34.0], [167.070602, 49.0], [167.107101, 30.0], [171.103195, 158.0], [177.127808, 32.0], [178.063904, 53.0], [185.118103, 206.0], [204.990097, 26.0], [205.123596, 57.0], [216.989594, 39.0], [219.139694, 40.0], [221.119003, 44.0], [223.135101, 99.0], [235.136093, 30.0], [237.113403, 38.0], [240.990295, 48.0], [247.134796, 45.0], [249.077698, 40.0], [259.168915, 27.0], [260.999298, 28.0], [263.128296, 34.0], [265.144104, 260.0], [277.182495, 30.0], [303.160614, 110.0], [321.169189, 210.0], [321.207306, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclocurcumin (delta mass: 284.038 Da; putative annotation: N/A; putative formula: C8H12O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_53LM_BESC-56-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run214:scan:1759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340475", "EXTRACTSCAN": "18936", "SCANS": "18936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0912500000-f43261c9e219ef66697e"}, "peaks": [[113.060898, 65.0], [131.071396, 607.0], [131.076996, 13.0], [131.0802, 11.0], [173.081894, 934.0], [173.095505, 14.0], [173.4991, 15.0], [202.078796, 83.0], [202.095795, 15.0], [202.100601, 11.0], [217.071793, 130.0], [300.02771, 275.0], [301.035492, 207.0], [433.077606, 999.0], [433.106201, 10.0], [443.192688, 13.0], [651.157593, 49.0], [651.285889, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 234.1581 Da; putative annotation: N/A; putative formula: C10H22N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:9816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340476", "EXTRACTSCAN": "18937", "SCANS": "18937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5942800000-f681e846434965667fed"}, "peaks": [[59.017899, 140.0], [71.021004, 256.0], [89.026199, 999.0], [101.025002, 305.0], [113.026299, 193.0], [119.034599, 199.0], [137.023605, 71.0], [157.018707, 380.0], [161.055496, 539.0], [179.051102, 325.0], [188.033707, 333.0], [215.144104, 667.0], [279.12149, 608.0], [307.141113, 425.0], [383.204803, 237.0], [413.100891, 555.0], [413.156586, 185.0], [413.172607, 493.0], [413.193115, 123.0], [413.224609, 925.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 71.9466 Da; putative annotation: N/A; putative formula: C2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-2-E247_IR002__179:scan:2736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340477", "EXTRACTSCAN": "18938", "SCANS": "18938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9000000000-f171fba30026668ccf20"}, "peaks": [[59.012299, 454.0], [70.944504, 361.0], [71.0121, 505.0], [72.941299, 151.0], [89.022797, 203.0], [96.958603, 887.0], [97.152, 74.0], [98.9543, 999.0], [101.0224, 143.0], [128.997696, 121.0], [162.295303, 85.0], [232.7388, 87.0], [246.276901, 99.0], [259.049194, 86.0], [290.519714, 79.0], [357.123505, 90.0], [413.056488, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 42.0095 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097047_n:scan:740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340478", "EXTRACTSCAN": "18939", "SCANS": "18939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-3900000000-6c2abd6cf64854455898"}, "peaks": [[53.506001, 112.0], [59.012299, 493.0], [62.308399, 119.0], [65.663597, 137.0], [75.8703, 145.0], [76.056396, 125.0], [81.077202, 140.0], [83.048203, 151.0], [84.602203, 200.0], [84.697197, 122.0], [85.028, 156.0], [103.437599, 157.0], [109.149597, 175.0], [123.007301, 324.0], [124.015404, 672.0], [131.070206, 255.0], [138.031296, 526.0], [139.038803, 999.0], [151.602707, 148.0], [153.054901, 296.0], [156.673904, 188.0], [173.575394, 171.0], [181.087494, 221.0], [182.021194, 217.0], [187.233902, 164.0], [197.044601, 890.0], [218.885498, 167.0], [253.699203, 180.0], [280.171997, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE HYDRATE (delta mass: 37.9751 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_B_sub_1_3:scan:2571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340479", "EXTRACTSCAN": "18940", "SCANS": "18940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0002004900-21d16a7a653e3ce54221"}, "peaks": [[323.102112, 27.0], [383.124695, 320.0], [385.121704, 20.0], [421.067993, 15.0], [443.159485, 21.0], [481.095398, 33.0], [485.157806, 33.0], [665.209717, 480.0], [667.218018, 104.0], [703.191406, 999.0], [703.378784, 67.0], [703.425293, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 275.1045 Da; putative annotation: N/A; putative formula: C11H14N7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_QC_06:scan:1943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340480", "EXTRACTSCAN": "18941", "SCANS": "18941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0011390000-7eaf411433069c081b55"}, "peaks": [[96.968597, 115.0], [138.977707, 31.0], [170.047302, 68.0], [282.034485, 262.0], [300.048706, 180.0], [342.05899, 144.0], [354.052185, 49.0], [456.101013, 111.0], [474.114014, 567.0], [557.137512, 307.0], [557.225281, 61.0], [575.148315, 999.0], [575.171021, 125.0], [575.23761, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Naphthoresorcinol (delta mass: 17.0217 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_0_2_neg:scan:4722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340481", "EXTRACTSCAN": "18942", "SCANS": "18942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-af5ddfcd7500af86655f"}, "peaks": [[86.1744, 41.0], [87.151497, 381.0], [88.1343, 704.0], [114.116699, 31.0], [115.065498, 399.0], [116.048302, 826.0], [117.029701, 999.0], [118.023903, 645.0], [130.029099, 20.0], [131.000702, 124.0], [132.004898, 185.0], [133.056503, 84.0], [134.056, 193.0], [155.6241, 31.0], [158.093994, 50.0], [159.044693, 444.0], [160.025406, 506.0], [168.521301, 11.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 430.1846 Da; putative annotation: N/A; putative formula: C23H31N2O2PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096978_n:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340482", "EXTRACTSCAN": "18943", "SCANS": "18943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1920001000-19525fe5f9cd31927ccd"}, "peaks": [[53.859001, 17.0], [57.908001, 17.0], [58.557499, 16.0], [59.012402, 90.0], [61.876301, 17.0], [71.012299, 53.0], [73.478302, 18.0], [74.7369, 18.0], [96.958603, 21.0], [105.350197, 19.0], [109.028099, 34.0], [121.028702, 27.0], [126.5569, 26.0], [137.023499, 101.0], [138.031097, 58.0], [139.002899, 22.0], [144.858704, 20.0], [147.121902, 19.0], [153.0186, 29.0], [153.054794, 174.0], [157.085693, 20.0], [167.0336, 50.0], [171.1017, 21.0], [181.013306, 88.0], [181.050095, 60.0], [182.021301, 133.0], [183.028503, 91.0], [185.569901, 20.0], [196.037399, 53.0], [196.073593, 248.0], [197.044693, 999.0], [211.061401, 52.0], [211.096893, 309.0], [225.040802, 45.0], [225.076202, 31.0], [228.884293, 22.0], [239.055801, 78.0], [281.068909, 21.0], [341.089203, 29.0], [379.088409, 77.0], [415.125885, 63.0], [447.132599, 21.0], [627.231018, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 246.1246 Da; putative annotation: 2-(6-Hydroxy-3,8-dimethyl-2-oxo-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl)prop-2-enoic acid; putative formula: C15H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340483", "EXTRACTSCAN": "18944", "SCANS": "18944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0972040000-5ec816b619acf7b741ae"}, "peaks": [[59.016201, 24.0], [89.026901, 58.0], [101.023697, 21.0], [119.037003, 56.0], [133.029099, 71.0], [138.066498, 236.0], [139.075806, 79.0], [161.023697, 999.0], [179.032898, 63.0], [179.055298, 28.0], [189.052994, 43.0], [201.129593, 197.0], [202.130997, 66.0], [219.138794, 259.0], [227.110001, 47.0], [245.118896, 202.0], [259.135712, 100.0], [263.080688, 17.0], [263.128387, 384.0], [277.151703, 17.0], [287.128998, 35.0], [305.122711, 54.0], [305.144897, 54.0], [333.203491, 19.0], [341.114502, 248.0], [383.131287, 121.0], [502.250305, 23.0], [587.147522, 150.0], [587.220825, 337.0], [587.256775, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 78.9617 Da; putative annotation: N/A; putative formula: C3H-2NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340484", "EXTRACTSCAN": "18945", "SCANS": "18945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-f02e3979ce252283411c"}, "peaks": [[79.957298, 190.0], [80.956703, 18.0], [120.053596, 40.0], [136.048706, 20.0], [150.064102, 41.0], [152.079803, 30.0], [195.066299, 88.0], [196.007095, 23.0], [196.045105, 46.0], [196.069794, 999.0], [196.088699, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 132.0899 Da; putative annotation: N/A; putative formula: C5H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:1297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340485", "EXTRACTSCAN": "18946", "SCANS": "18946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rb-8920000000-ea32ac374d44adac0e4d"}, "peaks": [[58.329601, 143.0], [59.012798, 708.0], [59.0434, 147.0], [60.7845, 162.0], [61.498699, 177.0], [67.224602, 178.0], [68.373199, 162.0], [71.012901, 235.0], [72.992104, 310.0], [79.312202, 152.0], [85.028397, 707.0], [87.007599, 164.0], [89.0345, 181.0], [91.304298, 155.0], [99.870796, 174.0], [105.7313, 167.0], [113.023399, 778.0], [120.134903, 163.0], [122.644501, 158.0], [127.050301, 359.0], [144.868195, 192.0], [145.060806, 999.0], [157.561905, 184.0], [157.588196, 174.0], [161.849899, 186.0], [175.023804, 249.0], [193.0345, 491.0], [202.329498, 175.0], [219.296997, 220.0], [247.045303, 344.0], [265.056, 298.0], [325.076508, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 197.0956 Da; putative annotation: N/A; putative formula: C12H11N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_1_HILICneg:scan:11134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340486", "EXTRACTSCAN": "18947", "SCANS": "18947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-4943000000-97091cac1209ec96e889"}, "peaks": [[49.6008, 60.0], [58.996498, 86.0], [59.013901, 395.0], [71.014, 277.0], [87.0084, 145.0], [89.024498, 664.0], [101.024696, 276.0], [102.056099, 152.0], [113.024597, 152.0], [113.072601, 130.0], [115.022301, 75.0], [116.071999, 311.0], [118.681503, 87.0], [128.035507, 447.0], [129.104401, 79.0], [130.087997, 90.0], [132.876205, 103.0], [156.026398, 68.0], [157.137695, 103.0], [161.046402, 142.0], [179.056305, 999.0], [181.952606, 128.0], [201.124695, 256.0], [210.979004, 71.0], [213.122604, 83.0], [221.066193, 107.0], [227.1017, 119.0], [245.111893, 560.0], [262.127197, 279.0], [270.184906, 75.0], [296.984314, 76.0], [317.138397, 523.0], [333.127686, 120.0], [336.996185, 116.0], [339.042511, 132.0], [341.043304, 197.0], [341.110413, 78.0], [356.98999, 137.0], [359.151886, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 102.1619 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:10098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340487", "EXTRACTSCAN": "18948", "SCANS": "18948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ke-0910000000-3d4aad94ae9a941c0584"}, "peaks": [[65.700897, 10.0], [66.015701, 11.0], [97.028297, 13.0], [107.954903, 13.0], [111.943398, 11.0], [115.054398, 23.0], [117.033501, 12.0], [133.205093, 13.0], [141.057007, 15.0], [141.070007, 673.0], [141.082993, 16.0], [142.073196, 25.0], [143.049194, 37.0], [155.171097, 14.0], [169.048203, 19.0], [169.065094, 585.0], [170.069, 18.0], [199.075897, 999.0], [200.079803, 32.0], [213.055496, 54.0], [217.087601, 21.0], [222.107407, 19.0], [243.066803, 91.0], [263.413513, 14.0], [270.987915, 15.0], [271.060791, 54.0], [271.194214, 20.0], [271.227905, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 114.0695 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340488", "EXTRACTSCAN": "18949", "SCANS": "18949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r01-3950000000-3b626a34314653102cee"}, "peaks": [[59.012798, 575.0], [71.012703, 347.0], [73.028503, 62.0], [73.7808, 49.0], [84.044502, 57.0], [85.028198, 148.0], [87.007401, 78.0], [89.023399, 505.0], [94.028503, 135.0], [99.008102, 49.0], [101.023201, 327.0], [110.071098, 151.0], [113.0233, 236.0], [114.055199, 471.0], [114.091103, 48.0], [115.039703, 62.0], [116.070602, 441.0], [126.054901, 163.0], [131.033493, 49.0], [134.071106, 59.0], [137.060104, 71.0], [140.070602, 58.0], [143.033997, 48.0], [150.091705, 79.0], [151.024796, 114.0], [154.061493, 511.0], [159.028595, 47.0], [159.065002, 68.0], [161.044907, 231.0], [163.060501, 447.0], [174.102402, 90.0], [179.082108, 180.0], [180.065903, 454.0], [181.097107, 107.0], [190.087006, 64.0], [190.121704, 49.0], [191.091003, 214.0], [192.113495, 115.0], [205.071594, 51.0], [208.134705, 467.0], [209.140793, 287.0], [218.092804, 147.0], [220.511795, 114.0], [249.097504, 159.0], [251.102707, 104.0], [251.141006, 419.0], [253.092697, 82.0], [295.091187, 202.0], [295.133514, 999.0], [295.226288, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 102.0673 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:11470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340489", "EXTRACTSCAN": "18950", "SCANS": "18950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6932100000-900624d7c49a9a5cb95e"}, "peaks": [[54.2146, 83.0], [59.013199, 553.0], [69.510101, 85.0], [71.013397, 760.0], [77.621002, 84.0], [82.3918, 81.0], [82.775597, 83.0], [87.0084, 163.0], [87.010902, 97.0], [89.0242, 834.0], [91.914597, 223.0], [101.024399, 468.0], [101.060799, 514.0], [107.464996, 83.0], [109.099297, 85.0], [111.008598, 94.0], [112.985802, 131.0], [113.024498, 307.0], [118.099197, 98.0], [119.034897, 298.0], [125.024498, 208.0], [125.4105, 82.0], [128.959396, 103.0], [131.035294, 177.0], [135.044998, 118.0], [139.446396, 84.0], [143.034897, 126.0], [145.029404, 112.0], [149.045303, 168.0], [163.0401, 112.0], [169.014099, 160.0], [174.955902, 243.0], [176.4729, 86.0], [179.055893, 141.0], [191.056503, 193.0], [198.968002, 98.0], [224.810699, 87.0], [267.072601, 121.0], [284.033508, 184.0], [285.0401, 999.0], [286.044189, 117.0], [313.144501, 269.0], [331.154999, 722.0], [337.4646, 88.0], [399.239899, 137.0], [465.037292, 100.0], [475.197388, 281.0], [493.206909, 323.0], [559.218628, 98.0], [577.263306, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 224.1412 Da; putative annotation: N/A; putative formula: C13H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:8145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340490", "EXTRACTSCAN": "18951", "SCANS": "18951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-7922000000-44a8e9c0d630e296ffa6"}, "peaks": [[50.098301, 123.0], [50.537998, 126.0], [51.500198, 146.0], [56.903099, 129.0], [59.013199, 567.0], [62.568298, 129.0], [63.051601, 133.0], [63.854198, 142.0], [68.553001, 126.0], [71.013397, 693.0], [72.992599, 140.0], [73.029099, 178.0], [74.014503, 136.0], [85.029297, 370.0], [87.008301, 221.0], [89.0242, 441.0], [91.203201, 149.0], [91.913696, 702.0], [93.609398, 169.0], [99.008698, 261.0], [101.0243, 885.0], [113.024498, 783.0], [117.766602, 143.0], [119.387299, 151.0], [125.0243, 259.0], [125.097298, 999.0], [129.828094, 213.0], [151.003799, 685.0], [152.778, 160.0], [161.045502, 376.0], [165.211197, 155.0], [169.014297, 359.0], [187.097702, 702.0], [208.760193, 161.0], [211.076706, 350.0], [240.973907, 152.0], [251.020203, 399.0], [285.040802, 313.0], [317.067688, 606.0], [346.545105, 176.0], [374.4375, 176.0], [389.217987, 517.0], [390.222107, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 236.1111 Da; putative annotation: N/A; putative formula: C9H21N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL31:scan:700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340491", "EXTRACTSCAN": "18952", "SCANS": "18952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdi-1910000000-cc31edebe19065582cdc"}, "peaks": [[61.989601, 45.0], [75.009903, 74.0], [78.9198, 102.0], [80.918602, 77.0], [91.056396, 82.0], [92.052002, 55.0], [122.062103, 158.0], [129.055893, 553.0], [130.0569, 98.0], [130.087708, 49.0], [138.055099, 50.0], [138.062195, 101.0], [142.085495, 85.0], [150.056107, 999.0], [165.103699, 221.0], [166.049896, 350.0], [168.066605, 830.0], [177.053497, 190.0], [226.117599, 344.0], [274.116394, 237.0], [292.082703, 49.0], [324.067505, 206.0], [360.196686, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 45.9011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340492", "EXTRACTSCAN": "18953", "SCANS": "18953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9200000000-148262ce6739fdc5e4a3"}, "peaks": [[59.012798, 75.0], [71.012802, 49.0], [78.958, 67.0], [87.007599, 12.0], [89.023399, 999.0], [96.959198, 110.0], [96.968597, 623.0], [101.0233, 25.0], [105.018303, 46.0], [113.023598, 28.0], [119.033997, 34.0], [129.003799, 10.0], [156.912506, 19.0], [156.998596, 60.0], [157.011597, 30.0], [161.044495, 21.0], [164.943604, 14.0], [165.039902, 15.0], [178.960007, 10.0], [179.055405, 293.0], [225.060806, 15.0], [225.086899, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 142.0207 Da; putative annotation: N/A; putative formula: C13H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340493", "EXTRACTSCAN": "18954", "SCANS": "18954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-9540000000-1218dba9d4a0c02fc662"}, "peaks": [[59.012798, 234.0], [69.033501, 293.0], [71.012901, 329.0], [85.028297, 172.0], [87.007797, 148.0], [89.023399, 918.0], [95.012901, 139.0], [97.028503, 999.0], [100.911499, 122.0], [101.0233, 170.0], [107.155197, 113.0], [113.023903, 113.0], [120.788498, 130.0], [127.038902, 148.0], [128.034195, 517.0], [129.037598, 309.0], [141.018204, 299.0], [175.0047, 127.0], [201.059692, 290.0], [204.999405, 109.0], [223.942596, 122.0], [244.997406, 120.0], [245.078003, 317.0], [261.061493, 150.0], [291.066711, 175.0], [291.095703, 158.0], [291.126892, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 334.1265 Da; putative annotation: N/A; putative formula: C14H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:1402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340494", "EXTRACTSCAN": "18955", "SCANS": "18955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-9200300000-8cc0900f426ce69694bb"}, "peaks": [[56.896599, 90.0], [59.012501, 999.0], [68.997101, 107.0], [71.012398, 299.0], [83.012497, 285.0], [85.999802, 140.0], [88.434799, 87.0], [89.023201, 161.0], [99.0075, 591.0], [99.718102, 89.0], [101.022903, 207.0], [111.007202, 100.0], [113.290497, 101.0], [115.038803, 134.0], [119.033096, 109.0], [140.386902, 91.0], [143.033005, 179.0], [246.202301, 89.0], [259.714508, 94.0], [291.050201, 100.0], [344.243195, 102.0], [393.142395, 141.0], [400.497314, 109.0], [405.135498, 123.0], [423.110901, 79.0], [423.151306, 866.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 939.9729 Da; putative annotation: N/A; putative formula: C64H125NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_RG5_01_8293:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340495", "EXTRACTSCAN": "18956", "SCANS": "18956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000001-0ed12989d78cc9adf117"}, "peaks": [[85.031197, 90.0], [89.0215, 35.0], [95.012604, 26.0], [96.017799, 23.0], [101.025902, 43.0], [103.003899, 185.0], [113.022697, 245.0], [114.024002, 21.0], [114.252296, 12.0], [115.030098, 19.0], [129.824005, 19.0], [131.036697, 109.0], [133.015305, 40.0], [145.010696, 13.0], [145.050598, 26.0], [157.014603, 52.0], [162.042007, 17.0], [163.022507, 40.0], [165.015305, 19.0], [169.997696, 13.0], [175.022095, 118.0], [193.036301, 999.0], [194.032303, 18.0], [194.151596, 20.0], [209.000504, 18.0], [263.946198, 23.0], [321.034607, 12.0], [337.119202, 34.0], [380.986786, 15.0], [397.090515, 34.0], [425.308197, 21.0], [443.120514, 11.0], [455.318298, 20.0], [467.551086, 22.0], [479.896606, 11.0], [501.327087, 57.0], [514.135376, 13.0], [517.320984, 42.0], [591.203918, 14.0], [592.28479, 12.0], [618.882019, 16.0], [811.274475, 13.0], [953.466797, 12.0], [985.473389, 206.0], [985.559082, 11.0], [985.96582, 20.0], [986.356628, 24.0], [986.471985, 129.0], [987.461426, 39.0], [1029.494141, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Ala (delta mass: 71.0327 Da; putative annotation: N/A; putative formula: C3H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:5410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340496", "EXTRACTSCAN": "18957", "SCANS": "18957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9110000000-52b7996e72e8e8929d84"}, "peaks": [[70.029602, 74.0], [78.958298, 89.0], [78.958603, 158.0], [78.9589, 213.0], [78.959297, 171.0], [78.959602, 101.0], [87.056099, 93.0], [87.056503, 110.0], [87.0569, 78.0], [88.0392, 122.0], [88.039597, 403.0], [88.040001, 726.0], [88.040398, 999.0], [88.040703, 836.0], [88.0411, 503.0], [88.041496, 196.0], [96.008698, 103.0], [96.009102, 136.0], [96.009499, 108.0], [96.044296, 75.0], [96.0448, 172.0], [96.045197, 278.0], [96.0457, 300.0], [96.046097, 202.0], [96.046501, 104.0], [96.969398, 103.0], [96.969902, 95.0], [97.0401, 86.0], [97.040497, 130.0], [97.041, 121.0], [97.041397, 75.0], [98.023804, 83.0], [98.0243, 140.0], [98.024803, 167.0], [98.0252, 120.0], [113.035202, 108.0], [113.035797, 114.0], [113.0364, 76.0], [115.087601, 79.0], [124.039497, 82.0], [124.0401, 122.0], [124.040802, 115.0], [141.067093, 79.0], [159.077103, 74.0], [159.078003, 73.0], [239.064499, 141.0], [239.066299, 229.0], [239.067993, 251.0], [239.069794, 171.0], [239.071503, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 178.0485 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_A5M_Neg_MS2_rep1:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340497", "EXTRACTSCAN": "18958", "SCANS": "18958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6794000000-284b8e7802a947645ef1"}, "peaks": [[59.013401, 165.0], [69.669899, 62.0], [71.013496, 128.0], [73.029198, 54.0], [78.9589, 51.0], [80.965103, 45.0], [85.029602, 85.0], [87.008904, 81.0], [89.024597, 176.0], [90.933601, 20.0], [94.990402, 28.0], [96.960403, 129.0], [96.969704, 24.0], [101.024597, 89.0], [111.009102, 24.0], [113.024696, 139.0], [115.921204, 20.0], [116.928902, 21.0], [123.045502, 19.0], [129.019806, 47.0], [129.056, 20.0], [131.035202, 122.0], [135.082001, 22.0], [143.035202, 21.0], [147.082199, 47.0], [149.0457, 25.0], [149.060806, 20.0], [163.061493, 422.0], [163.076706, 22.0], [165.055801, 27.0], [191.071899, 59.0], [209.082703, 23.0], [235.062393, 37.0], [235.109695, 55.0], [253.072098, 41.0], [253.120102, 26.0], [263.078186, 28.0], [277.084412, 24.0], [279.087311, 24.0], [295.104004, 999.0], [295.121307, 19.0], [297.097687, 57.0], [297.110199, 76.0], [323.09021, 24.0], [340.796509, 104.0], [341.019012, 25.0], [341.05191, 153.0], [341.087006, 150.0], [341.101715, 209.0], [341.12439, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 58.9095 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_115NEG:scan:4223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340498", "EXTRACTSCAN": "18959", "SCANS": "18959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-9e92ffb4cccf3e9d7a26"}, "peaks": [[54.402802, 27.0], [56.683102, 29.0], [63.315498, 35.0], [90.039001, 26.0], [92.051102, 26.0], [103.5709, 27.0], [112.986603, 440.0], [118.067299, 141.0], [118.071198, 24.0], [120.304398, 25.0], [128.051605, 222.0], [128.859802, 26.0], [131.038803, 153.0], [144.046707, 999.0], [145.280502, 24.0], [146.062302, 416.0], [148.763596, 30.0], [148.770401, 44.0], [148.778107, 52.0], [148.785202, 59.0], [148.800095, 50.0], [148.807007, 55.0], [148.813797, 27.0], [172.041901, 51.0], [175.174805, 27.0], [190.052597, 449.0], [203.056595, 29.0], [248.783905, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1022.307 Da; putative annotation: N/A; putative formula: C57H66O3S7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1201.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340499", "EXTRACTSCAN": "18960", "SCANS": "18960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iti-3921000000-74eb2b44385b7b0c5f99"}, "peaks": [[83.012497, 54.0], [85.028, 215.0], [87.007301, 183.0], [89.023003, 909.0], [95.012299, 85.0], [97.028099, 90.0], [99.007301, 97.0], [101.023003, 999.0], [111.0075, 28.0], [113.023003, 888.0], [119.0336, 535.0], [125.023003, 361.0], [131.033707, 171.0], [139.038895, 44.0], [141.017899, 36.0], [143.033707, 249.0], [149.044296, 58.0], [159.029099, 28.0], [161.044403, 358.0], [167.034195, 41.0], [179.054993, 778.0], [193.070602, 60.0], [203.054398, 45.0], [221.065994, 816.0], [222.069702, 30.0], [245.065399, 53.0], [249.061996, 34.0], [263.076996, 92.0], [281.088715, 28.0], [323.098602, 55.0], [337.115387, 25.0], [341.108002, 43.0], [355.123901, 124.0], [365.10849, 51.0], [383.11911, 620.0], [384.122894, 25.0], [407.120514, 23.0], [425.130615, 33.0], [499.166687, 48.0], [517.176514, 137.0], [545.171814, 220.0], [661.220886, 45.0], [679.229614, 127.0], [707.227783, 71.0], [823.277283, 48.0], [841.285522, 97.0], [985.322571, 34.0], [1003.338989, 71.0], [1165.388428, 158.0], [1166.38623, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 90.0873 Da; putative annotation: N/A; putative formula: C8H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_02-02:scan:1144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340500", "EXTRACTSCAN": "18961", "SCANS": "18961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2569000000-4bae4d1f7248fa82a4f3"}, "peaks": [[59.013302, 54.0], [59.822201, 49.0], [61.987598, 49.0], [75.008301, 228.0], [80.9646, 71.0], [83.049896, 84.0], [85.028999, 57.0], [96.959999, 76.0], [96.969498, 65.0], [101.0606, 60.0], [107.709198, 47.0], [111.045303, 97.0], [124.076897, 530.0], [130.087494, 83.0], [135.045303, 95.0], [142.7043, 51.0], [145.050903, 102.0], [148.113495, 49.0], [148.287994, 45.0], [148.694397, 49.0], [149.060806, 45.0], [167.071701, 60.0], [181.087296, 53.0], [193.050995, 58.0], [193.087097, 48.0], [203.707397, 56.0], [211.060898, 51.0], [211.134995, 46.0], [233.067703, 57.0], [237.114502, 79.0], [251.129196, 333.0], [252.132294, 56.0], [257.166595, 346.0], [258.169586, 94.0], [261.090302, 70.0], [263.105499, 379.0], [269.140015, 153.0], [282.111786, 105.0], [289.190887, 49.0], [294.110901, 57.0], [307.095612, 999.0], [308.099304, 258.0], [312.121704, 330.0], [341.3414, 50.0], [351.085114, 292.0], [352.088715, 50.0], [374.125, 56.0], [379.1763, 62.0], [397.187408, 187.0], [397.223389, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5'-monophosphate (delta mass: 98.0606 Da; putative annotation: N/A; putative formula: C3H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC5-0803-NEG:scan:3763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340501", "EXTRACTSCAN": "18962", "SCANS": "18962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6109100000-0d96499295622e4a415f"}, "peaks": [[78.957199, 21.0], [96.959702, 744.0], [135.032104, 38.0], [150.980499, 20.0], [152.000198, 38.0], [176.923096, 21.0], [192.991196, 13.0], [211.001297, 37.0], [345.937897, 12.0], [347.039612, 999.0], [349.293091, 12.0], [408.970398, 10.0], [444.970703, 16.0], [445.0065, 84.0], [445.033997, 21.0], [445.083313, 31.0], [445.119598, 24.0], [445.207886, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 310.1612 Da; putative annotation: N/A; putative formula: C10H18N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:6140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340502", "EXTRACTSCAN": "18963", "SCANS": "18963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9416000000-12dc4fcc333a11a3a014"}, "peaks": [[57.033001, 13.0], [59.012402, 234.0], [71.012299, 87.0], [72.991203, 24.0], [75.007202, 276.0], [78.957298, 16.0], [85.028, 112.0], [87.007202, 103.0], [89.022797, 795.0], [96.007401, 52.0], [99.006897, 16.0], [103.001999, 11.0], [110.022499, 13.0], [113.0224, 176.0], [113.033501, 68.0], [114.017899, 13.0], [114.054199, 265.0], [116.010002, 24.0], [117.017502, 12.0], [131.044403, 77.0], [133.012894, 11.0], [141.014893, 78.0], [152.082199, 40.0], [152.941895, 18.0], [153.089798, 19.0], [175.023193, 13.0], [181.877899, 18.0], [190.984406, 10.0], [193.034195, 17.0], [197.871994, 16.0], [198.937805, 45.0], [199.887207, 15.0], [205.121399, 31.0], [222.984604, 11.0], [234.946396, 14.0], [234.973297, 118.0], [243.878098, 17.0], [261.888214, 26.0], [284.159302, 20.0], [294.92511, 47.0], [317.119507, 19.0], [320.158813, 37.0], [338.916412, 13.0], [364.149292, 82.0], [381.176514, 86.0], [399.162415, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 35.9718 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_BG11_01_3289:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340503", "EXTRACTSCAN": "18964", "SCANS": "18964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0134900000-ff90e7edbdf662452b4a"}, "peaks": [[146.036301, 210.0], [250.405807, 200.0], [295.387604, 151.0], [328.143311, 235.0], [343.154999, 289.0], [403.170898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 532.1642 Da; putative annotation: N/A; putative formula: C25H24N8O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340504", "EXTRACTSCAN": "18965", "SCANS": "18965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8910000000-08df62c337734a5acd6d"}, "peaks": [[59.0135, 22.0], [71.013702, 54.0], [73.029404, 67.0], [83.013802, 32.0], [87.008698, 17.0], [89.0243, 999.0], [97.029297, 72.0], [101.0243, 236.0], [113.0243, 58.0], [115.039803, 24.0], [116.928398, 22.0], [117.019302, 145.0], [119.034798, 32.0], [125.024803, 11.0], [131.034897, 49.0], [143.034897, 109.0], [161.045395, 510.0], [179.056107, 89.0], [189.040298, 26.0], [191.055893, 30.0], [221.066498, 63.0], [233.067001, 14.0], [251.077301, 68.0], [263.078705, 12.0], [293.088013, 22.0], [309.083405, 10.0], [335.0979, 48.0], [383.118103, 38.0], [407.119385, 11.0], [411.11499, 23.0], [413.132385, 16.0], [455.140106, 77.0], [497.152191, 15.0], [545.176086, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 333.1682 Da; putative annotation: N/A; putative formula: C17H23N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:3515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340505", "EXTRACTSCAN": "18966", "SCANS": "18966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090020000-65a8c7a37e9dec0a8549"}, "peaks": [[57.877201, 12.0], [59.014, 19.0], [72.033203, 10.0], [73.0298, 18.0], [78.919098, 11.0], [84.837898, 10.0], [91.219498, 10.0], [104.429802, 10.0], [126.904701, 12.0], [134.679703, 12.0], [135.046295, 12.0], [144.966599, 11.0], [148.881607, 10.0], [152.4646, 10.0], [152.550507, 14.0], [173.971603, 10.0], [179.247894, 10.0], [202.068497, 10.0], [202.078705, 999.0], [203.082504, 140.0], [215.191498, 11.0], [275.543213, 13.0], [301.765503, 10.0], [350.986694, 14.0], [473.256989, 13.0], [491.2677, 24.0], [491.306885, 16.0], [503.225891, 20.0], [535.205078, 71.0], [535.253418, 162.0], [535.293213, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 136.0531 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Arabidopsis-3-453-3-R_IR02_rerun_355:scan:423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340506", "EXTRACTSCAN": "18967", "SCANS": "18967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-8920400000-704267da0a26815e4c85"}, "peaks": [[51.8629, 165.0], [59.012501, 558.0], [62.088501, 195.0], [62.948002, 201.0], [63.3554, 237.0], [72.650398, 221.0], [78.552399, 227.0], [89.022797, 296.0], [101.022903, 276.0], [102.091599, 238.0], [119.033699, 268.0], [153.054901, 482.0], [179.054794, 948.0], [244.754196, 232.0], [254.764297, 234.0], [264.262695, 242.0], [477.166412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 198.0312 Da; putative annotation: N/A; putative formula: C4H10N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_20:scan:991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340507", "EXTRACTSCAN": "18968", "SCANS": "18968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-0925171600-a2e240b612727e892d6d"}, "peaks": [[161.042801, 389.0], [161.042801, 952.0], [161.046799, 465.0], [161.046799, 999.0], [161.048798, 408.0], [161.048798, 623.0], [161.050797, 418.0], [162.163895, 307.0], [179.0513, 455.0], [196.029099, 743.0], [196.031296, 373.0], [253.001495, 399.0], [263.081085, 354.0], [281.080109, 512.0], [281.088104, 404.0], [341.108093, 547.0], [341.111115, 399.0], [341.114014, 873.0], [383.118103, 455.0], [383.124298, 339.0], [383.124298, 404.0], [384.123413, 436.0], [425.135712, 380.0], [443.139313, 307.0], [443.145996, 320.0], [503.157715, 455.0], [503.161285, 329.0], [503.161285, 563.0], [545.134827, 395.0], [545.175598, 404.0], [545.175598, 427.0], [545.179321, 367.0], [546.181519, 427.0], [587.17511, 474.0], [587.179016, 344.0], [587.186707, 329.0], [588.192078, 354.0], [588.199829, 367.0], [605.184998, 316.0], [665.200378, 670.0], [665.216675, 329.0], [701.165222, 446.0], [701.177795, 354.0], [701.182007, 367.0], [701.182007, 749.0], [701.19458, 442.0], [701.19458, 455.0], [701.198914, 459.0], [701.198914, 506.0], [701.215698, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 59.9575 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.959000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:2147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340508", "EXTRACTSCAN": "18969", "SCANS": "18969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-6930000000-0bb411af89c2323bce3d"}, "peaks": [[59.012402, 84.0], [68.049301, 38.0], [73.028, 34.0], [74.0233, 42.0], [78.957497, 999.0], [79.955803, 129.0], [80.963699, 72.0], [87.923698, 69.0], [96.958603, 187.0], [96.968002, 825.0], [101.022697, 55.0], [103.918701, 159.0], [104.926201, 35.0], [112.039001, 98.0], [116.927002, 42.0], [117.0177, 286.0], [119.022102, 95.0], [119.0485, 123.0], [120.011299, 45.0], [120.903397, 50.0], [124.005699, 35.0], [128.033493, 41.0], [135.0177, 34.0], [135.029297, 538.0], [135.040298, 40.0], [138.999405, 142.0], [145.096207, 69.0], [146.919601, 55.0], [158.890396, 39.0], [159.893204, 43.0], [161.960693, 46.0], [164.929596, 62.0], [172.915695, 41.0], [180.064804, 433.0], [186.937393, 40.0], [188.952499, 48.0], [197.929794, 88.0], [198.937897, 389.0], [198.964294, 171.0], [199.0065, 276.0], [215.000702, 92.0], [215.970001, 44.0], [216.907593, 38.0], [216.947906, 107.0], [222.407303, 41.0], [258.17981, 44.0], [258.925812, 37.0], [258.957794, 587.0], [259.023712, 331.0], [259.149811, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 210.0894 Da; putative annotation: N/A; putative formula: C11H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340509", "EXTRACTSCAN": "18970", "SCANS": "18970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5913000000-b1386971f5104f7c6b6a"}, "peaks": [[57.033501, 296.0], [59.012798, 406.0], [71.012901, 279.0], [72.992203, 684.0], [73.028603, 747.0], [75.008003, 252.0], [83.012604, 207.0], [85.028397, 537.0], [87.007797, 652.0], [87.044296, 225.0], [95.0494, 259.0], [97.028801, 241.0], [99.044296, 280.0], [101.023499, 377.0], [107.049698, 273.0], [109.028397, 289.0], [109.064903, 206.0], [111.043999, 419.0], [113.023598, 285.0], [113.059601, 268.0], [121.065102, 207.0], [123.043999, 309.0], [123.080597, 237.0], [125.023804, 327.0], [125.060402, 222.0], [127.0392, 197.0], [135.044601, 270.0], [137.059998, 279.0], [139.075806, 232.0], [141.054092, 260.0], [143.033997, 201.0], [149.060104, 301.0], [149.096497, 247.0], [151.039902, 221.0], [153.055496, 254.0], [163.075394, 197.0], [165.055405, 239.0], [165.091095, 301.0], [177.0914, 289.0], [179.070908, 262.0], [179.107407, 232.0], [193.086105, 222.0], [209.080994, 208.0], [219.743393, 536.0], [219.770905, 542.0], [237.113907, 191.0], [329.140686, 406.0], [341.121796, 216.0], [373.122009, 999.0], [373.151794, 960.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 448.2312 Da; putative annotation: N/A; putative formula: C16H33N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:10540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340510", "EXTRACTSCAN": "18971", "SCANS": "18971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-6910100000-56166d56c4dd0179b819"}, "peaks": [[55.911098, 146.0], [58.382599, 112.0], [59.0131, 469.0], [62.400101, 123.0], [67.814201, 144.0], [71.013199, 535.0], [73.028999, 242.0], [76.473801, 157.0], [83.013298, 252.0], [85.029099, 212.0], [85.526802, 155.0], [89.024002, 209.0], [95.962898, 160.0], [101.0243, 999.0], [107.609398, 155.0], [112.985497, 989.0], [113.0243, 516.0], [119.004097, 174.0], [131.035202, 226.0], [151.004593, 178.0], [153.899796, 158.0], [161.0457, 188.0], [163.065094, 167.0], [206.494904, 169.0], [208.323593, 156.0], [215.763504, 169.0], [223.978806, 148.0], [400.386414, 190.0], [450.818604, 218.0], [468.402008, 160.0], [551.27063, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 86.1545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:7019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340511", "EXTRACTSCAN": "18972", "SCANS": "18972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0419200000-c86b7f9120e2e7ea85bd"}, "peaks": [[116.067703, 52.0], [121.027298, 42.0], [127.049698, 47.0], [129.105301, 72.0], [130.0858, 15.0], [130.091095, 22.0], [135.052597, 15.0], [136.047897, 30.0], [137.063004, 26.0], [143.113693, 23.0], [148.046799, 23.0], [149.024796, 82.0], [150.031204, 199.0], [151.033401, 63.0], [163.033203, 33.0], [164.047607, 16.0], [165.057205, 192.0], [168.119095, 25.0], [181.053604, 60.0], [181.098907, 26.0], [195.064499, 191.0], [237.095306, 20.0], [242.188095, 40.0], [256.196198, 51.0], [263.079987, 41.0], [269.085297, 10.0], [283.096405, 75.0], [284.106293, 86.0], [284.140411, 86.0], [299.140015, 11.0], [311.096985, 180.0], [311.116699, 23.0], [328.173615, 23.0], [343.120087, 999.0], [343.150085, 18.0], [345.117615, 24.0], [345.130798, 95.0], [345.14859, 36.0], [385.209015, 163.0], [391.140594, 315.0], [393.155212, 51.0], [399.260193, 389.0], [411.217102, 26.0], [411.271515, 65.0], [429.148499, 112.0], [429.164307, 13.0], [429.188507, 257.0], [429.205811, 53.0], [429.260406, 26.0], [429.273102, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 178.0907 Da; putative annotation: N/A; putative formula: C11H15P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_69_18:scan:2682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340512", "EXTRACTSCAN": "18973", "SCANS": "18973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9700000000-664201f00eae6ce2d260"}, "peaks": [[55.821999, 19.0], [57.033401, 31.0], [59.0126, 451.0], [59.395699, 18.0], [65.038399, 20.0], [66.892502, 203.0], [69.033401, 99.0], [71.012703, 580.0], [71.049004, 22.0], [73.028297, 287.0], [81.033401, 78.0], [83.049103, 105.0], [85.028397, 65.0], [92.904198, 17.0], [92.926903, 148.0], [95.049103, 67.0], [96.926598, 32.0], [97.028503, 226.0], [99.044098, 64.0], [101.0597, 108.0], [109.064903, 119.0], [111.044296, 18.0], [111.080498, 90.0], [113.096199, 138.0], [115.0392, 39.0], [123.080704, 83.0], [127.039398, 18.0], [129.054993, 19.0], [134.954193, 17.0], [135.080704, 85.0], [137.059998, 150.0], [143.107101, 32.0], [145.049896, 999.0], [149.096405, 19.0], [149.391907, 17.0], [150.886093, 24.0], [155.070908, 25.0], [165.091293, 18.0], [177.127899, 97.0], [178.099304, 30.0], [179.071106, 25.0], [195.138397, 24.0], [199.395401, 17.0], [209.082001, 21.0], [222.0383, 17.0], [279.196411, 25.0], [293.086395, 19.0], [323.185608, 109.0], [339.060394, 17.0], [341.196686, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 251.8648 Da; putative annotation: N/A; putative formula: C6H4O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:4213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340513", "EXTRACTSCAN": "18974", "SCANS": "18974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ta-4790000000-34b94b4242ee785698e1"}, "peaks": [[44.994598, 34.0], [55.025799, 34.0], [58.002701, 34.0], [59.0121, 198.0], [71.011902, 159.0], [72.007797, 79.0], [72.988998, 34.0], [85.024803, 34.0], [86.023003, 283.0], [87.005997, 79.0], [89.023201, 79.0], [97.035103, 40.0], [99.012199, 34.0], [99.736504, 34.0], [100.032898, 40.0], [101.026299, 159.0], [102.011902, 40.0], [109.021103, 34.0], [110.025597, 79.0], [111.005096, 34.0], [113.025002, 119.0], [116.031502, 40.0], [117.026703, 34.0], [119.028297, 119.0], [125.023399, 79.0], [128.031693, 198.0], [129.017899, 40.0], [130.048004, 34.0], [130.675293, 34.0], [131.029007, 40.0], [143.035706, 34.0], [146.046494, 40.0], [156.989899, 79.0], [161.044601, 734.0], [173.019501, 40.0], [216.683899, 34.0], [217.002594, 999.0], [221.428406, 34.0], [222.6996, 34.0], [223.091995, 34.0], [230.057907, 34.0], [233.077606, 34.0], [245.080307, 34.0], [248.077194, 932.0], [278.095215, 34.0], [290.080414, 119.0], [307.166199, 34.0], [308.115204, 79.0], [311.303192, 34.0], [413.055389, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 576.1916 Da; putative annotation: N/A; putative formula: C22H32N4O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340514", "EXTRACTSCAN": "18975", "SCANS": "18975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-8943001000-d516521a437f5640009a"}, "peaks": [[51.6819, 180.0], [52.257, 167.0], [56.331501, 175.0], [59.0126, 608.0], [61.691002, 189.0], [64.318001, 206.0], [64.355003, 169.0], [71.012604, 514.0], [73.028297, 432.0], [85.028397, 226.0], [87.007797, 234.0], [89.0233, 583.0], [99.790199, 181.0], [101.0233, 999.0], [102.3479, 170.0], [111.022598, 179.0], [113.023399, 674.0], [131.033707, 244.0], [161.044998, 398.0], [162.514694, 184.0], [179.055496, 300.0], [193.071503, 738.0], [221.011002, 902.0], [221.025299, 632.0], [224.860703, 160.0], [238.386902, 168.0], [326.782288, 191.0], [330.63501, 198.0], [355.126007, 576.0], [371.997192, 253.0], [384.331909, 185.0], [409.313385, 187.0], [565.01593, 200.0], [679.231018, 489.0], [685.09198, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Arabidopsis-6-456-4-R_IR02_rerun_192:scan:4970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340515", "EXTRACTSCAN": "18976", "SCANS": "18976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2090000000-36a96ec2babebb7be43a"}, "peaks": [[50.4104, 16.0], [51.246799, 16.0], [56.0653, 17.0], [56.631401, 19.0], [71.012299, 42.0], [75.007401, 297.0], [89.023003, 38.0], [101.0233, 23.0], [113.023598, 32.0], [115.038902, 47.0], [151.160294, 22.0], [169.158493, 21.0], [237.061295, 285.0], [295.047211, 81.0], [295.103485, 999.0], [295.229401, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 68.0263 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B5:scan:125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340516", "EXTRACTSCAN": "18977", "SCANS": "18977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05d0-7930000000-bf362560f86f7c39a33c"}, "peaks": [[57.033901, 272.0], [59.0131, 829.0], [61.587898, 99.0], [69.033798, 153.0], [71.013199, 331.0], [71.0494, 138.0], [72.992302, 144.0], [73.0289, 184.0], [75.008202, 259.0], [85.029099, 270.0], [87.0084, 430.0], [87.044899, 488.0], [95.050102, 166.0], [97.065498, 139.0], [99.044998, 265.0], [111.044998, 136.0], [115.040001, 188.0], [115.076897, 259.0], [125.060699, 330.0], [125.097397, 569.0], [141.092407, 244.0], [145.845993, 130.0], [149.096893, 173.0], [151.039902, 154.0], [154.445007, 136.0], [159.102905, 220.0], [165.962997, 210.0], [169.051102, 317.0], [171.0672, 187.0], [171.103302, 634.0], [171.373703, 148.0], [173.082504, 141.0], [185.118301, 134.0], [187.098404, 284.0], [187.134201, 312.0], [193.087494, 360.0], [213.0784, 177.0], [213.113297, 168.0], [231.087906, 542.0], [231.123795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 238.0878 Da; putative annotation: N/A; putative formula: C9H18O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_RA6_01_8355:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340517", "EXTRACTSCAN": "18978", "SCANS": "18978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0941100000-52b109f644d2d3fb4600"}, "peaks": [[89.027496, 104.0], [113.028, 158.0], [119.035202, 57.0], [125.022102, 22.0], [131.037903, 81.0], [136.505295, 47.0], [141.0233, 93.0], [141.095306, 24.0], [159.036301, 25.0], [161.0177, 43.0], [161.044601, 120.0], [176.042206, 79.0], [177.778198, 38.0], [178.836502, 26.0], [178.881805, 61.0], [179.056305, 999.0], [191.070297, 29.0], [194.056595, 95.0], [209.082901, 419.0], [221.068298, 563.0], [263.092102, 42.0], [281.088715, 26.0], [323.109314, 81.0], [324.101501, 34.0], [341.112213, 94.0], [383.114899, 164.0], [383.154999, 42.0], [425.135986, 91.0], [485.155701, 232.0], [486.154602, 35.0], [695.267029, 35.0], [740.233215, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 534.3409 Da; putative annotation: N/A; putative formula: C28H54O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:12016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340518", "EXTRACTSCAN": "18979", "SCANS": "18979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9811000000-2ed1005df918c1ff0191"}, "peaks": [[51.787399, 112.0], [55.494999, 108.0], [59.013199, 715.0], [71.013298, 740.0], [73.0289, 227.0], [85.029099, 326.0], [89.0242, 683.0], [91.912903, 217.0], [101.024399, 999.0], [102.795197, 140.0], [111.009003, 152.0], [112.985802, 259.0], [113.024498, 654.0], [131.475906, 147.0], [131.714706, 122.0], [161.045898, 258.0], [169.014999, 135.0], [172.697906, 127.0], [187.742294, 124.0], [211.534302, 145.0], [225.517899, 131.0], [237.419006, 124.0], [241.653793, 136.0], [245.066696, 121.0], [311.47049, 127.0], [375.023712, 148.0], [396.737305, 134.0], [553.791809, 142.0], [667.388916, 191.0], [711.758423, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304734 Aristolochic acid C (delta mass: 45.0097 Da; putative annotation: N/A; putative formula: CH4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_77:scan:44909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340519", "EXTRACTSCAN": "18980", "SCANS": "18980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0049000000-24192cd508c76eba37aa"}, "peaks": [[281.042114, 572.0], [298.0672, 323.0], [300.924011, 81.0], [325.033203, 999.0], [326.033691, 606.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 17.995 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085025:PPL_Blank_2_neg:scan:1386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340520", "EXTRACTSCAN": "18981", "SCANS": "18981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-463f6591453643cafe34"}, "peaks": [[79.994499, 10.0], [83.016502, 63.0], [84.995003, 24.0], [108.946999, 10.0], [123.032402, 29.0], [125.010902, 11.0], [130.931793, 15.0], [139.0578, 13.0], [141.035904, 27.0], [142.935898, 17.0], [158.915695, 17.0], [159.039795, 364.0], [163.048294, 48.0], [165.0634, 58.0], [166.927002, 14.0], [169.020493, 25.0], [183.067001, 59.0], [186.925995, 16.0], [191.032394, 17.0], [206.9254, 14.0], [209.036499, 999.0], [227.001694, 21.0], [227.040207, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 866.4682 Da; putative annotation: N/A; putative formula: C46H66N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1045.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340521", "EXTRACTSCAN": "18982", "SCANS": "18982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6900000010-a91c7dd1a2e88f2fc135"}, "peaks": [[72.991898, 16.0], [73.028603, 61.0], [81.0336, 13.0], [83.012703, 89.0], [85.028503, 296.0], [87.007698, 53.0], [89.023399, 864.0], [89.028297, 13.0], [89.0298, 23.0], [95.012802, 161.0], [97.028503, 59.0], [98.1632, 15.0], [99.007599, 34.0], [99.0438, 18.0], [101.015503, 12.0], [101.023399, 544.0], [111.007797, 16.0], [112.015198, 14.0], [113.023399, 999.0], [116.177597, 13.0], [119.033997, 190.0], [125.023598, 96.0], [131.034195, 107.0], [137.023499, 12.0], [142.026505, 94.0], [143.034195, 210.0], [149.044601, 82.0], [155.033707, 18.0], [161.0448, 350.0], [179.037903, 15.0], [179.055405, 168.0], [217.071198, 18.0], [225.127594, 20.0], [256.54129, 10.0], [479.353912, 49.0], [492.15921, 11.0], [523.371521, 21.0], [571.36377, 17.0], [589.410522, 13.0], [677.424683, 67.0], [689.424622, 15.0], [703.414612, 16.0], [707.432129, 24.0], [721.440979, 62.0], [733.428101, 40.0], [751.47467, 10.0], [839.480774, 121.0], [883.481079, 435.0], [895.465576, 12.0], [1045.524902, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:1 (delta mass: 446.3571 Da; putative annotation: N/A; putative formula: C21H46N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1009.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_E_Hilic_Neg:scan:4373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340522", "EXTRACTSCAN": "18983", "SCANS": "18983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0390060000-b524765d9a28fa377944"}, "peaks": [[108.531898, 11.0], [111.405197, 13.0], [113.003304, 12.0], [115.148804, 11.0], [116.056999, 15.0], [120.076302, 11.0], [120.7705, 11.0], [120.9813, 13.0], [122.396004, 21.0], [131.930099, 13.0], [139.192001, 13.0], [139.596802, 12.0], [139.781799, 13.0], [156.141403, 16.0], [162.865799, 15.0], [173.407196, 276.0], [177.231796, 17.0], [194.5298, 14.0], [203.681595, 16.0], [216.976807, 16.0], [225.231003, 15.0], [229.204803, 18.0], [233.867096, 16.0], [237.040298, 17.0], [281.247009, 999.0], [299.257385, 153.0], [308.914612, 19.0], [326.211914, 22.0], [389.641205, 21.0], [461.407288, 20.0], [563.50177, 916.0], [598.663818, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 76.0166 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092114:Chabo_14_neg:scan:1940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340523", "EXTRACTSCAN": "18984", "SCANS": "18984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0689500000-f78c62a26ff98a8ebd7d"}, "peaks": [[97.029198, 66.0], [109.029701, 70.0], [109.066002, 91.0], [111.045303, 154.0], [113.024597, 83.0], [123.045502, 89.0], [125.024597, 60.0], [125.060799, 64.0], [135.081696, 90.0], [137.060898, 138.0], [147.045197, 149.0], [151.076706, 76.0], [163.076401, 206.0], [175.076508, 220.0], [177.0923, 87.0], [189.092606, 110.0], [201.0923, 60.0], [203.1082, 64.0], [215.108093, 65.0], [243.103302, 74.0], [243.138794, 73.0], [245.118698, 240.0], [255.066803, 79.0], [255.139801, 60.0], [257.118805, 487.0], [259.134613, 63.0], [259.171387, 60.0], [271.133789, 67.0], [277.144806, 64.0], [287.092804, 104.0], [287.129089, 154.0], [287.165405, 149.0], [289.145111, 72.0], [299.129089, 333.0], [301.181305, 64.0], [303.160095, 60.0], [319.154785, 115.0], [319.192291, 121.0], [331.083313, 92.0], [331.119995, 118.0], [331.155487, 982.0], [345.170807, 80.0], [363.107788, 81.0], [363.144989, 150.0], [363.181885, 302.0], [363.219086, 125.0], [375.145905, 93.0], [407.1315, 164.0], [407.170593, 999.0], [407.21109, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 792.4671 Da; putative annotation: N/A; putative formula: C54H65O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "941.513000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096986_n:scan:1642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340524", "EXTRACTSCAN": "18985", "SCANS": "18985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9601000000-30f8a924b2979a5e1424"}, "peaks": [[52.848301, 224.0], [58.889702, 272.0], [59.012299, 999.0], [61.647301, 210.0], [71.012299, 390.0], [82.894997, 250.0], [85.027603, 273.0], [89.023003, 329.0], [92.115303, 290.0], [98.085403, 225.0], [99.428001, 270.0], [106.333702, 240.0], [113.022903, 465.0], [115.039703, 311.0], [123.805397, 258.0], [131.033707, 307.0], [143.033905, 374.0], [156.113205, 262.0], [163.060196, 259.0], [166.898804, 238.0], [299.917694, 285.0], [327.881714, 294.0], [361.136993, 294.0], [746.410828, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 88.989 Da; putative annotation: N/A; putative formula: H-1N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_Blank02:scan:45156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340525", "EXTRACTSCAN": "18986", "SCANS": "18986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-0090000000-007a9fec3af0da89bcf7"}, "peaks": [[194.017197, 451.0], [205.986801, 383.0], [208.000595, 293.0], [208.404007, 338.0], [210.001099, 537.0], [212.025101, 364.0], [212.027405, 391.0], [212.034302, 473.0], [213.037201, 214.0], [223.994598, 488.0], [223.994598, 518.0], [226.008408, 300.0], [226.017899, 466.0], [228.023895, 477.0], [228.026306, 391.0], [229.027893, 999.0], [230.024307, 567.0], [230.767105, 131.0], [244.018799, 511.0], [254.006607, 443.0], [256.021088, 458.0], [272.869507, 233.0], [274.01239, 503.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 244.0947 Da; putative annotation: N/A; putative formula: C11H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340526", "EXTRACTSCAN": "18987", "SCANS": "18987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-9266fd5f23e8f9113c5c"}, "peaks": [[54.4505, 21.0], [56.315498, 23.0], [62.063801, 21.0], [65.039803, 27.0], [67.018997, 232.0], [74.700897, 24.0], [78.9589, 23.0], [88.430801, 27.0], [91.457298, 42.0], [91.463203, 84.0], [95.014, 34.0], [97.029602, 37.0], [108.021599, 74.0], [109.029602, 419.0], [121.0299, 45.0], [123.008904, 66.0], [123.045403, 60.0], [124.0168, 82.0], [125.024803, 85.0], [134.037506, 32.0], [135.045898, 25.0], [136.0168, 44.0], [137.024506, 999.0], [138.032104, 175.0], [146.037903, 80.0], [149.024902, 36.0], [150.031998, 46.0], [151.0401, 39.0], [152.011597, 479.0], [153.019699, 111.0], [154.026093, 33.0], [163.039902, 30.0], [164.048599, 46.0], [165.019501, 873.0], [165.056, 43.0], [166.027405, 962.0], [166.041504, 32.0], [167.035202, 445.0], [179.035507, 123.0], [179.071701, 114.0], [180.043106, 185.0], [181.050903, 896.0], [187.9841, 34.0], [195.030807, 69.0], [228.064102, 105.0], [235.061493, 84.0], [279.69339, 37.0], [289.072205, 56.0], [346.412292, 31.0], [396.738586, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 351.035 Da; putative annotation: N/A; putative formula: C14H5N7O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4E:scan:3880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340527", "EXTRACTSCAN": "18988", "SCANS": "18988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-3232910000-03f83cad9347b7a63ef8"}, "peaks": [[52.678299, 36.0], [56.4748, 33.0], [58.226398, 33.0], [59.069698, 40.0], [78.958702, 432.0], [85.704102, 35.0], [110.623703, 33.0], [116.971901, 36.0], [123.366898, 39.0], [133.795395, 40.0], [134.0466, 86.0], [173.4543, 43.0], [173.462097, 78.0], [179.031998, 39.0], [181.105698, 35.0], [198.917892, 52.0], [201.456497, 37.0], [203.919098, 41.0], [211.000793, 220.0], [211.804398, 39.0], [240.927704, 75.0], [261.756409, 38.0], [291.849304, 38.0], [294.938812, 78.0], [312.949097, 297.0], [346.055298, 133.0], [428.325806, 42.0], [429.992798, 163.0], [448.003815, 999.0], [490.013489, 305.0], [520.024902, 170.0], [580.046082, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 104.0627 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_046:scan:1651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340528", "EXTRACTSCAN": "18989", "SCANS": "18989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-5920000000-7f9c0fa9c1f1b00585cb"}, "peaks": [[55.0177, 149.0], [57.0336, 633.0], [58.029099, 294.0], [59.012798, 633.0], [69.033501, 175.0], [71.0131, 237.0], [72.992203, 379.0], [73.028603, 182.0], [81.069901, 194.0], [83.049004, 263.0], [85.028198, 213.0], [95.049202, 254.0], [96.044899, 177.0], [97.028297, 375.0], [107.049698, 229.0], [109.028099, 235.0], [109.0653, 362.0], [111.043198, 286.0], [112.039803, 186.0], [121.0644, 456.0], [123.079903, 264.0], [133.065201, 338.0], [135.044006, 169.0], [135.080597, 301.0], [137.059204, 292.0], [147.079803, 764.0], [149.059601, 279.0], [149.097107, 201.0], [151.076996, 171.0], [163.072098, 227.0], [163.111801, 328.0], [165.090805, 640.0], [165.1259, 279.0], [173.096298, 247.0], [178.254196, 303.0], [191.069901, 341.0], [191.107895, 372.0], [192.101196, 168.0], [209.077896, 213.0], [209.117706, 999.0], [253.110794, 460.0], [295.08609, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 680.3782 Da; putative annotation: N/A; putative formula: C47H53O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:4253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340529", "EXTRACTSCAN": "18990", "SCANS": "18990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h91-9600000200-ea5fbf8f29f703ae3a2c"}, "peaks": [[59.012501, 207.0], [68.634804, 157.0], [70.093697, 177.0], [71.012604, 999.0], [71.317299, 205.0], [73.028198, 253.0], [85.028198, 431.0], [89.023003, 202.0], [96.984398, 163.0], [101.0233, 914.0], [113.023201, 648.0], [161.044495, 407.0], [189.726593, 194.0], [242.083298, 187.0], [333.644501, 255.0], [517.183716, 194.0], [795.421021, 523.0], [796.422302, 401.0], [841.425903, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ85_neg_1:scan:697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340530", "EXTRACTSCAN": "18991", "SCANS": "18991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8927000000-227b489986f08d1b1e43"}, "peaks": [[57.033699, 190.0], [59.012798, 387.0], [71.013, 212.0], [72.991997, 386.0], [73.028603, 260.0], [75.008003, 161.0], [80.964104, 159.0], [83.049202, 219.0], [85.028603, 338.0], [87.007797, 471.0], [87.044601, 120.0], [95.0495, 129.0], [97.028503, 151.0], [99.008003, 152.0], [99.044296, 187.0], [109.064903, 149.0], [111.044197, 188.0], [113.0233, 163.0], [115.039299, 145.0], [123.044197, 146.0], [123.080704, 156.0], [125.060097, 293.0], [135.080902, 172.0], [137.059692, 165.0], [137.096695, 156.0], [139.039307, 149.0], [141.054703, 162.0], [149.096207, 132.0], [151.075394, 232.0], [151.112793, 195.0], [153.055695, 129.0], [165.055801, 143.0], [165.092194, 117.0], [167.070694, 153.0], [177.091507, 208.0], [195.102493, 237.0], [221.117996, 142.0], [221.450195, 160.0], [239.090393, 174.0], [239.131302, 150.0], [257.104309, 124.0], [283.081299, 235.0], [283.118011, 211.0], [301.093109, 182.0], [301.12619, 290.0], [327.072388, 211.0], [327.110107, 206.0], [345.075195, 844.0], [345.122589, 999.0], [345.160187, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rauwolscine CollisionEnergy:102040 (delta mass: 50.0276 Da; putative annotation: N/A; putative formula: C3H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:4162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340531", "EXTRACTSCAN": "18992", "SCANS": "18992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0109100000-752a4e4cfbc32d986982"}, "peaks": [[135.082596, 92.0], [138.459503, 24.0], [152.821899, 33.0], [153.642105, 25.0], [154.0439, 30.0], [179.108002, 28.0], [182.381104, 29.0], [191.108398, 147.0], [198.936096, 35.0], [223.460403, 25.0], [240.153397, 33.0], [257.154114, 32.0], [281.194794, 28.0], [286.899689, 30.0], [299.203094, 29.0], [302.15451, 76.0], [309.187805, 62.0], [313.220612, 54.0], [327.196899, 70.0], [353.177612, 999.0], [371.18811, 590.0], [385.239685, 333.0], [403.25769, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 824.4569 Da; putative annotation: N/A; putative formula: C44H72O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:3491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340532", "EXTRACTSCAN": "18993", "SCANS": "18993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9410000000-65e420610bb80aa51bc3"}, "peaks": [[71.0121, 822.0], [73.027702, 111.0], [75.007301, 263.0], [75.487099, 94.0], [83.012299, 114.0], [85.027901, 999.0], [86.401703, 101.0], [87.007202, 137.0], [89.022903, 635.0], [94.521698, 106.0], [95.012199, 233.0], [99.007004, 306.0], [101.022903, 476.0], [113.022797, 528.0], [119.0336, 158.0], [131.033295, 202.0], [143.033493, 160.0], [161.044403, 340.0], [175.376007, 121.0], [179.054398, 150.0], [213.593307, 116.0], [221.066101, 170.0], [234.511002, 153.0], [309.206604, 117.0], [554.580383, 147.0], [579.273926, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 84.0209 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_3wk_3_of_4_MeOHExt__Run36:scan:873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340533", "EXTRACTSCAN": "18994", "SCANS": "18994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9610000000-0dd4d16893329dabf2b4"}, "peaks": [[57.033001, 33.0], [59.012402, 999.0], [61.987, 28.0], [71.012398, 162.0], [72.991699, 41.0], [73.028, 74.0], [75.007401, 17.0], [79.9561, 15.0], [80.963799, 18.0], [83.012199, 28.0], [85.028, 128.0], [87.0075, 26.0], [97.999496, 35.0], [99.0075, 22.0], [101.023003, 257.0], [103.002296, 144.0], [111.007301, 29.0], [113.023102, 247.0], [115.002296, 28.0], [117.017998, 13.0], [129.018097, 56.0], [131.033798, 17.0], [135.044098, 13.0], [141.017593, 14.0], [145.013107, 215.0], [147.0289, 18.0], [157.013199, 87.0], [175.024399, 14.0], [189.039703, 31.0], [207.0504, 38.0], [217.034897, 70.0], [235.045898, 46.0], [276.111603, 26.0], [276.612, 13.0], [277.002014, 12.0], [277.057587, 54.0], [277.118713, 16.0], [277.156494, 16.0], [277.185089, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 358.3083 Da; putative annotation: N/A; putative formula: C21H42O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:7818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340534", "EXTRACTSCAN": "18995", "SCANS": "18995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0490000000-f516fa6ca74fb5f3026b"}, "peaks": [[58.742001, 34.0], [72.862, 33.0], [161.022995, 35.0], [162.031006, 327.0], [163.038605, 38.0], [165.796707, 34.0], [190.026306, 235.0], [205.050003, 999.0], [205.068207, 69.0], [255.234894, 56.0], [259.524811, 40.0], [271.958099, 40.0], [279.086914, 92.0], [283.263092, 148.0], [489.325287, 56.0], [551.199585, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 624.5006 Da; putative annotation: N/A; putative formula: C37H65N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E10_Bell_pepper:scan:3074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340535", "EXTRACTSCAN": "18996", "SCANS": "18996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4692000000-763a2efb2bd21ef52abd"}, "peaks": [[61.987598, 36.0], [68.995003, 58.0], [78.9589, 856.0], [94.326797, 26.0], [96.969902, 245.0], [99.081398, 97.0], [100.960999, 37.0], [112.986099, 121.0], [125.097397, 150.0], [127.113503, 99.0], [139.113205, 223.0], [144.992706, 25.0], [152.996902, 340.0], [155.107803, 29.0], [171.103806, 910.0], [183.139893, 53.0], [183.698395, 29.0], [187.098404, 39.0], [211.135498, 369.0], [223.003494, 125.0], [229.144699, 254.0], [241.013306, 872.0], [255.234497, 999.0], [259.024414, 60.0], [329.234894, 875.0], [441.032196, 31.0], [490.939606, 31.0], [726.269775, 33.0], [883.512573, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 44.0367 Da; putative annotation: N/A; putative formula: CH4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0094_3:scan:4583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340536", "EXTRACTSCAN": "18997", "SCANS": "18997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-4900000000-31637e4cd875010533aa"}, "peaks": [[51.730598, 22.0], [52.054501, 20.0], [59.012501, 40.0], [60.462799, 21.0], [67.070099, 24.0], [72.007797, 73.0], [72.991798, 33.0], [74.023499, 54.0], [75.0075, 417.0], [76.042801, 23.0], [76.866096, 22.0], [78.0271, 23.0], [85.028099, 37.0], [87.0075, 363.0], [96.098099, 20.0], [99.0075, 24.0], [100.986801, 263.0], [104.033997, 999.0], [104.037102, 15.0], [109.153503, 21.0], [109.552498, 22.0], [118.997398, 272.0], [129.013397, 26.0], [129.017899, 165.0], [130.0495, 23.0], [130.849701, 23.0], [133.281204, 23.0], [146.020203, 25.0], [147.028702, 83.0], [148.704102, 29.0], [150.092102, 79.0], [165.039398, 488.0], [209.091293, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 100.0163 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340537", "EXTRACTSCAN": "18998", "SCANS": "18998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9510000000-6e5665a8ab7e37c66f4e"}, "peaks": [[55.3568, 62.0], [59.012798, 211.0], [69.033699, 105.0], [71.012802, 218.0], [72.545898, 59.0], [73.028503, 207.0], [75.007698, 999.0], [81.0336, 157.0], [83.012604, 204.0], [85.028297, 117.0], [87.007401, 247.0], [89.0233, 72.0], [97.028397, 198.0], [99.007698, 223.0], [101.023499, 348.0], [110.043098, 62.0], [111.006897, 81.0], [111.655502, 71.0], [113.023399, 158.0], [124.552498, 67.0], [125.022903, 303.0], [127.002998, 68.0], [141.018402, 132.0], [153.018494, 176.0], [159.028793, 261.0], [167.0345, 117.0], [167.9673, 72.0], [185.045502, 73.0], [220.946106, 339.0], [247.137802, 68.0], [293.10791, 86.0], [337.102509, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 152.0105 Da; putative annotation: Massbank:PR308154 Gallic acid; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:8479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340538", "EXTRACTSCAN": "18999", "SCANS": "18999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2922000000-89510d1526524e8fe76a"}, "peaks": [[50.192501, 18.0], [50.889999, 18.0], [51.381001, 18.0], [52.355701, 20.0], [53.2715, 19.0], [54.480099, 19.0], [56.854599, 21.0], [57.761299, 22.0], [59.0131, 34.0], [72.327698, 22.0], [77.280899, 27.0], [83.049797, 66.0], [89.1064, 26.0], [89.711601, 29.0], [90.831398, 24.0], [108.513397, 27.0], [108.610703, 26.0], [109.029602, 36.0], [117.055901, 25.0], [121.029404, 78.0], [123.008698, 46.0], [125.0243, 192.0], [147.044907, 30.0], [151.003494, 31.0], [168.0065, 48.0], [169.014099, 999.0], [170.017303, 64.0], [179.034103, 31.0], [190.960007, 28.0], [205.086807, 203.0], [211.024902, 115.0], [241.035294, 54.0], [286.69281, 33.0], [300.998596, 36.0], [301.056488, 270.0], [327.12381, 167.0], [328.127014, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 820.3727 Da; putative annotation: 4-[(7R,11S,14S,16R)-14-[(4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-7,11-dimethyl-2-oxapentacyclo[8.8.0.0,.0,?.0,?]octadec-5-en-6-yl]-2,5-dihydrofuran-2-one; putative formula: C42H60O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:3251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340539", "EXTRACTSCAN": "19000", "SCANS": "19000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-6910000000-fdd4ac59bec4159f211f"}, "peaks": [[69.034798, 17.0], [71.013901, 495.0], [71.017403, 16.0], [73.029503, 42.0], [75.760696, 17.0], [76.416901, 17.0], [81.0345, 18.0], [83.013802, 32.0], [85.029602, 63.0], [87.008797, 26.0], [89.018898, 35.0], [89.024498, 828.0], [89.028702, 19.0], [91.458199, 58.0], [91.464203, 37.0], [91.691002, 18.0], [97.029701, 47.0], [98.037598, 22.0], [101.024399, 214.0], [113.024597, 78.0], [119.0354, 46.0], [124.356598, 20.0], [125.0243, 191.0], [129.476196, 20.0], [131.035095, 237.0], [143.035294, 21.0], [149.045593, 368.0], [162.856201, 19.0], [167.092804, 24.0], [167.096603, 12.0], [167.107803, 999.0], [167.122406, 23.0], [191.055801, 138.0], [214.335403, 21.0], [233.066803, 44.0], [251.204498, 25.0], [293.087585, 260.0], [326.665405, 20.0], [339.643005, 25.0], [370.903015, 19.0], [480.898102, 24.0], [527.167419, 25.0], [585.487488, 24.0], [616.231323, 24.0], [731.689392, 21.0], [905.953674, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 532.1644 Da; putative annotation: (4S,5Z,6S)-4-(2-Methoxy-2-oxoethyl)-5-[2-[(Z)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid; putative formula: C26H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H3:scan:82", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340540", "EXTRACTSCAN": "19001", "SCANS": "19001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kii-9502110000-f548c391fc666b0ebc45"}, "peaks": [[59.013199, 328.0], [71.013397, 238.0], [72.280899, 202.0], [89.0243, 999.0], [92.596199, 223.0], [94.527199, 211.0], [101.0243, 437.0], [113.6399, 231.0], [125.024902, 387.0], [179.057297, 276.0], [302.185486, 271.0], [315.533112, 222.0], [421.646393, 299.0], [506.372101, 259.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 694.3217 Da; putative annotation: N/A; putative formula: C36H46N4O10)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.383000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340541", "EXTRACTSCAN": "19002", "SCANS": "19002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-f479ae4c782ab48f1f5a"}, "peaks": [[67.927299, 16.0], [71.012497, 167.0], [73.028198, 234.0], [81.033302, 17.0], [83.012604, 119.0], [85.028198, 18.0], [87.430099, 15.0], [88.017899, 17.0], [89.023003, 44.0], [95.012703, 21.0], [97.028297, 157.0], [99.0075, 34.0], [101.023102, 999.0], [103.038696, 55.0], [113.022797, 66.0], [115.038597, 61.0], [125.023499, 27.0], [131.033798, 23.0], [143.033905, 171.0], [145.049805, 25.0], [146.311203, 15.0], [161.044601, 994.0], [163.060303, 290.0], [175.494904, 17.0], [205.070999, 121.0], [218.2957, 28.0], [228.240295, 17.0], [247.082397, 313.0], [265.092987, 95.0], [277.088196, 18.0], [290.184998, 18.0], [325.114014, 348.0], [335.554504, 16.0], [377.624603, 17.0], [485.253601, 86.0], [487.342896, 25.0], [751.357788, 39.0], [811.374878, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 103.0482 Da; putative annotation: N/A; putative formula: CH5N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340542", "EXTRACTSCAN": "19003", "SCANS": "19003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-34e6d1667baf024be8d8"}, "peaks": [[51.655998, 11.0], [54.7342, 13.0], [55.9454, 10.0], [70.091103, 12.0], [70.992599, 12.0], [73.979103, 12.0], [78.629898, 11.0], [100.040001, 57.0], [100.429901, 12.0], [105.163803, 11.0], [117.541199, 14.0], [117.724197, 13.0], [124.0401, 12.0], [152.472504, 12.0], [158.562393, 11.0], [168.761597, 12.0], [174.957794, 11.0], [202.078705, 999.0], [202.0961, 17.0], [203.082306, 134.0], [249.397903, 12.0], [259.129791, 66.0], [261.123901, 26.0], [275.126404, 19.0], [305.032501, 16.0], [305.077209, 15.0], [305.115601, 52.0], [305.134796, 25.0], [305.419708, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 256.1097 Da; putative annotation: N/A; putative formula: C16H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A9:scan:1002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340543", "EXTRACTSCAN": "19004", "SCANS": "19004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-4911000000-965ef01cd2d7433252ee"}, "peaks": [[50.234798, 44.0], [52.232201, 53.0], [59.013199, 295.0], [68.150398, 58.0], [71.013397, 353.0], [73.029099, 214.0], [75.008301, 147.0], [82.072197, 57.0], [85.029198, 210.0], [87.008698, 63.0], [87.187897, 67.0], [89.0243, 102.0], [94.4235, 62.0], [95.013397, 77.0], [97.065598, 74.0], [99.008698, 201.0], [101.0243, 433.0], [111.081902, 115.0], [113.024696, 283.0], [125.097603, 238.0], [139.076904, 71.0], [141.092407, 105.0], [141.509399, 67.0], [142.203705, 64.0], [143.036499, 71.0], [145.087006, 66.0], [148.333496, 64.0], [159.103607, 128.0], [161.046005, 301.0], [161.4095, 66.0], [166.026993, 433.0], [171.102905, 190.0], [173.082794, 187.0], [181.050705, 999.0], [183.066605, 156.0], [187.098099, 331.0], [201.078201, 110.0], [201.114899, 126.0], [251.357498, 79.0], [253.417694, 63.0], [258.588013, 57.0], [261.134399, 60.0], [348.324402, 79.0], [371.206787, 483.0], [387.109192, 140.0], [417.162598, 82.0], [417.214203, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 130.0423 Da; putative annotation: N/A; putative formula: C2H6N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340544", "EXTRACTSCAN": "19005", "SCANS": "19005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910000000-9fc9e822758dbabf2a97"}, "peaks": [[57.033699, 391.0], [59.012798, 591.0], [69.0336, 198.0], [71.013, 343.0], [72.992104, 912.0], [73.028503, 999.0], [75.007896, 385.0], [83.013, 325.0], [83.049301, 185.0], [85.028503, 377.0], [87.007797, 599.0], [87.044403, 229.0], [95.049301, 292.0], [97.028603, 602.0], [99.007797, 389.0], [99.044197, 367.0], [101.023399, 374.0], [107.048897, 263.0], [109.028801, 306.0], [109.0653, 198.0], [111.008003, 342.0], [111.044197, 307.0], [113.023499, 462.0], [115.039398, 235.0], [123.044502, 433.0], [125.023102, 226.0], [125.059502, 214.0], [135.044495, 193.0], [137.060196, 434.0], [139.039505, 286.0], [139.075302, 184.0], [147.044006, 231.0], [149.060196, 316.0], [151.039505, 210.0], [153.054504, 297.0], [161.059601, 211.0], [163.075806, 271.0], [165.055099, 213.0], [167.070404, 201.0], [181.050201, 250.0], [187.076004, 204.0], [189.091705, 297.0], [191.070496, 256.0], [203.070801, 235.0], [205.086197, 217.0], [219.102493, 181.0], [219.8517, 449.0], [219.878998, 437.0], [303.16391, 220.0], [471.196686, 715.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 232.0811 Da; putative annotation: N/A; putative formula: C12H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_3:scan:646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340545", "EXTRACTSCAN": "19006", "SCANS": "19006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-6950000000-424bdafebbf7a8b45c84"}, "peaks": [[59.013901, 399.0], [71.013702, 334.0], [73.029297, 140.0], [79.957298, 73.0], [80.917603, 135.0], [80.965103, 74.0], [85.029503, 50.0], [87.008102, 76.0], [89.025101, 999.0], [92.049698, 210.0], [101.022202, 55.0], [111.017899, 58.0], [113.0354, 634.0], [125.023102, 183.0], [127.038597, 308.0], [129.059097, 248.0], [131.038895, 125.0], [133.053894, 299.0], [136.038101, 96.0], [137.059601, 176.0], [142.089203, 65.0], [153.059601, 34.0], [156.099396, 171.0], [163.059296, 192.0], [163.070602, 105.0], [168.063095, 71.0], [174.057999, 72.0], [175.0616, 217.0], [177.024307, 55.0], [182.136002, 184.0], [185.042999, 353.0], [200.0923, 232.0], [219.030899, 526.0], [219.0513, 81.0], [219.078293, 789.0], [241.062805, 212.0], [241.129303, 85.0], [271.174011, 135.0], [323.119812, 196.0], [383.106812, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 154.027 Da; putative annotation: N/A; putative formula: C2H3N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340546", "EXTRACTSCAN": "19007", "SCANS": "19007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6952000000-b124aa23034453bee9c2"}, "peaks": [[59.012798, 352.0], [61.9874, 669.0], [71.012604, 374.0], [73.028503, 237.0], [79.0224, 95.0], [89.0233, 194.0], [101.0233, 271.0], [101.712097, 127.0], [113.023102, 159.0], [114.055298, 134.0], [115.038498, 126.0], [128.034103, 270.0], [150.7715, 125.0], [163.060394, 999.0], [167.0457, 132.0], [186.076904, 142.0], [201.064499, 136.0], [204.708496, 136.0], [221.509399, 232.0], [255.121094, 114.0], [264.098694, 451.0], [289.093689, 558.0], [335.09259, 203.0], [335.13501, 232.0], [335.1745, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 116.0346 Da; putative annotation: N/A; putative formula: C2H4N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_68:scan:3239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340547", "EXTRACTSCAN": "19008", "SCANS": "19008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0091000000-9259d4dcff76f28be954"}, "peaks": [[167.465607, 74.0], [183.983704, 361.0], [200.974503, 719.0], [227.969299, 838.0], [227.988495, 74.0], [255.0047, 999.0], [255.012299, 596.0], [256.015686, 515.0], [299.99939, 316.0], [304.746399, 74.0], [344.002106, 631.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 118.0629 Da; putative annotation: N/A; putative formula: C5H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:1331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340548", "EXTRACTSCAN": "19009", "SCANS": "19009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9800000000-a1439cb5414132f85f02"}, "peaks": [[71.012199, 999.0], [73.027802, 334.0], [85.027802, 712.0], [92.050499, 202.0], [97.4562, 171.0], [99.466904, 173.0], [101.022903, 924.0], [104.322701, 165.0], [111.194, 163.0], [113.022697, 269.0], [124.344498, 173.0], [129.226807, 186.0], [161.043793, 697.0], [235.083206, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380362-01!1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 160.0369 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:9824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340549", "EXTRACTSCAN": "19010", "SCANS": "19010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-7923000000-3b0a8fec98c1e0e27c43"}, "peaks": [[59.013, 150.0], [68.127701, 115.0], [70.447304, 121.0], [71.0131, 126.0], [72.9925, 223.0], [76.7314, 132.0], [79.791, 125.0], [80.243896, 130.0], [83.049698, 303.0], [83.131798, 117.0], [83.962898, 111.0], [86.353699, 114.0], [86.699997, 126.0], [89.023804, 645.0], [90.523102, 116.0], [91.912498, 143.0], [121.029404, 513.0], [125.0242, 238.0], [126.924004, 153.0], [153.355194, 146.0], [161.025299, 142.0], [163.497101, 133.0], [165.055298, 999.0], [168.358994, 150.0], [169.014099, 403.0], [179.071304, 492.0], [205.086899, 579.0], [217.245605, 145.0], [248.3806, 147.0], [270.808807, 150.0], [300.0289, 174.0], [302.941803, 142.0], [327.124512, 421.0], [327.304413, 154.0], [345.135193, 363.0], [350.370087, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 364.2257 Da; putative annotation: N/A; putative formula: C14H32N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:16:scan:3427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340550", "EXTRACTSCAN": "19011", "SCANS": "19011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6900000000-bac1aa4530e0b62dad1c"}, "peaks": [[71.014099, 490.0], [85.030197, 75.0], [87.009499, 81.0], [89.0252, 999.0], [101.025497, 586.0], [113.025597, 255.0], [119.036003, 421.0], [142.784897, 64.0], [143.035202, 131.0], [159.214996, 68.0], [161.044907, 253.0], [174.9543, 99.0], [179.054001, 476.0], [268.508606, 76.0], [379.061401, 69.0], [518.015625, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 232.0353 Da; putative annotation: N/A; putative formula: CH4N12OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:1:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340551", "EXTRACTSCAN": "19012", "SCANS": "19012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9040000000-b868c1737f31b5dd1e10"}, "peaks": [[78.959503, 430.0], [96.970497, 999.0], [138.980392, 64.0], [168.989502, 41.0], [199.000397, 20.0], [231.027298, 306.0], [259.022491, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 121.8092 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.855000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:5316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340552", "EXTRACTSCAN": "19013", "SCANS": "19013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-2895000000-f69828c0c69a50baadc9"}, "peaks": [[59.012402, 33.0], [61.987099, 16.0], [71.012604, 26.0], [81.033302, 75.0], [83.012497, 62.0], [95.048897, 116.0], [96.958801, 89.0], [97.028297, 38.0], [99.0438, 38.0], [123.0439, 147.0], [124.047401, 20.0], [125.014503, 17.0], [125.023399, 258.0], [137.023407, 22.0], [137.059692, 130.0], [139.039398, 21.0], [152.917297, 16.0], [165.055099, 44.0], [167.034195, 403.0], [168.037094, 61.0], [169.013397, 141.0], [176.927902, 60.0], [179.033798, 50.0], [180.912201, 28.0], [181.050003, 23.0], [193.049301, 18.0], [194.939301, 31.0], [209.045105, 999.0], [210.048706, 226.0], [211.024597, 23.0], [211.050095, 30.0], [213.014206, 97.0], [221.044495, 29.0], [239.056, 124.0], [240.059204, 25.0], [241.035507, 44.0], [244.916199, 16.0], [260.872589, 21.0], [262.926788, 26.0], [301.056885, 18.0], [302.896912, 46.0], [303.898285, 16.0], [312.844208, 256.0], [313.843903, 39.0], [314.841614, 21.0], [329.088013, 317.0], [330.092102, 102.0], [330.854187, 185.0], [330.892395, 39.0], [331.063812, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 320.0297 Da; putative annotation: N/A; putative formula: C11H13O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340553", "EXTRACTSCAN": "19014", "SCANS": "19014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxs-4590000000-9d5060907cc93b16af88"}, "peaks": [[71.012604, 232.0], [72.992203, 18.0], [73.028297, 47.0], [83.012604, 29.0], [85.028297, 152.0], [87.008003, 18.0], [89.023201, 482.0], [99.007599, 431.0], [99.044098, 46.0], [101.0233, 247.0], [103.039299, 17.0], [113.023201, 256.0], [116.928001, 22.0], [119.033798, 59.0], [125.023399, 54.0], [129.018997, 22.0], [130.086304, 198.0], [131.033905, 121.0], [143.033798, 38.0], [149.044601, 203.0], [159.029099, 18.0], [161.044693, 200.0], [163.060593, 19.0], [172.097305, 19.0], [175.038895, 28.0], [191.018799, 28.0], [191.055405, 142.0], [193.050095, 17.0], [209.029694, 45.0], [209.117996, 315.0], [210.121506, 38.0], [227.128998, 40.0], [237.055801, 16.0], [252.043198, 21.0], [253.050705, 999.0], [253.093094, 49.0], [268.037415, 79.0], [269.045685, 979.0], [270.049103, 168.0], [271.054504, 16.0], [289.105194, 17.0], [295.0979, 55.0], [299.055695, 41.0], [307.176788, 99.0], [308.180115, 17.0], [337.002991, 18.0], [431.100311, 52.0], [453.231293, 18.0], [499.183289, 20.0], [499.256195, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 176.0509 Da; putative annotation: N/A; putative formula: C7H12O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_H:scan:786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340554", "EXTRACTSCAN": "19015", "SCANS": "19015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4903000000-e8218f047f25ac4e5fe9"}, "peaks": [[56.392799, 36.0], [56.8134, 41.0], [57.0331, 46.0], [58.907501, 39.0], [59.012402, 589.0], [64.119598, 44.0], [70.915398, 39.0], [71.012299, 74.0], [71.239899, 43.0], [74.0233, 289.0], [89.023201, 60.0], [91.712097, 38.0], [94.9795, 92.0], [100.038902, 116.0], [101.023102, 229.0], [110.0597, 209.0], [116.045303, 419.0], [119.015701, 999.0], [119.033699, 263.0], [138.620804, 45.0], [157.031906, 91.0], [175.042603, 278.0], [178.9832, 63.0], [189.058105, 85.0], [196.994202, 53.0], [202.054199, 116.0], [247.832504, 50.0], [248.4776, 49.0], [287.890015, 55.0], [300.137787, 192.0], [318.148285, 619.0], [341.118988, 97.0], [346.457703, 57.0], [369.112793, 94.0], [378.976593, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 416.1532 Da; putative annotation: N/A; putative formula: C21H20N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340555", "EXTRACTSCAN": "19016", "SCANS": "19016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-1f56825a7c7c12e31682"}, "peaks": [[89.023804, 125.0], [97.028801, 56.0], [100.350403, 37.0], [101.023598, 223.0], [113.024002, 52.0], [119.034401, 91.0], [130.057495, 55.0], [131.034805, 50.0], [161.044693, 422.0], [164.749207, 52.0], [169.212906, 61.0], [173.543198, 999.0], [174.087997, 64.0], [179.055099, 358.0], [188.105804, 56.0], [221.065201, 196.0], [253.056793, 133.0], [281.087585, 67.0], [291.870087, 63.0], [341.109314, 157.0], [415.143188, 217.0], [552.401428, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 59.0372 Da; putative annotation: N/A; putative formula: C2H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:4877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340556", "EXTRACTSCAN": "19017", "SCANS": "19017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9820000000-b5f64dd6dd50c2dd7413"}, "peaks": [[58.028702, 192.0], [58.029202, 283.0], [58.029598, 255.0], [59.012001, 158.0], [59.012501, 443.0], [59.012901, 760.0], [59.013302, 999.0], [59.013802, 786.0], [59.014198, 454.0], [71.012299, 287.0], [71.012901, 520.0], [71.013397, 722.0], [71.014, 611.0], [71.014603, 363.0], [72.9925, 202.0], [72.992996, 185.0], [85.028999, 160.0], [87.008904, 159.0], [96.044296, 177.0], [96.045197, 244.0], [96.046097, 198.0], [100.039101, 298.0], [100.0401, 453.0], [100.041, 439.0], [100.042, 273.0], [114.052803, 178.0], [114.054001, 410.0], [114.055099, 661.0], [114.056297, 703.0], [114.057404, 466.0], [114.058601, 232.0], [123.899399, 228.0], [123.900703, 381.0], [123.902, 448.0], [123.903297, 323.0], [123.904602, 178.0], [126.053902, 163.0], [126.055199, 252.0], [126.056602, 247.0], [130.050903, 167.0], [138.055496, 214.0], [138.057007, 205.0], [156.064697, 219.0], [156.066605, 283.0], [156.068405, 222.0], [222.092697, 326.0], [222.095795, 552.0], [222.098999, 677.0], [222.102097, 501.0], [222.105194, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 61.9646 Da; putative annotation: N/A; putative formula: CH2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340557", "EXTRACTSCAN": "19018", "SCANS": "19018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059g-9500000000-e15dbdad9e66c24a9a3f"}, "peaks": [[59.012402, 999.0], [59.5378, 61.0], [61.987, 116.0], [71.012398, 563.0], [72.9916, 158.0], [73.028099, 113.0], [74.0233, 88.0], [75.007301, 262.0], [78.957497, 292.0], [85.028099, 224.0], [87.007401, 261.0], [89.023003, 786.0], [92.926598, 880.0], [94.923599, 611.0], [96.007896, 106.0], [96.920799, 152.0], [96.958702, 589.0], [96.968201, 245.0], [99.007401, 144.0], [100.038803, 95.0], [101.022903, 419.0], [103.020599, 69.0], [110.070702, 96.0], [112.050102, 67.0], [113.022903, 279.0], [113.034401, 162.0], [114.018303, 100.0], [115.002197, 259.0], [119.0336, 286.0], [124.006203, 439.0], [129.018204, 161.0], [131.033295, 104.0], [135.028503, 163.0], [142.062302, 86.0], [147.046097, 78.0], [149.044403, 99.0], [152.994202, 61.0], [154.061996, 62.0], [161.025208, 196.0], [161.044403, 64.0], [163.042603, 65.0], [165.039597, 72.0], [175.0242, 345.0], [179.054993, 105.0], [193.021301, 60.0], [193.036301, 63.0], [195.050293, 369.0], [211.033401, 94.0], [211.081299, 157.0], [243.018005, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 17.0516 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060149:scan:4449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340558", "EXTRACTSCAN": "19019", "SCANS": "19019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0923000000-52c2eff36a3d072a45e9"}, "peaks": [[99.151604, 21.0], [100.1604, 21.0], [103.117996, 11.0], [111.085999, 20.0], [111.991699, 26.0], [113.004097, 999.0], [114.0467, 429.0], [115.072304, 61.0], [116.058098, 27.0], [117.044403, 37.0], [119.158501, 10.0], [129.025604, 224.0], [130.030899, 130.0], [130.9543, 82.0], [132.050507, 31.0], [152.206406, 12.0], [156.968506, 340.0], [158.030701, 213.0], [158.991394, 27.0], [169.216003, 16.0], [170.092499, 16.0], [175.021393, 236.0], [175.986603, 127.0], [177.031906, 18.0], [182.034607, 20.0], [193.022293, 13.0], [210.210495, 26.0], [233.017105, 11.0], [236.170303, 29.0], [266.209198, 18.0], [269.231201, 32.0], [270.165894, 196.0], [271.214386, 17.0], [285.296112, 85.0], [286.11969, 382.0], [287.192291, 47.0], [310.24411, 140.0], [311.199005, 12.0], [328.094513, 802.0], [329.18689, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384803-01!2,4-dihydroxy-3-[(E)-4-hydroxy-3-methyl-5-(1,2,6-trimethyl-3-oxocyclohexyl)pent-2-enyl]-6-methylbenzaldehyde (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:2558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340559", "EXTRACTSCAN": "19020", "SCANS": "19020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0089000000-ef9e8be70f7edb4c0fa6"}, "peaks": [[177.0914, 32.0], [203.071106, 28.0], [205.086594, 984.0], [369.207001, 17.0], [387.217987, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SEROTONIN (delta mass: 382.2088 Da; putative annotation: N/A; putative formula: C16H30N8O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340560", "EXTRACTSCAN": "19021", "SCANS": "19021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-a0b5d4d42e7ad7756018"}, "peaks": [[53.132702, 91.0], [59.012299, 279.0], [62.924198, 118.0], [112.983902, 121.0], [127.010498, 115.0], [168.725906, 107.0], [175.096802, 999.0], [195.467499, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 365.136 Da; putative annotation: N/A; putative formula: C22H24NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:1781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340561", "EXTRACTSCAN": "19022", "SCANS": "19022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-9520002000-18aa22095ed8f8a7bc0f"}, "peaks": [[53.547699, 82.0], [55.936901, 74.0], [57.717602, 77.0], [58.0284, 116.0], [59.012299, 174.0], [60.167198, 84.0], [63.243999, 78.0], [74.924599, 86.0], [75.851799, 80.0], [78.242996, 81.0], [83.012299, 187.0], [87.007301, 999.0], [91.792999, 147.0], [98.059601, 92.0], [100.039001, 121.0], [101.023499, 145.0], [108.473999, 88.0], [112.040001, 118.0], [113.022797, 191.0], [126.054604, 266.0], [142.049606, 169.0], [168.065506, 170.0], [197.1483, 112.0], [239.662201, 122.0], [290.088287, 560.0], [376.124207, 106.0], [488.959503, 100.0], [673.231812, 634.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 434.2239 Da; putative annotation: N/A; putative formula: C23H34N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-NEB24a:scan:7756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340562", "EXTRACTSCAN": "19023", "SCANS": "19023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-bf0fd1a73f3e4d2cc879"}, "peaks": [[59.012199, 33.0], [71.012199, 17.0], [101.022903, 15.0], [113.022903, 15.0], [117.032997, 30.0], [134.035904, 562.0], [149.059402, 95.0], [160.015198, 59.0], [175.038803, 146.0], [193.049606, 999.0], [277.165894, 26.0], [409.208588, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 184.0343 Da; putative annotation: N/A; putative formula: C4H4N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:4784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340563", "EXTRACTSCAN": "19024", "SCANS": "19024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0932000000-caaaf452e361682538ce"}, "peaks": [[59.013199, 18.0], [71.013298, 23.0], [85.029297, 37.0], [95.013702, 12.0], [113.024399, 143.0], [135.0298, 17.0], [143.034698, 10.0], [161.045593, 16.0], [191.056107, 999.0], [213.038605, 15.0], [273.060211, 20.0], [285.059204, 459.0], [327.069611, 236.0], [357.08139, 37.0], [375.092407, 60.0], [375.202209, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 472.3391 Da; putative annotation: N/A; putative formula: C30H50P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:12532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340564", "EXTRACTSCAN": "19025", "SCANS": "19025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9713110000-11cb18d37be6c26db227"}, "peaks": [[54.094501, 158.0], [56.8769, 209.0], [59.013199, 677.0], [71.013298, 930.0], [71.919601, 192.0], [73.0289, 267.0], [80.1978, 183.0], [85.028999, 512.0], [90.3909, 201.0], [96.9823, 248.0], [101.0242, 999.0], [112.985497, 281.0], [115.451202, 212.0], [125.0243, 237.0], [125.097298, 257.0], [127.376198, 209.0], [153.3806, 245.0], [181.063904, 226.0], [187.097397, 288.0], [229.183899, 248.0], [279.358307, 278.0], [301.130096, 230.0], [315.736786, 219.0], [344.315094, 270.0], [349.535706, 244.0], [369.945587, 246.0], [395.802887, 257.0], [411.787598, 270.0], [432.050598, 240.0], [506.966705, 242.0], [509.606903, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340565", "EXTRACTSCAN": "19026", "SCANS": "19026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1490000000-2e2b43282d1deefbbd44"}, "peaks": [[93.034401, 434.0], [109.029404, 38.0], [110.001099, 17.0], [111.008499, 10.0], [121.029503, 14.0], [125.024498, 17.0], [135.008698, 26.0], [151.003906, 24.0], [153.019302, 817.0], [165.019394, 33.0], [171.045395, 32.0], [179.035202, 26.0], [179.071594, 22.0], [187.040894, 15.0], [215.033997, 58.0], [227.035507, 19.0], [241.013397, 10.0], [241.050598, 23.0], [259.024689, 896.0], [259.061005, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 4,6-difluoro-1H-indole-2-carboxylate (delta mass: 60.0245 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:5458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340566", "EXTRACTSCAN": "19027", "SCANS": "19027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1950000000-dcf8dd24c16e1b459530"}, "peaks": [[51.178699, 33.0], [56.529701, 36.0], [61.850498, 36.0], [63.053001, 34.0], [63.933102, 35.0], [66.637299, 34.0], [67.974899, 36.0], [69.702003, 33.0], [74.427299, 39.0], [83.077301, 37.0], [86.953102, 33.0], [89.792198, 41.0], [93.807602, 34.0], [101.606201, 37.0], [108.045197, 134.0], [112.7519, 43.0], [115.936203, 40.0], [118.029404, 47.0], [124.440002, 41.0], [125.0242, 157.0], [127.050797, 42.0], [128.0354, 37.0], [131.767807, 43.0], [144.225906, 39.0], [152.035095, 779.0], [152.040894, 56.0], [153.038193, 74.0], [162.019608, 68.0], [163.003799, 89.0], [167.035004, 72.0], [167.563507, 40.0], [169.014008, 327.0], [180.006195, 154.0], [184.5811, 44.0], [206.994095, 79.0], [210.040604, 999.0], [211.024994, 53.0], [211.044403, 149.0], [223.317993, 41.0], [239.019196, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 984.5303 Da; putative annotation: N/A; putative formula: C49H64N18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1163.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340567", "EXTRACTSCAN": "19028", "SCANS": "19028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-3900000002-401b69fd5edd5a9fa37b"}, "peaks": [[83.012901, 70.0], [83.024002, 16.0], [85.028503, 262.0], [87.007698, 37.0], [87.1064, 14.0], [89.016998, 20.0], [89.0233, 647.0], [89.029701, 21.0], [90.2108, 14.0], [95.012703, 144.0], [97.028603, 48.0], [99.007896, 20.0], [99.924797, 36.0], [101.023399, 582.0], [101.030998, 16.0], [106.1689, 47.0], [113.0158, 13.0], [113.023399, 865.0], [116.927498, 108.0], [119.033997, 174.0], [124.015099, 18.0], [125.023399, 95.0], [129.0186, 16.0], [131.033997, 102.0], [142.026199, 96.0], [143.034103, 198.0], [149.044907, 69.0], [155.034607, 16.0], [161.0448, 449.0], [161.060104, 23.0], [167.034805, 16.0], [172.297607, 16.0], [179.055695, 150.0], [217.072403, 20.0], [219.746094, 57.0], [219.772003, 25.0], [303.15329, 28.0], [305.088196, 15.0], [346.310608, 14.0], [472.352386, 14.0], [595.400818, 86.0], [618.65448, 15.0], [661.432922, 20.0], [775.467285, 25.0], [793.477112, 234.0], [805.478088, 49.0], [823.482788, 45.0], [955.528015, 999.0], [955.753418, 33.0], [1117.579346, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 590.2934 Da; putative annotation: N/A; putative formula: C41H38N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D10_34:scan:1499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340568", "EXTRACTSCAN": "19029", "SCANS": "19029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8921000000-0eddd9372b0289d3ac39"}, "peaks": [[59.013, 675.0], [62.933601, 229.0], [71.013199, 753.0], [73.028801, 437.0], [89.024002, 303.0], [90.6623, 260.0], [97.029198, 320.0], [101.024101, 576.0], [112.107803, 264.0], [119.0354, 261.0], [122.995201, 264.0], [149.578003, 285.0], [161.045593, 999.0], [179.055893, 537.0], [221.067993, 442.0], [273.074005, 314.0], [383.119995, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinaldic acid (delta mass: 262.9442 Da; putative annotation: N/A; putative formula: C3H12N3O-1P3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std1_7_21:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340569", "EXTRACTSCAN": "19030", "SCANS": "19030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0905100000-94584184ad8f81c8dc16"}, "peaks": [[87.925102, 29.0], [91.917999, 30.0], [114.225304, 25.0], [128.050705, 882.0], [128.060104, 51.0], [155.470398, 33.0], [172.040604, 999.0], [198.117599, 33.0], [264.744995, 30.0], [317.170685, 52.0], [317.203705, 46.0], [347.005005, 440.0], [367.070709, 177.0], [390.995209, 473.0], [434.9841, 196.0], [435.057404, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 86.9841 Da; putative annotation: N/A; putative formula: C2H2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:5329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340570", "EXTRACTSCAN": "19031", "SCANS": "19031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-2900000000-95b9c8f43a7c783895c6"}, "peaks": [[50.0369, 27.0], [57.954899, 29.0], [61.5173, 29.0], [66.034302, 542.0], [67.644699, 42.0], [83.013397, 120.0], [98.956596, 204.0], [109.029503, 282.0], [109.066002, 54.0], [110.024696, 999.0], [111.008598, 70.0], [111.027802, 45.0], [114.9515, 48.0], [123.808601, 48.0], [124.040398, 146.0], [136.4991, 39.0], [139.039993, 108.0], [142.946396, 112.0], [143.889603, 41.0], [150.401001, 36.0], [153.019196, 425.0], [154.014404, 453.0], [154.050903, 85.0], [154.946594, 59.0], [165.019196, 140.0], [168.030396, 63.0], [170.226501, 33.0], [170.941498, 78.0], [197.009293, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 128.0841 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340571", "EXTRACTSCAN": "19032", "SCANS": "19032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9202000000-b89b64b97f41a84f6661"}, "peaks": [[55.017899, 85.0], [57.033798, 119.0], [58.0051, 21.0], [59.010201, 18.0], [59.013, 403.0], [60.057499, 13.0], [61.987499, 188.0], [67.017899, 16.0], [68.994797, 65.0], [71.013199, 688.0], [72.9925, 172.0], [73.028397, 16.0], [75.003998, 29.0], [75.008102, 691.0], [79.956902, 140.0], [80.964798, 16.0], [85.028999, 355.0], [87.008301, 162.0], [92.084198, 56.0], [96.959801, 110.0], [99.0084, 61.0], [99.081299, 130.0], [113.024597, 321.0], [115.003899, 15.0], [117.018898, 21.0], [119.728104, 14.0], [127.076599, 21.0], [131.071198, 22.0], [131.321793, 17.0], [145.087204, 317.0], [146.0896, 18.0], [157.014496, 33.0], [175.024506, 62.0], [241.107498, 34.0], [252.087204, 34.0], [261.099487, 32.0], [303.108795, 28.0], [321.061615, 55.0], [321.11911, 999.0], [321.156311, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 266.1163 Da; putative annotation: N/A; putative formula: C15H22S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340572", "EXTRACTSCAN": "19033", "SCANS": "19033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9820100000-005366fc38a422366111"}, "peaks": [[57.033699, 193.0], [59.0131, 817.0], [61.987499, 211.0], [68.994904, 455.0], [71.013199, 841.0], [72.992401, 283.0], [75.008102, 304.0], [79.956703, 339.0], [80.964699, 51.0], [85.029099, 747.0], [87.008202, 272.0], [89.023903, 149.0], [92.081596, 95.0], [95.013603, 203.0], [96.959801, 535.0], [99.008499, 250.0], [103.003601, 53.0], [107.050201, 284.0], [112.985497, 210.0], [113.024498, 999.0], [114.951302, 70.0], [117.019302, 56.0], [122.037201, 65.0], [123.045303, 71.0], [137.024399, 74.0], [138.032501, 152.0], [139.039902, 307.0], [150.032104, 69.0], [151.039993, 126.0], [152.011307, 126.0], [163.040695, 72.0], [167.034805, 724.0], [175.025101, 306.0], [175.038803, 51.0], [175.076904, 52.0], [177.054993, 278.0], [180.043304, 186.0], [181.087296, 181.0], [182.058197, 132.0], [191.070496, 51.0], [192.078903, 381.0], [193.084, 57.0], [207.102997, 142.0], [208.073303, 61.0], [209.081406, 546.0], [210.084793, 55.0], [283.119293, 787.0], [284.122986, 129.0], [459.151886, 793.0], [459.212189, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_083:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340573", "EXTRACTSCAN": "19034", "SCANS": "19034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-7900000000-a7bcc3dab732adfe4ea9"}, "peaks": [[51.913101, 203.0], [57.0336, 636.0], [59.012699, 999.0], [71.012802, 214.0], [72.991997, 625.0], [73.028503, 258.0], [85.028603, 293.0], [87.007401, 710.0], [103.930901, 251.0], [107.049103, 261.0], [109.0653, 330.0], [111.0448, 286.0], [121.065804, 407.0], [123.079697, 469.0], [125.060097, 335.0], [149.059494, 257.0], [149.095901, 674.0], [151.076508, 334.0], [165.089706, 305.0], [167.069199, 311.0], [175.112, 259.0], [193.087204, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 108.0577 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_069:scan:1564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340574", "EXTRACTSCAN": "19035", "SCANS": "19035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-6900000000-6286baa31e4dfd0fb005"}, "peaks": [[57.033401, 625.0], [59.0126, 680.0], [71.012398, 233.0], [72.993202, 437.0], [73.028702, 401.0], [85.028503, 497.0], [87.007401, 388.0], [95.048401, 312.0], [97.027603, 326.0], [97.064301, 261.0], [109.064796, 349.0], [111.044296, 249.0], [112.037498, 269.0], [121.064201, 370.0], [123.079903, 444.0], [125.059898, 274.0], [135.042007, 262.0], [137.057907, 257.0], [139.039307, 251.0], [139.076508, 267.0], [146.479507, 223.0], [147.080994, 256.0], [149.095596, 999.0], [163.074005, 248.0], [167.104507, 242.0], [183.112396, 276.0], [193.087006, 280.0], [193.122696, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 61.9794 Da; putative annotation: N/A; putative formula: C4H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:11285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340575", "EXTRACTSCAN": "19036", "SCANS": "19036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0270900000-1fd847dbf7a2d8bf351e"}, "peaks": [[61.990398, 19.0], [134.037201, 38.0], [135.044601, 65.0], [149.060196, 165.0], [263.14151, 17.0], [274.095001, 75.0], [275.105286, 15.0], [289.119385, 731.0], [290.122009, 30.0], [423.156097, 15.0], [424.168213, 27.0], [439.189087, 999.0], [440.190613, 57.0], [501.241211, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 307.1752 Da; putative annotation: N/A; putative formula: C13H29N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340576", "EXTRACTSCAN": "19037", "SCANS": "19037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0009800000-dbe0d2016a92085e8c33"}, "peaks": [[119.049797, 17.0], [145.028503, 15.0], [262.182892, 34.0], [290.189697, 31.0], [305.201599, 10.0], [306.172211, 839.0], [307.176392, 38.0], [316.167114, 282.0], [317.169586, 39.0], [436.226593, 999.0], [437.230713, 109.0], [743.251282, 11.0], [743.328186, 26.0], [743.358398, 17.0], [743.466675, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-ACETYL-L-SERINE (delta mass: 115.0273 Da; putative annotation: N/A; putative formula: C4H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340577", "EXTRACTSCAN": "19038", "SCANS": "19038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xs-6900000000-98d9c58e4d78a22cae56"}, "peaks": [[72.045799, 125.0], [74.025101, 999.0], [84.045898, 17.0], [88.041, 12.0], [89.0252, 31.0], [98.025803, 14.0], [110.062202, 12.0], [115.004601, 12.0], [115.052399, 28.0], [116.036499, 598.0], [126.056702, 17.0], [127.088501, 33.0], [128.035995, 138.0], [146.0457, 711.0], [169.097107, 23.0], [189.086395, 13.0], [261.073792, 13.0], [261.109497, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 520.2165 Da; putative annotation: N/A; putative formula: C24H40O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:4399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340578", "EXTRACTSCAN": "19039", "SCANS": "19039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-1910000000-6d16ab40dfc0d02b5a84"}, "peaks": [[59.0126, 26.0], [71.012497, 33.0], [73.028, 11.0], [78.957901, 23.0], [85.028, 17.0], [89.023102, 51.0], [91.799004, 14.0], [96.958603, 14.0], [96.968201, 28.0], [99.0075, 48.0], [101.023201, 24.0], [113.0233, 106.0], [117.0336, 26.0], [131.033798, 15.0], [134.036301, 558.0], [135.043793, 15.0], [149.059906, 97.0], [160.015594, 30.0], [161.022995, 16.0], [175.039307, 148.0], [178.026505, 27.0], [191.070602, 17.0], [193.050003, 999.0], [221.080795, 34.0], [235.060501, 76.0], [265.071594, 135.0], [307.081207, 38.0], [325.093109, 28.0], [367.103394, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 622.3572 Da; putative annotation: N/A; putative formula: C31H58O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340579", "EXTRACTSCAN": "19040", "SCANS": "19040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mx-3902110000-eb9ece74627aa067af82"}, "peaks": [[71.012299, 244.0], [73.028099, 81.0], [85.028198, 65.0], [87.0075, 148.0], [89.022903, 357.0], [93.208702, 24.0], [95.012001, 24.0], [96.007599, 26.0], [97.028, 49.0], [99.007301, 48.0], [101.022903, 421.0], [105.554001, 26.0], [113.022903, 190.0], [119.033401, 203.0], [125.022903, 132.0], [126.286102, 29.0], [141.018295, 37.0], [143.034302, 106.0], [157.0504, 26.0], [161.044495, 299.0], [163.908401, 27.0], [175.060303, 34.0], [179.055893, 62.0], [183.952805, 26.0], [193.070908, 999.0], [255.233902, 112.0], [337.114197, 192.0], [355.12439, 646.0], [499.167206, 353.0], [517.177612, 387.0], [638.077271, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 326.0909 Da; putative annotation: N/A; putative formula: C9H20N4O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run995:scan:1158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340580", "EXTRACTSCAN": "19041", "SCANS": "19041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-6340090000-a2ddf3f8785da54c0e8c"}, "peaks": [[79.957397, 20.0], [96.960098, 735.0], [137.060898, 53.0], [138.970795, 92.0], [150.970795, 15.0], [164.986404, 13.0], [168.981293, 12.0], [180.981293, 10.0], [181.050705, 235.0], [202.078796, 121.0], [222.991806, 24.0], [241.002502, 317.0], [261.007507, 21.0], [423.060211, 27.0], [585.112976, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.2943 Da; putative annotation: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C26H42O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340581", "EXTRACTSCAN": "19042", "SCANS": "19042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir1-8912130000-871b1b053158b137b871"}, "peaks": [[54.266201, 148.0], [54.610199, 136.0], [59.012901, 326.0], [63.7146, 129.0], [71.012901, 818.0], [75.774696, 128.0], [75.892601, 135.0], [85.028503, 147.0], [89.023499, 233.0], [99.285301, 134.0], [101.023598, 557.0], [113.023598, 587.0], [118.887497, 129.0], [124.884697, 137.0], [150.234406, 142.0], [151.731903, 142.0], [161.045105, 553.0], [165.994202, 149.0], [186.854004, 148.0], [223.606903, 129.0], [241.2612, 162.0], [258.198914, 167.0], [303.501312, 484.0], [384.047394, 166.0], [467.3013, 298.0], [599.345215, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 174.0533 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340582", "EXTRACTSCAN": "19043", "SCANS": "19043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z0-9733000000-f6c70429bad5dfa47a00"}, "peaks": [[50.293598, 71.0], [52.319199, 78.0], [56.869999, 71.0], [59.012798, 736.0], [61.9389, 74.0], [71.012802, 357.0], [73.028603, 113.0], [78.958199, 116.0], [85.028603, 247.0], [87.007698, 255.0], [89.023399, 999.0], [89.9207, 77.0], [95.106102, 68.0], [97.028198, 96.0], [99.007698, 92.0], [101.023399, 440.0], [113.023697, 374.0], [114.829803, 89.0], [119.034103, 126.0], [125.023399, 96.0], [128.034195, 230.0], [131.034393, 361.0], [139.0504, 212.0], [143.033997, 124.0], [145.049805, 132.0], [156.076401, 119.0], [161.045105, 181.0], [164.092804, 99.0], [183.0401, 221.0], [189.064606, 81.0], [191.054703, 134.0], [208.084305, 86.0], [210.999405, 282.0], [222.826401, 84.0], [233.066406, 339.0], [248.841507, 78.0], [252.146393, 108.0], [255.796295, 78.0], [263.077087, 102.0], [277.035614, 113.0], [280.1427, 128.0], [305.079498, 134.0], [323.019501, 184.0], [323.097412, 751.0], [323.1362, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 695.3892 Da; putative annotation: N/A; putative formula: C47H54NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340583", "EXTRACTSCAN": "19044", "SCANS": "19044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-9700201450-6563aca260c7419a079a"}, "peaks": [[59.423302, 74.0], [61.986801, 237.0], [68.241302, 305.0], [71.012497, 559.0], [73.028297, 198.0], [75.913597, 77.0], [85.028397, 154.0], [89.022903, 155.0], [101.023201, 635.0], [103.038399, 94.0], [113.0233, 222.0], [142.373001, 83.0], [161.044403, 333.0], [187.991501, 85.0], [248.386398, 88.0], [390.171906, 95.0], [406.676514, 91.0], [442.293213, 265.0], [490.714386, 75.0], [604.351685, 230.0], [750.403076, 786.0], [810.423096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Furanacetic acid, 3-(3,4'-dihydroxy-2,5-dimethoxy[1,1'-biphenyl]-4-yl)-2,5-dihydro-5-oxo- (delta mass: 46.0471 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC16:scan:18255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340584", "EXTRACTSCAN": "19045", "SCANS": "19045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0419000000-875d71413a99a33f078f"}, "peaks": [[103.420502, 77.0], [109.326302, 77.0], [111.456596, 77.0], [113.027298, 496.0], [119.038101, 705.0], [131.333801, 395.0], [162.861801, 318.0], [179.054596, 581.0], [179.056702, 604.0], [187.177704, 77.0], [193.000702, 395.0], [220.442505, 77.0], [231.651093, 77.0], [254.985703, 395.0], [275.359009, 77.0], [299.67569, 348.0], [301.938385, 170.0], [313.145691, 674.0], [328.969299, 542.0], [341.103088, 643.0], [341.10611, 534.0], [341.10611, 736.0], [341.109009, 403.0], [341.109009, 581.0], [341.111908, 999.0], [342.084015, 984.0], [353.056488, 186.0], [385.093201, 565.0], [390.751587, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE 5-PHOSPHATE (delta mass: 94.1133 Da; putative annotation: N/A; putative formula: C8H14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340585", "EXTRACTSCAN": "19046", "SCANS": "19046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-7792000000-c1c78a2ec1e38f484ede"}, "peaks": [[59.012699, 72.0], [62.333, 39.0], [69.1343, 39.0], [72.991898, 66.0], [73.028297, 46.0], [78.957802, 783.0], [87.007599, 149.0], [89.023201, 36.0], [96.968399, 262.0], [101.0233, 50.0], [108.044403, 46.0], [110.023598, 61.0], [111.018799, 397.0], [112.0392, 81.0], [113.023399, 38.0], [120.268402, 35.0], [122.059998, 48.0], [124.039299, 77.0], [124.075897, 41.0], [126.903999, 130.0], [128.570297, 35.0], [138.054901, 70.0], [148.076294, 41.0], [150.091797, 51.0], [152.070801, 38.0], [164.070999, 47.0], [166.049698, 49.0], [173.096497, 61.0], [173.644394, 35.0], [179.953506, 41.0], [192.102707, 78.0], [193.071106, 45.0], [211.0009, 999.0], [217.123199, 44.0], [218.118698, 40.0], [220.304993, 115.0], [220.318497, 257.0], [235.1091, 66.0], [235.144501, 47.0], [241.604401, 35.0], [261.124207, 47.0], [273.007812, 41.0], [279.099396, 63.0], [279.135498, 122.0], [301.700806, 72.0], [319.974091, 44.0], [323.028809, 51.0], [323.088806, 80.0], [323.109497, 44.0], [323.125793, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 220.1101 Da; putative annotation: N/A; putative formula: C13H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340586", "EXTRACTSCAN": "19047", "SCANS": "19047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7930200000-484d96bc112588e5f058"}, "peaks": [[57.033501, 252.0], [59.013, 522.0], [71.012802, 214.0], [72.992203, 604.0], [73.028603, 748.0], [75.007698, 265.0], [83.049202, 186.0], [85.028603, 265.0], [87.007896, 421.0], [87.043999, 193.0], [97.028702, 338.0], [99.007698, 194.0], [99.043999, 247.0], [101.0233, 254.0], [107.049004, 196.0], [111.043999, 226.0], [113.023499, 350.0], [113.0597, 197.0], [123.044296, 301.0], [125.023102, 187.0], [125.0597, 200.0], [127.039398, 181.0], [135.044296, 183.0], [135.080704, 199.0], [137.059692, 252.0], [139.0392, 179.0], [149.060104, 176.0], [151.075897, 239.0], [153.054794, 234.0], [163.075607, 192.0], [165.054901, 174.0], [167.070801, 175.0], [175.075104, 186.0], [179.070404, 182.0], [189.0914, 249.0], [191.070496, 196.0], [191.107101, 192.0], [205.086197, 207.0], [217.086395, 183.0], [219.102203, 212.0], [219.304794, 240.0], [219.331299, 247.0], [233.119095, 294.0], [235.096893, 176.0], [249.1129, 198.0], [261.112793, 193.0], [337.127808, 273.0], [381.115295, 267.0], [413.136108, 999.0], [413.190186, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Dimethoxyindole (delta mass: 32.0683 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:6930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340587", "EXTRACTSCAN": "19048", "SCANS": "19048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-0930000000-705f7432d019a0c159c7"}, "peaks": [[176.074402, 813.0], [178.096695, 999.0], [193.122406, 946.0], [208.093796, 785.0], [208.140594, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 174.017 Da; putative annotation: N/A; putative formula: C6H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH6-0803-NEG:scan:3229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340588", "EXTRACTSCAN": "19049", "SCANS": "19049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ika-0910000000-77888958e000e2cd3f57"}, "peaks": [[41.998699, 42.0], [66.0364, 79.0], [110.024498, 999.0], [111.007202, 34.0], [128.029404, 111.0], [128.037399, 74.0], [146.043198, 236.0], [152.066803, 678.0], [178.046494, 43.0], [178.059692, 130.0], [196.059799, 316.0], [240.046005, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNITOL (delta mass: 175.012 Da; putative annotation: N/A; putative formula: C5H5NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340589", "EXTRACTSCAN": "19050", "SCANS": "19050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-6910000000-2298cdca6891fc939a14"}, "peaks": [[59.012798, 532.0], [61.9874, 822.0], [65.408501, 96.0], [70.483002, 96.0], [71.013, 297.0], [85.028801, 145.0], [89.023499, 387.0], [90.026497, 153.0], [101.023598, 107.0], [101.721603, 103.0], [113.0233, 125.0], [128.034195, 999.0], [131.033798, 143.0], [146.044098, 137.0], [152.000198, 95.0], [163.060196, 549.0], [164.063904, 346.0], [167.605392, 87.0], [173.940903, 99.0], [173.9561, 112.0], [175.633804, 97.0], [181.061493, 332.0], [209.0923, 124.0], [225.088303, 101.0], [227.103394, 289.0], [356.145294, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 1070.5016 Da; putative annotation: N/A; putative formula: C52H78O23)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1263.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_GG5_01_8341:scan:363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340590", "EXTRACTSCAN": "19051", "SCANS": "19051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0920000000-7b87243f5ec6541ea195"}, "peaks": [[71.015099, 36.0], [71.335602, 17.0], [85.029099, 39.0], [101.026703, 126.0], [103.004601, 119.0], [113.024902, 389.0], [116.003601, 18.0], [117.0158, 22.0], [129.026398, 15.0], [131.034897, 76.0], [132.038101, 17.0], [133.014694, 102.0], [153.021896, 32.0], [157.014999, 154.0], [160.020203, 19.0], [163.025406, 28.0], [170.973099, 28.0], [175.026398, 83.0], [189.051697, 23.0], [193.035599, 999.0], [193.947495, 22.0], [194.0336, 16.0], [195.316406, 19.0], [216.996704, 27.0], [236.999405, 29.0], [239.123505, 16.0], [256.995605, 28.0], [284.023193, 15.0], [294.053802, 17.0], [302.990601, 19.0], [317.262787, 22.0], [345.237488, 24.0], [439.328888, 27.0], [444.057709, 18.0], [483.308685, 15.0], [501.326996, 20.0], [586.464722, 18.0], [723.315125, 20.0], [733.287781, 19.0], [765.421387, 16.0], [924.35498, 22.0], [1087.515747, 27.0], [1092.999512, 15.0], [1124.723755, 17.0], [1126.181519, 45.0], [1243.130371, 15.0], [1262.542358, 17.0], [1263.188232, 16.0], [1263.331055, 17.0], [1263.561157, 415.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 310.1048 Da; putative annotation: N/A; putative formula: C15H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_22LM_BESC-285-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run47:scan:1706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340591", "EXTRACTSCAN": "19052", "SCANS": "19052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9704400000-aaaf9f7da7436fd28db8"}, "peaks": [[57.170101, 33.0], [59.013199, 379.0], [62.073898, 45.0], [70.572098, 39.0], [71.013298, 320.0], [72.802696, 44.0], [72.992897, 45.0], [73.028999, 93.0], [77.142403, 39.0], [81.034302, 41.0], [85.029404, 76.0], [87.0084, 37.0], [89.0242, 669.0], [92.071503, 42.0], [97.029198, 42.0], [99.143402, 39.0], [101.024399, 290.0], [103.0401, 282.0], [119.034897, 144.0], [123.044998, 58.0], [124.668404, 43.0], [125.0243, 300.0], [129.093094, 39.0], [129.175293, 44.0], [143.035797, 53.0], [151.426407, 49.0], [163.061707, 380.0], [193.765594, 43.0], [202.666306, 42.0], [232.603806, 46.0], [247.082001, 72.0], [307.103699, 999.0], [409.973999, 46.0], [431.155792, 656.0], [462.094604, 56.0], [491.181885, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_74NEG:scan:1438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340592", "EXTRACTSCAN": "19053", "SCANS": "19053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-642cd6dee9a731439459"}, "peaks": [[51.878101, 144.0], [51.9673, 162.0], [54.198799, 154.0], [54.685902, 131.0], [56.3297, 126.0], [60.986, 138.0], [70.589699, 148.0], [71.014099, 635.0], [85.029503, 201.0], [88.932999, 187.0], [89.024696, 999.0], [96.960197, 236.0], [101.024597, 389.0], [104.9282, 304.0], [108.338402, 147.0], [109.3918, 145.0], [113.024696, 234.0], [119.035301, 255.0], [119.0504, 304.0], [131.829697, 147.0], [134.061295, 215.0], [134.537292, 148.0], [136.040604, 402.0], [138.591797, 130.0], [148.040604, 219.0], [151.027893, 362.0], [154.062698, 140.0], [163.052002, 973.0], [164.035995, 205.0], [181.062698, 351.0], [195.326797, 122.0], [197.069305, 128.0], [219.985306, 142.0], [225.053101, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 236.0502 Da; putative annotation: N/A; putative formula: C15H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A5_Hilic_neg:scan:2363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340593", "EXTRACTSCAN": "19054", "SCANS": "19054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-7900000000-9156fbac29c44bde78e6"}, "peaks": [[61.988098, 141.0], [65.9991, 279.0], [66.033302, 24.0], [71.014198, 327.0], [72.9916, 268.0], [79.956596, 27.0], [82.030098, 81.0], [85.028297, 206.0], [87.008202, 28.0], [89.022598, 999.0], [97.004997, 118.0], [101.023003, 240.0], [110.034798, 31.0], [111.020798, 94.0], [112.003098, 63.0], [112.016502, 63.0], [113.020599, 365.0], [119.034401, 553.0], [131.036896, 137.0], [133.0448, 206.0], [141.017807, 71.0], [146.036194, 180.0], [149.040802, 200.0], [153.030502, 37.0], [161.046799, 265.0], [166.053604, 154.0], [167.060394, 77.0], [168.053604, 309.0], [190.070602, 123.0], [201.051193, 127.0], [221.067093, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 471.1352 Da; putative annotation: N/A; putative formula: C24H25NO7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:4566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340594", "EXTRACTSCAN": "19055", "SCANS": "19055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9801000000-60b8f3ca5bdee0919e88"}, "peaks": [[57.033798, 201.0], [57.034302, 178.0], [59.013199, 156.0], [71.012299, 212.0], [71.012901, 387.0], [71.013397, 545.0], [71.014, 471.0], [71.014603, 283.0], [72.991898, 149.0], [72.9925, 229.0], [72.993103, 225.0], [75.008102, 220.0], [75.008698, 238.0], [75.0093, 161.0], [85.027603, 243.0], [85.028297, 506.0], [85.029099, 786.0], [85.0298, 786.0], [85.030602, 506.0], [85.031303, 244.0], [87.007401, 157.0], [87.008202, 263.0], [87.008904, 303.0], [87.009697, 211.0], [99.007896, 233.0], [99.008904, 271.0], [99.009804, 190.0], [107.036003, 340.0], [107.037003, 553.0], [107.038101, 617.0], [107.039101, 421.0], [107.040199, 216.0], [113.0215, 273.0], [113.022598, 603.0], [113.023804, 960.0], [113.024902, 999.0], [113.026001, 655.0], [113.027199, 323.0], [143.035294, 163.0], [150.053604, 310.0], [150.055298, 490.0], [150.057007, 496.0], [150.058807, 318.0], [150.060501, 150.0], [175.023895, 222.0], [175.026093, 211.0], [319.058594, 239.0], [319.063995, 392.0], [319.069397, 433.0], [319.074799, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 61.9646 Da; putative annotation: N/A; putative formula: CH2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340595", "EXTRACTSCAN": "19056", "SCANS": "19056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9810000000-40de1c2a3d9ae340df1f"}, "peaks": [[59.012501, 593.0], [61.986801, 103.0], [71.012398, 441.0], [72.9916, 169.0], [73.028, 80.0], [74.023399, 194.0], [75.007301, 231.0], [78.957603, 312.0], [80.963501, 80.0], [85.027901, 238.0], [87.007301, 245.0], [87.054901, 164.0], [88.0383, 73.0], [89.022903, 438.0], [92.926399, 137.0], [94.923897, 85.0], [96.007401, 201.0], [96.952904, 71.0], [96.958702, 846.0], [96.968002, 262.0], [99.007202, 195.0], [100.038902, 76.0], [101.023003, 274.0], [103.020798, 131.0], [112.986702, 69.0], [113.023102, 175.0], [113.034401, 220.0], [115.002296, 493.0], [119.033699, 147.0], [124.005997, 393.0], [124.990097, 74.0], [130.049698, 149.0], [131.034302, 70.0], [135.028503, 108.0], [143.045105, 113.0], [144.076599, 180.0], [145.097198, 78.0], [154.060898, 113.0], [161.025208, 226.0], [163.043198, 79.0], [165.039307, 71.0], [175.023895, 999.0], [176.026703, 69.0], [179.056107, 75.0], [181.052704, 98.0], [193.020996, 67.0], [195.0495, 165.0], [218.077301, 132.0], [243.017899, 471.0], [254.981094, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 69.9752 Da; putative annotation: N/A; putative formula: H-2N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_1_C18neg:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340596", "EXTRACTSCAN": "19057", "SCANS": "19057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7900000000-12e088628b178e6dd111"}, "peaks": [[57.033199, 75.0], [59.012501, 502.0], [71.012398, 304.0], [72.9916, 60.0], [73.028, 42.0], [75.007301, 203.0], [85.028, 624.0], [87.007202, 188.0], [89.023003, 149.0], [94.028397, 999.0], [95.012398, 152.0], [96.958603, 209.0], [99.007301, 246.0], [101.003799, 45.0], [101.023102, 43.0], [103.002098, 66.0], [110.023598, 75.0], [111.0075, 47.0], [111.018799, 36.0], [112.050301, 154.0], [112.986702, 36.0], [113.023003, 626.0], [113.034599, 54.0], [115.002296, 398.0], [117.017899, 126.0], [120.011101, 36.0], [120.995102, 42.0], [124.006104, 138.0], [128.034103, 33.0], [129.018005, 64.0], [130.049698, 44.0], [131.033707, 42.0], [140.034393, 88.0], [143.045105, 51.0], [149.044495, 105.0], [153.029404, 495.0], [154.033707, 33.0], [154.061005, 171.0], [155.045105, 38.0], [161.044495, 57.0], [164.082108, 39.0], [175.023895, 783.0], [176.027695, 36.0], [179.054901, 133.0], [183.0401, 34.0], [191.055206, 580.0], [192.058502, 49.0], [209.104004, 45.0], [227.115402, 37.0], [243.062897, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HarmalolHCl2H2O///harmalol///Harmalol CollisionEnergy:102040 (delta mass: 82.1615 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086620:BIDMC-70-Lipid-Velos-NEG_03Feb17_Lola-WCSH7905:scan:3735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340597", "EXTRACTSCAN": "19058", "SCANS": "19058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0890000000-b2996b07f92ca59629cb"}, "peaks": [[199.078506, 999.0], [239.232803, 164.0], [251.086197, 323.0], [254.249695, 165.0], [263.333099, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 40.0 eV (delta mass: 334.2519 Da; putative annotation: N/A; putative formula: C22H30N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:13405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340598", "EXTRACTSCAN": "19059", "SCANS": "19059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbc-9430040000-602e99820cfd0d9b3e0e"}, "peaks": [[61.9883, 256.0], [66.904297, 47.0], [68.7183, 549.0], [68.722397, 129.0], [78.959, 999.0], [80.935303, 47.0], [90.367798, 41.0], [96.969597, 190.0], [100.0177, 48.0], [121.029297, 71.0], [130.109894, 51.0], [133.798599, 46.0], [152.995804, 899.0], [155.359695, 45.0], [184.808807, 45.0], [185.523697, 46.0], [212.229797, 47.0], [241.012405, 315.0], [277.216187, 540.0], [315.048096, 80.0], [413.214691, 52.0], [431.221802, 56.0], [554.80603, 54.0], [554.888489, 71.0], [593.27063, 936.0], [593.35083, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 126.0688 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S57_neg_1:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340599", "EXTRACTSCAN": "19060", "SCANS": "19060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9600100000-c7974c606cb402e57d24"}, "peaks": [[57.0336, 415.0], [59.012901, 999.0], [71.012802, 812.0], [72.992104, 571.0], [73.028297, 378.0], [80.964104, 596.0], [83.0494, 495.0], [85.028603, 866.0], [87.007698, 901.0], [89.023399, 501.0], [96.959198, 545.0], [97.028397, 489.0], [99.007698, 501.0], [99.043999, 457.0], [101.0242, 476.0], [109.028503, 380.0], [111.044601, 815.0], [112.9851, 382.0], [113.023499, 619.0], [113.059402, 476.0], [115.919998, 428.0], [116.927803, 397.0], [123.0438, 415.0], [125.059402, 447.0], [135.081207, 500.0], [137.060699, 605.0], [151.075699, 465.0], [222.079697, 401.0], [225.065796, 426.0], [390.417908, 348.0], [423.171112, 370.0], [469.122192, 397.0], [469.170197, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 140.0141 Da; putative annotation: N/A; putative formula: C5H5N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:1794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340600", "EXTRACTSCAN": "19061", "SCANS": "19061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9508200000-dbbd5f12c3838fbfa29e"}, "peaks": [[59.012402, 30.0], [61.7444, 12.0], [61.987301, 11.0], [63.960999, 132.0], [75.097397, 11.0], [76.426903, 14.0], [76.830399, 12.0], [78.984497, 930.0], [87.458603, 15.0], [95.603897, 16.0], [103.536499, 13.0], [109.028099, 285.0], [110.561203, 14.0], [123.043297, 16.0], [135.0439, 273.0], [136.7267, 15.0], [146.036606, 32.0], [148.051895, 51.0], [161.058701, 26.0], [169.5056, 15.0], [175.074707, 20.0], [189.091507, 25.0], [217.052505, 16.0], [311.128815, 999.0], [371.150299, 141.0], [375.553192, 17.0], [391.122009, 24.0], [451.143585, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 646.3667 Da; putative annotation: N/A; putative formula: C36H50N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:3206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340601", "EXTRACTSCAN": "19062", "SCANS": "19062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9400001000-6b4e4c7a0d27af2f78a6"}, "peaks": [[51.378502, 11.0], [54.082901, 10.0], [57.033199, 999.0], [57.600101, 11.0], [59.012402, 266.0], [59.961399, 12.0], [68.443001, 11.0], [81.033203, 149.0], [83.012199, 26.0], [84.008102, 12.0], [87.043404, 28.0], [99.0438, 806.0], [101.023102, 304.0], [108.989502, 39.0], [112.984398, 209.0], [125.020897, 280.0], [127.000298, 37.0], [139.036804, 90.0], [139.981094, 14.0], [167.031799, 55.0], [186.875397, 14.0], [190.993195, 25.0], [193.008896, 23.0], [206.204697, 14.0], [217.142593, 13.0], [324.367493, 15.0], [457.338715, 17.0], [473.36441, 54.0], [491.375305, 42.0], [512.467529, 13.0], [513.355713, 68.0], [531.532227, 15.0], [533.38678, 35.0], [555.366272, 31.0], [635.419006, 80.0], [657.398621, 342.0], [703.404785, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 196.0733 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run181:scan:2819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340602", "EXTRACTSCAN": "19063", "SCANS": "19063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3934000000-4d4afab4a42a302c4946"}, "peaks": [[56.612, 40.0], [57.4562, 37.0], [59.0131, 158.0], [71.013298, 256.0], [79.0243, 42.0], [87.0084, 60.0], [89.024101, 668.0], [101.024399, 199.0], [113.024399, 145.0], [119.035004, 242.0], [120.1745, 44.0], [120.976402, 65.0], [143.035095, 51.0], [145.029297, 183.0], [161.024094, 53.0], [161.0457, 86.0], [162.032593, 210.0], [177.056107, 219.0], [179.056305, 323.0], [180.042603, 666.0], [195.065994, 680.0], [213.076797, 999.0], [287.168915, 210.0], [293.311707, 49.0], [310.447388, 46.0], [357.120605, 237.0], [375.129486, 680.0], [375.184814, 794.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 175.0495 Da; putative annotation: N/A; putative formula: C7H5N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:3391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340603", "EXTRACTSCAN": "19064", "SCANS": "19064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l1r-6930000000-45e225c564839a398103"}, "peaks": [[44.996498, 285.0], [59.010101, 999.0], [60.0205, 285.0], [61.983101, 666.0], [71.013199, 999.0], [84.004303, 285.0], [87.006104, 285.0], [89.0233, 999.0], [99.058601, 285.0], [100.0345, 285.0], [101.019402, 333.0], [103.0009, 285.0], [105.014603, 333.0], [113.031197, 285.0], [115.0, 666.0], [119.028503, 666.0], [130.104294, 285.0], [130.993805, 285.0], [132.458405, 285.0], [132.8582, 666.0], [133.047806, 999.0], [143.039307, 285.0], [146.051804, 285.0], [161.048401, 285.0], [173.989807, 333.0], [193.034805, 285.0], [218.992905, 285.0], [220.159103, 285.0], [223.094406, 285.0], [237.092194, 285.0], [248.212601, 285.0], [264.072296, 285.0], [274.942993, 285.0], [294.241302, 285.0], [296.986298, 285.0], [353.984497, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 79.9576 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340604", "EXTRACTSCAN": "19065", "SCANS": "19065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016s-0933200000-507e09308a991757896c"}, "peaks": [[57.033199, 60.0], [79.956001, 61.0], [80.963997, 11.0], [96.958603, 11.0], [99.0438, 17.0], [109.028297, 80.0], [121.028297, 188.0], [135.0439, 44.0], [165.054901, 999.0], [166.058197, 26.0], [179.070694, 429.0], [180.074799, 12.0], [205.0867, 30.0], [223.097702, 56.0], [245.012604, 293.0], [259.028107, 217.0], [327.123291, 15.0], [343.119598, 15.0], [345.134399, 683.0], [346.13739, 39.0], [425.091187, 398.0], [425.248413, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 132.0204 Da; putative annotation: N/A; putative formula: C2H5N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-02h-2_IR002__300:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340605", "EXTRACTSCAN": "19066", "SCANS": "19066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0901000000-499f9b7c80725af4b1dd"}, "peaks": [[51.5061, 14.0], [59.5984, 15.0], [62.4828, 14.0], [80.696602, 18.0], [108.019897, 214.0], [109.027603, 578.0], [123.043297, 181.0], [132.019699, 29.0], [133.027695, 294.0], [135.410202, 17.0], [141.067398, 19.0], [147.043396, 213.0], [150.029999, 31.0], [151.038406, 999.0], [153.017502, 134.0], [165.053604, 240.0], [167.033295, 69.0], [198.107895, 19.0], [198.452103, 19.0], [301.036713, 28.0], [301.070587, 369.0], [301.123291, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 328.1119 Da; putative annotation: N/A; putative formula: C10H20N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_GE12_01_8337:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340606", "EXTRACTSCAN": "19067", "SCANS": "19067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-bba9d288692b0268d757"}, "peaks": [[134.037094, 282.0], [147.043503, 169.0], [149.058807, 309.0], [193.051804, 999.0], [218.913696, 216.0], [341.106598, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 788.4125 Da; putative annotation: N/A; putative formula: C51H56N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "949.458000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340607", "EXTRACTSCAN": "19068", "SCANS": "19068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-7901000000-0d80e4cb49fc777a908a"}, "peaks": [[71.012802, 678.0], [83.0131, 94.0], [85.028397, 192.0], [89.0233, 999.0], [96.959099, 138.0], [101.023499, 501.0], [113.0233, 544.0], [119.033699, 144.0], [125.023804, 134.0], [137.070999, 105.0], [140.543503, 100.0], [143.0336, 119.0], [145.526794, 90.0], [161.044693, 709.0], [179.054794, 119.0], [192.389603, 92.0], [229.588196, 103.0], [303.13501, 215.0], [303.17569, 171.0], [871.474915, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 852.4521 Da; putative annotation: N/A; putative formula: C45H64N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340608", "EXTRACTSCAN": "19069", "SCANS": "19069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5900000020-3e107e5b2e123c0f6824"}, "peaks": [[72.654999, 37.0], [73.028503, 64.0], [83.012703, 130.0], [85.028603, 283.0], [85.204399, 39.0], [87.0075, 45.0], [89.023399, 999.0], [95.012802, 177.0], [97.028297, 81.0], [101.0233, 755.0], [113.023399, 948.0], [116.926804, 42.0], [119.034203, 193.0], [125.023499, 111.0], [131.033997, 73.0], [142.026001, 90.0], [143.034195, 213.0], [149.0448, 101.0], [151.258102, 34.0], [161.044907, 457.0], [179.055405, 132.0], [217.070496, 40.0], [303.156006, 151.0], [387.846497, 37.0], [433.264801, 39.0], [465.337891, 79.0], [569.301575, 40.0], [663.411926, 236.0], [825.463379, 316.0], [869.456421, 504.0], [1031.503906, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309358 Coumaroyl Hexoside (isomer of 690, 692) (delta mass: 208.058 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run267:scan:1264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340609", "EXTRACTSCAN": "19070", "SCANS": "19070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-0903000000-369f34721a098b2907a6"}, "peaks": [[119.050201, 626.0], [119.055397, 14.0], [119.057899, 14.0], [145.029602, 74.0], [161.060898, 23.0], [163.0401, 999.0], [163.048401, 16.0], [163.052399, 20.0], [202.078796, 43.0], [205.050705, 18.0], [265.071899, 32.0], [325.092896, 647.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 1002.3997 Da; putative annotation: N/A; putative formula: C52H62N2O18)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1163.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096973_n:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340610", "EXTRACTSCAN": "19071", "SCANS": "19071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0me9-6910020100-554b1ab51838d3a7bac6"}, "peaks": [[59.012001, 307.0], [59.3172, 213.0], [61.895599, 204.0], [71.012299, 502.0], [73.027802, 559.0], [83.012299, 569.0], [101.023003, 999.0], [101.113503, 262.0], [113.023804, 332.0], [143.032501, 321.0], [148.022293, 253.0], [159.065598, 569.0], [161.044907, 649.0], [228.448303, 278.0], [279.109406, 415.0], [397.116608, 336.0], [405.354187, 303.0], [532.114014, 310.0], [562.459412, 317.0], [585.774414, 330.0], [778.889526, 395.0], [817.827026, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 331.9646 Da; putative annotation: N/A; putative formula: C16H4N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 30 eV:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340611", "EXTRACTSCAN": "19072", "SCANS": "19072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kd-1923000000-f0fd975fa297111df484"}, "peaks": [[59.013901, 99.0], [71.013603, 76.0], [72.992302, 182.0], [73.028, 89.0], [85.028603, 245.0], [87.008598, 106.0], [96.960098, 334.0], [99.009003, 68.0], [101.024101, 154.0], [103.003502, 63.0], [113.023697, 596.0], [120.0438, 89.0], [130.086304, 63.0], [131.034897, 189.0], [132.044296, 241.0], [133.012604, 80.0], [144.045395, 92.0], [146.024002, 129.0], [146.060806, 61.0], [147.030396, 284.0], [148.038498, 605.0], [149.044296, 105.0], [150.055099, 134.0], [151.0392, 65.0], [153.017197, 81.0], [157.012604, 82.0], [159.027802, 78.0], [160.039597, 755.0], [161.043396, 96.0], [168.042007, 88.0], [172.039795, 85.0], [174.054199, 131.0], [175.022995, 93.0], [179.034698, 151.0], [193.034698, 984.0], [202.050995, 88.0], [203.083496, 139.0], [228.063202, 318.0], [229.049103, 270.0], [243.086304, 136.0], [247.063202, 63.0], [258.991302, 94.0], [277.003387, 78.0], [279.006195, 119.0], [283.039215, 65.0], [323.116913, 999.0], [324.072693, 228.0], [324.118286, 348.0], [325.11261, 207.0], [327.021088, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 304.1525 Da; putative annotation: N/A; putative formula: C17H25N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CY:scan:1243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340612", "EXTRACTSCAN": "19073", "SCANS": "19073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9431100000-0240562d918bf911b466"}, "peaks": [[51.822601, 144.0], [59.012699, 391.0], [71.012703, 494.0], [73.028198, 348.0], [73.095497, 164.0], [81.809303, 156.0], [83.012398, 250.0], [97.028801, 176.0], [99.007202, 323.0], [101.022598, 167.0], [109.6213, 146.0], [113.023399, 166.0], [117.054703, 209.0], [125.0233, 193.0], [157.064407, 183.0], [159.064499, 192.0], [217.510101, 999.0], [303.149506, 273.0], [409.167694, 232.0], [473.72821, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 23UXW8136A - 40.0 eV (delta mass: 176.0323 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E41_NEG:scan:1649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340613", "EXTRACTSCAN": "19074", "SCANS": "19074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009b-2901000000-109d78ab3e007f0ea484"}, "peaks": [[59.012501, 187.0], [70.578796, 162.0], [71.012398, 201.0], [85.326797, 181.0], [88.038498, 208.0], [95.012199, 244.0], [95.049103, 193.0], [96.602898, 170.0], [100.841904, 168.0], [105.4608, 164.0], [108.020203, 509.0], [109.028, 191.0], [122.015701, 175.0], [123.007401, 521.0], [123.044197, 247.0], [126.161499, 173.0], [136.242096, 163.0], [137.023193, 470.0], [138.030807, 594.0], [152.0112, 179.0], [153.053894, 442.0], [163.368896, 201.0], [167.034195, 215.0], [195.065201, 999.0], [204.053604, 177.0], [225.076202, 411.0], [329.052185, 230.0], [329.087311, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 169.1102 Da; putative annotation: N/A; putative formula: C9H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340614", "EXTRACTSCAN": "19075", "SCANS": "19075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-5905000000-7572cce9621fde325ddd"}, "peaks": [[52.9884, 16.0], [53.768902, 15.0], [57.033798, 25.0], [59.0131, 379.0], [64.7687, 20.0], [67.499702, 16.0], [69.963699, 16.0], [71.013298, 250.0], [73.0289, 58.0], [76.601501, 18.0], [81.033699, 18.0], [83.013397, 24.0], [85.029099, 181.0], [89.024002, 170.0], [89.315201, 19.0], [101.024101, 98.0], [109.029602, 64.0], [114.056099, 40.0], [117.9561, 21.0], [140.071793, 78.0], [143.107605, 551.0], [149.394302, 21.0], [156.139297, 600.0], [180.139206, 27.0], [194.102905, 301.0], [198.150803, 38.0], [242.175598, 92.0], [243.565598, 22.0], [287.430389, 19.0], [302.19751, 101.0], [320.207886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 392.5765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2GC03crt-10242018-3:scan:405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340615", "EXTRACTSCAN": "19076", "SCANS": "19076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0002090000-52fc22812c7839b899e5"}, "peaks": [[62.9622, 19.0], [78.962502, 19.0], [134.051605, 38.0], [158.923706, 38.0], [174.985504, 38.0], [272.969604, 77.0], [328.05249, 173.0], [346.071594, 77.0], [408.014008, 58.0], [426.039612, 58.0], [540.062988, 999.0], [541.093628, 77.0], [662.141907, 38.0], [734.030823, 38.0], [932.642212, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 371.1223 Da; putative annotation: N/A; putative formula: C19H22N3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E9:scan:660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340616", "EXTRACTSCAN": "19077", "SCANS": "19077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9620000000-4a7605f8993b89b5cea3"}, "peaks": [[59.013199, 425.0], [66.9711, 171.0], [71.013298, 369.0], [85.034103, 146.0], [89.024101, 999.0], [101.024498, 238.0], [115.846298, 187.0], [116.116997, 141.0], [119.0327, 191.0], [125.024498, 456.0], [149.045197, 217.0], [168.042404, 210.0], [233.066696, 392.0], [292.106812, 176.0], [397.049713, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 41.9949 Da; putative annotation: N/A; putative formula: C2H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:12255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340617", "EXTRACTSCAN": "19078", "SCANS": "19078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tl-0915300000-1c19bd0fa00ee013559e"}, "peaks": [[133.026901, 159.0], [134.036301, 378.0], [135.039505, 120.0], [149.064606, 294.0], [160.015793, 673.0], [161.017395, 131.0], [161.025803, 283.0], [175.039093, 999.0], [176.0401, 91.0], [178.026093, 138.0], [178.0392, 229.0], [193.051102, 668.0], [233.039597, 105.0], [241.041306, 107.0], [248.550903, 108.0], [265.141815, 280.0], [330.231598, 187.0], [337.095398, 473.0], [365.193512, 197.0], [366.271301, 132.0], [367.114197, 263.0], [374.235413, 399.0], [374.255096, 133.0], [380.605011, 201.0], [388.109406, 474.0], [394.098206, 68.0], [401.611694, 482.0], [402.102203, 276.0], [409.108795, 139.0], [409.144989, 313.0], [409.191589, 139.0], [409.21579, 70.0], [409.250092, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 101.0474 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340618", "EXTRACTSCAN": "19079", "SCANS": "19079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldr-7900000000-d3fccb316aa17a77da2c"}, "peaks": [[59.0177, 703.0], [89.023697, 707.0], [96.9701, 164.0], [100.0429, 250.0], [101.026703, 418.0], [113.025803, 133.0], [113.034103, 177.0], [119.033798, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 62.0373 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:9736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340619", "EXTRACTSCAN": "19080", "SCANS": "19080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vr-0975000000-7489e7a4afa44f225fd3"}, "peaks": [[144.052094, 18.0], [144.061401, 54.0], [155.062302, 38.0], [172.053497, 436.0], [183.041794, 41.0], [184.048492, 61.0], [185.057999, 185.0], [185.097794, 82.0], [187.079102, 701.0], [196.059006, 85.0], [197.057404, 233.0], [198.065903, 170.0], [198.073303, 21.0], [199.064499, 21.0], [199.074402, 43.0], [209.060501, 87.0], [213.092407, 397.0], [239.069504, 23.0], [257.080597, 182.0], [269.156403, 999.0], [295.164307, 52.0], [296.145996, 26.0], [313.147614, 427.0], [313.170807, 27.0], [313.189606, 80.0], [329.951996, 55.0], [339.164093, 83.0], [357.170013, 542.0], [375.17691, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Chloroindole-2-carboxylic acid (delta mass: 79.0139 Da; putative annotation: N/A; putative formula: C3HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N12_D2_2_NEG:scan:1589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340620", "EXTRACTSCAN": "19081", "SCANS": "19081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-1590000000-d5cb4670e96ba1071771"}, "peaks": [[57.0336, 24.0], [59.012798, 23.0], [60.375999, 13.0], [71.276604, 14.0], [73.028603, 15.0], [73.377701, 14.0], [78.918098, 19.0], [79.956497, 82.0], [80.9161, 22.0], [80.964104, 100.0], [83.049301, 16.0], [87.007797, 14.0], [92.049797, 21.0], [96.959297, 122.0], [114.809097, 14.0], [136.076294, 18.0], [143.025101, 16.0], [149.060501, 26.0], [163.030502, 42.0], [175.039703, 64.0], [175.0755, 21.0], [178.062698, 15.0], [185.035202, 24.0], [193.050293, 519.0], [193.084503, 92.0], [193.974503, 32.0], [193.994995, 521.0], [209.017899, 128.0], [211.076797, 24.0], [214.001495, 214.0], [222.026993, 60.0], [228.987106, 20.0], [229.025208, 999.0], [229.046097, 38.0], [229.089706, 49.0], [229.122604, 22.0], [231.078201, 16.0], [258.054901, 21.0], [258.100403, 19.0], [273.008392, 215.0], [273.043915, 133.0], [273.080811, 171.0], [273.116913, 116.0], [273.150787, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 294.2083 Da; putative annotation: N/A; putative formula: C20H26N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340621", "EXTRACTSCAN": "19082", "SCANS": "19082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-8db77403480e1cd46f05"}, "peaks": [[80.963402, 34.0], [96.9589, 15.0], [146.959793, 16.0], [174.9552, 37.0], [183.011398, 14.0], [293.179413, 89.0], [325.184387, 999.0], [421.228485, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 444.3579 Da; putative annotation: N/A; putative formula: C25H44N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.393000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097164_n:scan:2269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340622", "EXTRACTSCAN": "19083", "SCANS": "19083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9800000000-e27016a76a91f4b02f5f"}, "peaks": [[59.012402, 999.0], [59.613899, 133.0], [69.798103, 154.0], [71.012398, 779.0], [71.663498, 147.0], [72.499802, 151.0], [72.991402, 305.0], [73.028, 139.0], [85.028099, 159.0], [89.023102, 924.0], [91.223701, 160.0], [101.022797, 845.0], [112.303497, 166.0], [112.912201, 141.0], [113.023003, 590.0], [119.0336, 433.0], [121.028503, 193.0], [129.513794, 151.0], [129.848999, 168.0], [132.530899, 147.0], [146.326996, 139.0], [149.404602, 178.0], [169.441498, 161.0], [178.001694, 155.0], [193.035202, 433.0], [207.102203, 188.0], [211.132401, 177.0], [365.275604, 188.0], [385.492096, 192.0], [419.791504, 191.0], [637.395996, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 144.0406 Da; putative annotation: Massbank:PR309125 Hydroxymethylglutaric acid; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_175_EF15-RtExud-NH4NO3-Nfree-w5-12h_5__365:scan:4503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340623", "EXTRACTSCAN": "19084", "SCANS": "19084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6931000000-43420ef36bd55053306b"}, "peaks": [[55.390499, 20.0], [57.033501, 327.0], [59.012699, 573.0], [71.012901, 276.0], [73.028503, 113.0], [83.012802, 36.0], [89.023598, 324.0], [89.578102, 19.0], [94.271301, 23.0], [99.044502, 311.0], [101.023697, 329.0], [106.890099, 21.0], [113.023804, 179.0], [119.034203, 130.0], [123.044601, 129.0], [125.023804, 94.0], [131.034103, 33.0], [141.0159, 85.0], [143.033798, 103.0], [161.044601, 999.0], [178.991196, 110.0], [179.055298, 254.0], [192.988098, 24.0], [198.998306, 214.0], [203.054001, 27.0], [216.988495, 34.0], [219.004303, 199.0], [220.145905, 43.0], [233.064896, 44.0], [234.995895, 27.0], [239.010406, 48.0], [241.009598, 47.0], [254.984497, 33.0], [263.075806, 301.0], [282.97821, 88.0], [293.684113, 24.0], [323.096405, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AU229362 PHIP|2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine|1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine (delta mass: 44.0613 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_A5M_Neg_MS2_rep2:scan:2609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340624", "EXTRACTSCAN": "19085", "SCANS": "19085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0950000000-824708289d99c13ca48f"}, "peaks": [[165.128006, 874.0], [167.070602, 999.0], [168.077606, 812.0], [175.940903, 687.0], [181.062393, 468.0], [194.072906, 562.0], [195.137604, 812.0], [201.835403, 562.0], [203.227203, 250.0], [206.166, 343.0], [208.090393, 624.0], [223.102402, 905.0], [230.725906, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 372.2861 Da; putative annotation: N/A; putative formula: C18H32N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:12122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340625", "EXTRACTSCAN": "19086", "SCANS": "19086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9611000000-e37838c84579bd53f08c"}, "peaks": [[53.218899, 142.0], [54.6805, 149.0], [57.1236, 143.0], [59.013199, 641.0], [59.686699, 134.0], [61.987801, 161.0], [63.387901, 152.0], [71.013298, 999.0], [73.0289, 464.0], [79.467903, 177.0], [82.841698, 153.0], [85.029198, 406.0], [87.008301, 273.0], [89.023903, 305.0], [91.913597, 496.0], [99.008598, 269.0], [101.0242, 818.0], [112.985603, 242.0], [113.024399, 539.0], [125.024803, 179.0], [134.278503, 164.0], [144.660294, 197.0], [149.872696, 173.0], [154.988602, 189.0], [161.045502, 335.0], [169.014099, 466.0], [176.855804, 168.0], [178.161301, 159.0], [207.117798, 156.0], [218.353104, 184.0], [243.742401, 170.0], [258.063599, 171.0], [264.949097, 189.0], [276.804108, 153.0], [300.668793, 166.0], [327.493805, 185.0], [343.287415, 188.0], [391.914703, 185.0], [426.46991, 175.0], [507.946991, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 100.0319 Da; putative annotation: N/A; putative formula: C8H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P24:scan:19104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340626", "EXTRACTSCAN": "19087", "SCANS": "19087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-0930000000-1c83e852ba4138ebe55d"}, "peaks": [[101.028297, 686.0], [117.0373, 550.0], [158.051407, 538.0], [159.045807, 999.0], [159.047806, 437.0], [159.049805, 219.0], [159.049805, 301.0], [160.049301, 692.0], [160.053406, 390.0], [160.053406, 597.0], [163.060699, 633.0], [171.051407, 532.0], [175.993301, 597.0], [176.003799, 520.0], [176.947403, 59.0], [177.906204, 296.0], [187.045197, 414.0], [189.030304, 443.0], [189.047699, 644.0], [189.056503, 384.0], [189.058701, 449.0], [189.058701, 609.0], [189.060898, 402.0], [219.064606, 118.0], [219.069305, 467.0], [219.069305, 532.0], [220.072403, 609.0], [238.364502, 59.0], [279.052399, 703.0], [279.055115, 408.0], [279.057709, 325.0], [279.07901, 254.0], [279.081604, 579.0], [279.086914, 307.0], [279.110809, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 54.0233 Da; putative annotation: N/A; putative formula: C2H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S2_W1:scan:477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340627", "EXTRACTSCAN": "19088", "SCANS": "19088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-7920000000-fc784ba6bb9353e56b1b"}, "peaks": [[59.014, 553.0], [61.990398, 284.0], [79.958603, 537.0], [80.966698, 108.0], [89.0252, 227.0], [108.020699, 250.0], [123.045303, 999.0], [151.042603, 590.0], [179.091003, 321.0], [223.074905, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S3_W1:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340628", "EXTRACTSCAN": "19089", "SCANS": "19089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6960000000-b2bb0745fd1a05163ec6"}, "peaks": [[61.986301, 409.0], [72.052902, 98.0], [91.058098, 331.0], [134.056107, 134.0], [148.077194, 70.0], [164.073303, 999.0], [220.101593, 257.0], [220.1745, 557.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 220.0797 Da; putative annotation: N/A; putative formula: C8H17N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340629", "EXTRACTSCAN": "19090", "SCANS": "19090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-b62fc1952a5640df6268"}, "peaks": [[68.995598, 174.0], [121.056, 103.0], [122.060699, 154.0], [138.054596, 164.0], [150.055603, 999.0], [152.066696, 230.0], [166.0495, 540.0], [168.068604, 997.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 54.0115 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340630", "EXTRACTSCAN": "19091", "SCANS": "19091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200000000-0c3715f64e332d2748bf"}, "peaks": [[51.851501, 100.0], [59.012798, 393.0], [71.012802, 260.0], [72.992104, 174.0], [73.028297, 126.0], [75.007896, 883.0], [83.012802, 95.0], [85.028503, 422.0], [85.520599, 95.0], [87.007896, 999.0], [89.023804, 489.0], [95.012497, 108.0], [95.470398, 91.0], [97.028801, 122.0], [99.007797, 471.0], [101.023598, 231.0], [111.008102, 147.0], [113.023399, 379.0], [141.018707, 165.0], [145.395203, 108.0], [172.320908, 116.0], [199.759598, 92.0], [202.9487, 82.0], [225.674393, 206.0], [439.148285, 206.0], [557.207886, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 25.978 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "115.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_Pool006:scan:2133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340631", "EXTRACTSCAN": "19092", "SCANS": "19092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-9700000000-b50a26ebc28f3a7bae37"}, "peaks": [[51.3965, 107.0], [52.6418, 122.0], [59.012501, 114.0], [65.492203, 105.0], [68.994499, 466.0], [71.012497, 212.0], [71.449898, 110.0], [74.772903, 112.0], [80.997299, 120.0], [87.9618, 125.0], [88.039001, 122.0], [89.013199, 622.0], [94.631302, 99.0], [104.633797, 97.0], [114.054802, 999.0], [114.899002, 113.0], [114.932602, 244.0], [115.002296, 335.0], [115.058601, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 356.1621 Da; putative annotation: N/A; putative formula: C21H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:10843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340632", "EXTRACTSCAN": "19093", "SCANS": "19093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-8910100000-6517515b64486002d2b4"}, "peaks": [[50.4594, 162.0], [51.943501, 152.0], [54.976898, 200.0], [59.0131, 459.0], [63.999901, 185.0], [65.552498, 171.0], [68.600098, 209.0], [71.013199, 449.0], [73.028801, 219.0], [89.024002, 999.0], [90.037201, 200.0], [99.962196, 198.0], [100.877602, 205.0], [101.024101, 393.0], [121.169502, 216.0], [125.0243, 706.0], [131.035004, 215.0], [144.359802, 194.0], [157.014603, 207.0], [167.107697, 457.0], [169.014008, 636.0], [170.693207, 216.0], [179.953293, 244.0], [201.320099, 228.0], [293.087402, 400.0], [343.153412, 252.0], [428.097687, 225.0], [428.563202, 228.0], [468.109406, 253.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 370.2709 Da; putative annotation: N/A; putative formula: C18H30N10O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:12295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340633", "EXTRACTSCAN": "19094", "SCANS": "19094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdo-7921200000-ef1095a30e541a9e80b9"}, "peaks": [[50.006401, 102.0], [52.052799, 104.0], [58.427299, 108.0], [58.4953, 136.0], [58.881001, 117.0], [59.013199, 388.0], [61.4538, 121.0], [63.904301, 114.0], [71.013298, 711.0], [73.028999, 284.0], [77.643997, 115.0], [77.939796, 121.0], [78.147301, 139.0], [85.029099, 157.0], [89.024002, 264.0], [91.9142, 284.0], [101.0242, 999.0], [110.546303, 132.0], [112.985703, 217.0], [113.024597, 390.0], [143.747803, 134.0], [146.923904, 155.0], [146.938797, 420.0], [159.029694, 186.0], [161.0457, 252.0], [174.955795, 219.0], [190.928406, 481.0], [197.971802, 169.0], [220.440704, 140.0], [223.826706, 154.0], [250.638794, 151.0], [258.915802, 152.0], [293.211395, 224.0], [294.215698, 301.0], [311.465302, 135.0], [343.003906, 147.0], [351.360687, 139.0], [468.743408, 189.0], [477.510986, 166.0], [485.312408, 345.0], [486.315613, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 204.1361 Da; putative annotation: N/A; putative formula: C10H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230517_03_HETE_100:scan:977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340634", "EXTRACTSCAN": "19095", "SCANS": "19095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k92-2900000000-ff6c37aa5fdfeb275563"}, "peaks": [[59.013802, 246.0], [69.034401, 102.0], [71.013702, 131.0], [81.0345, 122.0], [83.050102, 130.0], [85.029404, 179.0], [95.050102, 327.0], [97.029404, 150.0], [99.044998, 156.0], [107.050003, 105.0], [109.029297, 77.0], [109.065697, 457.0], [111.044998, 182.0], [115.039902, 158.0], [121.029404, 80.0], [121.065804, 153.0], [123.044998, 149.0], [123.081497, 108.0], [125.060699, 97.0], [127.040001, 121.0], [129.091995, 85.0], [133.065598, 89.0], [135.081497, 105.0], [136.052902, 105.0], [137.060699, 317.0], [139.076401, 93.0], [141.091995, 131.0], [145.050507, 217.0], [147.081406, 91.0], [151.076401, 999.0], [153.055603, 142.0], [157.050507, 341.0], [159.066101, 98.0], [163.076401, 95.0], [165.055496, 87.0], [167.071198, 89.0], [169.050705, 90.0], [171.066406, 76.0], [175.076508, 123.0], [177.092194, 96.0], [179.071503, 81.0], [183.066299, 182.0], [189.091904, 94.0], [195.066193, 222.0], [221.081696, 100.0], [233.081802, 77.0], [251.092499, 101.0], [301.180908, 158.0], [381.191895, 125.0], [399.202515, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 62.0001 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:1210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340635", "EXTRACTSCAN": "19096", "SCANS": "19096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bd-2920000000-447d08843ec520527634"}, "peaks": [[57.033199, 25.0], [59.012501, 42.0], [69.033203, 102.0], [71.012398, 50.0], [72.991798, 51.0], [73.028198, 25.0], [79.0541, 27.0], [81.033203, 98.0], [83.048897, 91.0], [85.028099, 98.0], [88.039001, 27.0], [95.049004, 95.0], [97.028198, 47.0], [97.064598, 129.0], [99.0439, 58.0], [99.924599, 42.0], [108.0205, 78.0], [109.028297, 29.0], [111.043999, 31.0], [112.050499, 333.0], [113.023102, 81.0], [113.034798, 80.0], [113.047203, 38.0], [113.053802, 199.0], [113.059898, 37.0], [115.002602, 46.0], [116.927399, 155.0], [123.043999, 999.0], [125.023201, 61.0], [125.0597, 25.0], [138.963593, 31.0], [139.038895, 117.0], [141.054703, 600.0], [143.034103, 24.0], [155.100693, 27.0], [156.893997, 69.0], [161.044495, 66.0], [167.034103, 245.0], [167.070496, 29.0], [167.143097, 30.0], [169.0495, 31.0], [182.953995, 59.0], [185.044296, 123.0], [198.088196, 60.0], [199.091293, 477.0], [211.133698, 35.0], [229.035095, 743.0], [229.071899, 356.0], [229.1026, 82.0], [229.143494, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_029:scan:1755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340636", "EXTRACTSCAN": "19097", "SCANS": "19097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8900000000-a663f6326e6107bf7fdf"}, "peaks": [[57.033298, 579.0], [58.164101, 176.0], [59.012798, 919.0], [71.012901, 247.0], [72.992302, 461.0], [73.028397, 408.0], [83.049202, 403.0], [85.028099, 458.0], [87.007896, 448.0], [95.049103, 260.0], [97.028099, 221.0], [97.065102, 325.0], [99.007797, 355.0], [99.043098, 298.0], [109.0644, 271.0], [111.043999, 444.0], [111.0802, 268.0], [113.023399, 249.0], [119.085602, 282.0], [121.0644, 276.0], [123.044296, 273.0], [125.0597, 208.0], [127.040398, 183.0], [127.074203, 196.0], [135.0802, 229.0], [137.095596, 999.0], [153.091507, 271.0], [155.1064, 390.0], [163.075394, 258.0], [163.110901, 208.0], [180.933304, 169.0], [181.085602, 528.0], [181.122406, 175.0], [199.094604, 207.0], [243.125504, 199.0], [261.170685, 171.0], [287.110992, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-Lactoylglutathione (delta mass: 170.0062 Da; putative annotation: N/A; putative formula: C3H6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC1-0803-NEG:scan:1957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340637", "EXTRACTSCAN": "19098", "SCANS": "19098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0139020000-9ddf7422a138c6910967"}, "peaks": [[146.049606, 64.0], [168.990494, 103.0], [215.067902, 318.0], [249.064499, 42.0], [272.099304, 131.0], [306.081696, 371.0], [378.103088, 999.0], [548.108276, 124.0], [548.130676, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 159.7831 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.855000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340638", "EXTRACTSCAN": "19099", "SCANS": "19099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9701000000-4af9685f95baf5d7280f"}, "peaks": [[55.018002, 69.0], [57.033501, 85.0], [59.012798, 761.0], [71.012802, 716.0], [72.991997, 286.0], [73.028397, 283.0], [74.024002, 57.0], [75.007698, 247.0], [78.958099, 104.0], [80.964203, 128.0], [83.012802, 173.0], [85.028503, 734.0], [87.007797, 601.0], [89.023399, 443.0], [95.012802, 157.0], [96.959099, 253.0], [97.028503, 75.0], [99.007797, 194.0], [99.044296, 61.0], [101.023499, 740.0], [103.002701, 189.0], [103.074303, 53.0], [111.007698, 124.0], [112.039497, 53.0], [113.023499, 999.0], [114.026604, 56.0], [115.039001, 57.0], [117.018204, 51.0], [119.033897, 128.0], [125.023697, 61.0], [127.039299, 227.0], [129.018494, 179.0], [131.034195, 123.0], [143.033997, 101.0], [145.0495, 72.0], [157.013702, 66.0], [161.0448, 151.0], [163.060699, 73.0], [175.024307, 102.0], [177.076904, 59.0], [189.040207, 207.0], [193.071396, 432.0], [201.040604, 56.0], [207.050293, 207.0], [210.779404, 53.0], [275.077515, 119.0], [351.094513, 224.0], [352.124115, 107.0], [353.0513, 73.0], [353.110199, 682.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norisoboldine (delta mass: 283.1047 Da; putative annotation: N/A; putative formula: C17H19NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G4_GG4_01_3234:scan:409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340639", "EXTRACTSCAN": "19100", "SCANS": "19100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-8c57585f8d467020f44d"}, "peaks": [[111.573502, 11.0], [135.855392, 20.0], [170.8629, 37.0], [266.912506, 11.0], [267.06131, 45.0], [282.088898, 221.0], [292.172913, 11.0], [297.112091, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 79.9369 Da; putative annotation: N/A; putative formula: OS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340640", "EXTRACTSCAN": "19101", "SCANS": "19101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-2910000000-f0e3e209e804e9385ff0"}, "peaks": [[79.955902, 729.0], [80.963898, 14.0], [81.951698, 20.0], [96.958603, 16.0], [123.0075, 262.0], [123.043701, 40.0], [135.0439, 69.0], [136.015594, 12.0], [136.051804, 17.0], [137.994598, 12.0], [138.013397, 16.0], [138.031006, 999.0], [151.039001, 303.0], [151.057404, 63.0], [151.075104, 31.0], [153.018097, 69.0], [153.029205, 41.0], [153.044403, 33.0], [153.054596, 830.0], [202.964905, 14.0], [217.988403, 125.0], [232.993393, 19.0], [233.012207, 388.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 230.0793 Da; putative annotation: N/A; putative formula: C10H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340641", "EXTRACTSCAN": "19102", "SCANS": "19102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-9401000000-a9735684ed80277a2633"}, "peaks": [[59.012699, 706.0], [61.096699, 152.0], [68.712601, 147.0], [69.033501, 197.0], [71.012703, 894.0], [71.049202, 153.0], [72.519997, 115.0], [72.991997, 182.0], [73.028503, 445.0], [74.305603, 138.0], [75.008003, 427.0], [76.411201, 132.0], [83.013, 505.0], [83.0494, 193.0], [85.028503, 864.0], [86.023804, 135.0], [87.007698, 999.0], [89.022903, 160.0], [95.012802, 244.0], [96.959297, 229.0], [97.028397, 242.0], [99.008003, 237.0], [99.044296, 196.0], [101.023499, 424.0], [109.028503, 214.0], [111.044098, 262.0], [112.015701, 222.0], [113.023201, 687.0], [127.039101, 752.0], [133.050095, 285.0], [145.050507, 192.0], [150.833801, 163.0], [177.076904, 434.0], [182.5513, 140.0], [189.040695, 408.0], [220.692093, 727.0], [303.158203, 162.0], [381.144287, 885.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 386.1968 Da; putative annotation: N/A; putative formula: C21H22N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340642", "EXTRACTSCAN": "19103", "SCANS": "19103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g1-6900000000-982bb7089deac8ad66eb"}, "peaks": [[57.033298, 173.0], [59.012501, 304.0], [66.041801, 133.0], [71.012604, 357.0], [72.991798, 196.0], [85.028099, 794.0], [95.012604, 259.0], [99.0075, 210.0], [103.002602, 221.0], [113.023201, 999.0], [126.600601, 184.0], [127.050201, 462.0], [138.215393, 149.0], [138.227997, 146.0], [154.061798, 208.0], [159.117096, 277.0], [193.034607, 263.0], [197.066803, 276.0], [204.098404, 158.0], [305.173798, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 146.0687 Da; putative annotation: N/A; putative formula: C7H15O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:4055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340643", "EXTRACTSCAN": "19104", "SCANS": "19104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9732000000-e6a5b89c2f841fe262ed"}, "peaks": [[55.016499, 171.0], [59.012199, 999.0], [71.009598, 200.0], [73.026299, 171.0], [82.020897, 171.0], [85.026199, 171.0], [87.006104, 171.0], [89.024597, 200.0], [95.009499, 171.0], [100.038696, 171.0], [101.023598, 400.0], [102.0532, 171.0], [113.019203, 171.0], [119.016197, 200.0], [142.019196, 171.0], [143.039307, 171.0], [161.039505, 400.0], [190.014404, 171.0], [212.050507, 171.0], [220.077805, 171.0], [227.197998, 200.0], [265.10791, 171.0], [267.139099, 171.0], [309.073608, 171.0], [325.187286, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 60.1667 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MOCK_24HRS_B_LIPID_077_NEG_24Mar16_Legolas_Mclass:scan:7419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340644", "EXTRACTSCAN": "19105", "SCANS": "19105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024s-0950000000-4334c0a8d9a8be0c2349"}, "peaks": [[107.2668, 135.0], [124.340103, 59.0], [127.1791, 122.0], [128.094101, 144.0], [130.265594, 277.0], [141.093399, 114.0], [155.119095, 60.0], [155.989807, 71.0], [156.875198, 60.0], [171.233093, 74.0], [173.126007, 999.0], [179.223907, 49.0], [185.102798, 91.0], [187.227203, 169.0], [193.238297, 92.0], [195.056793, 721.0], [197.185593, 266.0], [198.068207, 121.0], [199.188095, 117.0], [211.236099, 881.0], [226.351395, 409.0], [227.373505, 53.0], [237.281998, 762.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 986.5097 Da; putative annotation: N/A; putative formula: C63H66N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1147.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340645", "EXTRACTSCAN": "19106", "SCANS": "19106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000010-180a4f7eab79f087f115"}, "peaks": [[85.028503, 217.0], [86.536903, 48.0], [89.023499, 551.0], [95.012901, 89.0], [97.028198, 82.0], [101.023499, 535.0], [113.0233, 785.0], [124.0159, 149.0], [125.023499, 130.0], [131.034607, 84.0], [138.836502, 55.0], [143.034698, 87.0], [146.021301, 57.0], [147.763397, 67.0], [161.044907, 999.0], [179.055695, 99.0], [185.644104, 56.0], [213.904297, 63.0], [220.584595, 240.0], [244.028793, 57.0], [303.150909, 68.0], [323.100189, 110.0], [396.542389, 54.0], [597.476624, 55.0], [879.465271, 86.0], [897.495972, 260.0], [939.489075, 100.0], [1059.536133, 91.0], [1097.716675, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1266.9571 Da; putative annotation: N/A; putative formula: C88H122N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1575.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:736_SFG-WM_n:scan:4760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340646", "EXTRACTSCAN": "19107", "SCANS": "19107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6891100000-171a05183d3b04f5ee69"}, "peaks": [[78.958099, 83.0], [83.012901, 81.0], [87.002098, 80.0], [87.007797, 877.0], [89.023399, 108.0], [100.039299, 55.0], [101.0233, 111.0], [112.039497, 78.0], [113.023399, 136.0], [115.002701, 50.0], [119.034203, 57.0], [126.054901, 100.0], [138.054306, 50.0], [142.049805, 131.0], [143.034607, 68.0], [152.994598, 92.0], [154.050201, 268.0], [161.044403, 69.0], [161.226105, 37.0], [168.065903, 62.0], [170.045502, 64.0], [179.054596, 50.0], [198.725296, 37.0], [281.248108, 255.0], [282.253113, 79.0], [290.087585, 999.0], [291.091187, 250.0], [292.092987, 104.0], [301.547485, 38.0], [305.03009, 113.0], [305.066406, 48.0], [350.305115, 40.0], [399.970306, 46.0], [417.239105, 147.0], [447.895996, 48.0], [483.031494, 39.0], [499.462708, 44.0], [713.571472, 43.0], [1366.752441, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 176.0322 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060056:scan:619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340647", "EXTRACTSCAN": "19108", "SCANS": "19108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-20edaa31774a853b5742"}, "peaks": [[95.013802, 30.0], [113.024399, 336.0], [123.032303, 23.0], [131.4879, 12.0], [131.4944, 13.0], [131.510605, 22.0], [131.522903, 16.0], [138.056, 80.0], [148.040207, 46.0], [157.014297, 12.0], [175.024597, 307.0], [178.050598, 24.0], [181.037598, 16.0], [196.061295, 999.0], [310.092194, 10.0], [354.082001, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 962.617 Da; putative annotation: N/A; putative formula: C47H82N10O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1125.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340648", "EXTRACTSCAN": "19109", "SCANS": "19109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0691-5910101000-01e9d61feff52c7aea33"}, "peaks": [[57.033699, 51.0], [59.012901, 369.0], [70.926903, 44.0], [71.0131, 167.0], [73.028702, 247.0], [85.0289, 177.0], [86.000397, 93.0], [87.008102, 242.0], [89.023697, 88.0], [101.024101, 94.0], [103.040199, 97.0], [113.024803, 49.0], [115.039803, 139.0], [119.022003, 48.0], [119.034599, 80.0], [131.035004, 203.0], [143.034897, 262.0], [145.0504, 79.0], [155.409897, 62.0], [155.965393, 51.0], [163.060898, 212.0], [169.123398, 999.0], [175.473907, 52.0], [205.071793, 345.0], [337.230011, 62.0], [339.2547, 56.0], [350.286804, 72.0], [479.249298, 520.0], [528.941589, 63.0], [649.381226, 514.0], [950.99823, 62.0], [1104.61145, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 356.2024 Da; putative annotation: N/A; putative formula: C19H32O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:1629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340649", "EXTRACTSCAN": "19110", "SCANS": "19110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-4209052000-fc4bcd6d41cf60f6bc50"}, "peaks": [[50.3405, 65.0], [59.014198, 507.0], [60.695999, 85.0], [67.6679, 74.0], [71.014297, 197.0], [89.025002, 239.0], [89.629303, 69.0], [93.342598, 82.0], [101.025101, 177.0], [103.913498, 82.0], [113.024803, 71.0], [119.0354, 89.0], [162.6008, 70.0], [167.280396, 66.0], [173.099197, 117.0], [286.900391, 73.0], [311.203186, 696.0], [329.213806, 588.0], [337.1828, 344.0], [355.193512, 999.0], [489.072815, 77.0], [517.250916, 350.0], [535.255493, 992.0], [591.192078, 118.0], [621.200073, 114.0], [697.306519, 733.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 (delta mass: 54.0271 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "164.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC2_p_1:scan:1172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340650", "EXTRACTSCAN": "19111", "SCANS": "19111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9500000000-aff30ae547baf58b3ccb"}, "peaks": [[53.419701, 213.0], [66.009804, 999.0], [69.923698, 214.0], [81.397797, 241.0], [92.1399, 260.0], [110.026703, 281.0], [120.054497, 313.0], [123.313904, 242.0], [135.1651, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_019:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340651", "EXTRACTSCAN": "19112", "SCANS": "19112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9400000000-1be9afe1474ede8b69e7"}, "peaks": [[57.0336, 202.0], [59.0126, 523.0], [71.012802, 360.0], [72.992401, 224.0], [73.028397, 347.0], [75.007401, 999.0], [81.621101, 142.0], [84.851799, 151.0], [85.028, 527.0], [87.007103, 956.0], [95.0112, 153.0], [97.027901, 166.0], [99.007004, 232.0], [101.022598, 212.0], [103.002098, 376.0], [113.022797, 315.0], [127.037201, 158.0], [129.017593, 689.0], [143.033203, 323.0], [146.431702, 161.0], [323.747986, 157.0], [360.86731, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 436.1587 Da; putative annotation: N/A; putative formula: C21H29N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CCP:scan:845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340652", "EXTRACTSCAN": "19113", "SCANS": "19113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l4i-8902000000-aabde71f552b47189685"}, "peaks": [[55.198299, 155.0], [55.447701, 162.0], [58.004902, 219.0], [59.012699, 794.0], [68.824997, 135.0], [71.012802, 929.0], [73.028702, 419.0], [83.012802, 658.0], [97.028503, 401.0], [101.023399, 605.0], [112.316803, 143.0], [115.039101, 619.0], [116.923698, 180.0], [121.147598, 161.0], [125.023598, 485.0], [133.049606, 202.0], [157.049896, 224.0], [171.066498, 191.0], [175.060699, 999.0], [196.275803, 158.0], [219.049393, 361.0], [303.142914, 568.0], [305.461792, 148.0], [365.143799, 449.0], [541.215088, 242.0], [543.871094, 174.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 545.5543 Da; putative annotation: N/A; putative formula: C37H71NO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.605000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_28:scan:10157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340653", "EXTRACTSCAN": "19114", "SCANS": "19114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0100009000-d54f5d4006f492191799"}, "peaks": [[150.934494, 79.0], [151.047806, 999.0], [288.297485, 79.0], [324.685211, 79.0], [412.266693, 86.0], [509.525787, 79.0], [512.374207, 79.0], [548.542175, 79.0], [610.901672, 79.0], [668.548706, 559.0], [668.577515, 629.0], [668.581604, 559.0], [668.585693, 378.0], [668.585693, 480.0], [668.589783, 511.0], [668.589783, 897.0], [668.598083, 449.0], [668.610413, 346.0], [668.614502, 669.0], [668.618591, 102.0], [669.601013, 299.0], [669.601013, 629.0], [669.605103, 535.0], [669.605103, 645.0], [670.608826, 472.0], [670.653992, 157.0], [670.756897, 94.0], [714.592285, 472.0], [714.617798, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 134.0215 Da; putative annotation: N/A; putative formula: C5H2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:1667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340654", "EXTRACTSCAN": "19115", "SCANS": "19115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdt-2910000000-d1d60fc17e3d6751b0d7"}, "peaks": [[51.865799, 162.0], [59.012299, 212.0], [64.440002, 172.0], [64.687698, 183.0], [71.012604, 321.0], [73.028, 198.0], [79.956497, 170.0], [86.193901, 161.0], [95.012497, 329.0], [101.423698, 166.0], [107.049301, 170.0], [108.0205, 329.0], [111.007599, 182.0], [121.027702, 191.0], [123.007401, 604.0], [123.043701, 326.0], [125.022797, 195.0], [137.022995, 659.0], [137.097305, 163.0], [138.030502, 418.0], [152.011002, 186.0], [153.054596, 667.0], [163.0392, 271.0], [165.018295, 376.0], [181.8358, 193.0], [189.035599, 170.0], [195.065598, 999.0], [197.046005, 169.0], [203.877396, 159.0], [208.800095, 195.0], [225.076508, 276.0], [248.8992, 169.0], [261.135895, 171.0], [270.963593, 198.0], [329.014404, 222.0], [329.085785, 492.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 252.1724 Da; putative annotation: N/A; putative formula: C15H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:3396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340655", "EXTRACTSCAN": "19116", "SCANS": "19116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8229000000-864003f65ddabb8b7ce4"}, "peaks": [[59.012501, 894.0], [59.564499, 126.0], [60.662399, 117.0], [61.197102, 148.0], [63.044498, 142.0], [69.033096, 116.0], [71.012398, 439.0], [72.992104, 170.0], [83.048798, 181.0], [85.028297, 197.0], [89.022903, 291.0], [97.028099, 139.0], [101.023003, 172.0], [111.000801, 124.0], [121.028198, 127.0], [137.059296, 121.0], [157.084793, 154.0], [208.037094, 135.0], [239.128601, 199.0], [253.437103, 119.0], [266.290009, 140.0], [273.170013, 212.0], [279.159912, 173.0], [305.172211, 143.0], [323.186493, 357.0], [326.081207, 205.0], [332.275604, 145.0], [341.099091, 645.0], [341.159698, 548.0], [341.197113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 55.9793 Da; putative annotation: N/A; putative formula: C2HP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_030:scan:1561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340656", "EXTRACTSCAN": "19117", "SCANS": "19117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-b72d700376052a31bb52"}, "peaks": [[57.033501, 386.0], [59.0126, 999.0], [71.012901, 425.0], [72.992203, 715.0], [75.007301, 336.0], [80.963303, 359.0], [85.027901, 352.0], [87.007896, 554.0], [96.043503, 287.0], [97.027298, 272.0], [99.007103, 305.0], [101.023201, 260.0], [111.043297, 334.0], [112.038101, 281.0], [113.0224, 339.0], [137.059097, 319.0], [138.054001, 351.0], [139.039902, 319.0], [185.094406, 420.0], [229.123505, 547.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309003 Sinapoylhexoside (isomer of 955) (delta mass: 695.2813 Da; putative annotation: N/A; putative formula: C45H38N5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1080.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340657", "EXTRACTSCAN": "19118", "SCANS": "19118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0091000000-536272ce31861ca3ef6d"}, "peaks": [[190.026596, 31.0], [190.029007, 25.0], [205.039505, 49.0], [205.042297, 177.0], [205.045105, 484.0], [205.047897, 813.0], [205.050598, 999.0], [205.053406, 741.0], [205.056198, 420.0], [205.059006, 135.0], [205.061798, 39.0], [206.048294, 26.0], [206.051102, 44.0], [206.053894, 56.0], [206.056702, 42.0], [206.059601, 25.0], [223.050095, 28.0], [223.053299, 100.0], [223.056396, 203.0], [223.059601, 312.0], [223.062805, 306.0], [223.065903, 196.0], [223.069107, 93.0], [223.072205, 27.0], [247.050797, 25.0], [247.054504, 61.0], [247.058197, 101.0], [247.061798, 117.0], [247.065506, 83.0], [247.069199, 45.0], [265.063812, 25.0], [265.067902, 43.0], [265.071991, 53.0], [265.075989, 40.0], [294.127899, 29.0], [294.13269, 44.0], [294.137512, 43.0], [294.142303, 28.0], [325.08371, 23.0], [325.089294, 37.0], [325.094788, 40.0], [325.100403, 26.0], [385.095001, 61.0], [385.102203, 136.0], [385.109314, 218.0], [385.116486, 235.0], [385.123688, 158.0], [385.130798, 82.0], [385.138, 24.0], [386.115295, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1026.3015 Da; putative annotation: N/A; putative formula: C49H54O24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1205.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340658", "EXTRACTSCAN": "19119", "SCANS": "19119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2912010000-297c0c560f92d27810a4"}, "peaks": [[85.028099, 103.0], [87.007401, 61.0], [89.023003, 588.0], [91.800003, 47.0], [95.012497, 59.0], [96.958801, 17.0], [97.028, 44.0], [99.007401, 29.0], [101.023003, 540.0], [102.026398, 13.0], [111.007401, 11.0], [113.023003, 710.0], [114.026497, 18.0], [115.038803, 17.0], [119.0336, 359.0], [125.023003, 162.0], [131.033707, 92.0], [139.038803, 14.0], [141.018005, 16.0], [143.033798, 151.0], [149.044098, 41.0], [159.028793, 12.0], [161.044403, 479.0], [162.047607, 12.0], [167.033798, 11.0], [179.054993, 999.0], [180.058304, 25.0], [203.054901, 15.0], [221.065903, 446.0], [222.069504, 14.0], [245.065994, 12.0], [263.077301, 88.0], [281.088013, 34.0], [305.086609, 27.0], [323.097809, 102.0], [341.10849, 167.0], [383.11911, 498.0], [384.120697, 35.0], [407.118896, 11.0], [425.127686, 17.0], [443.141388, 26.0], [485.150909, 35.0], [503.161285, 59.0], [539.134521, 14.0], [545.17157, 437.0], [546.172729, 31.0], [665.214294, 122.0], [666.21521, 11.0], [701.189819, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 256.2408 Da; putative annotation: N/A; putative formula: C16H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:10253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340659", "EXTRACTSCAN": "19120", "SCANS": "19120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4779000000-8aad70a620fa083b497d"}, "peaks": [[54.918701, 148.0], [59.012501, 579.0], [117.759598, 154.0], [129.718597, 183.0], [133.513199, 153.0], [141.877594, 185.0], [142.204895, 152.0], [180.911407, 161.0], [195.933502, 153.0], [203.455505, 180.0], [248.434998, 161.0], [255.232803, 487.0], [297.150299, 366.0], [357.171204, 999.0], [377.625702, 190.0], [399.960297, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 140.1201 Da; putative annotation: N/A; putative formula: C9H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:3119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340660", "EXTRACTSCAN": "19121", "SCANS": "19121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-3962000000-b3d97d99658570818225"}, "peaks": [[57.034302, 83.0], [59.013699, 432.0], [69.0345, 86.0], [81.0345, 63.0], [83.050102, 88.0], [95.050003, 710.0], [106.042198, 125.0], [107.050003, 60.0], [109.065697, 86.0], [111.044998, 59.0], [119.050102, 78.0], [121.101997, 67.0], [122.037201, 177.0], [123.045197, 93.0], [123.081497, 97.0], [129.055405, 88.0], [133.065704, 76.0], [135.081497, 104.0], [137.060699, 450.0], [141.091904, 108.0], [147.081299, 146.0], [149.096893, 63.0], [155.071304, 84.0], [161.097, 65.0], [163.112793, 65.0], [163.1492, 86.0], [165.091995, 989.0], [175.076202, 95.0], [175.113007, 138.0], [176.083694, 61.0], [177.128204, 157.0], [179.070801, 86.0], [181.0504, 59.0], [187.1129, 210.0], [193.123398, 250.0], [207.102905, 121.0], [209.082001, 999.0], [217.196304, 63.0], [231.102798, 123.0], [233.154694, 299.0], [243.212097, 160.0], [259.170593, 104.0], [261.185791, 126.0], [261.222412, 83.0], [269.191193, 410.0], [287.201996, 533.0], [305.212799, 158.0], [313.181305, 281.0], [331.191986, 412.0], [349.202087, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 196.0449 Da; putative annotation: N/A; putative formula: C4H12N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_G1-G12_NEG:scan:487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340661", "EXTRACTSCAN": "19122", "SCANS": "19122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-0bcf602f7b7708824721"}, "peaks": [[96.008499, 145.0], [111.055702, 42.0], [113.035004, 56.0], [114.018997, 206.0], [129.066101, 20.0], [131.045502, 138.0], [155.045502, 999.0], [156.048798, 58.0], [173.056, 259.0], [173.517395, 25.0], [173.527206, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 200.0265 Da; putative annotation: N/A; putative formula: C7H10N2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340662", "EXTRACTSCAN": "19123", "SCANS": "19123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3906000000-186ed2101ede1b94578a"}, "peaks": [[71.014099, 78.0], [81.035004, 19.0], [83.014198, 63.0], [85.0299, 17.0], [87.009201, 29.0], [89.024803, 160.0], [92.928398, 19.0], [94.925598, 34.0], [95.014297, 16.0], [97.029999, 187.0], [101.024902, 342.0], [113.025002, 117.0], [115.040703, 40.0], [119.035698, 42.0], [125.025002, 25.0], [131.035797, 32.0], [133.0513, 11.0], [143.035706, 95.0], [149.046005, 11.0], [161.046494, 541.0], [163.050598, 14.0], [179.057205, 230.0], [221.0681, 38.0], [341.111206, 23.0], [343.126801, 84.0], [379.085205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 164.0472 Da; putative annotation: 4-Hydroxyphenyllactic acid - 30.0 eV; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340663", "EXTRACTSCAN": "19124", "SCANS": "19124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-acc3d6949c16908cbc19"}, "peaks": [[57.0331, 31.0], [59.012501, 180.0], [71.012398, 128.0], [72.9916, 22.0], [73.028099, 12.0], [75.007301, 71.0], [85.028, 214.0], [87.007301, 80.0], [89.022903, 36.0], [95.012497, 64.0], [97.028198, 34.0], [99.007401, 86.0], [103.002602, 14.0], [113.023102, 169.0], [115.001999, 29.0], [117.018097, 46.0], [129.017395, 17.0], [135.0439, 42.0], [136.414398, 11.0], [145.028107, 34.0], [161.023499, 16.0], [162.031296, 19.0], [163.019104, 15.0], [163.039093, 999.0], [163.059097, 14.0], [175.024094, 22.0], [180.021896, 11.0], [215.070999, 16.0], [241.050003, 13.0], [256.904999, 10.0], [259.060303, 15.0], [259.098297, 24.0], [339.070892, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 104.0625 Da; putative annotation: 3-Ethylphenol; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC6_MSMS_100_300:scan:2421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340664", "EXTRACTSCAN": "19125", "SCANS": "19125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-8900000000-e9cf3ed0301d792c7782"}, "peaks": [[55.018002, 34.0], [57.033699, 54.0], [59.010201, 17.0], [59.013, 362.0], [61.9874, 47.0], [67.018097, 19.0], [68.997498, 18.0], [71.009499, 15.0], [71.0131, 276.0], [72.992401, 87.0], [73.028702, 12.0], [75.008102, 201.0], [79.956802, 138.0], [83.013199, 19.0], [85.0243, 13.0], [85.029099, 275.0], [87.008301, 160.0], [89.023903, 52.0], [95.013603, 90.0], [96.9599, 17.0], [99.008499, 128.0], [103.003304, 21.0], [106.042297, 401.0], [107.045799, 18.0], [108.0215, 115.0], [108.032997, 17.0], [113.024498, 330.0], [115.0037, 19.0], [117.019501, 85.0], [121.065903, 999.0], [122.069298, 93.0], [124.006599, 14.0], [129.019302, 47.0], [138.032104, 19.0], [145.0616, 10.0], [175.025803, 12.0], [201.055298, 15.0], [217.087204, 76.0], [218.090195, 10.0], [222.007599, 13.0], [297.173492, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 162.052 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_71:scan:983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340665", "EXTRACTSCAN": "19126", "SCANS": "19126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0946430000-76be8eba1a89e09f8ee9"}, "peaks": [[101.025703, 276.0], [143.036606, 215.0], [161.0448, 193.0], [161.0448, 460.0], [161.046799, 313.0], [161.046799, 884.0], [161.046799, 999.0], [162.048492, 342.0], [162.050598, 195.0], [162.052597, 208.0], [179.0513, 189.0], [179.057693, 222.0], [179.057693, 437.0], [221.052795, 240.0], [221.067001, 267.0], [221.071701, 183.0], [263.075897, 220.0], [263.081085, 357.0], [281.085388, 408.0], [281.088104, 210.0], [281.09079, 415.0], [281.0961, 229.0], [341.093414, 210.0], [341.099304, 308.0], [341.105194, 186.0], [341.108093, 205.0], [341.108093, 291.0], [341.108093, 420.0], [341.110992, 240.0], [383.108795, 252.0], [383.118103, 271.0], [383.121185, 252.0], [383.121185, 274.0], [383.121185, 499.0], [407.12381, 228.0], [425.125885, 276.0], [425.132385, 288.0], [425.135712, 201.0], [425.135712, 379.0], [426.119202, 189.0], [443.129303, 186.0], [443.135986, 217.0], [444.146698, 229.0], [545.145874, 198.0], [545.168091, 244.0], [545.171875, 359.0], [545.179321, 198.0], [546.17041, 315.0], [546.177795, 364.0], [605.196716, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 236.1268 Da; putative annotation: N/A; putative formula: C11H16N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340666", "EXTRACTSCAN": "19127", "SCANS": "19127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3009050000-08c6e89eba5ad7b3c7fb"}, "peaks": [[50.217701, 21.0], [54.087399, 20.0], [57.9744, 33.0], [67.574402, 170.0], [71.8283, 23.0], [79.956001, 43.0], [82.249802, 23.0], [94.177902, 24.0], [95.947899, 27.0], [95.974503, 27.0], [97.064903, 34.0], [134.202301, 23.0], [179.863907, 21.0], [180.869598, 24.0], [236.572495, 22.0], [297.150085, 67.0], [299.129608, 54.0], [315.160889, 999.0], [316.504211, 23.0], [355.19101, 43.0], [373.202606, 210.0], [387.216705, 29.0], [431.245392, 68.0], [505.281403, 84.0], [507.261505, 53.0], [533.226379, 32.0], [551.151794, 48.0], [551.232483, 577.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 824.3845 Da; putative annotation: N/A; putative formula: C42H56N4O13)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340667", "EXTRACTSCAN": "19128", "SCANS": "19128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-7c40c5c50c0fce451d01"}, "peaks": [[71.012398, 188.0], [73.028198, 120.0], [73.149696, 20.0], [83.012398, 76.0], [87.007301, 22.0], [89.0233, 135.0], [95.012299, 27.0], [97.028099, 114.0], [101.023102, 788.0], [103.038902, 39.0], [103.9151, 24.0], [113.022797, 86.0], [115.038597, 37.0], [119.0336, 67.0], [125.022903, 23.0], [131.033997, 29.0], [143.033798, 210.0], [161.044495, 999.0], [163.059998, 287.0], [179.054901, 76.0], [199.403198, 17.0], [205.070908, 121.0], [244.000198, 19.0], [247.082306, 365.0], [265.093994, 142.0], [325.113708, 546.0], [435.253906, 114.0], [442.823914, 20.0], [468.374298, 20.0], [505.172607, 32.0], [761.379822, 129.0], [783.068176, 24.0], [941.433289, 31.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 696.3401 Da; putative annotation: N/A; putative formula: C35H49N6O7P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340668", "EXTRACTSCAN": "19129", "SCANS": "19129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2910000010-69786e4f7fb84b99c316"}, "peaks": [[61.2822, 17.0], [71.012497, 160.0], [73.028198, 225.0], [83.012703, 100.0], [85.028297, 25.0], [87.007797, 26.0], [89.022598, 37.0], [95.012398, 27.0], [97.028198, 155.0], [101.023102, 999.0], [103.038803, 62.0], [107.322899, 18.0], [113.0233, 43.0], [115.038803, 60.0], [119.033798, 28.0], [122.567596, 17.0], [122.607201, 22.0], [123.528, 17.0], [125.023003, 44.0], [133.049301, 17.0], [143.033905, 184.0], [161.044601, 925.0], [163.059998, 246.0], [205.070801, 127.0], [247.082199, 288.0], [265.092804, 79.0], [325.113495, 195.0], [451.249908, 43.0], [469.258301, 36.0], [487.269012, 101.0], [494.065094, 23.0], [522.847473, 20.0], [540.876526, 19.0], [753.370422, 30.0], [765.792786, 19.0], [813.392822, 237.0], [859.350403, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00168846-02!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid (delta mass: 868.1587 Da; putative annotation: N/A; putative formula: C39H40N4O11S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1301.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_BA6_01_3248:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340669", "EXTRACTSCAN": "19130", "SCANS": "19130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c0-0960200000-d4f97b104e62671bde1e"}, "peaks": [[96.091103, 14.0], [99.016998, 35.0], [99.524101, 18.0], [105.035599, 17.0], [109.009201, 18.0], [109.031097, 36.0], [123.042702, 20.0], [135.042694, 136.0], [136.047302, 15.0], [147.038803, 22.0], [151.043701, 40.0], [162.039993, 20.0], [163.035294, 13.0], [165.054901, 64.0], [179.034103, 999.0], [180.045395, 75.0], [181.049301, 288.0], [182.064697, 24.0], [189.020905, 37.0], [191.034103, 155.0], [195.024994, 40.0], [203.009399, 28.0], [203.105499, 25.0], [209.039993, 49.0], [210.038803, 14.0], [217.010406, 10.0], [235.032898, 40.0], [253.032104, 325.0], [271.045685, 897.0], [272.050903, 76.0], [273.050507, 17.0], [427.029388, 13.0], [432.644806, 16.0], [433.076508, 455.0], [433.380188, 12.0], [434.08429, 77.0], [435.080505, 19.0], [436.456299, 12.0], [455.048889, 18.0], [867.143616, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1381.6205 Da; putative annotation: N/A; putative formula: C69H95N3O26)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1560.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3033:scan:254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340670", "EXTRACTSCAN": "19131", "SCANS": "19131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ck9-1932530000-471ec591cb5daaf13872"}, "peaks": [[71.014099, 40.0], [85.027901, 56.0], [87.0075, 40.0], [89.023598, 386.0], [95.016899, 22.0], [99.005302, 20.0], [99.044899, 21.0], [101.023201, 358.0], [113.023499, 256.0], [119.033997, 387.0], [120.040802, 22.0], [125.023697, 22.0], [127.040298, 71.0], [129.018295, 24.0], [131.033401, 477.0], [143.033493, 160.0], [145.048294, 64.0], [149.045898, 227.0], [159.026093, 27.0], [161.043396, 540.0], [179.054199, 625.0], [187.062897, 33.0], [205.071106, 231.0], [221.064407, 999.0], [222.063507, 48.0], [233.067093, 77.0], [277.09021, 60.0], [291.110291, 30.0], [337.113495, 686.0], [338.113495, 79.0], [353.107391, 35.0], [391.298401, 37.0], [392.302307, 25.0], [393.315186, 56.0], [394.32489, 19.0], [407.305206, 25.0], [409.134888, 206.0], [410.132111, 29.0], [423.153992, 31.0], [455.314911, 892.0], [456.316589, 258.0], [457.321014, 37.0], [469.154785, 489.0], [470.155609, 117.0], [497.155914, 20.0], [555.196899, 103.0], [751.483887, 20.0], [1011.515625, 35.0], [1559.667236, 795.0], [1560.670898, 502.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dopamine - 40.0 eV (delta mass: 73.9997 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340671", "EXTRACTSCAN": "19132", "SCANS": "19132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-3900000000-617b2cb7d48622e6074c"}, "peaks": [[55.631302, 67.0], [70.051498, 269.0], [70.055, 76.0], [72.487198, 79.0], [72.811699, 72.0], [92.049103, 74.0], [94.028702, 79.0], [96.009003, 71.0], [96.155899, 76.0], [96.779701, 124.0], [108.043999, 384.0], [110.0233, 260.0], [134.059998, 507.0], [137.933701, 69.0], [148.178696, 71.0], [152.070602, 999.0], [196.060501, 249.0], [200.535904, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 25.9788 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine19_Top10_NEG:scan:2815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340672", "EXTRACTSCAN": "19133", "SCANS": "19133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9100000000-1b3dd48f0c6b8eefecee"}, "peaks": [[59.0126, 170.0], [59.013, 288.0], [59.0135, 363.0], [59.013901, 270.0], [59.014301, 148.0], [64.951302, 191.0], [64.951797, 308.0], [64.952301, 332.0], [64.952797, 220.0], [64.9533, 107.0], [71.012497, 207.0], [71.013, 365.0], [71.013603, 493.0], [71.014198, 402.0], [71.014702, 234.0], [72.992203, 178.0], [72.992798, 267.0], [72.993401, 245.0], [72.994003, 150.0], [73.028297, 176.0], [73.0289, 293.0], [73.029503, 335.0], [73.030098, 225.0], [73.030701, 108.0], [85.028603, 167.0], [85.029297, 231.0], [85.030098, 186.0], [85.0308, 105.0], [86.000504, 124.0], [86.001297, 127.0], [89.021797, 96.0], [89.022598, 317.0], [89.023399, 647.0], [89.0242, 999.0], [89.025002, 989.0], [89.025803, 627.0], [89.026604, 291.0], [101.022903, 111.0], [101.023903, 166.0], [101.024902, 154.0], [133.049194, 143.0], [133.050598, 207.0], [133.052094, 177.0], [133.053604, 103.0], [177.020493, 149.0], [177.022705, 204.0], [177.024902, 166.0], [177.027206, 97.0], [177.076294, 147.0], [177.078598, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 178.9795 Da; putative annotation: N/A; putative formula: C6HN3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD5-0803-NEG:scan:390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340673", "EXTRACTSCAN": "19134", "SCANS": "19134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0900000000-f89a6243ccd413d1583c"}, "peaks": [[42.002602, 25.0], [58.028999, 49.0], [78.959702, 119.0], [101.070602, 26.0], [109.041801, 155.0], [127.055, 399.0], [128.037094, 102.0], [140.014801, 244.0], [145.066299, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 260.1419 Da; putative annotation: N/A; putative formula: C9H20N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340674", "EXTRACTSCAN": "19135", "SCANS": "19135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9850200000-3bdf4678431e1c2a5f14"}, "peaks": [[57.0336, 274.0], [59.012901, 471.0], [69.033699, 175.0], [71.012802, 304.0], [72.992302, 455.0], [73.028397, 761.0], [75.007797, 252.0], [83.0131, 172.0], [85.028702, 239.0], [87.008003, 430.0], [87.044403, 225.0], [95.049301, 203.0], [97.028801, 261.0], [99.007698, 171.0], [99.044197, 232.0], [101.024002, 172.0], [107.049103, 218.0], [109.028999, 204.0], [111.044502, 370.0], [113.023697, 275.0], [121.065598, 164.0], [123.044296, 354.0], [124.039597, 186.0], [125.060402, 163.0], [135.045395, 208.0], [135.080795, 295.0], [137.060699, 164.0], [139.039307, 227.0], [149.059998, 165.0], [161.059906, 177.0], [161.098297, 177.0], [163.076797, 247.0], [173.060501, 150.0], [185.096207, 198.0], [187.113205, 168.0], [201.091003, 215.0], [203.106506, 213.0], [205.088303, 162.0], [219.548096, 999.0], [243.103195, 216.0], [259.134003, 214.0], [261.11319, 149.0], [271.134186, 219.0], [275.128113, 191.0], [287.13269, 183.0], [289.143494, 171.0], [303.160492, 216.0], [407.172302, 255.0], [421.1539, 153.0], [453.1763, 854.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 87.0474 Da; putative annotation: N/A; putative formula: C7H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:8056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340675", "EXTRACTSCAN": "19136", "SCANS": "19136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5930000000-43f10e5701e95e63c48d"}, "peaks": [[51.499699, 48.0], [59.012798, 311.0], [60.016201, 78.0], [71.012802, 175.0], [73.028397, 76.0], [73.4869, 49.0], [85.028603, 249.0], [86.0317, 115.0], [89.023003, 97.0], [101.023201, 113.0], [102.027397, 54.0], [113.023003, 71.0], [115.039299, 59.0], [137.949005, 51.0], [139.726593, 46.0], [163.060501, 636.0], [164.063705, 999.0], [180.611206, 50.0], [206.118301, 90.0], [218.044403, 47.0], [221.096405, 114.0], [250.072403, 113.0], [250.108505, 95.0], [250.140594, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Trifluoromethoxytryptamine (delta mass: 45.9967 Da; putative annotation: N/A; putative formula: CH3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:9426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340676", "EXTRACTSCAN": "19137", "SCANS": "19137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0090000000-9eaabfdfa6ad81226545"}, "peaks": [[53.2626, 10.0], [59.012699, 20.0], [60.7654, 13.0], [80.121101, 11.0], [108.021103, 13.0], [109.028397, 49.0], [130.641006, 11.0], [135.044601, 54.0], [155.101898, 12.0], [177.606506, 11.0], [181.077103, 16.0], [213.055405, 259.0], [215.070206, 14.0], [231.091904, 67.0], [243.066193, 999.0], [243.090805, 41.0], [245.1091, 16.0], [259.06131, 39.0], [259.087799, 31.0], [261.104309, 16.0], [271.061401, 59.0], [271.089691, 18.0], [289.070801, 297.0], [289.099213, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 468.2985 Da; putative annotation: N/A; putative formula: C28H40N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_GG7_01_8343:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340677", "EXTRACTSCAN": "19138", "SCANS": "19138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-1934701000-3cf1557071a497a69fbd"}, "peaks": [[71.015503, 17.0], [85.032204, 14.0], [87.008499, 20.0], [89.025101, 74.0], [99.009903, 59.0], [100.0448, 20.0], [101.026398, 99.0], [113.0242, 113.0], [119.036499, 138.0], [125.021599, 41.0], [131.037903, 73.0], [143.034103, 62.0], [150.999207, 17.0], [151.036301, 16.0], [155.030594, 18.0], [161.044601, 212.0], [179.055801, 251.0], [180.061096, 41.0], [184.059601, 29.0], [203.054504, 26.0], [221.066895, 383.0], [248.095093, 19.0], [255.118393, 14.0], [263.077393, 196.0], [295.104492, 22.0], [310.377502, 15.0], [323.099609, 22.0], [366.096405, 14.0], [383.121796, 641.0], [384.114594, 40.0], [441.336792, 182.0], [467.131287, 24.0], [485.150696, 57.0], [485.327789, 999.0], [486.33429, 76.0], [527.174072, 44.0], [527.325684, 15.0], [545.181213, 14.0], [566.875427, 16.0], [569.346375, 52.0], [571.303589, 17.0], [647.202881, 269.0], [648.212585, 65.0], [805.419495, 22.0], [807.469482, 19.0], [869.441772, 29.0], [935.54303, 14.0], [952.559387, 16.0], [953.480103, 63.0], [1133.539062, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 380.2194 Da; putative annotation: N/A; putative formula: C21H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340678", "EXTRACTSCAN": "19139", "SCANS": "19139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0khj-9512000000-2f4043318a90f85da0b6"}, "peaks": [[54.421101, 318.0], [59.013901, 921.0], [59.190102, 246.0], [67.058899, 266.0], [71.013802, 665.0], [73.029198, 401.0], [75.257401, 305.0], [84.390503, 369.0], [85.029297, 306.0], [89.0242, 576.0], [91.461601, 529.0], [94.986504, 277.0], [98.270798, 288.0], [101.0243, 864.0], [108.1045, 321.0], [161.045593, 594.0], [181.087204, 429.0], [199.097702, 999.0], [222.171005, 363.0], [239.560806, 387.0], [331.178009, 766.0], [336.287201, 441.0], [340.91861, 357.0], [450.998108, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 239.0572 Da; putative annotation: N/A; putative formula: C8H10N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_25_HILICneg:scan:13584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340679", "EXTRACTSCAN": "19140", "SCANS": "19140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fnc-5966000000-3d765aaa7b517db6fe12"}, "peaks": [[59.014, 587.0], [62.798599, 226.0], [73.030296, 351.0], [89.024902, 386.0], [92.700401, 248.0], [96.009399, 221.0], [100.040901, 746.0], [101.024498, 433.0], [119.034798, 299.0], [128.035797, 364.0], [160.535995, 219.0], [161.044907, 277.0], [179.057205, 835.0], [180.060806, 301.0], [221.067001, 999.0], [222.071198, 419.0], [225.5625, 263.0], [238.025803, 221.0], [252.871399, 281.0], [281.089508, 369.0], [324.694885, 239.0], [341.109192, 602.0], [342.115112, 615.0], [383.116089, 416.0], [384.126892, 736.0], [427.182892, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 43.1547 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020311_05:scan:1266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340680", "EXTRACTSCAN": "19141", "SCANS": "19141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0900000000-e86dbf743280be89bca5"}, "peaks": [[87.0149, 94.0], [94.950996, 20.0], [112.990196, 38.0], [124.889503, 22.0], [128.009003, 14.0], [131.000793, 551.0], [132.1297, 29.0], [141.042099, 22.0], [143.938797, 57.0], [145.003204, 21.0], [154.906601, 13.0], [157.812805, 45.0], [158.925995, 26.0], [159.947998, 78.0], [161.096802, 11.0], [162.844604, 91.0], [164.126404, 22.0], [167.189499, 14.0], [169.036499, 508.0], [175.990295, 23.0], [184.011993, 29.0], [184.880295, 537.0], [185.916702, 354.0], [186.958099, 161.0], [187.927994, 999.0], [189.117493, 17.0], [189.984802, 37.0], [194.208694, 17.0], [195.018707, 24.0], [200.821198, 21.0], [202.9375, 59.0], [204.146805, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 300.2092 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ128_neg_1:scan:3972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340681", "EXTRACTSCAN": "19142", "SCANS": "19142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-9320300000-e5fe1c805e7553b47cbf"}, "peaks": [[59.012901, 543.0], [71.012604, 315.0], [71.049797, 227.0], [72.991699, 252.0], [75.008102, 287.0], [85.028603, 422.0], [87.007599, 323.0], [95.4356, 189.0], [96.959297, 447.0], [112.984901, 226.0], [113.023598, 540.0], [193.034302, 391.0], [225.192307, 491.0], [291.539612, 230.0], [317.212402, 283.0], [433.451385, 256.0], [493.244385, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 160.0755 Da; putative annotation: N/A; putative formula: C8H8N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340682", "EXTRACTSCAN": "19143", "SCANS": "19143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4i-5923000000-003db112397f1d586fdf"}, "peaks": [[58.0289, 146.0], [59.012798, 559.0], [71.012901, 251.0], [72.992104, 291.0], [73.028503, 136.0], [75.007797, 111.0], [80.964104, 111.0], [83.012901, 121.0], [85.028603, 267.0], [86.023804, 105.0], [87.007797, 293.0], [89.023399, 135.0], [96.959099, 196.0], [97.028603, 181.0], [99.007797, 140.0], [100.039398, 924.0], [101.023499, 315.0], [108.044701, 100.0], [110.023903, 212.0], [111.044403, 112.0], [112.039497, 999.0], [113.023499, 248.0], [123.044197, 110.0], [124.039597, 226.0], [126.055199, 123.0], [127.039299, 171.0], [128.0345, 327.0], [136.039597, 125.0], [138.055298, 123.0], [142.050293, 106.0], [150.055405, 108.0], [154.0504, 139.0], [161.096603, 122.0], [163.076202, 107.0], [187.112701, 116.0], [202.071899, 411.0], [204.102997, 141.0], [205.086502, 140.0], [210.626801, 142.0], [229.0867, 111.0], [230.1185, 103.0], [231.102997, 126.0], [291.136414, 101.0], [335.125793, 112.0], [337.091797, 123.0], [379.070404, 243.0], [379.114105, 507.0], [380.067993, 119.0], [380.101288, 320.0], [380.158905, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 488.1297 Da; putative annotation: N/A; putative formula: C23H21N8OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340683", "EXTRACTSCAN": "19144", "SCANS": "19144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1491000000-3deab71f5766581ad546"}, "peaks": [[59.013401, 76.0], [71.013496, 25.0], [89.0243, 129.0], [101.0243, 204.0], [103.039703, 26.0], [113.024902, 14.0], [119.034897, 123.0], [143.034607, 19.0], [145.050797, 34.0], [163.061096, 256.0], [205.071594, 999.0], [247.056305, 12.0], [247.082199, 294.0], [307.102905, 16.0], [325.113892, 261.0], [669.202698, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 286.1207 Da; putative annotation: N/A; putative formula: C17H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340684", "EXTRACTSCAN": "19145", "SCANS": "19145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9730000000-0e2c16fea8230bba85f5"}, "peaks": [[57.0336, 328.0], [59.012798, 792.0], [69.033699, 244.0], [71.013, 363.0], [72.992104, 999.0], [73.028397, 882.0], [75.007698, 466.0], [81.033798, 314.0], [83.012901, 319.0], [83.049301, 294.0], [85.028503, 519.0], [87.007797, 682.0], [87.044403, 238.0], [95.0494, 256.0], [97.028603, 449.0], [99.008102, 293.0], [99.044296, 468.0], [101.023697, 476.0], [107.049599, 290.0], [109.028702, 373.0], [111.008202, 294.0], [111.044197, 409.0], [113.023598, 387.0], [113.059799, 268.0], [115.039101, 248.0], [115.919701, 288.0], [116.9282, 330.0], [121.065399, 309.0], [123.044403, 320.0], [125.059799, 342.0], [137.060303, 383.0], [139.039703, 237.0], [151.075806, 350.0], [153.054504, 235.0], [161.060699, 255.0], [163.076096, 418.0], [165.054901, 237.0], [187.075897, 238.0], [201.091797, 255.0], [217.0867, 272.0], [218.952805, 682.0], [218.979797, 414.0], [243.104095, 259.0], [257.118713, 375.0], [285.113586, 282.0], [287.129791, 234.0], [343.153595, 289.0], [373.134003, 324.0], [405.159912, 284.0], [463.166199, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 83.038 Da; putative annotation: N/A; putative formula: C4H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340685", "EXTRACTSCAN": "19146", "SCANS": "19146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9r-9863000000-70c0134f9e6f63bd6c28"}, "peaks": [[53.370201, 147.0], [55.128201, 147.0], [56.2934, 143.0], [59.012501, 265.0], [68.131302, 149.0], [68.718697, 176.0], [71.012604, 224.0], [74.897301, 130.0], [78.984497, 142.0], [82.876701, 130.0], [85.028297, 200.0], [87.007599, 201.0], [88.986801, 164.0], [89.0233, 254.0], [91.892403, 141.0], [94.8311, 145.0], [96.9589, 161.0], [100.0392, 575.0], [101.023201, 161.0], [112.0392, 525.0], [113.023201, 295.0], [114.396103, 151.0], [119.034302, 128.0], [128.034195, 187.0], [149.798492, 164.0], [154.049698, 158.0], [165.199799, 169.0], [184.061295, 135.0], [202.072006, 252.0], [206.969406, 150.0], [220.307297, 390.0], [220.320801, 825.0], [277.529694, 149.0], [285.434601, 134.0], [296.165802, 163.0], [357.511993, 128.0], [380.155304, 999.0], [388.663788, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 140.0589 Da; putative annotation: N/A; putative formula: C6H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340686", "EXTRACTSCAN": "19147", "SCANS": "19147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-ebefbf8d9848c09a3959"}, "peaks": [[51.333, 50.0], [59.0135, 138.0], [63.7444, 51.0], [65.109596, 51.0], [68.638603, 50.0], [89.0242, 70.0], [100.040199, 84.0], [101.0242, 162.0], [110.5299, 49.0], [119.035004, 273.0], [139.051407, 999.0], [154.267303, 58.0], [202.146301, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Asn (delta mass: 44.0253 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:5634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340687", "EXTRACTSCAN": "19148", "SCANS": "19148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8920000000-d4127f4c833f1df773a7"}, "peaks": [[55.316002, 47.0], [59.011902, 81.0], [59.698898, 48.0], [70.028099, 410.0], [73.038902, 728.0], [92.860397, 56.0], [96.007401, 829.0], [113.033699, 72.0], [114.0177, 567.0], [127.049202, 95.0], [131.044601, 280.0], [170.055695, 999.0], [188.066101, 290.0], [193.558701, 57.0], [214.082703, 238.0], [232.093002, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 273.0865 Da; putative annotation: N/A; putative formula: C12H11N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340688", "EXTRACTSCAN": "19149", "SCANS": "19149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9510002000-c90d8c046cde2916b3d0"}, "peaks": [[55.017399, 87.0], [58.028301, 171.0], [58.723, 53.0], [59.0126, 325.0], [71.012299, 221.0], [71.229797, 72.0], [83.012299, 283.0], [85.028, 130.0], [87.007202, 999.0], [89.023003, 158.0], [91.794502, 95.0], [93.651199, 70.0], [100.039001, 120.0], [101.022797, 191.0], [109.028, 151.0], [113.022797, 162.0], [119.033997, 83.0], [124.990196, 78.0], [126.054703, 302.0], [138.054794, 141.0], [142.0495, 149.0], [154.049301, 98.0], [163.060501, 101.0], [168.064697, 90.0], [290.087585, 441.0], [332.198303, 74.0], [616.21283, 657.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 151.0634 Da; putative annotation: N/A; putative formula: C8H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4LM_BESC-13-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run26:scan:3065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340689", "EXTRACTSCAN": "19150", "SCANS": "19150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-2910000000-b1466b263655d1090e1a"}, "peaks": [[59.0131, 192.0], [61.278099, 61.0], [71.0131, 157.0], [79.995903, 61.0], [80.000298, 56.0], [85.028999, 89.0], [89.024101, 396.0], [92.659203, 57.0], [92.734497, 59.0], [101.024002, 177.0], [107.733101, 58.0], [108.517403, 55.0], [111.007698, 57.0], [113.024002, 160.0], [115.039597, 82.0], [119.034401, 241.0], [123.008102, 136.0], [125.0242, 139.0], [129.210007, 55.0], [139.003098, 169.0], [143.034607, 68.0], [151.003693, 500.0], [161.979095, 58.0], [168.310104, 57.0], [169.014297, 999.0], [179.056107, 534.0], [188.632996, 54.0], [192.795593, 71.0], [193.658096, 69.0], [211.023499, 219.0], [244.822906, 79.0], [245.159607, 63.0], [271.045685, 288.0], [301.741302, 57.0], [302.388702, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 247.0096 Da; putative annotation: N/A; putative formula: C8H5N7O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:8524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340690", "EXTRACTSCAN": "19151", "SCANS": "19151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-8925000000-a1b997945b6ca6064729"}, "peaks": [[56.449699, 58.0], [59.012501, 391.0], [61.9869, 621.0], [65.375702, 70.0], [71.012497, 345.0], [73.028099, 99.0], [75.007401, 343.0], [75.390503, 61.0], [78.7649, 64.0], [85.355797, 65.0], [87.007301, 167.0], [89.023003, 547.0], [92.176399, 142.0], [99.007401, 186.0], [101.023003, 266.0], [112.9841, 148.0], [113.023003, 166.0], [119.033699, 100.0], [135.0439, 252.0], [142.076797, 73.0], [145.028397, 110.0], [146.964203, 258.0], [149.044296, 184.0], [152.800903, 75.0], [154.994598, 124.0], [158.908997, 162.0], [161.023605, 320.0], [161.044998, 77.0], [174.955597, 110.0], [179.034805, 134.0], [179.055405, 969.0], [201.016205, 300.0], [204.956696, 232.0], [204.992599, 106.0], [221.044495, 126.0], [230.364395, 72.0], [235.118896, 140.0], [265.072113, 92.0], [279.038086, 84.0], [363.069, 999.0], [364.071991, 209.0], [379.161896, 683.0], [380.164307, 177.0], [381.174286, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 141.9388 Da; putative annotation: N/A; putative formula: CH2O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:7331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340691", "EXTRACTSCAN": "19152", "SCANS": "19152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9520000000-3e7633cfb7c5212bc545"}, "peaks": [[57.0331, 350.0], [59.012402, 999.0], [61.9869, 186.0], [71.012299, 420.0], [71.048798, 146.0], [72.991501, 195.0], [73.027802, 255.0], [74.023201, 446.0], [75.007202, 647.0], [76.021103, 110.0], [76.968697, 107.0], [79.955803, 410.0], [80.963799, 105.0], [83.048798, 145.0], [85.027901, 886.0], [87.007202, 216.0], [89.023003, 142.0], [94.979301, 133.0], [95.012398, 146.0], [96.958702, 148.0], [99.007202, 269.0], [109.064697, 82.0], [113.022903, 646.0], [115.038696, 135.0], [117.017998, 106.0], [119.049004, 92.0], [127.049202, 151.0], [130.982407, 82.0], [133.064606, 157.0], [135.0802, 407.0], [141.072998, 94.0], [141.091003, 98.0], [143.106506, 541.0], [145.060593, 364.0], [146.9599, 548.0], [149.0961, 209.0], [174.955093, 292.0], [207.138596, 125.0], [216.921707, 149.0], [225.148895, 116.0], [227.107193, 243.0], [229.053802, 181.0], [235.133698, 118.0], [245.078003, 114.0], [249.148804, 95.0], [255.160202, 145.0], [277.040588, 115.0], [287.151215, 95.0], [287.187103, 217.0], [299.188202, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 436.0977 Da; putative annotation: N/A; putative formula: C26H17N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340692", "EXTRACTSCAN": "19153", "SCANS": "19153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9810110000-9faff3ddb4cba1e95a6c"}, "peaks": [[52.024101, 209.0], [57.313, 255.0], [57.901501, 257.0], [59.013, 283.0], [66.427902, 215.0], [72.992599, 289.0], [73.028801, 445.0], [73.4664, 233.0], [73.858803, 214.0], [83.630302, 261.0], [85.029099, 531.0], [89.943604, 258.0], [91.913597, 325.0], [92.512497, 249.0], [96.085297, 243.0], [96.727303, 261.0], [96.959801, 434.0], [101.024101, 328.0], [105.399498, 295.0], [113.024399, 999.0], [131.035095, 681.0], [135.029907, 982.0], [165.040802, 289.0], [167.128998, 294.0], [175.025101, 608.0], [181.966995, 274.0], [209.404907, 338.0], [294.484985, 315.0], [401.520599, 343.0], [462.850311, 320.0], [533.040771, 326.0], [560.71228, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 78.0328 Da; putative annotation: N/A; putative formula: C3H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:5887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340693", "EXTRACTSCAN": "19154", "SCANS": "19154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07bs-1920000000-0b66ee203c7dce0bbd99"}, "peaks": [[88.041, 240.0], [89.030403, 43.0], [89.0457, 156.0], [91.018303, 33.0], [91.056297, 81.0], [92.058899, 65.0], [104.060699, 99.0], [107.051598, 47.0], [108.0205, 24.0], [108.0271, 35.0], [115.053596, 49.0], [118.066101, 62.0], [119.046097, 19.0], [121.030403, 69.0], [122.033302, 38.0], [124.020699, 89.0], [129.0327, 45.0], [131.050598, 117.0], [132.032501, 39.0], [133.025696, 20.0], [133.033401, 39.0], [136.064499, 27.0], [143.053696, 150.0], [146.040802, 41.0], [147.044006, 441.0], [148.044403, 28.0], [148.054703, 159.0], [149.055496, 56.0], [158.039597, 100.0], [159.044205, 999.0], [160.053207, 551.0], [163.036804, 58.0], [164.891098, 102.0], [165.069595, 44.0], [165.078796, 44.0], [175.076904, 450.0], [176.041901, 30.0], [178.065399, 76.0], [193.082306, 47.0], [204.040604, 65.0], [219.066696, 603.0], [237.096298, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 446.1569 Da; putative annotation: N/A; putative formula: C17H27N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C6:scan:972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340694", "EXTRACTSCAN": "19155", "SCANS": "19155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0671-6930000000-6518036359160822fe4b"}, "peaks": [[59.0131, 712.0], [71.013298, 272.0], [78.789803, 152.0], [86.090103, 168.0], [89.024101, 789.0], [101.910599, 238.0], [119.034798, 285.0], [151.059097, 207.0], [166.063904, 592.0], [179.057007, 191.0], [181.087204, 539.0], [197.044998, 999.0], [214.338898, 197.0], [217.202393, 186.0], [218.453293, 215.0], [220.798706, 252.0], [226.799103, 211.0], [263.321991, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:1 (delta mass: 404.3092 Da; putative annotation: N/A; putative formula: C22H40N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.814000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_E_Lip_Neg:scan:4408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340695", "EXTRACTSCAN": "19156", "SCANS": "19156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0590060000-0c5e8ae86ebf29f8718c"}, "peaks": [[96.9804, 13.0], [100.627502, 14.0], [102.961403, 13.0], [104.627701, 12.0], [104.8461, 14.0], [107.129204, 14.0], [107.988098, 13.0], [109.132103, 15.0], [113.6064, 20.0], [119.546204, 15.0], [122.422401, 21.0], [128.817505, 16.0], [136.055099, 20.0], [140.992706, 17.0], [165.588394, 25.0], [173.4039, 403.0], [173.412994, 43.0], [178.127502, 21.0], [248.118393, 20.0], [265.868805, 25.0], [266.812286, 22.0], [281.246704, 999.0], [299.257111, 112.0], [463.973602, 25.0], [563.501526, 906.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 215.0204 Da; putative annotation: N/A; putative formula: C5H6N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340696", "EXTRACTSCAN": "19157", "SCANS": "19157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-2900000000-2a7dfca9cb72a5588ad4"}, "peaks": [[66.288002, 228.0], [71.0121, 204.0], [72.016701, 228.0], [89.021797, 247.0], [97.029099, 204.0], [99.0084, 242.0], [101.0242, 999.0], [112.984802, 233.0], [113.025902, 364.0], [131.039902, 354.0], [132.0448, 572.0], [132.596893, 170.0], [132.652496, 155.0], [133.053604, 514.0], [137.023605, 223.0], [144.046906, 126.0], [161.644196, 194.0], [189.041199, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 79.9466 Da; putative annotation: N/A; putative formula: HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:1720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340697", "EXTRACTSCAN": "19158", "SCANS": "19158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fa6-0900000000-03288b8beb821c3b3423"}, "peaks": [[134.036896, 583.0], [135.039703, 999.0], [137.056305, 98.0], [150.065201, 514.0], [152.066696, 103.0], [178.021301, 56.0], [179.033401, 786.0], [181.033005, 480.0], [194.050293, 292.0], [194.056198, 876.0], [196.062103, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 40.03 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "129.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:4969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340698", "EXTRACTSCAN": "19159", "SCANS": "19159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9800000000-075c18de667968ae7adc"}, "peaks": [[71.0121, 463.0], [72.007698, 88.0], [72.991501, 154.0], [74.022903, 66.0], [81.007797, 642.0], [82.351196, 63.0], [83.049103, 59.0], [85.027802, 339.0], [85.039101, 88.0], [85.0644, 118.0], [86.023102, 357.0], [86.346298, 74.0], [88.986702, 71.0], [89.0131, 284.0], [90.008301, 103.0], [99.018402, 505.0], [101.023003, 197.0], [101.034203, 95.0], [102.008003, 75.0], [102.021202, 357.0], [111.018799, 195.0], [127.831299, 73.0], [129.018707, 164.0], [129.031296, 870.0], [129.0448, 309.0], [129.054398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347400-02_C30H42O12_1,7-Bis(4-hydroxyphenyl)-3-heptanyl 2-O-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-D-glucopyranoside (delta mass: 335.1151 Da; putative annotation: N/A; putative formula: C12H21N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "928.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098363_n:scan:1291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340699", "EXTRACTSCAN": "19160", "SCANS": "19160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006y-2980150000-60dec752d443c9b8c68d"}, "peaks": [[53.192501, 162.0], [56.717701, 197.0], [81.220596, 195.0], [101.022903, 349.0], [103.800598, 236.0], [119.316399, 208.0], [120.080498, 830.0], [124.0755, 549.0], [125.131897, 218.0], [232.931503, 241.0], [245.165695, 534.0], [260.186615, 233.0], [291.169098, 282.0], [299.165405, 864.0], [461.215393, 303.0], [592.243591, 353.0], [593.260071, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 615.5937 Da; putative annotation: N/A; putative formula: C41H77NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "956.703000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:7161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340700", "EXTRACTSCAN": "19161", "SCANS": "19161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5901000000-323acb607490a9cd26fd"}, "peaks": [[85.028503, 139.0], [87.007698, 109.0], [89.023598, 999.0], [95.012398, 93.0], [97.028603, 93.0], [101.023804, 948.0], [111.235603, 79.0], [113.023499, 557.0], [119.034302, 256.0], [143.034195, 202.0], [154.079697, 87.0], [161.044998, 135.0], [166.576599, 100.0], [179.055496, 109.0], [194.280396, 95.0], [263.072693, 100.0], [305.046997, 299.0], [362.155396, 95.0], [409.002014, 110.0], [569.366089, 98.0], [590.3927, 125.0], [632.592712, 252.0], [785.545776, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 645.6361 Da; putative annotation: N/A; putative formula: C42H83N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "986.745000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:806_SPC-WM_n:scan:6952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340701", "EXTRACTSCAN": "19162", "SCANS": "19162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-3902001000-07235e103c8d009fcdf3"}, "peaks": [[85.028801, 182.0], [89.023804, 999.0], [101.023697, 886.0], [113.023804, 729.0], [115.920601, 140.0], [119.034203, 420.0], [131.0336, 134.0], [143.034393, 141.0], [161.044601, 171.0], [174.955795, 324.0], [179.054901, 198.0], [221.065796, 161.0], [268.418213, 166.0], [305.037292, 529.0], [313.788605, 144.0], [320.168701, 159.0], [646.407776, 162.0], [662.640381, 259.0], [834.528625, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 186.0168 Da; putative annotation: N/A; putative formula: C7H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_139:scan:1593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340702", "EXTRACTSCAN": "19163", "SCANS": "19163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-cc32585078eae1093d08"}, "peaks": [[51.022999, 28.0], [55.019699, 36.0], [57.0354, 132.0], [59.010601, 69.0], [59.014198, 897.0], [68.362099, 25.0], [69.032303, 28.0], [71.010902, 305.0], [71.015999, 344.0], [72.250397, 27.0], [72.989899, 69.0], [72.994797, 148.0], [73.0261, 92.0], [73.031197, 196.0], [75.004898, 37.0], [75.010101, 180.0], [83.0131, 39.0], [85.029198, 999.0], [85.034401, 49.0], [87.007103, 406.0], [87.043503, 643.0], [87.049896, 64.0], [89.022202, 110.0], [95.009903, 121.0], [95.0177, 100.0], [97.0261, 37.0], [97.031799, 42.0], [99.003799, 152.0], [99.011902, 282.0], [101.018898, 74.0], [101.0271, 182.0], [103.005402, 52.0], [113.024101, 758.0], [113.032402, 51.0], [115.003197, 140.0], [115.039803, 237.0], [117.018799, 158.0], [125.021004, 131.0], [129.015503, 68.0], [129.025497, 41.0], [136.888306, 28.0], [139.492599, 28.0], [142.020294, 35.0], [142.031799, 61.0], [143.026199, 93.0], [143.040497, 188.0], [162.673599, 27.0], [170.548294, 28.0], [178.270203, 56.0], [224.180603, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3-Ethyl-2-imino-2,3-dihydro-1H-benzimidazol-1-yl)acetic acid (delta mass: 162.0536 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ra.ac._1-E,3_01_16829:scan:394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340703", "EXTRACTSCAN": "19164", "SCANS": "19164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2971000000-b0d44a8e1dfa9fb9b641"}, "peaks": [[48.019199, 98.0], [52.455299, 65.0], [55.079899, 78.0], [66.114403, 75.0], [71.637604, 98.0], [74.832802, 91.0], [91.424202, 75.0], [98.336998, 153.0], [101.679497, 111.0], [110.5009, 68.0], [113.024902, 159.0], [129.212601, 117.0], [133.602402, 104.0], [134.044693, 107.0], [134.467194, 78.0], [145.731903, 85.0], [146.080994, 999.0], [151.061295, 65.0], [153.056396, 133.0], [158.361801, 65.0], [161.064102, 153.0], [174.928802, 78.0], [176.238007, 68.0], [193.063004, 124.0], [198.075394, 75.0], [199.067795, 176.0], [201.1026, 133.0], [203.036407, 107.0], [203.9487, 114.0], [204.139496, 94.0], [206.060593, 228.0], [213.025604, 107.0], [213.932602, 120.0], [215.065994, 130.0], [218.101501, 351.0], [221.136703, 81.0], [230.059692, 104.0], [242.978699, 68.0], [244.009003, 130.0], [250.190201, 65.0], [263.674408, 68.0], [264.902191, 130.0], [267.935608, 107.0], [298.412903, 111.0], [308.135712, 251.0], [326.044098, 91.0], [328.197601, 65.0], [380.160614, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 460.284 Da; putative annotation: N/A; putative formula: C21H44N6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340704", "EXTRACTSCAN": "19165", "SCANS": "19165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mv-9620200000-5a522dc1770353d13939"}, "peaks": [[57.0336, 241.0], [59.012798, 579.0], [65.302002, 109.0], [68.994698, 309.0], [69.033699, 234.0], [71.012802, 377.0], [72.992203, 358.0], [73.028503, 272.0], [75.007698, 189.0], [83.012703, 148.0], [83.049301, 238.0], [85.028397, 540.0], [87.007797, 428.0], [87.043999, 301.0], [95.048897, 109.0], [97.028397, 313.0], [99.007896, 731.0], [99.044197, 261.0], [101.023499, 177.0], [107.049202, 141.0], [109.064697, 144.0], [111.007599, 142.0], [111.0439, 137.0], [112.984497, 547.0], [113.023598, 651.0], [115.039101, 187.0], [119.049698, 118.0], [141.0186, 999.0], [145.028198, 129.0], [153.017502, 122.0], [159.028793, 230.0], [175.076599, 172.0], [203.071198, 118.0], [219.473907, 237.0], [219.4991, 163.0], [237.149002, 103.0], [253.143997, 103.0], [263.129913, 101.0], [273.150787, 118.0], [289.144714, 198.0], [291.160187, 220.0], [302.117798, 102.0], [305.140015, 114.0], [307.155914, 162.0], [331.190399, 190.0], [477.28421, 885.0], [478.289398, 315.0], [479.291992, 130.0], [487.1362, 105.0], [637.333801, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 26.0146 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-rf:scan:4365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340705", "EXTRACTSCAN": "19166", "SCANS": "19166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9510000000-a5c3634bd49342b102a4"}, "peaks": [[36.963699, 666.0], [43.014301, 285.0], [55.0121, 333.0], [59.007801, 666.0], [59.790901, 285.0], [61.985199, 285.0], [65.0121, 285.0], [71.008598, 285.0], [73.022903, 666.0], [83.010597, 285.0], [85.028, 999.0], [87.009201, 333.0], [89.001297, 285.0], [97.027603, 666.0], [99.0103, 285.0], [109.020798, 285.0], [113.014297, 285.0], [117.017403, 285.0], [132.081696, 285.0], [133.988007, 285.0], [141.017807, 285.0], [144.036194, 285.0], [147.963898, 285.0], [156.034103, 285.0], [157.027496, 285.0], [159.043396, 285.0], [161.048904, 285.0], [163.022202, 285.0], [175.026505, 285.0], [176.997299, 285.0], [218.495804, 285.0], [219.173599, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1008.3388 Da; putative annotation: N/A; putative formula: C50H52N6O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1169.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:46:scan:255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340706", "EXTRACTSCAN": "19167", "SCANS": "19167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-4911000000-7398d31a85da58ad1203"}, "peaks": [[70.054298, 14.0], [71.013901, 464.0], [73.029602, 197.0], [83.014397, 89.0], [85.030296, 22.0], [89.025002, 349.0], [90.794899, 14.0], [95.014603, 40.0], [97.030296, 227.0], [101.025299, 633.0], [101.031303, 29.0], [103.775597, 16.0], [110.378197, 15.0], [113.025703, 189.0], [115.041397, 21.0], [119.035698, 133.0], [125.025597, 21.0], [131.035599, 32.0], [143.034805, 150.0], [161.044495, 999.0], [163.063797, 16.0], [179.054398, 366.0], [185.589294, 15.0], [189.841599, 17.0], [221.065994, 398.0], [228.395004, 18.0], [250.697296, 16.0], [263.075989, 17.0], [281.088806, 37.0], [290.499115, 18.0], [341.10849, 124.0], [371.513489, 19.0], [383.119598, 169.0], [425.131104, 86.0], [427.957611, 18.0], [443.141815, 19.0], [545.169922, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 48.0209 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:1619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340707", "EXTRACTSCAN": "19168", "SCANS": "19168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1970000000-d93bf3853dea8c2344dd"}, "peaks": [[59.012299, 22.0], [60.793999, 17.0], [65.840202, 16.0], [69.033203, 25.0], [70.407097, 48.0], [74.878502, 16.0], [76.295601, 18.0], [79.178902, 18.0], [81.033203, 21.0], [93.033302, 100.0], [95.048798, 20.0], [95.080299, 18.0], [96.778603, 18.0], [99.007202, 19.0], [108.020203, 23.0], [109.028297, 28.0], [109.0644, 22.0], [110.8069, 18.0], [111.007301, 21.0], [111.0439, 26.0], [111.240601, 18.0], [113.352997, 21.0], [116.738403, 18.0], [118.471901, 17.0], [121.027901, 231.0], [122.035896, 173.0], [123.080002, 32.0], [125.022499, 26.0], [125.095703, 27.0], [149.023102, 66.0], [150.019104, 37.0], [150.030807, 586.0], [151.074905, 42.0], [165.053894, 76.0], [169.085205, 31.0], [175.152603, 18.0], [178.532196, 21.0], [180.041306, 71.0], [181.063599, 22.0], [194.020996, 131.0], [195.065002, 64.0], [197.044205, 34.0], [209.0448, 999.0], [209.062103, 17.0], [213.075607, 55.0], [214.072495, 25.0], [239.055099, 83.0], [257.029694, 57.0], [257.066406, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 87.9798 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:2317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340708", "EXTRACTSCAN": "19169", "SCANS": "19169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-0930000000-fe50897ef6a832966eb0"}, "peaks": [[69.125, 24.0], [73.437103, 30.0], [87.263702, 26.0], [97.839996, 26.0], [100.480598, 27.0], [106.2257, 24.0], [116.049599, 37.0], [130.065704, 28.0], [144.044296, 999.0], [144.055695, 50.0], [158.089706, 39.0], [188.016907, 39.0], [188.034302, 864.0], [232.024796, 511.0], [276.016388, 53.0], [276.058502, 27.0], [276.088501, 39.0], [276.117401, 80.0], [276.153595, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 24.9372 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "149.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A1_Hilic_neg:scan:6788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340709", "EXTRACTSCAN": "19170", "SCANS": "19170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5a-5900000000-452ca8ab355d799506d9"}, "peaks": [[65.013802, 56.0], [65.998802, 85.0], [67.030998, 795.0], [79.032402, 92.0], [79.958702, 248.0], [80.966499, 62.0], [81.042397, 999.0], [91.029602, 66.0], [97.989799, 343.0], [105.956596, 357.0], [106.006599, 428.0], [107.027802, 502.0], [108.022301, 216.0], [108.0289, 216.0], [108.0541, 577.0], [109.042603, 290.0], [110.048897, 109.0], [121.997002, 230.0], [123.020798, 385.0], [149.997101, 680.0], [150.025299, 595.0], [150.045898, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 14.0147 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:3225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340710", "EXTRACTSCAN": "19171", "SCANS": "19171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-1900000000-1328dba2514ff0ba24b2"}, "peaks": [[63.6343, 51.0], [68.107201, 48.0], [69.033501, 54.0], [70.941101, 126.0], [70.944504, 59.0], [71.675201, 53.0], [81.033501, 73.0], [83.081596, 59.0], [108.020302, 195.0], [109.028198, 67.0], [123.0438, 999.0], [134.228104, 63.0], [138.963806, 64.0], [139.075302, 79.0], [139.111404, 62.0], [151.039001, 470.0], [183.065201, 441.0], [183.102005, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 158.0217 Da; putative annotation: TRICARBALLYLIC ACID; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340711", "EXTRACTSCAN": "19172", "SCANS": "19172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-5901000000-ea4112b0e96c7add2836"}, "peaks": [[59.013401, 217.0], [71.013702, 433.0], [83.013702, 192.0], [87.008698, 270.0], [89.024399, 598.0], [99.008698, 350.0], [101.0243, 294.0], [113.024498, 353.0], [119.034203, 206.0], [127.004204, 901.0], [150.016296, 191.0], [157.014206, 999.0], [175.024597, 306.0], [179.055695, 294.0], [205.087708, 195.0], [217.8862, 198.0], [337.077301, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 280.1679 Da; putative annotation: N/A; putative formula: C9H24N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340712", "EXTRACTSCAN": "19173", "SCANS": "19173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-7900200000-698bb61eecf7292e1981"}, "peaks": [[52.194199, 108.0], [52.940701, 111.0], [56.216801, 111.0], [58.6604, 118.0], [59.012699, 275.0], [61.3619, 115.0], [63.968498, 109.0], [68.212402, 262.0], [68.216103, 225.0], [71.012398, 254.0], [89.023003, 829.0], [96.686699, 120.0], [97.0047, 142.0], [101.023102, 330.0], [102.564598, 106.0], [107.247803, 111.0], [112.9841, 999.0], [113.023201, 178.0], [119.033501, 383.0], [137.475098, 123.0], [139.039398, 120.0], [156.9823, 127.0], [161.044403, 161.0], [179.054901, 740.0], [183.984207, 102.0], [202.333298, 117.0], [413.217987, 545.0], [459.220001, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 504.3107 Da; putative annotation: N/A; putative formula: C22H46N6O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340713", "EXTRACTSCAN": "19174", "SCANS": "19174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2300009000-ab7eb8d94adaf86ae4ac"}, "peaks": [[59.0126, 42.0], [71.012497, 153.0], [73.028397, 39.0], [76.142799, 35.0], [92.448997, 37.0], [99.500504, 31.0], [101.023003, 45.0], [113.022903, 64.0], [146.452499, 34.0], [161.0448, 268.0], [239.818207, 33.0], [259.899689, 36.0], [351.445801, 41.0], [352.588013, 34.0], [383.258514, 44.0], [619.34198, 79.0], [665.354187, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 386.121 Da; putative annotation: N/A; putative formula: C15H18N10O-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A4:scan:920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340714", "EXTRACTSCAN": "19175", "SCANS": "19175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-1971000000-79d5353695a76247e41b"}, "peaks": [[59.013302, 48.0], [61.1059, 20.0], [66.828102, 18.0], [71.013298, 78.0], [71.168602, 17.0], [80.0429, 19.0], [80.1707, 20.0], [85.029404, 23.0], [86.832298, 20.0], [87.008499, 26.0], [87.207703, 24.0], [89.024002, 20.0], [96.992897, 17.0], [97.786003, 19.0], [99.0084, 21.0], [101.024498, 40.0], [113.025002, 34.0], [121.029602, 49.0], [123.009003, 23.0], [125.024498, 21.0], [137.024307, 50.0], [138.032303, 73.0], [153.017807, 21.0], [153.055603, 194.0], [166.998901, 29.0], [176.011398, 25.0], [177.019196, 27.0], [181.014694, 66.0], [182.022293, 273.0], [183.030304, 78.0], [191.035797, 41.0], [196.037598, 49.0], [197.0457, 999.0], [209.045898, 33.0], [211.025604, 60.0], [211.0616, 62.0], [212.063293, 21.0], [219.067093, 37.0], [226.048492, 518.0], [226.070801, 25.0], [227.056702, 63.0], [228.882202, 20.0], [241.071899, 935.0], [251.056793, 35.0], [268.004395, 23.0], [326.064514, 91.0], [336.385498, 24.0], [341.088013, 220.0], [401.124115, 26.0], [583.167175, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 58.006 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:3438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340715", "EXTRACTSCAN": "19176", "SCANS": "19176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-9518000000-15d01ebb9b92395e08db"}, "peaks": [[52.131802, 71.0], [59.012798, 401.0], [70.4067, 68.0], [71.012802, 169.0], [71.9459, 82.0], [73.028397, 157.0], [75.007698, 798.0], [83.012497, 89.0], [87.008003, 146.0], [89.023399, 326.0], [97.028503, 187.0], [101.023003, 335.0], [104.033798, 83.0], [113.023399, 151.0], [128.034195, 133.0], [130.826996, 71.0], [131.033905, 118.0], [132.408401, 77.0], [141.018707, 171.0], [149.044495, 124.0], [161.044601, 83.0], [164.239197, 84.0], [196.932007, 72.0], [217.658493, 79.0], [239.568802, 71.0], [264.098206, 101.0], [274.119202, 64.0], [280.304901, 81.0], [307.142487, 158.0], [309.111389, 80.0], [312.119293, 80.0], [325.151489, 97.0], [326.796204, 72.0], [339.13089, 400.0], [351.128693, 78.0], [358.151215, 76.0], [363.088593, 73.0], [369.140686, 277.0], [399.112213, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 306.0948 Da; putative annotation: N/A; putative formula: C12H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340716", "EXTRACTSCAN": "19177", "SCANS": "19177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-6920200000-e4f2a53c6da921ee9994"}, "peaks": [[64.915199, 326.0], [69.033401, 335.0], [71.012398, 868.0], [73.028198, 756.0], [83.012497, 361.0], [85.027702, 383.0], [86.707298, 377.0], [89.023003, 650.0], [101.023003, 889.0], [104.0149, 304.0], [113.022903, 792.0], [113.756897, 381.0], [114.364998, 337.0], [139.921402, 294.0], [145.889297, 485.0], [148.947403, 334.0], [161.044296, 569.0], [162.892197, 665.0], [163.295303, 382.0], [179.052902, 344.0], [221.065308, 999.0], [224.360107, 325.0], [401.100494, 361.0], [466.919006, 583.0], [467.133911, 584.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 170.1062 Da; putative annotation: N/A; putative formula: C8H14N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:8180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340717", "EXTRACTSCAN": "19178", "SCANS": "19178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-8940000000-9c7e2d4b91919042aa5b"}, "peaks": [[71.013, 160.0], [71.013298, 320.0], [71.013496, 483.0], [71.013802, 457.0], [71.014099, 281.0], [82.029297, 226.0], [82.029602, 337.0], [82.029999, 318.0], [82.030296, 201.0], [89.023903, 184.0], [89.0243, 280.0], [89.024696, 259.0], [89.025101, 153.0], [94.0289, 391.0], [94.029297, 710.0], [94.0298, 999.0], [94.030197, 873.0], [94.030602, 532.0], [94.031097, 211.0], [101.023804, 209.0], [101.0243, 298.0], [101.024803, 250.0], [123.056198, 161.0], [124.039497, 252.0], [124.0401, 357.0], [124.040802, 315.0], [124.041397, 184.0], [126.055099, 285.0], [126.055801, 434.0], [126.056503, 398.0], [126.057098, 239.0], [145.096893, 197.0], [145.097702, 337.0], [145.098602, 405.0], [145.099396, 291.0], [145.100204, 155.0], [187.105499, 173.0], [187.106705, 475.0], [187.107895, 802.0], [187.1091, 958.0], [187.110306, 690.0], [187.111496, 375.0], [229.115204, 227.0], [229.116898, 510.0], [229.1185, 820.0], [229.120193, 897.0], [229.121796, 618.0], [229.123505, 329.0], [241.117996, 213.0], [241.119797, 162.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040\"\" (delta mass: 16.9999 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340718", "EXTRACTSCAN": "19179", "SCANS": "19179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-1900000000-190a1e1394a676fe3eb6"}, "peaks": [[57.5867, 178.0], [66.117401, 182.0], [86.351501, 194.0], [116.3106, 206.0], [117.541, 191.0], [128.050598, 299.0], [128.238495, 204.0], [133.737793, 214.0], [144.045303, 790.0], [146.061295, 937.0], [162.983093, 402.0], [190.050705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 318.0014 Da; putative annotation: N/A; putative formula: C7H14N2O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:7462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340719", "EXTRACTSCAN": "19180", "SCANS": "19180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-1900000000-8987aad21c10db41edde"}, "peaks": [[59.0131, 194.0], [71.013199, 89.0], [85.028999, 35.0], [89.024002, 143.0], [93.034103, 42.0], [97.029099, 67.0], [101.024101, 59.0], [107.049896, 49.0], [107.664398, 35.0], [109.029297, 98.0], [113.0242, 42.0], [121.029198, 194.0], [123.008698, 66.0], [123.081497, 51.0], [125.0242, 254.0], [131.086304, 47.0], [133.029205, 68.0], [135.029495, 51.0], [135.044998, 115.0], [137.833801, 39.0], [147.044907, 190.0], [149.096893, 569.0], [150.100403, 49.0], [151.039993, 47.0], [160.016403, 45.0], [161.898895, 46.0], [163.779999, 36.0], [165.055603, 35.0], [169.014008, 846.0], [170.017303, 53.0], [173.045197, 59.0], [178.999207, 43.0], [191.056, 999.0], [192.059601, 89.0], [193.086807, 521.0], [203.034897, 47.0], [209.009094, 52.0], [231.030304, 62.0], [258.780609, 37.0], [259.995911, 66.0], [271.134613, 107.0], [275.020599, 58.0], [292.050598, 39.0], [300.99881, 140.0], [309.182587, 37.0], [315.123688, 177.0], [347.003998, 43.0], [359.114685, 109.0], [455.554688, 45.0], [509.057098, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 39.9982 Da; putative annotation: N/A; putative formula: C2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_4_T10_NEG:scan:5769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340720", "EXTRACTSCAN": "19181", "SCANS": "19181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9200000000-142fe5c9ce0650af95f1"}, "peaks": [[55.017899, 177.0], [55.0182, 227.0], [55.0186, 198.0], [56.994301, 175.0], [56.994701, 284.0], [56.995098, 334.0], [56.995499, 291.0], [56.995899, 186.0], [59.012798, 230.0], [59.013199, 280.0], [59.013699, 254.0], [59.014099, 170.0], [59.983799, 460.0], [59.984299, 802.0], [59.984699, 999.0], [59.985199, 736.0], [59.9856, 402.0], [60.329899, 160.0], [71.012199, 357.0], [71.012802, 690.0], [71.013397, 997.0], [71.013901, 872.0], [71.014503, 524.0], [71.015099, 207.0], [73.028603, 175.0], [73.029198, 208.0], [73.0298, 178.0], [83.012604, 174.0], [83.013298, 229.0], [83.014, 212.0], [85.027603, 198.0], [85.028297, 455.0], [85.029099, 725.0], [85.0298, 695.0], [85.030602, 422.0], [85.031303, 166.0], [87.008202, 180.0], [87.009003, 194.0], [101.021698, 160.0], [101.022598, 448.0], [101.023598, 770.0], [101.024498, 920.0], [101.025497, 646.0], [101.026497, 333.0], [131.0327, 196.0], [131.034103, 254.0], [131.035507, 248.0], [131.037003, 176.0], [212.499298, 161.0], [212.502304, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 494.2642 Da; putative annotation: N/A; putative formula: C26H34N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340721", "EXTRACTSCAN": "19182", "SCANS": "19182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mo-6910200000-5414d830a9e7977bd467"}, "peaks": [[50.137001, 27.0], [53.251801, 21.0], [55.017899, 32.0], [57.0336, 57.0], [59.0098, 28.0], [59.012901, 799.0], [69.033798, 74.0], [71.0131, 316.0], [72.992302, 43.0], [73.024696, 27.0], [73.028702, 402.0], [81.033997, 43.0], [83.049698, 37.0], [85.0289, 330.0], [85.033798, 24.0], [86.000298, 133.0], [87.008202, 342.0], [87.044502, 157.0], [89.023804, 148.0], [91.890099, 32.0], [99.008698, 39.0], [99.044899, 37.0], [101.024101, 191.0], [103.039703, 152.0], [109.029404, 42.0], [113.0242, 52.0], [115.039803, 326.0], [119.034599, 78.0], [127.040001, 128.0], [131.034805, 418.0], [141.091995, 999.0], [143.034698, 539.0], [145.050507, 188.0], [159.102798, 32.0], [163.060898, 431.0], [163.073898, 26.0], [169.108307, 29.0], [169.123199, 911.0], [169.138306, 22.0], [183.012299, 42.0], [187.134201, 38.0], [205.071503, 581.0], [247.081802, 133.0], [291.108307, 30.0], [311.223511, 117.0], [325.184509, 63.0], [451.218109, 606.0], [479.249695, 438.0], [621.247314, 29.0], [621.347473, 419.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 644.3625 Da; putative annotation: N/A; putative formula: C43H44N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340722", "EXTRACTSCAN": "19183", "SCANS": "19183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-7951000020-925b2035e0af65f463c5"}, "peaks": [[59.013699, 280.0], [63.079601, 184.0], [71.013901, 404.0], [72.993202, 253.0], [77.986099, 152.0], [85.0299, 245.0], [97.029701, 216.0], [99.009003, 183.0], [99.402, 179.0], [100.369301, 207.0], [105.459297, 172.0], [113.024498, 538.0], [116.928703, 258.0], [117.636299, 199.0], [148.644806, 209.0], [154.149994, 183.0], [154.895401, 179.0], [180.311203, 183.0], [193.035599, 260.0], [213.655701, 183.0], [215.852493, 999.0], [239.416199, 185.0], [345.710388, 222.0], [351.057495, 254.0], [447.120789, 178.0], [659.201599, 202.0], [837.393982, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 43.9211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_MBQ_CY:scan:694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340723", "EXTRACTSCAN": "19184", "SCANS": "19184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0790000000-4456c2e4ea396d7f3e8a"}, "peaks": [[52.735901, 30.0], [122.679398, 40.0], [122.969101, 98.0], [123.044403, 79.0], [138.964096, 267.0], [154.959198, 139.0], [166.959198, 396.0], [169.044296, 730.0], [182.953995, 719.0], [210.949005, 999.0], [212.961807, 50.0], [213.034607, 917.0], [219.067596, 130.0], [221.040604, 36.0], [228.9599, 560.0], [228.984497, 21.0], [244.481705, 31.0], [257.0242, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 136.0304 Da; putative annotation: N/A; putative formula: C5H5N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340724", "EXTRACTSCAN": "19185", "SCANS": "19185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-9734fbe0d871cb71b977"}, "peaks": [[57.033901, 11.0], [59.0131, 13.0], [71.013199, 10.0], [72.992401, 23.0], [75.008202, 149.0], [78.958504, 31.0], [85.028999, 55.0], [87.008202, 15.0], [88.987602, 18.0], [96.9692, 13.0], [99.008499, 24.0], [101.024101, 19.0], [102.055801, 170.0], [103.059097, 18.0], [110.985199, 33.0], [129.019196, 103.0], [135.0298, 132.0], [144.066406, 17.0], [147.029602, 28.0], [165.040298, 999.0], [166.043594, 66.0], [174.077103, 42.0], [189.040604, 24.0], [191.019699, 32.0], [191.056, 83.0], [202.072006, 23.0], [242.079605, 25.0], [264.108612, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 98.0274 Da; putative annotation: N/A; putative formula: C7H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F4_neg_2:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340725", "EXTRACTSCAN": "19186", "SCANS": "19186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9631300000-6f9003fd53f6fb140a5a"}, "peaks": [[57.0336, 183.0], [59.012798, 542.0], [65.409897, 151.0], [71.012901, 195.0], [72.992104, 446.0], [73.028503, 480.0], [75.007301, 190.0], [85.028397, 263.0], [87.007599, 343.0], [87.044197, 161.0], [95.0494, 177.0], [97.028, 230.0], [99.007599, 181.0], [99.0438, 256.0], [101.023201, 194.0], [107.048897, 154.0], [108.043999, 184.0], [111.043503, 174.0], [112.985001, 251.0], [113.024101, 180.0], [116.927803, 286.0], [123.044098, 187.0], [124.040298, 172.0], [125.023399, 239.0], [127.038696, 164.0], [138.055695, 160.0], [153.054306, 148.0], [160.841202, 212.0], [167.072006, 146.0], [207.949295, 133.0], [220.690201, 999.0], [261.150604, 148.0], [291.090302, 156.0], [303.153412, 181.0], [365.655396, 151.0], [393.161407, 159.0], [439.129608, 650.0], [439.163605, 634.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 480.4598 Da; putative annotation: N/A; putative formula: C30H61N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2hi_neg:scan:10034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340726", "EXTRACTSCAN": "19187", "SCANS": "19187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9200021000-fe86a2ea7c5144001964"}, "peaks": [[54.3643, 156.0], [55.183102, 157.0], [69.040199, 170.0], [75.236099, 158.0], [78.957497, 999.0], [78.975899, 187.0], [84.724403, 196.0], [92.216301, 231.0], [92.221199, 309.0], [96.967903, 220.0], [101.854103, 170.0], [117.043198, 209.0], [121.286003, 182.0], [129.870499, 195.0], [241.009201, 266.0], [384.209686, 225.0], [409.901306, 245.0], [553.468323, 228.0], [553.987793, 215.0], [577.426025, 248.0], [619.443176, 408.0], [631.400513, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 648.2842 Da; putative annotation: N/A; putative formula: C31H46N4O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340727", "EXTRACTSCAN": "19188", "SCANS": "19188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7900111210-0724099162a8552912a7"}, "peaks": [[55.017601, 147.0], [58.004601, 53.0], [59.012402, 103.0], [69.033203, 103.0], [71.012497, 613.0], [73.028099, 211.0], [79.017601, 163.0], [81.033096, 83.0], [83.012497, 335.0], [85.028099, 456.0], [95.012604, 139.0], [97.028198, 253.0], [99.0075, 412.0], [101.023201, 339.0], [109.028099, 78.0], [113.023201, 999.0], [114.030602, 43.0], [115.038803, 203.0], [124.015503, 89.0], [125.023201, 225.0], [127.039001, 50.0], [139.0392, 131.0], [142.026001, 141.0], [143.033997, 444.0], [157.049606, 368.0], [161.044403, 226.0], [175.060394, 269.0], [249.097504, 76.0], [305.124298, 69.0], [439.18219, 70.0], [453.195892, 58.0], [481.190094, 84.0], [495.20871, 203.0], [509.224396, 51.0], [513.213928, 49.0], [541.209717, 49.0], [555.230225, 64.0], [573.239685, 266.0], [587.255615, 84.0], [601.265991, 71.0], [643.278625, 49.0], [657.254211, 72.0], [671.276611, 310.0], [685.292725, 196.0], [689.284912, 52.0], [703.299927, 72.0], [713.283813, 89.0], [731.296509, 273.0], [763.326782, 368.0], [809.331604, 540.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 60.03 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MERSRFP_7HRS_A_LIPID_035_NEG_24Mar16_Legolas_Mclass:scan:552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340728", "EXTRACTSCAN": "19189", "SCANS": "19189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-bd64ad60074c462dc7e2"}, "peaks": [[99.272003, 21.0], [170.102295, 27.0], [185.156906, 39.0], [195.154007, 63.0], [211.136002, 238.0], [211.869904, 24.0], [221.436096, 37.0], [226.236603, 36.0], [229.244797, 105.0], [239.223404, 144.0], [254.291397, 29.0], [257.139008, 999.0], [273.178986, 87.0], [275.347107, 26.0], [299.159698, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 370.1111 Da; putative annotation: N/A; putative formula: C13H22O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340729", "EXTRACTSCAN": "19190", "SCANS": "19190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-1912082000-e9dd228087966c68750e"}, "peaks": [[89.024902, 99.0], [99.488098, 73.0], [101.025497, 178.0], [110.293297, 59.0], [112.986397, 73.0], [113.024902, 77.0], [119.0354, 110.0], [122.782303, 59.0], [123.836502, 55.0], [125.025398, 61.0], [161.047302, 108.0], [173.547699, 491.0], [179.057602, 251.0], [207.8116, 61.0], [221.068497, 194.0], [323.101898, 221.0], [383.123596, 230.0], [503.168793, 234.0], [545.179321, 999.0], [545.259827, 73.0], [546.180176, 100.0], [605.199829, 223.0], [665.219177, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 275.009 Da; putative annotation: N/A; putative formula: C13H11NP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:3189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340730", "EXTRACTSCAN": "19191", "SCANS": "19191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-2960000000-5c8e4e06339df7c86743"}, "peaks": [[79.955704, 116.0], [79.956398, 213.0], [79.9571, 293.0], [79.957703, 242.0], [79.958397, 144.0], [79.959099, 54.0], [80.964699, 42.0], [80.965401, 69.0], [80.966103, 35.0], [107.036003, 54.0], [107.037102, 92.0], [107.038101, 104.0], [107.0392, 69.0], [107.040199, 34.0], [118.028503, 36.0], [118.029701, 67.0], [118.030899, 58.0], [134.057007, 67.0], [134.058502, 175.0], [134.059998, 290.0], [134.061401, 340.0], [134.062897, 243.0], [134.064407, 134.0], [134.065903, 42.0], [150.053604, 60.0], [150.055298, 91.0], [150.057098, 83.0], [150.058807, 50.0], [163.023193, 36.0], [163.025208, 67.0], [163.027206, 94.0], [163.029205, 82.0], [163.031097, 50.0], [178.044403, 121.0], [178.0466, 342.0], [178.048904, 579.0], [178.051193, 704.0], [178.053406, 518.0], [178.055695, 294.0], [178.057907, 100.0], [178.060196, 36.0], [257.99231, 32.0], [257.996185, 163.0], [258.000214, 474.0], [258.004089, 806.0], [258.007996, 999.0], [258.011902, 746.0], [258.0159, 426.0], [258.019806, 142.0], [258.023712, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 65.9439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_1_C18neg:scan:423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340731", "EXTRACTSCAN": "19192", "SCANS": "19192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9800000000-e3de1730fc455502c149"}, "peaks": [[57.0331, 29.0], [59.012501, 326.0], [61.9869, 67.0], [71.012398, 140.0], [72.991699, 72.0], [75.007202, 274.0], [78.957603, 104.0], [81.032997, 39.0], [83.012398, 73.0], [85.028, 230.0], [87.007202, 109.0], [89.022903, 311.0], [92.926498, 939.0], [94.9235, 488.0], [96.920601, 58.0], [96.958603, 261.0], [96.9683, 27.0], [97.028198, 58.0], [99.007202, 74.0], [100.038902, 25.0], [101.022797, 98.0], [103.001999, 31.0], [110.070999, 26.0], [113.022697, 52.0], [113.033798, 68.0], [115.002296, 113.0], [119.033699, 49.0], [124.005997, 90.0], [129.0177, 128.0], [129.035004, 47.0], [131.033401, 163.0], [135.028595, 166.0], [147.045898, 93.0], [150.885498, 38.0], [152.882904, 28.0], [154.060699, 29.0], [161.044403, 372.0], [162.048096, 30.0], [165.039398, 145.0], [168.076508, 30.0], [175.023605, 233.0], [176.898499, 73.0], [177.039505, 25.0], [179.038895, 27.0], [179.055099, 999.0], [180.058304, 57.0], [191.054993, 64.0], [193.035004, 36.0], [195.050201, 309.0], [243.017105, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 196.0733 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RM_BESC-133-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run771:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340732", "EXTRACTSCAN": "19193", "SCANS": "19193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0692500000-961123a9c9570279534d"}, "peaks": [[72.992798, 13.0], [83.050201, 37.0], [93.0345, 21.0], [107.013802, 18.0], [109.029503, 61.0], [111.045197, 17.0], [121.029503, 65.0], [122.037598, 12.0], [123.0093, 11.0], [123.045303, 194.0], [135.008896, 15.0], [137.024506, 155.0], [149.024597, 42.0], [150.032303, 219.0], [151.003296, 26.0], [153.019501, 29.0], [155.035294, 33.0], [164.047806, 12.0], [165.055801, 149.0], [179.034897, 10.0], [180.042801, 14.0], [194.022003, 82.0], [209.045593, 775.0], [239.056198, 630.0], [242.058395, 46.0], [243.065704, 42.0], [283.058899, 10.0], [297.062103, 25.0], [298.08371, 12.0], [313.107391, 20.0], [315.088013, 70.0], [316.095398, 14.0], [331.118988, 29.0], [342.089386, 20.0], [343.118195, 27.0], [345.099915, 12.0], [357.098297, 77.0], [361.128815, 21.0], [369.098785, 27.0], [375.109985, 31.0], [387.108185, 43.0], [405.119293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 134.0734 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_079:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340733", "EXTRACTSCAN": "19194", "SCANS": "19194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-5900000000-bac2e13a304e6b6a2424"}, "peaks": [[57.033401, 636.0], [59.0126, 999.0], [69.033897, 193.0], [71.012703, 334.0], [72.991898, 815.0], [73.028198, 473.0], [80.963501, 212.0], [81.033401, 249.0], [83.049599, 297.0], [85.028503, 349.0], [87.007401, 485.0], [95.049301, 364.0], [97.027901, 274.0], [97.064697, 192.0], [101.023102, 188.0], [105.070099, 197.0], [107.049301, 400.0], [109.065002, 332.0], [111.007301, 211.0], [111.043297, 325.0], [112.039101, 216.0], [113.0224, 253.0], [115.0383, 186.0], [115.925598, 186.0], [121.0644, 499.0], [123.0438, 369.0], [123.0802, 337.0], [125.059898, 244.0], [133.065399, 256.0], [133.101593, 370.0], [135.0802, 501.0], [137.058701, 405.0], [137.0961, 203.0], [139.038696, 189.0], [139.075195, 300.0], [147.081207, 268.0], [149.059494, 271.0], [149.096603, 377.0], [151.074005, 378.0], [151.1129, 260.0], [159.078796, 343.0], [165.055603, 208.0], [165.090103, 275.0], [177.090195, 858.0], [177.123306, 271.0], [179.070007, 227.0], [195.100601, 306.0], [203.109802, 249.0], [221.077896, 253.0], [327.108704, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 35.8239 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_Top10_NEG:scan:3866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340734", "EXTRACTSCAN": "19195", "SCANS": "19195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9400000000-1968fc9dcae405f59c62"}, "peaks": [[59.012501, 185.0], [59.012901, 327.0], [59.013302, 419.0], [59.013802, 309.0], [59.014198, 165.0], [71.011902, 153.0], [71.012497, 445.0], [71.013, 759.0], [71.013603, 965.0], [71.014198, 731.0], [71.014702, 415.0], [71.015297, 117.0], [89.022598, 265.0], [89.023399, 520.0], [89.0242, 775.0], [89.025002, 729.0], [89.025803, 453.0], [89.026604, 192.0], [92.926102, 126.0], [92.926903, 228.0], [92.927803, 304.0], [92.928596, 238.0], [92.929497, 133.0], [94.922997, 187.0], [94.923897, 401.0], [94.924797, 633.0], [94.925598, 651.0], [94.926498, 417.0], [94.927399, 187.0], [101.022102, 314.0], [101.023003, 646.0], [101.024002, 999.0], [101.025002, 993.0], [101.025902, 632.0], [101.026901, 294.0], [119.0336, 239.0], [119.034897, 315.0], [119.036102, 250.0], [119.0373, 143.0], [161.044495, 218.0], [161.046494, 160.0], [161.048401, 115.0], [177.040604, 124.0], [179.054901, 153.0], [179.057205, 154.0], [215.026199, 122.0], [215.029205, 244.0], [215.032104, 356.0], [215.035095, 301.0], [215.038101, 174.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 368.1846 Da; putative annotation: N/A; putative formula: C20H32O2S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098376_n:scan:1214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340735", "EXTRACTSCAN": "19196", "SCANS": "19196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0930010000-8939c855190b285e9d1d"}, "peaks": [[57.032902, 11.0], [59.012402, 62.0], [71.012398, 42.0], [85.027802, 11.0], [89.023003, 41.0], [101.022697, 28.0], [113.022797, 17.0], [121.028, 55.0], [137.023193, 20.0], [138.030899, 34.0], [151.075302, 13.0], [152.082993, 35.0], [153.017899, 13.0], [153.054596, 168.0], [153.090805, 36.0], [181.013504, 30.0], [182.021194, 44.0], [183.029205, 30.0], [189.0914, 11.0], [196.037003, 25.0], [197.044907, 999.0], [205.122498, 55.0], [211.060806, 79.0], [223.134094, 10.0], [224.032303, 19.0], [225.0392, 13.0], [239.056, 310.0], [269.066895, 47.0], [285.061798, 17.0], [299.077515, 109.0], [327.125214, 14.0], [339.125214, 14.0], [341.088989, 39.0], [565.230408, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE (delta mass: 204.0636 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4b-SA3-CC:scan:6040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340736", "EXTRACTSCAN": "19197", "SCANS": "19197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-02d58a54386ed023faa4"}, "peaks": [[53.7169, 17.0], [53.986599, 17.0], [59.012299, 137.0], [60.555901, 19.0], [61.337502, 20.0], [62.594799, 16.0], [69.373802, 21.0], [70.288498, 18.0], [71.0121, 52.0], [78.229599, 19.0], [78.644897, 20.0], [85.028198, 24.0], [87.4757, 22.0], [92.049004, 104.0], [92.106102, 23.0], [92.111198, 27.0], [100.802002, 20.0], [113.832397, 22.0], [118.028397, 57.0], [121.394897, 21.0], [131.036407, 999.0], [132.044205, 572.0], [144.044205, 39.0], [144.459, 20.0], [146.059494, 26.0], [155.179504, 22.0], [158.060196, 77.0], [161.043198, 36.0], [174.054596, 125.0], [186.055603, 23.0], [206.468399, 23.0], [277.047089, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl (2Z)-2-cyano-3-(1H-indol-3-yl)prop-2-enoate (delta mass: 43.9821 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_25b_NEG:scan:2118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340737", "EXTRACTSCAN": "19198", "SCANS": "19198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1090000000-67fddbadcd64c5803901"}, "peaks": [[78.9179, 24.0], [79.956398, 156.0], [80.915802, 25.0], [80.964302, 19.0], [175.111893, 27.0], [177.127701, 11.0], [183.011505, 14.0], [195.081406, 12.0], [195.138596, 20.0], [196.019501, 10.0], [209.027206, 196.0], [210.035095, 109.0], [211.042999, 27.0], [223.042297, 17.0], [224.0513, 15.0], [239.074402, 999.0], [239.130493, 22.0], [239.162704, 14.0], [242.025803, 11.0], [254.025406, 20.0], [283.064606, 466.0], [283.1203, 20.0], [283.155914, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 83.9739 Da; putative annotation: N/A; putative formula: C3HOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340738", "EXTRACTSCAN": "19199", "SCANS": "19199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-a62888858179389975c4"}, "peaks": [[59.012501, 25.0], [61.9869, 35.0], [71.012497, 33.0], [72.991699, 14.0], [73.028099, 13.0], [75.007401, 53.0], [85.028099, 101.0], [87.007301, 141.0], [92.178902, 16.0], [93.033203, 26.0], [99.007401, 21.0], [101.023003, 12.0], [105.017998, 108.0], [109.028, 12.0], [112.9842, 230.0], [113.987198, 11.0], [127.039101, 20.0], [135.028702, 10.0], [147.028793, 30.0], [152.916702, 14.0], [165.025101, 10.0], [165.039505, 489.0], [165.053696, 15.0], [173.044601, 11.0], [180.911102, 15.0], [183.985992, 14.0], [191.055298, 999.0], [192.058899, 81.0], [249.014496, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 976.4918 Da; putative annotation: N/A; putative formula: C50H64N12O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1125.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-03:scan:1637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340739", "EXTRACTSCAN": "19200", "SCANS": "19200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9800000000-6d084f4f376ee62cc713"}, "peaks": [[50.5056, 127.0], [51.2178, 123.0], [55.248699, 116.0], [55.894299, 150.0], [56.438499, 115.0], [57.637299, 137.0], [59.013302, 702.0], [60.350101, 125.0], [69.634697, 142.0], [71.013397, 530.0], [76.135399, 150.0], [76.962799, 145.0], [77.039497, 167.0], [85.029297, 288.0], [87.008499, 532.0], [89.0243, 656.0], [90.627403, 149.0], [91.912201, 187.0], [95.013702, 256.0], [95.714699, 149.0], [97.029404, 174.0], [101.024498, 664.0], [103.320099, 158.0], [107.797203, 153.0], [113.024399, 999.0], [119.035103, 164.0], [121.564903, 178.0], [123.451698, 159.0], [123.995003, 157.0], [125.024498, 244.0], [127.137299, 145.0], [127.478897, 156.0], [131.035202, 214.0], [135.826294, 145.0], [143.035004, 268.0], [143.205002, 154.0], [148.085403, 141.0], [148.295807, 145.0], [148.513596, 155.0], [154.097702, 160.0], [161.045898, 196.0], [168.303696, 163.0], [179.055893, 190.0], [200.360794, 163.0], [453.780609, 180.0], [525.758728, 201.0], [728.3526, 204.0], [905.214111, 193.0], [1038.782715, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 598.3319 Da; putative annotation: N/A; putative formula: C26H50N2O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.367000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-4-Neg_01_5816:scan:5687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340740", "EXTRACTSCAN": "19201", "SCANS": "19201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0711019000-4b37e4d192a36c106866"}, "peaks": [[103.004601, 102.0], [103.256599, 43.0], [112.986801, 89.0], [113.023399, 99.0], [114.559601, 44.0], [121.641197, 51.0], [131.0354, 77.0], [133.012802, 128.0], [152.977203, 143.0], [155.918396, 65.0], [175.024506, 89.0], [193.034607, 774.0], [193.285004, 38.0], [193.455093, 61.0], [194.038803, 45.0], [195.212006, 52.0], [202.9879, 65.0], [219.064804, 58.0], [248.959793, 111.0], [273.934296, 37.0], [280.005493, 84.0], [346.885712, 38.0], [382.911407, 64.0], [384.927002, 81.0], [386.934814, 96.0], [437.037292, 38.0], [501.324799, 54.0], [514.884094, 91.0], [520.910217, 91.0], [570.114624, 78.0], [635.361572, 43.0], [641.906189, 60.0], [643.740417, 72.0], [643.984924, 52.0], [654.862427, 81.0], [656.883423, 62.0], [676.818115, 37.0], [677.354675, 689.0], [677.588074, 45.0], [678.11499, 38.0], [678.307617, 58.0], [678.356384, 999.0], [678.427612, 71.0], [678.532104, 41.0], [680.294189, 37.0], [680.371399, 48.0], [700.338684, 50.0], [705.392822, 50.0], [747.314209, 60.0], [748.850403, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 660.4274 Da; putative annotation: N/A; putative formula: C35H64O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.473000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:4936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340741", "EXTRACTSCAN": "19202", "SCANS": "19202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdi-5900003300-04a07b8324bf482a4ad8"}, "peaks": [[59.009399, 12.0], [59.012402, 362.0], [67.266098, 13.0], [67.269997, 40.0], [69.033096, 22.0], [71.012398, 278.0], [72.991699, 12.0], [73.028099, 56.0], [83.012398, 146.0], [85.028099, 177.0], [85.2715, 18.0], [85.2771, 36.0], [87.007401, 85.0], [89.023003, 124.0], [92.659302, 18.0], [95.012398, 55.0], [97.028297, 55.0], [99.0075, 77.0], [101.023102, 384.0], [111.0075, 117.0], [113.023201, 734.0], [119.033699, 63.0], [125.0233, 166.0], [127.038803, 30.0], [131.033905, 595.0], [137.0233, 21.0], [143.033997, 287.0], [151.038803, 19.0], [155.033798, 36.0], [161.0448, 91.0], [173.044998, 107.0], [179.033905, 22.0], [179.055801, 34.0], [197.045502, 10.0], [217.072098, 58.0], [257.067993, 11.0], [275.078613, 46.0], [473.365814, 253.0], [517.35498, 114.0], [569.385803, 29.0], [605.408691, 999.0], [605.511597, 11.0], [647.421875, 72.0], [671.418701, 94.0], [701.431213, 20.0], [749.450623, 138.0], [767.461792, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 383.1523 Da; putative annotation: N/A; putative formula: C25H21NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF99_NEG:scan:4427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340742", "EXTRACTSCAN": "19203", "SCANS": "19203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hn0-4901020000-6f95e7e9072481b2fa80"}, "peaks": [[52.141701, 32.0], [66.761002, 32.0], [71.013298, 726.0], [76.215302, 29.0], [83.013199, 44.0], [85.028999, 169.0], [87.008003, 42.0], [89.023804, 955.0], [95.013, 123.0], [101.023804, 803.0], [113.023697, 601.0], [119.034302, 486.0], [120.0448, 44.0], [120.0765, 42.0], [120.0811, 522.0], [131.033905, 47.0], [138.054993, 71.0], [143.033905, 117.0], [149.044403, 49.0], [153.319305, 37.0], [161.044296, 112.0], [164.070801, 703.0], [173.074295, 194.0], [179.055206, 295.0], [190.003494, 34.0], [250.0298, 32.0], [254.1465, 33.0], [312.138306, 59.0], [323.536011, 35.0], [338.153015, 571.0], [343.674713, 37.0], [356.162506, 98.0], [386.377411, 40.0], [434.044403, 34.0], [518.215576, 999.0], [562.207092, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 143.9847 Da; putative annotation: N/A; putative formula: C8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:7807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340743", "EXTRACTSCAN": "19204", "SCANS": "19204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2971000000-9b485a61943dfe8fd1fa"}, "peaks": [[50.594101, 30.0], [52.409199, 36.0], [53.8195, 36.0], [59.013, 64.0], [60.828899, 38.0], [67.411301, 36.0], [69.549896, 38.0], [71.321999, 43.0], [75.205902, 43.0], [91.913399, 94.0], [93.034103, 122.0], [99.008499, 57.0], [104.546402, 44.0], [113.7071, 48.0], [124.052803, 42.0], [129.019302, 63.0], [135.045197, 54.0], [138.849197, 41.0], [143.762695, 47.0], [148.277298, 42.0], [154.384293, 40.0], [161.0242, 68.0], [163.039993, 84.0], [167.798203, 48.0], [173.008804, 44.0], [173.045105, 229.0], [179.034897, 134.0], [191.056, 999.0], [205.014404, 91.0], [217.014496, 92.0], [226.999298, 56.0], [229.078705, 48.0], [231.029404, 50.0], [233.009003, 132.0], [247.025299, 62.0], [259.024597, 148.0], [261.004211, 143.0], [269.03891, 47.0], [291.050903, 679.0], [292.055511, 70.0], [293.029694, 83.0], [303.014801, 106.0], [335.040894, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 902.4444 Da; putative annotation: N/A; putative formula: C64H58N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1081.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340744", "EXTRACTSCAN": "19205", "SCANS": "19205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ej-7900000030-2f4bc2705143ab6b8fff"}, "peaks": [[76.095703, 29.0], [83.012802, 62.0], [85.028503, 211.0], [87.007599, 42.0], [89.023399, 709.0], [90.626099, 31.0], [95.0131, 130.0], [97.028603, 53.0], [101.023399, 555.0], [113.023399, 898.0], [116.1689, 32.0], [119.034302, 122.0], [125.023598, 93.0], [131.0345, 94.0], [137.025101, 34.0], [142.026596, 99.0], [143.034195, 193.0], [149.044998, 60.0], [161.044907, 381.0], [179.055298, 152.0], [303.161102, 79.0], [426.307587, 30.0], [431.244293, 32.0], [454.861786, 32.0], [590.342712, 30.0], [649.978394, 30.0], [677.430481, 65.0], [721.443298, 47.0], [733.422791, 34.0], [806.055725, 35.0], [839.480286, 225.0], [883.474976, 885.0], [895.491882, 46.0], [1045.52356, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 692.4146 Da; putative annotation: N/A; putative formula: C39H64O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1033.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ83_neg_1:scan:4359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340745", "EXTRACTSCAN": "19206", "SCANS": "19206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-3974471340-dd938a777daac43408cd"}, "peaks": [[89.0233, 459.0], [101.023003, 225.0], [113.023499, 381.0], [113.321503, 134.0], [119.034203, 189.0], [143.034195, 150.0], [149.741196, 128.0], [218.482605, 999.0], [303.145203, 225.0], [331.069702, 145.0], [337.515198, 123.0], [397.902191, 134.0], [415.323212, 497.0], [467.884613, 136.0], [541.350891, 220.0], [559.36322, 597.0], [577.371399, 164.0], [691.406616, 240.0], [709.415527, 256.0], [721.420715, 183.0], [871.4776, 620.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 590.2935 Da; putative annotation: N/A; putative formula: C41H38N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_E2_237:scan:1485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340746", "EXTRACTSCAN": "19207", "SCANS": "19207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-9801010000-33b71e951589fb840277"}, "peaks": [[59.013199, 862.0], [59.6786, 297.0], [71.0131, 519.0], [71.885399, 308.0], [73.028999, 345.0], [77.042099, 327.0], [89.023903, 578.0], [89.605202, 294.0], [99.346703, 347.0], [101.024498, 890.0], [101.172096, 350.0], [125.879097, 397.0], [161.045303, 999.0], [161.507004, 413.0], [179.055405, 447.0], [313.761108, 364.0], [322.989105, 422.0], [546.81842, 473.0], [669.559814, 419.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 325.2377 Da; putative annotation: N/A; putative formula: C18H27N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:6214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340747", "EXTRACTSCAN": "19208", "SCANS": "19208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-0224920000-64bf94ef26142a8b68bb"}, "peaks": [[116.069397, 45.0], [127.053703, 39.0], [127.868599, 34.0], [130.086304, 136.0], [153.067902, 31.0], [162.836899, 70.0], [172.111206, 26.0], [185.164505, 67.0], [199.181595, 74.0], [210.082001, 43.0], [211.069, 22.0], [211.137695, 29.0], [223.100998, 52.0], [224.119293, 22.0], [225.161194, 30.0], [231.968399, 68.0], [243.163803, 70.0], [261.112915, 24.0], [263.12561, 32.0], [268.074402, 24.0], [274.153687, 25.0], [292.128387, 42.0], [293.197205, 38.0], [298.248413, 167.0], [340.180603, 55.0], [340.22879, 37.0], [342.240112, 506.0], [354.242004, 65.0], [384.25589, 229.0], [394.096893, 34.0], [396.253815, 94.0], [411.236206, 45.0], [414.113586, 81.0], [414.262695, 999.0], [426.259186, 72.0], [439.215393, 31.0], [441.231598, 167.0], [444.268188, 37.0], [450.268311, 95.0], [458.184814, 32.0], [466.236694, 268.0], [468.148285, 43.0], [468.175812, 54.0], [468.242493, 48.0], [468.262787, 64.0], [474.247803, 113.0], [504.187286, 89.0], [504.217804, 56.0], [504.253815, 368.0], [504.295105, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kainic acid (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087861:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep1:scan:791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340748", "EXTRACTSCAN": "19209", "SCANS": "19209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ec-1980000000-315d3abd449b6f2055b0"}, "peaks": [[81.020699, 11.0], [82.028397, 58.0], [83.012398, 82.0], [98.0233, 93.0], [99.0075, 28.0], [111.031403, 15.0], [127.002502, 140.0], [130.086197, 813.0], [140.070496, 29.0], [142.122696, 105.0], [152.107101, 298.0], [154.086502, 12.0], [168.102097, 191.0], [170.118103, 18.0], [182.081696, 13.0], [183.912399, 12.0], [186.112503, 16.0], [196.097305, 346.0], [212.092407, 999.0], [214.108093, 92.0], [219.844696, 11.0], [221.841904, 23.0], [229.960495, 14.0], [232.095306, 13.0], [240.087708, 514.0], [258.074585, 30.0], [258.098389, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 162.0494 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_RG11_01_8299:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340749", "EXTRACTSCAN": "19210", "SCANS": "19210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090100000-f851064e2b6ec2bf5474"}, "peaks": [[76.180801, 132.0], [232.081604, 86.0], [247.098206, 220.0], [273.081787, 111.0], [276.066986, 173.0], [291.088501, 999.0], [453.120514, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 162.0314 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:3584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340750", "EXTRACTSCAN": "19211", "SCANS": "19211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tg-1955000000-1fa921065ca8fa6576a0"}, "peaks": [[59.012501, 110.0], [69.458099, 51.0], [80.199303, 50.0], [81.033401, 157.0], [91.054199, 65.0], [96.775902, 91.0], [96.782204, 93.0], [108.020203, 57.0], [119.048698, 208.0], [121.028099, 81.0], [125.023102, 100.0], [125.059196, 71.0], [132.668503, 48.0], [135.064301, 50.0], [147.0439, 362.0], [148.051697, 206.0], [150.030899, 66.0], [161.059494, 80.0], [162.031097, 83.0], [165.090698, 318.0], [175.309204, 47.0], [188.344894, 51.0], [191.0336, 569.0], [191.070099, 458.0], [206.057693, 63.0], [209.080902, 999.0], [218.051804, 56.0], [234.053101, 68.0], [235.060593, 222.0], [238.047806, 60.0], [242.714706, 50.0], [251.071793, 78.0], [265.093689, 46.0], [267.066315, 81.0], [267.878387, 70.0], [295.911499, 48.0], [302.56839, 48.0], [309.076996, 64.0], [322.087189, 61.0], [327.087799, 72.0], [327.124603, 181.0], [338.082092, 71.0], [341.103485, 122.0], [353.101807, 217.0], [371.112915, 885.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 162.219 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-6-439-3-S_IR02__107:scan:4743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340751", "EXTRACTSCAN": "19212", "SCANS": "19212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9415000000-4cd99662108ebb9596fa"}, "peaks": [[50.3829, 85.0], [55.664101, 104.0], [59.012402, 187.0], [71.012299, 367.0], [80.406601, 107.0], [89.022797, 596.0], [99.5625, 101.0], [101.022903, 122.0], [119.033302, 152.0], [166.542694, 107.0], [179.054794, 360.0], [237.335007, 106.0], [243.152206, 112.0], [341.108612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 239.1681 Da; putative annotation: N/A; putative formula: C17H21N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340752", "EXTRACTSCAN": "19213", "SCANS": "19213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9450200000-8a6aada30cdd81692c28"}, "peaks": [[55.018002, 18.0], [57.0336, 48.0], [59.0131, 319.0], [61.987598, 17.0], [67.018097, 31.0], [71.013199, 312.0], [72.992401, 83.0], [73.028702, 33.0], [74.024101, 14.0], [75.008202, 189.0], [79.956802, 61.0], [85.0242, 15.0], [85.029099, 280.0], [87.008202, 111.0], [89.023903, 56.0], [92.084503, 19.0], [93.033997, 33.0], [95.013496, 77.0], [96.959999, 102.0], [99.0084, 147.0], [103.003502, 36.0], [111.0084, 11.0], [113.024498, 437.0], [114.027802, 14.0], [115.0037, 37.0], [117.019203, 49.0], [129.019699, 14.0], [135.045105, 54.0], [144.045303, 14.0], [169.066406, 11.0], [175.024796, 138.0], [177.055801, 17.0], [191.056503, 17.0], [197.097397, 139.0], [198.099594, 13.0], [199.1129, 16.0], [213.128998, 15.0], [256.170807, 999.0], [257.173889, 185.0], [353.088104, 18.0], [432.202911, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 208.3963 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S087:scan:11737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340753", "EXTRACTSCAN": "19214", "SCANS": "19214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0490600000-ce0021b0ea13b69db839"}, "peaks": [[109.041901, 77.0], [113.0242, 106.0], [122.060501, 55.0], [127.047096, 206.0], [128.037506, 113.0], [128.052704, 56.0], [145.062302, 208.0], [191.015305, 46.0], [202.011002, 71.0], [202.9991, 47.0], [209.044998, 72.0], [212.004898, 133.0], [262.280396, 81.0], [263.10141, 999.0], [264.104797, 190.0], [465.146393, 215.0], [466.0961, 143.0], [466.126587, 36.0], [467.120605, 321.0], [467.144409, 36.0], [469.138885, 72.0], [469.227692, 72.0], [470.157013, 36.0], [470.195312, 72.0], [470.229004, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 23.97 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:7187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340754", "EXTRACTSCAN": "19215", "SCANS": "19215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-c92efc1f0dfd44c643a3"}, "peaks": [[50.087898, 12.0], [50.848701, 17.0], [51.862701, 14.0], [53.9683, 14.0], [60.5271, 14.0], [65.039001, 21.0], [68.521301, 15.0], [69.236702, 15.0], [73.901703, 17.0], [76.5783, 17.0], [81.927498, 18.0], [86.555801, 17.0], [93.034401, 54.0], [94.0298, 22.0], [97.964104, 17.0], [101.105301, 17.0], [105.0345, 23.0], [107.050301, 37.0], [109.029602, 57.0], [113.650101, 18.0], [121.029602, 142.0], [122.032799, 29.0], [125.024498, 43.0], [127.0765, 71.0], [136.011398, 15.0], [136.016602, 16.0], [137.024399, 247.0], [138.028198, 19.0], [139.495193, 16.0], [149.019608, 15.0], [149.024399, 438.0], [149.060806, 37.0], [150.027695, 53.0], [151.0401, 431.0], [151.046204, 18.0], [163.003693, 48.0], [163.040497, 20.0], [165.018997, 44.0], [167.747192, 18.0], [169.014008, 23.0], [193.014206, 999.0], [193.050705, 31.0], [194.017395, 129.0], [195.029907, 239.0], [237.004105, 154.0], [237.040298, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Leu (delta mass: 210.1372 Da; putative annotation: N/A; putative formula: C11H18N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:3_test:scan:2825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340755", "EXTRACTSCAN": "19216", "SCANS": "19216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005c-0940000000-77fe546fcdfe41d708d1"}, "peaks": [[80.013802, 19.0], [80.670097, 24.0], [81.242699, 23.0], [82.030197, 46.0], [85.315201, 20.0], [91.025597, 22.0], [113.073601, 23.0], [127.052002, 45.0], [128.035904, 999.0], [129.103699, 23.0], [130.087494, 568.0], [141.104004, 38.0], [150.873703, 22.0], [171.1492, 31.0], [180.101807, 91.0], [197.128204, 486.0], [210.516602, 24.0], [241.119095, 743.0], [259.131012, 201.0], [266.7435, 29.0], [268.204193, 32.0], [269.371704, 25.0], [290.533997, 23.0], [294.186188, 27.0], [469.268585, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE HYDRATE (delta mass: 486.1539 Da; putative annotation: N/A; putative formula: C25H26O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_75:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340756", "EXTRACTSCAN": "19217", "SCANS": "19217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0000035195-ef05f7eae15fee85650e"}, "peaks": [[179.054306, 405.0], [341.107605, 478.0], [443.147186, 565.0], [503.160706, 864.0], [503.164215, 609.0], [545.168579, 602.0], [545.172302, 470.0], [587.176819, 372.0], [605.191772, 540.0], [665.202271, 386.0], [665.21051, 496.0], [665.21051, 992.0], [665.2146, 576.0], [665.2146, 642.0], [666.206604, 580.0], [666.210693, 266.0], [666.218872, 423.0], [666.218872, 485.0], [707.211914, 314.0], [749.232971, 339.0], [768.243591, 576.0], [768.25238, 284.0], [827.234375, 591.0], [827.239014, 536.0], [827.252686, 572.0], [827.26178, 459.0], [827.266418, 682.0], [827.266418, 999.0], [827.270996, 565.0], [827.270996, 591.0], [827.275513, 405.0], [827.275513, 514.0], [827.275513, 890.0], [828.276611, 314.0], [828.276611, 441.0], [869.280029, 755.0], [911.269226, 397.0], [911.273987, 397.0], [911.297974, 273.0], [930.293091, 554.0], [989.298096, 346.0], [989.298096, 507.0], [989.303101, 266.0], [989.31311, 554.0], [989.318115, 263.0], [989.318115, 379.0], [990.32782, 379.0], [990.32782, 540.0], [1031.332275, 474.0], [1073.334839, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 532.1636 Da; putative annotation: N/A; putative formula: C26H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097172_n:scan:151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340757", "EXTRACTSCAN": "19218", "SCANS": "19218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9502000000-226a6bfa0d73f06462ae"}, "peaks": [[58.773998, 90.0], [59.012199, 116.0], [71.012199, 175.0], [87.007301, 107.0], [89.022903, 339.0], [93.019997, 84.0], [96.958801, 999.0], [101.023102, 159.0], [113.023201, 184.0], [113.403297, 96.0], [122.263901, 110.0], [123.809097, 110.0], [149.170502, 109.0], [171.515198, 105.0], [179.055801, 243.0], [341.112213, 144.0], [366.743408, 116.0], [383.121185, 166.0], [408.334412, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 258.0893 Da; putative annotation: N/A; putative formula: C15H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340758", "EXTRACTSCAN": "19219", "SCANS": "19219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m99-9521000000-cbf038a968de6158130a"}, "peaks": [[54.8778, 145.0], [56.7747, 147.0], [59.012501, 675.0], [64.065804, 176.0], [67.931602, 149.0], [71.012497, 588.0], [72.991898, 396.0], [75.007401, 342.0], [77.735397, 156.0], [85.027901, 937.0], [89.022903, 254.0], [91.805801, 174.0], [99.0075, 285.0], [103.002098, 226.0], [113.022797, 885.0], [123.0438, 247.0], [124.699402, 193.0], [151.0392, 999.0], [174.183105, 200.0], [207.101196, 350.0], [275.055511, 216.0], [275.092987, 718.0], [303.586304, 181.0], [383.131409, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308964 Pentasaccharides (Hex-Hex-Hex-Hex-Hex) (delta mass: 60.018 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:3942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340759", "EXTRACTSCAN": "19220", "SCANS": "19220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0000010390-75a7e34e900bb8c92e0a"}, "peaks": [[161.0466, 102.0], [161.057907, 36.0], [179.058197, 70.0], [263.076904, 13.0], [323.098389, 72.0], [341.108398, 59.0], [443.143005, 17.0], [503.161194, 85.0], [545.170471, 98.0], [587.179016, 121.0], [605.188721, 39.0], [647.19812, 15.0], [665.208984, 140.0], [707.219482, 256.0], [749.247375, 99.0], [755.219727, 44.0], [767.254395, 200.0], [777.249878, 162.0], [798.250183, 187.0], [798.767517, 113.0], [801.281616, 11.0], [827.267517, 999.0], [837.256775, 35.0], [837.276306, 145.0], [878.289673, 36.0], [878.32312, 36.0], [887.2771, 696.0], [887.357483, 66.0], [887.378113, 24.0], [887.400574, 161.0], [887.430481, 30.0], [887.456787, 72.0], [887.773926, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 53.9895 Da; putative annotation: N/A; putative formula: C6H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340760", "EXTRACTSCAN": "19221", "SCANS": "19221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yj-0900000000-8b679af54e7dba4b1bef"}, "peaks": [[90.037903, 22.0], [91.019699, 19.0], [91.054199, 23.0], [92.057503, 11.0], [93.038101, 19.0], [104.050903, 57.0], [105.023598, 36.0], [107.036201, 18.0], [107.050102, 21.0], [108.044998, 67.0], [116.050301, 34.0], [117.053497, 19.0], [118.028603, 862.0], [119.030701, 114.0], [119.050102, 103.0], [120.046097, 227.0], [121.0457, 16.0], [131.035797, 74.0], [131.051102, 27.0], [132.0448, 450.0], [133.028198, 13.0], [133.047897, 76.0], [134.025406, 68.0], [134.060196, 268.0], [135.064194, 46.0], [142.033005, 14.0], [144.044495, 135.0], [146.023804, 33.0], [146.574997, 29.0], [147.031494, 999.0], [147.059402, 15.0], [148.034302, 143.0], [158.023193, 29.0], [159.032104, 64.0], [160.039993, 598.0], [161.042892, 128.0], [162.054993, 468.0], [162.094193, 31.0], [163.057098, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 68.0265 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340761", "EXTRACTSCAN": "19222", "SCANS": "19222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9230000000-f18cb0410afe51ffbddb"}, "peaks": [[51.126701, 70.0], [57.033699, 115.0], [58.005001, 73.0], [59.012901, 606.0], [59.108501, 77.0], [61.7929, 70.0], [62.815201, 67.0], [69.033699, 282.0], [71.012802, 269.0], [72.992104, 116.0], [73.028397, 418.0], [75.007797, 279.0], [76.879799, 72.0], [80.964401, 90.0], [81.033699, 89.0], [83.012802, 212.0], [83.048897, 101.0], [85.028503, 311.0], [87.007797, 261.0], [87.0439, 158.0], [87.2994, 67.0], [89.0233, 206.0], [97.028801, 170.0], [99.007698, 118.0], [99.044197, 199.0], [101.023399, 263.0], [111.007599, 82.0], [111.044296, 100.0], [113.023903, 112.0], [113.060303, 122.0], [115.039101, 184.0], [129.055206, 102.0], [145.0504, 100.0], [176.071503, 89.0], [203.0914, 88.0], [217.097504, 91.0], [221.537704, 252.0], [235.109207, 270.0], [235.134598, 75.0], [243.087601, 106.0], [279.103394, 999.0], [279.139099, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 161.0396 Da; putative annotation: N/A; putative formula: C9H8NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC5_neg:scan:1580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340762", "EXTRACTSCAN": "19223", "SCANS": "19223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0910000000-bcc1844aee80fb99939b"}, "peaks": [[103.056099, 106.0], [108.021103, 73.0], [113.025703, 68.0], [116.049202, 65.0], [117.055801, 488.0], [119.035698, 140.0], [133.012802, 64.0], [147.0448, 321.0], [164.072006, 999.0], [206.080597, 136.0], [236.091705, 125.0], [282.0867, 82.0], [325.106995, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 120.0582 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_073:scan:1574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340763", "EXTRACTSCAN": "19224", "SCANS": "19224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-5900000000-c52fa3e106c74443d4b4"}, "peaks": [[57.033501, 553.0], [59.012901, 944.0], [69.0336, 220.0], [71.0131, 291.0], [71.050102, 203.0], [72.992104, 999.0], [73.028297, 473.0], [83.049202, 255.0], [85.028, 491.0], [87.007401, 755.0], [87.043701, 237.0], [95.0485, 490.0], [97.028, 376.0], [99.008202, 195.0], [99.0448, 253.0], [101.023804, 264.0], [107.049004, 244.0], [109.065201, 398.0], [111.043602, 478.0], [113.022797, 268.0], [115.039101, 228.0], [116.924797, 220.0], [121.064301, 493.0], [123.080902, 215.0], [125.022202, 209.0], [125.059799, 321.0], [127.039101, 222.0], [133.065002, 220.0], [135.043503, 216.0], [135.080597, 471.0], [137.060699, 367.0], [137.097397, 225.0], [139.038803, 180.0], [139.074493, 303.0], [145.102005, 204.0], [147.079895, 307.0], [149.060104, 307.0], [151.0383, 231.0], [151.074997, 306.0], [153.093094, 216.0], [163.075699, 461.0], [163.111603, 977.0], [165.055298, 247.0], [165.090698, 382.0], [167.068298, 173.0], [177.090393, 232.0], [179.105804, 305.0], [189.092194, 419.0], [191.070297, 333.0], [207.1026, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 71.0371 Da; putative annotation: BETA-ALANINE; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340764", "EXTRACTSCAN": "19225", "SCANS": "19225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9210000000-4571da74588a56ea3f5d"}, "peaks": [[59.012901, 160.0], [67.164803, 78.0], [71.012802, 281.0], [76.853104, 92.0], [81.492302, 91.0], [87.007698, 81.0], [88.039497, 795.0], [89.023399, 999.0], [101.023598, 81.0], [130.049698, 87.0], [142.049606, 132.0], [144.4095, 97.0], [146.997696, 81.0], [184.722702, 106.0], [196.360794, 86.0], [224.281998, 83.0], [250.021606, 96.0], [250.070404, 94.0], [250.149704, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 178.0633 Da; putative annotation: N/A; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_23_Top10_posneg:scan:822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340765", "EXTRACTSCAN": "19226", "SCANS": "19226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8900000000-8ceebd632741d4ad5e9e"}, "peaks": [[57.0341, 92.0], [59.013302, 90.0], [59.0135, 89.0], [71.012901, 154.0], [71.013199, 324.0], [71.013397, 506.0], [71.013702, 519.0], [71.014, 339.0], [71.014297, 165.0], [72.992302, 204.0], [72.992599, 348.0], [72.992897, 445.0], [72.993202, 339.0], [72.9935, 195.0], [85.028503, 141.0], [85.0289, 338.0], [85.029198, 552.0], [85.029602, 626.0], [85.029999, 436.0], [85.030403, 232.0], [93.033897, 92.0], [93.034401, 145.0], [93.034798, 149.0], [93.035202, 98.0], [95.013397, 112.0], [95.013901, 153.0], [95.014297, 125.0], [113.022903, 239.0], [113.023499, 559.0], [113.024101, 906.0], [113.024696, 999.0], [113.0252, 684.0], [113.025803, 360.0], [113.026398, 110.0], [121.028198, 158.0], [121.028801, 292.0], [121.029503, 412.0], [121.030098, 356.0], [121.030701, 217.0], [121.031303, 89.0], [133.014099, 90.0], [136.052795, 93.0], [136.053497, 88.0], [175.024704, 107.0], [175.025803, 94.0], [193.033203, 214.0], [193.034393, 360.0], [193.035706, 439.0], [193.037003, 324.0], [193.038193, 184.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 682.3582 Da; putative annotation: N/A; putative formula: C29H50N10O7S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340766", "EXTRACTSCAN": "19227", "SCANS": "19227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2911000000-3462fc30ee90bf36c2a7"}, "peaks": [[59.012299, 50.0], [71.012398, 177.0], [73.024399, 15.0], [73.028198, 189.0], [81.033203, 17.0], [83.012398, 81.0], [85.027802, 15.0], [87.007301, 15.0], [89.022903, 37.0], [95.012703, 20.0], [97.028198, 148.0], [99.0439, 12.0], [101.023102, 999.0], [103.038597, 64.0], [113.022797, 34.0], [115.038597, 66.0], [119.033501, 23.0], [125.022903, 24.0], [131.033707, 16.0], [143.033905, 179.0], [145.049606, 23.0], [161.044495, 883.0], [163.060196, 295.0], [164.816406, 11.0], [205.070694, 119.0], [247.082199, 336.0], [265.092712, 111.0], [269.535004, 11.0], [325.113586, 348.0], [475.304596, 12.0], [799.410828, 81.0], [819.95752, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 50.9726 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:5488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340767", "EXTRACTSCAN": "19228", "SCANS": "19228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9300000000-5284c4b87fff0a1950ee"}, "peaks": [[15.0979, 31.0], [22.5648, 31.0], [32.649502, 31.0], [35.272202, 31.0], [39.202, 31.0], [40.0186, 247.0], [41.998501, 999.0], [42.042099, 65.0], [42.0536, 77.0], [42.1203, 49.0], [42.210499, 34.0], [42.839699, 49.0], [43.017899, 31.0], [44.336498, 31.0], [44.455502, 31.0], [50.076199, 31.0], [50.734901, 28.0], [51.0065, 28.0], [51.830399, 28.0], [52.8619, 28.0], [53.144901, 31.0], [54.082298, 28.0], [54.478199, 28.0], [54.8908, 28.0], [62.177502, 31.0], [65.014297, 111.0], [66.300301, 31.0], [76.830299, 28.0], [77.249298, 28.0], [77.325699, 28.0], [77.627602, 28.0], [78.152, 28.0], [86.085701, 31.0], [86.870499, 56.0], [89.993202, 52.0], [92.019203, 225.0], [93.492897, 31.0], [99.926697, 173.0], [106.457001, 31.0], [110.860497, 31.0], [119.0252, 222.0], [119.278099, 46.0], [120.776199, 31.0], [130.050903, 31.0], [134.035797, 136.0], [136.945801, 31.0], [145.648697, 31.0], [147.065506, 37.0], [149.604507, 31.0], [160.013397, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 50.0669 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:9001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340768", "EXTRACTSCAN": "19229", "SCANS": "19229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ll0-9810100000-d688d7185febfd115570"}, "peaks": [[52.030998, 304.0], [59.0131, 999.0], [61.0756, 305.0], [61.453899, 305.0], [61.842602, 270.0], [63.233398, 309.0], [63.880299, 271.0], [67.060303, 265.0], [68.358101, 272.0], [71.013298, 563.0], [73.028801, 390.0], [75.339897, 306.0], [82.192497, 352.0], [85.029099, 332.0], [101.0243, 877.0], [113.0242, 494.0], [113.279297, 313.0], [118.190399, 328.0], [120.023804, 392.0], [125.024498, 421.0], [130.978394, 414.0], [136.5746, 284.0], [160.216095, 311.0], [169.014206, 658.0], [171.341705, 299.0], [181.086899, 394.0], [201.023804, 344.0], [205.7509, 353.0], [416.130493, 404.0], [499.057098, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 271.9823 Da; putative annotation: N/A; putative formula: C11H12S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_05:scan:5674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340769", "EXTRACTSCAN": "19230", "SCANS": "19230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8907000000-50a479a27196ef7cc44b"}, "peaks": [[57.033001, 64.0], [58.329601, 15.0], [59.012299, 101.0], [71.012199, 71.0], [72.991402, 103.0], [73.028, 12.0], [85.0224, 24.0], [85.027901, 454.0], [89.022903, 55.0], [96.241302, 15.0], [96.958504, 248.0], [101.022697, 27.0], [103.002098, 21.0], [107.405602, 13.0], [111.008003, 17.0], [113.022797, 100.0], [129.0177, 492.0], [131.032806, 23.0], [133.012695, 24.0], [152.612198, 14.0], [173.007904, 29.0], [182.270401, 13.0], [191.0186, 19.0], [193.033997, 458.0], [202.210999, 15.0], [202.229401, 21.0], [277.768799, 14.0], [367.050598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 734.2498 Da; putative annotation: N/A; putative formula: C43H38N6O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340770", "EXTRACTSCAN": "19231", "SCANS": "19231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-5920000100-11274a3e107773bd7697"}, "peaks": [[71.012703, 701.0], [85.028198, 467.0], [89.0233, 939.0], [101.023697, 467.0], [113.023399, 999.0], [128.034103, 687.0], [131.033401, 448.0], [140.349106, 240.0], [152.057495, 247.0], [158.756195, 231.0], [160.067001, 247.0], [169.605804, 216.0], [221.247894, 273.0], [221.2677, 318.0], [235.742798, 253.0], [245.065506, 314.0], [423.151001, 318.0], [595.189819, 255.0], [705.244812, 445.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 406.1275 Da; putative annotation: N/A; putative formula: C20H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340771", "EXTRACTSCAN": "19232", "SCANS": "19232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-6910000000-3a82297a65015414fa02"}, "peaks": [[55.018101, 309.0], [59.012901, 823.0], [71.012901, 479.0], [72.992104, 912.0], [73.028503, 999.0], [75.007698, 966.0], [83.013, 524.0], [83.049004, 270.0], [85.028603, 599.0], [87.007896, 593.0], [95.0495, 493.0], [97.028397, 273.0], [99.007698, 532.0], [99.043999, 461.0], [101.0233, 622.0], [107.049202, 425.0], [109.028503, 341.0], [111.007698, 404.0], [111.044098, 581.0], [111.155502, 215.0], [113.023003, 518.0], [115.0392, 374.0], [115.919899, 402.0], [116.927498, 894.0], [117.019699, 226.0], [123.044197, 379.0], [125.872398, 445.0], [127.038803, 637.0], [135.044296, 386.0], [135.079605, 214.0], [137.023895, 352.0], [137.059601, 370.0], [139.039703, 400.0], [145.049805, 275.0], [149.060104, 374.0], [153.054703, 298.0], [160.841202, 912.0], [162.838593, 416.0], [165.055099, 406.0], [175.074707, 347.0], [179.070099, 267.0], [220.732697, 585.0], [220.759796, 846.0], [284.533997, 246.0], [292.599091, 233.0], [303.139801, 291.0], [343.108307, 297.0], [467.126312, 235.0], [514.775513, 246.0], [569.198303, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 80.026 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340772", "EXTRACTSCAN": "19233", "SCANS": "19233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-1950000000-da86ed80e883a7b18c19"}, "peaks": [[51.397301, 50.0], [56.052799, 59.0], [59.0135, 123.0], [71.0504, 128.0], [87.044899, 96.0], [92.065102, 72.0], [101.024399, 313.0], [107.086502, 183.0], [115.054901, 56.0], [116.515404, 62.0], [123.080498, 74.0], [125.097099, 88.0], [149.044006, 142.0], [150.056, 92.0], [151.040405, 513.0], [151.059402, 999.0], [151.076096, 168.0], [169.086807, 622.0], [184.400696, 58.0], [187.097107, 302.0], [213.077805, 91.0], [230.996002, 342.0], [231.016602, 711.0], [231.087006, 876.0], [231.123093, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 243.9968 Da; putative annotation: N/A; putative formula: C10H13O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340773", "EXTRACTSCAN": "19234", "SCANS": "19234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbc-9800000000-ce4cd0c4a49a881e6037"}, "peaks": [[55.079498, 63.0], [59.013901, 505.0], [71.014, 999.0], [72.992996, 94.0], [76.9701, 103.0], [85.029602, 417.0], [89.024498, 108.0], [94.980598, 194.0], [95.013603, 159.0], [101.024696, 116.0], [112.001198, 75.0], [113.024399, 631.0], [129.242401, 65.0], [141.016693, 307.0], [143.035706, 132.0], [153.016907, 757.0], [161.045395, 285.0], [176.977798, 222.0], [216.304199, 109.0], [281.508392, 66.0], [304.801697, 109.0], [304.835602, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl-4-fluoroindole-2-carboxylate (delta mass: 175.9853 Da; putative annotation: N/A; putative formula: C7N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340774", "EXTRACTSCAN": "19235", "SCANS": "19235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-1931000000-26b72a3cc1a8903d62a5"}, "peaks": [[71.014, 66.0], [71.461304, 15.0], [76.949402, 12.0], [80.053802, 12.0], [92.025703, 80.0], [107.036499, 184.0], [115.003899, 146.0], [119.036301, 20.0], [127.770401, 13.0], [133.039703, 32.0], [134.035294, 21.0], [134.047394, 999.0], [162.078995, 73.0], [206.052597, 432.0], [206.069504, 13.0], [250.027206, 57.0], [266.052307, 53.0], [277.822205, 14.0], [372.254395, 14.0], [382.048004, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 342.085 Da; putative annotation: N/A; putative formula: C17H14N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_66159_neg:scan:1592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340775", "EXTRACTSCAN": "19236", "SCANS": "19236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0901000000-baaa7743122add53d0d3"}, "peaks": [[71.0131, 85.0], [81.034302, 45.0], [90.272697, 43.0], [91.919197, 66.0], [108.021896, 59.0], [109.029503, 55.0], [115.9188, 41.0], [119.050598, 76.0], [121.029404, 95.0], [121.833199, 42.0], [123.009003, 168.0], [124.7854, 48.0], [137.024796, 204.0], [137.060699, 999.0], [137.824997, 51.0], [139.039505, 59.0], [153.055603, 57.0], [167.034393, 79.0], [181.013794, 53.0], [182.021805, 79.0], [197.045898, 247.0], [341.087402, 298.0], [435.011414, 53.0], [464.742889, 48.0], [479.156403, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 290.1369 Da; putative annotation: N/A; putative formula: C16H23N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340776", "EXTRACTSCAN": "19237", "SCANS": "19237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9510000000-1e26b5fedbb55ecca16e"}, "peaks": [[52.800999, 118.0], [59.012901, 539.0], [71.012901, 428.0], [73.028503, 185.0], [75.007797, 999.0], [83.012802, 125.0], [85.028503, 867.0], [87.007401, 236.0], [89.023499, 328.0], [94.145401, 125.0], [96.959198, 277.0], [99.007599, 315.0], [99.044197, 138.0], [101.0233, 403.0], [113.0233, 405.0], [116.927597, 149.0], [120.782799, 113.0], [121.801102, 114.0], [127.039398, 247.0], [129.0186, 496.0], [129.054306, 314.0], [129.577301, 130.0], [156.678101, 139.0], [165.039505, 216.0], [225.643005, 295.0], [263.115295, 191.0], [289.130096, 246.0], [425.167114, 394.0], [515.193481, 389.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole (delta mass: 505.9033 Da; putative annotation: N/A; putative formula: C16H10O11S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095746:DNS_G2_neg:scan:14674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340777", "EXTRACTSCAN": "19238", "SCANS": "19238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-aead2e748e20c05a51ce"}, "peaks": [[108.022003, 13.0], [133.0672, 12.0], [181.644104, 32.0], [211.078506, 46.0], [212.085999, 66.0], [227.070602, 30.0], [227.082596, 44.0], [227.109695, 999.0], [266.991089, 14.0], [268.987701, 30.0], [301.146912, 47.0], [357.173492, 28.0], [585.289978, 37.0], [733.034485, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of salviaflaside (delta mass: 146.0362 Da; putative annotation: N/A; putative formula: C3H7N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340778", "EXTRACTSCAN": "19239", "SCANS": "19239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tj-0900000000-4b1e634965fe2fcf4e1d"}, "peaks": [[59.012501, 21.0], [71.012497, 24.0], [72.991699, 128.0], [85.028099, 14.0], [89.022903, 15.0], [96.958702, 64.0], [101.023201, 24.0], [109.028297, 18.0], [113.023499, 11.0], [117.033302, 24.0], [119.049103, 47.0], [123.043999, 37.0], [133.028107, 55.0], [134.036407, 23.0], [135.0439, 946.0], [136.046906, 26.0], [137.023193, 29.0], [145.028305, 265.0], [151.038803, 17.0], [161.0233, 969.0], [162.026901, 24.0], [163.038696, 58.0], [175.038803, 22.0], [179.033997, 999.0], [180.037506, 23.0], [193.049896, 12.0], [197.044601, 290.0], [197.063095, 11.0], [239.055695, 11.0], [307.081299, 58.0], [323.079193, 22.0], [329.138397, 27.0], [521.12677, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 38.0184 Da; putative annotation: N/A; putative formula: C3H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_2_T10_NEG:scan:4388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340779", "EXTRACTSCAN": "19240", "SCANS": "19240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6900000000-b83de750ac5ac584fd45"}, "peaks": [[55.017899, 192.0], [55.0182, 229.0], [55.0186, 190.0], [57.033501, 182.0], [57.033901, 240.0], [57.034302, 229.0], [59.012402, 198.0], [59.012798, 373.0], [59.013302, 478.0], [59.013699, 434.0], [59.014099, 279.0], [70.100601, 187.0], [70.101097, 169.0], [71.012802, 249.0], [71.013397, 333.0], [71.013901, 311.0], [71.014503, 202.0], [71.803703, 179.0], [73.910698, 168.0], [85.028397, 343.0], [85.029099, 490.0], [85.0298, 488.0], [85.030602, 339.0], [111.006897, 304.0], [111.008003, 447.0], [111.009102, 480.0], [111.010201, 377.0], [111.011299, 209.0], [113.022697, 311.0], [113.023903, 447.0], [113.025002, 466.0], [113.026199, 358.0], [113.027298, 199.0], [123.0448, 229.0], [123.046097, 240.0], [123.047302, 178.0], [125.0215, 286.0], [125.022797, 721.0], [125.0242, 999.0], [125.025497, 887.0], [125.026802, 543.0], [125.028099, 206.0], [167.031906, 298.0], [167.033905, 460.0], [167.035995, 489.0], [167.037994, 367.0], [167.0401, 194.0], [269.568787, 196.0], [269.572998, 257.0], [269.577209, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 172.0137 Da; putative annotation: N/A; putative formula: C6N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1703_Ld1s_liver_P79_20200815030253:scan:106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340780", "EXTRACTSCAN": "19241", "SCANS": "19241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-9030000000-938cc130bdc897a1ef28"}, "peaks": [[59.593899, 17.0], [70.226196, 45.0], [70.229599, 24.0], [75.650902, 17.0], [78.954803, 660.0], [78.958504, 13.0], [96.536499, 29.0], [96.962303, 44.0], [96.968697, 999.0], [99.0019, 19.0], [133.013596, 34.0], [138.978897, 54.0], [199.0, 23.0], [201.101105, 20.0], [259.0224, 666.0], [394.212097, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 390.0996 Da; putative annotation: N/A; putative formula: C27H19O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1055.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B4:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340781", "EXTRACTSCAN": "19242", "SCANS": "19242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-7911020200-d0ed0f4ce03692f378e7"}, "peaks": [[59.014198, 87.0], [59.180801, 69.0], [71.014198, 180.0], [73.0298, 288.0], [73.940002, 66.0], [83.014297, 81.0], [85.029999, 120.0], [87.009201, 207.0], [89.024902, 224.0], [96.960503, 999.0], [97.0299, 207.0], [101.024597, 494.0], [113.025002, 443.0], [119.035599, 164.0], [125.025597, 107.0], [131.036407, 110.0], [143.036102, 207.0], [161.046494, 877.0], [173.045807, 82.0], [175.025696, 206.0], [179.057404, 275.0], [221.0681, 210.0], [263.077789, 123.0], [264.382385, 61.0], [323.099915, 162.0], [341.1091, 172.0], [365.109711, 71.0], [383.121704, 217.0], [425.128601, 89.0], [485.150085, 97.0], [503.164795, 90.0], [545.17511, 261.0], [561.214111, 68.0], [587.182617, 317.0], [647.206177, 273.0], [707.224304, 498.0], [749.239014, 358.0], [869.264771, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 113.9899 Da; putative annotation: N/A; putative formula: C3H4N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093317:20181012_AK_JS_503627_Wildermuth_final_QE139_C18-LIPID_USDAY47551_NEG_MS2_NA_Col0-clean_4_IR02_062:scan:761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340782", "EXTRACTSCAN": "19243", "SCANS": "19243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0532-4249600000-91ed00010e934d1fc03b"}, "peaks": [[53.2896, 39.0], [60.583599, 47.0], [62.997002, 49.0], [68.9953, 79.0], [79.693398, 41.0], [92.050903, 80.0], [92.055901, 77.0], [99.008904, 309.0], [108.444504, 47.0], [112.985603, 220.0], [149.060898, 80.0], [204.270996, 44.0], [207.138901, 179.0], [209.154495, 282.0], [233.079697, 133.0], [235.169205, 83.0], [278.283813, 53.0], [303.158997, 55.0], [309.1698, 155.0], [313.142792, 66.0], [331.152893, 999.0], [377.155792, 119.0], [407.206787, 89.0], [445.144012, 550.0], [445.187592, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 208.0579 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:5279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340783", "EXTRACTSCAN": "19244", "SCANS": "19244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9470000000-c84876fd0fa6bc69794c"}, "peaks": [[58.005402, 57.0], [59.013199, 250.0], [64.802696, 25.0], [68.139503, 30.0], [71.013397, 650.0], [72.9925, 68.0], [74.336998, 30.0], [75.008301, 92.0], [87.008301, 75.0], [89.0242, 472.0], [101.024498, 69.0], [109.028801, 31.0], [113.024002, 70.0], [115.040298, 92.0], [117.037903, 31.0], [119.034798, 39.0], [135.009003, 44.0], [135.045303, 86.0], [152.820404, 28.0], [153.019302, 51.0], [176.297897, 32.0], [183.0121, 321.0], [197.026703, 37.0], [200.853699, 32.0], [297.082794, 999.0], [297.1185, 59.0], [297.152893, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 410.2191 Da; putative annotation: N/A; putative formula: C18H31N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_3_NEG_C18:scan:7668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340784", "EXTRACTSCAN": "19245", "SCANS": "19245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9500502000-338660fe41dcbeea7042"}, "peaks": [[55.0187, 25.0], [57.034302, 70.0], [59.013599, 184.0], [61.029202, 42.0], [67.026802, 15.0], [71.013496, 216.0], [72.992798, 122.0], [73.029198, 22.0], [75.008499, 377.0], [83.013702, 26.0], [85.029198, 356.0], [87.008499, 57.0], [89.024399, 11.0], [95.013702, 64.0], [99.008499, 100.0], [101.017998, 10.0], [101.0242, 156.0], [103.003502, 26.0], [105.055397, 44.0], [111.008301, 15.0], [112.016296, 17.0], [113.0242, 402.0], [115.003403, 48.0], [117.019096, 40.0], [129.019302, 44.0], [157.014206, 38.0], [175.024704, 112.0], [383.19339, 25.0], [427.219788, 999.0], [469.230408, 98.0], [541.251526, 102.0], [545.247986, 36.0], [559.263611, 17.0], [585.241516, 23.0], [603.25293, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 96.0213 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:3075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340785", "EXTRACTSCAN": "19246", "SCANS": "19246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3902000000-9e46eaf3448204c033d6"}, "peaks": [[68.707497, 154.0], [71.013298, 335.0], [85.028603, 172.0], [89.023804, 375.0], [95.858299, 155.0], [99.008102, 222.0], [101.023903, 383.0], [106.809898, 148.0], [113.023697, 632.0], [128.067596, 163.0], [134.131607, 139.0], [161.045395, 406.0], [162.156601, 150.0], [173.532898, 999.0], [173.551804, 884.0], [196.024597, 150.0], [323.097412, 972.0], [344.50119, 154.0], [437.128296, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 397.2104 Da; putative annotation: N/A; putative formula: C23H32N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B2:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340786", "EXTRACTSCAN": "19247", "SCANS": "19247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9711000000-591afc82c2b86f7cd239"}, "peaks": [[51.784302, 111.0], [59.013199, 360.0], [61.254002, 145.0], [71.013496, 393.0], [73.0289, 216.0], [85.028801, 142.0], [89.0243, 999.0], [99.008904, 215.0], [101.0243, 490.0], [112.103104, 151.0], [113.024498, 180.0], [121.523003, 154.0], [129.430405, 151.0], [131.0354, 226.0], [148.802902, 135.0], [149.045807, 400.0], [161.046204, 186.0], [266.786194, 166.0], [292.51001, 139.0], [371.207703, 335.0], [457.736511, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Succinic semialdehyde (delta mass: 2.0159 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "103.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S2_W1:scan:1939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340787", "EXTRACTSCAN": "19248", "SCANS": "19248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-91a50654e6f0763be9ed"}, "peaks": [[55.017399, 326.0], [57.034302, 999.0], [59.0144, 410.0], [73.029701, 54.0], [85.0299, 58.0], [101.024597, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 9.4595 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:2044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340788", "EXTRACTSCAN": "19249", "SCANS": "19249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-6900000000-a9de54ecad3b8f10532b"}, "peaks": [[59.013199, 211.0], [71.013901, 127.0], [72.011703, 49.0], [72.992996, 107.0], [75.007896, 673.0], [78.958603, 455.0], [79.956001, 174.0], [85.029602, 140.0], [87.0084, 132.0], [88.037697, 67.0], [89.0233, 76.0], [92.632896, 44.0], [92.927498, 885.0], [94.923798, 596.0], [96.924004, 126.0], [96.969398, 286.0], [99.005699, 98.0], [102.957001, 300.0], [104.0327, 83.0], [104.952797, 97.0], [110.8992, 102.0], [112.984901, 110.0], [113.037598, 46.0], [114.018402, 96.0], [115.001099, 95.0], [116.970497, 44.0], [118.052002, 61.0], [118.940804, 99.0], [118.9748, 54.0], [119.033699, 179.0], [120.972099, 57.0], [124.007004, 999.0], [124.990501, 114.0], [125.010696, 43.0], [126.002701, 58.0], [128.998199, 117.0], [129.018204, 682.0], [131.042694, 155.0], [132.028, 114.0], [134.953796, 82.0], [135.0298, 859.0], [136.032196, 46.0], [141.019394, 46.0], [142.004807, 56.0], [147.029297, 151.0], [159.029404, 130.0], [161.044693, 96.0], [162.963303, 71.0], [165.039795, 823.0], [166.046097, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 546.9646 Da; putative annotation: N/A; putative formula: C21H13N3O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:4169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340789", "EXTRACTSCAN": "19250", "SCANS": "19250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-6911020000-9b0d537611357bb270b1"}, "peaks": [[71.012497, 554.0], [72.991699, 382.0], [73.028, 72.0], [75.007401, 553.0], [85.028099, 888.0], [87.007401, 268.0], [89.023003, 184.0], [92.9944, 91.0], [95.012497, 147.0], [96.958702, 225.0], [99.007401, 248.0], [99.9245, 221.0], [103.002197, 97.0], [108.989403, 81.0], [111.0187, 825.0], [113.023102, 999.0], [115.002602, 102.0], [115.919403, 164.0], [116.9272, 560.0], [117.018204, 97.0], [133.013107, 188.0], [134.036102, 173.0], [135.044205, 86.0], [154.994797, 283.0], [155.008896, 171.0], [160.0392, 68.0], [162.018707, 182.0], [175.024399, 237.0], [179.034103, 90.0], [181.035599, 188.0], [183.102203, 101.0], [193.0345, 149.0], [193.050003, 222.0], [228.989304, 77.0], [241.976105, 319.0], [242.9841, 76.0], [274.881897, 104.0], [290.987213, 76.0], [302.983398, 91.0], [333.206696, 140.0], [352.987213, 70.0], [358.054596, 234.0], [374.031403, 142.0], [391.064911, 76.0], [481.244385, 67.0], [525.123413, 86.0], [525.270874, 146.0], [539.249878, 707.0], [540.25293, 207.0], [573.237976, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 288.098 Da; putative annotation: N/A; putative formula: C16H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340790", "EXTRACTSCAN": "19251", "SCANS": "19251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8925100000-45da2dffc7f157586a19"}, "peaks": [[57.0331, 152.0], [59.012402, 279.0], [71.012398, 352.0], [72.991699, 116.0], [74.195602, 85.0], [75.007202, 185.0], [85.028, 306.0], [86.605904, 78.0], [87.0075, 115.0], [89.0224, 97.0], [99.007599, 107.0], [103.002296, 121.0], [112.847198, 90.0], [113.023102, 391.0], [113.584, 89.0], [115.531403, 84.0], [124.045197, 82.0], [125.863998, 73.0], [149.798492, 97.0], [163.036407, 122.0], [165.0522, 596.0], [191.068604, 139.0], [203.068298, 111.0], [209.041306, 108.0], [261.111298, 302.0], [305.1008, 999.0], [309.248993, 122.0], [318.455597, 96.0], [481.133087, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 314.0633 Da; putative annotation: N/A; putative formula: C13H14O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:8708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340791", "EXTRACTSCAN": "19252", "SCANS": "19252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-2914000000-9275c2f7039bf701f05e"}, "peaks": [[50.631699, 53.0], [57.6586, 54.0], [63.497299, 52.0], [70.485298, 51.0], [72.738998, 55.0], [83.049599, 100.0], [83.571297, 57.0], [88.674599, 61.0], [89.468498, 57.0], [91.913399, 126.0], [95.971298, 59.0], [97.576401, 64.0], [105.697502, 60.0], [109.029198, 81.0], [109.108398, 58.0], [112.985397, 183.0], [120.829002, 60.0], [121.029602, 164.0], [123.008499, 80.0], [125.0243, 205.0], [151.003693, 69.0], [165.055695, 245.0], [169.013901, 999.0], [179.034897, 62.0], [179.071198, 370.0], [189.055206, 73.0], [189.092102, 137.0], [193.915405, 93.0], [205.0867, 74.0], [220.222305, 65.0], [230.366699, 63.0], [231.028702, 79.0], [244.142899, 66.0], [271.046204, 88.0], [275.019501, 136.0], [277.471008, 77.0], [300.999298, 128.0], [311.128906, 319.0], [311.537903, 70.0], [313.056488, 369.0], [314.059906, 130.0], [316.465088, 67.0], [333.111786, 175.0], [334.113403, 85.0], [336.167206, 61.0], [396.260406, 66.0], [400.565491, 62.0], [425.799011, 63.0], [441.126099, 69.0], [604.603271, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 484.3032 Da; putative annotation: N/A; putative formula: C26H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:12134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340792", "EXTRACTSCAN": "19253", "SCANS": "19253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9600100000-ea63abcb66aec3e12912"}, "peaks": [[50.483898, 88.0], [51.805401, 89.0], [52.035801, 93.0], [52.545399, 81.0], [53.145599, 87.0], [56.459202, 90.0], [59.013199, 630.0], [70.071503, 108.0], [71.013298, 999.0], [72.016502, 135.0], [72.0877, 89.0], [73.029099, 157.0], [75.743698, 110.0], [83.013496, 137.0], [85.028999, 503.0], [86.149002, 109.0], [87.008499, 115.0], [89.024101, 649.0], [91.913101, 271.0], [99.008598, 141.0], [100.804703, 103.0], [101.0242, 899.0], [112.985603, 540.0], [113.024498, 328.0], [124.182899, 121.0], [124.877197, 96.0], [125.024696, 145.0], [131.034805, 160.0], [135.091599, 107.0], [151.570908, 112.0], [159.0298, 130.0], [161.045303, 229.0], [169.013901, 137.0], [174.955994, 340.0], [193.286606, 109.0], [485.309814, 525.0], [486.309998, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 258.0729 Da; putative annotation: N/A; putative formula: C5H15N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_3:scan:4083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340793", "EXTRACTSCAN": "19254", "SCANS": "19254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jdj-5900200000-92e241df768282e4d85b"}, "peaks": [[55.017899, 24.0], [59.012699, 81.0], [61.156601, 10.0], [68.9944, 53.0], [69.033401, 14.0], [71.008301, 17.0], [71.012703, 374.0], [73.024101, 17.0], [73.028397, 197.0], [83.012703, 100.0], [85.028297, 131.0], [85.480301, 11.0], [87.007698, 23.0], [89.0233, 155.0], [95.012604, 25.0], [97.028297, 131.0], [98.987198, 11.0], [99.007599, 734.0], [100.010902, 17.0], [101.023201, 805.0], [101.040199, 14.0], [102.027, 12.0], [111.007599, 15.0], [112.984398, 229.0], [113.0233, 295.0], [115.039101, 20.0], [124.015404, 28.0], [124.9907, 16.0], [125.023201, 999.0], [125.046402, 15.0], [126.026703, 38.0], [131.0336, 84.0], [143.0336, 91.0], [159.029099, 61.0], [161.044403, 555.0], [161.060104, 15.0], [167.032501, 11.0], [179.033401, 27.0], [191.054993, 144.0], [203.055496, 111.0], [205.034897, 22.0], [219.2854, 17.0], [255.068298, 11.0], [266.9841, 14.0], [275.009186, 12.0], [287.078094, 52.0], [293.087006, 95.0], [308.763306, 10.0], [419.118591, 841.0], [419.170807, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:4452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340794", "EXTRACTSCAN": "19255", "SCANS": "19255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3904320000-d65ed2513fbcd860d647"}, "peaks": [[71.013603, 283.0], [73.850899, 308.0], [83.543297, 333.0], [85.029404, 425.0], [108.920502, 350.0], [113.024597, 999.0], [161.045395, 887.0], [166.054306, 398.0], [166.322296, 318.0], [179.056396, 372.0], [210.178802, 337.0], [340.485107, 415.0], [341.109406, 686.0], [351.185211, 385.0], [419.249115, 451.0], [423.289215, 385.0], [475.319214, 362.0], [503.162415, 463.0], [533.469971, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 352.0974 Da; putative annotation: N/A; putative formula: C19H17N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1017.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340795", "EXTRACTSCAN": "19256", "SCANS": "19256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0odu-9401000000-ed0711908bb286522f8b"}, "peaks": [[53.0798, 264.0], [56.676201, 267.0], [59.012402, 760.0], [63.586102, 229.0], [71.012497, 683.0], [72.321404, 277.0], [72.561699, 287.0], [73.027802, 331.0], [74.897301, 348.0], [89.023201, 794.0], [91.862, 735.0], [93.053802, 328.0], [97.028099, 380.0], [101.023102, 999.0], [112.984398, 395.0], [113.023399, 636.0], [119.034302, 395.0], [119.049301, 355.0], [166.074402, 282.0], [204.929794, 339.0], [359.937408, 371.0], [369.096588, 634.0], [583.186218, 351.0], [759.145996, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinoline-2,8-diol (delta mass: 86.0365 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340796", "EXTRACTSCAN": "19257", "SCANS": "19257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-57f19f6d89e113d57d67"}, "peaks": [[85.027901, 135.0], [116.070198, 18.0], [131.036102, 19.0], [132.044098, 202.0], [160.0392, 999.0], [162.054504, 21.0], [169.0522, 79.0], [174.055099, 25.0], [182.060104, 66.0], [184.075699, 86.0], [200.070908, 59.0], [202.086502, 181.0], [218.081802, 20.0], [228.065903, 45.0], [246.076797, 132.0], [246.141907, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 88.0053 Da; putative annotation: N/A; putative formula: C5N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_028:scan:1562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340797", "EXTRACTSCAN": "19258", "SCANS": "19258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-9300000000-2f477c8dea68945afdec"}, "peaks": [[52.9062, 251.0], [54.345501, 243.0], [57.033699, 626.0], [59.012798, 999.0], [69.033997, 304.0], [71.013, 505.0], [72.9916, 760.0], [73.028702, 457.0], [75.008003, 450.0], [83.0495, 288.0], [85.028702, 520.0], [87.007301, 834.0], [97.027901, 401.0], [99.0075, 416.0], [99.044197, 331.0], [110.060097, 267.0], [111.0439, 314.0], [116.928101, 595.0], [129.0168, 379.0], [132.7892, 319.0], [147.080597, 345.0], [149.096893, 357.0], [189.090103, 319.0], [217.122192, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 986.509 Da; putative annotation: N/A; putative formula: C55H70N8O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1165.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340798", "EXTRACTSCAN": "19259", "SCANS": "19259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4910000002-c379b73e293b98f358f5"}, "peaks": [[83.012901, 51.0], [85.028503, 314.0], [85.172203, 47.0], [89.023399, 879.0], [95.012901, 192.0], [97.028503, 80.0], [99.007599, 73.0], [101.023399, 756.0], [111.008598, 51.0], [113.0233, 999.0], [119.034203, 156.0], [122.746696, 50.0], [125.023598, 86.0], [131.034103, 121.0], [142.026093, 66.0], [143.034698, 357.0], [149.044495, 117.0], [161.044998, 933.0], [161.716797, 54.0], [179.055496, 125.0], [201.682495, 51.0], [217.817993, 99.0], [217.843506, 478.0], [303.14621, 145.0], [580.67572, 61.0], [753.445374, 104.0], [795.456604, 220.0], [807.441223, 78.0], [915.503906, 268.0], [957.50531, 900.0], [1059.538086, 140.0], [1119.562256, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool3_20230523054253:scan:2453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340799", "EXTRACTSCAN": "19260", "SCANS": "19260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3930000000-91e7767e4cf44c23c5a1"}, "peaks": [[59.012901, 387.0], [64.491402, 24.0], [70.527298, 30.0], [92.876297, 28.0], [97.895897, 26.0], [116.049698, 150.0], [142.065308, 82.0], [144.081207, 46.0], [175.920502, 26.0], [188.071106, 999.0], [190.044296, 30.0], [210.053299, 387.0], [224.982193, 31.0], [225.003693, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 72.0573 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-5-438-4-S_IR02_rerun_234:scan:4689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340800", "EXTRACTSCAN": "19261", "SCANS": "19261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3139000000-4068e6abe3ff2f86385e"}, "peaks": [[51.430698, 14.0], [67.294601, 14.0], [71.012299, 26.0], [75.007301, 333.0], [87.627197, 15.0], [89.022903, 36.0], [101.023003, 38.0], [103.809097, 17.0], [115.074799, 17.0], [129.427704, 18.0], [131.592102, 19.0], [161.024704, 17.0], [188.2686, 21.0], [214.672897, 17.0], [237.061401, 369.0], [273.65271, 17.0], [309.067688, 85.0], [309.119293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 489.243 Da; putative annotation: N/A; putative formula: C30H36NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_12:scan:39563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340801", "EXTRACTSCAN": "19262", "SCANS": "19262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0100009000-63b80fc514673b790543"}, "peaks": [[150.055603, 742.0], [377.241089, 622.0], [565.293701, 640.0], [611.2453, 610.0], [611.25708, 413.0], [611.272827, 754.0], [611.304199, 987.0], [612.121521, 203.0], [612.294495, 999.0], [612.306274, 652.0], [613.218689, 401.0], [657.308899, 371.0], [657.467773, 760.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinaldic acid (delta mass: 272.9726 Da; putative annotation: N/A; putative formula: C4H7N3O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std1_7_21:scan:246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340802", "EXTRACTSCAN": "19263", "SCANS": "19263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0912200000-3fd4e493945cf06cdb8d"}, "peaks": [[97.167099, 29.0], [101.1287, 29.0], [103.771797, 31.0], [104.756401, 31.0], [112.151604, 26.0], [125.0868, 29.0], [128.050903, 732.0], [130.055695, 31.0], [171.872101, 30.0], [172.040695, 999.0], [227.975601, 372.0], [238.547302, 29.0], [311.954193, 31.0], [355.019012, 172.0], [375.218597, 33.0], [399.008606, 199.0], [401.023285, 459.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 55.9897 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "145.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:3119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340803", "EXTRACTSCAN": "19264", "SCANS": "19264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9100000000-16ed310b0fabb127b47f"}, "peaks": [[52.101601, 33.0], [54.237202, 29.0], [55.018101, 86.0], [56.6516, 30.0], [58.005299, 142.0], [58.208599, 32.0], [59.013199, 999.0], [61.888302, 30.0], [62.814098, 30.0], [64.6987, 33.0], [71.013298, 961.0], [71.050102, 37.0], [72.992699, 291.0], [73.028999, 55.0], [83.013496, 144.0], [83.049797, 108.0], [84.992599, 35.0], [87.008499, 984.0], [89.0242, 396.0], [99.008598, 127.0], [101.060898, 88.0], [107.617798, 41.0], [115.003502, 384.0], [115.039803, 52.0], [126.399597, 33.0], [127.003998, 47.0], [145.014297, 193.0], [145.050797, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 82.042 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340804", "EXTRACTSCAN": "19265", "SCANS": "19265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-8090000000-c987eff3bd05fcf7fd80"}, "peaks": [[57.0341, 245.0], [57.0345, 293.0], [57.034901, 214.0], [59.012699, 322.0], [59.0131, 643.0], [59.013599, 985.0], [59.014, 999.0], [59.0144, 649.0], [59.014801, 315.0], [71.013603, 203.0], [73.028099, 203.0], [73.028702, 355.0], [73.029297, 472.0], [73.0299, 377.0], [73.030502, 221.0], [85.029099, 203.0], [87.006798, 208.0], [87.007599, 404.0], [87.008301, 603.0], [87.009102, 570.0], [87.009903, 358.0], [89.024101, 219.0], [99.0448, 227.0], [159.065506, 265.0], [159.067398, 250.0], [201.110199, 310.0], [201.1129, 425.0], [201.115601, 356.0], [201.118301, 212.0], [215.087204, 325.0], [215.090195, 517.0], [215.093201, 545.0], [215.096207, 361.0], [260.116608, 306.0], [260.120514, 454.0], [260.124512, 417.0], [260.12851, 255.0], [261.094086, 342.0], [261.098114, 428.0], [261.102112, 320.0], [261.126099, 385.0], [261.130096, 634.0], [261.134186, 757.0], [261.138214, 560.0], [261.142212, 315.0], [261.162201, 270.0], [261.166199, 489.0], [261.170197, 628.0], [261.174194, 494.0], [261.178192, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 518.3254 Da; putative annotation: N/A; putative formula: C31H50O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340805", "EXTRACTSCAN": "19266", "SCANS": "19266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007d-9510020000-9a058d74fd4be606a937"}, "peaks": [[57.0336, 313.0], [59.012901, 269.0], [68.994499, 149.0], [69.0336, 191.0], [71.012802, 349.0], [72.991997, 385.0], [73.028603, 369.0], [75.007599, 154.0], [83.049202, 144.0], [85.028397, 622.0], [87.007797, 462.0], [87.044197, 362.0], [89.0233, 138.0], [95.012802, 184.0], [97.028503, 192.0], [97.065002, 119.0], [99.007797, 848.0], [99.044296, 396.0], [101.023399, 100.0], [109.028503, 85.0], [111.080299, 119.0], [112.984703, 242.0], [113.023499, 610.0], [119.0495, 100.0], [121.064697, 108.0], [123.008499, 113.0], [123.043999, 89.0], [123.080803, 96.0], [125.024101, 106.0], [125.058998, 91.0], [135.044495, 96.0], [137.060104, 95.0], [137.096298, 123.0], [141.018204, 999.0], [159.029495, 253.0], [217.810394, 271.0], [217.837006, 259.0], [232.111206, 85.0], [235.133408, 92.0], [253.144104, 89.0], [303.280914, 128.0], [347.187286, 131.0], [349.201904, 94.0], [365.199097, 93.0], [381.191406, 100.0], [421.260193, 90.0], [533.312927, 643.0], [534.315491, 300.0], [535.318787, 202.0], [551.320984, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 357.1979 Da; putative annotation: N/A; putative formula: C19H35NO-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:49:scan:2684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340806", "EXTRACTSCAN": "19267", "SCANS": "19267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-2679000000-34b338bc24763a45380d"}, "peaks": [[81.035004, 11.0], [82.030403, 112.0], [82.954597, 11.0], [85.030098, 13.0], [86.025398, 51.0], [92.051598, 14.0], [94.0308, 40.0], [108.0467, 288.0], [112.041901, 67.0], [114.057098, 27.0], [128.035599, 11.0], [136.040497, 279.0], [198.039001, 55.0], [269.158508, 878.0], [356.190613, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 275.1743 Da; putative annotation: N/A; putative formula: C14H29NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:53:scan:2542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340807", "EXTRACTSCAN": "19268", "SCANS": "19268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-3920000000-8b7de4997a660136e79d"}, "peaks": [[72.364197, 41.0], [82.030403, 333.0], [82.954697, 172.0], [84.951797, 164.0], [85.030296, 39.0], [94.0308, 61.0], [95.2117, 39.0], [97.625801, 42.0], [108.0467, 764.0], [112.041901, 221.0], [125.098, 185.0], [126.171501, 40.0], [130.087204, 43.0], [136.040497, 999.0], [143.118393, 60.0], [167.036697, 52.0], [198.039597, 50.0], [229.119995, 93.0], [229.526398, 40.0], [230.119995, 57.0], [274.168091, 435.0], [312.264801, 47.0], [387.695312, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 470.3417 Da; putative annotation: N/A; putative formula: C31H42N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096912_n:scan:2114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340808", "EXTRACTSCAN": "19269", "SCANS": "19269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9417001000-ff66de41d6994fbdc454"}, "peaks": [[52.099602, 93.0], [52.624699, 80.0], [54.536301, 91.0], [59.012299, 290.0], [62.375999, 92.0], [62.988899, 99.0], [67.021599, 103.0], [68.987999, 107.0], [71.012299, 265.0], [89.023003, 500.0], [113.023499, 165.0], [118.834602, 117.0], [121.535103, 113.0], [138.176498, 137.0], [138.855499, 120.0], [179.055405, 215.0], [210.843597, 122.0], [243.487793, 115.0], [248.308304, 118.0], [303.171112, 125.0], [333.944489, 137.0], [339.200287, 999.0], [340.203308, 185.0], [649.26532, 136.0], [649.406006, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 222.1622 Da; putative annotation: N/A; putative formula: C14H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:6471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340809", "EXTRACTSCAN": "19270", "SCANS": "19270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200100000-0f7aa290f2d1fe7d3695"}, "peaks": [[59.012402, 720.0], [62.040298, 171.0], [69.024002, 201.0], [71.012398, 561.0], [72.991501, 437.0], [75.007301, 373.0], [75.916298, 196.0], [85.028, 999.0], [87.0075, 591.0], [89.023399, 236.0], [92.761398, 195.0], [95.297096, 191.0], [103.181801, 197.0], [113.023003, 725.0], [132.005493, 221.0], [150.207504, 201.0], [157.666901, 204.0], [231.604401, 218.0], [239.163101, 224.0], [415.192688, 969.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 318.1314 Da; putative annotation: N/A; putative formula: C14H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:2054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340810", "EXTRACTSCAN": "19271", "SCANS": "19271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9402300000-95d4df1e98d5d12bcfb8"}, "peaks": [[55.017502, 26.0], [56.833698, 15.0], [59.012501, 999.0], [71.008598, 21.0], [71.012497, 499.0], [71.236603, 17.0], [72.991699, 31.0], [73.028, 44.0], [83.012497, 31.0], [85.028, 116.0], [89.023102, 295.0], [94.154404, 17.0], [95.012299, 39.0], [98.371002, 14.0], [101.023003, 319.0], [102.231697, 15.0], [107.084801, 21.0], [110.030403, 16.0], [113.023102, 146.0], [119.0336, 169.0], [121.0644, 121.0], [123.043602, 25.0], [131.033203, 17.0], [133.064499, 36.0], [143.033203, 37.0], [151.075195, 28.0], [161.044098, 18.0], [165.091202, 27.0], [179.055298, 32.0], [191.545197, 15.0], [197.080902, 45.0], [206.483093, 14.0], [227.091202, 47.0], [245.574402, 16.0], [313.129089, 38.0], [331.140594, 34.0], [345.119202, 21.0], [357.118805, 68.0], [368.064697, 18.0], [375.129913, 48.0], [377.144989, 185.0], [389.144501, 150.0], [407.15509, 825.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 163.0624 Da; putative annotation: N/A; putative formula: C9H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340811", "EXTRACTSCAN": "19272", "SCANS": "19272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ls-0092000000-d39cbb1138f54889c9aa"}, "peaks": [[148.040695, 18.0], [149.045898, 36.0], [149.053101, 11.0], [160.043304, 15.0], [189.055099, 12.0], [190.051605, 12.0], [209.057999, 17.0], [211.0793, 13.0], [221.072296, 13.0], [222.066696, 18.0], [223.085403, 18.0], [225.049393, 18.0], [235.039505, 18.0], [237.061798, 41.0], [239.069397, 55.0], [249.055405, 43.0], [250.064804, 21.0], [252.076202, 19.0], [265.047791, 34.0], [265.082397, 29.0], [266.209198, 50.0], [267.064911, 901.0], [268.070496, 60.0], [277.048492, 15.0], [280.079407, 20.0], [281.078888, 58.0], [282.089508, 999.0], [283.097595, 76.0], [294.053009, 172.0], [297.113708, 666.0], [298.110596, 28.0], [307.059998, 86.0], [307.076508, 26.0], [308.059204, 16.0], [308.074097, 44.0], [308.088501, 10.0], [309.078003, 155.0], [311.054596, 102.0], [323.099701, 32.0], [326.079803, 308.0], [327.088104, 16.0], [341.098999, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maclurin (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:1056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340812", "EXTRACTSCAN": "19273", "SCANS": "19273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-2922000000-4b81b9123d4560925977"}, "peaks": [[63.023399, 95.0], [65.002701, 102.0], [81.034302, 203.0], [83.013496, 118.0], [93.0345, 83.0], [95.013496, 43.0], [96.9599, 115.0], [107.013901, 227.0], [107.0504, 49.0], [109.029602, 92.0], [112.985802, 30.0], [121.0298, 43.0], [125.024498, 214.0], [127.040901, 42.0], [130.042206, 40.0], [131.050095, 54.0], [137.024506, 47.0], [139.003403, 163.0], [145.066299, 36.0], [147.044403, 37.0], [149.060898, 42.0], [151.003601, 519.0], [155.049805, 32.0], [157.0298, 34.0], [163.041, 33.0], [165.019302, 234.0], [169.014297, 46.0], [171.045395, 75.0], [173.023697, 29.0], [173.060699, 53.0], [174.032196, 30.0], [175.039902, 83.0], [177.019806, 40.0], [178.998505, 540.0], [187.039795, 69.0], [189.056, 108.0], [190.026199, 31.0], [193.013702, 55.0], [199.040497, 147.0], [215.0354, 90.0], [217.050507, 214.0], [223.020203, 49.0], [232.033997, 46.0], [233.043701, 49.0], [243.0298, 215.0], [261.040192, 214.0], [276.022614, 40.0], [287.020691, 68.0], [305.030487, 999.0], [305.068512, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 796.4165 Da; putative annotation: N/A; putative formula: C52H60O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.462000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340813", "EXTRACTSCAN": "19274", "SCANS": "19274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9601000001-4a401bd8e4c2f5bf34db"}, "peaks": [[71.012398, 877.0], [73.028, 403.0], [75.007301, 457.0], [85.028, 999.0], [85.846901, 134.0], [87.007301, 260.0], [87.043701, 234.0], [88.709999, 133.0], [89.022797, 297.0], [99.0075, 524.0], [101.023102, 203.0], [104.589897, 139.0], [113.023201, 685.0], [115.0392, 361.0], [119.871902, 122.0], [126.7024, 142.0], [131.033707, 595.0], [143.033707, 356.0], [160.234406, 143.0], [160.870697, 142.0], [198.635605, 149.0], [222.897797, 147.0], [319.465607, 158.0], [339.201294, 378.0], [366.240509, 162.0], [459.277893, 173.0], [468.55191, 147.0], [909.48877, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2',3',4',5'-tetrachlorobiphenyl (delta mass: 36.9605 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.871000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1034:scan:3104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340814", "EXTRACTSCAN": "19275", "SCANS": "19275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0059000000-1f7ac476ca646e130ff3"}, "peaks": [[147.906204, 10.0], [147.914795, 12.0], [147.924896, 14.0], [202.078796, 173.0], [202.095901, 44.0], [202.100601, 25.0], [204.975204, 34.0], [210.941101, 20.0], [212.938293, 18.0], [232.969803, 11.0], [239.943893, 374.0], [241.940994, 357.0], [267.938904, 154.0], [269.935913, 156.0], [276.90979, 70.0], [278.907104, 18.0], [296.231812, 10.0], [304.904785, 999.0], [306.902008, 347.0], [341.870789, 876.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 87.0685 Da; putative annotation: N/A; putative formula: C4H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_502:scan:5808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340815", "EXTRACTSCAN": "19276", "SCANS": "19276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-1900000000-ce889365a3cf135237bf"}, "peaks": [[64.946198, 149.0], [66.6754, 144.0], [102.743797, 166.0], [108.282204, 159.0], [116.050697, 495.0], [118.030098, 298.0], [144.045807, 999.0], [156.955994, 156.0], [181.444595, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 43.9886 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E7_NEG:scan:105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340816", "EXTRACTSCAN": "19277", "SCANS": "19277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kxr-8900000000-c52f5a51674a09d042e1"}, "peaks": [[55.017399, 27.0], [57.033199, 175.0], [59.012501, 582.0], [65.121498, 11.0], [67.017502, 24.0], [69.033096, 54.0], [70.249802, 33.0], [71.012497, 149.0], [71.048698, 15.0], [72.991699, 189.0], [73.028099, 83.0], [75.007401, 573.0], [78.957703, 75.0], [83.012497, 14.0], [84.020302, 15.0], [85.028099, 207.0], [87.007401, 142.0], [87.043602, 54.0], [89.022903, 16.0], [96.781502, 16.0], [97.028099, 159.0], [99.0075, 93.0], [101.023003, 999.0], [103.0019, 19.0], [103.038696, 31.0], [108.747704, 11.0], [111.007004, 19.0], [113.022797, 21.0], [115.038498, 652.0], [117.017601, 81.0], [129.0177, 63.0], [131.033203, 32.0], [133.027802, 19.0], [133.048492, 14.0], [141.0177, 83.0], [147.0289, 16.0], [159.028595, 254.0], [165.064606, 14.0], [177.017303, 24.0], [177.020401, 23.0], [177.0392, 598.0], [177.052399, 21.0], [177.074493, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 432.1799 Da; putative annotation: N/A; putative formula: C24H24N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:1088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340817", "EXTRACTSCAN": "19278", "SCANS": "19278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9426300000-c533b53808dca47c06bb"}, "peaks": [[51.660301, 69.0], [52.193199, 57.0], [53.726799, 59.0], [59.012402, 620.0], [59.109901, 73.0], [65.046898, 88.0], [65.664497, 64.0], [66.068298, 80.0], [67.383301, 71.0], [71.012299, 171.0], [73.028, 88.0], [73.2808, 71.0], [73.373901, 73.0], [74.473198, 67.0], [75.007004, 68.0], [77.678101, 97.0], [85.027702, 205.0], [89.022797, 244.0], [101.0233, 145.0], [111.264198, 71.0], [119.699699, 72.0], [137.022797, 99.0], [153.054794, 92.0], [167.034195, 154.0], [175.097, 155.0], [189.112595, 131.0], [195.065994, 101.0], [197.045197, 90.0], [207.066605, 93.0], [209.045303, 101.0], [219.054092, 82.0], [225.077103, 140.0], [238.457199, 86.0], [242.478195, 89.0], [325.107605, 110.0], [326.116608, 104.0], [327.088593, 116.0], [342.110413, 157.0], [357.134796, 999.0], [391.682495, 100.0], [431.170898, 766.0], [433.150391, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 431.3078 Da; putative annotation: GUDCA - 40.0 eV; putative formula: C26H41NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:10540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340818", "EXTRACTSCAN": "19279", "SCANS": "19279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9400400000-2371426b0a59704c3fcc"}, "peaks": [[51.039001, 23.0], [57.034599, 57.0], [59.013599, 141.0], [69.023499, 23.0], [71.013603, 179.0], [72.992996, 51.0], [73.029297, 26.0], [74.024597, 793.0], [75.008598, 365.0], [75.028198, 50.0], [85.029297, 330.0], [85.154297, 27.0], [87.008797, 48.0], [89.024399, 50.0], [89.080803, 23.0], [89.993103, 24.0], [95.013901, 46.0], [97.670799, 23.0], [99.008797, 68.0], [103.0037, 43.0], [105.568604, 31.0], [113.0243, 466.0], [114.027802, 53.0], [115.003502, 44.0], [117.0196, 58.0], [129.019806, 42.0], [157.014206, 53.0], [175.025406, 151.0], [176.029205, 32.0], [178.281601, 69.0], [193.036102, 75.0], [221.151398, 23.0], [239.462906, 25.0], [448.308197, 220.0], [449.312103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 302.2089 Da; putative annotation: Decyl beta-D-glucopyranoside; putative formula: C16H30O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D5_503:scan:1819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340819", "EXTRACTSCAN": "19280", "SCANS": "19280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9502000000-9f29fae9ae8258465f17"}, "peaks": [[59.013199, 999.0], [71.013298, 541.0], [73.029099, 206.0], [85.029198, 332.0], [86.507896, 134.0], [89.024101, 455.0], [101.024399, 947.0], [105.440903, 126.0], [124.356003, 139.0], [130.309799, 129.0], [130.685699, 147.0], [142.642899, 153.0], [245.760101, 137.0], [319.211792, 714.0], [391.59021, 174.0], [481.263397, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONATE (delta mass: 252.1737 Da; putative annotation: 2-Dec-9-enylpentanedioic acid; putative formula: C15H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340820", "EXTRACTSCAN": "19281", "SCANS": "19281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-082i-9330000000-03c74b6a3a987407e0c9"}, "peaks": [[55.018799, 140.0], [57.0345, 179.0], [58.173199, 142.0], [59.013699, 689.0], [66.862503, 141.0], [71.013802, 841.0], [72.992897, 165.0], [74.360603, 130.0], [85.0298, 905.0], [97.815697, 145.0], [113.025497, 725.0], [124.900803, 138.0], [127.006302, 133.0], [128.012207, 181.0], [134.673401, 145.0], [145.837799, 149.0], [269.046112, 227.0], [269.176788, 999.0], [355.806, 162.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 676.3094 Da; putative annotation: N/A; putative formula: C33H36N14O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340821", "EXTRACTSCAN": "19282", "SCANS": "19282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-97e6f6d7cbc17a94ee1d"}, "peaks": [[59.012501, 64.0], [67.698601, 71.0], [67.701797, 19.0], [71.012497, 158.0], [73.028099, 192.0], [81.033401, 12.0], [83.012604, 86.0], [85.028, 16.0], [87.007401, 15.0], [89.023003, 44.0], [95.362701, 10.0], [97.028099, 167.0], [99.0438, 13.0], [101.023102, 945.0], [103.038902, 68.0], [113.022903, 43.0], [115.039001, 74.0], [119.033798, 32.0], [125.023399, 34.0], [131.033295, 16.0], [143.033905, 188.0], [145.049805, 19.0], [161.044495, 999.0], [163.060104, 309.0], [178.449707, 11.0], [203.753998, 11.0], [205.070908, 125.0], [247.082199, 383.0], [265.092896, 140.0], [325.1138, 315.0], [483.089294, 12.0], [530.068115, 11.0], [573.631714, 11.0], [667.669678, 11.0], [833.89978, 11.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 87.9799 Da; putative annotation: N/A; putative formula: C2O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:5_Mixed_Light_JCB_PeatLC003:scan:936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340822", "EXTRACTSCAN": "19283", "SCANS": "19283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07or-2940000000-0b81c16686e18870294f"}, "peaks": [[81.034103, 486.0], [83.049797, 18.0], [95.049896, 81.0], [97.029297, 19.0], [97.065498, 26.0], [99.044998, 18.0], [107.050102, 21.0], [108.0215, 19.0], [109.029404, 16.0], [109.065804, 17.0], [111.008797, 44.0], [111.045303, 18.0], [123.045197, 999.0], [123.0812, 42.0], [125.0243, 48.0], [125.060898, 18.0], [135.008896, 29.0], [135.045105, 35.0], [135.081299, 16.0], [137.060898, 21.0], [139.040298, 38.0], [139.076508, 20.0], [149.024399, 17.0], [149.097305, 64.0], [151.003601, 20.0], [151.0401, 17.0], [151.076599, 36.0], [164.011703, 34.0], [165.092194, 19.0], [167.035004, 845.0], [167.071793, 61.0], [167.107895, 108.0], [178.998795, 29.0], [179.035294, 37.0], [179.070694, 24.0], [183.102295, 23.0], [192.030106, 19.0], [193.014893, 24.0], [193.086899, 53.0], [197.009201, 31.0], [211.024902, 364.0], [211.063599, 35.0], [211.097702, 159.0], [223.025299, 77.0], [237.0047, 21.0], [237.076904, 36.0], [255.015106, 108.0], [255.0504, 55.0], [255.087799, 413.0], [255.123901, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 266.2617 Da; putative annotation: N/A; putative formula: C18H34O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:6961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340823", "EXTRACTSCAN": "19284", "SCANS": "19284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9330700000-cb47566ee04260b71379"}, "peaks": [[57.202801, 54.0], [57.2131, 60.0], [59.0126, 122.0], [61.604198, 70.0], [69.324402, 74.0], [71.012497, 213.0], [75.007401, 419.0], [78.957703, 92.0], [87.007103, 88.0], [94.532997, 66.0], [129.018005, 149.0], [164.067596, 90.0], [177.038803, 222.0], [253.631607, 71.0], [275.838104, 84.0], [283.264496, 306.0], [317.706787, 81.0], [452.642487, 76.0], [461.310608, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 1112.563 Da; putative annotation: N/A; putative formula: C55H84O23)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1305.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_RC10_01_8484:scan:405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340824", "EXTRACTSCAN": "19285", "SCANS": "19285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0902000000-beaea9bb6721bb90fbe5"}, "peaks": [[70.9375, 11.0], [79.1092, 15.0], [85.029701, 96.0], [95.0158, 29.0], [99.008698, 49.0], [101.022301, 47.0], [103.004898, 109.0], [113.024399, 385.0], [114.746002, 15.0], [115.006104, 27.0], [131.0345, 128.0], [133.016296, 162.0], [143.010101, 17.0], [144.160706, 12.0], [157.017303, 73.0], [162.044006, 12.0], [163.025803, 36.0], [175.026703, 81.0], [176.029007, 14.0], [193.003006, 14.0], [193.034897, 999.0], [194.033401, 17.0], [195.038605, 10.0], [199.017303, 15.0], [256.042999, 10.0], [279.00769, 23.0], [313.040894, 11.0], [364.966492, 14.0], [382.995605, 11.0], [481.189209, 11.0], [487.297913, 11.0], [501.33371, 13.0], [502.332214, 12.0], [585.196777, 14.0], [611.364319, 11.0], [630.282227, 12.0], [682.473328, 14.0], [1129.546143, 15.0], [1165.506348, 18.0], [1305.574219, 517.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 25.9794 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_28_T10_NEG:scan:3799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340825", "EXTRACTSCAN": "19286", "SCANS": "19286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6900000000-a28c7a8e6be8bca7a1a1"}, "peaks": [[55.017601, 110.0], [55.018002, 169.0], [55.018398, 183.0], [55.0187, 139.0], [57.0336, 120.0], [57.034, 146.0], [57.034401, 120.0], [59.0121, 137.0], [59.012501, 407.0], [59.012901, 698.0], [59.013401, 861.0], [59.013802, 619.0], [59.014198, 328.0], [83.013496, 142.0], [83.014198, 142.0], [85.028503, 153.0], [85.029297, 205.0], [85.029999, 198.0], [85.030701, 138.0], [85.065002, 128.0], [85.065697, 166.0], [85.066498, 151.0], [87.0084, 118.0], [87.009201, 110.0], [97.028603, 110.0], [97.029503, 141.0], [97.030403, 120.0], [101.022797, 270.0], [101.023804, 455.0], [101.024696, 546.0], [101.025703, 395.0], [101.026703, 216.0], [115.037804, 333.0], [115.038902, 585.0], [115.0401, 739.0], [115.041298, 551.0], [115.042503, 309.0], [115.075401, 127.0], [115.076599, 165.0], [115.077797, 152.0], [159.0298, 112.0], [159.031799, 108.0], [159.061905, 288.0], [159.063797, 642.0], [159.065704, 999.0], [159.067596, 910.0], [159.069504, 544.0], [159.071396, 208.0], [159.077393, 153.0], [159.0793, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 15.0191 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340826", "EXTRACTSCAN": "19287", "SCANS": "19287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-7900000000-6495cba7a908e3a90911"}, "peaks": [[72.991997, 103.0], [72.992599, 156.0], [72.993202, 147.0], [73.029198, 97.0], [75.006897, 278.0], [75.0075, 606.0], [75.008102, 959.0], [75.008698, 999.0], [75.0093, 657.0], [75.010002, 326.0], [75.010597, 92.0], [76.010498, 224.0], [76.0112, 393.0], [76.011803, 521.0], [76.012398, 413.0], [76.013, 242.0], [82.037201, 93.0], [82.037903, 121.0], [82.038597, 94.0], [94.028999, 119.0], [94.0299, 150.0], [94.0308, 114.0], [122.022003, 174.0], [122.0233, 312.0], [122.024597, 422.0], [122.025902, 341.0], [122.0271, 201.0], [144.036102, 113.0], [144.037796, 156.0], [144.039398, 126.0], [150.017105, 95.0], [150.018906, 150.0], [150.020599, 153.0], [150.0224, 98.0], [162.0466, 149.0], [162.048599, 216.0], [162.050598, 193.0], [162.052505, 117.0], [165.039398, 262.0], [165.041397, 444.0], [165.043396, 546.0], [165.045395, 401.0], [165.047394, 223.0], [180.052597, 165.0], [180.054901, 442.0], [180.057205, 736.0], [180.059494, 879.0], [180.061798, 653.0], [180.064102, 382.0], [180.066406, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 108.0314 Da; putative annotation: N/A; putative formula: C5H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-rf:scan:5967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340827", "EXTRACTSCAN": "19288", "SCANS": "19288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9710000000-0e22301eaa1be2c00822"}, "peaks": [[41.9972, 69.0], [51.3577, 59.0], [59.015301, 69.0], [61.985199, 344.0], [62.965, 59.0], [69.0317, 59.0], [71.009697, 59.0], [72.987999, 59.0], [74.989899, 69.0], [78.720398, 69.0], [78.9562, 999.0], [80.911301, 69.0], [81.467201, 59.0], [83.045197, 59.0], [85.027901, 138.0], [87.007797, 59.0], [96.962502, 782.0], [99.929802, 59.0], [103.050201, 59.0], [104.001099, 59.0], [112.7127, 59.0], [112.945602, 59.0], [114.996498, 59.0], [122.022797, 59.0], [125.028099, 428.0], [130.974396, 59.0], [137.542999, 59.0], [139.037094, 59.0], [141.011093, 59.0], [141.672699, 59.0], [145.017807, 59.0], [146.046906, 59.0], [149.015396, 59.0], [150.968994, 69.0], [152.129898, 59.0], [154.016495, 59.0], [156.994003, 69.0], [169.006607, 138.0], [176.997299, 207.0], [178.952805, 69.0], [189.059601, 69.0], [195.001404, 645.0], [216.9487, 69.0], [233.099304, 69.0], [239.074295, 69.0], [250.029602, 69.0], [259.058685, 69.0], [277.049805, 69.0], [302.835999, 138.0], [321.066101, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 191.9756 Da; putative annotation: N/A; putative formula: C4H5N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_10_T10_NEG:scan:5265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340828", "EXTRACTSCAN": "19289", "SCANS": "19289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9310000000-bfed32f4603e1c7bf0a0"}, "peaks": [[58.005402, 118.0], [59.0126, 212.0], [59.013, 344.0], [59.013401, 380.0], [59.013901, 257.0], [59.014301, 131.0], [71.011902, 185.0], [71.012398, 488.0], [71.013, 816.0], [71.013603, 999.0], [71.014099, 734.0], [71.014702, 409.0], [72.992203, 156.0], [72.992798, 210.0], [72.993401, 169.0], [78.957199, 221.0], [78.957802, 467.0], [78.958504, 731.0], [78.959099, 745.0], [78.959801, 484.0], [78.960503, 235.0], [85.028503, 210.0], [85.029198, 285.0], [85.029999, 231.0], [85.030701, 137.0], [87.0084, 158.0], [87.009201, 144.0], [89.0224, 146.0], [89.023201, 302.0], [89.024002, 465.0], [89.024803, 454.0], [89.025597, 288.0], [89.026398, 133.0], [101.021896, 197.0], [101.022797, 433.0], [101.023804, 687.0], [101.024803, 719.0], [101.025703, 473.0], [101.026703, 235.0], [113.022903, 206.0], [113.024101, 300.0], [113.0252, 263.0], [113.026398, 160.0], [119.034599, 161.0], [119.035896, 145.0], [221.061005, 283.0], [221.064102, 475.0], [221.0672, 566.0], [221.070297, 410.0], [221.073395, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 64.0353 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:2208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340829", "EXTRACTSCAN": "19290", "SCANS": "19290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-4986420e4eca20e00e1a"}, "peaks": [[59.012402, 15.0], [98.023201, 74.0], [108.044098, 90.0], [109.047501, 13.0], [118.028397, 159.0], [119.031502, 17.0], [120.044197, 11.0], [132.994904, 16.0], [134.023102, 22.0], [142.013107, 21.0], [144.044296, 604.0], [145.047806, 165.0], [162.054993, 393.0], [163.058502, 102.0], [178.983002, 14.0], [188.0345, 999.0], [189.037903, 345.0], [190.039993, 13.0], [206.045197, 22.0], [233.055603, 16.0], [235.009506, 12.0], [251.148102, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 126.1015 Da; putative annotation: N/A; putative formula: C4H10N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC05_Hilic_neg:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340830", "EXTRACTSCAN": "19291", "SCANS": "19291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003i-0984000000-555f42c2b4f64eb68f50"}, "peaks": [[73.0308, 43.0], [97.064697, 84.0], [106.0373, 40.0], [123.076599, 54.0], [125.098602, 345.0], [137.093704, 57.0], [139.113297, 29.0], [141.069107, 29.0], [142.123306, 43.0], [149.071503, 53.0], [151.113098, 86.0], [152.108002, 78.0], [153.061096, 36.0], [153.094406, 36.0], [153.124496, 54.0], [165.126694, 68.0], [169.081696, 28.0], [169.133194, 44.0], [173.104202, 32.0], [174.037201, 29.0], [179.144897, 68.0], [181.056595, 33.0], [183.011093, 816.0], [183.112198, 39.0], [186.113403, 53.0], [189.043701, 33.0], [198.953903, 41.0], [200.138, 34.0], [209.115097, 67.0], [219.141998, 29.0], [221.151596, 104.0], [229.165405, 37.0], [241.071106, 30.0], [249.230103, 38.0], [251.207199, 188.0], [251.232407, 38.0], [259.165497, 31.0], [259.202789, 55.0], [265.160309, 63.0], [277.178802, 238.0], [277.219208, 226.0], [279.189392, 73.0], [293.207611, 87.0], [293.225403, 33.0], [294.247803, 166.0], [295.19339, 33.0], [295.225708, 451.0], [321.216003, 78.0], [339.096405, 54.0], [339.19751, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 304.2405 Da; putative annotation: N/A; putative formula: C20H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ126_neg_1:scan:3578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340831", "EXTRACTSCAN": "19292", "SCANS": "19292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-9540200000-2af85b761a54c2f4c76f"}, "peaks": [[55.955502, 193.0], [56.128502, 163.0], [57.0336, 168.0], [59.012901, 453.0], [72.992104, 571.0], [73.028702, 295.0], [80.915604, 184.0], [85.028603, 295.0], [87.007401, 223.0], [89.023697, 257.0], [96.9589, 348.0], [103.002602, 281.0], [113.023399, 503.0], [121.065903, 146.0], [121.982201, 142.0], [157.013, 203.0], [161.058701, 149.0], [193.034897, 267.0], [193.052994, 161.0], [206.9561, 196.0], [219.621201, 999.0], [249.347702, 159.0], [279.019287, 155.0], [497.195892, 177.0], [497.283813, 872.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 650.3492 Da; putative annotation: N/A; putative formula: C28H54N6O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340832", "EXTRACTSCAN": "19293", "SCANS": "19293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9732000060-a207c17688c19e17fe8f"}, "peaks": [[59.013699, 114.0], [65.905502, 65.0], [71.013802, 165.0], [72.993202, 281.0], [73.336601, 75.0], [75.008904, 104.0], [83.013702, 77.0], [84.256203, 85.0], [85.029602, 124.0], [87.008904, 73.0], [98.051498, 72.0], [99.4077, 74.0], [112.787003, 75.0], [113.024498, 249.0], [117.070702, 78.0], [129.920197, 78.0], [153.017303, 90.0], [154.996399, 228.0], [193.035706, 299.0], [215.0177, 142.0], [226.936707, 75.0], [230.828506, 80.0], [245.333893, 66.0], [299.038513, 129.0], [351.057495, 151.0], [372.644714, 70.0], [383.821014, 73.0], [404.348602, 71.0], [541.123901, 78.0], [843.385925, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 172.0354 Da; putative annotation: N/A; putative formula: C4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340833", "EXTRACTSCAN": "19294", "SCANS": "19294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0412390000-d7ffb2f6dccb9f191da0"}, "peaks": [[72.994102, 36.0], [85.030296, 77.0], [87.0065, 29.0], [113.026001, 89.0], [115.002296, 359.0], [131.0336, 192.0], [157.011597, 249.0], [175.022705, 620.0], [273.027496, 173.0], [291.037689, 179.0], [351.053986, 334.0], [355.165588, 118.0], [365.071503, 420.0], [407.093811, 359.0], [461.148712, 135.0], [481.077789, 276.0], [497.167694, 327.0], [541.086121, 49.0], [541.103882, 999.0], [541.131775, 146.0], [541.141602, 219.0], [541.162476, 828.0], [541.20752, 292.0], [541.223206, 49.0], [541.28363, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100988 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid (delta mass: 87.0227 Da; putative annotation: N/A; putative formula: C5HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_5:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340834", "EXTRACTSCAN": "19295", "SCANS": "19295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0900000000-5fde024d29ba2ea7ca66"}, "peaks": [[116.0448, 738.0], [117.047997, 39.0], [160.033295, 999.0], [161.036407, 59.0], [247.061996, 47.0], [247.104797, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 264.0428 Da; putative annotation: N/A; putative formula: C8H14N2O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL58:scan:781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340835", "EXTRACTSCAN": "19296", "SCANS": "19296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0931000000-43f5a7bfad0340ac516f"}, "peaks": [[59.013901, 20.0], [80.964996, 18.0], [108.048401, 27.0], [112.982903, 14.0], [119.018402, 54.0], [121.034401, 29.0], [122.060402, 82.0], [124.027496, 47.0], [138.055496, 282.0], [149.603302, 24.0], [150.056198, 729.0], [155.081802, 16.0], [156.102997, 25.0], [158.055893, 16.0], [164.072998, 54.0], [166.051193, 188.0], [168.065796, 999.0], [169.097702, 21.0], [182.093994, 40.0], [190.087494, 18.0], [194.092499, 27.0], [200.097504, 19.0], [203.081894, 79.0], [207.094604, 38.0], [209.127106, 85.0], [210.086807, 57.0], [210.132507, 38.0], [212.103195, 167.0], [215.082397, 153.0], [219.080597, 102.0], [221.996506, 97.0], [225.091293, 39.0], [244.095306, 10.0], [249.141296, 10.0], [251.9953, 10.0], [256.111511, 21.0], [263.001587, 21.0], [274.122314, 11.0], [281.03949, 33.0], [313.0466, 202.0], [313.059113, 46.0], [372.086609, 246.0], [396.248688, 20.0], [432.166809, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-(1H-indol-3-yl)butanoic acid (delta mass: 244.0689 Da; putative annotation: N/A; putative formula: C11H17O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S3_W1:scan:1281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340836", "EXTRACTSCAN": "19297", "SCANS": "19297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0490000000-20f61434b796c894b643"}, "peaks": [[80.967697, 11.0], [126.091599, 14.0], [126.1026, 28.0], [131.070007, 11.0], [142.088501, 37.0], [148.042999, 167.0], [154.086395, 15.0], [170.082901, 224.0], [182.040497, 33.0], [216.083298, 18.0], [217.026093, 50.0], [218.021194, 27.0], [218.048096, 27.0], [218.087204, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 346.0781 Da; putative annotation: N/A; putative formula: C13H14N8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:8808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340837", "EXTRACTSCAN": "19298", "SCANS": "19298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ul3-3920000000-06442ff55887eb170d7f"}, "peaks": [[51.151798, 31.0], [59.009899, 23.0], [59.012402, 218.0], [71.012199, 191.0], [72.662201, 25.0], [72.9916, 270.0], [73.027802, 32.0], [74.378799, 24.0], [78.957397, 170.0], [79.223297, 25.0], [85.028, 57.0], [89.022697, 121.0], [89.805199, 28.0], [101.022697, 68.0], [103.001503, 54.0], [113.022499, 289.0], [113.905998, 33.0], [129.089401, 35.0], [133.012405, 519.0], [141.014999, 193.0], [152.994095, 183.0], [153.015198, 123.0], [154.994293, 999.0], [157.085495, 47.0], [159.100098, 40.0], [171.101395, 196.0], [172.103806, 31.0], [175.022995, 74.0], [187.0961, 62.0], [193.033203, 309.0], [215.015503, 425.0], [217.001297, 168.0], [220.830902, 68.0], [237.090302, 160.0], [263.068909, 80.0], [292.923187, 42.0], [293.135315, 67.0], [295.093414, 31.0], [305.080688, 183.0], [323.092712, 33.0], [374.991913, 90.0], [461.079315, 43.0], [479.089203, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 174.0529 Da; putative annotation: N/A; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:1413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340838", "EXTRACTSCAN": "19299", "SCANS": "19299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir1-1900020000-1932a03edbce88c65276"}, "peaks": [[79.824501, 120.0], [89.023903, 319.0], [93.033997, 171.0], [113.023598, 735.0], [148.7341, 207.0], [148.743607, 282.0], [148.754898, 443.0], [156.636093, 161.0], [161.044403, 369.0], [162.780594, 178.0], [173.044205, 255.0], [173.517395, 135.0], [173.541199, 808.0], [179.054504, 448.0], [183.709595, 121.0], [263.075104, 130.0], [289.472595, 155.0], [341.107086, 269.0], [503.1604, 999.0], [506.078796, 151.0], [677.21582, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 238.209 Da; putative annotation: N/A; putative formula: C19H26O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Mock_36hr_1_PLipid_062_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:1647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340839", "EXTRACTSCAN": "19300", "SCANS": "19300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0925500000-a489315728fa15825be9"}, "peaks": [[140.155899, 153.0], [196.054703, 999.0], [228.078705, 100.0], [237.274399, 149.0], [263.090912, 53.0], [373.270386, 484.0], [389.446106, 140.0], [390.29599, 134.0], [402.073212, 300.0], [415.908508, 243.0], [434.367096, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 94.042 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ha:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340840", "EXTRACTSCAN": "19301", "SCANS": "19301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9560000000-6bbdb906ac589050ef89"}, "peaks": [[56.1563, 18.0], [56.943901, 20.0], [57.033901, 47.0], [59.010899, 16.0], [59.0131, 259.0], [63.270699, 15.0], [64.991402, 23.0], [65.576599, 17.0], [71.013298, 130.0], [75.008301, 160.0], [75.383797, 18.0], [79.957001, 193.0], [80.964699, 241.0], [85.029099, 504.0], [87.0084, 83.0], [89.024101, 44.0], [93.034302, 432.0], [95.013702, 165.0], [98.019096, 27.0], [98.024399, 210.0], [99.008499, 197.0], [103.003502, 22.0], [108.115402, 22.0], [109.029503, 100.0], [113.024498, 638.0], [115.0037, 35.0], [117.019501, 78.0], [117.840599, 20.0], [129.019699, 35.0], [132.044907, 39.0], [146.061295, 38.0], [152.024704, 20.0], [152.917297, 26.0], [161.035995, 233.0], [164.997299, 31.0], [175.025299, 89.0], [188.986694, 243.0], [190.051804, 32.0], [200.971695, 23.0], [201.113403, 190.0], [212.002396, 999.0], [212.022003, 46.0], [226.017593, 182.0], [226.395996, 22.0], [227.104004, 264.0], [269.024414, 48.0], [269.067505, 51.0], [269.114197, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 314.2458 Da; putative annotation: N/A; putative formula: C18H34O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:6117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340841", "EXTRACTSCAN": "19302", "SCANS": "19302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7603900000-bbb803f09271358597cc"}, "peaks": [[56.375401, 59.0], [58.387699, 57.0], [58.8867, 60.0], [59.012798, 195.0], [62.697498, 61.0], [71.012901, 166.0], [78.958099, 133.0], [85.526398, 56.0], [86.641602, 61.0], [89.023399, 319.0], [93.988602, 64.0], [95.651001, 58.0], [96.9589, 72.0], [101.0233, 232.0], [103.776299, 55.0], [113.023598, 138.0], [119.034103, 80.0], [126.353104, 61.0], [126.677803, 74.0], [128.567993, 60.0], [131.033905, 81.0], [149.044907, 149.0], [161.044296, 70.0], [161.420395, 60.0], [188.945801, 67.0], [313.2388, 101.0], [315.181091, 74.0], [331.24881, 317.0], [388.368011, 67.0], [447.222687, 163.0], [493.177185, 386.0], [493.302399, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 118.0384 Da; putative annotation: N/A; putative formula: C3H6N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:3432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340842", "EXTRACTSCAN": "19303", "SCANS": "19303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017r-1967000000-a574cc2e942c4c93b32a"}, "peaks": [[93.032501, 59.0], [96.962303, 571.0], [112.0756, 194.0], [113.036903, 195.0], [117.036903, 594.0], [119.049797, 999.0], [131.073807, 140.0], [145.030502, 294.0], [162.056107, 311.0], [169.092102, 79.0], [169.104996, 79.0], [176.069397, 283.0], [225.062302, 366.0], [227.099503, 368.0], [277.096405, 813.0], [285.107391, 515.0], [285.137085, 309.0], [327.171814, 221.0], [339.111298, 450.0], [383.106598, 358.0], [383.193604, 478.0], [383.226105, 836.0], [383.244598, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 409.3212 Da; putative annotation: N/A; putative formula: C25H39N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097180_n:scan:1997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340843", "EXTRACTSCAN": "19304", "SCANS": "19304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9710000000-4780c5fdb9539ca21155"}, "peaks": [[59.012402, 999.0], [59.5583, 86.0], [62.877602, 92.0], [65.037903, 96.0], [66.891701, 83.0], [71.012299, 611.0], [72.455299, 80.0], [78.957703, 90.0], [79.923401, 110.0], [81.968498, 91.0], [89.023003, 808.0], [101.023003, 639.0], [101.068298, 102.0], [109.955704, 104.0], [112.984299, 537.0], [113.023201, 327.0], [119.033699, 401.0], [120.782204, 103.0], [125.095703, 286.0], [136.684998, 98.0], [192.266205, 106.0], [256.167908, 113.0], [270.24411, 308.0], [408.311615, 213.0], [588.377808, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 254.0794 Da; putative annotation: N/A; putative formula: C12H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098365_n:scan:1027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340844", "EXTRACTSCAN": "19305", "SCANS": "19305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-3921000000-8ec78341e2017de57f75"}, "peaks": [[51.8596, 74.0], [54.9613, 74.0], [59.012299, 366.0], [61.562099, 77.0], [67.500999, 89.0], [69.862099, 96.0], [71.012299, 237.0], [75.442101, 83.0], [79.218597, 85.0], [86.035004, 95.0], [87.471603, 91.0], [89.022797, 124.0], [95.381104, 88.0], [101.023003, 124.0], [123.0075, 424.0], [124.015297, 433.0], [138.031006, 657.0], [139.038895, 999.0], [153.054703, 378.0], [168.751205, 90.0], [175.096695, 155.0], [181.049194, 149.0], [182.021103, 183.0], [183.029297, 503.0], [196.037506, 113.0], [197.044495, 513.0], [211.061996, 101.0], [271.082306, 960.0], [327.072296, 183.0], [341.087708, 370.0], [366.249786, 103.0], [481.136292, 485.0], [526.446899, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 109.0056 Da; putative annotation: N/A; putative formula: C7H-1N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:1255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340845", "EXTRACTSCAN": "19306", "SCANS": "19306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-4933000000-d55bc0a7ac67496a56ce"}, "peaks": [[59.013699, 488.0], [59.015598, 32.0], [61.021, 12.0], [71.013802, 172.0], [79.055397, 17.0], [81.034599, 21.0], [83.013901, 21.0], [85.029503, 72.0], [89.024399, 129.0], [91.019096, 17.0], [93.034599, 176.0], [95.013802, 24.0], [101.024399, 77.0], [107.013901, 21.0], [108.021698, 87.0], [109.029602, 35.0], [111.008904, 11.0], [113.024498, 106.0], [119.035004, 73.0], [121.029602, 632.0], [121.034599, 17.0], [123.045197, 416.0], [125.024498, 30.0], [141.019806, 13.0], [149.024506, 19.0], [150.032196, 15.0], [151.003601, 47.0], [152.011597, 101.0], [159.030106, 12.0], [165.055695, 15.0], [166.027298, 51.0], [167.035004, 535.0], [167.071503, 15.0], [173.504593, 18.0], [179.056503, 14.0], [181.050797, 70.0], [194.022095, 23.0], [202.078796, 306.0], [202.095993, 70.0], [202.100494, 44.0], [205.035706, 14.0], [209.035599, 13.0], [209.045593, 286.0], [239.056305, 47.0], [269.066711, 84.0], [283.10379, 22.0], [314.064392, 14.0], [329.087891, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 114.0449 Da; putative annotation: N/A; putative formula: C3H7N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-SA3-CC:scan:5509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340846", "EXTRACTSCAN": "19307", "SCANS": "19307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-6293000000-d7fcfd985d4587865109"}, "peaks": [[50.195, 11.0], [50.531898, 10.0], [57.032902, 38.0], [59.012199, 51.0], [61.012501, 13.0], [71.012199, 62.0], [72.4813, 11.0], [80.865799, 11.0], [84.020103, 24.0], [85.024101, 13.0], [85.028, 443.0], [86.031303, 84.0], [87.007004, 17.0], [87.032402, 56.0], [88.837502, 13.0], [89.022903, 50.0], [89.2892, 14.0], [92.110802, 57.0], [96.958603, 719.0], [96.964897, 31.0], [101.022797, 37.0], [113.022797, 14.0], [115.446404, 16.0], [119.033302, 29.0], [129.017807, 38.0], [131.022903, 14.0], [131.070206, 202.0], [133.013, 21.0], [147.028503, 20.0], [150.209503, 16.0], [162.922501, 15.0], [174.813904, 14.0], [191.019104, 127.0], [192.022705, 79.0], [193.023407, 162.0], [203.876801, 15.0], [209.0298, 249.0], [210.033401, 167.0], [211.034302, 410.0], [211.054703, 20.0], [231.5289, 14.0], [240.818604, 13.0], [241.002396, 191.0], [241.748505, 13.0], [259.013214, 999.0], [259.053986, 19.0], [291.126495, 22.0], [293.125, 346.0], [373.032288, 30.0], [373.081512, 978.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 261.1464 Da; putative annotation: N/A; putative formula: C14H19N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep1:scan:3488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340847", "EXTRACTSCAN": "19308", "SCANS": "19308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090300000-561c45293e45b39dcf69"}, "peaks": [[51.4706, 14.0], [54.9674, 11.0], [57.1106, 10.0], [73.0298, 25.0], [83.860603, 13.0], [87.045502, 12.0], [88.992699, 12.0], [97.066399, 14.0], [121.065804, 12.0], [127.695198, 11.0], [133.385101, 12.0], [166.785706, 12.0], [190.085297, 11.0], [202.061707, 17.0], [202.078796, 999.0], [203.082504, 130.0], [213.740005, 13.0], [278.250702, 11.0], [283.310913, 12.0], [343.190186, 14.0], [387.179199, 17.0], [387.21579, 25.0], [419.244995, 21.0], [431.205994, 15.0], [463.157898, 21.0], [463.193787, 95.0], [463.235687, 218.0], [463.271606, 83.0], [463.307495, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 478.21 Da; putative annotation: N/A; putative formula: C19H34N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:SSA-20200507_neg_1:scan:3040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340848", "EXTRACTSCAN": "19309", "SCANS": "19309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-b7be06e928713f292ac7"}, "peaks": [[79.955704, 18.0], [96.958603, 28.0], [183.0112, 20.0], [293.178802, 19.0], [325.184113, 999.0], [326.186798, 35.0], [327.183411, 24.0], [339.199097, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 759.5807 Da; putative annotation: N/A; putative formula: C49H77NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "920.626000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:14200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340849", "EXTRACTSCAN": "19310", "SCANS": "19310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-6920000010-35307d6f1bdd520749f8"}, "peaks": [[69.032997, 17.0], [69.3965, 13.0], [71.012299, 773.0], [72.9916, 24.0], [73.028, 200.0], [78.957397, 36.0], [83.012299, 53.0], [85.027901, 123.0], [87.007202, 167.0], [87.043503, 21.0], [89.022797, 999.0], [95.012199, 49.0], [97.027901, 87.0], [99.007004, 38.0], [101.022697, 926.0], [107.033203, 15.0], [110.973801, 86.0], [111.006699, 22.0], [113.022598, 440.0], [115.0382, 29.0], [119.033302, 278.0], [125.022598, 94.0], [131.032898, 74.0], [141.015594, 97.0], [143.033096, 369.0], [143.045898, 15.0], [149.043503, 44.0], [152.994003, 22.0], [155.033401, 24.0], [161.043594, 392.0], [179.054199, 618.0], [203.055298, 31.0], [221.064896, 628.0], [223.018707, 23.0], [237.219803, 21.0], [245.064804, 34.0], [255.230896, 57.0], [255.9655, 12.0], [262.849304, 12.0], [263.0755, 139.0], [280.263306, 39.0], [281.248291, 17.0], [283.261902, 18.0], [536.501404, 36.0], [664.624207, 13.0], [698.553528, 153.0], [753.701721, 12.0], [841.485229, 14.0], [860.60553, 462.0], [861.602905, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:2 (delta mass: 45.9671 Da; putative annotation: N/A; putative formula: H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.456000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_D_Hilic_Neg:scan:4096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340850", "EXTRACTSCAN": "19311", "SCANS": "19311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0090040000-e6f280ccb7dd619e9811"}, "peaks": [[84.008598, 14.0], [173.408905, 34.0], [195.138306, 14.0], [219.138107, 28.0], [223.133102, 51.0], [247.132996, 32.0], [279.231903, 339.0], [280.094299, 22.0], [281.247406, 999.0], [291.122803, 33.0], [297.24231, 104.0], [299.258087, 18.0], [337.16449, 134.0], [504.344513, 19.0], [561.407898, 13.0], [561.486877, 785.0], [607.456116, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 172.0735 Da; putative annotation: N/A; putative formula: C8H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340851", "EXTRACTSCAN": "19312", "SCANS": "19312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9130000000-b7bb6b8362ce02d799e6"}, "peaks": [[55.019001, 11.0], [57.034698, 15.0], [59.013901, 440.0], [59.016998, 15.0], [71.013901, 191.0], [72.993202, 15.0], [73.029602, 120.0], [75.008797, 999.0], [83.014, 48.0], [85.029602, 37.0], [85.066002, 109.0], [87.008797, 19.0], [89.024498, 44.0], [91.458603, 15.0], [101.024498, 90.0], [113.024399, 31.0], [113.060997, 37.0], [115.040398, 22.0], [117.019501, 17.0], [129.019897, 28.0], [138.032593, 15.0], [193.072296, 15.0], [219.050797, 99.0], [237.037399, 12.0], [237.061798, 388.0], [279.07251, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 85.0523 Da; putative annotation: N/A; putative formula: C4H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340852", "EXTRACTSCAN": "19313", "SCANS": "19313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9710000000-53cc4ddc20c535ec066f"}, "peaks": [[55.514999, 141.0], [58.1017, 134.0], [59.013199, 369.0], [71.013496, 999.0], [73.029297, 177.0], [85.029099, 341.0], [89.0242, 231.0], [99.008698, 189.0], [101.024597, 829.0], [102.055801, 268.0], [113.0243, 418.0], [136.142395, 151.0], [138.640396, 156.0], [161.045502, 404.0], [262.759888, 146.0], [264.109192, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxy-3-(7-hydroxyheptyl)-6-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 76.0532 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std1_7_21:scan:735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340853", "EXTRACTSCAN": "19314", "SCANS": "19314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0019000000-b2877c1b5320cee1a805"}, "peaks": [[85.028999, 27.0], [89.982399, 26.0], [113.060997, 31.0], [129.055695, 27.0], [138.398605, 26.0], [187.043396, 29.0], [241.125397, 37.0], [247.099701, 25.0], [259.134186, 280.0], [264.1409, 26.0], [267.710114, 26.0], [277.144806, 59.0], [295.156097, 31.0], [303.125, 389.0], [317.038788, 45.0], [317.179413, 44.0], [321.13501, 999.0], [339.145111, 53.0], [379.176208, 69.0], [397.189087, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 910.4841 Da; putative annotation: N/A; putative formula: C50H66N6O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:3938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340854", "EXTRACTSCAN": "19315", "SCANS": "19315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-2f0b083ee60625a6bfef"}, "peaks": [[103.001801, 52.0], [112.988403, 31.0], [113.021896, 72.0], [113.155403, 21.0], [125.0233, 58.0], [129.345398, 20.0], [131.034393, 126.0], [144.1138, 36.0], [163.023605, 54.0], [193.035797, 475.0], [193.251404, 22.0], [194.040405, 84.0], [195.043198, 43.0], [277.059814, 31.0], [316.95871, 20.0], [326.446289, 20.0], [337.122101, 30.0], [351.134399, 40.0], [369.932098, 20.0], [389.138306, 24.0], [499.306305, 32.0], [585.198975, 28.0], [671.373596, 20.0], [681.270325, 41.0], [830.122986, 37.0], [867.368896, 56.0], [868.33551, 29.0], [891.436523, 27.0], [944.544617, 29.0], [945.378784, 34.0], [956.031128, 30.0], [971.091614, 25.0], [971.446899, 31.0], [972.469971, 47.0], [974.95752, 24.0], [1055.517456, 28.0], [1089.001343, 54.0], [1091.337036, 31.0], [1101.171875, 28.0], [1101.47583, 188.0], [1102.47644, 51.0], [1102.534668, 35.0], [1102.738892, 43.0], [1103.024048, 25.0], [1103.075928, 30.0], [1103.297363, 21.0], [1103.492676, 999.0], [1103.738892, 32.0], [1103.821655, 23.0], [1103.894653, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 13.9252 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060085:scan:1357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340855", "EXTRACTSCAN": "19316", "SCANS": "19316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-765e3d2426aacb5b1a31"}, "peaks": [[62.133499, 139.0], [77.829102, 15.0], [106.040802, 433.0], [107.865898, 46.0], [109.118896, 11.0], [111.072502, 32.0], [112.122002, 14.0], [113.075104, 33.0], [113.975601, 14.0], [120.301399, 13.0], [121.106201, 44.0], [122.030899, 111.0], [123.236801, 21.0], [124.113503, 54.0], [125.9655, 10.0], [136.118195, 11.0], [138.286301, 65.0], [139.160904, 200.0], [140.107101, 88.0], [141.074493, 17.0], [150.060898, 999.0], [151.081604, 122.0], [153.338898, 23.0], [154.062897, 28.0], [155.070602, 56.0], [156.174606, 58.0], [164.027893, 73.0], [165.059097, 63.0], [168.063995, 309.0], [181.957199, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 46.927 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-06-ESIneg_01_30829:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340856", "EXTRACTSCAN": "19317", "SCANS": "19317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-9505000000-b64e3aeb6d9f1cc63a3f"}, "peaks": [[71.012604, 183.0], [74.992104, 269.0], [79.957703, 203.0], [83.013496, 176.0], [85.030502, 165.0], [89.023399, 186.0], [89.088799, 169.0], [89.239197, 76.0], [91.663902, 127.0], [95.950302, 131.0], [96.0774, 86.0], [96.959999, 548.0], [98.957298, 169.0], [99.165703, 69.0], [101.023499, 172.0], [113.126701, 134.0], [113.377098, 79.0], [119.034401, 307.0], [119.102097, 138.0], [135.9711, 124.0], [178.093704, 183.0], [179.054001, 293.0], [274.98941, 155.0], [341.005798, 131.0], [341.109711, 999.0], [342.115997, 148.0], [343.115295, 152.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 238.1571 Da; putative annotation: N/A; putative formula: C14H22O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340857", "EXTRACTSCAN": "19318", "SCANS": "19318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000e-9511000000-172ca3016bea0a54c918"}, "peaks": [[57.033699, 84.0], [59.012798, 141.0], [68.997498, 25.0], [69.0336, 158.0], [71.012802, 173.0], [72.992104, 180.0], [73.028397, 135.0], [75.007698, 71.0], [79.018097, 25.0], [83.013, 51.0], [83.049103, 22.0], [85.028397, 240.0], [87.007698, 238.0], [87.013199, 22.0], [89.023598, 39.0], [95.012802, 105.0], [95.049301, 23.0], [97.028397, 186.0], [99.007698, 999.0], [99.044197, 64.0], [100.010902, 58.0], [101.023399, 101.0], [111.007797, 73.0], [112.984901, 38.0], [113.023399, 259.0], [117.018204, 59.0], [123.007896, 40.0], [129.018707, 46.0], [131.033997, 73.0], [141.018402, 632.0], [142.022293, 41.0], [159.029099, 487.0], [160.033096, 38.0], [220.458893, 44.0], [223.133499, 236.0], [224.137207, 33.0], [237.149094, 195.0], [238.153107, 29.0], [285.149689, 25.0], [327.160492, 28.0], [329.139313, 22.0], [329.175903, 22.0], [347.187988, 54.0], [347.245087, 27.0], [349.203003, 142.0], [350.206604, 25.0], [369.085388, 68.0], [369.226196, 37.0], [373.162994, 28.0], [415.136993, 22.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 96.0242 Da; putative annotation: N/A; putative formula: C4H5N2O-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S1_W1:scan:1103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340858", "EXTRACTSCAN": "19319", "SCANS": "19319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a71-0920000000-408de175138ec9dc68a9"}, "peaks": [[55.019501, 46.0], [59.012402, 72.0], [85.0299, 86.0], [85.065697, 86.0], [97.0261, 61.0], [99.044601, 93.0], [111.008598, 164.0], [111.045601, 164.0], [113.023697, 298.0], [123.0457, 242.0], [125.024101, 732.0], [131.072998, 410.0], [135.053497, 145.0], [138.032303, 366.0], [139.038406, 110.0], [153.054703, 77.0], [167.033203, 282.0], [167.041901, 81.0], [168.045303, 40.0], [169.049896, 81.0], [179.035797, 42.0], [185.042892, 191.0], [197.047897, 656.0], [257.066711, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 534.2013 Da; putative annotation: N/A; putative formula: C30H26N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:2884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340859", "EXTRACTSCAN": "19320", "SCANS": "19320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0900000100-f3efbef369a6ca34a134"}, "peaks": [[54.376499, 23.0], [102.796303, 22.0], [129.8862, 27.0], [134.037994, 441.0], [148.430603, 26.0], [149.061295, 221.0], [160.017303, 50.0], [161.026901, 27.0], [175.040802, 192.0], [178.028107, 204.0], [179.035904, 40.0], [193.0513, 999.0], [196.7659, 23.0], [286.89621, 34.0], [518.578674, 27.0], [551.197083, 43.0], [659.373474, 31.0], [727.24408, 64.0], [727.433289, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(2,4-Difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 62.0039 Da; putative annotation: N/A; putative formula: H3N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080950:Volunteer4_RBC_1h_NEG:scan:708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340860", "EXTRACTSCAN": "19321", "SCANS": "19321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-bbbd718ce31233e8358a"}, "peaks": [[110.0233, 17.0], [110.024101, 31.0], [110.025002, 40.0], [110.025902, 35.0], [110.026802, 22.0], [111.008698, 10.0], [128.031693, 14.0], [128.032806, 89.0], [128.033905, 205.0], [128.035004, 299.0], [128.036102, 305.0], [128.037201, 218.0], [128.0383, 102.0], [128.039398, 24.0], [196.058197, 21.0], [196.060303, 30.0], [196.062393, 29.0], [196.064499, 20.0], [240.032394, 10.0], [240.035202, 14.0], [240.037994, 16.0], [240.040802, 62.0], [240.043594, 310.0], [240.046494, 691.0], [240.049301, 993.0], [240.052094, 999.0], [240.054901, 706.0], [240.057693, 326.0], [240.060501, 76.0], [266.024689, 22.0], [266.027893, 33.0], [266.031189, 35.0], [266.034485, 25.0], [266.037811, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-1H-indole-2,3-dione (delta mass: 10.9411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.956000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_60_E-FW-TxCtrl-noInc_5__179:scan:323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340861", "EXTRACTSCAN": "19322", "SCANS": "19322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-526cd29a23731113cabe"}, "peaks": [[57.253399, 209.0], [75.530602, 242.0], [101.886398, 201.0], [118.966797, 294.0], [145.704605, 226.0], [146.961502, 999.0], [164.010498, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 37.9737 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D7:scan:146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340862", "EXTRACTSCAN": "19323", "SCANS": "19323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-9480000000-adcb47e90457cc1497ea"}, "peaks": [[59.013599, 146.0], [71.013802, 153.0], [72.992897, 12.0], [73.029404, 68.0], [78.959, 147.0], [85.029404, 15.0], [89.024399, 197.0], [92.927902, 873.0], [94.925003, 18.0], [96.969498, 76.0], [101.024399, 166.0], [108.020302, 13.0], [113.0242, 17.0], [115.003601, 13.0], [115.020699, 227.0], [119.035103, 17.0], [133.014206, 59.0], [136.917801, 20.0], [149.045502, 10.0], [151.026001, 117.0], [154.927597, 12.0], [159.046494, 18.0], [174.996902, 18.0], [177.057693, 35.0], [190.925995, 55.0], [193.071198, 41.0], [211.082306, 999.0], [212.887299, 15.0], [213.087601, 40.0], [233.992493, 34.0], [248.884003, 21.0], [249.017197, 16.0], [249.055695, 37.0], [249.078506, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 480.4153 Da; putative annotation: N/A; putative formula: C34H56O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep3:scan:4504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340863", "EXTRACTSCAN": "19324", "SCANS": "19324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8921617000-5e426c941cac278f0acc"}, "peaks": [[59.013699, 175.0], [61.988201, 110.0], [68.995796, 29.0], [71.013901, 221.0], [72.993103, 154.0], [75.008797, 61.0], [85.029503, 225.0], [87.008797, 94.0], [89.024498, 75.0], [92.996101, 26.0], [103.003899, 39.0], [112.985703, 114.0], [113.024597, 435.0], [131.035507, 34.0], [175.025497, 31.0], [192.989807, 32.0], [193.035599, 478.0], [194.039093, 76.0], [206.989197, 28.0], [220.985107, 27.0], [227.110703, 69.0], [232.801895, 28.0], [241.011795, 28.0], [242.987701, 35.0], [255.233902, 31.0], [266.987, 33.0], [360.991608, 31.0], [368.996399, 39.0], [376.987213, 71.0], [378.983093, 37.0], [382.99411, 36.0], [400.987396, 77.0], [401.34259, 63.0], [402.997894, 38.0], [409.009003, 88.0], [414.985596, 32.0], [420.992188, 57.0], [428.976013, 51.0], [438.985291, 32.0], [448.983887, 72.0], [449.032013, 32.0], [464.979706, 28.0], [468.995697, 106.0], [488.987, 121.0], [498.451904, 30.0], [509.001495, 76.0], [532.99939, 27.0], [553.001587, 29.0], [573.002075, 28.0], [673.453186, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 143.0929 Da; putative annotation: N/A; putative formula: C3H9N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_101NEG:scan:4097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340864", "EXTRACTSCAN": "19325", "SCANS": "19325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5859000000-1e871ec9049586d897dc"}, "peaks": [[50.8228, 25.0], [55.514, 31.0], [57.120899, 30.0], [62.948101, 24.0], [63.753799, 30.0], [67.028702, 24.0], [67.277603, 25.0], [68.8153, 25.0], [70.507401, 25.0], [71.013901, 52.0], [71.0662, 23.0], [72.993103, 76.0], [75.419601, 26.0], [75.736198, 27.0], [79.957497, 36.0], [85.0298, 61.0], [89.024902, 26.0], [94.126198, 27.0], [95.014397, 31.0], [101.024803, 51.0], [109.676498, 26.0], [113.025101, 168.0], [116.050903, 31.0], [127.966202, 27.0], [131.035797, 38.0], [142.174805, 27.0], [145.686493, 33.0], [158.595795, 25.0], [173.475693, 55.0], [183.105606, 29.0], [188.727798, 31.0], [193.036804, 374.0], [196.959305, 24.0], [208.695099, 25.0], [215.442902, 29.0], [238.479507, 27.0], [239.975494, 30.0], [243.8815, 95.0], [256.172394, 301.0], [261.892609, 83.0], [336.129913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"ADENOSINE 3',5'-DIPHOSPHATE\"\" (delta mass: 212.0083 Da; putative annotation: N/A; putative formula: C8N6O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "638.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS267:Person15_RBC_youth_NEG:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340865", "EXTRACTSCAN": "19326", "SCANS": "19326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0002910000-a2c009b209800ca49136"}, "peaks": [[197.1259, 34.0], [197.127899, 60.0], [197.130005, 70.0], [197.132095, 54.0], [197.134201, 25.0], [272.954315, 26.0], [272.957703, 28.0], [290.959412, 34.0], [290.963196, 67.0], [290.966888, 81.0], [290.970703, 67.0], [290.974396, 35.0], [328.030304, 37.0], [328.03479, 137.0], [328.039307, 266.0], [328.043793, 342.0], [328.048309, 308.0], [328.052704, 189.0], [328.05719, 69.0], [346.053894, 25.0], [346.058685, 24.0], [386.297485, 23.0], [407.993103, 23.0], [407.99939, 71.0], [408.005615, 120.0], [408.01181, 136.0], [408.018097, 110.0], [408.024292, 60.0], [425.998596, 70.0], [426.005188, 328.0], [426.011902, 713.0], [426.018494, 999.0], [426.025085, 978.0], [426.031799, 666.0], [426.038391, 288.0], [426.045105, 54.0], [484.041901, 27.0], [484.049896, 29.0], [502.966003, 26.0], [502.974487, 33.0], [502.983093, 28.0], [522.037781, 27.0], [522.046814, 28.0], [540.026672, 43.0], [540.036194, 101.0], [540.045715, 155.0], [540.055176, 167.0], [540.064697, 129.0], [540.074219, 68.0], [540.083679, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[[5-(4-Methoxyphenyl)-2-furyl]methylene]barbituric acid (delta mass: 135.9781 Da; putative annotation: N/A; putative formula: HN4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_507:scan:7927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340866", "EXTRACTSCAN": "19327", "SCANS": "19327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0709000000-0fa7dfda5e745c623477"}, "peaks": [[61.545101, 15.0], [67.048203, 14.0], [68.779099, 16.0], [84.9907, 25.0], [91.907997, 42.0], [112.985802, 183.0], [174.956894, 61.0], [199.093002, 634.0], [242.944397, 89.0], [280.77829, 17.0], [310.933289, 23.0], [311.040009, 13.0], [311.070587, 999.0], [335.702301, 15.0], [416.399811, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 506.1633 Da; putative annotation: N/A; putative formula: C27H30N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098472_n:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340867", "EXTRACTSCAN": "19328", "SCANS": "19328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05p9-6910100000-a877f2c24f59f44254e5"}, "peaks": [[59.012299, 542.0], [68.449799, 182.0], [71.012199, 264.0], [81.5411, 180.0], [89.022797, 999.0], [113.023003, 358.0], [117.313904, 240.0], [119.0336, 289.0], [125.022499, 468.0], [128.266205, 208.0], [131.069901, 466.0], [140.808594, 210.0], [159.897507, 205.0], [164.637604, 216.0], [179.056305, 524.0], [243.172501, 263.0], [254.810501, 230.0], [460.620697, 231.0], [488.59671, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-4-carbonitrile (delta mass: 131.9795 Da; putative annotation: N/A; putative formula: C4H5OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ58_neg_1:scan:2424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340868", "EXTRACTSCAN": "19329", "SCANS": "19329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1910000000-e085772562a954f7f6a1"}, "peaks": [[59.013, 11.0], [65.002296, 39.0], [66.010101, 42.0], [67.017799, 29.0], [81.0336, 18.0], [94.005203, 38.0], [109.028397, 19.0], [141.054901, 999.0], [151.003296, 14.0], [167.144608, 12.0], [185.045105, 181.0], [201.055801, 15.0], [225.180298, 14.0], [229.034607, 30.0], [229.052399, 24.0], [229.087097, 16.0], [229.123901, 16.0], [273.004791, 10.0], [273.041412, 30.0], [273.077393, 13.0], [273.109589, 10.0], [273.138885, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ64_neg_1:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340869", "EXTRACTSCAN": "19330", "SCANS": "19330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-6790000000-0fc330e254e3ac426939"}, "peaks": [[57.0336, 185.0], [59.012901, 295.0], [69.033798, 137.0], [71.012802, 231.0], [71.0494, 184.0], [72.992302, 306.0], [73.028603, 386.0], [80.964401, 220.0], [83.049202, 127.0], [85.028702, 243.0], [87.007797, 254.0], [87.044197, 151.0], [89.023598, 97.0], [96.959396, 101.0], [97.065102, 123.0], [99.007698, 115.0], [99.043999, 196.0], [101.023804, 142.0], [111.080704, 142.0], [113.023903, 154.0], [113.060097, 208.0], [115.039703, 173.0], [123.080704, 124.0], [125.059998, 147.0], [127.075302, 163.0], [129.054596, 129.0], [137.096695, 214.0], [139.039703, 120.0], [139.075195, 166.0], [139.112595, 230.0], [141.091797, 106.0], [143.034393, 113.0], [151.076096, 96.0], [153.054901, 117.0], [157.065598, 200.0], [165.092102, 406.0], [183.102097, 676.0], [209.081604, 178.0], [225.253204, 118.0], [225.273697, 199.0], [227.092499, 818.0], [237.807098, 102.0], [245.049606, 121.0], [245.081497, 125.0], [245.103302, 107.0], [245.128204, 109.0], [271.083405, 999.0], [289.040894, 118.0], [289.091705, 916.0], [289.128204, 587.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 152.0109 Da; putative annotation: Phloroglucinolcarboxylic acid; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:2980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340870", "EXTRACTSCAN": "19331", "SCANS": "19331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01c0-4923000000-feaddc4b5ae12962224f"}, "peaks": [[50.487999, 32.0], [55.448502, 39.0], [56.855499, 34.0], [57.229599, 34.0], [58.597698, 31.0], [59.0117, 37.0], [59.012901, 286.0], [62.207298, 40.0], [67.157204, 37.0], [67.590797, 35.0], [71.0131, 172.0], [71.2659, 37.0], [71.616898, 37.0], [82.211403, 41.0], [83.460197, 36.0], [84.853699, 38.0], [89.023903, 191.0], [101.0242, 119.0], [104.179199, 46.0], [112.985802, 59.0], [113.024101, 74.0], [116.906097, 42.0], [123.008698, 185.0], [125.0243, 157.0], [142.113297, 45.0], [144.663101, 44.0], [147.347595, 39.0], [151.003494, 456.0], [164.832794, 48.0], [169.014099, 999.0], [170.017502, 107.0], [181.194504, 40.0], [193.910995, 47.0], [197.366302, 44.0], [211.025208, 179.0], [242.025604, 43.0], [266.380005, 44.0], [271.04541, 239.0], [272.048492, 53.0], [284.201385, 44.0], [331.066895, 823.0], [331.247101, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 84.0209 Da; putative annotation: Succinic semialdehyde; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:2580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340871", "EXTRACTSCAN": "19332", "SCANS": "19332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-309b40d23dddfc4aab96"}, "peaks": [[53.391399, 84.0], [54.244701, 86.0], [55.0182, 85.0], [57.033901, 999.0], [59.013199, 625.0], [71.013199, 557.0], [73.0289, 196.0], [76.7696, 112.0], [85.029198, 266.0], [87.008202, 131.0], [99.008598, 112.0], [99.044998, 664.0], [101.024399, 501.0], [113.024399, 218.0], [129.137802, 104.0], [161.045807, 171.0], [192.942398, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 9.0446 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine90_Top10_NEG:scan:1675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340872", "EXTRACTSCAN": "19333", "SCANS": "19333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9750000000-bd7532b0a8d54a5254da"}, "peaks": [[57.033901, 199.0], [59.012901, 203.0], [59.013401, 224.0], [71.012604, 258.0], [71.0131, 433.0], [71.013702, 540.0], [71.014297, 398.0], [71.014801, 218.0], [72.991699, 173.0], [72.992302, 311.0], [72.992897, 429.0], [72.9935, 353.0], [72.994102, 204.0], [75.008301, 208.0], [75.008904, 196.0], [79.956802, 231.0], [79.957497, 248.0], [85.028702, 245.0], [85.029404, 335.0], [85.030197, 268.0], [87.007896, 172.0], [87.008698, 237.0], [87.009399, 194.0], [113.024399, 238.0], [113.025597, 202.0], [116.070503, 170.0], [116.071701, 251.0], [116.072899, 222.0], [122.058601, 180.0], [122.059898, 332.0], [122.061203, 468.0], [122.0625, 400.0], [122.063698, 238.0], [123.0429, 174.0], [123.044197, 306.0], [123.045502, 397.0], [123.046799, 303.0], [130.086807, 218.0], [130.088303, 206.0], [158.117203, 242.0], [158.119003, 249.0], [193.034805, 225.0], [193.037399, 201.0], [202.100403, 259.0], [202.103104, 584.0], [202.105804, 925.0], [202.108597, 999.0], [202.111298, 730.0], [202.113998, 443.0], [202.116699, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 100.9518 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2C:scan:2622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340873", "EXTRACTSCAN": "19334", "SCANS": "19334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-4900000000-a784fdf47afed479d464"}, "peaks": [[50.481602, 180.0], [51.5443, 167.0], [55.603199, 180.0], [69.169098, 159.0], [72.992699, 249.0], [85.028801, 345.0], [85.278503, 170.0], [85.890503, 195.0], [88.232903, 181.0], [92.908096, 198.0], [101.023598, 200.0], [103.003197, 243.0], [108.342796, 177.0], [113.023697, 524.0], [123.088898, 214.0], [131.034698, 354.0], [151.503204, 197.0], [151.671097, 203.0], [153.314301, 197.0], [173.457397, 545.0], [193.035507, 999.0], [195.494095, 203.0], [276.898407, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 164.048 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D4_NEG:scan:3572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340874", "EXTRACTSCAN": "19335", "SCANS": "19335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvk-3900000000-32e3ff70a7fe6f15efe1"}, "peaks": [[51.122601, 35.0], [52.842098, 29.0], [56.037201, 38.0], [56.8214, 34.0], [65.794601, 35.0], [67.176598, 37.0], [70.108002, 38.0], [71.013, 110.0], [72.902199, 41.0], [75.008301, 173.0], [85.0289, 477.0], [87.008003, 116.0], [89.023499, 52.0], [93.077202, 36.0], [95.013199, 305.0], [99.008003, 211.0], [101.026901, 35.0], [103.0028, 106.0], [113.023697, 999.0], [115.0028, 52.0], [117.0186, 104.0], [121.028503, 85.0], [126.040703, 34.0], [127.000397, 91.0], [129.018402, 105.0], [137.023499, 50.0], [150.031296, 848.0], [150.615601, 37.0], [163.964493, 39.0], [164.066101, 33.0], [165.054703, 539.0], [173.473801, 72.0], [175.023499, 143.0], [175.602905, 38.0], [177.038895, 49.0], [195.050095, 969.0], [198.632202, 35.0], [259.008789, 36.0], [314.322601, 37.0], [343.587402, 48.0], [359.095398, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 376.0527 Da; putative annotation: N/A; putative formula: C21H16N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SIR12b:scan:8304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340875", "EXTRACTSCAN": "19336", "SCANS": "19336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3461890000-0b75cbd58c2f6da37234"}, "peaks": [[51.676601, 28.0], [59.0121, 33.0], [61.6805, 41.0], [61.699799, 35.0], [71.012199, 69.0], [72.641197, 25.0], [80.963501, 221.0], [85.028198, 38.0], [87.007004, 26.0], [94.979202, 62.0], [99.007103, 25.0], [101.022697, 63.0], [113.022797, 43.0], [115.002098, 37.0], [125.023201, 23.0], [134.974106, 30.0], [135.043793, 27.0], [148.989899, 34.0], [152.984894, 40.0], [164.985001, 61.0], [165.017807, 27.0], [167.370895, 23.0], [167.820297, 30.0], [175.0233, 84.0], [179.033798, 212.0], [183.064697, 70.0], [193.048996, 30.0], [206.994904, 24.0], [207.065903, 28.0], [213.013504, 62.0], [221.045303, 128.0], [225.007095, 156.0], [245.385696, 25.0], [251.055603, 630.0], [255.233398, 41.0], [263.055206, 37.0], [281.003998, 124.0], [298.271515, 26.0], [306.460388, 27.0], [393.057098, 329.0], [405.055786, 241.0], [435.068787, 171.0], [443.088715, 31.0], [465.077606, 827.0], [477.080109, 152.0], [495.087799, 184.0], [527.931213, 26.0], [537.096985, 65.0], [555.109375, 999.0], [555.283997, 674.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 154.0649 Da; putative annotation: N/A; putative formula: C9H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S5-0803-NEG:scan:3659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340876", "EXTRACTSCAN": "19337", "SCANS": "19337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fs-9516000000-916ac63a97d414b86b8a"}, "peaks": [[78.958504, 759.0], [96.969803, 648.0], [111.019798, 182.0], [138.979202, 233.0], [150.981293, 320.0], [162.977005, 11.0], [164.027298, 43.0], [182.049393, 34.0], [192.989304, 106.0], [211.003403, 129.0], [280.020813, 149.0], [280.034912, 28.0], [323.030212, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 290.1006 Da; putative annotation: N/A; putative formula: C15H19N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340877", "EXTRACTSCAN": "19338", "SCANS": "19338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9410100000-106d28e9bdce62637aa7"}, "peaks": [[55.017899, 199.0], [59.012798, 706.0], [60.1119, 135.0], [71.012901, 999.0], [72.992104, 319.0], [73.028297, 205.0], [75.007698, 474.0], [83.012901, 300.0], [85.028603, 876.0], [87.007698, 728.0], [89.023399, 352.0], [96.959099, 983.0], [97.028297, 304.0], [99.007698, 328.0], [99.044197, 188.0], [101.023499, 402.0], [107.849602, 155.0], [109.028801, 187.0], [111.007797, 253.0], [113.0233, 910.0], [115.039001, 302.0], [117.0186, 206.0], [125.023003, 177.0], [127.039703, 359.0], [129.018204, 276.0], [131.033997, 201.0], [163.060699, 300.0], [221.830307, 714.0], [252.655106, 152.0], [321.331085, 161.0], [340.131287, 167.0], [471.134613, 794.0], [471.167603, 532.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 314.1574 Da; putative annotation: N/A; putative formula: C17H22N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:2196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340878", "EXTRACTSCAN": "19339", "SCANS": "19339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-2902300000-6b17878234fba63003b6"}, "peaks": [[56.722698, 96.0], [57.4039, 110.0], [59.0126, 157.0], [69.788101, 363.0], [71.012398, 271.0], [89.022697, 118.0], [91.497704, 85.0], [96.779602, 227.0], [98.316101, 96.0], [107.012199, 415.0], [108.020699, 460.0], [108.027298, 93.0], [109.028, 914.0], [118.542999, 91.0], [123.007004, 564.0], [124.014999, 159.0], [125.022797, 891.0], [138.030807, 213.0], [140.009796, 116.0], [151.002396, 122.0], [152.009903, 403.0], [153.017807, 407.0], [169.013107, 544.0], [197.225098, 114.0], [211.023697, 199.0], [271.045105, 317.0], [277.227203, 93.0], [313.055206, 266.0], [315.071899, 706.0], [371.133301, 306.0], [423.090302, 247.0], [460.356598, 104.0], [467.079803, 999.0], [467.123993, 699.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 53.0268 Da; putative annotation: N/A; putative formula: C3H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:3429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340879", "EXTRACTSCAN": "19340", "SCANS": "19340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9300000000-9fc1fec9eac8be6aa94d"}, "peaks": [[58.029099, 222.0], [58.029301, 351.0], [58.029499, 370.0], [58.029701, 243.0], [58.0299, 119.0], [59.013401, 159.0], [59.013599, 136.0], [69.034302, 138.0], [70.028999, 155.0], [70.029297, 276.0], [70.029602, 379.0], [70.0298, 316.0], [70.030098, 188.0], [71.013, 170.0], [71.013298, 331.0], [71.013496, 495.0], [71.013802, 465.0], [71.014099, 289.0], [71.014397, 127.0], [79.957001, 136.0], [79.957397, 147.0], [83.013603, 119.0], [83.014, 135.0], [84.044502, 121.0], [84.044899, 272.0], [84.045303, 438.0], [84.045601, 478.0], [84.045998, 323.0], [84.046402, 167.0], [87.007599, 138.0], [87.008003, 414.0], [87.0084, 719.0], [87.008797, 951.0], [87.009102, 757.0], [87.009499, 446.0], [87.009903, 153.0], [96.045197, 119.0], [96.045601, 126.0], [126.055099, 127.0], [126.055801, 191.0], [126.056503, 175.0], [128.033798, 369.0], [128.0345, 693.0], [128.035095, 999.0], [128.035797, 889.0], [128.036499, 545.0], [128.037201, 229.0], [170.044495, 131.0], [170.045593, 198.0], [170.0466, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 330.1465 Da; putative annotation: N/A; putative formula: C19H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340880", "EXTRACTSCAN": "19341", "SCANS": "19341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910000000-70b39fcf36435eb87813"}, "peaks": [[57.0336, 376.0], [59.012699, 833.0], [71.012703, 535.0], [72.992104, 520.0], [73.028503, 999.0], [75.007797, 348.0], [81.033203, 211.0], [83.012802, 270.0], [85.028603, 513.0], [87.007797, 519.0], [97.028297, 526.0], [97.999901, 194.0], [99.007698, 430.0], [99.0439, 299.0], [101.023598, 409.0], [108.043999, 215.0], [109.028702, 284.0], [109.064796, 309.0], [111.044502, 284.0], [112.984497, 404.0], [113.023399, 240.0], [115.0392, 193.0], [115.919899, 195.0], [116.927399, 296.0], [121.064796, 220.0], [123.044197, 433.0], [125.023102, 430.0], [125.060402, 331.0], [127.039001, 243.0], [137.060196, 354.0], [147.080399, 252.0], [151.039001, 206.0], [151.074799, 287.0], [163.075104, 226.0], [165.055099, 285.0], [165.090897, 202.0], [179.070602, 363.0], [187.075302, 209.0], [195.063904, 247.0], [199.076294, 202.0], [205.087799, 241.0], [225.949493, 421.0], [243.102707, 220.0], [255.104294, 220.0], [299.164612, 198.0], [311.128296, 202.0], [329.140015, 207.0], [431.177612, 195.0], [463.165192, 237.0], [463.201385, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340881", "EXTRACTSCAN": "19342", "SCANS": "19342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r6-7900000000-c64ba79cedbca1ca6327"}, "peaks": [[59.012501, 216.0], [72.007698, 350.0], [73.028099, 66.0], [82.028603, 14.0], [86.0233, 68.0], [91.799797, 21.0], [92.049202, 999.0], [112.002403, 14.0], [114.018402, 85.0], [116.049202, 761.0], [130.065094, 20.0], [136.0392, 42.0], [142.065002, 110.0], [144.080704, 33.0], [156.068298, 134.0], [156.080704, 12.0], [169.076096, 311.0], [170.060196, 18.0], [171.091705, 211.0], [171.105499, 11.0], [181.076508, 23.0], [188.070694, 140.0], [199.086899, 47.0], [215.081894, 99.0], [275.104309, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 44.0625 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020211_04:scan:1627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340882", "EXTRACTSCAN": "19343", "SCANS": "19343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0900000000-a13ee94a6558f4a1b5d7"}, "peaks": [[97.043602, 225.0], [109.040298, 41.0], [122.9916, 999.0], [129.070999, 11.0], [132.998795, 57.0], [135.010101, 348.0], [151.017899, 24.0], [151.924606, 24.0], [153.005295, 775.0], [169.072601, 16.0], [197.043396, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU092752 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 111.0055 Da; putative annotation: N/A; putative formula: C3HN3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_21RZM_BESC-258-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run525:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340883", "EXTRACTSCAN": "19344", "SCANS": "19344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0920000000-fa76e239a4cb6efab1da"}, "peaks": [[59.013699, 67.0], [71.013702, 19.0], [85.029297, 19.0], [95.013802, 21.0], [101.024399, 19.0], [108.021599, 393.0], [109.029503, 999.0], [109.033699, 11.0], [123.008797, 18.0], [147.8983, 13.0], [147.906204, 23.0], [147.914001, 31.0], [147.922699, 30.0], [147.931107, 22.0], [147.938995, 13.0], [147.946198, 11.0], [151.0401, 80.0], [153.018997, 19.0], [161.045593, 17.0], [163.039398, 11.0], [173.4991, 16.0], [193.050797, 11.0], [202.078796, 296.0], [202.096497, 22.0], [202.101105, 26.0], [203.056198, 58.0], [253.072205, 14.0], [271.082886, 10.0], [313.056885, 19.0], [313.091187, 35.0], [313.106506, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 268.0372 Da; putative annotation: N/A; putative formula: C15H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340884", "EXTRACTSCAN": "19345", "SCANS": "19345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-4931000000-b25a7d94b7d0360185b4"}, "peaks": [[71.012604, 952.0], [72.991798, 130.0], [73.028297, 244.0], [83.012497, 110.0], [85.028297, 372.0], [87.007599, 119.0], [89.023201, 804.0], [92.927696, 46.0], [99.9245, 164.0], [101.0233, 999.0], [103.039001, 51.0], [113.0233, 640.0], [115.919701, 186.0], [116.926903, 130.0], [119.033897, 314.0], [125.0233, 152.0], [128.033997, 104.0], [131.033707, 147.0], [143.033707, 133.0], [149.096207, 304.0], [152.010696, 214.0], [153.018005, 109.0], [153.090805, 298.0], [161.044601, 340.0], [163.111801, 111.0], [165.021698, 391.0], [167.106903, 810.0], [168.110397, 96.0], [178.998306, 121.0], [193.013702, 47.0], [199.849899, 85.0], [207.102005, 324.0], [209.117599, 124.0], [229.084, 52.0], [241.050003, 92.0], [243.160706, 97.0], [247.096603, 195.0], [259.06131, 672.0], [269.103394, 339.0], [283.059509, 112.0], [287.033997, 147.0], [287.057312, 131.0], [289.104614, 82.0], [301.072113, 53.0], [387.166595, 779.0], [388.170288, 344.0], [389.172607, 49.0], [409.147095, 77.0], [430.091797, 48.0], [431.134399, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 239.0825 Da; putative annotation: N/A; putative formula: C10H14N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_5_G:scan:2145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340885", "EXTRACTSCAN": "19346", "SCANS": "19346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-0f262ee24ff592613fda"}, "peaks": [[59.012299, 11.0], [116.927101, 17.0], [119.015602, 120.0], [134.059906, 249.0], [178.050095, 999.0], [179.054001, 22.0], [274.279785, 10.0], [313.434204, 10.0], [316.965698, 11.0], [398.259308, 13.0], [416.272888, 36.0], [417.269714, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 372.0831 Da; putative annotation: N/A; putative formula: C16H8N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample4_1332_SN_125MLNEG:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340886", "EXTRACTSCAN": "19347", "SCANS": "19347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-7914003000-dc55ab25bb3585d02a37"}, "peaks": [[55.590599, 245.0], [59.012901, 392.0], [63.474098, 235.0], [71.012802, 474.0], [89.0233, 475.0], [91.502403, 288.0], [101.023697, 447.0], [113.023598, 999.0], [113.127602, 255.0], [163.272202, 261.0], [178.6866, 256.0], [193.071396, 356.0], [224.874893, 541.0], [355.124786, 857.0], [371.076385, 298.0], [386.566711, 265.0], [674.335022, 333.0], [679.230286, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 35.9716 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_BA4_01_3246:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340887", "EXTRACTSCAN": "19348", "SCANS": "19348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0002900000-0f89b15f698d695f7304"}, "peaks": [[230.779297, 21.0], [311.133209, 125.0], [313.774994, 42.0], [371.139587, 78.0], [431.1698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 222.0923 Da; putative annotation: N/A; putative formula: C11H15N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:21_Schmitt_Kopplin_A15M_Neg_MS2_3_28_07_2021:scan:1878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340888", "EXTRACTSCAN": "19349", "SCANS": "19349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0061900000-e89ac97df03e26506401"}, "peaks": [[57.034599, 500.0], [139.040298, 500.0], [215.140594, 250.0], [216.085999, 250.0], [217.161407, 250.0], [218.114304, 250.0], [218.117294, 250.0], [221.085602, 250.0], [221.096207, 250.0], [224.124405, 250.0], [225.095505, 250.0], [226.094803, 250.0], [226.130096, 250.0], [228.112305, 250.0], [229.087402, 250.0], [230.089294, 250.0], [230.097, 250.0], [230.163605, 250.0], [235.092499, 250.0], [238.112396, 250.0], [239.106903, 250.0], [240.260193, 250.0], [241.119797, 250.0], [241.126099, 250.0], [241.130905, 250.0], [242.125397, 250.0], [242.128601, 250.0], [242.152405, 250.0], [243.104507, 250.0], [256.178802, 250.0], [274.15509, 500.0], [378.161194, 749.0], [380.148193, 749.0], [380.186005, 749.0], [424.088715, 500.0], [424.122314, 500.0], [424.126587, 500.0], [424.130707, 500.0], [424.134888, 999.0], [424.139191, 749.0], [424.143311, 500.0], [424.162292, 999.0], [424.166504, 999.0], [424.170685, 749.0], [424.172791, 749.0], [424.185394, 500.0], [424.193787, 500.0], [424.200104, 500.0], [424.20639, 500.0], [424.210602, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:1864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340889", "EXTRACTSCAN": "19350", "SCANS": "19350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0960000000-7117fb3a6759a19c84f9"}, "peaks": [[89.168503, 12.0], [121.840103, 12.0], [134.030106, 21.0], [134.035797, 42.0], [134.048203, 999.0], [135.051193, 17.0], [148.746902, 20.0], [173.546402, 86.0], [177.033905, 10.0], [200.966095, 13.0], [266.05899, 22.0], [266.09201, 792.0], [267.094513, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYROSINE (delta mass: 117.0473 Da; putative annotation: N/A; putative formula: C2H7N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_B_sub_4_1:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340890", "EXTRACTSCAN": "19351", "SCANS": "19351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0900000000-403fd8acf1929c679454"}, "peaks": [[59.014999, 44.0], [107.0373, 16.0], [108.040398, 11.0], [134.046906, 999.0], [135.049194, 960.0], [185.010895, 32.0], [241.213898, 28.0], [244.992096, 16.0], [266.090698, 25.0], [267.09259, 76.0], [327.19519, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 138.0684 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340891", "EXTRACTSCAN": "19352", "SCANS": "19352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-8914000000-929190aee10a54a96b93"}, "peaks": [[57.033699, 227.0], [59.012798, 644.0], [69.033798, 128.0], [71.012802, 349.0], [72.992203, 518.0], [73.028603, 469.0], [75.007797, 737.0], [83.049301, 176.0], [85.028503, 417.0], [87.007698, 420.0], [87.043999, 185.0], [89.023102, 149.0], [95.0495, 157.0], [97.028702, 296.0], [99.043999, 334.0], [101.0233, 322.0], [101.059799, 136.0], [109.028702, 211.0], [109.064796, 255.0], [111.044296, 340.0], [113.0233, 268.0], [113.060097, 182.0], [115.039299, 235.0], [121.064796, 131.0], [123.044098, 259.0], [123.080902, 140.0], [125.023399, 145.0], [125.059998, 309.0], [127.039299, 203.0], [135.044006, 189.0], [135.080795, 152.0], [137.060104, 314.0], [139.075394, 165.0], [149.060303, 182.0], [151.0755, 176.0], [153.055099, 175.0], [157.049698, 157.0], [162.054993, 126.0], [167.071701, 127.0], [179.071793, 131.0], [181.085999, 164.0], [193.084793, 157.0], [221.722, 388.0], [299.10611, 290.0], [331.127991, 262.0], [339.105804, 172.0], [339.146912, 262.0], [357.156494, 144.0], [375.114807, 960.0], [375.173187, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of adrenaline - 40.0 eV (delta mass: 52.9621 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P43:scan:12688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340892", "EXTRACTSCAN": "19353", "SCANS": "19353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0900000000-34ee4478701b5462b3f0"}, "peaks": [[123.053802, 127.0], [164.074799, 948.0], [167.144104, 127.0], [174.987106, 999.0], [211.753601, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 124.0526 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:2588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340893", "EXTRACTSCAN": "19354", "SCANS": "19354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9321000000-3245ced76182faf4a0de"}, "peaks": [[51.266701, 106.0], [53.125801, 117.0], [57.033199, 197.0], [59.012501, 879.0], [64.188599, 106.0], [71.012497, 739.0], [72.747498, 107.0], [72.991699, 851.0], [75.007301, 709.0], [79.955704, 160.0], [80.321297, 111.0], [85.028099, 986.0], [86.302101, 124.0], [87.007301, 428.0], [89.023102, 346.0], [95.012497, 169.0], [101.0233, 345.0], [103.002502, 307.0], [105.5578, 110.0], [112.677696, 114.0], [113.023102, 999.0], [123.043701, 280.0], [131.033401, 146.0], [139.154495, 130.0], [193.0336, 163.0], [204.698395, 130.0], [224.068497, 230.0], [235.552399, 137.0], [239.055801, 211.0], [239.091995, 930.0], [257.204315, 134.0], [292.12561, 129.0], [319.048706, 255.0], [319.102997, 554.0], [319.137604, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 482.1289 Da; putative annotation: N/A; putative formula: C20H34O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:12086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340894", "EXTRACTSCAN": "19355", "SCANS": "19355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9442000000-0d15a92b0ab7f2da9343"}, "peaks": [[51.5611, 114.0], [52.5177, 125.0], [53.723499, 129.0], [56.701099, 134.0], [57.853901, 153.0], [59.0131, 434.0], [61.9086, 143.0], [65.605499, 138.0], [67.927696, 136.0], [70.627602, 135.0], [71.013199, 526.0], [73.3573, 153.0], [82.212997, 139.0], [82.593697, 154.0], [85.752701, 147.0], [86.503098, 128.0], [89.024002, 813.0], [91.286598, 156.0], [91.913597, 343.0], [98.802002, 171.0], [101.0242, 541.0], [112.985603, 437.0], [119.034698, 248.0], [141.172607, 194.0], [168.848206, 157.0], [173.698593, 163.0], [179.056305, 219.0], [208.278793, 177.0], [211.133408, 191.0], [213.467407, 193.0], [264.1698, 165.0], [284.677399, 173.0], [285.064301, 190.0], [291.195709, 999.0], [321.183411, 172.0], [329.234711, 228.0], [339.948608, 185.0], [341.109192, 198.0], [363.049194, 184.0], [367.282288, 179.0], [421.985992, 178.0], [441.726105, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 278.2238 Da; putative annotation: N/A; putative formula: C18H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:12662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340895", "EXTRACTSCAN": "19356", "SCANS": "19356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9551101000-4085cf6a483c89becb73"}, "peaks": [[50.320801, 154.0], [54.879002, 175.0], [55.9436, 159.0], [59.0131, 410.0], [65.687202, 200.0], [66.824699, 171.0], [68.870201, 166.0], [69.9664, 206.0], [70.891098, 172.0], [71.0131, 378.0], [89.023903, 785.0], [89.340698, 174.0], [89.910896, 193.0], [91.690598, 200.0], [99.008301, 313.0], [101.024002, 366.0], [104.012199, 218.0], [109.808403, 192.0], [112.985298, 335.0], [113.024597, 434.0], [125.0242, 213.0], [158.048401, 212.0], [169.014008, 289.0], [246.282394, 210.0], [255.241302, 219.0], [260.265594, 211.0], [262.580505, 230.0], [269.792114, 242.0], [275.883789, 211.0], [295.2276, 999.0], [297.245697, 216.0], [337.23941, 277.0], [367.763306, 214.0], [466.771515, 242.0], [473.467804, 229.0], [488.878296, 249.0], [602.506714, 218.0], [610.333923, 227.0], [611.530212, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340896", "EXTRACTSCAN": "19357", "SCANS": "19357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072a-9400000000-fbc268336532195373a5"}, "peaks": [[50.084, 264.0], [59.013901, 996.0], [64.044403, 323.0], [71.013802, 493.0], [74.990997, 883.0], [78.9589, 999.0], [85.029602, 635.0], [89.0242, 396.0], [96.969803, 862.0], [99.462799, 326.0], [104.0177, 366.0], [117.070702, 379.0], [118.1605, 400.0], [129.516602, 418.0], [163.060699, 930.0], [181.579803, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 322.2503 Da; putative annotation: N/A; putative formula: C20H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:13515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340897", "EXTRACTSCAN": "19358", "SCANS": "19358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-7491100000-de467a1a53572de6d0b9"}, "peaks": [[51.516201, 66.0], [58.005299, 81.0], [58.141602, 60.0], [59.0131, 450.0], [61.543999, 62.0], [63.665199, 58.0], [69.343597, 59.0], [69.555801, 62.0], [69.971497, 72.0], [71.013199, 213.0], [73.0289, 340.0], [75.008202, 75.0], [79.299896, 61.0], [79.631599, 65.0], [80.787903, 61.0], [81.085602, 65.0], [83.013298, 66.0], [89.023903, 304.0], [89.3964, 73.0], [101.0242, 442.0], [102.004997, 77.0], [112.287598, 73.0], [113.024399, 138.0], [118.258499, 64.0], [118.379898, 66.0], [119.035103, 89.0], [130.944504, 70.0], [142.138596, 67.0], [148.917206, 77.0], [163.392197, 70.0], [186.2397, 79.0], [191.127594, 69.0], [199.930298, 69.0], [223.083893, 66.0], [235.830399, 80.0], [238.444, 71.0], [263.237488, 101.0], [275.237488, 205.0], [279.232391, 999.0], [280.235687, 228.0], [293.248505, 899.0], [294.252014, 250.0], [312.31189, 71.0], [315.277893, 96.0], [321.243591, 249.0], [351.254211, 90.0], [392.575012, 75.0], [471.346802, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 198.0743 Da; putative annotation: N/A; putative formula: C9H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:9860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340898", "EXTRACTSCAN": "19359", "SCANS": "19359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kn-6946300000-e262b4d4dd16a1c69460"}, "peaks": [[52.8307, 17.0], [55.726398, 15.0], [59.013199, 298.0], [62.385899, 14.0], [66.184799, 15.0], [71.013199, 172.0], [78.297302, 17.0], [83.049797, 385.0], [84.053101, 115.0], [85.029099, 43.0], [86.848503, 17.0], [89.024002, 281.0], [90.027397, 27.0], [93.034203, 45.0], [109.029503, 27.0], [112.370598, 18.0], [113.0243, 37.0], [115.920303, 23.0], [116.920799, 23.0], [121.029297, 40.0], [121.065598, 35.0], [125.024101, 36.0], [127.674004, 18.0], [130.943802, 21.0], [147.081802, 38.0], [149.0457, 23.0], [149.060593, 83.0], [169.014099, 81.0], [182.678894, 16.0], [189.091995, 658.0], [190.095306, 649.0], [191.098206, 73.0], [193.843704, 23.0], [205.087601, 25.0], [207.093796, 18.0], [209.628296, 16.0], [237.113098, 21.0], [259.094788, 20.0], [295.133789, 251.0], [296.137207, 509.0], [297.137695, 146.0], [300.998413, 29.0], [315.160187, 999.0], [316.163513, 249.0], [359.149414, 104.0], [381.131897, 27.0], [447.202209, 495.0], [448.204803, 171.0], [452.102386, 22.0], [470.084991, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 218.049 Da; putative annotation: N/A; putative formula: C7H6N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:3753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340899", "EXTRACTSCAN": "19360", "SCANS": "19360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-7921000000-0012bcb7ca26ce417b7c"}, "peaks": [[59.009701, 749.0], [61.981602, 250.0], [71.012802, 500.0], [83.0149, 500.0], [85.0271, 500.0], [87.008202, 999.0], [88.003403, 214.0], [88.753899, 214.0], [89.022797, 999.0], [89.752296, 214.0], [95.019897, 214.0], [97.023598, 214.0], [99.010498, 214.0], [101.023102, 250.0], [113.020103, 999.0], [117.017097, 214.0], [119.029404, 999.0], [125.0261, 214.0], [127.005997, 214.0], [128.007294, 214.0], [129.017395, 500.0], [130.993195, 250.0], [141.015305, 214.0], [143.031799, 214.0], [144.025208, 214.0], [144.9814, 214.0], [153.0159, 214.0], [156.530106, 214.0], [157.008698, 250.0], [159.026199, 214.0], [161.044098, 250.0], [165.029495, 214.0], [168.924805, 214.0], [169.0289, 214.0], [173.013306, 250.0], [177.038605, 250.0], [179.050705, 214.0], [187.035995, 214.0], [203.058304, 214.0], [204.969299, 214.0], [216.3358, 214.0], [217.005997, 749.0], [221.078506, 214.0], [247.045898, 214.0], [249.055695, 214.0], [258.964294, 214.0], [307.086304, 214.0], [309.029999, 214.0], [322.065796, 214.0], [397.146698, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 87.9832 Da; putative annotation: N/A; putative formula: CHN2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:2740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340900", "EXTRACTSCAN": "19361", "SCANS": "19361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbc-0390000000-126ee5818186082674a6"}, "peaks": [[82.952499, 29.0], [83.0485, 17.0], [84.949402, 14.0], [116.016098, 35.0], [130.0858, 88.0], [138.054596, 29.0], [152.070602, 13.0], [153.000198, 31.0], [159.044098, 25.0], [161.059601, 17.0], [167.016296, 15.0], [168.024002, 22.0], [175.075104, 27.0], [177.0215, 17.0], [178.007904, 12.0], [180.024002, 31.0], [181.032104, 13.0], [189.037399, 17.0], [190.034302, 28.0], [191.0159, 12.0], [192.0242, 101.0], [193.031906, 439.0], [195.047897, 11.0], [197.117996, 13.0], [201.054703, 41.0], [202.062698, 21.0], [207.047806, 326.0], [208.055695, 97.0], [217.086304, 57.0], [218.094299, 40.0], [223.079193, 26.0], [224.023697, 29.0], [232.055801, 15.0], [233.063004, 15.0], [235.043106, 187.0], [249.057693, 15.0], [250.066803, 697.0], [265.090393, 999.0], [309.084503, 14.0], [309.144409, 65.0], [353.071808, 27.0], [353.199005, 15.0], [353.234009, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 218.0598 Da; putative annotation: N/A; putative formula: C13H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:010_QC:scan:1708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340901", "EXTRACTSCAN": "19362", "SCANS": "19362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aos-1946000000-a2072bfbec0019556855"}, "peaks": [[56.7841, 35.0], [56.786701, 37.0], [66.044601, 37.0], [71.014, 145.0], [85.0103, 128.0], [85.029602, 51.0], [95.013802, 36.0], [101.024498, 45.0], [108.002296, 33.0], [113.024399, 664.0], [114.517303, 33.0], [115.020699, 74.0], [125.024696, 63.0], [127.020897, 39.0], [130.093994, 35.0], [130.550705, 33.0], [133.611404, 36.0], [133.6194, 35.0], [145.031204, 572.0], [145.098404, 35.0], [157.031296, 239.0], [161.126404, 41.0], [169.031204, 73.0], [180.791, 35.0], [187.041794, 527.0], [187.1091, 122.0], [194.135101, 39.0], [197.617996, 43.0], [205.052597, 219.0], [213.363693, 42.0], [213.374207, 107.0], [217.0522, 271.0], [232.974899, 45.0], [232.987396, 46.0], [247.063095, 462.0], [277.073395, 283.0], [303.52771, 39.0], [307.084106, 874.0], [367.105408, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,3`-Biphenol (delta mass: 6.4392 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S062:scan:17064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340902", "EXTRACTSCAN": "19363", "SCANS": "19363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-1a57cac8653236a97600"}, "peaks": [[183.041595, 181.0], [184.050293, 181.0], [185.064194, 999.0], [185.120697, 135.0], [191.107697, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309375 Caffeic acid hexoside (delta mass: 116.0104 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-03-ESIneg_01_30826:scan:1459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340903", "EXTRACTSCAN": "19364", "SCANS": "19364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-0904000000-a296f163c1cd8898b3f3"}, "peaks": [[112.987099, 39.0], [115.004303, 74.0], [115.018501, 47.0], [117.316399, 18.0], [133.014206, 182.0], [133.030197, 46.0], [134.019897, 28.0], [134.972794, 21.0], [135.045593, 836.0], [135.121796, 21.0], [135.134903, 41.0], [135.285599, 50.0], [135.350494, 41.0], [135.494995, 48.0], [135.547699, 32.0], [136.002396, 30.0], [136.0495, 90.0], [136.689102, 31.0], [137.271698, 28.0], [178.939606, 20.0], [179.0354, 999.0], [179.101501, 52.0], [179.191696, 25.0], [179.424606, 34.0], [179.446594, 27.0], [179.510605, 24.0], [179.6866, 41.0], [179.722397, 25.0], [179.747604, 38.0], [180.037094, 60.0], [180.9095, 54.0], [185.691193, 21.0], [245.083405, 54.0], [336.208405, 51.0], [340.933685, 68.0], [341.057587, 31.0], [341.089111, 885.0], [341.119904, 26.0], [341.33609, 24.0], [341.399811, 24.0], [341.487305, 52.0], [341.626007, 34.0], [342.0914, 92.0], [342.634888, 26.0], [343.097198, 34.0], [343.53241, 21.0], [346.574707, 18.0], [347.973694, 35.0], [411.189392, 34.0], [440.354706, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 334.1502 Da; putative annotation: N/A; putative formula: C13H18N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:BLANK-_1:scan:2621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340904", "EXTRACTSCAN": "19365", "SCANS": "19365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-0809001000-faa9389a097c36b45621"}, "peaks": [[79.957603, 13.0], [119.051003, 32.0], [155.988693, 10.0], [170.005096, 28.0], [183.012299, 999.0], [184.018097, 40.0], [197.028595, 64.0], [225.060806, 14.0], [239.075699, 13.0], [297.154205, 57.0], [311.166687, 539.0], [311.205811, 13.0], [312.170502, 31.0], [325.184692, 576.0], [326.185089, 35.0], [339.202515, 64.0], [659.334595, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 946.4782 Da; putative annotation: N/A; putative formula: C60H62N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1107.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340905", "EXTRACTSCAN": "19366", "SCANS": "19366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000010-2022f51211f694b6b5ea"}, "peaks": [[83.012703, 55.0], [84.614502, 40.0], [85.028397, 218.0], [89.023499, 540.0], [89.635696, 42.0], [95.012604, 90.0], [97.028198, 47.0], [101.023399, 455.0], [113.023399, 826.0], [119.034302, 70.0], [124.015602, 85.0], [125.0233, 75.0], [126.903999, 221.0], [131.0336, 107.0], [134.537201, 42.0], [143.034103, 182.0], [145.454697, 42.0], [149.044998, 72.0], [161.044907, 999.0], [179.055298, 122.0], [225.170395, 89.0], [247.165298, 47.0], [266.033295, 55.0], [288.410889, 45.0], [323.098907, 55.0], [480.734589, 54.0], [857.455688, 245.0], [899.492676, 334.0], [1019.499207, 71.0], [1061.560547, 61.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 458.1942 Da; putative annotation: N/A; putative formula: C25H30O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_G2:scan:1033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340906", "EXTRACTSCAN": "19367", "SCANS": "19367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-0907000000-439da4361f6df4bf4110"}, "peaks": [[53.2901, 16.0], [59.013199, 28.0], [60.967098, 13.0], [68.331902, 18.0], [71.013496, 70.0], [71.049599, 43.0], [83.013802, 22.0], [99.008698, 19.0], [101.0243, 43.0], [101.060799, 261.0], [110.628502, 15.0], [113.024399, 45.0], [121.029701, 38.0], [122.041801, 16.0], [136.988907, 20.0], [137.024307, 81.0], [138.032501, 68.0], [143.430298, 17.0], [153.055603, 161.0], [153.512894, 17.0], [166.998703, 17.0], [181.014297, 100.0], [182.022202, 216.0], [183.030502, 79.0], [192.042801, 21.0], [196.037994, 42.0], [197.0457, 984.0], [199.076599, 36.0], [211.061707, 16.0], [222.089905, 26.0], [225.041901, 25.0], [237.042496, 24.0], [255.103104, 27.0], [286.690796, 21.0], [313.144806, 999.0], [326.064209, 155.0], [341.087799, 671.0], [341.128113, 34.0], [655.238708, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 17.8647 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.905000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_18:scan:6384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340907", "EXTRACTSCAN": "19368", "SCANS": "19368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-3900000000-5f2bcce19b3501854c68"}, "peaks": [[57.033401, 22.0], [59.012699, 60.0], [71.012703, 33.0], [75.007599, 329.0], [85.028397, 18.0], [87.007698, 43.0], [89.0233, 62.0], [99.007698, 48.0], [101.023399, 11.0], [111.007698, 14.0], [129.018295, 116.0], [141.018295, 21.0], [159.0289, 28.0], [176.894501, 42.0], [177.039597, 244.0], [194.905197, 79.0], [195.050293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (delta mass: 8.9444 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.902000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_30_PJ73:scan:19955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340908", "EXTRACTSCAN": "19369", "SCANS": "19369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-6910000000-e7e489ead532f13953ce"}, "peaks": [[52.7948, 277.0], [52.7953, 411.0], [52.795799, 428.0], [52.7962, 312.0], [56.285599, 196.0], [56.286098, 339.0], [56.286598, 398.0], [56.287102, 324.0], [60.572399, 243.0], [60.573002, 352.0], [60.573502, 391.0], [60.5741, 336.0], [60.574699, 215.0], [61.142399, 230.0], [61.143002, 363.0], [61.1436, 412.0], [61.1441, 335.0], [61.144699, 179.0], [75.375603, 310.0], [75.376404, 380.0], [75.377197, 311.0], [101.946503, 317.0], [101.947701, 386.0], [101.948898, 326.0], [101.950203, 189.0], [164.891495, 399.0], [164.894104, 817.0], [164.896606, 999.0], [164.8992, 695.0], [164.901703, 320.0], [176.853699, 286.0], [176.856506, 514.0], [176.859299, 632.0], [176.862198, 563.0], [176.865005, 360.0], [182.293198, 198.0], [182.296097, 331.0], [182.299103, 397.0], [182.302002, 360.0], [182.304993, 245.0], [199.9487, 198.0], [199.952103, 337.0], [199.955505, 384.0], [199.958893, 317.0], [199.962296, 193.0], [209.1483, 267.0], [209.151901, 416.0], [209.155502, 461.0], [209.159195, 379.0], [209.162796, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Tyr (delta mass: 164.0458 Da; putative annotation: N/A; putative formula: C3H9N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:1300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340909", "EXTRACTSCAN": "19370", "SCANS": "19370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-acedab64be896de71e09"}, "peaks": [[109.041901, 52.0], [119.050102, 27.0], [127.050903, 181.0], [130.089798, 14.0], [163.044098, 11.0], [180.062103, 18.0], [181.053497, 32.0], [185.058304, 36.0], [227.103607, 22.0], [227.112503, 14.0], [245.1185, 17.0], [247.109497, 135.0], [290.171997, 20.0], [291.097687, 999.0], [325.132812, 11.0], [429.202301, 19.0], [473.125305, 47.0], [473.217499, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 547.5306 Da; putative annotation: N/A; putative formula: C32H65N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:662_SPC-WM_n:scan:4880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340910", "EXTRACTSCAN": "19371", "SCANS": "19371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gwr-5922000000-69bfe11cb505381f9037"}, "peaks": [[78.763802, 115.0], [85.028198, 109.0], [87.008003, 139.0], [89.023697, 999.0], [95.013, 122.0], [96.014297, 102.0], [96.817398, 119.0], [101.023598, 863.0], [110.209503, 130.0], [113.023697, 670.0], [119.034203, 354.0], [131.033493, 175.0], [143.0336, 160.0], [161.044693, 107.0], [178.883896, 118.0], [179.054306, 176.0], [196.894302, 233.0], [208.5336, 105.0], [208.556396, 100.0], [247.724503, 104.0], [281.248199, 317.0], [283.264313, 296.0], [305.039886, 381.0], [308.296387, 172.0], [382.85791, 119.0], [564.526672, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 631.627 Da; putative annotation: N/A; putative formula: C42H81NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "972.736000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:8054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340911", "EXTRACTSCAN": "19372", "SCANS": "19372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmr-3901000000-a4716b60866adef13f93"}, "peaks": [[85.028099, 140.0], [89.023697, 929.0], [97.510902, 127.0], [101.023499, 999.0], [113.023697, 801.0], [119.033997, 404.0], [143.033096, 218.0], [161.0457, 167.0], [162.666306, 116.0], [162.973999, 124.0], [166.999298, 123.0], [173.999695, 118.0], [179.054901, 228.0], [221.066299, 134.0], [305.058899, 276.0], [348.624115, 141.0], [392.390411, 164.0], [519.010925, 167.0], [591.261902, 165.0], [648.626587, 241.0], [966.043274, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 488.3146 Da; putative annotation: N/A; putative formula: C30H48OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340912", "EXTRACTSCAN": "19373", "SCANS": "19373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y7-9600010000-a7ecb5c2cf6314c529e7"}, "peaks": [[57.0336, 202.0], [59.012798, 352.0], [68.994598, 70.0], [69.033699, 149.0], [71.012703, 356.0], [72.991997, 309.0], [73.028503, 309.0], [75.007797, 118.0], [83.049202, 143.0], [85.028503, 710.0], [87.007698, 244.0], [87.044296, 219.0], [89.023499, 92.0], [95.012901, 187.0], [95.049698, 67.0], [97.028503, 270.0], [97.064499, 72.0], [99.007797, 963.0], [99.044197, 269.0], [101.023399, 182.0], [109.0653, 67.0], [111.007698, 106.0], [112.984596, 321.0], [113.0233, 529.0], [115.0392, 68.0], [117.0186, 90.0], [121.065102, 70.0], [123.0084, 97.0], [123.044701, 61.0], [123.080704, 59.0], [125.0597, 70.0], [125.096497, 59.0], [127.039001, 73.0], [131.033905, 88.0], [135.043701, 59.0], [135.081299, 59.0], [137.059692, 93.0], [139.075806, 83.0], [141.018402, 999.0], [153.091293, 65.0], [159.0289, 180.0], [177.127197, 66.0], [179.108002, 61.0], [193.123199, 71.0], [220.271896, 207.0], [291.159912, 76.0], [351.2164, 61.0], [503.303406, 388.0], [504.30661, 118.0], [505.315704, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 454.1719 Da; putative annotation: N/A; putative formula: C17H31N2O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "994.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtM343L-10132018-3:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340913", "EXTRACTSCAN": "19374", "SCANS": "19374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0001090000-2c25484444406a592e7a"}, "peaks": [[134.052505, 16.0], [158.924393, 50.0], [272.962006, 50.0], [328.051208, 67.0], [329.062012, 16.0], [346.062195, 33.0], [387.205505, 16.0], [408.017395, 41.0], [408.998901, 16.0], [426.019501, 25.0], [540.05542, 999.0], [541.04657, 143.0], [662.084778, 25.0], [663.11322, 16.0], [933.157471, 16.0], [994.142273, 59.0], [994.68103, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 179.0663 Da; putative annotation: N/A; putative formula: C4H5N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340914", "EXTRACTSCAN": "19375", "SCANS": "19375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9811000000-f6363f148180b650f572"}, "peaks": [[51.8671, 172.0], [59.012402, 842.0], [71.012299, 343.0], [72.991402, 402.0], [75.007401, 350.0], [75.067596, 189.0], [85.028, 975.0], [86.031502, 228.0], [89.022797, 250.0], [95.0121, 320.0], [112.887199, 204.0], [113.023102, 609.0], [114.026703, 256.0], [136.050705, 256.0], [153.182999, 201.0], [155.884399, 232.0], [160.847794, 236.0], [195.065308, 689.0], [196.068695, 999.0], [211.586899, 249.0], [230.592499, 232.0], [340.693207, 234.0], [353.748596, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 177.958 Da; putative annotation: N/A; putative formula: C5H6OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:4091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340915", "EXTRACTSCAN": "19376", "SCANS": "19376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059l-9124000000-7f444647b62cf9f8db66"}, "peaks": [[57.0331, 243.0], [59.012501, 723.0], [64.191803, 177.0], [71.012398, 678.0], [71.322998, 220.0], [71.672096, 235.0], [71.675598, 345.0], [72.991898, 210.0], [73.028397, 222.0], [83.012299, 212.0], [89.022697, 245.0], [97.0644, 251.0], [105.637199, 235.0], [151.040604, 210.0], [176.621902, 189.0], [209.070007, 254.0], [217.008499, 603.0], [341.109589, 714.0], [387.203186, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 136.8725 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.897000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P20_C12_30844_12_G3_Neg_yes:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340916", "EXTRACTSCAN": "19377", "SCANS": "19377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-6900000000-a7101681f2a6df435d1c"}, "peaks": [[59.013599, 473.0], [68.995796, 40.0], [71.013802, 354.0], [72.993103, 26.0], [85.029503, 37.0], [87.008698, 32.0], [87.925201, 76.0], [88.9879, 40.0], [89.024399, 999.0], [90.027702, 39.0], [92.919998, 29.0], [92.928001, 85.0], [96.922096, 33.0], [96.959999, 290.0], [98.956001, 64.0], [101.024498, 207.0], [103.920197, 27.0], [112.985497, 136.0], [113.024399, 131.0], [115.040001, 100.0], [119.034897, 123.0], [122.894203, 185.0], [123.902, 207.0], [123.946899, 27.0], [124.891296, 27.0], [125.899399, 27.0], [128.900696, 56.0], [131.012604, 90.0], [136.909897, 80.0], [141.912598, 421.0], [143.035507, 24.0], [143.909393, 51.0], [152.917496, 108.0], [156.895493, 229.0], [156.915207, 202.0], [157.011795, 187.0], [158.892197, 52.0], [158.934998, 27.0], [167.034897, 23.0], [168.028107, 44.0], [178.897507, 95.0], [179.056305, 49.0], [180.912598, 541.0], [183.114594, 35.0], [187.873001, 59.0], [188.854095, 53.0], [189.869293, 35.0], [190.852707, 27.0], [194.933594, 23.0], [225.819595, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ozagrel (delta mass: 16.0214 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340917", "EXTRACTSCAN": "19378", "SCANS": "19378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0930000000-9b5b5b8609d6671ef34d"}, "peaks": [[142.071701, 23.0], [155.088196, 96.0], [182.0672, 98.0], [183.081497, 999.0], [184.0849, 98.0], [199.112793, 34.0], [227.072998, 591.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 180.0412 Da; putative annotation: N/A; putative formula: C3H9N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096983_n:scan:1483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340918", "EXTRACTSCAN": "19379", "SCANS": "19379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3931000000-18f887d55e4c896da17c"}, "peaks": [[51.840801, 71.0], [51.899101, 68.0], [55.986099, 69.0], [59.012299, 375.0], [62.874802, 64.0], [67.670601, 67.0], [71.0121, 80.0], [77.599899, 72.0], [79.501099, 87.0], [84.007797, 90.0], [99.043602, 81.0], [100.891998, 71.0], [101.015999, 80.0], [101.022301, 119.0], [116.975601, 72.0], [121.028, 83.0], [125.0951, 188.0], [125.721001, 71.0], [127.049301, 103.0], [145.086105, 201.0], [153.054794, 222.0], [169.085693, 275.0], [185.056396, 87.0], [187.096802, 103.0], [189.138901, 87.0], [197.0448, 999.0], [209.079803, 93.0], [222.124405, 84.0], [299.165894, 863.0], [341.088593, 411.0], [425.259888, 151.0], [591.928589, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 350.1 Da; putative annotation: 5-O-Feruloylquinic acid; putative formula: C17H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340919", "EXTRACTSCAN": "19380", "SCANS": "19380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1902010000-f9dabe577a64a62b54d8"}, "peaks": [[59.013599, 28.0], [60.3507, 12.0], [71.013603, 20.0], [75.0084, 18.0], [85.029404, 54.0], [87.008301, 14.0], [95.013603, 21.0], [99.008698, 26.0], [103.003601, 20.0], [113.024399, 276.0], [117.019203, 16.0], [129.019104, 16.0], [134.037003, 22.0], [149.061203, 14.0], [155.034698, 23.0], [157.014694, 13.0], [173.045303, 74.0], [175.024902, 71.0], [178.026993, 23.0], [193.050507, 999.0], [367.103394, 319.0], [369.082214, 151.0], [543.13562, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 162.0529 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:1218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340920", "EXTRACTSCAN": "19381", "SCANS": "19381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9663000000-d6ffb4761f89cce5b975"}, "peaks": [[51.930698, 22.0], [59.013401, 39.0], [60.7784, 23.0], [71.013603, 93.0], [73.029404, 50.0], [75.008598, 999.0], [75.013, 44.0], [79.957001, 24.0], [89.024002, 64.0], [93.357002, 27.0], [101.0243, 245.0], [101.252403, 25.0], [113.024002, 138.0], [117.019302, 351.0], [152.987198, 32.0], [161.045502, 115.0], [187.406296, 29.0], [208.010193, 28.0], [219.051193, 229.0], [226.866898, 27.0], [237.061493, 167.0], [252.522202, 27.0], [267.107391, 39.0], [279.071899, 411.0], [321.082214, 149.0], [339.092896, 254.0], [364.486389, 39.0], [399.110413, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 568.2319 Da; putative annotation: N/A; putative formula: C42H33P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340921", "EXTRACTSCAN": "19382", "SCANS": "19382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-2900010200-04d57bb6ccb2b0dbcdfd"}, "peaks": [[59.012402, 175.0], [71.012398, 251.0], [72.991898, 28.0], [73.028397, 38.0], [85.028, 48.0], [89.022797, 362.0], [101.023102, 250.0], [104.658897, 21.0], [113.023102, 180.0], [119.0336, 151.0], [131.0336, 33.0], [143.033997, 77.0], [149.022995, 51.0], [149.059799, 33.0], [150.031403, 140.0], [161.044205, 75.0], [162.031204, 35.0], [164.047302, 31.0], [165.054596, 999.0], [173.742096, 23.0], [177.054504, 86.0], [179.055496, 227.0], [180.042007, 44.0], [188.155396, 22.0], [195.065399, 596.0], [204.259903, 22.0], [218.185898, 26.0], [252.913406, 23.0], [343.119904, 24.0], [356.127686, 32.0], [359.148285, 131.0], [371.149994, 117.0], [382.626892, 23.0], [507.202606, 27.0], [518.181213, 57.0], [519.201477, 63.0], [521.201294, 246.0], [533.204712, 204.0], [537.213623, 74.0], [669.257202, 36.0], [681.256714, 52.0], [699.264282, 178.0], [747.28833, 848.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 762.4412 Da; putative annotation: N/A; putative formula: C42H66O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340922", "EXTRACTSCAN": "19383", "SCANS": "19383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ila-3931000000-dda1f6af0fb534d1b87d"}, "peaks": [[65.910103, 18.0], [67.6213, 131.0], [68.919899, 18.0], [70.845901, 21.0], [71.008797, 22.0], [71.012604, 366.0], [71.092102, 16.0], [85.028397, 97.0], [87.0075, 19.0], [89.023102, 770.0], [99.007896, 21.0], [101.023003, 103.0], [101.059601, 699.0], [103.5942, 17.0], [113.023201, 667.0], [119.0336, 33.0], [125.0233, 17.0], [125.834801, 16.0], [131.033905, 649.0], [143.069504, 20.0], [149.044601, 999.0], [155.033905, 25.0], [161.044098, 83.0], [191.055496, 517.0], [197.081406, 34.0], [203.055206, 46.0], [215.091904, 88.0], [221.065796, 31.0], [233.066605, 446.0], [233.101807, 38.0], [245.065598, 54.0], [251.112503, 45.0], [253.2173, 168.0], [263.077698, 440.0], [263.116486, 23.0], [264.854614, 18.0], [275.086487, 16.0], [275.113098, 99.0], [293.087585, 168.0], [293.120911, 29.0], [317.124115, 53.0], [347.133698, 52.0], [365.145203, 343.0], [395.156189, 79.0], [499.332611, 38.0], [529.302429, 68.0], [601.398376, 36.0], [631.372498, 97.0], [649.379883, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 80.0054 Da; putative annotation: N/A; putative formula: C8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDB_n_BLK_50MeOH_06_2:scan:1489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340923", "EXTRACTSCAN": "19384", "SCANS": "19384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-5294000000-36d6327458dc139f7eb5"}, "peaks": [[50.366199, 174.0], [51.956799, 189.0], [67.462196, 190.0], [72.826103, 247.0], [94.058701, 201.0], [127.099503, 212.0], [169.347595, 203.0], [254.985306, 999.0], [270.41449, 220.0], [278.98819, 279.0], [284.53421, 214.0], [315.01001, 255.0], [328.431, 215.0], [358.996307, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 774.2434 Da; putative annotation: N/A; putative formula: C44H42N2O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340924", "EXTRACTSCAN": "19385", "SCANS": "19385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-4921100000-af37be10a68057e8eaf9"}, "peaks": [[71.012802, 501.0], [73.028503, 208.0], [75.8452, 167.0], [85.028603, 230.0], [86.303497, 173.0], [89.023499, 380.0], [95.153999, 151.0], [101.023499, 609.0], [113.023399, 999.0], [128.034103, 263.0], [131.034393, 726.0], [131.070404, 224.0], [149.044296, 310.0], [180.634705, 157.0], [223.6642, 218.0], [245.0681, 245.0], [263.075806, 288.0], [327.656891, 190.0], [338.750092, 168.0], [395.120392, 306.0], [467.140503, 427.0], [527.164795, 326.0], [724.547791, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 250.0691 Da; putative annotation: N/A; putative formula: C9H14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340925", "EXTRACTSCAN": "19386", "SCANS": "19386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pwi-6902000000-1828eb50ba3ae43d1acd"}, "peaks": [[58.833099, 202.0], [59.012798, 840.0], [63.176201, 256.0], [71.012802, 498.0], [86.571198, 212.0], [89.0233, 611.0], [97.979103, 208.0], [101.0233, 534.0], [101.7136, 215.0], [115.633698, 230.0], [116.927498, 999.0], [129.279602, 210.0], [131.033798, 271.0], [155.035904, 244.0], [163.888901, 211.0], [164.969894, 221.0], [184.695801, 276.0], [187.138397, 248.0], [304.571014, 261.0], [306.194214, 349.0], [383.361511, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 42.0184 Da; putative annotation: N/A; putative formula: CH2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_CordSerum:scan:3705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340926", "EXTRACTSCAN": "19387", "SCANS": "19387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2790000000-6bda0ad722cdf260e858"}, "peaks": [[54.542099, 43.0], [54.811699, 39.0], [56.4506, 38.0], [66.009598, 150.0], [67.269699, 52.0], [80.916603, 105.0], [157.041199, 175.0], [170.025101, 158.0], [184.051498, 999.0], [187.051102, 54.0], [211.062195, 249.0], [212.047104, 228.0], [213.030502, 929.0], [213.569901, 53.0], [226.184799, 59.0], [254.966293, 63.0], [255.083206, 85.0], [255.233002, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 350.2453 Da; putative annotation: N/A; putative formula: C21H34O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:12123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340927", "EXTRACTSCAN": "19388", "SCANS": "19388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-6900000000-7c05ed851a8c2ca34720"}, "peaks": [[52.1595, 207.0], [53.5989, 207.0], [56.334499, 177.0], [58.1427, 171.0], [59.013, 894.0], [61.987499, 221.0], [66.127502, 186.0], [71.0131, 916.0], [75.397499, 173.0], [79.303596, 168.0], [82.658997, 189.0], [82.720802, 166.0], [82.730202, 237.0], [84.313202, 185.0], [85.429703, 186.0], [86.9739, 196.0], [89.024002, 999.0], [91.617203, 178.0], [101.024101, 600.0], [101.726799, 196.0], [102.801201, 205.0], [102.948601, 200.0], [112.985703, 575.0], [113.024399, 510.0], [116.696404, 220.0], [119.034897, 444.0], [129.651306, 196.0], [137.076706, 198.0], [145.275803, 238.0], [145.582001, 175.0], [146.938507, 344.0], [147.749893, 186.0], [149.3535, 188.0], [157.472305, 199.0], [160.391098, 212.0], [165.770599, 213.0], [169.014206, 297.0], [174.9561, 504.0], [179.056198, 385.0], [181.037506, 216.0], [183.138702, 239.0], [189.556702, 236.0], [190.928207, 698.0], [234.848297, 209.0], [291.196594, 280.0], [306.188995, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 338.2215 Da; putative annotation: N/A; putative formula: C19H34N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_35:scan:42498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340928", "EXTRACTSCAN": "19389", "SCANS": "19389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0000900000-df7ff438448e11948a7f"}, "peaks": [[284.116089, 456.0], [355.2211, 916.0], [355.242004, 378.0], [359.244995, 580.0], [401.055115, 248.0], [401.22699, 590.0], [401.239685, 476.0], [401.246094, 564.0], [401.902008, 274.0], [403.240814, 487.0], [403.247192, 564.0], [403.537598, 67.0], [404.214508, 67.0], [417.258209, 502.0], [417.813293, 52.0], [418.183594, 409.0], [430.89801, 388.0], [445.219696, 290.0], [445.236511, 481.0], [445.249908, 202.0], [445.253204, 833.0], [445.256592, 83.0], [446.236115, 440.0], [446.249512, 492.0], [446.262909, 518.0], [446.518005, 129.0], [447.0755, 305.0], [447.226715, 978.0], [447.230103, 616.0], [447.233398, 518.0], [447.233398, 714.0], [447.236786, 342.0], [447.240112, 487.0], [447.253601, 518.0], [448.753387, 52.0], [451.362213, 114.0], [463.243286, 150.0], [463.250092, 580.0], [464.24231, 999.0], [490.229492, 471.0], [490.880493, 378.0], [491.236115, 709.0], [491.239594, 207.0], [491.239594, 600.0], [491.250214, 424.0], [491.250214, 533.0], [491.260712, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 820.4106 Da; putative annotation: N/A; putative formula: C40H60N4O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.467000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:12915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340929", "EXTRACTSCAN": "19390", "SCANS": "19390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-7921010000-3dfa67ed3947a45904aa"}, "peaks": [[52.767601, 159.0], [59.0131, 382.0], [66.427498, 180.0], [71.013298, 384.0], [71.196503, 186.0], [75.520897, 222.0], [78.576103, 188.0], [89.024002, 927.0], [91.914001, 435.0], [101.0242, 999.0], [104.775803, 197.0], [110.566101, 191.0], [112.985497, 262.0], [116.701797, 200.0], [119.034897, 264.0], [125.024399, 449.0], [131.162094, 214.0], [139.399902, 215.0], [143.035095, 238.0], [153.9767, 207.0], [161.045502, 265.0], [212.269394, 219.0], [221.066696, 229.0], [234.2276, 204.0], [266.547302, 240.0], [268.215698, 220.0], [332.856598, 208.0], [387.149414, 247.0], [453.709595, 221.0], [554.705383, 260.0], [562.005127, 225.0], [581.73407, 231.0], [604.741272, 234.0], [752.882996, 293.0], [931.003296, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3-Benzenediol, 5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]- (delta mass: 196.1287 Da; putative annotation: N/A; putative formula: C12H20S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_0_3-neg:scan:7908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340930", "EXTRACTSCAN": "19391", "SCANS": "19391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-85e895d7ae6a96ed81a8"}, "peaks": [[196.046005, 21.0], [213.964294, 16.0], [255.140305, 373.0], [256.127014, 504.0], [257.151093, 999.0], [258.027008, 21.0], [396.20871, 34.0], [397.247009, 31.0], [409.390198, 15.0], [411.132507, 17.0], [425.228485, 56.0], [426.201996, 21.0], [435.093811, 23.0], [442.446106, 10.0], [453.298401, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 101.0505 Da; putative annotation: N/A; putative formula: C3H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-07212018-2:scan:1088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340931", "EXTRACTSCAN": "19392", "SCANS": "19392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2950000000-d7aea46daacb3daf1d2a"}, "peaks": [[72.003601, 139.0], [73.043503, 846.0], [74.538696, 139.0], [78.954597, 139.0], [91.062103, 139.0], [103.0532, 278.0], [127.891197, 139.0], [130.086105, 139.0], [146.311401, 139.0], [147.051697, 430.0], [148.791, 139.0], [149.490906, 139.0], [153.020599, 139.0], [158.544205, 139.0], [160.046204, 139.0], [163.572998, 139.0], [164.078903, 999.0], [165.065903, 139.0], [166.001297, 139.0], [166.744202, 139.0], [166.973999, 139.0], [167.087097, 139.0], [168.116104, 139.0], [169.034302, 139.0], [169.306107, 139.0], [171.556396, 139.0], [177.095703, 139.0], [179.026596, 139.0], [203.077805, 139.0], [221.087296, 999.0], [222.100204, 278.0], [223.596497, 139.0], [224.122406, 139.0], [226.574295, 139.0], [226.740097, 139.0], [231.632004, 139.0], [247.821793, 139.0], [264.319702, 139.0], [265.128204, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONATE (delta mass: 199.8399 Da; putative annotation: N/A; putative formula: C2O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.891000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097041_n:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340932", "EXTRACTSCAN": "19393", "SCANS": "19393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vp-9531000000-ab39414210c032225b8a"}, "peaks": [[59.012299, 208.0], [66.419403, 150.0], [66.747704, 140.0], [66.957199, 138.0], [68.920197, 131.0], [71.012299, 232.0], [72.799301, 171.0], [72.9916, 184.0], [74.2043, 150.0], [75.007202, 281.0], [85.028397, 277.0], [87.007401, 282.0], [89.0233, 204.0], [89.902199, 144.0], [92.926697, 696.0], [94.923698, 509.0], [96.9589, 369.0], [99.007103, 195.0], [101.022903, 215.0], [129.018005, 280.0], [158.978104, 202.0], [174.955597, 717.0], [176.809692, 155.0], [178.896606, 162.0], [179.056198, 230.0], [195.050995, 528.0], [236.856995, 291.0], [260.87439, 999.0], [270.947815, 167.0], [280.361389, 158.0], [303.431885, 151.0], [320.830597, 166.0], [321.347687, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 304.2256 Da; putative annotation: N/A; putative formula: C17H28N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:2827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340933", "EXTRACTSCAN": "19394", "SCANS": "19394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1950000000-b07a990d01a309490d5c"}, "peaks": [[74.005997, 117.0], [77.516701, 25.0], [77.680901, 24.0], [82.028801, 178.0], [86.023697, 24.0], [97.286697, 23.0], [107.060303, 101.0], [124.009499, 24.0], [125.071198, 299.0], [127.109299, 22.0], [128.034302, 582.0], [141.047806, 38.0], [151.050003, 160.0], [159.488007, 26.0], [169.061295, 598.0], [185.038605, 556.0], [203.049103, 142.0], [217.931793, 53.0], [217.957504, 149.0], [229.028793, 999.0], [247.040497, 51.0], [303.146515, 46.0], [340.756287, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 243.1223 Da; putative annotation: N/A; putative formula: C10H17N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_B_Sept_m31:scan:172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340934", "EXTRACTSCAN": "19395", "SCANS": "19395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9401000000-70dab88efea6160637f9"}, "peaks": [[59.008801, 33.0], [70.0243, 33.0], [71.008499, 59.0], [73.035698, 108.0], [74.019699, 179.0], [78.954803, 338.0], [79.953102, 59.0], [80.961403, 70.0], [87.006104, 80.0], [87.053596, 48.0], [88.037598, 133.0], [88.985298, 104.0], [89.021698, 999.0], [90.025703, 30.0], [96.0075, 40.0], [96.959297, 68.0], [96.968697, 159.0], [98.023804, 27.0], [98.060303, 56.0], [102.055099, 43.0], [104.034401, 58.0], [110.023804, 40.0], [110.984497, 91.0], [113.034897, 50.0], [114.0187, 30.0], [115.0028, 54.0], [116.070702, 39.0], [124.0065, 85.0], [124.039497, 29.0], [127.050201, 48.0], [128.034607, 201.0], [129.102493, 107.0], [130.086899, 31.0], [145.097595, 28.0], [152.995193, 118.0], [155.082001, 41.0], [167.045395, 35.0], [170.0448, 45.0], [173.092697, 29.0], [186.124405, 139.0], [187.1082, 33.0], [200.139694, 33.0], [214.155701, 28.0], [241.011398, 65.0], [243.062698, 51.0], [287.136688, 46.0], [301.152008, 81.0], [314.134613, 38.0], [331.162598, 198.0], [332.145111, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 314.12 Da; putative annotation: N/A; putative formula: C8H14N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_CordSerum:scan:1199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340935", "EXTRACTSCAN": "19396", "SCANS": "19396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-6920000000-8786f8ba633b27566ea8"}, "peaks": [[59.0135, 59.0], [71.013702, 74.0], [73.029404, 127.0], [73.768097, 36.0], [83.014, 66.0], [86.3097, 41.0], [89.024399, 999.0], [90.243103, 36.0], [97.029297, 89.0], [97.209801, 37.0], [101.0243, 520.0], [113.024498, 141.0], [115.040199, 82.0], [122.262299, 42.0], [143.034897, 179.0], [145.0513, 66.0], [153.030197, 59.0], [154.034698, 41.0], [161.045395, 895.0], [223.082199, 103.0], [234.836304, 45.0], [243.064194, 40.0], [244.067093, 54.0], [251.756699, 41.0], [265.092804, 351.0], [466.172211, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-His (delta mass: 248.0908 Da; putative annotation: N/A; putative formula: C11H12N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:1229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340936", "EXTRACTSCAN": "19397", "SCANS": "19397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090000000-fd64d340dac09a366397"}, "peaks": [[92.064903, 10.0], [127.0513, 36.0], [128.034897, 33.0], [154.062393, 13.0], [203.093002, 31.0], [221.104095, 69.0], [247.083099, 23.0], [265.094086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 304.132 Da; putative annotation: N/A; putative formula: C18H24S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340937", "EXTRACTSCAN": "19398", "SCANS": "19398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gr-9810100000-d3f3c30de26245187549"}, "peaks": [[57.033699, 514.0], [59.012798, 878.0], [69.0336, 271.0], [71.012901, 353.0], [72.992401, 871.0], [73.028397, 999.0], [75.007698, 533.0], [80.915901, 634.0], [83.013, 420.0], [85.028603, 599.0], [87.007698, 648.0], [87.044403, 338.0], [89.0233, 273.0], [95.0495, 343.0], [97.028397, 301.0], [99.008003, 415.0], [99.043999, 405.0], [101.023499, 422.0], [107.049896, 311.0], [109.028603, 382.0], [111.044197, 378.0], [112.984802, 372.0], [113.023804, 491.0], [113.059601, 341.0], [116.927597, 431.0], [121.065102, 323.0], [123.044197, 312.0], [124.039299, 260.0], [125.023697, 294.0], [125.059998, 262.0], [127.039703, 279.0], [137.059799, 409.0], [139.039597, 253.0], [149.060303, 399.0], [151.076096, 303.0], [153.054398, 296.0], [160.841202, 316.0], [161.060303, 273.0], [161.096802, 270.0], [163.075302, 348.0], [167.070007, 306.0], [222.1203, 307.0], [222.144394, 270.0], [231.103302, 310.0], [285.11731, 285.0], [299.129303, 263.0], [303.129211, 272.0], [331.1203, 272.0], [435.176514, 377.0], [481.156586, 763.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 55.9897 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340938", "EXTRACTSCAN": "19399", "SCANS": "19399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9630000000-1a176b0c56add2c7ab94"}, "peaks": [[55.018002, 41.0], [57.0336, 80.0], [59.012901, 357.0], [69.033798, 70.0], [71.0131, 538.0], [72.992401, 999.0], [73.028801, 112.0], [75.008202, 105.0], [81.033897, 32.0], [83.013298, 60.0], [85.028999, 208.0], [87.008202, 223.0], [87.044601, 229.0], [89.024002, 42.0], [95.013603, 41.0], [96.975899, 31.0], [97.029099, 168.0], [98.971603, 178.0], [99.008499, 126.0], [99.044899, 80.0], [100.9673, 244.0], [101.0243, 111.0], [103.003403, 168.0], [105.019302, 66.0], [109.029297, 95.0], [111.008499, 95.0], [111.044998, 37.0], [113.024696, 123.0], [115.003601, 203.0], [115.0401, 124.0], [119.035202, 50.0], [127.004097, 53.0], [127.039902, 93.0], [129.019501, 206.0], [131.034897, 158.0], [139.039307, 29.0], [141.019302, 333.0], [144.996002, 36.0], [145.013901, 34.0], [145.050903, 58.0], [159.029694, 190.0], [175.024902, 174.0], [188.986893, 49.0], [208.992401, 189.0], [227.002899, 74.0], [228.998505, 290.0], [231.050293, 35.0], [249.003906, 30.0], [249.025406, 341.0], [249.061798, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 484.3574 Da; putative annotation: N/A; putative formula: C32H44N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:12508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340939", "EXTRACTSCAN": "19400", "SCANS": "19400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01td-9700030000-0c79824299d9bbc62fb3"}, "peaks": [[50.330799, 148.0], [53.604698, 137.0], [55.237499, 150.0], [59.0135, 265.0], [61.3251, 134.0], [66.304802, 138.0], [71.013802, 241.0], [75.0084, 424.0], [85.029198, 437.0], [95.013901, 141.0], [96.959702, 626.0], [97.288101, 118.0], [98.9552, 243.0], [99.008797, 166.0], [113.0242, 999.0], [117.019897, 192.0], [119.500999, 130.0], [149.061005, 521.0], [175.024597, 356.0], [178.2854, 620.0], [183.322403, 141.0], [384.474213, 169.0], [400.493195, 160.0], [516.922302, 155.0], [579.386902, 297.0], [591.391479, 890.0], [659.342285, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 586.9646 Da; putative annotation: N/A; putative formula: C10H17N5O16P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "780.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_1_C18neg:scan:5533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340940", "EXTRACTSCAN": "19401", "SCANS": "19401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-6912000000-afbaf7560524d1e2d5a5"}, "peaks": [[71.012497, 494.0], [72.991798, 274.0], [73.028297, 81.0], [75.007401, 253.0], [79.955902, 273.0], [80.963699, 76.0], [85.028099, 669.0], [87.007301, 294.0], [89.023003, 125.0], [93.033203, 185.0], [95.012497, 179.0], [96.958702, 189.0], [99.007401, 260.0], [103.002296, 102.0], [109.028297, 98.0], [112.984299, 120.0], [113.023102, 999.0], [115.002197, 108.0], [118.964897, 130.0], [129.018097, 82.0], [134.036102, 219.0], [135.0439, 106.0], [145.060699, 86.0], [146.960098, 157.0], [149.059692, 95.0], [161.0233, 213.0], [168.980804, 86.0], [173.0448, 270.0], [174.9552, 208.0], [175.023804, 201.0], [175.039001, 94.0], [189.055099, 82.0], [191.055405, 553.0], [193.034302, 117.0], [193.049896, 466.0], [207.063995, 249.0], [219.064804, 83.0], [227.071396, 118.0], [273.076904, 88.0], [299.023193, 123.0], [304.122406, 344.0], [315.017792, 98.0], [335.077911, 194.0], [367.104187, 100.0], [389.085388, 134.0], [391.064301, 170.0], [415.031586, 153.0], [429.047791, 129.0], [525.125427, 178.0], [547.106018, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 523.1938 Da; putative annotation: N/A; putative formula: C24H29N9OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:SSA-20200508_neg_2:scan:3027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340941", "EXTRACTSCAN": "19402", "SCANS": "19402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-5fb95b79d17df46d17ba"}, "peaks": [[79.9561, 11.0], [96.958702, 19.0], [183.011307, 19.0], [293.178589, 25.0], [325.184204, 999.0], [326.187286, 47.0], [327.184601, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 96.0211 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340942", "EXTRACTSCAN": "19403", "SCANS": "19403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9300000000-3e3fe7f225d624f76dc5"}, "peaks": [[55.021198, 113.0], [59.012501, 999.0], [64.117104, 100.0], [66.228104, 103.0], [69.033401, 322.0], [69.434998, 559.0], [69.439102, 271.0], [71.012497, 431.0], [85.028, 239.0], [87.0075, 200.0], [87.328102, 109.0], [89.023102, 617.0], [93.107101, 119.0], [96.779404, 240.0], [97.028198, 130.0], [99.007797, 125.0], [99.0439, 126.0], [100.645401, 128.0], [101.022903, 375.0], [113.022903, 240.0], [114.4478, 150.0], [115.946297, 113.0], [119.0336, 246.0], [120.934402, 114.0], [125.023201, 172.0], [156.185394, 105.0], [182.428604, 170.0], [305.089386, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 94.0784 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D12:scan:797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340943", "EXTRACTSCAN": "19404", "SCANS": "19404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9830000000-27e87b5d4077877764be"}, "peaks": [[57.033901, 152.0], [59.013302, 999.0], [68.212898, 72.0], [71.013397, 103.0], [71.049797, 71.0], [72.992699, 81.0], [73.028999, 99.0], [81.033997, 107.0], [84.490196, 71.0], [85.029198, 97.0], [87.044899, 165.0], [89.0243, 188.0], [97.029602, 128.0], [97.065697, 122.0], [98.438499, 82.0], [99.044998, 302.0], [101.024498, 91.0], [101.060799, 110.0], [111.081802, 272.0], [113.023804, 102.0], [113.060402, 73.0], [115.040199, 92.0], [122.920998, 78.0], [124.952499, 83.0], [125.061096, 264.0], [125.097603, 89.0], [137.0242, 75.0], [145.050095, 93.0], [156.305298, 79.0], [159.102798, 241.0], [173.082001, 472.0], [185.118607, 167.0], [187.097794, 165.0], [196.126801, 76.0], [197.117706, 78.0], [209.079697, 159.0], [209.768402, 82.0], [211.095795, 84.0], [212.016205, 74.0], [215.130096, 119.0], [225.114594, 83.0], [230.375, 82.0], [241.111298, 109.0], [247.406799, 74.0], [258.052887, 77.0], [273.339813, 78.0], [285.078186, 102.0], [295.335205, 98.0], [303.144196, 118.0], [303.179108, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 572.147 Da; putative annotation: N/A; putative formula: C18H40O12P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1075.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_29_HILICneg:scan:13920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340944", "EXTRACTSCAN": "19405", "SCANS": "19405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1330090000-485ce9ddb34ad9e56771"}, "peaks": [[89.024803, 185.0], [101.025703, 128.0], [110.631599, 92.0], [113.024902, 116.0], [153.016693, 136.0], [179.056793, 303.0], [221.067993, 309.0], [243.050797, 505.0], [270.387207, 91.0], [331.494293, 94.0], [445.144897, 94.0], [503.163513, 761.0], [525.146179, 999.0], [571.150024, 453.0], [672.96283, 105.0], [1029.312012, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 368.1068 Da; putative annotation: N/A; putative formula: C17H20O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-10-ESIneg_01_30834:scan:2285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340945", "EXTRACTSCAN": "19406", "SCANS": "19406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0950010000-278464cf043bff094995"}, "peaks": [[96.959099, 32.0], [97.655701, 24.0], [133.031097, 38.0], [135.294693, 30.0], [149.025803, 90.0], [149.377899, 25.0], [149.614899, 27.0], [150.033295, 156.0], [150.138702, 33.0], [150.205704, 45.0], [150.248093, 31.0], [151.036407, 30.0], [153.021103, 29.0], [164.048203, 154.0], [165.055405, 96.0], [175.001999, 76.0], [176.011398, 263.0], [177.370407, 26.0], [190.029297, 108.0], [191.012497, 36.0], [191.035202, 434.0], [191.171494, 22.0], [191.519196, 52.0], [192.038605, 60.0], [192.106796, 21.0], [192.6492, 20.0], [193.034698, 83.0], [193.051407, 56.0], [194.022507, 252.0], [205.049698, 41.0], [208.044601, 41.0], [208.999603, 27.0], [209.045593, 999.0], [209.260193, 68.0], [209.394104, 25.0], [221.082504, 55.0], [223.061707, 46.0], [234.238297, 46.0], [289.070587, 22.0], [353.093201, 28.0], [367.102509, 47.0], [368.048004, 36.0], [385.114807, 58.0], [455.189606, 52.0], [462.086487, 52.0], [467.097992, 25.0], [516.913696, 22.0], [576.851196, 20.0], [577.154114, 220.0], [577.238708, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 676.4224 Da; putative annotation: N/A; putative formula: C35H64O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.468000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:5048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340946", "EXTRACTSCAN": "19407", "SCANS": "19407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7500019600-747a2550925c350be438"}, "peaks": [[59.012402, 304.0], [67.269997, 36.0], [71.012497, 134.0], [81.937897, 12.0], [81.942101, 28.0], [83.012604, 232.0], [85.028397, 80.0], [89.0233, 33.0], [92.658401, 40.0], [95.012497, 13.0], [101.023499, 39.0], [111.007202, 11.0], [113.023102, 282.0], [131.034103, 298.0], [245.067993, 69.0], [473.3638, 87.0], [515.381775, 38.0], [517.351624, 55.0], [569.388, 31.0], [587.393188, 19.0], [605.404114, 999.0], [605.516479, 11.0], [647.424194, 18.0], [671.41272, 15.0], [719.434021, 168.0], [737.443909, 567.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 597.5909 Da; putative annotation: N/A; putative formula: C35H75N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.613000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_C_1_NEG_C18:scan:14135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340947", "EXTRACTSCAN": "19408", "SCANS": "19408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6598000000-aa146c24c456875e46e2"}, "peaks": [[50.879501, 23.0], [51.264099, 20.0], [58.9118, 21.0], [78.767799, 25.0], [78.9589, 999.0], [96.969597, 85.0], [115.702202, 22.0], [123.407799, 29.0], [152.995895, 126.0], [168.027496, 30.0], [168.043304, 628.0], [169.046494, 49.0], [178.285995, 32.0], [223.002808, 61.0], [241.012497, 330.0], [242.015701, 74.0], [255.233704, 307.0], [256.237305, 186.0], [259.02301, 49.0], [259.244904, 38.0], [279.234894, 28.0], [280.655792, 26.0], [281.249908, 35.0], [283.265106, 194.0], [284.268799, 178.0], [285.271301, 56.0], [297.038086, 37.0], [303.233612, 181.0], [304.237396, 141.0], [305.249695, 378.0], [305.611786, 23.0], [306.253296, 448.0], [307.25589, 193.0], [347.793915, 31.0], [391.224609, 41.0], [392.228699, 34.0], [798.65863, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 134.015 Da; putative annotation: N/A; putative formula: C3H6N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:5819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340948", "EXTRACTSCAN": "19409", "SCANS": "19409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-3896000000-8641d381756150210e9a"}, "peaks": [[59.012199, 12.0], [65.9972, 97.0], [71.011803, 10.0], [79.956001, 175.0], [80.963799, 94.0], [92.048698, 14.0], [95.012001, 23.0], [99.043098, 15.0], [109.015099, 23.0], [110.023003, 23.0], [116.783302, 10.0], [117.020699, 75.0], [118.028503, 13.0], [120.008102, 62.0], [123.007202, 17.0], [127.074898, 11.0], [133.0159, 319.0], [135.054596, 38.0], [157.0522, 25.0], [160.039307, 24.0], [172.347198, 11.0], [173.046402, 12.0], [174.971298, 169.0], [176.0336, 17.0], [180.983093, 342.0], [181.990707, 14.0], [201.042694, 25.0], [217.037506, 71.0], [221.014801, 58.0], [253.065002, 999.0], [265.005188, 21.0], [269.061096, 18.0], [275.164398, 10.0], [279.834503, 11.0], [293.067413, 13.0], [293.096588, 38.0], [293.174805, 24.0], [337.014709, 57.0], [337.085999, 755.0], [337.165802, 74.0], [337.201508, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 203.1101 Da; putative annotation: N/A; putative formula: C16H13NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:5802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340949", "EXTRACTSCAN": "19410", "SCANS": "19410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0294010000-916933fe88ac112541a6"}, "peaks": [[96.045601, 16.0], [110.063797, 37.0], [130.087799, 157.0], [143.118607, 146.0], [154.050201, 21.0], [155.119095, 52.0], [180.079803, 11.0], [187.1091, 48.0], [199.143707, 16.0], [200.085403, 30.0], [202.108398, 95.0], [209.095398, 18.0], [225.125, 29.0], [232.084793, 30.0], [236.095505, 19.0], [241.108002, 35.0], [241.156204, 117.0], [246.072998, 42.0], [253.157806, 27.0], [257.122803, 13.0], [267.13681, 23.0], [271.13559, 46.0], [276.169312, 19.0], [284.22879, 28.0], [285.147003, 999.0], [297.14209, 65.0], [314.212708, 20.0], [315.157288, 779.0], [315.188599, 30.0], [315.202209, 35.0], [386.198792, 22.0], [474.215698, 12.0], [474.243011, 103.0], [482.192688, 37.0], [500.219086, 37.0], [518.148621, 38.0], [518.177917, 19.0], [518.222717, 76.0], [518.255005, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carmoxirole (delta mass: 27.9994 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Lo.pe._1-B,1_01_16817:scan:1507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340950", "EXTRACTSCAN": "19411", "SCANS": "19411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1129000000-f3857ae5f48f2b4e7ad4"}, "peaks": [[47.727699, 38.0], [56.5252, 42.0], [59.832901, 54.0], [60.895802, 45.0], [70.607201, 43.0], [71.623802, 38.0], [80.519897, 35.0], [110.330299, 58.0], [111.718803, 36.0], [120.156403, 38.0], [122.035599, 72.0], [137.905807, 47.0], [150.034897, 63.0], [155.448196, 43.0], [196.860901, 30.0], [200.169098, 73.0], [201.1716, 50.0], [207.488693, 43.0], [214.921494, 57.0], [218.205795, 45.0], [233.650299, 40.0], [242.462402, 49.0], [260.177795, 32.0], [263.292603, 31.0], [264.046295, 40.0], [269.205597, 50.0], [285.148712, 45.0], [286.217896, 42.0], [302.836395, 51.0], [309.241089, 36.0], [312.223785, 35.0], [313.233307, 45.0], [319.822998, 32.0], [323.111603, 66.0], [324.167297, 40.0], [328.108704, 32.0], [329.217987, 290.0], [330.228912, 89.0], [337.265808, 40.0], [353.228302, 66.0], [354.430695, 32.0], [357.2099, 301.0], [359.219391, 63.0], [371.7211, 54.0], [373.199799, 999.0], [374.218597, 101.0], [381.289307, 150.0], [388.9133, 43.0], [399.177887, 40.0], [401.205505, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 463.436 Da; putative annotation: N/A; putative formula: C26H53N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "804.545000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:4093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340951", "EXTRACTSCAN": "19412", "SCANS": "19412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i0a-3950100000-5a1e52e963f4ad2d4998"}, "peaks": [[87.007797, 168.0], [87.764999, 141.0], [89.023804, 999.0], [100.932701, 227.0], [101.023598, 775.0], [106.320099, 143.0], [113.023598, 636.0], [115.919998, 297.0], [119.033897, 313.0], [143.033203, 165.0], [143.7397, 122.0], [152.995102, 357.0], [158.975403, 206.0], [161.044907, 202.0], [179.054794, 156.0], [215.001007, 319.0], [215.025406, 285.0], [221.066299, 154.0], [224.201599, 153.0], [246.991592, 184.0], [281.249115, 256.0], [299.258911, 672.0], [314.5159, 136.0], [435.248108, 220.0], [457.341614, 129.0], [480.440613, 359.0], [795.340576, 145.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:205060\"\" (delta mass: 180.0597 Da; putative annotation: N/A; putative formula: C10H12OS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340952", "EXTRACTSCAN": "19413", "SCANS": "19413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0209000000-8d91a828a6227711b3aa"}, "peaks": [[59.0131, 13.0], [89.0243, 17.0], [109.029503, 15.0], [119.034698, 11.0], [123.045097, 23.0], [135.008408, 10.0], [147.045303, 14.0], [151.039902, 16.0], [153.019897, 11.0], [162.032104, 14.0], [163.040405, 56.0], [177.055603, 63.0], [193.050598, 30.0], [211.060593, 24.0], [296.069611, 29.0], [311.092285, 28.0], [323.092712, 12.0], [337.070099, 21.0], [338.080109, 12.0], [341.103088, 21.0], [356.090088, 45.0], [371.113708, 999.0], [389.124603, 24.0], [551.178528, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 60.1006 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_QC-NIST_L_017_NEG_07Oct16_Lola-WCSH8005:scan:117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340953", "EXTRACTSCAN": "19414", "SCANS": "19414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1490000000-c0638d99fbe3e29ba719"}, "peaks": [[71.082199, 26.0], [73.040901, 22.0], [83.1511, 34.0], [85.239304, 21.0], [87.1045, 33.0], [95.128403, 27.0], [97.140404, 149.0], [99.181503, 18.0], [101.146896, 19.0], [109.190201, 31.0], [111.163696, 14.0], [113.157997, 28.0], [115.130898, 53.0], [116.179199, 62.0], [125.174896, 22.0], [126.959297, 16.0], [129.166107, 57.0], [131.054901, 31.0], [133.0103, 13.0], [135.084396, 11.0], [139.076797, 38.0], [143.080399, 14.0], [151.213104, 12.0], [153.103607, 20.0], [155.217896, 20.0], [157.083694, 89.0], [159.199203, 67.0], [169.139008, 42.0], [171.175797, 33.0], [175.087204, 37.0], [183.357803, 21.0], [185.100403, 32.0], [187.155106, 54.0], [197.294495, 15.0], [199.200302, 67.0], [200.989502, 50.0], [203.285904, 13.0], [215.143295, 102.0], [225.141205, 21.0], [227.112, 102.0], [229.031601, 312.0], [231.213806, 35.0], [239.226501, 11.0], [243.2491, 34.0], [245.162796, 234.0], [247.412506, 11.0], [255.379196, 46.0], [256.987305, 25.0], [259.341705, 15.0], [271.138489, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 58.1611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta4b_0HRS_C_LIPID_115_NEG_19Apr16_Legolas_HSS-T3_A925:scan:1416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340954", "EXTRACTSCAN": "19415", "SCANS": "19415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-0743962cf844e9016288"}, "peaks": [[183.2742, 319.0], [199.312302, 191.0], [201.108505, 150.0], [239.084, 352.0], [253.241394, 999.0], [270.323792, 213.0], [279.250793, 562.0], [297.314789, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 256.1672 Da; putative annotation: N/A; putative formula: C14H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:10124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340955", "EXTRACTSCAN": "19416", "SCANS": "19416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-8912000000-0148db98f2d743b9b095"}, "peaks": [[52.8228, 193.0], [52.8563, 174.0], [53.622601, 176.0], [59.0131, 673.0], [60.870602, 228.0], [61.987598, 193.0], [64.051102, 197.0], [66.518799, 199.0], [70.792397, 203.0], [71.013199, 452.0], [73.516998, 219.0], [82.563698, 234.0], [89.024002, 999.0], [91.912102, 479.0], [91.914902, 520.0], [92.457497, 201.0], [100.526901, 239.0], [101.024101, 550.0], [101.083199, 209.0], [109.265602, 303.0], [110.9758, 920.0], [113.0243, 479.0], [114.125603, 257.0], [119.034897, 630.0], [121.029701, 415.0], [138.9729, 248.0], [142.902298, 228.0], [155.395294, 233.0], [161.044907, 269.0], [189.535202, 242.0], [189.909103, 230.0], [209.495697, 277.0], [232.471497, 238.0], [244.470398, 233.0], [292.30191, 227.0], [300.114502, 250.0], [304.726715, 255.0], [339.506287, 266.0], [389.218811, 555.0], [398.430603, 252.0], [419.487, 244.0], [427.134613, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol (delta mass: 552.4033 Da; putative annotation: N/A; putative formula: C33H60O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.475000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340956", "EXTRACTSCAN": "19417", "SCANS": "19417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvl-5931000000-c9005f993e30781f8203"}, "peaks": [[57.0336, 157.0], [59.012699, 893.0], [66.690903, 180.0], [70.773499, 154.0], [71.012703, 322.0], [73.028297, 636.0], [75.007896, 166.0], [85.028297, 315.0], [87.007698, 328.0], [89.023399, 254.0], [101.023003, 346.0], [103.038803, 250.0], [109.028, 230.0], [112.984299, 191.0], [115.0392, 582.0], [121.027603, 186.0], [127.0392, 169.0], [131.033798, 766.0], [143.034195, 888.0], [145.049103, 238.0], [163.059906, 481.0], [169.122101, 999.0], [170.124496, 153.0], [189.838303, 179.0], [205.071594, 775.0], [253.216599, 902.0], [289.145386, 303.0], [303.263885, 227.0], [303.302185, 439.0], [397.980408, 188.0], [733.449707, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 60.0817 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:2445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340957", "EXTRACTSCAN": "19418", "SCANS": "19418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000m-6900000000-c2f5a1143abd004a78b7"}, "peaks": [[45.001099, 138.0], [56.875999, 118.0], [57.030899, 118.0], [59.010201, 138.0], [67.014, 118.0], [68.026802, 118.0], [75.008499, 118.0], [77.042603, 118.0], [79.015297, 118.0], [79.728996, 118.0], [79.955002, 118.0], [80.960999, 138.0], [89.022903, 118.0], [91.0364, 138.0], [92.024696, 690.0], [93.030502, 138.0], [94.761398, 138.0], [94.916, 118.0], [95.0448, 414.0], [95.244904, 118.0], [96.961601, 138.0], [99.9991, 118.0], [108.019798, 276.0], [110.022903, 118.0], [111.0009, 118.0], [112.013, 118.0], [113.016296, 118.0], [116.922096, 118.0], [119.017998, 138.0], [120.056702, 118.0], [120.883499, 118.0], [121.064301, 276.0], [123.014397, 118.0], [125.047501, 118.0], [130.995895, 414.0], [132.866898, 118.0], [133.006195, 138.0], [133.406906, 118.0], [135.028503, 999.0], [136.003601, 138.0], [139.052704, 118.0], [141.048492, 118.0], [151.113098, 414.0], [159.897797, 118.0], [165.080399, 118.0], [176.088699, 118.0], [176.889694, 276.0], [195.002396, 118.0], [195.131897, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 101.0482 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:49_b1t4_Nrp:scan:1166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340958", "EXTRACTSCAN": "19419", "SCANS": "19419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4970000000-a942d6421f9001e195f3"}, "peaks": [[52.265099, 129.0], [71.4748, 129.0], [73.039703, 762.0], [108.044502, 146.0], [116.363297, 122.0], [146.341293, 129.0], [146.699402, 141.0], [147.044601, 243.0], [152.034302, 241.0], [157.344193, 126.0], [164.071198, 932.0], [221.091995, 999.0], [265.119995, 682.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 228.0403 Da; putative annotation: N/A; putative formula: C6H13O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340959", "EXTRACTSCAN": "19420", "SCANS": "19420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9350100000-9466b181502e6d5f4ad9"}, "peaks": [[52.012501, 70.0], [53.132198, 75.0], [55.034199, 76.0], [57.033298, 105.0], [58.2756, 74.0], [59.012501, 244.0], [60.002102, 80.0], [71.012497, 422.0], [72.991699, 192.0], [74.626801, 76.0], [75.007401, 253.0], [77.114304, 90.0], [85.028099, 546.0], [87.007401, 469.0], [89.023003, 112.0], [99.007301, 188.0], [113.023201, 367.0], [119.048798, 106.0], [159.029404, 217.0], [161.123596, 101.0], [171.416794, 91.0], [182.917007, 95.0], [192.112396, 97.0], [208.990402, 184.0], [211.0737, 103.0], [214.062897, 234.0], [229.0495, 194.0], [229.086395, 999.0], [405.078491, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 59.9187 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340960", "EXTRACTSCAN": "19421", "SCANS": "19421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0036-0988000000-ba93d6adad9fc43f1b2f"}, "peaks": [[89.025101, 106.0], [131.030197, 21.0], [143.039597, 112.0], [178.9608, 849.0], [179.051804, 313.0], [179.963699, 151.0], [204.972794, 134.0], [220.969803, 195.0], [232.973099, 486.0], [262.9888, 137.0], [280.9888, 407.0], [341.106506, 999.0], [341.127594, 277.0], [342.10791, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 132.0237 Da; putative annotation: N/A; putative formula: C7H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340961", "EXTRACTSCAN": "19422", "SCANS": "19422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5529000000-2f3fc18d2e8e92f602d3"}, "peaks": [[59.015301, 168.0], [71.015297, 123.0], [73.032303, 47.0], [89.027702, 310.0], [101.024101, 220.0], [119.035797, 80.0], [149.027496, 268.0], [153.092896, 90.0], [208.036301, 105.0], [237.068298, 169.0], [311.079193, 999.0], [311.296112, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 410.1812 Da; putative annotation: N/A; putative formula: C19H30N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340962", "EXTRACTSCAN": "19423", "SCANS": "19423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1693500000-43b5ed0e8f2a554c2fb7"}, "peaks": [[59.015701, 21.0], [71.014503, 58.0], [85.029701, 20.0], [89.024002, 33.0], [97.027702, 11.0], [101.023697, 135.0], [113.023003, 81.0], [119.036598, 22.0], [143.0354, 51.0], [159.034103, 16.0], [161.044296, 460.0], [169.020996, 25.0], [185.080902, 58.0], [203.1418, 40.0], [221.152802, 11.0], [247.111298, 17.0], [247.138199, 27.0], [251.113205, 999.0], [252.115494, 27.0], [319.10379, 306.0], [319.124908, 46.0], [320.103912, 23.0], [320.119904, 27.0], [409.188812, 71.0], [410.178589, 30.0], [427.197815, 431.0], [427.234589, 23.0], [428.201813, 15.0], [469.180206, 16.0], [469.203796, 104.0], [469.242188, 12.0], [470.212097, 24.0], [509.241302, 63.0], [571.246277, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 66.0471 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340963", "EXTRACTSCAN": "19424", "SCANS": "19424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9750000000-999635bb246f6c7a5eea"}, "peaks": [[57.0336, 66.0], [59.012798, 489.0], [69.0336, 120.0], [71.013, 328.0], [72.788696, 62.0], [72.992203, 271.0], [73.028503, 474.0], [75.007599, 175.0], [81.033501, 63.0], [83.0494, 256.0], [85.028603, 369.0], [87.007698, 142.0], [87.044296, 302.0], [89.0233, 102.0], [95.049103, 82.0], [97.028297, 189.0], [99.007401, 79.0], [99.044098, 218.0], [101.023201, 172.0], [101.059601, 136.0], [109.028503, 176.0], [109.064499, 63.0], [111.044098, 227.0], [113.023499, 121.0], [115.038902, 147.0], [121.064796, 145.0], [123.043999, 197.0], [124.0392, 66.0], [125.021698, 69.0], [125.059402, 127.0], [136.039795, 90.0], [138.055206, 62.0], [139.039307, 333.0], [141.054703, 90.0], [145.049805, 62.0], [149.060196, 101.0], [151.038803, 141.0], [157.050095, 89.0], [177.054596, 167.0], [190.086594, 109.0], [190.123901, 76.0], [201.102097, 66.0], [220.540207, 289.0], [233.092194, 96.0], [233.128296, 120.0], [245.064407, 63.0], [259.082214, 107.0], [259.116791, 318.0], [277.089996, 285.0], [277.126404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 864.2496 Da; putative annotation: N/A; putative formula: C31H48N2O26)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1043.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340964", "EXTRACTSCAN": "19425", "SCANS": "19425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-2912000000-dd27372ca49cab503f7c"}, "peaks": [[73.028099, 48.0], [81.033302, 11.0], [83.012497, 21.0], [85.028099, 108.0], [87.007202, 49.0], [89.023003, 744.0], [90.026199, 11.0], [91.801498, 28.0], [95.012604, 49.0], [97.028099, 38.0], [99.007202, 18.0], [101.015999, 14.0], [101.023003, 506.0], [113.023003, 846.0], [114.026299, 17.0], [115.038597, 16.0], [119.024902, 15.0], [119.0336, 371.0], [125.023102, 100.0], [131.033707, 97.0], [139.038696, 11.0], [143.033707, 137.0], [149.044693, 42.0], [161.030594, 16.0], [161.044403, 557.0], [179.054993, 999.0], [180.058304, 23.0], [221.065903, 452.0], [222.069595, 13.0], [263.076904, 78.0], [281.087494, 27.0], [305.087402, 16.0], [323.097809, 91.0], [341.10849, 147.0], [383.11911, 568.0], [383.190796, 10.0], [384.121399, 24.0], [425.128204, 26.0], [443.139008, 20.0], [485.148193, 12.0], [503.161407, 142.0], [539.138306, 126.0], [545.17218, 42.0], [665.204773, 19.0], [736.978882, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 11.1664 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_30_PJ115:scan:1844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340965", "EXTRACTSCAN": "19426", "SCANS": "19426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7910000000-aafe554069de658830c6"}, "peaks": [[73.400803, 168.0], [73.401604, 280.0], [73.402298, 319.0], [73.403099, 255.0], [73.403801, 135.0], [78.021202, 150.0], [78.022003, 259.0], [78.022903, 314.0], [78.023697, 282.0], [78.024498, 184.0], [94.649101, 111.0], [94.6502, 255.0], [94.651299, 356.0], [94.652397, 343.0], [94.653503, 230.0], [98.701698, 181.0], [98.702904, 302.0], [98.704002, 355.0], [98.7052, 304.0], [98.706398, 179.0], [102.955002, 186.0], [102.956299, 284.0], [102.957497, 310.0], [102.958801, 239.0], [102.959999, 113.0], [151.578506, 153.0], [151.580795, 248.0], [151.582993, 285.0], [151.585205, 236.0], [151.587494, 129.0], [195.129196, 110.0], [195.132507, 342.0], [195.135803, 688.0], [195.139008, 999.0], [195.142303, 846.0], [195.145599, 491.0], [195.148895, 162.0], [195.1521, 50.0], [227.952194, 143.0], [227.956299, 250.0], [227.960403, 299.0], [227.9646, 250.0], [227.968704, 130.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 236.1796 Da; putative annotation: N/A; putative formula: CH16N16O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340966", "EXTRACTSCAN": "19427", "SCANS": "19427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-9800000000-f8871f6d768f8a6f114b"}, "peaks": [[59.014099, 724.0], [62.060398, 130.0], [71.014, 750.0], [73.030098, 305.0], [85.030602, 326.0], [89.024696, 185.0], [101.0252, 999.0], [113.025902, 492.0], [142.618103, 127.0], [143.105698, 135.0], [146.922699, 139.0], [161.046204, 329.0], [204.634796, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 325.2609 Da; putative annotation: N/A; putative formula: C19H35NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096959_n:scan:1805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340967", "EXTRACTSCAN": "19428", "SCANS": "19428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9410000000-b6065f87fe2b7cd9435a"}, "peaks": [[53.889, 154.0], [55.592899, 187.0], [56.9053, 162.0], [59.012299, 925.0], [71.012299, 526.0], [71.358902, 181.0], [72.705399, 191.0], [75.25, 227.0], [79.692802, 229.0], [89.022903, 876.0], [93.832298, 217.0], [100.038902, 999.0], [101.023102, 419.0], [119.034103, 437.0], [227.192993, 219.0], [234.631393, 217.0], [342.2677, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 132.0523 Da; putative annotation: 2-METHOXY-4-VINYLPHENOL; putative formula: C9H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340968", "EXTRACTSCAN": "19429", "SCANS": "19429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0901000000-8d001ad4fdf47948b0a5"}, "peaks": [[117.035004, 53.0], [134.037903, 585.0], [146.884201, 12.0], [149.046295, 27.0], [149.0616, 103.0], [163.041306, 16.0], [178.0289, 14.0], [190.874695, 11.0], [193.035095, 21.0], [193.051407, 999.0], [282.053986, 20.0], [325.076294, 17.0], [325.184998, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 378.1669 Da; putative annotation: 2-[6-(3,4-Dihydroxy-2-methylidenebutanoyl)oxy-4-ethenyl-2-hydroxy-3-(3-hydroxyprop-1-en-2-yl)-4-methylcyclohexyl]prop-2-enoic acid; putative formula: C20H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340969", "EXTRACTSCAN": "19430", "SCANS": "19430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0239-6930210000-89e86bcbc6cbc91e509a"}, "peaks": [[59.012798, 445.0], [71.012901, 974.0], [85.028603, 444.0], [89.023598, 573.0], [90.721199, 151.0], [101.023598, 196.0], [113.023399, 999.0], [114.823196, 192.0], [128.034302, 630.0], [131.033798, 814.0], [133.853195, 160.0], [149.0448, 258.0], [191.057007, 172.0], [222.392105, 253.0], [224.104401, 541.0], [245.066498, 169.0], [247.793793, 170.0], [263.077789, 337.0], [377.1073, 228.0], [417.975189, 167.0], [467.191193, 556.0], [497.199585, 393.0], [515.250488, 174.0], [527.153687, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU092751 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 63.057 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run314:scan:2518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340970", "EXTRACTSCAN": "19431", "SCANS": "19431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-1090000000-215e9073a4f93e961165"}, "peaks": [[55.094501, 21.0], [64.248299, 26.0], [68.771004, 23.0], [69.941299, 22.0], [71.757401, 24.0], [82.5737, 24.0], [96.960197, 30.0], [99.045197, 175.0], [112.985802, 90.0], [126.583504, 23.0], [148.112396, 25.0], [163.978104, 25.0], [173.498901, 46.0], [202.078796, 792.0], [202.095901, 208.0], [202.100693, 113.0], [202.430298, 26.0], [203.144302, 115.0], [219.167603, 25.0], [221.154694, 999.0], [247.134399, 47.0], [265.144714, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9RM_BESC-133-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run954:scan:2682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340971", "EXTRACTSCAN": "19432", "SCANS": "19432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0910000000-72b921960f7c1d69ce40"}, "peaks": [[93.034599, 25.0], [107.050301, 42.0], [108.045502, 47.0], [118.029999, 177.0], [118.066399, 13.0], [119.050697, 11.0], [132.045593, 55.0], [134.061203, 999.0], [134.067093, 22.0], [134.069901, 17.0], [147.893906, 11.0], [147.903793, 13.0], [147.912292, 15.0], [147.920395, 30.0], [147.929398, 18.0], [147.937805, 14.0], [159.985397, 10.0], [162.056107, 526.0], [173.497696, 10.0], [201.071503, 11.0], [202.078796, 276.0], [202.095901, 72.0], [202.100601, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 846.4984 Da; putative annotation: N/A; putative formula: C57H62N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.544000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340972", "EXTRACTSCAN": "19433", "SCANS": "19433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qa-3931000000-7c6374238e9806d75cb8"}, "peaks": [[70.672203, 12.0], [71.012497, 252.0], [72.991699, 55.0], [73.027496, 12.0], [85.0243, 11.0], [85.028198, 116.0], [85.421898, 12.0], [87.007202, 19.0], [89.023102, 553.0], [96.999199, 32.0], [99.007301, 40.0], [101.023003, 71.0], [101.059502, 490.0], [113.023201, 608.0], [119.033501, 36.0], [119.425003, 13.0], [121.5243, 12.0], [125.1931, 14.0], [131.023804, 16.0], [131.033798, 629.0], [149.044495, 999.0], [171.2677, 14.0], [191.055298, 212.0], [197.0811, 36.0], [233.066406, 883.0], [233.103104, 50.0], [253.216995, 55.0], [263.0495, 20.0], [263.077301, 317.0], [275.113892, 54.0], [317.123108, 78.0], [347.132996, 41.0], [347.172302, 20.0], [365.145294, 475.0], [447.7052, 13.0], [472.046295, 13.0], [505.12381, 15.0], [527.177002, 13.0], [549.757324, 14.0], [629.892822, 13.0], [685.457825, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-Feruloylquinic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340973", "EXTRACTSCAN": "19434", "SCANS": "19434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0904000000-6d79af6b1dc98e918df7"}, "peaks": [[67.897202, 34.0], [93.033501, 34.0], [137.0233, 22.0], [155.034103, 37.0], [173.0448, 999.0], [191.037994, 12.0], [191.055496, 254.0], [193.050095, 169.0], [215.032501, 16.0], [367.103485, 556.0], [374.063904, 26.0], [389.033386, 11.0], [389.085907, 235.0], [435.091095, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 763.4144 Da; putative annotation: N/A; putative formula: C46H53N9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "942.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_21RF17250_NEG:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340974", "EXTRACTSCAN": "19435", "SCANS": "19435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-3921100030-9dc22c44d79ebcbabb79"}, "peaks": [[68.080597, 82.0], [68.084503, 67.0], [71.012497, 308.0], [72.991501, 42.0], [84.277397, 37.0], [85.028297, 73.0], [89.023102, 540.0], [101.023102, 460.0], [103.038597, 206.0], [113.022903, 191.0], [119.033798, 261.0], [143.0336, 127.0], [145.049698, 48.0], [161.044495, 121.0], [163.060303, 849.0], [165.569901, 33.0], [179.055099, 436.0], [191.055603, 43.0], [194.844696, 33.0], [205.071106, 78.0], [234.372498, 34.0], [247.058807, 44.0], [247.082306, 482.0], [307.103394, 400.0], [487.167694, 374.0], [734.450623, 144.0], [750.443481, 126.0], [896.49939, 999.0], [942.519592, 57.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 644.3207 Da; putative annotation: N/A; putative formula: C46H45OP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340975", "EXTRACTSCAN": "19436", "SCANS": "19436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-e665a26f49ed11608ba2"}, "peaks": [[59.012402, 80.0], [68.351501, 34.0], [71.012497, 134.0], [73.028198, 208.0], [81.033203, 24.0], [83.012604, 67.0], [85.028099, 15.0], [87.007301, 11.0], [89.023003, 52.0], [97.028198, 147.0], [97.449898, 11.0], [99.043503, 12.0], [101.023102, 950.0], [103.038696, 74.0], [109.568298, 11.0], [113.022903, 40.0], [115.039001, 61.0], [119.033699, 29.0], [125.023003, 28.0], [131.033905, 19.0], [133.049805, 13.0], [143.033798, 204.0], [145.048599, 19.0], [161.044601, 999.0], [163.060196, 308.0], [205.071198, 99.0], [247.082108, 378.0], [265.092896, 146.0], [325.114197, 328.0], [371.118988, 19.0], [648.008301, 10.0], [807.384521, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 176.0471 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-NEB12a:scan:6038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340976", "EXTRACTSCAN": "19437", "SCANS": "19437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-3960000000-8a61b2542f7d40f8660f"}, "peaks": [[59.0121, 69.0], [68.996696, 11.0], [71.012199, 137.0], [72.991501, 40.0], [73.028198, 11.0], [75.007103, 144.0], [85.027802, 175.0], [85.032402, 14.0], [86.619003, 11.0], [87.007103, 68.0], [89.022697, 55.0], [95.012199, 50.0], [96.958603, 19.0], [99.007202, 107.0], [101.023201, 15.0], [103.002296, 32.0], [111.006798, 18.0], [113.022903, 384.0], [115.0019, 21.0], [117.017799, 30.0], [117.032799, 21.0], [129.018097, 35.0], [134.035904, 365.0], [135.043793, 30.0], [145.027893, 68.0], [149.059296, 75.0], [156.968399, 15.0], [157.013199, 15.0], [160.015106, 50.0], [161.023193, 39.0], [163.038696, 30.0], [175.023895, 30.0], [175.038803, 218.0], [176.562393, 12.0], [179.033905, 38.0], [193.0495, 604.0], [207.049805, 28.0], [219.798401, 10.0], [231.0504, 36.0], [249.061096, 393.0], [252.065002, 14.0], [253.071304, 15.0], [267.040802, 13.0], [267.049408, 13.0], [267.071411, 999.0], [336.338104, 11.0], [373.793701, 11.0], [425.109009, 18.0], [443.114502, 182.0], [443.170013, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 115.1247 Da; putative annotation: N/A; putative formula: C4H13N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_08_Algae_11:scan:5730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340977", "EXTRACTSCAN": "19438", "SCANS": "19438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2491000000-b5c810dba7f1b4dd2b93"}, "peaks": [[52.616901, 75.0], [55.424999, 87.0], [64.440102, 76.0], [83.068199, 88.0], [100.149597, 79.0], [103.581802, 75.0], [137.650101, 80.0], [141.192703, 78.0], [170.942902, 80.0], [173.475693, 184.0], [190.238602, 86.0], [202.078796, 999.0], [215.355301, 99.0], [235.733398, 82.0], [271.227905, 169.0], [273.221497, 110.0], [317.213013, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 927.5043 Da; putative annotation: N/A; putative formula: C46H78N3O12PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1088.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8469:scan:459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340978", "EXTRACTSCAN": "19439", "SCANS": "19439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-8900000003-6cb22a8651bcd6e19661"}, "peaks": [[71.0149, 282.0], [75.462097, 51.0], [83.014297, 168.0], [85.031898, 134.0], [87.015602, 55.0], [89.023804, 413.0], [97.028, 80.0], [98.033501, 63.0], [99.046204, 999.0], [100.048599, 62.0], [101.025902, 479.0], [111.0065, 58.0], [111.0494, 108.0], [113.024696, 791.0], [119.033897, 377.0], [125.023003, 97.0], [131.033707, 61.0], [141.019104, 81.0], [143.038803, 66.0], [148.308807, 73.0], [161.045303, 817.0], [179.057007, 275.0], [185.048599, 61.0], [227.0569, 47.0], [264.07901, 62.0], [284.93631, 57.0], [305.093994, 48.0], [417.137787, 46.0], [482.633301, 49.0], [550.191284, 63.0], [636.366516, 57.0], [648.93689, 50.0], [762.410095, 118.0], [780.422119, 49.0], [797.428223, 114.0], [798.437317, 56.0], [893.451172, 57.0], [923.481873, 49.0], [924.452393, 84.0], [941.470581, 595.0], [942.471497, 245.0], [943.50061, 187.0], [959.478271, 95.0], [960.478394, 61.0], [961.497925, 59.0], [1041.531616, 451.0], [1042.526489, 180.0], [1043.533081, 117.0], [1043.604248, 156.0], [1044.528687, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 910.4808 Da; putative annotation: N/A; putative formula: C61H66O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340979", "EXTRACTSCAN": "19440", "SCANS": "19440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8900000010-33f4777a24620e918356"}, "peaks": [[71.015999, 93.0], [78.470802, 29.0], [83.014503, 37.0], [85.029503, 105.0], [89.025497, 202.0], [95.013298, 80.0], [99.008102, 26.0], [101.025101, 298.0], [110.000801, 19.0], [113.025398, 380.0], [114.0308, 45.0], [115.038902, 21.0], [119.0345, 277.0], [125.025497, 81.0], [127.047096, 19.0], [131.038803, 29.0], [137.027405, 26.0], [139.004196, 408.0], [139.042603, 25.0], [140.010605, 28.0], [141.008408, 19.0], [143.033905, 123.0], [149.044205, 77.0], [159.030594, 49.0], [161.046295, 336.0], [179.056107, 426.0], [221.069305, 31.0], [259.078613, 22.0], [305.089386, 24.0], [319.060608, 52.0], [428.767487, 39.0], [473.354401, 36.0], [524.327271, 19.0], [589.391479, 21.0], [653.413513, 27.0], [683.416016, 23.0], [729.384277, 166.0], [730.39093, 46.0], [805.44458, 93.0], [865.462708, 100.0], [866.453979, 38.0], [881.491882, 263.0], [882.523682, 27.0], [909.443176, 51.0], [910.445679, 43.0], [1043.542725, 770.0], [1044.548096, 196.0], [1045.539307, 98.0], [1088.521973, 30.0], [1089.514526, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 204.1151 Da; putative annotation: N/A; putative formula: C13H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:10085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340980", "EXTRACTSCAN": "19441", "SCANS": "19441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9700000000-67d0d02151977863ab7d"}, "peaks": [[50.657501, 125.0], [52.207901, 124.0], [59.0131, 453.0], [67.082802, 135.0], [70.250702, 156.0], [71.013298, 911.0], [72.065697, 126.0], [73.028999, 244.0], [77.858902, 157.0], [80.519501, 147.0], [83.846199, 145.0], [85.029099, 232.0], [89.024002, 385.0], [96.502098, 144.0], [101.0243, 999.0], [108.677399, 140.0], [113.024399, 392.0], [119.035004, 252.0], [161.097794, 181.0], [169.014999, 182.0], [171.690506, 185.0], [179.107895, 241.0], [183.770493, 152.0], [203.107697, 308.0], [300.998688, 164.0], [385.187286, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 360.1581 Da; putative annotation: N/A; putative formula: C21H28OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098408_n:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340981", "EXTRACTSCAN": "19442", "SCANS": "19442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbd-3915000000-6b50250c2c83fc4d2b7f"}, "peaks": [[59.012402, 862.0], [71.012398, 611.0], [72.991501, 62.0], [85.028099, 69.0], [87.007004, 74.0], [89.023003, 644.0], [101.023003, 480.0], [113.023102, 324.0], [119.033699, 239.0], [123.043999, 82.0], [125.023399, 155.0], [134.036102, 83.0], [135.043701, 74.0], [137.022995, 117.0], [138.030899, 119.0], [149.059601, 462.0], [151.039307, 72.0], [152.010803, 95.0], [152.047302, 92.0], [153.018204, 113.0], [153.054596, 502.0], [167.033707, 445.0], [167.071106, 56.0], [177.054703, 110.0], [181.013794, 116.0], [182.021103, 154.0], [182.057602, 136.0], [183.0289, 182.0], [192.078003, 58.0], [195.065704, 77.0], [196.037003, 78.0], [197.044907, 999.0], [197.082108, 174.0], [211.061005, 105.0], [212.068604, 191.0], [227.092499, 293.0], [239.055893, 327.0], [311.077515, 504.0], [326.065399, 93.0], [327.073212, 141.0], [329.102905, 55.0], [341.088287, 851.0], [344.127594, 220.0], [347.149811, 84.0], [359.109711, 60.0], [359.150299, 502.0], [377.161102, 628.0], [471.243011, 76.0], [495.153015, 134.0], [539.175415, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 248.1051 Da; putative annotation: N/A; putative formula: C14H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340982", "EXTRACTSCAN": "19443", "SCANS": "19443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-7930200000-3f42b657dbe649741e72"}, "peaks": [[57.0336, 330.0], [59.012901, 667.0], [71.012802, 319.0], [72.991997, 879.0], [73.028503, 999.0], [75.007698, 521.0], [83.049004, 236.0], [85.028801, 346.0], [87.007797, 581.0], [87.043999, 285.0], [97.028503, 463.0], [99.007698, 313.0], [99.044098, 404.0], [101.023399, 377.0], [107.049004, 309.0], [111.0075, 266.0], [111.043701, 421.0], [113.023804, 424.0], [113.059898, 307.0], [121.064903, 252.0], [123.044403, 357.0], [125.023399, 239.0], [127.038696, 242.0], [135.044098, 235.0], [135.0802, 248.0], [137.060196, 411.0], [139.039597, 378.0], [149.059601, 388.0], [151.075699, 262.0], [153.054794, 251.0], [161.059402, 265.0], [163.076004, 355.0], [165.054993, 249.0], [175.075806, 315.0], [189.091202, 292.0], [191.070694, 274.0], [193.086395, 252.0], [201.091202, 276.0], [203.070496, 239.0], [203.106705, 258.0], [205.086594, 281.0], [218.724701, 706.0], [247.096405, 280.0], [261.113312, 244.0], [289.107391, 300.0], [303.124908, 233.0], [365.123291, 297.0], [409.111603, 247.0], [441.135895, 864.0], [441.178589, 958.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 558.2903 Da; putative annotation: N/A; putative formula: C25H42N4O10)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:1376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340983", "EXTRACTSCAN": "19444", "SCANS": "19444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vj-9610001100-0329008294e924179df5"}, "peaks": [[57.033798, 98.0], [58.0051, 110.0], [59.012798, 449.0], [61.028599, 156.0], [69.0336, 134.0], [71.012901, 212.0], [72.992302, 225.0], [73.028503, 261.0], [75.007896, 361.0], [79.018097, 215.0], [79.956398, 140.0], [80.964897, 98.0], [83.012901, 272.0], [84.0205, 86.0], [85.028503, 259.0], [89.024399, 116.0], [92.302299, 100.0], [96.959297, 110.0], [97.028603, 369.0], [99.007599, 641.0], [99.043999, 119.0], [101.023804, 310.0], [105.054703, 186.0], [109.0289, 346.0], [111.044197, 115.0], [113.023399, 502.0], [114.031403, 220.0], [115.039299, 101.0], [125.023201, 140.0], [126.032097, 116.0], [127.0401, 111.0], [128.011597, 93.0], [139.039597, 120.0], [143.033905, 561.0], [172.073303, 205.0], [218.485596, 569.0], [303.148193, 115.0], [661.331909, 654.0], [662.335022, 157.0], [719.339783, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-D-Xylobiose (delta mass: 86.0378 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340984", "EXTRACTSCAN": "19445", "SCANS": "19445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8729000000-3bfa2caccfb4c5ee1393"}, "peaks": [[57.033501, 119.0], [59.012798, 246.0], [71.012703, 207.0], [72.992203, 370.0], [73.028503, 141.0], [75.007797, 191.0], [80.964104, 280.0], [85.028397, 515.0], [87.007797, 236.0], [95.012802, 212.0], [99.007599, 200.0], [100.039299, 102.0], [101.023499, 150.0], [111.007797, 100.0], [111.044197, 99.0], [112.039497, 173.0], [113.023499, 304.0], [121.064796, 116.0], [124.039497, 123.0], [125.023697, 103.0], [136.076004, 95.0], [137.059998, 120.0], [138.055206, 125.0], [140.0345, 99.0], [148.076599, 96.0], [161.096298, 98.0], [173.096802, 128.0], [175.075607, 120.0], [177.076294, 148.0], [191.1073, 114.0], [192.102402, 114.0], [210.4888, 143.0], [210.499298, 193.0], [217.123703, 98.0], [218.117798, 115.0], [235.097305, 123.0], [262.108002, 110.0], [278.103088, 124.0], [322.094391, 147.0], [323.077606, 152.0], [323.113098, 169.0], [324.109497, 129.0], [325.092987, 168.0], [366.085907, 243.0], [366.123505, 241.0], [366.155792, 96.0], [367.065094, 365.0], [367.100311, 999.0], [367.126801, 99.0], [367.1427, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 78.047 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_E12:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340985", "EXTRACTSCAN": "19446", "SCANS": "19446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9320000000-7561e41fb5b1515d89bb"}, "peaks": [[57.033901, 388.0], [57.362598, 153.0], [58.364899, 168.0], [59.0131, 999.0], [61.0289, 186.0], [63.625198, 156.0], [73.028999, 182.0], [76.734001, 176.0], [83.049896, 328.0], [85.0289, 350.0], [87.044899, 318.0], [95.050201, 245.0], [97.029404, 361.0], [99.044899, 417.0], [115.039902, 378.0], [125.060997, 466.0], [149.082199, 211.0], [151.111496, 234.0], [178.881104, 211.0], [234.3573, 202.0], [257.102905, 358.0], [257.141205, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 308.0482 Da; putative annotation: N/A; putative formula: C11H17O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:4857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340986", "EXTRACTSCAN": "19447", "SCANS": "19447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9787000000-ebaf83cf0ef621822334"}, "peaks": [[54.6684, 26.0], [55.104099, 21.0], [58.005299, 30.0], [59.013199, 221.0], [71.013397, 309.0], [72.992401, 44.0], [73.029099, 37.0], [85.029297, 32.0], [86.129898, 22.0], [87.008499, 51.0], [89.0242, 279.0], [101.024399, 207.0], [112.016098, 32.0], [113.024399, 127.0], [119.034897, 147.0], [130.034195, 28.0], [133.050598, 314.0], [173.042801, 84.0], [215.057404, 32.0], [243.654404, 30.0], [295.103302, 999.0], [317.084808, 579.0], [377.107788, 141.0], [399.087708, 160.0], [459.323303, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 388.2614 Da; putative annotation: N/A; putative formula: C24H36O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340987", "EXTRACTSCAN": "19448", "SCANS": "19448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9700300000-152326a95b5696423b5b"}, "peaks": [[57.033501, 314.0], [59.012901, 368.0], [61.987099, 170.0], [68.9944, 108.0], [69.033302, 197.0], [71.012703, 260.0], [71.049103, 122.0], [72.991898, 323.0], [73.028397, 191.0], [75.007599, 194.0], [83.049202, 142.0], [85.028603, 450.0], [87.0075, 295.0], [87.043999, 256.0], [95.012802, 164.0], [97.028297, 239.0], [97.065002, 105.0], [99.007698, 393.0], [99.043999, 173.0], [101.023201, 120.0], [109.028198, 113.0], [109.064102, 143.0], [112.984398, 218.0], [113.023201, 329.0], [119.049004, 177.0], [121.028603, 143.0], [121.064697, 107.0], [123.043701, 115.0], [123.080803, 184.0], [125.059196, 150.0], [125.0961, 127.0], [137.059906, 111.0], [139.075699, 104.0], [141.0186, 656.0], [149.096298, 104.0], [153.090698, 135.0], [159.029297, 129.0], [163.039001, 180.0], [177.054901, 102.0], [191.0345, 108.0], [217.822601, 450.0], [303.278687, 130.0], [351.217407, 100.0], [367.213287, 119.0], [405.264313, 450.0], [406.265411, 172.0], [498.289886, 999.0], [499.29071, 303.0], [500.290588, 106.0], [565.315491, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 27.9954 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I48:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340988", "EXTRACTSCAN": "19449", "SCANS": "19449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-4900000000-6594c93651901493c252"}, "peaks": [[67.031097, 198.0], [77.042397, 319.0], [79.959999, 325.0], [121.036797, 999.0], [137.081299, 213.0], [165.019501, 467.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 434.2573 Da; putative annotation: N/A; putative formula: C20H34N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12b:scan:6738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340989", "EXTRACTSCAN": "19450", "SCANS": "19450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0900001000-d61af9e9a3a62cd8357a"}, "peaks": [[59.012199, 16.0], [61.986698, 17.0], [69.702698, 13.0], [71.0121, 39.0], [89.022903, 27.0], [101.022797, 36.0], [113.022797, 21.0], [117.032997, 18.0], [119.033798, 13.0], [134.035904, 252.0], [149.059494, 55.0], [160.015198, 252.0], [175.038803, 988.0], [193.049606, 999.0], [235.060104, 31.0], [289.201904, 13.0], [627.302612, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 696.3378 Da; putative annotation: N/A; putative formula: C36H58O7P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1021.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:SSA-20200511_neg_2:scan:2989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340990", "EXTRACTSCAN": "19451", "SCANS": "19451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-51bf35e5f373da477921"}, "peaks": [[80.9636, 13.0], [183.011902, 11.0], [325.184204, 999.0], [326.18811, 11.0], [673.358826, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 344.1211 Da; putative annotation: N/A; putative formula: C16H25O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:2223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340991", "EXTRACTSCAN": "19452", "SCANS": "19452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4459100000-f26e6710e6281b97ef40"}, "peaks": [[59.012501, 642.0], [60.0158, 22.0], [61.9869, 123.0], [65.903801, 43.0], [65.905602, 299.0], [71.012398, 28.0], [78.957603, 33.0], [84.989098, 33.0], [89.022797, 138.0], [96.920502, 46.0], [101.023003, 42.0], [113.022797, 76.0], [115.038696, 48.0], [118.9683, 79.0], [119.0336, 147.0], [121.028, 337.0], [143.034103, 39.0], [152.994293, 91.0], [161.0439, 28.0], [162.047897, 24.0], [171.101807, 33.0], [179.054703, 304.0], [180.058701, 72.0], [181.059799, 25.0], [195.138199, 24.0], [221.118301, 43.0], [227.200897, 23.0], [253.217896, 186.0], [255.231995, 189.0], [260.927795, 25.0], [279.232208, 122.0], [281.248108, 269.0], [282.252686, 39.0], [283.24939, 23.0], [283.265411, 391.0], [284.267609, 179.0], [299.200897, 33.0], [303.232086, 44.0], [339.201111, 40.0], [341.108398, 999.0], [342.111511, 570.0], [343.112915, 915.0], [343.221405, 100.0], [381.232605, 34.0], [405.223206, 455.0], [595.115295, 138.0], [599.28479, 26.0], [606.516113, 23.0], [633.487915, 25.0], [685.526978, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 24.9953 Da; putative annotation: N/A; putative formula: C25H37N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060073:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340992", "EXTRACTSCAN": "19453", "SCANS": "19453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-e6a0d8b51ca65a8321cf"}, "peaks": [[50.6642, 44.0], [52.497398, 44.0], [53.424599, 43.0], [58.436401, 48.0], [58.437599, 42.0], [58.440701, 42.0], [58.4482, 77.0], [58.4515, 83.0], [72.434196, 41.0], [76.4627, 42.0], [78.661903, 40.0], [81.417603, 43.0], [82.348801, 41.0], [87.760597, 40.0], [88.145302, 42.0], [90.446098, 41.0], [92.294601, 43.0], [99.121597, 40.0], [100.074997, 44.0], [107.149696, 42.0], [108.133698, 44.0], [116.400902, 47.0], [121.055298, 40.0], [121.713699, 41.0], [131.3918, 54.0], [131.445099, 71.0], [131.452499, 58.0], [131.469406, 58.0], [131.482697, 153.0], [131.488297, 77.0], [131.497406, 149.0], [131.502701, 213.0], [131.510101, 83.0], [131.523804, 62.0], [131.531998, 101.0], [131.5448, 72.0], [132.045502, 51.0], [134.061005, 999.0], [144.681198, 41.0], [148.040207, 652.0], [148.548996, 42.0], [149.043503, 74.0], [149.071701, 92.0], [157.513794, 40.0], [158.925201, 279.0], [160.039993, 362.0], [161.048004, 229.0], [165.791702, 49.0], [173.034698, 88.0], [176.729599, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 967.5906 Da; putative annotation: N/A; putative formula: C62H85N3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1146.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:5489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340993", "EXTRACTSCAN": "19454", "SCANS": "19454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9853050000-a626cea4f4b7a083bef0"}, "peaks": [[59.014099, 529.0], [61.0793, 263.0], [71.014297, 750.0], [77.542, 263.0], [83.014603, 267.0], [83.436501, 263.0], [89.025002, 657.0], [98.460503, 256.0], [101.025299, 568.0], [104.067398, 234.0], [105.468002, 273.0], [113.0252, 608.0], [127.131699, 240.0], [128.428207, 254.0], [144.337402, 262.0], [161.046997, 295.0], [179.057495, 401.0], [203.056, 292.0], [277.217804, 999.0], [278.221893, 670.0], [357.211212, 270.0], [370.6203, 283.0], [394.323914, 294.0], [397.13559, 272.0], [399.147705, 243.0], [459.724304, 288.0], [542.183472, 392.0], [543.183105, 391.0], [560.195496, 580.0], [561.196411, 678.0], [690.726318, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 234.077 Da; putative annotation: N/A; putative formula: C8H15N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340994", "EXTRACTSCAN": "19455", "SCANS": "19455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0425369600-b2c133738a0415a95633"}, "peaks": [[59.015202, 15.0], [71.012901, 48.0], [73.029099, 28.0], [97.030296, 72.0], [101.026001, 95.0], [113.021599, 13.0], [125.025299, 57.0], [143.035599, 66.0], [160.027893, 16.0], [161.046204, 295.0], [179.055298, 486.0], [221.067001, 289.0], [263.076813, 151.0], [305.090088, 33.0], [323.092896, 213.0], [323.1073, 125.0], [341.107208, 365.0], [383.120514, 402.0], [420.185394, 26.0], [434.140015, 204.0], [443.127411, 116.0], [467.139893, 154.0], [467.153992, 27.0], [485.153107, 313.0], [503.15979, 71.0], [515.14209, 29.0], [515.160889, 169.0], [545.172119, 465.0], [546.166687, 74.0], [587.196411, 31.0], [596.189087, 494.0], [596.689575, 62.0], [605.199524, 47.0], [617.194885, 16.0], [647.19397, 378.0], [665.206787, 126.0], [665.224426, 33.0], [677.215027, 999.0], [677.256104, 58.0], [677.722229, 193.0], [677.741577, 49.0], [698.21521, 33.0], [702.306824, 67.0], [707.221619, 534.0], [707.270081, 50.0], [737.242676, 305.0], [737.275574, 86.0], [737.311829, 34.0], [737.336609, 51.0], [737.371582, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Phe (delta mass: 148.0516 Da; putative annotation: N/A; putative formula: C3H9N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:5437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340995", "EXTRACTSCAN": "19456", "SCANS": "19456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-3fe2149dc673a1701793"}, "peaks": [[109.041, 83.0], [112.038101, 16.0], [127.051598, 267.0], [147.045303, 34.0], [164.070694, 21.0], [164.834106, 11.0], [214.0867, 18.0], [231.112503, 25.0], [275.103912, 999.0], [353.220215, 10.0], [397.207214, 65.0], [441.235687, 62.0], [441.258087, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 4.3762 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S077:scan:3567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340996", "EXTRACTSCAN": "19457", "SCANS": "19457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-95a250d5e0e0e69f4124"}, "peaks": [[109.014397, 155.0], [124.037399, 248.0], [167.021393, 96.0], [205.069, 106.0], [326.103088, 804.0], [327.116791, 999.0], [328.05011, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 851.7372 Da; putative annotation: N/A; putative formula: C55H97NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1030.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SPC-WM_n:scan:6238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340997", "EXTRACTSCAN": "19458", "SCANS": "19458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-5901001000-ddbed9a378c59271b5bb"}, "peaks": [[77.636002, 119.0], [85.028702, 209.0], [85.8386, 119.0], [87.007896, 138.0], [89.023598, 950.0], [97.0289, 136.0], [101.023499, 999.0], [113.023598, 818.0], [119.034203, 430.0], [131.034393, 163.0], [143.033798, 328.0], [161.044693, 249.0], [179.055893, 199.0], [215.746399, 153.0], [215.766602, 179.0], [305.052185, 244.0], [306.549286, 116.0], [331.442902, 129.0], [660.629211, 357.0], [1029.434204, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 145.0447 Da; putative annotation: N/A; putative formula: C9H8NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_172_EF12-RtExud-NH4NO3-Nfree-w5-12h_2__200:scan:4563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340998", "EXTRACTSCAN": "19459", "SCANS": "19459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5911000000-f9391f71df33a9ef81c0"}, "peaks": [[51.793201, 33.0], [57.0336, 465.0], [58.0369, 173.0], [59.012901, 718.0], [60.016102, 60.0], [71.013, 371.0], [72.016197, 78.0], [73.028503, 69.0], [83.013298, 52.0], [89.023804, 412.0], [90.0271, 44.0], [99.044899, 344.0], [100.048103, 269.0], [100.475403, 38.0], [101.023804, 384.0], [102.027397, 179.0], [113.024002, 252.0], [114.027496, 101.0], [119.0345, 167.0], [120.811302, 47.0], [123.044899, 49.0], [124.047997, 55.0], [125.023598, 53.0], [138.286606, 49.0], [141.055603, 46.0], [144.037994, 57.0], [161.044907, 999.0], [162.048401, 968.0], [163.155594, 47.0], [179.055496, 233.0], [180.059006, 251.0], [227.349106, 41.0], [234.071106, 57.0], [258.430695, 50.0], [263.076904, 44.0], [264.0802, 383.0], [324.099792, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 115.0638 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:7528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017340999", "EXTRACTSCAN": "19460", "SCANS": "19460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0900000000-0e7bfad564b185fc1e0e"}, "peaks": [[114.058296, 639.0], [124.075203, 999.0], [129.090195, 97.0], [137.026794, 400.0], [168.0569, 332.0], [168.066696, 997.0], [265.103912, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 54.0105 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230517_03_HETE_100:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341000", "EXTRACTSCAN": "19461", "SCANS": "19461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avj-8910000000-ecadb237e8c1d8fd5949"}, "peaks": [[41.003101, 94.0], [43.018799, 72.0], [44.9981, 14.0], [57.0345, 30.0], [58.0061, 15.0], [59.013699, 797.0], [59.015598, 30.0], [61.9883, 17.0], [69.0345, 71.0], [71.013702, 392.0], [71.050102, 311.0], [72.993103, 13.0], [73.029404, 428.0], [75.008797, 20.0], [80.965202, 15.0], [81.0345, 40.0], [81.0709, 13.0], [83.050102, 153.0], [85.029404, 28.0], [87.008698, 15.0], [87.045097, 55.0], [89.024399, 21.0], [97.029404, 76.0], [97.065804, 28.0], [99.042, 13.0], [99.044998, 175.0], [99.081299, 21.0], [101.0243, 12.0], [101.060699, 62.0], [113.024399, 35.0], [113.060699, 11.0], [115.039902, 416.0], [115.076302, 44.0], [117.018997, 11.0], [125.024399, 13.0], [125.056, 18.0], [125.060699, 272.0], [127.040001, 99.0], [131.034897, 23.0], [141.055801, 11.0], [143.035095, 11.0], [143.071304, 184.0], [145.050507, 999.0], [151.039993, 46.0], [161.081802, 35.0], [161.089096, 11.0], [169.050598, 274.0], [187.061203, 372.0], [205.035202, 13.0], [205.071793, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 174.08 Da; putative annotation: N/A; putative formula: C3H10N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341001", "EXTRACTSCAN": "19462", "SCANS": "19462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9726000000-0ad0d95f390df7d7efb2"}, "peaks": [[57.0336, 166.0], [59.012798, 436.0], [69.033401, 93.0], [71.012901, 210.0], [72.992203, 225.0], [73.028702, 275.0], [75.007698, 228.0], [80.111099, 71.0], [83.012604, 84.0], [83.049004, 73.0], [85.028503, 236.0], [87.007797, 195.0], [87.044197, 87.0], [89.0233, 135.0], [97.028397, 148.0], [99.008102, 68.0], [99.0438, 148.0], [101.023598, 195.0], [110.023598, 81.0], [111.044197, 104.0], [112.039001, 84.0], [113.0233, 250.0], [121.064796, 68.0], [123.044296, 71.0], [124.039398, 115.0], [125.023598, 69.0], [125.059898, 121.0], [127.039497, 91.0], [131.034393, 69.0], [137.059494, 62.0], [137.953506, 61.0], [138.055099, 113.0], [143.070297, 83.0], [145.049805, 98.0], [177.092697, 62.0], [191.091705, 387.0], [197.795105, 67.0], [201.091095, 64.0], [219.843903, 395.0], [245.1241, 77.0], [289.117401, 136.0], [305.116486, 105.0], [307.090607, 77.0], [307.127808, 233.0], [315.148895, 145.0], [333.109894, 115.0], [333.154388, 198.0], [351.069794, 125.0], [351.116486, 999.0], [351.165802, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 175.8136 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.859000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_M_Neg_MS2_rep1:scan:347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341002", "EXTRACTSCAN": "19463", "SCANS": "19463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9714000000-ac83f2fb3f4f4916f4e8"}, "peaks": [[59.013302, 512.0], [71.013298, 425.0], [72.9925, 193.0], [73.0289, 262.0], [75.008202, 154.0], [78.958397, 169.0], [80.9645, 114.0], [81.033897, 77.0], [83.0131, 95.0], [85.028702, 463.0], [87.008003, 999.0], [87.044403, 103.0], [89.023697, 186.0], [96.959099, 78.0], [96.968697, 86.0], [97.028603, 133.0], [98.060204, 72.0], [99.007797, 140.0], [99.044197, 110.0], [100.039398, 83.0], [101.023499, 258.0], [102.947899, 263.0], [103.0028, 138.0], [111.008003, 78.0], [111.044403, 96.0], [113.023598, 473.0], [115.002899, 177.0], [117.018501, 98.0], [125.023598, 106.0], [127.039299, 122.0], [129.0186, 228.0], [143.034195, 233.0], [146.937897, 328.0], [161.044907, 154.0], [162.8927, 234.0], [170.044998, 101.0], [175.023895, 96.0], [189.039398, 72.0], [190.927505, 88.0], [191.054993, 197.0], [248.112396, 83.0], [291.106812, 240.0], [293.112915, 95.0], [299.042603, 89.0], [308.949799, 93.0], [336.127106, 125.0], [337.01651, 315.0], [337.0755, 651.0], [337.111511, 563.0], [337.148712, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 54.0079 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-2-E038_IR002__272:scan:4050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341003", "EXTRACTSCAN": "19464", "SCANS": "19464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9302000000-bfe50cc2adf5c68d72cc"}, "peaks": [[54.3713, 134.0], [54.576, 177.0], [59.0121, 999.0], [59.073002, 136.0], [62.587101, 128.0], [71.012299, 312.0], [79.850197, 164.0], [89.022797, 342.0], [93.071899, 159.0], [96.801903, 164.0], [113.023102, 231.0], [117.915001, 171.0], [124.707603, 194.0], [157.846405, 181.0], [173.497696, 176.0], [177.117096, 182.0], [204.1716, 182.0], [309.008087, 205.0], [313.113098, 643.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 178.0246 Da; putative annotation: N/A; putative formula: C13H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:1943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341004", "EXTRACTSCAN": "19465", "SCANS": "19465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01re-5901000000-5e9c3b45fe7e6dd4fa60"}, "peaks": [[51.703201, 88.0], [51.7061, 93.0], [57.654099, 87.0], [59.0126, 507.0], [64.554199, 78.0], [71.012398, 301.0], [71.048698, 148.0], [72.9916, 230.0], [75.007301, 173.0], [85.028099, 725.0], [85.963303, 126.0], [87.007301, 358.0], [95.012398, 224.0], [96.264099, 97.0], [99.007599, 289.0], [103.002296, 154.0], [106.425003, 98.0], [113.023102, 763.0], [117.018204, 136.0], [125.023598, 129.0], [126.986801, 150.0], [127.0392, 201.0], [151.075394, 133.0], [161.105301, 94.0], [162.031296, 113.0], [165.054794, 182.0], [167.019196, 598.0], [167.032303, 116.0], [177.055298, 345.0], [180.028305, 262.0], [193.034805, 803.0], [195.029999, 281.0], [195.051697, 999.0], [195.066605, 323.0], [220.388, 97.0], [242.9991, 134.0], [287.107391, 105.0], [303.071411, 161.0], [325.048798, 568.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 288.1208 Da; putative annotation: N/A; putative formula: C13H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341005", "EXTRACTSCAN": "19466", "SCANS": "19466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9313000000-babd61580e10f25901ab"}, "peaks": [[50.985699, 88.0], [57.033199, 136.0], [59.012501, 999.0], [60.023399, 91.0], [69.580002, 171.0], [69.584099, 326.0], [71.012497, 859.0], [72.991798, 138.0], [73.028198, 142.0], [75.0075, 153.0], [85.028099, 305.0], [87.007401, 104.0], [89.023399, 304.0], [96.778999, 227.0], [101.023201, 124.0], [109.064598, 150.0], [121.064697, 247.0], [127.869202, 96.0], [151.074905, 225.0], [155.070099, 139.0], [156.481506, 108.0], [169.086502, 117.0], [183.065002, 108.0], [193.084198, 115.0], [205.742905, 112.0], [225.599792, 107.0], [246.992905, 91.0], [283.119385, 376.0], [327.110413, 187.0], [347.134399, 140.0], [347.992188, 108.0], [348.759491, 96.0], [359.094788, 106.0], [359.1362, 179.0], [377.102386, 603.0], [377.145386, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:3355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341006", "EXTRACTSCAN": "19467", "SCANS": "19467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0639000000-f429184b61b391fc080d"}, "peaks": [[55.1157, 41.0], [59.012501, 118.0], [66.288803, 42.0], [109.027901, 218.0], [125.023102, 60.0], [136.014999, 67.0], [137.022903, 56.0], [147.043701, 97.0], [151.038696, 93.0], [152.0103, 87.0], [157.983795, 56.0], [161.022903, 65.0], [162.030701, 82.0], [173.022995, 79.0], [174.030502, 50.0], [175.038696, 219.0], [176.046097, 92.0], [185.059204, 50.0], [191.070801, 68.0], [192.718903, 48.0], [210.896698, 50.0], [227.070496, 89.0], [237.055603, 109.0], [265.0495, 72.0], [283.060791, 344.0], [298.085114, 134.0], [313.108398, 302.0], [328.094788, 204.0], [343.118011, 999.0], [369.098511, 60.0], [377.503204, 49.0], [382.568909, 45.0], [385.82489, 51.0], [387.108887, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 338.282 Da; putative annotation: N/A; putative formula: C21H38O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:7552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341007", "EXTRACTSCAN": "19468", "SCANS": "19468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-2390000000-03079a90d8c81c11ad17"}, "peaks": [[61.986698, 15.0], [78.957603, 326.0], [96.9683, 101.0], [152.994797, 672.0], [223.001404, 22.0], [240.986404, 16.0], [241.011398, 421.0], [242.016098, 12.0], [259.022186, 10.0], [281.248413, 999.0], [282.251495, 50.0], [315.048492, 112.0], [417.241302, 30.0], [597.305176, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU048453 PharmaGSID_48505|5-(2-chlorophenyl)-3-methyl-7-nitro-1,2-dihydropyrazolo[3,4-b][1,4]benzodiazepine (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:4773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341008", "EXTRACTSCAN": "19469", "SCANS": "19469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1189000000-336ef712e9856f718ba7"}, "peaks": [[54.701302, 13.0], [61.267899, 12.0], [63.3881, 12.0], [63.722301, 14.0], [63.840401, 13.0], [73.009804, 15.0], [80.475098, 17.0], [88.4702, 14.0], [90.489998, 13.0], [96.384598, 14.0], [98.909103, 14.0], [125.807404, 14.0], [126.185402, 16.0], [133.860199, 14.0], [147.020203, 36.0], [148.889297, 14.0], [173.214096, 15.0], [177.110107, 14.0], [210.316101, 15.0], [212.898499, 18.0], [216.056793, 16.0], [216.097198, 14.0], [226.037201, 14.0], [229.064896, 16.0], [241.060699, 23.0], [243.056793, 14.0], [244.0513, 49.0], [245.059097, 47.0], [248.071396, 15.0], [257.071808, 59.0], [258.054688, 18.0], [258.092194, 22.0], [265.040985, 17.0], [267.973114, 17.0], [270.090393, 27.0], [271.062195, 17.0], [276.065491, 24.0], [279.03299, 98.0], [280.027802, 16.0], [284.023285, 35.0], [285.078003, 205.0], [286.08551, 20.0], [293.048798, 23.0], [296.022888, 52.0], [297.043488, 79.0], [315.076508, 23.0], [316.08429, 23.0], [352.060486, 999.0], [409.414001, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 411.1385 Da; putative annotation: N/A; putative formula: C16H29NO7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341009", "EXTRACTSCAN": "19470", "SCANS": "19470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-1910200000-54c6bc15c00ae9f1fd2d"}, "peaks": [[83.013496, 148.0], [85.029099, 36.0], [87.008301, 40.0], [89.024101, 329.0], [95.013702, 40.0], [97.029503, 34.0], [100.040298, 47.0], [101.0243, 379.0], [112.040497, 32.0], [113.024597, 285.0], [115.039902, 10.0], [119.035004, 209.0], [125.024399, 26.0], [128.035202, 12.0], [131.035095, 103.0], [140.035507, 15.0], [142.050995, 359.0], [143.035294, 102.0], [146.046097, 14.0], [154.0513, 73.0], [161.0457, 296.0], [179.056305, 999.0], [202.072403, 120.0], [220.082901, 47.0], [221.066696, 251.0], [262.093292, 83.0], [263.077606, 32.0], [341.109985, 17.0], [383.120911, 36.0], [424.146301, 679.0], [425.129608, 72.0], [466.154114, 11.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060\"\" (delta mass: 849.6857 Da; putative annotation: N/A; putative formula: C55H87N5O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1018.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_08:scan:29935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341010", "EXTRACTSCAN": "19471", "SCANS": "19471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0330000009-7982348752e4bad3c723"}, "peaks": [[151.038101, 936.0], [269.129395, 999.0], [972.736877, 722.0], [972.741882, 595.0], [972.741882, 832.0], [973.683594, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 144.0428 Da; putative annotation: MEGLUTOL CollisionEnergy:205060; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A12_swab_blank_pencil_Peach1:scan:805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341011", "EXTRACTSCAN": "19472", "SCANS": "19472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-6900000000-4b3242077a878bc0799e"}, "peaks": [[57.033901, 801.0], [59.013199, 216.0], [71.013, 146.0], [73.029198, 67.0], [83.013496, 28.0], [85.028801, 81.0], [87.008202, 13.0], [89.0242, 11.0], [95.013397, 20.0], [97.029404, 13.0], [99.009201, 28.0], [99.0448, 917.0], [101.024399, 208.0], [109.029404, 22.0], [111.0084, 19.0], [112.985802, 34.0], [113.024498, 76.0], [121.029297, 27.0], [123.009598, 139.0], [123.045799, 30.0], [124.017197, 606.0], [124.026398, 12.0], [125.024101, 417.0], [138.032898, 231.0], [139.039902, 999.0], [143.035095, 11.0], [149.024094, 11.0], [150.031799, 34.0], [151.040894, 12.0], [159.029999, 11.0], [161.046097, 145.0], [163.0401, 10.0], [165.056595, 71.0], [181.051407, 13.0], [203.055405, 13.0], [206.094299, 22.0], [283.082489, 284.0], [301.093506, 72.0], [343.103912, 20.0], [345.205414, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 86.0368 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:2194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341012", "EXTRACTSCAN": "19473", "SCANS": "19473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-c6c2908003bd0c838107"}, "peaks": [[71.013, 84.0], [82.849503, 59.0], [85.028801, 99.0], [89.023598, 142.0], [101.0233, 234.0], [103.039001, 999.0], [112.984901, 95.0], [113.023201, 209.0], [116.087196, 64.0], [119.034103, 61.0], [143.035095, 86.0], [145.048401, 88.0], [173.545197, 454.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of D-Galacturonic acid (delta mass: 202.0628 Da; putative annotation: \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\"; putative formula: C12H10O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:3816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341013", "EXTRACTSCAN": "19474", "SCANS": "19474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6391000000-b94ac852205a2b9c7719"}, "peaks": [[59.012501, 146.0], [71.012497, 137.0], [72.991798, 58.0], [75.007202, 47.0], [85.028198, 166.0], [89.023102, 47.0], [90.009903, 30.0], [91.435699, 30.0], [92.857399, 34.0], [95.012497, 32.0], [97.028099, 40.0], [99.007301, 68.0], [108.001404, 28.0], [113.023201, 156.0], [115.002701, 42.0], [154.995895, 36.0], [175.039093, 62.0], [175.078293, 31.0], [177.054993, 53.0], [189.965698, 38.0], [201.054398, 42.0], [219.064606, 999.0], [264.987701, 35.0], [271.594788, 35.0], [303.473206, 38.0], [308.316589, 35.0], [395.095093, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 134.0361 Da; putative annotation: 2-Acetylresorcinol; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341014", "EXTRACTSCAN": "19475", "SCANS": "19475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2920000000-7c3db459fa37211ba239"}, "peaks": [[59.012299, 68.0], [61.986801, 24.0], [71.012299, 155.0], [72.991798, 24.0], [73.028, 42.0], [82.729401, 19.0], [85.027901, 72.0], [87.007004, 28.0], [89.022903, 98.0], [91.798302, 53.0], [95.012398, 27.0], [97.028198, 24.0], [101.022797, 129.0], [109.027802, 45.0], [113.023102, 226.0], [121.7024, 20.0], [123.0439, 65.0], [135.0439, 160.0], [137.0233, 55.0], [143.033707, 20.0], [146.934799, 17.0], [147.722595, 22.0], [149.023193, 39.0], [150.031006, 71.0], [151.025894, 19.0], [151.038803, 999.0], [151.051102, 45.0], [161.022903, 99.0], [161.044601, 23.0], [181.250198, 19.0], [190.062195, 24.0], [193.050003, 68.0], [223.060501, 46.0], [235.060501, 48.0], [253.071503, 384.0], [253.096802, 35.0], [295.082306, 89.0], [313.093506, 98.0], [355.103912, 83.0], [410.699402, 21.0], [415.1297, 25.0], [429.936798, 19.0], [475.144287, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 196.119 Da; putative annotation: Pro-Val; putative formula: C10H16N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_1:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341015", "EXTRACTSCAN": "19476", "SCANS": "19476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0370900000-d19c43cfa0f1c6c7acf4"}, "peaks": [[134.101501, 17.0], [141.107193, 18.0], [152.108002, 18.0], [152.993805, 41.0], [153.061798, 18.0], [153.076904, 18.0], [155.120193, 37.0], [169.132996, 171.0], [188.971207, 15.0], [195.113403, 85.0], [213.122192, 593.0], [226.151703, 42.0], [226.158005, 17.0], [268.202087, 72.0], [270.148407, 98.0], [409.245697, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 206.0584 Da; putative annotation: 3,5-Dimethoxy-4-hydroxycinnamic acid; putative formula: C11H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341016", "EXTRACTSCAN": "19477", "SCANS": "19477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-1491000000-a22f6eed2053e21fdf7c"}, "peaks": [[53.867298, 95.0], [71.012497, 188.0], [87.358498, 117.0], [99.9244, 140.0], [149.023407, 175.0], [154.326599, 114.0], [164.047195, 336.0], [168.409103, 120.0], [173.543793, 160.0], [179.070694, 235.0], [190.026199, 437.0], [205.049103, 628.0], [206.858704, 148.0], [208.037796, 187.0], [213.533707, 118.0], [221.082199, 239.0], [223.060806, 999.0], [265.071991, 675.0], [287.685211, 141.0], [295.082611, 322.0], [325.092712, 602.0], [325.556396, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 168.1156 Da; putative annotation: 10-Hydroxy-2-decenoic acid; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341017", "EXTRACTSCAN": "19478", "SCANS": "19478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8900000000-fb7956fd641fdbaa3cfc"}, "peaks": [[55.920898, 155.0], [59.012501, 416.0], [67.922997, 131.0], [68.553398, 131.0], [71.012497, 259.0], [72.991798, 385.0], [85.028, 794.0], [89.388702, 160.0], [95.012604, 255.0], [99.007401, 311.0], [99.058296, 140.0], [113.023003, 637.0], [130.037399, 152.0], [139.111404, 504.0], [150.6884, 165.0], [150.743103, 159.0], [167.106903, 779.0], [185.117401, 999.0], [242.465393, 162.0], [318.950989, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 144.0422 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:6735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341018", "EXTRACTSCAN": "19479", "SCANS": "19479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3951100000-7d3a68545e732e5dbf95"}, "peaks": [[59.013199, 171.0], [60.992298, 147.0], [61.9841, 147.0], [71.007401, 171.0], [73.022903, 171.0], [75.600899, 147.0], [83.019699, 147.0], [89.023903, 343.0], [91.025398, 147.0], [94.008698, 147.0], [95.007401, 147.0], [97.020699, 171.0], [101.018799, 999.0], [102.478996, 147.0], [113.026299, 343.0], [119.032799, 685.0], [125.015602, 147.0], [141.007904, 147.0], [143.029404, 343.0], [149.046402, 147.0], [161.041901, 856.0], [177.038605, 147.0], [179.054504, 856.0], [181.074295, 147.0], [195.009399, 147.0], [197.034195, 147.0], [221.062805, 685.0], [234.046707, 147.0], [248.937698, 147.0], [251.061996, 147.0], [262.128601, 147.0], [263.066895, 514.0], [268.036591, 147.0], [269.026886, 147.0], [281.083496, 343.0], [282.109406, 147.0], [285.051208, 147.0], [287.071594, 147.0], [291.042786, 147.0], [324.941101, 147.0], [331.151886, 147.0], [349.086304, 147.0], [383.098694, 147.0], [385.120514, 147.0], [402.931793, 147.0], [422.979187, 147.0], [425.126587, 147.0], [437.116791, 147.0], [440.195709, 147.0], [441.133789, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 340.1019 Da; putative annotation: Lactobionic acid; putative formula: C12H20O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341019", "EXTRACTSCAN": "19480", "SCANS": "19480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gr-9401010000-5605eb4715286a0539f2"}, "peaks": [[53.8755, 104.0], [58.781601, 104.0], [59.012402, 406.0], [61.9869, 999.0], [65.228897, 108.0], [71.012497, 707.0], [72.991501, 182.0], [75.007401, 273.0], [78.957497, 718.0], [85.028198, 644.0], [87.007401, 399.0], [89.023003, 373.0], [92.175499, 159.0], [92.915802, 131.0], [101.022797, 260.0], [111.321198, 111.0], [112.9842, 158.0], [113.023201, 643.0], [115.002296, 458.0], [119.033501, 152.0], [119.945999, 135.0], [146.965103, 170.0], [175.968094, 174.0], [191.945297, 172.0], [222.741196, 128.0], [254.184692, 144.0], [309.774109, 143.0], [341.109406, 143.0], [343.122498, 135.0], [357.104095, 643.0], [428.027405, 248.0], [469.738007, 127.0], [533.134705, 986.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Ser (delta mass: 71.9849 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341020", "EXTRACTSCAN": "19481", "SCANS": "19481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-2890000000-b2170bee77167d9b7da0"}, "peaks": [[50.1646, 63.0], [57.111599, 79.0], [65.323303, 77.0], [72.870796, 83.0], [74.024597, 170.0], [84.831902, 71.0], [129.103394, 174.0], [138.083603, 87.0], [141.103699, 218.0], [169.098297, 154.0], [173.092896, 863.0], [201.088501, 366.0], [203.103699, 999.0], [213.087402, 194.0], [231.100601, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 656.3785 Da; putative annotation: N/A; putative formula: C35H52N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341021", "EXTRACTSCAN": "19482", "SCANS": "19482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8910201700-9545cb12ebe2cdf964be"}, "peaks": [[67.871597, 417.0], [71.012497, 308.0], [84.859901, 88.0], [85.027802, 148.0], [85.659302, 96.0], [89.023102, 89.0], [100.593697, 86.0], [101.0233, 304.0], [113.023102, 171.0], [113.986504, 92.0], [134.601501, 106.0], [135.206894, 94.0], [161.044495, 321.0], [193.563797, 81.0], [225.792496, 85.0], [264.153687, 87.0], [463.305206, 329.0], [625.358093, 257.0], [771.421387, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 628.3259 Da; putative annotation: N/A; putative formula: C46H45P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341022", "EXTRACTSCAN": "19483", "SCANS": "19483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2920000000-1e587b7280bae33e1367"}, "peaks": [[55.0173, 13.0], [58.1231, 11.0], [58.3009, 11.0], [59.012501, 111.0], [71.012497, 154.0], [73.028198, 204.0], [74.110298, 11.0], [80.338203, 11.0], [81.033096, 12.0], [83.012497, 91.0], [85.027901, 16.0], [87.007401, 18.0], [89.023003, 65.0], [95.012299, 16.0], [97.028297, 162.0], [101.023102, 999.0], [103.038803, 75.0], [110.531303, 11.0], [113.022797, 42.0], [115.038803, 78.0], [119.033501, 28.0], [125.023102, 15.0], [143.033905, 214.0], [145.0495, 20.0], [161.044601, 967.0], [163.060196, 310.0], [205.071198, 106.0], [230.690506, 11.0], [247.082108, 390.0], [248.819794, 11.0], [265.092804, 126.0], [325.113892, 241.0], [371.118896, 24.0], [398.483887, 12.0], [744.48053, 15.0], [791.38031, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 413.9672 Da; putative annotation: N/A; putative formula: C10H10N2O12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:8659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341023", "EXTRACTSCAN": "19484", "SCANS": "19484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9401100000-4f287ecd374a48ec5308"}, "peaks": [[50.445702, 200.0], [51.852299, 215.0], [54.747398, 194.0], [56.700001, 253.0], [59.013199, 999.0], [61.987801, 467.0], [63.821701, 254.0], [68.084602, 263.0], [71.013397, 732.0], [75.949699, 252.0], [76.030899, 263.0], [83.050003, 325.0], [85.029198, 412.0], [89.024002, 416.0], [91.914299, 323.0], [96.959999, 372.0], [98.955704, 483.0], [101.0243, 522.0], [104.021797, 259.0], [110.869598, 226.0], [113.072304, 243.0], [125.024597, 337.0], [131.035294, 469.0], [131.531998, 252.0], [169.014603, 649.0], [278.930908, 309.0], [332.216003, 255.0], [347.878693, 345.0], [356.970612, 620.0], [404.629211, 277.0], [422.096405, 304.0], [429.392487, 281.0], [520.650879, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 376.1179 Da; putative annotation: N/A; putative formula: C20H26OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341024", "EXTRACTSCAN": "19485", "SCANS": "19485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9800010000-a53fc7b4de8dcb20d639"}, "peaks": [[53.057301, 165.0], [57.033501, 347.0], [59.012901, 689.0], [71.012802, 326.0], [72.992203, 813.0], [73.028397, 999.0], [75.007896, 479.0], [83.012901, 271.0], [85.028702, 566.0], [87.007797, 661.0], [87.044701, 300.0], [95.049698, 248.0], [97.028503, 351.0], [99.044197, 265.0], [101.023499, 462.0], [107.049004, 210.0], [109.028397, 246.0], [111.044098, 333.0], [113.023399, 258.0], [115.038803, 261.0], [115.9198, 365.0], [116.927597, 471.0], [121.065102, 232.0], [123.044197, 314.0], [123.080498, 218.0], [125.023804, 189.0], [126.903503, 221.0], [127.039497, 295.0], [137.059494, 274.0], [145.048492, 210.0], [147.081497, 217.0], [149.059402, 200.0], [151.076096, 310.0], [157.048203, 162.0], [165.055695, 324.0], [225.7668, 340.0], [225.788696, 198.0], [303.130493, 218.0], [472.516205, 171.0], [539.179688, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 392.0941 Da; putative annotation: N/A; putative formula: C19H22O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No1_EtOAc_67_1_742_sub:scan:1798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341025", "EXTRACTSCAN": "19486", "SCANS": "19486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0942220000-fc7e9196a78918559630"}, "peaks": [[74.590202, 159.0], [105.134003, 263.0], [122.0355, 159.0], [123.044998, 444.0], [125.0214, 233.0], [149.020706, 181.0], [150.036697, 357.0], [151.040802, 999.0], [155.100906, 215.0], [159.056595, 263.0], [161.033203, 676.0], [161.063507, 164.0], [162.063797, 164.0], [167.764801, 185.0], [177.018204, 323.0], [177.726807, 263.0], [197.068893, 198.0], [204.4104, 177.0], [222.098694, 159.0], [229.061096, 202.0], [241.046295, 155.0], [245.076797, 245.0], [245.165894, 159.0], [253.043198, 181.0], [271.110413, 164.0], [272.070312, 194.0], [273.053192, 194.0], [289.078705, 452.0], [290.09491, 155.0], [299.050903, 164.0], [300.056488, 237.0], [301.058289, 233.0], [362.110901, 254.0], [381.118103, 177.0], [391.075012, 263.0], [400.108093, 198.0], [430.870605, 263.0], [476.124115, 159.0], [483.100494, 159.0], [491.166199, 289.0], [497.113007, 284.0], [497.635315, 194.0], [527.127625, 164.0], [530.199829, 207.0], [537.170105, 215.0], [537.213318, 159.0], [543.155579, 164.0], [552.664429, 211.0], [553.208618, 207.0], [561.154114, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 208.1099 Da; putative annotation: N/A; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:10353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341026", "EXTRACTSCAN": "19487", "SCANS": "19487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mvr-9723000000-c5b8e7f60534a93cc0ab"}, "peaks": [[54.340599, 80.0], [55.449402, 75.0], [55.783401, 84.0], [59.0131, 942.0], [60.250301, 81.0], [64.639099, 82.0], [65.562897, 87.0], [65.837097, 91.0], [69.324898, 85.0], [71.013199, 407.0], [80.382797, 83.0], [85.0289, 124.0], [89.024002, 986.0], [90.900902, 82.0], [91.301903, 84.0], [91.913498, 97.0], [101.024002, 774.0], [113.0243, 345.0], [116.928497, 431.0], [119.034798, 451.0], [119.429901, 95.0], [130.397598, 92.0], [131.035202, 110.0], [145.467804, 100.0], [151.441101, 106.0], [183.510605, 100.0], [193.123505, 236.0], [211.076508, 526.0], [215.477203, 99.0], [225.807602, 123.0], [277.586212, 113.0], [306.806488, 101.0], [327.910614, 96.0], [370.22229, 106.0], [373.187286, 999.0], [374.191315, 179.0], [403.471497, 102.0], [419.137695, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 42.9855 Da; putative annotation: N/A; putative formula: CHNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:1975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341027", "EXTRACTSCAN": "19488", "SCANS": "19488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9b-6793000000-a6ec353fae5204f841e1"}, "peaks": [[58.028198, 27.0], [72.007202, 23.0], [74.023102, 31.0], [78.957497, 228.0], [79.955597, 33.0], [82.064598, 199.0], [96.007401, 77.0], [96.9589, 41.0], [96.967903, 999.0], [98.023201, 128.0], [98.9543, 55.0], [98.972198, 52.0], [110.023201, 39.0], [112.038399, 29.0], [113.033699, 36.0], [126.054199, 223.0], [128.033401, 62.0], [130.048996, 26.0], [135.029404, 145.0], [145.096405, 279.0], [151.024094, 36.0], [162.054398, 144.0], [181.096802, 52.0], [187.106903, 815.0], [188.034103, 47.0], [198.937897, 43.0], [199.107895, 32.0], [204.031693, 243.0], [206.044205, 300.0], [215.999893, 40.0], [223.071106, 58.0], [225.049393, 22.0], [225.086395, 235.0], [226.012695, 26.0], [232.006805, 73.0], [240.106201, 39.0], [240.134003, 23.0], [240.170395, 27.0], [241.979202, 127.0], [242.113007, 30.0], [259.0177, 394.0], [267.096893, 519.0], [284.088806, 28.0], [284.122314, 164.0], [285.106812, 42.0], [285.138306, 24.0], [286.001495, 96.0], [302.000092, 34.0], [302.134186, 734.0], [302.170502, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 212.0448 Da; putative annotation: N/A; putative formula: C6H13O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341028", "EXTRACTSCAN": "19489", "SCANS": "19489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-776bd77654376bf79cfe"}, "peaks": [[59.013199, 124.0], [71.013298, 77.0], [74.0242, 31.0], [75.008202, 88.0], [78.958603, 128.0], [87.008301, 44.0], [88.040001, 34.0], [89.0214, 34.0], [89.024002, 302.0], [90.027496, 26.0], [96.9599, 33.0], [96.969398, 272.0], [101.0242, 199.0], [104.035202, 251.0], [105.019096, 26.0], [110.985199, 207.0], [113.024399, 103.0], [116.0354, 53.0], [118.051003, 251.0], [119.034897, 107.0], [130.050797, 111.0], [132.030197, 32.0], [136.917496, 25.0], [143.034698, 46.0], [146.045502, 39.0], [146.661697, 24.0], [147.029999, 65.0], [159.0298, 30.0], [160.0616, 47.0], [161.045395, 56.0], [165.033096, 35.0], [165.040298, 999.0], [166.043594, 278.0], [167.044693, 92.0], [168.943604, 149.0], [170.404999, 25.0], [170.953094, 27.0], [176.056396, 99.0], [176.935806, 40.0], [179.055893, 240.0], [190.072006, 65.0], [195.051102, 141.0], [214.048706, 46.0], [231.110107, 56.0], [234.064301, 28.0], [245.133499, 24.0], [266.088501, 69.0], [280.103699, 45.0], [341.108704, 252.0], [377.085785, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1190.8915 Da; putative annotation: N/A; putative formula: C82H110N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1351.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B1:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341029", "EXTRACTSCAN": "19490", "SCANS": "19490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8900000010-c324618b7b3f6237529a"}, "peaks": [[69.5728, 272.0], [71.013802, 486.0], [73.029602, 331.0], [76.738899, 247.0], [83.543999, 230.0], [85.029999, 323.0], [87.0093, 381.0], [98.062103, 257.0], [101.024902, 322.0], [110.733498, 220.0], [111.444298, 207.0], [112.040604, 291.0], [113.024902, 999.0], [127.2341, 247.0], [156.471497, 232.0], [161.0466, 551.0], [829.408203, 258.0], [888.613403, 304.0], [1031.415894, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 486.233 Da; putative annotation: N/A; putative formula: C21H34N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341030", "EXTRACTSCAN": "19491", "SCANS": "19491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-8910000000-1d12123e8c7567e42ee8"}, "peaks": [[55.018101, 60.0], [59.012901, 194.0], [59.0406, 65.0], [59.572498, 56.0], [66.042297, 60.0], [71.012802, 213.0], [72.812202, 76.0], [72.992104, 65.0], [73.028503, 214.0], [75.007401, 80.0], [79.017899, 103.0], [83.012802, 252.0], [85.028397, 530.0], [85.096298, 55.0], [87.007896, 80.0], [89.023499, 401.0], [95.012901, 78.0], [97.028503, 155.0], [99.007698, 271.0], [99.044197, 98.0], [100.779099, 74.0], [101.0233, 191.0], [101.030296, 79.0], [113.023499, 999.0], [114.031097, 129.0], [115.039101, 106.0], [117.054298, 60.0], [127.038902, 114.0], [129.018906, 90.0], [131.033493, 88.0], [131.071106, 60.0], [133.049698, 264.0], [137.023895, 135.0], [143.033997, 304.0], [157.050095, 325.0], [173.0457, 76.0], [183.040604, 55.0], [187.060394, 70.0], [195.274002, 69.0], [219.086899, 104.0], [221.410294, 123.0], [221.435104, 135.0], [263.113708, 107.0], [295.338989, 60.0], [314.740387, 85.0], [319.138306, 63.0], [335.41629, 65.0], [594.33313, 69.0], [647.27478, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 158.9975 Da; putative annotation: N/A; putative formula: C7H2N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341031", "EXTRACTSCAN": "19492", "SCANS": "19492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-6910000000-b54e4b78787eb0d8f8f2"}, "peaks": [[57.033501, 271.0], [58.028702, 174.0], [59.012798, 621.0], [71.012703, 358.0], [72.992104, 416.0], [73.028397, 181.0], [74.023697, 147.0], [80.964104, 229.0], [83.012802, 269.0], [85.028397, 290.0], [86.023697, 153.0], [87.007896, 430.0], [89.023399, 160.0], [96.959, 194.0], [97.028397, 192.0], [99.007599, 153.0], [100.039497, 999.0], [101.0233, 159.0], [109.028397, 141.0], [110.023804, 229.0], [111.007797, 144.0], [111.044197, 136.0], [112.039398, 815.0], [113.023399, 409.0], [116.0345, 121.0], [124.039299, 209.0], [125.0233, 121.0], [126.055099, 122.0], [127.039001, 177.0], [128.034195, 243.0], [129.018402, 142.0], [133.064606, 121.0], [136.039703, 145.0], [138.054901, 226.0], [142.050293, 165.0], [154.050293, 167.0], [161.096298, 161.0], [163.075897, 146.0], [176.071396, 133.0], [177.054794, 126.0], [187.112, 167.0], [189.039795, 173.0], [189.091202, 161.0], [190.086594, 121.0], [202.071503, 338.0], [211.853607, 198.0], [227.103195, 137.0], [232.097595, 152.0], [250.107498, 128.0], [293.102814, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 428.2897 Da; putative annotation: N/A; putative formula: C23H44N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "648.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:6832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341032", "EXTRACTSCAN": "19493", "SCANS": "19493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3611209000-34f8026da97ab7fae5ae"}, "peaks": [[53.5681, 15.0], [59.0135, 81.0], [72.045303, 54.0], [79.073097, 17.0], [79.9571, 18.0], [89.0243, 62.0], [92.061501, 24.0], [96.960098, 96.0], [100.040298, 215.0], [101.0243, 157.0], [119.034798, 274.0], [142.051102, 54.0], [220.082108, 21.0], [279.615692, 89.0], [280.116089, 40.0], [280.623199, 21.0], [296.61499, 21.0], [303.109314, 123.0], [303.613098, 37.0], [427.285492, 228.0], [495.663696, 24.0], [525.255676, 20.0], [648.378113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 340.1675 Da; putative annotation: N/A; putative formula: C21H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341033", "EXTRACTSCAN": "19494", "SCANS": "19494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-3975400000-ea9428e12cf023853bd0"}, "peaks": [[51.681801, 10.0], [51.683998, 32.0], [59.013599, 56.0], [71.013802, 66.0], [71.049896, 12.0], [72.992897, 37.0], [75.008598, 33.0], [79.503098, 10.0], [83.145699, 12.0], [85.029297, 125.0], [89.0243, 43.0], [91.629204, 11.0], [92.061302, 13.0], [94.999001, 10.0], [95.013802, 44.0], [99.008598, 46.0], [101.024002, 13.0], [103.003601, 66.0], [113.016296, 19.0], [113.0243, 469.0], [115.003899, 14.0], [117.019402, 16.0], [129.019302, 16.0], [131.034805, 24.0], [133.014496, 11.0], [154.996506, 25.0], [157.013794, 29.0], [163.024796, 16.0], [175.024597, 189.0], [181.473999, 10.0], [193.035202, 425.0], [245.115997, 105.0], [252.560501, 11.0], [267.124512, 25.0], [289.105896, 999.0], [292.637787, 12.0], [313.181091, 196.0], [357.126007, 26.0], [357.170593, 516.0], [399.895996, 12.0], [456.223785, 11.0], [465.137909, 590.0], [465.248688, 37.0], [465.308685, 67.0], [475.2948, 13.0], [533.192688, 58.0], [533.299683, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 144.0578 Da; putative annotation: N/A; putative formula: C10H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341034", "EXTRACTSCAN": "19495", "SCANS": "19495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-8920000000-bdcedc65e7ae9ad1aa9b"}, "peaks": [[55.018101, 150.0], [57.0336, 210.0], [59.012901, 446.0], [71.012901, 254.0], [72.992104, 596.0], [73.028397, 896.0], [75.007797, 452.0], [81.0336, 168.0], [83.012901, 234.0], [85.028397, 306.0], [87.007896, 498.0], [87.044296, 159.0], [95.049797, 179.0], [97.028503, 284.0], [99.007896, 178.0], [99.044502, 239.0], [101.023697, 354.0], [109.0289, 149.0], [109.065498, 151.0], [111.008202, 159.0], [111.044502, 321.0], [113.023499, 262.0], [113.060097, 184.0], [115.039001, 213.0], [121.0644, 176.0], [125.022903, 229.0], [125.059601, 182.0], [127.039597, 155.0], [129.018204, 174.0], [135.0811, 169.0], [137.059799, 223.0], [139.039505, 187.0], [139.076401, 196.0], [149.059998, 281.0], [151.075897, 172.0], [153.055298, 210.0], [161.060501, 215.0], [163.076508, 219.0], [165.055801, 176.0], [175.075806, 185.0], [177.0914, 207.0], [179.070801, 305.0], [189.091293, 165.0], [191.071503, 252.0], [215.107895, 191.0], [219.937805, 999.0], [245.118103, 156.0], [303.161591, 276.0], [321.137299, 162.0], [485.206604, 551.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 562.2991 Da; putative annotation: N/A; putative formula: C33H38N8O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341035", "EXTRACTSCAN": "19496", "SCANS": "19496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5911000000-e9be669789740f7ef923"}, "peaks": [[55.043598, 52.0], [56.731998, 50.0], [59.012699, 144.0], [60.564899, 50.0], [63.742699, 50.0], [71.012604, 159.0], [73.028297, 252.0], [83.012703, 85.0], [84.700996, 52.0], [88.946198, 58.0], [97.028503, 114.0], [101.0233, 999.0], [103.658798, 52.0], [113.023399, 90.0], [113.365303, 51.0], [115.038803, 94.0], [143.0336, 156.0], [161.044403, 272.0], [163.060303, 133.0], [205.070404, 111.0], [247.081406, 110.0], [249.062897, 53.0], [303.032196, 56.0], [303.493103, 126.0], [303.515594, 105.0], [303.922089, 55.0], [334.801086, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 514.3219 Da; putative annotation: N/A; putative formula: C32H43N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341036", "EXTRACTSCAN": "19497", "SCANS": "19497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3921000000-80c43061f22e8e2bec98"}, "peaks": [[59.012798, 160.0], [65.888397, 69.0], [69.052399, 69.0], [71.012802, 132.0], [89.023399, 377.0], [106.6632, 73.0], [113.0233, 79.0], [119.033997, 130.0], [121.065598, 83.0], [139.172195, 82.0], [161.045105, 106.0], [162.076294, 162.0], [163.953796, 78.0], [179.055298, 999.0], [186.391495, 78.0], [187.071899, 130.0], [217.996094, 130.0], [225.061401, 353.0], [285.92099, 83.0], [303.502411, 142.0], [366.979004, 84.0], [370.026215, 85.0], [372.895386, 83.0], [465.765411, 89.0], [590.384583, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 69.0578 Da; putative annotation: N/A; putative formula: C4H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341037", "EXTRACTSCAN": "19498", "SCANS": "19498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9010000000-32f8372f1063ff97ad01"}, "peaks": [[53.015701, 117.0], [57.037701, 125.0], [59.013199, 751.0], [59.270302, 122.0], [66.222504, 151.0], [71.013298, 448.0], [73.028999, 661.0], [85.029099, 312.0], [86.060799, 999.0], [93.890404, 145.0], [98.2882, 152.0], [99.428703, 132.0], [131.388794, 138.0], [172.097794, 299.0], [200.251007, 151.0], [250.130295, 724.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 55.9855 Da; putative annotation: N/A; putative formula: CN2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-3-E137_IR002__203:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341038", "EXTRACTSCAN": "19499", "SCANS": "19499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1900000000-e48b63bbc92e7719a00f"}, "peaks": [[51.949001, 19.0], [59.012299, 25.0], [61.6562, 20.0], [61.674, 23.0], [61.986698, 48.0], [71.539001, 20.0], [82.028099, 289.0], [86.5625, 23.0], [90.925201, 27.0], [93.0429, 21.0], [94.028603, 49.0], [97.027901, 42.0], [98.595802, 26.0], [108.007599, 40.0], [109.039398, 25.0], [122.023003, 41.0], [124.026604, 39.0], [124.039001, 208.0], [125.034302, 713.0], [137.0345, 265.0], [139.050797, 39.0], [150.018906, 33.0], [165.580704, 23.0], [167.045105, 999.0], [167.059097, 53.0], [168.435699, 23.0], [179.045303, 37.0], [197.056396, 307.0], [241.046997, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 115.0879 Da; putative annotation: N/A; putative formula: C3H9N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:3934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341039", "EXTRACTSCAN": "19500", "SCANS": "19500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5790000000-05fe9fd47a3fb3822917"}, "peaks": [[59.012299, 449.0], [71.012299, 49.0], [74.023201, 161.0], [75.007202, 181.0], [76.978302, 89.0], [78.975403, 39.0], [85.027901, 334.0], [85.039299, 35.0], [86.031097, 43.0], [87.007004, 46.0], [87.054703, 32.0], [89.022797, 35.0], [95.0121, 108.0], [97.038803, 41.0], [99.007004, 149.0], [99.054497, 140.0], [103.001999, 65.0], [113.022697, 932.0], [114.026199, 132.0], [115.001503, 36.0], [117.017403, 68.0], [126.9991, 167.0], [129.017395, 54.0], [129.056702, 34.0], [130.064301, 78.0], [131.044296, 376.0], [141.015198, 76.0], [157.075394, 47.0], [157.929199, 63.0], [165.9552, 31.0], [175.022995, 246.0], [176.026001, 53.0], [189.955307, 42.0], [203.080597, 43.0], [205.970703, 40.0], [207.965805, 176.0], [216.112396, 106.0], [228.112106, 97.0], [229.859894, 31.0], [229.970505, 38.0], [244.104706, 33.0], [246.121399, 42.0], [253.010101, 207.0], [254.013199, 106.0], [255.007599, 204.0], [260.102386, 999.0], [261.106415, 48.0], [289.990814, 155.0], [290.112396, 733.0], [290.184998, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 121.9069 Da; putative annotation: N/A; putative formula: H-2N2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_30_PJ63:scan:3856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341040", "EXTRACTSCAN": "19501", "SCANS": "19501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-c4fa396467cc2e285c8e"}, "peaks": [[55.199402, 206.0], [55.199902, 310.0], [55.200401, 358.0], [55.200901, 320.0], [55.201401, 211.0], [63.944, 234.0], [63.944599, 293.0], [63.945202, 252.0], [66.732002, 259.0], [66.732597, 312.0], [66.733299, 271.0], [80.130798, 239.0], [80.131599, 356.0], [80.1325, 371.0], [80.1334, 271.0], [110.012199, 181.0], [110.013603, 277.0], [110.014999, 324.0], [110.016403, 296.0], [110.0177, 209.0], [115.637398, 233.0], [115.638802, 309.0], [115.640297, 279.0], [122.034798, 245.0], [122.0364, 302.0], [122.038002, 270.0], [143.9496, 188.0], [143.951706, 311.0], [143.953796, 334.0], [143.955902, 243.0], [149.126099, 265.0], [149.128296, 324.0], [149.130493, 291.0], [149.132599, 187.0], [175.936905, 278.0], [175.939697, 440.0], [175.942505, 510.0], [175.945297, 439.0], [175.948105, 270.0], [186.321594, 285.0], [186.324707, 331.0], [186.327698, 258.0], [187.935104, 362.0], [187.938202, 697.0], [187.941299, 999.0], [187.944397, 843.0], [187.947495, 486.0], [224.4841, 270.0], [224.488098, 319.0], [224.492096, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 140.0109 Da; putative annotation: N/A; putative formula: C6H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341041", "EXTRACTSCAN": "19502", "SCANS": "19502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9601000000-d7212819a85e19ed10f4"}, "peaks": [[59.012501, 486.0], [68.9813, 192.0], [69.033096, 222.0], [70.413696, 207.0], [70.417, 442.0], [71.012299, 316.0], [75.322998, 166.0], [75.953201, 169.0], [76.897903, 237.0], [85.028099, 394.0], [89.022903, 205.0], [94.713203, 182.0], [111.007004, 425.0], [113.022903, 340.0], [118.472397, 203.0], [139.001999, 999.0], [167.094193, 233.0], [319.066589, 406.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 778.4479 Da; putative annotation: N/A; putative formula: C50H70O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.504000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_06-01:scan:1533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341042", "EXTRACTSCAN": "19503", "SCANS": "19503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9620000000-ea69c8bf6e880d17f9a4"}, "peaks": [[52.562698, 210.0], [53.2603, 230.0], [53.431801, 219.0], [59.0131, 865.0], [69.072701, 221.0], [71.013298, 596.0], [73.0289, 268.0], [85.029198, 999.0], [89.0243, 739.0], [91.7006, 249.0], [91.911697, 311.0], [91.9142, 384.0], [95.013901, 274.0], [99.009003, 356.0], [101.024399, 716.0], [112.985901, 606.0], [113.024498, 465.0], [114.634499, 248.0], [130.847397, 236.0], [131.035095, 362.0], [139.003693, 302.0], [161.045898, 599.0], [167.7789, 232.0], [179.056503, 446.0], [204.415207, 318.0], [211.874603, 323.0], [221.067001, 392.0], [244.961395, 238.0], [249.536804, 242.0], [498.270813, 282.0], [649.906372, 269.0], [752.673523, 284.0], [780.111328, 265.0], [880.524292, 288.0], [930.746582, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 34:0 (delta mass: 45.0186 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D3_TS_B_Hilic_Neg:scan:4397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341043", "EXTRACTSCAN": "19504", "SCANS": "19504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0390050000-578c206f79df85d4b58c"}, "peaks": [[74.566002, 29.0], [80.258003, 27.0], [111.820099, 31.0], [120.662598, 29.0], [127.709999, 32.0], [156.191498, 26.0], [173.405106, 339.0], [174.955093, 142.0], [196.353302, 27.0], [208.500595, 27.0], [238.235397, 33.0], [242.942398, 72.0], [251.9431, 30.0], [253.014603, 36.0], [255.231598, 926.0], [280.262512, 37.0], [281.247192, 221.0], [299.257385, 225.0], [340.904694, 33.0], [347.443909, 29.0], [412.233795, 28.0], [480.647491, 29.0], [537.487793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 808.4605 Da; putative annotation: N/A; putative formula: C41H64N10O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_15_HILICneg:scan:10082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341044", "EXTRACTSCAN": "19505", "SCANS": "19505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-5920000004-0f3a9ea328c53667f00a"}, "peaks": [[71.013802, 297.0], [85.0299, 346.0], [89.024696, 362.0], [99.009399, 278.0], [101.025002, 310.0], [106.505302, 411.0], [113.024696, 481.0], [131.035294, 234.0], [152.022797, 153.0], [161.045898, 354.0], [221.067307, 506.0], [371.402313, 174.0], [610.626526, 199.0], [832.188293, 205.0], [957.509705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 236.0257 Da; putative annotation: N/A; putative formula: C10H8N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:5903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341045", "EXTRACTSCAN": "19506", "SCANS": "19506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-14xl-4942000000-a149e7f28f146cff1329"}, "peaks": [[41.002201, 285.0], [59.011002, 999.0], [61.9907, 285.0], [73.030098, 285.0], [73.937202, 285.0], [85.029198, 285.0], [86.029999, 285.0], [89.018501, 666.0], [101.024399, 666.0], [104.352501, 285.0], [111.012199, 285.0], [113.017197, 333.0], [118.977501, 285.0], [120.032997, 285.0], [131.027496, 999.0], [138.062698, 285.0], [141.009399, 285.0], [148.993103, 285.0], [153.003006, 333.0], [154.061798, 285.0], [155.099701, 285.0], [161.039902, 285.0], [168.997498, 285.0], [178.030899, 285.0], [183.145096, 285.0], [187.082199, 285.0], [193.090607, 285.0], [213.029404, 285.0], [221.075104, 666.0], [222.047897, 333.0], [224.048096, 285.0], [227.045303, 285.0], [232.053299, 285.0], [243.049896, 666.0], [278.983002, 285.0], [281.062012, 285.0], [296.975311, 285.0], [303.036591, 285.0], [324.125397, 285.0], [345.098206, 285.0], [367.253296, 285.0], [385.095215, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 630.503 Da; putative annotation: N/A; putative formula: C44H62N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.549000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:5152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341046", "EXTRACTSCAN": "19507", "SCANS": "19507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-7602102900-a987e1862d3591c8ce41"}, "peaks": [[55.115799, 22.0], [59.012501, 294.0], [61.986698, 138.0], [62.7939, 22.0], [71.012604, 212.0], [78.957603, 21.0], [83.012703, 49.0], [85.027702, 116.0], [86.446899, 25.0], [86.619499, 40.0], [89.022499, 48.0], [90.819298, 23.0], [95.011597, 34.0], [101.023499, 38.0], [111.007202, 37.0], [113.023102, 424.0], [131.034103, 292.0], [146.968201, 26.0], [155.035202, 34.0], [171.007202, 41.0], [199.347595, 26.0], [202.565308, 23.0], [245.065308, 59.0], [270.009186, 27.0], [387.259705, 31.0], [389.269592, 48.0], [391.287415, 207.0], [473.36319, 258.0], [517.351624, 60.0], [605.405518, 345.0], [659.929626, 29.0], [719.433228, 198.0], [737.443787, 87.0], [779.54657, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Cyano-4-fluoroindole (delta mass: 28.0178 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341047", "EXTRACTSCAN": "19508", "SCANS": "19508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-4900000000-1985dc4eddd8e0da00fd"}, "peaks": [[59.013401, 976.0], [61.9888, 667.0], [117.036301, 687.0], [139.043106, 999.0], [139.056396, 999.0], [159.046204, 801.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380361-01![(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:10655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341048", "EXTRACTSCAN": "19509", "SCANS": "19509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-6491000000-2935553612363f807b5b"}, "peaks": [[50.320801, 140.0], [51.0266, 125.0], [56.418201, 136.0], [59.0131, 208.0], [61.638699, 155.0], [67.618301, 134.0], [70.337997, 127.0], [70.602501, 133.0], [83.049698, 325.0], [86.629799, 143.0], [89.024101, 287.0], [91.912201, 200.0], [91.914597, 213.0], [112.985497, 292.0], [113.024399, 227.0], [114.561302, 201.0], [125.125504, 159.0], [189.091995, 473.0], [195.274597, 162.0], [205.050201, 321.0], [205.087097, 186.0], [206.057693, 230.0], [221.082199, 427.0], [223.061096, 946.0], [265.071503, 999.0], [295.081299, 277.0], [325.092407, 236.0], [327.123901, 169.0], [451.927094, 201.0], [595.405518, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 178.0996 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A11:scan:777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341049", "EXTRACTSCAN": "19510", "SCANS": "19510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9830000000-77e620a983198a04839f"}, "peaks": [[57.033901, 229.0], [59.013199, 999.0], [69.034103, 115.0], [71.013199, 92.0], [73.028999, 170.0], [81.034302, 83.0], [83.050003, 196.0], [85.029297, 338.0], [87.008499, 75.0], [87.0448, 92.0], [92.147499, 66.0], [97.029602, 245.0], [97.065804, 188.0], [99.045097, 326.0], [101.061096, 72.0], [109.066498, 154.0], [111.045303, 159.0], [112.169899, 76.0], [113.125702, 71.0], [115.040497, 266.0], [115.076599, 105.0], [117.0364, 107.0], [123.081398, 95.0], [125.024498, 62.0], [125.060997, 278.0], [125.097397, 408.0], [127.040398, 113.0], [127.077003, 113.0], [129.056198, 85.0], [137.060898, 123.0], [137.096893, 72.0], [139.077103, 66.0], [153.0923, 93.0], [163.1138, 92.0], [171.066299, 82.0], [181.123306, 82.0], [185.083206, 90.0], [187.0979, 135.0], [195.1035, 86.0], [216.672806, 65.0], [225.150497, 217.0], [241.108994, 98.0], [251.131104, 121.0], [251.168106, 75.0], [266.725403, 63.0], [269.138794, 147.0], [269.177307, 235.0], [271.118286, 107.0], [295.11969, 91.0], [295.154388, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 89.9766 Da; putative annotation: N/A; putative formula: C4H-1N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB1:scan:689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341050", "EXTRACTSCAN": "19511", "SCANS": "19511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4900000000-66c08246802878abb27f"}, "peaks": [[59.014301, 852.0], [60.017799, 76.0], [80.918098, 235.0], [88.0383, 122.0], [89.024597, 277.0], [102.984802, 662.0], [108.042603, 203.0], [122.060097, 72.0], [150.054703, 999.0], [154.066498, 405.0], [168.068802, 930.0], [212.014008, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 43.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S029:scan:8772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341051", "EXTRACTSCAN": "19512", "SCANS": "19512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-c3c75dba24c272243635"}, "peaks": [[118.029198, 411.0], [119.049202, 59.0], [134.058807, 188.0], [147.030701, 362.0], [162.059799, 999.0], [199.073196, 77.0], [204.062607, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 617.6061 Da; putative annotation: N/A; putative formula: C40H79N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "958.715000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341052", "EXTRACTSCAN": "19513", "SCANS": "19513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4901000000-fe1b5a0fdcd4da66b745"}, "peaks": [[83.013, 53.0], [85.028603, 197.0], [87.008003, 109.0], [89.023499, 895.0], [93.462502, 46.0], [95.012802, 74.0], [95.774902, 44.0], [101.023399, 999.0], [113.023399, 684.0], [119.033997, 300.0], [125.024498, 50.0], [131.034195, 72.0], [132.343399, 52.0], [134.807693, 45.0], [143.034103, 216.0], [161.044998, 161.0], [179.055405, 213.0], [221.065903, 119.0], [227.183197, 55.0], [305.019989, 63.0], [305.055206, 106.0], [353.34259, 79.0], [378.374207, 152.0], [634.613403, 275.0], [766.139709, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 344.3511 Da; putative annotation: N/A; putative formula: C24H44N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:2104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341053", "EXTRACTSCAN": "19514", "SCANS": "19514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-3259200000-4de82b363dba823b031e"}, "peaks": [[59.012402, 636.0], [61.9869, 43.0], [66.224602, 203.0], [71.012398, 56.0], [78.957603, 52.0], [87.661598, 24.0], [89.022797, 180.0], [89.652397, 25.0], [96.920898, 112.0], [101.023003, 44.0], [106.828003, 26.0], [113.0233, 28.0], [119.033401, 177.0], [121.027901, 106.0], [152.994293, 113.0], [161.0448, 35.0], [171.1017, 30.0], [179.055801, 305.0], [180.058701, 59.0], [195.138107, 44.0], [221.118301, 39.0], [227.200897, 53.0], [247.913101, 28.0], [253.217407, 312.0], [255.233704, 294.0], [279.232086, 251.0], [281.247894, 428.0], [282.252686, 35.0], [283.265686, 312.0], [284.267212, 113.0], [303.232086, 44.0], [325.183899, 36.0], [327.232086, 39.0], [341.108185, 952.0], [342.111389, 587.0], [343.112915, 999.0], [343.218292, 136.0], [357.188904, 40.0], [375.504791, 27.0], [381.232513, 58.0], [389.210297, 49.0], [391.551392, 26.0], [398.944397, 30.0], [403.260803, 104.0], [405.222809, 660.0], [417.240387, 25.0], [427.372314, 25.0], [508.3125, 27.0], [595.124878, 117.0], [597.694519, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 41.8985 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097149_n:scan:2806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341054", "EXTRACTSCAN": "19515", "SCANS": "19515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-2950000000-151cd16309cc11975785"}, "peaks": [[53.910801, 80.0], [55.564999, 97.0], [65.013, 288.0], [66.0084, 210.0], [80.781601, 106.0], [82.039703, 231.0], [83.023499, 160.0], [95.647697, 106.0], [101.820099, 108.0], [106.039803, 999.0], [107.035301, 189.0], [107.0429, 180.0], [120.055298, 105.0], [121.050697, 246.0], [131.034897, 157.0], [132.055695, 229.0], [133.894104, 102.0], [144.054901, 131.0], [145.051193, 161.0], [147.066803, 185.0], [156.055298, 213.0], [157.050995, 305.0], [159.065903, 163.0], [171.066803, 182.0], [172.061996, 170.0], [178.350906, 107.0], [178.991592, 242.0], [183.067703, 159.0], [185.082397, 156.0], [197.084, 183.0], [198.078506, 200.0], [200.091705, 113.0], [206.987793, 340.0], [216.9897, 126.0], [225.090805, 366.0], [226.993393, 556.0], [239.106796, 143.0], [247.000702, 366.0], [266.116394, 180.0], [266.987091, 493.0], [267.114288, 188.0], [267.140594, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 43.4371 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S025:scan:12169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341055", "EXTRACTSCAN": "19516", "SCANS": "19516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0920000000-78bd182b2247bea966d4"}, "peaks": [[106.040901, 139.0], [108.044899, 54.0], [119.0495, 442.0], [121.028, 26.0], [127.050797, 26.0], [130.044693, 99.0], [131.050003, 87.0], [132.056793, 80.0], [133.069305, 67.0], [145.030899, 63.0], [146.0625, 28.0], [147.045898, 253.0], [148.078201, 275.0], [149.079605, 43.0], [174.058594, 140.0], [176.071198, 999.0], [177.077301, 126.0], [213.085297, 102.0], [213.115204, 68.0], [213.999893, 51.0], [215.004395, 127.0], [215.130798, 34.0], [217.029404, 52.0], [218.059494, 236.0], [219.379196, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 252.0848 Da; putative annotation: N/A; putative formula: C12H17N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-3-E186_IR002__326:scan:1845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341056", "EXTRACTSCAN": "19517", "SCANS": "19517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-3902000000-0a69f22a8c936e8e7651"}, "peaks": [[59.012199, 828.0], [122.036003, 33.0], [146.035995, 92.0], [149.022903, 85.0], [150.031006, 384.0], [151.038605, 35.0], [161.059494, 50.0], [164.0466, 137.0], [165.054703, 999.0], [179.070404, 166.0], [180.041794, 36.0], [195.065506, 250.0], [297.114014, 11.0], [312.100891, 70.0], [327.123901, 298.0], [375.144714, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(5,7-Dimethoxy-4-oxochromen-2-yl)propanoic acid (delta mass: 88.0527 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_95:scan:1666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341057", "EXTRACTSCAN": "19518", "SCANS": "19518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0039000000-7dc1c3b86aae49b3b9aa"}, "peaks": [[149.176498, 10.0], [177.059204, 12.0], [187.069199, 10.0], [189.069504, 13.0], [201.049698, 15.0], [215.061798, 30.0], [217.158096, 22.0], [219.192902, 13.0], [227.130707, 11.0], [232.053299, 22.0], [233.188004, 80.0], [241.105606, 11.0], [245.145905, 16.0], [247.077393, 14.0], [249.175507, 26.0], [250.919098, 10.0], [259.113892, 78.0], [261.028809, 13.0], [262.963898, 24.0], [275.029388, 22.0], [276.216095, 11.0], [277.075592, 231.0], [284.994293, 10.0], [289.151215, 34.0], [291.103088, 10.0], [293.107697, 30.0], [302.230896, 11.0], [303.097198, 193.0], [319.069702, 39.0], [320.198303, 50.0], [321.149292, 999.0], [333.217987, 51.0], [337.192413, 12.0], [346.011505, 30.0], [347.115112, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 163.0563 Da; putative annotation: N/A; putative formula: C8H9N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_H1_H6:scan:3594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341058", "EXTRACTSCAN": "19519", "SCANS": "19519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-6920000000-d8abda0badd78cd55ebc"}, "peaks": [[50.674702, 91.0], [54.716499, 104.0], [63.568802, 82.0], [71.013199, 389.0], [80.446404, 101.0], [84.366898, 90.0], [89.0242, 999.0], [90.027199, 357.0], [91.782097, 96.0], [101.024002, 520.0], [102.027397, 227.0], [114.027, 112.0], [118.188202, 93.0], [119.034302, 343.0], [120.037903, 129.0], [131.033997, 97.0], [131.847794, 98.0], [145.406097, 105.0], [150.139496, 110.0], [173.457901, 910.0], [179.056107, 234.0], [180.058899, 236.0], [221.065903, 168.0], [222.069397, 326.0], [238.243393, 92.0], [278.125397, 147.0], [292.68869, 112.0], [328.588287, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 2.0144 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E39_NEG:scan:11476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341059", "EXTRACTSCAN": "19520", "SCANS": "19520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ds-9800000000-26a2cdd22f95461a76bd"}, "peaks": [[59.012501, 701.0], [60.416599, 280.0], [65.997299, 332.0], [71.012497, 999.0], [80.539703, 301.0], [83.206596, 231.0], [89.023102, 290.0], [96.775497, 549.0], [96.781502, 532.0], [101.0233, 480.0], [108.936203, 467.0], [118.8983, 986.0], [124.955299, 237.0], [131.034393, 251.0], [136.014999, 424.0], [136.931, 510.0], [137.796707, 231.0], [151.059097, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 244.1308 Da; putative annotation: 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid; putative formula: C12H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:8454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341060", "EXTRACTSCAN": "19521", "SCANS": "19521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-5910100000-d78fab89413681d6c1be"}, "peaks": [[50.766998, 63.0], [56.460602, 62.0], [57.6959, 71.0], [59.013199, 207.0], [62.3027, 62.0], [70.184998, 86.0], [71.013298, 271.0], [72.992699, 102.0], [75.0084, 179.0], [76.429703, 63.0], [85.029198, 294.0], [86.238602, 66.0], [89.024101, 131.0], [91.912697, 168.0], [96.578102, 76.0], [99.008598, 140.0], [101.0242, 107.0], [106.684502, 72.0], [107.797798, 82.0], [113.024498, 381.0], [122.789902, 74.0], [125.024399, 107.0], [125.097298, 999.0], [129.025803, 69.0], [152.897293, 69.0], [163.040207, 83.0], [187.097504, 912.0], [188.101105, 111.0], [192.0634, 74.0], [245.742798, 74.0], [249.061203, 199.0], [254.533707, 80.0], [261.134308, 210.0], [267.431396, 76.0], [337.253387, 90.0], [345.97821, 85.0], [356.080414, 81.0], [367.385498, 80.0], [426.012512, 80.0], [432.055298, 72.0], [437.166107, 485.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 344.1475 Da; putative annotation: 2-(2-((Hexopyranosyloxy)methyl)-3-methylcyclopent-2-en-1-yl)-3-hydroxypropanoic acid; putative formula: C16H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341061", "EXTRACTSCAN": "19522", "SCANS": "19522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kga-9700000000-45f94ea057e1ca1ef6ce"}, "peaks": [[59.013199, 611.0], [59.016102, 21.0], [71.013, 531.0], [72.9925, 15.0], [73.028603, 67.0], [85.028801, 58.0], [85.214302, 11.0], [87.008301, 26.0], [89.019402, 14.0], [89.024101, 999.0], [89.0298, 20.0], [96.959702, 69.0], [101.0243, 501.0], [101.031097, 17.0], [111.821602, 11.0], [113.024399, 148.0], [119.034897, 60.0], [123.659103, 11.0], [125.728699, 11.0], [131.034897, 396.0], [149.044601, 741.0], [149.385498, 11.0], [161.025101, 15.0], [191.055603, 164.0], [210.138, 11.0], [211.100601, 12.0], [373.149689, 17.0], [493.194885, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 176.0692 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A5M_Neg_MS2_rep1:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341062", "EXTRACTSCAN": "19523", "SCANS": "19523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0309-6904000000-c7c26d3ac0ef9b4683f5"}, "peaks": [[71.013298, 805.0], [72.9925, 187.0], [73.0289, 451.0], [75.008102, 225.0], [78.958504, 129.0], [80.9645, 198.0], [83.013199, 171.0], [85.028702, 883.0], [87.008003, 293.0], [89.023697, 248.0], [95.0131, 97.0], [96.959198, 141.0], [97.028503, 172.0], [99.007797, 220.0], [99.044296, 131.0], [101.023499, 885.0], [109.028702, 117.0], [111.008102, 102.0], [112.039497, 105.0], [113.023598, 999.0], [115.0392, 237.0], [119.034203, 90.0], [124.039597, 117.0], [125.023598, 165.0], [127.039299, 260.0], [131.034103, 115.0], [143.034302, 113.0], [145.050003, 141.0], [146.414505, 92.0], [146.422302, 144.0], [146.438507, 246.0], [146.446396, 166.0], [146.453903, 91.0], [149.096207, 84.0], [161.044907, 188.0], [175.076004, 111.0], [176.107193, 104.0], [177.075699, 245.0], [191.054993, 202.0], [193.070694, 619.0], [207.086197, 194.0], [220.097, 131.0], [264.086487, 97.0], [307.093903, 85.0], [323.133698, 191.0], [325.104095, 156.0], [369.042114, 227.0], [369.080414, 313.0], [369.099792, 768.0], [369.138214, 867.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 40.0 eV (delta mass: 130.0418 Da; putative annotation: Cinnamic acid; putative formula: C9H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098448_n:scan:975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341063", "EXTRACTSCAN": "19524", "SCANS": "19524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-bfe0c61e7f9a57e1d4a4"}, "peaks": [[57.033199, 71.0], [59.012402, 140.0], [71.012398, 72.0], [72.991798, 10.0], [73.028, 54.0], [83.012398, 16.0], [85.027802, 13.0], [87.007401, 11.0], [89.022903, 58.0], [96.968498, 13.0], [99.043701, 58.0], [101.023003, 94.0], [109.028099, 13.0], [113.023102, 45.0], [113.059502, 13.0], [115.038597, 13.0], [119.033501, 33.0], [123.0438, 35.0], [125.023102, 23.0], [130.086395, 17.0], [141.054596, 25.0], [143.0336, 16.0], [147.044006, 999.0], [161.044403, 109.0], [175.096298, 57.0], [179.055603, 40.0], [230.122299, 10.0], [233.065704, 13.0], [263.0784, 31.0], [323.099091, 36.0], [327.0755, 10.0], [327.108307, 59.0], [369.120087, 37.0], [409.147003, 11.0], [421.751495, 11.0], [471.152496, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 129.0028 Da; putative annotation: N/A; putative formula: H-1N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_A1-A12_NEG:scan:2135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341064", "EXTRACTSCAN": "19525", "SCANS": "19525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-cb9dbfaf4350cbf104ae"}, "peaks": [[88.222099, 12.0], [114.669098, 12.0], [118.065498, 143.0], [122.526299, 11.0], [128.049805, 284.0], [129.053604, 13.0], [131.0289, 12.0], [131.036804, 127.0], [132.894501, 12.0], [138.711899, 13.0], [144.038803, 45.0], [144.044601, 999.0], [145.048996, 70.0], [146.060196, 249.0], [146.534103, 14.0], [147.064407, 14.0], [161.577499, 13.0], [173.5186, 44.0], [173.527802, 45.0], [190.0513, 57.0], [208.751999, 12.0], [242.504303, 14.0], [252.474701, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 216.2327 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341065", "EXTRACTSCAN": "19526", "SCANS": "19526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3902000000-020c216526d9a85c104c"}, "peaks": [[54.0214, 19.0], [54.070202, 21.0], [59.013599, 143.0], [62.925999, 18.0], [71.013603, 145.0], [73.029404, 128.0], [73.8498, 22.0], [78.675102, 19.0], [81.033897, 23.0], [83.013397, 50.0], [89.0243, 301.0], [92.0606, 25.0], [92.065201, 27.0], [97.029602, 140.0], [97.174004, 20.0], [101.0243, 505.0], [106.478798, 22.0], [113.0242, 83.0], [113.9851, 20.0], [115.039902, 40.0], [119.034798, 74.0], [125.025002, 23.0], [141.120193, 21.0], [143.034805, 244.0], [161.045303, 999.0], [174.124802, 26.0], [179.056, 795.0], [189.059006, 22.0], [213.539001, 23.0], [221.065903, 33.0], [237.405701, 27.0], [253.153107, 25.0], [263.078705, 34.0], [304.806305, 24.0], [341.109314, 41.0], [377.08551, 850.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglucosaminylasparagine (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:12104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341066", "EXTRACTSCAN": "19527", "SCANS": "19527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3932000000-ee289a83cb75aee553e2"}, "peaks": [[41.9986, 99.0], [58.030201, 183.0], [59.014301, 217.0], [64.098297, 76.0], [65.274597, 76.0], [70.224098, 82.0], [80.321198, 75.0], [96.009399, 391.0], [100.040703, 107.0], [111.056999, 189.0], [119.0261, 219.0], [137.036301, 213.0], [153.067993, 231.0], [155.046295, 999.0], [161.046707, 103.0], [168.028793, 354.0], [169.031403, 156.0], [179.046799, 891.0], [236.030899, 86.0], [238.083801, 385.0], [256.094391, 342.0], [299.090912, 424.0], [358.127899, 266.0], [376.02301, 296.0], [376.133087, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 114.0481 Da; putative annotation: N/A; putative formula: C9H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S2_W1:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341067", "EXTRACTSCAN": "19528", "SCANS": "19528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3913000000-4a8c1144a71c6ca0987d"}, "peaks": [[59.015099, 467.0], [71.014503, 584.0], [89.025002, 511.0], [99.0466, 76.0], [101.024498, 267.0], [113.023903, 101.0], [113.036797, 283.0], [115.021202, 367.0], [125.025299, 340.0], [133.059296, 175.0], [153.069107, 188.0], [156.994507, 214.0], [157.026505, 95.0], [157.033295, 429.0], [157.060699, 238.0], [157.123199, 95.0], [165.059494, 342.0], [165.068497, 49.0], [174.9935, 50.0], [175.043503, 151.0], [187.042007, 416.0], [217.053101, 56.0], [247.039993, 329.0], [247.057495, 179.0], [307.037109, 200.0], [307.050903, 433.0], [307.0961, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 298.1049 Da; putative annotation: N/A; putative formula: C9H23N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:9051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341068", "EXTRACTSCAN": "19529", "SCANS": "19529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0910000000-ba86d6b6247109b5b675"}, "peaks": [[59.0131, 14.0], [86.1791, 11.0], [91.0186, 34.0], [109.029404, 143.0], [110.032799, 17.0], [112.614601, 11.0], [112.985703, 43.0], [118.576401, 10.0], [125.0242, 54.0], [135.008698, 698.0], [136.011993, 37.0], [137.024399, 37.0], [149.024506, 16.0], [151.003494, 51.0], [152.006699, 25.0], [153.014297, 16.0], [153.019196, 999.0], [154.022598, 87.0], [161.024399, 14.0], [165.055405, 23.0], [169.014008, 151.0], [177.019394, 45.0], [186.088104, 11.0], [243.066101, 123.0], [244.069794, 22.0], [267.067596, 17.0], [275.019806, 21.0], [288.058899, 17.0], [297.061188, 123.0], [298.064911, 24.0], [300.999115, 55.0], [316.033112, 14.0], [316.5354, 10.0], [376.043213, 18.0], [384.94989, 20.0], [405.118805, 152.0], [406.121399, 38.0], [424.520813, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 294.256 Da; putative annotation: N/A; putative formula: C19H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_D:scan:1783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341069", "EXTRACTSCAN": "19530", "SCANS": "19530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-4391000000-10c3888ce2dac0f8e5c1"}, "peaks": [[52.1343, 10.0], [58.005299, 19.0], [59.013199, 315.0], [64.417397, 13.0], [71.013298, 265.0], [73.029198, 91.0], [75.008202, 17.0], [83.013397, 26.0], [85.029099, 71.0], [89.0242, 103.0], [95.013603, 31.0], [95.151001, 13.0], [101.0243, 153.0], [101.222099, 11.0], [101.790298, 12.0], [113.024498, 391.0], [119.035301, 66.0], [126.049202, 12.0], [143.035294, 19.0], [161.045898, 45.0], [257.229706, 17.0], [263.238586, 28.0], [265.252808, 16.0], [275.238312, 30.0], [279.233002, 999.0], [280.236694, 83.0], [293.248688, 647.0], [294.250702, 21.0], [302.983612, 16.0], [303.233887, 61.0], [321.243591, 175.0], [322.991791, 25.0], [333.242401, 22.0], [351.253815, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 748.4744 Da; putative annotation: N/A; putative formula: C42H68O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341070", "EXTRACTSCAN": "19531", "SCANS": "19531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-6921000001-d043b9831fc49b4d34a4"}, "peaks": [[73.029198, 74.0], [83.013199, 91.0], [85.028397, 255.0], [89.0354, 61.0], [97.171402, 56.0], [99.044701, 589.0], [101.024803, 254.0], [101.056198, 67.0], [111.049202, 108.0], [113.025398, 509.0], [115.034103, 52.0], [119.037003, 99.0], [120.254402, 53.0], [125.021797, 154.0], [131.037399, 91.0], [138.066803, 55.0], [141.016602, 71.0], [143.031998, 133.0], [158.808304, 71.0], [159.029694, 152.0], [161.044693, 999.0], [164.928894, 65.0], [167.037003, 137.0], [179.057205, 354.0], [197.048492, 75.0], [205.041504, 60.0], [221.065994, 288.0], [233.070602, 107.0], [245.064896, 175.0], [249.041397, 54.0], [263.075287, 360.0], [288.986206, 74.0], [306.984985, 79.0], [323.099091, 365.0], [406.759003, 57.0], [413.031097, 57.0], [437.977112, 54.0], [569.024475, 63.0], [639.339111, 56.0], [799.445801, 100.0], [881.50531, 150.0], [882.505676, 56.0], [943.487671, 301.0], [944.502014, 85.0], [961.494324, 158.0], [1031.804199, 54.0], [1043.400879, 74.0], [1043.546021, 857.0], [1044.543335, 322.0], [1045.549072, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 188.0256 Da; putative annotation: N/A; putative formula: C6H8N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_D_FrNEG:scan:4337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341071", "EXTRACTSCAN": "19532", "SCANS": "19532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9300000000-7da7511de7db6e6fd3a5"}, "peaks": [[58.0056, 82.0], [59.013, 129.0], [59.013199, 248.0], [59.013401, 365.0], [59.013599, 337.0], [59.013901, 210.0], [59.014099, 92.0], [71.012703, 89.0], [71.013, 309.0], [71.013298, 643.0], [71.013496, 998.0], [71.013802, 999.0], [71.014099, 643.0], [71.014397, 308.0], [71.014702, 82.0], [72.992599, 128.0], [72.992897, 172.0], [72.993202, 140.0], [72.9935, 83.0], [85.029404, 110.0], [85.029701, 119.0], [87.0084, 83.0], [87.008797, 115.0], [87.009201, 95.0], [89.023499, 184.0], [89.023903, 395.0], [89.0243, 619.0], [89.024696, 627.0], [89.025101, 406.0], [89.025497, 199.0], [101.023399, 145.0], [101.023903, 267.0], [101.024399, 373.0], [101.024803, 316.0], [101.025299, 191.0], [107.049896, 106.0], [107.0504, 127.0], [107.050903, 89.0], [113.023804, 135.0], [113.024399, 170.0], [113.024902, 129.0], [114.055496, 150.0], [114.056, 210.0], [114.056602, 180.0], [114.057198, 108.0], [118.051003, 81.0], [119.035004, 85.0], [149.045303, 118.0], [149.046204, 124.0], [149.047104, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 316.071 Da; putative annotation: N/A; putative formula: C8H22N4OP2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:2538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341072", "EXTRACTSCAN": "19533", "SCANS": "19533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-4920000000-7572690c812a23ad3a5e"}, "peaks": [[59.0131, 106.0], [71.013397, 161.0], [72.992798, 168.0], [85.029297, 80.0], [87.0084, 201.0], [89.0243, 115.0], [101.024498, 406.0], [103.039703, 97.0], [118.725601, 75.0], [136.154007, 67.0], [145.050598, 77.0], [163.061401, 999.0], [163.176895, 101.0], [265.092194, 207.0], [269.248291, 371.0], [377.007202, 74.0], [497.286285, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 150.0315 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_EGC:scan:886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341073", "EXTRACTSCAN": "19534", "SCANS": "19534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0940000000-83e100a6f13e5c414602"}, "peaks": [[57.0336, 14.0], [63.704102, 12.0], [82.378998, 14.0], [83.012703, 33.0], [93.033401, 21.0], [99.924698, 29.0], [107.048798, 14.0], [109.028198, 75.0], [109.139999, 12.0], [121.028603, 15.0], [123.007896, 16.0], [124.0159, 57.0], [125.023399, 452.0], [137.0112, 33.0], [137.023407, 999.0], [138.031799, 19.0], [147.044006, 26.0], [147.405197, 12.0], [149.023499, 112.0], [150.030899, 83.0], [151.039001, 82.0], [161.059906, 26.0], [163.039093, 59.0], [165.053894, 23.0], [166.025803, 19.0], [171.044495, 15.0], [173.022903, 27.0], [173.059097, 19.0], [185.060104, 45.0], [187.038498, 23.0], [188.046799, 16.0], [189.054703, 102.0], [191.034195, 127.0], [200.423706, 11.0], [203.070007, 16.0], [205.049896, 51.0], [207.065598, 377.0], [211.0401, 22.0], [213.055405, 56.0], [215.034103, 35.0], [217.012894, 21.0], [224.234497, 24.0], [229.050095, 50.0], [231.065308, 61.0], [233.044296, 74.0], [239.035599, 15.0], [247.061096, 44.0], [257.045105, 145.0], [263.21051, 11.0], [275.055695, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 328.2774 Da; putative annotation: N/A; putative formula: C23H36O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_14-01:scan:1289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341074", "EXTRACTSCAN": "19535", "SCANS": "19535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01y9-9812300000-a462609c4b4bcf72cf69"}, "peaks": [[50.4114, 93.0], [51.806702, 94.0], [57.034, 96.0], [59.013302, 208.0], [63.279999, 93.0], [65.6707, 111.0], [67.128502, 99.0], [71.013397, 257.0], [71.049896, 158.0], [73.029099, 347.0], [80.842796, 113.0], [83.049896, 159.0], [85.029404, 147.0], [85.879799, 101.0], [87.008499, 182.0], [91.912399, 263.0], [91.915001, 113.0], [95.4972, 116.0], [96.960098, 233.0], [97.029503, 263.0], [99.045197, 175.0], [99.693901, 118.0], [101.024498, 418.0], [105.019402, 175.0], [112.985901, 209.0], [113.024597, 525.0], [113.594101, 107.0], [121.101601, 104.0], [124.077202, 266.0], [137.060898, 113.0], [139.1129, 106.0], [156.532196, 112.0], [160.077103, 162.0], [161.046097, 402.0], [163.063095, 99.0], [171.102997, 192.0], [187.900803, 110.0], [199.831497, 112.0], [200.145203, 224.0], [209.119202, 121.0], [211.134003, 119.0], [217.099701, 152.0], [258.790009, 116.0], [325.228394, 165.0], [329.233307, 543.0], [365.112091, 173.0], [419.042389, 137.0], [422.263092, 130.0], [489.246613, 204.0], [489.323792, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 290.0694 Da; putative annotation: N/A; putative formula: C17H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:1932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341075", "EXTRACTSCAN": "19536", "SCANS": "19536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1190000000-051e29dda2a5c5f0705a"}, "peaks": [[78.959503, 11.0], [96.969803, 169.0], [138.979294, 17.0], [168.992798, 27.0], [199.003403, 144.0], [229.015396, 14.0], [241.015503, 12.0], [253.011093, 11.0], [259.02359, 235.0], [288.128204, 11.0], [289.034912, 999.0], [549.066589, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 552.5594 Da; putative annotation: N/A; putative formula: C35H72N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.582000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2li_neg:scan:9810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341076", "EXTRACTSCAN": "19537", "SCANS": "19537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0036-9150044500-647022f2874189c41d35"}, "peaks": [[61.668598, 81.0], [75.942101, 94.0], [76.745201, 126.0], [78.957901, 999.0], [96.968803, 196.0], [97.939697, 95.0], [115.361198, 105.0], [164.213394, 96.0], [168.913101, 104.0], [218.827606, 110.0], [241.010803, 561.0], [249.065201, 132.0], [258.842102, 120.0], [390.884094, 120.0], [435.333496, 129.0], [581.46759, 758.0], [623.473572, 487.0], [649.531677, 148.0], [691.541626, 192.0], [725.507996, 344.0], [743.513489, 656.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 144.0657 Da; putative annotation: N/A; putative formula: C4H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341077", "EXTRACTSCAN": "19538", "SCANS": "19538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0902000000-b23670ec7a65004bc95b"}, "peaks": [[71.013, 287.0], [87.008202, 65.0], [89.023499, 489.0], [101.023499, 320.0], [113.023499, 127.0], [115.720299, 56.0], [119.033897, 212.0], [131.259003, 67.0], [134.036499, 175.0], [135.0439, 106.0], [143.0345, 69.0], [146.036301, 359.0], [147.040695, 195.0], [149.059906, 421.0], [149.347702, 60.0], [150.063004, 221.0], [161.046906, 87.0], [161.059799, 653.0], [162.063095, 392.0], [164.046295, 181.0], [164.312393, 54.0], [165.054001, 368.0], [166.059296, 252.0], [167.069794, 519.0], [168.0737, 281.0], [173.540405, 520.0], [179.054703, 260.0], [179.070496, 938.0], [180.059097, 122.0], [180.0737, 576.0], [185.391998, 56.0], [222.085007, 123.0], [276.354706, 61.0], [316.124908, 119.0], [327.123688, 306.0], [328.125885, 999.0], [329.121613, 122.0], [330.126709, 98.0], [346.13501, 108.0], [383.132507, 99.0], [384.138397, 78.0], [508.190186, 155.0], [526.199402, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 18.0078 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301318_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_4_Neg:scan:3629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341078", "EXTRACTSCAN": "19539", "SCANS": "19539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0090000000-0cb4d2792d6804a1e21a"}, "peaks": [[59.0131, 10.0], [66.257797, 12.0], [78.9179, 69.0], [80.916199, 22.0], [96.959198, 10.0], [133.0289, 14.0], [155.034393, 21.0], [161.023804, 21.0], [163.039703, 10.0], [179.035004, 17.0], [189.019501, 45.0], [205.013794, 117.0], [207.0298, 22.0], [210.939697, 19.0], [215.164993, 13.0], [216.989105, 34.0], [218.274796, 45.0], [221.190796, 15.0], [222.939499, 14.0], [222.998505, 14.0], [233.009003, 344.0], [239.166397, 16.0], [239.201797, 35.0], [242.987106, 14.0], [254.985596, 17.0], [262.992798, 12.0], [265.003113, 36.0], [265.035492, 999.0], [265.180206, 12.0], [282.978302, 73.0], [283.046204, 223.0], [283.102509, 12.0], [283.135406, 40.0], [283.193604, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 326.286 Da; putative annotation: N/A; putative formula: C18H38N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_GG3_01_3054:scan:596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341079", "EXTRACTSCAN": "19540", "SCANS": "19540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900010000-05a115a61df5a031133a"}, "peaks": [[87.146103, 108.0], [133.029999, 105.0], [134.034897, 480.0], [160.013199, 262.0], [193.045395, 999.0], [519.338379, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 77.9485 Da; putative annotation: N/A; putative formula: H-1O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:2327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341080", "EXTRACTSCAN": "19541", "SCANS": "19541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-d9e458e5800937ad7b9d"}, "peaks": [[67.512497, 18.0], [71.0429, 19.0], [73.6353, 18.0], [75.986099, 21.0], [82.424301, 20.0], [88.130302, 20.0], [93.033203, 99.0], [96.959, 25.0], [128.219894, 19.0], [137.023102, 40.0], [147.043594, 40.0], [149.023407, 393.0], [149.059601, 371.0], [163.039505, 61.0], [175.039001, 70.0], [178.045807, 36.0], [191.0345, 43.0], [193.013596, 486.0], [193.050095, 999.0], [193.067001, 23.0], [202.2733, 22.0], [219.901993, 23.0], [232.452698, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 539.2371 Da; putative annotation: N/A; putative formula: C29H38N3O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341081", "EXTRACTSCAN": "19542", "SCANS": "19542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-b85c8fd802d1e7a1f827"}, "peaks": [[73.028198, 17.0], [78.957703, 30.0], [79.0541, 16.0], [87.0438, 34.0], [91.944702, 32.0], [97.064301, 121.0], [107.048897, 21.0], [109.015602, 57.0], [109.064301, 25.0], [111.079597, 21.0], [113.059303, 83.0], [114.617203, 15.0], [122.023499, 18.0], [123.031097, 20.0], [123.080002, 118.0], [124.039101, 85.0], [129.614502, 20.0], [135.031693, 26.0], [136.039398, 23.0], [137.096207, 19.0], [139.074997, 333.0], [139.084793, 24.0], [144.483398, 15.0], [152.069794, 15.0], [155.070496, 18.0], [162.055603, 20.0], [164.070496, 999.0], [181.073593, 20.0], [182.081406, 246.0], [183.065399, 88.0], [184.192902, 16.0], [187.148895, 25.0], [196.097397, 92.0], [201.0755, 87.0], [203.091705, 18.0], [205.1436, 17.0], [205.158493, 82.0], [234.933701, 17.0], [249.150101, 48.0], [270.112488, 16.0], [288.5784, 19.0], [299.149597, 101.0], [304.120697, 61.0], [442.958313, 18.0], [602.294922, 48.0], [634.326172, 59.0], [677.325317, 42.0], [689.433472, 26.0], [721.326904, 34.0], [721.453674, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-O-((2Z)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl)-.beta.-D-fructofuranosyl 6-O-acetyl-.alpha.-D-glucopyranoside (delta mass: 176.0479 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341082", "EXTRACTSCAN": "19543", "SCANS": "19543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0900000000-013fcbde4ad2d0d59609"}, "peaks": [[101.022797, 12.0], [132.020294, 76.0], [134.035995, 116.0], [149.059494, 22.0], [160.015396, 591.0], [161.022797, 12.0], [175.039001, 999.0], [178.026306, 17.0], [193.049805, 144.0], [265.071594, 10.0], [337.093506, 13.0], [541.156677, 20.0], [559.167419, 38.0], [735.217773, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 364.1228 Da; putative annotation: N/A; putative formula: C22H21O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_3:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341083", "EXTRACTSCAN": "19544", "SCANS": "19544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0900000000-c6d9ec3782ceb10a12de"}, "peaks": [[55.906799, 10.0], [62.408401, 10.0], [87.972504, 12.0], [106.038399, 13.0], [117.033501, 23.0], [130.012802, 11.0], [133.028198, 14.0], [134.036194, 451.0], [144.216095, 13.0], [148.955795, 103.0], [149.059799, 110.0], [160.015594, 223.0], [161.022995, 26.0], [174.955307, 23.0], [175.039307, 979.0], [178.026306, 51.0], [193.050003, 999.0], [200.156204, 12.0], [216.944199, 108.0], [259.426788, 14.0], [284.931793, 79.0], [342.654297, 14.0], [348.08609, 40.0], [360.741302, 12.0], [363.108002, 101.0], [523.959229, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 320.2358 Da; putative annotation: N/A; putative formula: C20H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:7077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341084", "EXTRACTSCAN": "19545", "SCANS": "19545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9313120000-48431cea2c0ec3a4d96d"}, "peaks": [[59.012402, 745.0], [62.388199, 277.0], [71.012497, 428.0], [72.340797, 279.0], [72.9916, 296.0], [75.0075, 335.0], [85.028297, 683.0], [85.332298, 280.0], [95.826897, 324.0], [104.110001, 277.0], [113.023003, 346.0], [130.511597, 315.0], [176.223907, 317.0], [190.690399, 290.0], [225.354797, 300.0], [235.076797, 343.0], [328.775696, 400.0], [337.238892, 957.0], [416.788696, 324.0], [499.049805, 360.0], [513.270081, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 177.0791 Da; putative annotation: N/A; putative formula: C10H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341085", "EXTRACTSCAN": "19546", "SCANS": "19546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9710000000-5ebdf46e7590e82b617e"}, "peaks": [[52.4412, 92.0], [56.251301, 99.0], [57.033298, 131.0], [58.6063, 106.0], [59.012402, 426.0], [60.981899, 89.0], [61.402, 92.0], [62.246201, 86.0], [63.5844, 111.0], [65.047897, 85.0], [65.112396, 109.0], [67.641602, 87.0], [68.964798, 124.0], [71.012299, 146.0], [75.007301, 156.0], [75.903099, 96.0], [85.028, 578.0], [85.976402, 104.0], [95.012703, 114.0], [99.007401, 161.0], [113.022797, 365.0], [132.080399, 999.0], [141.680695, 142.0], [153.503296, 115.0], [162.079895, 111.0], [176.070908, 919.0], [226.125198, 161.0], [245.558395, 122.0], [246.907501, 136.0], [272.095703, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 660.3737 Da; putative annotation: N/A; putative formula: C29H49N12O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.409000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-8-Neg_01_5820:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341086", "EXTRACTSCAN": "19547", "SCANS": "19547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0813001090-8396e906fcb31d890aea"}, "peaks": [[95.013603, 51.0], [103.003799, 142.0], [112.986, 44.0], [113.025597, 71.0], [131.036301, 112.0], [132.037994, 67.0], [175.026398, 79.0], [182.150803, 28.0], [193.035904, 536.0], [193.502304, 37.0], [194.041199, 192.0], [196.192398, 58.0], [209.044296, 28.0], [224.972305, 38.0], [257.027802, 73.0], [291.151398, 43.0], [300.900391, 68.0], [306.077301, 43.0], [313.980988, 37.0], [319.014709, 83.0], [339.134491, 59.0], [340.174805, 35.0], [351.740692, 28.0], [372.143311, 65.0], [399.082214, 60.0], [482.977509, 27.0], [491.116486, 61.0], [493.174591, 58.0], [510.026215, 29.0], [534.296692, 29.0], [580.055908, 28.0], [609.40509, 28.0], [616.955017, 39.0], [648.239502, 37.0], [680.098999, 54.0], [714.601379, 59.0], [715.998291, 31.0], [764.267517, 67.0], [846.879883, 29.0], [852.210815, 36.0], [852.348389, 38.0], [852.541199, 24.0], [852.826904, 24.0], [852.997925, 64.0], [853.343506, 45.0], [853.390076, 999.0], [853.567688, 45.0], [853.616394, 28.0], [853.725586, 46.0], [853.885681, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 28.0329 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC02:scan:1195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341087", "EXTRACTSCAN": "19548", "SCANS": "19548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0920000000-859104402525cbb9f70c"}, "peaks": [[105.715401, 61.0], [154.066299, 538.0], [165.041901, 442.0], [165.041901, 633.0], [165.0439, 389.0], [165.0439, 805.0], [165.045898, 271.0], [166.0457, 351.0], [166.053894, 503.0], [166.683105, 160.0], [167.040298, 385.0], [179.051407, 278.0], [179.051407, 469.0], [180.069199, 549.0], [181.0578, 999.0], [181.079193, 751.0], [182.070496, 480.0], [182.072693, 850.0], [182.074799, 496.0], [182.076996, 408.0], [185.872406, 172.0], [193.054901, 301.0], [193.061493, 397.0], [194.051895, 503.0], [207.066193, 946.0], [209.069397, 652.0], [209.071701, 591.0], [209.076294, 65.0], [209.083206, 461.0], [209.083206, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 872.4687 Da; putative annotation: N/A; putative formula: C55H68O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1033.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341088", "EXTRACTSCAN": "19549", "SCANS": "19549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6910000010-ba9b0940a1e3c4301848"}, "peaks": [[72.016296, 85.0], [73.028603, 111.0], [83.012802, 110.0], [85.028503, 263.0], [86.031898, 62.0], [89.023399, 867.0], [90.026703, 70.0], [95.012901, 153.0], [97.028397, 71.0], [101.023499, 515.0], [113.023399, 999.0], [114.027, 176.0], [119.034103, 168.0], [125.023804, 102.0], [131.034195, 109.0], [142.026306, 52.0], [143.034607, 212.0], [161.045105, 342.0], [161.844498, 46.0], [162.048004, 76.0], [168.425705, 40.0], [179.055801, 131.0], [180.293198, 45.0], [217.861496, 295.0], [217.888397, 155.0], [303.148499, 79.0], [504.049408, 42.0], [827.475525, 123.0], [870.461487, 116.0], [871.466187, 413.0], [1033.509766, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinol (delta mass: 27.0208 Da; putative annotation: N/A; putative formula: HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "152.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:1806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341089", "EXTRACTSCAN": "19550", "SCANS": "19550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-6900000000-978fd8a05da9b5124143"}, "peaks": [[73.377701, 86.0], [81.044098, 600.0], [82.028198, 119.0], [82.039497, 91.0], [83.023499, 166.0], [84.007797, 130.0], [86.483101, 97.0], [88.449799, 89.0], [92.023598, 219.0], [92.419296, 103.0], [92.436798, 92.0], [95.023499, 513.0], [96.0075, 111.0], [97.039299, 170.0], [106.039299, 143.0], [108.044098, 118.0], [109.039299, 154.0], [110.023102, 999.0], [110.034798, 259.0], [111.018501, 327.0], [122.034599, 270.0], [124.050201, 187.0], [125.033997, 485.0], [134.034805, 381.0], [152.045395, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 283.1945 Da; putative annotation: N/A; putative formula: C14H25N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341090", "EXTRACTSCAN": "19551", "SCANS": "19551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkc-0359200000-ea981ec7f15fc3181002"}, "peaks": [[88.043404, 84.0], [96.959503, 78.0], [98.021301, 31.0], [113.034401, 34.0], [126.044502, 24.0], [127.045197, 24.0], [130.086304, 213.0], [140.069107, 19.0], [141.103699, 35.0], [157.136505, 66.0], [166.085297, 20.0], [168.023499, 27.0], [182.121506, 57.0], [183.104202, 72.0], [183.144302, 29.0], [187.107697, 152.0], [198.076096, 45.0], [200.179504, 22.0], [201.125305, 45.0], [210.0746, 38.0], [211.144394, 73.0], [217.116592, 171.0], [227.106003, 167.0], [228.068604, 24.0], [244.130493, 567.0], [256.199097, 114.0], [265.153687, 34.0], [270.142487, 35.0], [274.149597, 53.0], [300.194092, 597.0], [310.176788, 84.0], [312.192688, 131.0], [330.156006, 29.0], [330.226013, 29.0], [336.194, 19.0], [342.209106, 215.0], [354.205994, 40.0], [372.097504, 20.0], [372.212585, 999.0], [384.207306, 73.0], [384.221313, 21.0], [394.132996, 136.0], [402.228912, 21.0], [426.106903, 98.0], [426.189514, 60.0], [426.219299, 120.0], [444.242615, 45.0], [462.177185, 80.0], [462.218292, 34.0], [462.259308, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABINOSE (delta mass: 364.1008 Da; putative annotation: N/A; putative formula: C14H20O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-SA3-CC:scan:4606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341091", "EXTRACTSCAN": "19552", "SCANS": "19552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9800320000-228eb5178af51ff8857b"}, "peaks": [[59.012299, 462.0], [66.894897, 124.0], [71.012299, 599.0], [85.027901, 589.0], [92.108902, 174.0], [111.007103, 160.0], [113.023102, 999.0], [131.0336, 325.0], [168.891693, 156.0], [175.862305, 170.0], [312.848389, 150.0], [435.114014, 165.0], [453.122009, 238.0], [462.575409, 151.0], [495.010712, 162.0], [513.144775, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 110.0366 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098485_n:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341092", "EXTRACTSCAN": "19553", "SCANS": "19553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-8911000000-b60dc0a632eab83b4832"}, "peaks": [[53.941101, 91.0], [55.34, 97.0], [57.033001, 133.0], [59.012402, 348.0], [65.998901, 102.0], [71.012299, 399.0], [72.991798, 515.0], [73.028, 239.0], [75.007301, 85.0], [78.957603, 108.0], [81.032997, 169.0], [85.027901, 436.0], [87.007301, 198.0], [89.022499, 106.0], [96.958603, 999.0], [97.028, 201.0], [99.007103, 164.0], [109.028297, 210.0], [109.0644, 198.0], [111.007103, 143.0], [111.0439, 240.0], [113.023201, 597.0], [117.018303, 139.0], [123.044098, 161.0], [125.023399, 410.0], [127.038803, 195.0], [133.012894, 119.0], [135.0439, 116.0], [137.058807, 122.0], [139.002808, 221.0], [139.038803, 157.0], [141.018204, 417.0], [153.017502, 160.0], [153.054398, 199.0], [155.033997, 138.0], [159.058197, 122.0], [167.034393, 119.0], [175.038895, 109.0], [183.029205, 237.0], [203.033997, 102.0], [206.542007, 114.0], [245.154297, 107.0], [256.854187, 113.0], [295.9021, 126.0], [303.039001, 190.0], [303.073303, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 304.1525 Da; putative annotation: N/A; putative formula: C17H25N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CCP:scan:1247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341093", "EXTRACTSCAN": "19554", "SCANS": "19554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h0s-9703000000-5fecfb51acc46bd38505"}, "peaks": [[55.0177, 322.0], [59.012798, 599.0], [65.113998, 172.0], [71.012703, 526.0], [73.028503, 539.0], [73.932602, 201.0], [79.017799, 918.0], [83.012802, 875.0], [95.012802, 444.0], [97.028603, 773.0], [99.0075, 597.0], [101.0233, 380.0], [113.0233, 469.0], [115.039001, 563.0], [115.701202, 196.0], [117.054802, 289.0], [125.023499, 380.0], [127.038498, 296.0], [139.039398, 364.0], [160.071793, 216.0], [161.044601, 999.0], [175.059998, 728.0], [196.680298, 220.0], [242.438705, 194.0], [303.147797, 465.0], [303.182007, 253.0], [351.129211, 830.0], [365.143707, 341.0], [371.768005, 232.0], [383.934204, 211.0], [600.21698, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 119.0564 Da; putative annotation: N/A; putative formula: C4H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-rf:scan:5465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341094", "EXTRACTSCAN": "19555", "SCANS": "19555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mi-4930000000-68605662fc783b7a4b80"}, "peaks": [[58.001701, 85.0], [59.0079, 100.0], [61.9809, 100.0], [71.012199, 100.0], [73.026604, 199.0], [74.028099, 85.0], [75.000999, 85.0], [79.017601, 85.0], [84.9879, 85.0], [88.752296, 85.0], [89.021301, 498.0], [93.967903, 85.0], [94.985603, 100.0], [97.025002, 199.0], [99.044098, 85.0], [101.020401, 498.0], [102.0783, 85.0], [113.0205, 199.0], [115.036003, 199.0], [116.025398, 85.0], [116.570999, 85.0], [117.013, 199.0], [117.928497, 100.0], [118.0476, 498.0], [119.031403, 399.0], [131.032593, 85.0], [133.052902, 85.0], [143.036301, 199.0], [161.036804, 498.0], [165.821106, 85.0], [178.399002, 85.0], [179.056595, 299.0], [184.006302, 85.0], [185.042892, 85.0], [201.121201, 85.0], [213.382797, 85.0], [215.055206, 85.0], [221.063095, 999.0], [226.559006, 85.0], [243.989197, 85.0], [263.080902, 100.0], [268.05069, 85.0], [278.144012, 85.0], [333.127197, 85.0], [351.048401, 85.0], [367.965607, 85.0], [386.161499, 85.0], [416.137085, 199.0], [442.194794, 85.0], [460.216095, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 204.1156 Da; putative annotation: N/A; putative formula: C6H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_042:scan:3597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341095", "EXTRACTSCAN": "19556", "SCANS": "19556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9220000000-393a2622f1c48fb08158"}, "peaks": [[51.84, 179.0], [57.033501, 665.0], [59.0126, 999.0], [71.013, 248.0], [72.992302, 427.0], [73.028603, 458.0], [78.818604, 190.0], [78.917, 256.0], [83.0495, 327.0], [84.029999, 198.0], [85.028099, 467.0], [85.064301, 210.0], [87.007301, 637.0], [87.0439, 291.0], [91.916496, 194.0], [96.958603, 271.0], [99.0439, 346.0], [109.063301, 291.0], [111.079597, 360.0], [123.079697, 271.0], [125.095802, 237.0], [137.097198, 225.0], [141.089401, 205.0], [203.1035, 242.0], [217.157394, 323.0], [261.183899, 425.0], [279.1922, 500.0], [367.196991, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 188.0846 Da; putative annotation: N/A; putative formula: C5H12N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S56_neg_1:scan:703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341096", "EXTRACTSCAN": "19557", "SCANS": "19557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tr-9822100000-0a1e454fd2096ad3832a"}, "peaks": [[59.013, 706.0], [71.013, 669.0], [72.992104, 389.0], [73.028603, 272.0], [75.007797, 999.0], [77.7099, 213.0], [80.964203, 242.0], [85.028503, 479.0], [87.007797, 606.0], [97.028603, 439.0], [99.008102, 299.0], [99.044899, 259.0], [100.7761, 289.0], [103.0383, 232.0], [111.044197, 222.0], [112.985001, 411.0], [113.023499, 334.0], [113.988701, 203.0], [123.044899, 298.0], [125.059601, 285.0], [126.903702, 220.0], [137.060196, 485.0], [139.039505, 322.0], [151.076096, 255.0], [153.055206, 280.0], [163.076599, 289.0], [165.055298, 213.0], [165.091599, 241.0], [173.045303, 235.0], [177.054901, 235.0], [193.086899, 212.0], [205.085907, 252.0], [209.083206, 297.0], [221.2742, 706.0], [349.168915, 323.0], [367.137299, 443.0], [367.181091, 474.0], [413.102112, 331.0], [413.170685, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 188.0309 Da; putative annotation: N/A; putative formula: C11H10O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341097", "EXTRACTSCAN": "19558", "SCANS": "19558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1972000000-ec494c06e93770340147"}, "peaks": [[55.027401, 25.0], [59.0173, 84.0], [71.014297, 142.0], [73.033798, 14.0], [83.015602, 15.0], [85.029099, 105.0], [89.025101, 24.0], [95.0177, 33.0], [101.025703, 211.0], [113.029297, 188.0], [119.036499, 64.0], [119.058701, 78.0], [121.0466, 19.0], [134.048492, 335.0], [144.0401, 51.0], [148.032898, 21.0], [159.035507, 90.0], [161.046906, 203.0], [162.055496, 842.0], [163.059799, 788.0], [164.061203, 49.0], [188.035095, 12.0], [189.035599, 87.0], [206.044296, 661.0], [207.048492, 999.0], [207.088196, 628.0], [208.051895, 175.0], [208.148102, 24.0], [249.073502, 27.0], [307.114014, 44.0], [369.0979, 316.0], [369.120605, 73.0], [369.143402, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Carboxymethyl)-1-.beta.-D-glucopyranosyl-1H-indole (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:3889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341098", "EXTRACTSCAN": "19559", "SCANS": "19559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f76-0693000000-d19c75ee4b63e8bffc68"}, "peaks": [[101.025299, 529.0], [130.067993, 400.0], [142.068207, 139.0], [200.074997, 496.0], [292.123688, 999.0], [336.107086, 643.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 44.0842 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_05286:scan:5931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341099", "EXTRACTSCAN": "19560", "SCANS": "19560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-91ba01fc447e44148a4d"}, "peaks": [[59.013302, 14.0], [63.962101, 76.0], [64.969803, 15.0], [79.957199, 17.0], [80.964996, 38.0], [92.050499, 16.0], [97.066002, 14.0], [144.045502, 21.0], [146.061203, 38.0], [161.097107, 39.0], [185.097, 11.0], [185.133301, 12.0], [187.112595, 17.0], [192.964096, 18.0], [193.086807, 25.0], [201.092194, 11.0], [201.128601, 11.0], [205.087097, 18.0], [211.113007, 31.0], [229.032898, 390.0], [229.050598, 18.0], [229.087296, 35.0], [229.123505, 188.0], [229.159897, 17.0], [273.023712, 28.0], [273.042114, 48.0], [273.080414, 999.0], [273.113708, 179.0], [273.148712, 101.0], [273.170898, 12.0], [273.184998, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "154.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D132_NEG:scan:961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341100", "EXTRACTSCAN": "19561", "SCANS": "19561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-9800000000-1939621c570cae44cce7"}, "peaks": [[58.669701, 218.0], [63.630501, 174.0], [72.538101, 158.0], [76.021202, 215.0], [77.951897, 189.0], [82.029297, 244.0], [84.0448, 232.0], [85.003799, 279.0], [85.0289, 305.0], [91.753502, 189.0], [94.029198, 644.0], [98.060898, 184.0], [108.044899, 361.0], [112.039803, 999.0], [115.299896, 169.0], [125.885902, 221.0], [135.417892, 176.0], [136.039597, 297.0], [138.461304, 164.0], [153.049805, 177.0], [154.050598, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 450.1742 Da; putative annotation: N/A; putative formula: C22H31N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341101", "EXTRACTSCAN": "19562", "SCANS": "19562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9300130000-c9435238860b6489ec7a"}, "peaks": [[56.4505, 53.0], [57.975101, 55.0], [59.012501, 999.0], [63.471298, 73.0], [69.091103, 473.0], [71.012497, 915.0], [73.028099, 141.0], [75.999802, 66.0], [83.012299, 95.0], [85.028297, 137.0], [87.0075, 75.0], [89.023102, 522.0], [93.452904, 61.0], [96.775803, 128.0], [96.781998, 164.0], [99.007301, 252.0], [101.022903, 238.0], [102.348999, 61.0], [113.022797, 200.0], [115.404701, 65.0], [121.064201, 66.0], [125.023499, 85.0], [131.033401, 158.0], [149.044403, 396.0], [151.075302, 80.0], [178.751007, 69.0], [209.081604, 79.0], [303.905701, 67.0], [359.133392, 73.0], [371.135712, 74.0], [427.159088, 154.0], [459.187988, 140.0], [490.802399, 79.0], [491.175598, 262.0], [503.178894, 834.0], [521.186584, 428.0], [535.202393, 108.0], [536.364075, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 312.2305 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:4724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341102", "EXTRACTSCAN": "19563", "SCANS": "19563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9425206000-46efa88826acd35a4fc0"}, "peaks": [[57.033199, 57.0], [58.041698, 43.0], [59.0126, 254.0], [62.309799, 47.0], [69.033699, 45.0], [69.807098, 221.0], [71.012604, 291.0], [84.021797, 44.0], [85.028, 85.0], [89.023102, 115.0], [94.7855, 49.0], [96.7771, 55.0], [101.022903, 80.0], [111.612602, 62.0], [113.022903, 103.0], [125.0233, 103.0], [135.837906, 56.0], [171.101196, 211.0], [211.132507, 117.0], [229.144608, 110.0], [245.115097, 48.0], [273.238403, 51.0], [297.263214, 64.0], [312.737213, 51.0], [329.233185, 748.0], [371.24231, 69.0], [401.255707, 113.0], [431.265411, 98.0], [473.280487, 80.0], [491.282501, 118.0], [653.338379, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 114.079 Da; putative annotation: ORNITHINE; putative formula: C5H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_GF_26:scan:6341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341103", "EXTRACTSCAN": "19564", "SCANS": "19564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0971000000-3aa1fd3bdd879df6922d"}, "peaks": [[76.939102, 11.0], [101.0233, 147.0], [104.870796, 10.0], [112.039101, 22.0], [112.984299, 45.0], [124.038902, 70.0], [129.065308, 13.0], [131.056, 13.0], [131.081497, 999.0], [131.090393, 12.0], [132.084702, 24.0], [133.042404, 12.0], [143.081894, 15.0], [161.044998, 14.0], [173.091599, 46.0], [203.102707, 455.0], [204.106201, 12.0], [209.091797, 24.0], [215.102203, 56.0], [227.102798, 104.0], [233.113205, 29.0], [239.103302, 27.0], [245.113495, 22.0], [257.113403, 42.0], [264.903687, 10.0], [269.111694, 10.0], [275.12439, 105.0], [290.983185, 15.0], [293.134888, 225.0], [305.132904, 17.0], [310.989288, 16.0], [347.142792, 11.0], [365.156403, 132.0], [455.185089, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 126.0339 Da; putative annotation: (2E)-4-Ethoxy-4-oxo-2-butenoic acid; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_13_T10_NEG:scan:5532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341104", "EXTRACTSCAN": "19565", "SCANS": "19565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9800000000-e98ede0eeb4330fb0b0f"}, "peaks": [[55.417198, 149.0], [55.417599, 150.0], [59.012501, 157.0], [59.012901, 254.0], [59.013302, 292.0], [59.013699, 241.0], [59.014198, 137.0], [62.0905, 135.0], [69.033699, 133.0], [69.034203, 147.0], [71.012299, 353.0], [71.012901, 643.0], [71.013397, 855.0], [71.014, 656.0], [71.014603, 368.0], [78.794899, 146.0], [89.023102, 273.0], [89.023903, 529.0], [89.024696, 594.0], [89.025497, 300.0], [89.026299, 150.0], [97.029503, 162.0], [97.030403, 145.0], [101.022697, 161.0], [101.023697, 258.0], [101.024696, 288.0], [101.025597, 228.0], [114.086601, 166.0], [114.087799, 176.0], [114.088898, 142.0], [118.134399, 149.0], [118.135696, 159.0], [119.033302, 140.0], [119.0345, 194.0], [119.035698, 192.0], [119.037003, 138.0], [122.781197, 138.0], [122.782501, 182.0], [122.783798, 166.0], [125.021599, 394.0], [125.023003, 728.0], [125.0243, 999.0], [125.025597, 817.0], [125.026901, 488.0], [125.028297, 189.0], [125.966904, 148.0], [125.9683, 159.0], [293.697113, 155.0], [293.701904, 176.0], [293.706696, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 908.499 Da; putative annotation: Massbank:PR308483 Saikosaponin C; putative formula: C48H76O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1087.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341105", "EXTRACTSCAN": "19566", "SCANS": "19566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-5900000000-8a6c6bdd7627a861a882"}, "peaks": [[71.015503, 188.0], [85.033401, 79.0], [89.024002, 171.0], [95.012604, 27.0], [99.044197, 350.0], [99.852097, 26.0], [101.025597, 236.0], [112.987503, 24.0], [113.024597, 659.0], [119.037102, 240.0], [125.026703, 54.0], [125.901703, 25.0], [131.033401, 36.0], [139.003998, 367.0], [143.034607, 213.0], [149.046097, 76.0], [153.018402, 23.0], [157.016006, 25.0], [159.022995, 21.0], [161.044998, 359.0], [179.056503, 654.0], [180.054199, 22.0], [231.047607, 27.0], [250.988907, 31.0], [257.073395, 28.0], [261.131409, 23.0], [275.082092, 73.0], [319.067413, 49.0], [359.221985, 23.0], [487.322906, 30.0], [506.369385, 30.0], [512.976379, 25.0], [547.89679, 31.0], [555.375671, 23.0], [587.40802, 28.0], [631.405029, 52.0], [727.404724, 208.0], [763.427673, 91.0], [763.481323, 26.0], [863.470886, 73.0], [864.475281, 32.0], [907.468384, 204.0], [908.480896, 46.0], [913.507629, 25.0], [932.667786, 21.0], [1041.538208, 23.0], [1043.553345, 52.0], [1075.220947, 22.0], [1086.613647, 24.0], [1087.530518, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 192.0637 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341106", "EXTRACTSCAN": "19567", "SCANS": "19567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7892000000-27c6f7b38e73b737c48b"}, "peaks": [[58.805199, 196.0], [59.0126, 278.0], [71.012604, 615.0], [71.172897, 183.0], [72.147903, 175.0], [73.028297, 332.0], [81.964401, 176.0], [85.028198, 288.0], [94.452599, 166.0], [94.701103, 192.0], [101.023102, 661.0], [103.770599, 162.0], [113.023201, 348.0], [124.101196, 193.0], [133.507996, 183.0], [140.201797, 199.0], [161.044693, 219.0], [162.929504, 202.0], [174.888504, 194.0], [193.071304, 374.0], [211.6819, 173.0], [221.018204, 552.0], [221.037796, 625.0], [221.050003, 779.0], [221.060699, 311.0], [237.783096, 198.0], [250.822693, 191.0], [253.424698, 183.0], [339.129395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 194.0426 Da; putative annotation: N/A; putative formula: C6H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:3683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341107", "EXTRACTSCAN": "19568", "SCANS": "19568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066u-3916000000-0b8dfcf4415196b518c8"}, "peaks": [[57.0341, 20.0], [59.013901, 197.0], [71.012604, 125.0], [72.992897, 46.0], [73.031197, 266.0], [85.029602, 387.0], [87.010803, 50.0], [89.0261, 51.0], [95.012497, 79.0], [101.020897, 82.0], [103.004799, 27.0], [113.023697, 503.0], [115.003899, 331.0], [131.036194, 372.0], [133.014603, 125.0], [175.024796, 680.0], [193.036606, 833.0], [193.051804, 75.0], [195.050293, 113.0], [235.041107, 187.0], [291.035706, 185.0], [291.05191, 46.0], [295.064209, 186.0], [309.043488, 999.0], [369.066589, 442.0], [369.10791, 832.0], [369.139587, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 260.1636 Da; putative annotation: N/A; putative formula: C14H20N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341108", "EXTRACTSCAN": "19569", "SCANS": "19569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4922000000-0774bca9143b15c81d38"}, "peaks": [[52.171799, 99.0], [59.012901, 319.0], [71.012901, 426.0], [73.028603, 115.0], [85.0289, 99.0], [88.038803, 100.0], [89.023499, 382.0], [99.007797, 203.0], [101.023499, 290.0], [109.029602, 133.0], [113.023399, 705.0], [114.055298, 999.0], [125.022797, 118.0], [127.0504, 335.0], [128.034393, 277.0], [161.045105, 470.0], [163.060806, 183.0], [209.128693, 178.0], [211.108597, 144.0], [215.102203, 127.0], [229.595306, 91.0], [287.045105, 110.0], [287.076294, 497.0], [306.145905, 371.0], [306.213287, 144.0], [360.850494, 100.0], [377.214508, 116.0], [391.146698, 112.0], [421.21109, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 25.9792 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_MaleSerumSRM971:scan:1187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341109", "EXTRACTSCAN": "19570", "SCANS": "19570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-5920000000-51a8ca460f496d4c0f93"}, "peaks": [[58.693501, 129.0], [71.013702, 359.0], [75.008598, 378.0], [85.029404, 223.0], [85.181396, 143.0], [85.6017, 149.0], [88.531097, 161.0], [99.008499, 220.0], [101.812798, 147.0], [129.019608, 999.0], [148.955002, 687.0], [159.0298, 301.0], [177.040894, 580.0], [221.029007, 823.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 300.2089 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-03:scan:1616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341110", "EXTRACTSCAN": "19571", "SCANS": "19571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9610200000-0bb9cdd4c42ddec3c012"}, "peaks": [[57.033901, 417.0], [59.013199, 835.0], [69.034103, 148.0], [71.013397, 999.0], [71.049797, 303.0], [73.028999, 838.0], [77.3386, 166.0], [83.049797, 464.0], [85.029099, 453.0], [87.0448, 169.0], [89.024101, 445.0], [96.9599, 756.0], [97.029404, 174.0], [97.065498, 267.0], [99.045097, 690.0], [99.0812, 244.0], [101.0606, 172.0], [111.045197, 160.0], [112.985703, 272.0], [113.097298, 218.0], [115.0401, 345.0], [115.076401, 352.0], [118.451401, 153.0], [125.060799, 262.0], [127.076698, 164.0], [129.0923, 151.0], [133.083893, 150.0], [136.040405, 345.0], [144.042801, 466.0], [145.050797, 778.0], [146.816696, 162.0], [149.133606, 191.0], [163.184204, 151.0], [171.103104, 241.0], [171.110107, 148.0], [193.160004, 409.0], [197.217606, 168.0], [209.155106, 202.0], [211.539001, 150.0], [235.487305, 163.0], [255.160004, 324.0], [259.182312, 271.0], [277.218414, 336.0], [293.211212, 172.0], [322.384613, 168.0], [331.226013, 178.0], [333.243713, 167.0], [421.29541, 992.0], [422.299194, 294.0], [423.310913, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 46.9278 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:CQ3-ESIneg_01_30841:scan:766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341111", "EXTRACTSCAN": "19572", "SCANS": "19572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009j-9402000000-047ef657583add1de46a"}, "peaks": [[69.034302, 155.0], [71.013199, 338.0], [71.428497, 127.0], [73.098099, 84.0], [85.027702, 148.0], [89.024696, 999.0], [95.950996, 98.0], [96.960403, 376.0], [97.138298, 179.0], [97.2341, 120.0], [101.0289, 172.0], [112.985802, 116.0], [119.033501, 222.0], [153.641098, 141.0], [179.056396, 686.0], [221.068695, 183.0], [334.956787, 215.0], [341.109985, 331.0], [341.403595, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C7:scan:474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341112", "EXTRACTSCAN": "19573", "SCANS": "19573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9410000000-ade4bf991906619494a3"}, "peaks": [[53.949501, 150.0], [57.034199, 266.0], [59.013401, 999.0], [61.464802, 159.0], [67.798599, 195.0], [70.323196, 221.0], [71.013702, 319.0], [73.029099, 275.0], [74.930397, 193.0], [85.029297, 252.0], [87.045097, 285.0], [97.066597, 218.0], [99.044998, 333.0], [111.667999, 235.0], [122.083702, 217.0], [125.060997, 591.0], [133.083298, 224.0], [153.091904, 244.0], [179.625595, 223.0], [259.157288, 638.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 518.1827 Da; putative annotation: N/A; putative formula: C26H30O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:1246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341113", "EXTRACTSCAN": "19574", "SCANS": "19574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-5921000000-3d734a7b04e469c87cf2"}, "peaks": [[50.714001, 86.0], [51.68, 87.0], [59.013599, 272.0], [62.736, 112.0], [63.2435, 106.0], [70.571899, 101.0], [71.013702, 288.0], [72.394699, 114.0], [73.029297, 282.0], [73.611504, 105.0], [83.014099, 123.0], [87.008499, 125.0], [89.0243, 465.0], [92.061996, 196.0], [97.029404, 261.0], [101.024399, 992.0], [103.193199, 125.0], [113.024399, 239.0], [115.867699, 101.0], [124.447899, 113.0], [125.0243, 179.0], [126.748398, 114.0], [143.0354, 209.0], [145.050705, 113.0], [161.045395, 999.0], [163.061096, 617.0], [179.055801, 293.0], [205.072006, 525.0], [247.082596, 589.0], [307.103699, 190.0], [351.129791, 485.0], [367.122009, 144.0], [436.493988, 148.0], [513.183289, 192.0], [555.19458, 238.0], [624.517883, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 369.2873 Da; putative annotation: N/A; putative formula: C3H27N23O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_H9:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341114", "EXTRACTSCAN": "19575", "SCANS": "19575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l70-9625000000-cba1635c3164cc14c232"}, "peaks": [[59.0131, 922.0], [59.747799, 216.0], [63.634701, 211.0], [71.013199, 783.0], [75.985497, 205.0], [89.023903, 953.0], [101.0242, 595.0], [101.335999, 225.0], [119.034798, 464.0], [119.326797, 252.0], [154.101105, 270.0], [159.994598, 260.0], [183.729507, 256.0], [214.8965, 232.0], [253.253296, 415.0], [295.086304, 286.0], [324.291687, 999.0], [333.721893, 310.0], [368.284607, 541.0], [492.437012, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 116.7691 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341115", "EXTRACTSCAN": "19576", "SCANS": "19576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9810001000-9a07fcb4b142886a0859"}, "peaks": [[71.012497, 208.0], [72.991699, 72.0], [73.028099, 70.0], [78.957603, 260.0], [79.955902, 70.0], [83.012398, 145.0], [85.028099, 164.0], [87.007301, 999.0], [89.023003, 224.0], [96.958702, 745.0], [96.968201, 331.0], [98.0597, 96.0], [100.039001, 152.0], [101.023003, 233.0], [109.028198, 59.0], [112.039101, 79.0], [113.023102, 368.0], [113.034302, 55.0], [115.002403, 107.0], [119.0336, 117.0], [124.005997, 246.0], [124.990196, 83.0], [126.054802, 180.0], [128.033997, 108.0], [130.049698, 106.0], [131.033798, 79.0], [138.054993, 95.0], [142.049698, 167.0], [143.045197, 61.0], [145.012894, 77.0], [154.049896, 62.0], [161.044495, 75.0], [162.0186, 109.0], [166.017105, 152.0], [168.065094, 76.0], [170.044601, 86.0], [175.024506, 75.0], [179.055695, 148.0], [193.035797, 92.0], [221.066696, 89.0], [227.116699, 71.0], [241.975998, 94.0], [290.088715, 434.0], [300.03949, 88.0], [383.118805, 69.0], [451.110992, 66.0], [572.182922, 56.0], [632.205322, 208.0], [673.231079, 353.0], [674.234375, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 354.2418 Da; putative annotation: N/A; putative formula: C21H30N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341116", "EXTRACTSCAN": "19577", "SCANS": "19577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-9302030000-a0ade14d5d88b84a5a9e"}, "peaks": [[57.033001, 66.0], [57.357899, 57.0], [59.012299, 262.0], [60.8102, 65.0], [64.783997, 58.0], [65.416496, 75.0], [71.012199, 209.0], [72.991501, 233.0], [73.028198, 81.0], [75.007202, 296.0], [85.028, 378.0], [87.007202, 235.0], [89.022598, 151.0], [91.794197, 189.0], [96.958801, 118.0], [99.007202, 149.0], [103.002197, 89.0], [113.023102, 517.0], [115.038696, 147.0], [153.090698, 100.0], [159.930695, 73.0], [191.833893, 71.0], [313.106995, 70.0], [351.879486, 75.0], [353.235901, 117.0], [371.242188, 405.0], [547.205688, 106.0], [547.277588, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 226.0628 Da; putative annotation: N/A; putative formula: C14H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run555:scan:2229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341117", "EXTRACTSCAN": "19578", "SCANS": "19578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2914110000-691e441c572b10177465"}, "peaks": [[58.0051, 10.0], [59.0131, 61.0], [71.013298, 165.0], [73.029099, 20.0], [83.013397, 18.0], [85.029198, 81.0], [87.008499, 16.0], [89.024101, 148.0], [93.034401, 14.0], [95.013802, 17.0], [97.029297, 12.0], [99.008698, 60.0], [101.024399, 165.0], [113.024399, 157.0], [116.928497, 72.0], [119.035004, 65.0], [121.029503, 999.0], [125.024002, 19.0], [131.035095, 12.0], [137.0242, 68.0], [143.034897, 69.0], [149.996201, 10.0], [153.019394, 41.0], [161.045593, 162.0], [163.040298, 10.0], [179.055801, 60.0], [221.066498, 22.0], [265.14679, 18.0], [279.051392, 19.0], [283.082092, 116.0], [297.061615, 15.0], [298.063995, 13.0], [299.067505, 16.0], [323.098297, 853.0], [405.110291, 12.0], [445.135193, 324.0], [459.114685, 64.0], [567.17157, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 106.042 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Amygdala_23_HILICneg:scan:1823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341118", "EXTRACTSCAN": "19579", "SCANS": "19579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0301-5950000000-695ef51d7bbf4a2d2972"}, "peaks": [[41.300499, 58.0], [49.983501, 57.0], [59.014, 413.0], [62.9646, 212.0], [69.035004, 65.0], [71.014, 275.0], [73.029602, 303.0], [80.058197, 60.0], [85.0298, 217.0], [89.927101, 72.0], [97.030098, 120.0], [101.024498, 442.0], [103.040802, 72.0], [108.990898, 63.0], [113.005699, 111.0], [113.023804, 68.0], [115.040497, 60.0], [125.900902, 133.0], [156.013306, 65.0], [163.061401, 701.0], [169.850494, 87.0], [173.521896, 55.0], [187.985306, 74.0], [196.018799, 999.0], [211.017502, 93.0], [228.991104, 76.0], [233.859497, 86.0], [248.994293, 111.0], [268.980194, 201.0], [269.024902, 798.0], [269.101013, 264.0], [269.139191, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 718.2125 Da; putative annotation: N/A; putative formula: C38H35N6O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:18544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341119", "EXTRACTSCAN": "19580", "SCANS": "19580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0329-3920020100-bf69c7b164551b12fdc3"}, "peaks": [[61.987, 278.0], [62.6749, 35.0], [63.5205, 32.0], [68.358597, 35.0], [70.583801, 41.0], [83.012497, 153.0], [83.937401, 35.0], [88.008202, 34.0], [91.981201, 37.0], [92.173401, 82.0], [92.179703, 138.0], [93.032997, 55.0], [112.984497, 55.0], [119.049599, 44.0], [123.0438, 262.0], [125.0233, 517.0], [125.8153, 38.0], [129.974503, 69.0], [135.043304, 53.0], [137.874405, 38.0], [139.202698, 38.0], [146.9646, 143.0], [151.002502, 153.0], [161.024002, 99.0], [167.033997, 999.0], [174.954697, 44.0], [179.034302, 119.0], [203.034698, 48.0], [210.434402, 40.0], [217.164093, 43.0], [224.631393, 46.0], [273.076508, 224.0], [274.079193, 41.0], [287.056305, 238.0], [329.066986, 41.0], [393.097687, 113.0], [435.108612, 59.0], [561.14032, 459.0], [562.143677, 143.0], [723.191101, 322.0], [724.198181, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 158.0582 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:4298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341120", "EXTRACTSCAN": "19581", "SCANS": "19581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9500000000-0f8bab457f14ab1c8088"}, "peaks": [[51.104099, 120.0], [54.135799, 112.0], [55.260201, 154.0], [58.176399, 121.0], [59.012402, 295.0], [61.9869, 999.0], [63.991299, 168.0], [71.012398, 317.0], [82.5942, 139.0], [89.023003, 640.0], [92.179497, 183.0], [107.682701, 143.0], [119.033997, 174.0], [126.734398, 161.0], [129.974396, 193.0], [137.022995, 198.0], [150.532394, 157.0], [164.702393, 176.0], [165.8806, 163.0], [169.584396, 182.0], [179.054901, 266.0], [179.304901, 159.0], [215.547699, 166.0], [223.475006, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 34:1 (delta mass: 45.019 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.492000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D2_TS_E_Hilic_Neg:scan:3924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341121", "EXTRACTSCAN": "19582", "SCANS": "19582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-1390050000-e32e2bfa3b10d60f2ddb"}, "peaks": [[76.972801, 64.0], [78.3339, 72.0], [85.410004, 64.0], [124.584801, 64.0], [126.912598, 70.0], [161.002106, 61.0], [173.400299, 151.0], [173.409302, 361.0], [253.216003, 999.0], [270.2612, 74.0], [281.247406, 325.0], [281.264587, 102.0], [299.258301, 140.0], [366.525299, 70.0], [418.206696, 72.0], [451.859314, 74.0], [505.481293, 76.0], [535.476318, 834.0], [566.358826, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 327.1684 Da; putative annotation: N/A; putative formula: C16H25NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_B4:scan:816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341122", "EXTRACTSCAN": "19583", "SCANS": "19583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9501500000-faa1b52749dca25354fb"}, "peaks": [[55.710701, 153.0], [59.013199, 417.0], [61.642899, 150.0], [61.7868, 180.0], [71.013397, 538.0], [73.029404, 204.0], [88.527496, 199.0], [89.024101, 443.0], [89.393997, 167.0], [91.813698, 188.0], [101.024399, 569.0], [101.207199, 178.0], [161.0457, 473.0], [165.092499, 303.0], [232.185699, 184.0], [331.1763, 367.0], [346.613312, 195.0], [459.186005, 252.0], [460.193512, 248.0], [463.218811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 602.3964 Da; putative annotation: N/A; putative formula: C31H58N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_15_11:scan:3379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341123", "EXTRACTSCAN": "19584", "SCANS": "19584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-6911000000-f90dcd375ed74354c0c7"}, "peaks": [[57.602299, 43.0], [59.012402, 539.0], [63.9576, 39.0], [67.9048, 216.0], [71.012497, 442.0], [73.028099, 76.0], [85.028099, 94.0], [89.023102, 266.0], [96.555, 38.0], [98.061798, 43.0], [101.0233, 349.0], [101.213699, 42.0], [102.597198, 41.0], [107.848297, 44.0], [113.0233, 181.0], [114.730003, 43.0], [131.034103, 63.0], [133.821899, 44.0], [140.057007, 60.0], [146.060394, 88.0], [150.041595, 61.0], [158.779694, 44.0], [166.073395, 50.0], [178.0728, 206.0], [187.108002, 45.0], [191.055695, 999.0], [199.955994, 44.0], [206.104797, 73.0], [253.218002, 364.0], [323.163208, 62.0], [343.198212, 45.0], [349.981415, 48.0], [357.054688, 53.0], [364.86969, 56.0], [383.126709, 44.0], [659.130676, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 453.3611 Da; putative annotation: N/A; putative formula: C30H47NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_A12:scan:2230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341124", "EXTRACTSCAN": "19585", "SCANS": "19585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9510000000-62546c92d7201737009a"}, "peaks": [[50.133701, 198.0], [54.1507, 184.0], [56.290199, 207.0], [59.0131, 456.0], [66.527496, 229.0], [71.013397, 267.0], [89.0242, 999.0], [91.360901, 222.0], [94.055603, 246.0], [99.688499, 216.0], [101.024002, 279.0], [112.475601, 274.0], [119.035103, 556.0], [125.096497, 274.0], [142.413803, 249.0], [179.056702, 254.0], [207.204102, 284.0], [239.877502, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 184.1258 Da; putative annotation: N/A; putative formula: C14H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_111:scan:3134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341125", "EXTRACTSCAN": "19586", "SCANS": "19586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9610000000-0f9d9824c9234df97c53"}, "peaks": [[57.034199, 574.0], [57.040298, 118.0], [59.0135, 999.0], [71.013702, 228.0], [72.992996, 475.0], [73.029198, 397.0], [75.008102, 131.0], [83.050102, 256.0], [85.029404, 331.0], [85.066902, 117.0], [87.008499, 475.0], [87.044998, 332.0], [95.050102, 163.0], [96.959801, 126.0], [97.0289, 167.0], [97.066002, 246.0], [99.045197, 271.0], [107.049301, 121.0], [109.065102, 202.0], [111.045403, 213.0], [113.024696, 193.0], [116.927803, 191.0], [121.065598, 174.0], [123.080803, 193.0], [125.060898, 288.0], [126.9049, 125.0], [127.041397, 162.0], [135.080795, 203.0], [137.060593, 171.0], [139.075699, 167.0], [141.054993, 127.0], [149.061401, 111.0], [149.096603, 113.0], [151.076294, 156.0], [153.056595, 111.0], [153.093399, 164.0], [159.0802, 117.0], [161.099106, 128.0], [163.113602, 116.0], [165.090805, 123.0], [177.091995, 197.0], [187.1138, 126.0], [189.129501, 125.0], [201.091293, 126.0], [201.127808, 212.0], [213.128098, 148.0], [271.170807, 185.0], [333.203613, 130.0], [377.190704, 181.0], [421.193512, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 483.3934 Da; putative annotation: N/A; putative formula: C29H57NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "676.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ142_neg_1:scan:4713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341126", "EXTRACTSCAN": "19587", "SCANS": "19587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ki-9340114000-837f318d94e2d5674f3b"}, "peaks": [[50.1413, 97.0], [59.012798, 254.0], [71.012802, 397.0], [72.992104, 286.0], [85.028603, 536.0], [87.008003, 257.0], [89.7742, 116.0], [92.064697, 122.0], [99.007797, 267.0], [113.0233, 550.0], [126.904099, 196.0], [199.134003, 211.0], [219.642197, 349.0], [219.669098, 447.0], [268.252899, 121.0], [297.760315, 123.0], [482.388611, 317.0], [486.377808, 155.0], [500.395996, 366.0], [614.432983, 152.0], [676.425781, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 974.4654 Da; putative annotation: N/A; putative formula: C59H66N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1153.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341127", "EXTRACTSCAN": "19588", "SCANS": "19588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-3900000003-32ff40b5d00a148a374a"}, "peaks": [[82.739304, 25.0], [83.012802, 32.0], [84.099403, 24.0], [85.028603, 167.0], [87.0075, 40.0], [89.023399, 557.0], [95.013, 61.0], [97.028297, 50.0], [101.023499, 370.0], [106.165398, 44.0], [113.023399, 631.0], [119.033699, 118.0], [125.023499, 51.0], [126.9039, 32.0], [131.033905, 91.0], [142.026199, 40.0], [143.033997, 143.0], [149.044601, 84.0], [155.0336, 31.0], [161.010498, 30.0], [161.044907, 403.0], [179.055695, 142.0], [220.371704, 138.0], [583.357971, 27.0], [595.362305, 68.0], [793.441101, 153.0], [805.436218, 90.0], [823.443481, 41.0], [895.468811, 40.0], [955.492188, 999.0], [969.770325, 29.0], [1117.549194, 289.0], [1153.507568, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1026.5046 Da; putative annotation: N/A; putative formula: C65H66N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1205.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341128", "EXTRACTSCAN": "19589", "SCANS": "19589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-3900000002-dbf9eaefe450b31f8ad2"}, "peaks": [[85.028397, 306.0], [87.007896, 42.0], [89.023399, 542.0], [95.012901, 178.0], [97.028702, 52.0], [99.007698, 27.0], [101.023399, 536.0], [110.833, 33.0], [112.9851, 23.0], [113.023399, 999.0], [114.933502, 34.0], [115.039101, 18.0], [119.033997, 129.0], [124.0159, 19.0], [125.023598, 87.0], [127.039299, 16.0], [131.034103, 101.0], [137.024399, 13.0], [139.038895, 13.0], [142.026703, 62.0], [143.034302, 223.0], [149.045197, 78.0], [155.034698, 24.0], [161.0448, 491.0], [161.060196, 16.0], [167.035599, 20.0], [179.055405, 204.0], [179.072403, 15.0], [217.072693, 31.0], [303.164398, 45.0], [305.0896, 22.0], [325.963989, 12.0], [565.356018, 13.0], [619.377991, 13.0], [637.373718, 34.0], [651.400208, 15.0], [689.799683, 14.0], [787.436523, 13.0], [793.444702, 15.0], [805.434998, 26.0], [817.44989, 16.0], [835.450317, 149.0], [847.454407, 49.0], [865.468384, 43.0], [937.481628, 48.0], [955.496826, 62.0], [997.50238, 677.0], [1038.998779, 12.0], [1099.539917, 31.0], [1159.557007, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 600.5146 Da; putative annotation: N/A; putative formula: C36H72O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_2_NEG_C18:scan:11584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341129", "EXTRACTSCAN": "19590", "SCANS": "19590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057l-2291000000-b4df6f0a161b695bbe4a"}, "peaks": [[52.3302, 71.0], [59.013901, 79.0], [66.157898, 71.0], [66.164703, 66.0], [76.0252, 90.0], [78.958801, 723.0], [96.969498, 241.0], [114.498299, 75.0], [122.379501, 69.0], [152.995804, 610.0], [178.274597, 134.0], [178.292892, 189.0], [194.022903, 86.0], [214.757202, 73.0], [223.001099, 215.0], [224.844498, 75.0], [241.012604, 999.0], [255.233704, 477.0], [259.022491, 102.0], [277.218109, 523.0], [279.233612, 448.0], [281.248901, 491.0], [283.265106, 696.0], [297.040894, 95.0], [305.249512, 513.0], [391.226105, 84.0], [416.763702, 81.0], [419.256592, 108.0], [523.768982, 88.0], [537.708618, 76.0], [537.813782, 78.0], [859.533875, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 358.069 Da; putative annotation: N/A; putative formula: C11H22N2O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC2:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341130", "EXTRACTSCAN": "19591", "SCANS": "19591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9700080000-6681652181af80ae9089"}, "peaks": [[59.012199, 78.0], [61.2355, 36.0], [71.012001, 198.0], [72.991302, 182.0], [75.007004, 135.0], [83.489304, 33.0], [85.027802, 64.0], [87.007401, 55.0], [89.023102, 62.0], [91.903297, 58.0], [91.908401, 72.0], [92.105598, 34.0], [99.477097, 35.0], [101.022499, 35.0], [103.002197, 34.0], [113.023102, 290.0], [113.0298, 33.0], [114.0718, 34.0], [140.535995, 37.0], [157.013596, 39.0], [162.089996, 33.0], [193.035294, 295.0], [288.508087, 48.0], [443.721313, 40.0], [551.10498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 486.2495 Da; putative annotation: N/A; putative formula: C23H39N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:6722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341131", "EXTRACTSCAN": "19592", "SCANS": "19592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdi-0020097000-31873f905cd1991e1ed9"}, "peaks": [[128.032501, 36.0], [164.073196, 33.0], [225.078796, 17.0], [227.142502, 267.0], [272.083801, 29.0], [275.105286, 62.0], [294.169708, 16.0], [338.172089, 32.0], [339.158905, 62.0], [374.171509, 11.0], [485.222504, 12.0], [485.245789, 24.0], [488.247589, 20.0], [503.194, 12.0], [503.246887, 646.0], [515.24231, 12.0], [545.239197, 34.0], [545.271179, 43.0], [557.257874, 117.0], [575.276917, 618.0], [587.263794, 67.0], [605.261108, 14.0], [605.286377, 47.0], [629.205627, 14.0], [629.231384, 14.0], [629.271606, 64.0], [647.268372, 42.0], [647.302185, 47.0], [665.236328, 48.0], [665.305115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 138.054 Da; putative annotation: N/A; putative formula: C5H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_GC9_01_8219:scan:420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341132", "EXTRACTSCAN": "19593", "SCANS": "19593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-0690000000-b16967eb04636ddfe3a8"}, "peaks": [[157.064194, 631.0], [185.100998, 270.0], [195.078796, 648.0], [198.027496, 127.0], [198.908005, 244.0], [213.094604, 999.0], [231.1064, 434.0], [257.088287, 726.0], [265.085602, 482.0], [357.122192, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 633.639 Da; putative annotation: N/A; putative formula: C38H79N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "974.748000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:8282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341133", "EXTRACTSCAN": "19594", "SCANS": "19594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1009-5904002000-dd470914988b0eaf25c3"}, "peaks": [[85.028503, 171.0], [88.689201, 146.0], [89.023598, 999.0], [101.023399, 724.0], [113.023903, 546.0], [115.920097, 192.0], [119.033997, 281.0], [140.202499, 130.0], [152.926102, 170.0], [161.044403, 149.0], [179.055893, 143.0], [305.036896, 516.0], [359.947601, 166.0], [366.060486, 182.0], [399.174011, 178.0], [548.404114, 149.0], [650.643616, 405.0], [675.193909, 153.0], [709.359985, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ST069303 CollisionEnergy:102040 (delta mass: 81.8593 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_icMERS_12HRS_B_LIPID_026_NEG_24Mar16_Legolas_Mclass:scan:7982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341134", "EXTRACTSCAN": "19595", "SCANS": "19595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0096000000-251db83b718264a1ac21"}, "peaks": [[126.973503, 24.0], [143.939606, 32.0], [172.072906, 20.0], [199.001404, 20.0], [199.969803, 13.0], [203.065308, 35.0], [209.078903, 118.0], [213.121796, 20.0], [223.111496, 96.0], [235.125504, 10.0], [253.075806, 18.0], [273.184113, 14.0], [278.312897, 22.0], [287.295502, 13.0], [289.346313, 13.0], [291.154205, 999.0], [291.879211, 34.0], [299.366608, 30.0], [301.206085, 37.0], [303.355408, 20.0], [304.983887, 222.0], [309.021515, 15.0], [312.381592, 44.0], [313.155914, 144.0], [314.219788, 10.0], [327.213013, 61.0], [328.358887, 23.0], [329.225586, 71.0], [330.17691, 11.0], [331.406403, 144.0], [336.151886, 12.0], [337.351807, 23.0], [345.15451, 13.0], [355.102692, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[[5-(4-Methoxyphenyl)-2-furyl]methylene]barbituric acid (delta mass: 67.9901 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix507_neg_CE15:scan:4630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341135", "EXTRACTSCAN": "19596", "SCANS": "19596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0409000000-c1f021d5fb47567b9218"}, "peaks": [[84.990501, 69.0], [112.985603, 127.0], [174.955994, 27.0], [199.092697, 461.0], [207.773499, 16.0], [242.9431, 21.0], [243.082397, 16.0], [311.07019, 999.0], [311.16861, 266.0], [379.156891, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 70.0051 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:79", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341136", "EXTRACTSCAN": "19597", "SCANS": "19597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9560000000-9f0f3f42668d63db96d0"}, "peaks": [[55.017601, 22.0], [57.0331, 29.0], [59.012501, 123.0], [68.996902, 28.0], [69.033203, 48.0], [71.012497, 188.0], [72.991699, 159.0], [73.028099, 89.0], [75.007401, 106.0], [79.955803, 14.0], [80.963799, 85.0], [81.032997, 22.0], [83.012497, 49.0], [83.048798, 32.0], [85.028099, 144.0], [87.007401, 226.0], [89.023201, 23.0], [93.033203, 26.0], [95.012299, 48.0], [95.048897, 15.0], [97.028099, 62.0], [99.0075, 62.0], [99.0439, 26.0], [101.023102, 88.0], [103.002296, 87.0], [109.028198, 45.0], [111.007301, 42.0], [111.043503, 30.0], [113.022797, 103.0], [115.002197, 22.0], [117.017601, 30.0], [123.043297, 17.0], [125.022797, 85.0], [127.038498, 48.0], [129.017807, 38.0], [130.996994, 27.0], [131.033203, 26.0], [139.038498, 21.0], [141.017899, 58.0], [145.012497, 29.0], [147.028198, 25.0], [153.018295, 22.0], [157.012497, 22.0], [171.028702, 42.0], [183.029099, 26.0], [185.008102, 18.0], [201.040207, 20.0], [245.030899, 47.0], [263.040588, 999.0], [263.076294, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7-Dihydroxy-2-naphthoic acid (delta mass: 92.0626 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_1:scan:574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341137", "EXTRACTSCAN": "19598", "SCANS": "19598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1790000000-5cf9b40eee3de50fedb0"}, "peaks": [[51.153198, 37.0], [66.608498, 43.0], [72.468102, 86.0], [72.471603, 47.0], [91.054001, 428.0], [109.423599, 41.0], [115.054497, 48.0], [117.0327, 272.0], [131.049301, 189.0], [135.0439, 679.0], [145.028, 54.0], [146.699402, 41.0], [158.036606, 880.0], [159.044296, 470.0], [159.080795, 51.0], [160.051498, 466.0], [207.118103, 161.0], [209.131699, 999.0], [223.113403, 54.0], [230.987, 366.0], [233.096207, 62.0], [251.108398, 273.0], [251.145706, 568.0], [253.125198, 180.0], [261.432312, 44.0], [278.583588, 44.0], [295.098999, 190.0], [295.13269, 221.0], [295.228912, 458.0], [295.262604, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 236.1772 Da; putative annotation: N/A; putative formula: C15H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:10319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341138", "EXTRACTSCAN": "19599", "SCANS": "19599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3613900000-ea0b53dffa3dd59ea226"}, "peaks": [[59.015598, 98.0], [71.015602, 198.0], [89.025803, 302.0], [101.022003, 129.0], [113.025398, 227.0], [119.039101, 47.0], [161.044693, 271.0], [175.038605, 169.0], [179.041595, 114.0], [188.039398, 234.0], [253.067596, 271.0], [353.170807, 320.0], [377.200714, 331.0], [415.101196, 87.0], [415.162994, 347.0], [415.187012, 999.0], [415.24231, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2.alpha.-Mannobiose (delta mass: 46.0011 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2hi_neg:scan:9641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341139", "EXTRACTSCAN": "19600", "SCANS": "19600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rf-3913000000-c60c8a71e4ac9873f491"}, "peaks": [[78.491898, 314.0], [89.023003, 796.0], [101.022903, 410.0], [108.4543, 375.0], [108.554901, 344.0], [110.497597, 397.0], [119.033699, 467.0], [162.8909, 695.0], [179.053696, 406.0], [277.814606, 379.0], [340.2211, 365.0], [341.104187, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl trans-caffeate (delta mass: 180.0418 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341140", "EXTRACTSCAN": "19601", "SCANS": "19601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0900000000-81d5e25bfe589ba6ec93"}, "peaks": [[50.755199, 14.0], [59.012299, 26.0], [63.388599, 13.0], [63.472, 13.0], [66.235703, 12.0], [66.629997, 14.0], [67.3088, 13.0], [72.991501, 21.0], [91.7985, 42.0], [100.999397, 15.0], [107.048599, 22.0], [114.764297, 16.0], [117.032997, 16.0], [133.028107, 40.0], [134.036102, 50.0], [135.043793, 999.0], [135.054398, 36.0], [137.022705, 23.0], [139.421204, 15.0], [161.023499, 84.0], [175.040405, 17.0], [179.017395, 22.0], [179.022095, 12.0], [179.033905, 754.0], [179.049896, 23.0], [207.065796, 41.0], [215.070007, 19.0], [304.747894, 16.0], [325.143188, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 110.0732 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H4:scan:667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341141", "EXTRACTSCAN": "19602", "SCANS": "19602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8930000000-486156a997620e939b43"}, "peaks": [[57.033798, 95.0], [59.013199, 999.0], [70.411697, 90.0], [70.6437, 97.0], [71.013298, 604.0], [72.992599, 353.0], [73.0158, 101.0], [73.028999, 250.0], [75.008202, 128.0], [83.013603, 155.0], [83.049797, 206.0], [85.029297, 278.0], [87.0448, 408.0], [99.008598, 133.0], [99.045403, 171.0], [101.024399, 153.0], [101.060402, 192.0], [115.003502, 275.0], [115.039703, 186.0], [116.6166, 107.0], [123.081902, 338.0], [127.0765, 260.0], [133.478897, 111.0], [137.060898, 174.0], [141.055496, 138.0], [141.092407, 309.0], [141.459503, 108.0], [149.097397, 463.0], [167.071198, 308.0], [167.1082, 416.0], [171.102707, 315.0], [185.082199, 282.0], [185.1185, 160.0], [211.0979, 316.0], [243.124298, 190.0], [255.1241, 256.0], [255.961594, 132.0], [273.135101, 722.0], [273.168488, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 163.0655 Da; putative annotation: L-Tyrosine; putative formula: C9H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:1046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341142", "EXTRACTSCAN": "19603", "SCANS": "19603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-0c89c2d78a35dca15fd7"}, "peaks": [[59.012402, 58.0], [71.012398, 346.0], [73.028, 47.0], [85.028, 47.0], [89.023102, 16.0], [92.660004, 15.0], [93.033096, 12.0], [101.023201, 154.0], [113.023499, 83.0], [119.049698, 13.0], [131.033905, 93.0], [143.033997, 11.0], [163.039307, 62.0], [180.066101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 150.0317 Da; putative annotation: 2-Hydroxy-5-methoxybenzoic acid; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:5981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341143", "EXTRACTSCAN": "19604", "SCANS": "19604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-3910000000-8bdfe6a46caa0f3f3e71"}, "peaks": [[54.0341, 51.0], [57.8703, 52.0], [59.013199, 424.0], [60.014999, 65.0], [61.526901, 64.0], [66.648697, 58.0], [70.950104, 56.0], [71.013397, 146.0], [73.2509, 68.0], [86.191498, 60.0], [86.600403, 78.0], [89.0243, 242.0], [101.024399, 116.0], [101.157204, 64.0], [106.605904, 68.0], [108.021698, 139.0], [113.024597, 104.0], [118.674797, 59.0], [119.034897, 120.0], [123.045097, 420.0], [135.029907, 318.0], [135.0448, 81.0], [150.056198, 91.0], [152.011398, 108.0], [156.020798, 68.0], [167.034897, 999.0], [168.037903, 144.0], [169.014404, 106.0], [175.956604, 68.0], [209.0457, 265.0], [210.319794, 79.0], [219.333603, 66.0], [329.088715, 206.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0315 Da; putative annotation: \"\"methyl 3,5-dihydroxybenzoate CollisionEnergy:205060\"\"; putative formula: C8H6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Final:scan:6088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341144", "EXTRACTSCAN": "19605", "SCANS": "19605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-5910000000-c7b23ad6efe6aecd29a3"}, "peaks": [[52.131302, 68.0], [54.166901, 58.0], [54.199402, 64.0], [54.623402, 70.0], [55.2495, 91.0], [58.347301, 77.0], [59.013199, 354.0], [71.013298, 187.0], [75.1763, 69.0], [87.339699, 83.0], [87.346199, 71.0], [89.0242, 340.0], [97.852402, 78.0], [101.0243, 162.0], [101.073097, 78.0], [113.024597, 168.0], [113.822998, 76.0], [115.575104, 77.0], [119.0355, 118.0], [119.599602, 74.0], [123.045097, 254.0], [127.5513, 89.0], [135.695404, 76.0], [141.721603, 72.0], [146.100296, 88.0], [163.984695, 88.0], [167.034897, 999.0], [169.014206, 139.0], [181.050797, 179.0], [209.045303, 268.0], [225.019196, 91.0], [226.052002, 86.0], [329.088287, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 222.1264 Da; putative annotation: 5-[(1E,3E)-Hepta-1,3-dienyl]-2,3-dihydroxycyclopentane-1-carboxylic acid; putative formula: C13H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_A2_162:scan:1018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341145", "EXTRACTSCAN": "19606", "SCANS": "19606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-8921000000-51dac7ac4466a59f7458"}, "peaks": [[56.033001, 26.0], [59.010502, 28.0], [59.013, 999.0], [59.015999, 38.0], [61.028599, 331.0], [67.018204, 46.0], [69.033798, 120.0], [71.0131, 405.0], [73.028801, 287.0], [80.121498, 25.0], [80.614502, 27.0], [81.033798, 66.0], [85.0289, 83.0], [91.8908, 34.0], [97.029099, 324.0], [105.055199, 322.0], [109.029198, 418.0], [109.036201, 41.0], [111.044899, 30.0], [114.031898, 192.0], [115.039597, 229.0], [118.808601, 29.0], [126.032501, 56.0], [127.039803, 556.0], [129.056702, 30.0], [145.0504, 590.0], [145.061295, 47.0], [149.081802, 131.0], [163.061493, 59.0], [171.066696, 100.0], [175.3414, 27.0], [189.039398, 65.0], [189.077103, 207.0], [203.091293, 33.0], [215.093094, 30.0], [233.1035, 58.0], [247.118607, 104.0], [277.128998, 562.0], [365.181213, 647.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 677.3421 Da; putative annotation: N/A; putative formula: C28H51N7O10S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "840.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341146", "EXTRACTSCAN": "19607", "SCANS": "19607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-c573064930a337a66f62"}, "peaks": [[59.012501, 107.0], [68.626297, 79.0], [68.629501, 101.0], [71.012497, 111.0], [71.819099, 55.0], [73.028099, 220.0], [83.012299, 110.0], [97.028099, 147.0], [101.023102, 999.0], [103.038803, 63.0], [113.023102, 50.0], [115.039101, 67.0], [118.894203, 44.0], [119.033302, 50.0], [143.033707, 199.0], [161.044495, 989.0], [163.060501, 338.0], [173.044403, 69.0], [205.070694, 136.0], [207.557602, 44.0], [247.082001, 340.0], [265.09201, 150.0], [325.114594, 405.0], [490.5177, 49.0], [793.819885, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 44.9743 Da; putative annotation: N/A; putative formula: NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14253:scan:2762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341147", "EXTRACTSCAN": "19608", "SCANS": "19608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9700000000-bcf708057d561a53299c"}, "peaks": [[19.2922, 53.0], [25.9517, 53.0], [42.439999, 152.0], [42.676102, 47.0], [42.851799, 47.0], [42.987499, 47.0], [43.0891, 47.0], [43.9011, 47.0], [44.919498, 47.0], [45.108299, 47.0], [45.209202, 47.0], [45.480598, 47.0], [45.530701, 47.0], [45.584, 47.0], [45.7827, 47.0], [46.540798, 47.0], [47.107498, 47.0], [47.368301, 95.0], [52.795399, 53.0], [62.267399, 47.0], [63.441502, 47.0], [63.7616, 47.0], [63.978901, 47.0], [65.0131, 268.0], [65.468903, 53.0], [66.048401, 53.0], [70.874397, 53.0], [71.3769, 58.0], [76.897598, 89.0], [76.970001, 184.0], [78.6744, 116.0], [82.028999, 289.0], [84.542603, 53.0], [85.004204, 426.0], [85.1716, 53.0], [85.224297, 84.0], [89.013496, 174.0], [94.979202, 373.0], [95.074997, 53.0], [100.824303, 95.0], [101.014801, 258.0], [101.413002, 68.0], [108.0448, 258.0], [111.019798, 999.0], [116.942299, 53.0], [125.019302, 210.0], [126.489601, 89.0], [127.016998, 289.0], [136.938004, 326.0], [137.936905, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 283.9954 Da; putative annotation: N/A; putative formula: C6H8N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:8816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341148", "EXTRACTSCAN": "19609", "SCANS": "19609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uej-9433200000-0c19fe67a535a2f7937f"}, "peaks": [[55.708401, 106.0], [59.0131, 398.0], [60.359299, 99.0], [70.033699, 118.0], [71.013199, 310.0], [77.378502, 110.0], [78.309799, 106.0], [79.182404, 112.0], [79.945099, 98.0], [80.295097, 112.0], [84.637703, 115.0], [89.024002, 734.0], [90.984299, 106.0], [101.024101, 194.0], [113.024101, 158.0], [119.034897, 321.0], [145.647705, 124.0], [161.0457, 168.0], [177.055893, 171.0], [179.056198, 165.0], [286.855988, 120.0], [299.991089, 928.0], [300.998688, 999.0], [428.814789, 121.0], [433.040985, 720.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 111.0414 Da; putative annotation: N/A; putative formula: HN9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341149", "EXTRACTSCAN": "19610", "SCANS": "19610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl3-0900000000-2dd998b5386eea3d4f3f"}, "peaks": [[41.998699, 96.0], [88.041603, 85.0], [97.041397, 63.0], [100.0019, 328.0], [110.023697, 61.0], [111.019302, 67.0], [111.041901, 224.0], [112.0467, 101.0], [112.987099, 51.0], [113.035202, 191.0], [124.046898, 113.0], [124.998802, 167.0], [125.0709, 60.0], [126.067001, 113.0], [128.035599, 412.0], [131.048599, 55.0], [132.0271, 55.0], [135.024506, 74.0], [135.053604, 62.0], [139.037704, 188.0], [140.0457, 688.0], [141.065903, 189.0], [142.998901, 89.0], [151.050995, 190.0], [152.046097, 202.0], [153.031097, 215.0], [154.062607, 79.0], [155.008408, 79.0], [155.037506, 66.0], [166.062302, 62.0], [167.031204, 83.0], [167.044998, 109.0], [169.064407, 474.0], [170.056702, 999.0], [171.0401, 152.0], [182.057999, 606.0], [184.036499, 94.0], [185.047104, 224.0], [194.054596, 89.0], [196.039307, 82.0], [196.074402, 134.0], [198.085999, 90.0], [214.046402, 232.0], [214.054993, 47.0], [225.058701, 64.0], [226.047699, 48.0], [242.082397, 181.0], [260.091797, 52.0], [286.076385, 54.0], [304.0784, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 274.1208 Da; putative annotation: N/A; putative formula: C16H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341150", "EXTRACTSCAN": "19611", "SCANS": "19611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9752200000-724ba98e4f83942d1721"}, "peaks": [[57.033401, 276.0], [59.012798, 476.0], [71.013, 239.0], [72.992203, 663.0], [73.028603, 810.0], [75.007698, 340.0], [83.049103, 205.0], [85.028397, 311.0], [87.007698, 335.0], [95.049004, 199.0], [97.028297, 326.0], [99.007401, 230.0], [99.044296, 201.0], [107.049004, 174.0], [109.028801, 227.0], [111.007797, 190.0], [111.0438, 273.0], [113.023499, 252.0], [121.065002, 210.0], [123.044098, 254.0], [125.023598, 217.0], [125.0597, 234.0], [137.059998, 270.0], [139.038498, 226.0], [149.059906, 232.0], [161.059998, 169.0], [163.0755, 200.0], [169.049896, 187.0], [173.059906, 211.0], [173.097, 170.0], [175.076294, 164.0], [191.070908, 201.0], [203.069305, 178.0], [205.087006, 173.0], [218.881897, 879.0], [219.102493, 190.0], [227.108002, 250.0], [229.086197, 243.0], [243.102295, 259.0], [261.112915, 178.0], [271.132812, 232.0], [273.112701, 222.0], [287.128998, 233.0], [303.154388, 212.0], [315.125793, 187.0], [329.140411, 167.0], [331.11911, 203.0], [391.142212, 279.0], [435.129089, 185.0], [467.150513, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 222.0753 Da; putative annotation: N/A; putative formula: C9H10N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-rf:scan:6237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341151", "EXTRACTSCAN": "19612", "SCANS": "19612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h03-1925261100-a1031192916d3e53ea24"}, "peaks": [[59.008598, 138.0], [61.986099, 69.0], [73.028603, 138.0], [89.023499, 69.0], [97.024498, 69.0], [101.019798, 277.0], [115.0429, 69.0], [119.027702, 69.0], [133.0457, 69.0], [141.009003, 208.0], [143.032196, 138.0], [160.551193, 69.0], [161.0466, 969.0], [179.051895, 999.0], [208.7957, 69.0], [221.061996, 138.0], [262.635193, 69.0], [263.077301, 138.0], [281.087189, 346.0], [321.032593, 59.0], [323.035095, 59.0], [327.051086, 59.0], [341.111786, 870.0], [344.092896, 59.0], [348.980011, 59.0], [358.05661, 59.0], [358.88681, 59.0], [383.113892, 346.0], [389.184113, 69.0], [397.151093, 59.0], [425.122192, 425.0], [441.214996, 69.0], [443.138885, 346.0], [484.8909, 69.0], [503.157715, 920.0], [522.899414, 69.0], [545.181213, 346.0], [566.903503, 69.0], [568.899597, 69.0], [586.859009, 138.0], [587.192688, 346.0], [604.917603, 69.0], [605.038574, 69.0], [605.194214, 138.0], [628.901001, 69.0], [665.215515, 208.0], [707.205872, 138.0], [725.104187, 69.0], [725.266907, 69.0], [725.456116, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dopamine CollisionEnergy:102040 (delta mass: 43.7383 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080933:global_negative_AB02812_2:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341152", "EXTRACTSCAN": "19613", "SCANS": "19613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-ee1e23b05edbd6a44e0d"}, "peaks": [[62.1124, 14.0], [97.068497, 81.0], [111.191101, 78.0], [112.223099, 17.0], [116.110497, 24.0], [123.027702, 34.0], [124.459801, 42.0], [129.205994, 63.0], [134.004395, 26.0], [137.013901, 18.0], [140.175201, 21.0], [148.983795, 149.0], [150.125397, 38.0], [152.065796, 999.0], [154.197205, 22.0], [159.121399, 57.0], [160.071198, 17.0], [160.9133, 37.0], [162.940201, 74.0], [164.019104, 99.0], [165.090103, 24.0], [167.1884, 101.0], [178.045395, 44.0], [179.286301, 32.0], [195.816696, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 209.0897 Da; putative annotation: N/A; putative formula: C7H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341153", "EXTRACTSCAN": "19614", "SCANS": "19614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-1900000000-f010ce39e7084af3f98a"}, "peaks": [[57.033901, 23.0], [59.0131, 28.0], [71.013199, 16.0], [75.008301, 101.0], [85.029099, 219.0], [87.0084, 17.0], [88.987701, 14.0], [89.024101, 43.0], [99.008499, 21.0], [101.0242, 27.0], [102.056, 32.0], [113.024498, 12.0], [117.019402, 12.0], [127.040199, 11.0], [129.019394, 89.0], [135.029999, 999.0], [136.033295, 48.0], [147.0298, 16.0], [174.076996, 11.0], [189.040405, 37.0], [190.072098, 22.0], [191.019806, 228.0], [191.056107, 602.0], [192.059601, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 120.044 Da; putative annotation: N/A; putative formula: C5H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C4_Hilic_neg:scan:4142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341154", "EXTRACTSCAN": "19615", "SCANS": "19615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-5491000000-e5f6e805aca91c6c5d9a"}, "peaks": [[61.988998, 320.0], [62.963902, 35.0], [69.030602, 73.0], [71.013199, 148.0], [73.033997, 56.0], [75.008102, 267.0], [83.0112, 80.0], [85.028099, 243.0], [87.005402, 41.0], [89.021103, 218.0], [95.015602, 129.0], [97.0252, 43.0], [99.008499, 131.0], [101.023499, 188.0], [113.025398, 94.0], [119.034203, 264.0], [129.016403, 25.0], [139.038193, 52.0], [159.036301, 139.0], [166.042297, 170.0], [166.063904, 85.0], [167.061996, 128.0], [168.047501, 100.0], [168.057404, 57.0], [168.085602, 86.0], [214.906601, 258.0], [237.061798, 999.0], [257.919098, 389.0], [261.068604, 36.0], [272.055908, 363.0], [272.065704, 181.0], [276.888702, 622.0], [320.842804, 236.0], [320.856995, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 363.085 Da; putative annotation: N/A; putative formula: C11H17N5O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_25_HILICneg:scan:14028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341155", "EXTRACTSCAN": "19616", "SCANS": "19616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5901000000-3628c1d0c64f043359d3"}, "peaks": [[59.014198, 438.0], [71.014297, 271.0], [73.029701, 377.0], [74.577103, 143.0], [89.024696, 282.0], [97.865196, 170.0], [101.025002, 577.0], [119.034897, 174.0], [143.036697, 172.0], [161.046295, 999.0], [162.050003, 556.0], [179.057007, 353.0], [221.066696, 293.0], [384.124115, 514.0], [426.138092, 200.0], [542.142883, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 848.2465 Da; putative annotation: N/A; putative formula: C56H40N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1027.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B6:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341156", "EXTRACTSCAN": "19617", "SCANS": "19617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-6900000000-90be29cbb803686cae27"}, "peaks": [[59.014198, 167.0], [62.7257, 64.0], [71.014198, 451.0], [72.993401, 156.0], [78.959503, 156.0], [83.014198, 82.0], [85.0299, 346.0], [87.009201, 399.0], [89.024803, 414.0], [95.014503, 149.0], [99.045403, 125.0], [100.040802, 149.0], [101.0252, 245.0], [112.0411, 70.0], [113.025002, 999.0], [115.004898, 103.0], [117.0196, 78.0], [119.035698, 199.0], [125.025101, 203.0], [126.056297, 90.0], [127.040497, 108.0], [129.020096, 134.0], [131.034897, 80.0], [133.377304, 65.0], [139.039505, 76.0], [143.035904, 136.0], [154.051804, 112.0], [156.031006, 94.0], [161.045898, 406.0], [163.730896, 69.0], [179.057205, 348.0], [205.829498, 74.0], [305.087585, 72.0], [326.988403, 66.0], [341.108185, 80.0], [361.077789, 80.0], [382.608002, 68.0], [452.803101, 64.0], [462.299408, 88.0], [821.610596, 66.0], [1027.345703, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 296.1874 Da; putative annotation: N/A; putative formula: C15H20N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_GA8_01_3023:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341157", "EXTRACTSCAN": "19618", "SCANS": "19618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0849201000-6431a18afb334adb3b0d"}, "peaks": [[101.023804, 115.0], [113.029999, 91.0], [131.035599, 287.0], [143.033798, 158.0], [145.053299, 186.0], [149.0392, 63.0], [161.043304, 135.0], [205.073105, 190.0], [235.072906, 80.0], [277.094788, 126.0], [295.098114, 86.0], [296.107513, 57.0], [337.116699, 999.0], [338.129486, 60.0], [382.217712, 85.0], [409.122589, 77.0], [409.152191, 116.0], [410.136993, 53.0], [471.344696, 36.0], [472.34201, 46.0], [571.406921, 51.0], [587.328796, 74.0], [610.782227, 55.0], [633.418884, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 80.0627 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B3:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341158", "EXTRACTSCAN": "19619", "SCANS": "19619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9330000000-212fbfbbd747ede729cd"}, "peaks": [[57.033901, 223.0], [59.013302, 999.0], [59.713799, 176.0], [75.0084, 204.0], [83.050003, 312.0], [85.029297, 250.0], [86.490097, 177.0], [89.025002, 178.0], [90.882896, 196.0], [97.065804, 247.0], [99.045502, 272.0], [127.001602, 302.0], [142.658493, 192.0], [151.076508, 220.0], [158.940598, 237.0], [189.370804, 200.0], [257.069092, 198.0], [257.104187, 733.0], [257.142914, 215.0], [257.589691, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 300.1371 Da; putative annotation: N/A; putative formula: C19H24O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341159", "EXTRACTSCAN": "19620", "SCANS": "19620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xs-9640000000-a9b21ac4e1e9b66bbca0"}, "peaks": [[57.0336, 216.0], [59.012901, 558.0], [69.0336, 149.0], [71.012703, 236.0], [72.992203, 504.0], [73.028503, 999.0], [75.007599, 270.0], [83.0494, 211.0], [85.028198, 256.0], [87.007599, 366.0], [95.012802, 175.0], [95.049004, 300.0], [97.028503, 437.0], [99.0075, 357.0], [99.044197, 190.0], [109.028801, 203.0], [111.007698, 188.0], [111.044098, 206.0], [113.023399, 235.0], [115.038597, 194.0], [121.064796, 189.0], [123.044098, 232.0], [125.023804, 214.0], [125.060097, 159.0], [127.039398, 162.0], [135.044296, 155.0], [135.080597, 154.0], [137.060196, 156.0], [139.039093, 246.0], [149.060104, 176.0], [151.075302, 163.0], [161.059601, 206.0], [163.075302, 158.0], [165.055099, 164.0], [177.091904, 162.0], [193.086105, 175.0], [203.070801, 176.0], [218.793304, 367.0], [218.820206, 533.0], [229.087601, 148.0], [231.102707, 157.0], [245.117706, 170.0], [257.118011, 212.0], [269.117188, 141.0], [271.099396, 147.0], [271.132294, 156.0], [299.128906, 214.0], [317.139404, 152.0], [343.116089, 203.0], [359.151398, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 198.0308 Da; putative annotation: N/A; putative formula: C6H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A5M_Neg_MS2_rep1:scan:307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341160", "EXTRACTSCAN": "19621", "SCANS": "19621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gl-9603000000-dcc7d1015a802425056f"}, "peaks": [[59.012501, 250.0], [59.015202, 53.0], [71.012398, 200.0], [73.028297, 79.0], [78.917603, 452.0], [78.921799, 72.0], [78.957703, 181.0], [80.915497, 588.0], [83.012497, 75.0], [85.028397, 114.0], [86.955704, 74.0], [87.0075, 317.0], [89.023399, 141.0], [90.160896, 60.0], [92.926804, 101.0], [94.923599, 131.0], [96.959, 459.0], [96.968903, 101.0], [98.060501, 85.0], [101.023201, 326.0], [110.974602, 999.0], [112.897003, 67.0], [113.023499, 195.0], [119.034401, 83.0], [129.0177, 102.0], [138.919693, 82.0], [161.044693, 84.0], [181.388, 68.0], [185.431503, 78.0], [193.071701, 352.0], [224.595901, 63.0], [317.054688, 109.0], [348.302704, 78.0], [355.124695, 731.0], [382.322815, 72.0], [391.057007, 195.0], [391.101196, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 30.0118 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "155.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S1_W1:scan:720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341161", "EXTRACTSCAN": "19622", "SCANS": "19622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0729-5900000000-97744458ac0aff114bfa"}, "peaks": [[67.020103, 253.0], [70.996696, 840.0], [81.045197, 186.0], [97.041603, 338.0], [112.026802, 364.0], [112.0439, 218.0], [125.035004, 999.0], [126.983597, 116.0], [154.052704, 256.0], [155.062393, 342.0], [155.080093, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085520:20190429-ZJM-N-ZJM-1:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341162", "EXTRACTSCAN": "19623", "SCANS": "19623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-0011098300-2918f16a3869043296bc"}, "peaks": [[131.043503, 26.0], [144.066895, 64.0], [144.079407, 11.0], [145.071396, 15.0], [179.053894, 36.0], [221.071106, 20.0], [228.027298, 200.0], [229.030899, 85.0], [230.005005, 14.0], [323.096588, 22.0], [324.111511, 16.0], [341.117706, 89.0], [342.121307, 22.0], [383.122314, 124.0], [387.093903, 18.0], [405.100098, 43.0], [443.130096, 51.0], [485.152313, 67.0], [503.162415, 358.0], [503.190613, 58.0], [504.165802, 999.0], [504.210114, 21.0], [550.16748, 78.0], [588.118286, 81.0], [648.238586, 15.0], [649.047913, 15.0], [649.241577, 213.0], [665.218079, 537.0], [686.200195, 16.0], [687.196411, 529.0], [687.228821, 150.0], [733.198914, 416.0], [733.225586, 266.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 396.1046 Da; putative annotation: N/A; putative formula: C12H21N4O9P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098398_n:scan:1170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341163", "EXTRACTSCAN": "19624", "SCANS": "19624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ng-1903020000-7a8d3073fd68033ce3bf"}, "peaks": [[55.005199, 43.0], [55.327599, 38.0], [55.916199, 37.0], [59.012199, 66.0], [65.574799, 44.0], [78.957298, 104.0], [85.028397, 65.0], [87.007301, 115.0], [101.023201, 62.0], [108.274101, 57.0], [113.023201, 87.0], [115.056396, 52.0], [125.0233, 75.0], [126.983902, 57.0], [135.573105, 49.0], [137.023193, 146.0], [138.175507, 53.0], [153.0186, 109.0], [153.054901, 155.0], [159.784302, 51.0], [168.041702, 764.0], [181.013306, 166.0], [182.021393, 218.0], [183.029007, 110.0], [183.066193, 329.0], [184.988098, 57.0], [197.044998, 822.0], [289.073303, 78.0], [302.718689, 61.0], [326.065002, 165.0], [341.048706, 36.0], [341.087708, 999.0], [517.332092, 57.0], [525.162903, 674.0], [573.385376, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 408.1788 Da; putative annotation: N/A; putative formula: C16H25N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098469_n:scan:916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341164", "EXTRACTSCAN": "19625", "SCANS": "19625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-7900110000-d9cf69f9c97f41aea0da"}, "peaks": [[53.366402, 52.0], [59.012299, 285.0], [59.014702, 48.0], [68.578903, 52.0], [71.012299, 223.0], [71.337196, 56.0], [73.028, 68.0], [85.028, 99.0], [89.023003, 779.0], [89.692299, 59.0], [101.023102, 227.0], [103.044296, 64.0], [113.023201, 144.0], [133.0495, 999.0], [165.055099, 376.0], [175.096497, 250.0], [195.063995, 85.0], [443.193695, 225.0], [491.193695, 172.0], [534.697876, 70.0], [559.24353, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 116.0098 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:8163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341165", "EXTRACTSCAN": "19626", "SCANS": "19626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7793100000-461fceebe29f229a4035"}, "peaks": [[51.709301, 50.0], [55.950298, 54.0], [59.0131, 82.0], [60.800201, 46.0], [62.739201, 50.0], [63.407501, 53.0], [63.8871, 48.0], [64.841698, 51.0], [65.4767, 57.0], [71.013199, 119.0], [71.099899, 51.0], [75.104599, 55.0], [77.318298, 52.0], [79.533798, 47.0], [82.570396, 57.0], [83.049797, 210.0], [85.693497, 55.0], [89.024101, 98.0], [90.880997, 54.0], [98.820801, 56.0], [102.362198, 59.0], [102.841698, 57.0], [103.003502, 76.0], [107.590797, 61.0], [109.029404, 98.0], [112.985603, 67.0], [113.023804, 57.0], [115.003502, 205.0], [116.928596, 70.0], [121.029404, 167.0], [127.258499, 64.0], [169.014206, 208.0], [187.039795, 72.0], [205.0867, 310.0], [231.029602, 999.0], [232.033096, 150.0], [294.878113, 59.0], [300.999207, 126.0], [311.128906, 163.0], [327.123993, 224.0], [368.959991, 65.0], [390.230896, 77.0], [411.108612, 94.0], [441.109497, 77.0], [450.640015, 73.0], [489.257812, 62.0], [512.859924, 69.0], [583.226196, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 17.9446 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.979000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_MOCK_48HRS_E_LIPID_048_NEG_24April17_Polaroid_HSST-T3-A923:scan:16041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341166", "EXTRACTSCAN": "19627", "SCANS": "19627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0960000000-bd5600a1cc0ec6f1457a"}, "peaks": [[128.171799, 321.0], [157.922195, 416.0], [169.080307, 537.0], [170.035095, 230.0], [172.242599, 730.0], [187.001404, 899.0], [201.118103, 289.0], [212.152298, 999.0], [213.037994, 721.0], [214.083893, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 132.0417 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H5:scan:868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341167", "EXTRACTSCAN": "19628", "SCANS": "19628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0970-9613000000-7a563b9953520d1b11f8"}, "peaks": [[59.0131, 830.0], [60.293598, 168.0], [61.02, 169.0], [71.013397, 848.0], [73.119797, 165.0], [79.323601, 166.0], [85.028999, 172.0], [89.0243, 950.0], [90.142601, 143.0], [99.0084, 173.0], [101.024399, 736.0], [103.585197, 158.0], [104.642403, 189.0], [113.024498, 511.0], [119.034798, 337.0], [119.077003, 187.0], [131.034897, 297.0], [169.050705, 448.0], [213.298996, 211.0], [235.670303, 191.0], [237.000702, 216.0], [313.145813, 999.0], [328.269409, 200.0], [389.797089, 189.0], [475.196991, 336.0], [554.308777, 204.0], [599.5354, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 512.334 Da; putative annotation: N/A; putative formula: C33H44N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341168", "EXTRACTSCAN": "19629", "SCANS": "19629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-6920200000-b46e3cbf411d80ed32af"}, "peaks": [[53.2519, 29.0], [55.017899, 19.0], [57.0336, 40.0], [58.004902, 11.0], [59.012901, 492.0], [69.033798, 60.0], [71.0093, 10.0], [71.0131, 213.0], [72.9925, 42.0], [73.028801, 260.0], [75.007896, 12.0], [81.033798, 21.0], [83.0131, 13.0], [83.049599, 32.0], [85.0289, 212.0], [86.000397, 101.0], [87.008202, 221.0], [87.044601, 81.0], [89.023903, 83.0], [97.0289, 11.0], [99.008499, 11.0], [99.044502, 23.0], [101.024101, 103.0], [103.039703, 93.0], [109.029297, 23.0], [113.0243, 30.0], [115.039902, 168.0], [119.034798, 34.0], [125.024002, 15.0], [127.039902, 77.0], [127.112602, 64.0], [131.034805, 247.0], [141.091904, 11.0], [143.034805, 280.0], [145.050507, 140.0], [149.133301, 53.0], [151.1492, 23.0], [153.128006, 13.0], [163.061096, 332.0], [169.123306, 999.0], [195.138702, 74.0], [205.071594, 459.0], [213.149704, 77.0], [247.082108, 80.0], [291.108795, 18.0], [479.249298, 649.0], [505.265686, 12.0], [675.396423, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 132.0424 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097005_n:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341169", "EXTRACTSCAN": "19630", "SCANS": "19630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5900000000-ee83b4982d5a83846aa1"}, "peaks": [[55.0285, 115.0], [57.6474, 99.0], [59.012199, 321.0], [71.012299, 265.0], [73.027901, 137.0], [75.007004, 296.0], [82.072197, 100.0], [85.028, 382.0], [87.007103, 160.0], [87.431198, 131.0], [88.4963, 106.0], [89.022797, 301.0], [92.9263, 346.0], [94.923203, 109.0], [94.979401, 128.0], [96.958702, 740.0], [99.007004, 256.0], [101.022598, 146.0], [104.952301, 255.0], [105.017197, 104.0], [111.007401, 107.0], [113.022598, 127.0], [115.038696, 206.0], [115.662003, 107.0], [120.188004, 105.0], [125.023102, 112.0], [127.002098, 783.0], [129.018295, 999.0], [138.999298, 141.0], [139.050095, 149.0], [140.395203, 117.0], [141.018204, 175.0], [142.982803, 144.0], [144.151794, 109.0], [155.034195, 177.0], [156.901306, 135.0], [156.998596, 271.0], [157.013107, 384.0], [159.028397, 370.0], [161.044205, 141.0], [172.993103, 667.0], [173.044296, 155.0], [180.997101, 116.0], [187.024094, 168.0], [191.054993, 237.0], [197.066803, 154.0], [212.973099, 137.0], [219.067505, 120.0], [235.053894, 108.0], [250.953094, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 14.4388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S005:scan:2820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341170", "EXTRACTSCAN": "19631", "SCANS": "19631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mvi-0900000000-16da943d12df8efb2648"}, "peaks": [[101.025803, 952.0], [111.061798, 257.0], [113.025398, 143.0], [113.033401, 144.0], [115.040497, 216.0], [119.0355, 842.0], [120.040001, 224.0], [131.046799, 154.0], [132.068695, 155.0], [134.060196, 94.0], [143.034805, 162.0], [143.044098, 97.0], [149.044495, 165.0], [149.051804, 246.0], [155.047104, 999.0], [161.048294, 274.0], [163.063202, 905.0], [171.041901, 177.0], [173.059296, 960.0], [173.126907, 357.0], [174.065796, 303.0], [175.023499, 107.0], [175.061005, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 136.1367 Da; putative annotation: N/A; putative formula: C9H16N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E12:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341171", "EXTRACTSCAN": "19632", "SCANS": "19632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8390000000-7c928c77dbdba885643a"}, "peaks": [[55.565102, 53.0], [58.0294, 62.0], [59.013199, 352.0], [59.2356, 59.0], [60.797199, 58.0], [62.5103, 64.0], [65.526001, 63.0], [65.948402, 63.0], [71.013298, 220.0], [89.024101, 449.0], [101.024399, 86.0], [113.024902, 102.0], [118.041397, 67.0], [130.087494, 82.0], [131.405304, 77.0], [158.367096, 70.0], [192.251404, 68.0], [207.150604, 94.0], [225.077499, 142.0], [225.114197, 211.0], [225.161102, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 453.6104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.664000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-06282018-2:scan:444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341172", "EXTRACTSCAN": "19633", "SCANS": "19633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000090000-25bf106fdbfc5f0b1893"}, "peaks": [[78.957298, 10.0], [134.0495, 16.0], [150.973907, 10.0], [158.923004, 16.0], [211.007507, 10.0], [272.965698, 32.0], [328.040314, 59.0], [346.040588, 27.0], [408.011414, 32.0], [426.013489, 27.0], [540.049377, 999.0], [541.057007, 27.0], [662.10437, 38.0], [734.040588, 10.0], [871.58667, 16.0], [932.626282, 27.0], [933.160889, 10.0], [993.665527, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 319.1349 Da; putative annotation: N/A; putative formula: C18H18N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E43_NEG:scan:1909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341173", "EXTRACTSCAN": "19634", "SCANS": "19634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9101300000-b6ad9943a765e6eb54a0"}, "peaks": [[59.012501, 843.0], [59.933998, 64.0], [60.0158, 177.0], [64.620903, 59.0], [69.567497, 137.0], [69.571602, 333.0], [71.012497, 558.0], [72.015999, 159.0], [85.028099, 135.0], [86.031998, 69.0], [89.023201, 276.0], [96.778503, 144.0], [101.0233, 201.0], [102.026703, 130.0], [113.022797, 85.0], [119.0336, 105.0], [358.125885, 85.0], [367.7276, 64.0], [378.147888, 188.0], [386.599487, 80.0], [390.149994, 113.0], [408.159912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 332.1577 Da; putative annotation: N/A; putative formula: C16H29O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341174", "EXTRACTSCAN": "19635", "SCANS": "19635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-ded96dcdb5122d66f143"}, "peaks": [[71.012604, 28.0], [89.023003, 34.0], [95.026703, 10.0], [101.023201, 22.0], [114.932899, 54.0], [116.927299, 22.0], [117.033501, 52.0], [119.033699, 10.0], [134.036301, 628.0], [149.060196, 62.0], [160.015701, 57.0], [161.023697, 34.0], [165.055206, 13.0], [169.0867, 13.0], [175.0392, 131.0], [178.027206, 11.0], [193.050003, 999.0], [349.150208, 71.0], [364.8461, 11.0], [525.228516, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dicoumaroyl Spermidine (delta mass: 111.4952 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.719000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341175", "EXTRACTSCAN": "19636", "SCANS": "19636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-0798600000-f0b6b0b6a54f3f055b02"}, "peaks": [[93.0382, 21.0], [101.061401, 288.0], [110.974701, 35.0], [119.047401, 156.0], [137.023102, 322.0], [141.089905, 105.0], [145.032501, 80.0], [175.008499, 29.0], [190.024704, 137.0], [197.040207, 124.0], [205.0495, 174.0], [267.156097, 36.0], [281.064789, 259.0], [290.186615, 769.0], [297.123505, 133.0], [298.121307, 228.0], [316.149689, 78.0], [316.1651, 999.0], [317.166595, 353.0], [436.212189, 46.0], [436.226013, 529.0], [437.237213, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 127.0328 Da; putative annotation: N/A; putative formula: C3H5N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_11_HILICneg:scan:10152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341176", "EXTRACTSCAN": "19637", "SCANS": "19637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4932000000-063afdfa78865a6b0aa7"}, "peaks": [[58.759899, 151.0], [59.460899, 170.0], [71.014297, 446.0], [82.145798, 193.0], [84.014297, 532.0], [85.010498, 325.0], [93.530296, 147.0], [100.084602, 149.0], [100.253799, 149.0], [102.957397, 522.0], [113.0252, 332.0], [114.025398, 314.0], [115.020798, 262.0], [126.484596, 141.0], [144.035294, 345.0], [145.031998, 196.0], [156.035904, 514.0], [157.032501, 216.0], [186.045898, 466.0], [187.042297, 281.0], [216.057205, 360.0], [217.053604, 392.0], [237.1772, 150.0], [246.0672, 313.0], [247.063797, 205.0], [306.088715, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 74.0373 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_8_Col_FR_0h_5ul_ddms2:scan:3793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341177", "EXTRACTSCAN": "19638", "SCANS": "19638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lk9-9770000000-8c0ec8c8a00cb90b9b51"}, "peaks": [[50.0746, 127.0], [59.012901, 999.0], [68.809502, 119.0], [71.012802, 332.0], [73.028603, 338.0], [79.105598, 130.0], [85.028503, 284.0], [87.007797, 182.0], [92.142799, 129.0], [94.5298, 127.0], [96.959198, 498.0], [101.023598, 292.0], [101.257599, 128.0], [101.277397, 117.0], [113.023499, 335.0], [128.278198, 120.0], [130.313904, 137.0], [132.243103, 140.0], [138.994995, 131.0], [140.608795, 138.0], [142.490494, 138.0], [152.977707, 339.0], [153.671295, 135.0], [180.0755, 126.0], [187.134003, 271.0], [194.756805, 121.0], [219.233093, 225.0], [219.240494, 172.0], [221.066605, 151.0], [237.879898, 127.0], [239.070602, 297.0], [260.225708, 129.0], [261.603394, 151.0], [267.066315, 742.0], [267.091095, 409.0], [267.123993, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 502.2953 Da; putative annotation: N/A; putative formula: C23H38N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341178", "EXTRACTSCAN": "19639", "SCANS": "19639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4925105000-4f72af4cc417febe3c73"}, "peaks": [[60.2966, 68.0], [60.491001, 75.0], [63.3214, 68.0], [71.012497, 353.0], [73.028, 296.0], [74.586098, 69.0], [85.028198, 159.0], [96.999001, 79.0], [101.023102, 288.0], [112.9842, 195.0], [113.023201, 174.0], [113.059601, 165.0], [126.054901, 98.0], [139.361496, 71.0], [159.029205, 120.0], [161.044693, 972.0], [191.055298, 185.0], [204.033905, 362.0], [205.035294, 89.0], [218.477203, 75.0], [282.711395, 72.0], [323.201996, 227.0], [363.233185, 609.0], [381.244385, 554.0], [455.28241, 134.0], [485.254089, 261.0], [543.300171, 194.0], [617.336609, 374.0], [663.339172, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 268.0946 Da; putative annotation: N/A; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6RZM_BESC-13-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run622:scan:1836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341179", "EXTRACTSCAN": "19640", "SCANS": "19640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1930000000-140789f4829cad3262f6"}, "peaks": [[67.700401, 11.0], [69.699997, 16.0], [76.389, 13.0], [81.034599, 35.0], [93.034599, 308.0], [93.038101, 14.0], [97.0299, 22.0], [107.014, 34.0], [108.021896, 18.0], [109.029602, 226.0], [121.029701, 37.0], [125.024498, 83.0], [137.024506, 999.0], [145.029404, 17.0], [147.786407, 12.0], [147.899994, 17.0], [147.9086, 29.0], [147.918198, 49.0], [147.928406, 34.0], [147.938004, 23.0], [151.003799, 86.0], [152.011993, 13.0], [153.019394, 626.0], [162.897293, 13.0], [169.308502, 14.0], [173.497803, 24.0], [179.396194, 14.0], [202.078796, 530.0], [202.095901, 150.0], [202.100693, 71.0], [235.163193, 12.0], [242.058502, 36.0], [259.061798, 17.0], [283.082611, 33.0], [344.499512, 11.0], [365.484497, 14.0], [375.108887, 97.0], [392.944489, 16.0], [421.114197, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 68.0109 Da; putative annotation: N/A; putative formula: CN4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341180", "EXTRACTSCAN": "19641", "SCANS": "19641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0930000000-80f4fe3123f495e6b7d9"}, "peaks": [[72.009102, 32.0], [88.040398, 25.0], [89.024399, 95.0], [98.061096, 41.0], [116.071602, 13.0], [142.050797, 191.0], [144.102905, 14.0], [147.044998, 124.0], [152.071594, 14.0], [160.061401, 324.0], [164.071503, 999.0], [170.082306, 96.0], [188.036499, 10.0], [188.092697, 114.0], [214.071594, 26.0], [232.028198, 17.0], [232.062698, 21.0], [232.082397, 591.0], [232.119003, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 175.0962 Da; putative annotation: N/A; putative formula: C6H13N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-64_NEG:scan:191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341181", "EXTRACTSCAN": "19642", "SCANS": "19642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0902000000-e3f669a664f7bc812c04"}, "peaks": [[131.082504, 228.0], [143.034897, 12.0], [161.046204, 135.0], [174.089005, 999.0], [175.092499, 33.0], [179.055099, 102.0], [221.067093, 61.0], [263.07901, 34.0], [281.089111, 24.0], [323.097992, 18.0], [337.078888, 29.0], [341.111694, 407.0], [342.112091, 38.0], [473.195404, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 53.9994 Da; putative annotation: N/A; putative formula: H-2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096831_n:scan:989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341182", "EXTRACTSCAN": "19643", "SCANS": "19643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9302000000-9def42a16313d81eb42f"}, "peaks": [[50.181099, 87.0], [59.012501, 999.0], [69.735199, 103.0], [71.012398, 517.0], [77.108398, 111.0], [80.127197, 111.0], [89.023201, 553.0], [97.999702, 450.0], [99.043999, 124.0], [101.023598, 153.0], [123.044098, 473.0], [131.0345, 125.0], [157.086197, 201.0], [167.033798, 168.0], [181.049301, 152.0], [209.045593, 166.0], [238.235504, 150.0], [303.126495, 171.0], [306.533203, 131.0], [320.12619, 306.0], [333.135193, 199.0], [342.349915, 112.0], [497.170197, 121.0], [529.163025, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 128.0947 Da; putative annotation: N/A; putative formula: C6H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_pool_2:scan:5988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341183", "EXTRACTSCAN": "19644", "SCANS": "19644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0953000000-06c270d744aaf60f66d5"}, "peaks": [[68.7491, 11.0], [68.994598, 13.0], [75.794998, 12.0], [101.023201, 130.0], [112.984802, 42.0], [124.039497, 15.0], [126.055603, 11.0], [145.062897, 12.0], [145.086304, 13.0], [145.097107, 999.0], [145.124695, 14.0], [146.101105, 28.0], [148.011795, 11.0], [157.097107, 12.0], [187.1082, 47.0], [217.1185, 435.0], [218.122192, 22.0], [229.1185, 34.0], [241.119202, 26.0], [246.200302, 12.0], [247.130096, 31.0], [253.119598, 22.0], [259.128387, 22.0], [262.015015, 11.0], [271.131592, 20.0], [289.140411, 107.0], [307.150391, 275.0], [308.153198, 28.0], [325.007507, 11.0], [379.170685, 167.0], [380.172913, 12.0], [469.203003, 40.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 144.0553 Da; putative annotation: N/A; putative formula: C6H4N6O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run175:scan:1280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341184", "EXTRACTSCAN": "19645", "SCANS": "19645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0901000000-9724921bc375c51de88a"}, "peaks": [[137.024399, 47.0], [151.039993, 999.0], [151.047195, 27.0], [151.050797, 23.0], [153.019394, 13.0], [202.078796, 27.0], [267.108612, 23.0], [313.057007, 11.0], [313.092896, 129.0], [313.108185, 49.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060\"\" (delta mass: 114.0296 Da; putative annotation: N/A; putative formula: C5H6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341185", "EXTRACTSCAN": "19646", "SCANS": "19646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6912000000-73d404c2e3e250dd6bc5"}, "peaks": [[57.033501, 121.0], [59.012798, 404.0], [71.012901, 292.0], [72.992104, 243.0], [73.028503, 180.0], [75.007698, 230.0], [78.958099, 281.0], [80.964203, 229.0], [83.012901, 150.0], [85.028503, 306.0], [87.007698, 480.0], [89.023399, 268.0], [96.959198, 362.0], [97.028503, 161.0], [99.007797, 103.0], [99.924797, 129.0], [100.039497, 999.0], [101.023399, 337.0], [103.919296, 146.0], [109.028801, 128.0], [110.023804, 98.0], [111.007896, 99.0], [111.044296, 148.0], [112.039497, 597.0], [113.023598, 312.0], [116.927696, 301.0], [119.034302, 164.0], [123.044502, 103.0], [124.039398, 96.0], [125.023499, 144.0], [127.039299, 269.0], [128.034195, 175.0], [129.0186, 222.0], [137.060196, 98.0], [138.055206, 99.0], [142.050705, 107.0], [145.049606, 117.0], [149.060394, 107.0], [151.075806, 120.0], [161.096802, 118.0], [189.128403, 111.0], [191.071503, 103.0], [202.071793, 490.0], [210.633698, 161.0], [231.1026, 168.0], [319.120514, 103.0], [337.093201, 123.0], [380.156799, 839.0], [381.119995, 160.0], [381.161285, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 204.1153 Da; putative annotation: N/A; putative formula: C13H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341186", "EXTRACTSCAN": "19647", "SCANS": "19647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7900000000-c1604cc88257960cc951"}, "peaks": [[57.033901, 76.0], [57.034302, 68.0], [59.013302, 58.0], [71.012199, 155.0], [71.012802, 290.0], [71.013298, 412.0], [71.013901, 357.0], [71.014503, 216.0], [71.014999, 87.0], [72.992104, 68.0], [72.992699, 101.0], [72.993301, 97.0], [72.993896, 60.0], [75.006897, 100.0], [75.0075, 221.0], [75.008102, 352.0], [75.008698, 371.0], [75.0093, 245.0], [75.009903, 123.0], [85.028297, 75.0], [85.028999, 118.0], [85.0298, 116.0], [85.030502, 74.0], [87.0075, 75.0], [87.008202, 121.0], [87.009003, 131.0], [87.009804, 88.0], [101.024498, 65.0], [113.025002, 58.0], [129.017899, 64.0], [129.019302, 85.0], [129.020706, 66.0], [157.101501, 68.0], [157.103394, 60.0], [159.117096, 76.0], [159.119003, 69.0], [175.111603, 79.0], [175.1138, 77.0], [177.032806, 87.0], [177.035004, 319.0], [177.037201, 652.0], [177.039505, 999.0], [177.041702, 976.0], [177.044006, 624.0], [177.046204, 295.0], [177.048401, 87.0], [399.156403, 83.0], [399.164001, 123.0], [399.171509, 113.0], [399.179108, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALSOLINOL (delta mass: 43.9105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:6062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341187", "EXTRACTSCAN": "19648", "SCANS": "19648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi1-0920000000-da9ad63dc5389906fd63"}, "peaks": [[59.014, 23.0], [79.957603, 129.0], [80.965401, 31.0], [105.058701, 150.0], [106.066399, 17.0], [149.048706, 335.0], [149.970093, 392.0], [150.056503, 645.0], [177.964905, 41.0], [178.051193, 10.0], [178.087799, 999.0], [198.497604, 21.0], [206.495193, 13.0], [210.994797, 12.0], [221.954803, 145.0], [221.9814, 147.0], [221.997406, 178.0], [222.024597, 17.0], [222.060699, 22.0], [222.077606, 247.0], [222.113205, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Dicaffeoylquinic acid (delta mass: 258.0772 Da; putative annotation: N/A; putative formula: C10H15N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3146:scan:238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341188", "EXTRACTSCAN": "19649", "SCANS": "19649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0309030000-35d074feba83d7b33c78"}, "peaks": [[135.044998, 40.0], [173.048294, 22.0], [179.034302, 169.0], [180.038101, 12.0], [191.054596, 228.0], [335.074585, 22.0], [353.088104, 999.0], [354.089386, 97.0], [515.119385, 386.0], [516.124084, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 133.0372 Da; putative annotation: N/A; putative formula: C4H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341189", "EXTRACTSCAN": "19650", "SCANS": "19650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-910d54b6c5a71e7937ae"}, "peaks": [[59.0135, 35.0], [59.0247, 11.0], [70.029701, 11.0], [71.013802, 37.0], [72.992897, 17.0], [73.029503, 32.0], [83.013702, 14.0], [86.024399, 18.0], [88.035004, 11.0], [88.040298, 164.0], [89.024399, 85.0], [89.043602, 19.0], [90.027496, 13.0], [90.044502, 23.0], [91.028603, 17.0], [97.029503, 32.0], [101.024399, 143.0], [102.027702, 23.0], [103.028702, 30.0], [113.024399, 30.0], [114.019699, 124.0], [114.027496, 12.0], [115.040001, 17.0], [119.034897, 39.0], [121.039299, 13.0], [130.062103, 143.0], [131.009705, 16.0], [131.066101, 27.0], [132.030197, 999.0], [132.066498, 105.0], [143.034897, 45.0], [145.039703, 10.0], [161.045395, 166.0], [162.048996, 58.0], [163.050095, 78.0], [179.056, 101.0], [180.059799, 28.0], [181.060898, 54.0], [221.066193, 76.0], [222.070297, 35.0], [223.071396, 55.0], [265.083008, 20.0], [343.124786, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 758.4081 Da; putative annotation: N/A; putative formula: C51H54N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "907.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341190", "EXTRACTSCAN": "19651", "SCANS": "19651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-6900000002-7d5675fa782f93c2277d"}, "peaks": [[68.295601, 61.0], [69.897903, 67.0], [71.013, 827.0], [73.028702, 230.0], [74.362701, 86.0], [83.013, 97.0], [85.028801, 267.0], [87.007797, 81.0], [89.023598, 852.0], [92.984703, 63.0], [95.013, 84.0], [99.007896, 95.0], [101.023598, 787.0], [103.0392, 103.0], [111.008003, 112.0], [112.5914, 69.0], [113.023598, 609.0], [114.933197, 195.0], [116.130203, 77.0], [116.927696, 117.0], [117.693901, 70.0], [119.034103, 171.0], [125.023804, 164.0], [129.018799, 134.0], [131.034393, 395.0], [143.034103, 103.0], [149.044998, 307.0], [161.0448, 150.0], [176.495102, 67.0], [186.991104, 79.0], [189.736404, 71.0], [191.055695, 260.0], [217.325302, 73.0], [363.613586, 72.0], [402.043488, 73.0], [467.300812, 182.0], [599.344177, 96.0], [611.340881, 110.0], [629.35437, 323.0], [761.39978, 192.0], [907.45752, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:5563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341191", "EXTRACTSCAN": "19652", "SCANS": "19652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0619000000-709ed7f4321ad4a54ec6"}, "peaks": [[115.68, 22.0], [128.202301, 23.0], [148.744003, 31.0], [148.755096, 36.0], [151.0392, 64.0], [165.054199, 40.0], [165.176895, 26.0], [166.828903, 28.0], [173.523102, 89.0], [173.535004, 258.0], [173.552002, 184.0], [173.564697, 61.0], [173.653198, 30.0], [177.489899, 24.0], [180.040497, 24.0], [183.1017, 48.0], [195.064407, 382.0], [199.5056, 27.0], [207.064407, 107.0], [207.846603, 29.0], [223.060196, 69.0], [225.191299, 27.0], [235.060104, 54.0], [271.059204, 69.0], [327.121399, 154.0], [343.074097, 32.0], [343.116486, 398.0], [344.122589, 42.0], [345.132385, 999.0], [346.135101, 81.0], [361.126801, 63.0], [363.143097, 136.0], [373.126404, 142.0], [374.17099, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 125.0472 Da; putative annotation: N/A; putative formula: C6H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089747:hops_ms2_target_neg:scan:766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341192", "EXTRACTSCAN": "19653", "SCANS": "19653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-4914000000-baaf27723be69b16d804"}, "peaks": [[55.018799, 85.0], [57.0345, 21.0], [59.011799, 12.0], [59.013699, 262.0], [66.034897, 14.0], [71.013702, 71.0], [73.029404, 56.0], [83.013702, 30.0], [84.045403, 21.0], [85.029297, 47.0], [96.045303, 25.0], [98.060799, 121.0], [101.0242, 132.0], [110.060898, 14.0], [113.0242, 22.0], [125.024101, 12.0], [140.071198, 33.0], [142.050705, 999.0], [156.066101, 19.0], [168.066406, 45.0], [182.081696, 16.0], [184.061096, 95.0], [214.071701, 251.0], [304.10321, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 180.0419 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:9747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341193", "EXTRACTSCAN": "19654", "SCANS": "19654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdr-4954000000-fb77553ea71df940699e"}, "peaks": [[55.066502, 80.0], [58.034599, 67.0], [59.0131, 131.0], [59.7976, 70.0], [60.239399, 69.0], [70.222, 81.0], [70.6362, 72.0], [71.013298, 98.0], [74.789101, 74.0], [78.290497, 70.0], [81.266296, 74.0], [83.049797, 143.0], [85.618797, 73.0], [85.803802, 88.0], [89.0242, 189.0], [91.913597, 200.0], [94.051498, 83.0], [95.335701, 80.0], [107.9729, 91.0], [109.029404, 178.0], [117.3004, 92.0], [120.884903, 91.0], [121.029503, 325.0], [134.263, 102.0], [135.045197, 979.0], [148.517593, 102.0], [161.024307, 276.0], [161.061096, 142.0], [167.835297, 86.0], [169.014297, 299.0], [173.238297, 91.0], [177.055695, 152.0], [179.035202, 204.0], [201.890503, 98.0], [203.071304, 999.0], [205.086807, 658.0], [233.082108, 100.0], [261.058105, 94.0], [262.932312, 87.0], [270.662201, 98.0], [325.108398, 605.0], [327.124207, 497.0], [328.126709, 125.0], [355.117798, 180.0], [358.648987, 94.0], [489.154114, 121.0], [526.79187, 121.0], [613.997925, 116.0], [647.705322, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 21.0102 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "131.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_38_T10_NEG:scan:7872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341194", "EXTRACTSCAN": "19655", "SCANS": "19655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9100000000-83cb9305862d016666e2"}, "peaks": [[55.0182, 168.0], [57.033401, 205.0], [57.033798, 242.0], [57.034199, 206.0], [59.012402, 153.0], [59.012798, 276.0], [59.013199, 340.0], [59.013599, 292.0], [59.014099, 166.0], [61.987099, 152.0], [61.987598, 201.0], [61.987999, 182.0], [69.0336, 235.0], [69.034103, 292.0], [69.034599, 269.0], [69.035202, 186.0], [71.012199, 167.0], [71.012802, 328.0], [71.013298, 433.0], [71.013901, 405.0], [71.014503, 263.0], [73.028603, 196.0], [73.029198, 224.0], [73.0298, 175.0], [82.817802, 194.0], [82.818497, 210.0], [82.819199, 167.0], [83.011803, 177.0], [83.012604, 493.0], [83.013298, 822.0], [83.014, 836.0], [83.014702, 529.0], [83.015404, 182.0], [85.029099, 246.0], [85.0298, 271.0], [85.030502, 201.0], [87.043602, 381.0], [87.044403, 718.0], [87.045197, 999.0], [87.045898, 801.0], [87.0467, 449.0], [87.047501, 184.0], [110.027298, 176.0], [110.028397, 253.0], [110.029404, 260.0], [110.030502, 196.0], [131.080994, 258.0], [131.082397, 332.0], [131.083801, 307.0], [131.085297, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-Methyl-L-tyrosine (delta mass: 182.1662 Da; putative annotation: N/A; putative formula: C12H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_15_11:scan:3595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341195", "EXTRACTSCAN": "19656", "SCANS": "19656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-51667990ff7b735484ed"}, "peaks": [[66.623802, 82.0], [86.023598, 12.0], [88.039398, 10.0], [106.041397, 22.0], [107.049301, 320.0], [133.065002, 53.0], [150.091705, 27.0], [177.055206, 33.0], [194.081802, 999.0], [198.185898, 147.0], [224.201904, 100.0], [332.259003, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1009.6138 Da; putative annotation: N/A; putative formula: C71H75N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1188.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_15_11:scan:6115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341196", "EXTRACTSCAN": "19657", "SCANS": "19657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il9-3900010000-9e7a33c460cba33d6e62"}, "peaks": [[83.012398, 43.0], [83.509499, 20.0], [85.028099, 131.0], [87.0075, 375.0], [89.023102, 700.0], [92.926804, 33.0], [95.012497, 119.0], [97.028397, 149.0], [97.8237, 22.0], [101.023201, 808.0], [108.8694, 22.0], [111.007401, 24.0], [113.023399, 999.0], [118.881401, 20.0], [119.033997, 496.0], [119.669296, 23.0], [125.023697, 153.0], [131.033997, 156.0], [143.034103, 389.0], [149.044998, 182.0], [159.028702, 22.0], [161.0448, 220.0], [174.806702, 20.0], [179.055496, 355.0], [180.672501, 19.0], [201.879807, 28.0], [233.066406, 113.0], [236.7892, 27.0], [250.953903, 26.0], [254.249298, 26.0], [255.232803, 130.0], [275.077698, 24.0], [280.264313, 32.0], [308.959198, 23.0], [316.338898, 23.0], [341.106415, 23.0], [516.47998, 31.0], [517.024109, 23.0], [521.349976, 26.0], [534.489929, 771.0], [646.493774, 24.0], [662.445312, 24.0], [696.54303, 300.0], [742.742188, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 223.0339 Da; putative annotation: N/A; putative formula: C7H13NO3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:5651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341197", "EXTRACTSCAN": "19658", "SCANS": "19658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h50-7900000000-50a659e613d8b857d713"}, "peaks": [[44.998402, 64.0], [59.011002, 319.0], [60.016102, 128.0], [61.985199, 363.0], [71.010696, 319.0], [72.011299, 64.0], [73.027397, 255.0], [74.031303, 128.0], [78.963303, 64.0], [81.033501, 55.0], [82.042397, 55.0], [83.011398, 128.0], [84.013199, 55.0], [85.029999, 64.0], [87.0047, 128.0], [89.0205, 999.0], [90.0298, 64.0], [95.0093, 128.0], [97.030899, 255.0], [98.028801, 128.0], [101.022102, 882.0], [102.021797, 191.0], [107.034599, 64.0], [113.022102, 128.0], [114.026802, 191.0], [115.0345, 64.0], [116.037498, 64.0], [119.034401, 319.0], [120.037804, 255.0], [125.020302, 64.0], [143.033997, 191.0], [144.037506, 128.0], [149.045898, 64.0], [161.046402, 319.0], [162.048492, 191.0], [178.876495, 64.0], [179.057007, 566.0], [179.877899, 128.0], [180.060806, 370.0], [180.887695, 128.0], [183.252396, 55.0], [191.016998, 55.0], [198.917007, 55.0], [207.887802, 55.0], [221.060593, 128.0], [222.072998, 55.0], [263.09079, 55.0], [341.094513, 64.0], [342.120514, 191.0], [401.971497, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:29:scan:369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341198", "EXTRACTSCAN": "19659", "SCANS": "19659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-4109000000-1f732bdcc1101958fa8e"}, "peaks": [[71.014099, 50.0], [75.009003, 362.0], [79.140099, 29.0], [87.009499, 60.0], [95.014702, 31.0], [97.030701, 139.0], [98.375397, 32.0], [101.025398, 57.0], [111.119598, 28.0], [114.939697, 26.0], [131.035095, 37.0], [141.019501, 48.0], [161.044403, 28.0], [197.740799, 31.0], [208.184296, 26.0], [266.382111, 32.0], [268.694702, 31.0], [298.255188, 29.0], [312.316711, 30.0], [321.083008, 54.0], [357.104797, 999.0], [361.0784, 40.0], [379.084412, 196.0], [424.100098, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 434.1213 Da; putative annotation: N/A; putative formula: C21H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E7:scan:884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341199", "EXTRACTSCAN": "19660", "SCANS": "19660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9402110000-89b61eaf31b7fba6f32a"}, "peaks": [[53.141201, 188.0], [59.013199, 999.0], [61.662899, 213.0], [71.013496, 462.0], [75.635902, 195.0], [85.029198, 243.0], [89.0243, 547.0], [94.926804, 189.0], [95.013901, 191.0], [101.024101, 522.0], [108.0215, 382.0], [113.024902, 238.0], [197.045502, 454.0], [389.162415, 871.0], [451.125, 619.0], [551.21167, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 44.0043 Da; putative annotation: N/A; putative formula: C5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:1155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341200", "EXTRACTSCAN": "19661", "SCANS": "19661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0077-4970000000-0e11fa6041fe6d3b3860"}, "peaks": [[71.013603, 492.0], [71.278397, 94.0], [71.751297, 163.0], [83.013199, 166.0], [89.023903, 883.0], [89.807701, 109.0], [91.019501, 532.0], [92.053299, 116.0], [101.023003, 195.0], [113.024399, 181.0], [119.0131, 282.0], [119.035202, 492.0], [119.264603, 358.0], [119.415604, 101.0], [121.0298, 174.0], [121.394699, 138.0], [147.011307, 239.0], [149.024704, 804.0], [149.292099, 145.0], [150.367996, 98.0], [164.047607, 134.0], [175.002808, 456.0], [179.052795, 163.0], [179.070694, 246.0], [190.027298, 999.0], [190.318405, 87.0], [191.028107, 94.0], [201.019806, 145.0], [205.050797, 684.0], [205.212906, 98.0], [205.339905, 83.0], [205.602707, 101.0], [206.055298, 152.0], [207.057098, 192.0], [208.041, 261.0], [219.066299, 195.0], [221.083496, 500.0], [223.064804, 116.0], [223.148193, 101.0], [232.038101, 250.0], [232.650604, 145.0], [235.066406, 174.0], [246.785797, 119.0], [247.062805, 507.0], [247.664398, 141.0], [259.500793, 83.0], [265.072693, 203.0], [289.077789, 116.0], [341.021515, 87.0], [341.108612, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 206.0574 Da; putative annotation: N/A; putative formula: C11H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:10881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341201", "EXTRACTSCAN": "19662", "SCANS": "19662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-1391000000-6984ff3a362a7f6a4d71"}, "peaks": [[71.013199, 64.0], [83.049797, 377.0], [89.024101, 66.0], [91.912102, 85.0], [91.914803, 58.0], [101.024399, 62.0], [109.825897, 44.0], [111.291, 43.0], [112.985802, 76.0], [116.928497, 70.0], [119.4636, 43.0], [147.559998, 44.0], [164.048096, 211.0], [169.014496, 53.0], [179.071503, 157.0], [188.048096, 53.0], [189.092194, 498.0], [190.027298, 54.0], [190.095703, 71.0], [205.050598, 250.0], [205.086899, 48.0], [206.058304, 174.0], [207.061798, 65.0], [208.037903, 54.0], [215.514801, 44.0], [220.190704, 46.0], [221.082001, 407.0], [222.085602, 94.0], [223.061295, 846.0], [224.064407, 97.0], [237.077499, 178.0], [247.061203, 58.0], [250.048996, 48.0], [265.071686, 999.0], [265.085388, 73.0], [266.075195, 150.0], [295.082489, 305.0], [295.134308, 104.0], [296.085693, 60.0], [296.13739, 53.0], [325.091888, 338.0], [326.097107, 46.0], [353.792908, 54.0], [366.396088, 47.0], [399.503693, 44.0], [407.760193, 51.0], [421.751007, 45.0], [551.308716, 45.0], [552.571228, 45.0], [553.997803, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 752.4353 Da; putative annotation: N/A; putative formula: C43H65N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "913.481000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341202", "EXTRACTSCAN": "19663", "SCANS": "19663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9710000001-290a24640f4c46df1e9b"}, "peaks": [[71.012901, 944.0], [71.455498, 44.0], [72.992104, 51.0], [73.028397, 49.0], [83.012802, 101.0], [85.028503, 228.0], [89.023499, 999.0], [95.013199, 83.0], [96.979698, 44.0], [97.028297, 68.0], [101.023399, 558.0], [113.023499, 521.0], [119.034203, 116.0], [124.0159, 120.0], [125.023598, 210.0], [131.034103, 123.0], [143.033798, 105.0], [161.030807, 66.0], [161.044907, 433.0], [218.123596, 435.0], [291.960388, 52.0], [303.137085, 70.0], [303.172791, 54.0], [410.104797, 50.0], [412.03891, 46.0], [443.27951, 43.0], [733.417114, 46.0], [913.484985, 334.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 886.4937 Da; putative annotation: N/A; putative formula: C46H70N4O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1065.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341203", "EXTRACTSCAN": "19664", "SCANS": "19664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-5900000050-a4b0c44316143e89ea62"}, "peaks": [[74.143799, 20.0], [83.012703, 32.0], [85.028603, 149.0], [87.007797, 24.0], [89.023399, 533.0], [95.012901, 86.0], [95.276604, 45.0], [97.028397, 36.0], [99.007797, 29.0], [101.023399, 353.0], [102.1726, 19.0], [113.023499, 479.0], [119.034103, 146.0], [125.023201, 49.0], [126.905197, 20.0], [131.033798, 75.0], [142.026199, 60.0], [143.033798, 104.0], [149.044403, 48.0], [161.044601, 327.0], [161.996094, 25.0], [179.054794, 81.0], [221.552597, 52.0], [303.158203, 24.0], [497.365112, 59.0], [524.712524, 25.0], [563.39679, 29.0], [695.440674, 175.0], [707.432617, 30.0], [725.449524, 51.0], [857.491394, 999.0], [903.299377, 27.0], [1019.55188, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 158.0213 Da; putative annotation: N/A; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool5_20230523061637:scan:1342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341204", "EXTRACTSCAN": "19665", "SCANS": "19665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0190000000-0f3b97815cb758477130"}, "peaks": [[59.012699, 36.0], [74.578102, 26.0], [85.028397, 59.0], [89.540398, 28.0], [91.3255, 23.0], [95.013298, 31.0], [109.630699, 23.0], [142.631897, 25.0], [174.031799, 83.0], [175.039902, 61.0], [191.033707, 39.0], [202.026306, 55.0], [203.034698, 636.0], [219.029205, 84.0], [224.995193, 63.0], [227.033493, 27.0], [245.045593, 999.0], [245.074295, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 208.0612 Da; putative annotation: N/A; putative formula: C6H13N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:2008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341205", "EXTRACTSCAN": "19666", "SCANS": "19666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0009000000-910ed57b35c3c22a4c2e"}, "peaks": [[95.480202, 11.0], [313.171692, 19.0], [313.218811, 564.0], [315.19751, 10.0], [339.197998, 22.0], [357.208405, 999.0], [477.2547, 24.0], [521.236816, 21.0], [565.231323, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 358.3235 Da; putative annotation: N/A; putative formula: C25H42O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C5:scan:1108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341206", "EXTRACTSCAN": "19667", "SCANS": "19667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9104060000-397d65944535714b546b"}, "peaks": [[59.013802, 312.0], [59.0163, 48.0], [61.264702, 54.0], [70.456802, 43.0], [71.013901, 257.0], [71.107201, 43.0], [71.984802, 41.0], [72.993301, 80.0], [75.009201, 151.0], [85.030197, 163.0], [87.009399, 137.0], [95.0149, 71.0], [99.010002, 72.0], [113.025703, 66.0], [115.470901, 43.0], [122.038498, 56.0], [153.486893, 45.0], [193.989304, 50.0], [194.930893, 62.0], [201.873901, 46.0], [235.629898, 49.0], [333.316101, 65.0], [375.327393, 648.0], [405.069611, 46.0], [408.538208, 45.0], [543.309204, 46.0], [551.359375, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 526.3281 Da; putative annotation: N/A; putative formula: C29H38N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341207", "EXTRACTSCAN": "19668", "SCANS": "19668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9423020000-8b24943cbb01d4e9d558"}, "peaks": [[53.9016, 170.0], [57.033501, 462.0], [59.012798, 999.0], [68.994698, 295.0], [69.033699, 181.0], [71.012604, 249.0], [71.049103, 210.0], [72.992104, 630.0], [73.028503, 230.0], [74.023499, 234.0], [75.0075, 458.0], [76.779404, 159.0], [85.028297, 195.0], [87.007698, 354.0], [87.0438, 237.0], [95.049004, 232.0], [99.007301, 462.0], [99.043297, 239.0], [101.023201, 173.0], [111.080597, 229.0], [112.984398, 665.0], [113.023399, 225.0], [125.096001, 205.0], [139.075302, 234.0], [149.876495, 160.0], [151.075195, 245.0], [158.044403, 210.0], [158.298096, 169.0], [163.040497, 195.0], [171.117203, 201.0], [182.044403, 257.0], [213.001495, 185.0], [265.14801, 213.0], [275.165985, 244.0], [275.199493, 181.0], [289.144012, 340.0], [291.161713, 240.0], [299.1633, 233.0], [303.272095, 244.0], [303.305389, 268.0], [307.192902, 186.0], [331.190308, 239.0], [335.223114, 495.0], [351.21759, 766.0], [507.309601, 374.0], [525.324524, 897.0], [526.325317, 311.0], [667.352783, 238.0], [667.47467, 329.0], [703.43927, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 23.9998 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:1469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341208", "EXTRACTSCAN": "19669", "SCANS": "19669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-7900000000-c0b1ef04aed1988a48f4"}, "peaks": [[36.9631, 83.0], [41.001701, 248.0], [59.0093, 999.0], [61.985699, 71.0], [66.003403, 83.0], [72.0467, 71.0], [75.7005, 71.0], [77.010803, 71.0], [79.956497, 83.0], [80.957397, 71.0], [85.000099, 71.0], [85.994202, 71.0], [87.040001, 71.0], [89.009903, 83.0], [90.012497, 83.0], [93.006401, 71.0], [98.038803, 83.0], [99.9179, 83.0], [102.027802, 166.0], [108.039101, 248.0], [110.0541, 71.0], [115.032097, 71.0], [116.045799, 680.0], [117.018204, 71.0], [117.9627, 71.0], [120.991997, 71.0], [126.3731, 71.0], [129.054001, 83.0], [139.021606, 71.0], [142.065506, 166.0], [143.067398, 71.0], [143.626007, 71.0], [144.042297, 331.0], [144.352798, 71.0], [146.017502, 83.0], [155.979095, 71.0], [167.997192, 71.0], [170.014297, 71.0], [173.060593, 71.0], [188.013199, 83.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 478.1652 Da; putative annotation: N/A; putative formula: C18H31N4O7PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341209", "EXTRACTSCAN": "19670", "SCANS": "19670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4910000000-ef71241e3d99c0db26f3"}, "peaks": [[50.902802, 21.0], [54.525002, 19.0], [57.033199, 33.0], [57.389301, 23.0], [59.012299, 105.0], [66.155197, 27.0], [71.012199, 104.0], [73.028, 26.0], [81.658997, 23.0], [83.048798, 37.0], [85.027397, 23.0], [88.423798, 23.0], [89.022797, 283.0], [99.007301, 48.0], [101.022697, 53.0], [113.022903, 25.0], [121.028, 56.0], [125.023003, 82.0], [149.045303, 38.0], [153.054306, 187.0], [182.021194, 194.0], [191.055405, 34.0], [197.044693, 999.0], [197.081207, 87.0], [233.067093, 79.0], [238.802002, 27.0], [293.087311, 188.0], [308.020813, 25.0], [310.94281, 25.0], [424.074188, 27.0], [460.912292, 25.0], [637.038086, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE10 (delta mass: 338.1217 Da; putative annotation: N/A; putative formula: C16H23N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341210", "EXTRACTSCAN": "19671", "SCANS": "19671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-1292000000-f0f8b1567caaf294b2f4"}, "peaks": [[59.0159, 266.0], [89.026497, 143.0], [113.021202, 31.0], [119.0317, 54.0], [159.032806, 25.0], [161.046097, 293.0], [179.054993, 171.0], [222.047501, 29.0], [233.099792, 45.0], [251.114105, 999.0], [252.1185, 95.0], [293.122498, 893.0], [341.087189, 36.0], [341.104004, 534.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 210.0992 Da; putative annotation: N/A; putative formula: C12H19O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:11693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341211", "EXTRACTSCAN": "19672", "SCANS": "19672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2819000000-6f97f2cd9abbec7dcf4a"}, "peaks": [[94.0298, 303.0], [99.927696, 312.0], [103.054298, 317.0], [147.044098, 95.0], [162.837494, 398.0], [164.071396, 999.0], [209.084702, 226.0], [328.221802, 989.0], [330.132111, 567.0], [374.186493, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 162.0314 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341212", "EXTRACTSCAN": "19673", "SCANS": "19673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gs-3900000000-2f18c7eccc9c2b416a9c"}, "peaks": [[57.122101, 58.0], [59.012501, 385.0], [59.221001, 57.0], [61.987099, 311.0], [61.989899, 68.0], [62.453098, 58.0], [71.012299, 290.0], [72.991501, 113.0], [75.028099, 64.0], [85.027802, 91.0], [86.204498, 71.0], [87.007004, 100.0], [87.043701, 88.0], [88.433098, 61.0], [89.022903, 379.0], [91.797096, 154.0], [101.023003, 303.0], [102.320396, 69.0], [109.028099, 388.0], [113.022903, 252.0], [119.0336, 73.0], [121.028, 187.0], [121.556, 76.0], [123.0438, 713.0], [135.0439, 422.0], [137.059204, 102.0], [139.038803, 202.0], [149.023193, 999.0], [151.039093, 185.0], [161.0233, 248.0], [161.0448, 85.0], [162.026306, 78.0], [163.039597, 103.0], [165.018906, 189.0], [167.033798, 249.0], [175.039993, 67.0], [179.033905, 264.0], [180.078003, 88.0], [181.012299, 76.0], [181.049896, 690.0], [181.085495, 223.0], [181.455994, 64.0], [193.070602, 79.0], [197.044601, 173.0], [223.060394, 102.0], [408.261993, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 82.0053 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run643:scan:1575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341213", "EXTRACTSCAN": "19674", "SCANS": "19674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9240000000-655cb9698c4539daca7b"}, "peaks": [[58.045399, 56.0], [59.0131, 440.0], [65.655899, 54.0], [69.033997, 83.0], [71.013298, 999.0], [72.992302, 100.0], [73.028999, 196.0], [73.032501, 68.0], [73.456497, 60.0], [79.957199, 206.0], [85.029198, 195.0], [87.008598, 83.0], [89.024101, 739.0], [96.9599, 884.0], [97.029099, 111.0], [99.008797, 231.0], [101.0243, 314.0], [106.3274, 70.0], [115.040199, 88.0], [119.450401, 66.0], [125.0242, 460.0], [131.035004, 90.0], [149.045502, 87.0], [183.520996, 80.0], [191.057098, 93.0], [220.146805, 368.0], [221.154404, 540.0], [233.066193, 155.0], [236.105698, 337.0], [242.751099, 72.0], [293.086395, 79.0], [293.178802, 802.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 426.3493 Da; putative annotation: N/A; putative formula: C29H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.405000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096865_n:scan:2433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341214", "EXTRACTSCAN": "19675", "SCANS": "19675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9610001000-8d42ec647a248c6bd6ac"}, "peaks": [[59.012402, 999.0], [61.073101, 282.0], [71.012497, 773.0], [75.007401, 604.0], [78.619102, 309.0], [85.027901, 502.0], [85.445297, 343.0], [89.023201, 872.0], [94.9879, 507.0], [96.958397, 652.0], [112.9842, 663.0], [113.023598, 613.0], [118.157799, 384.0], [141.242294, 351.0], [148.053299, 357.0], [168.524506, 410.0], [170.242798, 406.0], [172.372498, 382.0], [175.078293, 367.0], [185.619293, 357.0], [252.971695, 387.0], [295.5961, 392.0], [388.977386, 448.0], [425.344788, 502.0], [605.413025, 799.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 210.1249 Da; putative annotation: Traumatic Acid - 40.0 eV; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341215", "EXTRACTSCAN": "19676", "SCANS": "19676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00o0-2910000000-ffef921ed31b4c8e76b3"}, "peaks": [[57.0331, 34.0], [59.012402, 68.0], [59.834301, 10.0], [61.058201, 12.0], [65.427696, 11.0], [65.4842, 12.0], [71.012497, 32.0], [72.991699, 184.0], [75.007301, 195.0], [76.43, 14.0], [83.848602, 12.0], [85.027901, 53.0], [89.022797, 18.0], [91.797302, 27.0], [91.8032, 28.0], [95.1717, 14.0], [99.007202, 29.0], [101.022797, 13.0], [109.028503, 24.0], [111.079903, 19.0], [117.033401, 16.0], [123.043701, 38.0], [129.018005, 83.0], [135.043701, 107.0], [137.023499, 20.0], [145.155106, 15.0], [146.135498, 13.0], [147.009506, 15.0], [147.028595, 163.0], [148.015503, 83.0], [149.023605, 17.0], [151.038803, 43.0], [165.039307, 363.0], [165.127304, 276.0], [178.025604, 20.0], [179.033798, 104.0], [180.038193, 14.0], [180.271805, 14.0], [183.121201, 30.0], [183.137894, 999.0], [197.044693, 198.0], [209.117905, 29.0], [227.128204, 267.0], [229.661804, 17.0], [244.0298, 12.0], [255.064194, 19.0], [329.067993, 18.0], [362.758698, 17.0], [375.114197, 24.0], [375.164886, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 330.0371 Da; putative annotation: INOSINE 5'-MONOPHOSPHATE; putative formula: C10H11N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2H:scan:4078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341216", "EXTRACTSCAN": "19677", "SCANS": "19677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-8619050000-2a62f94bfb3d4045c4ac"}, "peaks": [[52.362301, 24.0], [54.497501, 27.0], [67.264603, 29.0], [73.174004, 26.0], [74.9786, 24.0], [78.768402, 36.0], [78.958702, 568.0], [96.969299, 306.0], [116.971603, 90.0], [135.030502, 115.0], [141.016006, 34.0], [141.398193, 24.0], [150.979904, 56.0], [158.925095, 172.0], [166.078094, 27.0], [173.455399, 59.0], [173.464294, 104.0], [192.990402, 39.0], [211.000504, 74.0], [230.945999, 37.0], [272.956787, 66.0], [280.954987, 25.0], [290.966614, 30.0], [341.0448, 25.0], [341.168304, 29.0], [347.03949, 999.0], [408.996094, 46.0], [559.047913, 651.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 130.027 Da; putative annotation: ALPHA-HYDROXYGLUTARIC ACID; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_F4:scan:61", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341217", "EXTRACTSCAN": "19678", "SCANS": "19678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-be5184cbb6e0e5e4cc8c"}, "peaks": [[50.3969, 33.0], [56.3204, 36.0], [59.013199, 83.0], [71.013298, 180.0], [72.992699, 92.0], [75.008301, 43.0], [85.029099, 188.0], [87.0084, 39.0], [89.0243, 137.0], [91.552498, 39.0], [91.638199, 43.0], [101.024399, 140.0], [113.024696, 95.0], [128.0354, 999.0], [128.959793, 51.0], [129.019608, 419.0], [129.039093, 397.0], [131.034607, 49.0], [143.035095, 50.0], [160.741699, 46.0], [161.046204, 49.0], [164.649094, 43.0], [168.766098, 42.0], [197.476807, 42.0], [336.769592, 52.0], [471.135193, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 880.4831 Da; putative annotation: Bacoside X; putative formula: C46H72O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1059.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341218", "EXTRACTSCAN": "19679", "SCANS": "19679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-5900120230-d54e826b78dd11781bec"}, "peaks": [[80.173798, 19.0], [83.012802, 48.0], [85.028503, 279.0], [87.007599, 53.0], [89.023399, 644.0], [95.012901, 147.0], [96.9589, 38.0], [97.028397, 58.0], [99.720299, 34.0], [101.023399, 411.0], [113.023399, 999.0], [113.032402, 37.0], [113.745796, 20.0], [117.726501, 22.0], [119.034203, 115.0], [124.0159, 24.0], [125.023399, 104.0], [131.033798, 86.0], [142.026093, 145.0], [143.034103, 222.0], [143.1996, 22.0], [149.044495, 49.0], [161.0448, 272.0], [179.055695, 166.0], [209.084503, 55.0], [217.072006, 28.0], [300.498505, 19.0], [303.130798, 47.0], [303.173889, 38.0], [423.273804, 19.0], [423.326508, 106.0], [441.338409, 358.0], [469.329407, 34.0], [537.358582, 61.0], [555.376526, 24.0], [567.370422, 154.0], [585.380981, 383.0], [603.388306, 56.0], [691.442322, 28.0], [717.4245, 229.0], [735.431213, 200.0], [747.430786, 197.0], [749.367981, 21.0], [765.449829, 26.0], [853.49939, 41.0], [897.280212, 28.0], [897.487, 877.0], [897.692505, 28.0], [909.493225, 31.0], [1059.536865, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 248.1429 Da; putative annotation: Cyperanic acid; putative formula: C15H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341219", "EXTRACTSCAN": "19680", "SCANS": "19680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-8090000000-5919045c5e10871a7ef6"}, "peaks": [[59.018299, 673.0], [69.035599, 233.0], [71.0159, 236.0], [89.024002, 727.0], [95.020599, 205.0], [96.960503, 345.0], [101.030403, 70.0], [134.043106, 162.0], [203.149094, 999.0], [247.130905, 661.0], [247.147507, 441.0], [265.147888, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 238.1207 Da; putative annotation: 5-((1E,3E)-Hepta-1,3-dien-1-yl)-1,2,3-trihydroxycyclopentanecarboxylic acid; putative formula: C13H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:6473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341220", "EXTRACTSCAN": "19681", "SCANS": "19681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-7594800000-85ac56fa2ddad10b34dd"}, "peaks": [[57.0336, 167.0], [58.1236, 19.0], [58.4319, 22.0], [59.012901, 163.0], [60.005001, 20.0], [61.987202, 62.0], [62.7729, 22.0], [64.426804, 20.0], [71.012901, 130.0], [74.023399, 30.0], [79.686096, 21.0], [89.023399, 214.0], [101.023598, 130.0], [113.023201, 70.0], [119.033997, 111.0], [128.034302, 32.0], [135.080505, 27.0], [151.039398, 43.0], [164.931702, 23.0], [175.112, 61.0], [179.055405, 35.0], [193.122192, 103.0], [198.209702, 26.0], [219.101501, 39.0], [221.046204, 108.0], [237.085907, 49.0], [237.1129, 825.0], [301.119202, 29.0], [302.122009, 50.0], [337.179291, 41.0], [352.217712, 27.0], [385.177307, 22.0], [385.253296, 22.0], [399.16571, 317.0], [417.175415, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 262.0398 Da; putative annotation: N/A; putative formula: C13H11O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341221", "EXTRACTSCAN": "19682", "SCANS": "19682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3390000000-7474644455f924f74239"}, "peaks": [[57.034199, 10.0], [59.013802, 52.0], [71.013702, 46.0], [72.992996, 17.0], [75.008698, 30.0], [78.958801, 11.0], [85.029404, 102.0], [87.008598, 18.0], [89.024101, 21.0], [95.013702, 38.0], [99.008797, 47.0], [103.003601, 29.0], [113.024399, 267.0], [115.003197, 18.0], [117.019096, 33.0], [129.019608, 15.0], [152.996094, 33.0], [168.533493, 11.0], [175.024506, 27.0], [245.001007, 26.0], [246.009705, 23.0], [261.003296, 21.0], [261.009308, 15.0], [261.032288, 999.0], [369.225403, 14.0], [401.218994, 17.0], [437.062714, 14.0], [437.237091, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 73.0396 Da; putative annotation: N/A; putative formula: H3N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_pool_3:scan:2798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341222", "EXTRACTSCAN": "19683", "SCANS": "19683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07xr-0940000000-7e081c51d65ba7175855"}, "peaks": [[74.023598, 32.0], [80.964104, 140.0], [84.044403, 85.0], [85.028397, 30.0], [100.039299, 28.0], [101.059799, 13.0], [111.019096, 48.0], [112.984596, 21.0], [124.026802, 29.0], [128.034302, 38.0], [128.070602, 728.0], [129.054596, 69.0], [129.074005, 31.0], [142.122299, 60.0], [152.021698, 572.0], [152.035797, 18.0], [152.107193, 40.0], [153.025299, 93.0], [154.991394, 44.0], [156.0168, 22.0], [167.001801, 12.0], [167.045303, 999.0], [167.079895, 14.0], [168.048904, 191.0], [169.050293, 14.0], [170.117599, 134.0], [171.120193, 18.0], [174.997894, 52.0], [177.029907, 14.0], [177.054504, 40.0], [179.033905, 211.0], [181.024002, 34.0], [188.012695, 15.0], [192.988602, 15.0], [194.032394, 25.0], [194.093002, 41.0], [195.004501, 12.0], [195.035995, 12.0], [196.096603, 57.0], [209.056503, 46.0], [214.107605, 919.0], [214.158005, 12.0], [215.110901, 62.0], [218.028793, 20.0], [238.992798, 13.0], [240.087601, 43.0], [242.054398, 25.0], [257.077606, 453.0], [258.076385, 73.0], [258.097809, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Dicaffeoylquinic acid (delta mass: 774.7023 Da; putative annotation: N/A; putative formula: C50H95O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1289.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_RG2_01_3005:scan:215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341223", "EXTRACTSCAN": "19684", "SCANS": "19684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0903020000-2cf681311632f3792b3a"}, "peaks": [[135.043793, 24.0], [161.023102, 47.0], [173.045197, 26.0], [177.090302, 16.0], [179.033798, 73.0], [191.055206, 999.0], [192.058197, 37.0], [199.940399, 10.0], [203.031097, 20.0], [216.977997, 16.0], [241.000702, 37.0], [255.063507, 11.0], [306.200409, 11.0], [315.900604, 12.0], [335.081207, 15.0], [353.087402, 351.0], [354.089905, 45.0], [366.056793, 10.0], [367.138397, 12.0], [375.070099, 32.0], [490.143707, 10.0], [515.119324, 237.0], [516.125977, 37.0], [519.236084, 11.0], [595.135315, 17.0], [717.161499, 13.0], [929.162109, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 450.1364 Da; putative annotation: N/A; putative formula: C16H30N6OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341224", "EXTRACTSCAN": "19685", "SCANS": "19685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5981300000-d81c62185b064a0554ac"}, "peaks": [[60.790298, 114.0], [67.247498, 111.0], [71.012703, 602.0], [89.0233, 230.0], [101.023598, 150.0], [113.0233, 607.0], [123.055, 107.0], [128.033905, 315.0], [131.033905, 423.0], [133.121597, 101.0], [221.336502, 168.0], [245.066193, 356.0], [263.077393, 999.0], [335.100586, 127.0], [395.118286, 175.0], [409.813599, 119.0], [454.512085, 123.0], [467.136993, 150.0], [488.786102, 124.0], [494.416107, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 226.0956 Da; putative annotation: N/A; putative formula: C10H14N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341225", "EXTRACTSCAN": "19686", "SCANS": "19686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8943000000-811fca4afa1e44212406"}, "peaks": [[59.012798, 854.0], [61.987301, 920.0], [71.012703, 548.0], [87.007797, 159.0], [89.023598, 871.0], [101.023399, 252.0], [113.0233, 161.0], [114.054901, 999.0], [115.058403, 160.0], [122.500198, 153.0], [130.086197, 476.0], [131.033997, 227.0], [141.900406, 125.0], [154.384399, 141.0], [172.734695, 160.0], [173.935806, 140.0], [177.065903, 256.0], [184.5448, 147.0], [213.124207, 964.0], [221.858398, 284.0], [260.106506, 145.0], [277.157898, 175.0], [285.146301, 299.0], [312.157196, 408.0], [331.150909, 716.0], [375.124115, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 191.0381 Da; putative annotation: N/A; putative formula: C6H5N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341226", "EXTRACTSCAN": "19687", "SCANS": "19687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07bn-4922000000-e79951d72f2465e0b241"}, "peaks": [[59.0131, 348.0], [64.969498, 32.0], [69.034103, 24.0], [71.013199, 122.0], [72.9925, 161.0], [73.0289, 34.0], [75.008202, 130.0], [79.956902, 113.0], [80.964699, 27.0], [85.029099, 421.0], [85.6968, 24.0], [87.008301, 41.0], [89.024101, 33.0], [93.034302, 55.0], [95.013603, 120.0], [96.9599, 32.0], [99.008499, 48.0], [101.024399, 40.0], [102.325203, 22.0], [103.003502, 55.0], [113.024498, 724.0], [114.028, 28.0], [116.857399, 24.0], [124.007202, 46.0], [124.289299, 25.0], [129.019196, 50.0], [131.035202, 37.0], [131.822296, 27.0], [137.024704, 279.0], [141.001801, 515.0], [157.015198, 42.0], [163.113007, 100.0], [175.024796, 94.0], [193.035507, 248.0], [194.039902, 29.0], [196.698395, 26.0], [198.059494, 999.0], [198.179199, 27.0], [199.063507, 37.0], [201.022797, 111.0], [207.102402, 171.0], [208.106598, 43.0], [216.9897, 153.0], [233.5746, 46.0], [234.071503, 211.0], [234.573593, 41.0], [236.996902, 39.0], [316.085907, 798.0], [383.173492, 52.0], [384.151001, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 148.0893 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_070:scan:2755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341227", "EXTRACTSCAN": "19688", "SCANS": "19688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-8900000000-8553674300db27dac042"}, "peaks": [[57.033401, 690.0], [59.012699, 999.0], [69.033798, 184.0], [71.012497, 213.0], [71.049202, 208.0], [72.991798, 671.0], [73.028099, 571.0], [80.963799, 340.0], [83.048698, 263.0], [85.027901, 431.0], [87.007301, 838.0], [87.043701, 327.0], [95.048599, 248.0], [96.958504, 191.0], [97.028099, 257.0], [97.064201, 312.0], [99.007004, 218.0], [99.043297, 334.0], [101.022903, 226.0], [109.064003, 286.0], [111.043297, 334.0], [113.022697, 344.0], [113.058899, 303.0], [115.0383, 295.0], [121.063797, 257.0], [123.043098, 194.0], [123.079498, 273.0], [125.023399, 178.0], [125.059097, 389.0], [126.903099, 380.0], [127.038498, 276.0], [127.075302, 195.0], [135.079605, 242.0], [137.059097, 219.0], [137.094604, 225.0], [139.075302, 302.0], [141.054703, 202.0], [149.095398, 294.0], [151.0746, 223.0], [151.112503, 179.0], [153.089706, 238.0], [163.110397, 194.0], [165.090195, 306.0], [175.109695, 215.0], [177.126907, 362.0], [191.106094, 201.0], [191.142303, 354.0], [193.121704, 181.0], [203.105499, 211.0], [235.129898, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 270.0456 Da; putative annotation: N/A; putative formula: C6H6N8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:5293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341228", "EXTRACTSCAN": "19689", "SCANS": "19689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9100000000-2472d09338beb1ea56f4"}, "peaks": [[58.005299, 67.0], [58.005501, 95.0], [58.005798, 82.0], [59.012901, 83.0], [59.0131, 166.0], [59.013302, 253.0], [59.013599, 248.0], [59.013802, 158.0], [59.014, 73.0], [71.012901, 175.0], [71.013199, 382.0], [71.013397, 607.0], [71.013702, 639.0], [71.014, 425.0], [71.014297, 215.0], [71.014603, 61.0], [72.9925, 114.0], [72.992798, 164.0], [72.993103, 143.0], [72.993401, 87.0], [80.964203, 217.0], [80.9645, 532.0], [80.964897, 874.0], [80.965202, 999.0], [80.9655, 701.0], [80.965897, 378.0], [80.966202, 116.0], [85.028801, 74.0], [85.029198, 125.0], [85.029602, 145.0], [85.0299, 102.0], [89.023399, 103.0], [89.023804, 228.0], [89.0242, 361.0], [89.024597, 376.0], [89.025002, 248.0], [89.025398, 124.0], [101.0233, 63.0], [101.023804, 118.0], [101.0243, 169.0], [101.024696, 148.0], [101.0252, 90.0], [113.023804, 67.0], [113.024399, 88.0], [113.024902, 69.0], [119.034698, 70.0], [149.045105, 93.0], [149.045898, 95.0], [149.046799, 62.0], [169.050903, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Ala (delta mass: 71.0373 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_C_FrNEG:scan:5209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341229", "EXTRACTSCAN": "19690", "SCANS": "19690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9100000000-bf763afdf38e39f4f392"}, "peaks": [[61.987598, 33.0], [61.9879, 50.0], [61.988098, 50.0], [61.9883, 31.0], [70.029198, 38.0], [70.029503, 54.0], [70.0298, 46.0], [70.030098, 27.0], [74.0242, 44.0], [74.024498, 65.0], [74.024803, 59.0], [74.025101, 36.0], [87.055298, 45.0], [87.055702, 129.0], [87.056099, 219.0], [87.056396, 272.0], [87.056801, 202.0], [87.057198, 114.0], [87.057602, 34.0], [88.038803, 33.0], [88.0392, 117.0], [88.039597, 382.0], [88.040001, 705.0], [88.040398, 999.0], [88.040703, 867.0], [88.0411, 527.0], [88.041496, 212.0], [88.041901, 53.0], [98.061203, 26.0], [99.008698, 27.0], [115.086304, 42.0], [115.086899, 82.0], [115.087502, 123.0], [115.088097, 117.0], [115.088699, 73.0], [115.089302, 33.0], [141.065598, 29.0], [141.066406, 47.0], [141.0672, 52.0], [141.067993, 35.0], [186.122803, 33.0], [186.123993, 58.0], [186.125198, 74.0], [186.126404, 55.0], [186.127594, 31.0], [230.111694, 40.0], [230.113297, 69.0], [230.115005, 87.0], [230.116592, 66.0], [230.118301, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 72.0206 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-1-E218_IR002__147:scan:4242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341230", "EXTRACTSCAN": "19691", "SCANS": "19691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7390000000-862b3092a6c5be34d70e"}, "peaks": [[50.0233, 72.0], [51.349998, 61.0], [59.0121, 353.0], [69.360901, 61.0], [71.012199, 323.0], [85.027397, 80.0], [89.022903, 108.0], [101.022697, 94.0], [113.022003, 74.0], [118.967499, 114.0], [121.049004, 96.0], [134.583603, 80.0], [214.097702, 73.0], [218.251602, 77.0], [283.102814, 163.0], [283.264099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 458.2872 Da; putative annotation: N/A; putative formula: C29H38N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341231", "EXTRACTSCAN": "19692", "SCANS": "19692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-6910200000-25ce52c25dbe5b3e6ae4"}, "peaks": [[50.137199, 25.0], [55.018002, 18.0], [57.0336, 39.0], [58.0051, 15.0], [59.012901, 516.0], [69.033798, 45.0], [71.013, 197.0], [72.992401, 36.0], [73.028702, 278.0], [81.033897, 23.0], [83.013199, 13.0], [83.0495, 19.0], [85.0289, 193.0], [86.000298, 105.0], [87.008202, 249.0], [87.044601, 94.0], [89.023903, 80.0], [97.029099, 11.0], [99.008301, 17.0], [99.044701, 30.0], [101.024101, 103.0], [103.039703, 100.0], [109.029198, 20.0], [113.024399, 20.0], [115.039902, 218.0], [119.034599, 40.0], [127.039902, 79.0], [131.034698, 237.0], [141.083496, 18.0], [141.091904, 999.0], [143.034698, 296.0], [145.0504, 139.0], [159.102493, 15.0], [163.061005, 361.0], [169.123199, 260.0], [187.134003, 50.0], [205.071503, 456.0], [247.082199, 92.0], [291.108185, 20.0], [311.2229, 29.0], [451.218109, 558.0], [479.249298, 120.0], [621.348389, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 260.2135 Da; putative annotation: N/A; putative formula: C18H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:13338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341232", "EXTRACTSCAN": "19693", "SCANS": "19693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7590000000-ff360b56d46880601772"}, "peaks": [[54.106701, 55.0], [56.955799, 53.0], [64.618797, 59.0], [70.3498, 50.0], [71.013802, 68.0], [73.711502, 73.0], [75.008202, 268.0], [78.547401, 67.0], [78.958298, 60.0], [80.968399, 56.0], [85.029099, 121.0], [87.0214, 67.0], [90.002403, 61.0], [96.532501, 59.0], [98.578003, 62.0], [99.008499, 108.0], [112.985603, 151.0], [129.019302, 121.0], [132.596893, 70.0], [137.176498, 63.0], [137.873199, 67.0], [147.0298, 325.0], [148.075897, 66.0], [152.093002, 65.0], [211.149307, 73.0], [218.673294, 67.0], [231.320404, 66.0], [248.427994, 67.0], [277.216888, 999.0], [278.220886, 256.0], [326.275787, 68.0], [375.025604, 79.0], [405.070709, 82.0], [415.048004, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 108.0935 Da; putative annotation: N/A; putative formula: C8H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341233", "EXTRACTSCAN": "19694", "SCANS": "19694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-8930000000-2273d5381cfc137ff6bb"}, "peaks": [[55.017399, 33.0], [57.033199, 103.0], [57.374199, 11.0], [59.009399, 29.0], [59.012501, 961.0], [60.894199, 14.0], [63.452702, 12.0], [69.033096, 32.0], [71.012398, 31.0], [71.048698, 222.0], [73.757004, 12.0], [81.596001, 12.0], [83.048897, 25.0], [83.433403, 11.0], [85.487297, 14.0], [90.430901, 15.0], [95.048599, 23.0], [97.028099, 38.0], [97.064499, 118.0], [99.007401, 82.0], [101.7845, 14.0], [103.274399, 12.0], [109.064201, 35.0], [113.196602, 14.0], [119.760803, 13.0], [123.080498, 83.0], [125.095901, 999.0], [125.105499, 27.0], [135.044098, 18.0], [135.080505, 14.0], [142.025803, 21.0], [151.111206, 14.0], [153.090897, 58.0], [153.127502, 29.0], [163.111603, 232.0], [169.086502, 17.0], [179.106903, 40.0], [181.122192, 346.0], [188.995193, 13.0], [207.101898, 276.0], [211.831604, 15.0], [213.055603, 19.0], [214.025696, 14.0], [216.989304, 78.0], [225.112305, 165.0], [257.044891, 52.0], [257.116089, 14.0], [257.139191, 42.0], [257.175903, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 232.0742 Da; putative annotation: N/A; putative formula: C6H12N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341234", "EXTRACTSCAN": "19695", "SCANS": "19695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-9720100000-a588afcbda3fda43316b"}, "peaks": [[57.033699, 246.0], [59.012901, 681.0], [69.0336, 178.0], [71.012802, 459.0], [72.992104, 696.0], [73.028397, 754.0], [75.007797, 545.0], [81.033699, 161.0], [83.013199, 150.0], [83.0494, 160.0], [85.028603, 395.0], [87.007797, 595.0], [87.044098, 221.0], [89.023399, 182.0], [95.049202, 213.0], [97.028503, 223.0], [99.007698, 216.0], [99.044502, 295.0], [101.023499, 400.0], [109.028503, 214.0], [109.064796, 230.0], [111.044403, 316.0], [113.023598, 312.0], [113.0597, 201.0], [115.0392, 204.0], [121.0653, 167.0], [123.044601, 320.0], [125.059998, 299.0], [127.039703, 203.0], [131.034607, 152.0], [135.081207, 188.0], [137.060104, 310.0], [139.039093, 190.0], [139.075897, 182.0], [149.060104, 191.0], [151.076096, 184.0], [153.054398, 229.0], [163.075897, 261.0], [165.055206, 160.0], [165.091797, 173.0], [177.0914, 178.0], [193.085693, 161.0], [203.1073, 166.0], [219.102295, 215.0], [219.198593, 623.0], [231.065903, 252.0], [247.099106, 157.0], [261.115204, 175.0], [303.15509, 181.0], [443.145691, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 79.0157 Da; putative annotation: N/A; putative formula: C3HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep2:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341235", "EXTRACTSCAN": "19696", "SCANS": "19696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2490000000-a21b415d8f8a960487e0"}, "peaks": [[59.013802, 191.0], [71.013802, 99.0], [73.029503, 30.0], [83.013702, 14.0], [85.029503, 24.0], [87.008797, 33.0], [89.024399, 310.0], [99.008698, 14.0], [101.024399, 265.0], [113.024399, 108.0], [116.928703, 22.0], [119.035004, 109.0], [122.906898, 56.0], [131.035095, 14.0], [143.035004, 36.0], [143.071396, 14.0], [149.045593, 15.0], [151.026306, 15.0], [161.045502, 145.0], [170.883804, 14.0], [172.885895, 14.0], [179.056107, 63.0], [186.929504, 50.0], [186.968506, 48.0], [187.941895, 26.0], [190.858704, 30.0], [191.856598, 51.0], [192.929001, 49.0], [201.070908, 114.0], [202.074493, 18.0], [202.078796, 436.0], [203.082001, 45.0], [203.087204, 49.0], [220.923996, 43.0], [230.886795, 49.0], [230.955399, 68.0], [231.087402, 29.0], [234.885605, 18.0], [252.842499, 15.0], [252.895599, 279.0], [253.092804, 999.0], [253.895096, 18.0], [270.905792, 49.0], [298.804993, 17.0], [299.044312, 20.0], [299.113892, 15.0], [299.150604, 17.0], [299.186188, 24.0], [299.222412, 21.0], [299.259308, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 11.9995 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_Control_A_Spent_medium______Run9:scan:4098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341236", "EXTRACTSCAN": "19697", "SCANS": "19697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-6900000000-fe25fcd8aa72ff7004aa"}, "peaks": [[57.033199, 246.0], [69.089401, 97.0], [71.012497, 490.0], [83.012901, 116.0], [85.028297, 308.0], [87.007599, 219.0], [89.023102, 448.0], [89.083397, 129.0], [101.023102, 164.0], [111.007797, 286.0], [129.018295, 999.0], [147.029007, 780.0], [167.231003, 118.0], [175.455795, 141.0], [177.091599, 507.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 60.0806 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2576:scan:2981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341237", "EXTRACTSCAN": "19698", "SCANS": "19698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0309770000-cfd34274979360e842f4"}, "peaks": [[88.039703, 66.0], [89.022598, 28.0], [113.025597, 53.0], [116.017197, 140.0], [130.061401, 125.0], [161.045105, 25.0], [179.055801, 94.0], [209.0495, 29.0], [256.108887, 16.0], [296.131805, 17.0], [300.996185, 69.0], [312.007507, 71.0], [315.151398, 71.0], [324.209015, 180.0], [341.1091, 525.0], [366.213593, 201.0], [398.192413, 100.0], [419.127289, 61.0], [432.174713, 999.0], [503.15921, 729.0], [503.18811, 78.0], [563.244629, 154.0], [563.290222, 47.0], [563.338379, 71.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 58.0058 Da; putative annotation: N/A; putative formula: C2H2O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B4_Apple_Apple1:scan:729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341238", "EXTRACTSCAN": "19699", "SCANS": "19699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gwb-1910000000-e7b9e05b65f4a42b1694"}, "peaks": [[57.033901, 128.0], [59.0131, 62.0], [61.9879, 25.0], [69.033997, 35.0], [72.992401, 105.0], [75.008301, 108.0], [83.050003, 39.0], [85.029503, 32.0], [97.029297, 110.0], [97.065598, 68.0], [107.050301, 78.0], [109.029701, 262.0], [109.066101, 34.0], [116.897202, 34.0], [121.065804, 34.0], [123.0457, 85.0], [123.082001, 114.0], [125.061203, 64.0], [127.000397, 28.0], [139.039902, 79.0], [139.075699, 84.0], [142.9944, 29.0], [148.016693, 169.0], [149.060196, 96.0], [150.031906, 544.0], [151.040802, 40.0], [152.0121, 30.0], [152.047607, 25.0], [153.019699, 30.0], [153.055496, 242.0], [163.004501, 136.0], [163.039902, 158.0], [165.018494, 121.0], [165.056702, 24.0], [166.026398, 178.0], [167.072296, 88.0], [167.107101, 26.0], [170.9888, 81.0], [178.027603, 436.0], [181.014404, 406.0], [181.050995, 275.0], [182.021301, 161.0], [183.066605, 37.0], [190.995605, 34.0], [193.049896, 168.0], [196.037994, 999.0], [211.001495, 115.0], [211.021805, 23.0], [211.0625, 909.0], [211.097504, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-4-(3,4-Dihydroxyphenyl)-3-buten-2-one (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-4_IR002__089:scan:1743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341239", "EXTRACTSCAN": "19700", "SCANS": "19700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-ebec3431c7982268e7e8"}, "peaks": [[57.032799, 13.0], [65.985603, 11.0], [78.787697, 11.0], [82.450302, 12.0], [82.9524, 35.0], [105.702003, 16.0], [105.7089, 14.0], [107.048698, 20.0], [127.381897, 16.0], [134.035797, 59.0], [135.043793, 136.0], [145.192596, 14.0], [149.059204, 28.0], [177.054596, 999.0], [201.053207, 23.0], [219.065704, 406.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 42.001 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:6625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341240", "EXTRACTSCAN": "19701", "SCANS": "19701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-0960000000-2634ded752928b0c5d61"}, "peaks": [[127.866699, 125.0], [160.045395, 514.0], [188.044495, 456.0], [189.052704, 203.0], [204.074799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 562.3059 Da; putative annotation: N/A; putative formula: C31H47O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN12a:scan:6852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341241", "EXTRACTSCAN": "19702", "SCANS": "19702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0900000000-cfed45fde5b5e518dc2f"}, "peaks": [[59.0121, 30.0], [71.0121, 58.0], [85.027901, 26.0], [89.022797, 30.0], [96.958397, 26.0], [101.022797, 45.0], [113.022797, 36.0], [117.032898, 16.0], [119.0336, 13.0], [132.020004, 14.0], [134.035904, 309.0], [149.059402, 55.0], [160.015198, 268.0], [161.023407, 11.0], [161.043793, 20.0], [175.038803, 933.0], [193.0495, 999.0], [235.060898, 20.0], [417.250214, 11.0], [561.292786, 18.0], [577.301025, 31.0], [579.304321, 21.0], [755.350525, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(1H-Benzimidazol-2-ylsulfanyl)furan--2-carbaldehyde (delta mass: 162.0595 Da; putative annotation: N/A; putative formula: C10H11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:11248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341242", "EXTRACTSCAN": "19703", "SCANS": "19703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-21bcd61104cf0da6a43b"}, "peaks": [[61.9869, 33.0], [143.048996, 21.0], [171.044006, 24.0], [197.023895, 11.0], [198.031403, 22.0], [199.039307, 384.0], [200.042496, 48.0], [201.018295, 10.0], [215.034393, 29.0], [243.029602, 999.0], [244.033096, 138.0], [281.09491, 12.0], [311.104095, 33.0], [329.11499, 10.0], [405.081604, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 148.0886 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341243", "EXTRACTSCAN": "19704", "SCANS": "19704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9700000000-ac207ed5ceb09db7e1e9"}, "peaks": [[57.033199, 52.0], [57.171902, 29.0], [59.012501, 273.0], [69.2799, 35.0], [70.239098, 29.0], [71.012398, 163.0], [72.991798, 41.0], [75.007301, 110.0], [77.002998, 33.0], [81.3228, 34.0], [85.028099, 281.0], [87.007401, 117.0], [89.023003, 92.0], [94.245796, 34.0], [95.012398, 56.0], [99.007401, 157.0], [113.023201, 196.0], [117.018204, 47.0], [131.996201, 38.0], [147.080307, 999.0], [243.065796, 140.0], [323.114594, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 58.0418 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E10:scan:408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341244", "EXTRACTSCAN": "19705", "SCANS": "19705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl9-7900000000-b8aaabcb3bce7b0d84d6"}, "peaks": [[57.033798, 207.0], [59.0131, 136.0], [68.997597, 314.0], [69.033997, 93.0], [69.111198, 41.0], [71.0131, 102.0], [71.049599, 53.0], [73.028999, 110.0], [75.9683, 45.0], [76.751297, 58.0], [81.034401, 58.0], [81.070396, 290.0], [81.224503, 48.0], [83.013199, 68.0], [83.049797, 341.0], [85.029198, 324.0], [87.008499, 137.0], [87.0448, 382.0], [95.049896, 98.0], [97.029297, 92.0], [97.065903, 124.0], [99.044998, 150.0], [101.0606, 104.0], [105.417999, 53.0], [109.029404, 85.0], [109.065697, 132.0], [111.045097, 122.0], [113.024498, 83.0], [113.061203, 77.0], [115.0401, 49.0], [123.045097, 999.0], [123.081596, 71.0], [125.060799, 313.0], [125.097099, 81.0], [127.0774, 70.0], [131.086304, 87.0], [133.065796, 62.0], [141.055893, 148.0], [141.092697, 56.0], [143.214905, 52.0], [151.076401, 541.0], [151.112106, 86.0], [157.787292, 49.0], [165.019394, 120.0], [165.055695, 61.0], [169.051498, 52.0], [169.087601, 126.0], [180.042801, 156.0], [195.0672, 117.0], [210.742096, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 766.439 Da; putative annotation: N/A; putative formula: C40H54N12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8497:scan:488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341245", "EXTRACTSCAN": "19706", "SCANS": "19706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qa-0961000150-e4f1ed40282c86a3911f"}, "peaks": [[83.017097, 61.0], [85.027702, 56.0], [87.043404, 29.0], [95.212898, 32.0], [101.022499, 82.0], [103.0392, 60.0], [108.054001, 49.0], [113.024597, 353.0], [115.042702, 65.0], [119.034599, 148.0], [131.034195, 86.0], [133.066895, 29.0], [143.032593, 91.0], [145.050598, 47.0], [161.045395, 129.0], [163.061203, 658.0], [167.076401, 46.0], [179.053802, 53.0], [183.041397, 34.0], [205.068497, 313.0], [206.079605, 28.0], [227.057098, 40.0], [247.081802, 802.0], [254.981003, 26.0], [256.652191, 33.0], [267.023712, 66.0], [274.072601, 28.0], [279.202393, 39.0], [286.823486, 51.0], [287.129211, 30.0], [292.1586, 34.0], [307.105988, 28.0], [328.991486, 41.0], [331.098602, 30.0], [352.987213, 26.0], [354.164215, 27.0], [390.047699, 60.0], [391.187012, 50.0], [400.177185, 34.0], [414.13031, 29.0], [458.151794, 30.0], [493.065887, 43.0], [526.307983, 29.0], [561.001709, 40.0], [591.351318, 52.0], [737.407227, 253.0], [738.433716, 32.0], [865.455322, 47.0], [883.468872, 999.0], [884.479614, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 101.0473 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107RM_SKWD-24-1-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run765:scan:5373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341246", "EXTRACTSCAN": "19707", "SCANS": "19707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-9630000000-882c8299c7cf893465f3"}, "peaks": [[59.013302, 576.0], [68.477501, 84.0], [71.013496, 556.0], [72.380203, 82.0], [72.992599, 132.0], [80.284302, 87.0], [81.980103, 85.0], [85.029404, 114.0], [89.0242, 999.0], [100.040199, 200.0], [101.024597, 297.0], [103.039902, 91.0], [119.034599, 203.0], [127.040001, 119.0], [127.583397, 75.0], [145.0495, 173.0], [146.985001, 95.0], [154.062103, 346.0], [163.061203, 241.0], [186.294006, 86.0], [263.993103, 173.0], [264.108612, 927.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 300.1935 Da; putative annotation: N/A; putative formula: C16H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:9374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341247", "EXTRACTSCAN": "19708", "SCANS": "19708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n2i-7930000000-f1b867479594c98c654f"}, "peaks": [[50.049, 201.0], [51.146702, 213.0], [59.013199, 456.0], [69.2155, 228.0], [71.013298, 634.0], [84.595497, 289.0], [86.2873, 267.0], [87.162498, 257.0], [87.659698, 266.0], [89.024002, 999.0], [91.9132, 345.0], [101.024399, 671.0], [103.123901, 238.0], [103.320297, 246.0], [108.356499, 229.0], [113.024498, 430.0], [116.952499, 275.0], [119.035202, 344.0], [122.0149, 250.0], [133.755905, 299.0], [157.401505, 260.0], [161.045593, 422.0], [169.014297, 984.0], [174.492294, 282.0], [176.609497, 247.0], [231.727203, 279.0], [252.822998, 269.0], [263.279694, 293.0], [268.843811, 284.0], [277.033508, 297.0], [279.459198, 295.0], [291.023193, 274.0], [315.832611, 298.0], [405.746613, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 52.99 Da; putative annotation: N/A; putative formula: C2H-1NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341248", "EXTRACTSCAN": "19709", "SCANS": "19709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4910000000-cb4aedc46870608643fe"}, "peaks": [[71.013901, 42.0], [71.050201, 10.0], [79.957497, 23.0], [80.964996, 15.0], [86.024597, 109.0], [88.040604, 368.0], [89.043602, 14.0], [91.022102, 50.0], [93.0345, 71.0], [96.960297, 59.0], [119.049797, 83.0], [139.039597, 19.0], [146.061295, 16.0], [146.082199, 188.0], [147.069107, 19.0], [147.085297, 12.0], [148.076508, 999.0], [149.079605, 69.0], [158.061203, 20.0], [162.056595, 14.0], [175.098099, 18.0], [189.076401, 14.0], [192.0672, 109.0], [193.069794, 14.0], [203.972397, 15.0], [211.070007, 31.0], [218.103195, 110.0], [218.996704, 42.0], [219.067703, 19.0], [219.123703, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-2,3,4,9-tetrahydro-1H-carbazole (delta mass: 3.4119 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S006:scan:5735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341249", "EXTRACTSCAN": "19710", "SCANS": "19710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-5400697a62e3d11516c3"}, "peaks": [[113.021301, 86.0], [137.095596, 47.0], [150.063095, 282.0], [170.083694, 158.0], [185.043198, 205.0], [187.044098, 125.0], [187.092606, 193.0], [188.091599, 999.0], [188.104797, 195.0], [189.096298, 194.0], [191.054001, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 162.0856 Da; putative annotation: N/A; putative formula: C3H10N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_045:scan:550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341250", "EXTRACTSCAN": "19711", "SCANS": "19711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-3950000000-dc5e034c3910b573a9ce"}, "peaks": [[60.082298, 135.0], [65.035004, 125.0], [73.028503, 123.0], [80.077499, 125.0], [120.7733, 139.0], [142.050598, 129.0], [143.080505, 162.0], [169.059998, 999.0], [204.224197, 129.0], [211.6008, 133.0], [243.0961, 583.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 57.0466 Da; putative annotation: N/A; putative formula: H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run652:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341251", "EXTRACTSCAN": "19712", "SCANS": "19712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8790000000-9225073dbb814b4f296a"}, "peaks": [[59.013699, 652.0], [59.312801, 26.0], [67.484901, 23.0], [71.013802, 183.0], [71.050102, 164.0], [85.029503, 89.0], [89.024399, 128.0], [99.045097, 48.0], [101.024399, 118.0], [105.8517, 24.0], [113.024597, 57.0], [117.055801, 563.0], [119.035103, 81.0], [144.012604, 30.0], [145.628601, 26.0], [154.847305, 26.0], [159.065994, 31.0], [173.498795, 210.0], [202.078796, 999.0], [202.095901, 214.0], [202.100494, 124.0], [202.107697, 89.0], [227.484894, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 916.5041 Da; putative annotation: N/A; putative formula: C45H68N14O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1095.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341252", "EXTRACTSCAN": "19713", "SCANS": "19713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4900000140-18ddebecb95fe9246fe7"}, "peaks": [[83.0131, 26.0], [85.028702, 172.0], [89.023499, 543.0], [95.012901, 96.0], [97.028702, 39.0], [98.610802, 48.0], [98.617401, 22.0], [101.023499, 481.0], [103.395699, 20.0], [112.247597, 21.0], [113.023499, 532.0], [119.034103, 113.0], [124.193802, 26.0], [125.023201, 56.0], [131.034302, 94.0], [142.026306, 74.0], [143.034103, 138.0], [149.044601, 54.0], [161.044907, 339.0], [179.055801, 121.0], [221.389297, 23.0], [289.487213, 22.0], [303.154297, 94.0], [305.368408, 23.0], [381.57019, 25.0], [401.343994, 27.0], [410.151886, 21.0], [441.210388, 24.0], [527.375671, 76.0], [692.784729, 22.0], [725.450378, 156.0], [737.452576, 48.0], [755.459778, 33.0], [887.502686, 999.0], [887.703308, 41.0], [897.484314, 72.0], [1049.5625, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Keto-1-methyl-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (delta mass: 192.0407 Da; putative annotation: N/A; putative formula: C4H9N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:8795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341253", "EXTRACTSCAN": "19714", "SCANS": "19714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvi-0392600000-f1a2526c52cbefd016b8"}, "peaks": [[108.025101, 23.0], [121.028999, 24.0], [130.088699, 49.0], [131.052307, 75.0], [133.037292, 25.0], [149.050003, 212.0], [149.057495, 291.0], [159.042297, 27.0], [160.837006, 55.0], [175.0439, 359.0], [177.011505, 115.0], [177.062195, 115.0], [193.053299, 151.0], [193.067505, 121.0], [221.047302, 129.0], [237.056702, 518.0], [239.074799, 268.0], [240.082306, 67.0], [249.095398, 34.0], [250.126694, 69.0], [252.064606, 999.0], [254.079697, 138.0], [254.102203, 69.0], [262.045502, 105.0], [265.065491, 106.0], [267.071503, 355.0], [267.0914, 887.0], [281.078186, 73.0], [297.082703, 262.0], [305.075104, 114.0], [309.074799, 286.0], [313.105988, 154.0], [325.062195, 196.0], [341.10849, 80.0], [357.097107, 41.0], [369.11441, 167.0], [371.119598, 42.0], [373.126099, 42.0], [400.112915, 130.0], [413.137299, 176.0], [413.17749, 88.0], [413.223389, 88.0], [413.242004, 132.0], [415.121887, 177.0], [415.175201, 133.0], [421.204407, 45.0], [459.117401, 372.0], [459.16861, 465.0], [459.230713, 767.0], [459.279694, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 66.022 Da; putative annotation: N/A; putative formula: C3H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098376_n:scan:2999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341254", "EXTRACTSCAN": "19715", "SCANS": "19715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pic-1690000000-e022f989daba872d9393"}, "peaks": [[53.955002, 66.0], [65.013, 210.0], [66.008202, 194.0], [68.181297, 83.0], [71.210503, 96.0], [92.023804, 105.0], [106.039803, 999.0], [107.035202, 169.0], [119.115097, 99.0], [131.035294, 142.0], [145.050797, 225.0], [154.992706, 93.0], [157.050705, 139.0], [166.992096, 167.0], [171.066895, 107.0], [172.0625, 202.0], [181.052094, 124.0], [184.061905, 123.0], [186.998093, 524.0], [196.063095, 126.0], [198.078003, 256.0], [199.000198, 117.0], [199.073502, 141.0], [204.989502, 351.0], [206.987305, 102.0], [207.005295, 222.0], [210.078293, 120.0], [222.077896, 262.0], [222.999298, 136.0], [223.019897, 151.0], [224.081406, 99.0], [225.090805, 105.0], [228.681396, 99.0], [230.987701, 210.0], [231.008408, 102.0], [237.090805, 207.0], [249.0905, 169.0], [250.993698, 432.0], [259.447998, 95.0], [263.164093, 127.0], [264.101593, 474.0], [270.979797, 254.0], [271.003113, 287.0], [290.985992, 280.0], [291.011414, 253.0], [291.110596, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 273.0216 Da; putative annotation: N/A; putative formula: C20H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:9998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341255", "EXTRACTSCAN": "19716", "SCANS": "19716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wvi-4903000000-e60461562e069d1024bd"}, "peaks": [[50.292099, 58.0], [58.4828, 53.0], [59.013199, 217.0], [59.199699, 50.0], [71.013298, 545.0], [71.016403, 64.0], [71.052399, 63.0], [73.028999, 170.0], [75.639503, 58.0], [83.013603, 82.0], [85.028999, 174.0], [86.555099, 70.0], [87.0084, 106.0], [89.0242, 226.0], [91.912697, 145.0], [96.477798, 61.0], [97.660202, 65.0], [99.008499, 114.0], [101.0243, 584.0], [101.0606, 209.0], [113.024498, 356.0], [114.208801, 78.0], [123.008797, 391.0], [125.024399, 801.0], [129.466507, 76.0], [156.965195, 90.0], [159.029602, 101.0], [161.045807, 377.0], [166.998901, 73.0], [169.014297, 999.0], [170.018005, 136.0], [175.823105, 72.0], [207.139297, 74.0], [227.043793, 84.0], [242.370193, 77.0], [270.055298, 72.0], [299.991486, 87.0], [300.998688, 605.0], [302.002014, 97.0], [303.003693, 75.0], [310.598694, 84.0], [313.982605, 101.0], [358.062012, 305.0], [359.063995, 70.0], [387.201904, 364.0], [388.204712, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 130.0786 Da; putative annotation: N/A; putative formula: C10H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341256", "EXTRACTSCAN": "19717", "SCANS": "19717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6900000000-9d4ae39c4861224b3fd4"}, "peaks": [[55.018101, 15.0], [57.033699, 33.0], [59.0131, 173.0], [61.987598, 88.0], [67.018402, 13.0], [68.9944, 13.0], [68.997803, 13.0], [71.0131, 178.0], [72.992401, 52.0], [75.008202, 92.0], [79.956703, 42.0], [85.0289, 154.0], [87.008301, 76.0], [89.024101, 34.0], [92.080597, 15.0], [92.085701, 12.0], [95.013397, 49.0], [96.959602, 18.0], [99.008499, 85.0], [103.003304, 11.0], [113.024597, 189.0], [117.019402, 29.0], [129.019302, 17.0], [130.042404, 10.0], [131.050201, 152.0], [146.074203, 16.0], [147.081604, 999.0], [148.084793, 119.0], [175.025406, 13.0], [255.160599, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 354.1192 Da; putative annotation: N/A; putative formula: C12H23N2O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341257", "EXTRACTSCAN": "19718", "SCANS": "19718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01s9-1930000000-d0620349144687fcc23b"}, "peaks": [[55.015701, 13.0], [59.0135, 45.0], [61.987701, 23.0], [71.013397, 45.0], [73.025398, 139.0], [83.0131, 23.0], [85.027802, 110.0], [86.993301, 13.0], [95.0112, 36.0], [99.008499, 36.0], [101.021202, 129.0], [103.039803, 36.0], [113.021103, 724.0], [115.004898, 13.0], [129.016907, 36.0], [130.021301, 13.0], [130.635803, 13.0], [131.0345, 757.0], [133.017395, 13.0], [144.987595, 13.0], [146.072693, 13.0], [147.0271, 13.0], [155.047394, 13.0], [157.015305, 168.0], [161.045395, 13.0], [168.988205, 23.0], [173.049896, 23.0], [174.051498, 36.0], [174.479996, 13.0], [175.022507, 999.0], [179.050293, 36.0], [181.011398, 13.0], [182.935593, 13.0], [193.0354, 36.0], [235.045898, 970.0], [244.980194, 23.0], [246.981598, 23.0], [286.914001, 23.0], [288.988708, 23.0], [304.966888, 13.0], [325.094299, 13.0], [342.889099, 36.0], [350.906494, 13.0], [386.865601, 13.0], [440.855408, 13.0], [467.010498, 13.0], [482.983185, 23.0], [485.04541, 13.0], [487.344788, 13.0], [547.245789, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 248.0356 Da; putative annotation: N/A; putative formula: C9H12O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:2860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341258", "EXTRACTSCAN": "19719", "SCANS": "19719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9400000000-99552e3ede065a895a36"}, "peaks": [[59.012299, 105.0], [59.012699, 309.0], [59.0131, 627.0], [59.0135, 969.0], [59.014, 999.0], [59.0144, 656.0], [59.014801, 325.0], [59.015301, 79.0], [71.012398, 197.0], [71.013, 379.0], [71.013603, 564.0], [71.014099, 534.0], [71.014702, 336.0], [71.015297, 152.0], [73.027603, 105.0], [73.028198, 300.0], [73.028801, 516.0], [73.029404, 682.0], [73.029999, 547.0], [73.030502, 323.0], [73.031097, 112.0], [83.012703, 158.0], [83.013397, 242.0], [83.014099, 237.0], [83.0149, 151.0], [89.024002, 120.0], [89.024696, 119.0], [101.021004, 104.0], [101.022003, 327.0], [101.023003, 622.0], [101.023903, 915.0], [101.024902, 846.0], [101.025803, 527.0], [101.026802, 231.0], [113.023201, 82.0], [113.024399, 104.0], [113.025497, 78.0], [161.041306, 88.0], [161.043198, 158.0], [161.045197, 217.0], [161.047104, 179.0], [161.048996, 106.0], [249.093094, 78.0], [249.096802, 116.0], [249.100601, 105.0], [383.089203, 112.0], [383.096313, 185.0], [383.103485, 213.0], [383.110596, 151.0], [383.117706, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Na-Acetylcitrulline; LC-tDDA; CE10 (delta mass: 3.401 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S021:scan:3789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341259", "EXTRACTSCAN": "19720", "SCANS": "19720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0970000000-0cd345909ad59d52ef90"}, "peaks": [[124.015999, 45.0], [125.074402, 20.0], [129.107605, 58.0], [131.083801, 345.0], [141.020599, 16.0], [167.0224, 24.0], [173.093704, 944.0], [174.100601, 72.0], [175.097107, 24.0], [199.074707, 84.0], [213.036499, 53.0], [215.143005, 55.0], [216.100098, 999.0], [216.123199, 42.0], [217.105896, 188.0], [217.1241, 47.0], [218.102905, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 118.0267 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341260", "EXTRACTSCAN": "19721", "SCANS": "19721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ec-3930000000-bc13f51961c94e6a5c3d"}, "peaks": [[50.966, 128.0], [59.012798, 364.0], [59.774899, 139.0], [71.012802, 245.0], [72.992104, 406.0], [80.1455, 137.0], [89.023399, 262.0], [98.277802, 127.0], [101.023399, 522.0], [103.002403, 201.0], [105.213501, 136.0], [113.0233, 487.0], [120.396103, 135.0], [123.417297, 142.0], [133.239395, 137.0], [135.029205, 264.0], [143.0336, 136.0], [163.023804, 817.0], [163.075806, 148.0], [177.064697, 153.0], [193.034607, 999.0], [210.332596, 157.0], [218.598206, 201.0], [259.275696, 136.0], [265.054504, 180.0], [280.4953, 138.0], [283.067108, 767.0], [283.103088, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 472.1816 Da; putative annotation: N/A; putative formula: C30H25N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341261", "EXTRACTSCAN": "19722", "SCANS": "19722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-76960e99a09987509859"}, "peaks": [[61.986801, 49.0], [68.061897, 18.0], [72.991402, 28.0], [75.110199, 19.0], [78.957199, 19.0], [91.799896, 83.0], [102.310097, 19.0], [109.028, 25.0], [116.927399, 32.0], [121.027802, 32.0], [121.697502, 19.0], [126.903801, 23.0], [133.028198, 59.0], [134.036194, 44.0], [135.034103, 36.0], [135.043793, 438.0], [135.054092, 22.0], [136.047302, 40.0], [137.022995, 51.0], [161.023102, 197.0], [163.038803, 44.0], [179.033905, 409.0], [180.036499, 21.0], [181.925705, 18.0], [193.031601, 31.0], [193.049698, 999.0], [212.007797, 19.0], [229.752304, 23.0], [229.837204, 23.0], [293.138611, 29.0], [339.046387, 25.0], [427.116913, 22.0], [503.42981, 24.0], [534.100586, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-imidazol-5-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 (delta mass: 287.0928 Da; putative annotation: N/A; putative formula: C13H22NPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:2554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341262", "EXTRACTSCAN": "19723", "SCANS": "19723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-9f2bee8704a671642390"}, "peaks": [[81.0345, 43.0], [83.013802, 11.0], [107.013901, 14.0], [119.050301, 32.0], [122.037399, 47.0], [123.040802, 12.0], [124.016602, 15.0], [125.024498, 78.0], [126.027802, 16.0], [151.003799, 63.0], [152.011597, 109.0], [153.014893, 31.0], [166.027206, 153.0], [167.030502, 48.0], [179.035004, 11.0], [185.060806, 14.0], [186.068298, 20.0], [187.072098, 13.0], [188.047897, 16.0], [199.076401, 16.0], [201.091599, 10.0], [202.078796, 20.0], [202.095901, 12.0], [203.071396, 42.0], [204.074799, 25.0], [225.092194, 14.0], [226.095505, 11.0], [227.070496, 11.0], [228.078705, 24.0], [229.082596, 18.0], [243.102707, 291.0], [244.106003, 258.0], [254.058304, 36.0], [255.062103, 38.0], [269.082001, 46.0], [270.08551, 39.0], [272.069092, 22.0], [273.07251, 17.0], [287.092499, 987.0], [288.095886, 999.0], [288.111389, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 444.3589 Da; putative annotation: N/A; putative formula: C23H49N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096952_n:scan:2288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341263", "EXTRACTSCAN": "19724", "SCANS": "19724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9800001000-43c463818b440eff5d4b"}, "peaks": [[52.5215, 95.0], [53.690899, 101.0], [54.736698, 100.0], [59.012501, 900.0], [70.856697, 131.0], [71.012398, 999.0], [72.991501, 226.0], [82.486397, 104.0], [84.832603, 113.0], [85.028099, 251.0], [89.023102, 902.0], [93.591202, 107.0], [96.968002, 136.0], [96.990898, 140.0], [101.023102, 843.0], [109.835197, 133.0], [112.9842, 355.0], [113.023102, 508.0], [119.033798, 548.0], [121.028397, 263.0], [123.080399, 146.0], [123.345497, 113.0], [125.095901, 132.0], [128.742905, 133.0], [171.102402, 188.0], [187.097595, 144.0], [193.0354, 323.0], [637.29187, 213.0], [637.399292, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 135.9856 Da; putative annotation: 3-Sulfopropanoic acid; putative formula: C3H4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Pooled_Beers_multibeers_5:scan:5249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341264", "EXTRACTSCAN": "19725", "SCANS": "19725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9100000000-8c49fa1d67a5759e0099"}, "peaks": [[58.005402, 103.0], [58.005798, 92.0], [59.012501, 179.0], [59.012901, 299.0], [59.013302, 358.0], [59.013802, 259.0], [59.014198, 143.0], [71.011703, 141.0], [71.012299, 434.0], [71.012901, 756.0], [71.013397, 999.0], [71.014, 792.0], [71.014603, 467.0], [71.015099, 161.0], [72.991997, 93.0], [72.992599, 135.0], [72.993202, 121.0], [72.993797, 73.0], [80.9627, 90.0], [80.963402, 323.0], [80.963997, 639.0], [80.964699, 960.0], [80.965401, 906.0], [80.966103, 570.0], [80.966797, 259.0], [80.967499, 73.0], [85.029198, 88.0], [85.029999, 84.0], [89.022301, 174.0], [89.023102, 394.0], [89.023903, 632.0], [89.024597, 672.0], [89.025398, 449.0], [89.026199, 230.0], [101.022598, 73.0], [101.023598, 120.0], [101.024597, 136.0], [101.025497, 94.0], [113.021599, 109.0], [113.022797, 220.0], [113.023903, 331.0], [113.025101, 310.0], [113.026199, 194.0], [113.027298, 86.0], [143.034195, 76.0], [143.035904, 85.0], [225.002594, 79.0], [225.005798, 125.0], [225.009003, 128.0], [225.012207, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 86.0366 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_G9:scan:62", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341265", "EXTRACTSCAN": "19726", "SCANS": "19726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-8920000000-3e10ad6d5fc7723f6dc2"}, "peaks": [[57.033798, 95.0], [59.013, 315.0], [67.018204, 16.0], [69.033798, 17.0], [71.0131, 481.0], [73.028603, 16.0], [83.013199, 20.0], [85.0289, 402.0], [87.008202, 141.0], [89.023903, 344.0], [95.013397, 73.0], [99.0448, 11.0], [101.024101, 999.0], [103.003403, 54.0], [103.039803, 13.0], [111.008698, 24.0], [112.016403, 13.0], [113.0243, 827.0], [119.034698, 42.0], [129.019196, 56.0], [131.034897, 29.0], [139.003403, 15.0], [143.035202, 19.0], [157.014206, 13.0], [161.045593, 17.0], [179.056503, 31.0], [205.071594, 65.0], [249.062103, 30.0], [281.087708, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 67.0122 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_7:scan:1353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341266", "EXTRACTSCAN": "19727", "SCANS": "19727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1930000000-e7727c7d7b4d537cc534"}, "peaks": [[80.959702, 24.0], [80.965698, 133.0], [82.0242, 13.0], [82.030296, 82.0], [82.961502, 12.0], [98.956001, 12.0], [100.040604, 70.0], [108.0205, 36.0], [123.017601, 16.0], [123.022598, 10.0], [123.028297, 18.0], [123.034798, 16.0], [123.043999, 999.0], [123.065804, 12.0], [124.047302, 228.0], [125.023499, 21.0], [125.048798, 90.0], [147.044006, 42.0], [149.023407, 18.0], [164.070602, 278.0], [165.074097, 47.0], [167.033997, 256.0], [167.049103, 10.0], [168.037399, 34.0], [169.013397, 37.0], [169.037994, 22.0], [186.091507, 36.0], [202.997101, 13.0], [204.000198, 24.0], [204.995804, 113.0], [228.982605, 10.0], [230.989807, 10.0], [247.986099, 47.0], [248.084305, 138.0], [248.116699, 20.0], [248.978302, 229.0], [249.0, 183.0], [249.031799, 60.0], [249.046799, 11.0], [249.087402, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Ser (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341267", "EXTRACTSCAN": "19728", "SCANS": "19728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9820000000-8dca3acf37dbf194f169"}, "peaks": [[51.1628, 49.0], [54.328201, 41.0], [54.6577, 40.0], [58.775799, 41.0], [61.5275, 42.0], [61.679798, 42.0], [65.474098, 42.0], [71.094803, 44.0], [74.024498, 377.0], [78.078598, 38.0], [87.056099, 940.0], [90.6912, 42.0], [97.040298, 52.0], [98.0242, 105.0], [99.056099, 742.0], [104.035004, 263.0], [115.051003, 59.0], [116.034599, 76.0], [117.066299, 118.0], [128.330093, 51.0], [129.066193, 137.0], [129.161102, 42.0], [141.066406, 255.0], [146.045197, 113.0], [173.048492, 65.0], [173.056396, 999.0], [173.459198, 131.0], [185.056, 58.0], [196.442307, 42.0], [203.0672, 424.0], [208.620499, 48.0], [221.0448, 48.0], [233.077103, 101.0], [233.154495, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 135.9755 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDA_n_2_4_1:scan:163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341268", "EXTRACTSCAN": "19729", "SCANS": "19729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07br-1920000000-7f3868153457945145f8"}, "peaks": [[56.264999, 88.0], [59.538601, 89.0], [69.8339, 85.0], [82.028503, 143.0], [84.989304, 352.0], [103.351601, 134.0], [108.044197, 648.0], [108.9897, 266.0], [110.060097, 171.0], [112.039101, 195.0], [112.9842, 173.0], [136.039505, 999.0], [174.955399, 165.0], [187.6409, 119.0], [195.745193, 120.0], [198.041107, 451.0], [234.246094, 103.0], [266.028595, 557.0], [275.846588, 125.0], [310.492004, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 42.9833 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14267:scan:2345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341269", "EXTRACTSCAN": "19730", "SCANS": "19730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9200000000-e90df3b4146965bc639c"}, "peaks": [[17.687099, 35.0], [33.600101, 258.0], [35.133499, 35.0], [35.8974, 35.0], [36.367699, 31.0], [36.581501, 35.0], [37.0774, 31.0], [37.102402, 31.0], [37.415001, 31.0], [37.4459, 31.0], [38.4771, 31.0], [39.582001, 31.0], [39.992802, 35.0], [40.02, 195.0], [40.339298, 31.0], [40.8559, 31.0], [40.888302, 31.0], [41.0177, 31.0], [41.998699, 999.0], [42.226898, 77.0], [42.7029, 31.0], [42.892101, 31.0], [43.352901, 31.0], [46.726398, 35.0], [54.7878, 31.0], [55.4944, 31.0], [56.042, 31.0], [56.421299, 31.0], [57.385799, 31.0], [57.7239, 31.0], [58.677601, 35.0], [65.019302, 139.0], [65.998398, 191.0], [66.627502, 35.0], [74.0037, 205.0], [79.957703, 94.0], [80.127296, 35.0], [81.436699, 97.0], [84.244904, 35.0], [89.0242, 285.0], [92.026497, 212.0], [96.143402, 42.0], [96.958504, 219.0], [101.014603, 240.0], [103.059799, 35.0], [119.9002, 139.0], [120.914803, 35.0], [126.007401, 376.0], [152.002396, 125.0], [153.154602, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 98.0171 Da; putative annotation: N/A; putative formula: C8H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S3_W1:scan:553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341270", "EXTRACTSCAN": "19731", "SCANS": "19731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2910000000-934c3e565b3985acaa29"}, "peaks": [[59.014599, 212.0], [61.987801, 81.0], [71.013802, 174.0], [82.945801, 346.0], [101.024902, 347.0], [113.022202, 55.0], [115.021698, 999.0], [126.935898, 311.0], [127.023003, 272.0], [145.031204, 291.0], [147.0336, 84.0], [162.053802, 176.0], [187.0383, 566.0], [217.0513, 305.0], [247.079605, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 308.0539 Da; putative annotation: N/A; putative formula: C7H12N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_1:scan:721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341271", "EXTRACTSCAN": "19732", "SCANS": "19732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-7910200000-d4144bdc569112340b1e"}, "peaks": [[52.1992, 109.0], [55.018002, 171.0], [57.033501, 133.0], [59.012901, 314.0], [69.033501, 107.0], [71.013, 281.0], [72.992104, 289.0], [73.028603, 379.0], [75.007797, 339.0], [78.958, 161.0], [79.956596, 120.0], [80.963997, 219.0], [81.033798, 188.0], [85.028503, 322.0], [87.007797, 306.0], [93.033699, 124.0], [95.013, 284.0], [96.968903, 111.0], [97.028702, 178.0], [99.007599, 105.0], [99.044197, 164.0], [101.023499, 301.0], [107.0494, 131.0], [109.028702, 157.0], [110.975098, 223.0], [111.007599, 149.0], [113.023598, 200.0], [116.927597, 162.0], [121.028503, 119.0], [125.023499, 288.0], [125.060303, 131.0], [127.0392, 743.0], [131.034302, 153.0], [135.0802, 105.0], [137.059998, 155.0], [139.039597, 168.0], [143.423492, 104.0], [148.554398, 107.0], [160.841705, 193.0], [162.837997, 162.0], [163.038498, 122.0], [163.061005, 908.0], [167.070099, 137.0], [175.076599, 107.0], [177.0578, 119.0], [219.814102, 278.0], [219.841003, 397.0], [303.162903, 141.0], [471.097595, 182.0], [471.177002, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 56.0256 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341272", "EXTRACTSCAN": "19733", "SCANS": "19733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9400000000-f745f33ad67d10058b2a"}, "peaks": [[59.012798, 999.0], [61.987301, 15.0], [69.0336, 17.0], [71.012802, 263.0], [73.028503, 401.0], [73.033203, 17.0], [75.007896, 34.0], [83.012901, 85.0], [85.028198, 36.0], [87.007896, 49.0], [89.023399, 764.0], [95.012802, 20.0], [99.007896, 37.0], [101.023499, 461.0], [113.014297, 10.0], [113.023499, 350.0], [119.034103, 43.0], [125.023598, 15.0], [129.018494, 59.0], [131.033997, 86.0], [135.030594, 16.0], [143.0345, 22.0], [148.949402, 12.0], [149.0448, 20.0], [161.0448, 67.0], [177.039993, 97.0], [267.075989, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 925.5463 Da; putative annotation: N/A; putative formula: C47H75N9O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1086.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341273", "EXTRACTSCAN": "19734", "SCANS": "19734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9800000001-2c0ace2ddb3c55d2ec07"}, "peaks": [[71.014603, 63.0], [78.93, 11.0], [83.015404, 42.0], [83.048698, 26.0], [85.0298, 131.0], [89.023804, 59.0], [95.014397, 14.0], [99.044502, 999.0], [100.014198, 12.0], [100.0494, 74.0], [101.023804, 251.0], [101.054199, 11.0], [109.029701, 12.0], [111.046501, 30.0], [111.186501, 12.0], [112.961098, 11.0], [113.024902, 439.0], [119.035301, 43.0], [122.921402, 11.0], [127.040901, 95.0], [129.020905, 30.0], [132.040802, 19.0], [141.058701, 16.0], [143.035004, 56.0], [144.046906, 11.0], [149.043396, 35.0], [159.026993, 88.0], [159.108704, 11.0], [161.045807, 490.0], [163.975098, 11.0], [179.055801, 29.0], [197.083893, 13.0], [205.028397, 11.0], [272.118408, 12.0], [504.836792, 12.0], [533.230286, 15.0], [635.380676, 13.0], [795.452026, 39.0], [796.444519, 27.0], [922.468994, 16.0], [939.502625, 167.0], [940.502502, 129.0], [941.519714, 15.0], [957.495605, 17.0], [1039.54895, 217.0], [1040.553223, 166.0], [1041.540771, 31.0], [1056.783447, 13.0], [1085.565063, 72.0], [1086.57312, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 384.2871 Da; putative annotation: N/A; putative formula: C22H40O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:4094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341274", "EXTRACTSCAN": "19735", "SCANS": "19735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7904000000-43b72fd9138c1703dfda"}, "peaks": [[59.013, 518.0], [61.541801, 123.0], [62.007099, 136.0], [71.0131, 301.0], [78.394897, 224.0], [78.399002, 272.0], [82.767502, 125.0], [85.028999, 288.0], [99.009102, 133.0], [101.023903, 806.0], [113.0243, 735.0], [133.050797, 149.0], [161.045502, 999.0], [266.042999, 126.0], [311.603912, 133.0], [313.557007, 388.0], [313.593414, 571.0], [313.624207, 170.0], [379.507385, 154.0], [499.326996, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 27.9955 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100753_neg:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341275", "EXTRACTSCAN": "19736", "SCANS": "19736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9737000000-02ff8222b000c54bff9c"}, "peaks": [[51.7999, 11.0], [53.840199, 12.0], [57.033798, 23.0], [57.406601, 11.0], [59.0131, 217.0], [66.668404, 13.0], [71.013199, 200.0], [72.992401, 37.0], [73.028999, 99.0], [75.008102, 15.0], [78.508904, 14.0], [81.034401, 18.0], [83.013298, 36.0], [85.029099, 229.0], [87.008301, 50.0], [88.987602, 49.0], [89.024002, 80.0], [91.920502, 16.0], [95.013298, 21.0], [97.029297, 27.0], [99.008598, 227.0], [101.0243, 485.0], [103.003799, 17.0], [109.029503, 14.0], [113.024399, 308.0], [115.003601, 19.0], [119.035202, 28.0], [125.0243, 34.0], [127.040802, 13.0], [143.035095, 55.0], [153.8255, 14.0], [159.029907, 48.0], [161.045502, 67.0], [183.791306, 13.0], [194.364395, 16.0], [221.066696, 534.0], [235.053299, 16.0], [305.085602, 17.0], [323.058807, 19.0], [323.068512, 16.0], [323.098389, 999.0], [323.137695, 29.0], [369.103607, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 150.0314 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:2595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341276", "EXTRACTSCAN": "19737", "SCANS": "19737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3901000000-9d81172043bd0b1eb6a0"}, "peaks": [[55.0182, 18.0], [58.005199, 26.0], [59.013199, 174.0], [69.033997, 79.0], [71.013298, 371.0], [72.992599, 40.0], [73.028999, 52.0], [75.008301, 21.0], [79.0187, 32.0], [83.013496, 40.0], [85.029099, 125.0], [87.0084, 31.0], [89.024101, 103.0], [93.034401, 130.0], [95.013702, 111.0], [97.029297, 81.0], [99.008301, 20.0], [101.024399, 189.0], [103.040001, 47.0], [107.013802, 99.0], [108.021599, 69.0], [109.029503, 307.0], [113.0243, 71.0], [119.034897, 57.0], [121.029404, 645.0], [123.008904, 91.0], [123.045197, 999.0], [125.0243, 174.0], [127.039703, 16.0], [131.034805, 15.0], [134.037003, 35.0], [135.008698, 395.0], [143.034805, 32.0], [151.003799, 54.0], [151.039597, 16.0], [152.011505, 98.0], [153.019302, 213.0], [161.045395, 56.0], [163.061295, 96.0], [166.026993, 242.0], [167.034897, 304.0], [193.050293, 16.0], [221.066895, 29.0], [247.083099, 19.0], [297.06189, 26.0], [307.103302, 167.0], [315.071899, 247.0], [329.087799, 313.0], [459.113708, 41.0], [491.140991, 170.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 326.0756 Da; putative annotation: N/A; putative formula: C16H15N4PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_F1-F12_NEG:scan:3500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341277", "EXTRACTSCAN": "19738", "SCANS": "19738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-4d47e1d8b7f5f3fdedde"}, "peaks": [[63.084301, 22.0], [65.3806, 21.0], [65.9776, 21.0], [67.0009, 22.0], [70.594498, 21.0], [83.195801, 22.0], [93.094299, 20.0], [94.158699, 23.0], [100.181396, 27.0], [112.1064, 28.0], [115.407799, 23.0], [118.085197, 21.0], [120.383102, 25.0], [123.044998, 45.0], [125.105103, 21.0], [137.019302, 27.0], [137.024704, 148.0], [151.039398, 999.0], [161.591003, 22.0], [168.958405, 20.0], [173.021896, 47.0], [173.518997, 183.0], [173.528503, 123.0], [203.904007, 43.0], [247.893402, 32.0], [306.992798, 26.0], [325.071289, 52.0], [400.776886, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 134.0211 Da; putative annotation: N/A; putative formula: C4H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_G:scan:3593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341278", "EXTRACTSCAN": "19739", "SCANS": "19739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-8930000000-0accea314e6ef947f8d5"}, "peaks": [[59.012402, 399.0], [71.012398, 676.0], [72.991699, 311.0], [73.028, 182.0], [75.007301, 47.0], [81.033096, 28.0], [83.012497, 29.0], [85.028099, 126.0], [87.007301, 102.0], [89.023003, 378.0], [95.012398, 27.0], [97.028198, 121.0], [99.007599, 16.0], [101.023003, 288.0], [103.002296, 999.0], [104.005798, 12.0], [105.017998, 117.0], [113.023102, 165.0], [115.002296, 10.0], [115.038803, 13.0], [116.927299, 101.0], [117.018097, 13.0], [125.0233, 88.0], [129.018402, 14.0], [131.0336, 65.0], [133.013199, 211.0], [139.002899, 29.0], [141.016403, 12.0], [143.033905, 140.0], [145.013397, 12.0], [161.044998, 14.0], [163.023804, 125.0], [193.035507, 10.0], [194.905396, 17.0], [205.035202, 12.0], [205.054001, 45.0], [223.028198, 572.0], [223.0466, 136.0], [223.076996, 12.0], [223.133896, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 83.9521 Da; putative annotation: N/A; putative formula: C3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:10705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341279", "EXTRACTSCAN": "19740", "SCANS": "19740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-6729000000-02076dc45e93af107b2c"}, "peaks": [[50.9856, 132.0], [53.166401, 140.0], [53.896, 157.0], [58.2332, 148.0], [59.953602, 145.0], [60.530201, 149.0], [69.838203, 171.0], [71.2939, 151.0], [79.819504, 175.0], [83.050003, 756.0], [89.967903, 140.0], [91.912903, 487.0], [103.305099, 156.0], [119.470901, 173.0], [121.0299, 441.0], [126.8554, 175.0], [129.260803, 160.0], [139.359497, 174.0], [146.939194, 188.0], [151.904999, 165.0], [157.3591, 177.0], [159.205902, 170.0], [160.938507, 173.0], [162.453598, 220.0], [164.137405, 174.0], [173.472107, 204.0], [176.369598, 157.0], [191.214096, 168.0], [193.774506, 170.0], [205.087204, 478.0], [219.168594, 168.0], [232.001602, 393.0], [243.042892, 231.0], [301.975006, 218.0], [311.129303, 574.0], [349.074707, 999.0], [350.079102, 344.0], [365.052704, 186.0], [367.08609, 474.0], [368.089386, 246.0], [389.91861, 178.0], [395.081787, 867.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 138.1046 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341280", "EXTRACTSCAN": "19741", "SCANS": "19741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-7920100000-c216ac7a919861570a70"}, "peaks": [[54.108002, 74.0], [57.0345, 96.0], [59.013901, 725.0], [61.9412, 94.0], [66.297699, 90.0], [67.920998, 97.0], [71.013802, 475.0], [73.029503, 204.0], [74.944397, 88.0], [84.822701, 111.0], [85.029503, 250.0], [89.024399, 168.0], [89.484901, 120.0], [91.458199, 127.0], [91.463097, 144.0], [101.0243, 371.0], [101.705704, 81.0], [113.024803, 215.0], [127.725998, 93.0], [128.873001, 115.0], [137.097198, 175.0], [139.113007, 145.0], [155.107697, 627.0], [161.045807, 227.0], [183.102707, 999.0], [199.097702, 446.0], [199.520493, 129.0], [238.557404, 117.0], [246.894897, 111.0], [267.107697, 508.0], [268.527588, 119.0], [287.150696, 226.0], [293.955414, 110.0], [300.984497, 119.0], [434.163788, 123.0], [479.211212, 616.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Iminodiacetic acid (delta mass: 41.9822 Da; putative annotation: N/A; putative formula: H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS307:Urine_87_Top10_NEG:scan:4257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341281", "EXTRACTSCAN": "19742", "SCANS": "19742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7900000000-bd63b14a8dada52720d7"}, "peaks": [[71.013199, 68.0], [71.013702, 84.0], [71.014297, 62.0], [85.029297, 56.0], [86.032402, 75.0], [86.033096, 85.0], [86.033897, 57.0], [88.037598, 77.0], [88.038399, 223.0], [88.039101, 527.0], [88.039902, 861.0], [88.040703, 999.0], [88.041496, 706.0], [88.042297, 378.0], [88.043098, 99.0], [111.0075, 79.0], [111.008598, 116.0], [111.009697, 104.0], [111.010803, 63.0], [112.009102, 95.0], [112.010201, 240.0], [112.011398, 397.0], [112.012497, 472.0], [112.013603, 341.0], [112.014702, 188.0], [112.0159, 54.0], [114.0177, 53.0], [114.018799, 88.0], [114.019997, 103.0], [114.021103, 72.0], [115.002098, 70.0], [115.003304, 106.0], [115.004402, 103.0], [115.0056, 65.0], [132.026199, 96.0], [132.027695, 263.0], [132.029099, 444.0], [132.030502, 549.0], [132.031998, 409.0], [132.033401, 231.0], [132.034897, 71.0], [156.001007, 82.0], [156.002899, 92.0], [156.0047, 62.0], [156.041504, 57.0], [174.011795, 62.0], [174.050003, 87.0], [174.0522, 121.0], [174.054398, 103.0], [174.056595, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 5.0151 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "115.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF22_NEG:scan:5391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341282", "EXTRACTSCAN": "19743", "SCANS": "19743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hu0-9200000000-26e27d7454ab088077d1"}, "peaks": [[51.3391, 365.0], [54.269001, 381.0], [58.691299, 427.0], [60.261799, 367.0], [71.0495, 999.0], [80.850899, 429.0], [84.489403, 431.0], [110.014999, 378.0], [115.039101, 740.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 668.371 Da; putative annotation: N/A; putative formula: C34H56N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1009.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8294:scan:332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341283", "EXTRACTSCAN": "19744", "SCANS": "19744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1921000016-7992421bfe150487782d"}, "peaks": [[74.934402, 45.0], [75.007004, 40.0], [83.049896, 40.0], [85.028999, 43.0], [89.022697, 36.0], [95.0159, 23.0], [98.840599, 21.0], [99.044899, 42.0], [101.023598, 348.0], [107.010803, 28.0], [113.022301, 202.0], [115.039703, 33.0], [119.034599, 98.0], [125.023697, 184.0], [127.037697, 23.0], [129.018906, 19.0], [131.029602, 23.0], [143.034103, 43.0], [145.047607, 41.0], [151.053696, 30.0], [155.031906, 24.0], [159.029205, 119.0], [161.042694, 204.0], [178.676102, 20.0], [178.712204, 16.0], [179.056, 413.0], [189.058197, 21.0], [203.052002, 39.0], [221.068405, 213.0], [233.066498, 17.0], [245.067703, 65.0], [263.082703, 128.0], [264.067993, 19.0], [306.080597, 15.0], [323.096405, 307.0], [341.108887, 22.0], [348.184692, 25.0], [383.111908, 38.0], [425.121704, 100.0], [485.150299, 38.0], [535.320984, 15.0], [619.343201, 22.0], [639.376587, 33.0], [640.339783, 19.0], [716.085388, 17.0], [801.433472, 180.0], [802.428772, 74.0], [963.483215, 999.0], [964.481079, 330.0], [965.49353, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 411.1375 Da; putative annotation: N/A; putative formula: C15H25NO12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341284", "EXTRACTSCAN": "19745", "SCANS": "19745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-4930000000-3e86b75d6b47d615eb8f"}, "peaks": [[50.993301, 26.0], [51.6595, 20.0], [59.013599, 322.0], [71.013702, 87.0], [78.549599, 26.0], [89.024399, 661.0], [89.400497, 22.0], [92.040703, 27.0], [92.061401, 26.0], [100.040398, 117.0], [101.024399, 331.0], [103.040298, 122.0], [111.5354, 25.0], [119.034897, 433.0], [126.573601, 30.0], [142.050797, 30.0], [144.000107, 27.0], [145.050705, 152.0], [151.884796, 24.0], [160.061707, 63.0], [163.061096, 982.0], [163.074905, 58.0], [184.321899, 23.0], [188.628998, 29.0], [220.082901, 50.0], [247.082199, 999.0], [399.863312, 29.0], [429.604187, 33.0], [545.110474, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 53.9881 Da; putative annotation: N/A; putative formula: C6H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341285", "EXTRACTSCAN": "19746", "SCANS": "19746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-d3e911907e92439ce976"}, "peaks": [[71.017197, 125.0], [78.961403, 347.0], [85.033997, 240.0], [89.0261, 999.0], [94.9245, 362.0], [96.973801, 238.0], [97.001801, 37.0], [99.008202, 111.0], [101.025398, 429.0], [113.023598, 533.0], [114.031502, 119.0], [119.037804, 122.0], [131.029999, 213.0], [131.083206, 213.0], [143.032501, 222.0], [171.079102, 49.0], [177.037903, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 101.9861 Da; putative annotation: N/A; putative formula: C5H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:4401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341286", "EXTRACTSCAN": "19747", "SCANS": "19747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-0900000000-9c7a9f45e8710a4fca63"}, "peaks": [[94.0308, 380.0], [107.048302, 62.0], [122.025703, 67.0], [122.038696, 999.0], [134.033203, 70.0], [137.071594, 529.0], [155.083099, 225.0], [165.056198, 775.0], [177.060303, 963.0], [195.076202, 168.0], [223.030701, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305185 Harmol (delta mass: 27.9906 Da; putative annotation: N/A; putative formula: CHO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:167_p7_360min_VC_UR_Claudia_r1_DDA_NEG:scan:172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341287", "EXTRACTSCAN": "19748", "SCANS": "19748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-25e8b7cbf37a3513e153"}, "peaks": [[53.7766, 14.0], [53.7887, 24.0], [53.793701, 12.0], [53.801201, 17.0], [53.808399, 23.0], [53.811699, 16.0], [53.8204, 20.0], [53.828701, 12.0], [53.833698, 18.0], [53.837002, 14.0], [53.844799, 18.0], [53.848598, 11.0], [53.858101, 12.0], [53.869701, 12.0], [53.8811, 15.0], [69.0849, 12.0], [69.1026, 15.0], [69.108398, 13.0], [69.115196, 12.0], [69.148003, 12.0], [85.377602, 12.0], [91.996803, 13.0], [154.062103, 17.0], [183.052094, 17.0], [191.917999, 12.0], [197.067596, 999.0], [200.699005, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 702.3858 Da; putative annotation: N/A; putative formula: C45H54N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.431000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341288", "EXTRACTSCAN": "19749", "SCANS": "19749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-5932000100-c014996302135eb98c9a"}, "peaks": [[71.0131, 999.0], [89.023598, 684.0], [90.9291, 337.0], [94.907898, 318.0], [101.023499, 910.0], [104.621201, 299.0], [106.583504, 299.0], [110.3918, 372.0], [110.523697, 263.0], [113.023804, 634.0], [137.992599, 310.0], [143.034698, 475.0], [181.936707, 306.0], [195.278198, 314.0], [206.352203, 314.0], [207.085999, 324.0], [209.263306, 426.0], [219.949799, 429.0], [285.802612, 313.0], [303.502686, 359.0], [317.233307, 347.0], [318.648407, 331.0], [597.924194, 402.0], [757.397583, 380.0], [775.410583, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 146.022 Da; putative annotation: N/A; putative formula: C6H10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_2_5ul:scan:1812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341289", "EXTRACTSCAN": "19750", "SCANS": "19750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mt-4942000000-b8593d1208047e5f1bf2"}, "peaks": [[62.124599, 211.0], [69.649101, 198.0], [74.278099, 203.0], [75.226196, 184.0], [87.007698, 712.0], [101.023499, 317.0], [109.549004, 258.0], [116.034103, 195.0], [127.039101, 336.0], [129.018295, 448.0], [145.013306, 999.0], [152.317398, 203.0], [157.132507, 188.0], [194.757095, 189.0], [201.040207, 235.0], [216.758896, 256.0], [216.772705, 347.0], [251.721405, 270.0], [267.072388, 498.0], [303.516602, 237.0], [331.945404, 209.0], [395.083191, 279.0], [409.946808, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Difluoro-N-[2-(1H-indol-3-yl)ethyl]benzamide (delta mass: 62.0504 Da; putative annotation: N/A; putative formula: C6H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060141:scan:4792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341290", "EXTRACTSCAN": "19751", "SCANS": "19751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0943000000-6abc667ded4e0ae50121"}, "peaks": [[112.996597, 299.0], [114.037102, 15.0], [117.036598, 15.0], [129.063095, 42.0], [131.039398, 15.0], [141.094193, 11.0], [145.1362, 98.0], [157.064499, 96.0], [165.170105, 11.0], [167.083298, 37.0], [174.991196, 309.0], [176.159897, 19.0], [180.928299, 10.0], [183.104202, 11.0], [185.083603, 999.0], [186.121002, 97.0], [187.189301, 47.0], [193.0466, 100.0], [195.2052, 16.0], [227.231995, 26.0], [235.057007, 17.0], [243.110794, 42.0], [255.239304, 10.0], [267.285187, 17.0], [281.055206, 24.0], [285.117188, 165.0], [286.157501, 29.0], [299.101593, 685.0], [300.208099, 100.0], [301.192505, 58.0], [315.2742, 66.0], [317.262299, 11.0], [318.199005, 15.0], [318.984802, 11.0], [329.178009, 56.0], [330.252197, 15.0], [343.033386, 433.0], [344.132812, 88.0], [345.208801, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 179.0581 Da; putative annotation: N/A; putative formula: C9H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:2898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341291", "EXTRACTSCAN": "19752", "SCANS": "19752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-2901000000-922d096be732236f6c51"}, "peaks": [[55.281399, 32.0], [55.885502, 30.0], [59.013199, 293.0], [63.9347, 28.0], [67.0186, 31.0], [71.013298, 375.0], [72.016701, 34.0], [72.992798, 128.0], [74.247498, 32.0], [76.145103, 31.0], [83.013397, 43.0], [85.029198, 132.0], [86.000504, 49.0], [87.008698, 264.0], [88.012001, 92.0], [89.0243, 225.0], [95.013603, 112.0], [101.024399, 117.0], [107.013702, 119.0], [113.024498, 113.0], [119.035004, 69.0], [122.053497, 37.0], [122.061401, 383.0], [123.008904, 440.0], [123.064499, 386.0], [124.016197, 38.0], [125.024597, 594.0], [129.361206, 37.0], [136.040695, 49.0], [136.076599, 107.0], [137.080399, 152.0], [139.003799, 219.0], [149.996399, 51.0], [150.056198, 840.0], [151.003998, 212.0], [151.059692, 875.0], [152.071701, 38.0], [153.074799, 39.0], [168.006897, 88.0], [169.014297, 693.0], [172.288605, 35.0], [175.061401, 46.0], [176.069901, 53.0], [177.075195, 66.0], [179.056305, 47.0], [195.084503, 55.0], [211.024902, 111.0], [271.045685, 123.0], [313.112488, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of sucrose CollisionEnergy:102040 (delta mass: 36.1643 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A7_Peach_Peach1:scan:3966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341292", "EXTRACTSCAN": "19753", "SCANS": "19753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6397000000-96cb0efb354ba28ae311"}, "peaks": [[54.794601, 63.0], [56.070702, 60.0], [59.013199, 413.0], [67.826103, 62.0], [68.995003, 115.0], [71.0131, 391.0], [82.277397, 71.0], [83.521698, 61.0], [86.988297, 78.0], [89.024498, 636.0], [92.995903, 498.0], [101.024399, 76.0], [113.023598, 124.0], [119.035004, 96.0], [130.992599, 127.0], [146.988602, 89.0], [164.994705, 87.0], [166.994797, 88.0], [178.991898, 96.0], [179.055603, 378.0], [185.001602, 133.0], [186.017807, 92.0], [200.999207, 112.0], [202.9953, 108.0], [205.007095, 95.0], [212.995804, 117.0], [215.033005, 125.0], [216.990204, 115.0], [223.000198, 97.0], [228.990097, 121.0], [233.002701, 153.0], [240.988602, 315.0], [242.988007, 134.0], [248.996597, 124.0], [250.991196, 89.0], [253.009796, 120.0], [268.986389, 415.0], [276.989807, 153.0], [288.9888, 166.0], [290.988892, 137.0], [292.983612, 583.0], [296.993713, 111.0], [316.985291, 534.0], [337.008209, 114.0], [341.110413, 999.0], [356.997894, 95.0], [376.987701, 112.0], [377.036285, 227.0], [377.0849, 387.0], [377.272491, 361.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 310.1416 Da; putative annotation: N/A; putative formula: C16H22O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_E5:scan:1107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341293", "EXTRACTSCAN": "19754", "SCANS": "19754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900010000-e50c64a11cf7929e1d23"}, "peaks": [[58.3004, 17.0], [59.852402, 23.0], [67.501503, 15.0], [71.013397, 30.0], [79.193497, 18.0], [83.013603, 26.0], [85.0289, 20.0], [90.187302, 19.0], [101.024399, 31.0], [109.672501, 19.0], [111.008797, 28.0], [121.029602, 96.0], [123.009399, 26.0], [127.0037, 30.0], [133.436905, 19.0], [138.032196, 56.0], [138.555099, 20.0], [139.040604, 22.0], [152.801697, 21.0], [153.055695, 329.0], [165.0914, 93.0], [175.322403, 23.0], [181.014496, 42.0], [182.022003, 137.0], [183.030304, 136.0], [197.045502, 999.0], [241.552597, 18.0], [259.106506, 22.0], [261.615997, 21.0], [273.468414, 18.0], [353.48761, 23.0], [418.133301, 20.0], [507.18689, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 440.1827 Da; putative annotation: N/A; putative formula: C17H32N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_D10:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341294", "EXTRACTSCAN": "19755", "SCANS": "19755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ya-6932010000-9edbd50ad50fec7fb3bf"}, "peaks": [[55.964699, 175.0], [57.034, 359.0], [59.013199, 481.0], [71.013298, 265.0], [81.954102, 200.0], [89.024002, 490.0], [98.2397, 212.0], [101.0243, 269.0], [109.914101, 232.0], [125.024002, 306.0], [161.045593, 696.0], [161.403595, 246.0], [177.393799, 256.0], [179.055695, 272.0], [188.289703, 220.0], [189.0923, 772.0], [258.855804, 220.0], [295.134308, 999.0], [323.099304, 631.0], [379.807007, 253.0], [503.040192, 253.0], [555.660889, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 398.1059 Da; putative annotation: N/A; putative formula: C12H10N14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_RC4_01_8478:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341295", "EXTRACTSCAN": "19756", "SCANS": "19756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290010000-1db30ca5485d9f4e82d9"}, "peaks": [[101.025703, 406.0], [123.0411, 199.0], [207.063004, 385.0], [221.068893, 116.0], [225.078598, 999.0], [226.102905, 121.0], [245.907104, 141.0], [265.074799, 86.0], [339.110107, 56.0], [382.405487, 46.0], [548.406189, 67.0], [548.699585, 49.0], [549.18103, 157.0], [550.191223, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 142.9378 Da; putative annotation: N/A; putative formula: C2N3O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341296", "EXTRACTSCAN": "19757", "SCANS": "19757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-b7880d92e74dd8672409"}, "peaks": [[59.013, 12.0], [68.997498, 17.0], [71.0131, 14.0], [72.008499, 27.0], [73.028801, 20.0], [101.024101, 143.0], [117.034302, 15.0], [119.050102, 203.0], [120.053398, 20.0], [121.029404, 24.0], [124.016502, 14.0], [125.0243, 62.0], [133.029495, 34.0], [135.044998, 20.0], [144.081696, 25.0], [147.044998, 174.0], [149.024307, 90.0], [149.060593, 24.0], [161.024399, 35.0], [163.003693, 46.0], [163.039993, 176.0], [164.043701, 19.0], [164.071701, 999.0], [165.055496, 70.0], [165.074905, 25.0], [168.006302, 61.0], [169.014206, 72.0], [175.039993, 40.0], [177.019196, 59.0], [179.034897, 19.0], [193.014008, 73.0], [193.050507, 63.0], [194.9935, 22.0], [203.071396, 52.0], [205.014099, 54.0], [206.082108, 22.0], [206.9935, 26.0], [207.029694, 15.0], [219.029602, 40.0], [221.009094, 102.0], [222.012207, 14.0], [230.993195, 16.0], [236.092804, 29.0], [237.040405, 29.0], [249.003998, 101.0], [250.007599, 14.0], [263.019409, 23.0], [281.030212, 47.0], [325.020294, 52.0], [325.056702, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1126.6357 Da; putative annotation: N/A; putative formula: C62H95O16P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1305.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:5182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341297", "EXTRACTSCAN": "19758", "SCANS": "19758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-7932000500-854e8de300244fad7985"}, "peaks": [[55.6292, 142.0], [59.0144, 266.0], [61.9105, 155.0], [71.014198, 448.0], [74.580299, 188.0], [79.828697, 150.0], [87.009003, 252.0], [89.024902, 601.0], [101.025101, 637.0], [113.024902, 565.0], [125.025497, 398.0], [143.036606, 223.0], [161.045898, 242.0], [170.848694, 162.0], [179.056793, 462.0], [221.066696, 208.0], [246.547104, 149.0], [277.219391, 582.0], [340.808502, 160.0], [383.122803, 352.0], [397.138885, 284.0], [559.189819, 292.0], [703.232178, 680.0], [721.250183, 999.0], [826.810913, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 386.3547 Da; putative annotation: N/A; putative formula: C27H46O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC2_p_1:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341298", "EXTRACTSCAN": "19759", "SCANS": "19759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9202500000-41d0dbadcca962f18be7"}, "peaks": [[58.3853, 170.0], [59.013802, 476.0], [71.013802, 511.0], [72.992996, 194.0], [75.009102, 270.0], [81.039299, 178.0], [85.030098, 371.0], [98.756203, 175.0], [99.916603, 169.0], [111.217796, 155.0], [122.235001, 167.0], [136.585602, 184.0], [154.966003, 170.0], [312.992401, 194.0], [350.115601, 227.0], [370.131805, 190.0], [403.360992, 305.0], [404.36441, 999.0], [491.279602, 190.0], [547.416016, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 474.2892 Da; putative annotation: N/A; putative formula: C23H38N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:8990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341299", "EXTRACTSCAN": "19760", "SCANS": "19760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0012415090-d0b44785d639f92b7fd7"}, "peaks": [[161.051804, 51.0], [171.105301, 53.0], [253.139801, 220.0], [329.227386, 204.0], [329.239105, 230.0], [371.243805, 129.0], [455.253387, 143.0], [473.272095, 325.0], [491.296997, 384.0], [533.276428, 93.0], [533.297607, 96.0], [575.322693, 129.0], [593.316101, 33.0], [653.341797, 656.0], [653.368713, 107.0], [695.343079, 146.0], [695.367004, 285.0], [755.361023, 185.0], [815.280029, 115.0], [815.382629, 722.0], [815.413879, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 69.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S063:scan:8969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341300", "EXTRACTSCAN": "19761", "SCANS": "19761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0970000000-2f474abe00fe429f33d6"}, "peaks": [[119.047501, 149.0], [124.036102, 152.0], [124.043999, 76.0], [134.059402, 237.0], [178.051605, 999.0], [243.120407, 320.0], [246.010803, 429.0], [246.029602, 588.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psychotrine (delta mass: 45.9916 Da; putative annotation: N/A; putative formula: CH2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_38:scan:41018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341301", "EXTRACTSCAN": "19762", "SCANS": "19762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900000-ec5d41fa24c8de293460"}, "peaks": [[401.246185, 335.0], [417.2388, 281.0], [417.242096, 359.0], [418.24231, 389.0], [418.707001, 163.0], [447.236908, 562.0], [448.235413, 572.0], [463.236603, 396.0], [463.2435, 213.0], [463.246887, 203.0], [463.246887, 328.0], [463.246887, 610.0], [463.250305, 999.0], [463.26059, 484.0], [463.27771, 166.0], [464.239105, 234.0], [491.246796, 281.0], [491.285492, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 106.0424 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_035:scan:1456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341302", "EXTRACTSCAN": "19763", "SCANS": "19763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9800000000-d788ec36ce6e6b1cf8f7"}, "peaks": [[57.033501, 563.0], [59.012798, 870.0], [71.013, 333.0], [72.991898, 874.0], [73.028198, 351.0], [75.0075, 319.0], [85.028, 546.0], [87.007202, 627.0], [95.049004, 239.0], [97.027802, 320.0], [102.931702, 254.0], [103.93, 516.0], [119.083702, 299.0], [121.065002, 332.0], [123.043999, 371.0], [125.059196, 368.0], [135.079697, 370.0], [137.095901, 298.0], [149.058807, 335.0], [149.095505, 999.0], [193.086502, 407.0], [274.705994, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 342.1466 Da; putative annotation: N/A; putative formula: C20H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_F12:scan:897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341303", "EXTRACTSCAN": "19764", "SCANS": "19764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9532110000-06067ccceadc3d994b18"}, "peaks": [[50.013401, 121.0], [51.752998, 119.0], [59.013199, 999.0], [69.582199, 125.0], [69.653198, 140.0], [71.013199, 641.0], [85.029198, 183.0], [87.008202, 182.0], [89.0242, 781.0], [101.024399, 198.0], [112.814301, 153.0], [118.9245, 248.0], [138.032303, 448.0], [149.508408, 156.0], [151.039993, 153.0], [153.055496, 770.0], [202.063995, 402.0], [203.070999, 251.0], [208.073196, 279.0], [233.0811, 206.0], [257.006409, 157.0], [359.150696, 539.0], [372.499695, 148.0], [373.129608, 174.0], [419.171387, 465.0], [476.292114, 197.0], [516.215393, 167.0], [551.2146, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dicoumaroyl Spermidine (delta mass: 338.1019 Da; putative annotation: N/A; putative formula: C17H14N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "774.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341304", "EXTRACTSCAN": "19765", "SCANS": "19765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0005900100-bc4cde44d033b0d05783"}, "peaks": [[119.051804, 20.0], [145.028702, 20.0], [175.039597, 49.0], [193.049194, 30.0], [290.18869, 29.0], [316.167908, 272.0], [317.171906, 11.0], [337.095306, 339.0], [338.096497, 24.0], [434.871002, 10.0], [436.227203, 999.0], [437.230499, 112.0], [440.154297, 21.0], [598.289124, 18.0], [654.268494, 27.0], [774.338013, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 294.0927 Da; putative annotation: N/A; putative formula: C15H18O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341305", "EXTRACTSCAN": "19766", "SCANS": "19766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-98e28e46a9e29f03424f"}, "peaks": [[142.070297, 185.0], [186.059006, 318.0], [191.057495, 215.0], [204.061996, 999.0], [228.094498, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 114.032 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_12:scan:514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341306", "EXTRACTSCAN": "19767", "SCANS": "19767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-9850000000-f4e83e0e99860262ce02"}, "peaks": [[52.252102, 131.0], [54.118801, 155.0], [59.013, 620.0], [60.3134, 140.0], [70.030602, 150.0], [71.012901, 346.0], [72.281799, 149.0], [72.992302, 174.0], [75.007797, 850.0], [75.271202, 136.0], [83.013, 259.0], [85.028503, 650.0], [87.008003, 391.0], [95.013, 279.0], [97.028503, 256.0], [99.008301, 181.0], [101.023499, 284.0], [102.462402, 151.0], [109.028603, 154.0], [111.007698, 423.0], [111.043999, 170.0], [113.023201, 281.0], [113.873199, 139.0], [121.028397, 146.0], [122.289902, 146.0], [123.044197, 157.0], [123.6483, 165.0], [125.0597, 154.0], [127.039398, 252.0], [129.019104, 261.0], [137.023804, 191.0], [139.003296, 379.0], [139.039505, 163.0], [143.034393, 151.0], [149.060303, 231.0], [158.114105, 151.0], [171.029495, 243.0], [199.097504, 163.0], [203.081497, 195.0], [219.567398, 668.0], [245.927795, 147.0], [247.109497, 290.0], [247.143402, 138.0], [291.066101, 249.0], [291.101013, 999.0], [291.142487, 531.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 146.9809 Da; putative annotation: N/A; putative formula: C4H5NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.LWS2_neg:scan:1883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341307", "EXTRACTSCAN": "19768", "SCANS": "19768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0900000000-68a5ce9695d58d15c0f9"}, "peaks": [[85.030701, 161.0], [108.021698, 186.0], [113.023903, 472.0], [122.037399, 324.0], [123.044502, 999.0], [128.035294, 165.0], [161.046707, 248.0], [164.071793, 234.0], [165.069901, 275.0], [167.031998, 212.0], [328.179596, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 180.041 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341308", "EXTRACTSCAN": "19769", "SCANS": "19769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2a-6920000000-d0986d981cfed9f35e36"}, "peaks": [[51.9091, 55.0], [53.652901, 70.0], [55.514099, 63.0], [56.834099, 56.0], [57.2328, 56.0], [57.419998, 53.0], [59.012199, 97.0], [61.987, 464.0], [65.443199, 64.0], [67.099297, 61.0], [67.829498, 70.0], [69.9683, 66.0], [71.012398, 378.0], [77.385902, 60.0], [77.638702, 61.0], [79.588402, 60.0], [85.027901, 143.0], [89.022797, 301.0], [91.800697, 325.0], [95.012199, 103.0], [99.007103, 120.0], [101.023003, 178.0], [109.028099, 95.0], [113.023003, 467.0], [121.028099, 207.0], [135.0439, 204.0], [137.022903, 85.0], [146.715393, 71.0], [147.347595, 66.0], [147.827499, 63.0], [150.031403, 120.0], [151.039093, 477.0], [153.054504, 342.0], [161.044693, 128.0], [179.055603, 96.0], [182.020905, 83.0], [197.044601, 999.0], [197.061096, 116.0], [239.055695, 303.0], [251.730698, 72.0], [253.071594, 726.0], [299.078003, 81.0], [300.522888, 97.0], [313.092987, 86.0], [355.107208, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 132.0524 Da; putative annotation: N/A; putative formula: C6H13O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341309", "EXTRACTSCAN": "19770", "SCANS": "19770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-72c6624c4817bd4c08bb"}, "peaks": [[117.035004, 48.0], [134.037994, 602.0], [149.046402, 35.0], [149.061798, 110.0], [178.028107, 10.0], [193.034897, 21.0], [193.051498, 999.0], [282.053406, 13.0], [325.076508, 17.0], [325.184814, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 78.0239 Da; putative annotation: N/A; putative formula: C4H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_3wk_4_of_4_MeOHExt__Run27:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341310", "EXTRACTSCAN": "19771", "SCANS": "19771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9840000000-dcaa1b748860b28e322d"}, "peaks": [[59.012402, 429.0], [60.019402, 10.0], [75.007301, 13.0], [81.704803, 11.0], [83.803299, 10.0], [91.400002, 11.0], [93.645103, 12.0], [95.023598, 999.0], [96.026802, 17.0], [101.023499, 16.0], [108.163101, 13.0], [109.039299, 24.0], [123.007698, 12.0], [139.0495, 16.0], [149.034607, 399.0], [150.0383, 19.0], [151.050705, 83.0], [167.045197, 368.0], [169.061203, 12.0], [179.045395, 65.0], [193.449707, 12.0], [194.511703, 12.0], [197.038193, 15.0], [197.056305, 397.0], [213.112793, 44.0], [213.149796, 21.0], [215.304398, 13.0], [216.363403, 12.0], [230.985107, 11.0], [256.235992, 302.0], [257.032196, 48.0], [257.069214, 14.0], [257.102692, 79.0], [257.139587, 17.0], [257.176514, 114.0], [257.201691, 12.0], [257.212189, 14.0], [257.23941, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 462.1785 Da; putative annotation: N/A; putative formula: C18H30N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22MINUS_NEG:scan:1218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341311", "EXTRACTSCAN": "19772", "SCANS": "19772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-6903000000-1589ffa8f3f8176a33fe"}, "peaks": [[55.132198, 134.0], [59.013699, 323.0], [71.013702, 147.0], [89.024696, 300.0], [93.014801, 137.0], [94.701797, 119.0], [101.024597, 350.0], [149.046295, 205.0], [191.056, 999.0], [331.242706, 119.0], [365.172791, 406.0], [407.190704, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 428.3298 Da; putative annotation: N/A; putative formula: C29H40N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096913_n:scan:2309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341312", "EXTRACTSCAN": "19773", "SCANS": "19773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9610000000-01417c74678a1196084e"}, "peaks": [[59.012299, 830.0], [66.656601, 202.0], [71.012299, 714.0], [71.815002, 195.0], [77.588997, 215.0], [78.957603, 360.0], [80.988602, 225.0], [89.022903, 999.0], [99.007301, 254.0], [101.861099, 201.0], [113.023102, 560.0], [119.033798, 380.0], [125.095497, 264.0], [157.583405, 216.0], [171.102203, 359.0], [178.666504, 254.0], [179.054001, 484.0], [218.336105, 223.0], [222.874496, 314.0], [285.017914, 250.0], [458.241608, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 326.1363 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T2-3-E130_IR002_144:scan:2282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341313", "EXTRACTSCAN": "19774", "SCANS": "19774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9800000000-9cd88dd44ce0b0433dc6"}, "peaks": [[51.232201, 109.0], [55.6082, 110.0], [59.0121, 757.0], [71.0121, 999.0], [73.027901, 168.0], [79.222298, 122.0], [85.027702, 494.0], [100.665901, 123.0], [101.022697, 199.0], [101.055901, 112.0], [103.623398, 130.0], [103.629997, 136.0], [104.892502, 127.0], [119.092102, 109.0], [119.991997, 121.0], [123.910202, 121.0], [146.569305, 129.0], [166.062607, 604.0], [181.085999, 569.0], [191.618393, 125.0], [290.348206, 129.0], [343.138702, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-.alpha.-Kainic acid (delta mass: 25.9765 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_41_st2a_Amb_3h_5ul_ddms2:scan:3557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341314", "EXTRACTSCAN": "19775", "SCANS": "19775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-504bfaac4368e39b1366"}, "peaks": [[72.007896, 10.0], [110.096298, 28.0], [128.070496, 59.0], [130.086105, 14.0], [154.086197, 34.0], [156.065598, 18.0], [176.068207, 128.0], [194.078903, 999.0], [212.089493, 268.0], [220.077103, 16.0], [238.069107, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 592.3601 Da; putative annotation: N/A; putative formula: C38H48N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341315", "EXTRACTSCAN": "19776", "SCANS": "19776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5600202900-3b845b17d49436d985a6"}, "peaks": [[55.017601, 11.0], [59.012798, 54.0], [71.012703, 190.0], [73.028397, 105.0], [83.012398, 27.0], [85.028397, 113.0], [87.0075, 16.0], [89.023003, 35.0], [97.006302, 14.0], [99.007896, 58.0], [101.0233, 283.0], [111.007401, 26.0], [112.984001, 11.0], [113.023399, 157.0], [131.033401, 10.0], [141.018707, 12.0], [143.033707, 33.0], [159.029007, 37.0], [161.044601, 152.0], [170.291504, 11.0], [192.5952, 11.0], [193.534393, 11.0], [447.312286, 305.0], [453.814301, 13.0], [609.36438, 239.0], [755.422913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol (delta mass: 16.0195 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_45:scan:4452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341316", "EXTRACTSCAN": "19777", "SCANS": "19777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0917000000-b5efa1d1079507571c4c"}, "peaks": [[183.013596, 725.0], [197.022705, 999.0], [198.034195, 771.0], [226.065598, 324.0], [323.171112, 292.0], [339.193909, 278.0], [339.196899, 452.0], [339.196899, 725.0], [339.214386, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 476.1452 Da; putative annotation: N/A; putative formula: C23H30N2O3P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341317", "EXTRACTSCAN": "19778", "SCANS": "19778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005i-4900000000-86f1a452aa413a79da41"}, "peaks": [[50.8974, 241.0], [59.012901, 487.0], [89.0233, 551.0], [95.7677, 220.0], [101.023804, 433.0], [113.023399, 436.0], [128.034302, 999.0], [131.033997, 436.0], [131.070602, 312.0], [169.558304, 238.0], [185.031494, 259.0], [227.740601, 276.0], [317.150604, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 519.5022 Da; putative annotation: N/A; putative formula: C34H65NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:16744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341318", "EXTRACTSCAN": "19779", "SCANS": "19779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9070000600-f514ee485dbeeba9d0f4"}, "peaks": [[78.957802, 999.0], [96.968399, 205.0], [96.974403, 12.0], [110.9748, 11.0], [223.0009, 13.0], [241.011597, 677.0], [259.022491, 253.0], [259.049011, 17.0], [598.461426, 11.0], [616.471619, 22.0], [778.524414, 839.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 212.0453 Da; putative annotation: N/A; putative formula: C2H4N12O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098462_n:scan:752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341319", "EXTRACTSCAN": "19780", "SCANS": "19780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-5942300000-47140d060090b7ce6e41"}, "peaks": [[57.0331, 285.0], [58.573299, 89.0], [59.012402, 217.0], [64.9403, 90.0], [71.012199, 348.0], [85.028099, 114.0], [87.006897, 104.0], [89.023003, 307.0], [99.0438, 407.0], [101.023201, 212.0], [113.023102, 148.0], [121.340103, 109.0], [124.015503, 138.0], [125.023102, 298.0], [131.070007, 105.0], [138.031296, 548.0], [139.038696, 940.0], [151.319305, 120.0], [161.044998, 216.0], [183.0271, 355.0], [222.136902, 120.0], [225.037506, 435.0], [239.056396, 155.0], [283.083099, 489.0], [293.087494, 258.0], [323.0755, 570.0], [365.087006, 233.0], [407.097412, 148.0], [467.118195, 999.0], [467.181793, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-1,3-Benzodiazole-5-carbaldehyde (delta mass: 44.0363 Da; putative annotation: N/A; putative formula: CH4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:4259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341320", "EXTRACTSCAN": "19781", "SCANS": "19781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-cd001daf98e14793fe40"}, "peaks": [[72.991898, 21.0], [73.027901, 29.0], [79.956001, 48.0], [81.044403, 22.0], [82.039703, 36.0], [83.023804, 26.0], [85.028, 28.0], [87.007301, 46.0], [91.028801, 68.0], [94.028198, 24.0], [95.023598, 23.0], [99.0438, 101.0], [99.080101, 225.0], [101.023399, 21.0], [106.039803, 70.0], [107.023804, 41.0], [109.028198, 412.0], [109.039497, 35.0], [115.038696, 304.0], [118.039902, 67.0], [119.024002, 32.0], [120.018402, 28.0], [120.055199, 46.0], [121.039597, 58.0], [127.038399, 28.0], [127.0755, 104.0], [129.054092, 34.0], [130.039902, 34.0], [132.055405, 30.0], [134.034805, 29.0], [135.018707, 32.0], [135.055298, 52.0], [143.034103, 26.0], [144.044296, 129.0], [144.054703, 32.0], [144.9216, 61.0], [145.048004, 999.0], [146.034302, 24.0], [147.055603, 35.0], [147.066498, 76.0], [148.050903, 71.0], [149.057693, 30.0], [162.029907, 26.0], [162.066101, 88.0], [171.0289, 27.0], [171.066101, 22.0], [188.985901, 96.0], [189.039597, 38.0], [189.055405, 106.0], [189.076401, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 158.0505 Da; putative annotation: N/A; putative formula: C7H11O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341321", "EXTRACTSCAN": "19782", "SCANS": "19782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugj-9410300000-f6c1c101d24577466638"}, "peaks": [[50.2159, 41.0], [57.033501, 59.0], [59.012798, 88.0], [71.012901, 127.0], [72.992104, 139.0], [73.028503, 69.0], [78.917702, 44.0], [78.958099, 573.0], [78.984901, 79.0], [79.956299, 95.0], [80.964203, 640.0], [85.028503, 129.0], [87.007797, 194.0], [91.945702, 41.0], [94.979797, 138.0], [94.989197, 53.0], [96.959099, 474.0], [96.968597, 152.0], [97.028603, 79.0], [99.924698, 59.0], [101.023399, 131.0], [103.079697, 55.0], [103.919403, 80.0], [106.979698, 42.0], [110.023804, 44.0], [111.008102, 39.0], [111.044197, 77.0], [112.039803, 46.0], [113.023499, 176.0], [116.927597, 112.0], [125.023499, 113.0], [126.055199, 49.0], [127.039101, 83.0], [128.034607, 59.0], [129.0186, 69.0], [134.975098, 57.0], [138.476593, 41.0], [148.990494, 127.0], [152.985794, 97.0], [161.059494, 41.0], [164.985794, 218.0], [206.996201, 58.0], [210.247696, 82.0], [225.007294, 305.0], [371.823212, 44.0], [375.235596, 41.0], [399.093414, 47.0], [400.091797, 58.0], [401.076813, 999.0], [401.109314, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 500.1761 Da; putative annotation: N/A; putative formula: C21H40O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250ML_2NEG2:scan:181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341322", "EXTRACTSCAN": "19783", "SCANS": "19783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-9802020010-03916bb1eeec3108afaf"}, "peaks": [[59.012699, 377.0], [71.013, 394.0], [71.259804, 119.0], [72.213203, 144.0], [77.654404, 138.0], [79.931396, 121.0], [85.028397, 258.0], [89.023499, 308.0], [92.331299, 139.0], [101.023399, 306.0], [104.975304, 118.0], [113.023201, 999.0], [113.416603, 136.0], [161.044601, 197.0], [193.071198, 186.0], [273.749695, 139.0], [303.140686, 410.0], [377.230591, 145.0], [516.039185, 140.0], [517.175293, 206.0], [544.017517, 139.0], [602.212219, 135.0], [841.288879, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 188.1546 Da; putative annotation: N/A; putative formula: C8H21N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:1385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341323", "EXTRACTSCAN": "19784", "SCANS": "19784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9400000000-eecf57202616cb1e270b"}, "peaks": [[57.033901, 124.0], [57.034302, 110.0], [59.013, 113.0], [59.013401, 145.0], [59.013901, 111.0], [71.012299, 266.0], [71.012901, 474.0], [71.013397, 641.0], [71.014, 522.0], [71.014603, 310.0], [71.015099, 114.0], [72.991402, 138.0], [72.991997, 274.0], [72.992599, 409.0], [72.993202, 381.0], [72.993797, 238.0], [72.994301, 106.0], [75.007599, 109.0], [75.008202, 168.0], [75.008797, 166.0], [85.027702, 230.0], [85.028397, 448.0], [85.029099, 662.0], [85.0299, 607.0], [85.030602, 378.0], [85.031403, 167.0], [87.0084, 133.0], [87.009102, 135.0], [95.012802, 181.0], [95.013702, 238.0], [95.014603, 186.0], [95.015503, 109.0], [99.007004, 121.0], [99.008003, 202.0], [99.008904, 232.0], [99.009804, 163.0], [113.021599, 317.0], [113.022697, 651.0], [113.023903, 999.0], [113.025002, 972.0], [113.026199, 621.0], [113.027298, 294.0], [159.116898, 161.0], [159.118805, 158.0], [193.031006, 112.0], [193.033493, 185.0], [193.036102, 210.0], [193.038605, 146.0], [235.132599, 138.0], [235.136002, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 51.9646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA1_C18neg:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341324", "EXTRACTSCAN": "19785", "SCANS": "19785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7900000000-fe14847a11c988536310"}, "peaks": [[57.033199, 18.0], [59.012501, 261.0], [61.987, 59.0], [71.012398, 137.0], [72.9916, 47.0], [73.028099, 27.0], [75.007301, 103.0], [78.957497, 85.0], [80.963898, 16.0], [81.033096, 29.0], [83.012299, 51.0], [85.028, 250.0], [86.031403, 16.0], [87.007301, 73.0], [89.022903, 314.0], [92.926598, 259.0], [92.932404, 17.0], [94.923599, 154.0], [96.007797, 18.0], [96.958603, 206.0], [96.968201, 32.0], [97.028198, 62.0], [99.007202, 36.0], [101.022903, 80.0], [103.002098, 20.0], [103.020699, 21.0], [113.023102, 35.0], [113.034302, 80.0], [115.002098, 131.0], [119.033501, 42.0], [124.005997, 61.0], [129.018204, 50.0], [131.033707, 146.0], [135.028503, 81.0], [142.060806, 26.0], [145.097305, 18.0], [147.045807, 21.0], [154.011307, 24.0], [161.044403, 421.0], [162.048096, 31.0], [165.039597, 36.0], [175.023804, 242.0], [176.899796, 29.0], [179.055206, 999.0], [180.059296, 65.0], [191.055099, 108.0], [193.035706, 17.0], [195.050705, 83.0], [237.014893, 16.0], [243.017105, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 422.1594 Da; putative annotation: N/A; putative formula: C24H29N2O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341325", "EXTRACTSCAN": "19786", "SCANS": "19786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0779200000-22cf026f639b784d9d1d"}, "peaks": [[91.053703, 13.0], [127.050003, 41.0], [134.036102, 79.0], [137.022903, 13.0], [140.021606, 104.0], [149.059692, 49.0], [155.045197, 378.0], [161.034607, 12.0], [169.039902, 13.0], [176.070908, 11.0], [178.026199, 87.0], [193.049896, 345.0], [221.060806, 11.0], [225.054703, 12.0], [229.098206, 18.0], [237.055298, 12.0], [239.071396, 64.0], [247.1082, 14.0], [249.055405, 37.0], [250.0634, 14.0], [266.057892, 14.0], [267.066406, 492.0], [281.081696, 26.0], [282.089813, 214.0], [297.11319, 162.0], [298.08551, 14.0], [308.068787, 11.0], [311.056305, 69.0], [313.107788, 21.0], [323.092712, 12.0], [326.079712, 232.0], [327.217407, 29.0], [341.102997, 999.0], [421.151886, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 180.02 Da; putative annotation: N/A; putative formula: C6H5N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A5M_NEG_MS2_rep3:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341326", "EXTRACTSCAN": "19787", "SCANS": "19787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pkm-9514000000-0d1cc262cc74d8262565"}, "peaks": [[56.162701, 189.0], [59.012402, 548.0], [60.66, 190.0], [71.012299, 870.0], [72.991501, 207.0], [78.957497, 792.0], [80.963501, 205.0], [83.012199, 233.0], [85.027901, 296.0], [87.007401, 999.0], [87.3153, 196.0], [87.910599, 194.0], [89.022903, 352.0], [96.958702, 895.0], [96.968201, 234.0], [97.027901, 203.0], [98.0597, 325.0], [100.039101, 690.0], [101.023201, 583.0], [103.019203, 182.0], [112.984802, 318.0], [113.023102, 358.0], [126.055298, 274.0], [126.903397, 251.0], [140.034103, 194.0], [143.0336, 219.0], [144.043701, 205.0], [161.045105, 296.0], [170.046005, 499.0], [193.071594, 268.0], [211.0009, 486.0], [240.0009, 204.0], [256.075897, 176.0], [293.528992, 207.0], [307.151398, 249.0], [323.095215, 204.0], [355.123901, 986.0], [391.075012, 698.0], [391.119507, 755.0], [391.171387, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 179.1446 Da; putative annotation: N/A; putative formula: H13N13O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:KA-3-pos:scan:4206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341327", "EXTRACTSCAN": "19788", "SCANS": "19788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-8930000000-d6752e47fc35a974b436"}, "peaks": [[59.013699, 126.0], [61.9883, 50.0], [71.013901, 78.0], [87.008797, 145.0], [88.0121, 56.0], [88.040398, 640.0], [89.024399, 999.0], [92.928001, 39.0], [94.925201, 49.0], [96.922302, 54.0], [96.969597, 189.0], [101.024498, 101.0], [102.957001, 193.0], [113.024597, 77.0], [114.056099, 48.0], [115.003601, 57.0], [116.0718, 57.0], [119.034897, 99.0], [130.087494, 56.0], [131.046097, 242.0], [131.983505, 178.0], [132.030304, 622.0], [132.049606, 60.0], [136.034698, 37.0], [140.011993, 72.0], [142.012299, 41.0], [146.046097, 52.0], [148.0504, 43.0], [154.012405, 55.0], [171.006302, 93.0], [179.056503, 52.0], [184.001999, 371.0], [184.059692, 32.0], [195.992401, 39.0], [199.968307, 36.0], [212.587997, 92.0], [212.594604, 52.0], [221.999603, 36.0], [222.098206, 38.0], [223.134094, 125.0], [224.043106, 37.0], [238.117401, 29.0], [241.217407, 30.0], [268.03299, 54.0], [268.076599, 86.0], [268.147308, 225.0], [268.155487, 56.0], [268.163788, 30.0], [268.200287, 30.0], [268.236603, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 114.0226 Da; putative annotation: N/A; putative formula: C7H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341328", "EXTRACTSCAN": "19789", "SCANS": "19789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-5908060000-8ae04df7562652ef9d24"}, "peaks": [[53.096699, 12.0], [56.715099, 11.0], [71.014, 22.0], [75.008904, 33.0], [78.529602, 11.0], [82.234299, 11.0], [85.0299, 334.0], [86.033302, 68.0], [87.008797, 36.0], [87.033897, 19.0], [93.001404, 12.0], [95.014397, 139.0], [96.017502, 28.0], [99.009201, 105.0], [100.012299, 34.0], [101.013496, 16.0], [103.003899, 42.0], [113.025002, 678.0], [114.028297, 187.0], [115.003899, 22.0], [115.028999, 81.0], [117.019699, 38.0], [129.019897, 39.0], [130.023804, 12.0], [157.015503, 17.0], [162.0569, 18.0], [173.6763, 12.0], [175.026001, 107.0], [176.0289, 56.0], [177.030197, 21.0], [230.350906, 12.0], [240.8685, 13.0], [273.435303, 14.0], [281.049591, 12.0], [282.076599, 13.0], [283.081299, 12.0], [311.116486, 20.0], [312.124115, 31.0], [313.127289, 16.0], [317.710297, 17.0], [339.149902, 96.0], [340.155792, 208.0], [341.158905, 289.0], [342.163605, 264.0], [368.189209, 62.0], [369.192688, 78.0], [370.195007, 181.0], [508.448486, 13.0], [528.216125, 20.0], [546.228882, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 814.3359 Da; putative annotation: N/A; putative formula: C42H50N6O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent5:scan:6678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341329", "EXTRACTSCAN": "19790", "SCANS": "19790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-5900000051-9bc90a0daae5da98bcae"}, "peaks": [[71.012199, 145.0], [72.991302, 255.0], [85.028, 96.0], [89.022499, 50.0], [92.189102, 129.0], [93.738503, 24.0], [93.9319, 51.0], [94.910698, 26.0], [99.007103, 47.0], [103.002098, 25.0], [105.017502, 32.0], [112.0149, 43.0], [113.022797, 346.0], [131.033401, 46.0], [133.012802, 145.0], [133.0215, 28.0], [139.0, 35.0], [144.433807, 25.0], [153.014801, 38.0], [154.362198, 25.0], [154.994705, 388.0], [157.146805, 28.0], [166.994598, 71.0], [175.023804, 42.0], [177.0392, 38.0], [193.033997, 278.0], [205.034302, 33.0], [251.448898, 28.0], [423.292389, 59.0], [639.312317, 41.0], [683.31189, 31.0], [845.35791, 999.0], [845.484314, 19.0], [857.358521, 70.0], [901.342773, 296.0], [963.380615, 57.0], [1007.368713, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 799.4864 Da; putative annotation: N/A; putative formula: C58H61N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "960.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G2_RG2_01_8500:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341330", "EXTRACTSCAN": "19791", "SCANS": "19791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900010125-b4a791d49c498b2b3093"}, "peaks": [[71.013, 49.0], [73.031601, 35.0], [80.793602, 26.0], [85.029602, 171.0], [85.652901, 31.0], [87.007401, 26.0], [89.028397, 67.0], [95.014801, 25.0], [96.957802, 30.0], [99.007004, 43.0], [101.025497, 351.0], [113.026299, 339.0], [114.025299, 30.0], [121.028999, 199.0], [129.026093, 30.0], [131.034897, 188.0], [132.040802, 57.0], [143.0327, 94.0], [144.055298, 32.0], [159.030304, 124.0], [161.044693, 726.0], [162.048294, 135.0], [172.938507, 23.0], [179.056, 91.0], [203.928497, 32.0], [222.901703, 27.0], [240.877899, 28.0], [281.937012, 57.0], [411.982391, 33.0], [430.940796, 33.0], [431.960602, 26.0], [432.177612, 28.0], [523.95697, 65.0], [541.429871, 29.0], [543.952576, 90.0], [544.959229, 41.0], [557.952087, 24.0], [578.979004, 32.0], [751.436523, 133.0], [751.492981, 42.0], [752.460693, 35.0], [765.960083, 55.0], [785.980286, 61.0], [805.981873, 381.0], [806.98877, 142.0], [807.981079, 24.0], [911.620117, 24.0], [913.498474, 999.0], [914.503723, 440.0], [915.524719, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALBUTAMOL (delta mass: 62.0366 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341331", "EXTRACTSCAN": "19792", "SCANS": "19792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uej-1293000000-a1da4fb6cb830b251fed"}, "peaks": [[70.028503, 11.0], [71.048798, 20.0], [72.044098, 40.0], [85.028198, 19.0], [98.0233, 273.0], [99.007401, 28.0], [99.043503, 13.0], [111.0802, 21.0], [114.054703, 17.0], [116.049202, 12.0], [116.070297, 24.0], [118.031403, 15.0], [125.095398, 19.0], [130.086197, 34.0], [140.106903, 13.0], [146.059799, 14.0], [156.138107, 13.0], [168.138306, 81.0], [170.154297, 46.0], [174.055603, 14.0], [180.138596, 77.0], [183.076401, 18.0], [185.165405, 16.0], [194.154205, 13.0], [196.095596, 33.0], [196.133698, 245.0], [198.148895, 14.0], [198.975693, 76.0], [206.117798, 22.0], [210.148193, 45.0], [212.1651, 80.0], [213.064194, 27.0], [224.128906, 323.0], [238.144608, 795.0], [240.085999, 29.0], [240.987198, 89.0], [241.0569, 61.0], [246.149796, 29.0], [254.176498, 51.0], [256.010986, 29.0], [256.079193, 11.0], [264.160492, 275.0], [282.171112, 741.0], [300.069092, 26.0], [300.181885, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_G4:scan:126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341332", "EXTRACTSCAN": "19793", "SCANS": "19793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9640000000-412b2d279cde4bcd7e11"}, "peaks": [[52.675301, 147.0], [56.790798, 128.0], [57.0341, 298.0], [59.013302, 999.0], [67.063004, 140.0], [71.013397, 312.0], [71.049797, 177.0], [73.029198, 159.0], [76.125397, 148.0], [83.050102, 192.0], [85.029503, 373.0], [97.066002, 170.0], [98.913696, 146.0], [101.643799, 164.0], [111.045799, 145.0], [115.040802, 257.0], [123.045403, 153.0], [125.061302, 215.0], [129.055695, 151.0], [141.093307, 260.0], [144.960495, 189.0], [145.051193, 204.0], [167.108002, 344.0], [185.118698, 346.0], [200.952805, 200.0], [211.098801, 308.0], [229.017807, 194.0], [229.108307, 896.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 27.9956 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "117.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine19_Top10_NEG:scan:3625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341333", "EXTRACTSCAN": "19794", "SCANS": "19794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9300000000-f66ca257841c98f40dd3"}, "peaks": [[58.004902, 136.0], [58.005299, 164.0], [58.005699, 143.0], [59.0121, 138.0], [59.012501, 378.0], [59.013, 638.0], [59.013401, 798.0], [59.013802, 594.0], [59.014301, 330.0], [71.012398, 227.0], [71.012901, 377.0], [71.013496, 460.0], [71.014099, 329.0], [71.014603, 169.0], [72.9916, 267.0], [72.992104, 483.0], [72.992699, 667.0], [72.993301, 546.0], [72.993896, 316.0], [72.994499, 100.0], [73.028198, 142.0], [73.028801, 297.0], [73.029404, 324.0], [73.0299, 211.0], [74.022697, 125.0], [74.0233, 355.0], [74.023903, 647.0], [74.024498, 918.0], [74.025101, 811.0], [74.025703, 488.0], [74.026299, 188.0], [89.024101, 91.0], [99.924698, 159.0], [99.925598, 200.0], [99.926498, 178.0], [99.927498, 111.0], [116.926399, 106.0], [116.927597, 138.0], [116.928802, 106.0], [116.930603, 148.0], [116.931801, 208.0], [116.932999, 488.0], [116.934196, 827.0], [116.935402, 999.0], [116.9366, 696.0], [116.937798, 351.0], [117.017601, 92.0], [117.018799, 93.0], [117.056, 100.0], [117.057198, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 102.7298 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.802000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6580:FRAG_NEG_1612:scan:2251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341334", "EXTRACTSCAN": "19795", "SCANS": "19795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-7900000000-7d5b576dd14308beb606"}, "peaks": [[55.0182, 166.0], [57.033798, 134.0], [59.012901, 167.0], [59.013401, 233.0], [59.013802, 196.0], [69.0336, 129.0], [69.034203, 146.0], [71.011803, 161.0], [71.012398, 440.0], [71.012901, 756.0], [71.013496, 999.0], [71.014099, 794.0], [71.014603, 461.0], [71.015198, 141.0], [72.992401, 129.0], [72.992996, 129.0], [73.028099, 226.0], [73.028702, 384.0], [73.029297, 483.0], [73.0299, 359.0], [73.030502, 198.0], [85.028099, 185.0], [85.028801, 311.0], [85.029503, 385.0], [85.030296, 283.0], [85.030998, 155.0], [97.029099, 148.0], [101.0214, 153.0], [101.0224, 425.0], [101.0233, 717.0], [101.0243, 903.0], [101.025299, 683.0], [101.026199, 390.0], [114.9328, 173.0], [114.933899, 441.0], [114.935097, 730.0], [114.936302, 860.0], [114.937401, 618.0], [114.938599, 340.0], [163.055603, 162.0], [163.057602, 428.0], [163.059601, 715.0], [163.061493, 851.0], [163.063507, 613.0], [163.065506, 337.0], [283.114502, 146.0], [283.118988, 167.0], [283.260193, 173.0], [283.264709, 234.0], [283.269196, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 182.0944 Da; putative annotation: N/A; putative formula: C10H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_B2:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341335", "EXTRACTSCAN": "19796", "SCANS": "19796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-8911000000-e25713c87f53fa4f2f18"}, "peaks": [[57.034, 138.0], [58.338501, 76.0], [59.013199, 425.0], [71.013397, 168.0], [72.992599, 118.0], [73.029099, 167.0], [74.754097, 84.0], [81.034203, 139.0], [85.029297, 217.0], [87.044899, 217.0], [97.029701, 173.0], [99.0448, 213.0], [113.024498, 168.0], [115.039597, 609.0], [125.061203, 136.0], [153.020294, 123.0], [153.055801, 999.0], [178.929993, 116.0], [209.118393, 112.0], [255.123199, 110.0], [271.155914, 145.0], [315.145691, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 35.0369 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:3788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341336", "EXTRACTSCAN": "19797", "SCANS": "19797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0970000000-be9750804663dbabcc0b"}, "peaks": [[98.022797, 94.0], [113.034302, 152.0], [136.079895, 111.0], [145.100494, 917.0], [199.105896, 403.0], [225.084106, 999.0], [243.101303, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 100.0235 Da; putative annotation: N/A; putative formula: C2H4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RM_BESC-133-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run963:scan:1037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341337", "EXTRACTSCAN": "19798", "SCANS": "19798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7229000000-df84921b4ab93f9ccc7d"}, "peaks": [[59.013699, 391.0], [59.015499, 19.0], [60.017101, 75.0], [71.013702, 118.0], [72.017097, 30.0], [83.013901, 11.0], [85.029503, 44.0], [86.032799, 17.0], [89.024399, 131.0], [90.027802, 39.0], [95.013802, 17.0], [101.024399, 64.0], [102.027802, 39.0], [113.024498, 51.0], [114.027901, 34.0], [119.035103, 73.0], [120.038399, 32.0], [173.500793, 11.0], [202.078796, 241.0], [202.095901, 47.0], [202.100403, 30.0], [202.107697, 15.0], [320.106995, 999.0], [320.125305, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 882.4993 Da; putative annotation: N/A; putative formula: C47H70N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1061.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341338", "EXTRACTSCAN": "19799", "SCANS": "19799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4900000010-ae320a27a5abeef2a205"}, "peaks": [[83.012802, 58.0], [85.028397, 274.0], [87.007797, 56.0], [89.016701, 13.0], [89.023399, 822.0], [89.028702, 19.0], [95.012802, 135.0], [97.028099, 57.0], [99.007599, 23.0], [99.943901, 25.0], [101.015602, 13.0], [101.023399, 543.0], [101.029503, 10.0], [101.031097, 19.0], [113.013802, 13.0], [113.023399, 999.0], [113.0308, 19.0], [119.033897, 161.0], [125.023598, 74.0], [131.034103, 98.0], [137.023407, 17.0], [142.026306, 98.0], [143.034195, 246.0], [149.044998, 75.0], [155.033905, 14.0], [161.0448, 475.0], [161.055801, 12.0], [161.059998, 20.0], [167.034195, 13.0], [179.055603, 291.0], [185.044403, 14.0], [218.602707, 56.0], [218.628799, 17.0], [221.1548, 53.0], [236.104996, 60.0], [293.174713, 10.0], [303.149902, 18.0], [346.601196, 11.0], [443.3526, 21.0], [539.377319, 65.0], [719.434326, 20.0], [737.450073, 109.0], [749.449219, 50.0], [767.459595, 33.0], [899.50293, 540.0], [1061.548096, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 460.1576 Da; putative annotation: N/A; putative formula: C18H24N10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_76LM_BESC-866-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run175:scan:2397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341339", "EXTRACTSCAN": "19800", "SCANS": "19800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0809000000-a69ec237faa42709a476"}, "peaks": [[119.050102, 110.0], [155.034897, 13.0], [163.0401, 599.0], [173.045303, 90.0], [191.056107, 155.0], [337.092896, 999.0], [459.154205, 36.0], [797.248718, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 159.133 Da; putative annotation: N/A; putative formula: C3H13N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:C18_RH2O_NEG_1b:scan:1521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341340", "EXTRACTSCAN": "19801", "SCANS": "19801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-2289000000-3ec63d42573d538a8d2a"}, "peaks": [[59.012901, 231.0], [62.9757, 158.0], [71.012802, 194.0], [197.002899, 482.0], [207.008301, 161.0], [218.031998, 927.0], [224.582306, 151.0], [271.172394, 176.0], [289.143494, 188.0], [289.181305, 175.0], [315.160706, 216.0], [333.173187, 234.0], [376.744904, 210.0], [377.077789, 225.0], [377.159912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 160.0531 Da; putative annotation: N/A; putative formula: C3H8N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095318:HC05_Arcopilus:scan:838758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341341", "EXTRACTSCAN": "19802", "SCANS": "19802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0303-2291000000-da516a75cd54516ecad2"}, "peaks": [[58.976501, 64.0], [59.433899, 146.0], [68.9981, 999.0], [137.024307, 155.0], [142.498398, 84.0], [159.045807, 286.0], [165.263, 50.0], [167.049301, 155.0], [175.038895, 243.0], [177.020096, 87.0], [177.259506, 44.0], [207.141693, 115.0], [209.121002, 70.0], [213.405396, 19.0], [217.088806, 87.0], [223.074097, 308.0], [224.076508, 106.0], [225.053802, 297.0], [226.0625, 92.0], [227.076401, 19.0], [228.072098, 106.0], [229.185104, 72.0], [240.042007, 202.0], [241.091293, 402.0], [242.0047, 197.0], [243.065598, 490.0], [251.068604, 161.0], [253.057404, 38.0], [255.062103, 65.0], [269.080414, 233.0], [270.085602, 693.0], [270.152802, 31.0], [285.081696, 74.0], [313.072388, 674.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 110.0737 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_1:scan:609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341342", "EXTRACTSCAN": "19803", "SCANS": "19803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lkj-9111000000-7045c0dcc43a77cebcd9"}, "peaks": [[56.4688, 237.0], [57.033501, 316.0], [57.602798, 246.0], [59.012798, 751.0], [71.012802, 420.0], [73.028503, 399.0], [75.007896, 246.0], [80.963898, 416.0], [85.028603, 612.0], [97.0289, 508.0], [99.008102, 360.0], [99.044701, 450.0], [109.065201, 359.0], [111.044403, 242.0], [117.691803, 227.0], [219.671997, 999.0], [303.0961, 382.0], [303.141602, 405.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040\"\" (delta mass: 46.0185 Da; putative annotation: N/A; putative formula: H2N2O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC10:scan:10169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341343", "EXTRACTSCAN": "19804", "SCANS": "19804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0609000000-2d47ae17e72fb0035ba6"}, "peaks": [[113.973701, 78.0], [120.040604, 674.0], [161.037903, 883.0], [161.044006, 387.0], [292.4552, 78.0], [340.997711, 326.0], [341.079895, 596.0], [341.106293, 496.0], [341.106293, 999.0], [342.116608, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Fucitol (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:3906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341344", "EXTRACTSCAN": "19805", "SCANS": "19805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abs-9400000000-0cc7ad37f1c06cf6e2f1"}, "peaks": [[41.001801, 250.0], [43.017502, 500.0], [43.754398, 214.0], [44.867699, 214.0], [44.9977, 250.0], [51.031601, 214.0], [53.034698, 214.0], [55.018002, 250.0], [57.0303, 500.0], [57.972401, 250.0], [58.736698, 214.0], [59.0107, 999.0], [66.004799, 214.0], [69.033699, 500.0], [71.011703, 500.0], [73.024902, 749.0], [74.019096, 214.0], [79.014603, 250.0], [81.033699, 214.0], [83.012901, 250.0], [85.025101, 999.0], [85.999802, 250.0], [87.000999, 500.0], [87.159698, 214.0], [88.012001, 214.0], [95.014, 250.0], [97.028702, 500.0], [99.003098, 749.0], [101.025597, 250.0], [111.001701, 250.0], [112.013802, 250.0], [113.024597, 250.0], [114.033897, 214.0], [117.015701, 250.0], [121.069801, 214.0], [124.011703, 214.0], [125.0233, 214.0], [127.039597, 214.0], [128.004593, 214.0], [130.9422, 214.0], [132.047699, 214.0], [137.020996, 250.0], [140.016495, 214.0], [142.025894, 214.0], [146.9758, 214.0], [148.991501, 214.0], [155.031601, 250.0], [161.0401, 214.0], [165.009399, 214.0], [193.071503, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 180.0568 Da; putative annotation: N/A; putative formula: C5H12N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H5:scan:815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341345", "EXTRACTSCAN": "19806", "SCANS": "19806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abd-9652300000-9e735d22fba7d7135d22"}, "peaks": [[59.013, 793.0], [71.013199, 999.0], [81.888802, 560.0], [84.282799, 454.0], [85.615097, 537.0], [89.0242, 695.0], [91.918602, 916.0], [113.024498, 605.0], [119.826202, 495.0], [152.178604, 527.0], [154.457794, 573.0], [156.860794, 563.0], [161.359604, 554.0], [222.064606, 503.0], [245.1129, 589.0], [257.082703, 835.0], [299.093414, 967.0], [341.105286, 693.0], [361.957001, 511.0], [449.535095, 703.0], [457.463287, 668.0], [474.464386, 640.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F2_neg_2:scan:297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341346", "EXTRACTSCAN": "19807", "SCANS": "19807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kl-9740000000-0a96cd20b7660189f22c"}, "peaks": [[52.367001, 122.0], [53.455898, 128.0], [59.012798, 381.0], [64.012199, 119.0], [69.553802, 120.0], [70.0821, 138.0], [71.012802, 398.0], [72.992104, 372.0], [73.028397, 544.0], [75.007797, 274.0], [83.013199, 158.0], [83.0494, 147.0], [83.270599, 123.0], [85.028503, 925.0], [87.007896, 981.0], [89.0233, 397.0], [93.5849, 119.0], [97.028503, 503.0], [99.008003, 197.0], [99.044098, 376.0], [101.023804, 268.0], [109.0289, 124.0], [111.043999, 253.0], [113.023598, 301.0], [115.039497, 161.0], [123.044098, 258.0], [125.0233, 187.0], [127.038902, 332.0], [127.869301, 156.0], [139.038895, 307.0], [141.055801, 139.0], [143.034607, 255.0], [143.864807, 163.0], [146.059402, 135.0], [153.055206, 205.0], [162.838303, 923.0], [164.835403, 999.0], [181.050598, 189.0], [203.055405, 712.0], [220.774002, 718.0], [235.082596, 302.0], [236.106201, 144.0], [249.1203, 136.0], [292.982208, 157.0], [293.083588, 740.0], [293.117096, 617.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 344.2197 Da; putative annotation: N/A; putative formula: C18H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:1119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341347", "EXTRACTSCAN": "19808", "SCANS": "19808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zi-9600300000-89cf85062b7574fb85a5"}, "peaks": [[55.018101, 32.0], [57.033798, 51.0], [58.005299, 64.0], [59.010899, 29.0], [59.013199, 371.0], [61.133999, 26.0], [71.013397, 810.0], [71.049797, 44.0], [72.992599, 88.0], [73.028999, 106.0], [75.436996, 26.0], [77.962303, 30.0], [83.013603, 69.0], [84.271202, 29.0], [85.029198, 340.0], [87.008598, 54.0], [89.0242, 360.0], [92.221901, 32.0], [95.013802, 92.0], [99.008598, 51.0], [99.045502, 34.0], [101.024399, 428.0], [109.029602, 242.0], [113.024498, 225.0], [119.035004, 137.0], [119.050201, 104.0], [125.024498, 40.0], [133.029007, 109.0], [143.035507, 36.0], [147.663895, 29.0], [151.003799, 72.0], [151.039993, 93.0], [161.024399, 276.0], [161.0457, 173.0], [162.028107, 43.0], [179.056198, 56.0], [271.060608, 104.0], [271.191193, 115.0], [415.232605, 50.0], [433.144012, 70.0], [433.244202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 266.0788 Da; putative annotation: N/A; putative formula: C13H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run297:scan:1851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341348", "EXTRACTSCAN": "19809", "SCANS": "19809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0920000000-2edd83b99504d645fae2"}, "peaks": [[69.0345, 19.0], [81.0345, 69.0], [83.013802, 36.0], [93.0345, 64.0], [95.013901, 13.0], [97.029503, 28.0], [107.013802, 20.0], [108.021698, 12.0], [109.029503, 112.0], [110.032898, 36.0], [119.050301, 102.0], [121.029503, 171.0], [123.008797, 56.0], [123.045197, 388.0], [124.016602, 228.0], [125.024399, 730.0], [125.0327, 13.0], [133.029602, 35.0], [134.032898, 13.0], [135.045197, 28.0], [137.024506, 33.0], [149.024399, 25.0], [149.995804, 450.0], [151.003693, 75.0], [153.019302, 16.0], [161.024506, 118.0], [162.027802, 55.0], [163.0298, 33.0], [166.0271, 14.0], [167.035004, 758.0], [168.0065, 556.0], [169.014297, 53.0], [179.035004, 103.0], [189.019302, 21.0], [189.055893, 25.0], [191.035004, 18.0], [202.078796, 97.0], [202.095901, 16.0], [202.100601, 12.0], [227.071503, 32.0], [257.045593, 18.0], [273.076904, 999.0], [273.091187, 14.0], [325.082794, 20.0], [341.066711, 31.0], [389.218292, 41.0], [417.082886, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 480.1843 Da; putative annotation: N/A; putative formula: C18H20N14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E43_NEG:scan:1744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341349", "EXTRACTSCAN": "19810", "SCANS": "19810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9301010000-473b6b6d1b0fdece4087"}, "peaks": [[53.157101, 74.0], [56.760899, 64.0], [57.033199, 69.0], [59.0126, 999.0], [68.352699, 66.0], [70.000397, 237.0], [71.012398, 353.0], [71.244797, 67.0], [73.028099, 117.0], [81.033302, 81.0], [85.028099, 485.0], [88.1688, 71.0], [89.022903, 94.0], [95.012497, 191.0], [96.776604, 76.0], [101.0233, 148.0], [109.028099, 114.0], [109.0644, 62.0], [113.022697, 205.0], [127.038597, 139.0], [139.001907, 89.0], [151.0755, 142.0], [177.037506, 77.0], [199.023499, 286.0], [216.895706, 72.0], [239.928497, 67.0], [313.12851, 124.0], [345.084808, 99.0], [389.144501, 177.0], [539.204773, 138.0], [551.195618, 127.0], [569.208191, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 253.2038 Da; putative annotation: N/A; putative formula: C15H27NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341350", "EXTRACTSCAN": "19811", "SCANS": "19811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-8391800000-6cb2d091330bee712df4"}, "peaks": [[55.018101, 14.0], [57.033699, 20.0], [59.0131, 369.0], [61.431, 10.0], [69.034103, 11.0], [71.013199, 219.0], [72.992599, 35.0], [73.028801, 55.0], [75.008202, 21.0], [80.297997, 12.0], [83.013397, 21.0], [85.028999, 141.0], [89.024101, 149.0], [91.891998, 15.0], [93.558899, 13.0], [98.060898, 32.0], [101.0242, 117.0], [102.8508, 11.0], [109.029404, 19.0], [114.056099, 23.0], [119.034698, 16.0], [140.071304, 63.0], [145.028595, 13.0], [194.103302, 243.0], [227.201599, 608.0], [240.233307, 512.0], [241.216705, 14.0], [264.233185, 18.0], [326.270294, 66.0], [386.291992, 65.0], [404.301392, 999.0], [447.333008, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 96.0569 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2103085_NEG:scan:3659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341351", "EXTRACTSCAN": "19812", "SCANS": "19812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvj-3970000000-c988c8d187f37108a704"}, "peaks": [[53.368801, 57.0], [55.882999, 49.0], [59.013302, 309.0], [60.084, 54.0], [61.029099, 55.0], [66.941803, 59.0], [70.444397, 47.0], [71.013397, 79.0], [72.992699, 108.0], [75.008499, 64.0], [76.2724, 45.0], [80.274498, 43.0], [89.0243, 127.0], [95.750099, 51.0], [97.903397, 59.0], [99.217796, 49.0], [101.024399, 497.0], [113.060799, 140.0], [120.984703, 59.0], [147.066193, 870.0], [152.656906, 62.0], [163.061096, 999.0], [176.792099, 61.0], [189.128098, 169.0], [205.107803, 762.0], [215.107101, 56.0], [233.081406, 132.0], [233.117905, 257.0], [233.154999, 103.0], [234.888702, 62.0], [247.678497, 64.0], [277.108093, 354.0], [277.128387, 249.0], [277.143311, 318.0], [277.181396, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ampicillin (delta mass: 256.0966 Da; putative annotation: N/A; putative formula: C13H12N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_100_1-neg:scan:3764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341352", "EXTRACTSCAN": "19813", "SCANS": "19813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0029010000-15e05348f6b15540c819"}, "peaks": [[198.936295, 45.0], [199.944, 34.0], [201.062103, 13.0], [272.043213, 57.0], [273.075195, 193.0], [274.058685, 280.0], [275.040497, 286.0], [276.049713, 63.0], [277.122009, 21.0], [326.041412, 71.0], [327.077515, 321.0], [328.090912, 999.0], [329.085693, 862.0], [330.085114, 595.0], [331.094299, 124.0], [332.079895, 34.0], [355.138885, 11.0], [372.204407, 12.0], [390.078186, 20.0], [391.06311, 22.0], [392.103485, 15.0], [407.166595, 14.0], [408.069, 46.0], [409.078613, 33.0], [410.103394, 23.0], [467.42981, 18.0], [468.344788, 31.0], [483.463104, 11.0], [484.503113, 18.0], [488.711487, 11.0], [499.401611, 20.0], [500.476898, 27.0], [501.473389, 17.0], [505.239105, 20.0], [505.963409, 68.0], [506.755005, 29.0], [514.065674, 20.0], [515.173828, 16.0], [554.576782, 16.0], [559.344421, 19.0], [560.32428, 17.0], [567.993713, 17.0], [585.181274, 34.0], [586.268127, 75.0], [603.33783, 44.0], [604.330688, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 356.1821 Da; putative annotation: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:10607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341353", "EXTRACTSCAN": "19814", "SCANS": "19814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9711000000-221d5ee06845475b31f0"}, "peaks": [[53.418201, 43.0], [59.013, 483.0], [59.563801, 44.0], [61.530899, 45.0], [65.195198, 46.0], [66.845802, 41.0], [71.0131, 999.0], [73.028801, 69.0], [83.013199, 60.0], [83.049698, 167.0], [83.531998, 48.0], [85.028999, 135.0], [86.189102, 48.0], [89.023903, 375.0], [91.912598, 123.0], [91.915199, 102.0], [99.0084, 73.0], [101.024101, 499.0], [112.985603, 237.0], [113.024101, 244.0], [119.034897, 147.0], [119.411003, 48.0], [121.029503, 125.0], [121.2808, 49.0], [129.364105, 48.0], [131.035004, 220.0], [140.793701, 50.0], [152.095703, 51.0], [160.813095, 52.0], [161.045593, 117.0], [164.925293, 53.0], [169.014206, 91.0], [171.808502, 58.0], [189.092407, 201.0], [211.134003, 204.0], [247.096695, 56.0], [265.145111, 105.0], [311.128815, 117.0], [335.074402, 50.0], [355.17511, 245.0], [410.453491, 61.0], [434.943909, 58.0], [487.740204, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 326.116 Da; putative annotation: Maltitol - 40.0 eV; putative formula: C12H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C9:scan:868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341354", "EXTRACTSCAN": "19815", "SCANS": "19815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-2901000000-0caa0186416120714068"}, "peaks": [[51.865398, 45.0], [52.317402, 44.0], [59.013199, 243.0], [71.013298, 210.0], [74.354103, 51.0], [75.008301, 123.0], [76.3368, 50.0], [79.084297, 57.0], [85.029099, 81.0], [89.0242, 490.0], [89.177803, 64.0], [95.954903, 56.0], [101.024399, 236.0], [109.029198, 89.0], [113.024498, 95.0], [116.8274, 57.0], [116.928703, 116.0], [118.9244, 119.0], [119.035301, 172.0], [119.050301, 872.0], [123.008598, 63.0], [125.097504, 142.0], [131.0354, 58.0], [137.025101, 64.0], [137.848007, 55.0], [137.913605, 59.0], [138.032394, 172.0], [145.030197, 73.0], [145.750107, 62.0], [156.4272, 50.0], [159.1026, 90.0], [161.045502, 69.0], [161.060699, 57.0], [163.040405, 999.0], [177.056107, 251.0], [183.029999, 217.0], [187.077301, 96.0], [187.098297, 92.0], [192.7052, 62.0], [197.046295, 240.0], [231.381393, 58.0], [261.133911, 96.0], [295.295898, 64.0], [325.10791, 381.0], [327.072815, 182.0], [341.088501, 204.0], [413.980591, 58.0], [431.320892, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 486.1585 Da; putative annotation: 1-Kestose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:5930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341355", "EXTRACTSCAN": "19816", "SCANS": "19816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-5902001120-09702d9c2e6547aa9819"}, "peaks": [[59.0135, 94.0], [59.122601, 91.0], [71.013603, 255.0], [83.549202, 112.0], [85.029198, 246.0], [89.0242, 567.0], [90.068199, 96.0], [91.875099, 198.0], [101.0242, 181.0], [113.024498, 999.0], [119.0354, 133.0], [125.024399, 140.0], [161.045593, 480.0], [179.055801, 551.0], [187.0327, 110.0], [323.098206, 419.0], [341.109192, 241.0], [382.408813, 123.0], [459.559601, 129.0], [494.256287, 159.0], [570.517273, 125.0], [665.214417, 338.0], [714.969971, 123.0], [770.61853, 170.0], [827.265381, 783.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 390.094 Da; putative annotation: Khelloside; putative formula: C19H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E40_NEG:scan:90", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341356", "EXTRACTSCAN": "19817", "SCANS": "19817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9601000000-edd1ad1c7f487351e474"}, "peaks": [[51.178001, 203.0], [59.012402, 416.0], [71.012497, 465.0], [71.767998, 313.0], [77.450996, 197.0], [78.749001, 209.0], [78.957703, 479.0], [85.028198, 296.0], [85.092903, 230.0], [87.007698, 530.0], [88.571701, 190.0], [89.022903, 271.0], [94.979599, 440.0], [96.968399, 576.0], [101.023003, 314.0], [111.007401, 311.0], [113.022903, 444.0], [117.018097, 205.0], [141.017502, 999.0], [155.9729, 187.0], [159.027603, 286.0], [161.044403, 281.0], [177.038895, 304.0], [179.055206, 248.0], [283.340912, 216.0], [333.236115, 205.0], [339.091797, 252.0], [349.527313, 217.0], [363.091797, 271.0], [519.133301, 205.0], [538.99353, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 316.0951 Da; putative annotation: N/A; putative formula: C9H22N2O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096839_n:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341357", "EXTRACTSCAN": "19818", "SCANS": "19818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9m-7930000000-7ba218d4c4dbc4ceead9"}, "peaks": [[50.3699, 29.0], [55.672401, 30.0], [59.012402, 525.0], [66.521896, 32.0], [71.012398, 415.0], [73.028099, 115.0], [78.668198, 34.0], [85.028, 35.0], [89.0177, 72.0], [89.022903, 999.0], [94.731102, 34.0], [96.959503, 41.0], [99.007301, 180.0], [101.023003, 432.0], [111.007896, 39.0], [112.984398, 52.0], [113.023003, 184.0], [119.0336, 115.0], [123.043999, 58.0], [125.023003, 68.0], [126.903297, 34.0], [131.033997, 235.0], [137.023499, 62.0], [138.030502, 45.0], [149.044495, 463.0], [152.011093, 40.0], [153.0186, 33.0], [153.054703, 280.0], [161.045197, 34.0], [165.054398, 190.0], [167.034103, 140.0], [178.026596, 54.0], [180.042801, 63.0], [181.050507, 76.0], [191.055405, 126.0], [193.049896, 152.0], [195.065201, 213.0], [196.036896, 43.0], [206.560394, 40.0], [208.037598, 73.0], [211.060699, 398.0], [223.061005, 130.0], [239.055298, 49.0], [241.071503, 502.0], [311.077698, 122.0], [465.141388, 61.0], [465.23291, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 88.0522 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_33LM_BESC-351-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run96:scan:3158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341358", "EXTRACTSCAN": "19819", "SCANS": "19819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3590000000-461c758ef4c6b07c3cc8"}, "peaks": [[59.0131, 47.0], [71.013397, 179.0], [72.992599, 19.0], [73.028999, 37.0], [83.013496, 17.0], [85.029198, 54.0], [87.008499, 102.0], [89.0242, 119.0], [99.008698, 30.0], [101.024498, 229.0], [104.927902, 12.0], [105.055603, 42.0], [113.024597, 104.0], [119.035004, 56.0], [123.045097, 11.0], [133.0298, 21.0], [135.045303, 35.0], [143.035004, 24.0], [148.016693, 21.0], [149.024399, 126.0], [151.040604, 11.0], [159.029495, 24.0], [161.025208, 15.0], [161.0457, 224.0], [163.039993, 14.0], [177.018005, 13.0], [179.036194, 46.0], [179.055695, 23.0], [189.019806, 35.0], [194.021194, 47.0], [207.030106, 423.0], [267.051086, 999.0], [267.108795, 353.0], [267.139313, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 520.3047 Da; putative annotation: N/A; putative formula: C30H48O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341359", "EXTRACTSCAN": "19820", "SCANS": "19820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-4701109000-943de2fcaf42d3fd061f"}, "peaks": [[57.9743, 65.0], [59.012699, 264.0], [71.012497, 242.0], [85.028198, 106.0], [96.208298, 61.0], [99.007401, 88.0], [101.0233, 200.0], [113.023201, 160.0], [119.033302, 85.0], [119.209999, 62.0], [141.091293, 176.0], [143.107407, 116.0], [144.488693, 53.0], [144.781601, 59.0], [161.0448, 540.0], [283.169006, 89.0], [340.576813, 53.0], [341.212708, 90.0], [356.887207, 66.0], [381.243103, 92.0], [382.834503, 66.0], [445.296997, 173.0], [473.29071, 81.0], [635.345398, 597.0], [658.639221, 75.0], [681.349487, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 474.3366 Da; putative annotation: N/A; putative formula: C23H42N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.393000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341360", "EXTRACTSCAN": "19821", "SCANS": "19821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdr-8900002000-74979c2033e64805a52b"}, "peaks": [[51.1749, 96.0], [59.0126, 244.0], [62.9533, 113.0], [67.001801, 100.0], [67.669296, 718.0], [70.442596, 108.0], [71.012497, 386.0], [89.0233, 877.0], [97.0056, 207.0], [105.018204, 160.0], [112.984497, 219.0], [113.023399, 276.0], [119.033798, 390.0], [122.779602, 134.0], [123.077301, 112.0], [143.033798, 114.0], [147.028793, 316.0], [161.044403, 236.0], [179.055405, 999.0], [653.393188, 807.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 760.3838 Da; putative annotation: N/A; putative formula: C45H52N4O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341361", "EXTRACTSCAN": "19822", "SCANS": "19822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-aff7cb7a34d17d0d05e5"}, "peaks": [[67.851997, 79.0], [71.012497, 149.0], [73.028099, 141.0], [78.667099, 16.0], [83.012497, 62.0], [85.028397, 21.0], [89.023102, 43.0], [95.012497, 29.0], [96.999496, 21.0], [97.028198, 144.0], [101.023201, 932.0], [103.038902, 61.0], [113.0233, 51.0], [115.039001, 48.0], [119.033699, 27.0], [131.033997, 26.0], [143.033798, 199.0], [143.752701, 19.0], [161.044601, 999.0], [163.060196, 357.0], [205.070908, 125.0], [247.081894, 430.0], [247.121597, 21.0], [251.367905, 20.0], [265.093292, 144.0], [301.523987, 17.0], [325.076996, 26.0], [325.114105, 381.0], [328.854095, 18.0], [348.573486, 20.0], [371.121613, 21.0], [452.777496, 18.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 751.3941 Da; putative annotation: N/A; putative formula: C43H53N5O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "914.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341362", "EXTRACTSCAN": "19823", "SCANS": "19823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2910000001-5ac4c7ddbea4f6c7545a"}, "peaks": [[68.205299, 130.0], [71.012604, 208.0], [73.028099, 114.0], [80.963501, 40.0], [83.012497, 84.0], [87.007797, 39.0], [89.023003, 80.0], [93.520203, 37.0], [97.028, 129.0], [101.023102, 999.0], [103.038803, 92.0], [103.791298, 36.0], [113.023003, 61.0], [118.063904, 34.0], [119.033897, 40.0], [125.023399, 41.0], [131.033005, 54.0], [143.033493, 190.0], [161.044296, 696.0], [163.060501, 295.0], [169.383698, 45.0], [170.470398, 38.0], [205.070602, 165.0], [247.081802, 208.0], [325.114197, 87.0], [588.329773, 52.0], [914.458191, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 68.9973 Da; putative annotation: N/A; putative formula: CH-1N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E2_NEG:scan:1537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341363", "EXTRACTSCAN": "19824", "SCANS": "19824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9300000000-34e85e5b91958590c149"}, "peaks": [[51.089901, 159.0], [55.606098, 166.0], [57.0331, 662.0], [59.012501, 999.0], [69.033096, 231.0], [70.093597, 540.0], [71.012398, 659.0], [71.0485, 211.0], [72.9916, 371.0], [73.028, 488.0], [75.007202, 783.0], [75.9272, 151.0], [79.896103, 180.0], [81.033302, 309.0], [83.048698, 536.0], [87.043999, 358.0], [89.0233, 218.0], [95.048798, 182.0], [96.777603, 260.0], [99.0438, 275.0], [99.063202, 182.0], [101.022903, 301.0], [109.064301, 279.0], [122.219101, 176.0], [125.059097, 294.0], [127.074997, 363.0], [145.049698, 304.0], [165.073196, 394.0], [171.064697, 621.0], [214.912506, 278.0], [215.055099, 242.0], [215.091507, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 113.8889 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.945000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341364", "EXTRACTSCAN": "19825", "SCANS": "19825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-9830000000-818a6bdcccfb13c170c6"}, "peaks": [[52.058399, 202.0], [54.216999, 222.0], [59.012901, 599.0], [61.9874, 704.0], [71.012901, 749.0], [87.007896, 258.0], [87.848503, 217.0], [88.039398, 276.0], [89.023399, 999.0], [90.932701, 595.0], [99.962898, 292.0], [101.023697, 301.0], [101.966499, 239.0], [105.685799, 243.0], [106.9272, 350.0], [113.023399, 407.0], [116.948402, 629.0], [130.964294, 263.0], [131.0336, 235.0], [131.082108, 301.0], [151.256897, 255.0], [160.9384, 848.0], [161.045197, 313.0], [178.947998, 324.0], [202.949905, 305.0], [231.5121, 220.0], [246.937897, 328.0], [293.089111, 881.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 227.1216 Da; putative annotation: N/A; putative formula: C9H17N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341365", "EXTRACTSCAN": "19826", "SCANS": "19826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0900000000-b479d1feff6d33d54fe7"}, "peaks": [[59.015499, 12.0], [68.995201, 13.0], [89.029503, 30.0], [91.054604, 31.0], [107.036797, 66.0], [108.0466, 75.0], [115.037598, 17.0], [121.031898, 88.0], [122.060402, 204.0], [122.096199, 89.0], [138.0578, 273.0], [150.054306, 999.0], [150.067307, 39.0], [154.120804, 100.0], [154.132294, 60.0], [159.099792, 20.0], [164.073898, 92.0], [166.050201, 145.0], [168.064697, 846.0], [168.100296, 83.0], [182.026001, 119.0], [182.117798, 357.0], [186.062393, 88.0], [208.0616, 104.0], [241.001694, 100.0], [395.253815, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 208.8541 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341366", "EXTRACTSCAN": "19827", "SCANS": "19827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8941000000-faa49f8e4c396af6d4a1"}, "peaks": [[59.012798, 452.0], [61.987301, 136.0], [71.012802, 490.0], [73.028297, 44.0], [75.008003, 36.0], [76.138199, 31.0], [78.958, 449.0], [85.028702, 66.0], [87.007797, 39.0], [89.017097, 37.0], [89.023399, 999.0], [95.012802, 57.0], [96.968498, 48.0], [97.028198, 32.0], [101.023499, 355.0], [101.7117, 31.0], [113.014297, 33.0], [113.023399, 922.0], [114.026703, 51.0], [119.034203, 83.0], [121.638702, 32.0], [128.0345, 148.0], [131.033905, 231.0], [133.049606, 110.0], [142.050797, 38.0], [143.033707, 49.0], [149.044693, 464.0], [156.997803, 38.0], [161.044006, 158.0], [167.045502, 34.0], [190.872406, 34.0], [191.055801, 114.0], [196.009796, 76.0], [200.056503, 89.0], [206.867401, 53.0], [228.073303, 52.0], [232.084, 34.0], [240.035294, 166.0], [241.037704, 43.0], [262.893188, 634.0], [263.395111, 78.0], [266.143799, 31.0], [267.084808, 44.0], [268.031586, 57.0], [278.888306, 105.0], [311.098602, 218.0], [312.058502, 33.0], [312.101807, 54.0], [344.7948, 36.0], [357.095398, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 516.1704 Da; putative annotation: N/A; putative formula: C18H16N18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341367", "EXTRACTSCAN": "19828", "SCANS": "19828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-5940000000-90e9e82d245f4488d471"}, "peaks": [[61.535999, 307.0], [71.012802, 587.0], [73.0289, 325.0], [89.023399, 667.0], [95.915802, 283.0], [98.541702, 304.0], [101.023499, 608.0], [110.931702, 308.0], [113.0233, 737.0], [125.534401, 319.0], [128.034195, 999.0], [131.034897, 354.0], [149.992294, 284.0], [161.045197, 461.0], [208.295898, 331.0], [213.815796, 305.0], [220.516403, 918.0], [255.936493, 336.0], [306.210602, 374.0], [456.244507, 288.0], [524.438416, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 811.1467 Da; putative annotation: N/A; putative formula: C35H25N9O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "990.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341368", "EXTRACTSCAN": "19829", "SCANS": "19829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7719320210-f2ca37b7683638b340ef"}, "peaks": [[69.034698, 47.0], [71.014, 568.0], [72.017303, 50.0], [72.993301, 52.0], [73.029602, 100.0], [83.014, 89.0], [85.029701, 163.0], [87.009003, 74.0], [89.024597, 185.0], [95.013901, 51.0], [97.029602, 125.0], [99.008904, 36.0], [101.024597, 470.0], [102.028, 57.0], [113.024498, 149.0], [114.028, 27.0], [119.035301, 73.0], [125.024696, 97.0], [131.035202, 32.0], [143.035004, 47.0], [161.045593, 381.0], [162.048996, 77.0], [179.050705, 205.0], [180.053894, 34.0], [221.046097, 207.0], [222.048798, 69.0], [263.03949, 40.0], [281.048706, 43.0], [323.053406, 102.0], [324.057709, 56.0], [341.062012, 90.0], [342.065094, 45.0], [383.066589, 999.0], [384.069794, 574.0], [425.071014, 27.0], [426.07309, 24.0], [443.077393, 22.0], [467.07489, 21.0], [485.082886, 300.0], [486.086212, 246.0], [545.093689, 153.0], [546.096313, 180.0], [587.10553, 43.0], [588.104797, 69.0], [605.113892, 30.0], [606.111206, 36.0], [707.135925, 178.0], [708.139526, 389.0], [869.167786, 28.0], [870.175903, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 384.1289 Da; putative annotation: N/A; putative formula: C16H24N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-rf:scan:6245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341369", "EXTRACTSCAN": "19830", "SCANS": "19830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0914250000-46b6c41c578923eac89f"}, "peaks": [[59.012901, 24.0], [61.983799, 24.0], [73.026199, 24.0], [83.014099, 24.0], [89.022102, 24.0], [97.031403, 24.0], [101.019798, 61.0], [113.016899, 24.0], [115.041397, 24.0], [119.040001, 24.0], [141.018997, 111.0], [143.028793, 37.0], [161.042999, 999.0], [166.330994, 13.0], [179.053802, 259.0], [221.064102, 37.0], [263.081787, 47.0], [281.082489, 108.0], [323.108307, 24.0], [341.106598, 579.0], [383.113892, 222.0], [425.125092, 198.0], [440.887299, 24.0], [443.144714, 178.0], [503.173492, 185.0], [522.921814, 24.0], [543.898926, 13.0], [545.181213, 306.0], [546.813293, 13.0], [561.758728, 13.0], [563.175171, 13.0], [564.890808, 13.0], [566.910217, 13.0], [568.88623, 13.0], [571.046875, 13.0], [572.956116, 13.0], [580.868591, 13.0], [582.878906, 13.0], [584.851929, 13.0], [586.845276, 24.0], [587.192627, 296.0], [587.301575, 13.0], [588.252197, 13.0], [602.835083, 13.0], [605.201111, 47.0], [647.150696, 24.0], [665.22998, 71.0], [707.161011, 37.0], [725.247925, 47.0], [725.384216, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 491.4706 Da; putative annotation: N/A; putative formula: C32H61NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:16499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341370", "EXTRACTSCAN": "19831", "SCANS": "19831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbc-9060000500-7b795dbb2a3f2df66c40"}, "peaks": [[78.957802, 999.0], [96.968399, 180.0], [223.001602, 11.0], [241.011597, 646.0], [259.022308, 231.0], [259.048615, 11.0], [570.428772, 11.0], [588.440613, 15.0], [750.493103, 751.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 88.0522 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201905_SW_2602_neg:scan:3648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341371", "EXTRACTSCAN": "19832", "SCANS": "19832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-2940000000-29f1e7cf263cb1ddc19b"}, "peaks": [[57.0341, 43.0], [59.013302, 103.0], [65.002899, 34.0], [72.992798, 48.0], [73.029198, 32.0], [81.034401, 124.0], [83.050003, 44.0], [85.029297, 39.0], [87.008598, 75.0], [95.050201, 40.0], [97.029404, 72.0], [97.065697, 34.0], [99.045097, 60.0], [109.065804, 51.0], [111.045303, 43.0], [123.045197, 380.0], [123.081497, 93.0], [125.0242, 72.0], [125.060699, 46.0], [137.060394, 39.0], [137.097107, 35.0], [139.076202, 48.0], [149.060501, 31.0], [149.097, 208.0], [151.076294, 83.0], [152.011398, 51.0], [153.018997, 31.0], [165.092102, 54.0], [167.034897, 999.0], [167.071198, 78.0], [167.107697, 316.0], [175.039902, 91.0], [183.102798, 45.0], [186.929199, 38.0], [193.086899, 182.0], [193.123703, 39.0], [197.009293, 32.0], [211.061295, 39.0], [211.087204, 41.0], [211.097397, 324.0], [237.076904, 67.0], [237.114197, 44.0], [254.997803, 39.0], [255.015701, 41.0], [255.031693, 70.0], [255.052902, 41.0], [255.066101, 32.0], [255.087906, 503.0], [255.101807, 37.0], [255.124405, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 100.0504 Da; putative annotation: N/A; putative formula: CH4N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:3540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341372", "EXTRACTSCAN": "19833", "SCANS": "19833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-6790000000-28528aefa1e658a00093"}, "peaks": [[59.012402, 424.0], [60.015701, 83.0], [71.012199, 136.0], [72.9916, 71.0], [73.028, 32.0], [75.007202, 199.0], [78.957497, 52.0], [85.027901, 157.0], [87.007202, 61.0], [89.022697, 72.0], [95.012398, 40.0], [96.968002, 30.0], [100.038597, 26.0], [101.023102, 26.0], [103.001999, 34.0], [103.918404, 52.0], [112.983803, 49.0], [113.022697, 341.0], [115.001801, 26.0], [117.0177, 30.0], [117.054001, 281.0], [120.010902, 41.0], [124.005302, 73.0], [125.033501, 66.0], [131.033096, 31.0], [135.029007, 27.0], [144.064606, 60.0], [157.011993, 37.0], [168.007996, 44.0], [172.952499, 31.0], [173.955795, 28.0], [175.022705, 50.0], [181.895798, 35.0], [188.9776, 37.0], [193.033203, 99.0], [207.964996, 29.0], [208.968002, 38.0], [210.907196, 32.0], [210.928299, 25.0], [211.998093, 36.0], [214.925507, 36.0], [232.969299, 81.0], [232.998001, 51.0], [235.081406, 28.0], [248.974304, 74.0], [249.120804, 42.0], [257.076599, 199.0], [292.962585, 49.0], [292.990906, 45.0], [293.085388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 162.0533 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D4_NEG:scan:4465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341373", "EXTRACTSCAN": "19834", "SCANS": "19834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5422900000-f4f55ce6be1005bb679c"}, "peaks": [[53.020699, 22.0], [67.801498, 21.0], [73.186501, 22.0], [83.013, 49.0], [85.028503, 32.0], [86.163803, 25.0], [87.008202, 416.0], [91.334999, 20.0], [93.4636, 19.0], [94.3703, 19.0], [96.9207, 22.0], [98.060204, 25.0], [100.003304, 30.0], [100.039803, 26.0], [101.023499, 49.0], [106.253403, 21.0], [109.028702, 28.0], [110.121002, 19.0], [112.936302, 47.0], [113.023598, 40.0], [126.055099, 68.0], [128.115799, 25.0], [142.049896, 40.0], [151.317596, 21.0], [165.491104, 25.0], [170.0448, 117.0], [173.461899, 23.0], [188.182007, 22.0], [194.044205, 28.0], [226.069595, 23.0], [254.394302, 24.0], [290.086914, 250.0], [306.117706, 37.0], [308.096802, 50.0], [337.236389, 21.0], [350.107391, 37.0], [372.081299, 119.0], [410.12851, 161.0], [470.148987, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 104.0627 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341374", "EXTRACTSCAN": "19835", "SCANS": "19835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9800100000-67a0d27a3cc95ee4765d"}, "peaks": [[57.033699, 405.0], [59.012901, 778.0], [71.013, 568.0], [72.992302, 899.0], [73.028603, 999.0], [75.007896, 545.0], [81.033798, 242.0], [83.013, 302.0], [83.049301, 298.0], [85.028503, 602.0], [87.007896, 676.0], [87.044403, 228.0], [89.023598, 225.0], [95.0494, 241.0], [97.028702, 484.0], [99.007698, 290.0], [99.044403, 450.0], [101.023598, 445.0], [107.049301, 225.0], [109.028702, 377.0], [109.064796, 196.0], [111.007698, 202.0], [111.044098, 395.0], [113.023499, 493.0], [113.059898, 265.0], [115.039101, 296.0], [121.065002, 275.0], [123.044601, 319.0], [125.023903, 294.0], [125.0597, 242.0], [127.039597, 310.0], [137.059998, 364.0], [139.039307, 291.0], [139.075699, 232.0], [149.060104, 306.0], [151.0392, 196.0], [151.075806, 373.0], [157.050598, 219.0], [161.096207, 219.0], [163.076096, 231.0], [165.055206, 253.0], [179.070908, 243.0], [189.092407, 206.0], [191.069199, 199.0], [225.7715, 235.0], [233.082596, 197.0], [409.151886, 389.0], [427.162506, 194.0], [445.161713, 859.0], [445.218414, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxybiphenyl (delta mass: 17.0149 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2402:190930-38_S9-SPE-Neg-MS1DD_Metamitron_R1:scan:4256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341375", "EXTRACTSCAN": "19836", "SCANS": "19836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-0940000000-68dd3cfb72967d4f88a2"}, "peaks": [[98.036003, 21.0], [117.034798, 999.0], [118.038101, 79.0], [158.072601, 106.0], [173.071396, 11.0], [185.059692, 609.0], [186.063202, 69.0], [201.078506, 772.0], [202.081894, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 30.0098 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD24_B_Cellulomonas_sp_URHD0024______Run113:scan:5186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341376", "EXTRACTSCAN": "19837", "SCANS": "19837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-3900000000-5f09438909491e1ebbfd"}, "peaks": [[60.448399, 103.0], [68.975601, 121.0], [71.012802, 167.0], [87.007401, 470.0], [89.023102, 129.0], [89.2565, 100.0], [105.017998, 999.0], [107.506599, 100.0], [120.553001, 96.0], [129.017593, 250.0], [147.028595, 263.0], [159.874893, 114.0], [177.040405, 197.0], [195.050507, 663.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid (delta mass: 417.2875 Da; putative annotation: N/A; putative formula: C25H39NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.553000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_GG6_01_3140:scan:412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341377", "EXTRACTSCAN": "19838", "SCANS": "19838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0390400000-e3cde0fda0bc5974cf14"}, "peaks": [[104.039001, 20.0], [141.089905, 11.0], [151.1091, 28.0], [159.100906, 250.0], [173.121796, 20.0], [182.154404, 87.0], [194.156097, 165.0], [198.112396, 16.0], [208.134293, 32.0], [212.132202, 23.0], [212.163101, 13.0], [226.143997, 399.0], [227.153107, 13.0], [242.139404, 102.0], [244.153595, 12.0], [256.155487, 999.0], [257.159912, 49.0], [270.179108, 11.0], [274.167786, 28.0], [316.17691, 23.0], [398.24469, 16.0], [416.266388, 756.0], [417.264893, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 134.0492 Da; putative annotation: N/A; putative formula: C5H11O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341378", "EXTRACTSCAN": "19839", "SCANS": "19839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009f-2609400000-55388aa5c157deb45d9d"}, "peaks": [[59.012699, 107.0], [66.674103, 81.0], [77.803703, 104.0], [89.0233, 146.0], [92.7183, 107.0], [99.107803, 96.0], [115.075302, 403.0], [119.033897, 101.0], [121.465698, 85.0], [130.898407, 91.0], [135.0905, 88.0], [143.651703, 90.0], [161.044601, 172.0], [161.426193, 80.0], [179.055099, 180.0], [189.024399, 105.0], [189.410706, 92.0], [284.166412, 91.0], [303.500214, 312.0], [313.105591, 236.0], [323.098206, 502.0], [341.10791, 999.0], [439.180786, 374.0], [475.158112, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 434.2517 Da; putative annotation: N/A; putative formula: C21H38O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341379", "EXTRACTSCAN": "19840", "SCANS": "19840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w91-6920120000-b4316368849fddcd9033"}, "peaks": [[50.0793, 162.0], [57.179699, 140.0], [59.0126, 372.0], [59.865799, 142.0], [71.012604, 380.0], [82.327301, 164.0], [85.028198, 207.0], [85.741997, 169.0], [85.775902, 166.0], [89.023399, 231.0], [101.0233, 665.0], [110.968498, 179.0], [113.023201, 383.0], [118.556503, 161.0], [136.394608, 166.0], [138.265106, 145.0], [140.028503, 148.0], [143.374298, 158.0], [151.546295, 158.0], [159.498093, 163.0], [161.044601, 645.0], [163.060303, 196.0], [219.0112, 175.0], [220.635406, 258.0], [261.069611, 180.0], [266.268097, 169.0], [303.503204, 205.0], [403.23349, 543.0], [549.289124, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060134:scan:746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341380", "EXTRACTSCAN": "19841", "SCANS": "19841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1900000000-a2ed5c413889dc8c39c6"}, "peaks": [[57.773602, 25.0], [58.436401, 47.0], [58.444302, 27.0], [58.446602, 63.0], [58.449402, 54.0], [58.457001, 36.0], [59.630299, 25.0], [64.678596, 27.0], [66.267998, 24.0], [68.640701, 28.0], [69.845299, 29.0], [74.443398, 25.0], [75.314102, 25.0], [81.571701, 32.0], [83.754204, 23.0], [85.711899, 24.0], [88.561996, 26.0], [98.388298, 27.0], [99.630798, 25.0], [114.058098, 26.0], [116.392899, 31.0], [121.029404, 101.0], [130.951294, 26.0], [131.441895, 49.0], [131.458298, 34.0], [131.472107, 65.0], [131.480698, 32.0], [131.485992, 41.0], [131.491806, 85.0], [131.499695, 119.0], [131.507706, 102.0], [131.511795, 134.0], [131.547897, 25.0], [131.552994, 33.0], [131.558701, 39.0], [131.567398, 43.0], [132.045303, 999.0], [133.048904, 73.0], [136.101303, 32.0], [144.754898, 27.0], [146.024399, 197.0], [148.040207, 629.0], [149.242493, 24.0], [152.709503, 26.0], [156.185196, 25.0], [158.924896, 90.0], [159.083405, 23.0], [166.688797, 29.0], [169.115097, 24.0], [171.226501, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 311.9646 Da; putative annotation: N/A; putative formula: C8H13N2OPS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:3056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341381", "EXTRACTSCAN": "19842", "SCANS": "19842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-025j-8940000000-cbe53ed24f44b6089277"}, "peaks": [[59.0126, 495.0], [71.012497, 399.0], [72.991699, 265.0], [74.023399, 143.0], [75.007401, 204.0], [78.957603, 134.0], [79.955902, 714.0], [80.963898, 155.0], [85.028099, 602.0], [87.007401, 265.0], [89.023003, 160.0], [95.012497, 174.0], [96.007896, 177.0], [96.958702, 290.0], [99.0075, 274.0], [100.002602, 160.0], [113.023003, 999.0], [113.034401, 130.0], [118.965103, 215.0], [123.0438, 149.0], [128.034393, 164.0], [130.065002, 120.0], [135.044006, 153.0], [138.021896, 186.0], [140.998199, 190.0], [146.960098, 209.0], [151.039001, 203.0], [153.017899, 141.0], [160.038895, 243.0], [162.019104, 152.0], [167.070602, 128.0], [174.955597, 349.0], [175.024307, 202.0], [178.0867, 127.0], [181.049896, 236.0], [189.0159, 142.0], [191.002502, 139.0], [203.001404, 197.0], [207.065201, 115.0], [209.042404, 193.0], [212.002594, 163.0], [227.078598, 115.0], [233.044403, 227.0], [247.028595, 134.0], [258.044189, 128.0], [261.007904, 154.0], [282.989685, 659.0], [287.034912, 134.0], [308.009094, 136.0], [405.080292, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 39.9827 Da; putative annotation: N/A; putative formula: C2HO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200427_neg_2:scan:2207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341382", "EXTRACTSCAN": "19843", "SCANS": "19843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3209000000-ccf8f73fe540abee679b"}, "peaks": [[79.955803, 15.0], [83.048798, 40.0], [85.028099, 21.0], [94.979401, 11.0], [95.048798, 12.0], [96.958702, 412.0], [97.028099, 22.0], [109.064499, 25.0], [115.038597, 29.0], [121.100899, 18.0], [123.080101, 19.0], [127.038696, 24.0], [139.075104, 11.0], [145.049393, 72.0], [147.116699, 61.0], [151.075394, 27.0], [153.090805, 12.0], [159.116806, 12.0], [161.132202, 10.0], [167.107101, 11.0], [177.127502, 11.0], [185.132507, 12.0], [193.052902, 32.0], [201.076004, 63.0], [217.107407, 16.0], [279.197998, 12.0], [305.175415, 19.0], [323.186188, 20.0], [327.164795, 999.0], [327.666412, 86.0], [331.192108, 11.0], [349.201599, 19.0], [361.167908, 11.0], [367.134308, 36.0], [367.174286, 56.0], [367.213898, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Arg (delta mass: 43.0309 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:14066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341383", "EXTRACTSCAN": "19844", "SCANS": "19844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0960000000-55f92e3c8967b22c6493"}, "peaks": [[42.8437, 167.0], [131.083801, 649.0], [144.114899, 511.0], [172.146698, 179.0], [173.104996, 559.0], [188.104599, 830.0], [208.259201, 173.0], [216.136505, 522.0], [230.125198, 999.0], [232.128204, 239.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 242.1515 Da; putative annotation: N/A; putative formula: C13H22O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341384", "EXTRACTSCAN": "19845", "SCANS": "19845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9210100000-ba13e554081c0d1b9f10"}, "peaks": [[50.858299, 42.0], [51.157001, 45.0], [51.3316, 63.0], [57.0345, 100.0], [59.013901, 428.0], [71.013901, 590.0], [73.029602, 175.0], [83.014, 68.0], [85.029602, 346.0], [87.008797, 999.0], [91.459999, 60.0], [95.013603, 71.0], [99.008698, 60.0], [100.9338, 119.0], [101.024498, 295.0], [113.024597, 201.0], [117.322304, 49.0], [130.944595, 64.0], [199.298294, 65.0], [226.866898, 60.0], [241.144806, 208.0], [249.061295, 160.0], [277.353088, 59.0], [383.185303, 68.0], [391.146912, 61.0], [403.196503, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 195.9855 Da; putative annotation: N/A; putative formula: C4H4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:10119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341385", "EXTRACTSCAN": "19846", "SCANS": "19846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4559200000-bdaa1e5df781f70d803b"}, "peaks": [[51.104698, 48.0], [51.931198, 50.0], [52.535599, 54.0], [55.093498, 61.0], [56.562199, 68.0], [67.773499, 61.0], [83.049797, 213.0], [89.0242, 77.0], [91.913597, 86.0], [94.079102, 61.0], [97.684502, 92.0], [112.145302, 79.0], [115.200699, 68.0], [122.462402, 75.0], [160.142593, 77.0], [169.014297, 97.0], [189.091797, 510.0], [190.0952, 72.0], [200.6306, 78.0], [204.623306, 79.0], [213.626694, 69.0], [218.294006, 67.0], [235.076508, 66.0], [239.179596, 74.0], [283.025085, 136.0], [285.040802, 99.0], [295.134186, 224.0], [296.136902, 129.0], [312.0271, 389.0], [313.035187, 999.0], [314.038605, 166.0], [315.050598, 84.0], [331.155914, 122.0], [444.723206, 77.0], [459.092896, 204.0], [487.396088, 86.0], [491.008514, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 162.0546 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d0:scan:131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341386", "EXTRACTSCAN": "19847", "SCANS": "19847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6y-4902000000-f240e349d1bb9155e493"}, "peaks": [[50.261501, 44.0], [56.405602, 47.0], [59.012402, 165.0], [71.012703, 131.0], [75.110603, 47.0], [80.963699, 234.0], [83.012802, 60.0], [87.007401, 68.0], [89.023201, 237.0], [93.033501, 131.0], [94.990799, 85.0], [96.958801, 196.0], [99.0438, 56.0], [100.913399, 54.0], [101.023201, 103.0], [112.039001, 57.0], [113.023102, 65.0], [128.034302, 137.0], [131.033905, 84.0], [143.033997, 82.0], [144.329697, 61.0], [146.045197, 326.0], [151.024994, 60.0], [154.647797, 55.0], [161.045105, 149.0], [161.995804, 52.0], [167.020706, 208.0], [168.027206, 85.0], [173.044403, 278.0], [179.055801, 156.0], [191.055405, 999.0], [209.568604, 57.0], [311.234406, 60.0], [353.108093, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 193.0579 Da; putative annotation: N/A; putative formula: C10H13NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:4923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341387", "EXTRACTSCAN": "19848", "SCANS": "19848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9600000000-756755c30603119af654"}, "peaks": [[41.005199, 102.0], [44.997299, 102.0], [59.010899, 958.0], [60.015999, 307.0], [61.0163, 205.0], [61.9828, 88.0], [70.038101, 88.0], [71.011703, 512.0], [72.014801, 205.0], [72.550102, 88.0], [73.028503, 836.0], [74.032303, 307.0], [75.0345, 205.0], [81.038498, 102.0], [82.0308, 102.0], [83.013802, 307.0], [85.028603, 205.0], [87.0084, 205.0], [88.008904, 102.0], [89.020401, 999.0], [90.032303, 102.0], [91.033897, 102.0], [97.029404, 307.0], [98.031502, 409.0], [100.032799, 205.0], [101.021896, 880.0], [102.024498, 307.0], [103.029099, 205.0], [104.034401, 102.0], [113.021896, 307.0], [114.0252, 307.0], [115.041901, 205.0], [116.043404, 102.0], [119.031197, 205.0], [120.045303, 102.0], [125.024803, 205.0], [126.023102, 102.0], [131.033707, 307.0], [132.047607, 102.0], [143.035507, 102.0], [144.030594, 102.0], [151.0513, 205.0], [161.044495, 205.0], [162.0448, 205.0], [181.055801, 88.0], [182.068893, 88.0], [203.070908, 88.0], [205.614304, 88.0], [222.083298, 102.0], [284.262207, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 422.2684 Da; putative annotation: N/A; putative formula: C25H34N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:3265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341388", "EXTRACTSCAN": "19849", "SCANS": "19849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-2903020000-ab0fcfc082d30d14b5e9"}, "peaks": [[51.624401, 34.0], [59.012402, 206.0], [71.012604, 37.0], [79.278, 36.0], [80.963997, 50.0], [83.3545, 38.0], [89.0233, 291.0], [92.660896, 71.0], [98.961098, 50.0], [100.038902, 889.0], [101.022598, 565.0], [106.287102, 36.0], [119.033997, 999.0], [142.0495, 164.0], [154.718994, 43.0], [160.060806, 171.0], [202.071396, 234.0], [327.96991, 39.0], [339.520996, 44.0], [375.252106, 220.0], [393.263702, 685.0], [549.452087, 41.0], [596.351074, 805.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 160.0365 Da; putative annotation: N/A; putative formula: C7H4N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:4853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341389", "EXTRACTSCAN": "19850", "SCANS": "19850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4925000000-07271ab157d0a3ef114e"}, "peaks": [[59.012402, 726.0], [71.012299, 344.0], [72.9916, 86.0], [78.957497, 232.0], [85.028099, 46.0], [87.006897, 48.0], [89.022797, 516.0], [94.028297, 254.0], [96.968002, 200.0], [99.006798, 52.0], [99.018402, 126.0], [101.022697, 354.0], [110.9739, 59.0], [111.018097, 55.0], [113.022903, 197.0], [114.017899, 702.0], [114.054298, 49.0], [119.032997, 293.0], [124.038597, 146.0], [127.0495, 174.0], [128.033401, 127.0], [135.017502, 46.0], [137.033707, 125.0], [145.060104, 699.0], [149.033707, 80.0], [150.065399, 97.0], [151.050201, 134.0], [159.083801, 58.0], [174.0392, 484.0], [177.028702, 674.0], [179.055603, 50.0], [181.048599, 83.0], [184.071198, 51.0], [210.999695, 51.0], [215.021301, 53.0], [227.138306, 195.0], [252.097, 69.0], [263.065704, 137.0], [263.099304, 70.0], [264.094788, 205.0], [277.048004, 68.0], [279.107605, 133.0], [288.093811, 172.0], [304.845886, 54.0], [305.084808, 148.0], [306.104706, 194.0], [307.090088, 325.0], [323.033997, 385.0], [323.092712, 999.0], [323.132904, 767.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 766.4517 Da; putative annotation: N/A; putative formula: C42H62N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.508000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341390", "EXTRACTSCAN": "19851", "SCANS": "19851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9800000010-e94f0b5867cbd9db2b62"}, "peaks": [[71.012901, 703.0], [72.992104, 39.0], [73.028297, 36.0], [74.900101, 36.0], [79.873802, 45.0], [83.012604, 44.0], [85.028397, 162.0], [89.017601, 72.0], [89.023399, 999.0], [93.542801, 34.0], [95.012901, 60.0], [97.028603, 43.0], [101.0233, 503.0], [103.7929, 34.0], [113.023598, 464.0], [119.033798, 168.0], [125.023499, 52.0], [131.033707, 119.0], [142.026596, 58.0], [143.034103, 190.0], [149.044495, 57.0], [161.045105, 203.0], [179.055603, 210.0], [194.947006, 36.0], [198.636398, 36.0], [303.162415, 145.0], [356.832001, 36.0], [539.37207, 57.0], [721.434875, 48.0], [737.43457, 58.0], [749.443298, 54.0], [840.69928, 45.0], [899.501221, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 854.4674 Da; putative annotation: N/A; putative formula: C45H74O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1033.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341391", "EXTRACTSCAN": "19852", "SCANS": "19852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-5900231130-33640e0a391aa4962672"}, "peaks": [[72.992104, 24.0], [73.028603, 39.0], [76.822403, 14.0], [83.012901, 70.0], [85.028503, 312.0], [87.007797, 48.0], [89.023499, 565.0], [95.012901, 191.0], [96.8293, 39.0], [97.028603, 68.0], [99.007896, 23.0], [101.023499, 403.0], [109.028503, 12.0], [112.015297, 26.0], [113.023499, 999.0], [114.835197, 14.0], [115.038803, 12.0], [119.034203, 111.0], [124.0159, 25.0], [125.023598, 120.0], [127.039001, 19.0], [131.034103, 98.0], [142.026398, 136.0], [143.034195, 288.0], [149.044998, 32.0], [155.0345, 26.0], [161.044907, 228.0], [167.034393, 15.0], [179.055603, 161.0], [217.071396, 32.0], [303.1604, 20.0], [397.31131, 124.0], [415.322205, 599.0], [443.316895, 31.0], [471.31369, 22.0], [511.343597, 119.0], [529.354126, 43.0], [541.354004, 260.0], [559.364624, 544.0], [577.375977, 90.0], [601.374695, 34.0], [691.407593, 273.0], [709.41803, 273.0], [721.418274, 275.0], [739.428101, 50.0], [853.460327, 13.0], [871.471313, 924.0], [872.4776, 18.0], [883.467712, 22.0], [1033.52478, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 25.4428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S066:scan:9387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341392", "EXTRACTSCAN": "19853", "SCANS": "19853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0690000000-e59bb5a7ddaf6dc950fc"}, "peaks": [[107.015503, 99.0], [133.052704, 123.0], [133.064407, 83.0], [136.020599, 84.0], [178.036301, 96.0], [178.050797, 491.0], [179.053802, 96.0], [194.071594, 33.0], [207.039902, 69.0], [222.065506, 999.0], [223.058304, 72.0], [243.128601, 149.0], [246.011902, 75.0], [246.043793, 150.0], [246.994598, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 837.6117 Da; putative annotation: N/A; putative formula: C51H83NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1016.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:662_SFG-WM_n:scan:6057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341393", "EXTRACTSCAN": "19854", "SCANS": "19854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4900001000-0efca22d6e2e23d272e5"}, "peaks": [[83.013, 116.0], [85.028297, 142.0], [87.007797, 92.0], [89.017799, 79.0], [89.023499, 999.0], [95.012901, 60.0], [97.028702, 99.0], [101.023499, 998.0], [103.716797, 44.0], [113.023499, 592.0], [113.031799, 72.0], [119.034103, 304.0], [131.034195, 102.0], [140.667404, 55.0], [143.034103, 215.0], [150.338394, 45.0], [161.0448, 210.0], [179.054901, 253.0], [216.040604, 48.0], [221.065399, 98.0], [305.028687, 115.0], [365.341614, 93.0], [390.375214, 94.0], [646.613586, 371.0], [941.885315, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 643.6252 Da; putative annotation: N/A; putative formula: C39H77N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "984.734000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:918_SPC-WM_n:scan:6445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341394", "EXTRACTSCAN": "19855", "SCANS": "19855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4900000000-6c1381dbb2fb613f7086"}, "peaks": [[83.013199, 56.0], [85.0289, 149.0], [87.008202, 90.0], [89.023598, 999.0], [89.029503, 39.0], [95.012802, 87.0], [97.028801, 95.0], [100.932503, 59.0], [101.023598, 933.0], [113.023697, 684.0], [115.919601, 66.0], [119.0345, 273.0], [131.034302, 136.0], [141.733002, 62.0], [143.034302, 198.0], [146.960297, 60.0], [148.169998, 58.0], [154.619507, 51.0], [158.975403, 78.0], [159.593994, 54.0], [161.045593, 161.0], [174.955902, 79.0], [179.055801, 164.0], [221.066193, 109.0], [305.045288, 213.0], [379.357391, 132.0], [404.389587, 120.0], [423.965393, 64.0], [660.630127, 233.0], [687.421326, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,7-Trimethyl-4(1H)-quinolinone (delta mass: 130.0272 Da; putative annotation: N/A; putative formula: C6H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:8982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341395", "EXTRACTSCAN": "19856", "SCANS": "19856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0930000000-81c0774a612b53dbf2c5"}, "peaks": [[143.084106, 25.0], [158.096695, 21.0], [160.844696, 11.0], [166.872406, 12.0], [170.060898, 32.0], [171.068298, 517.0], [184.076508, 89.0], [185.084396, 115.0], [186.091797, 999.0], [197.087006, 21.0], [198.092896, 22.0], [212.110107, 58.0], [224.102798, 10.0], [226.122192, 17.0], [228.138199, 164.0], [238.086105, 26.0], [239.095505, 35.0], [243.843994, 15.0], [254.119003, 112.0], [256.061707, 15.0], [270.216309, 11.0], [272.126801, 245.0], [316.117096, 191.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 666.56 Da; putative annotation: N/A; putative formula: C45H70N4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.611000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_47:scan:29704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341396", "EXTRACTSCAN": "19857", "SCANS": "19857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000002900-b6d41cd1f3bd3777c042"}, "peaks": [[151.046005, 529.0], [699.538818, 506.0], [699.54718, 410.0], [699.559814, 359.0], [701.561523, 520.0], [773.581177, 465.0], [789.5802, 999.0], [789.6026, 474.0], [789.606995, 483.0], [789.611511, 447.0], [789.611511, 479.0], [789.615906, 336.0], [789.615906, 493.0], [790.576111, 244.0], [790.607422, 447.0], [791.61731, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 117.964 Da; putative annotation: N/A; putative formula: C3H3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Pre:scan:4364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341397", "EXTRACTSCAN": "19858", "SCANS": "19858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-0b430014b28ad50af3bb"}, "peaks": [[52.8489, 20.0], [59.013, 33.0], [64.1735, 24.0], [72.196297, 25.0], [72.806, 27.0], [81.833603, 31.0], [87.974297, 23.0], [91.912498, 31.0], [101.024101, 41.0], [112.985497, 98.0], [123.008499, 55.0], [125.024498, 39.0], [138.032196, 88.0], [139.039993, 250.0], [147.044998, 164.0], [149.045303, 122.0], [164.071594, 999.0], [164.0784, 48.0], [165.075195, 87.0], [169.014206, 194.0], [178.710007, 32.0], [232.058899, 202.0], [233.062302, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-(2-methoxy-5-methylphenyl)-2-(9-methyl-6-oxohydropurin-8-ylthio)acetamide CollisionEnergy:102040 (delta mass: 102.0038 Da; putative annotation: N/A; putative formula: C7H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_46:scan:40305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341398", "EXTRACTSCAN": "19859", "SCANS": "19859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0019200000-f7f0ee1e2d33e79f56f4"}, "peaks": [[251.032394, 870.0], [281.996399, 619.0], [342.114594, 497.0], [342.564392, 298.0], [343.326508, 199.0], [343.414795, 64.0], [358.107605, 619.0], [368.686615, 625.0], [370.115814, 123.0], [376.402191, 321.0], [386.099609, 958.0], [386.102692, 532.0], [386.105804, 999.0], [386.108887, 625.0], [387.111694, 421.0], [388.100189, 578.0], [388.641815, 228.0], [414.093292, 596.0], [415.099396, 625.0], [415.102692, 608.0], [416.148895, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 232.1455 Da; putative annotation: N/A; putative formula: C15H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341399", "EXTRACTSCAN": "19860", "SCANS": "19860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9321300000-5af897e2671dd93a5804"}, "peaks": [[53.948799, 80.0], [57.0331, 132.0], [59.012402, 339.0], [68.996902, 62.0], [71.012398, 365.0], [71.337196, 60.0], [72.9916, 110.0], [73.028198, 126.0], [75.007301, 575.0], [85.028, 669.0], [87.007202, 120.0], [89.022697, 82.0], [92.9935, 76.0], [99.007401, 116.0], [102.821297, 74.0], [108.871399, 70.0], [113.023102, 702.0], [115.002602, 117.0], [175.024002, 112.0], [194.949295, 85.0], [249.149094, 592.0], [263.175995, 72.0], [297.801392, 71.0], [304.578705, 79.0], [306.487793, 77.0], [323.854187, 72.0], [331.310913, 89.0], [331.350189, 101.0], [363.180298, 146.0], [425.184906, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 206.0397 Da; putative annotation: N/A; putative formula: C3H6N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341400", "EXTRACTSCAN": "19861", "SCANS": "19861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-9607000000-3736efeeb7a0e33c7b90"}, "peaks": [[52.510899, 29.0], [59.012501, 845.0], [62.032299, 29.0], [71.012398, 402.0], [72.991699, 47.0], [85.028198, 74.0], [89.023201, 231.0], [89.027901, 39.0], [95.012497, 43.0], [96.9589, 43.0], [101.0233, 180.0], [113.022903, 130.0], [119.033401, 122.0], [152.994202, 37.0], [171.101501, 109.0], [175.021103, 727.0], [337.129608, 33.0], [355.086212, 150.0], [370.023499, 33.0], [399.075012, 999.0], [399.130402, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 90.0582 Da; putative annotation: N/A; putative formula: C6H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-15V:scan:2409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341401", "EXTRACTSCAN": "19862", "SCANS": "19862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0690000000-96e41d77503ef16b5520"}, "peaks": [[71.015602, 34.0], [85.031403, 55.0], [89.028503, 38.0], [101.024498, 110.0], [103.029099, 30.0], [113.023499, 11.0], [115.028503, 64.0], [161.042404, 70.0], [161.060303, 76.0], [162.042603, 25.0], [162.054504, 114.0], [163.051498, 305.0], [164.046997, 26.0], [165.041107, 19.0], [253.077103, 79.0], [253.095001, 32.0], [253.1185, 999.0], [253.178802, 24.0], [253.216202, 32.0], [253.235306, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 266.1266 Da; putative annotation: N/A; putative formula: C13H18N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:15221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341402", "EXTRACTSCAN": "19863", "SCANS": "19863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0930200000-39567d61fb04d00c8fec"}, "peaks": [[67.0065, 117.0], [135.008194, 749.0], [135.040802, 999.0], [152.037506, 265.0], [162.073502, 730.0], [164.0755, 734.0], [174.093597, 189.0], [211.124603, 625.0], [239.104095, 886.0], [430.271088, 892.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 193.1269 Da; putative annotation: N/A; putative formula: C15H15NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC4_neg:scan:3896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341403", "EXTRACTSCAN": "19864", "SCANS": "19864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0709000000-21c907bfdc32c17612f0"}, "peaks": [[135.044403, 897.0], [149.060104, 887.0], [150.065201, 612.0], [315.177795, 943.0], [316.178802, 907.0], [361.190887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 296.1102 Da; putative annotation: N/A; putative formula: C9H8N14O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341404", "EXTRACTSCAN": "19865", "SCANS": "19865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-1930000000-ad2aa7eb6c1f0a5320cf"}, "peaks": [[59.012402, 82.0], [71.012398, 92.0], [73.028099, 11.0], [85.028099, 23.0], [87.007202, 31.0], [89.023003, 102.0], [91.802002, 20.0], [101.023003, 77.0], [111.007103, 12.0], [113.023003, 36.0], [117.017998, 11.0], [119.033501, 32.0], [121.028198, 128.0], [137.023499, 24.0], [138.031403, 13.0], [151.059799, 75.0], [153.054596, 301.0], [161.022095, 10.0], [180.042206, 14.0], [181.012299, 44.0], [182.020996, 72.0], [183.029297, 34.0], [196.037003, 45.0], [197.025497, 19.0], [197.030594, 17.0], [197.044601, 999.0], [211.060501, 70.0], [224.032196, 73.0], [225.0401, 17.0], [239.055496, 478.0], [269.065887, 44.0], [281.067688, 10.0], [285.06131, 16.0], [299.076691, 109.0], [326.063202, 12.0], [341.088715, 24.0], [493.153015, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Omeprazole (delta mass: 82.0032 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086620:BIDMC-75-Lipid-Velos-NEG_03Feb17_Lola-WCSH7905:scan:305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341405", "EXTRACTSCAN": "19866", "SCANS": "19866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0739300000-c800f564ed1ce75405fd"}, "peaks": [[178.990402, 16.0], [194.015793, 783.0], [276.018707, 408.0], [335.224609, 11.0], [336.226501, 10.0], [344.107391, 999.0], [425.100891, 25.0], [425.257294, 16.0], [426.109802, 329.0], [426.261108, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 844.4308 Da; putative annotation: N/A; putative formula: C52H64N2O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1023.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep2:scan:2795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341406", "EXTRACTSCAN": "19867", "SCANS": "19867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-5954300400-417eaa6c0361edb0c6e9"}, "peaks": [[71.0131, 496.0], [87.008102, 388.0], [89.023804, 999.0], [101.023598, 558.0], [104.927299, 249.0], [113.023697, 305.0], [119.034401, 279.0], [125.023499, 544.0], [127.9804, 255.0], [143.034195, 540.0], [161.044998, 280.0], [167.148102, 336.0], [214.487305, 263.0], [220.119797, 275.0], [224.839905, 288.0], [237.298996, 278.0], [255.232407, 518.0], [263.0784, 249.0], [303.364899, 615.0], [331.924591, 290.0], [346.66449, 324.0], [397.135986, 396.0], [415.14859, 629.0], [442.316895, 365.0], [484.776093, 340.0], [559.187073, 321.0], [623.523376, 286.0], [721.24408, 937.0], [736.656616, 291.0], [739.25, 598.0], [873.116516, 342.0], [977.47467, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 104.0469 Da; putative annotation: Erythritol; LC-tDDA; CE20; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E11_NEG:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341407", "EXTRACTSCAN": "19868", "SCANS": "19868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9430000000-d55b5a58b4771e4c715c"}, "peaks": [[55.017502, 116.0], [59.012501, 999.0], [69.346497, 112.0], [70.848396, 143.0], [71.012497, 499.0], [73.028, 156.0], [85.028099, 253.0], [86.492798, 90.0], [89.022697, 110.0], [90.054398, 95.0], [101.023102, 183.0], [103.039001, 147.0], [114.950203, 114.0], [119.033501, 110.0], [121.048599, 311.0], [133.049103, 195.0], [135.029907, 309.0], [241.263306, 107.0], [267.071411, 343.0], [267.109009, 646.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 648.2137 Da; putative annotation: Laminaritetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341408", "EXTRACTSCAN": "19869", "SCANS": "19869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-8920002000-0d5af99f4fba2e1bdbed"}, "peaks": [[59.012501, 230.0], [59.3783, 180.0], [69.373199, 215.0], [71.0121, 298.0], [89.023102, 514.0], [96.958801, 999.0], [101.023201, 365.0], [113.022797, 278.0], [122.998398, 211.0], [126.8228, 218.0], [161.045303, 444.0], [162.116699, 242.0], [179.055603, 404.0], [188.807907, 276.0], [225.440094, 243.0], [274.97879, 245.0], [277.162811, 262.0], [610.447083, 271.0], [682.390015, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 1042.5341 Da; putative annotation: (4aR,5R,6aS,6bR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid; putative formula: C52H82O21)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1191.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_2:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341409", "EXTRACTSCAN": "19870", "SCANS": "19870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-4900000000-e38aa90fbc98598cbcfe"}, "peaks": [[52.1703, 54.0], [52.919201, 47.0], [59.012501, 201.0], [61.548401, 46.0], [63.003399, 60.0], [71.012497, 194.0], [73.028, 77.0], [76.940598, 58.0], [85.028099, 527.0], [89.022797, 87.0], [101.023102, 155.0], [103.038696, 112.0], [113.023102, 999.0], [119.033501, 85.0], [127.039101, 138.0], [131.033997, 642.0], [139.824402, 60.0], [143.033798, 172.0], [145.049606, 89.0], [184.836594, 68.0], [205.070099, 114.0], [246.055603, 63.0], [296.036804, 64.0], [349.549408, 68.0], [483.168915, 70.0], [503.336212, 159.0], [518.806213, 61.0], [644.552979, 74.0], [725.615173, 62.0], [793.476013, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 324.0688 Da; putative annotation: N/A; putative formula: C16H22O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096991_n:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341410", "EXTRACTSCAN": "19871", "SCANS": "19871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-e44ecd2501ab68d62808"}, "peaks": [[50.778301, 17.0], [59.012402, 147.0], [71.008598, 24.0], [71.012398, 281.0], [72.9916, 47.0], [73.027802, 40.0], [73.324799, 17.0], [75.007202, 94.0], [81.129097, 17.0], [85.028099, 26.0], [87.043503, 27.0], [89.023102, 224.0], [94.979599, 22.0], [96.958702, 435.0], [97.028099, 25.0], [98.954803, 33.0], [100.704903, 19.0], [101.022903, 84.0], [105.017799, 57.0], [105.301201, 20.0], [113.022903, 74.0], [115.002197, 60.0], [115.696297, 19.0], [117.017502, 20.0], [117.369003, 19.0], [118.403099, 19.0], [128.497803, 18.0], [129.017899, 34.0], [131.033493, 35.0], [133.013, 707.0], [133.049393, 999.0], [135.0289, 28.0], [161.044495, 38.0], [175.023193, 34.0], [179.054993, 34.0], [195.0504, 27.0], [216.908707, 36.0], [221.066498, 30.0], [254.856796, 25.0], [256.854095, 36.0], [311.520111, 20.0], [355.088501, 38.0], [356.971802, 22.0], [376.807709, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 818.4667 Da; putative annotation: N/A; putative formula: C41H70O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.512000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341411", "EXTRACTSCAN": "19872", "SCANS": "19872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qa-3941000000-41642b1ddd6454b98f7d"}, "peaks": [[71.012703, 313.0], [72.992302, 18.0], [85.028297, 66.0], [87.0075, 24.0], [87.043999, 118.0], [89.017799, 32.0], [89.0233, 638.0], [99.007401, 43.0], [101.023102, 61.0], [101.0597, 493.0], [113.023399, 632.0], [113.743301, 16.0], [119.033699, 43.0], [129.065399, 14.0], [131.033997, 538.0], [143.070099, 25.0], [149.044601, 994.0], [191.055496, 436.0], [197.081696, 40.0], [212.276596, 13.0], [225.185394, 52.0], [233.066406, 999.0], [233.100098, 79.0], [253.217102, 43.0], [263.077393, 431.0], [275.113403, 59.0], [301.316315, 13.0], [317.124603, 119.0], [327.623413, 17.0], [342.942596, 18.0], [344.134796, 14.0], [347.133789, 64.0], [347.173096, 37.0], [363.134705, 17.0], [365.145294, 424.0], [451.181213, 50.0], [553.116577, 15.0], [657.427917, 19.0], [687.395996, 30.0], [855.319519, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 666.3614 Da; putative annotation: N/A; putative formula: C33H42N14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341412", "EXTRACTSCAN": "19873", "SCANS": "19873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114s-7900032330-162863271a98459d5640"}, "peaks": [[59.012501, 383.0], [63.484699, 15.0], [68.997498, 14.0], [69.000801, 26.0], [71.012497, 589.0], [72.9916, 31.0], [73.028099, 206.0], [77.089996, 14.0], [83.012299, 44.0], [85.028099, 232.0], [87.007202, 29.0], [89.023003, 221.0], [91.362602, 14.0], [95.012199, 27.0], [97.028099, 21.0], [99.007599, 86.0], [99.0131, 18.0], [99.871803, 16.0], [101.023201, 586.0], [103.038597, 127.0], [113.023102, 276.0], [119.0336, 70.0], [125.023003, 24.0], [127.038803, 125.0], [131.033493, 99.0], [143.033493, 66.0], [145.0495, 65.0], [149.0439, 22.0], [159.028793, 120.0], [161.044601, 717.0], [163.059906, 75.0], [191.055099, 127.0], [340.875397, 15.0], [489.286987, 21.0], [507.296204, 853.0], [653.354919, 682.0], [762.776978, 20.0], [785.396484, 999.0], [845.417419, 958.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GULONIC ACID GAMA-LACTONE (delta mass: 40.9225 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341413", "EXTRACTSCAN": "19874", "SCANS": "19874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5930000000-e591dfcfc2ced94f45c7"}, "peaks": [[53.012798, 65.0], [54.451302, 92.0], [59.012798, 427.0], [61.987301, 189.0], [65.480103, 70.0], [70.2995, 72.0], [71.013, 335.0], [73.476799, 64.0], [74.023804, 147.0], [75.007797, 516.0], [85.028397, 122.0], [87.007896, 179.0], [88.039497, 64.0], [89.0233, 589.0], [89.512901, 66.0], [91.930298, 295.0], [95.517403, 73.0], [98.023499, 256.0], [99.007698, 254.0], [100.039101, 79.0], [107.925598, 103.0], [116.034203, 244.0], [128.070496, 727.0], [129.018097, 474.0], [141.648193, 80.0], [144.029297, 147.0], [145.941299, 115.0], [147.956802, 882.0], [159.030396, 89.0], [161.972198, 551.0], [163.951508, 305.0], [164.037994, 446.0], [164.894699, 140.0], [172.061096, 137.0], [176.045898, 157.0], [177.039703, 598.0], [178.938202, 83.0], [189.968094, 140.0], [192.065399, 360.0], [208.006805, 83.0], [221.036102, 260.0], [233.957596, 999.0], [235.972702, 242.0], [236.058899, 913.0], [236.084198, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 454.1323 Da; putative annotation: N/A; putative formula: C17H26O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341414", "EXTRACTSCAN": "19875", "SCANS": "19875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9812020000-468c1719378f16aeb763"}, "peaks": [[59.012798, 723.0], [65.649803, 442.0], [71.012802, 999.0], [75.0075, 594.0], [89.023598, 541.0], [101.023903, 469.0], [101.413498, 387.0], [104.422401, 412.0], [128.034195, 833.0], [131.032898, 504.0], [133.956299, 404.0], [290.675293, 477.0], [301.845215, 461.0], [314.963196, 502.0], [515.216797, 485.0], [579.351074, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 60.9121 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.953000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341415", "EXTRACTSCAN": "19876", "SCANS": "19876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-6920000000-7ac019a89c49b2fcf185"}, "peaks": [[58.193199, 64.0], [59.012798, 493.0], [60.016201, 137.0], [61.1842, 62.0], [66.108002, 73.0], [71.012901, 177.0], [72.016098, 77.0], [75.007599, 464.0], [76.010902, 85.0], [81.807701, 61.0], [85.028397, 128.0], [86.0317, 104.0], [87.007599, 120.0], [89.0233, 413.0], [90.026802, 151.0], [94.028603, 87.0], [98.032898, 65.0], [99.007797, 210.0], [100.011101, 132.0], [119.049301, 149.0], [128.034302, 79.0], [129.018402, 343.0], [130.0215, 352.0], [147.956802, 593.0], [159.029205, 84.0], [160.033096, 118.0], [161.047302, 551.0], [164.071198, 226.0], [176.070999, 520.0], [177.039398, 283.0], [178.042694, 556.0], [191.946198, 92.0], [194.080795, 132.0], [202.818298, 66.0], [237.061005, 110.0], [238.008698, 72.0], [238.064301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 436.2812 Da; putative annotation: N/A; putative formula: C22H32N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:blank_neg_20221031104436:scan:2621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341416", "EXTRACTSCAN": "19877", "SCANS": "19877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-3902010000-b960a117605205cb9ee0"}, "peaks": [[52.867401, 25.0], [55.6437, 25.0], [63.524502, 32.0], [72.008301, 86.0], [74.023903, 119.0], [78.241699, 55.0], [78.2481, 106.0], [91.1894, 30.0], [93.034103, 123.0], [119.049896, 298.0], [151.111099, 34.0], [163.039597, 357.0], [165.140198, 35.0], [180.066498, 999.0], [180.921295, 34.0], [250.1427, 37.0], [308.788696, 32.0], [312.936401, 43.0], [312.956299, 40.0], [312.987091, 216.0], [332.195587, 35.0], [332.475891, 30.0], [524.927673, 33.0], [570.342224, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 342.0349 Da; putative annotation: N/A; putative formula: C13H6N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341417", "EXTRACTSCAN": "19878", "SCANS": "19878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0911121000-8fa5bb19d72568a99bb8"}, "peaks": [[89.021599, 50.0], [97.027901, 50.0], [99.038597, 43.0], [101.023201, 150.0], [113.0158, 50.0], [115.037201, 50.0], [119.026398, 50.0], [125.023102, 50.0], [131.028702, 50.0], [143.030304, 150.0], [158.046005, 43.0], [161.046005, 999.0], [164.324493, 43.0], [167.563293, 43.0], [179.052795, 496.0], [180.056503, 43.0], [183.010406, 43.0], [190.971802, 43.0], [195.040695, 43.0], [220.9785, 50.0], [250.993698, 43.0], [259.03241, 100.0], [263.074188, 100.0], [281.093109, 50.0], [300.054291, 50.0], [341.023499, 250.0], [383.036011, 100.0], [385.032715, 50.0], [401.964905, 50.0], [425.048004, 50.0], [443.053802, 100.0], [453.019012, 43.0], [461.058899, 100.0], [462.003906, 50.0], [503.091095, 250.0], [510.954803, 43.0], [521.077881, 43.0], [525.028076, 43.0], [545.074829, 50.0], [558.985779, 43.0], [562.956787, 50.0], [563.063477, 50.0], [563.433716, 43.0], [579.01178, 43.0], [600.936218, 43.0], [623.127625, 100.0], [628.964783, 43.0], [634.868103, 50.0], [665.09552, 43.0], [683.197571, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 398.3181 Da; putative annotation: N/A; putative formula: C27H42O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:6138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341418", "EXTRACTSCAN": "19879", "SCANS": "19879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-6100900000-a91f9012acb351e604dd"}, "peaks": [[54.1465, 85.0], [54.148102, 43.0], [54.150501, 64.0], [57.033199, 53.0], [58.004601, 106.0], [59.012501, 642.0], [60.991798, 46.0], [61.986698, 50.0], [71.012497, 677.0], [71.048798, 36.0], [72.991501, 47.0], [73.028, 70.0], [75.007301, 264.0], [83.012497, 56.0], [85.028, 124.0], [87.007202, 60.0], [87.043701, 83.0], [89.023003, 344.0], [99.007202, 61.0], [101.023102, 268.0], [112.015099, 40.0], [113.023201, 160.0], [119.0336, 74.0], [135.043793, 34.0], [161.022995, 143.0], [275.201996, 75.0], [284.03299, 47.0], [293.212402, 106.0], [299.054413, 50.0], [302.986786, 82.0], [322.990509, 116.0], [342.999603, 34.0], [381.316986, 79.0], [395.259003, 73.0], [407.296387, 107.0], [411.290802, 292.0], [423.289398, 476.0], [423.340607, 35.0], [424.294006, 46.0], [425.304901, 154.0], [427.323792, 47.0], [439.28479, 68.0], [441.299713, 48.0], [443.315704, 39.0], [455.277191, 79.0], [467.314911, 74.0], [469.291595, 242.0], [469.335205, 254.0], [487.302887, 999.0], [487.345215, 883.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1232.5827 Da; putative annotation: N/A; putative formula: C59H92O27)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1393.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:11_1_clavu_M_SAMPLE_OE_5-Media_7_A11_Neg:scan:2302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341419", "EXTRACTSCAN": "19880", "SCANS": "19880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-9500000000-7f7d43adab4596a0d3cf"}, "peaks": [[71.012299, 827.0], [73.028, 240.0], [75.007301, 290.0], [76.225403, 70.0], [83.012299, 164.0], [85.027901, 962.0], [87.007301, 348.0], [87.755898, 69.0], [89.022903, 605.0], [94.241997, 61.0], [95.012199, 371.0], [99.007301, 550.0], [101.022797, 999.0], [113.023003, 774.0], [117.794296, 72.0], [119.033401, 250.0], [131.033401, 280.0], [161.044098, 356.0], [213.2939, 76.0], [221.065308, 278.0], [898.726624, 107.0], [1073.389038, 85.0], [1234.516602, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 185.0687 Da; putative annotation: N/A; putative formula: C8H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341420", "EXTRACTSCAN": "19881", "SCANS": "19881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9510100000-ca5fac778e03a2f51cf8"}, "peaks": [[57.034401, 22.0], [58.029598, 61.0], [59.013599, 127.0], [71.013802, 180.0], [72.993103, 69.0], [73.029404, 32.0], [78.959099, 138.0], [80.965103, 21.0], [83.013802, 64.0], [85.029503, 62.0], [86.024597, 21.0], [87.008698, 117.0], [89.024498, 999.0], [94.990402, 19.0], [96.960098, 483.0], [96.963699, 27.0], [96.969597, 57.0], [97.029503, 26.0], [98.024803, 20.0], [99.008904, 36.0], [100.040497, 536.0], [100.044197, 24.0], [101.024498, 116.0], [103.003998, 23.0], [109.029099, 18.0], [110.024696, 22.0], [110.975899, 28.0], [110.985397, 38.0], [111.044899, 27.0], [112.040497, 37.0], [113.024399, 48.0], [119.035301, 82.0], [124.040398, 49.0], [125.024696, 49.0], [129.019302, 31.0], [138.056107, 94.0], [140.035706, 18.0], [142.050797, 87.0], [149.060898, 18.0], [152.034897, 20.0], [154.051193, 38.0], [166.0513, 74.0], [184.061798, 155.0], [202.072495, 50.0], [221.255295, 18.0], [256.082886, 149.0], [274.093201, 289.0], [304.135803, 20.0], [477.134399, 21.0], [477.172089, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 162.0494 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:2120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341421", "EXTRACTSCAN": "19882", "SCANS": "19882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-2198000000-407bbb5ca1836ba1ac3b"}, "peaks": [[78.958504, 59.0], [96.969803, 198.0], [150.979996, 166.0], [210.999893, 437.0], [229.010895, 582.0], [391.068207, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 262.0453 Da; putative annotation: N/A; putative formula: C17H10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341422", "EXTRACTSCAN": "19883", "SCANS": "19883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-5940000000-74a1c01a5ae3eeac4470"}, "peaks": [[71.012604, 407.0], [72.991898, 106.0], [73.028297, 52.0], [83.012703, 42.0], [85.028397, 175.0], [87.0075, 62.0], [89.0233, 594.0], [96.959198, 45.0], [99.007599, 58.0], [99.0439, 298.0], [99.924797, 258.0], [101.023201, 611.0], [103.038902, 35.0], [103.918999, 110.0], [104.927002, 57.0], [113.023499, 217.0], [115.9198, 188.0], [116.9272, 95.0], [118.965202, 33.0], [119.033798, 355.0], [123.044502, 32.0], [125.0233, 178.0], [128.034195, 181.0], [135.065308, 362.0], [136.989899, 92.0], [141.935303, 121.0], [143.033798, 58.0], [146.960403, 47.0], [152.010803, 44.0], [161.044495, 350.0], [163.059906, 32.0], [167.033493, 61.0], [168.980804, 33.0], [174.955399, 107.0], [179.033203, 33.0], [179.055496, 215.0], [191.018906, 40.0], [201.076004, 33.0], [212.9702, 89.0], [231.0121, 175.0], [241.001297, 37.0], [241.907501, 44.0], [251.113403, 155.0], [279.108185, 106.0], [297.119385, 999.0], [298.122009, 121.0], [315.071899, 151.0], [339.126099, 38.0], [404.967712, 41.0], [441.160187, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 425.1764 Da; putative annotation: N/A; putative formula: C11H31N11O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341423", "EXTRACTSCAN": "19884", "SCANS": "19884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0901-3930030000-cb581b827f4141989bbb"}, "peaks": [[85.028297, 120.0], [87.007896, 45.0], [89.023201, 411.0], [95.012802, 23.0], [97.028297, 35.0], [99.007599, 828.0], [100.010803, 37.0], [101.023201, 450.0], [112.015297, 32.0], [113.0233, 497.0], [119.033798, 160.0], [123.080399, 210.0], [125.023499, 158.0], [131.033905, 157.0], [137.096207, 33.0], [143.033997, 139.0], [149.044601, 251.0], [152.083298, 106.0], [153.091202, 155.0], [155.034103, 51.0], [159.029205, 71.0], [161.044693, 640.0], [162.048096, 30.0], [163.111893, 200.0], [167.034302, 81.0], [179.055603, 120.0], [189.128006, 203.0], [191.055496, 331.0], [203.055405, 79.0], [205.122803, 174.0], [206.126404, 28.0], [207.138596, 865.0], [208.141495, 65.0], [223.133804, 60.0], [225.1492, 209.0], [233.065994, 23.0], [321.171112, 36.0], [367.177704, 42.0], [369.192993, 38.0], [385.188385, 51.0], [387.202515, 160.0], [461.129211, 41.0], [501.236298, 27.0], [517.22998, 127.0], [518.230896, 43.0], [519.244995, 999.0], [520.248291, 212.0], [559.239075, 22.0], [561.255615, 154.0], [562.260071, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 416.112 Da; putative annotation: N/A; putative formula: C22H16N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "584.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341424", "EXTRACTSCAN": "19885", "SCANS": "19885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0910000000-79115c50d37431e5f44a"}, "peaks": [[122.057503, 106.0], [138.056595, 113.0], [150.056396, 708.0], [166.052704, 248.0], [168.067505, 999.0], [249.128906, 152.0], [274.123505, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 204.0615 Da; putative annotation: N/A; putative formula: C5H12N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341425", "EXTRACTSCAN": "19886", "SCANS": "19886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0140900000-9b4e4963e65f8350cba1"}, "peaks": [[78.959099, 74.0], [80.965103, 26.0], [96.970001, 110.0], [123.034401, 60.0], [128.038895, 22.0], [130.085495, 22.0], [138.980194, 58.0], [145.097504, 47.0], [171.077301, 13.0], [184.041595, 26.0], [185.058395, 13.0], [195.113495, 102.0], [223.001099, 58.0], [239.064301, 60.0], [239.104904, 256.0], [241.012497, 660.0], [311.132507, 34.0], [401.158813, 283.0], [445.093597, 41.0], [445.133606, 31.0], [445.149902, 41.0], [463.081604, 999.0], [463.134796, 189.0], [463.154785, 52.0], [463.179596, 262.0], [463.19101, 21.0], [463.206696, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-Val (delta mass: 44.0251 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_03:scan:3754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341426", "EXTRACTSCAN": "19887", "SCANS": "19887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1490000000-7c930a6981b768a3508f"}, "peaks": [[57.373299, 20.0], [60.051399, 22.0], [74.023201, 115.0], [87.055, 47.0], [96.240501, 27.0], [116.070198, 407.0], [127.049797, 121.0], [129.102097, 87.0], [169.097305, 37.0], [183.113693, 27.0], [199.165802, 67.0], [200.139297, 365.0], [244.129196, 999.0], [250.847107, 26.0], [255.9888, 29.0], [258.144806, 53.0], [288.154114, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-(1H-indol-3-yl)butanoic acid (delta mass: 42.9913 Da; putative annotation: N/A; putative formula: CHNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P53:scan:30038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341427", "EXTRACTSCAN": "19888", "SCANS": "19888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0890000000-59a85fbc62b710062daa"}, "peaks": [[111.054398, 701.0], [116.074898, 850.0], [173.077393, 745.0], [185.0448, 482.0], [187.080002, 88.0], [215.065994, 526.0], [218.085007, 999.0], [243.060898, 526.0], [243.0634, 508.0], [244.072693, 508.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 115.0404 Da; putative annotation: N/A; putative formula: C2H6N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P66:scan:18431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341428", "EXTRACTSCAN": "19889", "SCANS": "19889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-5076c8ffe57e8fc1670a"}, "peaks": [[106.261101, 76.0], [126.014999, 686.0], [142.001999, 496.0], [144.027695, 702.0], [151.480804, 76.0], [161.942505, 76.0], [172.0233, 465.0], [213.048004, 404.0], [213.048004, 671.0], [213.052597, 397.0], [214.046494, 480.0], [214.537292, 191.0], [255.021301, 488.0], [255.021301, 610.0], [257.024811, 336.0], [257.027313, 869.0], [257.03241, 351.0], [257.035004, 519.0], [257.035004, 869.0], [257.035004, 915.0], [257.037506, 717.0], [257.037506, 976.0], [257.0401, 999.0], [257.098694, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 80.0353 Da; putative annotation: N/A; putative formula: C4H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN02_NEGATIVE:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341429", "EXTRACTSCAN": "19890", "SCANS": "19890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2930000000-f277d237e2702cfea950"}, "peaks": [[57.033298, 25.0], [59.012501, 20.0], [75.007599, 17.0], [79.955902, 165.0], [79.960297, 11.0], [83.049004, 13.0], [87.0438, 75.0], [97.064598, 18.0], [101.059402, 20.0], [108.052101, 26.0], [116.0494, 10.0], [122.096397, 11.0], [130.084198, 13.0], [134.006897, 12.0], [135.044601, 13.0], [136.075607, 102.0], [137.023499, 36.0], [137.079102, 999.0], [143.089096, 19.0], [146.844299, 10.0], [199.096405, 10.0], [216.991394, 14.0], [217.014999, 23.0], [217.036301, 348.0], [217.108002, 110.0], [217.127594, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 584.1718 Da; putative annotation: N/A; putative formula: C23H40N2O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC65:scan:430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341430", "EXTRACTSCAN": "19891", "SCANS": "19891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbm-9610210100-fad2f1c459fc131ac6b2"}, "peaks": [[53.827202, 97.0], [55.694801, 91.0], [55.7136, 98.0], [59.012299, 208.0], [69.823196, 113.0], [70.131104, 95.0], [71.0121, 495.0], [73.027802, 540.0], [83.012199, 121.0], [83.877098, 114.0], [89.022797, 488.0], [91.905701, 715.0], [97.027901, 224.0], [101.023003, 971.0], [113.022697, 156.0], [139.726196, 126.0], [145.0495, 180.0], [161.044006, 999.0], [179.054596, 211.0], [221.065903, 210.0], [259.02121, 112.0], [265.094788, 153.0], [307.103485, 168.0], [427.144012, 792.0], [547.1875, 144.0], [589.195129, 247.0], [745.216614, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 109.9985 Da; putative annotation: N/A; putative formula: CH-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Sept_m33:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341431", "EXTRACTSCAN": "19892", "SCANS": "19892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-9511000000-4c1f69f4839ae91b82f4"}, "peaks": [[58.963001, 47.0], [68.990402, 44.0], [70.024597, 42.0], [71.041298, 103.0], [71.044701, 57.0], [74.0196, 108.0], [75.744003, 41.0], [78.954697, 448.0], [79.9533, 74.0], [80.961601, 67.0], [84.042397, 41.0], [87.006104, 427.0], [89.021698, 50.0], [96.959, 158.0], [96.968903, 61.0], [98.060204, 999.0], [99.055603, 97.0], [100.039597, 59.0], [103.918999, 53.0], [104.034698, 83.0], [124.005898, 154.0], [126.055199, 43.0], [127.051201, 50.0], [129.102707, 255.0], [130.065399, 61.0], [130.086502, 74.0], [131.082108, 106.0], [170.045303, 847.0], [182.211899, 51.0], [192.029099, 60.0], [210.615402, 42.0], [259.017487, 80.0], [287.035889, 74.0], [290.087799, 250.0], [303.007904, 261.0], [333.042694, 54.0], [337.096497, 57.0], [354.347412, 55.0], [357.212799, 62.0], [387.226807, 83.0], [416.234985, 83.0], [417.235809, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 395.194 Da; putative annotation: N/A; putative formula: C20H29NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_G1:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341432", "EXTRACTSCAN": "19893", "SCANS": "19893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9710100000-f5b47b917c9e6152f8f5"}, "peaks": [[59.0131, 413.0], [61.0284, 133.0], [61.745201, 144.0], [61.987801, 327.0], [64.989799, 154.0], [71.013199, 418.0], [82.951103, 142.0], [89.024101, 999.0], [101.024101, 485.0], [119.033401, 186.0], [131.035095, 471.0], [147.183105, 160.0], [149.045807, 466.0], [191.055801, 433.0], [214.749603, 161.0], [243.007599, 168.0], [367.164612, 166.0], [411.316315, 216.0], [438.041809, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 206.0797 Da; putative annotation: N/A; putative formula: C9H18OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A15M_Neg_MS2_rep1:scan:274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341433", "EXTRACTSCAN": "19894", "SCANS": "19894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9727000000-218af3f07efb22f13f5e"}, "peaks": [[57.033901, 65.0], [59.013302, 455.0], [69.680298, 79.0], [69.682404, 209.0], [71.013496, 345.0], [72.992798, 91.0], [73.029099, 87.0], [78.958801, 74.0], [80.964897, 170.0], [83.013603, 193.0], [85.029404, 480.0], [87.008698, 204.0], [89.024498, 288.0], [96.960297, 369.0], [97.029701, 71.0], [99.008904, 209.0], [99.045303, 187.0], [101.024696, 331.0], [109.0298, 70.0], [111.045502, 76.0], [113.024597, 337.0], [115.0401, 70.0], [116.928802, 80.0], [125.024399, 213.0], [127.040298, 341.0], [129.019608, 81.0], [138.056396, 70.0], [145.050797, 211.0], [175.076401, 208.0], [175.113098, 66.0], [177.077103, 302.0], [177.092407, 71.0], [193.072098, 193.0], [193.086807, 66.0], [201.093002, 71.0], [219.102997, 219.0], [219.113602, 74.0], [220.098297, 78.0], [237.113495, 81.0], [263.092407, 161.0], [263.104614, 187.0], [273.109589, 78.0], [281.103394, 190.0], [307.080811, 79.0], [323.136505, 405.0], [325.090393, 406.0], [369.045105, 409.0], [369.079315, 999.0], [369.1203, 490.0], [369.142303, 292.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 268.0732 Da; putative annotation: N/A; putative formula: C8H16N2O6S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341434", "EXTRACTSCAN": "19895", "SCANS": "19895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4914000000-29b21d5e60dd9c02b112"}, "peaks": [[57.034698, 32.0], [59.013901, 31.0], [65.003304, 38.0], [68.998497, 26.0], [69.034599, 58.0], [80.026901, 31.0], [81.034599, 291.0], [83.014, 156.0], [93.034599, 197.0], [95.014, 34.0], [95.050301, 302.0], [97.029503, 121.0], [99.045197, 102.0], [107.0504, 25.0], [109.029404, 112.0], [117.034897, 38.0], [119.050301, 245.0], [121.029701, 54.0], [122.0373, 53.0], [123.045197, 311.0], [125.024498, 232.0], [133.029694, 26.0], [135.045303, 36.0], [137.024506, 85.0], [137.060806, 170.0], [139.0401, 41.0], [145.029495, 24.0], [147.045303, 54.0], [151.040207, 46.0], [161.024796, 30.0], [165.019501, 25.0], [165.055695, 65.0], [167.035095, 448.0], [177.019608, 57.0], [179.035202, 118.0], [189.019501, 188.0], [189.055801, 97.0], [190.026794, 29.0], [191.035095, 36.0], [197.0457, 43.0], [209.0457, 136.0], [216.007095, 24.0], [217.014496, 62.0], [219.029495, 29.0], [221.046097, 26.0], [273.077301, 127.0], [285.078094, 29.0], [315.087799, 999.0], [341.066803, 207.0], [345.098206, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Amino-1-(2-amino-3-hydroxyphenyl)propan-1-one (delta mass: 79.9458 Da; putative annotation: N/A; putative formula: HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_57NEG:scan:5001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341435", "EXTRACTSCAN": "19896", "SCANS": "19896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1930000000-b9caf139967bf61045b8"}, "peaks": [[60.340302, 38.0], [60.5368, 35.0], [75.194801, 34.0], [79.957802, 169.0], [92.0271, 89.0], [93.445396, 37.0], [102.9496, 191.0], [123.009499, 95.0], [128.811401, 33.0], [135.082504, 47.0], [136.017502, 57.0], [137.025101, 97.0], [146.939301, 124.0], [146.961807, 36.0], [151.077499, 46.0], [175.242401, 32.0], [178.950104, 206.0], [179.0728, 999.0], [187.762695, 34.0], [195.960297, 32.0], [216.982697, 45.0], [219.032898, 107.0], [220.847397, 72.0], [222.844101, 129.0], [224.565994, 45.0], [235.714203, 31.0], [258.906311, 58.0], [259.012787, 66.0], [259.030396, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 16.1424 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_1-neg_2ndbatch:scan:16763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341436", "EXTRACTSCAN": "19897", "SCANS": "19897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0139000000-45c8d8c46196f11404c7"}, "peaks": [[180.9254, 24.0], [193.927399, 30.0], [199.121201, 545.0], [226.861404, 49.0], [235.029602, 358.0], [236.0728, 79.0], [237.022293, 117.0], [240.872696, 139.0], [247.147202, 23.0], [269.954895, 38.0], [290.952393, 40.0], [299.229614, 65.0], [303.901398, 38.0], [314.501007, 216.0], [316.086487, 62.0], [317.484711, 293.0], [328.998901, 30.0], [331.242096, 120.0], [355.083405, 108.0], [356.748413, 76.0], [357.944397, 41.0], [359.146393, 999.0], [360.250397, 90.0], [374.292786, 244.0], [375.127594, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 74.0349 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:9596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341437", "EXTRACTSCAN": "19898", "SCANS": "19898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-0590000000-a6a9c43877be3fd37deb"}, "peaks": [[130.048004, 88.0], [131.051605, 133.0], [143.886093, 47.0], [158.032898, 366.0], [159.040604, 489.0], [173.059006, 204.0], [174.063797, 230.0], [174.069504, 102.0], [205.074203, 278.0], [218.056, 999.0], [218.072205, 172.0], [233.0672, 355.0], [233.083298, 59.0], [233.144806, 59.0], [233.156998, 977.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 48.021 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_C12:scan:160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341438", "EXTRACTSCAN": "19899", "SCANS": "19899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000w-5930000000-d060ee3d1f0cee85834d"}, "peaks": [[51.2962, 96.0], [52.677799, 100.0], [53.637001, 99.0], [59.0131, 314.0], [64.858498, 107.0], [66.946198, 88.0], [69.578697, 99.0], [71.326202, 131.0], [73.028801, 188.0], [80.916603, 115.0], [83.049599, 164.0], [85.029297, 182.0], [89.676697, 106.0], [91.285004, 112.0], [95.050301, 135.0], [99.045097, 284.0], [110.913696, 117.0], [112.518303, 111.0], [113.061096, 149.0], [115.003899, 115.0], [129.240494, 138.0], [130.063904, 147.0], [134.726303, 108.0], [137.024597, 165.0], [139.076202, 127.0], [158.940094, 163.0], [165.019608, 558.0], [180.042999, 815.0], [181.087906, 149.0], [195.066193, 999.0], [199.097702, 198.0], [201.077103, 207.0], [207.030304, 180.0], [225.077393, 204.0], [243.087006, 603.0], [243.1241, 445.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 109.0496 Da; putative annotation: N/A; putative formula: C2H3N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_47_pellet-9d_3_IR02_NA_062:scan:4974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341439", "EXTRACTSCAN": "19900", "SCANS": "19900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-2911100000-fd557a7026f37546f47b"}, "peaks": [[50.858898, 109.0], [56.009701, 109.0], [59.7421, 109.0], [69.456299, 114.0], [89.024498, 249.0], [101.024696, 201.0], [108.042503, 999.0], [117.412498, 117.0], [119.034897, 235.0], [135.538605, 143.0], [179.056107, 461.0], [221.067703, 140.0], [269.959015, 139.0], [292.258209, 141.0], [341.111389, 149.0], [379.50061, 142.0], [450.161102, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 158.012 Da; putative annotation: N/A; putative formula: C8H2N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:177_p12_30min_VM_UR_Claudia_r1_DDA_NEG:scan:132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341440", "EXTRACTSCAN": "19901", "SCANS": "19901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-3932000000-2db7571272ecf945e0dd"}, "peaks": [[85.401703, 119.0], [88.912498, 42.0], [90.861397, 39.0], [90.879997, 90.0], [90.885696, 51.0], [90.893097, 84.0], [90.904602, 84.0], [90.911499, 64.0], [90.9366, 64.0], [90.944, 68.0], [90.962402, 67.0], [90.989601, 75.0], [91.014297, 43.0], [115.003799, 73.0], [120.266403, 72.0], [126.938797, 62.0], [126.959801, 63.0], [127.004097, 67.0], [127.011597, 76.0], [127.022301, 40.0], [127.058296, 48.0], [127.099701, 45.0], [143.127304, 63.0], [175.024506, 999.0], [182.996597, 45.0], [189.601395, 57.0], [189.617905, 75.0], [189.652405, 57.0], [189.696106, 73.0], [189.720703, 44.0], [189.754303, 54.0], [189.802902, 54.0], [189.825897, 39.0], [189.880203, 49.0], [191.8936, 75.0], [193.034805, 54.0], [200.053299, 50.0], [200.951599, 77.0], [239.7005, 64.0], [263.048889, 62.0], [283.852905, 185.0], [283.951904, 39.0], [291.035095, 386.0], [307.881897, 49.0], [313.566498, 43.0], [313.691803, 38.0], [333.047791, 112.0], [341.6073, 198.0], [343.573303, 61.0], [349.143188, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 355.2399 Da; putative annotation: N/A; putative formula: C17H33N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_08:scan:41960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341441", "EXTRACTSCAN": "19902", "SCANS": "19902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0100190000-89e9aae8f71798f6731a"}, "peaks": [[192.024002, 417.0], [475.2164, 268.0], [519.2677, 390.0], [519.274902, 163.0], [519.274902, 999.0], [519.278503, 105.0], [519.278503, 268.0], [520.274597, 305.0], [521.268127, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 324.1207 Da; putative annotation: N/A; putative formula: C16H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_109RZM_SKWD-24-1-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run631:scan:1671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341442", "EXTRACTSCAN": "19903", "SCANS": "19903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-3914000000-e8dfedcc7bf41b65b1ad"}, "peaks": [[69.0345, 25.0], [71.013802, 195.0], [73.029404, 105.0], [81.0345, 21.0], [83.013802, 36.0], [83.050201, 33.0], [85.029404, 102.0], [89.024399, 144.0], [97.029503, 66.0], [101.024399, 214.0], [103.0401, 193.0], [109.029404, 11.0], [111.045197, 58.0], [113.024498, 26.0], [115.040199, 11.0], [119.035004, 116.0], [121.029503, 15.0], [123.045097, 42.0], [125.024399, 317.0], [127.0401, 33.0], [131.035095, 11.0], [133.065903, 402.0], [137.024307, 13.0], [143.035004, 31.0], [145.050705, 67.0], [155.035004, 26.0], [161.0457, 14.0], [163.061203, 475.0], [173.495102, 14.0], [173.503601, 17.0], [202.078796, 135.0], [202.095901, 29.0], [202.100693, 20.0], [205.071899, 23.0], [247.082306, 74.0], [289.092987, 40.0], [307.103485, 999.0], [307.121887, 13.0], [423.129913, 54.0], [441.176605, 70.0], [487.182098, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 864.4518 Da; putative annotation: N/A; putative formula: C59H56N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1043.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341443", "EXTRACTSCAN": "19904", "SCANS": "19904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5900000000-c820becadc180870bb68"}, "peaks": [[72.991997, 21.0], [73.028297, 73.0], [79.850899, 16.0], [83.012703, 58.0], [83.797302, 15.0], [85.023903, 18.0], [85.028503, 185.0], [87.0075, 40.0], [87.028702, 15.0], [89.023399, 999.0], [89.028603, 17.0], [89.029701, 30.0], [95.013199, 27.0], [97.028198, 69.0], [99.007599, 26.0], [101.023399, 549.0], [113.0149, 31.0], [113.023499, 489.0], [115.0383, 19.0], [119.033798, 100.0], [124.015701, 205.0], [125.023499, 191.0], [131.034195, 124.0], [132.985703, 17.0], [143.033798, 74.0], [149.044998, 91.0], [161.0448, 653.0], [179.055099, 57.0], [186.867798, 18.0], [303.134705, 38.0], [303.174896, 30.0], [607.362793, 23.0], [793.437805, 76.0], [805.441772, 21.0], [955.49292, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 756.4228 Da; putative annotation: N/A; putative formula: C40H61N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "935.479000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341444", "EXTRACTSCAN": "19905", "SCANS": "19905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6900000021-c918f6c4def8dd8ff8f7"}, "peaks": [[70.324997, 105.0], [71.012703, 598.0], [85.028397, 157.0], [89.0233, 999.0], [99.848801, 95.0], [101.023399, 610.0], [102.794502, 95.0], [113.023499, 583.0], [119.034103, 250.0], [143.034195, 278.0], [146.639008, 99.0], [155.033798, 93.0], [161.044693, 295.0], [179.055496, 298.0], [225.132507, 193.0], [829.333984, 121.0], [899.490417, 465.0], [935.476196, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenylosuccinic acid (delta mass: 324.0389 Da; putative annotation: N/A; putative formula: C9H8N8O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:3295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341445", "EXTRACTSCAN": "19906", "SCANS": "19906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900100-088b2b295fa49a072f3e"}, "peaks": [[323.023407, 57.0], [364.087402, 46.0], [400.06311, 40.0], [444.046692, 25.0], [462.071289, 999.0], [786.117615, 133.0], [786.148926, 34.0], [786.239929, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 175.0451 Da; putative annotation: N/A; putative formula: C2H5N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:2110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341446", "EXTRACTSCAN": "19907", "SCANS": "19907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0003190200-e7086cb4f9d5093f1478"}, "peaks": [[174.043503, 13.0], [306.075409, 33.0], [328.047211, 175.0], [346.053711, 145.0], [408.026794, 38.0], [426.012512, 29.0], [447.999786, 120.0], [540.048889, 999.0], [715.094116, 176.0], [715.122375, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 101.9406 Da; putative annotation: N/A; putative formula: C2H-2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341447", "EXTRACTSCAN": "19908", "SCANS": "19908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0590000000-390c80ed6f04b5be816f"}, "peaks": [[65.793602, 41.0], [119.527199, 44.0], [173.035004, 108.0], [182.159698, 41.0], [187.050507, 563.0], [194.806198, 46.0], [219.711197, 214.0], [242.986206, 107.0], [245.001694, 999.0], [246.164703, 41.0], [265.167999, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-phosphogluconic acid CollisionEnergy:102040 (delta mass: 212.1003 Da; putative annotation: N/A; putative formula: C10H18N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_HEG14_Ra.ac._1-B,7_01_16821:scan:817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341448", "EXTRACTSCAN": "19909", "SCANS": "19909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-3191000000-582a579d3bf540aa78cc"}, "peaks": [[54.619999, 83.0], [65.164299, 91.0], [67.9105, 85.0], [79.953598, 88.0], [80.306999, 91.0], [95.9515, 88.0], [96.958702, 925.0], [97.955002, 105.0], [98.257401, 159.0], [98.965302, 97.0], [103.055901, 111.0], [124.055901, 120.0], [128.039505, 131.0], [169.056396, 137.0], [193.056198, 122.0], [195.064804, 273.0], [200.003601, 142.0], [201.057907, 94.0], [205.093002, 102.0], [208.0905, 97.0], [217.049301, 100.0], [224.004395, 122.0], [225.022293, 97.0], [231.001404, 97.0], [238.119202, 88.0], [239.052094, 219.0], [245.072296, 91.0], [252.967194, 91.0], [260.026794, 131.0], [261.039612, 125.0], [273.081604, 128.0], [274.090393, 83.0], [274.931305, 91.0], [275.021088, 515.0], [276.036896, 88.0], [279.086395, 100.0], [279.1763, 114.0], [280.252411, 117.0], [289.034485, 379.0], [290.044006, 999.0], [291.058502, 125.0], [296.116791, 97.0], [304.061707, 216.0], [306.043488, 94.0], [313.001801, 108.0], [315.043213, 83.0], [371.004089, 108.0], [383.124908, 97.0], [411.100403, 102.0], [480.454407, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 18.0098 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Brachy-4-437-4-R_IR02__276:scan:5079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341449", "EXTRACTSCAN": "19910", "SCANS": "19910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-3890000000-7521f32c6a2b9d792802"}, "peaks": [[50.346298, 25.0], [50.597, 23.0], [61.999699, 26.0], [71.012299, 55.0], [85.028297, 184.0], [85.567802, 30.0], [89.022797, 33.0], [99.924004, 36.0], [101.022903, 59.0], [120.1334, 36.0], [131.033798, 248.0], [158.590805, 34.0], [191.055099, 645.0], [209.002106, 44.0], [209.066406, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 120.045 Da; putative annotation: N/A; putative formula: C3H9N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080952:Person02_plasma_youth_NEG:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341450", "EXTRACTSCAN": "19911", "SCANS": "19911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-3e71cd20ea9bf574b9af"}, "peaks": [[126.055702, 12.0], [126.056801, 14.0], [126.0578, 10.0], [144.064194, 18.0], [144.065598, 32.0], [144.066895, 39.0], [144.068207, 32.0], [144.069504, 19.0], [170.039902, 18.0], [170.041595, 99.0], [170.043304, 234.0], [170.044998, 352.0], [170.0466, 369.0], [170.048294, 272.0], [170.050003, 131.0], [170.051697, 32.0], [188.049194, 56.0], [188.051193, 269.0], [188.053101, 630.0], [188.055099, 949.0], [188.057007, 999.0], [188.059006, 740.0], [188.060898, 362.0], [188.062897, 91.0], [197.315994, 14.0], [197.3181, 14.0], [264.100098, 34.0], [264.103394, 77.0], [264.106598, 113.0], [264.109894, 115.0], [264.113098, 82.0], [264.116394, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 474.3722 Da; putative annotation: N/A; putative formula: C31H46N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097063_n:scan:2503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341451", "EXTRACTSCAN": "19912", "SCANS": "19912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9600000000-02303f68ed56049ea285"}, "peaks": [[56.709301, 264.0], [59.012299, 818.0], [61.986599, 560.0], [71.012398, 724.0], [73.007698, 285.0], [77.017097, 241.0], [79.772598, 267.0], [83.055603, 322.0], [89.022797, 944.0], [94.702904, 264.0], [113.0233, 364.0], [119.033798, 360.0], [125.095901, 459.0], [159.029495, 379.0], [166.891205, 290.0], [179.055206, 362.0], [187.097, 999.0], [254.936295, 320.0], [438.105988, 303.0], [546.170593, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 172.0923 Da; putative annotation: N/A; putative formula: C9H16OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:6322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341452", "EXTRACTSCAN": "19913", "SCANS": "19913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06yc-9300000000-0ee9cc80285a59682547"}, "peaks": [[58.559299, 213.0], [59.012501, 707.0], [67.066002, 218.0], [69.221901, 222.0], [71.012604, 622.0], [72.9916, 311.0], [85.028198, 999.0], [89.765503, 230.0], [91.803398, 306.0], [113.023102, 645.0], [114.850403, 257.0], [193.034393, 378.0], [359.759094, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-2-amine, 4,5-dihydro-N-[4-[[4-(1-methylethoxy)phenyl]methyl]phenyl]- (delta mass: 289.251 Da; putative annotation: N/A; putative formula: C12H32N7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P13:scan:24421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341453", "EXTRACTSCAN": "19914", "SCANS": "19914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gba-0097400000-4d0fca6efa8670303849"}, "peaks": [[135.527802, 70.0], [233.157806, 753.0], [262.528503, 70.0], [264.132294, 528.0], [265.145691, 577.0], [265.148193, 760.0], [266.150513, 239.0], [271.030701, 70.0], [308.180115, 577.0], [339.198212, 492.0], [395.309906, 999.0], [399.262604, 317.0], [400.479614, 450.0], [401.1604, 471.0], [419.265594, 359.0], [463.276215, 274.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 328.1158 Da; putative annotation: N/A; putative formula: C15H20O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_G4:scan:1047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341454", "EXTRACTSCAN": "19915", "SCANS": "19915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015d-1901000000-a8b5c2e7e91217cee0a2"}, "peaks": [[50.318699, 49.0], [59.013199, 76.0], [72.088402, 63.0], [87.008904, 80.0], [91.916801, 98.0], [91.9217, 69.0], [113.025398, 67.0], [123.566902, 68.0], [126.690498, 72.0], [137.024796, 121.0], [153.018997, 135.0], [153.056305, 160.0], [168.042801, 999.0], [181.014999, 111.0], [182.022995, 179.0], [183.032593, 95.0], [183.066299, 426.0], [196.039001, 105.0], [197.045502, 892.0], [197.0616, 74.0], [198.343796, 60.0], [212.443893, 63.0], [341.088501, 613.0], [525.16333, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 289.0949 Da; putative annotation: N/A; putative formula: C15H15NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341455", "EXTRACTSCAN": "19916", "SCANS": "19916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1900000000-1593a0b9c1fbf162d0a7"}, "peaks": [[58.836601, 14.0], [59.016602, 142.0], [71.015999, 103.0], [81.037003, 11.0], [83.014198, 11.0], [85.030899, 75.0], [87.013702, 11.0], [89.025703, 424.0], [97.029404, 20.0], [101.024498, 38.0], [113.0243, 57.0], [119.033699, 27.0], [125.0243, 156.0], [128.051498, 138.0], [129.657806, 30.0], [130.066406, 999.0], [131.035095, 116.0], [131.069901, 56.0], [143.035004, 82.0], [144.046799, 15.0], [149.044601, 301.0], [156.045502, 79.0], [160.038605, 18.0], [161.045395, 809.0], [162.055099, 36.0], [174.055298, 509.0], [175.061005, 21.0], [179.054398, 133.0], [188.037003, 14.0], [188.071899, 27.0], [198.054703, 20.0], [203.054794, 13.0], [206.045898, 40.0], [245.067703, 44.0], [246.072495, 19.0], [251.078796, 54.0], [293.085205, 27.0], [311.099609, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 88.0158 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RM_BESC-351-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1033:scan:5193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341456", "EXTRACTSCAN": "19917", "SCANS": "19917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-4915000000-52b0820ecd18433ad9c3"}, "peaks": [[51.513901, 54.0], [56.931, 48.0], [59.0131, 112.0], [63.659698, 53.0], [65.288902, 50.0], [71.013298, 62.0], [87.0084, 471.0], [92.831802, 48.0], [100.040398, 759.0], [101.024696, 67.0], [101.311897, 60.0], [106.434402, 50.0], [111.4944, 52.0], [112.040298, 174.0], [119.034897, 68.0], [123.799896, 62.0], [128.035095, 120.0], [148.719193, 53.0], [173.253998, 52.0], [185.266998, 61.0], [190.372299, 54.0], [191.979294, 54.0], [255.594193, 56.0], [278.087585, 80.0], [281.774414, 66.0], [298.443604, 51.0], [304.051514, 53.0], [308.098694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 282.256 Da; putative annotation: N/A; putative formula: C18H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:7982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341457", "EXTRACTSCAN": "19918", "SCANS": "19918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0396080000-855091a0d9fd2ce0f6cc"}, "peaks": [[93.366096, 28.0], [96.968201, 41.0], [97.0644, 31.0], [135.080093, 53.0], [135.794006, 24.0], [147.043793, 50.0], [149.679794, 23.0], [152.994507, 259.0], [153.997406, 73.0], [154.998901, 61.0], [163.038696, 75.0], [178.645599, 26.0], [183.080093, 36.0], [195.411697, 25.0], [199.075104, 34.0], [200.083801, 147.0], [215.070694, 30.0], [215.106903, 113.0], [217.086502, 123.0], [231.101395, 94.0], [233.117996, 370.0], [241.012894, 42.0], [242.013794, 29.0], [268.94281, 28.0], [279.231995, 129.0], [280.235291, 66.0], [281.247986, 319.0], [282.964111, 34.0], [283.263702, 39.0], [297.147797, 61.0], [299.131104, 41.0], [312.601013, 28.0], [313.144897, 97.0], [315.1604, 999.0], [330.149689, 29.0], [529.302185, 28.0], [597.294922, 974.0], [597.414673, 505.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 110.0735 Da; putative annotation: N/A; putative formula: C7H10O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341458", "EXTRACTSCAN": "19919", "SCANS": "19919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7950000000-c8ce27ed7093fea49b78"}, "peaks": [[57.033699, 302.0], [59.012798, 635.0], [71.012802, 296.0], [71.049202, 143.0], [72.992203, 236.0], [73.028297, 434.0], [75.007401, 160.0], [80.964203, 167.0], [81.0336, 132.0], [83.0495, 237.0], [85.028503, 554.0], [87.007896, 309.0], [87.044403, 277.0], [95.049599, 183.0], [97.028603, 220.0], [97.064903, 201.0], [99.044296, 288.0], [101.023399, 750.0], [107.049301, 151.0], [109.065102, 253.0], [111.044296, 245.0], [113.060097, 264.0], [115.0392, 166.0], [121.065102, 160.0], [123.044296, 244.0], [123.081001, 167.0], [125.059502, 353.0], [127.039299, 170.0], [127.075897, 146.0], [137.060303, 280.0], [139.039398, 127.0], [139.075607, 361.0], [151.075897, 273.0], [153.054794, 132.0], [153.091599, 248.0], [163.075195, 144.0], [165.090805, 331.0], [167.070602, 147.0], [181.086395, 145.0], [191.108002, 156.0], [209.081299, 126.0], [209.118195, 200.0], [219.679901, 349.0], [227.083496, 328.0], [253.110001, 145.0], [270.989685, 148.0], [271.029297, 180.0], [271.080688, 675.0], [271.118713, 999.0], [271.155396, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[4-[Acetyl(hydroxy)amino]butylcarbamoyl]-5-[3-[acetyl(hydroxy)amino]propylamino]-3-hydroxy-5-oxopentanoic acid (delta mass: 43.9829 Da; putative annotation: N/A; putative formula: N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_109:scan:2130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341459", "EXTRACTSCAN": "19920", "SCANS": "19920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0002900000-df30e269402d65381491"}, "peaks": [[241.218796, 11.0], [259.085205, 10.0], [269.195007, 14.0], [287.127808, 18.0], [301.515015, 12.0], [305.070587, 15.0], [313.036499, 18.0], [321.135803, 11.0], [327.068512, 41.0], [329.373291, 21.0], [345.335602, 57.0], [351.310486, 19.0], [353.198395, 28.0], [357.126495, 54.0], [359.178009, 11.0], [366.140198, 12.0], [371.241302, 86.0], [373.173706, 30.0], [375.114105, 13.0], [385.080994, 27.0], [388.229706, 22.0], [389.184814, 261.0], [395.329987, 13.0], [397.156097, 47.0], [400.0979, 14.0], [401.253601, 60.0], [402.154602, 10.0], [403.193207, 26.0], [405.106201, 11.0], [409.258087, 17.0], [415.216614, 161.0], [416.066803, 14.0], [417.155487, 31.0], [427.147003, 10.0], [431.169586, 60.0], [432.207886, 128.0], [433.201599, 999.0], [434.216888, 24.0], [438.707397, 12.0], [439.254608, 15.0], [441.083099, 108.0], [441.980988, 13.0], [444.183685, 13.0], [445.137207, 144.0], [449.221802, 18.0], [454.585999, 10.0], [458.12439, 49.0], [459.182098, 455.0], [460.160492, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 84.0214 Da; putative annotation: Succinic semialdehyde; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:91", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341460", "EXTRACTSCAN": "19921", "SCANS": "19921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6910000000-92749722aec655c0bf9b"}, "peaks": [[50.586899, 40.0], [55.018299, 46.0], [56.412102, 31.0], [57.621399, 34.0], [59.013302, 269.0], [71.013298, 62.0], [73.029198, 42.0], [74.457802, 34.0], [74.644302, 37.0], [75.9991, 33.0], [76.347198, 37.0], [76.683098, 32.0], [81.592201, 36.0], [83.013603, 167.0], [83.136803, 33.0], [89.0242, 108.0], [90.875801, 34.0], [92.039101, 141.0], [96.647202, 34.0], [100.040497, 142.0], [101.024399, 999.0], [119.034897, 316.0], [135.281204, 38.0], [138.170105, 35.0], [138.436295, 35.0], [140.187897, 32.0], [142.050797, 84.0], [144.859802, 33.0], [174.956207, 67.0], [177.1716, 44.0], [193.602905, 42.0], [202.071899, 297.0], [218.840393, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 324.1055 Da; putative annotation: Melibiose - 30.0 eV; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0_Control_3_NEG:scan:179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341461", "EXTRACTSCAN": "19922", "SCANS": "19922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0002190000-ae52f06a9582a4df0381"}, "peaks": [[174.646805, 24.0], [200.904999, 22.0], [253.5849, 22.0], [273.047699, 24.0], [323.098602, 41.0], [341.109711, 244.0], [383.117798, 224.0], [388.490204, 23.0], [409.498505, 28.0], [413.1315, 24.0], [436.612305, 23.0], [443.138611, 221.0], [485.157288, 84.0], [503.160889, 999.0], [522.577576, 22.0], [545.166992, 737.0], [575.184387, 26.0], [588.843384, 32.0], [605.188782, 115.0], [612.299316, 27.0], [647.196716, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 486.1608 Da; putative annotation: RAFFINOSE; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096922_n:scan:181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341462", "EXTRACTSCAN": "19923", "SCANS": "19923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rb-8912020000-2f6904b1a737b513b871"}, "peaks": [[51.805599, 187.0], [52.973701, 184.0], [52.9911, 190.0], [56.630199, 174.0], [71.012398, 354.0], [89.023003, 999.0], [96.958801, 735.0], [101.022697, 472.0], [137.194199, 260.0], [146.609207, 247.0], [161.044296, 619.0], [167.020203, 273.0], [167.656403, 228.0], [179.055405, 817.0], [205.725098, 250.0], [247.936707, 258.0], [341.108887, 317.0], [383.121094, 517.0], [505.377014, 248.0], [545.183228, 273.0], [546.575928, 303.0], [730.723328, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 466.2927 Da; putative annotation: (2R,3S,4S,5S,6R)-2-[[7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C26H42O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:12248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341463", "EXTRACTSCAN": "19924", "SCANS": "19924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-733eeabc37dd2e20b908"}, "peaks": [[52.590698, 59.0], [55.867001, 65.0], [59.0131, 206.0], [60.610802, 69.0], [63.128601, 80.0], [65.280602, 67.0], [65.311401, 70.0], [71.013298, 424.0], [71.261703, 82.0], [71.873199, 82.0], [73.028999, 153.0], [77.733704, 83.0], [83.698898, 68.0], [85.029198, 164.0], [86.9701, 93.0], [89.024002, 291.0], [91.912804, 182.0], [92.111, 88.0], [94.037399, 78.0], [96.989197, 93.0], [99.2938, 79.0], [100.501099, 80.0], [101.0243, 381.0], [112.985603, 999.0], [113.024498, 229.0], [113.853798, 80.0], [119.034897, 98.0], [122.986397, 85.0], [127.040199, 99.0], [131.034805, 216.0], [133.589096, 82.0], [133.950806, 95.0], [139.735901, 100.0], [158.2258, 96.0], [159.0298, 92.0], [161.0457, 377.0], [177.835602, 88.0], [191.056, 141.0], [192.296097, 79.0], [198.000305, 73.0], [259.966888, 91.0], [300.998505, 90.0], [313.552704, 101.0], [330.929291, 88.0], [449.233795, 86.0], [619.386475, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 176.0688 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep3:scan:556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341464", "EXTRACTSCAN": "19925", "SCANS": "19925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7980111000-c01aa74c339b68a1833a"}, "peaks": [[56.927101, 208.0], [57.207401, 188.0], [59.012501, 280.0], [64.042999, 204.0], [71.012497, 232.0], [85.028198, 285.0], [86.577202, 220.0], [89.023102, 459.0], [90.792801, 189.0], [101.023003, 466.0], [107.545502, 191.0], [111.912003, 238.0], [113.023201, 999.0], [124.005402, 233.0], [130.677597, 210.0], [131.877502, 198.0], [193.070801, 269.0], [220.927002, 828.0], [220.945801, 534.0], [220.957993, 822.0], [220.968201, 468.0], [331.202301, 207.0], [408.566986, 214.0], [421.171387, 213.0], [546.224487, 275.0], [567.931519, 262.0], [679.229492, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Val (delta mass: 99.0688 Da; putative annotation: BETAINE; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:1:scan:1174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341465", "EXTRACTSCAN": "19926", "SCANS": "19926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0911000000-1d4c8be41e3a4e4abe6b"}, "peaks": [[88.039299, 64.0], [115.0868, 68.0], [116.004303, 24.0], [116.070801, 999.0], [116.133301, 18.0], [167.118195, 29.0], [169.134399, 38.0], [171.0923, 16.0], [171.149704, 235.0], [197.129105, 127.0], [259.154114, 11.0], [270.218994, 196.0], [314.208893, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2G:scan:871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341466", "EXTRACTSCAN": "19927", "SCANS": "19927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-1900000000-7666ba19883c3d987301"}, "peaks": [[54.9417, 22.0], [61.931999, 24.0], [64.8284, 23.0], [69.411301, 25.0], [70.029297, 85.0], [73.807098, 26.0], [83.695702, 24.0], [84.0448, 48.0], [87.055801, 34.0], [96.008698, 176.0], [98.938499, 67.0], [102.081398, 23.0], [111.055901, 50.0], [113.035103, 92.0], [114.019402, 235.0], [123.004402, 25.0], [130.487701, 26.0], [131.045593, 104.0], [143.072006, 24.0], [148.770599, 41.0], [148.784195, 35.0], [148.794403, 46.0], [148.807098, 26.0], [148.8172, 23.0], [155.045807, 999.0], [173.056503, 878.0], [173.458496, 75.0], [199.408905, 24.0], [224.704697, 26.0], [265.13501, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-QUINOLINECARBOXYLATE (delta mass: 142.9987 Da; putative annotation: N/A; putative formula: C4H5N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_27:scan:4025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341467", "EXTRACTSCAN": "19928", "SCANS": "19928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0790000000-ae7761a838bfe6020504"}, "peaks": [[172.031693, 684.0], [179.039307, 988.0], [271.045807, 878.0], [271.650391, 231.0], [272.056396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 805.2472 Da; putative annotation: N/A; putative formula: C48H43N3O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "954.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341468", "EXTRACTSCAN": "19929", "SCANS": "19929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-6912011001-ff3bd6519adc058d3440"}, "peaks": [[71.012901, 484.0], [73.028702, 638.0], [85.028503, 535.0], [89.023499, 468.0], [92.346497, 396.0], [101.023499, 999.0], [103.840401, 352.0], [113.023499, 898.0], [130.653793, 417.0], [131.034302, 743.0], [247.051804, 381.0], [306.178406, 430.0], [322.050507, 379.0], [599.930725, 456.0], [629.393005, 470.0], [923.310913, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 81.9668 Da; putative annotation: N/A; putative formula: C3H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:6066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341469", "EXTRACTSCAN": "19930", "SCANS": "19930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9100000000-c1cb2c96af1553269942"}, "peaks": [[59.013199, 102.0], [59.013401, 142.0], [59.013599, 121.0], [71.013, 232.0], [71.013199, 446.0], [71.013496, 661.0], [71.013802, 618.0], [71.014099, 384.0], [71.014397, 168.0], [72.991997, 115.0], [72.992302, 321.0], [72.992599, 544.0], [72.992897, 692.0], [72.993202, 528.0], [72.9935, 304.0], [72.993797, 92.0], [79.956398, 112.0], [79.956703, 240.0], [79.9571, 379.0], [79.957397, 396.0], [79.957802, 260.0], [79.958099, 129.0], [80.963898, 94.0], [80.964203, 305.0], [80.9646, 632.0], [80.964897, 982.0], [80.965302, 999.0], [80.965599, 649.0], [80.966003, 315.0], [80.966301, 81.0], [85.0289, 128.0], [85.029297, 199.0], [85.029701, 203.0], [85.029999, 132.0], [89.0243, 90.0], [89.024696, 85.0], [113.023399, 98.0], [113.023903, 161.0], [113.024498, 193.0], [113.025101, 140.0], [113.025597, 77.0], [135.044098, 154.0], [135.0448, 239.0], [135.045593, 240.0], [135.046295, 155.0], [179.034103, 84.0], [179.035202, 100.0], [193.034195, 100.0], [193.0354, 133.0], [193.036697, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 87.0288 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:6787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341470", "EXTRACTSCAN": "19931", "SCANS": "19931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-9200000000-9694db640bd920064663"}, "peaks": [[58.0056, 338.0], [59.013199, 431.0], [59.013401, 623.0], [59.013599, 552.0], [59.013802, 332.0], [66.034302, 342.0], [66.034599, 442.0], [66.034798, 347.0], [71.013, 360.0], [71.013298, 689.0], [71.013496, 999.0], [71.013802, 883.0], [71.014099, 533.0], [72.992897, 346.0], [73.028999, 383.0], [73.029297, 490.0], [73.029602, 369.0], [85.0289, 392.0], [85.029297, 615.0], [85.029701, 610.0], [85.030098, 387.0], [86.024696, 352.0], [86.025101, 289.0], [89.023598, 310.0], [89.024002, 586.0], [89.024399, 844.0], [89.024803, 736.0], [89.0252, 441.0], [94.0289, 383.0], [94.029297, 687.0], [94.029701, 945.0], [94.030197, 792.0], [94.030602, 472.0], [96.044899, 385.0], [96.045303, 599.0], [96.045799, 593.0], [96.046204, 369.0], [108.045097, 420.0], [108.0457, 453.0], [108.046204, 299.0], [112.984703, 298.0], [112.985298, 484.0], [112.985901, 536.0], [112.986397, 356.0], [113.988899, 343.0], [122.024498, 382.0], [122.0252, 310.0], [142.050293, 322.0], [142.051102, 394.0], [142.051895, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 102.0271 Da; putative annotation: N/A; putative formula: H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:3162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341471", "EXTRACTSCAN": "19932", "SCANS": "19932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9440000000-eb0509c59b88a56bfb7a"}, "peaks": [[59.013901, 949.0], [71.014, 809.0], [72.993103, 104.0], [85.029503, 129.0], [89.024597, 650.0], [93.917801, 63.0], [101.024399, 367.0], [113.024399, 222.0], [119.0354, 322.0], [133.014297, 184.0], [143.035202, 81.0], [179.051193, 80.0], [191.555603, 60.0], [240.714905, 64.0], [276.840912, 239.0], [295.06311, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 15.9949 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_7RM_BESC-133-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run729:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341472", "EXTRACTSCAN": "19933", "SCANS": "19933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7900000000-b1615f71b4700138884a"}, "peaks": [[55.018902, 57.0], [59.013802, 512.0], [71.013802, 487.0], [73.029404, 94.0], [83.013901, 51.0], [85.029503, 103.0], [89.024399, 467.0], [91.028702, 33.0], [92.919998, 61.0], [96.960197, 30.0], [96.969704, 124.0], [101.024498, 512.0], [112.985802, 64.0], [113.024498, 65.0], [115.0401, 30.0], [119.035103, 132.0], [123.0616, 41.0], [127.051399, 95.0], [131.035004, 49.0], [136.909897, 88.0], [145.061905, 999.0], [149.045593, 41.0], [163.061295, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 180.0632 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_B5:scan:63", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341473", "EXTRACTSCAN": "19934", "SCANS": "19934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-7900000000-39595b7db7461aecf2ff"}, "peaks": [[59.013199, 89.0], [71.013298, 999.0], [72.9925, 87.0], [73.0289, 62.0], [75.008202, 504.0], [83.013496, 24.0], [85.028999, 37.0], [87.0084, 139.0], [87.044701, 11.0], [89.024002, 177.0], [96.992798, 73.0], [97.029297, 17.0], [99.008499, 29.0], [101.024101, 72.0], [103.003502, 13.0], [105.019203, 163.0], [111.008797, 11.0], [113.024597, 27.0], [115.003601, 404.0], [115.039902, 28.0], [117.019402, 13.0], [119.034897, 21.0], [129.019302, 45.0], [131.035004, 19.0], [141.019699, 10.0], [145.014297, 14.0], [149.045502, 23.0], [159.0298, 771.0], [161.0457, 11.0], [176.900406, 15.0], [177.040405, 970.0], [179.055893, 12.0], [357.103912, 154.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 162.0321 Da; putative annotation: N/A; putative formula: C2H6N6OS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_D4:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341474", "EXTRACTSCAN": "19935", "SCANS": "19935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-1972000000-399e6c505d6f9f77e79c"}, "peaks": [[50.723499, 48.0], [59.013302, 152.0], [64.3302, 53.0], [83.013298, 78.0], [85.391502, 66.0], [86.362602, 54.0], [89.024399, 74.0], [101.024399, 83.0], [102.924599, 67.0], [113.024803, 76.0], [116.500999, 72.0], [121.029503, 97.0], [123.045303, 94.0], [125.025002, 93.0], [125.097702, 84.0], [128.444702, 63.0], [149.024094, 201.0], [153.019501, 148.0], [153.055893, 69.0], [159.398697, 63.0], [165.019699, 154.0], [167.037903, 78.0], [169.087708, 76.0], [179.035507, 66.0], [191.035202, 175.0], [197.045395, 859.0], [201.055099, 67.0], [205.050903, 98.0], [209.0466, 109.0], [211.0616, 223.0], [237.040298, 77.0], [239.056503, 999.0], [247.061401, 89.0], [285.075806, 90.0], [299.078308, 286.0], [315.09021, 130.0], [359.076385, 224.0], [359.114594, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 32.0342 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341475", "EXTRACTSCAN": "19936", "SCANS": "19936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0900000000-71c6acce20fb35981816"}, "peaks": [[59.012501, 17.0], [73.028099, 153.0], [121.028, 18.0], [133.028198, 53.0], [134.036102, 59.0], [135.0439, 502.0], [136.015106, 38.0], [136.047104, 18.0], [137.023193, 103.0], [139.038803, 31.0], [149.059692, 34.0], [150.031296, 11.0], [161.0233, 134.0], [178.026093, 28.0], [193.049698, 999.0], [194.053101, 50.0], [225.076202, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 67.9845 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF107_NEG:scan:1211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341476", "EXTRACTSCAN": "19937", "SCANS": "19937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-4900000000-e9f78e17ed148283e0a9"}, "peaks": [[57.4636, 159.0], [65.1539, 159.0], [68.145599, 162.0], [71.0131, 357.0], [82.436501, 172.0], [83.781601, 153.0], [89.023697, 356.0], [93.033798, 585.0], [101.023804, 848.0], [113.0233, 199.0], [115.019997, 187.0], [131.036606, 524.0], [137.023499, 999.0], [155.060501, 276.0], [173.472107, 287.0], [174.991104, 388.0], [183.518204, 160.0], [184.356705, 159.0], [185.498993, 164.0], [197.993195, 165.0], [217.050507, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamylglutamine (delta mass: 129.0615 Da; putative annotation: N/A; putative formula: C6H11NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD5-0803-NEG:scan:1478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341477", "EXTRACTSCAN": "19938", "SCANS": "19938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fs-0960100000-0698a4d635255e8b49be"}, "peaks": [[110.086304, 141.0], [111.022797, 71.0], [127.052803, 76.0], [128.038101, 945.0], [145.062805, 848.0], [158.926895, 169.0], [238.088196, 466.0], [256.106903, 107.0], [274.109711, 999.0], [403.151306, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 226.0864 Da; putative annotation: N/A; putative formula: C4H16N6OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_5_G:scan:2139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341478", "EXTRACTSCAN": "19939", "SCANS": "19939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-a3b6a83a6d9b2ee8f859"}, "peaks": [[59.0121, 31.0], [75.927498, 20.0], [116.927101, 96.0], [119.015701, 110.0], [134.059692, 291.0], [171.579102, 28.0], [178.050201, 999.0], [178.065704, 38.0], [179.054199, 37.0], [202.112198, 28.0], [228.183197, 92.0], [315.691986, 26.0], [386.224915, 110.0], [404.234009, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100903 D-(+)-Melezitose|Glc(alpha1-3)Fruf(beta2-1alpha)Glc|Melizitose|O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside (delta mass: 208.0584 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341479", "EXTRACTSCAN": "19940", "SCANS": "19940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-0911041000-99d75b35b0785eff8b20"}, "peaks": [[89.025101, 190.0], [101.0252, 187.0], [112.986397, 89.0], [113.0252, 115.0], [119.035599, 145.0], [125.025101, 105.0], [131.036606, 100.0], [131.047104, 224.0], [131.083206, 74.0], [150.384705, 59.0], [150.642395, 61.0], [161.0466, 97.0], [173.537903, 958.0], [173.556396, 85.0], [178.485306, 68.0], [179.0578, 291.0], [199.036102, 162.0], [221.067307, 143.0], [260.898285, 58.0], [279.565613, 62.0], [285.084198, 180.0], [323.1008, 161.0], [370.980713, 69.0], [383.12439, 365.0], [428.5896, 61.0], [443.145599, 88.0], [503.16861, 255.0], [545.179382, 999.0], [605.200623, 206.0], [665.224792, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 119.0583 Da; putative annotation: N/A; putative formula: C4H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Sept_m35:scan:71", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341480", "EXTRACTSCAN": "19941", "SCANS": "19941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9710000000-566efc6e8f2bdbe4af01"}, "peaks": [[55.014, 17.0], [59.008701, 550.0], [70.082397, 21.0], [71.008499, 218.0], [72.0037, 194.0], [72.988197, 28.0], [73.024399, 16.0], [74.019699, 183.0], [78.954803, 401.0], [79.953102, 48.0], [83.010101, 24.0], [87.005997, 59.0], [88.037598, 116.0], [89.021599, 999.0], [90.025703, 23.0], [92.9263, 18.0], [94.923599, 16.0], [96.959, 17.0], [96.968697, 159.0], [101.023499, 443.0], [102.055397, 16.0], [104.0345, 37.0], [110.984497, 87.0], [113.023804, 30.0], [116.070999, 20.0], [118.050102, 796.0], [119.034103, 357.0], [119.053101, 29.0], [124.0065, 246.0], [128.034607, 32.0], [130.0616, 35.0], [131.033798, 19.0], [132.029602, 28.0], [135.030197, 99.0], [143.033798, 17.0], [145.060593, 16.0], [146.044998, 23.0], [146.982101, 21.0], [151.025497, 108.0], [154.0616, 18.0], [168.026794, 29.0], [183.011505, 112.0], [184.017899, 18.0], [185.021606, 88.0], [209.066101, 59.0], [214.047607, 26.0], [297.117615, 18.0], [297.152588, 212.0], [298.070587, 10.0], [298.154907, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 262.1185 Da; putative annotation: N/A; putative formula: C19H18O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:6405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341481", "EXTRACTSCAN": "19942", "SCANS": "19942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4948300000-6bd0cb8239f245c3acf9"}, "peaks": [[50.5784, 25.0], [59.0135, 90.0], [71.013702, 73.0], [72.992897, 34.0], [75.008698, 93.0], [85.029404, 106.0], [87.008598, 21.0], [89.024002, 30.0], [92.061798, 20.0], [92.066704, 11.0], [95.013702, 24.0], [99.008598, 34.0], [103.003799, 61.0], [113.016403, 19.0], [113.024399, 498.0], [115.003899, 13.0], [116.011597, 16.0], [129.019104, 21.0], [131.034897, 38.0], [133.014206, 24.0], [149.9263, 10.0], [154.995804, 15.0], [157.014694, 25.0], [175.024597, 188.0], [175.038605, 16.0], [189.183502, 11.0], [193.035599, 215.0], [211.134003, 442.0], [260.1604, 11.0], [279.121613, 54.0], [279.158905, 40.0], [319.191315, 24.0], [325.167114, 16.0], [387.113586, 14.0], [387.16629, 999.0], [455.189789, 406.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4,5-Trimethoxyphenyl)-1,2,3,4-tetrahydro-6,7-isoquinolinediol (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:7035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341482", "EXTRACTSCAN": "19943", "SCANS": "19943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0039000000-3f8af9f75f964bfa946b"}, "peaks": [[78.958, 56.0], [96.968498, 12.0], [217.978607, 13.0], [272.092987, 21.0], [283.084686, 20.0], [284.09259, 281.0], [285.100189, 28.0], [287.116486, 64.0], [298.107513, 59.0], [299.116486, 41.0], [300.123688, 39.0], [303.501404, 17.0], [314.103699, 25.0], [315.110687, 248.0], [330.134003, 999.0], [374.125092, 48.0], [374.174713, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Austdiol (delta mass: 120.0423 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341483", "EXTRACTSCAN": "19944", "SCANS": "19944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-0090000000-6f5e501729f4101f707c"}, "peaks": [[148.750198, 17.0], [173.060104, 15.0], [173.544098, 49.0], [193.031494, 12.0], [193.049606, 188.0], [207.065506, 17.0], [217.0495, 29.0], [223.061401, 10.0], [235.059906, 768.0], [235.083405, 12.0], [236.063202, 46.0], [247.060303, 41.0], [265.070587, 999.0], [265.098297, 15.0], [266.074493, 46.0], [295.081085, 693.0], [296.083893, 37.0], [337.091492, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 266.1308 Da; putative annotation: N/A; putative formula: C18H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:5277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341484", "EXTRACTSCAN": "19945", "SCANS": "19945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-9223050000-861889d08c25434bca7f"}, "peaks": [[55.017601, 20.0], [55.9119, 30.0], [57.033199, 68.0], [59.012501, 80.0], [71.012497, 83.0], [72.991699, 104.0], [73.027901, 16.0], [75.007301, 626.0], [83.012199, 21.0], [85.022797, 11.0], [85.028, 307.0], [87.007202, 39.0], [89.023102, 19.0], [95.012398, 37.0], [99.007202, 53.0], [101.022797, 10.0], [111.043404, 11.0], [113.023003, 182.0], [115.002296, 27.0], [116.010101, 65.0], [117.017799, 29.0], [129.018005, 13.0], [133.012802, 21.0], [143.945007, 11.0], [147.043701, 12.0], [157.013199, 27.0], [175.024399, 24.0], [215.107101, 11.0], [251.106201, 12.0], [265.124512, 11.0], [271.132904, 26.0], [283.134186, 351.0], [293.118713, 12.0], [299.166504, 15.0], [309.149994, 118.0], [311.164612, 18.0], [327.159698, 432.0], [341.1745, 11.0], [367.15271, 12.0], [385.167297, 23.0], [485.180389, 13.0], [503.1922, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 698.2048 Da; putative annotation: N/A; putative formula: C36H34N4O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200510_neg_1:scan:158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341485", "EXTRACTSCAN": "19946", "SCANS": "19946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-6910000000-0f140ec997be4bd0b303"}, "peaks": [[80.423599, 62.0], [83.012398, 83.0], [85.027901, 144.0], [87.007301, 136.0], [89.022797, 577.0], [92.926399, 999.0], [94.923302, 902.0], [94.928497, 73.0], [95.012497, 98.0], [96.920601, 166.0], [96.958702, 76.0], [97.027901, 133.0], [97.911201, 77.0], [101.022697, 781.0], [101.028297, 66.0], [101.885696, 67.0], [110.974098, 479.0], [113.022797, 678.0], [119.033096, 335.0], [124.546898, 69.0], [125.023201, 149.0], [128.890793, 139.0], [130.888107, 156.0], [131.033493, 128.0], [132.884903, 67.0], [143.033707, 226.0], [150.886002, 86.0], [152.882599, 148.0], [161.044205, 734.0], [168.932907, 179.0], [179.054794, 365.0], [183.917694, 70.0], [193.071106, 292.0], [221.065903, 506.0], [263.078094, 81.0], [298.170593, 69.0], [299.932709, 75.0], [309.124298, 70.0], [355.125793, 148.0], [383.119293, 215.0], [841.281006, 306.0], [863.671387, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 292.0218 Da; putative annotation: N/A; putative formula: C8H13N4O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_65:scan:1061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341486", "EXTRACTSCAN": "19947", "SCANS": "19947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l0-0639300000-336a5ec538592ed53898"}, "peaks": [[101.0177, 407.0], [161.034698, 526.0], [161.0448, 703.0], [161.046799, 999.0], [161.048798, 379.0], [161.048798, 387.0], [161.048798, 392.0], [161.050797, 465.0], [161.050797, 571.0], [162.038406, 607.0], [177.043396, 387.0], [179.049194, 397.0], [179.055603, 460.0], [179.057693, 543.0], [221.064697, 387.0], [221.067001, 594.0], [221.071793, 438.0], [221.071793, 794.0], [281.088104, 420.0], [281.09079, 470.0], [281.09079, 574.0], [282.090698, 420.0], [305.029388, 438.0], [305.029388, 735.0], [305.032196, 397.0], [305.034912, 493.0], [323.10379, 460.0], [341.102295, 425.0], [341.105194, 470.0], [341.108185, 465.0], [341.111115, 379.0], [341.111115, 584.0], [341.114014, 397.0], [341.874603, 438.0], [383.093292, 516.0], [383.11499, 387.0], [383.11499, 470.0], [383.121185, 392.0], [383.121185, 480.0], [383.121185, 483.0], [383.12439, 908.0], [383.727997, 379.0], [407.123901, 410.0], [421.079498, 415.0], [425.132507, 460.0], [467.062988, 526.0], [467.0802, 652.0], [467.083588, 387.0], [467.083588, 415.0], [467.090515, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 274.0301 Da; putative annotation: N/A; putative formula: C14H10O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:3796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341487", "EXTRACTSCAN": "19948", "SCANS": "19948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2912000000-3eb30ccf9d584b042835"}, "peaks": [[61.9869, 239.0], [63.521301, 42.0], [83.012199, 108.0], [87.007401, 73.0], [92.174896, 68.0], [92.18, 85.0], [100.559196, 47.0], [107.012604, 41.0], [109.028198, 97.0], [125.023102, 446.0], [125.626602, 48.0], [146.9646, 140.0], [149.022507, 52.0], [151.002594, 160.0], [153.018204, 999.0], [154.021805, 64.0], [162.086395, 44.0], [200.979202, 69.0], [204.956696, 88.0], [218.989197, 254.0], [315.0737, 63.0], [359.061188, 388.0], [360.064301, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 100.031 Da; putative annotation: N/A; putative formula: C8H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341488", "EXTRACTSCAN": "19949", "SCANS": "19949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9800000000-d915614ce0740a6bfa66"}, "peaks": [[57.032501, 52.0], [57.034599, 595.0], [59.013901, 679.0], [59.532501, 49.0], [65.545998, 51.0], [68.995796, 999.0], [69.624298, 49.0], [71.013901, 205.0], [73.029404, 126.0], [77.3974, 45.0], [78.621696, 49.0], [78.959198, 112.0], [83.013603, 54.0], [85.029404, 70.0], [89.024498, 182.0], [91.458603, 147.0], [91.464302, 133.0], [99.045403, 152.0], [101.024399, 163.0], [111.2519, 53.0], [112.985802, 420.0], [113.024498, 61.0], [117.034599, 675.0], [118.369202, 63.0], [119.034599, 60.0], [119.050201, 373.0], [124.016998, 90.0], [125.024101, 154.0], [138.571701, 63.0], [145.0298, 856.0], [160.016907, 74.0], [163.040298, 124.0], [174.668106, 73.0], [195.891098, 58.0], [242.301102, 57.0], [299.11499, 108.0], [302.855713, 71.0], [315.178101, 63.0], [353.267914, 74.0], [443.155609, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 209.9494 Da; putative annotation: N/A; putative formula: C6H2N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301326_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_2_Neg:scan:3838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341489", "EXTRACTSCAN": "19950", "SCANS": "19950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4593000000-da1749da9ee200fa8fae"}, "peaks": [[59.012699, 54.0], [71.012901, 58.0], [71.345901, 23.0], [78.9179, 343.0], [79.9562, 128.0], [80.915901, 296.0], [85.028503, 144.0], [92.994904, 30.0], [96.9589, 49.0], [101.0233, 66.0], [113.023201, 35.0], [115.149498, 23.0], [126.232803, 21.0], [126.903397, 23.0], [127.7509, 21.0], [130.233902, 21.0], [163.060593, 999.0], [211.1716, 21.0], [216.989594, 40.0], [220.629196, 94.0], [227.201599, 910.0], [228.988998, 236.0], [229.017197, 162.0], [242.985107, 26.0], [248.996002, 276.0], [261.185608, 68.0], [264.989502, 27.0], [266.986511, 100.0], [269.001892, 97.0], [274.38559, 29.0], [285.185913, 27.0], [292.985687, 41.0], [301.182404, 25.0], [303.157715, 26.0], [305.214905, 51.0], [312.989014, 46.0], [329.137512, 28.0], [329.210907, 25.0], [332.981293, 76.0], [334.849487, 26.0], [346.409912, 24.0], [352.981415, 124.0], [372.752197, 40.0], [372.890015, 46.0], [372.988312, 79.0], [373.130402, 129.0], [373.241608, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 750.1685 Da; putative annotation: N/A; putative formula: C36H30N8O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-4-Neg_01_5816:scan:2433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341490", "EXTRACTSCAN": "19951", "SCANS": "19951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0522374119-244987548c624122624e"}, "peaks": [[113.022797, 186.0], [131.037003, 116.0], [134.019394, 64.0], [139.130905, 85.0], [157.0186, 77.0], [159.036896, 83.0], [163.040405, 155.0], [175.023407, 217.0], [248.958801, 215.0], [269.047699, 230.0], [308.910095, 105.0], [334.048889, 91.0], [351.057404, 184.0], [394.071899, 99.0], [449.058594, 81.0], [465.084412, 103.0], [473.054596, 103.0], [483.096191, 89.0], [498.096008, 72.0], [498.816193, 68.0], [506.101593, 105.0], [509.081207, 509.0], [509.960602, 77.0], [510.082886, 101.0], [510.40271, 72.0], [528.09198, 143.0], [529.785522, 79.0], [539.179382, 112.0], [582.513794, 91.0], [603.190186, 112.0], [628.855713, 79.0], [630.797974, 66.0], [673.126892, 271.0], [673.860291, 85.0], [674.135925, 79.0], [675.296814, 85.0], [679.166016, 74.0], [716.630371, 70.0], [779.148987, 103.0], [781.154419, 91.0], [828.122009, 85.0], [856.980591, 91.0], [911.280273, 101.0], [938.683777, 72.0], [940.966125, 68.0], [942.394897, 66.0], [942.628601, 68.0], [942.975891, 74.0], [943.178711, 999.0], [943.232605, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 14.0156 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_C7:scan:52", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341491", "EXTRACTSCAN": "19952", "SCANS": "19952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-071u-9600000000-cf4e10f9acc1a2f9bf33"}, "peaks": [[57.034, 266.0], [59.013199, 456.0], [64.615898, 191.0], [69.034203, 326.0], [72.992599, 783.0], [73.028999, 265.0], [75.008301, 633.0], [75.322403, 232.0], [78.904404, 251.0], [85.0289, 304.0], [87.044701, 534.0], [95.013603, 382.0], [99.124001, 262.0], [101.0242, 282.0], [105.019203, 460.0], [113.024696, 383.0], [131.035095, 999.0], [161.045898, 446.0], [175.024902, 283.0], [177.019394, 279.0], [192.042603, 531.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 382.1918 Da; putative annotation: N/A; putative formula: C21H27N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_GC9_01_8322:scan:377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341492", "EXTRACTSCAN": "19953", "SCANS": "19953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0649113000-1e9316f2166d9c7ee327"}, "peaks": [[89.020599, 57.0], [99.008202, 44.0], [101.022301, 132.0], [113.028198, 43.0], [114.026604, 43.0], [123.872002, 26.0], [125.021896, 60.0], [127.040497, 236.0], [129.018997, 58.0], [143.031403, 152.0], [149.043793, 83.0], [157.016403, 48.0], [164.065704, 24.0], [191.059006, 21.0], [205.071396, 578.0], [259.083588, 71.0], [277.089691, 45.0], [331.74231, 23.0], [331.878387, 28.0], [337.115601, 999.0], [338.111389, 123.0], [339.862701, 35.0], [380.194885, 35.0], [390.282593, 46.0], [411.20871, 154.0], [423.317902, 37.0], [487.345215, 34.0], [514.597778, 33.0], [551.2005, 33.0], [553.356873, 18.0], [559.232483, 14.0], [581.356628, 62.0], [617.397522, 23.0], [643.312988, 27.0], [696.297485, 212.0], [696.829712, 153.0], [697.331482, 70.0], [703.350281, 21.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 504.1998 Da; putative annotation: N/A; putative formula: C19H40N2O7S3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_C7:scan:1110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341493", "EXTRACTSCAN": "19954", "SCANS": "19954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-0917000000-7d542b78c0d31af2a1ed"}, "peaks": [[127.638496, 115.0], [137.024796, 136.0], [139.094498, 105.0], [153.056, 295.0], [153.147903, 100.0], [181.014801, 117.0], [182.022293, 345.0], [183.113907, 113.0], [197.045502, 999.0], [199.214905, 125.0], [213.694504, 153.0], [220.333099, 119.0], [237.454697, 139.0], [314.116394, 270.0], [315.124512, 137.0], [326.11731, 260.0], [329.139313, 695.0], [341.089111, 488.0], [341.141602, 206.0], [427.016388, 130.0], [460.804413, 113.0], [504.104797, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 522.2954 Da; putative annotation: N/A; putative formula: C28H38N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341494", "EXTRACTSCAN": "19955", "SCANS": "19955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-5910200000-23485299c1f36afb535e"}, "peaks": [[53.251999, 28.0], [55.018002, 19.0], [57.033699, 26.0], [59.0131, 393.0], [59.016102, 15.0], [69.033997, 31.0], [71.0131, 152.0], [72.156097, 11.0], [72.9925, 41.0], [73.028801, 199.0], [81.033997, 19.0], [83.013199, 16.0], [83.049599, 21.0], [85.028999, 158.0], [86.000504, 62.0], [87.008202, 190.0], [87.044601, 64.0], [89.024002, 78.0], [99.008499, 19.0], [99.044998, 19.0], [101.024101, 92.0], [103.039803, 79.0], [109.029099, 18.0], [113.024498, 35.0], [115.039803, 171.0], [119.034698, 41.0], [127.039803, 89.0], [131.025406, 14.0], [131.034805, 229.0], [143.034698, 267.0], [143.045898, 11.0], [145.050507, 125.0], [163.061096, 220.0], [169.123199, 999.0], [187.133698, 50.0], [205.052002, 11.0], [205.071701, 300.0], [233.066605, 19.0], [247.082108, 75.0], [291.107788, 24.0], [339.254211, 49.0], [479.24939, 565.0], [649.379517, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 104.0475 Da; putative annotation: N/A; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341495", "EXTRACTSCAN": "19956", "SCANS": "19956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-97aaec13c9d657753839"}, "peaks": [[51.2617, 18.0], [54.568802, 13.0], [59.012901, 28.0], [76.953201, 16.0], [96.959297, 23.0], [122.035896, 15.0], [130.086807, 20.0], [137.059998, 109.0], [146.035995, 62.0], [158.059692, 23.0], [160.0522, 19.0], [161.022995, 26.0], [161.060104, 121.0], [162.031097, 22.0], [163.039307, 50.0], [188.047195, 28.0], [190.026596, 243.0], [203.070908, 90.0], [205.050201, 999.0], [220.088898, 22.0], [220.115494, 61.0], [221.083206, 35.0], [247.060593, 41.0], [309.098206, 57.0], [309.172607, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 89.9949 Da; putative annotation: N/A; putative formula: C2H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095318:HC05_Arcopilus:scan:708218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341496", "EXTRACTSCAN": "19957", "SCANS": "19957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-0890000000-ec7765ec946f397fec8d"}, "peaks": [[101.0392, 324.0], [105.7435, 22.0], [117.889297, 150.0], [119.047798, 125.0], [128.066696, 146.0], [128.949005, 491.0], [129.910294, 45.0], [133.543304, 13.0], [157.066696, 125.0], [158.070496, 92.0], [160.050095, 95.0], [161.025803, 181.0], [177.015396, 153.0], [179.421295, 26.0], [185.058899, 431.0], [189.015503, 341.0], [190.027496, 153.0], [201.054993, 151.0], [207.848495, 150.0], [219.066406, 240.0], [229.054306, 125.0], [256.039612, 472.0], [256.0896, 16.0], [257.041901, 226.0], [261.029907, 281.0], [274.049896, 999.0], [274.114685, 16.0], [274.412292, 72.0], [275.050812, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3-Benzenediol, 5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]- (delta mass: 4.3453 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S047:scan:20044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341497", "EXTRACTSCAN": "19958", "SCANS": "19958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-2f9a75cb938fd6e6bc48"}, "peaks": [[175.077194, 190.0], [219.143997, 284.0], [255.163193, 611.0], [256.138214, 307.0], [256.168793, 77.0], [257.155609, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 658.6427 Da; putative annotation: N/A; putative formula: C48H82)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.752000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341498", "EXTRACTSCAN": "19959", "SCANS": "19959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-ed8cfaf8428cd78c79a2"}, "peaks": [[85.028503, 133.0], [87.0075, 83.0], [89.017899, 71.0], [89.023499, 999.0], [95.012398, 82.0], [97.028099, 74.0], [97.504501, 50.0], [101.0233, 872.0], [102.026398, 76.0], [113.023499, 640.0], [114.027, 59.0], [119.033997, 207.0], [125.023804, 60.0], [126.911499, 54.0], [143.033707, 157.0], [161.044296, 184.0], [179.055496, 170.0], [181.979507, 62.0], [190.424698, 57.0], [221.065994, 74.0], [259.104889, 57.0], [267.595215, 57.0], [305.030609, 274.0], [419.409302, 60.0], [498.555511, 69.0], [674.643188, 79.0], [675.646912, 202.0], [715.457825, 95.0], [912.210876, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 837.7219 Da; putative annotation: N/A; putative formula: C55H91N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1016.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SFG-WM_n:scan:6054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341499", "EXTRACTSCAN": "19960", "SCANS": "19960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4900001000-e0fc2ee402949e10acc5"}, "peaks": [[85.028603, 161.0], [86.694397, 64.0], [87.007896, 81.0], [89.023499, 999.0], [91.483597, 73.0], [92.417, 66.0], [95.013496, 89.0], [97.028198, 120.0], [101.023399, 976.0], [111.470497, 69.0], [113.023598, 730.0], [119.033897, 260.0], [131.034393, 137.0], [143.034302, 289.0], [150.922394, 73.0], [160.959106, 69.0], [161.044907, 205.0], [179.055099, 203.0], [215.829102, 150.0], [221.065399, 100.0], [234.660507, 63.0], [305.060211, 87.0], [365.342407, 81.0], [521.536316, 77.0], [634.865784, 80.0], [646.605713, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 93.0331 Da; putative annotation: N/A; putative formula: C4H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341500", "EXTRACTSCAN": "19961", "SCANS": "19961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4902000000-70d8098230511f6ec443"}, "peaks": [[67.030197, 153.0], [71.013702, 34.0], [78.959099, 936.0], [79.957497, 11.0], [80.965202, 21.0], [85.029602, 11.0], [89.024498, 13.0], [96.969704, 39.0], [101.024498, 46.0], [110.036003, 999.0], [110.985298, 971.0], [110.991402, 21.0], [113.024597, 25.0], [120.969902, 23.0], [124.0075, 37.0], [135.031403, 29.0], [136.040695, 29.0], [151.026505, 20.0], [152.996002, 399.0], [163.051407, 21.0], [164.996201, 83.0], [181.062302, 32.0], [207.006897, 13.0], [225.017502, 81.0], [268.077087, 36.0], [293.054993, 49.0], [336.060699, 792.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 44.0124 Da; putative annotation: N/A; putative formula: C2H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083534:OMICS_MHAE002_MOCK_48HRS_4_Lipid_007_NEG_26Jun17_Polaroid_HSST-T3-A923:scan:17195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341501", "EXTRACTSCAN": "19962", "SCANS": "19962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015a-0190000000-a3c3860c903291a04a6c"}, "peaks": [[126.054604, 70.0], [129.1427, 360.0], [142.379898, 169.0], [152.145203, 276.0], [200.428802, 154.0], [205.143997, 172.0], [206.640503, 106.0], [209.153107, 116.0], [213.050903, 259.0], [240.035095, 384.0], [245.097305, 999.0], [265.171814, 730.0], [267.357086, 421.0], [269.819489, 410.0], [282.146515, 251.0], [283.194794, 744.0], [283.954895, 124.0], [300.194702, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 28.0313 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:1905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341502", "EXTRACTSCAN": "19963", "SCANS": "19963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-abcb02d1cb98c13f346f"}, "peaks": [[116.072098, 439.0], [127.093399, 38.0], [128.037292, 999.0], [153.028793, 63.0], [155.083603, 211.0], [155.114807, 211.0], [166.064606, 88.0], [183.115295, 184.0], [227.102798, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 32.0265 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341503", "EXTRACTSCAN": "19964", "SCANS": "19964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0890000000-aeae8fd12d034b7cac20"}, "peaks": [[68.443802, 119.0], [74.024399, 14.0], [82.029602, 34.0], [84.045303, 36.0], [96.873703, 15.0], [100.004204, 33.0], [112.076897, 41.0], [114.056198, 155.0], [116.928802, 144.0], [126.900497, 16.0], [128.035599, 225.0], [138.056198, 246.0], [138.964996, 15.0], [139.087799, 119.0], [156.894897, 33.0], [160.138, 10.0], [163.087799, 107.0], [164.071793, 398.0], [166.9104, 14.0], [166.960007, 61.0], [179.082703, 15.0], [181.098404, 128.0], [182.082504, 20.0], [182.954697, 107.0], [184.921204, 17.0], [207.077896, 77.0], [210.949997, 153.0], [219.845596, 16.0], [220.845505, 169.0], [221.842804, 86.0], [225.076996, 16.0], [225.088394, 999.0], [228.960602, 211.0], [239.817993, 34.0], [256.820496, 76.0], [257.114594, 149.0], [257.176086, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 238.1936 Da; putative annotation: N/A; putative formula: C15H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001-166-1:scan:707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341504", "EXTRACTSCAN": "19965", "SCANS": "19965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-3aa308b53d320ca291ec"}, "peaks": [[52.5354, 19.0], [52.726898, 20.0], [60.0159, 29.0], [69.056801, 27.0], [79.3144, 23.0], [97.029701, 32.0], [99.045403, 90.0], [109.350502, 22.0], [118.6464, 21.0], [125.161797, 23.0], [136.942307, 22.0], [143.035202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE20 (delta mass: 25.0763 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341505", "EXTRACTSCAN": "19966", "SCANS": "19966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-fdb6e4ce05340264c1e1"}, "peaks": [[36.962799, 32.0], [40.9995, 32.0], [41.995399, 114.0], [42.550999, 32.0], [43.013302, 76.0], [44.996201, 32.0], [57.036999, 32.0], [58.0284, 32.0], [59.0089, 114.0], [61.981899, 38.0], [65.0019, 38.0], [65.992599, 32.0], [69.025902, 38.0], [71.020401, 76.0], [72.039001, 32.0], [72.991699, 38.0], [79.958397, 38.0], [81.026398, 38.0], [81.953796, 32.0], [83.047798, 38.0], [84.040703, 32.0], [85.025398, 38.0], [87.001297, 38.0], [87.466003, 32.0], [88.038696, 76.0], [89.0159, 76.0], [93.034203, 32.0], [94.0345, 32.0], [96.004501, 114.0], [96.961197, 38.0], [97.069099, 38.0], [103.0345, 32.0], [104.049896, 38.0], [105.038498, 38.0], [107.053101, 76.0], [108.017899, 38.0], [113.036697, 38.0], [121.0205, 76.0], [123.019997, 38.0], [127.033401, 38.0], [131.038803, 76.0], [132.044601, 76.0], [133.015305, 38.0], [142.022598, 38.0], [158.018906, 38.0], [159.025696, 114.0], [160.035706, 999.0], [161.850693, 32.0], [167.041, 38.0], [185.044403, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 187.0634 Da; putative annotation: N/A; putative formula: C11H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341506", "EXTRACTSCAN": "19967", "SCANS": "19967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9710000000-dcad1f89dec451628ba0"}, "peaks": [[50.267899, 88.0], [50.270302, 89.0], [50.443401, 92.0], [57.033001, 165.0], [59.012402, 548.0], [59.765301, 101.0], [71.012398, 544.0], [74.324699, 121.0], [75.007301, 344.0], [75.248802, 105.0], [75.866997, 100.0], [85.028, 714.0], [87.007599, 187.0], [89.0233, 125.0], [89.2994, 119.0], [99.007401, 176.0], [108.800697, 113.0], [109.028397, 140.0], [110.629898, 114.0], [113.023003, 507.0], [115.972198, 124.0], [124.006203, 209.0], [141.690308, 132.0], [142.066101, 161.0], [144.973694, 129.0], [158.060196, 360.0], [186.054901, 999.0], [229.4133, 140.0], [240.742798, 143.0], [282.078796, 180.0], [305.888092, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 188.1147 Da; putative annotation: N/A; putative formula: C10H21O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.HWS3_neg:scan:2708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341507", "EXTRACTSCAN": "19968", "SCANS": "19968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029b-3905000000-cb65985fe47cf552073b"}, "peaks": [[71.0131, 116.0], [85.028397, 96.0], [89.0242, 605.0], [101.023598, 377.0], [113.023903, 334.0], [119.034401, 888.0], [143.072296, 112.0], [149.044296, 111.0], [161.046204, 452.0], [187.134506, 177.0], [315.140289, 105.0], [349.149109, 449.0], [349.187195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 46.04 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341508", "EXTRACTSCAN": "19969", "SCANS": "19969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-3950000000-caa65eaf7cab39e70247"}, "peaks": [[59.012402, 421.0], [59.0215, 11.0], [71.012299, 29.0], [74.005501, 13.0], [78.957603, 39.0], [79.955902, 21.0], [80.9636, 19.0], [87.007301, 27.0], [89.022697, 46.0], [96.958504, 15.0], [96.968102, 37.0], [101.022797, 33.0], [108.010696, 11.0], [110.022797, 10.0], [113.022797, 16.0], [117.017799, 11.0], [119.033203, 504.0], [120.010498, 24.0], [120.0364, 14.0], [120.994797, 14.0], [124.0056, 368.0], [161.043793, 47.0], [166.016205, 25.0], [167.995697, 15.0], [179.054306, 488.0], [180.057404, 18.0], [193.0271, 246.0], [205.0271, 42.0], [223.027496, 27.0], [239.014893, 999.0], [239.039093, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 111.0326 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341509", "EXTRACTSCAN": "19970", "SCANS": "19970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1910000000-dd25ce76855fbc8ff24a"}, "peaks": [[74.023499, 26.0], [78.957703, 15.0], [82.028503, 73.0], [82.952698, 18.0], [84.044197, 28.0], [87.055, 19.0], [88.039101, 82.0], [96.958702, 15.0], [96.9683, 16.0], [97.039497, 15.0], [98.0233, 15.0], [102.054901, 102.0], [109.075699, 26.0], [110.023499, 32.0], [112.039001, 26.0], [113.034203, 12.0], [113.0709, 11.0], [114.054703, 14.0], [115.086304, 20.0], [116.070396, 15.0], [126.018402, 12.0], [127.050201, 92.0], [128.034195, 999.0], [128.053604, 12.0], [140.081894, 18.0], [141.065903, 10.0], [143.081497, 30.0], [145.061005, 30.0], [146.044907, 206.0], [151.086304, 11.0], [152.070602, 13.0], [153.065994, 16.0], [155.081802, 14.0], [158.092407, 13.0], [160.841293, 13.0], [167.045395, 11.0], [167.081696, 13.0], [169.0979, 28.0], [172.108597, 16.0], [184.071396, 20.0], [185.091904, 23.0], [186.123703, 25.0], [194.092804, 29.0], [195.077194, 32.0], [200.139999, 10.0], [213.088104, 40.0], [238.083206, 40.0], [239.067093, 157.0], [257.078705, 22.0], [386.206299, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 156.0183 Da; putative annotation: N/A; putative formula: C6N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341510", "EXTRACTSCAN": "19971", "SCANS": "19971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4980000000-93a4b10148598eedf288"}, "peaks": [[50.762299, 31.0], [51.334999, 35.0], [57.499001, 41.0], [57.501801, 38.0], [59.012199, 61.0], [61.9869, 101.0], [62.448898, 35.0], [63.952702, 35.0], [77.1101, 41.0], [84.036903, 47.0], [85.177696, 36.0], [89.582397, 39.0], [95.7854, 40.0], [101.022598, 90.0], [102.379601, 40.0], [109.028099, 70.0], [121.028297, 80.0], [121.704498, 40.0], [122.036102, 69.0], [123.043999, 252.0], [133.857193, 43.0], [141.449097, 40.0], [147.191803, 38.0], [149.023499, 221.0], [167.033401, 94.0], [181.0504, 44.0], [191.034103, 130.0], [193.072403, 46.0], [209.044693, 999.0], [239.056305, 95.0], [269.066711, 110.0], [312.493011, 45.0], [362.252899, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 902.4461 Da; putative annotation: N/A; putative formula: C65H54N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1063.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341511", "EXTRACTSCAN": "19972", "SCANS": "19972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9400000000-3a213c17e888c95464b0"}, "peaks": [[71.012398, 999.0], [72.062302, 96.0], [73.028099, 292.0], [75.007401, 468.0], [75.474701, 84.0], [80.965103, 103.0], [83.012398, 162.0], [83.292702, 101.0], [85.028099, 995.0], [87.007301, 413.0], [89.023102, 577.0], [95.012703, 238.0], [99.007599, 757.0], [101.0233, 665.0], [113.0233, 693.0], [115.038803, 189.0], [119.033897, 108.0], [131.034103, 289.0], [143.033493, 244.0], [163.060593, 154.0], [182.365707, 102.0], [324.749603, 106.0], [888.673584, 120.0], [983.5177, 193.0], [1027.515015, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 364.2251 Da; putative annotation: N/A; putative formula: C21H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341512", "EXTRACTSCAN": "19973", "SCANS": "19973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8504090000-ea973381ed5aacb29eea"}, "peaks": [[71.012497, 132.0], [72.991997, 67.0], [75.007202, 348.0], [78.957901, 44.0], [83.012604, 77.0], [85.028198, 134.0], [87.007202, 176.0], [87.043602, 235.0], [87.883499, 36.0], [90.07, 34.0], [91.617897, 31.0], [96.007797, 75.0], [97.027702, 63.0], [111.007401, 111.0], [113.023003, 98.0], [113.059402, 43.0], [129.018097, 191.0], [130.863998, 35.0], [163.1129, 52.0], [181.122299, 251.0], [186.488998, 40.0], [186.503906, 35.0], [195.102402, 36.0], [245.595596, 38.0], [333.206787, 346.0], [363.217499, 298.0], [393.22879, 46.0], [397.613892, 39.0], [571.277588, 468.0], [589.286926, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 291.1281 Da; putative annotation: N/A; putative formula: C18H18N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_3_3:scan:1593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341513", "EXTRACTSCAN": "19974", "SCANS": "19974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5920000000-8bc1f871959324548dd3"}, "peaks": [[59.014099, 433.0], [71.014, 990.0], [89.023903, 399.0], [101.027199, 378.0], [113.0252, 999.0], [129.017197, 213.0], [130.087494, 429.0], [161.046097, 596.0], [175.075607, 497.0], [217.007095, 415.0], [219.053101, 278.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 436.1342 Da; putative annotation: N/A; putative formula: C27H21N2O2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096925_n:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341514", "EXTRACTSCAN": "19975", "SCANS": "19975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9610000000-aedd8086fe3da6f9e846"}, "peaks": [[53.842098, 12.0], [53.9016, 13.0], [59.012299, 54.0], [61.605499, 14.0], [71.012199, 92.0], [73.028, 129.0], [81.033096, 23.0], [83.012199, 72.0], [89.022797, 61.0], [92.926498, 999.0], [94.881104, 16.0], [94.923698, 25.0], [94.979401, 17.0], [95.011902, 15.0], [97.028, 97.0], [101.022903, 297.0], [113.023102, 65.0], [115.038803, 29.0], [117.053596, 23.0], [119.033897, 45.0], [131.131195, 16.0], [131.448303, 16.0], [143.033798, 62.0], [147.364807, 14.0], [159.065201, 183.0], [161.044296, 323.0], [179.055298, 53.0], [196.958801, 27.0], [208.955902, 18.0], [209.955597, 17.0], [214.975098, 19.0], [219.087006, 61.0], [221.066803, 43.0], [237.096603, 23.0], [279.108704, 66.0], [288.613892, 18.0], [321.117706, 25.0], [379.622894, 17.0], [441.002991, 23.0], [441.161102, 114.0], [506.12851, 19.0], [539.157104, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 160.0371 Da; putative annotation: D-Gluconic acid, .delta.-lactone; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_D8:scan:92", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341515", "EXTRACTSCAN": "19976", "SCANS": "19976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-5900000000-eaa21cb6be9194064359"}, "peaks": [[54.8004, 16.0], [59.013302, 132.0], [71.013397, 893.0], [72.992599, 114.0], [75.008301, 163.0], [76.318604, 16.0], [78.958397, 17.0], [83.049896, 21.0], [85.029297, 34.0], [87.008598, 45.0], [89.024101, 79.0], [96.993103, 53.0], [97.029503, 62.0], [99.008698, 32.0], [99.0448, 23.0], [101.024101, 39.0], [112.985703, 45.0], [113.024803, 60.0], [113.061096, 199.0], [115.003799, 308.0], [115.039803, 96.0], [131.035004, 23.0], [131.071701, 46.0], [133.014404, 270.0], [141.092499, 38.0], [157.050995, 127.0], [159.030304, 258.0], [159.065994, 32.0], [161.082108, 76.0], [175.097702, 999.0], [177.040207, 78.0], [185.082397, 46.0], [187.098297, 24.0], [190.309906, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 164.0487 Da; putative annotation: 4-Hydroxyphenyllactic acid - 30.0 eV; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341516", "EXTRACTSCAN": "19977", "SCANS": "19977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-08c11b291cc16cccb324"}, "peaks": [[57.034801, 34.0], [59.014099, 53.0], [71.014297, 35.0], [75.009102, 27.0], [85.0298, 105.0], [87.009201, 13.0], [89.024696, 58.0], [99.0093, 20.0], [101.024902, 15.0], [113.025002, 14.0], [119.050797, 330.0], [129.020004, 142.0], [147.030701, 32.0], [163.040802, 999.0], [172.041794, 23.0], [173.0448, 41.0], [177.041199, 107.0], [195.052002, 54.0], [212.032501, 14.0], [213.036301, 12.0], [279.095886, 28.0], [323.085388, 94.0], [341.095306, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 262.1412 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:9113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341517", "EXTRACTSCAN": "19978", "SCANS": "19978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikj-9533000000-b6a680f89c0baa50da1d"}, "peaks": [[53.792, 85.0], [54.554501, 87.0], [55.2304, 137.0], [57.012199, 84.0], [57.205101, 87.0], [59.0131, 343.0], [59.299099, 93.0], [59.322201, 96.0], [59.670799, 103.0], [61.461201, 98.0], [64.684998, 92.0], [68.565201, 107.0], [71.013199, 535.0], [71.278801, 119.0], [72.735901, 105.0], [73.028999, 119.0], [79.888702, 136.0], [85.029198, 176.0], [88.2995, 103.0], [89.024101, 793.0], [91.912598, 251.0], [101.0243, 666.0], [111.544701, 109.0], [116.326698, 114.0], [117.946701, 105.0], [125.494102, 109.0], [131.034698, 277.0], [146.798996, 134.0], [158.6763, 111.0], [161.045593, 224.0], [190.123901, 116.0], [193.914001, 118.0], [215.002106, 122.0], [230.946503, 119.0], [235.983002, 149.0], [263.149689, 999.0], [311.209808, 119.0], [386.986908, 137.0], [395.192505, 834.0], [396.196289, 202.0], [430.223511, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 748.474 Da; putative annotation: Massbank:PR308620 Ginsenoside Rg5; putative formula: C42H68O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341518", "EXTRACTSCAN": "19979", "SCANS": "19979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-5911000002-629f29413402c160fca8"}, "peaks": [[73.0298, 279.0], [85.029503, 97.0], [85.445702, 97.0], [97.032402, 152.0], [99.012497, 139.0], [99.045197, 674.0], [99.195503, 102.0], [101.024803, 503.0], [113.0233, 883.0], [119.033401, 79.0], [123.006302, 114.0], [125.028603, 313.0], [126.028503, 129.0], [127.0411, 241.0], [130.083298, 82.0], [131.041702, 121.0], [143.041504, 129.0], [149.045593, 95.0], [159.032303, 277.0], [161.044006, 743.0], [166.014999, 89.0], [179.054794, 999.0], [221.063599, 215.0], [228.907593, 78.0], [245.062607, 106.0], [263.071808, 272.0], [292.980591, 72.0], [323.100708, 347.0], [333.241211, 75.0], [338.118713, 86.0], [353.005005, 93.0], [363.856903, 82.0], [376.8862, 80.0], [405.123291, 68.0], [477.321198, 146.0], [478.885193, 102.0], [516.834473, 75.0], [612.826782, 86.0], [637.426025, 67.0], [777.454224, 87.0], [799.453979, 68.0], [800.460327, 79.0], [943.486572, 672.0], [944.506287, 354.0], [961.495972, 190.0], [1043.46521, 116.0], [1043.536255, 577.0], [1043.64624, 143.0], [1044.555786, 616.0], [1062.041382, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Arabinose - 30.0 eV (delta mass: 320.1843 Da; putative annotation: N/A; putative formula: C16H32O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096831_n:scan:1228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341519", "EXTRACTSCAN": "19980", "SCANS": "19980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-7940200000-726218a5e494bf281bca"}, "peaks": [[57.033401, 109.0], [57.2813, 79.0], [59.012501, 474.0], [63.158699, 88.0], [63.285, 76.0], [71.012398, 212.0], [73.458397, 86.0], [85.028297, 166.0], [89.023201, 157.0], [89.610901, 97.0], [90.661201, 99.0], [97.028297, 148.0], [99.043602, 123.0], [101.023003, 290.0], [111.043503, 103.0], [111.080399, 271.0], [113.022903, 153.0], [125.058899, 116.0], [125.658401, 91.0], [131.033905, 450.0], [147.1362, 99.0], [155.070297, 405.0], [161.044693, 215.0], [190.769104, 125.0], [205.515198, 98.0], [291.181702, 999.0], [382.198486, 110.0], [411.871796, 102.0], [423.226196, 369.0], [469.248688, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 208.0579 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341520", "EXTRACTSCAN": "19981", "SCANS": "19981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-7908000000-ff0a1cd658d720c8041b"}, "peaks": [[51.5131, 43.0], [52.032299, 46.0], [53.0774, 39.0], [59.013401, 213.0], [65.858101, 42.0], [69.753197, 45.0], [71.013603, 101.0], [89.0243, 450.0], [101.024101, 62.0], [103.040001, 111.0], [119.034897, 60.0], [124.086304, 58.0], [145.050797, 107.0], [161.046005, 99.0], [163.061096, 552.0], [180.739899, 60.0], [222.1008, 54.0], [325.114014, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Aminopropyl(2-phenylethyl)phosphinic acid (delta mass: 17.9774 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341521", "EXTRACTSCAN": "19982", "SCANS": "19982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fai-9520000000-fb62780ba277d86ff8bf"}, "peaks": [[59.0144, 508.0], [80.916901, 999.0], [87.008301, 380.0], [122.060097, 112.0], [126.037697, 190.0], [153.065399, 168.0], [154.070297, 547.0], [184.110306, 138.0], [226.095901, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 314.2095 Da; putative annotation: N/A; putative formula: C17H30O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:10930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341522", "EXTRACTSCAN": "19983", "SCANS": "19983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbl-9722100000-44b80d8d8f1f2bb44b34"}, "peaks": [[50.094898, 183.0], [50.728298, 227.0], [50.7994, 197.0], [50.8806, 213.0], [59.0131, 553.0], [60.5518, 180.0], [61.987598, 794.0], [71.013199, 999.0], [74.752098, 220.0], [78.958504, 798.0], [79.2379, 222.0], [87.0084, 262.0], [89.023903, 904.0], [91.912498, 382.0], [91.914902, 396.0], [101.024101, 904.0], [102.948601, 283.0], [107.190102, 250.0], [112.985298, 427.0], [113.0242, 463.0], [131.034698, 313.0], [133.029907, 268.0], [161.045105, 440.0], [173.113693, 248.0], [174.956497, 534.0], [176.225098, 260.0], [178.750198, 242.0], [190.928696, 540.0], [196.654907, 282.0], [214.706802, 220.0], [215.1689, 227.0], [219.829895, 247.0], [226.372894, 283.0], [241.774307, 273.0], [283.962189, 297.0], [300.028687, 290.0], [311.130188, 376.0], [325.200989, 310.0], [343.213013, 554.0], [370.113586, 292.0], [417.248413, 732.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 132.0431 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341523", "EXTRACTSCAN": "19984", "SCANS": "19984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9858100000-c189e654283f8e60e2bb"}, "peaks": [[57.025398, 130.0], [57.084202, 117.0], [59.012798, 719.0], [59.694901, 140.0], [70.305199, 134.0], [71.012802, 338.0], [89.0233, 862.0], [93.408997, 130.0], [101.023102, 258.0], [113.0233, 182.0], [115.002403, 202.0], [128.0345, 999.0], [131.034103, 280.0], [132.029205, 218.0], [134.393097, 143.0], [150.9655, 131.0], [170.477097, 133.0], [208.109406, 136.0], [209.093399, 164.0], [226.119598, 304.0], [235.082901, 668.0], [253.093903, 250.0], [271.911896, 141.0], [321.191803, 196.0], [339.203888, 208.0], [340.188293, 288.0], [357.216888, 632.0], [358.201904, 166.0], [367.122986, 482.0], [385.134705, 435.0], [390.44931, 158.0], [429.198212, 233.0], [473.227905, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 342.2562 Da; putative annotation: N/A; putative formula: C16H34N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_X:scan:1776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341524", "EXTRACTSCAN": "19985", "SCANS": "19985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i0-8829000000-915fa0906ef87124f8ad"}, "peaks": [[56.877602, 35.0], [59.013401, 728.0], [71.013496, 418.0], [73.0289, 157.0], [75.0084, 80.0], [79.219299, 32.0], [83.013298, 37.0], [83.049797, 64.0], [85.029099, 210.0], [87.981003, 34.0], [89.0243, 275.0], [91.930099, 37.0], [95.013702, 64.0], [97.029198, 33.0], [101.0243, 290.0], [111.045097, 40.0], [113.024597, 999.0], [113.061203, 340.0], [119.034897, 172.0], [135.117996, 42.0], [140.526199, 36.0], [142.462296, 31.0], [143.035202, 44.0], [146.9879, 41.0], [161.045502, 73.0], [173.896194, 37.0], [214.825897, 33.0], [215.180801, 78.0], [229.196503, 78.0], [264.030304, 39.0], [283.24231, 361.0], [305.228699, 159.0], [309.223511, 176.0], [323.238892, 207.0], [327.232605, 812.0], [328.2388, 63.0], [341.246704, 325.0], [351.234406, 76.0], [369.242706, 324.0], [381.247101, 46.0], [399.257904, 43.0], [414.99881, 38.0], [522.604919, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 493.4864 Da; putative annotation: N/A; putative formula: C32H63NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "752.509000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:16543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341525", "EXTRACTSCAN": "19986", "SCANS": "19986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbc-9050000500-acdbb58c24014a68676f"}, "peaks": [[78.957802, 999.0], [96.968399, 257.0], [110.974899, 25.0], [241.011703, 521.0], [259.022614, 214.0], [350.235992, 52.0], [572.44458, 16.0], [590.457275, 61.0], [618.476685, 82.0], [752.508972, 783.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 191.0517 Da; putative annotation: N/A; putative formula: C9H9N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC08_Hilic_neg:scan:2320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341526", "EXTRACTSCAN": "19987", "SCANS": "19987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9701000000-b92ce2f4072f83887891"}, "peaks": [[61.9888, 999.0], [65.994102, 193.0], [71.015198, 334.0], [72.018997, 606.0], [87.007202, 148.0], [89.024399, 973.0], [101.033096, 399.0], [107.022003, 164.0], [110.040298, 83.0], [113.0214, 422.0], [131.038895, 91.0], [133.041107, 274.0], [148.042206, 193.0], [148.058395, 289.0], [152.052902, 196.0], [157.043106, 199.0], [164.045807, 508.0], [215.912704, 117.0], [342.183105, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 343.271 Da; putative annotation: N/A; putative formula: CH25N23O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096977_n:scan:1686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341527", "EXTRACTSCAN": "19988", "SCANS": "19988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-8900200000-211cb202341d75113089"}, "peaks": [[54.582298, 303.0], [59.012299, 670.0], [59.388, 272.0], [71.012299, 961.0], [85.028297, 499.0], [89.022697, 668.0], [98.733101, 370.0], [101.023003, 999.0], [107.584198, 377.0], [113.023102, 823.0], [122.765404, 406.0], [152.995102, 712.0], [161.044998, 711.0], [288.266998, 353.0], [453.318298, 450.0], [476.32251, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 293.148 Da; putative annotation: N/A; putative formula: C15H24N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D154_NEG:scan:2725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341528", "EXTRACTSCAN": "19989", "SCANS": "19989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi9-4920000000-59ac0be3148d43cbc110"}, "peaks": [[52.090401, 165.0], [55.190399, 153.0], [63.727402, 177.0], [67.095596, 146.0], [71.013199, 456.0], [89.023903, 856.0], [101.023499, 505.0], [113.023697, 357.0], [118.341003, 179.0], [119.033997, 486.0], [131.034195, 230.0], [149.044495, 181.0], [158.117706, 342.0], [173.473007, 377.0], [179.055206, 999.0], [180.065094, 356.0], [187.210495, 176.0], [202.048004, 356.0], [233.820496, 176.0], [262.067993, 290.0], [280.236511, 197.0], [318.626495, 232.0], [427.013611, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-Ritodrine (delta mass: 61.0018 Da; putative annotation: N/A; putative formula: CH3NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_25_3-neg:scan:3042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341529", "EXTRACTSCAN": "19990", "SCANS": "19990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0194000000-05237a8b00e39da9eb9b"}, "peaks": [[100.951797, 35.0], [116.8974, 170.0], [117.917099, 42.0], [140.890594, 14.0], [158.930801, 17.0], [171.1306, 11.0], [205.914902, 14.0], [206.925903, 14.0], [212.069901, 11.0], [212.988297, 16.0], [213.944199, 13.0], [248.300003, 60.0], [249.262894, 36.0], [250.213699, 259.0], [250.965302, 24.0], [258.292511, 12.0], [259.264313, 29.0], [260.214813, 31.0], [273.019196, 16.0], [277.059692, 19.0], [281.126892, 11.0], [284.252899, 34.0], [285.128815, 411.0], [286.141205, 999.0], [287.070801, 12.0], [287.965698, 17.0], [289.274994, 15.0], [301.657501, 12.0], [303.429413, 42.0], [304.163208, 147.0], [316.01889, 13.0], [317.239105, 10.0], [319.150391, 26.0], [325.798187, 24.0], [326.524597, 11.0], [327.496399, 17.0], [328.272308, 34.0], [329.1474, 118.0], [330.13559, 265.0], [330.955597, 31.0], [333.517395, 38.0], [347.066711, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 290.1684 Da; putative annotation: N/A; putative formula: C14H22N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:1078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341530", "EXTRACTSCAN": "19991", "SCANS": "19991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il9-1920100000-1e2d4ba6f0c41ffa84d8"}, "peaks": [[89.023201, 407.0], [93.033096, 55.0], [95.012604, 91.0], [99.007599, 200.0], [101.023201, 999.0], [102.026299, 66.0], [111.007599, 197.0], [112.984497, 139.0], [113.0233, 800.0], [116.927299, 68.0], [119.033798, 232.0], [125.0233, 143.0], [129.018204, 294.0], [131.033798, 383.0], [137.023499, 112.0], [139.002899, 77.0], [143.033798, 171.0], [147.028595, 61.0], [149.044601, 130.0], [159.029007, 56.0], [161.044601, 478.0], [167.033798, 210.0], [173.044296, 59.0], [175.039307, 65.0], [179.055405, 149.0], [191.018707, 137.0], [193.049698, 157.0], [197.044998, 165.0], [198.048294, 56.0], [209.029404, 238.0], [221.065994, 214.0], [233.066696, 53.0], [235.081802, 60.0], [269.045807, 183.0], [270.048096, 49.0], [274.997711, 76.0], [277.014099, 50.0], [289.165497, 312.0], [290.168915, 114.0], [299.055908, 57.0], [315.073395, 87.0], [317.009399, 68.0], [358.941711, 54.0], [383.008209, 289.0], [384.011688, 57.0], [421.208313, 490.0], [422.211304, 188.0], [423.213104, 75.0], [583.259583, 82.0], [584.264587, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 7-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 15.0194 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F2C_neg:scan:2065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341531", "EXTRACTSCAN": "19992", "SCANS": "19992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0890000000-0638e8142e21589d8467"}, "peaks": [[57.033401, 22.0], [59.012798, 15.0], [92.995003, 17.0], [98.963501, 16.0], [104.994698, 18.0], [107.049202, 16.0], [109.028603, 16.0], [109.0644, 17.0], [116.994598, 37.0], [121.064697, 16.0], [123.044502, 19.0], [135.080399, 26.0], [137.060196, 22.0], [137.095993, 23.0], [149.0233, 59.0], [149.096298, 19.0], [151.075897, 24.0], [151.112106, 39.0], [153.091202, 16.0], [154.991699, 134.0], [162.067902, 862.0], [163.071396, 124.0], [177.054596, 21.0], [177.091507, 224.0], [177.128006, 60.0], [178.095093, 33.0], [179.033493, 14.0], [179.050903, 15.0], [179.070404, 31.0], [179.107407, 112.0], [179.143494, 52.0], [182.987, 74.0], [191.034897, 94.0], [192.928101, 20.0], [192.989395, 20.0], [193.013901, 50.0], [193.087601, 17.0], [202.993393, 23.0], [206.022797, 415.0], [206.057907, 999.0], [207.027298, 45.0], [207.061707, 150.0], [208.064102, 16.0], [218.662704, 33.0], [220.983795, 67.0], [221.008102, 79.0], [221.045197, 153.0], [221.081696, 231.0], [221.118393, 255.0], [221.154495, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 49.9131 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.964000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:3026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341532", "EXTRACTSCAN": "19993", "SCANS": "19993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-8513d6ca7d927e9f053d"}, "peaks": [[99.926003, 59.0], [116.928703, 20.0], [136.0168, 283.0], [150.942993, 17.0], [151.040298, 999.0], [154.947693, 354.0], [172.958206, 593.0], [174.864197, 97.0], [189.851395, 65.0], [201.849396, 34.0], [218.852203, 45.0], [218.950302, 21.0], [218.9608, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 226.1218 Da; putative annotation: N/A; putative formula: C13H14N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:2460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341533", "EXTRACTSCAN": "19994", "SCANS": "19994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9555000000-d04eb341c8fc24778160"}, "peaks": [[57.033501, 81.0], [59.012798, 650.0], [60.376099, 39.0], [79.736, 39.0], [79.956497, 76.0], [80.964104, 109.0], [87.007698, 137.0], [89.023399, 999.0], [96.959297, 88.0], [101.023598, 45.0], [103.860397, 49.0], [111.080704, 56.0], [124.075699, 211.0], [125.096497, 108.0], [137.097107, 54.0], [140.186401, 44.0], [156.041199, 40.0], [163.966995, 43.0], [167.1436, 47.0], [168.065506, 253.0], [169.123703, 225.0], [169.138, 56.0], [199.564407, 42.0], [209.153595, 101.0], [213.112701, 138.0], [225.060699, 86.0], [227.039093, 54.0], [227.071106, 99.0], [227.107697, 79.0], [227.165604, 179.0], [243.117203, 52.0], [256.067688, 56.0], [271.064209, 102.0], [271.099213, 119.0], [271.155914, 82.0], [297.133698, 95.0], [315.053009, 81.0], [315.091797, 131.0], [315.143494, 978.0], [315.183197, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ?-L-Fucopyranose - 40.0 eV (delta mass: 66.0831 Da; putative annotation: N/A; putative formula: C6H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500MLNEG:scan:2398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341534", "EXTRACTSCAN": "19995", "SCANS": "19995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9580000000-b31ccbeec0f6b80c5cda"}, "peaks": [[55.986698, 21.0], [57.033501, 35.0], [59.012798, 536.0], [67.613197, 22.0], [71.012802, 277.0], [71.049103, 86.0], [73.028503, 211.0], [75.627403, 18.0], [83.049004, 133.0], [85.028198, 30.0], [85.064903, 29.0], [92.994904, 109.0], [95.106201, 20.0], [97.028397, 91.0], [99.044197, 37.0], [101.059799, 352.0], [111.080299, 46.0], [113.0961, 33.0], [115.039101, 47.0], [139.112106, 74.0], [142.991501, 55.0], [145.049805, 222.0], [167.106201, 24.0], [167.143295, 52.0], [183.138596, 27.0], [185.059601, 54.0], [185.097, 27.0], [185.117096, 40.0], [197.952103, 22.0], [208.983902, 37.0], [211.133606, 272.0], [221.739502, 39.0], [221.763, 42.0], [228.989899, 50.0], [229.085999, 43.0], [229.107193, 37.0], [229.144302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 743.5484 Da; putative annotation: N/A; putative formula: C40H77N3O7S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "912.599000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_73:scan:29463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341535", "EXTRACTSCAN": "19996", "SCANS": "19996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0110000090-c7fb10f5eda0db1168ea"}, "peaks": [[151.042099, 775.0], [246.110504, 760.0], [554.354797, 388.0], [866.593201, 440.0], [866.5979, 306.0], [866.5979, 999.0], [866.752319, 291.0], [867.510193, 544.0], [867.599121, 634.0], [867.875183, 529.0], [878.532593, 380.0], [912.574219, 417.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 744.5564 Da; putative annotation: N/A; putative formula: C47H68N8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "913.607000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_Blank01:scan:26635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341536", "EXTRACTSCAN": "19997", "SCANS": "19997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0000000091-4e41f4010874159fa778"}, "peaks": [[151.038193, 451.0], [410.62851, 46.0], [867.500793, 316.0], [867.514771, 511.0], [867.580322, 395.0], [867.589722, 218.0], [867.589722, 441.0], [867.594421, 242.0], [867.598999, 432.0], [867.603699, 112.0], [867.603699, 269.0], [867.613098, 999.0], [868.525879, 51.0], [868.59137, 348.0], [868.60553, 386.0], [868.731873, 330.0], [869.205017, 60.0], [870.507629, 107.0], [873.31311, 130.0], [878.523193, 246.0], [913.543884, 488.0], [913.889709, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 65.9871 Da; putative annotation: N/A; putative formula: C2H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-1_neg:scan:9207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341537", "EXTRACTSCAN": "19998", "SCANS": "19998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0039400000-5a25decd2dcf05360cb6"}, "peaks": [[79.9571, 42.0], [160.840393, 59.0], [255.075607, 300.0], [269.081787, 231.0], [299.157715, 162.0], [307.109497, 164.0], [319.165985, 84.0], [337.121307, 431.0], [343.117706, 999.0], [373.208405, 272.0], [409.168488, 285.0], [409.196503, 569.0], [409.234802, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Nitrophenyl)-1H-indole (delta mass: 166.0729 Da; putative annotation: N/A; putative formula: C8H10N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:8069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341538", "EXTRACTSCAN": "19999", "SCANS": "19999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0962000000-7190cbc55013689fb23d"}, "peaks": [[136.052002, 45.0], [151.0392, 23.0], [160.0522, 14.0], [173.531601, 25.0], [173.550598, 33.0], [176.046799, 141.0], [177.050995, 11.0], [179.070099, 32.0], [191.070404, 999.0], [191.088394, 16.0], [192.073502, 59.0], [207.065308, 253.0], [208.069107, 15.0], [209.044403, 60.0], [209.080902, 164.0], [219.065308, 207.0], [220.068497, 13.0], [223.060196, 187.0], [237.075897, 154.0], [251.0923, 11.0], [267.086487, 12.0], [327.122711, 50.0], [329.138489, 19.0], [345.133087, 20.0], [355.117493, 98.0], [356.121399, 11.0], [373.128296, 131.0], [385.127899, 16.0], [388.093811, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 17.9111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341539", "EXTRACTSCAN": "20000", "SCANS": "20000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-5900000000-eff3fe44a67ad33140f1"}, "peaks": [[55.0173, 15.0], [57.033001, 23.0], [58.004299, 11.0], [59.012199, 431.0], [71.012299, 620.0], [72.9916, 24.0], [73.027901, 124.0], [78.957497, 16.0], [83.012299, 46.0], [85.027901, 140.0], [87.007202, 24.0], [89.022903, 632.0], [92.992302, 339.0], [97.027901, 38.0], [101.022903, 833.0], [103.038597, 13.0], [112.9842, 267.0], [113.023003, 101.0], [115.038597, 30.0], [119.0336, 130.0], [131.033707, 74.0], [136.930801, 11.0], [136.982407, 999.0], [143.033905, 12.0], [149.044296, 31.0], [152.916306, 40.0], [161.044693, 14.0], [163.060104, 236.0], [179.055206, 12.0], [180.911896, 14.0], [180.972702, 166.0], [180.988907, 57.0], [181.070908, 975.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 219.9959 Da; putative annotation: N/A; putative formula: C7H9O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341540", "EXTRACTSCAN": "20001", "SCANS": "20001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0191100000-344939a847a825145911"}, "peaks": [[50.173302, 30.0], [50.9021, 36.0], [74.763199, 38.0], [96.153702, 38.0], [119.557297, 38.0], [134.857895, 46.0], [158.399307, 43.0], [190.026398, 111.0], [191.031494, 37.0], [205.050003, 999.0], [231.0289, 47.0], [274.048004, 74.0], [281.072998, 44.0], [289.071014, 238.0], [326.00351, 93.0], [341.025513, 95.0], [391.965515, 56.0], [410.022797, 58.0], [425.047607, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 79.9023 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.944000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF85_NEG:scan:634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341541", "EXTRACTSCAN": "20002", "SCANS": "20002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-2900000000-8d8ac6430bb00382db73"}, "peaks": [[52.638802, 11.0], [59.172199, 11.0], [61.257999, 11.0], [66.181, 13.0], [79.956596, 27.0], [80.916298, 422.0], [84.694397, 14.0], [95.228302, 12.0], [96.959396, 59.0], [115.166496, 11.0], [122.153297, 13.0], [127.000397, 19.0], [127.363998, 12.0], [134.036606, 536.0], [148.354797, 13.0], [149.059998, 191.0], [156.065796, 60.0], [173.461594, 13.0], [176.427002, 12.0], [178.026306, 363.0], [193.049698, 999.0], [219.572998, 15.0], [273.006409, 92.0], [273.105896, 21.0], [273.17099, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 32.0319 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4a-B-CC:scan:6280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341542", "EXTRACTSCAN": "20003", "SCANS": "20003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6y-8974000000-06f583e688ea53c77599"}, "peaks": [[59.012402, 345.0], [71.012199, 221.0], [72.087898, 138.0], [72.991699, 143.0], [82.8806, 146.0], [85.028, 210.0], [86.651901, 137.0], [87.645897, 156.0], [89.022797, 386.0], [92.109596, 405.0], [94.518501, 134.0], [96.958603, 534.0], [101.023201, 378.0], [115.105003, 153.0], [119.033302, 242.0], [121.448601, 179.0], [132.0439, 612.0], [135.389008, 146.0], [137.561295, 166.0], [152.070694, 878.0], [168.531204, 175.0], [191.016296, 162.0], [203.011505, 145.0], [208.061295, 232.0], [209.030807, 189.0], [211.033997, 214.0], [257.47049, 156.0], [259.014587, 360.0], [266.366211, 165.0], [269.133087, 168.0], [277.512512, 142.0], [293.127808, 183.0], [297.125702, 465.0], [333.274689, 164.0], [341.116486, 999.0], [373.083588, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 123.9448 Da; putative annotation: N/A; putative formula: C5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0031_MX746106_negBA_57-057:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341543", "EXTRACTSCAN": "20004", "SCANS": "20004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0930000000-576432dd635697d38a26"}, "peaks": [[79.956703, 107.0], [80.964302, 16.0], [116.932701, 12.0], [131.035004, 26.0], [144.044006, 138.0], [145.619095, 19.0], [146.060104, 999.0], [190.049103, 25.0], [226.016693, 466.0], [270.002899, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 148.9282 Da; putative annotation: N/A; putative formula: CN3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA3_HILICneg:scan:5222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341544", "EXTRACTSCAN": "20005", "SCANS": "20005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-5910000000-4ea7f4b653cb99ccc643"}, "peaks": [[57.033199, 70.0], [59.012501, 507.0], [61.9869, 96.0], [68.994102, 44.0], [71.012299, 162.0], [72.991501, 90.0], [73.028, 251.0], [75.007301, 185.0], [83.012199, 40.0], [85.028, 254.0], [87.0075, 94.0], [87.043701, 58.0], [89.022903, 107.0], [92.994301, 52.0], [95.012398, 49.0], [98.023201, 43.0], [99.007599, 102.0], [99.0438, 49.0], [101.022903, 106.0], [113.022903, 207.0], [116.033997, 52.0], [119.033401, 242.0], [125.023201, 44.0], [128.033905, 999.0], [129.017807, 42.0], [131.034103, 44.0], [133.049194, 193.0], [139.0392, 38.0], [141.015503, 98.0], [141.065399, 47.0], [145.049393, 132.0], [146.044998, 74.0], [148.061401, 106.0], [150.015594, 50.0], [158.045197, 103.0], [161.023102, 45.0], [161.044296, 171.0], [163.060196, 579.0], [176.001297, 47.0], [185.056396, 67.0], [188.055496, 37.0], [191.054504, 41.0], [204.989304, 46.0], [214.9133, 40.0], [216.989502, 79.0], [228.989304, 45.0], [240.989395, 45.0], [242.986404, 38.0], [266.987701, 51.0], [278.987915, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 149.0476 Da; putative annotation: N/A; putative formula: C8H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:3528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341545", "EXTRACTSCAN": "20006", "SCANS": "20006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9810000000-31288267da9f78846940"}, "peaks": [[53.8526, 78.0], [59.012402, 550.0], [59.589699, 84.0], [61.9254, 116.0], [67.605103, 90.0], [71.012299, 352.0], [72.991898, 160.0], [73.028, 88.0], [75.007401, 211.0], [85.027901, 633.0], [87.007301, 142.0], [95.012497, 93.0], [99.007301, 257.0], [113.023003, 374.0], [117.636002, 84.0], [123.0438, 119.0], [124.0392, 261.0], [125.675697, 110.0], [145.992798, 105.0], [148.348099, 90.0], [148.822296, 88.0], [165.041702, 104.0], [165.054596, 384.0], [166.047699, 999.0], [197.110596, 96.0], [204.281998, 102.0], [254.264694, 94.0], [262.0802, 143.0], [262.107605, 288.0], [304.083801, 131.0], [342.078796, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A3:scan:1281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341546", "EXTRACTSCAN": "20007", "SCANS": "20007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0924000000-101fab9f7e55bcb21aee"}, "peaks": [[50.291801, 12.0], [50.808701, 14.0], [52.9356, 12.0], [53.535301, 11.0], [55.6017, 10.0], [62.989601, 12.0], [75.008202, 19.0], [93.034401, 36.0], [103.965302, 14.0], [107.050003, 22.0], [107.786499, 15.0], [125.097298, 28.0], [135.045197, 999.0], [137.024399, 112.0], [146.037292, 52.0], [153.129501, 16.0], [174.068695, 26.0], [177.091904, 18.0], [239.379303, 17.0], [269.211487, 34.0], [295.133698, 245.0], [295.188995, 23.0], [313.109802, 28.0], [313.144196, 445.0], [313.203308, 72.0], [313.239014, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of lusianthridin (delta mass: 14.028 Da; putative annotation: N/A; putative formula: H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B6:scan:4148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341547", "EXTRACTSCAN": "20008", "SCANS": "20008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016u-0090000000-ee8ae21dc9d28aa1fe67"}, "peaks": [[184.0737, 26.0], [197.085205, 22.0], [198.089005, 122.0], [201.8358, 45.0], [211.936005, 18.0], [212.055496, 45.0], [212.110504, 38.0], [213.065308, 24.0], [213.112396, 380.0], [214.070099, 31.0], [219.846405, 999.0], [225.067596, 55.0], [226.071899, 357.0], [227.079102, 419.0], [228.085999, 60.0], [228.1241, 42.0], [240.089996, 62.0], [241.095093, 586.0], [255.110794, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 99.0203 Da; putative annotation: N/A; putative formula: C6HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run972:scan:1035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341548", "EXTRACTSCAN": "20009", "SCANS": "20009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9350000000-65c1e47a531247bc2d8a"}, "peaks": [[59.013699, 999.0], [60.017101, 145.0], [61.018002, 199.0], [71.013802, 332.0], [72.017303, 47.0], [73.018097, 64.0], [83.014, 32.0], [85.029503, 104.0], [89.024399, 316.0], [90.027702, 79.0], [91.028702, 107.0], [95.014, 70.0], [95.050301, 41.0], [101.024399, 219.0], [102.027802, 52.0], [103.028801, 71.0], [113.024498, 135.0], [115.028801, 60.0], [119.035103, 174.0], [120.038399, 48.0], [121.039299, 77.0], [141.055801, 93.0], [159.066498, 69.0], [173.502808, 57.0], [186.622803, 27.0], [202.078796, 992.0], [202.095901, 209.0], [202.100494, 137.0], [202.107697, 77.0], [308.716888, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 599.5047 Da; putative annotation: N/A; putative formula: C35H70NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.527000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_2_NEG_C18:scan:14174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341549", "EXTRACTSCAN": "20010", "SCANS": "20010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-9888000100-13ad8c2eb95afca74e54"}, "peaks": [[78.9589, 999.0], [78.966904, 26.0], [85.555801, 15.0], [92.239403, 16.0], [96.969597, 55.0], [117.872101, 17.0], [145.968903, 19.0], [152.996307, 126.0], [168.027298, 24.0], [168.043701, 724.0], [169.047104, 59.0], [178.280396, 43.0], [223.002396, 35.0], [224.007004, 19.0], [241.013504, 279.0], [242.016495, 31.0], [255.234802, 258.0], [255.261795, 27.0], [256.238098, 136.0], [259.023804, 23.0], [283.266693, 135.0], [284.270203, 119.0], [285.273804, 36.0], [303.235901, 165.0], [304.239807, 104.0], [305.251099, 292.0], [306.254913, 304.0], [306.289886, 26.0], [307.257599, 130.0], [391.228394, 27.0], [392.234192, 32.0], [414.517609, 16.0], [553.282104, 22.0], [554.291321, 28.0], [798.667175, 180.0], [858.536377, 54.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 631.4188 Da; putative annotation: N/A; putative formula: C35H57N3O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "800.469000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P81:scan:4908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341550", "EXTRACTSCAN": "20011", "SCANS": "20011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfu-0200000900-b0f3f97a4676069d6202"}, "peaks": [[104.424797, 97.0], [128.654404, 97.0], [151.041107, 999.0], [216.796295, 97.0], [480.416687, 97.0], [484.944489, 97.0], [520.959778, 97.0], [564.967896, 97.0], [590.568298, 97.0], [722.45459, 460.0], [740.439392, 421.0], [740.456726, 352.0], [740.460999, 500.0], [741.382324, 500.0], [754.449524, 607.0], [754.480103, 431.0], [755.401306, 586.0], [755.479919, 607.0], [755.536682, 431.0], [765.418091, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341551", "EXTRACTSCAN": "20012", "SCANS": "20012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9680000000-a80b227c866f57e570c4"}, "peaks": [[57.033501, 564.0], [59.012798, 840.0], [71.012802, 222.0], [72.991997, 333.0], [73.028397, 461.0], [75.007599, 146.0], [83.049202, 121.0], [85.028297, 229.0], [87.007599, 988.0], [87.044197, 347.0], [89.023201, 110.0], [97.064796, 360.0], [99.0438, 186.0], [101.023399, 210.0], [109.064796, 132.0], [111.080299, 122.0], [113.023399, 118.0], [113.059601, 239.0], [115.038696, 136.0], [115.075401, 102.0], [123.080399, 130.0], [125.059998, 176.0], [125.096001, 163.0], [127.038902, 162.0], [127.075897, 116.0], [129.054703, 102.0], [137.060104, 113.0], [139.075104, 145.0], [143.070602, 207.0], [149.060104, 247.0], [149.095901, 101.0], [155.070404, 143.0], [156.995407, 101.0], [167.106995, 307.0], [171.102493, 335.0], [199.096603, 145.0], [200.966003, 147.0], [200.986099, 154.0], [211.097107, 345.0], [211.133606, 130.0], [213.076706, 174.0], [213.112396, 163.0], [215.091797, 742.0], [229.108902, 215.0], [229.1436, 107.0], [255.087006, 243.0], [255.123199, 128.0], [273.008789, 203.0], [273.0979, 733.0], [273.134003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 282.1118 Da; putative annotation: N/A; putative formula: C15H14N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_GE6_01_8229:scan:345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341552", "EXTRACTSCAN": "20013", "SCANS": "20013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0902000000-608e4849801d834c5343"}, "peaks": [[142.028702, 313.0], [144.042603, 999.0], [162.053696, 612.0], [188.028397, 764.0], [190.054398, 396.0], [333.194214, 764.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 632.6297 Da; putative annotation: N/A; putative formula: C36H76N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "973.739000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341553", "EXTRACTSCAN": "20014", "SCANS": "20014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-ee7ababef6ccf8056d7b"}, "peaks": [[83.012604, 75.0], [85.028297, 190.0], [85.542198, 65.0], [87.007599, 135.0], [89.023598, 999.0], [95.012497, 155.0], [97.028702, 134.0], [101.023399, 986.0], [109.496597, 57.0], [113.023499, 769.0], [114.026802, 75.0], [119.033699, 293.0], [131.033905, 112.0], [143.033295, 138.0], [150.748398, 68.0], [161.044907, 154.0], [177.550903, 76.0], [179.055206, 224.0], [195.5224, 65.0], [219.292099, 63.0], [221.065201, 116.0], [242.610397, 63.0], [279.033508, 64.0], [305.017487, 88.0], [305.054291, 126.0], [649.632874, 225.0], [699.963928, 85.0], [932.405579, 71.0], [948.236084, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 186.1255 Da; putative annotation: N/A; putative formula: C10H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341554", "EXTRACTSCAN": "20015", "SCANS": "20015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-6904000000-31682d94c25eb082e45b"}, "peaks": [[55.953201, 51.0], [57.033199, 59.0], [59.012501, 285.0], [61.208801, 66.0], [65.304398, 43.0], [69.033203, 80.0], [69.257797, 107.0], [69.261902, 262.0], [71.012398, 301.0], [72.991798, 125.0], [75.0075, 308.0], [85.028297, 288.0], [87.007896, 59.0], [92.4375, 50.0], [96.7771, 120.0], [99.007301, 106.0], [100.7882, 48.0], [111.007004, 70.0], [123.0439, 68.0], [129.017899, 376.0], [139.074905, 226.0], [151.002808, 57.0], [152.0103, 118.0], [152.927094, 48.0], [159.028702, 124.0], [165.054993, 63.0], [166.026505, 51.0], [167.033798, 119.0], [167.9021, 60.0], [177.039093, 351.0], [183.065094, 244.0], [185.117203, 999.0], [199.059097, 57.0], [204.676498, 48.0], [227.055206, 154.0], [319.118103, 231.0], [363.071594, 77.0], [363.110107, 269.0], [363.165588, 847.0], [363.23761, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 260.0302 Da; putative annotation: N/A; putative formula: C10H8N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_delta_20_metabolomics_neg:scan:322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341555", "EXTRACTSCAN": "20016", "SCANS": "20016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9120000000-4950a18eaa67a07b5934"}, "peaks": [[60.123699, 21.0], [66.954102, 24.0], [78.958, 292.0], [96.961502, 30.0], [96.968597, 999.0], [98.705498, 24.0], [137.613998, 23.0], [138.979004, 80.0], [142.897705, 22.0], [150.787506, 21.0], [168.990494, 40.0], [199.001099, 38.0], [259.022888, 312.0], [458.560089, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbic acid (delta mass: 14.0258 Da; putative annotation: N/A; putative formula: H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F2_neg_2:scan:4013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341556", "EXTRACTSCAN": "20017", "SCANS": "20017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0092000000-986feedb95a8e6109fbc"}, "peaks": [[59.563499, 23.0], [73.028603, 25.0], [98.000198, 28.0], [134.695908, 25.0], [162.838806, 47.0], [222.563797, 49.0], [222.588303, 48.0], [228.989105, 73.0], [231.174698, 155.0], [233.190201, 171.0], [244.984695, 49.0], [248.996002, 45.0], [266.987091, 47.0], [277.151703, 18.0], [277.181091, 999.0], [277.207886, 25.0], [303.158112, 59.0], [321.170593, 343.0], [332.980804, 67.0], [353.160309, 48.0], [353.200195, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 238.1933 Da; putative annotation: N/A; putative formula: C15H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:7416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341557", "EXTRACTSCAN": "20018", "SCANS": "20018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-077r-9300100000-0ff11d90a85d70563a9f"}, "peaks": [[50.933998, 185.0], [53.033401, 209.0], [59.012501, 618.0], [61.240398, 202.0], [66.414299, 224.0], [70.051697, 238.0], [71.012497, 540.0], [72.5084, 216.0], [72.991798, 592.0], [75.0075, 790.0], [85.028099, 999.0], [87.007301, 259.0], [89.022903, 283.0], [91.806099, 287.0], [113.022903, 624.0], [122.148102, 257.0], [148.349503, 293.0], [151.304703, 253.0], [160.555298, 269.0], [183.937103, 249.0], [255.196899, 488.0], [431.229095, 782.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 68.0262 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:1476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341558", "EXTRACTSCAN": "20019", "SCANS": "20019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9540000000-c0f8603b77e8e46a7a9e"}, "peaks": [[57.033298, 314.0], [59.012402, 394.0], [69.033203, 625.0], [70.008797, 999.0], [71.012497, 417.0], [72.991699, 367.0], [81.033203, 397.0], [83.012604, 516.0], [85.028099, 297.0], [95.012299, 455.0], [96.778702, 265.0], [96.959, 350.0], [97.028503, 489.0], [99.044296, 374.0], [102.990601, 271.0], [107.049004, 298.0], [109.027802, 293.0], [111.043297, 402.0], [113.023201, 311.0], [123.044601, 299.0], [124.961899, 270.0], [137.058701, 378.0], [140.011093, 371.0], [142.431396, 274.0], [155.0336, 644.0], [199.060593, 316.0], [217.069397, 271.0], [227.747696, 270.0], [243.051697, 260.0], [261.061401, 937.0], [261.097809, 731.0], [261.133789, 445.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 15.0179 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P5F:scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341559", "EXTRACTSCAN": "20020", "SCANS": "20020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-658acb1290816eb8ad26"}, "peaks": [[50.112, 14.0], [75.139099, 16.0], [75.219597, 15.0], [79.781898, 16.0], [81.034103, 49.0], [82.037498, 69.0], [82.116203, 19.0], [86.825104, 15.0], [101.660797, 14.0], [107.013702, 136.0], [107.894997, 15.0], [108.013199, 23.0], [108.016998, 286.0], [125.0243, 25.0], [126.027199, 66.0], [127.828003, 16.0], [140.701904, 18.0], [151.003601, 107.0], [152.000397, 31.0], [152.006805, 367.0], [154.949997, 18.0], [166.026993, 115.0], [167.022095, 34.0], [167.030304, 999.0], [173.456894, 37.0], [173.465897, 33.0], [182.053802, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 118.951 Da; putative annotation: N/A; putative formula: C2H3NO-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.LWS1_neg:scan:1744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341560", "EXTRACTSCAN": "20021", "SCANS": "20021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-db5765831cf689aae383"}, "peaks": [[89.024498, 78.0], [95.015198, 58.0], [121.029999, 79.0], [122.0373, 999.0], [123.044701, 191.0], [125.025703, 131.0], [150.044098, 110.0], [161.045105, 75.0], [164.070999, 90.0], [165.057098, 204.0], [169.014404, 132.0], [192.104202, 262.0], [193.109299, 86.0], [280.981903, 63.0], [282.085297, 226.0], [285.098999, 143.0], [286.108093, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 364.1 Da; putative annotation: N/A; putative formula: C27H12N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341561", "EXTRACTSCAN": "20022", "SCANS": "20022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-5900000000-91c8aede0f6176ac5000"}, "peaks": [[51.6996, 97.0], [56.329102, 87.0], [59.012299, 219.0], [61.986801, 172.0], [67.017403, 118.0], [71.012299, 399.0], [72.710403, 106.0], [83.012199, 359.0], [85.027802, 174.0], [89.022697, 272.0], [91.7976, 121.0], [91.802299, 133.0], [95.012299, 148.0], [101.022697, 335.0], [111.007301, 999.0], [113.023003, 135.0], [115.038696, 126.0], [121.696999, 116.0], [131.033707, 261.0], [139.002396, 885.0], [143.033493, 169.0], [147.237305, 113.0], [163.059906, 450.0], [171.028305, 468.0], [181.361404, 111.0], [181.807999, 124.0], [230.035995, 134.0], [298.35791, 127.0], [349.599213, 115.0], [417.442505, 109.0], [534.272278, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alsterpaullone (delta mass: 27.9872 Da; putative annotation: N/A; putative formula: CHO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079601:100324_neg_micropoll_20:scan:1052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341562", "EXTRACTSCAN": "20023", "SCANS": "20023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-3a7cd5d7bf155c57c274"}, "peaks": [[123.944397, 37.0], [124.995201, 19.0], [149.051895, 11.0], [150.042801, 16.0], [150.919296, 13.0], [166.031601, 11.0], [194.003906, 20.0], [194.964005, 28.0], [220.093903, 15.0], [247.147095, 13.0], [248.066803, 104.0], [274.076508, 119.0], [276.00351, 62.0], [291.044189, 62.0], [292.078613, 999.0], [302.083801, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 324.121 Da; putative annotation: N/A; putative formula: C16H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_C8:scan:765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341563", "EXTRACTSCAN": "20024", "SCANS": "20024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-7901000000-b12c0bf706d797cccc0c"}, "peaks": [[59.0131, 346.0], [62.101898, 150.0], [65.001404, 147.0], [67.370102, 157.0], [71.0131, 271.0], [85.007301, 443.0], [89.0242, 733.0], [90.670799, 165.0], [90.800499, 177.0], [112.120201, 159.0], [116.311401, 183.0], [125.097801, 170.0], [128.769196, 188.0], [130.295303, 180.0], [149.045395, 367.0], [161.061005, 999.0], [167.035706, 204.0], [169.0867, 409.0], [186.600998, 176.0], [187.097107, 166.0], [364.129089, 222.0], [371.818512, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 478.1703 Da; putative annotation: N/A; putative formula: C22H38O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301348_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_2_Neg:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341564", "EXTRACTSCAN": "20025", "SCANS": "20025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9i-9302000000-0d42dfe77c0a4783a55a"}, "peaks": [[55.652302, 195.0], [59.012901, 245.0], [64.614899, 180.0], [71.013, 358.0], [72.9925, 284.0], [78.917999, 647.0], [80.915802, 631.0], [85.028503, 457.0], [87.007896, 999.0], [97.028999, 213.0], [109.429001, 186.0], [113.023697, 640.0], [127.039299, 248.0], [141.577499, 156.0], [175.024002, 269.0], [190.973007, 194.0], [303.132111, 331.0], [303.165497, 402.0], [347.532806, 205.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 338.1497 Da; putative annotation: N/A; putative formula: C14H27O7P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097179_n:scan:1064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341565", "EXTRACTSCAN": "20026", "SCANS": "20026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-6901000000-499f21fefdaa3a0d327d"}, "peaks": [[50.396198, 202.0], [57.032902, 214.0], [59.012299, 999.0], [63.985901, 205.0], [71.012398, 920.0], [72.062698, 225.0], [72.830597, 230.0], [73.028198, 498.0], [75.5868, 225.0], [83.048798, 246.0], [84.112, 236.0], [85.028198, 484.0], [87.043602, 406.0], [89.022797, 287.0], [97.028397, 365.0], [99.006897, 312.0], [99.043198, 281.0], [101.022903, 917.0], [101.173203, 240.0], [104.203003, 226.0], [105.156502, 281.0], [111.044197, 246.0], [113.023003, 758.0], [114.942497, 263.0], [115.038399, 360.0], [116.579399, 227.0], [118.439003, 262.0], [123.0439, 295.0], [125.059097, 304.0], [140.801605, 279.0], [144.931305, 259.0], [151.0392, 291.0], [153.091095, 544.0], [161.045303, 606.0], [169.121902, 267.0], [193.086395, 553.0], [195.066498, 272.0], [197.044693, 741.0], [252.548203, 264.0], [296.725708, 254.0], [310.444611, 258.0], [321.191803, 964.0], [463.223297, 387.0], [499.188904, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 92.0261 Da; putative annotation: HYDROQUINONE; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC3_2:scan:3723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341566", "EXTRACTSCAN": "20027", "SCANS": "20027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5910000000-68146d37a13b6ebdd2a8"}, "peaks": [[52.6548, 16.0], [53.129398, 18.0], [55.0186, 32.0], [57.034401, 29.0], [58.626099, 20.0], [59.013699, 197.0], [71.014, 173.0], [72.993301, 36.0], [75.009102, 96.0], [81.035103, 25.0], [85.030098, 155.0], [87.009499, 64.0], [89.025299, 33.0], [95.014801, 35.0], [99.009804, 65.0], [99.967201, 24.0], [108.023003, 999.0], [108.030502, 41.0], [109.030899, 527.0], [113.026299, 125.0], [123.010201, 31.0], [175.026199, 44.0], [240.009003, 25.0], [285.061615, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 152.0107 Da; putative annotation: Phloroglucinolcarboxylic acid; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:8582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341567", "EXTRACTSCAN": "20028", "SCANS": "20028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0922000000-c2b9c55253f4ada062f2"}, "peaks": [[59.013199, 17.0], [71.013199, 16.0], [83.049797, 82.0], [89.024101, 22.0], [109.029404, 24.0], [113.0243, 13.0], [121.029404, 105.0], [123.008598, 23.0], [124.016197, 15.0], [125.0243, 211.0], [145.029404, 13.0], [147.044998, 31.0], [151.003494, 40.0], [163.039993, 12.0], [167.034897, 21.0], [168.006195, 42.0], [169.014099, 999.0], [170.017502, 76.0], [179.071198, 24.0], [183.029694, 15.0], [193.013702, 28.0], [205.086807, 242.0], [206.090195, 22.0], [211.024704, 153.0], [212.027802, 12.0], [223.024704, 14.0], [241.035095, 63.0], [271.046112, 11.0], [301.056305, 290.0], [302.059601, 34.0], [313.056488, 16.0], [327.123688, 140.0], [328.127197, 29.0], [465.066711, 14.0], [629.187012, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 176.0496 Da; putative annotation: Methyl caffeate CollisionEnergy:102040; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:9029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341568", "EXTRACTSCAN": "20029", "SCANS": "20029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-b0e7f26191449e7ce4f0"}, "peaks": [[59.0135, 90.0], [71.013603, 52.0], [85.029297, 100.0], [99.008698, 47.0], [100.933403, 25.0], [113.0243, 162.0], [113.992401, 20.0], [134.037201, 69.0], [161.024704, 49.0], [173.884094, 27.0], [175.862198, 50.0], [193.051102, 999.0], [252.805496, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 162.0542 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341569", "EXTRACTSCAN": "20030", "SCANS": "20030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-1e8ddbd44183f6d70cd4"}, "peaks": [[59.181801, 281.0], [59.553398, 275.0], [71.013, 388.0], [73.028503, 420.0], [86.399002, 306.0], [101.023399, 620.0], [108.073799, 284.0], [113.023804, 984.0], [114.419998, 358.0], [131.034302, 355.0], [146.025299, 346.0], [151.800201, 306.0], [161.045197, 999.0], [179.057007, 396.0], [272.281799, 322.0], [440.78479, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 93.947 Da; putative annotation: N/A; putative formula: CH3O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S3-0803-NEG:scan:3999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341570", "EXTRACTSCAN": "20031", "SCANS": "20031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7900000000-3e8bb1412f65f0ba8f20"}, "peaks": [[59.013199, 273.0], [71.014603, 200.0], [72.997101, 203.0], [85.033501, 541.0], [87.0121, 442.0], [99.012398, 354.0], [110.942596, 999.0], [113.029198, 375.0], [117.0252, 385.0], [135.047501, 276.0], [175.030807, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 116.0632 Da; putative annotation: N/A; putative formula: C9H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341571", "EXTRACTSCAN": "20032", "SCANS": "20032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9820100000-9fcfcecb1bb791839adc"}, "peaks": [[57.0336, 289.0], [59.012901, 826.0], [69.033798, 213.0], [71.013, 455.0], [72.992401, 859.0], [73.028603, 671.0], [75.008003, 584.0], [81.033798, 272.0], [83.012901, 226.0], [83.049301, 298.0], [85.028702, 892.0], [87.007698, 878.0], [87.043999, 325.0], [88.151199, 215.0], [95.0495, 389.0], [97.028503, 597.0], [99.007401, 279.0], [99.044403, 415.0], [101.023399, 452.0], [107.0495, 287.0], [109.0289, 291.0], [111.044502, 335.0], [113.023598, 475.0], [115.039398, 291.0], [123.044601, 340.0], [125.060097, 408.0], [129.018097, 232.0], [133.065094, 267.0], [137.060303, 522.0], [141.055695, 293.0], [149.060501, 217.0], [151.039505, 335.0], [151.075699, 345.0], [153.054901, 243.0], [153.090805, 224.0], [155.070206, 232.0], [160.842194, 231.0], [162.838699, 476.0], [165.055496, 262.0], [165.091995, 210.0], [179.071106, 319.0], [189.091507, 271.0], [191.071106, 208.0], [205.087296, 477.0], [207.102493, 287.0], [219.460495, 510.0], [219.487793, 814.0], [303.154297, 268.0], [421.153503, 241.0], [457.1716, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 623.1969 Da; putative annotation: N/A; putative formula: C30H34N5O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341572", "EXTRACTSCAN": "20033", "SCANS": "20033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fn9-9832101000-9d1f9aa33eef8345d55a"}, "peaks": [[57.3507, 364.0], [60.347599, 386.0], [71.013, 496.0], [81.074799, 404.0], [85.934097, 374.0], [88.667801, 353.0], [89.023903, 443.0], [90.244598, 362.0], [101.023201, 999.0], [113.023201, 578.0], [128.034393, 770.0], [131.033798, 581.0], [221.129196, 690.0], [282.034698, 481.0], [306.188812, 452.0], [394.629303, 424.0], [472.128113, 414.0], [616.532471, 507.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341573", "EXTRACTSCAN": "20034", "SCANS": "20034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9121000000-74ffee6c68d9a21a2e3e"}, "peaks": [[59.0126, 142.0], [59.029301, 95.0], [69.637001, 425.0], [71.012398, 155.0], [89.023102, 999.0], [94.038002, 86.0], [99.924599, 154.0], [101.022598, 129.0], [115.000198, 89.0], [118.996002, 81.0], [208.238907, 86.0], [221.065002, 122.0], [224.947296, 93.0], [247.157501, 85.0], [267.388397, 79.0], [280.856689, 88.0], [285.360687, 81.0], [387.002014, 197.0], [391.804993, 91.0], [412.8255, 200.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 387.1742 Da; putative annotation: N/A; putative formula: C14H29NO11)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:6657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341574", "EXTRACTSCAN": "20035", "SCANS": "20035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-dbafa94f2b1d87986c7e"}, "peaks": [[55.018501, 81.0], [59.013199, 74.0], [59.013401, 107.0], [59.013599, 96.0], [69.034103, 103.0], [69.034401, 135.0], [69.034698, 104.0], [71.012703, 106.0], [71.013, 340.0], [71.013298, 666.0], [71.013496, 999.0], [71.013802, 949.0], [71.014099, 595.0], [71.014397, 268.0], [72.992897, 85.0], [73.028801, 107.0], [73.029099, 183.0], [73.029404, 236.0], [73.029602, 183.0], [73.0299, 106.0], [83.013199, 96.0], [83.013603, 158.0], [83.014, 179.0], [83.014297, 123.0], [85.028999, 100.0], [85.029404, 155.0], [85.029701, 156.0], [85.030098, 100.0], [87.008698, 87.0], [87.009102, 70.0], [97.028397, 90.0], [97.028801, 187.0], [97.029297, 291.0], [97.029701, 290.0], [97.030197, 186.0], [97.030602, 89.0], [101.022903, 75.0], [101.023399, 234.0], [101.023903, 411.0], [101.024399, 550.0], [101.024902, 442.0], [101.025299, 262.0], [101.025803, 92.0], [113.024002, 84.0], [113.024597, 99.0], [161.043701, 126.0], [161.044693, 221.0], [161.045593, 295.0], [161.0466, 237.0], [161.047607, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 522.1833 Da; putative annotation: N/A; putative formula: C29H34N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:5168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341575", "EXTRACTSCAN": "20036", "SCANS": "20036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mrj-2657938400-8b167bc01eb6ba29ce4a"}, "peaks": [[78.959503, 101.0], [96.957497, 504.0], [113.0205, 86.0], [143.025497, 202.0], [161.042694, 403.0], [170.334702, 86.0], [179.058807, 101.0], [183.0849, 86.0], [187.003906, 86.0], [193.034393, 86.0], [195.048904, 202.0], [199.009995, 101.0], [221.066605, 101.0], [241.007202, 86.0], [259.019287, 504.0], [271.029907, 101.0], [277.034393, 202.0], [283.478394, 86.0], [289.028015, 101.0], [292.976501, 86.0], [301.024506, 101.0], [319.052307, 562.0], [341.104614, 202.0], [361.060089, 202.0], [379.064209, 687.0], [421.094208, 101.0], [437.319611, 86.0], [437.71051, 86.0], [439.093597, 999.0], [441.674103, 86.0], [463.068512, 101.0], [469.088013, 86.0], [481.095703, 202.0], [485.736786, 86.0], [489.311493, 86.0], [499.115387, 86.0], [523.108215, 101.0], [541.132385, 202.0], [559.116211, 202.0], [562.230896, 86.0], [563.047729, 86.0], [601.150696, 975.0], [643.157227, 403.0], [659.122498, 86.0], [661.169922, 303.0], [674.969421, 86.0], [697.069092, 86.0], [721.17688, 744.0], [721.350586, 86.0], [781.348694, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-O-methylhirsutanonol (delta mass: 176.0315 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:9174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341576", "EXTRACTSCAN": "20037", "SCANS": "20037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9737000000-77b647b8992ded932e9a"}, "peaks": [[51.3559, 157.0], [53.586498, 131.0], [59.013, 259.0], [59.693199, 150.0], [59.920502, 144.0], [60.3568, 126.0], [61.046501, 136.0], [65.9478, 135.0], [71.013, 160.0], [76.564499, 156.0], [81.859901, 163.0], [83.049599, 332.0], [85.017502, 167.0], [89.023903, 837.0], [89.936996, 142.0], [90.327003, 143.0], [91.912697, 159.0], [96.462097, 145.0], [109.029404, 575.0], [112.985497, 735.0], [121.029404, 419.0], [123.045097, 197.0], [144.064697, 160.0], [147.045197, 431.0], [169.013794, 190.0], [189.055405, 214.0], [205.086899, 481.0], [213.8237, 168.0], [219.101898, 191.0], [231.065704, 230.0], [247.026001, 214.0], [311.094299, 210.0], [326.115601, 341.0], [341.140411, 529.0], [372.07019, 175.0], [375.345886, 203.0], [383.400391, 187.0], [385.128815, 999.0], [386.133209, 343.0], [491.967407, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 330.1473 Da; putative annotation: N/A; putative formula: C12H22N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341577", "EXTRACTSCAN": "20038", "SCANS": "20038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9820010000-e56db535b7c40e107706"}, "peaks": [[57.033501, 276.0], [59.012798, 512.0], [69.033302, 201.0], [71.012802, 256.0], [72.992302, 676.0], [73.028503, 818.0], [75.007698, 373.0], [78.917801, 196.0], [81.033302, 202.0], [83.012703, 260.0], [83.049202, 230.0], [85.028702, 394.0], [87.0075, 375.0], [95.013, 164.0], [97.028397, 569.0], [99.007896, 223.0], [99.0438, 221.0], [101.023598, 247.0], [109.028503, 199.0], [109.064796, 299.0], [111.008003, 238.0], [111.044098, 329.0], [113.023003, 243.0], [115.038498, 187.0], [116.927299, 183.0], [119.048798, 161.0], [123.0439, 408.0], [125.023499, 255.0], [125.059998, 272.0], [128.053299, 162.0], [135.080399, 169.0], [137.059006, 160.0], [139.039001, 320.0], [141.055099, 191.0], [149.0961, 167.0], [151.038498, 224.0], [151.076202, 164.0], [153.055405, 211.0], [161.059906, 191.0], [177.054703, 217.0], [177.091904, 172.0], [179.070297, 180.0], [181.049103, 168.0], [220.070999, 903.0], [283.134399, 233.0], [287.130707, 180.0], [289.110504, 165.0], [329.140686, 203.0], [461.191315, 169.0], [523.19458, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_060:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341578", "EXTRACTSCAN": "20039", "SCANS": "20039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9800000000-f00c276cf0e479406b1c"}, "peaks": [[57.0336, 818.0], [59.012699, 999.0], [71.013298, 524.0], [72.992203, 798.0], [73.028503, 462.0], [75.0075, 477.0], [83.049202, 549.0], [85.028198, 868.0], [87.007599, 695.0], [95.049599, 588.0], [99.007202, 442.0], [99.044296, 405.0], [101.022301, 359.0], [107.049896, 382.0], [109.064499, 510.0], [111.043098, 444.0], [111.080101, 635.0], [121.064499, 404.0], [123.044502, 337.0], [125.059502, 590.0], [127.0383, 358.0], [135.080795, 320.0], [137.060303, 542.0], [137.095795, 921.0], [159.062195, 311.0], [163.076401, 459.0], [181.085007, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 542.2226 Da; putative annotation: N/A; putative formula: C23H34N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341579", "EXTRACTSCAN": "20040", "SCANS": "20040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kft-7900000000-e1895ef96eaf420ac30c"}, "peaks": [[59.012901, 800.0], [60.943501, 63.0], [71.012802, 217.0], [73.028503, 626.0], [74.609497, 68.0], [75.805199, 58.0], [83.0131, 91.0], [83.958504, 56.0], [85.028503, 490.0], [89.023804, 76.0], [91.515099, 60.0], [101.023499, 999.0], [102.027802, 67.0], [103.0382, 66.0], [113.024101, 56.0], [115.0392, 91.0], [125.023598, 128.0], [127.039299, 263.0], [138.496002, 65.0], [145.049896, 961.0], [150.406006, 69.0], [181.750595, 71.0], [185.190094, 63.0], [187.0634, 75.0], [224.962997, 71.0], [278.30011, 64.0], [299.257904, 67.0], [495.210999, 152.0], [546.223328, 76.0], [676.227173, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 117.4381 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:3504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341580", "EXTRACTSCAN": "20041", "SCANS": "20041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-dc17709b59a650b11ba2"}, "peaks": [[58.0285, 17.0], [74.0233, 31.0], [79.955803, 22.0], [84.043999, 28.0], [98.0233, 14.0], [101.070503, 56.0], [109.0392, 92.0], [116.926903, 21.0], [125.034203, 49.0], [126.054703, 13.0], [127.049896, 362.0], [128.033997, 115.0], [128.053299, 28.0], [128.106506, 65.0], [134.045593, 31.0], [135.029999, 32.0], [143.044998, 16.0], [145.060501, 999.0], [146.064606, 44.0], [155.0811, 11.0], [163.062805, 75.0], [178.086304, 38.0], [195.149994, 37.0], [196.098099, 28.0], [199.107697, 14.0], [214.912796, 18.0], [219.844604, 20.0], [233.095993, 20.0], [240.9104, 11.0], [255.135605, 41.0], [257.151215, 42.0], [258.921112, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 141.8646 Da; putative annotation: N/A; putative formula: H-2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_Top10_NEG:scan:2982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341581", "EXTRACTSCAN": "20042", "SCANS": "20042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7930000000-91eb876172ea0fbfaaf2"}, "peaks": [[56.9944, 265.0], [56.994801, 478.0], [56.995201, 665.0], [56.995602, 563.0], [56.996101, 334.0], [59.9841, 280.0], [59.984501, 465.0], [59.984901, 568.0], [59.985401, 419.0], [59.985802, 232.0], [71.0131, 330.0], [71.013603, 422.0], [71.014198, 322.0], [72.992203, 375.0], [72.992699, 532.0], [72.993301, 460.0], [72.993896, 275.0], [85.028603, 226.0], [85.029404, 312.0], [85.030098, 257.0], [103.022697, 229.0], [113.0233, 361.0], [113.024498, 513.0], [113.025597, 443.0], [113.026703, 266.0], [159.009293, 438.0], [159.0112, 696.0], [159.013107, 717.0], [159.014999, 468.0], [159.016907, 232.0], [188.934601, 455.0], [188.937103, 783.0], [188.939606, 999.0], [188.942001, 757.0], [188.944504, 433.0], [193.032104, 292.0], [193.034607, 445.0], [193.037201, 427.0], [193.039703, 267.0], [206.947403, 330.0], [206.950195, 411.0], [206.953094, 307.0], [294.89621, 426.0], [294.901001, 674.0], [294.905792, 697.0], [294.910614, 457.0], [294.915405, 225.0], [312.908691, 262.0], [312.91391, 343.0], [312.919189, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Gln (delta mass: 225.0749 Da; putative annotation: N/A; putative formula: C9H11N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Arabidopsis-5-455-4-R_IR02__023:scan:5394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341582", "EXTRACTSCAN": "20043", "SCANS": "20043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2490000000-0689d436f9e224393af5"}, "peaks": [[54.811501, 17.0], [56.367401, 19.0], [57.503899, 17.0], [76.593903, 17.0], [96.0075, 238.0], [113.034103, 210.0], [127.049896, 133.0], [128.033997, 126.0], [137.380096, 22.0], [137.971893, 21.0], [145.060593, 51.0], [170.282104, 20.0], [171.076401, 93.0], [206.056595, 36.0], [224.067307, 187.0], [242.077896, 999.0], [419.824097, 25.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 352.1886 Da; putative annotation: N/A; putative formula: C19H28O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_D5:scan:1122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341583", "EXTRACTSCAN": "20044", "SCANS": "20044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-1980000000-6362c9acab830fabf72d"}, "peaks": [[59.0131, 51.0], [61.4599, 16.0], [68.091003, 17.0], [71.013298, 47.0], [85.028999, 28.0], [89.024101, 41.0], [101.024597, 27.0], [113.024498, 26.0], [114.906799, 17.0], [121.029503, 52.0], [137.024307, 42.0], [137.096893, 35.0], [138.032501, 40.0], [151.079102, 18.0], [153.055405, 161.0], [174.609695, 19.0], [181.014801, 47.0], [182.0224, 72.0], [183.030106, 59.0], [196.037994, 38.0], [197.0457, 999.0], [211.0616, 163.0], [221.676407, 18.0], [224.033401, 40.0], [225.042603, 36.0], [239.056305, 866.0], [269.066895, 159.0], [285.062195, 30.0], [292.25, 18.0], [293.066193, 18.0], [299.077515, 288.0], [359.102905, 25.0], [373.874908, 18.0], [464.4729, 18.0], [549.233887, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Glu (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:2643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341584", "EXTRACTSCAN": "20045", "SCANS": "20045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5900000000-1be7a0d364f61f52db3e"}, "peaks": [[58.0294, 174.0], [59.013199, 153.0], [59.013401, 232.0], [59.013599, 218.0], [73.039902, 229.0], [73.040199, 404.0], [73.040497, 542.0], [73.040802, 438.0], [73.0411, 258.0], [74.023903, 194.0], [74.0242, 372.0], [74.024498, 540.0], [74.024803, 475.0], [74.025101, 287.0], [84.0448, 178.0], [84.045197, 296.0], [84.045601, 345.0], [84.045898, 243.0], [98.023903, 230.0], [98.024399, 384.0], [98.024902, 453.0], [98.025299, 321.0], [98.025803, 171.0], [102.054802, 307.0], [102.055298, 640.0], [102.055801, 995.0], [102.056297, 999.0], [102.056801, 645.0], [102.057297, 312.0], [115.086304, 229.0], [115.086899, 440.0], [115.087502, 643.0], [115.088097, 578.0], [115.088699, 351.0], [116.034698, 263.0], [116.035301, 351.0], [116.035896, 277.0], [116.036499, 161.0], [128.033798, 260.0], [128.0345, 505.0], [128.035095, 749.0], [128.035797, 700.0], [128.036499, 437.0], [128.037201, 193.0], [146.044693, 259.0], [146.045502, 410.0], [146.046402, 424.0], [146.047195, 276.0], [167.046097, 185.0], [167.047104, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 340.2644 Da; putative annotation: N/A; putative formula: C19H37N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_3_NEG_C18:scan:10459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341585", "EXTRACTSCAN": "20046", "SCANS": "20046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vr-9301040000-ec51c08dee1eba82b693"}, "peaks": [[53.877998, 117.0], [57.034401, 126.0], [59.013599, 167.0], [68.914597, 96.0], [71.438698, 100.0], [72.992996, 150.0], [75.0084, 513.0], [85.029297, 496.0], [87.0084, 133.0], [99.008797, 116.0], [100.933601, 98.0], [113.024101, 392.0], [137.073807, 93.0], [174.688202, 117.0], [213.084503, 104.0], [246.463196, 102.0], [310.445892, 118.0], [339.255493, 325.0], [515.294189, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 310.2142 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:11376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341586", "EXTRACTSCAN": "20047", "SCANS": "20047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-6911000000-1f7290f3aae3e70d8da4"}, "peaks": [[53.360001, 247.0], [59.013, 960.0], [62.917099, 239.0], [69.6464, 242.0], [71.0131, 811.0], [71.844704, 249.0], [71.957703, 212.0], [77.118401, 280.0], [81.172203, 237.0], [81.755798, 249.0], [85.0289, 270.0], [89.023903, 986.0], [91.913696, 415.0], [95.050102, 321.0], [101.024101, 838.0], [103.492996, 323.0], [107.1521, 245.0], [108.384804, 276.0], [110.8461, 274.0], [110.920403, 340.0], [111.044998, 272.0], [112.609299, 263.0], [112.985298, 364.0], [113.0243, 420.0], [119.034798, 421.0], [122.846603, 292.0], [125.0243, 766.0], [145.706207, 370.0], [163.874802, 278.0], [169.014206, 426.0], [171.102295, 467.0], [171.943695, 332.0], [183.139099, 460.0], [184.850998, 296.0], [222.696396, 278.0], [250.687607, 293.0], [259.963715, 301.0], [327.217712, 999.0], [336.008301, 349.0], [567.00238, 402.0], [614.696472, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 506.4646 Da; putative annotation: N/A; putative formula: C25H54N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S067:scan:1597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341587", "EXTRACTSCAN": "20048", "SCANS": "20048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdi-0912604000-4d107dba83ccfab4d5cf"}, "peaks": [[101.0214, 310.0], [113.025803, 522.0], [131.031097, 119.0], [157.014206, 65.0], [175.022705, 137.0], [193.031998, 216.0], [193.040207, 72.0], [282.027496, 174.0], [370.827515, 399.0], [458.064514, 999.0], [476.07901, 113.0], [666.556885, 268.0], [667.146118, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rubranoside A (delta mass: 144.0409 Da; putative annotation: N/A; putative formula: C10H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-29_NEG:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341588", "EXTRACTSCAN": "20049", "SCANS": "20049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0001900000-6f745ae89c1ebee75a4c"}, "peaks": [[265.147003, 34.0], [277.124207, 15.0], [295.131287, 29.0], [313.144196, 175.0], [315.15979, 33.0], [325.145691, 12.0], [457.184204, 315.0], [475.197601, 999.0], [476.203613, 13.0], [477.216095, 35.0], [517.208618, 62.0], [637.253723, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-carboxypropanoylamino)hexanoic acid CollisionEnergy:102040 (delta mass: 27.9944 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341589", "EXTRACTSCAN": "20050", "SCANS": "20050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1950000000-50dd2a125b076094faf2"}, "peaks": [[72.044403, 21.0], [74.023102, 43.0], [81.020203, 22.0], [82.028198, 140.0], [83.012398, 68.0], [98.023102, 150.0], [100.039001, 34.0], [109.039703, 20.0], [111.031502, 20.0], [113.599602, 18.0], [116.070099, 67.0], [122.117401, 19.0], [127.002602, 55.0], [127.013496, 58.0], [128.034195, 20.0], [130.085907, 999.0], [136.536896, 21.0], [140.070801, 75.0], [140.106995, 21.0], [142.122803, 46.0], [143.117599, 45.0], [152.070496, 42.0], [152.106903, 214.0], [153.967804, 21.0], [168.101898, 138.0], [177.730392, 23.0], [196.097107, 225.0], [212.092194, 748.0], [214.067596, 18.0], [214.107101, 29.0], [217.081802, 20.0], [240.087296, 324.0], [258.105499, 68.0], [258.135712, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 90.0257 Da; putative annotation: N/A; putative formula: C2H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:1037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341590", "EXTRACTSCAN": "20051", "SCANS": "20051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-7900400000-5e0643c2ec8bf5a0fc80"}, "peaks": [[55.0182, 18.0], [57.033798, 22.0], [58.005402, 62.0], [59.013199, 873.0], [71.013397, 414.0], [72.992599, 87.0], [73.029198, 16.0], [83.013496, 48.0], [85.029297, 145.0], [87.008598, 31.0], [89.0187, 14.0], [89.0242, 271.0], [95.013802, 35.0], [98.103203, 10.0], [98.612701, 11.0], [99.008598, 18.0], [101.024498, 239.0], [101.060699, 20.0], [113.024498, 131.0], [117.034599, 24.0], [119.035004, 156.0], [121.8815, 11.0], [125.871902, 11.0], [131.035202, 14.0], [132.022202, 17.0], [133.029495, 521.0], [134.037704, 17.0], [135.045197, 149.0], [143.035095, 30.0], [145.029404, 43.0], [149.045395, 19.0], [161.024506, 999.0], [161.043701, 54.0], [176.047699, 19.0], [179.035797, 86.0], [179.055603, 73.0], [194.058304, 33.0], [209.081406, 100.0], [269.174713, 65.0], [340.489807, 12.0], [388.884094, 12.0], [431.046997, 16.0], [431.134399, 616.0], [431.228394, 760.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 442.1751 Da; putative annotation: N/A; putative formula: C24H22N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_08_T10_NEG:scan:1705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341591", "EXTRACTSCAN": "20052", "SCANS": "20052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-4900000000-8cc33b826212d7a2beaa"}, "peaks": [[59.013302, 139.0], [71.012199, 168.0], [71.012802, 315.0], [71.013397, 454.0], [71.013901, 403.0], [71.014503, 248.0], [72.991302, 127.0], [72.991898, 267.0], [72.9925, 417.0], [72.993103, 422.0], [72.993698, 274.0], [72.994301, 134.0], [85.027496, 168.0], [85.028297, 348.0], [85.028999, 539.0], [85.0298, 537.0], [85.030502, 346.0], [85.031303, 168.0], [95.013603, 136.0], [113.0215, 292.0], [113.022598, 623.0], [113.023804, 977.0], [113.024902, 999.0], [113.0261, 653.0], [113.027199, 324.0], [121.027199, 157.0], [121.028397, 262.0], [121.029701, 308.0], [121.030899, 221.0], [121.032204, 121.0], [127.050301, 189.0], [127.051598, 213.0], [127.053001, 147.0], [145.058395, 309.0], [145.060104, 540.0], [145.061798, 715.0], [145.0634, 569.0], [145.065094, 336.0], [175.023895, 161.0], [175.026093, 156.0], [193.028198, 181.0], [193.030701, 457.0], [193.033295, 757.0], [193.035797, 884.0], [193.038406, 631.0], [193.040894, 346.0], [263.097107, 145.0], [263.101105, 231.0], [263.105194, 241.0], [263.109192, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 394.2754 Da; putative annotation: N/A; putative formula: C22H39N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:4019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341592", "EXTRACTSCAN": "20053", "SCANS": "20053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3569500000-95e5e7156a70844f4352"}, "peaks": [[59.009899, 12.0], [59.012402, 394.0], [134.036194, 48.0], [135.044098, 151.0], [149.059799, 474.0], [175.039307, 23.0], [263.141296, 14.0], [274.097809, 26.0], [289.120605, 732.0], [290.123413, 16.0], [311.223907, 12.0], [315.23349, 26.0], [333.24469, 70.0], [377.233795, 20.0], [393.266205, 999.0], [409.260712, 206.0], [424.166595, 10.0], [439.188904, 485.0], [440.191803, 11.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 86.0005 Da; putative annotation: N/A; putative formula: C3H2O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_3:scan:557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341593", "EXTRACTSCAN": "20054", "SCANS": "20054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-2920000000-238120e6f8929c3119e8"}, "peaks": [[59.0135, 268.0], [83.052399, 212.0], [87.011497, 271.0], [111.047203, 245.0], [123.0495, 773.0], [137.028, 680.0], [139.035797, 137.0], [149.027893, 142.0], [151.040497, 999.0], [193.048706, 323.0], [255.052307, 371.0], [255.081406, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 119.0315 Da; putative annotation: N/A; putative formula: C4H10NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_86LM_GW-11047-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run163:scan:1078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341594", "EXTRACTSCAN": "20055", "SCANS": "20055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2390000000-903febb739c9a41cb636"}, "peaks": [[59.013699, 149.0], [60.678001, 21.0], [64.9608, 21.0], [65.6689, 22.0], [66.309097, 21.0], [71.013901, 61.0], [75.480797, 20.0], [83.0056, 25.0], [89.0243, 138.0], [101.024399, 83.0], [111.613998, 21.0], [113.024498, 69.0], [119.035301, 61.0], [141.055801, 24.0], [143.060699, 25.0], [143.071594, 38.0], [159.066803, 53.0], [160.069702, 33.0], [161.046005, 55.0], [161.071503, 48.0], [173.503098, 47.0], [176.835297, 25.0], [179.056503, 53.0], [192.464706, 23.0], [202.078796, 999.0], [202.089706, 14.0], [202.095795, 250.0], [202.100494, 149.0], [211.785706, 25.0], [262.708801, 22.0], [277.129303, 397.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 548.3112 Da; putative annotation: N/A; putative formula: C38H44OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341595", "EXTRACTSCAN": "20056", "SCANS": "20056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-6910201000-5b6fefec58c482d3bc74"}, "peaks": [[50.989498, 36.0], [57.033901, 34.0], [59.013, 484.0], [69.033897, 41.0], [71.013298, 184.0], [72.9925, 33.0], [73.0289, 251.0], [73.516502, 27.0], [76.020897, 39.0], [85.028999, 184.0], [86.000504, 120.0], [87.008202, 286.0], [87.044601, 64.0], [87.772499, 39.0], [89.024101, 96.0], [94.181503, 41.0], [101.0242, 161.0], [103.039902, 85.0], [115.039902, 193.0], [124.921204, 35.0], [127.039803, 85.0], [127.113197, 51.0], [131.034698, 277.0], [143.034897, 364.0], [145.050797, 114.0], [148.617401, 41.0], [151.149307, 43.0], [163.061096, 222.0], [169.123306, 999.0], [195.138901, 134.0], [205.071304, 386.0], [233.066895, 108.0], [247.082703, 83.0], [479.249298, 731.0], [675.395203, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 615.5069 Da; putative annotation: N/A; putative formula: C35H69NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341596", "EXTRACTSCAN": "20057", "SCANS": "20057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-7390700000-1736f7d8025c3b0eb61e"}, "peaks": [[54.061699, 11.0], [57.0336, 11.0], [59.0103, 16.0], [59.0131, 316.0], [59.015999, 14.0], [62.685398, 13.0], [69.033897, 19.0], [71.013199, 231.0], [72.044899, 18.0], [72.992401, 17.0], [73.0289, 43.0], [83.013199, 18.0], [85.028999, 142.0], [89.024101, 167.0], [94.798103, 15.0], [95.384903, 14.0], [97.029404, 16.0], [98.060898, 28.0], [101.0243, 84.0], [102.055702, 22.0], [109.029503, 43.0], [114.0569, 21.0], [140.070801, 69.0], [194.103195, 290.0], [227.178604, 28.0], [227.201508, 583.0], [240.233093, 571.0], [282.244507, 38.0], [294.24411, 40.0], [312.255005, 15.0], [326.270508, 64.0], [386.290497, 51.0], [404.301514, 999.0], [429.999115, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 366.3495 Da; putative annotation: N/A; putative formula: C24H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "748.485000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:2709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341597", "EXTRACTSCAN": "20058", "SCANS": "20058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9600000100-f403d37e01f6596c377c"}, "peaks": [[59.012402, 999.0], [63.604099, 92.0], [65.590302, 94.0], [71.012398, 651.0], [71.857903, 101.0], [74.668404, 116.0], [87.037102, 116.0], [87.390404, 101.0], [87.433998, 101.0], [89.022903, 987.0], [94.083702, 112.0], [101.023102, 951.0], [113.023102, 541.0], [115.038696, 129.0], [119.0336, 447.0], [126.733704, 108.0], [179.055496, 119.0], [183.575897, 133.0], [184.060898, 249.0], [232.571503, 117.0], [381.774292, 135.0], [383.350403, 248.0], [438.395386, 373.0], [702.480774, 288.0], [731.378113, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 196.1257 Da; putative annotation: N/A; putative formula: C15H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_081:scan:3270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341598", "EXTRACTSCAN": "20059", "SCANS": "20059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000000-4aae5b0e50cd25505ce5"}, "peaks": [[57.033401, 610.0], [59.012699, 999.0], [69.033501, 184.0], [71.012901, 176.0], [72.991501, 329.0], [73.028397, 326.0], [80.963997, 131.0], [83.049202, 191.0], [85.028503, 273.0], [87.007401, 427.0], [87.0438, 248.0], [88.024902, 151.0], [95.049202, 302.0], [96.959099, 278.0], [97.028702, 126.0], [97.064796, 190.0], [99.044403, 250.0], [107.0485, 155.0], [109.063904, 186.0], [111.043602, 259.0], [113.022903, 194.0], [113.058601, 143.0], [116.926399, 270.0], [121.064301, 154.0], [123.079697, 130.0], [125.059097, 259.0], [126.903297, 123.0], [127.038696, 145.0], [129.145096, 122.0], [129.659607, 119.0], [135.080704, 147.0], [137.059097, 175.0], [137.095993, 188.0], [139.074905, 134.0], [149.096893, 150.0], [151.072006, 121.0], [165.088501, 170.0], [213.126602, 225.0], [283.161896, 200.0], [301.171112, 156.0], [345.194092, 151.0], [389.184692, 126.0], [433.153992, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 112.0524 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097180_n:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341599", "EXTRACTSCAN": "20060", "SCANS": "20060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-8912000000-34c2ca26bc4c5b23fa19"}, "peaks": [[59.012402, 389.0], [60.454201, 94.0], [69.032997, 138.0], [71.012299, 376.0], [72.991699, 596.0], [73.028, 260.0], [75.007301, 156.0], [78.957703, 129.0], [81.032997, 106.0], [83.012299, 212.0], [85.028, 297.0], [87.007401, 313.0], [95.012802, 140.0], [96.953499, 121.0], [96.958801, 859.0], [97.028198, 267.0], [99.007301, 197.0], [99.043602, 337.0], [101.023102, 294.0], [109.028503, 122.0], [111.007698, 208.0], [111.0439, 250.0], [113.023102, 240.0], [113.059601, 147.0], [115.002403, 114.0], [115.038803, 157.0], [121.243103, 99.0], [123.044197, 142.0], [125.023201, 374.0], [127.038803, 246.0], [129.018204, 180.0], [133.012802, 164.0], [138.252502, 114.0], [139.038605, 221.0], [141.054001, 117.0], [143.033997, 142.0], [146.960297, 217.0], [147.029404, 127.0], [152.915802, 104.0], [157.012802, 143.0], [159.0289, 201.0], [167.0345, 178.0], [174.955002, 363.0], [181.0495, 141.0], [185.0448, 323.0], [201.039902, 458.0], [219.049301, 134.0], [243.032104, 138.0], [305.053986, 270.0], [305.088409, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dicloran (delta mass: 67.996 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.954000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201904_SW_2026_neg:scan:599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341600", "EXTRACTSCAN": "20061", "SCANS": "20061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-2960000000-631238a7df84a93228dd"}, "peaks": [[59.040199, 19.0], [66.803802, 22.0], [66.872803, 19.0], [68.141899, 18.0], [70.556503, 17.0], [70.805397, 19.0], [71.000801, 22.0], [74.202797, 22.0], [74.333702, 18.0], [75.008499, 245.0], [75.757301, 21.0], [102.005699, 18.0], [105.889999, 18.0], [110.940598, 35.0], [130.943604, 39.0], [142.983704, 32.0], [146.960999, 90.0], [148.9767, 23.0], [158.9543, 33.0], [158.961105, 390.0], [160.966705, 35.0], [174.955902, 89.0], [176.971603, 815.0], [190.987396, 20.0], [204.507004, 23.0], [204.956894, 109.0], [204.966507, 999.0], [240.566299, 21.0], [244.902298, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4S)-4-Amino-5-hydroxypentanoic acid (delta mass: 42.0112 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_I_MSMS:scan:81", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341601", "EXTRACTSCAN": "20062", "SCANS": "20062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-05e8e3b69384cc6148b8"}, "peaks": [[86.060898, 55.0], [87.008499, 11.0], [111.056801, 15.0], [112.040901, 19.0], [112.077301, 11.0], [128.072296, 15.0], [128.083496, 25.0], [130.087906, 571.0], [132.0672, 999.0], [156.0672, 712.0], [157.062393, 53.0], [174.078003, 372.0], [174.088898, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 188.051 Da; putative annotation: N/A; putative formula: C8H12O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:58:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341602", "EXTRACTSCAN": "20063", "SCANS": "20063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-5910040000-19806eace4eddf59d035"}, "peaks": [[71.014, 369.0], [72.9935, 60.0], [80.055099, 47.0], [85.010696, 185.0], [85.030098, 114.0], [87.046204, 53.0], [89.0252, 201.0], [90.784897, 42.0], [96.045601, 41.0], [97.030296, 68.0], [97.586098, 52.0], [101.025597, 311.0], [113.025803, 508.0], [115.021896, 87.0], [125.025299, 112.0], [127.021202, 72.0], [145.031403, 112.0], [157.030502, 251.0], [169.029495, 86.0], [187.0401, 400.0], [194.803207, 51.0], [205.051697, 262.0], [211.0625, 46.0], [221.066605, 52.0], [282.807892, 58.0], [469.139404, 59.0], [529.161377, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 204.0542 Da; putative annotation: N/A; putative formula: C3H8N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341603", "EXTRACTSCAN": "20064", "SCANS": "20064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07or-9813000000-f4e51e58a8edbff57c75"}, "peaks": [[57.0336, 231.0], [59.012798, 964.0], [69.033401, 198.0], [71.012703, 297.0], [72.991997, 380.0], [73.028503, 589.0], [75.0075, 378.0], [81.033401, 346.0], [83.012802, 178.0], [83.049004, 155.0], [85.028702, 522.0], [87.007698, 298.0], [87.044098, 243.0], [89.023003, 132.0], [95.049004, 172.0], [97.028397, 287.0], [99.007797, 234.0], [99.044098, 684.0], [101.023201, 352.0], [109.028503, 157.0], [110.023399, 136.0], [111.044296, 175.0], [112.039101, 136.0], [112.984703, 296.0], [113.0233, 327.0], [115.0392, 211.0], [123.044197, 341.0], [124.039299, 308.0], [125.023499, 156.0], [125.059998, 132.0], [127.038902, 300.0], [131.034103, 163.0], [137.059998, 173.0], [138.054794, 276.0], [139.038895, 176.0], [141.055099, 334.0], [143.034302, 153.0], [145.048904, 140.0], [163.060806, 867.0], [165.054199, 174.0], [173.097, 133.0], [217.122498, 139.0], [220.010193, 601.0], [291.099091, 151.0], [303.155792, 156.0], [305.110901, 234.0], [321.106812, 126.0], [323.116302, 203.0], [367.107391, 999.0], [367.146515, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 281.1184 Da; putative annotation: N/A; putative formula: C14H20NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341604", "EXTRACTSCAN": "20065", "SCANS": "20065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7910000000-5bbaf1767fe98b428e35"}, "peaks": [[59.015301, 516.0], [71.013802, 452.0], [89.021797, 760.0], [90.0289, 509.0], [101.027702, 405.0], [113.022003, 999.0], [161.042404, 852.0], [162.045593, 513.0], [251.118301, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 35.0484 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:5362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341605", "EXTRACTSCAN": "20066", "SCANS": "20066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0659000000-e52a0eb2e5ade34d89af"}, "peaks": [[91.054497, 55.0], [96.004898, 21.0], [98.023399, 22.0], [103.056503, 25.0], [113.071899, 23.0], [114.016296, 23.0], [114.056396, 61.0], [115.088402, 56.0], [116.050797, 30.0], [116.070999, 47.0], [118.068398, 54.0], [125.106003, 37.0], [126.059502, 25.0], [131.039597, 25.0], [141.062805, 36.0], [143.077896, 20.0], [147.044907, 212.0], [151.089798, 37.0], [152.067993, 138.0], [153.070099, 54.0], [164.072098, 325.0], [169.092102, 68.0], [195.076797, 61.0], [195.552399, 23.0], [199.067398, 39.0], [200.067307, 62.0], [219.148605, 118.0], [238.106293, 110.0], [245.125305, 51.0], [256.086212, 44.0], [256.127686, 44.0], [263.143005, 102.0], [264.11731, 36.0], [268.201691, 81.0], [273.123413, 27.0], [281.147003, 55.0], [299.138214, 250.0], [299.156494, 38.0], [316.119507, 44.0], [333.959686, 30.0], [334.093811, 30.0], [340.197205, 76.0], [340.225311, 51.0], [342.159302, 127.0], [342.189697, 20.0], [343.128113, 999.0], [360.151489, 130.0], [360.172699, 114.0], [378.123505, 21.0], [378.172913, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 162.0248 Da; putative annotation: N/A; putative formula: C8H3FN2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341606", "EXTRACTSCAN": "20067", "SCANS": "20067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-0f3804f55d7e926b43d8"}, "peaks": [[57.033199, 12.0], [59.012402, 26.0], [71.012398, 13.0], [72.991699, 16.0], [75.007301, 299.0], [79.955902, 15.0], [85.027901, 20.0], [87.007301, 18.0], [89.022797, 15.0], [91.8022, 11.0], [96.958801, 67.0], [101.023003, 16.0], [129.018005, 55.0], [135.043793, 150.0], [147.028595, 87.0], [150.031006, 111.0], [161.023102, 18.0], [165.028397, 16.0], [165.039505, 999.0], [165.054306, 107.0], [179.033997, 104.0], [241.000702, 10.0], [327.075714, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 372.0931 Da; putative annotation: N/A; putative formula: C14H12N8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341607", "EXTRACTSCAN": "20068", "SCANS": "20068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-a65064b9cdf0a8ec61ee"}, "peaks": [[61.987, 15.0], [72.991501, 22.0], [78.957199, 12.0], [101.3703, 11.0], [116.927399, 15.0], [121.027603, 20.0], [123.043999, 20.0], [127.505997, 11.0], [133.028198, 77.0], [134.035904, 35.0], [135.0439, 453.0], [136.047607, 18.0], [137.023102, 60.0], [139.016495, 11.0], [139.038696, 23.0], [160.016495, 12.0], [161.023193, 237.0], [177.019104, 15.0], [178.025803, 36.0], [179.033997, 492.0], [193.049698, 999.0], [194.052399, 14.0], [218.404205, 13.0], [272.270508, 12.0], [339.049408, 16.0], [341.070312, 12.0], [373.095398, 30.0], [375.748291, 13.0], [378.243286, 12.0], [463.583588, 12.0], [503.555115, 16.0], [504.411896, 14.0], [525.485413, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 68.995 Da; putative annotation: N/A; putative formula: CH-1N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B5_Hilic_neg:scan:1564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341608", "EXTRACTSCAN": "20069", "SCANS": "20069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07cs-4900000000-fbfe19db23a60ecae5f2"}, "peaks": [[61.988098, 999.0], [62.986698, 88.0], [65.012497, 476.0], [65.998199, 445.0], [66.009903, 127.0], [80.0215, 99.0], [81.044502, 158.0], [82.035896, 117.0], [83.027199, 118.0], [89.016602, 157.0], [91.029999, 352.0], [92.017303, 89.0], [92.025597, 133.0], [93.042297, 160.0], [95.020699, 108.0], [98.026398, 137.0], [106.040703, 608.0], [107.0224, 115.0], [107.0299, 95.0], [107.048599, 334.0], [109.038803, 96.0], [119.023399, 101.0], [119.046402, 121.0], [120.021896, 101.0], [120.030502, 334.0], [120.043503, 212.0], [121.052399, 203.0], [122.037903, 224.0], [130.041107, 126.0], [131.027603, 106.0], [132.056107, 180.0], [133.014404, 266.0], [133.046799, 910.0], [134.035095, 310.0], [134.044601, 107.0], [144.056396, 89.0], [146.034805, 89.0], [147.027695, 615.0], [147.043594, 291.0], [148.016098, 112.0], [148.038696, 112.0], [148.055801, 112.0], [158.033707, 255.0], [160.052795, 117.0], [161.047806, 141.0], [162.048004, 141.0], [175.015793, 146.0], [175.027298, 110.0], [175.059494, 269.0], [202.028305, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl caffeate CollisionEnergy:205060 (delta mass: 392.1473 Da; putative annotation: N/A; putative formula: C20H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:1998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341609", "EXTRACTSCAN": "20070", "SCANS": "20070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-353af47031acccbc30f2"}, "peaks": [[61.9879, 12.0], [71.013397, 12.0], [81.034302, 19.0], [83.049896, 77.0], [93.0345, 41.0], [109.029701, 31.0], [111.045097, 40.0], [117.034599, 20.0], [119.050102, 13.0], [121.029602, 64.0], [122.0373, 64.0], [123.045303, 22.0], [133.029602, 74.0], [134.037399, 746.0], [135.045303, 40.0], [136.0168, 11.0], [137.024506, 184.0], [139.039993, 53.0], [145.029297, 41.0], [149.024399, 112.0], [149.060898, 157.0], [150.032303, 242.0], [151.0401, 17.0], [155.034897, 28.0], [161.024597, 93.0], [164.047806, 14.0], [165.055801, 104.0], [178.027206, 458.0], [179.035004, 24.0], [192.042496, 24.0], [193.050598, 999.0], [195.066498, 75.0], [207.065994, 14.0], [323.076385, 31.0], [341.102905, 13.0], [433.16449, 27.0], [447.130798, 28.0], [537.177612, 29.0], [585.19043, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 430.3794 Da; putative annotation: N/A; putative formula: C25H46N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.415000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097066_n:scan:2397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341610", "EXTRACTSCAN": "20071", "SCANS": "20071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-7911203000-6cdb25336c0bbbd6af7b"}, "peaks": [[52.9356, 43.0], [59.012402, 344.0], [59.431999, 52.0], [71.012299, 247.0], [72.991798, 63.0], [75.007103, 171.0], [85.028, 311.0], [87.007202, 82.0], [89.022903, 245.0], [95.012199, 142.0], [99.007103, 199.0], [101.022797, 180.0], [103.4487, 51.0], [111.0802, 69.0], [113.023003, 675.0], [113.278297, 56.0], [117.018204, 62.0], [119.033401, 87.0], [121.028198, 187.0], [125.095901, 104.0], [150.067596, 258.0], [157.013794, 77.0], [171.101898, 239.0], [175.024094, 141.0], [179.1073, 64.0], [187.096405, 77.0], [209.117599, 111.0], [291.197388, 126.0], [295.229095, 169.0], [309.207214, 127.0], [311.223602, 202.0], [327.216614, 109.0], [364.838715, 71.0], [432.366089, 77.0], [443.356415, 116.0], [447.385895, 465.0], [464.778992, 63.0], [551.601318, 76.0], [555.268311, 70.0], [567.364319, 70.0], [623.414978, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 178.0628 Da; putative annotation: Dihydroisoferulic acid; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:2643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341611", "EXTRACTSCAN": "20072", "SCANS": "20072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-5903000000-f93ef59dd9ba93c4e380"}, "peaks": [[59.012501, 999.0], [64.143402, 39.0], [71.012398, 71.0], [71.253799, 57.0], [72.0271, 39.0], [88.118301, 40.0], [102.054802, 46.0], [107.048698, 104.0], [119.048599, 64.0], [119.810303, 42.0], [121.027702, 80.0], [123.043602, 70.0], [128.033493, 63.0], [134.035507, 66.0], [136.051407, 116.0], [143.048004, 48.0], [146.490601, 45.0], [149.059097, 326.0], [151.075104, 130.0], [179.034103, 78.0], [189.786804, 39.0], [195.065094, 655.0], [223.071594, 53.0], [239.069901, 42.0], [250.450806, 55.0], [299.09201, 64.0], [327.088287, 86.0], [342.111511, 159.0], [357.0979, 295.0], [357.131897, 183.0], [357.191803, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 190.0632 Da; putative annotation: DL-Benzylsuccinic acid; putative formula: C11H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:3244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341612", "EXTRACTSCAN": "20073", "SCANS": "20073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9741000000-106e734a25206b8cd7f6"}, "peaks": [[59.012501, 523.0], [71.012398, 289.0], [72.9916, 205.0], [73.028198, 80.0], [75.007202, 94.0], [78.927101, 79.0], [85.027901, 688.0], [87.007599, 94.0], [89.023102, 168.0], [94.028297, 77.0], [95.012299, 91.0], [97.291603, 74.0], [97.321999, 73.0], [99.0075, 134.0], [103.002197, 119.0], [109.028503, 98.0], [113.022903, 620.0], [125.023003, 74.0], [137.022995, 185.0], [149.060196, 94.0], [163.037903, 91.0], [163.075302, 231.0], [177.054901, 170.0], [189.054901, 388.0], [193.034195, 99.0], [207.065506, 999.0], [216.981003, 84.0], [241.572998, 87.0], [277.604797, 74.0], [303.087311, 191.0], [373.426514, 85.0], [383.043213, 123.0], [383.095398, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 194.0795 Da; putative annotation: Perseitol; putative formula: C7H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341613", "EXTRACTSCAN": "20074", "SCANS": "20074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9754000000-e5b7b7fb24b5d2976a79"}, "peaks": [[51.5686, 54.0], [53.6325, 74.0], [59.0126, 233.0], [59.856998, 53.0], [71.012604, 271.0], [71.3992, 65.0], [71.986298, 75.0], [73.028297, 76.0], [75.007599, 345.0], [80.963997, 75.0], [85.028297, 489.0], [87.0075, 169.0], [89.023201, 168.0], [90.888802, 67.0], [93.151604, 71.0], [95.012703, 85.0], [99.0075, 146.0], [101.023201, 212.0], [110.389999, 66.0], [110.402, 68.0], [113.0233, 623.0], [115.002701, 65.0], [124.544899, 69.0], [129.018204, 87.0], [175.023804, 74.0], [177.076401, 80.0], [191.609802, 65.0], [193.035004, 106.0], [193.070999, 570.0], [216.596298, 365.0], [216.609604, 837.0], [248.137604, 61.0], [249.788895, 62.0], [281.243408, 62.0], [283.915588, 62.0], [291.071411, 123.0], [301.684204, 116.0], [365.828491, 66.0], [369.078705, 99.0], [369.103485, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 174.0532 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341614", "EXTRACTSCAN": "20075", "SCANS": "20075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9732000000-0b21e1a4aab457b878c4"}, "peaks": [[58.2626, 132.0], [59.0126, 502.0], [61.987, 142.0], [62.446602, 129.0], [64.181396, 150.0], [70.987396, 148.0], [71.012604, 497.0], [73.028198, 294.0], [74.344398, 149.0], [85.028297, 427.0], [87.007599, 198.0], [89.023102, 510.0], [101.023102, 622.0], [113.023201, 644.0], [121.745903, 165.0], [127.039001, 222.0], [129.018097, 162.0], [131.033997, 171.0], [145.049606, 194.0], [170.243698, 127.0], [193.071304, 352.0], [198.702103, 146.0], [221.051895, 999.0], [262.968292, 119.0], [270.50351, 127.0], [339.129303, 505.0], [382.374603, 127.0], [385.097595, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 824.4207 Da; putative annotation: (3.beta.,8.xi.,9.xi.,14.xi.,17.xi.)-3-((Hexopyranosyl-(1->6)hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methylhexopyranosyl)oxy)-14-hydroxycard-20(22)-enolide; putative formula: C42H64O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "973.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341615", "EXTRACTSCAN": "20076", "SCANS": "20076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9820000000-42b9259812df7a96bd0a"}, "peaks": [[70.189796, 193.0], [71.012901, 999.0], [76.497398, 220.0], [85.028297, 322.0], [86.153503, 192.0], [89.0233, 950.0], [101.023499, 372.0], [113.023399, 556.0], [124.016296, 251.0], [125.0224, 270.0], [131.035004, 296.0], [151.889893, 264.0], [161.044998, 421.0], [191.367798, 275.0], [203.119995, 251.0], [223.527405, 642.0], [370.844788, 224.0], [952.151428, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 804.4516 Da; putative annotation: N/A; putative formula: C54H56N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.497000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341616", "EXTRACTSCAN": "20077", "SCANS": "20077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qd-3941000000-6c196757476931b363b5"}, "peaks": [[71.012497, 373.0], [73.028297, 24.0], [80.118301, 19.0], [85.028099, 125.0], [87.007599, 46.0], [87.0438, 152.0], [89.023102, 701.0], [95.013, 22.0], [99.0075, 55.0], [101.023201, 79.0], [101.059601, 526.0], [113.023201, 777.0], [119.033897, 41.0], [131.033905, 649.0], [143.069702, 22.0], [149.044495, 999.0], [179.055496, 30.0], [191.055496, 830.0], [197.0811, 45.0], [218.4543, 21.0], [225.186493, 56.0], [233.066406, 832.0], [233.103302, 54.0], [234.070999, 22.0], [245.067307, 53.0], [261.097992, 61.0], [263.077393, 626.0], [264.079987, 19.0], [275.113098, 65.0], [293.124115, 31.0], [317.125092, 100.0], [333.118988, 28.0], [333.155609, 26.0], [347.135498, 62.0], [351.130707, 22.0], [365.145203, 348.0], [548.470581, 20.0], [643.406677, 24.0], [813.351013, 20.0], [881.705017, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 72.0225 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341617", "EXTRACTSCAN": "20078", "SCANS": "20078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0601-9650000000-21abe19adbc4493ec828"}, "peaks": [[58.028801, 103.0], [59.012798, 368.0], [69.033501, 84.0], [71.012802, 713.0], [72.992104, 97.0], [73.028503, 349.0], [75.007797, 113.0], [80.964203, 276.0], [81.0336, 90.0], [83.012901, 136.0], [85.028503, 351.0], [87.007797, 238.0], [92.928001, 148.0], [96.959198, 161.0], [97.028503, 211.0], [99.007797, 103.0], [99.044098, 124.0], [99.924797, 999.0], [100.039398, 141.0], [100.925003, 102.0], [101.023499, 346.0], [109.028503, 219.0], [111.007797, 270.0], [112.039497, 145.0], [113.023499, 205.0], [116.927597, 149.0], [123.044296, 119.0], [125.023598, 89.0], [127.039299, 234.0], [129.018494, 502.0], [136.039505, 90.0], [142.050201, 87.0], [151.039398, 116.0], [169.050003, 133.0], [171.029297, 123.0], [173.871002, 85.0], [177.018997, 151.0], [205.860901, 555.0], [206.861404, 101.0], [218.103302, 856.0], [220.097397, 82.0], [234.098297, 137.0], [234.916702, 97.0], [262.07251, 109.0], [262.093109, 117.0], [262.130402, 81.0], [263.02179, 126.0], [263.05719, 99.0], [263.0784, 461.0], [263.10379, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 364.2604 Da; putative annotation: N/A; putative formula: C16H37N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:12434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341618", "EXTRACTSCAN": "20079", "SCANS": "20079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07br-8921000000-5dbfd247bc14d7f59a66"}, "peaks": [[51.3731, 250.0], [56.661701, 194.0], [56.906898, 223.0], [57.544102, 185.0], [59.013, 781.0], [62.0424, 231.0], [64.240997, 201.0], [64.329697, 255.0], [69.902802, 238.0], [71.013199, 381.0], [75.565697, 280.0], [84.5923, 262.0], [85.9478, 212.0], [89.024002, 999.0], [89.682503, 283.0], [101.0243, 241.0], [111.709503, 231.0], [112.985497, 312.0], [113.0243, 672.0], [119.034897, 435.0], [127.802803, 252.0], [127.966003, 236.0], [129.8302, 261.0], [134.104507, 242.0], [139.008408, 296.0], [146.505905, 237.0], [159.042801, 259.0], [164.922195, 257.0], [179.056305, 521.0], [188.173904, 222.0], [193.668198, 231.0], [198.213303, 243.0], [204.308701, 233.0], [213.827606, 271.0], [246.514099, 258.0], [293.212494, 555.0], [296.369385, 249.0], [315.254791, 317.0], [376.620911, 242.0], [391.966492, 249.0], [393.647888, 255.0], [455.959808, 289.0], [523.976685, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 82.1404 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project12_P1_A_Blank04_Neg_19Oct18_Brandi-WCSH7803:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341619", "EXTRACTSCAN": "20080", "SCANS": "20080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0190000000-9f51f86158c3d4849d6f"}, "peaks": [[169.386902, 64.0], [183.172806, 457.0], [211.346497, 165.0], [213.079895, 71.0], [229.028107, 941.0], [237.1884, 222.0], [238.267593, 95.0], [243.192398, 999.0], [249.281403, 113.0], [251.138199, 201.0], [264.203003, 92.0], [267.163696, 306.0], [270.363495, 72.0], [293.282593, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 167.0583 Da; putative annotation: N/A; putative formula: C8H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341620", "EXTRACTSCAN": "20081", "SCANS": "20081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9b-9626000000-b68cbbdf599c08c776e0"}, "peaks": [[54.795799, 127.0], [59.012798, 999.0], [71.012901, 629.0], [74.023804, 398.0], [87.007797, 232.0], [88.039398, 552.0], [89.023399, 543.0], [98.059998, 524.0], [104.033897, 141.0], [113.023201, 155.0], [122.060799, 176.0], [128.034393, 357.0], [152.070694, 930.0], [157.173096, 133.0], [166.0513, 281.0], [170.080902, 192.0], [184.061203, 257.0], [186.123901, 193.0], [187.108597, 156.0], [193.934692, 128.0], [227.102493, 141.0], [230.113907, 330.0], [271.023499, 165.0], [284.124512, 227.0], [286.092804, 182.0], [286.143311, 250.0], [302.135986, 551.0], [316.1521, 833.0], [346.111908, 568.0], [346.159607, 789.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 91.035 Da; putative annotation: N/A; putative formula: CH5N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:1908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341621", "EXTRACTSCAN": "20082", "SCANS": "20082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9000000000-6fa35ed9af98abb8c297"}, "peaks": [[59.012199, 85.0], [60.015499, 19.0], [71.012199, 77.0], [72.015602, 35.0], [89.022797, 999.0], [90.0261, 477.0], [101.022697, 13.0], [102.0261, 10.0], [113.022903, 14.0], [114.026001, 20.0], [180.058502, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl indole-4-carboxylate (delta mass: 492.3461 Da; putative annotation: N/A; putative formula: C30H52OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "666.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC15:scan:5092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341622", "EXTRACTSCAN": "20083", "SCANS": "20083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0200019000-12ee735df390f310b850"}, "peaks": [[115.043198, 999.0], [248.055893, 109.0], [331.753693, 109.0], [509.350403, 532.0], [573.193604, 109.0], [606.354309, 532.0], [606.381592, 695.0], [606.381592, 891.0], [607.383789, 575.0], [607.857727, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 134.0364 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341623", "EXTRACTSCAN": "20084", "SCANS": "20084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4920000000-8b1b17238d87c637c1d3"}, "peaks": [[53.559502, 27.0], [56.885799, 28.0], [57.487701, 28.0], [59.012402, 98.0], [61.9869, 50.0], [65.331398, 30.0], [71.012497, 328.0], [73.028, 90.0], [81.867996, 30.0], [85.028099, 200.0], [87.006897, 35.0], [89.023102, 158.0], [91.796997, 36.0], [91.802002, 77.0], [95.012497, 86.0], [101.023003, 152.0], [109.028198, 76.0], [113.023102, 668.0], [116.070297, 36.0], [119.033203, 29.0], [123.0438, 81.0], [125.023201, 50.0], [135.044098, 237.0], [149.022507, 38.0], [150.031097, 97.0], [151.038895, 999.0], [151.051102, 45.0], [154.454895, 33.0], [161.044403, 65.0], [173.599594, 30.0], [181.482193, 34.0], [185.055298, 35.0], [193.0495, 111.0], [203.081299, 32.0], [253.071503, 860.0], [300.647614, 33.0], [344.660492, 33.0], [355.103394, 118.0], [402.601807, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 334.0896 Da; putative annotation: N/A; putative formula: C26H10N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:1296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341624", "EXTRACTSCAN": "20085", "SCANS": "20085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9600000000-11cc5788d71cc83cc1bc"}, "peaks": [[55.257999, 100.0], [59.012501, 805.0], [61.987, 154.0], [65.192802, 100.0], [68.7976, 92.0], [71.012497, 943.0], [71.1334, 94.0], [73.027901, 191.0], [75.327499, 118.0], [83.012299, 113.0], [85.028, 485.0], [89.022903, 999.0], [91.797897, 192.0], [95.0121, 123.0], [99.007004, 175.0], [101.022797, 848.0], [109.028099, 171.0], [110.736198, 104.0], [113.023003, 447.0], [119.033401, 410.0], [121.690903, 137.0], [124.439102, 108.0], [125.023201, 257.0], [131.118805, 109.0], [143.033295, 215.0], [145.486603, 116.0], [153.208496, 105.0], [161.044296, 192.0], [181.743805, 130.0], [182.900299, 112.0], [220.526794, 103.0], [221.065506, 145.0], [287.077911, 159.0], [335.277802, 126.0], [408.795288, 137.0], [434.654114, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 472.303 Da; putative annotation: N/A; putative formula: C30H40N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341625", "EXTRACTSCAN": "20086", "SCANS": "20086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-5920100000-3808dc73d4f785a7ee2d"}, "peaks": [[57.634201, 39.0], [59.010601, 56.0], [59.013302, 625.0], [59.677299, 47.0], [66.030602, 38.0], [71.013397, 242.0], [72.992599, 105.0], [73.029099, 321.0], [85.029099, 254.0], [86.000603, 137.0], [87.008499, 305.0], [87.044899, 137.0], [87.288399, 45.0], [89.024101, 111.0], [93.477402, 51.0], [101.0243, 146.0], [103.040199, 116.0], [109.029701, 65.0], [113.024101, 71.0], [115.039902, 247.0], [119.035103, 60.0], [127.040001, 91.0], [131.034805, 249.0], [141.091904, 67.0], [143.035004, 430.0], [145.050797, 163.0], [155.107697, 999.0], [163.061203, 495.0], [169.123306, 772.0], [205.071304, 651.0], [231.048996, 64.0], [236.470306, 45.0], [247.082397, 132.0], [317.94519, 51.0], [340.86499, 48.0], [351.84201, 48.0], [359.423615, 48.0], [465.233093, 467.0], [479.248291, 369.0], [635.357422, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 296.0743 Da; putative annotation: N/A; putative formula: C17H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E1:scan:81", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341626", "EXTRACTSCAN": "20087", "SCANS": "20087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-5900000000-460bd1dab067995829f4"}, "peaks": [[57.033901, 136.0], [59.013199, 690.0], [71.013298, 612.0], [72.992699, 80.0], [73.029099, 160.0], [75.0084, 122.0], [83.013496, 237.0], [83.0495, 94.0], [85.029099, 295.0], [87.008598, 133.0], [89.024101, 999.0], [97.029297, 154.0], [99.008698, 138.0], [99.044899, 165.0], [101.0243, 357.0], [109.029503, 179.0], [111.008797, 823.0], [112.985703, 354.0], [113.024399, 279.0], [115.003799, 119.0], [115.0401, 73.0], [117.019302, 82.0], [117.055801, 100.0], [119.035301, 72.0], [125.024696, 262.0], [125.097702, 74.0], [127.0401, 79.0], [129.056, 93.0], [131.034698, 137.0], [131.071701, 103.0], [143.035004, 76.0], [145.050507, 869.0], [149.045502, 111.0], [151.040207, 86.0], [152.012299, 221.0], [153.019501, 261.0], [153.056305, 194.0], [159.030197, 76.0], [161.082001, 81.0], [165.091797, 422.0], [173.045197, 422.0], [175.097397, 82.0], [197.044907, 269.0], [199.024902, 835.0], [207.380905, 71.0], [215.093704, 115.0], [217.035004, 325.0], [267.085114, 77.0], [279.070892, 71.0], [327.145996, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341627", "EXTRACTSCAN": "20088", "SCANS": "20088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbc-9760000000-49e6908d36acce33b4ae"}, "peaks": [[59.013199, 23.0], [71.013298, 13.0], [78.958603, 999.0], [89.024101, 21.0], [91.914001, 12.0], [96.969398, 431.0], [96.972603, 16.0], [101.0243, 23.0], [110.985298, 118.0], [113.024498, 22.0], [119.034897, 20.0], [138.980103, 76.0], [150.980103, 837.0], [150.986298, 22.0], [151.983505, 37.0], [152.995804, 11.0], [165.040497, 25.0], [192.990799, 15.0], [193.0354, 16.0], [211.001297, 83.0], [223.001205, 160.0], [224.005096, 16.0], [240.9991, 20.0], [241.002808, 11.0], [241.011795, 661.0], [241.024506, 11.0], [242.015198, 65.0], [259.022308, 23.0], [265.056213, 17.0], [325.078003, 41.0], [421.075104, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 291.9459 Da; putative annotation: N/A; putative formula: H4N8O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_50NEG:scan:5690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341628", "EXTRACTSCAN": "20089", "SCANS": "20089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5300900000-ae3e9eff1b0fb4d842b8"}, "peaks": [[52.9673, 38.0], [53.7547, 40.0], [57.5737, 36.0], [66.319, 39.0], [67.265099, 39.0], [71.013802, 104.0], [71.088898, 45.0], [75.008904, 202.0], [85.029701, 431.0], [86.0327, 46.0], [87.008698, 49.0], [95.013901, 146.0], [96.960403, 479.0], [98.9562, 60.0], [99.008797, 147.0], [99.0121, 38.0], [100.977699, 43.0], [113.024696, 889.0], [115.028603, 50.0], [129.019394, 48.0], [157.014694, 55.0], [158.544098, 40.0], [175.025604, 232.0], [290.939514, 187.0], [318.902191, 48.0], [331.222107, 43.0], [363.220703, 43.0], [381.232513, 69.0], [399.18631, 78.0], [421.167908, 43.0], [431.319397, 46.0], [466.255005, 635.0], [466.309387, 999.0], [466.364685, 170.0], [466.974213, 100.0], [467.264008, 849.0], [467.306396, 200.0], [467.374695, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 202.0636 Da; putative annotation: N/A; putative formula: C12H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341629", "EXTRACTSCAN": "20090", "SCANS": "20090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9543300000-3170a5669521ef89ea45"}, "peaks": [[57.0336, 117.0], [59.012798, 198.0], [67.836998, 116.0], [71.012901, 149.0], [72.992203, 296.0], [73.028603, 255.0], [75.007698, 777.0], [81.033501, 102.0], [83.013603, 101.0], [83.0494, 112.0], [85.028603, 276.0], [87.007797, 471.0], [87.013603, 105.0], [94.496201, 117.0], [99.044197, 180.0], [100.039703, 118.0], [101.023201, 173.0], [109.028397, 198.0], [110.529503, 126.0], [111.044296, 221.0], [113.023499, 233.0], [115.716301, 99.0], [116.927902, 140.0], [123.0448, 159.0], [125.872498, 173.0], [156.122498, 126.0], [157.101105, 120.0], [160.842697, 141.0], [171.082199, 122.0], [215.107605, 199.0], [219.065994, 999.0], [236.918304, 110.0], [257.118805, 122.0], [271.1409, 120.0], [284.106506, 128.0], [289.112396, 126.0], [303.138, 144.0], [319.128113, 109.0], [333.138489, 128.0], [334.131989, 121.0], [350.041809, 110.0], [363.109406, 119.0], [377.124786, 129.0], [395.145813, 437.0], [421.119385, 141.0], [439.130493, 925.0], [439.21759, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 54.0109 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_57NEG:scan:2658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341630", "EXTRACTSCAN": "20091", "SCANS": "20091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4907000000-dee5032b3591e5e7a3f0"}, "peaks": [[65.0271, 63.0], [71.014, 223.0], [89.024803, 284.0], [91.554802, 65.0], [101.025101, 363.0], [113.025002, 274.0], [119.0355, 83.0], [143.035706, 81.0], [161.046402, 142.0], [179.057495, 183.0], [188.177399, 66.0], [190.332001, 67.0], [197.136703, 67.0], [241.109497, 75.0], [312.485901, 72.0], [336.763885, 79.0], [390.143799, 999.0], [436.148804, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 169.8661 Da; putative annotation: N/A; putative formula: H-2O3P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.878000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:1580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341631", "EXTRACTSCAN": "20092", "SCANS": "20092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-4169000000-b8daf7c6cfad9d691543"}, "peaks": [[78.961098, 30.0], [96.9673, 719.0], [138.9767, 159.0], [158.923706, 43.0], [176.940201, 135.0], [202.935394, 720.0], [210.994202, 49.0], [229.0065, 373.0], [300.901611, 234.0], [301.028503, 384.0], [399.004211, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 628.7815 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.817000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341632", "EXTRACTSCAN": "20093", "SCANS": "20093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9511000000-571a46b0deb2a42c73de"}, "peaks": [[59.012798, 326.0], [59.027599, 137.0], [61.485699, 138.0], [61.493999, 163.0], [61.550301, 176.0], [66.524002, 136.0], [68.2117, 125.0], [71.012802, 466.0], [72.386299, 155.0], [72.991997, 449.0], [75.007698, 402.0], [76.466301, 122.0], [82.522301, 169.0], [85.028397, 460.0], [87.007599, 195.0], [92.726898, 148.0], [99.007797, 222.0], [100.744698, 124.0], [113.023399, 999.0], [116.370399, 181.0], [120.430603, 137.0], [146.422104, 130.0], [175.023697, 188.0], [184.164993, 120.0], [193.034897, 334.0], [193.236298, 130.0], [199.464798, 123.0], [265.135986, 161.0], [271.524994, 146.0], [287.356201, 149.0], [303.508698, 432.0], [351.056396, 418.0], [452.296204, 154.0], [473.061096, 143.0], [551.548706, 142.0], [626.384277, 147.0], [729.191406, 168.0], [749.928284, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 378.2958 Da; putative annotation: N/A; putative formula: C24H42OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:3066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341633", "EXTRACTSCAN": "20094", "SCANS": "20094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2930001000-0ae397a85b7a3bbd93e0"}, "peaks": [[59.012699, 92.0], [72.429398, 82.0], [74.006104, 95.0], [78.498596, 74.0], [79.956497, 138.0], [80.964203, 148.0], [82.028999, 175.0], [114.058098, 83.0], [125.071297, 320.0], [128.034302, 879.0], [129.304596, 81.0], [151.0504, 120.0], [152.985703, 110.0], [169.061401, 605.0], [171.077606, 160.0], [185.038605, 606.0], [225.007996, 141.0], [225.079498, 176.0], [229.028702, 999.0], [367.709015, 119.0], [546.524597, 106.0], [607.244812, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 78.0828 Da; putative annotation: N/A; putative formula: C7H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A2_Hilic_neg:scan:1385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341634", "EXTRACTSCAN": "20095", "SCANS": "20095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx9-3910000000-af015a4bea05a2b80c76"}, "peaks": [[61.988201, 94.0], [71.011101, 601.0], [79.958702, 106.0], [83.023903, 162.0], [85.032402, 110.0], [89.023598, 644.0], [89.034401, 56.0], [91.029404, 227.0], [101.023697, 388.0], [111.081497, 94.0], [113.025497, 253.0], [113.0355, 63.0], [130.090805, 271.0], [132.994202, 137.0], [136.939896, 139.0], [154.949295, 370.0], [163.065903, 758.0], [173.064606, 156.0], [179.141205, 159.0], [179.149796, 318.0], [181.0681, 999.0], [197.161102, 500.0], [205.026199, 425.0], [223.037903, 266.0], [223.138504, 89.0], [225.028, 89.0], [241.226196, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 221.0895 Da; putative annotation: N/A; putative formula: C8H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341635", "EXTRACTSCAN": "20096", "SCANS": "20096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9600000000-9596776836c07a042fcb"}, "peaks": [[57.0331, 14.0], [57.033501, 30.0], [57.033901, 46.0], [57.034302, 44.0], [57.034698, 27.0], [71.012802, 12.0], [71.013397, 16.0], [71.014, 16.0], [85.028397, 12.0], [85.029099, 15.0], [85.0299, 13.0], [87.005898, 64.0], [87.006699, 250.0], [87.007401, 573.0], [87.008202, 922.0], [87.009003, 999.0], [87.009804, 676.0], [87.010498, 351.0], [87.011299, 107.0], [87.0121, 36.0], [87.012802, 24.0], [87.013603, 14.0], [87.014397, 19.0], [115.038902, 12.0], [115.0401, 16.0], [115.041298, 14.0], [129.016403, 31.0], [129.017807, 55.0], [129.019196, 74.0], [129.020599, 58.0], [129.022003, 33.0], [175.054794, 14.0], [175.057007, 41.0], [175.059204, 69.0], [175.061401, 88.0], [175.063599, 66.0], [175.065796, 38.0], [175.067993, 12.0], [177.028305, 13.0], [177.030502, 13.0], [177.0327, 48.0], [177.035004, 188.0], [177.037201, 393.0], [177.039398, 610.0], [177.041702, 604.0], [177.0439, 389.0], [177.046097, 187.0], [177.048401, 56.0], [177.050598, 22.0], [177.052795, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 25.9784 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS20:N73_ascorbic_acid_fia_neg_2:scan:12", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341636", "EXTRACTSCAN": "20097", "SCANS": "20097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1900000000-ed30276adede2bc742ea"}, "peaks": [[57.034199, 64.0], [58.532902, 29.0], [58.724602, 23.0], [62.4487, 24.0], [80.455299, 70.0], [80.670998, 22.0], [85.029297, 99.0], [87.563698, 25.0], [88.437897, 24.0], [99.008003, 34.0], [101.024002, 49.0], [111.008102, 52.0], [112.436302, 27.0], [113.371902, 32.0], [117.603302, 26.0], [126.1157, 28.0], [129.018799, 653.0], [136.955994, 26.0], [146.112595, 27.0], [146.9384, 32.0], [147.029495, 999.0], [169.442703, 81.0], [181.573593, 23.0], [189.030197, 44.0], [189.071899, 198.0], [189.101898, 92.0], [189.135895, 43.0], [189.176895, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 368.2565 Da; putative annotation: N/A; putative formula: C21H36O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341637", "EXTRACTSCAN": "20098", "SCANS": "20098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014v-9613010000-17d5166a69ee204d5636"}, "peaks": [[57.033501, 267.0], [59.012798, 390.0], [69.0336, 170.0], [71.012802, 303.0], [71.049103, 128.0], [72.991997, 329.0], [73.028397, 187.0], [75.0075, 225.0], [83.049202, 161.0], [85.028397, 411.0], [87.007599, 316.0], [87.044098, 223.0], [95.012604, 88.0], [95.0485, 94.0], [97.028397, 190.0], [99.007698, 681.0], [99.043999, 107.0], [101.023102, 132.0], [101.059898, 87.0], [109.064796, 130.0], [111.007698, 110.0], [111.0439, 95.0], [112.984802, 134.0], [113.023697, 352.0], [113.059898, 89.0], [123.044197, 115.0], [123.080597, 113.0], [125.059998, 113.0], [135.080597, 119.0], [137.096603, 92.0], [139.0755, 112.0], [139.112, 95.0], [141.018295, 859.0], [151.038895, 95.0], [151.075394, 90.0], [153.091202, 106.0], [155.1073, 101.0], [159.028702, 162.0], [217.107605, 188.0], [217.613495, 291.0], [331.250214, 184.0], [347.242798, 139.0], [367.249695, 999.0], [368.251709, 162.0], [464.302795, 162.0], [502.25061, 90.0], [503.303314, 106.0], [509.274292, 163.0], [545.266724, 150.0], [545.351013, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylserotonin - 30.0 eV (delta mass: 19.0051 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P39:scan:12951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341638", "EXTRACTSCAN": "20099", "SCANS": "20099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0940000000-dc7828b99b9c750a7abd"}, "peaks": [[146.039001, 509.0], [177.089005, 999.0], [177.091095, 642.0], [217.088806, 501.0], [219.113998, 650.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 176.0326 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341639", "EXTRACTSCAN": "20100", "SCANS": "20100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5901000000-cdf11a4781fe8a9235dd"}, "peaks": [[54.219299, 21.0], [54.231998, 25.0], [54.8055, 27.0], [59.012501, 105.0], [67.141296, 29.0], [71.012497, 36.0], [75.007401, 33.0], [78.957603, 302.0], [83.830101, 28.0], [85.028198, 155.0], [89.0233, 35.0], [94.028099, 27.0], [95.0121, 30.0], [99.007301, 37.0], [113.023102, 63.0], [134.046097, 999.0], [134.059402, 159.0], [152.070602, 216.0], [164.397995, 27.0], [232.270599, 29.0], [328.043701, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-1,3-Benzodiazole-5-carbaldehyde (delta mass: 366.2873 Da; putative annotation: N/A; putative formula: C21H38N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D013d-14:scan:1620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341640", "EXTRACTSCAN": "20101", "SCANS": "20101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xs-5710190000-e3c7f40d9c491c0abd61"}, "peaks": [[51.905499, 121.0], [59.012199, 166.0], [59.431499, 131.0], [73.028, 164.0], [96.958801, 541.0], [115.038399, 164.0], [116.0495, 799.0], [117.052399, 401.0], [145.049103, 226.0], [218.078201, 171.0], [220.824799, 172.0], [348.654205, 186.0], [467.3367, 235.0], [511.263214, 999.0], [511.341888, 811.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sotalol (delta mass: 36.022 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Da.gl._1-A,8_01_16802:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341641", "EXTRACTSCAN": "20102", "SCANS": "20102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-1390000000-7bc2eb56e7aee6d2d9b8"}, "peaks": [[52.596901, 121.0], [90.978203, 137.0], [93.0308, 133.0], [93.078003, 78.0], [136.798401, 137.0], [140.608093, 172.0], [142.303406, 82.0], [147.195602, 141.0], [157.752899, 78.0], [158.091095, 106.0], [173.169296, 102.0], [177.064804, 118.0], [189.855392, 86.0], [197.084396, 137.0], [197.981995, 145.0], [203.095596, 141.0], [204.033707, 188.0], [206.055496, 129.0], [214.917801, 188.0], [219.037201, 204.0], [219.099792, 125.0], [227.1259, 90.0], [230.051697, 153.0], [230.708603, 98.0], [233.977005, 94.0], [247.171707, 110.0], [253.098206, 149.0], [254.327301, 78.0], [255.071106, 82.0], [261.098999, 102.0], [267.732208, 118.0], [271.119202, 999.0], [272.085999, 114.0], [289.121185, 357.0], [290.140015, 161.0], [301.972809, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 825.6658 Da; putative annotation: N/A; putative formula: C52H91NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1004.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-WM_n:scan:6597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341642", "EXTRACTSCAN": "20103", "SCANS": "20103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-2902000000-5b295857c50fd8a337cc"}, "peaks": [[89.023399, 999.0], [89.029503, 214.0], [101.023201, 898.0], [113.0233, 683.0], [114.767799, 187.0], [119.0336, 299.0], [131.033401, 217.0], [143.033997, 421.0], [151.049393, 196.0], [160.695404, 239.0], [161.0448, 237.0], [196.240997, 229.0], [198.239807, 191.0], [221.190796, 212.0], [305.028198, 462.0], [305.065887, 381.0], [326.577789, 209.0], [437.371002, 298.0], [634.609375, 280.0], [771.41803, 276.0], [834.651978, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 114.0426 Da; putative annotation: N/A; putative formula: C4H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_A_Nov_m33:scan:66", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341643", "EXTRACTSCAN": "20104", "SCANS": "20104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9800000000-b8212eab6e2b96b5d9a6"}, "peaks": [[55.014, 28.0], [58.024799, 72.0], [59.008701, 97.0], [71.0084, 128.0], [72.003601, 41.0], [72.988098, 62.0], [73.035698, 40.0], [74.019699, 181.0], [75.004204, 44.0], [78.954803, 60.0], [79.953102, 29.0], [83.010101, 41.0], [85.026299, 27.0], [87.005997, 43.0], [87.053596, 230.0], [88.037598, 330.0], [89.021599, 999.0], [90.025497, 277.0], [91.026299, 51.0], [92.0233, 26.0], [96.968597, 34.0], [99.008003, 34.0], [100.039497, 52.0], [102.055099, 192.0], [112.039597, 46.0], [115.002701, 83.0], [115.019798, 70.0], [118.050102, 67.0], [124.0065, 90.0], [126.002403, 60.0], [127.050499, 46.0], [128.0345, 392.0], [129.003494, 111.0], [129.066193, 35.0], [130.061203, 53.0], [131.045395, 28.0], [135.030304, 149.0], [141.102493, 32.0], [142.997803, 28.0], [145.061096, 163.0], [145.097397, 102.0], [146.045105, 389.0], [156.998398, 90.0], [158.129105, 44.0], [159.113098, 46.0], [168.026993, 79.0], [173.056107, 117.0], [173.0923, 40.0], [202.119095, 67.0], [203.1035, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 27.9953 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:6:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341644", "EXTRACTSCAN": "20105", "SCANS": "20105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-8190000000-2c89b3d56d4d2f7a9ef6"}, "peaks": [[71.014, 44.0], [75.009003, 817.0], [83.805199, 32.0], [87.010002, 38.0], [101.025398, 37.0], [103.041199, 58.0], [113.025703, 33.0], [117.020897, 31.0], [129.020096, 53.0], [219.0504, 999.0], [219.847107, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 53.8785 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:4113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341645", "EXTRACTSCAN": "20106", "SCANS": "20106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3900000000-6fc6b170b1500083bfc0"}, "peaks": [[59.012402, 546.0], [60.0158, 30.0], [72.007599, 43.0], [78.957298, 21.0], [88.038803, 11.0], [96.967796, 11.0], [103.918602, 64.0], [116.926697, 37.0], [124.005699, 64.0], [130.941895, 19.0], [145.965393, 12.0], [147.043396, 173.0], [154.010193, 36.0], [164.069794, 999.0], [165.073502, 32.0], [165.954895, 13.0], [176.904495, 11.0], [176.968796, 17.0], [192.062195, 17.0], [193.949799, 46.0], [194.916, 17.0], [194.979706, 44.0], [207.965607, 21.0], [209.945801, 19.0], [235.9776, 14.0], [236.054398, 76.0], [236.090698, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 854.4675 Da; putative annotation: N/A; putative formula: C45H74O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:7_1_clavu_M_SAMPLE_OE_5-Media_7_A7_Neg:scan:2991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341646", "EXTRACTSCAN": "20107", "SCANS": "20107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9600000001-73f3769c68869e7d58d9"}, "peaks": [[71.012299, 937.0], [75.007301, 310.0], [83.012604, 203.0], [85.028099, 999.0], [87.007004, 272.0], [89.022697, 877.0], [95.012299, 217.0], [99.007401, 409.0], [101.022797, 599.0], [102.493698, 165.0], [113.022903, 694.0], [119.033501, 216.0], [131.033707, 337.0], [133.494507, 171.0], [149.060196, 196.0], [161.044296, 517.0], [453.928711, 207.0], [651.398682, 193.0], [926.621887, 214.0], [957.499878, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 476.1534 Da; putative annotation: N/A; putative formula: C23H29N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097050_n:scan:703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341647", "EXTRACTSCAN": "20108", "SCANS": "20108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-3900100000-b09257f3ec11efa01288"}, "peaks": [[59.012199, 278.0], [71.012199, 273.0], [85.027802, 577.0], [89.022903, 318.0], [113.022903, 999.0], [118.7995, 260.0], [122.459198, 251.0], [125.0233, 402.0], [130.455902, 257.0], [131.033096, 592.0], [134.823395, 257.0], [140.954498, 282.0], [163.648102, 273.0], [221.476105, 319.0], [413.125885, 380.0], [433.488708, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 162.0345 Da; putative annotation: Grevillic acid; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.40.LWS3_neg:scan:2759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341648", "EXTRACTSCAN": "20109", "SCANS": "20109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-b6501fd3d9c9da1d8060"}, "peaks": [[85.0308, 14.0], [101.021896, 12.0], [108.021004, 17.0], [113.025497, 18.0], [119.034103, 17.0], [119.048302, 12.0], [134.037003, 670.0], [135.040802, 43.0], [147.042206, 10.0], [149.060394, 162.0], [150.066101, 10.0], [162.0327, 48.0], [177.055801, 154.0], [178.026596, 47.0], [179.031494, 11.0], [193.050797, 999.0], [194.053894, 103.0], [195.047897, 11.0], [195.066803, 55.0], [233.065201, 11.0], [355.103912, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 175.0631 Da; putative annotation: N-Benzoyl-.beta.-alanine; putative formula: C10H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:2921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341649", "EXTRACTSCAN": "20110", "SCANS": "20110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4900000000-da8d4b908f43cc21de2b"}, "peaks": [[57.033199, 15.0], [59.012501, 144.0], [69.033203, 20.0], [71.012497, 84.0], [72.991798, 25.0], [73.028198, 21.0], [75.007301, 62.0], [85.028, 174.0], [87.007301, 68.0], [89.022903, 31.0], [91.806702, 15.0], [95.012497, 45.0], [97.028297, 32.0], [99.007401, 51.0], [103.002296, 24.0], [113.023201, 136.0], [115.002502, 21.0], [117.018097, 32.0], [121.570099, 10.0], [122.023499, 42.0], [123.031097, 29.0], [129.017807, 17.0], [174.055496, 11.0], [175.023804, 25.0], [177.014603, 18.0], [191.034897, 35.0], [191.056198, 12.0], [192.037704, 62.0], [192.065903, 999.0], [368.053589, 13.0], [368.098907, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 634.3577 Da; putative annotation: N/A; putative formula: C32H50N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341650", "EXTRACTSCAN": "20111", "SCANS": "20111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7o-4962002000-c803b9a2c93c82e1c5ee"}, "peaks": [[59.012501, 115.0], [68.8992, 62.0], [71.012497, 131.0], [87.0439, 500.0], [89.023201, 271.0], [97.0065, 107.0], [101.023102, 251.0], [113.022903, 73.0], [125.0233, 159.0], [128.554199, 56.0], [131.033798, 384.0], [143.033905, 124.0], [149.044296, 210.0], [161.044601, 633.0], [176.383804, 60.0], [176.946198, 48.0], [185.6548, 50.0], [191.055206, 574.0], [227.371307, 56.0], [253.217407, 707.0], [281.087585, 156.0], [293.088013, 999.0], [347.722504, 63.0], [375.719513, 70.0], [381.140686, 653.0], [478.881012, 57.0], [529.299683, 181.0], [595.310608, 60.0], [617.35437, 615.0], [671.18689, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 84.0205 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E2_NEG:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341651", "EXTRACTSCAN": "20112", "SCANS": "20112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9460000000-1c3145ade5fe67d2c577"}, "peaks": [[55.719002, 61.0], [57.0331, 91.0], [59.012402, 675.0], [61.200001, 70.0], [69.033096, 74.0], [70.3899, 239.0], [71.012299, 306.0], [72.9916, 70.0], [73.027901, 142.0], [75.007301, 324.0], [81.032799, 90.0], [83.048599, 152.0], [83.396103, 62.0], [85.027901, 98.0], [87.0438, 263.0], [89.022903, 122.0], [99.0438, 113.0], [101.022903, 300.0], [101.059601, 86.0], [113.058998, 103.0], [119.565498, 61.0], [127.074997, 115.0], [131.033295, 306.0], [151.651794, 84.0], [153.053604, 209.0], [171.064301, 187.0], [215.091705, 79.0], [233.066299, 999.0], [233.102402, 662.0], [233.154205, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 192.0782 Da; putative annotation: N/A; putative formula: C11H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S2_W1:scan:619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341652", "EXTRACTSCAN": "20113", "SCANS": "20113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02or-3693000000-af63593f80686f0ccaa5"}, "peaks": [[59.014702, 71.0], [61.989498, 73.0], [73.029198, 318.0], [83.0494, 85.0], [95.012901, 272.0], [111.020103, 294.0], [125.035896, 572.0], [169.055893, 484.0], [214.076004, 680.0], [225.122803, 279.0], [273.125488, 999.0], [317.08551, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 83.0376 Da; putative annotation: N/A; putative formula: C4H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341653", "EXTRACTSCAN": "20114", "SCANS": "20114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9410000000-f9100dc1ef3c39880ad2"}, "peaks": [[54.329601, 279.0], [59.012901, 734.0], [70.195198, 244.0], [71.013, 814.0], [72.992203, 743.0], [75.007698, 623.0], [80.964401, 318.0], [83.013298, 352.0], [85.028503, 681.0], [87.007896, 999.0], [87.5336, 262.0], [89.023399, 308.0], [96.959, 855.0], [100.039497, 712.0], [101.022697, 302.0], [103.003197, 640.0], [113.023598, 775.0], [125.873199, 353.0], [154.051498, 360.0], [160.841705, 443.0], [162.839401, 318.0], [225.639999, 532.0], [292.069397, 381.0], [424.141998, 713.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of adrenaline - 40.0 eV (delta mass: 38.0162 Da; putative annotation: N/A; putative formula: C3H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S1_W1:scan:1471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341654", "EXTRACTSCAN": "20115", "SCANS": "20115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2950000000-b5b76fa95714a7a519c0"}, "peaks": [[91.052803, 551.0], [103.055801, 195.0], [122.0214, 319.0], [147.043106, 233.0], [164.072601, 986.0], [220.176498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 165.0427 Da; putative annotation: N/A; putative formula: C8H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341655", "EXTRACTSCAN": "20116", "SCANS": "20116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9511000000-01fb688a227ae3b8d88d"}, "peaks": [[55.017899, 59.0], [57.0336, 72.0], [59.012798, 181.0], [61.9874, 342.0], [69.033501, 28.0], [71.012802, 999.0], [72.9916, 26.0], [73.028397, 268.0], [74.023598, 56.0], [83.012703, 99.0], [85.028503, 537.0], [87.007698, 52.0], [88.039299, 22.0], [88.506104, 23.0], [89.023399, 172.0], [99.007797, 106.0], [101.023499, 120.0], [104.034401, 24.0], [108.044197, 114.0], [113.023201, 91.0], [114.055099, 163.0], [122.059502, 33.0], [128.033798, 36.0], [130.086105, 23.0], [131.034195, 244.0], [138.043701, 43.0], [138.055099, 630.0], [145.580597, 22.0], [164.035095, 52.0], [173.103104, 56.0], [182.844696, 24.0], [197.057098, 24.0], [209.093399, 24.0], [209.336395, 21.0], [240.170197, 27.0], [270.099213, 40.0], [270.144897, 61.0], [272.161713, 48.0], [284.127014, 42.0], [284.158997, 126.0], [314.090607, 224.0], [314.130188, 98.0], [314.172302, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 88.0528 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341656", "EXTRACTSCAN": "20117", "SCANS": "20117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-8920000000-64d01ed0edf8df3bf9d0"}, "peaks": [[50.349899, 32.0], [53.590199, 37.0], [59.012699, 169.0], [66.126999, 37.0], [71.012703, 66.0], [85.028397, 58.0], [87.001701, 62.0], [87.007797, 944.0], [89.0233, 129.0], [97.680702, 35.0], [101.023697, 59.0], [111.007698, 76.0], [113.023399, 59.0], [129.018707, 177.0], [133.049896, 44.0], [159.029297, 70.0], [177.039902, 999.0], [179.055405, 101.0], [236.2341, 41.0], [254.315598, 39.0], [265.093292, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 14.0176 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS951:KV-011:scan:1948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341657", "EXTRACTSCAN": "20118", "SCANS": "20118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-5970000000-1d43d4b9aa58b1726b06"}, "peaks": [[58.029701, 23.0], [59.013699, 319.0], [61.9883, 69.0], [71.013901, 22.0], [72.993103, 135.0], [74.024803, 25.0], [75.008797, 298.0], [78.959099, 416.0], [87.008797, 80.0], [92.928001, 314.0], [94.925102, 51.0], [101.024399, 237.0], [104.035301, 48.0], [108.012398, 23.0], [110.985298, 690.0], [116.928497, 189.0], [127.0513, 53.0], [128.035507, 24.0], [131.046295, 30.0], [131.082703, 268.0], [135.031296, 85.0], [140.011902, 198.0], [152.1082, 52.0], [152.995895, 114.0], [154.947495, 22.0], [155.947205, 22.0], [156.102905, 26.0], [161.057098, 23.0], [170.118896, 59.0], [171.102798, 48.0], [172.010406, 50.0], [175.043396, 63.0], [176.042892, 45.0], [176.046707, 76.0], [177.040207, 26.0], [191.038406, 54.0], [191.056305, 50.0], [191.067505, 22.0], [195.998703, 56.0], [210.150101, 29.0], [214.048798, 518.0], [216.018204, 69.0], [216.124405, 92.0], [237.113602, 22.0], [241.0121, 276.0], [256.155304, 71.0], [272.150513, 61.0], [273.029297, 61.0], [273.0383, 999.0], [273.134613, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 54.01 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:1499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341658", "EXTRACTSCAN": "20119", "SCANS": "20119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9600000000-ebbeb38fd2e41414b381"}, "peaks": [[55.017502, 41.0], [57.033001, 44.0], [58.004601, 15.0], [59.0098, 28.0], [59.012501, 372.0], [62.484001, 17.0], [65.427696, 17.0], [67.493698, 16.0], [69.033203, 17.0], [69.342796, 15.0], [71.012398, 822.0], [72.9916, 34.0], [73.028099, 323.0], [75.465797, 17.0], [83.012497, 121.0], [83.9767, 15.0], [85.028099, 384.0], [87.007004, 48.0], [87.116302, 18.0], [89.023003, 290.0], [91.800499, 25.0], [95.012299, 54.0], [97.028099, 47.0], [99.0075, 123.0], [101.016197, 20.0], [101.023003, 999.0], [111.007103, 30.0], [113.023102, 361.0], [119.033798, 53.0], [125.022903, 60.0], [131.0336, 23.0], [132.362396, 16.0], [137.462097, 19.0], [141.302704, 18.0], [143.0336, 60.0], [159.028397, 79.0], [161.044205, 170.0], [171.064697, 30.0], [179.055405, 22.0], [205.426804, 23.0], [245.064896, 25.0], [278.127594, 19.0], [294.804596, 19.0], [300.268097, 20.0], [327.273987, 16.0], [333.118408, 132.0], [408.87851, 17.0], [505.660614, 20.0], [541.429016, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 486.1546 Da; putative annotation: N/A; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_69:scan:1415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341659", "EXTRACTSCAN": "20120", "SCANS": "20120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0001196730-c680d8e7403e35bc33bf"}, "peaks": [[161.041504, 363.0], [341.908997, 370.0], [384.032593, 216.0], [443.136902, 85.0], [443.143585, 379.0], [445.866913, 160.0], [445.997803, 53.0], [446.810089, 216.0], [503.156891, 388.0], [503.156891, 413.0], [503.156891, 582.0], [503.1604, 579.0], [504.487091, 38.0], [505.418915, 179.0], [545.168274, 263.0], [545.168274, 304.0], [545.168274, 410.0], [575.192017, 404.0], [587.18042, 213.0], [587.191895, 420.0], [588.181824, 485.0], [602.51709, 323.0], [604.949219, 141.0], [605.183716, 523.0], [605.187622, 304.0], [665.202026, 429.0], [665.210205, 294.0], [665.210205, 451.0], [666.202209, 85.0], [666.214478, 498.0], [666.267822, 94.0], [667.47821, 119.0], [707.207275, 307.0], [707.21582, 432.0], [707.219971, 363.0], [707.219971, 999.0], [707.224182, 429.0], [707.224182, 645.0], [708.230225, 335.0], [708.619202, 160.0], [827.238586, 254.0], [827.265991, 354.0], [827.275208, 122.0], [869.270203, 160.0], [869.270203, 216.0], [869.274902, 382.0], [870.212097, 329.0], [871.281006, 179.0], [906.316284, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 444.1416 Da; putative annotation: N/A; putative formula: C21H12N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:9585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341660", "EXTRACTSCAN": "20121", "SCANS": "20121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-7689100100-c1f7be5d718cbdf33a81"}, "peaks": [[50.218102, 59.0], [50.340401, 58.0], [54.220299, 65.0], [55.033901, 64.0], [55.782398, 74.0], [59.736198, 70.0], [60.065601, 87.0], [60.856602, 62.0], [61.259102, 59.0], [62.2901, 71.0], [64.601196, 65.0], [66.010498, 75.0], [66.462502, 74.0], [75.850502, 75.0], [82.497803, 82.0], [97.8442, 90.0], [99.247597, 85.0], [109.029602, 135.0], [121.029602, 161.0], [127.988403, 88.0], [151.106003, 88.0], [161.392197, 81.0], [169.014297, 117.0], [193.912903, 95.0], [194.605194, 91.0], [195.244003, 84.0], [205.086899, 152.0], [228.042892, 744.0], [241.050598, 153.0], [245.252197, 94.0], [259.896088, 105.0], [321.716095, 84.0], [325.108704, 105.0], [349.556885, 83.0], [357.134094, 108.0], [359.149994, 999.0], [402.677002, 91.0], [466.361298, 86.0], [494.297607, 104.0], [744.614685, 103.0], [775.637573, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 132.0439 Da; putative annotation: N/A; putative formula: C6H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_32_P-SW-Pt-Inc_2__248:scan:633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341661", "EXTRACTSCAN": "20122", "SCANS": "20122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901002000-6389839763aeef8f8544"}, "peaks": [[66.829498, 169.0], [66.855797, 170.0], [71.013603, 224.0], [85.029503, 232.0], [87.2005, 199.0], [93.610901, 172.0], [94.502998, 165.0], [109.113602, 185.0], [113.024696, 999.0], [122.364998, 169.0], [123.0895, 184.0], [131.245407, 171.0], [144.746796, 190.0], [144.839996, 209.0], [148.018799, 203.0], [148.914703, 193.0], [155.593399, 179.0], [161.045898, 817.0], [179.056503, 308.0], [286.066315, 209.0], [341.1091, 277.0], [387.660004, 212.0], [615.661926, 237.0], [665.214478, 506.0], [670.742004, 252.0], [797.25592, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 176.0472 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:7711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341662", "EXTRACTSCAN": "20123", "SCANS": "20123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-6920000000-b2e9c618c263530d28a8"}, "peaks": [[59.013, 86.0], [60.992298, 18.0], [67.018204, 23.0], [71.0131, 72.0], [85.028999, 17.0], [87.008202, 64.0], [89.023903, 104.0], [93.034203, 251.0], [94.037498, 12.0], [95.049797, 938.0], [95.053001, 14.0], [96.0532, 70.0], [101.024002, 27.0], [111.044899, 43.0], [113.0243, 20.0], [116.050598, 15.0], [119.035004, 11.0], [121.029297, 271.0], [122.0327, 15.0], [134.037094, 48.0], [137.024307, 12.0], [142.066101, 112.0], [143.069305, 23.0], [147.045105, 108.0], [149.060699, 12.0], [155.034805, 18.0], [173.045303, 271.0], [174.048904, 19.0], [177.018997, 21.0], [186.055893, 97.0], [187.059006, 11.0], [191.056, 999.0], [192.059296, 86.0], [193.0504, 79.0], [204.066299, 62.0], [205.069794, 12.0], [217.086807, 455.0], [218.090195, 80.0], [247.025101, 10.0], [249.040604, 11.0], [264.027191, 22.0], [366.118988, 56.0], [367.10379, 11.0], [367.122406, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 176.1902 Da; putative annotation: N/A; putative formula: C14H24O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:9314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341663", "EXTRACTSCAN": "20124", "SCANS": "20124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vl-5914000000-b1095dbd6673da771668"}, "peaks": [[57.0331, 40.0], [59.012402, 383.0], [71.012299, 105.0], [72.9916, 84.0], [73.028, 76.0], [75.007202, 66.0], [78.957497, 61.0], [81.032997, 37.0], [83.048599, 105.0], [85.027901, 239.0], [89.022797, 59.0], [95.0121, 83.0], [99.007103, 73.0], [103.002296, 57.0], [109.064102, 46.0], [111.1782, 30.0], [113.022697, 582.0], [115.038597, 47.0], [117.017998, 36.0], [121.027901, 48.0], [121.064301, 42.0], [129.017395, 27.0], [131.033707, 43.0], [133.011993, 31.0], [139.075104, 55.0], [141.014603, 28.0], [143.069702, 53.0], [145.096405, 70.0], [149.131805, 331.0], [152.995102, 30.0], [155.069397, 41.0], [163.111404, 173.0], [169.085297, 89.0], [175.0233, 104.0], [193.033493, 389.0], [193.121902, 131.0], [195.100601, 47.0], [205.158096, 38.0], [207.101501, 117.0], [223.338593, 48.0], [245.189499, 118.0], [287.992889, 28.0], [289.179413, 50.0], [315.195404, 60.0], [325.200592, 30.0], [333.2034, 35.0], [351.216187, 50.0], [369.169495, 70.0], [369.226105, 999.0], [369.273407, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 182.0939 Da; putative annotation: N/A; putative formula: C10H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D5_244:scan:1229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341664", "EXTRACTSCAN": "20125", "SCANS": "20125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9513000000-8dbcf8cd4db334c9f8dc"}, "peaks": [[53.9473, 33.0], [59.013199, 999.0], [61.028801, 326.0], [71.013298, 294.0], [72.914597, 32.0], [73.028999, 92.0], [77.549896, 34.0], [85.029099, 95.0], [89.024002, 157.0], [101.0243, 301.0], [105.055603, 276.0], [105.9757, 46.0], [113.0242, 42.0], [131.034805, 86.0], [149.081406, 49.0], [163.061203, 405.0], [225.132507, 41.0], [237.133194, 134.0], [247.390701, 45.0], [270.327209, 42.0], [301.128296, 61.0], [325.18631, 239.0], [345.155701, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380917-01!5,7-dihydroxy-2-(2-methylpropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 396.1421 Da; putative annotation: N/A; putative formula: C19H24O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_GA4_01_3295:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341665", "EXTRACTSCAN": "20126", "SCANS": "20126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0079000000-73858aca46750ba5abe5"}, "peaks": [[204.042297, 51.0], [245.081299, 15.0], [247.096802, 204.0], [259.089905, 15.0], [272.536194, 10.0], [275.092804, 619.0], [305.103302, 30.0], [341.929291, 12.0], [395.137207, 999.0], [396.140106, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 423.1751 Da; putative annotation: N/A; putative formula: C28H26NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341666", "EXTRACTSCAN": "20127", "SCANS": "20127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3972100000-b46ffa358d7e7d77fbe0"}, "peaks": [[54.919701, 24.0], [55.488998, 25.0], [59.0135, 78.0], [69.077103, 25.0], [71.013702, 99.0], [73.029297, 108.0], [83.013496, 42.0], [89.024399, 140.0], [97.029297, 85.0], [101.024399, 477.0], [103.039803, 32.0], [115.040398, 33.0], [116.035004, 66.0], [119.034798, 115.0], [125.025101, 42.0], [141.474503, 37.0], [143.035095, 75.0], [145.050003, 58.0], [161.045197, 356.0], [163.061005, 258.0], [205.071701, 999.0], [247.082397, 259.0], [270.293915, 32.0], [302.641296, 33.0], [325.113312, 156.0], [325.204315, 31.0], [365.546387, 32.0], [367.124786, 162.0], [396.681213, 32.0], [409.135712, 341.0], [551.371277, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 168.0285 Da; putative annotation: N/A; putative formula: C5H4N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:1345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341667", "EXTRACTSCAN": "20128", "SCANS": "20128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1094000000-2fde065eae33ece335f8"}, "peaks": [[78.958801, 116.0], [96.969597, 43.0], [111.019897, 54.0], [210.980499, 17.0], [210.985703, 16.0], [211.001297, 999.0], [323.028503, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 498.1584 Da; putative annotation: N/A; putative formula: C19H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341668", "EXTRACTSCAN": "20129", "SCANS": "20129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2491000000-5fd0a4cfd2e20e62d026"}, "peaks": [[59.0135, 98.0], [71.013702, 39.0], [89.0243, 147.0], [101.0243, 206.0], [103.039902, 19.0], [113.0242, 20.0], [119.034798, 145.0], [143.035004, 26.0], [145.0504, 33.0], [163.061096, 200.0], [191.055496, 12.0], [205.071594, 999.0], [247.082108, 227.0], [307.102509, 14.0], [325.113892, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-1,3-Benzodiazole-5-carbaldehyde (delta mass: 18.0002 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:2624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341669", "EXTRACTSCAN": "20130", "SCANS": "20130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0900000000-3418bffa751dfd7dffce"}, "peaks": [[107.047897, 157.0], [119.010597, 220.0], [119.049896, 165.0], [133.024597, 466.0], [134.033707, 497.0], [145.031204, 243.0], [145.886505, 183.0], [162.029205, 64.0], [162.833298, 612.0], [163.035904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 40.0 eV (delta mass: 254.2275 Da; putative annotation: N/A; putative formula: C15H31N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096824_n:scan:1572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341670", "EXTRACTSCAN": "20131", "SCANS": "20131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059t-9430240000-0344ba6ce143797ec83d"}, "peaks": [[50.445499, 92.0], [55.041599, 100.0], [58.588001, 101.0], [59.012199, 584.0], [68.732002, 123.0], [71.012199, 243.0], [71.273102, 128.0], [72.777397, 109.0], [85.027702, 144.0], [87.043602, 166.0], [89.022903, 252.0], [101.022598, 237.0], [112.983803, 197.0], [117.192001, 119.0], [143.414993, 133.0], [174.955307, 156.0], [195.063995, 153.0], [209.077499, 198.0], [221.066299, 271.0], [271.227905, 431.0], [433.279785, 668.0], [595.33667, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 486.1172 Da; putative annotation: N/A; putative formula: C25H26O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:8795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341671", "EXTRACTSCAN": "20132", "SCANS": "20132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8790000000-2e3ce90ddae8a387ae7f"}, "peaks": [[54.540798, 22.0], [58.451302, 24.0], [59.012501, 143.0], [60.062401, 25.0], [61.9869, 421.0], [66.927399, 27.0], [68.312698, 26.0], [71.012398, 122.0], [73.028, 30.0], [89.022903, 183.0], [90.026199, 27.0], [92.177399, 53.0], [99.4086, 28.0], [101.023102, 62.0], [107.275902, 26.0], [108.894096, 28.0], [110.393402, 31.0], [113.0233, 52.0], [119.034203, 45.0], [119.945602, 117.0], [123.043701, 31.0], [125.023201, 73.0], [129.974396, 100.0], [137.023499, 49.0], [140.695999, 31.0], [146.964706, 75.0], [161.044693, 42.0], [174.955704, 33.0], [179.055206, 166.0], [201.016403, 76.0], [211.076096, 999.0], [212.079193, 118.0], [289.072601, 33.0], [327.087891, 120.0], [425.022705, 53.0], [438.02301, 29.0], [545.064209, 46.0], [578.134094, 39.0], [660.960571, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 236.0541 Da; putative annotation: N/A; putative formula: C9H16O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep2:scan:1731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341672", "EXTRACTSCAN": "20133", "SCANS": "20133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ira-8901000000-f2ea1c8cbe749f9d60c2"}, "peaks": [[57.0345, 63.0], [59.013699, 395.0], [71.013901, 365.0], [72.993202, 269.0], [73.029602, 416.0], [75.008904, 145.0], [78.919098, 70.0], [78.959198, 201.0], [80.965302, 61.0], [83.014, 131.0], [85.029602, 553.0], [86.025002, 58.0], [87.008904, 379.0], [89.024498, 251.0], [95.013901, 110.0], [96.960197, 463.0], [96.969704, 149.0], [97.029602, 94.0], [99.009003, 211.0], [99.045403, 67.0], [100.040604, 64.0], [101.024498, 669.0], [103.0037, 92.0], [111.008904, 295.0], [113.024597, 999.0], [115.040199, 122.0], [117.019501, 78.0], [125.024597, 112.0], [127.040298, 308.0], [129.019608, 230.0], [131.035202, 75.0], [139.003998, 138.0], [143.0354, 159.0], [145.050797, 371.0], [157.014496, 74.0], [161.0457, 109.0], [171.006805, 156.0], [171.030197, 164.0], [175.025497, 123.0], [189.041107, 73.0], [193.072403, 82.0], [243.098999, 59.0], [321.083099, 92.0], [339.13031, 65.0], [353.14679, 118.0], [355.064697, 62.0], [399.053802, 198.0], [399.094208, 281.0], [399.1315, 68.0], [399.151489, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 35.9758 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341673", "EXTRACTSCAN": "20134", "SCANS": "20134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r6-7910000000-e72de1425247240046cb"}, "peaks": [[89.025101, 447.0], [92.050201, 999.0], [116.050102, 306.0], [119.048599, 516.0], [142.067795, 169.0], [163.0439, 121.0], [171.094894, 743.0], [215.082596, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 174.1049 Da; putative annotation: N/A; putative formula: C5H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:10755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341674", "EXTRACTSCAN": "20135", "SCANS": "20135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1439000000-d93f7b75bbeabb769b5e"}, "peaks": [[59.0131, 46.0], [60.072899, 33.0], [63.827301, 33.0], [71.013298, 84.0], [71.900703, 35.0], [78.420403, 34.0], [81.301697, 37.0], [83.049797, 66.0], [85.029099, 86.0], [89.024002, 68.0], [99.008499, 42.0], [105.088303, 34.0], [107.4487, 34.0], [107.811302, 33.0], [109.029503, 68.0], [113.024498, 138.0], [121.029503, 326.0], [125.024399, 60.0], [127.272102, 35.0], [129.5392, 36.0], [135.045105, 68.0], [147.816406, 38.0], [157.565094, 36.0], [169.014099, 86.0], [191.107605, 435.0], [192.111603, 81.0], [203.071396, 95.0], [205.087097, 192.0], [246.082504, 36.0], [273.106201, 35.0], [284.032715, 185.0], [285.037292, 38.0], [296.056488, 74.0], [299.055695, 310.0], [301.035095, 213.0], [313.144501, 999.0], [314.148407, 282.0], [314.197906, 42.0], [315.160492, 619.0], [324.611389, 36.0], [325.107605, 179.0], [327.123505, 317.0], [392.423492, 38.0], [408.016907, 36.0], [409.637604, 38.0], [421.684814, 35.0], [431.09729, 50.0], [437.566101, 40.0], [447.149506, 42.0], [466.369995, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO01044 Hexahydrocurcumin (delta mass: 37.9685 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:6476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341675", "EXTRACTSCAN": "20136", "SCANS": "20136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0539000000-fe95999e90289dba6f08"}, "peaks": [[82.033897, 11.0], [103.056602, 12.0], [104.062401, 12.0], [109.046097, 16.0], [110.063599, 32.0], [112.042099, 13.0], [113.0737, 16.0], [125.870499, 20.0], [127.052498, 77.0], [127.869698, 38.0], [128.0345, 14.0], [128.052505, 10.0], [128.057999, 26.0], [141.863693, 11.0], [147.0457, 49.0], [148.048004, 24.0], [163.085999, 44.0], [164.072601, 77.0], [164.088898, 52.0], [165.071899, 23.0], [165.079498, 54.0], [180.050293, 40.0], [181.103699, 55.0], [182.100403, 22.0], [206.097, 24.0], [207.096603, 43.0], [217.133499, 36.0], [218.139099, 80.0], [225.109497, 54.0], [231.117996, 46.0], [232.119507, 108.0], [262.130493, 37.0], [279.097198, 15.0], [302.158508, 10.0], [329.171814, 93.0], [371.96579, 17.0], [373.162811, 999.0], [373.22641, 35.0], [411.096588, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 825.6265 Da; putative annotation: N/A; putative formula: C54H83NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1004.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:7613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341676", "EXTRACTSCAN": "20137", "SCANS": "20137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wti-7900000000-49aba686bbd30ad40083"}, "peaks": [[71.012199, 719.0], [73.027802, 127.0], [81.0327, 10.0], [83.012199, 50.0], [85.027901, 153.0], [87.007301, 56.0], [89.022797, 838.0], [92.926598, 40.0], [95.012398, 85.0], [97.028099, 67.0], [99.007401, 20.0], [101.023003, 999.0], [113.023102, 482.0], [115.039001, 14.0], [119.033699, 611.0], [131.033707, 20.0], [143.033997, 131.0], [161.044601, 117.0], [167.072098, 12.0], [179.055496, 221.0], [198.693893, 12.0], [221.066498, 65.0], [221.506805, 10.0], [223.760605, 11.0], [235.784698, 11.0], [241.534302, 11.0], [291.268097, 12.0], [308.29599, 23.0], [309.279602, 70.0], [315.853607, 12.0], [334.312103, 76.0], [376.320709, 15.0], [379.939392, 11.0], [413.657013, 11.0], [435.522186, 11.0], [583.065002, 11.0], [644.600708, 19.0], [664.809692, 11.0], [867.987305, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 499.2675 Da; putative annotation: N/A; putative formula: C27H37N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:2169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341677", "EXTRACTSCAN": "20138", "SCANS": "20138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wnc-6921214000-7981c31064c39b68006d"}, "peaks": [[58.8438, 101.0], [59.012402, 131.0], [60.6628, 100.0], [65.455597, 96.0], [68.774597, 91.0], [70.1465, 101.0], [89.0233, 178.0], [92.6567, 239.0], [92.662598, 528.0], [100.038902, 577.0], [101.023499, 447.0], [104.124702, 113.0], [119.033897, 662.0], [160.060699, 213.0], [198.506699, 116.0], [220.083099, 220.0], [230.702103, 118.0], [230.745407, 118.0], [237.766296, 134.0], [307.511993, 125.0], [330.576385, 148.0], [399.6026, 132.0], [410.203308, 640.0], [545.938721, 141.0], [588.082397, 118.0], [631.294373, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of O-Acetyl-L-serine - 30.0 eV (delta mass: 226.231 Da; putative annotation: N/A; putative formula: C15H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:5468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341678", "EXTRACTSCAN": "20139", "SCANS": "20139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-5902000000-fdb7fa27f6020edeee3c"}, "peaks": [[59.012402, 23.0], [60.991699, 18.0], [61.987202, 20.0], [70.028503, 22.0], [72.007599, 10.0], [72.044098, 40.0], [74.023399, 874.0], [75.779099, 10.0], [78.403503, 11.0], [84.044403, 311.0], [84.388901, 12.0], [100.038902, 46.0], [102.055, 57.0], [104.034103, 694.0], [116.0252, 14.0], [116.0336, 999.0], [116.042999, 16.0], [146.045197, 219.0], [166.347397, 12.0], [285.242889, 50.0], [292.264313, 90.0], [324.256409, 82.0], [342.266998, 293.0], [354.265991, 14.0], [372.277008, 215.0], [372.318604, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 530.2515 Da; putative annotation: N/A; putative formula: C29H38O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:8_Schmitt_Kopplin_A45M_Neg_MS2_1_28_07_2021:scan:2977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341679", "EXTRACTSCAN": "20140", "SCANS": "20140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000003900-8716cadf93a657ea0a77"}, "peaks": [[400.233185, 149.0], [453.1586, 276.0], [529.236206, 276.0], [619.28833, 276.0], [627.254272, 276.0], [663.298889, 276.0], [663.304077, 276.0], [695.263977, 276.0], [695.266724, 276.0], [695.271973, 276.0], [695.274719, 276.0], [695.282776, 425.0], [695.288208, 425.0], [695.309692, 276.0], [695.325928, 574.0], [695.336609, 574.0], [695.34198, 425.0], [695.360779, 276.0], [695.371582, 276.0], [697.283386, 276.0], [697.334595, 425.0], [705.273926, 276.0], [709.287476, 276.0], [741.184326, 276.0], [741.200989, 425.0], [741.20929, 276.0], [741.226013, 574.0], [741.228821, 574.0], [741.234314, 574.0], [741.242676, 850.0], [741.250977, 574.0], [741.25647, 574.0], [741.264893, 574.0], [741.273193, 574.0], [741.278687, 574.0], [741.281616, 574.0], [741.295471, 999.0], [741.30658, 425.0], [741.312073, 850.0], [741.320374, 850.0], [741.331482, 425.0], [741.337097, 425.0], [741.342712, 701.0], [741.348206, 850.0], [741.353821, 425.0], [741.359314, 425.0], [741.367676, 425.0], [741.375977, 276.0], [741.387085, 276.0], [741.395386, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 43.9886 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341680", "EXTRACTSCAN": "20141", "SCANS": "20141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9370000000-bc4156b3a3bd37637300"}, "peaks": [[59.014702, 568.0], [73.031403, 19.0], [77.039497, 35.0], [78.918701, 10.0], [88.041199, 974.0], [88.051903, 16.0], [93.037201, 16.0], [121.029099, 47.0], [122.060501, 13.0], [123.059998, 19.0], [125.029701, 79.0], [137.064606, 27.0], [151.052795, 49.0], [153.065796, 21.0], [153.078003, 21.0], [168.065994, 29.0], [169.134705, 111.0], [172.098801, 138.0], [195.070099, 51.0], [195.114197, 75.0], [197.043396, 24.0], [213.078201, 33.0], [213.125198, 999.0], [239.105103, 44.0], [257.069305, 168.0], [257.116913, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 312.1366 Da; putative annotation: N/A; putative formula: C12H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-3_NEG:scan:4312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341681", "EXTRACTSCAN": "20142", "SCANS": "20142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0097000000-be6913b55525bfcc1c6c"}, "peaks": [[78.959396, 57.0], [152.996597, 108.0], [179.108902, 60.0], [245.123398, 16.0], [245.155807, 307.0], [255.233704, 230.0], [271.135498, 63.0], [277.217804, 78.0], [289.145599, 999.0], [295.208588, 15.0], [311.202301, 68.0], [313.218414, 103.0], [339.197906, 227.0], [357.208313, 972.0], [391.2258, 24.0], [409.235199, 20.0], [413.212006, 11.0], [669.341919, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 53.987 Da; putative annotation: N/A; putative formula: CH-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_C6_676:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341682", "EXTRACTSCAN": "20143", "SCANS": "20143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mo-3900000000-9ea71e37e6cefdbaa3df"}, "peaks": [[52.545898, 11.0], [54.569698, 11.0], [59.0131, 478.0], [59.016102, 21.0], [60.6553, 12.0], [66.4636, 12.0], [71.013199, 39.0], [72.992302, 28.0], [75.008102, 298.0], [87.008202, 38.0], [89.0242, 18.0], [91.039703, 64.0], [101.041397, 38.0], [102.331398, 14.0], [103.003502, 286.0], [117.0364, 253.0], [117.357201, 16.0], [119.031998, 304.0], [120.969902, 21.0], [138.980103, 143.0], [149.134903, 14.0], [156.895493, 25.0], [156.942902, 41.0], [166.620895, 15.0], [177.040405, 227.0], [191.059799, 21.0], [191.073105, 999.0], [213.0177, 23.0], [230.979599, 39.0], [231.028397, 99.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 572.1526 Da; putative annotation: N/A; putative formula: C26H24N10O2S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341683", "EXTRACTSCAN": "20144", "SCANS": "20144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0171-2910000000-37ac964b23fe6d66fb20"}, "peaks": [[57.0345, 93.0], [60.543999, 64.0], [67.992996, 69.0], [71.050697, 66.0], [71.791199, 78.0], [74.726898, 70.0], [81.034599, 409.0], [83.013702, 149.0], [93.034698, 134.0], [95.013901, 82.0], [95.050102, 117.0], [97.029701, 195.0], [99.045403, 196.0], [100.9244, 90.0], [109.0299, 422.0], [117.933098, 80.0], [121.0299, 124.0], [123.045303, 416.0], [125.024597, 735.0], [125.032799, 131.0], [133.0298, 176.0], [137.024597, 392.0], [149.025101, 135.0], [151.040405, 200.0], [161.024704, 305.0], [163.004196, 168.0], [163.041595, 91.0], [164.012497, 103.0], [165.018494, 104.0], [167.035202, 999.0], [175.040604, 146.0], [177.019196, 217.0], [179.034393, 114.0], [187.039993, 174.0], [197.045807, 345.0], [205.050598, 96.0], [245.081802, 90.0], [269.044586, 90.0], [271.995392, 92.0], [281.047607, 100.0], [289.071289, 544.0], [299.056488, 120.0], [315.051788, 117.0], [349.185913, 97.0], [363.200195, 96.0], [449.0867, 229.0], [479.100098, 137.0], [509.068298, 111.0], [648.681519, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Quinolinamine, 6-[(1,1-dimethylethyl)sulfonyl]-N-(5-fluoro-1H-indazol-3-yl)- (delta mass: 18.0135 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC11:scan:11795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341684", "EXTRACTSCAN": "20145", "SCANS": "20145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-0059000000-32f302a37b3397181b0b"}, "peaks": [[211.156204, 71.0], [276.093994, 478.0], [277.090302, 492.0], [279.109497, 71.0], [309.041595, 999.0], [397.115387, 806.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 271.0554 Da; putative annotation: N/A; putative formula: C8H9N5O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341685", "EXTRACTSCAN": "20146", "SCANS": "20146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-6963000000-7ce807017ef7ea39091c"}, "peaks": [[59.0135, 181.0], [59.013901, 220.0], [59.014301, 155.0], [67.338997, 187.0], [67.3396, 324.0], [67.340103, 426.0], [67.340599, 321.0], [67.341103, 166.0], [87.007599, 221.0], [87.0084, 326.0], [87.009201, 299.0], [87.009903, 184.0], [89.023102, 149.0], [89.023903, 238.0], [89.024696, 235.0], [89.025497, 146.0], [96.959801, 148.0], [113.0243, 154.0], [116.925499, 299.0], [116.926697, 628.0], [116.927902, 979.0], [116.9291, 999.0], [116.930298, 641.0], [116.931503, 298.0], [161.045105, 148.0], [179.053802, 232.0], [179.056, 302.0], [179.058304, 228.0], [179.108002, 161.0], [197.115707, 154.0], [197.118301, 190.0], [223.130096, 259.0], [223.133301, 389.0], [223.136398, 361.0], [223.139603, 221.0], [241.138504, 267.0], [241.142105, 440.0], [241.145599, 501.0], [241.1492, 344.0], [241.152695, 179.0], [267.118195, 161.0], [267.122406, 250.0], [267.126495, 240.0], [267.130615, 154.0], [341.094513, 198.0], [341.100494, 394.0], [341.106415, 588.0], [341.112396, 542.0], [341.118408, 335.0], [341.12439, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 122.0732 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341686", "EXTRACTSCAN": "20147", "SCANS": "20147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9515000000-db7c0da541395f056398"}, "peaks": [[51.118801, 90.0], [59.013, 187.0], [69.0336, 95.0], [71.012901, 164.0], [71.102203, 86.0], [72.992302, 344.0], [73.028603, 229.0], [75.007797, 999.0], [79.956596, 101.0], [80.964302, 295.0], [81.0336, 108.0], [81.870102, 79.0], [85.028603, 203.0], [87.007698, 373.0], [87.044098, 108.0], [89.023697, 93.0], [95.048897, 137.0], [97.028297, 96.0], [97.065804, 84.0], [99.044403, 182.0], [101.0233, 102.0], [111.044403, 89.0], [112.026199, 87.0], [113.023598, 179.0], [115.0392, 119.0], [117.019302, 83.0], [121.065598, 78.0], [123.0439, 92.0], [125.059898, 138.0], [127.039001, 96.0], [129.019104, 98.0], [131.034393, 172.0], [137.059998, 133.0], [139.076004, 200.0], [151.074997, 115.0], [157.050507, 120.0], [161.095093, 82.0], [162.038895, 79.0], [165.092499, 88.0], [175.112305, 127.0], [219.914398, 358.0], [219.941193, 162.0], [271.109009, 145.0], [303.093903, 97.0], [303.1315, 133.0], [311.115204, 113.0], [327.162292, 87.0], [329.124512, 797.0], [347.085205, 446.0], [347.132202, 976.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 160.0737 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_2:scan:490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341687", "EXTRACTSCAN": "20148", "SCANS": "20148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umr-9713000000-10a836e3805ef8cd2f66"}, "peaks": [[57.033401, 130.0], [59.012901, 727.0], [71.012802, 388.0], [72.992104, 166.0], [73.028397, 309.0], [75.007896, 110.0], [78.958099, 95.0], [80.963997, 125.0], [81.033401, 78.0], [83.012901, 174.0], [85.028503, 892.0], [85.999901, 101.0], [87.007599, 87.0], [87.044098, 98.0], [89.023499, 116.0], [97.028198, 164.0], [98.024498, 80.0], [99.007797, 161.0], [99.044197, 84.0], [101.023499, 485.0], [109.028801, 71.0], [110.023399, 130.0], [113.023201, 471.0], [115.039101, 191.0], [123.044098, 85.0], [124.039902, 84.0], [125.023003, 114.0], [145.050095, 121.0], [148.076599, 96.0], [152.070007, 88.0], [160.059692, 78.0], [160.841705, 121.0], [177.076401, 999.0], [178.086304, 83.0], [190.086197, 76.0], [220.397903, 410.0], [247.099503, 107.0], [291.127686, 87.0], [303.162598, 85.0], [309.102509, 290.0], [335.079102, 93.0], [353.091614, 564.0], [353.135406, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 954.4829 Da; putative annotation: N/A; putative formula: C62H70N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341688", "EXTRACTSCAN": "20149", "SCANS": "20149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7910002000-d56161d3d82bce33cb69"}, "peaks": [[83.012604, 73.0], [85.024002, 28.0], [85.028198, 207.0], [86.055496, 32.0], [87.007401, 46.0], [89.023201, 538.0], [95.012802, 64.0], [99.007103, 41.0], [101.023201, 786.0], [108.358299, 29.0], [112.984497, 57.0], [113.023201, 524.0], [119.033798, 244.0], [119.087799, 31.0], [125.0233, 85.0], [131.033707, 168.0], [143.033905, 124.0], [159.029297, 57.0], [161.044601, 484.0], [179.055206, 301.0], [181.800705, 36.0], [221.066101, 401.0], [227.557007, 35.0], [231.274796, 33.0], [250.922806, 36.0], [305.0896, 52.0], [323.098114, 75.0], [485.150604, 101.0], [589.375122, 40.0], [598.552429, 36.0], [601.374512, 196.0], [602.375183, 73.0], [643.383179, 252.0], [644.387817, 102.0], [679.02887, 38.0], [713.677002, 42.0], [763.424988, 139.0], [764.437988, 67.0], [985.507324, 62.0], [1087.533203, 999.0], [1088.534058, 542.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 158.1101 Da; putative annotation: N/A; putative formula: C12H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341689", "EXTRACTSCAN": "20150", "SCANS": "20150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9831000000-ae5c0dd04cfedd9bb1fd"}, "peaks": [[57.033401, 843.0], [59.012501, 999.0], [60.992001, 170.0], [71.012398, 259.0], [71.0494, 187.0], [72.991798, 195.0], [73.028, 406.0], [73.0364, 125.0], [80.963997, 130.0], [83.048698, 228.0], [85.028503, 221.0], [87.007599, 282.0], [95.049004, 225.0], [96.958504, 228.0], [97.027702, 383.0], [99.0439, 251.0], [109.0644, 283.0], [111.043404, 302.0], [111.078697, 130.0], [113.022598, 171.0], [121.064697, 278.0], [123.043404, 173.0], [123.080299, 139.0], [125.058899, 267.0], [135.0793, 340.0], [137.059906, 207.0], [137.094894, 124.0], [138.054199, 154.0], [140.070801, 132.0], [147.079193, 214.0], [151.074997, 184.0], [152.068405, 148.0], [161.0961, 211.0], [163.073898, 146.0], [175.078003, 168.0], [175.110107, 293.0], [177.088699, 174.0], [177.125504, 157.0], [178.287796, 151.0], [191.104095, 185.0], [199.108994, 134.0], [201.126297, 527.0], [203.106796, 195.0], [205.121796, 165.0], [219.137299, 250.0], [245.113495, 264.0], [245.163193, 153.0], [263.126312, 441.0], [307.151886, 242.0], [351.128815, 684.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 44.0627 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_105:scan:2785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341690", "EXTRACTSCAN": "20151", "SCANS": "20151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0003900000-bfb6c25252cab73cac8a"}, "peaks": [[182.906097, 27.0], [211.094101, 26.0], [255.216797, 29.0], [264.717194, 28.0], [272.986511, 56.0], [279.231293, 26.0], [283.252197, 39.0], [318.999512, 33.0], [325.333588, 48.0], [336.140686, 24.0], [338.62439, 33.0], [340.351715, 29.0], [341.274994, 43.0], [346.826599, 25.0], [349.111786, 24.0], [351.083191, 26.0], [353.05481, 35.0], [355.178802, 107.0], [357.251495, 63.0], [359.062408, 47.0], [362.580414, 23.0], [369.298492, 145.0], [384.786987, 57.0], [387.186188, 263.0], [389.419403, 60.0], [395.287201, 49.0], [398.468506, 104.0], [399.170807, 54.0], [401.188812, 35.0], [407.129913, 156.0], [413.285492, 134.0], [415.222595, 63.0], [416.2341, 28.0], [427.00061, 36.0], [429.008698, 221.0], [429.555115, 47.0], [430.306305, 168.0], [431.172211, 999.0], [432.255493, 25.0], [437.19101, 77.0], [439.195892, 187.0], [442.785187, 53.0], [443.37851, 56.0], [447.391113, 35.0], [452.605804, 52.0], [453.353607, 82.0], [456.137207, 33.0], [457.291809, 366.0], [466.074402, 34.0], [475.009705, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 160.0737 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341691", "EXTRACTSCAN": "20152", "SCANS": "20152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9533000000-1c9704e0a6d9c144130e"}, "peaks": [[57.0336, 92.0], [59.012901, 999.0], [71.012703, 477.0], [72.992203, 342.0], [73.028503, 294.0], [75.007896, 403.0], [83.012703, 225.0], [83.049202, 92.0], [85.028503, 587.0], [87.007797, 295.0], [87.044296, 84.0], [89.023399, 219.0], [95.012703, 111.0], [97.028503, 108.0], [99.044197, 161.0], [101.0233, 485.0], [103.038803, 102.0], [109.028397, 114.0], [109.065201, 80.0], [111.007698, 115.0], [111.043999, 132.0], [112.015701, 88.0], [113.023598, 185.0], [115.0392, 108.0], [123.044098, 81.0], [127.039299, 163.0], [129.018707, 147.0], [136.075104, 74.0], [137.023499, 77.0], [138.054993, 123.0], [139.039093, 81.0], [145.049896, 76.0], [175.087494, 208.0], [177.076401, 365.0], [192.1026, 79.0], [193.097702, 97.0], [203.1185, 163.0], [221.253906, 250.0], [231.0867, 85.0], [235.072006, 220.0], [247.080399, 104.0], [261.123688, 379.0], [277.128601, 186.0], [279.098785, 109.0], [279.132996, 276.0], [287.112701, 94.0], [303.152008, 82.0], [305.114288, 164.0], [323.087585, 376.0], [323.128693, 986.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 126.0222 Da; putative annotation: N/A; putative formula: C8H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341692", "EXTRACTSCAN": "20153", "SCANS": "20153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9621000000-3d517464f8dbf4c643d5"}, "peaks": [[55.017899, 90.0], [57.033501, 146.0], [59.012798, 500.0], [69.033501, 113.0], [71.012703, 485.0], [72.992104, 211.0], [73.028503, 304.0], [75.007797, 742.0], [81.0336, 227.0], [83.012901, 339.0], [85.028503, 413.0], [87.007797, 457.0], [89.023499, 137.0], [95.012703, 175.0], [97.028397, 261.0], [99.007698, 269.0], [99.044098, 86.0], [100.9869, 116.0], [101.0233, 481.0], [109.028503, 89.0], [110.023399, 93.0], [111.044197, 101.0], [113.023003, 383.0], [115.002403, 103.0], [115.039101, 167.0], [117.018501, 91.0], [125.023598, 208.0], [127.039101, 130.0], [129.018204, 103.0], [133.796295, 76.0], [141.0298, 109.0], [142.997803, 102.0], [143.034195, 73.0], [149.059204, 76.0], [152.784103, 76.0], [159.028595, 129.0], [161.081299, 86.0], [167.033905, 110.0], [173.045303, 103.0], [175.024704, 82.0], [176.071198, 87.0], [189.039993, 132.0], [225.675598, 126.0], [249.121399, 92.0], [261.088806, 146.0], [275.101807, 106.0], [275.136414, 97.0], [279.108093, 161.0], [293.11319, 404.0], [337.103607, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 324.1076 Da; putative annotation: Lactose; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC10:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341693", "EXTRACTSCAN": "20154", "SCANS": "20154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0739140000-588453a93b120747f2ea"}, "peaks": [[161.040802, 395.0], [161.042801, 281.0], [161.0448, 999.0], [161.046799, 340.0], [161.046799, 388.0], [161.046799, 674.0], [161.050797, 512.0], [162.050598, 311.0], [179.0513, 384.0], [179.053497, 422.0], [179.057693, 353.0], [179.059799, 269.0], [221.064697, 424.0], [221.069397, 350.0], [281.080109, 457.0], [281.082794, 346.0], [281.088104, 275.0], [281.09079, 275.0], [281.09079, 285.0], [323.100891, 353.0], [341.108185, 309.0], [341.108185, 334.0], [341.108185, 353.0], [341.111115, 287.0], [341.111115, 562.0], [341.114014, 277.0], [341.114014, 281.0], [341.114014, 300.0], [341.117004, 269.0], [341.117004, 296.0], [383.090088, 443.0], [383.105713, 275.0], [383.11499, 287.0], [383.118103, 260.0], [383.118103, 275.0], [383.118103, 395.0], [383.118103, 615.0], [425.129211, 424.0], [426.142212, 294.0], [443.145996, 302.0], [545.12738, 260.0], [545.168213, 306.0], [545.179321, 319.0], [545.183105, 266.0], [545.183105, 369.0], [587.1828, 374.0], [587.186707, 319.0], [587.186707, 418.0], [587.190491, 300.0], [588.192078, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 268.0946 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run240:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341694", "EXTRACTSCAN": "20155", "SCANS": "20155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w30-3960300000-985ee58fc3944ba7c34f"}, "peaks": [[71.013802, 306.0], [73.029404, 172.0], [83.013901, 57.0], [85.029404, 198.0], [87.008797, 35.0], [89.024399, 168.0], [95.014, 43.0], [97.029701, 46.0], [99.009003, 48.0], [101.024399, 448.0], [103.0401, 66.0], [108.021797, 90.0], [109.029602, 84.0], [113.024498, 197.0], [115.0401, 67.0], [119.035004, 68.0], [125.024498, 227.0], [131.034897, 68.0], [143.034897, 64.0], [145.050797, 50.0], [147.911102, 35.0], [147.921494, 75.0], [147.930801, 64.0], [147.939896, 36.0], [149.024506, 115.0], [151.040298, 49.0], [152.011505, 170.0], [153.019302, 60.0], [159.029999, 74.0], [161.045593, 302.0], [163.061295, 491.0], [164.047897, 134.0], [179.056503, 51.0], [190.063705, 92.0], [202.078796, 999.0], [202.095993, 196.0], [202.100601, 137.0], [205.071899, 64.0], [205.0867, 67.0], [208.037598, 57.0], [223.061295, 218.0], [223.097794, 45.0], [239.092606, 47.0], [265.093414, 62.0], [269.10321, 334.0], [385.149597, 76.0], [385.186615, 103.0], [431.119812, 297.0], [431.156006, 809.0], [431.191315, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Omeprazole (delta mass: 79.9575 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_44_Top10_NEG:scan:1369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341695", "EXTRACTSCAN": "20156", "SCANS": "20156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-8c7e4d35154449ca8369"}, "peaks": [[57.974701, 67.0], [57.975201, 93.0], [57.975601, 78.0], [57.976002, 38.0], [79.955498, 67.0], [79.9562, 167.0], [79.956902, 277.0], [79.957497, 329.0], [79.958199, 235.0], [79.9589, 126.0], [95.950203, 48.0], [95.951103, 89.0], [95.952003, 127.0], [95.952904, 109.0], [95.953697, 64.0], [96.958504, 93.0], [96.959396, 163.0], [96.960297, 218.0], [96.961197, 173.0], [96.962097, 99.0], [150.992706, 43.0], [150.994507, 93.0], [150.996201, 147.0], [150.998001, 151.0], [150.999802, 99.0], [151.001495, 48.0], [178.984604, 88.0], [178.986893, 322.0], [178.989197, 653.0], [178.991394, 999.0], [178.993698, 971.0], [178.996002, 619.0], [178.998199, 290.0], [179.000504, 81.0], [194.007599, 50.0], [194.010193, 168.0], [194.012802, 313.0], [194.015305, 447.0], [194.017899, 393.0], [194.020493, 239.0], [194.022995, 98.0], [273.964996, 95.0], [273.969299, 164.0], [273.973602, 199.0], [273.977905, 143.0], [273.982208, 76.0], [424.053986, 80.0], [424.062286, 126.0], [424.070587, 121.0], [424.078888, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 174.1066 Da; putative annotation: N/A; putative formula: C9H18OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:21_Lab_33_A15M_Neg_MS2_3_28_07_2021:scan:2162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341696", "EXTRACTSCAN": "20157", "SCANS": "20157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0219000000-dc3386ad0d9befd0fa84"}, "peaks": [[59.012699, 250.0], [68.995697, 250.0], [71.050102, 250.0], [83.049599, 250.0], [111.045403, 250.0], [113.024002, 375.0], [161.098495, 250.0], [163.109695, 250.0], [165.093903, 250.0], [173.098694, 250.0], [179.069794, 250.0], [181.088196, 375.0], [185.096405, 250.0], [191.097198, 125.0], [191.143799, 125.0], [197.099197, 125.0], [203.110992, 250.0], [203.144501, 250.0], [205.122803, 250.0], [221.154007, 250.0], [247.133698, 250.0], [297.11319, 250.0], [297.155396, 250.0], [297.180115, 250.0], [309.168915, 250.0], [323.18631, 250.0], [339.143707, 250.0], [339.153107, 375.0], [339.187012, 250.0], [341.155487, 250.0], [341.159302, 375.0], [341.180115, 375.0], [341.195099, 375.0], [349.163086, 250.0], [367.126801, 250.0], [385.100311, 250.0], [385.116394, 250.0], [385.134399, 999.0], [385.138397, 375.0], [385.142395, 375.0], [385.148407, 749.0], [385.154388, 500.0], [385.166412, 250.0], [385.168396, 250.0], [385.172485, 500.0], [385.184387, 500.0], [385.188507, 500.0], [385.196503, 250.0], [385.198486, 250.0], [385.222504, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 146.0581 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341697", "EXTRACTSCAN": "20158", "SCANS": "20158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kbk-8690000000-92aa29041574d09799d4"}, "peaks": [[53.038502, 82.0], [59.012798, 743.0], [62.98, 88.0], [69.033997, 112.0], [71.012802, 146.0], [73.028702, 149.0], [87.007797, 93.0], [89.023399, 999.0], [94.484901, 91.0], [97.028603, 168.0], [99.008003, 211.0], [101.023399, 158.0], [113.023598, 126.0], [127.040001, 109.0], [127.050797, 255.0], [128.034607, 92.0], [129.018707, 164.0], [141.018906, 211.0], [146.657196, 100.0], [161.045105, 161.0], [163.060898, 518.0], [163.073898, 109.0], [178.213898, 104.0], [201.040405, 347.0], [222.448395, 131.0], [251.1138, 447.0], [279.146698, 691.0], [297.062805, 115.0], [297.108398, 294.0], [297.156891, 719.0], [297.194092, 234.0], [297.243805, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 128.091 Da; putative annotation: N/A; putative formula: C2H8N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_A_NEG:scan:5207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341698", "EXTRACTSCAN": "20159", "SCANS": "20159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0091000000-18945e0133838bc55978"}, "peaks": [[181.084702, 23.0], [183.1008, 14.0], [209.079498, 999.0], [269.130402, 11.0], [293.212494, 15.0], [319.229401, 15.0], [337.159698, 47.0], [337.201508, 48.0], [337.245209, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 114.0257 Da; putative annotation: N/A; putative formula: C4H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341699", "EXTRACTSCAN": "20160", "SCANS": "20160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9501000000-334eba45ef5cdb21c7f5"}, "peaks": [[55.019001, 683.0], [57.034599, 189.0], [59.014, 999.0], [69.034698, 422.0], [71.014, 942.0], [72.992996, 223.0], [83.013802, 196.0], [85.029602, 356.0], [87.008698, 231.0], [89.024498, 591.0], [97.029404, 411.0], [99.045502, 127.0], [101.024498, 483.0], [113.0243, 568.0], [113.267403, 110.0], [119.035202, 314.0], [125.024399, 877.0], [141.019394, 223.0], [143.0354, 617.0], [215.554794, 246.0], [218.442795, 110.0], [304.821106, 241.0], [305.044708, 660.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 276.2084 Da; putative annotation: N/A; putative formula: C12H29N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:7282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341700", "EXTRACTSCAN": "20161", "SCANS": "20161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900300000-a5b3bf96d85f8bac73ef"}, "peaks": [[108.020203, 13.0], [121.028, 18.0], [122.035896, 23.0], [123.043701, 199.0], [123.052803, 10.0], [137.022995, 11.0], [149.023102, 18.0], [150.031006, 377.0], [151.038803, 999.0], [152.042007, 14.0], [235.170303, 14.0], [275.200714, 11.0], [293.211792, 17.0], [401.267487, 17.0], [427.248505, 336.0], [428.248993, 13.0], [445.258698, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 728.224 Da; putative annotation: N/A; putative formula: C40H36N6O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_9_T10_NEG:scan:6059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341701", "EXTRACTSCAN": "20162", "SCANS": "20162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8913000000-31a46d68f73c56899b5b"}, "peaks": [[71.012299, 407.0], [71.012802, 733.0], [71.013397, 999.0], [71.014, 816.0], [71.014503, 486.0], [71.015099, 178.0], [83.013397, 142.0], [85.028297, 158.0], [85.029099, 241.0], [85.0298, 229.0], [85.030502, 145.0], [87.008301, 132.0], [89.023102, 211.0], [89.023903, 341.0], [89.024696, 367.0], [89.025497, 243.0], [97.028503, 149.0], [97.029503, 196.0], [97.030403, 149.0], [101.021698, 134.0], [101.022697, 348.0], [101.023598, 581.0], [101.024597, 668.0], [101.025497, 468.0], [101.026497, 249.0], [113.022598, 152.0], [113.023804, 228.0], [113.024902, 215.0], [113.026001, 139.0], [161.041794, 309.0], [161.043701, 526.0], [161.045593, 654.0], [161.047607, 490.0], [161.0495, 279.0], [179.051605, 152.0], [179.053802, 266.0], [179.056107, 345.0], [179.058395, 264.0], [179.060699, 152.0], [221.060394, 142.0], [221.063507, 245.0], [221.066696, 309.0], [221.069794, 229.0], [323.096497, 136.0], [323.10199, 151.0], [383.106995, 316.0], [383.114105, 519.0], [383.121185, 572.0], [383.128387, 391.0], [383.135498, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SEROTONIN (delta mass: 198.0962 Da; putative annotation: N/A; putative formula: C14H15O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2110092_neg:scan:3597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341702", "EXTRACTSCAN": "20163", "SCANS": "20163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0901000000-80619907092e1c18c28f"}, "peaks": [[71.050003, 10.0], [72.992897, 23.0], [75.008499, 10.0], [101.024399, 119.0], [175.097504, 999.0], [285.149902, 15.0], [305.055908, 37.0], [329.139191, 30.0], [329.176086, 16.0], [373.129791, 29.0], [373.163788, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 59.0366 Da; putative annotation: N/A; putative formula: C2H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_E8_n:scan:24", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341703", "EXTRACTSCAN": "20164", "SCANS": "20164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-b4a0fd659e8ef202dd53"}, "peaks": [[52.857101, 40.0], [53.1749, 33.0], [54.968498, 38.0], [57.609798, 33.0], [58.0284, 188.0], [58.201302, 31.0], [58.9035, 32.0], [59.012402, 54.0], [60.967899, 34.0], [66.148697, 35.0], [68.208298, 39.0], [71.012299, 50.0], [72.024597, 35.0], [73.724701, 38.0], [79.003502, 40.0], [81.568497, 39.0], [83.718903, 41.0], [86.038803, 42.0], [103.002403, 55.0], [103.9189, 51.0], [108.044197, 140.0], [133.052505, 52.0], [136.3853, 52.0], [144.044006, 118.0], [149.107101, 71.0], [153.0159, 56.0], [160.085205, 43.0], [162.055099, 999.0], [176.479401, 41.0], [177.102295, 145.0], [193.097504, 51.0], [220.983704, 49.0], [221.092697, 93.0], [221.154099, 67.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 375.2601 Da; putative annotation: N/A; putative formula: C23H37NOS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_74:scan:26958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341704", "EXTRACTSCAN": "20165", "SCANS": "20165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8a-0200900000-d4b7c09fd1ee70e83ecc"}, "peaks": [[151.034195, 958.0], [480.289886, 999.0], [480.303802, 712.0], [498.307495, 857.0], [499.308197, 712.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 141.9448 Da; putative annotation: N/A; putative formula: C4H-1O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:5041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341705", "EXTRACTSCAN": "20166", "SCANS": "20166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9885000000-b04326b3fe81a32f31b4"}, "peaks": [[53.205799, 17.0], [57.032902, 16.0], [59.009499, 23.0], [59.012402, 216.0], [71.012299, 129.0], [72.9916, 137.0], [73.028, 49.0], [74.023201, 23.0], [75.007202, 244.0], [79.955597, 45.0], [82.613899, 15.0], [85.028, 172.0], [87.007103, 71.0], [87.764503, 17.0], [89.022797, 361.0], [95.012199, 34.0], [99.006897, 30.0], [100.903702, 21.0], [101.022598, 64.0], [101.059097, 62.0], [102.944603, 20.0], [103.0019, 87.0], [104.803596, 17.0], [113.022697, 355.0], [116.009697, 27.0], [117.017303, 22.0], [121.027901, 42.0], [131.033096, 63.0], [133.012299, 31.0], [154.886902, 30.0], [157.012695, 26.0], [158.080307, 39.0], [171.026001, 140.0], [175.022598, 27.0], [176.986694, 40.0], [185.996399, 20.0], [187.005402, 53.0], [189.481705, 15.0], [193.0336, 279.0], [200.983994, 82.0], [208.987198, 44.0], [209.983307, 43.0], [226.997803, 227.0], [240.976593, 18.0], [252.977203, 766.0], [253.972702, 170.0], [265.046387, 72.0], [270.987091, 36.0], [335.049896, 42.0], [335.133087, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Mercaptomethylbenzimidazole (delta mass: 134.073 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002517:Neg_AB8n2_Ac10_1_TP6i:scan:239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341706", "EXTRACTSCAN": "20167", "SCANS": "20167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-27fd668c668b8b617849"}, "peaks": [[68.995499, 13.0], [112.985397, 24.0], [131.061203, 51.0], [147.056198, 98.0], [162.025497, 511.0], [163.0168, 11.0], [163.033295, 999.0], [164.0215, 15.0], [177.048904, 295.0], [183.011795, 14.0], [279.096008, 89.0], [297.106415, 318.0], [297.151001, 34.0], [297.242188, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABINOSE (delta mass: 73.9996 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:36_OS6_M_SAMPLE_Env_C12_Neg:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341707", "EXTRACTSCAN": "20168", "SCANS": "20168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl0-9610000000-cba319d0fae2e58721f9"}, "peaks": [[71.012299, 999.0], [72.9916, 536.0], [73.028, 253.0], [75.007202, 112.0], [76.286598, 79.0], [79.7892, 72.0], [79.955902, 370.0], [80.963799, 672.0], [83.0121, 105.0], [85.028, 177.0], [87.0075, 222.0], [89.023003, 498.0], [93.971497, 209.0], [97.028, 145.0], [99.0075, 96.0], [101.023102, 438.0], [103.002296, 921.0], [105.018799, 90.0], [113.022797, 308.0], [121.443298, 79.0], [125.0233, 112.0], [133.012894, 681.0], [143.033401, 132.0], [163.023499, 295.0], [182.278397, 96.0], [223.045593, 718.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 149.1046 Da; putative annotation: N/A; putative formula: C7H11N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:CQ3-ESIneg_01_30841:scan:1134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341708", "EXTRACTSCAN": "20169", "SCANS": "20169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-413a0515a3503bcf4070"}, "peaks": [[115.974602, 61.0], [116.011803, 61.0], [116.031601, 64.0], [116.050797, 237.0], [116.625603, 123.0], [127.992996, 64.0], [144.045807, 321.0], [162.056503, 296.0], [172.041, 999.0], [172.453506, 84.0], [172.582199, 67.0], [173.047699, 156.0], [262.120911, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 212.1146 Da; putative annotation: N/A; putative formula: C12H21O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:1640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341709", "EXTRACTSCAN": "20170", "SCANS": "20170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0440900000-4482ca4a17aecde052f5"}, "peaks": [[116.069901, 32.0], [142.971695, 59.0], [149.108398, 36.0], [169.134094, 262.0], [193.098297, 14.0], [193.978607, 41.0], [197.1306, 28.0], [213.1241, 385.0], [226.156296, 96.0], [270.145111, 65.0], [324.147614, 53.0], [407.220306, 20.0], [407.234406, 40.0], [425.240295, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 185.0091 Da; putative annotation: N/A; putative formula: C3H8NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341710", "EXTRACTSCAN": "20171", "SCANS": "20171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0914400000-4df0fc44db072efa4e67"}, "peaks": [[145.005905, 19.0], [148.730804, 31.0], [148.740997, 30.0], [148.750702, 102.0], [148.761002, 27.0], [173.5448, 148.0], [181.838501, 25.0], [184.001495, 999.0], [197.150894, 26.0], [274.031494, 35.0], [286.033905, 148.0], [316.152313, 26.0], [341.110413, 48.0], [346.053589, 58.0], [364.066315, 541.0], [365.068787, 46.0], [406.075714, 176.0], [436.088989, 289.0], [466.098602, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 362.3034 Da; putative annotation: N/A; putative formula: C21H38N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:3809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341711", "EXTRACTSCAN": "20172", "SCANS": "20172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2930000000-5a6106ed0d4e042f7f96"}, "peaks": [[58.887699, 53.0], [74.005898, 174.0], [78.957802, 294.0], [82.028801, 197.0], [107.060097, 94.0], [112.059601, 70.0], [125.0709, 251.0], [128.034393, 826.0], [151.050293, 170.0], [169.060898, 703.0], [171.076904, 161.0], [185.038406, 637.0], [194.377197, 66.0], [203.048798, 167.0], [205.825806, 71.0], [229.028793, 999.0], [280.916687, 62.0], [303.136993, 72.0], [303.169312, 93.0], [309.914215, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 510.2319 Da; putative annotation: N/A; putative formula: C25H39N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341712", "EXTRACTSCAN": "20173", "SCANS": "20173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3890000000-ee6d69592a5c8ba9c3ff"}, "peaks": [[58.234001, 23.0], [59.012798, 40.0], [59.890499, 27.0], [61.083302, 25.0], [75.007698, 28.0], [85.028297, 102.0], [96.779297, 25.0], [99.007599, 82.0], [101.0597, 366.0], [113.023201, 28.0], [129.018295, 234.0], [154.823807, 27.0], [159.029297, 151.0], [177.039505, 201.0], [277.092102, 50.0], [279.10849, 999.0], [360.678009, 31.0], [375.522308, 28.0], [506.531799, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 32.0188 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:10136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341713", "EXTRACTSCAN": "20174", "SCANS": "20174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0195000000-8e4c89d3d256dad22dc3"}, "peaks": [[93.314796, 27.0], [109.220299, 25.0], [119.098999, 24.0], [173.546204, 173.0], [201.095306, 41.0], [214.100601, 63.0], [215.108307, 36.0], [227.110199, 170.0], [228.116699, 30.0], [241.125, 41.0], [255.144302, 29.0], [269.157593, 152.0], [270.164886, 143.0], [283.173309, 571.0], [284.176605, 62.0], [297.152008, 51.0], [297.189697, 225.0], [299.166504, 45.0], [315.200012, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 60.951 Da; putative annotation: N/A; putative formula: NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060130:scan:2138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341714", "EXTRACTSCAN": "20175", "SCANS": "20175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-526e4a9f937192cab928"}, "peaks": [[58.4473, 10.0], [79.957397, 175.0], [80.956802, 10.0], [80.965202, 36.0], [81.953201, 77.0], [82.960999, 12.0], [127.051201, 11.0], [131.506104, 15.0], [131.510193, 22.0], [131.518707, 15.0], [131.530701, 14.0], [148.052795, 77.0], [149.056198, 101.0], [163.076202, 528.0], [164.079498, 999.0], [165.078598, 17.0], [165.084305, 24.0], [202.997604, 11.0], [229.013, 42.0], [230.005905, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 734.207 Da; putative annotation: N/A; putative formula: C35H34N4O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:17500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341715", "EXTRACTSCAN": "20176", "SCANS": "20176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-1910010100-c90bba8981a1ed947f7d"}, "peaks": [[67.508499, 52.0], [83.012604, 130.0], [92.176598, 153.0], [96.760201, 56.0], [108.953903, 61.0], [109.028198, 141.0], [112.9842, 137.0], [123.0438, 246.0], [125.023201, 588.0], [129.974396, 159.0], [135.044006, 93.0], [146.964798, 118.0], [149.022202, 62.0], [151.003006, 111.0], [161.022705, 96.0], [166.025604, 76.0], [167.033997, 999.0], [167.717102, 66.0], [179.034607, 308.0], [183.855896, 62.0], [217.709, 67.0], [235.002594, 61.0], [255.299393, 63.0], [287.056885, 354.0], [289.071014, 139.0], [329.067291, 133.0], [577.135681, 406.0], [578.137878, 145.0], [699.321411, 70.0], [739.189026, 318.0], [740.193176, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 314.1735 Da; putative annotation: N/A; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:20158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341716", "EXTRACTSCAN": "20177", "SCANS": "20177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6921000000-dfdb546dd6016380d3ae"}, "peaks": [[59.012402, 598.0], [61.9869, 892.0], [67.7603, 136.0], [71.012497, 329.0], [73.027901, 220.0], [87.007599, 170.0], [89.022903, 293.0], [92.179802, 147.0], [101.023102, 450.0], [102.955597, 492.0], [112.984596, 177.0], [119.033798, 237.0], [143.034302, 266.0], [148.383804, 148.0], [154.994797, 187.0], [163.059692, 999.0], [174.953506, 207.0], [183.138199, 432.0], [204.994202, 150.0], [205.070908, 418.0], [269.369202, 158.0], [285.207886, 206.0], [317.896912, 167.0], [320.840088, 151.0], [359.121185, 205.0], [449.239014, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 81.9243 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF67_NEG:scan:621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341717", "EXTRACTSCAN": "20178", "SCANS": "20178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-2900000000-029f100af496640cf1c4"}, "peaks": [[57.672401, 14.0], [60.121399, 14.0], [66.5065, 15.0], [67.4963, 15.0], [80.913902, 21.0], [80.916397, 324.0], [81.341698, 16.0], [82.877098, 14.0], [97.323799, 15.0], [98.385002, 16.0], [129.959, 14.0], [131.659805, 16.0], [134.054901, 20.0], [134.060699, 331.0], [136.047897, 40.0], [137.117401, 18.0], [142.972504, 17.0], [178.0504, 999.0], [180.037399, 38.0], [225.752502, 14.0], [230.286499, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 205.0587 Da; putative annotation: N/A; putative formula: C7H11NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Arabidopsis-6-456-3-R_IR02_rerun_258:scan:4998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341718", "EXTRACTSCAN": "20179", "SCANS": "20179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00oa-9510000000-c0d077bff5ac7a904ef0"}, "peaks": [[50.082199, 175.0], [50.573101, 179.0], [57.796799, 181.0], [59.0019, 171.0], [59.012299, 218.0], [71.012398, 232.0], [72.357201, 205.0], [84.007698, 999.0], [89.022903, 821.0], [90.704803, 235.0], [99.2061, 212.0], [101.023102, 262.0], [119.033798, 411.0], [147.610306, 224.0], [149.044296, 591.0], [179.055298, 872.0], [209.064499, 257.0], [269.088287, 252.0], [321.619904, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 328.9611 Da; putative annotation: N/A; putative formula: C11H11N3O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:2707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341719", "EXTRACTSCAN": "20180", "SCANS": "20180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053u-9363001000-9530fd6d1dfd12699b4a"}, "peaks": [[53.5378, 67.0], [59.012299, 722.0], [59.320301, 78.0], [59.880199, 78.0], [61.9869, 143.0], [64.849899, 62.0], [66.246399, 62.0], [66.248199, 765.0], [72.529701, 92.0], [72.994202, 67.0], [78.957703, 109.0], [84.585098, 68.0], [89.022903, 327.0], [89.366898, 71.0], [91.0205, 502.0], [92.926399, 114.0], [94.923698, 137.0], [101.023102, 259.0], [113.022797, 80.0], [115.038803, 107.0], [152.9944, 361.0], [165.039307, 121.0], [172.602997, 68.0], [179.054703, 381.0], [207.101593, 72.0], [255.231995, 368.0], [281.248108, 392.0], [283.265503, 999.0], [284.2677, 612.0], [301.444702, 71.0], [303.2323, 149.0], [326.187714, 82.0], [332.26709, 112.0], [341.108795, 922.0], [345.470215, 68.0], [419.256805, 101.0], [508.052094, 69.0], [601.363892, 89.0], [669.463196, 108.0], [670.063293, 394.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 242.0472 Da; putative annotation: N/A; putative formula: C7H16O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.40.HWS2_neg:scan:1572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341720", "EXTRACTSCAN": "20181", "SCANS": "20181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0901000000-a69152a8f8f3ef32e780"}, "peaks": [[89.0243, 354.0], [101.023697, 235.0], [113.025101, 265.0], [114.028999, 62.0], [119.0355, 470.0], [131.082901, 104.0], [143.0336, 151.0], [149.025208, 168.0], [150.031693, 145.0], [161.0439, 170.0], [163.035202, 66.0], [164.045593, 92.0], [165.054504, 301.0], [173.097794, 63.0], [179.056107, 999.0], [180.041504, 88.0], [180.057404, 105.0], [195.067307, 258.0], [305.0672, 82.0], [309.120789, 77.0], [327.109985, 271.0], [328.111389, 85.0], [331.172913, 77.0], [357.118805, 105.0], [358.115997, 75.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 244.0557 Da; putative annotation: N/A; putative formula: C6H8N6O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47LM_BESC-388-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run141:scan:4551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341721", "EXTRACTSCAN": "20182", "SCANS": "20182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0902200000-4ff8250db004cc034fc0"}, "peaks": [[59.013, 10.0], [100.595001, 10.0], [104.383904, 11.0], [125.024902, 16.0], [131.695801, 10.0], [138.032303, 81.0], [153.056, 100.0], [153.792801, 11.0], [167.036102, 14.0], [182.022202, 161.0], [197.045502, 999.0], [206.633194, 11.0], [279.048798, 23.0], [280.998901, 11.0], [352.589294, 12.0], [359.098297, 291.0], [381.080597, 19.0], [441.101288, 458.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 43.013 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-63_NEG:scan:321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341722", "EXTRACTSCAN": "20183", "SCANS": "20183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0119000000-d0bd8b4b5d5312150e7e"}, "peaks": [[94.396797, 32.0], [101.052803, 31.0], [106.097298, 34.0], [116.903, 30.0], [120.7062, 31.0], [128.0354, 68.0], [174.087204, 33.0], [184.284302, 34.0], [225.872192, 34.0], [229.4431, 30.0], [244.176804, 29.0], [252.197998, 32.0], [296.654907, 36.0], [299.136597, 131.0], [308.927795, 29.0], [311.137085, 65.0], [325.934601, 29.0], [329.144989, 999.0], [329.216797, 41.0], [342.143005, 381.0], [346.070496, 31.0], [354.141388, 62.0], [355.123596, 160.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 370.2374 Da; putative annotation: N/A; putative formula: C21H40O-1P2S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:3102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341723", "EXTRACTSCAN": "20184", "SCANS": "20184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-9700630000-96ee77b993ed03a81a0e"}, "peaks": [[59.012402, 329.0], [62.181599, 60.0], [71.012604, 124.0], [73.028397, 88.0], [80.963997, 249.0], [85.027702, 108.0], [89.0233, 93.0], [92.658401, 182.0], [92.663498, 84.0], [98.729897, 77.0], [101.023499, 690.0], [113.023102, 98.0], [138.374695, 65.0], [161.0448, 285.0], [298.308289, 77.0], [485.277496, 999.0], [531.2901, 578.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 126.0314 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S1_W1:scan:2026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341724", "EXTRACTSCAN": "20185", "SCANS": "20185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r9-6900000000-5378656b203690a5bde1"}, "peaks": [[57.0364, 184.0], [59.013599, 593.0], [69.035301, 405.0], [85.029099, 524.0], [87.043198, 76.0], [115.042397, 436.0], [125.024399, 999.0], [130.087906, 185.0], [132.041901, 93.0], [143.037094, 389.0], [181.0448, 109.0], [185.047699, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 27.991 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_OHSU031_L_179_NEG_21Mar17_Lola-WCSH7906:scan:1935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341725", "EXTRACTSCAN": "20186", "SCANS": "20186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdl-0190000000-121a023747d539595a5a"}, "peaks": [[73.025803, 182.0], [87.224403, 56.0], [101.289299, 74.0], [111.177002, 40.0], [112.996696, 28.0], [127.073303, 160.0], [138.985001, 25.0], [143.181, 76.0], [151.383499, 37.0], [171.0392, 31.0], [183.355392, 61.0], [189.1819, 67.0], [195.139694, 287.0], [197.087204, 76.0], [205.192001, 55.0], [207.215103, 155.0], [209.143997, 225.0], [211.142395, 143.0], [213.111694, 347.0], [213.935303, 50.0], [221.037994, 72.0], [223.137299, 97.0], [225.282394, 48.0], [228.259094, 67.0], [229.207703, 710.0], [230.266693, 42.0], [231.596802, 73.0], [237.2854, 190.0], [249.170395, 87.0], [251.066498, 252.0], [253.209198, 369.0], [259.442688, 95.0], [267.191589, 999.0], [269.217712, 243.0], [275.238098, 75.0], [279.020508, 59.0], [281.327698, 75.0], [283.18219, 408.0], [293.173492, 985.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 918.4761 Da; putative annotation: N/A; putative formula: C65H62N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1097.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341726", "EXTRACTSCAN": "20187", "SCANS": "20187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-6900000140-09a34958fc1461926e85"}, "peaks": [[83.0131, 38.0], [85.028297, 137.0], [85.066299, 26.0], [87.008003, 24.0], [89.023399, 484.0], [95.012802, 93.0], [99.944298, 42.0], [101.023399, 356.0], [113.023499, 653.0], [119.033798, 119.0], [125.023804, 50.0], [131.034607, 65.0], [142.026199, 60.0], [143.034195, 142.0], [149.044693, 66.0], [158.543198, 25.0], [161.044998, 307.0], [179.056, 120.0], [303.130615, 52.0], [303.170502, 42.0], [374.669586, 26.0], [421.522186, 28.0], [538.516907, 28.0], [616.090515, 30.0], [720.885071, 40.0], [737.452087, 149.0], [749.451477, 56.0], [767.459412, 42.0], [897.482605, 81.0], [899.50177, 999.0], [1059.556885, 36.0], [1061.555298, 328.0], [1097.537354, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 173.0476 Da; putative annotation: N/A; putative formula: C10H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060056:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341727", "EXTRACTSCAN": "20188", "SCANS": "20188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-247cbc7df56777aac13c"}, "peaks": [[95.013802, 12.0], [113.0243, 258.0], [131.0345, 26.0], [131.473907, 11.0], [131.480896, 17.0], [131.503098, 24.0], [131.509796, 14.0], [131.524994, 33.0], [146.061005, 32.0], [175.024506, 240.0], [190.050705, 153.0], [193.035004, 999.0], [193.044205, 13.0], [206.093002, 24.0], [250.082703, 22.0], [348.118988, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 5-nitro-1H-indole-2-carboxylate (delta mass: 286.1098 Da; putative annotation: N/A; putative formula: C11H18N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ga.mo._1-D,8_01_16845:scan:626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341728", "EXTRACTSCAN": "20189", "SCANS": "20189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1791000000-5631f3fceef01d1fcf98"}, "peaks": [[46.610901, 52.0], [61.904499, 73.0], [71.042198, 70.0], [91.042397, 66.0], [100.044403, 48.0], [101.0336, 53.0], [108.056, 49.0], [113.027603, 146.0], [117.012901, 54.0], [119.051804, 98.0], [124.9804, 50.0], [125.018402, 79.0], [131.036194, 130.0], [131.229202, 50.0], [140.1091, 73.0], [143.029495, 77.0], [145.051102, 53.0], [149.035797, 85.0], [161.047195, 237.0], [162.034805, 55.0], [166.394104, 53.0], [168.974197, 50.0], [169.048599, 50.0], [183.096603, 63.0], [191.052902, 142.0], [193.001495, 82.0], [197.0457, 53.0], [203.055405, 81.0], [204.041901, 52.0], [210.080093, 53.0], [215.132706, 75.0], [219.018097, 58.0], [227.024994, 59.0], [229.092499, 82.0], [233.063797, 999.0], [234.064407, 50.0], [235.0858, 131.0], [243.021301, 46.0], [247.031296, 102.0], [255.124207, 52.0], [257.128906, 61.0], [265.110809, 52.0], [273.053009, 64.0], [286.932587, 52.0], [293.079895, 50.0], [312.167999, 48.0], [337.062286, 52.0], [345.157104, 267.0], [477.085388, 77.0], [477.185303, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 125.084 Da; putative annotation: N/A; putative formula: C7H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_OCT_06537_neg:scan:3244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341729", "EXTRACTSCAN": "20190", "SCANS": "20190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0932000000-21c33f97a65ff71787a1"}, "peaks": [[59.013302, 62.0], [71.013496, 37.0], [97.065697, 30.0], [109.065697, 29.0], [111.045197, 38.0], [112.040398, 51.0], [122.060898, 39.0], [124.0401, 66.0], [124.076599, 87.0], [125.060501, 31.0], [127.040001, 33.0], [136.076706, 792.0], [136.082703, 29.0], [137.060593, 64.0], [138.056, 160.0], [138.092194, 62.0], [147.055893, 37.0], [174.955597, 61.0], [177.056107, 30.0], [184.061203, 81.0], [185.101196, 62.0], [196.061493, 999.0], [205.123505, 30.0], [209.938904, 47.0], [215.089798, 29.0], [215.106903, 29.0], [215.143204, 60.0], [233.081696, 29.0], [233.118301, 47.0], [233.154007, 63.0], [234.1492, 31.0], [241.084702, 30.0], [249.114197, 32.0], [253.053497, 54.0], [253.108994, 30.0], [259.133087, 71.0], [259.145111, 96.0], [259.169708, 29.0], [277.108093, 44.0], [277.144409, 135.0], [278.139313, 43.0], [303.123108, 49.0], [303.159912, 34.0], [321.007812, 35.0], [321.043213, 88.0], [321.062714, 30.0], [321.078186, 32.0], [321.096497, 93.0], [321.132385, 242.0], [321.168701, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 23.9634 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341730", "EXTRACTSCAN": "20191", "SCANS": "20191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-9110000000-5c2a02d57428e1ac591e"}, "peaks": [[57.033199, 239.0], [59.012501, 467.0], [66.714798, 106.0], [68.996399, 150.0], [69.033203, 256.0], [71.012497, 601.0], [71.508499, 179.0], [72.991798, 385.0], [73.028, 337.0], [74.453903, 121.0], [75.0075, 305.0], [78.917503, 420.0], [79.956001, 223.0], [80.963799, 999.0], [83.012497, 260.0], [85.028198, 621.0], [87.0075, 736.0], [92.0494, 189.0], [95.048798, 116.0], [95.552597, 125.0], [97.028297, 173.0], [99.007301, 148.0], [99.044098, 142.0], [101.023003, 225.0], [111.007202, 171.0], [111.0439, 162.0], [115.002403, 154.0], [117.104698, 114.0], [123.0438, 347.0], [129.0177, 262.0], [139.890503, 108.0], [201.0401, 156.0], [219.050201, 281.0], [221.128799, 144.0], [232.946304, 190.0], [236.128403, 113.0], [245.0298, 172.0], [245.066498, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dicoumaroyl Spermidine (delta mass: 332.2044 Da; putative annotation: N/A; putative formula: C11H20N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "768.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341731", "EXTRACTSCAN": "20192", "SCANS": "20192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0001900000-9672a838e1024562756f"}, "peaks": [[119.049599, 12.0], [145.029602, 16.0], [290.185211, 29.0], [316.166687, 208.0], [317.168701, 13.0], [434.8591, 24.0], [436.225098, 999.0], [437.225891, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 100.0525 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341732", "EXTRACTSCAN": "20193", "SCANS": "20193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9640000000-9150f2215a5dce1083b5"}, "peaks": [[50.337601, 98.0], [57.033699, 177.0], [59.012901, 606.0], [69.033501, 189.0], [71.012901, 196.0], [72.991898, 119.0], [73.028397, 453.0], [75.007599, 248.0], [81.033798, 203.0], [83.012802, 148.0], [83.049004, 145.0], [85.028397, 411.0], [87.007797, 285.0], [87.0439, 149.0], [95.049004, 150.0], [97.028397, 343.0], [97.064903, 135.0], [98.059998, 152.0], [99.007797, 135.0], [99.044098, 269.0], [99.063103, 165.0], [101.023201, 528.0], [102.546898, 105.0], [111.043999, 411.0], [111.4972, 94.0], [113.023102, 184.0], [113.059799, 120.0], [115.038399, 170.0], [119.061203, 95.0], [123.045097, 197.0], [125.0233, 241.0], [125.059601, 126.0], [127.039398, 246.0], [129.018997, 168.0], [141.053894, 110.0], [149.062698, 99.0], [152.651306, 134.0], [154.143097, 125.0], [199.060303, 126.0], [220.1931, 546.0], [233.120697, 154.0], [243.524796, 105.0], [259.080902, 109.0], [277.09259, 999.0], [277.128113, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 180.0413 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341733", "EXTRACTSCAN": "20194", "SCANS": "20194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-4910000000-7ff056bd6341d69c6c39"}, "peaks": [[59.012501, 265.0], [61.987, 282.0], [71.012398, 242.0], [72.991501, 51.0], [73.028099, 80.0], [75.234001, 30.0], [85.027901, 118.0], [88.985901, 50.0], [89.023003, 494.0], [91.801598, 63.0], [94.172203, 33.0], [95.012001, 53.0], [101.023102, 225.0], [103.279404, 36.0], [109.028198, 56.0], [113.023201, 204.0], [113.029999, 38.0], [119.033501, 80.0], [121.028297, 211.0], [123.043701, 40.0], [125.859497, 34.0], [129.540207, 38.0], [135.043793, 87.0], [137.023804, 46.0], [149.023102, 47.0], [150.031006, 132.0], [151.038895, 236.0], [153.054398, 360.0], [156.161407, 40.0], [160.015793, 63.0], [161.023102, 163.0], [165.054794, 60.0], [171.864304, 33.0], [174.6241, 33.0], [175.039001, 166.0], [179.034195, 74.0], [181.013107, 76.0], [182.021805, 83.0], [193.049698, 136.0], [196.036804, 70.0], [197.027496, 71.0], [197.044601, 999.0], [211.060196, 47.0], [224.031906, 80.0], [239.054901, 380.0], [299.075409, 220.0], [313.092804, 45.0], [359.078888, 58.0], [505.83429, 45.0], [521.183472, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00022 Biotin (delta mass: 137.0488 Da; putative annotation: N/A; putative formula: C7H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:2959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341734", "EXTRACTSCAN": "20195", "SCANS": "20195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4492000000-ad52a58e1cbf5a257448"}, "peaks": [[58.029999, 35.0], [66.035301, 19.0], [74.007401, 21.0], [84.0457, 137.0], [94.0224, 28.0], [94.030197, 954.0], [100.023201, 35.0], [110.025398, 52.0], [111.056503, 25.0], [122.098503, 20.0], [125.873802, 20.0], [126.056297, 137.0], [136.077698, 32.0], [148.077606, 52.0], [153.067596, 388.0], [160.8423, 24.0], [165.104202, 33.0], [166.088104, 102.0], [174.093994, 44.0], [182.065399, 29.0], [182.102005, 45.0], [191.119995, 66.0], [197.093994, 94.0], [199.091904, 22.0], [200.076004, 136.0], [200.109497, 19.0], [205.099594, 30.0], [209.094498, 64.0], [210.061295, 22.0], [223.110001, 54.0], [225.107605, 56.0], [226.057495, 23.0], [226.090195, 21.0], [235.111496, 33.0], [239.104599, 24.0], [243.058304, 23.0], [243.081894, 999.0], [243.108994, 32.0], [251.087601, 120.0], [259.146393, 19.0], [261.125092, 38.0], [269.097412, 708.0], [275.104797, 38.0], [295.077698, 22.0], [303.137207, 41.0], [304.133209, 21.0], [336.140289, 35.0], [337.126587, 25.0], [338.119385, 111.0], [380.129211, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 522.1741 Da; putative annotation: Oleuropein; putative formula: C25H30O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341735", "EXTRACTSCAN": "20196", "SCANS": "20196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw1-4911010000-92c8cbb0692ca20970ee"}, "peaks": [[58.723, 44.0], [59.0126, 275.0], [67.017502, 63.0], [68.996597, 122.0], [69.033203, 220.0], [71.012497, 649.0], [72.991798, 78.0], [85.028099, 295.0], [89.023201, 593.0], [95.012604, 145.0], [95.048897, 884.0], [97.028397, 54.0], [99.007698, 66.0], [101.023201, 668.0], [111.007599, 679.0], [113.023201, 911.0], [116.927002, 296.0], [119.033997, 247.0], [121.028397, 507.0], [123.0438, 121.0], [127.038597, 272.0], [135.044495, 66.0], [139.002594, 516.0], [139.038895, 542.0], [143.033798, 104.0], [147.044296, 144.0], [149.023499, 638.0], [153.054596, 88.0], [161.044495, 209.0], [163.039093, 51.0], [165.054794, 232.0], [179.055695, 229.0], [179.069901, 72.0], [191.034302, 92.0], [197.081497, 106.0], [221.065704, 127.0], [223.060806, 223.0], [275.056396, 314.0], [275.092712, 549.0], [307.082489, 647.0], [315.10791, 83.0], [327.086212, 89.0], [345.098602, 119.0], [371.096802, 88.0], [377.12381, 374.0], [437.147186, 60.0], [469.134613, 59.0], [539.177124, 999.0], [565.176697, 76.0], [701.23053, 683.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 176.068 Da; putative annotation: D-Pinitol; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341736", "EXTRACTSCAN": "20197", "SCANS": "20197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11p0-7898000000-cfbefbca6198f2de5968"}, "peaks": [[59.018398, 731.0], [59.0256, 96.0], [71.016296, 70.0], [73.028297, 213.0], [85.035797, 115.0], [87.048203, 78.0], [101.024597, 439.0], [113.029503, 133.0], [161.046906, 999.0], [163.048401, 53.0], [205.992996, 179.0], [249.056702, 66.0], [251.110794, 955.0], [267.07431, 442.0], [319.096588, 297.0], [337.10321, 153.0], [337.149689, 878.0], [337.185608, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxynojirimycin (delta mass: 145.0532 Da; putative annotation: 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one; putative formula: C9H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087861:DOM_Interlab-LCMS_Lab7_A15M_NEG_MS2_rep2:scan:1229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341737", "EXTRACTSCAN": "20198", "SCANS": "20198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1954000000-15a7e27306bced877305"}, "peaks": [[57.033001, 25.0], [59.012402, 24.0], [73.027901, 37.0], [78.957497, 23.0], [79.955902, 32.0], [80.963699, 74.0], [91.053902, 38.0], [96.958702, 24.0], [111.043999, 30.0], [112.039101, 313.0], [116.049202, 51.0], [118.064903, 278.0], [124.026901, 28.0], [127.050003, 171.0], [128.034103, 106.0], [143.049301, 25.0], [147.044205, 32.0], [159.080704, 29.0], [162.055099, 999.0], [164.070694, 63.0], [175.075806, 44.0], [175.112, 113.0], [177.091705, 24.0], [187.039398, 25.0], [187.074905, 40.0], [188.071304, 25.0], [191.1073, 28.0], [201.091904, 41.0], [201.127899, 52.0], [203.107407, 29.0], [213.103104, 135.0], [214.087204, 43.0], [219.064301, 64.0], [219.101303, 111.0], [219.137497, 95.0], [231.067398, 27.0], [231.116501, 48.0], [245.082108, 29.0], [245.115997, 40.0], [257.093506, 237.0], [263.057098, 48.0], [263.093903, 162.0], [263.13031, 224.0], [275.104004, 128.0], [289.114899, 28.0], [306.908295, 26.0], [307.047394, 35.0], [307.084595, 354.0], [307.12381, 715.0], [307.157715, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 486.15 Da; putative annotation: Gentianose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_44:scan:1405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341738", "EXTRACTSCAN": "20199", "SCANS": "20199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-2000002096-c570fedd4d857518a723"}, "peaks": [[620.099182, 129.0], [665.205994, 416.0], [665.214172, 530.0], [666.485107, 310.0], [667.36322, 53.0], [707.228394, 318.0], [827.247681, 439.0], [827.261414, 450.0], [827.261414, 534.0], [827.270508, 307.0], [827.270508, 537.0], [828.253296, 628.0], [828.26239, 628.0], [828.267029, 643.0], [828.308228, 492.0], [830.385376, 371.0], [838.84021, 295.0], [869.27948, 435.0], [911.259094, 545.0], [912.866516, 151.0], [929.304199, 715.0], [932.867493, 151.0], [989.312622, 745.0], [989.317627, 571.0], [989.322571, 999.0], [1073.344604, 439.0], [1074.33374, 522.0], [1074.630615, 443.0], [1075.635986, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 476.1684 Da; putative annotation: Harpagoside; putative formula: C24H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097041_n:scan:993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341739", "EXTRACTSCAN": "20200", "SCANS": "20200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9521020000-4f5ccff72db34b27fdf8"}, "peaks": [[50.393902, 80.0], [50.7015, 89.0], [57.3069, 72.0], [59.010101, 87.0], [59.012501, 999.0], [71.012398, 330.0], [73.916901, 86.0], [89.022903, 346.0], [101.023003, 278.0], [101.9636, 85.0], [131.033798, 138.0], [138.525803, 100.0], [161.044403, 102.0], [165.866104, 112.0], [168.041794, 251.0], [183.065308, 208.0], [200.155807, 92.0], [202.794998, 94.0], [275.078796, 289.0], [355.083496, 107.0], [369.099091, 103.0], [370.110687, 132.0], [535.181885, 158.0], [547.184387, 211.0], [565.203308, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 162.0313 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341740", "EXTRACTSCAN": "20201", "SCANS": "20201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1901000000-c0af8f8812363c8a5299"}, "peaks": [[55.017601, 24.0], [59.012402, 54.0], [71.012398, 113.0], [72.9916, 39.0], [73.028099, 202.0], [75.007202, 36.0], [83.012299, 52.0], [85.028099, 34.0], [89.023102, 25.0], [93.032997, 30.0], [99.007401, 69.0], [101.022903, 42.0], [109.028198, 54.0], [111.007401, 57.0], [121.028503, 27.0], [123.007698, 111.0], [123.043701, 67.0], [125.9944, 29.0], [127.002502, 60.0], [134.036301, 28.0], [136.986893, 61.0], [137.023193, 246.0], [137.994797, 32.0], [138.031097, 106.0], [139.002594, 123.0], [139.038895, 24.0], [152.070801, 26.0], [153.018799, 90.0], [153.054398, 158.0], [155.034195, 34.0], [163.060394, 543.0], [163.075104, 106.0], [165.054199, 27.0], [166.997604, 241.0], [168.005707, 35.0], [181.013397, 257.0], [181.086105, 999.0], [182.005096, 25.0], [182.021194, 400.0], [183.029099, 454.0], [195.029007, 141.0], [196.036804, 75.0], [197.044601, 284.0], [239.055695, 49.0], [255.049606, 70.0], [299.092285, 24.0], [313.056213, 127.0], [328.079803, 328.0], [343.103607, 377.0], [343.140015, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 860.453 Da; putative annotation: N/A; putative formula: C42H64N6O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1009.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:2912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341741", "EXTRACTSCAN": "20202", "SCANS": "20202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9400000000-9ba108a4b3913022d923"}, "peaks": [[71.012199, 738.0], [72.991501, 249.0], [73.028, 168.0], [75.007103, 252.0], [85.028099, 999.0], [87.007004, 241.0], [88.725601, 172.0], [89.022499, 237.0], [91.940102, 258.0], [95.011803, 220.0], [99.007301, 431.0], [101.022903, 246.0], [113.023003, 505.0], [115.038803, 238.0], [118.130699, 201.0], [131.033905, 356.0], [151.241501, 195.0], [153.196899, 219.0], [193.914001, 193.0], [345.031311, 203.0], [519.460693, 190.0], [696.14978, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 146.0698 Da; putative annotation: N/A; putative formula: C5H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_12_T10_NEG:scan:5147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341742", "EXTRACTSCAN": "20203", "SCANS": "20203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-3dea0d8861d3a9c73295"}, "peaks": [[59.013302, 35.0], [71.012299, 87.0], [71.012802, 148.0], [71.013397, 192.0], [71.014, 150.0], [71.014503, 85.0], [74.023598, 37.0], [74.0242, 43.0], [74.024803, 37.0], [89.023102, 50.0], [89.023903, 104.0], [89.024696, 119.0], [89.025497, 83.0], [89.026299, 34.0], [101.022697, 70.0], [101.023598, 118.0], [101.024597, 136.0], [101.025597, 98.0], [101.026497, 41.0], [113.021698, 38.0], [113.022797, 86.0], [113.023903, 131.0], [113.025101, 127.0], [113.026199, 83.0], [127.047897, 57.0], [127.049301, 135.0], [127.050598, 218.0], [127.052002, 240.0], [127.053299, 161.0], [127.054703, 80.0], [128.032593, 36.0], [128.033997, 61.0], [128.0354, 72.0], [128.036804, 60.0], [128.038101, 36.0], [145.013901, 37.0], [145.015594, 33.0], [145.056793, 153.0], [145.058502, 462.0], [145.060196, 788.0], [145.061798, 999.0], [145.063507, 757.0], [145.065094, 437.0], [145.066803, 142.0], [145.068405, 36.0], [179.053894, 42.0], [179.056198, 50.0], [179.058502, 42.0], [258.673889, 35.0], [258.677887, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 365.8482 Da; putative annotation: N/A; putative formula: C10H8O-1P2S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.894000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ63_neg_1:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341743", "EXTRACTSCAN": "20204", "SCANS": "20204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9341010000-bd531d299cdeaa046350"}, "peaks": [[52.3657, 180.0], [53.559898, 197.0], [59.012901, 442.0], [71.012802, 542.0], [72.991798, 275.0], [73.028603, 221.0], [73.342102, 188.0], [75.007896, 281.0], [85.028503, 772.0], [87.007698, 408.0], [87.7593, 223.0], [89.023201, 463.0], [103.003304, 224.0], [113.023399, 791.0], [125.023399, 220.0], [129.018707, 263.0], [131.0345, 316.0], [218.275299, 999.0], [218.302704, 865.0], [292.06369, 215.0], [303.151886, 424.0], [319.885803, 213.0], [388.090393, 213.0], [515.172974, 491.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 102.0317 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:3800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341744", "EXTRACTSCAN": "20205", "SCANS": "20205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9360000000-f9ca6127afa13cea8688"}, "peaks": [[50.213902, 48.0], [53.366901, 45.0], [58.005402, 70.0], [59.013199, 483.0], [59.441799, 54.0], [60.155998, 61.0], [61.1035, 52.0], [71.013603, 289.0], [73.029198, 65.0], [85.029198, 121.0], [89.0242, 258.0], [99.022797, 56.0], [101.0243, 249.0], [108.906403, 58.0], [113.0243, 161.0], [126.001999, 58.0], [138.128494, 62.0], [161.044495, 86.0], [209.111496, 70.0], [237.661194, 68.0], [253.092804, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 335.1232 Da; putative annotation: N/A; putative formula: C15H29NO-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341745", "EXTRACTSCAN": "20206", "SCANS": "20206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-2910000000-e60e8bae646faf5cb408"}, "peaks": [[58.990002, 19.0], [59.013699, 306.0], [59.0383, 10.0], [71.013901, 66.0], [72.993202, 15.0], [83.013901, 51.0], [89.024597, 163.0], [96.960197, 21.0], [99.397598, 12.0], [100.040497, 151.0], [100.971497, 21.0], [101.024498, 465.0], [101.079201, 11.0], [116.928596, 24.0], [118.966904, 45.0], [119.035103, 999.0], [119.1054, 16.0], [140.035599, 10.0], [142.051193, 123.0], [154.051498, 73.0], [160.061798, 22.0], [166.051407, 23.0], [168.066406, 14.0], [172.912598, 10.0], [184.062195, 46.0], [202.072601, 32.0], [220.082993, 246.0], [226.074097, 10.0], [317.054901, 11.0], [345.130615, 26.0], [437.487305, 12.0], [448.724609, 10.0], [495.966187, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 132.0608 Da; putative annotation: N/A; putative formula: C6H12OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:5943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341746", "EXTRACTSCAN": "20207", "SCANS": "20207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-8950000000-fe0fc4cbf57142c81165"}, "peaks": [[56.979698, 219.0], [58.601898, 55.0], [68.450401, 48.0], [69.845802, 57.0], [71.013199, 71.0], [71.634399, 52.0], [72.082802, 50.0], [74.990402, 999.0], [83.089798, 53.0], [87.008301, 262.0], [89.023903, 65.0], [94.805801, 58.0], [97.047501, 65.0], [101.042801, 98.0], [103.7705, 55.0], [115.123497, 61.0], [117.972801, 196.0], [118.980698, 199.0], [130.779694, 55.0], [135.045105, 85.0], [146.643097, 60.0], [149.064301, 309.0], [151.040298, 85.0], [152.011093, 73.0], [155.864807, 56.0], [161.024399, 86.0], [161.060394, 76.0], [163.039795, 68.0], [169.428207, 59.0], [179.035004, 107.0], [191.035095, 146.0], [191.056305, 268.0], [193.350403, 59.0], [203.035294, 90.0], [205.050797, 172.0], [207.033096, 442.0], [219.070206, 136.0], [231.030594, 82.0], [249.040894, 139.0], [265.596405, 60.0], [269.033508, 217.0], [275.018585, 70.0], [337.020813, 134.0], [349.0383, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 100.0428 Da; putative annotation: N/A; putative formula: C7H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_040:scan:1628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341747", "EXTRACTSCAN": "20208", "SCANS": "20208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9820000000-c17716503509a26a0804"}, "peaks": [[50.0802, 304.0], [57.0336, 704.0], [59.013, 999.0], [62.7617, 282.0], [71.013397, 524.0], [72.992599, 530.0], [73.0289, 494.0], [81.033203, 282.0], [83.049202, 298.0], [85.028603, 432.0], [87.007797, 542.0], [88.408798, 305.0], [95.0494, 313.0], [97.028, 333.0], [98.023903, 339.0], [99.044098, 318.0], [107.050301, 395.0], [110.059502, 306.0], [113.022003, 302.0], [114.9263, 274.0], [124.038803, 368.0], [136.077194, 290.0], [138.054901, 484.0], [145.065308, 312.0], [147.081696, 386.0], [156.7453, 285.0], [158.542404, 295.0], [161.099197, 724.0], [162.091003, 398.0], [164.067902, 284.0], [175.076508, 289.0], [187.076294, 454.0], [187.112503, 510.0], [203.651306, 302.0], [231.105698, 576.0], [233.098007, 301.0], [248.091904, 883.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 694.5147 Da; putative annotation: N/A; putative formula: C48H70OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:2634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341748", "EXTRACTSCAN": "20209", "SCANS": "20209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fac-5192010051-3529ddd7da8b71973db8"}, "peaks": [[78.957497, 872.0], [78.960999, 17.0], [91.927002, 71.0], [96.968102, 253.0], [96.973999, 13.0], [98.391502, 12.0], [98.398598, 43.0], [98.509201, 11.0], [105.952499, 12.0], [112.9842, 14.0], [134.983994, 13.0], [152.994598, 385.0], [171.005295, 13.0], [223.000793, 172.0], [240.987503, 11.0], [241.011505, 681.0], [241.036499, 15.0], [242.015594, 29.0], [259.02179, 51.0], [259.243103, 44.0], [283.236511, 17.0], [283.264191, 999.0], [284.267303, 167.0], [297.038513, 77.0], [303.23291, 556.0], [303.268494, 12.0], [304.236908, 95.0], [315.049286, 45.0], [419.2565, 189.0], [420.256897, 45.0], [439.226715, 13.0], [581.309875, 158.0], [582.313171, 43.0], [599.317322, 60.0], [600.32312, 13.0], [601.281311, 35.0], [885.549988, 912.0], [886.37793, 11.0], [886.553528, 434.0], [887.56012, 74.0], [953.53772, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 766.4144 Da; putative annotation: N/A; putative formula: C54H50N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341749", "EXTRACTSCAN": "20210", "SCANS": "20210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5911000103-589182fa51fc7f244874"}, "peaks": [[71.012802, 407.0], [73.028503, 201.0], [82.695099, 89.0], [85.028503, 164.0], [89.023399, 552.0], [97.921501, 91.0], [101.023399, 887.0], [103.038696, 177.0], [107.058899, 103.0], [113.023201, 335.0], [119.033897, 272.0], [133.4319, 85.0], [138.728897, 85.0], [143.033905, 151.0], [155.079895, 104.0], [161.044403, 176.0], [163.060196, 206.0], [199.660797, 100.0], [204.606094, 99.0], [205.070602, 241.0], [220.4664, 95.0], [286.34201, 112.0], [336.454102, 120.0], [349.187714, 121.0], [351.525513, 123.0], [457.838104, 108.0], [677.06073, 106.0], [701.937622, 104.0], [743.472473, 107.0], [755.422913, 229.0], [901.478271, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 93.016 Da; putative annotation: N/A; putative formula: H3N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_91RM_GW-4579-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run942:scan:558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341750", "EXTRACTSCAN": "20211", "SCANS": "20211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-33b251605dff893f0560"}, "peaks": [[62.925201, 27.0], [71.013802, 31.0], [79.152802, 25.0], [83.515701, 30.0], [86.966599, 25.0], [88.442101, 27.0], [106.701202, 25.0], [111.673599, 29.0], [113.006897, 25.0], [113.024498, 30.0], [117.840302, 26.0], [129.126602, 30.0], [146.190903, 28.0], [147.889297, 39.0], [147.897003, 50.0], [147.905502, 56.0], [147.914001, 93.0], [147.923004, 86.0], [147.931702, 56.0], [147.940399, 49.0], [153.019608, 99.0], [161.0457, 81.0], [172.141998, 34.0], [173.503693, 37.0], [182.954803, 65.0], [184.798706, 30.0], [202.078796, 999.0], [202.089005, 14.0], [202.095901, 231.0], [202.100601, 143.0], [228.960602, 57.0], [251.113602, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 446.304 Da; putative annotation: N/A; putative formula: C20H42N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341751", "EXTRACTSCAN": "20212", "SCANS": "20212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dv-9510300000-78d43ab8476159802b1e"}, "peaks": [[57.0336, 106.0], [59.012699, 145.0], [68.997398, 54.0], [69.0336, 171.0], [71.012901, 206.0], [71.049004, 53.0], [72.992104, 323.0], [73.028198, 146.0], [75.007896, 99.0], [81.033401, 44.0], [83.012901, 91.0], [83.049202, 82.0], [85.028503, 506.0], [87.007797, 231.0], [87.044296, 254.0], [95.012901, 150.0], [97.028503, 272.0], [99.007797, 564.0], [99.044197, 170.0], [101.023399, 74.0], [112.984901, 124.0], [113.023499, 650.0], [123.007896, 68.0], [123.044899, 39.0], [123.080803, 52.0], [131.0336, 41.0], [140.010406, 57.0], [141.018494, 999.0], [141.031097, 35.0], [142.0215, 62.0], [151.075806, 35.0], [159.029205, 99.0], [207.138504, 61.0], [217.190796, 198.0], [253.146194, 58.0], [267.160309, 93.0], [289.144714, 55.0], [303.277313, 37.0], [363.255493, 43.0], [417.300415, 144.0], [418.305695, 63.0], [443.279907, 48.0], [461.291199, 581.0], [462.29361, 200.0], [463.305298, 245.0], [464.308014, 60.0], [503.305206, 58.0], [505.313904, 47.0], [603.321777, 40.0], [621.337585, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 44.9952 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060131:scan:1206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341752", "EXTRACTSCAN": "20213", "SCANS": "20213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1690000000-a2492da2f2cd2a9a32c7"}, "peaks": [[98.024696, 158.0], [103.055298, 11.0], [111.0326, 13.0], [147.044998, 375.0], [148.048294, 20.0], [184.076599, 381.0], [185.079803, 27.0], [202.087097, 999.0], [203.090302, 81.0], [220.097397, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 111.0321 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341753", "EXTRACTSCAN": "20214", "SCANS": "20214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2930000000-2117e9ecb8b35be08729"}, "peaks": [[51.755699, 19.0], [55.437, 18.0], [59.602402, 16.0], [69.447197, 105.0], [71.012497, 41.0], [72.864601, 16.0], [73.002296, 17.0], [73.451599, 19.0], [76.782303, 17.0], [86.949203, 19.0], [91.665901, 16.0], [94.224403, 18.0], [96.779099, 42.0], [101.022903, 28.0], [128.033905, 999.0], [158.714401, 19.0], [170.044495, 96.0], [188.636398, 21.0], [200.055695, 330.0], [212.056107, 31.0], [230.065903, 27.0], [290.088013, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 461.1017 Da; putative annotation: N/A; putative formula: C20H15N9O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:3810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341754", "EXTRACTSCAN": "20215", "SCANS": "20215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-1ee019e0a37ac02b28e8"}, "peaks": [[78.957497, 18.0], [92.023697, 52.0], [94.923302, 11.0], [134.045502, 19.0], [135.029404, 999.0], [136.0327, 14.0], [210.999603, 15.0], [329.026886, 17.0], [460.08551, 11.0], [596.121826, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine 3-O-sulfate (delta mass: 239.4558 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S078:scan:5723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341755", "EXTRACTSCAN": "20216", "SCANS": "20216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0980000000-966d3446c9d3369e4b80"}, "peaks": [[109.029198, 112.0], [116.9589, 93.0], [121.028999, 234.0], [131.0793, 36.0], [133.054703, 99.0], [148.078201, 617.0], [162.021103, 54.0], [166.085602, 82.0], [166.093399, 28.0], [173.131393, 113.0], [215.100494, 31.0], [222.996201, 128.0], [246.044601, 999.0], [247.057602, 269.0], [304.090393, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 107.0497 Da; putative annotation: N/A; putative formula: C5H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D013d0:scan:2800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341756", "EXTRACTSCAN": "20217", "SCANS": "20217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2920000000-a083b5612b8d52c15ad0"}, "peaks": [[53.857601, 79.0], [65.013199, 121.0], [66.008301, 227.0], [90.008499, 113.0], [106.039703, 999.0], [107.035103, 117.0], [121.050301, 144.0], [131.035294, 100.0], [132.056198, 89.0], [137.716293, 75.0], [145.050995, 120.0], [198.077805, 219.0], [222.666397, 89.0], [240.101501, 139.0], [250.390701, 88.0], [251.105804, 98.0], [305.125488, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 650.6075 Da; putative annotation: N/A; putative formula: C39H78N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.664000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:6816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341757", "EXTRACTSCAN": "20218", "SCANS": "20218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0770-9601200010-b005a79d44df10b5bfa3"}, "peaks": [[52.2099, 180.0], [54.2332, 146.0], [59.014, 999.0], [68.995903, 170.0], [71.014198, 733.0], [81.036301, 151.0], [85.061401, 151.0], [89.024696, 840.0], [101.025002, 636.0], [112.986397, 512.0], [113.025398, 407.0], [119.035896, 610.0], [120.039398, 139.0], [188.363403, 163.0], [323.335205, 256.0], [324.336914, 292.0], [326.572296, 189.0], [424.383087, 543.0], [425.383911, 563.0], [667.606323, 225.0], [829.486572, 213.0], [829.671875, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 46.3911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S079:scan:3676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341758", "EXTRACTSCAN": "20219", "SCANS": "20219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0409000000-fcab26800cccec653aa8"}, "peaks": [[113.022301, 65.0], [113.032303, 33.0], [131.036896, 35.0], [137.024597, 277.0], [138.035294, 72.0], [141.021606, 18.0], [161.043396, 233.0], [167.030106, 100.0], [173.064407, 20.0], [175.060303, 91.0], [179.051697, 62.0], [193.037201, 255.0], [197.047897, 268.0], [199.980896, 65.0], [216.094498, 68.0], [216.106003, 23.0], [227.099304, 23.0], [235.0354, 47.0], [270.119904, 51.0], [310.102203, 109.0], [341.107697, 999.0], [342.098389, 57.0], [345.077209, 86.0], [383.123596, 374.0], [383.151886, 120.0], [383.159485, 60.0], [384.122986, 91.0], [384.153992, 75.0], [385.062714, 45.0], [385.113495, 121.0], [385.144012, 272.0], [386.138611, 30.0], [387.117096, 514.0], [387.14151, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 629.6102 Da; putative annotation: N/A; putative formula: C42H79NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "970.719000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:736_SPC-WM_n:scan:6002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341759", "EXTRACTSCAN": "20220", "SCANS": "20220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4922001000-79ae3f6283f89ae6a1d4"}, "peaks": [[80.124901, 109.0], [85.028603, 223.0], [89.023697, 999.0], [97.028801, 118.0], [101.023499, 970.0], [113.023697, 826.0], [119.034103, 214.0], [131.0345, 144.0], [143.035095, 175.0], [161.044403, 253.0], [177.491592, 101.0], [179.055099, 166.0], [184.036407, 117.0], [215.764999, 251.0], [221.067398, 184.0], [243.782303, 119.0], [292.550995, 108.0], [300.285889, 116.0], [305.058411, 168.0], [332.72641, 115.0], [354.931305, 107.0], [390.370911, 205.0], [494.989014, 119.0], [538.662476, 124.0], [646.611816, 402.0], [924.424622, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 136.0525 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E40_NEG:scan:1810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341760", "EXTRACTSCAN": "20221", "SCANS": "20221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-9603000000-32c1a93bd4d283c0f17d"}, "peaks": [[59.0126, 847.0], [69.033096, 119.0], [69.448997, 91.0], [69.9832, 413.0], [71.012604, 458.0], [79.9562, 117.0], [80.963799, 227.0], [85.028099, 140.0], [89.023102, 202.0], [96.776802, 138.0], [99.007599, 112.0], [101.022903, 235.0], [109.064499, 328.0], [111.008003, 122.0], [119.191803, 89.0], [122.423103, 101.0], [123.080299, 463.0], [153.054596, 282.0], [162.892197, 159.0], [183.584396, 98.0], [197.044693, 211.0], [215.056, 107.0], [347.100098, 123.0], [347.135315, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenylphenol (delta mass: 139.9712 Da; putative annotation: N/A; putative formula: CH4N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:8460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341761", "EXTRACTSCAN": "20222", "SCANS": "20222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1920000000-6f886fede3558130523b"}, "peaks": [[91.058998, 51.0], [96.960297, 105.0], [98.026398, 131.0], [109.019501, 111.0], [115.044098, 57.0], [115.055603, 370.0], [117.038399, 57.0], [141.0728, 252.0], [151.052002, 49.0], [163.035797, 102.0], [163.051895, 203.0], [168.529099, 34.0], [169.064301, 999.0], [179.076294, 36.0], [179.084106, 142.0], [179.1185, 71.0], [193.078705, 74.0], [227.0802, 360.0], [273.162994, 175.0], [294.064209, 46.0], [309.13089, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 59.9534 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081288:EcoliB2_MG1655_SN_cT10_NEG:scan:3960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341762", "EXTRACTSCAN": "20223", "SCANS": "20223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-ec9ff383707a1d5c4270"}, "peaks": [[72.007896, 46.0], [72.008499, 63.0], [72.009102, 60.0], [72.009697, 40.0], [92.926903, 34.0], [92.927803, 44.0], [92.928596, 39.0], [93.033203, 37.0], [93.034103, 56.0], [93.034897, 64.0], [93.035797, 53.0], [93.036598, 32.0], [94.923599, 38.0], [94.9245, 59.0], [94.9254, 64.0], [94.926201, 50.0], [109.028702, 32.0], [109.0298, 37.0], [116.071297, 31.0], [119.046898, 51.0], [119.048103, 121.0], [119.0494, 196.0], [119.050598, 196.0], [119.051804, 124.0], [119.053101, 58.0], [163.035904, 88.0], [163.037796, 166.0], [163.039795, 236.0], [163.041794, 204.0], [163.043793, 122.0], [163.0457, 48.0], [178.050201, 37.0], [178.052505, 39.0], [178.054703, 30.0], [180.058899, 73.0], [180.061096, 301.0], [180.0634, 638.0], [180.065704, 999.0], [180.067993, 995.0], [180.070297, 638.0], [180.072601, 304.0], [180.074905, 84.0], [180.077194, 31.0], [180.079498, 31.0], [240.014404, 56.0], [240.017899, 119.0], [240.021393, 178.0], [240.024902, 160.0], [240.028503, 99.0], [240.031998, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE40 (delta mass: 118.0782 Da; putative annotation: N/A; putative formula: C9H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_111:scan:2065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341763", "EXTRACTSCAN": "20224", "SCANS": "20224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6920000000-dce00eb29827456a3a08"}, "peaks": [[55.018398, 169.0], [57.033401, 726.0], [59.012699, 999.0], [71.012703, 200.0], [71.048798, 173.0], [72.991798, 413.0], [73.028198, 358.0], [79.955803, 436.0], [80.963997, 224.0], [83.048698, 379.0], [85.028702, 277.0], [87.007599, 294.0], [87.044701, 153.0], [94.9795, 318.0], [95.049301, 329.0], [97.028702, 253.0], [97.0644, 209.0], [107.049103, 217.0], [109.063797, 440.0], [111.042999, 296.0], [113.022499, 242.0], [119.0849, 152.0], [121.064102, 368.0], [123.0439, 252.0], [123.079597, 356.0], [125.022598, 163.0], [125.058403, 200.0], [135.079407, 473.0], [137.059692, 277.0], [137.095505, 304.0], [147.079803, 322.0], [149.058395, 253.0], [149.095795, 297.0], [151.074799, 236.0], [151.111893, 174.0], [159.082504, 175.0], [161.095505, 878.0], [161.122894, 162.0], [163.075607, 161.0], [165.090195, 165.0], [177.0905, 225.0], [179.105896, 719.0], [187.110199, 292.0], [205.084106, 278.0], [205.121704, 500.0], [223.091995, 268.0], [223.133804, 392.0], [249.116592, 301.0], [267.1297, 248.0], [311.111389, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 105.0425 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Final:scan:407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341764", "EXTRACTSCAN": "20225", "SCANS": "20225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9b-9600000000-eed54078db278915ff05"}, "peaks": [[50.0732, 10.0], [54.104099, 11.0], [54.5891, 11.0], [55.742401, 11.0], [59.013, 481.0], [66.400497, 13.0], [67.285599, 13.0], [70.829803, 12.0], [71.0131, 354.0], [72.0448, 59.0], [74.209, 13.0], [74.559502, 12.0], [75.008102, 824.0], [77.107903, 15.0], [81.625198, 15.0], [82.029297, 60.0], [83.013199, 19.0], [86.0242, 36.0], [88.0401, 37.0], [89.021698, 13.0], [89.023903, 908.0], [90.027298, 37.0], [91.913902, 34.0], [98.024399, 532.0], [99.027901, 28.0], [99.032303, 40.0], [100.0401, 999.0], [101.024101, 131.0], [101.043404, 37.0], [104.035202, 55.0], [112.040199, 168.0], [113.024399, 79.0], [118.051003, 22.0], [119.034698, 143.0], [130.050903, 20.0], [131.034805, 122.0], [149.045303, 486.0], [150.048996, 34.0], [157.689301, 13.0], [160.061203, 14.0], [165.503006, 13.0], [186.929596, 16.0], [190.071793, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 298.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA2_HILICneg:scan:5675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341765", "EXTRACTSCAN": "20226", "SCANS": "20226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rl-9535000000-7b5fa17726ab4ca1ae0b"}, "peaks": [[57.0331, 137.0], [59.012501, 963.0], [61.9869, 227.0], [68.994301, 136.0], [71.012398, 395.0], [72.991699, 273.0], [75.007401, 414.0], [78.957603, 110.0], [85.028, 999.0], [87.007401, 180.0], [89.022797, 157.0], [95.012604, 123.0], [96.958504, 137.0], [99.007202, 182.0], [101.023201, 145.0], [108.989304, 105.0], [111.0075, 185.0], [113.023102, 770.0], [129.017899, 111.0], [135.028793, 426.0], [149.044601, 418.0], [151.000305, 151.0], [154.993103, 133.0], [163.060104, 106.0], [190.992996, 106.0], [191.054794, 129.0], [194.938904, 140.0], [216.988602, 129.0], [228.990204, 133.0], [240.988693, 128.0], [254.906494, 510.0], [264.989288, 112.0], [274.882111, 120.0], [276.888306, 213.0], [278.985413, 105.0], [294.899811, 406.0], [300.990295, 101.0], [302.985413, 104.0], [314.873901, 259.0], [326.985596, 103.0], [328.984192, 119.0], [336.854401, 190.0], [354.865601, 171.0], [358.891205, 132.0], [370.868011, 502.0], [390.983002, 101.0], [392.850311, 814.0], [393.850708, 160.0], [394.8479, 133.0], [412.824097, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRIDOXINE (delta mass: 162.0542 Da; putative annotation: N/A; putative formula: C7H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341766", "EXTRACTSCAN": "20227", "SCANS": "20227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0900000000-87d787d0bd765669cc65"}, "peaks": [[59.014099, 22.0], [87.007202, 79.0], [108.042198, 88.0], [121.054901, 155.0], [122.060799, 528.0], [135.026199, 131.0], [136.077194, 230.0], [138.056107, 165.0], [150.053604, 999.0], [151.060104, 190.0], [151.076096, 104.0], [176.071701, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 342.1065 Da; putative annotation: N/A; putative formula: C17H27O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341767", "EXTRACTSCAN": "20228", "SCANS": "20228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-7c0838e6608504d05249"}, "peaks": [[59.0173, 57.0], [59.026299, 10.0], [67.059898, 22.0], [71.015198, 17.0], [89.0233, 19.0], [89.029602, 29.0], [112.989098, 14.0], [113.028801, 21.0], [119.029198, 29.0], [129.055298, 429.0], [129.097, 84.0], [131.081696, 417.0], [155.036102, 72.0], [155.0802, 38.0], [156.080902, 76.0], [172.095703, 40.0], [173.0439, 532.0], [173.099701, 999.0], [179.056305, 36.0], [180.069595, 18.0], [195.012894, 19.0], [243.034897, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 310.1263 Da; putative annotation: N/A; putative formula: C10H10N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T3-3-E047_IR002__176:scan:3159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341768", "EXTRACTSCAN": "20229", "SCANS": "20229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i73-7944000000-e0a9cf2111c04257a210"}, "peaks": [[54.3661, 100.0], [58.8423, 91.0], [59.012001, 281.0], [62.959599, 113.0], [71.012199, 903.0], [83.340897, 128.0], [85.027603, 178.0], [87.007103, 160.0], [94.851196, 114.0], [101.022598, 568.0], [113.023102, 280.0], [145.048401, 127.0], [161.044205, 642.0], [191.054794, 685.0], [193.046005, 119.0], [235.082199, 506.0], [262.946014, 151.0], [264.750488, 158.0], [286.994598, 132.0], [293.055298, 129.0], [313.290588, 136.0], [367.123108, 999.0], [380.139404, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1032.336 Da; putative annotation: N/A; putative formula: C69H44N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1211.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341769", "EXTRACTSCAN": "20230", "SCANS": "20230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iti-2911000000-498519e519688778de82"}, "peaks": [[85.028, 157.0], [86.991699, 81.0], [87.007004, 163.0], [89.023003, 934.0], [92.723198, 58.0], [95.012497, 111.0], [97.660202, 69.0], [101.016998, 75.0], [101.023003, 861.0], [113.022903, 999.0], [119.0336, 536.0], [121.618896, 74.0], [121.678902, 84.0], [125.023102, 474.0], [131.033707, 176.0], [131.138199, 62.0], [139.416702, 61.0], [143.033798, 214.0], [149.044296, 76.0], [157.520096, 61.0], [161.044601, 482.0], [179.054901, 807.0], [180.201904, 59.0], [181.445404, 76.0], [193.071106, 82.0], [221.065506, 843.0], [263.076508, 88.0], [274.956787, 61.0], [355.123993, 133.0], [371.736115, 73.0], [383.118988, 447.0], [452.102814, 73.0], [545.17218, 200.0], [588.452026, 108.0], [679.231873, 90.0], [841.280396, 112.0], [918.81311, 83.0], [928.944885, 89.0], [1165.378296, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341770", "EXTRACTSCAN": "20231", "SCANS": "20231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yi-5900000000-c7ab70663f59dc0c57f0"}, "peaks": [[81.034302, 593.0], [84.9907, 13.0], [85.029198, 25.0], [87.044899, 49.0], [89.0242, 66.0], [98.728897, 10.0], [99.045197, 268.0], [101.0243, 128.0], [103.0401, 12.0], [115.040199, 54.0], [116.929001, 181.0], [117.055901, 358.0], [138.964798, 13.0], [143.035202, 19.0], [151.2966, 10.0], [161.045807, 999.0], [182.955597, 40.0], [185.166107, 15.0], [188.622299, 11.0], [229.034302, 20.0], [229.085403, 12.0], [229.155899, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 111.032 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_1_of_4_MeOHExt__Run17:scan:3647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341771", "EXTRACTSCAN": "20232", "SCANS": "20232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0970000000-65d8720712c1e611d970"}, "peaks": [[101.022903, 11.0], [128.034103, 999.0], [129.037704, 14.0], [144.868607, 46.0], [170.044907, 101.0], [180.066101, 29.0], [200.055801, 437.0], [221.841797, 132.0], [223.839493, 82.0], [224.056503, 58.0], [242.066498, 58.0], [258.921112, 32.0], [259.935699, 42.0], [260.077209, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 454.366 Da; putative annotation: N/A; putative formula: C27H50O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B9_Apple_Apple1:scan:2802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341772", "EXTRACTSCAN": "20233", "SCANS": "20233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3970000100-dc5370be3ed90b9523f9"}, "peaks": [[68.9953, 12.0], [78.958504, 432.0], [96.969597, 134.0], [97.065399, 23.0], [111.081398, 15.0], [112.985603, 27.0], [113.097397, 78.0], [125.096901, 121.0], [141.093094, 12.0], [152.996201, 239.0], [157.088196, 10.0], [159.102005, 999.0], [171.103104, 15.0], [173.081604, 12.0], [187.097397, 78.0], [209.080994, 23.0], [223.002304, 110.0], [241.012405, 390.0], [255.233704, 762.0], [259.02301, 29.0], [295.093903, 11.0], [297.036407, 25.0], [391.230194, 53.0], [553.273926, 23.0], [713.389221, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 44.0259 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_50_2-neg:scan:1769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341773", "EXTRACTSCAN": "20234", "SCANS": "20234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-2a471c26f54de800f3a2"}, "peaks": [[57.115898, 56.0], [59.234001, 84.0], [66.256401, 15.0], [68.168404, 30.0], [69.183098, 24.0], [78.978401, 14.0], [81.181099, 26.0], [82.018501, 28.0], [83.0494, 97.0], [84.007896, 25.0], [87.153198, 175.0], [92.417099, 10.0], [93.199997, 11.0], [95.019897, 49.0], [96.007004, 15.0], [97.033401, 102.0], [98.105202, 44.0], [99.133102, 45.0], [100.016502, 12.0], [105.153297, 31.0], [106.074699, 47.0], [107.056503, 52.0], [107.945297, 45.0], [109.065102, 312.0], [110.045601, 179.0], [111.075699, 259.0], [112.155502, 16.0], [113.113503, 13.0], [114.218903, 12.0], [115.091202, 21.0], [121.9823, 54.0], [123.024101, 23.0], [123.985497, 34.0], [125.0439, 999.0], [126.016899, 161.0], [126.935898, 209.0], [128.044296, 124.0], [133.755997, 15.0], [137.283096, 21.0], [139.027298, 69.0], [139.931503, 10.0], [141.019806, 227.0], [142.024094, 203.0], [149.053101, 34.0], [150.171204, 66.0], [150.981903, 384.0], [152.074097, 28.0], [152.9944, 76.0], [154.100601, 15.0], [169.1474, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 356.1872 Da; putative annotation: (3-(Hexopyranosyloxy)-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341774", "EXTRACTSCAN": "20235", "SCANS": "20235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7709000000-fe18a9b86c82ad429eb2"}, "peaks": [[71.023903, 97.0], [73.028801, 147.0], [85.025002, 318.0], [89.025002, 271.0], [101.023697, 116.0], [113.034698, 61.0], [143.032196, 206.0], [148.055099, 210.0], [151.039795, 71.0], [161.043304, 219.0], [373.188202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 266.0796 Da; putative annotation: P-CRESOL GLUCURONIDE; putative formula: C13H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ72_neg_1:scan:795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341775", "EXTRACTSCAN": "20236", "SCANS": "20236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9610200000-9a82e8c0a638e4eda534"}, "peaks": [[57.033699, 467.0], [59.012901, 730.0], [71.012901, 376.0], [71.049202, 189.0], [72.992104, 999.0], [73.028702, 480.0], [75.008003, 306.0], [80.658501, 188.0], [80.964401, 287.0], [83.0495, 300.0], [85.028397, 430.0], [87.007896, 574.0], [87.0439, 317.0], [95.049202, 364.0], [96.959198, 380.0], [97.064796, 258.0], [99.008003, 226.0], [99.0438, 337.0], [101.023102, 216.0], [107.049599, 301.0], [109.064903, 209.0], [111.007599, 204.0], [111.044296, 317.0], [113.024002, 316.0], [115.038902, 260.0], [121.065002, 291.0], [125.023499, 258.0], [125.059898, 349.0], [137.060196, 343.0], [139.039505, 284.0], [147.079895, 210.0], [149.0961, 233.0], [151.076202, 311.0], [165.054794, 241.0], [165.091599, 263.0], [167.071701, 216.0], [177.092102, 256.0], [181.087204, 222.0], [203.145996, 233.0], [224.591995, 182.0], [225.158203, 418.0], [279.93219, 167.0], [283.085205, 235.0], [291.159607, 194.0], [353.123901, 297.0], [397.11261, 254.0], [415.115814, 223.0], [441.139801, 315.0], [459.105103, 762.0], [459.152588, 645.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 220.0069 Da; putative annotation: N/A; putative formula: C6H9N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341776", "EXTRACTSCAN": "20237", "SCANS": "20237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4970000000-3356eb2ef0e4c5593166"}, "peaks": [[59.0135, 47.0], [71.013901, 61.0], [72.992897, 45.0], [73.029404, 205.0], [75.0084, 22.0], [79.957001, 25.0], [80.964897, 24.0], [85.029297, 125.0], [87.008499, 20.0], [89.0243, 31.0], [95.013702, 27.0], [99.008598, 40.0], [101.024101, 23.0], [103.003403, 79.0], [106.085899, 12.0], [113.016403, 16.0], [113.0243, 524.0], [115.0037, 18.0], [117.019501, 22.0], [117.070999, 11.0], [129.018906, 14.0], [131.035004, 30.0], [132.045502, 44.0], [133.014206, 18.0], [133.066299, 29.0], [143.086899, 32.0], [145.1017, 13.0], [157.013504, 23.0], [175.024796, 138.0], [184.022797, 12.0], [193.035095, 288.0], [193.0867, 20.0], [211.980896, 21.0], [211.985596, 14.0], [212.002197, 999.0], [237.076599, 131.0], [237.113693, 39.0], [333.057495, 14.0], [345.155914, 19.0], [413.099701, 15.0], [413.146088, 30.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 810.4044 Da; putative annotation: N/A; putative formula: C34H62N6O14S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "973.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341777", "EXTRACTSCAN": "20238", "SCANS": "20238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-3b7c5bd4dfa79dc27eb7"}, "peaks": [[68.3414, 11.0], [68.938301, 18.0], [71.009102, 12.0], [71.012497, 146.0], [73.028099, 188.0], [81.032997, 14.0], [83.012398, 81.0], [87.007202, 19.0], [89.023003, 42.0], [95.012001, 16.0], [97.028198, 163.0], [101.023102, 984.0], [103.038803, 59.0], [113.023399, 53.0], [115.038696, 57.0], [119.033501, 29.0], [125.023201, 29.0], [131.033798, 22.0], [143.033798, 206.0], [145.049103, 27.0], [150.997299, 11.0], [161.044601, 999.0], [163.060104, 281.0], [205.070999, 138.0], [247.082199, 440.0], [265.092712, 160.0], [302.358887, 11.0], [325.114014, 395.0], [927.458374, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 32.0051 Da; putative annotation: N/A; putative formula: C4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "121.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_H7:scan:87", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341778", "EXTRACTSCAN": "20239", "SCANS": "20239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-07278f56fef5d19223c6"}, "peaks": [[50.002899, 13.0], [55.018398, 16.0], [58.005402, 12.0], [59.013199, 306.0], [60.986599, 15.0], [71.013298, 999.0], [72.992599, 28.0], [73.028999, 11.0], [75.0084, 23.0], [78.958702, 29.0], [83.013496, 44.0], [87.0084, 54.0], [89.0242, 374.0], [93.0345, 44.0], [101.024399, 178.0], [101.030701, 14.0], [121.004601, 52.0], [121.029701, 368.0], [121.0504, 75.0], [121.065804, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 964.9928 Da; putative annotation: N/A; putative formula: C53H120N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1306.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_RA8_01_8258:scan:423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341779", "EXTRACTSCAN": "20240", "SCANS": "20240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0039000000-6d18de19fce8b709aecb"}, "peaks": [[237.090805, 11.0], [239.067505, 29.0], [251.070206, 24.0], [252.079102, 142.0], [253.085297, 22.0], [267.066193, 286.0], [267.10321, 164.0], [268.034698, 20.0], [268.106293, 24.0], [269.044403, 27.0], [282.091309, 75.0], [283.062103, 54.0], [284.069214, 12.0], [297.113495, 61.0], [299.090607, 10.0], [311.056396, 762.0], [312.061005, 76.0], [313.112793, 28.0], [326.07901, 183.0], [327.084198, 26.0], [341.103302, 999.0], [342.110687, 129.0], [343.106995, 14.0], [385.092987, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 220.0589 Da; putative annotation: N/A; putative formula: C11H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:5991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341780", "EXTRACTSCAN": "20241", "SCANS": "20241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0925353100-f29dde3ef0518b14fdb0"}, "peaks": [[61.987701, 111.0], [101.020599, 111.0], [113.025299, 111.0], [141.010101, 285.0], [161.037201, 999.0], [179.057098, 285.0], [179.994904, 63.0], [207.046402, 63.0], [221.070007, 63.0], [223.026001, 63.0], [263.07251, 174.0], [281.096405, 222.0], [305.086914, 63.0], [321.06781, 111.0], [341.109192, 793.0], [369.099792, 63.0], [383.127808, 174.0], [411.107697, 63.0], [425.128296, 285.0], [443.159912, 111.0], [458.864685, 63.0], [480.889008, 63.0], [483.073486, 63.0], [502.808502, 63.0], [503.158386, 285.0], [515.094299, 63.0], [525.258423, 63.0], [542.992126, 63.0], [546.929077, 63.0], [556.910095, 63.0], [562.789307, 63.0], [562.966003, 63.0], [564.992004, 63.0], [573.101685, 111.0], [580.954224, 63.0], [581.076172, 63.0], [598.829712, 63.0], [599.345703, 63.0], [601.018982, 63.0], [602.849915, 63.0], [602.956909, 63.0], [603.181274, 63.0], [617.164612, 111.0], [626.73999, 63.0], [633.18457, 63.0], [635.120483, 63.0], [638.124023, 63.0], [663.155884, 111.0], [723.214722, 222.0], [723.36969, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 334.1988 Da; putative annotation: N/A; putative formula: C16H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:9345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341781", "EXTRACTSCAN": "20242", "SCANS": "20242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-4923000000-e2b1cdbc71af9c7d4e14"}, "peaks": [[50.580101, 66.0], [51.9146, 62.0], [52.748299, 75.0], [53.9883, 64.0], [55.060902, 61.0], [59.013199, 261.0], [60.2836, 80.0], [64.575699, 91.0], [68.384903, 76.0], [71.013298, 258.0], [78.4048, 73.0], [81.561897, 71.0], [82.906303, 101.0], [85.029198, 150.0], [89.024101, 231.0], [101.0243, 612.0], [112.985603, 156.0], [113.024498, 212.0], [119.034798, 146.0], [125.024498, 159.0], [131.034897, 191.0], [152.797607, 100.0], [161.045502, 351.0], [169.013794, 168.0], [174.9561, 999.0], [189.092606, 154.0], [194.9478, 88.0], [242.943497, 183.0], [255.029099, 112.0], [284.032715, 302.0], [284.401489, 98.0], [285.041504, 117.0], [288.462006, 109.0], [295.134003, 177.0], [300.999298, 179.0], [335.207489, 830.0], [336.210602, 258.0], [447.092987, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 192.0627 Da; putative annotation: N/A; putative formula: C11H14O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:8652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341782", "EXTRACTSCAN": "20243", "SCANS": "20243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar9-8905100000-1cfa35a53daa705409cd"}, "peaks": [[50.393101, 150.0], [56.723701, 187.0], [57.033798, 239.0], [57.343102, 167.0], [59.0131, 779.0], [60.070999, 162.0], [60.920601, 226.0], [62.713299, 203.0], [65.243698, 189.0], [71.013, 237.0], [73.562798, 207.0], [83.049698, 216.0], [85.180702, 222.0], [88.059601, 175.0], [89.023903, 671.0], [95.868401, 172.0], [98.709702, 221.0], [109.029297, 371.0], [113.472504, 203.0], [121.029198, 461.0], [124.054001, 206.0], [125.024101, 273.0], [136.013504, 193.0], [150.548904, 191.0], [165.055603, 849.0], [169.014206, 344.0], [179.071198, 999.0], [189.0923, 256.0], [189.762604, 218.0], [193.0867, 202.0], [203.282501, 208.0], [206.550095, 283.0], [311.128296, 261.0], [339.123596, 631.0], [340.087585, 234.0], [340.128906, 225.0], [340.293793, 217.0], [341.139496, 278.0], [344.968994, 213.0], [359.151215, 243.0], [369.953491, 216.0], [373.415588, 228.0], [455.757202, 234.0], [491.191406, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 31.8895 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.930000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_Control_C_Spent_medium______Run135:scan:3345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341783", "EXTRACTSCAN": "20244", "SCANS": "20244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9530000000-b01569875388d7cb8140"}, "peaks": [[55.017502, 13.0], [57.033199, 133.0], [58.0047, 17.0], [59.012501, 171.0], [59.138699, 10.0], [61.9869, 12.0], [62.952202, 10.0], [68.996803, 16.0], [71.012497, 223.0], [72.991798, 18.0], [73.028503, 14.0], [83.012497, 67.0], [84.020599, 82.0], [85.028099, 790.0], [87.007401, 517.0], [87.0439, 19.0], [89.023003, 223.0], [92.926598, 58.0], [97.028198, 24.0], [99.007202, 43.0], [101.023201, 158.0], [111.007599, 122.0], [113.023201, 16.0], [115.038696, 22.0], [119.033798, 51.0], [129.018204, 899.0], [130.021698, 12.0], [131.0336, 11.0], [141.018295, 79.0], [146.974701, 13.0], [159.029099, 205.0], [209.066299, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 175.9983 Da; putative annotation: N/A; putative formula: C4H5N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC23:scan:481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341784", "EXTRACTSCAN": "20245", "SCANS": "20245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-7793000000-86779955808eaa6d5720"}, "peaks": [[59.012299, 332.0], [69.032997, 17.0], [71.012199, 112.0], [72.585503, 21.0], [73.028, 158.0], [75.954498, 19.0], [80.826302, 15.0], [81.120201, 18.0], [85.028, 85.0], [92.9263, 92.0], [97.028198, 87.0], [101.023003, 201.0], [103.038696, 22.0], [109.531197, 19.0], [113.024002, 22.0], [115.919403, 24.0], [131.033905, 23.0], [134.893707, 166.0], [146.865906, 27.0], [160.841202, 25.0], [163.060501, 376.0], [164.837906, 21.0], [186.193497, 23.0], [187.020599, 24.0], [193.164703, 20.0], [222.996094, 25.0], [253.135696, 25.0], [282.779388, 21.0], [293.707611, 21.0], [297.135193, 999.0], [298.137695, 42.0], [299.07901, 22.0], [329.234894, 37.0], [348.895813, 23.0], [357.070007, 315.0], [357.110596, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_C3:scan:1069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341785", "EXTRACTSCAN": "20246", "SCANS": "20246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2978000000-efdae32c40b5b873db06"}, "peaks": [[54.599899, 37.0], [56.585602, 39.0], [58.342098, 43.0], [59.0131, 156.0], [62.050201, 42.0], [65.188004, 37.0], [81.777802, 39.0], [96.276703, 40.0], [101.024498, 48.0], [110.965103, 43.0], [115.076302, 68.0], [121.029602, 136.0], [123.0811, 44.0], [125.097198, 104.0], [135.0457, 63.0], [141.091995, 64.0], [145.086304, 48.0], [157.086594, 69.0], [169.087204, 47.0], [171.103104, 212.0], [180.078995, 81.0], [183.102493, 44.0], [185.118805, 54.0], [187.098007, 249.0], [188.101501, 49.0], [199.098297, 164.0], [199.133804, 99.0], [201.113998, 236.0], [211.096298, 47.0], [213.113297, 131.0], [213.5867, 53.0], [215.129196, 53.0], [222.089996, 46.0], [223.097702, 222.0], [225.092194, 100.0], [225.113297, 100.0], [260.933014, 46.0], [269.502502, 43.0], [270.238495, 46.0], [283.877197, 42.0], [287.223602, 61.0], [288.925598, 50.0], [295.676788, 42.0], [312.136902, 67.0], [313.144989, 999.0], [343.162994, 50.0], [344.089111, 96.0], [359.076996, 64.0], [359.114807, 61.0], [359.207794, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 102.0276 Da; putative annotation: N/A; putative formula: H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:13903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341786", "EXTRACTSCAN": "20247", "SCANS": "20247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9230100000-aece05317d0d5e274f6b"}, "peaks": [[41.5732, 165.0], [59.013901, 999.0], [64.249298, 285.0], [71.013901, 350.0], [72.0056, 159.0], [87.0084, 209.0], [89.024399, 490.0], [94.029999, 350.0], [101.0242, 344.0], [124.040497, 464.0], [125.043098, 182.0], [210.431107, 161.0], [221.0672, 203.0], [253.119507, 512.0], [254.121506, 419.0], [398.164886, 290.0], [416.184204, 192.0], [458.327301, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 242.1876 Da; putative annotation: N/A; putative formula: C14H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341787", "EXTRACTSCAN": "20248", "SCANS": "20248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-8968000000-8dbeb77dd29d9c2be699"}, "peaks": [[55.018002, 16.0], [57.033798, 15.0], [59.0131, 327.0], [69.033897, 19.0], [71.013199, 229.0], [72.044701, 12.0], [72.992302, 14.0], [73.028801, 48.0], [83.013397, 18.0], [85.028999, 161.0], [89.024002, 143.0], [94.980301, 18.0], [97.029099, 14.0], [98.060997, 32.0], [101.0243, 86.0], [109.029503, 36.0], [114.055801, 14.0], [118.980499, 32.0], [140.071701, 63.0], [176.092194, 13.0], [194.085205, 13.0], [194.103195, 251.0], [199.170303, 570.0], [212.201797, 561.0], [236.202194, 28.0], [254.212601, 35.0], [266.212097, 20.0], [268.229492, 11.0], [270.24411, 13.0], [280.2276, 11.0], [284.222198, 10.0], [298.238586, 80.0], [358.258606, 56.0], [376.270203, 999.0], [400.215088, 22.0], [418.226715, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Acetylmorphine (delta mass: 82.0012 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:9553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341788", "EXTRACTSCAN": "20249", "SCANS": "20249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1469000000-cf56bfdde6933de0102f"}, "peaks": [[59.012299, 115.0], [66.1231, 10.0], [67.916199, 12.0], [70.176598, 18.0], [78.957703, 17.0], [79.955902, 17.0], [82.045898, 10.0], [100.909103, 15.0], [114.981796, 386.0], [141.015106, 106.0], [152.994202, 54.0], [162.009293, 13.0], [166.158096, 14.0], [198.1474, 14.0], [217.039795, 28.0], [244.136002, 781.0], [266.117706, 27.0], [301.974609, 24.0], [325.184113, 15.0], [326.139313, 999.0], [326.184998, 100.0], [327.14209, 32.0], [348.120697, 17.0], [407.161407, 13.0], [408.212585, 61.0], [408.286896, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 180.0421 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341789", "EXTRACTSCAN": "20250", "SCANS": "20250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bk-9831000000-29d4651c8aa744d5c4f2"}, "peaks": [[55.018101, 149.0], [59.0131, 265.0], [64.050797, 170.0], [66.766602, 155.0], [67.126099, 170.0], [71.013298, 340.0], [72.9925, 329.0], [76.045799, 170.0], [83.0131, 233.0], [85.028999, 270.0], [86.197601, 232.0], [87.008301, 363.0], [97.029503, 511.0], [99.008102, 273.0], [99.722198, 182.0], [110.367302, 218.0], [113.024002, 306.0], [115.0037, 550.0], [139.040298, 259.0], [153.055405, 173.0], [175.024704, 999.0], [184.397202, 187.0], [193.251205, 176.0], [193.981705, 212.0], [197.045807, 360.0], [225.041306, 211.0], [255.050095, 982.0], [285.062103, 311.0], [345.043793, 270.0], [345.082001, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 132.0427 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:1341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341790", "EXTRACTSCAN": "20251", "SCANS": "20251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-4900000000-15f5f050172786ee277f"}, "peaks": [[59.0135, 98.0], [71.013802, 228.0], [73.029297, 241.0], [82.304497, 67.0], [83.014099, 72.0], [89.024399, 544.0], [92.065399, 107.0], [97.029503, 319.0], [101.0243, 899.0], [113.726898, 67.0], [119.034599, 76.0], [122.305901, 69.0], [122.711098, 68.0], [131.034897, 149.0], [143.034698, 95.0], [149.045593, 999.0], [161.0457, 388.0], [191.056305, 286.0], [302.357208, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 146.0741 Da; putative annotation: N/A; putative formula: C3H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341791", "EXTRACTSCAN": "20252", "SCANS": "20252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9810200000-801ed51b121c60444d37"}, "peaks": [[57.033501, 220.0], [59.012798, 735.0], [66.345299, 159.0], [71.012802, 404.0], [72.992203, 570.0], [73.028397, 697.0], [75.007797, 427.0], [80.916, 193.0], [85.028397, 310.0], [87.007797, 576.0], [87.044296, 194.0], [89.023697, 215.0], [93.033798, 217.0], [97.028397, 422.0], [99.007599, 207.0], [99.044197, 582.0], [101.023499, 268.0], [103.068497, 163.0], [107.049004, 195.0], [111.044296, 197.0], [113.023201, 196.0], [115.039101, 282.0], [121.065102, 290.0], [123.044296, 303.0], [125.059898, 238.0], [125.872299, 203.0], [127.0392, 352.0], [135.044403, 173.0], [135.081207, 198.0], [137.059494, 273.0], [139.039703, 228.0], [151.075394, 295.0], [151.171402, 164.0], [153.055405, 251.0], [160.840897, 317.0], [161.060806, 180.0], [162.838303, 274.0], [163.076508, 226.0], [165.093597, 196.0], [169.050903, 200.0], [207.066696, 219.0], [225.987, 358.0], [232.099792, 194.0], [441.175903, 299.0], [451.167999, 343.0], [455.148285, 231.0], [487.180511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 976.7414 Da; putative annotation: N/A; putative formula: C54H104O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1137.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341792", "EXTRACTSCAN": "20253", "SCANS": "20253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9823020000-b446924f09e9b54deebd"}, "peaks": [[71.012299, 999.0], [73.027901, 363.0], [81.286102, 185.0], [83.012398, 240.0], [85.027901, 600.0], [87.480301, 197.0], [89.022903, 438.0], [98.4048, 195.0], [101.0233, 987.0], [109.720001, 199.0], [109.853401, 229.0], [111.9879, 233.0], [112.984497, 236.0], [113.023003, 417.0], [136.919006, 181.0], [143.106796, 405.0], [161.043396, 233.0], [249.077805, 254.0], [261.433502, 231.0], [289.746094, 237.0], [351.328308, 432.0], [392.714691, 205.0], [397.331787, 646.0], [532.827515, 230.0], [548.407471, 252.0], [577.390625, 450.0], [738.756775, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 191.2506 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D132_NEG:scan:663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341793", "EXTRACTSCAN": "20254", "SCANS": "20254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rj-1901000000-7a7a70b144be33e28fb2"}, "peaks": [[74.255402, 163.0], [82.029404, 353.0], [94.863098, 199.0], [103.742699, 184.0], [103.8965, 180.0], [108.045197, 904.0], [108.048302, 180.0], [112.040001, 292.0], [117.381302, 161.0], [118.207397, 208.0], [136.039993, 999.0], [197.044296, 245.0], [198.039902, 291.0], [251.516296, 200.0], [310.880402, 230.0], [372.477997, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 111.4388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:14346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341794", "EXTRACTSCAN": "20255", "SCANS": "20255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0590000000-57597da94bc7a6309cda"}, "peaks": [[59.0131, 29.0], [61.988201, 26.0], [71.014503, 88.0], [85.034798, 81.0], [89.025902, 41.0], [101.021797, 99.0], [119.034302, 12.0], [131.034607, 19.0], [135.048706, 236.0], [154.949493, 55.0], [155.070801, 27.0], [161.038193, 42.0], [163.060501, 999.0], [164.065903, 163.0], [172.917801, 58.0], [178.076996, 59.0], [198.899994, 62.0], [201.083694, 47.0], [213.077499, 16.0], [217.0504, 32.0], [220.104599, 65.0], [229.057693, 66.0], [238.855392, 17.0], [239.198196, 17.0], [250.147003, 95.0], [251.076996, 52.0], [251.120697, 26.0], [251.135696, 17.0], [251.146896, 122.0], [252.122406, 17.0], [253.214203, 96.0], [253.2267, 52.0], [255.073807, 35.0], [255.231598, 770.0], [255.256897, 53.0], [256.233185, 114.0], [259.064697, 106.0], [259.082397, 53.0], [264.164001, 134.0], [267.152802, 72.0], [267.237091, 143.0], [269.211914, 180.0], [269.253296, 288.0], [271.129211, 54.0], [273.169189, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 1280.5306 Da; putative annotation: N/A; putative formula: C62H76N18O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1443.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:2749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341795", "EXTRACTSCAN": "20256", "SCANS": "20256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9500100000-deee8f1a0dc1d35e75f1"}, "peaks": [[50.604401, 194.0], [54.8013, 195.0], [55.0163, 168.0], [59.012402, 999.0], [62.710999, 201.0], [69.514397, 168.0], [71.012398, 565.0], [75.272797, 186.0], [76.165298, 168.0], [77.016197, 179.0], [85.028, 575.0], [87.007301, 420.0], [89.023102, 391.0], [101.022797, 476.0], [112.984299, 228.0], [113.023003, 549.0], [127.0392, 398.0], [143.033798, 392.0], [145.049103, 213.0], [159.061295, 209.0], [446.281403, 217.0], [494.584503, 307.0], [871.68457, 304.0], [957.069519, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 110.0367 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_16:scan:3218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341796", "EXTRACTSCAN": "20257", "SCANS": "20257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0237900000-91cc4dee097873030818"}, "peaks": [[51.3615, 15.0], [58.713501, 19.0], [67.505402, 16.0], [91.585602, 21.0], [109.028099, 73.0], [133.028107, 24.0], [137.147095, 19.0], [149.023605, 30.0], [161.023193, 58.0], [177.019302, 24.0], [184.146301, 21.0], [187.208694, 22.0], [188.9888, 20.0], [193.387695, 20.0], [199.037003, 27.0], [201.0186, 52.0], [205.086899, 34.0], [219.139404, 106.0], [220.641495, 20.0], [259.133514, 36.0], [261.148895, 39.0], [267.104095, 41.0], [284.030396, 28.0], [287.129211, 101.0], [300.841003, 19.0], [308.108307, 22.0], [309.041687, 22.0], [323.055206, 32.0], [329.139191, 999.0], [352.096985, 23.0], [393.169006, 41.0], [421.165588, 954.0], [427.299896, 23.0], [439.175598, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-1H-indole (delta mass: 43.9978 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D118_NEG:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341797", "EXTRACTSCAN": "20258", "SCANS": "20258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-531972788a360caafc0b"}, "peaks": [[89.282501, 10.0], [128.049896, 22.0], [129.053406, 229.0], [130.065704, 128.0], [131.069, 999.0], [175.058594, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 436.061 Da; putative annotation: N/A; putative formula: C15H20N2O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341798", "EXTRACTSCAN": "20259", "SCANS": "20259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9510000000-c3fc960dbdf1ddc07bb9"}, "peaks": [[55.418098, 83.0], [59.013199, 703.0], [61.8167, 96.0], [63.2159, 88.0], [71.013298, 502.0], [78.958504, 132.0], [85.029099, 360.0], [87.008499, 571.0], [88.186401, 101.0], [89.0242, 953.0], [90.039703, 94.0], [95.013702, 129.0], [96.9599, 350.0], [96.969498, 746.0], [101.024399, 746.0], [113.024498, 999.0], [114.079697, 84.0], [118.261703, 86.0], [119.035004, 562.0], [150.522003, 94.0], [153.321793, 116.0], [161.045197, 126.0], [179.055801, 247.0], [216.928497, 253.0], [232.902298, 199.0], [253.882401, 107.0], [293.087585, 362.0], [312.296112, 120.0], [337.077606, 190.0], [408.427887, 107.0], [517.140625, 309.0], [536.981079, 119.0], [592.728271, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannitol (delta mass: 112.0524 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341799", "EXTRACTSCAN": "20260", "SCANS": "20260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btc-9840000000-d084142eba667ce8bd38"}, "peaks": [[54.495602, 141.0], [59.012798, 999.0], [62.428799, 161.0], [71.013199, 403.0], [85.028999, 303.0], [89.024101, 186.0], [101.023903, 491.0], [101.732498, 169.0], [113.024002, 257.0], [117.739502, 173.0], [157.050903, 235.0], [163.061798, 472.0], [165.416107, 172.0], [169.485794, 202.0], [255.957001, 202.0], [293.12381, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 342.1464 Da; putative annotation: N/A; putative formula: C12H26N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:8907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341800", "EXTRACTSCAN": "20261", "SCANS": "20261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9625000000-b2c3e7a6135fa6faf8e4"}, "peaks": [[50.322899, 59.0], [52.252998, 63.0], [56.010399, 72.0], [58.1264, 62.0], [59.013199, 518.0], [68.543503, 68.0], [69.354897, 70.0], [70.333298, 77.0], [70.702599, 76.0], [71.013298, 520.0], [71.045197, 73.0], [71.292603, 76.0], [74.900101, 82.0], [85.028999, 73.0], [89.024101, 913.0], [91.913399, 230.0], [92.787697, 73.0], [97.445, 75.0], [101.0243, 92.0], [109.855904, 75.0], [113.0243, 171.0], [125.024002, 131.0], [131.034698, 118.0], [161.060593, 578.0], [169.013901, 513.0], [171.226501, 77.0], [173.023895, 83.0], [174.9561, 82.0], [188.645203, 72.0], [190.063797, 83.0], [191.056396, 175.0], [203.071198, 273.0], [205.087097, 222.0], [231.029602, 97.0], [231.746506, 87.0], [244.657394, 76.0], [265.368408, 88.0], [291.406586, 90.0], [300.998199, 99.0], [309.112915, 999.0], [310.116608, 169.0], [311.128693, 171.0], [315.229889, 79.0], [340.127014, 109.0], [341.139709, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 93.982 Da; putative annotation: N/A; putative formula: CH3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_H6:scan:73", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341801", "EXTRACTSCAN": "20262", "SCANS": "20262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6940000000-12241f4be6bb03d3244c"}, "peaks": [[57.033798, 134.0], [59.0131, 435.0], [61.987598, 138.0], [71.013298, 744.0], [72.992401, 218.0], [73.029099, 223.0], [75.008202, 312.0], [78.958397, 208.0], [81.990601, 160.0], [83.049896, 262.0], [85.029198, 283.0], [87.008301, 201.0], [89.024399, 150.0], [95.049896, 169.0], [97.029099, 276.0], [99.0084, 525.0], [99.044899, 159.0], [101.0242, 345.0], [109.029404, 199.0], [109.065399, 247.0], [111.045197, 264.0], [112.985703, 304.0], [113.024498, 420.0], [115.003799, 341.0], [115.039703, 157.0], [116.071297, 147.0], [117.019402, 260.0], [119.035004, 218.0], [128.0354, 162.0], [131.034698, 205.0], [133.050705, 312.0], [139.040207, 222.0], [139.076401, 174.0], [141.056, 174.0], [152.995499, 544.0], [153.017899, 151.0], [154.997101, 198.0], [165.092102, 195.0], [167.071503, 143.0], [171.0056, 133.0], [183.030197, 144.0], [183.066605, 288.0], [183.102707, 191.0], [201.075607, 142.0], [205.052597, 416.0], [207.048706, 135.0], [227.092194, 173.0], [245.042801, 504.0], [245.067398, 999.0], [245.102295, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 540.154 Da; putative annotation: N/A; putative formula: C23H24N8O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1043.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_20_HILICneg:scan:13917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341802", "EXTRACTSCAN": "20263", "SCANS": "20263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0621090000-fdf5de534441aab0a7c8"}, "peaks": [[89.025002, 97.0], [101.024803, 161.0], [113.025398, 66.0], [144.5849, 63.0], [161.046494, 328.0], [179.057693, 111.0], [221.068298, 149.0], [263.077393, 93.0], [341.107208, 87.0], [383.122192, 133.0], [425.125214, 113.0], [539.140381, 999.0], [540.944397, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 221.7943 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:3797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341803", "EXTRACTSCAN": "20264", "SCANS": "20264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9800000000-5d6e71fd4e9e4b11f5ae"}, "peaks": [[44.996399, 137.0], [46.998798, 69.0], [57.031601, 59.0], [58.004799, 59.0], [59.010899, 466.0], [60.0149, 137.0], [61.014099, 69.0], [61.986099, 275.0], [71.010498, 602.0], [72.018303, 59.0], [73.027298, 137.0], [75.004097, 69.0], [83.000999, 69.0], [85.028503, 476.0], [86.030602, 137.0], [87.005798, 343.0], [88.012802, 137.0], [88.752701, 59.0], [89.023003, 999.0], [90.028297, 275.0], [91.025803, 343.0], [97.029297, 137.0], [101.0233, 275.0], [102.025803, 137.0], [103.027603, 69.0], [111.004898, 69.0], [112.675499, 137.0], [113.018799, 840.0], [114.025101, 275.0], [115.026703, 343.0], [119.031097, 275.0], [120.037498, 69.0], [121.038902, 69.0], [125.019997, 69.0], [127.028397, 69.0], [131.028793, 206.0], [133.040894, 137.0], [143.032104, 206.0], [145.044205, 69.0], [149.048996, 69.0], [151.049393, 69.0], [159.0336, 69.0], [161.047897, 275.0], [162.044601, 206.0], [163.053406, 69.0], [177.042603, 69.0], [179.050995, 343.0], [180.056595, 206.0], [181.059402, 206.0], [191.024399, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 60.0095 Da; putative annotation: N/A; putative formula: C4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:3832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341804", "EXTRACTSCAN": "20265", "SCANS": "20265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-6946000000-1348ed7ba1922d0bdf48"}, "peaks": [[58.399399, 86.0], [59.0121, 400.0], [60.3344, 86.0], [61.9874, 100.0], [67.025101, 86.0], [71.013, 200.0], [72.991402, 86.0], [75.004204, 86.0], [80.913399, 86.0], [81.067703, 86.0], [83.011398, 86.0], [85.008003, 200.0], [85.4114, 86.0], [87.008598, 86.0], [89.021797, 86.0], [95.007896, 86.0], [97.026703, 86.0], [98.999603, 86.0], [100.035698, 86.0], [101.020699, 200.0], [103.020699, 200.0], [109.013702, 86.0], [109.486702, 86.0], [111.014, 100.0], [113.030998, 300.0], [115.025398, 100.0], [119.026703, 100.0], [125.021797, 200.0], [127.019096, 200.0], [139.0103, 86.0], [145.034302, 200.0], [150.920105, 86.0], [157.030396, 400.0], [169.035004, 100.0], [186.468201, 100.0], [187.042496, 400.0], [202.996994, 100.0], [205.048492, 300.0], [217.060593, 300.0], [239.084793, 86.0], [247.066696, 300.0], [277.071991, 400.0], [285.037689, 86.0], [307.077515, 999.0], [325.077789, 86.0], [325.186798, 86.0], [349.109314, 86.0], [366.404907, 86.0], [367.112701, 828.0], [367.355103, 86.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 98.0004 Da; putative annotation: N/A; putative formula: C4H2O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341805", "EXTRACTSCAN": "20266", "SCANS": "20266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-2900000000-61d2263c4d29203c0a31"}, "peaks": [[57.033798, 44.0], [59.012901, 85.0], [61.765099, 33.0], [67.376602, 32.0], [69.033798, 42.0], [71.013199, 106.0], [71.0494, 57.0], [73.906097, 33.0], [83.013199, 41.0], [83.049797, 49.0], [85.0289, 117.0], [95.049797, 55.0], [97.029404, 75.0], [99.008499, 85.0], [99.044899, 156.0], [99.923798, 36.0], [101.468399, 38.0], [109.029503, 128.0], [110.0373, 38.0], [111.008797, 298.0], [111.044998, 123.0], [113.024399, 132.0], [115.003502, 999.0], [123.044899, 72.0], [125.060699, 169.0], [127.0401, 86.0], [129.019302, 137.0], [133.968201, 39.0], [135.045395, 52.0], [143.296402, 49.0], [153.055695, 129.0], [155.0345, 123.0], [157.013901, 49.0], [158.128403, 36.0], [159.0298, 225.0], [161.507797, 39.0], [167.034897, 51.0], [185.045502, 71.0], [197.045105, 58.0], [199.024704, 568.0], [259.046387, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 44.0037 Da; putative annotation: N/A; putative formula: C5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:1140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341806", "EXTRACTSCAN": "20267", "SCANS": "20267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ox-2971000000-743f4ffaa10132485d85"}, "peaks": [[71.012703, 169.0], [71.117104, 95.0], [89.023804, 228.0], [89.247597, 143.0], [91.019997, 147.0], [97.064903, 224.0], [101.024399, 158.0], [112.985802, 154.0], [113.023903, 173.0], [118.003403, 107.0], [119.0149, 246.0], [119.033699, 437.0], [148.899902, 143.0], [149.023605, 118.0], [161.118393, 173.0], [175.003296, 999.0], [180.073807, 242.0], [190.027405, 522.0], [191.032593, 353.0], [191.893997, 103.0], [205.049606, 764.0], [205.465607, 81.0], [206.923492, 235.0], [221.082199, 316.0], [221.176498, 158.0], [221.612701, 103.0], [222.239105, 114.0], [223.060898, 250.0], [247.063507, 617.0], [247.283203, 77.0], [248.065002, 209.0], [265.072601, 154.0], [267.079193, 345.0], [306.035614, 95.0], [341.111908, 562.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:2 (delta mass: 446.3566 Da; putative annotation: N/A; putative formula: C25H46N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_D_Lip_Neg:scan:4152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341807", "EXTRACTSCAN": "20268", "SCANS": "20268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0490040000-17fd8d8ff191767d6bab"}, "peaks": [[103.5877, 19.0], [104.591103, 17.0], [125.583801, 22.0], [129.840103, 21.0], [147.277405, 29.0], [147.286499, 31.0], [147.296005, 38.0], [147.305206, 59.0], [147.315002, 110.0], [147.325302, 46.0], [147.333298, 35.0], [147.343307, 38.0], [147.359802, 25.0], [149.376999, 26.0], [152.257996, 22.0], [168.000702, 26.0], [173.404694, 209.0], [271.765106, 31.0], [279.231506, 291.0], [281.247101, 999.0], [297.242004, 163.0], [383.855499, 30.0], [521.118713, 30.0], [561.486816, 694.0], [717.49292, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 818.2849 Da; putative annotation: N/A; putative formula: C50H46N2O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341808", "EXTRACTSCAN": "20269", "SCANS": "20269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir1-9610000000-e7a553adeb3470cb0f54"}, "peaks": [[58.297901, 199.0], [63.308102, 203.0], [63.885601, 175.0], [65.524597, 197.0], [71.012199, 417.0], [73.027802, 581.0], [83.012604, 199.0], [87.0075, 232.0], [89.022797, 289.0], [96.958603, 239.0], [96.968201, 441.0], [97.028099, 303.0], [99.688004, 203.0], [101.023003, 879.0], [113.023102, 350.0], [139.139694, 245.0], [161.044693, 999.0], [167.699707, 241.0], [221.066605, 249.0], [229.209793, 228.0], [272.933594, 246.0], [391.087708, 229.0], [441.158997, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 341.1937 Da; putative annotation: N/A; putative formula: C13H19N13O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341809", "EXTRACTSCAN": "20270", "SCANS": "20270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ai-0347960000-6df133b6de53e1cef21d"}, "peaks": [[102.0578, 103.0], [128.035995, 370.0], [146.043304, 50.0], [153.070908, 23.0], [166.087006, 24.0], [171.152893, 40.0], [185.163406, 46.0], [193.048996, 21.0], [209.129105, 22.0], [211.1436, 183.0], [217.047699, 47.0], [223.147598, 45.0], [225.084702, 34.0], [228.172302, 100.0], [229.155502, 234.0], [240.053101, 23.0], [254.174698, 36.0], [258.162598, 45.0], [271.157013, 40.0], [278.106293, 25.0], [299.196503, 29.0], [301.177704, 281.0], [305.975311, 26.0], [311.169312, 33.0], [314.209106, 160.0], [314.225006, 67.0], [326.216614, 41.0], [352.172791, 28.0], [355.079498, 60.0], [355.152893, 60.0], [355.167908, 85.0], [356.214386, 57.0], [357.265594, 50.0], [358.201385, 540.0], [358.239685, 21.0], [400.190308, 26.0], [400.211609, 128.0], [412.210693, 69.0], [430.220703, 999.0], [430.26651, 47.0], [442.223297, 91.0], [460.242706, 198.0], [484.23999, 162.0], [502.220001, 42.0], [502.242004, 114.0], [502.280396, 34.0], [520.138916, 26.0], [520.164124, 34.0], [520.212891, 60.0], [520.250977, 909.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 28.0314 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_9_T10_NEG:scan:2676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341810", "EXTRACTSCAN": "20271", "SCANS": "20271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-7900000000-f53f7bec53c3ea8d4736"}, "peaks": [[55.017899, 201.0], [55.018299, 257.0], [55.0187, 191.0], [59.012402, 208.0], [59.012901, 351.0], [59.013302, 415.0], [59.013699, 290.0], [71.012299, 324.0], [71.012901, 591.0], [71.013496, 814.0], [71.014, 671.0], [71.014603, 395.0], [72.991997, 195.0], [72.992599, 296.0], [72.993202, 267.0], [73.028702, 228.0], [73.029297, 279.0], [73.0299, 199.0], [75.008202, 258.0], [75.008797, 234.0], [89.023903, 220.0], [89.024696, 216.0], [99.007103, 178.0], [99.008102, 314.0], [99.009003, 385.0], [99.009903, 282.0], [101.022697, 236.0], [101.023697, 408.0], [101.024696, 488.0], [101.025597, 342.0], [101.026604, 179.0], [131.032898, 340.0], [131.034393, 538.0], [131.035797, 557.0], [131.037201, 361.0], [133.028397, 228.0], [133.0298, 258.0], [145.048706, 195.0], [145.0504, 294.0], [145.052094, 282.0], [145.053696, 182.0], [177.014893, 451.0], [177.017105, 777.0], [177.019302, 999.0], [177.021606, 767.0], [177.023804, 446.0], [177.073303, 180.0], [177.0755, 301.0], [177.077698, 333.0], [177.080002, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 313.0091 Da; putative annotation: N/A; putative formula: C13H7N5OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_19NEG:scan:5245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341811", "EXTRACTSCAN": "20272", "SCANS": "20272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fv-6930300000-872faf5db28f33674e26"}, "peaks": [[50.436001, 80.0], [51.583, 74.0], [53.006901, 66.0], [55.122898, 71.0], [56.604, 93.0], [57.572498, 73.0], [65.093102, 71.0], [71.013603, 127.0], [75.008598, 308.0], [85.029602, 468.0], [87.008698, 200.0], [89.442596, 76.0], [95.013603, 245.0], [96.147499, 86.0], [99.008598, 216.0], [102.011803, 76.0], [112.981697, 76.0], [113.024498, 999.0], [125.931396, 79.0], [129.019302, 203.0], [155.008301, 84.0], [168.398407, 78.0], [175.024994, 139.0], [177.041, 653.0], [195.051498, 689.0], [216.292099, 93.0], [232.036499, 96.0], [237.992004, 72.0], [268.012695, 395.0], [270.009094, 351.0], [293.991699, 121.0], [446.041901, 248.0], [480.548798, 88.0], [490.053101, 465.0], [490.208008, 84.0], [490.303314, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 486.2996 Da; putative annotation: N/A; putative formula: C23H46N6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341812", "EXTRACTSCAN": "20273", "SCANS": "20273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vw-9610000000-313072b56270702bc271"}, "peaks": [[57.0336, 368.0], [59.012798, 424.0], [68.994301, 160.0], [69.033501, 138.0], [71.012802, 411.0], [72.991997, 344.0], [73.028503, 380.0], [75.007896, 120.0], [83.012703, 111.0], [83.049301, 117.0], [85.028503, 747.0], [87.007599, 373.0], [87.044098, 200.0], [93.033501, 140.0], [95.012901, 115.0], [95.049103, 143.0], [97.028198, 322.0], [99.007698, 674.0], [99.044197, 563.0], [101.023102, 278.0], [101.059502, 113.0], [109.0289, 123.0], [111.080399, 135.0], [112.984398, 246.0], [113.023499, 624.0], [123.043701, 109.0], [123.080902, 111.0], [125.022903, 112.0], [125.060204, 164.0], [125.095703, 109.0], [131.034698, 110.0], [135.080994, 106.0], [137.023697, 153.0], [137.096207, 114.0], [139.038406, 105.0], [141.018295, 999.0], [142.021698, 123.0], [149.096207, 116.0], [153.018005, 108.0], [159.0289, 145.0], [177.127106, 99.0], [187.095703, 118.0], [193.122406, 104.0], [211.108994, 147.0], [217.312897, 563.0], [303.297607, 156.0], [331.191101, 115.0], [503.303894, 390.0], [505.319702, 165.0], [663.353821, 125.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 506.2166 Da; putative annotation: N/A; putative formula: C27H30N4O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098365_n:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341813", "EXTRACTSCAN": "20274", "SCANS": "20274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1902000000-9974ab567fa6af627582"}, "peaks": [[53.424198, 47.0], [54.032398, 50.0], [59.012299, 116.0], [60.137699, 51.0], [64.919098, 64.0], [71.012398, 64.0], [73.070099, 54.0], [95.395302, 59.0], [112.983902, 88.0], [121.027901, 170.0], [127.003403, 51.0], [137.023804, 80.0], [153.055206, 383.0], [165.056, 76.0], [170.652603, 55.0], [181.013, 78.0], [182.021194, 123.0], [183.028503, 135.0], [197.044998, 999.0], [198.048904, 111.0], [204.6819, 58.0], [231.312805, 77.0], [326.066711, 71.0], [329.139191, 131.0], [330.143585, 156.0], [341.089111, 154.0], [342.091797, 111.0], [349.118805, 62.0], [429.095001, 63.0], [478.244202, 63.0], [500.742889, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE (delta mass: 237.8986 Da; putative annotation: N/A; putative formula: CH3O8PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:1331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341814", "EXTRACTSCAN": "20275", "SCANS": "20275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mi-6960100000-cffe2ac1f9f08f33184c"}, "peaks": [[59.014, 857.0], [71.014198, 883.0], [73.029999, 418.0], [75.616898, 135.0], [85.029999, 327.0], [89.024696, 359.0], [99.010101, 157.0], [99.161201, 149.0], [99.926201, 301.0], [100.934196, 191.0], [101.024803, 996.0], [101.626701, 137.0], [110.780296, 126.0], [113.025299, 429.0], [116.929497, 605.0], [139.955902, 137.0], [140.9655, 265.0], [144.882401, 137.0], [154.946106, 161.0], [156.960907, 249.0], [161.0466, 353.0], [166.945297, 252.0], [172.919907, 247.0], [176.964996, 230.0], [182.939697, 314.0], [183.947403, 146.0], [184.955902, 389.0], [206.938995, 237.0], [210.936401, 154.0], [216.997696, 281.0], [226.2034, 127.0], [228.945999, 511.0], [250.928894, 185.0], [254.925507, 248.0], [260.986694, 947.0], [272.93689, 703.0], [294.917603, 250.0], [304.975891, 231.0], [348.963806, 275.0], [417.255615, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 31.013 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341815", "EXTRACTSCAN": "20276", "SCANS": "20276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-2900000000-b9fbfd01a1e84c899658"}, "peaks": [[57.0331, 20.0], [59.012501, 50.0], [71.012497, 57.0], [72.991699, 19.0], [75.007301, 235.0], [85.028099, 31.0], [87.007401, 365.0], [88.010696, 23.0], [89.023003, 95.0], [99.0075, 54.0], [101.023102, 25.0], [105.017998, 661.0], [106.021599, 53.0], [111.007301, 34.0], [129.018204, 493.0], [130.021606, 59.0], [147.0289, 445.0], [148.032501, 52.0], [159.0289, 64.0], [165.039398, 33.0], [177.039703, 346.0], [178.042892, 66.0], [182.073105, 10.0], [195.0504, 999.0], [196.053894, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 324.0983 Da; putative annotation: Melibiose - 30.0 eV; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_71:scan:979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341816", "EXTRACTSCAN": "20277", "SCANS": "20277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0101104192-7f271016e7d1170a6aad"}, "peaks": [[136.867401, 77.0], [145.617599, 77.0], [161.046799, 589.0], [341.108093, 440.0], [443.239685, 394.0], [457.146912, 77.0], [491.89389, 77.0], [587.078796, 77.0], [665.204407, 581.0], [665.212585, 790.0], [665.220825, 572.0], [768.252625, 440.0], [827.26593, 303.0], [827.270508, 427.0], [827.270508, 999.0], [827.279602, 380.0], [827.316223, 77.0], [828.257996, 217.0], [828.257996, 427.0], [828.280884, 217.0], [829.273499, 372.0], [869.276123, 473.0], [912.302673, 380.0], [915.276001, 77.0], [989.286499, 636.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 142.0241 Da; putative annotation: alpha-ketoadipic acid - 40.0 eV; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:5516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341817", "EXTRACTSCAN": "20278", "SCANS": "20278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9410040000-564b49010d55afc6f5da"}, "peaks": [[58.005402, 14.0], [59.013199, 999.0], [71.013397, 292.0], [72.992699, 27.0], [73.029198, 21.0], [85.029404, 29.0], [87.0084, 68.0], [89.0242, 231.0], [92.065201, 11.0], [97.029404, 11.0], [101.024399, 148.0], [113.024498, 102.0], [119.034897, 26.0], [125.024597, 27.0], [141.016998, 325.0], [153.016998, 87.0], [161.045898, 23.0], [165.016403, 20.0], [179.056396, 59.0], [221.066803, 155.0], [227.568604, 14.0], [243.025604, 12.0], [243.048599, 149.0], [273.058105, 20.0], [274.784088, 13.0], [303.070709, 18.0], [331.183594, 11.0], [341.107697, 18.0], [363.089386, 26.0], [503.161499, 493.0], [525.143494, 407.0], [585.166382, 26.0], [597.263672, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1164.5975 Da; putative annotation: N/A; putative formula: C60H92N8O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1343.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_RG11_01_8397:scan:347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341818", "EXTRACTSCAN": "20279", "SCANS": "20279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3890010001-1aa4459a2700d0fed79a"}, "peaks": [[71.013702, 90.0], [87.0084, 166.0], [89.023201, 208.0], [99.015099, 36.0], [101.024597, 147.0], [112.013603, 40.0], [113.022903, 460.0], [119.031303, 84.0], [125.027, 64.0], [127.036499, 39.0], [143.0327, 129.0], [153.016602, 59.0], [155.0336, 44.0], [157.008499, 48.0], [159.025101, 106.0], [161.044205, 249.0], [179.057495, 154.0], [221.065201, 87.0], [250.985199, 37.0], [275.07251, 196.0], [347.209015, 60.0], [383.257202, 36.0], [522.312378, 151.0], [547.348877, 62.0], [589.367004, 39.0], [592.679626, 86.0], [596.643188, 37.0], [605.853577, 37.0], [643.332214, 76.0], [679.408508, 59.0], [687.307129, 44.0], [841.422302, 49.0], [842.467773, 66.0], [919.419189, 48.0], [933.447327, 38.0], [950.527771, 36.0], [967.440186, 143.0], [1003.504211, 119.0], [1075.567993, 41.0], [1099.482666, 64.0], [1105.533325, 113.0], [1106.570801, 70.0], [1165.572754, 39.0], [1171.072754, 50.0], [1237.602417, 124.0], [1238.573486, 93.0], [1297.604004, 999.0], [1297.719849, 111.0], [1298.609131, 386.0], [1299.592041, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 786.5845 Da; putative annotation: N/A; putative formula: C41H74N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "954.651000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_4:scan:25014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341819", "EXTRACTSCAN": "20280", "SCANS": "20280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0100000009-806280e276b1cb24e1dc"}, "peaks": [[150.053406, 847.0], [193.092407, 858.0], [625.981018, 109.0], [741.279297, 109.0], [752.770996, 109.0], [777.512024, 109.0], [895.567505, 293.0], [908.572571, 434.0], [908.615723, 109.0], [908.620483, 999.0], [908.634827, 662.0], [908.639587, 532.0], [908.653992, 119.0], [908.658813, 738.0], [909.593079, 109.0], [909.626587, 250.0], [909.63623, 771.0], [909.640991, 261.0], [909.650574, 250.0], [909.650574, 630.0], [909.650574, 890.0], [909.655396, 119.0], [909.674622, 738.0], [909.827881, 402.0], [910.618896, 119.0], [910.618896, 586.0], [910.633301, 652.0], [910.657288, 109.0], [910.657288, 565.0], [910.66687, 510.0], [912.034119, 619.0], [954.973572, 749.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 183.0906 Da; putative annotation: N/A; putative formula: C10H9N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:22_b1t2_Nrp:scan:3211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341820", "EXTRACTSCAN": "20281", "SCANS": "20281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-46a445593852fbb72e23"}, "peaks": [[54.426998, 16.0], [59.213001, 16.0], [68.268501, 17.0], [145.065002, 33.0], [154.0867, 33.0], [157.052994, 149.0], [171.068604, 297.0], [172.076202, 999.0], [184.076096, 75.0], [186.056, 86.0], [200.072403, 41.0], [214.930603, 17.0], [311.177002, 22.0], [355.167114, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Naphthoresorcinol (delta mass: 84.0221 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No1_EtOAc_67_1_742_sub:scan:1919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341821", "EXTRACTSCAN": "20282", "SCANS": "20282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0890000000-b9d2d322295484c41cf7"}, "peaks": [[81.849197, 79.0], [97.6511, 52.0], [99.007599, 68.0], [131.058304, 99.0], [133.065399, 89.0], [134.089203, 57.0], [138.938507, 51.0], [141.081497, 100.0], [146.963593, 86.0], [147.055603, 86.0], [148.294495, 85.0], [150.008804, 75.0], [155.8237, 79.0], [157.034805, 91.0], [158.039505, 80.0], [159.047302, 216.0], [159.077103, 123.0], [161.021698, 75.0], [173.074402, 48.0], [174.957596, 174.0], [175.033295, 48.0], [175.083893, 140.0], [181.064606, 85.0], [185.061493, 52.0], [197.070801, 69.0], [199.078995, 117.0], [199.120697, 83.0], [200.064896, 49.0], [201.057495, 155.0], [201.099197, 65.0], [224.056, 52.0], [225.066406, 58.0], [225.1026, 62.0], [241.114197, 54.0], [241.215805, 63.0], [241.445007, 57.0], [242.931305, 72.0], [243.028, 52.0], [243.064301, 999.0], [243.120102, 143.0], [243.139008, 166.0], [243.169495, 88.0], [243.197098, 71.0], [243.236298, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Bromo-4-chloro-1H-indole (delta mass: 439.9829 Da; putative annotation: N/A; putative formula: C13H15O11P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.905000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:6993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341822", "EXTRACTSCAN": "20283", "SCANS": "20283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3290000000-26081732c04e01d55b6d"}, "peaks": [[64.019402, 16.0], [79.957603, 336.0], [80.965401, 29.0], [111.986504, 14.0], [127.991302, 38.0], [135.056595, 12.0], [143.986496, 48.0], [147.973297, 34.0], [155.976593, 65.0], [191.953293, 41.0], [227.930206, 999.0], [668.122009, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 191.9614 Da; putative annotation: N/A; putative formula: C8HO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC150:scan:508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341823", "EXTRACTSCAN": "20284", "SCANS": "20284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pd-9517000000-7aaa105e842dac6fce60"}, "peaks": [[54.592098, 104.0], [59.012402, 207.0], [61.9687, 104.0], [70.921898, 107.0], [71.012398, 207.0], [72.991699, 448.0], [73.028099, 139.0], [74.1493, 105.0], [85.027901, 419.0], [91.905899, 465.0], [92.926598, 258.0], [94.923698, 122.0], [96.959198, 136.0], [100.068604, 117.0], [113.023102, 816.0], [123.0205, 174.0], [128.891006, 176.0], [140.800003, 105.0], [179.108902, 139.0], [193.035995, 213.0], [194.037292, 130.0], [205.017593, 172.0], [209.118103, 151.0], [255.037506, 152.0], [303.431213, 123.0], [319.009796, 181.0], [349.019196, 713.0], [384.137299, 256.0], [384.192413, 113.0], [385.149414, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 366.1164 Da; putative annotation: N/A; putative formula: C14H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_36_HILICneg:scan:12392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341824", "EXTRACTSCAN": "20285", "SCANS": "20285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9301210000-cf6178633fa71b75410d"}, "peaks": [[53.191299, 275.0], [59.014099, 999.0], [71.014, 385.0], [89.024597, 669.0], [99.889603, 301.0], [101.024803, 411.0], [104.480598, 291.0], [179.057907, 336.0], [266.457886, 278.0], [307.818512, 289.0], [335.129486, 288.0], [408.114685, 309.0], [485.154694, 537.0], [503.1633, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 26.0462 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_11_HILICneg:scan:10380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341825", "EXTRACTSCAN": "20286", "SCANS": "20286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05nu-5920000000-89fc0652eba49c677270"}, "peaks": [[58.030102, 237.0], [59.014198, 306.0], [71.014397, 188.0], [73.041702, 104.0], [83.013802, 128.0], [84.608398, 110.0], [87.009003, 999.0], [97.029503, 97.0], [98.061699, 110.0], [100.040802, 277.0], [101.024498, 134.0], [101.440498, 96.0], [108.045898, 113.0], [115.040901, 290.0], [115.088203, 179.0], [116.072403, 125.0], [119.035797, 140.0], [119.050201, 133.0], [126.056999, 154.0], [138.056, 180.0], [154.0522, 95.0], [165.067795, 385.0], [172.109497, 476.0], [180.065994, 578.0], [186.124802, 97.0], [200.507797, 87.0], [235.147095, 189.0], [290.089905, 370.0], [292.167603, 258.0], [294.900299, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 642.3442 Da; putative annotation: N/A; putative formula: C33H54O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341826", "EXTRACTSCAN": "20287", "SCANS": "20287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6923000000-5b2dd07c8750bef9b154"}, "peaks": [[59.012798, 335.0], [67.555901, 198.0], [71.012802, 463.0], [72.992104, 570.0], [75.007896, 529.0], [76.488602, 185.0], [85.028397, 426.0], [91.948898, 207.0], [102.956001, 272.0], [103.084801, 263.0], [106.3228, 193.0], [112.984802, 602.0], [113.023499, 999.0], [123.194099, 191.0], [153.895599, 192.0], [157.013504, 186.0], [163.478302, 239.0], [175.411804, 165.0], [193.035294, 787.0], [206.881897, 243.0], [224.871094, 210.0], [228.9048, 191.0], [255.925095, 209.0], [256.446594, 198.0], [285.005615, 198.0], [303.355804, 164.0], [303.384705, 199.0], [303.500397, 295.0], [322.3396, 185.0], [334.462585, 176.0], [351.057892, 500.0], [697.527588, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 94.0421 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_B10:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341827", "EXTRACTSCAN": "20288", "SCANS": "20288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9430000000-39db2a66106778e7592c"}, "peaks": [[53.6535, 185.0], [57.033901, 196.0], [59.0131, 999.0], [69.275497, 177.0], [71.0131, 251.0], [75.007896, 218.0], [78.969803, 194.0], [80.980499, 211.0], [83.049698, 333.0], [83.128998, 202.0], [85.0289, 255.0], [94.962601, 258.0], [111.044899, 312.0], [120.528198, 207.0], [151.039902, 293.0], [151.113098, 342.0], [158.940201, 401.0], [168.956604, 219.0], [219.1707, 228.0], [227.103699, 240.0], [257.104095, 798.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 304.1317 Da; putative annotation: N/A; putative formula: C10H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341828", "EXTRACTSCAN": "20289", "SCANS": "20289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y1-7910100000-68329d152fbcac47f63d"}, "peaks": [[57.033798, 251.0], [59.012901, 685.0], [71.012703, 309.0], [72.992104, 623.0], [73.028397, 886.0], [75.007896, 648.0], [83.012604, 299.0], [83.049202, 243.0], [85.028503, 469.0], [87.007797, 538.0], [87.044098, 267.0], [95.0494, 268.0], [97.028503, 487.0], [99.007599, 253.0], [99.044296, 316.0], [101.023697, 488.0], [107.049202, 316.0], [109.028503, 448.0], [109.064796, 242.0], [111.007599, 197.0], [111.0439, 284.0], [112.984802, 278.0], [113.023399, 320.0], [113.059998, 250.0], [116.927399, 312.0], [121.065002, 201.0], [123.044296, 394.0], [125.023697, 236.0], [125.060303, 221.0], [127.039398, 201.0], [129.018707, 313.0], [137.059692, 348.0], [139.039093, 223.0], [147.080704, 210.0], [149.060196, 189.0], [151.0392, 322.0], [151.075607, 260.0], [153.054794, 196.0], [155.033997, 201.0], [161.059692, 211.0], [163.076401, 261.0], [165.055405, 226.0], [189.091904, 210.0], [219.194901, 999.0], [233.118195, 193.0], [271.133514, 201.0], [301.144196, 214.0], [303.124207, 221.0], [303.1586, 205.0], [497.201294, 948.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 170.1543 Da; putative annotation: N/A; putative formula: C8H18N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:5370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341829", "EXTRACTSCAN": "20290", "SCANS": "20290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-4490600000-0dda4904aadda709a787"}, "peaks": [[55.511902, 42.0], [59.012699, 212.0], [59.616299, 39.0], [71.012703, 85.0], [88.457497, 49.0], [89.0233, 187.0], [96.959099, 210.0], [101.023201, 121.0], [105.018204, 58.0], [113.023499, 56.0], [119.034302, 70.0], [131.446106, 45.0], [154.2901, 40.0], [160.951599, 64.0], [161.132797, 123.0], [170.451401, 52.0], [179.055298, 64.0], [187.036102, 52.0], [187.112701, 63.0], [189.423401, 46.0], [205.122894, 234.0], [223.133102, 123.0], [228.670303, 47.0], [241.002197, 588.0], [249.112701, 492.0], [250.944901, 47.0], [267.123108, 77.0], [303.504303, 99.0], [369.15509, 79.0], [429.046509, 999.0], [429.142914, 83.0], [429.174713, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 702.2174 Da; putative annotation: N/A; putative formula: C35H34N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:18706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341830", "EXTRACTSCAN": "20291", "SCANS": "20291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-1900000100-ecae6a861fb3655eee31"}, "peaks": [[61.9869, 319.0], [62.4095, 24.0], [72.919601, 25.0], [81.033203, 68.0], [83.012398, 133.0], [102.955498, 29.0], [112.984299, 76.0], [119.945503, 93.0], [123.0438, 323.0], [124.047401, 31.0], [125.023201, 725.0], [125.031799, 55.0], [126.026802, 31.0], [129.974396, 113.0], [134.072296, 28.0], [146.964798, 56.0], [149.023804, 53.0], [151.002594, 34.0], [152.060394, 32.0], [167.033997, 999.0], [168.037598, 58.0], [174.955002, 66.0], [179.033905, 68.0], [191.0345, 87.0], [195.450699, 30.0], [209.044205, 29.0], [223.075302, 38.0], [234.560394, 31.0], [237.090302, 34.0], [241.787094, 31.0], [265.087189, 40.0], [334.858002, 31.0], [404.778412, 38.0], [419.114014, 132.0], [428.269287, 34.0], [498.8125, 34.0], [545.143677, 150.0], [707.19873, 437.0], [708.199219, 160.0], [825.320679, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 738.3749 Da; putative annotation: N/A; putative formula: C42H54N6O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.431000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8379:scan:312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341831", "EXTRACTSCAN": "20292", "SCANS": "20292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1911010060-0939812b795e6090e985"}, "peaks": [[83.019897, 41.0], [85.035103, 61.0], [89.024101, 117.0], [97.027, 74.0], [101.023499, 197.0], [113.023804, 216.0], [119.037003, 130.0], [127.041801, 116.0], [131.034195, 78.0], [142.030396, 36.0], [143.034195, 221.0], [145.050995, 105.0], [149.043701, 62.0], [155.041306, 24.0], [159.032394, 56.0], [161.043396, 282.0], [167.031998, 22.0], [174.951706, 33.0], [177.073593, 31.0], [179.056396, 246.0], [203.0578, 33.0], [221.065796, 67.0], [245.070206, 28.0], [263.078796, 210.0], [298.997894, 36.0], [310.100311, 24.0], [323.096802, 145.0], [352.559204, 33.0], [363.141907, 28.0], [369.207092, 53.0], [376.998413, 28.0], [381.189697, 29.0], [424.069, 37.0], [427.111115, 23.0], [460.244507, 21.0], [475.274902, 28.0], [483.838989, 24.0], [485.281006, 22.0], [498.122406, 26.0], [513.064514, 27.0], [514.891479, 22.0], [517.125977, 31.0], [547.285522, 173.0], [709.343628, 167.0], [823.373413, 36.0], [871.287598, 23.0], [871.396179, 999.0], [872.396729, 224.0], [873.422607, 51.0], [917.383972, 22.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060\"\" (delta mass: 88.0313 Da; putative annotation: N/A; putative formula: C7H4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_76RZM_BESC-866-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run495:scan:1639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341832", "EXTRACTSCAN": "20293", "SCANS": "20293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0940000000-6b0285e6c00eff750089"}, "peaks": [[93.034599, 75.0], [95.050201, 27.0], [121.029602, 18.0], [122.9701, 13.0], [123.045197, 474.0], [125.0606, 11.0], [133.029602, 418.0], [135.045395, 16.0], [138.965103, 25.0], [147.912201, 22.0], [147.921997, 27.0], [147.931396, 21.0], [151.0401, 999.0], [151.046997, 15.0], [163.039993, 34.0], [166.960007, 29.0], [173.498199, 14.0], [182.954605, 27.0], [200.286301, 10.0], [202.078796, 337.0], [202.095901, 66.0], [202.100403, 47.0], [210.949707, 97.0], [211.097595, 13.0], [228.960403, 89.0], [256.9552, 25.0], [257.046112, 19.0], [257.082001, 290.0], [257.102814, 29.0], [257.139404, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 164.0635 Da; putative annotation: N/A; putative formula: C5H14N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S3_W1:scan:1274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341833", "EXTRACTSCAN": "20294", "SCANS": "20294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-1900000000-5086614ecfb9286685b3"}, "peaks": [[61.9879, 279.0], [72.992798, 16.0], [89.023399, 17.0], [91.055397, 61.0], [92.025497, 209.0], [101.036003, 73.0], [103.051804, 276.0], [117.036903, 79.0], [119.049301, 208.0], [130.089996, 83.0], [135.032806, 970.0], [135.043701, 42.0], [147.045807, 712.0], [153.0746, 45.0], [155.085297, 68.0], [165.056198, 999.0], [165.077896, 70.0], [329.0466, 66.0], [329.085999, 33.0], [329.127991, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 189.9055 Da; putative annotation: N/A; putative formula: CH2O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.962000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301372_JF_TREC_SW_SPE_DOM_RSC_LSI_02_PPL_2_Neg:scan:170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341834", "EXTRACTSCAN": "20295", "SCANS": "20295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7921000000-8247978c0e4ec6efe17c"}, "peaks": [[52.721199, 119.0], [59.012699, 276.0], [71.012802, 347.0], [73.028503, 105.0], [73.596397, 107.0], [77.195602, 104.0], [81.834198, 99.0], [85.028397, 196.0], [87.007301, 113.0], [89.023201, 380.0], [97.010696, 477.0], [101.023201, 220.0], [105.363297, 102.0], [112.984703, 999.0], [113.0233, 255.0], [131.0345, 116.0], [161.044601, 233.0], [164.926193, 425.0], [169.953995, 97.0], [174.955399, 159.0], [184.985703, 102.0], [224.880905, 107.0], [224.901794, 182.0], [232.924805, 228.0], [254.906097, 290.0], [307.009308, 146.0], [323.099213, 171.0], [357.261993, 103.0], [368.884491, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 130.1357 Da; putative annotation: N/A; putative formula: C4H14N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-4-454-3-S_IR02__074:scan:2343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341835", "EXTRACTSCAN": "20296", "SCANS": "20296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2f-6930000000-ee815905b3821f75397c"}, "peaks": [[53.3214, 131.0], [54.692299, 160.0], [69.2882, 147.0], [71.012299, 636.0], [81.086998, 140.0], [83.012703, 162.0], [85.027802, 316.0], [101.023003, 908.0], [113.023003, 256.0], [126.420799, 224.0], [161.044495, 535.0], [165.126999, 205.0], [181.217697, 168.0], [291.200989, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 19.9114 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "129.936000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_101:scan:4248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341836", "EXTRACTSCAN": "20297", "SCANS": "20297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9200000000-44f9f22b25b626bf1be0"}, "peaks": [[50.080299, 344.0], [61.987598, 564.0], [73.812798, 394.0], [83.928703, 438.0], [85.937798, 999.0], [98.341599, 332.0], [110.028702, 355.0], [116.590202, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 62.0002 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL58:scan:199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341837", "EXTRACTSCAN": "20298", "SCANS": "20298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0950000000-b064c8be98d05a73914d"}, "peaks": [[59.014301, 24.0], [65.040802, 25.0], [108.022598, 65.0], [109.0298, 245.0], [135.046005, 145.0], [136.0177, 164.0], [137.023697, 220.0], [141.071503, 260.0], [163.041504, 299.0], [167.087601, 566.0], [193.089294, 43.0], [211.0784, 999.0], [216.052994, 46.0], [227.085098, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 808.4612 Da; putative annotation: N/A; putative formula: C43H68O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1311.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341838", "EXTRACTSCAN": "20299", "SCANS": "20299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0970100000-06e149d99fecc119ad9f"}, "peaks": [[95.012703, 200.0], [97.028397, 87.0], [101.0233, 587.0], [113.0233, 999.0], [125.023201, 170.0], [143.033997, 256.0], [153.155106, 87.0], [161.044601, 598.0], [179.055496, 246.0], [207.069504, 121.0], [220.636093, 94.0], [221.066498, 690.0], [225.139694, 204.0], [249.624207, 95.0], [250.936493, 82.0], [323.099792, 208.0], [485.151611, 463.0], [819.68573, 104.0], [899.493286, 173.0], [1205.606689, 489.0], [1223.616577, 692.0], [1265.607178, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3-Chloro-4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 62.0041 Da; putative annotation: N/A; putative formula: H3N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_66:scan:37740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341839", "EXTRACTSCAN": "20300", "SCANS": "20300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-0090000000-e29f071ee4e4e65ff72e"}, "peaks": [[212.029694, 242.0], [212.031998, 544.0], [226.010803, 335.0], [228.026306, 412.0], [228.028702, 717.0], [254.472702, 275.0], [256.02359, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 94.1148 Da; putative annotation: N/A; putative formula: C8H14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_25a_NEG:scan:2740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341840", "EXTRACTSCAN": "20301", "SCANS": "20301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9570000000-4026d46832018f750c53"}, "peaks": [[57.033501, 80.0], [58.004902, 14.0], [59.012798, 532.0], [59.0163, 15.0], [69.033501, 16.0], [71.012901, 413.0], [71.049202, 146.0], [72.991997, 21.0], [73.028503, 331.0], [73.064598, 20.0], [78.917702, 20.0], [78.958099, 14.0], [79.956398, 15.0], [80.915901, 33.0], [81.033501, 24.0], [83.049202, 121.0], [85.028503, 34.0], [85.064796, 22.0], [87.044197, 22.0], [97.028503, 145.0], [99.044197, 73.0], [101.059799, 396.0], [115.039001, 91.0], [127.0392, 42.0], [139.111893, 41.0], [141.127502, 46.0], [145.049698, 381.0], [167.143295, 58.0], [169.100906, 15.0], [177.1642, 24.0], [179.143005, 15.0], [184.001297, 16.0], [184.502701, 16.0], [184.999496, 17.0], [185.096497, 21.0], [192.988907, 18.0], [193.159302, 35.0], [195.138702, 52.0], [195.174103, 46.0], [198.068207, 19.0], [213.091507, 244.0], [213.125702, 30.0], [216.989304, 20.0], [220.845505, 35.0], [221.154404, 40.0], [239.1651, 343.0], [257.053711, 26.0], [257.081207, 28.0], [257.149506, 26.0], [257.175812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 814.4743 Da; putative annotation: N/A; putative formula: C41H71N2O12P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4c-SA3-CC:scan:6786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341841", "EXTRACTSCAN": "20302", "SCANS": "20302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0292-7914300030-40d795a2615050d43998"}, "peaks": [[71.012299, 491.0], [72.991302, 267.0], [85.028099, 256.0], [89.023003, 270.0], [92.104599, 128.0], [92.110298, 428.0], [101.023003, 427.0], [112.442596, 138.0], [113.023003, 678.0], [143.470993, 137.0], [154.994995, 309.0], [161.044006, 318.0], [193.033798, 253.0], [230.392593, 155.0], [284.623413, 151.0], [386.582214, 137.0], [399.238586, 875.0], [417.24939, 999.0], [839.231689, 138.0], [845.357727, 660.0], [965.400818, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 42.0077 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14239:scan:2296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341842", "EXTRACTSCAN": "20303", "SCANS": "20303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-7954000000-d7fba86498deb2c545c4"}, "peaks": [[40.0186, 65.0], [41.995899, 137.0], [54.106602, 93.0], [59.014301, 266.0], [61.988899, 91.0], [75.008797, 204.0], [79.958199, 148.0], [80.114502, 65.0], [80.967003, 70.0], [81.952698, 70.0], [84.009697, 82.0], [87.008797, 76.0], [96.959999, 414.0], [97.157204, 55.0], [99.021202, 62.0], [100.041199, 113.0], [115.002899, 74.0], [123.031502, 58.0], [126.054802, 79.0], [130.981796, 106.0], [136.900299, 67.0], [136.939194, 101.0], [138.970795, 300.0], [139.985901, 91.0], [148.989594, 77.0], [149.060806, 74.0], [149.994705, 72.0], [150.971207, 65.0], [154.946899, 79.0], [159.068695, 93.0], [165.021805, 86.0], [180.980606, 69.0], [198.993393, 542.0], [203.037994, 64.0], [208.956604, 57.0], [212.429306, 67.0], [228.065002, 76.0], [234.082397, 89.0], [237.195602, 70.0], [240.088501, 86.0], [240.104599, 58.0], [267.135498, 91.0], [281.978485, 84.0], [298.122803, 96.0], [298.227386, 130.0], [299.039093, 98.0], [299.079407, 65.0], [299.149811, 194.0], [299.599091, 53.0], [300.040314, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 46.0572 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_56NEG:scan:5350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341843", "EXTRACTSCAN": "20304", "SCANS": "20304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-2950000000-4d967d903740f5a2337e"}, "peaks": [[60.1549, 37.0], [60.8913, 39.0], [71.013802, 70.0], [73.029503, 133.0], [73.728897, 38.0], [75.003098, 67.0], [77.004601, 42.0], [91.130302, 38.0], [95.663803, 38.0], [99.008499, 44.0], [118.993401, 363.0], [135.081696, 149.0], [143.071198, 42.0], [147.081802, 92.0], [161.046097, 494.0], [162.983398, 272.0], [163.113098, 116.0], [172.882797, 44.0], [186.125702, 45.0], [189.092606, 62.0], [195.114502, 42.0], [198.496307, 39.0], [206.973297, 89.0], [207.1035, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 178.0242 Da; putative annotation: N/A; putative formula: C13H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:1824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341844", "EXTRACTSCAN": "20305", "SCANS": "20305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07e3-6902000000-3a942b9c3a20c91043e9"}, "peaks": [[55.1912, 121.0], [59.012501, 735.0], [71.012398, 552.0], [71.048698, 287.0], [72.735802, 112.0], [72.991798, 240.0], [75.007401, 278.0], [85.028198, 716.0], [87.007202, 516.0], [89.022903, 142.0], [92.667397, 145.0], [99.007202, 377.0], [113.022797, 804.0], [117.017601, 195.0], [123.044197, 176.0], [127.039001, 384.0], [127.050301, 261.0], [129.018005, 173.0], [153.002502, 188.0], [165.005402, 143.0], [167.019501, 738.0], [180.040695, 295.0], [193.034897, 999.0], [195.029205, 554.0], [195.049896, 265.0], [195.066299, 283.0], [202.617203, 137.0], [235.2612, 153.0], [245.886398, 179.0], [303.071411, 470.0], [318.177185, 157.0], [325.048492, 854.0], [371.052887, 209.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 420.3275 Da; putative annotation: N/A; putative formula: C25H45N2OP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P76:scan:19865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341845", "EXTRACTSCAN": "20306", "SCANS": "20306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0210190000-a36219502b3a49530486"}, "peaks": [[151.0392, 999.0], [165.218597, 73.0], [241.107803, 639.0], [333.150208, 95.0], [457.320709, 426.0], [501.324097, 588.0], [543.366699, 426.0], [543.370422, 441.0], [543.374084, 477.0], [543.38147, 448.0], [544.374573, 588.0], [544.389526, 73.0], [563.775085, 73.0], [589.360291, 610.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 322.2497 Da; putative annotation: N/A; putative formula: C20H34O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:7743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341846", "EXTRACTSCAN": "20307", "SCANS": "20307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900200000-309763002c54373d5194"}, "peaks": [[50.844299, 28.0], [65.336098, 23.0], [65.413101, 21.0], [74.996696, 26.0], [116.927299, 135.0], [119.418503, 24.0], [121.028603, 39.0], [121.574799, 24.0], [122.036201, 26.0], [123.043701, 168.0], [135.043503, 43.0], [137.310898, 22.0], [138.472, 21.0], [148.415604, 26.0], [149.023102, 147.0], [150.031204, 176.0], [151.038803, 999.0], [151.051193, 40.0], [152.042404, 28.0], [164.047195, 42.0], [165.054596, 42.0], [188.690598, 25.0], [230.039703, 35.0], [255.232407, 116.0], [299.872101, 30.0], [300.369904, 30.0], [301.612488, 28.0], [363.33609, 25.0], [408.883698, 32.0], [429.263214, 41.0], [453.33609, 83.0], [459.274994, 402.0], [491.304199, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 206.1328 Da; putative annotation: N/A; putative formula: C12H19N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341847", "EXTRACTSCAN": "20308", "SCANS": "20308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9870100000-cc98b1b79718ba2b5c41"}, "peaks": [[53.858398, 82.0], [57.367199, 87.0], [59.014198, 999.0], [67.202904, 69.0], [67.630501, 79.0], [71.014198, 489.0], [85.030098, 349.0], [87.009201, 103.0], [89.024597, 420.0], [97.030296, 90.0], [99.009697, 206.0], [101.024803, 495.0], [113.0252, 297.0], [115.040604, 124.0], [119.036201, 143.0], [129.020493, 315.0], [142.966995, 200.0], [149.024994, 115.0], [161.046402, 104.0], [164.048904, 524.0], [179.073807, 105.0], [188.364502, 107.0], [191.057297, 159.0], [207.102997, 103.0], [207.304001, 71.0], [209.067596, 762.0], [211.099197, 306.0], [215.031403, 73.0], [223.062393, 945.0], [235.065002, 85.0], [237.078796, 203.0], [314.934814, 77.0], [360.791412, 176.0], [415.135406, 146.0], [415.200989, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 167.0139 Da; putative annotation: N/A; putative formula: C7H6NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_3wk_2_of_4_MeOHExt__Run54:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341848", "EXTRACTSCAN": "20309", "SCANS": "20309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-4933000000-6b30786ac9972f066c5b"}, "peaks": [[50.803501, 30.0], [59.012501, 94.0], [61.9869, 174.0], [71.012497, 96.0], [71.730499, 36.0], [89.023102, 457.0], [93.202797, 42.0], [94.820999, 50.0], [101.023102, 89.0], [104.053703, 42.0], [108.513802, 39.0], [111.440002, 38.0], [112.985397, 40.0], [113.023201, 70.0], [119.033798, 250.0], [126.059097, 49.0], [143.033798, 45.0], [150.643799, 47.0], [157.511505, 45.0], [161.044403, 66.0], [179.055298, 999.0], [188.359802, 40.0], [239.303207, 40.0], [248.973206, 543.0], [250.193695, 39.0], [297.94101, 39.0], [304.937012, 46.0], [308.258514, 42.0], [345.229706, 414.0], [346.067902, 47.0], [346.234497, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 89.7253 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.834000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_70_EMR_04_68_VG_Hilic_neg-EMR_04_68_VG:scan:1410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341849", "EXTRACTSCAN": "20310", "SCANS": "20310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q3-7206900000-c0b0aab7a528d956b131"}, "peaks": [[59.016102, 15.0], [88.004303, 20.0], [88.988297, 261.0], [89.024399, 855.0], [101.0233, 14.0], [113.0242, 15.0], [116.927299, 19.0], [118.9944, 16.0], [119.035599, 65.0], [131.038193, 14.0], [161.048996, 46.0], [179.054596, 141.0], [213.115204, 10.0], [256.882904, 17.0], [257.102814, 15.0], [270.0159, 12.0], [341.107513, 999.0], [342.112213, 51.0], [378.155609, 19.0], [412.824799, 670.0], [412.85791, 15.0], [430.974487, 351.0], [431.106415, 22.0], [431.142212, 403.0], [431.167206, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 120.0207 Da; putative annotation: Protocatechuic aldehyde - 30.0 eV; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:5543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341850", "EXTRACTSCAN": "20311", "SCANS": "20311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5900000000-45dc605025e39f126b9c"}, "peaks": [[59.013302, 461.0], [60.798901, 163.0], [67.230301, 132.0], [70.045303, 136.0], [71.013298, 224.0], [71.4039, 157.0], [86.001999, 160.0], [88.509003, 172.0], [89.024002, 341.0], [91.9608, 143.0], [92.050201, 208.0], [93.0345, 193.0], [99.462196, 159.0], [101.024498, 239.0], [105.947304, 185.0], [107.945, 161.0], [109.029701, 188.0], [111.982903, 169.0], [113.024498, 182.0], [113.152397, 189.0], [125.024498, 281.0], [137.024307, 999.0], [149.589905, 183.0], [150.120697, 177.0], [156.215805, 161.0], [168.006607, 334.0], [178.705002, 182.0], [179.035294, 344.0], [215.989105, 185.0], [299.0784, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 324.1062 Da; putative annotation: Sucrose; LC-tDDA; CE20; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341851", "EXTRACTSCAN": "20312", "SCANS": "20312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200100000-dd37e06560c8e5583a82"}, "peaks": [[52.996399, 192.0], [53.4203, 244.0], [55.773899, 203.0], [56.661598, 206.0], [59.012798, 560.0], [60.3452, 198.0], [60.6367, 218.0], [71.012802, 563.0], [71.1521, 220.0], [72.992104, 259.0], [85.028603, 373.0], [87.0075, 367.0], [88.117798, 201.0], [89.0233, 999.0], [96.959, 430.0], [113.023697, 371.0], [127.038803, 398.0], [145.080902, 238.0], [163.059799, 240.0], [171.076706, 251.0], [225.659302, 450.0], [441.162598, 256.0], [462.456085, 308.0], [487.161896, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 98.0738 Da; putative annotation: 4-METHYLVALERIC ACID; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:1126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341852", "EXTRACTSCAN": "20313", "SCANS": "20313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6920000000-44dd61d4acbe0eda133e"}, "peaks": [[44.995998, 37.0], [59.011002, 157.0], [71.0121, 79.0], [73.0242, 14.0], [75.007103, 293.0], [85.025497, 69.0], [87.004097, 36.0], [89.020103, 125.0], [96.955902, 24.0], [101.023399, 14.0], [113.020798, 51.0], [114.725998, 14.0], [115.073898, 999.0], [117.016403, 34.0], [129.0186, 14.0], [147.026001, 14.0], [220.147995, 59.0], [221.150101, 111.0], [236.106293, 84.0], [293.178314, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 142.0271 Da; putative annotation: 2-Oxohexanedioic acid; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341853", "EXTRACTSCAN": "20314", "SCANS": "20314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p5-9500000000-20ca1bb855d81b0cc218"}, "peaks": [[59.012402, 579.0], [69.033096, 224.0], [71.012299, 357.0], [85.028099, 999.0], [87.501503, 191.0], [95.012604, 255.0], [95.217003, 193.0], [97.028198, 743.0], [111.007401, 408.0], [113.023201, 486.0], [123.044403, 198.0], [141.018005, 776.0], [147.028503, 376.0], [217.560104, 190.0], [242.037003, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 648.2188 Da; putative annotation: Maltotetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:5423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341854", "EXTRACTSCAN": "20315", "SCANS": "20315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008a-5429040100-78d3bbe63b3acdbd1451"}, "peaks": [[71.012001, 202.0], [71.012604, 475.0], [71.013199, 792.0], [71.013702, 985.0], [71.014297, 719.0], [71.0149, 385.0], [83.013603, 153.0], [85.028603, 154.0], [85.029297, 166.0], [101.021599, 166.0], [101.022598, 399.0], [101.023499, 653.0], [101.024498, 712.0], [101.025497, 468.0], [101.026398, 218.0], [113.0233, 188.0], [113.024399, 273.0], [179.055206, 169.0], [179.057495, 165.0], [221.060593, 268.0], [221.063705, 466.0], [221.066803, 570.0], [221.069901, 412.0], [221.073105, 224.0], [249.062607, 148.0], [323.087311, 343.0], [323.092896, 568.0], [323.098389, 634.0], [323.103912, 430.0], [323.109406, 220.0], [341.102509, 265.0], [341.10849, 388.0], [341.11441, 342.0], [341.120392, 212.0], [383.105408, 432.0], [383.11261, 753.0], [383.11969, 999.0], [383.126801, 790.0], [383.133911, 456.0], [545.137512, 149.0], [545.149475, 444.0], [545.161621, 762.0], [545.173706, 963.0], [545.18573, 719.0], [545.197815, 403.0], [707.190002, 163.0], [707.207825, 291.0], [707.225586, 389.0], [707.24353, 307.0], [707.261414, 176.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 659.5968 Da; putative annotation: N/A; putative formula: C41H77N3O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "828.647000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_79:scan:22845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341855", "EXTRACTSCAN": "20316", "SCANS": "20316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0500000900-8a43d26d57a32980b246"}, "peaks": [[151.038101, 999.0], [769.569275, 446.0], [782.644104, 98.0], [782.648499, 570.0], [783.657776, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 412.2449 Da; putative annotation: N/A; putative formula: C26H38P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:12564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341856", "EXTRACTSCAN": "20317", "SCANS": "20317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8901000000-5882fac03192b80914e7"}, "peaks": [[53.4711, 86.0], [54.039902, 100.0], [54.064098, 95.0], [54.554501, 91.0], [58.302399, 99.0], [59.0131, 372.0], [59.578701, 115.0], [61.612999, 86.0], [64.026001, 109.0], [71.013199, 431.0], [81.940804, 99.0], [84.8311, 99.0], [85.308502, 90.0], [85.379997, 100.0], [89.024101, 999.0], [90.7855, 130.0], [101.0242, 400.0], [112.985703, 309.0], [113.0243, 115.0], [114.502098, 118.0], [119.034897, 138.0], [125.024399, 129.0], [131.035095, 303.0], [149.045502, 461.0], [150.509293, 99.0], [150.520493, 114.0], [161.0457, 160.0], [169.014206, 471.0], [175.106094, 111.0], [191.056, 195.0], [242.486603, 117.0], [277.217712, 119.0], [305.890808, 113.0], [342.669403, 120.0], [369.829407, 122.0], [406.832397, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 143.004 Da; putative annotation: N/A; putative formula: C5H5NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD5-0803-NEG:scan:378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341857", "EXTRACTSCAN": "20318", "SCANS": "20318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-774356b0e5057721d4b2"}, "peaks": [[41.999802, 21.0], [74.026901, 71.0], [103.710999, 16.0], [104.037903, 266.0], [109.042503, 140.0], [114.023003, 11.0], [125.007301, 23.0], [127.053398, 411.0], [128.038895, 89.0], [145.065308, 999.0], [145.101196, 13.0], [145.942001, 17.0], [147.067093, 17.0], [147.404694, 17.0], [288.069, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 286.1209 Da; putative annotation: N/A; putative formula: C10H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341858", "EXTRACTSCAN": "20319", "SCANS": "20319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9731000000-00c660abe59b51c7fc97"}, "peaks": [[57.033699, 367.0], [59.012901, 999.0], [71.012901, 442.0], [72.992401, 993.0], [73.028503, 999.0], [75.007896, 572.0], [83.012802, 406.0], [83.049202, 346.0], [85.028702, 366.0], [87.007896, 471.0], [95.012802, 262.0], [97.028801, 620.0], [99.008102, 439.0], [99.043999, 349.0], [101.023804, 361.0], [107.0494, 308.0], [109.028801, 307.0], [111.007599, 254.0], [111.044098, 248.0], [113.023903, 399.0], [115.0392, 325.0], [121.064903, 283.0], [123.044403, 470.0], [125.023102, 329.0], [125.060898, 240.0], [127.039101, 262.0], [137.060501, 338.0], [139.039505, 437.0], [145.066406, 287.0], [149.059998, 419.0], [153.056, 332.0], [165.055099, 257.0], [185.097198, 257.0], [187.076706, 274.0], [201.0923, 252.0], [202.034103, 244.0], [215.107803, 313.0], [225.699799, 239.0], [229.087204, 283.0], [231.103394, 315.0], [241.122299, 412.0], [243.103699, 328.0], [257.119598, 432.0], [259.097809, 234.0], [259.133606, 282.0], [303.128387, 258.0], [313.108185, 316.0], [315.370087, 259.0], [345.135406, 364.0], [433.114197, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 262.0845 Da; putative annotation: N/A; putative formula: C9H11N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_6:scan:808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341859", "EXTRACTSCAN": "20320", "SCANS": "20320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9620100000-8b315a04233a2412c718"}, "peaks": [[59.012901, 738.0], [61.760799, 277.0], [62.035099, 297.0], [71.013, 510.0], [72.992104, 706.0], [73.028297, 356.0], [78.958, 461.0], [80.964203, 521.0], [82.568298, 301.0], [85.028297, 810.0], [87.007401, 556.0], [89.023598, 476.0], [97.028603, 519.0], [98.172302, 263.0], [101.023201, 580.0], [111.007698, 306.0], [112.039703, 352.0], [113.023499, 367.0], [116.927498, 543.0], [123.0448, 400.0], [125.023499, 394.0], [158.082901, 334.0], [159.080505, 371.0], [160.841705, 569.0], [162.838394, 438.0], [203.106201, 355.0], [206.878494, 306.0], [221.668503, 905.0], [261.076385, 351.0], [365.759308, 297.0], [398.689087, 349.0], [411.128296, 486.0], [455.116486, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 128.0948 Da; putative annotation: N/A; putative formula: C6H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341860", "EXTRACTSCAN": "20321", "SCANS": "20321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-2290000000-7680428a422fd2d18860"}, "peaks": [[59.012798, 66.0], [71.012802, 32.0], [74.023697, 123.0], [75.007698, 29.0], [75.027, 29.0], [78.958099, 57.0], [85.028603, 61.0], [87.007698, 35.0], [88.039497, 52.0], [89.023399, 189.0], [101.0233, 94.0], [105.0186, 28.0], [112.984802, 105.0], [128.034302, 56.0], [129.018997, 29.0], [131.081696, 40.0], [145.097397, 86.0], [146.045197, 36.0], [146.970398, 120.0], [159.113007, 43.0], [177.039703, 30.0], [185.057205, 41.0], [195.050201, 84.0], [201.025101, 54.0], [203.056396, 51.0], [203.072495, 25.0], [203.103195, 999.0], [207.036697, 27.0], [217.119507, 32.0], [221.508896, 29.0], [237.002304, 74.0], [237.061401, 396.0], [239.101303, 71.0], [245.043701, 57.0], [245.114197, 52.0], [251.076401, 43.0], [252.979202, 35.0], [253.079803, 87.0], [275.042206, 77.0], [275.123993, 124.0], [281.05481, 38.0], [281.087494, 48.0], [291.091003, 50.0], [293.056488, 27.0], [297.083008, 187.0], [319.054901, 48.0], [346.841492, 30.0], [365.035004, 28.0], [365.080292, 65.0], [365.158386, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 162.0538 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:3144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341861", "EXTRACTSCAN": "20322", "SCANS": "20322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5941000000-04448f13a243e028e8d8"}, "peaks": [[59.012798, 318.0], [64.638603, 177.0], [66.803902, 176.0], [71.012901, 409.0], [89.023598, 221.0], [101.023598, 357.0], [113.023399, 999.0], [126.115501, 201.0], [151.696899, 173.0], [161.044907, 311.0], [220.616302, 321.0], [220.639297, 385.0], [239.854706, 201.0], [283.266205, 188.0], [367.40509, 193.0], [385.791504, 208.0], [524.697327, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 418.0536 Da; putative annotation: N/A; putative formula: C19H14O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_3:scan:2095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341862", "EXTRACTSCAN": "20323", "SCANS": "20323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-9600010000-c4035611eb1d0dbf1555"}, "peaks": [[57.033501, 218.0], [59.012798, 986.0], [69.033699, 187.0], [71.012802, 583.0], [72.992203, 401.0], [73.028397, 733.0], [75.007797, 328.0], [78.958099, 192.0], [79.956497, 395.0], [80.964104, 821.0], [83.012802, 174.0], [83.0494, 188.0], [85.028503, 449.0], [87.007797, 321.0], [89.023399, 999.0], [93.033401, 152.0], [95.049004, 220.0], [97.028503, 380.0], [99.007599, 347.0], [99.044197, 182.0], [99.924698, 171.0], [101.023598, 329.0], [107.049301, 220.0], [109.028503, 281.0], [111.007797, 362.0], [111.044502, 294.0], [113.023598, 458.0], [115.9207, 187.0], [116.927696, 472.0], [121.064903, 243.0], [123.044296, 359.0], [125.023804, 304.0], [125.060303, 170.0], [137.059799, 258.0], [139.039703, 219.0], [149.045197, 356.0], [149.059906, 240.0], [153.054901, 249.0], [157.049896, 168.0], [165.054306, 192.0], [167.034195, 186.0], [191.070404, 179.0], [193.0504, 148.0], [213.091904, 161.0], [225.654602, 195.0], [253.089096, 149.0], [257.1185, 158.0], [491.158997, 148.0], [523.197388, 212.0], [567.174316, 779.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of {[3-Ethoxy-2-(ethoxycarbonyl)-3-oxo-1-propenyl]amino}acetic acid (delta mass: 59.0053 Da; putative annotation: N/A; putative formula: H2N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095828:LD3-MS-neg:scan:2650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341863", "EXTRACTSCAN": "20324", "SCANS": "20324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0795000000-1a803fe0284fa0606797"}, "peaks": [[101.564598, 22.0], [106.458603, 25.0], [107.247101, 20.0], [107.779297, 32.0], [107.811699, 71.0], [107.8442, 107.0], [107.876701, 100.0], [107.909302, 27.0], [107.941803, 81.0], [107.974403, 61.0], [108.007004, 152.0], [108.039597, 91.0], [108.072197, 25.0], [111.715103, 25.0], [117.370499, 21.0], [123.466698, 20.0], [130.0504, 23.0], [133.261307, 15.0], [133.306107, 14.0], [133.3508, 27.0], [137.175201, 29.0], [144.901993, 36.0], [153.300293, 38.0], [162.450699, 36.0], [168.468506, 25.0], [168.531998, 35.0], [168.595505, 26.0], [168.722794, 36.0], [168.786407, 41.0], [172.445404, 36.0], [183.391602, 30.0], [195.414093, 26.0], [208.658798, 18.0], [229.0513, 25.0], [244.074707, 460.0], [257.603607, 13.0], [259.098206, 999.0], [259.1362, 39.0], [273.409302, 21.0], [277.799988, 22.0], [288.064606, 20.0], [300.468811, 31.0], [302.059906, 25.0], [302.076996, 30.0], [302.112915, 45.0], [303.066803, 93.0], [303.088104, 414.0], [303.124207, 326.0], [303.160614, 26.0], [303.217194, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 178.0471 Da; putative annotation: N/A; putative formula: C10H12O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:8589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341864", "EXTRACTSCAN": "20325", "SCANS": "20325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6957000000-31ade9a46b6effb9754b"}, "peaks": [[56.514999, 113.0], [57.695499, 139.0], [58.6632, 142.0], [58.755699, 130.0], [65.2995, 123.0], [71.013397, 176.0], [73.420403, 135.0], [81.327797, 161.0], [82.827599, 127.0], [83.049896, 453.0], [87.8853, 138.0], [89.024101, 167.0], [91.993401, 135.0], [95.174698, 143.0], [97.415398, 136.0], [99.937202, 193.0], [109.029404, 447.0], [109.355003, 162.0], [112.586998, 166.0], [121.029404, 715.0], [123.008797, 142.0], [137.024399, 217.0], [141.455505, 155.0], [149.244598, 142.0], [168.506607, 151.0], [169.014099, 333.0], [173.546799, 160.0], [177.055801, 445.0], [179.071198, 362.0], [191.894302, 144.0], [200.968201, 143.0], [203.071701, 261.0], [204.102798, 269.0], [205.0867, 999.0], [218.057907, 179.0], [224.357101, 185.0], [287.365814, 147.0], [317.470612, 155.0], [321.321411, 167.0], [327.123413, 405.0], [327.14209, 263.0], [343.118988, 269.0], [347.76889, 158.0], [348.028687, 191.0], [354.136688, 276.0], [355.137787, 304.0], [357.134613, 620.0], [363.017395, 156.0], [394.169708, 157.0], [484.000885, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 146.0584 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098471_n:scan:164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341865", "EXTRACTSCAN": "20326", "SCANS": "20326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-9510000000-4416ec86c9b1a88e82ed"}, "peaks": [[53.652302, 73.0], [57.0331, 136.0], [59.012501, 550.0], [59.958698, 87.0], [60.3619, 87.0], [63.162899, 72.0], [71.012398, 688.0], [72.9916, 272.0], [73.027901, 192.0], [75.007301, 186.0], [78.957497, 921.0], [83.0121, 100.0], [85.028, 548.0], [87.007301, 613.0], [89.023003, 271.0], [91.381203, 77.0], [96.958702, 999.0], [96.9683, 687.0], [99.007401, 127.0], [101.022797, 222.0], [101.177498, 89.0], [109.027901, 160.0], [111.007401, 278.0], [111.043297, 88.0], [113.023102, 776.0], [115.002098, 138.0], [119.0336, 126.0], [123.044296, 102.0], [125.023399, 113.0], [132.018402, 105.0], [141.018204, 100.0], [143.034393, 93.0], [145.664703, 93.0], [152.917007, 111.0], [161.044601, 524.0], [163.060593, 294.0], [167.020203, 174.0], [186.599701, 92.0], [189.055496, 304.0], [203.056198, 165.0], [211.001099, 552.0], [217.050797, 147.0], [232.875702, 202.0], [250.887695, 124.0], [251.054901, 105.0], [254.857895, 167.0], [300.475494, 98.0], [323.03299, 269.0], [323.096985, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 316.1316 Da; putative annotation: N/A; putative formula: C11H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:2361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341866", "EXTRACTSCAN": "20327", "SCANS": "20327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9720010000-f5a1557e2231ceaf8086"}, "peaks": [[57.0336, 334.0], [59.012798, 518.0], [71.012901, 250.0], [72.992302, 419.0], [73.028503, 999.0], [75.007896, 246.0], [78.958, 469.0], [79.956497, 181.0], [80.964203, 405.0], [81.033401, 185.0], [83.0494, 238.0], [85.028603, 369.0], [87.007797, 364.0], [97.028503, 303.0], [99.007797, 343.0], [99.044098, 310.0], [101.023598, 256.0], [109.028503, 213.0], [111.008003, 260.0], [111.044197, 261.0], [113.0233, 217.0], [115.919502, 269.0], [116.927696, 360.0], [121.065102, 341.0], [123.044403, 338.0], [125.023697, 212.0], [135.080505, 211.0], [137.059692, 223.0], [139.039307, 215.0], [151.039093, 205.0], [151.075806, 220.0], [153.055405, 258.0], [163.075897, 202.0], [165.055405, 230.0], [177.054993, 244.0], [179.070602, 192.0], [187.074997, 179.0], [213.092194, 211.0], [215.107407, 197.0], [220.005005, 568.0], [227.106903, 201.0], [241.123795, 193.0], [243.1026, 202.0], [271.134613, 209.0], [313.145203, 221.0], [315.124695, 217.0], [389.162689, 212.0], [433.15271, 212.0], [465.17691, 327.0], [509.165192, 962.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 146.0736 Da; putative annotation: N/A; putative formula: C3H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T2_neg_2:scan:1269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341867", "EXTRACTSCAN": "20328", "SCANS": "20328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-5945000000-368ad8dffd11339573ed"}, "peaks": [[57.0336, 137.0], [59.012901, 131.0], [71.012901, 89.0], [73.028503, 82.0], [79.9562, 71.0], [80.964203, 363.0], [83.049202, 76.0], [85.028702, 112.0], [87.007797, 157.0], [93.0336, 88.0], [96.959297, 96.0], [109.065002, 57.0], [111.043999, 97.0], [113.023201, 63.0], [121.064903, 78.0], [123.044899, 62.0], [123.080399, 57.0], [125.059502, 57.0], [135.080704, 89.0], [137.060394, 111.0], [139.075699, 106.0], [151.075607, 156.0], [163.076599, 64.0], [165.091507, 56.0], [187.112701, 103.0], [189.091797, 72.0], [191.036194, 79.0], [191.055695, 999.0], [191.074707, 55.0], [191.107498, 74.0], [203.107101, 68.0], [205.085999, 66.0], [205.122803, 87.0], [217.086502, 62.0], [219.102707, 73.0], [231.103394, 124.0], [231.139496, 164.0], [235.132904, 63.0], [249.1129, 63.0], [249.148193, 75.0], [257.116791, 59.0], [275.129791, 148.0], [293.102905, 99.0], [293.140015, 182.0], [303.1539, 73.0], [319.118896, 146.0], [319.157288, 77.0], [337.089813, 274.0], [337.129395, 790.0], [337.173401, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 356.2195 Da; putative annotation: N/A; putative formula: C19H32O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_52:scan:44475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341868", "EXTRACTSCAN": "20329", "SCANS": "20329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0000900000-ec5be70a95a728fba02d"}, "peaks": [[373.227997, 280.0], [373.240204, 259.0], [400.276093, 187.0], [400.298401, 25.0], [401.243011, 349.0], [403.22821, 164.0], [403.240997, 123.0], [403.240997, 661.0], [404.451111, 51.0], [417.242096, 72.0], [417.242096, 183.0], [417.268005, 197.0], [419.243591, 208.0], [424.41571, 72.0], [445.213196, 139.0], [445.243286, 97.0], [446.239594, 116.0], [447.230194, 199.0], [447.233612, 321.0], [447.233612, 462.0], [447.236908, 118.0], [447.236908, 370.0], [447.236908, 999.0], [447.240295, 264.0], [447.240295, 446.0], [447.240295, 509.0], [447.247009, 139.0], [447.257111, 312.0], [447.680603, 157.0], [447.774689, 86.0], [447.862091, 53.0], [448.235413, 243.0], [448.258911, 213.0], [448.622314, 23.0], [448.756897, 72.0], [490.240204, 231.0], [491.239807, 234.0], [491.243286, 257.0], [491.246796, 247.0], [491.253815, 264.0], [491.257385, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 790.2523 Da; putative annotation: N/A; putative formula: C45H34N12O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC27:scan:406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341869", "EXTRACTSCAN": "20330", "SCANS": "20330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w93-8911311203-e9fc3e8b32a7b3b08e4e"}, "peaks": [[68.639198, 75.0], [71.012497, 467.0], [73.028099, 394.0], [74.526703, 96.0], [83.012703, 132.0], [89.023201, 419.0], [91.906601, 890.0], [97.028198, 204.0], [101.022903, 817.0], [110.3937, 92.0], [113.0233, 216.0], [119.034103, 149.0], [131.0345, 117.0], [143.033707, 137.0], [145.050003, 98.0], [161.044907, 999.0], [179.057007, 182.0], [205.071701, 176.0], [221.066605, 113.0], [265.095093, 128.0], [307.105713, 93.0], [367.124207, 120.0], [377.064789, 103.0], [377.162109, 109.0], [427.1492, 519.0], [471.175995, 504.0], [547.192322, 150.0], [559.058289, 106.0], [591.217529, 173.0], [633.229004, 583.0], [753.269897, 414.0], [795.283813, 423.0], [915.325623, 164.0], [951.302673, 912.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 106.0787 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:2123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341870", "EXTRACTSCAN": "20331", "SCANS": "20331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6960000000-b1f9c122745649b1df69"}, "peaks": [[57.0345, 257.0], [59.013802, 413.0], [71.013901, 161.0], [72.993202, 445.0], [73.029602, 276.0], [78.959198, 159.0], [79.957497, 206.0], [80.965302, 261.0], [83.0504, 156.0], [85.029701, 267.0], [87.008904, 461.0], [87.045303, 143.0], [97.029602, 193.0], [97.066002, 136.0], [99.045303, 174.0], [101.024597, 152.0], [109.065903, 136.0], [111.045197, 223.0], [112.040497, 161.0], [113.024803, 186.0], [121.0662, 158.0], [123.027702, 143.0], [123.045197, 155.0], [123.081703, 235.0], [125.024597, 112.0], [125.060997, 189.0], [135.081696, 146.0], [137.060898, 218.0], [137.097504, 118.0], [139.040298, 134.0], [139.076599, 108.0], [149.061005, 114.0], [149.097504, 503.0], [151.076599, 151.0], [153.056198, 120.0], [165.092407, 146.0], [167.017899, 144.0], [167.071701, 154.0], [167.108093, 421.0], [193.087296, 366.0], [193.123596, 155.0], [211.0979, 321.0], [211.134201, 124.0], [215.329193, 175.0], [237.077194, 208.0], [255.088593, 332.0], [255.124695, 327.0], [281.067108, 146.0], [299.077911, 887.0], [299.1138, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 66.0445 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:11844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341871", "EXTRACTSCAN": "20332", "SCANS": "20332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-2983000000-7c496d632779e27f4edc"}, "peaks": [[52.8787, 29.0], [56.302502, 25.0], [57.0336, 55.0], [57.193901, 29.0], [59.012901, 38.0], [62.657501, 26.0], [64.5681, 29.0], [70.126602, 29.0], [71.0495, 29.0], [83.049698, 45.0], [91.913101, 41.0], [95.049896, 111.0], [97.065498, 64.0], [109.065804, 74.0], [125.097099, 100.0], [130.983505, 118.0], [135.081207, 48.0], [138.125595, 31.0], [141.442993, 35.0], [146.052399, 34.0], [151.076294, 35.0], [158.978302, 493.0], [171.102402, 400.0], [172.106094, 47.0], [174.308807, 34.0], [178.573898, 34.0], [185.118195, 247.0], [189.128006, 36.0], [196.225906, 37.0], [197.021301, 32.0], [209.118195, 235.0], [219.138794, 83.0], [223.134399, 56.0], [226.966507, 49.0], [235.134201, 84.0], [237.149796, 97.0], [249.149796, 132.0], [250.152603, 37.0], [265.14389, 38.0], [295.133514, 999.0], [317.670898, 34.0], [323.187714, 55.0], [325.201996, 477.0], [326.205292, 79.0], [327.217987, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Raffinose (delta mass: 175.096 Da; putative annotation: N/A; putative formula: C6H13N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "678.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341872", "EXTRACTSCAN": "20333", "SCANS": "20333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0901010000-517f1cbf31e59b533edc"}, "peaks": [[85.028702, 20.0], [87.007896, 12.0], [89.023399, 52.0], [95.012901, 10.0], [97.028603, 12.0], [101.023399, 85.0], [113.023399, 93.0], [119.033798, 38.0], [131.034607, 11.0], [131.081406, 999.0], [131.092697, 20.0], [132.085098, 19.0], [143.033707, 21.0], [157.060593, 15.0], [161.044205, 90.0], [173.545197, 164.0], [174.070297, 22.0], [174.087097, 613.0], [179.054703, 116.0], [221.065002, 95.0], [323.096313, 25.0], [341.107208, 84.0], [383.117889, 300.0], [384.120697, 13.0], [443.138397, 78.0], [503.160309, 264.0], [678.254883, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 110.0737 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ140_neg_1:scan:593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341873", "EXTRACTSCAN": "20334", "SCANS": "20334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-9266000000-92d541bc904332a43470"}, "peaks": [[59.012901, 432.0], [67.101097, 187.0], [68.101898, 209.0], [71.012604, 241.0], [72.991898, 550.0], [73.028397, 331.0], [80.964104, 262.0], [85.028297, 369.0], [87.007599, 272.0], [123.044403, 216.0], [127.074898, 256.0], [153.090897, 368.0], [218.628494, 797.0], [218.654907, 754.0], [259.108795, 263.0], [267.0961, 205.0], [303.065186, 469.0], [303.104004, 999.0], [303.141296, 495.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 176.029 Da; putative annotation: N/A; putative formula: C2H4N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:4280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341874", "EXTRACTSCAN": "20335", "SCANS": "20335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2900000000-d0256d252c268ac7dbe3"}, "peaks": [[71.012802, 249.0], [71.013397, 341.0], [71.014, 279.0], [71.014503, 162.0], [75.008698, 163.0], [79.9571, 175.0], [85.027702, 164.0], [85.028503, 318.0], [85.029198, 472.0], [85.029999, 438.0], [85.030701, 271.0], [95.013702, 207.0], [95.014603, 183.0], [99.008003, 197.0], [99.008904, 243.0], [99.009804, 174.0], [108.043701, 171.0], [108.0448, 269.0], [108.045898, 259.0], [108.046898, 162.0], [113.0215, 267.0], [113.022697, 566.0], [113.023804, 886.0], [113.024902, 890.0], [113.0261, 574.0], [113.027199, 278.0], [124.989899, 275.0], [124.991203, 395.0], [124.9925, 345.0], [124.993797, 207.0], [134.060104, 158.0], [134.0616, 180.0], [150.053207, 317.0], [150.054901, 500.0], [150.056595, 499.0], [150.058395, 323.0], [150.060104, 158.0], [163.023102, 214.0], [163.025101, 392.0], [163.0271, 550.0], [163.029099, 469.0], [163.031097, 279.0], [175.024002, 167.0], [175.026199, 162.0], [178.044296, 168.0], [178.0466, 486.0], [178.048904, 822.0], [178.051102, 999.0], [178.053406, 726.0], [178.055603, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 519.4975 Da; putative annotation: N/A; putative formula: C30H61N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.606000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:736_SPC-WM_n:scan:4151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341875", "EXTRACTSCAN": "20336", "SCANS": "20336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-5923010000-4f62bc4e801237b264a4"}, "peaks": [[77.954803, 136.0], [78.958099, 219.0], [85.028503, 138.0], [85.948097, 124.0], [89.023697, 997.0], [89.888901, 126.0], [96.9683, 126.0], [101.023598, 808.0], [113.023399, 511.0], [115.920097, 173.0], [119.034103, 261.0], [138.690796, 145.0], [152.994995, 999.0], [161.045807, 163.0], [179.055298, 136.0], [198.858597, 140.0], [241.011795, 268.0], [247.231003, 137.0], [255.233994, 185.0], [281.248901, 364.0], [305.0224, 255.0], [305.060211, 282.0], [309.279297, 885.0], [506.704712, 162.0], [536.502319, 250.0], [574.049377, 155.0], [709.611572, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norisoboldine (delta mass: 5.3759 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S058:scan:21551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341876", "EXTRACTSCAN": "20337", "SCANS": "20337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-f9c287b166b53eb26ffa"}, "peaks": [[113.023201, 104.0], [311.101501, 131.0], [311.158813, 44.0], [311.186188, 262.0], [312.125214, 999.0], [312.162689, 88.0], [313.030701, 44.0], [313.117401, 391.0], [313.16449, 175.0], [314.098907, 132.0], [314.148285, 132.0], [316.207794, 197.0], [317.052887, 44.0], [317.109497, 221.0], [317.128815, 197.0], [317.148499, 44.0], [317.174194, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 376.2252 Da; putative annotation: N/A; putative formula: C22H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341877", "EXTRACTSCAN": "20338", "SCANS": "20338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0077-9811000000-b9917676f1823a4d3a30"}, "peaks": [[57.0336, 327.0], [59.012901, 440.0], [68.994499, 220.0], [69.033401, 174.0], [71.012802, 287.0], [71.049202, 116.0], [72.992203, 406.0], [73.028397, 437.0], [75.007599, 230.0], [83.0495, 263.0], [85.028297, 506.0], [87.007896, 376.0], [87.044197, 315.0], [93.033302, 144.0], [95.013, 147.0], [95.049202, 180.0], [97.028603, 243.0], [97.064903, 140.0], [99.007797, 860.0], [99.044296, 233.0], [101.023598, 177.0], [109.0289, 223.0], [111.043999, 135.0], [112.985001, 329.0], [113.023399, 682.0], [115.039398, 143.0], [121.065002, 186.0], [123.044403, 259.0], [123.080803, 218.0], [125.059898, 207.0], [125.096497, 226.0], [135.044601, 157.0], [135.080399, 123.0], [137.024094, 235.0], [141.018402, 999.0], [147.046295, 150.0], [149.060898, 158.0], [151.039307, 188.0], [151.075897, 176.0], [153.054901, 121.0], [163.039093, 165.0], [165.091599, 153.0], [197.119095, 122.0], [209.079605, 221.0], [217.826508, 731.0], [223.132797, 130.0], [303.274902, 158.0], [349.203888, 118.0], [393.229797, 496.0], [395.243408, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate (delta mass: 154.0241 Da; putative annotation: N/A; putative formula: C11H6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "600.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_2:scan:2115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341878", "EXTRACTSCAN": "20339", "SCANS": "20339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1491300000-35ac3139d91120c97a94"}, "peaks": [[50.5527, 22.0], [59.012402, 236.0], [89.9617, 29.0], [147.065201, 890.0], [206.001404, 90.0], [217.190994, 30.0], [236.107193, 85.0], [238.086105, 143.0], [271.938599, 31.0], [280.097809, 999.0], [298.063599, 611.0], [316.075989, 86.0], [364.250702, 30.0], [382.084412, 277.0], [424.09491, 55.0], [446.137604, 737.0], [513.249023, 39.0], [566.594727, 32.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 750.2947 Da; putative annotation: N/A; putative formula: C33H50O19)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:1460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341879", "EXTRACTSCAN": "20340", "SCANS": "20340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9700000000-4e85454f0023cdf260cd"}, "peaks": [[59.009602, 20.0], [59.012402, 237.0], [69.032997, 16.0], [71.012398, 346.0], [73.028099, 21.0], [81.033302, 30.0], [83.012398, 77.0], [85.028099, 69.0], [87.007401, 112.0], [89.023003, 298.0], [91.864601, 14.0], [95.012604, 22.0], [97.028198, 48.0], [99.007599, 32.0], [99.0438, 999.0], [101.023102, 403.0], [113.023102, 381.0], [113.059402, 73.0], [119.033699, 143.0], [123.043602, 16.0], [125.014198, 19.0], [125.023003, 203.0], [127.0392, 15.0], [131.033905, 50.0], [137.0233, 15.0], [141.054596, 69.0], [143.033798, 201.0], [149.022995, 17.0], [161.044296, 159.0], [167.034302, 25.0], [179.055099, 179.0], [203.055496, 96.0], [221.065704, 57.0], [243.087601, 11.0], [245.066299, 26.0], [261.098389, 13.0], [263.0784, 14.0], [303.1091, 33.0], [305.087494, 52.0], [323.097992, 61.0], [341.108704, 29.0], [467.139587, 39.0], [484.481812, 12.0], [485.150391, 22.0], [521.393005, 11.0], [567.196228, 11.0], [576.629272, 11.0], [611.183777, 16.0], [629.193604, 21.0], [711.237305, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 165.9439 Da; putative annotation: N/A; putative formula: H-2N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_C18neg:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341880", "EXTRACTSCAN": "20341", "SCANS": "20341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-6910000000-ba34a1ea69d61aa9d7c4"}, "peaks": [[59.0126, 232.0], [61.008999, 86.0], [71.012497, 200.0], [72.991798, 83.0], [73.028099, 43.0], [75.007401, 227.0], [78.957603, 134.0], [81.033203, 46.0], [83.012604, 58.0], [85.028099, 197.0], [87.007301, 136.0], [89.023003, 259.0], [92.926697, 306.0], [94.923698, 194.0], [96.958702, 214.0], [96.9683, 74.0], [97.028099, 125.0], [99.007301, 44.0], [101.023102, 92.0], [103.002197, 30.0], [113.023201, 99.0], [114.0233, 56.0], [115.0196, 313.0], [117.017899, 30.0], [124.006302, 71.0], [124.989998, 33.0], [125.023102, 44.0], [129.017899, 45.0], [131.033798, 132.0], [135.028702, 520.0], [143.014603, 30.0], [154.011307, 37.0], [159.046204, 29.0], [161.024796, 62.0], [161.044495, 449.0], [162.048004, 38.0], [165.039597, 151.0], [176.900101, 34.0], [179.055298, 999.0], [180.058701, 61.0], [186.045105, 93.0], [187.041, 262.0], [191.055099, 108.0], [193.035294, 29.0], [195.050201, 42.0], [204.055801, 90.0], [205.051804, 302.0], [277.075012, 80.0], [322.082092, 47.0], [323.078796, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-PHOSPHOGLUCONIC ACID (delta mass: 206.2117 Da; putative annotation: N/A; putative formula: C14H26N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:10961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341881", "EXTRACTSCAN": "20342", "SCANS": "20342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5926000000-139d600e9ad475e0f48c"}, "peaks": [[53.4851, 58.0], [53.9412, 75.0], [55.324402, 75.0], [56.202999, 77.0], [59.0131, 128.0], [60.111301, 66.0], [67.279503, 67.0], [71.013298, 299.0], [72.9925, 79.0], [73.0289, 123.0], [74.055, 78.0], [77.498596, 93.0], [78.958603, 243.0], [85.028999, 113.0], [90.729401, 76.0], [93.034103, 98.0], [99.951897, 89.0], [100.017998, 90.0], [101.0242, 449.0], [101.0271, 71.0], [101.433601, 77.0], [102.592903, 77.0], [103.914497, 89.0], [113.024399, 155.0], [116.797699, 85.0], [125.0242, 104.0], [131.034805, 564.0], [151.003799, 140.0], [152.303696, 79.0], [156.371796, 81.0], [157.014297, 95.0], [161.045593, 390.0], [169.014297, 327.0], [171.006104, 115.0], [181.014694, 136.0], [189.2659, 80.0], [207.706604, 98.0], [275.020386, 244.0], [281.988007, 97.0], [296.354004, 94.0], [298.983704, 287.0], [300.998505, 863.0], [303.181, 999.0], [304.184692, 170.0], [363.063599, 97.0], [391.03009, 347.0], [451.041504, 94.0], [481.222412, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 125.9634 Da; putative annotation: N/A; putative formula: CH4O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341882", "EXTRACTSCAN": "20343", "SCANS": "20343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-3911000000-59f13c7491bf6a9aafbc"}, "peaks": [[57.612499, 16.0], [79.955704, 29.0], [80.963997, 461.0], [89.398102, 16.0], [92.659203, 31.0], [110.0233, 115.0], [124.039299, 19.0], [137.047394, 38.0], [152.017105, 18.0], [152.070496, 157.0], [154.087601, 19.0], [190.017197, 82.0], [196.062698, 999.0], [234.044601, 164.0], [240.049698, 75.0], [260.023499, 23.0], [278.035492, 32.0], [322.025085, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 953.714 Da; putative annotation: N/A; putative formula: C63H87N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1261.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:625_SFG-WM_n:scan:5209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341883", "EXTRACTSCAN": "20344", "SCANS": "20344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5490000000-47101ae42afc8eec6262"}, "peaks": [[83.012802, 70.0], [87.007797, 653.0], [89.023499, 70.0], [100.006599, 40.0], [101.023399, 85.0], [105.6325, 49.0], [113.024002, 77.0], [126.055199, 87.0], [138.055603, 71.0], [142.050201, 110.0], [163.141006, 42.0], [170.045502, 59.0], [185.876297, 45.0], [212.443802, 355.0], [290.087891, 999.0], [294.477203, 42.0], [305.033386, 90.0], [385.62381, 49.0], [536.857178, 52.0], [634.009583, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3-Indolylmethylene)barbituric acid (delta mass: 15.0238 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Ar.el._1-D,3_01_16792:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341884", "EXTRACTSCAN": "20345", "SCANS": "20345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2790000000-b79d402dfe6fa26773ae"}, "peaks": [[47.611698, 139.0], [52.8722, 144.0], [76.575203, 107.0], [96.709999, 177.0], [118.844299, 158.0], [131.823303, 112.0], [134.805206, 121.0], [139.120407, 223.0], [144.497406, 177.0], [165.767899, 139.0], [181.064102, 130.0], [181.135193, 200.0], [183.047501, 158.0], [185.553299, 172.0], [197.111893, 200.0], [210.044907, 163.0], [212.055496, 130.0], [214.492706, 125.0], [215.189697, 93.0], [226.064301, 209.0], [227.073196, 125.0], [239.016403, 149.0], [254.056503, 999.0], [257.662994, 112.0], [267.002289, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 60.0217 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ128_neg_1:scan:3062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341885", "EXTRACTSCAN": "20346", "SCANS": "20346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9510010000-c95fc11aa643c75acba6"}, "peaks": [[54.2048, 112.0], [57.0336, 301.0], [59.012798, 618.0], [61.617199, 118.0], [67.730904, 112.0], [69.852699, 115.0], [71.012497, 180.0], [71.049103, 156.0], [72.804802, 100.0], [72.992104, 364.0], [73.028503, 194.0], [79.9562, 178.0], [80.915802, 149.0], [83.049004, 226.0], [85.028503, 228.0], [87.007797, 299.0], [88.343102, 113.0], [89.885498, 133.0], [96.959, 375.0], [97.064697, 149.0], [98.066101, 116.0], [99.0439, 197.0], [109.065002, 127.0], [111.007797, 148.0], [111.044098, 137.0], [116.927696, 352.0], [118.219398, 109.0], [123.080597, 149.0], [125.059898, 212.0], [126.903702, 132.0], [137.059799, 109.0], [149.095993, 153.0], [151.075607, 141.0], [153.091003, 133.0], [160.8414, 105.0], [169.048798, 108.0], [172.227097, 111.0], [177.056305, 133.0], [177.853104, 122.0], [191.107193, 124.0], [193.123596, 122.0], [203.108994, 122.0], [205.121994, 147.0], [225.201401, 249.0], [287.163788, 118.0], [296.974213, 106.0], [341.211212, 123.0], [422.403015, 121.0], [491.273499, 217.0], [535.259705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 42.9534 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_506:scan:6995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341886", "EXTRACTSCAN": "20347", "SCANS": "20347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dj-4900000000-1cf394d2642f8094a5eb"}, "peaks": [[67.0187, 70.0], [68.218803, 75.0], [69.034103, 423.0], [70.038002, 227.0], [81.034401, 110.0], [84.017197, 92.0], [95.013901, 773.0], [95.018501, 57.0], [96.017097, 679.0], [97.0298, 228.0], [97.066101, 107.0], [98.033096, 183.0], [98.069504, 146.0], [98.455399, 60.0], [107.013901, 569.0], [108.017197, 619.0], [123.008797, 670.0], [124.012497, 579.0], [124.016899, 558.0], [125.020798, 999.0], [126.028, 875.0], [127.252899, 60.0], [151.004395, 240.0], [152.007294, 651.0], [153.014801, 380.0], [166.028, 144.0], [167.031006, 583.0], [170.017502, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of URIDINE-5-MONOPHOSPHATE (delta mass: 61.956 Da; putative annotation: N/A; putative formula: H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_16a_NEG:scan:2719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341887", "EXTRACTSCAN": "20348", "SCANS": "20348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9001000000-7f504a0ea70a77e2f789"}, "peaks": [[59.012798, 13.0], [72.992203, 44.0], [78.918098, 11.0], [78.958099, 999.0], [78.969002, 13.0], [79.956398, 19.0], [80.915703, 10.0], [80.964104, 30.0], [96.959, 74.0], [216.990005, 12.0], [219.528793, 30.0], [303.163086, 10.0], [347.2453, 15.0], [385.1297, 36.0], [385.177612, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 202.1363 Da; putative annotation: N/A; putative formula: C7H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_034:scan:2431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341888", "EXTRACTSCAN": "20349", "SCANS": "20349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9821000000-3045614a4c2ed94587be"}, "peaks": [[57.033401, 726.0], [59.012699, 999.0], [71.0131, 218.0], [71.049202, 212.0], [72.9916, 367.0], [73.028099, 416.0], [83.049103, 229.0], [85.028099, 411.0], [87.007202, 443.0], [87.043701, 292.0], [95.048103, 156.0], [96.958504, 269.0], [97.028099, 225.0], [97.065102, 192.0], [99.043404, 222.0], [101.022903, 150.0], [111.043602, 211.0], [113.023499, 220.0], [113.059402, 148.0], [115.038696, 153.0], [121.064598, 205.0], [123.042999, 252.0], [123.0793, 200.0], [125.059998, 285.0], [127.0382, 128.0], [135.079498, 316.0], [137.061096, 144.0], [139.075302, 237.0], [149.058197, 152.0], [149.095703, 177.0], [151.075806, 182.0], [161.095596, 226.0], [165.089493, 136.0], [175.073593, 137.0], [175.110504, 255.0], [177.0896, 135.0], [177.126099, 134.0], [187.109497, 207.0], [189.126205, 214.0], [191.106598, 160.0], [193.083099, 133.0], [201.127899, 273.0], [203.1427, 131.0], [219.138901, 164.0], [227.1436, 201.0], [245.154205, 253.0], [263.165497, 173.0], [307.153107, 250.0], [351.146912, 194.0], [395.149414, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 1136.7054 Da; putative annotation: N/A; putative formula: C84H88N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1299.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341889", "EXTRACTSCAN": "20350", "SCANS": "20350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0691-6910201000-7f948241c2ae1b4ebad4"}, "peaks": [[53.249699, 11.0], [53.2519, 23.0], [55.018101, 11.0], [57.033798, 19.0], [59.0131, 376.0], [59.016102, 21.0], [69.033897, 30.0], [71.013199, 174.0], [72.156197, 19.0], [72.9925, 20.0], [73.0289, 236.0], [74.961998, 10.0], [81.033897, 18.0], [83.050003, 14.0], [85.029099, 182.0], [86.000504, 84.0], [87.0084, 202.0], [87.0448, 68.0], [89.024101, 75.0], [99.008698, 13.0], [99.045097, 24.0], [101.0242, 70.0], [103.040001, 69.0], [109.029099, 15.0], [113.0242, 11.0], [115.040001, 160.0], [119.034897, 31.0], [127.0401, 62.0], [131.034805, 206.0], [141.0923, 18.0], [143.034897, 278.0], [145.050598, 81.0], [163.061203, 225.0], [169.108597, 27.0], [169.123306, 999.0], [169.138306, 23.0], [187.134003, 36.0], [205.071793, 314.0], [247.082703, 71.0], [254.259796, 11.0], [291.1091, 18.0], [309.117615, 14.0], [339.254211, 69.0], [347.600494, 12.0], [479.249603, 609.0], [591.637817, 14.0], [649.379883, 517.0], [766.561584, 14.0], [1113.706787, 15.0], [1120.479004, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 370.1268 Da; putative annotation: N/A; putative formula: C20H23N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341890", "EXTRACTSCAN": "20351", "SCANS": "20351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9r-9500030000-5fec6b65984c0eb4b14b"}, "peaks": [[52.0331, 260.0], [59.014099, 375.0], [69.246902, 261.0], [71.014198, 636.0], [73.029503, 470.0], [85.030197, 338.0], [95.4813, 268.0], [101.025299, 679.0], [113.025002, 315.0], [125.027298, 308.0], [161.045807, 341.0], [531.26532, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 606.1079 Da; putative annotation: N/A; putative formula: C21H24N10O6P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096888_n:scan:137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341891", "EXTRACTSCAN": "20352", "SCANS": "20352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9501100000-c33b67e0dd976a38b05e"}, "peaks": [[57.782799, 124.0], [59.012299, 152.0], [69.001701, 115.0], [71.012199, 134.0], [72.204697, 116.0], [75.144997, 129.0], [81.695999, 145.0], [84.8899, 128.0], [87.007599, 157.0], [89.022903, 500.0], [89.464699, 124.0], [93.7416, 125.0], [96.958801, 999.0], [101.022903, 321.0], [113.0233, 202.0], [117.0177, 244.0], [119.034203, 245.0], [121.790604, 143.0], [122.969803, 149.0], [179.056, 267.0], [189.265701, 142.0], [214.184998, 157.0], [383.120789, 399.0], [408.762512, 163.0], [468.400513, 163.0], [487.934387, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 44.0291 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085506:UDN_BG_A_C_Mayo024_pool_L_199_NEG_21Mar17_Lola-WCSH7906:scan:327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341892", "EXTRACTSCAN": "20353", "SCANS": "20353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-4eca7bccd79f933c1b6c"}, "peaks": [[97.072701, 73.0], [99.082397, 52.0], [143.044205, 43.0], [169.183594, 44.0], [173.215698, 35.0], [185.229904, 97.0], [200.896103, 37.0], [202.117401, 41.0], [215.199295, 38.0], [227.099197, 45.0], [242.308304, 49.0], [243.131897, 46.0], [247.099197, 47.0], [259.243591, 45.0], [269.288391, 53.0], [271.135895, 43.0], [283.5466, 52.0], [285.230713, 57.0], [287.406586, 94.0], [297.343201, 93.0], [301.281708, 63.0], [303.297089, 43.0], [311.299591, 51.0], [312.178497, 49.0], [313.258789, 123.0], [318.968109, 101.0], [329.23819, 162.0], [331.860504, 125.0], [334.477905, 120.0], [335.111115, 469.0], [336.103302, 53.0], [339.247192, 81.0], [341.310303, 43.0], [343.19989, 48.0], [351.032013, 73.0], [355.361694, 116.0], [357.154999, 999.0], [359.197906, 114.0], [367.093597, 50.0], [371.182404, 43.0], [372.230988, 46.0], [373.156799, 244.0], [375.183502, 69.0], [381.176086, 56.0], [383.286804, 46.0], [387.300598, 77.0], [394.772491, 51.0], [398.459808, 75.0], [399.335693, 299.0], [417.288513, 376.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 805.6755 Da; putative annotation: N/A; putative formula: C44H91N3O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "984.732000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:785_SFG-WM_n:scan:6267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341893", "EXTRACTSCAN": "20354", "SCANS": "20354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmr-3902100000-f96a9a99fc17fd37c55f"}, "peaks": [[81.230301, 131.0], [83.082703, 120.0], [84.817902, 115.0], [87.007202, 156.0], [89.023598, 847.0], [100.932404, 310.0], [101.0233, 999.0], [113.023102, 603.0], [115.919701, 378.0], [119.033798, 396.0], [131.033798, 135.0], [143.034897, 216.0], [161.044601, 126.0], [179.055206, 216.0], [204.559402, 130.0], [236.036804, 128.0], [305.020813, 230.0], [305.058502, 285.0], [310.204895, 158.0], [391.919312, 134.0], [404.384796, 152.0], [432.409607, 139.0], [441.896301, 162.0], [538.059326, 129.0], [660.628479, 303.0], [870.882202, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 129.0084 Da; putative annotation: N/A; putative formula: C3H4N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:11299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341894", "EXTRACTSCAN": "20355", "SCANS": "20355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-8d7fcaec0f3e27032ad0"}, "peaks": [[115.048698, 75.0], [115.063103, 113.0], [141.071198, 603.0], [141.081497, 42.0], [154.059998, 261.0], [169.061401, 999.0], [169.077194, 137.0], [182.065903, 331.0], [183.066101, 47.0], [186.058197, 334.0], [198.098007, 148.0], [211.069305, 102.0], [226.085693, 263.0], [254.086395, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 188.0474 Da; putative annotation: N/A; putative formula: C11H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341895", "EXTRACTSCAN": "20356", "SCANS": "20356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9412000000-04b869c05f60cbd1a168"}, "peaks": [[50.783501, 40.0], [54.381199, 39.0], [57.033298, 99.0], [59.012501, 651.0], [68.996902, 44.0], [71.012398, 446.0], [72.9916, 112.0], [73.028198, 48.0], [75.007401, 229.0], [79.955803, 313.0], [80.963699, 999.0], [83.0121, 75.0], [83.530502, 40.0], [85.028, 706.0], [87.007301, 251.0], [89.022697, 217.0], [91.053902, 97.0], [95.012497, 165.0], [96.958702, 252.0], [99.007401, 327.0], [107.048798, 290.0], [113.023003, 486.0], [115.002403, 116.0], [115.3685, 52.0], [116.627197, 46.0], [117.017899, 170.0], [121.064697, 108.0], [123.043999, 51.0], [129.0177, 57.0], [133.064804, 110.0], [135.044205, 235.0], [149.059692, 348.0], [159.042892, 77.0], [163.038696, 48.0], [177.055099, 150.0], [203.093994, 46.0], [204.042206, 90.0], [205.050507, 288.0], [205.0867, 144.0], [267.513885, 44.0], [277.098114, 54.0], [301.108002, 120.0], [381.082001, 222.0], [381.136993, 935.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 354.1323 Da; putative annotation: N/A; putative formula: C18H26O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341896", "EXTRACTSCAN": "20357", "SCANS": "20357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9611000000-1e3d327d64edcf8950d3"}, "peaks": [[59.012299, 348.0], [71.012497, 863.0], [85.028198, 226.0], [89.023102, 999.0], [123.044403, 138.0], [125.023399, 283.0], [148.051895, 414.0], [149.044998, 292.0], [163.075302, 379.0], [191.537094, 160.0], [293.087097, 513.0], [325.321411, 162.0], [365.030914, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Morpholinomethyl)-1H-indole-6-carboxylic acid (delta mass: 234.1002 Da; putative annotation: N/A; putative formula: C12H14N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341897", "EXTRACTSCAN": "20358", "SCANS": "20358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0391000000-8844e50c6da6c3b2da29"}, "peaks": [[128.0504, 79.0], [130.063904, 115.0], [130.0793, 71.0], [134.041504, 72.0], [156.045898, 97.0], [161.054398, 118.0], [174.059006, 103.0], [215.107407, 523.0], [259.100494, 999.0], [260.098694, 75.0], [331.236694, 85.0], [381.064301, 197.0], [475.307587, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 178.099 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341898", "EXTRACTSCAN": "20359", "SCANS": "20359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9511000000-2ebb4489fb9d27f9981b"}, "peaks": [[51.104301, 43.0], [59.012501, 897.0], [59.625401, 44.0], [69.033302, 61.0], [71.012398, 630.0], [72.991699, 999.0], [73.027901, 148.0], [83.012398, 74.0], [85.028198, 129.0], [86.439697, 50.0], [88.038803, 95.0], [89.023003, 706.0], [91.799103, 208.0], [95.013, 67.0], [96.968002, 59.0], [97.028099, 192.0], [99.007401, 94.0], [99.019997, 49.0], [101.022797, 471.0], [109.028397, 120.0], [113.023003, 233.0], [116.759697, 56.0], [119.0336, 178.0], [128.034103, 184.0], [135.044098, 176.0], [137.022903, 67.0], [137.059692, 71.0], [139.0746, 65.0], [147.190704, 61.0], [147.326797, 67.0], [161.023407, 118.0], [161.044495, 70.0], [163.038696, 55.0], [166.035995, 54.0], [179.033997, 82.0], [181.049194, 295.0], [190.025696, 133.0], [207.029099, 180.0], [209.059998, 348.0], [225.055893, 102.0], [242.024994, 54.0], [253.049698, 87.0], [256.037903, 75.0], [300.548187, 61.0], [300.681885, 61.0], [311.055511, 99.0], [334.013, 72.0], [343.082397, 107.0], [387.071411, 79.0], [387.164886, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 148.0883 Da; putative annotation: N/A; putative formula: C4H13N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341899", "EXTRACTSCAN": "20360", "SCANS": "20360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-3930000000-ee9fbc5f91a66d520853"}, "peaks": [[59.012501, 176.0], [65.001701, 17.0], [71.012497, 221.0], [73.027802, 38.0], [81.032997, 22.0], [83.012199, 17.0], [85.027901, 46.0], [89.017502, 15.0], [89.023003, 345.0], [91.798103, 35.0], [97.028099, 28.0], [99.007301, 20.0], [101.023102, 75.0], [102.109398, 14.0], [109.028099, 47.0], [113.023003, 55.0], [116.9272, 413.0], [117.927299, 36.0], [119.033501, 13.0], [123.044098, 15.0], [125.023201, 86.0], [131.033707, 44.0], [133.028397, 41.0], [135.0439, 103.0], [136.986893, 88.0], [143.034195, 28.0], [149.044693, 43.0], [149.095901, 208.0], [151.0392, 31.0], [161.0233, 265.0], [165.054092, 17.0], [165.091003, 999.0], [165.105301, 26.0], [166.094604, 24.0], [179.034103, 73.0], [191.055298, 21.0], [193.049805, 15.0], [200.047806, 23.0], [207.102798, 38.0], [212.047501, 35.0], [227.0354, 26.0], [228.043396, 15.0], [233.064102, 16.0], [283.025085, 27.0], [284.005707, 14.0], [284.032196, 752.0], [285.039093, 210.0], [293.088013, 18.0], [327.124207, 16.0], [489.103394, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 42.89 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.930000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0176_1:scan:5861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341900", "EXTRACTSCAN": "20361", "SCANS": "20361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9i-3900000000-297c050ad01a99ce4773"}, "peaks": [[60.567101, 59.0], [72.991798, 87.0], [75.0075, 536.0], [78.957802, 122.0], [85.999901, 67.0], [87.007301, 345.0], [87.924004, 366.0], [89.927902, 60.0], [94.482498, 59.0], [100.986702, 226.0], [103.9189, 793.0], [104.927002, 78.0], [105.542099, 66.0], [107.426903, 58.0], [111.697304, 63.0], [112.247498, 59.0], [113.020401, 66.0], [118.997299, 248.0], [123.945099, 130.0], [127.848198, 61.0], [129.018005, 171.0], [135.028595, 999.0], [136.032196, 109.0], [147.028793, 128.0], [162.982101, 67.0], [164.925903, 130.0], [165.039398, 559.0], [179.935196, 207.0], [208.043396, 67.0], [208.108597, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 114.0429 Da; putative annotation: N/A; putative formula: C4H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1697_Ld1s_plus_ABX_gut_P79_20200815004915:scan:74", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341901", "EXTRACTSCAN": "20362", "SCANS": "20362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-010a-5920000000-77fc578c65670b341520"}, "peaks": [[59.008598, 209.0], [71.008499, 383.0], [71.099899, 79.0], [74.019699, 425.0], [78.954903, 785.0], [87.053703, 422.0], [88.037598, 151.0], [89.021797, 258.0], [92.926201, 86.0], [96.007797, 63.0], [96.968697, 370.0], [98.023697, 67.0], [99.007401, 58.0], [101.004204, 193.0], [101.023499, 273.0], [102.055099, 103.0], [110.898399, 97.0], [110.984299, 180.0], [112.986801, 73.0], [113.034897, 209.0], [113.070999, 73.0], [115.002701, 157.0], [115.019798, 894.0], [115.0868, 75.0], [118.049698, 112.0], [119.034103, 199.0], [128.034698, 228.0], [129.018494, 77.0], [129.066696, 57.0], [131.015106, 317.0], [131.045197, 65.0], [131.082001, 246.0], [132.029297, 80.0], [141.066406, 158.0], [146.045502, 75.0], [157.030396, 164.0], [159.076599, 86.0], [173.056305, 404.0], [173.103699, 344.0], [174.861404, 59.0], [185.056, 132.0], [187.041306, 619.0], [189.087204, 76.0], [203.066193, 116.0], [203.085205, 59.0], [209.066406, 51.0], [217.082901, 70.0], [247.024796, 228.0], [247.062897, 999.0], [247.092804, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 88.0162 Da; putative annotation: Glyceric acid; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:STD_MIX2_60stepped_1E5_Top5_1:scan:2642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341902", "EXTRACTSCAN": "20363", "SCANS": "20363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9300000000-8446590de06378dd1e12"}, "peaks": [[57.033699, 173.0], [57.033901, 275.0], [57.0341, 285.0], [57.034302, 187.0], [58.005501, 172.0], [59.012901, 187.0], [59.0131, 327.0], [59.013302, 432.0], [59.0135, 338.0], [59.013802, 198.0], [71.012901, 353.0], [71.0131, 681.0], [71.013397, 999.0], [71.013702, 906.0], [71.014, 561.0], [71.014297, 244.0], [72.992302, 220.0], [72.992599, 365.0], [72.992897, 426.0], [72.993202, 303.0], [72.993401, 166.0], [75.008102, 257.0], [75.008499, 348.0], [75.008797, 282.0], [75.009102, 168.0], [85.029099, 223.0], [85.029503, 265.0], [85.0298, 193.0], [87.008698, 177.0], [89.023499, 164.0], [89.023903, 326.0], [89.0243, 486.0], [89.024696, 450.0], [89.025101, 281.0], [111.008003, 185.0], [111.008598, 274.0], [111.009102, 247.0], [111.009697, 152.0], [129.017899, 209.0], [129.0186, 370.0], [129.019302, 494.0], [129.020004, 394.0], [129.020706, 232.0], [141.019302, 187.0], [141.020096, 147.0], [177.038498, 321.0], [177.039703, 531.0], [177.040802, 608.0], [177.041901, 427.0], [177.042999, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 298.1074 Da; putative annotation: N/A; putative formula: C16H10N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096992_n:scan:831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341903", "EXTRACTSCAN": "20364", "SCANS": "20364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-5951000000-4816fb03e5292b499739"}, "peaks": [[51.641201, 31.0], [55.272999, 33.0], [59.012501, 237.0], [71.012299, 314.0], [73.028, 66.0], [85.028, 65.0], [89.023102, 346.0], [95.181396, 41.0], [97.028198, 38.0], [98.1278, 33.0], [99.0075, 62.0], [101.023003, 134.0], [103.038803, 531.0], [113.003899, 79.0], [113.023201, 135.0], [125.0233, 144.0], [128.658203, 37.0], [129.017807, 41.0], [131.033905, 43.0], [138.031494, 121.0], [139.038895, 174.0], [145.960007, 33.0], [161.044998, 241.0], [168.041504, 53.0], [181.050003, 49.0], [185.535294, 39.0], [196.017899, 259.0], [213.685196, 41.0], [233.0672, 126.0], [245.082108, 47.0], [269.017792, 999.0], [289.072601, 94.0], [293.088501, 53.0], [301.094696, 180.0], [345.099213, 147.0], [472.740601, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(2-Thienyl)-1H-imidazole (delta mass: 121.0529 Da; putative annotation: N/A; putative formula: C7H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:5224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341904", "EXTRACTSCAN": "20365", "SCANS": "20365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0790000000-32e041a0e0f1cbcc2703"}, "peaks": [[73.011398, 19.0], [120.045502, 40.0], [147.998703, 11.0], [148.010101, 207.0], [149.017899, 685.0], [152.0177, 51.0], [202.054199, 17.0], [202.108795, 12.0], [236.082993, 140.0], [270.010712, 11.0], [270.070801, 999.0], [270.132599, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 244.0349 Da; putative annotation: N/A; putative formula: C6H13O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341905", "EXTRACTSCAN": "20366", "SCANS": "20366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i3-2900100000-d5415e0e5cde3a21a641"}, "peaks": [[52.381001, 47.0], [71.013603, 134.0], [73.029099, 94.0], [89.0243, 302.0], [97.029198, 153.0], [101.0242, 473.0], [113.024498, 172.0], [119.035004, 137.0], [143.035004, 389.0], [161.045395, 883.0], [179.056, 999.0], [189.0401, 115.0], [291.073212, 149.0], [385.540588, 55.0], [405.081299, 533.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 66.047 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_080:scan:1738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341906", "EXTRACTSCAN": "20367", "SCANS": "20367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9800000000-7905e1f38a201ec70a73"}, "peaks": [[57.033501, 999.0], [57.445999, 193.0], [59.012901, 807.0], [71.049202, 371.0], [71.187798, 218.0], [72.992302, 548.0], [73.0289, 344.0], [76.389999, 201.0], [81.034103, 207.0], [83.049301, 299.0], [87.007301, 560.0], [87.044098, 245.0], [95.0494, 341.0], [97.064796, 396.0], [99.008598, 212.0], [104.913002, 208.0], [109.064903, 685.0], [109.988403, 208.0], [111.043198, 359.0], [121.064903, 233.0], [123.080704, 587.0], [125.059799, 533.0], [125.095497, 805.0], [133.064194, 246.0], [151.074997, 817.0], [167.069305, 258.0], [169.085205, 522.0], [212.583099, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 129.0429 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH1-0803-NEG:scan:831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341907", "EXTRACTSCAN": "20368", "SCANS": "20368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0910000000-27b329a7b1514426ca15"}, "peaks": [[41.998402, 129.0], [82.0299, 34.0], [84.045998, 26.0], [109.039497, 404.0], [127.049797, 490.0], [128.035095, 502.0], [145.060501, 999.0], [194.091095, 186.0], [238.077301, 206.0], [256.100403, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 241.1409 Da; putative annotation: N/A; putative formula: C13H24NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL32:scan:700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341908", "EXTRACTSCAN": "20369", "SCANS": "20369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0910000000-07435ea497aa63a2b17b"}, "peaks": [[59.013401, 28.0], [91.052299, 35.0], [108.0439, 13.0], [112.988098, 20.0], [113.034401, 26.0], [120.045403, 27.0], [122.060402, 230.0], [125.023804, 48.0], [128.0345, 70.0], [130.087997, 74.0], [135.035507, 22.0], [138.0578, 160.0], [150.0298, 23.0], [150.055206, 999.0], [152.070999, 34.0], [164.068893, 24.0], [166.049301, 214.0], [166.061401, 32.0], [168.065994, 983.0], [180.071106, 33.0], [181.134598, 33.0], [196.098999, 17.0], [196.130402, 104.0], [204.073303, 18.0], [222.123901, 28.0], [240.0504, 172.0], [242.086304, 72.0], [243.110199, 77.0], [409.212402, 56.0], [409.31131, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 431.9646 Da; putative annotation: N/A; putative formula: C12H25O-1P9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341909", "EXTRACTSCAN": "20370", "SCANS": "20370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-3900000000-8e8a124b277cf238739e"}, "peaks": [[59.0112, 256.0], [59.016899, 147.0], [71.013603, 603.0], [72.990997, 150.0], [73.029297, 229.0], [75.006104, 181.0], [83.012398, 183.0], [85.029602, 755.0], [87.008598, 268.0], [89.025299, 999.0], [89.031097, 320.0], [96.960999, 227.0], [99.011497, 241.0], [101.0242, 580.0], [101.033401, 160.0], [103.005203, 563.0], [107.050102, 153.0], [108.016701, 165.0], [108.025299, 162.0], [109.028999, 808.0], [111.006302, 449.0], [111.015297, 267.0], [113.025299, 551.0], [119.032997, 279.0], [122.034798, 208.0], [123.011497, 150.0], [123.0485, 257.0], [125.022499, 435.0], [129.017593, 270.0], [135.044006, 429.0], [137.024704, 331.0], [138.031998, 177.0], [141.018997, 244.0], [151.034195, 217.0], [151.041107, 197.0], [152.009506, 167.0], [153.020493, 487.0], [161.025406, 697.0], [161.038895, 187.0], [163.042801, 194.0], [173.048492, 272.0], [179.036301, 210.0], [179.0569, 147.0], [191.024094, 433.0], [191.046799, 188.0], [191.058105, 615.0], [193.036102, 205.0], [215.002594, 162.0], [301.004211, 194.0], [415.041992, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 262.0482 Da; putative annotation: N/A; putative formula: C6H10N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_20b_NEG:scan:307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341910", "EXTRACTSCAN": "20371", "SCANS": "20371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9521100000-1a99f7b85bf16d817c57"}, "peaks": [[57.0336, 120.0], [59.012901, 307.0], [69.033699, 91.0], [71.012901, 388.0], [72.992104, 463.0], [73.028603, 469.0], [75.007896, 76.0], [78.917999, 149.0], [85.028503, 654.0], [87.007797, 183.0], [89.023598, 232.0], [95.012901, 84.0], [95.049202, 88.0], [96.959, 467.0], [97.028503, 92.0], [99.007797, 131.0], [101.023499, 157.0], [107.049301, 84.0], [109.029099, 78.0], [111.044502, 77.0], [113.023201, 999.0], [125.023598, 87.0], [129.018707, 187.0], [131.034302, 325.0], [140.035797, 84.0], [145.393707, 77.0], [157.013794, 123.0], [175.024002, 109.0], [175.075699, 90.0], [201.092697, 81.0], [207.102097, 70.0], [217.087601, 126.0], [217.123001, 153.0], [220.093506, 104.0], [220.118698, 271.0], [261.114807, 98.0], [279.126587, 111.0], [303.157715, 83.0], [305.10611, 145.0], [323.114685, 100.0], [331.084198, 81.0], [349.093201, 79.0], [349.133698, 78.0], [367.107513, 211.0], [393.084015, 94.0], [411.091614, 292.0], [411.145691, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 27.9383 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:1857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341911", "EXTRACTSCAN": "20372", "SCANS": "20372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-97f1c3b8f45c11995f7a"}, "peaks": [[79.955299, 143.0], [79.956001, 357.0], [79.956703, 594.0], [79.957298, 695.0], [79.958, 492.0], [79.958702, 264.0], [118.028603, 172.0], [118.0298, 213.0], [118.030998, 156.0], [134.057297, 217.0], [134.058807, 464.0], [134.060303, 730.0], [134.061798, 752.0], [134.063202, 489.0], [134.064697, 238.0], [136.063202, 146.0], [136.064697, 342.0], [136.066193, 561.0], [136.067703, 702.0], [136.069199, 553.0], [136.070694, 333.0], [146.021301, 261.0], [146.022995, 451.0], [146.024597, 581.0], [146.026306, 451.0], [146.028, 264.0], [147.030502, 186.0], [147.032196, 261.0], [147.033905, 214.0], [152.014893, 196.0], [152.016602, 310.0], [152.018402, 310.0], [152.020203, 198.0], [165.043594, 146.0], [180.007706, 395.0], [180.009995, 722.0], [180.012299, 999.0], [180.014603, 820.0], [180.016907, 481.0], [180.019196, 170.0], [180.028305, 156.0], [180.030594, 246.0], [180.032898, 253.0], [180.035202, 191.0], [180.050003, 395.0], [180.052307, 688.0], [180.054596, 883.0], [180.0569, 697.0], [180.059204, 427.0], [180.061493, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 124.089 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_087:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341912", "EXTRACTSCAN": "20373", "SCANS": "20373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9700000000-7eb1940490c55f365c7f"}, "peaks": [[57.034698, 403.0], [59.013599, 999.0], [60.6782, 218.0], [69.034599, 376.0], [71.013603, 365.0], [73.029297, 546.0], [83.050102, 324.0], [85.028702, 276.0], [93.034401, 257.0], [95.050301, 503.0], [97.065498, 262.0], [99.0448, 291.0], [107.049896, 264.0], [109.066299, 260.0], [111.045097, 697.0], [121.066101, 514.0], [123.046799, 238.0], [123.080704, 311.0], [125.060898, 407.0], [137.059906, 440.0], [139.077103, 457.0], [151.076706, 257.0], [163.076202, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 122.037 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_066:scan:1586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341913", "EXTRACTSCAN": "20374", "SCANS": "20374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-7900000000-7d9613365f421451ffdd"}, "peaks": [[53.9496, 194.0], [57.034, 408.0], [59.012798, 999.0], [69.033798, 217.0], [71.013, 388.0], [71.049004, 275.0], [72.992203, 715.0], [73.028999, 330.0], [75.008499, 283.0], [83.0494, 424.0], [85.028297, 261.0], [87.008102, 475.0], [87.043503, 225.0], [95.049301, 310.0], [97.029198, 338.0], [97.0653, 280.0], [97.737801, 179.0], [99.0438, 242.0], [101.024498, 209.0], [109.065002, 318.0], [111.043503, 542.0], [113.022903, 384.0], [121.064003, 403.0], [123.042099, 341.0], [123.0802, 339.0], [125.0224, 211.0], [125.058502, 321.0], [127.040298, 197.0], [135.042206, 210.0], [135.080307, 393.0], [135.216705, 183.0], [137.059494, 270.0], [137.0961, 386.0], [139.040298, 329.0], [139.074997, 315.0], [147.080795, 453.0], [153.054596, 260.0], [163.077301, 282.0], [165.090897, 904.0], [179.577194, 209.0], [181.2612, 202.0], [183.102798, 221.0], [191.107193, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 896.4109 Da; putative annotation: N/A; putative formula: C49H44N20O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1057.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341914", "EXTRACTSCAN": "20375", "SCANS": "20375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-9600000000-c0dbdeb2060c3d6abeec"}, "peaks": [[55.017601, 258.0], [58.0047, 73.0], [59.0126, 221.0], [68.895599, 130.0], [68.996902, 81.0], [69.033203, 140.0], [71.012497, 821.0], [73.028198, 395.0], [74.986504, 56.0], [79.017502, 243.0], [81.033203, 80.0], [83.012497, 554.0], [85.028198, 423.0], [85.999702, 54.0], [89.023201, 477.0], [95.012604, 254.0], [96.915802, 58.0], [97.028297, 448.0], [99.007599, 999.0], [99.9244, 61.0], [101.023201, 516.0], [109.028397, 99.0], [113.023399, 763.0], [114.031197, 137.0], [115.038902, 183.0], [115.919403, 51.0], [116.927597, 216.0], [117.055397, 55.0], [124.015602, 130.0], [125.0233, 462.0], [127.038902, 67.0], [139.0392, 245.0], [142.026596, 61.0], [143.034393, 138.0], [157.050095, 88.0], [161.044495, 500.0], [165.054901, 69.0], [171.065796, 71.0], [172.491898, 55.0], [175.060501, 359.0], [219.087296, 125.0], [249.098404, 110.0], [250.109207, 65.0], [263.114594, 60.0], [743.333191, 65.0], [761.351013, 76.0], [835.370972, 72.0], [877.385803, 104.0], [933.400208, 58.0], [969.529175, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Phe (delta mass: 14.0157 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A_Neg_MS2_rep3:scan:1169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341915", "EXTRACTSCAN": "20376", "SCANS": "20376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0920000000-77a865cea9b161ed37fd"}, "peaks": [[58.029499, 12.0], [72.008698, 45.0], [82.029297, 25.0], [84.044899, 26.0], [88.039703, 11.0], [91.054802, 32.0], [99.055603, 35.0], [109.0401, 112.0], [112.039803, 20.0], [118.065697, 10.0], [127.050697, 910.0], [140.058502, 14.0], [147.044601, 334.0], [164.071106, 999.0], [165.074493, 14.0], [172.842697, 15.0], [173.870102, 11.0], [174.091705, 44.0], [178.270599, 12.0], [214.086395, 13.0], [217.859497, 18.0], [227.073502, 21.0], [231.112595, 53.0], [275.102203, 557.0], [307.083496, 15.0], [307.115509, 10.0], [307.129608, 17.0], [307.153687, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 25.0475 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_9_HILICneg:scan:10373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341916", "EXTRACTSCAN": "20377", "SCANS": "20377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-7920000000-45b15d552a8043908d88"}, "peaks": [[41.998699, 103.0], [43.019001, 78.0], [55.019299, 88.0], [58.030201, 218.0], [59.014, 324.0], [62.811699, 64.0], [71.014099, 107.0], [83.014297, 127.0], [87.008904, 999.0], [91.279099, 72.0], [92.645401, 74.0], [97.030197, 119.0], [98.062798, 92.0], [100.041, 279.0], [109.029701, 111.0], [112.040001, 152.0], [114.057503, 77.0], [115.040703, 310.0], [115.088097, 145.0], [119.036003, 86.0], [119.050301, 79.0], [126.056801, 184.0], [129.103607, 79.0], [138.057404, 75.0], [142.051102, 192.0], [150.056595, 90.0], [154.051804, 125.0], [165.068207, 85.0], [168.069, 86.0], [172.109695, 308.0], [180.066895, 359.0], [235.145493, 158.0], [246.068207, 86.0], [249.732803, 65.0], [290.088104, 361.0], [292.168396, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 82.0085 Da; putative annotation: N/A; putative formula: C3H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_16LM_BESC-234-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run184:scan:4338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341917", "EXTRACTSCAN": "20378", "SCANS": "20378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3309000000-bca95d4822a94b2638bc"}, "peaks": [[55.875702, 17.0], [59.013401, 62.0], [62.017799, 20.0], [71.013496, 62.0], [72.987801, 22.0], [80.493896, 24.0], [88.7183, 25.0], [89.0242, 169.0], [101.024399, 91.0], [101.412697, 27.0], [113.0243, 26.0], [119.035103, 76.0], [122.759598, 25.0], [130.793106, 22.0], [165.076797, 83.0], [179.056198, 76.0], [187.059296, 27.0], [236.516907, 25.0], [327.129486, 999.0], [349.110413, 199.0], [409.134094, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of sucrose CollisionEnergy:102040 (delta mass: 84.0575 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_2_5ul:scan:3664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341918", "EXTRACTSCAN": "20379", "SCANS": "20379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy3-4911000000-40891ebc38b3ac6bf8a5"}, "peaks": [[50.089001, 82.0], [50.526402, 85.0], [50.707001, 92.0], [59.012901, 313.0], [71.012802, 266.0], [73.028801, 132.0], [82.074097, 93.0], [83.844299, 88.0], [84.476097, 124.0], [87.007797, 339.0], [89.023399, 379.0], [99.534103, 92.0], [100.002998, 363.0], [100.4384, 84.0], [101.0233, 256.0], [101.059799, 999.0], [113.023399, 404.0], [115.0755, 491.0], [116.927498, 555.0], [119.034103, 282.0], [128.069199, 99.0], [131.621796, 93.0], [144.029404, 632.0], [161.0448, 180.0], [179.055099, 134.0], [185.1651, 99.0], [233.9328, 101.0], [242.014099, 113.0], [247.118607, 152.0], [291.962891, 159.0], [323.097504, 188.0], [341.108185, 422.0], [379.160706, 229.0], [388.903107, 104.0], [425.167511, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 548.2735 Da; putative annotation: N/A; putative formula: C28H40N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341919", "EXTRACTSCAN": "20380", "SCANS": "20380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvt-4810190000-1eaeb83f33b2221d15f9"}, "peaks": [[71.012199, 103.0], [71.048897, 19.0], [72.991402, 77.0], [73.028198, 40.0], [80.963402, 74.0], [83.048798, 23.0], [84.949898, 34.0], [85.027802, 323.0], [87.0075, 57.0], [87.0438, 29.0], [95.012703, 54.0], [97.064796, 48.0], [111.007797, 26.0], [111.080498, 42.0], [113.022903, 540.0], [113.059196, 262.0], [115.002296, 25.0], [116.927299, 18.0], [123.080803, 27.0], [129.018295, 55.0], [133.013596, 18.0], [139.074997, 18.0], [150.018295, 24.0], [151.026901, 22.0], [152.034195, 32.0], [155.070694, 66.0], [161.009796, 17.0], [163.0065, 64.0], [163.0392, 24.0], [169.085693, 101.0], [175.023407, 125.0], [188.070404, 20.0], [195.102905, 53.0], [205.072495, 22.0], [209.118896, 20.0], [221.1185, 24.0], [222.077896, 25.0], [238.109802, 24.0], [266.102386, 71.0], [267.1091, 18.0], [482.47049, 19.0], [486.24939, 224.0], [504.259888, 508.0], [506.276611, 29.0], [518.27887, 28.0], [546.263916, 28.0], [547.266174, 999.0], [680.289124, 22.0], [723.297913, 72.0], [723.462524, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 116.0261 Da; putative annotation: N/A; putative formula: C8H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:3573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341920", "EXTRACTSCAN": "20381", "SCANS": "20381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ts-3920200000-b0a0d4e96b4f2ba84b9f"}, "peaks": [[56.940899, 40.0], [58.005299, 52.0], [59.013199, 240.0], [61.3643, 48.0], [64.942902, 38.0], [67.467102, 47.0], [71.013298, 361.0], [72.992599, 82.0], [85.0289, 112.0], [89.0242, 368.0], [101.024498, 137.0], [113.0243, 138.0], [119.035004, 93.0], [123.128899, 45.0], [133.029602, 209.0], [135.045197, 984.0], [137.024399, 53.0], [148.052795, 96.0], [149.060394, 240.0], [161.0242, 999.0], [161.036697, 75.0], [163.338593, 44.0], [163.844803, 45.0], [177.055801, 325.0], [179.035095, 461.0], [216.519104, 46.0], [221.045197, 195.0], [229.717896, 48.0], [251.055405, 105.0], [255.272903, 48.0], [281.066406, 150.0], [295.103088, 646.0], [371.63681, 56.0], [457.128387, 893.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 180.0634 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341921", "EXTRACTSCAN": "20382", "SCANS": "20382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0971000000-d07408a26cf00dccfe14"}, "peaks": [[122.392403, 53.0], [122.904999, 49.0], [127.515198, 51.0], [140.273193, 53.0], [148.7491, 129.0], [161.044006, 76.0], [169.356094, 53.0], [173.533798, 689.0], [173.552994, 438.0], [179.055496, 142.0], [213.724899, 65.0], [215.304504, 63.0], [259.021301, 999.0], [277.031586, 374.0], [341.109009, 246.0], [421.074188, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 371.2669 Da; putative annotation: N/A; putative formula: C20H37NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_B2:scan:1420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341922", "EXTRACTSCAN": "20383", "SCANS": "20383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kim-9331000000-5d699568d8a98bf9a24c"}, "peaks": [[54.206402, 209.0], [55.8162, 218.0], [56.000301, 236.0], [59.013199, 945.0], [62.721199, 276.0], [66.500702, 259.0], [71.013496, 465.0], [74.291901, 285.0], [87.486504, 246.0], [89.0242, 999.0], [97.176498, 237.0], [101.0243, 648.0], [115.726196, 282.0], [131.035095, 333.0], [152.539505, 305.0], [218.157196, 284.0], [225.222702, 616.0], [268.873413, 267.0], [296.26001, 761.0], [340.249695, 765.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380970-01!3-hydroxy-2-[[3-(3-hydroxy-6-methylheptanoyl)oxy-8-methylnonanoyl]amino]propanoic acid (delta mass: 203.9618 Da; putative annotation: N/A; putative formula: C2HN6O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:3023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341923", "EXTRACTSCAN": "20384", "SCANS": "20384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390300000-cd4001ad26df9c48e378"}, "peaks": [[59.012402, 58.0], [60.9916, 13.0], [69.491798, 13.0], [74.023399, 48.0], [89.8181, 12.0], [91.347198, 11.0], [101.155197, 12.0], [104.034302, 78.0], [112.9842, 130.0], [120.473198, 13.0], [159.1017, 235.0], [160.596405, 13.0], [182.154205, 39.0], [194.1539, 104.0], [206.003006, 15.0], [208.133698, 30.0], [226.144394, 454.0], [228.123703, 37.0], [242.139801, 37.0], [256.155396, 999.0], [274.166107, 38.0], [287.110291, 13.0], [322.579407, 15.0], [416.265411, 563.0], [463.704102, 14.0], [484.252411, 89.0], [591.325073, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 102.0679 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_36b_NEG:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341924", "EXTRACTSCAN": "20385", "SCANS": "20385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-9330000000-59931ede3b2ccdc184e0"}, "peaks": [[57.0336, 358.0], [59.012798, 452.0], [71.012703, 376.0], [72.991997, 299.0], [76.437698, 169.0], [78.9179, 415.0], [80.963997, 399.0], [85.028397, 429.0], [87.007599, 836.0], [96.9589, 999.0], [98.832703, 228.0], [110.024101, 212.0], [112.039398, 283.0], [113.023399, 475.0], [126.904099, 489.0], [148.075607, 267.0], [175.025101, 228.0], [225.1073, 283.0], [233.094101, 264.0], [251.102997, 357.0], [295.050598, 346.0], [295.093109, 765.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 186.0506 Da; putative annotation: N/A; putative formula: C12H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:4048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341925", "EXTRACTSCAN": "20386", "SCANS": "20386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-3900000000-0312f5e2663467c16101"}, "peaks": [[57.455002, 42.0], [59.012402, 325.0], [59.459301, 60.0], [69.652901, 50.0], [73.027802, 77.0], [80.285797, 46.0], [85.028, 66.0], [89.023201, 56.0], [89.941803, 52.0], [97.676903, 59.0], [101.023003, 116.0], [117.0541, 173.0], [131.033798, 135.0], [145.050095, 61.0], [149.044403, 766.0], [163.060196, 999.0], [163.0728, 95.0], [218.916107, 59.0], [262.770386, 61.0], [335.096893, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 116.0624 Da; putative annotation: N/A; putative formula: C9H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341926", "EXTRACTSCAN": "20387", "SCANS": "20387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9500000000-8e758d41415086cca202"}, "peaks": [[55.017502, 45.0], [59.012402, 360.0], [59.879799, 57.0], [71.012497, 212.0], [72.991798, 59.0], [75.007401, 167.0], [80.093697, 61.0], [85.028099, 479.0], [87.007401, 204.0], [89.023102, 145.0], [90.984703, 95.0], [95.012299, 69.0], [95.274902, 54.0], [99.0075, 198.0], [103.001999, 67.0], [113.022697, 223.0], [115.002602, 55.0], [133.064499, 999.0], [272.959015, 72.0], [284.571503, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 89.9848 Da; putative annotation: N/A; putative formula: C4H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_24_NEG:scan:1945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341927", "EXTRACTSCAN": "20388", "SCANS": "20388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-3590000000-7243356fa1e6fe3dfd36"}, "peaks": [[52.865101, 26.0], [59.901402, 21.0], [68.179802, 20.0], [71.815697, 24.0], [72.629097, 23.0], [74.960899, 185.0], [87.285599, 23.0], [88.976601, 241.0], [96.992104, 193.0], [104.274101, 22.0], [124.662598, 22.0], [133.064606, 107.0], [159.080704, 337.0], [161.096893, 24.0], [172.0522, 162.0], [187.075699, 306.0], [191.107101, 24.0], [191.419693, 22.0], [204.080307, 46.0], [216.042694, 131.0], [216.063202, 25.0], [217.041, 51.0], [219.101898, 114.0], [224.769608, 39.0], [224.790894, 47.0], [226.842697, 27.0], [231.039703, 44.0], [231.065903, 999.0], [263.092896, 42.0], [289.025513, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 342.4911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000799:scan:2041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341928", "EXTRACTSCAN": "20389", "SCANS": "20389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-8589021000-77b52dfa0de740c25117"}, "peaks": [[58.1437, 14.0], [59.012402, 590.0], [61.9869, 18.0], [66.062401, 37.0], [66.064201, 143.0], [70.9869, 12.0], [78.957603, 20.0], [89.022903, 137.0], [94.923798, 181.0], [101.023003, 27.0], [115.038696, 29.0], [116.971001, 98.0], [118.9683, 53.0], [119.033501, 57.0], [143.034103, 15.0], [152.994293, 73.0], [158.194901, 12.0], [161.044907, 28.0], [161.498505, 13.0], [171.101807, 51.0], [176.927307, 25.0], [179.055603, 187.0], [198.976593, 14.0], [215.8125, 14.0], [233.304596, 12.0], [241.217102, 20.0], [253.215393, 19.0], [255.232697, 86.0], [258.930389, 29.0], [279.232208, 50.0], [281.248108, 255.0], [282.252686, 41.0], [283.265289, 538.0], [284.267212, 20.0], [303.232086, 58.0], [310.923187, 13.0], [320.542694, 13.0], [341.108398, 999.0], [341.203888, 17.0], [341.221588, 87.0], [401.244507, 21.0], [405.2229, 17.0], [419.256592, 27.0], [481.006287, 14.0], [500.570496, 13.0], [593.119629, 336.0], [594.12793, 19.0], [623.571411, 15.0], [631.481384, 197.0], [633.487915, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 129.0595 Da; putative annotation: N/A; putative formula: C9H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341929", "EXTRACTSCAN": "20390", "SCANS": "20390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-4971000000-a4bc8e69bc896ebf0198"}, "peaks": [[61.799, 148.0], [67.476097, 122.0], [71.013802, 350.0], [73.599197, 123.0], [84.342499, 133.0], [85.029503, 198.0], [87.008797, 491.0], [88.092903, 134.0], [101.024597, 157.0], [102.549301, 140.0], [113.0243, 675.0], [125.024101, 174.0], [132.030396, 386.0], [140.173004, 166.0], [146.063004, 781.0], [154.0121, 153.0], [154.062195, 185.0], [169.241592, 145.0], [170.046295, 266.0], [188.073395, 449.0], [211.604004, 183.0], [211.614807, 583.0], [218.084, 723.0], [228.094696, 163.0], [248.094604, 999.0], [249.815094, 145.0], [259.976288, 337.0], [308.117004, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 466.1476 Da; putative annotation: N/A; putative formula: C22H26O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC29:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341930", "EXTRACTSCAN": "20391", "SCANS": "20391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-6901105000-3b785f7cf1e7bfb2fe98"}, "peaks": [[51.1759, 19.0], [53.0672, 20.0], [54.4142, 20.0], [57.1147, 20.0], [59.012199, 34.0], [59.492699, 24.0], [69.689796, 28.0], [70.106796, 24.0], [71.012199, 160.0], [73.028, 220.0], [74.690498, 22.0], [78.917198, 108.0], [81.7117, 22.0], [83.012299, 170.0], [83.2939, 26.0], [85.749397, 24.0], [89.022797, 24.0], [91.903503, 117.0], [91.909698, 65.0], [94.3899, 24.0], [97.028099, 102.0], [101.023003, 411.0], [113.022903, 136.0], [115.038399, 34.0], [123.646202, 23.0], [127.039001, 46.0], [143.033997, 160.0], [145.049896, 190.0], [156.919693, 26.0], [161.044495, 638.0], [173.489197, 27.0], [179.055801, 39.0], [189.0755, 43.0], [221.067001, 46.0], [281.957001, 28.0], [285.793793, 23.0], [309.11969, 237.0], [314.678589, 29.0], [429.161987, 34.0], [471.173187, 260.0], [513.184387, 36.0], [627.193481, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 32.0265 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-30_NEG:scan:1339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341931", "EXTRACTSCAN": "20392", "SCANS": "20392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0190000000-8bf38ef3a27f4636f1d7"}, "peaks": [[95.975601, 10.0], [152.107895, 82.0], [165.074203, 13.0], [170.118301, 64.0], [196.098999, 38.0], [213.124695, 999.0], [227.020905, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 117.0158 Da; putative annotation: N/A; putative formula: C4H8NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_24RM_BESC-307-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run738:scan:1035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341932", "EXTRACTSCAN": "20393", "SCANS": "20393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1290000000-04ab8c234d0547a6cf55"}, "peaks": [[59.013802, 82.0], [71.013901, 57.0], [81.7705, 20.0], [83.112503, 19.0], [85.029503, 27.0], [89.024399, 134.0], [89.253098, 20.0], [101.024597, 76.0], [101.248596, 24.0], [113.024597, 40.0], [117.938301, 24.0], [119.035004, 77.0], [121.039299, 24.0], [141.056, 24.0], [147.888794, 21.0], [147.896805, 35.0], [147.906998, 38.0], [147.917007, 36.0], [147.925095, 68.0], [147.934494, 32.0], [147.944397, 23.0], [161.045898, 51.0], [166.236298, 22.0], [173.498505, 49.0], [179.056305, 47.0], [202.078796, 999.0], [202.089096, 13.0], [202.095901, 237.0], [202.100601, 150.0], [202.114304, 66.0], [202.989899, 25.0], [275.1138, 866.0], [299.409912, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 455.362 Da; putative annotation: N/A; putative formula: C27H53NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "648.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ142_neg_1:scan:4558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341933", "EXTRACTSCAN": "20394", "SCANS": "20394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9541306000-eed4a40cc3b64dff8c5f"}, "peaks": [[59.012901, 176.0], [60.6623, 84.0], [63.410099, 78.0], [71.013, 335.0], [72.992401, 145.0], [75.008003, 86.0], [80.915703, 84.0], [85.028603, 309.0], [87.007698, 97.0], [92.631203, 109.0], [103.376297, 80.0], [113.023697, 365.0], [126.904602, 134.0], [185.118896, 85.0], [191.566193, 109.0], [195.553207, 77.0], [216.872803, 100.0], [220.464096, 439.0], [243.196304, 113.0], [263.334991, 88.0], [303.167511, 96.0], [398.720612, 91.0], [454.356506, 272.0], [472.366394, 332.0], [630.380981, 100.0], [648.39801, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1002.5045 Da; putative annotation: N/A; putative formula: C63H66N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1181.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341934", "EXTRACTSCAN": "20395", "SCANS": "20395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3900000003-ce002bb69e94e33865e5"}, "peaks": [[83.013, 50.0], [85.028503, 248.0], [87.0075, 62.0], [89.0233, 501.0], [95.013, 136.0], [97.028297, 73.0], [101.023399, 536.0], [112.014999, 59.0], [113.023399, 785.0], [113.468498, 42.0], [118.728897, 45.0], [119.034203, 148.0], [125.023598, 121.0], [125.948196, 48.0], [131.033798, 102.0], [143.034103, 191.0], [149.044601, 54.0], [161.044907, 469.0], [179.056, 60.0], [191.5354, 50.0], [225.201096, 80.0], [236.906799, 44.0], [243.338699, 47.0], [595.374512, 57.0], [613.375793, 102.0], [689.332397, 53.0], [793.431274, 53.0], [811.449707, 218.0], [823.449219, 94.0], [931.312805, 55.0], [973.50238, 999.0], [1075.532227, 60.0], [1135.547729, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 629.55 Da; putative annotation: N/A; putative formula: C39H71N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.572000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_1_NEG_C18:scan:11588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341935", "EXTRACTSCAN": "20396", "SCANS": "20396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053u-2194000000-3a5b8965a965b1dca58a"}, "peaks": [[53.1558, 22.0], [53.526299, 26.0], [55.059399, 22.0], [59.0135, 39.0], [61.679001, 20.0], [78.958702, 572.0], [96.969398, 163.0], [110.364197, 22.0], [121.043404, 25.0], [152.995605, 427.0], [153.999298, 40.0], [160.610596, 28.0], [178.288193, 31.0], [223.001404, 184.0], [224.004898, 34.0], [241.0121, 841.0], [241.040695, 33.0], [242.016098, 144.0], [243.015701, 31.0], [259.022888, 86.0], [275.931305, 24.0], [282.248505, 32.0], [283.229187, 48.0], [283.264709, 999.0], [283.291595, 19.0], [284.268188, 664.0], [285.272888, 30.0], [287.240906, 27.0], [297.038696, 71.0], [303.233002, 51.0], [304.236511, 46.0], [305.249115, 760.0], [306.252289, 539.0], [315.049713, 42.0], [349.400085, 24.0], [419.258301, 109.0], [420.261108, 96.0], [539.687012, 26.0], [581.311279, 57.0], [582.311279, 70.0], [833.31073, 26.0], [888.572876, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenylosuccinic acid (delta mass: 348.0706 Da; putative annotation: N/A; putative formula: C14H12N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD4-0803-NEG:scan:3748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341936", "EXTRACTSCAN": "20397", "SCANS": "20397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900010-e8a3114ad8011ec66c33"}, "peaks": [[364.109314, 29.0], [418.099213, 24.0], [462.076508, 999.0], [810.121216, 17.0], [810.138672, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1146.4417 Da; putative annotation: N/A; putative formula: C43H82N6O21S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1325.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341937", "EXTRACTSCAN": "20398", "SCANS": "20398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-9710000000-c3ba542ff70b9a9185b9"}, "peaks": [[58.366402, 210.0], [59.012299, 278.0], [71.012299, 574.0], [73.027802, 731.0], [74.653702, 243.0], [84.251701, 219.0], [84.594597, 206.0], [89.022903, 728.0], [95.707497, 265.0], [96.958801, 727.0], [96.968102, 585.0], [97.028198, 266.0], [101.023102, 999.0], [109.447502, 287.0], [113.023201, 491.0], [119.0336, 448.0], [119.809402, 278.0], [139.977005, 245.0], [161.044998, 732.0], [172.795395, 244.0], [179.031296, 259.0], [179.055099, 601.0], [213.826202, 252.0], [221.066895, 878.0], [379.861511, 279.0], [1035.619995, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 285.1696 Da; putative annotation: N/A; putative formula: C14H27N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH4_1:scan:2917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341938", "EXTRACTSCAN": "20399", "SCANS": "20399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0952700000-f020e969b979e6612ded"}, "peaks": [[71.2341, 38.0], [83.211899, 17.0], [110.023399, 83.0], [115.838898, 18.0], [129.101898, 264.0], [144.077301, 64.0], [147.043793, 41.0], [164.070801, 625.0], [165.074097, 23.0], [177.102402, 102.0], [183.112396, 46.0], [200.140198, 53.0], [201.126694, 18.0], [203.083405, 33.0], [206.240906, 17.0], [214.156403, 31.0], [221.092102, 63.0], [239.149994, 161.0], [240.1353, 27.0], [248.141006, 67.0], [257.163086, 308.0], [258.163391, 17.0], [276.089691, 20.0], [361.2258, 348.0], [362.231293, 30.0], [405.216003, 999.0], [406.216187, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 27.1592 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_icMERS_36HRS_E_LIPID_011_NEG_24Jun16_Legolas_HSS-T3_A925:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341939", "EXTRACTSCAN": "20400", "SCANS": "20400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0900000000-69c8edf41f4ed5886fa4"}, "peaks": [[83.127701, 181.0], [105.115402, 343.0], [157.136902, 181.0], [162.110306, 190.0], [171.093002, 321.0], [172.087601, 538.0], [173.117706, 535.0], [174.079697, 153.0], [187.940506, 999.0], [197.023499, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 341.9411 Da; putative annotation: N/A; putative formula: C15H6N2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000787:scan:2213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341940", "EXTRACTSCAN": "20401", "SCANS": "20401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9777012000-ac65fc3ab382e2983256"}, "peaks": [[57.325199, 19.0], [59.012402, 584.0], [61.9869, 31.0], [67.762703, 17.0], [68.591103, 18.0], [78.957603, 29.0], [89.022797, 157.0], [92.365898, 17.0], [92.926697, 22.0], [94.923599, 614.0], [101.023003, 21.0], [112.984596, 17.0], [113.022697, 18.0], [115.038597, 126.0], [116.970901, 467.0], [117.018303, 27.0], [118.968201, 134.0], [119.033501, 35.0], [152.994202, 71.0], [161.0448, 31.0], [176.9272, 91.0], [179.055496, 176.0], [213.428101, 28.0], [255.231796, 55.0], [256.934296, 19.0], [258.930603, 199.0], [272.793396, 17.0], [279.232513, 109.0], [280.912598, 27.0], [281.247894, 348.0], [282.252411, 148.0], [283.264893, 224.0], [297.088898, 19.0], [297.152008, 36.0], [303.231995, 24.0], [304.236206, 23.0], [337.204193, 24.0], [339.203888, 18.0], [341.108185, 999.0], [341.221588, 94.0], [355.602905, 19.0], [392.726105, 17.0], [419.260498, 20.0], [459.025513, 18.0], [481.006104, 88.0], [558.487671, 17.0], [593.119507, 278.0], [622.604797, 31.0], [631.478516, 111.0], [632.483887, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 118.0784 Da; putative annotation: N/A; putative formula: C9H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:2170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341941", "EXTRACTSCAN": "20402", "SCANS": "20402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9410000000-f9f4f8a3ac15f61ad5c6"}, "peaks": [[57.034, 469.0], [59.013, 999.0], [71.013, 591.0], [72.992203, 209.0], [73.028503, 471.0], [83.050003, 198.0], [85.028603, 309.0], [86.024696, 155.0], [87.008202, 185.0], [97.027298, 214.0], [101.023804, 200.0], [121.064697, 174.0], [123.080399, 141.0], [135.0802, 253.0], [136.076797, 150.0], [137.095306, 164.0], [138.055695, 360.0], [151.111694, 163.0], [154.050705, 135.0], [177.091507, 181.0], [187.113403, 182.0], [205.122696, 319.0], [249.115402, 150.0], [265.121704, 178.0], [311.118713, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxynojirimycin (delta mass: 145.0494 Da; putative annotation: N/A; putative formula: C5H3N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087951:DOM_Interlab-LCMS_Lab1_A45M_Neg_MS2_rep2:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341942", "EXTRACTSCAN": "20403", "SCANS": "20403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0942000000-651fe69f8096d101e2ee"}, "peaks": [[80.963799, 21.0], [91.054001, 21.0], [95.048897, 12.0], [95.060501, 13.0], [109.039597, 22.0], [111.044098, 16.0], [112.0392, 239.0], [116.0494, 43.0], [118.065002, 313.0], [122.047203, 26.0], [124.026703, 17.0], [127.049896, 152.0], [128.033997, 93.0], [133.064499, 12.0], [147.043793, 31.0], [147.079895, 22.0], [157.100296, 12.0], [159.079498, 17.0], [162.054306, 999.0], [164.069702, 44.0], [170.096298, 11.0], [171.091003, 13.0], [172.075104, 22.0], [173.0952, 12.0], [175.074402, 33.0], [175.110703, 67.0], [177.089905, 12.0], [185.069901, 13.0], [188.069397, 24.0], [191.032394, 12.0], [201.052597, 15.0], [201.0896, 29.0], [201.127106, 30.0], [213.101105, 118.0], [214.084, 40.0], [219.064896, 33.0], [219.098495, 83.0], [219.137207, 27.0], [231.112, 49.0], [245.078995, 21.0], [245.116699, 22.0], [257.090515, 257.0], [263.059296, 13.0], [263.089996, 105.0], [263.133514, 70.0], [275.1008, 103.0], [289.118011, 33.0], [307.044006, 25.0], [307.079987, 185.0], [307.122101, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 312.2671 Da; putative annotation: N/A; putative formula: C19H36O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341943", "EXTRACTSCAN": "20404", "SCANS": "20404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9584000000-9a0991e4f20749fef0a2"}, "peaks": [[59.012798, 141.0], [70.814499, 10.0], [71.012901, 127.0], [72.991898, 17.0], [73.028503, 47.0], [78.958099, 312.0], [81.0336, 13.0], [83.012703, 13.0], [85.028603, 38.0], [87.007797, 458.0], [87.012001, 10.0], [88.011101, 16.0], [89.023499, 107.0], [97.028198, 14.0], [99.007698, 17.0], [101.023399, 409.0], [102.026703, 21.0], [113.0233, 87.0], [119.033997, 48.0], [125.023003, 37.0], [131.034195, 12.0], [143.034103, 116.0], [161.045303, 51.0], [161.060104, 10.0], [179.055099, 30.0], [219.219894, 22.0], [283.264191, 999.0], [284.2677, 231.0], [285.125793, 31.0], [285.270203, 22.0], [297.279602, 33.0], [323.098297, 480.0], [324.1026, 88.0], [325.103394, 11.0], [341.109406, 34.0], [447.135712, 24.0], [653.299377, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 261.2636 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:18840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341944", "EXTRACTSCAN": "20405", "SCANS": "20405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0923600000-2502bf2b7eb7b79a2d9e"}, "peaks": [[88.039398, 64.0], [91.055801, 29.0], [147.045105, 174.0], [164.071198, 999.0], [278.247986, 100.0], [290.249786, 150.0], [297.241486, 108.0], [336.287994, 73.0], [336.313385, 42.0], [381.332397, 45.0], [381.353302, 37.0], [382.307404, 157.0], [392.325989, 66.0], [425.274689, 71.0], [425.325195, 552.0], [425.350189, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 280.0962 Da; putative annotation: N/A; putative formula: C15H12N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:4429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341945", "EXTRACTSCAN": "20406", "SCANS": "20406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-1590300000-e33df3e925a78dbb3c84"}, "peaks": [[59.020802, 31.0], [71.016197, 15.0], [73.032097, 108.0], [89.023903, 115.0], [101.024101, 191.0], [113.0271, 87.0], [119.037598, 84.0], [135.047501, 11.0], [143.037903, 38.0], [159.029907, 23.0], [161.0457, 362.0], [179.061401, 133.0], [221.066605, 40.0], [249.090897, 108.0], [263.079315, 103.0], [297.074188, 94.0], [297.101715, 999.0], [297.125885, 32.0], [298.10321, 47.0], [323.100708, 65.0], [459.149292, 388.0], [459.17041, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 844.4367 Da; putative annotation: N/A; putative formula: C45H68N2O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:5299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341946", "EXTRACTSCAN": "20407", "SCANS": "20407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9710000001-f78fc00721e2dbea95a2"}, "peaks": [[71.012604, 618.0], [72.991699, 99.0], [73.028198, 61.0], [75.007401, 214.0], [75.011299, 74.0], [78.957603, 198.0], [85.028198, 999.0], [86.916298, 61.0], [87.007599, 99.0], [89.023102, 587.0], [92.926598, 143.0], [95.012604, 208.0], [96.9589, 110.0], [96.968399, 132.0], [97.5103, 65.0], [99.0075, 260.0], [101.023102, 624.0], [102.026703, 73.0], [112.014999, 73.0], [113.023201, 675.0], [119.033501, 247.0], [131.033707, 314.0], [139.002808, 150.0], [143.034195, 84.0], [147.103607, 68.0], [157.013397, 106.0], [161.023499, 76.0], [161.0448, 513.0], [179.055298, 221.0], [186.028595, 60.0], [188.519806, 62.0], [208.854706, 61.0], [221.066605, 604.0], [229.808807, 86.0], [308.892914, 71.0], [371.459198, 77.0], [408.377686, 82.0], [478.559204, 71.0], [606.06842, 85.0], [687.225281, 87.0], [736.171997, 101.0], [918.809692, 97.0], [919.554382, 85.0], [920.304077, 73.0], [957.510681, 498.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 99.0321 Da; putative annotation: N/A; putative formula: C4H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341947", "EXTRACTSCAN": "20408", "SCANS": "20408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldm-2910000000-a38f4449bd90900abad5"}, "peaks": [[82.029503, 19.0], [83.013496, 22.0], [85.029099, 16.0], [88.0401, 11.0], [89.024101, 25.0], [94.029701, 26.0], [96.045303, 73.0], [97.029404, 15.0], [98.024597, 726.0], [98.061096, 127.0], [99.008598, 68.0], [99.044998, 12.0], [100.040298, 242.0], [101.0243, 106.0], [110.061302, 34.0], [112.040497, 168.0], [113.024803, 15.0], [114.056, 20.0], [115.040298, 54.0], [116.0354, 999.0], [122.061203, 73.0], [124.040298, 15.0], [128.0354, 26.0], [128.071701, 25.0], [138.056107, 28.0], [140.035507, 775.0], [140.071701, 42.0], [142.050995, 88.0], [145.050705, 12.0], [152.071899, 38.0], [154.051102, 43.0], [158.046005, 876.0], [164.035507, 37.0], [166.050995, 107.0], [170.046005, 44.0], [172.061401, 20.0], [182.046005, 34.0], [184.0616, 195.0], [188.056595, 25.0], [198.088303, 12.0], [200.056595, 39.0], [202.072296, 394.0], [208.061401, 27.0], [216.099792, 31.0], [218.066406, 27.0], [226.072601, 14.0], [244.083298, 29.0], [262.093414, 178.0], [262.1492, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 44.0778 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:11800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341948", "EXTRACTSCAN": "20409", "SCANS": "20409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9650000000-8f19bbe1362175073340"}, "peaks": [[58.876801, 111.0], [59.013199, 429.0], [60.7883, 145.0], [61.523201, 135.0], [67.116898, 124.0], [69.7136, 114.0], [71.013298, 338.0], [85.536003, 142.0], [87.0084, 181.0], [89.024101, 752.0], [99.151604, 112.0], [117.249001, 136.0], [123.006798, 131.0], [124.288696, 124.0], [136.073303, 139.0], [144.401199, 149.0], [167.107895, 131.0], [179.056, 617.0], [179.144608, 199.0], [195.138702, 352.0], [205.123398, 335.0], [223.027603, 225.0], [223.133606, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 270.219 Da; putative annotation: N/A; putative formula: C16H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341949", "EXTRACTSCAN": "20410", "SCANS": "20410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-9471700000-54fa470809ef55d074c0"}, "peaks": [[53.526299, 19.0], [55.450401, 17.0], [57.034, 19.0], [59.013199, 415.0], [60.433102, 20.0], [71.013199, 247.0], [71.395401, 18.0], [73.0289, 48.0], [75.3405, 18.0], [83.013298, 18.0], [85.029099, 149.0], [89.0242, 165.0], [91.890701, 24.0], [98.060997, 47.0], [101.0243, 74.0], [101.089203, 22.0], [109.029602, 77.0], [118.980797, 25.0], [131.585907, 20.0], [134.819595, 21.0], [140.071396, 60.0], [194.102997, 273.0], [226.614502, 25.0], [227.201401, 550.0], [240.233093, 505.0], [326.270203, 72.0], [386.290314, 66.0], [404.301208, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1-Methyl-1H-imidazol-5-yl)acetic acid (delta mass: 67.0124 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC05_Hilic_neg:scan:7567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341950", "EXTRACTSCAN": "20411", "SCANS": "20411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01wb-9700000000-1fb92886513e44b0563e"}, "peaks": [[61.988899, 999.0], [65.0159, 624.0], [65.998596, 50.0], [66.010399, 302.0], [66.036301, 50.0], [67.030296, 304.0], [79.032799, 110.0], [80.0308, 111.0], [81.049301, 501.0], [82.038803, 617.0], [83.023201, 169.0], [96.009499, 849.0], [105.048302, 254.0], [119.028603, 203.0], [122.039803, 547.0], [123.024101, 309.0], [134.037903, 287.0], [135.041107, 144.0], [136.045593, 217.0], [136.931793, 217.0], [136.943695, 145.0], [143.047699, 444.0], [146.034607, 374.0], [147.019501, 375.0], [154.944199, 308.0], [161.048904, 79.0], [164.051804, 159.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 336.1361 Da; putative annotation: N/A; putative formula: C21H20O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:1154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341951", "EXTRACTSCAN": "20412", "SCANS": "20412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-6922800000-3226ff14af49433834ab"}, "peaks": [[57.032902, 56.0], [57.118999, 58.0], [59.012299, 583.0], [61.3386, 50.0], [69.755402, 52.0], [71.012299, 382.0], [73.027901, 144.0], [83.048401, 64.0], [85.027901, 109.0], [87.006798, 65.0], [89.022903, 477.0], [99.007401, 80.0], [101.023102, 547.0], [112.469498, 62.0], [112.856903, 68.0], [113.0233, 318.0], [113.030296, 52.0], [119.0336, 196.0], [122.830399, 62.0], [131.0336, 131.0], [134.035904, 221.0], [135.044006, 91.0], [137.094406, 62.0], [143.033707, 121.0], [149.044495, 127.0], [149.059906, 208.0], [151.038605, 94.0], [153.054001, 70.0], [161.044403, 255.0], [174.937698, 60.0], [209.079193, 185.0], [224.901093, 62.0], [253.418106, 62.0], [271.051208, 130.0], [281.047699, 76.0], [296.068909, 176.0], [311.092804, 216.0], [319.176086, 476.0], [389.10379, 165.0], [401.103302, 94.0], [404.125793, 240.0], [416.127502, 170.0], [419.151489, 690.0], [431.150787, 192.0], [451.218811, 999.0], [467.173096, 78.0], [479.176392, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 779.6521 Da; putative annotation: N/A; putative formula: C53H85N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1018.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_70:scan:36991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341952", "EXTRACTSCAN": "20413", "SCANS": "20413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0030001009-5d9445168238397ad855"}, "peaks": [[221.067703, 999.0], [649.632996, 329.0], [972.578613, 415.0], [972.727173, 658.0], [972.732178, 761.0], [974.611084, 432.0], [974.745117, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1090.5927 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,10R,12R,13R,14R)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C54H90O22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1269.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8392:scan:381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341953", "EXTRACTSCAN": "20414", "SCANS": "20414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2790000000-8eb4ad038dbe90768027"}, "peaks": [[71.0158, 31.0], [83.014198, 49.0], [85.029198, 68.0], [89.023598, 191.0], [101.0243, 524.0], [112.017502, 42.0], [113.024002, 411.0], [119.035698, 185.0], [123.053398, 29.0], [125.022301, 59.0], [131.036407, 77.0], [132.0448, 71.0], [137.027405, 54.0], [143.035294, 142.0], [149.044495, 56.0], [159.026993, 30.0], [161.043701, 214.0], [179.058807, 119.0], [180.061096, 40.0], [191.052795, 29.0], [221.065399, 128.0], [243.047501, 34.0], [272.016998, 28.0], [275.074005, 186.0], [293.089813, 38.0], [305.09201, 33.0], [346.984192, 39.0], [441.3396, 90.0], [455.168793, 48.0], [527.166016, 36.0], [573.386597, 33.0], [600.711792, 48.0], [605.413818, 77.0], [620.383728, 28.0], [699.398071, 35.0], [767.468628, 76.0], [911.517395, 31.0], [927.516174, 40.0], [929.505127, 50.0], [930.483887, 42.0], [1061.556274, 67.0], [1089.578735, 45.0], [1091.565186, 145.0], [1092.568115, 75.0], [1221.592163, 171.0], [1221.653198, 65.0], [1222.614136, 186.0], [1223.60144, 999.0], [1224.609741, 523.0], [1225.614868, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 86.0369 Da; putative annotation: 3-HYDROXYBUTYRIC ACID; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341954", "EXTRACTSCAN": "20415", "SCANS": "20415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9500000000-bf406e194ee453d23170"}, "peaks": [[55.017899, 106.0], [57.033901, 114.0], [59.012798, 999.0], [71.012703, 463.0], [73.028503, 243.0], [75.008202, 136.0], [83.013298, 132.0], [85.028297, 425.0], [87.007896, 218.0], [89.023804, 137.0], [101.022903, 930.0], [113.023003, 254.0], [131.033707, 174.0], [178.282898, 120.0], [191.052994, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 102.0309 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-1-E156_IR002_060:scan:5297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341955", "EXTRACTSCAN": "20416", "SCANS": "20416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-e7e090a0d728523e7420"}, "peaks": [[57.033001, 52.0], [58.004398, 40.0], [59.012299, 999.0], [71.012199, 791.0], [72.991501, 960.0], [73.027901, 367.0], [73.788902, 37.0], [83.0121, 54.0], [85.027802, 821.0], [89.022903, 109.0], [95.012299, 202.0], [101.022903, 291.0], [103.002296, 99.0], [113.023003, 924.0], [118.963799, 45.0], [134.036301, 51.0], [178.026703, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 150.0767 Da; putative annotation: N/A; putative formula: C4H6N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341956", "EXTRACTSCAN": "20417", "SCANS": "20417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1900000000-de6b8c71a50dd78f09fb"}, "peaks": [[89.021301, 40.0], [91.055298, 389.0], [108.042198, 89.0], [112.0495, 409.0], [122.059303, 142.0], [138.059692, 101.0], [150.055801, 999.0], [166.045303, 277.0], [168.067703, 278.0], [182.092499, 348.0], [258.0755, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 369.9933 Da; putative annotation: N/A; putative formula: C13H10N2O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:1076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341957", "EXTRACTSCAN": "20418", "SCANS": "20418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4r-9714100000-bd2c1020c973cb4196ed"}, "peaks": [[51.9799, 215.0], [59.012901, 370.0], [62.718201, 316.0], [71.013298, 426.0], [73.7658, 301.0], [87.616997, 260.0], [89.024002, 575.0], [94.096497, 258.0], [98.761497, 249.0], [100.475998, 268.0], [101.024002, 302.0], [113.024101, 430.0], [122.138603, 287.0], [132.155396, 298.0], [165.549805, 239.0], [179.055893, 316.0], [193.910904, 280.0], [275.01889, 365.0], [300.998688, 999.0], [312.209686, 304.0], [336.229797, 270.0], [481.062897, 377.0], [519.524902, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Isoxazolepropanoic acid, .alpha.-amino-2,3-dihydro-5-methyl-3-oxo- (delta mass: 44.0262 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL31:scan:2287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341958", "EXTRACTSCAN": "20419", "SCANS": "20419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-1900000000-503f8c8eb2f37931aa63"}, "peaks": [[54.0355, 17.0], [58.030399, 11.0], [70.031097, 11.0], [74.025803, 23.0], [82.030197, 203.0], [84.045601, 51.0], [85.040802, 126.0], [98.0634, 13.0], [111.0569, 28.0], [112.028603, 47.0], [113.035202, 74.0], [113.072098, 40.0], [124.0401, 69.0], [128.035202, 29.0], [141.067093, 999.0], [167.045395, 47.0], [167.083405, 61.0], [185.057098, 771.0], [229.082108, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 772.2426 Da; putative annotation: N/A; putative formula: C34H44O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341959", "EXTRACTSCAN": "20420", "SCANS": "20420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5920800000-e35b1b006c6456bd6aab"}, "peaks": [[68.997597, 21.0], [69.034103, 46.0], [71.013397, 189.0], [72.992599, 23.0], [85.029099, 30.0], [87.008499, 15.0], [89.0242, 365.0], [95.013603, 10.0], [95.050201, 11.0], [99.008598, 13.0], [101.024399, 313.0], [113.016998, 11.0], [113.024399, 137.0], [119.035004, 175.0], [121.029404, 46.0], [127.040703, 12.0], [131.034698, 23.0], [143.034897, 52.0], [149.045593, 18.0], [153.055206, 10.0], [161.045807, 57.0], [163.040207, 12.0], [179.056107, 264.0], [179.070007, 12.0], [181.051102, 21.0], [191.034897, 11.0], [195.029907, 19.0], [197.081497, 19.0], [213.040497, 15.0], [223.061203, 277.0], [265.071411, 25.0], [283.082092, 11.0], [359.134308, 14.0], [403.124512, 999.0], [427.12619, 20.0], [445.136292, 63.0], [475.146301, 17.0], [487.144806, 37.0], [499.147491, 19.0], [505.158295, 15.0], [529.157288, 11.0], [547.166199, 95.0], [789.24707, 52.0], [807.256775, 42.0], [879.271179, 14.0], [951.30011, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 286.1779 Da; putative annotation: N/A; putative formula: C15H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341960", "EXTRACTSCAN": "20421", "SCANS": "20421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9507100000-fba72365ccf9d05a9a23"}, "peaks": [[55.017601, 36.0], [57.033199, 37.0], [59.012501, 271.0], [69.033203, 10.0], [69.279999, 38.0], [71.012497, 302.0], [72.991699, 14.0], [73.028099, 118.0], [83.012497, 68.0], [85.028099, 193.0], [87.007401, 20.0], [89.022903, 27.0], [93.033203, 14.0], [95.012604, 28.0], [96.778099, 14.0], [97.028297, 13.0], [99.0075, 59.0], [101.023003, 245.0], [111.006897, 12.0], [113.022903, 98.0], [131.033493, 190.0], [143.033493, 12.0], [159.028503, 17.0], [161.044205, 196.0], [303.181, 999.0], [304.183685, 12.0], [435.091003, 10.0], [435.2229, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 184.0898 Da; putative annotation: N/A; putative formula: C6H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341961", "EXTRACTSCAN": "20422", "SCANS": "20422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tr-7920000000-1a65574fa399aa64d80e"}, "peaks": [[57.0336, 342.0], [59.012901, 592.0], [69.033699, 221.0], [71.013, 364.0], [72.992104, 658.0], [73.028503, 838.0], [75.007896, 509.0], [83.012802, 315.0], [85.028603, 461.0], [87.007599, 659.0], [87.043999, 214.0], [93.033401, 189.0], [95.048798, 180.0], [97.028397, 488.0], [99.007797, 379.0], [99.044502, 276.0], [101.023598, 386.0], [107.049103, 253.0], [109.028603, 289.0], [109.065102, 277.0], [111.044296, 315.0], [112.984802, 272.0], [113.0233, 328.0], [113.059799, 300.0], [115.038902, 294.0], [116.927399, 407.0], [123.0438, 241.0], [123.079498, 175.0], [125.023804, 418.0], [125.060303, 286.0], [127.038902, 187.0], [137.059906, 443.0], [139.039001, 263.0], [149.059906, 319.0], [151.039505, 223.0], [151.075394, 253.0], [160.841599, 266.0], [162.837906, 258.0], [163.076202, 337.0], [167.069702, 176.0], [177.091599, 235.0], [179.071503, 206.0], [189.092499, 219.0], [193.086899, 240.0], [201.0923, 262.0], [207.104004, 177.0], [218.845901, 999.0], [218.872604, 340.0], [231.102997, 280.0], [525.191528, 544.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 268.1674 Da; putative annotation: N/A; putative formula: C15H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:9970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341962", "EXTRACTSCAN": "20423", "SCANS": "20423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05to-9401000000-374841ea28e3de4fb9d2"}, "peaks": [[54.345299, 229.0], [54.6903, 246.0], [55.441002, 236.0], [57.4813, 217.0], [58.624298, 236.0], [59.0131, 624.0], [63.4156, 236.0], [66.485802, 247.0], [68.007797, 307.0], [71.0131, 646.0], [72.976097, 295.0], [74.994904, 253.0], [77.321297, 294.0], [89.023903, 999.0], [91.9123, 385.0], [91.914703, 434.0], [94.775803, 317.0], [96.978401, 303.0], [101.0242, 376.0], [107.878601, 272.0], [109.154198, 278.0], [119.034798, 459.0], [119.155701, 335.0], [122.109703, 288.0], [125.604698, 392.0], [131.041199, 290.0], [138.425797, 272.0], [140.299606, 273.0], [165.653503, 257.0], [228.408096, 280.0], [283.455688, 283.0], [326.949707, 317.0], [362.096893, 291.0], [379.458405, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 246.1259 Da; putative annotation: N/A; putative formula: C15H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341963", "EXTRACTSCAN": "20424", "SCANS": "20424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9682400000-28cc32df6bfde66687ba"}, "peaks": [[55.018002, 163.0], [57.033501, 157.0], [59.012901, 470.0], [71.012901, 187.0], [72.992203, 341.0], [73.028503, 753.0], [75.007797, 209.0], [85.028603, 243.0], [87.007896, 327.0], [95.049202, 193.0], [97.028603, 301.0], [99.007896, 199.0], [99.044098, 164.0], [101.023499, 217.0], [109.028801, 191.0], [109.064598, 151.0], [111.007599, 179.0], [111.044098, 242.0], [113.023598, 257.0], [121.065002, 221.0], [125.023499, 157.0], [125.059898, 189.0], [137.060593, 172.0], [151.075806, 152.0], [153.055099, 159.0], [163.076202, 153.0], [179.070908, 174.0], [193.087097, 149.0], [201.0914, 210.0], [205.086304, 166.0], [215.107407, 160.0], [215.144196, 184.0], [217.123795, 198.0], [218.7771, 339.0], [218.804794, 579.0], [231.102097, 166.0], [233.118195, 186.0], [243.139297, 166.0], [245.118393, 215.0], [259.134399, 241.0], [275.129608, 156.0], [287.130005, 187.0], [289.145508, 154.0], [301.144012, 229.0], [303.162689, 231.0], [319.156189, 162.0], [363.145813, 278.0], [407.179596, 145.0], [439.151001, 999.0], [439.203491, 522.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 656.397 Da; putative annotation: N/A; putative formula: C28H52N10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.432000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:3154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341964", "EXTRACTSCAN": "20425", "SCANS": "20425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-9601000000-89eeed569e7f034cedc7"}, "peaks": [[59.012798, 223.0], [61.139099, 96.0], [61.987301, 145.0], [64.486702, 108.0], [64.540604, 95.0], [65.034103, 105.0], [67.148003, 113.0], [67.551003, 103.0], [70.041199, 108.0], [71.012901, 424.0], [72.992104, 376.0], [73.105698, 104.0], [73.123596, 111.0], [73.158997, 93.0], [73.208, 92.0], [73.210503, 105.0], [73.226898, 143.0], [74.4757, 106.0], [75.007797, 336.0], [76.397499, 98.0], [79.864799, 119.0], [80.964203, 180.0], [85.028603, 468.0], [87.007896, 191.0], [87.825996, 98.0], [99.008003, 144.0], [102.955902, 318.0], [103.002701, 248.0], [112.984703, 585.0], [113.023499, 999.0], [115.460899, 98.0], [118.599998, 98.0], [140.687607, 110.0], [152.410507, 108.0], [175.024597, 159.0], [193.035004, 410.0], [210.539398, 181.0], [284.760895, 118.0], [328.981903, 117.0], [351.057495, 282.0], [381.045197, 114.0], [479.152802, 107.0], [571.422974, 121.0], [811.054626, 122.0], [849.428101, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 352.1526 Da; putative annotation: N/A; putative formula: C21H25N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:9191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341965", "EXTRACTSCAN": "20426", "SCANS": "20426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gr-5900010000-2ca6213a6c63fdd897ff"}, "peaks": [[71.013199, 428.0], [76.5933, 104.0], [83.0243, 592.0], [89.023598, 971.0], [89.6436, 104.0], [90.949501, 112.0], [99.123901, 81.0], [101.023399, 448.0], [113.023598, 333.0], [119.033997, 352.0], [143.034698, 116.0], [161.044296, 157.0], [173.535599, 784.0], [173.554001, 230.0], [179.055298, 999.0], [193.050201, 204.0], [225.059296, 160.0], [419.904785, 94.0], [531.20929, 641.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N,N-Dimethyl-2-(5-nitro-1H-indol-3-yl)ethanamine (delta mass: 141.0932 Da; putative annotation: N/A; putative formula: C11H11NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:4142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341966", "EXTRACTSCAN": "20427", "SCANS": "20427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0191000000-b83ca86d85f6ca6520dd"}, "peaks": [[147.044495, 21.0], [163.075607, 26.0], [175.039398, 131.0], [189.091705, 24.0], [209.117706, 14.0], [217.086807, 12.0], [228.988998, 34.0], [231.102097, 15.0], [232.110306, 999.0], [248.996094, 33.0], [316.130615, 42.0], [355.191315, 16.0], [373.202087, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 306.1685 Da; putative annotation: N/A; putative formula: C15H30O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341967", "EXTRACTSCAN": "20428", "SCANS": "20428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9410100000-1bf96ff5b5bd7973a86a"}, "peaks": [[51.622101, 244.0], [56.825199, 254.0], [58.8452, 253.0], [59.012901, 867.0], [59.887299, 232.0], [64.483902, 243.0], [67.163498, 236.0], [71.012901, 999.0], [72.789703, 281.0], [72.992203, 569.0], [73.028702, 752.0], [74.858398, 223.0], [75.007797, 600.0], [78.9179, 513.0], [83.013199, 301.0], [85.028503, 859.0], [87.007599, 576.0], [87.766403, 258.0], [89.023499, 527.0], [92.587097, 249.0], [97.028397, 244.0], [99.044098, 512.0], [101.023697, 428.0], [107.160896, 237.0], [109.028397, 412.0], [113.023499, 491.0], [116.927696, 298.0], [127.039299, 716.0], [139.039093, 628.0], [152.309296, 252.0], [157.049896, 293.0], [159.029495, 291.0], [162.839706, 404.0], [191.0923, 298.0], [220.783707, 467.0], [220.810196, 866.0], [303.145386, 465.0], [363.205292, 299.0], [403.163208, 320.0], [483.174713, 775.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 250.1203 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:4994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341968", "EXTRACTSCAN": "20429", "SCANS": "20429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a71-6690420000-efee80166cd329d52480"}, "peaks": [[59.012901, 533.0], [70.840897, 184.0], [71.012802, 323.0], [71.733902, 164.0], [72.891899, 180.0], [87.993401, 164.0], [89.023399, 405.0], [101.023499, 195.0], [113.023499, 280.0], [131.033798, 196.0], [156.085007, 196.0], [161.132797, 298.0], [187.112, 603.0], [192.308701, 204.0], [205.123093, 918.0], [229.123199, 355.0], [249.112701, 999.0], [269.248413, 200.0], [293.799988, 198.0], [411.167206, 282.0], [425.991211, 203.0], [429.176697, 538.0], [433.219299, 204.0], [507.554901, 229.0], [544.10907, 214.0], [591.230286, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SEROTONIN (delta mass: 82.0112 Da; putative annotation: N/A; putative formula: C3H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:7604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341969", "EXTRACTSCAN": "20430", "SCANS": "20430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-3d2cdf2309c916671063"}, "peaks": [[59.012299, 41.0], [71.048698, 20.0], [72.991501, 42.0], [73.0644, 13.0], [74.023201, 14.0], [75.007202, 15.0], [92.926498, 18.0], [101.022797, 127.0], [112.983704, 18.0], [144.064407, 11.0], [163.0159, 13.0], [175.095703, 999.0], [176.099396, 30.0], [257.099396, 61.0], [257.133514, 12.0], [257.238312, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 302.1477 Da; putative annotation: N/A; putative formula: C13H22N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341970", "EXTRACTSCAN": "20431", "SCANS": "20431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9203500000-414975c1ace9cf489fe2"}, "peaks": [[52.3993, 64.0], [57.0331, 103.0], [59.012199, 313.0], [59.739799, 64.0], [67.209099, 66.0], [71.012398, 396.0], [72.991501, 82.0], [75.007301, 541.0], [85.028, 833.0], [87.007004, 204.0], [89.022797, 143.0], [91.793602, 105.0], [99.007004, 176.0], [106.415703, 88.0], [113.023003, 653.0], [131.794403, 80.0], [183.1017, 100.0], [204.612503, 104.0], [301.141907, 580.0], [301.203888, 155.0], [304.19339, 106.0], [322.471405, 87.0], [346.857605, 87.0], [369.144989, 98.0], [457.166412, 160.0], [477.160492, 999.0], [477.235291, 664.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 328.1679 Da; putative annotation: N/A; putative formula: C15H21N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341971", "EXTRACTSCAN": "20432", "SCANS": "20432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9566000000-5007031236b1f60111dc"}, "peaks": [[59.012501, 280.0], [71.012299, 193.0], [72.991402, 83.0], [75.007401, 123.0], [85.028198, 459.0], [95.012398, 122.0], [99.007301, 104.0], [105.090797, 81.0], [113.023102, 346.0], [131.274094, 99.0], [133.092499, 91.0], [160.490997, 87.0], [196.267502, 112.0], [267.137787, 114.0], [283.171295, 933.0], [327.160187, 999.0], [503.194794, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNITOL (delta mass: 231.1263 Da; putative annotation: N/A; putative formula: C7H17N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_H1:scan:950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341972", "EXTRACTSCAN": "20433", "SCANS": "20433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9700000000-69d77e4cc72ddd8528f0"}, "peaks": [[50.744099, 239.0], [57.033798, 297.0], [59.013199, 787.0], [59.044102, 323.0], [71.013496, 692.0], [74.951897, 294.0], [85.029503, 414.0], [89.0242, 999.0], [98.111504, 300.0], [99.045303, 328.0], [101.024597, 577.0], [107.153603, 328.0], [113.024498, 794.0], [115.040703, 355.0], [119.035004, 444.0], [121.677101, 304.0], [139.487305, 299.0], [141.042892, 350.0], [181.078705, 422.0], [262.320099, 380.0], [341.170105, 324.0], [412.203613, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 88.0158 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:73", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341973", "EXTRACTSCAN": "20434", "SCANS": "20434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05y0-9444000000-edd1f2227b2c9e8f88d8"}, "peaks": [[57.033199, 37.0], [58.004799, 31.0], [59.009499, 31.0], [59.012501, 650.0], [69.033203, 30.0], [71.012497, 402.0], [71.493401, 33.0], [72.991898, 93.0], [73.028099, 303.0], [75.007401, 81.0], [79.956001, 46.0], [80.963898, 152.0], [83.012398, 36.0], [85.028198, 162.0], [87.007401, 380.0], [89.023003, 134.0], [95.012398, 36.0], [96.959297, 18.0], [97.028297, 25.0], [99.0075, 64.0], [101.023003, 298.0], [101.029297, 27.0], [103.002403, 186.0], [108.700104, 18.0], [111.018501, 46.0], [113.022697, 167.0], [117.017601, 31.0], [119.033401, 35.0], [125.023102, 18.0], [129.018097, 23.0], [131.033493, 32.0], [143.033493, 15.0], [145.012299, 27.0], [161.044205, 40.0], [163.023499, 281.0], [165.039597, 30.0], [183.010803, 29.0], [195.050705, 40.0], [205.034393, 235.0], [221.067505, 31.0], [225.019104, 30.0], [225.049393, 18.0], [235.045502, 255.0], [265.056091, 706.0], [267.072601, 21.0], [307.065887, 106.0], [325.035004, 94.0], [325.077515, 999.0], [325.112915, 87.0], [325.182007, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORMETANEPHRINE (delta mass: 133.026 Da; putative annotation: N/A; putative formula: H4N7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341974", "EXTRACTSCAN": "20435", "SCANS": "20435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tb-3922000000-291893fd319023ac917d"}, "peaks": [[53.485298, 39.0], [59.113899, 44.0], [59.776402, 44.0], [63.961102, 45.0], [69.601898, 164.0], [69.606102, 100.0], [85.809402, 42.0], [89.022499, 42.0], [91.017403, 62.0], [91.854897, 45.0], [93.033203, 152.0], [95.012802, 51.0], [95.048897, 75.0], [96.778999, 83.0], [105.042397, 45.0], [108.020203, 90.0], [109.028, 162.0], [121.027901, 644.0], [123.043198, 51.0], [149.022995, 999.0], [150.030502, 248.0], [153.017303, 44.0], [158.169006, 49.0], [159.183197, 48.0], [164.0466, 79.0], [165.017303, 71.0], [181.376297, 48.0], [256.072906, 475.0], [271.098389, 287.0], [300.063385, 76.0], [315.015991, 58.0], [315.05249, 79.0], [315.087006, 475.0], [315.146698, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 144.1148 Da; putative annotation: N/A; putative formula: C8H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SEN24a:scan:6828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341975", "EXTRACTSCAN": "20436", "SCANS": "20436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dv-5900000000-3f696a04b34300d8c441"}, "peaks": [[51.389702, 103.0], [53.8736, 114.0], [55.815899, 110.0], [58.9002, 104.0], [59.0121, 254.0], [63.287998, 104.0], [63.661598, 114.0], [71.012398, 174.0], [76.537598, 131.0], [85.027603, 273.0], [85.9786, 130.0], [89.022797, 344.0], [96.958603, 409.0], [101.022499, 286.0], [113.022697, 137.0], [129.017807, 423.0], [134.036194, 226.0], [142.131699, 156.0], [143.0336, 228.0], [146.405304, 141.0], [147.028793, 439.0], [161.044403, 999.0], [180.953598, 126.0], [183.558395, 134.0], [193.049194, 364.0], [199.789307, 145.0], [205.5495, 138.0], [295.154999, 134.0], [309.119995, 153.0], [323.079102, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotriose - 40.0 eV (delta mass: 150.0528 Da; putative annotation: N/A; putative formula: C5H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341976", "EXTRACTSCAN": "20437", "SCANS": "20437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-3cf3c10e00a710208504"}, "peaks": [[59.011902, 29.0], [59.012299, 45.0], [59.012699, 43.0], [59.013199, 27.0], [71.012398, 32.0], [73.028, 34.0], [73.028603, 30.0], [89.022301, 42.0], [89.023102, 52.0], [89.023903, 38.0], [97.028397, 29.0], [101.021103, 60.0], [101.022003, 107.0], [101.023003, 145.0], [101.024002, 120.0], [101.024902, 71.0], [101.025902, 26.0], [131.031693, 31.0], [131.033203, 48.0], [131.034607, 47.0], [131.035995, 30.0], [143.033005, 39.0], [143.034698, 42.0], [143.036301, 28.0], [149.037399, 38.0], [149.0392, 136.0], [149.040894, 426.0], [149.042603, 747.0], [149.044296, 999.0], [149.046097, 805.0], [149.047806, 477.0], [149.0495, 172.0], [149.0513, 47.0], [161.037994, 28.0], [161.039993, 100.0], [161.041901, 197.0], [161.043793, 295.0], [161.045807, 278.0], [161.047699, 175.0], [161.049606, 79.0], [179.050201, 42.0], [179.052505, 78.0], [179.054794, 111.0], [179.057098, 97.0], [179.059296, 59.0], [221.059799, 29.0], [221.062897, 51.0], [221.065994, 68.0], [221.069199, 54.0], [221.072296, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 210.0741 Da; putative annotation: N/A; putative formula: C7H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S3_W1:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341977", "EXTRACTSCAN": "20438", "SCANS": "20438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-7910000000-d83300c60abddc52073c"}, "peaks": [[59.015999, 813.0], [71.013901, 223.0], [84.045998, 61.0], [87.010101, 309.0], [89.025803, 999.0], [101.024498, 732.0], [119.0327, 180.0], [119.042198, 253.0], [124.989197, 111.0], [125.037399, 444.0], [131.040695, 303.0], [149.048599, 121.0], [153.068497, 82.0], [179.056396, 177.0], [193.068802, 460.0], [193.081497, 184.0], [205.068695, 95.0], [299.048004, 114.0], [299.107513, 114.0], [299.119598, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 211.0275 Da; putative annotation: N/A; putative formula: C5H5N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:3337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341978", "EXTRACTSCAN": "20439", "SCANS": "20439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9720000000-f7fa1a397f9479ec6652"}, "peaks": [[34.968399, 467.0], [36.470901, 100.0], [44.998299, 100.0], [45.989799, 117.0], [59.009899, 234.0], [61.987301, 999.0], [64.279701, 100.0], [67.166603, 100.0], [71.015297, 351.0], [73.030899, 100.0], [89.019096, 467.0], [97.028, 100.0], [101.031799, 234.0], [107.031502, 100.0], [111.0242, 100.0], [113.026398, 117.0], [118.674202, 100.0], [119.034302, 234.0], [123.038597, 100.0], [125.031097, 100.0], [126.236099, 100.0], [129.004898, 117.0], [131.0401, 117.0], [143.040497, 100.0], [149.0439, 100.0], [150.973495, 100.0], [155.002701, 100.0], [159.019501, 100.0], [160.554306, 100.0], [161.051605, 117.0], [179.054901, 467.0], [189.069702, 100.0], [194.066605, 100.0], [201.041199, 100.0], [203.052795, 100.0], [221.068604, 234.0], [259.965393, 100.0], [270.040405, 100.0], [291.083801, 117.0], [299.057404, 100.0], [345.048096, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 114.0428 Da; putative annotation: N/A; putative formula: C4H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:2175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341979", "EXTRACTSCAN": "20440", "SCANS": "20440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-76b2cacef01a089cde40"}, "peaks": [[72.991402, 15.0], [88.986504, 18.0], [92.023697, 70.0], [108.0187, 22.0], [126.029198, 47.0], [134.022003, 12.0], [135.0298, 999.0], [149.045898, 35.0], [177.040695, 12.0], [249.063095, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 38.015 Da; putative annotation: N/A; putative formula: C3H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S3_W1:scan:556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341980", "EXTRACTSCAN": "20441", "SCANS": "20441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-5900000000-8993dd01c1aff77c92d2"}, "peaks": [[55.021801, 603.0], [57.036598, 307.0], [59.014801, 268.0], [71.051003, 392.0], [87.046097, 379.0], [109.031403, 364.0], [111.006302, 122.0], [123.042503, 386.0], [125.0243, 130.0], [127.042801, 654.0], [151.039993, 999.0], [151.079605, 143.0], [153.019501, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 260.1421 Da; putative annotation: N/A; putative formula: C9H20N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S73_neg_2:scan:1378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341981", "EXTRACTSCAN": "20442", "SCANS": "20442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-7900000000-4ff78bfc0210146afa9f"}, "peaks": [[57.033798, 450.0], [59.013, 999.0], [71.013, 450.0], [71.049301, 218.0], [72.992203, 800.0], [73.028603, 416.0], [80.964302, 545.0], [83.0495, 599.0], [85.028702, 775.0], [87.007896, 759.0], [87.044197, 274.0], [95.0494, 302.0], [96.959198, 405.0], [97.028702, 336.0], [99.044098, 628.0], [101.023804, 335.0], [107.0494, 292.0], [109.0653, 347.0], [111.044403, 534.0], [113.023499, 416.0], [113.059998, 226.0], [115.039299, 267.0], [116.928101, 314.0], [121.065102, 258.0], [123.044601, 468.0], [123.080803, 297.0], [125.023804, 292.0], [125.060204, 449.0], [126.903999, 260.0], [127.039597, 378.0], [133.065002, 223.0], [135.044693, 230.0], [137.060104, 749.0], [139.039093, 313.0], [139.075394, 324.0], [141.054901, 226.0], [151.075806, 260.0], [153.055405, 211.0], [153.091599, 212.0], [163.076004, 260.0], [167.071198, 239.0], [169.086395, 222.0], [177.092606, 205.0], [179.070908, 292.0], [179.107101, 201.0], [203.106995, 283.0], [207.100998, 201.0], [221.448502, 242.0], [259.134003, 225.0], [453.173798, 741.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 340.095 Da; putative annotation: N/A; putative formula: C12H24N2O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B5:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341982", "EXTRACTSCAN": "20443", "SCANS": "20443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-1129000000-dc58321cb7c332e75cd1"}, "peaks": [[59.013302, 41.0], [71.013298, 42.0], [73.0289, 74.0], [73.432198, 40.0], [85.028702, 65.0], [88.865097, 38.0], [109.093597, 40.0], [113.024399, 238.0], [133.343399, 42.0], [153.194595, 38.0], [211.076904, 148.0], [215.572693, 37.0], [243.066803, 78.0], [243.208496, 46.0], [244.071396, 43.0], [269.082703, 154.0], [295.098297, 68.0], [307.137787, 40.0], [311.093201, 81.0], [321.0784, 117.0], [325.109497, 163.0], [339.086792, 668.0], [341.103607, 45.0], [343.118988, 999.0], [355.082794, 51.0], [357.097992, 60.0], [373.8927, 50.0], [440.864014, 55.0], [683.212891, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 522.3897 Da; putative annotation: N/A; putative formula: C35H54OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:PDA_1mgmL_neg:scan:2040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341983", "EXTRACTSCAN": "20444", "SCANS": "20444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9610000000-d1c3b33582a1039f28bf"}, "peaks": [[59.012798, 999.0], [71.012604, 504.0], [89.023499, 851.0], [91.907898, 181.0], [92.820801, 204.0], [93.256104, 164.0], [101.023102, 470.0], [108.8479, 168.0], [114.049896, 167.0], [119.033699, 585.0], [139.219193, 172.0], [141.987701, 158.0], [179.055496, 255.0], [197.459793, 149.0], [222.263, 350.0], [228.241699, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 321.6546 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4a-B-CC:scan:6656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341984", "EXTRACTSCAN": "20445", "SCANS": "20445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ml-7900000000-216ad75085fb7c4d36ca"}, "peaks": [[54.979401, 86.0], [71.012199, 126.0], [72.991501, 557.0], [75.007202, 421.0], [85.027901, 451.0], [92.111198, 267.0], [95.013, 104.0], [103.002403, 102.0], [105.018097, 149.0], [111.006897, 110.0], [113.023201, 999.0], [116.981796, 189.0], [174.042206, 90.0], [175.023193, 180.0], [179.1716, 88.0], [193.034698, 275.0], [197.082397, 92.0], [250.8293, 89.0], [251.386307, 100.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 131.0947 Da; putative annotation: N/A; putative formula: C6H13NO2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:QC_mix_NEG_3:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341985", "EXTRACTSCAN": "20446", "SCANS": "20446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff0-8900000000-6f2d492c8f2d52777257"}, "peaks": [[50.798801, 142.0], [53.757599, 166.0], [59.014, 442.0], [71.014, 613.0], [73.029503, 311.0], [80.499298, 148.0], [85.029404, 215.0], [96.130898, 177.0], [101.024498, 656.0], [113.024399, 271.0], [122.9944, 160.0], [130.087402, 999.0], [161.0448, 176.0], [184.018005, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Quinoxalinedione, 6-chloro-1,4-dihydro- (delta mass: 10.5033 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S045:scan:2407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341986", "EXTRACTSCAN": "20447", "SCANS": "20447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0900000000-cd8fa0b62ad39a6cf04a"}, "peaks": [[108.991096, 129.0], [126.985199, 46.0], [166.979706, 265.0], [168.993896, 53.0], [169.002502, 107.0], [169.011093, 478.0], [187.019501, 281.0], [194.995407, 999.0], [203.100693, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 208.0577 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_GE4_01_8427:scan:272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341987", "EXTRACTSCAN": "20448", "SCANS": "20448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0790000000-2fc880ca77c53a93595d"}, "peaks": [[101.0233, 405.0], [123.043297, 270.0], [191.028595, 399.0], [225.078796, 999.0], [238.079498, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 196.0735 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341988", "EXTRACTSCAN": "20449", "SCANS": "20449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-9720040000-dbb14b64ca98dbdefced"}, "peaks": [[59.012501, 220.0], [61.4198, 131.0], [69.033401, 736.0], [69.037498, 131.0], [71.012497, 156.0], [89.023102, 199.0], [95.048897, 310.0], [95.097397, 172.0], [101.0233, 286.0], [113.0233, 538.0], [161.045395, 189.0], [169.085297, 267.0], [190.944702, 161.0], [198.627304, 173.0], [213.076508, 498.0], [221.066299, 183.0], [537.183472, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 308.0885 Da; putative annotation: N/A; putative formula: C12H8N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341989", "EXTRACTSCAN": "20450", "SCANS": "20450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0217910200-4de742d20e252144d10e"}, "peaks": [[119.052803, 30.0], [145.0298, 69.0], [157.013794, 168.0], [163.040695, 71.0], [175.018906, 28.0], [187.039505, 12.0], [204.069199, 13.0], [206.045395, 54.0], [223.069901, 14.0], [290.18869, 67.0], [307.082397, 585.0], [316.167786, 293.0], [316.193512, 21.0], [350.091492, 23.0], [436.225006, 999.0], [437.236786, 115.0], [453.208588, 13.0], [492.786987, 13.0], [557.133972, 14.0], [586.341187, 22.0], [586.370605, 139.0], [598.276123, 70.0], [624.246399, 45.0], [624.275879, 34.0], [726.380981, 16.0], [726.409485, 24.0], [744.259888, 25.0], [744.323181, 165.0], [744.370728, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 61.9542 Da; putative annotation: N/A; putative formula: H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341990", "EXTRACTSCAN": "20451", "SCANS": "20451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054x-9770000000-adf637fae409c3eb2ebc"}, "peaks": [[57.033199, 61.0], [59.012299, 784.0], [61.987, 87.0], [72.991302, 20.0], [75.007103, 62.0], [78.957497, 438.0], [82.064796, 44.0], [85.028, 50.0], [87.007301, 23.0], [88.038696, 33.0], [89.022797, 999.0], [96.967903, 82.0], [99.006897, 50.0], [103.9188, 28.0], [111.007202, 63.0], [124.005699, 27.0], [126.0541, 28.0], [129.017502, 289.0], [130.085495, 292.0], [133.013, 30.0], [133.051895, 50.0], [134.058899, 71.0], [152.993698, 141.0], [156.960403, 118.0], [168.041306, 468.0], [171.004898, 46.0], [173.007599, 25.0], [180.064896, 26.0], [180.9608, 149.0], [181.069, 285.0], [183.014404, 22.0], [196.992004, 48.0], [197.189697, 26.0], [197.997696, 46.0], [198.970993, 96.0], [205.033493, 147.0], [221.982697, 77.0], [222.756897, 28.0], [222.990799, 213.0], [223.041794, 28.0], [225.024597, 49.0], [240.869507, 309.0], [240.981506, 276.0], [241.003494, 162.0], [241.025696, 65.0], [241.0504, 33.0], [241.114502, 20.0], [241.143097, 66.0], [241.179993, 229.0], [241.216003, 590.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 266.0998 Da; putative annotation: N/A; putative formula: C10H18O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341991", "EXTRACTSCAN": "20452", "SCANS": "20452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-6b017a40d213dd3228f5"}, "peaks": [[59.012501, 81.0], [71.012398, 75.0], [72.991699, 14.0], [73.027901, 15.0], [83.012199, 17.0], [85.028198, 28.0], [87.007202, 12.0], [89.023003, 99.0], [91.795898, 11.0], [91.801201, 24.0], [96.968201, 13.0], [99.007103, 13.0], [101.023003, 90.0], [111.007301, 18.0], [113.022903, 33.0], [119.033699, 31.0], [121.028099, 170.0], [121.049202, 62.0], [123.007202, 17.0], [127.002296, 19.0], [136.986694, 17.0], [137.023193, 31.0], [138.030701, 15.0], [139.002396, 26.0], [153.017899, 22.0], [153.042007, 13.0], [153.054504, 301.0], [154.025497, 11.0], [166.997101, 14.0], [181.013397, 39.0], [182.020996, 88.0], [183.029205, 38.0], [196.036499, 21.0], [197.044601, 999.0], [198.047897, 18.0], [211.060501, 24.0], [224.0327, 11.0], [225.039505, 27.0], [239.055298, 117.0], [269.066986, 11.0], [281.066803, 22.0], [285.062012, 14.0], [299.076813, 15.0], [341.088593, 18.0], [463.144012, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 164.0842 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_104:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341992", "EXTRACTSCAN": "20453", "SCANS": "20453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-7900000000-c06016b6ac6d9ebf0c9e"}, "peaks": [[57.0336, 552.0], [59.012699, 852.0], [65.7379, 188.0], [69.032997, 220.0], [71.013199, 264.0], [71.049301, 239.0], [72.991898, 964.0], [73.028503, 451.0], [75.007599, 245.0], [80.963997, 335.0], [81.034203, 196.0], [83.0495, 352.0], [85.028198, 410.0], [87.007401, 674.0], [87.043999, 268.0], [95.0485, 363.0], [97.028397, 428.0], [99.008797, 159.0], [99.044098, 279.0], [101.022797, 185.0], [107.049004, 285.0], [109.064301, 378.0], [111.043503, 479.0], [113.022697, 284.0], [113.058296, 179.0], [115.0382, 202.0], [121.064796, 416.0], [123.0439, 289.0], [125.023697, 303.0], [125.059799, 347.0], [135.043396, 224.0], [135.079803, 466.0], [137.059601, 399.0], [137.095001, 210.0], [138.828903, 169.0], [139.037598, 206.0], [145.102203, 200.0], [149.058395, 384.0], [151.074997, 354.0], [161.095001, 371.0], [163.077896, 320.0], [163.111206, 999.0], [177.091003, 214.0], [178.253601, 279.0], [179.105499, 240.0], [181.085602, 258.0], [189.0896, 510.0], [189.1259, 268.0], [207.099792, 565.0], [225.1147, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 72.0219 Da; putative annotation: lactic acid CollisionEnergy:102040; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:1102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341993", "EXTRACTSCAN": "20454", "SCANS": "20454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-41040eca379db19b0ef2"}, "peaks": [[59.0135, 112.0], [66.645699, 21.0], [71.013496, 125.0], [72.992798, 55.0], [73.028999, 69.0], [83.013603, 22.0], [85.029198, 119.0], [87.008301, 39.0], [87.826302, 20.0], [89.024101, 999.0], [89.030502, 39.0], [90.3731, 25.0], [95.013397, 109.0], [97.029503, 48.0], [99.008598, 26.0], [101.024399, 37.0], [109.065598, 28.0], [111.007896, 25.0], [111.045303, 24.0], [113.024002, 448.0], [115.039497, 25.0], [156.115707, 22.0], [175.074493, 22.0], [175.112701, 42.0], [178.282593, 35.0], [219.102203, 26.0], [293.088806, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0317 Da; putative annotation: 2-Hydroxy-3-methoxybenzoic acid; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:6202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341994", "EXTRACTSCAN": "20455", "SCANS": "20455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-3921000000-fb598b1f61e7203695a2"}, "peaks": [[51.449699, 75.0], [55.259602, 93.0], [59.0131, 430.0], [68.7006, 103.0], [71.013298, 190.0], [78.834503, 96.0], [89.024101, 382.0], [101.0243, 225.0], [101.775299, 93.0], [109.416901, 103.0], [113.024101, 148.0], [116.564903, 99.0], [119.035004, 144.0], [123.045197, 222.0], [131.3508, 108.0], [133.1577, 102.0], [147.709503, 100.0], [161.401093, 102.0], [161.468399, 116.0], [166.388397, 105.0], [166.798096, 119.0], [167.035004, 999.0], [169.014008, 248.0], [180.660095, 106.0], [181.050903, 107.0], [209.045593, 334.0], [209.434296, 106.0], [256.132812, 122.0], [267.478607, 125.0], [268.46759, 132.0], [269.065796, 126.0], [299.592285, 107.0], [310.51889, 107.0], [323.360596, 110.0], [329.087585, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 123.0683 Da; putative annotation: N/A; putative formula: C7H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VeganStoolWet:scan:4763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341995", "EXTRACTSCAN": "20456", "SCANS": "20456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-f7785a46454d2940fd46"}, "peaks": [[96.960098, 64.0], [122.061401, 39.0], [123.068703, 15.0], [124.076897, 43.0], [134.061295, 37.0], [135.069397, 11.0], [136.076797, 999.0], [138.092896, 20.0], [150.055801, 12.0], [216.139999, 18.0], [229.0867, 11.0], [230.106705, 20.0], [259.024689, 13.0], [259.064789, 60.0], [259.119507, 16.0], [259.144501, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 62.9958 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2G:scan:877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341996", "EXTRACTSCAN": "20457", "SCANS": "20457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-2900000000-1f68bef5faf187bcee42"}, "peaks": [[55.167301, 13.0], [60.1437, 15.0], [61.988098, 265.0], [63.3386, 15.0], [68.323502, 20.0], [70.029198, 74.0], [79.5578, 14.0], [84.044998, 23.0], [87.055801, 45.0], [90.343903, 16.0], [96.008797, 167.0], [101.790604, 20.0], [107.046303, 15.0], [110.946602, 17.0], [111.055801, 67.0], [112.039703, 18.0], [113.0354, 119.0], [114.019402, 175.0], [120.2855, 16.0], [129.066498, 17.0], [131.046097, 106.0], [146.548706, 19.0], [154.429398, 16.0], [155.045898, 999.0], [155.056396, 23.0], [161.335403, 14.0], [173.056396, 913.0], [173.459793, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 84.0234 Da; putative annotation: N/A; putative formula: C3H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_10_HILICneg:scan:14299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341997", "EXTRACTSCAN": "20458", "SCANS": "20458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mdr-6920000000-fc3be882f265e082f2ac"}, "peaks": [[59.014, 999.0], [71.014603, 457.0], [89.024902, 869.0], [101.024696, 940.0], [131.035797, 450.0], [161.047302, 675.0], [167.696396, 463.0], [179.057098, 716.0], [221.067093, 878.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 755.4781 Da; putative annotation: N/A; putative formula: C35H69N3O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "934.534000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:729_SPC-WM_n:scan:4925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341998", "EXTRACTSCAN": "20459", "SCANS": "20459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-2903000100-533f8ae1cab574555874"}, "peaks": [[78.195503, 179.0], [89.023598, 780.0], [93.721001, 228.0], [101.023903, 568.0], [105.594902, 194.0], [106.6903, 195.0], [113.023598, 433.0], [119.034203, 381.0], [135.405807, 219.0], [143.033707, 350.0], [146.960602, 323.0], [161.045303, 243.0], [174.955002, 485.0], [179.054993, 266.0], [258.175201, 211.0], [305.041687, 999.0], [316.213593, 244.0], [476.073303, 301.0], [674.416016, 277.0], [770.947693, 265.0], [774.382812, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1414.6688 Da; putative annotation: N/A; putative formula: C59H106N4O34)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1593.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8504:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017341999", "EXTRACTSCAN": "20460", "SCANS": "20460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-2940060000-ca2e77046c95ed3bd414"}, "peaks": [[71.0158, 58.0], [83.016502, 57.0], [85.030602, 92.0], [89.024597, 173.0], [94.920998, 18.0], [97.031502, 43.0], [99.008698, 47.0], [101.024597, 194.0], [113.024902, 508.0], [119.034103, 230.0], [125.024101, 182.0], [128.500793, 19.0], [131.034698, 101.0], [141.020401, 23.0], [143.0354, 236.0], [149.045502, 29.0], [161.044403, 324.0], [163.058899, 50.0], [179.055893, 433.0], [180.060898, 36.0], [203.054504, 59.0], [205.070801, 21.0], [221.067398, 925.0], [222.076706, 27.0], [233.062897, 35.0], [263.078003, 44.0], [281.0867, 52.0], [289.089386, 34.0], [361.129211, 18.0], [383.118896, 124.0], [399.072601, 19.0], [415.226807, 19.0], [425.130402, 27.0], [467.570404, 31.0], [753.420898, 32.0], [897.467224, 38.0], [899.460327, 58.0], [900.465515, 34.0], [915.450012, 20.0], [1043.516968, 28.0], [1061.503174, 38.0], [1078.522339, 25.0], [1223.576416, 30.0], [1367.606079, 25.0], [1385.625732, 26.0], [1538.026367, 28.0], [1547.668823, 999.0], [1548.679932, 458.0], [1549.696777, 188.0], [1550.725708, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 179.0529 Da; putative annotation: N/A; putative formula: C6H14NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_24:scan:14698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342000", "EXTRACTSCAN": "20461", "SCANS": "20461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0910000000-438773c5606e95c2aef7"}, "peaks": [[109.962502, 51.0], [113.024498, 237.0], [113.026199, 391.0], [119.037003, 335.0], [120.041199, 999.0], [162.050507, 566.0], [189.267197, 51.0], [225.204193, 51.0], [241.108994, 474.0], [282.822388, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 143.0739 Da; putative annotation: N/A; putative formula: C10H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_13_T10_NEG:scan:2783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342001", "EXTRACTSCAN": "20462", "SCANS": "20462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-9500000000-557c466abb8ba3aad8c7"}, "peaks": [[59.012901, 236.0], [59.013302, 245.0], [59.013802, 178.0], [71.011803, 163.0], [71.012299, 471.0], [71.012901, 808.0], [71.013496, 999.0], [71.014, 740.0], [71.014603, 409.0], [78.957703, 248.0], [78.958397, 522.0], [78.959099, 563.0], [78.959702, 370.0], [82.028099, 163.0], [82.028801, 308.0], [82.029503, 573.0], [82.030197, 473.0], [82.030899, 238.0], [88.040398, 178.0], [88.041199, 164.0], [89.023201, 388.0], [89.024002, 651.0], [89.024803, 695.0], [89.025497, 441.0], [89.026299, 200.0], [101.023697, 165.0], [101.024696, 175.0], [112.850998, 166.0], [114.053101, 231.0], [114.054298, 480.0], [114.055397, 739.0], [114.056602, 710.0], [114.0578, 435.0], [114.058899, 179.0], [119.0345, 185.0], [171.590607, 160.0], [175.006607, 174.0], [179.040497, 180.0], [179.042694, 436.0], [179.044998, 716.0], [179.047302, 741.0], [179.049606, 481.0], [179.051804, 232.0], [207.073898, 191.0], [207.076706, 236.0], [207.079498, 210.0], [320.512512, 166.0], [322.134888, 176.0], [322.140411, 220.0], [322.145905, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 288.1935 Da; putative annotation: N/A; putative formula: C15H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:1436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342002", "EXTRACTSCAN": "20463", "SCANS": "20463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9302700000-d3639dd509e4d477b03a"}, "peaks": [[50.051201, 12.0], [55.0182, 38.0], [57.033901, 15.0], [57.396702, 11.0], [57.977699, 12.0], [58.005402, 27.0], [59.013199, 299.0], [61.9879, 37.0], [66.870499, 10.0], [71.013397, 311.0], [72.992599, 30.0], [73.029099, 73.0], [83.013702, 71.0], [85.029099, 127.0], [87.008301, 36.0], [89.024399, 88.0], [92.947304, 12.0], [97.029297, 20.0], [99.008797, 38.0], [101.024399, 266.0], [111.008698, 32.0], [113.024803, 67.0], [113.585503, 12.0], [131.035202, 83.0], [149.045593, 25.0], [161.045593, 19.0], [219.764008, 15.0], [233.066803, 17.0], [272.026886, 14.0], [305.196808, 283.0], [434.079315, 24.0], [437.239288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 284.1057 Da; putative annotation: N/A; putative formula: C18H20O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342003", "EXTRACTSCAN": "20464", "SCANS": "20464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mi-7910000000-2366b5186d5742392a1c"}, "peaks": [[59.012901, 530.0], [60.722198, 212.0], [71.012802, 292.0], [72.992104, 746.0], [73.028397, 925.0], [75.007698, 324.0], [81.0336, 252.0], [83.012901, 399.0], [85.028503, 339.0], [87.007797, 461.0], [87.044197, 284.0], [88.013702, 213.0], [92.188301, 198.0], [95.048897, 293.0], [97.028603, 421.0], [99.007797, 543.0], [101.023499, 503.0], [109.1091, 196.0], [111.007896, 341.0], [111.044296, 451.0], [113.059502, 302.0], [115.038902, 237.0], [115.9198, 560.0], [116.235001, 205.0], [116.927696, 999.0], [121.064598, 349.0], [123.043999, 409.0], [125.023499, 258.0], [141.055801, 330.0], [141.528, 231.0], [147.947205, 205.0], [151.038696, 255.0], [151.074799, 272.0], [153.055099, 422.0], [157.050293, 262.0], [160.841507, 462.0], [175.110901, 221.0], [179.071899, 234.0], [179.548599, 205.0], [215.103699, 253.0], [221.081207, 234.0], [225.955597, 357.0], [257.118011, 323.0], [264.059601, 227.0], [301.107788, 237.0], [382.930511, 213.0], [625.254578, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 141.9988 Da; putative annotation: N/A; putative formula: H-2N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC03_Hilic_neg:scan:2666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342004", "EXTRACTSCAN": "20465", "SCANS": "20465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1920000000-7b4d7fcd0c645fa33880"}, "peaks": [[61.984402, 69.0], [61.989101, 346.0], [79.954803, 275.0], [113.0718, 140.0], [126.068802, 246.0], [153.066803, 244.0], [154.9422, 55.0], [154.949707, 219.0], [156.944199, 165.0], [166.054504, 509.0], [167.0569, 227.0], [169.131302, 999.0], [170.085297, 57.0], [170.098007, 343.0], [213.124695, 417.0], [218.892303, 195.0], [238.895798, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 180.0461 Da; putative annotation: N/A; putative formula: C6H12O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097071_n:scan:866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342005", "EXTRACTSCAN": "20466", "SCANS": "20466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-9353000000-dbf340b0aee26781dac0"}, "peaks": [[50.9869, 173.0], [57.1376, 201.0], [59.012402, 526.0], [63.281898, 201.0], [71.012497, 553.0], [79.0037, 207.0], [85.805603, 244.0], [89.022903, 999.0], [99.007103, 265.0], [101.023003, 226.0], [125.023102, 427.0], [126.640503, 233.0], [145.665604, 215.0], [168.041702, 250.0], [220.466202, 238.0], [269.018005, 836.0], [288.156494, 285.0], [293.089386, 524.0], [331.118011, 547.0], [343.118805, 685.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 264.2458 Da; putative annotation: N/A; putative formula: C18H32O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_07-02:scan:2171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342006", "EXTRACTSCAN": "20467", "SCANS": "20467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920100000-f230fdf9ba3e58211cdd"}, "peaks": [[50.082699, 15.0], [54.5326, 11.0], [55.018398, 14.0], [57.277199, 12.0], [70.658501, 13.0], [72.256302, 15.0], [76.906303, 12.0], [91.055099, 53.0], [107.017197, 27.0], [107.588402, 14.0], [111.8601, 15.0], [133.418198, 17.0], [139.112701, 15.0], [141.128693, 73.0], [147.045303, 270.0], [148.048401, 40.0], [149.060898, 36.0], [151.039703, 15.0], [155.947998, 16.0], [156.069702, 15.0], [157.342194, 14.0], [157.828003, 17.0], [164.071793, 999.0], [165.075104, 111.0], [166.123703, 41.0], [175.112595, 13.0], [175.203598, 14.0], [175.362198, 14.0], [175.866806, 18.0], [197.264206, 17.0], [213.561401, 16.0], [225.007706, 141.0], [226.009705, 14.0], [231.144806, 14.0], [242.793304, 19.0], [262.835205, 13.0], [272.753693, 13.0], [278.248901, 77.0], [278.610687, 18.0], [279.252594, 25.0], [280.265015, 27.0], [281.268188, 17.0], [296.259796, 21.0], [298.275299, 33.0], [298.856598, 14.0], [307.641113, 18.0], [314.367188, 14.0], [357.733307, 17.0], [446.327209, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 104.0632 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342007", "EXTRACTSCAN": "20468", "SCANS": "20468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8900100000-7b48b7c6493d0819c35c"}, "peaks": [[57.033699, 253.0], [59.012798, 791.0], [69.0336, 194.0], [71.012901, 391.0], [72.992104, 854.0], [73.028397, 798.0], [75.007599, 582.0], [81.033699, 165.0], [83.012802, 225.0], [85.028503, 570.0], [87.007797, 590.0], [87.044403, 212.0], [89.0233, 261.0], [95.049103, 193.0], [97.028503, 369.0], [99.007896, 235.0], [99.044403, 333.0], [101.023399, 337.0], [107.049301, 290.0], [109.028603, 275.0], [109.065002, 242.0], [111.044296, 405.0], [113.023598, 434.0], [113.0597, 190.0], [115.039001, 293.0], [121.064903, 200.0], [123.044601, 333.0], [123.081299, 233.0], [125.023804, 217.0], [125.059998, 194.0], [127.039398, 320.0], [129.018906, 195.0], [131.035095, 171.0], [135.044693, 161.0], [135.080597, 194.0], [137.060104, 406.0], [139.038895, 234.0], [139.075806, 207.0], [141.054794, 241.0], [143.035294, 171.0], [149.060303, 227.0], [149.095795, 160.0], [151.076096, 157.0], [153.054901, 162.0], [161.059494, 197.0], [179.070602, 158.0], [181.086304, 216.0], [220.773499, 574.0], [409.153015, 273.0], [445.165192, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 692.3106 Da; putative annotation: N/A; putative formula: C42H48N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342008", "EXTRACTSCAN": "20469", "SCANS": "20469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2s-9600000210-1f5ea57dad477d333a06"}, "peaks": [[55.017502, 152.0], [58.0047, 79.0], [59.012501, 248.0], [69.033096, 73.0], [69.263, 97.0], [71.012497, 880.0], [72.991898, 72.0], [73.028198, 469.0], [79.0177, 192.0], [83.012497, 556.0], [85.028198, 483.0], [89.023102, 999.0], [95.012497, 172.0], [97.028198, 357.0], [99.0075, 786.0], [101.023102, 597.0], [109.028397, 110.0], [113.023201, 956.0], [115.038803, 248.0], [116.9272, 184.0], [117.054604, 69.0], [124.0158, 109.0], [125.0233, 485.0], [139.038605, 133.0], [141.054199, 67.0], [142.026093, 101.0], [143.034195, 317.0], [157.049698, 235.0], [161.0448, 399.0], [175.060303, 319.0], [201.076508, 74.0], [219.087601, 204.0], [235.0811, 92.0], [249.096893, 95.0], [481.194, 69.0], [495.202393, 60.0], [539.235474, 89.0], [557.244812, 64.0], [599.25, 66.0], [617.263428, 83.0], [631.2771, 89.0], [673.289612, 110.0], [687.3078, 96.0], [715.306519, 350.0], [729.317383, 396.0], [747.321594, 169.0], [775.327393, 298.0], [789.338013, 56.0], [807.348022, 504.0], [853.355713, 707.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 244.0786 Da; putative annotation: N/A; putative formula: C12H12N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_M10_S2_W1:scan:1280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342009", "EXTRACTSCAN": "20470", "SCANS": "20470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-307ced2f56c08c613126"}, "peaks": [[55.020302, 13.0], [59.013901, 13.0], [99.0467, 24.0], [111.009804, 10.0], [113.060799, 30.0], [125.0252, 82.0], [127.0401, 38.0], [137.059998, 17.0], [139.039597, 86.0], [155.035202, 16.0], [155.067902, 17.0], [157.050705, 22.0], [181.050598, 79.0], [199.061096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 251.0498 Da; putative annotation: N/A; putative formula: C15H10NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:3552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342010", "EXTRACTSCAN": "20471", "SCANS": "20471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0912000000-d4f297ab18fd5ba324a7"}, "peaks": [[72.007698, 17.0], [135.029205, 26.0], [137.033798, 13.0], [147.043198, 100.0], [164.069794, 999.0], [165.073196, 25.0], [246.073196, 106.0], [267.071808, 47.0], [268.076904, 17.0], [351.13031, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380917-01!5,7-dihydroxy-2-(2-methylpropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 358.1268 Da; putative annotation: N/A; putative formula: C19H23N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_GA4_01_3295:scan:224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342011", "EXTRACTSCAN": "20472", "SCANS": "20472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0079000000-e3887203103e792a286c"}, "peaks": [[191.028503, 15.0], [195.066299, 15.0], [204.041901, 38.0], [219.101196, 17.0], [247.094894, 156.0], [257.087311, 24.0], [275.091797, 655.0], [287.086212, 23.0], [305.105286, 15.0], [393.732788, 24.0], [395.13559, 999.0], [396.143707, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 190.0111 Da; putative annotation: N/A; putative formula: C6H6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342012", "EXTRACTSCAN": "20473", "SCANS": "20473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-6900000000-2f710771bcec1e6d0eb3"}, "peaks": [[59.013599, 341.0], [71.013702, 132.0], [73.029198, 27.0], [89.0243, 989.0], [89.028801, 17.0], [97.029297, 33.0], [99.008598, 40.0], [101.0243, 67.0], [117.011002, 43.0], [117.019302, 999.0], [135.0298, 138.0], [143.035202, 27.0], [144.981003, 96.0], [146.228607, 27.0], [161.009201, 196.0], [161.045502, 149.0], [179.056396, 78.0], [187.109299, 49.0], [189.003799, 287.0], [215.324402, 26.0], [221.066803, 33.0], [284.843994, 27.0], [383.120789, 41.0], [387.468201, 27.0], [454.749908, 27.0], [562.401917, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 142.0789 Da; putative annotation: N/A; putative formula: C11H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_062:scan:2240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342013", "EXTRACTSCAN": "20474", "SCANS": "20474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9432000000-eca0a6b1bce7d905f036"}, "peaks": [[51.438499, 233.0], [57.033501, 665.0], [59.012798, 999.0], [71.012604, 329.0], [72.992104, 414.0], [73.028801, 391.0], [83.048698, 251.0], [85.028603, 458.0], [87.008202, 518.0], [97.028397, 289.0], [109.064102, 258.0], [111.044701, 303.0], [125.059502, 255.0], [147.081406, 253.0], [149.0961, 283.0], [159.079895, 278.0], [163.076004, 291.0], [175.112503, 283.0], [201.129395, 363.0], [219.104004, 292.0], [229.161194, 324.0], [273.14801, 350.0], [291.155701, 282.0], [335.140991, 446.0], [379.139709, 888.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 324.1059 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_45:scan:1046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342014", "EXTRACTSCAN": "20475", "SCANS": "20475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0809380000-890aa00c93641dfdbe2f"}, "peaks": [[119.038803, 530.0], [143.038605, 339.0], [161.038803, 244.0], [161.0448, 305.0], [161.046799, 999.0], [161.050903, 308.0], [179.053497, 183.0], [179.059906, 148.0], [179.059906, 244.0], [198.439301, 38.0], [280.893707, 95.0], [281.09079, 255.0], [341.084686, 365.0], [341.093506, 298.0], [341.108185, 384.0], [341.108185, 484.0], [342.1185, 191.0], [382.90979, 138.0], [383.121307, 252.0], [383.12439, 45.0], [383.12439, 439.0], [383.130615, 282.0], [383.373291, 183.0], [384.114105, 282.0], [384.1297, 286.0], [387.037811, 43.0], [425.126007, 317.0], [425.129303, 351.0], [425.132507, 107.0], [443.136108, 422.0], [492.098511, 198.0], [493.936707, 38.0], [503.165009, 191.0], [509.095612, 252.0], [515.281128, 339.0], [515.501099, 95.0], [545.142273, 248.0], [545.157227, 271.0], [545.157227, 282.0], [545.171997, 81.0], [545.171997, 126.0], [545.171997, 210.0], [545.171997, 336.0], [545.171997, 351.0], [545.179382, 229.0], [546.170471, 343.0], [546.177917, 43.0], [587.182922, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DIHYDROXYMANDELIC ACID (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:2117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342015", "EXTRACTSCAN": "20476", "SCANS": "20476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0900000000-26e907aad3dc35d49975"}, "peaks": [[103.850502, 14.0], [137.023407, 83.0], [139.038895, 999.0], [140.042603, 28.0], [148.743195, 21.0], [148.754395, 30.0], [159.028595, 34.0], [163.038895, 105.0], [165.018097, 861.0], [166.021393, 26.0], [173.537003, 158.0], [183.028595, 271.0], [193.049698, 29.0], [207.0289, 139.0], [238.3134, 25.0], [280.981995, 29.0], [327.071014, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380917-01!5,7-dihydroxy-2-(2-methylpropyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342016", "EXTRACTSCAN": "20477", "SCANS": "20477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0197000000-45ddbc6b13c4e7b1e448"}, "peaks": [[60.221401, 17.0], [64.539398, 15.0], [70.144897, 15.0], [101.336899, 17.0], [138.433899, 23.0], [139.993698, 22.0], [140.076096, 16.0], [146.938095, 18.0], [163.392197, 19.0], [165.534607, 20.0], [190.927704, 21.0], [204.041794, 25.0], [247.097107, 166.0], [275.092499, 999.0], [300.028107, 42.0], [301.0354, 342.0], [304.484711, 20.0], [305.102997, 40.0], [395.134308, 543.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384669-01![7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 2.3293 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S086:scan:23603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342017", "EXTRACTSCAN": "20478", "SCANS": "20478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-f9988100354d57365148"}, "peaks": [[144.104904, 127.0], [167.1073, 273.0], [300.144104, 122.0], [311.153992, 278.0], [311.258209, 187.0], [315.170013, 251.0], [331.184113, 257.0], [353.234497, 890.0], [354.230011, 67.0], [356.197113, 200.0], [357.138306, 267.0], [357.169586, 999.0], [357.259613, 233.0], [359.163391, 399.0], [359.186401, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 295.1575 Da; putative annotation: N/A; putative formula: C19H21NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:6038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342018", "EXTRACTSCAN": "20479", "SCANS": "20479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9152000000-f748a040d3c97ba3116b"}, "peaks": [[57.225201, 97.0], [59.012402, 469.0], [62.645, 106.0], [70.602997, 112.0], [71.012299, 271.0], [71.6922, 114.0], [75.007301, 148.0], [85.027901, 476.0], [89.023102, 141.0], [91.807404, 126.0], [99.007401, 254.0], [113.023201, 353.0], [181.517303, 125.0], [259.680389, 129.0], [296.129303, 232.0], [297.136597, 999.0], [312.160706, 261.0], [328.464294, 139.0], [352.699097, 137.0], [368.145996, 129.0], [488.190796, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 562.1227 Da; putative annotation: N/A; putative formula: C21H30N4O8S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1065.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_33_HILICneg:scan:13927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342019", "EXTRACTSCAN": "20480", "SCANS": "20480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2321090000-5c22a093eb9c8f5bc6e4"}, "peaks": [[77.455299, 52.0], [87.008904, 65.0], [87.181999, 50.0], [89.025101, 92.0], [101.024803, 63.0], [126.2817, 48.0], [128.973297, 58.0], [161.045898, 67.0], [179.056702, 171.0], [221.067307, 183.0], [279.026489, 146.0], [349.291992, 53.0], [366.448212, 49.0], [393.169891, 47.0], [413.67981, 50.0], [503.158203, 124.0], [561.119629, 999.0], [655.613708, 47.0], [978.742188, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:3 (delta mass: 332.2681 Da; putative annotation: N/A; putative formula: C17H36N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "891.741000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_E_Hilic_Neg:scan:3555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342020", "EXTRACTSCAN": "20481", "SCANS": "20481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-0790040010-48b37267062b2c8405de"}, "peaks": [[98.007202, 34.0], [109.911301, 32.0], [110.111, 35.0], [111.188202, 44.0], [126.289902, 43.0], [139.144501, 42.0], [150.791595, 45.0], [153.0746, 51.0], [155.085602, 52.0], [156.704193, 45.0], [165.477905, 47.0], [173.400604, 246.0], [173.410004, 421.0], [196.724701, 45.0], [210.584305, 60.0], [232.2659, 51.0], [246.112396, 53.0], [277.216705, 78.0], [279.231415, 999.0], [281.247101, 93.0], [297.242004, 120.0], [535.351379, 54.0], [559.470886, 624.0], [597.491577, 76.0], [619.893921, 77.0], [891.729126, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 602.5336 Da; putative annotation: N/A; putative formula: C30H62N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.556000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_6_NEG_C18:scan:11434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342021", "EXTRACTSCAN": "20482", "SCANS": "20482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1190000000-78006421ec4c571201e7"}, "peaks": [[78.9589, 482.0], [96.969597, 141.0], [110.985603, 21.0], [114.740799, 15.0], [131.997192, 15.0], [134.985703, 21.0], [152.996094, 369.0], [154.0, 20.0], [155.001007, 20.0], [178.291199, 19.0], [218.744598, 14.0], [223.002594, 162.0], [225.199707, 13.0], [240.991302, 13.0], [241.013306, 692.0], [241.041397, 25.0], [242.016907, 69.0], [243.017395, 34.0], [259.024109, 61.0], [279.234711, 249.0], [280.23819, 162.0], [281.25, 792.0], [282.253906, 89.0], [283.266113, 999.0], [284.269287, 196.0], [284.30069, 26.0], [285.273895, 65.0], [297.0401, 65.0], [315.050812, 43.0], [335.686707, 17.0], [417.246613, 18.0], [419.259888, 125.0], [579.30542, 19.0], [581.312073, 39.0], [582.31897, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100903 D-(+)-Melezitose|Glc(alpha1-3)Fruf(beta2-1alpha)Glc|Melizitose|O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:5529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342022", "EXTRACTSCAN": "20483", "SCANS": "20483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w39-7807190000-d0dec3266c77c38cf475"}, "peaks": [[50.374298, 74.0], [53.300999, 82.0], [54.330002, 71.0], [56.599602, 70.0], [59.0131, 133.0], [71.013298, 395.0], [85.029198, 216.0], [85.488197, 78.0], [89.024101, 229.0], [101.024101, 253.0], [105.794197, 118.0], [113.024498, 277.0], [118.731903, 92.0], [119.034897, 116.0], [131.034805, 212.0], [161.0457, 424.0], [193.262894, 86.0], [319.80069, 103.0], [341.797485, 101.0], [355.909485, 103.0], [375.830688, 92.0], [383.11911, 960.0], [407.407898, 112.0], [443.1409, 121.0], [503.163086, 999.0], [539.138916, 665.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 160.9288 Da; putative annotation: N/A; putative formula: C2N3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC31:scan:591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342023", "EXTRACTSCAN": "20484", "SCANS": "20484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2592000000-76f8d23a060b45f1b1dd"}, "peaks": [[59.012199, 58.0], [71.012299, 101.0], [73.028, 71.0], [85.028, 67.0], [85.928398, 14.0], [89.022697, 23.0], [91.904503, 19.0], [97.027901, 27.0], [101.016998, 10.0], [101.023102, 161.0], [101.923599, 56.0], [102.931396, 36.0], [113.022797, 29.0], [115.038498, 15.0], [127.038696, 10.0], [131.034103, 13.0], [156.9664, 25.0], [161.044403, 12.0], [162.838501, 31.0], [163.060394, 318.0], [224.979904, 22.0], [225.989197, 27.0], [243.999496, 26.0], [254.021103, 49.0], [272.03479, 10.0], [297.135315, 999.0], [298.010986, 133.0], [342.00061, 340.0], [342.042297, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SEROTONIN (delta mass: 67.9977 Da; putative annotation: N/A; putative formula: C2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096872_n:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342024", "EXTRACTSCAN": "20485", "SCANS": "20485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2910000000-80e5f808abcae3b5e898"}, "peaks": [[54.837101, 25.0], [59.012299, 48.0], [60.8097, 24.0], [64.287003, 25.0], [71.048698, 45.0], [74.951202, 24.0], [82.515404, 29.0], [83.211098, 22.0], [92.7519, 25.0], [92.829903, 28.0], [93.4189, 24.0], [99.043198, 33.0], [109.064301, 31.0], [111.044197, 34.0], [113.022903, 87.0], [123.042099, 28.0], [125.059502, 34.0], [127.273003, 25.0], [129.090195, 30.0], [137.059692, 53.0], [146.960205, 62.0], [157.086594, 51.0], [159.181198, 27.0], [174.9561, 40.0], [175.096603, 999.0], [230.529694, 26.0], [243.051498, 87.0], [243.087494, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 112.0526 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098349_n:scan:166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342025", "EXTRACTSCAN": "20486", "SCANS": "20486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-7901000000-4215b6e8428dfbed62ee"}, "peaks": [[52.105301, 98.0], [56.0382, 103.0], [56.357101, 112.0], [59.012299, 195.0], [62.631001, 116.0], [71.012299, 513.0], [72.9916, 542.0], [73.028099, 348.0], [75.007401, 303.0], [78.957298, 150.0], [83.012398, 167.0], [85.028, 389.0], [87.0075, 220.0], [89.023201, 219.0], [96.958801, 999.0], [97.028099, 356.0], [101.023003, 332.0], [105.9086, 126.0], [107.605499, 120.0], [109.028, 153.0], [111.007202, 155.0], [111.018501, 181.0], [111.0439, 275.0], [113.023102, 379.0], [115.039101, 139.0], [115.704102, 129.0], [125.023003, 302.0], [127.039299, 271.0], [129.018005, 350.0], [139.001495, 157.0], [139.039398, 158.0], [141.017899, 154.0], [143.034195, 237.0], [146.960007, 320.0], [159.029007, 299.0], [169.011993, 228.0], [174.955704, 607.0], [185.008804, 126.0], [185.044601, 296.0], [201.039307, 356.0], [305.055115, 268.0], [305.089203, 752.0], [305.120697, 138.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 202.1 Da; putative annotation: N/A; putative formula: C6H14N6S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S74_neg_1:scan:1008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342026", "EXTRACTSCAN": "20487", "SCANS": "20487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c0a-6942000000-f93bf8a6eff2e53b9b49"}, "peaks": [[57.033798, 345.0], [59.012798, 956.0], [71.0131, 402.0], [72.992302, 439.0], [73.028603, 308.0], [79.956497, 316.0], [80.964302, 674.0], [85.028603, 633.0], [87.007896, 698.0], [96.959099, 999.0], [97.028702, 370.0], [99.044197, 500.0], [107.049599, 283.0], [109.065598, 367.0], [111.044296, 985.0], [113.023697, 388.0], [121.065102, 455.0], [123.044502, 654.0], [123.081299, 310.0], [125.060204, 454.0], [126.904999, 297.0], [135.044296, 309.0], [137.059601, 728.0], [138.055496, 308.0], [139.039398, 365.0], [139.076004, 369.0], [149.060196, 404.0], [151.076096, 308.0], [163.076401, 367.0], [165.054596, 285.0], [175.077194, 400.0], [179.071594, 415.0], [189.092407, 454.0], [191.107605, 306.0], [203.1073, 369.0], [205.087494, 415.0], [215.108398, 447.0], [217.123398, 292.0], [219.103104, 357.0], [241.123901, 500.0], [259.135406, 708.0], [275.130005, 404.0], [277.145508, 319.0], [285.114594, 429.0], [285.149902, 341.0], [303.124908, 699.0], [303.161102, 347.0], [319.15799, 282.0], [321.097595, 363.0], [321.135406, 711.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 791.6588 Da; putative annotation: N/A; putative formula: C55H85NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "970.715000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342027", "EXTRACTSCAN": "20488", "SCANS": "20488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-3910000000-b9482a4dd3be3633070d"}, "peaks": [[85.028297, 166.0], [87.0075, 74.0], [89.023399, 943.0], [92.806999, 67.0], [95.012703, 147.0], [97.028297, 85.0], [100.932602, 379.0], [101.023399, 999.0], [101.5867, 60.0], [113.023201, 791.0], [115.919502, 392.0], [118.008301, 57.0], [119.0336, 287.0], [131.033493, 85.0], [143.0336, 211.0], [158.975403, 313.0], [161.044601, 237.0], [179.053497, 133.0], [182.199097, 59.0], [212.297806, 554.0], [242.838593, 65.0], [305.052185, 127.0], [327.713898, 66.0], [365.340912, 97.0], [390.372498, 99.0], [646.615173, 297.0], [688.089722, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 393.1462 Da; putative annotation: N/A; putative formula: C20H31NO-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342028", "EXTRACTSCAN": "20489", "SCANS": "20489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-5900000000-fd6588db4d2174701a42"}, "peaks": [[59.013599, 167.0], [63.3438, 62.0], [71.013802, 315.0], [72.992798, 104.0], [75.008301, 77.0], [79.957703, 73.0], [85.029999, 379.0], [94.749397, 77.0], [106.296204, 73.0], [113.025101, 128.0], [145.062805, 130.0], [158.0383, 381.0], [169.066895, 999.0], [170.071106, 109.0], [193.036102, 289.0], [281.1362, 68.0], [300.061188, 101.0], [497.045502, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 240.1722 Da; putative annotation: N/A; putative formula: C14H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:7329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342029", "EXTRACTSCAN": "20490", "SCANS": "20490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-9530000000-5e193b8980a60bdf569f"}, "peaks": [[57.033199, 165.0], [57.706501, 181.0], [58.765099, 176.0], [59.012402, 659.0], [70.297401, 166.0], [71.012299, 403.0], [72.9916, 227.0], [75.007401, 313.0], [82.252403, 185.0], [85.028099, 623.0], [85.257103, 169.0], [92.656403, 195.0], [99.007599, 252.0], [113.022797, 876.0], [168.988693, 227.0], [195.175293, 999.0], [239.880997, 196.0], [257.177185, 862.0], [257.210693, 204.0], [316.712891, 191.0], [430.432098, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 466.1343 Da; putative annotation: N/A; putative formula: C30H27O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep1:scan:295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342030", "EXTRACTSCAN": "20491", "SCANS": "20491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wml-8933000000-e7c26b7266137d9977ed"}, "peaks": [[51.3596, 132.0], [52.2705, 135.0], [59.013, 223.0], [60.776402, 132.0], [69.807701, 132.0], [71.013199, 236.0], [72.992203, 191.0], [84.391602, 131.0], [85.028503, 202.0], [87.007698, 226.0], [88.8339, 118.0], [89.023399, 189.0], [96.959099, 235.0], [103.939697, 154.0], [113.023903, 632.0], [115.002403, 193.0], [125.131699, 152.0], [129.018799, 190.0], [145.672501, 128.0], [150.973495, 123.0], [185.009094, 198.0], [193.035202, 783.0], [217.611893, 291.0], [217.625702, 686.0], [303.347992, 126.0], [303.36499, 999.0], [554.616028, 150.0], [607.090515, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione (delta mass: 137.1585 Da; putative annotation: N/A; putative formula: C10H19NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342031", "EXTRACTSCAN": "20492", "SCANS": "20492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02nm-2900000000-fd6a35a1bb7fd1d9b998"}, "peaks": [[74.0308, 566.0], [82.0681, 677.0], [93.034897, 747.0], [96.026299, 234.0], [105.037598, 123.0], [117.032898, 969.0], [124.017502, 999.0], [138.079605, 141.0], [139.042801, 987.0], [143.117996, 678.0], [148.0177, 909.0], [149.993698, 146.0], [150.998398, 73.0], [163.039093, 840.0], [181.051407, 563.0], [192.002502, 414.0], [195.148605, 459.0], [199.115494, 84.0], [257.20459, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 57.021 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342032", "EXTRACTSCAN": "20493", "SCANS": "20493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-1900000000-c9209bcbd598acee93b4"}, "peaks": [[70.0298, 19.0], [71.013901, 38.0], [72.017303, 19.0], [72.045601, 20.0], [73.029602, 55.0], [74.025002, 469.0], [74.033096, 31.0], [84.045998, 18.0], [85.030098, 20.0], [88.049202, 33.0], [98.025497, 67.0], [98.061996, 11.0], [99.009697, 83.0], [99.045998, 18.0], [100.013199, 52.0], [100.0495, 32.0], [101.025398, 566.0], [102.028702, 518.0], [111.046501, 21.0], [112.049797, 60.0], [113.025703, 39.0], [114.028801, 50.0], [115.041298, 11.0], [116.0364, 732.0], [126.056, 35.0], [131.035294, 176.0], [132.038696, 282.0], [140.0354, 59.0], [145.014008, 613.0], [146.017395, 999.0], [156.037903, 11.0], [174.046494, 10.0], [236.049301, 119.0], [236.076996, 79.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 324.105 Da; putative annotation: N/A; putative formula: C12H20O10)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342033", "EXTRACTSCAN": "20494", "SCANS": "20494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-2940000000-a3fcb74e9bc98c2382b7"}, "peaks": [[57.434299, 39.0], [59.0126, 132.0], [61.9869, 72.0], [65.446198, 33.0], [71.012497, 193.0], [73.027802, 28.0], [75.132301, 38.0], [83.012199, 32.0], [85.028, 64.0], [89.023003, 150.0], [99.007103, 33.0], [101.022903, 187.0], [109.028, 84.0], [111.007301, 35.0], [113.023201, 81.0], [119.032997, 51.0], [121.028099, 116.0], [135.0439, 80.0], [137.022903, 33.0], [137.994095, 29.0], [149.022995, 34.0], [150.031097, 108.0], [151.038803, 258.0], [153.054504, 255.0], [161.023499, 72.0], [161.044907, 35.0], [161.059494, 42.0], [165.053299, 35.0], [179.033493, 48.0], [181.013199, 40.0], [182.020996, 98.0], [183.028, 30.0], [193.050705, 30.0], [196.037003, 98.0], [197.044601, 999.0], [197.062897, 40.0], [211.060898, 127.0], [224.032196, 98.0], [229.706207, 33.0], [239.055496, 684.0], [239.079895, 39.0], [240.061203, 32.0], [255.065308, 191.0], [269.066711, 78.0], [271.097504, 40.0], [284.053101, 35.0], [297.076904, 32.0], [299.077515, 189.0], [359.077209, 46.0], [401.10849, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piperolactam A (delta mass: 29.9434 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079601:100324_neg_micropoll_21:scan:2069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342034", "EXTRACTSCAN": "20495", "SCANS": "20495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wpi-0090000000-200724e019c53a4e9fe9"}, "peaks": [[184.029099, 26.0], [205.792603, 40.0], [208.0233, 120.0], [221.737198, 161.0], [225.916794, 82.0], [230.198395, 629.0], [232.200394, 59.0], [234.549103, 29.0], [237.000793, 113.0], [238.115997, 56.0], [245.880707, 49.0], [249.286194, 39.0], [250.030807, 999.0], [250.910904, 180.0], [259.382385, 38.0], [263.323212, 105.0], [264.069611, 840.0], [265.033112, 707.0], [266.214905, 38.0], [276.206299, 53.0], [276.881012, 36.0], [278.078705, 145.0], [278.992798, 510.0], [280.54071, 43.0], [294.107605, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 174.0528 Da; putative annotation: N/A; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_44LM_BESC-388-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run169:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342035", "EXTRACTSCAN": "20496", "SCANS": "20496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1924000000-cf6f82ebbf48bf61d32e"}, "peaks": [[71.013802, 87.0], [73.029503, 14.0], [85.029602, 12.0], [89.024399, 256.0], [101.024498, 94.0], [113.024498, 102.0], [117.019402, 43.0], [119.035103, 165.0], [127.0401, 35.0], [131.035004, 23.0], [143.035095, 64.0], [145.050903, 13.0], [149.0457, 26.0], [161.0457, 136.0], [173.045395, 23.0], [173.501297, 27.0], [179.049194, 15.0], [179.056198, 999.0], [202.078796, 235.0], [225.062103, 13.0], [277.092499, 13.0], [289.092987, 147.0], [307.103607, 241.0], [353.066803, 28.0], [353.108887, 650.0], [353.146698, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 82.9289 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301370_JF_TREC_SW_SPE_DOM_RSC_LSI_01_PPL_Blank_Neg:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342036", "EXTRACTSCAN": "20497", "SCANS": "20497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aos-9630000000-c3f8363a0c4f7b45d672"}, "peaks": [[59.009499, 33.0], [59.012798, 999.0], [80.951599, 20.0], [99.924797, 474.0], [100.932701, 40.0], [115.9198, 309.0], [116.927597, 330.0], [119.976601, 22.0], [141.936096, 32.0], [142.943405, 47.0], [155.950195, 22.0], [157.966904, 32.0], [158.938705, 65.0], [161.961502, 36.0], [174.933594, 27.0], [183.982697, 25.0], [199.977707, 167.0], [201.957703, 75.0], [203.972504, 58.0], [213.994003, 65.0], [223.441803, 33.0], [232.0047, 206.0], [256.004486, 33.0], [274.014587, 187.0], [316.025085, 32.0], [349.082092, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 318.1263 Da; putative annotation: N/A; putative formula: C14H18N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:1136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342037", "EXTRACTSCAN": "20498", "SCANS": "20498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1009-9651500000-da4d5fcdcf4d77305269"}, "peaks": [[56.799599, 115.0], [57.033001, 146.0], [59.012402, 796.0], [60.444901, 110.0], [71.012299, 502.0], [78.957603, 122.0], [83.012497, 157.0], [85.027901, 315.0], [89.023201, 639.0], [90.481598, 126.0], [91.478798, 130.0], [95.048599, 142.0], [96.958603, 161.0], [97.028198, 195.0], [99.007401, 154.0], [99.043999, 203.0], [101.023201, 610.0], [113.0233, 329.0], [115.038696, 280.0], [119.033699, 170.0], [123.043602, 249.0], [135.043793, 126.0], [143.034103, 158.0], [149.059998, 177.0], [150.714493, 127.0], [153.054993, 191.0], [161.045395, 304.0], [201.326294, 137.0], [205.051102, 192.0], [209.079407, 710.0], [213.513, 144.0], [219.104507, 146.0], [228.488403, 138.0], [235.224304, 145.0], [243.054596, 236.0], [247.094894, 146.0], [271.0495, 162.0], [299.041687, 128.0], [315.144501, 131.0], [319.176605, 659.0], [400.908508, 182.0], [416.123413, 190.0], [419.150787, 636.0], [449.154907, 171.0], [451.217712, 999.0], [480.616913, 170.0], [497.228088, 182.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of GLUCURONIC ACID (delta mass: 150.0317 Da; putative annotation: \"\"2,4,6-Trihydroxyacetophenone\"\"; putative formula: C8H6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:2464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342038", "EXTRACTSCAN": "20499", "SCANS": "20499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-4900000000-3c681fe05f0924c930f2"}, "peaks": [[50.9594, 32.0], [52.528, 36.0], [57.033001, 42.0], [59.012501, 303.0], [71.012497, 264.0], [71.061501, 39.0], [72.991798, 71.0], [75.007301, 148.0], [85.028099, 372.0], [87.007103, 68.0], [88.4496, 42.0], [89.023003, 59.0], [95.012497, 87.0], [99.007202, 106.0], [113.023102, 224.0], [113.9123, 44.0], [117.017998, 58.0], [117.736298, 44.0], [123.043701, 492.0], [124.748001, 42.0], [129.018005, 57.0], [149.059601, 578.0], [162.423401, 45.0], [165.041306, 51.0], [167.033905, 999.0], [167.070206, 369.0], [195.5065, 44.0], [263.092499, 98.0], [293.06839, 52.0], [343.104095, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 108.0575 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_F11:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342039", "EXTRACTSCAN": "20500", "SCANS": "20500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9520000000-fb2b0b578666bcede753"}, "peaks": [[53.517101, 181.0], [54.0196, 191.0], [59.013302, 999.0], [64.222702, 191.0], [71.013603, 407.0], [73.028603, 210.0], [77.446297, 207.0], [83.014198, 403.0], [85.029198, 303.0], [87.956001, 213.0], [99.044899, 274.0], [123.804703, 207.0], [125.060699, 276.0], [125.4683, 224.0], [151.972107, 205.0], [157.087494, 571.0], [160.572601, 267.0], [197.083298, 249.0], [215.1306, 299.0], [238.9216, 228.0], [241.1082, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 776.449 Da; putative annotation: Rubelloside A; putative formula: C42H64O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.495000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342040", "EXTRACTSCAN": "20501", "SCANS": "20501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikj-9715000000-71f8fd28786838966c52"}, "peaks": [[66.903397, 336.0], [71.0131, 681.0], [76.508904, 418.0], [78.917999, 402.0], [85.027901, 356.0], [89.023499, 999.0], [90.280098, 393.0], [101.023399, 758.0], [113.023697, 851.0], [126.111099, 350.0], [142.026505, 398.0], [161.044998, 673.0], [296.033295, 503.0], [303.133209, 642.0], [306.701508, 358.0], [317.992493, 398.0], [346.921387, 406.0], [349.847504, 421.0], [408.950012, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 117.969 Da; putative annotation: N/A; putative formula: C6H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_37_Top10_NEG:scan:3733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342041", "EXTRACTSCAN": "20502", "SCANS": "20502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8910000000-e8a5072ca32e8d8503b9"}, "peaks": [[71.013496, 91.0], [71.014099, 78.0], [72.992699, 113.0], [72.993301, 112.0], [75.007103, 144.0], [75.007698, 308.0], [75.0084, 486.0], [75.009003, 510.0], [75.009598, 337.0], [75.010201, 166.0], [76.968803, 143.0], [76.969498, 242.0], [76.9701, 302.0], [76.970703, 224.0], [76.971397, 126.0], [85.029297, 85.0], [87.007004, 146.0], [87.007797, 308.0], [87.008499, 483.0], [87.0093, 499.0], [87.010101, 327.0], [87.010803, 161.0], [94.979797, 133.0], [94.980698, 189.0], [94.981598, 164.0], [94.982399, 99.0], [135.025497, 122.0], [135.026993, 405.0], [135.028503, 728.0], [135.029999, 999.0], [135.031494, 830.0], [135.033005, 498.0], [135.0345, 192.0], [137.025604, 84.0], [176.982101, 103.0], [176.984299, 177.0], [176.986496, 216.0], [176.9888, 160.0], [176.990997, 91.0], [177.035995, 151.0], [177.038193, 278.0], [177.040405, 392.0], [177.042694, 337.0], [177.044907, 204.0], [177.047104, 83.0], [295.002197, 88.0], [295.006989, 178.0], [295.01181, 270.0], [295.016602, 261.0], [295.021393, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 463.2292 Da; putative annotation: N/A; putative formula: C19H29N9O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_27:scan:31131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342042", "EXTRACTSCAN": "20503", "SCANS": "20503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0100190000-37fc71291eb419eff584"}, "peaks": [[151.039993, 449.0], [447.270294, 340.0], [448.305786, 273.0], [541.276428, 314.0], [568.266602, 292.0], [584.941772, 165.0], [586.275879, 333.0], [586.275879, 569.0], [586.279785, 45.0], [586.279785, 292.0], [586.279785, 999.0], [586.337524, 378.0], [586.614502, 94.0], [587.549988, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 54.0111 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342043", "EXTRACTSCAN": "20504", "SCANS": "20504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-9650000000-66e1c2665e8a0cb21cb4"}, "peaks": [[59.012699, 551.0], [60.815701, 134.0], [69.0336, 387.0], [71.012802, 544.0], [73.028297, 176.0], [77.442497, 144.0], [84.008598, 160.0], [85.028603, 247.0], [87.007698, 161.0], [89.0233, 999.0], [92.2379, 119.0], [95.960999, 125.0], [97.028297, 968.0], [100.484001, 132.0], [101.023102, 327.0], [101.716202, 168.0], [112.472603, 138.0], [113.023598, 213.0], [113.035202, 144.0], [128.034393, 818.0], [129.018204, 435.0], [129.037598, 721.0], [137.975906, 136.0], [141.019104, 366.0], [201.058701, 646.0], [245.078003, 263.0], [261.06189, 238.0], [273.061188, 147.0], [291.065399, 231.0], [291.092896, 593.0], [291.129211, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100697 alpha-D-(+)-mannose-1-phosphate|alpha-Man-1P|alpha-D-Mannopyranosyl phosphate|alpha-D-(+)-mannose 1-phosphate (delta mass: 164.1033 Da; putative annotation: N/A; putative formula: C11H16O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342044", "EXTRACTSCAN": "20505", "SCANS": "20505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-7944200000-ee09d69f209c727236fd"}, "peaks": [[59.012798, 54.0], [73.488297, 63.0], [78.954102, 51.0], [78.958099, 642.0], [80.961998, 58.0], [96.959198, 351.0], [96.968597, 700.0], [98.023697, 85.0], [113.0345, 97.0], [128.034302, 868.0], [132.028793, 106.0], [145.062103, 56.0], [146.045105, 377.0], [149.972397, 57.0], [152.995697, 78.0], [171.005707, 624.0], [197.054901, 63.0], [222.352005, 72.0], [226.034805, 203.0], [243.062103, 451.0], [259.022797, 350.0], [261.073608, 89.0], [315.083496, 239.0], [325.009308, 999.0], [423.087494, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 357.1147 Da; putative annotation: N/A; putative formula: C18H19N3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342045", "EXTRACTSCAN": "20506", "SCANS": "20506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9600000000-7a2d6c25eb2a6c7093a1"}, "peaks": [[59.0131, 139.0], [59.013401, 211.0], [59.013599, 207.0], [59.013802, 134.0], [71.012901, 277.0], [71.013199, 601.0], [71.013496, 951.0], [71.013802, 999.0], [71.014099, 660.0], [71.014297, 331.0], [71.014603, 89.0], [73.029297, 91.0], [85.028603, 108.0], [85.0289, 258.0], [85.029297, 420.0], [85.029701, 468.0], [85.030098, 321.0], [85.030403, 166.0], [87.008698, 86.0], [89.023499, 119.0], [89.023903, 260.0], [89.0243, 410.0], [89.024696, 404.0], [89.025101, 253.0], [89.025497, 111.0], [95.013199, 100.0], [95.013603, 164.0], [95.014099, 178.0], [95.014503, 122.0], [101.023399, 141.0], [101.023804, 257.0], [101.0243, 354.0], [101.024803, 295.0], [101.025299, 176.0], [113.022697, 108.0], [113.0233, 340.0], [113.023903, 588.0], [113.024498, 761.0], [113.025002, 585.0], [113.025597, 338.0], [113.026199, 109.0], [161.043793, 130.0], [161.0448, 242.0], [161.0457, 337.0], [161.046707, 283.0], [161.047699, 165.0], [179.054703, 128.0], [179.055801, 219.0], [179.0569, 249.0], [179.058105, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 40.0 eV (delta mass: 336.2668 Da; putative annotation: N/A; putative formula: C21H36O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:8847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342046", "EXTRACTSCAN": "20507", "SCANS": "20507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fba-9780160000-7acb53744c721819e2aa"}, "peaks": [[52.212502, 14.0], [52.743599, 15.0], [55.395599, 13.0], [61.988098, 47.0], [64.153, 16.0], [66.1436, 20.0], [66.146599, 35.0], [69.459198, 52.0], [69.463402, 38.0], [78.959, 886.0], [78.963699, 36.0], [96.969498, 187.0], [120.691803, 15.0], [134.866898, 16.0], [139.738007, 14.0], [150.980499, 17.0], [152.995804, 991.0], [153.998795, 32.0], [171.007202, 34.0], [190.557098, 20.0], [199.1017, 14.0], [216.919205, 15.0], [219.043594, 18.0], [223.001205, 29.0], [241.011795, 333.0], [242.014694, 20.0], [259.023193, 18.0], [261.161499, 17.0], [266.325287, 16.0], [279.232391, 634.0], [280.235413, 117.0], [315.048187, 133.0], [415.224915, 64.0], [416.230591, 30.0], [433.235291, 64.0], [595.187378, 20.0], [595.28833, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Zilpaterol (delta mass: 42.0221 Da; putative annotation: N/A; putative formula: CH2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:6:scan:778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342047", "EXTRACTSCAN": "20508", "SCANS": "20508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0490000000-d281d6cad9fc8208f0dc"}, "peaks": [[63.059502, 12.0], [65.397499, 14.0], [66.540604, 11.0], [71.746803, 12.0], [83.060501, 14.0], [111.019096, 104.0], [111.055801, 19.0], [128.082108, 55.0], [131.049301, 27.0], [146.060806, 55.0], [148.076004, 36.0], [152.046295, 47.0], [156.077606, 37.0], [167.069397, 75.0], [168.063095, 13.0], [168.077805, 52.0], [169.085205, 50.0], [177.1595, 14.0], [188.108093, 63.0], [200.107697, 45.0], [211.1073, 42.0], [215.118805, 56.0], [217.134903, 50.0], [228.766998, 12.0], [232.687698, 12.0], [242.130005, 76.0], [243.113907, 42.0], [260.140686, 999.0], [285.137085, 26.0], [302.161987, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 54.0096 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "143.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:10617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342048", "EXTRACTSCAN": "20509", "SCANS": "20509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9600000000-2e9a402124292c76455d"}, "peaks": [[52.017899, 45.0], [57.033199, 63.0], [66.0336, 93.0], [68.049202, 105.0], [68.996498, 37.0], [69.033203, 63.0], [71.012497, 206.0], [73.010201, 55.0], [74.988899, 38.0], [74.992798, 110.0], [75.0075, 78.0], [75.025902, 81.0], [79.9562, 45.0], [81.033401, 62.0], [82.952797, 284.0], [83.012604, 98.0], [83.049004, 109.0], [84.949799, 247.0], [85.028198, 171.0], [85.999702, 38.0], [87.007401, 41.0], [89.008202, 101.0], [89.041496, 999.0], [90.041, 72.0], [90.045502, 36.0], [93.000099, 53.0], [95.012604, 76.0], [97.028198, 81.0], [99.043701, 34.0], [99.080002, 37.0], [101.059402, 73.0], [102.987396, 269.0], [111.007599, 67.0], [113.023201, 534.0], [113.030701, 37.0], [114.026901, 39.0], [114.036697, 56.0], [114.919296, 63.0], [117.003098, 123.0], [125.023399, 74.0], [128.899796, 107.0], [129.018005, 78.0], [141.018402, 144.0], [141.044601, 165.0], [142.0495, 41.0], [142.068405, 200.0], [143.023804, 51.0], [143.033905, 270.0], [143.070496, 57.0], [143.106903, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 92.0627 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_102:scan:1830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342049", "EXTRACTSCAN": "20510", "SCANS": "20510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-4900000000-9debc2f8b9d848ce9eff"}, "peaks": [[57.033699, 903.0], [59.012699, 999.0], [69.034401, 470.0], [73.028801, 346.0], [83.0494, 277.0], [95.049301, 580.0], [96.959, 549.0], [105.069199, 294.0], [109.064903, 348.0], [111.043297, 298.0], [121.065598, 492.0], [123.042999, 406.0], [123.0802, 514.0], [125.060402, 340.0], [133.064804, 320.0], [133.100906, 476.0], [135.080597, 902.0], [137.061401, 289.0], [147.081299, 442.0], [149.096298, 541.0], [151.074005, 458.0], [151.111893, 914.0], [177.090897, 882.0], [177.122803, 292.0], [195.102295, 697.0], [213.766296, 279.0], [283.121185, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylulose 5-phosphate (delta mass: 162.0802 Da; putative annotation: N/A; putative formula: C7H15O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:2230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342050", "EXTRACTSCAN": "20511", "SCANS": "20511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-1197000000-039a5596bbfda9a231f6"}, "peaks": [[78.959999, 131.0], [96.9692, 96.0], [111.0037, 138.0], [168.995407, 43.0], [211.001801, 555.0], [229.007507, 433.0], [241.014603, 64.0], [259.019897, 79.0], [391.0625, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 115.9541 Da; putative annotation: N/A; putative formula: C3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.883000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Amygdala_24_HILICneg:scan:8503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342051", "EXTRACTSCAN": "20512", "SCANS": "20512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0940000000-5bf69b65fc61ac1e3030"}, "peaks": [[77.739799, 83.0], [117.967003, 69.0], [125.873398, 999.0], [160.842499, 570.0], [174.949997, 223.0], [190.656906, 71.0], [218.9384, 238.0], [262.928986, 326.0], [274.224304, 80.0], [298.905212, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cinnamic acid (delta mass: 18.0332 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-2_neg:scan:4964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342052", "EXTRACTSCAN": "20513", "SCANS": "20513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-949d6d1e6c0adead7624"}, "peaks": [[77.040802, 11.0], [91.055702, 101.0], [100.720901, 11.0], [101.040199, 938.0], [102.729698, 11.0], [103.054703, 418.0], [116.663597, 16.0], [117.034897, 999.0], [118.675499, 19.0], [119.049599, 671.0], [146.576599, 13.0], [147.043594, 311.0], [165.052704, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydrexidine (delta mass: 14.1626 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_50_tech1-neg:scan:4215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342053", "EXTRACTSCAN": "20514", "SCANS": "20514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090000000-c3c42b45a932b4cb2b61"}, "peaks": [[236.370102, 12.0], [237.214706, 20.0], [250.145493, 14.0], [251.659897, 181.0], [252.947098, 25.0], [259.552704, 35.0], [260.257599, 15.0], [263.267792, 19.0], [263.943115, 11.0], [266.111511, 999.0], [266.844513, 107.0], [269.415985, 29.0], [271.680511, 20.0], [272.478088, 26.0], [280.246399, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Chloro-3-[(2E,6E)-10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,4-dihydroxy-6-methylbenzaldehyde (delta mass: 67.9868 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:3787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342054", "EXTRACTSCAN": "20515", "SCANS": "20515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0000900000-159e18eb4e688e4aada7"}, "peaks": [[197.000397, 35.0], [201.054993, 20.0], [216.078598, 26.0], [252.055496, 11.0], [387.216003, 12.0], [423.194397, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 596.9646 Da; putative annotation: N/A; putative formula: C25H15N3O5S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:6743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342055", "EXTRACTSCAN": "20516", "SCANS": "20516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g1-9844100000-d5246dc000f838b20a60"}, "peaks": [[71.012398, 332.0], [72.9916, 270.0], [73.028, 83.0], [75.007301, 236.0], [79.955902, 553.0], [80.963699, 100.0], [85.028, 581.0], [87.007202, 110.0], [89.023003, 127.0], [95.012398, 121.0], [96.958603, 424.0], [99.007401, 116.0], [103.002197, 90.0], [113.023003, 999.0], [114.026398, 54.0], [115.002098, 71.0], [133.013, 131.0], [135.043793, 84.0], [148.051697, 364.0], [151.002899, 51.0], [151.038803, 51.0], [163.075394, 533.0], [164.079102, 65.0], [175.023895, 211.0], [179.070404, 61.0], [193.034698, 94.0], [205.122803, 54.0], [215.0009, 162.0], [231.098602, 77.0], [243.033096, 752.0], [244.035995, 77.0], [245.079407, 83.0], [257.079407, 253.0], [259.027588, 63.0], [271.060699, 62.0], [271.096008, 87.0], [305.100891, 58.0], [329.068604, 370.0], [330.074097, 51.0], [345.155609, 121.0], [351.051697, 256.0], [355.157898, 80.0], [385.168304, 518.0], [386.1716, 130.0], [397.152191, 58.0], [433.112, 128.0], [435.087585, 77.0], [447.127289, 77.0], [481.132507, 62.0], [539.248474, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 152.9595 Da; putative annotation: N/A; putative formula: C2H7NO-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:4771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342056", "EXTRACTSCAN": "20517", "SCANS": "20517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9831000000-f30e4ea616acdb013e22"}, "peaks": [[57.033199, 94.0], [59.012501, 586.0], [61.987, 384.0], [71.012398, 613.0], [72.9916, 365.0], [75.007301, 246.0], [85.028, 821.0], [87.007301, 803.0], [89.022903, 186.0], [95.012299, 156.0], [97.028, 158.0], [99.007301, 293.0], [103.002403, 74.0], [108.044098, 130.0], [113.023003, 654.0], [115.002296, 120.0], [117.018204, 98.0], [123.0439, 91.0], [124.038803, 81.0], [126.030899, 87.0], [127.038803, 137.0], [129.018005, 78.0], [139.038895, 69.0], [150.030807, 170.0], [151.038803, 999.0], [152.042007, 67.0], [152.070404, 64.0], [153.054596, 66.0], [154.994095, 90.0], [159.028793, 388.0], [163.039001, 245.0], [164.070694, 461.0], [165.054703, 278.0], [167.033798, 113.0], [175.023697, 81.0], [214.913605, 85.0], [216.989395, 74.0], [232.924896, 80.0], [240.989304, 63.0], [252.990799, 60.0], [253.119904, 85.0], [254.906601, 608.0], [255.907303, 113.0], [256.904388, 69.0], [274.882111, 198.0], [275.880615, 68.0], [278.986603, 91.0], [292.891998, 77.0], [314.874115, 137.0], [325.054291, 401.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 312.1208 Da; putative annotation: N/A; putative formula: C10H25N4OPS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H7:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342057", "EXTRACTSCAN": "20518", "SCANS": "20518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gba-0901000000-ac16b18a4fd90a339def"}, "peaks": [[60.980099, 62.0], [71.013199, 133.0], [77.358498, 54.0], [78.958397, 64.0], [83.013496, 59.0], [101.024101, 60.0], [107.881599, 61.0], [113.025299, 76.0], [122.9701, 90.0], [130.459702, 56.0], [133.242493, 56.0], [137.024597, 74.0], [152.047699, 459.0], [153.018494, 54.0], [153.056107, 161.0], [161.045303, 63.0], [167.071396, 999.0], [181.014801, 142.0], [182.022598, 239.0], [192.184204, 67.0], [197.045807, 718.0], [197.813004, 74.0], [204.548492, 74.0], [326.065399, 61.0], [327.071411, 60.0], [341.087189, 458.0], [397.801392, 63.0], [509.166199, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 188.1205 Da; putative annotation: N/A; putative formula: C6H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342058", "EXTRACTSCAN": "20519", "SCANS": "20519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5i-8931000000-e9abf83b01226e75088c"}, "peaks": [[57.033298, 653.0], [59.012699, 999.0], [71.012802, 268.0], [71.049202, 215.0], [72.991699, 450.0], [73.028397, 373.0], [83.049202, 188.0], [85.028099, 446.0], [87.007401, 473.0], [87.042999, 213.0], [95.048203, 153.0], [97.028503, 254.0], [97.064003, 192.0], [99.0439, 253.0], [111.043198, 286.0], [113.059799, 201.0], [121.063797, 150.0], [123.044601, 217.0], [123.081001, 273.0], [125.059402, 305.0], [127.037697, 206.0], [135.080902, 273.0], [137.059692, 282.0], [139.075394, 189.0], [147.079407, 190.0], [149.094894, 153.0], [151.075195, 301.0], [161.096695, 167.0], [163.074905, 269.0], [163.110001, 202.0], [165.093506, 191.0], [173.098404, 162.0], [175.075302, 189.0], [175.109406, 216.0], [177.092697, 263.0], [177.126495, 182.0], [187.108704, 239.0], [189.089203, 165.0], [203.108307, 158.0], [205.082397, 205.0], [205.121994, 194.0], [213.127197, 160.0], [217.122894, 194.0], [219.102203, 206.0], [231.136597, 372.0], [233.117493, 189.0], [275.125488, 246.0], [293.138, 212.0], [337.145691, 242.0], [381.138092, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 241.1412 Da; putative annotation: N/A; putative formula: C13H24NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:2181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342059", "EXTRACTSCAN": "20520", "SCANS": "20520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1593000000-1123c1b2115d0ed0c9b9"}, "peaks": [[71.013702, 104.0], [71.015701, 29.0], [71.659401, 22.0], [73.029404, 49.0], [80.278702, 19.0], [89.024498, 52.0], [93.0345, 51.0], [95.013901, 29.0], [101.0243, 114.0], [109.0298, 24.0], [113.024498, 41.0], [117.0345, 78.0], [119.035103, 70.0], [119.050201, 34.0], [122.0373, 39.0], [133.065903, 40.0], [135.0298, 32.0], [135.045303, 100.0], [137.024399, 54.0], [148.052902, 54.0], [159.030106, 34.0], [161.024506, 59.0], [161.045593, 109.0], [165.019196, 33.0], [173.494705, 48.0], [173.503296, 50.0], [179.056396, 44.0], [181.050995, 28.0], [201.181595, 27.0], [202.078796, 999.0], [202.096603, 76.0], [202.100998, 99.0], [202.107407, 47.0], [202.982101, 26.0], [205.014099, 27.0], [237.113297, 153.0], [237.149902, 165.0], [269.045593, 24.0], [281.0672, 25.0], [288.036011, 22.0], [388.2836, 23.0], [398.129089, 21.0], [399.239594, 565.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetamide - 40.0 eV (delta mass: 43.0146 Da; putative annotation: N/A; putative formula: HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_Mt1B1:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342060", "EXTRACTSCAN": "20521", "SCANS": "20521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-1900000000-1fc3f74c8e41ea6560fd"}, "peaks": [[80.965302, 273.0], [130.052597, 693.0], [143.065903, 363.0], [154.092194, 377.0], [173.073898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 954.5522 Da; putative annotation: N/A; putative formula: C56H79N2O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:5485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342061", "EXTRACTSCAN": "20522", "SCANS": "20522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5774090000-f73c483ac512fb571992"}, "peaks": [[53.8829, 66.0], [59.014099, 157.0], [71.014297, 244.0], [71.169899, 59.0], [73.0298, 77.0], [87.009499, 138.0], [89.025002, 330.0], [101.0252, 322.0], [113.025299, 217.0], [119.035896, 166.0], [125.025002, 165.0], [161.046906, 133.0], [179.057495, 315.0], [203.056, 77.0], [221.066803, 107.0], [235.084503, 139.0], [277.218506, 999.0], [355.82959, 69.0], [357.206909, 96.0], [379.127014, 172.0], [383.122314, 215.0], [397.137787, 220.0], [415.147614, 143.0], [541.179871, 539.0], [559.189026, 892.0], [577.201294, 227.0], [630.37677, 81.0], [752.351013, 96.0], [837.421875, 105.0], [1123.22876, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 394.3236 Da; putative annotation: N/A; putative formula: C28H42O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:311_1mgmL_neg:scan:2894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342062", "EXTRACTSCAN": "20523", "SCANS": "20523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0910020000-66669e3baa8c7804e989"}, "peaks": [[96.256203, 57.0], [115.3414, 56.0], [144.044495, 918.0], [184.564102, 59.0], [188.034805, 999.0], [220.541397, 195.0], [280.237793, 81.0], [303.157013, 118.0], [494.054199, 70.0], [538.369873, 604.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01158 Epinephrine (delta mass: 39.9653 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_12_28_EMR_04_N-4_EV_Ascentis_neg-EMR_04_N-4_EV:scan:55", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342063", "EXTRACTSCAN": "20524", "SCANS": "20524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-1900000000-5ee4d74105b8dc35c03f"}, "peaks": [[72.008102, 69.0], [93.045403, 148.0], [93.050598, 39.0], [94.924301, 80.0], [134.930405, 47.0], [137.0345, 287.0], [146.042297, 25.0], [146.050797, 49.0], [147.048096, 74.0], [154.008499, 481.0], [154.059906, 589.0], [161.992493, 78.0], [164.070404, 999.0], [222.030502, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 657.6391 Da; putative annotation: N/A; putative formula: C40H79N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "998.748000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:7997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342064", "EXTRACTSCAN": "20525", "SCANS": "20525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4900000000-b5d19b42654644883f32"}, "peaks": [[77.410698, 42.0], [83.012901, 61.0], [85.028503, 172.0], [89.017899, 58.0], [89.023598, 936.0], [95.012802, 60.0], [97.028397, 109.0], [101.016403, 64.0], [101.023499, 999.0], [113.023598, 712.0], [115.038902, 44.0], [119.034302, 272.0], [125.023003, 67.0], [131.034195, 126.0], [143.034393, 224.0], [149.044296, 47.0], [161.0448, 116.0], [174.954895, 117.0], [179.054993, 171.0], [200.556503, 50.0], [221.066406, 83.0], [245.486603, 53.0], [263.237488, 54.0], [285.331207, 56.0], [305.032715, 91.0], [305.066498, 69.0], [393.373993, 90.0], [418.405792, 173.0], [569.438171, 51.0], [674.644592, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-Paxitriol (delta mass: 375.2743 Da; putative annotation: N/A; putative formula: C19H41N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.524000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_65:scan:12882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342065", "EXTRACTSCAN": "20526", "SCANS": "20526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0000400900-2a1c21f94714085cbef5"}, "peaks": [[394.230804, 273.0], [417.225708, 375.0], [436.247406, 999.0], [723.490601, 261.0], [724.47821, 265.0], [724.4953, 241.0], [724.4953, 306.0], [724.4953, 567.0], [724.499512, 514.0], [725.483521, 306.0], [766.056091, 94.0], [811.53479, 41.0], [811.688721, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 161.0482 Da; putative annotation: N/A; putative formula: C9H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342066", "EXTRACTSCAN": "20527", "SCANS": "20527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9720000000-d7419f38d000487d9f43"}, "peaks": [[57.0336, 43.0], [57.3741, 25.0], [59.013, 446.0], [61.987598, 265.0], [64.3209, 27.0], [67.017998, 33.0], [71.0131, 373.0], [71.681999, 32.0], [72.992401, 137.0], [75.008003, 145.0], [78.958397, 30.0], [79.956802, 394.0], [85.028999, 474.0], [87.008202, 167.0], [92.050201, 319.0], [92.083, 80.0], [95.013397, 139.0], [98.024902, 42.0], [99.008598, 296.0], [100.163597, 30.0], [103.003799, 36.0], [106.604797, 33.0], [113.024399, 511.0], [114.951401, 76.0], [117.885399, 35.0], [134.061203, 818.0], [147.067795, 52.0], [159.067993, 68.0], [159.860992, 32.0], [175.025497, 44.0], [177.019501, 133.0], [178.050995, 999.0], [179.056, 52.0], [199.063507, 68.0], [201.078598, 56.0], [217.072403, 35.0], [227.0578, 225.0], [245.066895, 118.0], [260.091888, 74.0], [275.115814, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 613.4547 Da; putative annotation: N/A; putative formula: C34H63NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "872.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC27_MSMS_850_950:scan:3109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342067", "EXTRACTSCAN": "20528", "SCANS": "20528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v6u-5193100040-deffa57d8c38d2b0a6c2"}, "peaks": [[68.623398, 10.0], [78.4496, 12.0], [78.958504, 999.0], [86.8209, 12.0], [93.042702, 13.0], [96.953598, 14.0], [96.969299, 247.0], [114.9813, 12.0], [152.995895, 365.0], [204.392105, 12.0], [223.001297, 148.0], [241.011993, 665.0], [241.035202, 24.0], [242.016205, 47.0], [259.022705, 58.0], [259.244385, 57.0], [260.246185, 13.0], [269.248688, 857.0], [270.252411, 146.0], [271.257294, 14.0], [291.232697, 17.0], [297.038086, 84.0], [303.233185, 595.0], [304.236298, 150.0], [313.576385, 12.0], [315.048889, 53.0], [336.081085, 13.0], [381.045593, 12.0], [402.656097, 14.0], [405.242615, 175.0], [406.243988, 28.0], [423.250885, 23.0], [567.294128, 128.0], [568.297729, 56.0], [585.305725, 43.0], [601.28302, 28.0], [772.184875, 13.0], [871.536804, 575.0], [872.539307, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 204.0792 Da; putative annotation: N/A; putative formula: C5H12N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_105:scan:1607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342068", "EXTRACTSCAN": "20529", "SCANS": "20529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-7920000000-2cf8b88a9e4b4ac35731"}, "peaks": [[57.033501, 479.0], [59.0126, 989.0], [69.033699, 223.0], [71.012703, 280.0], [72.991798, 999.0], [73.028397, 472.0], [75.007896, 204.0], [81.033302, 210.0], [83.048599, 242.0], [85.029099, 368.0], [87.007401, 568.0], [87.044098, 204.0], [95.048599, 368.0], [97.0644, 221.0], [99.0075, 243.0], [99.043602, 273.0], [107.049103, 245.0], [109.064201, 373.0], [110.023697, 198.0], [111.043503, 336.0], [113.022598, 338.0], [121.064301, 464.0], [123.041496, 244.0], [123.078598, 214.0], [125.0597, 225.0], [133.1008, 195.0], [135.0793, 338.0], [137.058395, 242.0], [149.060196, 286.0], [149.0961, 239.0], [151.0746, 287.0], [159.080505, 244.0], [159.115799, 290.0], [161.096603, 474.0], [163.112198, 212.0], [165.088898, 250.0], [175.0737, 253.0], [175.110794, 359.0], [177.0905, 362.0], [177.124802, 250.0], [179.070297, 256.0], [185.094498, 311.0], [189.090393, 261.0], [191.108093, 230.0], [203.105896, 764.0], [203.144104, 284.0], [221.075195, 203.0], [229.125107, 281.0], [247.090195, 256.0], [397.109314, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 47.0084 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Sept_m19:scan:3019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342069", "EXTRACTSCAN": "20530", "SCANS": "20530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-6900000000-d687f51d9e196e12a0ef"}, "peaks": [[52.2164, 12.0], [59.008701, 71.0], [60.339802, 13.0], [63.6525, 12.0], [68.989899, 15.0], [69.0289, 12.0], [71.008499, 86.0], [73.024597, 20.0], [76.973198, 12.0], [78.954803, 207.0], [79.953102, 101.0], [85.026299, 55.0], [87.005997, 285.0], [89.021599, 530.0], [96.959198, 67.0], [96.968597, 25.0], [97.028801, 18.0], [99.007797, 87.0], [99.925201, 19.0], [101.023499, 26.0], [112.984802, 30.0], [113.023399, 12.0], [117.017998, 52.0], [123.901901, 14.0], [125.023598, 50.0], [126.030899, 13.0], [127.014, 98.0], [130.982803, 14.0], [136.931396, 92.0], [139.895996, 73.0], [141.018402, 15.0], [141.893906, 83.0], [142.991501, 21.0], [152.917099, 63.0], [154.926697, 21.0], [157.011597, 99.0], [158.081497, 17.0], [159.0289, 21.0], [161.0448, 201.0], [164.926605, 151.0], [179.055603, 999.0], [180.059097, 93.0], [180.909897, 22.0], [180.922501, 53.0], [182.914597, 17.0], [183.969696, 117.0], [224.913406, 20.0], [225.060699, 67.0], [225.112106, 20.0], [226.120102, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 172.1094 Da; putative annotation: N/A; putative formula: C9H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342070", "EXTRACTSCAN": "20531", "SCANS": "20531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-5906000000-b3b5fea151c89b2890e6"}, "peaks": [[55.018002, 11.0], [57.033699, 14.0], [59.009899, 14.0], [59.013, 314.0], [69.033897, 12.0], [71.0131, 233.0], [73.028702, 40.0], [83.013199, 20.0], [85.0289, 148.0], [89.023804, 154.0], [97.0289, 10.0], [98.0606, 13.0], [101.023903, 79.0], [109.029404, 28.0], [114.055901, 17.0], [116.071602, 13.0], [119.034897, 12.0], [140.071396, 59.0], [143.095795, 12.0], [143.107498, 463.0], [156.139099, 538.0], [176.092407, 25.0], [180.139694, 15.0], [194.103195, 262.0], [198.150406, 31.0], [210.150406, 27.0], [214.181702, 11.0], [224.165298, 13.0], [228.161499, 24.0], [242.175995, 80.0], [302.197113, 62.0], [320.168793, 14.0], [320.207703, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 138.0687 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S51_neg_1:scan:572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342071", "EXTRACTSCAN": "20532", "SCANS": "20532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9844000000-94f37f469ec2eedad10b"}, "peaks": [[52.079399, 268.0], [57.0336, 291.0], [59.013, 806.0], [71.012901, 384.0], [71.554802, 267.0], [75.007896, 352.0], [80.963898, 367.0], [85.0289, 696.0], [87.007599, 474.0], [101.022797, 308.0], [111.044296, 330.0], [123.044502, 338.0], [125.059898, 344.0], [135.044296, 420.0], [136.495407, 283.0], [137.060898, 444.0], [151.076096, 384.0], [153.055496, 377.0], [163.076904, 329.0], [165.0896, 292.0], [221.286804, 999.0], [251.093903, 373.0], [269.102295, 420.0], [315.063293, 420.0], [315.104706, 884.0], [315.144989, 649.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 830.442 Da; putative annotation: N/A; putative formula: C54H54N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:4322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342072", "EXTRACTSCAN": "20533", "SCANS": "20533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9200000000-a1d7e4ca973c56eea830"}, "peaks": [[71.014, 999.0], [72.993301, 359.0], [73.029503, 92.0], [74.838501, 101.0], [75.009102, 590.0], [78.996696, 83.0], [80.025002, 111.0], [84.883904, 84.0], [85.029999, 895.0], [87.009399, 410.0], [87.0457, 95.0], [89.025002, 355.0], [99.010002, 693.0], [99.966797, 92.0], [101.025703, 148.0], [103.041496, 100.0], [108.272499, 86.0], [113.025803, 586.0], [131.035294, 408.0], [143.034393, 138.0], [149.427597, 93.0], [205.070099, 138.0], [279.486786, 97.0], [479.906891, 112.0], [598.954529, 118.0], [911.487671, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 200.1207 Da; putative annotation: N/A; putative formula: C7H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_034:scan:2241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342073", "EXTRACTSCAN": "20534", "SCANS": "20534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9511000000-1e69ff6cda3671c619b2"}, "peaks": [[57.033501, 636.0], [59.012798, 999.0], [71.013199, 290.0], [72.992104, 405.0], [73.028603, 209.0], [80.9645, 272.0], [83.0494, 187.0], [85.028397, 430.0], [87.008003, 222.0], [95.049698, 250.0], [96.958603, 474.0], [97.028, 263.0], [107.048401, 238.0], [109.064598, 303.0], [111.043999, 324.0], [123.044998, 250.0], [125.058197, 287.0], [126.519798, 206.0], [137.058701, 392.0], [146.974899, 184.0], [161.308502, 228.0], [177.092499, 216.0], [199.116501, 210.0], [201.124893, 280.0], [243.133102, 189.0], [287.166687, 190.0], [325.020599, 203.0], [348.130798, 197.0], [349.136597, 221.0], [393.133514, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 214.1364 Da; putative annotation: N/A; putative formula: C8H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T1_neg_1:scan:2074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342074", "EXTRACTSCAN": "20535", "SCANS": "20535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9533200000-a88e7d1a39d59bfc41e8"}, "peaks": [[57.033501, 409.0], [59.012798, 999.0], [71.012802, 223.0], [71.049301, 196.0], [72.991997, 428.0], [73.028503, 327.0], [78.917801, 226.0], [80.964302, 244.0], [83.049202, 274.0], [85.028603, 342.0], [87.007797, 451.0], [87.044098, 312.0], [89.023399, 206.0], [95.049202, 189.0], [97.028503, 239.0], [97.064903, 278.0], [99.044296, 233.0], [109.065201, 254.0], [111.044197, 341.0], [113.023598, 238.0], [121.0653, 218.0], [123.044296, 184.0], [123.080597, 263.0], [125.059998, 237.0], [135.080994, 197.0], [137.060303, 297.0], [139.075897, 186.0], [149.059998, 186.0], [149.096207, 196.0], [151.075806, 225.0], [179.107498, 170.0], [191.107407, 168.0], [219.678696, 262.0], [229.159698, 170.0], [231.139297, 210.0], [257.154999, 351.0], [259.135315, 173.0], [273.149597, 201.0], [275.166199, 345.0], [291.162109, 180.0], [301.144989, 239.0], [301.181793, 320.0], [319.151093, 288.0], [319.195892, 254.0], [345.171906, 322.0], [363.143188, 251.0], [363.185791, 462.0], [407.128387, 505.0], [407.168793, 671.0], [407.211487, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 41.9229 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_98:scan:675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342075", "EXTRACTSCAN": "20536", "SCANS": "20536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0019000000-d8fd7ce0883fe2f924b4"}, "peaks": [[124.995003, 15.0], [135.049194, 11.0], [159.046997, 37.0], [163.025497, 22.0], [168.979202, 20.0], [180.035202, 14.0], [182.178101, 35.0], [188.200394, 27.0], [197.0867, 35.0], [207.162094, 18.0], [211.204803, 19.0], [215.100296, 39.0], [233.116592, 15.0], [245.277695, 43.0], [249.277206, 39.0], [251.115997, 12.0], [254.902603, 18.0], [257.029785, 10.0], [259.454712, 19.0], [261.328094, 34.0], [273.172211, 17.0], [278.087402, 25.0], [283.021912, 37.0], [294.993591, 49.0], [296.116089, 25.0], [301.272491, 11.0], [313.144989, 181.0], [327.162415, 42.0], [333.039093, 31.0], [339.00769, 330.0], [354.008209, 19.0], [354.712494, 13.0], [355.258301, 50.0], [356.237, 202.0], [357.175293, 999.0], [358.11969, 46.0], [363.252502, 24.0], [365.070587, 285.0], [369.064087, 77.0], [370.073395, 31.0], [371.006287, 18.0], [382.126007, 51.0], [383.101013, 939.0], [384.189392, 25.0], [392.251099, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-.gamma.-Glutamyl-L-glutamic acid (delta mass: 111.0324 Da; putative annotation: PYROGLUTAMIC ACID; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:57:scan:1932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342076", "EXTRACTSCAN": "20537", "SCANS": "20537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1921000000-8c12bf7e43c27b4cee64"}, "peaks": [[82.030296, 54.0], [82.954597, 45.0], [84.045998, 19.0], [84.951897, 12.0], [96.961098, 33.0], [102.056999, 75.0], [109.078003, 13.0], [110.026398, 11.0], [127.052002, 67.0], [128.035904, 999.0], [143.045898, 11.0], [146.045502, 230.0], [195.076904, 19.0], [213.087296, 21.0], [238.082901, 18.0], [239.0672, 272.0], [257.077789, 62.0], [324.120392, 11.0], [368.109894, 67.0], [386.120514, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 486.1591 Da; putative annotation: 3'-Galactosyllactose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_52_pellet-12d_4_IR02_NA_164:scan:5792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342077", "EXTRACTSCAN": "20538", "SCANS": "20538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3901001020-87a9277605f1dc6e5ff8"}, "peaks": [[62.9258, 111.0], [71.013496, 406.0], [74.705597, 149.0], [85.029297, 167.0], [89.0243, 336.0], [101.024399, 158.0], [103.445999, 135.0], [113.024803, 999.0], [119.034798, 147.0], [125.6651, 126.0], [159.145004, 150.0], [161.045395, 552.0], [179.056, 656.0], [281.648285, 176.0], [295.332489, 147.0], [312.071503, 139.0], [323.098389, 258.0], [503.159302, 203.0], [665.21698, 391.0], [809.585388, 162.0], [827.272278, 679.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 162.0315 Da; putative annotation: Monomethyl phthalate; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:3721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342078", "EXTRACTSCAN": "20539", "SCANS": "20539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-1901000000-97e963ca8f2102a7821d"}, "peaks": [[51.775002, 32.0], [54.490101, 35.0], [55.251999, 34.0], [57.033501, 50.0], [71.420998, 39.0], [85.028397, 611.0], [91.717796, 33.0], [108.375504, 36.0], [109.267303, 32.0], [109.3992, 37.0], [109.472198, 37.0], [122.532898, 33.0], [129.018402, 347.0], [129.907593, 37.0], [135.044205, 348.0], [146.359894, 33.0], [147.029007, 318.0], [161.023499, 415.0], [173.008408, 186.0], [179.034195, 931.0], [185.209595, 36.0], [191.018799, 371.0], [191.055298, 999.0], [216.184204, 29.0], [216.197296, 73.0], [216.207794, 42.0], [216.657303, 36.0], [223.494797, 30.0], [242.421204, 31.0], [247.061401, 36.0], [255.041504, 37.0], [272.805511, 36.0], [273.476715, 33.0], [276.770294, 40.0], [303.493805, 52.0], [303.511505, 77.0], [321.115387, 35.0], [353.051208, 109.0], [353.086609, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 215.067 Da; putative annotation: N/A; putative formula: C7H5N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:5950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342079", "EXTRACTSCAN": "20540", "SCANS": "20540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4791000000-97f8d6ee6d7d5687eb5d"}, "peaks": [[54.283199, 21.0], [55.220001, 22.0], [59.013599, 116.0], [71.013702, 80.0], [72.992996, 29.0], [75.008499, 87.0], [85.029297, 223.0], [85.340897, 24.0], [86.032799, 56.0], [89.024597, 25.0], [95.013603, 78.0], [99.008598, 100.0], [103.0037, 64.0], [103.579597, 21.0], [113.024498, 720.0], [114.027603, 250.0], [115.003304, 37.0], [117.019203, 93.0], [129.019302, 43.0], [157.014603, 40.0], [175.024506, 117.0], [176.028595, 77.0], [193.036407, 32.0], [213.055893, 578.0], [213.0755, 38.0], [213.150803, 68.0], [214.059204, 999.0], [214.1539, 153.0], [390.089111, 32.0], [390.186493, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 700.441 Da; putative annotation: N/A; putative formula: C38H60N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342080", "EXTRACTSCAN": "20541", "SCANS": "20541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-3910000000-7cef9fdbcd56549ff2b5"}, "peaks": [[59.012699, 101.0], [71.012703, 116.0], [72.991898, 15.0], [85.023499, 13.0], [85.028297, 209.0], [85.475601, 11.0], [85.972397, 12.0], [87.043999, 260.0], [89.0186, 12.0], [89.0233, 143.0], [101.0597, 999.0], [105.0214, 10.0], [113.0233, 582.0], [115.075203, 92.0], [125.059601, 45.0], [131.033997, 478.0], [131.0439, 10.0], [143.070404, 189.0], [155.070496, 21.0], [161.080994, 12.0], [173.0811, 80.0], [176.938797, 11.0], [201.076706, 26.0], [215.092194, 12.0], [218.444397, 10.0], [233.102798, 94.0], [253.217102, 149.0], [333.154205, 30.0], [370.329712, 11.0], [452.314392, 11.0], [489.748505, 10.0], [499.32901, 28.0], [569.369812, 39.0], [587.384521, 11.0], [598.095276, 13.0], [601.395813, 21.0], [641.539673, 11.0], [671.436279, 17.0], [805.674805, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 200.1555 Da; putative annotation: N/A; putative formula: C9H21N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_15_HILICneg:scan:12672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342081", "EXTRACTSCAN": "20542", "SCANS": "20542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-5983000000-93a3ee864f7c70067fcd"}, "peaks": [[55.559502, 86.0], [59.014198, 284.0], [64.432999, 82.0], [71.013901, 86.0], [71.541199, 79.0], [84.250397, 79.0], [89.024803, 228.0], [96.908699, 70.0], [101.024696, 254.0], [111.821899, 67.0], [113.024399, 106.0], [119.035698, 147.0], [122.072701, 88.0], [135.0681, 129.0], [137.083298, 151.0], [161.046005, 169.0], [179.055695, 474.0], [221.067093, 999.0], [258.147705, 252.0], [263.078705, 305.0], [379.081787, 414.0], [379.213287, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 308.2147 Da; putative annotation: N/A; putative formula: C15H28N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:4108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342082", "EXTRACTSCAN": "20543", "SCANS": "20543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1809300000-495a23c1352bb56f06cf"}, "peaks": [[95.012703, 23.0], [96.014397, 28.0], [99.0075, 30.0], [99.044701, 251.0], [101.0242, 491.0], [103.0037, 107.0], [113.024597, 308.0], [114.028099, 33.0], [119.034599, 73.0], [124.049896, 25.0], [125.025101, 52.0], [131.034607, 79.0], [141.053894, 34.0], [143.033096, 31.0], [149.041702, 32.0], [155.059906, 29.0], [161.051102, 26.0], [164.026993, 35.0], [175.026199, 80.0], [179.059204, 37.0], [193.035202, 386.0], [193.596405, 29.0], [205.069595, 34.0], [258.1586, 36.0], [295.105286, 41.0], [339.182587, 56.0], [340.691101, 39.0], [346.171906, 999.0], [346.497711, 22.0], [346.671295, 385.0], [346.74649, 23.0], [347.173004, 63.0], [347.682892, 24.0], [351.114197, 24.0], [375.268311, 29.0], [376.300812, 33.0], [388.185394, 29.0], [391.299591, 143.0], [393.316498, 60.0], [399.144196, 23.0], [404.214691, 32.0], [404.267609, 26.0], [411.322693, 32.0], [425.290894, 28.0], [451.253113, 25.0], [452.255798, 22.0], [455.316406, 336.0], [456.318604, 128.0], [458.332489, 24.0], [499.219513, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 304.1316 Da; putative annotation: N/A; putative formula: C10H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342083", "EXTRACTSCAN": "20544", "SCANS": "20544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9731200000-740420567c18b2a35268"}, "peaks": [[57.0336, 226.0], [59.012798, 614.0], [71.012703, 279.0], [72.992203, 615.0], [73.028603, 975.0], [75.007797, 362.0], [81.033501, 202.0], [83.012703, 224.0], [83.049004, 209.0], [85.028397, 448.0], [87.007896, 568.0], [87.044403, 210.0], [97.028297, 443.0], [99.007599, 241.0], [99.044098, 452.0], [101.023399, 349.0], [103.002701, 542.0], [109.028603, 175.0], [109.065102, 218.0], [111.007599, 222.0], [111.044098, 311.0], [113.023697, 222.0], [113.060097, 174.0], [115.039101, 239.0], [123.044296, 417.0], [125.023499, 203.0], [125.060204, 244.0], [135.044205, 185.0], [135.080704, 183.0], [137.060898, 240.0], [139.039597, 241.0], [139.075699, 183.0], [151.074905, 182.0], [153.054901, 258.0], [177.091095, 191.0], [179.071304, 169.0], [189.091507, 218.0], [201.091797, 233.0], [205.086502, 214.0], [218.639801, 999.0], [227.1073, 193.0], [261.114014, 174.0], [285.148895, 180.0], [287.129211, 259.0], [303.127686, 254.0], [345.133514, 244.0], [347.151703, 228.0], [389.122498, 171.0], [467.158905, 802.0], [467.200195, 727.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 414.1896 Da; putative annotation: N/A; putative formula: C21H34O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:7145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342084", "EXTRACTSCAN": "20545", "SCANS": "20545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-6922100000-44f90a2e9ec7cd3ec8ef"}, "peaks": [[59.012798, 541.0], [63.561798, 318.0], [71.012901, 588.0], [89.023102, 589.0], [101.023499, 696.0], [102.045799, 289.0], [119.033096, 352.0], [161.045105, 507.0], [197.044907, 999.0], [220.5979, 548.0], [270.506012, 318.0], [306.203186, 458.0], [316.939911, 352.0], [424.205597, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lofemizole (delta mass: 97.9584 Da; putative annotation: N/A; putative formula: C2N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342085", "EXTRACTSCAN": "20546", "SCANS": "20546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006y-3910000000-3ea23f6b40d64154c5b0"}, "peaks": [[71.012901, 47.0], [74.023697, 40.0], [76.682297, 31.0], [78.958199, 114.0], [85.028397, 45.0], [87.007797, 62.0], [88.0392, 40.0], [95.682098, 37.0], [96.959099, 659.0], [96.968597, 104.0], [100.925499, 35.0], [101.717697, 45.0], [110.024002, 57.0], [111.007896, 458.0], [111.027, 59.0], [115.002602, 154.0], [128.034393, 226.0], [132.029099, 101.0], [133.012894, 36.0], [141.066101, 37.0], [146.044998, 103.0], [150.153595, 33.0], [153.775406, 36.0], [155.082108, 126.0], [160.060394, 42.0], [161.214294, 37.0], [171.005493, 298.0], [173.009598, 77.0], [173.025894, 188.0], [173.092606, 133.0], [174.075897, 41.0], [183.115295, 36.0], [191.019302, 999.0], [191.038803, 73.0], [199.107803, 56.0], [217.119797, 51.0], [223.008499, 35.0], [227.067398, 51.0], [227.102493, 38.0], [228.884003, 37.0], [245.083405, 33.0], [271.095093, 76.0], [289.036102, 242.0], [289.072815, 58.0], [289.105103, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 57.998 Da; putative annotation: N/A; putative formula: C2H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:3380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342086", "EXTRACTSCAN": "20547", "SCANS": "20547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000000-902681bcf3d02592e6bb"}, "peaks": [[75.0075, 139.0], [75.008102, 221.0], [75.008698, 232.0], [75.0093, 152.0], [79.957298, 132.0], [80.963898, 213.0], [80.9646, 330.0], [80.965302, 328.0], [80.966003, 213.0], [93.032898, 263.0], [93.033699, 446.0], [93.034599, 548.0], [93.0354, 405.0], [93.036301, 228.0], [94.036697, 164.0], [94.037598, 252.0], [94.038498, 244.0], [94.039299, 154.0], [114.933502, 145.0], [114.9347, 274.0], [114.935898, 394.0], [114.936996, 346.0], [114.938202, 211.0], [121.026001, 210.0], [121.027199, 526.0], [121.028503, 869.0], [121.0298, 999.0], [121.030998, 704.0], [121.032303, 380.0], [121.033501, 115.0], [123.0084, 145.0], [123.009697, 119.0], [136.049805, 161.0], [136.0513, 280.0], [136.052795, 360.0], [136.054398, 275.0], [136.055893, 159.0], [151.0578, 180.0], [151.059494, 243.0], [151.061295, 202.0], [151.063004, 120.0], [168.039505, 125.0], [168.041504, 198.0], [168.043594, 204.0], [168.0457, 132.0], [195.032806, 149.0], [195.0354, 122.0], [195.048294, 154.0], [195.050903, 192.0], [195.053497, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 200.0315 Da; putative annotation: N/A; putative formula: C2H9N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_34_52_EMR_04_45_VC_Ascentis_neg-EMR_04_45_VC:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342087", "EXTRACTSCAN": "20548", "SCANS": "20548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0901000000-d8087320d227159e6bb4"}, "peaks": [[129.033401, 26.0], [135.043503, 204.0], [137.026993, 18.0], [145.028305, 16.0], [147.044495, 179.0], [163.037704, 21.0], [164.0466, 59.0], [165.055298, 999.0], [299.092407, 120.0], [311.090698, 49.0], [329.101013, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 422.1601 Da; putative annotation: N/A; putative formula: C21H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342088", "EXTRACTSCAN": "20549", "SCANS": "20549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074s-8900000000-9e5b33d1650ec24d9b65"}, "peaks": [[53.978199, 238.0], [57.033699, 311.0], [57.720402, 247.0], [59.012901, 999.0], [64.766296, 301.0], [71.012901, 424.0], [72.992203, 877.0], [73.028603, 980.0], [75.007698, 625.0], [78.917999, 432.0], [83.012901, 374.0], [83.049103, 312.0], [85.028801, 499.0], [87.008003, 806.0], [87.044403, 263.0], [95.049103, 363.0], [95.147903, 254.0], [97.028603, 755.0], [99.007797, 612.0], [99.044296, 765.0], [101.023499, 428.0], [111.008301, 424.0], [111.044601, 532.0], [112.984802, 280.0], [113.023903, 532.0], [115.039398, 397.0], [116.927597, 401.0], [123.044998, 538.0], [125.023499, 409.0], [125.032997, 240.0], [125.0597, 346.0], [126.904602, 525.0], [127.040001, 512.0], [137.060394, 687.0], [139.0383, 347.0], [145.049896, 305.0], [151.039703, 351.0], [153.054901, 380.0], [160.8414, 877.0], [162.838593, 737.0], [167.070999, 286.0], [169.049103, 339.0], [177.091507, 343.0], [179.071396, 527.0], [225.773407, 605.0], [277.10849, 324.0], [585.228088, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 369.4388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.495000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342089", "EXTRACTSCAN": "20550", "SCANS": "20550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3910000000-2af1b5206b4af7976e32"}, "peaks": [[54.733501, 61.0], [58.560699, 73.0], [59.013699, 214.0], [59.965801, 69.0], [70.206902, 65.0], [70.353699, 64.0], [71.014, 163.0], [87.008904, 101.0], [89.024597, 368.0], [99.398003, 86.0], [101.024498, 264.0], [112.985802, 999.0], [113.024597, 138.0], [116.770302, 67.0], [127.001198, 165.0], [127.670303, 86.0], [129.205505, 67.0], [147.709, 71.0], [152.570694, 76.0], [161.046097, 115.0], [162.642197, 71.0], [172.090393, 77.0], [179.056595, 475.0], [183.418396, 80.0], [189.645096, 94.0], [206.898499, 114.0], [217.787506, 221.0], [221.0672, 190.0], [268.947113, 77.0], [325.67511, 74.0], [344.874298, 96.0], [386.00351, 90.0], [401.068512, 99.0], [437.675598, 72.0], [503.160889, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 894.2682 Da; putative annotation: N/A; putative formula: C56H46O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1055.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B5:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342090", "EXTRACTSCAN": "20551", "SCANS": "20551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9500000100-7fedc8d8794196d048b6"}, "peaks": [[66.624199, 47.0], [71.014, 100.0], [73.0299, 143.0], [81.913101, 47.0], [85.0299, 65.0], [87.0093, 125.0], [89.025101, 64.0], [96.960503, 999.0], [97.030197, 59.0], [101.025002, 186.0], [105.5084, 55.0], [113.0252, 162.0], [143.035202, 65.0], [161.046097, 292.0], [172.322006, 49.0], [175.025803, 103.0], [179.057297, 119.0], [216.912094, 91.0], [341.112, 65.0], [383.124908, 92.0], [549.045288, 66.0], [587.186523, 65.0], [647.202271, 117.0], [707.234619, 142.0], [749.246582, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 630.3802 Da; putative annotation: N/A; putative formula: C33H58O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342091", "EXTRACTSCAN": "20552", "SCANS": "20552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-8904000000-e8c875482bdc2835b1b5"}, "peaks": [[59.012901, 291.0], [59.728802, 215.0], [62.631699, 248.0], [67.425003, 232.0], [67.447601, 221.0], [70.376198, 235.0], [71.012802, 307.0], [72.991997, 268.0], [73.365799, 238.0], [73.497002, 233.0], [73.5457, 222.0], [75.007797, 231.0], [80.237198, 265.0], [82.377296, 233.0], [82.5168, 199.0], [85.028397, 265.0], [102.955902, 412.0], [112.984703, 664.0], [113.023499, 749.0], [137.107193, 216.0], [140.989502, 210.0], [143.361603, 227.0], [151.981995, 263.0], [156.874405, 204.0], [157.174301, 198.0], [176.259399, 251.0], [179.066895, 203.0], [193.035706, 276.0], [194.026001, 204.0], [285.196411, 221.0], [299.273499, 227.0], [303.507507, 999.0], [335.483093, 258.0], [337.157715, 226.0], [340.309998, 255.0], [353.678589, 236.0], [603.504517, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309327 Feruloyl Hexoside (isomer of 847) (delta mass: 208.0584 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:3274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342092", "EXTRACTSCAN": "20553", "SCANS": "20553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0902000000-8a5e195ae481f7371637"}, "peaks": [[100.099701, 34.0], [101.949799, 28.0], [115.499702, 31.0], [116.3311, 26.0], [119.688904, 25.0], [131.202393, 31.0], [131.270203, 25.0], [132.526001, 26.0], [134.036804, 66.0], [149.060699, 71.0], [173.547607, 225.0], [175.039703, 50.0], [178.026703, 87.0], [186.611298, 28.0], [193.050201, 999.0], [194.053604, 44.0], [235.061203, 37.0], [355.104187, 555.0], [356.103088, 34.0], [498.569305, 27.0], [517.15332, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-histamine; LC-tDDA; CE10 (delta mass: 51.0101 Da; putative annotation: N/A; putative formula: C3HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1062M_20210322_8wk_FBG:scan:9283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342093", "EXTRACTSCAN": "20554", "SCANS": "20554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2910000000-2ccf0d1c5b4cbc42fa01"}, "peaks": [[50.867199, 85.0], [57.361698, 96.0], [57.388, 90.0], [60.391399, 107.0], [62.906101, 94.0], [65.013397, 221.0], [67.0289, 93.0], [76.771797, 99.0], [80.028099, 85.0], [81.044601, 172.0], [81.823196, 92.0], [82.0289, 113.0], [83.023903, 126.0], [83.596802, 81.0], [83.685501, 90.0], [97.260002, 96.0], [105.044601, 99.0], [105.600403, 107.0], [106.039803, 190.0], [109.039497, 111.0], [120.055496, 338.0], [121.039497, 177.0], [122.097, 92.0], [125.343102, 96.0], [132.055496, 208.0], [133.039505, 169.0], [133.050705, 92.0], [134.034607, 255.0], [134.071106, 351.0], [135.055206, 103.0], [144.055405, 158.0], [146.070602, 88.0], [148.0504, 95.0], [158.054199, 104.0], [160.0504, 132.0], [161.045593, 222.0], [161.082108, 999.0], [162.066101, 311.0], [176.045502, 242.0], [176.056793, 99.0], [176.064697, 99.0], [176.081696, 350.0], [185.045807, 103.0], [203.056305, 305.0], [203.067795, 126.0], [203.075806, 119.0], [203.092896, 543.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 146.0302 Da; putative annotation: N/A; putative formula: C8H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:5766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342094", "EXTRACTSCAN": "20555", "SCANS": "20555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-43a3aedd4a5e7a186c88"}, "peaks": [[95.101898, 40.0], [103.778, 46.0], [129.045807, 55.0], [129.975998, 55.0], [148.7323, 71.0], [148.752106, 139.0], [163.038696, 205.0], [173.044098, 132.0], [173.535202, 350.0], [175.039001, 416.0], [191.054596, 999.0], [194.384903, 67.0], [249.656906, 74.0], [293.135803, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinoline-2,8-diol (delta mass: 161.0477 Da; putative annotation: N/A; putative formula: C9H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_5_H:scan:834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342095", "EXTRACTSCAN": "20556", "SCANS": "20556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-80052dcf390a49f997b7"}, "peaks": [[108.044197, 45.0], [116.927299, 17.0], [118.028503, 353.0], [118.925499, 17.0], [119.0317, 11.0], [132.044205, 309.0], [133.047501, 12.0], [134.023499, 28.0], [142.923798, 14.0], [158.060104, 13.0], [160.039398, 999.0], [161.043198, 37.0], [214.050507, 20.0], [275.08371, 28.0], [303.077515, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 173.0788 Da; putative annotation: N/A; putative formula: C8H16NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46RM_BESC-388-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run723:scan:1506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342096", "EXTRACTSCAN": "20557", "SCANS": "20557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0193000000-8615a0175de2e32603b8"}, "peaks": [[161.0457, 103.0], [173.498306, 75.0], [202.078796, 999.0], [202.101196, 97.0], [331.176086, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 54.0204 Da; putative annotation: N/A; putative formula: C2H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048164TP72_3Philic_P3b9_01_14265:scan:3092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342097", "EXTRACTSCAN": "20558", "SCANS": "20558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-2900000000-2833e2b6efbd0f38189b"}, "peaks": [[16.183701, 156.0], [34.969002, 260.0], [50.004398, 97.0], [58.0387, 85.0], [60.974602, 105.0], [71.014397, 90.0], [73.029701, 97.0], [76.970497, 321.0], [79.957603, 418.0], [80.4226, 44.0], [95.5009, 41.0], [96.959702, 129.0], [101.0056, 112.0], [102.010201, 92.0], [103.015198, 34.0], [108.046402, 131.0], [109.004402, 204.0], [114.010803, 255.0], [114.441803, 39.0], [117.020599, 122.0], [119.019402, 255.0], [120.977501, 131.0], [121.031303, 194.0], [124.007202, 209.0], [124.170998, 49.0], [124.195297, 44.0], [124.2304, 53.0], [124.607803, 49.0], [126.010002, 707.0], [128.016693, 80.0], [128.273895, 56.0], [135.055893, 90.0], [150.994598, 119.0], [153.020706, 999.0], [153.233002, 56.0], [154.028198, 97.0], [154.949493, 311.0], [156.037796, 109.0], [160.999802, 119.0], [162.055603, 51.0], [163.077896, 156.0], [164.450699, 51.0], [179.0233, 136.0], [179.060898, 185.0], [180.034805, 100.0], [180.258102, 36.0], [181.084793, 36.0], [182.034698, 78.0], [189.0215, 100.0], [189.474106, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 162.0314 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:10529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342098", "EXTRACTSCAN": "20559", "SCANS": "20559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005i-2941000000-09e14078ea45e7364e8d"}, "peaks": [[50.3675, 126.0], [52.601002, 125.0], [71.013199, 160.0], [73.388901, 166.0], [83.049797, 880.0], [86.189697, 144.0], [89.394699, 177.0], [101.024101, 135.0], [106.433998, 154.0], [112.985603, 213.0], [121.029503, 373.0], [127.016602, 142.0], [133.236893, 159.0], [135.0448, 185.0], [138.659607, 184.0], [147.044998, 180.0], [148.287994, 152.0], [149.104507, 139.0], [151.225693, 151.0], [161.024597, 237.0], [163.0401, 325.0], [163.287003, 151.0], [169.014206, 332.0], [175.0401, 821.0], [177.055603, 252.0], [179.035004, 676.0], [189.091797, 999.0], [193.0504, 354.0], [217.0504, 266.0], [221.045395, 319.0], [235.061096, 407.0], [235.218903, 158.0], [245.556396, 146.0], [251.056198, 527.0], [261.003815, 146.0], [265.072113, 255.0], [265.090088, 143.0], [281.066803, 521.0], [311.129211, 637.0], [312.129211, 146.0], [341.088287, 197.0], [348.174713, 160.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 78.0224 Da; putative annotation: N/A; putative formula: C4H2N2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_QC_01:scan:3295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342099", "EXTRACTSCAN": "20560", "SCANS": "20560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-3920000000-2faa146b2749f2a3b350"}, "peaks": [[57.035301, 65.0], [59.014301, 443.0], [71.011398, 27.0], [79.957603, 153.0], [80.962799, 48.0], [82.0308, 19.0], [85.028702, 59.0], [87.007599, 60.0], [89.025703, 61.0], [97.031799, 42.0], [113.022003, 57.0], [117.014297, 93.0], [124.0075, 548.0], [124.039703, 71.0], [125.027702, 191.0], [128.034607, 218.0], [129.022797, 97.0], [131.0354, 98.0], [161.043396, 204.0], [179.056396, 999.0], [221.065506, 143.0], [223.017899, 224.0], [238.989807, 132.0], [239.078705, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 110.1561 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_BG_B_P_Blank_L_028_NEG_11Oct16_Lola-WCSH8005:scan:774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342100", "EXTRACTSCAN": "20561", "SCANS": "20561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0390000000-f9847cf73e708ee10c40"}, "peaks": [[81.154297, 20.0], [83.190804, 39.0], [87.161301, 38.0], [97.167603, 22.0], [99.173798, 28.0], [101.103897, 23.0], [113.191704, 17.0], [114.070702, 48.0], [123.099403, 30.0], [125.168297, 31.0], [126.021202, 19.0], [127.150803, 231.0], [129.309402, 28.0], [139.166107, 27.0], [141.083694, 16.0], [150.1091, 23.0], [153.140701, 22.0], [155.222107, 15.0], [159.198303, 11.0], [163.234802, 42.0], [165.132401, 31.0], [167.160294, 77.0], [169.217606, 45.0], [177.323105, 45.0], [179.253693, 60.0], [181.292404, 21.0], [183.311996, 29.0], [197.215302, 15.0], [199.262497, 15.0], [201.155899, 81.0], [203.160797, 16.0], [209.115204, 54.0], [215.134903, 57.0], [217.167099, 13.0], [221.255493, 94.0], [222.166702, 15.0], [223.150894, 41.0], [223.990097, 17.0], [225.147903, 148.0], [237.205704, 24.0], [239.200699, 999.0], [240.221603, 42.0], [241.186005, 48.0], [247.344498, 14.0], [255.502899, 32.0], [264.475006, 17.0], [265.109406, 428.0], [266.228699, 43.0], [282.254608, 90.0], [283.28949, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 526.1394 Da; putative annotation: N/A; putative formula: C27H27O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_13_HILICneg:scan:14288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342101", "EXTRACTSCAN": "20562", "SCANS": "20562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mdj-5921020000-707891bbc564049b7a53"}, "peaks": [[54.938, 206.0], [59.014099, 398.0], [66.197701, 184.0], [71.014, 277.0], [73.0298, 561.0], [89.024498, 409.0], [97.029404, 281.0], [101.024399, 707.0], [102.027298, 229.0], [102.392998, 188.0], [113.024399, 287.0], [143.035995, 242.0], [161.045593, 999.0], [162.050797, 220.0], [163.050095, 325.0], [166.649902, 191.0], [167.451294, 228.0], [179.056, 482.0], [221.067093, 465.0], [222.071304, 383.0], [228.081696, 200.0], [342.114014, 248.0], [343.114197, 365.0], [383.123291, 273.0], [427.133514, 389.0], [547.177002, 737.0], [583.566772, 202.0], [589.192871, 258.0], [705.188904, 397.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 426.1394 Da; putative annotation: N/A; putative formula: C20H23N6OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_4_HILICneg:scan:14245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342102", "EXTRACTSCAN": "20563", "SCANS": "20563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6900000000-cef16ab57ebf8584e79f"}, "peaks": [[59.014301, 244.0], [64.076599, 197.0], [71.014198, 278.0], [76.661903, 205.0], [85.029602, 444.0], [89.024696, 577.0], [101.024902, 317.0], [113.024399, 999.0], [156.016602, 204.0], [161.046494, 907.0], [179.056503, 299.0], [291.675598, 245.0], [383.121887, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1220.773 Da; putative annotation: N/A; putative formula: C78H110O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1399.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:540_SFG-WM_n:scan:4633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342103", "EXTRACTSCAN": "20564", "SCANS": "20564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1901000000-c6885156864858087d7d"}, "peaks": [[89.0233, 517.0], [90.2892, 122.0], [101.023399, 467.0], [109.632202, 120.0], [111.9403, 152.0], [113.023697, 281.0], [119.033897, 210.0], [143.034393, 225.0], [154.050598, 999.0], [154.973801, 122.0], [161.045395, 203.0], [161.961807, 119.0], [166.050705, 156.0], [179.054901, 229.0], [182.852493, 118.0], [184.060303, 335.0], [214.744507, 126.0], [305.032104, 309.0], [305.065399, 166.0], [564.532471, 246.0], [565.965027, 141.0], [726.581726, 160.0], [873.070129, 155.0], [1344.291504, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B10:scan:2762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342104", "EXTRACTSCAN": "20565", "SCANS": "20565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9370000000-d2ac86dbff66c24b4d97"}, "peaks": [[59.013699, 542.0], [67.089798, 99.0], [71.013901, 146.0], [71.270897, 137.0], [78.959099, 89.0], [85.029701, 84.0], [89.0242, 329.0], [92.9282, 79.0], [92.995796, 113.0], [95.079201, 81.0], [98.906898, 101.0], [99.9263, 103.0], [100.904602, 97.0], [101.024498, 192.0], [112.985802, 124.0], [113.0242, 100.0], [116.928596, 142.0], [142.615997, 86.0], [163.556396, 100.0], [253.093002, 999.0], [278.985413, 194.0], [299.259613, 462.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 500.2445 Da; putative annotation: N/A; putative formula: C25H40O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:3335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342105", "EXTRACTSCAN": "20566", "SCANS": "20566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmr-8902611000-bedeb15b66f689f447b9"}, "peaks": [[59.012402, 456.0], [71.012497, 742.0], [73.028, 325.0], [75.0075, 49.0], [80.963898, 48.0], [83.012497, 66.0], [85.028099, 555.0], [89.023102, 237.0], [99.0075, 152.0], [101.023102, 999.0], [102.026299, 73.0], [113.0233, 483.0], [120.080399, 148.0], [131.033905, 203.0], [136.076004, 70.0], [140.070404, 266.0], [143.033997, 54.0], [161.045303, 151.0], [163.061295, 72.0], [164.070404, 149.0], [168.065704, 51.0], [203.058701, 45.0], [205.071701, 61.0], [281.344391, 46.0], [292.124695, 71.0], [293.130096, 78.0], [305.151398, 53.0], [313.119507, 46.0], [325.121002, 195.0], [335.104095, 47.0], [336.111206, 56.0], [337.121704, 154.0], [343.131287, 75.0], [372.171692, 48.0], [387.424408, 45.0], [390.182312, 167.0], [402.183899, 134.0], [414.1828, 181.0], [418.179413, 252.0], [432.194092, 294.0], [436.187012, 151.0], [459.180206, 217.0], [476.184387, 283.0], [477.192902, 403.0], [544.776123, 57.0], [555.258118, 148.0], [573.274414, 132.0], [599.253174, 218.0], [617.261414, 310.0], [649.284729, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-6-carboxamide, N-hydroxy-1-[(4-methoxyphenyl)methyl]- (delta mass: 119.016 Da; putative annotation: N/A; putative formula: C10HNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P1:scan:12378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342106", "EXTRACTSCAN": "20567", "SCANS": "20567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0290000000-96265105816ef3a6fe9b"}, "peaks": [[114.026199, 480.0], [115.021004, 704.0], [234.051605, 395.0], [235.039597, 529.0], [235.042099, 999.0], [235.046906, 408.0], [277.088898, 542.0], [277.091492, 310.0], [277.094208, 295.0], [277.094208, 385.0], [277.721405, 103.0], [357.3992, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 105.042 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:2091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342107", "EXTRACTSCAN": "20568", "SCANS": "20568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tf-0940000000-cf462a6315459e9b1bcf"}, "peaks": [[87.008102, 159.0], [104.033501, 261.0], [112.029701, 543.0], [124.075897, 190.0], [142.087402, 407.0], [155.083206, 532.0], [155.119003, 638.0], [168.068604, 775.0], [181.103607, 230.0], [243.097504, 999.0], [273.111786, 565.0], [273.165802, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 142.9742 Da; putative annotation: N/A; putative formula: H-2N7OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:4829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342108", "EXTRACTSCAN": "20569", "SCANS": "20569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1920000000-add61edd9c99365be76f"}, "peaks": [[53.937801, 13.0], [56.961399, 10.0], [58.0331, 11.0], [58.9277, 12.0], [63.781898, 13.0], [68.362801, 13.0], [69.695602, 11.0], [69.797501, 11.0], [70.532501, 13.0], [72.008499, 16.0], [76.763901, 12.0], [80.343102, 11.0], [80.619698, 12.0], [87.9692, 14.0], [91.237602, 14.0], [101.0242, 95.0], [108.568901, 14.0], [111.008598, 34.0], [122.205299, 12.0], [125.445999, 14.0], [129.0401, 15.0], [140.843201, 13.0], [144.081894, 17.0], [146.938507, 44.0], [147.045105, 130.0], [149.024307, 26.0], [151.040695, 14.0], [164.065994, 13.0], [164.071594, 999.0], [165.055405, 26.0], [165.074905, 52.0], [177.019104, 37.0], [186.969604, 22.0], [190.928802, 20.0], [201.055206, 84.0], [202.059097, 23.0], [205.014297, 23.0], [206.082001, 21.0], [209.045593, 21.0], [219.066101, 37.0], [236.092606, 35.0], [237.076599, 31.0], [245.046005, 41.0], [263.020111, 37.0], [263.055511, 89.0], [325.05661, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 455.3619 Da; putative annotation: N/A; putative formula: C27H53NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "648.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-10_neg_1:scan:4172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342109", "EXTRACTSCAN": "20570", "SCANS": "20570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9530406000-ba46dbd241fa07c4be37"}, "peaks": [[52.484699, 12.0], [57.033401, 36.0], [59.012798, 159.0], [69.033501, 15.0], [71.012802, 339.0], [72.043404, 38.0], [72.992104, 108.0], [73.028397, 27.0], [75.003998, 12.0], [75.007797, 121.0], [85.028503, 347.0], [87.007896, 138.0], [89.023102, 45.0], [95.012703, 37.0], [99.007698, 105.0], [101.023399, 21.0], [103.002197, 26.0], [113.023399, 447.0], [115.002701, 45.0], [117.018303, 26.0], [129.017899, 16.0], [131.034607, 17.0], [137.951096, 11.0], [157.013504, 35.0], [175.024399, 58.0], [185.117996, 101.0], [193.034805, 39.0], [197.190903, 50.0], [210.148804, 39.0], [211.133499, 34.0], [213.149704, 70.0], [218.771393, 75.0], [228.160797, 87.0], [229.143799, 30.0], [243.195694, 66.0], [246.171204, 53.0], [256.154694, 58.0], [268.227997, 38.0], [346.348785, 11.0], [436.34491, 21.0], [454.354095, 283.0], [472.288086, 19.0], [472.364502, 350.0], [482.353394, 12.0], [514.372375, 24.0], [582.915527, 11.0], [586.397705, 127.0], [604.406921, 38.0], [630.386475, 68.0], [648.396973, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 27.9939 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "186.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool4_20230523055945:scan:1181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342110", "EXTRACTSCAN": "20571", "SCANS": "20571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-1900000000-2d77599fbff4009482fa"}, "peaks": [[52.831001, 143.0], [68.702103, 180.0], [71.146202, 173.0], [78.205399, 147.0], [79.777496, 147.0], [116.049797, 443.0], [125.095802, 223.0], [128.049805, 999.0], [130.065506, 498.0], [136.556793, 154.0], [143.324493, 150.0], [157.052795, 807.0], [158.059998, 943.0], [174.056, 239.0], [186.056, 888.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 52.0316 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep3:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342111", "EXTRACTSCAN": "20572", "SCANS": "20572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9320000000-ab3d51ae16992ae62f03"}, "peaks": [[55.018299, 59.0], [57.0345, 608.0], [59.013802, 263.0], [64.022102, 49.0], [69.0345, 551.0], [71.013802, 297.0], [71.050797, 56.0], [72.992996, 126.0], [73.029701, 91.0], [75.004997, 79.0], [75.008904, 999.0], [80.965202, 95.0], [81.034698, 270.0], [82.988503, 50.0], [83.049698, 54.0], [85.029602, 551.0], [89.0243, 90.0], [97.029198, 71.0], [99.045097, 477.0], [99.926102, 103.0], [101.0242, 136.0], [110.443901, 56.0], [113.024498, 98.0], [116.928596, 403.0], [119.441002, 59.0], [127.051201, 66.0], [143.035095, 73.0], [145.050598, 954.0], [172.885406, 95.0], [178.947998, 60.0], [189.040298, 134.0], [200.881195, 111.0], [219.534393, 53.0], [247.028702, 86.0], [247.083099, 261.0], [247.119598, 864.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 202.1726 Da; putative annotation: N/A; putative formula: C15H22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342112", "EXTRACTSCAN": "20573", "SCANS": "20573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-8968000000-c737b633403693beffd8"}, "peaks": [[57.0336, 14.0], [58.0051, 15.0], [59.012901, 339.0], [69.912598, 10.0], [71.013, 212.0], [71.016998, 17.0], [72.992401, 11.0], [73.028702, 56.0], [75.007797, 14.0], [83.0131, 23.0], [85.0289, 145.0], [89.023804, 165.0], [91.8909, 14.0], [97.029099, 11.0], [98.060898, 23.0], [101.024002, 84.0], [109.029297, 39.0], [114.055603, 18.0], [140.071701, 71.0], [159.294693, 12.0], [194.103104, 247.0], [199.170197, 628.0], [212.201797, 528.0], [212.222504, 16.0], [213.186493, 15.0], [236.202194, 24.0], [248.201401, 18.0], [254.213196, 31.0], [270.243286, 11.0], [284.22229, 16.0], [298.239197, 103.0], [358.259186, 59.0], [376.270111, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 630.2751 Da; putative annotation: N/A; putative formula: C40H44N2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090267:Blank_30mg_LC_neg_Direct:scan:5458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342113", "EXTRACTSCAN": "20574", "SCANS": "20574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024j-7902000100-1fcd817342f90eda2ce2"}, "peaks": [[55.0187, 194.0], [59.013699, 368.0], [64.699303, 179.0], [70.2687, 190.0], [71.013901, 999.0], [72.992699, 178.0], [83.014, 435.0], [85.029701, 213.0], [89.0243, 202.0], [96.960197, 403.0], [97.029503, 206.0], [99.008499, 308.0], [101.0243, 385.0], [113.0243, 546.0], [114.428398, 178.0], [125.0243, 240.0], [139.0401, 196.0], [143.036407, 181.0], [157.050598, 601.0], [161.045395, 846.0], [168.096893, 178.0], [171.066406, 510.0], [173.957397, 201.0], [175.0616, 845.0], [227.804001, 193.0], [285.546204, 192.0], [302.454803, 431.0], [302.490112, 259.0], [305.124512, 238.0], [351.128296, 292.0], [365.146912, 352.0], [648.43689, 205.0], [706.990601, 311.0], [745.314209, 587.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 92.0102 Da; putative annotation: N/A; putative formula: C2H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_G:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342114", "EXTRACTSCAN": "20575", "SCANS": "20575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3900000000-bcd6ee38473b2e5a2864"}, "peaks": [[58.0284, 64.0], [59.012402, 54.0], [66.033501, 58.0], [67.017502, 44.0], [80.049103, 34.0], [81.033096, 53.0], [84.043999, 19.0], [85.028, 12.0], [96.044098, 135.0], [97.028099, 29.0], [97.047401, 19.0], [98.059799, 59.0], [108.044197, 999.0], [109.047501, 184.0], [110.0233, 18.0], [110.059502, 24.0], [123.007599, 31.0], [125.095901, 41.0], [126.054802, 76.0], [127.058701, 12.0], [138.054901, 198.0], [139.058197, 42.0], [152.034302, 11.0], [158.045105, 17.0], [174.057999, 18.0], [182.045502, 12.0], [192.068695, 19.0], [200.173203, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 321.1706 Da; putative annotation: N/A; putative formula: C14H28NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:7954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342115", "EXTRACTSCAN": "20576", "SCANS": "20576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9700000000-205915c15fed345d78be"}, "peaks": [[50.904202, 79.0], [51.3055, 67.0], [52.721802, 74.0], [54.750099, 84.0], [71.012199, 153.0], [72.991501, 441.0], [75.007301, 420.0], [85.028, 478.0], [85.0326, 83.0], [92.107498, 201.0], [92.112701, 120.0], [95.011902, 159.0], [103.002403, 224.0], [108.901299, 104.0], [113.023201, 999.0], [144.146194, 101.0], [156.761093, 128.0], [192.418503, 117.0], [193.034103, 230.0], [216.634995, 97.0], [266.132904, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 838.6132 Da; putative annotation: N/A; putative formula: C56H78N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1017.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-WM_n:scan:6261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342116", "EXTRACTSCAN": "20577", "SCANS": "20577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900001000-4ac0d7ae4304f257c7f2"}, "peaks": [[81.375397, 49.0], [83.012802, 76.0], [85.028397, 100.0], [87.007896, 70.0], [89.017799, 97.0], [89.023499, 999.0], [90.027199, 113.0], [95.012802, 114.0], [97.028702, 101.0], [101.023399, 966.0], [102.026901, 64.0], [105.425102, 54.0], [113.023399, 750.0], [119.034103, 304.0], [131.034195, 110.0], [143.033707, 170.0], [161.044998, 232.0], [179.054901, 275.0], [189.923904, 47.0], [196.187393, 48.0], [204.508606, 59.0], [221.066193, 158.0], [222.492905, 48.0], [305.04071, 166.0], [366.35199, 61.0], [464.203613, 60.0], [611.816711, 58.0], [646.605713, 89.0], [647.624573, 262.0], [925.486511, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 266.1885 Da; putative annotation: N/A; putative formula: C16H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001-166-1:scan:903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342117", "EXTRACTSCAN": "20578", "SCANS": "20578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-55f30438e8aa35f98c0f"}, "peaks": [[51.156799, 18.0], [56.403599, 17.0], [59.438499, 23.0], [59.938599, 29.0], [60.426102, 17.0], [62.298901, 19.0], [65.588501, 18.0], [67.259003, 22.0], [71.439903, 23.0], [81.115402, 19.0], [97.029999, 67.0], [99.045303, 48.0], [102.013603, 24.0], [121.873001, 21.0], [143.035095, 999.0], [143.046295, 34.0], [203.044601, 20.0], [246.710297, 21.0], [317.398285, 21.0], [409.223785, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 234.1263 Da; putative annotation: N/A; putative formula: C15H14N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_044:scan:3581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342118", "EXTRACTSCAN": "20579", "SCANS": "20579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9310000000-58f449599697b4f7df85"}, "peaks": [[52.8871, 170.0], [55.0173, 175.0], [57.033298, 988.0], [59.0126, 999.0], [71.012398, 287.0], [71.049202, 299.0], [72.992302, 470.0], [73.028198, 660.0], [73.037697, 157.0], [83.048897, 291.0], [85.027802, 319.0], [85.064598, 283.0], [87.007103, 540.0], [87.043999, 222.0], [96.958801, 331.0], [97.027802, 261.0], [97.063698, 207.0], [99.0065, 190.0], [99.044296, 288.0], [109.063301, 319.0], [111.043404, 222.0], [111.079399, 206.0], [113.023003, 251.0], [115.037102, 208.0], [125.096603, 280.0], [135.078094, 211.0], [137.096802, 220.0], [139.075195, 274.0], [163.111298, 277.0], [177.127808, 227.0], [217.1577, 241.0], [261.183502, 364.0], [279.196594, 301.0], [323.184906, 350.0], [367.180389, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100904 D-(-)-Mannitol|Mannite|Cordycepic acid|Manita|Manicol|Mannidex|Osmosal|Diosmol|Isotol|Mannigen|Mannitolum|Resectisol|Manna sugar|1,2,3,4,5,6-Hexanehexol|Osmitrol (delta mass: 432.1281 Da; putative annotation: N/A; putative formula: C19H20N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:2277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342119", "EXTRACTSCAN": "20580", "SCANS": "20580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-5921400000-d8ec3d083075b38aebfc"}, "peaks": [[51.003201, 139.0], [51.834, 154.0], [69.033203, 319.0], [71.012299, 370.0], [89.023003, 537.0], [101.023003, 419.0], [119.0336, 325.0], [121.028397, 741.0], [179.055099, 368.0], [181.070801, 683.0], [192.707901, 194.0], [223.061096, 308.0], [228.190308, 184.0], [241.603394, 191.0], [260.251892, 170.0], [370.205414, 201.0], [371.099487, 339.0], [403.125305, 999.0], [479.652893, 224.0], [529.72998, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 168.026 Da; putative annotation: N/A; putative formula: C8H10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342120", "EXTRACTSCAN": "20581", "SCANS": "20581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-0903010000-7a68f644a32f65070c85"}, "peaks": [[119.034203, 46.0], [122.040604, 139.0], [149.067307, 204.0], [160.015198, 635.0], [161.017502, 106.0], [161.027603, 186.0], [175.033798, 969.0], [175.0513, 305.0], [255.159897, 201.0], [337.106293, 999.0], [505.252289, 282.0], [505.274414, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,7-Trimethyl-4(1H)-quinolinone (delta mass: 60.0259 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T5.30.LWS1_neg:scan:2667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342121", "EXTRACTSCAN": "20582", "SCANS": "20582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0920000000-4fe66e47fa4d3fb3aad1"}, "peaks": [[144.082199, 14.0], [170.060501, 12.0], [171.068405, 28.0], [172.075104, 46.0], [184.077606, 13.0], [185.086502, 21.0], [186.092804, 999.0], [186.317001, 10.0], [187.0961, 180.0], [188.099106, 17.0], [209.087601, 16.0], [210.092499, 37.0], [228.103394, 192.0], [229.101807, 21.0], [246.114105, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 352.1025 Da; putative annotation: N/A; putative formula: C15H20N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342122", "EXTRACTSCAN": "20583", "SCANS": "20583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-2910110010-0efb23d55e74e1ed7ed8"}, "peaks": [[78.161697, 32.0], [83.013298, 115.0], [83.129501, 39.0], [85.029198, 262.0], [87.008301, 134.0], [89.024101, 263.0], [95.014099, 40.0], [97.029198, 213.0], [99.008904, 36.0], [101.0243, 969.0], [110.364403, 33.0], [112.255798, 31.0], [113.024498, 521.0], [119.035103, 159.0], [125.024498, 60.0], [127.0401, 44.0], [131.035004, 350.0], [143.035294, 232.0], [150.976303, 37.0], [161.024994, 45.0], [161.0457, 999.0], [169.943893, 34.0], [179.056305, 459.0], [221.067001, 188.0], [245.066498, 131.0], [263.078796, 177.0], [282.698608, 37.0], [323.099304, 185.0], [341.109711, 73.0], [395.121399, 60.0], [421.031586, 49.0], [467.141693, 150.0], [485.15329, 270.0], [511.529205, 34.0], [527.161987, 186.0], [587.183899, 68.0], [599.186829, 158.0], [647.2005, 158.0], [659.203918, 67.0], [670.659973, 37.0], [698.869507, 36.0], [731.228088, 135.0], [809.257019, 722.0], [809.760925, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 366.2414 Da; putative annotation: N/A; putative formula: C22H38S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342123", "EXTRACTSCAN": "20584", "SCANS": "20584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-9805080000-6f2dc24eda6896a383b0"}, "peaks": [[71.012299, 151.0], [72.9916, 98.0], [73.050499, 60.0], [75.007301, 432.0], [78.831902, 60.0], [78.957603, 68.0], [83.011902, 77.0], [85.028, 158.0], [87.007301, 192.0], [87.043602, 195.0], [96.008102, 70.0], [103.001602, 68.0], [111.007103, 170.0], [113.0233, 175.0], [115.714104, 61.0], [129.018005, 256.0], [140.033798, 350.0], [153.401001, 62.0], [177.979401, 73.0], [181.122299, 231.0], [262.353302, 71.0], [335.223389, 426.0], [365.234314, 540.0], [481.530914, 72.0], [545.120422, 84.0], [573.288879, 317.0], [591.303589, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 167.0139 Da; putative annotation: N/A; putative formula: C7H6NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_1_of_4_MeOHExt__Run14:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342124", "EXTRACTSCAN": "20585", "SCANS": "20585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3591000000-ddd4775c6b8b2109a911"}, "peaks": [[52.345798, 16.0], [57.104, 19.0], [57.2104, 20.0], [59.012402, 105.0], [61.987, 50.0], [65.1604, 17.0], [68.4412, 20.0], [71.012497, 140.0], [73.802597, 18.0], [86.332802, 21.0], [89.023102, 335.0], [101.023201, 100.0], [113.022903, 44.0], [116.070396, 29.0], [119.033302, 181.0], [120.752701, 21.0], [143.033905, 83.0], [156.099594, 21.0], [161.044693, 42.0], [174.907104, 42.0], [177.526398, 22.0], [179.055298, 612.0], [212.849396, 20.0], [224.9207, 34.0], [225.919006, 86.0], [248.9729, 224.0], [268.910706, 257.0], [269.909698, 999.0], [269.940887, 45.0], [270.911591, 325.0], [276.639801, 21.0], [313.936188, 86.0], [345.226898, 100.0], [346.182007, 39.0], [346.231689, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 110.0739 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S56_neg_1:scan:782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342125", "EXTRACTSCAN": "20586", "SCANS": "20586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4940000000-6ae71672a8ed7734f28c"}, "peaks": [[57.0336, 231.0], [59.012798, 388.0], [71.012901, 303.0], [73.028603, 263.0], [83.0494, 197.0], [85.028503, 506.0], [87.007599, 276.0], [87.044403, 181.0], [97.028503, 184.0], [97.065102, 163.0], [99.043999, 405.0], [101.023598, 130.0], [109.028702, 126.0], [109.064796, 301.0], [111.043999, 273.0], [113.0597, 184.0], [115.038902, 161.0], [121.064796, 196.0], [123.044296, 263.0], [125.059799, 387.0], [127.039497, 177.0], [135.081207, 156.0], [137.059998, 393.0], [139.0392, 128.0], [139.075394, 292.0], [141.054901, 215.0], [147.043701, 133.0], [149.060501, 188.0], [151.075897, 246.0], [153.054794, 216.0], [153.0914, 136.0], [155.070206, 138.0], [161.095993, 166.0], [165.055801, 175.0], [165.0914, 183.0], [167.070602, 267.0], [177.091003, 141.0], [179.071594, 259.0], [179.107605, 156.0], [191.070999, 137.0], [193.086105, 178.0], [195.103394, 136.0], [205.087708, 179.0], [205.123199, 152.0], [223.098297, 200.0], [285.006409, 143.0], [285.059906, 220.0], [285.096802, 906.0], [285.134796, 999.0], [285.169708, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-imidazol-5-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:102040 (delta mass: 162.0495 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53LM_BESC-56-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run211:scan:846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342126", "EXTRACTSCAN": "20587", "SCANS": "20587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1090200000-62b2e1d17473f35a3db9"}, "peaks": [[61.987701, 164.0], [63.9921, 24.0], [112.987999, 11.0], [125.024498, 50.0], [126.028, 15.0], [152.012604, 16.0], [166.027298, 12.0], [230.035797, 15.0], [243.102905, 30.0], [244.106003, 69.0], [269.081909, 10.0], [270.08609, 22.0], [287.09259, 379.0], [288.096008, 999.0], [330.107788, 11.0], [450.093109, 202.0], [450.149811, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 25.9419 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E34_NEG:scan:95", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342127", "EXTRACTSCAN": "20588", "SCANS": "20588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9400000000-08685c484f496b427143"}, "peaks": [[55.017601, 537.0], [56.375301, 49.0], [57.033199, 200.0], [59.012501, 164.0], [60.827099, 54.0], [62.4053, 59.0], [65.321404, 54.0], [69.033501, 116.0], [70.188797, 210.0], [70.932297, 47.0], [71.012299, 283.0], [71.049004, 159.0], [72.991699, 154.0], [73.028099, 357.0], [75.007401, 90.0], [75.910896, 50.0], [78.9534, 88.0], [78.957703, 939.0], [79.226799, 50.0], [79.956001, 155.0], [80.963699, 122.0], [82.057098, 61.0], [83.012497, 999.0], [83.049004, 323.0], [85.028198, 177.0], [87.007301, 129.0], [87.0439, 57.0], [97.028, 113.0], [99.007401, 515.0], [101.023102, 381.0], [106.181297, 48.0], [109.028, 133.0], [109.039497, 64.0], [112.630501, 50.0], [115.038597, 58.0], [125.022903, 66.0], [127.002098, 529.0], [127.038696, 149.0], [145.049301, 202.0], [161.023499, 72.0], [171.028397, 150.0], [188.863297, 151.0], [189.003906, 278.0], [189.018906, 70.0], [189.039001, 431.0], [189.055496, 105.0], [189.074799, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 20.0894 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F3:scan:1053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342128", "EXTRACTSCAN": "20589", "SCANS": "20589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i7i-4900000000-f4d026cbdecf1c3e89ad"}, "peaks": [[52.814301, 171.0], [55.464401, 157.0], [56.801899, 153.0], [59.013199, 374.0], [62.063801, 168.0], [63.887402, 158.0], [69.766296, 154.0], [71.013298, 290.0], [71.2397, 179.0], [73.029198, 277.0], [77.499298, 167.0], [87.8312, 179.0], [93.836998, 187.0], [98.971802, 274.0], [101.024597, 549.0], [102.780701, 168.0], [113.024597, 227.0], [113.9916, 188.0], [127.815903, 175.0], [134.158493, 168.0], [137.024902, 424.0], [139.077393, 230.0], [151.004807, 304.0], [161.045395, 946.0], [166.027496, 999.0], [181.051498, 484.0], [181.0728, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:1254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342129", "EXTRACTSCAN": "20590", "SCANS": "20590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-9300000000-31a4feaaedc3715abcbb"}, "peaks": [[53.333401, 35.0], [56.300598, 33.0], [59.012798, 793.0], [60.129101, 29.0], [71.012703, 321.0], [72.991997, 36.0], [73.337601, 32.0], [73.433296, 28.0], [75.007698, 999.0], [78.094002, 37.0], [87.007599, 37.0], [88.986702, 41.0], [89.0233, 300.0], [98.259102, 34.0], [101.023399, 510.0], [108.944099, 31.0], [110.778297, 29.0], [113.023102, 36.0], [115.494499, 29.0], [119.033897, 350.0], [125.741699, 30.0], [160.215393, 35.0], [196.393997, 31.0], [218.998505, 62.0], [227.820404, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 380.0694 Da; putative annotation: N/A; putative formula: C25H16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342130", "EXTRACTSCAN": "20591", "SCANS": "20591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a6-2559050300-316255b4d1fac839ff41"}, "peaks": [[59.012501, 98.0], [67.6717, 84.0], [82.1306, 77.0], [87.3992, 74.0], [89.023003, 104.0], [124.488098, 77.0], [128.650406, 81.0], [152.519608, 71.0], [173.044495, 327.0], [179.033493, 85.0], [189.006302, 84.0], [191.055405, 352.0], [218.569595, 85.0], [223.695908, 78.0], [229.012802, 102.0], [231.065994, 650.0], [275.055511, 190.0], [298.425507, 88.0], [338.040894, 86.0], [339.049591, 141.0], [339.084686, 432.0], [341.102814, 765.0], [385.091614, 388.0], [541.133179, 114.0], [559.145508, 999.0], [721.171387, 421.0], [721.436584, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1078.475 Da; putative annotation: N/A; putative formula: C82H62O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1239.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_GG2_01_3232:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342131", "EXTRACTSCAN": "20592", "SCANS": "20592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2910000000-4a9884e36c4b8eca1d40"}, "peaks": [[71.014603, 336.0], [85.028603, 82.0], [86.001503, 116.0], [87.014702, 228.0], [99.011803, 124.0], [101.025803, 519.0], [109.028397, 70.0], [113.024002, 638.0], [121.952904, 78.0], [125.023499, 217.0], [131.037903, 115.0], [143.037796, 503.0], [149.043503, 61.0], [161.0457, 642.0], [162.049393, 75.0], [191.040604, 130.0], [203.057999, 78.0], [210.9944, 65.0], [221.0625, 115.0], [245.073303, 65.0], [280.000488, 62.0], [283.012787, 72.0], [293.082397, 109.0], [316.992615, 100.0], [331.235107, 87.0], [344.038086, 108.0], [353.104492, 60.0], [443.27771, 70.0], [473.259399, 48.0], [507.282806, 59.0], [541.234314, 44.0], [553.272583, 62.0], [605.331177, 390.0], [606.368713, 52.0], [628.0896, 32.0], [713.361572, 74.0], [737.224915, 68.0], [766.363586, 76.0], [899.437622, 105.0], [1061.488892, 177.0], [1062.49585, 42.0], [1099.387451, 51.0], [1146.434448, 51.0], [1191.501221, 34.0], [1192.720581, 42.0], [1193.021729, 33.0], [1193.529053, 999.0], [1194.539185, 542.0], [1195.539795, 98.0], [1217.546143, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 135.0085 Da; putative annotation: N/A; putative formula: C3H6NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:4760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342132", "EXTRACTSCAN": "20593", "SCANS": "20593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdr-1920000000-e2b9f98724cc07b66995"}, "peaks": [[41.998402, 133.0], [56.014301, 15.0], [71.992599, 52.0], [74.0075, 212.0], [82.031303, 112.0], [100.004204, 288.0], [128.035507, 730.0], [151.049194, 455.0], [169.061493, 999.0], [175.016693, 54.0], [185.0354, 434.0], [203.046906, 234.0], [286.046295, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Blood Group B Trisaccharide (delta mass: 137.8332 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342133", "EXTRACTSCAN": "20594", "SCANS": "20594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9b-2900000000-ddf12da338d586efdec5"}, "peaks": [[59.0131, 206.0], [71.013901, 360.0], [73.028702, 214.0], [78.960602, 172.0], [79.956703, 248.0], [85.029297, 233.0], [89.024002, 701.0], [96.959602, 922.0], [101.024498, 999.0], [103.003502, 244.0], [109.029297, 191.0], [113.0242, 286.0], [117.035202, 153.0], [119.0345, 159.0], [119.050003, 213.0], [125.023804, 483.0], [134.037003, 220.0], [135.046295, 327.0], [145.029404, 868.0], [151.003998, 481.0], [151.039398, 193.0], [152.994995, 188.0], [153.092102, 226.0], [160.017105, 280.0], [161.026093, 267.0], [161.039505, 128.0], [161.048996, 259.0], [163.039902, 322.0], [165.057205, 445.0], [167.033905, 217.0], [171.1017, 321.0], [173.042007, 140.0], [175.038605, 639.0], [179.036499, 288.0], [179.067398, 145.0], [181.049805, 227.0], [183.139206, 192.0], [191.056793, 405.0], [193.049805, 390.0], [195.066406, 429.0], [215.164093, 147.0], [233.087708, 156.0], [273.076385, 136.0], [301.035889, 169.0], [327.216492, 182.0], [329.234009, 419.0], [331.251312, 173.0], [411.204803, 205.0], [469.161102, 346.0], [487.346588, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 86.073 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:9557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342134", "EXTRACTSCAN": "20595", "SCANS": "20595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-5970000000-2323e6a2754c811afeca"}, "peaks": [[59.012901, 404.0], [71.013, 313.0], [85.028503, 319.0], [89.023399, 146.0], [100.279999, 108.0], [101.023697, 182.0], [101.713799, 128.0], [113.023903, 174.0], [158.863098, 114.0], [163.060593, 999.0], [163.408096, 100.0], [179.066696, 103.0], [201.688995, 118.0], [221.768494, 189.0], [248.973007, 631.0], [249.040695, 405.0], [249.076004, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:3546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342135", "EXTRACTSCAN": "20596", "SCANS": "20596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-5910000000-3dc430075a4896641ecf"}, "peaks": [[59.013, 471.0], [71.012802, 304.0], [89.023399, 999.0], [101.0233, 208.0], [101.716698, 133.0], [113.023697, 471.0], [128.033997, 171.0], [131.034195, 406.0], [133.178299, 141.0], [147.199097, 118.0], [149.044907, 738.0], [179.059799, 134.0], [191.055893, 157.0], [210.495102, 118.0], [222.345398, 152.0], [271.680786, 149.0], [316.289001, 132.0], [322.427704, 128.0], [517.090881, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 108.1035 Da; putative annotation: N/A; putative formula: C7H12N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F4:scan:1270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342136", "EXTRACTSCAN": "20597", "SCANS": "20597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4923000000-e08719bf9422ec2bee7c"}, "peaks": [[52.260399, 99.0], [52.481201, 111.0], [58.2355, 107.0], [59.013199, 192.0], [62.464401, 93.0], [65.321602, 115.0], [72.545502, 122.0], [75.008202, 265.0], [115.076599, 161.0], [121.029503, 999.0], [125.096901, 311.0], [125.175903, 117.0], [134.721802, 112.0], [150.310303, 116.0], [155.108704, 159.0], [171.102707, 183.0], [187.098907, 171.0], [201.113693, 360.0], [206.228699, 131.0], [215.129105, 219.0], [313.237396, 203.0], [371.203613, 244.0], [371.244507, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 32.0259 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:9835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342137", "EXTRACTSCAN": "20598", "SCANS": "20598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ra-7922300000-457f30d4dec3fc6e1a93"}, "peaks": [[57.755001, 160.0], [59.013199, 785.0], [66.533401, 206.0], [71.013298, 576.0], [73.604698, 194.0], [74.011398, 222.0], [74.135201, 194.0], [89.024101, 623.0], [91.914703, 308.0], [99.453201, 208.0], [101.0242, 472.0], [108.912102, 247.0], [113.0242, 455.0], [118.454102, 215.0], [125.0243, 365.0], [126.904503, 260.0], [133.151001, 209.0], [142.567703, 209.0], [153.940399, 192.0], [169.014297, 590.0], [174.955795, 494.0], [193.9142, 224.0], [215.860306, 213.0], [295.134399, 680.0], [300.998108, 211.0], [304.912415, 382.0], [313.145111, 412.0], [426.642303, 226.0], [475.198212, 999.0], [476.201691, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 386.2299 Da; putative annotation: N/A; putative formula: C20H34O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:12048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342138", "EXTRACTSCAN": "20599", "SCANS": "20599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-9813000000-20841ac2284a0b087875"}, "peaks": [[53.449001, 120.0], [59.013199, 686.0], [64.681396, 120.0], [68.953201, 111.0], [71.013199, 487.0], [71.4104, 124.0], [73.0289, 176.0], [75.262199, 122.0], [77.754898, 129.0], [79.424797, 121.0], [82.420303, 133.0], [83.013199, 130.0], [85.029099, 321.0], [89.024101, 292.0], [91.9142, 200.0], [94.945297, 150.0], [99.008598, 256.0], [101.0242, 999.0], [112.985497, 586.0], [113.024597, 315.0], [120.427101, 128.0], [120.713203, 124.0], [131.034805, 665.0], [161.045395, 387.0], [174.415695, 173.0], [197.8862, 132.0], [215.279999, 149.0], [273.842499, 158.0], [295.191193, 135.0], [332.877808, 155.0], [357.22879, 782.0], [358.231995, 163.0], [369.919495, 150.0], [451.979187, 157.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 176.0681 Da; putative annotation: N/A; putative formula: C7H12O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342139", "EXTRACTSCAN": "20600", "SCANS": "20600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1900000000-6e11e225d5bbc05aa9f6"}, "peaks": [[59.012501, 154.0], [71.012497, 86.0], [73.028198, 66.0], [78.957703, 172.0], [83.012604, 60.0], [85.028099, 100.0], [89.022697, 28.0], [96.9683, 22.0], [99.007401, 32.0], [101.023102, 272.0], [104.025299, 37.0], [109.028198, 69.0], [111.007301, 37.0], [113.022903, 56.0], [121.028198, 122.0], [122.0364, 24.0], [123.007401, 65.0], [127.002403, 34.0], [133.028, 25.0], [135.0439, 275.0], [136.987, 28.0], [137.0233, 146.0], [138.031006, 79.0], [139.002701, 82.0], [148.015396, 63.0], [152.994995, 31.0], [153.018097, 37.0], [153.054504, 286.0], [154.026001, 27.0], [161.044296, 22.0], [164.083298, 133.0], [165.091202, 41.0], [166.997604, 66.0], [171.005295, 45.0], [176.010498, 510.0], [177.018204, 266.0], [179.034103, 88.0], [181.013199, 156.0], [182.021103, 136.0], [183.028702, 68.0], [189.054306, 22.0], [193.070999, 52.0], [195.029099, 150.0], [197.044693, 999.0], [225.039795, 122.0], [270.089813, 28.0], [285.064606, 21.0], [285.11319, 58.0], [358.0914, 70.0], [373.113007, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-5-hydroxytryptamine (delta mass: 14.0153 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_5_B:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342140", "EXTRACTSCAN": "20601", "SCANS": "20601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0290000000-ac84e55a1100dbd62e48"}, "peaks": [[58.0284, 66.0], [59.0317, 14.0], [144.044403, 121.0], [145.047806, 240.0], [146.050507, 24.0], [160.035004, 12.0], [178.045898, 13.0], [216.089905, 85.0], [217.093506, 999.0], [218.095901, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 363.0849 Da; putative annotation: N/A; putative formula: C11H17N5O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_28_HILICneg:scan:14032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342141", "EXTRACTSCAN": "20602", "SCANS": "20602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-6923010000-359acdc329779530e5fc"}, "peaks": [[40.520599, 223.0], [59.014, 753.0], [71.014503, 300.0], [71.501701, 208.0], [73.0298, 608.0], [89.024696, 690.0], [97.030403, 332.0], [101.025002, 849.0], [106.993301, 211.0], [113.0242, 249.0], [161.0466, 999.0], [162.049896, 583.0], [179.055893, 585.0], [180.060196, 295.0], [183.288696, 199.0], [185.134796, 210.0], [220.812698, 226.0], [221.067307, 490.0], [222.070404, 440.0], [307.060211, 217.0], [342.111694, 299.0], [381.979492, 243.0], [382.064301, 250.0], [384.125702, 635.0], [458.738892, 221.0], [542.139526, 570.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 220.0499 Da; putative annotation: N/A; putative formula: C11H4N6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342142", "EXTRACTSCAN": "20603", "SCANS": "20603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-7911000000-d80f07c789f6abb2cce4"}, "peaks": [[59.012798, 999.0], [71.012802, 732.0], [72.992104, 715.0], [73.028503, 546.0], [78.958, 503.0], [80.964203, 570.0], [83.012802, 237.0], [85.028503, 568.0], [87.007896, 720.0], [89.023499, 465.0], [96.959198, 450.0], [97.028503, 265.0], [99.007797, 284.0], [99.044098, 269.0], [99.924797, 275.0], [100.039497, 616.0], [101.023399, 754.0], [103.919098, 284.0], [107.049301, 223.0], [111.007896, 257.0], [111.044197, 237.0], [112.039497, 916.0], [112.984596, 226.0], [113.023499, 825.0], [113.042603, 249.0], [115.038902, 199.0], [116.927498, 295.0], [121.065102, 220.0], [122.060303, 214.0], [123.044296, 213.0], [124.039597, 288.0], [125.060097, 199.0], [127.0392, 280.0], [128.0345, 243.0], [137.060104, 255.0], [139.039307, 220.0], [143.034103, 349.0], [147.080597, 196.0], [163.075699, 295.0], [177.076202, 241.0], [189.091599, 264.0], [202.071594, 258.0], [205.0867, 223.0], [233.081406, 195.0], [233.1185, 217.0], [277.108612, 258.0], [338.123596, 266.0], [339.10849, 247.0], [339.129211, 247.0], [381.159088, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 644.3593 Da; putative annotation: N/A; putative formula: C35H53N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342143", "EXTRACTSCAN": "20604", "SCANS": "20604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9501000000-27fc333f81ce41d6445d"}, "peaks": [[59.012798, 486.0], [59.482498, 135.0], [61.886501, 141.0], [64.439102, 163.0], [66.576103, 149.0], [69.989899, 132.0], [71.012802, 403.0], [72.991997, 436.0], [73.028503, 178.0], [73.082298, 152.0], [73.105103, 172.0], [73.108002, 137.0], [73.190598, 191.0], [75.007698, 415.0], [76.414299, 161.0], [82.023399, 176.0], [85.028503, 630.0], [98.293701, 167.0], [99.007698, 389.0], [102.955803, 161.0], [103.077202, 200.0], [112.984901, 325.0], [113.023399, 999.0], [119.609703, 146.0], [150.933701, 164.0], [151.987106, 264.0], [193.034897, 482.0], [198.800705, 180.0], [211.9879, 328.0], [325.6922, 139.0], [351.056213, 448.0], [396.641693, 163.0], [507.549713, 151.0], [512.248413, 156.0], [580.916199, 152.0], [822.889587, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 510.21 Da; putative annotation: N/A; putative formula: C25H34O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342144", "EXTRACTSCAN": "20605", "SCANS": "20605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02di-0904000000-d87eba87a23e5b6e3185"}, "peaks": [[121.0289, 12.0], [122.036697, 18.0], [123.044296, 15.0], [134.036499, 66.0], [135.044006, 97.0], [136.339401, 10.0], [146.036194, 70.0], [149.059799, 445.0], [150.063507, 16.0], [151.699707, 11.0], [161.059799, 129.0], [164.046997, 80.0], [165.054596, 452.0], [165.071198, 23.0], [166.062103, 113.0], [167.070297, 757.0], [168.0737, 24.0], [173.468994, 13.0], [173.493195, 16.0], [173.514801, 26.0], [173.542603, 173.0], [173.568695, 24.0], [173.6138, 14.0], [177.054794, 23.0], [179.070297, 999.0], [179.086502, 17.0], [180.073502, 43.0], [193.086395, 30.0], [221.080902, 251.0], [239.091202, 48.0], [295.095612, 15.0], [296.104004, 23.0], [297.109009, 15.0], [312.099487, 150.0], [315.122803, 217.0], [316.124786, 19.0], [327.122406, 445.0], [328.124512, 35.0], [345.132812, 148.0], [363.14389, 786.0], [364.147095, 44.0], [848.741882, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 73.0022 Da; putative annotation: N/A; putative formula: C2H3NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_18_T10_NEG:scan:1646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342145", "EXTRACTSCAN": "20606", "SCANS": "20606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1090000000-f3bd536bc742e25b6be5"}, "peaks": [[57.7472, 61.0], [69.468201, 61.0], [75.949699, 57.0], [75.950401, 65.0], [77.603996, 70.0], [77.604698, 65.0], [78.035004, 56.0], [78.035698, 66.0], [78.036301, 57.0], [80.952301, 56.0], [80.953003, 64.0], [91.0205, 74.0], [91.021301, 107.0], [91.022102, 108.0], [91.023003, 75.0], [99.7929, 56.0], [99.7938, 69.0], [99.7948, 58.0], [102.876602, 68.0], [102.877602, 72.0], [141.669601, 59.0], [141.671204, 71.0], [141.672806, 59.0], [186.000702, 75.0], [186.003098, 85.0], [186.0056, 66.0], [210.050201, 171.0], [210.053101, 319.0], [210.056, 442.0], [210.058899, 359.0], [210.061798, 204.0], [210.064697, 60.0], [238.832306, 67.0], [238.8358, 79.0], [238.839203, 66.0], [240.044296, 195.0], [240.047806, 509.0], [240.0513, 852.0], [240.054794, 999.0], [240.058395, 713.0], [240.061905, 388.0], [240.065399, 122.0], [242.089096, 81.0], [242.092697, 87.0], [242.096298, 67.0], [269.049408, 150.0], [269.053589, 259.0], [269.057709, 337.0], [269.06189, 270.0], [269.066101, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Val (delta mass: 99.0691 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:22_b1t2_Nrp:scan:1834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342146", "EXTRACTSCAN": "20607", "SCANS": "20607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0922000000-61ca6b8ad0461e387439"}, "peaks": [[59.2635, 13.0], [63.0466, 14.0], [64.103203, 14.0], [65.222, 15.0], [71.710098, 22.0], [78.347397, 15.0], [100.075203, 27.0], [115.0867, 72.0], [116.070801, 999.0], [122.0606, 13.0], [123.064003, 18.0], [167.117996, 25.0], [169.133896, 44.0], [171.149796, 317.0], [197.129196, 158.0], [202.087296, 23.0], [214.154907, 15.0], [215.141006, 21.0], [246.077805, 35.0], [259.154388, 16.0], [270.218811, 302.0], [314.209015, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 612.3534 Da; putative annotation: N/A; putative formula: C34H44N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342147", "EXTRACTSCAN": "20608", "SCANS": "20608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kki-9700001200-540873d51982631ce6fb"}, "peaks": [[57.033798, 20.0], [59.013, 999.0], [70.0933, 16.0], [71.013, 562.0], [72.674797, 14.0], [72.992302, 30.0], [73.028603, 195.0], [75.007896, 21.0], [81.0336, 15.0], [83.0131, 86.0], [85.028603, 211.0], [87.007896, 27.0], [89.023598, 575.0], [95.0131, 39.0], [97.028603, 28.0], [99.008003, 63.0], [100.016098, 16.0], [101.023598, 685.0], [103.039299, 61.0], [111.008003, 65.0], [113.023598, 402.0], [115.039299, 15.0], [119.034203, 318.0], [124.016197, 18.0], [125.023697, 53.0], [127.039299, 24.0], [129.0186, 49.0], [131.034393, 28.0], [135.029602, 27.0], [141.019104, 19.0], [143.034195, 96.0], [147.029297, 24.0], [149.044601, 24.0], [153.2202, 14.0], [159.029297, 64.0], [160.830505, 15.0], [161.044907, 190.0], [163.061096, 42.0], [179.055893, 34.0], [191.018707, 14.0], [195.792099, 16.0], [222.348297, 15.0], [303.492188, 21.0], [303.513794, 50.0], [467.30191, 162.0], [611.344604, 43.0], [629.355286, 359.0], [696.799988, 19.0], [716.849182, 17.0], [775.414185, 858.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 95.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Plasma-1:scan:2446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342148", "EXTRACTSCAN": "20609", "SCANS": "20609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-2960000000-c0dc2e713e49379c284e"}, "peaks": [[59.013901, 851.0], [71.013901, 95.0], [87.008797, 226.0], [89.0242, 542.0], [101.022499, 80.0], [103.039703, 285.0], [113.024002, 418.0], [114.055099, 187.0], [116.072098, 139.0], [117.019096, 331.0], [119.033997, 495.0], [131.033997, 113.0], [134.024307, 76.0], [135.028397, 238.0], [141.019104, 157.0], [143.0336, 174.0], [147.029907, 272.0], [161.045502, 524.0], [163.061096, 101.0], [165.003799, 119.0], [166.010696, 108.0], [167.021301, 999.0], [173.011093, 78.0], [173.093002, 131.0], [179.055801, 481.0], [189.003601, 518.0], [189.042892, 109.0], [191.101105, 128.0], [201.005096, 84.0], [201.024597, 145.0], [202.984497, 141.0], [207.048996, 673.0], [208.051895, 134.0], [217.004807, 491.0], [221.071701, 123.0], [222.105301, 79.0], [238.080399, 92.0], [239.0784, 128.0], [240.960602, 82.0], [245.060196, 78.0], [250.146896, 146.0], [255.236099, 633.0], [256.095001, 327.0], [257.084808, 79.0], [267.074585, 113.0], [269.251312, 114.0], [270.997589, 125.0], [272.003113, 218.0], [273.039001, 87.0], [274.061188, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 526.2621 Da; putative annotation: N/A; putative formula: C36H34N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342149", "EXTRACTSCAN": "20610", "SCANS": "20610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-2906550100-b57112e8e5606d4cde99"}, "peaks": [[72.990601, 163.0], [72.991203, 276.0], [72.991798, 346.0], [72.992401, 260.0], [72.992996, 147.0], [89.022202, 149.0], [89.023003, 186.0], [101.022797, 168.0], [103.0009, 157.0], [103.0019, 249.0], [103.002899, 258.0], [103.003799, 169.0], [113.021698, 219.0], [113.022903, 326.0], [113.024002, 301.0], [113.025101, 188.0], [193.029099, 382.0], [193.031693, 702.0], [193.034195, 985.0], [193.036804, 838.0], [193.039307, 506.0], [193.041794, 200.0], [360.195892, 196.0], [360.202393, 506.0], [360.208893, 841.0], [360.215393, 999.0], [360.221893, 721.0], [360.228394, 398.0], [393.147888, 195.0], [393.155304, 185.0], [403.201202, 188.0], [403.208801, 380.0], [403.216492, 580.0], [403.224213, 562.0], [403.231903, 357.0], [403.239594, 167.0], [447.232208, 172.0], [447.241211, 274.0], [447.250214, 287.0], [447.259094, 188.0], [575.229797, 390.0], [575.24292, 700.0], [575.25592, 957.0], [575.268982, 790.0], [575.282104, 471.0], [575.295227, 174.0], [719.266907, 179.0], [719.285217, 291.0], [719.303528, 325.0], [719.321777, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 38.1598 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A1_blank_blank_170406035709_170527123246:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342150", "EXTRACTSCAN": "20611", "SCANS": "20611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4109000000-5262a60929400f14b9cc"}, "peaks": [[56.459801, 26.0], [57.749401, 27.0], [59.013199, 135.0], [61.305801, 26.0], [71.0131, 139.0], [75.0504, 30.0], [76.065804, 33.0], [81.327904, 33.0], [87.901299, 32.0], [89.0243, 62.0], [92.517998, 28.0], [94.886299, 29.0], [101.024498, 57.0], [113.024696, 54.0], [125.097298, 31.0], [132.039795, 31.0], [151.705307, 32.0], [217.029694, 39.0], [313.255493, 57.0], [333.265686, 999.0], [341.111786, 218.0], [379.086304, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 169.0494 Da; putative annotation: N/A; putative formula: C6H7N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S2_W1:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342151", "EXTRACTSCAN": "20612", "SCANS": "20612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-0900000000-2f9fef9f6b9ba650e97d"}, "peaks": [[61.988899, 372.0], [87.009201, 41.0], [108.045502, 91.0], [119.050102, 64.0], [121.055, 104.0], [122.061699, 242.0], [134.024399, 34.0], [135.031601, 373.0], [136.038406, 26.0], [138.0569, 369.0], [143.088394, 35.0], [148.038696, 18.0], [149.044907, 116.0], [150.032501, 54.0], [150.057007, 999.0], [166.049301, 216.0], [168.066803, 846.0], [177.040802, 292.0], [187.059402, 40.0], [187.134201, 40.0], [219.079193, 216.0], [301.110992, 76.0], [301.132904, 76.0], [337.113495, 67.0], [337.127106, 40.0], [337.145203, 54.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 312.1575 Da; putative annotation: N/A; putative formula: C16H24O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E10:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342152", "EXTRACTSCAN": "20613", "SCANS": "20613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbd-1901000000-9f9a17811f0ffbd6139d"}, "peaks": [[53.942902, 42.0], [55.985401, 47.0], [59.0131, 127.0], [60.527599, 43.0], [71.013298, 88.0], [73.927498, 43.0], [77.728104, 43.0], [78.959099, 45.0], [84.103401, 41.0], [96.724503, 49.0], [98.954498, 44.0], [101.024498, 58.0], [113.024597, 65.0], [117.714302, 62.0], [122.969597, 135.0], [130.443298, 54.0], [137.024902, 155.0], [138.032501, 66.0], [139.004395, 63.0], [149.060593, 62.0], [152.048203, 499.0], [153.056107, 165.0], [167.071503, 999.0], [177.055801, 53.0], [179.071396, 255.0], [181.014694, 106.0], [182.022202, 171.0], [182.037903, 52.0], [197.0457, 755.0], [209.063904, 51.0], [313.129211, 65.0], [326.066895, 82.0], [341.088501, 567.0], [408.780487, 64.0], [509.165985, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 489.2563 Da; putative annotation: N/A; putative formula: C28H35N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "650.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_GE8_01_8333:scan:387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342153", "EXTRACTSCAN": "20614", "SCANS": "20614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900001000-068a1cfbadb3608c488d"}, "peaks": [[74.982903, 33.0], [87.014198, 72.0], [101.025398, 222.0], [113.023102, 461.0], [125.024902, 226.0], [131.034195, 455.0], [132.038605, 110.0], [143.035294, 89.0], [149.0457, 151.0], [159.031998, 205.0], [161.045197, 999.0], [173.049301, 114.0], [191.054199, 630.0], [215.060501, 55.0], [321.080688, 50.0], [323.09201, 124.0], [323.127808, 75.0], [393.860199, 70.0], [425.126495, 60.0], [459.389404, 117.0], [472.764191, 125.0], [511.373901, 60.0], [538.808289, 93.0], [602.174377, 29.0], [604.13562, 28.0], [604.330688, 195.0], [604.81488, 107.0], [621.448425, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 140.0128 Da; putative annotation: N/A; putative formula: C6H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342154", "EXTRACTSCAN": "20615", "SCANS": "20615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9830200000-cce4f2a08803c7f1b842"}, "peaks": [[57.0331, 31.0], [59.012402, 198.0], [69.033203, 60.0], [71.012398, 337.0], [72.991501, 15.0], [73.028099, 42.0], [83.012398, 60.0], [85.028099, 554.0], [87.007401, 971.0], [89.023102, 345.0], [95.012398, 74.0], [97.028198, 572.0], [99.007103, 55.0], [101.023102, 216.0], [103.038803, 69.0], [109.028397, 41.0], [111.007401, 35.0], [113.023201, 608.0], [114.031197, 29.0], [115.002502, 171.0], [115.038803, 135.0], [119.033699, 165.0], [123.044197, 32.0], [125.0233, 129.0], [127.038902, 101.0], [129.017899, 47.0], [131.033997, 57.0], [139.002502, 94.0], [142.050201, 52.0], [143.033997, 26.0], [151.039307, 68.0], [157.013504, 453.0], [161.045105, 108.0], [169.049896, 39.0], [174.088104, 26.0], [175.024399, 316.0], [177.055206, 35.0], [179.034607, 31.0], [179.055405, 37.0], [205.0513, 23.0], [217.035599, 999.0], [217.057007, 17.0], [221.067307, 25.0], [223.062103, 16.0], [241.036194, 83.0], [285.062988, 61.0], [363.096191, 16.0], [421.100708, 476.0], [447.116608, 191.0], [465.126007, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 264.0096 Da; putative annotation: N/A; putative formula: C5H8N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342155", "EXTRACTSCAN": "20616", "SCANS": "20616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-4941000000-828a930983b56a71ae45"}, "peaks": [[59.012299, 178.0], [71.012299, 266.0], [73.027901, 61.0], [74.023201, 70.0], [79.955902, 212.0], [80.963699, 437.0], [85.028503, 73.0], [87.0075, 107.0], [89.022903, 407.0], [91.0383, 53.0], [92.6576, 53.0], [92.662102, 65.0], [99.055298, 64.0], [100.039597, 161.0], [101.023201, 379.0], [110.023804, 56.0], [110.956902, 353.0], [113.023201, 269.0], [114.054802, 62.0], [119.033997, 67.0], [126.951698, 56.0], [127.0504, 64.0], [128.0345, 111.0], [130.982498, 304.0], [131.034393, 104.0], [147.065308, 64.0], [149.044495, 98.0], [151.060699, 542.0], [153.021606, 61.0], [158.977798, 591.0], [161.045105, 592.0], [162.018997, 73.0], [166.016693, 58.0], [167.033905, 74.0], [181.016495, 68.0], [185.090698, 55.0], [191.055801, 83.0], [196.0728, 85.0], [222.040405, 70.0], [253.093506, 105.0], [255.084396, 999.0], [256.093811, 62.0], [268.079712, 96.0], [271.1091, 357.0], [283.104492, 85.0], [289.119812, 222.0], [299.293213, 59.0], [327.167389, 244.0], [356.09201, 75.0], [369.066498, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 83.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S080:scan:10696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342156", "EXTRACTSCAN": "20617", "SCANS": "20617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930000000-e773c07fb582c8c97950"}, "peaks": [[131.016495, 47.0], [134.038406, 47.0], [134.061295, 141.0], [135.0457, 188.0], [160.042694, 51.0], [178.051102, 999.0], [179.063507, 598.0], [181.014206, 110.0], [181.047501, 164.0], [217.071198, 60.0], [256.0289, 65.0], [257.138885, 131.0], [258.000793, 587.0], [260.053802, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 127.0721 Da; putative annotation: N/A; putative formula: CH5N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8479:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342157", "EXTRACTSCAN": "20618", "SCANS": "20618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0946500000-7a6187401b18dd9cd455"}, "peaks": [[101.024002, 81.0], [119.034599, 77.0], [161.043304, 180.0], [164.4608, 46.0], [178.848602, 33.0], [179.057495, 593.0], [188.061096, 308.0], [203.061203, 57.0], [221.065796, 343.0], [245.072906, 52.0], [260.115295, 39.0], [263.076691, 239.0], [323.10199, 999.0], [422.170197, 626.0], [422.2164, 107.0], [441.273285, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 220.0581 Da; putative annotation: N/A; putative formula: C8H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-rf:scan:5365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342158", "EXTRACTSCAN": "20619", "SCANS": "20619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-2942110000-19add44e852d1d5c1416"}, "peaks": [[59.008801, 245.0], [60.992199, 70.0], [61.989498, 82.0], [71.004898, 82.0], [73.027603, 70.0], [78.913696, 70.0], [89.0224, 245.0], [97.0261, 82.0], [101.0243, 164.0], [101.198097, 70.0], [113.029099, 82.0], [119.029503, 82.0], [141.016006, 82.0], [143.030807, 164.0], [149.022202, 82.0], [159.016693, 82.0], [161.046997, 783.0], [161.693298, 70.0], [162.516403, 70.0], [169.4142, 70.0], [172.9021, 70.0], [179.054199, 999.0], [184.977402, 70.0], [203.7341, 70.0], [204.024994, 70.0], [217.093506, 70.0], [221.060394, 245.0], [227.087494, 70.0], [230.074997, 70.0], [232.964005, 70.0], [234.003403, 70.0], [246.976501, 82.0], [263.080109, 164.0], [281.08551, 327.0], [298.940186, 82.0], [336.87149, 82.0], [337.867889, 82.0], [341.099487, 479.0], [353.085785, 82.0], [387.122101, 164.0], [392.917297, 82.0], [400.888489, 82.0], [435.017792, 82.0], [471.953613, 82.0], [479.109711, 82.0], [531.069214, 70.0], [552.197571, 70.0], [555.021484, 70.0], [561.097107, 82.0], [561.263611, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 326.1369 Da; putative annotation: N/A; putative formula: C19H23N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_58RM_BESC-833-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run933:scan:2055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342159", "EXTRACTSCAN": "20620", "SCANS": "20620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1940680000-1e28c491630de7ecc023"}, "peaks": [[71.013802, 41.0], [73.029404, 27.0], [85.029404, 11.0], [89.024399, 146.0], [99.008797, 11.0], [101.024399, 173.0], [103.0401, 44.0], [113.024498, 23.0], [115.040199, 23.0], [119.035004, 52.0], [125.024498, 41.0], [131.035004, 51.0], [143.035004, 60.0], [145.050705, 23.0], [149.045593, 119.0], [161.045593, 13.0], [163.061203, 392.0], [167.107803, 29.0], [179.056198, 17.0], [191.056198, 19.0], [202.078796, 23.0], [205.071793, 126.0], [221.066803, 11.0], [233.066803, 35.0], [265.092987, 58.0], [275.077515, 16.0], [293.087891, 213.0], [311.098511, 43.0], [325.114288, 14.0], [461.204102, 86.0], [461.239288, 751.0], [507.244507, 999.0], [507.278992, 13.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:205060\"\" (delta mass: 62.987 Da; putative annotation: N/A; putative formula: H2NOP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_76RM_BESC-866-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run824:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342160", "EXTRACTSCAN": "20621", "SCANS": "20621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0629100000-6ae77dcf15b3c06632e0"}, "peaks": [[89.024399, 12.0], [135.045303, 18.0], [161.024506, 520.0], [167.035095, 21.0], [168.038406, 17.0], [179.035004, 133.0], [202.078796, 104.0], [202.101303, 10.0], [203.035202, 14.0], [208.037796, 11.0], [209.041107, 12.0], [223.061295, 34.0], [224.064697, 69.0], [341.087799, 999.0], [404.082092, 22.0], [404.127899, 109.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 194.1106 Da; putative annotation: N/A; putative formula: C15H14)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342161", "EXTRACTSCAN": "20622", "SCANS": "20622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2931000000-e35610f5f089a1d85186"}, "peaks": [[49.642799, 92.0], [54.444401, 61.0], [54.598202, 63.0], [54.981499, 101.0], [58.0937, 81.0], [64.469704, 97.0], [83.189499, 85.0], [87.093903, 88.0], [90.829803, 76.0], [100.399803, 61.0], [104.339302, 85.0], [113.041298, 67.0], [123.016197, 112.0], [125.036797, 101.0], [129.584396, 76.0], [138.035797, 126.0], [138.134598, 72.0], [143.027893, 79.0], [152.037796, 76.0], [153.056793, 173.0], [171.860504, 72.0], [182.0159, 141.0], [182.079193, 63.0], [185.110596, 79.0], [188.138504, 61.0], [196.9245, 58.0], [197.044296, 999.0], [197.527496, 81.0], [198.045395, 130.0], [199.053299, 135.0], [200.014404, 58.0], [201.9944, 81.0], [209.890503, 70.0], [211.032593, 76.0], [212.033401, 92.0], [216.942398, 61.0], [231.050797, 97.0], [239.117401, 67.0], [241.087097, 58.0], [259.105804, 58.0], [269.051208, 63.0], [279.746399, 58.0], [286.018402, 88.0], [299.076996, 81.0], [312.08551, 61.0], [316.085388, 106.0], [343.103394, 58.0], [349.220093, 76.0], [362.023804, 63.0], [389.14151, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 474.116 Da; putative annotation: N/A; putative formula: C28H28O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342162", "EXTRACTSCAN": "20623", "SCANS": "20623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0910001000-8492e5dd604e1e11d97d"}, "peaks": [[57.033901, 161.0], [65.002602, 128.0], [83.013298, 105.0], [93.034698, 53.0], [95.013802, 55.0], [105.019402, 128.0], [107.014, 271.0], [109.029503, 134.0], [121.029503, 52.0], [124.016502, 46.0], [125.024498, 999.0], [133.029694, 177.0], [135.045303, 63.0], [137.024506, 150.0], [139.040405, 51.0], [147.008896, 163.0], [149.024597, 81.0], [151.003799, 875.0], [152.011902, 74.0], [153.019394, 458.0], [161.024399, 271.0], [163.003403, 82.0], [165.019608, 86.0], [167.035797, 44.0], [175.003799, 446.0], [175.039993, 91.0], [176.010696, 49.0], [177.019394, 147.0], [178.998596, 291.0], [189.054596, 99.0], [191.035202, 134.0], [193.014297, 939.0], [199.039703, 61.0], [209.069305, 43.0], [213.056503, 61.0], [215.035095, 122.0], [217.050293, 177.0], [241.052002, 60.0], [255.029907, 46.0], [256.298096, 46.0], [257.047211, 63.0], [285.039886, 140.0], [301.034912, 183.0], [319.047089, 287.0], [332.304504, 44.0], [447.091003, 89.0], [465.102112, 109.0], [487.088409, 188.0], [609.125671, 362.0], [627.134888, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 498.1995 Da; putative annotation: N/A; putative formula: C18H34N4O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342163", "EXTRACTSCAN": "20624", "SCANS": "20624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9510000000-2518c7230840d41ef00b"}, "peaks": [[59.012501, 580.0], [71.012398, 371.0], [73.028099, 127.0], [78.957497, 203.0], [83.012299, 226.0], [87.0075, 76.0], [87.043701, 88.0], [89.022903, 584.0], [96.958702, 665.0], [96.968201, 999.0], [98.954399, 251.0], [98.962601, 84.0], [101.023201, 449.0], [113.023003, 301.0], [117.054398, 291.0], [119.0336, 182.0], [125.023102, 147.0], [131.294205, 87.0], [134.562698, 70.0], [143.033401, 117.0], [145.049393, 266.0], [154.813202, 75.0], [156.924103, 109.0], [161.044495, 121.0], [179.056, 172.0], [201.076096, 220.0], [219.087402, 146.0], [221.066299, 228.0], [279.109497, 191.0], [284.056, 95.0], [508.797485, 79.0], [577.026123, 88.0], [590.30188, 104.0], [661.255676, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 96.0577 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342164", "EXTRACTSCAN": "20625", "SCANS": "20625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9670000000-7ca5cd41163c6763da96"}, "peaks": [[59.013, 401.0], [59.2094, 149.0], [62.017899, 173.0], [71.012802, 181.0], [72.992104, 532.0], [73.028603, 375.0], [75.007698, 174.0], [83.0495, 185.0], [85.028702, 309.0], [87.007896, 276.0], [87.043999, 173.0], [89.023499, 160.0], [97.3507, 168.0], [99.044701, 211.0], [102.335503, 150.0], [113.059799, 281.0], [123.044701, 181.0], [123.081001, 159.0], [125.059799, 449.0], [127.039497, 212.0], [127.075699, 171.0], [130.2444, 139.0], [134.828796, 152.0], [139.039993, 184.0], [151.0755, 253.0], [169.0858, 208.0], [222.863998, 428.0], [271.081909, 245.0], [271.116699, 386.0], [289.097504, 808.0], [289.127502, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 180.0405 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342165", "EXTRACTSCAN": "20626", "SCANS": "20626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2j-6941000000-95930c786e157cb89c81"}, "peaks": [[57.457199, 110.0], [59.012299, 319.0], [61.394001, 92.0], [61.9869, 429.0], [71.012299, 427.0], [73.028297, 96.0], [75.138702, 100.0], [84.7024, 94.0], [85.027802, 119.0], [87.187698, 120.0], [89.022797, 314.0], [101.022797, 375.0], [113.023003, 244.0], [135.0439, 176.0], [137.0233, 161.0], [137.803299, 111.0], [147.273407, 111.0], [151.039001, 272.0], [153.054398, 194.0], [165.018295, 155.0], [179.033997, 206.0], [181.828506, 122.0], [191.976501, 115.0], [197.0448, 999.0], [232.434998, 111.0], [239.056, 399.0], [251.071304, 127.0], [253.071793, 636.0], [269.676208, 114.0], [271.197998, 115.0], [299.077393, 131.0], [313.093292, 251.0], [322.991211, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 214.0477 Da; putative annotation: N/A; putative formula: C9H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342166", "EXTRACTSCAN": "20627", "SCANS": "20627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bl-5910000000-6056ae04ecde33e9ac66"}, "peaks": [[57.033901, 241.0], [59.013199, 560.0], [69.033897, 232.0], [71.013397, 658.0], [72.992599, 543.0], [75.0084, 254.0], [81.033997, 337.0], [83.013603, 277.0], [85.029198, 323.0], [87.0084, 647.0], [93.034203, 186.0], [95.013603, 353.0], [97.029404, 287.0], [99.008598, 430.0], [99.045097, 251.0], [101.0242, 278.0], [109.029404, 387.0], [111.008904, 303.0], [111.045303, 335.0], [113.024498, 402.0], [114.936501, 239.0], [115.003799, 374.0], [119.034897, 205.0], [125.024696, 454.0], [127.003601, 194.0], [129.019302, 341.0], [135.0448, 201.0], [137.0242, 447.0], [139.040497, 217.0], [141.019699, 331.0], [145.014297, 190.0], [151.040298, 190.0], [153.019806, 264.0], [155.035294, 276.0], [161.045502, 618.0], [163.040497, 184.0], [165.019394, 324.0], [167.034897, 449.0], [171.030304, 346.0], [175.024902, 999.0], [183.029999, 441.0], [199.025299, 244.0], [201.040695, 242.0], [203.869202, 194.0], [211.025406, 188.0], [213.040604, 215.0], [223.025604, 185.0], [243.050797, 731.0], [271.045288, 204.0], [391.088806, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 64.0065 Da; putative annotation: N/A; putative formula: C3N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "131.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2689:pooled_FRAG_NEG:scan:2697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342167", "EXTRACTSCAN": "20628", "SCANS": "20628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015c-9300000000-fad2c0935ba601f568fd"}, "peaks": [[50.002998, 149.0], [52.606602, 34.0], [53.119801, 33.0], [58.010799, 32.0], [63.498501, 33.0], [64.018898, 106.0], [65.014297, 513.0], [67.029999, 968.0], [74.725098, 30.0], [74.8759, 34.0], [77.014603, 50.0], [81.045799, 220.0], [84.682198, 31.0], [85.065804, 32.0], [87.044998, 63.0], [89.014702, 643.0], [90.010002, 173.0], [90.017899, 50.0], [91.030296, 999.0], [104.025299, 67.0], [105.045898, 260.0], [129.675903, 36.0], [130.029099, 82.0], [131.036499, 961.0], [131.044693, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 175.0629 Da; putative annotation: N/A; putative formula: C10H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342168", "EXTRACTSCAN": "20629", "SCANS": "20629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5910000000-7d359e964feca990c9c2"}, "peaks": [[59.013199, 999.0], [60.016602, 185.0], [61.498402, 15.0], [70.443298, 13.0], [71.013298, 134.0], [73.029198, 26.0], [75.2547, 15.0], [85.029198, 23.0], [89.024002, 21.0], [101.024399, 106.0], [101.938599, 17.0], [113.0242, 94.0], [121.0765, 16.0], [143.035004, 23.0], [156.990799, 625.0], [157.994293, 511.0], [158.988297, 20.0], [159.029999, 39.0], [161.045593, 702.0], [166.483398, 19.0], [188.056793, 212.0], [254.045303, 52.0], [256.042297, 209.0], [294.099396, 52.0], [306.750214, 17.0], [354.117798, 19.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 328.1157 Da; putative annotation: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol; putative formula: C15H20O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C1:scan:1039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342169", "EXTRACTSCAN": "20630", "SCANS": "20630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015a-0901000000-ef54423642980f2dca4b"}, "peaks": [[59.013302, 52.0], [60.355598, 34.0], [65.520302, 33.0], [71.013603, 83.0], [72.752296, 35.0], [73.850998, 36.0], [87.008698, 46.0], [101.024498, 71.0], [111.009399, 68.0], [128.461395, 42.0], [130.003098, 55.0], [137.024796, 138.0], [139.650406, 44.0], [153.020004, 174.0], [153.056107, 246.0], [155.036102, 53.0], [168.042892, 999.0], [168.056305, 60.0], [181.014801, 186.0], [182.023407, 185.0], [183.031006, 154.0], [183.066299, 328.0], [183.080307, 37.0], [196.0383, 80.0], [197.0457, 794.0], [326.065704, 106.0], [341.086792, 459.0], [464.178497, 42.0], [525.161926, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 384.1779 Da; putative annotation: 6-(3-(.beta.-D-Glucopyranosyloxy)butyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid; putative formula: C19H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342170", "EXTRACTSCAN": "20631", "SCANS": "20631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-5920000000-c59d031069b790cfd005"}, "peaks": [[52.3713, 64.0], [56.932899, 71.0], [59.012798, 187.0], [61.259102, 62.0], [62.1805, 63.0], [71.012703, 122.0], [71.743103, 60.0], [73.028397, 264.0], [78.790604, 60.0], [79.351303, 61.0], [85.936798, 62.0], [89.023201, 112.0], [89.488998, 68.0], [93.234497, 63.0], [96.838303, 66.0], [97.028198, 160.0], [99.302002, 56.0], [101.023399, 999.0], [113.023201, 99.0], [115.038696, 73.0], [118.694, 59.0], [125.355003, 58.0], [125.810997, 68.0], [129.499298, 71.0], [143.033997, 157.0], [147.454498, 62.0], [157.032104, 59.0], [161.044601, 517.0], [163.060196, 243.0], [171.778702, 61.0], [190.522507, 72.0], [205.071106, 119.0], [208.066299, 62.0], [216.932297, 127.0], [216.942505, 73.0], [231.755005, 76.0], [247.081406, 317.0], [275.424713, 71.0], [303.498291, 141.0], [473.856995, 76.0], [508.341705, 87.0], [519.24292, 188.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 102.9794 Da; putative annotation: N/A; putative formula: C2H2NO2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Pooled_Urine_14_NEG:scan:7974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342171", "EXTRACTSCAN": "20632", "SCANS": "20632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2910000000-c9d0c795ca59802396d2"}, "peaks": [[71.013, 191.0], [71.013496, 212.0], [71.014099, 171.0], [79.956001, 213.0], [79.956703, 323.0], [79.957397, 523.0], [79.958, 350.0], [79.958702, 161.0], [83.012901, 136.0], [83.013603, 193.0], [83.014297, 184.0], [85.030098, 142.0], [109.027603, 189.0], [109.028702, 416.0], [109.0298, 558.0], [109.0308, 433.0], [109.031898, 188.0], [123.042702, 265.0], [123.043999, 478.0], [123.045303, 631.0], [123.0466, 481.0], [123.047897, 266.0], [137.020599, 178.0], [137.022095, 417.0], [137.023697, 672.0], [137.025208, 697.0], [137.026703, 450.0], [137.028198, 209.0], [147.242706, 135.0], [150.031693, 149.0], [150.033493, 144.0], [151.0354, 210.0], [151.037201, 529.0], [151.039001, 876.0], [151.040695, 999.0], [151.042496, 701.0], [151.044296, 374.0], [173.264099, 151.0], [173.266296, 143.0], [184.006805, 188.0], [184.009094, 241.0], [184.011505, 222.0], [184.013901, 145.0], [191.766998, 138.0], [230.992004, 204.0], [230.9953, 303.0], [230.998596, 321.0], [231.001999, 243.0], [246.909393, 148.0], [246.913101, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 86.9794 Da; putative annotation: N/A; putative formula: C2H3NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_73_Top10_NEG:scan:2936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342172", "EXTRACTSCAN": "20633", "SCANS": "20633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-b255935dc4592cd59ec9"}, "peaks": [[65.0383, 67.0], [65.038803, 165.0], [65.039299, 231.0], [65.039803, 193.0], [65.040298, 112.0], [71.013496, 66.0], [75.007698, 84.0], [75.008301, 110.0], [75.008904, 108.0], [75.009598, 79.0], [79.956703, 92.0], [79.957397, 102.0], [79.958099, 81.0], [85.027901, 77.0], [85.028603, 174.0], [85.029404, 238.0], [85.030098, 199.0], [85.030899, 118.0], [87.008598, 80.0], [87.0093, 74.0], [91.019096, 65.0], [107.049004, 149.0], [107.050102, 222.0], [107.051102, 198.0], [107.0522, 114.0], [109.027603, 62.0], [109.028702, 82.0], [109.0298, 79.0], [114.993797, 84.0], [114.994904, 103.0], [114.996101, 87.0], [122.0354, 140.0], [122.036697, 231.0], [122.038002, 248.0], [122.039299, 163.0], [122.040497, 76.0], [150.029999, 83.0], [150.031799, 116.0], [150.033493, 116.0], [150.035294, 84.0], [151.035095, 146.0], [151.036896, 464.0], [151.038605, 800.0], [151.040405, 999.0], [151.042099, 747.0], [151.0439, 426.0], [151.0457, 145.0], [168.0159, 76.0], [168.017899, 74.0], [256.239685, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 150.0355 Da; putative annotation: N/A; putative formula: C5H10O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S3_W1:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342173", "EXTRACTSCAN": "20634", "SCANS": "20634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-4920000000-6e33e66b32c47c7f43f9"}, "peaks": [[59.014301, 999.0], [61.991402, 100.0], [69.034203, 18.0], [71.014099, 116.0], [73.037201, 72.0], [80.050003, 19.0], [80.967102, 95.0], [85.065903, 59.0], [87.008904, 20.0], [89.026001, 339.0], [100.936203, 127.0], [119.051003, 23.0], [121.031403, 279.0], [121.066399, 47.0], [125.026398, 95.0], [131.035706, 145.0], [131.070206, 169.0], [133.050598, 61.0], [133.075195, 73.0], [137.061096, 50.0], [139.043503, 75.0], [141.017807, 113.0], [147.042297, 103.0], [148.047104, 39.0], [149.025299, 529.0], [149.034302, 65.0], [149.048004, 181.0], [149.076904, 77.0], [150.067001, 78.0], [151.076996, 364.0], [152.044006, 130.0], [153.050797, 52.0], [155.039505, 105.0], [155.117203, 26.0], [165.057205, 27.0], [166.055496, 27.0], [167.065704, 355.0], [180.079697, 57.0], [181.134598, 28.0], [184.173294, 57.0], [193.085297, 88.0], [193.100494, 118.0], [206.977295, 61.0], [219.073395, 31.0], [223.027802, 111.0], [255.094193, 101.0], [280.985413, 142.0], [299.034698, 73.0], [299.075897, 219.0], [299.194092, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 79.0164 Da; putative annotation: N/A; putative formula: C3HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S3_W1:scan:3236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342174", "EXTRACTSCAN": "20635", "SCANS": "20635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umr-1970000000-3d65815edccdda140504"}, "peaks": [[71.014702, 58.0], [73.042397, 131.0], [74.0243, 118.0], [88.0392, 128.0], [96.012299, 100.0], [110.022598, 304.0], [111.017303, 108.0], [115.007004, 220.0], [127.056602, 173.0], [132.030502, 275.0], [153.030807, 739.0], [154.013306, 85.0], [170.055603, 445.0], [171.039703, 402.0], [225.051895, 999.0], [269.044891, 280.0], [286.069, 982.0], [304.087585, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 67.0063 Da; putative annotation: N/A; putative formula: C3HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342175", "EXTRACTSCAN": "20636", "SCANS": "20636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-678922a60b55b114a6b5"}, "peaks": [[50.0481, 86.0], [51.416599, 66.0], [51.944099, 74.0], [52.760799, 71.0], [53.894901, 68.0], [56.998199, 65.0], [59.012901, 411.0], [61.434601, 78.0], [71.012703, 334.0], [74.023804, 116.0], [85.028603, 151.0], [87.007698, 102.0], [88.039398, 434.0], [89.023499, 348.0], [102.0186, 308.0], [113.023399, 999.0], [114.054901, 367.0], [115.002602, 555.0], [116.006302, 106.0], [117.981697, 83.0], [124.039101, 265.0], [128.0345, 219.0], [129.018707, 120.0], [129.102798, 187.0], [130.049698, 209.0], [130.086395, 268.0], [130.105301, 208.0], [131.034195, 243.0], [131.089798, 230.0], [142.050003, 131.0], [143.034103, 360.0], [156.065598, 220.0], [158.032104, 115.0], [158.0448, 582.0], [158.081696, 176.0], [160.060806, 750.0], [161.044998, 211.0], [170.044693, 86.0], [174.076706, 332.0], [186.039902, 193.0], [188.055405, 87.0], [202.071899, 131.0], [202.108093, 91.0], [202.126694, 391.0], [216.051407, 89.0], [221.825394, 144.0], [221.847595, 82.0], [246.063797, 482.0], [246.096802, 366.0], [246.121201, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEPROPIONIC ACID (delta mass: 42.0095 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S1_W1:scan:869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342176", "EXTRACTSCAN": "20637", "SCANS": "20637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9500000000-e0404090a72971dd0377"}, "peaks": [[59.0144, 999.0], [60.014301, 87.0], [75.008202, 24.0], [115.073799, 60.0], [142.065002, 266.0], [142.076706, 100.0], [142.084198, 150.0], [144.100906, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 755.589 Da; putative annotation: N/A; putative formula: C47H81NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "934.645000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-WM_n:scan:5147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342177", "EXTRACTSCAN": "20638", "SCANS": "20638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-3901010000-2ba6d8e2e7bcc4a24f4b"}, "peaks": [[75.649101, 112.0], [89.023499, 999.0], [101.023598, 859.0], [113.023804, 595.0], [119.033897, 281.0], [131.033707, 126.0], [143.033798, 265.0], [161.044205, 158.0], [172.143997, 108.0], [174.955093, 319.0], [179.055405, 248.0], [283.266693, 139.0], [290.005615, 121.0], [305.056, 372.0], [564.5354, 342.0], [692.718689, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 429.147 Da; putative annotation: N/A; putative formula: C12H19N11O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_18:scan:4600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342178", "EXTRACTSCAN": "20639", "SCANS": "20639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-0f1b11d73d7e313260c7"}, "peaks": [[50.9193, 54.0], [59.012402, 230.0], [71.012299, 243.0], [72.503899, 49.0], [73.027901, 66.0], [80.559303, 54.0], [85.028, 85.0], [89.022903, 105.0], [95.012604, 102.0], [97.028, 53.0], [99.234398, 57.0], [100.038902, 244.0], [101.023102, 318.0], [106.102303, 55.0], [113.022797, 999.0], [119.033897, 229.0], [139.441498, 57.0], [161.044098, 435.0], [220.080902, 94.0], [288.83551, 55.0], [347.1492, 52.0], [455.987396, 61.0], [530.72522, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Iminobiotin (delta mass: 166.1148 Da; putative annotation: N/A; putative formula: C14H14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342179", "EXTRACTSCAN": "20640", "SCANS": "20640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2590000000-2ca32318ee2af40e8bc3"}, "peaks": [[80.915398, 11.0], [91.055, 406.0], [94.029701, 12.0], [113.035301, 398.0], [123.032898, 27.0], [123.044296, 20.0], [124.038399, 13.0], [125.0327, 13.0], [135.043304, 180.0], [142.087601, 50.0], [150.058304, 81.0], [163.039093, 119.0], [164.105103, 46.0], [165.061707, 15.0], [168.067993, 47.0], [186.085999, 33.0], [195.114304, 59.0], [195.146194, 25.0], [200.087799, 34.0], [207.077103, 26.0], [212.102295, 26.0], [216.109695, 27.0], [224.090897, 18.0], [238.110703, 98.0], [239.111496, 79.0], [239.140503, 47.0], [241.186203, 56.0], [242.092804, 999.0], [272.104889, 229.0], [285.183502, 61.0], [408.212311, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 968.4556 Da; putative annotation: N/A; putative formula: C53H56N14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1161.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8294:scan:393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342180", "EXTRACTSCAN": "20641", "SCANS": "20641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0902000000-d83ae38ae0dcdbc8902f"}, "peaks": [[73.000504, 14.0], [75.006203, 25.0], [83.016403, 17.0], [85.029099, 124.0], [95.0121, 29.0], [99.008904, 73.0], [101.025497, 82.0], [103.0009, 31.0], [112.017601, 17.0], [113.023499, 465.0], [114.028503, 12.0], [115.002701, 26.0], [129.018097, 45.0], [131.034195, 100.0], [133.014206, 76.0], [154.026901, 16.0], [157.013901, 72.0], [175.024399, 189.0], [176.026093, 12.0], [178.983307, 13.0], [181.011597, 15.0], [184.961197, 13.0], [193.034103, 999.0], [194.038895, 35.0], [235.045395, 37.0], [253.0961, 12.0], [263.036591, 15.0], [289.055786, 42.0], [289.196899, 16.0], [307.065887, 35.0], [333.041199, 15.0], [350.329498, 11.0], [351.055695, 697.0], [352.065308, 16.0], [357.073608, 12.0], [465.066986, 17.0], [465.094513, 27.0], [466.096893, 12.0], [471.355499, 27.0], [509.063812, 22.0], [527.087524, 108.0], [647.383423, 118.0], [689.38562, 39.0], [809.426086, 32.0], [810.43573, 16.0], [810.488586, 12.0], [823.437073, 17.0], [986.463013, 11.0], [999.435425, 46.0], [1161.49939, 958.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Thr (delta mass: 112.0176 Da; putative annotation: N/A; putative formula: C6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_D_FrNEG:scan:5748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342181", "EXTRACTSCAN": "20642", "SCANS": "20642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400000000-a6ef1d2ac34972323cea"}, "peaks": [[58.029099, 53.0], [58.029301, 85.0], [58.029499, 88.0], [58.029701, 57.0], [74.0233, 47.0], [74.023598, 139.0], [74.023903, 411.0], [74.0242, 730.0], [74.024498, 999.0], [74.024803, 829.0], [74.025101, 493.0], [74.025398, 178.0], [79.956703, 66.0], [79.9571, 107.0], [79.957397, 113.0], [79.957703, 75.0], [87.055298, 87.0], [87.055702, 201.0], [87.056099, 327.0], [87.056503, 367.0], [87.0569, 253.0], [87.057297, 132.0], [88.040298, 56.0], [88.040703, 47.0], [96.959, 59.0], [96.959503, 113.0], [96.9599, 164.0], [96.960403, 143.0], [96.9608, 86.0], [118.050201, 49.0], [118.050797, 69.0], [118.051399, 59.0], [131.043793, 54.0], [131.044601, 180.0], [131.045303, 344.0], [131.046005, 505.0], [131.046707, 463.0], [131.047394, 287.0], [131.048096, 124.0], [175.069901, 75.0], [175.070999, 152.0], [175.072098, 230.0], [175.073196, 220.0], [175.074295, 138.0], [175.075394, 62.0], [219.095901, 85.0], [219.097504, 140.0], [219.098999, 156.0], [219.100601, 108.0], [219.102097, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 188.1415 Da; putative annotation: N/A; putative formula: C10H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S2p:scan:3239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342182", "EXTRACTSCAN": "20643", "SCANS": "20643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1209000000-f434430b9d2e16128fc3"}, "peaks": [[57.0331, 19.0], [59.012299, 17.0], [85.028, 224.0], [129.018204, 25.0], [135.0802, 11.0], [147.028702, 35.0], [187.860306, 11.0], [191.018906, 204.0], [194.057999, 11.0], [209.0811, 56.0], [317.176086, 13.0], [335.186615, 146.0], [379.176086, 999.0], [379.412109, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 424.1247 Da; putative annotation: N/A; putative formula: C15H25N2O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342183", "EXTRACTSCAN": "20644", "SCANS": "20644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0927121100-730abe4f9befeda15c88"}, "peaks": [[73.0252, 19.0], [89.023399, 29.0], [97.033897, 19.0], [101.020897, 76.0], [113.023804, 19.0], [119.033096, 19.0], [143.030899, 107.0], [161.044907, 999.0], [179.059204, 231.0], [183.030106, 19.0], [225.040298, 38.0], [243.054199, 113.0], [255.047607, 29.0], [263.077515, 126.0], [281.089386, 29.0], [285.061798, 29.0], [303.071899, 143.0], [323.1073, 19.0], [341.110413, 915.0], [345.0802, 48.0], [363.087891, 164.0], [401.129913, 62.0], [423.110413, 48.0], [447.120209, 19.0], [465.125092, 58.0], [483.136292, 19.0], [503.162109, 19.0], [507.141998, 29.0], [525.139282, 66.0], [543.149109, 48.0], [585.171204, 253.0], [605.200378, 19.0], [623.224426, 29.0], [627.181091, 68.0], [645.195129, 63.0], [683.243774, 81.0], [705.219971, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 380.2562 Da; putative annotation: N/A; putative formula: C22H36O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:11740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342184", "EXTRACTSCAN": "20645", "SCANS": "20645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9620000000-1037a6e3c4a42ad8a767"}, "peaks": [[52.729, 219.0], [54.435101, 179.0], [58.645302, 211.0], [59.0131, 839.0], [67.996498, 246.0], [71.013298, 999.0], [71.029999, 262.0], [78.065102, 198.0], [78.358902, 227.0], [85.094498, 224.0], [89.024101, 878.0], [89.052101, 215.0], [91.699303, 257.0], [91.913597, 533.0], [101.0243, 946.0], [112.985603, 609.0], [113.024498, 672.0], [119.035103, 372.0], [131.035294, 386.0], [146.938599, 381.0], [174.9561, 325.0], [187.487793, 246.0], [204.018295, 263.0], [208.981598, 260.0], [258.914703, 293.0], [266.280487, 249.0], [271.842804, 260.0], [335.908386, 305.0], [478.825287, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 356.2924 Da; putative annotation: N/A; putative formula: C21H40O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:12698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342185", "EXTRACTSCAN": "20646", "SCANS": "20646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9710000000-f72b0b1b2b44da77c8c4"}, "peaks": [[56.866501, 289.0], [58.320999, 430.0], [59.013199, 921.0], [59.5303, 337.0], [61.987801, 406.0], [71.013397, 610.0], [73.028999, 500.0], [82.971603, 470.0], [85.028999, 391.0], [86.183998, 343.0], [89.024101, 647.0], [91.914803, 469.0], [93.595596, 346.0], [97.065598, 357.0], [101.0243, 999.0], [111.870003, 370.0], [112.985802, 801.0], [113.024696, 797.0], [119.265503, 342.0], [136.679092, 431.0], [141.857803, 356.0], [161.045502, 487.0], [183.139099, 553.0], [193.910294, 358.0], [208.553207, 373.0], [222.479706, 340.0], [227.646805, 479.0], [469.765808, 394.0], [510.251587, 409.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 44.0516 Da; putative annotation: N/A; putative formula: H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_2_T10_NEG:scan:2741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342186", "EXTRACTSCAN": "20647", "SCANS": "20647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-2920000000-df2b14e36e0333cb1725"}, "peaks": [[82.028801, 244.0], [82.029503, 358.0], [82.030197, 321.0], [82.030899, 193.0], [87.0075, 388.0], [87.008301, 602.0], [87.009102, 605.0], [87.009804, 388.0], [112.037903, 268.0], [112.039001, 499.0], [112.0401, 709.0], [112.041199, 613.0], [112.042397, 369.0], [114.054298, 298.0], [114.055397, 470.0], [114.056602, 490.0], [114.057701, 319.0], [115.057503, 193.0], [115.058701, 304.0], [115.059799, 298.0], [115.060997, 188.0], [124.039703, 277.0], [124.041, 274.0], [150.053207, 218.0], [150.054901, 323.0], [150.056595, 295.0], [156.046204, 190.0], [156.048096, 298.0], [156.049896, 291.0], [172.060501, 251.0], [172.062607, 262.0], [184.041, 286.0], [184.043396, 409.0], [184.045807, 348.0], [184.048096, 211.0], [184.0979, 251.0], [184.100204, 205.0], [184.112106, 433.0], [184.114502, 744.0], [184.116806, 999.0], [184.119202, 807.0], [184.121597, 473.0], [228.101395, 365.0], [228.104706, 618.0], [228.107895, 769.0], [228.111206, 560.0], [228.114502, 302.0], [228.139603, 309.0], [228.142807, 406.0], [228.146103, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 125.0728 Da; putative annotation: N/A; putative formula: C4H7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep3:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342187", "EXTRACTSCAN": "20648", "SCANS": "20648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9320000000-f46f8dcf5106099630b8"}, "peaks": [[57.034599, 46.0], [58.006001, 19.0], [59.013802, 999.0], [69.034599, 17.0], [71.013802, 207.0], [72.993103, 26.0], [73.029404, 58.0], [80.965103, 27.0], [81.034599, 17.0], [85.029503, 110.0], [87.008698, 76.0], [89.024399, 377.0], [92.929001, 15.0], [95.050201, 18.0], [97.063797, 14.0], [97.065903, 384.0], [99.045097, 65.0], [101.024399, 101.0], [103.0401, 51.0], [112.985603, 22.0], [113.060799, 32.0], [115.0401, 16.0], [119.035004, 64.0], [123.045097, 25.0], [125.060699, 20.0], [127.040001, 58.0], [139.076508, 34.0], [142.946503, 15.0], [145.050598, 68.0], [149.936996, 17.0], [154.946594, 19.0], [163.061203, 14.0], [163.076508, 126.0], [170.941299, 40.0], [181.086899, 84.0], [196.940903, 17.0], [198.936401, 41.0], [201.071106, 91.0], [202.078796, 376.0], [203.081406, 51.0], [203.087296, 45.0], [228.570908, 22.0], [241.072906, 22.0], [261.849213, 17.0], [280.982788, 20.0], [287.113586, 47.0], [299.149811, 97.0], [345.099792, 42.0], [345.155701, 100.0], [345.191895, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 66.0468 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342188", "EXTRACTSCAN": "20649", "SCANS": "20649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9640000000-5d0c59075ba6865745de"}, "peaks": [[52.5196, 152.0], [57.033798, 244.0], [59.012901, 476.0], [69.033798, 176.0], [70.515404, 148.0], [71.012604, 400.0], [72.992104, 613.0], [73.028801, 402.0], [73.454002, 162.0], [75.007698, 181.0], [79.750099, 171.0], [81.0336, 221.0], [83.049202, 846.0], [85.028397, 455.0], [87.007698, 347.0], [97.028397, 295.0], [97.065002, 261.0], [100.171997, 173.0], [102.947701, 234.0], [109.0653, 170.0], [111.044502, 284.0], [112.039398, 336.0], [113.023697, 365.0], [115.003098, 195.0], [118.616096, 176.0], [125.023201, 221.0], [125.060097, 176.0], [129.018799, 334.0], [129.054901, 263.0], [146.937805, 471.0], [161.243607, 199.0], [170.973801, 208.0], [172.989899, 187.0], [185.092804, 301.0], [202.926193, 216.0], [221.842697, 453.0], [223.841003, 400.0], [259.047211, 999.0], [259.081696, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 1018.3267 Da; putative annotation: N/A; putative formula: C61H56N4O3P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1197.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_E_NEG:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342189", "EXTRACTSCAN": "20650", "SCANS": "20650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053s-5936041320-e45b1ac9788cd0926e5c"}, "peaks": [[51.4119, 61.0], [59.014099, 112.0], [63.8764, 57.0], [70.181297, 65.0], [71.014198, 218.0], [89.024696, 383.0], [96.663803, 58.0], [100.241997, 66.0], [101.025002, 259.0], [113.024597, 284.0], [119.035698, 241.0], [125.024803, 138.0], [131.035995, 103.0], [143.035202, 93.0], [161.046402, 298.0], [179.057098, 509.0], [221.067398, 627.0], [263.078613, 172.0], [323.100708, 112.0], [341.109802, 197.0], [382.884094, 67.0], [383.119995, 999.0], [503.164398, 126.0], [527.15918, 73.0], [545.173828, 812.0], [647.211487, 127.0], [665.211121, 145.0], [689.214722, 87.0], [707.22821, 732.0], [869.27478, 555.0], [1031.329834, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 293.0866 Da; putative annotation: N/A; putative formula: C10H19N3O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342190", "EXTRACTSCAN": "20651", "SCANS": "20651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9830000000-a37a841b6b8737b1efb1"}, "peaks": [[57.033901, 103.0], [59.013401, 105.0], [71.012299, 178.0], [71.012901, 323.0], [71.013397, 450.0], [71.014, 381.0], [71.014603, 228.0], [72.991997, 180.0], [72.9925, 277.0], [72.993103, 274.0], [72.993698, 175.0], [85.027603, 204.0], [85.028397, 409.0], [85.029099, 622.0], [85.0299, 598.0], [85.030602, 379.0], [85.031303, 176.0], [95.012802, 128.0], [95.013702, 177.0], [95.014603, 149.0], [99.008003, 103.0], [99.009003, 125.0], [113.021599, 302.0], [113.022697, 634.0], [113.023903, 989.0], [113.025002, 999.0], [113.0261, 647.0], [113.027298, 317.0], [161.018402, 96.0], [161.020401, 161.0], [161.022293, 194.0], [161.0242, 140.0], [175.024002, 123.0], [175.026199, 120.0], [193.030807, 109.0], [193.033295, 181.0], [193.035904, 211.0], [193.038406, 150.0], [208.054398, 114.0], [208.057297, 134.0], [236.083298, 100.0], [236.0867, 154.0], [236.090195, 148.0], [238.101807, 97.0], [238.105301, 101.0], [266.089386, 124.0], [266.093506, 234.0], [266.097595, 338.0], [266.101715, 302.0], [266.105804, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 79.9296 Da; putative annotation: N/A; putative formula: HO-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342191", "EXTRACTSCAN": "20652", "SCANS": "20652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-960cdc433b5eb9e56644"}, "peaks": [[79.955803, 37.0], [107.049103, 11.0], [121.028198, 13.0], [147.0802, 97.0], [163.0392, 34.0], [163.076706, 11.0], [185.021393, 20.0], [189.054504, 15.0], [191.034195, 578.0], [191.056107, 13.0], [191.070496, 999.0], [203.031799, 18.0], [224.940796, 73.0], [225.014206, 48.0], [226.178406, 10.0], [270.993805, 34.0], [271.02829, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 642.4842 Da; putative annotation: N/A; putative formula: C37H58N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:2423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342192", "EXTRACTSCAN": "20653", "SCANS": "20653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057l-3190000030-3a27989571d9914be0ba"}, "peaks": [[69.428299, 16.0], [78.957497, 818.0], [80.369797, 18.0], [84.270699, 19.0], [89.495399, 18.0], [91.9216, 49.0], [91.927803, 157.0], [92.616203, 23.0], [96.968102, 236.0], [107.864998, 22.0], [112.984299, 42.0], [126.807503, 19.0], [152.994705, 311.0], [207.3013, 20.0], [223.000793, 193.0], [241.011795, 622.0], [247.274902, 20.0], [253.254501, 41.0], [255.205795, 25.0], [255.213501, 25.0], [255.232895, 999.0], [256.236694, 116.0], [259.022491, 82.0], [279.232697, 741.0], [280.235992, 95.0], [297.037994, 41.0], [299.259796, 107.0], [370.229492, 22.0], [391.2258, 214.0], [412.856903, 22.0], [553.276794, 145.0], [571.283081, 30.0], [698.438293, 21.0], [832.357483, 24.0], [833.518494, 727.0], [834.523499, 371.0], [835.531616, 65.0], [901.507019, 345.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 371.1213 Da; putative annotation: N/A; putative formula: C16H21NO9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "568.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_A11:scan:1032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342193", "EXTRACTSCAN": "20654", "SCANS": "20654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015d-0902000000-0bf7237da0872c1fe001"}, "peaks": [[54.397301, 24.0], [54.832001, 27.0], [55.430302, 23.0], [57.7869, 25.0], [64.394096, 28.0], [71.013496, 56.0], [79.652397, 27.0], [82.287903, 27.0], [87.008698, 57.0], [113.024498, 50.0], [121.030403, 32.0], [123.008797, 35.0], [137.025101, 144.0], [138.033096, 85.0], [139.004303, 35.0], [153.019104, 164.0], [153.055099, 183.0], [167.723206, 36.0], [168.042801, 999.0], [181.014297, 165.0], [182.022202, 222.0], [183.031693, 79.0], [183.066193, 356.0], [196.038193, 86.0], [197.0457, 949.0], [292.995209, 30.0], [299.114685, 32.0], [326.066406, 109.0], [341.088013, 846.0], [341.127594, 48.0], [449.170502, 32.0], [525.163025, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 120.0058 Da; putative annotation: N/A; putative formula: C3H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E35_NEG:scan:1309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342194", "EXTRACTSCAN": "20655", "SCANS": "20655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y1-2943000000-c98833b5241bd1bc9145"}, "peaks": [[51.869598, 159.0], [65.715897, 185.0], [71.012199, 317.0], [73.874199, 178.0], [83.029198, 167.0], [104.237801, 157.0], [123.007202, 609.0], [134.106796, 214.0], [137.022797, 509.0], [138.031006, 473.0], [153.054001, 368.0], [159.799805, 178.0], [163.039307, 229.0], [165.018097, 220.0], [171.489197, 193.0], [195.064804, 999.0], [236.021606, 194.0], [239.526398, 186.0], [242.726105, 204.0], [246.332108, 199.0], [251.272995, 190.0], [253.296707, 215.0], [261.528595, 207.0], [270.992615, 357.0], [272.123993, 187.0], [314.983307, 385.0], [315.073914, 250.0], [315.109985, 365.0], [315.144012, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chromone-3-carboxylic acid (delta mass: 115.9744 Da; putative annotation: N/A; putative formula: C3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:1385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342195", "EXTRACTSCAN": "20656", "SCANS": "20656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1950000000-603d88740d5fb0fbe836"}, "peaks": [[51.829399, 83.0], [70.9842, 208.0], [75.4776, 83.0], [101.021896, 84.0], [105.033302, 180.0], [105.412903, 100.0], [112.861099, 82.0], [117.0327, 108.0], [119.4963, 73.0], [133.027893, 327.0], [153.807404, 93.0], [161.022903, 999.0], [189.0177, 201.0], [217.013, 263.0], [233.009094, 459.0], [261.004486, 585.0], [304.993713, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 664.2572 Da; putative annotation: N/A; putative formula: C42H36N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_RE3_01_8489:scan:517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342196", "EXTRACTSCAN": "20657", "SCANS": "20657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0922000000-88ffd4fe1a90e7237980"}, "peaks": [[95.954201, 158.0], [107.052597, 120.0], [109.032997, 136.0], [109.075699, 118.0], [122.0392, 535.0], [123.043999, 80.0], [135.048798, 564.0], [137.062607, 999.0], [147.042694, 88.0], [152.085602, 138.0], [163.122406, 107.0], [168.045197, 156.0], [172.044006, 91.0], [173.067902, 120.0], [173.116699, 146.0], [175.030807, 116.0], [175.076096, 106.0], [176.069504, 119.0], [180.047806, 87.0], [180.973297, 102.0], [181.047699, 614.0], [187.078903, 121.0], [203.065903, 111.0], [211.0923, 83.0], [217.086105, 163.0], [219.099899, 140.0], [234.088196, 123.0], [244.103699, 121.0], [252.123596, 133.0], [257.117615, 94.0], [279.134094, 96.0], [319.147308, 107.0], [321.002197, 127.0], [321.113312, 80.0], [322.035706, 96.0], [334.12851, 103.0], [340.092712, 83.0], [341.161285, 86.0], [351.136505, 112.0], [357.019989, 138.0], [361.186005, 104.0], [367.160309, 203.0], [378.985291, 178.0], [429.222107, 107.0], [437.196594, 158.0], [480.230011, 193.0], [520.201721, 92.0], [609.268005, 111.0], [801.299194, 201.0], [801.396912, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 266.0837 Da; putative annotation: N/A; putative formula: C10H20O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_D1-D12_NEG:scan:3180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342197", "EXTRACTSCAN": "20658", "SCANS": "20658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-b0db0336c870695b67de"}, "peaks": [[92.050003, 55.0], [102.055298, 18.0], [128.034607, 129.0], [133.051193, 165.0], [135.055603, 98.0], [136.039597, 178.0], [146.045197, 26.0], [147.055298, 22.0], [148.062805, 29.0], [173.521698, 33.0], [175.086899, 13.0], [176.0569, 999.0], [177.060501, 54.0], [177.102402, 120.0], [203.081696, 29.0], [220.084305, 17.0], [221.0923, 161.0], [222.095505, 15.0], [247.071304, 28.0], [265.081696, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 306.116 Da; putative annotation: N/A; putative formula: C14H28O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342198", "EXTRACTSCAN": "20659", "SCANS": "20659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0669101000-040f6b822b08f9410de2"}, "peaks": [[101.0233, 183.0], [113.0242, 180.0], [143.035599, 137.0], [161.046005, 221.0], [174.9608, 124.0], [179.056503, 88.0], [201.020599, 136.0], [277.093597, 767.0], [304.905396, 119.0], [341.11319, 999.0], [379.150604, 131.0], [421.143707, 173.0], [522.215088, 110.0], [600.837585, 63.0], [601.194519, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 490.3209 Da; putative annotation: N/A; putative formula: C32H38N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:12361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342199", "EXTRACTSCAN": "20660", "SCANS": "20660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9720200000-54f1cbe60251d671bf48"}, "peaks": [[54.556999, 124.0], [59.0131, 577.0], [61.815601, 172.0], [66.907898, 165.0], [71.0131, 999.0], [73.028801, 331.0], [78.851997, 164.0], [79.6371, 149.0], [85.028702, 233.0], [89.024002, 592.0], [91.110199, 157.0], [91.688301, 206.0], [91.9133, 287.0], [97.065598, 496.0], [97.360001, 161.0], [101.024101, 877.0], [104.831902, 168.0], [109.300301, 197.0], [110.0336, 178.0], [112.985497, 345.0], [115.197098, 198.0], [123.166801, 169.0], [139.389893, 175.0], [143.034393, 230.0], [159.066299, 746.0], [161.011902, 170.0], [161.045395, 279.0], [196.538498, 167.0], [224.801193, 207.0], [233.1642, 204.0], [251.212799, 170.0], [257.404388, 174.0], [287.328186, 185.0], [288.428894, 175.0], [301.873993, 201.0], [364.623291, 208.0], [462.337585, 209.0], [471.347687, 455.0], [491.359406, 599.0], [492.360504, 319.0], [517.37793, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 55.9898 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:54_b3t4_double_KO_4uL:scan:873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342200", "EXTRACTSCAN": "20661", "SCANS": "20661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0940000000-1cdf488996146ce1a7df"}, "peaks": [[63.696201, 15.0], [65.997299, 30.0], [74.023598, 32.0], [91.029198, 50.0], [94.278801, 17.0], [110.975098, 18.0], [115.074997, 40.0], [126.091698, 53.0], [130.0513, 19.0], [130.086502, 33.0], [139.041306, 15.0], [140.069702, 15.0], [156.819305, 18.0], [158.035797, 149.0], [158.071396, 999.0], [171.043396, 75.0], [180.490005, 17.0], [186.066895, 138.0], [199.037994, 79.0], [214.061996, 718.0], [214.108307, 58.0], [214.143906, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 646.3364 Da; putative annotation: N/A; putative formula: C46H47OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-B-CC:scan:7885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342201", "EXTRACTSCAN": "20662", "SCANS": "20662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01xx-8901001000-d1b230e5c3ca83356487"}, "peaks": [[59.012299, 207.0], [71.012299, 195.0], [72.9916, 773.0], [78.603897, 132.0], [80.963303, 200.0], [85.027901, 456.0], [92.107803, 554.0], [92.112999, 152.0], [105.017899, 222.0], [113.023102, 999.0], [145.847702, 172.0], [161.007996, 161.0], [175.024094, 219.0], [191.0186, 157.0], [193.034393, 904.0], [248.855896, 172.0], [342.802094, 183.0], [396.27951, 160.0], [677.355896, 570.0], [744.888428, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180317-02!1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 46.013 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_GG5_01_8440:scan:486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342202", "EXTRACTSCAN": "20663", "SCANS": "20663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0029000000-fec7ac2421d367d00c81"}, "peaks": [[146.963196, 34.0], [165.093399, 67.0], [216.040298, 83.0], [225.047302, 69.0], [241.085693, 41.0], [258.089111, 102.0], [267.173492, 56.0], [285.179688, 50.0], [286.16449, 82.0], [297.157715, 75.0], [298.156708, 84.0], [313.183899, 181.0], [313.770111, 68.0], [314.142914, 134.0], [318.984009, 76.0], [329.180115, 193.0], [331.2771, 28.0], [358.985901, 61.0], [359.109589, 108.0], [359.148285, 308.0], [373.163696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 657.6385 Da; putative annotation: N/A; putative formula: C40H79N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "998.747000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:6668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342203", "EXTRACTSCAN": "20664", "SCANS": "20664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4911000000-8630272d2527509371f5"}, "peaks": [[84.668701, 89.0], [85.028503, 158.0], [87.008202, 110.0], [89.023697, 992.0], [101.023499, 999.0], [113.023697, 726.0], [119.034203, 292.0], [131.034897, 110.0], [146.960495, 110.0], [161.044907, 155.0], [174.954498, 214.0], [178.991898, 101.0], [197.170807, 97.0], [205.894608, 115.0], [225.842102, 122.0], [271.051514, 104.0], [305.042908, 395.0], [391.099701, 122.0], [674.640991, 242.0], [933.481628, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 188.0494 Da; putative annotation: N/A; putative formula: C12H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342204", "EXTRACTSCAN": "20665", "SCANS": "20665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rf-9510000000-4ad036a88fd17f45de42"}, "peaks": [[50.747002, 69.0], [57.034599, 94.0], [59.013699, 125.0], [64.287903, 72.0], [66.024399, 87.0], [67.018898, 83.0], [69.034599, 89.0], [71.013901, 999.0], [74.024902, 104.0], [78.959099, 188.0], [79.556999, 88.0], [79.957703, 93.0], [83.014099, 114.0], [85.010696, 422.0], [85.0298, 165.0], [87.009003, 86.0], [89.0401, 418.0], [93.035202, 707.0], [95.014099, 85.0], [113.026001, 138.0], [114.025703, 111.0], [115.021797, 702.0], [127.0215, 127.0], [134.0383, 418.0], [145.032593, 172.0], [165.222305, 103.0], [173.045502, 159.0], [187.043198, 114.0], [191.057907, 120.0], [193.051697, 438.0], [198.3181, 92.0], [205.054092, 200.0], [205.093506, 116.0], [217.050797, 97.0], [272.789612, 99.0], [303.552185, 91.0], [307.08429, 125.0], [367.108307, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 236.1783 Da; putative annotation: N/A; putative formula: C15H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342205", "EXTRACTSCAN": "20666", "SCANS": "20666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9510000000-17fed9d3295f65ae69f2"}, "peaks": [[59.013599, 531.0], [59.334599, 114.0], [63.5821, 100.0], [71.013802, 714.0], [71.924599, 134.0], [72.066803, 128.0], [72.993202, 249.0], [75.008797, 226.0], [79.395699, 121.0], [85.0298, 635.0], [87.0093, 218.0], [99.009697, 237.0], [107.550598, 124.0], [113.025703, 999.0], [115.098297, 120.0], [118.160698, 135.0], [170.400696, 138.0], [187.853806, 131.0], [197.837006, 128.0], [198.748703, 136.0], [248.118896, 145.0], [253.181702, 568.0], [360.910095, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gluconic acid (delta mass: 234.0501 Da; putative annotation: N/A; putative formula: C8H6N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342206", "EXTRACTSCAN": "20667", "SCANS": "20667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0041-9230000000-0efe48e5c555ebeafbbe"}, "peaks": [[50.8283, 85.0], [56.879002, 92.0], [59.013699, 124.0], [59.756802, 85.0], [70.737396, 96.0], [71.013802, 175.0], [75.008904, 578.0], [86.025101, 788.0], [89.385498, 114.0], [90.303398, 113.0], [99.009804, 250.0], [99.021202, 162.0], [129.9729, 110.0], [140.693207, 115.0], [195.051498, 433.0], [195.806107, 105.0], [233.041901, 999.0], [285.393311, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 106.042 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_026:scan:1611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342207", "EXTRACTSCAN": "20668", "SCANS": "20668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-6900000000-baf8d044202389bebcde"}, "peaks": [[57.0336, 706.0], [59.012901, 708.0], [69.034203, 240.0], [71.012398, 247.0], [72.992302, 438.0], [73.028603, 213.0], [83.048897, 241.0], [85.028503, 259.0], [87.007301, 517.0], [95.050003, 303.0], [107.049797, 269.0], [109.028, 243.0], [109.064697, 331.0], [111.044197, 263.0], [113.022499, 235.0], [121.065102, 377.0], [123.043404, 315.0], [123.080902, 276.0], [125.058701, 252.0], [135.081299, 182.0], [137.058899, 408.0], [137.097397, 276.0], [149.095703, 999.0], [151.077301, 307.0], [165.0914, 198.0], [193.0849, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 680.621 Da; putative annotation: N/A; putative formula: C45H80N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.643000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2fr_neg:scan:9755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342208", "EXTRACTSCAN": "20669", "SCANS": "20669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9420000010-fef1ba4f79fe72ac07a8"}, "peaks": [[70.619202, 166.0], [74.681801, 154.0], [76.206703, 229.0], [78.957802, 999.0], [82.326797, 190.0], [86.177803, 164.0], [92.218201, 296.0], [96.969299, 215.0], [106.5868, 182.0], [107.291199, 171.0], [117.530403, 179.0], [128.768097, 179.0], [128.777298, 215.0], [136.250504, 172.0], [150.931595, 188.0], [241.010803, 455.0], [278.022491, 265.0], [435.703003, 228.0], [612.694275, 243.0], [777.576416, 261.0], [819.594788, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONATE (delta mass: 170.1299 Da; putative annotation: N/A; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342209", "EXTRACTSCAN": "20670", "SCANS": "20670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9600000000-74d4c587fd1e0eace892"}, "peaks": [[50.5392, 76.0], [59.012402, 999.0], [60.710098, 71.0], [71.012604, 215.0], [72.9916, 111.0], [75.0075, 109.0], [85.028099, 573.0], [91.795998, 83.0], [95.012299, 105.0], [107.187698, 86.0], [113.023102, 498.0], [115.1213, 90.0], [126.502602, 99.0], [128.641006, 91.0], [129.017303, 133.0], [147.407806, 88.0], [156.875305, 87.0], [171.464493, 110.0], [187.133301, 415.0], [255.317505, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 3'-monophosphate (delta mass: 79.9664 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:3318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342210", "EXTRACTSCAN": "20671", "SCANS": "20671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9200000000-d13d78b4f47a328ff5d4"}, "peaks": [[78.959099, 999.0], [96.969597, 27.0], [110.036003, 73.0], [158.925507, 260.0], [304.034302, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 172.0894 Da; putative annotation: N/A; putative formula: C5H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N10_neg_1:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342211", "EXTRACTSCAN": "20672", "SCANS": "20672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-7932200000-03472fc9d34a044295ab"}, "peaks": [[57.0336, 210.0], [59.012798, 404.0], [59.199001, 134.0], [64.250603, 137.0], [66.344002, 145.0], [71.013, 193.0], [72.991898, 372.0], [73.028099, 211.0], [78.917999, 196.0], [79.9561, 194.0], [80.964203, 188.0], [83.048798, 158.0], [85.028297, 377.0], [87.007599, 440.0], [99.044296, 151.0], [111.044098, 419.0], [112.984398, 171.0], [113.023399, 163.0], [113.756203, 165.0], [115.038803, 171.0], [121.064598, 140.0], [123.044502, 250.0], [123.080597, 236.0], [125.024101, 176.0], [125.060699, 149.0], [137.059692, 214.0], [139.074707, 175.0], [149.059692, 165.0], [151.075104, 153.0], [158.857605, 146.0], [163.076096, 206.0], [177.093002, 211.0], [181.048706, 181.0], [189.054794, 153.0], [189.091202, 281.0], [193.085297, 184.0], [203.107407, 195.0], [205.086105, 155.0], [219.1026, 212.0], [222.156998, 296.0], [241.123093, 217.0], [243.102295, 220.0], [245.118896, 168.0], [274.438599, 128.0], [303.159912, 286.0], [329.137909, 226.0], [334.259003, 129.0], [347.153503, 214.0], [363.144196, 293.0], [409.154999, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 446.142 Da; putative annotation: N/A; putative formula: C17H22N10OS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342212", "EXTRACTSCAN": "20673", "SCANS": "20673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-59d4433c1a17dd38b993"}, "peaks": [[121.028503, 16.0], [138.030701, 25.0], [153.018799, 18.0], [153.055099, 145.0], [168.039398, 14.0], [169.052307, 14.0], [182.0224, 79.0], [197.044205, 999.0], [198.046707, 65.0], [370.007385, 21.0], [643.31842, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 336.1054 Da; putative annotation: N/A; putative formula: C26H12N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342213", "EXTRACTSCAN": "20674", "SCANS": "20674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f76-9600000000-730512d7522a2db35bbc"}, "peaks": [[50.847198, 89.0], [53.390701, 78.0], [55.4394, 88.0], [57.427799, 89.0], [57.489799, 73.0], [59.012402, 583.0], [61.986801, 252.0], [65.3881, 112.0], [71.012398, 585.0], [73.028, 205.0], [75.062897, 100.0], [75.096703, 79.0], [82.084, 82.0], [85.028, 127.0], [87.007401, 110.0], [89.023003, 942.0], [91.799896, 899.0], [98.780998, 85.0], [101.022903, 999.0], [102.322998, 120.0], [103.038803, 88.0], [113.023102, 276.0], [119.0336, 231.0], [122.249001, 85.0], [143.033493, 233.0], [147.217606, 88.0], [147.397705, 96.0], [161.044296, 178.0], [163.060501, 113.0], [177.506393, 85.0], [179.055893, 116.0], [184.419907, 91.0], [193.070801, 547.0], [221.067505, 124.0], [300.375214, 122.0], [300.509186, 98.0], [339.129486, 114.0], [397.119293, 95.0], [442.084991, 91.0], [531.424683, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-D-GLUCOSAMINE (delta mass: 71.0259 Da; putative annotation: N/A; putative formula: HN5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:1171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342214", "EXTRACTSCAN": "20675", "SCANS": "20675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg3-9560000000-9040118f45ac16f2bef5"}, "peaks": [[57.0345, 57.0], [58.005901, 16.0], [58.455502, 12.0], [59.013699, 999.0], [59.015499, 35.0], [59.0163, 26.0], [60.175598, 13.0], [61.844101, 14.0], [67.055298, 42.0], [71.013802, 487.0], [72.993103, 30.0], [73.029404, 104.0], [83.013802, 54.0], [85.029404, 202.0], [87.008904, 27.0], [89.024399, 360.0], [93.034798, 15.0], [95.013901, 37.0], [99.008904, 43.0], [101.024399, 510.0], [111.045097, 39.0], [113.024498, 253.0], [115.076599, 30.0], [118.0737, 15.0], [119.035004, 232.0], [125.024597, 23.0], [129.055801, 39.0], [131.035202, 27.0], [143.035004, 50.0], [151.387604, 12.0], [159.030502, 24.0], [161.045593, 165.0], [173.494705, 25.0], [173.503296, 33.0], [179.056305, 33.0], [201.070999, 13.0], [201.180496, 17.0], [202.078796, 560.0], [202.095901, 93.0], [202.100494, 69.0], [202.107498, 39.0], [247.118698, 200.0], [265.067505, 14.0], [291.108704, 822.0], [291.127991, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0318 Da; putative annotation: 2-Hydroxy-4-methoxybenzoic acid; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:6136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342215", "EXTRACTSCAN": "20676", "SCANS": "20676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-3920000000-48724bb75246518e9d61"}, "peaks": [[51.865101, 80.0], [58.223202, 78.0], [59.0131, 415.0], [62.2934, 82.0], [67.463501, 74.0], [68.622498, 74.0], [71.013199, 325.0], [75.213699, 91.0], [89.023903, 454.0], [90.933098, 92.0], [93.608803, 76.0], [101.0242, 163.0], [101.092003, 93.0], [102.6241, 91.0], [103.830299, 88.0], [108.0215, 161.0], [112.385696, 112.0], [113.0242, 144.0], [117.9067, 87.0], [118.6446, 81.0], [123.045097, 480.0], [124.0485, 107.0], [127.486702, 92.0], [135.029694, 605.0], [136.017395, 103.0], [141.363297, 96.0], [144.615402, 85.0], [151.921402, 122.0], [167.034805, 999.0], [168.038498, 124.0], [169.014008, 181.0], [181.049698, 107.0], [190.546005, 106.0], [193.2397, 100.0], [209.045502, 458.0], [215.372192, 95.0], [216.687698, 133.0], [221.001099, 92.0], [227.782806, 94.0], [248.929398, 106.0], [260.835999, 92.0], [324.051086, 111.0], [329.087799, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 208.109 Da; putative annotation: Tuberonic acid; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_B10:scan:754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342216", "EXTRACTSCAN": "20677", "SCANS": "20677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9880000000-70f53c67dc7f3d46f615"}, "peaks": [[50.4198, 64.0], [51.384899, 53.0], [52.4632, 58.0], [56.424599, 64.0], [59.013199, 166.0], [69.764099, 55.0], [71.013496, 238.0], [73.028999, 66.0], [78.323502, 65.0], [84.6427, 62.0], [89.024399, 248.0], [101.024498, 311.0], [101.655899, 63.0], [103.0401, 87.0], [163.061707, 92.0], [181.123505, 490.0], [215.296295, 83.0], [225.113403, 999.0], [510.399689, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 240.0764 Da; putative annotation: N/A; putative formula: C8H17O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342217", "EXTRACTSCAN": "20678", "SCANS": "20678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-4690300000-bd651a33318dbce72825"}, "peaks": [[52.407001, 22.0], [54.194599, 20.0], [59.0135, 80.0], [63.727299, 27.0], [68.107803, 24.0], [71.013702, 106.0], [72.992996, 47.0], [75.008598, 94.0], [84.401299, 27.0], [85.029404, 226.0], [87.008598, 50.0], [89.024498, 65.0], [92.064003, 36.0], [95.013603, 46.0], [99.008698, 51.0], [101.9627, 27.0], [103.0037, 77.0], [113.024399, 670.0], [113.032501, 36.0], [118.529404, 27.0], [119.066399, 25.0], [133.014404, 99.0], [141.753601, 26.0], [172.039093, 29.0], [174.696198, 24.0], [175.024597, 202.0], [193.035599, 82.0], [218.110794, 32.0], [231.100403, 111.0], [245.080093, 35.0], [257.050812, 48.0], [257.079803, 999.0], [257.141998, 58.0], [257.175598, 397.0], [266.406708, 37.0], [271.0961, 125.0], [304.232513, 50.0], [369.095612, 39.0], [433.113312, 117.0], [433.205902, 507.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 241.0353 Da; putative annotation: N/A; putative formula: C6H12NO7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_36_HILICneg:scan:12278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342218", "EXTRACTSCAN": "20679", "SCANS": "20679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9611200000-eb6321f5b8dfee76d862"}, "peaks": [[41.158901, 236.0], [43.433201, 256.0], [49.552601, 244.0], [51.943501, 307.0], [53.601501, 225.0], [55.171101, 242.0], [58.362301, 267.0], [59.014198, 361.0], [66.452698, 244.0], [71.014099, 367.0], [89.024803, 403.0], [101.024101, 347.0], [119.0364, 316.0], [161.046295, 999.0], [179.056198, 513.0], [221.068207, 384.0], [316.20459, 263.0], [372.76001, 254.0], [420.093597, 840.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CELLOBIOSE (delta mass: 56.0163 Da; putative annotation: N/A; putative formula: C3H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_2:scan:451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342219", "EXTRACTSCAN": "20680", "SCANS": "20680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9538000000-6dc92c6b36c5504b58d6"}, "peaks": [[56.294498, 91.0], [57.0336, 104.0], [59.012798, 297.0], [59.016102, 86.0], [59.4706, 82.0], [60.651199, 101.0], [71.012604, 188.0], [72.991898, 212.0], [73.028503, 264.0], [80.963898, 155.0], [83.0494, 126.0], [85.028397, 154.0], [87.007698, 199.0], [93.033302, 129.0], [95.049103, 135.0], [97.028503, 205.0], [99.0439, 156.0], [101.023804, 115.0], [107.0485, 112.0], [111.0439, 102.0], [113.022797, 104.0], [121.065002, 94.0], [125.023804, 165.0], [131.782898, 98.0], [147.080902, 109.0], [149.060303, 108.0], [163.0755, 228.0], [171.080704, 135.0], [177.091095, 176.0], [203.1073, 208.0], [219.459198, 600.0], [229.087296, 92.0], [303.132202, 192.0], [309.096985, 200.0], [335.114014, 237.0], [353.082703, 176.0], [353.127197, 384.0], [397.068604, 248.0], [397.118713, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 398.1939 Da; putative annotation: N/A; putative formula: C20H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:11041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342220", "EXTRACTSCAN": "20681", "SCANS": "20681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n1-7900000000-55ac10808ebe3b30dbaa"}, "peaks": [[55.1595, 104.0], [56.278999, 116.0], [59.0131, 545.0], [65.002899, 139.0], [71.013298, 353.0], [71.513802, 109.0], [83.544098, 120.0], [89.024002, 999.0], [89.815399, 118.0], [90.150497, 125.0], [90.198502, 106.0], [101.0242, 486.0], [112.985497, 201.0], [114.196899, 119.0], [119.035103, 234.0], [128.903107, 121.0], [130.943802, 135.0], [131.035004, 416.0], [149.045395, 702.0], [169.014008, 166.0], [181.266998, 165.0], [186.073898, 129.0], [191.056, 319.0], [192.702103, 132.0], [265.144592, 305.0], [390.108612, 128.0], [433.803009, 161.0], [447.946991, 143.0], [503.862793, 143.0], [517.143616, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 468.185 Da; putative annotation: N/A; putative formula: C20H36O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342221", "EXTRACTSCAN": "20682", "SCANS": "20682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4922001000-921b6c8946bcae6be744"}, "peaks": [[55.521301, 88.0], [59.012501, 166.0], [64.631798, 100.0], [66.153603, 84.0], [66.832298, 92.0], [71.0131, 123.0], [89.0233, 298.0], [101.0233, 255.0], [113.023499, 191.0], [128.034393, 999.0], [131.070404, 116.0], [133.969406, 116.0], [149.0448, 108.0], [161.044403, 217.0], [179.054306, 112.0], [222.169296, 147.0], [248.293793, 94.0], [282.112, 153.0], [299.394897, 96.0], [317.1474, 128.0], [359.157715, 235.0], [364.295807, 122.0], [383.118988, 143.0], [647.235718, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 284.2352 Da; putative annotation: N/A; putative formula: C17H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample12_1295_Pellet_1_3LNEG:scan:4568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342222", "EXTRACTSCAN": "20683", "SCANS": "20683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5492000000-e5e1e9ba5f1384eff1af"}, "peaks": [[55.049301, 38.0], [59.012798, 98.0], [62.483501, 33.0], [71.012802, 48.0], [84.2687, 31.0], [87.007797, 288.0], [89.023201, 96.0], [101.023499, 353.0], [109.930901, 37.0], [113.022903, 80.0], [119.033203, 42.0], [143.0345, 80.0], [237.678802, 38.0], [255.233093, 999.0], [255.264206, 41.0], [290.6185, 40.0], [323.099304, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 158.0156 Da; putative annotation: N/A; putative formula: C13H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342223", "EXTRACTSCAN": "20684", "SCANS": "20684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-9800000000-81b7a012b935110c7d39"}, "peaks": [[58.005199, 66.0], [58.005402, 126.0], [58.0056, 174.0], [58.005798, 140.0], [58.006001, 60.0], [59.013, 119.0], [59.013199, 228.0], [59.013401, 334.0], [59.013599, 304.0], [59.013802, 186.0], [59.014, 77.0], [71.012703, 65.0], [71.012901, 236.0], [71.013199, 504.0], [71.013496, 791.0], [71.013802, 802.0], [71.014099, 517.0], [71.014397, 247.0], [71.014603, 62.0], [72.992401, 138.0], [72.992699, 239.0], [72.992996, 313.0], [72.993301, 240.0], [72.993599, 133.0], [88.040001, 58.0], [88.040398, 70.0], [88.040802, 61.0], [89.023499, 128.0], [89.023903, 261.0], [89.0243, 399.0], [89.024696, 385.0], [89.025101, 244.0], [89.025497, 112.0], [101.022903, 114.0], [101.023399, 393.0], [101.023804, 717.0], [101.0243, 999.0], [101.024803, 840.0], [101.025299, 503.0], [101.025803, 193.0], [119.033096, 111.0], [119.033699, 360.0], [119.034302, 624.0], [119.034897, 817.0], [119.0355, 636.0], [119.036102, 369.0], [119.036797, 123.0], [130.0867, 75.0], [130.087402, 92.0], [130.088104, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 309.1065 Da; putative annotation: N/A; putative formula: C14H20N3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:3896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342224", "EXTRACTSCAN": "20685", "SCANS": "20685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-1a962eceef0b168d4ade"}, "peaks": [[58.005402, 121.0], [58.0056, 161.0], [58.005798, 127.0], [58.029301, 152.0], [58.029499, 161.0], [58.029701, 106.0], [59.013, 164.0], [59.013199, 295.0], [59.013401, 415.0], [59.013599, 360.0], [59.013802, 215.0], [71.012703, 110.0], [71.012901, 332.0], [71.013199, 659.0], [71.013496, 999.0], [71.013802, 971.0], [71.014099, 614.0], [71.014397, 280.0], [72.992599, 186.0], [72.992897, 248.0], [72.993202, 197.0], [72.9935, 114.0], [73.028999, 122.0], [73.029297, 157.0], [73.029602, 121.0], [75.008499, 133.0], [75.008797, 126.0], [83.013901, 116.0], [85.0289, 119.0], [85.029198, 192.0], [85.029602, 206.0], [85.029999, 138.0], [87.0084, 112.0], [87.008698, 152.0], [87.009102, 123.0], [89.023499, 199.0], [89.023903, 386.0], [89.0243, 573.0], [89.024696, 536.0], [89.025101, 332.0], [89.025497, 144.0], [101.023399, 153.0], [101.023804, 268.0], [101.0243, 358.0], [101.024803, 287.0], [101.025299, 168.0], [191.054092, 134.0], [191.055405, 220.0], [191.056595, 248.0], [191.057907, 172.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 262.0073 Da; putative annotation: N/A; putative formula: C7H6N2O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342225", "EXTRACTSCAN": "20686", "SCANS": "20686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kn9-9311000000-5387460859a9b01f4e2c"}, "peaks": [[57.034302, 42.0], [58.0061, 43.0], [59.013901, 484.0], [63.229198, 45.0], [69.034401, 62.0], [71.014, 650.0], [72.993202, 51.0], [73.029602, 187.0], [78.959099, 426.0], [80.916702, 55.0], [80.969803, 81.0], [80.9748, 999.0], [83.013802, 81.0], [85.029701, 135.0], [87.009003, 55.0], [87.850899, 43.0], [89.0243, 107.0], [96.109001, 50.0], [97.029602, 209.0], [99.008102, 69.0], [101.024597, 376.0], [108.177002, 45.0], [113.024399, 178.0], [119.035301, 44.0], [122.0662, 48.0], [141.017395, 174.0], [143.034897, 143.0], [153.017105, 78.0], [155.032593, 251.0], [161.045105, 262.0], [179.050995, 73.0], [221.046204, 656.0], [243.018906, 132.0], [303.027588, 337.0], [304.821808, 46.0], [306.439789, 48.0], [409.808014, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 426.0537 Da; putative annotation: N/A; putative formula: C21H10N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342226", "EXTRACTSCAN": "20687", "SCANS": "20687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9801010000-52fd2a9240210a78dac8"}, "peaks": [[54.2038, 26.0], [55.0191, 60.0], [57.034698, 110.0], [58.006001, 37.0], [59.013901, 480.0], [67.018898, 22.0], [71.014, 677.0], [72.993202, 55.0], [73.029602, 81.0], [83.014198, 79.0], [85.029602, 466.0], [85.771004, 26.0], [87.008904, 44.0], [89.024498, 335.0], [95.013901, 157.0], [97.029701, 80.0], [99.008904, 46.0], [101.024597, 343.0], [113.024498, 999.0], [119.035004, 141.0], [131.035095, 43.0], [143.035095, 140.0], [161.045593, 675.0], [179.0504, 311.0], [197.746704, 23.0], [211.988205, 26.0], [221.046204, 171.0], [263.039795, 43.0], [281.05069, 39.0], [341.062195, 27.0], [365.058899, 62.0], [383.067108, 259.0], [425.070312, 56.0], [545.094177, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 264.2449 Da; putative annotation: N/A; putative formula: C18H32O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_02472:scan:8224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342227", "EXTRACTSCAN": "20688", "SCANS": "20688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9340000000-88c8d6beb221f93e266b"}, "peaks": [[52.2673, 29.0], [54.9286, 31.0], [56.6124, 28.0], [59.013401, 999.0], [69.381897, 32.0], [71.013603, 128.0], [71.761902, 33.0], [73.029198, 87.0], [77.8647, 38.0], [80.357399, 30.0], [85.029404, 102.0], [89.0243, 225.0], [101.024498, 213.0], [103.0401, 150.0], [104.953796, 100.0], [112.985603, 85.0], [113.586403, 32.0], [119.035004, 34.0], [127.127197, 27.0], [141.634003, 28.0], [157.020294, 30.0], [176.391403, 32.0], [241.2173, 49.0], [277.962891, 29.0], [281.248413, 691.0], [296.511688, 32.0], [299.822388, 30.0], [309.174408, 37.0], [309.204895, 39.0], [388.063202, 29.0], [404.538788, 27.0], [422.347687, 29.0], [433.660309, 32.0], [445.332794, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 502.2512 Da; putative annotation: N/A; putative formula: C28H34N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:3427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342228", "EXTRACTSCAN": "20689", "SCANS": "20689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-684bbc5d791d3bb005be"}, "peaks": [[101.339798, 21.0], [105.8368, 21.0], [130.091995, 19.0], [134.027206, 24.0], [134.037598, 695.0], [149.060394, 91.0], [160.016006, 33.0], [175.038605, 139.0], [193.049301, 999.0], [193.067001, 33.0], [204.348602, 25.0], [226.5681, 22.0], [253.624893, 23.0], [284.015015, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 712.2283 Da; putative annotation: N/A; putative formula: C39H32N6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342229", "EXTRACTSCAN": "20690", "SCANS": "20690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-3982000000-74429882ff82507645b8"}, "peaks": [[63.101799, 90.0], [71.012703, 104.0], [73.028397, 172.0], [77.332802, 79.0], [89.023201, 285.0], [101.023201, 422.0], [113.0233, 302.0], [118.100502, 81.0], [138.292694, 77.0], [161.0448, 773.0], [163.404205, 86.0], [179.055206, 441.0], [212.967697, 95.0], [216.747101, 999.0], [216.7603, 563.0], [221.066605, 149.0], [271.3237, 129.0], [277.656097, 82.0], [292.5979, 97.0], [301.688904, 126.0], [315.432007, 81.0], [323.424408, 95.0], [330.72229, 78.0], [351.577393, 105.0], [383.120514, 167.0], [505.349304, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 230.164 Da; putative annotation: N/A; putative formula: C12H18N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH6-0803-NEG:scan:5101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342230", "EXTRACTSCAN": "20691", "SCANS": "20691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0495040000-9ea5d5c70357002e495d"}, "peaks": [[143.044098, 420.0], [177.027298, 234.0], [179.047699, 118.0], [210.0858, 318.0], [254.075607, 140.0], [272.086487, 398.0], [288.071411, 671.0], [306.080109, 999.0], [536.267273, 407.0], [536.303284, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyclopropyl-1H-indole (delta mass: 17.0081 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA56_A_Mesorhizobium_sp_URHA0056______Run52:scan:2426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342231", "EXTRACTSCAN": "20692", "SCANS": "20692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3900000000-9bb6d502930139af1fa5"}, "peaks": [[75.011497, 443.0], [127.075897, 22.0], [128.070496, 20.0], [155.071106, 70.0], [156.074493, 999.0], [173.093796, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 126.9125 Da; putative annotation: N/A; putative formula: H2NO-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.958000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_K:scan:97", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342232", "EXTRACTSCAN": "20693", "SCANS": "20693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-7900000000-13a1305dc8c98691b76d"}, "peaks": [[59.013199, 462.0], [71.013298, 443.0], [73.028999, 37.0], [85.029198, 62.0], [89.024101, 999.0], [90.027496, 41.0], [92.927696, 33.0], [94.924896, 170.0], [96.9599, 342.0], [97.004303, 56.0], [97.029297, 31.0], [101.0243, 524.0], [102.027802, 35.0], [102.956802, 92.0], [108.901802, 49.0], [111.008598, 36.0], [112.923599, 35.0], [113.024498, 197.0], [114.030403, 40.0], [118.930801, 38.0], [118.9422, 28.0], [119.035004, 191.0], [120.954803, 27.0], [124.0075, 50.0], [128.892303, 192.0], [130.983902, 25.0], [131.035004, 256.0], [132.981201, 32.0], [138.921204, 53.0], [140.918106, 104.0], [142.915497, 32.0], [143.035095, 48.0], [144.869904, 42.0], [148.949707, 47.0], [149.045502, 544.0], [150.049194, 48.0], [154.983505, 45.0], [157.036804, 170.0], [158.978897, 41.0], [160.9767, 39.0], [161.947601, 108.0], [170.961594, 30.0], [179.056, 44.0], [184.994904, 40.0], [192.874695, 100.0], [193.036697, 30.0], [203.004898, 102.0], [204.007004, 50.0], [239.077393, 111.0], [275.055298, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 606.2501 Da; putative annotation: N/A; putative formula: C26H47N4O4PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342233", "EXTRACTSCAN": "20694", "SCANS": "20694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3805910000-70d2da3911dc8d438da0"}, "peaks": [[71.012703, 51.0], [75.235199, 40.0], [76.192802, 41.0], [87.007698, 128.0], [87.765602, 37.0], [89.0233, 86.0], [91.650299, 45.0], [92.815697, 40.0], [101.023102, 91.0], [113.0233, 109.0], [115.075203, 345.0], [119.033997, 48.0], [122.311996, 48.0], [129.091003, 118.0], [143.033997, 53.0], [161.0448, 61.0], [166.391495, 37.0], [179.055496, 104.0], [183.063095, 129.0], [195.014206, 53.0], [243.034897, 96.0], [303.494293, 71.0], [303.514801, 96.0], [323.09729, 155.0], [341.108185, 510.0], [406.634613, 47.0], [409.096313, 210.0], [439.181, 999.0], [461.160797, 55.0], [507.169495, 240.0], [529.720886, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lys-Gln (delta mass: 58.0348 Da; putative annotation: N/A; putative formula: C3H7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:9840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342234", "EXTRACTSCAN": "20695", "SCANS": "20695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0079000000-011d8de127469002ef96"}, "peaks": [[148.749603, 12.0], [173.542007, 60.0], [177.091003, 41.0], [229.158798, 54.0], [244.145905, 32.0], [269.189911, 55.0], [273.14859, 846.0], [273.174988, 13.0], [274.152008, 67.0], [287.200806, 46.0], [313.179993, 999.0], [314.183289, 112.0], [315.158997, 210.0], [316.162292, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 180.0936 Da; putative annotation: N/A; putative formula: C14H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_C6:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342235", "EXTRACTSCAN": "20696", "SCANS": "20696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9426010000-6631f9b5fb0709b4c704"}, "peaks": [[52.158901, 215.0], [55.949299, 213.0], [56.295799, 200.0], [59.0131, 999.0], [71.013298, 893.0], [83.446899, 225.0], [89.0243, 742.0], [101.0243, 493.0], [102.7883, 389.0], [104.763802, 246.0], [111.323997, 270.0], [143.773697, 272.0], [241.823105, 266.0], [279.557709, 316.0], [298.703491, 250.0], [298.777496, 290.0], [341.101715, 449.0], [359.150696, 387.0], [371.113312, 639.0], [389.162292, 917.0], [473.916504, 292.0], [521.207092, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 524.183 Da; putative annotation: N/A; putative formula: C24H32N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_20:scan:2465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342236", "EXTRACTSCAN": "20697", "SCANS": "20697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0901100000-c8807c759a509101459e"}, "peaks": [[56.266102, 30.0], [67.017403, 31.0], [67.528801, 29.0], [108.020302, 334.0], [109.028397, 145.0], [123.007401, 138.0], [123.0438, 547.0], [136.015396, 332.0], [137.022995, 34.0], [138.260803, 32.0], [148.955307, 95.0], [151.038895, 999.0], [165.698502, 31.0], [216.943695, 148.0], [284.931305, 134.0], [341.116211, 34.0], [343.095795, 44.0], [348.25351, 31.0], [352.920105, 61.0], [375.124115, 46.0], [386.116913, 49.0], [387.089813, 71.0], [402.109894, 145.0], [417.132904, 238.0], [500.447601, 36.0], [693.235779, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 320.2348 Da; putative annotation: N/A; putative formula: C20H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342237", "EXTRACTSCAN": "20698", "SCANS": "20698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9203140000-662a09c991f57f809e59"}, "peaks": [[58.4842, 106.0], [59.012299, 295.0], [71.012398, 329.0], [72.991699, 263.0], [75.007301, 285.0], [79.429604, 111.0], [85.028, 424.0], [89.023003, 222.0], [94.731003, 138.0], [113.022903, 429.0], [197.506302, 134.0], [301.478088, 154.0], [331.81131, 193.0], [337.239014, 529.0], [425.020813, 181.0], [491.493896, 147.0], [513.267395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 114.0588 Da; putative annotation: N/A; putative formula: C8H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-SA3-CC:scan:5508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342238", "EXTRACTSCAN": "20699", "SCANS": "20699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c04-5294000000-3972e9d10c770e588d41"}, "peaks": [[54.172699, 11.0], [57.033001, 32.0], [59.012299, 33.0], [69.6063, 10.0], [71.012199, 47.0], [73.541801, 11.0], [85.023102, 23.0], [85.028, 357.0], [85.064499, 11.0], [86.031303, 85.0], [87.032303, 42.0], [89.022903, 33.0], [92.110802, 18.0], [96.958603, 630.0], [96.964996, 25.0], [101.022903, 33.0], [109.169098, 11.0], [113.0233, 15.0], [119.0336, 17.0], [129.018204, 38.0], [131.022293, 14.0], [131.070007, 155.0], [133.013199, 21.0], [135.017395, 12.0], [147.028503, 19.0], [168.979996, 17.0], [191.018707, 109.0], [192.022095, 69.0], [193.0233, 134.0], [209.029694, 221.0], [210.033401, 144.0], [211.034103, 399.0], [241.001907, 173.0], [259.013, 803.0], [259.972809, 14.0], [280.849304, 12.0], [293.124695, 340.0], [327.054993, 14.0], [373.081299, 999.0], [373.1315, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 68.026 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342239", "EXTRACTSCAN": "20700", "SCANS": "20700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9731000000-e2224057f53970f7b448"}, "peaks": [[55.017601, 462.0], [59.012402, 999.0], [65.119797, 303.0], [69.033096, 579.0], [71.012299, 625.0], [76.410896, 289.0], [85.028099, 356.0], [87.007103, 330.0], [96.020103, 263.0], [101.023003, 672.0], [101.411903, 265.0], [105.000999, 282.0], [113.023003, 329.0], [125.022697, 948.0], [143.033997, 646.0], [192.785095, 310.0], [200.938004, 288.0], [228.974304, 281.0], [247.478104, 288.0], [253.9496, 274.0], [263.905212, 290.0], [279.303802, 262.0], [305.085999, 695.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 357.1788 Da; putative annotation: N/A; putative formula: C17H27NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C10:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342240", "EXTRACTSCAN": "20701", "SCANS": "20701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8900200000-db94decebefebbfb3dd5"}, "peaks": [[56.282101, 267.0], [58.382401, 226.0], [61.305801, 218.0], [68.713097, 227.0], [71.0131, 999.0], [73.028801, 292.0], [79.0252, 224.0], [89.024399, 684.0], [89.4543, 217.0], [89.922401, 233.0], [99.008904, 323.0], [101.0243, 860.0], [111.842903, 265.0], [113.024498, 608.0], [118.813797, 255.0], [131.034897, 382.0], [138.138306, 246.0], [141.724899, 260.0], [148.434204, 277.0], [161.0457, 787.0], [331.178101, 299.0], [463.220093, 952.0], [504.252686, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 228.1156 Da; putative annotation: N/A; putative formula: C8H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:HLB_RH2O_NEG_1:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342241", "EXTRACTSCAN": "20702", "SCANS": "20702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9350100000-21e165924f8ea32c447e"}, "peaks": [[56.343399, 337.0], [59.012901, 999.0], [71.012901, 511.0], [71.164902, 388.0], [72.992104, 545.0], [84.529701, 378.0], [85.028198, 451.0], [87.007599, 487.0], [102.5224, 384.0], [128.620102, 373.0], [152.296204, 331.0], [189.090393, 488.0], [224.427094, 397.0], [245.121902, 455.0], [247.097397, 447.0], [259.855103, 383.0], [267.065796, 396.0], [280.181702, 356.0], [386.863312, 379.0], [421.149506, 864.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 294.2185 Da; putative annotation: N/A; putative formula: C18H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:12776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342242", "EXTRACTSCAN": "20703", "SCANS": "20703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-8971002000-53059cf6f88a8c5a3d46"}, "peaks": [[51.139, 154.0], [52.039101, 161.0], [53.3592, 157.0], [53.360401, 169.0], [57.280998, 168.0], [59.013199, 171.0], [62.606701, 192.0], [63.4104, 211.0], [64.496002, 164.0], [64.983002, 163.0], [65.216202, 160.0], [66.891197, 200.0], [72.389603, 172.0], [77.177597, 229.0], [83.049698, 714.0], [89.576202, 199.0], [91.3032, 233.0], [93.487701, 224.0], [99.008904, 239.0], [102.494904, 179.0], [105.355003, 213.0], [106.207703, 187.0], [109.029503, 242.0], [112.985603, 690.0], [113.024101, 245.0], [121.029404, 564.0], [135.045105, 643.0], [135.954803, 212.0], [147.045105, 304.0], [161.060699, 446.0], [189.055298, 414.0], [203.999405, 224.0], [205.086807, 999.0], [206.810394, 200.0], [207.1035, 275.0], [211.133606, 219.0], [225.1129, 508.0], [227.130493, 206.0], [253.092499, 211.0], [275.185394, 217.0], [293.212189, 463.0], [340.734406, 212.0], [373.882599, 282.0], [399.253906, 222.0], [533.607605, 240.0], [533.65332, 217.0], [605.348511, 484.0], [606.34967, 319.0], [639.494385, 243.0], [674.28479, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 210.1256 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060069:scan:1744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342243", "EXTRACTSCAN": "20704", "SCANS": "20704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0921000000-06a78ce0fce7032c8d21"}, "peaks": [[104.187897, 14.0], [107.117599, 17.0], [108.218002, 15.0], [113.0242, 121.0], [113.3452, 14.0], [118.584, 15.0], [131.034897, 67.0], [131.378998, 14.0], [131.407196, 15.0], [131.447906, 17.0], [131.452896, 14.0], [131.457794, 21.0], [131.465195, 30.0], [131.4729, 41.0], [131.479996, 28.0], [131.485596, 41.0], [131.492294, 60.0], [131.496094, 28.0], [131.500305, 40.0], [131.511398, 28.0], [131.517899, 22.0], [131.533798, 26.0], [142.957397, 14.0], [145.528, 14.0], [157.014008, 26.0], [163.0242, 28.0], [165.128296, 111.0], [167.107407, 22.0], [173.699707, 15.0], [175.024399, 255.0], [192.756805, 14.0], [193.034897, 999.0], [219.139297, 14.0], [225.113007, 43.0], [226.116302, 63.0], [227.128296, 311.0], [242.6474, 13.0], [246.014099, 17.0], [285.134094, 43.0], [305.554413, 14.0], [315.190186, 15.0], [323.149506, 22.0], [343.139587, 19.0], [354.064514, 92.0], [355.067291, 19.0], [357.122009, 20.0], [361.142212, 21.0], [370.484497, 17.0], [384.304199, 16.0], [385.149414, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 680.908 Da; putative annotation: N/A; putative formula: C13H20NO21P5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.964000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:5420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342244", "EXTRACTSCAN": "20705", "SCANS": "20705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-5981020000-c19a028db6d85103e69f"}, "peaks": [[64.682602, 128.0], [71.012497, 352.0], [73.028198, 223.0], [78.957703, 625.0], [83.012497, 163.0], [89.023003, 412.0], [100.039101, 305.0], [101.023201, 927.0], [101.688797, 146.0], [113.022903, 395.0], [119.033897, 183.0], [124.770103, 147.0], [142.049606, 201.0], [143.033401, 193.0], [161.044205, 317.0], [170.216995, 170.0], [202.070908, 192.0], [205.071106, 259.0], [214.528, 999.0], [243.853302, 152.0], [248.390594, 203.0], [257.198303, 154.0], [260.872406, 501.0], [262.09259, 295.0], [302.637299, 171.0], [302.65509, 234.0], [330.187988, 172.0], [407.981995, 171.0], [489.810608, 158.0], [574.45282, 325.0], [575.453674, 175.0], [582.876526, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Oxocyclobutanecarboxylic acid (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "157.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:5459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342245", "EXTRACTSCAN": "20706", "SCANS": "20706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9300000000-44189ba8340354b32d92"}, "peaks": [[59.013199, 17.0], [69.033997, 999.0], [70.0373, 50.0], [71.013298, 161.0], [85.029099, 37.0], [102.988602, 13.0], [113.024498, 201.0], [114.027802, 15.0], [114.056, 62.0], [115.003799, 16.0], [130.983597, 21.0], [157.014206, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 208.0586 Da; putative annotation: N/A; putative formula: C10H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342246", "EXTRACTSCAN": "20707", "SCANS": "20707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9538000000-d158ea972f1d163947db"}, "peaks": [[51.5089, 14.0], [64.3993, 20.0], [71.014297, 18.0], [78.954498, 31.0], [78.959099, 807.0], [91.459702, 39.0], [96.960297, 26.0], [96.969704, 502.0], [109.029503, 229.0], [116.557503, 25.0], [153.092697, 56.0], [155.812897, 25.0], [158.978699, 24.0], [159.033295, 24.0], [159.045395, 101.0], [160.716705, 20.0], [173.060699, 53.0], [185.061295, 32.0], [189.056107, 78.0], [191.072403, 42.0], [197.081802, 131.0], [203.072006, 36.0], [211.040207, 27.0], [212.048492, 40.0], [213.057404, 31.0], [240.043198, 72.0], [241.052002, 152.0], [255.066498, 75.0], [267.066711, 51.0], [299.092712, 88.0], [313.108704, 83.0], [329.102905, 42.0], [344.127014, 161.0], [352.207306, 24.0], [359.150391, 999.0], [419.479614, 28.0], [506.826996, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B1:scan:55", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342247", "EXTRACTSCAN": "20708", "SCANS": "20708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0309-9720000000-d7bb9f40814e98d148d5"}, "peaks": [[51.546299, 127.0], [51.563301, 133.0], [52.860401, 118.0], [53.912701, 129.0], [54.192101, 122.0], [59.013199, 313.0], [65.408897, 137.0], [70.199402, 138.0], [71.013298, 691.0], [71.363998, 136.0], [72.992699, 538.0], [73.028999, 172.0], [75.0084, 517.0], [85.029099, 429.0], [87.008499, 567.0], [103.068001, 164.0], [111.008698, 999.0], [113.0243, 227.0], [115.003799, 985.0], [129.019302, 168.0], [133.014099, 303.0], [155.0354, 200.0], [160.933197, 302.0], [177.018906, 291.0], [200.944199, 313.0], [221.132507, 167.0], [265.056488, 677.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 178.0483 Da; putative annotation: N/A; putative formula: C7H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:3628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342248", "EXTRACTSCAN": "20709", "SCANS": "20709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-3923200000-6907ae02db1f8ea756a4"}, "peaks": [[72.989998, 333.0], [75.007698, 285.0], [85.024597, 666.0], [87.009697, 285.0], [88.751404, 285.0], [89.023003, 999.0], [91.004303, 285.0], [96.956001, 285.0], [99.0065, 285.0], [100.725502, 285.0], [100.999298, 333.0], [105.022903, 285.0], [113.021896, 999.0], [113.969597, 285.0], [117.012802, 285.0], [119.029602, 666.0], [130.966095, 285.0], [143.030396, 333.0], [147.027893, 285.0], [149.045593, 666.0], [159.031906, 666.0], [161.044403, 666.0], [163.982605, 285.0], [168.985397, 333.0], [173.052597, 285.0], [177.039001, 285.0], [178.936401, 333.0], [179.054901, 999.0], [210.989105, 333.0], [237.078705, 285.0], [238.986694, 666.0], [268.986115, 285.0], [278.976898, 285.0], [292.995605, 285.0], [294.069489, 285.0], [297.019501, 285.0], [309.179108, 285.0], [339.178711, 333.0], [341.008514, 666.0], [341.125305, 285.0], [349.051208, 285.0], [350.978485, 285.0], [372.154205, 285.0], [380.968201, 285.0], [392.985687, 285.0], [428.986603, 333.0], [457.968689, 285.0], [459.042999, 333.0], [459.329102, 999.0], [519.264587, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 304.188 Da; putative annotation: N/A; putative formula: C15H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run275:scan:2420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342249", "EXTRACTSCAN": "20710", "SCANS": "20710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9301700000-b233243a76e2cdf90e5f"}, "peaks": [[55.0182, 18.0], [57.033901, 33.0], [58.005501, 23.0], [59.010399, 19.0], [59.013199, 291.0], [71.013298, 297.0], [72.992599, 48.0], [73.029099, 66.0], [83.013397, 64.0], [85.029198, 152.0], [87.008499, 15.0], [89.0242, 130.0], [95.013802, 11.0], [97.029503, 14.0], [99.008698, 41.0], [101.024498, 215.0], [109.139397, 10.0], [111.008904, 30.0], [113.024498, 72.0], [115.040497, 15.0], [115.921097, 11.0], [116.928596, 63.0], [131.035004, 62.0], [135.374207, 11.0], [149.045593, 26.0], [161.045502, 11.0], [233.066406, 13.0], [300.06839, 11.0], [321.191895, 236.0], [429.581909, 11.0], [453.234192, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 69.9688 Da; putative annotation: N/A; putative formula: C2H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342250", "EXTRACTSCAN": "20711", "SCANS": "20711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-e7f12c6bb6dab7d47acc"}, "peaks": [[65.7164, 57.0], [73.597504, 65.0], [82.899803, 58.0], [82.950996, 66.0], [89.024002, 181.0], [94.029701, 71.0], [97.615303, 67.0], [107.262398, 56.0], [111.008598, 73.0], [126.150703, 62.0], [133.014099, 211.0], [149.048004, 97.0], [154.264297, 62.0], [164.071594, 999.0], [165.074799, 191.0], [165.826996, 69.0], [179.162796, 65.0], [208.061203, 218.0], [212.423492, 66.0], [237.641602, 78.0], [249.839493, 71.0], [252.479797, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 107.4177 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S077:scan:10796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342251", "EXTRACTSCAN": "20712", "SCANS": "20712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0690000000-95b67451c2540fef2608"}, "peaks": [[106.0289, 42.0], [106.036102, 50.0], [121.0569, 36.0], [127.054901, 92.0], [133.019501, 19.0], [149.033905, 247.0], [164.061798, 999.0], [165.069794, 63.0], [209.0457, 105.0], [216.006607, 72.0], [283.088287, 110.0], [283.159607, 110.0], [283.995911, 27.0], [284.100586, 27.0], [284.12439, 299.0], [284.283997, 82.0], [285.145813, 165.0], [285.171906, 368.0], [287.14801, 55.0], [287.170105, 110.0], [289.004211, 425.0], [289.023712, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 148.0376 Da; putative annotation: N/A; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342252", "EXTRACTSCAN": "20713", "SCANS": "20713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i2i-2911000000-27572bfd91f014171100"}, "peaks": [[76.6623, 10.0], [78.958504, 24.0], [83.013199, 50.0], [85.029198, 254.0], [87.008301, 67.0], [89.024101, 750.0], [91.924004, 11.0], [94.990196, 12.0], [95.013702, 22.0], [97.028999, 23.0], [99.0084, 48.0], [101.024399, 922.0], [113.024498, 622.0], [119.026703, 17.0], [119.035103, 343.0], [125.023903, 12.0], [130.405396, 11.0], [131.035095, 453.0], [143.035095, 113.0], [146.938705, 25.0], [149.045593, 110.0], [159.0298, 45.0], [161.045807, 423.0], [168.043198, 999.0], [179.056396, 420.0], [181.898499, 14.0], [183.913605, 12.0], [190.928802, 14.0], [191.056595, 203.0], [203.076004, 11.0], [207.089401, 10.0], [221.066895, 416.0], [241.095993, 13.0], [263.077209, 60.0], [266.149902, 11.0], [298.940186, 21.0], [326.997894, 10.0], [327.093201, 32.0], [327.132904, 559.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 25.9808 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:2658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342253", "EXTRACTSCAN": "20714", "SCANS": "20714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0639000000-b01fc7e0949e0b3d3275"}, "peaks": [[57.034901, 23.0], [66.892097, 16.0], [74.142799, 16.0], [124.017403, 29.0], [125.098297, 23.0], [136.895203, 29.0], [149.811707, 17.0], [150.657196, 16.0], [151.076797, 33.0], [152.012207, 47.0], [152.081207, 35.0], [153.014694, 19.0], [153.082901, 23.0], [177.020905, 82.0], [178.024307, 62.0], [179.025497, 59.0], [193.087799, 274.0], [194.091095, 296.0], [194.1129, 24.0], [195.093506, 275.0], [203.108795, 86.0], [208.071396, 28.0], [209.072693, 24.0], [218.095901, 16.0], [219.067993, 51.0], [220.073502, 111.0], [221.077393, 136.0], [222.080902, 93.0], [231.065903, 18.0], [232.068604, 21.0], [234.090103, 16.0], [249.070297, 41.0], [250.076202, 23.0], [283.130005, 22.0], [300.133209, 20.0], [301.137299, 60.0], [325.182312, 110.0], [328.125397, 34.0], [341.138306, 27.0], [342.147095, 23.0], [343.145905, 182.0], [343.194, 198.0], [344.119385, 24.0], [357.13559, 51.0], [358.138794, 61.0], [359.083588, 19.0], [359.14151, 999.0], [359.198486, 20.0], [369.123688, 27.0], [369.174286, 34.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 132.0422 Da; putative annotation: N/A; putative formula: C5H8O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096903_n:scan:415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342254", "EXTRACTSCAN": "20715", "SCANS": "20715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0292-1930000000-323d47edbc30db90aa59"}, "peaks": [[70.764198, 94.0], [71.2071, 89.0], [79.805099, 89.0], [85.027702, 140.0], [96.958504, 164.0], [111.434898, 122.0], [125.022598, 124.0], [131.189697, 99.0], [138.030807, 170.0], [142.279099, 104.0], [153.054703, 444.0], [167.033401, 123.0], [167.070206, 625.0], [182.020706, 211.0], [197.0448, 999.0], [198.935898, 124.0], [209.045197, 270.0], [213.940308, 104.0], [260.873199, 575.0], [261.135895, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022612 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 450.1738 Da; putative annotation: N/A; putative formula: C24H28N4OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:2116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342255", "EXTRACTSCAN": "20716", "SCANS": "20716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9400030000-358794d57c7173d5f4a9"}, "peaks": [[51.426498, 101.0], [52.799599, 91.0], [55.017399, 124.0], [59.012501, 761.0], [63.6824, 89.0], [69.323196, 559.0], [71.012497, 999.0], [73.028, 185.0], [74.970299, 90.0], [78.526497, 92.0], [82.862297, 93.0], [85.028, 278.0], [89.022903, 394.0], [96.778099, 226.0], [98.739098, 103.0], [101.022797, 426.0], [113.022797, 274.0], [117.984497, 97.0], [119.032799, 157.0], [121.064201, 106.0], [121.202904, 92.0], [125.023201, 108.0], [127.789001, 92.0], [147.3255, 113.0], [161.043793, 151.0], [179.055206, 341.0], [221.065094, 255.0], [232.838501, 101.0], [293.280792, 105.0], [307.837006, 115.0], [521.187683, 519.0], [533.188171, 602.0], [551.198303, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbic acid (delta mass: 25.9892 Da; putative annotation: N/A; putative formula: H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_88:scan:2054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342256", "EXTRACTSCAN": "20717", "SCANS": "20717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0039000000-b9fcdcf9880b02469806"}, "peaks": [[201.273895, 18.0], [215.183899, 22.0], [217.172394, 22.0], [219.183807, 18.0], [233.142303, 69.0], [234.965393, 12.0], [245.275299, 18.0], [249.190506, 14.0], [251.200104, 11.0], [259.252197, 83.0], [261.080902, 15.0], [263.042206, 24.0], [264.896393, 12.0], [275.090607, 12.0], [277.110992, 215.0], [285.178009, 18.0], [289.194397, 49.0], [291.345795, 12.0], [292.982208, 43.0], [303.147308, 179.0], [304.943787, 25.0], [319.174988, 49.0], [320.0242, 15.0], [321.151489, 999.0], [328.965302, 14.0], [333.164703, 71.0], [337.166412, 15.0], [337.737793, 15.0], [347.229706, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 228.1519 Da; putative annotation: N/A; putative formula: C9H20N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_49:scan:2844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342257", "EXTRACTSCAN": "20718", "SCANS": "20718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9820000000-c6d444c5f35e5b236ead"}, "peaks": [[55.0186, 131.0], [57.0341, 550.0], [59.0135, 999.0], [71.013802, 211.0], [72.992897, 415.0], [73.029198, 445.0], [80.964996, 146.0], [80.977699, 130.0], [83.050301, 190.0], [85.029404, 236.0], [87.008499, 416.0], [87.044998, 159.0], [96.960197, 213.0], [97.029404, 181.0], [99.044899, 300.0], [109.029404, 159.0], [109.065697, 229.0], [111.044998, 237.0], [112.127998, 131.0], [112.985001, 301.0], [113.0243, 267.0], [115.040001, 188.0], [116.928497, 144.0], [120.522499, 158.0], [125.060898, 148.0], [125.096199, 150.0], [126.904602, 496.0], [137.060593, 159.0], [146.453094, 254.0], [146.463196, 327.0], [146.484695, 243.0], [151.076401, 181.0], [161.097397, 205.0], [163.076401, 163.0], [177.092499, 196.0], [187.113998, 205.0], [215.144394, 177.0], [229.121902, 175.0], [231.1362, 172.0], [245.156494, 200.0], [245.191193, 161.0], [271.171387, 233.0], [271.203796, 146.0], [377.2005, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 141.7512 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.855000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098469_n:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342258", "EXTRACTSCAN": "20719", "SCANS": "20719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9661000000-df8efbbb5e80fe0ee404"}, "peaks": [[59.012402, 216.0], [61.986698, 119.0], [64.6623, 119.0], [71.012199, 334.0], [72.991501, 370.0], [75.007301, 228.0], [79.122299, 133.0], [85.028099, 237.0], [85.548103, 133.0], [87.007301, 176.0], [89.022903, 250.0], [96.958702, 737.0], [97.027901, 233.0], [99.007401, 187.0], [99.339401, 124.0], [101.022903, 266.0], [113.022797, 342.0], [116.327904, 134.0], [129.018204, 233.0], [136.423706, 129.0], [139.685104, 138.0], [159.029099, 140.0], [161.045303, 130.0], [176.900696, 135.0], [186.928604, 999.0], [244.8172, 145.0], [247.195099, 141.0], [260.873413, 871.0], [262.869904, 287.0], [266.899811, 195.0], [278.913788, 366.0], [294.893311, 396.0], [305.075714, 135.0], [310.910492, 145.0], [357.103699, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 172.0377 Da; putative annotation: 3-Dehydroquinic acid; putative formula: C7H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342259", "EXTRACTSCAN": "20720", "SCANS": "20720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2910000000-260890ad85c34f4b4e45"}, "peaks": [[52.9547, 22.0], [53.9412, 20.0], [56.8731, 22.0], [59.012901, 129.0], [61.987301, 43.0], [66.611397, 23.0], [71.012703, 92.0], [80.068398, 27.0], [84.044098, 41.0], [85.028503, 58.0], [89.0233, 58.0], [101.023598, 55.0], [109.039497, 62.0], [113.023399, 36.0], [116.070396, 92.0], [125.024002, 23.0], [127.039597, 38.0], [127.0504, 999.0], [127.0597, 18.0], [127.061401, 31.0], [128.034805, 26.0], [130.086197, 71.0], [130.658493, 20.0], [131.089706, 32.0], [163.060501, 376.0], [164.070999, 21.0], [179.045197, 35.0], [207.076996, 92.0], [217.098206, 46.0], [221.7659, 30.0], [239.077103, 21.0], [247.0849, 19.0], [265.047089, 28.0], [273.124207, 35.0], [289.092102, 53.0], [291.135895, 41.0], [317.085785, 45.0], [335.087494, 71.0], [335.129486, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 439.1689 Da; putative annotation: N/A; putative formula: C17H29NO12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine91_Top10_NEG:scan:4199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342260", "EXTRACTSCAN": "20721", "SCANS": "20721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9800000000-6c557df35fab58332803"}, "peaks": [[58.005299, 183.0], [58.005699, 180.0], [59.012501, 171.0], [59.013, 303.0], [59.013401, 407.0], [59.013802, 325.0], [59.014301, 186.0], [71.012398, 346.0], [71.013, 603.0], [71.013496, 804.0], [71.014099, 647.0], [71.014702, 377.0], [72.992302, 206.0], [72.992897, 294.0], [72.993401, 256.0], [72.994003, 152.0], [89.022499, 307.0], [89.0233, 636.0], [89.024101, 988.0], [89.024902, 999.0], [89.025703, 647.0], [89.026497, 313.0], [100.039299, 233.0], [100.040298, 334.0], [100.041199, 279.0], [100.042198, 161.0], [101.021797, 144.0], [101.022797, 344.0], [101.023697, 560.0], [101.024696, 615.0], [101.025703, 420.0], [101.026604, 220.0], [103.039299, 142.0], [103.040298, 162.0], [119.032303, 152.0], [119.033501, 274.0], [119.034798, 370.0], [119.036003, 294.0], [119.037201, 169.0], [145.049194, 239.0], [145.050797, 304.0], [145.052505, 225.0], [163.057297, 341.0], [163.059204, 601.0], [163.061203, 800.0], [163.063202, 640.0], [163.065201, 377.0], [247.078293, 176.0], [247.082001, 237.0], [247.085693, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 73.0165 Da; putative annotation: N/A; putative formula: C2H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_502:scan:7658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342261", "EXTRACTSCAN": "20722", "SCANS": "20722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-2900000000-1b390339af628c8759f2"}, "peaks": [[51.4902, 152.0], [54.147598, 178.0], [66.575897, 204.0], [94.897003, 182.0], [114.962303, 178.0], [115.055099, 233.0], [141.071106, 999.0], [169.065903, 845.0], [197.061203, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 332.1979 Da; putative annotation: N/A; putative formula: C14H29N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:11242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342262", "EXTRACTSCAN": "20723", "SCANS": "20723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9511000000-0b093088d23a9aa5d202"}, "peaks": [[50.5271, 248.0], [55.126598, 283.0], [58.012299, 247.0], [59.013302, 862.0], [61.920601, 343.0], [62.417702, 275.0], [71.013397, 838.0], [74.781998, 330.0], [78.692299, 292.0], [83.240799, 295.0], [84.614601, 313.0], [85.029198, 447.0], [87.008598, 385.0], [89.0243, 999.0], [91.9133, 392.0], [92.232903, 294.0], [97.1912, 309.0], [98.975098, 265.0], [100.444, 336.0], [100.697701, 325.0], [101.024498, 858.0], [108.003601, 294.0], [109.838799, 305.0], [113.024399, 425.0], [132.462799, 321.0], [146.229294, 322.0], [162.820297, 276.0], [169.014404, 414.0], [191.500397, 285.0], [193.069, 264.0], [198.668594, 315.0], [203.786301, 297.0], [240.250305, 333.0], [265.71991, 427.0], [284.002106, 331.0], [313.655792, 359.0], [335.222687, 450.0], [387.13031, 334.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 278.1157 Da; putative annotation: N/A; putative formula: C15H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342263", "EXTRACTSCAN": "20724", "SCANS": "20724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-8920000000-bb7e380464831bc23837"}, "peaks": [[55.017899, 179.0], [59.012798, 473.0], [71.012802, 312.0], [72.991997, 681.0], [73.028503, 999.0], [75.007698, 481.0], [81.0336, 223.0], [83.012802, 270.0], [85.028397, 378.0], [87.007698, 568.0], [87.0439, 221.0], [95.012703, 190.0], [97.028297, 437.0], [99.007698, 370.0], [99.044098, 309.0], [101.023201, 320.0], [109.028503, 269.0], [111.007599, 283.0], [111.044098, 266.0], [113.023499, 337.0], [115.0392, 290.0], [121.064697, 181.0], [123.044197, 425.0], [125.023903, 287.0], [125.059898, 235.0], [127.038696, 197.0], [137.059799, 490.0], [139.039001, 311.0], [139.075607, 200.0], [141.054993, 275.0], [149.059998, 200.0], [151.0392, 189.0], [151.076004, 194.0], [153.054504, 190.0], [155.0345, 196.0], [161.060699, 304.0], [165.054901, 307.0], [165.091293, 213.0], [173.059998, 188.0], [189.054703, 211.0], [191.070496, 206.0], [218.718796, 567.0], [218.745804, 549.0], [245.081604, 188.0], [247.095001, 192.0], [259.095795, 193.0], [277.109497, 221.0], [303.157196, 219.0], [471.147888, 390.0], [471.191315, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 242.1394 Da; putative annotation: N/A; putative formula: C11H14N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL2:scan:743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342264", "EXTRACTSCAN": "20725", "SCANS": "20725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0920000000-10a6847b0ce487b3db39"}, "peaks": [[98.024498, 48.0], [107.037102, 17.0], [112.049004, 51.0], [122.0597, 257.0], [129.110001, 55.0], [138.056198, 198.0], [139.058395, 57.0], [150.055603, 999.0], [151.058594, 108.0], [153.065704, 139.0], [165.103302, 103.0], [166.051193, 587.0], [167.084106, 104.0], [168.067505, 867.0], [182.093597, 86.0], [207.107498, 46.0], [208.112106, 139.0], [226.119598, 642.0], [366.210907, 107.0], [410.21759, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 360.1421 Da; putative annotation: N/A; putative formula: C16H24O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342265", "EXTRACTSCAN": "20726", "SCANS": "20726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9502100000-813b68f8f4bf8b9037c9"}, "peaks": [[55.017502, 20.0], [58.004398, 16.0], [59.012501, 999.0], [59.015701, 18.0], [69.033203, 23.0], [69.595802, 65.0], [71.008499, 14.0], [71.012497, 319.0], [72.9916, 25.0], [73.028099, 193.0], [75.007301, 13.0], [83.012398, 73.0], [85.028198, 67.0], [87.007103, 18.0], [89.023003, 41.0], [96.7798, 22.0], [99.007401, 24.0], [101.023102, 134.0], [109.064301, 52.0], [113.022903, 67.0], [119.033501, 26.0], [121.064499, 97.0], [133.064102, 52.0], [135.043503, 15.0], [135.0802, 21.0], [147.079803, 15.0], [151.074997, 119.0], [153.000397, 58.0], [154.008408, 54.0], [161.0439, 33.0], [165.054001, 25.0], [165.090897, 24.0], [169.085693, 19.0], [183.064407, 17.0], [183.100693, 14.0], [184.018799, 209.0], [197.080307, 35.0], [199.042297, 178.0], [223.096603, 14.0], [249.061493, 15.0], [313.129303, 308.0], [355.137909, 32.0], [357.297913, 14.0], [384.418304, 13.0], [387.129486, 22.0], [399.128906, 142.0], [417.138794, 16.0], [419.156494, 149.0], [431.156006, 84.0], [449.157715, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 35.172 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta16_12HRS_E_LIPID_083_NEG_24Mar16_Legolas_Mclass:scan:2164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342266", "EXTRACTSCAN": "20727", "SCANS": "20727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0900000000-c8291e7ab9c20e272904"}, "peaks": [[155.275299, 295.0], [165.182205, 270.0], [174.025696, 660.0], [183.199905, 999.0], [184.157196, 117.0], [209.283295, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 424.0403 Da; putative annotation: N/A; putative formula: C25H12O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342267", "EXTRACTSCAN": "20728", "SCANS": "20728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08n9-9602200000-c762d174952ae0bcfbe4"}, "peaks": [[59.014, 384.0], [61.3414, 148.0], [71.013901, 986.0], [73.040604, 164.0], [74.593102, 133.0], [78.885399, 138.0], [78.959396, 498.0], [80.974998, 608.0], [85.029701, 495.0], [95.014, 197.0], [101.024597, 251.0], [113.024696, 999.0], [118.296799, 138.0], [143.035294, 208.0], [153.017502, 395.0], [155.032501, 167.0], [161.045303, 563.0], [220.361298, 162.0], [383.06781, 849.0], [405.045013, 848.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 520.2152 Da; putative annotation: N/A; putative formula: C36H28N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342268", "EXTRACTSCAN": "20729", "SCANS": "20729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-4910000000-b080708e16613079c040"}, "peaks": [[59.012501, 424.0], [69.033096, 15.0], [71.012497, 240.0], [73.028, 42.0], [82.373901, 14.0], [83.012199, 23.0], [85.028099, 98.0], [87.007401, 25.0], [89.023003, 342.0], [91.8013, 15.0], [95.012703, 21.0], [99.007599, 27.0], [101.023003, 267.0], [111.006699, 17.0], [113.0159, 21.0], [113.023201, 271.0], [114.054802, 30.0], [116.070602, 96.0], [119.033798, 135.0], [119.048798, 51.0], [121.564201, 18.0], [121.694702, 14.0], [125.023399, 36.0], [128.034195, 20.0], [129.102097, 23.0], [131.033096, 20.0], [147.297195, 16.0], [161.023605, 25.0], [161.044495, 60.0], [163.039093, 109.0], [163.111801, 43.0], [179.055298, 74.0], [191.055206, 999.0], [192.059402, 27.0], [207.102097, 55.0], [221.065994, 130.0], [222.124298, 17.0], [225.111893, 21.0], [240.135101, 44.0], [242.186707, 18.0], [257.809113, 15.0], [357.213593, 59.0], [383.118896, 59.0], [387.167114, 50.0], [399.397003, 17.0], [549.220215, 60.0], [666.072083, 17.0], [711.271423, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 262.1211 Da; putative annotation: N/A; putative formula: C8H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342269", "EXTRACTSCAN": "20730", "SCANS": "20730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9862100000-bad954a59ffd37e898ee"}, "peaks": [[57.033699, 314.0], [59.012798, 678.0], [71.012802, 337.0], [72.992203, 605.0], [73.028397, 688.0], [75.007698, 395.0], [85.028503, 432.0], [87.007797, 590.0], [87.0439, 219.0], [97.028397, 331.0], [99.007797, 259.0], [99.043999, 295.0], [101.0233, 250.0], [109.028397, 283.0], [110.023804, 258.0], [111.044601, 480.0], [113.023697, 288.0], [113.060303, 216.0], [121.0644, 195.0], [123.044601, 243.0], [123.0802, 201.0], [125.023003, 299.0], [125.0606, 201.0], [139.039398, 234.0], [149.059799, 224.0], [151.039398, 280.0], [153.054703, 223.0], [163.076294, 251.0], [173.060501, 207.0], [175.076004, 282.0], [177.091095, 201.0], [179.069901, 232.0], [203.070099, 203.0], [203.108002, 227.0], [205.086502, 277.0], [215.072006, 202.0], [217.0867, 240.0], [218.901306, 807.0], [218.928299, 472.0], [219.102005, 196.0], [229.123596, 289.0], [261.115295, 264.0], [273.112793, 209.0], [275.128906, 279.0], [301.145905, 225.0], [303.163605, 285.0], [319.119904, 225.0], [361.131805, 244.0], [393.157593, 227.0], [439.162415, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 634.2692 Da; putative annotation: N/A; putative formula: C32H42O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342270", "EXTRACTSCAN": "20731", "SCANS": "20731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-9800002200-a714e666883385e5e319"}, "peaks": [[55.017601, 229.0], [59.012402, 251.0], [67.068001, 355.0], [69.032997, 64.0], [71.012497, 999.0], [73.028198, 433.0], [79.017502, 282.0], [81.033203, 86.0], [83.012497, 573.0], [85.028297, 214.0], [85.999702, 86.0], [87.007301, 108.0], [95.012604, 222.0], [96.912598, 100.0], [97.028297, 476.0], [99.007599, 691.0], [101.0233, 757.0], [109.028397, 61.0], [113.023399, 481.0], [114.031197, 108.0], [115.039001, 390.0], [116.9272, 134.0], [124.014999, 65.0], [125.023399, 395.0], [127.038902, 126.0], [139.039505, 99.0], [143.034302, 196.0], [157.049896, 147.0], [161.044693, 898.0], [175.060699, 806.0], [235.081497, 95.0], [249.097397, 127.0], [263.112793, 55.0], [291.107788, 83.0], [305.123199, 82.0], [425.164001, 62.0], [481.190002, 68.0], [495.20871, 131.0], [541.208984, 62.0], [573.237427, 133.0], [587.254395, 145.0], [615.249084, 167.0], [629.26178, 84.0], [657.26062, 286.0], [671.276184, 578.0], [689.288025, 334.0], [699.272583, 85.0], [717.277893, 263.0], [749.309692, 445.0], [795.313416, 688.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A15M_Neg_MS2_rep2:scan:419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342271", "EXTRACTSCAN": "20732", "SCANS": "20732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-106r-8960000000-a36f37203e9eb14ddd00"}, "peaks": [[57.0341, 55.0], [58.029301, 208.0], [59.013302, 464.0], [69.033997, 72.0], [70.029404, 70.0], [71.013298, 439.0], [73.0289, 402.0], [79.956596, 61.0], [80.9645, 127.0], [82.029198, 122.0], [84.0448, 62.0], [85.028801, 155.0], [86.000099, 131.0], [87.008102, 73.0], [88.039703, 121.0], [89.023697, 63.0], [97.028603, 101.0], [98.060303, 60.0], [99.007896, 77.0], [99.0317, 64.0], [100.039398, 999.0], [101.023499, 210.0], [108.044701, 66.0], [110.023903, 94.0], [112.039703, 171.0], [112.984901, 76.0], [113.024002, 56.0], [114.055199, 146.0], [115.039001, 68.0], [124.039597, 79.0], [126.055298, 195.0], [127.039001, 77.0], [138.055206, 198.0], [142.050293, 116.0], [156.065903, 71.0], [175.976898, 59.0], [176.091904, 238.0], [178.277496, 132.0], [202.071198, 86.0], [204.065399, 62.0], [204.1017, 159.0], [204.112, 58.0], [206.102097, 120.0], [218.102005, 716.0], [248.021393, 58.0], [248.054794, 82.0], [248.076294, 177.0], [248.090897, 117.0], [248.112305, 568.0], [248.126999, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 176.0683 Da; putative annotation: N/A; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_24_HILICneg:scan:12517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342272", "EXTRACTSCAN": "20733", "SCANS": "20733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6907000000-46471401c22e5510ae19"}, "peaks": [[55.356499, 160.0], [59.014, 549.0], [71.013901, 256.0], [84.090698, 150.0], [87.009003, 343.0], [89.0243, 257.0], [101.024498, 339.0], [114.056503, 449.0], [119.0354, 185.0], [143.035995, 171.0], [145.099304, 378.0], [161.045807, 307.0], [193.071701, 380.0], [198.162994, 214.0], [202.248398, 171.0], [354.990906, 200.0], [355.119812, 999.0], [355.235809, 772.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 42.0127 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342273", "EXTRACTSCAN": "20734", "SCANS": "20734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ya-9602000000-49b8d2353038ab1bd467"}, "peaks": [[57.0336, 175.0], [59.012798, 612.0], [71.012802, 479.0], [72.991997, 416.0], [73.028397, 309.0], [75.007698, 202.0], [78.958, 401.0], [80.964104, 233.0], [83.012703, 159.0], [85.028503, 699.0], [87.007797, 401.0], [89.023499, 256.0], [95.012802, 156.0], [96.959099, 685.0], [96.968697, 268.0], [97.028503, 250.0], [99.007797, 290.0], [100.039398, 120.0], [101.023399, 404.0], [103.919098, 152.0], [110.023697, 150.0], [111.007698, 174.0], [112.039299, 155.0], [113.023499, 999.0], [115.039299, 119.0], [116.927498, 138.0], [117.018303, 124.0], [123.044197, 125.0], [124.039398, 131.0], [125.023499, 168.0], [127.039001, 182.0], [129.018494, 136.0], [138.055206, 157.0], [143.034393, 149.0], [145.049698, 128.0], [147.080704, 129.0], [161.044601, 213.0], [161.096207, 141.0], [163.075699, 130.0], [190.087296, 135.0], [193.071198, 181.0], [207.087204, 144.0], [233.081604, 137.0], [339.108795, 123.0], [339.129486, 189.0], [382.081512, 301.0], [382.117706, 185.0], [383.059814, 347.0], [383.098389, 436.0], [383.123505, 372.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 214.0468 Da; putative annotation: N/A; putative formula: C13H12O-1P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097172_n:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342274", "EXTRACTSCAN": "20735", "SCANS": "20735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1911000000-ffe9a7dfa199c7d4be60"}, "peaks": [[55.376202, 86.0], [65.221703, 93.0], [71.012398, 102.0], [78.128197, 107.0], [121.1828, 105.0], [137.023499, 97.0], [138.032196, 111.0], [153.055099, 232.0], [163.412201, 93.0], [172.483704, 98.0], [181.086899, 201.0], [182.0215, 154.0], [197.045105, 999.0], [220.818604, 119.0], [269.015686, 144.0], [343.103485, 283.0], [345.235504, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 130.0634 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:26_b3t2_blank:scan:2550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342275", "EXTRACTSCAN": "20736", "SCANS": "20736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1910000000-d5d28322d867235f6d35"}, "peaks": [[51.051701, 81.0], [88.550301, 78.0], [98.0243, 79.0], [110.6465, 88.0], [118.065498, 97.0], [140.070801, 100.0], [146.079895, 84.0], [176.071106, 999.0], [239.331406, 81.0], [260.914398, 97.0], [302.666687, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 72.0218 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:4301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342276", "EXTRACTSCAN": "20737", "SCANS": "20737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-f4eff0dfbfb099a9b467"}, "peaks": [[91.018097, 517.0], [94.032204, 127.0], [99.009598, 131.0], [102.058197, 232.0], [125.872398, 258.0], [134.027603, 494.0], [135.041702, 115.0], [160.046204, 374.0], [162.019699, 999.0], [162.056793, 125.0], [163.029297, 168.0], [191.060898, 136.0], [206.078201, 71.0], [250.147507, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 228.1624 Da; putative annotation: N/A; putative formula: C15H20N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342277", "EXTRACTSCAN": "20738", "SCANS": "20738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvr-6903100000-23e7532d850a795111ad"}, "peaks": [[59.012798, 999.0], [62.706501, 254.0], [68.291199, 278.0], [80.789101, 317.0], [89.0233, 698.0], [91.736504, 307.0], [101.023399, 841.0], [107.594398, 322.0], [113.023499, 478.0], [115.075401, 855.0], [127.056, 326.0], [161.224594, 279.0], [179.055206, 308.0], [180.068802, 282.0], [290.417511, 300.0], [302.427704, 297.0], [303.498291, 283.0], [323.098114, 429.0], [341.10791, 622.0], [439.179596, 436.0], [526.570984, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 270.1102 Da; putative annotation: N/A; putative formula: C13H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run604:scan:2150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342278", "EXTRACTSCAN": "20739", "SCANS": "20739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4r-9430200000-f02f7ac030821ad8d7f6"}, "peaks": [[53.877399, 13.0], [54.4519, 12.0], [55.0182, 46.0], [57.033798, 49.0], [57.819, 13.0], [58.005299, 37.0], [59.013199, 517.0], [67.540901, 14.0], [69.033997, 47.0], [71.013397, 899.0], [72.992599, 67.0], [73.028999, 212.0], [75.008301, 15.0], [81.033897, 19.0], [83.013496, 115.0], [85.029099, 363.0], [87.008301, 53.0], [89.0242, 366.0], [92.066299, 26.0], [93.034302, 56.0], [95.013702, 74.0], [97.029404, 40.0], [99.008499, 112.0], [99.909698, 14.0], [101.024399, 466.0], [101.030899, 31.0], [107.050102, 143.0], [108.021599, 24.0], [113.024498, 219.0], [116.928497, 106.0], [125.024902, 72.0], [131.035202, 67.0], [137.0242, 67.0], [143.035095, 22.0], [149.045303, 108.0], [152.011902, 19.0], [153.018799, 28.0], [155.545395, 14.0], [159.029694, 22.0], [161.0457, 147.0], [169.335205, 16.0], [190.522507, 14.0], [191.055206, 17.0], [233.066406, 24.0], [269.102997, 999.0], [279.231812, 27.0], [281.056, 18.0], [293.087799, 272.0], [401.145203, 795.0], [461.116486, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 238.0697 Da; putative annotation: N/A; putative formula: C9H18O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085108:zzx14026:scan:412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342279", "EXTRACTSCAN": "20740", "SCANS": "20740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0719000000-902f75cfd0846242e791"}, "peaks": [[59.012798, 17.0], [71.012901, 20.0], [74.407402, 16.0], [74.840202, 16.0], [89.023399, 28.0], [91.657501, 35.0], [109.028702, 94.0], [121.028397, 51.0], [122.036598, 25.0], [123.008202, 27.0], [123.044502, 16.0], [136.016006, 191.0], [146.037003, 28.0], [147.0448, 31.0], [148.016296, 28.0], [151.039505, 298.0], [153.054398, 19.0], [159.045105, 30.0], [160.052505, 76.0], [161.060303, 43.0], [163.039597, 108.0], [172.052094, 41.0], [175.039993, 57.0], [175.076202, 44.0], [176.048004, 53.0], [177.054901, 24.0], [181.0495, 27.0], [189.055298, 52.0], [190.0634, 92.0], [191.070999, 97.0], [193.050995, 32.0], [211.061493, 34.0], [251.071701, 26.0], [267.067413, 42.0], [279.067291, 145.0], [294.091187, 66.0], [297.078094, 30.0], [297.113586, 31.0], [303.226013, 17.0], [309.11441, 24.0], [311.091003, 16.0], [312.100586, 175.0], [327.124298, 999.0], [329.141388, 40.0], [343.11969, 71.0], [357.135193, 486.0], [373.125702, 34.0], [403.142212, 137.0], [489.181793, 29.0], [565.195496, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norharmane (delta mass: 54.0204 Da; putative annotation: N/A; putative formula: C2H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342280", "EXTRACTSCAN": "20741", "SCANS": "20741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0900000000-38493d70203f635e432c"}, "peaks": [[74.070801, 19.0], [74.743202, 20.0], [109.5466, 23.0], [121.028503, 34.0], [122.0364, 222.0], [166.062393, 24.0], [167.070297, 999.0], [173.537399, 285.0], [173.555801, 60.0], [193.085693, 171.0], [221.080795, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 327.0862 Da; putative annotation: N/A; putative formula: C9H13N9O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_51NEG:scan:2600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342281", "EXTRACTSCAN": "20742", "SCANS": "20742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5907000000-12f1ca8b65681305e39a"}, "peaks": [[58.637299, 103.0], [59.168499, 101.0], [62.8433, 106.0], [69.577599, 125.0], [70.901398, 100.0], [71.987396, 102.0], [75.008904, 156.0], [78.822197, 97.0], [82.096603, 105.0], [85.029701, 366.0], [95.014297, 259.0], [95.583099, 123.0], [99.009102, 145.0], [111.824799, 105.0], [113.025002, 999.0], [114.028198, 320.0], [115.596397, 110.0], [129.019699, 117.0], [150.056793, 514.0], [151.059998, 134.0], [152.031097, 129.0], [162.680893, 107.0], [175.025497, 233.0], [185.739304, 128.0], [196.666, 103.0], [208.892502, 106.0], [279.924194, 105.0], [326.090515, 931.0], [327.094086, 731.0], [328.094696, 619.0], [331.37851, 125.0], [509.835693, 109.0], [616.711121, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 18.019 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S75_neg_2:scan:710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342282", "EXTRACTSCAN": "20743", "SCANS": "20743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0900000000-4348cb183d7915657750"}, "peaks": [[55.581902, 24.0], [63.134701, 22.0], [64.879601, 24.0], [89.879303, 30.0], [95.329697, 24.0], [108.044601, 67.0], [122.036201, 45.0], [122.060303, 47.0], [124.0401, 35.0], [134.037598, 28.0], [136.040207, 87.0], [136.052505, 95.0], [148.076004, 122.0], [149.060104, 316.0], [150.001404, 27.0], [150.055298, 258.0], [151.051193, 47.0], [151.075302, 200.0], [152.070297, 30.0], [175.245697, 24.0], [176.070908, 363.0], [176.085205, 24.0], [177.029907, 31.0], [177.055206, 733.0], [179.059692, 35.0], [194.046799, 91.0], [194.082703, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 220.0375 Da; putative annotation: N/A; putative formula: C11H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_2:scan:335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342283", "EXTRACTSCAN": "20744", "SCANS": "20744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-9712000000-09a64e699eed52d832e3"}, "peaks": [[57.033501, 247.0], [59.012798, 652.0], [69.033501, 156.0], [71.012802, 542.0], [72.992104, 496.0], [73.028397, 439.0], [75.007896, 591.0], [80.964104, 156.0], [83.012802, 186.0], [83.049301, 153.0], [85.028603, 644.0], [87.007797, 636.0], [89.023399, 373.0], [95.049004, 158.0], [97.028397, 249.0], [99.007599, 271.0], [99.0438, 229.0], [101.023399, 311.0], [110.974602, 231.0], [111.043999, 221.0], [113.023399, 700.0], [115.0392, 142.0], [121.064499, 172.0], [123.043602, 164.0], [125.0233, 166.0], [127.039101, 199.0], [129.018402, 200.0], [131.033798, 130.0], [135.080597, 147.0], [143.034103, 181.0], [147.080704, 158.0], [149.059601, 128.0], [161.0961, 168.0], [163.060394, 291.0], [163.075302, 153.0], [163.112396, 189.0], [171.117203, 125.0], [175.076202, 161.0], [177.0914, 126.0], [189.091003, 208.0], [189.127197, 173.0], [193.071106, 185.0], [215.106995, 148.0], [220.135605, 383.0], [233.119095, 184.0], [277.111115, 233.0], [295.118805, 193.0], [321.100403, 234.0], [339.109802, 517.0], [383.095398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 278.2247 Da; putative annotation: N/A; putative formula: C18H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:7426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342284", "EXTRACTSCAN": "20745", "SCANS": "20745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9120300000-b9aebb4281a165706e9b"}, "peaks": [[53.757401, 82.0], [57.0331, 124.0], [59.012402, 372.0], [61.064602, 70.0], [68.389503, 85.0], [71.012497, 412.0], [72.991501, 198.0], [74.960999, 73.0], [75.007301, 643.0], [85.028, 653.0], [87.007103, 217.0], [89.022903, 93.0], [99.007301, 97.0], [113.0233, 540.0], [153.395096, 88.0], [230.960007, 122.0], [251.199493, 97.0], [277.219208, 89.0], [295.197693, 96.0], [295.227386, 428.0], [433.925201, 93.0], [447.924713, 103.0], [465.557495, 110.0], [471.256989, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 1012.3124 Da; putative annotation: N/A; putative formula: C58H40N14O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1353.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200427_neg_1:scan:638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342285", "EXTRACTSCAN": "20746", "SCANS": "20746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-2931000000-dd4ec94d2195a33a3d29"}, "peaks": [[92.431801, 328.0], [96.449097, 246.0], [97.028099, 441.0], [101.022903, 906.0], [113.022697, 328.0], [125.022797, 290.0], [143.033493, 344.0], [161.044296, 999.0], [165.120499, 257.0], [179.056, 261.0], [203.056396, 317.0], [214.406906, 251.0], [221.065598, 346.0], [291.941803, 253.0], [323.098785, 279.0], [329.589294, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 342.2799 Da; putative annotation: N/A; putative formula: C19H39N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:10559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342286", "EXTRACTSCAN": "20747", "SCANS": "20747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tc-9825150000-7c901f0dec4da25a0bd2"}, "peaks": [[57.034401, 303.0], [59.013699, 211.0], [71.013603, 239.0], [72.5093, 127.0], [75.008598, 422.0], [85.029099, 488.0], [97.190804, 139.0], [103.004097, 142.0], [107.549698, 130.0], [113.0243, 870.0], [116.9282, 208.0], [128.309998, 134.0], [178.290207, 137.0], [187.133896, 183.0], [202.0327, 141.0], [281.248108, 143.0], [297.278992, 176.0], [324.685486, 166.0], [341.270294, 999.0], [454.80719, 137.0], [478.737091, 150.0], [517.234009, 293.0], [517.314819, 900.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 98.0055 Da; putative annotation: N/A; putative formula: C2H2N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1082M_20210405_10wk_FBG:scan:4142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342287", "EXTRACTSCAN": "20748", "SCANS": "20748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-7980000000-a25d0da7de25f7ef1317"}, "peaks": [[50.250099, 150.0], [50.526001, 148.0], [52.2836, 162.0], [52.993698, 142.0], [55.219299, 182.0], [55.909199, 137.0], [56.410801, 143.0], [59.012798, 493.0], [60.7076, 137.0], [63.4813, 144.0], [71.012802, 465.0], [71.741096, 143.0], [89.0233, 859.0], [92.948402, 145.0], [93.6474, 143.0], [94.357803, 139.0], [100.087502, 154.0], [101.0233, 321.0], [101.159203, 181.0], [102.643997, 139.0], [103.925003, 138.0], [104.2043, 204.0], [113.0233, 336.0], [116.1866, 168.0], [116.927399, 216.0], [119.033897, 273.0], [131.2099, 163.0], [131.485001, 147.0], [133.845398, 184.0], [146.113007, 164.0], [146.552704, 145.0], [150.687103, 152.0], [161.044495, 199.0], [163.900299, 158.0], [172.303894, 169.0], [179.054993, 554.0], [180.905304, 145.0], [199.676697, 139.0], [215.897598, 156.0], [217.029007, 505.0], [218.947403, 891.0], [219.112396, 137.0], [238.911102, 312.0], [252.910095, 147.0], [256.868103, 164.0], [256.921295, 159.0], [258.918213, 235.0], [272.613586, 180.0], [276.875885, 999.0], [277.041107, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 724.3871 Da; putative annotation: N/A; putative formula: C39H56N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_GE12_01_8435:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342288", "EXTRACTSCAN": "20749", "SCANS": "20749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0920101060-4de76d8b58db10c8c886"}, "peaks": [[85.0271, 47.0], [95.009499, 26.0], [99.007202, 35.0], [101.022499, 141.0], [111.010201, 32.0], [113.022499, 203.0], [119.032402, 96.0], [125.016998, 24.0], [129.015198, 70.0], [131.034897, 45.0], [143.035507, 93.0], [158.034195, 50.0], [159.027695, 123.0], [161.042404, 546.0], [162.045898, 25.0], [179.055206, 136.0], [179.890198, 17.0], [180.0616, 27.0], [187.097305, 29.0], [191.1409, 36.0], [195.062393, 25.0], [208.939102, 34.0], [221.058502, 17.0], [233.066696, 69.0], [245.060806, 87.0], [250.983307, 38.0], [263.078094, 105.0], [288.189514, 21.0], [289.067505, 21.0], [313.050201, 23.0], [316.117493, 25.0], [323.095886, 68.0], [359.100403, 18.0], [363.088013, 23.0], [377.218689, 21.0], [410.229889, 28.0], [464.575989, 17.0], [469.279694, 17.0], [480.255188, 18.0], [497.293213, 91.0], [498.295197, 21.0], [498.331207, 18.0], [659.342529, 202.0], [660.340088, 42.0], [789.4104, 20.0], [820.333679, 17.0], [821.397217, 999.0], [822.383179, 155.0], [840.409973, 26.0], [885.398376, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 108.094 Da; putative annotation: N/A; putative formula: C8H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_A3:scan:851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342289", "EXTRACTSCAN": "20750", "SCANS": "20750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-6950000000-2ab6ad63391589e2693e"}, "peaks": [[57.0341, 125.0], [59.013199, 999.0], [59.590599, 60.0], [71.013298, 124.0], [71.049797, 74.0], [73.029198, 207.0], [75.008598, 269.0], [75.186897, 63.0], [85.029198, 105.0], [87.008904, 206.0], [87.044998, 114.0], [94.366402, 67.0], [97.029999, 75.0], [99.0457, 95.0], [101.061203, 85.0], [102.979103, 65.0], [115.040604, 266.0], [125.025101, 122.0], [125.061897, 148.0], [125.0979, 217.0], [129.058304, 66.0], [136.916107, 88.0], [145.087204, 91.0], [155.107895, 98.0], [167.107498, 106.0], [169.123795, 114.0], [171.1035, 257.0], [173.082993, 108.0], [176.805496, 77.0], [179.108597, 228.0], [180.193893, 69.0], [185.118607, 396.0], [187.098206, 147.0], [189.0784, 74.0], [197.118195, 616.0], [199.097198, 421.0], [201.113098, 477.0], [211.096802, 73.0], [213.114594, 79.0], [215.130707, 102.0], [223.097702, 395.0], [226.065201, 75.0], [241.107605, 347.0], [259.118713, 107.0], [283.156494, 89.0], [285.077515, 206.0], [285.135986, 276.0], [299.143188, 90.0], [303.149597, 86.0], [303.183014, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 169.0775 Da; putative annotation: N/A; putative formula: C7H12N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342290", "EXTRACTSCAN": "20751", "SCANS": "20751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-8db074c725d95fcfb589"}, "peaks": [[74.991203, 19.0], [91.055496, 296.0], [114.0923, 61.0], [127.050499, 77.0], [135.044495, 96.0], [138.057297, 26.0], [142.087799, 999.0], [143.033005, 23.0], [168.064606, 43.0], [186.076996, 381.0], [219.040497, 41.0], [219.076599, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 328.1677 Da; putative annotation: N/A; putative formula: C15H21N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H3:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342291", "EXTRACTSCAN": "20752", "SCANS": "20752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbj-9412010000-1b750fe913a0aa3032e6"}, "peaks": [[50.936901, 161.0], [59.013199, 715.0], [61.095402, 192.0], [64.863899, 193.0], [67.494301, 195.0], [68.875198, 185.0], [71.013298, 482.0], [84.495796, 192.0], [89.024002, 553.0], [98.049004, 205.0], [101.0243, 721.0], [119.035301, 249.0], [123.689598, 230.0], [135.045303, 253.0], [205.545303, 194.0], [248.4646, 227.0], [256.564606, 230.0], [345.170013, 999.0], [507.223389, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-3-methyl-1H-indole-2-carboxylic acid (delta mass: 59.0092 Da; putative annotation: N/A; putative formula: HN3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342292", "EXTRACTSCAN": "20753", "SCANS": "20753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0920000000-4705edfb351a61df0004"}, "peaks": [[135.043701, 15.0], [147.043793, 55.0], [148.051605, 999.0], [151.038696, 116.0], [153.054398, 52.0], [163.075195, 208.0], [192.041794, 506.0], [207.065399, 457.0], [251.055603, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 444.3606 Da; putative annotation: N/A; putative formula: C29H48O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_F9:scan:1982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342293", "EXTRACTSCAN": "20754", "SCANS": "20754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-9300200000-4e7a93042e450619de96"}, "peaks": [[51.530602, 172.0], [59.013199, 540.0], [67.067001, 194.0], [67.390503, 199.0], [69.797302, 229.0], [71.013496, 469.0], [73.742599, 188.0], [83.387398, 202.0], [85.048103, 196.0], [89.0243, 947.0], [91.919502, 339.0], [95.374802, 225.0], [112.806999, 223.0], [119.034897, 248.0], [144.972794, 237.0], [168.438095, 247.0], [179.056305, 459.0], [404.604614, 235.0], [443.355713, 999.0], [528.169983, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 888.4284 Da; putative annotation: N/A; putative formula: C47H56N10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1067.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342294", "EXTRACTSCAN": "20755", "SCANS": "20755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yr-7900000030-83c9821cf91f95ece291"}, "peaks": [[85.028603, 234.0], [89.017502, 72.0], [89.023399, 712.0], [95.012802, 179.0], [96.605904, 58.0], [97.028, 49.0], [101.023399, 560.0], [113.023499, 905.0], [119.034103, 160.0], [125.022903, 100.0], [131.034103, 51.0], [142.026093, 99.0], [143.033997, 192.0], [146.960205, 48.0], [149.044403, 65.0], [161.044998, 405.0], [179.055405, 179.0], [225.127899, 93.0], [399.2771, 50.0], [663.416626, 93.0], [707.402893, 66.0], [763.619629, 56.0], [825.460205, 166.0], [869.455383, 999.0], [1031.507812, 904.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 58.037 Da; putative annotation: N/A; putative formula: C3H7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ156_neg_1:scan:2438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342295", "EXTRACTSCAN": "20756", "SCANS": "20756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-9240030000-b7e7cd8042c988704286"}, "peaks": [[57.033699, 225.0], [59.012798, 317.0], [59.4879, 113.0], [71.012802, 164.0], [72.991997, 226.0], [73.028603, 143.0], [80.964302, 122.0], [83.049202, 199.0], [85.028397, 143.0], [87.007797, 252.0], [93.033699, 127.0], [96.959099, 443.0], [97.0653, 145.0], [111.044403, 206.0], [113.023499, 139.0], [116.927803, 189.0], [118.017403, 122.0], [153.611893, 116.0], [218.526199, 188.0], [218.546997, 999.0], [303.171112, 152.0], [447.580902, 103.0], [517.215515, 247.0], [561.250671, 648.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 180.0421 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_A1:scan:1163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342296", "EXTRACTSCAN": "20757", "SCANS": "20757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-2790000000-aa167e86a45516c554db"}, "peaks": [[50.816799, 74.0], [56.672901, 82.0], [67.7351, 74.0], [75.506302, 85.0], [83.049896, 196.0], [108.183899, 85.0], [137.156601, 94.0], [141.298798, 98.0], [182.023407, 97.0], [189.0923, 198.0], [195.441299, 90.0], [197.0457, 682.0], [198.707108, 93.0], [211.061096, 150.0], [239.056396, 999.0], [269.067413, 149.0], [299.077301, 331.0], [576.749695, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 144.0203 Da; putative annotation: N/A; putative formula: C3H5N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098487_n:scan:140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342297", "EXTRACTSCAN": "20758", "SCANS": "20758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fek-6900000000-e214ba4bdf93f08c8e09"}, "peaks": [[59.012402, 298.0], [71.012299, 278.0], [72.991699, 350.0], [73.027901, 156.0], [75.007202, 178.0], [78.957603, 168.0], [81.033096, 98.0], [85.028, 207.0], [87.007301, 186.0], [89.022903, 257.0], [96.958801, 999.0], [96.9683, 178.0], [97.028, 180.0], [99.007202, 145.0], [99.0438, 145.0], [101.023102, 562.0], [105.018097, 128.0], [111.006897, 127.0], [111.0187, 216.0], [111.043999, 149.0], [113.022903, 343.0], [115.002296, 176.0], [115.038902, 83.0], [117.018303, 119.0], [119.033699, 106.0], [123.043404, 135.0], [125.023003, 220.0], [127.038498, 105.0], [129.018204, 148.0], [131.033798, 193.0], [133.013107, 529.0], [139.002502, 89.0], [141.018402, 137.0], [143.033997, 223.0], [149.008499, 147.0], [149.0448, 116.0], [152.916306, 89.0], [155.033707, 156.0], [167.020294, 395.0], [167.033905, 118.0], [170.882294, 126.0], [179.056107, 89.0], [185.009705, 91.0], [185.044601, 368.0], [202.950897, 255.0], [244.961395, 141.0], [244.997406, 97.0], [304.928009, 92.0], [305.060089, 98.0], [305.091705, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 144.0402 Da; putative annotation: N/A; putative formula: C10H8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C6_GC6_01_8319:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342298", "EXTRACTSCAN": "20759", "SCANS": "20759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-68bb9c672ed18b573a5b"}, "peaks": [[95.014099, 349.0], [101.802101, 380.0], [107.794197, 196.0], [119.035202, 647.0], [160.476395, 176.0], [161.045303, 626.0], [165.053406, 999.0], [179.067596, 360.0], [183.069107, 254.0], [207.063095, 200.0], [345.116608, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 284.2399 Da; putative annotation: N/A; putative formula: C15H32N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:2726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342299", "EXTRACTSCAN": "20760", "SCANS": "20760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-3895370000-1b9b6af38eb5dd8a4afe"}, "peaks": [[59.013401, 182.0], [59.5154, 156.0], [71.964996, 156.0], [96.968803, 156.0], [111.017197, 156.0], [116.8946, 156.0], [152.994003, 156.0], [155.006607, 727.0], [171.003204, 156.0], [180.989899, 156.0], [221.058594, 156.0], [227.199905, 363.0], [241.016296, 545.0], [259.003815, 156.0], [278.989014, 156.0], [284.155792, 156.0], [294.219391, 156.0], [363.194611, 363.0], [366.986298, 156.0], [381.212799, 182.0], [386.930511, 156.0], [387.032806, 156.0], [423.208191, 363.0], [493.920502, 156.0], [498.453491, 156.0], [525.267578, 182.0], [542.974915, 182.0], [543.269714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 452.1692 Da; putative annotation: N/A; putative formula: C23H32O5S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098376_n:scan:1210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342300", "EXTRACTSCAN": "20761", "SCANS": "20761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-d4fdc6ef36472e81736f"}, "peaks": [[59.012199, 12.0], [138.031006, 37.0], [153.054306, 42.0], [165.018204, 21.0], [166.997498, 20.0], [180.042007, 51.0], [181.049805, 41.0], [182.021194, 295.0], [195.065399, 145.0], [196.037003, 17.0], [197.0448, 999.0], [209.080704, 10.0], [210.053299, 27.0], [211.060593, 17.0], [225.076508, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100509 Indole-3-carboxyaldehyde|Indole-3-aldehyde|3-Formylindole|1H-indole-3-carbaldehyde|beta-Indolylaldehyde (delta mass: 58.0064 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342301", "EXTRACTSCAN": "20762", "SCANS": "20762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-6727b1ded1e150aa1b73"}, "peaks": [[66.001404, 372.0], [67.003601, 61.0], [114.036102, 267.0], [115.043297, 999.0], [115.070198, 54.0], [116.046997, 125.0], [142.028397, 236.0], [144.0448, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 74.0298 Da; putative annotation: N/A; putative formula: C2H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342302", "EXTRACTSCAN": "20763", "SCANS": "20763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0390000000-ea4084321407f950922c"}, "peaks": [[59.016899, 131.0], [71.014397, 95.0], [89.026604, 113.0], [95.0149, 23.0], [113.030998, 16.0], [133.0289, 213.0], [134.026703, 268.0], [134.037598, 54.0], [135.044693, 157.0], [148.049103, 19.0], [149.061096, 28.0], [161.023804, 264.0], [161.042404, 49.0], [162.026306, 108.0], [170.071594, 30.0], [179.034698, 62.0], [183.078903, 73.0], [193.066406, 64.0], [195.079803, 76.0], [196.054398, 22.0], [197.059601, 33.0], [211.023697, 34.0], [211.038101, 11.0], [211.077393, 185.0], [219.042297, 46.0], [220.051193, 34.0], [221.062805, 241.0], [222.062698, 23.0], [223.080994, 58.0], [224.0513, 58.0], [236.044006, 48.0], [237.052597, 125.0], [237.073593, 36.0], [238.067307, 95.0], [239.071106, 328.0], [240.069397, 18.0], [249.050797, 165.0], [250.057098, 232.0], [253.092606, 160.0], [265.055786, 101.0], [266.059998, 278.0], [267.063293, 999.0], [268.067596, 140.0], [281.080292, 233.0], [282.080414, 52.0], [311.059601, 109.0], [326.094086, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 125.0476 Da; putative annotation: N/A; putative formula: C6H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342303", "EXTRACTSCAN": "20764", "SCANS": "20764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9800000000-ee5e081d026b7c1aa328"}, "peaks": [[59.013199, 999.0], [71.013397, 45.0], [75.0084, 48.0], [82.029503, 79.0], [85.029198, 37.0], [87.008698, 11.0], [89.024101, 60.0], [94.0299, 42.0], [96.045303, 12.0], [97.0299, 17.0], [101.024399, 133.0], [109.029999, 12.0], [113.024597, 362.0], [119.035103, 128.0], [124.040398, 300.0], [127.040001, 31.0], [136.040497, 65.0], [143.035004, 99.0], [154.051102, 50.0], [161.045807, 31.0], [304.062012, 32.0], [304.104614, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 107.0317 Da; putative annotation: N/A; putative formula: CH5N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run190:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342304", "EXTRACTSCAN": "20765", "SCANS": "20765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0490000000-5e107157e9c932b1de2f"}, "peaks": [[59.013802, 32.0], [71.013702, 37.0], [73.413597, 28.0], [85.029602, 47.0], [101.024399, 87.0], [113.024597, 36.0], [121.029198, 29.0], [123.045303, 43.0], [127.0037, 54.0], [139.780701, 29.0], [146.961197, 111.0], [151.304306, 29.0], [157.014603, 29.0], [161.045502, 119.0], [173.500702, 83.0], [174.9561, 288.0], [177.055801, 115.0], [201.175003, 29.0], [202.078796, 999.0], [202.096603, 62.0], [202.100998, 91.0], [242.944107, 68.0], [247.082504, 65.0], [249.087906, 30.0], [265.129303, 719.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 108.058 Da; putative annotation: N/A; putative formula: C7H8O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342305", "EXTRACTSCAN": "20766", "SCANS": "20766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rj-4920000000-19a7cf20d029a56047ac"}, "peaks": [[57.033501, 295.0], [58.0289, 243.0], [59.012798, 600.0], [71.012802, 282.0], [71.049103, 184.0], [72.992104, 150.0], [73.028503, 406.0], [80.964203, 166.0], [83.049301, 190.0], [85.028503, 604.0], [87.007698, 477.0], [87.044098, 174.0], [95.0494, 231.0], [97.064796, 191.0], [99.044197, 241.0], [101.023499, 467.0], [101.059402, 156.0], [109.028603, 209.0], [109.064903, 286.0], [111.044098, 367.0], [112.039398, 189.0], [113.023903, 216.0], [121.065102, 274.0], [123.044701, 448.0], [123.080498, 181.0], [125.0597, 371.0], [127.039597, 149.0], [135.044098, 295.0], [135.080902, 231.0], [137.059906, 581.0], [139.0755, 195.0], [149.060303, 857.0], [151.076096, 252.0], [153.055801, 181.0], [163.075104, 315.0], [165.055206, 165.0], [165.091095, 203.0], [167.070801, 399.0], [179.070404, 156.0], [179.107605, 246.0], [181.086304, 148.0], [189.0914, 318.0], [193.051193, 147.0], [207.102097, 320.0], [215.105392, 149.0], [220.106598, 412.0], [225.069901, 145.0], [269.067413, 231.0], [269.103607, 999.0], [269.140015, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 120.0216 Da; putative annotation: 4-HYDROXYBENZOIC ACID; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_2:scan:520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342306", "EXTRACTSCAN": "20767", "SCANS": "20767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6940000000-f9dec8f035340352df80"}, "peaks": [[57.033401, 34.0], [59.012798, 475.0], [71.013, 228.0], [72.991798, 37.0], [73.028397, 42.0], [85.028801, 116.0], [87.008301, 41.0], [89.023598, 292.0], [93.033401, 166.0], [99.008003, 43.0], [101.023399, 202.0], [111.043602, 42.0], [113.023399, 202.0], [119.034103, 96.0], [119.739098, 37.0], [123.0448, 40.0], [125.059998, 46.0], [136.016098, 67.0], [137.023605, 999.0], [137.060593, 49.0], [179.034302, 396.0], [209.046005, 64.0], [219.102295, 45.0], [220.480606, 108.0], [239.056396, 105.0], [253.071198, 38.0], [287.865814, 36.0], [299.076904, 496.0], [299.113495, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 944.4985 Da; putative annotation: 20-((6-O-Hexopyranosylhexopyranosyl)oxy)-14-hydroxypregn-5-en-3-yl 2,6-dideoxy-4-O-(6-deoxy-3-O-methylhexopyranosyl)-3-O-methylhexopyranoside; putative formula: C47H76O19)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1123.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342307", "EXTRACTSCAN": "20768", "SCANS": "20768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i09-4900000104-6ea555437932bb70b705"}, "peaks": [[85.028603, 141.0], [85.423401, 47.0], [88.513496, 44.0], [89.0233, 465.0], [95.012802, 82.0], [101.023399, 406.0], [101.722, 40.0], [104.714104, 39.0], [113.023598, 492.0], [113.4226, 45.0], [119.0345, 74.0], [125.023598, 70.0], [131.033798, 75.0], [143.0345, 153.0], [161.044693, 308.0], [179.055496, 84.0], [184.757599, 45.0], [225.201508, 103.0], [357.066498, 43.0], [555.372925, 76.0], [753.444824, 178.0], [765.440674, 51.0], [783.45459, 56.0], [833.836914, 61.0], [915.498474, 999.0], [1077.554321, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 130.0602 Da; putative annotation: N/A; putative formula: C2H6N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S2_W1:scan:710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342308", "EXTRACTSCAN": "20769", "SCANS": "20769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvi-1900000000-99e11c63a56f19ec1a25"}, "peaks": [[61.987598, 42.0], [80.919098, 336.0], [122.059303, 177.0], [129.055405, 999.0], [150.057098, 686.0], [166.050995, 137.0], [168.064499, 138.0], [168.072403, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 206.0948 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342309", "EXTRACTSCAN": "20770", "SCANS": "20770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-8934000000-152ab6fdc03c15b513df"}, "peaks": [[57.033501, 196.0], [59.012798, 585.0], [69.033501, 165.0], [71.012901, 242.0], [72.992302, 656.0], [73.028503, 443.0], [75.008003, 212.0], [83.049202, 196.0], [85.028503, 374.0], [87.007698, 610.0], [87.044197, 161.0], [89.023102, 198.0], [95.0495, 172.0], [97.028603, 234.0], [99.044098, 323.0], [101.0233, 213.0], [109.028198, 150.0], [109.064903, 199.0], [111.0439, 199.0], [113.023003, 234.0], [121.065102, 207.0], [123.044098, 324.0], [123.081398, 184.0], [125.023201, 243.0], [125.059998, 291.0], [127.039101, 189.0], [137.059998, 198.0], [139.039398, 190.0], [139.075897, 196.0], [149.060196, 252.0], [149.096405, 189.0], [151.074997, 242.0], [161.059692, 184.0], [165.091705, 194.0], [167.070206, 164.0], [175.076004, 226.0], [189.092194, 155.0], [191.070602, 195.0], [203.108597, 184.0], [205.0858, 231.0], [217.087906, 187.0], [217.123398, 211.0], [219.102402, 174.0], [219.483002, 736.0], [249.112396, 164.0], [261.114014, 188.0], [309.10141, 999.0], [381.117096, 230.0], [399.1203, 875.0], [399.181793, 541.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 178.0998 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342310", "EXTRACTSCAN": "20771", "SCANS": "20771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9840100000-014a62043356fa2a7fee"}, "peaks": [[57.033699, 261.0], [59.012798, 744.0], [62.602001, 246.0], [67.627899, 201.0], [70.168701, 216.0], [71.0131, 431.0], [72.992203, 481.0], [73.028503, 551.0], [74.638603, 182.0], [85.028297, 510.0], [87.007698, 756.0], [87.043999, 490.0], [87.941002, 273.0], [97.028503, 231.0], [99.044098, 302.0], [101.023903, 272.0], [111.044296, 281.0], [113.023499, 387.0], [113.059998, 282.0], [121.065102, 205.0], [123.044403, 468.0], [125.023399, 293.0], [125.059196, 261.0], [127.038803, 272.0], [129.055695, 229.0], [133.065704, 241.0], [137.902802, 242.0], [149.097107, 239.0], [151.076096, 475.0], [163.076004, 241.0], [169.050903, 349.0], [177.091507, 288.0], [189.093002, 241.0], [219.285706, 978.0], [219.313293, 999.0], [261.043213, 260.0], [265.146606, 214.0], [293.966888, 246.0], [303.147186, 337.0], [415.150299, 699.0], [415.198212, 492.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 58.0425 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_AAM_S2_W1:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342311", "EXTRACTSCAN": "20772", "SCANS": "20772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-7980000000-4f4d5fafaa7ed320625a"}, "peaks": [[57.0355, 376.0], [59.015099, 121.0], [71.016502, 44.0], [85.028603, 386.0], [89.006104, 49.0], [113.0243, 723.0], [143.034393, 282.0], [151.041199, 193.0], [233.062897, 160.0], [233.155899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 250.1417 Da; putative annotation: N/A; putative formula: C11H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:8246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342312", "EXTRACTSCAN": "20773", "SCANS": "20773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-5931000000-3e80b2cca0d52990c29e"}, "peaks": [[52.876701, 82.0], [56.726501, 81.0], [56.862598, 88.0], [59.013199, 202.0], [59.895699, 78.0], [62.221901, 96.0], [62.591301, 82.0], [63.1432, 79.0], [69.255699, 95.0], [71.013199, 161.0], [73.0289, 127.0], [77.2696, 93.0], [86.249496, 87.0], [87.193802, 90.0], [87.225502, 109.0], [87.326401, 92.0], [89.024002, 110.0], [90.352097, 103.0], [91.913696, 118.0], [94.980598, 98.0], [100.234703, 102.0], [101.0242, 312.0], [102.956703, 106.0], [103.815498, 97.0], [113.024597, 141.0], [113.6259, 105.0], [131.034897, 389.0], [159.244705, 102.0], [161.045502, 110.0], [162.305405, 112.0], [169.014801, 134.0], [170.554703, 100.0], [174.956207, 215.0], [183.309204, 103.0], [191.056107, 883.0], [193.050705, 112.0], [193.512604, 104.0], [217.122406, 116.0], [263.149902, 999.0], [264.153412, 234.0], [300.998688, 200.0], [302.000702, 104.0], [330.533508, 114.0], [395.1922, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 224.0838 Da; putative annotation: N/A; putative formula: C15H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C4:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342313", "EXTRACTSCAN": "20774", "SCANS": "20774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-6298000000-ac878aa0266052703731"}, "peaks": [[58.005501, 48.0], [59.013199, 346.0], [61.029099, 80.0], [69.034203, 50.0], [71.013298, 454.0], [73.028999, 928.0], [85.029404, 138.0], [97.029404, 218.0], [99.044998, 58.0], [101.0243, 52.0], [112.0168, 77.0], [113.024902, 157.0], [115.040298, 85.0], [129.067795, 92.0], [165.092102, 75.0], [169.099396, 55.0], [197.0616, 52.0], [199.077499, 89.0], [210.070007, 104.0], [211.076202, 263.0], [212.085297, 168.0], [223.077194, 79.0], [225.092804, 73.0], [235.079895, 55.0], [237.093307, 129.0], [239.072693, 147.0], [241.087204, 314.0], [243.067795, 75.0], [251.072906, 149.0], [253.087494, 207.0], [268.075592, 140.0], [269.081787, 463.0], [270.089905, 295.0], [277.091614, 49.0], [279.105103, 104.0], [283.098114, 50.0], [285.079315, 103.0], [295.0979, 219.0], [302.080902, 188.0], [307.098511, 114.0], [309.114594, 55.0], [313.108612, 118.0], [318.670807, 56.0], [324.101013, 79.0], [325.108093, 737.0], [343.119293, 400.0], [369.134796, 122.0], [387.098297, 58.0], [387.145691, 999.0], [387.196198, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 112.0455 Da; putative annotation: N/A; putative formula: C5H8N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342314", "EXTRACTSCAN": "20775", "SCANS": "20775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2954000000-5f9d7971577c43c57cf7"}, "peaks": [[59.012901, 228.0], [71.012802, 152.0], [72.007896, 48.0], [73.028603, 55.0], [85.028297, 89.0], [86.030998, 61.0], [87.0075, 125.0], [89.023399, 132.0], [93.9384, 53.0], [97.028397, 60.0], [97.504799, 51.0], [113.023102, 90.0], [125.023598, 58.0], [128.034805, 297.0], [129.036804, 61.0], [143.033203, 61.0], [155.118301, 496.0], [164.037704, 440.0], [164.071503, 55.0], [169.097198, 55.0], [176.042404, 56.0], [183.113007, 57.0], [185.092697, 185.0], [192.066193, 214.0], [193.069397, 353.0], [197.129196, 999.0], [213.087906, 597.0], [214.095505, 69.0], [219.117203, 283.0], [235.792694, 51.0], [241.119904, 164.0], [243.085693, 119.0], [246.1026, 122.0], [261.094086, 67.0], [261.127899, 107.0], [287.149506, 70.0], [290.094513, 387.0], [305.084595, 289.0], [305.118103, 981.0], [305.159393, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 216.0297 Da; putative annotation: N/A; putative formula: C10N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:9715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342315", "EXTRACTSCAN": "20776", "SCANS": "20776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9522101000-37c45a536ddba21c2054"}, "peaks": [[50.703602, 218.0], [51.706299, 214.0], [51.834801, 222.0], [53.159599, 206.0], [55.887901, 257.0], [59.0131, 587.0], [61.839802, 232.0], [63.320999, 273.0], [67.632797, 246.0], [68.497803, 291.0], [71.255898, 257.0], [71.608597, 282.0], [73.069, 253.0], [78.456802, 305.0], [83.049698, 832.0], [87.142799, 273.0], [89.023804, 355.0], [104.176498, 290.0], [104.575798, 295.0], [121.029503, 797.0], [125.024399, 399.0], [157.933395, 311.0], [163.341904, 314.0], [169.014206, 675.0], [179.071304, 312.0], [205.087097, 999.0], [220.513107, 347.0], [234.789703, 333.0], [303.900513, 362.0], [327.124603, 710.0], [328.127014, 560.0], [452.599915, 310.0], [477.175415, 380.0], [630.823486, 325.0], [668.253784, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-[2-(1H-Indol-3-yl)vinyl]isoquinoline (delta mass: 80.0577 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0166:scan:2481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342316", "EXTRACTSCAN": "20777", "SCANS": "20777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0092000000-f781b30bc835209aad80"}, "peaks": [[80.916397, 81.0], [80.964699, 17.0], [193.069199, 34.0], [195.063599, 23.0], [267.106201, 999.0], [268.109589, 30.0], [269.102692, 950.0], [283.101196, 25.0], [285.098389, 25.0], [305.175995, 14.0], [305.212311, 40.0], [348.755402, 52.0], [349.060608, 359.0], [349.110901, 22.0], [349.164398, 26.0], [349.202393, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 828.4448 Da; putative annotation: N/A; putative formula: C47H52N14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:25:scan:4538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342317", "EXTRACTSCAN": "20778", "SCANS": "20778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9410000000-333bb2747b8847db9540"}, "peaks": [[71.014099, 786.0], [75.009201, 203.0], [85.030098, 999.0], [87.009399, 261.0], [89.0252, 247.0], [93.528702, 145.0], [99.009697, 314.0], [99.167099, 152.0], [99.320297, 153.0], [101.025497, 211.0], [101.433502, 134.0], [111.337402, 188.0], [113.025398, 206.0], [120.466599, 153.0], [124.3526, 163.0], [131.035095, 254.0], [191.012695, 181.0], [205.070099, 239.0], [288.850189, 169.0], [306.360107, 158.0], [941.508972, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 48.0728 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Pre:scan:10544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342318", "EXTRACTSCAN": "20779", "SCANS": "20779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2962000000-0a3c6a6934697b26e1ca"}, "peaks": [[51.540901, 61.0], [56.3764, 62.0], [57.490601, 59.0], [58.5163, 58.0], [59.013, 131.0], [64.555702, 62.0], [64.686302, 64.0], [71.012901, 116.0], [82.792397, 68.0], [89.024002, 96.0], [99.365196, 67.0], [100.177902, 76.0], [101.024002, 120.0], [113.024101, 360.0], [114.635002, 65.0], [122.823997, 74.0], [135.044907, 177.0], [161.0242, 85.0], [161.060501, 115.0], [165.128098, 302.0], [168.400208, 93.0], [174.9561, 127.0], [177.610001, 74.0], [183.138794, 466.0], [187.039597, 364.0], [191.071503, 274.0], [205.499405, 83.0], [207.138397, 187.0], [210.123795, 78.0], [227.128693, 999.0], [228.132401, 141.0], [245.165802, 76.0], [251.128906, 211.0], [282.265106, 74.0], [316.421692, 72.0], [323.092712, 223.0], [330.850189, 71.0], [345.07431, 311.0], [389.159607, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenanthridin-6-ol (delta mass: 151.0653 Da; putative annotation: N/A; putative formula: C7H10N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_D3_n:scan:32", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342319", "EXTRACTSCAN": "20780", "SCANS": "20780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0903000000-3412a69d5512f53b5ebd"}, "peaks": [[72.9916, 14.0], [82.417603, 11.0], [87.007301, 15.0], [98.461502, 11.0], [104.687302, 11.0], [110.395302, 10.0], [118.5896, 11.0], [122.059898, 12.0], [130.956207, 11.0], [148.039093, 33.0], [150.054993, 175.0], [162.332596, 11.0], [166.050003, 22.0], [193.065903, 91.0], [194.062302, 999.0], [196.077698, 21.0], [344.130096, 37.0], [345.126587, 528.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 30.01 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342320", "EXTRACTSCAN": "20781", "SCANS": "20781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3910000000-9af73a91feaddebcfe91"}, "peaks": [[57.0331, 34.0], [59.012299, 24.0], [69.387604, 20.0], [72.0075, 84.0], [86.023399, 411.0], [87.105103, 21.0], [92.049202, 291.0], [97.775902, 21.0], [100.038696, 20.0], [101.505798, 21.0], [115.038803, 20.0], [116.034599, 230.0], [116.049301, 999.0], [116.057602, 39.0], [121.764801, 23.0], [130.064499, 34.0], [142.065598, 108.0], [144.080597, 39.0], [150.442093, 22.0], [156.080505, 26.0], [158.060196, 58.0], [167.061005, 23.0], [169.076599, 73.0], [171.091705, 378.0], [175.038696, 22.0], [183.0914, 248.0], [215.082397, 228.0], [227.084, 31.0], [245.093903, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 272.0437 Da; putative annotation: N/A; putative formula: C15H15O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_GF_27:scan:3892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342321", "EXTRACTSCAN": "20782", "SCANS": "20782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5815900000-6bc8b1083f66d2b695b1"}, "peaks": [[50.365398, 52.0], [59.012699, 285.0], [70.202103, 54.0], [71.012497, 230.0], [72.991898, 54.0], [73.028198, 107.0], [75.0075, 75.0], [75.580597, 60.0], [79.956497, 57.0], [80.963898, 202.0], [85.028099, 220.0], [89.022903, 143.0], [98.1446, 56.0], [101.022903, 312.0], [103.031898, 51.0], [103.038498, 274.0], [109.027802, 74.0], [112.984001, 83.0], [113.023201, 391.0], [114.120499, 50.0], [119.0336, 154.0], [125.0233, 282.0], [140.207993, 56.0], [143.033798, 79.0], [143.080994, 58.0], [145.096893, 161.0], [154.691803, 63.0], [163.060196, 380.0], [172.176102, 62.0], [175.023193, 178.0], [176.565903, 61.0], [247.082901, 81.0], [247.168594, 119.0], [277.142212, 61.0], [278.174988, 164.0], [289.004791, 52.0], [291.158508, 100.0], [307.102692, 393.0], [307.188904, 91.0], [325.156403, 124.0], [327.769012, 64.0], [349.80069, 62.0], [373.131805, 999.0], [374.133911, 124.0], [417.138397, 836.0], [417.202515, 59.0], [435.286194, 128.0], [453.116791, 909.0], [453.181885, 110.0], [453.296387, 820.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304874 Harmine (delta mass: 76.0063 Da; putative annotation: N/A; putative formula: C4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_31:scan:1976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342322", "EXTRACTSCAN": "20783", "SCANS": "20783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-0590000000-dd3bd0d95156ef18623e"}, "peaks": [[196.074005, 737.0], [196.076202, 952.0], [198.078995, 898.0], [209.081207, 463.0], [209.081207, 779.0], [209.081207, 832.0], [211.086899, 999.0], [238.081604, 820.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 666.4137 Da; putative annotation: N/A; putative formula: C32H64N2O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C3_RC3_01_8477:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342323", "EXTRACTSCAN": "20784", "SCANS": "20784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0911100105-c7cd738616242ddf4b9f"}, "peaks": [[85.030998, 105.0], [99.003403, 51.0], [101.022797, 203.0], [102.052399, 46.0], [110.025497, 39.0], [111.043098, 38.0], [113.026199, 285.0], [119.037903, 96.0], [125.026497, 52.0], [127.038902, 47.0], [137.027298, 69.0], [143.036804, 63.0], [145.051804, 41.0], [159.030701, 171.0], [161.045502, 544.0], [169.009201, 38.0], [173.0439, 56.0], [174.361694, 54.0], [179.056107, 279.0], [205.033798, 46.0], [263.086212, 78.0], [265.083801, 56.0], [285.051697, 52.0], [287.9711, 31.0], [311.195892, 67.0], [323.09671, 325.0], [341.098785, 36.0], [392.179291, 36.0], [409.020294, 37.0], [410.0448, 32.0], [424.085693, 30.0], [449.042603, 37.0], [452.082001, 38.0], [456.099701, 32.0], [477.31369, 30.0], [478.343994, 37.0], [639.333374, 51.0], [687.025574, 57.0], [737.407593, 30.0], [770.216125, 41.0], [799.454773, 196.0], [800.404602, 32.0], [826.260925, 40.0], [883.258972, 40.0], [897.312927, 76.0], [913.254822, 43.0], [961.509094, 999.0], [962.493774, 251.0], [963.5177, 36.0], [991.34137, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 132.0638 Da; putative annotation: N/A; putative formula: C3H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD5-0803-NEG:scan:2051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342324", "EXTRACTSCAN": "20785", "SCANS": "20785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2093000000-11552bc8a050e7e1faec"}, "peaks": [[78.959801, 213.0], [96.975601, 146.0], [138.9823, 64.0], [211.0047, 999.0], [229.013794, 212.0], [361.05069, 415.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 163.9958 Da; putative annotation: N/A; putative formula: C4H4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:6592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342325", "EXTRACTSCAN": "20786", "SCANS": "20786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4790000000-a75f7d3942730fe93263"}, "peaks": [[50.961601, 62.0], [61.8172, 58.0], [61.878799, 53.0], [62.0019, 61.0], [65.248703, 60.0], [66.458099, 65.0], [69.361198, 55.0], [75.806503, 54.0], [80.811302, 62.0], [83.612701, 68.0], [86.070999, 58.0], [87.242996, 59.0], [91.914001, 94.0], [99.631104, 68.0], [110.591202, 70.0], [111.045197, 117.0], [116.912598, 73.0], [117.019302, 108.0], [125.024696, 131.0], [131.067795, 58.0], [132.706696, 67.0], [151.039993, 67.0], [157.4198, 87.0], [160.726105, 60.0], [161.061203, 130.0], [163.040298, 175.0], [177.055298, 164.0], [190.026993, 88.0], [191.035294, 111.0], [200.770004, 72.0], [203.0354, 80.0], [205.050598, 999.0], [206.054199, 126.0], [208.482498, 70.0], [231.029007, 78.0], [234.796204, 63.0], [249.040497, 141.0], [267.10611, 70.0], [285.8284, 71.0], [287.030212, 90.0], [325.056885, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 598.3539 Da; putative annotation: N/A; putative formula: C32H54O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.389000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342326", "EXTRACTSCAN": "20787", "SCANS": "20787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-8911000000-ba1000dde6901728b503"}, "peaks": [[59.012798, 304.0], [60.418201, 169.0], [61.4981, 171.0], [62.022099, 191.0], [62.582001, 174.0], [65.8293, 162.0], [67.3442, 164.0], [67.351196, 161.0], [70.116798, 175.0], [71.013, 445.0], [72.992104, 475.0], [73.213402, 174.0], [73.256401, 177.0], [73.682701, 165.0], [75.007698, 412.0], [82.517899, 217.0], [85.028603, 349.0], [91.942398, 177.0], [98.958199, 171.0], [99.0075, 229.0], [102.955803, 267.0], [103.074997, 226.0], [109.6548, 175.0], [110.235603, 169.0], [112.984802, 508.0], [113.023399, 999.0], [115.4095, 156.0], [131.702805, 165.0], [133.259598, 162.0], [142.667007, 158.0], [143.501694, 188.0], [146.120895, 157.0], [154.678696, 169.0], [160.733704, 179.0], [172.225006, 172.0], [175.0242, 233.0], [175.473999, 184.0], [193.035202, 775.0], [212.582794, 332.0], [234.515503, 159.0], [278.608704, 169.0], [297.895508, 178.0], [304.0755, 199.0], [351.056885, 236.0], [385.234406, 180.0], [419.058289, 219.0], [420.236694, 211.0], [623.669922, 196.0], [623.72583, 226.0], [791.387329, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 390.1474 Da; putative annotation: N/A; putative formula: C17H22N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342327", "EXTRACTSCAN": "20788", "SCANS": "20788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1901000000-33fe3538f2a404ef954b"}, "peaks": [[88.034103, 42.0], [89.025002, 278.0], [101.024696, 101.0], [113.024902, 103.0], [119.035599, 87.0], [143.035706, 41.0], [161.025803, 51.0], [161.046204, 54.0], [173.536697, 999.0], [173.555695, 249.0], [179.057602, 191.0], [180.080002, 104.0], [208.076096, 161.0], [221.083694, 51.0], [300.029114, 80.0], [306.294586, 42.0], [343.122009, 201.0], [372.150604, 44.0], [409.596893, 43.0], [459.916107, 41.0], [515.093384, 48.0], [523.197876, 81.0], [553.211914, 87.0], [626.811523, 45.0], [663.375427, 49.0], [733.262024, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 148.0444 Da; putative annotation: N/A; putative formula: C9H9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342328", "EXTRACTSCAN": "20789", "SCANS": "20789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9720300000-253f838f8da64ceccb35"}, "peaks": [[57.033501, 140.0], [59.012798, 455.0], [65.7966, 117.0], [71.012604, 238.0], [72.992104, 169.0], [73.028397, 457.0], [75.0075, 271.0], [75.428299, 115.0], [78.984596, 171.0], [80.915802, 163.0], [83.049202, 138.0], [85.028397, 297.0], [87.0075, 404.0], [88.346397, 133.0], [89.023102, 158.0], [97.028397, 203.0], [99.007599, 133.0], [99.043999, 251.0], [101.023399, 238.0], [109.028503, 137.0], [111.0439, 204.0], [113.0233, 140.0], [117.018204, 134.0], [123.044403, 244.0], [123.601601, 152.0], [125.059196, 248.0], [127.075302, 137.0], [135.044601, 176.0], [137.059601, 235.0], [139.038803, 190.0], [147.468994, 135.0], [149.060303, 133.0], [151.037003, 135.0], [153.055603, 179.0], [155.034698, 146.0], [165.053696, 200.0], [190.641098, 125.0], [220.058701, 999.0], [303.132202, 149.0], [443.169495, 186.0], [453.176514, 247.0], [457.166992, 223.0], [465.696899, 138.0], [489.191498, 555.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 176.0305 Da; putative annotation: N/A; putative formula: C3H8N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_CX3T2:scan:475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342329", "EXTRACTSCAN": "20790", "SCANS": "20790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1902000000-c84041729a4be1c03852"}, "peaks": [[85.031502, 189.0], [95.012802, 40.0], [99.011803, 82.0], [107.0364, 85.0], [113.0242, 589.0], [117.020401, 89.0], [121.053299, 192.0], [134.025101, 48.0], [164.071503, 999.0], [203.918793, 191.0], [340.105286, 322.0], [340.15921, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 396.2518 Da; putative annotation: N/A; putative formula: C23H40OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342330", "EXTRACTSCAN": "20791", "SCANS": "20791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-9713010000-68fb6ac530371cbc4a5f"}, "peaks": [[57.033798, 219.0], [59.0126, 666.0], [68.994698, 200.0], [69.033798, 214.0], [71.012901, 326.0], [71.049103, 141.0], [72.992104, 364.0], [73.028503, 290.0], [75.007698, 250.0], [83.049004, 181.0], [85.028503, 487.0], [87.007896, 549.0], [87.044098, 178.0], [95.049202, 189.0], [97.028397, 396.0], [97.064697, 135.0], [99.007599, 999.0], [99.044197, 350.0], [109.065002, 162.0], [111.0439, 185.0], [112.984497, 371.0], [113.023399, 394.0], [113.0597, 153.0], [115.039398, 136.0], [121.064598, 168.0], [123.007896, 269.0], [123.043602, 199.0], [125.096901, 142.0], [135.044601, 143.0], [137.096405, 154.0], [141.0186, 866.0], [141.054092, 144.0], [153.017593, 148.0], [153.091202, 277.0], [159.029205, 416.0], [163.038605, 160.0], [163.110703, 140.0], [171.101593, 194.0], [197.081604, 150.0], [217.122604, 161.0], [218.492996, 589.0], [331.249115, 326.0], [377.232513, 416.0], [395.243713, 930.0], [396.249603, 268.0], [397.247009, 136.0], [501.321899, 353.0], [503.338196, 492.0], [504.339111, 186.0], [529.29187, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 177.0426 Da; putative annotation: N/A; putative formula: C9H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342331", "EXTRACTSCAN": "20792", "SCANS": "20792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-5900000000-e57b68c66b84450837ff"}, "peaks": [[62.179501, 34.0], [68.267601, 38.0], [71.0131, 475.0], [85.0289, 76.0], [89.023598, 999.0], [95.013496, 37.0], [101.023499, 402.0], [113.023499, 316.0], [119.033997, 394.0], [143.033798, 114.0], [161.044601, 159.0], [173.544495, 350.0], [179.0392, 45.0], [179.054993, 881.0], [180.057602, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 318.2196 Da; putative annotation: N/A; putative formula: C20H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342332", "EXTRACTSCAN": "20793", "SCANS": "20793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mr-9300010000-dda558074e2980bb3b0e"}, "peaks": [[53.388699, 128.0], [59.012402, 518.0], [59.102901, 123.0], [59.926899, 128.0], [65.020401, 134.0], [67.738602, 132.0], [71.012497, 589.0], [72.956497, 121.0], [72.991699, 299.0], [75.007301, 733.0], [82.208801, 136.0], [85.028198, 999.0], [87.007301, 208.0], [96.6399, 137.0], [98.113098, 128.0], [103.002502, 143.0], [107.091103, 124.0], [110.092697, 162.0], [113.023201, 737.0], [119.904602, 130.0], [138.4039, 140.0], [147.593903, 166.0], [157.987793, 144.0], [198.882004, 130.0], [285.368103, 158.0], [335.222595, 213.0], [502.598999, 144.0], [511.248505, 384.0], [511.302612, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 364.1641 Da; putative annotation: N/A; putative formula: C19H28N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200511_neg_1:scan:1207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342333", "EXTRACTSCAN": "20794", "SCANS": "20794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ls-0982107000-4033b72996afd274e9d5"}, "peaks": [[85.039299, 42.0], [88.038902, 28.0], [93.032997, 30.0], [95.023499, 29.0], [96.0075, 25.0], [99.0186, 25.0], [113.034302, 64.0], [113.070503, 123.0], [119.048798, 106.0], [125.034203, 30.0], [127.049896, 39.0], [128.033905, 68.0], [129.101898, 73.0], [130.061203, 46.0], [130.086197, 38.0], [136.075394, 26.0], [151.086502, 119.0], [155.081299, 99.0], [163.038696, 112.0], [168.113007, 45.0], [169.097107, 94.0], [180.065598, 723.0], [181.096893, 25.0], [186.123795, 221.0], [187.107697, 38.0], [200.139603, 35.0], [209.129105, 154.0], [225.134903, 121.0], [226.155197, 170.0], [249.160706, 97.0], [265.167114, 261.0], [277.164795, 24.0], [283.145691, 29.0], [283.177307, 782.0], [293.150696, 130.0], [295.176392, 39.0], [297.193512, 26.0], [306.182404, 194.0], [313.188507, 55.0], [340.199097, 57.0], [350.172211, 86.0], [363.203491, 109.0], [402.190887, 35.0], [403.235596, 33.0], [407.19339, 70.0], [419.193207, 81.0], [431.23111, 42.0], [617.330811, 558.0], [629.334473, 110.0], [647.341675, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Blood Group B Trisaccharide (delta mass: 35.9783 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200518_neg_1:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342334", "EXTRACTSCAN": "20795", "SCANS": "20795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rb-6901200000-24347d48acf37bffd372"}, "peaks": [[78.917099, 311.0], [80.915199, 89.0], [81.760201, 51.0], [85.028099, 92.0], [85.1819, 47.0], [88.039001, 110.0], [89.022598, 297.0], [92.926498, 131.0], [94.923698, 82.0], [96.007202, 87.0], [96.958504, 999.0], [101.022697, 262.0], [108.055496, 58.0], [110.974197, 526.0], [113.022903, 364.0], [113.0345, 81.0], [114.054703, 108.0], [119.033798, 101.0], [126.0186, 95.0], [127.040802, 49.0], [127.049797, 269.0], [128.033798, 185.0], [130.085907, 100.0], [140.082001, 56.0], [144.076508, 88.0], [145.060196, 124.0], [145.096893, 103.0], [161.044495, 145.0], [163.060501, 67.0], [172.108093, 72.0], [179.054993, 102.0], [184.107407, 78.0], [186.123901, 145.0], [193.070496, 90.0], [212.138397, 75.0], [221.065598, 95.0], [243.092804, 56.0], [313.046509, 71.0], [314.184296, 57.0], [323.782196, 57.0], [325.114197, 200.0], [367.127991, 75.0], [443.222412, 100.0], [485.152008, 123.0], [485.305786, 89.0], [487.170197, 535.0], [487.286804, 66.0], [523.143005, 123.0], [523.26062, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 366.1929 Da; putative annotation: N/A; putative formula: C16H35N2OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:7243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342335", "EXTRACTSCAN": "20796", "SCANS": "20796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9306100000-5a5ecae098637477cb6c"}, "peaks": [[59.013599, 206.0], [71.013702, 248.0], [72.993103, 156.0], [75.008499, 447.0], [85.029297, 300.0], [93.401901, 129.0], [95.014198, 165.0], [95.772202, 119.0], [99.008499, 134.0], [101.0242, 138.0], [105.054199, 113.0], [107.3106, 118.0], [113.024101, 351.0], [118.135498, 117.0], [383.191193, 343.0], [384.196686, 999.0], [424.93811, 147.0], [498.228607, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 348.1218 Da; putative annotation: N/A; putative formula: C19H24O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_C12:scan:622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342336", "EXTRACTSCAN": "20797", "SCANS": "20797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g1-9420000000-f5156bda46733c79c154"}, "peaks": [[55.398998, 191.0], [59.013401, 272.0], [59.2957, 190.0], [63.260899, 205.0], [63.9231, 238.0], [65.012703, 191.0], [71.013496, 777.0], [80.722, 210.0], [89.024399, 999.0], [109.040604, 210.0], [125.024696, 298.0], [147.347702, 275.0], [149.0466, 380.0], [168.043106, 270.0], [192.158096, 248.0], [272.469208, 336.0], [277.486786, 270.0], [293.088715, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 186.0682 Da; putative annotation: N/A; putative formula: C12H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:10072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342337", "EXTRACTSCAN": "20798", "SCANS": "20798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-8759000000-bfa8b762d7f423a6d933"}, "peaks": [[58.190399, 64.0], [59.013199, 198.0], [61.763901, 48.0], [69.228699, 55.0], [70.163696, 50.0], [71.013298, 186.0], [74.588799, 51.0], [78.083504, 50.0], [78.8134, 54.0], [81.989601, 42.0], [85.640099, 47.0], [87.57, 51.0], [89.024101, 485.0], [94.969398, 53.0], [97.127403, 55.0], [101.706703, 51.0], [111.9664, 50.0], [112.4589, 58.0], [113.024399, 99.0], [117.812599, 50.0], [124.731598, 64.0], [132.653595, 58.0], [135.045197, 150.0], [145.029404, 63.0], [149.045395, 139.0], [161.060898, 207.0], [162.064606, 75.0], [169.014008, 80.0], [185.059601, 77.0], [203.071304, 608.0], [204.074402, 69.0], [226.7854, 60.0], [299.990997, 239.0], [300.998413, 347.0], [325.107788, 999.0], [326.111603, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 324.1061 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_45_pellet-9d_1_IR02_NA_158:scan:5925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342338", "EXTRACTSCAN": "20799", "SCANS": "20799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4912021040-d827bd6d27f59bdd7cbe"}, "peaks": [[59.013401, 124.0], [59.609001, 119.0], [71.013496, 260.0], [85.029297, 171.0], [89.024498, 265.0], [101.024399, 182.0], [113.024498, 716.0], [161.0457, 341.0], [179.055801, 638.0], [224.847198, 128.0], [298.798187, 139.0], [323.098114, 219.0], [341.111603, 228.0], [503.161285, 255.0], [564.245422, 200.0], [665.217773, 241.0], [827.271423, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 160.022 Da; putative annotation: N/A; putative formula: C5H9N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_1RM_BESC-13-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run815:scan:1717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342339", "EXTRACTSCAN": "20800", "SCANS": "20800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0719300000-55e535b9793e6c45c8a7"}, "peaks": [[71.013802, 12.0], [83.050102, 17.0], [89.024399, 10.0], [101.024399, 19.0], [111.045197, 29.0], [112.048599, 10.0], [113.024498, 17.0], [121.029602, 138.0], [123.045197, 59.0], [124.048599, 16.0], [125.024597, 11.0], [127.040199, 11.0], [136.016602, 26.0], [137.024506, 18.0], [147.045303, 34.0], [149.060898, 29.0], [151.0401, 281.0], [155.035095, 46.0], [156.038406, 13.0], [157.039597, 13.0], [161.024399, 20.0], [161.0457, 50.0], [161.060806, 14.0], [163.040207, 42.0], [165.055695, 13.0], [202.078796, 145.0], [202.095901, 35.0], [202.100494, 20.0], [308.105591, 11.0], [309.108704, 20.0], [312.100311, 13.0], [323.077515, 21.0], [327.123901, 999.0], [327.143585, 13.0], [423.129791, 37.0], [424.133514, 18.0], [425.135712, 258.0], [443.155487, 89.0], [443.184204, 38.0], [471.139893, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 626.5317 Da; putative annotation: N/A; putative formula: C39H78O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.554000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_1_NEG_C18:scan:12966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342340", "EXTRACTSCAN": "20801", "SCANS": "20801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7l-2394000000-17e97867ee34a84dce46"}, "peaks": [[72.164101, 50.0], [78.958702, 385.0], [96.969498, 128.0], [115.328598, 41.0], [117.055603, 43.0], [148.596298, 43.0], [149.229797, 40.0], [152.995697, 396.0], [153.9039, 44.0], [178.287506, 194.0], [206.027893, 39.0], [223.001099, 171.0], [241.0121, 788.0], [255.232498, 130.0], [259.022308, 69.0], [281.24881, 999.0], [283.265015, 99.0], [297.039612, 72.0], [303.231812, 50.0], [305.249115, 922.0], [331.264099, 124.0], [399.07019, 50.0], [417.241791, 154.0], [579.289612, 52.0], [655.523193, 45.0], [885.55188, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 627.7355 Da; putative annotation: N/A; putative formula: C18H12O-1S13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "886.758000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_2_NEG_C18:scan:13039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342341", "EXTRACTSCAN": "20802", "SCANS": "20802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8c-2192000000-d268b9ab12b0d007ad19"}, "peaks": [[59.013599, 42.0], [78.958801, 571.0], [96.9599, 16.0], [96.969398, 156.0], [134.984695, 16.0], [152.995697, 427.0], [153.9991, 24.0], [178.291702, 13.0], [205.197296, 20.0], [206.198898, 13.0], [223.001602, 196.0], [224.006195, 20.0], [241.012299, 870.0], [242.0159, 137.0], [259.023193, 75.0], [259.243591, 61.0], [260.246887, 42.0], [265.148285, 159.0], [283.264801, 999.0], [283.30191, 17.0], [284.268311, 562.0], [285.272003, 29.0], [297.038788, 80.0], [298.042206, 29.0], [303.233612, 469.0], [304.197388, 14.0], [304.237, 352.0], [305.248901, 108.0], [315.049408, 46.0], [315.411987, 12.0], [316.050903, 14.0], [419.257812, 122.0], [420.261414, 96.0], [440.228088, 10.0], [581.311279, 49.0], [582.316284, 61.0], [600.330383, 14.0], [602.285095, 11.0], [886.55658, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 179.0582 Da; putative annotation: N/A; putative formula: C9H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C5:scan:3993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342342", "EXTRACTSCAN": "20803", "SCANS": "20803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-6900000000-06ebd779f3dc5a50b242"}, "peaks": [[51.853298, 193.0], [53.688099, 152.0], [59.013699, 565.0], [62.0149, 179.0], [63.7938, 153.0], [69.536598, 161.0], [71.013802, 297.0], [72.009102, 404.0], [89.025398, 322.0], [93.035599, 201.0], [94.039001, 282.0], [100.8218, 194.0], [112.560303, 210.0], [114.446999, 185.0], [120.055199, 246.0], [131.056305, 178.0], [163.042007, 278.0], [164.044693, 521.0], [178.332993, 202.0], [180.067596, 891.0], [181.071106, 999.0], [189.712494, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 200.0743 Da; putative annotation: N/A; putative formula: C15H8N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_GA2_01_8450:scan:271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342343", "EXTRACTSCAN": "20804", "SCANS": "20804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0915010000-542882d49c199fef6ae0"}, "peaks": [[112.986099, 219.0], [123.010002, 228.0], [138.028702, 366.0], [143.041702, 264.0], [149.039398, 185.0], [153.0569, 159.0], [163.056595, 313.0], [247.079803, 280.0], [307.104492, 999.0], [444.988098, 118.0], [506.165497, 145.0], [507.177704, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 514.2939 Da; putative annotation: N/A; putative formula: C31H46O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342344", "EXTRACTSCAN": "20805", "SCANS": "20805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pw-9500020000-8643f3ea99bedc304bcb"}, "peaks": [[57.033501, 278.0], [59.012901, 477.0], [68.994499, 101.0], [69.033501, 220.0], [71.012802, 329.0], [71.049004, 92.0], [72.991898, 315.0], [73.028503, 475.0], [75.007401, 98.0], [81.033302, 120.0], [83.012703, 115.0], [83.049004, 183.0], [85.028397, 675.0], [87.007698, 289.0], [87.044098, 236.0], [89.0233, 93.0], [95.012497, 119.0], [95.0494, 112.0], [97.028297, 245.0], [97.0644, 84.0], [99.007797, 735.0], [99.0438, 398.0], [101.023399, 198.0], [109.064796, 164.0], [111.044098, 95.0], [111.080902, 120.0], [112.984398, 233.0], [113.023399, 635.0], [121.064796, 147.0], [123.007599, 99.0], [123.080399, 130.0], [125.059601, 91.0], [129.054993, 114.0], [137.096603, 147.0], [139.075699, 94.0], [141.018295, 999.0], [149.059601, 89.0], [149.096497, 85.0], [159.029404, 136.0], [177.128296, 152.0], [217.675797, 420.0], [253.143799, 99.0], [489.322113, 278.0], [531.297791, 402.0], [532.299377, 187.0], [533.311279, 611.0], [534.317383, 116.0], [675.340088, 111.0], [691.335815, 94.0], [691.456177, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 84.1517 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:1864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342345", "EXTRACTSCAN": "20806", "SCANS": "20806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0590000000-9e3294d0e3b388784fdb"}, "peaks": [[185.061401, 675.0], [197.130707, 26.0], [225.094696, 24.0], [233.170898, 31.0], [251.199493, 999.0], [269.152405, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 188.1055 Da; putative annotation: N/A; putative formula: C10H20O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096954_n:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342346", "EXTRACTSCAN": "20807", "SCANS": "20807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-2910000000-ec4359d786207ee5b95a"}, "peaks": [[50.1745, 14.0], [53.353901, 15.0], [59.012402, 229.0], [60.904598, 14.0], [62.6968, 15.0], [71.012497, 124.0], [71.048203, 16.0], [72.991501, 69.0], [83.048698, 117.0], [85.027702, 28.0], [85.476501, 16.0], [87.007401, 100.0], [89.023003, 251.0], [96.968399, 16.0], [99.079803, 88.0], [101.022903, 94.0], [113.023201, 98.0], [119.033699, 133.0], [125.095802, 537.0], [126.276497, 17.0], [142.167206, 17.0], [143.033707, 31.0], [143.106506, 999.0], [161.023102, 54.0], [161.044098, 28.0], [169.085907, 558.0], [179.055603, 121.0], [186.938705, 23.0], [187.096802, 914.0], [189.073898, 22.0], [189.091202, 466.0], [194.925003, 20.0], [211.060501, 34.0], [259.060303, 21.0], [293.084015, 18.0], [295.133789, 730.0], [301.071198, 50.0], [317.116394, 25.0], [525.039917, 23.0], [650.916626, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 312.2305 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:4658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342347", "EXTRACTSCAN": "20808", "SCANS": "20808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g6r-9514213000-ee609cc0eec3d3165063"}, "peaks": [[54.8013, 161.0], [59.0126, 209.0], [69.982201, 437.0], [69.986504, 490.0], [71.012497, 547.0], [73.028099, 217.0], [96.7817, 213.0], [101.023201, 193.0], [113.022903, 183.0], [116.0877, 166.0], [136.089005, 157.0], [151.134995, 157.0], [171.101105, 457.0], [202.026306, 160.0], [246.238602, 173.0], [280.861206, 158.0], [329.234711, 923.0], [352.975006, 197.0], [431.263397, 201.0], [473.270508, 176.0], [491.2836, 259.0], [533.294922, 271.0], [653.33667, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of sucrose CollisionEnergy:102040 (delta mass: 410.3023 Da; putative annotation: N/A; putative formula: C21H34N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D10_Hand_swab_Tomato:scan:3629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342348", "EXTRACTSCAN": "20809", "SCANS": "20809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fxt-2901100000-df4ad05eb2cad371359c"}, "peaks": [[51.389599, 12.0], [59.013302, 118.0], [69.751198, 12.0], [70.598801, 11.0], [71.013199, 246.0], [73.029198, 14.0], [83.013702, 159.0], [85.028801, 72.0], [87.0084, 183.0], [89.0242, 176.0], [94.4189, 14.0], [95.013397, 25.0], [97.029404, 18.0], [97.950699, 11.0], [100.9608, 22.0], [101.024597, 141.0], [101.061096, 820.0], [104.035301, 14.0], [104.673401, 14.0], [112.985901, 30.0], [113.024696, 335.0], [115.040001, 16.0], [115.076302, 950.0], [119.034897, 76.0], [125.0242, 29.0], [125.097198, 49.0], [129.0186, 18.0], [129.0923, 52.0], [134.231094, 14.0], [143.035004, 166.0], [143.070801, 12.0], [161.045303, 85.0], [179.055405, 78.0], [187.098099, 19.0], [187.774704, 12.0], [199.170807, 999.0], [213.187393, 54.0], [305.088196, 26.0], [323.100006, 338.0], [341.111389, 362.0], [386.293213, 13.0], [407.158386, 78.0], [421.17099, 61.0], [425.168304, 312.0], [439.184387, 289.0], [445.849915, 12.0], [505.267303, 25.0], [523.272827, 84.0], [607.328125, 13.0], [621.351074, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 616.2224 Da; putative annotation: N/A; putative formula: C46H32S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_56:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342349", "EXTRACTSCAN": "20810", "SCANS": "20810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022j-7900000000-86ed7165b938584ac10a"}, "peaks": [[59.013699, 151.0], [72.806702, 116.0], [72.992798, 442.0], [73.029198, 654.0], [82.232697, 115.0], [83.014099, 117.0], [85.029099, 626.0], [96.921097, 114.0], [101.024399, 224.0], [113.024101, 999.0], [131.034897, 525.0], [146.450195, 200.0], [146.460693, 182.0], [146.481796, 187.0], [146.491898, 171.0], [157.013199, 118.0], [175.024597, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 428.3644 Da; putative annotation: N/A; putative formula: C29H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:2803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342350", "EXTRACTSCAN": "20811", "SCANS": "20811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01po-4901000000-8d738d4ee729cc204f0e"}, "peaks": [[59.012299, 212.0], [72.9916, 398.0], [80.901604, 136.0], [83.085403, 146.0], [85.027802, 168.0], [89.479797, 131.0], [93.789803, 141.0], [112.983597, 168.0], [113.022697, 507.0], [129.143799, 173.0], [131.034103, 278.0], [154.057999, 147.0], [184.246307, 232.0], [193.034698, 999.0], [227.846802, 161.0], [344.796295, 158.0], [369.284698, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 370.1099 Da; putative annotation: N/A; putative formula: C18H18N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_11:scan:1430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342351", "EXTRACTSCAN": "20812", "SCANS": "20812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114l-0303490700-671a7b4bc99169e45fb9"}, "peaks": [[161.041504, 859.0], [161.043503, 651.0], [161.045593, 935.0], [161.768204, 288.0], [179.050003, 627.0], [341.104614, 775.0], [341.107605, 747.0], [341.110504, 579.0], [341.110504, 651.0], [383.111603, 472.0], [423.205505, 667.0], [425.113098, 835.0], [425.132812, 392.0], [425.4375, 308.0], [426.450714, 436.0], [443.130402, 492.0], [443.137085, 703.0], [444.137695, 655.0], [503.153503, 979.0], [503.157104, 999.0], [503.160614, 324.0], [503.160614, 488.0], [503.164215, 727.0], [504.715698, 360.0], [505.161896, 807.0], [545.17218, 436.0], [545.17218, 883.0], [545.175903, 296.0], [545.175903, 551.0], [546.174316, 400.0], [548.67981, 280.0], [587.172913, 368.0], [587.176697, 432.0], [587.180603, 539.0], [587.184387, 300.0], [666.202515, 296.0], [707.186523, 476.0], [707.207581, 531.0], [707.211792, 496.0], [707.216003, 384.0], [707.216003, 859.0], [707.220276, 535.0], [707.224487, 643.0], [707.23291, 567.0], [708.217773, 651.0], [749.215576, 627.0], [749.224304, 551.0], [749.228577, 444.0], [749.228577, 452.0], [749.237305, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 282.11 Da; putative annotation: Salidroside; putative formula: C14H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342352", "EXTRACTSCAN": "20813", "SCANS": "20813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-2910000000-12fc714dd7329997b8e3"}, "peaks": [[59.009998, 191.0], [61.985199, 82.0], [71.013, 191.0], [73.0298, 95.0], [83.012703, 82.0], [89.025803, 286.0], [97.026703, 95.0], [99.047203, 82.0], [99.926102, 82.0], [101.024902, 577.0], [101.925201, 82.0], [102.702797, 82.0], [103.0877, 82.0], [113.017502, 82.0], [115.035896, 95.0], [116.927803, 82.0], [117.922203, 82.0], [119.031303, 191.0], [141.019104, 82.0], [142.603897, 82.0], [143.033905, 286.0], [149.044006, 95.0], [150.705994, 82.0], [157.093704, 82.0], [159.026596, 82.0], [160.552597, 95.0], [160.873306, 82.0], [161.042694, 840.0], [161.631805, 82.0], [178.506195, 82.0], [179.049301, 999.0], [205.048294, 82.0], [208.995407, 82.0], [221.068604, 82.0], [239.921799, 82.0], [252.957199, 82.0], [263.076813, 82.0], [276.973389, 82.0], [280.984985, 82.0], [281.100494, 82.0], [286.979095, 82.0], [341.023895, 82.0], [365.1008, 95.0], [379.072205, 95.0], [401.013397, 82.0], [401.252686, 82.0], [402.097687, 82.0], [425.062805, 82.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 328.1162 Da; putative annotation: Aucubin; putative formula: C15H20O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E2:scan:839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342353", "EXTRACTSCAN": "20814", "SCANS": "20814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1901000000-04fd8d322d11f09c13bb"}, "peaks": [[59.0131, 93.0], [61.312199, 97.0], [61.5947, 92.0], [67.600502, 83.0], [69.063904, 95.0], [71.013199, 169.0], [71.351303, 88.0], [81.265404, 95.0], [113.024597, 109.0], [116.954201, 106.0], [121.029198, 99.0], [138.032501, 120.0], [149.537506, 107.0], [150.032104, 211.0], [153.055893, 388.0], [165.055695, 246.0], [168.042999, 184.0], [177.074997, 106.0], [181.014801, 174.0], [181.0513, 119.0], [182.022705, 288.0], [183.030396, 160.0], [183.066498, 986.0], [197.045807, 999.0], [274.009491, 99.0], [297.662415, 96.0], [303.118713, 100.0], [326.065002, 164.0], [341.088989, 296.0], [482.102509, 121.0], [525.155701, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 394.1115 Da; putative annotation: N/A; putative formula: C21H14N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342354", "EXTRACTSCAN": "20815", "SCANS": "20815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9621120000-458cba6c4cc5665c0dfa"}, "peaks": [[51.883099, 142.0], [59.012901, 585.0], [64.213402, 160.0], [71.012901, 443.0], [73.489098, 162.0], [87.007698, 999.0], [89.023697, 329.0], [90.727097, 201.0], [105.018501, 434.0], [113.023804, 453.0], [113.314796, 167.0], [128.034897, 543.0], [131.034302, 543.0], [245.066696, 307.0], [263.075806, 378.0], [307.102386, 636.0], [439.142395, 234.0], [444.550201, 173.0], [525.135315, 182.0], [543.156799, 727.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 96.0151 Da; putative annotation: N/A; putative formula: C4H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342355", "EXTRACTSCAN": "20816", "SCANS": "20816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btl-8932000000-f6ddcacf0f8689211456"}, "peaks": [[59.013802, 287.0], [71.013901, 316.0], [72.993202, 130.0], [73.029602, 220.0], [75.008797, 85.0], [78.959198, 160.0], [80.965302, 191.0], [83.013901, 117.0], [85.029602, 333.0], [86.024902, 174.0], [87.008904, 584.0], [89.024498, 135.0], [96.960197, 406.0], [96.969704, 107.0], [97.029701, 110.0], [98.024803, 263.0], [99.008904, 135.0], [99.045197, 98.0], [100.040497, 80.0], [101.024498, 226.0], [109.029503, 127.0], [111.008904, 142.0], [111.045197, 90.0], [112.040497, 76.0], [113.024498, 298.0], [125.024597, 108.0], [127.040001, 131.0], [128.035507, 368.0], [129.019501, 230.0], [129.055893, 115.0], [141.056, 84.0], [143.035202, 205.0], [149.072296, 247.0], [150.056396, 84.0], [161.046097, 81.0], [167.082901, 434.0], [176.108398, 108.0], [193.062195, 946.0], [211.0728, 382.0], [216.0755, 118.0], [219.077698, 81.0], [219.114197, 181.0], [220.098099, 74.0], [257.060608, 147.0], [263.104187, 352.0], [263.140106, 79.0], [275.071289, 82.0], [307.065704, 191.0], [307.096985, 999.0], [307.139709, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 159.0321 Da; putative annotation: N/A; putative formula: C9H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342356", "EXTRACTSCAN": "20817", "SCANS": "20817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-8952000000-b45986db5791030200bd"}, "peaks": [[59.012699, 444.0], [61.987301, 139.0], [71.012703, 263.0], [72.992104, 162.0], [74.023598, 125.0], [87.007599, 468.0], [88.0392, 363.0], [89.0233, 433.0], [90.026802, 95.0], [101.023003, 176.0], [112.038696, 139.0], [113.023697, 150.0], [114.838402, 98.0], [115.003197, 102.0], [119.033897, 196.0], [127.0504, 111.0], [128.0345, 423.0], [130.085999, 130.0], [154.061798, 122.0], [164.070496, 160.0], [165.074493, 129.0], [176.0383, 505.0], [176.052505, 89.0], [179.313904, 88.0], [186.066299, 136.0], [206.082001, 999.0], [250.072998, 491.0], [272.473511, 101.0], [284.497314, 95.0], [294.096802, 115.0], [310.319702, 84.0], [310.368103, 81.0], [331.334015, 89.0], [338.09079, 299.0], [338.1492, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 129.044 Da; putative annotation: N/A; putative formula: C6H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-72_NEG:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342357", "EXTRACTSCAN": "20818", "SCANS": "20818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0739200000-e6d85e3acc67bc62b70e"}, "peaks": [[118.270103, 41.0], [123.236099, 47.0], [124.277397, 41.0], [126.680199, 55.0], [132.239395, 45.0], [143.034897, 80.0], [149.157104, 40.0], [161.045502, 417.0], [179.056396, 323.0], [192.364395, 50.0], [221.066101, 225.0], [221.360397, 42.0], [263.079315, 139.0], [281.088806, 123.0], [282.757599, 49.0], [313.907288, 42.0], [314.928192, 47.0], [323.103485, 52.0], [340.987701, 109.0], [341.079315, 97.0], [341.109314, 999.0], [382.96759, 43.0], [419.954407, 43.0], [427.121399, 125.0], [452.08551, 96.0], [453.098785, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ACETAMIDE (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:2496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342358", "EXTRACTSCAN": "20819", "SCANS": "20819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0920000000-1d6899a0dd810e35839c"}, "peaks": [[155.106903, 17.0], [157.086197, 60.0], [171.054901, 60.0], [173.070007, 999.0], [174.072906, 23.0], [190.036697, 49.0], [199.049698, 119.0], [217.061096, 326.0], [217.106705, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 352.1648 Da; putative annotation: N/A; putative formula: C18H20N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342359", "EXTRACTSCAN": "20820", "SCANS": "20820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7920500000-44563ba215a10fa0306a"}, "peaks": [[53.249199, 16.0], [53.251999, 43.0], [55.018101, 11.0], [57.033901, 19.0], [59.0103, 12.0], [59.013302, 314.0], [69.033897, 27.0], [71.013397, 151.0], [72.992599, 28.0], [73.029099, 201.0], [81.034203, 11.0], [83.049896, 12.0], [85.029297, 112.0], [86.000702, 60.0], [87.008499, 165.0], [87.044899, 66.0], [89.0242, 55.0], [99.008698, 20.0], [99.045097, 16.0], [101.0243, 78.0], [103.039902, 72.0], [113.024498, 24.0], [115.0401, 180.0], [119.034897, 38.0], [127.040001, 80.0], [131.035004, 230.0], [143.034897, 251.0], [145.050507, 123.0], [163.061096, 266.0], [169.123398, 184.0], [205.071594, 390.0], [247.082596, 72.0], [479.249115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 453.1065 Da; putative annotation: N/A; putative formula: C26H20N3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep3:scan:2331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342360", "EXTRACTSCAN": "20821", "SCANS": "20821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6603000090-613e0afe9ae403d99e59"}, "peaks": [[59.013699, 60.0], [64.597397, 12.0], [71.013901, 121.0], [72.993202, 104.0], [73.029503, 17.0], [75.008904, 101.0], [83.013802, 12.0], [85.029602, 100.0], [87.008598, 21.0], [89.024399, 32.0], [95.013702, 25.0], [99.008797, 64.0], [101.0243, 22.0], [103.003899, 37.0], [113.024498, 280.0], [113.032303, 16.0], [114.027603, 34.0], [115.003502, 17.0], [117.019203, 20.0], [131.034805, 30.0], [133.014496, 11.0], [157.014297, 16.0], [175.024902, 66.0], [176.028702, 11.0], [193.035507, 161.0], [194.038803, 27.0], [235.046402, 11.0], [289.056213, 15.0], [351.057007, 251.0], [352.060211, 100.0], [760.39679, 13.0], [822.399902, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 100.0526 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342361", "EXTRACTSCAN": "20822", "SCANS": "20822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9570000000-e4f9e27586bd6ac556ac"}, "peaks": [[59.013, 400.0], [63.582802, 79.0], [71.012901, 335.0], [73.028503, 350.0], [75.007698, 105.0], [77.6231, 103.0], [83.012901, 106.0], [83.048798, 110.0], [85.028503, 281.0], [87.007698, 144.0], [87.0439, 133.0], [89.023399, 174.0], [93.033203, 94.0], [95.049103, 86.0], [97.028503, 110.0], [99.044197, 293.0], [101.023399, 244.0], [101.060303, 94.0], [102.869102, 87.0], [108.6605, 97.0], [108.688698, 82.0], [111.044403, 133.0], [113.024399, 99.0], [115.039497, 113.0], [127.039803, 461.0], [129.0186, 162.0], [143.070801, 106.0], [145.050705, 138.0], [170.272598, 104.0], [205.099503, 101.0], [220.820206, 308.0], [220.845993, 132.0], [231.086502, 226.0], [248.943207, 91.0], [248.972794, 398.0], [249.097595, 999.0], [249.123795, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 82.0058 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342362", "EXTRACTSCAN": "20823", "SCANS": "20823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9310000000-19f90ef0471bb88e71ec"}, "peaks": [[56.212898, 109.0], [57.033798, 113.0], [58.719101, 95.0], [59.012901, 250.0], [71.012802, 326.0], [72.992203, 253.0], [73.028503, 96.0], [75.007797, 240.0], [79.730698, 99.0], [81.034203, 128.0], [85.028503, 362.0], [87.007797, 285.0], [89.023399, 999.0], [89.164902, 102.0], [95.012703, 125.0], [95.667999, 92.0], [96.959, 108.0], [97.0289, 181.0], [99.007698, 245.0], [99.044197, 207.0], [101.0233, 124.0], [111.043999, 119.0], [113.023399, 621.0], [123.504204, 99.0], [131.033295, 99.0], [143.035706, 136.0], [157.049698, 135.0], [158.305496, 104.0], [164.834702, 129.0], [220.589096, 540.0], [273.802185, 119.0], [290.123199, 113.0], [312.400513, 106.0], [367.122101, 202.0], [425.124115, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 109.9983 Da; putative annotation: N/A; putative formula: CH-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF41_NEG:scan:692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342363", "EXTRACTSCAN": "20824", "SCANS": "20824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4920000000-fba946e75986c0c1b28d"}, "peaks": [[51.702599, 76.0], [51.879902, 72.0], [58.684299, 66.0], [61.488899, 68.0], [77.316704, 72.0], [87.008102, 417.0], [103.824402, 82.0], [132.044998, 77.0], [134.059998, 273.0], [145.414001, 70.0], [176.822601, 86.0], [178.049698, 999.0], [199.367599, 70.0], [200.031693, 102.0], [211.086395, 64.0], [217.154694, 66.0], [224.624298, 81.0], [229.032898, 79.0], [288.048401, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 314.1185 Da; putative annotation: N/A; putative formula: C17H19N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:1909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342364", "EXTRACTSCAN": "20825", "SCANS": "20825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-6981200000-5aa5d7d8dd6bfed8480b"}, "peaks": [[71.012398, 545.0], [73.028099, 67.0], [78.957703, 294.0], [85.028297, 569.0], [87.007599, 194.0], [89.023201, 999.0], [99.007599, 111.0], [99.043701, 197.0], [101.0233, 767.0], [103.038597, 104.0], [110.9841, 259.0], [112.984497, 75.0], [113.0233, 357.0], [119.033798, 106.0], [131.0336, 97.0], [135.080505, 64.0], [137.023193, 195.0], [143.033493, 179.0], [161.044205, 222.0], [163.060699, 71.0], [167.010803, 595.0], [171.101898, 373.0], [185.020798, 235.0], [185.116699, 95.0], [197.117599, 312.0], [201.112701, 58.0], [205.070694, 206.0], [209.118195, 870.0], [210.120804, 218.0], [211.133804, 568.0], [212.136002, 64.0], [223.133408, 441.0], [227.128906, 153.0], [237.1483, 328.0], [253.092102, 84.0], [255.232697, 232.0], [256.236115, 173.0], [283.060394, 290.0], [284.065491, 94.0], [287.22049, 92.0], [288.169586, 78.0], [290.177399, 75.0], [305.175903, 80.0], [327.217285, 488.0], [431.265503, 211.0], [432.269409, 98.0], [449.275513, 512.0], [450.279205, 234.0], [491.284485, 97.0], [493.300507, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 536.2277 Da; putative annotation: N/A; putative formula: C29H44OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B0:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342365", "EXTRACTSCAN": "20826", "SCANS": "20826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-9840000300-b732f82347675eca995d"}, "peaks": [[58.457802, 105.0], [59.014099, 313.0], [59.9524, 116.0], [62.842499, 110.0], [71.014297, 335.0], [72.993301, 251.0], [73.0299, 196.0], [79.4207, 104.0], [85.0299, 306.0], [87.009399, 269.0], [87.870903, 115.0], [89.024902, 149.0], [97.0298, 193.0], [99.009399, 217.0], [99.0457, 115.0], [100.040901, 155.0], [101.024803, 338.0], [113.025101, 848.0], [125.0261, 134.0], [126.056503, 155.0], [127.0401, 170.0], [131.035202, 159.0], [142.051895, 195.0], [143.035797, 286.0], [155.364105, 102.0], [161.045898, 348.0], [221.066299, 136.0], [235.083405, 684.0], [277.093597, 378.0], [285.027313, 120.0], [397.134613, 297.0], [473.888611, 114.0], [625.477478, 111.0], [697.272827, 132.0], [715.268616, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 112.0526 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C4_Mango_Mango1:scan:91", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342366", "EXTRACTSCAN": "20827", "SCANS": "20827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-7920000000-43157fe9b466f375ad0b"}, "peaks": [[57.033798, 79.0], [59.0131, 458.0], [69.033897, 32.0], [71.013496, 67.0], [71.049896, 36.0], [72.9925, 121.0], [73.029198, 40.0], [81.034401, 34.0], [83.013397, 37.0], [83.050102, 63.0], [85.0289, 51.0], [85.0653, 48.0], [87.008301, 49.0], [87.044403, 51.0], [89.0242, 999.0], [95.050301, 111.0], [97.029404, 25.0], [97.065697, 95.0], [99.008301, 27.0], [99.0448, 81.0], [101.0243, 69.0], [109.066002, 32.0], [111.045197, 94.0], [111.081703, 220.0], [113.024597, 38.0], [113.061096, 133.0], [114.901901, 25.0], [115.0214, 45.0], [115.0401, 56.0], [121.0662, 51.0], [129.056107, 168.0], [129.1035, 90.0], [130.087494, 30.0], [133.013794, 40.0], [133.050095, 47.0], [139.039993, 106.0], [139.075897, 466.0], [141.055405, 98.0], [155.071198, 42.0], [157.051605, 65.0], [157.086899, 689.0], [159.077499, 26.0], [172.976395, 159.0], [183.029205, 46.0], [183.067001, 133.0], [200.973404, 36.0], [201.042496, 96.0], [201.059006, 84.0], [201.077393, 734.0], [201.112503, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 302.2646 Da; putative annotation: N/A; putative formula: C15H34N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:1607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342367", "EXTRACTSCAN": "20828", "SCANS": "20828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9200100000-87a7262a0973f1cd9e5d"}, "peaks": [[57.033501, 170.0], [57.033901, 238.0], [57.034302, 202.0], [59.012798, 125.0], [59.013199, 161.0], [59.013699, 126.0], [71.012299, 270.0], [71.012901, 478.0], [71.013397, 650.0], [71.014, 533.0], [71.014603, 315.0], [72.991501, 152.0], [72.991997, 297.0], [72.992599, 444.0], [72.993202, 415.0], [72.993797, 256.0], [75.006897, 295.0], [75.007599, 623.0], [75.008202, 975.0], [75.008797, 999.0], [75.009399, 646.0], [75.010002, 311.0], [85.027702, 250.0], [85.028503, 490.0], [85.029198, 735.0], [85.0299, 698.0], [85.030701, 434.0], [85.031403, 189.0], [99.008904, 130.0], [107.049698, 198.0], [107.050697, 202.0], [107.051804, 128.0], [113.021698, 165.0], [113.022903, 342.0], [113.024002, 529.0], [113.0252, 522.0], [113.026299, 330.0], [113.027397, 151.0], [187.005402, 134.0], [187.007797, 149.0], [193.030807, 137.0], [193.033295, 227.0], [193.035904, 258.0], [193.038406, 180.0], [495.269501, 130.0], [495.279999, 291.0], [495.290405, 465.0], [495.300903, 483.0], [495.311401, 316.0], [495.321808, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 134.037 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_092:scan:1505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342368", "EXTRACTSCAN": "20829", "SCANS": "20829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-7900000000-f8c1c136facc572f2f95"}, "peaks": [[57.033699, 666.0], [59.012798, 925.0], [69.033897, 402.0], [71.0131, 368.0], [72.991898, 911.0], [73.029099, 483.0], [85.028503, 396.0], [87.007202, 359.0], [95.049698, 370.0], [97.028503, 331.0], [107.049698, 370.0], [111.043701, 529.0], [112.039398, 381.0], [121.064201, 389.0], [123.079903, 454.0], [135.080399, 656.0], [139.076797, 407.0], [151.042999, 291.0], [151.0737, 341.0], [151.111206, 388.0], [159.078995, 423.0], [165.055603, 352.0], [177.091003, 999.0], [195.104507, 339.0], [203.107895, 297.0], [283.100494, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 555.1794 Da; putative annotation: N/A; putative formula: C34H25N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342369", "EXTRACTSCAN": "20830", "SCANS": "20830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-2970010000-3339f2d0876e8f45fac5"}, "peaks": [[59.0135, 114.0], [63.358601, 11.0], [71.013603, 59.0], [73.029404, 25.0], [83.013702, 13.0], [89.0243, 218.0], [97.029198, 19.0], [100.040298, 124.0], [101.0243, 183.0], [103.0401, 36.0], [113.0243, 15.0], [119.034897, 234.0], [127.039902, 16.0], [137.024796, 14.0], [142.050705, 38.0], [143.035095, 20.0], [145.050598, 54.0], [160.061493, 59.0], [161.046097, 49.0], [163.061096, 500.0], [171.946793, 15.0], [185.045807, 21.0], [202.072403, 21.0], [220.082596, 122.0], [247.082199, 999.0], [248.078598, 11.0], [270.165985, 11.0], [273.976715, 16.0], [307.104401, 57.0], [334.001007, 17.0], [367.125, 31.0], [394.022705, 45.0], [412.032593, 15.0], [454.043213, 28.0], [570.203186, 229.0], [612.215881, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 186.1414 Da; putative annotation: N/A; putative formula: C14H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_093:scan:3680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342370", "EXTRACTSCAN": "20831", "SCANS": "20831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9221000000-b710f714a4cc043dedad"}, "peaks": [[57.033401, 598.0], [59.012798, 999.0], [64.798103, 191.0], [71.012497, 212.0], [71.048401, 188.0], [72.991997, 326.0], [73.028198, 316.0], [83.311699, 173.0], [85.028297, 249.0], [87.007301, 359.0], [97.063797, 229.0], [123.081001, 216.0], [135.080902, 278.0], [149.132507, 203.0], [163.110794, 199.0], [169.998993, 224.0], [203.142395, 252.0], [219.416107, 248.0], [230.748306, 192.0], [273.185699, 270.0], [335.190613, 252.0], [379.18161, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 523.1844 Da; putative annotation: N/A; putative formula: C21H37N3O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF84_NEG:scan:4196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342371", "EXTRACTSCAN": "20832", "SCANS": "20832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-ee5e856c2c6cc256202c"}, "peaks": [[51.8522, 13.0], [56.949902, 13.0], [69.033997, 16.0], [71.013298, 267.0], [72.016502, 33.0], [73.028999, 267.0], [74.032204, 17.0], [79.2342, 13.0], [81.033897, 27.0], [83.013298, 134.0], [84.016502, 38.0], [85.0289, 31.0], [87.007896, 49.0], [89.023903, 299.0], [90.0271, 57.0], [95.0131, 30.0], [97.0289, 420.0], [98.032303, 116.0], [99.044601, 18.0], [101.023804, 716.0], [102.027199, 139.0], [113.023697, 198.0], [113.757698, 13.0], [114.027, 46.0], [115.039299, 67.0], [116.042801, 20.0], [119.034302, 66.0], [125.023598, 33.0], [126.026901, 18.0], [131.033997, 43.0], [133.050003, 24.0], [136.854904, 13.0], [143.034103, 175.0], [144.037598, 63.0], [147.014206, 12.0], [157.224304, 16.0], [161.044693, 999.0], [162.048096, 336.0], [173.471603, 14.0], [177.389297, 14.0], [179.055099, 387.0], [180.058502, 124.0], [221.065704, 19.0], [222.069595, 20.0], [228.348495, 14.0], [260.929901, 13.0], [341.107513, 21.0], [342.110992, 31.0], [471.647491, 12.0], [671.507385, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 181.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:10988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342372", "EXTRACTSCAN": "20833", "SCANS": "20833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-1906000000-c600022e193b05187b44"}, "peaks": [[59.014301, 81.0], [71.014999, 63.0], [72.994202, 45.0], [85.029701, 118.0], [87.0103, 38.0], [89.024597, 45.0], [95.0149, 45.0], [99.0084, 55.0], [103.004204, 102.0], [113.0242, 385.0], [114.027802, 90.0], [117.020798, 41.0], [130.065903, 111.0], [131.036194, 99.0], [133.014893, 47.0], [157.014008, 56.0], [158.061493, 29.0], [174.056396, 443.0], [175.026505, 427.0], [175.059906, 177.0], [176.029297, 120.0], [177.032104, 35.0], [192.418198, 45.0], [193.036407, 999.0], [194.039703, 566.0], [195.040802, 187.0], [200.071198, 28.0], [211.096893, 66.0], [212.005798, 201.0], [217.047501, 57.0], [279.069214, 30.0], [309.972198, 39.0], [325.095612, 46.0], [350.088196, 679.0], [351.091705, 931.0], [352.095612, 242.0], [353.039001, 78.0], [357.121002, 46.0], [357.139404, 46.0], [359.045288, 39.0], [359.132904, 90.0], [361.149414, 226.0], [365.189514, 60.0], [366.076294, 28.0], [367.086212, 59.0], [369.188904, 34.0], [371.137085, 81.0], [372.071014, 162.0], [373.075897, 57.0], [374.224213, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1218.6021 Da; putative annotation: N/A; putative formula: C72H86N2O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1381.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342373", "EXTRACTSCAN": "20834", "SCANS": "20834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9500100000-ab6bfbf2d3ef4ee828eb"}, "peaks": [[53.783798, 65.0], [54.098701, 60.0], [59.012402, 895.0], [62.706402, 89.0], [65.138397, 72.0], [66.745201, 70.0], [71.012299, 724.0], [72.778999, 65.0], [73.028, 189.0], [75.814102, 68.0], [85.028297, 212.0], [87.007698, 114.0], [89.023003, 999.0], [92.094597, 71.0], [99.955498, 83.0], [100.278198, 83.0], [101.023003, 759.0], [109.027802, 94.0], [113.023102, 279.0], [119.033501, 212.0], [125.023003, 110.0], [127.038803, 270.0], [131.033401, 153.0], [143.033905, 147.0], [145.049301, 210.0], [161.045105, 93.0], [281.421509, 94.0], [423.327209, 197.0], [448.43399, 88.0], [471.349915, 375.0], [592.844116, 87.0], [603.391907, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 158.022 Da; putative annotation: N/A; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_98NEG:scan:2296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342374", "EXTRACTSCAN": "20835", "SCANS": "20835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-9703000000-c50a16e8fe0a4e3bc56f"}, "peaks": [[56.944099, 140.0], [56.985802, 133.0], [69.190399, 129.0], [71.014099, 373.0], [72.993202, 136.0], [73.0298, 137.0], [83.923103, 125.0], [85.029999, 792.0], [87.009102, 369.0], [87.0457, 629.0], [87.144501, 121.0], [89.4562, 106.0], [94.896698, 145.0], [95.014297, 242.0], [99.009201, 322.0], [100.656502, 133.0], [101.024902, 229.0], [113.025101, 951.0], [115.040901, 666.0], [117.019897, 128.0], [125.0252, 171.0], [139.855606, 122.0], [143.035797, 439.0], [155.108307, 137.0], [156.003403, 145.0], [237.885696, 130.0], [277.0578, 158.0], [309.656189, 146.0], [313.150513, 144.0], [316.4823, 135.0], [319.069489, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 121.0533 Da; putative annotation: N/A; putative formula: C7H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:1994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342375", "EXTRACTSCAN": "20836", "SCANS": "20836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600000000-5ca9373e2dd521bdf8dc"}, "peaks": [[51.8535, 92.0], [59.012501, 462.0], [65.947502, 87.0], [71.012398, 301.0], [72.991699, 105.0], [75.007202, 140.0], [84.074799, 99.0], [85.028, 605.0], [87.007401, 158.0], [89.023201, 175.0], [95.012398, 136.0], [96.958603, 425.0], [99.0075, 256.0], [110.407402, 98.0], [113.022903, 319.0], [115.982002, 95.0], [116.8722, 99.0], [119.236702, 108.0], [123.030998, 275.0], [138.054901, 999.0], [138.585007, 111.0], [150.055801, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 234.039 Da; putative annotation: N/A; putative formula: C9H6N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:5034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342376", "EXTRACTSCAN": "20837", "SCANS": "20837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0qcb-9810000000-7deaaa6a4617c0b4b171"}, "peaks": [[44.996799, 285.0], [59.012501, 999.0], [71.009903, 666.0], [72.8106, 285.0], [73.028999, 333.0], [81.0289, 333.0], [83.006699, 333.0], [89.021004, 666.0], [97.028702, 999.0], [101.021202, 666.0], [113.024101, 285.0], [115.032097, 333.0], [119.035004, 666.0], [125.024002, 333.0], [129.013794, 285.0], [132.027405, 285.0], [143.031403, 333.0], [144.114105, 285.0], [149.055206, 285.0], [161.043594, 333.0], [179.057907, 666.0], [221.065704, 285.0], [243.050598, 285.0], [250.147903, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10-Hydroxy-1-(2-methylpropylidene)-4-propan-2-yl-4H-pyrazino[2,1-b]quinazoline-3,6-dione (delta mass: 349.1282 Da; putative annotation: N/A; putative formula: C17H23N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G10_GG10_01_8346:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342377", "EXTRACTSCAN": "20838", "SCANS": "20838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0029000000-f77449e9327f69b42c37"}, "peaks": [[161.036896, 58.0], [186.0289, 10.0], [224.081299, 12.0], [240.0401, 35.0], [242.099594, 18.0], [254.0905, 12.0], [255.067902, 12.0], [260.030792, 16.0], [268.069794, 74.0], [269.082001, 24.0], [271.094788, 13.0], [282.088806, 62.0], [283.045898, 14.0], [283.100891, 52.0], [308.134796, 13.0], [311.125092, 26.0], [326.151611, 999.0], [327.162689, 16.0], [675.284973, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 344.1484 Da; putative annotation: N/A; putative formula: C17H20N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:7582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342378", "EXTRACTSCAN": "20839", "SCANS": "20839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0901000000-13d52b0d25d06fc5ca27"}, "peaks": [[59.013199, 12.0], [71.013298, 17.0], [87.008301, 22.0], [93.034302, 102.0], [111.045197, 28.0], [119.050201, 39.0], [125.024498, 22.0], [137.024704, 28.0], [155.035095, 51.0], [163.0401, 187.0], [164.043594, 12.0], [169.014496, 29.0], [173.045502, 999.0], [174.048798, 67.0], [191.056198, 900.0], [192.059601, 64.0], [300.998901, 18.0], [337.092804, 258.0], [338.096191, 41.0], [345.133392, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 80.0627 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S64_neg_2:scan:766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342379", "EXTRACTSCAN": "20840", "SCANS": "20840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ki2-9260000000-a4998360c831bd8e3a71"}, "peaks": [[50.6493, 162.0], [53.4902, 148.0], [57.0336, 324.0], [57.611801, 169.0], [59.013, 366.0], [71.012802, 211.0], [72.051804, 182.0], [72.992104, 462.0], [73.028397, 243.0], [75.007698, 955.0], [80.964203, 346.0], [83.049103, 239.0], [91.123398, 176.0], [97.065002, 202.0], [99.044197, 193.0], [125.059601, 245.0], [143.993698, 174.0], [157.077103, 337.0], [175.051895, 179.0], [180.9888, 273.0], [201.066193, 580.0], [201.102905, 707.0], [221.025497, 421.0], [230.067093, 198.0], [245.056305, 358.0], [245.104294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 90.1156 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S2_W1:scan:1368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342380", "EXTRACTSCAN": "20841", "SCANS": "20841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-3910000000-f30ae12fbc9892252b5f"}, "peaks": [[55.021099, 91.0], [73.029297, 314.0], [81.033501, 165.0], [83.014099, 502.0], [85.029602, 226.0], [87.009499, 457.0], [111.009598, 580.0], [113.021103, 195.0], [115.040001, 131.0], [123.043999, 543.0], [125.025299, 547.0], [139.045197, 361.0], [153.017197, 76.0], [167.033905, 910.0], [179.033401, 123.0], [185.046295, 999.0], [197.045593, 172.0], [197.058395, 86.0], [257.07019, 981.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1028.5204 Da; putative annotation: N/A; putative formula: C52H76N4O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1207.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ83_neg_1:scan:3996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342381", "EXTRACTSCAN": "20842", "SCANS": "20842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-3900000002-01d7139fddc94823ac04"}, "peaks": [[85.028603, 254.0], [89.023399, 556.0], [93.9067, 53.0], [95.012901, 145.0], [97.028397, 79.0], [101.023499, 556.0], [113.023399, 916.0], [116.927498, 267.0], [119.034302, 124.0], [125.023201, 103.0], [131.034302, 110.0], [142.026199, 65.0], [143.034195, 209.0], [149.045105, 56.0], [161.044601, 419.0], [179.055206, 123.0], [217.070801, 73.0], [225.227707, 60.0], [225.248703, 71.0], [268.83371, 51.0], [639.393188, 104.0], [789.858215, 54.0], [837.470581, 254.0], [999.518372, 999.0], [1161.567749, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 113.0845 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342382", "EXTRACTSCAN": "20843", "SCANS": "20843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0932000000-1bb9681911b76f71d016"}, "peaks": [[87.007301, 34.0], [94.031197, 54.0], [96.955399, 32.0], [98.023697, 56.0], [99.045601, 125.0], [101.023804, 93.0], [109.039597, 28.0], [116.036102, 57.0], [116.072601, 43.0], [128.034607, 435.0], [130.086899, 999.0], [131.038696, 39.0], [131.094406, 65.0], [136.054398, 35.0], [143.037598, 32.0], [154.063004, 94.0], [155.086395, 41.0], [159.030807, 33.0], [160.061905, 33.0], [161.012604, 89.0], [161.044495, 964.0], [199.104004, 47.0], [202.109207, 225.0], [203.108002, 28.0], [208.111801, 119.0], [209.099396, 76.0], [214.099594, 39.0], [218.075806, 29.0], [224.099304, 30.0], [232.040298, 30.0], [232.077301, 166.0], [244.126297, 57.0], [257.109894, 42.0], [260.132111, 32.0], [262.08551, 64.0], [274.133911, 33.0], [276.141907, 33.0], [292.101593, 90.0], [292.133514, 124.0], [293.134613, 34.0], [325.111786, 48.0], [334.110413, 72.0], [339.13559, 36.0], [364.084808, 50.0], [364.113007, 38.0], [364.132385, 57.0], [364.15741, 365.0], [364.189789, 101.0], [454.143585, 169.0], [454.192291, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 56.0261 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_37a_NEG:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342383", "EXTRACTSCAN": "20844", "SCANS": "20844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9440000000-f36155aed6dd498e9337"}, "peaks": [[57.033501, 107.0], [59.012798, 265.0], [69.033501, 97.0], [71.012703, 172.0], [71.049202, 126.0], [72.992203, 252.0], [73.028603, 254.0], [75.007698, 202.0], [80.915604, 238.0], [80.963997, 148.0], [81.0336, 78.0], [83.049301, 329.0], [85.028397, 174.0], [87.002098, 87.0], [87.007698, 907.0], [89.023499, 88.0], [95.049202, 91.0], [96.9589, 206.0], [97.028297, 165.0], [99.0075, 104.0], [99.044098, 175.0], [101.023201, 213.0], [109.028397, 115.0], [109.064598, 152.0], [111.0439, 95.0], [113.023499, 77.0], [115.039299, 104.0], [117.044601, 121.0], [127.039703, 88.0], [129.018997, 87.0], [139.038498, 85.0], [143.0345, 95.0], [145.0392, 112.0], [145.050903, 109.0], [153.018707, 106.0], [171.065903, 111.0], [173.044495, 107.0], [175.060699, 111.0], [186.931595, 101.0], [189.030807, 79.0], [189.091904, 145.0], [196.9617, 75.0], [204.896606, 78.0], [214.9664, 91.0], [215.055298, 86.0], [220.571594, 266.0], [232.977402, 81.0], [233.065201, 388.0], [233.100296, 159.0], [233.154495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 418.1934 Da; putative annotation: N/A; putative formula: C23H34N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-B-CC:scan:7184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342384", "EXTRACTSCAN": "20845", "SCANS": "20845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-00e7a6b4c9d2f1eaf8ad"}, "peaks": [[54.3461, 18.0], [59.012199, 35.0], [63.552399, 15.0], [71.012497, 24.0], [92.108002, 70.0], [98.764198, 19.0], [99.007401, 44.0], [117.0336, 24.0], [134.036102, 701.0], [149.059692, 97.0], [160.015503, 80.0], [175.039093, 166.0], [193.049805, 999.0], [261.743408, 21.0], [265.986206, 20.0], [283.546295, 21.0], [308.059601, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 630.6141 Da; putative annotation: N/A; putative formula: C36H74N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.723000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:729_SPC-WM_n:scan:6074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342385", "EXTRACTSCAN": "20846", "SCANS": "20846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-3900000000-54d8e4b9493eba102e96"}, "peaks": [[85.028702, 155.0], [89.023598, 999.0], [97.028397, 131.0], [101.023697, 953.0], [102.026901, 146.0], [109.785103, 92.0], [113.023697, 631.0], [113.361198, 95.0], [116.719803, 86.0], [119.034103, 294.0], [131.033493, 104.0], [143.033798, 164.0], [161.044907, 171.0], [179.055298, 189.0], [305.035004, 277.0], [546.521118, 114.0], [647.618591, 252.0], [917.188477, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 326.0287 Da; putative annotation: N/A; putative formula: C14H6N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2G:scan:3752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342386", "EXTRACTSCAN": "20847", "SCANS": "20847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009b-8984270000-2bcc16aafbbedfec16ba"}, "peaks": [[57.450298, 38.0], [60.225498, 42.0], [61.507301, 43.0], [61.617199, 38.0], [62.719501, 47.0], [63.826801, 42.0], [69.642799, 39.0], [78.958801, 756.0], [86.961601, 36.0], [96.969002, 177.0], [104.586998, 40.0], [106.461098, 41.0], [125.034897, 153.0], [136.894394, 42.0], [139.647903, 41.0], [141.0159, 48.0], [173.456497, 185.0], [173.465607, 94.0], [176.995193, 97.0], [180.906998, 49.0], [180.925705, 46.0], [195.006302, 212.0], [197.370804, 42.0], [198.917099, 176.0], [232.899307, 63.0], [240.927994, 78.0], [240.964096, 87.0], [241.011398, 394.0], [246.980103, 42.0], [247.623505, 40.0], [296.954102, 451.0], [321.049011, 327.0], [323.547302, 45.0], [338.964813, 84.0], [343.031586, 69.0], [355.611511, 41.0], [385.481903, 43.0], [388.562897, 43.0], [397.611908, 44.0], [412.242096, 41.0], [422.997314, 170.0], [459.007111, 71.0], [465.008301, 68.0], [585.049377, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 288.1737 Da; putative annotation: N/A; putative formula: C19H20N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342387", "EXTRACTSCAN": "20848", "SCANS": "20848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ads-9702100000-be4db542c2716be6f5cb"}, "peaks": [[57.034199, 85.0], [59.013599, 589.0], [71.014, 678.0], [72.993401, 77.0], [75.008797, 643.0], [79.957603, 160.0], [85.0298, 422.0], [87.0093, 142.0], [105.186501, 77.0], [113.025597, 375.0], [135.046204, 126.0], [136.054001, 616.0], [149.0616, 999.0], [162.069901, 91.0], [305.177002, 620.0], [358.424805, 90.0], [481.209015, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 203.0836 Da; putative annotation: N/A; putative formula: C6H13N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:5691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342388", "EXTRACTSCAN": "20849", "SCANS": "20849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-bab49afbe39885239fe1"}, "peaks": [[44.994999, 31.0], [55.012699, 15.0], [59.013699, 46.0], [64.5093, 13.0], [71.011299, 61.0], [73.025597, 31.0], [78.956497, 13.0], [81.034203, 31.0], [83.010803, 15.0], [85.028099, 31.0], [85.903801, 13.0], [86.276703, 13.0], [87.008003, 15.0], [88.752296, 13.0], [89.023903, 105.0], [90.464401, 13.0], [95.010101, 31.0], [97.0289, 77.0], [99.045197, 13.0], [100.040703, 118.0], [101.0215, 371.0], [112.037498, 13.0], [112.678101, 15.0], [113.0214, 999.0], [115.038399, 61.0], [119.033798, 385.0], [125.0354, 15.0], [133.051895, 15.0], [142.048492, 31.0], [143.035095, 77.0], [160.055695, 103.0], [160.570007, 15.0], [160.762405, 13.0], [161.045807, 988.0], [161.490204, 13.0], [163.121307, 15.0], [166.054703, 31.0], [184.055496, 15.0], [191.018295, 15.0], [202.0784, 15.0], [220.078995, 429.0], [238.901703, 13.0], [292.101196, 15.0], [300.06189, 15.0], [364.129486, 77.0], [382.137695, 31.0], [424.151001, 77.0], [448.142395, 13.0], [466.167694, 61.0], [544.193787, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 287.1008 Da; putative annotation: N/A; putative formula: C15H18N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:hacl-1_L1_mock_neg_MSMS:scan:138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342389", "EXTRACTSCAN": "20850", "SCANS": "20850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5983200000-6f006d171283b1cfb1a8"}, "peaks": [[51.358002, 49.0], [54.120899, 47.0], [57.986198, 46.0], [59.013302, 160.0], [68.6408, 55.0], [80.824699, 54.0], [82.179199, 59.0], [83.013603, 195.0], [89.0243, 105.0], [92.038101, 144.0], [92.163101, 53.0], [96.5354, 59.0], [96.812897, 49.0], [98.188599, 68.0], [100.040604, 516.0], [101.024399, 394.0], [109.822197, 54.0], [112.040497, 125.0], [119.035004, 387.0], [128.035202, 114.0], [136.309906, 56.0], [139.024597, 60.0], [140.401199, 59.0], [142.050995, 70.0], [142.424103, 64.0], [148.087204, 59.0], [169.475601, 61.0], [202.072403, 738.0], [220.082993, 136.0], [262.093109, 999.0], [280.555298, 67.0], [304.104492, 429.0], [312.688812, 62.0], [318.438599, 73.0], [322.11441, 138.0], [405.152496, 469.0], [507.183411, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 504.1631 Da; putative annotation: N/A; putative formula: C25H28O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1169.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_43:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342390", "EXTRACTSCAN": "20851", "SCANS": "20851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdr-0104279000-5564acc38ed5e4a1e581"}, "peaks": [[263.075287, 332.0], [341.104614, 240.0], [341.107605, 298.0], [341.107605, 359.0], [341.107605, 400.0], [342.111908, 691.0], [343.194214, 78.0], [383.114807, 552.0], [425.132812, 925.0], [443.143799, 356.0], [503.153503, 217.0], [503.157104, 261.0], [503.157104, 268.0], [503.157104, 396.0], [503.160706, 308.0], [503.160706, 335.0], [503.164215, 403.0], [503.164215, 999.0], [503.987793, 108.0], [587.184509, 576.0], [587.27301, 105.0], [587.299988, 153.0], [589.172729, 410.0], [605.176086, 305.0], [605.199585, 437.0], [606.188782, 386.0], [664.89502, 47.0], [664.935974, 95.0], [665.198181, 288.0], [665.206421, 291.0], [665.206421, 349.0], [665.2146, 403.0], [665.2146, 494.0], [665.218689, 576.0], [665.222778, 410.0], [665.222778, 457.0], [665.829407, 37.0], [665.9729, 88.0], [666.214783, 37.0], [666.223022, 298.0], [666.227112, 318.0], [667.507202, 34.0], [677.717712, 37.0], [1049.329224, 312.0], [1109.354248, 220.0], [1168.863403, 217.0], [1169.270752, 166.0], [1169.384888, 193.0], [1169.384888, 220.0], [1169.395752, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 186.0429 Da; putative annotation: N/A; putative formula: C10H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342391", "EXTRACTSCAN": "20852", "SCANS": "20852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9614000000-1a1e8e764471d7b65dfb"}, "peaks": [[57.0336, 208.0], [59.013, 653.0], [69.033897, 139.0], [71.012802, 276.0], [72.992104, 401.0], [73.028603, 440.0], [75.007797, 394.0], [81.0336, 197.0], [83.013199, 110.0], [85.028297, 503.0], [87.007797, 384.0], [87.044403, 201.0], [89.0233, 126.0], [97.028503, 188.0], [97.065102, 110.0], [99.008102, 215.0], [99.044098, 422.0], [101.023598, 266.0], [107.049797, 118.0], [109.028297, 182.0], [111.044701, 194.0], [112.039299, 115.0], [113.023598, 379.0], [115.039497, 215.0], [123.044899, 154.0], [124.039497, 118.0], [125.060699, 157.0], [127.039497, 301.0], [131.034195, 157.0], [137.059998, 130.0], [139.039093, 123.0], [141.054993, 154.0], [147.081406, 108.0], [149.061203, 119.0], [163.060593, 272.0], [175.076294, 115.0], [177.076797, 209.0], [191.108704, 120.0], [199.113495, 121.0], [221.416702, 163.0], [221.442902, 320.0], [235.096893, 116.0], [305.109192, 167.0], [321.152893, 120.0], [323.117004, 318.0], [329.128204, 130.0], [331.140808, 241.0], [349.099487, 110.0], [367.109985, 999.0], [367.144897, 493.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 314.1882 Da; putative annotation: N/A; putative formula: C20H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P28_NEG:scan:4658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342392", "EXTRACTSCAN": "20853", "SCANS": "20853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2j-9122220000-c9ff172ef31d19c4234e"}, "peaks": [[55.463501, 146.0], [59.012299, 205.0], [61.987301, 170.0], [69.910896, 577.0], [71.012604, 498.0], [72.991798, 400.0], [75.007401, 993.0], [78.957397, 152.0], [79.164803, 152.0], [83.012497, 197.0], [85.028397, 159.0], [87.007698, 190.0], [96.778999, 260.0], [98.1502, 142.0], [99.007797, 543.0], [100.986198, 189.0], [120.250198, 145.0], [120.484901, 157.0], [130.996902, 182.0], [243.102798, 170.0], [287.165588, 922.0], [313.182404, 207.0], [349.201202, 242.0], [373.20401, 234.0], [383.18811, 219.0], [391.212494, 229.0], [463.231995, 999.0], [465.2117, 221.0], [473.180511, 168.0], [509.200897, 903.0], [509.273895, 508.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 189.0509 Da; putative annotation: N/A; putative formula: C5H3N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342393", "EXTRACTSCAN": "20854", "SCANS": "20854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9660000000-15d553b00fa1436f5759"}, "peaks": [[52.364201, 40.0], [56.117802, 46.0], [57.0331, 52.0], [59.012501, 413.0], [60.0158, 60.0], [61.987, 51.0], [71.012604, 267.0], [72.991898, 122.0], [75.007301, 158.0], [85.028198, 478.0], [86.031303, 119.0], [87.007301, 138.0], [89.022903, 128.0], [95.012299, 69.0], [99.007103, 172.0], [100.011101, 69.0], [103.002403, 74.0], [104.7108, 61.0], [113.022903, 328.0], [114.026299, 169.0], [115.002197, 73.0], [117.017799, 55.0], [124.0149, 142.0], [132.482407, 54.0], [137.022797, 338.0], [138.026703, 155.0], [179.229904, 55.0], [188.634003, 60.0], [202.338303, 52.0], [205.049301, 620.0], [206.053299, 999.0], [302.097504, 89.0], [382.087006, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342394", "EXTRACTSCAN": "20855", "SCANS": "20855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg6-9730000000-f6cd92ff52f18d835c00"}, "peaks": [[57.033501, 107.0], [59.012901, 805.0], [69.0336, 77.0], [71.012802, 311.0], [72.991997, 189.0], [73.028397, 440.0], [75.007698, 124.0], [81.033699, 152.0], [83.012802, 188.0], [83.049103, 80.0], [85.028603, 251.0], [87.007698, 690.0], [89.023903, 46.0], [95.012703, 101.0], [95.0494, 111.0], [97.028297, 158.0], [99.007698, 85.0], [99.044403, 149.0], [101.023399, 999.0], [101.030899, 56.0], [109.028503, 91.0], [111.007401, 88.0], [111.0439, 92.0], [113.023499, 176.0], [113.059799, 55.0], [115.039001, 101.0], [124.015503, 51.0], [125.023598, 189.0], [125.994797, 60.0], [127.039001, 192.0], [129.018494, 188.0], [129.054993, 76.0], [139.039093, 127.0], [141.018494, 52.0], [143.0345, 55.0], [162.091095, 51.0], [163.061096, 146.0], [167.034195, 91.0], [185.045303, 97.0], [189.039993, 95.0], [198.053101, 84.0], [220.943405, 66.0], [220.969894, 75.0], [235.081894, 71.0], [249.124207, 57.0], [257.101593, 60.0], [275.080902, 55.0], [275.112488, 98.0], [293.086487, 408.0], [293.123413, 604.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 191.0507 Da; putative annotation: N/A; putative formula: C10H10NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342395", "EXTRACTSCAN": "20856", "SCANS": "20856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9501000000-1dbcdedd3ba4b039e2e4"}, "peaks": [[50.931999, 160.0], [59.012501, 831.0], [59.4203, 153.0], [61.987, 999.0], [65.145401, 165.0], [65.420197, 143.0], [71.012398, 663.0], [73.598099, 139.0], [79.455902, 154.0], [85.027901, 251.0], [87.104897, 191.0], [89.023102, 894.0], [90.026199, 180.0], [91.797897, 170.0], [96.967499, 174.0], [101.022903, 517.0], [113.022697, 305.0], [114.0261, 274.0], [121.706398, 220.0], [136.675507, 157.0], [141.004196, 182.0], [160.644608, 180.0], [163.060593, 319.0], [164.063904, 198.0], [181.539307, 182.0], [193.070908, 250.0], [194.074402, 237.0], [230.348206, 195.0], [293.406097, 190.0], [300.054504, 202.0], [300.544189, 186.0], [326.118011, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 101.1831 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Cal04_12hr_3_PLipid_038_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:7266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342396", "EXTRACTSCAN": "20857", "SCANS": "20857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0490000000-5e4321a33bf763b070a3"}, "peaks": [[148.053299, 198.0], [168.065094, 375.0], [171.230606, 291.0], [180.020203, 166.0], [211.155899, 308.0], [226.114502, 442.0], [227.248093, 161.0], [229.160507, 264.0], [251.261398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 170.1306 Da; putative annotation: N/A; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:32_EPA_ester_V70_F3:scan:2490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342397", "EXTRACTSCAN": "20858", "SCANS": "20858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mk-3913000000-e72dc57f1b4e0b7a7f15"}, "peaks": [[57.0345, 181.0], [58.005901, 74.0], [59.013599, 349.0], [69.0345, 111.0], [71.013702, 150.0], [71.050102, 108.0], [73.029404, 85.0], [81.034302, 119.0], [83.050201, 105.0], [85.029297, 90.0], [87.045097, 90.0], [93.034302, 91.0], [95.050102, 239.0], [99.045097, 212.0], [109.065804, 382.0], [111.044998, 160.0], [113.0606, 165.0], [115.039902, 155.0], [121.065804, 141.0], [127.076302, 258.0], [129.055893, 75.0], [133.065704, 118.0], [133.102203, 72.0], [135.081299, 115.0], [136.052704, 124.0], [141.055801, 84.0], [145.050507, 209.0], [147.081497, 111.0], [151.076294, 612.0], [153.055801, 143.0], [157.050598, 132.0], [159.066101, 306.0], [171.065796, 86.0], [173.475693, 126.0], [175.112396, 148.0], [177.055298, 86.0], [179.070404, 76.0], [195.066299, 630.0], [207.102798, 96.0], [213.076508, 187.0], [223.135101, 139.0], [231.138794, 72.0], [243.176102, 94.0], [267.174896, 85.0], [285.186401, 93.0], [303.197113, 97.0], [329.176086, 188.0], [347.186798, 183.0], [365.197296, 999.0], [365.234406, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 66.0471 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run252:scan:2321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342398", "EXTRACTSCAN": "20859", "SCANS": "20859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-1900210000-535af5d66daa90e0c4f8"}, "peaks": [[81.034599, 38.0], [83.050201, 294.0], [93.034599, 26.0], [107.050301, 10.0], [109.029602, 138.0], [111.045303, 72.0], [121.029602, 999.0], [121.0336, 18.0], [122.037399, 49.0], [123.045303, 244.0], [127.0401, 18.0], [137.024506, 263.0], [145.029602, 13.0], [149.024597, 15.0], [151.040207, 17.0], [155.035095, 206.0], [161.060898, 18.0], [164.011703, 14.0], [165.019394, 124.0], [179.035202, 19.0], [202.078796, 55.0], [203.071503, 37.0], [205.050705, 31.0], [405.118988, 180.0], [437.233307, 12.0], [481.222809, 390.0], [481.273193, 18.0], [527.155518, 331.0], [527.285278, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 124.0164 Da; putative annotation: Massbank:BML00089 Kojic acid; putative formula: C6H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342399", "EXTRACTSCAN": "20860", "SCANS": "20860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-7910000000-2cf6043ed136f3a2eb8e"}, "peaks": [[59.012402, 502.0], [68.443199, 124.0], [71.012398, 314.0], [71.898499, 114.0], [72.9916, 218.0], [75.007301, 136.0], [83.012199, 130.0], [84.7882, 128.0], [85.027901, 667.0], [95.012398, 281.0], [99.007401, 289.0], [111.007401, 999.0], [113.023003, 669.0], [117.018204, 156.0], [140.164993, 151.0], [141.018402, 927.0], [192.823502, 128.0], [197.065796, 180.0], [198.076294, 150.0], [225.413193, 146.0], [248.587906, 142.0], [253.481094, 140.0], [317.054108, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 108.0577 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_107:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342400", "EXTRACTSCAN": "20861", "SCANS": "20861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9500000000-8d1268384a1b1f9a423b"}, "peaks": [[51.995399, 206.0], [57.0341, 347.0], [59.0135, 999.0], [69.034103, 337.0], [71.013702, 396.0], [72.993202, 343.0], [73.029198, 358.0], [79.019302, 193.0], [81.017502, 201.0], [83.050201, 228.0], [85.0298, 202.0], [87.007797, 208.0], [87.046097, 230.0], [93.033501, 202.0], [95.050003, 234.0], [111.0448, 332.0], [113.061501, 273.0], [121.0662, 364.0], [123.044701, 392.0], [123.0811, 248.0], [125.061401, 234.0], [137.061203, 246.0], [139.076599, 323.0], [163.076401, 303.0], [188.806107, 198.0], [190.149994, 204.0], [222.986801, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 86.9874 Da; putative annotation: N/A; putative formula: C2H2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_MaleSerumSRM971:scan:4707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342401", "EXTRACTSCAN": "20862", "SCANS": "20862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-755cb6c35a3c2d6bc4b6"}, "peaks": [[59.0886, 10.0], [72.009102, 13.0], [96.9767, 11.0], [192.022003, 332.0], [207.032898, 155.0], [235.008102, 19.0], [235.027695, 999.0], [240.662292, 10.0], [278.989502, 32.0], [279.017212, 234.0], [279.045685, 20.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 446.1445 Da; putative annotation: N/A; putative formula: C20H32O5P2S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342402", "EXTRACTSCAN": "20863", "SCANS": "20863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-5941000000-72b8d77fdf94c9a04b60"}, "peaks": [[59.012501, 103.0], [61.815399, 40.0], [64.2332, 39.0], [67.637604, 345.0], [71.012703, 286.0], [73.028297, 217.0], [81.033203, 48.0], [81.9151, 39.0], [83.012703, 62.0], [89.023201, 165.0], [95.012398, 52.0], [97.028503, 347.0], [101.0233, 884.0], [112.984596, 139.0], [113.0233, 153.0], [115.0392, 102.0], [119.034103, 71.0], [143.034302, 415.0], [161.032806, 74.0], [161.044998, 999.0], [179.054993, 200.0], [183.152206, 45.0], [221.0672, 99.0], [237.077103, 998.0], [251.092697, 128.0], [279.087799, 295.0], [339.110901, 57.0], [350.28241, 41.0], [350.958405, 42.0], [381.119995, 178.0], [399.130493, 95.0], [483.1539, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 158.1097 Da; putative annotation: N/A; putative formula: C12H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_028:scan:3852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342403", "EXTRACTSCAN": "20864", "SCANS": "20864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9151000000-d18f0bc0e7dd5d7fd561"}, "peaks": [[50.1064, 201.0], [57.0336, 898.0], [59.012901, 920.0], [69.033897, 190.0], [71.013496, 313.0], [71.049301, 234.0], [73.028801, 302.0], [85.028397, 261.0], [95.049599, 296.0], [97.0644, 396.0], [120.157501, 179.0], [137.095306, 246.0], [151.111801, 197.0], [175.108902, 216.0], [205.160507, 256.0], [215.180603, 222.0], [233.151001, 431.0], [259.16861, 261.0], [277.180115, 999.0], [279.971313, 229.0], [321.166809, 854.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GalacturonicAcid (delta mass: 253.9843 Da; putative annotation: N/A; putative formula: C8H15O-1PS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:7514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342404", "EXTRACTSCAN": "20865", "SCANS": "20865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-5937200000-917e5ebd8b685e90a250"}, "peaks": [[59.013199, 490.0], [71.013298, 843.0], [73.0289, 262.0], [81.061798, 111.0], [85.029099, 309.0], [87.008301, 171.0], [89.024101, 927.0], [94.289101, 105.0], [97.029198, 141.0], [101.0243, 863.0], [105.655403, 137.0], [109.029503, 531.0], [111.008904, 245.0], [113.024498, 426.0], [121.428802, 118.0], [125.024498, 690.0], [131.034805, 521.0], [135.029602, 125.0], [143.034805, 111.0], [149.045898, 118.0], [151.691406, 111.0], [159.029495, 115.0], [161.045502, 517.0], [169.014404, 999.0], [191.035095, 167.0], [205.015198, 113.0], [216.006897, 116.0], [247.025208, 238.0], [264.026215, 128.0], [269.103485, 491.0], [270.988495, 212.0], [273.076508, 159.0], [274.011993, 249.0], [275.019897, 452.0], [299.991394, 190.0], [300.999603, 632.0], [303.014801, 649.0], [304.017303, 202.0], [306.767609, 117.0], [328.993896, 745.0], [329.042511, 125.0], [329.997711, 166.0], [335.040802, 105.0], [347.003693, 595.0], [356.989105, 760.0], [357.992615, 138.0], [379.030914, 654.0], [401.145111, 857.0], [402.148895, 194.0], [447.020813, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol 1-phosphate (delta mass: 79.9552 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:99", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342405", "EXTRACTSCAN": "20866", "SCANS": "20866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9523000000-baf600f78c2a7372ddce"}, "peaks": [[78.957901, 406.0], [96.9702, 999.0], [98.975304, 774.0], [152.982803, 125.0], [158.922806, 320.0], [160.924698, 601.0], [168.988693, 176.0], [176.933594, 90.0], [241.009506, 315.0], [243.010498, 211.0], [322.982208, 122.0], [340.992004, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 85.0152 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_20:scan:4210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342406", "EXTRACTSCAN": "20867", "SCANS": "20867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9600000000-4a66b539569cd5183a20"}, "peaks": [[59.012299, 83.0], [71.012299, 94.0], [73.027901, 233.0], [79.148598, 57.0], [84.0075, 999.0], [89.023003, 104.0], [101.023003, 229.0], [113.0233, 86.0], [136.413498, 61.0], [161.043396, 203.0], [179.054306, 107.0], [188.707596, 58.0], [197.758896, 367.0], [198.519394, 61.0], [345.692993, 64.0], [402.794403, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 776.2616 Da; putative annotation: N/A; putative formula: C40H44N2O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342407", "EXTRACTSCAN": "20868", "SCANS": "20868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-4913320000-a5cff880e65c4bb26a96"}, "peaks": [[64.4161, 112.0], [71.012703, 354.0], [72.280296, 117.0], [77.204002, 118.0], [84.466904, 135.0], [89.023399, 346.0], [101.023201, 166.0], [113.023697, 999.0], [128.034103, 440.0], [131.033905, 463.0], [143.674698, 116.0], [149.044296, 133.0], [160.048798, 156.0], [177.075302, 161.0], [245.065903, 157.0], [265.186493, 122.0], [287.076996, 304.0], [309.118103, 892.0], [309.968597, 118.0], [392.871613, 141.0], [405.139313, 347.0], [423.148987, 283.0], [441.158813, 250.0], [555.195312, 169.0], [573.202576, 525.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 392.1122 Da; putative annotation: N/A; putative formula: C20H16N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:2004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342408", "EXTRACTSCAN": "20869", "SCANS": "20869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9600010000-55c6dbc22d600f7038ae"}, "peaks": [[57.033699, 293.0], [59.012901, 449.0], [68.584801, 209.0], [71.012901, 432.0], [72.992203, 990.0], [73.028702, 701.0], [75.007797, 517.0], [77.528702, 198.0], [78.958504, 292.0], [79.956398, 452.0], [80.964203, 822.0], [83.013199, 230.0], [85.028397, 498.0], [87.007896, 805.0], [87.044296, 217.0], [95.0131, 282.0], [97.028702, 427.0], [99.007896, 437.0], [99.044502, 348.0], [101.023399, 307.0], [107.049202, 259.0], [109.028702, 247.0], [111.008202, 304.0], [111.044403, 340.0], [113.023903, 304.0], [115.038597, 196.0], [116.927696, 531.0], [121.028702, 205.0], [121.064796, 220.0], [123.044899, 453.0], [125.023697, 266.0], [127.039703, 188.0], [136.039001, 249.0], [137.059692, 477.0], [139.039398, 320.0], [149.060104, 254.0], [153.055099, 240.0], [157.065201, 192.0], [163.039307, 247.0], [165.054199, 246.0], [177.055893, 256.0], [179.070694, 231.0], [219.103806, 190.0], [225.7686, 272.0], [283.098389, 201.0], [293.139496, 227.0], [409.1138, 204.0], [525.197327, 324.0], [550.195496, 199.0], [569.218323, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 57.0215 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342409", "EXTRACTSCAN": "20870", "SCANS": "20870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9720000000-4e005ad29dce7a71a0f1"}, "peaks": [[52.777401, 89.0], [59.0135, 315.0], [71.013603, 248.0], [72.992897, 428.0], [73.7463, 99.0], [74.024696, 236.0], [81.594597, 99.0], [83.803703, 94.0], [89.024101, 169.0], [89.1483, 115.0], [98.093498, 131.0], [101.024498, 221.0], [104.035202, 999.0], [108.046097, 128.0], [174.077194, 227.0], [178.071396, 128.0], [235.914993, 190.0], [236.078003, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 324.0336 Da; putative annotation: N/A; putative formula: C11H16O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342410", "EXTRACTSCAN": "20871", "SCANS": "20871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9500000000-5c67ae7f0db234e7cbf2"}, "peaks": [[59.014099, 594.0], [71.014, 999.0], [71.554901, 151.0], [73.029999, 295.0], [78.959099, 255.0], [83.014397, 224.0], [85.0299, 254.0], [86.999702, 168.0], [87.009102, 171.0], [89.024696, 200.0], [97.030098, 446.0], [101.0243, 869.0], [108.948601, 156.0], [142.340103, 151.0], [143.421402, 179.0], [161.046295, 498.0], [174.548996, 155.0], [179.051193, 288.0], [221.046997, 334.0], [408.166992, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 278.2363 Da; putative annotation: N/A; putative formula: C17H30N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:22518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342411", "EXTRACTSCAN": "20872", "SCANS": "20872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2981100000-ae131dfc020194bb80fb"}, "peaks": [[54.4445, 34.0], [57.621899, 32.0], [58.0299, 140.0], [59.014, 329.0], [75.008598, 35.0], [79.957497, 153.0], [101.002296, 83.0], [101.024597, 44.0], [102.317596, 41.0], [112.986, 50.0], [122.493599, 32.0], [125.097504, 222.0], [127.001801, 60.0], [129.316406, 34.0], [141.017395, 76.0], [142.1241, 187.0], [150.533401, 35.0], [152.108795, 64.0], [153.093002, 53.0], [158.197403, 33.0], [165.685898, 33.0], [170.119202, 582.0], [184.134399, 40.0], [186.114105, 383.0], [196.098495, 294.0], [213.125107, 999.0], [214.109207, 846.0], [238.863907, 31.0], [246.982697, 84.0], [275.202087, 62.0], [276.7435, 35.0], [278.249512, 197.0], [285.581604, 32.0], [296.260101, 48.0], [324.255188, 62.0], [328.984192, 57.0], [329.211609, 33.0], [341.359192, 33.0], [343.190796, 50.0], [357.206512, 75.0], [358.123993, 38.0], [371.222595, 36.0], [411.212799, 41.0], [411.2547, 71.0], [449.268311, 33.0], [449.308105, 32.0], [457.380402, 34.0], [465.36911, 48.0], [475.353394, 98.0], [475.3927, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084479:GNPS00005_E5_n:scan:23", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342412", "EXTRACTSCAN": "20873", "SCANS": "20873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-1900000000-13a7ab47c895754206ce"}, "peaks": [[58.0284, 115.0], [70.028397, 64.0], [71.012398, 13.0], [84.043999, 15.0], [87.007401, 22.0], [87.055, 23.0], [89.023102, 10.0], [89.220299, 10.0], [96.007797, 99.0], [98.986, 11.0], [101.023003, 21.0], [104.952499, 19.0], [105.018097, 33.0], [111.055199, 44.0], [112.039398, 12.0], [113.034401, 25.0], [114.018402, 161.0], [129.065598, 24.0], [131.044998, 119.0], [150.914505, 30.0], [151.000504, 11.0], [154.945801, 13.0], [155.045197, 999.0], [156.048492, 22.0], [165.568802, 11.0], [168.9254, 14.0], [172.939301, 11.0], [173.055893, 998.0], [174.059296, 15.0], [196.386993, 11.0], [197.473694, 11.0], [212.915497, 21.0], [218.575806, 11.0], [241.0103, 42.0], [241.093201, 36.0], [241.106598, 12.0], [241.145294, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ractopamine (delta mass: 3.3395 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S058:scan:30285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342413", "EXTRACTSCAN": "20874", "SCANS": "20874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0229000000-125806e335302f9d4bfe"}, "peaks": [[119.049698, 253.0], [136.937195, 91.0], [183.009705, 156.0], [297.251404, 267.0], [299.0224, 268.0], [299.145813, 134.0], [300.157104, 536.0], [300.191315, 536.0], [301.0513, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 241.1785 Da; putative annotation: N/A; putative formula: C12H23N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:2617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342414", "EXTRACTSCAN": "20875", "SCANS": "20875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-0369300000-a3ae84aac090229b2735"}, "peaks": [[128.036606, 91.0], [129.039597, 69.0], [129.104599, 46.0], [130.092499, 31.0], [145.061798, 81.0], [145.100403, 226.0], [154.099899, 150.0], [155.101898, 50.0], [169.100906, 70.0], [197.127396, 56.0], [198.138306, 38.0], [212.113098, 20.0], [214.193497, 216.0], [224.069504, 20.0], [241.119003, 115.0], [242.128403, 21.0], [258.183014, 792.0], [258.204315, 129.0], [293.202087, 103.0], [294.2099, 161.0], [300.151398, 23.0], [300.190704, 348.0], [311.20929, 24.0], [312.214813, 71.0], [313.17511, 71.0], [330.165588, 49.0], [330.204102, 999.0], [360.2117, 51.0], [376.149689, 130.0], [376.202789, 104.0], [384.220001, 79.0], [386.159912, 53.0], [398.203888, 214.0], [402.17749, 27.0], [420.169708, 55.0], [420.197815, 330.0], [420.241608, 467.0], [420.686096, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 66.0097 Da; putative annotation: N/A; putative formula: C4H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_06:scan:3225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342415", "EXTRACTSCAN": "20876", "SCANS": "20876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tm-3910000000-84cae4ac9baf12664059"}, "peaks": [[55.5508, 54.0], [58.611301, 43.0], [61.396702, 45.0], [69.033096, 91.0], [71.109703, 48.0], [83.0121, 352.0], [85.027802, 64.0], [87.007301, 277.0], [95.012398, 358.0], [97.028397, 80.0], [99.007103, 110.0], [111.007301, 460.0], [113.022903, 182.0], [125.022903, 120.0], [133.418793, 50.0], [139.002197, 579.0], [141.017593, 587.0], [153.017303, 70.0], [159.581497, 46.0], [169.012802, 999.0], [181.012405, 65.0], [197.850494, 156.0], [197.871597, 176.0], [199.023605, 85.0], [201.039505, 117.0], [211.022995, 60.0], [259.045105, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 172.1256 Da; putative annotation: N/A; putative formula: C13H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_109:scan:3821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342416", "EXTRACTSCAN": "20877", "SCANS": "20877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-9441000000-78b93db882d4315a9cd5"}, "peaks": [[57.033298, 872.0], [59.012798, 999.0], [69.0336, 320.0], [70.041, 272.0], [71.012497, 361.0], [73.028503, 459.0], [83.048897, 349.0], [83.725899, 305.0], [85.028801, 381.0], [111.044899, 306.0], [111.310699, 292.0], [123.080399, 278.0], [145.840897, 286.0], [160.796799, 314.0], [170.983597, 357.0], [189.126205, 399.0], [203.1427, 438.0], [247.168198, 718.0], [291.192688, 984.0], [335.179291, 678.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ethoxy-2-mercaptobenzimidazole (delta mass: 12.0428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342417", "EXTRACTSCAN": "20878", "SCANS": "20878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-3cbbfce0e095f486f905"}, "peaks": [[122.037201, 48.0], [124.0168, 18.0], [133.029694, 22.0], [137.024597, 36.0], [147.045197, 153.0], [148.053101, 18.0], [154.027206, 40.0], [161.060699, 31.0], [175.039993, 328.0], [176.047806, 999.0], [177.092102, 22.0], [187.076508, 13.0], [205.086899, 450.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 70.0417 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342418", "EXTRACTSCAN": "20879", "SCANS": "20879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9701000000-063b5b6ce1446e968e04"}, "peaks": [[59.012798, 183.0], [71.012802, 184.0], [73.028397, 23.0], [83.012703, 122.0], [85.028503, 46.0], [87.007698, 336.0], [87.043999, 999.0], [89.0233, 185.0], [95.012703, 19.0], [97.028397, 21.0], [99.0075, 20.0], [101.0233, 232.0], [101.0597, 498.0], [113.0233, 363.0], [115.039101, 21.0], [119.033997, 56.0], [125.023598, 31.0], [129.018402, 23.0], [129.054596, 109.0], [131.033905, 30.0], [141.018204, 31.0], [143.033997, 95.0], [149.044998, 10.0], [159.028793, 12.0], [159.065399, 14.0], [161.044495, 154.0], [177.075897, 26.0], [179.055298, 53.0], [183.065796, 21.0], [189.076004, 55.0], [203.055496, 15.0], [249.097794, 13.0], [323.097595, 242.0], [341.108002, 114.0], [411.150208, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 30.0104 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "138.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_117:scan:510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342419", "EXTRACTSCAN": "20880", "SCANS": "20880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052p-9600000000-d34ac5ee8a71733648f5"}, "peaks": [[66.033897, 341.0], [91.541199, 286.0], [92.0494, 480.0], [94.028, 340.0], [95.023804, 441.0], [96.0438, 354.0], [108.043999, 999.0], [137.889496, 281.0], [138.053207, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 764.2184 Da; putative annotation: N/A; putative formula: C28H42N6O15P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:16054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342420", "EXTRACTSCAN": "20881", "SCANS": "20881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1900000100-63740a6051c2bc3ac5db"}, "peaks": [[64.8255, 32.0], [68.759804, 33.0], [81.033203, 44.0], [83.012497, 155.0], [91.5485, 33.0], [92.180199, 37.0], [112.9842, 97.0], [120.164597, 35.0], [123.044098, 374.0], [125.023201, 825.0], [136.108093, 32.0], [146.964905, 80.0], [151.002396, 91.0], [164.285706, 39.0], [167.023407, 24.0], [167.033997, 999.0], [168.037292, 62.0], [174.955002, 59.0], [179.034393, 132.0], [191.945404, 112.0], [202.913406, 44.0], [240.561096, 37.0], [243.029205, 51.0], [258.051086, 42.0], [301.070892, 50.0], [313.072388, 47.0], [371.193909, 39.0], [481.113098, 79.0], [607.143005, 175.0], [643.168213, 43.0], [769.195679, 290.0], [770.20282, 104.0], [792.757874, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 158.0945 Da; putative annotation: N/A; putative formula: C8H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342421", "EXTRACTSCAN": "20882", "SCANS": "20882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8902000000-40d57d7c8f6874f748b7"}, "peaks": [[50.3311, 13.0], [50.965698, 12.0], [54.6432, 13.0], [57.0331, 38.0], [58.2808, 13.0], [58.669701, 15.0], [59.012501, 299.0], [71.012497, 289.0], [72.991699, 54.0], [73.028, 21.0], [75.007401, 36.0], [85.028, 283.0], [87.007401, 999.0], [87.011703, 19.0], [89.022903, 24.0], [95.012299, 65.0], [96.633698, 16.0], [97.028099, 57.0], [99.007401, 69.0], [109.0644, 16.0], [112.015297, 20.0], [113.023201, 267.0], [115.002296, 39.0], [117.018097, 17.0], [122.036301, 18.0], [129.811203, 15.0], [135.044098, 28.0], [136.051697, 154.0], [137.059601, 900.0], [137.067993, 17.0], [139.0, 26.0], [150.067398, 22.0], [159.0289, 701.0], [159.102097, 99.0], [165.054703, 22.0], [166.9953, 15.0], [177.039001, 24.0], [179.070496, 24.0], [191.031998, 90.0], [246.050797, 57.0], [262.553101, 20.0], [317.064789, 40.0], [318.071594, 61.0], [335.074402, 575.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305197 Harmol (delta mass: 62.7443 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.816000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_17NEG:scan:2714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342422", "EXTRACTSCAN": "20883", "SCANS": "20883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-b694f2e12baa3b7eaf54"}, "peaks": [[51.4049, 32.0], [53.412601, 28.0], [53.797001, 34.0], [57.304199, 37.0], [57.6698, 30.0], [59.7714, 26.0], [61.9888, 169.0], [62.995899, 30.0], [65.462601, 26.0], [69.942596, 34.0], [74.869499, 30.0], [79.581902, 28.0], [80.604103, 28.0], [82.536598, 30.0], [93.214104, 27.0], [98.025398, 97.0], [98.998802, 27.0], [112.594498, 31.0], [147.046494, 58.0], [154.051102, 252.0], [160.063095, 44.0], [163.952805, 41.0], [164.073303, 151.0], [169.074799, 48.0], [191.948303, 124.0], [197.070007, 999.0], [221.844696, 57.0], [239.077805, 31.0], [242.070007, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 5-phosphate (delta mass: 98.1127 Da; putative annotation: N/A; putative formula: C7H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_Mt1B1:scan:2839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342423", "EXTRACTSCAN": "20884", "SCANS": "20884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-4971000000-29f4c82b53ed19eb12db"}, "peaks": [[68.051903, 49.0], [71.012802, 57.0], [78.959503, 373.0], [82.028702, 81.0], [96.959602, 999.0], [98.9599, 59.0], [99.019203, 74.0], [102.055298, 98.0], [109.040497, 276.0], [112.0383, 63.0], [114.053802, 111.0], [125.072197, 50.0], [127.050499, 621.0], [127.084099, 84.0], [128.034897, 287.0], [136.041107, 78.0], [138.054703, 105.0], [138.982193, 61.0], [141.067307, 53.0], [146.045303, 234.0], [152.072403, 193.0], [153.065994, 184.0], [169.096893, 58.0], [170.098206, 58.0], [171.076996, 146.0], [183.569, 91.0], [195.115707, 62.0], [196.061905, 115.0], [199.077103, 63.0], [204.103394, 85.0], [210.999207, 162.0], [211.071701, 65.0], [221.131897, 177.0], [226.094604, 202.0], [229.011398, 338.0], [241.099503, 174.0], [247.073502, 70.0], [248.094101, 70.0], [256.130402, 131.0], [263.092987, 350.0], [263.099792, 133.0], [263.595093, 97.0], [264.135315, 48.0], [268.122711, 49.0], [279.14859, 224.0], [297.154114, 51.0], [300.11319, 103.0], [326.981812, 54.0], [327.054108, 81.0], [327.126892, 135.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 266.0445 Da; putative annotation: N/A; putative formula: C6H6N10OS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:1197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342424", "EXTRACTSCAN": "20885", "SCANS": "20885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-8902000000-85e72e38da8ddb4618b1"}, "peaks": [[68.994698, 51.0], [69.034103, 78.0], [71.014801, 436.0], [71.181396, 78.0], [71.402298, 48.0], [73.015701, 39.0], [73.029099, 716.0], [74.1269, 50.0], [83.013802, 190.0], [83.0298, 43.0], [83.318199, 37.0], [83.710999, 64.0], [85.0298, 243.0], [87.011299, 51.0], [87.097801, 48.0], [89.0252, 301.0], [90.026604, 64.0], [90.037201, 120.0], [95.5261, 35.0], [97.030899, 89.0], [101.024101, 999.0], [101.0849, 35.0], [101.111603, 41.0], [101.159698, 76.0], [101.1978, 44.0], [101.255501, 89.0], [102.027702, 186.0], [102.689796, 41.0], [103.347, 50.0], [113.024902, 78.0], [119.0364, 73.0], [119.170097, 66.0], [131.035904, 108.0], [131.279602, 37.0], [131.416306, 48.0], [146.023895, 73.0], [146.098404, 53.0], [147.054596, 113.0], [149.043503, 106.0], [155.034698, 117.0], [161.045593, 329.0], [161.372696, 35.0], [249.100998, 103.0], [338.105804, 55.0], [340.878296, 106.0], [344.867706, 81.0], [383.100403, 221.0], [384.358887, 48.0], [384.613403, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 238.0656 Da; putative annotation: N/A; putative formula: C6H15N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:2257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342425", "EXTRACTSCAN": "20886", "SCANS": "20886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0809100000-cd5bde837837ea16a7dc"}, "peaks": [[177.056595, 294.0], [177.518204, 419.0], [177.832993, 178.0], [179.052795, 321.0], [191.071198, 357.0], [192.077805, 161.0], [193.082794, 464.0], [193.101807, 232.0], [334.430389, 214.0], [342.888214, 134.0], [343.097992, 214.0], [343.154785, 999.0], [343.5466, 366.0], [344.159607, 259.0], [373.041992, 161.0], [373.1698, 348.0], [422.945312, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 470.0851 Da; putative annotation: N/A; putative formula: C16H26N2O8S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:7076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342426", "EXTRACTSCAN": "20887", "SCANS": "20887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5390000000-060a9b1d06f473e33430"}, "peaks": [[52.924999, 18.0], [57.041599, 17.0], [57.730598, 16.0], [57.8918, 16.0], [59.0131, 131.0], [61.063301, 16.0], [62.306999, 15.0], [62.989101, 16.0], [69.223801, 18.0], [69.870796, 16.0], [71.013298, 95.0], [74.6343, 15.0], [75.618599, 19.0], [80.581001, 20.0], [83.817497, 20.0], [89.024002, 270.0], [91.913101, 49.0], [93.322502, 19.0], [95.374397, 18.0], [96.841499, 16.0], [101.0243, 109.0], [102.085701, 18.0], [113.024399, 45.0], [119.035004, 82.0], [143.0354, 20.0], [155.696793, 19.0], [165.025406, 19.0], [169.014099, 33.0], [176.553802, 19.0], [179.056198, 53.0], [180.783096, 21.0], [181.019806, 18.0], [183.030197, 27.0], [201.332901, 18.0], [211.076294, 200.0], [229.086807, 999.0], [230.090195, 125.0], [231.030106, 26.0], [263.223999, 20.0], [307.490295, 20.0], [348.177185, 22.0], [351.036011, 47.0], [409.150909, 39.0], [441.818695, 24.0], [519.72113, 20.0], [551.301086, 25.0], [637.245911, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 736.441 Da; putative annotation: N/A; putative formula: C51H61O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342427", "EXTRACTSCAN": "20888", "SCANS": "20888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdw-9701100140-24071974aed98e0e02bd"}, "peaks": [[62.941502, 142.0], [71.012703, 658.0], [85.028503, 208.0], [89.023499, 771.0], [92.995399, 104.0], [95.0131, 127.0], [101.0233, 489.0], [113.0233, 498.0], [142.026505, 250.0], [143.0336, 201.0], [181.740295, 137.0], [189.1203, 125.0], [303.165405, 422.0], [441.336792, 307.0], [567.370789, 201.0], [717.422974, 225.0], [897.486877, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 854.2858 Da; putative annotation: N/A; putative formula: C50H47O11P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1051.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F4:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342428", "EXTRACTSCAN": "20889", "SCANS": "20889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ng-0903010000-6225006414cecd6dd1fc"}, "peaks": [[55.037899, 50.0], [71.013, 52.0], [76.397003, 50.0], [91.917, 81.0], [137.023895, 65.0], [153.019501, 136.0], [153.055695, 140.0], [168.042892, 935.0], [181.014496, 234.0], [182.022202, 171.0], [183.029907, 74.0], [183.066406, 426.0], [196.037796, 95.0], [197.045395, 960.0], [242.856995, 60.0], [250.880707, 79.0], [326.064606, 126.0], [341.087402, 999.0], [525.161621, 606.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 270.1487 Da; putative annotation: N/A; putative formula: C15H18N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097174_n:scan:993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342429", "EXTRACTSCAN": "20890", "SCANS": "20890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5790100000-9622c77f5ad393e404c4"}, "peaks": [[55.433201, 62.0], [59.012402, 343.0], [71.012398, 149.0], [73.027901, 87.0], [75.258499, 63.0], [76.611, 67.0], [89.022797, 123.0], [96.645203, 60.0], [99.0439, 140.0], [101.023003, 227.0], [103.038803, 67.0], [106.4338, 66.0], [108.516701, 70.0], [119.033897, 80.0], [131.033295, 67.0], [143.033905, 76.0], [170.545395, 75.0], [171.065399, 146.0], [174.008301, 80.0], [175.097198, 218.0], [181.326706, 81.0], [183.922699, 69.0], [186.033295, 75.0], [205.072296, 186.0], [207.138199, 382.0], [251.128906, 999.0], [269.139404, 211.0], [301.28891, 84.0], [379.754303, 78.0], [431.1922, 123.0], [435.628815, 78.0], [438.617004, 91.0], [580.48468, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 113.0835 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342430", "EXTRACTSCAN": "20891", "SCANS": "20891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-b7cd8330fe4e0d4a09c2"}, "peaks": [[87.046204, 18.0], [89.023804, 27.0], [97.055801, 23.0], [98.731903, 19.0], [99.046402, 227.0], [101.025299, 144.0], [111.035004, 23.0], [113.027298, 28.0], [119.035301, 21.0], [125.097504, 18.0], [127.055801, 20.0], [130.088699, 467.0], [138.093597, 46.0], [140.108398, 315.0], [152.108704, 174.0], [154.051498, 19.0], [154.091797, 19.0], [161.012802, 33.0], [161.046097, 999.0], [164.105698, 58.0], [164.116196, 31.0], [170.117401, 60.0], [176.038101, 53.0], [178.067307, 25.0], [182.1203, 107.0], [182.135406, 25.0], [184.099792, 21.0], [194.118607, 180.0], [200.052902, 18.0], [202.075699, 22.0], [202.107895, 102.0], [212.128601, 38.0], [213.095795, 19.0], [214.107101, 113.0], [222.062103, 23.0], [230.143707, 30.0], [256.116302, 80.0], [274.128998, 174.0], [292.138611, 50.0], [292.161194, 95.0], [334.147705, 20.0], [336.106201, 36.0], [338.09079, 18.0], [364.164001, 162.0], [410.194885, 62.0], [436.196991, 23.0], [454.140594, 56.0], [454.177185, 39.0], [454.193115, 97.0], [454.216614, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 524.2005 Da; putative annotation: N/A; putative formula: C24H32N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-B-CC:scan:7335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342431", "EXTRACTSCAN": "20892", "SCANS": "20892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-1900000000-7c60655e2f8f3bd8471d"}, "peaks": [[55.973, 36.0], [56.335098, 39.0], [92.1064, 94.0], [92.112198, 70.0], [121.028, 103.0], [132.642395, 38.0], [134.036102, 719.0], [141.876999, 43.0], [149.059402, 76.0], [152.309998, 43.0], [175.039993, 58.0], [175.320999, 43.0], [193.049896, 999.0], [237.433807, 57.0], [362.364197, 47.0], [387.598206, 45.0], [408.085785, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-[[(2S,3R,11bR)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one (delta mass: 45.9898 Da; putative annotation: N/A; putative formula: CH2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC04:scan:42514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342432", "EXTRACTSCAN": "20893", "SCANS": "20893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900000-02edb967789d8e2c4ec7"}, "peaks": [[417.2258, 616.0], [417.245209, 693.0], [417.936798, 63.0], [419.760895, 121.0], [445.239899, 330.0], [445.239899, 611.0], [448.235291, 999.0], [449.234894, 78.0], [450.889801, 315.0], [462.306885, 179.0], [463.239899, 558.0], [463.243408, 495.0], [463.243408, 863.0], [463.253601, 747.0], [463.281006, 567.0], [463.804291, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 284.1774 Da; putative annotation: N/A; putative formula: C19H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run581:scan:3294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342433", "EXTRACTSCAN": "20894", "SCANS": "20894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0057029000-d21022ac4e480731bc28"}, "peaks": [[202.078796, 90.0], [243.175507, 99.0], [283.170502, 182.0], [287.165314, 375.0], [297.149811, 13.0], [299.165192, 39.0], [301.180786, 15.0], [313.144714, 19.0], [315.160187, 27.0], [331.15509, 999.0], [331.191711, 37.0], [569.134277, 18.0], [585.358521, 288.0], [597.321777, 35.0], [615.140198, 40.0], [615.331726, 944.0], [615.373596, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 163.0278 Da; putative annotation: N/A; putative formula: CH5N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:6278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342434", "EXTRACTSCAN": "20895", "SCANS": "20895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-4903210000-fe9ea39719e8f9ab1356"}, "peaks": [[59.016399, 250.0], [71.011803, 500.0], [73.0261, 214.0], [78.958199, 500.0], [85.031197, 214.0], [86.029404, 214.0], [89.023102, 749.0], [95.009201, 214.0], [96.965797, 214.0], [98.030098, 214.0], [101.023399, 500.0], [102.028801, 250.0], [113.026398, 749.0], [114.026703, 749.0], [115.040398, 214.0], [125.0233, 214.0], [138.993607, 214.0], [143.030502, 250.0], [144.032303, 250.0], [149.049103, 214.0], [161.044495, 999.0], [162.048401, 250.0], [179.060593, 749.0], [180.052994, 250.0], [191.024597, 214.0], [221.060303, 214.0], [221.932495, 214.0], [222.074905, 214.0], [301.056213, 214.0], [305.088196, 214.0], [323.096497, 214.0], [325.186493, 214.0], [330.356598, 214.0], [342.107208, 214.0], [354.973389, 214.0], [362.014099, 214.0], [365.098389, 214.0], [383.097107, 214.0], [384.12381, 250.0], [399.922485, 214.0], [403.0849, 250.0], [408.080292, 214.0], [426.019806, 214.0], [438.390015, 214.0], [441.22229, 214.0], [473.071686, 214.0], [495.135895, 214.0], [504.132599, 749.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 472.3198 Da; putative annotation: N/A; putative formula: C30H48S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342435", "EXTRACTSCAN": "20896", "SCANS": "20896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000m-9520200000-5b3b63aca0299103e222"}, "peaks": [[57.033501, 141.0], [59.012798, 235.0], [68.997597, 49.0], [69.033501, 162.0], [71.012901, 308.0], [72.992104, 332.0], [73.028603, 197.0], [75.007797, 128.0], [83.012703, 66.0], [83.049103, 85.0], [85.028503, 459.0], [87.007797, 344.0], [87.0438, 185.0], [89.023201, 91.0], [95.012703, 144.0], [97.028503, 222.0], [99.007698, 760.0], [99.043999, 125.0], [101.0233, 119.0], [109.028603, 51.0], [111.044601, 51.0], [112.984596, 188.0], [113.023499, 501.0], [114.026802, 64.0], [121.028999, 62.0], [123.008003, 103.0], [123.080597, 55.0], [125.060402, 56.0], [131.033798, 59.0], [137.023605, 80.0], [141.018402, 999.0], [142.0215, 83.0], [149.095993, 59.0], [159.029404, 156.0], [216.800995, 370.0], [223.133698, 68.0], [267.125702, 55.0], [267.159393, 62.0], [289.144287, 178.0], [291.161285, 362.0], [292.163513, 90.0], [303.295807, 84.0], [315.194, 53.0], [321.206696, 97.0], [331.194092, 86.0], [489.25119, 57.0], [489.323608, 672.0], [490.3255, 228.0], [589.331421, 55.0], [649.348694, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 116.0835 Da; putative annotation: N/A; putative formula: C6H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:3681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342436", "EXTRACTSCAN": "20897", "SCANS": "20897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nml-5900000000-14261604ccac014daa2a"}, "peaks": [[58.2323, 121.0], [59.012798, 384.0], [62.7001, 115.0], [63.659901, 120.0], [71.012901, 320.0], [77.919701, 121.0], [79.712898, 107.0], [80.054001, 101.0], [80.421997, 122.0], [83.193199, 112.0], [87.873398, 116.0], [87.906998, 101.0], [88.041901, 126.0], [89.023201, 193.0], [89.117104, 117.0], [90.526703, 134.0], [95.013298, 127.0], [95.225098, 103.0], [96.008102, 407.0], [101.023499, 179.0], [101.059799, 867.0], [107.667702, 135.0], [108.560501, 139.0], [113.023399, 999.0], [114.018501, 257.0], [115.075401, 266.0], [119.034103, 176.0], [127.313499, 113.0], [129.066406, 122.0], [131.045303, 390.0], [135.044296, 122.0], [143.070496, 457.0], [145.828995, 123.0], [173.081406, 146.0], [185.354004, 129.0], [194.081802, 338.0], [197.536606, 113.0], [221.363007, 148.0], [252.735001, 124.0], [291.098114, 239.0], [309.109985, 534.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 115.028 Da; putative annotation: N/A; putative formula: C5HN5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_A:scan:495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342437", "EXTRACTSCAN": "20898", "SCANS": "20898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9620000000-39a0b962a1cf043b6354"}, "peaks": [[53.086899, 128.0], [59.012299, 999.0], [71.012604, 296.0], [71.548103, 948.0], [73.028099, 338.0], [73.195198, 127.0], [76.063904, 123.0], [85.028099, 277.0], [88.039101, 347.0], [101.023201, 649.0], [119.0158, 874.0], [127.773003, 149.0], [163.059998, 320.0], [175.042603, 230.0], [178.586304, 136.0], [195.721603, 144.0], [203.478607, 150.0], [223.523895, 135.0], [231.527206, 147.0], [238.111801, 140.0], [278.122498, 171.0], [295.228302, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 12.9892 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-15V:scan:24813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342438", "EXTRACTSCAN": "20899", "SCANS": "20899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-dc339a1f2ed18d2fa3fe"}, "peaks": [[59.0205, 65.0], [59.0294, 22.0], [71.0121, 36.0], [71.0186, 135.0], [81.034302, 38.0], [85.0289, 54.0], [89.026497, 151.0], [95.017097, 55.0], [101.024101, 132.0], [105.0345, 14.0], [113.025398, 244.0], [133.029495, 297.0], [134.0354, 284.0], [143.034103, 67.0], [149.024597, 69.0], [149.063904, 103.0], [150.030396, 69.0], [151.051697, 121.0], [152.916107, 229.0], [152.928604, 52.0], [161.046005, 431.0], [164.050293, 162.0], [174.904694, 192.0], [174.946304, 93.0], [177.016693, 19.0], [177.024704, 56.0], [177.078201, 75.0], [178.026596, 56.0], [178.044403, 188.0], [192.041702, 999.0], [192.066101, 470.0], [192.083893, 20.0], [192.105896, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 229.9582 Da; putative annotation: N/A; putative formula: C4H10O3P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342439", "EXTRACTSCAN": "20900", "SCANS": "20900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-6910000000-245261235336b89dd076"}, "peaks": [[55.895901, 113.0], [57.543701, 113.0], [58.453098, 111.0], [59.012402, 350.0], [71.012398, 688.0], [73.027901, 440.0], [78.957603, 412.0], [84.989197, 272.0], [89.023003, 368.0], [90.377998, 137.0], [91.800301, 298.0], [96.0075, 194.0], [96.968102, 261.0], [97.028, 640.0], [101.023201, 999.0], [102.158997, 128.0], [113.023201, 282.0], [113.034698, 167.0], [115.038498, 243.0], [116.299301, 138.0], [121.379402, 108.0], [124.909599, 112.0], [126.999802, 593.0], [127.050003, 129.0], [127.113899, 121.0], [129.853897, 131.0], [131.033707, 418.0], [131.044296, 243.0], [138.998993, 135.0], [141.015594, 601.0], [143.033707, 309.0], [145.097, 193.0], [154.061493, 169.0], [161.044296, 433.0], [182.055496, 123.0], [186.938004, 255.0], [202.1185, 146.0], [203.677307, 129.0], [221.065201, 708.0], [232.956696, 136.0], [243.048904, 168.0], [308.028107, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 36.0733 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC05_Hilic_neg:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342440", "EXTRACTSCAN": "20901", "SCANS": "20901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-1900000000-884a41333898919c7fc4"}, "peaks": [[65.013901, 140.0], [65.999298, 94.0], [67.028397, 38.0], [68.013496, 48.0], [73.032799, 60.0], [74.026703, 60.0], [83.050301, 32.0], [89.012199, 71.0], [90.016602, 44.0], [91.028099, 33.0], [95.028397, 108.0], [97.069603, 114.0], [98.073097, 35.0], [99.0802, 58.0], [105.047699, 48.0], [106.0214, 66.0], [106.044601, 36.0], [108.020798, 48.0], [109.003899, 97.0], [109.040298, 61.0], [111.079002, 226.0], [113.097801, 370.0], [116.037804, 38.0], [119.044899, 51.0], [123.082298, 90.0], [125.099297, 143.0], [126.103798, 254.0], [130.085999, 40.0], [133.002396, 40.0], [133.035706, 47.0], [133.051605, 161.0], [134.867706, 67.0], [141.029099, 55.0], [141.090805, 69.0], [143.030701, 153.0], [143.071106, 83.0], [143.132004, 42.0], [144.026199, 70.0], [144.050797, 84.0], [144.100098, 84.0], [147.045395, 183.0], [151.026199, 999.0], [157.089905, 196.0], [160.013, 59.0], [160.048706, 95.0], [160.060196, 59.0], [169.107498, 45.0], [187.088104, 71.0], [187.099701, 206.0], [187.115295, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 29.4388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:5482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342441", "EXTRACTSCAN": "20902", "SCANS": "20902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-5900000000-e32f7f334b8345ab9b06"}, "peaks": [[57.033199, 51.0], [58.0285, 954.0], [59.012501, 999.0], [71.012398, 311.0], [72.991699, 89.0], [73.028099, 143.0], [74.023399, 29.0], [75.007301, 153.0], [82.028297, 32.0], [83.012398, 49.0], [83.059898, 40.0], [84.043999, 207.0], [85.028, 291.0], [89.022903, 241.0], [97.028, 37.0], [98.023102, 70.0], [101.022903, 274.0], [101.070602, 131.0], [103.038597, 54.0], [109.039398, 70.0], [113.023003, 131.0], [114.054604, 96.0], [115.038803, 36.0], [116.070297, 216.0], [119.033501, 916.0], [120.036797, 46.0], [120.044296, 29.0], [125.070602, 861.0], [126.029701, 34.0], [126.074203, 61.0], [126.999802, 76.0], [127.049896, 782.0], [128.033997, 195.0], [128.053497, 46.0], [131.033905, 42.0], [140.070404, 59.0], [140.081604, 40.0], [142.050003, 44.0], [143.081604, 61.0], [145.060593, 759.0], [146.063995, 38.0], [150.018005, 34.0], [156.065399, 47.0], [169.060806, 161.0], [176.928604, 33.0], [178.982498, 63.0], [179.055405, 49.0], [181.071106, 69.0], [182.026901, 52.0], [187.071594, 346.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 180.0398 Da; putative annotation: Syringic acid; putative formula: C9H8O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G2:scan:75", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342442", "EXTRACTSCAN": "20903", "SCANS": "20903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-cbf11da7d30ea200054a"}, "peaks": [[57.033901, 30.0], [59.010399, 13.0], [59.013199, 203.0], [68.995102, 34.0], [71.013298, 150.0], [72.9925, 11.0], [75.008301, 20.0], [83.049797, 12.0], [85.028999, 26.0], [87.0084, 26.0], [89.024101, 328.0], [97.029198, 17.0], [99.008301, 15.0], [99.044403, 15.0], [101.0242, 98.0], [106.005898, 11.0], [109.029404, 13.0], [109.065903, 24.0], [111.008797, 20.0], [111.045502, 16.0], [112.985703, 154.0], [113.024399, 95.0], [115.0401, 23.0], [119.034897, 45.0], [121.029602, 152.0], [123.045303, 43.0], [125.024498, 14.0], [131.035202, 15.0], [135.044693, 17.0], [137.024506, 50.0], [138.032303, 50.0], [139.040207, 16.0], [143.035507, 24.0], [151.040298, 23.0], [153.018997, 11.0], [153.055801, 340.0], [153.091797, 12.0], [161.045593, 17.0], [166.998901, 25.0], [175.097794, 15.0], [179.055496, 55.0], [182.022293, 177.0], [195.030197, 22.0], [197.024597, 40.0], [197.045502, 999.0], [197.082108, 34.0], [215.091904, 13.0], [221.067001, 15.0], [341.108398, 19.0], [377.087799, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 314.1888 Da; putative annotation: 15,16-Epoxy-2-hydroxy-3,13(16),14-clerodatrien-18-oic acid; putative formula: C20H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D010d-14:scan:1692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342443", "EXTRACTSCAN": "20904", "SCANS": "20904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5391020000-52d7528f311d53092220"}, "peaks": [[59.012501, 87.0], [69.032997, 11.0], [71.012497, 85.0], [72.991699, 48.0], [73.027702, 14.0], [75.007401, 137.0], [85.028198, 106.0], [87.0075, 43.0], [89.023102, 21.0], [95.012398, 37.0], [97.028297, 55.0], [99.0075, 43.0], [101.023003, 10.0], [103.002403, 30.0], [113.023201, 191.0], [115.002296, 22.0], [117.017799, 16.0], [129.018204, 19.0], [131.033203, 10.0], [175.024002, 34.0], [193.035095, 35.0], [244.1465, 19.0], [285.186188, 30.0], [287.201904, 999.0], [288.205414, 48.0], [331.191986, 223.0], [463.233795, 59.0], [507.223694, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 550.3146 Da; putative annotation: Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide; putative formula: C30H46O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342444", "EXTRACTSCAN": "20905", "SCANS": "20905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000e-9400020000-5bbe27b56fa340c314d2"}, "peaks": [[57.033401, 253.0], [59.012798, 332.0], [64.512802, 125.0], [68.994598, 164.0], [69.0336, 220.0], [71.012703, 461.0], [71.049004, 170.0], [72.991997, 362.0], [73.028397, 397.0], [75.007797, 130.0], [83.049004, 268.0], [85.028503, 794.0], [87.007698, 477.0], [87.0439, 383.0], [89.023201, 152.0], [95.012604, 209.0], [97.028503, 261.0], [97.0644, 134.0], [99.007698, 999.0], [99.044296, 513.0], [111.007202, 121.0], [111.043602, 172.0], [112.984398, 266.0], [113.023399, 608.0], [121.028603, 138.0], [123.0075, 132.0], [123.043602, 124.0], [123.080803, 127.0], [125.060303, 140.0], [141.0186, 996.0], [159.028702, 209.0], [163.038895, 134.0], [213.112198, 127.0], [221.117599, 112.0], [224.421295, 169.0], [459.311798, 187.0], [503.300293, 248.0], [505.316315, 162.0], [521.305115, 156.0], [522.314819, 142.0], [531.294189, 175.0], [547.293823, 317.0], [549.305725, 439.0], [565.2995, 354.0], [566.307922, 119.0], [591.315186, 155.0], [691.334778, 364.0], [707.327515, 205.0], [709.337891, 134.0], [725.330505, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 252.0994 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:3124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342445", "EXTRACTSCAN": "20906", "SCANS": "20906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h50-9630000000-763e7d78731b1055681b"}, "peaks": [[54.2743, 204.0], [59.012402, 712.0], [62.627701, 192.0], [63.795399, 195.0], [69.667099, 205.0], [71.012398, 413.0], [72.991501, 269.0], [73.711197, 175.0], [75.007103, 396.0], [85.028, 999.0], [86.360901, 187.0], [95.0121, 285.0], [99.0075, 352.0], [105.009804, 238.0], [112.492104, 222.0], [113.022903, 818.0], [129.139999, 219.0], [130.674103, 219.0], [135.043701, 487.0], [144.475296, 190.0], [149.059097, 327.0], [174.067596, 373.0], [176.047897, 263.0], [214.721298, 244.0], [251.056, 314.0], [251.092606, 994.0], [427.123901, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1044.5147 Da; putative annotation: (2S,3R,4R,5R,6S)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1'S,2S,4'S,5S,7'R,9'S,13'R,16'S)-5,7',9',13'-tetramethyl-5-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)-5'-oxaspiro[oxolane-2,6'-pentacyclo[10.8.0.0,?.0?,?.0,?]icosan]-18'-eneoxy]oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-methyloxane-3,4,5-triol; putative formula: C51H80O22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1205.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342446", "EXTRACTSCAN": "20907", "SCANS": "20907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-1920000000-4552c35fda4825808397"}, "peaks": [[85.028702, 277.0], [89.023598, 238.0], [98.863701, 88.0], [101.0233, 516.0], [108.146004, 83.0], [110.703201, 80.0], [113.023399, 610.0], [125.023903, 166.0], [125.844597, 110.0], [131.731995, 95.0], [143.034195, 137.0], [161.044601, 999.0], [171.577698, 99.0], [218.199005, 232.0], [218.224304, 600.0], [303.156708, 148.0], [435.212494, 123.0], [602.822021, 98.0], [682.161926, 108.0], [692.44342, 94.0], [814.122009, 89.0], [955.492615, 263.0], [1117.553955, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-hydroxy-6-methoxy-3-benzylhydroquinolin-2-one CollisionEnergy:205060 (delta mass: 43.9902 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_5RF9237_NEG:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342447", "EXTRACTSCAN": "20908", "SCANS": "20908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0094000000-819fcc5ba3ae9be50856"}, "peaks": [[68.348999, 13.0], [68.352898, 15.0], [184.039398, 59.0], [193.050293, 11.0], [249.078995, 16.0], [261.37149, 10.0], [264.068115, 25.0], [265.074493, 319.0], [280.098114, 999.0], [324.087799, 757.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 1042.3447 Da; putative annotation: N/A; putative formula: C79H46O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1383.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_GG10_01_3061:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342448", "EXTRACTSCAN": "20909", "SCANS": "20909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029000000-b74cc0bbfa0633363468"}, "peaks": [[237.089294, 15.0], [239.069305, 32.0], [241.048401, 10.0], [251.074295, 14.0], [252.078003, 74.0], [267.063599, 158.0], [267.103394, 108.0], [268.108002, 19.0], [269.051788, 12.0], [282.089813, 31.0], [283.058289, 41.0], [297.114502, 53.0], [311.057587, 441.0], [312.05481, 54.0], [324.064697, 11.0], [326.077301, 139.0], [341.103394, 999.0], [342.107208, 91.0], [343.115204, 12.0], [385.092499, 168.0], [386.098511, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 926.4052 Da; putative annotation: N/A; putative formula: C42H59N10O12P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1105.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_GG2_01_3232:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342449", "EXTRACTSCAN": "20910", "SCANS": "20910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114j-6900003020-c9ef39e2bd5154d59150"}, "peaks": [[89.021896, 168.0], [101.023804, 311.0], [102.323196, 40.0], [113.026299, 390.0], [119.033401, 147.0], [126.025703, 156.0], [131.034302, 129.0], [143.035995, 291.0], [149.0439, 132.0], [153.057602, 102.0], [161.047607, 235.0], [187.065002, 143.0], [345.116486, 98.0], [446.980988, 38.0], [455.128815, 130.0], [603.319275, 742.0], [604.345215, 117.0], [711.33783, 93.0], [773.44812, 83.0], [897.407471, 616.0], [898.459778, 31.0], [927.357178, 63.0], [927.419495, 150.0], [1059.463623, 999.0], [1059.549194, 108.0], [1060.465088, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 322.1268 Da; putative annotation: N/A; putative formula: C16H23N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342450", "EXTRACTSCAN": "20911", "SCANS": "20911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9210200000-727aba5fa17ed77e2778"}, "peaks": [[50.230801, 103.0], [55.377998, 95.0], [59.012798, 299.0], [71.012703, 412.0], [72.991997, 317.0], [73.028297, 168.0], [75.0075, 385.0], [76.364998, 99.0], [81.033798, 125.0], [83.012497, 123.0], [85.028397, 449.0], [87.007599, 356.0], [89.023598, 995.0], [97.028503, 253.0], [99.044197, 169.0], [101.0233, 358.0], [113.023201, 432.0], [115.039299, 156.0], [123.044502, 152.0], [127.038902, 218.0], [183.421402, 121.0], [221.805206, 462.0], [263.078308, 121.0], [361.917206, 123.0], [411.091095, 232.0], [411.15329, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 161.0202 Da; putative annotation: N/A; putative formula: C3H-1N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_H5_n:scan:19", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342451", "EXTRACTSCAN": "20912", "SCANS": "20912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-9423000000-7f0fce1f58ec9239f4d9"}, "peaks": [[50.2103, 12.0], [52.097401, 12.0], [53.763401, 13.0], [55.765999, 13.0], [56.973202, 14.0], [59.0327, 13.0], [62.531399, 13.0], [69.708603, 17.0], [73.171501, 17.0], [73.992798, 17.0], [75.443901, 14.0], [76.045403, 14.0], [78.957603, 999.0], [82.981003, 16.0], [93.044403, 248.0], [95.894997, 20.0], [96.968201, 632.0], [102.955498, 24.0], [110.034698, 108.0], [110.231697, 14.0], [112.005302, 15.0], [116.141899, 16.0], [149.075897, 15.0], [160.961395, 41.0], [164.357697, 17.0], [167.567902, 18.0], [168.989594, 29.0], [176.994995, 102.0], [183.247803, 18.0], [190.971802, 211.0], [195.005707, 359.0], [195.013794, 26.0], [197.694, 19.0], [213.004196, 100.0], [215.923492, 20.0], [230.914001, 16.0], [232.572601, 16.0], [263.044189, 51.0], [267.015411, 38.0], [283.483887, 16.0], [285.026001, 288.0], [294.380005, 20.0], [295.10141, 22.0], [306.049805, 727.0], [328.032288, 130.0], [359.352997, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 162.0184 Da; putative annotation: N/A; putative formula: C6H12O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:7040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342452", "EXTRACTSCAN": "20913", "SCANS": "20913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-1593000000-6af3a6c2d8e781774236"}, "peaks": [[59.013199, 96.0], [96.9599, 436.0], [107.050201, 98.0], [111.008797, 121.0], [125.0242, 220.0], [125.956802, 90.0], [149.024307, 120.0], [161.093704, 90.0], [163.003494, 107.0], [163.039795, 119.0], [167.071304, 145.0], [169.014297, 391.0], [175.9776, 89.0], [177.019196, 153.0], [178.998398, 164.0], [183.029907, 206.0], [187.040207, 123.0], [189.019501, 113.0], [190.026993, 128.0], [191.034805, 115.0], [193.014008, 148.0], [203.034607, 122.0], [214.481293, 88.0], [216.006195, 344.0], [217.014099, 999.0], [218.993195, 145.0], [231.029297, 390.0], [241.002106, 794.0], [242.006104, 125.0], [242.9935, 160.0], [249.039993, 134.0], [259.025085, 276.0], [261.004303, 144.0], [275.019287, 449.0], [276.027191, 88.0], [277.03479, 93.0], [279.211609, 89.0], [285.604095, 102.0], [300.999298, 132.0], [303.014893, 311.0], [310.03891, 92.0], [321.025604, 193.0], [351.036011, 104.0], [357.390198, 100.0], [363.036499, 101.0], [393.047089, 226.0], [393.547302, 153.0], [394.361694, 103.0], [423.055206, 136.0], [424.997894, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of adrenaline - 40.0 eV (delta mass: 147.9811 Da; putative annotation: N/A; putative formula: C8H4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:4110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342453", "EXTRACTSCAN": "20914", "SCANS": "20914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-1920000000-f8250bee725ee4c1fa7c"}, "peaks": [[58.995098, 341.0], [124.038597, 348.0], [124.053001, 199.0], [127.019402, 151.0], [134.057999, 207.0], [162.055206, 114.0], [164.069504, 571.0], [196.045593, 999.0], [270.028107, 733.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 52.9425 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342454", "EXTRACTSCAN": "20915", "SCANS": "20915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-e94b0883ade67599a895"}, "peaks": [[59.012699, 74.0], [71.012703, 39.0], [76.8451, 24.0], [82.871696, 24.0], [88.480103, 27.0], [107.048798, 26.0], [118.839699, 24.0], [121.028702, 44.0], [135.043198, 25.0], [137.9953, 67.0], [139.002701, 29.0], [147.044403, 169.0], [149.0233, 55.0], [155.081497, 55.0], [161.023895, 41.0], [164.070908, 999.0], [175.994705, 23.0], [176.011002, 134.0], [177.0186, 106.0], [179.033493, 39.0], [189.018997, 46.0], [189.074707, 37.0], [191.035202, 55.0], [191.068802, 51.0], [192.066498, 29.0], [207.029602, 41.0], [217.069901, 77.0], [235.024902, 390.0], [235.062607, 49.0], [235.080994, 38.0], [235.110504, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 264.0591 Da; putative annotation: N/A; putative formula: C8H12N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342455", "EXTRACTSCAN": "20916", "SCANS": "20916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9221000000-4e94d1a28ba274d1ceb4"}, "peaks": [[51.8041, 125.0], [59.012901, 221.0], [61.987202, 999.0], [71.012802, 210.0], [81.426903, 152.0], [89.023201, 693.0], [101.023499, 150.0], [116.932297, 139.0], [163.059998, 223.0], [181.071503, 148.0], [220.3741, 403.0], [221.067093, 267.0], [306.198792, 195.0], [377.323608, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 939.9817 Da; putative annotation: N/A; putative formula: C29H28N6O18S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1101.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_GA7_01_8308:scan:365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342456", "EXTRACTSCAN": "20917", "SCANS": "20917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-1902000001-0ee547f61f077ccbabbb"}, "peaks": [[71.014397, 101.0], [83.018898, 87.0], [85.033897, 168.0], [97.028503, 219.0], [101.023499, 999.0], [109.028397, 117.0], [113.0242, 332.0], [115.042099, 407.0], [119.037804, 82.0], [125.023903, 286.0], [129.0186, 82.0], [131.035706, 274.0], [133.006195, 86.0], [133.200394, 111.0], [134.871597, 94.0], [141.018295, 119.0], [143.034103, 336.0], [143.105301, 113.0], [145.047195, 105.0], [147.945908, 138.0], [159.027695, 166.0], [161.044098, 440.0], [163.060394, 80.0], [165.035004, 96.0], [178.9767, 79.0], [179.047104, 183.0], [183.029205, 88.0], [193.122803, 90.0], [205.070206, 274.0], [281.249512, 80.0], [303.201385, 91.0], [305.159393, 739.0], [306.167114, 210.0], [317.154694, 126.0], [333.150513, 86.0], [573.349304, 146.0], [611.305481, 137.0], [651.364929, 127.0], [659.012207, 86.0], [757.363403, 154.0], [758.351685, 92.0], [759.374878, 175.0], [901.455994, 259.0], [901.955383, 248.0], [902.920227, 104.0], [941.46051, 165.0], [959.496887, 102.0], [1045.484863, 76.0], [1054.555664, 87.0], [1055.044922, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzamide, N-1H-indol-5-yl- (delta mass: 43.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-rf:scan:2163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342457", "EXTRACTSCAN": "20918", "SCANS": "20918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2690000000-c2182a34f08d60993d63"}, "peaks": [[59.019501, 86.0], [65.995796, 73.0], [68.010101, 73.0], [69.043198, 73.0], [72.986603, 73.0], [78.979698, 73.0], [80.965401, 73.0], [87.0495, 73.0], [89.024902, 73.0], [96.959503, 86.0], [97.064697, 86.0], [112.978104, 73.0], [116.050598, 73.0], [121.063499, 73.0], [122.042702, 73.0], [123.994301, 86.0], [125.0215, 171.0], [129.055893, 73.0], [131.039993, 73.0], [133.024704, 73.0], [134.996506, 73.0], [136.027206, 86.0], [137.035507, 86.0], [139.013596, 73.0], [141.097595, 73.0], [143.050797, 73.0], [147.074203, 73.0], [149.063095, 73.0], [150.015198, 73.0], [169.057404, 73.0], [176.052094, 86.0], [192.005997, 86.0], [193.062897, 86.0], [198.902206, 86.0], [199.142105, 86.0], [206.079498, 171.0], [207.024796, 73.0], [211.064301, 86.0], [216.021896, 86.0], [217.091202, 86.0], [233.053802, 171.0], [234.071899, 171.0], [235.083603, 999.0], [239.1064, 73.0], [243.115204, 73.0], [251.041306, 86.0], [260.914215, 86.0], [275.03421, 73.0], [279.071808, 257.0], [279.233795, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ329955 Dopamine|4-(2-aminoethyl)benzene-1,2-diol (delta mass: 132.0515 Da; putative annotation: N/A; putative formula: C6H13O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:3868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342458", "EXTRACTSCAN": "20919", "SCANS": "20919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390000000-02fe8a10925d915e0117"}, "peaks": [[93.0345, 93.0], [94.037804, 54.0], [106.0411, 34.0], [107.044403, 16.0], [118.0298, 37.0], [119.032997, 31.0], [120.020103, 68.0], [121.023697, 30.0], [131.037506, 200.0], [132.040802, 209.0], [133.048599, 11.0], [144.045395, 14.0], [145.048996, 12.0], [159.032501, 17.0], [160.035904, 15.0], [198.076294, 11.0], [199.074707, 13.0], [199.084106, 11.0], [200.078201, 27.0], [222.076202, 12.0], [223.079498, 17.0], [225.067093, 77.0], [226.070404, 369.0], [229.117294, 17.0], [239.053497, 16.0], [253.073105, 163.0], [254.076599, 999.0], [255.085403, 39.0], [256.092285, 71.0], [268.092499, 18.0], [284.123413, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2',3',5',6'-tetrachlorobiphenyl (delta mass: 187.196 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_10:scan:25852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342459", "EXTRACTSCAN": "20920", "SCANS": "20920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0386900000-66de8de3f49ea9148a07"}, "peaks": [[167.373001, 269.0], [168.200302, 172.0], [202.840897, 168.0], [202.840897, 999.0], [304.900391, 444.0], [378.07489, 465.0], [456.13089, 383.0], [456.13089, 476.0], [457.142609, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 428.1679 Da; putative annotation: N/A; putative formula: C20H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098376_n:scan:929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342460", "EXTRACTSCAN": "20921", "SCANS": "20921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7358190000-ba8e9e69067a328d9539"}, "peaks": [[59.012402, 294.0], [71.012398, 191.0], [72.991699, 53.0], [73.027802, 22.0], [85.027901, 40.0], [89.022903, 201.0], [99.007301, 19.0], [101.022797, 33.0], [111.007401, 20.0], [113.023003, 39.0], [137.022903, 42.0], [138.030807, 20.0], [151.038803, 39.0], [152.046295, 41.0], [153.054306, 52.0], [167.070297, 35.0], [181.050003, 25.0], [194.058502, 19.0], [197.0448, 36.0], [205.088104, 19.0], [211.096497, 40.0], [219.102005, 42.0], [231.102493, 40.0], [233.114395, 21.0], [234.126404, 75.0], [246.124893, 54.0], [249.149506, 21.0], [261.112701, 20.0], [262.120087, 20.0], [264.135101, 19.0], [273.113098, 27.0], [278.116486, 42.0], [279.1604, 41.0], [287.130493, 22.0], [291.122894, 89.0], [293.137787, 53.0], [305.139313, 39.0], [308.126495, 123.0], [309.135193, 20.0], [317.104095, 20.0], [318.106812, 21.0], [323.150085, 197.0], [335.114105, 39.0], [341.160492, 31.0], [349.129211, 118.0], [367.139893, 304.0], [473.200714, 25.0], [481.16629, 19.0], [499.182587, 164.0], [517.192505, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 84.0576 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342461", "EXTRACTSCAN": "20922", "SCANS": "20922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9540000000-08e3d52063c28511ce4c"}, "peaks": [[57.033401, 91.0], [59.012798, 870.0], [69.033501, 513.0], [71.012901, 193.0], [71.049202, 64.0], [72.991997, 227.0], [73.028702, 345.0], [75.007797, 273.0], [81.0336, 90.0], [83.049103, 203.0], [85.028503, 259.0], [87.007797, 195.0], [87.044296, 233.0], [89.023598, 95.0], [95.049103, 267.0], [97.028297, 134.0], [97.065102, 165.0], [99.007797, 77.0], [99.044197, 167.0], [101.023499, 126.0], [101.059898, 81.0], [109.028603, 81.0], [111.044296, 187.0], [111.080704, 72.0], [113.023598, 69.0], [113.0597, 98.0], [115.039101, 212.0], [123.044197, 88.0], [125.059998, 85.0], [127.039398, 109.0], [127.075699, 89.0], [129.054794, 140.0], [137.060303, 89.0], [137.096405, 80.0], [139.075897, 263.0], [141.054901, 193.0], [153.055496, 67.0], [157.049896, 227.0], [167.070602, 84.0], [181.085907, 127.0], [183.065994, 163.0], [185.079102, 63.0], [199.097198, 131.0], [201.1129, 86.0], [220.575302, 261.0], [229.071594, 66.0], [243.0896, 196.0], [243.123001, 134.0], [261.097504, 999.0], [261.133392, 652.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 564.5038 Da; putative annotation: N/A; putative formula: C36H69O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.526000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:10414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342462", "EXTRACTSCAN": "20923", "SCANS": "20923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-4190000010-4d0d356ca7202329c923"}, "peaks": [[62.773602, 119.0], [70.905701, 127.0], [78.957703, 694.0], [85.419098, 136.0], [92.221199, 607.0], [96.968803, 180.0], [124.879898, 142.0], [152.994507, 443.0], [171.121597, 139.0], [176.976105, 133.0], [223.000397, 223.0], [227.200302, 624.0], [241.009903, 999.0], [255.231598, 415.0], [258.216309, 166.0], [259.018005, 161.0], [269.246704, 699.0], [297.27771, 713.0], [374.406189, 158.0], [516.955322, 154.0], [823.524719, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 281.8926 Da; putative annotation: N/A; putative formula: C10H2O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.949000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342463", "EXTRACTSCAN": "20924", "SCANS": "20924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-b1d401edeabd8acd49c9"}, "peaks": [[71.012703, 294.0], [72.007698, 20.0], [72.991699, 56.0], [73.028198, 25.0], [75.007698, 20.0], [85.028099, 78.0], [87.007599, 118.0], [89.017899, 30.0], [89.0233, 718.0], [96.958702, 28.0], [96.968399, 20.0], [99.007301, 27.0], [101.0233, 533.0], [103.0028, 202.0], [105.018204, 135.0], [111.007698, 101.0], [113.0233, 188.0], [115.002296, 61.0], [116.927597, 770.0], [117.927498, 153.0], [118.049797, 166.0], [118.930397, 144.0], [119.033997, 999.0], [120.0373, 21.0], [120.926201, 27.0], [121.028, 58.0], [125.022797, 98.0], [128.033905, 22.0], [130.0495, 27.0], [131.033401, 68.0], [133.013397, 361.0], [143.033707, 97.0], [145.013199, 123.0], [149.0448, 701.0], [150.047897, 24.0], [161.045105, 110.0], [173.008499, 24.0], [178.949097, 127.0], [179.055603, 213.0], [191.018494, 125.0], [195.049805, 25.0], [235.082504, 101.0], [253.091797, 95.0], [263.076996, 20.0], [266.939209, 69.0], [284.949493, 28.0], [326.962585, 22.0], [341.10849, 28.0], [415.146088, 261.0], [416.146393, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 104.0178 Da; putative annotation: N/A; putative formula: C7H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P13:scan:26764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342464", "EXTRACTSCAN": "20925", "SCANS": "20925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0490000000-887fbb6374e08449897b"}, "peaks": [[126.016701, 531.0], [128.031494, 871.0], [153.025803, 460.0], [154.821793, 80.0], [158.003403, 224.0], [158.003403, 412.0], [169.057907, 336.0], [169.365906, 56.0], [171.024307, 96.0], [182.996902, 344.0], [185.012207, 244.0], [185.016602, 519.0], [185.053299, 240.0], [186.038101, 376.0], [187.038605, 472.0], [211.018799, 284.0], [213.038696, 320.0], [213.0457, 256.0], [213.048004, 196.0], [213.048004, 320.0], [213.048004, 336.0], [213.048004, 555.0], [213.289307, 40.0], [228.011093, 507.0], [229.044098, 280.0], [231.005798, 316.0], [254.973007, 40.0], [255.018707, 456.0], [255.023804, 328.0], [256.248413, 40.0], [257.019714, 52.0], [257.029907, 256.0], [257.029907, 308.0], [257.035004, 396.0], [257.035004, 420.0], [257.037506, 216.0], [257.037506, 280.0], [257.037506, 292.0], [257.037506, 396.0], [257.037506, 420.0], [257.037506, 999.0], [257.040009, 196.0], [257.040009, 308.0], [257.040009, 484.0], [257.040009, 683.0], [257.042603, 392.0], [257.042603, 488.0], [257.057892, 92.0], [257.068115, 40.0], [257.48349, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 92.0273 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342465", "EXTRACTSCAN": "20926", "SCANS": "20926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9700000000-4ae35df65f65a49685e2"}, "peaks": [[55.017601, 19.0], [57.033199, 64.0], [58.0284, 246.0], [59.012501, 340.0], [67.017403, 13.0], [68.996696, 24.0], [71.012398, 176.0], [72.991699, 41.0], [73.028, 23.0], [75.007301, 176.0], [83.0121, 16.0], [84.043999, 33.0], [85.028, 380.0], [85.033203, 14.0], [87.007301, 106.0], [89.022903, 91.0], [95.012398, 93.0], [96.001198, 21.0], [96.007599, 999.0], [96.991501, 48.0], [99.007401, 139.0], [101.022903, 14.0], [103.002197, 26.0], [108.020203, 74.0], [109.015999, 18.0], [109.028099, 746.0], [111.007103, 13.0], [112.039101, 11.0], [113.023003, 269.0], [113.033897, 45.0], [115.002098, 30.0], [117.017998, 98.0], [123.007599, 24.0], [127.0504, 12.0], [128.024094, 13.0], [128.033997, 531.0], [128.043594, 14.0], [129.017593, 49.0], [155.044998, 389.0], [157.013199, 13.0], [175.0242, 28.0], [182.0448, 72.0], [226.034195, 23.0], [285.036407, 23.0], [285.065491, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 464.2877 Da; putative annotation: N/A; putative formula: C27H45O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342466", "EXTRACTSCAN": "20927", "SCANS": "20927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4943402000-aa85def868d7f470ba29"}, "peaks": [[51.602901, 34.0], [59.0135, 138.0], [62.880402, 32.0], [65.879303, 32.0], [66.761597, 33.0], [71.013702, 144.0], [85.029198, 204.0], [87.008598, 125.0], [89.024002, 87.0], [92.059898, 59.0], [92.065102, 88.0], [99.008102, 46.0], [101.0242, 48.0], [113.024399, 999.0], [131.034607, 56.0], [134.395996, 37.0], [137.841202, 41.0], [145.061996, 55.0], [157.014099, 63.0], [175.024506, 424.0], [179.245605, 44.0], [193.035004, 223.0], [211.039703, 213.0], [211.133896, 460.0], [269.150696, 351.0], [337.881714, 45.0], [386.172394, 114.0], [387.07251, 80.0], [387.165009, 472.0], [433.222809, 420.0], [449.646698, 59.0], [477.212402, 568.0], [590.651489, 43.0], [657.275879, 636.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 27.0114 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D003d-14:scan:2331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342467", "EXTRACTSCAN": "20928", "SCANS": "20928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4940000000-1157a6b907e279f1fa5b"}, "peaks": [[61.833599, 157.0], [65.012901, 148.0], [78.045601, 232.0], [82.039597, 175.0], [83.889801, 155.0], [94.016998, 183.0], [102.516296, 180.0], [106.039803, 999.0], [107.035103, 231.0], [116.927696, 196.0], [121.991402, 200.0], [159.066803, 228.0], [186.077499, 246.0], [210.078003, 394.0], [225.091003, 274.0], [241.187698, 197.0], [252.096893, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 242.1881 Da; putative annotation: N/A; putative formula: C14H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342468", "EXTRACTSCAN": "20929", "SCANS": "20929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9142000000-6fe0e97757fa5daae8aa"}, "peaks": [[50.6604, 69.0], [52.096199, 64.0], [52.2495, 65.0], [52.252201, 61.0], [57.0345, 167.0], [59.013802, 330.0], [60.680901, 74.0], [61.011501, 75.0], [64.359299, 75.0], [66.5811, 59.0], [67.595901, 60.0], [71.013802, 322.0], [73.029404, 124.0], [74.875298, 66.0], [77.670197, 75.0], [85.029701, 95.0], [85.592201, 73.0], [89.024498, 116.0], [91.457497, 175.0], [91.463402, 246.0], [97.066002, 288.0], [99.008598, 122.0], [101.024696, 226.0], [102.598396, 71.0], [127.077003, 87.0], [161.045898, 127.0], [162.0625, 82.0], [218.769699, 86.0], [229.181702, 264.0], [259.191589, 999.0], [309.243103, 145.0], [375.236786, 184.0], [375.278992, 210.0], [395.146515, 110.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 345.2896 Da; putative annotation: N/A; putative formula: C20H35N5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:5522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342469", "EXTRACTSCAN": "20930", "SCANS": "20930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9730110000-a4e96597fd9b61af9376"}, "peaks": [[50.236099, 82.0], [59.012402, 257.0], [61.986698, 618.0], [63.174999, 123.0], [71.012604, 452.0], [73.027802, 118.0], [75.007301, 150.0], [78.957603, 106.0], [79.822304, 108.0], [89.0233, 215.0], [92.661797, 802.0], [101.023499, 999.0], [107.539902, 97.0], [113.023003, 776.0], [114.054604, 111.0], [147.595398, 123.0], [161.044693, 275.0], [227.125198, 111.0], [255.231293, 238.0], [256.235901, 411.0], [279.235413, 555.0], [309.2789, 135.0], [309.852295, 111.0], [461.0961, 423.0], [506.358398, 503.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 137.0434 Da; putative annotation: N/A; putative formula: C2H7N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S3_W1:scan:1310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342470", "EXTRACTSCAN": "20931", "SCANS": "20931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-e280eeba2fb31fc52792"}, "peaks": [[59.013802, 14.0], [65.013702, 15.0], [82.027901, 33.0], [92.023598, 69.0], [93.025002, 131.0], [93.028999, 131.0], [94.9804, 18.0], [134.017593, 42.0], [135.031097, 999.0], [136.0336, 948.0], [200.084595, 26.0], [272.056885, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 404.1852 Da; putative annotation: N/A; putative formula: C23H24N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS858:FRAG_NEG_n:scan:1356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342471", "EXTRACTSCAN": "20932", "SCANS": "20932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-4940000000-8ebf4ae70e1617d131fa"}, "peaks": [[59.0131, 120.0], [59.0135, 111.0], [69.0336, 142.0], [69.034203, 167.0], [69.034698, 137.0], [71.012199, 138.0], [71.012802, 346.0], [71.013298, 544.0], [71.013901, 562.0], [71.014503, 380.0], [71.014999, 135.0], [73.762001, 113.0], [78.691803, 110.0], [78.692497, 125.0], [85.029297, 114.0], [90.526604, 122.0], [101.022301, 155.0], [101.023201, 360.0], [101.0242, 537.0], [101.025101, 467.0], [101.0261, 270.0], [119.973701, 111.0], [119.974899, 139.0], [119.976196, 125.0], [135.042694, 165.0], [135.044205, 258.0], [135.0457, 278.0], [135.047195, 210.0], [163.056, 214.0], [163.057999, 523.0], [163.059906, 857.0], [163.061905, 999.0], [163.063904, 718.0], [163.065903, 392.0], [191.245605, 126.0], [260.580109, 118.0], [260.584015, 157.0], [260.588013, 145.0], [283.105408, 112.0], [283.109894, 357.0], [283.11441, 622.0], [283.118988, 771.0], [283.123505, 574.0], [283.127991, 320.0], [330.241211, 122.0], [330.246887, 140.0], [330.252594, 110.0], [446.049988, 127.0], [446.058899, 155.0], [446.06781, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 332.2385 Da; putative annotation: N/A; putative formula: C18H36O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:5753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342472", "EXTRACTSCAN": "20933", "SCANS": "20933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0029000000-42adb96b00217b6ea741"}, "peaks": [[78.959396, 13.0], [152.997192, 18.0], [179.108704, 19.0], [227.145004, 33.0], [239.144806, 31.0], [271.135406, 157.0], [271.1716, 16.0], [277.219086, 21.0], [293.192902, 12.0], [295.207703, 82.0], [311.200104, 12.0], [313.219788, 30.0], [331.230194, 18.0], [339.197815, 999.0], [357.208099, 152.0], [375.221313, 13.0], [671.419312, 22.0], [689.441223, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol (delta mass: 576.2434 Da; putative annotation: N/A; putative formula: C28H48O4S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096873_n:scan:952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342473", "EXTRACTSCAN": "20934", "SCANS": "20934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9360010000-b503d1c79090ba32cad4"}, "peaks": [[59.012299, 591.0], [71.012497, 281.0], [71.402702, 132.0], [72.885498, 112.0], [73.028397, 213.0], [82.782097, 134.0], [84.7276, 142.0], [85.397102, 161.0], [85.745102, 145.0], [89.023201, 199.0], [91.888603, 137.0], [99.043404, 223.0], [101.023003, 388.0], [117.452103, 148.0], [143.034103, 144.0], [163.060394, 206.0], [175.887695, 142.0], [205.071503, 229.0], [207.138901, 537.0], [251.129105, 999.0], [519.533997, 174.0], [572.799377, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 29.9434 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.969000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048275TP36_3Lneg_P2b3_01_14341:scan:975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342474", "EXTRACTSCAN": "20935", "SCANS": "20935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nn9-2900000000-3860a2aa9446f9c2251d"}, "peaks": [[57.975201, 568.0], [58.0476, 133.0], [59.3475, 62.0], [60.1255, 43.0], [62.878799, 43.0], [64.269302, 47.0], [68.548599, 43.0], [71.135399, 43.0], [75.208504, 47.0], [75.6511, 43.0], [76.6129, 43.0], [84.990898, 251.0], [96.140999, 47.0], [107.013199, 194.0], [107.452003, 76.0], [109.0075, 331.0], [112.985298, 999.0], [113.0019, 156.0], [113.2342, 52.0], [113.342201, 123.0], [115.313499, 99.0], [115.724998, 85.0], [116.498199, 85.0], [116.934402, 388.0], [125.042297, 43.0], [125.511002, 85.0], [129.394394, 43.0], [134.311401, 43.0], [136.066406, 43.0], [136.393005, 104.0], [136.406693, 99.0], [136.749405, 62.0], [136.8974, 246.0], [138.020203, 208.0], [140.438004, 43.0], [143.798294, 43.0], [150.029694, 346.0], [151.024704, 322.0], [171.706802, 85.0], [180.876801, 237.0], [181.048904, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoetharine (delta mass: 25.9795 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:2203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342475", "EXTRACTSCAN": "20936", "SCANS": "20936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0930000000-a0666d6816ef3f1dfe97"}, "peaks": [[103.056099, 109.0], [107.049301, 56.0], [122.030701, 179.0], [123.041901, 149.0], [125.867699, 242.0], [146.038101, 260.0], [147.046799, 457.0], [148.042496, 197.0], [149.048798, 66.0], [151.038696, 199.0], [164.073807, 345.0], [188.0746, 148.0], [191.116898, 74.0], [220.133804, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01852 3,4-Dihydroxy-L-phenylalanine (delta mass: 117.0463 Da; putative annotation: N/A; putative formula: C3H8N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:12204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342476", "EXTRACTSCAN": "20937", "SCANS": "20937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-0690000000-bf93c351174a497205ba"}, "peaks": [[91.018997, 124.0], [91.056503, 159.0], [107.049599, 192.0], [108.019897, 222.0], [123.045799, 309.0], [134.039902, 236.0], [135.045303, 996.0], [163.042496, 95.0], [210.069305, 511.0], [211.0737, 391.0], [224.083496, 56.0], [225.083893, 28.0], [225.0979, 181.0], [226.098694, 999.0], [226.108307, 209.0], [241.120193, 231.0], [241.133102, 29.0], [251.176804, 118.0], [313.228607, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xanthosine - 40.0 eV (delta mass: 306.0559 Da; putative annotation: N/A; putative formula: C17H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P2_F1-F12_NEG:scan:2268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342477", "EXTRACTSCAN": "20938", "SCANS": "20938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1920000000-d589748153df6c41d50e"}, "peaks": [[54.538101, 46.0], [57.3671, 36.0], [60.1647, 40.0], [63.41, 40.0], [74.164902, 45.0], [112.985497, 239.0], [120.032799, 46.0], [120.037598, 53.0], [123.788101, 44.0], [151.025406, 999.0], [173.518997, 174.0], [191.001602, 38.0], [192.192703, 40.0], [195.167007, 42.0], [195.899704, 40.0], [283.066803, 402.0], [369.2677, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONATE (delta mass: 458.2088 Da; putative annotation: N/A; putative formula: C21H34N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342478", "EXTRACTSCAN": "20939", "SCANS": "20939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8901010000-c2fa4aa8280855ebe2cc"}, "peaks": [[52.961102, 96.0], [56.98, 102.0], [57.034401, 111.0], [59.013599, 569.0], [67.168602, 114.0], [71.013702, 540.0], [72.993103, 147.0], [85.0299, 865.0], [91.994698, 176.0], [113.025497, 711.0], [121.067101, 999.0], [137.793701, 137.0], [139.191498, 127.0], [145.062698, 155.0], [175.025696, 234.0], [177.949905, 150.0], [193.035904, 456.0], [283.706604, 155.0], [296.914093, 114.0], [308.446014, 142.0], [359.361115, 128.0], [369.2995, 123.0], [381.156311, 234.0], [420.146301, 118.0], [538.517822, 133.0], [545.325928, 127.0], [561.28772, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 27.9054 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.962000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_2_NEG_C18:scan:2744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342479", "EXTRACTSCAN": "20940", "SCANS": "20940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-e182161b285d71e3602b"}, "peaks": [[59.0135, 415.0], [71.013603, 48.0], [73.029198, 999.0], [85.029297, 75.0], [87.008797, 45.0], [89.0242, 44.0], [128.071304, 46.0], [130.087402, 25.0], [133.050598, 49.0], [161.045303, 266.0], [169.072296, 23.0], [187.005493, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 102.0347 Da; putative annotation: N/A; putative formula: C3H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:4799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342480", "EXTRACTSCAN": "20941", "SCANS": "20941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0o90-3931100000-90b9218872e44eedcc05"}, "peaks": [[57.0308, 400.0], [58.035999, 171.0], [59.009998, 200.0], [87.010002, 171.0], [89.021896, 400.0], [95.016296, 171.0], [98.864098, 171.0], [101.022202, 599.0], [113.020599, 599.0], [119.0345, 599.0], [131.032303, 171.0], [139.038605, 171.0], [141.017593, 200.0], [154.0177, 171.0], [159.564301, 171.0], [160.058197, 171.0], [160.5439, 171.0], [161.048294, 599.0], [179.057007, 999.0], [202.080994, 171.0], [203.023102, 171.0], [214.960007, 171.0], [220.073303, 200.0], [228.967804, 171.0], [250.015594, 171.0], [263.086212, 171.0], [287.934906, 171.0], [290.032501, 171.0], [292.0513, 171.0], [346.035889, 171.0], [362.057098, 171.0], [382.1297, 171.0], [385.229309, 171.0], [400.890106, 171.0], [422.052399, 171.0], [478.925201, 171.0], [484.1586, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Fucitol (delta mass: 42.0091 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342481", "EXTRACTSCAN": "20942", "SCANS": "20942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-ad2f8d11e86c6132b423"}, "peaks": [[41.007401, 30.0], [43.0168, 90.0], [44.505199, 26.0], [44.996899, 60.0], [49.997898, 26.0], [51.0187, 26.0], [55.015999, 120.0], [57.032501, 60.0], [58.837101, 30.0], [59.010799, 999.0], [59.7005, 26.0], [61.833401, 26.0], [61.9827, 30.0], [64.010597, 30.0], [65.000504, 30.0], [65.994598, 26.0], [67.013496, 30.0], [68.008797, 26.0], [69.029099, 26.0], [71.009399, 120.0], [73.027397, 60.0], [75.004204, 150.0], [83.0103, 60.0], [85.025002, 120.0], [85.995796, 30.0], [87.004898, 30.0], [89.024803, 60.0], [95.045403, 26.0], [99.012703, 26.0], [99.928001, 30.0], [101.018402, 30.0], [103.946297, 30.0], [111.007401, 30.0], [113.018402, 26.0], [116.005096, 26.0], [116.9972, 30.0], [119.053802, 26.0], [121.0, 30.0], [124.039597, 26.0], [133.026199, 30.0], [135.007904, 30.0], [143.048996, 60.0], [145.041, 30.0], [151.013397, 26.0], [162.007599, 26.0], [163.023407, 30.0], [170.979599, 26.0], [173.020004, 26.0], [178.084702, 26.0], [207.010498, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 66.047 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B12_Apple_Apple2:scan:468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342482", "EXTRACTSCAN": "20943", "SCANS": "20943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053j-9810000000-ced297d224b548d6bb3c"}, "peaks": [[57.033901, 562.0], [59.013199, 718.0], [71.013397, 286.0], [71.0494, 233.0], [72.992302, 75.0], [73.029099, 220.0], [81.034103, 73.0], [83.050003, 307.0], [85.028702, 263.0], [87.008202, 971.0], [87.044296, 121.0], [95.050102, 160.0], [97.029198, 151.0], [97.065498, 130.0], [99.044701, 553.0], [109.065903, 168.0], [111.044701, 204.0], [115.039703, 401.0], [123.081802, 72.0], [127.076302, 174.0], [137.097794, 999.0], [139.076996, 168.0], [141.056595, 72.0], [145.050003, 135.0], [155.070496, 140.0], [165.092102, 295.0], [173.081604, 116.0], [183.101501, 705.0], [185.082199, 78.0], [199.098297, 686.0], [201.112106, 185.0], [209.0811, 145.0], [227.091705, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 228.1118 Da; putative annotation: N/A; putative formula: C11H20N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:21:scan:1789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342483", "EXTRACTSCAN": "20944", "SCANS": "20944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0922000000-aa872256cd6448d2dcde"}, "peaks": [[70.863701, 87.0], [78.501999, 88.0], [88.5812, 97.0], [112.111801, 96.0], [115.050301, 82.0], [130.086304, 120.0], [134.872101, 100.0], [138.055695, 94.0], [147.0448, 149.0], [154.097504, 116.0], [164.071198, 999.0], [172.108505, 399.0], [182.092606, 108.0], [184.193497, 89.0], [187.740799, 96.0], [196.109299, 282.0], [219.150101, 160.0], [228.569794, 92.0], [231.997101, 104.0], [242.7733, 99.0], [263.139801, 98.0], [276.171112, 208.0], [318.183807, 124.0], [348.157013, 133.0], [362.173615, 455.0], [374.172607, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 77.977 Da; putative annotation: N/A; putative formula: CH2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_19:scan:7386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342484", "EXTRACTSCAN": "20945", "SCANS": "20945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3090000000-3b1219b8d8e5a826cf5f"}, "peaks": [[78.957901, 465.0], [96.968498, 49.0], [156.935394, 35.0], [174.946106, 71.0], [198.946396, 20.0], [211.000793, 305.0], [216.957001, 15.0], [234.872299, 15.0], [252.957199, 140.0], [270.967896, 999.0], [288.978302, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 59.87 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.926000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:6578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342485", "EXTRACTSCAN": "20946", "SCANS": "20946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-8950000000-e3d9fc662385f161dc52"}, "peaks": [[59.012402, 999.0], [59.021198, 21.0], [71.012299, 41.0], [72.9916, 23.0], [74.0233, 140.0], [75.007301, 119.0], [83.0121, 21.0], [85.027802, 19.0], [87.007103, 35.0], [89.022797, 72.0], [91.020203, 33.0], [96.958397, 37.0], [97.027603, 76.0], [99.007004, 174.0], [103.918198, 19.0], [113.058998, 28.0], [117.0177, 55.0], [120.899498, 40.0], [125.022499, 25.0], [127.001602, 28.0], [141.015305, 86.0], [143.068893, 18.0], [151.074799, 26.0], [157.009995, 78.0], [157.048798, 40.0], [157.085297, 226.0], [157.121704, 99.0], [161.0439, 82.0], [165.051605, 105.0], [172.0961, 20.0], [177.090195, 17.0], [179.054199, 760.0], [181.895004, 26.0], [193.084, 39.0], [195.136795, 27.0], [196.976593, 53.0], [197.926697, 20.0], [208.929199, 21.0], [221.078995, 100.0], [223.026505, 369.0], [224.029205, 23.0], [238.107697, 25.0], [238.869003, 125.0], [238.927902, 21.0], [238.989502, 24.0], [239.058105, 64.0], [239.089294, 235.0], [239.127594, 21.0], [239.163895, 29.0], [239.199997, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 291.1104 Da; putative annotation: N/A; putative formula: C15H17NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_H5:scan:873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342486", "EXTRACTSCAN": "20947", "SCANS": "20947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bl-9800000000-96d5e4258e2cd27c59e6"}, "peaks": [[50.098, 181.0], [50.725601, 156.0], [54.254101, 165.0], [59.0131, 999.0], [69.382202, 185.0], [71.013496, 257.0], [73.0289, 405.0], [89.024002, 551.0], [94.630798, 266.0], [101.0242, 784.0], [103.039497, 242.0], [108.369698, 225.0], [115.3479, 244.0], [143.033798, 255.0], [161.507706, 206.0], [163.061798, 804.0], [173.823395, 230.0], [275.711609, 240.0], [300.06311, 218.0], [404.390686, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl-4-fluoroindole-2-carboxylate (delta mass: 190.0547 Da; putative annotation: N/A; putative formula: C11H11OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342487", "EXTRACTSCAN": "20948", "SCANS": "20948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1931000000-41f0a59e32e6dd5e084a"}, "peaks": [[71.012199, 71.0], [74.023102, 17.0], [74.9813, 15.0], [82.952499, 155.0], [84.949799, 19.0], [88.986298, 23.0], [94.674004, 16.0], [100.0019, 16.0], [107.034599, 29.0], [110.355797, 16.0], [114.054604, 46.0], [115.002098, 135.0], [116.070198, 37.0], [128.034607, 19.0], [130.0858, 36.0], [134.045807, 999.0], [152.229507, 17.0], [162.076904, 99.0], [182.039093, 18.0], [206.067596, 458.0], [206.174606, 17.0], [218.117599, 21.0], [230.139297, 22.0], [250.058197, 42.0], [280.104889, 54.0], [363.270386, 19.0], [396.115204, 215.0], [396.195587, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100483 L-Iditol|(2S,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol (delta mass: 328.0494 Da; putative annotation: N/A; putative formula: C9H17N2O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342488", "EXTRACTSCAN": "20949", "SCANS": "20949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-5903200000-c1701ad195620cdd60b6"}, "peaks": [[50.384998, 113.0], [52.501301, 128.0], [52.768799, 122.0], [59.012798, 245.0], [60.270199, 109.0], [71.013, 357.0], [101.024399, 149.0], [102.502197, 135.0], [108.4291, 122.0], [163.258194, 142.0], [173.883606, 139.0], [174.012894, 143.0], [181.071594, 999.0], [263.402802, 132.0], [307.036194, 319.0], [319.748901, 161.0], [328.277313, 150.0], [429.096405, 213.0], [449.102814, 152.0], [487.742706, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetamide - 40.0 eV (delta mass: 340.2006 Da; putative annotation: N/A; putative formula: C10H28N8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:26:scan:2767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342489", "EXTRACTSCAN": "20950", "SCANS": "20950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1913100000-307d209f448df5cbc4c6"}, "peaks": [[55.2822, 72.0], [79.880699, 78.0], [89.418701, 69.0], [95.845596, 68.0], [121.556999, 81.0], [121.951302, 79.0], [130.086594, 999.0], [162.130096, 81.0], [169.804901, 84.0], [173.071503, 670.0], [183.149094, 90.0], [227.140793, 132.0], [229.154495, 81.0], [282.219604, 155.0], [326.209503, 651.0], [331.443604, 75.0], [483.264496, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 164.0844 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_027:scan:1534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342490", "EXTRACTSCAN": "20951", "SCANS": "20951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-5910000000-72e411f3d3c5f297f82f"}, "peaks": [[57.033401, 582.0], [59.0126, 999.0], [69.033302, 302.0], [71.012901, 270.0], [72.991699, 725.0], [73.028397, 417.0], [75.0075, 324.0], [83.048698, 370.0], [85.028099, 426.0], [87.007301, 577.0], [95.049004, 283.0], [97.028297, 272.0], [99.007896, 246.0], [99.043198, 242.0], [107.0485, 195.0], [109.0644, 290.0], [111.043999, 356.0], [111.079803, 192.0], [113.022697, 311.0], [121.064003, 433.0], [123.0438, 263.0], [123.080498, 196.0], [125.022697, 192.0], [125.059998, 373.0], [127.038696, 289.0], [135.079803, 450.0], [137.059402, 518.0], [137.094803, 204.0], [139.074402, 187.0], [146.434296, 193.0], [147.080093, 317.0], [149.058502, 187.0], [149.095703, 252.0], [151.036102, 174.0], [151.073898, 331.0], [161.094604, 233.0], [163.0784, 315.0], [163.111404, 785.0], [165.089905, 289.0], [177.090805, 261.0], [179.069199, 212.0], [179.1035, 249.0], [181.0867, 252.0], [189.090393, 652.0], [189.126007, 247.0], [193.050003, 250.0], [207.101593, 462.0], [238.026505, 188.0], [251.086899, 266.0], [295.109589, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 106.0421 Da; putative annotation: 3-Methoxyphenol_HCD70_170919; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:2975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342491", "EXTRACTSCAN": "20952", "SCANS": "20952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-09dd9cb5642eb710cde6"}, "peaks": [[71.012901, 121.0], [71.013397, 161.0], [71.014, 126.0], [71.014603, 73.0], [72.992599, 75.0], [75.007599, 90.0], [75.008202, 142.0], [75.008797, 136.0], [75.009499, 83.0], [85.027603, 88.0], [85.028397, 174.0], [85.029099, 258.0], [85.0298, 236.0], [85.030602, 147.0], [87.008301, 106.0], [87.009102, 104.0], [95.012901, 71.0], [95.013802, 96.0], [95.014702, 75.0], [99.008102, 86.0], [99.009003, 94.0], [108.018501, 115.0], [108.0196, 269.0], [108.020599, 437.0], [108.021698, 499.0], [108.022797, 355.0], [108.023804, 195.0], [113.021698, 122.0], [113.022797, 248.0], [113.024002, 378.0], [113.025101, 363.0], [113.026199, 229.0], [113.027397, 106.0], [122.036301, 83.0], [122.037598, 98.0], [123.040901, 99.0], [123.042198, 362.0], [123.043503, 689.0], [123.0448, 999.0], [123.046097, 886.0], [123.047401, 543.0], [123.048698, 229.0], [126.029999, 82.0], [126.031303, 88.0], [165.037201, 177.0], [165.0392, 330.0], [165.041199, 464.0], [165.043198, 392.0], [165.045197, 236.0], [165.047195, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 72.0217 Da; putative annotation: (S)-LACTATE; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342492", "EXTRACTSCAN": "20953", "SCANS": "20953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9621000000-48280ed3633ac0dfe73a"}, "peaks": [[59.012798, 310.0], [71.012703, 264.0], [71.336098, 140.0], [89.023201, 999.0], [94.568802, 119.0], [101.023499, 253.0], [113.023003, 256.0], [128.034195, 543.0], [131.034302, 221.0], [143.034302, 138.0], [209.7043, 128.0], [220.451797, 255.0], [225.639404, 128.0], [306.19931, 154.0], [369.174103, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 314.1524 Da; putative annotation: SPECTINOMYCIN; putative formula: C14H22N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342493", "EXTRACTSCAN": "20954", "SCANS": "20954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9820000000-eb081c9e419b4feac190"}, "peaks": [[57.033501, 350.0], [59.012798, 577.0], [71.012604, 370.0], [72.992104, 811.0], [73.028503, 999.0], [75.007698, 593.0], [81.033501, 187.0], [83.012604, 211.0], [83.049202, 184.0], [85.028397, 218.0], [87.007698, 638.0], [95.049202, 354.0], [97.028297, 375.0], [99.007401, 214.0], [99.044098, 237.0], [101.0233, 283.0], [107.049301, 269.0], [111.007599, 200.0], [111.043999, 375.0], [113.023598, 278.0], [115.0392, 246.0], [116.9272, 333.0], [121.064796, 198.0], [123.044197, 391.0], [125.023399, 285.0], [125.060204, 216.0], [127.038803, 220.0], [135.044403, 208.0], [135.080795, 237.0], [137.060104, 226.0], [139.039505, 242.0], [139.075607, 206.0], [149.060196, 193.0], [151.075195, 233.0], [153.054703, 199.0], [159.080994, 184.0], [163.075394, 238.0], [165.055206, 234.0], [175.075897, 294.0], [187.0755, 205.0], [201.092102, 195.0], [205.0867, 210.0], [225.905197, 231.0], [229.085907, 184.0], [231.101898, 243.0], [271.098785, 216.0], [287.128296, 198.0], [313.145111, 245.0], [433.158386, 194.0], [477.151886, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ163_neg_1:scan:383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342494", "EXTRACTSCAN": "20955", "SCANS": "20955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-3396000000-8a6d2ead7a3565e9ce8c"}, "peaks": [[53.079102, 177.0], [53.7658, 179.0], [54.432201, 191.0], [71.375198, 207.0], [112.039001, 231.0], [136.0755, 342.0], [138.055801, 255.0], [219.113098, 317.0], [225.180695, 552.0], [263.102692, 784.0], [263.135895, 364.0], [307.092194, 999.0], [307.127991, 477.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Leu (delta mass: 114.0431 Da; putative annotation: N/A; putative formula: C4H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:3596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342495", "EXTRACTSCAN": "20956", "SCANS": "20956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0973000000-12428021ccdddef970d5"}, "peaks": [[52.034401, 13.0], [57.327801, 12.0], [62.798199, 12.0], [70.781403, 12.0], [91.150497, 13.0], [92.065498, 12.0], [96.009102, 18.0], [103.270401, 11.0], [104.898804, 12.0], [113.035797, 62.0], [114.019501, 17.0], [121.269402, 12.0], [127.051003, 31.0], [128.025497, 23.0], [128.035294, 742.0], [130.087204, 199.0], [131.046204, 95.0], [145.061996, 33.0], [185.968201, 13.0], [195.633301, 15.0], [197.129303, 160.0], [225.050598, 15.0], [241.119293, 999.0], [242.0784, 104.0], [259.130615, 40.0], [294.146606, 21.0], [305.15979, 22.0], [311.173798, 21.0], [338.136505, 53.0], [355.162292, 102.0], [356.14621, 30.0], [373.172485, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 340.1462 Da; putative annotation: N/A; putative formula: C24H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342496", "EXTRACTSCAN": "20957", "SCANS": "20957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-9654700000-247278375db2f3d736c1"}, "peaks": [[50.248402, 61.0], [51.057899, 63.0], [57.3102, 73.0], [59.013199, 268.0], [60.359299, 53.0], [68.736198, 54.0], [69.113998, 53.0], [70.664001, 57.0], [71.013397, 219.0], [73.065399, 67.0], [83.049896, 469.0], [89.024101, 274.0], [93.112297, 67.0], [101.0243, 84.0], [103.796097, 70.0], [107.711098, 63.0], [112.985802, 91.0], [113.024498, 108.0], [117.062698, 61.0], [117.1558, 68.0], [129.917496, 58.0], [133.1707, 71.0], [153.416702, 64.0], [156.943802, 81.0], [171.260193, 69.0], [189.092606, 192.0], [193.5, 64.0], [195.455704, 75.0], [212.934296, 69.0], [213.055496, 129.0], [225.055695, 733.0], [226.060303, 115.0], [283.467804, 89.0], [309.113403, 530.0], [310.117188, 127.0], [316.474213, 84.0], [354.968994, 73.0], [414.782104, 78.0], [415.154785, 999.0], [416.158813, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 68.0075 Da; putative annotation: N/A; putative formula: C4H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL32:scan:515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342497", "EXTRACTSCAN": "20958", "SCANS": "20958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-6900000000-d61461c45f53c2620bf5"}, "peaks": [[59.013401, 202.0], [68.995796, 654.0], [71.015099, 147.0], [71.023399, 295.0], [73.0317, 224.0], [78.918999, 583.0], [85.026398, 242.0], [87.012901, 326.0], [101.022697, 264.0], [113.024002, 558.0], [115.021103, 750.0], [127.021103, 197.0], [157.031006, 493.0], [161.037598, 999.0], [162.054993, 111.0], [199.042603, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 275.1394 Da; putative annotation: N/A; putative formula: C13H27NO-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342498", "EXTRACTSCAN": "20959", "SCANS": "20959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7940000000-5af082ad378e4579f9a1"}, "peaks": [[59.0126, 319.0], [59.2659, 210.0], [67.984497, 202.0], [71.012802, 676.0], [73.028297, 547.0], [78.646599, 240.0], [79.015404, 226.0], [85.028397, 325.0], [86.412598, 240.0], [89.0233, 480.0], [101.0233, 298.0], [113.0233, 384.0], [117.017998, 515.0], [128.034393, 499.0], [131.033905, 282.0], [152.106995, 999.0], [170.117905, 673.0], [176.690399, 284.0], [179.056793, 222.0], [183.470505, 251.0], [214.107697, 708.0], [221.715897, 293.0], [256.12149, 225.0], [274.1297, 545.0], [288.712494, 225.0], [343.815491, 268.0], [473.226715, 298.0], [577.750122, 241.0], [649.200073, 262.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:205060\"\" (delta mass: 196.0007 Da; putative annotation: N/A; putative formula: C8H4O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:8029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342499", "EXTRACTSCAN": "20960", "SCANS": "20960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1912000000-48bc1982a47eebce65cd"}, "peaks": [[52.840698, 47.0], [59.0131, 75.0], [65.0867, 46.0], [69.147202, 56.0], [76.443398, 53.0], [78.4813, 58.0], [85.029198, 66.0], [85.065498, 73.0], [91.911697, 61.0], [91.914299, 133.0], [101.024498, 78.0], [108.045303, 91.0], [112.791702, 55.0], [121.029198, 66.0], [123.008904, 123.0], [125.0243, 134.0], [130.558701, 56.0], [146.938599, 116.0], [150.032303, 249.0], [152.0354, 159.0], [153.055603, 141.0], [156.066101, 53.0], [164.048004, 60.0], [165.055603, 999.0], [166.058594, 57.0], [168.096802, 56.0], [169.013901, 306.0], [180.042297, 62.0], [182.022003, 253.0], [190.928406, 68.0], [192.605698, 61.0], [195.066406, 277.0], [197.045303, 539.0], [247.023804, 63.0], [249.0392, 72.0], [273.005096, 61.0], [274.01181, 420.0], [275.01889, 113.0], [276.891815, 58.0], [284.724609, 62.0], [300.999298, 79.0], [305.030212, 93.0], [306.035889, 80.0], [330.611603, 76.0], [333.025391, 90.0], [361.020294, 163.0], [365.051208, 389.0], [366.054108, 86.0], [393.046112, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 250.1207 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342500", "EXTRACTSCAN": "20961", "SCANS": "20961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7920100000-3bebc796f8747690a183"}, "peaks": [[57.033501, 311.0], [59.012901, 594.0], [69.033401, 221.0], [71.012802, 372.0], [72.992203, 999.0], [73.028603, 756.0], [75.007698, 370.0], [83.012703, 276.0], [83.049301, 198.0], [85.028397, 383.0], [87.007896, 588.0], [95.049301, 230.0], [97.028397, 451.0], [99.0075, 300.0], [99.0439, 358.0], [101.023201, 374.0], [107.049004, 207.0], [109.028397, 203.0], [111.007896, 260.0], [111.0439, 412.0], [113.023598, 320.0], [113.059601, 216.0], [123.044197, 393.0], [125.023697, 389.0], [125.059898, 294.0], [127.039597, 276.0], [135.044403, 212.0], [137.059799, 374.0], [139.039703, 315.0], [149.060104, 241.0], [151.039093, 271.0], [153.054596, 281.0], [161.060394, 225.0], [163.075394, 307.0], [165.055099, 216.0], [169.050293, 231.0], [175.075699, 363.0], [177.091705, 266.0], [181.049698, 201.0], [189.054504, 213.0], [189.0923, 222.0], [191.070694, 285.0], [203.071106, 237.0], [219.102402, 251.0], [220.061996, 736.0], [221.082108, 212.0], [235.096893, 206.0], [249.113495, 215.0], [407.131805, 208.0], [443.151215, 849.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 368.095 Da; putative annotation: N/A; putative formula: C26H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0112_2:scan:4799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342501", "EXTRACTSCAN": "20962", "SCANS": "20962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-1900000000-4f5c26ddc8c349ccc7ab"}, "peaks": [[57.033298, 74.0], [59.012501, 45.0], [71.012604, 21.0], [75.007401, 13.0], [83.012604, 16.0], [85.028198, 51.0], [89.023201, 31.0], [99.0075, 33.0], [101.023102, 37.0], [111.0075, 41.0], [112.039101, 41.0], [119.033798, 11.0], [129.018097, 330.0], [130.021698, 12.0], [147.028793, 999.0], [148.032394, 23.0], [191.018906, 461.0], [192.023102, 15.0], [192.032593, 12.0], [341.108795, 108.0], [342.112091, 11.0], [420.574707, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ac-Asp-Glu (delta mass: 132.0384 Da; putative annotation: N/A; putative formula: CH4N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH1-0803-NEG:scan:2259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342502", "EXTRACTSCAN": "20963", "SCANS": "20963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0941000000-26bbf624c030ae2bd182"}, "peaks": [[96.008904, 139.0], [128.035202, 999.0], [155.043304, 201.0], [182.045593, 273.0], [223.074997, 272.0], [267.067993, 66.0], [285.068512, 307.0], [285.083496, 102.0], [303.075592, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 206.1311 Da; putative annotation: N/A; putative formula: C13H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_106:scan:3250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342503", "EXTRACTSCAN": "20964", "SCANS": "20964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9810000000-f1f1da389dd7e851f71c"}, "peaks": [[57.033501, 720.0], [59.0126, 999.0], [71.049004, 363.0], [72.408203, 153.0], [72.991798, 572.0], [73.028198, 672.0], [83.049004, 250.0], [85.028397, 368.0], [85.064499, 192.0], [87.007301, 868.0], [87.043297, 386.0], [95.049004, 162.0], [96.958801, 307.0], [97.028099, 317.0], [97.064598, 295.0], [99.043602, 192.0], [109.063797, 289.0], [111.0438, 324.0], [111.079903, 311.0], [113.024002, 268.0], [113.059303, 217.0], [115.038399, 262.0], [121.0662, 192.0], [123.080597, 281.0], [125.058998, 346.0], [127.038101, 166.0], [127.074402, 209.0], [129.054199, 145.0], [135.079895, 258.0], [137.059692, 280.0], [137.094604, 167.0], [139.038696, 181.0], [139.075302, 304.0], [147.0802, 190.0], [149.096405, 240.0], [153.052902, 149.0], [153.090607, 274.0], [163.110703, 162.0], [165.0896, 217.0], [167.108093, 188.0], [177.126099, 200.0], [179.106003, 164.0], [191.140503, 192.0], [205.122299, 226.0], [219.136398, 206.0], [233.192795, 296.0], [277.179993, 255.0], [295.187714, 197.0], [321.168701, 169.0], [383.160797, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 370.2539 Da; putative annotation: N/A; putative formula: C23H35N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:7081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342504", "EXTRACTSCAN": "20965", "SCANS": "20965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbc-3921060000-9ebec5427e8a7fcbe19c"}, "peaks": [[55.586399, 15.0], [55.6605, 12.0], [59.013699, 160.0], [65.592499, 43.0], [65.595596, 14.0], [66.882202, 13.0], [66.885696, 13.0], [70.875504, 15.0], [71.013603, 17.0], [79.957298, 172.0], [81.050697, 13.0], [83.013603, 31.0], [89.024399, 127.0], [96.960098, 70.0], [100.040398, 331.0], [101.0177, 15.0], [101.024399, 348.0], [103.869797, 18.0], [119.026398, 30.0], [119.034897, 767.0], [131.202606, 15.0], [142.050903, 77.0], [160.060699, 41.0], [164.910995, 17.0], [220.081894, 46.0], [239.085007, 103.0], [279.614685, 153.0], [280.115997, 29.0], [288.619812, 83.0], [289.121307, 21.0], [295.110596, 24.0], [369.2435, 298.0], [492.277313, 20.0], [510.245911, 110.0], [590.313416, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 208.0537 Da; putative annotation: N/A; putative formula: N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_52:scan:1458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342505", "EXTRACTSCAN": "20966", "SCANS": "20966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-0246190000-9c973cca25ebecaa91d7"}, "peaks": [[161.043503, 999.0], [161.045593, 589.0], [179.056396, 642.0], [185.046005, 686.0], [221.062897, 401.0], [221.062897, 526.0], [221.062897, 567.0], [221.065308, 608.0], [263.067505, 476.0], [263.077789, 977.0], [264.081207, 561.0], [281.076813, 470.0], [281.082092, 366.0], [281.090088, 542.0], [318.087402, 727.0], [323.088409, 476.0], [341.104614, 388.0], [365.10791, 501.0], [383.111694, 373.0], [383.111694, 448.0], [383.114807, 401.0], [383.114807, 557.0], [383.117889, 608.0], [383.121002, 385.0], [383.121002, 698.0], [383.121002, 943.0], [383.127197, 927.0], [425.106598, 551.0], [425.129486, 448.0], [425.129486, 470.0], [425.129486, 542.0], [503.160614, 517.0], [503.160614, 639.0], [545.153687, 401.0], [545.161072, 589.0], [545.164795, 435.0], [545.164795, 510.0], [545.168518, 385.0], [545.168518, 595.0], [545.168518, 727.0], [545.172302, 442.0], [545.176025, 470.0], [545.179688, 589.0], [546.16687, 611.0], [546.177979, 579.0], [587.14209, 542.0], [587.184387, 373.0], [587.184387, 395.0], [587.188293, 874.0], [588.185791, 413.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole-3-acetamide CollisionEnergy:102040 (delta mass: 82.1613 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_OHSU057_L_128_NEG_19Mar17_Lola-WCSH7906:scan:3742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342506", "EXTRACTSCAN": "20967", "SCANS": "20967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0930000000-86ee0dca1b32c71f2cf5"}, "peaks": [[130.059692, 41.0], [139.536194, 209.0], [157.173294, 162.0], [173.077499, 999.0], [210.276199, 132.0], [211.308105, 285.0], [237.094894, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 326.131 Da; putative annotation: N/A; putative formula: C16H26N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T8_neg_1:scan:1290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342507", "EXTRACTSCAN": "20968", "SCANS": "20968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9302010000-44e7d76c2f19aa935103"}, "peaks": [[53.0266, 110.0], [59.012901, 378.0], [65.760902, 103.0], [72.992401, 133.0], [75.007896, 482.0], [78.917999, 113.0], [79.956398, 120.0], [80.916, 178.0], [80.964302, 129.0], [84.044502, 151.0], [85.028603, 505.0], [87.008102, 191.0], [89.878304, 129.0], [95.013, 129.0], [96.959396, 210.0], [99.007301, 119.0], [113.023499, 584.0], [116.927399, 109.0], [126.904099, 261.0], [133.328094, 116.0], [137.061295, 164.0], [224.914703, 143.0], [325.122314, 999.0], [433.378815, 128.0], [497.717987, 126.0], [501.152588, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 126.0684 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:3286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342508", "EXTRACTSCAN": "20969", "SCANS": "20969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-9600000000-d2056eb1c236afb2984f"}, "peaks": [[56.569901, 61.0], [57.0331, 69.0], [58.986, 64.0], [59.0126, 501.0], [61.987, 667.0], [71.012398, 323.0], [72.007698, 206.0], [75.007202, 108.0], [75.191803, 68.0], [76.169296, 62.0], [85.028099, 423.0], [87.007103, 109.0], [89.023102, 95.0], [94.674896, 67.0], [95.012199, 104.0], [98.023499, 103.0], [99.007401, 181.0], [113.022903, 404.0], [117.018097, 105.0], [125.059502, 559.0], [129.018005, 91.0], [144.029007, 999.0], [201.511505, 86.0], [229.007797, 142.0], [285.568115, 76.0], [301.094208, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 84.0199 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342509", "EXTRACTSCAN": "20970", "SCANS": "20970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2950000000-99932de340bb31606eca"}, "peaks": [[79.956596, 120.0], [80.966103, 74.0], [82.0289, 159.0], [91.054604, 56.0], [95.024399, 57.0], [100.038597, 12.0], [103.0569, 48.0], [108.044899, 128.0], [118.065498, 57.0], [131.040894, 94.0], [138.018799, 55.0], [147.044998, 334.0], [164.072205, 999.0], [166.0495, 91.0], [168.063095, 46.0], [186.0905, 48.0], [190.050903, 161.0], [208.034393, 68.0], [237.919098, 54.0], [238.357498, 72.0], [238.565506, 72.0], [238.709595, 54.0], [239.113007, 54.0], [240.5242, 36.0], [240.768005, 18.0], [240.779999, 55.0], [240.9814, 73.0], [241.186203, 18.0], [241.198105, 55.0], [241.444397, 55.0], [241.605804, 55.0], [242.678894, 36.0], [242.929199, 18.0], [247.996994, 37.0], [248.016907, 74.0], [248.091797, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 134.0211 Da; putative annotation: N/A; putative formula: C4H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Final:scan:613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342510", "EXTRACTSCAN": "20971", "SCANS": "20971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-9810000000-7853979ba579c986deac"}, "peaks": [[52.782398, 62.0], [53.056099, 63.0], [53.394001, 59.0], [53.888199, 60.0], [56.437199, 69.0], [59.013302, 241.0], [62.942101, 73.0], [64.531898, 64.0], [64.717201, 73.0], [71.013397, 135.0], [72.968803, 75.0], [72.992599, 95.0], [74.990501, 109.0], [75.008301, 166.0], [78.958702, 78.0], [83.013397, 98.0], [85.029099, 83.0], [87.0084, 91.0], [87.554001, 72.0], [88.987801, 73.0], [89.0242, 108.0], [90.8237, 69.0], [96.959999, 132.0], [96.969398, 143.0], [98.936996, 87.0], [99.008598, 111.0], [101.024498, 101.0], [113.024399, 346.0], [115.003899, 294.0], [125.905998, 73.0], [127.040199, 131.0], [133.014206, 999.0], [171.030106, 256.0], [173.045502, 84.0], [193.907196, 89.0], [206.860001, 79.0], [267.072113, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 327.1684 Da; putative annotation: N/A; putative formula: C16H25NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F1:scan:1099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342511", "EXTRACTSCAN": "20972", "SCANS": "20972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9831500000-f842b7f9f20f1332872d"}, "peaks": [[58.127399, 137.0], [59.013302, 205.0], [71.013496, 220.0], [73.029198, 245.0], [81.997902, 161.0], [85.029198, 247.0], [89.0243, 298.0], [99.008797, 208.0], [101.0242, 315.0], [105.090401, 199.0], [113.024597, 262.0], [120.559799, 157.0], [125.097298, 195.0], [161.046494, 211.0], [187.098099, 260.0], [225.110992, 181.0], [228.714996, 190.0], [244.127594, 198.0], [269.032806, 181.0], [313.166901, 335.0], [445.205994, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 408.1266 Da; putative annotation: N/A; putative formula: C14H12N14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_10_HILICneg:scan:14264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342512", "EXTRACTSCAN": "20973", "SCANS": "20973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-6923000000-1d57a313e5ed0154fb62"}, "peaks": [[59.014, 649.0], [69.1689, 214.0], [71.014099, 503.0], [73.029701, 502.0], [89.0242, 422.0], [101.024597, 653.0], [134.147202, 211.0], [141.008896, 229.0], [161.046402, 999.0], [162.049805, 347.0], [179.057007, 441.0], [180.059097, 264.0], [205.529907, 205.0], [221.066696, 460.0], [222.070206, 243.0], [383.121094, 358.0], [384.122192, 762.0], [412.988708, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 178.136 Da; putative annotation: N/A; putative formula: C12H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-rf:scan:1492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342513", "EXTRACTSCAN": "20974", "SCANS": "20974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3491000000-9174958e47c5f733d120"}, "peaks": [[44.996601, 65.0], [59.009399, 136.0], [71.008003, 72.0], [85.023598, 57.0], [87.003403, 40.0], [89.019402, 156.0], [93.029602, 43.0], [105.065399, 12.0], [106.037201, 14.0], [113.019897, 72.0], [117.013901, 10.0], [119.047699, 28.0], [125.060699, 10.0], [132.053894, 17.0], [145.063202, 50.0], [149.054596, 332.0], [171.103104, 31.0], [183.133606, 35.0], [185.116898, 19.0], [195.140701, 14.0], [197.114807, 17.0], [198.065002, 15.0], [201.104797, 28.0], [209.117294, 18.0], [210.067505, 18.0], [223.077393, 10.0], [237.081604, 41.0], [239.106995, 999.0], [265.088104, 22.0], [283.089996, 163.0], [291.201202, 28.0], [309.201599, 28.0], [327.083099, 43.0], [327.212708, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 74.0418 Da; putative annotation: N/A; putative formula: C2H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-58_NEG:scan:530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342514", "EXTRACTSCAN": "20975", "SCANS": "20975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-0496000000-00d1af66ad1fcde986ef"}, "peaks": [[109.155998, 104.0], [122.163803, 102.0], [122.539001, 105.0], [142.067902, 104.0], [149.038696, 108.0], [159.972794, 116.0], [165.077896, 254.0], [221.104202, 111.0], [239.113205, 735.0], [267.65451, 99.0], [287.344788, 102.0], [295.138489, 399.0], [297.557587, 169.0], [313.150604, 999.0], [318.818207, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 112.0161 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060100:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342515", "EXTRACTSCAN": "20976", "SCANS": "20976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-0940000000-a88a56bd1640081db8a1"}, "peaks": [[77.610603, 21.0], [82.125603, 21.0], [90.442802, 21.0], [91.053703, 20.0], [91.491203, 21.0], [97.892899, 24.0], [101.609497, 23.0], [104.019798, 21.0], [109.029602, 79.0], [111.008904, 153.0], [111.430298, 22.0], [125.024399, 134.0], [131.440399, 51.0], [131.451401, 31.0], [131.463699, 29.0], [131.468002, 21.0], [131.473007, 32.0], [131.478607, 63.0], [131.487793, 42.0], [131.492294, 55.0], [131.499207, 70.0], [131.508896, 42.0], [131.513306, 65.0], [131.526901, 30.0], [131.533798, 56.0], [131.556, 26.0], [133.030106, 26.0], [135.045197, 76.0], [153.848495, 21.0], [158.410797, 22.0], [176.5896, 23.0], [177.019302, 459.0], [178.026993, 340.0], [179.034897, 581.0], [191.035004, 995.0], [192.038406, 28.0], [203.766205, 24.0], [215.070694, 28.0], [216.043396, 47.0], [217.050903, 100.0], [231.066696, 27.0], [233.045395, 125.0], [235.060699, 38.0], [241.050003, 93.0], [257.044495, 41.0], [259.061096, 999.0], [260.064392, 51.0], [261.0401, 57.0], [275.055115, 40.0], [285.040405, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 118.0989 Da; putative annotation: N/A; putative formula: C2H10N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2041_neg:scan:6927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342516", "EXTRACTSCAN": "20977", "SCANS": "20977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0980000000-45e0bbd77bcfe970516f"}, "peaks": [[50.958801, 20.0], [59.662899, 17.0], [82.746101, 22.0], [91.084, 19.0], [92.886703, 18.0], [93.303703, 24.0], [99.925499, 22.0], [131.050095, 448.0], [147.044998, 229.0], [149.054504, 36.0], [149.060699, 389.0], [150.583801, 21.0], [159.045105, 337.0], [160.191101, 20.0], [177.055695, 138.0], [190.797394, 20.0], [197.096695, 26.0], [231.138702, 87.0], [233.154297, 108.0], [233.190903, 25.0], [239.764297, 21.0], [249.149704, 48.0], [259.133087, 35.0], [277.108002, 31.0], [277.144012, 999.0], [277.181, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 464.1844 Da; putative annotation: N/A; putative formula: C28H32O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:7_Schmitt_Kopplin_A15M_Neg_MS2_1_28_07_2021:scan:1746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342517", "EXTRACTSCAN": "20978", "SCANS": "20978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000009000-ed422cdef5cb47981f2b"}, "peaks": [[225.017197, 216.0], [265.120514, 216.0], [269.101288, 216.0], [325.1297, 216.0], [337.126312, 216.0], [339.109589, 216.0], [353.15921, 216.0], [367.095093, 216.0], [381.149292, 333.0], [397.163605, 216.0], [405.119812, 216.0], [411.153687, 216.0], [417.127991, 216.0], [481.195496, 216.0], [501.170288, 216.0], [629.221924, 216.0], [629.229614, 216.0], [629.25769, 216.0], [629.267883, 216.0], [629.278198, 216.0], [631.202026, 216.0], [631.217407, 450.0], [631.237915, 216.0], [631.245605, 333.0], [631.24823, 333.0], [631.271179, 333.0], [639.135681, 216.0], [675.149414, 333.0], [675.157288, 333.0], [675.162598, 333.0], [675.165283, 333.0], [675.173218, 549.0], [675.178528, 666.0], [675.186523, 450.0], [675.191772, 450.0], [675.194519, 450.0], [675.197083, 450.0], [675.199707, 450.0], [675.202393, 450.0], [675.207703, 549.0], [675.218323, 450.0], [675.228882, 783.0], [675.234192, 999.0], [675.242188, 882.0], [675.252686, 549.0], [675.260681, 666.0], [675.266113, 450.0], [675.279297, 666.0], [675.28717, 450.0], [675.300476, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 618.5272 Da; putative annotation: N/A; putative formula: C37H70N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_6_NEG_C18:scan:11941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342518", "EXTRACTSCAN": "20979", "SCANS": "20979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003v-1190000000-79368482f5ddc0e7060c"}, "peaks": [[63.481499, 13.0], [65.496902, 17.0], [78.959198, 395.0], [84.275299, 20.0], [96.969902, 103.0], [109.919296, 15.0], [113.098602, 14.0], [134.986404, 17.0], [152.996399, 269.0], [171.103302, 189.0], [178.2836, 48.0], [195.139603, 102.0], [223.001999, 137.0], [240.992004, 14.0], [241.013, 704.0], [259.023895, 74.0], [277.218689, 290.0], [279.234711, 19.0], [283.229187, 36.0], [283.265411, 999.0], [283.30249, 15.0], [295.19101, 35.0], [295.229187, 741.0], [297.039398, 62.0], [327.247192, 16.0], [419.258698, 110.0], [431.21991, 30.0], [539.420776, 16.0], [551.461121, 16.0], [581.309021, 42.0], [593.275513, 14.0], [707.062012, 18.0], [877.543579, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 44.9197 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060056:scan:532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342519", "EXTRACTSCAN": "20980", "SCANS": "20980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-7c855d364413b5d40d1d"}, "peaks": [[55.444901, 15.0], [56.0858, 13.0], [57.3522, 13.0], [58.441002, 15.0], [58.4426, 30.0], [58.446999, 21.0], [58.452599, 31.0], [58.456001, 23.0], [58.458401, 21.0], [58.4636, 13.0], [58.471401, 23.0], [58.484299, 13.0], [61.9706, 30.0], [62.257801, 13.0], [71.550003, 13.0], [74.024803, 102.0], [76.295197, 14.0], [77.177399, 14.0], [84.378403, 14.0], [86.826698, 13.0], [94.308998, 13.0], [94.829498, 14.0], [101.891602, 14.0], [105.960197, 38.0], [109.6381, 14.0], [120.412201, 14.0], [121.029404, 352.0], [122.032799, 66.0], [122.429298, 13.0], [131.449997, 15.0], [131.467407, 19.0], [131.4785, 28.0], [131.489395, 33.0], [131.500107, 29.0], [131.507401, 43.0], [131.512207, 32.0], [131.527206, 44.0], [131.533203, 17.0], [131.561096, 14.0], [135.056305, 161.0], [136.059692, 18.0], [137.060394, 48.0], [137.071899, 288.0], [138.074997, 43.0], [157.227997, 15.0], [163.039902, 36.0], [166.027496, 29.0], [166.046097, 47.0], [166.998306, 18.0], [181.991501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 68.0513 Da; putative annotation: N/A; putative formula: C2H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:9311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342520", "EXTRACTSCAN": "20981", "SCANS": "20981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0090000000-bd71da4e2f7f91fd5240"}, "peaks": [[57.0331, 11.0], [79.956001, 12.0], [86.984901, 19.0], [96.958801, 11.0], [213.129196, 688.0], [217.159698, 13.0], [219.175095, 231.0], [237.185898, 160.0], [263.165588, 160.0], [280.983185, 45.0], [281.117401, 107.0], [281.175812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 86.0113 Da; putative annotation: N/A; putative formula: C2H2N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_80:scan:25466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342521", "EXTRACTSCAN": "20982", "SCANS": "20982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0890000000-a08993a31e41a6148178"}, "peaks": [[167.037994, 157.0], [172.019196, 999.0], [199.025894, 393.0], [229.032593, 694.0], [271.0354, 281.0], [271.048492, 231.0], [271.051086, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 270.1828 Da; putative annotation: N/A; putative formula: C15H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342522", "EXTRACTSCAN": "20983", "SCANS": "20983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9420000000-8cc9deb9494ab5879a93"}, "peaks": [[50.879299, 97.0], [59.014, 999.0], [59.483101, 104.0], [62.4506, 94.0], [68.995796, 380.0], [71.013802, 219.0], [71.267502, 103.0], [73.029503, 419.0], [85.029999, 158.0], [91.4589, 497.0], [100.933197, 158.0], [101.024597, 161.0], [103.916298, 135.0], [112.985901, 201.0], [130.616104, 135.0], [139.113297, 137.0], [183.102798, 424.0], [192.420303, 161.0], [255.160904, 512.0], [269.175812, 267.0], [271.05249, 145.0], [463.218506, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 37.8781 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D7:scan:120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342523", "EXTRACTSCAN": "20984", "SCANS": "20984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-9440000000-6234a1d2b3f4f97869a5"}, "peaks": [[58.883202, 23.0], [59.013699, 92.0], [71.013702, 83.0], [71.055, 21.0], [71.095497, 18.0], [73.029503, 38.0], [75.329597, 20.0], [78.959198, 154.0], [89.024399, 33.0], [92.927902, 999.0], [94.924896, 28.0], [96.922096, 35.0], [96.969498, 252.0], [98.643303, 21.0], [101.0243, 110.0], [112.985603, 594.0], [164.957397, 26.0], [164.988602, 25.0], [174.997498, 48.0], [190.926407, 45.0], [193.072403, 24.0], [211.082397, 688.0], [213.087402, 25.0], [233.992096, 90.0], [248.884399, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 819.6905 Da; putative annotation: N/A; putative formula: C57H89NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "998.747000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SFG-WM_n:scan:6623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342524", "EXTRACTSCAN": "20985", "SCANS": "20985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-2901000100-2f64c680023f80d35f31"}, "peaks": [[89.023399, 952.0], [94.312103, 144.0], [100.932297, 167.0], [101.023697, 999.0], [113.023201, 664.0], [115.9198, 189.0], [119.033798, 285.0], [131.032898, 206.0], [131.466003, 163.0], [143.033401, 245.0], [161.044907, 211.0], [174.954407, 203.0], [263.237701, 177.0], [305.046112, 544.0], [416.292114, 177.0], [454.343597, 172.0], [532.154907, 175.0], [582.96991, 187.0], [674.641418, 296.0], [709.70282, 177.0], [741.621704, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 318.1464 Da; putative annotation: N/A; putative formula: C18H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:2396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342525", "EXTRACTSCAN": "20986", "SCANS": "20986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9630010000-ffbb41c8d05213070861"}, "peaks": [[59.0126, 240.0], [71.012604, 348.0], [72.991798, 689.0], [73.028297, 999.0], [75.007599, 279.0], [78.917702, 187.0], [79.9562, 469.0], [80.963898, 567.0], [83.049103, 186.0], [85.028297, 298.0], [87.007401, 531.0], [87.043999, 199.0], [93.033203, 201.0], [95.048897, 235.0], [96.958801, 352.0], [97.028297, 190.0], [99.007599, 312.0], [99.043999, 208.0], [101.0233, 340.0], [107.049301, 205.0], [111.007698, 213.0], [111.043999, 340.0], [113.023201, 260.0], [121.064796, 176.0], [123.043999, 176.0], [125.059799, 228.0], [137.059906, 252.0], [139.039093, 318.0], [139.076004, 172.0], [149.060196, 222.0], [153.054596, 249.0], [155.0336, 187.0], [155.070694, 177.0], [163.076096, 173.0], [177.091003, 189.0], [179.070404, 179.0], [183.065308, 179.0], [189.091904, 184.0], [221.084, 442.0], [221.102203, 751.0], [221.115906, 379.0], [221.126205, 381.0], [221.136307, 253.0], [269.104309, 188.0], [271.097595, 180.0], [312.281189, 182.0], [317.138885, 234.0], [511.142303, 262.0], [511.181305, 676.0], [511.219604, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 848.3665 Da; putative annotation: N/A; putative formula: C36H52N10O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1046.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:50:scan:2687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342526", "EXTRACTSCAN": "20987", "SCANS": "20987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1910100000-7d5ae04ffccdf1a91112"}, "peaks": [[82.030197, 420.0], [108.0467, 999.0], [112.041603, 254.0], [116.051804, 484.0], [136.040298, 944.0], [144.333099, 121.0], [155.081696, 151.0], [157.076508, 185.0], [169.221405, 129.0], [181.096298, 244.0], [199.482193, 124.0], [203.081406, 253.0], [217.719406, 115.0], [245.333298, 143.0], [270.888306, 141.0], [300.558014, 122.0], [435.180908, 460.0], [545.877075, 115.0], [604.183472, 139.0], [629.535217, 141.0], [847.354614, 205.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 448.1579 Da; putative annotation: N/A; putative formula: C19H28O12)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_5RZM_BESC-13-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run522:scan:1242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342527", "EXTRACTSCAN": "20988", "SCANS": "20988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-0907001000-23d4e0a727a7e52a6091"}, "peaks": [[137.024597, 12.0], [138.032394, 63.0], [153.055801, 110.0], [182.022095, 101.0], [197.045593, 991.0], [202.078796, 98.0], [202.101105, 10.0], [295.022614, 18.0], [309.0383, 17.0], [311.053894, 21.0], [341.088013, 10.0], [359.098389, 999.0], [447.069702, 23.0], [599.116821, 127.0], [645.203308, 157.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 460.1626 Da; putative annotation: N/A; putative formula: C28H29O2PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098463_n:scan:1277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342528", "EXTRACTSCAN": "20989", "SCANS": "20989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-c2ad6a99bf9086cc1991"}, "peaks": [[59.009701, 11.0], [59.012402, 164.0], [61.9869, 19.0], [71.012299, 24.0], [85.028099, 13.0], [89.022797, 15.0], [96.958702, 54.0], [101.022797, 24.0], [111.007103, 14.0], [113.023201, 18.0], [121.028297, 74.0], [137.023102, 11.0], [138.031006, 45.0], [138.969498, 17.0], [139.038498, 12.0], [147.080093, 11.0], [149.059204, 15.0], [153.042297, 16.0], [153.054703, 303.0], [168.005295, 12.0], [182.021301, 80.0], [183.029404, 82.0], [197.044998, 999.0], [225.041107, 20.0], [239.056702, 42.0], [315.161194, 99.0], [477.145813, 16.0], [477.209595, 18.0], [597.183411, 19.0], [657.262207, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 185.9989 Da; putative annotation: N/A; putative formula: C7H6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342529", "EXTRACTSCAN": "20990", "SCANS": "20990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-2931000000-c72aa253c24d570cb902"}, "peaks": [[59.012402, 40.0], [71.012497, 27.0], [75.007301, 23.0], [79.955902, 192.0], [80.963799, 116.0], [82.178703, 10.0], [85.028099, 58.0], [87.007401, 14.0], [89.022797, 12.0], [89.623398, 11.0], [99.007004, 21.0], [108.020302, 39.0], [109.028099, 14.0], [113.022903, 34.0], [123.043701, 177.0], [124.015198, 62.0], [150.989899, 11.0], [151.038895, 999.0], [164.0345, 12.0], [164.046707, 66.0], [179.070496, 163.0], [225.570908, 12.0], [243.029404, 25.0], [258.053314, 39.0], [273.077087, 199.0], [275.092712, 364.0], [275.122009, 11.0], [336.596588, 14.0], [355.048615, 286.0], [355.094086, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 186.0531 Da; putative annotation: N/A; putative formula: C8H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342530", "EXTRACTSCAN": "20991", "SCANS": "20991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-2932000000-45b37ab251db5e9cf999"}, "peaks": [[59.012299, 22.0], [71.012604, 13.0], [75.007301, 15.0], [79.955803, 172.0], [80.963699, 130.0], [85.027802, 41.0], [108.020599, 48.0], [109.028, 18.0], [113.023102, 23.0], [123.0438, 182.0], [124.015503, 52.0], [151.038895, 999.0], [161.060394, 12.0], [164.0466, 52.0], [179.070404, 83.0], [227.578995, 10.0], [230.996704, 18.0], [243.029007, 30.0], [245.080902, 14.0], [258.053711, 41.0], [273.077209, 183.0], [275.093109, 329.0], [275.12381, 15.0], [355.003906, 13.0], [355.048706, 350.0], [355.093903, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 440.0953 Da; putative annotation: N/A; putative formula: C19H20O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342531", "EXTRACTSCAN": "20992", "SCANS": "20992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-b219572397afdfd7c03f"}, "peaks": [[50.9692, 15.0], [52.819599, 14.0], [53.429798, 14.0], [54.0765, 13.0], [57.552601, 16.0], [72.991501, 21.0], [73.228798, 15.0], [74.699203, 17.0], [75.160698, 23.0], [87.243797, 17.0], [91.797096, 63.0], [96.958603, 53.0], [102.168198, 19.0], [102.313499, 18.0], [109.028099, 42.0], [110.974297, 19.0], [121.028, 21.0], [121.775101, 24.0], [123.0438, 27.0], [133.028198, 58.0], [134.036194, 27.0], [135.044006, 406.0], [136.046997, 26.0], [137.022705, 34.0], [153.327805, 20.0], [161.023193, 154.0], [162.026093, 21.0], [173.958496, 17.0], [175.039398, 20.0], [177.018799, 26.0], [179.033997, 481.0], [180.037506, 38.0], [181.873795, 19.0], [193.031799, 39.0], [193.049698, 999.0], [194.054398, 30.0], [197.0457, 17.0], [237.205002, 20.0], [277.709686, 17.0], [294.756805, 19.0], [300.198792, 17.0], [339.052002, 18.0], [362.333191, 20.0], [373.092896, 54.0], [408.570404, 24.0], [588.198486, 22.0], [588.872681, 22.0], [589.710693, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 384.2503 Da; putative annotation: N/A; putative formula: C25H38O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342532", "EXTRACTSCAN": "20993", "SCANS": "20993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pei-8916015000-534e66e90841366e8406"}, "peaks": [[71.012299, 168.0], [72.9916, 29.0], [75.007103, 369.0], [82.065598, 28.0], [83.012199, 42.0], [83.048599, 47.0], [85.027901, 419.0], [85.064201, 62.0], [87.007004, 235.0], [87.043098, 52.0], [88.986504, 45.0], [95.0485, 41.0], [96.007797, 31.0], [97.027901, 29.0], [101.022903, 56.0], [109.0644, 46.0], [111.007401, 203.0], [111.0439, 51.0], [113.022903, 95.0], [113.059196, 33.0], [115.038597, 36.0], [115.431, 26.0], [121.064903, 35.0], [123.080902, 31.0], [125.059998, 42.0], [125.095802, 53.0], [126.903503, 46.0], [127.037804, 28.0], [128.033997, 68.0], [129.017899, 379.0], [137.059692, 34.0], [139.038803, 59.0], [139.075302, 56.0], [153.0186, 43.0], [165.091003, 101.0], [167.036697, 46.0], [171.101196, 41.0], [179.142395, 38.0], [183.101395, 48.0], [201.112, 241.0], [305.516815, 28.0], [308.193909, 30.0], [353.233185, 482.0], [365.232788, 70.0], [383.244293, 547.0], [395.241913, 30.0], [444.64389, 29.0], [544.73938, 30.0], [591.304016, 284.0], [609.312988, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 195.1357 Da; putative annotation: N/A; putative formula: C6H13N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:7_1_clavu_M_SAMPLE_OE_5-Media_7_A7_Neg:scan:2251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342533", "EXTRACTSCAN": "20994", "SCANS": "20994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0589000000-f0c3667fb311987f31ad"}, "peaks": [[75.006798, 11.0], [85.027397, 13.0], [93.069397, 16.0], [95.035797, 13.0], [105.017403, 13.0], [118.065102, 14.0], [120.079903, 13.0], [121.051697, 29.0], [122.0597, 39.0], [124.075302, 62.0], [125.095596, 19.0], [134.059692, 16.0], [136.074905, 11.0], [138.054092, 10.0], [146.059799, 217.0], [148.0755, 96.0], [150.091095, 139.0], [162.054901, 20.0], [171.1017, 19.0], [183.137497, 12.0], [185.117294, 62.0], [201.112305, 23.0], [207.137695, 16.0], [209.117401, 81.0], [211.132904, 14.0], [215.118195, 135.0], [227.081497, 25.0], [228.139603, 22.0], [241.098007, 49.0], [243.113495, 373.0], [243.149506, 71.0], [254.984695, 17.0], [255.113403, 22.0], [263.165009, 29.0], [269.129395, 27.0], [271.145294, 168.0], [279.196411, 13.0], [287.140015, 112.0], [297.124115, 27.0], [297.208588, 14.0], [315.135193, 999.0], [341.113495, 11.0], [341.19809, 10.0], [359.125214, 185.0], [359.207214, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 43.9792 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_56:scan:1327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342534", "EXTRACTSCAN": "20995", "SCANS": "20995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-5910000000-245847c7f2e5de65301a"}, "peaks": [[57.034302, 713.0], [59.013401, 999.0], [71.013496, 451.0], [72.992798, 765.0], [73.029297, 361.0], [75.008698, 331.0], [83.050102, 243.0], [85.029099, 622.0], [86.024696, 295.0], [87.008499, 734.0], [95.050201, 301.0], [96.959999, 249.0], [97.029404, 532.0], [99.008904, 291.0], [101.023903, 323.0], [109.065697, 359.0], [111.008598, 282.0], [111.044998, 319.0], [112.040497, 388.0], [112.985199, 294.0], [113.024399, 446.0], [119.085297, 276.0], [121.065903, 319.0], [122.061096, 236.0], [123.045097, 531.0], [123.081703, 251.0], [125.024002, 398.0], [133.065598, 232.0], [135.044205, 323.0], [135.082199, 288.0], [137.060394, 276.0], [147.081604, 311.0], [149.096497, 270.0], [153.055496, 227.0], [155.498398, 227.0], [163.076004, 488.0], [163.113098, 252.0], [173.096603, 735.0], [175.075104, 302.0], [175.1129, 312.0], [177.091995, 278.0], [187.113205, 283.0], [189.091705, 522.0], [189.128098, 320.0], [191.107407, 299.0], [199.1138, 369.0], [217.086594, 413.0], [217.124405, 667.0], [233.119507, 320.0], [367.108887, 244.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 300.1211 Da; putative annotation: N/A; putative formula: C14H20O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098480_n:scan:1108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342535", "EXTRACTSCAN": "20996", "SCANS": "20996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-37677d65ca4b73c0d3f5"}, "peaks": [[58.564899, 14.0], [59.012299, 70.0], [59.192799, 14.0], [60.922199, 15.0], [67.748901, 17.0], [69.809402, 16.0], [71.012199, 51.0], [73.027802, 26.0], [79.968597, 17.0], [85.027901, 38.0], [85.179802, 16.0], [87.007103, 21.0], [87.043297, 17.0], [87.4767, 15.0], [89.023003, 47.0], [94.349098, 15.0], [97.027397, 15.0], [101.022903, 53.0], [108.020599, 19.0], [109.027901, 17.0], [113.023003, 22.0], [119.264999, 17.0], [123.006798, 21.0], [123.043297, 19.0], [125.023102, 30.0], [137.060501, 19.0], [138.031204, 44.0], [141.055496, 17.0], [150.890305, 17.0], [151.039505, 20.0], [152.010498, 70.0], [153.015396, 35.0], [153.054306, 98.0], [157.122101, 33.0], [161.044601, 45.0], [182.021103, 264.0], [197.0448, 999.0], [241.701004, 20.0], [246.411804, 18.0], [283.511993, 19.0], [319.177887, 20.0], [324.490112, 18.0], [451.219086, 81.0], [479.154297, 44.0], [497.12561, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 132.0425 Da; putative annotation: D-Ribose; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:13376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342536", "EXTRACTSCAN": "20997", "SCANS": "20997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-9500400000-d6e352c9fc6e59722da5"}, "peaks": [[50.988098, 214.0], [59.013901, 999.0], [71.013901, 401.0], [78.574501, 211.0], [83.7528, 206.0], [87.008904, 232.0], [89.024696, 694.0], [101.024498, 310.0], [101.476898, 219.0], [119.723701, 210.0], [131.0345, 292.0], [149.047501, 362.0], [156.617096, 203.0], [191.057404, 308.0], [353.614502, 209.0], [415.146088, 718.0], [473.150391, 419.0], [473.3078, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 242.0011 Da; putative annotation: (E)-1-Hydroxy-2-methylbut-2-enyl 4-diphosphate; putative formula: C6H12O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_3:scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342537", "EXTRACTSCAN": "20998", "SCANS": "20998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-9070000000-f9799b134b629acdb0b4"}, "peaks": [[78.954399, 594.0], [96.964302, 992.0], [138.973297, 49.0], [168.982605, 52.0], [198.992798, 55.0], [241.002502, 226.0], [259.012695, 999.0], [260.016388, 23.0], [501.023712, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 648.211 Da; putative annotation: STACHYOSE; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097180_n:scan:144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342538", "EXTRACTSCAN": "20999", "SCANS": "20999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9611000000-721ca8d3d5d434dde6be"}, "peaks": [[59.012299, 308.0], [62.2561, 113.0], [68.682198, 142.0], [69.965599, 98.0], [71.012299, 303.0], [72.238899, 130.0], [87.007103, 206.0], [89.022797, 595.0], [96.958702, 999.0], [101.023003, 410.0], [113.023102, 565.0], [143.033997, 132.0], [155.0298, 131.0], [161.044601, 430.0], [179.056107, 212.0], [186.317093, 129.0], [221.065704, 177.0], [265.857086, 128.0], [265.895386, 130.0], [323.101715, 132.0], [357.000702, 126.0], [383.119385, 130.0], [537.122009, 147.0], [797.318909, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 314.1375 Da; putative annotation: N/A; putative formula: C16H26O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096912_n:scan:991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342539", "EXTRACTSCAN": "21000", "SCANS": "21000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pkj-9301100000-d30654355ff97b429f7b"}, "peaks": [[52.890999, 271.0], [56.264, 291.0], [59.012299, 733.0], [60.4739, 275.0], [69.8022, 269.0], [71.012199, 584.0], [71.445, 307.0], [73.028297, 440.0], [75.8843, 296.0], [78.733101, 317.0], [85.027298, 286.0], [89.023003, 999.0], [99.007301, 539.0], [101.023201, 838.0], [113.023003, 367.0], [145.060104, 399.0], [163.509995, 348.0], [188.144104, 332.0], [236.699905, 341.0], [331.946289, 356.0], [356.233795, 370.0], [358.276611, 382.0], [477.199707, 968.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 206.0579 Da; putative annotation: N/A; putative formula: C11H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_GA8_01_3023:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342541", "EXTRACTSCAN": "21002", "SCANS": "21002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0925200200-4cb41490d07df9a7da54"}, "peaks": [[85.029099, 69.0], [97.0289, 39.0], [101.0252, 83.0], [113.024902, 325.0], [131.039093, 146.0], [143.032104, 87.0], [145.049896, 75.0], [146.0634, 68.0], [146.962494, 67.0], [147.003693, 24.0], [149.043503, 186.0], [157.085205, 57.0], [159.034805, 37.0], [161.0448, 38.0], [173.022293, 45.0], [173.046494, 65.0], [174.9505, 107.0], [187.058899, 46.0], [205.070297, 53.0], [217.069595, 67.0], [235.072098, 28.0], [236.0616, 30.0], [237.110306, 41.0], [259.063202, 30.0], [277.099213, 87.0], [299.041809, 53.0], [299.096802, 45.0], [337.112793, 999.0], [338.113403, 137.0], [409.131805, 299.0], [427.144012, 47.0], [452.14801, 29.0], [469.153503, 33.0], [492.074493, 35.0], [541.177185, 32.0], [543.455383, 42.0], [545.346924, 26.0], [572.357971, 47.0], [615.401611, 33.0], [747.429382, 39.0], [764.476379, 26.0], [765.432007, 420.0], [766.454712, 89.0], [817.848572, 25.0], [837.473572, 25.0], [838.455994, 37.0], [1085.529785, 34.0], [1173.788208, 49.0], [1175.57605, 162.0], [1176.584839, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 88.016 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine91_Top10_NEG:scan:4216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342542", "EXTRACTSCAN": "21003", "SCANS": "21003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-90f4ab98bd9d58b55bfd"}, "peaks": [[58.0047, 44.0], [58.0051, 80.0], [58.005501, 110.0], [58.005901, 91.0], [58.006401, 52.0], [59.012199, 65.0], [59.012699, 155.0], [59.0131, 255.0], [59.0135, 303.0], [59.013901, 216.0], [59.0144, 115.0], [71.011398, 70.0], [71.012001, 194.0], [71.012497, 490.0], [71.0131, 816.0], [71.013702, 999.0], [71.014198, 735.0], [71.014801, 408.0], [71.015404, 111.0], [72.9916, 91.0], [72.992203, 162.0], [72.992798, 217.0], [72.993401, 173.0], [72.994003, 101.0], [78.918602, 52.0], [80.916496, 58.0], [80.917198, 50.0], [85.029404, 60.0], [85.030098, 51.0], [87.008499, 58.0], [87.0093, 48.0], [89.021896, 48.0], [89.022697, 145.0], [89.023499, 274.0], [89.0243, 401.0], [89.025101, 368.0], [89.025902, 228.0], [89.026703, 97.0], [101.0233, 51.0], [101.0243, 79.0], [101.025299, 80.0], [101.026199, 50.0], [113.023201, 49.0], [113.0243, 58.0], [138.998093, 119.0], [138.999603, 221.0], [139.001205, 313.0], [139.002701, 267.0], [139.004303, 160.0], [139.005798, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HOMOCYSTEINE (delta mass: 132.0423 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081290:F_9H_Campy_60stepped_1E5_Top5:scan:2877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342543", "EXTRACTSCAN": "21004", "SCANS": "21004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9600000000-9bdde0fb89768519d143"}, "peaks": [[58.0051, 24.0], [58.005299, 28.0], [58.005501, 24.0], [59.012699, 22.0], [59.012901, 50.0], [59.0131, 66.0], [59.013302, 52.0], [59.013599, 23.0], [71.012398, 45.0], [71.012703, 124.0], [71.013, 210.0], [71.013298, 254.0], [71.013496, 185.0], [71.013802, 102.0], [71.014099, 31.0], [74.989304, 46.0], [74.989601, 186.0], [74.989899, 496.0], [74.990196, 830.0], [74.990501, 999.0], [74.990799, 727.0], [74.991096, 405.0], [74.991402, 127.0], [74.991699, 34.0], [86.990196, 26.0], [86.990601, 32.0], [86.990898, 28.0], [105.000198, 66.0], [105.000702, 131.0], [105.001198, 195.0], [105.001701, 180.0], [105.002197, 111.0], [105.0028, 48.0], [134.025101, 24.0], [134.025803, 76.0], [134.026505, 246.0], [134.027298, 457.0], [134.028, 649.0], [134.028702, 566.0], [134.029495, 343.0], [134.030197, 137.0], [134.030899, 32.0], [176.035995, 37.0], [176.037094, 82.0], [176.038193, 130.0], [176.039307, 140.0], [176.040497, 93.0], [176.041595, 45.0], [206.048203, 28.0], [206.049606, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 70.0054 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342545", "EXTRACTSCAN": "21006", "SCANS": "21006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8923000000-130a4c36d35a74c8d9ed"}, "peaks": [[59.012798, 519.0], [61.9874, 114.0], [71.012802, 255.0], [73.028503, 209.0], [73.032501, 46.0], [77.542702, 49.0], [80.760498, 42.0], [83.012604, 67.0], [85.028603, 122.0], [89.023399, 999.0], [101.023499, 430.0], [103.4319, 45.0], [105.674599, 54.0], [113.023201, 214.0], [114.055298, 54.0], [116.927002, 82.0], [119.033096, 113.0], [128.034698, 444.0], [131.034302, 108.0], [143.033295, 105.0], [149.044098, 50.0], [161.044296, 158.0], [163.060501, 174.0], [164.5495, 53.0], [173.0923, 265.0], [181.071594, 48.0], [190.644394, 47.0], [195.077301, 172.0], [205.072006, 65.0], [223.081894, 253.0], [235.234802, 47.0], [253.091599, 115.0], [270.108795, 98.0], [295.093414, 129.0], [306.200195, 90.0], [325.113007, 162.0], [343.123901, 141.0], [349.103912, 58.0], [385.125885, 416.0], [385.1763, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 166.0479 Da; putative annotation: N/A; putative formula: C5H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:4434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342546", "EXTRACTSCAN": "21007", "SCANS": "21007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-ee5d3375e475b8217347"}, "peaks": [[58.005402, 152.0], [58.0056, 212.0], [58.005798, 177.0], [58.006001, 105.0], [59.012901, 136.0], [59.013199, 267.0], [59.013401, 402.0], [59.013599, 382.0], [59.013802, 239.0], [59.014, 107.0], [71.012901, 301.0], [71.013199, 629.0], [71.013496, 979.0], [71.013802, 999.0], [71.014099, 649.0], [71.014297, 314.0], [72.992302, 149.0], [72.992599, 274.0], [72.992897, 382.0], [72.993202, 319.0], [72.9935, 190.0], [75.008499, 157.0], [75.008797, 158.0], [75.009102, 100.0], [79.957001, 114.0], [79.957298, 140.0], [79.957703, 102.0], [80.9646, 169.0], [80.964996, 273.0], [80.965302, 301.0], [80.965698, 204.0], [80.966003, 104.0], [89.023499, 115.0], [89.023903, 239.0], [89.0243, 372.0], [89.024696, 373.0], [89.025101, 240.0], [89.025497, 114.0], [101.023399, 222.0], [101.023804, 398.0], [101.0243, 547.0], [101.024803, 458.0], [101.025299, 274.0], [101.025803, 103.0], [119.033699, 140.0], [119.034302, 246.0], [119.034897, 327.0], [119.0355, 261.0], [119.036102, 155.0], [187.109406, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 89.5056 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:5575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342547", "EXTRACTSCAN": "21008", "SCANS": "21008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-5815dedca7a0d6882994"}, "peaks": [[58.004799, 121.0], [58.005299, 180.0], [58.005699, 169.0], [58.0061, 106.0], [59.012402, 158.0], [59.012901, 268.0], [59.013302, 340.0], [59.013699, 259.0], [59.014198, 149.0], [71.011703, 130.0], [71.012199, 405.0], [71.012802, 726.0], [71.013397, 999.0], [71.013901, 833.0], [71.014503, 498.0], [71.015099, 187.0], [72.991898, 173.0], [72.9925, 263.0], [72.993103, 251.0], [72.993698, 157.0], [85.028999, 94.0], [85.029701, 91.0], [87.008202, 93.0], [87.009003, 98.0], [89.022202, 95.0], [89.023003, 222.0], [89.023804, 360.0], [89.024597, 399.0], [89.025398, 274.0], [89.026199, 144.0], [97.002098, 227.0], [97.002998, 434.0], [97.003899, 637.0], [97.004898, 579.0], [97.005798, 359.0], [97.006699, 156.0], [101.023499, 144.0], [101.024498, 166.0], [101.025497, 117.0], [113.023903, 101.0], [113.025002, 98.0], [134.059998, 121.0], [134.061401, 136.0], [134.062897, 94.0], [138.001602, 88.0], [138.998596, 151.0], [139.000198, 243.0], [139.001694, 254.0], [139.003296, 168.0], [178.051407, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 152.0245 Da; putative annotation: N/A; putative formula: C4H9O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342548", "EXTRACTSCAN": "21009", "SCANS": "21009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dj-9520000000-15ead3da9bd5868059ae"}, "peaks": [[59.012798, 756.0], [69.033302, 153.0], [71.0131, 309.0], [72.991798, 647.0], [73.028603, 202.0], [83.049202, 331.0], [85.028503, 301.0], [89.0233, 176.0], [96.959198, 251.0], [99.043602, 485.0], [109.028099, 552.0], [111.044502, 187.0], [115.037903, 183.0], [127.038399, 999.0], [145.048706, 245.0], [182.860504, 174.0], [217.070404, 187.0], [261.096985, 248.0], [279.107086, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 120.1186 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B5_Hilic_neg:scan:3955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342549", "EXTRACTSCAN": "21010", "SCANS": "21010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5490000000-d58b7585eefb9a7e1269"}, "peaks": [[61.988602, 446.0], [71.014099, 186.0], [73.025902, 38.0], [73.0466, 13.0], [75.007301, 313.0], [81.958702, 13.0], [83.010696, 40.0], [85.029701, 143.0], [88.753899, 28.0], [89.024696, 202.0], [95.014, 29.0], [97.028999, 102.0], [99.005302, 29.0], [99.0159, 132.0], [101.025398, 96.0], [111.005699, 78.0], [113.023903, 149.0], [113.033401, 31.0], [117.0196, 64.0], [119.034798, 185.0], [120.0159, 48.0], [130.052505, 50.0], [132.046295, 34.0], [153.0979, 55.0], [166.049896, 152.0], [166.057602, 114.0], [168.052902, 115.0], [170.044098, 77.0], [201.147507, 157.0], [219.053101, 131.0], [229.170502, 179.0], [230.802902, 112.0], [230.862595, 67.0], [231.007294, 34.0], [231.210495, 22.0], [231.412292, 45.0], [231.822495, 45.0], [233.462997, 90.0], [233.877197, 90.0], [235.642303, 68.0], [235.870804, 68.0], [237.0625, 999.0], [239.917694, 69.0], [253.114304, 94.0], [254.162994, 235.0], [257.927307, 166.0], [272.064911, 24.0], [276.888092, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 87.9949 Da; putative annotation: N/A; putative formula: C6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342550", "EXTRACTSCAN": "21011", "SCANS": "21011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-6942010000-a28c7dd3ed651ade7ddb"}, "peaks": [[56.328201, 139.0], [58.049801, 125.0], [59.013699, 237.0], [65.040398, 145.0], [71.596199, 124.0], [78.539398, 123.0], [82.867599, 128.0], [87.209297, 133.0], [87.3918, 124.0], [87.528099, 153.0], [89.024498, 396.0], [95.066704, 150.0], [97.807297, 120.0], [101.024696, 204.0], [105.405602, 161.0], [109.233597, 131.0], [112.985703, 999.0], [113.024399, 141.0], [116.581001, 121.0], [116.746597, 121.0], [120.028603, 115.0], [129.515594, 137.0], [139.418396, 130.0], [179.056595, 494.0], [216.409805, 620.0], [221.067505, 176.0], [243.049301, 199.0], [285.051208, 139.0], [297.69809, 125.0], [304.134399, 238.0], [304.80661, 148.0], [316.428192, 135.0], [357.142609, 135.0], [370.545288, 152.0], [400.43161, 126.0], [421.993011, 145.0], [503.161407, 399.0], [540.431519, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CREATININE (delta mass: 86.0259 Da; putative annotation: N/A; putative formula: C6H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-02:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342551", "EXTRACTSCAN": "21012", "SCANS": "21012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1900000000-1d1f3dea4ef01384c4b6"}, "peaks": [[59.013302, 76.0], [71.013298, 67.0], [72.044899, 134.0], [78.958603, 110.0], [80.964699, 216.0], [82.029404, 63.0], [82.960503, 67.0], [83.024597, 50.0], [84.045097, 57.0], [85.029099, 44.0], [87.0084, 55.0], [88.040001, 47.0], [98.035698, 85.0], [99.044998, 70.0], [101.0242, 54.0], [108.045403, 79.0], [109.040802, 64.0], [110.024902, 49.0], [110.061096, 65.0], [111.019997, 55.0], [111.044998, 74.0], [112.040398, 47.0], [112.051697, 393.0], [116.071701, 230.0], [122.024803, 68.0], [124.040398, 210.0], [126.056, 71.0], [127.040298, 78.0], [127.0513, 378.0], [128.0354, 532.0], [128.054703, 82.0], [132.030304, 127.0], [136.040604, 84.0], [138.056107, 155.0], [139.0401, 103.0], [140.046707, 163.0], [152.035294, 261.0], [153.067307, 63.0], [154.051102, 999.0], [154.061401, 159.0], [155.035202, 81.0], [155.053802, 65.0], [155.082794, 48.0], [156.066696, 151.0], [172.010498, 48.0], [180.078003, 210.0], [197.0681, 135.0], [198.040802, 298.0], [198.077393, 73.0], [198.087402, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO01045 Hexahydrocurcumin (delta mass: 67.978 Da; putative annotation: N/A; putative formula: C3HP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P24:scan:19365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342552", "EXTRACTSCAN": "21013", "SCANS": "21013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0321900000-58733f110ee61c0876fe"}, "peaks": [[117.035599, 817.0], [179.058899, 935.0], [187.045197, 899.0], [261.073395, 672.0], [261.081085, 717.0], [264.985413, 727.0], [363.114594, 472.0], [373.160187, 745.0], [377.281586, 100.0], [401.284698, 581.0], [441.121796, 572.0], [441.125092, 463.0], [441.128387, 427.0], [441.128387, 781.0], [441.128387, 999.0], [441.135101, 518.0], [441.138489, 599.0], [441.138489, 917.0], [441.141815, 563.0], [441.148499, 454.0], [441.148499, 481.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phomalone (delta mass: 106.029 Da; putative annotation: N/A; putative formula: C2H7N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-10-Neg_01_5824:scan:1926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342553", "EXTRACTSCAN": "21014", "SCANS": "21014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0957000000-53e3ecad31337694dbe2"}, "peaks": [[97.066902, 136.0], [101.025497, 132.0], [114.830803, 59.0], [116.053596, 151.0], [122.556099, 48.0], [123.022003, 73.0], [132.046997, 101.0], [149.044006, 105.0], [155.565308, 50.0], [160.040497, 999.0], [160.155304, 65.0], [160.559006, 54.0], [161.044098, 358.0], [161.074905, 46.0], [162.045197, 130.0], [162.059006, 119.0], [175.290405, 50.0], [175.305206, 52.0], [175.473801, 75.0], [177.075897, 115.0], [205.039505, 109.0], [218.7939, 48.0], [219.054092, 394.0], [219.458206, 48.0], [220.064102, 84.0], [224.230606, 65.0], [224.446503, 77.0], [238.411102, 50.0], [250.9608, 84.0], [251.046494, 163.0], [253.100906, 241.0], [271.012299, 172.0], [275.131012, 105.0], [282.965302, 57.0], [315.139496, 69.0], [328.840302, 52.0], [328.953888, 59.0], [329.116486, 318.0], [329.227295, 101.0], [329.705505, 59.0], [330.357513, 50.0], [331.120911, 92.0], [340.93689, 46.0], [341.115906, 819.0], [341.405487, 63.0], [341.937286, 44.0], [342.120087, 186.0], [343.556702, 59.0], [347.134491, 92.0], [359.123199, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-[4-Hydroxy-3-[(1E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-5-methoxyphenyl]-2-propenoic acid = poacic acid (delta mass: 543.1657 Da; putative annotation: N/A; putative formula: C23H29N9OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "884.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_GG10_01_3061:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342554", "EXTRACTSCAN": "21015", "SCANS": "21015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0039000000-4a82ac8f97aaa26c449a"}, "peaks": [[237.089798, 11.0], [239.070999, 54.0], [251.069, 14.0], [252.077499, 91.0], [267.064209, 220.0], [267.0979, 95.0], [268.039398, 14.0], [268.10379, 15.0], [269.045288, 39.0], [282.087891, 67.0], [283.060486, 56.0], [297.111694, 32.0], [298.081604, 12.0], [311.055786, 608.0], [312.057709, 13.0], [313.104492, 21.0], [326.07901, 124.0], [341.101898, 999.0], [342.105103, 96.0], [385.093414, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00347607-02!2-acetyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (delta mass: 236.1362 Da; putative annotation: N/A; putative formula: C6H12N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3063:scan:792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342555", "EXTRACTSCAN": "21016", "SCANS": "21016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390302000-86d14f5b61e3a01ca5a8"}, "peaks": [[137.023605, 173.0], [151.073196, 105.0], [162.998703, 68.0], [195.067093, 537.0], [207.066101, 999.0], [209.084, 583.0], [214.207901, 112.0], [221.084396, 675.0], [261.003693, 113.0], [263.121704, 98.0], [398.189209, 80.0], [403.131714, 142.0], [417.151886, 733.0], [420.139893, 71.0], [652.358276, 123.0], [653.296387, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 427.3298 Da; putative annotation: N/A; putative formula: C24H45NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E12:scan:1635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342556", "EXTRACTSCAN": "21017", "SCANS": "21017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9505000000-a09f5a0f01318a2693dc"}, "peaks": [[54.230499, 232.0], [55.050598, 190.0], [59.0131, 690.0], [66.121201, 193.0], [71.013199, 569.0], [72.992699, 241.0], [85.107903, 231.0], [89.0242, 735.0], [101.024399, 928.0], [119.035301, 481.0], [131.034897, 254.0], [156.618301, 239.0], [251.021301, 226.0], [352.323486, 999.0], [390.751312, 286.0], [396.312195, 641.0], [431.206787, 305.0], [501.419312, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 422.232 Da; putative annotation: N/A; putative formula: C24H30N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342557", "EXTRACTSCAN": "21018", "SCANS": "21018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600251000-3a761881c6b0f3f49c4c"}, "peaks": [[53.3218, 52.0], [54.080399, 51.0], [54.0839, 47.0], [56.456402, 46.0], [59.012901, 608.0], [66.773804, 49.0], [67.881798, 55.0], [71.013, 293.0], [73.028801, 178.0], [85.028702, 141.0], [89.023697, 274.0], [101.023598, 346.0], [103.039299, 74.0], [108.945801, 50.0], [113.023804, 235.0], [119.034203, 154.0], [128.748596, 51.0], [130.9646, 54.0], [143.034698, 64.0], [161.045105, 117.0], [170.229599, 50.0], [176.833298, 47.0], [186.565201, 47.0], [187.463501, 48.0], [190.223099, 45.0], [219.833405, 71.0], [264.999512, 57.0], [273.482788, 49.0], [439.234406, 289.0], [470.966187, 55.0], [485.303802, 95.0], [585.293091, 999.0], [620.116028, 70.0], [631.361572, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 120.0321 Da; putative annotation: N/A; putative formula: C6H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:1285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342558", "EXTRACTSCAN": "21019", "SCANS": "21019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-3900000000-874266b6588450769e26"}, "peaks": [[53.5135, 37.0], [56.953201, 33.0], [59.0135, 108.0], [65.139397, 39.0], [65.803299, 36.0], [67.937599, 43.0], [68.008904, 43.0], [71.013603, 48.0], [72.992798, 43.0], [83.009697, 44.0], [85.029404, 175.0], [87.008698, 45.0], [88.039398, 39.0], [89.0243, 52.0], [91.807701, 53.0], [93.045502, 79.0], [95.013603, 87.0], [96.959999, 146.0], [99.008904, 63.0], [101.0242, 192.0], [103.0037, 68.0], [113.024399, 672.0], [114.055603, 49.0], [117.018898, 79.0], [133.013794, 47.0], [137.035507, 999.0], [145.014297, 583.0], [146.250702, 45.0], [166.996307, 193.0], [175.024796, 169.0], [187.675507, 53.0], [193.035294, 292.0], [199.072205, 119.0], [200.103897, 45.0], [215.115906, 92.0], [234.088104, 49.0], [289.579102, 53.0], [296.088196, 109.0], [313.065491, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 282.2546 Da; putative annotation: N/A; putative formula: C18H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342559", "EXTRACTSCAN": "21020", "SCANS": "21020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9420200000-e4d1c3ef127394ac0f72"}, "peaks": [[71.012299, 329.0], [73.027702, 980.0], [75.007103, 999.0], [77.851402, 88.0], [77.936302, 86.0], [85.027802, 676.0], [87.007103, 103.0], [89.022903, 79.0], [99.007401, 306.0], [105.600304, 88.0], [113.022598, 407.0], [122.462601, 79.0], [129.0177, 466.0], [177.039398, 608.0], [192.988205, 105.0], [195.049103, 144.0], [256.012299, 85.0], [299.259003, 856.0], [301.238586, 255.0], [346.057007, 96.0], [477.24881, 685.0], [477.313293, 302.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 226.1417 Da; putative annotation: N/A; putative formula: C13H24O-1P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:3771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342560", "EXTRACTSCAN": "21021", "SCANS": "21021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1904000000-17a83252b7ba00eb2e06"}, "peaks": [[71.013, 229.0], [76.316704, 149.0], [82.742203, 146.0], [85.028999, 165.0], [137.023605, 507.0], [148.735107, 215.0], [148.744705, 454.0], [148.755997, 357.0], [151.038895, 645.0], [161.044693, 173.0], [166.7379, 161.0], [173.547394, 728.0], [252.713806, 164.0], [263.013214, 164.0], [315.905701, 141.0], [349.185608, 999.0], [395.190094, 419.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 367.1993 Da; putative annotation: N/A; putative formula: C19H29NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_F1:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342561", "EXTRACTSCAN": "21022", "SCANS": "21022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9421000000-27f0407ca5e1c70b87ee"}, "peaks": [[52.014702, 222.0], [59.013302, 469.0], [61.057899, 284.0], [67.1604, 259.0], [71.013397, 572.0], [85.029099, 391.0], [89.024399, 999.0], [101.024597, 793.0], [102.183197, 282.0], [131.559402, 281.0], [161.045898, 411.0], [236.954803, 300.0], [260.072815, 315.0], [266.102997, 291.0], [371.208893, 509.0], [546.348206, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 952.4655 Da; putative annotation: N/A; putative formula: C45H64N10O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:1247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342562", "EXTRACTSCAN": "21023", "SCANS": "21023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9500000000-64d3993063e12547d3cb"}, "peaks": [[59.012402, 999.0], [63.216099, 200.0], [63.362, 193.0], [66.622498, 210.0], [70.895798, 192.0], [71.012398, 580.0], [72.991699, 277.0], [73.028297, 210.0], [85.028198, 264.0], [89.022903, 301.0], [90.5326, 220.0], [95.012604, 381.0], [101.023102, 600.0], [108.330101, 217.0], [113.023201, 475.0], [124.134598, 204.0], [143.033707, 287.0], [163.060501, 253.0], [172.692001, 212.0], [176.388397, 217.0], [205.070999, 334.0], [622.452209, 267.0], [886.717224, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 80.0626 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342563", "EXTRACTSCAN": "21024", "SCANS": "21024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9430000000-59da11eaf9271828b748"}, "peaks": [[57.033501, 284.0], [59.009701, 56.0], [59.012798, 586.0], [71.012802, 999.0], [72.991798, 92.0], [73.028503, 267.0], [75.007698, 161.0], [78.917801, 93.0], [83.049004, 86.0], [85.028397, 107.0], [87.007599, 608.0], [87.013199, 59.0], [87.0439, 95.0], [89.023201, 68.0], [97.064796, 229.0], [99.044197, 115.0], [101.0233, 64.0], [111.044098, 243.0], [113.059898, 132.0], [115.039299, 62.0], [116.927498, 80.0], [117.018204, 50.0], [123.081001, 68.0], [125.059196, 55.0], [125.095596, 54.0], [127.038696, 142.0], [127.074997, 49.0], [129.054398, 231.0], [139.075302, 54.0], [141.090698, 69.0], [143.070099, 69.0], [145.049393, 56.0], [151.075699, 71.0], [159.065308, 71.0], [169.086395, 76.0], [183.102203, 57.0], [185.081207, 87.0], [199.098099, 71.0], [201.031494, 53.0], [223.539398, 78.0], [227.091705, 87.0], [227.128403, 103.0], [229.071198, 110.0], [229.108002, 86.0], [231.086807, 98.0], [271.118591, 114.0], [289.053986, 60.0], [289.091614, 120.0], [289.128693, 696.0], [289.16449, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 164.0841 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342564", "EXTRACTSCAN": "21025", "SCANS": "21025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-ffcbac6797c03bd6a84a"}, "peaks": [[55.714802, 19.0], [57.9604, 16.0], [59.137001, 15.0], [67.894798, 18.0], [69.890503, 15.0], [82.807999, 17.0], [84.044098, 27.0], [98.205101, 20.0], [103.545303, 21.0], [109.039299, 91.0], [122.828697, 23.0], [125.0345, 41.0], [127.050201, 326.0], [128.034195, 96.0], [130.085907, 27.0], [137.096207, 30.0], [140.996094, 22.0], [145.051193, 23.0], [145.060699, 999.0], [145.072403, 43.0], [191.128403, 20.0], [204.020004, 23.0], [231.010498, 21.0], [309.144806, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 169.1214 Da; putative annotation: N/A; putative formula: C8H15N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_7:scan:5218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342565", "EXTRACTSCAN": "21026", "SCANS": "21026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-7954000000-a5f29b927acc50784733"}, "peaks": [[57.0336, 50.0], [59.012798, 41.0], [71.012802, 94.0], [74.023697, 70.0], [75.007698, 68.0], [85.028397, 999.0], [86.031799, 134.0], [88.0392, 88.0], [89.0233, 53.0], [96.008003, 347.0], [98.023697, 54.0], [110.023598, 43.0], [111.007698, 50.0], [112.039299, 130.0], [113.034599, 85.0], [115.002602, 329.0], [126.054802, 41.0], [129.018204, 109.0], [129.102203, 177.0], [130.086197, 52.0], [131.044998, 43.0], [132.029205, 279.0], [147.0289, 162.0], [165.102402, 76.0], [166.086197, 118.0], [167.032898, 41.0], [168.029007, 228.0], [179.055695, 38.0], [183.112701, 70.0], [191.018799, 212.0], [192.022202, 45.0], [208.108398, 72.0], [209.029602, 148.0], [209.0923, 192.0], [210.076508, 39.0], [211.035202, 84.0], [226.119003, 290.0], [227.1026, 161.0], [244.1297, 114.0], [245.112396, 72.0], [280.049713, 115.0], [281.112091, 59.0], [324.119507, 248.0], [325.110596, 52.0], [325.117798, 54.0], [341.146698, 63.0], [342.129913, 308.0], [359.159302, 58.0], [360.006409, 133.0], [360.141113, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 578.3362 Da; putative annotation: N/A; putative formula: C35H50N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8379:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342566", "EXTRACTSCAN": "21027", "SCANS": "21027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1622000190-56efd6e456eeab6683a1"}, "peaks": [[83.011299, 56.0], [85.030602, 171.0], [89.0243, 60.0], [97.028297, 59.0], [99.009399, 89.0], [101.032799, 108.0], [111.013603, 43.0], [113.023399, 53.0], [119.032501, 147.0], [125.025101, 49.0], [127.042503, 42.0], [143.031906, 130.0], [145.046005, 80.0], [159.033005, 53.0], [161.042892, 338.0], [165.054794, 49.0], [174.9543, 59.0], [177.007599, 49.0], [179.014404, 43.0], [179.053802, 610.0], [180.060806, 64.0], [195.0746, 57.0], [216.990707, 43.0], [221.067398, 164.0], [222.069397, 78.0], [263.080414, 272.0], [264.076294, 53.0], [281.085297, 56.0], [305.092285, 71.0], [323.096313, 431.0], [341.106598, 66.0], [344.958801, 44.0], [369.204895, 45.0], [370.207489, 63.0], [389.240997, 66.0], [398.223785, 68.0], [476.892212, 76.0], [547.294495, 92.0], [548.295776, 115.0], [549.31012, 56.0], [709.335876, 71.0], [709.398926, 73.0], [710.3573, 47.0], [711.358276, 231.0], [871.395996, 817.0], [872.401123, 743.0], [873.414001, 999.0], [874.42218, 318.0], [917.411072, 66.0], [918.277283, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.beta.-Naltrexol (delta mass: 134.0577 Da; putative annotation: N/A; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-4:scan:1740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342567", "EXTRACTSCAN": "21028", "SCANS": "21028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-6149100000-ea264365934f0f10c493"}, "peaks": [[59.013401, 46.0], [59.699402, 65.0], [61.988098, 675.0], [83.050003, 12.0], [87.0448, 92.0], [89.024101, 11.0], [98.024597, 19.0], [100.0037, 37.0], [112.9851, 18.0], [114.019096, 12.0], [144.030106, 20.0], [182.081802, 47.0], [194.081894, 11.0], [196.097397, 51.0], [215.143402, 12.0], [222.113403, 20.0], [254.154404, 16.0], [296.201202, 20.0], [298.144592, 245.0], [298.180786, 249.0], [299.148193, 40.0], [299.184113, 42.0], [313.17749, 11.0], [340.191711, 14.0], [342.17041, 999.0], [343.174103, 186.0], [386.195007, 40.0], [386.236298, 32.0], [387.215607, 50.0], [388.102997, 12.0], [388.218201, 18.0], [430.223511, 153.0], [431.225189, 56.0], [432.237213, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 144.0945 Da; putative annotation: N/A; putative formula: C11H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342568", "EXTRACTSCAN": "21029", "SCANS": "21029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-9800000000-22f9a9392a9ade8cf743"}, "peaks": [[57.033401, 557.0], [59.0126, 999.0], [60.621498, 175.0], [71.012398, 192.0], [72.991997, 355.0], [73.028397, 437.0], [83.049599, 241.0], [85.028099, 256.0], [87.007401, 626.0], [87.044197, 239.0], [95.048798, 195.0], [97.0289, 244.0], [99.044296, 300.0], [109.064796, 229.0], [111.043198, 305.0], [115.036003, 197.0], [121.063103, 237.0], [123.043701, 203.0], [123.078102, 215.0], [125.059097, 372.0], [127.037498, 256.0], [135.079803, 208.0], [137.060593, 236.0], [147.085205, 169.0], [151.077194, 210.0], [161.098801, 237.0], [165.0905, 249.0], [175.073502, 209.0], [177.0923, 173.0], [187.112106, 200.0], [189.089294, 224.0], [189.126099, 216.0], [231.1362, 293.0], [381.140991, 486.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 973.6615 Da; putative annotation: N/A; putative formula: C52H96NO13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1152.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_77_23:scan:7526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342569", "EXTRACTSCAN": "21030", "SCANS": "21030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2c-2922001000-a273e4241f48c25ef320"}, "peaks": [[83.012199, 113.0], [85.027901, 275.0], [85.030296, 11.0], [87.007202, 95.0], [88.038803, 14.0], [89.022903, 554.0], [95.012398, 103.0], [96.927299, 13.0], [97.028, 125.0], [99.007301, 103.0], [101.023003, 999.0], [113.023102, 824.0], [115.038803, 24.0], [119.033699, 306.0], [119.037697, 12.0], [125.023201, 49.0], [131.033798, 426.0], [143.033997, 187.0], [149.038605, 11.0], [149.044601, 319.0], [161.044693, 370.0], [179.055405, 279.0], [191.055496, 600.0], [221.066193, 494.0], [233.066193, 242.0], [263.076691, 25.0], [279.268707, 147.0], [291.269714, 23.0], [293.284698, 75.0], [307.263397, 47.0], [309.279114, 34.0], [323.098389, 13.0], [324.2901, 35.0], [325.273987, 399.0], [332.295685, 32.0], [334.310791, 150.0], [344.295685, 38.0], [350.305695, 363.0], [353.108185, 220.0], [362.306, 41.0], [366.299988, 22.0], [378.30069, 14.0], [624.573486, 13.0], [642.583679, 556.0], [660.593872, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 88.0153 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11RZM_BESC-133-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run558:scan:6039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342570", "EXTRACTSCAN": "21031", "SCANS": "21031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fri-9400007300-7df677fe9879435446d1"}, "peaks": [[52.682301, 10.0], [59.0131, 53.0], [71.013298, 96.0], [79.6661, 11.0], [87.008499, 894.0], [89.024101, 156.0], [98.979599, 11.0], [101.0243, 141.0], [113.024399, 68.0], [119.034698, 96.0], [143.0345, 36.0], [161.045197, 29.0], [174.956696, 25.0], [179.056107, 158.0], [221.066406, 109.0], [232.221207, 11.0], [341.108002, 32.0], [383.119598, 16.0], [383.467987, 15.0], [436.992401, 12.0], [485.154297, 28.0], [501.91629, 15.0], [565.497986, 14.0], [665.214722, 999.0], [753.230713, 476.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 891.7709 Da; putative annotation: N/A; putative formula: C47H101N7O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1060.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_22:scan:23625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342571", "EXTRACTSCAN": "21032", "SCANS": "21032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-9100000000-f7d9642436ff2c10b6ae"}, "peaks": [[151.038193, 922.0], [1014.806396, 503.0], [1014.806396, 558.0], [1014.826599, 426.0], [1014.831726, 999.0], [1014.841797, 751.0], [1015.798584, 472.0], [1015.813782, 325.0], [1015.813782, 821.0], [1016.826782, 434.0], [1016.897705, 542.0], [1022.519104, 480.0], [1060.863281, 674.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 175.0491 Da; putative annotation: N/A; putative formula: C7H13NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:3836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342572", "EXTRACTSCAN": "21033", "SCANS": "21033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9621000000-510de1e48c60dd414769"}, "peaks": [[41.996498, 333.0], [43.0191, 285.0], [44.997299, 285.0], [56.994499, 285.0], [59.012001, 666.0], [61.9851, 666.0], [62.981499, 285.0], [63.5639, 285.0], [71.011703, 666.0], [72.008797, 285.0], [73.028503, 999.0], [76.485298, 285.0], [78.950699, 285.0], [81.028297, 333.0], [83.011299, 333.0], [85.027298, 666.0], [87.0084, 666.0], [89.027, 666.0], [97.0252, 333.0], [99.005096, 666.0], [101.0205, 333.0], [105.025803, 333.0], [106.016098, 285.0], [111.010902, 333.0], [113.021896, 999.0], [119.031197, 333.0], [129.016098, 333.0], [137.023895, 333.0], [141.015594, 333.0], [143.030396, 666.0], [145.010406, 333.0], [146.046295, 285.0], [153.016205, 666.0], [159.031799, 333.0], [176.030594, 333.0], [192.061203, 333.0], [199.009796, 285.0], [211.988495, 333.0], [221.980499, 285.0], [223.974197, 285.0], [239.878204, 285.0], [241.092194, 285.0], [248.969696, 333.0], [255.9319, 285.0], [261.940491, 285.0], [268.0625, 285.0], [297.06781, 285.0], [309.057892, 285.0], [311.064789, 285.0], [353.986206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 116.0113 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342573", "EXTRACTSCAN": "21034", "SCANS": "21034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-046r-2952000000-652beb24e56d87cd29ae"}, "peaks": [[71.012299, 338.0], [74.023201, 103.0], [88.038902, 376.0], [99.443703, 103.0], [110.201797, 82.0], [114.054604, 158.0], [115.002403, 659.0], [123.520203, 96.0], [125.048698, 88.0], [126.042099, 96.0], [128.070496, 92.0], [130.991592, 94.0], [132.029007, 328.0], [141.066193, 225.0], [152.661102, 87.0], [169.133804, 277.0], [170.117493, 399.0], [179.118607, 110.0], [185.128296, 155.0], [195.112793, 250.0], [196.096802, 315.0], [202.635895, 103.0], [213.123703, 999.0], [214.107895, 213.0], [230.614807, 102.0], [242.985794, 384.0], [243.864502, 118.0], [273.421906, 84.0], [285.146912, 248.0], [329.071014, 102.0], [329.135986, 898.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 500.1312 Da; putative annotation: N/A; putative formula: C17H28N2O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:7679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342574", "EXTRACTSCAN": "21035", "SCANS": "21035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-2941000000-2405dda84551dce45453"}, "peaks": [[54.621399, 44.0], [56.315701, 45.0], [59.013, 195.0], [62.205002, 45.0], [65.171402, 45.0], [71.0131, 78.0], [82.652702, 51.0], [83.049599, 54.0], [89.023903, 112.0], [93.033897, 63.0], [95.370903, 45.0], [97.024902, 50.0], [103.815201, 47.0], [109.029099, 73.0], [112.130798, 58.0], [113.325302, 48.0], [121.029297, 148.0], [125.023804, 229.0], [131.479095, 63.0], [139.003403, 77.0], [157.476898, 49.0], [163.039703, 112.0], [169.014008, 483.0], [170.017303, 84.0], [172.097305, 65.0], [173.045197, 87.0], [175.039703, 55.0], [179.034393, 57.0], [179.454102, 50.0], [187.040497, 55.0], [189.019196, 63.0], [190.027603, 52.0], [191.055801, 999.0], [205.086594, 61.0], [213.055405, 62.0], [215.034805, 91.0], [219.029999, 102.0], [220.037598, 107.0], [227.071198, 79.0], [247.024307, 401.0], [248.028198, 60.0], [261.004089, 54.0], [275.019989, 176.0], [278.042999, 183.0], [300.997894, 128.0], [325.109985, 67.0], [337.093201, 134.0], [453.153198, 59.0], [497.142609, 112.0], [525.733704, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 94.0421 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ129_neg_1:scan:636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342575", "EXTRACTSCAN": "21036", "SCANS": "21036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8945000000-621cb34c4b7acffd1c15"}, "peaks": [[57.033699, 195.0], [59.012798, 230.0], [71.012703, 195.0], [72.992104, 427.0], [73.028503, 218.0], [75.007698, 161.0], [80.963799, 156.0], [83.0494, 147.0], [85.028503, 297.0], [87.008003, 424.0], [95.049103, 173.0], [97.028297, 173.0], [97.064796, 114.0], [99.007797, 156.0], [99.044197, 153.0], [109.028503, 170.0], [109.065201, 112.0], [111.044296, 224.0], [113.023003, 172.0], [123.044197, 138.0], [125.059601, 138.0], [127.038803, 157.0], [135.080994, 166.0], [137.059998, 219.0], [137.096603, 189.0], [139.038895, 167.0], [139.075699, 195.0], [141.054901, 212.0], [151.0755, 160.0], [153.053894, 115.0], [153.0914, 122.0], [163.075897, 215.0], [163.111496, 156.0], [181.086502, 250.0], [197.081299, 134.0], [207.102402, 120.0], [222.792099, 172.0], [225.076294, 121.0], [225.113403, 212.0], [241.073502, 121.0], [243.114105, 160.0], [269.069, 133.0], [269.102997, 304.0], [269.13501, 122.0], [287.111115, 196.0], [313.057312, 159.0], [313.093506, 381.0], [331.065186, 150.0], [331.10141, 999.0], [331.140503, 462.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 402.1971 Da; putative annotation: N/A; putative formula: C24H27N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ132_neg_1:scan:4259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342576", "EXTRACTSCAN": "21037", "SCANS": "21037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9310020000-001a98f23abe0ba66bb2"}, "peaks": [[53.472698, 198.0], [59.013, 550.0], [60.172798, 161.0], [65.819, 163.0], [68.994499, 159.0], [71.012802, 999.0], [72.992302, 488.0], [75.008003, 673.0], [82.610901, 198.0], [84.102798, 183.0], [85.028702, 763.0], [87.007797, 456.0], [99.007896, 267.0], [111.371399, 168.0], [113.023598, 876.0], [119.455399, 183.0], [126.904404, 368.0], [128.600601, 157.0], [192.998795, 187.0], [193.035995, 303.0], [220.667007, 852.0], [551.243103, 732.0], [567.424072, 163.0], [595.234802, 712.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 595.6536 Da; putative annotation: N/A; putative formula: C43H81NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.676000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_2_NEG_C18:scan:13103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342577", "EXTRACTSCAN": "21038", "SCANS": "21038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbc-2193000000-f4d97b6fc0d457f0f597"}, "peaks": [[59.013699, 32.0], [68.273697, 25.0], [78.958702, 353.0], [83.680702, 25.0], [96.960503, 33.0], [96.9692, 99.0], [147.787796, 23.0], [152.995697, 249.0], [178.281494, 28.0], [190.938507, 30.0], [222.880997, 23.0], [223.001602, 136.0], [241.012695, 639.0], [255.202606, 38.0], [255.233704, 999.0], [259.023804, 50.0], [259.243805, 48.0], [265.14859, 71.0], [281.250885, 32.0], [297.040009, 86.0], [303.234192, 683.0], [315.048798, 52.0], [391.227386, 158.0], [553.27887, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 597.5894 Da; putative annotation: N/A; putative formula: C35H75N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.612000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:13737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342578", "EXTRACTSCAN": "21039", "SCANS": "21039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdl-1193000000-cf8ea41f22bfa9d567bc"}, "peaks": [[59.013699, 33.0], [78.959, 390.0], [96.969597, 94.0], [98.0438, 18.0], [107.516998, 19.0], [152.995895, 233.0], [168.042999, 17.0], [175.431396, 19.0], [178.277893, 45.0], [178.295502, 29.0], [223.001602, 123.0], [240.991104, 14.0], [241.012604, 661.0], [241.040207, 34.0], [255.202499, 18.0], [255.233795, 999.0], [259.024109, 75.0], [259.244202, 58.0], [279.199402, 25.0], [279.233795, 440.0], [281.249512, 42.0], [297.039307, 59.0], [303.234009, 576.0], [307.264587, 67.0], [309.280914, 191.0], [315.049713, 48.0], [366.178314, 20.0], [374.524292, 19.0], [391.226715, 175.0], [435.212891, 16.0], [553.280273, 96.0], [653.703674, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 365.6205 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.729000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_01:scan:3665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342579", "EXTRACTSCAN": "21040", "SCANS": "21040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0424020900-1aa443b051357595ee37"}, "peaks": [[113.022202, 39.0], [119.034203, 180.0], [161.041702, 81.0], [179.056396, 282.0], [194.950806, 26.0], [221.069, 136.0], [263.076691, 164.0], [312.170593, 194.0], [323.094086, 346.0], [383.114685, 54.0], [515.155518, 83.0], [596.181702, 269.0], [596.198181, 45.0], [706.351501, 244.0], [706.375305, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 589.5431 Da; putative annotation: N/A; putative formula: C38H71NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "768.599000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:3481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342580", "EXTRACTSCAN": "21041", "SCANS": "21041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9500000000-6d690f84c048d8ede2c4"}, "peaks": [[50.256199, 156.0], [50.984699, 172.0], [59.012199, 999.0], [65.1465, 207.0], [71.012398, 395.0], [89.022797, 640.0], [93.453697, 208.0], [101.022903, 693.0], [107.201797, 234.0], [119.033798, 438.0], [179.053604, 235.0], [334.639587, 233.0], [593.130127, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 21.8892 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081289:E_coli_B2_MG1655_6PooledS_fragNEG:scan:3986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342581", "EXTRACTSCAN": "21042", "SCANS": "21042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-09a36911bfac7dfc41c6"}, "peaks": [[56.9944, 94.0], [56.994801, 175.0], [56.995201, 252.0], [56.995602, 225.0], [56.995998, 136.0], [56.996399, 54.0], [59.983501, 39.0], [59.983898, 111.0], [59.984402, 194.0], [59.984798, 260.0], [59.985199, 211.0], [59.985699, 124.0], [59.986099, 42.0], [100.039703, 35.0], [100.040604, 44.0], [127.049698, 39.0], [127.051102, 59.0], [127.052498, 54.0], [127.053802, 34.0], [150.014008, 50.0], [150.015701, 85.0], [150.017395, 108.0], [150.019196, 82.0], [150.020905, 47.0], [162.958694, 49.0], [162.960602, 61.0], [162.962601, 46.0], [167.036301, 62.0], [167.0383, 225.0], [167.040405, 540.0], [167.042404, 882.0], [167.044495, 999.0], [167.046494, 697.0], [167.048599, 373.0], [167.050598, 112.0], [167.052704, 33.0], [188.934097, 94.0], [188.936493, 177.0], [188.938995, 254.0], [188.941406, 224.0], [188.943893, 137.0], [188.946396, 57.0], [206.944, 47.0], [206.946793, 88.0], [206.949707, 125.0], [206.952499, 110.0], [206.955307, 67.0], [207.034393, 41.0], [207.037201, 49.0], [207.039993, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 548.5349 Da; putative annotation: N/A; putative formula: C37H72S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.644000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-WM_n:scan:5171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342582", "EXTRACTSCAN": "21043", "SCANS": "21043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-2923000000-ddd8061f78b648bc84ff"}, "peaks": [[89.023598, 999.0], [95.012901, 144.0], [100.932701, 349.0], [101.023399, 921.0], [113.023201, 632.0], [115.919601, 320.0], [119.033897, 236.0], [139.119995, 131.0], [143.034607, 168.0], [152.383896, 111.0], [152.995407, 178.0], [154.293793, 123.0], [158.975204, 240.0], [161.044998, 148.0], [179.055893, 209.0], [196.894196, 144.0], [241.011703, 455.0], [283.264191, 646.0], [305.019989, 337.0], [305.062714, 444.0], [307.263306, 641.0], [419.257385, 218.0], [439.170013, 144.0], [546.873718, 167.0], [565.528687, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 644.6277 Da; putative annotation: N/A; putative formula: C47H80)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.737000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SFG-WM_n:scan:6498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342583", "EXTRACTSCAN": "21044", "SCANS": "21044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4r-3920000000-c79c778cad0df91382db"}, "peaks": [[89.023499, 999.0], [101.023598, 936.0], [113.0233, 640.0], [113.0308, 120.0], [115.780098, 117.0], [119.0336, 332.0], [143.0336, 128.0], [161.043793, 145.0], [215.713303, 116.0], [215.809204, 205.0], [215.830399, 168.0], [237.670898, 140.0], [270.247589, 132.0], [305.033905, 207.0], [422.651001, 141.0], [661.630981, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinaldic acid (delta mass: 47.811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.851000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ63:scan:24762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342584", "EXTRACTSCAN": "21045", "SCANS": "21045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-57bec62db5de785082ea"}, "peaks": [[75.034302, 249.0], [75.035103, 517.0], [75.035896, 692.0], [75.036697, 649.0], [75.037399, 426.0], [75.0382, 174.0], [172.035706, 331.0], [172.038406, 546.0], [172.041107, 611.0], [172.043793, 488.0], [172.046494, 266.0], [175.855698, 374.0], [175.858505, 752.0], [175.861298, 999.0], [175.864105, 941.0], [175.866898, 631.0], [175.869705, 285.0], [179.827698, 301.0], [179.830597, 494.0], [179.833496, 552.0], [179.836395, 438.0], [179.839294, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 203.0826 Da; putative annotation: N/A; putative formula: C7H14N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:6122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342585", "EXTRACTSCAN": "21046", "SCANS": "21046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2941200000-2d7772c9ac1f9b6a0a09"}, "peaks": [[59.013199, 142.0], [61.9884, 61.0], [71.014198, 71.0], [78.957001, 61.0], [89.024399, 284.0], [95.013397, 61.0], [100.035599, 71.0], [101.022003, 71.0], [111.018402, 61.0], [112.039497, 61.0], [113.023499, 284.0], [115.038902, 61.0], [119.035896, 213.0], [125.021698, 61.0], [131.033798, 61.0], [143.025497, 142.0], [149.0457, 142.0], [150.057999, 61.0], [154.050705, 61.0], [155.032593, 61.0], [157.040894, 61.0], [161.044495, 213.0], [162.1772, 61.0], [179.053101, 999.0], [180.324707, 61.0], [184.063599, 61.0], [195.048904, 71.0], [202.068802, 356.0], [220.077301, 284.0], [262.086304, 760.0], [263.074707, 61.0], [300.054901, 142.0], [302.699585, 61.0], [303.098297, 61.0], [303.952789, 61.0], [305.093201, 142.0], [305.289612, 61.0], [312.032501, 61.0], [424.156799, 61.0], [447.9758, 61.0], [455.235992, 61.0], [456.154114, 61.0], [464.727386, 61.0], [466.164612, 284.0], [469.148987, 61.0], [472.069702, 61.0], [480.947906, 61.0], [483.966797, 61.0], [501.910614, 61.0], [544.180481, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Ethoxy-4-oxobut-2-enoic acid (delta mass: 41.0259 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:4622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342586", "EXTRACTSCAN": "21047", "SCANS": "21047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ec-9600000000-9166dda1585365d906c1"}, "peaks": [[41.9981, 250.0], [44.005199, 214.0], [44.994301, 214.0], [61.981899, 214.0], [68.995499, 214.0], [71.008499, 214.0], [82.0327, 250.0], [84.0047, 749.0], [85.027901, 214.0], [86.0196, 214.0], [112.037804, 999.0], [120.037598, 214.0], [125.015503, 214.0], [137.899307, 214.0], [140.071396, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 90.0475 Da; putative annotation: N/A; putative formula: C7H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ68_neg_1:scan:651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342587", "EXTRACTSCAN": "21048", "SCANS": "21048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9720200000-d749cf70dec1efb82891"}, "peaks": [[57.033501, 436.0], [59.012901, 705.0], [62.541599, 219.0], [65.462997, 308.0], [65.572098, 215.0], [71.012802, 519.0], [72.992104, 999.0], [73.028503, 482.0], [75.0075, 353.0], [76.317001, 227.0], [80.964104, 300.0], [85.028397, 641.0], [87.007797, 710.0], [87.043999, 306.0], [95.049599, 350.0], [96.959099, 667.0], [97.028702, 246.0], [97.064903, 279.0], [99.008102, 269.0], [101.023003, 427.0], [107.049202, 283.0], [109.0289, 246.0], [109.065002, 312.0], [111.044601, 359.0], [113.023804, 349.0], [115.039299, 307.0], [116.927299, 338.0], [117.017799, 255.0], [121.064903, 306.0], [123.080399, 290.0], [125.024002, 290.0], [127.039101, 305.0], [135.080399, 311.0], [137.059799, 587.0], [139.075302, 290.0], [145.048996, 235.0], [163.076294, 328.0], [174.092102, 289.0], [193.086197, 308.0], [203.142899, 353.0], [219.673294, 839.0], [219.699097, 430.0], [247.132004, 312.0], [291.914612, 241.0], [303.149689, 327.0], [397.108795, 468.0], [415.122589, 509.0], [441.145996, 311.0], [459.105011, 844.0], [459.151001, 978.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 34:0 (delta mass: 136.0003 Da; putative annotation: N/A; putative formula: C3H4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.489000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2GC03crt-10292018-2:scan:2501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342588", "EXTRACTSCAN": "21049", "SCANS": "21049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0por-1290203000-bc205d8afff93df29f75"}, "peaks": [[78.965302, 244.0], [96.971001, 244.0], [104.220497, 244.0], [153.002701, 487.0], [171.093597, 244.0], [214.054001, 244.0], [255.236694, 999.0], [256.731903, 244.0], [257.200409, 244.0], [257.766693, 244.0], [260.650787, 244.0], [280.257996, 244.0], [281.258606, 487.0], [283.248413, 244.0], [296.002289, 244.0], [391.247498, 244.0], [409.219513, 244.0], [417.243011, 244.0], [438.481812, 244.0], [474.751801, 244.0], [628.213379, 244.0], [673.31897, 244.0], [673.45459, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 497.3706 Da; putative annotation: N/A; putative formula: C28H51NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "676.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096928_n:scan:2306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342589", "EXTRACTSCAN": "21050", "SCANS": "21050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-8913010000-690ff98671188d7dcac1"}, "peaks": [[50.274502, 161.0], [51.1628, 179.0], [52.069901, 162.0], [56.902, 171.0], [59.012402, 928.0], [71.012199, 612.0], [77.9981, 266.0], [89.022903, 914.0], [98.023399, 246.0], [101.023102, 492.0], [112.984299, 461.0], [113.023003, 367.0], [119.033798, 662.0], [125.095596, 414.0], [128.445602, 278.0], [152.995697, 257.0], [161.6008, 227.0], [179.055695, 251.0], [187.097, 593.0], [281.2854, 531.0], [369.190704, 267.0], [380.506287, 239.0], [382.334412, 999.0], [517.007324, 240.0], [530.838928, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 206.0947 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F10:scan:378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342590", "EXTRACTSCAN": "21051", "SCANS": "21051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9710000000-96e0120d18397f85abcf"}, "peaks": [[50.943901, 201.0], [53.792301, 216.0], [59.013199, 999.0], [61.750999, 239.0], [64.420799, 247.0], [71.013298, 239.0], [71.308197, 230.0], [73.028999, 318.0], [89.024101, 338.0], [101.0242, 717.0], [103.039803, 369.0], [149.404205, 246.0], [157.598999, 259.0], [179.108307, 335.0], [183.418396, 272.0], [186.187195, 279.0], [223.099304, 525.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 146.0942 Da; putative annotation: N/A; putative formula: C7H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:17_EPA_ester_V70_F2_phosphite:scan:1097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342591", "EXTRACTSCAN": "21052", "SCANS": "21052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5i-1950000000-e19371054ed2e9f6821f"}, "peaks": [[48.657799, 41.0], [49.912701, 51.0], [50.2953, 42.0], [60.076302, 44.0], [68.462997, 44.0], [75.112503, 51.0], [78.9589, 64.0], [85.511398, 44.0], [93.034203, 58.0], [97.055702, 46.0], [106.356903, 45.0], [123.0214, 70.0], [131.050003, 592.0], [132.0578, 87.0], [133.065704, 152.0], [145.029495, 172.0], [159.038193, 72.0], [159.045105, 920.0], [160.052902, 284.0], [161.060593, 85.0], [169.304001, 56.0], [192.024597, 47.0], [219.1026, 187.0], [225.128601, 122.0], [242.873993, 49.0], [243.139404, 117.0], [259.133911, 96.0], [269.118805, 68.0], [287.129211, 999.0], [292.095795, 47.0], [305.138092, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of pyridoxamine CollisionEnergy:102040 (delta mass: 134.0372 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:21:scan:3034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342592", "EXTRACTSCAN": "21053", "SCANS": "21053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-4d60838e46dcac0dafeb"}, "peaks": [[107.051498, 93.0], [121.054298, 12.0], [122.061996, 43.0], [133.029999, 118.0], [137.072098, 35.0], [138.056, 59.0], [147.055496, 16.0], [150.055496, 567.0], [167.081299, 999.0], [301.119598, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 842.4228 Da; putative annotation: N/A; putative formula: C46H54N10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "991.468000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:3072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342593", "EXTRACTSCAN": "21054", "SCANS": "21054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9400000001-178f257624032fe4342c"}, "peaks": [[71.012299, 999.0], [73.027901, 287.0], [75.007202, 510.0], [83.012299, 155.0], [85.027901, 974.0], [87.007004, 383.0], [87.043701, 169.0], [89.022797, 432.0], [95.012299, 311.0], [96.392403, 85.0], [99.007301, 616.0], [101.022797, 581.0], [103.038597, 89.0], [113.022903, 627.0], [115.038597, 383.0], [131.033707, 356.0], [139.002197, 102.0], [143.033203, 187.0], [163.059692, 114.0], [163.157394, 84.0], [189.895294, 80.0], [205.070404, 255.0], [395.399902, 84.0], [457.003693, 88.0], [493.045685, 89.0], [554.150818, 91.0], [559.147278, 89.0], [698.580811, 90.0], [735.207214, 85.0], [955.490112, 566.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinol (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D7:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342594", "EXTRACTSCAN": "21055", "SCANS": "21055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-1900000000-efe2db76c16848944c46"}, "peaks": [[58.004799, 97.0], [67.142799, 133.0], [82.005997, 145.0], [85.007797, 173.0], [87.003502, 213.0], [101.287903, 148.0], [109.030098, 664.0], [109.066498, 194.0], [110.000999, 761.0], [124.9841, 223.0], [125.024696, 236.0], [133.814102, 139.0], [137.995605, 290.0], [138.069107, 198.0], [153.019501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONATE (delta mass: 210.0687 Da; putative annotation: 2-Hydroxy-4-methoxybenzophenone; putative formula: C14H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342595", "EXTRACTSCAN": "21056", "SCANS": "21056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4190000000-00eac755e2b0438dc4c1"}, "peaks": [[55.017899, 17.0], [57.0336, 23.0], [59.013, 160.0], [61.987598, 30.0], [71.0131, 137.0], [72.992401, 38.0], [75.008102, 71.0], [79.956703, 21.0], [85.029099, 128.0], [87.0084, 53.0], [95.013496, 32.0], [96.959602, 31.0], [99.0084, 54.0], [103.003304, 20.0], [113.024498, 157.0], [121.029198, 15.0], [129.019104, 15.0], [167.050598, 26.0], [175.024796, 34.0], [183.045898, 27.0], [184.052597, 25.0], [211.0401, 999.0], [212.044296, 154.0], [227.071396, 368.0], [228.074799, 60.0], [403.19751, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 206.0936 Da; putative annotation: Olivetolcarboxylic acid; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:9897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342596", "EXTRACTSCAN": "21057", "SCANS": "21057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-3921000000-c7cee54e31758c2f38ad"}, "peaks": [[56.828201, 57.0], [58.082802, 56.0], [59.0131, 406.0], [59.135899, 68.0], [61.908501, 66.0], [71.013298, 178.0], [89.023903, 259.0], [91.912498, 200.0], [101.024101, 225.0], [109.029198, 69.0], [112.9851, 82.0], [113.0243, 152.0], [119.035004, 123.0], [126.391502, 72.0], [133.776306, 75.0], [135.117798, 288.0], [153.019394, 169.0], [158.193298, 69.0], [161.097, 370.0], [179.107498, 999.0], [180.111099, 219.0], [193.454407, 78.0], [194.842194, 88.0], [199.3479, 85.0], [203.107803, 202.0], [221.118103, 91.0], [223.097794, 398.0], [245.783798, 83.0], [248.410202, 68.0], [317.116791, 91.0], [340.095886, 102.0], [355.117889, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 294.0895 Da; putative annotation: 2-(4-Benzoyl-3-hydroxyphenoxy)ethyl acrylate; putative formula: C18H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C9:scan:981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342597", "EXTRACTSCAN": "21058", "SCANS": "21058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2309000000-5a8bd4bfb71ccb6604f2"}, "peaks": [[53.357899, 18.0], [59.013199, 122.0], [64.975304, 17.0], [71.013496, 84.0], [74.755997, 17.0], [78.760696, 18.0], [78.7883, 18.0], [83.541496, 17.0], [85.029503, 35.0], [89.024101, 93.0], [98.0588, 18.0], [99.009102, 24.0], [101.0243, 133.0], [101.7826, 19.0], [103.003998, 50.0], [103.015099, 33.0], [113.024696, 39.0], [115.039902, 19.0], [116.928802, 29.0], [118.924797, 26.0], [119.035599, 51.0], [139.077698, 21.0], [161.045807, 26.0], [171.103607, 75.0], [187.098495, 24.0], [194.526001, 21.0], [311.094086, 999.0], [311.130402, 479.0], [321.195709, 51.0], [337.073792, 21.0], [473.147003, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:205060 (delta mass: 176.0418 Da; putative annotation: Methyl 5-fluoro-1H-indazole-3-carboxylate; putative formula: C9H5FN2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342598", "EXTRACTSCAN": "21059", "SCANS": "21059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-63ce9ef28c28471b5c05"}, "peaks": [[57.034801, 18.0], [59.014, 17.0], [71.014297, 18.0], [72.993401, 13.0], [85.0298, 82.0], [86.033203, 27.0], [87.009102, 16.0], [99.009102, 22.0], [117.0354, 37.0], [118.038696, 37.0], [129.019806, 53.0], [130.023102, 21.0], [134.037994, 494.0], [135.041397, 409.0], [141.019699, 11.0], [149.061493, 86.0], [150.064804, 93.0], [159.030594, 20.0], [191.0569, 71.0], [192.060394, 51.0], [193.051498, 725.0], [194.054901, 999.0], [209.067703, 211.0], [210.071304, 143.0], [386.117401, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 116.0488 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:3756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342599", "EXTRACTSCAN": "21060", "SCANS": "21060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-8911000000-d5855a33b30a24ab6a9e"}, "peaks": [[44.995399, 285.0], [57.029499, 333.0], [59.014198, 666.0], [69.031403, 285.0], [70.798698, 285.0], [71.019997, 333.0], [85.027199, 999.0], [89.025703, 333.0], [100.927299, 285.0], [101.028999, 285.0], [113.0233, 999.0], [113.750603, 285.0], [115.038803, 285.0], [119.031097, 285.0], [131.001495, 285.0], [149.002701, 285.0], [153.0979, 285.0], [188.9711, 285.0], [200.048004, 285.0], [293.209595, 285.0], [311.16391, 666.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 284.1107 Da; putative annotation: N/A; putative formula: C8H8N14O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolLyoph:scan:1333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342600", "EXTRACTSCAN": "21061", "SCANS": "21061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-2910000000-19843b475d34edb77347"}, "peaks": [[51.476299, 19.0], [55.0186, 25.0], [59.0135, 101.0], [68.153702, 20.0], [71.013802, 166.0], [73.029404, 251.0], [83.013802, 231.0], [89.0242, 46.0], [92.063904, 22.0], [97.029404, 152.0], [97.730301, 28.0], [101.0243, 999.0], [107.955498, 24.0], [113.0243, 31.0], [115.039803, 102.0], [119.035004, 194.0], [122.735703, 23.0], [123.683601, 27.0], [129.430099, 27.0], [143.035202, 97.0], [145.050293, 45.0], [157.050598, 165.0], [159.066101, 807.0], [161.045395, 945.0], [161.968903, 22.0], [219.087494, 192.0], [234.821594, 26.0], [237.098404, 42.0], [242.406906, 25.0], [279.10849, 360.0], [321.119812, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 606.3785 Da; putative annotation: N/A; putative formula: C35H50N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:1085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342601", "EXTRACTSCAN": "21062", "SCANS": "21062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mif-8910000400-f05e5bf504a7c76eae98"}, "peaks": [[59.012501, 480.0], [69.394699, 260.0], [71.012604, 454.0], [89.023102, 587.0], [101.023102, 540.0], [104.881897, 152.0], [113.023399, 285.0], [119.033897, 396.0], [163.060806, 398.0], [170.203903, 185.0], [205.072205, 249.0], [249.761002, 161.0], [492.110199, 181.0], [615.43103, 180.0], [741.445007, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 312.1718 Da; putative annotation: N/A; putative formula: C14H25N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:11052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342602", "EXTRACTSCAN": "21063", "SCANS": "21063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9304400000-1e51d85365ab1deecb29"}, "peaks": [[53.459202, 53.0], [54.882999, 48.0], [59.013, 408.0], [61.367699, 48.0], [64.3153, 48.0], [65.861298, 49.0], [71.0131, 293.0], [72.992599, 88.0], [73.028801, 132.0], [73.963203, 53.0], [75.008102, 717.0], [78.363098, 42.0], [80.894402, 49.0], [83.013298, 125.0], [85.0289, 283.0], [89.024002, 153.0], [91.480202, 44.0], [99.008499, 70.0], [101.024101, 436.0], [108.743896, 52.0], [113.024399, 226.0], [128.007507, 54.0], [169.014206, 127.0], [196.225098, 51.0], [219.348297, 58.0], [289.904999, 55.0], [300.999603, 77.0], [311.346191, 53.0], [329.175598, 999.0], [330.179413, 194.0], [442.561707, 67.0], [444.740814, 61.0], [454.950989, 60.0], [464.121185, 63.0], [491.227814, 793.0], [492.232086, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 302.1524 Da; putative annotation: N/A; putative formula: C11H22N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_083:scan:3597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342603", "EXTRACTSCAN": "21064", "SCANS": "21064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9300000000-d0476c201f25edbf8678"}, "peaks": [[55.017799, 194.0], [55.910702, 147.0], [57.033501, 537.0], [59.012798, 992.0], [61.696098, 148.0], [69.033897, 160.0], [71.013298, 226.0], [72.991997, 345.0], [73.028397, 831.0], [79.137001, 152.0], [80.963997, 186.0], [83.049599, 249.0], [85.028397, 183.0], [87.007401, 487.0], [87.0448, 229.0], [96.9589, 283.0], [97.028, 271.0], [97.0644, 282.0], [99.044197, 324.0], [111.043297, 301.0], [113.0224, 285.0], [115.040497, 204.0], [116.928101, 321.0], [121.064301, 176.0], [125.060097, 343.0], [126.903702, 999.0], [303.229095, 198.0], [306.177795, 175.0], [435.194885, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 132.058 Da; putative annotation: N/A; putative formula: C2H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_5:scan:1632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342604", "EXTRACTSCAN": "21065", "SCANS": "21065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9810100000-ca39e8751ede66a46135"}, "peaks": [[59.012798, 273.0], [71.012802, 261.0], [72.992104, 232.0], [73.028397, 448.0], [75.007698, 189.0], [78.957901, 138.0], [79.956299, 535.0], [80.964203, 999.0], [83.012703, 129.0], [85.028297, 269.0], [87.0075, 403.0], [87.044197, 115.0], [94.9795, 117.0], [95.049202, 189.0], [97.028503, 277.0], [99.007797, 255.0], [99.043999, 212.0], [101.023102, 198.0], [107.049301, 172.0], [109.028503, 194.0], [111.007896, 135.0], [111.044197, 237.0], [113.023399, 257.0], [113.059601, 189.0], [121.064796, 134.0], [123.043999, 233.0], [125.023399, 212.0], [125.059601, 209.0], [127.039101, 156.0], [137.060104, 176.0], [139.039307, 211.0], [143.033493, 133.0], [149.060196, 200.0], [151.039597, 118.0], [151.0755, 158.0], [153.054901, 213.0], [155.069794, 124.0], [161.059799, 137.0], [161.0979, 117.0], [163.039902, 116.0], [163.075897, 132.0], [165.055099, 207.0], [175.075302, 134.0], [179.070801, 174.0], [193.050293, 174.0], [225.654007, 142.0], [231.101303, 140.0], [247.096207, 145.0], [259.098206, 147.0], [473.113312, 953.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 318.2562 Da; putative annotation: N/A; putative formula: C21H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_W:scan:1788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342605", "EXTRACTSCAN": "21066", "SCANS": "21066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6739000000-ed086d84df50830947b4"}, "peaks": [[57.033699, 14.0], [59.0131, 383.0], [64.588898, 14.0], [65.453598, 15.0], [71.013298, 350.0], [72.992302, 14.0], [73.028999, 80.0], [75.008301, 75.0], [79.7658, 12.0], [83.013199, 28.0], [85.029198, 96.0], [89.024002, 139.0], [95.013603, 64.0], [97.065498, 16.0], [101.0242, 219.0], [102.956596, 322.0], [111.857803, 16.0], [112.985397, 133.0], [113.024399, 512.0], [113.061096, 33.0], [119.035103, 85.0], [125.024902, 17.0], [125.060204, 18.0], [127.076698, 90.0], [135.082306, 22.0], [143.0354, 18.0], [152.995804, 26.0], [161.046295, 27.0], [170.944901, 20.0], [177.165802, 24.0], [238.9319, 37.0], [255.234894, 19.0], [259.241608, 27.0], [281.227814, 126.0], [285.192993, 24.0], [285.221588, 166.0], [292.985504, 20.0], [299.238098, 312.0], [300.241913, 24.0], [303.233093, 999.0], [304.236786, 106.0], [311.674805, 17.0], [317.248688, 252.0], [318.252197, 26.0], [327.232697, 64.0], [345.2435, 264.0], [346.248413, 69.0], [357.243805, 59.0], [386.839691, 17.0], [402.867615, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 313.0465 Da; putative annotation: N/A; putative formula: C11H12N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:3280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342606", "EXTRACTSCAN": "21067", "SCANS": "21067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-f5244496d34eeb8cd4a0"}, "peaks": [[53.448101, 33.0], [57.034401, 34.0], [59.014, 168.0], [69.796501, 35.0], [71.014, 427.0], [72.009003, 114.0], [78.559799, 35.0], [85.029602, 399.0], [89.024696, 256.0], [93.034698, 80.0], [95.014, 150.0], [97.386299, 36.0], [101.024399, 76.0], [113.024498, 999.0], [114.756203, 38.0], [119.0354, 45.0], [119.0504, 235.0], [126.420898, 44.0], [131.035294, 132.0], [143.035095, 79.0], [149.045502, 96.0], [150.424805, 39.0], [161.045395, 233.0], [163.039902, 192.0], [179.050507, 72.0], [180.061203, 639.0], [217.601303, 54.0], [304.826385, 58.0], [365.760986, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 90.0299 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:5959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342607", "EXTRACTSCAN": "21068", "SCANS": "21068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kbr-7920000000-ad682663c6e8bb3e9097"}, "peaks": [[59.0107, 999.0], [61.798, 428.0], [71.0093, 500.0], [75.009003, 428.0], [77.035698, 428.0], [78.918297, 428.0], [83.045998, 428.0], [85.022301, 500.0], [89.017998, 999.0], [89.768799, 428.0], [94.975403, 428.0], [98.061203, 428.0], [101.015404, 999.0], [109.033401, 428.0], [110.017403, 428.0], [111.001297, 428.0], [117.688202, 428.0], [118.045197, 428.0], [118.984596, 428.0], [124.036301, 428.0], [125.038498, 428.0], [128.027893, 428.0], [132.039093, 428.0], [138.007599, 428.0], [138.438797, 428.0], [163.880295, 428.0], [165.062607, 428.0], [197.015396, 428.0], [197.185104, 428.0], [212.081894, 428.0], [225.108704, 428.0], [250.945007, 428.0], [269.03241, 500.0], [269.149994, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Sialylgalactose (delta mass: 203.084 Da; putative annotation: N/A; putative formula: C6H13N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C5_Hilic_neg:scan:3661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342608", "EXTRACTSCAN": "21069", "SCANS": "21069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rf-2930110000-595ec9ca9b8fc74a09f2"}, "peaks": [[61.989498, 20.0], [83.013397, 140.0], [85.033096, 12.0], [87.0075, 472.0], [95.014603, 25.0], [97.030899, 13.0], [98.060799, 114.0], [100.037598, 58.0], [109.028603, 40.0], [109.040298, 40.0], [113.024498, 307.0], [119.0354, 56.0], [120.999199, 71.0], [123.046501, 28.0], [126.0597, 86.0], [140.071594, 46.0], [141.037506, 15.0], [142.048492, 229.0], [144.077606, 62.0], [150.059006, 79.0], [154.055801, 207.0], [156.069901, 80.0], [166.056396, 669.0], [168.054306, 50.0], [168.0634, 66.0], [170.044006, 226.0], [182.043304, 17.0], [215.112, 19.0], [290.092194, 999.0], [301.124512, 67.0], [311.182007, 68.0], [324.189606, 69.0], [470.15921, 403.0], [498.292297, 29.0], [501.109192, 57.0], [505.247711, 115.0], [533.047119, 30.0], [539.246887, 149.0], [554.750977, 121.0], [673.449097, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 215.0819 Da; putative annotation: N/A; putative formula: C8H14N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342609", "EXTRACTSCAN": "21070", "SCANS": "21070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9520400000-232a77b63802f124cb6a"}, "peaks": [[58.028702, 40.0], [59.012798, 144.0], [71.012901, 218.0], [72.992302, 84.0], [73.028503, 44.0], [75.007698, 32.0], [78.958099, 102.0], [79.956398, 35.0], [80.964104, 77.0], [83.012901, 178.0], [85.028503, 64.0], [86.023697, 31.0], [87.007797, 148.0], [89.023399, 535.0], [96.044296, 34.0], [96.959198, 405.0], [96.968597, 79.0], [97.028503, 39.0], [98.023697, 28.0], [99.007698, 36.0], [99.044098, 28.0], [99.924698, 47.0], [100.039398, 337.0], [101.023399, 119.0], [103.919403, 76.0], [111.007698, 37.0], [111.044403, 44.0], [112.039497, 89.0], [112.984703, 27.0], [113.023399, 56.0], [115.919701, 43.0], [116.927597, 77.0], [117.018402, 35.0], [119.033997, 59.0], [124.039597, 57.0], [126.055, 47.0], [127.039001, 29.0], [128.034393, 37.0], [129.018494, 57.0], [142.050293, 110.0], [154.050507, 32.0], [174.955307, 28.0], [202.071701, 47.0], [214.072006, 166.0], [232.082794, 574.0], [303.508789, 42.0], [434.119598, 44.0], [435.107697, 28.0], [435.134888, 28.0], [435.162903, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 80.0624 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_E5:scan:110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342610", "EXTRACTSCAN": "21071", "SCANS": "21071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9620000000-1f9203209d7a773a5eaa"}, "peaks": [[59.010899, 112.0], [59.0131, 999.0], [71.013199, 242.0], [73.028702, 140.0], [78.958397, 219.0], [83.0494, 182.0], [85.029099, 359.0], [87.044998, 193.0], [97.065598, 209.0], [101.023598, 189.0], [113.025299, 190.0], [122.960297, 187.0], [125.0606, 199.0], [153.092606, 300.0], [173.717102, 160.0], [175.097702, 184.0], [181.847, 163.0], [189.113495, 281.0], [190.582199, 154.0], [208.169006, 186.0], [217.812698, 164.0], [259.119293, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 539.1859 Da; putative annotation: N/A; putative formula: C22H37NO10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "720.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:1177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342611", "EXTRACTSCAN": "21072", "SCANS": "21072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1492000000-d9ae3ae7e272960b9dea"}, "peaks": [[59.013401, 85.0], [71.013702, 24.0], [89.024399, 111.0], [101.024399, 210.0], [103.039597, 23.0], [119.034798, 134.0], [145.050293, 19.0], [154.050797, 14.0], [163.061096, 227.0], [184.061905, 13.0], [205.055603, 15.0], [205.071701, 999.0], [247.082199, 249.0], [247.106293, 16.0], [307.106415, 17.0], [325.114288, 306.0], [585.500488, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 218.0431 Da; putative annotation: N/A; putative formula: C11H11N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342612", "EXTRACTSCAN": "21073", "SCANS": "21073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9760000000-dc13df2c6204a0ab48a4"}, "peaks": [[55.747501, 178.0], [57.776699, 163.0], [59.012501, 289.0], [60.391998, 182.0], [71.012703, 568.0], [71.3685, 177.0], [73.028099, 193.0], [75.0075, 352.0], [83.012497, 214.0], [85.028297, 280.0], [89.023201, 388.0], [99.007599, 672.0], [100.039299, 196.0], [101.0233, 305.0], [101.0625, 191.0], [108.011597, 180.0], [113.0233, 648.0], [119.034302, 179.0], [120.617203, 173.0], [124.368401, 232.0], [129.018097, 304.0], [140.348999, 175.0], [171.029007, 272.0], [193.071198, 239.0], [202.6492, 199.0], [213.659607, 174.0], [220.245804, 665.0], [220.259598, 999.0], [227.887207, 183.0], [261.596497, 196.0], [277.861511, 175.0], [342.844604, 179.0], [346.19809, 188.0], [422.193115, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 519.5004 Da; putative annotation: N/A; putative formula: C34H65NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.609000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:384_SPC-WM_n:scan:4247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342613", "EXTRACTSCAN": "21074", "SCANS": "21074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-4938011000-a7dc1e7a13e2aa023913"}, "peaks": [[78.958397, 400.0], [85.0289, 156.0], [89.023598, 971.0], [101.023399, 460.0], [105.292, 175.0], [113.023697, 492.0], [119.0345, 186.0], [143.034805, 209.0], [152.995407, 869.0], [161.044998, 166.0], [179.054199, 224.0], [241.011002, 425.0], [255.233398, 186.0], [281.248505, 305.0], [283.264313, 209.0], [305.021912, 499.0], [305.06601, 470.0], [309.280792, 999.0], [341.95639, 192.0], [362.126892, 173.0], [382.223206, 204.0], [536.50708, 390.0], [606.879211, 201.0], [623.468079, 205.0], [714.312927, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 165.0245 Da; putative annotation: N/A; putative formula: C8H7NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:3946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342614", "EXTRACTSCAN": "21075", "SCANS": "21075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-2901000000-526eeb37bfed91720ae9"}, "peaks": [[52.872101, 17.0], [59.0135, 85.0], [67.746696, 16.0], [71.013603, 89.0], [72.992996, 100.0], [73.7631, 17.0], [75.008598, 65.0], [76.011497, 18.0], [78.425102, 19.0], [85.029297, 152.0], [86.0326, 33.0], [87.0084, 64.0], [92.063797, 40.0], [95.013496, 36.0], [99.008698, 65.0], [101.794197, 19.0], [103.003601, 28.0], [113.0243, 437.0], [114.027802, 97.0], [115.003304, 21.0], [117.019402, 38.0], [129.019806, 30.0], [130.022507, 21.0], [131.034103, 20.0], [137.060394, 32.0], [138.055801, 186.0], [138.064804, 53.0], [150.056107, 25.0], [153.647903, 21.0], [169.207108, 22.0], [175.025299, 83.0], [181.050903, 49.0], [182.011505, 36.0], [182.014297, 20.0], [182.027893, 999.0], [182.054199, 51.0], [193.035706, 70.0], [194.045593, 51.0], [195.050095, 20.0], [196.0504, 28.0], [262.085785, 22.0], [272.474792, 19.0], [313.091888, 25.0], [314.0961, 241.0], [320.202698, 24.0], [358.059601, 70.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 356.1469 Da; putative annotation: N/A; putative formula: C17H24O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_E6:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342615", "EXTRACTSCAN": "21076", "SCANS": "21076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3921010000-46d6bdd5431b998595eb"}, "peaks": [[52.234299, 116.0], [52.533199, 135.0], [59.013401, 217.0], [62.530899, 144.0], [62.8573, 133.0], [71.013397, 228.0], [74.353302, 135.0], [113.024597, 178.0], [137.025299, 224.0], [149.039795, 175.0], [153.057007, 373.0], [181.015793, 183.0], [182.022202, 364.0], [196.074799, 590.0], [197.045898, 999.0], [211.098999, 615.0], [232.777405, 193.0], [282.228912, 165.0], [316.872101, 185.0], [341.090302, 369.0], [413.580994, 192.0], [529.643494, 174.0], [553.194275, 284.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 972.4922 Da; putative annotation: N/A; putative formula: C53H72N4O11S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_19:scan:1251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342616", "EXTRACTSCAN": "21077", "SCANS": "21077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9510000000-fba8a94c230a6a5e3d02"}, "peaks": [[58.591702, 153.0], [59.012299, 999.0], [67.833199, 145.0], [71.012398, 579.0], [72.1567, 181.0], [73.028, 217.0], [74.189102, 149.0], [80.324898, 149.0], [83.012299, 156.0], [85.028198, 200.0], [85.801498, 144.0], [89.022598, 370.0], [92.864998, 174.0], [95.012199, 283.0], [101.023003, 550.0], [113.023201, 545.0], [115.038696, 282.0], [119.033798, 177.0], [121.4263, 146.0], [143.033401, 372.0], [179.968002, 178.0], [198.925995, 167.0], [205.070999, 452.0], [216.279907, 171.0], [451.078888, 212.0], [670.821228, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 486.949 Da; putative annotation: N/A; putative formula: C12H12NO14P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:8775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342617", "EXTRACTSCAN": "21078", "SCANS": "21078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7690110000-8707e7ac293a4cf237ef"}, "peaks": [[51.791698, 31.0], [59.012501, 155.0], [59.936001, 30.0], [61.9869, 688.0], [64.434303, 31.0], [71.012497, 145.0], [83.012398, 31.0], [85.028297, 38.0], [89.022797, 207.0], [92.176498, 37.0], [93.033302, 39.0], [101.023102, 70.0], [101.426399, 30.0], [104.3349, 34.0], [106.040802, 57.0], [108.0205, 36.0], [112.983902, 47.0], [113.023102, 91.0], [119.033897, 112.0], [119.945602, 133.0], [125.022697, 40.0], [129.974792, 249.0], [131.881699, 33.0], [161.044205, 62.0], [172.046494, 37.0], [179.055496, 242.0], [193.154404, 36.0], [201.016205, 289.0], [210.067795, 37.0], [211.075897, 999.0], [212.079193, 159.0], [229.815506, 33.0], [229.990601, 40.0], [235.072205, 40.0], [255.029602, 53.0], [255.996704, 54.0], [279.977203, 50.0], [327.086487, 82.0], [425.023987, 146.0], [426.026489, 62.0], [485.045685, 70.0], [536.118286, 39.0], [545.067078, 146.0], [567.045227, 38.0], [616.129578, 40.0], [630.040527, 49.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 310.1785 Da; putative annotation: N/A; putative formula: C10H26N6O3S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_H4:scan:1010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342618", "EXTRACTSCAN": "21079", "SCANS": "21079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-1902000000-2ee9e0bbf5005f4cf83b"}, "peaks": [[55.1553, 31.0], [57.6894, 37.0], [59.013, 89.0], [59.426701, 32.0], [60.543499, 32.0], [60.924999, 30.0], [71.013199, 116.0], [85.028801, 40.0], [87.888901, 37.0], [88.32, 31.0], [89.024101, 52.0], [91.920799, 48.0], [101.024399, 111.0], [111.271896, 33.0], [113.0243, 90.0], [137.024399, 79.0], [138.032501, 40.0], [153.056305, 99.0], [165.057098, 39.0], [165.091995, 999.0], [181.014603, 152.0], [182.0224, 149.0], [183.030197, 82.0], [196.039307, 47.0], [197.045395, 706.0], [201.221405, 40.0], [225.040695, 39.0], [265.591705, 42.0], [325.593292, 41.0], [326.065704, 72.0], [336.363403, 37.0], [341.088501, 480.0], [345.171692, 117.0], [360.291992, 41.0], [400.631012, 42.0], [507.181793, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 221.8345 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.891000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:6784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342619", "EXTRACTSCAN": "21080", "SCANS": "21080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdu-6904000000-da0e70839f541d63b81a"}, "peaks": [[59.0135, 799.0], [60.993698, 171.0], [71.009903, 200.0], [73.030197, 400.0], [73.268204, 171.0], [78.9599, 171.0], [81.0327, 200.0], [83.008003, 200.0], [85.026497, 171.0], [87.0103, 200.0], [89.021004, 799.0], [89.906197, 171.0], [90.064903, 171.0], [97.031403, 599.0], [99.044899, 171.0], [101.024002, 999.0], [112.689598, 171.0], [113.027, 200.0], [115.043999, 200.0], [116.923798, 171.0], [119.038002, 400.0], [125.020798, 599.0], [131.034393, 171.0], [132.983398, 171.0], [141.934097, 171.0], [143.031296, 999.0], [144.732193, 171.0], [161.047104, 599.0], [163.074097, 171.0], [179.054001, 999.0], [282.949799, 171.0], [292.975403, 200.0], [300.923401, 200.0], [301.9263, 171.0], [304.939789, 171.0], [305.666687, 171.0], [306.219788, 171.0], [312.88089, 171.0], [313.102203, 171.0], [318.893097, 200.0], [320.87381, 171.0], [338.611115, 171.0], [339.200897, 400.0], [340.864685, 200.0], [352.113098, 171.0], [364.893188, 200.0], [365.046204, 171.0], [381.378693, 171.0], [382.837494, 200.0], [400.905701, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 159.0293 Da; putative annotation: N/A; putative formula: C5HN7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-05-ESIneg_01_30828:scan:394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342620", "EXTRACTSCAN": "21081", "SCANS": "21081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9348310000-c729585e9d926255cc33"}, "peaks": [[71.013702, 999.0], [79.957703, 526.0], [86.755699, 252.0], [89.024803, 705.0], [96.990303, 305.0], [101.024803, 841.0], [119.033401, 284.0], [204.301498, 347.0], [259.213806, 284.0], [275.076813, 326.0], [282.5047, 484.0], [338.090302, 400.0], [339.164215, 305.0], [339.597687, 358.0], [341.105988, 410.0], [341.860291, 315.0], [349.126404, 442.0], [384.189697, 263.0], [386.624786, 231.0], [402.054413, 326.0], [421.077393, 210.0], [421.133514, 231.0], [476.440399, 221.0], [500.144806, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-8-ol (delta mass: 46.0531 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB1:scan:1343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342621", "EXTRACTSCAN": "21082", "SCANS": "21082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-60b1137b605ac7ec8804"}, "peaks": [[112.039497, 613.0], [116.050301, 390.0], [131.037399, 83.0], [144.046402, 999.0], [190.073593, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 146.0955 Da; putative annotation: N/A; putative formula: C8H10N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E11_Hand_swab_pre_Bell_pepper:scan:1277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342622", "EXTRACTSCAN": "21083", "SCANS": "21083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3910000000-3303771f5261e517932b"}, "peaks": [[59.012901, 48.0], [71.0131, 38.0], [83.0495, 74.0], [89.0243, 56.0], [99.081398, 226.0], [101.024399, 22.0], [113.024597, 19.0], [119.035103, 19.0], [144.992493, 11.0], [145.086899, 999.0], [179.055496, 34.0], [189.0923, 127.0], [295.133209, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 896.4777 Da; putative annotation: N/A; putative formula: C60H60N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1075.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342623", "EXTRACTSCAN": "21084", "SCANS": "21084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-15164bab61eaba77e7e9"}, "peaks": [[76.153603, 12.0], [83.013, 67.0], [85.028503, 281.0], [87.007698, 51.0], [89.023399, 620.0], [95.012802, 127.0], [97.028503, 71.0], [99.007797, 40.0], [101.015602, 20.0], [101.023399, 595.0], [113.023399, 879.0], [119.033699, 87.0], [124.015602, 138.0], [125.023499, 138.0], [131.034393, 90.0], [142.026199, 55.0], [143.0345, 125.0], [149.044693, 75.0], [161.028702, 20.0], [161.0448, 999.0], [179.056, 67.0], [186.6996, 13.0], [197.240707, 12.0], [217.072205, 18.0], [287.078613, 14.0], [301.120789, 14.0], [303.167694, 47.0], [323.098389, 24.0], [441.301788, 13.0], [457.332611, 35.0], [470.371185, 13.0], [511.344299, 36.0], [523.341919, 31.0], [601.375793, 29.0], [703.3974, 15.0], [709.417419, 95.0], [721.416992, 33.0], [733.416016, 38.0], [739.420288, 23.0], [751.429382, 48.0], [763.421326, 18.0], [853.46283, 34.0], [869.505981, 15.0], [871.470886, 278.0], [913.484314, 147.0], [1033.526733, 33.0], [1075.532715, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 226.1213 Da; putative annotation: N/A; putative formula: C13H22O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-SA3-CC:scan:6216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342624", "EXTRACTSCAN": "21085", "SCANS": "21085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-9300000000-b59ef90492d1a67b239f"}, "peaks": [[50.564201, 47.0], [59.012299, 816.0], [71.012299, 632.0], [73.027901, 332.0], [76.916397, 46.0], [85.027702, 124.0], [89.022903, 508.0], [92.1064, 63.0], [92.111099, 129.0], [96.9589, 78.0], [99.007301, 999.0], [101.022797, 385.0], [113.023102, 270.0], [119.033501, 118.0], [125.023499, 78.0], [131.033707, 83.0], [143.033798, 73.0], [149.044296, 195.0], [161.044907, 130.0], [179.055298, 56.0], [191.055405, 241.0], [209.050598, 78.0], [288.152191, 73.0], [361.463287, 58.0], [393.175293, 192.0], [425.465302, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Antibiotic TAN 1446A (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:5085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342625", "EXTRACTSCAN": "21086", "SCANS": "21086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r2-1339000000-2477b1445e360107216a"}, "peaks": [[65.8955, 41.0], [71.024498, 36.0], [72.6791, 36.0], [73.496803, 35.0], [76.506699, 35.0], [84.292397, 33.0], [91.545898, 34.0], [91.743301, 38.0], [94.746002, 32.0], [95.0495, 32.0], [97.028397, 41.0], [99.043999, 87.0], [107.049004, 46.0], [121.028, 44.0], [122.036003, 104.0], [123.043999, 120.0], [132.919495, 38.0], [135.044205, 52.0], [142.124496, 35.0], [151.0383, 56.0], [152.046402, 49.0], [163.038803, 76.0], [173.060196, 54.0], [177.018707, 171.0], [189.018997, 123.0], [193.085007, 76.0], [219.066299, 61.0], [261.149811, 588.0], [287.130005, 278.0], [287.158295, 65.0], [305.139801, 999.0], [305.173187, 69.0], [331.11969, 237.0], [349.060791, 38.0], [349.128815, 701.0], [349.166412, 312.0], [349.201691, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 160.053 Da; putative annotation: N/A; putative formula: C3H8N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T6_neg_2:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342626", "EXTRACTSCAN": "21087", "SCANS": "21087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-8910000000-38668b2f97249ea14c4b"}, "peaks": [[59.012798, 199.0], [71.012802, 145.0], [73.028397, 276.0], [80.915901, 210.0], [83.012901, 202.0], [85.028603, 196.0], [86.000198, 430.0], [87.007797, 999.0], [93.033699, 92.0], [101.023598, 874.0], [113.023499, 195.0], [113.749901, 77.0], [146.960205, 299.0], [174.955704, 755.0], [177.055801, 283.0], [179.070297, 266.0], [191.070801, 213.0], [193.086395, 105.0], [200.388901, 77.0], [221.082703, 123.0], [225.031906, 96.0], [293.103607, 106.0], [311.114807, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 360.0828 Da; putative annotation: N/A; putative formula: C15H16N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:37_neg_PBS:scan:273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342627", "EXTRACTSCAN": "21088", "SCANS": "21088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-3900100000-87c0c425cf2acd320acc"}, "peaks": [[71.014, 387.0], [72.993301, 43.0], [81.4589, 47.0], [85.0299, 94.0], [89.025101, 518.0], [95.015297, 60.0], [101.025299, 351.0], [113.025803, 999.0], [119.035797, 97.0], [122.217697, 47.0], [129.020401, 54.0], [141.029602, 46.0], [143.034805, 91.0], [161.045105, 372.0], [164.797699, 52.0], [179.054398, 953.0], [179.069504, 69.0], [184.887405, 56.0], [288.036407, 56.0], [485.151703, 390.0], [521.126282, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 108.022 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086631:20190730_ZURICH_NEG_AR18_wk40:scan:741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342628", "EXTRACTSCAN": "21089", "SCANS": "21089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-8970000000-49414f781cdeb01e1f56"}, "peaks": [[59.013302, 450.0], [61.9879, 224.0], [71.013496, 406.0], [72.992798, 374.0], [73.029198, 208.0], [75.008499, 174.0], [79.957298, 937.0], [80.965103, 347.0], [82.126503, 166.0], [85.0298, 229.0], [87.008598, 371.0], [89.024399, 203.0], [96.959801, 235.0], [97.029602, 217.0], [98.025803, 171.0], [101.024597, 394.0], [111.008797, 209.0], [111.045197, 161.0], [113.025002, 195.0], [115.040398, 176.0], [121.0662, 203.0], [123.045197, 248.0], [125.025002, 311.0], [125.060699, 207.0], [131.034698, 177.0], [135.045105, 187.0], [137.061096, 262.0], [139.0401, 237.0], [143.034897, 223.0], [153.056198, 202.0], [153.093094, 158.0], [155.035202, 197.0], [163.041504, 271.0], [167.035202, 157.0], [179.047699, 193.0], [181.123795, 211.0], [197.044601, 172.0], [207.032501, 468.0], [207.067001, 184.0], [207.086304, 275.0], [225.059692, 252.0], [225.112595, 163.0], [229.018494, 232.0], [243.032394, 259.0], [251.076797, 182.0], [257.048401, 325.0], [269.045502, 206.0], [287.053802, 999.0], [287.082092, 451.0], [287.110291, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 18.036 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "155.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342629", "EXTRACTSCAN": "21090", "SCANS": "21090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2900000000-afb8f40d1ff78a1b2775"}, "peaks": [[59.0597, 50.0], [73.1605, 66.0], [79.201103, 96.0], [83.3004, 25.0], [87.080299, 112.0], [93.129799, 163.0], [95.098801, 152.0], [110.0606, 16.0], [111.097504, 999.0], [113.043999, 440.0], [127.071198, 348.0], [137.0737, 992.0], [140.079697, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 385.4484 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_Blank02:scan:20221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342630", "EXTRACTSCAN": "21091", "SCANS": "21091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0530090000-36b1d24de756dbc88fa3"}, "peaks": [[140.176895, 82.0], [150.549301, 82.0], [158.659195, 82.0], [167.104996, 500.0], [167.1091, 565.0], [211.078796, 835.0], [369.650604, 82.0], [440.397614, 82.0], [550.508728, 999.0], [550.516174, 491.0], [551.51947, 450.0], [557.307617, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 428.364 Da; putative annotation: N/A; putative formula: C25H44N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.409000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:21580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342631", "EXTRACTSCAN": "21092", "SCANS": "21092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0300090000-c3ac69b538ef3734556f"}, "peaks": [[71.014603, 104.0], [85.031799, 60.0], [89.0299, 77.0], [101.0196, 33.0], [101.027298, 411.0], [112.7052, 70.0], [113.027298, 166.0], [119.035599, 143.0], [159.030594, 145.0], [161.043198, 561.0], [179.057205, 88.0], [277.218292, 82.0], [295.22879, 113.0], [311.210999, 87.0], [311.224915, 173.0], [409.346497, 116.0], [499.221497, 147.0], [589.196777, 259.0], [589.214417, 281.0], [589.355774, 159.0], [589.390625, 655.0], [589.402222, 437.0], [589.421021, 999.0], [589.443909, 539.0], [589.483276, 259.0], [589.523376, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 188.1182 Da; putative annotation: N/A; putative formula: C9H12N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:7164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342632", "EXTRACTSCAN": "21093", "SCANS": "21093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-1947080000-7afce289e32733321d93"}, "peaks": [[57.038898, 29.0], [59.0177, 31.0], [73.029999, 15.0], [89.026398, 52.0], [99.045898, 103.0], [101.025497, 90.0], [113.0252, 31.0], [119.035004, 40.0], [123.047798, 52.0], [125.0243, 92.0], [131.034805, 38.0], [143.035095, 60.0], [149.047104, 54.0], [153.058701, 24.0], [154.069, 11.0], [155.037201, 11.0], [161.046204, 379.0], [161.091599, 20.0], [171.069199, 14.0], [179.056, 189.0], [179.108002, 20.0], [203.056503, 37.0], [205.1241, 10.0], [217.130295, 13.0], [221.064499, 70.0], [233.072998, 57.0], [261.042389, 34.0], [261.093414, 22.0], [261.110413, 19.0], [263.077698, 298.0], [265.147003, 11.0], [322.077087, 11.0], [323.099915, 830.0], [323.148987, 19.0], [324.1008, 26.0], [383.172607, 22.0], [485.216187, 13.0], [485.243713, 110.0], [529.109314, 20.0], [529.233582, 999.0], [529.303711, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 110.048 Da; putative annotation: N/A; putative formula: C5H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342633", "EXTRACTSCAN": "21094", "SCANS": "21094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2920000000-a6d6fe8bfbcdb6d2a97a"}, "peaks": [[71.014099, 208.0], [72.009399, 271.0], [80.965599, 30.0], [82.030403, 92.0], [84.046204, 16.0], [88.041, 43.0], [99.057404, 44.0], [107.026199, 26.0], [109.042099, 86.0], [113.025597, 13.0], [113.036903, 10.0], [114.057198, 29.0], [114.996902, 13.0], [115.004799, 285.0], [127.052002, 999.0], [128.036102, 685.0], [139.087799, 15.0], [153.066406, 14.0], [155.082001, 146.0], [155.118698, 38.0], [181.096695, 48.0], [181.132904, 11.0], [199.071106, 190.0], [199.107498, 31.0], [225.051804, 57.0], [243.020996, 13.0], [243.0625, 489.0], [243.098404, 65.0], [243.134705, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 79.9459 Da; putative annotation: N/A; putative formula: HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:1245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342634", "EXTRACTSCAN": "21095", "SCANS": "21095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-3940000000-86973077ee8e928d470a"}, "peaks": [[64.951202, 52.0], [65.3787, 43.0], [72.988503, 44.0], [72.991798, 416.0], [74.023598, 86.0], [74.733398, 39.0], [78.957603, 104.0], [80.963699, 110.0], [82.284698, 41.0], [84.044197, 59.0], [88.038902, 57.0], [90.000397, 117.0], [93.033401, 51.0], [96.9589, 231.0], [101.070801, 43.0], [102.170303, 39.0], [106.579597, 38.0], [110.070801, 38.0], [116.070396, 55.0], [119.049004, 61.0], [121.028603, 104.0], [123.044098, 169.0], [125.035004, 39.0], [127.050201, 175.0], [128.034103, 577.0], [139.050201, 41.0], [141.065201, 45.0], [141.103195, 43.0], [149.0233, 59.0], [151.039001, 995.0], [153.000504, 77.0], [154.061707, 47.0], [155.016098, 63.0], [163.039307, 44.0], [167.016296, 99.0], [167.045105, 61.0], [180.065903, 329.0], [195.029404, 217.0], [198.982895, 46.0], [205.011505, 43.0], [210.922394, 39.0], [212.819504, 41.0], [219.026398, 42.0], [219.080307, 46.0], [221.094803, 75.0], [229.017303, 999.0], [229.946594, 38.0], [264.3172, 38.0], [270.969086, 125.0], [272.967102, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 448.3943 Da; putative annotation: N/A; putative formula: C28H53N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082613:GIMap_P2_SI_Aq-Org_Mixed_B7:scan:1497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342635", "EXTRACTSCAN": "21096", "SCANS": "21096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9800105000-0958e15fa88e95feb41d"}, "peaks": [[52.7248, 11.0], [57.0341, 21.0], [59.013599, 201.0], [70.973, 15.0], [71.013802, 266.0], [72.992996, 50.0], [73.029404, 12.0], [75.008698, 156.0], [78.959099, 53.0], [79.957298, 148.0], [80.965103, 65.0], [85.029404, 313.0], [87.008598, 91.0], [89.024002, 15.0], [95.013802, 82.0], [96.960098, 78.0], [99.008698, 163.0], [103.003899, 55.0], [111.009003, 15.0], [113.0243, 507.0], [113.032204, 17.0], [115.920197, 13.0], [117.019699, 47.0], [129.019806, 50.0], [149.061005, 75.0], [150.068497, 373.0], [152.996201, 12.0], [157.014496, 16.0], [163.076706, 139.0], [164.084396, 54.0], [175.024902, 187.0], [175.037094, 12.0], [178.100693, 71.0], [179.108597, 45.0], [296.618713, 22.0], [432.361389, 85.0], [446.377991, 66.0], [447.388306, 218.0], [449.931793, 15.0], [623.419983, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 162.0321 Da; putative annotation: Massbank:PR307117 trans-Caffeic acid; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098408_n:scan:921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342636", "EXTRACTSCAN": "21097", "SCANS": "21097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mr-0902000000-e4295f2b7bb5d94bf463"}, "peaks": [[57.033001, 11.0], [59.012402, 51.0], [71.012199, 27.0], [73.027901, 11.0], [78.957397, 16.0], [85.027802, 42.0], [89.022797, 27.0], [96.958504, 14.0], [97.028, 28.0], [99.043602, 13.0], [101.022903, 19.0], [107.048698, 17.0], [131.033798, 45.0], [133.028, 45.0], [135.0439, 611.0], [151.038803, 12.0], [161.023407, 999.0], [161.043503, 172.0], [167.020096, 18.0], [179.034103, 689.0], [233.081207, 11.0], [235.097504, 10.0], [248.334, 10.0], [255.086807, 13.0], [283.004486, 10.0], [311.310089, 11.0], [323.077515, 627.0], [323.111694, 42.0], [323.19809, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 194.1306 Da; putative annotation: 9,10-Dihydrojasmonic acid; putative formula: C12H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:6106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342637", "EXTRACTSCAN": "21098", "SCANS": "21098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9210000000-c77e6a2ebda5ebaad102"}, "peaks": [[51.542301, 78.0], [57.0331, 103.0], [59.012501, 999.0], [69.2827, 97.0], [69.715302, 92.0], [71.012604, 120.0], [72.991798, 133.0], [78.045502, 84.0], [85.028099, 475.0], [87.090202, 121.0], [99.007301, 176.0], [102.471802, 119.0], [108.457603, 97.0], [113.022903, 378.0], [140.945694, 99.0], [211.133102, 223.0], [232.207504, 111.0], [306.761597, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 108.0576 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_D12:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342638", "EXTRACTSCAN": "21099", "SCANS": "21099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9650000000-06435d5494d62a2c3d3e"}, "peaks": [[57.033901, 118.0], [59.0131, 988.0], [68.079803, 123.0], [71.013, 181.0], [71.152603, 104.0], [82.9823, 120.0], [83.049797, 228.0], [85.028503, 214.0], [87.044403, 181.0], [97.029297, 458.0], [99.044899, 140.0], [109.0653, 201.0], [115.7752, 146.0], [125.060898, 329.0], [125.072304, 133.0], [153.092102, 389.0], [161.867798, 166.0], [195.103394, 313.0], [197.082108, 345.0], [213.113693, 337.0], [239.092606, 147.0], [257.102692, 999.0], [257.141693, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benserazide (delta mass: 30.0107 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:3061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342639", "EXTRACTSCAN": "21100", "SCANS": "21100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-1590000000-5e4fb37b654c52482798"}, "peaks": [[60.492401, 15.0], [61.469101, 14.0], [62.925598, 17.0], [71.175499, 15.0], [73.930603, 16.0], [76.487, 16.0], [88.040298, 197.0], [101.071999, 19.0], [123.056099, 22.0], [124.040497, 39.0], [128.034897, 42.0], [141.067001, 51.0], [145.061996, 20.0], [155.082993, 25.0], [167.046097, 623.0], [212.104294, 129.0], [238.082901, 28.0], [250.561005, 21.0], [256.066193, 41.0], [256.093811, 999.0], [268.169403, 18.0], [286.060394, 20.0], [286.104889, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 746.4081 Da; putative annotation: N/A; putative formula: C50H54N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342640", "EXTRACTSCAN": "21101", "SCANS": "21101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2a-1930100000-cb59a758b1d21b62ad78"}, "peaks": [[71.012398, 56.0], [73.028198, 38.0], [81.104698, 15.0], [83.012497, 35.0], [85.028503, 38.0], [87.007599, 17.0], [89.023201, 91.0], [101.023201, 999.0], [102.026604, 71.0], [103.038902, 124.0], [113.023201, 67.0], [115.0392, 22.0], [119.0336, 52.0], [125.022797, 25.0], [131.0336, 37.0], [143.033997, 253.0], [144.036896, 40.0], [145.049606, 54.0], [157.778702, 17.0], [163.060394, 652.0], [164.063202, 89.0], [205.071304, 180.0], [206.074905, 43.0], [247.082504, 533.0], [248.085999, 124.0], [265.092712, 67.0], [266.095703, 23.0], [307.103302, 91.0], [308.108002, 37.0], [393.140808, 25.0], [394.144806, 24.0], [453.161896, 74.0], [454.169403, 27.0], [471.170502, 146.0], [472.176208, 77.0], [495.248901, 18.0], [571.528015, 21.0], [651.241699, 18.0], [783.668213, 19.0], [881.483215, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 417.1487 Da; putative annotation: N/A; putative formula: C17H28N3O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_D_FrNEG:scan:5448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342641", "EXTRACTSCAN": "21102", "SCANS": "21102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-a65036153e9a3d911117"}, "peaks": [[58.0056, 105.0], [58.005798, 91.0], [59.012901, 96.0], [59.0131, 194.0], [59.013401, 298.0], [59.013599, 294.0], [59.013802, 187.0], [59.014, 87.0], [71.012901, 264.0], [71.013199, 586.0], [71.013496, 934.0], [71.013802, 999.0], [71.014, 671.0], [71.014297, 344.0], [71.014603, 101.0], [72.992599, 142.0], [72.992897, 202.0], [72.993202, 178.0], [72.9935, 108.0], [85.0289, 129.0], [85.029198, 216.0], [85.029602, 261.0], [85.029999, 191.0], [85.030296, 107.0], [89.023399, 136.0], [89.023804, 302.0], [89.0242, 481.0], [89.024597, 508.0], [89.025002, 339.0], [89.025398, 174.0], [101.0233, 132.0], [101.023804, 253.0], [101.0243, 370.0], [101.024696, 334.0], [101.0252, 207.0], [101.025703, 90.0], [113.023804, 126.0], [113.024399, 169.0], [113.024902, 135.0], [113.025497, 80.0], [119.0336, 76.0], [119.034203, 140.0], [119.034897, 197.0], [119.0355, 169.0], [119.036102, 102.0], [149.044998, 114.0], [149.045898, 123.0], [149.046707, 83.0], [179.055603, 82.0], [179.056702, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 173.2032 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_icMERS_12HRS_A_LIPID_021_NEG_24Jun16_Legolas_HSS-T3_A925:scan:2679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342642", "EXTRACTSCAN": "21103", "SCANS": "21103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-f194d950895bf6c2f184"}, "peaks": [[108.048203, 225.0], [127.947403, 242.0], [136.622498, 184.0], [196.287506, 183.0], [204.435806, 115.0], [212.214706, 463.0], [223.747192, 453.0], [235.256302, 124.0], [236.141907, 234.0], [237.220398, 999.0], [238.184097, 352.0], [239.228195, 405.0], [241.244507, 120.0], [263.248688, 491.0], [263.946686, 198.0], [281.275513, 614.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 81.9901 Da; putative annotation: N/A; putative formula: CH-2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:3173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342643", "EXTRACTSCAN": "21104", "SCANS": "21104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rw-3920000000-f45ef057a6dc9530b460"}, "peaks": [[59.008499, 285.0], [61.9837, 666.0], [83.042198, 285.0], [84.004204, 285.0], [85.022301, 285.0], [86.067299, 285.0], [88.558502, 285.0], [110.018799, 285.0], [128.045303, 333.0], [131.036407, 999.0], [144.040497, 666.0], [146.054703, 999.0], [147.6539, 285.0], [151.026901, 333.0], [172.033905, 285.0], [182.025696, 285.0], [184.025894, 285.0], [186.042801, 285.0], [190.055206, 285.0], [199.969406, 333.0], [209.110199, 285.0], [212.024399, 333.0], [228.057602, 666.0], [272.085999, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(5-Chloro-2-methyl-1H-indol-3-yl)ethanamine (delta mass: 176.0073 Da; putative annotation: N/A; putative formula: C4H4N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342644", "EXTRACTSCAN": "21105", "SCANS": "21105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0940000000-71b2c0f475d41926c3f2"}, "peaks": [[105.032997, 27.0], [133.028107, 93.0], [135.043701, 60.0], [137.023102, 23.0], [147.007706, 42.0], [149.023499, 61.0], [161.023407, 52.0], [163.002808, 32.0], [164.009903, 15.0], [176.0103, 23.0], [177.018295, 999.0], [178.024399, 11.0], [179.033997, 93.0], [191.070801, 22.0], [192.004593, 11.0], [207.065399, 684.0], [238.993301, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 78.4119 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S083:scan:7918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342645", "EXTRACTSCAN": "21106", "SCANS": "21106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0894000000-0eb61f1730785bdb426d"}, "peaks": [[121.028702, 60.0], [122.037697, 70.0], [123.008904, 86.0], [123.046402, 125.0], [150.031906, 213.0], [151.035095, 62.0], [163.0784, 63.0], [165.058197, 248.0], [166.064499, 157.0], [181.092804, 123.0], [218.993607, 61.0], [225.078293, 999.0], [226.083405, 233.0], [298.1315, 63.0], [301.145508, 96.0], [303.144287, 511.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 876.2475 Da; putative annotation: N/A; putative formula: C42H32N14O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1069.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B4:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342646", "EXTRACTSCAN": "21107", "SCANS": "21107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9400000000-ac31481650961139dae8"}, "peaks": [[70.489601, 31.0], [71.014297, 56.0], [72.993301, 67.0], [73.0298, 63.0], [78.329597, 26.0], [78.919098, 143.0], [84.708099, 28.0], [85.0298, 110.0], [87.008904, 182.0], [89.024498, 29.0], [96.952499, 47.0], [96.960403, 999.0], [101.024902, 53.0], [110.462097, 28.0], [110.976501, 37.0], [113.024803, 290.0], [115.004303, 87.0], [129.020004, 35.0], [131.035706, 83.0], [157.014999, 90.0], [161.045502, 36.0], [175.025696, 226.0], [193.035797, 67.0], [241.002594, 50.0], [270.636505, 29.0], [273.942596, 33.0], [335.855988, 30.0], [348.431702, 28.0], [351.056396, 66.0], [375.858002, 32.0], [387.898285, 30.0], [527.094177, 36.0], [541.107483, 54.0], [717.144287, 30.0], [854.739197, 30.0], [1069.280396, 413.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 58.0427 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_1:scan:2744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342647", "EXTRACTSCAN": "21108", "SCANS": "21108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8900010000-aeb57bda3fdef1ee01e6"}, "peaks": [[57.0336, 637.0], [59.012901, 936.0], [71.012703, 392.0], [71.049202, 372.0], [72.992104, 522.0], [73.028503, 517.0], [79.956398, 373.0], [80.964302, 687.0], [83.049301, 355.0], [85.028503, 507.0], [85.064796, 255.0], [87.007797, 515.0], [87.044098, 438.0], [95.049103, 360.0], [96.959099, 520.0], [97.028503, 269.0], [97.064903, 328.0], [99.044197, 384.0], [107.0495, 231.0], [109.028801, 210.0], [109.065102, 521.0], [111.044197, 340.0], [111.0802, 266.0], [113.023499, 293.0], [113.059799, 351.0], [115.039299, 228.0], [121.065399, 297.0], [123.044296, 271.0], [123.080597, 364.0], [125.059799, 488.0], [127.039497, 232.0], [127.075699, 209.0], [135.080704, 334.0], [137.060104, 385.0], [137.096497, 368.0], [139.075607, 345.0], [149.060501, 244.0], [149.096405, 316.0], [151.075897, 302.0], [153.054703, 277.0], [163.075699, 208.0], [163.112396, 229.0], [165.091797, 284.0], [177.092194, 323.0], [179.107803, 236.0], [191.107803, 239.0], [207.139008, 217.0], [457.2547, 240.0], [475.268311, 384.0], [519.27063, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 335.1438 Da; putative annotation: N/A; putative formula: C21H22NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342648", "EXTRACTSCAN": "21109", "SCANS": "21109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4790000000-e28404c7c221f71fc525"}, "peaks": [[59.0135, 60.0], [70.0709, 16.0], [71.013702, 45.0], [73.258102, 16.0], [78.831802, 16.0], [88.040298, 242.0], [89.0243, 225.0], [92.0616, 22.0], [98.669701, 17.0], [101.0243, 65.0], [112.2089, 19.0], [113.0242, 51.0], [119.034599, 121.0], [130.061996, 285.0], [130.764496, 18.0], [135.227295, 18.0], [143.035294, 38.0], [149.045807, 22.0], [161.0457, 96.0], [179.055801, 386.0], [182.144302, 19.0], [221.066605, 999.0], [221.973404, 21.0], [263.076996, 189.0], [281.088806, 81.0], [303.714905, 19.0], [355.700989, 17.0], [377.084503, 26.0], [393.226715, 21.0], [407.076385, 20.0], [445.696198, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 114.0209 Da; putative annotation: N/A; putative formula: CH3N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F4_neg_1:scan:1646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342649", "EXTRACTSCAN": "21110", "SCANS": "21110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-7930200000-aa51f594d3e399d7f83f"}, "peaks": [[57.033501, 209.0], [59.012699, 411.0], [69.033302, 224.0], [71.012802, 297.0], [72.992104, 713.0], [73.028397, 512.0], [75.007401, 282.0], [79.9562, 307.0], [80.963997, 236.0], [85.028603, 302.0], [87.007698, 452.0], [97.028099, 331.0], [99.007599, 218.0], [109.0289, 230.0], [109.064102, 191.0], [110.024597, 186.0], [111.0075, 227.0], [111.044296, 264.0], [112.039398, 184.0], [113.0233, 266.0], [115.038803, 254.0], [121.065002, 233.0], [123.044098, 268.0], [125.023399, 210.0], [125.060501, 259.0], [127.039703, 235.0], [135.044205, 234.0], [137.060104, 222.0], [149.060303, 222.0], [151.039398, 225.0], [151.0755, 186.0], [175.076004, 265.0], [189.055298, 240.0], [191.0728, 227.0], [197.097305, 191.0], [199.076401, 269.0], [201.091904, 245.0], [215.106598, 214.0], [217.087097, 191.0], [225.984299, 203.0], [226.006607, 202.0], [229.086304, 196.0], [255.103394, 265.0], [271.134308, 215.0], [299.131104, 199.0], [303.12619, 193.0], [331.118286, 196.0], [405.11911, 222.0], [437.141602, 266.0], [481.1362, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-imidazole (delta mass: 60.0083 Da; putative annotation: N/A; putative formula: C4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D3_NEG:scan:4839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342650", "EXTRACTSCAN": "21111", "SCANS": "21111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0230-2900000000-b5ec976c530ac722a4e5"}, "peaks": [[56.197498, 38.0], [60.608799, 37.0], [66.686203, 46.0], [69.696701, 44.0], [71.013199, 45.0], [73.0289, 665.0], [79.253098, 43.0], [86.024101, 64.0], [101.023598, 86.0], [108.271202, 37.0], [112.353104, 40.0], [112.707901, 41.0], [120.011703, 682.0], [131.033997, 72.0], [133.049698, 68.0], [134.027298, 903.0], [161.037094, 66.0], [161.044601, 999.0], [170.529404, 43.0], [173.471497, 45.0], [221.058807, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 409.842 Da; putative annotation: N/A; putative formula: C6H2O13S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.898000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_QC_Neg_MS2_rep1:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342651", "EXTRACTSCAN": "21112", "SCANS": "21112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0far-9520010000-ab3ee3e9d96061e2f41b"}, "peaks": [[51.2323, 53.0], [52.434601, 54.0], [56.369202, 72.0], [57.390099, 54.0], [59.013199, 146.0], [59.570499, 68.0], [60.823799, 63.0], [69.316002, 54.0], [71.013397, 102.0], [79.983597, 51.0], [83.25, 57.0], [84.008904, 999.0], [87.008698, 59.0], [88.926003, 53.0], [89.0243, 802.0], [92.883797, 63.0], [96.875504, 494.0], [101.024498, 144.0], [102.028198, 57.0], [112.985901, 361.0], [113.024498, 153.0], [119.0354, 112.0], [122.953499, 62.0], [143.034897, 69.0], [161.045898, 106.0], [174.483002, 63.0], [179.056, 866.0], [180.059906, 147.0], [221.066895, 419.0], [222.070602, 153.0], [227.070496, 107.0], [228.489197, 70.0], [248.961304, 135.0], [252.187393, 58.0], [298.644989, 65.0], [335.006195, 66.0], [346.599609, 71.0], [357.211487, 59.0], [359.194885, 63.0], [387.783112, 65.0], [503.162415, 85.0], [504.166809, 588.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 126.0083 Da; putative annotation: N/A; putative formula: C5H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_A_Sept_m3:scan:2599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342652", "EXTRACTSCAN": "21113", "SCANS": "21113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w5c-1491000000-61542a4348b63f11c969"}, "peaks": [[68.989899, 142.0], [70.988701, 110.0], [71.843697, 102.0], [92.994202, 308.0], [94.992996, 119.0], [96.959198, 147.0], [99.925201, 133.0], [111.004997, 96.0], [115.919502, 99.0], [116.927902, 158.0], [116.995201, 166.0], [118.922897, 114.0], [128.9953, 135.0], [140.994904, 400.0], [154.992096, 130.0], [161.001602, 108.0], [171.006104, 124.0], [178.992493, 312.0], [182.988098, 107.0], [188.996399, 139.0], [190.992401, 797.0], [200.996506, 110.0], [202.992004, 132.0], [204.990097, 422.0], [206.987793, 112.0], [207.005402, 99.0], [209.002502, 142.0], [210.998901, 999.0], [222.996796, 97.0], [224.996201, 136.0], [228.989304, 583.0], [229.009598, 97.0], [231.005997, 873.0], [232.9841, 109.0], [248.996597, 308.0], [251.011902, 501.0], [252.989502, 118.0], [256.984589, 133.0], [266.986694, 364.0], [270.977814, 126.0], [272.995697, 96.0], [274.995087, 172.0], [295.00351, 150.0], [314.984314, 144.0], [316.983704, 105.0], [334.996307, 99.0], [353.208008, 371.0], [353.346008, 118.0], [354.983002, 99.0], [355.158691, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 149.049 Da; putative annotation: N/A; putative formula: C8H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_E_NEG:scan:378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342653", "EXTRACTSCAN": "21114", "SCANS": "21114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0960000000-8cfb0e8c8e3b1c08a065"}, "peaks": [[58.029999, 65.0], [94.360397, 50.0], [112.040703, 52.0], [112.986198, 173.0], [124.040604, 49.0], [124.955902, 57.0], [125.873802, 61.0], [126.412804, 51.0], [127.870697, 87.0], [143.047501, 51.0], [150.056595, 75.0], [151.041107, 88.0], [152.035904, 117.0], [154.051407, 60.0], [164.836899, 68.0], [166.051498, 277.0], [168.067902, 113.0], [178.051895, 102.0], [179.036102, 103.0], [180.031006, 70.0], [190.053101, 74.0], [192.066696, 105.0], [196.062607, 684.0], [200.056702, 81.0], [208.062897, 142.0], [220.0634, 105.0], [238.072998, 999.0], [262.072815, 154.0], [281.855408, 128.0], [284.947296, 86.0], [287.06311, 58.0], [289.925903, 85.0], [328.006989, 55.0], [328.109009, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 304.949 Da; putative annotation: N/A; putative formula: C9H7NO5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:6291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342654", "EXTRACTSCAN": "21115", "SCANS": "21115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7921100000-56186ce9d20b0157fe65"}, "peaks": [[59.012501, 901.0], [61.987099, 220.0], [68.994499, 118.0], [71.012497, 450.0], [72.007698, 135.0], [72.991699, 320.0], [73.028099, 126.0], [75.007301, 798.0], [82.028503, 283.0], [85.028, 492.0], [87.007301, 462.0], [89.023003, 390.0], [89.034103, 770.0], [96.958603, 247.0], [99.007401, 182.0], [101.023003, 210.0], [113.023102, 781.0], [117.018097, 128.0], [119.0336, 154.0], [126.018303, 552.0], [128.033798, 288.0], [129.018097, 160.0], [131.033905, 117.0], [132.0401, 786.0], [135.028702, 999.0], [144.029205, 230.0], [149.044296, 137.0], [151.005997, 162.0], [161.044495, 202.0], [165.039795, 343.0], [175.046402, 173.0], [179.055695, 535.0], [182.027802, 194.0], [191.055603, 420.0], [195.050201, 483.0], [232.924194, 182.0], [254.906296, 246.0], [274.8815, 717.0], [275.881592, 137.0], [290.987, 126.0], [292.892914, 303.0], [302.987396, 129.0], [314.875397, 243.0], [370.869598, 309.0], [392.851593, 374.0], [412.824097, 371.0], [413.825897, 126.0], [414.826508, 159.0], [434.806396, 398.0], [473.284088, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 146.0563 Da; putative annotation: N/A; putative formula: C10H10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:3151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342655", "EXTRACTSCAN": "21116", "SCANS": "21116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-2906000000-6eafb9daa7f5689dece2"}, "peaks": [[71.015404, 57.0], [75.008102, 369.0], [85.028397, 94.0], [101.023003, 68.0], [113.023499, 199.0], [119.034599, 56.0], [150.051804, 42.0], [161.046295, 130.0], [164.054092, 327.0], [165.060196, 263.0], [177.042801, 91.0], [195.048492, 999.0], [297.051788, 235.0], [341.037811, 126.0], [341.081787, 252.0], [341.110504, 377.0], [341.133301, 755.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADONITOL (delta mass: 23.9775 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_F7_103:scan:235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342656", "EXTRACTSCAN": "21117", "SCANS": "21117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-2900000000-2db17a6886763fe14178"}, "peaks": [[55.018002, 23.0], [57.033699, 16.0], [59.013, 153.0], [61.1884, 10.0], [62.7934, 11.0], [71.013199, 108.0], [73.028603, 19.0], [78.891899, 11.0], [83.0131, 21.0], [85.029198, 22.0], [85.719902, 11.0], [89.023903, 36.0], [89.090302, 14.0], [91.039703, 134.0], [101.024101, 662.0], [101.030899, 26.0], [131.034897, 169.0], [133.050507, 999.0], [133.065598, 17.0], [136.5457, 12.0], [143.012299, 31.0], [175.039398, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 222.0779 Da; putative annotation: N/A; putative formula: C8H19N2O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342657", "EXTRACTSCAN": "21118", "SCANS": "21118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5922000000-78c907f454c75dc89779"}, "peaks": [[34.971699, 200.0], [59.010899, 999.0], [71.008202, 200.0], [72.989998, 171.0], [75.010201, 171.0], [83.007401, 171.0], [85.759697, 171.0], [89.0243, 400.0], [100.038399, 171.0], [101.0233, 400.0], [111.010902, 171.0], [113.0159, 200.0], [119.034203, 400.0], [120.973999, 171.0], [125.023201, 171.0], [128.642807, 171.0], [140.583694, 171.0], [141.020599, 171.0], [160.5811, 171.0], [161.042694, 799.0], [163.060699, 200.0], [179.062393, 200.0], [188.990494, 171.0], [205.086594, 200.0], [220.077194, 171.0], [262.092987, 171.0], [281.199493, 171.0], [283.263, 171.0], [307.101898, 171.0], [310.143585, 171.0], [325.125702, 400.0], [325.298004, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 166.0634 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:69:scan:3212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342658", "EXTRACTSCAN": "21119", "SCANS": "21119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4i-0901000000-1127c4d72a0d34555235"}, "peaks": [[70.904503, 29.0], [72.228699, 28.0], [83.014397, 114.0], [109.030701, 63.0], [112.987297, 181.0], [120.022697, 34.0], [125.024902, 801.0], [134.195007, 31.0], [137.024902, 216.0], [149.023499, 41.0], [151.003296, 178.0], [153.018707, 791.0], [154.746399, 29.0], [164.010605, 999.0], [168.379303, 31.0], [188.774307, 33.0], [240.041595, 49.0], [268.038513, 149.0], [269.431396, 29.0], [283.06131, 34.0], [286.050415, 58.0], [301.072113, 514.0], [315.225586, 30.0], [319.082489, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 158.0746 Da; putative annotation: N/A; putative formula: C4H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342659", "EXTRACTSCAN": "21120", "SCANS": "21120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9701000000-d848d14f1bb03d9a4fad"}, "peaks": [[59.012901, 174.0], [59.013302, 196.0], [59.013699, 156.0], [71.012299, 396.0], [71.012901, 698.0], [71.013397, 935.0], [71.014, 741.0], [71.014603, 427.0], [72.991997, 269.0], [72.992599, 416.0], [72.993202, 386.0], [72.993797, 243.0], [85.027603, 347.0], [85.028397, 682.0], [85.029099, 999.0], [85.0298, 896.0], [85.030602, 550.0], [85.031303, 229.0], [99.025803, 149.0], [99.026802, 142.0], [113.021599, 176.0], [113.022797, 383.0], [113.023903, 606.0], [113.025002, 618.0], [113.026199, 398.0], [113.027298, 193.0], [115.017899, 155.0], [115.019096, 346.0], [115.020302, 549.0], [115.0215, 546.0], [115.022598, 340.0], [115.023804, 151.0], [129.034698, 308.0], [129.036102, 493.0], [129.037399, 490.0], [129.038803, 304.0], [193.031097, 201.0], [193.033707, 349.0], [193.036194, 424.0], [193.038803, 305.0], [193.041306, 164.0], [201.056107, 152.0], [201.058807, 160.0], [291.084503, 159.0], [291.089203, 184.0], [291.093903, 156.0], [351.100311, 209.0], [351.106506, 346.0], [351.112793, 387.0], [351.118988, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 238.0925 Da; putative annotation: N/A; putative formula: C7H10N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C3_RC3_01_8364:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342660", "EXTRACTSCAN": "21121", "SCANS": "21121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0793000000-4350e543bacaf7454e7a"}, "peaks": [[71.015999, 23.0], [76.566399, 11.0], [98.976501, 11.0], [99.008698, 22.0], [101.023399, 38.0], [104.649803, 20.0], [109.641403, 10.0], [119.034203, 33.0], [125.026001, 47.0], [131.040894, 12.0], [143.034698, 82.0], [149.046204, 26.0], [161.025208, 51.0], [161.0439, 65.0], [176.048599, 44.0], [179.034103, 143.0], [179.057205, 220.0], [191.071503, 30.0], [194.058899, 358.0], [203.054703, 14.0], [209.083206, 999.0], [221.0672, 199.0], [223.714294, 11.0], [245.066193, 27.0], [263.075409, 101.0], [323.099304, 496.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 44.0034 Da; putative annotation: N/A; putative formula: C5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:1748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342661", "EXTRACTSCAN": "21122", "SCANS": "21122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r6-9431000000-90a78fa3d66b08a7ef68"}, "peaks": [[71.013199, 913.0], [71.061897, 90.0], [71.292297, 171.0], [71.426697, 100.0], [72.992996, 224.0], [75.0084, 333.0], [81.034798, 157.0], [85.0298, 633.0], [85.404198, 133.0], [86.995003, 100.0], [88.011398, 219.0], [89.027, 181.0], [91.054802, 999.0], [91.129303, 90.0], [98.9627, 119.0], [99.009201, 238.0], [99.074898, 128.0], [99.127602, 90.0], [101.023903, 295.0], [113.022598, 466.0], [113.409698, 109.0], [115.001404, 128.0], [115.338997, 90.0], [115.442101, 90.0], [117.110802, 100.0], [119.034599, 228.0], [135.075897, 190.0], [163.204697, 95.0], [191.024506, 152.0], [191.041199, 100.0], [191.251205, 152.0], [191.424103, 90.0], [231.052307, 319.0], [249.062195, 162.0], [250.783493, 247.0], [267.073395, 414.0], [268.075806, 680.0], [335.149811, 228.0], [335.175415, 95.0], [341.111511, 352.0], [343.631195, 105.0], [385.113403, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 302.0802 Da; putative annotation: N/A; putative formula: C17H10N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ117_neg_1:scan:1127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342662", "EXTRACTSCAN": "21123", "SCANS": "21123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ks-9410110000-9e74c7d718dfc62bddfe"}, "peaks": [[51.740601, 168.0], [56.784401, 150.0], [57.033298, 226.0], [59.009499, 148.0], [59.012798, 626.0], [69.033401, 179.0], [69.279999, 154.0], [71.012802, 216.0], [72.991898, 433.0], [73.028503, 463.0], [78.918404, 158.0], [80.964302, 185.0], [83.048897, 172.0], [85.028397, 331.0], [87.0075, 558.0], [87.043999, 197.0], [96.959198, 897.0], [109.0644, 249.0], [109.531502, 172.0], [111.0438, 278.0], [116.928101, 294.0], [123.0438, 231.0], [127.038902, 190.0], [137.060303, 181.0], [154.229294, 172.0], [173.096405, 159.0], [177.0914, 220.0], [185.095596, 197.0], [197.078003, 173.0], [219.051895, 999.0], [303.13739, 203.0], [465.646088, 170.0], [477.141693, 231.0], [495.151398, 313.0], [530.985107, 166.0], [539.149597, 963.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 625.5455 Da; putative annotation: N/A; putative formula: C42H67N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "884.568000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_1_NEG_C18:scan:11517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342663", "EXTRACTSCAN": "21124", "SCANS": "21124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8c-2193000000-067b610ec36ba7303f67"}, "peaks": [[59.0135, 57.0], [78.958702, 625.0], [78.964302, 17.0], [78.966797, 16.0], [96.969299, 149.0], [134.985504, 14.0], [140.011902, 14.0], [152.995605, 439.0], [153.998901, 23.0], [205.196396, 26.0], [206.199707, 12.0], [223.001404, 201.0], [224.005005, 27.0], [241.0121, 950.0], [242.015701, 149.0], [259.022797, 87.0], [259.2435, 81.0], [260.026398, 15.0], [260.247009, 36.0], [269.248993, 90.0], [281.248993, 999.0], [282.252411, 605.0], [283.264313, 118.0], [297.038605, 87.0], [298.042511, 24.0], [303.23349, 796.0], [304.197205, 11.0], [304.236786, 404.0], [304.277405, 12.0], [315.0495, 46.0], [316.051514, 13.0], [417.242096, 141.0], [418.245514, 115.0], [419.256989, 19.0], [435.251801, 14.0], [439.2258, 17.0], [579.296082, 61.0], [580.299316, 81.0], [597.303406, 11.0], [598.308472, 13.0], [601.278809, 14.0], [602.284607, 13.0], [752.518677, 10.0], [884.53949, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 724.3023 Da; putative annotation: N/A; putative formula: C43H36N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342664", "EXTRACTSCAN": "21125", "SCANS": "21125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2a-6950000000-61f3891329178a5dbe92"}, "peaks": [[50.9715, 384.0], [69.384804, 344.0], [71.012497, 450.0], [73.027901, 356.0], [73.139603, 302.0], [83.0121, 398.0], [91.231598, 335.0], [97.027298, 427.0], [101.022697, 999.0], [113.023102, 463.0], [138.751907, 366.0], [146.927307, 429.0], [149.882599, 329.0], [157.305695, 399.0], [161.044403, 807.0], [190.4422, 388.0], [202.4021, 427.0], [219.087296, 481.0], [250.065201, 371.0], [279.1091, 677.0], [298.944305, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 644.4504 Da; putative annotation: N/A; putative formula: C40H62N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-SA3-CC:scan:8063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342665", "EXTRACTSCAN": "21126", "SCANS": "21126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01s9-6920000030-fbcc05fb61e296e0953e"}, "peaks": [[61.855, 104.0], [71.012398, 215.0], [72.991402, 164.0], [75.007301, 147.0], [80.9636, 802.0], [82.1325, 116.0], [85.027901, 418.0], [85.814598, 101.0], [100.335899, 126.0], [101.023102, 169.0], [103.002296, 155.0], [107.191002, 176.0], [113.023102, 968.0], [116.9814, 130.0], [136.656296, 118.0], [164.985199, 246.0], [167.437897, 133.0], [175.023193, 278.0], [185.286896, 115.0], [189.654999, 123.0], [193.035706, 125.0], [225.007004, 504.0], [277.218201, 121.0], [287.547699, 136.0], [530.581787, 126.0], [554.460327, 162.0], [701.156616, 139.0], [726.148621, 145.0], [837.486511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,7-Trimethyl-4(1H)-quinolinone (delta mass: 86.0375 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:11272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342666", "EXTRACTSCAN": "21127", "SCANS": "21127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0920000000-38dc1906e433249f3c13"}, "peaks": [[125.872498, 236.0], [141.870605, 42.0], [144.1017, 42.0], [171.070007, 448.0], [184.074997, 48.0], [185.082794, 107.0], [186.092606, 999.0], [228.097595, 119.0], [228.1129, 80.0], [228.136307, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Val (delta mass: 99.068 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342667", "EXTRACTSCAN": "21128", "SCANS": "21128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0890000000-0371cc17e9b3ce69cd6c"}, "peaks": [[115.083702, 43.0], [115.092003, 14.0], [116.069702, 364.0], [125.066498, 22.0], [127.090698, 60.0], [129.1026, 485.0], [139.0802, 125.0], [141.097397, 79.0], [155.084396, 124.0], [160.838699, 34.0], [176.045807, 35.0], [228.023407, 120.0], [228.169693, 260.0], [242.074799, 82.0], [272.1604, 999.0], [284.162415, 67.0], [302.071686, 46.0], [302.167389, 23.0], [302.179688, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 27.9955 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342668", "EXTRACTSCAN": "21129", "SCANS": "21129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kgc-9200000000-ebf9aaaf9edcc9dc0ee9"}, "peaks": [[41.000999, 117.0], [42.8895, 50.0], [43.018501, 235.0], [44.9958, 355.0], [45.571701, 50.0], [50.015499, 50.0], [55.016701, 117.0], [57.032101, 176.0], [58.004101, 117.0], [58.836601, 50.0], [59.012402, 999.0], [59.144199, 50.0], [59.5448, 50.0], [59.818401, 50.0], [60.128601, 50.0], [61.1991, 50.0], [69.030701, 59.0], [71.011002, 584.0], [73.030197, 388.0], [79.016098, 50.0], [81.031403, 50.0], [83.010498, 117.0], [84.021301, 117.0], [84.219803, 50.0], [85.0252, 235.0], [85.998596, 426.0], [87.007698, 451.0], [88.2892, 50.0], [88.6408, 50.0], [88.781097, 50.0], [89.026199, 50.0], [95.012497, 235.0], [97.028603, 59.0], [99.004303, 117.0], [100.099403, 50.0], [101.022499, 957.0], [111.004097, 50.0], [113.025497, 117.0], [116.007698, 50.0], [129.020004, 50.0], [134.038803, 50.0], [155.035004, 50.0], [157.036301, 50.0], [159.037994, 50.0], [176.996902, 50.0], [221.155396, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 551.4898 Da; putative annotation: N/A; putative formula: C38H65NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "712.535000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:QCmix:scan:5081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342669", "EXTRACTSCAN": "21130", "SCANS": "21130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-9830030100-c7a8b804df38e64f4f12"}, "peaks": [[71.014, 826.0], [83.014503, 54.0], [85.029999, 96.0], [89.025101, 999.0], [95.014702, 48.0], [101.025398, 802.0], [106.392601, 49.0], [113.025803, 410.0], [119.035797, 429.0], [120.682999, 48.0], [125.024803, 48.0], [134.932602, 59.0], [143.034805, 96.0], [179.053696, 69.0], [225.222107, 417.0], [235.207108, 50.0], [242.057404, 42.0], [247.714005, 48.0], [253.216797, 54.0], [271.22821, 100.0], [278.250092, 93.0], [296.259186, 72.0], [532.476624, 459.0], [550.485901, 256.0], [614.986084, 51.0], [712.539185, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 42.0101 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342670", "EXTRACTSCAN": "21131", "SCANS": "21131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-5900000000-3e6fead2ce888f503840"}, "peaks": [[50.9618, 24.0], [57.534, 29.0], [59.009899, 28.0], [59.012501, 344.0], [60.255299, 21.0], [64.214699, 27.0], [65.4617, 26.0], [65.476799, 27.0], [66.033501, 27.0], [69.1064, 22.0], [71.012497, 271.0], [71.7882, 23.0], [72.007797, 231.0], [82.027901, 27.0], [84.007698, 37.0], [84.0439, 55.0], [85.028099, 46.0], [86.0233, 116.0], [87.165001, 30.0], [89.023003, 477.0], [96.043999, 105.0], [98.059799, 113.0], [100.039001, 44.0], [101.023003, 212.0], [102.300201, 28.0], [108.044098, 357.0], [113.022797, 122.0], [119.033897, 131.0], [119.2183, 23.0], [121.757202, 26.0], [124.039398, 36.0], [126.054802, 999.0], [128.070099, 50.0], [138.054901, 219.0], [147.331299, 26.0], [156.054504, 19.0], [156.065399, 931.0], [170.374405, 27.0], [181.915894, 24.0], [200.056107, 166.0], [214.071503, 153.0], [220.399399, 35.0], [408.507111, 34.0], [409.093903, 31.0], [424.146088, 39.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 384.1775 Da; putative annotation: N/A; putative formula: C24H24N4O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342671", "EXTRACTSCAN": "21132", "SCANS": "21132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-1920000000-c0b3f369274ac73632ff"}, "peaks": [[59.012501, 141.0], [71.012497, 81.0], [72.991501, 15.0], [73.028099, 60.0], [83.0121, 27.0], [85.027901, 26.0], [89.023003, 59.0], [95.012604, 17.0], [97.027702, 18.0], [101.023003, 59.0], [109.027802, 38.0], [109.999298, 20.0], [111.007401, 32.0], [113.022903, 42.0], [119.0336, 16.0], [121.028198, 146.0], [123.0075, 44.0], [125.023102, 22.0], [125.994598, 20.0], [127.001999, 32.0], [135.043793, 153.0], [136.986496, 29.0], [137.023193, 176.0], [137.994598, 30.0], [139.002502, 67.0], [139.038895, 23.0], [153.018295, 65.0], [153.054596, 329.0], [155.033905, 17.0], [166.997498, 29.0], [169.013, 26.0], [179.033905, 27.0], [181.013199, 166.0], [182.020996, 159.0], [183.028793, 141.0], [196.036896, 70.0], [197.044693, 999.0], [198.048004, 23.0], [211.060196, 123.0], [224.031403, 56.0], [225.039307, 52.0], [239.055603, 434.0], [269.066406, 48.0], [271.046997, 19.0], [285.035187, 47.0], [285.06311, 30.0], [299.076691, 75.0], [493.170807, 56.0], [507.185913, 105.0], [581.222412, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 274.121 Da; putative annotation: N/A; putative formula: C9H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_099:scan:3665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342672", "EXTRACTSCAN": "21133", "SCANS": "21133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9700000000-2782e258206415fd0347"}, "peaks": [[57.033501, 584.0], [57.512901, 197.0], [59.012699, 999.0], [65.830299, 166.0], [68.877403, 154.0], [71.013496, 203.0], [72.991898, 179.0], [73.028297, 352.0], [83.048897, 414.0], [85.029297, 175.0], [87.007301, 312.0], [97.028099, 251.0], [109.064598, 343.0], [111.044197, 317.0], [113.021896, 267.0], [115.038498, 227.0], [116.926102, 186.0], [123.044098, 240.0], [123.081001, 199.0], [125.059799, 217.0], [125.095901, 176.0], [135.0802, 222.0], [137.095398, 161.0], [151.0737, 235.0], [178.287704, 186.0], [179.105499, 243.0], [194.410202, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 688.3831 Da; putative annotation: N/A; putative formula: C31H56N6O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:2259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342673", "EXTRACTSCAN": "21134", "SCANS": "21134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5609000020-a85447ab4ea8f0f5c6e8"}, "peaks": [[68.895103, 82.0], [71.012901, 180.0], [72.992203, 255.0], [85.028603, 315.0], [87.008202, 118.0], [89.023399, 97.0], [91.605904, 93.0], [99.007698, 98.0], [103.002502, 142.0], [113.023804, 548.0], [126.389099, 89.0], [126.622101, 92.0], [129.914795, 91.0], [139.070908, 92.0], [146.800201, 92.0], [157.0298, 99.0], [193.035095, 306.0], [270.232391, 94.0], [303.370789, 999.0], [328.028412, 90.0], [351.057007, 770.0], [376.823792, 88.0], [388.671387, 88.0], [538.479797, 95.0], [715.087402, 96.0], [844.36322, 102.0], [871.208984, 107.0], [881.41571, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 326.2616 Da; putative annotation: N/A; putative formula: C16H34N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096895_n:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342674", "EXTRACTSCAN": "21135", "SCANS": "21135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9412020000-ca61ce5f4d8ae542359f"}, "peaks": [[59.012299, 564.0], [71.012398, 417.0], [72.991302, 316.0], [79.955803, 426.0], [85.442802, 275.0], [88.805901, 257.0], [89.023003, 890.0], [101.023003, 650.0], [102.955101, 336.0], [119.033699, 456.0], [213.074799, 297.0], [293.085205, 273.0], [311.167786, 708.0], [325.257385, 285.0], [505.322693, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 314.1724 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:2256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342675", "EXTRACTSCAN": "21136", "SCANS": "21136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08n9-9503200000-1bc618cefacee958e160"}, "peaks": [[57.033901, 52.0], [59.013199, 699.0], [59.199001, 25.0], [69.3843, 34.0], [71.013298, 618.0], [72.992599, 51.0], [73.029099, 210.0], [83.013397, 101.0], [85.029099, 316.0], [89.0242, 58.0], [92.068199, 35.0], [95.013702, 85.0], [99.008598, 88.0], [101.0243, 551.0], [111.475502, 39.0], [113.0243, 300.0], [126.017899, 36.0], [131.034698, 181.0], [147.025803, 31.0], [152.425003, 32.0], [159.028793, 40.0], [161.045807, 160.0], [297.395508, 36.0], [331.175812, 999.0], [386.1185, 35.0], [463.218414, 753.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 58.0048 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342676", "EXTRACTSCAN": "21137", "SCANS": "21137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9150000000-a5d10ad0cfc03bb88618"}, "peaks": [[53.049, 65.0], [59.012501, 493.0], [71.012398, 244.0], [75.007301, 658.0], [78.957603, 233.0], [79.9562, 69.0], [80.963799, 96.0], [86.5681, 68.0], [87.007301, 87.0], [89.023598, 84.0], [101.0233, 115.0], [125.022797, 145.0], [184.457703, 71.0], [187.768997, 68.0], [206.321793, 73.0], [237.006302, 84.0], [237.039398, 133.0], [237.060806, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 307.7025 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.738000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-6-Neg_01_5818:scan:4049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342677", "EXTRACTSCAN": "21138", "SCANS": "21138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1709100000-ff3c7766f9119007b747"}, "peaks": [[95.013702, 62.0], [99.044296, 382.0], [100.013702, 28.0], [101.0243, 441.0], [102.028, 68.0], [103.004303, 81.0], [103.026901, 45.0], [103.039597, 35.0], [104.030197, 31.0], [105.010803, 37.0], [109.068703, 37.0], [112.985603, 26.0], [113.024002, 223.0], [115.029503, 32.0], [119.034203, 26.0], [123.043404, 45.0], [125.022797, 43.0], [131.035797, 95.0], [133.0159, 43.0], [171.397003, 30.0], [175.025604, 85.0], [193.034897, 382.0], [193.212402, 26.0], [194.040802, 35.0], [206.072495, 55.0], [258.157104, 40.0], [263.179901, 26.0], [305.196899, 26.0], [306.187592, 26.0], [307.096893, 27.0], [330.158203, 35.0], [339.183594, 100.0], [339.681305, 47.0], [345.15921, 47.0], [346.169708, 999.0], [346.673004, 381.0], [347.024689, 31.0], [347.173187, 189.0], [347.681, 35.0], [347.970703, 25.0], [362.940491, 66.0], [391.302795, 32.0], [392.306488, 67.0], [393.315002, 92.0], [400.285889, 31.0], [452.259186, 37.0], [453.160309, 29.0], [455.31781, 97.0], [456.319305, 91.0], [499.222504, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 178.0996 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342678", "EXTRACTSCAN": "21139", "SCANS": "21139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9821100000-528e748fa959f292117e"}, "peaks": [[57.0336, 262.0], [59.012798, 465.0], [69.033699, 189.0], [71.013, 285.0], [72.992302, 685.0], [73.028503, 607.0], [75.007896, 445.0], [83.012901, 134.0], [85.028397, 421.0], [87.007698, 512.0], [87.044098, 200.0], [95.049301, 191.0], [97.028702, 305.0], [99.007896, 196.0], [99.044296, 315.0], [101.023499, 221.0], [107.0494, 157.0], [109.028702, 182.0], [109.065201, 186.0], [111.0439, 186.0], [113.023598, 175.0], [113.0597, 149.0], [123.044296, 206.0], [125.023903, 201.0], [125.060204, 175.0], [127.039398, 217.0], [129.054199, 146.0], [135.080704, 224.0], [137.060501, 199.0], [139.0392, 168.0], [141.054901, 163.0], [149.060104, 219.0], [151.076004, 233.0], [153.054901, 175.0], [163.076294, 269.0], [165.055603, 144.0], [177.091995, 228.0], [179.071899, 160.0], [189.091507, 135.0], [191.071396, 158.0], [191.107605, 184.0], [218.837097, 807.0], [219.102905, 200.0], [231.102997, 132.0], [233.117599, 168.0], [303.135406, 166.0], [337.132111, 158.0], [383.135101, 149.0], [397.150208, 151.0], [415.155914, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 553.5052 Da; putative annotation: N/A; putative formula: C38H67NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.551000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_CSHneg_Sa_11:scan:3202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342679", "EXTRACTSCAN": "21140", "SCANS": "21140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il0-7920060500-e093afba53c2a0849ed3"}, "peaks": [[71.012299, 542.0], [79.393799, 21.0], [80.013802, 20.0], [85.027603, 80.0], [89.022697, 623.0], [101.022797, 600.0], [111.0093, 22.0], [113.022797, 316.0], [119.033401, 362.0], [143.033707, 40.0], [149.043594, 32.0], [149.619095, 20.0], [161.044403, 35.0], [179.054306, 117.0], [201.227203, 34.0], [225.221207, 211.0], [237.219894, 33.0], [253.2164, 44.0], [271.225098, 37.0], [280.263702, 98.0], [296.25769, 37.0], [384.786713, 21.0], [393.5737, 21.0], [414.597687, 25.0], [534.486572, 749.0], [552.497925, 439.0], [655.229492, 21.0], [714.549805, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 379.1841 Da; putative annotation: N/A; putative formula: C16H29NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "572.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342680", "EXTRACTSCAN": "21141", "SCANS": "21141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-5923000000-4faa2101a2aeffad4a99"}, "peaks": [[59.012699, 510.0], [71.012802, 471.0], [72.992104, 710.0], [82.049202, 322.0], [89.023499, 446.0], [100.170197, 329.0], [104.572197, 318.0], [113.0233, 702.0], [128.034195, 858.0], [188.092606, 978.0], [193.035202, 999.0], [226.8414, 325.0], [245.689697, 291.0], [297.557587, 326.0], [331.949707, 282.0], [337.078888, 582.0], [340.491302, 281.0], [355.088989, 638.0], [494.479706, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 117.1505 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342681", "EXTRACTSCAN": "21142", "SCANS": "21142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mj-5392000000-fd33f7db88934e611a93"}, "peaks": [[53.473099, 54.0], [59.012901, 73.0], [65.022102, 55.0], [73.3265, 54.0], [74.023697, 562.0], [78.958, 503.0], [79.339203, 59.0], [88.039299, 317.0], [96.968597, 141.0], [104.034302, 116.0], [114.835999, 56.0], [118.049004, 61.0], [128.034195, 123.0], [130.085999, 78.0], [132.028793, 78.0], [134.046295, 168.0], [142.050201, 122.0], [159.079407, 55.0], [183.076401, 67.0], [195.113602, 92.0], [197.092804, 80.0], [201.1241, 55.0], [211.000595, 999.0], [214.108505, 129.0], [223.215393, 66.0], [240.135101, 132.0], [249.664795, 51.0], [258.102203, 215.0], [272.124786, 250.0], [284.125305, 226.0], [284.162415, 239.0], [298.14151, 495.0], [302.134796, 150.0], [316.152496, 155.0], [328.150299, 135.0], [346.059113, 63.0], [346.11499, 174.0], [346.1604, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 198.0687 Da; putative annotation: N/A; putative formula: C6H10N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342682", "EXTRACTSCAN": "21143", "SCANS": "21143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9830010000-8abb7fb386a6bd170b86"}, "peaks": [[52.716099, 213.0], [57.0336, 232.0], [59.012901, 561.0], [70.549896, 195.0], [71.013, 277.0], [72.991997, 697.0], [73.028397, 889.0], [75.007797, 436.0], [77.215797, 187.0], [81.033302, 230.0], [83.012901, 375.0], [83.049301, 323.0], [85.028397, 509.0], [87.007698, 659.0], [95.049301, 219.0], [97.028603, 523.0], [99.007698, 306.0], [99.044403, 309.0], [101.0233, 391.0], [109.028603, 231.0], [111.007698, 225.0], [111.043999, 355.0], [115.919701, 423.0], [116.927399, 947.0], [121.065102, 215.0], [123.044403, 327.0], [125.060097, 242.0], [125.872299, 293.0], [135.044403, 272.0], [137.059692, 326.0], [139.0392, 443.0], [151.039307, 220.0], [159.043793, 220.0], [160.8414, 662.0], [161.096893, 203.0], [162.838699, 323.0], [165.054306, 230.0], [187.075897, 300.0], [203.072296, 209.0], [215.072403, 240.0], [217.878296, 211.0], [220.626999, 726.0], [220.653397, 366.0], [229.086304, 221.0], [243.103302, 254.0], [269.116302, 191.0], [463.152588, 227.0], [507.151306, 232.0], [538.976685, 199.0], [539.182373, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one (delta mass: 82.2086 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta4b_12HRS_E_LIPID_002_NEG_24Mar16_Legolas_Mclass:scan:2746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342683", "EXTRACTSCAN": "21144", "SCANS": "21144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0019300000-920cf7dec7c53b487a76"}, "peaks": [[185.964203, 44.0], [211.029602, 56.0], [214.556595, 12.0], [233.306595, 54.0], [242.936798, 24.0], [248.702393, 17.0], [267.201691, 35.0], [269.390106, 48.0], [281.259399, 38.0], [293.317291, 101.0], [298.889404, 64.0], [301.161285, 36.0], [303.091888, 37.0], [305.076111, 20.0], [308.1875, 26.0], [321.3526, 28.0], [322.466614, 31.0], [323.351593, 45.0], [324.846802, 176.0], [328.215515, 58.0], [337.384491, 52.0], [338.019897, 35.0], [339.203003, 43.0], [341.178894, 538.0], [342.088898, 87.0], [344.197388, 94.0], [351.1763, 48.0], [355.135498, 27.0], [356.359314, 45.0], [362.794189, 221.0], [363.7901, 159.0], [364.509003, 23.0], [366.052002, 17.0], [369.11911, 76.0], [377.529785, 76.0], [379.370514, 559.0], [380.398102, 78.0], [382.716888, 166.0], [387.308685, 46.0], [396.298492, 100.0], [397.435486, 35.0], [404.286102, 19.0], [405.355103, 179.0], [412.063812, 78.0], [423.522797, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1-Methyl-1H-pyrazol-4-yl)-1H-benzimidazole (delta mass: 300.1198 Da; putative annotation: N/A; putative formula: C18H22P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B2:scan:3141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342684", "EXTRACTSCAN": "21145", "SCANS": "21145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900200000-8bcddc3ce4a4420b65ea"}, "peaks": [[55.245998, 18.0], [61.987, 56.0], [123.044098, 23.0], [181.050293, 22.0], [182.057602, 476.0], [191.033295, 11.0], [196.9944, 13.0], [197.065201, 15.0], [197.081207, 999.0], [198.084793, 42.0], [299.114288, 12.0], [497.205505, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2-naphthol (delta mass: 17.9585 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:4307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342685", "EXTRACTSCAN": "21146", "SCANS": "21146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0560-0900000000-73389b4df546622f098c"}, "peaks": [[59.013302, 16.0], [69.034302, 17.0], [85.029297, 14.0], [85.065804, 173.0], [87.008904, 19.0], [113.060799, 190.0], [113.079903, 23.0], [115.040001, 470.0], [129.056, 14.0], [129.075607, 24.0], [130.087204, 175.0], [131.034897, 13.0], [131.071793, 37.0], [131.091202, 921.0], [132.066895, 16.0], [156.067398, 11.0], [157.051102, 38.0], [157.070099, 999.0], [175.061798, 333.0], [175.080902, 445.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 180.063 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-47_NEG:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342686", "EXTRACTSCAN": "21147", "SCANS": "21147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0797300000-6105ae45bf875591edb2"}, "peaks": [[112.5019, 66.0], [112.8601, 61.0], [113.025497, 116.0], [143.034897, 153.0], [149.433395, 74.0], [157.364899, 58.0], [161.046005, 445.0], [167.092407, 64.0], [179.057205, 976.0], [198.368393, 73.0], [206.268204, 116.0], [221.066498, 495.0], [231.617401, 65.0], [232.6008, 71.0], [259.022003, 643.0], [261.595886, 67.0], [275.371002, 77.0], [277.031494, 999.0], [323.103485, 127.0], [341.10849, 844.0], [341.181702, 151.0], [349.053314, 122.0], [377.116608, 114.0], [379.065186, 481.0], [395.166199, 159.0], [420.824585, 133.0], [421.072998, 454.0], [421.183899, 450.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 101.0355 Da; putative annotation: N/A; putative formula: CH3N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:2485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342687", "EXTRACTSCAN": "21148", "SCANS": "21148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-4900000000-98a999beb8f4966044e3"}, "peaks": [[59.014702, 53.0], [61.986698, 124.0], [64.005699, 53.0], [65.013702, 62.0], [69.032204, 53.0], [71.011398, 62.0], [72.988602, 53.0], [77.034203, 124.0], [77.962097, 53.0], [81.961998, 53.0], [87.005798, 53.0], [91.048698, 53.0], [91.744698, 53.0], [92.022202, 554.0], [93.028, 62.0], [96.040901, 53.0], [98.024803, 53.0], [107.015999, 62.0], [108.042, 62.0], [111.050003, 53.0], [113.029999, 53.0], [118.069504, 53.0], [120.049202, 62.0], [122.0532, 62.0], [130.064896, 53.0], [131.028397, 62.0], [133.017807, 62.0], [135.027206, 999.0], [135.234604, 53.0], [135.339294, 53.0], [137.008804, 53.0], [144.047195, 53.0], [146.054703, 62.0], [147.034607, 62.0], [148.035004, 62.0], [149.0336, 62.0], [150.050995, 62.0], [156.0298, 53.0], [159.031998, 53.0], [164.044098, 53.0], [172.048798, 53.0], [174.023193, 62.0], [176.064804, 53.0], [177.091995, 124.0], [190.012802, 53.0], [192.060196, 124.0], [193.041199, 53.0], [199.018906, 53.0], [200.065201, 53.0], [209.043503, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 35.9755 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:56:scan:96", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342688", "EXTRACTSCAN": "21149", "SCANS": "21149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2900000000-13a69ba5218340fbe88c"}, "peaks": [[71.014099, 435.0], [72.993301, 103.0], [73.029999, 50.0], [74.287201, 48.0], [81.035202, 55.0], [82.030403, 119.0], [83.014503, 79.0], [83.050598, 63.0], [85.029999, 240.0], [87.009399, 61.0], [89.024902, 73.0], [95.014702, 113.0], [96.010498, 65.0], [98.025902, 104.0], [98.976196, 56.0], [99.010201, 62.0], [101.025703, 520.0], [108.046997, 65.0], [109.067398, 77.0], [111.0466, 85.0], [113.025902, 405.0], [116.930099, 95.0], [123.046204, 62.0], [123.834999, 64.0], [125.025002, 488.0], [125.044601, 101.0], [125.061401, 63.0], [125.072304, 103.0], [135.045593, 133.0], [137.024902, 88.0], [139.040298, 97.0], [140.012497, 59.0], [151.039902, 73.0], [151.060501, 507.0], [153.055206, 297.0], [153.066605, 215.0], [153.091599, 103.0], [153.102997, 113.0], [155.034103, 92.0], [160.840897, 485.0], [161.045197, 233.0], [162.838196, 999.0], [197.021393, 243.0], [197.044403, 516.0], [197.059494, 81.0], [197.080093, 139.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 282.1096 Da; putative annotation: N/A; putative formula: C14H18O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342689", "EXTRACTSCAN": "21150", "SCANS": "21150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-1930000000-99c712a8ec905bac7cb3"}, "peaks": [[59.012501, 101.0], [71.012398, 78.0], [72.9916, 64.0], [83.012299, 22.0], [85.028297, 30.0], [89.023102, 89.0], [101.023102, 71.0], [109.028099, 61.0], [111.007202, 24.0], [113.023201, 41.0], [119.033401, 29.0], [119.048798, 87.0], [121.028198, 205.0], [123.007401, 25.0], [123.044197, 36.0], [127.002296, 22.0], [135.0439, 180.0], [137.023193, 94.0], [137.059402, 31.0], [138.031006, 24.0], [139.002701, 45.0], [139.038803, 58.0], [149.023407, 72.0], [153.018402, 77.0], [153.054596, 332.0], [161.023499, 31.0], [166.996704, 32.0], [168.005096, 28.0], [179.033905, 59.0], [181.013107, 97.0], [181.049301, 20.0], [182.020996, 95.0], [183.0289, 175.0], [196.036804, 44.0], [197.044693, 999.0], [198.048004, 32.0], [209.044998, 24.0], [210.016403, 19.0], [211.060196, 51.0], [224.032303, 40.0], [225.039398, 186.0], [239.055695, 247.0], [253.049606, 53.0], [255.067902, 67.0], [263.034485, 25.0], [269.066803, 19.0], [281.044891, 205.0], [285.061615, 247.0], [299.081604, 31.0], [479.15741, 132.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 126.0345 Da; putative annotation: N/A; putative formula: C5H7N2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_5_T10_NEG:scan:2774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342690", "EXTRACTSCAN": "21151", "SCANS": "21151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9630000000-95c88cb43b41797adc67"}, "peaks": [[59.012798, 212.0], [59.013199, 258.0], [59.013699, 228.0], [62.9744, 178.0], [62.974899, 192.0], [71.012199, 369.0], [71.012802, 707.0], [71.013397, 999.0], [71.013901, 821.0], [71.014503, 467.0], [73.028603, 226.0], [73.029198, 257.0], [73.0298, 208.0], [83.012604, 169.0], [83.013298, 233.0], [83.014, 243.0], [83.014702, 195.0], [85.028297, 207.0], [85.029099, 271.0], [85.0298, 247.0], [97.028397, 192.0], [97.029297, 216.0], [97.030197, 169.0], [98.957497, 176.0], [98.958504, 192.0], [101.023598, 230.0], [101.024498, 285.0], [101.025497, 234.0], [109.029297, 180.0], [113.023903, 260.0], [113.025002, 281.0], [113.0261, 209.0], [117.411903, 197.0], [117.413101, 174.0], [121.519997, 177.0], [125.0215, 302.0], [125.022797, 570.0], [125.024101, 780.0], [125.025497, 594.0], [125.026802, 315.0], [127.039497, 175.0], [127.040901, 174.0], [170.679504, 175.0], [245.785004, 183.0], [245.788605, 165.0], [287.066193, 235.0], [287.070801, 575.0], [287.0755, 750.0], [287.080109, 583.0], [287.084686, 329.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060\"\" (delta mass: 93.9728 Da; putative annotation: N/A; putative formula: CH2O3S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_65NEG:scan:2751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342691", "EXTRACTSCAN": "21152", "SCANS": "21152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2930000000-76999985fe47d07bfe9f"}, "peaks": [[50.276199, 65.0], [54.210602, 59.0], [57.531799, 63.0], [61.263802, 66.0], [67.6437, 64.0], [79.957397, 78.0], [84.936501, 62.0], [99.255997, 66.0], [106.490898, 71.0], [123.045799, 999.0], [134.656601, 61.0], [147.860703, 68.0], [151.040802, 298.0], [179.664093, 76.0], [183.067307, 146.0], [194.509399, 75.0], [198.873993, 63.0], [211.083099, 68.0], [222.800797, 72.0], [230.998306, 187.0], [263.024811, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1018.2798 Da; putative annotation: N/A; putative formula: C35H58N2O30S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1179.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B5:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342692", "EXTRACTSCAN": "21153", "SCANS": "21153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2u-6900001000-b58cb2672518948a12a3"}, "peaks": [[58.449799, 220.0], [71.014397, 798.0], [83.014397, 428.0], [85.0299, 625.0], [87.0093, 684.0], [89.025398, 336.0], [95.014397, 275.0], [97.0299, 235.0], [100.0411, 437.0], [101.025101, 762.0], [112.040901, 287.0], [113.0252, 999.0], [125.025299, 624.0], [128.036194, 254.0], [142.051498, 450.0], [143.035202, 515.0], [145.049698, 222.0], [154.050903, 426.0], [213.716797, 271.0], [262.096191, 286.0], [461.42569, 241.0], [652.217773, 236.0], [661.221619, 386.0], [1130.749878, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 1008.2982 Da; putative annotation: N/A; putative formula: C57H48N6O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_F_NEG:scan:165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342693", "EXTRACTSCAN": "21154", "SCANS": "21154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-6945031320-a46d194bab8a694dcbad"}, "peaks": [[59.014099, 102.0], [60.575199, 37.0], [61.681198, 25.0], [69.070099, 27.0], [71.014099, 286.0], [73.029999, 63.0], [78.5811, 33.0], [83.014198, 40.0], [85.0299, 61.0], [87.009399, 60.0], [89.024597, 364.0], [101.024803, 369.0], [113.024803, 293.0], [119.0354, 159.0], [125.025101, 143.0], [131.0354, 160.0], [143.035294, 162.0], [159.490799, 26.0], [161.046204, 330.0], [179.056793, 463.0], [203.055893, 29.0], [221.046402, 16.0], [221.067505, 755.0], [246.627808, 26.0], [263.078613, 189.0], [287.066986, 27.0], [305.088501, 39.0], [323.100494, 122.0], [341.110107, 119.0], [365.110687, 52.0], [383.120514, 999.0], [485.147186, 42.0], [503.166199, 70.0], [527.165222, 84.0], [545.174683, 623.0], [647.205505, 118.0], [665.220215, 100.0], [689.217529, 96.0], [707.227417, 737.0], [742.766418, 28.0], [809.249207, 45.0], [869.280823, 604.0], [1031.339722, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 226.0661 Da; putative annotation: N/A; putative formula: C13H11N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:4601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342694", "EXTRACTSCAN": "21155", "SCANS": "21155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2290100000-8955275199faed5409c7"}, "peaks": [[59.012402, 62.0], [64.204201, 24.0], [81.5485, 26.0], [83.009804, 348.0], [90.003304, 26.0], [95.314903, 24.0], [96.9674, 28.0], [97.9972, 30.0], [113.909401, 30.0], [120.012497, 25.0], [126.999802, 41.0], [149.020096, 224.0], [153.064804, 28.0], [165.051498, 33.0], [191.030304, 118.0], [198.936707, 32.0], [199.890793, 24.0], [203.080307, 155.0], [207.965897, 40.0], [208.062607, 52.0], [209.041306, 999.0], [209.062195, 41.0], [214.292892, 26.0], [225.0625, 341.0], [261.887512, 52.0], [289.968506, 28.0], [293.047485, 25.0], [307.066803, 43.0], [375.090302, 49.0], [435.112396, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 74.0371 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Sept_m17:scan:53", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342695", "EXTRACTSCAN": "21156", "SCANS": "21156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-7922000000-12257f1174e61716f7a8"}, "peaks": [[59.008598, 20.0], [78.954803, 999.0], [79.953102, 107.0], [87.005898, 23.0], [92.926201, 14.0], [94.9235, 17.0], [96.958702, 16.0], [96.968697, 421.0], [110.984299, 206.0], [124.0065, 819.0], [125.034698, 51.0], [128.034607, 22.0], [138.979202, 13.0], [140.011002, 48.0], [152.994995, 426.0], [153.998505, 14.0], [167.020294, 49.0], [171.005707, 62.0], [181.964706, 22.0], [185.0215, 63.0], [197.939301, 26.0], [209.022293, 13.0], [214.048203, 72.0], [241.011703, 207.0], [259.022308, 126.0], [273.0383, 53.0], [274.042511, 16.0], [333.059387, 484.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORMETANEPHRINE (delta mass: 63.9491 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:2484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342696", "EXTRACTSCAN": "21157", "SCANS": "21157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9810000000-544e65e0235165059689"}, "peaks": [[53.381699, 10.0], [71.1968, 12.0], [75.204399, 14.0], [75.4058, 13.0], [79.955902, 38.0], [81.951797, 218.0], [81.960197, 19.0], [87.742599, 12.0], [90.598, 13.0], [90.830002, 12.0], [90.872002, 12.0], [96.952103, 17.0], [96.958702, 999.0], [116.438103, 16.0], [135.095001, 11.0], [148.051895, 99.0], [149.042892, 22.0], [149.055206, 655.0], [149.067596, 15.0], [150.057602, 25.0], [151.059692, 59.0], [164.078796, 412.0], [166.083694, 36.0], [246.031799, 164.0], [246.073196, 108.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 18.0109 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342697", "EXTRACTSCAN": "21158", "SCANS": "21158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w5j-9500000000-53c44ee5e29558087fb0"}, "peaks": [[78.960701, 960.0], [83.012398, 370.0], [85.0298, 271.0], [89.024597, 512.0], [96.967697, 623.0], [97.026802, 334.0], [101.024101, 999.0], [105.014503, 185.0], [113.020599, 216.0], [161.052094, 57.0], [163.064301, 346.0], [181.0737, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Efavirenz (delta mass: 85.0549 Da; putative annotation: N/A; putative formula: C4H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_45NEG:scan:4535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342698", "EXTRACTSCAN": "21159", "SCANS": "21159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0129000000-66e5699f270cc572a785"}, "peaks": [[169.077805, 81.0], [181.065308, 47.0], [182.072998, 48.0], [230.040405, 28.0], [270.033295, 304.0], [314.023285, 999.0], [399.075806, 32.0], [399.1651, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 67.9489 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_c_10_TP7_1:scan:3394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342699", "EXTRACTSCAN": "21160", "SCANS": "21160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-ca54e33a18ae65b137af"}, "peaks": [[50.281799, 11.0], [65.123596, 11.0], [72.009102, 96.0], [83.281898, 13.0], [102.375298, 11.0], [147.045105, 347.0], [149.051193, 21.0], [164.048706, 17.0], [164.071793, 999.0], [164.973206, 14.0], [165.075195, 23.0], [166.077499, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 603.5246 Da; putative annotation: N/A; putative formula: C39H65N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "862.547000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:11882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342700", "EXTRACTSCAN": "21161", "SCANS": "21161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-2190000010-fc76150856af1a712cc8"}, "peaks": [[70.310204, 11.0], [71.012199, 13.0], [78.957397, 803.0], [80.776802, 11.0], [95.048203, 14.0], [96.958397, 84.0], [96.967903, 181.0], [110.983299, 14.0], [115.0382, 22.0], [131.918396, 10.0], [134.983597, 18.0], [137.059204, 13.0], [140.009598, 22.0], [152.994003, 512.0], [153.996994, 43.0], [174.531403, 11.0], [196.035599, 22.0], [219.064499, 30.0], [220.192596, 24.0], [222.999496, 211.0], [224.002502, 37.0], [241.010193, 875.0], [242.013794, 137.0], [255.230896, 33.0], [259.020599, 90.0], [279.230804, 867.0], [280.234192, 518.0], [280.269714, 15.0], [281.246399, 161.0], [282.248291, 27.0], [283.261993, 999.0], [284.265411, 524.0], [284.30191, 17.0], [285.267914, 15.0], [297.036194, 92.0], [298.04129, 16.0], [315.047394, 39.0], [327.228699, 14.0], [405.220306, 11.0], [415.220093, 15.0], [419.253601, 119.0], [420.256714, 71.0], [420.310211, 11.0], [459.916687, 12.0], [581.306091, 49.0], [582.310913, 54.0], [845.358215, 14.0], [861.544128, 26.0], [862.547974, 681.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 458.1036 Da; putative annotation: N/A; putative formula: C27H26O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-15-Neg_01_5829:scan:1852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342701", "EXTRACTSCAN": "21162", "SCANS": "21162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0649101000-213265caec9284bf6a08"}, "peaks": [[99.008698, 62.0], [101.019699, 120.0], [103.0028, 96.0], [113.024902, 317.0], [113.442101, 30.0], [139.002701, 66.0], [157.014008, 40.0], [159.029999, 58.0], [162.988602, 38.0], [175.023605, 86.0], [193.035995, 210.0], [197.004105, 63.0], [235.043198, 55.0], [241.121399, 41.0], [248.896805, 49.0], [249.060394, 68.0], [269.049286, 101.0], [275.097595, 49.0], [276.104401, 47.0], [276.533386, 35.0], [284.032288, 130.0], [285.035797, 40.0], [289.058105, 67.0], [298.597809, 30.0], [299.056213, 198.0], [300.06131, 67.0], [318.118011, 46.0], [335.119598, 50.0], [350.089386, 36.0], [351.055389, 999.0], [351.308807, 27.0], [351.574707, 35.0], [351.948395, 35.0], [352.05899, 137.0], [353.061401, 139.0], [357.112, 43.0], [358.691101, 30.0], [359.204987, 27.0], [412.972595, 34.0], [440.091003, 35.0], [483.116699, 37.0], [490.189514, 53.0], [497.851593, 49.0], [578.27417, 41.0], [601.260803, 67.0], [609.102112, 44.0], [621.15741, 98.0], [634.470825, 31.0], [643.083496, 53.0], [651.122192, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LNnT (delta mass: 547.5276 Da; putative annotation: N/A; putative formula: C35H69N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1253.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:5899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342702", "EXTRACTSCAN": "21163", "SCANS": "21163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-16da1735448891dc8c20"}, "peaks": [[85.028503, 186.0], [89.023697, 403.0], [95.0131, 123.0], [100.039597, 163.0], [101.023399, 512.0], [106.091698, 74.0], [113.023598, 999.0], [119.034103, 261.0], [124.085297, 79.0], [143.034393, 267.0], [154.049896, 183.0], [161.044907, 396.0], [179.055801, 183.0], [184.060898, 137.0], [192.4534, 83.0], [215.751801, 181.0], [219.526596, 78.0], [221.066101, 159.0], [225.755707, 72.0], [245.7341, 80.0], [305.038788, 230.0], [564.533997, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 66.0472 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_1:scan:427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342703", "EXTRACTSCAN": "21164", "SCANS": "21164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-9650000000-7d734359a6aa70aacac7"}, "peaks": [[57.033699, 240.0], [59.012901, 458.0], [67.512604, 185.0], [68.4496, 171.0], [71.012901, 999.0], [83.049202, 455.0], [85.028099, 200.0], [99.044403, 801.0], [109.057999, 187.0], [113.184898, 182.0], [121.0662, 178.0], [125.060303, 270.0], [137.096298, 287.0], [143.070801, 212.0], [155.107193, 304.0], [156.996094, 358.0], [165.091995, 447.0], [183.103104, 199.0], [200.986694, 545.0], [225.009293, 200.0], [225.029999, 233.0], [244.977097, 178.0], [245.010895, 233.0], [245.102493, 567.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 48.0211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_05283:scan:4433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342704", "EXTRACTSCAN": "21165", "SCANS": "21165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02di-0719000000-f2a0a58e70997941304b"}, "peaks": [[54.890701, 49.0], [78.0868, 42.0], [83.8703, 34.0], [89.684196, 37.0], [102.956802, 77.0], [111.875603, 37.0], [121.910004, 42.0], [123.192299, 39.0], [126.572304, 37.0], [135.134995, 38.0], [136.763794, 41.0], [137.060394, 40.0], [150.032104, 64.0], [151.0401, 109.0], [164.047806, 207.0], [165.055801, 783.0], [166.880997, 44.0], [179.071198, 72.0], [180.042694, 50.0], [190.063004, 38.0], [191.071701, 82.0], [194.049301, 49.0], [195.066406, 161.0], [207.614304, 46.0], [294.090698, 84.0], [297.07489, 42.0], [297.11319, 135.0], [312.100708, 632.0], [313.107391, 59.0], [313.143799, 44.0], [327.123901, 999.0], [331.118408, 42.0], [331.155487, 54.0], [375.075897, 80.0], [375.110504, 216.0], [375.145111, 165.0], [375.183197, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 627.562 Da; putative annotation: N/A; putative formula: C38H77NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "886.584000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_2_NEG_C18:scan:11624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342705", "EXTRACTSCAN": "21166", "SCANS": "21166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugl-2192000000-4962da1987a955d04033"}, "peaks": [[59.013802, 59.0], [59.652802, 20.0], [60.807201, 18.0], [69.469002, 18.0], [78.959, 718.0], [79.611198, 18.0], [96.969704, 175.0], [134.985703, 22.0], [152.996094, 489.0], [154.000107, 28.0], [160.590103, 18.0], [205.195007, 25.0], [223.001999, 204.0], [224.004196, 41.0], [240.983902, 30.0], [240.991806, 21.0], [241.012894, 999.0], [241.041504, 28.0], [242.016296, 160.0], [255.234604, 24.0], [259.023712, 102.0], [259.243713, 68.0], [260.026215, 22.0], [260.248505, 30.0], [265.256287, 22.0], [279.2341, 421.0], [281.249512, 147.0], [282.252411, 69.0], [283.265289, 918.0], [284.26889, 576.0], [297.039398, 89.0], [303.234314, 714.0], [304.237701, 420.0], [305.249512, 75.0], [306.253815, 29.0], [315.049408, 36.0], [401.248993, 30.0], [411.552002, 20.0], [419.258911, 136.0], [420.263489, 82.0], [581.315002, 47.0], [582.318909, 44.0], [661.950073, 20.0], [724.534424, 41.0], [783.813477, 20.0], [837.51593, 22.0], [852.212585, 26.0], [881.237976, 19.0], [886.556824, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[(4-Hydroxyanilino)methyl]-1-methyl-1H-indole-3-carbonitrile (delta mass: 488.1134 Da; putative annotation: N/A; putative formula: C16H28N2O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "764.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH4-0803-NEG:scan:760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342706", "EXTRACTSCAN": "21167", "SCANS": "21167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-0090000200-719838698be0d8c99cd3"}, "peaks": [[256.092194, 385.0], [274.099487, 309.0], [274.112701, 299.0], [275.107513, 100.0], [276.117004, 999.0], [764.219788, 166.0], [764.241272, 499.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 440.1432 Da; putative annotation: N/A; putative formula: C24H22N6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:3804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342707", "EXTRACTSCAN": "21168", "SCANS": "21168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0202001900-6175db1e3f6a3a1405d4"}, "peaks": [[59.012402, 165.0], [71.016403, 90.0], [101.025703, 233.0], [131.082199, 164.0], [143.034805, 43.0], [161.048706, 136.0], [179.057495, 478.0], [302.115997, 124.0], [341.105194, 726.0], [665.220215, 553.0], [761.245972, 887.0], [761.267883, 296.0], [761.591187, 197.0], [772.338684, 199.0], [781.387878, 999.0], [781.419312, 699.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 651.4273 Da; putative annotation: N/A; putative formula: C35H61N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "910.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC27_MSMS_850_950:scan:3039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342708", "EXTRACTSCAN": "21169", "SCANS": "21169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-5192000005-42f6d8c690f2c599fb00"}, "peaks": [[68.995102, 11.0], [78.958504, 999.0], [90.012901, 13.0], [96.969398, 168.0], [112.986, 56.0], [122.929199, 11.0], [152.995804, 283.0], [174.198196, 14.0], [201.357895, 12.0], [223.001694, 127.0], [241.012207, 610.0], [242.016205, 54.0], [259.023987, 52.0], [281.248688, 822.0], [282.252197, 120.0], [285.2612, 47.0], [297.037201, 25.0], [301.21759, 96.0], [315.049011, 20.0], [329.248688, 405.0], [330.252899, 87.0], [417.241394, 125.0], [418.249603, 16.0], [422.268188, 18.0], [434.752014, 20.0], [465.241913, 23.0], [579.296387, 136.0], [580.299072, 15.0], [597.307617, 22.0], [706.487427, 83.0], [707.495728, 19.0], [909.552002, 624.0], [910.555176, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 219.0474 Da; putative annotation: N/A; putative formula: C18H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P24:scan:5244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342709", "EXTRACTSCAN": "21170", "SCANS": "21170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0709000000-a62be893f79ddfdc44d0"}, "peaks": [[119.0364, 877.0], [130.521103, 95.0], [142.473999, 95.0], [149.0383, 999.0], [150.052704, 867.0], [151.168106, 95.0], [179.054703, 936.0], [300.970093, 724.0], [341.094513, 893.0], [341.106201, 550.0], [341.109192, 714.0], [341.109192, 761.0], [341.479004, 95.0], [342.110687, 724.0], [386.194885, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Bis(3-methoxyphenyl)-1H-pyrazole (delta mass: 16.024 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342710", "EXTRACTSCAN": "21171", "SCANS": "21171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-747126f7820f1dc7b0e5"}, "peaks": [[264.072113, 19.0], [264.076111, 68.0], [264.0802, 173.0], [264.08429, 287.0], [264.088287, 340.0], [264.092407, 246.0], [264.096497, 136.0], [264.100586, 42.0], [265.0802, 21.0], [265.08429, 46.0], [265.088409, 73.0], [265.092499, 78.0], [265.096588, 52.0], [265.100708, 27.0], [279.086395, 24.0], [279.09079, 30.0], [279.095215, 84.0], [279.099701, 290.0], [279.104095, 617.0], [279.10849, 968.0], [279.112915, 999.0], [279.117401, 656.0], [279.121796, 326.0], [279.12619, 93.0], [279.130615, 29.0], [279.13501, 23.0], [280.09729, 21.0], [280.101807, 75.0], [280.106201, 187.0], [280.110687, 309.0], [280.115112, 361.0], [280.119598, 258.0], [280.123993, 142.0], [280.128387, 44.0], [281.113708, 20.0], [281.118195, 21.0], [294.118195, 29.0], [294.122986, 101.0], [294.127686, 205.0], [294.132507, 314.0], [294.137299, 308.0], [294.14209, 197.0], [294.146912, 94.0], [294.151611, 27.0], [295.125092, 35.0], [295.129913, 78.0], [295.134705, 124.0], [295.139496, 133.0], [295.144287, 90.0], [295.149109, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 152.0842 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S29_neg_2:scan:828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342711", "EXTRACTSCAN": "21172", "SCANS": "21172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9823000000-d52fbf1d90d1a177222a"}, "peaks": [[57.033699, 275.0], [59.012901, 757.0], [69.0336, 191.0], [71.012802, 410.0], [72.992203, 304.0], [73.028397, 598.0], [75.007797, 334.0], [78.984703, 164.0], [79.956398, 223.0], [80.964104, 656.0], [83.049103, 192.0], [85.028397, 430.0], [87.007599, 442.0], [87.044403, 179.0], [95.049202, 191.0], [97.028503, 300.0], [99.044197, 412.0], [101.023201, 255.0], [107.049599, 192.0], [109.029099, 213.0], [111.044098, 305.0], [113.023102, 219.0], [113.059601, 254.0], [121.065002, 230.0], [123.044296, 259.0], [125.059799, 423.0], [127.039299, 296.0], [129.428101, 188.0], [137.059998, 377.0], [139.075699, 263.0], [141.054901, 173.0], [147.044098, 165.0], [149.059204, 189.0], [151.075897, 243.0], [153.055893, 181.0], [153.091904, 233.0], [165.090302, 297.0], [167.070602, 164.0], [191.071106, 216.0], [191.106995, 216.0], [193.086304, 203.0], [207.101807, 270.0], [222.570801, 338.0], [235.061996, 220.0], [251.128204, 292.0], [269.105286, 255.0], [269.138306, 164.0], [315.055695, 476.0], [315.1008, 999.0], [315.147186, 968.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 234.0531 Da; putative annotation: N/A; putative formula: C12H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ140_neg_1:scan:1029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342712", "EXTRACTSCAN": "21173", "SCANS": "21173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9841200000-255292fa092f1538c3ae"}, "peaks": [[57.033699, 397.0], [59.012699, 655.0], [71.012901, 270.0], [72.992302, 676.0], [73.028503, 408.0], [75.008003, 237.0], [83.049004, 261.0], [85.028603, 379.0], [87.007797, 614.0], [87.043999, 244.0], [96.959099, 386.0], [97.028603, 226.0], [99.007896, 218.0], [99.044403, 206.0], [107.049301, 214.0], [109.064796, 194.0], [111.007797, 206.0], [111.044701, 281.0], [113.023697, 228.0], [115.039101, 217.0], [123.044403, 249.0], [125.023598, 239.0], [125.060204, 233.0], [127.038399, 207.0], [139.075806, 209.0], [141.054993, 177.0], [143.034103, 225.0], [149.097107, 180.0], [151.076004, 281.0], [153.055801, 238.0], [161.096603, 261.0], [175.112, 314.0], [177.128296, 185.0], [191.107803, 346.0], [203.107697, 182.0], [203.144501, 195.0], [217.0867, 247.0], [219.057297, 542.0], [219.082901, 362.0], [219.101807, 213.0], [233.154297, 261.0], [259.135101, 239.0], [277.144409, 259.0], [303.133087, 187.0], [321.131409, 251.0], [365.162506, 241.0], [409.109406, 190.0], [435.126099, 178.0], [453.140594, 305.0], [471.158691, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maclurin (delta mass: 164.0109 Da; putative annotation: N/A; putative formula: C8H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36LM_BESC-351-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run23:scan:1809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342713", "EXTRACTSCAN": "21174", "SCANS": "21174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0960300000-913058d1c7471de4cb4f"}, "peaks": [[61.149799, 15.0], [65.002701, 21.0], [69.404198, 16.0], [69.557503, 12.0], [79.702904, 15.0], [81.399498, 12.0], [83.050003, 36.0], [107.013901, 71.0], [118.7341, 13.0], [123.044998, 32.0], [125.024399, 115.0], [129.370499, 13.0], [151.003693, 528.0], [156.536804, 17.0], [169.014404, 28.0], [178.998596, 999.0], [181.014893, 16.0], [217.051102, 18.0], [227.034698, 70.0], [243.029999, 236.0], [243.700806, 15.0], [244.037201, 44.0], [244.250198, 15.0], [245.0457, 175.0], [255.030396, 57.0], [263.000702, 25.0], [271.025696, 56.0], [272.032806, 47.0], [273.04071, 383.0], [299.020111, 243.0], [316.023499, 47.0], [319.644714, 16.0], [363.052094, 22.0], [365.180389, 17.0], [381.06131, 24.0], [397.057892, 18.0], [407.040588, 148.0], [425.052094, 445.0], [425.139008, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 371.1151 Da; putative annotation: N/A; putative formula: C15H21N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342714", "EXTRACTSCAN": "21175", "SCANS": "21175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ha0-3970020000-62b7a3d211a0d06a1b2c"}, "peaks": [[59.016998, 207.0], [87.010696, 84.0], [89.025703, 762.0], [113.021599, 429.0], [119.031799, 98.0], [143.036102, 161.0], [161.045502, 228.0], [165.020706, 173.0], [179.057999, 600.0], [180.057007, 723.0], [209.047699, 324.0], [221.066803, 999.0], [222.062897, 267.0], [263.071899, 328.0], [267.003601, 73.0], [504.163208, 756.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5_methoxy_indole_acetic_acid (delta mass: 39.0566 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:028_p19_0min_VC_UR_Claudia_r1_DDA_NEG:scan:715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342715", "EXTRACTSCAN": "21176", "SCANS": "21176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-4e77d6fb83c6887b4f55"}, "peaks": [[55.986401, 405.0], [55.989601, 601.0], [55.994499, 294.0], [55.998199, 410.0], [56.003101, 999.0], [56.005901, 433.0], [56.007999, 314.0], [56.012001, 481.0], [56.015499, 637.0], [56.017899, 584.0], [56.0215, 518.0], [56.0247, 552.0], [56.029598, 294.0], [56.032001, 357.0], [56.036598, 473.0], [56.045601, 450.0], [56.048698, 268.0], [56.051498, 408.0], [56.0583, 330.0], [56.063599, 437.0], [56.071098, 275.0], [56.075802, 400.0], [56.0881, 274.0], [71.9095, 313.0], [71.921799, 254.0], [71.929298, 572.0], [71.9422, 265.0], [71.947403, 453.0], [71.951302, 278.0], [71.960701, 342.0], [71.971298, 338.0], [71.987099, 311.0], [71.993103, 300.0], [71.999702, 260.0], [85.337502, 270.0], [85.344299, 468.0], [95.762199, 297.0], [95.785797, 321.0], [133.739395, 291.0], [133.783203, 268.0], [142.900497, 253.0], [181.123001, 499.0], [199.134003, 864.0], [199.762695, 279.0], [199.784805, 262.0], [199.842896, 330.0], [199.874298, 268.0], [199.905807, 464.0], [200.026703, 267.0], [225.112396, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 82.0023 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103LM_SKWA-24-3-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run87:scan:5417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342716", "EXTRACTSCAN": "21177", "SCANS": "21177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1200090000-f8874c3778c87db14325"}, "peaks": [[50.773998, 11.0], [59.013199, 39.0], [71.013397, 96.0], [85.029198, 21.0], [89.024101, 127.0], [97.299698, 16.0], [101.0243, 74.0], [112.227898, 16.0], [113.0243, 70.0], [119.034897, 53.0], [136.594101, 14.0], [141.016998, 22.0], [143.0354, 28.0], [153.017105, 85.0], [161.046295, 15.0], [165.016602, 33.0], [166.723602, 17.0], [173.658997, 14.0], [179.034393, 30.0], [179.056107, 29.0], [183.027405, 20.0], [197.794693, 15.0], [200.479004, 15.0], [207.027496, 34.0], [323.099304, 18.0], [345.080292, 32.0], [363.090515, 29.0], [503.161499, 493.0], [525.143188, 999.0], [585.167114, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 322.1628 Da; putative annotation: Yohimbic acid; putative formula: C20H22N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:4542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342717", "EXTRACTSCAN": "21178", "SCANS": "21178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-5509270000-f1f1bbfe46174d4dccb9"}, "peaks": [[52.717899, 10.0], [53.952, 15.0], [57.0341, 14.0], [57.246498, 44.0], [57.461102, 13.0], [59.013401, 43.0], [71.013802, 90.0], [72.992996, 30.0], [73.620102, 14.0], [75.008698, 171.0], [85.029503, 157.0], [87.008301, 18.0], [92.0625, 18.0], [92.285004, 13.0], [93.6633, 12.0], [95.013802, 18.0], [99.008499, 72.0], [101.024597, 42.0], [103.003403, 23.0], [113.0243, 333.0], [115.003304, 49.0], [117.018898, 24.0], [123.342796, 13.0], [129.019394, 36.0], [157.014008, 50.0], [162.291595, 15.0], [175.024704, 133.0], [185.217606, 14.0], [271.544189, 16.0], [336.788696, 15.0], [339.124298, 36.0], [339.165802, 999.0], [371.597595, 16.0], [381.174988, 75.0], [384.763794, 17.0], [453.198792, 122.0], [457.193512, 63.0], [471.209595, 26.0], [497.191711, 52.0], [515.19812, 964.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 147.0661 Da; putative annotation: N-Benzylglycine; putative formula: C9H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:3837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342718", "EXTRACTSCAN": "21179", "SCANS": "21179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4940000000-7dd74eced776a5e822b9"}, "peaks": [[59.012402, 271.0], [71.012199, 25.0], [72.991501, 473.0], [72.996201, 24.0], [73.027702, 38.0], [75.007004, 26.0], [78.957603, 56.0], [85.027802, 106.0], [91.053497, 19.0], [96.967796, 32.0], [97.028099, 21.0], [99.007698, 20.0], [101.022797, 62.0], [102.0, 22.0], [103.002098, 110.0], [112.038696, 23.0], [113.022697, 202.0], [114.054298, 28.0], [118.064499, 41.0], [124.005302, 19.0], [124.037498, 25.0], [127.0495, 79.0], [128.033401, 27.0], [131.033203, 54.0], [142.064896, 22.0], [144.079605, 50.0], [147.043304, 98.0], [149.0448, 69.0], [149.058594, 32.0], [151.024399, 186.0], [153.014801, 36.0], [164.069794, 999.0], [175.022705, 41.0], [176.985992, 26.0], [198.089706, 19.0], [198.938004, 21.0], [206.079895, 94.0], [225.048492, 25.0], [236.090698, 37.0], [243.878906, 59.0], [248.090897, 34.0], [258.144989, 24.0], [260.090698, 79.0], [261.888794, 91.0], [266.101501, 24.0], [278.100891, 26.0], [279.854492, 47.0], [283.066315, 496.0], [283.101807, 27.0], [340.107086, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 162.0539 Da; putative annotation: D-Glucose; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_29_HILICneg:scan:13094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342719", "EXTRACTSCAN": "21180", "SCANS": "21180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9402000000-aaeb310cf5ec9130e655"}, "peaks": [[59.014099, 999.0], [71.014099, 358.0], [89.024902, 829.0], [113.025101, 496.0], [179.054596, 363.0], [186.386307, 329.0], [342.113586, 677.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 162.052 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_65:scan:1440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342720", "EXTRACTSCAN": "21181", "SCANS": "21181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0300490000-10ba8466c345db0db122"}, "peaks": [[161.043503, 771.0], [162.875397, 211.0], [179.052094, 143.0], [179.056305, 577.0], [221.065201, 400.0], [431.053009, 687.0], [443.136902, 434.0], [485.155914, 788.0], [544.786316, 131.0], [545.164612, 346.0], [545.164612, 409.0], [545.164612, 468.0], [545.164612, 999.0], [546.17041, 700.0], [546.174072, 873.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 100.9517 Da; putative annotation: N/A; putative formula: CH-1N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2C:scan:2672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342721", "EXTRACTSCAN": "21182", "SCANS": "21182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-3900000000-096d03ad5d644519e90a"}, "peaks": [[51.165199, 212.0], [53.6036, 200.0], [54.061901, 225.0], [57.541599, 235.0], [68.867798, 214.0], [72.992599, 413.0], [79.998901, 195.0], [103.003197, 296.0], [104.179001, 215.0], [111.857002, 205.0], [112.458801, 203.0], [113.024101, 364.0], [131.034607, 255.0], [133.759903, 242.0], [159.074997, 250.0], [166.2556, 248.0], [173.461594, 769.0], [193.034805, 999.0], [222.298401, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1252.4958 Da; putative annotation: N/A; putative formula: C51H84N2O33)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1431.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_GC2_01_3029:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342722", "EXTRACTSCAN": "21183", "SCANS": "21183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1933000000-53e4f203f86de6b4feef"}, "peaks": [[71.014801, 155.0], [87.010498, 114.0], [89.025902, 342.0], [101.025002, 556.0], [109.029602, 245.0], [112.017403, 180.0], [113.023598, 916.0], [119.033203, 183.0], [124.0168, 97.0], [125.023102, 461.0], [127.039803, 518.0], [143.031204, 504.0], [145.050003, 244.0], [149.042099, 151.0], [157.061096, 97.0], [161.042801, 227.0], [163.060104, 999.0], [205.073807, 778.0], [229.0728, 168.0], [247.089798, 239.0], [259.087006, 97.0], [273.095215, 167.0], [289.089691, 428.0], [331.104889, 457.0], [331.683594, 120.0], [349.114288, 258.0], [373.11911, 138.0], [529.262329, 278.0], [553.255981, 116.0], [571.284302, 109.0], [699.328003, 313.0], [717.330627, 211.0], [759.34668, 171.0], [801.352295, 148.0], [843.388611, 107.0], [1053.447876, 102.0], [1071.450684, 116.0], [1114.47998, 100.0], [1181.476929, 132.0], [1199.4823, 96.0], [1223.502197, 174.0], [1241.510864, 95.0], [1266.501465, 99.0], [1283.529785, 103.0], [1325.537964, 156.0], [1326.530151, 117.0], [1343.54834, 135.0], [1385.530396, 413.0], [1386.547852, 191.0], [1387.569214, 157.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P28_NEG:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342723", "EXTRACTSCAN": "21184", "SCANS": "21184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-9430000000-31e8e5a7ee93f2e8f2e0"}, "peaks": [[51.342602, 174.0], [58.108799, 198.0], [59.012501, 554.0], [60.961498, 180.0], [69.033302, 602.0], [71.012604, 523.0], [71.339401, 410.0], [72.9916, 394.0], [73.028297, 252.0], [81.033401, 317.0], [83.012398, 234.0], [83.048897, 198.0], [85.028099, 661.0], [87.007004, 198.0], [95.049004, 201.0], [97.028503, 966.0], [97.064697, 374.0], [99.007698, 384.0], [99.0439, 571.0], [99.9244, 259.0], [101.023201, 207.0], [103.918701, 195.0], [115.038803, 398.0], [123.0438, 331.0], [137.046997, 203.0], [141.018204, 649.0], [141.054306, 523.0], [159.0289, 267.0], [159.065094, 232.0], [168.299393, 186.0], [178.009796, 199.0], [185.045105, 410.0], [194.397507, 194.0], [201.678696, 219.0], [203.019302, 788.0], [203.055405, 834.0], [203.073593, 245.0], [203.090698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 244.0006 Da; putative annotation: N/A; putative formula: C12H4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:7256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342724", "EXTRACTSCAN": "21185", "SCANS": "21185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-4963000000-b8caeceaa0be1111cfcf"}, "peaks": [[59.013199, 727.0], [71.013298, 530.0], [73.0289, 146.0], [85.029099, 128.0], [89.024101, 994.0], [101.0243, 999.0], [101.0606, 86.0], [113.024399, 350.0], [119.035004, 331.0], [123.008797, 161.0], [125.024399, 361.0], [131.034805, 93.0], [131.071304, 99.0], [153.019501, 142.0], [161.024597, 213.0], [161.045502, 185.0], [163.039703, 87.0], [169.014099, 550.0], [170.017593, 83.0], [177.055496, 533.0], [179.034897, 123.0], [179.056198, 215.0], [189.019302, 250.0], [190.027206, 172.0], [191.035202, 228.0], [203.034805, 156.0], [204.042801, 141.0], [205.014297, 100.0], [205.050507, 213.0], [207.029602, 92.0], [221.045502, 193.0], [231.029907, 230.0], [233.008804, 291.0], [235.025406, 81.0], [247.024506, 222.0], [248.029205, 86.0], [249.040695, 418.0], [259.025391, 89.0], [259.651703, 77.0], [259.996185, 326.0], [261.003815, 614.0], [262.007385, 102.0], [275.019592, 232.0], [293.029694, 259.0], [300.99881, 164.0], [335.04071, 706.0], [336.044586, 180.0], [365.049805, 87.0], [395.061615, 631.0], [396.064514, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 778.2777 Da; putative annotation: N/A; putative formula: C48H42O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342725", "EXTRACTSCAN": "21186", "SCANS": "21186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9622430100-a0910537eb7b9197a6d9"}, "peaks": [[71.012802, 180.0], [84.813797, 39.0], [85.028603, 80.0], [87.0075, 46.0], [89.023399, 999.0], [89.028, 25.0], [90.725998, 47.0], [97.126099, 37.0], [101.023399, 89.0], [113.023598, 448.0], [128.033905, 87.0], [131.033798, 205.0], [134.833496, 40.0], [149.044495, 135.0], [177.076508, 48.0], [217.986404, 35.0], [245.066498, 160.0], [263.077698, 52.0], [291.108307, 105.0], [309.118713, 420.0], [313.717285, 36.0], [405.140289, 135.0], [423.150787, 205.0], [441.162109, 333.0], [555.187805, 63.0], [573.203918, 514.0], [705.244873, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 86.0636 Da; putative annotation: N/A; putative formula: C5H11O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342726", "EXTRACTSCAN": "21187", "SCANS": "21187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-8960000000-8c84407fee8db3eba1b3"}, "peaks": [[55.017899, 20.0], [57.0336, 43.0], [59.012699, 107.0], [65.7771, 15.0], [71.012802, 69.0], [73.028297, 16.0], [75.007797, 67.0], [85.028503, 272.0], [86.998901, 14.0], [87.007797, 921.0], [87.012497, 12.0], [89.023399, 51.0], [97.028503, 21.0], [99.019096, 43.0], [101.023399, 107.0], [101.234398, 10.0], [101.724503, 10.0], [111.007896, 19.0], [111.018997, 26.0], [113.024399, 22.0], [113.034599, 179.0], [119.049301, 65.0], [120.639999, 11.0], [129.018402, 574.0], [129.054703, 32.0], [131.034103, 26.0], [131.070694, 11.0], [133.050003, 77.0], [159.029099, 269.0], [169.086197, 66.0], [177.039993, 175.0], [183.113602, 10.0], [187.097702, 12.0], [217.072006, 18.0], [219.077499, 229.0], [219.113602, 11.0], [226.816299, 10.0], [263.049896, 16.0], [263.060211, 17.0], [263.113892, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 921.0083 Da; putative annotation: N/A; putative formula: C43H27N3O9S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1130.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_GA10_01_8458:scan:359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342727", "EXTRACTSCAN": "21188", "SCANS": "21188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0690000000-044e67943623f29dcf72"}, "peaks": [[121.067596, 18.0], [123.045799, 45.0], [147.042099, 13.0], [149.020203, 16.0], [162.998901, 11.0], [165.053604, 249.0], [191.0354, 358.0], [192.041595, 38.0], [206.998596, 19.0], [209.045105, 999.0], [210.047806, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 302.1134 Da; putative annotation: N/A; putative formula: C17H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F8_Hand_swab_post_Cucumber:scan:698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342728", "EXTRACTSCAN": "21189", "SCANS": "21189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-7313900000-42d8a137d6d62d6410b1"}, "peaks": [[50.664299, 15.0], [55.412201, 16.0], [59.013199, 428.0], [63.166, 20.0], [71.0131, 307.0], [83.013496, 17.0], [83.7276, 18.0], [85.029602, 78.0], [89.024101, 304.0], [101.0243, 255.0], [113.024498, 154.0], [119.034897, 79.0], [126.987099, 18.0], [129.558197, 25.0], [145.224594, 21.0], [153.367096, 20.0], [153.639496, 18.0], [219.713898, 21.0], [219.982895, 20.0], [267.100891, 79.0], [271.065704, 83.0], [278.539886, 22.0], [285.113892, 43.0], [286.084503, 66.0], [301.106995, 213.0], [303.119904, 426.0], [411.930389, 22.0], [443.190613, 999.0], [443.253998, 34.0], [465.171692, 481.0], [509.167908, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 88.0556 Da; putative annotation: N/A; putative formula: C3H9N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342729", "EXTRACTSCAN": "21190", "SCANS": "21190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9100000000-b8ecfaffc36840bf93ea"}, "peaks": [[58.004799, 113.0], [58.005299, 155.0], [58.005699, 130.0], [59.012501, 186.0], [59.013, 313.0], [59.013401, 384.0], [59.013802, 282.0], [59.014198, 154.0], [71.012199, 126.0], [71.012802, 241.0], [71.013397, 346.0], [71.013901, 299.0], [71.014503, 179.0], [72.991402, 168.0], [72.991997, 336.0], [72.992599, 508.0], [72.993202, 482.0], [72.993797, 300.0], [72.9944, 132.0], [75.006897, 103.0], [75.007599, 222.0], [75.008202, 350.0], [75.008797, 360.0], [75.009399, 234.0], [75.010002, 112.0], [85.028297, 135.0], [85.028999, 211.0], [85.0298, 206.0], [85.030502, 130.0], [87.008301, 125.0], [87.009003, 128.0], [89.023102, 234.0], [89.023903, 378.0], [89.024696, 414.0], [89.025497, 281.0], [89.026299, 144.0], [91.037804, 228.0], [91.038597, 538.0], [91.039497, 877.0], [91.040298, 999.0], [91.0411, 699.0], [91.041901, 371.0], [103.002296, 131.0], [103.003304, 196.0], [103.004204, 183.0], [103.005203, 112.0], [177.072998, 149.0], [177.075195, 237.0], [177.077499, 238.0], [177.079697, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305197 Harmol (delta mass: 120.0165 Da; putative annotation: N/A; putative formula: C4H9PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095600:RiPP_DTT_F2_neg:scan:1756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342730", "EXTRACTSCAN": "21191", "SCANS": "21191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-7c8fa92b6ae353efdcd9"}, "peaks": [[112.984703, 20.0], [139.992996, 201.0], [196.056198, 26.0], [196.916199, 19.0], [197.063599, 999.0], [197.204498, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 46.0863 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_34_40_Pool_Ascentis_neg-Pool:scan:393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342731", "EXTRACTSCAN": "21192", "SCANS": "21192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0219000000-41ad2fe4256225438c3f"}, "peaks": [[183.011902, 272.0], [183.025208, 58.0], [297.25119, 223.0], [325.182495, 999.0], [371.214111, 111.0], [371.241211, 111.0], [371.281799, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 67.9761 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098480_n:scan:592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342732", "EXTRACTSCAN": "21193", "SCANS": "21193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9311000000-9da6f9bb648ee3d954aa"}, "peaks": [[50.808601, 226.0], [53.323101, 234.0], [55.522999, 224.0], [57.744801, 232.0], [59.012402, 999.0], [66.971802, 249.0], [71.012398, 494.0], [71.201401, 231.0], [73.7575, 239.0], [89.022903, 378.0], [101.023201, 383.0], [119.033401, 394.0], [129.532104, 249.0], [189.248199, 258.0], [260.106201, 471.0], [319.120789, 426.0], [431.171509, 296.0], [543.170776, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 84.9777 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:2195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342733", "EXTRACTSCAN": "21194", "SCANS": "21194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-9530000000-b87a89d6e2eb8ff5ed96"}, "peaks": [[59.009499, 31.0], [59.012501, 553.0], [61.987, 999.0], [71.012497, 165.0], [72.991798, 34.0], [73.028297, 65.0], [75.007698, 26.0], [78.957802, 47.0], [83.012497, 47.0], [85.028297, 106.0], [96.958801, 497.0], [98.954697, 212.0], [98.962997, 42.0], [99.007599, 31.0], [101.023102, 225.0], [101.029297, 24.0], [111.007698, 22.0], [113.023201, 80.0], [118.940804, 142.0], [118.964798, 102.0], [128.034195, 44.0], [128.986603, 23.0], [129.018494, 28.0], [131.454102, 21.0], [143.990707, 96.0], [146.960007, 28.0], [152.916794, 33.0], [156.980896, 72.0], [161.044601, 35.0], [175.061203, 21.0], [176.929199, 29.0], [178.925995, 58.0], [182.9366, 31.0], [184.976501, 53.0], [191.055206, 38.0], [193.071198, 404.0], [194.075195, 25.0], [195.051102, 36.0], [214.913895, 105.0], [219.968597, 89.0], [228.929901, 24.0], [232.882996, 22.0], [232.924103, 184.0], [244.997299, 49.0], [258.882599, 246.0], [261.890106, 30.0], [276.849792, 90.0], [276.894592, 57.0], [277.024109, 76.0], [278.05191, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 360.0822 Da; putative annotation: N/A; putative formula: C15H24N2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_34_P-SW-Pt-Inc_4__11:scan:648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342734", "EXTRACTSCAN": "21195", "SCANS": "21195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5904012102-f4fd8c3bb3e22bfb0366"}, "peaks": [[71.013603, 295.0], [85.697502, 210.0], [89.212502, 243.0], [113.024803, 999.0], [113.304604, 227.0], [120.6073, 209.0], [132.246994, 241.0], [151.983093, 228.0], [161.0457, 320.0], [302.718811, 246.0], [307.917786, 229.0], [316.356903, 249.0], [341.108185, 455.0], [503.153198, 306.0], [665.213806, 539.0], [764.942871, 275.0], [989.322815, 620.0], [1025.288818, 702.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 174.0332 Da; putative annotation: N/A; putative formula: C10H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342735", "EXTRACTSCAN": "21196", "SCANS": "21196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6907000000-63bd38a4ba05f0a5517d"}, "peaks": [[57.033901, 14.0], [59.013199, 93.0], [61.009602, 31.0], [71.013298, 64.0], [75.008301, 134.0], [78.958603, 35.0], [83.013298, 14.0], [85.009804, 30.0], [85.029099, 77.0], [87.008499, 76.0], [88.987701, 61.0], [89.024002, 116.0], [96.969398, 110.0], [98.955704, 12.0], [99.008698, 47.0], [100.987999, 25.0], [101.005096, 26.0], [101.0242, 91.0], [105.019302, 11.0], [110.985298, 13.0], [111.008698, 13.0], [113.024399, 38.0], [114.019699, 14.0], [118.998596, 26.0], [119.035004, 34.0], [127.349403, 11.0], [128.959793, 18.0], [129.019501, 88.0], [129.036407, 12.0], [131.046097, 19.0], [135.029907, 12.0], [143.015594, 32.0], [145.031403, 13.0], [147.029999, 47.0], [161.046097, 11.0], [165.040298, 256.0], [166.043793, 26.0], [172.030197, 23.0], [173.026199, 105.0], [179.056198, 48.0], [190.040497, 30.0], [191.036804, 268.0], [192.040497, 23.0], [193.035599, 16.0], [233.047897, 11.0], [241.011902, 24.0], [249.041794, 26.0], [297.082306, 49.0], [338.077698, 100.0], [339.073914, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-diphosphate (delta mass: 324.0323 Da; putative annotation: N/A; putative formula: C23H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342736", "EXTRACTSCAN": "21197", "SCANS": "21197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-2913800000-ea720a12b3feab0e1ad0"}, "peaks": [[78.957603, 428.0], [96.968201, 54.0], [110.034599, 14.0], [111.0186, 484.0], [134.045898, 567.0], [158.924194, 999.0], [174.9785, 14.0], [176.935196, 21.0], [192.989807, 45.0], [272.956787, 154.0], [290.967285, 104.0], [304.036011, 12.0], [305.017212, 240.0], [323.027588, 20.0], [328.044891, 430.0], [346.054199, 18.0], [384.000214, 14.0], [384.98349, 206.0], [402.010406, 54.0], [402.994293, 998.0], [408.010986, 216.0], [426.02179, 791.0], [427.022888, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 111.0313 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:7092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342737", "EXTRACTSCAN": "21198", "SCANS": "21198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0950000000-2160f4910b8a96bfc856"}, "peaks": [[59.013599, 16.0], [70.029701, 18.0], [71.013603, 29.0], [84.045097, 30.0], [101.024399, 46.0], [126.056198, 13.0], [128.011703, 12.0], [128.035095, 999.0], [128.064407, 10.0], [168.066803, 21.0], [170.0457, 61.0], [198.0401, 15.0], [200.034302, 13.0], [200.056198, 590.0], [200.078003, 15.0], [212.056793, 28.0], [230.066803, 43.0], [254.067093, 56.0], [272.077606, 18.0], [452.139709, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 108.0213 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:1775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342738", "EXTRACTSCAN": "21199", "SCANS": "21199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-7f056086ad38cdff937a"}, "peaks": [[54.872299, 13.0], [56.7672, 12.0], [57.151699, 12.0], [75.908997, 12.0], [84.044098, 25.0], [84.801903, 12.0], [93.033302, 26.0], [100.160698, 13.0], [101.070702, 15.0], [102.229401, 13.0], [109.039398, 98.0], [125.034203, 51.0], [127.050201, 281.0], [128.033997, 112.0], [132.684998, 16.0], [135.044205, 17.0], [145.060806, 999.0], [147.581207, 15.0], [172.990402, 37.0], [195.051605, 40.0], [210.290695, 15.0], [247.345993, 15.0], [253.083099, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 43.992 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:4364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342739", "EXTRACTSCAN": "21200", "SCANS": "21200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-ef89e4fd758f694f297c"}, "peaks": [[50.521198, 11.0], [76.960297, 19.0], [164.115295, 26.0], [200.0923, 14.0], [201.085907, 88.0], [202.089401, 999.0], [246.078705, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 342.0719 Da; putative annotation: N/A; putative formula: C15H14N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342740", "EXTRACTSCAN": "21201", "SCANS": "21201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3972300000-4f83c8297257dfd4b10f"}, "peaks": [[59.0135, 94.0], [71.013802, 86.0], [73.029404, 95.0], [83.013603, 29.0], [87.008598, 17.0], [89.019501, 10.0], [89.024399, 136.0], [95.013702, 16.0], [97.029503, 105.0], [101.024399, 507.0], [103.039597, 19.0], [113.0243, 19.0], [115.0401, 39.0], [119.034798, 126.0], [125.0243, 16.0], [143.034897, 106.0], [145.0504, 22.0], [161.045502, 391.0], [163.061203, 237.0], [205.071793, 999.0], [247.082306, 282.0], [265.09259, 12.0], [307.103485, 15.0], [325.114197, 204.0], [367.124786, 200.0], [409.135406, 518.0], [409.192505, 11.0], [427.146301, 45.0], [487.171997, 15.0], [523.145325, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 61.9416 Da; putative annotation: N/A; putative formula: C26H38N8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_GF_26:scan:1056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342741", "EXTRACTSCAN": "21202", "SCANS": "21202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2930000000-db1525d96e7fc05c212c"}, "peaks": [[61.987202, 132.0], [68.994698, 13.0], [79.9561, 24.0], [80.963997, 44.0], [92.9944, 20.0], [96.959099, 115.0], [112.984398, 47.0], [121.954201, 54.0], [122.059799, 19.0], [124.039299, 83.0], [130.991898, 30.0], [140.994904, 18.0], [166.0495, 45.0], [167.010803, 12.0], [167.045197, 999.0], [168.029602, 20.0], [168.048706, 30.0], [168.064896, 13.0], [176.996704, 74.0], [178.992294, 32.0], [180.988693, 20.0], [198.998306, 13.0], [200.906998, 24.0], [201.899902, 24.0], [202.017593, 29.0], [203.017899, 11.0], [206.985504, 45.0], [207.007401, 10.0], [218.880707, 13.0], [218.921204, 12.0], [226.992905, 41.0], [246.007904, 10.0], [246.939804, 10.0], [247.002502, 363.0], [247.153503, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-2-carboxylic acid (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_E1_F2:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342742", "EXTRACTSCAN": "21203", "SCANS": "21203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0900000000-79a714e1e460a752efd6"}, "peaks": [[50.441898, 39.0], [81.140701, 36.0], [114.501701, 37.0], [116.050301, 577.0], [118.029297, 53.0], [132.044907, 53.0], [144.045197, 551.0], [160.032593, 47.0], [160.0401, 999.0], [162.055206, 119.0], [173.460007, 179.0], [188.0345, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 172.0362 Da; putative annotation: N/A; putative formula: C4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:4191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342743", "EXTRACTSCAN": "21204", "SCANS": "21204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2912000000-a85c38b08b52359abace"}, "peaks": [[50.428699, 15.0], [53.856201, 12.0], [57.033298, 14.0], [59.012501, 315.0], [61.4664, 15.0], [62.177601, 13.0], [63.761902, 18.0], [69.032997, 25.0], [71.012398, 72.0], [72.991699, 28.0], [73.028, 61.0], [75.007202, 27.0], [83.012398, 56.0], [83.482002, 15.0], [85.028, 180.0], [87.007103, 30.0], [88.795197, 16.0], [93.938301, 14.0], [97.028, 31.0], [99.007301, 78.0], [101.023102, 47.0], [111.007599, 35.0], [113.023201, 140.0], [113.994598, 465.0], [115.002602, 42.0], [117.2453, 16.0], [120.173401, 17.0], [125.022499, 18.0], [126.697098, 19.0], [127.002602, 59.0], [129.018005, 49.0], [131.033905, 206.0], [135.0289, 80.0], [141.017807, 31.0], [149.044495, 864.0], [157.013199, 132.0], [163.060196, 30.0], [169.011993, 26.0], [174.016205, 841.0], [183.975204, 17.0], [193.790207, 19.0], [217.070206, 30.0], [255.143295, 17.0], [261.061798, 391.0], [321.043915, 35.0], [321.082306, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 312.0993 Da; putative annotation: N/A; putative formula: C10H20N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342744", "EXTRACTSCAN": "21205", "SCANS": "21205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-6669000000-44e2c0a66b3872dca29d"}, "peaks": [[59.0112, 32.0], [59.013901, 554.0], [68.995697, 48.0], [69.034798, 36.0], [71.013901, 291.0], [73.029503, 98.0], [85.029503, 41.0], [89.024498, 422.0], [99.008698, 48.0], [101.0243, 114.0], [113.024399, 41.0], [125.024597, 96.0], [131.035095, 61.0], [133.0298, 42.0], [139.1129, 101.0], [145.029694, 99.0], [149.045303, 142.0], [165.070908, 53.0], [167.070801, 106.0], [183.083405, 32.0], [183.0858, 38.0], [183.1026, 269.0], [191.056503, 46.0], [193.066101, 64.0], [194.074402, 35.0], [196.052597, 48.0], [211.076294, 108.0], [222.068893, 36.0], [223.076599, 85.0], [225.057098, 32.0], [225.092194, 60.0], [233.066101, 47.0], [238.064301, 75.0], [239.071106, 31.0], [251.072205, 77.0], [256.110504, 186.0], [265.087006, 46.0], [267.066589, 89.0], [267.104004, 35.0], [283.097809, 114.0], [284.105194, 87.0], [293.087708, 33.0], [295.098389, 144.0], [296.104889, 164.0], [297.112915, 87.0], [311.092499, 235.0], [312.100403, 740.0], [327.12381, 999.0], [327.162903, 46.0], [477.6091, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 176.047 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SIR24a:scan:5885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342745", "EXTRACTSCAN": "21206", "SCANS": "21206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-2900000000-3c2e839655bef4ad5236"}, "peaks": [[51.7174, 13.0], [54.3657, 12.0], [57.033001, 20.0], [59.012199, 132.0], [67.801697, 15.0], [68.893402, 18.0], [69.404602, 13.0], [71.012199, 226.0], [72.991501, 45.0], [73.027901, 33.0], [75.007103, 302.0], [81.032898, 15.0], [85.027802, 118.0], [87.006897, 77.0], [89.022697, 86.0], [96.958603, 216.0], [99.007103, 19.0], [101.022598, 87.0], [103.320702, 14.0], [113.023102, 62.0], [117.032997, 27.0], [119.034103, 33.0], [119.048599, 135.0], [129.0177, 110.0], [134.035904, 523.0], [135.044006, 126.0], [137.022903, 35.0], [143.033203, 93.0], [145.027496, 18.0], [147.028397, 102.0], [149.023804, 26.0], [149.059402, 63.0], [159.028503, 48.0], [161.023499, 20.0], [161.044296, 50.0], [163.026001, 14.0], [163.038696, 265.0], [165.0392, 401.0], [177.038803, 131.0], [179.033905, 233.0], [179.054993, 999.0], [193.0495, 824.0], [195.050003, 319.0], [235.790497, 15.0], [241.001999, 22.0], [259.172485, 19.0], [261.008514, 34.0], [341.089996, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 150.0311 Da; putative annotation: N/A; putative formula: C2H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN24c:scan:5379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342746", "EXTRACTSCAN": "21207", "SCANS": "21207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-4900000000-5881a6e05b7e7aa63709"}, "peaks": [[57.032902, 86.0], [59.012199, 114.0], [63.3032, 40.0], [71.012199, 138.0], [72.991501, 114.0], [74.589798, 39.0], [75.007103, 152.0], [83.0121, 67.0], [85.027802, 999.0], [89.022697, 159.0], [92.191803, 72.0], [96.958504, 55.0], [99.007401, 68.0], [101.023003, 63.0], [109.027802, 68.0], [111.0075, 50.0], [119.049004, 112.0], [121.028603, 50.0], [123.043503, 166.0], [129.018005, 406.0], [135.043701, 128.0], [139.0392, 57.0], [143.032806, 62.0], [147.028503, 304.0], [149.023193, 616.0], [149.097397, 47.0], [154.997192, 74.0], [161.007904, 135.0], [161.043701, 73.0], [163.038895, 226.0], [173.007904, 95.0], [173.058502, 49.0], [179.018295, 134.0], [179.034302, 129.0], [179.054794, 662.0], [195.049301, 85.0], [217.050598, 71.0], [235.059998, 239.0], [322.860107, 52.0], [341.086304, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 286.1776 Da; putative annotation: N/A; putative formula: C15H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:11068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342747", "EXTRACTSCAN": "21208", "SCANS": "21208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jb9-9823000000-a52474b87e272a24b11a"}, "peaks": [[52.839001, 162.0], [52.865398, 146.0], [54.3685, 159.0], [57.300701, 170.0], [59.0131, 211.0], [71.013199, 602.0], [73.0289, 182.0], [76.5159, 221.0], [83.1446, 182.0], [83.841797, 179.0], [85.0289, 250.0], [89.023903, 239.0], [90.820099, 199.0], [99.008499, 293.0], [100.7015, 184.0], [101.0242, 808.0], [112.985497, 694.0], [113.0243, 408.0], [124.073997, 205.0], [140.296997, 183.0], [165.129105, 225.0], [197.7323, 228.0], [200.287003, 192.0], [213.080795, 196.0], [291.196686, 437.0], [303.188599, 200.0], [319.212494, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 91.0166 Da; putative annotation: N/A; putative formula: C4HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D015d0:scan:3235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342748", "EXTRACTSCAN": "21209", "SCANS": "21209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3690000000-a860178905c187110634"}, "peaks": [[65.0131, 430.0], [66.0084, 999.0], [89.013199, 98.0], [90.008499, 553.0], [91.193199, 97.0], [92.0242, 194.0], [92.426498, 103.0], [106.039902, 927.0], [107.035301, 141.0], [112.984398, 240.0], [116.024696, 106.0], [117.850998, 95.0], [131.0354, 372.0], [142.040405, 101.0], [145.051193, 292.0], [155.035797, 179.0], [157.051102, 182.0], [158.046402, 186.0], [169.051498, 163.0], [170.046097, 167.0], [172.062607, 123.0], [181.051193, 201.0], [182.0466, 244.0], [184.061798, 120.0], [195.067902, 133.0], [196.063202, 283.0], [197.058395, 125.0], [206.045898, 142.0], [208.0634, 271.0], [209.0578, 225.0], [211.074707, 160.0], [220.063202, 161.0], [221.059998, 123.0], [222.052505, 166.0], [222.078293, 153.0], [223.072693, 563.0], [224.068802, 158.0], [235.074203, 347.0], [236.069305, 207.0], [247.074097, 513.0], [248.071106, 192.0], [250.084198, 188.0], [262.086212, 614.0], [274.085297, 320.0], [275.08139, 159.0], [276.088501, 214.0], [289.097504, 877.0], [290.089691, 123.0], [290.1185, 149.0], [316.105713, 601.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 152.0087 Da; putative annotation: N/A; putative formula: C11H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:29:scan:624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342749", "EXTRACTSCAN": "21210", "SCANS": "21210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0900000000-d05246490e625fc3c1ca"}, "peaks": [[71.714401, 12.0], [73.029602, 14.0], [85.030098, 104.0], [87.009399, 103.0], [101.025398, 84.0], [103.041298, 59.0], [108.107101, 13.0], [112.007103, 10.0], [114.087402, 12.0], [117.020401, 97.0], [129.019897, 873.0], [147.029495, 999.0], [147.790802, 11.0], [169.010696, 103.0], [174.044998, 13.0], [206.225693, 12.0], [234.188293, 12.0], [257.047485, 13.0], [281.017487, 14.0], [299.029114, 15.0], [311.527313, 12.0], [316.740112, 24.0], [317.045288, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 25.9839 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_80_T10_NEG:scan:5395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342750", "EXTRACTSCAN": "21211", "SCANS": "21211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9410000000-0044a4f85ce4c6827649"}, "peaks": [[56.995098, 182.0], [59.012501, 390.0], [59.013, 664.0], [59.013401, 848.0], [59.013802, 642.0], [59.014301, 364.0], [59.023998, 285.0], [59.024502, 394.0], [59.024899, 328.0], [59.025299, 192.0], [71.012299, 280.0], [71.012802, 516.0], [71.013397, 728.0], [71.014, 627.0], [71.014503, 375.0], [73.028, 174.0], [73.028603, 302.0], [73.029198, 389.0], [73.0298, 298.0], [73.030403, 171.0], [85.027702, 178.0], [85.028503, 348.0], [85.029198, 523.0], [85.029999, 496.0], [85.030701, 308.0], [87.007599, 171.0], [87.0084, 274.0], [87.009102, 293.0], [87.009903, 193.0], [101.022797, 200.0], [101.023804, 338.0], [101.024803, 416.0], [101.025703, 305.0], [113.023804, 187.0], [115.050598, 273.0], [115.051804, 284.0], [115.052902, 185.0], [161.041702, 442.0], [161.043701, 765.0], [161.045593, 999.0], [161.047501, 779.0], [161.0495, 453.0], [204.978195, 276.0], [204.981003, 421.0], [204.983795, 397.0], [204.986603, 245.0], [205.031006, 185.0], [205.033798, 297.0], [205.036606, 296.0], [205.039398, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 441.3462 Da; putative annotation: N/A; putative formula: C26H51NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-10_neg_1:scan:4087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342751", "EXTRACTSCAN": "21212", "SCANS": "21212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-9520316000-331c9603e597413bae86"}, "peaks": [[57.395699, 27.0], [59.012901, 156.0], [61.590599, 34.0], [69.128197, 30.0], [71.012802, 370.0], [72.991798, 128.0], [73.028297, 30.0], [75.007599, 109.0], [82.251297, 39.0], [85.024002, 29.0], [85.028603, 329.0], [87.007599, 163.0], [99.0075, 100.0], [100.258598, 31.0], [103.898804, 27.0], [113.023499, 519.0], [115.002296, 45.0], [119.4272, 37.0], [171.102005, 116.0], [172.698807, 29.0], [193.035995, 35.0], [196.134201, 60.0], [196.457901, 32.0], [197.191193, 46.0], [199.134094, 42.0], [214.143997, 79.0], [215.126404, 35.0], [221.5336, 126.0], [232.155594, 64.0], [235.108795, 28.0], [242.139297, 65.0], [243.197098, 39.0], [296.135101, 30.0], [386.352386, 32.0], [422.328705, 47.0], [440.340393, 270.0], [458.349304, 321.0], [532.344177, 32.0], [572.380371, 121.0], [590.393372, 32.0], [616.372986, 94.0], [634.381409, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 910.4909 Da; putative annotation: N/A; putative formula: C64H68N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342752", "EXTRACTSCAN": "21213", "SCANS": "21213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3900000000-ef3e420f8d1d9f6614b5"}, "peaks": [[81.033203, 16.0], [83.012802, 80.0], [85.028397, 269.0], [85.033699, 22.0], [87.007896, 54.0], [89.023399, 618.0], [89.0298, 20.0], [95.012802, 107.0], [97.028503, 71.0], [98.387299, 16.0], [99.007599, 38.0], [101.023399, 508.0], [113.023399, 861.0], [113.032402, 29.0], [113.036797, 16.0], [119.033798, 71.0], [124.015404, 155.0], [125.023399, 170.0], [129.018204, 15.0], [131.034195, 100.0], [142.026398, 53.0], [143.034103, 119.0], [149.044296, 58.0], [161.0448, 999.0], [161.060303, 31.0], [167.035004, 24.0], [179.055695, 109.0], [217.071594, 18.0], [225.140503, 25.0], [259.081909, 16.0], [287.078186, 26.0], [323.098511, 34.0], [381.368011, 18.0], [471.34671, 31.0], [525.360291, 24.0], [537.357727, 34.0], [597.38092, 20.0], [615.390015, 29.0], [633.390686, 18.0], [723.43158, 49.0], [735.427673, 44.0], [747.432312, 29.0], [753.439392, 17.0], [765.441711, 36.0], [777.439819, 15.0], [867.476379, 38.0], [885.486511, 244.0], [927.501282, 78.0], [1029.526367, 22.0], [1047.536133, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 710.4255 Da; putative annotation: N/A; putative formula: C39H58N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342753", "EXTRACTSCAN": "21214", "SCANS": "21214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-030c-8931220100-ba3417d1052d8a95a255"}, "peaks": [[63.328899, 78.0], [71.012901, 757.0], [85.028702, 169.0], [89.023499, 999.0], [95.013, 150.0], [101.0233, 498.0], [113.023804, 617.0], [119.0345, 114.0], [125.024002, 145.0], [132.506393, 68.0], [142.026093, 163.0], [143.034302, 431.0], [179.056, 131.0], [182.251205, 97.0], [205.975006, 73.0], [209.083694, 156.0], [218.626602, 249.0], [218.654007, 378.0], [303.137604, 127.0], [303.174408, 84.0], [397.309814, 94.0], [415.322906, 532.0], [541.351074, 201.0], [559.363708, 382.0], [691.405029, 113.0], [695.426514, 85.0], [709.417725, 142.0], [721.414124, 151.0], [739.434082, 104.0], [871.46228, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 208.08 Da; putative annotation: N/A; putative formula: C7H17N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_55LM_BESC-833-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run110:scan:2405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342754", "EXTRACTSCAN": "21215", "SCANS": "21215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0491400000-eb1812a0e7c76b80489f"}, "peaks": [[112.985497, 33.0], [145.029495, 15.0], [153.055893, 12.0], [173.499405, 28.0], [177.019394, 67.0], [192.042892, 393.0], [202.078796, 155.0], [202.100998, 16.0], [203.071594, 10.0], [207.066299, 999.0], [341.109406, 12.0], [369.134888, 78.0], [371.0784, 21.0], [371.114288, 16.0], [383.077301, 10.0], [415.079407, 19.0], [415.106415, 34.0], [415.140503, 458.0], [415.17569, 103.0], [415.204102, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 164.0055 Da; putative annotation: N/A; putative formula: C15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:5850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342755", "EXTRACTSCAN": "21216", "SCANS": "21216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1379000000-67e87d84d990471b94e4"}, "peaks": [[78.963303, 169.0], [89.019203, 145.0], [96.9645, 145.0], [154.050797, 145.0], [157.562698, 145.0], [160.962601, 145.0], [163.619507, 145.0], [177.986694, 145.0], [199.966904, 145.0], [200.955795, 846.0], [202.968994, 145.0], [220.9832, 169.0], [242.970596, 169.0], [260.957001, 338.0], [272.970093, 145.0], [300.047791, 999.0], [300.688385, 145.0], [301.046692, 145.0], [302.966309, 169.0], [338.012695, 145.0], [341.109985, 145.0], [344.119812, 145.0], [344.920593, 145.0], [375.012207, 145.0], [464.152191, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 614.386 Da; putative annotation: N/A; putative formula: C34H54N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342756", "EXTRACTSCAN": "21217", "SCANS": "21217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0odi-5923000020-c3987cac2a2371ebf73c"}, "peaks": [[59.013599, 202.0], [68.344498, 146.0], [69.996201, 174.0], [71.013901, 334.0], [72.993202, 305.0], [80.965302, 166.0], [85.029602, 382.0], [87.009201, 183.0], [99.4095, 167.0], [102.7248, 185.0], [108.014198, 212.0], [108.991402, 174.0], [112.278397, 182.0], [113.024696, 999.0], [119.398003, 185.0], [128.248398, 208.0], [131.387299, 170.0], [160.651794, 183.0], [167.840897, 215.0], [170.261597, 182.0], [193.035797, 463.0], [216.121704, 723.0], [261.234985, 190.0], [302.964691, 176.0], [325.743896, 179.0], [351.056396, 659.0], [352.117188, 206.0], [443.084595, 207.0], [800.177429, 217.0], [807.420715, 770.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 35.9751 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:1513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342757", "EXTRACTSCAN": "21218", "SCANS": "21218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-6900000000-abb47d9f8b63ca5f30df"}, "peaks": [[71.014, 641.0], [72.993401, 35.0], [73.9216, 28.0], [78.959503, 200.0], [80.050797, 37.0], [83.014397, 35.0], [85.030098, 208.0], [85.066597, 151.0], [87.0093, 50.0], [89.025101, 641.0], [92.253197, 38.0], [94.030998, 36.0], [96.010002, 31.0], [97.030502, 50.0], [97.066704, 831.0], [99.0093, 43.0], [99.046501, 40.0], [100.790001, 29.0], [101.025497, 374.0], [108.797897, 33.0], [110.986603, 463.0], [111.009804, 26.0], [113.025803, 318.0], [113.037102, 152.0], [113.062302, 54.0], [114.057602, 42.0], [123.046303, 81.0], [124.040901, 237.0], [125.0252, 82.0], [126.056396, 41.0], [129.394699, 32.0], [131.035507, 155.0], [141.055893, 305.0], [141.075302, 61.0], [141.091705, 37.0], [141.102493, 34.0], [142.066605, 44.0], [142.348007, 36.0], [145.014099, 78.0], [147.065903, 57.0], [149.045105, 209.0], [153.435898, 31.0], [155.0345, 41.0], [167.033997, 41.0], [168.028702, 67.0], [185.020599, 999.0], [185.044006, 153.0], [185.062607, 42.0], [185.092102, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 500.2346 Da; putative annotation: N/A; putative formula: C21H39N6O2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:35:scan:3400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342758", "EXTRACTSCAN": "21219", "SCANS": "21219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-bffcdd2d82a91d17915d"}, "peaks": [[71.014, 13.0], [79.734299, 12.0], [83.548401, 10.0], [85.029701, 12.0], [99.009903, 19.0], [113.026001, 15.0], [117.035698, 23.0], [122.059898, 10.0], [134.037704, 721.0], [143.378098, 13.0], [149.060593, 105.0], [153.092102, 15.0], [160.015503, 83.0], [175.038193, 158.0], [178.025497, 51.0], [193.049194, 999.0], [205.122696, 49.0], [267.212585, 11.0], [345.226807, 16.0], [381.907196, 10.0], [693.271729, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 208.0626 Da; putative annotation: N/A; putative formula: C7H9N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097001_n:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342759", "EXTRACTSCAN": "21220", "SCANS": "21220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ums-9521000000-85b130abc517858c2b9a"}, "peaks": [[56.5937, 236.0], [57.172501, 222.0], [61.986801, 293.0], [71.012299, 619.0], [76.005997, 252.0], [76.963402, 263.0], [81.788902, 256.0], [85.773399, 228.0], [89.022797, 759.0], [91.148903, 307.0], [96.958504, 999.0], [101.023201, 753.0], [113.023003, 478.0], [137.514999, 262.0], [167.020096, 330.0], [179.055603, 640.0], [197.089493, 258.0], [207.050995, 402.0], [217.498199, 287.0], [221.065399, 386.0], [302.971985, 293.0], [383.118805, 544.0], [701.345886, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 118.0784 Da; putative annotation: N/A; putative formula: C9H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:8578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342760", "EXTRACTSCAN": "21221", "SCANS": "21221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-3590000000-2d572d4304fb3f06da1a"}, "peaks": [[57.0406, 296.0], [73.037903, 167.0], [87.009102, 759.0], [135.077896, 569.0], [139.0327, 231.0], [177.093094, 999.0], [179.111801, 175.0], [182.1203, 352.0], [203.100998, 279.0], [203.108093, 279.0], [253.182495, 208.0], [277.217194, 978.0], [279.201599, 436.0], [295.121613, 561.0], [295.223114, 673.0], [295.235504, 224.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 280.1152 Da; putative annotation: N/A; putative formula: C16H16N4O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342761", "EXTRACTSCAN": "21222", "SCANS": "21222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-9409f9db082aa96758bf"}, "peaks": [[59.012501, 83.0], [71.012398, 82.0], [73.027802, 14.0], [83.012299, 14.0], [85.028099, 35.0], [87.007202, 15.0], [88.986603, 47.0], [89.023003, 99.0], [99.007103, 15.0], [101.023003, 75.0], [111.007401, 17.0], [113.022903, 37.0], [119.033699, 35.0], [121.028198, 159.0], [123.007202, 14.0], [125.023003, 16.0], [127.002403, 17.0], [135.064896, 51.0], [136.986603, 14.0], [137.023407, 39.0], [137.9944, 11.0], [138.031296, 20.0], [139.002594, 23.0], [153.018799, 18.0], [153.054596, 299.0], [154.060501, 22.0], [166.997498, 12.0], [173.059692, 37.0], [181.013397, 47.0], [182.021103, 87.0], [183.029007, 40.0], [196.036697, 32.0], [197.044601, 999.0], [198.047394, 21.0], [211.060593, 42.0], [224.031601, 33.0], [225.039307, 20.0], [239.055496, 253.0], [269.066895, 21.0], [281.065613, 19.0], [285.061798, 14.0], [299.077087, 49.0], [341.088715, 21.0], [477.161499, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of pyrraline (delta mass: 43.9932 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:192_p13_240min_VM_UR_Claudia_r1_DDA_NEG:scan:795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342762", "EXTRACTSCAN": "21223", "SCANS": "21223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7980000000-0c79a4ab03b1a0ae74ad"}, "peaks": [[70.963203, 60.0], [85.385002, 57.0], [85.392097, 137.0], [85.405602, 63.0], [91.368401, 49.0], [91.376297, 62.0], [91.382202, 55.0], [91.403801, 150.0], [91.420197, 82.0], [91.429497, 87.0], [91.434402, 80.0], [91.451202, 104.0], [91.459999, 56.0], [91.470497, 48.0], [91.476097, 49.0], [91.4851, 61.0], [91.495903, 74.0], [91.510803, 66.0], [91.521896, 84.0], [91.5476, 60.0], [107.050201, 48.0], [121.065903, 99.0], [127.653801, 91.0], [127.678101, 49.0], [127.683197, 50.0], [127.695099, 97.0], [127.7173, 51.0], [127.7295, 81.0], [127.747002, 74.0], [127.761902, 69.0], [127.803902, 74.0], [165.055496, 90.0], [189.055099, 240.0], [190.688004, 93.0], [190.726105, 74.0], [190.746704, 58.0], [190.764099, 53.0], [190.804703, 93.0], [190.845001, 58.0], [190.878693, 50.0], [190.923706, 71.0], [191.875397, 60.0], [199.975296, 61.0], [200.872604, 106.0], [207.833405, 57.0], [217.088196, 81.0], [251.105698, 74.0], [253.122803, 999.0], [263.038696, 96.0], [283.852203, 193.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 146.0555 Da; putative annotation: N/A; putative formula: C10H10O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096969_n:scan:477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342763", "EXTRACTSCAN": "21224", "SCANS": "21224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3911000000-72528437c93d0c9840da"}, "peaks": [[60.640099, 128.0], [66.633003, 130.0], [67.164001, 107.0], [82.653702, 122.0], [84.217697, 124.0], [96.958397, 167.0], [99.043503, 138.0], [125.0233, 183.0], [133.392105, 119.0], [138.030701, 181.0], [153.054398, 437.0], [174.933701, 147.0], [181.050598, 304.0], [182.021606, 184.0], [184.895203, 121.0], [197.044403, 999.0], [254.710098, 133.0], [285.076508, 209.0], [343.118195, 405.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 17.9298 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "155.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_0_tech2-neg:scan:12371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342764", "EXTRACTSCAN": "21225", "SCANS": "21225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-3900000000-8f2a97cf1d70d433ad68"}, "peaks": [[59.080601, 653.0], [73.180298, 71.0], [83.085297, 42.0], [84.216698, 30.0], [97.190002, 36.0], [98.196297, 116.0], [99.140099, 141.0], [108.013901, 50.0], [110.028999, 161.0], [111.060699, 719.0], [112.0951, 34.0], [113.092598, 32.0], [125.021202, 41.0], [125.957802, 45.0], [127.041199, 201.0], [133.600296, 81.0], [136.042892, 71.0], [137.064102, 999.0], [154.174896, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 102.0326 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:3296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342765", "EXTRACTSCAN": "21226", "SCANS": "21226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9610000000-729a1a6d3fe400c94f01"}, "peaks": [[44.996498, 254.0], [59.011101, 927.0], [68.998901, 109.0], [71.009598, 380.0], [73.027496, 380.0], [73.980598, 109.0], [75.009201, 109.0], [76.996399, 109.0], [79.473801, 109.0], [81.031097, 109.0], [83.010201, 254.0], [85.026199, 954.0], [85.5896, 109.0], [87.004799, 999.0], [89.022003, 507.0], [92.367798, 109.0], [95.0177, 109.0], [97.028297, 127.0], [101.022202, 848.0], [111.006798, 380.0], [113.020699, 815.0], [115.040703, 109.0], [117.020798, 254.0], [117.928596, 254.0], [119.036102, 127.0], [125.018898, 109.0], [125.895699, 109.0], [129.016495, 127.0], [137.027695, 127.0], [155.032898, 109.0], [158.988007, 109.0], [161.044907, 109.0], [164.950897, 109.0], [171.025406, 109.0], [174.994202, 109.0], [183.020706, 109.0], [189.043198, 109.0], [194.927704, 109.0], [213.0504, 109.0], [219.053299, 109.0], [230.984406, 109.0], [240.975098, 109.0], [248.970505, 109.0], [261.002808, 109.0], [278.963593, 127.0], [279.235901, 254.0], [311.179901, 127.0], [338.145203, 109.0], [339.203003, 254.0], [339.334991, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 324.1061 Da; putative annotation: Sucrose; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_37_E-SW-Ms-Inc_2__290:scan:615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342766", "EXTRACTSCAN": "21227", "SCANS": "21227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4901111234-369a32004348f7beee9f"}, "peaks": [[71.013603, 280.0], [79.293701, 146.0], [84.529404, 138.0], [89.024498, 304.0], [95.014099, 145.0], [95.626701, 155.0], [101.024597, 588.0], [101.5681, 153.0], [113.025002, 460.0], [125.530602, 168.0], [161.045898, 752.0], [179.057007, 194.0], [205.023804, 157.0], [341.111115, 276.0], [425.132202, 185.0], [465.919189, 169.0], [503.167511, 185.0], [516.22937, 161.0], [665.2099, 448.0], [707.2276, 208.0], [749.239319, 376.0], [827.26947, 562.0], [869.273682, 247.0], [911.305115, 228.0], [989.317383, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 102.0317 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-3-E209_IR002__200:scan:4134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342767", "EXTRACTSCAN": "21228", "SCANS": "21228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9400000000-7a0c19fa382509ab4482"}, "peaks": [[51.153198, 56.0], [56.890999, 71.0], [57.3965, 78.0], [59.012199, 999.0], [62.275299, 83.0], [71.012199, 806.0], [75.678497, 71.0], [85.028099, 94.0], [89.022697, 669.0], [101.022797, 572.0], [103.033699, 81.0], [113.022903, 92.0], [119.033401, 143.0], [142.872299, 80.0], [149.044296, 184.0], [151.059998, 130.0], [159.408203, 91.0], [176.343094, 77.0], [246.805603, 81.0], [258.394287, 79.0], [313.113495, 186.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 162.0532 Da; putative annotation: MANNOSE; putative formula: C6H10O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097017_n:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342768", "EXTRACTSCAN": "21229", "SCANS": "21229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-4940000000-53a3bd6d50172ba221da"}, "peaks": [[58.886299, 104.0], [59.012199, 283.0], [69.017998, 102.0], [69.072403, 85.0], [71.012398, 185.0], [75.878098, 83.0], [84.964203, 91.0], [85.027901, 121.0], [87.560204, 100.0], [89.022697, 224.0], [96.958603, 184.0], [101.023102, 113.0], [110.926804, 89.0], [113.023201, 113.0], [118.9645, 156.0], [134.956497, 102.0], [138.030396, 130.0], [139.790298, 91.0], [153.054398, 267.0], [161.081299, 203.0], [182.022202, 213.0], [182.057495, 117.0], [195.4561, 109.0], [197.044998, 999.0], [197.081894, 296.0], [211.059906, 120.0], [239.055298, 816.0], [245.034698, 355.0], [291.039795, 190.0], [299.077911, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(1H-Benzimidazol-2-ylamino)-1-propanol (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_68:scan:5698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342769", "EXTRACTSCAN": "21230", "SCANS": "21230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0970000000-d38dca48bbb8d81ce9c8"}, "peaks": [[178.0746, 181.0], [190.101105, 999.0], [192.053802, 245.0], [192.102203, 514.0], [209.140594, 651.0], [218.097794, 989.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 71.037 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-1_IR002__017:scan:4305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342770", "EXTRACTSCAN": "21231", "SCANS": "21231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9400000000-d8d1858ac863a40687bc"}, "peaks": [[54.022701, 43.0], [59.012199, 55.0], [61.986698, 364.0], [69.305496, 46.0], [71.012199, 136.0], [74.023102, 999.0], [88.038696, 562.0], [96.026703, 56.0], [96.6082, 55.0], [102.359299, 52.0], [129.018097, 141.0], [146.0448, 795.0], [147.027496, 74.0], [193.987, 62.0], [232.076706, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 56.0628 Da; putative annotation: N/A; putative formula: C4H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_10_T10_NEG:scan:2975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342771", "EXTRACTSCAN": "21232", "SCANS": "21232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9300000000-c1f9357677557c1cc0e8"}, "peaks": [[50.925201, 135.0], [59.012501, 160.0], [59.012901, 231.0], [59.013401, 243.0], [59.013802, 188.0], [71.012001, 174.0], [71.012497, 484.0], [71.0131, 825.0], [71.013702, 999.0], [71.014198, 707.0], [71.014801, 367.0], [72.992104, 164.0], [72.992699, 209.0], [72.993202, 190.0], [80.964104, 146.0], [80.964798, 205.0], [80.9655, 203.0], [80.966202, 142.0], [85.028503, 177.0], [85.029297, 223.0], [85.029999, 192.0], [87.006798, 361.0], [87.007599, 688.0], [87.0084, 991.0], [87.009102, 879.0], [87.009903, 544.0], [87.010696, 232.0], [89.024002, 168.0], [89.024803, 187.0], [89.025597, 145.0], [95.4935, 131.0], [101.021896, 131.0], [101.022797, 331.0], [101.023804, 536.0], [101.024696, 583.0], [101.025703, 411.0], [101.026703, 159.0], [113.022903, 163.0], [113.024101, 231.0], [113.0252, 232.0], [113.026398, 160.0], [135.0298, 167.0], [135.031296, 206.0], [135.032806, 180.0], [139.864105, 136.0], [139.865707, 143.0], [161.290405, 133.0], [177.037704, 201.0], [177.039902, 250.0], [177.042099, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 322.142 Da; putative annotation: N/A; putative formula: C12H19N8OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096865_n:scan:920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342772", "EXTRACTSCAN": "21233", "SCANS": "21233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9385020000-a8fd89bd02306711a3a5"}, "peaks": [[57.0331, 155.0], [58.973801, 79.0], [59.012402, 999.0], [71.012398, 665.0], [73.028099, 75.0], [84.136002, 74.0], [85.027901, 165.0], [89.023003, 817.0], [99.043701, 79.0], [101.022903, 107.0], [103.829803, 82.0], [105.2061, 80.0], [107.049202, 87.0], [113.023201, 125.0], [141.534302, 87.0], [151.038895, 459.0], [167.068604, 115.0], [178.663696, 81.0], [194.057297, 100.0], [209.080902, 295.0], [217.087799, 197.0], [232.110596, 479.0], [247.098297, 156.0], [247.134598, 257.0], [262.121613, 353.0], [273.11441, 109.0], [277.145996, 252.0], [280.131989, 181.0], [289.072693, 151.0], [291.125397, 157.0], [295.155701, 393.0], [317.070099, 119.0], [317.10379, 765.0], [321.13501, 747.0], [335.117798, 119.0], [347.114105, 243.0], [427.196106, 129.0], [515.176208, 803.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 524.1417 Da; putative annotation: N/A; putative formula: C30H26N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B2:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342773", "EXTRACTSCAN": "21234", "SCANS": "21234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9810000000-6932237ae7f519439a36"}, "peaks": [[57.034801, 26.0], [59.014099, 120.0], [65.107498, 16.0], [69.035004, 53.0], [71.014198, 161.0], [72.233597, 18.0], [72.9935, 55.0], [73.0298, 275.0], [78.959602, 34.0], [83.014397, 47.0], [85.0298, 431.0], [85.036003, 31.0], [87.009102, 999.0], [89.0252, 18.0], [93.407799, 16.0], [95.014198, 64.0], [96.960701, 60.0], [97.029999, 118.0], [99.009399, 27.0], [101.024696, 87.0], [103.040497, 129.0], [111.009697, 23.0], [112.040497, 22.0], [113.025002, 611.0], [115.004402, 139.0], [115.0411, 28.0], [126.056503, 19.0], [127.040398, 24.0], [129.020096, 73.0], [131.035507, 149.0], [139.004105, 28.0], [157.014999, 211.0], [173.046204, 72.0], [175.025696, 859.0], [175.045502, 22.0], [217.036499, 262.0], [217.060806, 25.0], [264.40741, 16.0], [319.069397, 34.0], [361.077911, 21.0], [365.437286, 17.0], [495.101715, 75.0], [513.108704, 36.0], [537.11377, 72.0], [555.123718, 74.0], [597.134094, 30.0], [657.155396, 23.0], [699.165771, 103.0], [717.159729, 105.0], [717.321411, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2-Hydroxyphenyl)-1H-benzimidazole (delta mass: 56.0756 Da; putative annotation: N/A; putative formula: C3H8N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P47:scan:2609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342774", "EXTRACTSCAN": "21235", "SCANS": "21235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090000000-2a8a43c7351e8e0783a4"}, "peaks": [[209.072906, 561.0], [229.0466, 77.0], [236.142105, 561.0], [247.133194, 500.0], [265.148407, 300.0], [265.148407, 431.0], [265.151001, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342775", "EXTRACTSCAN": "21236", "SCANS": "21236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0579100000-c5b2e854993cd1db3be1"}, "peaks": [[148.752899, 80.0], [149.132904, 36.0], [152.587494, 39.0], [173.529297, 120.0], [173.547394, 649.0], [221.065704, 999.0], [263.075897, 66.0], [281.088989, 48.0], [293.088409, 75.0], [300.503693, 54.0], [321.077911, 69.0], [323.09729, 789.0], [341.108307, 607.0], [443.140106, 90.0], [485.141815, 50.0], [486.717102, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:2407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342776", "EXTRACTSCAN": "21237", "SCANS": "21237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dr-9130000000-4072bbad009fa524d0a0"}, "peaks": [[53.899101, 132.0], [57.778801, 161.0], [59.012501, 462.0], [59.274601, 141.0], [63.9837, 134.0], [69.250198, 154.0], [69.730202, 148.0], [71.012497, 545.0], [74.675499, 146.0], [75.007202, 996.0], [75.408997, 156.0], [78.634499, 153.0], [85.028198, 631.0], [85.850403, 150.0], [87.007301, 346.0], [89.023201, 181.0], [94.494797, 163.0], [113.022797, 414.0], [199.684906, 186.0], [215.366104, 175.0], [230.615997, 185.0], [245.113098, 178.0], [249.253693, 195.0], [267.072296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Debromohymenialdisine (delta mass: 15.0137 Da; putative annotation: N/A; putative formula: HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:12648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342777", "EXTRACTSCAN": "21238", "SCANS": "21238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0490000000-1b90f23e242620390dd9"}, "peaks": [[70.551003, 25.0], [95.013901, 14.0], [103.920898, 10.0], [128.0103, 16.0], [161.010498, 20.0], [161.012894, 12.0], [161.024399, 779.0], [161.037994, 20.0], [162.027893, 56.0], [173.024307, 76.0], [189.019699, 36.0], [192.990295, 14.0], [201.055496, 167.0], [202.059799, 21.0], [216.079102, 281.0], [216.099197, 16.0], [217.082794, 49.0], [218.986496, 12.0], [244.052902, 13.0], [244.074005, 999.0], [245.077103, 137.0], [246.079803, 11.0], [258.979095, 15.0], [259.097595, 246.0], [259.123993, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE10 (delta mass: 322.0894 Da; putative annotation: N/A; putative formula: C10H14N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:5697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342778", "EXTRACTSCAN": "21239", "SCANS": "21239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9500600000-07261b04d0d801c7b99f"}, "peaks": [[50.2215, 22.0], [51.8069, 22.0], [54.446602, 21.0], [57.033901, 31.0], [57.422199, 22.0], [59.0131, 82.0], [61.622002, 24.0], [62.508999, 29.0], [63.3587, 28.0], [71.013298, 366.0], [71.128899, 25.0], [78.809601, 30.0], [78.8937, 23.0], [80.210602, 26.0], [83.013298, 90.0], [83.394096, 27.0], [85.029099, 406.0], [85.033997, 36.0], [87.008301, 75.0], [89.024101, 112.0], [97.029404, 54.0], [101.0242, 83.0], [103.747902, 29.0], [111.0084, 33.0], [113.0243, 322.0], [117.0849, 30.0], [129.472107, 26.0], [151.061096, 261.0], [154.729904, 28.0], [173.045502, 142.0], [269.0177, 27.0], [300.190704, 28.0], [300.227997, 29.0], [312.177399, 29.0], [433.778412, 28.0], [441.122711, 37.0], [444.112915, 28.0], [473.150909, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 888.4716 Da; putative annotation: N/A; putative formula: C60H65N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1051.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:1473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342779", "EXTRACTSCAN": "21240", "SCANS": "21240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9500000000-95f863ceaca9485ff4b8"}, "peaks": [[52.6605, 25.0], [53.402699, 24.0], [54.516899, 23.0], [57.033298, 25.0], [59.012402, 999.0], [69.033203, 30.0], [71.012398, 334.0], [71.289398, 28.0], [71.612999, 26.0], [73.028099, 258.0], [81.033203, 46.0], [82.473602, 35.0], [83.012497, 45.0], [83.048798, 36.0], [85.028, 364.0], [87.044197, 31.0], [89.023003, 247.0], [91.337097, 26.0], [97.028099, 46.0], [99.043701, 55.0], [101.023102, 322.0], [103.038902, 153.0], [108.0205, 68.0], [109.028198, 86.0], [110.744499, 30.0], [114.292099, 32.0], [115.038803, 36.0], [115.094101, 26.0], [116.0383, 27.0], [119.033699, 42.0], [125.023201, 48.0], [126.031097, 158.0], [127.038803, 131.0], [145.049393, 366.0], [147.089996, 36.0], [232.934799, 27.0], [449.292206, 38.0], [467.294586, 50.0], [474.544891, 30.0], [595.352112, 67.0], [610.986206, 40.0], [613.35553, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 394.2784 Da; putative annotation: N/A; putative formula: C27H39P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:5159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342780", "EXTRACTSCAN": "21241", "SCANS": "21241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0900010000-2ee8fdbacf07cdeca26f"}, "peaks": [[58.476601, 10.0], [82.8731, 12.0], [90.025803, 13.0], [91.863701, 14.0], [92.8927, 12.0], [99.703102, 13.0], [109.185097, 14.0], [117.396698, 14.0], [121.3284, 12.0], [134.036102, 467.0], [149.059692, 327.0], [160.015305, 94.0], [175.023804, 22.0], [175.0392, 603.0], [193.049896, 999.0], [281.245789, 17.0], [313.573608, 15.0], [351.536896, 14.0], [450.224396, 16.0], [519.332581, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 282.1467 Da; putative annotation: N/A; putative formula: C15H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342781", "EXTRACTSCAN": "21242", "SCANS": "21242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7912000000-f10e9bb4d89c8cc12d32"}, "peaks": [[50.345798, 100.0], [59.013802, 584.0], [63.1455, 108.0], [68.995697, 172.0], [71.013802, 344.0], [78.999901, 142.0], [85.029602, 197.0], [101.024597, 313.0], [113.0243, 232.0], [135.670395, 141.0], [161.045807, 223.0], [165.092499, 999.0], [189.6698, 130.0], [267.108887, 288.0], [310.627594, 148.0], [313.425598, 150.0], [366.886292, 157.0], [454.159607, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Ser (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:2477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342782", "EXTRACTSCAN": "21243", "SCANS": "21243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dl-2940000000-44e3573962e091690b5e"}, "peaks": [[59.014999, 262.0], [72.043404, 72.0], [74.023102, 330.0], [129.103897, 871.0], [141.100296, 657.0], [159.106506, 215.0], [171.109604, 445.0], [183.117004, 115.0], [201.045502, 241.0], [215.105606, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 506.4646 Da; putative annotation: N/A; putative formula: C25H54N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S044:scan:12252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342783", "EXTRACTSCAN": "21244", "SCANS": "21244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0819201000-3481f2e021a6e7223db1"}, "peaks": [[101.0242, 86.0], [103.003403, 114.0], [113.024399, 323.0], [114.026901, 44.0], [117.019501, 42.0], [130.067001, 126.0], [131.035706, 130.0], [174.056305, 245.0], [175.024597, 270.0], [193.0354, 879.0], [194.039001, 118.0], [195.039093, 41.0], [203.002502, 197.0], [221.045395, 49.0], [291.05249, 61.0], [299.076813, 45.0], [309.15271, 62.0], [348.991211, 42.0], [350.087311, 999.0], [351.090607, 495.0], [352.094513, 180.0], [361.147797, 121.0], [363.169495, 58.0], [371.095306, 80.0], [372.071106, 87.0], [377.142487, 83.0], [388.044495, 141.0], [389.144714, 64.0], [391.158386, 46.0], [397.078186, 42.0], [399.128906, 43.0], [401.108887, 44.0], [401.149414, 43.0], [403.160309, 66.0], [405.177612, 64.0], [433.112213, 100.0], [437.108612, 152.0], [438.117004, 47.0], [445.170288, 52.0], [447.182709, 86.0], [449.200714, 83.0], [485.163605, 93.0], [628.24353, 45.0], [645.232117, 63.0], [660.243774, 48.0], [661.195312, 43.0], [662.200928, 73.0], [689.182373, 40.0], [698.264404, 62.0], [698.974304, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 570.4657 Da; putative annotation: N/A; putative formula: C38H66O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.488000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:5958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342784", "EXTRACTSCAN": "21245", "SCANS": "21245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1190000000-21f7fb78515847ce70f4"}, "peaks": [[78.957901, 307.0], [80.7789, 15.0], [86.451797, 15.0], [90.099998, 13.0], [96.968597, 97.0], [103.854103, 16.0], [119.112503, 12.0], [121.649002, 13.0], [125.247902, 13.0], [134.543198, 17.0], [152.995193, 309.0], [157.360397, 14.0], [197.390198, 14.0], [198.008698, 14.0], [206.187805, 14.0], [223.001297, 140.0], [233.228104, 29.0], [236.689194, 20.0], [241.011902, 457.0], [253.217499, 999.0], [259.022614, 58.0], [270.403503, 14.0], [277.216888, 792.0], [297.037994, 26.0], [491.188995, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 125.0488 Da; putative annotation: N/A; putative formula: C6H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:2572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342785", "EXTRACTSCAN": "21246", "SCANS": "21246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-1970000000-7630ea6599721dacf614"}, "peaks": [[72.007599, 18.0], [80.963898, 90.0], [82.959602, 18.0], [92.657501, 15.0], [92.662598, 15.0], [98.059799, 61.0], [107.048698, 44.0], [121.028099, 44.0], [134.036499, 11.0], [135.044205, 168.0], [146.059998, 35.0], [148.076096, 999.0], [192.065506, 90.0], [230.118393, 18.0], [253.293304, 10.0], [273.1716, 14.0], [274.107513, 55.0], [290.167206, 14.0], [291.107086, 28.0], [291.135315, 928.0], [291.180908, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 626.7233 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.746000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_2_NEG_C18:scan:13582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342786", "EXTRACTSCAN": "21247", "SCANS": "21247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uec-2292000000-44fb41c7d18bd5a08359"}, "peaks": [[61.372898, 23.0], [78.958801, 434.0], [79.997803, 23.0], [89.290497, 22.0], [96.969498, 103.0], [120.706497, 24.0], [123.468399, 24.0], [127.547501, 22.0], [152.995895, 412.0], [178.280106, 50.0], [223.001907, 146.0], [241.012604, 737.0], [241.041107, 30.0], [259.023193, 76.0], [259.244812, 65.0], [265.147797, 78.0], [281.250214, 30.0], [283.265289, 999.0], [284.269012, 78.0], [297.040009, 62.0], [303.234314, 641.0], [304.237396, 60.0], [315.049194, 33.0], [401.254486, 24.0], [419.259308, 132.0], [581.314514, 63.0], [885.55658, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 524.4547 Da; putative annotation: N/A; putative formula: C31H60N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "718.558000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342787", "EXTRACTSCAN": "21248", "SCANS": "21248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9647000000-e2f52bb3e76656836084"}, "peaks": [[53.7346, 37.0], [58.310699, 43.0], [59.013, 317.0], [61.276199, 43.0], [62.853802, 37.0], [64.229897, 40.0], [71.012901, 238.0], [73.028801, 51.0], [77.469002, 42.0], [85.028999, 138.0], [89.023903, 143.0], [97.7379, 41.0], [101.0243, 105.0], [102.316597, 44.0], [133.701294, 46.0], [184.636307, 52.0], [194.103394, 243.0], [199.170197, 396.0], [212.201294, 512.0], [221.835297, 53.0], [376.269989, 999.0], [467.763611, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 294.0744 Da; putative annotation: N/A; putative formula: C17H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301356_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_2_Neg:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342788", "EXTRACTSCAN": "21249", "SCANS": "21249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9810100000-42e46b0fdde1caf3a7fd"}, "peaks": [[57.033699, 352.0], [59.012901, 889.0], [71.013, 284.0], [72.992104, 864.0], [73.028603, 434.0], [75.007896, 286.0], [80.964401, 700.0], [83.0494, 275.0], [85.028702, 480.0], [87.008003, 611.0], [87.044502, 283.0], [95.049301, 295.0], [96.959198, 900.0], [97.028702, 516.0], [97.065201, 228.0], [99.008003, 253.0], [99.044403, 336.0], [107.049103, 299.0], [111.007698, 361.0], [111.044197, 429.0], [113.023598, 352.0], [121.0653, 359.0], [123.044601, 275.0], [123.080597, 297.0], [125.023399, 378.0], [125.060303, 482.0], [127.039398, 254.0], [135.080994, 398.0], [137.060394, 451.0], [139.039795, 256.0], [143.034607, 220.0], [149.061005, 258.0], [151.039093, 296.0], [151.076706, 254.0], [161.059906, 254.0], [161.095901, 251.0], [163.076599, 205.0], [167.070801, 254.0], [175.025497, 221.0], [175.076202, 264.0], [177.091599, 227.0], [189.091995, 259.0], [191.070801, 224.0], [205.123093, 222.0], [225.008698, 412.0], [231.138596, 255.0], [381.115112, 226.0], [425.108185, 284.0], [443.109192, 456.0], [487.099915, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 307.0846 Da; putative annotation: N/A; putative formula: C18H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV3_1:scan:739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342789", "EXTRACTSCAN": "21250", "SCANS": "21250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-8339100000-6a95a62358c90ebc386a"}, "peaks": [[60.619202, 66.0], [69.438904, 66.0], [70.411598, 253.0], [78.957397, 172.0], [82.433403, 64.0], [96.958397, 768.0], [97.715302, 94.0], [104.637199, 72.0], [111.419098, 82.0], [128.0345, 79.0], [138.203796, 72.0], [143.046204, 137.0], [148.849594, 69.0], [154.984207, 66.0], [184.143799, 64.0], [241.013107, 111.0], [254.077499, 106.0], [272.087402, 264.0], [293.631805, 70.0], [306.0784, 999.0], [323.030212, 237.0], [378.101196, 306.0], [400.082092, 79.0], [445.990509, 91.0], [468.133392, 112.0], [548.911194, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 2.0043 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.995000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C8_174:scan:263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342790", "EXTRACTSCAN": "21251", "SCANS": "21251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-f8ce6e2186d5320061d6"}, "peaks": [[60.986401, 25.0], [74.990196, 35.0], [76.969498, 35.0], [78.965202, 33.0], [86.986, 310.0], [89.024101, 57.0], [93.001198, 37.0], [94.980301, 15.0], [96.976097, 56.0], [127.076202, 39.0], [132.996201, 73.0], [150.988693, 999.0], [151.007507, 12.0], [152.955093, 12.0], [152.968002, 442.0], [152.984207, 114.0], [154.963806, 17.0], [168.999207, 595.0], [170.978607, 64.0], [170.994995, 169.0], [171.066299, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 506.3648 Da; putative annotation: N/A; putative formula: C20H46N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098432_n:scan:1969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342791", "EXTRACTSCAN": "21252", "SCANS": "21252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9610000000-297f1e5227ba6682a1eb"}, "peaks": [[54.835098, 463.0], [56.1488, 462.0], [59.012501, 589.0], [65.295601, 417.0], [65.303596, 425.0], [70.098503, 437.0], [71.012398, 827.0], [78.957497, 653.0], [82.677399, 510.0], [89.023102, 745.0], [108.971901, 621.0], [119.033501, 610.0], [125.095703, 894.0], [161.045593, 635.0], [187.096695, 999.0], [229.582794, 552.0], [271.748596, 621.0], [385.190887, 564.0], [457.0047, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 320.1114 Da; putative annotation: N/A; putative formula: C16H21N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342792", "EXTRACTSCAN": "21253", "SCANS": "21253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9201200000-51eea61a410859b6f438"}, "peaks": [[50.724602, 188.0], [59.012501, 999.0], [59.0467, 159.0], [70.7295, 438.0], [71.012497, 475.0], [78.585197, 138.0], [82.228897, 155.0], [87.314003, 155.0], [89.023201, 338.0], [98.524597, 187.0], [99.7883, 201.0], [101.023499, 206.0], [111.007401, 157.0], [113.022301, 265.0], [127.099998, 184.0], [310.102112, 198.0], [379.122803, 199.0], [391.12619, 249.0], [409.133911, 949.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dicoumaroyl Spermidine (delta mass: 350.2093 Da; putative annotation: N/A; putative formula: C20H30O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342793", "EXTRACTSCAN": "21254", "SCANS": "21254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0002900000-402592d2b40aeb49d747"}, "peaks": [[119.051903, 15.0], [145.0298, 10.0], [290.186615, 12.0], [316.16449, 182.0], [317.164001, 20.0], [348.195404, 17.0], [349.19281, 23.0], [349.207794, 16.0], [350.106293, 11.0], [436.224487, 999.0], [437.232513, 70.0], [438.227997, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 750.4552 Da; putative annotation: N/A; putative formula: C54H58N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.501000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:3005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342794", "EXTRACTSCAN": "21255", "SCANS": "21255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9600000001-3132b73607845319a356"}, "peaks": [[71.012001, 960.0], [72.991402, 177.0], [73.027802, 343.0], [75.007202, 483.0], [80.054001, 106.0], [85.027802, 999.0], [87.007202, 480.0], [87.043503, 218.0], [89.022598, 182.0], [99.007202, 518.0], [101.022697, 336.0], [113.022903, 807.0], [115.038696, 410.0], [118.758598, 110.0], [131.033401, 613.0], [131.428299, 114.0], [137.408005, 115.0], [143.033707, 351.0], [145.048492, 151.0], [152.993103, 125.0], [178.906097, 110.0], [205.070801, 264.0], [217.324997, 151.0], [344.124115, 134.0], [375.480988, 129.0], [427.774414, 133.0], [911.496094, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 162.0542 Da; putative annotation: MANNOSE; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:5801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342795", "EXTRACTSCAN": "21256", "SCANS": "21256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0716-4930000000-8d6c69f0e5095aa455a8"}, "peaks": [[57.033501, 120.0], [59.0117, 561.0], [61.982601, 120.0], [69.031097, 120.0], [71.011398, 140.0], [72.989799, 561.0], [73.602203, 120.0], [83.009697, 120.0], [85.0243, 140.0], [89.019997, 561.0], [95.019798, 140.0], [101.027199, 140.0], [103.000198, 281.0], [111.006104, 120.0], [113.024498, 929.0], [115.002296, 120.0], [124.282204, 120.0], [124.482803, 120.0], [129.010895, 120.0], [131.034897, 281.0], [133.011398, 281.0], [135.5224, 120.0], [138.0569, 120.0], [138.994797, 120.0], [145.020203, 120.0], [149.0401, 120.0], [156.533493, 120.0], [157.015701, 120.0], [159.029602, 120.0], [166.985001, 120.0], [173.048401, 120.0], [174.645706, 120.0], [175.026596, 281.0], [178.057205, 120.0], [180.8983, 120.0], [192.442596, 120.0], [193.031906, 999.0], [193.893906, 120.0], [217.037003, 120.0], [221.197601, 120.0], [235.052704, 140.0], [238.792801, 120.0], [238.979599, 120.0], [239.210007, 120.0], [240.078003, 120.0], [277.054688, 742.0], [281.038605, 120.0], [295.074707, 421.0], [295.192993, 120.0], [355.083801, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 189.9403 Da; putative annotation: N/A; putative formula: C6H6O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342796", "EXTRACTSCAN": "21257", "SCANS": "21257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-7697000000-a7d43b4c96efec841226"}, "peaks": [[57.033501, 53.0], [59.012901, 372.0], [71.012802, 167.0], [72.991798, 74.0], [73.028397, 72.0], [83.049103, 49.0], [85.028297, 68.0], [87.007698, 57.0], [87.043999, 30.0], [89.023499, 146.0], [97.028397, 35.0], [99.0439, 50.0], [101.023399, 94.0], [109.0644, 34.0], [111.044403, 28.0], [112.984398, 31.0], [113.023102, 110.0], [113.059898, 27.0], [115.039001, 40.0], [119.033699, 31.0], [123.043999, 46.0], [125.023499, 29.0], [125.059799, 43.0], [127.075203, 30.0], [135.044693, 31.0], [139.075302, 31.0], [151.075897, 31.0], [153.054504, 28.0], [161.944794, 33.0], [162.952805, 282.0], [164.949402, 40.0], [165.091293, 28.0], [175.111496, 30.0], [177.090698, 35.0], [190.947906, 30.0], [204.963699, 29.0], [205.934601, 39.0], [206.943298, 814.0], [207.946701, 83.0], [208.940598, 145.0], [220.423904, 63.0], [220.960297, 32.0], [248.9543, 247.0], [278.965515, 29.0], [308.977509, 80.0], [325.165314, 36.0], [368.996704, 999.0], [369.11319, 37.0], [369.15451, 40.0], [369.194305, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 1098.0076 Da; putative annotation: N/A; putative formula: C66H135N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1291.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G5_RG5_01_8293:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342797", "EXTRACTSCAN": "21258", "SCANS": "21258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-7b5ab92730bb1128cfa1"}, "peaks": [[71.014603, 34.0], [72.996696, 42.0], [73.032402, 22.0], [76.745499, 27.0], [85.025497, 25.0], [89.023003, 44.0], [90.027603, 20.0], [95.012497, 19.0], [101.021599, 28.0], [103.0028, 153.0], [113.022202, 355.0], [115.002403, 24.0], [131.035004, 131.0], [133.010803, 98.0], [145.055801, 21.0], [153.015793, 50.0], [154.997803, 213.0], [157.009003, 42.0], [161.046494, 21.0], [163.036896, 32.0], [166.996902, 61.0], [175.022507, 45.0], [193.035599, 999.0], [194.041, 18.0], [205.068604, 22.0], [215.011093, 39.0], [219.0065, 19.0], [227.056396, 26.0], [243.047897, 34.0], [288.991913, 30.0], [337.118011, 162.0], [338.118805, 30.0], [437.307007, 23.0], [447.136688, 21.0], [455.314789, 99.0], [456.314392, 36.0], [499.165588, 41.0], [500.319885, 19.0], [517.331177, 19.0], [553.150085, 24.0], [568.91272, 20.0], [595.153076, 32.0], [607.593384, 18.0], [620.416809, 44.0], [693.351624, 46.0], [715.341614, 56.0], [716.36377, 20.0], [1279.562012, 306.0], [1280.570557, 196.0], [1281.594727, 37.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 382.1487 Da; putative annotation: N/A; putative formula: C26H23OP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342798", "EXTRACTSCAN": "21259", "SCANS": "21259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-9740000000-6cc4194364e74eaacc16"}, "peaks": [[59.012798, 290.0], [71.012802, 363.0], [72.991898, 227.0], [73.028503, 142.0], [75.007797, 418.0], [83.012901, 375.0], [85.028603, 460.0], [89.023201, 202.0], [95.012901, 193.0], [97.028397, 176.0], [99.007599, 265.0], [99.044403, 199.0], [101.023201, 399.0], [103.002899, 185.0], [107.892403, 181.0], [113.023598, 999.0], [143.034698, 218.0], [179.055099, 259.0], [189.040298, 618.0], [219.563599, 963.0], [249.061996, 499.0], [273.360992, 172.0], [303.153595, 279.0], [543.195374, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 296.141 Da; putative annotation: N/A; putative formula: C19H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:9933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342799", "EXTRACTSCAN": "21260", "SCANS": "21260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9400000000-1557cb03a0324c8e6d4d"}, "peaks": [[50.507702, 49.0], [54.183701, 50.0], [57.971298, 53.0], [59.013, 89.0], [59.482899, 57.0], [67.752098, 64.0], [71.013, 80.0], [72.992401, 114.0], [73.875603, 55.0], [75.008003, 999.0], [83.012703, 75.0], [83.049599, 140.0], [89.024002, 157.0], [89.570702, 62.0], [91.913101, 251.0], [115.370399, 63.0], [120.410896, 62.0], [133.187897, 62.0], [161.168594, 66.0], [169.014008, 176.0], [172.601196, 70.0], [180.413605, 61.0], [189.092102, 420.0], [189.252396, 64.0], [190.094894, 78.0], [295.133606, 215.0], [322.408203, 76.0], [369.857513, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-, (2R,3S)- (delta mass: 35.9758 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_203_EF43-TxCtrl-NH4NO3-Norig-w5-12h_3__233:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342800", "EXTRACTSCAN": "21261", "SCANS": "21261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-1090000000-a49b2f591bf5fb7bb7eb"}, "peaks": [[59.012901, 290.0], [61.987301, 16.0], [196.993301, 24.0], [204.988998, 15.0], [209.002304, 16.0], [209.1539, 999.0], [215.004501, 17.0], [228.988495, 23.0], [229.022202, 31.0], [248.994995, 23.0], [251.049393, 14.0], [253.1436, 863.0], [288.985504, 31.0], [289.179901, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 312.0238 Da; putative annotation: N/A; putative formula: C4H8N8O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC3-0803-NEG:scan:1776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342801", "EXTRACTSCAN": "21262", "SCANS": "21262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g3-1196060000-13dd588fbde620121a7e"}, "peaks": [[96.970596, 194.0], [138.978394, 87.0], [198.997299, 87.0], [259.019897, 631.0], [273.043793, 81.0], [289.038513, 623.0], [360.974701, 444.0], [390.973602, 583.0], [571.03833, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 57.9583 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF7-07312018-3:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342802", "EXTRACTSCAN": "21263", "SCANS": "21263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-5489000000-75ff4e33f7cf4b818f21"}, "peaks": [[78.959503, 999.0], [96.974403, 161.0], [102.956902, 161.0], [150.986801, 161.0], [162.969406, 161.0], [168.985504, 161.0], [190.970596, 161.0], [208.662506, 161.0], [210.997803, 322.0], [218.018997, 161.0], [233.022202, 161.0], [252.997696, 161.0], [263.056488, 161.0], [272.870392, 161.0], [280.022095, 161.0], [283.983398, 161.0], [301.032013, 161.0], [302.0224, 161.0], [323.037903, 645.0], [328.961395, 161.0], [344.998688, 322.0], [353.674011, 161.0], [380.974304, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 35.982 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_05:scan:866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342803", "EXTRACTSCAN": "21264", "SCANS": "21264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0490000000-0af388740b358e7ec9fc"}, "peaks": [[56.926102, 20.0], [76.957497, 21.0], [85.535896, 20.0], [96.958504, 76.0], [113.022797, 632.0], [116.896698, 19.0], [139.001694, 28.0], [151.001404, 35.0], [157.012497, 82.0], [202.999603, 92.0], [229.033997, 999.0], [229.053696, 18.0], [265.011993, 83.0], [265.146912, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 324.1059 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342804", "EXTRACTSCAN": "21265", "SCANS": "21265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1902012000-df3bfab688374c15cbd3"}, "peaks": [[89.023399, 256.0], [96.435303, 132.0], [101.024498, 267.0], [107.069901, 132.0], [111.738503, 150.0], [113.0242, 231.0], [142.060593, 144.0], [161.0448, 163.0], [173.530197, 312.0], [173.549301, 999.0], [179.054794, 385.0], [271.632294, 162.0], [341.105103, 274.0], [383.117188, 425.0], [451.200897, 133.0], [513.443787, 179.0], [579.41803, 181.0], [614.70697, 152.0], [665.210999, 648.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 198.1619 Da; putative annotation: N/A; putative formula: C12H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_Top10_NEG:scan:1280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342805", "EXTRACTSCAN": "21266", "SCANS": "21266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r2-7922000000-eb744aa6aa890d93c079"}, "peaks": [[57.033199, 300.0], [57.0336, 536.0], [57.034, 740.0], [57.034401, 617.0], [57.034901, 359.0], [59.012901, 256.0], [59.013302, 314.0], [59.013699, 226.0], [71.012901, 231.0], [71.013496, 307.0], [71.014099, 235.0], [79.956299, 252.0], [79.957001, 403.0], [79.957703, 441.0], [79.958397, 288.0], [85.028, 285.0], [85.028702, 498.0], [85.029503, 667.0], [85.030197, 535.0], [85.030998, 309.0], [113.022202, 396.0], [113.0233, 709.0], [113.024399, 969.0], [113.025597, 795.0], [113.026703, 472.0], [121.028099, 338.0], [121.029404, 524.0], [121.030701, 519.0], [121.031898, 327.0], [179.068497, 200.0], [179.070801, 317.0], [179.073105, 301.0], [197.148895, 323.0], [197.151505, 655.0], [197.154099, 999.0], [197.156799, 962.0], [197.159393, 607.0], [197.162003, 276.0], [259.019012, 266.0], [259.02301, 500.0], [259.026886, 715.0], [259.030914, 626.0], [259.03479, 382.0], [373.079315, 194.0], [373.08609, 413.0], [373.092987, 646.0], [373.099792, 631.0], [373.106598, 399.0], [373.257507, 265.0], [373.264313, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 397.3194 Da; putative annotation: N/A; putative formula: C23H43NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H3:scan:1663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342806", "EXTRACTSCAN": "21267", "SCANS": "21267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9601000000-988c498e6a83d16ceccb"}, "peaks": [[59.0131, 847.0], [65.361298, 234.0], [71.013298, 714.0], [87.527603, 236.0], [89.0243, 999.0], [92.705399, 222.0], [95.026398, 302.0], [101.024696, 850.0], [102.480598, 270.0], [103.385399, 232.0], [108.344002, 319.0], [119.034897, 415.0], [135.140594, 277.0], [161.0065, 266.0], [281.286896, 262.0], [352.323914, 493.0], [396.314514, 294.0], [438.530914, 295.0], [535.049011, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 17.0046 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:215_p2_240min_VM_UR_Claudia_r1_DDA_NEG:scan:126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342807", "EXTRACTSCAN": "21268", "SCANS": "21268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-288f3ae83c3b7874b733"}, "peaks": [[53.9711, 11.0], [53.983101, 21.0], [53.988201, 10.0], [53.992001, 13.0], [53.995098, 16.0], [54.0, 18.0], [54.005199, 22.0], [54.013699, 19.0], [54.0228, 10.0], [54.028198, 11.0], [54.048199, 11.0], [54.059502, 10.0], [54.071301, 10.0], [59.014099, 49.0], [69.034798, 12.0], [69.334801, 12.0], [69.349998, 12.0], [69.352798, 11.0], [69.375504, 11.0], [71.014, 18.0], [83.013901, 12.0], [85.029602, 46.0], [85.352203, 11.0], [89.024498, 36.0], [92.328697, 14.0], [97.029602, 73.0], [101.024696, 15.0], [131.034897, 122.0], [143.035202, 19.0], [161.045303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 302.1158 Da; putative annotation: N/A; putative formula: C10H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F2_neg_2:scan:1681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342808", "EXTRACTSCAN": "21269", "SCANS": "21269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9830200000-54567ca5d37cfeb15ed5"}, "peaks": [[57.033501, 372.0], [59.012901, 519.0], [71.012802, 299.0], [72.991997, 558.0], [73.028397, 750.0], [75.007797, 305.0], [79.956398, 213.0], [80.963997, 294.0], [83.012703, 251.0], [85.028397, 455.0], [87.007599, 406.0], [95.049301, 224.0], [97.028397, 272.0], [99.007698, 181.0], [99.043999, 287.0], [101.023102, 196.0], [110.023903, 185.0], [111.0075, 198.0], [111.044098, 348.0], [113.023598, 314.0], [113.059601, 253.0], [115.039101, 190.0], [116.927597, 385.0], [121.064796, 207.0], [124.039597, 194.0], [125.023399, 330.0], [137.0233, 208.0], [137.059692, 233.0], [141.055099, 189.0], [160.841293, 276.0], [163.076294, 190.0], [165.055206, 257.0], [175.075302, 231.0], [187.0755, 327.0], [189.0914, 316.0], [199.076202, 245.0], [201.092102, 226.0], [205.086395, 202.0], [215.107101, 238.0], [225.881104, 279.0], [227.106705, 227.0], [255.102295, 182.0], [281.118988, 215.0], [285.113098, 215.0], [287.131592, 186.0], [301.111786, 217.0], [419.139404, 236.0], [433.153107, 216.0], [451.208801, 255.0], [495.145691, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 732.411 Da; putative annotation: N/A; putative formula: C42H52N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "913.483000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:9023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342809", "EXTRACTSCAN": "21270", "SCANS": "21270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-4902000020-bec1396f619513515257"}, "peaks": [[63.908699, 145.0], [66.203903, 124.0], [71.013, 357.0], [81.782799, 125.0], [88.559303, 132.0], [89.023499, 657.0], [97.045097, 160.0], [101.023697, 778.0], [101.026901, 144.0], [103.039398, 164.0], [108.730003, 154.0], [112.574203, 147.0], [113.023499, 339.0], [119.034103, 443.0], [122.6474, 160.0], [124.647202, 136.0], [124.652199, 148.0], [127.001198, 141.0], [131.0345, 166.0], [143.033997, 369.0], [145.928497, 174.0], [163.060806, 324.0], [291.233093, 143.0], [303.510712, 623.0], [313.453613, 153.0], [352.483002, 154.0], [361.520203, 146.0], [675.026184, 159.0], [721.418579, 279.0], [867.47583, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.3227 Da; putative annotation: N/A; putative formula: C35H48N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.379000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342810", "EXTRACTSCAN": "21271", "SCANS": "21271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5931000010-311bac619fb1c6717fc6"}, "peaks": [[58.804298, 98.0], [59.012798, 212.0], [64.1287, 100.0], [64.909401, 113.0], [67.6008, 101.0], [69.717598, 97.0], [70.406898, 94.0], [71.225502, 106.0], [73.028397, 208.0], [85.028198, 120.0], [89.023102, 129.0], [100.504997, 97.0], [101.023201, 999.0], [112.452301, 116.0], [113.023201, 141.0], [115.038803, 135.0], [119.0336, 165.0], [143.033997, 167.0], [147.405594, 120.0], [161.044296, 236.0], [163.059906, 196.0], [205.070908, 259.0], [219.679596, 146.0], [223.469604, 119.0], [247.081696, 292.0], [301.394501, 130.0], [303.505707, 158.0], [358.50351, 122.0], [473.453613, 132.0], [496.814697, 119.0], [530.40741, 129.0], [685.741516, 114.0], [807.401917, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 119.0024 Da; putative annotation: N/A; putative formula: C5H2N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_3:scan:1936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342811", "EXTRACTSCAN": "21272", "SCANS": "21272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-1947200000-08750a77dab2d36059d9"}, "peaks": [[61.988998, 266.0], [128.035904, 989.0], [143.048599, 310.0], [160.005997, 66.0], [177.031204, 69.0], [179.046204, 208.0], [272.088593, 813.0], [304.054688, 136.0], [304.075104, 181.0], [306.077301, 999.0], [425.083588, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 372.1663 Da; putative annotation: N/A; putative formula: C24H24N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8497:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342812", "EXTRACTSCAN": "21273", "SCANS": "21273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-2936326100-8860925fa63e73ef0917"}, "peaks": [[99.010101, 186.0], [99.043404, 669.0], [99.065598, 108.0], [101.019997, 228.0], [113.025902, 283.0], [119.036797, 275.0], [141.055801, 233.0], [143.031296, 326.0], [149.0215, 167.0], [161.046097, 706.0], [179.056198, 468.0], [180.037506, 102.0], [189.081406, 303.0], [221.059006, 589.0], [223.032501, 177.0], [225.076401, 181.0], [254.372299, 92.0], [263.075897, 179.0], [303.102905, 195.0], [305.094391, 438.0], [323.072205, 186.0], [323.110199, 510.0], [338.008911, 199.0], [341.113312, 337.0], [345.11499, 108.0], [379.009186, 145.0], [386.172211, 136.0], [449.132599, 76.0], [459.885712, 213.0], [461.174011, 174.0], [477.980408, 60.0], [478.102112, 205.0], [485.149109, 368.0], [491.202515, 145.0], [503.166504, 251.0], [511.195404, 157.0], [514.090393, 99.0], [567.2146, 343.0], [577.759277, 121.0], [607.189514, 208.0], [611.18042, 114.0], [629.151672, 214.0], [629.195007, 457.0], [647.197876, 999.0], [666.410278, 126.0], [667.218872, 158.0], [694.24762, 66.0], [729.257385, 263.0], [747.260071, 135.0], [830.30603, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305197 Harmol (delta mass: 62.9919 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_95NEG:scan:2738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342813", "EXTRACTSCAN": "21274", "SCANS": "21274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-bf211cdcc47f76e6a0c4"}, "peaks": [[51.143101, 27.0], [54.4076, 27.0], [59.0826, 23.0], [60.624599, 25.0], [61.988602, 137.0], [70.427002, 26.0], [73.100502, 26.0], [85.471802, 31.0], [91.383499, 24.0], [93.376801, 25.0], [98.025101, 41.0], [102.038902, 26.0], [124.4487, 29.0], [134.923904, 27.0], [135.7211, 30.0], [147.046097, 60.0], [151.755905, 31.0], [154.050705, 286.0], [155.120895, 27.0], [160.062805, 43.0], [163.952606, 30.0], [164.072906, 186.0], [169.074493, 72.0], [191.947906, 89.0], [197.069504, 999.0], [216.0569, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-L-gulonic acid (delta mass: 806.4345 Da; putative annotation: N/A; putative formula: C37H66N4O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-15-Neg_01_5829:scan:4048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342814", "EXTRACTSCAN": "21275", "SCANS": "21275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0700100129-ee6c3248429c2943f616"}, "peaks": [[103.002701, 240.0], [104.777496, 35.0], [113.023903, 150.0], [129.021805, 80.0], [131.036606, 78.0], [149.034897, 80.0], [156.210999, 29.0], [192.8405, 63.0], [192.891403, 30.0], [193.036301, 756.0], [193.185806, 47.0], [193.341003, 30.0], [193.820404, 32.0], [247.893494, 39.0], [250.0233, 29.0], [305.087402, 102.0], [379.918915, 48.0], [455.315613, 140.0], [456.317688, 156.0], [457.651489, 83.0], [516.899902, 89.0], [517.30603, 54.0], [729.881592, 92.0], [734.417297, 60.0], [761.414001, 111.0], [789.133179, 62.0], [810.328796, 39.0], [843.28302, 35.0], [855.41272, 47.0], [856.408081, 39.0], [857.397095, 50.0], [858.404175, 90.0], [897.411499, 165.0], [898.013916, 30.0], [905.03302, 57.0], [937.451477, 51.0], [939.462097, 44.0], [957.465576, 99.0], [957.557373, 32.0], [958.470581, 122.0], [958.676514, 44.0], [984.953491, 59.0], [997.423279, 80.0], [998.139771, 35.0], [998.325195, 51.0], [998.722595, 45.0], [999.440674, 999.0], [999.764221, 50.0], [999.846802, 33.0], [999.93689, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 153.0437 Da; putative annotation: N/A; putative formula: C8H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:2109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342815", "EXTRACTSCAN": "21276", "SCANS": "21276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-de9449d342f872b4226e"}, "peaks": [[80.963699, 41.0], [107.048897, 45.0], [121.028503, 46.0], [126.054901, 157.0], [135.044205, 171.0], [146.060394, 37.0], [148.076004, 999.0], [166.026794, 14.0], [180.066406, 20.0], [192.066193, 60.0], [275.141815, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 894.4754 Da; putative annotation: N/A; putative formula: C54H72O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1073.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342816", "EXTRACTSCAN": "21277", "SCANS": "21277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h09-7901000160-5da8c3d35edd9ff0c183"}, "peaks": [[85.028198, 158.0], [88.555, 51.0], [89.0233, 458.0], [95.012497, 88.0], [97.509003, 57.0], [101.023399, 306.0], [103.022903, 47.0], [113.023399, 458.0], [116.927696, 59.0], [119.033699, 75.0], [131.033905, 56.0], [143.034103, 128.0], [161.0448, 242.0], [179.054504, 93.0], [303.144409, 207.0], [480.615509, 55.0], [651.979614, 52.0], [713.444214, 162.0], [720.918884, 51.0], [875.502319, 999.0], [1037.557129, 286.0], [1073.521362, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 812.457 Da; putative annotation: N/A; putative formula: C43H64N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "973.503000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342817", "EXTRACTSCAN": "21278", "SCANS": "21278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-8930000100-12bd1389526924a502a4"}, "peaks": [[67.761101, 106.0], [71.012802, 962.0], [80.666702, 116.0], [83.012703, 156.0], [85.028702, 141.0], [85.195602, 104.0], [89.023399, 999.0], [101.0233, 564.0], [113.023499, 515.0], [116.761101, 117.0], [124.0159, 227.0], [125.023804, 243.0], [131.034103, 138.0], [142.025696, 161.0], [143.033905, 133.0], [150.977203, 112.0], [161.045197, 544.0], [220.566696, 576.0], [223.476593, 111.0], [249.585495, 119.0], [249.965302, 108.0], [279.732513, 119.0], [303.1474, 132.0], [329.240204, 134.0], [471.346985, 174.0], [492.809387, 130.0], [540.950378, 117.0], [615.390381, 170.0], [747.43219, 173.0], [765.436584, 213.0], [777.444275, 157.0], [927.494629, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 764.4361 Da; putative annotation: N/A; putative formula: C42H60N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342818", "EXTRACTSCAN": "21279", "SCANS": "21279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9802000100-0c1bba7ad708b91e71f8"}, "peaks": [[66.873497, 178.0], [71.012901, 999.0], [85.028397, 290.0], [86.978203, 175.0], [87.695999, 162.0], [89.0233, 763.0], [95.645302, 177.0], [96.958603, 215.0], [101.023399, 641.0], [113.0233, 630.0], [124.015099, 358.0], [125.023697, 298.0], [143.035095, 175.0], [161.044403, 638.0], [299.773804, 187.0], [303.132812, 400.0], [303.171112, 251.0], [348.44281, 191.0], [507.096497, 216.0], [719.138916, 226.0], [761.068176, 214.0], [763.040283, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 602.6878 Da; putative annotation: N/A; putative formula: C42H86N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.710000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_1_NEG_C18:scan:13837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342819", "EXTRACTSCAN": "21280", "SCANS": "21280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1190000000-ce999c7baa087bad853c"}, "peaks": [[51.035801, 17.0], [51.838902, 16.0], [75.784103, 16.0], [78.9589, 618.0], [96.969498, 183.0], [100.3545, 21.0], [112.258904, 18.0], [126.095596, 17.0], [141.014206, 17.0], [145.310806, 21.0], [152.995895, 510.0], [168.043793, 45.0], [171.007507, 26.0], [178.277893, 44.0], [178.296097, 31.0], [178.820694, 15.0], [187.468399, 16.0], [218.678207, 17.0], [223.001801, 263.0], [241.012604, 881.0], [241.040405, 23.0], [255.2341, 22.0], [259.023285, 84.0], [279.198608, 38.0], [279.233887, 932.0], [280.237488, 62.0], [281.249512, 812.0], [282.252289, 44.0], [283.228485, 30.0], [283.265106, 999.0], [284.268097, 56.0], [297.039215, 99.0], [307.264099, 46.0], [315.047913, 30.0], [417.243713, 63.0], [419.259613, 125.0], [579.296509, 30.0], [581.312927, 66.0], [623.036621, 18.0], [861.553406, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-deoxyguanosine CollisionEnergy:102040 (delta mass: 267.0967 Da; putative annotation: N/A; putative formula: C10H13N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342820", "EXTRACTSCAN": "21281", "SCANS": "21281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0190000000-1321e610322c32a4ba47"}, "peaks": [[150.042206, 145.0], [176.057907, 10.0], [202.078796, 153.0], [202.0961, 20.0], [202.1008, 17.0], [266.0896, 999.0], [266.102203, 17.0], [533.186523, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 155.0699 Da; putative annotation: N/A; putative formula: C6H9N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342821", "EXTRACTSCAN": "21282", "SCANS": "21282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0933310000-8baf564fe45b33f49ad4"}, "peaks": [[85.031898, 25.0], [89.025497, 39.0], [93.046204, 60.0], [95.016098, 13.0], [96.969704, 26.0], [97.030296, 17.0], [101.024696, 43.0], [113.024597, 164.0], [119.033699, 47.0], [132.030106, 12.0], [136.0522, 22.0], [137.0354, 70.0], [143.035202, 32.0], [145.097107, 12.0], [149.051605, 12.0], [154.011093, 31.0], [154.062607, 999.0], [159.032501, 13.0], [161.045502, 225.0], [179.055405, 193.0], [216.930206, 31.0], [221.065903, 288.0], [226.071396, 11.0], [226.084503, 76.0], [228.134796, 23.0], [259.022614, 11.0], [261.862915, 11.0], [263.076691, 69.0], [270.162292, 55.0], [272.162109, 11.0], [278.872894, 17.0], [281.088104, 67.0], [314.885895, 24.0], [316.113495, 122.0], [316.144287, 33.0], [316.205902, 15.0], [318.821411, 15.0], [341.097687, 54.0], [341.112793, 94.0], [383.120087, 395.0], [425.127594, 497.0], [443.138794, 176.0], [461.180206, 14.0], [462.012512, 11.0], [485.15451, 70.0], [503.161102, 276.0], [503.196594, 19.0], [538.108826, 16.0], [658.215271, 32.0], [658.246277, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 58.042 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_H12:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342822", "EXTRACTSCAN": "21283", "SCANS": "21283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0629-4950000000-ba96e459f1a720d281ab"}, "peaks": [[51.6581, 137.0], [57.033798, 460.0], [59.013199, 296.0], [65.3535, 180.0], [74.061996, 167.0], [83.049797, 486.0], [85.029099, 294.0], [93.952797, 163.0], [94.621597, 174.0], [97.065903, 258.0], [100.791603, 180.0], [101.4804, 189.0], [109.065903, 280.0], [121.065804, 302.0], [123.045197, 547.0], [123.081299, 282.0], [125.060799, 480.0], [139.076599, 767.0], [139.113907, 224.0], [141.055496, 219.0], [170.296005, 184.0], [171.104004, 322.0], [175.671906, 198.0], [179.144806, 318.0], [188.059402, 170.0], [189.200104, 191.0], [205.123993, 613.0], [217.360992, 222.0], [223.134201, 678.0], [249.112701, 227.0], [267.085907, 200.0], [267.123596, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 678.7712 Da; putative annotation: N/A; putative formula: C8H23NO5P14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "934.869000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC13:scan:27729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342823", "EXTRACTSCAN": "21284", "SCANS": "21284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-9f317f2140db1f920722"}, "peaks": [[255.231003, 287.0], [255.231003, 722.0], [255.233597, 873.0], [256.099915, 244.0], [256.232086, 715.0], [256.232086, 906.0], [256.237213, 97.0], [284.263397, 999.0], [285.250092, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 152.0479 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_086:scan:1833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342824", "EXTRACTSCAN": "21285", "SCANS": "21285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-7900000000-5572e08a1c9210b8554f"}, "peaks": [[57.0336, 619.0], [59.012901, 960.0], [69.033997, 230.0], [71.012604, 477.0], [71.0494, 353.0], [72.991898, 999.0], [73.028503, 749.0], [75.007401, 248.0], [80.964104, 522.0], [81.033203, 212.0], [83.048698, 417.0], [85.028198, 515.0], [87.007401, 840.0], [87.0438, 732.0], [95.048698, 297.0], [97.028397, 331.0], [97.064697, 401.0], [99.043999, 371.0], [101.023804, 281.0], [107.049301, 267.0], [109.0644, 480.0], [111.0439, 489.0], [111.081001, 459.0], [113.022697, 505.0], [113.059402, 428.0], [115.039101, 319.0], [121.065201, 297.0], [123.045601, 300.0], [125.023804, 334.0], [125.059196, 776.0], [127.0383, 342.0], [127.074997, 248.0], [135.081207, 450.0], [137.059692, 280.0], [137.0961, 214.0], [139.074905, 319.0], [141.054596, 348.0], [149.0961, 277.0], [151.074707, 359.0], [151.110306, 487.0], [153.055603, 304.0], [153.090897, 228.0], [155.070694, 228.0], [165.057297, 214.0], [165.088394, 220.0], [167.071198, 206.0], [167.105194, 230.0], [169.048599, 257.0], [177.091293, 445.0], [195.101898, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 498.32 Da; putative annotation: N/A; putative formula: C28H50O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5D_neg:scan:4115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342825", "EXTRACTSCAN": "21286", "SCANS": "21286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vr-9802000000-5c47d14be02f283a4edf"}, "peaks": [[57.033401, 28.0], [59.012798, 784.0], [61.987301, 24.0], [68.994797, 630.0], [71.012901, 381.0], [72.016296, 22.0], [72.991997, 21.0], [73.028297, 24.0], [83.012802, 21.0], [85.028397, 52.0], [87.0075, 27.0], [89.023399, 681.0], [90.026703, 26.0], [99.007797, 91.0], [101.023399, 395.0], [112.984596, 999.0], [113.023399, 171.0], [113.987297, 27.0], [115.075401, 172.0], [119.033997, 516.0], [120.037102, 20.0], [131.0336, 24.0], [143.033905, 42.0], [150.067703, 20.0], [161.044403, 41.0], [167.107498, 78.0], [179.055496, 207.0], [217.293106, 67.0], [283.192596, 66.0], [285.185486, 24.0], [289.14389, 22.0], [291.158386, 20.0], [301.180695, 25.0], [303.281403, 20.0], [313.143188, 25.0], [313.181091, 62.0], [314.183807, 19.0], [315.161011, 23.0], [315.196289, 69.0], [319.191315, 19.0], [329.175903, 50.0], [331.1922, 59.0], [333.205994, 20.0], [345.169189, 69.0], [346.174103, 19.0], [347.186188, 41.0], [349.202515, 27.0], [363.179901, 65.0], [365.197113, 28.0], [677.377625, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 94.0425 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086631:20190730_ZURICH_NEG_AR16_wk40:scan:744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342826", "EXTRACTSCAN": "21287", "SCANS": "21287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-6940000000-17bfb1a3a38c8d3b15aa"}, "peaks": [[57.034, 204.0], [59.013401, 593.0], [71.013496, 355.0], [72.992897, 458.0], [73.029297, 269.0], [75.008499, 257.0], [79.957298, 827.0], [80.965302, 362.0], [83.050201, 203.0], [85.029602, 396.0], [87.008797, 612.0], [89.024399, 283.0], [97.029503, 195.0], [99.008904, 259.0], [101.024696, 355.0], [109.066101, 194.0], [111.045303, 322.0], [113.024803, 395.0], [115.040199, 227.0], [123.045502, 227.0], [125.024597, 355.0], [125.061302, 207.0], [127.040604, 228.0], [131.035202, 292.0], [137.024597, 219.0], [137.061203, 250.0], [137.097702, 211.0], [139.041, 368.0], [139.076996, 197.0], [143.035294, 230.0], [151.040207, 199.0], [153.055801, 272.0], [155.035294, 209.0], [163.041702, 290.0], [163.076706, 516.0], [165.055405, 234.0], [165.067795, 204.0], [169.051102, 177.0], [179.047104, 229.0], [181.124298, 184.0], [183.012405, 265.0], [207.033493, 810.0], [207.067001, 237.0], [207.088104, 202.0], [225.076996, 179.0], [225.113403, 177.0], [243.032593, 390.0], [251.077606, 223.0], [287.058899, 999.0], [287.08139, 609.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 165.0792 Da; putative annotation: N/A; putative formula: C9H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:2138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342827", "EXTRACTSCAN": "21288", "SCANS": "21288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q1-9700000000-9640958d5764ecab2100"}, "peaks": [[50.053299, 124.0], [51.5438, 152.0], [59.012402, 632.0], [62.311501, 146.0], [65.524803, 171.0], [67.349197, 137.0], [71.012299, 229.0], [72.991798, 174.0], [75.007301, 195.0], [85.028, 637.0], [86.031403, 169.0], [89.0233, 153.0], [91.804802, 264.0], [96.043999, 509.0], [99.007599, 349.0], [113.023102, 623.0], [138.054901, 768.0], [140.070908, 282.0], [160.5634, 171.0], [164.070602, 303.0], [179.730392, 174.0], [182.081406, 999.0], [271.325409, 217.0], [350.886505, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 84.0573 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E36_NEG:scan:1616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342828", "EXTRACTSCAN": "21289", "SCANS": "21289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-8980000000-86719b5ad718d02a9029"}, "peaks": [[57.033199, 114.0], [59.012501, 733.0], [67.017502, 115.0], [68.996803, 94.0], [69.033096, 174.0], [71.012497, 510.0], [71.048798, 115.0], [72.277802, 87.0], [72.9916, 128.0], [73.028198, 95.0], [83.049202, 275.0], [85.028, 92.0], [93.032799, 84.0], [95.049004, 246.0], [97.028198, 563.0], [99.0439, 80.0], [101.022903, 117.0], [107.0494, 87.0], [109.027901, 111.0], [109.064201, 135.0], [111.0075, 282.0], [111.043503, 130.0], [111.080101, 95.0], [113.059898, 77.0], [123.080002, 89.0], [125.059502, 78.0], [127.038696, 229.0], [127.074997, 162.0], [137.059494, 107.0], [139.038498, 101.0], [139.075195, 107.0], [153.054794, 93.0], [153.090897, 242.0], [155.033798, 79.0], [155.070007, 82.0], [159.101898, 87.0], [171.028595, 909.0], [183.065094, 147.0], [197.080093, 146.0], [199.059906, 182.0], [215.018997, 824.0], [215.090897, 110.0], [227.055298, 226.0], [241.070999, 178.0], [241.107697, 88.0], [259.009399, 278.0], [259.042603, 98.0], [259.052612, 90.0], [259.082214, 999.0], [259.118286, 740.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HORDENINE (delta mass: 127.0719 Da; putative annotation: N/A; putative formula: CH5N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083535:OMICS_MHAE003_icMERS_36HRS_3_Lipid_021_NEG_17July17_Polaroid_HSST-T3-A923:scan:3237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342829", "EXTRACTSCAN": "21290", "SCANS": "21290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-a420b9228a3d482d82e3"}, "peaks": [[163.090698, 262.0], [164.102798, 287.0], [204.104202, 421.0], [228.311203, 221.0], [230.238907, 304.0], [231.1147, 461.0], [233.122101, 999.0], [249.312103, 385.0], [255.193802, 391.0], [273.133301, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 300.1069 Da; putative annotation: N/A; putative formula: C11H16N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:1746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342830", "EXTRACTSCAN": "21291", "SCANS": "21291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044j-6960300000-068660f8332a75543225"}, "peaks": [[70.028397, 29.0], [73.039497, 239.0], [74.023499, 89.0], [87.055, 46.0], [88.039299, 92.0], [91.797302, 34.0], [96.007896, 244.0], [96.9589, 110.0], [96.968399, 27.0], [98.023499, 218.0], [99.0187, 37.0], [110.023598, 40.0], [113.034698, 27.0], [114.054901, 95.0], [116.070602, 270.0], [123.055496, 40.0], [124.039398, 74.0], [127.050301, 116.0], [128.034805, 56.0], [129.102203, 22.0], [142.050095, 28.0], [144.076706, 59.0], [145.061203, 42.0], [151.050598, 43.0], [153.065994, 101.0], [154.013107, 25.0], [155.081696, 32.0], [163.050201, 83.0], [165.066803, 23.0], [167.045197, 59.0], [167.118195, 132.0], [169.097794, 30.0], [169.133896, 130.0], [170.056305, 47.0], [171.076904, 27.0], [184.071701, 34.0], [186.124496, 22.0], [200.139999, 28.0], [213.1241, 999.0], [222.124802, 22.0], [224.141006, 29.0], [225.051697, 41.0], [226.155396, 31.0], [267.100006, 24.0], [270.145813, 81.0], [341.1828, 89.0], [421.173401, 544.0], [469.243408, 92.0], [495.219696, 72.0], [513.231201, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 101.0568 Da; putative annotation: N/A; putative formula: C3H7N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S67_neg_1:scan:814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342831", "EXTRACTSCAN": "21292", "SCANS": "21292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fba-2910000000-95edd3beaab0f5a096c3"}, "peaks": [[55.0462, 16.0], [57.0336, 50.0], [58.028801, 132.0], [59.012798, 249.0], [63.234901, 16.0], [66.029404, 22.0], [71.0131, 21.0], [72.992104, 22.0], [80.964302, 72.0], [82.0289, 22.0], [84.044502, 218.0], [85.028297, 23.0], [93.0336, 84.0], [99.044296, 17.0], [100.039398, 941.0], [109.029099, 26.0], [121.028503, 424.0], [123.044296, 35.0], [125.059998, 18.0], [126.82, 18.0], [133.053497, 26.0], [133.065002, 19.0], [134.060196, 139.0], [135.044495, 44.0], [138.054993, 33.0], [145.028595, 84.0], [146.036499, 136.0], [146.081696, 25.0], [147.044403, 999.0], [161.023697, 24.0], [163.076004, 23.0], [173.061096, 21.0], [175.063705, 32.0], [176.071198, 837.0], [178.026596, 227.0], [188.072601, 26.0], [190.049805, 25.0], [191.107697, 18.0], [205.087097, 17.0], [215.107697, 26.0], [218.081894, 24.0], [219.993896, 63.0], [231.102493, 19.0], [233.095001, 18.0], [233.126999, 22.0], [259.099213, 45.0], [277.039093, 68.0], [277.076508, 122.0], [277.114197, 144.0], [277.147888, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 156.0422 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run175:scan:701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342832", "EXTRACTSCAN": "21293", "SCANS": "21293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9i-3975000000-6a29534f8362a6841c73"}, "peaks": [[59.013802, 124.0], [62.620499, 23.0], [69.365303, 25.0], [71.013802, 82.0], [74.017998, 25.0], [74.6987, 26.0], [83.050201, 49.0], [84.505402, 27.0], [89.024498, 262.0], [100.5839, 26.0], [101.024399, 93.0], [111.045097, 73.0], [113.024498, 110.0], [117.7313, 29.0], [119.035103, 200.0], [127.0037, 32.0], [127.0401, 212.0], [129.054901, 28.0], [131.035004, 45.0], [143.034698, 63.0], [145.944595, 28.0], [149.045807, 37.0], [155.035294, 53.0], [161.0457, 102.0], [173.496506, 46.0], [179.056198, 621.0], [193.634399, 29.0], [202.050507, 83.0], [202.078796, 903.0], [202.0961, 50.0], [202.101105, 87.0], [269.934113, 26.0], [289.092896, 321.0], [326.814087, 24.0], [335.098389, 999.0], [335.12149, 29.0], [335.133606, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0319 Da; putative annotation: Methyl 3,4-dihydroxybenzoate; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:6091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342833", "EXTRACTSCAN": "21294", "SCANS": "21294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-7921000000-a652fcd1a3fa9cc4606a"}, "peaks": [[52.5369, 63.0], [59.012901, 415.0], [60.237301, 70.0], [62.291302, 67.0], [66.539597, 69.0], [66.941101, 70.0], [71.0131, 212.0], [71.722298, 66.0], [72.579498, 59.0], [77.742897, 75.0], [79.6567, 65.0], [84.088699, 72.0], [84.342201, 84.0], [85.958504, 78.0], [89.023903, 360.0], [91.191299, 72.0], [91.912201, 78.0], [92.567101, 75.0], [101.0242, 275.0], [102.1595, 93.0], [106.493599, 75.0], [108.0215, 191.0], [113.0243, 127.0], [119.034897, 110.0], [123.045097, 226.0], [125.506302, 83.0], [130.048203, 79.0], [151.920898, 80.0], [152.011597, 93.0], [167.034698, 999.0], [168.038193, 100.0], [180.919403, 80.0], [209.045197, 371.0], [226.030197, 85.0], [232.670502, 82.0], [269.065887, 85.0], [300.607788, 79.0], [309.6539, 83.0], [329.088501, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tagatose (delta mass: 166.0991 Da; putative annotation: cis-Pinonic acid; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342834", "EXTRACTSCAN": "21295", "SCANS": "21295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-7921000000-489e64f1928d3e8a8b7e"}, "peaks": [[53.620602, 42.0], [57.033199, 67.0], [57.926601, 36.0], [58.004601, 57.0], [59.0126, 433.0], [64.820198, 35.0], [69.991699, 89.0], [71.012497, 437.0], [72.9916, 60.0], [75.007401, 55.0], [79.955902, 58.0], [80.907501, 45.0], [85.028, 109.0], [89.023102, 147.0], [95.012497, 46.0], [95.048698, 46.0], [96.958801, 172.0], [101.023003, 108.0], [109.027603, 45.0], [111.079903, 40.0], [113.022499, 132.0], [119.033699, 81.0], [121.776199, 44.0], [125.059303, 89.0], [136.988907, 39.0], [139.074905, 158.0], [151.038696, 68.0], [167.069702, 167.0], [183.101395, 999.0], [194.289597, 43.0], [197.116806, 189.0], [214.735397, 42.0], [225.112503, 278.0], [237.113007, 50.0], [255.123505, 111.0], [264.460297, 39.0], [297.474487, 44.0], [337.575897, 43.0], [345.099396, 162.0], [345.222687, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 648.2111 Da; putative annotation: STACHYOSE; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:14393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342835", "EXTRACTSCAN": "21296", "SCANS": "21296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-4900000001-622d093fd7c2ed02d047"}, "peaks": [[71.013901, 989.0], [89.024597, 999.0], [101.024902, 761.0], [110.039902, 376.0], [113.0252, 504.0], [125.024498, 445.0], [127.135399, 159.0], [143.035294, 307.0], [160.692001, 168.0], [161.0457, 260.0], [179.056503, 893.0], [180.059692, 187.0], [287.078888, 190.0], [323.100891, 268.0], [445.800293, 189.0], [503.16629, 182.0], [810.270386, 230.0], [989.344727, 870.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 1320.5327 Da; putative annotation: N/A; putative formula: C67H80N6O22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1823.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_GA6_01_3297:scan:303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342836", "EXTRACTSCAN": "21297", "SCANS": "21297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3911202233-8d63321fd5c1a70ded59"}, "peaks": [[71.014297, 91.0], [87.010696, 71.0], [89.028999, 111.0], [99.045601, 999.0], [100.049301, 65.0], [101.0252, 209.0], [113.023697, 626.0], [113.061401, 128.0], [119.035896, 166.0], [125.025299, 155.0], [131.033707, 122.0], [141.055298, 232.0], [143.034897, 505.0], [161.0457, 555.0], [179.055695, 632.0], [180.068497, 91.0], [203.057205, 167.0], [221.071503, 181.0], [243.090302, 99.0], [246.069, 104.0], [261.091705, 60.0], [263.079498, 74.0], [287.083191, 72.0], [303.109314, 56.0], [304.111603, 64.0], [305.087585, 154.0], [323.102203, 319.0], [345.1203, 95.0], [380.623199, 57.0], [407.13739, 56.0], [449.132294, 137.0], [467.145111, 354.0], [485.159485, 276.0], [549.18457, 136.0], [567.195496, 158.0], [585.208679, 80.0], [611.19043, 209.0], [629.199219, 352.0], [647.204712, 126.0], [649.241516, 65.0], [667.247375, 102.0], [711.238525, 724.0], [712.247192, 132.0], [729.247681, 232.0], [730.267578, 71.0], [811.292725, 845.0], [812.280579, 334.0], [829.301575, 213.0], [911.340881, 922.0], [912.343872, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-PHOSPHOGLUCONATE (delta mass: 164.034 Da; putative annotation: N/A; putative formula: C6H14O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:5855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342837", "EXTRACTSCAN": "21298", "SCANS": "21298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0290000000-3975d6b44fa2c5bd49aa"}, "peaks": [[50.733398, 136.0], [59.724998, 176.0], [71.6847, 181.0], [100.874603, 168.0], [101.986298, 166.0], [130.048294, 184.0], [133.574097, 171.0], [147.800293, 175.0], [149.560898, 164.0], [153.819595, 170.0], [197.139297, 202.0], [215.928802, 174.0], [217.014297, 841.0], [242.993393, 999.0], [249.040604, 351.0], [257.463409, 198.0], [261.004395, 935.0], [262.006805, 270.0], [275.019897, 264.0], [293.030914, 746.0], [364.683807, 194.0], [425.162109, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 156.1222 Da; putative annotation: N/A; putative formula: C4H12N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:POOLED_QC_NEG_2:scan:5411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342838", "EXTRACTSCAN": "21299", "SCANS": "21299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0192000000-28656dd739887e6e4ee4"}, "peaks": [[90.985703, 14.0], [96.959801, 10.0], [141.0923, 79.0], [181.085205, 32.0], [183.100403, 16.0], [185.081299, 32.0], [189.054398, 13.0], [207.0634, 100.0], [209.059998, 18.0], [209.079407, 999.0], [279.053589, 12.0], [297.153412, 60.0], [307.188293, 17.0], [347.152588, 10.0], [349.134003, 14.0], [365.158905, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 37.9927 Da; putative annotation: N/A; putative formula: CH-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab30_A5M_NEG_MS2_rep3:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342839", "EXTRACTSCAN": "21300", "SCANS": "21300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-8910000000-e0356eb63692e0413c06"}, "peaks": [[59.013599, 410.0], [71.013802, 253.0], [72.267097, 273.0], [72.993103, 136.0], [79.957603, 131.0], [80.917, 86.0], [80.965302, 143.0], [82.9963, 189.0], [83.013802, 30.0], [83.050499, 146.0], [85.029701, 106.0], [87.008904, 999.0], [89.024498, 350.0], [95.013901, 81.0], [96.960197, 77.0], [97.029602, 107.0], [99.009003, 321.0], [99.045502, 75.0], [109.0298, 103.0], [110.061203, 36.0], [110.975899, 681.0], [111.008698, 78.0], [111.045303, 42.0], [112.040604, 35.0], [113.024803, 82.0], [115.0037, 441.0], [117.019699, 96.0], [125.024696, 78.0], [125.873497, 248.0], [126.986099, 111.0], [127.004303, 44.0], [127.040497, 199.0], [128.0354, 44.0], [129.019699, 91.0], [139.003906, 35.0], [141.020004, 37.0], [142.998993, 192.0], [153.019501, 91.0], [153.056198, 74.0], [154.0513, 33.0], [157.8638, 122.0], [161.009399, 654.0], [168.948105, 76.0], [170.976196, 33.0], [171.029495, 117.0], [177.040695, 279.0], [214.975204, 32.0], [215.0177, 272.0], [215.053497, 162.0], [215.128799, 34.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 5.949 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No2_EtOAc_68_1_743_sub:scan:3008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342840", "EXTRACTSCAN": "21301", "SCANS": "21301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-0900000000-97f6aa0ae1ec7c7dbfbe"}, "peaks": [[119.242996, 671.0], [123.052597, 944.0], [151.039398, 643.0], [151.070602, 547.0], [152.052795, 876.0], [166.068695, 999.0], [169.045395, 807.0], [171.358902, 506.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 62.0045 Da; putative annotation: N/A; putative formula: H3N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS265:Person12_blood_youth_NEG:scan:616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342841", "EXTRACTSCAN": "21302", "SCANS": "21302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-241b68047ef8ed6c3476"}, "peaks": [[110.023804, 10.0], [110.024597, 19.0], [110.025497, 22.0], [110.026398, 18.0], [128.032196, 14.0], [128.033295, 60.0], [128.034393, 125.0], [128.035507, 172.0], [128.036606, 165.0], [128.037704, 111.0], [128.038803, 48.0], [196.058594, 14.0], [196.060699, 21.0], [196.062805, 21.0], [196.064896, 15.0], [240.041107, 33.0], [240.0439, 226.0], [240.046707, 576.0], [240.0495, 912.0], [240.052307, 999.0], [240.055099, 772.0], [240.057999, 400.0], [240.060806, 115.0], [266.024811, 11.0], [266.028107, 18.0], [266.031311, 20.0], [266.034607, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 13.9839 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_13_T10_NEG:scan:5487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342842", "EXTRACTSCAN": "21303", "SCANS": "21303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-7900000000-f047a42875d5b5385e49"}, "peaks": [[71.011902, 139.0], [71.012497, 408.0], [71.013, 711.0], [71.013603, 928.0], [71.014198, 710.0], [71.014702, 403.0], [72.991402, 365.0], [72.991997, 692.0], [72.992599, 998.0], [72.993202, 886.0], [72.993797, 543.0], [72.9944, 228.0], [85.027603, 201.0], [85.028297, 404.0], [85.029099, 596.0], [85.0298, 534.0], [85.030602, 328.0], [85.031303, 137.0], [101.022697, 115.0], [101.023697, 167.0], [101.024597, 180.0], [101.025597, 143.0], [113.0215, 201.0], [113.022697, 391.0], [113.023804, 570.0], [113.024902, 504.0], [113.0261, 306.0], [113.027199, 125.0], [114.932602, 128.0], [114.9338, 179.0], [114.934998, 180.0], [114.936096, 132.0], [161.041901, 258.0], [161.043793, 454.0], [161.045807, 584.0], [161.047699, 439.0], [161.049606, 243.0], [175.903397, 213.0], [175.905594, 428.0], [175.907806, 641.0], [175.910004, 590.0], [175.912201, 363.0], [175.914398, 155.0], [192.903397, 140.0], [192.905899, 451.0], [192.908493, 775.0], [192.910995, 999.0], [192.913498, 788.0], [192.916107, 469.0], [192.918594, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 132.0584 Da; putative annotation: N/A; putative formula: C2H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:1196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342843", "EXTRACTSCAN": "21304", "SCANS": "21304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-9830010000-6e874989e27541b4b369"}, "peaks": [[57.0336, 348.0], [59.013, 696.0], [69.033897, 195.0], [71.012901, 240.0], [71.0494, 163.0], [72.992104, 625.0], [73.028603, 329.0], [75.007698, 202.0], [80.964401, 303.0], [81.0336, 168.0], [83.048798, 273.0], [85.028603, 409.0], [87.007599, 415.0], [87.044403, 184.0], [96.959, 441.0], [97.028603, 167.0], [97.065002, 245.0], [99.007301, 178.0], [101.023598, 199.0], [109.064796, 174.0], [111.044296, 205.0], [113.023804, 287.0], [113.059502, 248.0], [114.031898, 167.0], [114.904404, 165.0], [115.039101, 311.0], [123.044098, 314.0], [123.080902, 251.0], [125.024002, 185.0], [125.059601, 223.0], [135.044403, 213.0], [135.080505, 243.0], [137.059494, 398.0], [137.095505, 188.0], [139.075897, 330.0], [149.060806, 264.0], [151.076401, 263.0], [177.091293, 256.0], [187.112305, 213.0], [191.1082, 234.0], [193.122696, 185.0], [200.593796, 166.0], [203.108505, 203.0], [219.039993, 898.0], [219.065903, 321.0], [245.117798, 225.0], [245.151001, 191.0], [302.014496, 166.0], [303.159912, 263.0], [501.151794, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 790.2496 Da; putative annotation: N/A; putative formula: C43H42N4O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC44:scan:485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342844", "EXTRACTSCAN": "21305", "SCANS": "21305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5910201102-ad98f1ab17a1bacdc2a3"}, "peaks": [[69.757202, 123.0], [70.473701, 136.0], [71.012199, 312.0], [71.835503, 122.0], [73.028, 291.0], [83.012398, 213.0], [89.022903, 267.0], [91.903099, 163.0], [97.027702, 190.0], [101.023102, 999.0], [113.023102, 146.0], [123.237801, 138.0], [133.315201, 149.0], [145.049301, 208.0], [145.105301, 150.0], [157.257004, 154.0], [161.045105, 875.0], [179.055603, 210.0], [193.181198, 163.0], [221.065308, 219.0], [224.035004, 143.0], [319.681885, 172.0], [427.1474, 731.0], [471.172394, 157.0], [487.160004, 167.0], [513.179626, 177.0], [577.293823, 157.0], [633.228516, 355.0], [753.261902, 232.0], [795.279724, 253.0], [951.293884, 988.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 896.4264 Da; putative annotation: N/A; putative formula: C55H56N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1045.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:12985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342845", "EXTRACTSCAN": "21306", "SCANS": "21306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9810000000-2dbe7c6b0c4054120bc8"}, "peaks": [[51.522301, 88.0], [58.814602, 84.0], [59.0131, 362.0], [60.5149, 88.0], [71.013298, 508.0], [83.527199, 125.0], [84.002502, 90.0], [87.0084, 253.0], [89.024101, 999.0], [91.913498, 254.0], [98.5093, 102.0], [98.898399, 112.0], [101.0243, 784.0], [112.689796, 133.0], [113.024597, 276.0], [119.035103, 236.0], [125.024597, 411.0], [128.987, 97.0], [131.035095, 238.0], [148.441605, 108.0], [161.0457, 144.0], [179.056198, 185.0], [185.116104, 100.0], [185.416397, 129.0], [253.654602, 103.0], [277.21759, 161.0], [293.212311, 154.0], [384.293915, 118.0], [468.728912, 120.0], [475.166992, 129.0], [542.763489, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 11.9998 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:9798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342846", "EXTRACTSCAN": "21307", "SCANS": "21307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdr-2952000000-7b3d33d8e80a06c5c52b"}, "peaks": [[50.642399, 24.0], [54.156399, 25.0], [56.797401, 22.0], [57.033901, 46.0], [63.3046, 28.0], [83.047401, 49.0], [83.049896, 763.0], [83.097, 28.0], [85.029297, 34.0], [91.912201, 35.0], [93.025101, 29.0], [95.050003, 36.0], [109.029503, 565.0], [114.111801, 25.0], [121.029602, 719.0], [121.523399, 24.0], [135.045303, 531.0], [136.048294, 64.0], [147.045197, 161.0], [161.024307, 54.0], [161.060593, 96.0], [163.076599, 83.0], [176.893997, 27.0], [177.055695, 999.0], [178.058594, 147.0], [179.071304, 64.0], [197.154602, 31.0], [203.071396, 985.0], [204.074707, 141.0], [205.087006, 626.0], [217.087204, 55.0], [237.113297, 341.0], [249.112701, 39.0], [255.969193, 30.0], [266.184814, 32.0], [300.998199, 56.0], [325.108093, 381.0], [326.111298, 162.0], [327.123596, 253.0], [357.026398, 36.0], [357.134888, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 586.1745 Da; putative annotation: N/A; putative formula: C22H34O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:6592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342847", "EXTRACTSCAN": "21308", "SCANS": "21308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-6955000000-e0ad73c6093b08eeebdc"}, "peaks": [[59.013599, 317.0], [71.013702, 560.0], [73.029404, 102.0], [74.703499, 95.0], [85.029198, 153.0], [87.009201, 103.0], [97.029198, 126.0], [101.024399, 277.0], [109.612999, 83.0], [113.024002, 181.0], [135.945404, 200.0], [141.0168, 145.0], [143.034805, 219.0], [153.017105, 141.0], [155.032593, 221.0], [160.228897, 84.0], [161.045898, 279.0], [179.056, 92.0], [201.733002, 95.0], [217.648193, 100.0], [217.668793, 193.0], [218.503998, 83.0], [221.066406, 246.0], [225.038101, 96.0], [225.155701, 82.0], [243.048904, 252.0], [302.654907, 80.0], [303.069611, 999.0], [309.220306, 93.0], [449.568604, 96.0], [463.4245, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 286.1572 Da; putative annotation: N/A; putative formula: C18H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ96_neg_1:scan:2640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342848", "EXTRACTSCAN": "21309", "SCANS": "21309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05y0-9623400000-2354ca359a2080ca6885"}, "peaks": [[55.826401, 112.0], [57.033501, 269.0], [57.914101, 112.0], [59.012798, 534.0], [71.012802, 191.0], [71.049202, 187.0], [72.991997, 333.0], [73.028297, 261.0], [78.917603, 115.0], [83.049103, 111.0], [85.028198, 201.0], [86.597298, 121.0], [87.007599, 223.0], [96.959297, 255.0], [97.028, 167.0], [97.064499, 150.0], [99.007599, 148.0], [99.0439, 162.0], [109.064499, 161.0], [111.043999, 172.0], [113.023399, 133.0], [116.927399, 199.0], [121.064903, 166.0], [123.043999, 165.0], [123.081299, 119.0], [125.059799, 194.0], [134.865097, 111.0], [135.0802, 137.0], [137.060104, 152.0], [139.075897, 178.0], [141.054001, 166.0], [149.059601, 143.0], [149.097595, 142.0], [163.0746, 136.0], [163.112305, 143.0], [166.845703, 118.0], [218.533905, 386.0], [218.560898, 504.0], [285.186188, 154.0], [303.161499, 232.0], [303.197113, 145.0], [303.231293, 145.0], [317.177002, 159.0], [347.184814, 149.0], [347.224609, 218.0], [373.201202, 165.0], [391.212189, 382.0], [417.189301, 168.0], [435.199493, 577.0], [479.189514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 584.3754 Da; putative annotation: N/A; putative formula: C21H56N12O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:3292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342849", "EXTRACTSCAN": "21310", "SCANS": "21310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9721000000-bb10cbb717c43779e53f"}, "peaks": [[59.012699, 344.0], [67.270599, 193.0], [67.497902, 176.0], [70.050003, 187.0], [71.012703, 552.0], [72.991997, 291.0], [73.144897, 161.0], [73.191002, 258.0], [73.266602, 233.0], [74.472198, 150.0], [75.007599, 360.0], [75.654099, 170.0], [76.524498, 184.0], [76.588501, 195.0], [76.638901, 177.0], [85.028503, 480.0], [87.880203, 171.0], [91.941498, 258.0], [95.012802, 194.0], [102.755699, 188.0], [102.955498, 207.0], [103.074203, 184.0], [108.7724, 165.0], [108.967697, 181.0], [112.677101, 170.0], [112.984596, 617.0], [113.023499, 999.0], [115.002701, 169.0], [119.594902, 194.0], [140.784195, 166.0], [152.994995, 201.0], [193.034393, 257.0], [212.988693, 324.0], [255.232697, 578.0], [292.1073, 188.0], [347.499207, 223.0], [351.056885, 404.0], [378.541687, 191.0], [423.760712, 187.0], [777.40979, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 619.3113 Da; putative annotation: N/A; putative formula: C32H49N3O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "960.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_GC11_01_3121:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342850", "EXTRACTSCAN": "21311", "SCANS": "21311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0912010142-0e1df4093b85243630eb"}, "peaks": [[71.014999, 91.0], [85.028099, 108.0], [86.001801, 46.0], [89.0289, 142.0], [99.040398, 65.0], [101.024902, 406.0], [113.0242, 356.0], [114.024696, 69.0], [119.035797, 541.0], [125.023804, 207.0], [126.028, 60.0], [127.040298, 297.0], [131.032394, 88.0], [141.018494, 147.0], [141.056503, 149.0], [143.034698, 199.0], [151.850494, 56.0], [159.033401, 90.0], [161.044998, 999.0], [173.057404, 42.0], [179.055405, 349.0], [197.043304, 52.0], [203.055206, 47.0], [205.035294, 90.0], [221.067093, 185.0], [245.068497, 85.0], [263.076813, 218.0], [305.087799, 258.0], [323.101501, 498.0], [325.111511, 45.0], [325.981598, 50.0], [369.203308, 80.0], [543.959106, 66.0], [547.301392, 325.0], [548.29303, 46.0], [589.276917, 46.0], [691.325073, 67.0], [709.342529, 322.0], [751.346619, 127.0], [786.974976, 74.0], [805.984802, 179.0], [806.987793, 91.0], [853.39032, 575.0], [854.392273, 225.0], [871.40448, 597.0], [872.406311, 238.0], [913.406982, 729.0], [914.416077, 276.0], [915.435608, 79.0], [959.431213, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 213.0963 Da; putative annotation: N/A; putative formula: C6H11N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "960.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3116:scan:279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342851", "EXTRACTSCAN": "21312", "SCANS": "21312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-2923213420-81fd496845f065bfe19f"}, "peaks": [[87.008499, 157.0], [89.025101, 139.0], [99.0457, 999.0], [100.050499, 260.0], [101.025597, 549.0], [113.0252, 440.0], [119.0354, 295.0], [125.025101, 318.0], [131.035599, 191.0], [141.054596, 203.0], [143.035202, 449.0], [159.031494, 152.0], [161.045197, 652.0], [179.055496, 484.0], [180.061096, 175.0], [201.078506, 143.0], [221.066406, 513.0], [245.068298, 132.0], [263.076996, 255.0], [303.108002, 140.0], [305.088715, 335.0], [306.093292, 170.0], [323.099792, 460.0], [324.107605, 263.0], [341.106201, 169.0], [449.125885, 152.0], [467.140808, 331.0], [468.143402, 214.0], [485.146912, 192.0], [486.155914, 256.0], [550.185913, 182.0], [567.191772, 217.0], [568.191589, 143.0], [611.178223, 151.0], [612.1828, 163.0], [629.196472, 359.0], [630.205017, 456.0], [647.209229, 173.0], [648.211121, 132.0], [711.231873, 355.0], [712.232422, 481.0], [713.250183, 197.0], [729.249207, 257.0], [730.248718, 451.0], [731.259583, 197.0], [811.284912, 197.0], [812.295471, 686.0], [813.295593, 194.0], [830.310181, 206.0], [912.338074, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 306.1836 Da; putative annotation: N/A; putative formula: C19H30O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342852", "EXTRACTSCAN": "21313", "SCANS": "21313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9610000000-349285363e9c2c166eba"}, "peaks": [[57.033501, 273.0], [59.013, 497.0], [59.533501, 242.0], [71.012901, 436.0], [72.992104, 504.0], [73.028603, 999.0], [75.007896, 307.0], [81.223503, 223.0], [85.028503, 407.0], [87.008102, 351.0], [87.044403, 413.0], [95.048599, 266.0], [97.028702, 339.0], [99.007797, 360.0], [99.044098, 372.0], [104.790298, 279.0], [107.0495, 337.0], [109.028198, 334.0], [111.008301, 276.0], [113.023499, 363.0], [135.080704, 291.0], [136.068207, 279.0], [137.060593, 426.0], [141.054794, 376.0], [142.481094, 269.0], [153.056107, 262.0], [153.091003, 275.0], [179.070297, 279.0], [181.0495, 269.0], [187.110001, 257.0], [225.766693, 643.0], [225.791397, 313.0], [305.182404, 276.0], [315.042389, 236.0], [445.224792, 302.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 547.5674 Da; putative annotation: N/A; putative formula: C33H69N7O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.618000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC06:scan:19307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342853", "EXTRACTSCAN": "21314", "SCANS": "21314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0001109000-2b6c9105698ca42fc77f"}, "peaks": [[151.042099, 563.0], [238.2164, 245.0], [266.246704, 269.0], [363.361298, 164.0], [365.363007, 215.0], [388.356995, 297.0], [414.358704, 357.0], [415.368286, 415.0], [415.381287, 278.0], [670.116211, 145.0], [670.457581, 30.0], [670.581116, 527.0], [670.593384, 212.0], [670.601624, 185.0], [670.601624, 272.0], [670.605713, 999.0], [670.609924, 666.0], [670.614014, 324.0], [670.618103, 472.0], [670.618103, 481.0], [671.280701, 33.0], [671.309509, 130.0], [671.321777, 67.0], [671.469971, 69.0], [671.609985, 593.0], [671.960022, 67.0], [680.611816, 158.0], [716.56311, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Apomorphine (delta mass: 17.0361 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_33:scan:2429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342854", "EXTRACTSCAN": "21315", "SCANS": "21315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090000000-cb61246ba3d346d2f422"}, "peaks": [[222.043793, 17.0], [239.120697, 293.0], [240.173004, 617.0], [265.137909, 389.0], [266.118011, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 122.0004 Da; putative annotation: N/A; putative formula: C6H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE45:scan:2772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342855", "EXTRACTSCAN": "21316", "SCANS": "21316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1930000000-3a959e04252084644ac0"}, "peaks": [[54.862801, 16.0], [57.044399, 15.0], [61.469898, 13.0], [62.503101, 13.0], [65.002998, 45.0], [68.091003, 15.0], [70.230301, 24.0], [70.588501, 16.0], [73.289001, 19.0], [87.208298, 17.0], [95.013802, 118.0], [99.925797, 19.0], [109.029297, 201.0], [111.008698, 163.0], [123.008698, 358.0], [123.013496, 27.0], [125.0243, 999.0], [136.988205, 39.0], [139.003494, 604.0], [147.045197, 21.0], [149.712799, 18.0], [151.003799, 47.0], [155.121201, 16.0], [161.024002, 26.0], [164.982697, 134.0], [165.990707, 28.0], [171.037094, 17.0], [173.024796, 22.0], [175.039795, 27.0], [185.0242, 68.0], [191.035004, 31.0], [201.019302, 56.0], [209.728699, 57.0], [213.0186, 37.0], [229.014099, 373.0], [231.030197, 18.0], [257.009094, 92.0], [258.016907, 64.0], [274.011505, 33.0], [275.019806, 523.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,4-Butanetriol (delta mass: 60.0203 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:2250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342856", "EXTRACTSCAN": "21317", "SCANS": "21317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9000000000-88f8b22e3c2d17018e36"}, "peaks": [[53.0401, 390.0], [57.034, 347.0], [58.006599, 58.0], [59.014301, 999.0], [69.032204, 350.0], [73.0289, 719.0], [85.028702, 212.0], [87.043602, 143.0], [89.024803, 144.0], [117.057899, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 368.2629 Da; putative annotation: N/A; putative formula: C25H37P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:5065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342857", "EXTRACTSCAN": "21318", "SCANS": "21318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900100000-b2b9d4d891cf0fbc77c7"}, "peaks": [[54.660099, 10.0], [81.924202, 11.0], [91.864304, 20.0], [134.036194, 484.0], [149.059692, 321.0], [154.212006, 13.0], [160.015396, 81.0], [175.0392, 575.0], [193.049896, 999.0], [466.727509, 14.0], [493.317108, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 240.0842 Da; putative annotation: N/A; putative formula: C8H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342858", "EXTRACTSCAN": "21319", "SCANS": "21319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-71e2924d662094720933"}, "peaks": [[59.012402, 42.0], [60.991699, 126.0], [61.986698, 12.0], [71.012497, 41.0], [85.028099, 44.0], [87.007401, 31.0], [88.002998, 16.0], [88.986603, 999.0], [89.023003, 700.0], [89.989998, 22.0], [90.026199, 16.0], [93.033302, 12.0], [96.959297, 12.0], [101.022697, 21.0], [105.017998, 49.0], [105.630997, 11.0], [113.023003, 16.0], [118.241699, 10.0], [119.034203, 13.0], [125.233803, 10.0], [142.997498, 12.0], [149.044403, 17.0], [161.007507, 13.0], [179.054993, 23.0], [191.037598, 16.0], [191.055405, 524.0], [191.073395, 11.0], [192.059006, 45.0], [298.713989, 11.0], [341.109009, 84.0], [342.110809, 11.0], [363.091614, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 148.9879 Da; putative annotation: N/A; putative formula: C3H4NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P4_NEG:scan:387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342859", "EXTRACTSCAN": "21320", "SCANS": "21320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-3900000000-6f9f4dde053c74972580"}, "peaks": [[56.424198, 118.0], [63.467201, 102.0], [68.355797, 112.0], [74.023499, 168.0], [78.957497, 112.0], [85.028297, 129.0], [92.1856, 116.0], [99.007896, 163.0], [101.0233, 231.0], [103.037903, 136.0], [128.033798, 310.0], [129.017807, 717.0], [147.0289, 999.0], [174.404404, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 622.3237 Da; putative annotation: N/A; putative formula: C32H46N8OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_GC4_01_8317:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342860", "EXTRACTSCAN": "21321", "SCANS": "21321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0700109700-5815b0db53b2bce24a93"}, "peaks": [[85.029602, 69.0], [101.025597, 147.0], [109.031097, 54.0], [111.0438, 50.0], [113.022903, 78.0], [125.020302, 59.0], [159.034897, 175.0], [161.044601, 821.0], [258.743896, 19.0], [273.096497, 45.0], [314.809814, 33.0], [319.384094, 16.0], [392.273804, 24.0], [497.285492, 175.0], [497.845886, 15.0], [498.307404, 80.0], [500.256714, 58.0], [515.294373, 50.0], [546.229004, 36.0], [633.386475, 44.0], [641.317017, 23.0], [659.346619, 999.0], [660.313782, 47.0], [660.360413, 138.0], [677.355225, 385.0], [695.382629, 50.0], [701.346985, 50.0], [719.368713, 140.0], [723.360229, 134.0], [724.406677, 14.0], [737.370483, 470.0], [738.389221, 100.0], [783.374878, 565.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 964.4897 Da; putative annotation: N/A; putative formula: C53H64N12O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1125.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-02:scan:1635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342861", "EXTRACTSCAN": "21322", "SCANS": "21322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9600000000-e936bafd0fd840620f2a"}, "peaks": [[50.808601, 69.0], [50.948299, 50.0], [59.013199, 999.0], [59.213699, 94.0], [62.339699, 59.0], [69.081802, 63.0], [71.013298, 773.0], [73.0289, 144.0], [85.029099, 255.0], [87.0084, 329.0], [89.024101, 721.0], [95.013702, 125.0], [95.307999, 65.0], [97.029297, 180.0], [101.0243, 716.0], [104.562302, 70.0], [113.024399, 604.0], [117.1511, 76.0], [119.035004, 241.0], [121.4869, 80.0], [125.0243, 294.0], [125.181099, 73.0], [127.027, 75.0], [134.838699, 65.0], [136.028397, 68.0], [143.034897, 272.0], [145.660294, 78.0], [150.808395, 71.0], [161.045502, 188.0], [178.0867, 71.0], [194.001099, 67.0], [198.677505, 67.0], [210.329803, 73.0], [223.837204, 79.0], [349.359894, 76.0], [362.7164, 83.0], [451.057404, 72.0], [537.897827, 79.0], [684.742981, 78.0], [736.884521, 83.0], [771.779297, 87.0], [911.521301, 95.0], [1006.612427, 83.0], [1073.562744, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:61:scan:3332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342862", "EXTRACTSCAN": "21323", "SCANS": "21323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0900000000-710cfc68b932098c19c3"}, "peaks": [[92.051102, 78.0], [101.025597, 16.0], [106.067497, 11.0], [116.051598, 680.0], [132.046097, 47.0], [134.061493, 121.0], [136.040405, 233.0], [160.039505, 11.0], [178.048996, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 102.022 Da; putative annotation: N/A; putative formula: C6H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.30.HWS3_neg:scan:3903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342863", "EXTRACTSCAN": "21324", "SCANS": "21324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0912000000-c60c02f06e4f2171fab4"}, "peaks": [[95.012802, 85.0], [96.959198, 87.0], [113.025299, 82.0], [119.034698, 352.0], [141.073303, 76.0], [179.055405, 112.0], [189.091995, 999.0], [190.098007, 210.0], [231.104996, 103.0], [232.1064, 108.0], [261.111511, 82.0], [351.148712, 99.0], [395.212799, 75.0], [397.149109, 88.0], [397.190308, 108.0], [397.223511, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3-isothiocyanato-1H-indole-2-carboxylate (delta mass: 76.0225 Da; putative annotation: N/A; putative formula: H4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342864", "EXTRACTSCAN": "21325", "SCANS": "21325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0491000000-99e5f614ae5538481c56"}, "peaks": [[83.012199, 11.0], [84.0439, 17.0], [93.033096, 26.0], [96.958801, 13.0], [97.028, 13.0], [107.048698, 15.0], [109.028, 23.0], [114.054604, 11.0], [121.028, 14.0], [125.023003, 22.0], [127.002296, 10.0], [131.048996, 24.0], [133.028107, 11.0], [135.043701, 12.0], [137.023102, 13.0], [145.064697, 10.0], [147.0439, 22.0], [151.002502, 19.0], [151.038498, 16.0], [153.018005, 22.0], [158.036407, 17.0], [159.043793, 31.0], [161.023193, 38.0], [161.059692, 11.0], [165.018295, 38.0], [171.043503, 14.0], [173.059998, 24.0], [174.031204, 189.0], [175.0392, 101.0], [187.039093, 11.0], [189.054794, 24.0], [199.039795, 19.0], [201.055099, 42.0], [202.026398, 55.0], [203.034302, 27.0], [217.049896, 48.0], [219.028793, 11.0], [227.034805, 52.0], [245.045395, 999.0], [261.056488, 35.0], [271.024994, 12.0], [277.037598, 16.0], [277.072113, 27.0], [289.033997, 61.0], [321.025787, 31.0], [321.062012, 149.0], [321.104889, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 276.1364 Da; putative annotation: N/A; putative formula: C16H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B11:scan:1167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342865", "EXTRACTSCAN": "21326", "SCANS": "21326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9800000000-8fd206dce73644b59c32"}, "peaks": [[57.034302, 910.0], [59.013599, 833.0], [69.034599, 519.0], [71.013802, 936.0], [71.050301, 349.0], [73.029404, 508.0], [78.959099, 336.0], [79.957397, 423.0], [81.0345, 789.0], [83.050102, 522.0], [85.029503, 999.0], [87.045197, 432.0], [93.0345, 468.0], [95.050301, 713.0], [96.959999, 419.0], [96.969299, 163.0], [97.029404, 492.0], [97.065697, 327.0], [99.045403, 627.0], [101.024399, 578.0], [107.050201, 632.0], [108.0215, 375.0], [109.029404, 391.0], [109.065697, 782.0], [111.045097, 452.0], [113.0243, 276.0], [115.0401, 156.0], [121.065598, 334.0], [123.045097, 623.0], [123.081596, 451.0], [124.007698, 172.0], [125.0606, 178.0], [133.065796, 299.0], [135.0457, 175.0], [135.081406, 461.0], [137.060593, 177.0], [139.0401, 160.0], [141.056198, 146.0], [145.050598, 705.0], [147.082001, 532.0], [149.060699, 334.0], [149.096802, 165.0], [151.076599, 291.0], [163.076004, 133.0], [163.1129, 283.0], [177.091797, 150.0], [185.081604, 173.0], [203.108002, 401.0], [217.123199, 411.0], [439.197296, 481.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 601.5919 Da; putative annotation: N/A; putative formula: C39H75N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.614000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_1_NEG_C18:scan:13660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342866", "EXTRACTSCAN": "21327", "SCANS": "21327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3290000000-1c1b34a0ce5bc7e5ff5d"}, "peaks": [[59.0135, 277.0], [64.5364, 42.0], [65.426804, 47.0], [69.445503, 50.0], [71.013702, 94.0], [71.311401, 47.0], [78.958801, 601.0], [82.482201, 43.0], [89.0242, 183.0], [90.027, 49.0], [96.969498, 146.0], [101.0243, 123.0], [102.430901, 49.0], [127.909302, 55.0], [128.843903, 40.0], [152.995697, 560.0], [156.858902, 46.0], [160.034607, 47.0], [178.288498, 54.0], [202.067093, 48.0], [223.001495, 204.0], [241.012299, 824.0], [242.014893, 71.0], [247.590393, 50.0], [259.0224, 108.0], [268.837006, 49.0], [272.190613, 45.0], [279.233887, 232.0], [280.237305, 183.0], [281.248901, 999.0], [282.252411, 355.0], [283.264709, 843.0], [284.268585, 202.0], [297.036987, 89.0], [382.568909, 52.0], [390.515503, 49.0], [419.255402, 113.0], [516.445923, 51.0], [580.304382, 61.0], [676.522583, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ETHANOL (delta mass: 25.9803 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "186.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_C_2_NEG_C18:scan:8582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342867", "EXTRACTSCAN": "21328", "SCANS": "21328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-a802605367d1955a715d"}, "peaks": [[61.988098, 65.0], [99.544601, 23.0], [100.927299, 25.0], [100.933502, 303.0], [116.050598, 113.0], [128.0504, 78.0], [130.066193, 362.0], [140.050598, 142.0], [142.066299, 999.0], [150.302002, 21.0], [154.686493, 20.0], [157.053604, 70.0], [158.061203, 80.0], [178.293701, 33.0], [186.055893, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 297.2042 Da; putative annotation: N/A; putative formula: C17H32NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:5539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342868", "EXTRACTSCAN": "21329", "SCANS": "21329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0329300000-635af650ad5c4827cc54"}, "peaks": [[125.873596, 31.0], [127.866302, 23.0], [128.037094, 16.0], [130.0867, 319.0], [148.061203, 25.0], [160.887695, 18.0], [162.835999, 18.0], [165.098694, 36.0], [168.088104, 45.0], [168.093597, 18.0], [181.096405, 56.0], [183.111496, 28.0], [199.180893, 311.0], [201.834106, 39.0], [210.088806, 60.0], [229.158997, 94.0], [251.057297, 33.0], [257.158905, 33.0], [270.217896, 283.0], [282.123291, 46.0], [299.197815, 18.0], [301.107086, 12.0], [302.062988, 12.0], [314.161713, 49.0], [314.177795, 24.0], [314.209991, 786.0], [326.2164, 75.0], [356.217102, 156.0], [368.055786, 40.0], [368.224213, 53.0], [384.199097, 41.0], [386.223907, 999.0], [388.15921, 54.0], [396.194, 28.0], [398.227814, 97.0], [402.155212, 28.0], [416.242798, 127.0], [437.995514, 43.0], [440.230591, 43.0], [440.257996, 43.0], [476.1427, 45.0], [476.18811, 121.0], [476.211914, 30.0], [476.263214, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 124.1126 Da; putative annotation: N/A; putative formula: C6H12N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:311_1mgmL_neg:scan:2371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342869", "EXTRACTSCAN": "21330", "SCANS": "21330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0139000000-7b7209c0e674cae6061e"}, "peaks": [[174.091995, 130.0], [175.806702, 148.0], [278.985809, 256.0], [299.092804, 587.0], [303.164093, 448.0], [331.118896, 999.0], [343.084503, 299.0], [359.114594, 165.0], [372.519196, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-7-carboxylic acid (delta mass: 61.9568 Da; putative annotation: N/A; putative formula: H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC133:scan:598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342870", "EXTRACTSCAN": "21331", "SCANS": "21331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0091000000-f98d8087c1b49c1fd302"}, "peaks": [[61.5928, 19.0], [76.865402, 25.0], [91.9039, 37.0], [96.376999, 22.0], [160.841599, 30.0], [166.065994, 52.0], [194.060394, 43.0], [230.037903, 207.0], [265.986298, 25.0], [266.014801, 999.0], [267.017303, 37.0], [309.170685, 39.0], [310.005005, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 282.0997 Da; putative annotation: N/A; putative formula: C18H19O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:6225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342871", "EXTRACTSCAN": "21332", "SCANS": "21332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-6596e6e6268cb068ce0f"}, "peaks": [[45.992901, 14.0], [59.013401, 14.0], [61.986401, 14.0], [70.030098, 14.0], [71.013199, 12.0], [87.044197, 14.0], [89.023399, 41.0], [99.860298, 12.0], [100.038696, 28.0], [101.022301, 14.0], [113.025299, 28.0], [116.925102, 41.0], [119.034698, 14.0], [123.699303, 12.0], [124.076302, 28.0], [125.018898, 14.0], [126.056602, 28.0], [128.033493, 28.0], [131.032501, 14.0], [132.712494, 12.0], [143.037598, 14.0], [144.066406, 193.0], [146.039993, 28.0], [161.039597, 28.0], [164.038895, 14.0], [166.084595, 14.0], [168.066406, 28.0], [168.995102, 12.0], [169.514297, 14.0], [170.043503, 309.0], [171.139404, 12.0], [171.564301, 14.0], [179.055405, 41.0], [180.068604, 14.0], [186.080994, 55.0], [187.477402, 14.0], [188.055099, 999.0], [192.063705, 69.0], [212.056595, 41.0], [230.066696, 14.0], [236.048203, 14.0], [246.104797, 28.0], [254.069901, 41.0], [264.111115, 14.0], [272.07489, 55.0], [290.090393, 69.0], [300.053009, 14.0], [349.188507, 14.0], [426.16571, 69.0], [470.166992, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 44.0247 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342872", "EXTRACTSCAN": "21333", "SCANS": "21333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fcc-7900000000-9b6708e49bd90c6297f5"}, "peaks": [[71.014, 451.0], [72.017601, 10.0], [72.993401, 293.0], [73.029701, 173.0], [75.009003, 999.0], [76.012299, 14.0], [81.035202, 15.0], [83.014397, 146.0], [85.030098, 213.0], [85.996498, 17.0], [86.001503, 430.0], [87.009399, 385.0], [87.0457, 105.0], [88.017303, 250.0], [89.025101, 93.0], [95.014603, 42.0], [97.030296, 327.0], [99.009598, 56.0], [101.025597, 89.0], [103.004799, 318.0], [103.0411, 856.0], [104.044502, 14.0], [105.020302, 143.0], [113.025803, 199.0], [116.049202, 12.0], [117.020302, 19.0], [117.0569, 11.0], [129.019806, 12.0], [129.056198, 129.0], [131.035202, 933.0], [132.038498, 19.0], [133.014404, 63.0], [139.003494, 80.0], [157.013199, 56.0], [175.023193, 292.0], [175.059097, 467.0], [193.033905, 384.0], [193.070404, 772.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 288.0139 Da; putative annotation: N/A; putative formula: C12H8N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342873", "EXTRACTSCAN": "21334", "SCANS": "21334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9662600000-ec7ece032f46eef1f72d"}, "peaks": [[57.0345, 73.0], [59.013599, 411.0], [69.947403, 64.0], [71.013603, 324.0], [72.992699, 134.0], [73.029404, 84.0], [75.0084, 432.0], [78.958702, 309.0], [85.029297, 536.0], [87.008499, 280.0], [89.024498, 112.0], [95.013603, 161.0], [96.960297, 132.0], [99.0084, 194.0], [101.023903, 91.0], [103.0037, 90.0], [108.045303, 167.0], [113.0242, 961.0], [115.003601, 66.0], [116.928299, 73.0], [117.019302, 145.0], [129.019104, 74.0], [152.995605, 214.0], [163.865601, 57.0], [171.005997, 155.0], [175.024704, 115.0], [178.287201, 259.0], [224.068604, 132.0], [232.0569, 60.0], [255.2332, 684.0], [256.236908, 396.0], [259.010406, 82.0], [260.988586, 356.0], [277.018097, 72.0], [283.263397, 71.0], [287.004395, 421.0], [305.015015, 999.0], [322.729401, 67.0], [480.320099, 666.0], [481.048309, 514.0], [481.248596, 159.0], [481.316315, 900.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-Ritodrine (delta mass: 58.0446 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:7516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342874", "EXTRACTSCAN": "21335", "SCANS": "21335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0962000000-57de415831a60d78c17f"}, "peaks": [[94.027603, 64.0], [128.036301, 149.0], [130.087601, 636.0], [130.095703, 75.0], [131.091599, 451.0], [142.063202, 313.0], [152.072906, 162.0], [184.154007, 356.0], [185.168594, 179.0], [282.183685, 110.0], [285.149109, 443.0], [286.146698, 999.0], [286.164215, 111.0], [326.177887, 356.0], [344.108398, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332551 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 188.0607 Da; putative annotation: N/A; putative formula: C8H13O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342875", "EXTRACTSCAN": "21336", "SCANS": "21336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-3e3a948f776de467747f"}, "peaks": [[147.027802, 344.0], [149.047302, 519.0], [162.051895, 361.0], [164.062195, 999.0], [164.069107, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 146.0629 Da; putative annotation: N/A; putative formula: C4H10N4S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T5.30.LWS1_neg:scan:2831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342876", "EXTRACTSCAN": "21337", "SCANS": "21337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1491000000-3838a71c628d243aef49"}, "peaks": [[99.008003, 239.0], [101.026299, 459.0], [151.036697, 287.0], [268.135712, 255.0], [269.1026, 999.0], [270.106506, 279.0], [315.067505, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 176.0461 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342877", "EXTRACTSCAN": "21338", "SCANS": "21338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1910111000-b786d39a0aae0fb48a9b"}, "peaks": [[59.012501, 142.0], [71.012497, 138.0], [85.028099, 85.0], [89.022903, 186.0], [91.799202, 133.0], [101.023003, 170.0], [109.028297, 61.0], [113.023102, 228.0], [119.033501, 109.0], [123.0438, 105.0], [133.028305, 129.0], [134.035995, 147.0], [135.0439, 181.0], [149.059097, 71.0], [153.018204, 147.0], [160.015106, 90.0], [161.023193, 999.0], [161.043701, 43.0], [175.038895, 367.0], [179.034103, 173.0], [179.054794, 52.0], [191.071198, 43.0], [193.049805, 373.0], [221.066803, 45.0], [235.061295, 145.0], [265.071411, 52.0], [291.014587, 70.0], [292.021393, 39.0], [295.081696, 70.0], [297.559387, 39.0], [320.015686, 46.0], [324.011505, 82.0], [352.007812, 66.0], [377.01709, 42.0], [379.99881, 53.0], [409.042694, 65.0], [412.027588, 257.0], [413.030914, 41.0], [499.069397, 96.0], [500.042297, 240.0], [501.047607, 61.0], [534.060486, 42.0], [549.726624, 39.0], [573.084473, 40.0], [587.976685, 43.0], [591.096802, 50.0], [619.088989, 100.0], [670.101929, 48.0], [679.113098, 263.0], [679.209473, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 162.0537 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342878", "EXTRACTSCAN": "21339", "SCANS": "21339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-7b83b862b193a6ede186"}, "peaks": [[52.620201, 12.0], [59.012299, 49.0], [71.012398, 178.0], [85.028198, 67.0], [89.023102, 178.0], [95.012398, 82.0], [101.023399, 13.0], [113.023201, 999.0], [119.033798, 30.0], [131.034393, 16.0], [143.0336, 93.0], [161.044601, 603.0], [179.055206, 196.0], [245.815903, 12.0], [341.109406, 72.0], [435.387604, 14.0], [503.15921, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 198.0887 Da; putative annotation: N/A; putative formula: C10H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_A3_184:scan:2386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342879", "EXTRACTSCAN": "21340", "SCANS": "21340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2589000000-696699d6c30cd3ca1975"}, "peaks": [[56.577301, 39.0], [60.595299, 34.0], [73.2911, 36.0], [93.034203, 44.0], [97.065498, 142.0], [110.983498, 42.0], [121.0298, 72.0], [127.993896, 42.0], [153.091904, 444.0], [175.039597, 110.0], [219.389694, 47.0], [253.123703, 79.0], [270.126404, 58.0], [270.289795, 50.0], [293.117493, 221.0], [295.133789, 552.0], [311.128998, 999.0], [312.137695, 89.0], [405.314209, 46.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 736.3144 Da; putative annotation: N/A; putative formula: C38H48N4O9S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342880", "EXTRACTSCAN": "21341", "SCANS": "21341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3910120020-2e4d1b7688e701127dc8"}, "peaks": [[62.5326, 23.0], [63.273602, 23.0], [65.199799, 25.0], [65.483498, 22.0], [70.001099, 24.0], [71.012398, 141.0], [73.028099, 148.0], [74.9897, 114.0], [82.1082, 28.0], [83.012497, 66.0], [85.028198, 29.0], [89.023102, 39.0], [97.005699, 58.0], [97.028297, 123.0], [99.5495, 23.0], [101.023102, 999.0], [103.038696, 58.0], [103.346397, 21.0], [113.022903, 65.0], [115.038803, 65.0], [125.023201, 28.0], [131.0336, 30.0], [143.033905, 198.0], [161.031006, 32.0], [161.044601, 582.0], [163.059906, 263.0], [205.070999, 131.0], [233.162903, 22.0], [247.082001, 293.0], [265.092407, 37.0], [268.551788, 22.0], [325.114807, 113.0], [350.096802, 26.0], [433.238007, 149.0], [435.254211, 46.0], [451.244202, 56.0], [488.814789, 28.0], [497.228485, 27.0], [503.580811, 24.0], [509.237, 127.0], [527.247925, 444.0], [590.436707, 31.0], [835.355225, 72.0], [853.367676, 658.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-indol-4-ol (delta mass: 17.9845 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "150.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080933:global_negative_DF01226_4:scan:3804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342881", "EXTRACTSCAN": "21342", "SCANS": "21342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0900000000-97833d056993e5062192"}, "peaks": [[94.114998, 18.0], [104.060204, 999.0], [105.074699, 85.0], [106.051102, 14.0], [107.170403, 43.0], [122.048897, 15.0], [123.181396, 19.0], [130.135406, 267.0], [131.029999, 429.0], [132.038406, 222.0], [133.154099, 80.0], [150.263596, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 728.492 Da; putative annotation: N/A; putative formula: C34H60N14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "916.564000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_10:scan:4214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342882", "EXTRACTSCAN": "21343", "SCANS": "21343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0400000092-1e0857db1f046fd63f7d"}, "peaks": [[120.156197, 95.0], [154.674393, 95.0], [188.066895, 999.0], [343.268799, 95.0], [683.442688, 95.0], [782.007202, 95.0], [852.552673, 669.0], [856.505615, 489.0], [856.533508, 650.0], [856.975403, 95.0], [857.53833, 386.0], [916.560486, 301.0], [916.565308, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 48.0069 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "158.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048155TP36_3Philic_P3A12_01_14255:scan:1476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342883", "EXTRACTSCAN": "21344", "SCANS": "21344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9600000000-ee4df725ba78cb0a496f"}, "peaks": [[26.007401, 89.0], [35.682899, 23.0], [35.800999, 23.0], [35.990398, 23.0], [36.149899, 23.0], [37.062099, 23.0], [38.178902, 23.0], [40.009899, 230.0], [40.4319, 23.0], [40.588799, 23.0], [40.5979, 23.0], [41.9473, 23.0], [41.9897, 41.0], [41.998199, 447.0], [42.176899, 23.0], [42.2631, 23.0], [50.0028, 332.0], [52.176899, 204.0], [52.590099, 23.0], [52.795502, 23.0], [52.835701, 23.0], [55.120701, 23.0], [55.285099, 23.0], [56.815102, 23.0], [56.919899, 23.0], [57.071499, 23.0], [57.599201, 23.0], [58.622101, 23.0], [58.976002, 23.0], [61.9884, 166.0], [65.014801, 289.0], [77.014801, 164.0], [89.015198, 141.0], [92.026901, 133.0], [95.4963, 26.0], [98.067101, 28.0], [98.103104, 33.0], [100.348, 33.0], [102.0103, 999.0], [102.282501, 26.0], [103.009399, 174.0], [103.0308, 181.0], [103.536301, 28.0], [115.031197, 107.0], [116.026802, 143.0], [116.405098, 51.0], [133.003693, 84.0], [146.632401, 26.0], [157.000198, 156.0], [158.407806, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 126.0321 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342884", "EXTRACTSCAN": "21345", "SCANS": "21345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4890000000-a73407a753653f8fe8a4"}, "peaks": [[59.012798, 309.0], [65.293198, 107.0], [67.8517, 79.0], [71.012802, 255.0], [85.028397, 135.0], [89.023499, 185.0], [101.0233, 249.0], [111.019699, 76.0], [113.022903, 156.0], [113.070999, 94.0], [127.0392, 124.0], [128.035095, 152.0], [130.086502, 480.0], [143.117905, 177.0], [163.060394, 544.0], [187.108398, 196.0], [214.087296, 155.0], [215.139099, 94.0], [217.095901, 97.0], [221.5242, 148.0], [229.096893, 98.0], [245.093002, 152.0], [259.129395, 999.0], [271.107086, 191.0], [289.090515, 195.0], [289.12149, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 268.1831 Da; putative annotation: N/A; putative formula: C12H24N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:4872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342885", "EXTRACTSCAN": "21346", "SCANS": "21346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-9225100000-592db1497ae642842c21"}, "peaks": [[59.012501, 310.0], [62.597198, 74.0], [68.366096, 76.0], [69.507797, 472.0], [71.012604, 182.0], [72.991898, 621.0], [75.007599, 169.0], [96.776001, 104.0], [96.781601, 155.0], [105.661903, 73.0], [108.661102, 83.0], [109.064301, 103.0], [127.002296, 248.0], [134.018295, 80.0], [259.17041, 81.0], [267.174408, 404.0], [276.737915, 76.0], [311.165894, 999.0], [347.244812, 88.0], [369.204987, 144.0], [443.206909, 149.0], [461.284302, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 366.2417 Da; putative annotation: N/A; putative formula: C22H38S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E1_698:scan:1851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342886", "EXTRACTSCAN": "21347", "SCANS": "21347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9411120000-e70361489cf1e347dede"}, "peaks": [[51.498402, 244.0], [58.189602, 235.0], [59.0131, 699.0], [63.435699, 198.0], [66.194, 266.0], [67.580597, 197.0], [71.013, 431.0], [77.791901, 214.0], [85.0289, 248.0], [89.024002, 356.0], [101.024101, 976.0], [113.0243, 435.0], [163.052795, 297.0], [242.503998, 306.0], [283.44751, 312.0], [347.242798, 361.0], [445.975403, 310.0], [476.828796, 304.0], [509.293304, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 126.0782 Da; putative annotation: N/A; putative formula: C6H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:8325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342887", "EXTRACTSCAN": "21348", "SCANS": "21348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-3910000000-854095935a6abfd2aa79"}, "peaks": [[59.012699, 123.0], [61.297901, 38.0], [64.288696, 45.0], [71.012802, 245.0], [89.023598, 797.0], [90.776604, 46.0], [101.023598, 563.0], [108.5494, 49.0], [113.023697, 139.0], [119.034203, 172.0], [123.087898, 44.0], [128.034607, 637.0], [131.034302, 204.0], [135.138596, 46.0], [143.033905, 57.0], [146.081406, 431.0], [149.044693, 999.0], [154.363403, 52.0], [172.344498, 47.0], [179.055099, 48.0], [213.123398, 113.0], [239.075897, 82.0], [239.100403, 85.0], [254.984695, 70.0], [257.113495, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 152.047 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74RZM_BESC-866-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run588:scan:1284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342888", "EXTRACTSCAN": "21349", "SCANS": "21349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3910000000-f4e69f3fcc8f43d05b62"}, "peaks": [[59.013199, 284.0], [71.013298, 107.0], [76.5896, 23.0], [80.220703, 21.0], [85.029198, 63.0], [89.369202, 21.0], [92.313202, 20.0], [95.013397, 51.0], [101.024597, 53.0], [108.014099, 47.0], [108.021698, 999.0], [109.029404, 33.0], [113.024101, 54.0], [123.008301, 39.0], [129.224503, 24.0], [141.472397, 29.0], [151.0401, 26.0], [153.018997, 46.0], [161.045502, 208.0], [172.988007, 23.0], [193.221298, 21.0], [211.900894, 21.0], [271.081787, 144.0], [272.180115, 24.0], [287.951294, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 208.1105 Da; putative annotation: N/A; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342889", "EXTRACTSCAN": "21350", "SCANS": "21350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9810100000-dc9ada8050418954354e"}, "peaks": [[57.0336, 306.0], [59.012798, 677.0], [69.033501, 233.0], [71.012703, 591.0], [72.991699, 858.0], [73.028397, 664.0], [75.007896, 919.0], [81.033699, 333.0], [83.012703, 258.0], [83.049202, 244.0], [85.028503, 882.0], [87.007698, 837.0], [87.043999, 289.0], [93.033203, 321.0], [95.049103, 339.0], [97.028397, 529.0], [99.007599, 321.0], [99.043999, 514.0], [101.023804, 448.0], [109.028198, 336.0], [111.044098, 538.0], [113.023399, 582.0], [115.039497, 224.0], [123.043701, 495.0], [125.023102, 252.0], [125.0597, 385.0], [127.039101, 416.0], [133.065201, 287.0], [135.044601, 350.0], [137.060196, 396.0], [139.038498, 323.0], [139.075607, 269.0], [141.054504, 385.0], [143.033997, 216.0], [149.059998, 269.0], [151.0392, 208.0], [151.075104, 233.0], [153.054596, 244.0], [161.096298, 236.0], [162.837708, 248.0], [175.075607, 213.0], [179.071198, 316.0], [193.0858, 364.0], [207.1017, 221.0], [220.9272, 912.0], [231.066803, 238.0], [409.148285, 326.0], [413.146606, 227.0], [427.164703, 256.0], [445.172485, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 370.1097 Da; putative annotation: N/A; putative formula: C17H24O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0175_1:scan:4605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342890", "EXTRACTSCAN": "21351", "SCANS": "21351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-368527e284c2a117e4fc"}, "peaks": [[53.9086, 11.0], [57.033298, 85.0], [59.012501, 45.0], [71.012497, 38.0], [75.0075, 17.0], [80.649902, 11.0], [80.828598, 12.0], [83.012497, 17.0], [85.028198, 50.0], [87.007401, 12.0], [89.023201, 72.0], [99.007202, 28.0], [101.023102, 47.0], [111.007401, 35.0], [112.0392, 156.0], [113.022697, 15.0], [113.042397, 14.0], [119.0336, 30.0], [119.920601, 12.0], [120.011101, 12.0], [129.018097, 304.0], [143.033905, 13.0], [146.044495, 18.0], [147.028793, 999.0], [147.034805, 15.0], [148.032104, 24.0], [149.0634, 35.0], [171.0457, 12.0], [179.055099, 25.0], [189.7229, 10.0], [190.016998, 47.0], [191.018997, 456.0], [192.022095, 18.0], [212.714203, 32.0], [302.717896, 21.0], [343.12439, 96.0], [422.455688, 13.0], [422.494812, 19.0], [422.527802, 12.0], [463.770508, 10.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 232.1076 Da; putative annotation: N/A; putative formula: C10H12N6O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342891", "EXTRACTSCAN": "21352", "SCANS": "21352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-c00052636bccece7b6e1"}, "peaks": [[61.987202, 64.0], [71.012604, 26.0], [72.991898, 11.0], [85.028297, 31.0], [89.023201, 29.0], [93.033302, 16.0], [99.007599, 14.0], [101.023201, 15.0], [103.919197, 22.0], [104.927101, 20.0], [113.0233, 13.0], [115.919601, 10.0], [116.927696, 10.0], [123.007599, 13.0], [128.034103, 12.0], [137.023499, 139.0], [137.059906, 57.0], [138.031204, 67.0], [139.034897, 11.0], [153.054901, 140.0], [154.058594, 23.0], [161.045105, 11.0], [182.0215, 119.0], [183.024704, 30.0], [196.990494, 15.0], [197.045105, 999.0], [198.048492, 249.0], [199.050095, 55.0], [239.996597, 32.0], [363.028595, 88.0], [385.011688, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 62.9501 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342892", "EXTRACTSCAN": "21353", "SCANS": "21353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2920000000-084d18a3138431748207"}, "peaks": [[58.705799, 29.0], [71.2342, 35.0], [71.879601, 36.0], [75.184898, 36.0], [79.955902, 320.0], [80.963898, 131.0], [96.958702, 248.0], [101.023201, 82.0], [106.141998, 36.0], [120.225502, 36.0], [123.132301, 36.0], [133.7901, 36.0], [134.060196, 109.0], [135.043793, 78.0], [135.063293, 362.0], [135.455994, 34.0], [151.039505, 38.0], [151.058197, 67.0], [153.065994, 75.0], [161.060196, 74.0], [164.029907, 92.0], [164.046707, 119.0], [177.037796, 62.0], [178.050201, 65.0], [179.034393, 304.0], [179.053604, 999.0], [179.070206, 202.0], [180.980103, 43.0], [213.054199, 44.0], [218.986404, 41.0], [241.003006, 83.0], [241.049805, 99.0], [259.009705, 368.0], [259.029114, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 732.3581 Da; putative annotation: N/A; putative formula: C36H52N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "893.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342893", "EXTRACTSCAN": "21354", "SCANS": "21354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw1-7921101000-7f476c68ae1ad81c4bff"}, "peaks": [[62.059101, 159.0], [71.012802, 651.0], [71.790802, 195.0], [78.849297, 180.0], [78.925003, 198.0], [81.064499, 188.0], [83.012901, 180.0], [85.028503, 418.0], [89.0233, 999.0], [91.914497, 235.0], [100.227898, 198.0], [101.0233, 976.0], [113.023399, 964.0], [119.033997, 456.0], [125.0233, 267.0], [131.034103, 226.0], [140.968796, 160.0], [141.630707, 170.0], [161.044998, 259.0], [171.376999, 171.0], [200.599396, 192.0], [204.495697, 171.0], [217.665405, 410.0], [221.066299, 247.0], [246.012695, 247.0], [303.496307, 220.0], [303.513092, 215.0], [311.232086, 195.0], [354.259613, 201.0], [413.961792, 196.0], [483.29361, 245.0], [645.347717, 480.0], [789.387512, 322.0], [849.410217, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 530.3097 Da; putative annotation: N/A; putative formula: C20H46N6O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342894", "EXTRACTSCAN": "21355", "SCANS": "21355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-6921101000-efa2450c4f55e1575280"}, "peaks": [[59.012699, 269.0], [64.388496, 94.0], [70.281197, 89.0], [71.012703, 269.0], [73.028397, 239.0], [73.312798, 81.0], [89.023201, 228.0], [97.028297, 141.0], [101.0233, 999.0], [113.0233, 155.0], [143.033493, 120.0], [161.044403, 557.0], [163.059998, 198.0], [205.070496, 167.0], [215.846207, 84.0], [247.081696, 153.0], [247.828796, 84.0], [303.503387, 103.0], [311.618988, 104.0], [325.989105, 96.0], [404.395905, 115.0], [406.330811, 95.0], [410.504791, 106.0], [645.348328, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 133.0737 Da; putative annotation: N/A; putative formula: C5H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Arabidopsis-5-455-3-S_IR02_rerun_252:scan:4968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342895", "EXTRACTSCAN": "21356", "SCANS": "21356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-2910100000-5b3566a870dad92cb1cb"}, "peaks": [[67.406502, 184.0], [71.012604, 154.0], [89.023102, 209.0], [119.0336, 186.0], [132.065308, 999.0], [158.814697, 174.0], [161.045105, 302.0], [179.054703, 451.0], [221.065201, 304.0], [381.704712, 194.0], [474.187286, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 174.0526 Da; putative annotation: N/A; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-6-439-3-S_IR02__107:scan:4790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342896", "EXTRACTSCAN": "21357", "SCANS": "21357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xu-7907040000-6ee286462c9894f87480"}, "peaks": [[59.813202, 103.0], [65.991402, 96.0], [71.012497, 230.0], [73.028099, 184.0], [74.715103, 98.0], [86.100899, 120.0], [89.022797, 192.0], [93.033096, 129.0], [101.022499, 168.0], [111.043999, 147.0], [156.425797, 111.0], [173.044495, 729.0], [179.054901, 173.0], [245.086899, 116.0], [341.109497, 999.0], [353.194885, 114.0], [459.262512, 122.0], [515.176086, 627.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 340.2984 Da; putative annotation: N/A; putative formula: C21H40O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Sept_m20:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342897", "EXTRACTSCAN": "21358", "SCANS": "21358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc1-7690050000-786cb8de439673469284"}, "peaks": [[69.828796, 20.0], [69.832802, 11.0], [78.954803, 999.0], [96.968697, 178.0], [152.994995, 919.0], [153.998795, 25.0], [223.000305, 36.0], [241.011703, 366.0], [242.014893, 24.0], [281.248291, 21.0], [283.264191, 791.0], [284.267487, 152.0], [315.048706, 113.0], [419.25531, 41.0], [420.256409, 12.0], [598.328613, 35.0], [599.320618, 762.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 298.2146 Da; putative annotation: N/A; putative formula: C17H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:3473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342898", "EXTRACTSCAN": "21359", "SCANS": "21359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-9802200000-8bcd2d6d04a621d81d97"}, "peaks": [[59.012402, 62.0], [60.112499, 37.0], [64.246498, 45.0], [67.888702, 37.0], [71.012398, 137.0], [76.4944, 39.0], [83.012497, 216.0], [87.007401, 183.0], [87.0438, 999.0], [89.023003, 111.0], [101.023102, 140.0], [110.840401, 37.0], [112.983101, 41.0], [113.0233, 366.0], [119.033302, 61.0], [125.022697, 75.0], [131.034195, 44.0], [143.033707, 155.0], [145.303207, 40.0], [161.044205, 85.0], [164.914993, 39.0], [179.056198, 44.0], [199.169693, 591.0], [215.617401, 45.0], [222.441803, 45.0], [323.097595, 438.0], [341.109497, 102.0], [395.850006, 53.0], [401.942291, 46.0], [411.152313, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 151.0271 Da; putative annotation: N/A; putative formula: C7H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_22a_NEG:scan:2824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342899", "EXTRACTSCAN": "21360", "SCANS": "21360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2940000000-dd713dd2fd3e60eb2786"}, "peaks": [[78.9179, 20.0], [79.956398, 24.0], [80.049599, 276.0], [80.915901, 33.0], [80.964203, 15.0], [96.959297, 15.0], [106.028801, 78.0], [124.039398, 172.0], [136.075806, 999.0], [150.018707, 208.0], [175.075607, 10.0], [199.075607, 12.0], [199.122803, 14.0], [207.102097, 11.0], [215.119095, 61.0], [219.261597, 19.0], [225.055496, 10.0], [243.113998, 179.0], [243.139099, 16.0], [269.04599, 29.0], [286.852295, 25.0], [287.0383, 21.0], [287.103485, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 348.2328 Da; putative annotation: N/A; putative formula: C20H33N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342900", "EXTRACTSCAN": "21361", "SCANS": "21361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9500000000-7eb4d14809cfb3a1e303"}, "peaks": [[57.034199, 107.0], [59.0135, 262.0], [60.362301, 137.0], [60.366699, 82.0], [71.013397, 285.0], [72.992699, 173.0], [73.029297, 93.0], [75.0084, 999.0], [77.012802, 84.0], [85.029099, 563.0], [87.008301, 113.0], [89.024002, 106.0], [99.008301, 90.0], [100.933701, 81.0], [113.024002, 994.0], [114.027496, 99.0], [117.0187, 80.0], [175.024796, 116.0], [193.035294, 375.0], [235.046295, 128.0], [337.236389, 89.0], [525.266785, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 117.9047 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090013:080_MSmeg_WT1:scan:1414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342901", "EXTRACTSCAN": "21362", "SCANS": "21362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0913000000-2d119f46fc3f235e456f"}, "peaks": [[154.945908, 93.0], [183.011597, 999.0], [197.028702, 176.0], [239.074097, 155.0], [325.184692, 542.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 145.0523 Da; putative annotation: N/A; putative formula: C9H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:2247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342902", "EXTRACTSCAN": "21363", "SCANS": "21363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-85a596775208c64b1e58"}, "peaks": [[92.049103, 14.0], [118.064697, 15.0], [128.048996, 22.0], [130.065002, 14.0], [134.059601, 15.0], [144.044098, 374.0], [146.059799, 999.0], [172.039398, 14.0], [174.054794, 47.0], [303.113586, 77.0], [321.124512, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 411.0228 Da; putative annotation: N/A; putative formula: C12H17N3O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "602.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-07-ESIneg_01_30830:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342903", "EXTRACTSCAN": "21364", "SCANS": "21364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006y-6911020000-6b7a34ff939c3f12d2b8"}, "peaks": [[74.991402, 374.0], [85.0298, 196.0], [86.033501, 75.0], [86.7397, 89.0], [87.088501, 66.0], [87.181, 101.0], [95.952797, 207.0], [96.959396, 472.0], [97.043198, 66.0], [111.008797, 274.0], [111.789398, 81.0], [129.020905, 107.0], [147.031006, 83.0], [154.907303, 95.0], [173.006805, 253.0], [180.912201, 101.0], [189.036407, 101.0], [191.019699, 999.0], [191.251907, 60.0], [191.6129, 75.0], [219.9711, 288.0], [312.963104, 127.0], [312.985413, 78.0], [387.672791, 58.0], [388.035492, 187.0], [555.10321, 81.0], [556.533691, 127.0], [581.944214, 147.0], [584.033081, 141.0], [586.178528, 58.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 344.102 Da; putative annotation: N/A; putative formula: C18H12N6O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_HEG14_Pl.la._1-B,6_01_16804:scan:667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342904", "EXTRACTSCAN": "21365", "SCANS": "21365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0941000000-ade610f29b8ada60ef07"}, "peaks": [[57.053299, 31.0], [98.940697, 33.0], [99.636597, 31.0], [109.029503, 36.0], [113.419899, 35.0], [115.039497, 49.0], [119.355003, 32.0], [121.030098, 100.0], [123.026901, 38.0], [124.151604, 37.0], [125.062798, 46.0], [126.999802, 35.0], [137.025696, 76.0], [145.034897, 31.0], [151.018494, 31.0], [153.057693, 157.0], [166.021606, 39.0], [167.026093, 63.0], [168.011795, 30.0], [169.975006, 32.0], [179.0401, 31.0], [181.012894, 57.0], [182.021194, 98.0], [183.028702, 36.0], [193.125702, 35.0], [196.810806, 47.0], [197.044495, 999.0], [198.044495, 145.0], [199.0914, 55.0], [209.051697, 145.0], [211.062607, 99.0], [219.0728, 33.0], [225.042007, 63.0], [226.048294, 37.0], [239.056, 221.0], [240.134903, 55.0], [241.003204, 57.0], [252.069305, 55.0], [260.579803, 33.0], [261.125488, 32.0], [268.059204, 37.0], [281.070099, 69.0], [283.085114, 31.0], [284.06601, 70.0], [286.059998, 41.0], [311.077209, 130.0], [326.068909, 104.0], [327.109802, 38.0], [341.087311, 221.0], [403.71579, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 469.3775 Da; putative annotation: N/A; putative formula: C28H55NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-10_neg_1:scan:4253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342905", "EXTRACTSCAN": "21366", "SCANS": "21366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9530306000-56af9a4dbbfcfcb2c4dc"}, "peaks": [[54.042, 15.0], [57.0336, 35.0], [59.012901, 157.0], [71.012901, 398.0], [72.992203, 127.0], [73.028503, 25.0], [73.6008, 42.0], [75.007797, 140.0], [85.028503, 400.0], [85.034401, 15.0], [87.007797, 174.0], [89.023399, 65.0], [95.012802, 32.0], [99.007797, 106.0], [101.0233, 18.0], [103.002502, 36.0], [113.023399, 512.0], [115.002502, 43.0], [117.018402, 23.0], [129.0186, 17.0], [131.033997, 19.0], [133.013504, 11.0], [157.013901, 33.0], [175.0242, 57.0], [193.034897, 38.0], [197.190308, 54.0], [199.133804, 118.0], [212.164993, 12.0], [218.8293, 37.0], [218.855392, 12.0], [224.164597, 34.0], [225.149094, 24.0], [227.165207, 95.0], [242.176498, 99.0], [242.204895, 12.0], [243.160294, 30.0], [243.196396, 105.0], [260.187408, 68.0], [268.2276, 21.0], [270.171387, 72.0], [418.208099, 12.0], [450.359589, 22.0], [468.369812, 279.0], [486.380615, 383.0], [528.393677, 35.0], [600.413818, 123.0], [602.393188, 24.0], [618.421326, 32.0], [644.400513, 90.0], [662.413025, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 16.9974 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El15644_22:scan:5561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342906", "EXTRACTSCAN": "21367", "SCANS": "21367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9400000000-9031cca4af6cb1e5d35d"}, "peaks": [[57.033501, 18.0], [59.012699, 138.0], [71.012703, 117.0], [72.991997, 124.0], [73.028397, 26.0], [75.007599, 999.0], [75.011299, 19.0], [85.028297, 116.0], [87.007599, 134.0], [89.023201, 141.0], [99.007599, 98.0], [101.023201, 67.0], [103.002502, 32.0], [113.023201, 109.0], [114.026497, 19.0], [129.018097, 388.0], [131.033798, 28.0], [141.018204, 18.0], [159.0289, 40.0], [177.039398, 257.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 562.2061 Da; putative annotation: N/A; putative formula: C28H34O12)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C5:scan:1131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342907", "EXTRACTSCAN": "21368", "SCANS": "21368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000y-0905000000-2409ec3240630637f79f"}, "peaks": [[55.6595, 28.0], [56.747398, 27.0], [60.280102, 26.0], [71.013298, 41.0], [78.978798, 33.0], [82.039398, 35.0], [101.0243, 44.0], [113.024696, 45.0], [121.028702, 38.0], [138.032394, 36.0], [153.055893, 109.0], [166.026505, 186.0], [181.015198, 45.0], [181.050705, 521.0], [182.022293, 154.0], [183.030304, 89.0], [187.798492, 32.0], [197.045502, 821.0], [221.081802, 76.0], [326.065399, 102.0], [334.646393, 38.0], [341.087585, 999.0], [387.145294, 169.0], [417.155914, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 973.6842 Da; putative annotation: N/A; putative formula: C54H107N3O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1355.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048290TP96_3Lneg_P2c9_01_14343:scan:5832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342908", "EXTRACTSCAN": "21369", "SCANS": "21369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-2917000002-6c37dea964902dbec698"}, "peaks": [[59.012299, 203.0], [71.014702, 200.0], [89.026199, 236.0], [95.012901, 150.0], [99.009102, 130.0], [101.024597, 336.0], [102.954002, 122.0], [112.041298, 139.0], [113.025497, 122.0], [119.034401, 255.0], [142.050598, 153.0], [143.033905, 327.0], [149.043701, 178.0], [154.050598, 688.0], [155.055298, 161.0], [161.046997, 425.0], [172.062607, 117.0], [174.824997, 128.0], [174.958099, 241.0], [179.056396, 216.0], [184.059799, 142.0], [197.040405, 111.0], [220.082199, 142.0], [224.938904, 125.0], [242.942307, 119.0], [248.957596, 117.0], [250.069702, 142.0], [364.123199, 408.0], [378.920807, 114.0], [385.930695, 122.0], [459.930389, 125.0], [620.601807, 244.0], [622.61322, 183.0], [764.64209, 105.0], [783.635803, 191.0], [878.478577, 153.0], [881.512085, 108.0], [944.702026, 555.0], [945.70343, 377.0], [946.714905, 153.0], [947.709229, 108.0], [972.719971, 108.0], [1083.751953, 305.0], [1148.792725, 114.0], [1309.730347, 111.0], [1309.839722, 999.0], [1310.84375, 558.0], [1311.842651, 541.0], [1313.836182, 147.0], [1355.83606, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 174.0323 Da; putative annotation: N/A; putative formula: C3H6N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_101:scan:1468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342909", "EXTRACTSCAN": "21370", "SCANS": "21370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-9410000000-5ca97bb5a9a2fcda4a85"}, "peaks": [[56.245701, 483.0], [59.013302, 999.0], [69.033798, 544.0], [71.012299, 547.0], [72.991798, 866.0], [85.028, 544.0], [87.007202, 559.0], [97.403397, 445.0], [112.040497, 577.0], [135.080505, 472.0], [136.076996, 451.0], [173.019196, 489.0], [175.110703, 544.0], [217.121002, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 547.528 Da; putative annotation: N/A; putative formula: C35H69N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.637000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:625_SPC-WM_n:scan:4969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342910", "EXTRACTSCAN": "21371", "SCANS": "21371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5922010000-6f56a9ceeef9c0f04636"}, "peaks": [[77.019402, 112.0], [82.598999, 119.0], [83.6903, 104.0], [84.605904, 111.0], [84.613701, 109.0], [84.843498, 148.0], [85.028702, 230.0], [89.023697, 990.0], [95.012703, 142.0], [101.023499, 999.0], [110.811996, 131.0], [113.023697, 607.0], [119.034103, 189.0], [143.033798, 299.0], [152.9953, 182.0], [161.0448, 272.0], [179.055496, 274.0], [196.894897, 266.0], [255.011902, 122.0], [257.397186, 121.0], [281.25061, 164.0], [283.265289, 382.0], [305.041901, 341.0], [308.298096, 118.0], [350.909302, 135.0], [364.115112, 138.0], [498.640686, 152.0], [559.218994, 131.0], [564.533875, 211.0], [599.937805, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_AQ_CY:scan:2218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342911", "EXTRACTSCAN": "21372", "SCANS": "21372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0093000000-98d3bf186c9268024592"}, "peaks": [[88.324097, 23.0], [94.266701, 27.0], [104.084801, 27.0], [167.617294, 26.0], [173.456299, 28.0], [218.732895, 69.0], [218.758698, 72.0], [249.025497, 63.0], [265.020111, 999.0], [280.044312, 410.0], [280.996887, 98.0], [292.026001, 238.0], [303.161285, 36.0], [308.992188, 524.0], [309.028992, 46.0], [324.015289, 101.0], [324.053894, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 645.641 Da; putative annotation: N/A; putative formula: C43H83NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "986.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:918_SPC-WM_n:scan:7072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342912", "EXTRACTSCAN": "21373", "SCANS": "21373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4901000000-599bdcffca86f8411970"}, "peaks": [[83.899498, 132.0], [84.391098, 133.0], [85.028702, 208.0], [89.023697, 999.0], [95.057999, 128.0], [96.123596, 153.0], [100.932503, 244.0], [101.0233, 784.0], [102.814301, 178.0], [113.024002, 683.0], [119.034203, 310.0], [143.0354, 166.0], [158.974106, 147.0], [161.044403, 184.0], [174.954605, 248.0], [179.055405, 316.0], [222.253204, 148.0], [305.033386, 256.0], [381.37149, 160.0], [387.639587, 170.0], [662.65033, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305197 Harmol (delta mass: 198.0713 Da; putative annotation: N/A; putative formula: C2H10N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342913", "EXTRACTSCAN": "21374", "SCANS": "21374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-4218a775387bf970f2e1"}, "peaks": [[66.133499, 76.0], [66.266998, 95.0], [147.749603, 86.0], [154.048096, 256.0], [165.040802, 139.0], [169.072495, 140.0], [170.020294, 98.0], [181.036102, 92.0], [197.067001, 999.0], [261.92099, 84.0], [268.168915, 94.0], [277.516113, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 102.068 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:3228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342914", "EXTRACTSCAN": "21375", "SCANS": "21375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-3950000000-0faae79b09a58aed3a02"}, "peaks": [[62.636398, 60.0], [65.647301, 67.0], [69.033096, 76.0], [70.236298, 204.0], [81.020699, 82.0], [90.038101, 59.0], [96.780899, 67.0], [100.260696, 56.0], [117.833397, 70.0], [136.075607, 115.0], [147.031799, 68.0], [162.054901, 227.0], [164.070099, 209.0], [189.417892, 59.0], [194.081299, 999.0], [234.113403, 375.0], [236.129196, 96.0], [241.354797, 58.0], [266.138794, 575.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 138.0101 Da; putative annotation: N/A; putative formula: C2H6N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.30.LWS2_neg:scan:1684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342915", "EXTRACTSCAN": "21376", "SCANS": "21376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0699-1932000000-1e498f588720713ed56c"}, "peaks": [[79.019997, 256.0], [95.013199, 211.0], [111.045898, 270.0], [120.022003, 315.0], [123.006798, 317.0], [125.024101, 339.0], [126.027397, 390.0], [137.025101, 629.0], [139.039597, 452.0], [165.018997, 249.0], [167.032806, 452.0], [179.036301, 407.0], [203.0336, 203.0], [219.067093, 766.0], [221.047607, 208.0], [261.076996, 446.0], [305.065308, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 60.0713 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:8738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342916", "EXTRACTSCAN": "21377", "SCANS": "21377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5930000000-8b1ffe0035c8e3c5158a"}, "peaks": [[57.033001, 41.0], [59.012402, 855.0], [61.9869, 91.0], [68.996597, 65.0], [71.012299, 83.0], [74.0233, 53.0], [75.007202, 184.0], [81.032997, 43.0], [83.048897, 36.0], [84.988998, 35.0], [85.028, 95.0], [87.007301, 47.0], [89.022797, 62.0], [96.958397, 31.0], [97.027702, 155.0], [101.022797, 39.0], [109.028198, 54.0], [111.043503, 105.0], [112.995903, 108.0], [113.058998, 39.0], [113.095299, 42.0], [125.022202, 44.0], [127.111099, 75.0], [138.030396, 106.0], [139.038605, 60.0], [141.015106, 82.0], [151.074799, 46.0], [151.110992, 33.0], [154.989197, 33.0], [155.106201, 37.0], [156.985703, 999.0], [157.0103, 96.0], [157.085297, 283.0], [157.121597, 143.0], [157.989502, 43.0], [161.043793, 61.0], [171.100998, 51.0], [179.054199, 511.0], [195.099304, 93.0], [195.136902, 78.0], [221.080093, 63.0], [221.116302, 72.0], [223.026703, 445.0], [224.027496, 45.0], [238.867203, 51.0], [239.067093, 41.0], [239.091293, 161.0], [239.127106, 285.0], [239.163605, 121.0], [239.199799, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 162.0627 Da; putative annotation: N/A; putative formula: C7H15PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342917", "EXTRACTSCAN": "21378", "SCANS": "21378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0290000000-3baf488c352a02a3a611"}, "peaks": [[54.040699, 12.0], [85.029602, 19.0], [87.009598, 16.0], [98.352699, 14.0], [105.020103, 25.0], [123.009804, 25.0], [123.046303, 41.0], [124.049202, 18.0], [129.019699, 44.0], [130.024002, 14.0], [134.037994, 20.0], [135.044296, 26.0], [139.039795, 33.0], [140.043594, 28.0], [177.041306, 18.0], [188.385605, 16.0], [191.072205, 47.0], [192.076401, 91.0], [193.052307, 43.0], [194.054306, 55.0], [209.082306, 612.0], [210.086304, 999.0], [210.138504, 33.0], [211.096405, 16.0], [264.475189, 16.0], [372.139404, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 275.2609 Da; putative annotation: N/A; putative formula: C19H33N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342918", "EXTRACTSCAN": "21379", "SCANS": "21379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054x-9480200000-66723811c23dffdf7e54"}, "peaks": [[59.013, 478.0], [59.408501, 65.0], [63.4002, 64.0], [71.013298, 372.0], [72.0448, 102.0], [85.028999, 375.0], [89.023804, 280.0], [90.513, 89.0], [101.0243, 203.0], [106.971603, 73.0], [140.071594, 108.0], [141.479706, 78.0], [149.144897, 74.0], [194.103195, 448.0], [279.233185, 999.0], [292.265015, 631.0], [378.303192, 97.0], [456.33371, 541.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinol (delta mass: 28.0677 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "153.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D4:scan:460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342919", "EXTRACTSCAN": "21380", "SCANS": "21380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-2900000000-eaedabd502dda4e3d44d"}, "peaks": [[50.9286, 98.0], [53.022999, 105.0], [56.745899, 95.0], [57.034, 221.0], [63.1852, 114.0], [90.822304, 121.0], [97.029701, 211.0], [98.037804, 120.0], [109.0298, 381.0], [109.0662, 350.0], [110.001099, 582.0], [110.008102, 119.0], [110.056801, 166.0], [125.024597, 254.0], [130.541702, 101.0], [135.535004, 123.0], [137.996307, 304.0], [138.069595, 194.0], [153.019501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 550.3148 Da; putative annotation: Chenodeoxycholic acid 24-acyl-.beta.-D-glucuronide; putative formula: C30H46O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342920", "EXTRACTSCAN": "21381", "SCANS": "21381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9501010000-02534572f791574ebdfc"}, "peaks": [[51.557598, 87.0], [55.640099, 94.0], [57.0336, 195.0], [59.012901, 276.0], [68.994598, 143.0], [69.0336, 300.0], [71.012802, 424.0], [71.049103, 115.0], [72.991997, 333.0], [73.028297, 363.0], [74.0364, 114.0], [75.007698, 149.0], [85.028503, 467.0], [87.007698, 327.0], [87.044197, 300.0], [92.812798, 105.0], [97.028397, 225.0], [99.007599, 999.0], [99.044296, 458.0], [101.023102, 128.0], [109.064903, 117.0], [112.984596, 334.0], [113.023499, 603.0], [113.184196, 110.0], [121.028503, 139.0], [123.043503, 151.0], [123.080597, 115.0], [125.059601, 120.0], [141.018402, 751.0], [149.095306, 102.0], [151.038696, 184.0], [159.029099, 277.0], [164.105103, 98.0], [195.744293, 105.0], [196.179398, 98.0], [197.343994, 109.0], [224.418594, 131.0], [351.219086, 352.0], [352.220215, 133.0], [361.167114, 149.0], [461.329315, 155.0], [505.316498, 242.0], [549.30542, 559.0], [550.307495, 120.0], [551.320312, 188.0], [691.33667, 176.0], [693.345398, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 142.0239 Da; putative annotation: alpha-ketoadipic acid - 40.0 eV; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run984:scan:5445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342921", "EXTRACTSCAN": "21382", "SCANS": "21382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9410040000-88e28e7530ffad61a884"}, "peaks": [[57.374298, 28.0], [59.013199, 999.0], [59.271599, 32.0], [70.138199, 32.0], [71.013397, 254.0], [76.8647, 33.0], [87.008499, 106.0], [87.6259, 33.0], [89.024498, 229.0], [91.691299, 36.0], [99.842796, 42.0], [101.024498, 139.0], [103.773499, 34.0], [111.006798, 38.0], [112.560997, 38.0], [113.024399, 86.0], [131.978394, 36.0], [141.016907, 282.0], [142.854507, 34.0], [151.988403, 39.0], [153.016907, 82.0], [179.054901, 53.0], [215.401901, 39.0], [221.066299, 117.0], [243.048096, 156.0], [252.826797, 44.0], [272.242096, 47.0], [387.8573, 41.0], [503.162689, 364.0], [525.143982, 412.0], [533.648926, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 34:1 (delta mass: 135.9991 Da; putative annotation: N/A; putative formula: C7H6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.472000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_18.146:scan:1322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342922", "EXTRACTSCAN": "21383", "SCANS": "21383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0190201000-02859d95b07fdc0b6958"}, "peaks": [[78.960197, 67.0], [152.995193, 223.0], [253.215805, 433.0], [254.234497, 44.0], [255.223495, 44.0], [255.242706, 11.0], [279.226105, 23.0], [281.248413, 999.0], [389.203705, 54.0], [417.247314, 182.0], [417.264404, 42.0], [435.245087, 136.0], [480.286011, 15.0], [671.437622, 18.0], [671.457886, 178.0], [671.507019, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 484.2837 Da; putative annotation: N/A; putative formula: C30H36N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342923", "EXTRACTSCAN": "21384", "SCANS": "21384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-6611009000-59cf4236e2445b48b0e0"}, "peaks": [[54.701401, 99.0], [57.0965, 107.0], [59.0126, 223.0], [71.012497, 328.0], [89.022797, 313.0], [95.129303, 101.0], [96.998703, 221.0], [101.023003, 278.0], [130.126404, 110.0], [136.7258, 97.0], [161.044601, 425.0], [162.317703, 110.0], [163.695007, 109.0], [179.055496, 252.0], [251.525101, 105.0], [283.170898, 110.0], [283.742096, 101.0], [314.09491, 104.0], [335.450897, 99.0], [343.533691, 105.0], [455.279999, 193.0], [617.333191, 977.0], [663.341614, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-4-carbonitrile (delta mass: 290.1373 Da; putative annotation: N/A; putative formula: C14H26O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC03:scan:8778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342924", "EXTRACTSCAN": "21385", "SCANS": "21385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0109100000-84d7d266a227d659e4f6"}, "peaks": [[141.051193, 999.0], [355.155701, 921.0], [355.164703, 793.0], [355.167694, 868.0], [355.173706, 954.0], [356.105713, 401.0], [356.174591, 868.0], [371.253296, 270.0], [424.700592, 109.0], [431.173004, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 400.1516 Da; putative annotation: N/A; putative formula: C14H28N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:8484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342925", "EXTRACTSCAN": "21386", "SCANS": "21386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-6901000000-4fdd42578bccbd271515"}, "peaks": [[52.172401, 93.0], [57.8685, 93.0], [58.039902, 88.0], [59.013199, 346.0], [64.184097, 89.0], [69.351402, 102.0], [70.585197, 93.0], [71.013397, 233.0], [77.631302, 98.0], [80.485802, 97.0], [87.481003, 125.0], [89.0242, 999.0], [101.0243, 245.0], [109.029297, 108.0], [112.463097, 120.0], [112.986, 161.0], [121.851097, 110.0], [125.024399, 172.0], [130.976898, 128.0], [131.035004, 491.0], [149.045593, 390.0], [161.024399, 236.0], [166.450806, 106.0], [169.014008, 185.0], [172.640396, 105.0], [181.050507, 124.0], [186.590195, 102.0], [191.056107, 394.0], [216.607193, 107.0], [233.003098, 146.0], [300.998993, 166.0], [316.346405, 106.0], [365.203186, 118.0], [399.142609, 180.0], [462.195007, 122.0], [539.759583, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-mannitol CollisionEnergy:102040 (delta mass: 87.9949 Da; putative annotation: N/A; putative formula: C6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342926", "EXTRACTSCAN": "21387", "SCANS": "21387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-8590000000-9da9026b9d4421ab2815"}, "peaks": [[59.012901, 301.0], [70.364899, 54.0], [70.670303, 47.0], [71.012802, 179.0], [72.992203, 180.0], [73.028503, 159.0], [74.023598, 58.0], [75.007896, 90.0], [77.915802, 57.0], [85.028503, 104.0], [88.039597, 85.0], [89.023399, 999.0], [89.029198, 79.0], [97.028603, 67.0], [97.697502, 52.0], [99.0439, 58.0], [101.023598, 91.0], [109.028702, 156.0], [114.833603, 58.0], [119.0494, 86.0], [121.065498, 51.0], [123.044098, 117.0], [126.055199, 56.0], [131.033997, 91.0], [143.034195, 76.0], [147.043594, 69.0], [154.049896, 58.0], [155.082397, 71.0], [163.060898, 309.0], [163.0737, 64.0], [165.054993, 155.0], [181.050797, 170.0], [207.113403, 58.0], [209.045502, 224.0], [209.093201, 63.0], [221.045593, 94.0], [223.082199, 135.0], [224.947998, 61.0], [225.125793, 82.0], [268.205109, 59.0], [269.066498, 935.0], [269.115112, 393.0], [269.169586, 184.0], [269.211609, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 41.9737 Da; putative annotation: N/A; putative formula: CH-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2110148_neg:scan:3472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342927", "EXTRACTSCAN": "21388", "SCANS": "21388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-3369000000-719deef924bc507a6fa1"}, "peaks": [[57.034199, 163.0], [59.013401, 173.0], [62.473999, 107.0], [66.283501, 89.0], [66.710999, 108.0], [79.505898, 108.0], [89.5951, 95.0], [102.408997, 97.0], [103.429604, 104.0], [132.131897, 99.0], [137.060501, 158.0], [172.772705, 102.0], [173.7453, 112.0], [175.111801, 113.0], [189.092697, 124.0], [229.1241, 109.0], [243.138702, 211.0], [243.175995, 187.0], [269.117798, 117.0], [269.154297, 231.0], [271.134491, 123.0], [287.128204, 253.0], [287.165314, 555.0], [307.1185, 125.0], [307.155792, 219.0], [310.485901, 112.0], [313.144287, 277.0], [322.028015, 105.0], [331.118591, 347.0], [331.154907, 999.0], [331.190399, 177.0], [357.169312, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 210.1256 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:11077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342928", "EXTRACTSCAN": "21389", "SCANS": "21389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-2910000000-0bb4fb05223b09fca2c3"}, "peaks": [[59.013199, 36.0], [59.983601, 31.0], [60.7686, 34.0], [61.987701, 49.0], [64.752098, 33.0], [71.013397, 50.0], [74.1875, 40.0], [75.309303, 34.0], [80.811302, 52.0], [87.008598, 94.0], [88.566002, 41.0], [91.913597, 107.0], [93.034401, 283.0], [101.024498, 108.0], [103.275002, 40.0], [109.381699, 36.0], [111.045303, 42.0], [112.985901, 188.0], [113.024399, 132.0], [115.152397, 44.0], [131.067307, 42.0], [157.973801, 39.0], [165.128494, 78.0], [173.045395, 291.0], [173.082001, 79.0], [177.128204, 129.0], [183.138794, 97.0], [191.056107, 999.0], [192.059494, 70.0], [195.139008, 650.0], [196.142593, 63.0], [238.200394, 38.0], [239.128998, 316.0], [240.132401, 70.0], [281.138702, 50.0], [401.181396, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 54.0469 Da; putative annotation: N/A; putative formula: C4H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_A7:scan:125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342929", "EXTRACTSCAN": "21390", "SCANS": "21390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9420000000-0bd5fe90d1c5dd6b5202"}, "peaks": [[57.033699, 188.0], [59.0131, 999.0], [70.604897, 160.0], [71.0495, 219.0], [74.603798, 160.0], [75.008003, 189.0], [81.873802, 145.0], [83.049896, 206.0], [85.029099, 346.0], [87.008499, 718.0], [99.044998, 224.0], [109.065498, 165.0], [111.354202, 164.0], [115.040298, 207.0], [124.474602, 203.0], [125.060898, 276.0], [141.091904, 252.0], [145.050201, 217.0], [167.108307, 194.0], [229.072098, 232.0], [229.107605, 818.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Azido-3'-deoxythymidine 5'-monophosphate (delta mass: 97.9432 Da; putative annotation: N/A; putative formula: C3H-2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-07282018-1:scan:359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342930", "EXTRACTSCAN": "21391", "SCANS": "21391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6439200000-81ab12256d41abefa1b5"}, "peaks": [[78.9617, 278.0], [80.373001, 139.0], [96.961601, 708.0], [98.180397, 139.0], [134.043503, 139.0], [137.203201, 139.0], [150.977798, 139.0], [157.513504, 139.0], [176.885605, 278.0], [192.994705, 139.0], [210.997406, 139.0], [212.641006, 139.0], [233.235199, 139.0], [237.719299, 139.0], [248.662201, 139.0], [346.060913, 999.0], [348.085999, 139.0], [350.30191, 139.0], [353.493011, 139.0], [363.817688, 139.0], [378.888, 139.0], [384.041107, 139.0], [425.968689, 139.0], [444.007294, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342931", "EXTRACTSCAN": "21392", "SCANS": "21392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yi-0902002000-27b077aef7b7c6bcad26"}, "peaks": [[79.296997, 63.0], [89.023598, 273.0], [101.023598, 343.0], [113.024002, 135.0], [119.034798, 121.0], [123.400597, 68.0], [131.0345, 86.0], [131.045395, 255.0], [131.081802, 108.0], [143.034195, 146.0], [145.061203, 128.0], [161.043793, 150.0], [173.531006, 527.0], [173.549896, 986.0], [179.054794, 497.0], [221.066605, 162.0], [341.104614, 147.0], [383.118195, 779.0], [485.148987, 96.0], [521.693115, 78.0], [545.173828, 110.0], [665.213196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 76.949 Da; putative annotation: N/A; putative formula: NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:2897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342932", "EXTRACTSCAN": "21393", "SCANS": "21393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1910000000-e5e203ed2cb7c08ebc90"}, "peaks": [[58.994701, 39.0], [59.012501, 57.0], [74.023102, 25.0], [76.020897, 25.0], [79.955803, 242.0], [80.9636, 78.0], [83.023499, 53.0], [96.958397, 38.0], [119.048798, 79.0], [121.028, 290.0], [122.982903, 29.0], [123.043999, 41.0], [124.005798, 208.0], [128.033707, 129.0], [129.054398, 25.0], [130.085999, 185.0], [134.059799, 61.0], [135.044205, 42.0], [137.059494, 24.0], [138.031006, 70.0], [150.054596, 144.0], [152.034103, 24.0], [153.054504, 50.0], [162.055099, 26.0], [163.038498, 47.0], [164.070694, 26.0], [165.054398, 134.0], [165.995407, 52.0], [167.033707, 55.0], [167.070404, 43.0], [173.070999, 26.0], [177.042297, 39.0], [178.049896, 999.0], [178.083298, 40.0], [179.054001, 80.0], [181.049805, 160.0], [181.085602, 31.0], [182.054794, 24.0], [186.022003, 81.0], [192.065598, 29.0], [193.049606, 25.0], [201.124496, 43.0], [203.031799, 27.0], [212.001495, 160.0], [212.103394, 78.0], [222.991501, 39.0], [227.030106, 32.0], [242.0495, 68.0], [245.018997, 46.0], [254.114197, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dimethyl-1H-benzimidazole-2-thiol (delta mass: 43.9966 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:2300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342933", "EXTRACTSCAN": "21394", "SCANS": "21394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-f1504d11bac3a58088a8"}, "peaks": [[91.051697, 15.0], [93.033699, 15.0], [101.039299, 17.0], [107.051598, 12.0], [108.020897, 27.0], [117.034401, 19.0], [119.051697, 18.0], [121.029404, 51.0], [121.066902, 13.0], [122.037003, 34.0], [129.032898, 26.0], [131.0495, 19.0], [133.030502, 22.0], [134.037003, 62.0], [135.044006, 44.0], [145.028397, 23.0], [147.041901, 37.0], [148.054092, 10.0], [149.061096, 63.0], [157.032806, 12.0], [158.038406, 47.0], [159.0448, 29.0], [160.056198, 13.0], [161.024597, 177.0], [162.029602, 78.0], [173.020706, 26.0], [173.036194, 13.0], [174.033905, 84.0], [175.040604, 258.0], [176.047607, 88.0], [176.490601, 26.0], [177.055298, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-diacetylphloroglucinol (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_B6_526:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342934", "EXTRACTSCAN": "21395", "SCANS": "21395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-9550000000-a10856fe32b5f246a00e"}, "peaks": [[60.9865, 24.0], [76.957199, 42.0], [77.039001, 11.0], [79.0187, 53.0], [81.034203, 51.0], [83.013603, 999.0], [93.034599, 14.0], [93.0709, 14.0], [95.050201, 87.0], [123.045197, 53.0], [125.024399, 35.0], [137.061096, 57.0], [138.032303, 10.0], [139.040497, 13.0], [149.024704, 25.0], [151.004105, 16.0], [165.041504, 14.0], [165.055695, 389.0], [167.035004, 197.0], [209.045593, 691.0], [245.022293, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 32.026 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:1428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342935", "EXTRACTSCAN": "21396", "SCANS": "21396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0900000000-4272f5cdd29494962bfc"}, "peaks": [[69.4011, 11.0], [71.013199, 16.0], [72.992302, 20.0], [73.028603, 43.0], [85.028503, 83.0], [87.007797, 25.0], [99.007599, 25.0], [101.023399, 108.0], [103.039299, 13.0], [109.028702, 20.0], [113.0233, 226.0], [117.018402, 23.0], [125.023003, 38.0], [127.039001, 28.0], [129.018005, 56.0], [131.033707, 518.0], [131.050903, 11.0], [135.028305, 12.0], [143.033707, 164.0], [145.929596, 15.0], [147.029297, 19.0], [157.013, 96.0], [159.028595, 13.0], [161.044205, 50.0], [173.532806, 26.0], [173.551102, 21.0], [175.023407, 999.0], [175.042007, 11.0], [177.038193, 13.0], [189.039001, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Succinic semialdehyde (delta mass: 27.9955 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "129.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S1:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342936", "EXTRACTSCAN": "21397", "SCANS": "21397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9500000000-89a860f24d2c7edbaa54"}, "peaks": [[55.0187, 811.0], [59.014702, 458.0], [68.998398, 330.0], [73.027397, 510.0], [85.031998, 367.0], [101.026199, 999.0], [111.009201, 628.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 145.0764 Da; putative annotation: N/A; putative formula: C5H12N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "648.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085520:20190429-ZJM-N-ZJM-1:scan:397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342937", "EXTRACTSCAN": "21398", "SCANS": "21398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0000091000-2b28eb2bdc9041058b8b"}, "peaks": [[144.066498, 11.0], [161.046707, 10.0], [179.056396, 51.0], [221.0672, 36.0], [281.087585, 19.0], [306.118988, 25.0], [323.096893, 20.0], [341.108795, 35.0], [501.540192, 10.0], [503.162598, 999.0], [648.239319, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 606.3512 Da; putative annotation: N/A; putative formula: C34H55O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8469:scan:424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342938", "EXTRACTSCAN": "21399", "SCANS": "21399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-0931100003-fc2d3aff5e1ee3412d61"}, "peaks": [[101.025902, 127.0], [113.020897, 129.0], [125.0243, 523.0], [131.033997, 207.0], [139.033096, 108.0], [143.035202, 427.0], [161.047104, 541.0], [171.099701, 56.0], [174.951599, 86.0], [179.054398, 932.0], [180.061996, 74.0], [201.112503, 48.0], [202.695404, 107.0], [204.995697, 154.0], [245.075897, 121.0], [263.077606, 677.0], [323.095001, 391.0], [401.198608, 71.0], [421.220886, 50.0], [425.104797, 117.0], [425.136902, 161.0], [452.893097, 69.0], [467.035492, 76.0], [498.992615, 79.0], [513.288025, 62.0], [577.316406, 104.0], [739.3797, 60.0], [739.447205, 145.0], [801.375671, 35.0], [870.487793, 78.0], [901.456787, 999.0], [901.832703, 38.0], [902.444824, 211.0], [903.449402, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 342.1151 Da; putative annotation: N/A; putative formula: C17H18N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A2:scan:67", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342939", "EXTRACTSCAN": "21400", "SCANS": "21400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-6900000000-c7db483036c240afafa6"}, "peaks": [[59.0131, 101.0], [71.013298, 690.0], [72.992401, 80.0], [73.028702, 63.0], [75.008202, 373.0], [87.0084, 107.0], [87.045601, 52.0], [87.751602, 49.0], [89.024002, 199.0], [104.560799, 57.0], [105.019203, 92.0], [113.0243, 69.0], [115.003799, 246.0], [115.040199, 59.0], [119.034401, 68.0], [141.930099, 56.0], [159.029907, 458.0], [161.0457, 74.0], [164.1297, 57.0], [177.040298, 999.0], [190.993896, 69.0], [302.647095, 65.0], [324.198212, 65.0], [519.154724, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-, methyl ester (delta mass: 67.9965 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:HLB_Blank_NEG_1:scan:2339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342940", "EXTRACTSCAN": "21401", "SCANS": "21401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-37a31d9b9cc640fb4683"}, "peaks": [[53.9921, 32.0], [83.827301, 30.0], [161.688507, 31.0], [224.237701, 47.0], [329.175507, 999.0], [361.202606, 498.0], [397.162689, 109.0], [429.187286, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 262.0232 Da; putative annotation: N/A; putative formula: C12H10N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_28_HILICneg:scan:14263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342941", "EXTRACTSCAN": "21402", "SCANS": "21402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8561192000-fa9741191f670f2802be"}, "peaks": [[59.014, 328.0], [86.173698, 129.0], [89.0252, 309.0], [93.606201, 137.0], [101.024902, 213.0], [113.024002, 175.0], [179.056595, 191.0], [215.494293, 131.0], [221.067902, 340.0], [279.026215, 271.0], [326.523804, 126.0], [486.682495, 121.0], [545.174988, 999.0], [603.131897, 222.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 340.3004 Da; putative annotation: N/A; putative formula: C20H41N2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:2356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342942", "EXTRACTSCAN": "21403", "SCANS": "21403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-5900000000-c1a01167e543d9dacd38"}, "peaks": [[50.232498, 136.0], [55.986099, 149.0], [59.012402, 485.0], [61.200802, 156.0], [65.305099, 143.0], [71.012497, 401.0], [73.028099, 213.0], [77.061203, 146.0], [101.023102, 999.0], [112.984299, 285.0], [113.023102, 344.0], [127.192299, 164.0], [135.855896, 149.0], [161.044403, 469.0], [196.882095, 221.0], [197.035004, 170.0], [328.873108, 233.0], [452.351898, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 408.2907 Da; putative annotation: N/A; putative formula: C23H41N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.478000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:4048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342943", "EXTRACTSCAN": "21404", "SCANS": "21404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1662900000-338a07f6b8c7fdce3774"}, "peaks": [[59.012402, 107.0], [80.963898, 98.0], [92.660896, 62.0], [125.095398, 17.0], [134.036606, 62.0], [135.044403, 198.0], [149.060303, 716.0], [175.038895, 35.0], [274.098785, 34.0], [289.120209, 999.0], [290.125, 15.0], [307.190308, 268.0], [325.205414, 88.0], [393.262604, 33.0], [405.268097, 58.0], [406.268402, 49.0], [407.178802, 279.0], [407.233185, 15.0], [407.281891, 325.0], [409.261108, 72.0], [423.272308, 41.0], [439.19339, 542.0], [440.189911, 13.0], [455.205902, 50.0], [487.239105, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 953.7204 Da; putative annotation: N/A; putative formula: C72H91NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1261.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:851_SPC-WM_n:scan:5092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342944", "EXTRACTSCAN": "21405", "SCANS": "21405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7491000000-bbe02031d1f11a1d45e3"}, "peaks": [[83.013298, 69.0], [87.008003, 623.0], [89.023804, 56.0], [100.039497, 59.0], [101.023804, 50.0], [102.042999, 47.0], [113.023804, 51.0], [126.054802, 56.0], [134.830902, 44.0], [138.054398, 50.0], [142.050095, 75.0], [170.045502, 72.0], [290.088013, 999.0], [305.026001, 117.0], [305.065491, 83.0], [956.68512, 47.0], [1015.634521, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 120.1988 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD82_C_Solirubrobacter_sp_URHD0082______Run160:scan:546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342945", "EXTRACTSCAN": "21406", "SCANS": "21406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-7960000000-b04b9b753c7427bbe799"}, "peaks": [[50.9659, 79.0], [52.9291, 69.0], [59.969898, 119.0], [63.217999, 87.0], [65.245399, 96.0], [71.012398, 501.0], [73.027901, 146.0], [73.901802, 87.0], [74.345802, 96.0], [74.371696, 93.0], [74.5383, 110.0], [85.028099, 181.0], [101.022903, 532.0], [108.539597, 102.0], [131.377396, 119.0], [142.350998, 114.0], [150.994995, 101.0], [163.060104, 973.0], [216.201096, 115.0], [224.132294, 102.0], [283.11969, 156.0], [283.264496, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 515.4197 Da; putative annotation: N/A; putative formula: C30H61NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-10_neg_1:scan:4431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342946", "EXTRACTSCAN": "21407", "SCANS": "21407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kl-9420114000-4a8cab393875ea16a3f7"}, "peaks": [[52.9375, 83.0], [57.033699, 81.0], [59.012798, 139.0], [71.0131, 428.0], [72.991997, 145.0], [75.007797, 139.0], [78.918098, 127.0], [80.915604, 184.0], [85.028702, 464.0], [87.007797, 172.0], [90.773903, 102.0], [99.007401, 119.0], [100.127197, 98.0], [101.563904, 106.0], [113.023399, 612.0], [114.444099, 93.0], [115.447701, 90.0], [221.361404, 163.0], [221.385803, 197.0], [270.170685, 139.0], [496.399689, 250.0], [514.411072, 420.0], [690.4422, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 659.6578 Da; putative annotation: N/A; putative formula: C44H85NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1000.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:8633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342947", "EXTRACTSCAN": "21408", "SCANS": "21408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-3911000000-f2bcd2b14d09e9b4c156"}, "peaks": [[85.029099, 153.0], [89.023697, 999.0], [101.023697, 868.0], [103.845398, 115.0], [113.023598, 596.0], [119.034401, 219.0], [128.046799, 103.0], [139.596695, 106.0], [143.033798, 228.0], [146.960495, 119.0], [152.168106, 100.0], [174.955093, 114.0], [179.055405, 144.0], [212.917801, 109.0], [228.097107, 113.0], [232.2939, 114.0], [305.031189, 369.0], [563.46991, 126.0], [676.668396, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 217.1106 Da; putative annotation: N/A; putative formula: C13H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001_134-5:scan:1702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342948", "EXTRACTSCAN": "21409", "SCANS": "21409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0940000000-316fe3a993a5ba75b8df"}, "peaks": [[131.049103, 59.0], [144.080795, 343.0], [145.064499, 15.0], [147.031601, 56.0], [157.0522, 101.0], [170.060303, 70.0], [172.075897, 999.0], [216.066299, 554.0], [216.101501, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 110.917 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.941000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Sept_m34:scan:2799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342949", "EXTRACTSCAN": "21410", "SCANS": "21410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9700000000-c534f30ff62f7ebc937e"}, "peaks": [[58.024601, 48.0], [59.008598, 64.0], [61.982899, 177.0], [62.958801, 40.0], [68.989899, 82.0], [70.172203, 231.0], [71.008499, 737.0], [74.019501, 46.0], [78.954903, 352.0], [79.953003, 87.0], [82.025902, 46.0], [88.037598, 224.0], [89.021599, 999.0], [96.925201, 74.0], [98.059601, 46.0], [99.924698, 260.0], [103.975899, 68.0], [104.994598, 67.0], [110.941704, 59.0], [112.039902, 72.0], [112.938698, 42.0], [115.000099, 49.0], [115.920197, 126.0], [116.927597, 176.0], [117.014702, 45.0], [128.034393, 50.0], [130.050095, 74.0], [130.086594, 183.0], [131.035294, 47.0], [131.070099, 58.0], [132.990005, 73.0], [135.005905, 57.0], [137.095993, 54.0], [139.111694, 177.0], [154.904099, 244.0], [155.1064, 56.0], [156.101501, 79.0], [157.134003, 52.0], [160.985306, 49.0], [172.885406, 206.0], [178.993301, 56.0], [180.077103, 69.0], [180.991302, 190.0], [183.102402, 54.0], [199.002899, 186.0], [199.073593, 51.0], [199.096497, 73.0], [199.133408, 70.0], [199.850906, 123.0], [200.093704, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 209.2031 Da; putative annotation: N/A; putative formula: C11H23N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D2_TF_D_Lip_Neg:scan:978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342950", "EXTRACTSCAN": "21411", "SCANS": "21411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-2932110000-f94b4244d32a16f6b180"}, "peaks": [[73.028999, 320.0], [73.638702, 133.0], [82.983902, 138.0], [89.023903, 283.0], [91.748596, 129.0], [96.584, 137.0], [97.122498, 154.0], [99.4636, 145.0], [101.023697, 582.0], [113.023903, 171.0], [115.520798, 136.0], [119.0345, 154.0], [121.029099, 219.0], [132.532806, 136.0], [143.008804, 153.0], [147.298004, 188.0], [147.307495, 516.0], [147.318604, 480.0], [147.326996, 234.0], [147.336502, 156.0], [147.3461, 178.0], [161.044693, 999.0], [162.048294, 288.0], [162.184998, 135.0], [173.402802, 783.0], [179.055206, 331.0], [180.058807, 313.0], [209.518097, 155.0], [220.146103, 169.0], [221.065704, 490.0], [221.1539, 303.0], [222.069199, 238.0], [228.133896, 190.0], [236.103806, 221.0], [271.166199, 186.0], [293.174805, 317.0], [341.107513, 250.0], [342.111603, 324.0], [383.116302, 212.0], [384.121185, 618.0], [391.304688, 173.0], [426.131287, 247.0], [444.1427, 193.0], [474.23291, 494.0], [504.161591, 317.0], [504.242615, 320.0], [532.403381, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 138.0377 Da; putative annotation: N/A; putative formula: CH6N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:8787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342951", "EXTRACTSCAN": "21412", "SCANS": "21412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0920000000-c030fed0a43ed39cb199"}, "peaks": [[65.004402, 22.0], [93.034203, 319.0], [94.044296, 26.0], [100.003799, 55.0], [117.0345, 686.0], [117.082497, 39.0], [118.038597, 79.0], [121.030899, 20.0], [124.018898, 90.0], [133.024307, 109.0], [135.044205, 31.0], [139.039902, 507.0], [140.044998, 107.0], [148.0168, 448.0], [149.021301, 77.0], [161.024307, 217.0], [162.025208, 127.0], [163.039703, 999.0], [164.043793, 110.0], [165.018494, 110.0], [166.0233, 35.0], [181.048996, 67.0], [181.056793, 18.0], [181.062302, 61.0], [189.130402, 25.0], [192.008896, 62.0], [201.111496, 26.0], [201.127701, 185.0], [207.0298, 460.0], [208.033707, 26.0], [214.132507, 40.0], [217.121399, 33.0], [217.134399, 13.0], [247.126404, 28.0], [257.214111, 101.0], [258.150696, 159.0], [271.067688, 45.0], [283.158386, 30.0], [301.150299, 63.0], [301.167694, 102.0], [301.2005, 78.0], [301.220001, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 484.2388 Da; putative annotation: N/A; putative formula: C24H36O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342952", "EXTRACTSCAN": "21413", "SCANS": "21413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-3d53ccdb482cd253c5c5"}, "peaks": [[59.012501, 24.0], [71.012398, 46.0], [72.991798, 10.0], [73.028099, 16.0], [85.028099, 30.0], [89.023003, 55.0], [99.007301, 62.0], [101.023003, 24.0], [113.023003, 111.0], [117.033096, 41.0], [131.033401, 12.0], [134.035995, 718.0], [135.044601, 31.0], [137.023499, 11.0], [149.059494, 134.0], [160.015396, 58.0], [161.023499, 21.0], [161.0439, 10.0], [175.039001, 174.0], [178.026306, 31.0], [179.033493, 12.0], [191.070602, 19.0], [193.049606, 999.0], [194.052704, 28.0], [221.081207, 39.0], [235.060501, 69.0], [265.071503, 112.0], [307.081909, 29.0], [325.092285, 14.0], [367.103607, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 88.0152 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:1173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342953", "EXTRACTSCAN": "21414", "SCANS": "21414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-9755100100-6701fe544599b8404537"}, "peaks": [[79.848503, 99.0], [82.942001, 125.0], [83.013496, 112.0], [85.029099, 157.0], [85.507698, 102.0], [87.008499, 623.0], [89.0242, 234.0], [91.292, 103.0], [93.032501, 91.0], [95.013802, 123.0], [95.840599, 108.0], [101.024101, 185.0], [113.024498, 704.0], [122.008904, 110.0], [123.5914, 113.0], [134.541794, 103.0], [161.045593, 279.0], [179.055801, 107.0], [221.067398, 226.0], [291.07251, 999.0], [316.940399, 145.0], [355.793488, 121.0], [364.101288, 119.0], [379.304596, 121.0], [383.066803, 134.0], [383.119812, 498.0], [407.122711, 146.0], [417.903503, 116.0], [483.059601, 113.0], [500.891602, 111.0], [753.240784, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 124.0529 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S64_neg_2:scan:642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342954", "EXTRACTSCAN": "21415", "SCANS": "21415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9740000000-9094b1cab6249e5b8296"}, "peaks": [[52.996498, 239.0], [57.033401, 332.0], [58.096001, 201.0], [59.0131, 482.0], [61.845001, 202.0], [71.013, 350.0], [73.0289, 344.0], [73.647797, 240.0], [81.054199, 210.0], [83.049103, 335.0], [85.028702, 647.0], [87.007599, 346.0], [87.044296, 266.0], [95.049301, 260.0], [97.028397, 295.0], [99.044403, 328.0], [105.971703, 218.0], [107.049301, 331.0], [111.044296, 326.0], [111.080399, 218.0], [113.0233, 356.0], [125.059799, 349.0], [127.0392, 230.0], [135.201996, 251.0], [137.060394, 243.0], [139.075897, 247.0], [141.056, 211.0], [155.071106, 295.0], [165.0923, 287.0], [175.076706, 222.0], [184.912292, 300.0], [225.070999, 355.0], [243.113998, 473.0], [287.06839, 335.0], [287.107513, 999.0], [287.149414, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 44.042 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_061:scan:1519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342955", "EXTRACTSCAN": "21416", "SCANS": "21416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9710000000-0ccc9ca07c0b96bf7585"}, "peaks": [[57.033798, 414.0], [59.0126, 852.0], [61.037201, 294.0], [71.012802, 382.0], [72.991699, 999.0], [73.028, 496.0], [75.007202, 354.0], [85.028, 537.0], [87.007797, 404.0], [95.049202, 332.0], [96.959198, 278.0], [97.064796, 358.0], [99.007896, 394.0], [99.043404, 323.0], [101.022697, 308.0], [109.064796, 459.0], [111.043602, 480.0], [113.024399, 291.0], [116.927299, 651.0], [121.064201, 376.0], [123.0438, 339.0], [149.059692, 331.0], [175.111099, 547.0], [178.2948, 487.0], [189.091995, 485.0], [189.128693, 399.0], [191.105392, 331.0], [201.089493, 300.0], [201.129196, 392.0], [219.100296, 364.0], [241.756104, 320.0], [386.161713, 298.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of GLUCURONIC ACID (delta mass: 202.0627 Da; putative annotation: \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\"; putative formula: C12H10O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:4103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342956", "EXTRACTSCAN": "21417", "SCANS": "21417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02dr-9630000000-980c9229401cdce081bc"}, "peaks": [[51.237701, 115.0], [52.316502, 123.0], [52.4217, 95.0], [58.949699, 95.0], [59.012501, 465.0], [59.2435, 111.0], [69.259102, 116.0], [71.012497, 448.0], [71.5354, 110.0], [72.572701, 115.0], [72.991798, 146.0], [75.007301, 209.0], [85.028, 590.0], [95.012299, 127.0], [98.956802, 110.0], [99.007301, 242.0], [113.023003, 519.0], [114.641296, 114.0], [134.944, 116.0], [140.992096, 157.0], [154.027603, 122.0], [160.052002, 296.0], [173.707306, 137.0], [175.038895, 287.0], [175.075897, 538.0], [207.151093, 138.0], [219.066498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 106.042 Da; putative annotation: 3-Hydroxymethyl-phenol - 40.0 eV; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:1387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342957", "EXTRACTSCAN": "21418", "SCANS": "21418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9510000000-231d65288fc7c5cf49ee"}, "peaks": [[57.033199, 94.0], [59.012402, 368.0], [61.055901, 124.0], [71.012398, 291.0], [72.991402, 116.0], [75.007301, 299.0], [85.027802, 641.0], [87.007202, 223.0], [89.022697, 212.0], [93.033096, 363.0], [99.007103, 218.0], [100.618103, 113.0], [110.040001, 117.0], [113.023003, 296.0], [123.043701, 999.0], [130.949097, 147.0], [137.022903, 234.0], [212.075897, 138.0], [231.595093, 127.0], [299.075806, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 36.0209 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_10RF15467_NEG:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342958", "EXTRACTSCAN": "21419", "SCANS": "21419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0292-0920000000-f9f327aade897298f8a2"}, "peaks": [[68.853798, 15.0], [71.012497, 49.0], [72.991699, 61.0], [96.008301, 18.0], [99.007797, 16.0], [99.9245, 72.0], [109.015602, 122.0], [114.018997, 15.0], [115.003098, 16.0], [115.919502, 88.0], [116.070396, 644.0], [116.927101, 30.0], [126.091202, 113.0], [128.071198, 11.0], [142.086197, 15.0], [143.951508, 25.0], [144.922394, 39.0], [152.070602, 111.0], [154.050201, 22.0], [158.080994, 56.0], [170.081299, 130.0], [175.940903, 22.0], [186.076599, 14.0], [187.941193, 80.0], [188.056702, 36.0], [196.060806, 999.0], [197.063904, 21.0], [214.071594, 589.0], [218.923492, 14.0], [232.081894, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 162.0684 Da; putative annotation: N/A; putative formula: C10H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-4-Neg_01_5816:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342959", "EXTRACTSCAN": "21420", "SCANS": "21420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0219000000-a17d501f964c63d47c4e"}, "peaks": [[98.176003, 45.0], [108.9925, 43.0], [109.370102, 42.0], [132.942398, 86.0], [154.974594, 88.0], [158.6306, 77.0], [159.043396, 161.0], [174.065308, 86.0], [174.658096, 51.0], [187.077896, 86.0], [189.058701, 40.0], [196.333405, 62.0], [206.976303, 90.0], [213.815201, 51.0], [227.722198, 53.0], [241.052307, 129.0], [255.062805, 70.0], [263.967194, 51.0], [286.081909, 70.0], [286.302399, 42.0], [299.090302, 142.0], [300.094086, 74.0], [313.10791, 126.0], [318.724915, 46.0], [323.061798, 98.0], [327.124512, 168.0], [329.101288, 72.0], [329.218597, 46.0], [329.985809, 42.0], [343.114594, 147.0], [344.125793, 390.0], [345.135101, 56.0], [346.960999, 123.0], [359.098389, 62.0], [359.151489, 999.0], [359.531494, 42.0], [359.788391, 50.0], [359.937103, 43.0], [359.981689, 51.0], [360.08139, 42.0], [360.152313, 99.0], [360.175415, 61.0], [361.15509, 110.0], [363.135193, 78.0], [365.941986, 90.0], [383.632111, 59.0], [387.063995, 78.0], [400.656403, 45.0], [473.135101, 56.0], [521.21759, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 116.0632 Da; putative annotation: N/A; putative formula: C9H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F10_neg_2:scan:2440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342960", "EXTRACTSCAN": "21421", "SCANS": "21421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9710000000-cb98d1405173461369de"}, "peaks": [[53.889801, 174.0], [57.033298, 183.0], [59.013, 389.0], [63.242699, 140.0], [67.2369, 197.0], [71.012802, 262.0], [72.992203, 432.0], [73.028503, 999.0], [75.007698, 330.0], [81.032997, 211.0], [85.028503, 331.0], [87.007698, 310.0], [87.044197, 278.0], [88.482597, 173.0], [93.033798, 219.0], [95.049004, 236.0], [97.028297, 344.0], [99.0075, 294.0], [99.044098, 303.0], [101.023499, 274.0], [109.028397, 181.0], [111.044403, 227.0], [113.023399, 451.0], [121.0653, 256.0], [122.037697, 202.0], [123.043701, 321.0], [125.023201, 313.0], [127.038498, 182.0], [133.065201, 230.0], [135.080399, 238.0], [137.060699, 224.0], [145.050507, 169.0], [153.090897, 194.0], [155.0354, 195.0], [155.070099, 185.0], [167.070404, 252.0], [179.070801, 259.0], [193.087204, 180.0], [196.646698, 173.0], [225.670303, 307.0], [261.110809, 166.0], [273.114014, 218.0], [299.599609, 172.0], [305.139496, 287.0], [349.127808, 172.0], [381.151215, 169.0], [415.678711, 181.0], [457.171112, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 576.1913 Da; putative annotation: N/A; putative formula: C32H33O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342961", "EXTRACTSCAN": "21422", "SCANS": "21422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w5a-1924020000-73a028139372276b0ba0"}, "peaks": [[73.028397, 193.0], [73.156799, 145.0], [89.023598, 334.0], [101.023399, 999.0], [106.102097, 187.0], [117.297096, 166.0], [131.033295, 185.0], [161.044601, 683.0], [179.055496, 979.0], [221.066895, 486.0], [264.4823, 176.0], [287.2276, 163.0], [306.20459, 342.0], [324.808197, 200.0], [341.10611, 241.0], [383.120087, 721.0], [545.175415, 523.0], [568.000183, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(2-Keto-1-methyl-3H-imidazo[4,5-b]pyridin-6-yl)benzamide (delta mass: 176.0464 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-CQ-1-Neg-5-uL_01_5811:scan:1669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342962", "EXTRACTSCAN": "21423", "SCANS": "21423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0961100000-3e793441f5701ade1946"}, "peaks": [[99.0093, 164.0], [100.176498, 42.0], [100.261597, 48.0], [100.364601, 58.0], [100.429604, 42.0], [112.985703, 118.0], [113.024803, 116.0], [113.9823, 50.0], [114.985802, 42.0], [115.150703, 90.0], [115.525398, 44.0], [117.035202, 538.0], [117.568901, 64.0], [118.050697, 62.0], [119.100403, 46.0], [133.928497, 40.0], [134.038605, 491.0], [134.415298, 46.0], [149.064194, 56.0], [160.015701, 177.0], [175.036606, 92.0], [189.040207, 86.0], [192.877106, 50.0], [193.054504, 429.0], [193.551605, 62.0], [241.975693, 48.0], [243.147507, 104.0], [243.311005, 50.0], [249.060806, 383.0], [252.057404, 112.0], [266.563293, 54.0], [267.046387, 50.0], [267.072998, 999.0], [268.0802, 209.0], [268.149292, 40.0], [269.587585, 46.0], [271.603607, 54.0], [296.559601, 48.0], [302.445709, 48.0], [379.137909, 100.0], [383.104492, 116.0], [395.197998, 78.0], [395.667999, 48.0], [397.287811, 100.0], [399.13269, 94.0], [413.556213, 50.0], [428.714203, 50.0], [443.122101, 371.0], [443.344788, 40.0], [443.554993, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 178.0999 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_049:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342963", "EXTRACTSCAN": "21424", "SCANS": "21424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-7910000000-257703462d9589444b2e"}, "peaks": [[57.033501, 692.0], [59.012798, 999.0], [69.033302, 196.0], [71.013, 180.0], [72.991997, 704.0], [73.028297, 419.0], [75.007896, 278.0], [80.964104, 254.0], [83.049202, 277.0], [85.028297, 289.0], [87.007401, 634.0], [87.044296, 220.0], [95.048798, 179.0], [97.028503, 359.0], [97.065598, 211.0], [99.008102, 222.0], [99.0439, 184.0], [101.023499, 225.0], [109.064697, 274.0], [111.043503, 353.0], [113.0224, 244.0], [115.039001, 240.0], [121.064102, 392.0], [123.044296, 266.0], [123.081001, 178.0], [125.022903, 231.0], [125.059601, 359.0], [135.080399, 386.0], [137.059402, 194.0], [139.039001, 203.0], [139.074493, 186.0], [147.080399, 282.0], [149.059402, 257.0], [149.096802, 283.0], [151.074905, 317.0], [161.094604, 187.0], [163.073898, 356.0], [165.089996, 190.0], [167.069702, 172.0], [177.057098, 171.0], [177.090897, 474.0], [177.126602, 472.0], [178.292206, 246.0], [179.071106, 228.0], [191.106705, 221.0], [193.086899, 185.0], [203.105194, 525.0], [221.115707, 392.0], [265.103485, 231.0], [283.115204, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 96.1188 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020311_17:scan:4869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342964", "EXTRACTSCAN": "21425", "SCANS": "21425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0905000000-c0af6871cc13ab4b8dbd"}, "peaks": [[166.833298, 19.0], [170.064102, 60.0], [171.083298, 13.0], [183.077194, 791.0], [183.899506, 364.0], [197.039398, 202.0], [198.134903, 79.0], [247.128403, 46.0], [250.883606, 35.0], [267.178497, 83.0], [311.143311, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 118.0786 Da; putative annotation: N/A; putative formula: C9H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ116_neg_1:scan:788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342965", "EXTRACTSCAN": "21426", "SCANS": "21426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9410100000-4f449ee4d728bc3880c1"}, "peaks": [[57.033501, 483.0], [59.012699, 999.0], [69.038803, 272.0], [71.012497, 334.0], [72.3489, 271.0], [72.991997, 800.0], [73.028603, 409.0], [80.964203, 447.0], [83.049301, 332.0], [85.028198, 620.0], [87.007301, 424.0], [87.043999, 288.0], [95.049202, 358.0], [97.064903, 303.0], [99.044197, 276.0], [109.065498, 317.0], [111.044296, 421.0], [113.022697, 316.0], [115.038696, 413.0], [119.8312, 271.0], [133.065399, 368.0], [135.0802, 326.0], [137.060394, 306.0], [151.074905, 415.0], [225.1828, 615.0], [229.648697, 303.0], [278.870514, 384.0], [451.124115, 315.0], [469.13269, 373.0], [487.120514, 608.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Blood Group B Trisaccharide (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342966", "EXTRACTSCAN": "21427", "SCANS": "21427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-8980100000-d3372112f393f56fe37d"}, "peaks": [[55.393799, 52.0], [59.012699, 221.0], [62.077599, 54.0], [64.825897, 64.0], [71.012703, 218.0], [85.028397, 107.0], [87.0075, 87.0], [89.023201, 475.0], [98.415398, 56.0], [101.023201, 296.0], [113.023399, 373.0], [119.033897, 92.0], [131.034195, 119.0], [143.034302, 85.0], [158.574799, 62.0], [161.045105, 127.0], [163.060806, 80.0], [173.005402, 58.0], [179.055496, 111.0], [190.255905, 67.0], [215.571198, 999.0], [215.584503, 346.0], [215.591095, 52.0], [229.806396, 62.0], [320.664886, 64.0], [325.114807, 73.0], [487.166595, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutamine (delta mass: 164.0471 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060120:scan:467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342967", "EXTRACTSCAN": "21428", "SCANS": "21428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-267905b45415822f2760"}, "peaks": [[109.040802, 27.0], [127.0513, 127.0], [128.035294, 34.0], [131.476395, 11.0], [131.485901, 15.0], [145.061798, 999.0], [163.039902, 142.0], [265.119202, 15.0], [291.098297, 406.0], [292.082306, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 41.9744 Da; putative annotation: N/A; putative formula: CH-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060132:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342968", "EXTRACTSCAN": "21429", "SCANS": "21429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-2900000000-9d52070515be49affd6f"}, "peaks": [[50.344002, 24.0], [53.253502, 25.0], [54.058399, 24.0], [54.770199, 22.0], [55.919899, 24.0], [58.442001, 39.0], [58.445202, 39.0], [58.447601, 23.0], [58.450001, 51.0], [58.452099, 37.0], [58.456501, 27.0], [58.459301, 29.0], [61.034599, 22.0], [63.2789, 23.0], [66.203903, 27.0], [66.984596, 23.0], [68.3974, 27.0], [71.244499, 22.0], [74.024803, 437.0], [75.654099, 22.0], [87.406097, 23.0], [111.751503, 22.0], [114.835503, 22.0], [121.029404, 999.0], [123.045197, 184.0], [124.0485, 23.0], [125.705101, 24.0], [131.464996, 30.0], [131.474396, 27.0], [131.485794, 45.0], [131.494705, 60.0], [131.504303, 83.0], [131.507706, 84.0], [131.512497, 63.0], [131.522507, 59.0], [131.530502, 35.0], [131.552704, 23.0], [131.564804, 28.0], [135.056305, 363.0], [136.059601, 222.0], [137.060699, 222.0], [137.071899, 637.0], [138.055496, 24.0], [142.000702, 23.0], [151.119202, 23.0], [163.039993, 100.0], [163.050797, 28.0], [164.035202, 94.0], [165.042892, 711.0], [166.046494, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 43.0623 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P64:scan:20814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342969", "EXTRACTSCAN": "21430", "SCANS": "21430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0900000000-bb5a850cd5361ac24017"}, "peaks": [[177.093201, 999.0], [178.088394, 538.0], [178.183899, 423.0], [192.116501, 826.0], [192.116501, 913.0], [192.436005, 96.0], [193.042694, 269.0], [193.798492, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 402.0934 Da; putative annotation: N/A; putative formula: C25H22O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200510_neg_2:scan:216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342970", "EXTRACTSCAN": "21431", "SCANS": "21431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-8920000000-62db58dc0103ab1372ac"}, "peaks": [[78.917397, 171.0], [80.915497, 69.0], [83.012703, 76.0], [85.028198, 72.0], [87.007401, 41.0], [88.039001, 69.0], [89.023003, 243.0], [92.926498, 549.0], [92.931503, 44.0], [94.9235, 316.0], [95.012398, 47.0], [96.958603, 999.0], [97.028099, 158.0], [98.954399, 52.0], [99.007698, 41.0], [101.022903, 548.0], [110.9748, 132.0], [113.022903, 414.0], [115.039001, 44.0], [119.033798, 115.0], [125.023399, 109.0], [126.903801, 82.0], [127.050499, 78.0], [128.033798, 157.0], [131.033707, 68.0], [137.071701, 35.0], [143.033798, 216.0], [154.0616, 104.0], [161.044403, 702.0], [161.057007, 56.0], [179.055206, 268.0], [186.125, 45.0], [187.108002, 34.0], [203.055206, 170.0], [221.065994, 391.0], [225.052902, 54.0], [238.853394, 42.0], [238.891098, 154.0], [263.077087, 208.0], [291.759796, 35.0], [323.099487, 76.0], [341.112915, 35.0], [355.162109, 57.0], [383.119202, 155.0], [425.130402, 191.0], [492.565186, 38.0], [537.278076, 60.0], [551.295288, 38.0], [581.150818, 46.0], [581.285889, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 70.0167 Da; putative annotation: N/A; putative formula: C2H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1D:scan:1031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342971", "EXTRACTSCAN": "21432", "SCANS": "21432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hb9-1900000000-b87fa4ef1aeb197c3707"}, "peaks": [[56.215, 190.0], [62.9114, 200.0], [82.040497, 371.0], [110.035301, 401.0], [110.6343, 194.0], [111.019402, 650.0], [112.955902, 213.0], [113.445297, 213.0], [120.7603, 214.0], [126.030098, 921.0], [153.041, 365.0], [154.025604, 999.0], [169.065002, 233.0], [173.455002, 693.0], [173.464706, 999.0], [188.481995, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 98.0005 Da; putative annotation: N/A; putative formula: C4H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342972", "EXTRACTSCAN": "21433", "SCANS": "21433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-5920000000-1d286cffec583ab300f0"}, "peaks": [[55.018101, 37.0], [57.033798, 37.0], [59.013199, 241.0], [69.033997, 53.0], [71.013298, 350.0], [72.992599, 170.0], [73.028999, 153.0], [75.008301, 424.0], [81.034103, 33.0], [83.013397, 70.0], [85.029198, 255.0], [87.008499, 332.0], [89.024002, 88.0], [97.029198, 144.0], [99.008698, 98.0], [99.044899, 54.0], [101.0242, 141.0], [103.003502, 151.0], [109.029701, 90.0], [111.008698, 102.0], [113.024696, 71.0], [114.936401, 231.0], [115.003799, 253.0], [115.040199, 43.0], [117.019501, 38.0], [119.035103, 97.0], [125.024696, 74.0], [127.040199, 107.0], [129.019302, 119.0], [131.034805, 86.0], [135.029999, 827.0], [135.040405, 36.0], [141.019302, 100.0], [142.998993, 37.0], [143.035004, 34.0], [145.014297, 222.0], [147.030106, 94.0], [153.019302, 94.0], [157.014297, 45.0], [159.029999, 35.0], [163.024704, 82.0], [169.050705, 51.0], [171.029907, 54.0], [173.009201, 44.0], [175.024796, 750.0], [203.869202, 198.0], [275.040314, 44.0], [292.801605, 37.0], [293.051605, 999.0], [293.084503, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 135.0529 Da; putative annotation: N/A; putative formula: C4H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342973", "EXTRACTSCAN": "21434", "SCANS": "21434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9400000000-738ae885d2f3629fa273"}, "peaks": [[43.017399, 118.0], [44.0214, 118.0], [44.995602, 236.0], [59.013302, 811.0], [60.014999, 236.0], [61.014301, 354.0], [62.020599, 236.0], [71.010696, 999.0], [71.456703, 101.0], [72.018501, 118.0], [73.027397, 471.0], [73.165604, 101.0], [74.026398, 118.0], [76.036201, 118.0], [81.030998, 118.0], [82.032204, 101.0], [83.012703, 118.0], [84.017097, 118.0], [85.029999, 118.0], [87.007301, 118.0], [89.023201, 354.0], [90.024498, 236.0], [91.029999, 236.0], [97.025398, 471.0], [98.034401, 236.0], [99.028999, 118.0], [100.037102, 236.0], [100.715797, 101.0], [101.020699, 354.0], [102.0289, 236.0], [103.029297, 118.0], [104.030296, 236.0], [113.029503, 118.0], [115.029999, 118.0], [116.026901, 118.0], [126.028, 118.0], [132.039597, 118.0], [133.036301, 101.0], [134.043198, 236.0], [143.030594, 236.0], [144.037506, 101.0], [145.032593, 101.0], [146.043106, 101.0], [161.053497, 118.0], [162.044907, 118.0], [194.158905, 101.0], [222.527603, 101.0], [224.085907, 118.0], [283.258392, 118.0], [284.273987, 118.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 116.0078 Da; putative annotation: N/A; putative formula: N6O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Al.pr._1-D,2_01_16807:scan:675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342974", "EXTRACTSCAN": "21435", "SCANS": "21435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-21c2a787bb7727b0aa51"}, "peaks": [[115.006798, 23.0], [121.028801, 87.0], [138.031906, 23.0], [153.055206, 283.0], [154.054901, 34.0], [182.021698, 46.0], [197.044907, 999.0], [198.047897, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 262.121 Da; putative annotation: N/A; putative formula: C8H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_061:scan:3879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342975", "EXTRACTSCAN": "21436", "SCANS": "21436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300000000-50f0dcba59d2f697f16f"}, "peaks": [[55.017899, 295.0], [57.033298, 758.0], [59.0126, 999.0], [71.049599, 279.0], [72.992104, 414.0], [73.028099, 957.0], [78.918297, 313.0], [83.049004, 314.0], [85.028, 401.0], [87.007698, 343.0], [87.043503, 246.0], [97.063904, 208.0], [99.043198, 319.0], [109.064598, 234.0], [113.022499, 233.0], [113.059799, 331.0], [115.037697, 239.0], [121.064301, 330.0], [137.060394, 215.0], [147.082306, 224.0], [165.090698, 235.0], [181.082794, 279.0], [231.178101, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 520.1634 Da; putative annotation: N/A; putative formula: C25H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F11_682:scan:154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342976", "EXTRACTSCAN": "21437", "SCANS": "21437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9101050000-729755374e2e8fea2b8f"}, "peaks": [[52.942101, 74.0], [59.012798, 355.0], [71.012901, 141.0], [74.489899, 88.0], [75.007896, 431.0], [77.838799, 72.0], [80.0905, 74.0], [83.931801, 74.0], [85.029602, 95.0], [89.024002, 182.0], [91.8918, 143.0], [101.024399, 105.0], [113.024498, 106.0], [128.192398, 88.0], [199.308395, 78.0], [215.356903, 89.0], [345.141205, 92.0], [357.104797, 117.0], [365.602112, 85.0], [519.156982, 999.0], [601.452881, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Benzenetriol (delta mass: 42.01 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095318:HC05_Arcopilus:scan:147295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342977", "EXTRACTSCAN": "21438", "SCANS": "21438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9100000000-c8420a3f9388d4770802"}, "peaks": [[57.034302, 999.0], [57.301102, 12.0], [59.038601, 14.0], [65.002899, 693.0], [65.377701, 16.0], [66.006203, 41.0], [81.0345, 256.0], [81.530899, 11.0], [81.848999, 10.0], [82.037003, 45.0], [83.014, 112.0], [84.016502, 17.0], [99.0457, 30.0], [100.048103, 15.0], [123.0448, 63.0], [125.0242, 273.0], [125.5644, 11.0], [126.0298, 23.0], [126.880302, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S43_neg_1:scan:664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342978", "EXTRACTSCAN": "21439", "SCANS": "21439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-5930000000-c4da4571757f0ff6f8f4"}, "peaks": [[57.0336, 226.0], [59.012798, 471.0], [71.013, 245.0], [72.992203, 343.0], [73.028397, 434.0], [83.012802, 172.0], [83.049202, 146.0], [85.028297, 522.0], [87.007698, 354.0], [87.044197, 164.0], [92.184799, 148.0], [95.049202, 173.0], [97.028603, 273.0], [99.0439, 440.0], [101.0233, 199.0], [109.064499, 176.0], [111.043999, 321.0], [113.023399, 219.0], [115.039001, 149.0], [121.064697, 218.0], [123.043999, 407.0], [125.024002, 185.0], [125.059799, 371.0], [127.039299, 187.0], [135.080795, 153.0], [136.039398, 309.0], [137.023895, 562.0], [137.059799, 475.0], [139.039505, 292.0], [139.075897, 162.0], [149.060196, 353.0], [151.038605, 157.0], [151.076004, 253.0], [153.055298, 153.0], [155.070602, 158.0], [163.075607, 155.0], [165.091293, 145.0], [167.071304, 166.0], [175.0755, 222.0], [177.091705, 204.0], [179.070801, 200.0], [193.050995, 183.0], [193.086197, 232.0], [193.123001, 145.0], [219.101196, 212.0], [219.932205, 273.0], [281.102386, 191.0], [299.071991, 607.0], [299.113586, 999.0], [299.151489, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,7-Trimethyl-4(1H)-quinolinone (delta mass: 116.0224 Da; putative annotation: N/A; putative formula: C3H4N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:8751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342979", "EXTRACTSCAN": "21440", "SCANS": "21440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0930000000-d426895f7d9346156db5"}, "peaks": [[115.005302, 160.0], [117.0728, 14.0], [125.875, 22.0], [126.880997, 37.0], [141.865707, 16.0], [158.845505, 25.0], [166.862701, 68.0], [170.058197, 53.0], [171.067993, 563.0], [184.077606, 41.0], [185.079498, 137.0], [186.091293, 999.0], [201.8367, 37.0], [209.865402, 38.0], [212.1082, 19.0], [212.871506, 48.0], [214.118393, 166.0], [214.135101, 19.0], [229.869507, 50.0], [256.939911, 31.0], [258.050812, 21.0], [258.108093, 200.0], [265.851105, 96.0], [302.098999, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 655.4752 Da; putative annotation: N/A; putative formula: C47H61NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "914.498000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC27_MSMS_850_950:scan:3207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342980", "EXTRACTSCAN": "21441", "SCANS": "21441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-5192100006-65b525bc8925619645b8"}, "peaks": [[78.958504, 999.0], [80.962898, 18.0], [92.078003, 40.0], [96.969299, 205.0], [115.043297, 10.0], [145.419495, 10.0], [152.996002, 278.0], [153.999695, 13.0], [155.000107, 10.0], [176.011002, 11.0], [223.001602, 113.0], [224.005997, 18.0], [241.011993, 613.0], [242.015701, 123.0], [243.016403, 75.0], [259.023987, 50.0], [260.026398, 15.0], [283.264313, 593.0], [284.268097, 368.0], [284.297791, 19.0], [285.27121, 116.0], [286.263214, 20.0], [297.039612, 52.0], [298.042603, 18.0], [315.050201, 16.0], [329.248596, 285.0], [330.251892, 257.0], [331.255188, 75.0], [339.287201, 13.0], [419.257202, 113.0], [420.258514, 74.0], [421.264496, 52.0], [465.244812, 14.0], [581.314697, 49.0], [582.317017, 82.0], [583.315613, 43.0], [600.327881, 16.0], [620.61261, 13.0], [628.303223, 14.0], [635.326416, 15.0], [912.572021, 460.0], [913.573425, 834.0], [914.574402, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose (delta mass: 27.9178 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_A_2_NEG_C18:scan:15538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342981", "EXTRACTSCAN": "21442", "SCANS": "21442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-7fb44bffdcfc0822cf97"}, "peaks": [[51.914398, 46.0], [55.446999, 52.0], [59.013599, 438.0], [68.201797, 46.0], [71.014, 66.0], [73.029297, 999.0], [85.029297, 62.0], [87.008904, 47.0], [89.0243, 76.0], [89.946503, 49.0], [95.8871, 42.0], [118.8946, 46.0], [118.992798, 103.0], [133.051407, 73.0], [161.0457, 250.0], [162.982803, 164.0], [168.085007, 49.0], [183.186005, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 490.3307 Da; putative annotation: N/A; putative formula: C30H42N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342982", "EXTRACTSCAN": "21443", "SCANS": "21443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000m-9610100000-dec63f59d386c34be91b"}, "peaks": [[57.033699, 185.0], [59.0126, 241.0], [69.0336, 209.0], [71.012703, 319.0], [71.049202, 74.0], [72.992104, 373.0], [73.028603, 191.0], [75.007797, 115.0], [83.013199, 110.0], [83.049301, 83.0], [85.028503, 498.0], [87.007698, 254.0], [87.044098, 150.0], [89.023598, 86.0], [95.013, 152.0], [97.028702, 217.0], [97.065201, 86.0], [99.007698, 804.0], [99.044296, 84.0], [101.023399, 143.0], [109.064796, 68.0], [111.044296, 103.0], [112.984901, 126.0], [113.023399, 484.0], [119.049599, 118.0], [123.0084, 88.0], [123.0438, 85.0], [125.096703, 66.0], [137.023895, 89.0], [137.095505, 65.0], [141.018402, 999.0], [142.022095, 69.0], [149.096695, 79.0], [151.039703, 68.0], [159.029205, 122.0], [163.039505, 154.0], [249.150696, 76.0], [263.131897, 85.0], [275.131714, 65.0], [275.165405, 94.0], [277.182587, 66.0], [289.145691, 87.0], [291.160614, 155.0], [303.274811, 101.0], [321.207611, 115.0], [331.191711, 133.0], [489.321198, 641.0], [490.324799, 259.0], [631.359985, 76.0], [667.40918, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 190.1363 Da; putative annotation: N/A; putative formula: C13H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_070:scan:3635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342983", "EXTRACTSCAN": "21444", "SCANS": "21444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9400000000-d922ba3ba2366fb97a45"}, "peaks": [[50.081799, 201.0], [57.033401, 797.0], [59.012798, 999.0], [71.013603, 213.0], [71.0495, 287.0], [72.991997, 313.0], [73.028198, 454.0], [80.963097, 180.0], [83.049004, 321.0], [83.707603, 225.0], [85.028397, 285.0], [87.007301, 690.0], [95.049103, 198.0], [96.958504, 321.0], [97.028198, 237.0], [109.064796, 216.0], [111.043198, 209.0], [116.926102, 165.0], [126.903503, 455.0], [137.094803, 310.0], [139.075607, 205.0], [151.0784, 183.0], [151.110001, 197.0], [155.069199, 213.0], [163.109604, 223.0], [167.069305, 200.0], [191.142899, 220.0], [193.118301, 167.0], [207.136093, 214.0], [261.184601, 305.0], [323.179993, 254.0], [367.17041, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 197.1413 Da; putative annotation: N/A; putative formula: C11H19NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342984", "EXTRACTSCAN": "21445", "SCANS": "21445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059t-7905000000-fcb3f41aebbe3d73e492"}, "peaks": [[56.883499, 31.0], [59.013, 557.0], [61.036201, 35.0], [69.6092, 36.0], [71.0131, 337.0], [84.263702, 34.0], [85.0289, 193.0], [89.024002, 156.0], [97.969299, 39.0], [101.024101, 110.0], [109.029602, 43.0], [110.265602, 43.0], [114.056602, 36.0], [140.071899, 67.0], [151.210602, 42.0], [171.138794, 528.0], [184.169998, 533.0], [194.103195, 277.0], [270.206604, 106.0], [330.228699, 67.0], [348.239197, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutamine (delta mass: 157.0519 Da; putative annotation: N/A; putative formula: C4H8N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:086_p13_60min_VM_UR_Claudia_r1_DDA_NEG:scan:624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342985", "EXTRACTSCAN": "21446", "SCANS": "21446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1930000000-0f71d2ec13fd68c3a86c"}, "peaks": [[76.9645, 14.0], [85.3246, 12.0], [85.332497, 29.0], [85.346703, 14.0], [88.847801, 11.0], [91.750397, 15.0], [91.756203, 17.0], [91.780899, 34.0], [91.7948, 18.0], [91.806198, 18.0], [91.812103, 15.0], [91.828598, 24.0], [91.845299, 18.0], [91.861603, 14.0], [91.871498, 12.0], [91.886497, 15.0], [91.898697, 13.0], [91.9123, 11.0], [91.937401, 12.0], [109.040703, 28.0], [120.257103, 23.0], [127.051201, 124.0], [128.035507, 52.0], [128.179504, 22.0], [128.190903, 13.0], [128.221497, 18.0], [128.253906, 12.0], [143.115494, 23.0], [145.061707, 999.0], [156.045197, 207.0], [191.456604, 17.0], [191.473099, 18.0], [191.511505, 14.0], [191.5354, 17.0], [191.590103, 21.0], [191.631805, 20.0], [191.664093, 17.0], [191.711304, 16.0], [191.742203, 14.0], [191.815002, 13.0], [191.877808, 28.0], [199.909103, 12.0], [200.810303, 24.0], [207.846802, 11.0], [239.681, 17.0], [258.125092, 35.0], [263.051697, 12.0], [263.066895, 12.0], [283.852112, 46.0], [284.103302, 419.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 108.058 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S43_neg_1:scan:796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342986", "EXTRACTSCAN": "21447", "SCANS": "21447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9550000000-e8a3dabb221438945859"}, "peaks": [[57.033501, 378.0], [59.012699, 665.0], [62.7206, 183.0], [67.058197, 185.0], [71.012802, 571.0], [72.991997, 350.0], [73.028503, 448.0], [80.964104, 418.0], [83.049103, 262.0], [85.028397, 686.0], [87.007797, 933.0], [87.044296, 326.0], [95.049301, 292.0], [99.044197, 370.0], [109.028603, 255.0], [109.064903, 234.0], [111.043999, 329.0], [113.0233, 273.0], [120.608597, 213.0], [125.0597, 388.0], [137.059998, 335.0], [139.075394, 413.0], [143.483002, 194.0], [151.075607, 357.0], [176.046204, 192.0], [197.081696, 433.0], [228.888397, 186.0], [243.109299, 331.0], [243.150894, 269.0], [269.085205, 200.0], [287.062714, 737.0], [287.106293, 999.0], [287.152313, 324.0], [287.187103, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 172.1258 Da; putative annotation: N/A; putative formula: C13H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_54:scan:3035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342987", "EXTRACTSCAN": "21448", "SCANS": "21448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9520000000-08fc5b16c3f175622082"}, "peaks": [[57.034199, 576.0], [59.0135, 999.0], [68.439003, 154.0], [71.013802, 149.0], [72.992996, 373.0], [73.029297, 355.0], [79.957298, 189.0], [80.916702, 273.0], [85.029602, 366.0], [87.008904, 351.0], [95.0494, 191.0], [96.960098, 252.0], [97.029701, 219.0], [97.065804, 232.0], [99.044998, 321.0], [104.062798, 169.0], [111.044899, 283.0], [111.082199, 203.0], [123.0812, 174.0], [124.269798, 153.0], [126.905296, 149.0], [128.162598, 154.0], [137.060196, 185.0], [137.097397, 197.0], [146.453598, 256.0], [146.475204, 264.0], [146.485596, 323.0], [149.097794, 162.0], [175.1129, 216.0], [189.128098, 202.0], [209.752502, 170.0], [219.132706, 148.0], [258.522797, 183.0], [259.170898, 331.0], [272.702606, 175.0], [277.180115, 295.0], [321.169586, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 323.1832 Da; putative annotation: N/A; putative formula: C18H30NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:2167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342988", "EXTRACTSCAN": "21449", "SCANS": "21449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-1960600000-98f4973776ffea6134c1"}, "peaks": [[71.013802, 61.0], [73.029503, 27.0], [74.047699, 17.0], [80.7714, 16.0], [83.050201, 48.0], [85.029503, 58.0], [85.846397, 22.0], [89.024399, 57.0], [89.3741, 16.0], [101.024399, 97.0], [109.029297, 28.0], [109.306801, 18.0], [109.566704, 17.0], [112.985703, 298.0], [113.024399, 42.0], [119.034897, 31.0], [121.029602, 249.0], [122.037697, 18.0], [123.045303, 79.0], [135.045197, 39.0], [137.024307, 100.0], [147.899994, 22.0], [147.909195, 35.0], [147.918304, 65.0], [147.927094, 34.0], [147.936905, 35.0], [155.035202, 59.0], [161.0457, 66.0], [165.019394, 31.0], [171.082199, 18.0], [173.499802, 25.0], [179.034698, 17.0], [179.056305, 57.0], [187.076401, 24.0], [193.087708, 17.0], [201.675095, 16.0], [202.078796, 855.0], [202.095993, 56.0], [202.101196, 85.0], [203.070496, 20.0], [220.809692, 18.0], [290.91571, 17.0], [318.21579, 20.0], [322.798187, 18.0], [405.11969, 34.0], [481.123413, 25.0], [481.223907, 32.0], [481.235504, 30.0], [481.280914, 999.0], [485.348389, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 182.1101 Da; putative annotation: N/A; putative formula: C14H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_078:scan:3595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342989", "EXTRACTSCAN": "21450", "SCANS": "21450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9411000000-d9172bba6bfbd84989d2"}, "peaks": [[57.034199, 780.0], [59.0079, 155.0], [59.013699, 999.0], [69.034599, 191.0], [71.013496, 262.0], [71.050201, 218.0], [72.992996, 504.0], [73.029297, 485.0], [80.965401, 185.0], [83.050201, 369.0], [85.029503, 274.0], [87.0084, 393.0], [87.043999, 222.0], [96.9599, 187.0], [97.065201, 250.0], [99.008797, 263.0], [99.044899, 304.0], [109.066498, 243.0], [111.0457, 278.0], [116.929001, 184.0], [121.065697, 306.0], [123.081703, 288.0], [125.060402, 230.0], [133.067001, 172.0], [135.082199, 247.0], [139.078094, 217.0], [149.096802, 220.0], [151.076508, 186.0], [153.091507, 186.0], [177.093094, 277.0], [199.117096, 202.0], [243.177704, 208.0], [245.156296, 178.0], [269.190002, 317.0], [287.208313, 227.0], [331.202209, 190.0], [335.959015, 171.0], [352.07019, 208.0], [375.202789, 204.0], [419.200714, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 120.0209 Da; putative annotation: Salicylic acid; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342990", "EXTRACTSCAN": "21451", "SCANS": "21451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4930000000-58e768e93e5e542715f6"}, "peaks": [[59.012299, 271.0], [71.012398, 176.0], [75.115799, 92.0], [75.680901, 79.0], [87.113098, 111.0], [89.022797, 263.0], [93.032997, 286.0], [96.1483, 87.0], [101.022903, 137.0], [113.023003, 193.0], [116.070099, 138.0], [121.377296, 117.0], [135.043304, 98.0], [137.023102, 999.0], [147.133408, 91.0], [179.033798, 377.0], [183.113297, 222.0], [189.040894, 102.0], [227.103302, 155.0], [280.860687, 282.0], [298.870514, 161.0], [299.0784, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 179.0583 Da; putative annotation: Levodopa - 30.0 eV; putative formula: C9H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_5_G:scan:2131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342991", "EXTRACTSCAN": "21452", "SCANS": "21452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-52a7808d4ef02653dcdc"}, "peaks": [[59.012299, 16.0], [71.872704, 85.0], [76.442398, 16.0], [78.847702, 14.0], [82.112396, 17.0], [95.514702, 15.0], [119.015503, 30.0], [134.059906, 439.0], [135.063095, 281.0], [164.894608, 27.0], [178.050095, 999.0], [178.065704, 40.0], [179.053696, 928.0], [180.055603, 234.0], [195.0802, 32.0], [223.647995, 20.0], [250.663498, 18.0], [266.629303, 18.0], [276.486389, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 648.2135 Da; putative annotation: Laminaritetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_5_T10_NEG:scan:5525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342992", "EXTRACTSCAN": "21453", "SCANS": "21453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9810000000-4b7bbfc7ef7ce30ce01b"}, "peaks": [[71.011703, 133.0], [71.012299, 422.0], [71.012802, 745.0], [71.013397, 999.0], [71.014, 803.0], [71.014503, 471.0], [71.015099, 154.0], [83.012604, 102.0], [83.013298, 205.0], [83.014, 183.0], [85.027603, 98.0], [85.028297, 197.0], [85.029099, 295.0], [85.0298, 275.0], [85.030602, 171.0], [87.008202, 101.0], [87.009003, 104.0], [89.023003, 186.0], [89.023804, 290.0], [89.024597, 282.0], [89.025398, 172.0], [101.022499, 265.0], [101.023499, 447.0], [101.024498, 526.0], [101.025398, 372.0], [101.026398, 200.0], [113.0214, 114.0], [113.022499, 248.0], [113.023697, 387.0], [113.024803, 366.0], [113.026001, 225.0], [143.033707, 102.0], [143.035294, 104.0], [161.041306, 215.0], [161.043304, 372.0], [161.045197, 478.0], [161.047104, 368.0], [161.049103, 212.0], [179.052002, 170.0], [179.054306, 300.0], [179.056503, 385.0], [179.058807, 288.0], [179.061096, 158.0], [221.060501, 171.0], [221.063705, 293.0], [221.066803, 367.0], [221.069901, 268.0], [221.072998, 145.0], [739.487427, 122.0], [739.50647, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 264.1216 Da; putative annotation: N/A; putative formula: C12H24O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_posneg:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342993", "EXTRACTSCAN": "21454", "SCANS": "21454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9405000000-f4a8854588db5698fa41"}, "peaks": [[58.005402, 129.0], [58.0056, 144.0], [59.013199, 208.0], [59.013401, 260.0], [59.013599, 190.0], [71.012703, 134.0], [71.013, 340.0], [71.013298, 569.0], [71.013603, 713.0], [71.013901, 532.0], [71.014198, 297.0], [72.9925, 177.0], [72.992798, 263.0], [72.993103, 247.0], [72.993401, 151.0], [85.028702, 165.0], [85.029099, 296.0], [85.029404, 411.0], [85.0298, 348.0], [85.030197, 207.0], [89.023804, 219.0], [89.0242, 354.0], [89.024597, 403.0], [89.025002, 279.0], [89.025398, 145.0], [101.023499, 152.0], [101.024002, 254.0], [101.024399, 318.0], [101.024902, 238.0], [101.025398, 134.0], [111.020103, 128.0], [119.034897, 132.0], [135.044403, 163.0], [135.045105, 228.0], [135.045807, 198.0], [179.034393, 176.0], [179.035599, 179.0], [191.053604, 175.0], [191.054901, 318.0], [191.056107, 439.0], [191.057404, 366.0], [191.058594, 218.0], [353.109192, 154.0], [353.112305, 127.0], [353.137512, 259.0], [353.140594, 577.0], [353.143707, 929.0], [353.146912, 999.0], [353.150085, 673.0], [353.153198, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 70.0415 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342994", "EXTRACTSCAN": "21455", "SCANS": "21455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9850000000-f56f2c8aaa46497947b6"}, "peaks": [[57.033501, 156.0], [59.012699, 212.0], [69.073303, 17.0], [71.012802, 158.0], [71.127998, 16.0], [72.992104, 19.0], [73.028503, 30.0], [73.709198, 13.0], [75.007698, 61.0], [79.593002, 15.0], [85.028503, 426.0], [87.002403, 15.0], [87.007698, 65.0], [87.043999, 29.0], [89.0233, 184.0], [90.932602, 33.0], [91.038597, 22.0], [91.930298, 23.0], [96.707901, 16.0], [99.007698, 117.0], [99.043999, 46.0], [101.023399, 261.0], [113.023399, 71.0], [115.039299, 27.0], [117.017998, 29.0], [120.995499, 25.0], [121.914299, 15.0], [129.018402, 402.0], [143.033997, 78.0], [147.0289, 443.0], [147.957108, 20.0], [160.673904, 16.0], [163.060303, 17.0], [173.928299, 14.0], [174.953796, 20.0], [180.645401, 15.0], [189.019897, 86.0], [233.957596, 17.0], [235.082108, 999.0], [235.109604, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 156.0791 Da; putative annotation: N/A; putative formula: C8H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342995", "EXTRACTSCAN": "21456", "SCANS": "21456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9733000000-5381ac6e3a188af3c152"}, "peaks": [[57.5149, 72.0], [59.012798, 898.0], [59.015301, 67.0], [61.987701, 87.0], [64.578903, 86.0], [71.012802, 485.0], [81.851402, 79.0], [87.007896, 80.0], [89.023399, 755.0], [94.0289, 139.0], [101.023598, 355.0], [113.023598, 225.0], [116.070801, 141.0], [119.033897, 352.0], [124.039497, 115.0], [127.050598, 82.0], [130.087097, 127.0], [135.199997, 74.0], [161.072205, 124.0], [163.039703, 94.0], [173.081497, 552.0], [197.129196, 145.0], [209.093094, 122.0], [221.465103, 117.0], [241.119507, 393.0], [293.116089, 169.0], [293.151794, 152.0], [337.099304, 150.0], [337.147614, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 56.0334 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A12_swab_blank_pencil_Peach1:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342996", "EXTRACTSCAN": "21457", "SCANS": "21457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8809050000-26f03111d2a73820bee0"}, "peaks": [[57.033901, 44.0], [59.013302, 451.0], [71.0131, 304.0], [73.029198, 227.0], [75.0084, 40.0], [83.013496, 57.0], [83.050102, 53.0], [85.028999, 214.0], [87.008301, 54.0], [87.044502, 87.0], [89.0242, 157.0], [97.029404, 36.0], [99.0093, 40.0], [99.0448, 46.0], [101.024399, 167.0], [109.029503, 127.0], [109.0662, 30.0], [112.985901, 152.0], [113.024597, 126.0], [115.040001, 40.0], [122.037102, 61.0], [123.045898, 100.0], [125.060097, 48.0], [127.040001, 33.0], [151.040894, 49.0], [152.010498, 33.0], [153.020096, 219.0], [153.055893, 220.0], [165.057007, 169.0], [167.072495, 40.0], [175.099594, 36.0], [179.071304, 33.0], [181.051407, 35.0], [182.023605, 39.0], [197.044495, 132.0], [197.062805, 31.0], [217.108307, 33.0], [295.099487, 32.0], [311.094513, 165.0], [312.10141, 305.0], [327.124512, 673.0], [343.158386, 50.0], [346.144287, 48.0], [361.166504, 721.0], [396.336395, 30.0], [509.200409, 38.0], [511.716492, 39.0], [521.720825, 31.0], [523.216003, 999.0], [559.185486, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 128.0282 Da; putative annotation: N/A; putative formula: C2H4N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:4603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342997", "EXTRACTSCAN": "21458", "SCANS": "21458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-2920000000-9e7e7d7476d599de014e"}, "peaks": [[59.009998, 333.0], [61.988602, 285.0], [71.006203, 666.0], [73.027702, 285.0], [84.012398, 285.0], [85.007301, 666.0], [85.682404, 285.0], [101.023102, 666.0], [105.012703, 333.0], [111.006401, 333.0], [113.027802, 333.0], [114.053596, 285.0], [115.011703, 666.0], [117.011299, 285.0], [119.0159, 285.0], [120.9711, 333.0], [125.020302, 333.0], [126.902, 333.0], [127.004997, 285.0], [135.039398, 333.0], [137.054092, 285.0], [138.982498, 285.0], [141.009506, 333.0], [143.034393, 333.0], [145.022995, 333.0], [157.024094, 999.0], [162.484406, 333.0], [162.981003, 666.0], [165.533295, 285.0], [166.025497, 285.0], [169.028702, 666.0], [179.033798, 666.0], [181.045898, 285.0], [187.042007, 666.0], [190.054398, 285.0], [191.037903, 285.0], [191.946198, 285.0], [197.117004, 285.0], [217.046204, 999.0], [222.993607, 285.0], [225.021301, 333.0], [235.099304, 285.0], [243.133408, 285.0], [247.047607, 333.0], [262.101196, 285.0], [264.047913, 285.0], [283.262512, 333.0], [291.030792, 285.0], [307.096893, 333.0], [307.202789, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 57.9946 Da; putative annotation: N/A; putative formula: C4H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No1_EtOAc_67_1_742_sub:scan:468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342998", "EXTRACTSCAN": "21459", "SCANS": "21459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-3f3c7cc95c4259e4ddbb"}, "peaks": [[68.997498, 599.0], [88.423897, 423.0], [89.025597, 999.0], [89.046799, 517.0], [110.028999, 505.0], [123.012299, 411.0], [125.035599, 635.0], [137.018997, 482.0], [139.035797, 776.0], [139.064301, 494.0], [153.043396, 364.0], [163.048096, 552.0], [165.007797, 564.0], [183.034103, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 118.1067 Da; putative annotation: N/A; putative formula: CH10N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:2659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017342999", "EXTRACTSCAN": "21460", "SCANS": "21460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4s-8961000000-9302ec0e615ee2de4cf4"}, "peaks": [[57.032799, 15.0], [59.012402, 54.0], [73.028, 85.0], [75.007004, 15.0], [78.957397, 995.0], [89.022697, 355.0], [96.967903, 371.0], [103.001701, 17.0], [103.0383, 999.0], [110.023003, 143.0], [111.018204, 54.0], [123.999397, 15.0], [125.045097, 117.0], [135.029495, 244.0], [138.977295, 11.0], [140.032501, 20.0], [150.977295, 31.0], [151.010803, 22.0], [151.023804, 62.0], [152.032806, 29.0], [153.028793, 15.0], [164.030106, 12.0], [165.014297, 10.0], [173.964294, 11.0], [174.014694, 40.0], [175.010895, 51.0], [183.025696, 71.0], [189.936401, 14.0], [192.024796, 33.0], [192.9888, 20.0], [200.053894, 78.0], [204.025803, 13.0], [205.930298, 12.0], [210.999298, 647.0], [212.002701, 11.0], [215.003098, 237.0], [220.975403, 11.0], [222.620804, 10.0], [243.060699, 333.0], [251.938293, 10.0], [257.086395, 45.0], [264.964111, 13.0], [265.02359, 50.0], [265.038208, 52.0], [305.932495, 10.0], [347.037598, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 391.1383 Da; putative annotation: N/A; putative formula: C21H22N5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:1652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343000", "EXTRACTSCAN": "21461", "SCANS": "21461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4r-2921000000-21f2bdc9eb3128ffc9e4"}, "peaks": [[85.028397, 767.0], [87.0075, 109.0], [89.023102, 456.0], [91.581802, 76.0], [99.007401, 148.0], [101.023201, 999.0], [113.0233, 625.0], [119.033699, 132.0], [121.028397, 191.0], [125.0233, 308.0], [127.0, 998.0], [131.0336, 153.0], [134.036804, 88.0], [137.023697, 93.0], [143.033905, 148.0], [145.028107, 167.0], [149.044403, 82.0], [152.994995, 834.0], [155.106598, 439.0], [161.044403, 435.0], [163.038895, 138.0], [167.0327, 114.0], [171.101501, 135.0], [178.023804, 117.0], [179.055206, 117.0], [193.122299, 99.0], [199.096802, 404.0], [211.133499, 167.0], [222.993698, 105.0], [225.149902, 113.0], [241.012299, 277.0], [253.049896, 171.0], [253.181, 189.0], [255.231995, 321.0], [269.044495, 109.0], [297.076996, 160.0], [299.024902, 99.0], [303.448395, 77.0], [315.047302, 150.0], [327.019104, 118.0], [341.232513, 355.0], [387.166107, 123.0], [417.256409, 81.0], [496.323486, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 374.0984 Da; putative annotation: N/A; putative formula: C16H18N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2578:scan:2757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343001", "EXTRACTSCAN": "21462", "SCANS": "21462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bj-2904030000-40c605cd3227feb1bded"}, "peaks": [[57.032902, 45.0], [85.029099, 796.0], [111.006401, 125.0], [114.054298, 21.0], [129.019302, 518.0], [134.0345, 114.0], [147.028198, 382.0], [149.064301, 96.0], [153.055405, 244.0], [167.033005, 102.0], [173.006104, 130.0], [173.018494, 52.0], [175.048004, 156.0], [182.017807, 80.0], [187.1073, 121.0], [191.013397, 54.0], [191.022705, 259.0], [193.0504, 315.0], [197.043106, 484.0], [209.035599, 114.0], [235.059097, 91.0], [265.072388, 64.0], [327.063995, 107.0], [367.066498, 321.0], [371.049805, 379.0], [371.068909, 398.0], [385.067688, 116.0], [389.070892, 214.0], [415.084991, 120.0], [565.119019, 999.0], [565.164429, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 82.0334 Da; putative annotation: N/A; putative formula: C5H7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343002", "EXTRACTSCAN": "21463", "SCANS": "21463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-8910000000-236de764dbff86ac955a"}, "peaks": [[57.033501, 202.0], [59.012798, 999.0], [69.0336, 242.0], [71.012802, 531.0], [72.992104, 916.0], [73.028503, 315.0], [75.007599, 354.0], [80.964104, 265.0], [83.049202, 216.0], [85.028503, 486.0], [86.023697, 282.0], [87.007698, 747.0], [96.959198, 821.0], [97.028503, 350.0], [99.007698, 282.0], [99.044098, 317.0], [100.039398, 445.0], [101.023499, 399.0], [103.919197, 273.0], [111.008102, 275.0], [111.044296, 359.0], [112.039398, 361.0], [112.984596, 280.0], [113.023399, 547.0], [115.038902, 300.0], [115.919899, 273.0], [116.927696, 643.0], [121.064697, 222.0], [123.044098, 312.0], [124.0392, 256.0], [125.023598, 189.0], [127.0392, 234.0], [128.034302, 219.0], [129.018295, 369.0], [137.059799, 185.0], [139.039093, 266.0], [147.080597, 206.0], [154.050201, 222.0], [159.080505, 183.0], [173.096603, 253.0], [187.113098, 200.0], [189.091705, 298.0], [209.800293, 289.0], [217.1241, 248.0], [233.118103, 241.0], [241.123703, 204.0], [365.086212, 184.0], [365.124603, 328.0], [409.117004, 428.0], [435.099701, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 278.029 Da; putative annotation: N/A; putative formula: C11H18S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:3125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343003", "EXTRACTSCAN": "21464", "SCANS": "21464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-1950000000-3a3b765b4d23e5535405"}, "peaks": [[79.9552, 50.0], [79.955902, 146.0], [79.956596, 252.0], [79.957298, 324.0], [79.957901, 246.0], [79.958603, 139.0], [79.959297, 38.0], [80.964699, 43.0], [80.965401, 46.0], [107.036003, 59.0], [107.037003, 92.0], [107.038101, 90.0], [107.039101, 54.0], [108.044998, 38.0], [134.057297, 103.0], [134.058701, 244.0], [134.060196, 397.0], [134.061707, 444.0], [134.063095, 306.0], [134.064606, 161.0], [134.066101, 43.0], [150.053497, 85.0], [150.055206, 138.0], [150.0569, 141.0], [150.058701, 89.0], [150.060394, 40.0], [160.038605, 63.0], [160.040497, 85.0], [160.042404, 67.0], [163.023193, 41.0], [163.025208, 82.0], [163.027206, 118.0], [163.029099, 93.0], [163.031097, 51.0], [178.042404, 39.0], [178.044693, 152.0], [178.046906, 389.0], [178.049194, 646.0], [178.051407, 758.0], [178.053696, 540.0], [178.055893, 294.0], [178.058197, 88.0], [257.992493, 39.0], [257.996399, 170.0], [258.000397, 480.0], [258.004303, 811.0], [258.008209, 999.0], [258.012085, 741.0], [258.016113, 420.0], [258.019989, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385740-01!(1R,3R,4S,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (delta mass: 518.1333 Da; putative annotation: N/A; putative formula: C20H22N8O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1047.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_BG10_01_3288:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343004", "EXTRACTSCAN": "21465", "SCANS": "21465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0901010000-5bd099b974fcf10676d0"}, "peaks": [[93.0354, 112.0], [100.202599, 50.0], [101.473099, 92.0], [111.046997, 88.0], [119.025101, 33.0], [134.034897, 80.0], [137.028397, 67.0], [149.059601, 51.0], [154.164505, 25.0], [155.035294, 87.0], [160.008896, 53.0], [161.013397, 48.0], [161.042404, 77.0], [162.022705, 43.0], [167.035706, 87.0], [173.046997, 999.0], [174.870407, 44.0], [178.019302, 62.0], [179.033203, 452.0], [191.054703, 130.0], [193.050003, 157.0], [193.949295, 82.0], [199.098907, 88.0], [201.017502, 125.0], [243.033096, 55.0], [259.575989, 50.0], [290.092102, 40.0], [308.074799, 22.0], [310.136414, 45.0], [335.091888, 75.0], [353.088501, 84.0], [354.091705, 22.0], [367.112701, 125.0], [368.073608, 20.0], [368.113586, 38.0], [515.139282, 78.0], [529.133606, 226.0], [551.112122, 36.0], [1045.259521, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 44.1606 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_Mayo024_pool_L_199_NEG_21Mar17_Lola-WCSH7906:scan:1038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343005", "EXTRACTSCAN": "21466", "SCANS": "21466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0490000000-43893dad1fa072281e54"}, "peaks": [[89.003403, 103.0], [113.160896, 43.0], [123.212097, 50.0], [135.281494, 130.0], [139.130905, 48.0], [153.168106, 47.0], [165.244598, 55.0], [167.042801, 122.0], [181.165405, 99.0], [193.243393, 51.0], [209.233002, 95.0], [213.134796, 156.0], [225.078995, 999.0], [233.2603, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 22.4283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:8984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343006", "EXTRACTSCAN": "21467", "SCANS": "21467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-2900000000-bb5cf9ec92106cf1254d"}, "peaks": [[56.0145, 12.0], [59.014301, 16.0], [68.995903, 24.0], [77.039597, 611.0], [78.0429, 54.0], [80.024498, 33.0], [93.034401, 50.0], [102.034897, 33.0], [108.020401, 145.0], [108.0439, 26.0], [109.023598, 11.0], [116.050697, 25.0], [120.0467, 12.0], [121.029404, 30.0], [124.014397, 15.0], [128.998398, 40.0], [132.045807, 201.0], [133.050598, 31.0], [133.635803, 40.0], [134.061401, 999.0], [135.065704, 356.0], [136.012894, 11.0], [136.044205, 19.0], [136.067093, 33.0], [136.227707, 11.0], [137.065903, 11.0], [139.113098, 48.0], [146.025497, 10.0], [146.990005, 13.0], [147.047302, 21.0], [148.041199, 135.0], [149.049393, 10.0], [152.035294, 26.0], [155.106293, 55.0], [157.124496, 11.0], [160.039795, 60.0], [160.8414, 75.0], [161.042999, 19.0], [162.839005, 55.0], [164.036102, 20.0], [164.056198, 11.0], [164.834106, 20.0], [165.042603, 575.0], [166.043701, 82.0], [166.995895, 15.0], [167.022202, 30.0], [171.066101, 14.0], [173.082794, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 347.0558 Da; putative annotation: N/A; putative formula: C16H14NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_17NEG:scan:4628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343007", "EXTRACTSCAN": "21468", "SCANS": "21468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-6850930000-a667d20b46d7a74892b2"}, "peaks": [[54.066502, 11.0], [59.7813, 12.0], [61.730099, 12.0], [63.792999, 11.0], [68.998001, 25.0], [71.013802, 65.0], [72.993103, 80.0], [73.029404, 18.0], [75.008797, 168.0], [83.013702, 28.0], [85.029503, 116.0], [87.008598, 40.0], [89.024498, 21.0], [94.6819, 13.0], [95.013702, 34.0], [99.008698, 75.0], [101.024498, 69.0], [103.0037, 33.0], [111.008904, 61.0], [113.024498, 217.0], [115.003601, 17.0], [128.630402, 12.0], [131.034897, 48.0], [133.014297, 17.0], [139.003693, 31.0], [143.035202, 121.0], [157.014206, 19.0], [157.051102, 13.0], [163.024704, 20.0], [175.024994, 20.0], [185.0457, 28.0], [193.035797, 278.0], [200.811005, 12.0], [228.022293, 19.0], [230.038406, 15.0], [232.054001, 387.0], [258.03299, 26.0], [260.048615, 16.0], [273.019989, 35.0], [274.028992, 21.0], [288.044006, 61.0], [290.060089, 51.0], [318.053894, 12.0], [346.049988, 18.0], [387.044312, 13.0], [388.059296, 24.0], [406.07019, 36.0], [414.680298, 13.0], [496.102997, 999.0], [540.092773, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 140.1204 Da; putative annotation: N/A; putative formula: C9H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:2245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343008", "EXTRACTSCAN": "21469", "SCANS": "21469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072i-9310000000-28cc547476a2bf252718"}, "peaks": [[56.2342, 169.0], [59.012299, 455.0], [59.144402, 178.0], [66.126404, 177.0], [66.977303, 197.0], [69.115997, 176.0], [71.012299, 497.0], [72.991699, 274.0], [74.583603, 183.0], [75.007301, 999.0], [75.446999, 219.0], [85.027802, 744.0], [95.801498, 259.0], [113.023201, 503.0], [118.807899, 210.0], [139.111496, 225.0], [149.244293, 215.0], [161.440796, 246.0], [169.284805, 226.0], [205.082397, 300.0], [218.919006, 224.0], [333.155212, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 114.0684 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:2201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343009", "EXTRACTSCAN": "21470", "SCANS": "21470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9302000000-441dd9128f9da8ce6183"}, "peaks": [[51.247799, 52.0], [51.807899, 56.0], [57.033199, 149.0], [59.012501, 373.0], [60.646801, 57.0], [61.572701, 48.0], [67.372101, 67.0], [67.3946, 56.0], [71.012497, 610.0], [71.812897, 64.0], [72.991798, 166.0], [73.028, 80.0], [75.007401, 999.0], [85.028198, 725.0], [85.064201, 84.0], [87.007401, 269.0], [89.023003, 79.0], [99.007301, 138.0], [104.128502, 53.0], [112.4907, 59.0], [113.023201, 581.0], [113.059898, 75.0], [129.018005, 72.0], [131.070206, 618.0], [134.323196, 69.0], [225.075104, 96.0], [247.082596, 85.0], [307.10379, 990.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 134.0617 Da; putative annotation: N/A; putative formula: C4H11N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D006d0:scan:3933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343010", "EXTRACTSCAN": "21471", "SCANS": "21471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-5951000000-b9f6a219052dc2f2be4d"}, "peaks": [[58.252998, 113.0], [63.872799, 108.0], [65.013, 204.0], [66.008301, 339.0], [68.821098, 107.0], [89.629097, 125.0], [90.007797, 124.0], [91.028999, 130.0], [106.040001, 999.0], [106.046204, 181.0], [107.035301, 439.0], [133.051193, 201.0], [186.078705, 229.0], [251.106796, 220.0], [252.101105, 662.0], [266.116302, 196.0], [279.405792, 139.0], [290.120789, 135.0], [305.304291, 138.0], [352.141907, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 214.0276 Da; putative annotation: N/A; putative formula: C13H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:5259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343011", "EXTRACTSCAN": "21472", "SCANS": "21472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aw0-6931000000-a5512e87bd890539ad22"}, "peaks": [[36.966099, 666.0], [59.014801, 999.0], [61.111301, 285.0], [68.998199, 285.0], [71.0112, 333.0], [73.030403, 285.0], [89.026497, 333.0], [101.018501, 333.0], [113.019798, 285.0], [119.035202, 666.0], [131.020203, 285.0], [134.989395, 285.0], [136.044693, 285.0], [151.003998, 285.0], [153.057404, 285.0], [159.031296, 285.0], [174.968903, 285.0], [177.045898, 285.0], [178.059006, 285.0], [179.059906, 333.0], [213.024597, 285.0], [216.031906, 285.0], [225.068695, 285.0], [247.057007, 285.0], [287.195312, 285.0], [297.096497, 285.0], [303.8909, 285.0], [375.079407, 285.0], [392.124786, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 362.1 Da; putative annotation: N/A; putative formula: C13H23N4O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343012", "EXTRACTSCAN": "21473", "SCANS": "21473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901100000-b6a3b3728fbd50ab52aa"}, "peaks": [[58.125702, 51.0], [59.012501, 163.0], [69.665398, 54.0], [71.012398, 234.0], [75.889397, 57.0], [85.028198, 140.0], [85.114601, 53.0], [87.007401, 120.0], [89.023003, 147.0], [93.503304, 57.0], [95.012299, 103.0], [101.023102, 461.0], [113.023102, 999.0], [118.8293, 55.0], [124.005997, 108.0], [125.023804, 57.0], [131.033203, 75.0], [135.179504, 54.0], [138.323807, 61.0], [143.033997, 179.0], [143.919907, 55.0], [152.035004, 160.0], [161.0448, 278.0], [163.060501, 136.0], [233.0672, 87.0], [307.104095, 91.0], [343.025085, 85.0], [356.062286, 66.0], [384.843811, 71.0], [397.135712, 144.0], [487.164215, 339.0], [523.144226, 143.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 242.0899 Da; putative annotation: N/A; putative formula: C10H14N2O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343013", "EXTRACTSCAN": "21474", "SCANS": "21474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-98ada67cfb2fa6ef9b55"}, "peaks": [[121.029503, 59.0], [138.032303, 12.0], [153.055801, 123.0], [182.022095, 79.0], [197.045502, 999.0], [241.083206, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 156.0419 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43RZM_BESC-388-Clat-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run406:scan:1188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343014", "EXTRACTSCAN": "21475", "SCANS": "21475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0o6r-2910000000-8cbba6771770a2f40c39"}, "peaks": [[51.1021, 100.0], [56.102901, 93.0], [69.583702, 108.0], [71.013199, 509.0], [72.7649, 111.0], [80.106102, 126.0], [83.049896, 262.0], [83.602303, 104.0], [85.029198, 260.0], [89.023903, 169.0], [91.054703, 128.0], [92.443604, 112.0], [95.050201, 232.0], [100.458397, 111.0], [101.0243, 977.0], [103.174103, 115.0], [107.050003, 286.0], [108.544098, 104.0], [109.029503, 704.0], [111.044998, 999.0], [113.024399, 852.0], [114.792603, 111.0], [127.358101, 129.0], [129.370102, 110.0], [135.045105, 483.0], [143.035095, 155.0], [143.996307, 107.0], [155.034897, 526.0], [161.045197, 188.0], [165.055695, 473.0], [165.793396, 137.0], [179.035004, 373.0], [195.065994, 113.0], [197.045197, 574.0], [212.9151, 134.0], [215.887695, 129.0], [224.718597, 113.0], [227.055206, 199.0], [232.471802, 116.0], [246.779099, 114.0], [247.944397, 117.0], [294.762512, 116.0], [317.087891, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 328.2076 Da; putative annotation: N/A; putative formula: C21H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343015", "EXTRACTSCAN": "21476", "SCANS": "21476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0674-7209125000-15824e7ef66d3c37783c"}, "peaks": [[59.0144, 321.0], [66.113998, 113.0], [71.014503, 258.0], [73.5513, 109.0], [78.402901, 154.0], [84.756104, 114.0], [87.293098, 129.0], [89.025101, 261.0], [101.025101, 266.0], [113.0261, 164.0], [327.200287, 178.0], [343.197205, 232.0], [344.200287, 535.0], [345.208099, 903.0], [489.251892, 367.0], [507.263214, 425.0], [625.254272, 174.0], [669.41333, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 101.9953 Da; putative annotation: N/A; putative formula: C3H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_14b_NEG:scan:1675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343016", "EXTRACTSCAN": "21477", "SCANS": "21477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0910000000-3e697accd1bb05c3b679"}, "peaks": [[59.0131, 11.0], [63.043598, 11.0], [73.028503, 61.0], [79.956299, 38.0], [80.049599, 46.0], [80.964302, 33.0], [96.959, 68.0], [106.065201, 196.0], [122.0597, 20.0], [124.0392, 78.0], [126.128197, 11.0], [129.400803, 11.0], [134.060196, 999.0], [134.069397, 17.0], [140.520096, 11.0], [150.055496, 24.0], [158.675293, 14.0], [166.085907, 21.0], [166.131897, 19.0], [174.027893, 11.0], [178.032196, 25.0], [178.0504, 919.0], [178.063507, 16.0], [178.068695, 15.0], [194.980804, 11.0], [209.027405, 76.0], [210.056503, 15.0], [210.076508, 116.0], [210.1203, 27.0], [217.849899, 14.0], [225.139999, 18.0], [254.0672, 80.0], [254.105392, 37.0], [254.147293, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 709.5795 Da; putative annotation: N/A; putative formula: C49H75NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.636000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:758_SPC-WM_n:scan:4856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343017", "EXTRACTSCAN": "21478", "SCANS": "21478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-3911010000-d5baa28b65f1ce1a75d0"}, "peaks": [[85.028297, 111.0], [89.023499, 999.0], [94.170998, 82.0], [95.012604, 94.0], [97.028603, 108.0], [99.007401, 116.0], [101.023598, 942.0], [101.896103, 85.0], [102.548203, 95.0], [113.023697, 904.0], [119.033897, 373.0], [131.033905, 165.0], [143.033905, 196.0], [161.045105, 249.0], [179.055298, 140.0], [196.894394, 250.0], [232.887802, 90.0], [281.250214, 164.0], [283.264008, 348.0], [305.023499, 305.0], [305.065613, 163.0], [308.2948, 120.0], [311.241913, 101.0], [427.102814, 99.0], [436.964386, 108.0], [479.821289, 109.0], [514.926086, 101.0], [564.533203, 410.0], [666.344482, 129.0], [714.897095, 134.0], [778.746826, 110.0], [875.574402, 135.0], [888.620422, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 101.9945 Da; putative annotation: N/A; putative formula: C3H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_40_Col_FR_3h_5ul_ddms2:scan:1383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343018", "EXTRACTSCAN": "21479", "SCANS": "21479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9300000000-e5df2becce10e83c67d5"}, "peaks": [[52.764, 72.0], [55.0177, 181.0], [56.553902, 72.0], [56.590801, 77.0], [57.033401, 148.0], [59.012699, 499.0], [59.712502, 84.0], [60.722599, 72.0], [61.987202, 405.0], [63.057701, 69.0], [68.996902, 136.0], [71.012703, 646.0], [71.666496, 72.0], [72.991997, 718.0], [73.028397, 228.0], [73.069801, 75.0], [73.866501, 81.0], [75.007599, 176.0], [83.012604, 228.0], [85.028297, 367.0], [87.0075, 999.0], [87.7201, 75.0], [89.023201, 238.0], [89.990196, 146.0], [99.0075, 276.0], [101.023102, 287.0], [102.384499, 78.0], [103.002502, 648.0], [117.018097, 272.0], [129.018204, 193.0], [131.033798, 86.0], [151.848495, 101.0], [152.036102, 70.0], [154.654602, 87.0], [158.334396, 73.0], [159.997604, 90.0], [175.538406, 76.0], [191.018707, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 410.2167 Da; putative annotation: N/A; putative formula: C19H30N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343019", "EXTRACTSCAN": "21480", "SCANS": "21480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-9100103000-042eb10936a132d2443a"}, "peaks": [[59.0135, 323.0], [66.072502, 59.0], [68.063202, 54.0], [71.013901, 144.0], [72.993202, 272.0], [75.009003, 609.0], [79.957497, 84.0], [85.029701, 224.0], [86.908203, 50.0], [87.009201, 323.0], [88.525398, 59.0], [95.713997, 64.0], [96.961403, 69.0], [101.025299, 98.0], [113.025597, 71.0], [162.858902, 70.0], [185.960403, 61.0], [211.173203, 60.0], [276.997192, 63.0], [340.072113, 64.0], [427.220703, 245.0], [429.165588, 73.0], [515.296021, 69.0], [593.239319, 71.0], [603.25238, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040\"\" (delta mass: 35.9895 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P65:scan:25491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343020", "EXTRACTSCAN": "21481", "SCANS": "21481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0129000000-0ba38cd6257075e2fddc"}, "peaks": [[161.049896, 465.0], [215.033295, 620.0], [245.352707, 77.0], [340.979889, 612.0], [341.100189, 999.0], [341.109009, 573.0], [342.992798, 232.0], [343.781891, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 308.0312 Da; putative annotation: N/A; putative formula: C11H9N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_3_NEG_C18:scan:10579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343021", "EXTRACTSCAN": "21482", "SCANS": "21482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9320300000-11808df01d809504bc54"}, "peaks": [[52.389, 178.0], [53.793598, 161.0], [56.512001, 198.0], [57.034401, 200.0], [59.013699, 244.0], [62.933399, 198.0], [62.952099, 186.0], [71.013702, 388.0], [72.9935, 204.0], [75.008499, 521.0], [75.167099, 199.0], [85.029297, 475.0], [85.554001, 166.0], [87.008598, 580.0], [113.0242, 550.0], [130.062897, 208.0], [138.485596, 176.0], [159.030197, 353.0], [161.375793, 212.0], [287.202515, 999.0], [392.985504, 195.0], [485.213898, 782.0], [485.291687, 643.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 932.5127 Da; putative annotation: N/A; putative formula: C63H68N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1093.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343022", "EXTRACTSCAN": "21483", "SCANS": "21483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9800000001-83d82ebe93e646b9f618"}, "peaks": [[71.012199, 926.0], [72.991302, 193.0], [73.027901, 331.0], [75.007301, 432.0], [81.239899, 183.0], [85.027901, 990.0], [87.007004, 325.0], [87.539101, 125.0], [89.023003, 326.0], [95.012398, 304.0], [99.007103, 786.0], [101.022903, 587.0], [107.048599, 810.0], [112.314301, 130.0], [113.023003, 523.0], [115.038696, 321.0], [131.033707, 381.0], [142.031403, 141.0], [143.033295, 250.0], [151.038803, 999.0], [157.321594, 132.0], [186.472198, 137.0], [251.104095, 137.0], [390.745209, 153.0], [649.566528, 176.0], [695.192017, 140.0], [932.220703, 229.0], [941.513977, 600.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-1,3-Benzodiazole-5-carbaldehyde (delta mass: 16.8731 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.914000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_100_tech2-neg:scan:13864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343023", "EXTRACTSCAN": "21484", "SCANS": "21484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014m-0900000000-c769cff64186cfe469c2"}, "peaks": [[57.016102, 69.0], [75.295998, 96.0], [76.031502, 79.0], [100.080902, 21.0], [101.027, 66.0], [102.956299, 248.0], [103.931, 119.0], [116.023903, 999.0], [117.946404, 81.0], [133.063004, 48.0], [134.095596, 33.0], [143.100998, 702.0], [144.049698, 182.0], [145.045898, 853.0], [145.9104, 62.0], [161.172195, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 152.0839 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343024", "EXTRACTSCAN": "21485", "SCANS": "21485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-7943000000-dea3bfef18500048ded4"}, "peaks": [[57.033699, 158.0], [59.012699, 497.0], [71.012901, 181.0], [72.992203, 542.0], [73.028603, 672.0], [75.007797, 305.0], [83.013, 175.0], [83.049103, 126.0], [85.028503, 232.0], [87.007797, 277.0], [95.049301, 148.0], [97.028801, 231.0], [99.0439, 207.0], [109.028702, 148.0], [109.065399, 156.0], [111.044197, 337.0], [113.023903, 144.0], [113.059799, 177.0], [121.065102, 163.0], [123.080299, 154.0], [125.0606, 222.0], [137.060104, 260.0], [137.096298, 145.0], [139.0755, 155.0], [149.059906, 125.0], [149.096695, 167.0], [151.075897, 294.0], [153.0914, 155.0], [165.055405, 135.0], [165.091599, 215.0], [167.070801, 147.0], [177.0914, 514.0], [179.106796, 190.0], [191.071396, 175.0], [191.107803, 383.0], [193.086197, 223.0], [203.071793, 131.0], [207.101898, 180.0], [209.118805, 222.0], [211.096405, 138.0], [218.823898, 522.0], [218.850204, 316.0], [221.081497, 244.0], [225.112503, 134.0], [253.108597, 293.0], [297.097504, 244.0], [297.134308, 176.0], [303.154205, 151.0], [329.121613, 999.0], [329.167114, 680.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 96.0219 Da; putative annotation: 3-Oxocyclobutanecarboxylic acid; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343025", "EXTRACTSCAN": "21486", "SCANS": "21486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9200000000-66a5ae5fb1f3e0727098"}, "peaks": [[51.097801, 125.0], [51.293098, 114.0], [54.794102, 134.0], [56.975899, 142.0], [59.012402, 817.0], [59.714401, 132.0], [71.012398, 537.0], [72.894096, 162.0], [75.007202, 240.0], [75.750603, 144.0], [77.715202, 143.0], [79.1446, 140.0], [79.713203, 143.0], [85.028198, 936.0], [87.006897, 333.0], [89.022797, 260.0], [95.012604, 250.0], [95.227997, 169.0], [97.027802, 999.0], [99.007202, 457.0], [113.0233, 861.0], [117.018303, 391.0], [121.491699, 171.0], [145.721497, 155.0], [184.901001, 169.0], [204.980103, 228.0], [273.059296, 244.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\" (delta mass: 43.9098 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:5968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343026", "EXTRACTSCAN": "21487", "SCANS": "21487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-2611d2b71e97146ce5d6"}, "peaks": [[51.735001, 22.0], [52.233898, 26.0], [53.399399, 27.0], [59.0135, 49.0], [65.2304, 27.0], [142.127197, 30.0], [148.017395, 52.0], [149.024597, 35.0], [159.044907, 40.0], [160.0522, 38.0], [174.031006, 38.0], [175.040695, 55.0], [175.076096, 214.0], [199.048294, 29.0], [218.985794, 141.0], [219.066406, 999.0], [219.100693, 36.0], [242.987701, 44.0], [262.5737, 41.0], [262.99469, 56.0], [263.093201, 136.0], [263.128387, 48.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 614.31 Da; putative annotation: N/A; putative formula: C35H50O5S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343027", "EXTRACTSCAN": "21488", "SCANS": "21488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3910000000-69404cc93228a7b4b087"}, "peaks": [[59.0126, 51.0], [61.987099, 32.0], [67.756798, 146.0], [71.012497, 145.0], [73.028198, 184.0], [81.455399, 28.0], [83.012398, 99.0], [85.028198, 45.0], [86.235397, 32.0], [89.023003, 49.0], [97.005096, 37.0], [97.028503, 152.0], [101.023102, 999.0], [103.038902, 83.0], [112.984398, 70.0], [113.0233, 61.0], [115.038902, 60.0], [119.033401, 31.0], [143.033905, 187.0], [145.048798, 34.0], [161.044601, 977.0], [163.060196, 277.0], [205.071106, 91.0], [247.082397, 346.0], [265.093201, 120.0], [274.062012, 31.0], [325.113586, 183.0], [371.119293, 48.0], [401.795197, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 609.5672 Da; putative annotation: N/A; putative formula: C38H75NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.613000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_CSHneg_Sa_13:scan:4134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343028", "EXTRACTSCAN": "21489", "SCANS": "21489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-8920042500-edff11c78f4a153d378b"}, "peaks": [[71.012299, 725.0], [83.703102, 45.0], [85.028099, 109.0], [86.059799, 47.0], [89.022797, 784.0], [101.022697, 680.0], [113.022598, 367.0], [119.033302, 436.0], [121.701202, 48.0], [143.033295, 59.0], [179.055099, 90.0], [181.176407, 47.0], [201.222504, 53.0], [280.263, 76.0], [281.284485, 284.0], [372.1297, 52.0], [488.268311, 48.0], [590.549072, 959.0], [602.221619, 53.0], [608.562317, 463.0], [770.614197, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoroindole (delta mass: 178.0536 Da; putative annotation: N/A; putative formula: C12H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343029", "EXTRACTSCAN": "21490", "SCANS": "21490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1931000000-9d67be16724bd493ffc5"}, "peaks": [[59.012798, 51.0], [61.987499, 21.0], [65.152901, 15.0], [74.023697, 49.0], [85.028503, 14.0], [87.008102, 18.0], [88.039299, 54.0], [89.023102, 14.0], [102.055199, 28.0], [114.018799, 13.0], [114.055099, 999.0], [116.070602, 34.0], [126.055099, 21.0], [130.086197, 45.0], [134.046295, 492.0], [136.075195, 20.0], [152.070801, 28.0], [154.013702, 33.0], [160.076096, 28.0], [164.070908, 34.0], [169.133804, 22.0], [179.082306, 15.0], [181.060806, 18.0], [190.087097, 17.0], [197.129395, 126.0], [201.786606, 12.0], [204.066406, 29.0], [208.062897, 17.0], [208.097, 22.0], [208.128693, 27.0], [209.093201, 44.0], [222.076904, 38.0], [222.731506, 19.0], [223.108994, 28.0], [224.093002, 52.0], [225.134399, 20.0], [226.137299, 34.0], [226.158295, 28.0], [249.098404, 85.0], [250.1082, 17.0], [266.090302, 21.0], [268.167694, 47.0], [268.2034, 117.0], [269.576508, 14.0], [294.097809, 43.0], [294.165405, 18.0], [295.129486, 33.0], [312.1091, 136.0], [312.155914, 172.0], [312.192413, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 406.1591 Da; putative annotation: N/A; putative formula: C19H27N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_C_FrNEG:scan:3354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343030", "EXTRACTSCAN": "21491", "SCANS": "21491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9400000000-c725b676f19e49ca6075"}, "peaks": [[58.029301, 65.0], [58.029499, 80.0], [58.029701, 58.0], [59.0131, 60.0], [59.013302, 94.0], [59.013599, 94.0], [59.013802, 60.0], [71.013199, 63.0], [71.013496, 100.0], [71.013702, 106.0], [71.014, 69.0], [72.992599, 63.0], [72.992897, 89.0], [72.993202, 78.0], [78.957901, 110.0], [78.958199, 370.0], [78.958603, 694.0], [78.9589, 999.0], [78.959198, 886.0], [78.959602, 544.0], [78.9599, 229.0], [78.960197, 62.0], [79.957397, 64.0], [89.023499, 141.0], [89.023804, 299.0], [89.0242, 470.0], [89.024597, 479.0], [89.025002, 312.0], [89.025398, 153.0], [100.039299, 70.0], [100.039703, 146.0], [100.040199, 227.0], [100.040703, 226.0], [100.041199, 145.0], [100.041603, 69.0], [101.0233, 90.0], [101.023804, 170.0], [101.0243, 244.0], [101.024803, 216.0], [101.0252, 132.0], [101.025703, 55.0], [119.033699, 145.0], [119.034302, 257.0], [119.034897, 349.0], [119.0355, 287.0], [119.036102, 171.0], [119.036797, 64.0], [122.984398, 54.0], [122.985001, 84.0], [122.985703, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 396.1428 Da; putative annotation: N/A; putative formula: C20H28O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343031", "EXTRACTSCAN": "21492", "SCANS": "21492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-7900000000-8b83f124b82f7dfb0f1e"}, "peaks": [[55.0177, 175.0], [59.012798, 565.0], [69.0336, 285.0], [71.012802, 380.0], [72.991997, 597.0], [73.028503, 999.0], [75.007599, 590.0], [81.0336, 182.0], [83.012802, 388.0], [83.048897, 227.0], [85.028198, 483.0], [87.007698, 583.0], [87.0439, 225.0], [97.028297, 555.0], [99.007698, 390.0], [99.044197, 343.0], [101.023399, 439.0], [109.028801, 215.0], [111.0075, 299.0], [111.0439, 378.0], [113.023499, 444.0], [113.059898, 263.0], [115.038696, 240.0], [115.919701, 181.0], [116.927696, 321.0], [121.065102, 201.0], [123.0438, 339.0], [125.023499, 392.0], [125.059998, 194.0], [127.039398, 391.0], [129.0186, 249.0], [135.044495, 242.0], [137.0233, 201.0], [137.059692, 276.0], [139.0392, 418.0], [143.034195, 201.0], [149.059998, 303.0], [151.040207, 237.0], [151.075394, 177.0], [153.054901, 226.0], [160.841599, 268.0], [162.838196, 183.0], [165.054703, 231.0], [175.075195, 201.0], [177.055603, 181.0], [177.091797, 183.0], [191.070801, 273.0], [205.085693, 182.0], [225.914597, 212.0], [557.196777, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 399.8229 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343032", "EXTRACTSCAN": "21493", "SCANS": "21493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0913000000-3a6aaaa9189d50974821"}, "peaks": [[73.030998, 40.0], [83.010201, 34.0], [85.0261, 34.0], [89.025902, 119.0], [89.687401, 34.0], [90.3274, 34.0], [95.009399, 34.0], [101.022102, 79.0], [107.041901, 34.0], [112.681702, 40.0], [113.023598, 119.0], [114.327202, 34.0], [115.037598, 40.0], [117.019096, 34.0], [119.031403, 40.0], [125.021896, 79.0], [131.030701, 40.0], [141.020905, 34.0], [143.029007, 159.0], [149.047699, 40.0], [159.030396, 198.0], [161.046494, 999.0], [176.773895, 34.0], [177.039307, 40.0], [179.053299, 934.0], [221.058594, 40.0], [225.057007, 79.0], [237.055298, 40.0], [249.054504, 34.0], [263.081787, 79.0], [272.420288, 34.0], [281.079803, 119.0], [291.077209, 79.0], [293.089996, 40.0], [309.085693, 79.0], [311.097687, 79.0], [338.025909, 40.0], [339.091309, 392.0], [341.107697, 311.0], [343.111786, 34.0], [345.803589, 34.0], [369.108307, 40.0], [387.12149, 40.0], [399.125305, 79.0], [401.124115, 40.0], [404.076508, 34.0], [603.186401, 40.0], [621.142029, 34.0], [630.980896, 34.0], [681.224792, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 684.7472 Da; putative annotation: N/A; putative formula: C49H96)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:4959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343033", "EXTRACTSCAN": "21494", "SCANS": "21494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0508009000-3be637cf78255d346cb7"}, "peaks": [[89.023201, 13.0], [101.022102, 23.0], [143.034103, 34.0], [161.0448, 633.0], [162.045105, 55.0], [179.051498, 150.0], [180.051498, 16.0], [263.077393, 55.0], [281.091705, 28.0], [341.110413, 999.0], [342.113007, 247.0], [503.168488, 11.0], [623.214111, 36.0], [624.217896, 28.0], [683.236816, 714.0], [684.236328, 619.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 60.0225 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:3706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343034", "EXTRACTSCAN": "21495", "SCANS": "21495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11or-9610000000-662ce6e2bb1049f31227"}, "peaks": [[43.018501, 143.0], [53.037498, 143.0], [55.0177, 143.0], [58.836498, 143.0], [59.013401, 840.0], [60.020699, 143.0], [61.985401, 999.0], [65.996101, 143.0], [71.010902, 333.0], [72.989197, 143.0], [83.006599, 333.0], [84.043098, 143.0], [88.039703, 143.0], [89.020798, 174.0], [100.037399, 983.0], [101.018097, 174.0], [101.9114, 143.0], [113.019402, 143.0], [119.0317, 666.0], [135.003601, 143.0], [142.047806, 143.0], [151.989395, 143.0], [161.046799, 143.0], [166.012299, 143.0], [174.058502, 143.0], [210.096695, 143.0], [220.050797, 174.0], [236.046204, 143.0], [237.122696, 143.0], [280.110199, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 134.0373 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_109:scan:1537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343035", "EXTRACTSCAN": "21496", "SCANS": "21496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-8910000000-9bb77d09a13f07b9eb33"}, "peaks": [[53.386501, 260.0], [57.0336, 730.0], [59.012798, 999.0], [60.249401, 254.0], [64.727798, 295.0], [69.033798, 424.0], [71.013, 548.0], [72.992203, 946.0], [73.028503, 438.0], [83.047897, 313.0], [85.028198, 315.0], [87.007301, 835.0], [96.959503, 261.0], [99.0448, 333.0], [109.064796, 393.0], [111.044296, 383.0], [113.023003, 582.0], [123.080399, 367.0], [125.061096, 374.0], [135.0802, 556.0], [137.058197, 312.0], [149.059906, 449.0], [149.097504, 432.0], [151.037201, 325.0], [163.0755, 384.0], [177.092102, 666.0], [177.125198, 409.0], [178.291595, 302.0], [179.070297, 369.0], [179.104706, 467.0], [193.088303, 335.0], [203.107605, 508.0], [221.118195, 444.0], [247.094803, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 164.047 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343036", "EXTRACTSCAN": "21497", "SCANS": "21497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-ae0ac1a589caadf4416b"}, "peaks": [[50.935299, 12.0], [51.233501, 13.0], [65.725899, 14.0], [75.813301, 14.0], [81.003502, 14.0], [87.662903, 13.0], [91.797302, 17.0], [91.8022, 16.0], [108.020203, 49.0], [109.028198, 24.0], [119.048599, 29.0], [121.027901, 30.0], [125.095703, 36.0], [129.621201, 14.0], [130.264297, 14.0], [135.0439, 31.0], [136.015198, 629.0], [137.023102, 999.0], [137.059494, 21.0], [148.015594, 24.0], [150.031204, 24.0], [151.002808, 35.0], [151.075104, 17.0], [165.091003, 20.0], [178.998093, 23.0], [180.976898, 31.0], [181.754196, 16.0], [183.651001, 16.0], [197.001602, 23.0], [218.120605, 16.0], [225.112595, 29.0], [225.149506, 14.0], [227.061295, 16.0], [240.042999, 19.0], [241.050797, 18.0], [255.053894, 24.0], [257.081604, 16.0], [257.114807, 20.0], [283.060486, 29.0], [300.997711, 26.0], [301.034393, 55.0], [301.070404, 22.0], [301.10849, 49.0], [301.143494, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 167.068 Da; putative annotation: N/A; putative formula: C3H5N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_15a_NEG:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343037", "EXTRACTSCAN": "21498", "SCANS": "21498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3923000000-b869f3d60d4c5feef03b"}, "peaks": [[57.033501, 56.0], [59.012699, 89.0], [72.991997, 119.0], [73.028297, 53.0], [79.956299, 67.0], [80.964104, 96.0], [83.049103, 38.0], [85.028503, 70.0], [87.007698, 108.0], [87.044197, 60.0], [96.9589, 39.0], [97.064697, 41.0], [99.043999, 60.0], [109.028198, 38.0], [109.064499, 40.0], [111.043999, 45.0], [113.023102, 40.0], [113.059601, 43.0], [115.038803, 38.0], [123.080002, 37.0], [125.059998, 63.0], [136.039505, 144.0], [137.059799, 105.0], [137.095993, 40.0], [139.075302, 43.0], [151.038803, 68.0], [151.075806, 48.0], [151.112, 71.0], [160.039398, 41.0], [163.026505, 50.0], [169.049606, 40.0], [176.034698, 80.0], [177.091705, 60.0], [178.050293, 999.0], [195.102402, 83.0], [195.137894, 36.0], [218.082397, 75.0], [221.1185, 39.0], [232.0616, 120.0], [239.092896, 47.0], [239.130005, 51.0], [255.069702, 36.0], [257.131012, 61.0], [283.115387, 90.0], [301.080811, 37.0], [301.1203, 474.0], [327.069611, 47.0], [327.107788, 66.0], [345.075287, 149.0], [345.115692, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 822.4405 Da; putative annotation: N/A; putative formula: C43H66O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:2645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343038", "EXTRACTSCAN": "21499", "SCANS": "21499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9500000001-c33eaa4b069d7952ae36"}, "peaks": [[71.012299, 999.0], [72.991699, 369.0], [73.027901, 149.0], [75.0075, 334.0], [85.028, 875.0], [85.148804, 148.0], [87.007599, 292.0], [89.023201, 436.0], [99.0075, 393.0], [101.023201, 271.0], [103.483597, 162.0], [113.023102, 800.0], [115.039299, 189.0], [131.0336, 324.0], [143.033905, 273.0], [168.300507, 174.0], [193.0793, 163.0], [201.994095, 202.0], [501.148804, 280.0], [866.014282, 193.0], [919.470581, 233.0], [925.47998, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CINCHONIDINE (delta mass: 84.9246 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC01_Hilic_neg:scan:3088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343039", "EXTRACTSCAN": "21500", "SCANS": "21500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3090000000-4108fd16af56a973ef37"}, "peaks": [[61.987301, 345.0], [96.959198, 172.0], [137.072495, 68.0], [221.156204, 347.0], [259.870911, 188.0], [293.169891, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 248.105 Da; putative annotation: N/A; putative formula: C14H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F2_neg_1:scan:1878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343040", "EXTRACTSCAN": "21501", "SCANS": "21501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8930000000-91df6570e59123249420"}, "peaks": [[57.033699, 281.0], [59.012798, 502.0], [71.012802, 401.0], [72.992104, 477.0], [73.028603, 999.0], [75.007599, 250.0], [79.956299, 198.0], [80.964401, 317.0], [85.028503, 406.0], [87.008003, 637.0], [87.044098, 207.0], [95.049599, 312.0], [97.028503, 370.0], [99.008202, 232.0], [99.044403, 294.0], [101.023598, 250.0], [111.0075, 284.0], [111.044296, 333.0], [113.023697, 247.0], [115.038696, 218.0], [123.044197, 262.0], [125.023598, 334.0], [125.060402, 307.0], [135.081299, 234.0], [137.059799, 332.0], [139.0392, 354.0], [151.039795, 198.0], [151.076096, 247.0], [161.059204, 226.0], [163.075897, 374.0], [165.054703, 296.0], [167.070694, 209.0], [175.076202, 255.0], [177.090607, 224.0], [179.070206, 224.0], [189.091202, 248.0], [191.107407, 199.0], [193.085693, 197.0], [203.071396, 242.0], [205.087097, 251.0], [217.086197, 240.0], [217.122696, 246.0], [219.103104, 236.0], [225.856506, 198.0], [229.087906, 215.0], [229.123001, 218.0], [247.097504, 203.0], [249.112503, 255.0], [273.114899, 210.0], [407.173706, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 388.1246 Da; putative annotation: N/A; putative formula: C23H20N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_6_Col_FR_0h_5ul_ddms2:scan:922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343041", "EXTRACTSCAN": "21502", "SCANS": "21502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-9323001000-98738c5273394caa28e2"}, "peaks": [[57.958099, 107.0], [58.1926, 104.0], [58.483501, 94.0], [59.012901, 531.0], [61.987499, 339.0], [71.013, 356.0], [71.377998, 89.0], [74.991203, 112.0], [75.414398, 97.0], [75.683502, 104.0], [81.930099, 98.0], [82.325897, 95.0], [85.561501, 98.0], [89.023499, 362.0], [113.023399, 161.0], [116.7201, 104.0], [128.043304, 116.0], [132.332108, 94.0], [136.119598, 99.0], [162.939194, 99.0], [179.055801, 196.0], [208.142197, 106.0], [214.380295, 89.0], [219.629593, 128.0], [219.636505, 144.0], [281.518402, 124.0], [311.160889, 104.0], [341.108887, 999.0], [615.224976, 142.0], [634.688477, 101.0], [648.426697, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 508.1239 Da; putative annotation: N/A; putative formula: C25H24N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:8150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343042", "EXTRACTSCAN": "21503", "SCANS": "21503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-0933010000-ef0dead193c2d66f6e0a"}, "peaks": [[56.347698, 22.0], [59.013199, 30.0], [71.013298, 38.0], [83.049896, 109.0], [89.024002, 28.0], [109.029404, 44.0], [113.024399, 47.0], [121.029404, 157.0], [123.008797, 153.0], [125.024399, 250.0], [134.037399, 27.0], [135.045197, 37.0], [139.003693, 31.0], [141.019302, 29.0], [147.045105, 51.0], [149.060898, 32.0], [151.003601, 261.0], [161.024307, 77.0], [167.034805, 27.0], [168.006302, 83.0], [169.014099, 999.0], [170.017502, 60.0], [175.039902, 75.0], [176.047897, 21.0], [179.034805, 77.0], [179.071106, 58.0], [183.029907, 37.0], [191.071304, 85.0], [193.050507, 336.0], [194.054001, 32.0], [205.086899, 482.0], [206.090393, 64.0], [207.066299, 56.0], [211.024704, 165.0], [221.045395, 25.0], [235.061096, 285.0], [236.065002, 23.0], [265.071808, 58.0], [281.066803, 41.0], [295.081909, 98.0], [313.056396, 40.0], [323.077698, 52.0], [327.123688, 820.0], [328.127197, 157.0], [355.118988, 37.0], [356.122803, 22.0], [477.176086, 200.0], [478.179596, 33.0], [507.114014, 488.0], [508.117615, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 58.0329 Da; putative annotation: N/A; putative formula: C3H7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343043", "EXTRACTSCAN": "21504", "SCANS": "21504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05j0-9420000000-ca665024f5b2457f4e94"}, "peaks": [[52.050098, 253.0], [57.033401, 438.0], [58.322102, 261.0], [59.012699, 872.0], [66.302002, 278.0], [68.220001, 328.0], [69.020599, 304.0], [69.132004, 261.0], [71.012703, 285.0], [72.043999, 272.0], [72.991997, 999.0], [73.028503, 346.0], [75.029099, 274.0], [78.958099, 370.0], [78.9851, 258.0], [79.956398, 488.0], [80.964104, 883.0], [81.909103, 267.0], [83.049103, 476.0], [84.426804, 278.0], [85.028297, 546.0], [87.007698, 926.0], [96.418602, 335.0], [105.541603, 256.0], [109.064598, 281.0], [111.044098, 304.0], [113.023598, 392.0], [115.002502, 483.0], [123.0438, 535.0], [124.039398, 307.0], [125.059601, 364.0], [151.075195, 297.0], [151.317703, 379.0], [163.076096, 282.0], [166.086395, 277.0], [184.651901, 265.0], [191.070404, 416.0], [195.1026, 417.0], [210.021896, 630.0], [210.173096, 390.0], [217.123398, 409.0], [219.101807, 300.0], [235.097504, 300.0], [255.231003, 287.0], [286.37149, 327.0], [302.806091, 334.0], [303.50119, 459.0], [313.802307, 264.0], [411.093506, 378.0], [427.125214, 571.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 169.075 Da; putative annotation: N/A; putative formula: C9H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:38_b2t3_Nrp:scan:2850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343044", "EXTRACTSCAN": "21505", "SCANS": "21505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-facfb8b2fdf64f4e9ff1"}, "peaks": [[86.060097, 13.0], [116.070702, 97.0], [124.076103, 16.0], [126.0914, 20.0], [130.086807, 24.0], [140.070999, 32.0], [145.064606, 41.0], [154.073593, 15.0], [157.052597, 153.0], [170.060806, 12.0], [171.068405, 387.0], [172.076202, 999.0], [183.150497, 14.0], [184.076508, 75.0], [186.055603, 79.0], [200.071304, 44.0], [210.114899, 11.0], [211.145294, 33.0], [224.129395, 61.0], [231.275803, 12.0], [297.161407, 46.0], [341.156891, 48.0], [341.204987, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 112.089 Da; putative annotation: N/A; putative formula: C7H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_N:scan:856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343045", "EXTRACTSCAN": "21506", "SCANS": "21506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9726000000-97d49f059f817b300972"}, "peaks": [[57.033798, 114.0], [59.0131, 203.0], [63.961601, 30.0], [71.013199, 150.0], [72.992401, 48.0], [73.0289, 80.0], [75.008202, 661.0], [79.956802, 77.0], [80.9646, 71.0], [81.033997, 90.0], [83.013496, 39.0], [83.049797, 46.0], [85.028999, 653.0], [85.065399, 29.0], [87.0084, 74.0], [95.013496, 58.0], [95.050003, 61.0], [96.959602, 82.0], [97.065598, 138.0], [99.0084, 78.0], [101.0243, 30.0], [101.060898, 40.0], [109.065697, 53.0], [111.045197, 28.0], [112.016899, 45.0], [113.0243, 430.0], [113.060799, 145.0], [115.040001, 81.0], [116.011299, 30.0], [124.007301, 99.0], [129.019394, 50.0], [129.055695, 71.0], [129.092102, 200.0], [141.092407, 41.0], [145.050598, 193.0], [157.014008, 43.0], [157.050705, 33.0], [183.139206, 55.0], [195.102798, 525.0], [196.106598, 33.0], [225.112701, 39.0], [227.0392, 31.0], [227.129196, 431.0], [228.132797, 37.0], [263.090515, 46.0], [289.165802, 177.0], [306.136993, 106.0], [307.085114, 77.0], [307.140594, 999.0], [307.177094, 821.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-HYDROXYINDOLE (delta mass: 111.0167 Da; putative annotation: N/A; putative formula: C2HN5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_71.2:scan:345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343046", "EXTRACTSCAN": "21507", "SCANS": "21507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-709907d200cc369d1f44"}, "peaks": [[59.0149, 125.0], [61.9883, 33.0], [66.032898, 29.0], [78.961197, 42.0], [79.958801, 43.0], [82.030403, 180.0], [82.0364, 11.0], [93.034302, 35.0], [96.960503, 53.0], [104.052696, 152.0], [110.0233, 229.0], [111.022903, 101.0], [113.026001, 51.0], [117.018898, 13.0], [122.027496, 26.0], [125.033997, 53.0], [131.037094, 443.0], [132.047104, 999.0], [152.037903, 29.0], [153.034195, 222.0], [181.156097, 48.0], [181.162994, 40.0], [183.160904, 97.0], [225.141403, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 658.3607 Da; putative annotation: N/A; putative formula: C43H52N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "819.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343047", "EXTRACTSCAN": "21508", "SCANS": "21508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-9702001000-cebfa8024d5ce83691d4"}, "peaks": [[58.0158, 177.0], [59.013, 647.0], [65.167603, 203.0], [68.280098, 201.0], [71.012802, 358.0], [72.992203, 986.0], [73.028801, 217.0], [77.940498, 225.0], [83.742104, 217.0], [85.028503, 264.0], [86.556602, 219.0], [88.853401, 242.0], [89.023697, 353.0], [95.022003, 246.0], [101.023598, 659.0], [113.023697, 366.0], [121.210999, 212.0], [135.029205, 999.0], [159.029099, 346.0], [161.044907, 684.0], [163.892303, 244.0], [192.211899, 226.0], [271.089996, 211.0], [303.509003, 841.0], [321.407288, 241.0], [464.868408, 243.0], [613.360474, 820.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 260.0299 Da; putative annotation: N/A; putative formula: C6H13O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Arabidopsis-1-451-3-R_IR02__092:scan:5625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343048", "EXTRACTSCAN": "21509", "SCANS": "21509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3908000000-e279e41613ebbb36da7b"}, "peaks": [[50.712002, 34.0], [55.982498, 35.0], [58.106998, 37.0], [58.589802, 33.0], [71.012398, 94.0], [72.9916, 128.0], [85.028, 114.0], [101.023201, 48.0], [113.022797, 174.0], [119.412903, 43.0], [120.579498, 42.0], [126.984497, 46.0], [129.017807, 81.0], [131.0336, 162.0], [141.438095, 43.0], [157.013, 80.0], [175.023697, 343.0], [182.4879, 43.0], [211.570099, 49.0], [355.087799, 999.0], [397.437988, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 42.2195 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ45:scan:5111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343049", "EXTRACTSCAN": "21510", "SCANS": "21510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7900000000-403b6fa5847d2bedce8f"}, "peaks": [[50.779099, 248.0], [50.779598, 438.0], [50.779999, 519.0], [50.780399, 431.0], [50.780899, 237.0], [53.362202, 239.0], [53.362701, 409.0], [53.363098, 477.0], [53.363602, 405.0], [53.364101, 241.0], [66.326698, 221.0], [66.327301, 411.0], [66.328003, 488.0], [66.328598, 386.0], [66.3293, 188.0], [75.947701, 230.0], [75.948502, 435.0], [75.949303, 542.0], [75.950104, 477.0], [75.950897, 289.0], [93.796898, 218.0], [93.797997, 384.0], [93.799103, 458.0], [93.800201, 384.0], [93.801201, 213.0], [143.947495, 231.0], [143.949493, 437.0], [143.951599, 536.0], [143.953705, 451.0], [143.955795, 244.0], [147.512497, 336.0], [147.514694, 492.0], [147.5168, 528.0], [147.518997, 412.0], [147.521103, 213.0], [175.936798, 286.0], [175.939606, 469.0], [175.942398, 517.0], [175.945206, 402.0], [175.947998, 207.0], [186.927597, 205.0], [186.930695, 416.0], [186.933701, 512.0], [186.936798, 414.0], [186.939896, 203.0], [187.934998, 475.0], [187.938095, 844.0], [187.941193, 999.0], [187.944305, 823.0], [187.947403, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 187.5429 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.606000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_3:scan:1935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343050", "EXTRACTSCAN": "21511", "SCANS": "21511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-6caa729ee25d6ecbe6e7"}, "peaks": [[102.054199, 32.0], [120.045998, 103.0], [128.0336, 532.0], [132.043198, 216.0], [133.052094, 326.0], [134.031204, 73.0], [148.062103, 38.0], [176.058197, 999.0], [176.068695, 125.0], [275.065308, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 201.1002 Da; putative annotation: N/A; putative formula: C9H15NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343051", "EXTRACTSCAN": "21512", "SCANS": "21512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbl-9632000000-82dd54968e3233902c36"}, "peaks": [[56.0387, 113.0], [58.0289, 152.0], [59.012901, 456.0], [63.7145, 123.0], [71.012901, 506.0], [72.992302, 276.0], [73.028503, 185.0], [75.007797, 362.0], [84.739998, 124.0], [85.028503, 462.0], [87.007698, 466.0], [96.959396, 251.0], [99.008202, 255.0], [99.044296, 213.0], [100.039398, 673.0], [101.023201, 181.0], [105.674896, 121.0], [112.039299, 232.0], [113.023804, 353.0], [115.919502, 186.0], [126.054901, 217.0], [128.0336, 207.0], [129.018204, 172.0], [154.050201, 178.0], [177.077499, 133.0], [182.554001, 136.0], [218.103195, 420.0], [219.227295, 133.0], [219.568298, 751.0], [219.594299, 245.0], [220.891495, 168.0], [303.151703, 221.0], [394.130798, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 396.0898 Da; putative annotation: N/A; putative formula: C27H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run181:scan:3699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343052", "EXTRACTSCAN": "21513", "SCANS": "21513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-2940000000-de6859f014f6752f2565"}, "peaks": [[52.313702, 13.0], [52.630798, 15.0], [55.018299, 18.0], [57.033798, 35.0], [59.013199, 23.0], [71.013397, 48.0], [73.7127, 14.0], [76.752998, 15.0], [83.013397, 134.0], [85.029198, 91.0], [89.024101, 21.0], [99.008698, 70.0], [101.0242, 25.0], [111.008698, 80.0], [113.024101, 15.0], [118.295197, 16.0], [121.4758, 14.0], [129.019394, 999.0], [143.035095, 137.0], [147.029999, 357.0], [161.045898, 90.0], [175.0242, 56.0], [195.046204, 15.0], [223.046005, 783.0], [252.173401, 19.0], [266.36261, 22.0], [337.077698, 126.0], [359.215302, 19.0], [370.089813, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 132.0785 Da; putative annotation: N/A; putative formula: C6H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343053", "EXTRACTSCAN": "21514", "SCANS": "21514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08p0-9502000000-e1c0aa397ba473f9b22a"}, "peaks": [[57.033199, 128.0], [57.783401, 86.0], [59.012402, 364.0], [60.5042, 93.0], [71.012497, 720.0], [72.991699, 113.0], [75.007401, 919.0], [80.089401, 102.0], [85.028198, 905.0], [87.007599, 245.0], [97.171402, 99.0], [107.964699, 112.0], [113.022797, 591.0], [131.070099, 590.0], [154.143799, 133.0], [161.065903, 117.0], [163.038895, 786.0], [182.002106, 100.0], [227.056, 169.0], [242.995804, 144.0], [307.102997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 23UXW8136A - 40.0 eV (delta mass: 144.006 Da; putative annotation: N/A; putative formula: C5H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:2546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343054", "EXTRACTSCAN": "21515", "SCANS": "21515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5970000000-10e1127e224abfa8db45"}, "peaks": [[57.033298, 121.0], [60.0811, 98.0], [65.001801, 133.0], [70.430199, 114.0], [70.433296, 182.0], [71.012398, 158.0], [72.991699, 276.0], [83.048798, 127.0], [87.394501, 111.0], [95.012604, 242.0], [96.958801, 184.0], [97.028198, 204.0], [97.064903, 164.0], [99.0075, 716.0], [108.020203, 206.0], [109.027802, 148.0], [109.064301, 137.0], [121.027901, 129.0], [121.064499, 133.0], [123.007301, 932.0], [123.042603, 103.0], [130.047104, 111.0], [137.023193, 545.0], [137.0961, 118.0], [138.031296, 717.0], [151.039398, 159.0], [151.075195, 126.0], [153.054398, 875.0], [179.033707, 268.0], [197.044601, 280.0], [221.0457, 169.0], [229.105804, 123.0], [253.070999, 197.0], [253.141998, 101.0], [278.868195, 109.0], [279.159393, 113.0], [297.062286, 976.0], [297.098114, 287.0], [297.134186, 831.0], [297.170288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 44.0468 Da; putative annotation: N/A; putative formula: H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2038_neg:scan:5357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343055", "EXTRACTSCAN": "21516", "SCANS": "21516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1790000000-3437f3307d1288a32655"}, "peaks": [[59.013302, 62.0], [63.962002, 45.0], [75.008499, 108.0], [75.044601, 31.0], [78.703201, 27.0], [79.9571, 56.0], [80.964897, 77.0], [87.0448, 29.0], [99.081299, 66.0], [101.0242, 38.0], [101.060799, 41.0], [119.034897, 999.0], [127.076302, 86.0], [145.087006, 702.0], [159.044907, 63.0], [159.056198, 50.0], [159.081406, 144.0], [161.060593, 49.0], [161.072006, 44.0], [161.097, 49.0], [167.070999, 28.0], [175.076508, 53.0], [175.112503, 52.0], [179.071106, 63.0], [185.060303, 36.0], [185.096802, 72.0], [185.118195, 101.0], [188.083893, 48.0], [189.112793, 65.0], [203.071106, 320.0], [203.082504, 60.0], [203.107605, 313.0], [203.128906, 27.0], [203.143997, 131.0], [204.102997, 159.0], [209.357697, 52.0], [214.074402, 26.0], [229.086105, 40.0], [229.097305, 50.0], [229.107895, 151.0], [229.121506, 38.0], [232.074295, 38.0], [247.029297, 147.0], [247.043304, 55.0], [247.063095, 239.0], [247.0979, 543.0], [247.118195, 467.0], [247.133499, 351.0], [247.155502, 38.0], [247.169601, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 636.5115 Da; putative annotation: N/A; putative formula: C42H68O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.534000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_54_11:scan:6839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343056", "EXTRACTSCAN": "21517", "SCANS": "21517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fwc-2292000000-83e58b94c8e22196f6b9"}, "peaks": [[67.6213, 24.0], [78.957802, 506.0], [87.698898, 30.0], [94.287399, 34.0], [96.9272, 56.0], [96.968399, 159.0], [117.475098, 28.0], [138.919098, 26.0], [152.995102, 692.0], [174.5578, 29.0], [190.609604, 33.0], [215.713303, 27.0], [223.001007, 254.0], [225.778, 27.0], [233.707596, 27.0], [241.011703, 886.0], [253.217102, 37.0], [259.022308, 62.0], [271.2435, 56.0], [279.232208, 631.0], [281.247803, 999.0], [297.037506, 116.0], [315.232208, 422.0], [317.247711, 313.0], [346.230896, 28.0], [346.961914, 28.0], [415.226501, 54.0], [450.903198, 30.0], [663.590576, 32.0], [664.939575, 30.0], [734.622681, 27.0], [766.631592, 31.0], [870.497803, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 24.9953 Da; putative annotation: N/A; putative formula: C25H37N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220903_ACN_1:scan:206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343057", "EXTRACTSCAN": "21518", "SCANS": "21518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8900000000-d4ad3bb6668a44db9c88"}, "peaks": [[59.0131, 360.0], [65.797798, 263.0], [68.5784, 295.0], [71.0131, 324.0], [73.0289, 400.0], [80.661201, 327.0], [83.013603, 468.0], [90.259201, 313.0], [101.024101, 410.0], [102.0644, 321.0], [106.0411, 411.0], [114.020103, 380.0], [114.348999, 332.0], [161.045898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 456.1464 Da; putative annotation: N/A; putative formula: C24H21N6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F8:scan:63", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343058", "EXTRACTSCAN": "21519", "SCANS": "21519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-4900000000-2331181ba944054d1078"}, "peaks": [[52.369301, 266.0], [54.426399, 225.0], [56.975201, 252.0], [59.2668, 213.0], [71.013496, 461.0], [85.028801, 330.0], [89.0242, 576.0], [101.024803, 358.0], [103.736198, 289.0], [111.9151, 260.0], [113.024803, 999.0], [125.051201, 284.0], [131.035599, 287.0], [139.113205, 275.0], [141.292206, 297.0], [151.060806, 491.0], [179.056702, 485.0], [180.838699, 334.0], [188.559799, 286.0], [310.808014, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 100.0054 Da; putative annotation: N/A; putative formula: C6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_043:scan:1760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343059", "EXTRACTSCAN": "21520", "SCANS": "21520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9300000000-a5c2e4e393fad2a96897"}, "peaks": [[57.033798, 552.0], [59.012798, 999.0], [69.814697, 302.0], [71.012802, 336.0], [72.9916, 703.0], [73.028702, 289.0], [75.0075, 325.0], [83.049004, 392.0], [85.028702, 334.0], [87.007301, 750.0], [97.028099, 343.0], [99.008102, 384.0], [109.063797, 280.0], [111.043198, 498.0], [113.023102, 450.0], [115.040001, 304.0], [116.927002, 548.0], [121.065102, 283.0], [215.100204, 309.0], [229.159302, 286.0], [434.286499, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 924.5025 Da; putative annotation: N/A; putative formula: C55H72O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343060", "EXTRACTSCAN": "21521", "SCANS": "21521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-58fcf319b2385ae70e5a"}, "peaks": [[77.0569, 21.0], [83.012703, 62.0], [85.028397, 247.0], [87.007797, 53.0], [88.943398, 23.0], [89.017799, 22.0], [89.0233, 585.0], [95.012703, 143.0], [97.028702, 51.0], [99.007698, 42.0], [101.0233, 546.0], [113.016602, 17.0], [113.023399, 952.0], [119.034103, 74.0], [124.015503, 164.0], [125.023598, 163.0], [131.033997, 114.0], [142.026199, 42.0], [143.034393, 119.0], [149.044998, 60.0], [161.0448, 999.0], [179.055695, 121.0], [303.148895, 48.0], [323.099396, 42.0], [326.181885, 28.0], [537.762024, 24.0], [551.372375, 36.0], [737.44812, 48.0], [881.485901, 43.0], [899.502197, 267.0], [1061.575806, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 650.5319 Da; putative annotation: N/A; putative formula: C33H66N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "909.554000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_E_1_NEG_C18:scan:11574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343061", "EXTRACTSCAN": "21522", "SCANS": "21522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003u-2391100000-5951cb5b8349d67c94dd"}, "peaks": [[54.358398, 53.0], [59.512402, 55.0], [78.958801, 475.0], [84.466301, 58.0], [96.969398, 108.0], [111.232803, 55.0], [151.315598, 55.0], [152.995697, 327.0], [153.007904, 67.0], [173.052795, 69.0], [178.288803, 233.0], [223.002197, 164.0], [241.012604, 700.0], [242.017303, 62.0], [259.023193, 71.0], [283.265106, 999.0], [284.269012, 200.0], [297.040009, 92.0], [329.24939, 391.0], [406.333588, 66.0], [419.259308, 158.0], [471.597687, 63.0], [599.32373, 70.0], [847.01123, 69.0], [905.274414, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 628.7395 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.762000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:13669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343062", "EXTRACTSCAN": "21523", "SCANS": "21523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fal-1193000000-a76dedb9d1a424d0d450"}, "peaks": [[78.958801, 563.0], [96.969803, 145.0], [151.736801, 70.0], [152.996002, 448.0], [178.286606, 280.0], [223.001907, 228.0], [231.001801, 58.0], [241.012695, 998.0], [242.016296, 163.0], [243.016006, 108.0], [243.251404, 55.0], [259.023987, 66.0], [281.195099, 60.0], [283.265289, 999.0], [284.26889, 570.0], [285.27121, 204.0], [285.528687, 60.0], [297.039612, 117.0], [303.234192, 383.0], [304.237091, 424.0], [304.382812, 57.0], [305.247009, 437.0], [419.260986, 61.0], [420.256897, 89.0], [747.556519, 58.0], [887.569824, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 45.9935 Da; putative annotation: N/A; putative formula: C3H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-rf:scan:3790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343063", "EXTRACTSCAN": "21524", "SCANS": "21524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-4dfee4831dbc8f66adc6"}, "peaks": [[40.0173, 171.0], [59.009899, 200.0], [73.032402, 171.0], [85.027802, 171.0], [85.946503, 171.0], [93.0327, 200.0], [104.052597, 171.0], [107.041298, 200.0], [108.0411, 171.0], [109.042603, 171.0], [110.020699, 171.0], [112.042099, 171.0], [118.036499, 171.0], [120.036003, 400.0], [121.0513, 171.0], [122.0476, 171.0], [132.041199, 400.0], [133.895096, 171.0], [134.054596, 200.0], [136.066803, 200.0], [136.9897, 171.0], [137.996506, 171.0], [144.047806, 200.0], [146.584, 171.0], [147.031799, 599.0], [147.246597, 171.0], [147.611801, 171.0], [148.003098, 171.0], [149.039307, 200.0], [149.784805, 171.0], [160.046204, 200.0], [161.004196, 171.0], [161.559204, 171.0], [162.054398, 999.0], [163.050705, 200.0], [163.196106, 171.0], [164.055405, 400.0], [164.433701, 171.0], [164.727493, 171.0], [172.021698, 171.0], [177.998901, 171.0], [179.0504, 171.0], [188.029007, 400.0], [208.059601, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE HYDRATE (delta mass: 203.1268 Da; putative annotation: N/A; putative formula: C8H17N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "868.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:3452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343064", "EXTRACTSCAN": "21525", "SCANS": "21525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0000002090-74250ad73e46924591c4"}, "peaks": [[78.959602, 14.0], [145.100296, 13.0], [191.022903, 15.0], [191.328796, 11.0], [202.118393, 119.0], [341.112701, 15.0], [383.121796, 95.0], [443.137909, 45.0], [485.144012, 24.0], [665.21167, 799.0], [770.342712, 105.0], [818.830872, 77.0], [819.318787, 108.0], [828.86438, 31.0], [850.380676, 47.0], [859.290588, 95.0], [859.34613, 32.0], [859.374878, 63.0], [859.80072, 79.0], [862.707581, 79.0], [867.86731, 191.0], [868.286682, 306.0], [868.339417, 999.0], [868.378723, 167.0], [868.406128, 48.0], [868.446777, 72.0], [868.473328, 80.0], [868.666626, 64.0], [868.714111, 16.0], [868.783997, 32.0], [868.797913, 48.0], [868.826477, 16.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"ADENOSINE 3',5'-DIPHOSPHATE\"\" (delta mass: 382.0945 Da; putative annotation: N/A; putative formula: C25H19PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "808.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_07:scan:6789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343065", "EXTRACTSCAN": "21526", "SCANS": "21526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6721900000-5e2e3f99b1c6ac6575b1"}, "peaks": [[60.7771, 112.0], [69.370003, 90.0], [69.841003, 92.0], [69.934502, 84.0], [72.391197, 113.0], [75.213303, 95.0], [77.324203, 100.0], [77.876602, 111.0], [78.958, 757.0], [99.464401, 105.0], [113.476799, 110.0], [113.932999, 107.0], [134.046097, 357.0], [142.136902, 100.0], [153.722107, 117.0], [158.9245, 622.0], [177.857895, 93.0], [190.612396, 96.0], [199.314804, 104.0], [201.577194, 93.0], [208.797501, 126.0], [272.957001, 218.0], [279.281311, 112.0], [328.044495, 196.0], [381.089508, 205.0], [400.461609, 135.0], [404.226288, 107.0], [408.011292, 999.0], [426.022186, 300.0], [443.044586, 119.0], [461.054596, 501.0], [553.692017, 112.0], [718.311279, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 144.0476 Da; putative annotation: N/A; putative formula: C4H8N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.30.WWC6_neg:scan:2495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343066", "EXTRACTSCAN": "21527", "SCANS": "21527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-116r-1901000000-2069d7ea3ab7c82b48de"}, "peaks": [[73.029198, 116.0], [83.0131, 184.0], [85.029503, 143.0], [101.024696, 999.0], [107.0168, 80.0], [109.029701, 81.0], [113.024002, 298.0], [119.035103, 214.0], [124.016098, 90.0], [125.0243, 406.0], [126.026497, 162.0], [131.070297, 80.0], [137.023697, 120.0], [143.034698, 169.0], [161.046204, 378.0], [165.020294, 105.0], [167.036499, 97.0], [168.034103, 113.0], [179.035904, 201.0], [261.078094, 95.0], [266.095886, 80.0], [305.064087, 124.0], [306.07019, 176.0], [307.105011, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 104.0259 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343067", "EXTRACTSCAN": "21528", "SCANS": "21528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-6920000000-6cd2d1f5fbf89b0813cf"}, "peaks": [[52.871899, 44.0], [57.033798, 78.0], [59.013199, 80.0], [59.547798, 46.0], [67.315598, 43.0], [71.013397, 325.0], [75.008301, 321.0], [79.253098, 54.0], [81.544502, 46.0], [83.013298, 57.0], [84.021103, 62.0], [84.094101, 44.0], [85.029297, 97.0], [87.008797, 68.0], [92.068199, 82.0], [121.029503, 999.0], [121.0382, 57.0], [129.019302, 224.0], [130.2892, 51.0], [131.034302, 57.0], [137.025101, 91.0], [137.036194, 57.0], [150.032501, 62.0], [158.747696, 57.0], [177.040298, 326.0], [265.015808, 52.0], [299.076508, 504.0], [299.148407, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 256.0755 Da; putative annotation: N/A; putative formula: C15H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:1180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343068", "EXTRACTSCAN": "21529", "SCANS": "21529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-7790200000-61ace37ba0ca04039f52"}, "peaks": [[56.8186, 21.0], [59.014099, 851.0], [62.699799, 24.0], [67.459396, 18.0], [71.014198, 163.0], [73.0298, 581.0], [83.014099, 114.0], [85.029999, 24.0], [89.024597, 102.0], [101.024803, 550.0], [101.032898, 37.0], [113.025002, 124.0], [116.929497, 35.0], [119.035202, 56.0], [123.045601, 427.0], [131.035507, 52.0], [141.714493, 21.0], [143.035706, 47.0], [149.046707, 46.0], [161.046799, 117.0], [161.061096, 20.0], [165.020203, 52.0], [180.044006, 130.0], [194.059799, 41.0], [195.066895, 242.0], [207.066299, 48.0], [209.083099, 109.0], [210.054596, 60.0], [225.077896, 91.0], [227.072006, 218.0], [229.087997, 999.0], [251.094193, 34.0], [255.066895, 210.0], [273.078308, 529.0], [273.115997, 37.0], [347.174286, 43.0], [353.12439, 36.0], [372.124512, 24.0], [387.146301, 71.0], [389.184509, 32.0], [435.131714, 645.0], [435.211487, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 104.0629 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:HLB_RH2O_NEG_3:scan:1194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343069", "EXTRACTSCAN": "21530", "SCANS": "21530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9525000000-f3b5383365e0d0dd185d"}, "peaks": [[57.0336, 397.0], [59.013, 546.0], [72.991997, 315.0], [73.028503, 223.0], [80.964203, 361.0], [85.028801, 255.0], [87.007896, 533.0], [87.044296, 223.0], [97.0653, 244.0], [99.044197, 272.0], [111.044098, 269.0], [113.805199, 188.0], [121.064499, 205.0], [123.079697, 159.0], [137.061493, 176.0], [139.075607, 168.0], [150.031601, 164.0], [151.075699, 191.0], [175.076096, 185.0], [191.0737, 169.0], [191.107803, 168.0], [193.085999, 183.0], [242.901505, 177.0], [273.016693, 169.0], [297.135803, 265.0], [297.169312, 195.0], [299.02829, 188.0], [341.078796, 661.0], [341.12439, 999.0], [341.161591, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 112.0526 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F2_neg_1:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343070", "EXTRACTSCAN": "21531", "SCANS": "21531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9522000000-22d700bde56ec56649f1"}, "peaks": [[59.012798, 586.0], [71.012802, 438.0], [72.992104, 538.0], [73.028503, 802.0], [75.007599, 864.0], [85.028397, 680.0], [87.007797, 961.0], [89.023003, 313.0], [96.959, 432.0], [97.028503, 410.0], [99.007401, 323.0], [99.043999, 434.0], [101.023499, 707.0], [111.043999, 362.0], [113.023499, 385.0], [120.963402, 346.0], [123.043701, 309.0], [127.039299, 414.0], [129.018707, 434.0], [162.837799, 357.0], [162.892395, 407.0], [187.3694, 347.0], [217.098206, 302.0], [225.754593, 586.0], [233.066803, 278.0], [247.141006, 385.0], [277.131409, 290.0], [279.093109, 307.0], [323.092896, 999.0], [323.132294, 943.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 129.0578 Da; putative annotation: 6-Hydroxy-2-methylindole; putative formula: C9H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343071", "EXTRACTSCAN": "21532", "SCANS": "21532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5900000000-90e13d3eb2561d4b9b91"}, "peaks": [[57.033199, 25.0], [59.012501, 135.0], [71.012398, 84.0], [72.991699, 17.0], [73.027901, 18.0], [75.007301, 95.0], [85.028099, 163.0], [87.007301, 52.0], [89.023003, 47.0], [95.012497, 37.0], [99.007202, 88.0], [103.002296, 13.0], [111.008003, 12.0], [113.023003, 138.0], [115.002296, 28.0], [117.018097, 47.0], [118.064796, 13.0], [129.018005, 18.0], [131.036499, 25.0], [146.047897, 14.0], [146.059998, 999.0], [175.0233, 14.0], [322.093414, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 164.0621 Da; putative annotation: 3-(4-Fluorophenyl)butanoic acid; putative formula: C10H9FO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:7477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343072", "EXTRACTSCAN": "21533", "SCANS": "21533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0040-0897000000-41d6bbb4f50cebc6e1d4"}, "peaks": [[66.966301, 47.0], [121.027802, 43.0], [164.046707, 334.0], [179.063599, 52.0], [180.065994, 52.0], [181.074799, 999.0], [187.071198, 159.0], [191.031693, 27.0], [208.093704, 56.0], [211.147507, 28.0], [212.091003, 113.0], [225.053497, 58.0], [225.067795, 854.0], [226.061996, 87.0], [227.038605, 87.0], [227.085403, 44.0], [227.098206, 87.0], [229.087997, 58.0], [234.108505, 89.0], [237.111099, 89.0], [241.087402, 90.0], [269.081207, 63.0], [286.100403, 33.0], [301.096497, 134.0], [301.106506, 151.0], [315.138794, 34.0], [327.090912, 35.0], [343.12381, 107.0], [343.193115, 72.0], [345.163086, 251.0], [389.053009, 152.0], [389.126007, 114.0], [389.134705, 172.0], [389.169403, 229.0], [389.17691, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tagatose (delta mass: 130.0272 Da; putative annotation: D-(-)-Citramalic acid; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep1:scan:1692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343073", "EXTRACTSCAN": "21534", "SCANS": "21534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9511000000-a136517d4f35bb750ea9"}, "peaks": [[57.0345, 41.0], [59.013802, 175.0], [71.013901, 154.0], [72.993202, 127.0], [73.029503, 101.0], [75.008797, 90.0], [78.959198, 27.0], [83.014099, 51.0], [85.029602, 164.0], [87.008904, 999.0], [89.024597, 85.0], [96.960297, 95.0], [97.029701, 47.0], [99.009003, 57.0], [99.045303, 26.0], [101.024597, 135.0], [103.040298, 25.0], [109.029701, 41.0], [111.009003, 59.0], [111.045303, 42.0], [113.024597, 184.0], [115.003899, 27.0], [115.040199, 39.0], [117.019402, 30.0], [119.035004, 26.0], [125.024498, 28.0], [127.040298, 50.0], [129.019608, 281.0], [129.055801, 24.0], [131.0354, 44.0], [137.024796, 38.0], [139.040405, 38.0], [141.019501, 29.0], [143.035294, 87.0], [157.050903, 29.0], [163.061493, 91.0], [171.030304, 29.0], [177.076996, 34.0], [178.087708, 28.0], [207.051498, 27.0], [219.051498, 24.0], [221.093903, 41.0], [247.108994, 33.0], [263.11441, 65.0], [265.0849, 34.0], [265.1203, 62.0], [277.05661, 57.0], [309.081604, 124.0], [309.119507, 170.0], [309.149597, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 538.315 Da; putative annotation: N/A; putative formula: C22H46N6O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343074", "EXTRACTSCAN": "21535", "SCANS": "21535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7910026000-f9062a5d03df010d39e0"}, "peaks": [[55.053902, 115.0], [59.012402, 214.0], [68.873299, 267.0], [71.012497, 330.0], [73.027802, 178.0], [101.023003, 413.0], [113.022903, 135.0], [116.058502, 116.0], [116.6008, 114.0], [150.617493, 132.0], [161.044601, 350.0], [196.3228, 123.0], [230.337799, 170.0], [250.686096, 132.0], [361.875885, 132.0], [503.914001, 116.0], [507.297302, 241.0], [653.355225, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 206.0947 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343075", "EXTRACTSCAN": "21536", "SCANS": "21536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9800100000-6e7044e580921abebcbf"}, "peaks": [[57.033501, 224.0], [59.012699, 630.0], [71.012901, 420.0], [72.992203, 990.0], [73.028503, 999.0], [75.007599, 704.0], [81.033699, 227.0], [83.013199, 209.0], [83.049103, 283.0], [85.028603, 428.0], [87.007599, 596.0], [89.023499, 238.0], [95.049004, 346.0], [97.028603, 405.0], [99.007698, 419.0], [99.043999, 466.0], [101.023499, 444.0], [109.028702, 346.0], [109.064903, 214.0], [111.008202, 210.0], [111.044502, 421.0], [113.0233, 333.0], [115.039001, 250.0], [121.064598, 207.0], [123.043999, 348.0], [125.023499, 322.0], [125.060204, 284.0], [127.039299, 318.0], [135.044907, 187.0], [135.080994, 173.0], [137.060303, 261.0], [139.0392, 252.0], [141.054703, 202.0], [145.050598, 166.0], [149.060394, 227.0], [151.076996, 277.0], [153.055206, 181.0], [163.0755, 264.0], [165.055405, 230.0], [175.076096, 205.0], [177.091904, 193.0], [179.071396, 269.0], [193.086594, 215.0], [195.066895, 175.0], [205.086502, 237.0], [225.755203, 187.0], [225.777206, 247.0], [381.15741, 189.0], [417.134613, 609.0], [417.178406, 928.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 106.0418 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:10500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343076", "EXTRACTSCAN": "21537", "SCANS": "21537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0103-2920000000-e7e2ba8b50a5378878a1"}, "peaks": [[55.700802, 122.0], [56.0144, 122.0], [62.3265, 101.0], [62.4193, 119.0], [68.769096, 148.0], [70.433197, 128.0], [72.384399, 116.0], [83.049698, 142.0], [83.9879, 122.0], [85.719803, 128.0], [102.443398, 146.0], [104.232101, 137.0], [109.029404, 169.0], [117.997398, 118.0], [121.029701, 183.0], [123.045197, 268.0], [125.024803, 215.0], [130.799301, 114.0], [135.080994, 122.0], [138.032303, 239.0], [140.952499, 140.0], [150.032394, 156.0], [163.039902, 157.0], [165.055801, 475.0], [169.014297, 369.0], [174.956406, 421.0], [177.056396, 270.0], [178.0271, 283.0], [179.739105, 144.0], [193.050705, 999.0], [194.054001, 144.0], [196.929398, 135.0], [205.0867, 460.0], [209.962204, 140.0], [223.097794, 523.0], [265.579987, 142.0], [327.124115, 393.0], [328.12619, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 65.0204 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL27:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343077", "EXTRACTSCAN": "21538", "SCANS": "21538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4920000000-9275bce19680586c930f"}, "peaks": [[59.014599, 607.0], [60.0163, 53.0], [68.9981, 143.0], [82.0289, 233.0], [87.009804, 144.0], [96.0103, 253.0], [97.016296, 169.0], [97.041, 152.0], [98.023201, 136.0], [111.020599, 199.0], [125.035599, 96.0], [126.040398, 193.0], [135.058701, 120.0], [136.056107, 80.0], [137.035706, 302.0], [142.0672, 184.0], [153.067398, 999.0], [154.069107, 853.0], [156.080505, 86.0], [157.047897, 172.0], [183.058105, 139.0], [184.078995, 47.0], [185.037796, 47.0], [196.068802, 192.0], [196.083099, 144.0], [198.090393, 145.0], [214.084106, 101.0], [226.064896, 310.0], [226.090805, 258.0], [244.077103, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 236.0429 Da; putative annotation: N/A; putative formula: C12H13OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:3049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343078", "EXTRACTSCAN": "21539", "SCANS": "21539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ky0-4933000000-81eb3d628f0c02c272c1"}, "peaks": [[59.013, 341.0], [71.012802, 249.0], [89.023697, 888.0], [90.725998, 256.0], [99.057198, 225.0], [101.023598, 763.0], [112.441902, 220.0], [113.023804, 347.0], [125.023697, 267.0], [126.030701, 242.0], [127.0383, 290.0], [128.0345, 903.0], [135.675598, 256.0], [152.718796, 259.0], [167.148102, 232.0], [179.056, 227.0], [207.087204, 493.0], [221.491302, 486.0], [232.783401, 228.0], [239.094894, 269.0], [303.441986, 256.0], [369.140198, 999.0], [374.989807, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 400.1543 Da; putative annotation: N/A; putative formula: C16H20N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:8403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343079", "EXTRACTSCAN": "21540", "SCANS": "21540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9610100000-42c9192b28f48722d5af"}, "peaks": [[56.2551, 335.0], [59.012901, 971.0], [59.346401, 345.0], [71.012802, 999.0], [86.759598, 395.0], [89.023598, 527.0], [99.008202, 393.0], [101.0233, 897.0], [130.431, 387.0], [143.034103, 619.0], [161.045197, 596.0], [181.049805, 455.0], [221.065308, 435.0], [245.065399, 436.0], [417.161499, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 276.1232 Da; putative annotation: N/A; putative formula: C14H12N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343080", "EXTRACTSCAN": "21541", "SCANS": "21541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-3940000000-a02ae84d33a117f09fae"}, "peaks": [[53.957298, 92.0], [57.829201, 107.0], [59.012901, 191.0], [71.012703, 249.0], [80.191902, 93.0], [89.022903, 289.0], [101.0233, 133.0], [113.0233, 198.0], [116.927803, 168.0], [117.926903, 156.0], [128.034393, 999.0], [131.033798, 294.0], [145.060898, 129.0], [157.0504, 98.0], [179.055603, 244.0], [180.065994, 100.0], [191.055695, 313.0], [212.102707, 147.0], [221.063599, 262.0], [238.084396, 144.0], [239.067703, 335.0], [256.093994, 277.0], [264.0495, 116.0], [306.216888, 121.0], [323.097992, 157.0], [411.15741, 152.0], [437.173615, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 184.0385 Da; putative annotation: N/A; putative formula: C9H4N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_P:scan:615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343081", "EXTRACTSCAN": "21542", "SCANS": "21542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0902000000-3c7e6f8aafdd80442544"}, "peaks": [[59.012901, 23.0], [60.195099, 17.0], [71.013397, 29.0], [71.879097, 19.0], [73.940903, 19.0], [75.913002, 18.0], [79.956902, 28.0], [85.029602, 20.0], [87.008598, 27.0], [93.471603, 21.0], [97.029404, 25.0], [100.895103, 18.0], [108.035698, 24.0], [113.024498, 51.0], [116.0177, 39.0], [119.050201, 116.0], [124.007301, 680.0], [134.061295, 196.0], [136.666901, 22.0], [147.878204, 23.0], [159.066803, 26.0], [174.955994, 26.0], [178.050995, 999.0], [178.545395, 21.0], [179.054504, 89.0], [181.049301, 25.0], [201.112503, 28.0], [250.013107, 22.0], [297.996307, 71.0], [319.079712, 165.0], [357.164703, 23.0], [361.078186, 33.0], [362.091187, 310.0], [362.1297, 25.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 228.1727 Da; putative annotation: N/A; putative formula: C13H24O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:4894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343082", "EXTRACTSCAN": "21543", "SCANS": "21543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w91-5900000000-687d0071d4739a607701"}, "peaks": [[59.013802, 322.0], [68.455902, 130.0], [69.661301, 108.0], [71.013802, 344.0], [73.029602, 940.0], [73.4161, 101.0], [83.013901, 131.0], [91.8629, 124.0], [96.5504, 104.0], [97.029602, 372.0], [101.024399, 959.0], [108.181, 118.0], [113.024002, 580.0], [113.524399, 101.0], [115.040298, 473.0], [151.148895, 709.0], [161.045395, 302.0], [168.425903, 110.0], [171.013504, 111.0], [195.139099, 999.0], [287.091705, 139.0], [351.120789, 106.0], [389.15979, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 365.1406 Da; putative annotation: N/A; putative formula: C19H20N5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:6089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343083", "EXTRACTSCAN": "21544", "SCANS": "21544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-1951031000-99653ed29c7250294ab5"}, "peaks": [[55.018299, 62.0], [61.986099, 35.0], [71.011597, 62.0], [73.026001, 62.0], [83.013702, 62.0], [85.024597, 35.0], [89.026901, 35.0], [97.033401, 35.0], [101.021797, 97.0], [113.024696, 212.0], [119.035599, 62.0], [141.013794, 35.0], [142.046997, 265.0], [143.037003, 97.0], [161.044205, 292.0], [179.054703, 999.0], [191.018494, 97.0], [202.068497, 654.0], [220.083206, 35.0], [230.059494, 35.0], [244.035904, 35.0], [263.074188, 318.0], [268.971985, 35.0], [281.088409, 186.0], [290.084595, 35.0], [302.977905, 35.0], [303.925293, 62.0], [341.109314, 35.0], [363.081299, 35.0], [364.129089, 62.0], [382.1427, 248.0], [424.987305, 35.0], [478.002197, 35.0], [483.981598, 62.0], [494.960205, 35.0], [507.909912, 35.0], [508.24881, 35.0], [514.069824, 62.0], [526.014221, 159.0], [526.181824, 97.0], [544.202698, 124.0], [563.957825, 35.0], [580.961609, 62.0], [585.914307, 35.0], [586.200073, 230.0], [599.982483, 62.0], [628.203979, 230.0], [645.928894, 35.0], [646.218201, 35.0], [706.237305, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of M-HYDROXYHIPPURIC ACID (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_9NEG:scan:4352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343084", "EXTRACTSCAN": "21545", "SCANS": "21545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr6-2930000000-ba45aef73e636f6455f5"}, "peaks": [[93.035103, 713.0], [100.004402, 23.0], [118.030403, 28.0], [121.030197, 93.0], [137.025101, 13.0], [148.041504, 36.0], [149.049194, 146.0], [150.057098, 999.0], [172.0392, 87.0], [190.036804, 11.0], [194.047302, 742.0], [198.018799, 188.0], [216.017395, 47.0], [216.029297, 745.0], [223.841095, 56.0], [234.027695, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 14.9996 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:2581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343085", "EXTRACTSCAN": "21546", "SCANS": "21546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-0690000000-d55d4f1be2fa168d4e0f"}, "peaks": [[78.918999, 16.0], [152.885803, 10.0], [155.086395, 40.0], [155.107407, 10.0], [157.086807, 22.0], [166.992706, 11.0], [173.097504, 999.0], [202.078705, 705.0], [203.082794, 80.0], [216.989395, 135.0], [217.050705, 15.0], [217.087204, 394.0], [217.108307, 58.0], [217.123596, 107.0], [217.160095, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 54.0025 Da; putative annotation: N/A; putative formula: C3H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343086", "EXTRACTSCAN": "21547", "SCANS": "21547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ya-7912000000-94bb74d8b3759a2f6a04"}, "peaks": [[57.033501, 294.0], [59.012798, 999.0], [71.012802, 720.0], [72.992104, 670.0], [75.007698, 351.0], [78.957802, 238.0], [80.964203, 290.0], [83.049202, 235.0], [85.028503, 692.0], [87.007698, 843.0], [96.044701, 227.0], [96.959099, 547.0], [97.028503, 209.0], [99.0075, 349.0], [100.039398, 684.0], [101.023399, 364.0], [103.919098, 275.0], [108.044601, 219.0], [109.028503, 269.0], [111.007797, 441.0], [111.044197, 300.0], [112.039299, 445.0], [113.023499, 890.0], [116.927498, 315.0], [122.060097, 215.0], [123.044403, 257.0], [124.039597, 288.0], [125.023399, 235.0], [127.039101, 326.0], [129.018295, 352.0], [138.055206, 271.0], [140.034607, 226.0], [143.033997, 362.0], [149.060394, 202.0], [164.071304, 264.0], [175.112305, 370.0], [178.086899, 217.0], [201.090805, 203.0], [201.128098, 246.0], [203.107407, 232.0], [210.290894, 234.0], [219.1026, 215.0], [263.104614, 290.0], [303.505188, 200.0], [334.091705, 225.0], [394.079712, 254.0], [394.115387, 225.0], [395.064209, 363.0], [395.101501, 910.0], [395.136688, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 164.0593 Da; putative annotation: N/A; putative formula: C8H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:38_b2t3_Nrp:scan:1140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343087", "EXTRACTSCAN": "21548", "SCANS": "21548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-61bd737b009ef9d372c0"}, "peaks": [[95.341698, 10.0], [114.055199, 628.0], [118.040199, 25.0], [130.086395, 19.0], [132.055801, 10.0], [147.043106, 21.0], [160.050995, 144.0], [161.058807, 999.0], [162.066696, 689.0], [181.134598, 24.0], [183.150101, 38.0], [201.124298, 33.0], [202.127899, 32.0], [211.145599, 81.0], [264.12619, 12.0], [265.111389, 11.0], [282.136688, 226.0], [282.218201, 32.0], [326.207489, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 128.0052 Da; putative annotation: N/A; putative formula: C12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_Top10_NEG:scan:4249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343088", "EXTRACTSCAN": "21549", "SCANS": "21549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9500000000-82604fa4f178943304c8"}, "peaks": [[59.012402, 131.0], [59.012901, 240.0], [59.013302, 325.0], [59.013699, 253.0], [59.014198, 141.0], [71.012299, 241.0], [71.012901, 432.0], [71.013496, 585.0], [71.014, 472.0], [71.014603, 274.0], [71.015198, 92.0], [78.957802, 150.0], [78.958504, 259.0], [78.959099, 292.0], [78.959801, 194.0], [78.960503, 94.0], [85.029297, 81.0], [89.0224, 254.0], [89.023201, 579.0], [89.024002, 930.0], [89.024803, 999.0], [89.025597, 668.0], [89.026398, 339.0], [89.027199, 95.0], [96.968002, 83.0], [96.968903, 127.0], [96.969902, 142.0], [96.970802, 118.0], [101.022301, 119.0], [101.0233, 254.0], [101.0242, 397.0], [101.0252, 390.0], [101.026199, 238.0], [101.0271, 95.0], [113.0243, 85.0], [119.034798, 104.0], [119.036102, 106.0], [131.033203, 154.0], [131.034698, 233.0], [131.036102, 217.0], [131.037506, 107.0], [149.041107, 169.0], [149.042801, 384.0], [149.044495, 613.0], [149.046204, 626.0], [149.048004, 408.0], [149.049698, 199.0], [197.046295, 82.0], [239.0755, 78.0], [239.078995, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 454.2457 Da; putative annotation: N/A; putative formula: C20H35N6O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_3_NEG_C18:scan:8066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343089", "EXTRACTSCAN": "21550", "SCANS": "21550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9601421000-e9ec4c4d148866792af7"}, "peaks": [[52.626099, 202.0], [59.252998, 192.0], [71.013496, 178.0], [72.9925, 225.0], [75.008499, 430.0], [85.029198, 412.0], [97.982201, 195.0], [112.710098, 238.0], [113.024101, 598.0], [144.429703, 233.0], [189.646896, 221.0], [399.25, 224.0], [471.247009, 999.0], [513.252625, 269.0], [595.188721, 223.0], [647.282593, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 37.9731 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_T:scan:581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343090", "EXTRACTSCAN": "21551", "SCANS": "21551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-4eca9608aa7057ad88d1"}, "peaks": [[59.012901, 19.0], [70.083801, 18.0], [80.9711, 20.0], [82.609299, 18.0], [87.171501, 19.0], [96.959999, 46.0], [102.449501, 21.0], [102.600098, 20.0], [120.032799, 20.0], [125.873199, 41.0], [134.061096, 233.0], [135.045197, 186.0], [135.065094, 33.0], [137.023895, 44.0], [141.087097, 21.0], [152.996796, 33.0], [178.035095, 38.0], [178.050995, 999.0], [179.054306, 219.0], [180.056, 40.0], [209.425797, 21.0], [215.003296, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU100052 2,2',4,4'-Tetrahydroxybenzophenone|bis(2,4-dihydroxyphenyl)methanone (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343091", "EXTRACTSCAN": "21552", "SCANS": "21552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-0790000000-3d02975d7c7a747c1fea"}, "peaks": [[51.890598, 21.0], [58.801498, 22.0], [91.017601, 99.0], [91.985199, 31.0], [96.959198, 25.0], [97.987297, 25.0], [101.646896, 22.0], [109.028099, 635.0], [111.000099, 52.0], [111.007401, 672.0], [133.0336, 32.0], [135.007401, 146.0], [136.986801, 37.0], [143.070297, 32.0], [151.002808, 30.0], [153.018204, 779.0], [159.0439, 39.0], [161.023605, 121.0], [178.998093, 122.0], [185.059998, 120.0], [187.038895, 63.0], [199.133194, 57.0], [201.055496, 57.0], [211.039398, 488.0], [215.128494, 119.0], [227.023895, 146.0], [227.0401, 30.0], [229.050903, 165.0], [239.095505, 29.0], [243.123398, 553.0], [245.046005, 256.0], [255.029602, 253.0], [273.04071, 999.0], [273.084198, 51.0], [273.134094, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 860.4767 Da; putative annotation: N/A; putative formula: C56H64N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1039.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SEN12d:scan:8697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343092", "EXTRACTSCAN": "21553", "SCANS": "21553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3692100000-003af91b80f1abba0b55"}, "peaks": [[72.991501, 21.0], [73.027702, 86.0], [75.006897, 11.0], [83.0121, 54.0], [85.027802, 148.0], [87.007103, 79.0], [89.022697, 271.0], [92.189796, 23.0], [95.012199, 35.0], [97.027802, 51.0], [99.006897, 73.0], [101.022697, 567.0], [111.007698, 16.0], [113.022797, 294.0], [113.030899, 13.0], [119.033302, 114.0], [125.023003, 112.0], [129.018005, 16.0], [131.033997, 19.0], [133.049301, 13.0], [143.033295, 81.0], [149.0439, 12.0], [159.028503, 46.0], [161.044006, 268.0], [179.054306, 68.0], [217.070206, 13.0], [221.066101, 18.0], [235.081497, 150.0], [253.091095, 38.0], [263.077606, 22.0], [277.143097, 16.0], [277.16571, 999.0], [277.216095, 852.0], [287.077789, 22.0], [305.087494, 35.0], [319.177399, 40.0], [361.115387, 14.0], [397.134399, 564.0], [415.145203, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-2-ol (delta mass: 4.0159 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "148.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF73_NEG:scan:4799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343093", "EXTRACTSCAN": "21554", "SCANS": "21554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9500000000-ede89813fbfc53fd6c20"}, "peaks": [[50.372299, 203.0], [55.247002, 218.0], [64.746101, 195.0], [70.029099, 887.0], [70.913696, 194.0], [73.778603, 182.0], [120.065804, 999.0], [144.0401, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 130.0267 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:2058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343094", "EXTRACTSCAN": "21555", "SCANS": "21555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-4940000000-de211c34e42e5bc3d063"}, "peaks": [[55.0177, 54.0], [57.033298, 113.0], [59.012501, 60.0], [65.038399, 51.0], [67.0177, 47.0], [69.707298, 218.0], [79.017601, 71.0], [81.033302, 169.0], [82.028503, 136.0], [83.012604, 374.0], [85.028397, 69.0], [89.0233, 53.0], [93.033501, 344.0], [95.012398, 60.0], [96.778503, 75.0], [96.991699, 56.0], [97.028198, 52.0], [98.023598, 117.0], [107.049103, 48.0], [109.028198, 261.0], [111.0075, 144.0], [123.007698, 64.0], [124.015297, 62.0], [125.023003, 478.0], [136.039001, 115.0], [137.022903, 338.0], [151.003601, 65.0], [151.074905, 69.0], [153.018097, 999.0], [154.998505, 51.0], [155.033493, 76.0], [165.018204, 243.0], [167.033295, 91.0], [178.997299, 70.0], [181.013397, 391.0], [182.020493, 52.0], [183.0289, 77.0], [193.013397, 84.0], [195.028198, 50.0], [195.065598, 111.0], [199.024002, 77.0], [209.045197, 51.0], [211.024002, 92.0], [211.107895, 276.0], [239.019608, 170.0], [239.056305, 77.0], [265.118713, 97.0], [283.046509, 871.0], [283.079315, 57.0], [283.127808, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 148.058 Da; putative annotation: N/A; putative formula: C5H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:3123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343095", "EXTRACTSCAN": "21556", "SCANS": "21556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-2900000000-32f4be3b34c9c0f4cc42"}, "peaks": [[59.013901, 353.0], [68.991997, 14.0], [68.995796, 496.0], [71.013901, 99.0], [73.029602, 57.0], [83.013802, 15.0], [85.029602, 75.0], [87.008904, 29.0], [89.024498, 66.0], [91.055397, 32.0], [93.034599, 29.0], [95.050201, 22.0], [101.024597, 73.0], [103.0401, 43.0], [103.055397, 14.0], [105.034401, 30.0], [108.021599, 19.0], [112.985703, 243.0], [113.024803, 14.0], [117.034698, 13.0], [119.035004, 20.0], [119.050102, 37.0], [121.029198, 33.0], [122.037399, 117.0], [134.037399, 694.0], [135.045197, 151.0], [145.029602, 81.0], [146.037399, 999.0], [147.045303, 260.0], [149.060898, 480.0], [161.046204, 27.0], [161.060806, 232.0], [162.032806, 38.0], [163.0401, 47.0], [163.061096, 14.0], [164.033997, 15.0], [164.048004, 469.0], [167.071396, 264.0], [177.056, 22.0], [179.071594, 933.0], [180.066605, 24.0], [181.070404, 14.0], [195.066299, 17.0], [312.12149, 57.0], [313.130798, 278.0], [313.166412, 64.0], [445.209198, 107.0], [458.1604, 21.0], [461.180115, 16.0], [473.183807, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 240.0586 Da; putative annotation: N/A; putative formula: C8H17O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D001d0:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343096", "EXTRACTSCAN": "21557", "SCANS": "21557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-2779120000-9b2f066ba26936d8a818"}, "peaks": [[54.1968, 45.0], [56.0242, 45.0], [58.794998, 41.0], [59.012501, 98.0], [61.444901, 42.0], [64.828003, 47.0], [75.431396, 46.0], [89.161697, 49.0], [114.556602, 47.0], [135.043701, 101.0], [144.692307, 55.0], [174.955505, 398.0], [180.060303, 53.0], [195.065399, 395.0], [242.944504, 148.0], [269.081299, 87.0], [283.097687, 349.0], [284.104889, 359.0], [299.09259, 65.0], [329.098694, 54.0], [343.118713, 999.0], [344.124603, 95.0], [387.111603, 110.0], [419.112213, 61.0], [445.448792, 58.0], [466.506195, 58.0], [559.667175, 60.0], [583.181274, 93.0], [583.290283, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 568.5091 Da; putative annotation: N/A; putative formula: C34H69N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.555000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:3354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343097", "EXTRACTSCAN": "21558", "SCANS": "21558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il0-9730142100-091d76dc5f82b0475b93"}, "peaks": [[51.358398, 405.0], [59.012199, 625.0], [71.012398, 625.0], [71.232597, 489.0], [85.028, 566.0], [88.7061, 516.0], [93.372398, 497.0], [101.023003, 999.0], [113.022903, 892.0], [161.043701, 701.0], [198.352402, 589.0], [231.260803, 497.0], [256.795288, 516.0], [281.884399, 624.0], [401.109589, 782.0], [534.95752, 644.0], [563.826782, 604.0], [584.468079, 594.0], [643.906982, 627.0], [654.687073, 580.0], [705.058228, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 839.6845 Da; putative annotation: N/A; putative formula: C49H93NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1018.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:7654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343098", "EXTRACTSCAN": "21559", "SCANS": "21559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-3902001000-43c0003781f71b276785"}, "peaks": [[87.0075, 146.0], [89.023697, 999.0], [101.023499, 802.0], [113.023804, 859.0], [119.033997, 333.0], [143.034103, 253.0], [154.6436, 140.0], [161.045395, 230.0], [179.056396, 285.0], [243.216507, 130.0], [276.911102, 139.0], [305.042297, 832.0], [462.549286, 188.0], [648.631897, 373.0], [938.347778, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 84.0577 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:4066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343099", "EXTRACTSCAN": "21560", "SCANS": "21560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5290000000-226332e579bf49a5271d"}, "peaks": [[57.034199, 224.0], [57.034599, 265.0], [59.013199, 354.0], [59.013599, 534.0], [59.014, 526.0], [59.0145, 334.0], [66.791801, 292.0], [66.792297, 256.0], [71.013496, 240.0], [71.014099, 218.0], [73.028801, 243.0], [73.029404, 311.0], [73.029999, 240.0], [87.006897, 208.0], [87.007599, 394.0], [87.0084, 576.0], [87.009201, 524.0], [87.009903, 320.0], [101.0588, 233.0], [101.0597, 401.0], [101.060699, 528.0], [101.0616, 416.0], [101.062599, 242.0], [102.063301, 267.0], [102.064301, 287.0], [187.097794, 253.0], [215.090607, 289.0], [215.093597, 296.0], [217.081497, 220.0], [217.084503, 354.0], [217.087601, 377.0], [217.090607, 252.0], [260.120605, 246.0], [260.124512, 229.0], [260.148407, 227.0], [260.152405, 416.0], [260.156403, 600.0], [260.1604, 551.0], [260.164307, 344.0], [261.094086, 313.0], [261.098114, 409.0], [261.102112, 293.0], [261.130188, 253.0], [261.134186, 323.0], [261.138214, 253.0], [261.162201, 485.0], [261.166199, 811.0], [261.170197, 999.0], [261.174194, 747.0], [261.178192, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 444.141 Da; putative annotation: N/A; putative formula: C17H25N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087951:DOM_Interlab-LCMS_Lab1_A_Neg_MS2_rep3:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343100", "EXTRACTSCAN": "21561", "SCANS": "21561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-5921040000-b3e0cfc54f4afa2f73ed"}, "peaks": [[83.895203, 77.0], [87.007401, 190.0], [89.023102, 873.0], [101.023003, 806.0], [113.0233, 318.0], [119.033798, 183.0], [125.023201, 133.0], [143.033096, 143.0], [161.043793, 187.0], [179.054398, 249.0], [221.065308, 255.0], [253.090393, 199.0], [323.096008, 110.0], [397.130005, 165.0], [415.141296, 215.0], [542.166199, 92.0], [577.194092, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 352.1526 Da; putative annotation: N/A; putative formula: C21H25N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:4630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343101", "EXTRACTSCAN": "21562", "SCANS": "21562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9700320000-3d4683bbefa77c6aeed6"}, "peaks": [[55.017601, 65.0], [55.133499, 66.0], [59.012501, 85.0], [67.017502, 125.0], [68.996902, 169.0], [69.033096, 68.0], [69.953102, 314.0], [71.012398, 278.0], [72.991798, 999.0], [75.0075, 208.0], [81.033401, 82.0], [83.012299, 104.0], [83.048798, 78.0], [85.028198, 119.0], [87.007301, 114.0], [93.033401, 161.0], [95.012497, 402.0], [96.781197, 86.0], [97.028397, 98.0], [109.028198, 267.0], [111.007401, 204.0], [113.023399, 95.0], [114.035301, 68.0], [115.001999, 93.0], [121.028297, 105.0], [123.007202, 127.0], [125.022797, 189.0], [127.002403, 84.0], [135.080795, 66.0], [137.022705, 262.0], [141.714294, 69.0], [142.997604, 73.0], [145.012405, 68.0], [151.002304, 383.0], [153.019104, 325.0], [165.018005, 116.0], [165.617294, 68.0], [175.039307, 105.0], [181.014008, 110.0], [206.586807, 66.0], [208.149597, 70.0], [210.014603, 69.0], [274.510803, 73.0], [351.162598, 85.0], [459.164886, 432.0], [466.487091, 70.0], [475.149414, 69.0], [487.160095, 725.0], [505.168793, 797.0], [505.272491, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 242.0493 Da; putative annotation: N/A; putative formula: C6H15N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:3058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343102", "EXTRACTSCAN": "21563", "SCANS": "21563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0921000000-e177e1c1fa92a0a9db22"}, "peaks": [[52.492599, 28.0], [56.133598, 29.0], [60.158798, 34.0], [85.027901, 59.0], [117.033401, 61.0], [134.036194, 745.0], [149.059692, 119.0], [173.044907, 92.0], [190.638504, 38.0], [191.054901, 47.0], [193.049896, 999.0], [200.008698, 153.0], [215.031998, 118.0], [216.238693, 38.0], [250.676498, 40.0], [259.031097, 96.0], [268.047913, 37.0], [367.102112, 68.0], [374.061707, 42.0], [389.084412, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1726059 - 40.0 eV (delta mass: 182.0576 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343103", "EXTRACTSCAN": "21564", "SCANS": "21564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-9813000000-77f67733c1005494846d"}, "peaks": [[57.182598, 155.0], [57.810001, 137.0], [59.012501, 708.0], [69.3638, 299.0], [69.367699, 917.0], [69.547096, 145.0], [71.012398, 258.0], [75.007202, 220.0], [85.028297, 153.0], [96.776703, 254.0], [96.781898, 170.0], [109.063904, 181.0], [111.080101, 271.0], [129.017899, 178.0], [153.018295, 230.0], [165.526703, 140.0], [171.065399, 180.0], [187.605896, 128.0], [195.050003, 999.0], [197.0811, 288.0], [199.059998, 536.0], [212.710403, 144.0], [214.321396, 178.0], [229.966202, 161.0], [324.811096, 152.0], [333.118988, 314.0], [377.108093, 417.0], [377.146912, 615.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 228.0746 Da; putative annotation: N/A; putative formula: C9H12N2O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343104", "EXTRACTSCAN": "21565", "SCANS": "21565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-bf4c673a05d1ae580272"}, "peaks": [[121.029503, 61.0], [138.031998, 16.0], [153.055801, 118.0], [182.022003, 88.0], [197.045502, 999.0], [227.067001, 31.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040\"\" (delta mass: 324.1065 Da; putative annotation: N/A; putative formula: C13H24O5S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343105", "EXTRACTSCAN": "21566", "SCANS": "21566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-e3f0463262b33ec429e9"}, "peaks": [[59.018002, 223.0], [89.025101, 137.0], [125.021202, 41.0], [132.044601, 167.0], [144.041, 349.0], [146.046707, 132.0], [146.060501, 701.0], [160.034302, 230.0], [162.058197, 46.0], [172.044098, 382.0], [188.034103, 150.0], [190.050293, 999.0], [192.998596, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 260.0835 Da; putative annotation: N/A; putative formula: C18H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_G6:scan:929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343106", "EXTRACTSCAN": "21567", "SCANS": "21567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7968300000-859e46bf7ee1f8c2135b"}, "peaks": [[59.013199, 170.0], [67.295799, 43.0], [69.034103, 68.0], [71.013199, 170.0], [73.028801, 66.0], [81.034103, 180.0], [85.0289, 53.0], [87.008797, 50.0], [89.024101, 185.0], [97.029198, 237.0], [99.008301, 93.0], [99.044998, 169.0], [101.0242, 129.0], [102.691704, 63.0], [111.008598, 58.0], [111.081299, 140.0], [113.024498, 121.0], [119.034698, 62.0], [125.096703, 83.0], [160.047806, 48.0], [173.082504, 86.0], [178.933899, 51.0], [179.107605, 67.0], [181.682907, 53.0], [183.103104, 94.0], [187.097305, 54.0], [197.060501, 82.0], [197.1185, 156.0], [199.076508, 353.0], [211.076508, 999.0], [213.092606, 64.0], [291.102112, 101.0], [309.113312, 861.0], [311.129395, 577.0], [336.558594, 54.0], [365.867188, 70.0], [471.164886, 463.0], [471.223999, 133.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 534.3044 Da; putative annotation: N/A; putative formula: C31H44N4P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A3_Peach_Peach1_170406043909:scan:2431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343107", "EXTRACTSCAN": "21568", "SCANS": "21568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9710000000-02531be6ef54000fe96e"}, "peaks": [[59.013401, 999.0], [61.987598, 25.0], [68.995003, 55.0], [69.034203, 52.0], [71.013397, 320.0], [72.992599, 26.0], [73.025101, 32.0], [73.028801, 664.0], [73.032799, 53.0], [75.502602, 29.0], [83.013901, 193.0], [85.028999, 109.0], [93.686996, 25.0], [101.0187, 33.0], [101.024696, 648.0], [111.081802, 27.0], [112.986, 136.0], [113.0252, 221.0], [125.024399, 297.0], [125.097397, 137.0], [131.035294, 40.0], [143.035202, 213.0], [143.353897, 30.0], [155.0345, 103.0], [159.104401, 36.0], [160.281693, 30.0], [187.098297, 120.0], [203.055801, 179.0], [209.081894, 111.0], [213.1138, 27.0], [242.675903, 31.0], [262.478607, 27.0], [265.148987, 55.0], [376.252991, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 130.0648 Da; putative annotation: Mevalonic acid; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:1179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343108", "EXTRACTSCAN": "21569", "SCANS": "21569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-7910000000-e8ab77360275d66f9e85"}, "peaks": [[44.999802, 59.0], [55.018002, 59.0], [59.0117, 999.0], [61.989101, 59.0], [71.012604, 178.0], [73.026901, 118.0], [75.008598, 59.0], [85.0243, 296.0], [87.0448, 516.0], [89.019997, 237.0], [90.977203, 59.0], [93.034302, 51.0], [94.724098, 51.0], [95.013, 118.0], [96.958504, 178.0], [99.0439, 59.0], [100.070396, 51.0], [101.055496, 237.0], [102.998802, 51.0], [106.039001, 59.0], [111.019501, 59.0], [113.021599, 761.0], [119.037003, 59.0], [121.043297, 59.0], [122.031799, 59.0], [125.022903, 118.0], [129.052597, 433.0], [134.8918, 59.0], [151.113205, 118.0], [152.083893, 59.0], [161.103104, 178.0], [162.100006, 59.0], [171.107407, 59.0], [179.107407, 759.0], [180.0811, 118.0], [189.015396, 59.0], [190.095093, 59.0], [193.169006, 59.0], [204.983795, 59.0], [209.147705, 59.0], [213.191299, 59.0], [223.091705, 59.0], [224.100403, 59.0], [224.999695, 59.0], [227.203705, 59.0], [228.209, 51.0], [228.489304, 51.0], [228.963303, 51.0], [309.018707, 59.0], [309.174286, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 365.1382 Da; putative annotation: N-Acetyl-D-lactosamine; putative formula: C14H23NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:6265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343109", "EXTRACTSCAN": "21570", "SCANS": "21570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1932132000-892086546f6929eae0b0"}, "peaks": [[61.9883, 61.0], [73.027199, 61.0], [89.020302, 212.0], [101.018997, 212.0], [113.021797, 394.0], [141.007095, 61.0], [142.057098, 106.0], [143.028595, 61.0], [161.044205, 863.0], [179.056595, 999.0], [191.018494, 61.0], [202.070496, 166.0], [263.071899, 727.0], [281.090698, 212.0], [303.935089, 61.0], [313.988708, 61.0], [330.984802, 61.0], [349.121613, 45.0], [358.013702, 45.0], [364.107605, 106.0], [368.122314, 45.0], [375.945312, 45.0], [382.139893, 272.0], [424.135803, 61.0], [464.899292, 61.0], [483.032715, 106.0], [496.130096, 61.0], [496.847198, 61.0], [514.063171, 106.0], [526.013977, 166.0], [526.1203, 61.0], [544.192627, 106.0], [563.964294, 61.0], [567.91272, 61.0], [568.931274, 61.0], [580.968079, 106.0], [586.196411, 106.0], [586.373413, 61.0], [588.92511, 61.0], [599.968506, 61.0], [602.898071, 61.0], [608.144226, 61.0], [609.933899, 61.0], [628.207275, 348.0], [645.889282, 61.0], [645.996521, 61.0], [646.221497, 61.0], [670.859924, 61.0], [705.975586, 61.0], [706.237, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 132.0534 Da; putative annotation: N/A; putative formula: C4H8N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine19_Top10_NEG:scan:4153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343110", "EXTRACTSCAN": "21571", "SCANS": "21571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9600000000-1a85b0aa1faf3653c43d"}, "peaks": [[58.005299, 282.0], [58.005699, 261.0], [59.012901, 301.0], [59.013302, 355.0], [59.013802, 249.0], [71.012497, 369.0], [71.013, 637.0], [71.013603, 832.0], [71.014198, 648.0], [71.014702, 371.0], [72.992104, 227.0], [72.992699, 338.0], [72.993301, 304.0], [78.957298, 218.0], [78.958, 436.0], [78.958702, 669.0], [78.959297, 664.0], [78.959999, 420.0], [83.023903, 271.0], [83.024597, 458.0], [83.025299, 564.0], [83.026001, 412.0], [83.026703, 224.0], [84.008102, 301.0], [84.008797, 467.0], [84.009598, 449.0], [84.0103, 277.0], [89.0233, 232.0], [89.024101, 372.0], [89.024902, 393.0], [89.025703, 258.0], [96.969002, 309.0], [96.969902, 334.0], [96.970802, 214.0], [101.022301, 296.0], [101.023201, 622.0], [101.0242, 973.0], [101.025101, 977.0], [101.0261, 604.0], [101.0271, 272.0], [101.033501, 379.0], [101.0345, 706.0], [101.0354, 999.0], [101.0364, 843.0], [101.037399, 504.0], [119.0327, 204.0], [119.033897, 372.0], [119.035103, 510.0], [119.036301, 419.0], [119.037598, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 56.0263 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_37_Top10_NEG:scan:4132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343111", "EXTRACTSCAN": "21572", "SCANS": "21572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9840000000-6cb420f9e8397154ef3d"}, "peaks": [[57.033901, 108.0], [59.012402, 203.0], [59.012901, 382.0], [59.013302, 535.0], [59.013699, 440.0], [59.014099, 248.0], [71.012299, 145.0], [71.012901, 330.0], [71.013496, 462.0], [71.014, 384.0], [71.014603, 218.0], [71.049202, 121.0], [71.049797, 178.0], [71.0504, 183.0], [71.050903, 132.0], [73.028099, 156.0], [73.028702, 240.0], [73.029297, 378.0], [73.0299, 210.0], [73.030502, 115.0], [83.050102, 111.0], [85.028503, 192.0], [85.029297, 399.0], [85.029999, 385.0], [85.0308, 196.0], [87.0084, 127.0], [87.009201, 126.0], [109.199303, 104.0], [115.038101, 122.0], [115.0392, 201.0], [115.040398, 224.0], [115.041603, 178.0], [145.047806, 360.0], [145.0495, 642.0], [145.051102, 829.0], [145.052795, 609.0], [145.054398, 323.0], [173.771194, 109.0], [187.054993, 153.0], [187.057495, 355.0], [187.059906, 568.0], [187.062302, 631.0], [187.064697, 438.0], [187.0672, 231.0], [205.065796, 341.0], [205.068604, 682.0], [205.071396, 999.0], [205.074203, 870.0], [205.076996, 519.0], [205.079803, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 126.0683 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343112", "EXTRACTSCAN": "21573", "SCANS": "21573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-4913000000-e4bbc9754b9920239e62"}, "peaks": [[57.034302, 23.0], [59.013599, 261.0], [68.997597, 22.0], [71.013702, 135.0], [71.130203, 20.0], [72.992798, 61.0], [73.028999, 19.0], [75.008499, 146.0], [79.957199, 36.0], [80.964897, 72.0], [82.4132, 20.0], [85.029404, 407.0], [87.008698, 103.0], [89.024399, 101.0], [95.014, 113.0], [99.008797, 194.0], [103.003403, 135.0], [111.081497, 240.0], [113.016197, 31.0], [113.024399, 999.0], [115.003601, 76.0], [117.018898, 121.0], [119.050102, 26.0], [120.053902, 21.0], [124.007698, 44.0], [125.0243, 56.0], [125.060699, 312.0], [127.0513, 38.0], [128.036194, 22.0], [129.018906, 129.0], [145.061996, 207.0], [148.0495, 22.0], [149.061096, 99.0], [149.080307, 113.0], [157.014603, 43.0], [175.024704, 137.0], [175.040298, 72.0], [176.072006, 91.0], [177.056503, 63.0], [177.074905, 436.0], [193.035507, 65.0], [202.899094, 23.0], [221.045502, 108.0], [221.065201, 408.0], [257.03299, 92.0], [283.13031, 94.0], [301.023712, 474.0], [301.058105, 67.0], [301.093414, 358.0], [301.139587, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309358 Coumaroyl Hexoside (isomer of 690, 692) (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_63LM_BESC-845-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run93:scan:3701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343113", "EXTRACTSCAN": "21574", "SCANS": "21574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0904000000-1fa59f17bb7064c3122a"}, "peaks": [[94.010597, 10.0], [119.042198, 13.0], [119.050201, 210.0], [145.029007, 45.0], [149.0457, 17.0], [163.0401, 999.0], [205.051102, 15.0], [325.092804, 658.0], [387.166595, 24.0], [389.179688, 17.0], [423.553802, 10.0], [471.968903, 11.0], [487.138885, 45.0], [487.253815, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 315.0721 Da; putative annotation: N/A; putative formula: C9H18NO9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343114", "EXTRACTSCAN": "21575", "SCANS": "21575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090020000-cc300af86be5bda3d5d1"}, "peaks": [[76.673103, 12.0], [80.965599, 11.0], [83.658997, 13.0], [102.7798, 13.0], [103.254898, 14.0], [152.540298, 16.0], [202.078705, 999.0], [203.082001, 108.0], [225.007401, 29.0], [300.855194, 14.0], [307.921112, 12.0], [471.156891, 21.0], [499.151611, 37.0], [517.161194, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 158.0692 Da; putative annotation: N/A; putative formula: C6H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200518_neg_2:scan:693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343115", "EXTRACTSCAN": "21576", "SCANS": "21576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-0940000000-4980a156b66d3dd30cda"}, "peaks": [[83.023598, 12.0], [85.039398, 19.0], [88.038902, 195.0], [91.053802, 14.0], [101.070702, 17.0], [111.0186, 51.0], [112.050201, 106.0], [113.034203, 89.0], [127.050003, 13.0], [130.060806, 999.0], [144.076706, 109.0], [147.0439, 133.0], [156.076797, 33.0], [164.070602, 620.0], [177.102493, 54.0], [203.081802, 72.0], [221.092697, 10.0], [231.113297, 17.0], [234.126694, 32.0], [248.139801, 17.0], [278.11441, 771.0], [292.130188, 283.0], [322.096893, 35.0], [322.139587, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 111.0318 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343116", "EXTRACTSCAN": "21577", "SCANS": "21577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-8690100000-83710bfd0e7f3948c0ff"}, "peaks": [[59.012402, 104.0], [63.611198, 62.0], [69.033203, 187.0], [69.1325, 126.0], [69.136497, 565.0], [82.220703, 75.0], [84.044197, 230.0], [86.915802, 62.0], [96.0439, 97.0], [96.782097, 129.0], [97.028, 159.0], [99.9244, 110.0], [125.022499, 106.0], [126.054497, 137.0], [128.034103, 321.0], [134.407394, 71.0], [140.070007, 93.0], [168.065506, 612.0], [192.064804, 222.0], [200.055496, 124.0], [212.055893, 438.0], [236.054993, 197.0], [254.066193, 361.0], [272.076904, 999.0], [452.142303, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 922.5247 Da; putative annotation: N/A; putative formula: C57H70N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1101.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8421:scan:461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343117", "EXTRACTSCAN": "21578", "SCANS": "21578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-8921000100-256d89f697776a8397e4"}, "peaks": [[83.011101, 114.0], [85.029297, 126.0], [89.023201, 295.0], [95.011703, 88.0], [101.021896, 137.0], [113.023102, 321.0], [115.040298, 41.0], [119.031898, 105.0], [123.0047, 35.0], [123.050201, 33.0], [125.020401, 134.0], [127.0401, 34.0], [131.032303, 340.0], [143.032394, 220.0], [145.048096, 133.0], [159.017105, 49.0], [161.043793, 281.0], [162.039902, 54.0], [178.8517, 45.0], [179.051605, 171.0], [191.052505, 81.0], [203.060501, 68.0], [221.061401, 198.0], [233.061707, 60.0], [237.057205, 33.0], [263.076813, 240.0], [293.076202, 29.0], [293.377808, 32.0], [302.976593, 38.0], [323.097595, 145.0], [324.112, 34.0], [338.955109, 37.0], [420.987915, 32.0], [496.361115, 40.0], [523.958008, 38.0], [575.978088, 52.0], [655.37738, 29.0], [731.437317, 231.0], [732.472778, 87.0], [761.419617, 38.0], [876.517822, 45.0], [891.870789, 30.0], [909.481079, 56.0], [915.287292, 34.0], [923.5, 46.0], [1055.54248, 999.0], [1055.948608, 30.0], [1056.335815, 30.0], [1056.553101, 424.0], [1057.559692, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1126.6012 Da; putative annotation: N/A; putative formula: C52H86N8O19)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1287.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_GE11_01_8234:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343118", "EXTRACTSCAN": "21579", "SCANS": "21579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ea-5920000001-10aefe37cd0e084baf7f"}, "peaks": [[73.030602, 134.0], [83.052299, 131.0], [89.026199, 101.0], [95.015602, 161.0], [99.043602, 835.0], [101.020897, 609.0], [109.029999, 80.0], [113.022903, 438.0], [127.039703, 132.0], [130.781204, 86.0], [143.035095, 81.0], [151.037903, 75.0], [159.039505, 175.0], [161.046494, 999.0], [162.045197, 64.0], [177.054703, 72.0], [205.039093, 92.0], [221.083099, 90.0], [231.005203, 88.0], [433.168915, 87.0], [508.229401, 57.0], [611.278992, 106.0], [695.316223, 111.0], [721.355713, 69.0], [902.531128, 98.0], [919.469971, 59.0], [937.483887, 102.0], [937.541504, 104.0], [939.525574, 108.0], [979.553528, 53.0], [1019.538818, 78.0], [1046.575806, 66.0], [1080.053711, 104.0], [1081.545776, 430.0], [1082.560425, 265.0], [1099.566162, 278.0], [1100.563232, 99.0], [1117.58313, 70.0], [1123.578491, 69.0], [1140.04541, 85.0], [1141.54895, 167.0], [1143.550171, 69.0], [1145.644775, 72.0], [1159.573608, 199.0], [1181.530396, 71.0], [1181.61438, 436.0], [1241.63501, 626.0], [1242.644165, 148.0], [1242.71521, 135.0], [1243.670654, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 364.0924 Da; putative annotation: N/A; putative formula: C14H21O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343119", "EXTRACTSCAN": "21580", "SCANS": "21580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5351090000-0a32784b4f2cb6dd7c25"}, "peaks": [[59.0131, 214.0], [68.994904, 48.0], [71.013, 222.0], [85.028801, 51.0], [89.024101, 57.0], [97.029404, 39.0], [101.024399, 63.0], [112.985397, 102.0], [113.024597, 39.0], [115.039803, 89.0], [119.034798, 13.0], [125.0242, 15.0], [167.035095, 67.0], [199.077499, 51.0], [211.076706, 207.0], [212.084396, 44.0], [213.092606, 75.0], [237.993195, 10.0], [241.087296, 128.0], [244.076401, 14.0], [251.107803, 11.0], [267.104797, 18.0], [271.098389, 126.0], [309.110504, 11.0], [327.123993, 121.0], [345.138397, 30.0], [367.118011, 34.0], [461.12619, 12.0], [507.189209, 999.0], [529.169312, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 102.0318 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097055_n:scan:123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343120", "EXTRACTSCAN": "21581", "SCANS": "21581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-9611000000-18431e19041ac1e15a90"}, "peaks": [[57.033001, 93.0], [59.012402, 438.0], [69.032997, 43.0], [71.012398, 359.0], [72.991699, 293.0], [73.028099, 290.0], [75.007401, 342.0], [78.957397, 203.0], [85.028099, 526.0], [87.007401, 320.0], [89.023102, 280.0], [92.533203, 46.0], [96.958603, 999.0], [96.968201, 60.0], [97.028099, 73.0], [99.007401, 232.0], [101.023003, 341.0], [103.038597, 114.0], [105.018097, 84.0], [111.007202, 65.0], [113.023102, 401.0], [119.033302, 121.0], [125.022903, 57.0], [127.002502, 77.0], [129.018097, 495.0], [131.033401, 286.0], [136.938507, 52.0], [139.002808, 42.0], [141.018005, 110.0], [143.033997, 49.0], [147.028702, 473.0], [152.916199, 164.0], [157.013199, 116.0], [159.028595, 116.0], [171.028503, 52.0], [175.023804, 136.0], [179.055298, 46.0], [192.9272, 56.0], [193.050095, 63.0], [194.927399, 53.0], [207.051102, 357.0], [216.907303, 45.0], [221.045197, 77.0], [222.931793, 82.0], [240.933502, 52.0], [254.867905, 99.0], [291.07309, 71.0], [327.036102, 93.0], [327.09671, 614.0], [327.183289, 102.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 256.0583 Da; putative annotation: N/A; putative formula: C11H12O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343121", "EXTRACTSCAN": "21582", "SCANS": "21582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pk-1901000000-897fed2161107f0a2fb3"}, "peaks": [[55.017601, 25.0], [59.012501, 44.0], [71.012497, 189.0], [72.991898, 18.0], [73.028099, 28.0], [83.012497, 61.0], [85.028099, 31.0], [87.007401, 56.0], [89.023003, 33.0], [95.012497, 18.0], [96.9916, 20.0], [99.007301, 24.0], [101.023102, 81.0], [109.028297, 27.0], [111.007401, 533.0], [113.023003, 74.0], [121.028198, 133.0], [123.0075, 55.0], [125.023102, 20.0], [127.002197, 34.0], [135.044006, 20.0], [136.987106, 27.0], [137.023193, 150.0], [137.994705, 21.0], [138.031006, 56.0], [139.002396, 58.0], [139.0392, 22.0], [153.018402, 69.0], [153.054596, 293.0], [154.025894, 17.0], [155.034195, 21.0], [165.018402, 17.0], [166.997498, 103.0], [179.033707, 18.0], [181.013199, 207.0], [182.021103, 384.0], [183.029007, 143.0], [195.028702, 17.0], [196.036804, 55.0], [197.044601, 999.0], [198.047607, 21.0], [211.060806, 45.0], [225.039505, 32.0], [229.0616, 22.0], [251.055603, 61.0], [311.040497, 39.0], [326.063812, 154.0], [341.087311, 263.0], [438.079315, 46.0], [453.102386, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 279.0036 Da; putative annotation: N/A; putative formula: C13H5N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:7676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343122", "EXTRACTSCAN": "21583", "SCANS": "21583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc1-3952000000-e1ca4bec29315644a8f0"}, "peaks": [[59.013, 373.0], [71.0131, 335.0], [73.028801, 102.0], [75.008202, 62.0], [85.028999, 122.0], [89.023903, 424.0], [91.914101, 61.0], [95.013496, 141.0], [99.008499, 63.0], [101.024101, 486.0], [107.013603, 60.0], [111.008499, 75.0], [113.0243, 307.0], [119.035004, 161.0], [123.008598, 288.0], [125.0242, 499.0], [126.027603, 47.0], [131.034897, 557.0], [139.003403, 84.0], [161.045197, 197.0], [165.019302, 52.0], [166.998306, 88.0], [169.014099, 999.0], [170.0177, 81.0], [179.056107, 72.0], [201.113495, 49.0], [203.107803, 207.0], [204.006699, 47.0], [208.002106, 56.0], [209.009094, 134.0], [217.014893, 85.0], [249.040298, 73.0], [249.134201, 921.0], [250.137802, 264.0], [274.011597, 73.0], [275.019287, 306.0], [275.991089, 61.0], [276.023102, 66.0], [291.014404, 100.0], [300.998993, 501.0], [302.002686, 93.0], [336.030701, 147.0], [374.029114, 57.0], [381.177094, 104.0], [390.04129, 136.0], [391.028687, 54.0], [396.022614, 53.0], [412.035309, 203.0], [412.537292, 79.0], [428.047211, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 544.4895 Da; putative annotation: N/A; putative formula: C37H60N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.512000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2hi_neg:scan:9957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343123", "EXTRACTSCAN": "21584", "SCANS": "21584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9010001000-94101f5a620ecc45cf8e"}, "peaks": [[61.278, 126.0], [75.8041, 137.0], [78.957603, 598.0], [86.112999, 195.0], [88.405197, 167.0], [92.2174, 999.0], [94.763496, 131.0], [96.967796, 197.0], [163.617294, 154.0], [206.0755, 159.0], [241.009094, 299.0], [563.482178, 214.0], [641.466919, 201.0], [647.333008, 162.0], [683.467773, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 104.0628 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ118_neg_1:scan:1303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343124", "EXTRACTSCAN": "21585", "SCANS": "21585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9810200000-11ca6fc42b591061549c"}, "peaks": [[57.033501, 405.0], [59.012901, 668.0], [69.033501, 195.0], [71.012901, 295.0], [72.992104, 632.0], [73.028397, 338.0], [75.007896, 256.0], [79.9561, 218.0], [80.964104, 423.0], [83.049202, 179.0], [85.028297, 415.0], [87.007599, 504.0], [87.043999, 183.0], [96.959, 245.0], [97.028297, 237.0], [97.064796, 244.0], [99.007599, 367.0], [99.044197, 368.0], [101.0233, 212.0], [107.049004, 184.0], [111.044098, 269.0], [111.080498, 189.0], [113.023499, 250.0], [115.038803, 285.0], [121.064697, 242.0], [123.0438, 346.0], [123.080597, 266.0], [125.022903, 249.0], [125.059799, 377.0], [135.080597, 301.0], [137.059998, 275.0], [137.096207, 200.0], [139.039001, 222.0], [139.0755, 254.0], [151.076096, 209.0], [163.075104, 166.0], [163.112, 176.0], [165.055298, 219.0], [165.091095, 196.0], [167.070694, 240.0], [175.112595, 175.0], [217.123306, 172.0], [218.189102, 999.0], [303.154205, 238.0], [367.134399, 182.0], [411.127014, 232.0], [429.132996, 174.0], [455.142303, 175.0], [473.1073, 658.0], [473.164001, 643.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 194.0948 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N11_neg_2:scan:1201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343125", "EXTRACTSCAN": "21586", "SCANS": "21586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9502000000-bde303e18f4b164769ae"}, "peaks": [[57.0336, 332.0], [59.012901, 707.0], [69.033699, 235.0], [71.012703, 366.0], [71.049004, 235.0], [72.991997, 391.0], [73.028503, 451.0], [75.007698, 338.0], [78.917999, 949.0], [79.956299, 358.0], [80.915901, 999.0], [80.964302, 755.0], [83.049301, 254.0], [85.028297, 652.0], [87.008003, 740.0], [87.044197, 365.0], [89.023399, 240.0], [96.959198, 445.0], [97.028603, 345.0], [99.007896, 235.0], [99.044098, 496.0], [101.023201, 263.0], [109.028702, 198.0], [109.064697, 242.0], [111.044098, 475.0], [113.023201, 229.0], [113.059799, 331.0], [117.018501, 181.0], [123.044197, 419.0], [123.081001, 222.0], [125.060097, 332.0], [127.0392, 269.0], [135.043304, 192.0], [135.080994, 219.0], [137.059998, 426.0], [139.039001, 303.0], [139.076096, 282.0], [141.054901, 228.0], [151.076096, 276.0], [153.054504, 243.0], [163.076904, 191.0], [175.076294, 195.0], [177.091507, 327.0], [181.087097, 186.0], [193.086304, 218.0], [225.012497, 200.0], [305.102386, 184.0], [339.145386, 315.0], [385.100311, 866.0], [385.152893, 930.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 206.1677 Da; putative annotation: N/A; putative formula: C14H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343126", "EXTRACTSCAN": "21587", "SCANS": "21587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6694000000-93d7ba257f2a1642c0b6"}, "peaks": [[71.012299, 99.0], [73.027901, 27.0], [75.007202, 99.0], [85.027901, 222.0], [87.007202, 47.0], [89.022903, 43.0], [93.032997, 30.0], [95.012299, 91.0], [96.958603, 43.0], [99.007401, 89.0], [103.0019, 30.0], [110.039902, 22.0], [111.007401, 69.0], [113.022903, 376.0], [117.017799, 63.0], [118.698402, 26.0], [137.022598, 30.0], [175.023804, 114.0], [205.158905, 999.0], [205.178299, 53.0], [293.185486, 28.0], [328.479095, 27.0], [380.979095, 41.0], [381.191498, 494.0], [381.230408, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 81.9121 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ100:scan:23463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343127", "EXTRACTSCAN": "21588", "SCANS": "21588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-a02b7cd4a83a472b0be4"}, "peaks": [[64.954102, 243.0], [64.954697, 304.0], [64.955299, 332.0], [64.955902, 295.0], [64.956596, 190.0], [115.918602, 135.0], [115.920097, 282.0], [115.9216, 360.0], [115.923103, 314.0], [115.924599, 185.0], [150.024399, 152.0], [150.026703, 292.0], [150.0289, 378.0], [150.031097, 354.0], [150.033295, 232.0], [175.936905, 158.0], [175.939697, 340.0], [175.942505, 440.0], [175.945297, 392.0], [175.948105, 240.0], [187.932098, 107.0], [187.935196, 292.0], [187.938293, 681.0], [187.941406, 999.0], [187.944504, 871.0], [187.947601, 390.0], [187.950699, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 275.1011 Da; putative annotation: N/A; putative formula: C11H17NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A2_Hilic_neg:scan:3899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343128", "EXTRACTSCAN": "21589", "SCANS": "21589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zi-4953700000-d4900d2019638756e7ca"}, "peaks": [[71.010201, 142.0], [79.955399, 38.0], [89.025002, 999.0], [100.041298, 379.0], [101.021202, 106.0], [109.0196, 44.0], [112.041397, 289.0], [124.040398, 234.0], [140.031906, 50.0], [142.051102, 426.0], [166.051193, 488.0], [170.092407, 219.0], [184.060104, 228.0], [202.070694, 239.0], [270.877991, 277.0], [274.091888, 836.0], [274.101593, 279.0], [334.117493, 846.0], [358.830414, 239.0], [412.827301, 641.0], [434.809814, 702.0], [458.793915, 811.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 444.0987 Da; putative annotation: N/A; putative formula: C23H17N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:7174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343129", "EXTRACTSCAN": "21590", "SCANS": "21590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-f243cda59a69cb6ea4b1"}, "peaks": [[119.050102, 13.0], [161.0242, 14.0], [163.039902, 144.0], [164.043198, 15.0], [169.014099, 41.0], [191.056, 999.0], [192.059296, 81.0], [353.087585, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 164.0593 Da; putative annotation: N/A; putative formula: C8H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_EinspuelQC_1:scan:786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343130", "EXTRACTSCAN": "21591", "SCANS": "21591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0910000000-a410c168221848f40a26"}, "peaks": [[83.023598, 27.0], [84.009598, 27.0], [91.053398, 38.0], [94.030701, 29.0], [107.035896, 71.0], [108.0429, 20.0], [112.021599, 10.0], [113.035301, 425.0], [121.051697, 11.0], [122.058998, 283.0], [125.037399, 55.0], [126.067902, 22.0], [135.030701, 74.0], [138.055496, 104.0], [150.055405, 926.0], [163.0065, 13.0], [163.063797, 13.0], [166.0495, 171.0], [168.066406, 999.0], [242.093796, 474.0], [272.105103, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 676.468 Da; putative annotation: N/A; putative formula: C36H69O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.524000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_15_11:scan:4263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343131", "EXTRACTSCAN": "21592", "SCANS": "21592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-4912000000-3ebf024fe0eaa4a4aee8"}, "peaks": [[70.088799, 20.0], [71.012604, 336.0], [73.028198, 48.0], [73.958801, 18.0], [85.028297, 175.0], [87.0075, 40.0], [89.023201, 291.0], [95.012703, 22.0], [96.923302, 67.0], [97.016403, 21.0], [97.028297, 28.0], [99.007599, 30.0], [101.0233, 413.0], [113.023399, 234.0], [126.273903, 19.0], [128.348907, 20.0], [131.033905, 20.0], [139.039001, 21.0], [140.0569, 28.0], [146.060394, 255.0], [149.033798, 25.0], [150.041397, 48.0], [159.081299, 23.0], [166.072495, 25.0], [167.5401, 18.0], [173.082397, 29.0], [178.072601, 211.0], [181.079697, 21.0], [186.091904, 40.0], [191.055603, 999.0], [206.104507, 186.0], [212.4711, 22.0], [242.849594, 23.0], [254.092606, 102.0], [265.301514, 21.0], [296.101898, 83.0], [309.1474, 39.0], [309.279602, 206.0], [323.161285, 188.0], [336.052307, 24.0], [365.1716, 210.0], [450.412598, 23.0], [538.78241, 23.0], [613.383728, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 228.0394 Da; putative annotation: N/A; putative formula: C9H4N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343132", "EXTRACTSCAN": "21593", "SCANS": "21593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8904100000-8cd1b17d0f9f8dc79b10"}, "peaks": [[71.014099, 481.0], [72.993401, 47.0], [75.009003, 35.0], [85.030098, 41.0], [85.316704, 18.0], [87.0093, 327.0], [89.025101, 599.0], [89.030197, 34.0], [97.030602, 23.0], [99.009804, 82.0], [101.025398, 506.0], [111.010399, 22.0], [113.025703, 230.0], [114.620399, 21.0], [115.005203, 30.0], [117.020302, 78.0], [119.036201, 215.0], [121.7276, 18.0], [125.025002, 28.0], [129.020203, 20.0], [131.0354, 77.0], [141.019699, 32.0], [143.035004, 43.0], [147.968002, 18.0], [149.045593, 90.0], [150.783997, 20.0], [157.013199, 35.0], [159.028595, 29.0], [161.044907, 36.0], [177.0392, 22.0], [179.054398, 207.0], [191.055695, 46.0], [209.574493, 20.0], [215.031693, 39.0], [216.074402, 18.0], [245.045502, 27.0], [371.119598, 999.0], [407.095612, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 168.0195 Da; putative annotation: N/A; putative formula: C5H5N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343133", "EXTRACTSCAN": "21594", "SCANS": "21594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-3910000000-8513ef5199609956b849"}, "peaks": [[59.012402, 198.0], [65.050201, 239.0], [65.697899, 209.0], [89.0233, 412.0], [92.660103, 462.0], [100.038902, 322.0], [101.023499, 451.0], [101.1334, 199.0], [113.023102, 387.0], [119.033897, 999.0], [128.293793, 206.0], [144.974503, 221.0], [149.0448, 357.0], [158.979202, 259.0], [166.016296, 274.0], [185.340607, 222.0], [202.071304, 241.0], [262.091705, 388.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 82.0421 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S64_neg_1:scan:811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343134", "EXTRACTSCAN": "21595", "SCANS": "21595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9440000000-71178fcd9489310b4a64"}, "peaks": [[56.308899, 73.0], [59.012798, 999.0], [69.033501, 113.0], [71.920097, 83.0], [73.028603, 117.0], [78.559998, 88.0], [79.956398, 81.0], [80.964401, 103.0], [81.033699, 166.0], [83.049301, 626.0], [85.028397, 133.0], [87.008102, 139.0], [87.0439, 85.0], [89.869202, 80.0], [96.258301, 80.0], [97.028702, 132.0], [97.064796, 663.0], [98.036499, 86.0], [99.043999, 245.0], [101.023697, 191.0], [111.080299, 113.0], [121.064598, 122.0], [125.059898, 96.0], [137.343094, 90.0], [139.075699, 758.0], [141.055298, 104.0], [152.166702, 94.0], [155.428696, 80.0], [157.064499, 103.0], [157.076797, 292.0], [175.587296, 84.0], [201.069107, 150.0], [201.089401, 172.0], [202.0867, 127.0], [204.991898, 82.0], [205.760498, 80.0], [219.239395, 341.0], [227.1082, 105.0], [230.052307, 86.0], [245.047501, 524.0], [245.080002, 105.0], [245.098694, 251.0], [245.123795, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 218.1671 Da; putative annotation: N/A; putative formula: C15H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343135", "EXTRACTSCAN": "21596", "SCANS": "21596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktb-9235000000-8330db7f24455d4168a9"}, "peaks": [[57.033501, 347.0], [58.940102, 128.0], [59.012798, 738.0], [69.033401, 159.0], [71.013, 251.0], [71.049202, 195.0], [72.991898, 464.0], [73.028503, 254.0], [75.007698, 293.0], [79.9561, 158.0], [83.049004, 168.0], [85.028397, 245.0], [85.064301, 154.0], [87.007698, 235.0], [87.0439, 260.0], [95.049301, 179.0], [96.968102, 137.0], [97.028099, 249.0], [97.0644, 173.0], [99.007797, 274.0], [99.044098, 141.0], [111.043602, 169.0], [113.023697, 171.0], [113.059097, 157.0], [115.038399, 147.0], [125.059601, 161.0], [127.074898, 132.0], [135.080399, 136.0], [177.128906, 149.0], [193.084198, 152.0], [217.156998, 999.0], [219.175095, 178.0], [245.155106, 142.0], [247.1353, 127.0], [271.168213, 164.0], [273.185303, 143.0], [289.179413, 166.0], [291.196411, 232.0], [303.297791, 209.0], [307.1922, 259.0], [307.22821, 178.0], [309.115295, 131.0], [329.232697, 163.0], [333.209808, 168.0], [335.184814, 156.0], [351.175995, 283.0], [351.216888, 631.0], [353.191803, 164.0], [395.166992, 493.0], [395.208893, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 170.0738 Da; putative annotation: N/A; putative formula: C5H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ118_neg_1:scan:1311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343136", "EXTRACTSCAN": "21597", "SCANS": "21597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9710120000-67d544bfa4bcaa53db9b"}, "peaks": [[57.0336, 305.0], [59.013, 533.0], [71.012901, 335.0], [71.0495, 209.0], [72.992203, 631.0], [73.028503, 291.0], [75.007896, 235.0], [79.9561, 150.0], [80.964203, 176.0], [83.0494, 167.0], [85.028397, 282.0], [87.007797, 320.0], [95.049301, 259.0], [96.959099, 694.0], [97.028801, 208.0], [99.044098, 150.0], [109.065201, 314.0], [111.044601, 166.0], [113.023499, 231.0], [115.038902, 179.0], [116.927803, 240.0], [121.064796, 256.0], [123.080597, 201.0], [125.023399, 175.0], [125.059898, 209.0], [135.080399, 211.0], [137.060196, 216.0], [139.039597, 193.0], [149.097504, 158.0], [161.096893, 154.0], [163.076004, 164.0], [175.075607, 212.0], [175.112396, 152.0], [179.107193, 148.0], [187.076706, 203.0], [189.091797, 159.0], [205.087097, 167.0], [213.130203, 152.0], [217.125198, 159.0], [225.169403, 295.0], [271.133606, 161.0], [319.191406, 150.0], [345.172089, 158.0], [389.159607, 179.0], [433.144012, 154.0], [451.162109, 235.0], [477.14621, 249.0], [495.143494, 286.0], [521.162415, 147.0], [539.179016, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 160.0894 Da; putative annotation: N/A; putative formula: C4H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ118_neg_1:scan:1579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343137", "EXTRACTSCAN": "21598", "SCANS": "21598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9700110000-9fe34239206ba400dc1f"}, "peaks": [[57.0336, 266.0], [59.012901, 672.0], [69.033302, 171.0], [71.012802, 402.0], [71.049004, 166.0], [72.991997, 618.0], [73.028297, 308.0], [75.007797, 220.0], [79.9561, 353.0], [80.964104, 379.0], [83.049301, 272.0], [85.028397, 367.0], [87.007797, 645.0], [87.044601, 229.0], [95.049301, 257.0], [96.959099, 431.0], [97.028297, 206.0], [97.064598, 249.0], [99.043999, 292.0], [101.023102, 316.0], [107.049301, 201.0], [109.064598, 315.0], [111.0439, 238.0], [113.023102, 373.0], [113.0597, 190.0], [115.039299, 220.0], [121.064102, 274.0], [123.044197, 296.0], [123.081001, 168.0], [125.023102, 356.0], [125.0597, 308.0], [127.0383, 194.0], [129.054504, 201.0], [135.080994, 269.0], [137.059906, 271.0], [137.0961, 167.0], [139.074997, 165.0], [141.054398, 196.0], [153.054504, 253.0], [177.090393, 259.0], [179.071396, 175.0], [197.081406, 201.0], [221.180893, 277.0], [221.205597, 342.0], [303.166199, 246.0], [423.165192, 246.0], [441.17099, 181.0], [485.168213, 315.0], [511.142395, 219.0], [529.170227, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:2 (delta mass: 562.4926 Da; putative annotation: N/A; putative formula: C32H62N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1123.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_C_Hilic_Neg:scan:4023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343138", "EXTRACTSCAN": "21599", "SCANS": "21599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0490050000-f657efbf422ab15424f4"}, "peaks": [[109.499901, 16.0], [112.755798, 17.0], [119.649597, 17.0], [120.388702, 16.0], [122.390701, 16.0], [124.457001, 16.0], [127.702103, 17.0], [128.538803, 19.0], [145.196899, 20.0], [147.282501, 18.0], [147.290802, 32.0], [147.300598, 45.0], [147.309906, 94.0], [147.320206, 55.0], [147.329193, 45.0], [147.337799, 29.0], [173.402298, 117.0], [173.411804, 56.0], [176.452896, 22.0], [183.353806, 23.0], [188.525406, 20.0], [193.699493, 19.0], [198.657196, 25.0], [247.596802, 26.0], [279.231415, 390.0], [279.816498, 27.0], [281.247101, 999.0], [297.241913, 98.0], [299.256805, 27.0], [498.17691, 24.0], [561.436096, 52.0], [561.485901, 933.0], [790.049316, 30.0], [828.108582, 27.0], [888.953918, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 218.0948 Da; putative annotation: N/A; putative formula: C6H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_089:scan:1640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343139", "EXTRACTSCAN": "21600", "SCANS": "21600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-8920000000-521f0713acc968c7ed63"}, "peaks": [[57.033501, 719.0], [59.012798, 999.0], [69.033501, 251.0], [71.013397, 353.0], [72.991898, 873.0], [73.028503, 448.0], [75.007599, 212.0], [81.033096, 262.0], [83.049698, 294.0], [84.8246, 186.0], [85.028603, 253.0], [87.007301, 613.0], [87.044403, 239.0], [95.048599, 354.0], [97.028603, 232.0], [99.007797, 242.0], [107.049301, 294.0], [109.064102, 267.0], [111.006798, 209.0], [111.044197, 530.0], [113.022903, 496.0], [115.038696, 248.0], [116.9263, 233.0], [121.065002, 328.0], [123.043098, 389.0], [123.0793, 218.0], [125.0233, 198.0], [135.0811, 235.0], [147.079498, 308.0], [149.058701, 203.0], [161.094101, 244.0], [163.0755, 205.0], [163.107193, 188.0], [173.096695, 448.0], [173.130096, 234.0], [175.076599, 266.0], [177.092102, 199.0], [183.458405, 196.0], [187.112106, 291.0], [191.107407, 385.0], [193.088898, 212.0], [199.111404, 265.0], [205.087006, 262.0], [217.122604, 713.0], [219.103897, 296.0], [233.123001, 206.0], [235.096298, 246.0], [261.112213, 451.0], [305.100586, 196.0], [411.109802, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 806.3739 Da; putative annotation: N/A; putative formula: C48H46N12O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.409000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12b-SA3-CC:scan:9956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343140", "EXTRACTSCAN": "21601", "SCANS": "21601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-8901000000-1d54b32b2c8c3071b3ba"}, "peaks": [[71.012199, 135.0], [72.991501, 245.0], [81.342697, 73.0], [84.141098, 64.0], [85.027901, 310.0], [87.638901, 101.0], [89.1623, 69.0], [92.106598, 302.0], [92.112999, 164.0], [95.012497, 96.0], [101.023003, 116.0], [113.022903, 999.0], [116.9814, 86.0], [175.024399, 273.0], [187.886505, 74.0], [193.0345, 187.0], [237.271896, 76.0], [277.21759, 86.0], [341.233093, 276.0], [429.306793, 84.0], [553.463013, 88.0], [666.201172, 79.0], [765.153625, 88.0], [776.368896, 102.0], [965.135315, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 27.0214 Da; putative annotation: N/A; putative formula: HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_53_Col_FR_6h_5ul_ddms2:scan:2536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343141", "EXTRACTSCAN": "21602", "SCANS": "21602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-9600000000-d5c3ee6ee89346c7984e"}, "peaks": [[57.017899, 123.0], [57.075401, 151.0], [58.028702, 103.0], [62.102299, 103.0], [62.996899, 101.0], [64.038597, 110.0], [65.013397, 120.0], [65.997398, 431.0], [66.033699, 119.0], [67.029099, 181.0], [67.274002, 112.0], [68.013, 999.0], [73.502502, 110.0], [81.044601, 387.0], [83.023697, 289.0], [83.471001, 120.0], [84.007896, 685.0], [95.023804, 322.0], [96.008003, 164.0], [98.023499, 189.0], [103.117104, 131.0], [103.918602, 146.0], [107.023804, 268.0], [109.039398, 550.0], [111.0186, 136.0], [113.234596, 110.0], [113.576103, 109.0], [122.035004, 134.0], [125.034302, 228.0], [130.364395, 122.0], [133.394501, 105.0], [134.071106, 131.0], [137.034393, 197.0], [139.908096, 113.0], [143.371994, 125.0], [153.029297, 335.0], [174.851898, 123.0], [180.041107, 257.0], [180.077194, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 128.0514 Da; putative annotation: N/A; putative formula: C4H8N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep1:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343142", "EXTRACTSCAN": "21603", "SCANS": "21603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-7719000000-2d454cd49abb5df9a13d"}, "peaks": [[59.012299, 193.0], [59.3097, 103.0], [61.9869, 171.0], [71.012398, 194.0], [72.031303, 107.0], [72.991501, 320.0], [73.027901, 232.0], [75.007301, 111.0], [78.957703, 138.0], [80.963699, 235.0], [85.027901, 205.0], [87.007301, 722.0], [89.022797, 106.0], [96.9683, 128.0], [97.027901, 174.0], [99.007401, 186.0], [100.039101, 140.0], [101.023003, 330.0], [109.028297, 112.0], [111.007797, 159.0], [112.039398, 132.0], [113.023201, 187.0], [121.0271, 118.0], [124.039001, 147.0], [125.023804, 115.0], [126.064301, 101.0], [127.038597, 206.0], [129.018204, 387.0], [143.033997, 285.0], [146.937103, 230.0], [146.9599, 104.0], [190.927505, 215.0], [202.087402, 129.0], [214.658203, 117.0], [227.106995, 127.0], [289.120209, 180.0], [304.323608, 121.0], [307.129089, 186.0], [327.038696, 179.0], [327.076508, 142.0], [330.980713, 391.0], [333.105804, 133.0], [337.466003, 120.0], [348.286407, 107.0], [351.075409, 237.0], [351.119293, 424.0], [359.093994, 109.0], [377.100586, 134.0], [395.057312, 497.0], [395.10791, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 55.9896 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE60:scan:3435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343143", "EXTRACTSCAN": "21604", "SCANS": "21604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-2920000000-cf63c023e394dbac7806"}, "peaks": [[54.012901, 93.0], [55.145401, 81.0], [55.417198, 74.0], [62.507801, 74.0], [64.161301, 88.0], [67.228104, 91.0], [68.997803, 138.0], [70.1642, 79.0], [94.503799, 76.0], [103.920097, 103.0], [110.387703, 92.0], [119.011497, 82.0], [131.984299, 103.0], [144.045197, 404.0], [147.044998, 252.0], [171.032394, 632.0], [172.040405, 999.0], [199.027206, 896.0], [200.0354, 208.0], [209.442993, 82.0], [215.746094, 86.0], [228.0298, 497.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 215.0736 Da; putative annotation: N/A; putative formula: C16H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343144", "EXTRACTSCAN": "21605", "SCANS": "21605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9101000000-065eda1e09296350d4f0"}, "peaks": [[55.948299, 237.0], [58.866299, 202.0], [59.013599, 453.0], [71.013901, 297.0], [72.993202, 425.0], [75.008904, 424.0], [78.959297, 330.0], [83.4207, 234.0], [85.0298, 256.0], [85.184799, 220.0], [86.0252, 999.0], [90.270401, 221.0], [91.989502, 347.0], [177.751495, 271.0], [179.1595, 245.0], [195.052704, 271.0], [352.903198, 271.0], [399.978912, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T2-2-E219_IR002_373:scan:4644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343145", "EXTRACTSCAN": "21606", "SCANS": "21606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070m-9403000000-386ec8828446d8f432b6"}, "peaks": [[59.0121, 999.0], [71.012001, 803.0], [77.861, 360.0], [78.915398, 357.0], [86.601303, 461.0], [86.725304, 398.0], [89.023003, 619.0], [95.053703, 374.0], [113.022797, 470.0], [113.931198, 519.0], [125.271698, 388.0], [125.995499, 431.0], [195.372406, 547.0], [215.032593, 454.0], [341.109894, 942.0], [377.086304, 793.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 568.1545 Da; putative annotation: N/A; putative formula: C27H29N4O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096944_n:scan:1007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343146", "EXTRACTSCAN": "21607", "SCANS": "21607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvi-9510110000-bf16086066e26eea3ac4"}, "peaks": [[51.947601, 211.0], [58.5569, 247.0], [59.012299, 999.0], [59.685699, 229.0], [62.447601, 210.0], [71.012497, 449.0], [72.344597, 255.0], [75.019501, 258.0], [76.811302, 244.0], [86.825302, 245.0], [89.023003, 640.0], [91.336502, 251.0], [101.023003, 505.0], [119.034203, 391.0], [119.2528, 307.0], [131.039307, 334.0], [145.060303, 666.0], [164.852097, 289.0], [178.425507, 266.0], [255.1353, 501.0], [378.286194, 315.0], [419.17041, 404.0], [447.997986, 302.0], [574.482422, 308.0], [581.223999, 588.0], [603.210388, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 275.1524 Da; putative annotation: N/A; putative formula: C16H21NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343147", "EXTRACTSCAN": "21608", "SCANS": "21608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9710000000-84b6976b922d340033db"}, "peaks": [[50.8022, 159.0], [52.256199, 172.0], [54.034698, 175.0], [54.052399, 173.0], [59.012402, 677.0], [71.012299, 583.0], [72.991699, 251.0], [75.007401, 296.0], [85.028, 819.0], [95.012299, 304.0], [96.798798, 223.0], [96.959297, 315.0], [99.007103, 363.0], [113.023003, 828.0], [115.002296, 358.0], [117.018402, 324.0], [121.028099, 538.0], [129.760605, 202.0], [136.203796, 215.0], [137.172302, 212.0], [152.106903, 999.0], [191.055099, 245.0], [274.145203, 549.0], [352.165894, 345.0], [417.474213, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Naphthoresorcinol (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P7E:scan:265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343148", "EXTRACTSCAN": "21609", "SCANS": "21609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0900000000-978d374d2c9a5f33ae11"}, "peaks": [[83.813499, 17.0], [88.869202, 16.0], [96.139397, 18.0], [101.0392, 25.0], [110.585602, 17.0], [116.026497, 102.0], [117.034401, 101.0], [132.406296, 19.0], [143.049805, 145.0], [144.021103, 54.0], [145.029205, 269.0], [158.036804, 68.0], [159.044998, 630.0], [173.458099, 206.0], [187.039795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 28.9698 Da; putative annotation: N/A; putative formula: C13H18N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Mock_7hr_1_PLipid_044_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:7397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343149", "EXTRACTSCAN": "21610", "SCANS": "21610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-ad97017a3636e6691b9d"}, "peaks": [[115.530403, 133.0], [130.839401, 102.0], [147.273193, 153.0], [205.162598, 115.0], [210.238007, 112.0], [220.098404, 86.0], [221.044296, 59.0], [229.959793, 113.0], [232.004593, 999.0], [233.020294, 645.0], [246.956894, 220.0], [249.206604, 197.0], [250.117599, 93.0], [263.058289, 205.0], [264.215698, 153.0], [265.288788, 77.0], [273.164886, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 810.4409 Da; putative annotation: N/A; putative formula: C56H54N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:3201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343150", "EXTRACTSCAN": "21611", "SCANS": "21611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9400000000-677aae088c8ec75e0120"}, "peaks": [[71.0121, 999.0], [73.028, 278.0], [75.007401, 456.0], [83.012299, 173.0], [85.028, 726.0], [87.007599, 315.0], [89.023003, 241.0], [92.0886, 156.0], [95.012199, 276.0], [99.006897, 818.0], [100.376999, 140.0], [101.023598, 433.0], [113.023399, 634.0], [115.039001, 326.0], [130.150406, 132.0], [130.591797, 151.0], [143.034302, 244.0], [144.440399, 167.0], [214.266098, 144.0], [223.338501, 164.0], [294.312103, 146.0], [406.118286, 173.0], [437.238892, 165.0], [613.009583, 164.0], [720.536072, 189.0], [971.497925, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 264.0865 Da; putative annotation: N/A; putative formula: C12H16N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_2:scan:2058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343151", "EXTRACTSCAN": "21612", "SCANS": "21612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-1243290000-152c69661b255077edff"}, "peaks": [[59.015099, 98.0], [71.012398, 31.0], [89.023697, 69.0], [101.023903, 37.0], [113.023598, 39.0], [143.032593, 22.0], [161.045105, 87.0], [179.053894, 219.0], [221.065201, 771.0], [341.110992, 387.0], [383.103302, 107.0], [383.116211, 98.0], [404.112915, 128.0], [434.142212, 228.0], [515.167786, 362.0], [515.673218, 41.0], [545.161011, 85.0], [545.177795, 999.0], [605.321472, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 365.8485 Da; putative annotation: N/A; putative formula: C10H8O-1P2S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.894000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301371_JF_TREC_SW_SPE_DOM_RSC_LSI_02_PPL_1_Neg:scan:172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343152", "EXTRACTSCAN": "21613", "SCANS": "21613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9820000000-b80f3fb967dde94eebff"}, "peaks": [[52.401299, 268.0], [59.0131, 641.0], [71.012901, 721.0], [71.057602, 270.0], [73.028801, 319.0], [76.564102, 250.0], [85.028603, 556.0], [86.023003, 240.0], [87.008102, 346.0], [89.023499, 342.0], [96.721802, 272.0], [97.303497, 269.0], [98.024002, 310.0], [100.0392, 279.0], [100.925797, 222.0], [101.023598, 627.0], [101.7649, 241.0], [113.023499, 762.0], [115.039299, 345.0], [122.251602, 259.0], [125.024399, 345.0], [127.0401, 303.0], [129.019501, 354.0], [131.033905, 275.0], [132.907806, 259.0], [174.956299, 370.0], [216.838699, 270.0], [221.670502, 999.0], [230.424103, 263.0], [366.325714, 263.0], [424.989197, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 234.0745 Da; putative annotation: N/A; putative formula: C12H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_58:scan:416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343153", "EXTRACTSCAN": "21614", "SCANS": "21614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9600000000-fd8c6a4875ab419f3791"}, "peaks": [[52.483002, 141.0], [59.0135, 496.0], [61.389099, 155.0], [62.636299, 215.0], [71.013702, 321.0], [72.992996, 254.0], [73.8769, 158.0], [85.029099, 545.0], [87.008499, 539.0], [87.188599, 169.0], [113.024002, 999.0], [130.141693, 212.0], [143.033493, 252.0], [146.482498, 205.0], [175.025208, 217.0], [178.2612, 180.0], [192.559906, 212.0], [210.638397, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 410.1067 Da; putative annotation: N/A; putative formula: C18H23N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_61:scan:1305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343154", "EXTRACTSCAN": "21615", "SCANS": "21615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-6900000000-ac5aee0f484cbdcadcd9"}, "peaks": [[56.352901, 14.0], [57.034302, 25.0], [59.0135, 57.0], [71.013496, 62.0], [71.017502, 18.0], [73.029198, 115.0], [75.0084, 179.0], [81.0345, 25.0], [83.013702, 19.0], [85.029198, 197.0], [87.008003, 22.0], [89.024101, 710.0], [89.030602, 24.0], [89.336098, 15.0], [95.013496, 82.0], [97.029297, 45.0], [98.282097, 17.0], [99.008499, 129.0], [99.044998, 22.0], [101.024002, 104.0], [113.024002, 715.0], [113.033302, 23.0], [125.0243, 26.0], [129.018295, 19.0], [131.034897, 47.0], [143.0345, 83.0], [145.041199, 16.0], [161.045502, 134.0], [169.475204, 16.0], [173.044998, 23.0], [175.024796, 78.0], [179.055893, 999.0], [191.055603, 31.0], [215.133301, 16.0], [220.947693, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 141.7499 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.854000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097147_n:scan:103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343155", "EXTRACTSCAN": "21616", "SCANS": "21616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ms-9820000000-21707f7cba3367b49425"}, "peaks": [[53.195499, 124.0], [54.956402, 92.0], [57.596401, 110.0], [59.012199, 261.0], [68.616898, 117.0], [69.431503, 121.0], [69.4589, 121.0], [70.743797, 112.0], [71.012299, 408.0], [72.9916, 609.0], [73.027901, 146.0], [73.07, 109.0], [75.007103, 302.0], [85.028, 186.0], [87.006699, 124.0], [89.022598, 187.0], [96.958702, 773.0], [97.028099, 155.0], [99.007698, 165.0], [101.023102, 412.0], [102.955101, 119.0], [107.639297, 115.0], [111.007401, 130.0], [113.022903, 755.0], [129.018005, 183.0], [131.270996, 118.0], [139.001602, 163.0], [143.034103, 182.0], [157.012802, 297.0], [159.029297, 143.0], [161.044495, 227.0], [180.108505, 121.0], [186.928497, 999.0], [216.906296, 146.0], [221.066299, 160.0], [228.918396, 142.0], [260.874115, 266.0], [278.914612, 277.0], [294.890686, 202.0], [357.10321, 247.0], [464.396912, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 326.189 Da; putative annotation: 11-Nor-9-carboxy-.DELTA.9-tetrahydrocannabinol; putative formula: C21H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_148NEG:scan:5891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343156", "EXTRACTSCAN": "21617", "SCANS": "21617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0297-3944050000-857b75499c0df476d26f"}, "peaks": [[71.014198, 50.0], [75.009102, 14.0], [83.014099, 10.0], [85.029999, 384.0], [87.009201, 26.0], [89.024902, 38.0], [95.014397, 178.0], [96.960602, 62.0], [99.0093, 84.0], [101.025002, 32.0], [103.004303, 54.0], [113.025002, 959.0], [115.004402, 44.0], [117.019997, 24.0], [129.020096, 22.0], [131.035797, 46.0], [133.015106, 46.0], [157.015305, 22.0], [173.473602, 16.0], [175.026001, 262.0], [179.108795, 22.0], [191.108902, 24.0], [193.036697, 638.0], [245.156601, 63.0], [255.235107, 33.0], [297.18811, 34.0], [299.203796, 910.0], [325.183502, 122.0], [343.194, 999.0], [343.251312, 30.0], [343.287292, 17.0], [448.310303, 82.0], [475.237396, 19.0], [475.419312, 12.0], [501.3974, 24.0], [510.256714, 195.0], [511.260315, 16.0], [519.227417, 891.0], [519.281616, 82.0], [519.315125, 78.0], [519.408325, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 132.043 Da; putative annotation: LYXOSE; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:6373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343157", "EXTRACTSCAN": "21618", "SCANS": "21618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h8j-2924100000-6b3ebb5212868cfbee01"}, "peaks": [[59.015999, 250.0], [61.9837, 250.0], [70.028503, 214.0], [71.0093, 250.0], [79.955498, 214.0], [85.027496, 214.0], [89.022102, 500.0], [91.022202, 214.0], [101.021202, 749.0], [102.045097, 214.0], [113.024498, 250.0], [115.033997, 214.0], [119.032501, 250.0], [136.011002, 214.0], [136.999496, 214.0], [141.009293, 250.0], [143.0392, 214.0], [149.041, 214.0], [153.997192, 214.0], [155.939194, 214.0], [157.052094, 214.0], [161.039902, 500.0], [169.063202, 214.0], [179.048706, 999.0], [180.533707, 214.0], [181.055206, 214.0], [183.070999, 214.0], [193.092697, 214.0], [195.064301, 214.0], [196.998596, 214.0], [200.945602, 214.0], [204.969894, 250.0], [221.065002, 500.0], [246.979294, 749.0], [286.979187, 250.0], [308.957214, 250.0], [341.082489, 250.0], [351.15921, 214.0], [352.865204, 250.0], [366.901794, 250.0], [372.037201, 214.0], [372.880707, 214.0], [375.1203, 214.0], [383.113403, 999.0], [389.3638, 214.0], [393.205811, 214.0], [413.107086, 214.0], [413.269897, 214.0], [429.077789, 214.0], [473.049408, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 86.0372 Da; putative annotation: 2-HYDROXYBUTYRATE; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_011:scan:524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343158", "EXTRACTSCAN": "21619", "SCANS": "21619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9100000000-b28fb70514da344e7bdf"}, "peaks": [[57.033699, 471.0], [59.012798, 999.0], [60.878201, 300.0], [71.013, 567.0], [73.028503, 630.0], [75.007896, 379.0], [78.958199, 501.0], [85.0289, 441.0], [87.007698, 669.0], [135.986404, 274.0], [147.758896, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 148.0742 Da; putative annotation: L-Fucitol; putative formula: C6H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D128_NEG:scan:684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343159", "EXTRACTSCAN": "21620", "SCANS": "21620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7943000000-dbf73c26c39f0060053f"}, "peaks": [[62.3862, 107.0], [63.053699, 109.0], [66.3936, 113.0], [67.6716, 106.0], [71.0131, 496.0], [71.738701, 109.0], [73.028801, 250.0], [74.458199, 98.0], [74.940201, 98.0], [78.7855, 96.0], [80.713303, 109.0], [83.013199, 134.0], [84.006599, 113.0], [85.028702, 320.0], [87.008202, 235.0], [88.197899, 110.0], [101.023697, 679.0], [112.156898, 111.0], [113.023804, 538.0], [118.871399, 98.0], [135.707993, 117.0], [159.0289, 283.0], [159.065598, 257.0], [161.044907, 999.0], [204.413101, 119.0], [211.632294, 110.0], [249.096802, 718.0], [291.194885, 312.0], [292.792297, 113.0], [305.688385, 109.0], [309.170288, 304.0], [309.2052, 590.0], [309.277496, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONIC ACID (delta mass: 150.0319 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343160", "EXTRACTSCAN": "21621", "SCANS": "21621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r1-6913000000-912dda0e6910b96abaa1"}, "peaks": [[59.012699, 325.0], [66.197403, 115.0], [71.012802, 281.0], [71.908997, 110.0], [74.023598, 241.0], [75.007797, 230.0], [85.028, 168.0], [87.007896, 140.0], [88.0392, 458.0], [89.023499, 226.0], [94.0289, 208.0], [99.0075, 196.0], [114.8255, 109.0], [116.070396, 139.0], [128.0345, 215.0], [129.018204, 421.0], [130.086304, 423.0], [130.569, 110.0], [131.033997, 143.0], [165.055298, 159.0], [167.034103, 999.0], [168.065002, 174.0], [177.039993, 588.0], [195.049896, 345.0], [197.377594, 117.0], [221.356598, 199.0], [243.098297, 273.0], [257.114288, 370.0], [301.140411, 153.0], [306.20639, 125.0], [309.144592, 204.0], [310.148712, 148.0], [327.104187, 134.0], [344.181396, 283.0], [345.081604, 320.0], [345.158386, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 750.9516 Da; putative annotation: N/A; putative formula: C27H17N3O15S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:11832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343161", "EXTRACTSCAN": "21622", "SCANS": "21622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4r-4910100000-544a38ec17cc7832a56f"}, "peaks": [[65.950798, 239.0], [71.012802, 412.0], [73.028397, 267.0], [74.208298, 202.0], [76.812202, 262.0], [82.740601, 206.0], [89.023102, 708.0], [90.743202, 214.0], [100.039703, 312.0], [101.023399, 999.0], [113.023201, 850.0], [116.927498, 772.0], [119.033699, 417.0], [154.049606, 483.0], [161.044907, 270.0], [162.500305, 271.0], [163.060104, 807.0], [184.060501, 262.0], [223.660294, 225.0], [247.081604, 759.0], [436.377014, 785.0], [459.298706, 266.0], [774.009094, 233.0], [903.131409, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 148.0373 Da; putative annotation: N/A; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:5214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343162", "EXTRACTSCAN": "21623", "SCANS": "21623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05aw-4690000000-423e4fbe2e5a015a1dee"}, "peaks": [[43.0238, 999.0], [59.0121, 999.0], [71.010696, 999.0], [73.028603, 856.0], [75.009102, 856.0], [101.020699, 856.0], [112.233002, 856.0], [113.0205, 856.0], [136.0159, 856.0], [147.028107, 856.0], [161.044601, 856.0], [183.005096, 999.0], [215.073303, 856.0], [228.035095, 856.0], [233.150497, 999.0], [237.055099, 999.0], [253.0625, 856.0], [264.979309, 856.0], [279.071014, 856.0], [279.233002, 856.0], [297.070496, 999.0], [297.249786, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 24.9323 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_AB8_10_TP8_3:scan:2284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343163", "EXTRACTSCAN": "21624", "SCANS": "21624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-135e0f59340319c38de6"}, "peaks": [[56.653702, 43.0], [72.009201, 62.0], [92.995598, 56.0], [98.906799, 66.0], [109.041, 73.0], [116.995903, 70.0], [125.900398, 40.0], [144.442307, 46.0], [145.387207, 37.0], [147.044907, 353.0], [164.071899, 999.0], [164.940201, 43.0], [166.992401, 74.0], [169.700607, 43.0], [178.944794, 86.0], [186.998596, 97.0], [206.938797, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 144.042 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C7:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343164", "EXTRACTSCAN": "21625", "SCANS": "21625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-6901000000-4ce622847bc1992adb76"}, "peaks": [[57.033798, 368.0], [58.605202, 88.0], [59.013, 117.0], [71.013397, 93.0], [87.128998, 86.0], [89.095901, 95.0], [94.7509, 104.0], [99.044899, 710.0], [101.0242, 124.0], [118.426697, 105.0], [124.016403, 353.0], [125.024803, 312.0], [139.040207, 999.0], [175.098099, 151.0], [194.202896, 99.0], [283.082306, 215.0], [306.966705, 113.0], [317.500214, 125.0], [337.44751, 107.0], [351.173798, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 331.1671 Da; putative annotation: N/A; putative formula: C13H25N5O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_02-01:scan:1306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343165", "EXTRACTSCAN": "21626", "SCANS": "21626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw3-6953000000-a57090d6fbf8932a9459"}, "peaks": [[51.364201, 76.0], [51.7551, 76.0], [56.243301, 68.0], [57.3606, 86.0], [59.0131, 285.0], [71.013298, 266.0], [73.0289, 429.0], [77.953903, 101.0], [78.649597, 109.0], [79.858704, 86.0], [85.028999, 92.0], [87.008499, 139.0], [96.959801, 131.0], [97.029198, 136.0], [99.044998, 145.0], [101.024101, 690.0], [111.045197, 111.0], [113.0242, 457.0], [124.076401, 169.0], [129.198593, 92.0], [133.815399, 94.0], [135.044907, 107.0], [142.509796, 93.0], [157.137497, 85.0], [160.076706, 164.0], [161.045593, 284.0], [169.521606, 90.0], [171.102997, 229.0], [177.080002, 134.0], [181.122894, 105.0], [191.582703, 92.0], [192.103394, 311.0], [200.069702, 126.0], [210.228607, 105.0], [211.134598, 135.0], [242.1548, 416.0], [260.665985, 120.0], [263.863495, 97.0], [275.008789, 98.0], [285.160889, 999.0], [307.829712, 95.0], [317.187714, 268.0], [325.152191, 130.0], [329.23349, 430.0], [330.236115, 113.0], [336.256805, 106.0], [341.188202, 220.0], [362.017609, 91.0], [426.628296, 91.0], [492.21051, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 25.979 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:4873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343166", "EXTRACTSCAN": "21627", "SCANS": "21627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-9d623df9683cdaa74f7e"}, "peaks": [[57.974499, 56.0], [78.957497, 26.0], [91.800003, 33.0], [140.0495, 119.0], [162.838104, 22.0], [164.835297, 12.0], [168.044907, 26.0], [170.892502, 21.0], [181.916702, 10.0], [200.016998, 999.0], [244.007401, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 86.0371 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343167", "EXTRACTSCAN": "21628", "SCANS": "21628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rj-9300100000-6e84a176b560bcbc7c8c"}, "peaks": [[59.012798, 315.0], [60.312599, 64.0], [68.614403, 84.0], [71.012802, 248.0], [72.991997, 129.0], [73.028603, 116.0], [75.007698, 200.0], [83.012604, 128.0], [85.028603, 468.0], [87.007698, 452.0], [89.023499, 217.0], [96.959099, 999.0], [97.028297, 85.0], [99.007698, 115.0], [101.023201, 189.0], [102.089203, 64.0], [109.028397, 131.0], [111.007896, 286.0], [113.023499, 308.0], [125.023697, 94.0], [133.014694, 80.0], [141.054993, 82.0], [158.009094, 83.0], [177.881393, 75.0], [225.645096, 132.0], [261.9198, 88.0], [263.076691, 111.0], [427.145813, 741.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 102.0833 Da; putative annotation: N/A; putative formula: C9H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343168", "EXTRACTSCAN": "21629", "SCANS": "21629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9730100000-e93a373d05dc66ab650a"}, "peaks": [[57.033501, 322.0], [59.012798, 724.0], [71.012901, 315.0], [72.992203, 926.0], [73.028702, 999.0], [75.007797, 515.0], [80.964104, 244.0], [81.033096, 276.0], [83.012901, 352.0], [83.018097, 212.0], [83.048599, 204.0], [85.028297, 502.0], [87.007698, 864.0], [95.0495, 325.0], [97.028503, 435.0], [99.0438, 388.0], [101.023201, 414.0], [107.049301, 266.0], [111.043999, 386.0], [113.059998, 252.0], [119.085403, 243.0], [121.064697, 227.0], [123.0439, 423.0], [125.024002, 290.0], [127.0392, 350.0], [137.059601, 383.0], [139.038803, 198.0], [141.054596, 217.0], [151.075699, 232.0], [161.059494, 227.0], [163.075607, 185.0], [165.054993, 211.0], [167.070297, 291.0], [177.091202, 303.0], [179.071701, 228.0], [181.086502, 228.0], [193.0858, 229.0], [197.080002, 258.0], [201.0896, 205.0], [218.734207, 936.0], [218.761307, 874.0], [219.1017, 267.0], [247.096405, 194.0], [261.112396, 295.0], [286.392609, 227.0], [303.144501, 236.0], [407.177094, 263.0], [425.144989, 194.0], [435.699707, 193.0], [443.144287, 845.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 218.0944 Da; putative annotation: N/A; putative formula: C13H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343169", "EXTRACTSCAN": "21630", "SCANS": "21630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9800100000-7f585a9651dfba4821c8"}, "peaks": [[57.033501, 240.0], [59.012901, 857.0], [71.012802, 334.0], [72.992104, 965.0], [73.028397, 999.0], [75.007797, 710.0], [83.013, 221.0], [83.049301, 196.0], [85.028503, 503.0], [87.007599, 531.0], [87.044098, 305.0], [89.023399, 215.0], [95.048897, 215.0], [97.028198, 495.0], [99.007797, 371.0], [99.044098, 338.0], [101.023399, 316.0], [109.028603, 196.0], [109.065102, 229.0], [111.043999, 287.0], [113.023399, 381.0], [113.059998, 354.0], [115.039299, 226.0], [123.044601, 265.0], [125.023399, 234.0], [125.060204, 253.0], [127.039299, 237.0], [133.065201, 243.0], [137.059998, 378.0], [139.0392, 272.0], [139.075607, 243.0], [149.060303, 288.0], [151.076004, 254.0], [153.055496, 203.0], [155.034607, 215.0], [161.060196, 255.0], [163.039703, 200.0], [163.075302, 223.0], [165.055099, 245.0], [175.075394, 197.0], [179.071503, 280.0], [191.070999, 213.0], [191.107498, 210.0], [193.086899, 309.0], [203.1073, 202.0], [217.086594, 200.0], [225.768097, 206.0], [233.1185, 206.0], [429.1362, 576.0], [429.185303, 821.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 256.1105 Da; putative annotation: N/A; putative formula: C9H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343170", "EXTRACTSCAN": "21631", "SCANS": "21631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-8962000000-85dd3e70461fd2aeb0d2"}, "peaks": [[57.0336, 324.0], [59.012901, 999.0], [71.012802, 359.0], [72.992203, 891.0], [73.028702, 655.0], [83.0495, 303.0], [85.028603, 339.0], [87.007698, 550.0], [97.028503, 536.0], [99.0075, 367.0], [101.0233, 327.0], [109.028801, 383.0], [111.007599, 309.0], [111.044502, 282.0], [113.023598, 332.0], [133.065201, 289.0], [135.0811, 297.0], [137.060104, 287.0], [139.038605, 260.0], [151.039093, 307.0], [151.076508, 253.0], [157.065903, 275.0], [161.097504, 241.0], [163.075104, 251.0], [173.060699, 248.0], [173.096802, 267.0], [179.070496, 248.0], [185.062607, 277.0], [185.096802, 412.0], [191.070999, 351.0], [201.091599, 339.0], [209.096893, 242.0], [211.113007, 323.0], [215.107697, 366.0], [225.125397, 242.0], [225.891693, 337.0], [225.912903, 262.0], [227.107803, 348.0], [229.086197, 269.0], [243.103302, 320.0], [251.143707, 248.0], [269.118713, 306.0], [271.098389, 291.0], [273.115295, 248.0], [287.130615, 368.0], [313.105988, 268.0], [331.120087, 433.0], [375.107513, 310.0], [375.153198, 384.0], [407.133392, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 141.0434 Da; putative annotation: N/A; putative formula: C7H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:23_b2t2_Nrp:scan:2307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343171", "EXTRACTSCAN": "21632", "SCANS": "21632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-e9a4c34050f06ef547e9"}, "peaks": [[96.044601, 100.0], [98.060204, 25.0], [112.039497, 16.0], [116.0709, 16.0], [130.086395, 18.0], [142.050201, 25.0], [145.065002, 40.0], [157.052597, 161.0], [158.060104, 13.0], [170.061005, 12.0], [171.068497, 433.0], [172.076202, 999.0], [184.076202, 38.0], [185.165405, 10.0], [186.055603, 87.0], [200.071793, 33.0], [225.103607, 11.0], [251.148697, 11.0], [269.130707, 41.0], [313.118713, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 278.0407 Da; putative annotation: N/A; putative formula: C10H10N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343172", "EXTRACTSCAN": "21633", "SCANS": "21633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p1-3930000000-1410fb048efd354332f8"}, "peaks": [[59.013401, 84.0], [63.100101, 44.0], [63.1632, 44.0], [67.480698, 43.0], [68.073997, 44.0], [71.013702, 55.0], [75.008499, 96.0], [78.958504, 53.0], [87.008598, 498.0], [89.0242, 255.0], [96.960098, 253.0], [96.969398, 422.0], [97.029404, 56.0], [99.008698, 188.0], [101.024399, 354.0], [110.488899, 50.0], [113.024498, 163.0], [117.019302, 837.0], [119.035202, 229.0], [127.373497, 46.0], [129.019196, 596.0], [131.034897, 111.0], [133.360703, 51.0], [136.498093, 51.0], [141.019394, 247.0], [143.034897, 145.0], [147.029907, 661.0], [149.0457, 139.0], [159.0298, 460.0], [161.045502, 54.0], [170.675003, 50.0], [171.030304, 193.0], [173.045593, 56.0], [177.040298, 999.0], [179.056793, 181.0], [183.029999, 59.0], [189.040405, 250.0], [201.040695, 148.0], [207.050797, 338.0], [219.051407, 129.0], [231.051407, 59.0], [232.902802, 104.0], [237.0616, 636.0], [249.0625, 78.0], [267.072205, 563.0], [297.084503, 91.0], [307.0849, 144.0], [357.104187, 156.0], [358.911987, 56.0], [455.127411, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 448.285 Da; putative annotation: N/A; putative formula: C27H46O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:8773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343173", "EXTRACTSCAN": "21634", "SCANS": "21634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tj-9712100100-dfc4f2a2c0af75eaf4a6"}, "peaks": [[56.818199, 208.0], [57.701099, 228.0], [58.909801, 205.0], [59.013, 485.0], [71.013, 372.0], [85.028603, 278.0], [88.296303, 210.0], [89.023499, 322.0], [99.007896, 999.0], [101.023697, 667.0], [113.023499, 325.0], [115.075897, 461.0], [117.018501, 251.0], [119.096703, 229.0], [121.489899, 235.0], [161.0448, 365.0], [194.453995, 245.0], [217.991104, 520.0], [303.514099, 316.0], [310.308105, 239.0], [359.556702, 231.0], [465.2854, 390.0], [490.457397, 240.0], [507.242188, 236.0], [789.390503, 707.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 296.1287 Da; putative annotation: N/A; putative formula: C14H21N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_2_NEG_C18:scan:12874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343174", "EXTRACTSCAN": "21635", "SCANS": "21635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0139010000-19c227b3aa68a6f3b1ba"}, "peaks": [[50.141201, 21.0], [78.958801, 31.0], [86.334503, 28.0], [87.188698, 21.0], [104.306702, 20.0], [134.431503, 20.0], [141.192902, 26.0], [178.277695, 43.0], [178.294205, 47.0], [208.252106, 26.0], [239.119705, 159.0], [241.1362, 29.0], [263.117096, 82.0], [275.116608, 34.0], [285.125305, 75.0], [307.075714, 26.0], [307.1073, 999.0], [319.107513, 124.0], [515.245483, 52.0], [559.233582, 126.0], [603.222717, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 6.4334 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:8624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343175", "EXTRACTSCAN": "21636", "SCANS": "21636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-b7bf7c82b4f1f7981b37"}, "peaks": [[59.0135, 29.0], [66.008202, 18.0], [68.9953, 16.0], [92.025398, 21.0], [93.034302, 203.0], [94.037804, 25.0], [106.028503, 28.0], [108.021202, 23.0], [110.034897, 41.0], [119.047997, 16.0], [120.005402, 22.0], [121.029297, 109.0], [122.022598, 54.0], [122.0354, 46.0], [123.007698, 20.0], [123.042999, 26.0], [128.052597, 22.0], [128.996902, 50.0], [135.030701, 306.0], [136.0177, 31.0], [136.036194, 69.0], [136.053604, 36.0], [137.022507, 291.0], [137.044098, 31.0], [137.059494, 39.0], [138.029099, 54.0], [146.026901, 25.0], [147.030502, 27.0], [147.044601, 29.0], [148.039902, 180.0], [149.036697, 43.0], [150.056595, 999.0], [151.055893, 252.0], [152.033096, 26.0], [152.060501, 28.0], [153.091202, 19.0], [154.048492, 49.0], [155.107895, 44.0], [157.087906, 24.0], [160.040207, 17.0], [162.068405, 21.0], [163.026794, 129.0], [164.057297, 307.0], [165.030304, 85.0], [165.059692, 32.0], [167.0215, 51.0], [168.077393, 337.0], [169.077606, 73.0], [171.106201, 32.0], [174.023499, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 70.0055 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run211:scan:1953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343176", "EXTRACTSCAN": "21637", "SCANS": "21637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0920000000-3ef7bf1d989de800cb05"}, "peaks": [[65.003197, 10.0], [83.013802, 55.0], [109.029503, 60.0], [123.045303, 14.0], [125.024498, 27.0], [129.019394, 32.0], [147.029999, 10.0], [149.024506, 21.0], [151.003693, 76.0], [153.019302, 999.0], [153.030502, 14.0], [176.983002, 12.0], [177.040497, 64.0], [178.998703, 74.0], [193.014297, 88.0], [195.029907, 291.0], [202.078796, 54.0], [223.024796, 460.0], [223.061295, 12.0], [223.097595, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 59.9936 Da; putative annotation: N/A; putative formula: N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC11:scan:15144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343177", "EXTRACTSCAN": "21638", "SCANS": "21638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0590000000-9a42cff00e149e4afd02"}, "peaks": [[123.0467, 765.0], [149.013107, 512.0], [150.013794, 942.0], [163.026199, 999.0], [206.998795, 784.0], [206.998795, 797.0], [207.996704, 835.0], [223.024094, 601.0], [223.0289, 550.0], [223.0289, 980.0], [223.0336, 708.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 101.0427 Da; putative annotation: N/A; putative formula: C3H7N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0018_MX746106_negBA_59-059:scan:1006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343178", "EXTRACTSCAN": "21639", "SCANS": "21639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0790000000-ac1a5f90af929f46a6f0"}, "peaks": [[131.082397, 168.0], [144.112305, 176.0], [173.100693, 722.0], [230.125397, 999.0], [274.158203, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 87.8566 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2402:190930-19_S9-SPE-Neg-MS1DD_Azoxystrobin_R1:scan:3228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343179", "EXTRACTSCAN": "21640", "SCANS": "21640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3920000000-22147fd37e2822b263b2"}, "peaks": [[57.034401, 22.0], [59.011002, 11.0], [59.013699, 172.0], [69.0345, 25.0], [71.013901, 142.0], [73.029503, 181.0], [85.029602, 127.0], [89.024399, 23.0], [97.029602, 55.0], [100.968002, 21.0], [101.024597, 232.0], [103.0401, 18.0], [113.024803, 29.0], [115.040497, 27.0], [122.969704, 999.0], [123.969299, 62.0], [126.995697, 54.0], [127.040604, 10.0], [131.035095, 12.0], [136.891998, 13.0], [145.050903, 10.0], [160.040604, 11.0], [161.045197, 12.0], [163.049103, 19.0], [163.0616, 213.0], [164.064804, 16.0], [164.958099, 108.0], [171.1026, 17.0], [191.895798, 29.0], [202.9245, 15.0], [216.9095, 23.0], [228.929596, 14.0], [230.925903, 29.0], [232.922104, 11.0], [234.919998, 12.0], [236.916306, 35.0], [248.936295, 15.0], [250.878204, 16.0], [250.931595, 24.0], [252.928497, 10.0], [265.862305, 12.0], [267.196289, 22.0], [267.878601, 14.0], [268.029785, 14.0], [269.103607, 55.0], [269.212402, 137.0], [269.248199, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 624.5321 Da; putative annotation: N/A; putative formula: C35H64N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.578000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-01:scan:2860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343180", "EXTRACTSCAN": "21641", "SCANS": "21641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5891030000-6f8458dc34df4e5a8898"}, "peaks": [[52.123901, 63.0], [55.485699, 68.0], [59.0131, 103.0], [63.358101, 66.0], [66.749702, 79.0], [69.191704, 76.0], [71.013298, 100.0], [73.0289, 106.0], [75.4701, 71.0], [87.4795, 77.0], [101.0242, 306.0], [102.990799, 83.0], [105.482498, 76.0], [112.985603, 140.0], [113.024597, 243.0], [116.158096, 76.0], [143.424393, 80.0], [161.0457, 216.0], [182.208893, 79.0], [192.169998, 92.0], [255.233398, 999.0], [256.236908, 245.0], [278.222412, 93.0], [288.471313, 87.0], [302.100189, 86.0], [304.565002, 91.0], [390.971191, 83.0], [490.953705, 81.0], [519.399719, 90.0], [531.373474, 244.0], [532.377319, 157.0], [565.361877, 105.0], [769.637878, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 292.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S021:scan:19518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343181", "EXTRACTSCAN": "21642", "SCANS": "21642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0932700000-cd7ec23c00d9e4a994ac"}, "peaks": [[101.025497, 53.0], [103.0028, 43.0], [113.025299, 372.0], [114.031197, 40.0], [131.037506, 67.0], [166.067993, 109.0], [175.025299, 336.0], [193.036499, 999.0], [194.0401, 130.0], [194.061493, 62.0], [195.050003, 217.0], [229.035202, 46.0], [230.036102, 101.0], [232.035004, 68.0], [266.012604, 280.0], [267.017487, 47.0], [268.013885, 184.0], [270.011597, 53.0], [272.129608, 201.0], [310.002289, 227.0], [311.003387, 43.0], [311.999512, 103.0], [313.007812, 53.0], [314.006012, 57.0], [318.115112, 80.0], [443.998413, 47.0], [445.207886, 43.0], [479.229614, 40.0], [479.256592, 71.0], [479.298004, 36.0], [480.223206, 44.0], [481.178802, 27.0], [481.206909, 106.0], [481.234009, 93.0], [482.110504, 45.0], [482.164795, 27.0], [483.201508, 40.0], [483.235809, 102.0], [483.253815, 62.0], [483.283813, 45.0], [484.013306, 62.0], [484.125305, 445.0], [484.157196, 78.0], [484.244598, 67.0], [485.114594, 200.0], [485.141693, 89.0], [485.194214, 27.0], [485.225311, 27.0], [485.245514, 96.0], [485.280914, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2.alpha.-Mannobiose (delta mass: 279.9211 Da; putative annotation: N/A; putative formula: C5H4N4O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343182", "EXTRACTSCAN": "21643", "SCANS": "21643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0193000000-0cfb567280c0ffc7a827"}, "peaks": [[59.012402, 38.0], [71.012299, 19.0], [89.022697, 50.0], [101.022903, 16.0], [113.023102, 17.0], [119.033401, 31.0], [143.033997, 12.0], [152.994995, 27.0], [161.0448, 22.0], [179.055496, 94.0], [255.233505, 25.0], [279.231812, 18.0], [281.247986, 61.0], [282.252594, 58.0], [283.265198, 999.0], [284.267303, 43.0], [293.179688, 15.0], [339.200989, 84.0], [340.202209, 21.0], [341.108307, 307.0], [620.596985, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 129.0347 Da; putative annotation: N/A; putative formula: C5H8NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:1554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343183", "EXTRACTSCAN": "21644", "SCANS": "21644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003i-2910000000-e39a886cc709f6652535"}, "peaks": [[74.024696, 17.0], [80.9142, 25.0], [80.917, 414.0], [84.045197, 62.0], [93.810997, 15.0], [94.925003, 17.0], [110.362297, 13.0], [114.055801, 24.0], [116.034897, 20.0], [127.0513, 24.0], [128.034897, 329.0], [129.039093, 15.0], [130.050598, 161.0], [131.236801, 14.0], [134.027695, 296.0], [135.011795, 999.0], [135.031799, 18.0], [136.014893, 44.0], [144.066605, 30.0], [145.061295, 87.0], [159.077393, 26.0], [162.022293, 68.0], [165.103195, 23.0], [185.056793, 43.0], [203.0672, 95.0], [220.082703, 39.0], [221.920303, 17.0], [227.104401, 188.0], [250.726105, 16.0], [263.070099, 37.0], [263.088409, 20.0], [264.053101, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 200.0072 Da; putative annotation: N/A; putative formula: C8H11P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:3529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343184", "EXTRACTSCAN": "21645", "SCANS": "21645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2901000000-3dfeb2f9a03d45a04e99"}, "peaks": [[58.787102, 11.0], [59.012402, 516.0], [71.012299, 183.0], [73.027901, 56.0], [78.957497, 110.0], [85.027901, 68.0], [89.023003, 16.0], [99.007202, 22.0], [101.022797, 138.0], [110.983398, 88.0], [113.022598, 131.0], [121.027702, 24.0], [123.007004, 199.0], [124.0149, 62.0], [125.022499, 13.0], [133.028702, 11.0], [135.029404, 308.0], [136.033401, 10.0], [137.022598, 55.0], [138.030396, 999.0], [139.0383, 513.0], [143.033295, 29.0], [149.022705, 38.0], [151.0383, 47.0], [152.993896, 18.0], [159.028, 53.0], [161.043701, 411.0], [163.037903, 17.0], [166.025604, 30.0], [178.025406, 10.0], [181.049103, 161.0], [187.391098, 12.0], [193.048798, 62.0], [225.018295, 14.0], [301.090912, 571.0], [361.053314, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 942.4834 Da; putative annotation: N/A; putative formula: C61H62N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1121.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343185", "EXTRACTSCAN": "21646", "SCANS": "21646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000104-06aa34273ed6b56de6e2"}, "peaks": [[85.028603, 133.0], [89.023399, 538.0], [95.0131, 74.0], [97.028198, 39.0], [101.023499, 391.0], [102.022499, 41.0], [112.945198, 32.0], [113.023499, 621.0], [119.034203, 89.0], [131.034103, 81.0], [142.026596, 61.0], [143.034103, 150.0], [150.069305, 36.0], [161.044601, 373.0], [171.950699, 37.0], [179.055801, 94.0], [219.805801, 174.0], [243.992004, 35.0], [340.562592, 42.0], [553.357483, 90.0], [751.428589, 182.0], [763.426514, 98.0], [781.455688, 44.0], [913.479614, 999.0], [1075.524536, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 158.074 Da; putative annotation: N/A; putative formula: C4H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ167_neg_1:scan:945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343186", "EXTRACTSCAN": "21647", "SCANS": "21647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9620010000-c78cf5d0e5d985b2ef39"}, "peaks": [[57.033501, 262.0], [59.012699, 966.0], [63.956799, 195.0], [71.0131, 402.0], [71.259598, 233.0], [72.221001, 197.0], [72.991997, 804.0], [73.028503, 627.0], [80.963699, 231.0], [81.033699, 287.0], [83.0495, 259.0], [85.028397, 521.0], [87.007698, 689.0], [92.816498, 202.0], [95.049301, 245.0], [96.959, 761.0], [99.007599, 289.0], [104.763397, 221.0], [107.048798, 229.0], [109.028503, 291.0], [109.065002, 294.0], [111.044502, 253.0], [112.039398, 230.0], [113.023697, 303.0], [115.038597, 241.0], [116.927399, 328.0], [121.065002, 291.0], [123.080498, 351.0], [125.059898, 522.0], [131.049103, 283.0], [137.060501, 296.0], [173.096893, 311.0], [175.076706, 252.0], [199.112106, 246.0], [217.121796, 297.0], [220.861404, 999.0], [253.158295, 236.0], [265.86731, 229.0], [288.558502, 213.0], [527.137024, 947.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 5-hydroxy-2-methyl-1-(4-methylphenyl)-1H-indole-3-carboxylate (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool2_20230523052559:scan:4081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343187", "EXTRACTSCAN": "21648", "SCANS": "21648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0094000000-e549d37ab314085bbf2e"}, "peaks": [[238.123199, 14.0], [249.115402, 55.0], [264.102386, 13.0], [264.138794, 20.0], [265.111115, 45.0], [266.118408, 56.0], [279.12619, 18.0], [280.134399, 90.0], [293.105804, 999.0], [307.121704, 13.0], [308.129211, 649.0], [340.071991, 11.0], [341.081207, 11.0], [352.108795, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-, (2R,3S)- (delta mass: 67.9884 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:ck-480:scan:13360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343188", "EXTRACTSCAN": "21649", "SCANS": "21649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0091000000-ca96a61482ae442cf2dc"}, "peaks": [[59.014, 33.0], [116.973099, 12.0], [141.017502, 20.0], [165.166107, 18.0], [183.176193, 12.0], [209.155304, 999.0], [253.145493, 213.0], [277.14209, 74.0], [321.133087, 227.0], [321.168793, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 80.0624 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343189", "EXTRACTSCAN": "21650", "SCANS": "21650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-3890000000-cb48ba2784fbcb5d491b"}, "peaks": [[59.012901, 365.0], [69.0336, 181.0], [69.772598, 90.0], [71.012604, 111.0], [94.782898, 92.0], [97.065002, 205.0], [98.113701, 86.0], [113.023201, 509.0], [139.075302, 115.0], [149.096405, 247.0], [157.086395, 332.0], [167.106995, 556.0], [169.085999, 319.0], [175.323593, 101.0], [185.026794, 179.0], [185.117996, 191.0], [193.085999, 161.0], [210.617203, 89.0], [211.097305, 966.0], [221.012497, 175.0], [221.033096, 182.0], [221.942596, 93.0], [221.977493, 120.0], [229.016998, 138.0], [229.1082, 999.0], [229.132706, 126.0], [229.1436, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate (delta mass: 100.0538 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8257:scan:541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343190", "EXTRACTSCAN": "21651", "SCANS": "21651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0009000000-dd67150310380650862b"}, "peaks": [[197.074493, 235.0], [310.150085, 320.0], [313.111298, 308.0], [316.977692, 221.0], [322.979492, 276.0], [328.090302, 338.0], [355.087006, 192.0], [388.131805, 999.0], [487.264008, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HARMINE CollisionEnergy:102040 (delta mass: 45.94 Da; putative annotation: N/A; putative formula: C14H19N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep3:scan:4480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343191", "EXTRACTSCAN": "21652", "SCANS": "21652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0970000000-a62ecede6cee678c0c9b"}, "peaks": [[145.168701, 381.0], [147.112595, 381.0], [147.993393, 381.0], [149.084305, 381.0], [154.725098, 381.0], [155.0327, 381.0], [155.728806, 381.0], [159.296906, 381.0], [162.083801, 381.0], [162.528107, 381.0], [163.697998, 381.0], [167.570007, 381.0], [168.064697, 381.0], [172.665695, 381.0], [173.600906, 381.0], [174.489105, 381.0], [175.338593, 381.0], [176.650497, 381.0], [181.923096, 381.0], [185.032593, 381.0], [186.057907, 381.0], [192.380798, 381.0], [193.877808, 381.0], [194.068405, 381.0], [195.093704, 381.0], [196.078293, 999.0], [196.115601, 381.0], [201.363495, 381.0], [208.742096, 381.0], [211.079803, 618.0], [212.173294, 381.0], [212.260101, 381.0], [212.436996, 381.0], [213.388702, 381.0], [215.254898, 381.0], [215.820404, 381.0], [218.939804, 381.0], [224.338898, 381.0], [229.024704, 381.0], [229.730103, 381.0], [232.421097, 381.0], [239.411896, 381.0], [242.022598, 571.0], [246.561707, 381.0], [247.710297, 381.0], [249.861893, 381.0], [251.091599, 381.0], [252.440002, 381.0], [256.319611, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100891 alpha-D-glucose-1-phosphate|alpha-Glu-1P|alpha-D-Glucopyranose 1-phosphate|alpha-D-Glucose 1-phosphate (delta mass: 203.0818 Da; putative annotation: N/A; putative formula: C7H14N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:6076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343192", "EXTRACTSCAN": "21653", "SCANS": "21653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-6493600000-6193ccc3c034267c2c67"}, "peaks": [[60.017101, 214.0], [61.984001, 214.0], [78.958199, 999.0], [96.971298, 250.0], [117.929802, 214.0], [123.004402, 214.0], [129.022598, 214.0], [182.048004, 214.0], [184.0578, 500.0], [226.067703, 214.0], [234.020203, 214.0], [236.927307, 214.0], [241.020294, 214.0], [242.086197, 214.0], [242.970398, 214.0], [259.030609, 250.0], [282.043915, 500.0], [292.986115, 214.0], [298.870392, 214.0], [318.013885, 214.0], [343.04361, 214.0], [353.933594, 214.0], [360.947998, 214.0], [418.002594, 214.0], [426.054596, 214.0], [444.078613, 250.0], [462.116394, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Leu (delta mass: 113.0854 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_II_MSMS:scan:3656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343193", "EXTRACTSCAN": "21654", "SCANS": "21654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0419000000-fb5ce19adbe9b397c59e"}, "peaks": [[64.071999, 12.0], [130.087906, 462.0], [141.104202, 18.0], [143.119598, 47.0], [169.098999, 119.0], [199.182297, 12.0], [213.125702, 10.0], [256.204315, 228.0], [300.194214, 999.0], [344.220703, 427.0], [344.243988, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 230.0558 Da; putative annotation: N/A; putative formula: C2H6N12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E43_NEG:scan:85", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343194", "EXTRACTSCAN": "21655", "SCANS": "21655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a71-9300100000-e189f56e573ff35b2054"}, "peaks": [[58.408401, 74.0], [59.0126, 479.0], [59.382599, 61.0], [69.1278, 75.0], [69.879204, 215.0], [71.012497, 517.0], [72.991798, 128.0], [73.028, 113.0], [75.007401, 114.0], [77.269096, 81.0], [78.957703, 917.0], [79.599098, 77.0], [79.9561, 101.0], [80.963898, 452.0], [83.012199, 100.0], [85.028099, 127.0], [87.0075, 748.0], [89.023003, 229.0], [91.603104, 75.0], [94.979698, 383.0], [96.775803, 62.0], [96.781403, 111.0], [96.9683, 999.0], [97.028, 85.0], [99.0075, 283.0], [100.585999, 60.0], [101.023003, 258.0], [103.735001, 65.0], [111.007202, 87.0], [113.022903, 246.0], [117.0177, 282.0], [121.063698, 74.0], [123.043297, 79.0], [125.023003, 79.0], [126.299202, 70.0], [141.0186, 161.0], [159.028702, 208.0], [161.044403, 190.0], [163.716507, 77.0], [177.039795, 184.0], [179.054993, 115.0], [181.070908, 95.0], [202.041107, 71.0], [225.007095, 108.0], [262.384796, 74.0], [407.080597, 831.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1726059 - 40.0 eV (delta mass: 138.053 Da; putative annotation: N/A; putative formula: C5H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343195", "EXTRACTSCAN": "21656", "SCANS": "21656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-0489000000-3b8947240163589f5154"}, "peaks": [[125.007896, 20.0], [131.072098, 21.0], [139.059402, 64.0], [139.995804, 237.0], [141.008499, 162.0], [171.048706, 83.0], [171.057693, 36.0], [172.054306, 72.0], [195.055099, 203.0], [197.065094, 77.0], [211.047302, 238.0], [211.078995, 53.0], [213.062302, 729.0], [214.060501, 186.0], [225.072403, 27.0], [239.078293, 113.0], [256.08429, 58.0], [267.07489, 119.0], [272.117706, 60.0], [285.084808, 61.0], [297.081787, 251.0], [298.082092, 31.0], [315.093414, 999.0], [316.104797, 259.0], [333.106293, 465.0], [333.121704, 66.0], [333.204102, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 100.0516 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343196", "EXTRACTSCAN": "21657", "SCANS": "21657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0904700000-6e14b85353929463b2a4"}, "peaks": [[59.015301, 122.0], [101.022301, 120.0], [119.029404, 173.0], [141.015106, 188.0], [141.054398, 141.0], [161.048203, 302.0], [179.059296, 318.0], [341.105591, 659.0], [441.158813, 83.0], [441.182495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 338.1569 Da; putative annotation: N/A; putative formula: C19H22N4S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343197", "EXTRACTSCAN": "21658", "SCANS": "21658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg2-4910000000-32eb431fd6580663e772"}, "peaks": [[59.012501, 308.0], [61.9869, 117.0], [71.012398, 337.0], [72.991501, 54.0], [73.027901, 50.0], [83.012398, 40.0], [85.028, 210.0], [87.007103, 59.0], [89.023003, 400.0], [91.797096, 38.0], [91.803001, 39.0], [97.028, 37.0], [99.007401, 123.0], [101.023003, 270.0], [109.028099, 124.0], [113.023003, 263.0], [119.033501, 145.0], [121.028198, 246.0], [123.043602, 27.0], [125.022903, 47.0], [135.044098, 129.0], [137.023102, 47.0], [139.001907, 34.0], [143.033295, 93.0], [153.054504, 392.0], [161.022995, 34.0], [161.043793, 81.0], [164.083206, 165.0], [165.090805, 64.0], [175.038803, 33.0], [179.034302, 60.0], [179.054703, 34.0], [179.069702, 28.0], [181.013199, 40.0], [182.021393, 66.0], [183.028503, 39.0], [187.038498, 36.0], [193.049606, 58.0], [197.044495, 999.0], [198.047607, 30.0], [211.060501, 35.0], [219.065002, 51.0], [224.032394, 47.0], [239.055298, 214.0], [242.057999, 36.0], [243.065308, 92.0], [255.065903, 239.0], [261.076691, 39.0], [279.088196, 38.0], [327.144897, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 305.1838 Da; putative annotation: N/A; putative formula: C14H27NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_D9:scan:1079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343198", "EXTRACTSCAN": "21659", "SCANS": "21659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9750700000-28b57025723ef97572f4"}, "peaks": [[51.310398, 75.0], [58.583099, 72.0], [58.8899, 74.0], [59.013, 110.0], [70.878403, 83.0], [71.0131, 236.0], [71.509804, 70.0], [73.0289, 187.0], [86.0075, 73.0], [88.834702, 82.0], [91.689796, 80.0], [93.3853, 94.0], [101.024002, 410.0], [113.024498, 129.0], [114.032204, 79.0], [143.321899, 79.0], [161.045807, 248.0], [179.932693, 92.0], [237.377106, 112.0], [250.276703, 83.0], [250.577896, 98.0], [291.181793, 477.0], [387.994812, 83.0], [423.224609, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 94.0781 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E2:scan:633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343199", "EXTRACTSCAN": "21660", "SCANS": "21660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9460000000-3cdc6b1ddbedf3233a66"}, "peaks": [[59.0131, 999.0], [66.2967, 157.0], [71.013397, 162.0], [73.029099, 170.0], [83.410004, 140.0], [85.029297, 325.0], [87.044899, 317.0], [99.045197, 342.0], [106.628197, 164.0], [111.082001, 243.0], [115.040398, 181.0], [118.967201, 150.0], [138.116196, 167.0], [139.076996, 182.0], [166.237198, 148.0], [168.531204, 149.0], [201.1138, 229.0], [224.659302, 171.0], [229.144608, 238.0], [243.122604, 160.0], [255.1241, 368.0], [273.134491, 841.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 43.051 Da; putative annotation: N/A; putative formula: CH5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_24:scan:876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343200", "EXTRACTSCAN": "21661", "SCANS": "21661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-59729f6ee5a6bb8388c9"}, "peaks": [[73.028397, 277.0], [115.0755, 35.0], [118.032097, 24.0], [120.989998, 22.0], [128.049805, 24.0], [131.036301, 28.0], [144.044403, 198.0], [146.032104, 13.0], [146.059998, 999.0], [146.095306, 11.0], [148.984604, 15.0], [162.055206, 13.0], [168.990799, 24.0], [172.039398, 53.0], [188.981796, 11.0], [188.997101, 43.0], [189.112106, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 204.0428 Da; putative annotation: N/A; putative formula: C4H8N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_64:scan:1417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343201", "EXTRACTSCAN": "21662", "SCANS": "21662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-8910000000-2536101ef476120fa3dd"}, "peaks": [[55.018299, 218.0], [57.034, 687.0], [59.013302, 832.0], [69.034103, 381.0], [71.013496, 307.0], [72.992599, 999.0], [73.0289, 385.0], [75.008499, 238.0], [80.964798, 394.0], [83.0495, 318.0], [85.029099, 423.0], [87.008202, 665.0], [95.049698, 311.0], [96.9599, 294.0], [97.029099, 416.0], [99.008499, 346.0], [99.044403, 435.0], [109.065002, 281.0], [111.0084, 233.0], [111.044701, 394.0], [113.024101, 373.0], [121.0653, 222.0], [123.044098, 232.0], [123.0812, 248.0], [125.0243, 223.0], [125.060097, 318.0], [135.045593, 248.0], [135.080902, 266.0], [137.060303, 260.0], [138.054901, 327.0], [145.063995, 217.0], [147.080795, 318.0], [149.096603, 252.0], [151.075699, 213.0], [159.081696, 248.0], [159.117706, 239.0], [161.096497, 373.0], [163.075897, 296.0], [175.024994, 213.0], [175.076294, 213.0], [175.113007, 320.0], [177.091507, 465.0], [177.128296, 282.0], [185.097504, 481.0], [189.091507, 326.0], [203.071396, 222.0], [203.107193, 696.0], [221.120499, 229.0], [229.122406, 223.0], [265.108002, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 300.0846 Da; putative annotation: N/A; putative formula: C13H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096930_n:scan:1012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343202", "EXTRACTSCAN": "21663", "SCANS": "21663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1901100000-79bbf52ffa26f42fbed1"}, "peaks": [[51.529301, 114.0], [59.012199, 236.0], [66.993599, 101.0], [71.012199, 243.0], [72.467201, 91.0], [72.599197, 106.0], [72.9916, 132.0], [75.442703, 96.0], [87.007103, 145.0], [101.022797, 197.0], [113.0233, 197.0], [118.772102, 106.0], [121.028099, 411.0], [123.044197, 160.0], [137.023499, 275.0], [138.031204, 196.0], [153.018005, 259.0], [153.054794, 999.0], [165.0186, 152.0], [167.033798, 725.0], [168.041794, 111.0], [175.097, 220.0], [180.041, 145.0], [181.014297, 265.0], [182.022003, 318.0], [183.029495, 446.0], [183.065308, 587.0], [195.065506, 672.0], [196.037506, 190.0], [197.044998, 677.0], [202.986694, 106.0], [212.959106, 130.0], [225.076599, 423.0], [285.935211, 119.0], [308.168213, 140.0], [311.077911, 496.0], [326.062897, 156.0], [341.088989, 409.0], [423.939789, 127.0], [495.152496, 988.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343203", "EXTRACTSCAN": "21664", "SCANS": "21664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7923000000-cde9e798fe052417bb5a"}, "peaks": [[57.033699, 210.0], [59.012901, 310.0], [69.0336, 125.0], [71.012802, 197.0], [72.991997, 535.0], [73.028801, 410.0], [75.007896, 153.0], [81.033501, 123.0], [83.049202, 143.0], [85.028503, 209.0], [87.007797, 324.0], [95.049301, 298.0], [97.028397, 211.0], [97.0653, 168.0], [99.007797, 143.0], [99.044403, 179.0], [107.0495, 135.0], [109.028297, 121.0], [109.064796, 132.0], [111.043999, 201.0], [113.023903, 176.0], [113.059799, 140.0], [115.0392, 117.0], [121.065102, 241.0], [123.0448, 167.0], [123.080902, 200.0], [125.059998, 178.0], [135.0448, 124.0], [135.079895, 172.0], [137.060699, 149.0], [139.039307, 163.0], [139.075806, 218.0], [149.096695, 239.0], [151.075897, 221.0], [151.112198, 120.0], [153.055603, 160.0], [165.091904, 278.0], [167.107498, 180.0], [177.091705, 403.0], [179.070908, 144.0], [195.066605, 129.0], [195.101898, 233.0], [211.095901, 120.0], [221.080704, 140.0], [225.803101, 186.0], [239.092407, 287.0], [271.117615, 140.0], [297.099609, 203.0], [315.108795, 999.0], [315.145599, 615.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 150.0325 Da; putative annotation: Vanillic acid; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343204", "EXTRACTSCAN": "21665", "SCANS": "21665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rk9-5900000000-995cae9e65d7e7df4ccd"}, "peaks": [[57.033699, 24.0], [59.013, 316.0], [61.987598, 375.0], [71.0131, 323.0], [72.992302, 98.0], [73.029099, 24.0], [75.008003, 116.0], [78.958397, 33.0], [80.026199, 35.0], [85.028999, 293.0], [87.008202, 104.0], [89.024002, 20.0], [92.083702, 40.0], [95.013496, 108.0], [96.193802, 20.0], [96.959602, 116.0], [99.0084, 117.0], [108.021599, 999.0], [109.025101, 43.0], [112.956497, 38.0], [113.024498, 444.0], [114.951401, 149.0], [117.018997, 63.0], [120.902397, 18.0], [123.045097, 76.0], [129.018997, 37.0], [145.062302, 36.0], [152.011597, 780.0], [152.894394, 21.0], [153.014999, 27.0], [167.034897, 664.0], [168.037994, 43.0], [334.793915, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 275.1023 Da; putative annotation: N-ACETYLMURAMIC ACID; putative formula: C11H17NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC08_Hilic_neg:scan:2865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343205", "EXTRACTSCAN": "21666", "SCANS": "21666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5927100000-6195cce3e7782a1c6d00"}, "peaks": [[83.011002, 205.0], [89.025703, 698.0], [96.959396, 95.0], [100.0392, 241.0], [112.039597, 238.0], [124.038696, 215.0], [142.048706, 556.0], [154.050095, 160.0], [184.065002, 131.0], [202.072006, 91.0], [274.091187, 373.0], [312.181305, 284.0], [334.107605, 999.0], [434.807404, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 232.0733 Da; putative annotation: 2-(1,2-Dihydroxy-2-phenylethyl)-3-hydroxy-2,3-dihydropyran-6-one; putative formula: C13H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343206", "EXTRACTSCAN": "21667", "SCANS": "21667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06s9-9830000000-df70405036dd1527f445"}, "peaks": [[50.9757, 92.0], [59.012501, 664.0], [71.012398, 318.0], [72.991997, 144.0], [75.458, 124.0], [75.639603, 105.0], [85.028099, 946.0], [89.022903, 152.0], [94.614098, 128.0], [95.012703, 164.0], [99.007401, 183.0], [100.002403, 315.0], [113.023201, 999.0], [117.017502, 115.0], [123.043999, 204.0], [135.044296, 265.0], [139.701401, 108.0], [181.049805, 634.0], [181.086395, 263.0], [205.0867, 214.0], [221.011902, 173.0], [249.076202, 490.0], [249.385605, 145.0], [417.271301, 142.0], [420.754486, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 729.4085 Da; putative annotation: N/A; putative formula: C53H51N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "908.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343207", "EXTRACTSCAN": "21668", "SCANS": "21668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-5900020224-0b2932aedda46cc46db8"}, "peaks": [[68.7323, 87.0], [71.012497, 506.0], [73.028, 149.0], [83.012604, 56.0], [85.028, 168.0], [89.023003, 162.0], [99.007401, 74.0], [101.023102, 508.0], [103.038597, 92.0], [113.0233, 237.0], [122.868103, 48.0], [127.038101, 54.0], [131.033798, 73.0], [143.033203, 100.0], [145.050003, 66.0], [161.044403, 421.0], [163.059998, 97.0], [191.055099, 114.0], [206.695206, 50.0], [326.855713, 45.0], [570.343201, 432.0], [716.400085, 434.0], [848.442688, 483.0], [908.466614, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 40.0307 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E6_NEG:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343208", "EXTRACTSCAN": "21669", "SCANS": "21669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9240000000-d090846750af54a43a41"}, "peaks": [[57.0331, 208.0], [59.012501, 561.0], [66.117996, 99.0], [67.742599, 83.0], [69.033096, 115.0], [69.888298, 313.0], [69.891701, 77.0], [71.012497, 422.0], [71.048897, 113.0], [72.060699, 77.0], [72.991798, 198.0], [73.028198, 173.0], [75.007202, 387.0], [75.719498, 83.0], [77.0336, 82.0], [81.032799, 111.0], [83.048897, 255.0], [85.028, 168.0], [87.043701, 335.0], [95.048599, 109.0], [96.777901, 172.0], [97.064796, 128.0], [99.0439, 196.0], [101.023003, 343.0], [116.347198, 87.0], [125.0588, 96.0], [131.0336, 245.0], [153.054306, 180.0], [171.065399, 158.0], [215.091599, 131.0], [233.066193, 709.0], [233.102097, 999.0], [233.153702, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 240.1359 Da; putative annotation: N/A; putative formula: C13H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:6475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343209", "EXTRACTSCAN": "21670", "SCANS": "21670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9570000000-0fc00a6641fbbe2b3143"}, "peaks": [[51.014702, 57.0], [51.9426, 68.0], [56.074699, 70.0], [56.9412, 67.0], [57.294102, 62.0], [59.012901, 204.0], [63.488701, 71.0], [65.988602, 67.0], [71.0131, 228.0], [71.259697, 81.0], [79.675102, 79.0], [84.4412, 71.0], [89.024002, 474.0], [91.9132, 193.0], [96.886597, 79.0], [101.024101, 218.0], [109.798698, 83.0], [119.034897, 159.0], [125.024399, 129.0], [149.929901, 86.0], [178.966797, 82.0], [180.846695, 85.0], [184.829697, 87.0], [187.130493, 79.0], [192.7742, 83.0], [211.076202, 398.0], [229.086807, 999.0], [233.408905, 96.0], [325.479889, 98.0], [359.645294, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 158.0579 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343210", "EXTRACTSCAN": "21671", "SCANS": "21671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-9724000000-f05490ab313e9bd16f0a"}, "peaks": [[55.333599, 152.0], [59.012699, 270.0], [63.152599, 142.0], [67.172897, 134.0], [71.012703, 389.0], [75.007797, 296.0], [85.028397, 207.0], [87.007599, 216.0], [89.023499, 421.0], [101.023697, 180.0], [111.008102, 221.0], [113.023499, 231.0], [129.054901, 262.0], [134.666901, 144.0], [175.060104, 206.0], [191.082306, 661.0], [208.590897, 145.0], [220.851593, 181.0], [220.870895, 208.0], [263.109985, 198.0], [307.102112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 970.272 Da; putative annotation: N/A; putative formula: C42H58N12O-1S8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1167.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_GC11_01_8324:scan:268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343211", "EXTRACTSCAN": "21672", "SCANS": "21672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900010000-5ef86223ffebc9f3c835"}, "peaks": [[121.029602, 66.0], [138.033798, 10.0], [153.055298, 206.0], [167.034698, 16.0], [182.022507, 29.0], [197.045593, 999.0], [198.048798, 42.0], [583.166321, 153.0], [584.17157, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 934.5151 Da; putative annotation: N/A; putative formula: C47H74N4O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1113.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343212", "EXTRACTSCAN": "21673", "SCANS": "21673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1900002100-33080410407803046849"}, "peaks": [[71.016098, 181.0], [85.036201, 53.0], [89.024803, 218.0], [95.014999, 122.0], [99.0513, 81.0], [99.6045, 31.0], [101.023804, 207.0], [113.024902, 539.0], [115.042198, 44.0], [119.036598, 476.0], [125.022499, 31.0], [131.034897, 87.0], [139.003494, 64.0], [143.043198, 38.0], [146.993103, 31.0], [147.024094, 56.0], [149.0009, 22.0], [149.046707, 30.0], [161.045197, 210.0], [179.0569, 761.0], [350.555908, 29.0], [366.426086, 29.0], [367.234894, 41.0], [509.290588, 31.0], [518.372986, 34.0], [565.719727, 89.0], [566.667786, 29.0], [577.656128, 27.0], [593.808716, 35.0], [613.409302, 31.0], [681.438416, 816.0], [682.447388, 154.0], [709.407471, 49.0], [725.440186, 69.0], [725.488281, 33.0], [726.401123, 26.0], [753.423218, 244.0], [754.421875, 114.0], [755.433411, 30.0], [799.471191, 28.0], [889.481506, 238.0], [890.49353, 32.0], [920.47168, 29.0], [933.483093, 212.0], [934.495117, 111.0], [950.519104, 30.0], [1099.521118, 60.0], [1100.507568, 21.0], [1113.284424, 23.0], [1113.545288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 282.0958 Da; putative annotation: N/A; putative formula: C11H22O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_C_FrNEG:scan:3836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343213", "EXTRACTSCAN": "21674", "SCANS": "21674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-94f3b8be64d22ce48371"}, "peaks": [[58.005402, 65.0], [58.0056, 88.0], [58.005798, 70.0], [59.013, 94.0], [59.013199, 175.0], [59.013401, 255.0], [59.013599, 230.0], [59.013802, 140.0], [71.012703, 107.0], [71.012901, 329.0], [71.013199, 655.0], [71.013496, 999.0], [71.013802, 983.0], [71.014099, 625.0], [71.014397, 290.0], [71.014603, 67.0], [72.992302, 61.0], [72.992599, 107.0], [72.992897, 144.0], [72.993202, 116.0], [72.9935, 68.0], [73.029297, 76.0], [73.029602, 61.0], [83.013901, 67.0], [85.0289, 77.0], [85.029297, 125.0], [85.029602, 134.0], [85.029999, 90.0], [87.008698, 79.0], [87.009102, 66.0], [89.023499, 134.0], [89.023903, 264.0], [89.0243, 400.0], [89.024696, 386.0], [89.025101, 244.0], [89.025497, 111.0], [97.029198, 70.0], [97.029602, 72.0], [101.023399, 86.0], [101.023903, 152.0], [101.0243, 207.0], [101.024803, 171.0], [101.025299, 102.0], [113.023903, 89.0], [113.024498, 110.0], [113.025002, 82.0], [119.035004, 70.0], [130.0867, 84.0], [130.087402, 108.0], [130.088196, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE HYDRATE (delta mass: 222.0773 Da; putative annotation: N/A; putative formula: C7H15N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-rf:scan:6306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343214", "EXTRACTSCAN": "21675", "SCANS": "21675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vj-0103034940-2829512bd9a94fc5a17d"}, "peaks": [[141.017395, 268.0], [161.039505, 164.0], [323.103394, 805.0], [341.109314, 164.0], [425.099213, 60.0], [443.124207, 104.0], [485.138702, 104.0], [503.161102, 358.0], [538.038208, 60.0], [545.161682, 209.0], [587.179199, 268.0], [593.095886, 60.0], [604.81073, 60.0], [605.190979, 209.0], [628.756775, 60.0], [665.208496, 954.0], [707.24353, 268.0], [708.211914, 60.0], [710.866089, 60.0], [717.464905, 60.0], [725.301208, 60.0], [731.997009, 60.0], [735.346924, 60.0], [737.200317, 60.0], [739.789673, 60.0], [740.22937, 60.0], [747.005127, 60.0], [747.738892, 60.0], [749.24231, 462.0], [749.796387, 60.0], [754.726501, 60.0], [757.319397, 60.0], [757.868713, 60.0], [758.364014, 60.0], [761.715515, 104.0], [765.828613, 60.0], [767.116516, 60.0], [767.272217, 164.0], [767.731689, 60.0], [770.756409, 60.0], [779.238586, 60.0], [786.395081, 60.0], [786.907593, 60.0], [787.435913, 60.0], [792.218994, 60.0], [794.241699, 60.0], [799.764587, 60.0], [827.274109, 999.0], [887.30188, 104.0], [887.419128, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 48.014 Da; putative annotation: N/A; putative formula: C3N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No4_EtOH_65_1_748_sub:scan:428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343215", "EXTRACTSCAN": "21676", "SCANS": "21676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5900000000-738ebcd152f5281990ea"}, "peaks": [[60.373901, 218.0], [65.017097, 286.0], [69.0336, 218.0], [74.580704, 160.0], [75.729698, 150.0], [89.024399, 601.0], [124.017502, 223.0], [137.102005, 199.0], [138.055801, 165.0], [139.041901, 999.0], [139.085098, 325.0], [140.047302, 291.0], [153.017395, 184.0], [176.769196, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 76.0314 Da; putative annotation: N/A; putative formula: C6H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_D12:scan:924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343216", "EXTRACTSCAN": "21677", "SCANS": "21677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-055r-4930000000-d51912a9772df8c21e05"}, "peaks": [[50.480099, 56.0], [55.099201, 59.0], [57.033901, 62.0], [59.0107, 68.0], [59.013302, 714.0], [63.4762, 70.0], [68.925797, 58.0], [71.013298, 210.0], [77.248001, 71.0], [81.034203, 166.0], [86.121201, 68.0], [89.0242, 361.0], [93.034401, 215.0], [96.400597, 65.0], [97.065903, 110.0], [101.024101, 110.0], [109.066299, 174.0], [110.037598, 151.0], [113.023804, 97.0], [113.097504, 129.0], [115.040199, 263.0], [119.454399, 67.0], [128.250198, 61.0], [137.024506, 999.0], [148.832199, 72.0], [149.603806, 65.0], [153.128403, 135.0], [156.383698, 71.0], [163.040207, 88.0], [163.112595, 334.0], [165.019608, 111.0], [175.927902, 73.0], [180.043106, 325.0], [181.123993, 739.0], [195.066605, 331.0], [207.103302, 178.0], [210.054092, 177.0], [225.041504, 110.0], [225.077301, 557.0], [225.112793, 391.0], [225.1492, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sibiricose A5 (delta mass: 72.022 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_13_T10_NEG:scan:2741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343217", "EXTRACTSCAN": "21678", "SCANS": "21678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2900000000-fc202261a60acad99092"}, "peaks": [[71.012299, 175.0], [71.012901, 315.0], [71.013496, 434.0], [71.014, 363.0], [71.014603, 209.0], [85.027702, 163.0], [85.028503, 325.0], [85.029198, 481.0], [85.029999, 436.0], [85.030701, 270.0], [101.024696, 119.0], [113.022903, 229.0], [113.024002, 343.0], [113.0252, 324.0], [113.026299, 198.0], [132.018494, 233.0], [132.019897, 458.0], [132.021393, 671.0], [132.022797, 587.0], [132.024307, 347.0], [132.025696, 127.0], [134.033707, 216.0], [134.035202, 459.0], [134.036697, 713.0], [134.038101, 699.0], [134.039597, 445.0], [134.041107, 205.0], [160.0121, 329.0], [160.014008, 657.0], [160.0159, 999.0], [160.017807, 980.0], [160.019806, 626.0], [160.021698, 296.0], [175.035202, 155.0], [175.037399, 302.0], [175.039597, 441.0], [175.041794, 383.0], [175.044006, 227.0], [193.046494, 163.0], [193.048996, 274.0], [193.051498, 298.0], [193.054092, 194.0], [265.06369, 163.0], [265.06781, 293.0], [265.071899, 383.0], [265.075989, 284.0], [265.080109, 152.0], [325.088593, 126.0], [325.094208, 155.0], [325.099792, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 468.1492 Da; putative annotation: N/A; putative formula: C19H24N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_5_T10_NEG:scan:5515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343218", "EXTRACTSCAN": "21679", "SCANS": "21679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700000000-4d1b178e240506013cb0"}, "peaks": [[59.012798, 180.0], [59.013199, 194.0], [59.013699, 146.0], [71.011803, 150.0], [71.012398, 451.0], [71.013, 780.0], [71.013496, 999.0], [71.014099, 761.0], [71.014702, 431.0], [72.991898, 141.0], [72.9925, 175.0], [72.993103, 155.0], [85.029099, 131.0], [85.0298, 132.0], [87.0075, 151.0], [87.008202, 216.0], [87.009003, 217.0], [87.009804, 151.0], [89.023003, 241.0], [89.023804, 415.0], [89.024597, 476.0], [89.025398, 328.0], [89.026199, 132.0], [101.021599, 132.0], [101.022598, 346.0], [101.023598, 581.0], [101.024498, 669.0], [101.025497, 457.0], [101.026497, 230.0], [113.023903, 127.0], [119.033096, 184.0], [119.034401, 238.0], [119.035599, 223.0], [119.036797, 150.0], [143.033707, 188.0], [143.035294, 202.0], [143.036896, 151.0], [150.292694, 123.0], [161.043594, 128.0], [161.045593, 152.0], [161.047501, 132.0], [179.051605, 149.0], [179.053802, 250.0], [179.056107, 440.0], [179.058395, 307.0], [179.060593, 150.0], [188.648407, 123.0], [190.514999, 143.0], [310.287689, 123.0], [311.895691, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 56.0263 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343219", "EXTRACTSCAN": "21680", "SCANS": "21680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9330000000-45220f23223b005752b8"}, "peaks": [[57.0336, 62.0], [59.012901, 568.0], [69.033699, 68.0], [71.012901, 999.0], [72.991997, 87.0], [73.028503, 212.0], [75.007698, 232.0], [75.459396, 45.0], [81.928596, 51.0], [83.012802, 113.0], [83.049599, 46.0], [85.028603, 684.0], [87.002296, 44.0], [87.008003, 120.0], [87.044098, 65.0], [88.190804, 44.0], [89.023499, 183.0], [95.012802, 369.0], [95.049004, 53.0], [97.028503, 78.0], [99.044197, 177.0], [101.0233, 111.0], [105.452904, 49.0], [105.607597, 41.0], [109.028397, 55.0], [111.044502, 129.0], [113.023697, 77.0], [115.039398, 84.0], [123.008301, 63.0], [127.039398, 256.0], [136.497803, 47.0], [143.033401, 48.0], [145.050507, 177.0], [151.075302, 52.0], [155.034302, 57.0], [159.066193, 96.0], [171.065704, 61.0], [173.511093, 52.0], [190.852295, 54.0], [191.852905, 47.0], [197.063797, 49.0], [223.114502, 51.0], [223.136993, 138.0], [231.086899, 121.0], [248.944305, 60.0], [248.973801, 172.0], [249.061798, 328.0], [249.097595, 615.0], [249.125107, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 32.0177 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_4:scan:370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343220", "EXTRACTSCAN": "21681", "SCANS": "21681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9320000000-91fe920c081549d11034"}, "peaks": [[52.986401, 125.0], [57.030899, 301.0], [59.0098, 137.0], [62.646999, 146.0], [76.829903, 171.0], [77.768402, 144.0], [85.024803, 669.0], [87.003899, 999.0], [91.6605, 136.0], [124.731102, 154.0], [126.095299, 173.0], [129.012894, 254.0], [149.458298, 148.0], [159.023102, 249.0], [190.668198, 163.0], [209.058807, 799.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 18.9505 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El2243_25:scan:5925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343221", "EXTRACTSCAN": "21682", "SCANS": "21682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-6900000000-3f6213516a8ef4e97648"}, "peaks": [[57.0336, 30.0], [59.012699, 120.0], [71.012703, 59.0], [72.991997, 35.0], [74.997299, 12.0], [75.007599, 784.0], [75.011803, 14.0], [75.020103, 19.0], [76.010902, 36.0], [78.958099, 38.0], [79.956398, 16.0], [80.964104, 50.0], [83.012398, 11.0], [85.028397, 67.0], [87.007599, 83.0], [89.0233, 148.0], [96.968399, 93.0], [99.007599, 51.0], [101.023003, 25.0], [106.979202, 19.0], [111.007797, 22.0], [113.0233, 17.0], [117.018204, 12.0], [124.006203, 203.0], [129.018204, 192.0], [130.021698, 15.0], [130.991501, 34.0], [141.018402, 32.0], [152.001205, 106.0], [159.028702, 39.0], [177.039505, 260.0], [178.042801, 41.0], [179.043793, 10.0], [195.050003, 999.0], [195.101303, 12.0], [196.053604, 150.0], [196.073196, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 158.1098 Da; putative annotation: N/A; putative formula: C12H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_036:scan:2811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343222", "EXTRACTSCAN": "21683", "SCANS": "21683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9641000000-4416baff53367623ab4e"}, "peaks": [[57.033501, 968.0], [57.093399, 122.0], [59.012901, 999.0], [69.034103, 156.0], [71.049202, 218.0], [73.028397, 435.0], [75.007599, 709.0], [83.0494, 272.0], [85.028702, 154.0], [87.008499, 186.0], [95.048203, 145.0], [96.959198, 218.0], [97.028503, 146.0], [97.065002, 231.0], [99.044197, 237.0], [109.064697, 286.0], [111.044296, 166.0], [113.023003, 189.0], [121.064796, 239.0], [122.064598, 152.0], [123.080299, 157.0], [126.903702, 242.0], [133.101395, 173.0], [135.079697, 202.0], [137.058899, 166.0], [137.094406, 149.0], [167.107101, 266.0], [175.110703, 227.0], [177.090805, 147.0], [177.126297, 185.0], [185.132797, 236.0], [187.110992, 185.0], [189.089905, 156.0], [201.125504, 153.0], [203.105392, 276.0], [203.142807, 631.0], [205.123398, 149.0], [229.120193, 358.0], [229.162399, 266.0], [247.132599, 498.0], [273.152191, 135.0], [291.164612, 330.0], [333.952698, 158.0], [335.146912, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 494.2917 Da; putative annotation: N/A; putative formula: C28H50O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343223", "EXTRACTSCAN": "21684", "SCANS": "21684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3902010000-26ce2304cc9f6e746393"}, "peaks": [[51.007801, 142.0], [53.810101, 162.0], [59.013, 160.0], [71.013, 239.0], [83.303802, 158.0], [89.241699, 163.0], [90.4366, 177.0], [95.767097, 151.0], [101.004402, 161.0], [101.023598, 999.0], [113.023697, 191.0], [120.060501, 147.0], [122.7145, 151.0], [126.921204, 157.0], [130.233398, 198.0], [135.216705, 162.0], [143.034698, 205.0], [151.733307, 145.0], [161.044907, 277.0], [162.340393, 155.0], [163.061005, 327.0], [184.468506, 172.0], [256.007202, 170.0], [303.507294, 528.0], [338.739807, 154.0], [340.678192, 155.0], [483.298401, 201.0], [539.661621, 157.0], [580.998901, 170.0], [590.238525, 221.0], [629.355774, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1192.5147 Da; putative annotation: N/A; putative formula: C82H72N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1355.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343224", "EXTRACTSCAN": "21685", "SCANS": "21685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r09-9700000000-18d7034e061c528e4758"}, "peaks": [[59.012501, 999.0], [59.0154, 82.0], [71.012497, 413.0], [73.028, 158.0], [81.033302, 68.0], [84.067802, 52.0], [85.028198, 359.0], [87.007202, 375.0], [89.023102, 239.0], [90.830902, 56.0], [94.570099, 50.0], [97.028198, 97.0], [99.007401, 108.0], [101.023003, 411.0], [103.038597, 189.0], [113.023003, 371.0], [115.037598, 65.0], [119.033501, 93.0], [121.464104, 56.0], [124.272301, 53.0], [125.023003, 157.0], [127.038902, 307.0], [137.023102, 73.0], [143.033707, 150.0], [145.049698, 84.0], [145.684692, 60.0], [163.060196, 232.0], [197.696899, 64.0], [205.070801, 94.0], [220.967194, 57.0], [271.87619, 60.0], [286.202393, 62.0], [489.74649, 67.0], [780.597595, 66.0], [1156.046875, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 371.1779 Da; putative annotation: N/A; putative formula: C18H31NO3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343225", "EXTRACTSCAN": "21686", "SCANS": "21686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9500000000-c2c837edc9ce45a46239"}, "peaks": [[57.0331, 117.0], [59.012402, 338.0], [62.0797, 106.0], [67.1278, 121.0], [67.307198, 117.0], [71.012299, 157.0], [72.9916, 229.0], [73.079498, 139.0], [80.934196, 110.0], [85.028, 512.0], [91.792198, 146.0], [95.012299, 255.0], [113.023003, 999.0], [175.023605, 188.0], [193.034607, 349.0], [519.280212, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 332.0467 Da; putative annotation: N/A; putative formula: C15H12N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:11356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343226", "EXTRACTSCAN": "21687", "SCANS": "21687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0203-9821020000-c872cf499665f33e0f11"}, "peaks": [[63.601501, 314.0], [64.928703, 322.0], [66.548401, 442.0], [69.927902, 333.0], [73.618301, 356.0], [83.049599, 507.0], [84.1912, 357.0], [91.448898, 382.0], [91.914398, 871.0], [112.985497, 710.0], [121.001099, 375.0], [121.029404, 999.0], [146.778503, 426.0], [161.358307, 360.0], [163.451401, 364.0], [179.071396, 592.0], [205.087204, 487.0], [296.405914, 416.0], [327.122894, 828.0], [453.307892, 420.0], [549.952026, 511.0], [589.439697, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 200.1044 Da; putative annotation: N/A; putative formula: C10H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343227", "EXTRACTSCAN": "21688", "SCANS": "21688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-5910000000-895378e8ee5a5b894a0a"}, "peaks": [[59.013901, 824.0], [65.003304, 86.0], [69.0345, 82.0], [71.014, 478.0], [71.050201, 116.0], [73.029701, 110.0], [85.029503, 64.0], [87.045197, 776.0], [89.024498, 599.0], [91.460197, 150.0], [95.050499, 81.0], [97.029503, 223.0], [101.024498, 220.0], [109.029503, 111.0], [111.008904, 161.0], [113.024803, 96.0], [121.0298, 87.0], [123.045303, 65.0], [125.024803, 92.0], [125.096497, 70.0], [131.035294, 168.0], [135.045395, 91.0], [137.024399, 372.0], [138.032303, 435.0], [139.003906, 285.0], [139.112793, 137.0], [141.018799, 107.0], [145.030106, 85.0], [146.037903, 146.0], [149.045502, 251.0], [151.039902, 207.0], [151.060806, 79.0], [153.055801, 73.0], [161.082108, 92.0], [164.048492, 96.0], [167.050598, 66.0], [179.071701, 198.0], [181.050995, 496.0], [181.086807, 63.0], [182.058304, 277.0], [183.066101, 986.0], [199.098007, 209.0], [201.113495, 999.0], [237.077393, 73.0], [259.025696, 70.0], [285.006714, 72.0], [309.044708, 68.0], [344.111298, 76.0], [351.013397, 74.0], [450.995697, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 184.1257 Da; putative annotation: N/A; putative formula: C14H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_067:scan:3579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343228", "EXTRACTSCAN": "21689", "SCANS": "21689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9432000000-c8e5cc2bf99ceef1dfda"}, "peaks": [[57.0336, 954.0], [59.012798, 999.0], [71.012398, 218.0], [72.991798, 675.0], [73.028702, 412.0], [80.915398, 191.0], [83.0485, 239.0], [85.028702, 282.0], [87.007401, 380.0], [97.028297, 385.0], [99.043297, 320.0], [109.065002, 299.0], [111.043404, 248.0], [121.004997, 202.0], [121.0653, 300.0], [125.061302, 304.0], [149.094894, 195.0], [161.0961, 264.0], [175.109894, 316.0], [187.110397, 281.0], [189.128693, 274.0], [201.127304, 208.0], [203.105499, 257.0], [203.1436, 278.0], [204.858597, 192.0], [271.167114, 354.0], [289.181213, 717.0], [315.181, 200.0], [333.176086, 475.0], [377.170502, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 183.1309 Da; putative annotation: N/A; putative formula: C9H18N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL2:scan:697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343229", "EXTRACTSCAN": "21690", "SCANS": "21690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-0dbefc3fdab473051129"}, "peaks": [[61.988602, 41.0], [107.036102, 144.0], [108.044899, 72.0], [112.984596, 74.0], [115.038696, 864.0], [115.077103, 112.0], [122.0606, 307.0], [124.0438, 77.0], [129.058105, 178.0], [138.056198, 163.0], [142.086197, 41.0], [150.055893, 979.0], [153.068405, 280.0], [165.064606, 223.0], [166.050507, 336.0], [168.065704, 999.0], [203.088806, 99.0], [259.107605, 224.0], [351.185211, 98.0], [351.208008, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ACETIC ACID (delta mass: 153.0283 Da; putative annotation: N/A; putative formula: C4H3N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:4061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343230", "EXTRACTSCAN": "21691", "SCANS": "21691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-3491000000-349fe7dd8a014f89b392"}, "peaks": [[59.012798, 333.0], [61.984798, 999.0], [63.139801, 285.0], [68.9963, 285.0], [85.022301, 285.0], [87.003403, 285.0], [94.979401, 285.0], [96.988297, 285.0], [99.037804, 285.0], [106.915901, 285.0], [107.042297, 285.0], [111.044197, 285.0], [113.018204, 285.0], [114.046898, 285.0], [115.0382, 285.0], [135.040298, 285.0], [143.042007, 285.0], [151.044205, 285.0], [162.6465, 285.0], [170.034195, 285.0], [177.033798, 285.0], [179.034698, 285.0], [181.054306, 285.0], [193.066299, 285.0], [207.131393, 285.0], [209.069595, 285.0], [211.129105, 285.0], [213.001694, 285.0], [213.110504, 285.0], [215.016602, 285.0], [239.047104, 333.0], [251.125198, 285.0], [252.0905, 285.0], [255.0625, 285.0], [265.06601, 285.0], [267.060394, 333.0], [267.230408, 285.0], [270.086792, 285.0], [281.100891, 666.0], [282.254303, 285.0], [282.821198, 285.0], [283.1073, 999.0], [284.587097, 285.0], [285.104187, 333.0], [290.023193, 285.0], [293.142914, 285.0], [299.174805, 333.0], [302.098999, 285.0], [309.071198, 285.0], [327.116608, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 66.0087 Da; putative annotation: N/A; putative formula: H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:5907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343231", "EXTRACTSCAN": "21692", "SCANS": "21692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9440000000-148b17a52d4bf485c76e"}, "peaks": [[43.0154, 101.0], [44.997299, 101.0], [55.016201, 86.0], [57.037998, 86.0], [57.830399, 86.0], [58.006802, 86.0], [58.834999, 86.0], [59.013, 302.0], [59.2887, 86.0], [60.016998, 86.0], [67.016899, 86.0], [69.032501, 86.0], [70.797501, 86.0], [71.012802, 302.0], [73.027199, 402.0], [78.955597, 635.0], [80.765297, 101.0], [81.0308, 201.0], [83.0112, 402.0], [85.022003, 101.0], [87.009598, 201.0], [89.020302, 503.0], [91.447197, 86.0], [96.967003, 503.0], [101.023201, 503.0], [111.010803, 101.0], [112.139, 86.0], [113.020203, 402.0], [115.040199, 101.0], [119.030998, 201.0], [125.019897, 101.0], [138.983505, 86.0], [143.038696, 86.0], [151.108002, 86.0], [160.964005, 101.0], [166.970703, 101.0], [179.054703, 86.0], [190.958206, 86.0], [192.981293, 86.0], [219.062698, 86.0], [220.970093, 101.0], [228.024002, 86.0], [240.2612, 86.0], [240.897705, 86.0], [241.0112, 201.0], [253.044006, 101.0], [259.021088, 999.0], [280.240692, 86.0], [281.246185, 644.0], [283.264893, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 160.0384 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343232", "EXTRACTSCAN": "21693", "SCANS": "21693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9600000000-69968445ab124c416c62"}, "peaks": [[41.003502, 86.0], [44.995499, 300.0], [51.021099, 86.0], [57.033901, 86.0], [59.0121, 887.0], [59.800701, 86.0], [61.015301, 86.0], [63.542801, 86.0], [71.011902, 401.0], [73.030998, 100.0], [75.009102, 300.0], [78.9608, 86.0], [81.032303, 200.0], [83.010201, 86.0], [85.024803, 787.0], [87.007301, 300.0], [89.023201, 601.0], [95.013496, 200.0], [97.024002, 100.0], [97.159798, 86.0], [99.006699, 300.0], [101.022102, 501.0], [102.024696, 86.0], [102.684402, 86.0], [111.006699, 200.0], [112.678703, 86.0], [113.022102, 999.0], [115.037598, 86.0], [119.031403, 401.0], [119.260002, 86.0], [125.021896, 100.0], [129.019608, 100.0], [131.037201, 100.0], [141.019302, 86.0], [143.032394, 86.0], [147.033401, 86.0], [149.039093, 86.0], [153.018295, 86.0], [159.028702, 200.0], [163.062805, 86.0], [177.039398, 100.0], [201.033707, 86.0], [221.067001, 86.0], [247.067001, 86.0], [279.228699, 200.0], [338.044189, 86.0], [339.197601, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 249.049 Da; putative annotation: N/A; putative formula: C11H12N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:3651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343233", "EXTRACTSCAN": "21694", "SCANS": "21694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8901000000-d7a2d6d1b2d745cc3afb"}, "peaks": [[57.0308, 214.0], [59.0112, 500.0], [61.990799, 999.0], [71.012001, 500.0], [72.989098, 214.0], [74.030197, 250.0], [85.023697, 250.0], [86.025703, 250.0], [87.011398, 250.0], [88.002602, 999.0], [88.788803, 214.0], [89.022003, 749.0], [90.027298, 250.0], [101.017998, 749.0], [102.024803, 214.0], [113.023804, 999.0], [114.027, 500.0], [119.034698, 500.0], [120.034897, 250.0], [124.041901, 214.0], [131.034103, 250.0], [143.027603, 214.0], [144.941605, 214.0], [158.952606, 214.0], [160.035294, 214.0], [161.037796, 250.0], [169.986801, 214.0], [177.041397, 214.0], [179.063004, 250.0], [180.057297, 250.0], [187.519806, 214.0], [188.2827, 214.0], [301.986786, 214.0], [312.159912, 214.0], [312.952515, 214.0], [367.347687, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 396.175 Da; putative annotation: N/A; putative formula: C18H29N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_02_T10_NEG:scan:7630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343234", "EXTRACTSCAN": "21695", "SCANS": "21695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9420000000-1412ff564a2ab052d74a"}, "peaks": [[58.005402, 102.0], [58.005798, 104.0], [59.012501, 198.0], [59.012901, 323.0], [59.013401, 342.0], [59.013802, 226.0], [71.011803, 142.0], [71.012398, 446.0], [71.013, 771.0], [71.013496, 999.0], [71.014099, 769.0], [71.014702, 439.0], [71.015198, 132.0], [72.991501, 102.0], [72.992104, 224.0], [72.992699, 347.0], [72.993301, 346.0], [72.993896, 161.0], [83.013496, 113.0], [83.014198, 106.0], [85.028503, 248.0], [85.029297, 351.0], [85.029999, 290.0], [85.0308, 133.0], [87.009201, 103.0], [89.024002, 112.0], [89.024803, 112.0], [101.021797, 138.0], [101.022697, 350.0], [101.023697, 579.0], [101.024696, 657.0], [101.025597, 456.0], [101.026604, 239.0], [113.023003, 129.0], [113.024101, 174.0], [113.0252, 165.0], [113.026398, 107.0], [143.080994, 107.0], [143.082703, 146.0], [143.084305, 139.0], [194.684998, 101.0], [221.061096, 233.0], [221.064194, 410.0], [221.067307, 529.0], [221.070404, 400.0], [221.073502, 221.0], [294.956696, 116.0], [294.961487, 104.0], [485.193298, 135.0], [485.203491, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,4-Butanetriol (delta mass: 316.1316 Da; putative annotation: N/A; putative formula: C11H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_035:scan:3876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343235", "EXTRACTSCAN": "21696", "SCANS": "21696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9100000000-f7f37a1375a5ccb938e9"}, "peaks": [[57.033798, 413.0], [59.013, 778.0], [73.028503, 999.0], [87.007896, 428.0], [87.044701, 483.0], [116.927399, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 111.1511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep1:scan:4002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343236", "EXTRACTSCAN": "21697", "SCANS": "21697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0093000000-c4394647023220d6b744"}, "peaks": [[59.013901, 18.0], [61.123199, 12.0], [72.3283, 14.0], [82.969704, 13.0], [87.008797, 16.0], [91.121101, 13.0], [95.797401, 15.0], [109.022697, 14.0], [147.7854, 13.0], [163.900803, 17.0], [202.068802, 13.0], [202.078796, 999.0], [202.957199, 14.0], [203.082199, 138.0], [250.953094, 13.0], [255.196106, 16.0], [267.232605, 21.0], [267.893494, 13.0], [276.769012, 13.0], [295.228302, 44.0], [313.128693, 31.0], [313.165588, 65.0], [313.202301, 39.0], [313.238586, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 574.5831 Da; putative annotation: N/A; putative formula: C43H74O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.606000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:13034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343237", "EXTRACTSCAN": "21698", "SCANS": "21698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-1090000000-e2bf6b605ebbda111a36"}, "peaks": [[78.958801, 360.0], [96.969398, 93.0], [149.336594, 14.0], [149.347198, 11.0], [152.995804, 281.0], [223.001602, 156.0], [241.012405, 629.0], [242.016098, 13.0], [253.217804, 34.0], [255.233505, 999.0], [256.23761, 31.0], [259.022705, 67.0], [279.233612, 991.0], [279.272186, 11.0], [280.237, 42.0], [280.368103, 10.0], [281.248901, 68.0], [282.252808, 36.0], [283.256012, 25.0], [297.038605, 59.0], [315.049286, 35.0], [391.226898, 143.0], [415.229614, 16.0], [553.280884, 76.0], [571.290405, 16.0], [577.285889, 13.0], [697.217773, 10.0], [833.519897, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 550.3281 Da; putative annotation: N/A; putative formula: C31H38N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.389000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343238", "EXTRACTSCAN": "21699", "SCANS": "21699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-5910100000-3ffa92b57766c08719c4"}, "peaks": [[55.018002, 40.0], [57.033798, 51.0], [59.0131, 544.0], [69.034203, 54.0], [71.013199, 218.0], [73.0289, 265.0], [83.013298, 54.0], [85.028999, 209.0], [86.000397, 128.0], [87.003899, 45.0], [87.008301, 312.0], [87.044899, 129.0], [89.024101, 79.0], [94.305199, 50.0], [101.0242, 144.0], [103.0401, 193.0], [113.024597, 65.0], [115.040001, 304.0], [119.0354, 52.0], [127.040001, 121.0], [131.034805, 425.0], [143.034698, 503.0], [145.050903, 150.0], [163.061295, 354.0], [169.123306, 999.0], [178.503998, 72.0], [195.139099, 61.0], [197.154297, 392.0], [205.072098, 359.0], [215.164398, 60.0], [245.4561, 49.0], [247.082306, 62.0], [252.260193, 54.0], [437.762299, 56.0], [479.249786, 502.0], [507.278107, 181.0], [640.918518, 61.0], [677.402527, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phomalone (delta mass: 44.0442 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_MOCK_48HRS_E_LIPID_048_NEG_24April17_Polaroid_HSST-T3-A923:scan:16100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343239", "EXTRACTSCAN": "21700", "SCANS": "21700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290000000-c80eb9e285f0f157c770"}, "peaks": [[99.0821, 131.0], [134.6922, 268.0], [142.197998, 397.0], [149.997498, 246.0], [151.230606, 269.0], [155.274307, 108.0], [161.260193, 153.0], [184.445496, 151.0], [191.224396, 277.0], [199.118607, 197.0], [208.068695, 638.0], [209.096497, 202.0], [210.317307, 340.0], [225.282593, 585.0], [227.3871, 604.0], [236.030701, 327.0], [237.2742, 434.0], [239.191406, 359.0], [251.003006, 127.0], [253.099701, 999.0], [254.158401, 285.0], [254.984207, 251.0], [267.146912, 588.0], [269.453308, 217.0], [270.186188, 345.0], [275.045593, 158.0], [278.251007, 505.0], [279.151611, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 132.0162 Da; putative annotation: N/A; putative formula: C5H9PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV4_3:scan:7908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343240", "EXTRACTSCAN": "21701", "SCANS": "21701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0891000000-62d519e4e5a57b0550cf"}, "peaks": [[53.677399, 15.0], [54.719601, 19.0], [66.494499, 16.0], [71.226898, 42.0], [81.765404, 20.0], [117.396797, 18.0], [121.4729, 18.0], [130.015594, 69.0], [131.012695, 156.0], [134.439499, 18.0], [137.919495, 19.0], [146.009506, 20.0], [174.022705, 303.0], [175.019806, 999.0], [177.015396, 26.0], [202.993393, 39.0], [217.033493, 40.0], [218.032898, 87.0], [219.024399, 29.0], [220.983597, 22.0], [244.024597, 90.0], [245.023605, 93.0], [247.0, 47.0], [260.019287, 21.0], [262.039307, 74.0], [263.03479, 143.0], [266.983795, 263.0], [286.993408, 90.0], [288.035004, 321.0], [289.029602, 445.0], [290.034088, 25.0], [306.980408, 69.0], [307.194489, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sotalol (delta mass: 18.0166 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_QC-NIST_L_144_NEG_13Oct16_Lola-WCSH8005:scan:367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343241", "EXTRACTSCAN": "21702", "SCANS": "21702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1490000000-3949705b2dbf4e672334"}, "peaks": [[71.160301, 53.0], [73.193298, 28.0], [87.068001, 46.0], [95.211601, 21.0], [97.154701, 156.0], [99.109299, 33.0], [101.161903, 46.0], [111.124802, 30.0], [113.226898, 30.0], [115.169998, 37.0], [116.100304, 49.0], [127.084999, 25.0], [129.179703, 85.0], [131.107895, 61.0], [137.119995, 19.0], [139.096603, 30.0], [140.752396, 29.0], [143.061203, 25.0], [145.144501, 41.0], [153.208694, 47.0], [155.144501, 55.0], [157.110199, 130.0], [159.259903, 54.0], [167.167801, 12.0], [169.091003, 25.0], [171.069901, 45.0], [173.201996, 21.0], [175.176895, 39.0], [184.198196, 11.0], [185.220093, 87.0], [187.257202, 38.0], [193.335403, 14.0], [199.188004, 61.0], [201.030396, 64.0], [215.141296, 42.0], [217.2155, 23.0], [224.983002, 20.0], [227.229004, 143.0], [229.106995, 260.0], [231.0215, 103.0], [233.014496, 12.0], [245.136993, 308.0], [246.320694, 18.0], [253.085907, 59.0], [255.289993, 31.0], [259.207306, 52.0], [271.103607, 999.0], [271.950714, 74.0], [288.578796, 20.0], [289.346008, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-(1,2,3,6-tetrahydropyridin-4-yl)-1H-indole (delta mass: 79.9462 Da; putative annotation: N/A; putative formula: HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_56NEG:scan:5733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343242", "EXTRACTSCAN": "21703", "SCANS": "21703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0094000000-be81ccef80f8d0f8a2c5"}, "peaks": [[79.957901, 39.0], [96.960602, 25.0], [211.078598, 17.0], [212.085693, 21.0], [227.109695, 999.0], [263.167511, 18.0], [307.067291, 506.0], [307.161591, 39.0], [307.194702, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 332.2354 Da; putative annotation: N/A; putative formula: C21H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343243", "EXTRACTSCAN": "21704", "SCANS": "21704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05j0-9620100000-c00da750fb1a3ea38778"}, "peaks": [[57.033901, 138.0], [59.013302, 455.0], [61.987801, 318.0], [68.997597, 224.0], [71.013496, 614.0], [73.028999, 999.0], [78.958702, 214.0], [79.957001, 769.0], [80.964897, 580.0], [81.952904, 219.0], [82.960701, 157.0], [83.049896, 176.0], [85.029198, 507.0], [87.0084, 733.0], [92.044296, 126.0], [95.050003, 446.0], [97.029701, 146.0], [101.021797, 147.0], [107.044701, 308.0], [111.0364, 180.0], [121.050301, 244.0], [123.029198, 175.0], [125.045502, 133.0], [135.030396, 301.0], [137.0466, 191.0], [149.047897, 280.0], [151.063202, 198.0], [152.983505, 131.0], [161.048492, 172.0], [161.085297, 397.0], [163.063904, 320.0], [167.060501, 149.0], [173.049698, 144.0], [174.0578, 165.0], [179.133194, 615.0], [187.066498, 176.0], [191.0616, 354.0], [203.099396, 236.0], [227.101898, 161.0], [231.171097, 126.0], [259.170288, 495.0], [261.186707, 283.0], [283.207794, 518.0], [325.217499, 345.0], [333.206299, 377.0], [401.230011, 126.0], [415.246704, 260.0], [427.248291, 346.0], [445.259705, 125.0], [523.291687, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 682.6188 Da; putative annotation: N/A; putative formula: C46H83OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "861.675000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC27_MSMS_850_950:scan:3644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343244", "EXTRACTSCAN": "21705", "SCANS": "21705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-8901300020-bf4f038ac7e08a89ad60"}, "peaks": [[66.167198, 11.0], [71.0131, 650.0], [72.0448, 18.0], [72.992401, 24.0], [73.028603, 15.0], [78.958397, 356.0], [83.013603, 17.0], [85.028999, 80.0], [87.008202, 19.0], [89.024002, 999.0], [92.077797, 32.0], [95.013496, 20.0], [101.0243, 576.0], [112.985497, 101.0], [113.024399, 348.0], [119.035004, 575.0], [119.043297, 26.0], [131.035294, 50.0], [138.340607, 13.0], [143.034897, 68.0], [149.0457, 31.0], [161.0457, 67.0], [168.043198, 195.0], [179.056198, 201.0], [181.580002, 13.0], [182.351807, 13.0], [264.56131, 12.0], [309.316803, 210.0], [337.31189, 15.0], [350.342194, 13.0], [354.338287, 23.0], [355.322693, 126.0], [380.351013, 24.0], [410.364502, 985.0], [636.594971, 27.0], [654.608521, 103.0], [801.653015, 137.0], [802.653076, 49.0], [816.658386, 498.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 144.0613 Da; putative annotation: N/A; putative formula: C7H12OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343245", "EXTRACTSCAN": "21706", "SCANS": "21706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-9feebb11bd91d76bc6b0"}, "peaks": [[59.014599, 369.0], [59.021999, 999.0], [71.014198, 318.0], [85.029602, 95.0], [89.026199, 485.0], [99.046501, 205.0], [101.034698, 414.0], [163.059601, 351.0], [163.084793, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 266.1011 Da; putative annotation: N/A; putative formula: C11H22O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343246", "EXTRACTSCAN": "21707", "SCANS": "21707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9600000000-1f0f4493a58e0fe189f6"}, "peaks": [[59.0131, 136.0], [59.0196, 271.0], [71.015701, 198.0], [71.023399, 297.0], [85.029602, 217.0], [89.024498, 999.0], [101.0252, 473.0], [119.036301, 257.0], [161.047302, 821.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 288.1577 Da; putative annotation: N/A; putative formula: C15H28OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_1:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343247", "EXTRACTSCAN": "21708", "SCANS": "21708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9400000000-1aff0f15b53b8c51a9b4"}, "peaks": [[54.569599, 295.0], [59.013, 859.0], [61.987202, 424.0], [68.994499, 571.0], [71.012802, 747.0], [72.992401, 409.0], [73.028603, 999.0], [80.963997, 475.0], [83.049599, 465.0], [85.028503, 767.0], [87.007896, 894.0], [95.0494, 419.0], [97.028503, 558.0], [99.044296, 720.0], [101.023499, 593.0], [103.593597, 311.0], [112.984596, 594.0], [113.023499, 420.0], [121.064903, 431.0], [125.059898, 496.0], [139.039398, 408.0], [149.059998, 376.0], [153.436798, 319.0], [165.055298, 318.0], [213.0961, 371.0], [225.031601, 415.0], [303.122711, 375.0], [305.164093, 450.0], [423.162903, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 298.2503 Da; putative annotation: N/A; putative formula: C18H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343248", "EXTRACTSCAN": "21709", "SCANS": "21709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-5906000000-e4251fbe66f36a7aeea9"}, "peaks": [[55.017899, 14.0], [57.033501, 15.0], [59.012901, 291.0], [60.900101, 11.0], [66.973099, 11.0], [71.0131, 215.0], [72.0448, 13.0], [72.844704, 10.0], [73.028801, 47.0], [74.514297, 17.0], [77.451698, 11.0], [83.0131, 15.0], [85.0289, 140.0], [86.0606, 13.0], [89.023804, 140.0], [97.029099, 16.0], [98.060699, 15.0], [101.024101, 80.0], [109.029701, 42.0], [110.739197, 10.0], [119.035103, 16.0], [140.071899, 77.0], [143.107407, 17.0], [171.138901, 485.0], [172.475006, 12.0], [176.578598, 11.0], [184.170502, 511.0], [184.187195, 17.0], [194.103104, 244.0], [196.446701, 10.0], [198.964401, 11.0], [199.170105, 11.0], [208.169495, 18.0], [226.181107, 22.0], [239.884293, 15.0], [242.213806, 14.0], [256.191315, 16.0], [270.206696, 80.0], [330.229614, 64.0], [348.239014, 999.0], [356.634796, 11.0], [469.685303, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 153.0482 Da; putative annotation: N/A; putative formula: C5H7N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_4_2:scan:2011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343249", "EXTRACTSCAN": "21710", "SCANS": "21710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0333291000-06f7659d40c61338d016"}, "peaks": [[71.015198, 94.0], [101.028503, 100.0], [113.023201, 26.0], [119.033501, 81.0], [161.047607, 316.0], [179.055099, 416.0], [221.067902, 999.0], [281.088013, 125.0], [341.104401, 345.0], [383.119293, 585.0], [425.117889, 205.0], [485.151306, 438.0], [545.159302, 116.0], [545.170898, 261.0], [546.169922, 233.0], [550.770325, 234.0], [594.682007, 61.0], [594.789795, 121.0], [596.180115, 790.0], [596.19812, 608.0], [596.681091, 304.0], [647.205383, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 318.1677 Da; putative annotation: 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside; putative formula: C15H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:10722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343250", "EXTRACTSCAN": "21711", "SCANS": "21711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-7912000000-04424923e8ff2af394c2"}, "peaks": [[51.273701, 219.0], [52.2635, 215.0], [53.573898, 214.0], [55.986301, 216.0], [59.013, 999.0], [71.0131, 636.0], [71.326202, 197.0], [83.769203, 257.0], [86.714401, 218.0], [88.833099, 216.0], [89.024002, 849.0], [89.517403, 254.0], [91.913498, 511.0], [101.0242, 900.0], [103.039902, 359.0], [107.898697, 243.0], [111.133102, 239.0], [125.024498, 495.0], [130.163605, 258.0], [133.345505, 258.0], [137.024307, 386.0], [143.034698, 274.0], [143.214493, 325.0], [152.011597, 241.0], [152.554001, 253.0], [157.014297, 256.0], [163.061005, 504.0], [169.014297, 825.0], [175.112793, 294.0], [225.535004, 301.0], [256.401093, 241.0], [275.019714, 339.0], [300.998688, 816.0], [304.951904, 265.0], [306.749908, 272.0], [360.324493, 312.0], [382.393799, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 192.064 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343251", "EXTRACTSCAN": "21712", "SCANS": "21712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4r-9643000000-ad7242e4fae6bd05c014"}, "peaks": [[59.0126, 296.0], [60.814602, 69.0], [61.425098, 66.0], [69.810303, 69.0], [71.012604, 476.0], [72.991898, 86.0], [73.028297, 234.0], [75.0075, 218.0], [75.451103, 72.0], [76.151901, 72.0], [77.534302, 67.0], [81.282898, 61.0], [85.028297, 710.0], [87.0075, 302.0], [89.023201, 143.0], [95.012604, 69.0], [97.028099, 75.0], [98.297302, 70.0], [99.007698, 187.0], [99.043999, 78.0], [101.0233, 243.0], [107.214996, 77.0], [108.915802, 78.0], [111.007401, 104.0], [112.015503, 177.0], [113.023201, 473.0], [124.319603, 77.0], [127.0392, 451.0], [134.568298, 76.0], [143.033997, 214.0], [143.554398, 75.0], [147.318298, 97.0], [170.611298, 81.0], [177.076096, 195.0], [207.050293, 91.0], [217.412201, 911.0], [217.425095, 193.0], [258.894501, 82.0], [259.093414, 162.0], [288.914612, 72.0], [295.661499, 71.0], [305.409393, 70.0], [307.102203, 83.0], [353.109314, 999.0], [353.147003, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 268.0946 Da; putative annotation: N/A; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:4927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343252", "EXTRACTSCAN": "21713", "SCANS": "21713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-3950000000-8eed6ef459cc80eaa8e2"}, "peaks": [[59.013199, 184.0], [59.2561, 98.0], [66.086601, 109.0], [67.238297, 101.0], [71.013298, 360.0], [80.038902, 111.0], [85.029099, 136.0], [89.024101, 239.0], [101.0243, 388.0], [104.915901, 123.0], [106.026604, 108.0], [113.0243, 211.0], [119.035202, 119.0], [121.352997, 113.0], [131.035202, 227.0], [146.748505, 132.0], [147.662506, 127.0], [159.030304, 218.0], [161.046005, 463.0], [174.955795, 812.0], [179.056305, 123.0], [242.943893, 195.0], [253.675293, 127.0], [265.959991, 115.0], [269.006989, 114.0], [269.102814, 999.0], [270.106903, 330.0], [309.834503, 119.0], [401.144592, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 604.3767 Da; putative annotation: N/A; putative formula: C38H52O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1269.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_RA11_01_8473:scan:364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343253", "EXTRACTSCAN": "21714", "SCANS": "21714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-2562209000-e84e59472e39585128af"}, "peaks": [[85.031303, 118.0], [89.023903, 364.0], [99.010201, 42.0], [101.024803, 134.0], [113.024902, 365.0], [114.028801, 46.0], [119.038498, 168.0], [125.0252, 66.0], [131.035904, 155.0], [137.024399, 85.0], [143.033798, 106.0], [149.0448, 157.0], [161.044907, 389.0], [162.0513, 65.0], [179.055298, 315.0], [180.0625, 44.0], [221.0672, 702.0], [222.070404, 157.0], [223.071701, 39.0], [263.075989, 293.0], [264.077606, 51.0], [323.104797, 75.0], [365.110992, 50.0], [383.121704, 433.0], [384.119385, 148.0], [385.128296, 90.0], [423.326294, 495.0], [424.333008, 347.0], [425.332611, 162.0], [485.153595, 58.0], [617.374512, 999.0], [618.372498, 984.0], [619.379028, 530.0], [620.379883, 105.0], [647.209778, 289.0], [648.209473, 231.0], [649.202515, 90.0], [701.398315, 40.0], [702.408386, 57.0], [899.472473, 41.0], [1086.522827, 157.0], [1087.526245, 219.0], [1088.553345, 77.0], [1223.576172, 257.0], [1224.573486, 87.0], [1265.577393, 60.0], [1266.58667, 236.0], [1267.592773, 340.0], [1268.524414, 42.0], [1268.599487, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 102.0316 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-2-E010_IR002_211:scan:4794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343254", "EXTRACTSCAN": "21715", "SCANS": "21715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9300000000-217830afbd2a92117c1e"}, "peaks": [[55.5606, 70.0], [59.012199, 862.0], [59.135399, 73.0], [71.012299, 999.0], [85.027802, 116.0], [89.022797, 808.0], [101.022797, 445.0], [111.043297, 99.0], [113.023102, 190.0], [131.033493, 186.0], [176.744095, 98.0], [203.651505, 117.0], [233.556503, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 118.0267 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-02:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343255", "EXTRACTSCAN": "21716", "SCANS": "21716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-6910000000-01c9eabc13bf53efa146"}, "peaks": [[59.013199, 240.0], [71.013298, 308.0], [72.992599, 398.0], [73.028999, 153.0], [75.008301, 120.0], [78.958702, 139.0], [80.964897, 120.0], [85.029297, 217.0], [87.008499, 957.0], [87.044701, 59.0], [88.0401, 116.0], [89.0242, 468.0], [94.029602, 84.0], [96.959999, 173.0], [96.969498, 193.0], [97.029404, 117.0], [99.008499, 68.0], [99.045097, 120.0], [100.040398, 116.0], [101.0243, 237.0], [103.0037, 97.0], [105.019302, 145.0], [110.985397, 120.0], [111.020203, 146.0], [111.045097, 65.0], [113.024498, 128.0], [115.003799, 354.0], [115.0401, 92.0], [116.0718, 64.0], [117.019501, 209.0], [118.051003, 49.0], [129.019394, 110.0], [131.035095, 114.0], [132.030304, 399.0], [133.014404, 999.0], [134.047394, 605.0], [135.031097, 80.0], [143.035202, 195.0], [147.029694, 75.0], [155.009903, 105.0], [159.029907, 53.0], [161.0457, 147.0], [164.071899, 51.0], [167.021103, 235.0], [168.028, 273.0], [177.040604, 193.0], [193.0177, 128.0], [205.071899, 56.0], [233.066696, 173.0], [251.077301, 611.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 172.0376 Da; putative annotation: N/A; putative formula: C7H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:1777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343256", "EXTRACTSCAN": "21717", "SCANS": "21717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6961000000-85bf5d8ec58d5481a3a9"}, "peaks": [[59.0126, 114.0], [68.517998, 42.0], [69.033203, 49.0], [71.012497, 371.0], [72.991798, 45.0], [73.028099, 37.0], [83.012497, 30.0], [85.028099, 86.0], [87.0075, 363.0], [89.023102, 89.0], [90.932297, 31.0], [94.028801, 31.0], [95.012398, 30.0], [95.049103, 27.0], [97.028198, 74.0], [99.007599, 41.0], [99.924698, 46.0], [101.023201, 278.0], [109.028198, 43.0], [111.0075, 31.0], [111.044098, 29.0], [112.039299, 38.0], [113.023201, 187.0], [115.919601, 42.0], [116.070702, 48.0], [116.927498, 107.0], [125.0233, 220.0], [125.8918, 33.0], [126.889397, 26.0], [137.070297, 68.0], [139.039307, 40.0], [139.907303, 35.0], [143.033905, 116.0], [151.039093, 32.0], [161.044601, 264.0], [165.066406, 46.0], [167.034698, 35.0], [179.034195, 31.0], [183.113098, 130.0], [189.850403, 54.0], [197.044403, 99.0], [214.1082, 45.0], [237.123703, 73.0], [255.134796, 171.0], [281.114685, 48.0], [287.077393, 999.0], [287.110992, 26.0], [287.124786, 27.0], [333.07901, 89.0], [333.11499, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 35.9759 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:10609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343257", "EXTRACTSCAN": "21718", "SCANS": "21718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2219000000-7369c9aa51176de6f091"}, "peaks": [[53.0177, 54.0], [54.684502, 63.0], [56.938599, 69.0], [60.971199, 63.0], [62.1521, 59.0], [62.524101, 72.0], [87.968002, 72.0], [91.912903, 127.0], [109.029503, 103.0], [109.820999, 68.0], [120.017601, 68.0], [137.230606, 79.0], [147.045105, 109.0], [165.493805, 82.0], [176.047897, 166.0], [187.039993, 77.0], [213.055801, 113.0], [248.841904, 70.0], [257.858185, 73.0], [259.281586, 83.0], [300.998993, 496.0], [323.092102, 560.0], [329.138885, 157.0], [331.154999, 999.0], [332.158905, 190.0], [340.215698, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 206.1643 Da; putative annotation: N/A; putative formula: C14H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:10276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343258", "EXTRACTSCAN": "21719", "SCANS": "21719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9751000000-6d5163797224bcbd9afd"}, "peaks": [[57.033001, 52.0], [59.012402, 764.0], [59.687401, 14.0], [61.403099, 15.0], [61.9869, 22.0], [62.457298, 14.0], [71.012299, 140.0], [72.991402, 63.0], [73.027802, 39.0], [75.007103, 84.0], [78.957497, 23.0], [79.955803, 25.0], [85.027901, 456.0], [87.006798, 42.0], [89.022797, 38.0], [95.012299, 184.0], [95.127296, 15.0], [99.007004, 168.0], [101.022598, 18.0], [103.0019, 64.0], [113.022697, 993.0], [117.017403, 59.0], [121.027199, 43.0], [129.017502, 40.0], [141.015106, 209.0], [145.095901, 54.0], [152.9944, 30.0], [153.014801, 36.0], [168.949402, 16.0], [171.100006, 18.0], [175.022903, 210.0], [175.960098, 22.0], [190.984695, 31.0], [193.034302, 18.0], [223.168594, 999.0], [224.171097, 31.0], [234.973801, 361.0], [255.229797, 24.0], [317.173096, 23.0], [317.211487, 33.0], [358.987701, 30.0], [374.435211, 19.0], [378.982208, 64.0], [398.981293, 101.0], [399.235413, 63.0], [399.319489, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 955.7324 Da; putative annotation: N/A; putative formula: C54H101NO12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1263.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:3141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343259", "EXTRACTSCAN": "21720", "SCANS": "21720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1690000000-0b700d941ea575a80b1d"}, "peaks": [[89.023003, 49.0], [91.9217, 26.0], [91.927902, 59.0], [94.028397, 11.0], [95.012299, 11.0], [96.044098, 37.0], [97.028099, 18.0], [98.0597, 50.0], [99.007301, 18.0], [100.0392, 73.0], [101.022903, 101.0], [108.043999, 19.0], [109.028397, 37.0], [110.059799, 15.0], [112.0392, 46.0], [112.984299, 129.0], [113.022797, 130.0], [114.055199, 11.0], [115.002296, 19.0], [119.034103, 54.0], [122.060097, 16.0], [126.054703, 142.0], [129.974197, 13.0], [138.054794, 66.0], [140.0345, 11.0], [140.070801, 11.0], [140.433197, 45.0], [140.533203, 21.0], [140.544296, 22.0], [142.049805, 101.0], [143.0336, 21.0], [146.9599, 18.0], [150.055298, 21.0], [154.050003, 46.0], [161.044098, 12.0], [168.066299, 21.0], [170.045502, 55.0], [174.955597, 88.0], [180.065598, 12.0], [180.972504, 15.0], [246.097504, 10.0], [248.961899, 17.0], [290.088196, 856.0], [291.090912, 79.0], [342.886505, 10.0], [347.4758, 10.0], [392.389709, 29.0], [648.637329, 41.0], [827.755615, 10.0], [1263.832031, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE 5'-DIPHOSPHATE (delta mass: 212.0101 Da; putative annotation: N/A; putative formula: C6H5N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "638.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS263:3injections_inj2_NEG:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343260", "EXTRACTSCAN": "21721", "SCANS": "21721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0102910000-5d9c5749001b474580d9"}, "peaks": [[197.831207, 74.0], [197.833298, 131.0], [197.835403, 159.0], [197.837494, 135.0], [197.8396, 74.0], [290.960693, 37.0], [290.964386, 57.0], [290.968201, 57.0], [290.971893, 37.0], [328.031891, 71.0], [328.036407, 186.0], [328.040894, 293.0], [328.04541, 315.0], [328.049896, 233.0], [328.054413, 109.0], [355.891113, 31.0], [355.896088, 45.0], [355.901215, 44.0], [386.512207, 29.0], [386.518005, 36.0], [386.523712, 37.0], [407.995697, 38.0], [408.002014, 96.0], [408.008209, 137.0], [408.014404, 131.0], [408.020599, 83.0], [408.026886, 28.0], [426.001404, 175.0], [426.007996, 520.0], [426.014709, 874.0], [426.021301, 999.0], [426.028015, 800.0], [426.034607, 428.0], [426.04129, 124.0], [484.407898, 48.0], [484.415985, 65.0], [484.424011, 60.0], [484.432098, 36.0], [502.961304, 31.0], [502.96991, 49.0], [502.978394, 52.0], [502.986908, 38.0], [540.031128, 67.0], [540.040588, 133.0], [540.05011, 171.0], [540.05957, 153.0], [540.069092, 94.0], [540.078613, 33.0], [626.092529, 37.0], [626.104309, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 808.4616 Da; putative annotation: N/A; putative formula: C57H56N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:38_OS8_M_SAMPLE_Env_D2_Neg:scan:2810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343261", "EXTRACTSCAN": "21722", "SCANS": "21722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-3940000000-a0001288899c26ac3a4f"}, "peaks": [[71.012299, 176.0], [72.451897, 56.0], [73.027901, 199.0], [82.722603, 69.0], [85.027802, 337.0], [87.007202, 196.0], [89.022797, 205.0], [91.684303, 66.0], [95.0121, 60.0], [99.007202, 161.0], [101.023102, 247.0], [103.038597, 248.0], [111.007202, 340.0], [113.023003, 274.0], [115.038498, 338.0], [119.033501, 63.0], [131.033401, 625.0], [139.002197, 253.0], [143.033401, 561.0], [145.049103, 117.0], [163.059799, 855.0], [164.563705, 57.0], [171.0289, 87.0], [172.670197, 74.0], [205.070801, 999.0], [218.0186, 61.0], [218.117599, 92.0], [247.082108, 403.0], [277.092712, 280.0], [280.426697, 66.0], [367.455597, 79.0], [437.339294, 114.0], [457.372314, 335.0], [501.358398, 216.0], [611.298279, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 198.0311 Da; putative annotation: N/A; putative formula: C4H10N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_7:scan:1039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343262", "EXTRACTSCAN": "21723", "SCANS": "21723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0914121300-ff9b08a85b3f9ee19aae"}, "peaks": [[112.985703, 826.0], [131.036102, 999.0], [148.949905, 713.0], [161.036697, 647.0], [161.0448, 504.0], [161.046799, 583.0], [161.046799, 754.0], [161.046799, 754.0], [161.048798, 473.0], [161.048798, 504.0], [161.048798, 531.0], [162.048599, 820.0], [179.059799, 454.0], [179.059799, 509.0], [179.059799, 762.0], [196.949005, 460.0], [196.949005, 705.0], [197.942596, 776.0], [229.030899, 504.0], [263.075897, 539.0], [281.08551, 561.0], [281.088104, 495.0], [341.105194, 603.0], [341.108185, 526.0], [341.108185, 834.0], [341.114014, 647.0], [341.114014, 691.0], [341.117004, 754.0], [383.099487, 619.0], [383.127502, 633.0], [384.123413, 504.0], [443.129303, 504.0], [494.039001, 927.0], [503.161285, 567.0], [503.171997, 468.0], [545.175598, 669.0], [587.182922, 575.0], [587.186707, 583.0], [587.776001, 454.0], [606.205688, 718.0], [656.100708, 900.0], [665.1922, 482.0], [701.182129, 575.0], [701.186279, 460.0], [701.190491, 482.0], [701.190491, 509.0], [701.190491, 526.0], [701.194702, 553.0], [701.194702, 567.0], [701.628174, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid (delta mass: 115.0417 Da; putative annotation: N/A; putative formula: C8H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343263", "EXTRACTSCAN": "21724", "SCANS": "21724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-8790000000-513604b90a0c1c82e7fe"}, "peaks": [[50.322701, 18.0], [51.9538, 21.0], [57.0331, 67.0], [59.009899, 31.0], [59.012501, 294.0], [60.630901, 19.0], [63.743599, 22.0], [67.017601, 23.0], [71.012398, 184.0], [71.663002, 21.0], [72.991699, 52.0], [75.007301, 233.0], [75.942802, 25.0], [78.307098, 23.0], [83.011703, 26.0], [85.028, 307.0], [87.007202, 142.0], [89.022903, 127.0], [92.049103, 164.0], [95.012398, 74.0], [99.007301, 184.0], [103.002197, 35.0], [113.023003, 236.0], [115.002296, 40.0], [116.049004, 25.0], [117.018204, 78.0], [129.018005, 26.0], [131.036194, 76.0], [132.044098, 615.0], [134.059906, 276.0], [144.044098, 52.0], [160.039307, 51.0], [178.049896, 303.0], [229.381699, 25.0], [234.007996, 777.0], [236.024399, 166.0], [247.987198, 177.0], [262.003601, 999.0], [265.999786, 31.0], [308.009491, 36.0], [308.078094, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 27.0103 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA54_A_Burkholderia_sp_URHA0054______Run18:scan:2522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343264", "EXTRACTSCAN": "21725", "SCANS": "21725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-4fe52c077d8aa8179612"}, "peaks": [[52.544701, 67.0], [61.986801, 104.0], [70.067902, 84.0], [78.422798, 71.0], [86.195099, 75.0], [92.0494, 104.0], [119.686203, 68.0], [120.044296, 999.0], [122.0597, 387.0], [144.044205, 128.0], [146.059799, 291.0], [153.435104, 67.0], [163.087006, 157.0], [173.911697, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 184.1258 Da; putative annotation: N/A; putative formula: C14H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_094:scan:3353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343265", "EXTRACTSCAN": "21726", "SCANS": "21726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9851000000-3e91b5d0a47bbb40bc7f"}, "peaks": [[50.081699, 185.0], [57.0336, 841.0], [59.012901, 999.0], [71.012199, 223.0], [72.991898, 433.0], [73.028297, 433.0], [83.048897, 416.0], [85.028297, 390.0], [87.007896, 320.0], [87.0448, 177.0], [95.049103, 214.0], [97.028603, 267.0], [97.064499, 232.0], [99.0438, 282.0], [109.064301, 221.0], [111.045097, 242.0], [113.023399, 235.0], [113.060204, 179.0], [121.065201, 206.0], [123.043297, 225.0], [123.080101, 290.0], [125.060204, 317.0], [125.096199, 171.0], [135.081696, 236.0], [137.060104, 245.0], [137.096603, 217.0], [139.075104, 188.0], [149.095703, 195.0], [151.077103, 272.0], [153.090698, 166.0], [161.097107, 195.0], [173.096603, 179.0], [175.111893, 217.0], [178.273193, 501.0], [187.111206, 251.0], [189.127502, 198.0], [201.126602, 221.0], [203.104004, 196.0], [203.142899, 167.0], [213.127594, 275.0], [217.159897, 166.0], [227.1418, 321.0], [245.151993, 460.0], [245.195801, 316.0], [253.157104, 187.0], [271.166199, 552.0], [289.177887, 696.0], [333.178589, 408.0], [348.585297, 174.0], [377.165405, 511.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 146.0518 Da; putative annotation: N/A; putative formula: C13H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:10086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343266", "EXTRACTSCAN": "21727", "SCANS": "21727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-5629100000-1fc35e46cbb174038fd9"}, "peaks": [[50.111, 65.0], [57.001999, 67.0], [58.157799, 90.0], [59.013199, 266.0], [59.786701, 80.0], [63.924198, 87.0], [71.013298, 381.0], [73.981598, 73.0], [85.028999, 90.0], [89.024101, 229.0], [91.395599, 81.0], [92.910896, 84.0], [99.398598, 72.0], [101.0242, 235.0], [111.008904, 112.0], [112.986298, 83.0], [113.024498, 109.0], [128.878006, 97.0], [131.035095, 131.0], [143.774704, 83.0], [150.032196, 371.0], [161.045593, 108.0], [169.014099, 237.0], [177.018997, 94.0], [189.092194, 132.0], [191.056503, 154.0], [201.056198, 196.0], [217.0504, 140.0], [241.321899, 85.0], [242.581299, 89.0], [257.2742, 100.0], [275.01889, 94.0], [300.02771, 86.0], [309.482788, 101.0], [311.150391, 222.0], [324.100311, 703.0], [325.104401, 212.0], [339.123505, 999.0], [340.127289, 242.0], [386.156006, 85.0], [409.760193, 96.0], [437.605103, 88.0], [489.176605, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 185.0702 Da; putative annotation: N/A; putative formula: C9H7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:3559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343267", "EXTRACTSCAN": "21728", "SCANS": "21728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9741000000-075e34e4ea743cf9fd2f"}, "peaks": [[36.966, 656.0], [41.996899, 281.0], [57.030998, 281.0], [59.014599, 656.0], [69.007301, 281.0], [70.836998, 281.0], [71.012199, 999.0], [72.014099, 281.0], [72.991699, 343.0], [79.9533, 281.0], [83.007896, 343.0], [85.029099, 656.0], [87.001099, 656.0], [88.009399, 281.0], [89.020897, 656.0], [93.035202, 281.0], [100.039001, 343.0], [101.062103, 281.0], [112.014801, 343.0], [113.019501, 999.0], [117.062103, 281.0], [119.033401, 281.0], [125.063202, 281.0], [127.657204, 281.0], [128.032196, 281.0], [140.033401, 281.0], [141.013, 281.0], [144.033005, 656.0], [149.042999, 281.0], [154.049606, 343.0], [156.026993, 281.0], [184.056702, 343.0], [201.026199, 281.0], [202.065704, 343.0], [204.050293, 281.0], [216.064499, 281.0], [221.069595, 281.0], [223.025604, 281.0], [226.077103, 281.0], [233.0504, 281.0], [242.019394, 281.0], [244.037201, 281.0], [259.101715, 281.0], [262.087311, 281.0], [287.06839, 281.0], [293.008789, 281.0], [304.103302, 281.0], [334.136292, 281.0], [364.037109, 281.0], [364.23819, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 18.0683 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060085:scan:3683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343268", "EXTRACTSCAN": "21729", "SCANS": "21729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0609000000-bddbea6a2cad6bad490d"}, "peaks": [[111.039902, 10.0], [113.058296, 361.0], [114.155602, 21.0], [115.088501, 26.0], [117.039597, 10.0], [128.964005, 149.0], [130.084305, 14.0], [131.074097, 80.0], [156.953796, 255.0], [158.100494, 27.0], [163.029404, 18.0], [174.976807, 248.0], [175.9944, 21.0], [193.082596, 148.0], [194.1315, 19.0], [211.087097, 46.0], [267.053101, 11.0], [269.185089, 76.0], [270.199493, 12.0], [273.26709, 15.0], [297.217194, 17.0], [298.081085, 12.0], [301.118011, 14.0], [303.184296, 15.0], [327.17691, 218.0], [328.319885, 41.0], [341.080994, 30.0], [343.134613, 209.0], [344.242706, 51.0], [351.283386, 14.0], [353.391113, 24.0], [355.104095, 60.0], [369.127686, 999.0], [370.210114, 233.0], [371.185791, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 332.1124 Da; putative annotation: N/A; putative formula: C16H28O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343269", "EXTRACTSCAN": "21730", "SCANS": "21730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7910100000-b73ae4579b273307bb38"}, "peaks": [[57.032902, 20.0], [59.012299, 334.0], [69.033096, 42.0], [71.012398, 620.0], [73.028099, 39.0], [83.012497, 26.0], [85.028099, 569.0], [87.001801, 22.0], [87.007401, 999.0], [89.023003, 597.0], [95.012604, 45.0], [97.027901, 40.0], [99.007401, 50.0], [101.023102, 348.0], [103.038803, 111.0], [109.0289, 24.0], [111.0075, 41.0], [111.043701, 39.0], [113.015297, 42.0], [113.023201, 940.0], [115.002296, 221.0], [116.898201, 20.0], [119.033798, 245.0], [125.023201, 171.0], [127.039101, 121.0], [129.018295, 32.0], [131.033707, 48.0], [139.003006, 79.0], [139.038895, 27.0], [151.039398, 142.0], [157.013397, 574.0], [161.0448, 149.0], [169.049393, 31.0], [171.802994, 19.0], [175.024307, 414.0], [177.054901, 38.0], [179.055695, 35.0], [195.066193, 23.0], [205.050903, 29.0], [217.035797, 25.0], [223.062805, 27.0], [241.036499, 131.0], [285.062195, 192.0], [290.088715, 34.0], [346.467499, 19.0], [358.065887, 20.0], [379.264008, 23.0], [421.101501, 564.0], [447.114288, 82.0], [465.126312, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 577.2039 Da; putative annotation: N/A; putative formula: C23H36N3O12P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "726.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:1093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343270", "EXTRACTSCAN": "21731", "SCANS": "21731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qa-1902000000-a09cee387c7d3d131b75"}, "peaks": [[52.726002, 24.0], [54.929001, 27.0], [71.012398, 149.0], [76.956299, 26.0], [85.028099, 141.0], [89.023201, 62.0], [92.661697, 46.0], [93.396896, 28.0], [101.023102, 351.0], [107.604698, 28.0], [113.023201, 428.0], [117.042999, 28.0], [131.033798, 999.0], [131.106903, 37.0], [138.272705, 28.0], [149.044601, 206.0], [164.704895, 37.0], [178.224899, 31.0], [180.066193, 168.0], [191.055801, 374.0], [263.078888, 220.0], [318.319092, 27.0], [323.098694, 117.0], [395.121002, 538.0], [467.146912, 37.0], [512.092224, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 72.0109 Da; putative annotation: N/A; putative formula: C5N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I49:scan:645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343271", "EXTRACTSCAN": "21732", "SCANS": "21732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc9-3900000000-5051479aa2bfdc9b0852"}, "peaks": [[59.015499, 388.0], [82.029602, 70.0], [82.960602, 531.0], [84.009499, 427.0], [95.017998, 76.0], [97.046799, 153.0], [107.0494, 161.0], [109.0476, 162.0], [125.036102, 999.0], [125.059898, 434.0], [137.026993, 728.0], [153.066406, 769.0], [167.059601, 402.0], [197.067902, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 469.3776 Da; putative annotation: N/A; putative formula: C28H55NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ138_neg_1:scan:4631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343272", "EXTRACTSCAN": "21733", "SCANS": "21733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-9340204000-7abb2808a844a78b9f23"}, "peaks": [[57.033501, 117.0], [59.012798, 262.0], [59.030602, 88.0], [61.042599, 86.0], [71.012802, 505.0], [72.991997, 185.0], [75.007797, 193.0], [78.917999, 155.0], [85.028503, 439.0], [87.007599, 170.0], [96.444901, 86.0], [99.007896, 139.0], [100.574699, 98.0], [113.023003, 598.0], [126.904297, 164.0], [157.539902, 101.0], [218.431702, 447.0], [218.458893, 334.0], [240.206696, 98.0], [242.175507, 177.0], [243.195007, 115.0], [260.187195, 169.0], [303.165894, 158.0], [332.355408, 100.0], [468.370392, 360.0], [486.3815, 402.0], [600.41449, 143.0], [639.231873, 103.0], [662.412109, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 23.9578 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Glu_0_3_neg:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343273", "EXTRACTSCAN": "21734", "SCANS": "21734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-e58036a4df0dc36c2292"}, "peaks": [[83.107597, 26.0], [99.111198, 15.0], [111.084, 14.0], [123.141403, 13.0], [124.014, 14.0], [125.058197, 25.0], [127.050102, 14.0], [135.037399, 56.0], [154.162598, 20.0], [155.141098, 31.0], [156.980301, 107.0], [158.377594, 19.0], [159.089203, 18.0], [172.095398, 73.0], [172.960495, 999.0], [174.025208, 52.0], [175.029007, 202.0], [177.032501, 16.0], [187.122406, 34.0], [188.061096, 37.0], [189.013504, 36.0], [190.113693, 19.0], [197.141098, 15.0], [198.191498, 33.0], [199.178802, 139.0], [216.951599, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 366.1203 Da; putative annotation: N/A; putative formula: C17H10N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:1650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343274", "EXTRACTSCAN": "21735", "SCANS": "21735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0009000000-c90a0afd510e25a64266"}, "peaks": [[59.014301, 15.0], [72.869797, 17.0], [89.025002, 15.0], [94.562599, 14.0], [99.009003, 15.0], [102.9618, 13.0], [107.816101, 13.0], [253.627808, 13.0], [313.218597, 720.0], [339.199585, 34.0], [357.20871, 999.0], [698.883118, 18.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040\"\" (delta mass: 132.0767 Da; putative annotation: N/A; putative formula: C2H8N6O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:3757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343275", "EXTRACTSCAN": "21736", "SCANS": "21736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000y-0900000000-063e6a474a8cd4f96ec4"}, "peaks": [[85.067101, 21.0], [113.060204, 32.0], [115.089996, 98.0], [116.046501, 33.0], [118.071602, 116.0], [127.868698, 52.0], [128.0522, 250.0], [131.071106, 511.0], [144.046097, 999.0], [146.061203, 768.0], [162.836807, 78.0], [162.847595, 39.0], [164.830307, 59.0], [181.076004, 20.0], [190.050995, 84.0], [191.010498, 21.0], [192.071106, 63.0], [220.070007, 90.0], [236.154999, 93.0], [278.153412, 101.0], [322.162994, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(1H-Indol-3-yl)-2-pyrimidinamine (delta mass: 118.0916 Da; putative annotation: N/A; putative formula: C8H10N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:3761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343276", "EXTRACTSCAN": "21737", "SCANS": "21737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pi-0953000000-c33146018d8071dbf4f4"}, "peaks": [[116.074997, 469.0], [117.071098, 286.0], [117.087502, 86.0], [127.055702, 208.0], [132.021606, 30.0], [154.074707, 33.0], [155.083405, 148.0], [166.092407, 34.0], [167.089996, 239.0], [171.148697, 104.0], [172.155899, 156.0], [182.146393, 143.0], [183.105499, 500.0], [184.097397, 36.0], [184.112198, 107.0], [184.125198, 72.0], [209.090393, 248.0], [210.101501, 591.0], [240.126007, 164.0], [259.126495, 170.0], [283.183594, 555.0], [327.174011, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 144.0685 Da; putative annotation: N/A; putative formula: C9H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343277", "EXTRACTSCAN": "21738", "SCANS": "21738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910200000-7eeb1e3ff66be9ede278"}, "peaks": [[57.376202, 20.0], [59.0126, 134.0], [71.012497, 192.0], [73.028198, 37.0], [75.444298, 19.0], [75.991203, 20.0], [83.012398, 20.0], [84.496902, 19.0], [85.028198, 56.0], [87.007401, 37.0], [89.023201, 111.0], [101.023102, 172.0], [106.726303, 21.0], [112.448402, 21.0], [113.0233, 99.0], [119.033699, 52.0], [119.1632, 25.0], [131.033707, 86.0], [161.023804, 31.0], [161.044601, 75.0], [161.071106, 272.0], [162.074295, 31.0], [167.033798, 49.0], [175.086899, 161.0], [181.742706, 24.0], [187.086807, 28.0], [189.066101, 999.0], [190.069702, 114.0], [203.081696, 220.0], [204.085602, 29.0], [221.065704, 65.0], [305.114197, 93.0], [452.739807, 28.0], [460.281586, 25.0], [474.855713, 25.0], [485.178101, 580.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 189.0436 Da; putative annotation: N/A; putative formula: C3H7N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:4395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343278", "EXTRACTSCAN": "21739", "SCANS": "21739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-0187590000-79de058161e6df4d68a9"}, "peaks": [[101.026604, 24.0], [162.054993, 103.0], [206.046799, 535.0], [248.0578, 266.0], [278.068787, 188.0], [306.079102, 70.0], [308.080994, 156.0], [341.110291, 104.0], [368.095306, 523.0], [368.126801, 46.0], [410.124207, 163.0], [440.109009, 51.0], [440.126495, 237.0], [470.133911, 201.0], [530.110107, 19.0], [530.151917, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 428.1303 Da; putative annotation: N/A; putative formula: C24H28OS3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343279", "EXTRACTSCAN": "21740", "SCANS": "21740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910001000-b76f00034e548f0d9778"}, "peaks": [[101.0233, 13.0], [111.005402, 27.0], [113.024101, 54.0], [121.032097, 75.0], [134.037292, 44.0], [138.026398, 70.0], [153.054092, 168.0], [161.045898, 86.0], [173.093002, 34.0], [182.022995, 201.0], [183.033005, 115.0], [193.050201, 107.0], [197.044998, 999.0], [198.0466, 24.0], [203.071396, 25.0], [209.116898, 49.0], [253.112793, 68.0], [283.101501, 115.0], [359.176605, 97.0], [625.191528, 53.0], [625.268127, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 134.0361 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343280", "EXTRACTSCAN": "21741", "SCANS": "21741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4910000000-3766224a95f5e7d35530"}, "peaks": [[59.012299, 139.0], [61.986698, 49.0], [71.012299, 119.0], [71.853897, 35.0], [80.201897, 33.0], [82.715897, 32.0], [85.028, 65.0], [85.474503, 33.0], [87.0075, 94.0], [89.022797, 153.0], [91.801201, 143.0], [93.033401, 293.0], [101.022598, 109.0], [102.1315, 32.0], [108.334503, 36.0], [113.022797, 164.0], [119.0336, 80.0], [123.0438, 49.0], [137.023193, 999.0], [146.998993, 36.0], [151.038696, 296.0], [161.023102, 300.0], [161.043594, 36.0], [179.033905, 88.0], [253.049805, 92.0], [253.071899, 143.0], [281.066315, 36.0], [313.09259, 99.0], [355.105103, 43.0], [388.6633, 44.0], [439.842987, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 178.069 Da; putative annotation: N/A; putative formula: C6H15N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343281", "EXTRACTSCAN": "21742", "SCANS": "21742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-d57fe0aa4929c30d1fa8"}, "peaks": [[87.043503, 14.0], [101.059402, 34.0], [121.028397, 51.0], [133.028305, 143.0], [134.035995, 15.0], [135.043793, 20.0], [137.023499, 30.0], [139.039001, 21.0], [148.015503, 69.0], [150.031097, 165.0], [161.023102, 52.0], [164.046906, 13.0], [177.018402, 40.0], [178.026398, 11.0], [179.033997, 14.0], [179.070404, 36.0], [192.041901, 306.0], [193.049805, 999.0], [195.173904, 21.0], [207.065308, 19.0], [227.164505, 18.0], [290.985504, 19.0], [297.076904, 64.0], [325.071289, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 406.1613 Da; putative annotation: N/A; putative formula: C18H18N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343282", "EXTRACTSCAN": "21743", "SCANS": "21743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0900000000-e041c90a514733db302b"}, "peaks": [[85.029297, 70.0], [87.024498, 38.0], [89.0242, 58.0], [113.024498, 597.0], [121.951797, 39.0], [131.035004, 90.0], [134.474792, 37.0], [142.050797, 53.0], [143.278, 39.0], [146.813293, 37.0], [175.024597, 140.0], [193.035599, 999.0], [195.539093, 44.0], [228.742401, 44.0], [292.838501, 43.0], [394.360107, 40.0], [396.114014, 147.0], [599.196777, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salbutamol - 30.0 eV (delta mass: 304.3496 Da; putative annotation: N/A; putative formula: C23H44O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.495000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_MOCK_0HRS_E_LIPID_009_NEG_24April17_Polaroid_HSST-T3-A923:scan:13475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343283", "EXTRACTSCAN": "21744", "SCANS": "21744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0092640000-070fd2c9f510484aaca3"}, "peaks": [[115.9272, 19.0], [191.014099, 16.0], [204.198196, 14.0], [219.138901, 16.0], [220.133896, 999.0], [221.044998, 63.0], [227.118301, 22.0], [239.125595, 14.0], [267.124695, 20.0], [311.518494, 44.0], [320.966309, 17.0], [322.623199, 14.0], [340.524597, 24.0], [344.227509, 20.0], [349.712585, 17.0], [376.162201, 22.0], [378.35141, 45.0], [381.338501, 31.0], [382.29541, 14.0], [396.204987, 24.0], [397.191711, 19.0], [410.396515, 24.0], [412.331085, 16.0], [421.457703, 44.0], [424.562286, 90.0], [426.05011, 34.0], [453.318115, 30.0], [456.300812, 27.0], [459.983612, 17.0], [461.023987, 84.0], [470.393005, 19.0], [474.935608, 13.0], [479.256195, 68.0], [480.091003, 60.0], [481.536285, 36.0], [482.550201, 160.0], [484.396088, 32.0], [494.205109, 26.0], [497.286194, 14.0], [498.431793, 58.0], [499.414001, 16.0], [501.497406, 62.0], [504.46109, 15.0], [511.026001, 62.0], [512.443909, 24.0], [514.71228, 35.0], [515.3974, 23.0], [522.430481, 32.0], [524.48053, 240.0], [525.483093, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 155.059 Da; putative annotation: (1S,3R)-1-Aminocyclopentane-1,3-dicarboxylic acid; putative formula: C7H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:23_b2t2_Nrp:scan:2575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343284", "EXTRACTSCAN": "21745", "SCANS": "21745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-9dcb2fe8e41282df8751"}, "peaks": [[58.8353, 20.0], [80.341797, 18.0], [110.060204, 47.0], [112.051598, 21.0], [112.075996, 25.0], [126.055702, 20.0], [130.086594, 58.0], [145.066299, 23.0], [157.052795, 140.0], [171.068405, 371.0], [172.076202, 999.0], [184.076904, 47.0], [186.055099, 89.0], [199.180893, 22.0], [200.072205, 33.0], [233.425995, 18.0], [271.165497, 27.0], [283.147308, 34.0], [327.138214, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 550.3533 Da; putative annotation: N/A; putative formula: C33H42N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343285", "EXTRACTSCAN": "21746", "SCANS": "21746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-3420009000-0780f7e3b24e31a53ea9"}, "peaks": [[50.282299, 99.0], [71.012604, 226.0], [73.028397, 153.0], [88.526802, 91.0], [101.023003, 341.0], [113.023697, 132.0], [161.044907, 233.0], [167.034195, 179.0], [267.88089, 96.0], [280.039886, 124.0], [288.301605, 97.0], [298.269714, 96.0], [621.396179, 623.0], [665.394714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 25.9095 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine05_Top10_NEG:scan:2848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343286", "EXTRACTSCAN": "21747", "SCANS": "21747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-5900000000-ac2041f177f521fc1e20"}, "peaks": [[56.995098, 250.0], [56.995499, 219.0], [57.033901, 195.0], [59.984299, 186.0], [59.984798, 254.0], [59.985199, 204.0], [61.988602, 229.0], [61.988998, 282.0], [61.989498, 205.0], [71.012901, 185.0], [71.013496, 239.0], [72.9916, 182.0], [72.992203, 339.0], [72.992798, 483.0], [72.993301, 421.0], [72.993896, 252.0], [75.007599, 200.0], [75.008301, 299.0], [75.008904, 277.0], [84.990601, 208.0], [84.991402, 181.0], [85.028702, 275.0], [85.029404, 400.0], [85.030197, 355.0], [85.030899, 212.0], [108.021896, 197.0], [109.026497, 196.0], [109.027603, 507.0], [109.028702, 845.0], [109.0298, 999.0], [109.030899, 714.0], [109.031898, 388.0], [129.017105, 220.0], [129.018494, 363.0], [129.019897, 422.0], [129.021301, 295.0], [147.025894, 244.0], [147.027603, 509.0], [147.029297, 787.0], [147.031006, 771.0], [147.0327, 486.0], [147.034393, 221.0], [190.940796, 181.0], [190.943298, 272.0], [190.945801, 243.0], [190.976898, 321.0], [190.979401, 539.0], [190.981903, 601.0], [190.984406, 424.0], [190.986893, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 234.1617 Da; putative annotation: N/A; putative formula: C15H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:10398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343287", "EXTRACTSCAN": "21748", "SCANS": "21748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-6941010000-eae505d0af9e9966720d"}, "peaks": [[53.484299, 228.0], [59.013199, 626.0], [60.216499, 248.0], [64.194504, 256.0], [65.983299, 243.0], [66.906502, 245.0], [71.013298, 620.0], [73.028999, 255.0], [82.531303, 255.0], [83.845802, 264.0], [89.024101, 758.0], [91.913002, 434.0], [94.364998, 255.0], [95.362503, 242.0], [98.467102, 283.0], [101.0242, 999.0], [103.276001, 295.0], [112.985703, 427.0], [113.0243, 651.0], [121.029404, 288.0], [123.451698, 258.0], [123.531898, 272.0], [125.024399, 675.0], [128.916306, 282.0], [131.034897, 538.0], [135.044998, 327.0], [151.958099, 268.0], [161.045807, 502.0], [169.014099, 787.0], [194.380997, 316.0], [203.071304, 913.0], [204.0746, 412.0], [214.650604, 341.0], [224.1008, 298.0], [259.060791, 532.0], [279.069794, 283.0], [293.764587, 293.0], [325.1073, 309.0], [326.112793, 507.0], [399.23941, 451.0], [450.556305, 362.0], [521.660522, 344.0], [530.443481, 375.0], [533.657593, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 254.0789 Da; putative annotation: N/A; putative formula: C12H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:2954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343288", "EXTRACTSCAN": "21749", "SCANS": "21749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-1960000000-359f0b0b0bf97cb7a265"}, "peaks": [[65.594803, 41.0], [68.996803, 69.0], [71.208801, 86.0], [73.623901, 41.0], [95.012703, 101.0], [119.290497, 48.0], [123.007202, 102.0], [137.023102, 288.0], [138.031006, 113.0], [153.054703, 110.0], [165.018005, 671.0], [171.003403, 45.0], [180.041794, 466.0], [193.013, 100.0], [195.0289, 175.0], [195.065201, 275.0], [208.036102, 97.0], [210.052399, 192.0], [223.060394, 341.0], [225.076202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 76.0174 Da; putative annotation: N/A; putative formula: C3N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC111:scan:550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343289", "EXTRACTSCAN": "21750", "SCANS": "21750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mp-7790000000-133650c12740c4f4c5df"}, "peaks": [[50.802299, 43.0], [53.9161, 34.0], [57.0331, 84.0], [61.570202, 42.0], [72.991898, 56.0], [73.120697, 45.0], [79.856598, 49.0], [83.761002, 44.0], [85.028297, 85.0], [88.395302, 41.0], [89.022697, 57.0], [91.903, 267.0], [91.909203, 134.0], [92.926498, 672.0], [94.9188, 48.0], [94.923599, 443.0], [99.9245, 347.0], [102.4869, 51.0], [107.048698, 205.0], [109.028099, 76.0], [115.918999, 66.0], [118.898598, 80.0], [123.043999, 112.0], [125.0336, 86.0], [125.059898, 60.0], [134.0103, 46.0], [134.8936, 55.0], [147.401093, 48.0], [151.039505, 350.0], [152.881699, 59.0], [160.535995, 53.0], [165.091003, 999.0], [165.905396, 70.0], [167.070404, 97.0], [205.107697, 114.0], [209.081696, 888.0], [227.971405, 49.0], [241.108398, 66.0], [248.014496, 461.0], [248.999695, 356.0], [249.0233, 102.0], [253.058701, 66.0], [284.267212, 114.0], [284.994812, 161.0], [285.100189, 347.0], [285.136902, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cinnamic acid (delta mass: 98.9258 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegf:scan:2130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343290", "EXTRACTSCAN": "21751", "SCANS": "21751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-618bf96785096e46d689"}, "peaks": [[60.992802, 36.0], [98.024902, 59.0], [99.926003, 660.0], [100.040703, 21.0], [100.926102, 74.0], [113.926498, 13.0], [115.920898, 999.0], [116.921402, 116.0], [116.928802, 668.0], [117.919601, 12.0], [117.929001, 87.0], [131.915802, 49.0], [132.916199, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 44.058 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:4300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343291", "EXTRACTSCAN": "21752", "SCANS": "21752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-b63c78177348e14439fb"}, "peaks": [[128.0504, 34.0], [131.037598, 31.0], [132.045395, 10.0], [144.045395, 210.0], [146.061096, 999.0], [162.055405, 13.0], [172.040207, 43.0], [190.050903, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 368.1834 Da; putative annotation: N/A; putative formula: C19H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:10650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343292", "EXTRACTSCAN": "21753", "SCANS": "21753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8910000000-4c557684bb48b6fd736a"}, "peaks": [[52.3769, 159.0], [57.088699, 161.0], [59.013199, 273.0], [60.8106, 168.0], [71.013298, 999.0], [71.907097, 173.0], [72.331902, 189.0], [73.028999, 339.0], [85.029099, 382.0], [89.024002, 314.0], [89.149902, 199.0], [91.912598, 399.0], [99.008698, 248.0], [101.0243, 871.0], [101.599998, 189.0], [102.604897, 174.0], [112.985603, 479.0], [113.0243, 379.0], [125.0243, 441.0], [161.045303, 949.0], [174.955994, 475.0], [179.808502, 208.0], [190.928101, 222.0], [207.019699, 230.0], [209.208496, 197.0], [276.099792, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 96.0574 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_A10:scan:404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343293", "EXTRACTSCAN": "21754", "SCANS": "21754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9510000000-1f229dd46d81f152d194"}, "peaks": [[56.298302, 66.0], [57.033798, 116.0], [59.0131, 173.0], [62.5742, 81.0], [62.975201, 68.0], [69.033997, 103.0], [71.049698, 999.0], [73.028999, 111.0], [77.369598, 79.0], [83.049896, 142.0], [85.029198, 102.0], [86.488503, 76.0], [87.0448, 399.0], [89.5243, 71.0], [91.499397, 75.0], [97.029404, 287.0], [97.065804, 164.0], [109.065804, 98.0], [113.024696, 231.0], [115.040199, 825.0], [118.208603, 76.0], [123.081703, 79.0], [144.8228, 74.0], [152.673203, 83.0], [171.104401, 72.0], [185.119003, 279.0], [187.100601, 84.0], [211.096802, 113.0], [229.073807, 93.0], [229.107895, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 206.0949 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_6:scan:1142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343294", "EXTRACTSCAN": "21755", "SCANS": "21755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7920300000-a5cd448b0674dd5324a7"}, "peaks": [[57.0336, 349.0], [59.012901, 441.0], [71.012703, 246.0], [72.992203, 369.0], [73.028503, 386.0], [78.958099, 166.0], [79.9562, 337.0], [80.964104, 430.0], [83.049103, 182.0], [85.028603, 299.0], [87.008003, 546.0], [95.049301, 167.0], [97.028297, 166.0], [99.0075, 169.0], [99.043999, 218.0], [101.023598, 242.0], [109.028603, 154.0], [111.007797, 209.0], [111.0439, 212.0], [113.023598, 346.0], [115.039597, 154.0], [121.064903, 212.0], [123.044296, 230.0], [125.023201, 204.0], [125.060204, 208.0], [127.039101, 208.0], [137.060501, 279.0], [139.039307, 232.0], [147.080902, 212.0], [151.076401, 305.0], [159.080902, 159.0], [163.076294, 222.0], [165.054794, 196.0], [175.0755, 179.0], [177.091797, 153.0], [179.070496, 155.0], [187.076797, 218.0], [189.091599, 200.0], [193.050797, 182.0], [205.087402, 221.0], [217.123596, 184.0], [219.102707, 177.0], [225.628799, 210.0], [231.101593, 173.0], [235.098907, 153.0], [249.078903, 170.0], [399.12381, 172.0], [407.136902, 249.0], [443.100403, 999.0], [443.168091, 632.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 288.058 Da; putative annotation: N/A; putative formula: C14H14N2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S1_W1:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343295", "EXTRACTSCAN": "21756", "SCANS": "21756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0900000000-f3eabe20774986ebdb4f"}, "peaks": [[66.034103, 58.0], [80.050201, 147.0], [108.043503, 119.0], [116.045303, 46.0], [131.079895, 33.0], [134.061203, 454.0], [147.045395, 17.0], [152.0159, 79.0], [152.035294, 556.0], [196.061905, 999.0], [199.061996, 182.0], [308.157013, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 120.0246 Da; putative annotation: N/A; putative formula: C4H8O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:4419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343296", "EXTRACTSCAN": "21757", "SCANS": "21757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9700000000-6b11f01919e9cf03bd63"}, "peaks": [[59.013401, 107.0], [71.012398, 271.0], [71.012901, 486.0], [71.013496, 657.0], [71.014099, 537.0], [71.014603, 319.0], [71.015198, 121.0], [72.991501, 126.0], [72.992104, 327.0], [72.992699, 488.0], [72.993301, 445.0], [72.993797, 264.0], [75.007599, 110.0], [75.008301, 167.0], [75.008904, 174.0], [75.009499, 127.0], [85.027802, 350.0], [85.028603, 680.0], [85.029297, 999.0], [85.030098, 902.0], [85.0308, 548.0], [85.031502, 222.0], [93.033096, 161.0], [93.033997, 351.0], [93.034798, 433.0], [93.035698, 315.0], [93.036499, 133.0], [99.008202, 156.0], [99.009102, 182.0], [99.010002, 143.0], [113.021599, 271.0], [113.022697, 608.0], [113.023804, 965.0], [113.025002, 958.0], [113.0261, 612.0], [113.027298, 289.0], [123.769096, 111.0], [137.019699, 137.0], [137.021194, 451.0], [137.022705, 778.0], [137.0242, 966.0], [137.025803, 727.0], [137.027298, 420.0], [137.028793, 146.0], [193.031296, 144.0], [193.033798, 215.0], [193.036407, 220.0], [193.038895, 157.0], [234.785507, 108.0], [276.338806, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 93.0212 Da; putative annotation: N/A; putative formula: C5H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D007d0:scan:2823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343297", "EXTRACTSCAN": "21758", "SCANS": "21758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-2900000000-4f7b896afafc6aad2ae6"}, "peaks": [[65.0131, 908.0], [65.9972, 128.0], [66.0084, 999.0], [81.044701, 125.0], [82.039703, 353.0], [89.0131, 144.0], [90.0084, 252.0], [91.028801, 238.0], [92.024002, 197.0], [102.008499, 227.0], [106.040001, 815.0], [107.035004, 227.0], [116.0243, 293.0], [117.027298, 114.0], [120.043404, 210.0], [120.055397, 268.0], [130.0401, 173.0], [131.035294, 211.0], [132.055695, 246.0], [133.050797, 305.0], [143.035202, 287.0], [144.055496, 146.0], [145.038498, 270.0], [145.0513, 293.0], [146.046295, 128.0], [156.056, 247.0], [157.050598, 689.0], [158.034698, 147.0], [158.046295, 219.0], [158.072098, 248.0], [159.066895, 289.0], [160.061096, 158.0], [161.082901, 216.0], [162.077698, 134.0], [167.035797, 139.0], [171.0672, 239.0], [172.0495, 176.0], [172.0625, 279.0], [173.082306, 119.0], [184.063202, 392.0], [184.087799, 121.0], [185.045105, 142.0], [185.082703, 893.0], [186.065598, 268.0], [198.078598, 209.0], [199.0616, 386.0], [199.077301, 475.0], [200.094498, 124.0], [226.089493, 591.0], [226.110992, 397.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 99.9152 Da; putative annotation: N/A; putative formula: C2H-1O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ136_neg_1:scan:5061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343298", "EXTRACTSCAN": "21759", "SCANS": "21759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4792100000-25281f571ed1a1174d81"}, "peaks": [[61.0429, 47.0], [67.147598, 53.0], [75.147102, 60.0], [78.917801, 137.0], [80.915604, 88.0], [96.959198, 75.0], [99.924896, 75.0], [116.927597, 999.0], [129.672806, 48.0], [216.989197, 61.0], [221.463699, 105.0], [221.488907, 71.0], [221.739395, 59.0], [252.989395, 130.0], [256.975708, 42.0], [266.986511, 113.0], [272.995605, 419.0], [290.987915, 73.0], [293.002197, 126.0], [328.987213, 52.0], [336.995392, 57.0], [356.981415, 47.0], [376.987488, 124.0], [396.990295, 63.0], [416.978607, 118.0], [436.99649, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SU-5416 (delta mass: 162.0628 Da; putative annotation: N/A; putative formula: C7H15PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:2106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343299", "EXTRACTSCAN": "21760", "SCANS": "21760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0491000000-946274729250525ebd0d"}, "peaks": [[73.027901, 13.0], [88.986504, 11.0], [99.0438, 10.0], [110.023499, 12.0], [111.042999, 12.0], [123.043602, 18.0], [125.059097, 15.0], [135.079803, 18.0], [136.051697, 40.0], [137.059402, 18.0], [139.074905, 16.0], [151.075394, 23.0], [164.082901, 49.0], [167.033798, 11.0], [175.111893, 17.0], [178.098602, 25.0], [192.114105, 27.0], [193.122406, 336.0], [197.128906, 11.0], [203.070297, 11.0], [204.078201, 148.0], [207.101501, 23.0], [219.102707, 46.0], [236.104797, 26.0], [237.112793, 999.0], [241.117996, 31.0], [275.104889, 10.0], [399.165985, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Hydroxymethyl)-6-methylpyridin-3-ol (delta mass: 30.0097 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "168.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S3_W1:scan:479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343300", "EXTRACTSCAN": "21761", "SCANS": "21761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0900000000-bff32a6d6a847712dc59"}, "peaks": [[107.036598, 489.0], [108.046303, 768.0], [121.050903, 130.0], [122.059799, 392.0], [136.039505, 999.0], [138.056, 659.0], [150.051605, 145.0], [166.052399, 457.0], [168.056793, 77.0], [168.072296, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 578.1795 Da; putative annotation: N/A; putative formula: C24H30N6O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:21100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343301", "EXTRACTSCAN": "21762", "SCANS": "21762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02or-3940000000-09831dc805c5f5808249"}, "peaks": [[56.3606, 49.0], [61.9869, 643.0], [63.991699, 49.0], [81.033096, 65.0], [83.012199, 53.0], [92.175102, 83.0], [93.0336, 88.0], [95.806099, 54.0], [112.984299, 130.0], [119.049103, 229.0], [123.0439, 222.0], [125.023102, 641.0], [129.974396, 131.0], [145.028, 325.0], [146.964905, 110.0], [167.033905, 750.0], [174.955307, 81.0], [179.033997, 69.0], [191.945496, 96.0], [223.076904, 91.0], [257.163208, 57.0], [273.076813, 999.0], [274.081085, 131.0], [419.115692, 119.0], [435.13031, 157.0], [539.171082, 132.0], [583.162598, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 120.0573 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_H6:scan:440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343302", "EXTRACTSCAN": "21763", "SCANS": "21763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbj-9420000000-ab87338627bc0aa13006"}, "peaks": [[52.746498, 250.0], [57.602501, 323.0], [59.0131, 483.0], [67.0895, 224.0], [69.049896, 281.0], [69.069298, 278.0], [71.013199, 554.0], [74.837601, 235.0], [77.560204, 276.0], [77.847298, 248.0], [84.574203, 318.0], [89.024002, 999.0], [99.008904, 343.0], [101.0243, 782.0], [119.034897, 358.0], [119.050003, 411.0], [122.3592, 316.0], [199.071793, 286.0], [215.261703, 350.0], [279.039215, 411.0], [299.148804, 633.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 296.3238 Da; putative annotation: N/A; putative formula: C19H40N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S062:scan:20735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343303", "EXTRACTSCAN": "21764", "SCANS": "21764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0109506000-b653b828d80ad6e2cf9a"}, "peaks": [[113.025703, 207.0], [167.107498, 75.0], [175.024902, 142.0], [284.096588, 62.0], [314.143585, 76.0], [329.160187, 148.0], [335.222687, 77.0], [343.139099, 999.0], [344.142792, 233.0], [345.141998, 72.0], [367.151611, 64.0], [383.157898, 164.0], [385.17099, 445.0], [386.174713, 72.0], [387.162598, 88.0], [389.186615, 56.0], [413.216492, 109.0], [427.204712, 56.0], [428.209808, 61.0], [429.210114, 186.0], [431.226593, 185.0], [445.184204, 55.0], [445.214508, 53.0], [447.188599, 53.0], [447.208588, 53.0], [453.212006, 62.0], [459.240204, 193.0], [460.237793, 73.0], [476.088501, 55.0], [477.218292, 80.0], [481.237915, 119.0], [615.308228, 89.0], [621.221008, 62.0], [625.351929, 122.0], [628.330383, 158.0], [629.254883, 86.0], [629.342224, 63.0], [632.276917, 53.0], [643.311096, 59.0], [649.276917, 67.0], [664.309998, 110.0], [666.292114, 59.0], [675.303284, 74.0], [683.273926, 60.0], [683.30542, 60.0], [687.282471, 257.0], [688.281128, 82.0], [689.349426, 55.0], [695.296814, 78.0], [696.323486, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 78.0469 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B2:scan:101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343304", "EXTRACTSCAN": "21765", "SCANS": "21765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9810000000-61410d7471c5a0fc915b"}, "peaks": [[50.296299, 95.0], [56.6115, 98.0], [59.013302, 606.0], [60.986401, 436.0], [71.013199, 273.0], [71.954102, 109.0], [72.992599, 354.0], [73.029099, 248.0], [75.0084, 999.0], [78.958504, 140.0], [81.034401, 132.0], [83.013603, 142.0], [83.049797, 184.0], [85.029099, 292.0], [86.986099, 200.0], [87.008499, 224.0], [87.044899, 257.0], [95.050003, 245.0], [97.065903, 131.0], [99.008499, 545.0], [99.044899, 238.0], [100.627197, 126.0], [102.975403, 225.0], [103.284698, 124.0], [111.044998, 215.0], [113.024597, 243.0], [113.060997, 257.0], [115.039597, 150.0], [123.081596, 120.0], [125.060799, 142.0], [125.097198, 136.0], [139.040298, 318.0], [139.076599, 548.0], [145.051407, 138.0], [153.944794, 153.0], [160.940399, 148.0], [165.055603, 283.0], [165.092606, 179.0], [183.066101, 658.0], [183.1026, 306.0], [186.951904, 676.0], [187.098099, 464.0], [201.078094, 176.0], [201.113907, 247.0], [202.928604, 243.0], [227.093094, 407.0], [227.576004, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 729.5308 Da; putative annotation: N/A; putative formula: C40H76NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "908.587000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:6480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343305", "EXTRACTSCAN": "21766", "SCANS": "21766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wtl-7900000000-f19b9347459bab282de0"}, "peaks": [[65.745003, 23.0], [68.542603, 92.0], [71.012497, 527.0], [73.028, 56.0], [73.825798, 21.0], [74.962502, 22.0], [75.7192, 19.0], [81.686897, 24.0], [83.012398, 30.0], [84.868202, 21.0], [85.028198, 54.0], [87.007401, 33.0], [89.023102, 806.0], [92.926804, 147.0], [94.923798, 267.0], [95.012604, 22.0], [96.149101, 24.0], [97.028198, 50.0], [97.277298, 24.0], [101.019997, 40.0], [101.023201, 999.0], [104.388702, 23.0], [113.023399, 515.0], [119.033997, 625.0], [124.609703, 24.0], [143.034103, 106.0], [144.489502, 22.0], [154.883896, 26.0], [161.0448, 104.0], [166.246002, 25.0], [179.055603, 224.0], [189.002594, 25.0], [194.764008, 28.0], [195.876007, 25.0], [220.180099, 28.0], [221.066101, 33.0], [258.693512, 24.0], [269.248993, 87.0], [368.844086, 28.0], [442.452698, 23.0], [512.218628, 26.0], [521.470581, 30.0], [554.308594, 26.0], [683.440491, 28.0], [828.160828, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 302.1635 Da; putative annotation: N/A; putative formula: C10H22N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343306", "EXTRACTSCAN": "21767", "SCANS": "21767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-4694000000-4ddf3fb10d3c0d48d106"}, "peaks": [[52.755798, 22.0], [57.0331, 106.0], [58.274601, 22.0], [61.830502, 23.0], [90.971703, 27.0], [93.033302, 83.0], [97.015503, 42.0], [99.0439, 857.0], [111.043999, 65.0], [119.049004, 130.0], [120.080803, 133.0], [124.0756, 748.0], [134.096603, 122.0], [147.044296, 49.0], [163.076294, 144.0], [189.055206, 51.0], [190.123505, 70.0], [205.0672, 58.0], [205.086395, 951.0], [205.104904, 50.0], [217.086304, 49.0], [255.149902, 50.0], [256.262604, 30.0], [257.165985, 820.0], [258.17041, 35.0], [270.690186, 34.0], [289.157013, 93.0], [309.115295, 32.0], [311.129211, 999.0], [312.131989, 64.0], [332.286194, 28.0], [465.23999, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 67.8962 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.947000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002432:YW_20201206_264:scan:1407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343307", "EXTRACTSCAN": "21768", "SCANS": "21768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1920000000-972cd80aaef3b71c51bf"}, "peaks": [[56.820301, 63.0], [59.013699, 164.0], [83.290604, 63.0], [83.837997, 66.0], [84.032402, 86.0], [100.933601, 83.0], [134.060898, 236.0], [143.951797, 119.0], [144.581802, 69.0], [156.959595, 94.0], [159.236801, 65.0], [175.941803, 124.0], [178.042999, 83.0], [178.050598, 999.0], [179.238602, 66.0], [179.473206, 69.0], [189.957199, 127.0], [200.949799, 150.0], [201.957397, 137.0], [202.798203, 82.0], [204.334503, 70.0], [211.927307, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 804.4443 Da; putative annotation: N/A; putative formula: C39H68N2O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "965.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343308", "EXTRACTSCAN": "21769", "SCANS": "21769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wti-9704001400-4f705d826fdb2c442993"}, "peaks": [[71.012802, 697.0], [73.028099, 213.0], [89.023201, 851.0], [94.965401, 199.0], [101.0233, 729.0], [113.022797, 264.0], [126.903603, 211.0], [161.044495, 522.0], [303.161804, 767.0], [340.670502, 258.0], [628.786316, 256.0], [767.457825, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 18.0478 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301329_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_5_Neg:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343309", "EXTRACTSCAN": "21770", "SCANS": "21770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9725000000-0395b283ce4063b33f8b"}, "peaks": [[57.033798, 156.0], [59.012901, 460.0], [71.012901, 334.0], [71.049103, 149.0], [72.992104, 414.0], [73.028397, 330.0], [75.007797, 199.0], [79.956398, 131.0], [80.964302, 452.0], [83.049301, 142.0], [85.028702, 362.0], [86.024101, 134.0], [87.007797, 306.0], [89.0233, 157.0], [95.0494, 145.0], [97.028297, 155.0], [99.007599, 202.0], [99.044296, 206.0], [101.023697, 292.0], [109.028801, 130.0], [109.064903, 135.0], [111.044502, 213.0], [112.039299, 160.0], [113.023399, 260.0], [113.060204, 129.0], [115.039398, 174.0], [121.065102, 131.0], [123.044502, 234.0], [128.034897, 161.0], [135.080902, 137.0], [138.055206, 147.0], [139.038895, 139.0], [140.071396, 352.0], [149.059998, 159.0], [163.076401, 151.0], [175.112305, 177.0], [177.091202, 133.0], [193.085403, 151.0], [201.090393, 131.0], [219.102402, 179.0], [219.680801, 402.0], [237.113403, 157.0], [281.102295, 198.0], [325.092712, 276.0], [325.129486, 168.0], [343.097595, 143.0], [343.1362, 269.0], [369.076813, 338.0], [387.094299, 999.0], [387.141388, 655.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 552.3149 Da; putative annotation: N/A; putative formula: C32H40N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_H2_129_127:scan:1917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343310", "EXTRACTSCAN": "21771", "SCANS": "21771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9110001000-4a5df3a6964bdbb9cd57"}, "peaks": [[53.215099, 212.0], [59.013, 999.0], [61.9566, 190.0], [70.630402, 186.0], [71.0131, 513.0], [71.159302, 234.0], [75.463402, 195.0], [75.529297, 215.0], [78.208199, 254.0], [79.810997, 223.0], [89.023903, 802.0], [90.793098, 248.0], [101.024101, 634.0], [179.056503, 307.0], [219.333801, 238.0], [231.704498, 248.0], [484.445007, 268.0], [671.343079, 693.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 348.3754 Da; putative annotation: N/A; putative formula: C25H48)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.511000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:2917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343311", "EXTRACTSCAN": "21772", "SCANS": "21772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-9400001000-8f115825e591fe4175b2"}, "peaks": [[54.1315, 136.0], [54.989601, 156.0], [55.877899, 166.0], [56.657299, 153.0], [59.012299, 967.0], [60.026001, 145.0], [71.012497, 434.0], [72.3508, 157.0], [74.023201, 409.0], [84.190804, 164.0], [85.125504, 165.0], [89.022797, 999.0], [89.929298, 188.0], [101.023003, 618.0], [112.984901, 195.0], [113.022903, 428.0], [116.926697, 231.0], [119.033501, 506.0], [240.012497, 193.0], [244.221405, 193.0], [301.212585, 184.0], [365.377991, 236.0], [453.817413, 199.0], [565.064819, 203.0], [615.454712, 229.0], [641.022827, 220.0], [657.214722, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of kainic acid CollisionEnergy:102040 (delta mass: 42.9962 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_2_NEG_C18:scan:9765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343312", "EXTRACTSCAN": "21773", "SCANS": "21773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5790000000-77eda884cceb578aa454"}, "peaks": [[55.0186, 156.0], [56.022202, 45.0], [57.034401, 23.0], [59.0135, 36.0], [81.070602, 43.0], [82.073898, 38.0], [85.029099, 74.0], [86.037003, 200.0], [87.040298, 87.0], [96.248001, 20.0], [99.816002, 20.0], [104.083, 18.0], [108.053497, 36.0], [109.065697, 112.0], [110.069, 135.0], [116.928497, 100.0], [140.0802, 33.0], [148.085098, 23.0], [150.100296, 98.0], [153.055405, 29.0], [154.059204, 92.0], [167.107895, 59.0], [168.111206, 212.0], [211.098099, 95.0], [212.077698, 31.0], [212.101395, 999.0], [212.135803, 24.0], [222.398895, 22.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 176.0318 Da; putative annotation: N/A; putative formula: C6H8O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343313", "EXTRACTSCAN": "21774", "SCANS": "21774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-2904000000-3aef6427d28d4df466d2"}, "peaks": [[51.784901, 11.0], [57.033199, 15.0], [59.012402, 60.0], [61.058601, 11.0], [67.017502, 24.0], [69.033203, 21.0], [69.762604, 42.0], [71.012497, 85.0], [72.991699, 33.0], [75.007202, 46.0], [81.033302, 24.0], [85.028297, 52.0], [87.007103, 32.0], [88.038902, 38.0], [93.033096, 118.0], [95.012299, 19.0], [95.048798, 43.0], [96.780701, 24.0], [97.929199, 20.0], [107.012497, 63.0], [108.020302, 19.0], [109.028099, 145.0], [111.042397, 11.0], [113.022697, 43.0], [115.086304, 14.0], [119.049202, 14.0], [121.027802, 40.0], [122.035797, 26.0], [123.043701, 224.0], [124.014801, 16.0], [125.023003, 213.0], [129.065598, 18.0], [137.022903, 49.0], [139.038696, 56.0], [149.022797, 33.0], [151.038696, 124.0], [154.284897, 12.0], [162.641098, 12.0], [163.037796, 14.0], [165.0177, 27.0], [166.024796, 12.0], [167.033707, 442.0], [169.013, 420.0], [169.028107, 15.0], [173.044495, 87.0], [181.048996, 58.0], [191.055405, 68.0], [343.066498, 999.0], [343.160614, 44.0], [343.200012, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 103.0637 Da; putative annotation: N/A; putative formula: C4H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S13_neg_2:scan:608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343314", "EXTRACTSCAN": "21775", "SCANS": "21775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-b99a93b2ecd322799887"}, "peaks": [[51.023102, 10.0], [57.033401, 13.0], [58.028801, 431.0], [59.013, 21.0], [68.013199, 25.0], [71.013, 13.0], [73.028603, 11.0], [77.9646, 32.0], [78.033997, 337.0], [80.0495, 16.0], [94.028999, 38.0], [97.028503, 10.0], [99.044098, 17.0], [109.028397, 12.0], [110.060303, 94.0], [111.043999, 16.0], [115.038803, 11.0], [120.044601, 245.0], [121.075203, 10.0], [122.023697, 17.0], [122.060204, 186.0], [123.008202, 17.0], [123.044502, 22.0], [136.039795, 19.0], [137.023697, 14.0], [137.060196, 20.0], [137.071198, 19.0], [138.055099, 19.0], [140.070908, 22.0], [152.022003, 12.0], [152.070999, 138.0], [153.054794, 18.0], [154.049896, 15.0], [154.087006, 38.0], [164.035095, 76.0], [164.056396, 15.0], [164.071106, 169.0], [181.036697, 12.0], [182.045303, 16.0], [196.061096, 999.0], [196.081802, 15.0], [196.096207, 33.0], [218.879807, 17.0], [218.906006, 39.0], [299.078003, 12.0], [299.115112, 34.0], [299.1521, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FUCOSE (delta mass: 91.0355 Da; putative annotation: N/A; putative formula: CH5N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:10704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343315", "EXTRACTSCAN": "21776", "SCANS": "21776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9530000000-06b0f677b9690221c16f"}, "peaks": [[45.157001, 130.0], [59.014, 999.0], [60.017399, 219.0], [62.116699, 141.0], [62.494999, 123.0], [71.014297, 290.0], [81.435303, 141.0], [89.024597, 385.0], [90.027901, 239.0], [101.024498, 349.0], [102.028198, 201.0], [115.195198, 144.0], [120.414398, 144.0], [161.048706, 178.0], [162.050903, 186.0], [168.431305, 146.0], [180.059799, 153.0], [254.055298, 229.0], [254.098007, 884.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnusone (delta mass: 178.3817 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S090:scan:8700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343316", "EXTRACTSCAN": "21777", "SCANS": "21777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0490300000-be0c3d6662855dab3431"}, "peaks": [[103.057602, 22.0], [108.042999, 23.0], [109.020203, 68.0], [127.049797, 33.0], [134.029999, 38.0], [135.079697, 25.0], [139.040894, 26.0], [140.058502, 86.0], [146.061295, 70.0], [147.041702, 84.0], [164.070297, 37.0], [166.0867, 57.0], [172.990097, 559.0], [173.992401, 81.0], [174.986206, 29.0], [178.015106, 48.0], [178.045303, 63.0], [183.063904, 99.0], [188.979401, 20.0], [200.0746, 46.0], [208.057907, 47.0], [230.047806, 149.0], [231.114197, 22.0], [243.159393, 85.0], [244.059692, 164.0], [244.0802, 34.0], [254.114807, 23.0], [261.083893, 170.0], [275.100891, 313.0], [277.106995, 49.0], [291.106995, 402.0], [292.098999, 106.0], [293.068695, 102.0], [293.112793, 999.0], [294.110413, 203.0], [299.129395, 25.0], [301.092987, 19.0], [465.100403, 63.0], [466.04071, 70.0], [468.151611, 32.0], [469.128601, 47.0], [469.179108, 118.0], [470.07019, 63.0], [470.140686, 32.0], [470.171509, 118.0], [470.227997, 47.0], [471.107788, 111.0], [471.1297, 127.0], [471.171814, 157.0], [471.181305, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 102.034 Da; putative annotation: N/A; putative formula: C3H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:5804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343317", "EXTRACTSCAN": "21778", "SCANS": "21778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-7911000000-98e034db5fa5938d1a26"}, "peaks": [[34.969501, 70.0], [41.995998, 60.0], [44.9958, 60.0], [53.0406, 60.0], [57.034199, 70.0], [59.014599, 70.0], [61.986599, 568.0], [71.014603, 209.0], [71.701897, 60.0], [73.026497, 209.0], [79.023598, 60.0], [81.031403, 60.0], [87.0103, 70.0], [89.024902, 349.0], [96.525299, 60.0], [97.027199, 209.0], [101.021103, 999.0], [113.019501, 140.0], [115.038002, 70.0], [119.034897, 140.0], [119.944298, 60.0], [123.040802, 60.0], [125.022301, 60.0], [131.034393, 70.0], [143.031204, 140.0], [149.046402, 60.0], [154.998306, 60.0], [161.048798, 502.0], [179.063293, 279.0], [221.061295, 70.0], [221.975296, 60.0], [241.014801, 60.0], [251.986893, 60.0], [256.099487, 60.0], [263.068787, 140.0], [302.962402, 60.0], [317.018402, 60.0], [340.084015, 60.0], [341.110992, 140.0], [383.040802, 60.0], [406.895996, 60.0], [407.006592, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 350.3546 Da; putative annotation: N/A; putative formula: C24H46O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run237:scan:4630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343318", "EXTRACTSCAN": "21779", "SCANS": "21779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0930000000-3e25eef9b152e228e91b"}, "peaks": [[81.0345, 223.0], [82.038002, 32.0], [109.065903, 161.0], [110.069199, 30.0], [111.045197, 60.0], [123.045197, 430.0], [124.0485, 116.0], [125.024498, 635.0], [126.027702, 136.0], [135.045395, 61.0], [151.003799, 59.0], [151.076508, 758.0], [152.079895, 336.0], [167.028793, 29.0], [167.035004, 380.0], [168.038406, 155.0], [173.493896, 52.0], [173.503006, 164.0], [179.035004, 72.0], [202.078796, 999.0], [202.095901, 234.0], [202.100494, 138.0], [202.107697, 70.0], [338.351288, 98.0], [474.440002, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbazole (delta mass: 47.9672 Da; putative annotation: N/A; putative formula: OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_506:scan:6909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343319", "EXTRACTSCAN": "21780", "SCANS": "21780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-eda745c0e095029f15d5"}, "peaks": [[50.0672, 18.0], [51.417099, 19.0], [52.063, 24.0], [57.975101, 71.0], [64.018799, 20.0], [65.3573, 23.0], [66.154602, 21.0], [66.587502, 27.0], [75.009499, 29.0], [90.034897, 57.0], [95.425598, 28.0], [116.050797, 165.0], [124.858398, 22.0], [129.353195, 25.0], [140.050598, 281.0], [158.881195, 27.0], [164.050797, 353.0], [166.066406, 999.0], [168.045502, 65.0], [193.480896, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 450.1745 Da; putative annotation: N/A; putative formula: C20H34O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:1986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343320", "EXTRACTSCAN": "21781", "SCANS": "21781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9200060000-8507b87e122c6a951238"}, "peaks": [[59.012501, 481.0], [59.912201, 64.0], [60.165699, 30.0], [69.033401, 41.0], [71.012497, 376.0], [71.040802, 62.0], [71.044296, 43.0], [73.028198, 202.0], [85.028, 44.0], [89.023003, 249.0], [99.0075, 320.0], [101.023201, 94.0], [109.202499, 31.0], [109.8964, 37.0], [116.139397, 33.0], [121.028297, 30.0], [121.065002, 48.0], [131.0336, 56.0], [149.044601, 162.0], [191.054398, 77.0], [463.183594, 115.0], [500.281097, 37.0], [507.173615, 91.0], [509.187195, 133.0], [521.18988, 115.0], [539.199829, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 190.1 Da; putative annotation: N/A; putative formula: C5H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_1:scan:928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343321", "EXTRACTSCAN": "21782", "SCANS": "21782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8911000000-116ffe283842d113f5ad"}, "peaks": [[57.0336, 370.0], [59.012901, 932.0], [71.012901, 549.0], [72.992203, 479.0], [73.028503, 490.0], [75.007599, 251.0], [80.964104, 734.0], [83.049103, 302.0], [85.028603, 999.0], [87.008003, 705.0], [87.044098, 320.0], [89.023399, 331.0], [95.049301, 290.0], [96.9589, 232.0], [97.028503, 433.0], [99.044197, 725.0], [101.023598, 443.0], [109.028503, 323.0], [111.044197, 468.0], [112.984497, 255.0], [113.023499, 430.0], [113.059799, 260.0], [115.039299, 266.0], [121.064697, 248.0], [123.044296, 629.0], [125.0233, 235.0], [125.059898, 431.0], [127.039001, 311.0], [137.059906, 626.0], [139.039307, 301.0], [139.075699, 406.0], [141.054794, 530.0], [149.059799, 336.0], [151.075394, 245.0], [153.054703, 348.0], [153.091705, 300.0], [163.075897, 418.0], [165.055206, 252.0], [165.0914, 280.0], [167.071106, 299.0], [207.102997, 338.0], [219.102402, 265.0], [221.118805, 406.0], [225.032593, 313.0], [337.166992, 312.0], [355.134888, 267.0], [355.175598, 463.0], [355.217102, 292.0], [401.088104, 257.0], [401.136414, 589.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dihydroxy-1,3-dimethylimidazolidin-2-one (delta mass: 59.0158 Da; putative annotation: N/A; putative formula: C5HNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:12:scan:769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343322", "EXTRACTSCAN": "21783", "SCANS": "21783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0920000000-6bc2b610733966bde6cd"}, "peaks": [[58.356899, 12.0], [78.957703, 11.0], [85.064796, 44.0], [88.039299, 32.0], [117.045197, 21.0], [119.060501, 41.0], [131.047897, 53.0], [131.060699, 27.0], [133.076401, 27.0], [143.456604, 11.0], [144.056503, 70.0], [145.063904, 307.0], [146.071793, 926.0], [158.071793, 473.0], [159.055893, 22.0], [159.915207, 22.0], [160.050797, 26.0], [160.087494, 215.0], [160.912399, 64.0], [171.043304, 110.0], [174.065796, 48.0], [175.917603, 55.0], [176.082794, 32.0], [176.906799, 77.0], [177.932999, 30.0], [179.839005, 11.0], [186.067001, 268.0], [192.927902, 21.0], [193.928406, 174.0], [194.9245, 32.0], [202.062302, 52.0], [204.077698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 100.053 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343323", "EXTRACTSCAN": "21784", "SCANS": "21784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1615900000-a3a0ab1defaed873d230"}, "peaks": [[59.014301, 87.0], [89.0224, 129.0], [89.027496, 43.0], [97.027603, 45.0], [101.028603, 114.0], [101.0578, 137.0], [117.054398, 246.0], [119.036797, 174.0], [141.019608, 135.0], [143.033905, 82.0], [161.042007, 130.0], [179.056702, 106.0], [179.068298, 30.0], [217.133408, 167.0], [279.125305, 152.0], [303.141693, 79.0], [321.076599, 41.0], [321.089111, 244.0], [323.094391, 123.0], [341.105591, 441.0], [441.161194, 999.0], [441.2005, 477.0], [441.247894, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 360.1771 Da; putative annotation: N/A; putative formula: C14H20N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343324", "EXTRACTSCAN": "21785", "SCANS": "21785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2910080000-f645e45d0705a3132c32"}, "peaks": [[71.013702, 218.0], [85.032997, 22.0], [89.023201, 22.0], [101.021004, 119.0], [113.025902, 75.0], [131.033905, 108.0], [143.033707, 28.0], [143.042099, 57.0], [161.041306, 180.0], [161.047195, 225.0], [161.052994, 240.0], [209.115097, 171.0], [521.224976, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-imidazol-5-yl-2-[(4-methoxyphenyl)carbonylamino]propanoic acid CollisionEnergy:205060 (delta mass: 46.0161 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16489_NEG:scan:1390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343325", "EXTRACTSCAN": "21786", "SCANS": "21786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w1-3960000000-012d1f58a71ef008c074"}, "peaks": [[85.028999, 134.0], [87.066002, 99.0], [89.427399, 93.0], [96.053802, 98.0], [98.060799, 470.0], [99.957298, 93.0], [99.973198, 96.0], [101.725998, 108.0], [111.853699, 100.0], [124.040497, 935.0], [127.0401, 404.0], [131.0401, 105.0], [142.051193, 480.0], [196.061493, 636.0], [214.072006, 842.0], [217.167496, 125.0], [270.098694, 147.0], [288.108398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CREATININE (delta mass: 70.0409 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_GF_1:scan:1819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343326", "EXTRACTSCAN": "21787", "SCANS": "21787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-c05c1e6ccbb586c1aca8"}, "peaks": [[68.994598, 38.0], [71.012802, 21.0], [89.0233, 18.0], [101.023598, 18.0], [108.044296, 198.0], [112.050499, 375.0], [112.984398, 121.0], [116.994797, 40.0], [120.044296, 14.0], [138.022598, 11.0], [138.054901, 999.0], [138.0811, 13.0], [139.058502, 52.0], [139.091003, 14.0], [154.097198, 20.0], [162.999603, 12.0], [181.070206, 22.0], [182.028107, 16.0], [182.0448, 310.0], [182.092606, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 41.9956 Da; putative annotation: N/A; putative formula: C2H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_102:scan:1365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343327", "EXTRACTSCAN": "21788", "SCANS": "21788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0039000000-956ee3fffcc78c7fd4e0"}, "peaks": [[136.982498, 21.0], [165.012802, 14.0], [167.119095, 22.0], [193.144699, 18.0], [197.087906, 39.0], [207.192596, 16.0], [210.985001, 48.0], [217.179596, 25.0], [219.239899, 16.0], [223.170593, 36.0], [225.203506, 28.0], [229.062897, 16.0], [235.202393, 21.0], [237.141998, 58.0], [241.091797, 35.0], [243.093704, 25.0], [243.899094, 30.0], [249.078598, 19.0], [254.951599, 35.0], [257.018005, 23.0], [263.059509, 32.0], [267.049896, 35.0], [269.11261, 32.0], [269.88031, 34.0], [279.056793, 44.0], [281.167511, 96.0], [285.125092, 27.0], [293.275513, 27.0], [295.074493, 16.0], [296.221405, 42.0], [297.181396, 134.0], [299.065887, 279.0], [305.072601, 15.0], [307.151215, 150.0], [311.091797, 101.0], [313.030914, 66.0], [315.16861, 38.0], [323.189209, 28.0], [325.109711, 301.0], [325.71701, 28.0], [326.920502, 19.0], [333.173889, 16.0], [341.08551, 81.0], [343.115692, 742.0], [344.049011, 15.0], [349.291199, 91.0], [351.139008, 169.0], [355.208801, 197.0], [369.039215, 999.0], [369.790405, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzo[f]quinoxaline-7-sulfonamide, 1,2,3,4-tetrahydro-6-nitro-2,3-dioxo- (delta mass: 92.0015 Da; putative annotation: N/A; putative formula: C4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:2:scan:2584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343328", "EXTRACTSCAN": "21789", "SCANS": "21789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009000000-87da1926354dd84387a0"}, "peaks": [[74.139198, 93.0], [78.987099, 85.0], [111.340599, 82.0], [112.097298, 109.0], [237.160995, 93.0], [286.211395, 102.0], [334.999603, 999.0], [353.010986, 298.0], [381.004913, 392.0], [399.016205, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 150.0317 Da; putative annotation: Vanillic acid_CID20_170906; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:6021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343329", "EXTRACTSCAN": "21790", "SCANS": "21790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4910000000-856e82cd6c2672ec58c9"}, "peaks": [[57.130001, 60.0], [59.0131, 301.0], [59.493, 58.0], [62.405399, 63.0], [62.4174, 61.0], [63.4217, 61.0], [70.385597, 57.0], [71.013199, 190.0], [79.577103, 68.0], [82.325996, 61.0], [87.959297, 62.0], [89.024002, 289.0], [91.912804, 236.0], [96.657799, 69.0], [101.0242, 174.0], [101.027603, 67.0], [106.496498, 70.0], [108.021599, 131.0], [108.675598, 64.0], [110.938202, 68.0], [113.024399, 156.0], [123.045097, 287.0], [125.418999, 83.0], [152.011398, 208.0], [155.418396, 83.0], [165.056198, 115.0], [167.034805, 999.0], [168.038193, 101.0], [174.573807, 66.0], [175.766296, 81.0], [176.701004, 68.0], [177.708405, 63.0], [181.050507, 152.0], [194.022202, 79.0], [209.045898, 317.0], [230.384293, 84.0], [250.805206, 72.0], [250.858597, 76.0], [268.269989, 75.0], [329.089691, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 198.0685 Da; putative annotation: Euparin; putative formula: C13H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:3685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343330", "EXTRACTSCAN": "21791", "SCANS": "21791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-6971000000-e9c966fdcbccb5b66c44"}, "peaks": [[54.233501, 25.0], [57.0331, 48.0], [59.012501, 165.0], [61.668301, 33.0], [71.012398, 114.0], [72.991501, 41.0], [75.007202, 88.0], [76.2314, 29.0], [85.028099, 205.0], [87.007301, 57.0], [89.022797, 45.0], [95.012497, 56.0], [99.007401, 58.0], [113.023102, 231.0], [114.305199, 31.0], [115.1791, 35.0], [117.017403, 38.0], [136.583496, 34.0], [159.0289, 42.0], [172.052399, 97.0], [173.059097, 81.0], [173.487503, 35.0], [175.024994, 43.0], [189.987198, 36.0], [192.042099, 261.0], [193.049805, 286.0], [215.070694, 999.0], [276.303711, 40.0], [391.064606, 121.0], [391.107605, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 264.2448 Da; putative annotation: (Z)-6-Octadecenoic acid; putative formula: C18H32O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:6940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343331", "EXTRACTSCAN": "21792", "SCANS": "21792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-4390400000-ba4a29bd14477c9cdcd1"}, "peaks": [[57.032101, 14.0], [57.034698, 13.0], [59.011101, 39.0], [59.0144, 21.0], [67.016403, 12.0], [69.968102, 19.0], [71.011002, 56.0], [71.015198, 13.0], [72.990196, 30.0], [73.026901, 10.0], [75.005898, 194.0], [75.010696, 50.0], [85.026604, 38.0], [85.031998, 13.0], [87.006104, 11.0], [93.031998, 16.0], [99.005798, 29.0], [125.0578, 27.0], [129.016098, 76.0], [147.028503, 205.0], [165.016403, 17.0], [165.039001, 35.0], [173.043198, 15.0], [281.215515, 11.0], [281.248413, 999.0], [282.250702, 16.0], [293.10199, 13.0], [295.264496, 12.0], [429.286194, 471.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 426.1888 Da; putative annotation: (2E,4E)-5-(3-(Hexopyranosyloxy)-8-hydroxy-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid; putative formula: C21H30O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:2658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343332", "EXTRACTSCAN": "21793", "SCANS": "21793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6600910000-46d36fa8ccbe7a73ce54"}, "peaks": [[71.0121, 203.0], [73.027802, 62.0], [83.012299, 53.0], [83.583, 29.0], [85.027802, 141.0], [87.007202, 26.0], [88.986603, 52.0], [89.022797, 269.0], [90.359001, 28.0], [96.007401, 52.0], [99.007202, 29.0], [99.043404, 81.0], [100.981201, 28.0], [101.022697, 280.0], [113.022697, 183.0], [119.033699, 87.0], [127.049896, 72.0], [128.0336, 72.0], [130.0858, 81.0], [132.044601, 36.0], [143.033005, 40.0], [155.080994, 29.0], [189.127594, 43.0], [193.655106, 27.0], [224.657303, 27.0], [238.083496, 59.0], [265.723999, 34.0], [314.989105, 31.0], [443.191895, 999.0], [485.201691, 385.0], [525.232178, 57.0], [587.241089, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 260.0892 Da; putative annotation: Securiterpenoside; putative formula: C11H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343333", "EXTRACTSCAN": "21794", "SCANS": "21794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9740000000-0acdacccd617e108037d"}, "peaks": [[51.141701, 13.0], [59.012402, 210.0], [63.348202, 17.0], [65.360901, 17.0], [71.012398, 999.0], [73.028198, 33.0], [83.012802, 17.0], [85.028198, 76.0], [89.022903, 286.0], [97.028198, 152.0], [97.471001, 19.0], [99.007301, 20.0], [101.023102, 217.0], [113.023003, 172.0], [115.038696, 705.0], [119.0336, 120.0], [150.031097, 20.0], [151.341095, 21.0], [161.0448, 29.0], [162.361298, 17.0], [163.060303, 167.0], [165.054596, 71.0], [195.064896, 28.0], [259.082001, 748.0], [271.135712, 18.0], [277.092804, 64.0], [281.139587, 27.0], [308.938599, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 27.9846 Da; putative annotation: N/A; putative formula: CHO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_66_Top10_posneg:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343334", "EXTRACTSCAN": "21795", "SCANS": "21795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-64e6409aa006e3c8f2c9"}, "peaks": [[66.034401, 165.0], [66.034698, 167.0], [79.956596, 200.0], [79.956902, 340.0], [79.957298, 415.0], [79.957603, 299.0], [79.958, 161.0], [108.044197, 133.0], [108.044701, 283.0], [108.045197, 440.0], [108.045799, 436.0], [108.046303, 279.0], [108.046799, 130.0], [134.059097, 163.0], [134.059799, 472.0], [134.060501, 801.0], [134.061295, 999.0], [134.061996, 746.0], [134.062698, 423.0], [134.063507, 132.0], [135.064194, 163.0], [135.065002, 163.0], [136.039993, 126.0], [136.040802, 130.0], [136.065704, 162.0], [136.066498, 267.0], [136.0672, 406.0], [136.067902, 518.0], [136.068695, 576.0], [136.069504, 412.0], [136.070206, 221.0], [136.076096, 179.0], [136.076904, 215.0], [136.077606, 160.0], [152.034805, 141.0], [152.035599, 153.0], [180.032501, 187.0], [180.033707, 251.0], [180.034805, 207.0], [180.035995, 124.0], [180.053101, 225.0], [180.054199, 515.0], [180.055405, 819.0], [180.056503, 943.0], [180.057693, 762.0], [180.058807, 495.0], [180.059998, 264.0], [180.065704, 220.0], [180.066803, 297.0], [180.067993, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343335", "EXTRACTSCAN": "21796", "SCANS": "21796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9760000000-3ee717b4fbaeef3204bf"}, "peaks": [[50.960999, 29.0], [52.123798, 28.0], [57.033401, 38.0], [59.012798, 353.0], [60.6712, 27.0], [64.113098, 29.0], [71.012901, 101.0], [73.028503, 57.0], [75.007698, 469.0], [85.028503, 352.0], [87.007896, 59.0], [89.023598, 207.0], [99.008202, 33.0], [99.043999, 29.0], [101.023399, 156.0], [113.023598, 46.0], [116.070999, 201.0], [117.018501, 32.0], [117.073898, 142.0], [125.023399, 90.0], [127.0392, 120.0], [128.034805, 44.0], [129.018295, 97.0], [131.034103, 65.0], [147.029205, 177.0], [147.956497, 32.0], [149.415894, 29.0], [157.061005, 84.0], [159.0298, 37.0], [160.975098, 111.0], [173.062103, 33.0], [198.429993, 30.0], [227.543198, 29.0], [237.062698, 38.0], [251.078598, 57.0], [279.072601, 999.0], [279.1026, 71.0], [279.232391, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 78.047 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_072:scan:2052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343336", "EXTRACTSCAN": "21797", "SCANS": "21797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-8900000000-2b792567a9c46d99e6ba"}, "peaks": [[57.0336, 999.0], [59.012901, 787.0], [60.646198, 154.0], [71.012802, 246.0], [71.049599, 181.0], [72.992798, 378.0], [73.028397, 418.0], [83.048897, 520.0], [84.0299, 151.0], [85.028297, 293.0], [87.008102, 276.0], [87.0439, 225.0], [89.289803, 150.0], [95.050003, 271.0], [97.028397, 203.0], [97.064102, 414.0], [99.044502, 160.0], [107.048897, 230.0], [109.0644, 441.0], [111.043999, 338.0], [111.0802, 244.0], [113.0578, 155.0], [115.0392, 251.0], [121.064499, 322.0], [121.101501, 155.0], [123.080498, 548.0], [125.059998, 385.0], [129.053894, 211.0], [137.0961, 470.0], [139.074203, 381.0], [139.112, 325.0], [147.078995, 191.0], [165.091095, 802.0], [165.121994, 213.0], [167.069199, 212.0], [183.101395, 666.0], [209.080399, 212.0], [227.086807, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 2.0256 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-4d-1_IR002__192:scan:4554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343337", "EXTRACTSCAN": "21798", "SCANS": "21798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-2900000000-492a321a5d5382c9f784"}, "peaks": [[69.319199, 73.0], [80.254799, 82.0], [82.028099, 453.0], [109.384201, 79.0], [112.039101, 135.0], [112.6222, 71.0], [126.054703, 84.0], [153.065704, 999.0], [169.060303, 364.0], [171.075699, 619.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 312.0636 Da; putative annotation: N/A; putative formula: C10H20N2O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:10602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343338", "EXTRACTSCAN": "21799", "SCANS": "21799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9525000000-33b91765e8c48a0c3a4b"}, "peaks": [[56.609501, 179.0], [59.013199, 488.0], [60.877998, 189.0], [62.351799, 181.0], [65.790802, 203.0], [71.013397, 470.0], [72.078598, 190.0], [73.0289, 228.0], [74.476196, 221.0], [85.029099, 563.0], [89.0242, 694.0], [90.9077, 200.0], [101.024399, 382.0], [113.024696, 683.0], [125.024399, 385.0], [169.014496, 498.0], [178.666107, 261.0], [178.998199, 281.0], [238.317596, 237.0], [271.025085, 481.0], [298.983307, 491.0], [300.027588, 999.0], [317.816803, 249.0], [329.030609, 468.0], [329.066406, 533.0], [461.136414, 292.0], [505.209198, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 313.1522 Da; putative annotation: N/A; putative formula: C15H23NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17LM_BESC-234-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run71:scan:2663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343339", "EXTRACTSCAN": "21800", "SCANS": "21800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016s-2913200000-ec95b0174e191b3497a5"}, "peaks": [[50.015301, 18.0], [59.013199, 122.0], [61.987801, 23.0], [71.013298, 189.0], [85.029198, 110.0], [89.0242, 428.0], [93.034401, 60.0], [97.065903, 36.0], [101.0243, 137.0], [102.056, 116.0], [109.029503, 160.0], [110.032799, 34.0], [110.061203, 26.0], [113.024399, 120.0], [115.039902, 47.0], [119.035103, 181.0], [131.035202, 31.0], [134.037201, 26.0], [135.833496, 27.0], [143.035004, 69.0], [145.029495, 33.0], [151.040405, 41.0], [152.011597, 49.0], [152.044403, 33.0], [153.019394, 293.0], [154.022598, 139.0], [160.077499, 27.0], [161.045303, 161.0], [166.049606, 32.0], [178.087708, 123.0], [179.040207, 50.0], [179.056107, 999.0], [194.054398, 27.0], [196.061401, 49.0], [196.097794, 986.0], [221.886398, 25.0], [235.082199, 276.0], [295.102509, 37.0], [297.062195, 63.0], [298.06601, 76.0], [315.04129, 17.0], [315.071991, 695.0], [316.075409, 896.0], [319.771606, 30.0], [403.931213, 24.0], [456.557007, 24.0], [474.143097, 32.0], [483.475311, 21.0], [492.123291, 692.0], [492.20871, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Ile (delta mass: 113.0844 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:29:scan:1445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343340", "EXTRACTSCAN": "21801", "SCANS": "21801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0921000000-4ba0cb2273a98cb2f2a2"}, "peaks": [[115.0868, 21.0], [129.102493, 54.0], [130.086502, 999.0], [181.134399, 28.0], [183.149704, 36.0], [185.165497, 246.0], [199.181, 36.0], [211.145004, 137.0], [228.171997, 10.0], [229.155197, 14.0], [298.250214, 203.0], [342.240204, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 326.1009 Da; putative annotation: N/A; putative formula: C16H22O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E41_NEG:scan:2649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343341", "EXTRACTSCAN": "21802", "SCANS": "21802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l71-9500010000-5632fc34759c06a95c59"}, "peaks": [[59.0126, 999.0], [67.0177, 236.0], [69.684196, 362.0], [69.688301, 620.0], [71.012497, 786.0], [73.028099, 216.0], [84.527901, 162.0], [89.023102, 861.0], [95.049004, 266.0], [96.778503, 256.0], [99.0075, 359.0], [101.023003, 489.0], [108.287804, 172.0], [111.008003, 196.0], [121.028198, 715.0], [123.043602, 352.0], [131.033707, 204.0], [149.044296, 789.0], [191.053894, 234.0], [191.688095, 199.0], [476.931793, 214.0], [503.140106, 371.0], [535.1651, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 144.094 Da; putative annotation: N/A; putative formula: C11H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ126_neg_1:scan:1655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343342", "EXTRACTSCAN": "21803", "SCANS": "21803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ya-9800010000-0f1923b0c2535dcd97ee"}, "peaks": [[57.0336, 366.0], [59.012798, 790.0], [69.033501, 233.0], [71.012901, 330.0], [71.049202, 297.0], [72.992104, 702.0], [73.028702, 457.0], [75.007401, 265.0], [80.964302, 316.0], [83.049301, 270.0], [85.028702, 442.0], [87.007896, 626.0], [87.044296, 402.0], [95.049301, 242.0], [96.959297, 542.0], [97.028801, 405.0], [99.007896, 189.0], [99.044197, 311.0], [101.023697, 310.0], [107.0494, 196.0], [109.065002, 473.0], [111.044296, 317.0], [111.080704, 237.0], [113.023399, 237.0], [113.060204, 199.0], [115.0028, 200.0], [115.039299, 195.0], [116.927399, 351.0], [121.0653, 243.0], [123.043602, 342.0], [123.080597, 228.0], [125.023499, 187.0], [125.060097, 369.0], [135.081207, 246.0], [137.060394, 230.0], [137.096695, 223.0], [139.039597, 234.0], [139.076004, 254.0], [147.080399, 217.0], [151.075195, 206.0], [153.054398, 191.0], [161.096802, 204.0], [165.091003, 191.0], [167.071106, 196.0], [187.112503, 229.0], [225.080399, 388.0], [319.155914, 208.0], [451.162689, 245.0], [469.168091, 280.0], [513.163574, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 340.1525 Da; putative annotation: N/A; putative formula: C20H25N2O-1PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096872_n:scan:1177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343343", "EXTRACTSCAN": "21804", "SCANS": "21804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1902010000-f6823c37a76ec715c994"}, "peaks": [[50.937599, 36.0], [52.490898, 42.0], [53.942299, 38.0], [53.999599, 38.0], [59.012299, 66.0], [60.415699, 37.0], [70.796402, 38.0], [71.012299, 98.0], [87.656998, 38.0], [101.023201, 52.0], [104.937897, 56.0], [105.302696, 40.0], [121.027901, 71.0], [137.0233, 124.0], [138.031906, 74.0], [153.054504, 197.0], [155.033997, 57.0], [180.078598, 594.0], [181.013397, 258.0], [182.020798, 240.0], [183.0298, 120.0], [195.101807, 999.0], [197.0448, 843.0], [197.062607, 54.0], [326.064301, 110.0], [327.072601, 56.0], [341.088013, 857.0], [537.201477, 577.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 100.0525 Da; putative annotation: N/A; putative formula: C5H8O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343344", "EXTRACTSCAN": "21805", "SCANS": "21805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9560000000-903acf076c195952a645"}, "peaks": [[57.033798, 73.0], [59.012901, 302.0], [69.033501, 92.0], [71.013, 205.0], [71.0494, 59.0], [72.992203, 190.0], [73.028397, 308.0], [75.007698, 193.0], [81.0336, 82.0], [83.012901, 88.0], [83.0495, 78.0], [83.260201, 52.0], [84.535103, 52.0], [84.660698, 50.0], [85.028297, 238.0], [87.007896, 153.0], [87.043999, 117.0], [95.0494, 162.0], [97.028603, 180.0], [97.064903, 67.0], [99.007797, 83.0], [99.0439, 239.0], [101.0233, 232.0], [109.0289, 58.0], [111.044197, 81.0], [111.080902, 69.0], [113.023598, 80.0], [113.059601, 53.0], [115.0392, 139.0], [123.044197, 139.0], [125.023499, 73.0], [125.059998, 149.0], [127.0392, 151.0], [129.054901, 93.0], [137.060104, 98.0], [141.054993, 59.0], [148.113098, 57.0], [155.070801, 59.0], [165.234802, 49.0], [199.095993, 67.0], [213.076904, 57.0], [222.842697, 261.0], [224.839798, 111.0], [225.639008, 93.0], [243.089203, 153.0], [243.124603, 55.0], [259.67981, 49.0], [261.06189, 141.0], [261.097992, 999.0], [261.132385, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 57.9587 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:13196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343345", "EXTRACTSCAN": "21806", "SCANS": "21806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9110040000-bf56859c14974920bd61"}, "peaks": [[48.130199, 319.0], [52.691101, 337.0], [55.298199, 326.0], [59.014198, 760.0], [69.438797, 316.0], [70.673798, 337.0], [71.013901, 476.0], [74.503403, 376.0], [89.024498, 650.0], [179.057098, 467.0], [221.067398, 478.0], [503.166687, 855.0], [561.119019, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 236.0909 Da; putative annotation: N/A; putative formula: C10H12N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS316:20101205_17_neg_20:scan:631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343346", "EXTRACTSCAN": "21807", "SCANS": "21807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0197100000-3a3a91dc47028882c416"}, "peaks": [[174.289307, 22.0], [174.498993, 22.0], [179.056305, 186.0], [194.1091, 28.0], [196.917603, 25.0], [196.942596, 56.0], [203.409897, 20.0], [221.066605, 342.0], [253.092606, 999.0], [253.618301, 23.0], [263.076599, 99.0], [274.993195, 23.0], [281.088715, 40.0], [298.713989, 24.0], [325.437286, 20.0], [341.103485, 28.0], [349.112793, 401.0], [397.134888, 852.0], [398.13739, 45.0], [415.145294, 246.0], [480.247406, 22.0], [517.440186, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3-Benzenediol, 5-methyl-2-[(1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]- (delta mass: 197.1349 Da; putative annotation: N/A; putative formula: C10H19N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_0_2-neg:scan:7267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343347", "EXTRACTSCAN": "21808", "SCANS": "21808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090100000-5b7e85c88715bbcbae7b"}, "peaks": [[195.932602, 25.0], [213.961197, 15.0], [255.146194, 433.0], [256.154388, 684.0], [257.152588, 999.0], [258.11499, 16.0], [269.10791, 14.0], [393.217194, 13.0], [409.248993, 21.0], [410.175415, 20.0], [411.131012, 12.0], [431.60849, 12.0], [435.337799, 11.0], [436.150696, 12.0], [453.248901, 83.0], [454.205994, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 43.9917 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2B2-11082018-1:scan:1493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343348", "EXTRACTSCAN": "21809", "SCANS": "21809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1970000000-7468ffbfe23ff8662a4d"}, "peaks": [[59.015301, 105.0], [66.039398, 26.0], [78.031898, 53.0], [78.964996, 26.0], [106.063904, 289.0], [118.028801, 53.0], [123.037498, 26.0], [134.061096, 184.0], [138.054092, 210.0], [166.082504, 53.0], [178.054092, 578.0], [179.059494, 105.0], [192.062607, 26.0], [210.079697, 999.0], [211.087601, 105.0], [254.077606, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 220.1467 Da; putative annotation: N/A; putative formula: C14H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500MLNEG:scan:2678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343349", "EXTRACTSCAN": "21810", "SCANS": "21810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-9526000000-c9b95ca39d68a5b6eae9"}, "peaks": [[51.9231, 149.0], [57.033401, 365.0], [59.0126, 711.0], [69.0336, 307.0], [71.012802, 370.0], [73.028198, 350.0], [80.007202, 193.0], [83.049103, 433.0], [85.028198, 540.0], [87.0439, 335.0], [87.452301, 163.0], [95.0485, 146.0], [97.028099, 218.0], [99.043701, 233.0], [100.873001, 152.0], [109.065002, 291.0], [111.0439, 364.0], [113.059196, 532.0], [115.038803, 417.0], [125.059998, 174.0], [127.038696, 202.0], [138.064301, 166.0], [139.074707, 204.0], [145.0495, 267.0], [149.095596, 171.0], [218.0811, 768.0], [218.106506, 247.0], [277.180695, 276.0], [303.149994, 297.0], [321.169312, 267.0], [321.206787, 215.0], [339.181, 313.0], [365.157898, 252.0], [383.121399, 212.0], [383.16571, 610.0], [383.207397, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 238.1214 Da; putative annotation: N/A; putative formula: C13H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343350", "EXTRACTSCAN": "21811", "SCANS": "21811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0101-9510100000-f0869b07cde9f22ca027"}, "peaks": [[55.018002, 236.0], [57.033699, 287.0], [59.013, 798.0], [69.033798, 258.0], [71.012901, 565.0], [72.992203, 947.0], [73.028603, 850.0], [75.007698, 802.0], [78.917801, 345.0], [80.915703, 382.0], [81.033501, 335.0], [83.013, 250.0], [83.049301, 429.0], [85.028397, 483.0], [87.007797, 622.0], [87.044502, 234.0], [89.023804, 286.0], [93.033997, 245.0], [95.049103, 261.0], [97.028603, 541.0], [97.064598, 250.0], [99.008003, 581.0], [99.043999, 781.0], [101.023697, 564.0], [109.028198, 288.0], [111.007797, 357.0], [111.043999, 428.0], [113.0242, 434.0], [113.060097, 321.0], [115.0392, 478.0], [123.044197, 360.0], [125.059601, 402.0], [127.0401, 294.0], [137.059601, 290.0], [139.038895, 283.0], [141.055893, 265.0], [149.060501, 319.0], [151.0755, 271.0], [162.838898, 248.0], [165.056107, 311.0], [165.091293, 248.0], [167.070099, 242.0], [219.021896, 673.0], [219.048401, 999.0], [219.067902, 274.0], [270.811401, 225.0], [303.131592, 228.0], [322.644012, 236.0], [443.142914, 264.0], [475.168091, 992.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 316.1318 Da; putative annotation: N/A; putative formula: C11H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343351", "EXTRACTSCAN": "21812", "SCANS": "21812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9720000000-1b4fae0df8e31f3e685e"}, "peaks": [[57.0336, 282.0], [59.013, 654.0], [69.0336, 192.0], [71.013, 307.0], [72.992104, 636.0], [73.028503, 999.0], [75.007797, 398.0], [81.033699, 212.0], [83.012802, 195.0], [83.049103, 208.0], [85.028503, 355.0], [87.007797, 330.0], [87.043999, 223.0], [95.049301, 228.0], [97.028198, 449.0], [99.007599, 279.0], [99.0439, 271.0], [101.023399, 380.0], [109.028702, 290.0], [109.064796, 212.0], [111.007797, 276.0], [111.0439, 298.0], [113.023399, 228.0], [113.059898, 196.0], [116.927803, 328.0], [121.064796, 238.0], [123.044197, 266.0], [125.023399, 235.0], [125.060097, 253.0], [127.0392, 247.0], [135.044693, 197.0], [137.059998, 329.0], [139.038803, 185.0], [139.0755, 205.0], [149.060196, 228.0], [161.0961, 195.0], [163.0755, 274.0], [179.070602, 182.0], [187.076004, 260.0], [213.090805, 244.0], [220.589706, 588.0], [239.107407, 203.0], [243.102402, 211.0], [255.103897, 230.0], [299.130798, 177.0], [313.144501, 184.0], [315.125092, 202.0], [343.118591, 240.0], [419.131805, 180.0], [463.163208, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 188.1196 Da; putative annotation: N/A; putative formula: C7H17N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C8:scan:823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343352", "EXTRACTSCAN": "21813", "SCANS": "21813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pba-9400000000-933afda1560382a16554"}, "peaks": [[50.324699, 218.0], [57.034, 684.0], [59.013401, 625.0], [66.132599, 248.0], [71.013397, 271.0], [72.992599, 271.0], [73.029297, 482.0], [89.024399, 303.0], [99.045403, 999.0], [101.024597, 515.0], [106.771202, 244.0], [118.491402, 269.0], [141.001694, 287.0], [150.750504, 307.0], [161.044907, 341.0], [168.972198, 285.0], [205.124298, 326.0], [380.353088, 296.0], [489.709412, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 740.3893 Da; putative annotation: N/A; putative formula: C41H60N2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8379:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343353", "EXTRACTSCAN": "21814", "SCANS": "21814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-2910000280-0a0cb4907d9c7669e80e"}, "peaks": [[71.016296, 72.0], [83.015198, 56.0], [85.030502, 130.0], [89.024101, 266.0], [97.028702, 192.0], [101.025002, 348.0], [109.033401, 36.0], [113.024002, 913.0], [114.027603, 134.0], [119.033897, 392.0], [125.0233, 154.0], [127.038498, 46.0], [131.029602, 51.0], [143.035599, 149.0], [145.056, 54.0], [159.029099, 77.0], [161.044998, 592.0], [179.056396, 239.0], [221.065201, 101.0], [245.062698, 104.0], [245.156998, 36.0], [263.074799, 130.0], [323.093597, 87.0], [369.216705, 46.0], [405.231903, 149.0], [406.246399, 33.0], [470.858093, 30.0], [503.272888, 32.0], [549.308289, 58.0], [567.273071, 68.0], [570.307922, 50.0], [665.317871, 68.0], [666.326477, 69.0], [711.360779, 167.0], [712.359497, 29.0], [729.331482, 114.0], [730.337708, 102.0], [731.346924, 316.0], [732.357727, 156.0], [809.371826, 36.0], [810.367126, 44.0], [827.371399, 999.0], [828.375977, 616.0], [829.37207, 127.0], [843.404114, 34.0], [871.396484, 74.0], [872.418091, 51.0], [873.417419, 856.0], [874.426025, 269.0], [875.426514, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:3 (delta mass: 46.0031 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D4_TS_C_Lip_Neg:scan:3647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343354", "EXTRACTSCAN": "21815", "SCANS": "21815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0090040000-734b810221a885207daa"}, "peaks": [[173.402206, 21.0], [173.411697, 13.0], [277.216003, 35.0], [279.231598, 999.0], [281.247101, 91.0], [297.242096, 82.0], [559.470703, 661.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,8-Dihydroxy-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-6-carboxylic acid (delta mass: 231.9851 Da; putative annotation: N/A; putative formula: C7H4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:5645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343355", "EXTRACTSCAN": "21816", "SCANS": "21816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kbb-3594700000-89f8211af94e83c5e075"}, "peaks": [[50.2141, 76.0], [55.1469, 95.0], [58.831902, 98.0], [63.937698, 89.0], [66.769699, 104.0], [72.294899, 114.0], [77.8759, 92.0], [82.1698, 89.0], [86.936501, 101.0], [87.481499, 112.0], [111.008698, 125.0], [123.0084, 140.0], [125.024101, 119.0], [125.074898, 117.0], [128.286194, 114.0], [133.551804, 112.0], [169.014206, 233.0], [171.871704, 105.0], [181.050903, 123.0], [184.374207, 119.0], [201.056107, 117.0], [203.1987, 101.0], [213.020798, 105.0], [227.034897, 106.0], [231.029999, 233.0], [243.029694, 218.0], [247.025696, 116.0], [250.232193, 111.0], [257.046295, 119.0], [259.025085, 121.0], [260.0336, 162.0], [261.037292, 138.0], [270.016602, 158.0], [271.025208, 159.0], [275.019592, 382.0], [300.999207, 330.0], [302.004089, 142.0], [322.981812, 207.0], [325.036194, 176.0], [343.231689, 113.0], [399.313995, 106.0], [405.047211, 712.0], [406.049286, 125.0], [449.036407, 999.0], [450.03891, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 758.4318 Da; putative annotation: N/A; putative formula: C37H74O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.504000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:4590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343356", "EXTRACTSCAN": "21817", "SCANS": "21817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-5910600007-8decd97cdef5d24230f6"}, "peaks": [[71.012703, 118.0], [75.007401, 109.0], [75.470299, 11.0], [85.027802, 227.0], [87.007599, 17.0], [89.0233, 147.0], [92.660103, 21.0], [95.012497, 13.0], [99.007896, 90.0], [101.023499, 204.0], [103.038902, 42.0], [104.393204, 47.0], [112.2341, 11.0], [113.023399, 171.0], [119.033997, 125.0], [131.033997, 57.0], [131.3918, 11.0], [139.002197, 92.0], [143.034302, 150.0], [157.013107, 95.0], [161.044693, 62.0], [162.329697, 12.0], [163.060104, 225.0], [205.071198, 226.0], [210.157593, 13.0], [247.082397, 23.0], [270.228088, 12.0], [295.142792, 12.0], [302.430695, 12.0], [407.279999, 56.0], [427.272614, 13.0], [455.356293, 23.0], [469.230804, 785.0], [470.234589, 43.0], [471.232391, 24.0], [491.210785, 16.0], [492.203491, 16.0], [531.298828, 64.0], [613.380371, 89.0], [731.440796, 52.0], [749.458801, 17.0], [877.514771, 45.0], [921.480408, 24.0], [939.29718, 17.0], [939.488708, 999.0], [939.706909, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 58.0059 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_H1_H6:scan:1460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343357", "EXTRACTSCAN": "21818", "SCANS": "21818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-8911000000-433438d11f0e6c0428af"}, "peaks": [[64.010803, 241.0], [67.982399, 211.0], [71.013298, 445.0], [75.008202, 741.0], [77.490601, 201.0], [82.985397, 233.0], [85.028999, 407.0], [89.023804, 561.0], [92.927597, 273.0], [97.876099, 210.0], [101.024002, 383.0], [113.023804, 999.0], [114.504898, 216.0], [115.989304, 237.0], [119.034401, 222.0], [173.455093, 504.0], [173.464096, 661.0], [179.055496, 410.0], [205.758102, 229.0], [241.069, 249.0], [260.558411, 233.0], [312.957611, 225.0], [352.851288, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 218.1151 Da; putative annotation: N/A; putative formula: C10H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343358", "EXTRACTSCAN": "21819", "SCANS": "21819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9750000000-8a19b5b6712fe89de32f"}, "peaks": [[56.111801, 108.0], [59.0065, 118.0], [59.013802, 691.0], [59.5578, 145.0], [71.013802, 561.0], [73.029404, 268.0], [78.959099, 244.0], [83.013802, 142.0], [85.0298, 192.0], [85.065903, 230.0], [101.024498, 519.0], [101.061096, 225.0], [113.025002, 204.0], [113.366302, 160.0], [116.914803, 163.0], [131.071396, 477.0], [144.373398, 173.0], [161.045898, 236.0], [235.118698, 999.0], [249.134598, 296.0], [292.411987, 211.0], [393.492706, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-METHYLURIDINE (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_52NEG:scan:2603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343359", "EXTRACTSCAN": "21820", "SCANS": "21820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1970000000-32850b81402c08eb7ce6"}, "peaks": [[55.021702, 52.0], [56.596901, 50.0], [57.415001, 50.0], [57.491501, 43.0], [63.063999, 51.0], [124.040497, 135.0], [125.035797, 232.0], [148.769699, 77.0], [148.776901, 110.0], [148.783798, 119.0], [148.798599, 112.0], [148.806198, 88.0], [148.813004, 63.0], [158.844498, 56.0], [166.910995, 54.0], [167.046295, 96.0], [169.181198, 51.0], [170.977798, 52.0], [172.123901, 56.0], [256.895203, 58.0], [257.079102, 999.0], [282.638, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 179.0349 Da; putative annotation: N/A; putative formula: C9H6FNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:3876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343360", "EXTRACTSCAN": "21821", "SCANS": "21821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01y2-8900000000-758641e3cc6d30e92aee"}, "peaks": [[51.900299, 195.0], [59.012501, 446.0], [59.4799, 210.0], [71.012497, 415.0], [72.991798, 218.0], [73.028297, 178.0], [84.0439, 249.0], [85.028, 741.0], [86.017403, 233.0], [87.007401, 241.0], [95.012497, 279.0], [99.007401, 246.0], [102.036797, 229.0], [113.023201, 920.0], [129.057098, 533.0], [130.064896, 308.0], [161.046799, 207.0], [168.102402, 461.0], [196.037598, 999.0], [290.140411, 379.0], [372.098511, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 134.0319 Da; putative annotation: N/A; putative formula: C5H11PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:2660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343361", "EXTRACTSCAN": "21822", "SCANS": "21822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ke-0935000000-0f1e10c0c3b40fd4a62e"}, "peaks": [[140.055801, 24.0], [165.049194, 105.0], [166.057098, 53.0], [167.061203, 999.0], [191.058105, 225.0], [193.074097, 607.0], [195.053207, 199.0], [195.091095, 313.0], [209.067596, 88.0], [211.035995, 30.0], [211.088699, 548.0], [223.090103, 152.0], [247.087601, 64.0], [253.1073, 130.0], [273.043793, 101.0], [301.114105, 477.0], [345.106293, 717.0], [345.13089, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343362", "EXTRACTSCAN": "21823", "SCANS": "21823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6960000000-9028d383d23ba264a7b2"}, "peaks": [[51.2924, 187.0], [59.730999, 170.0], [71.012901, 238.0], [72.652397, 197.0], [72.826302, 222.0], [72.9925, 238.0], [73.028397, 364.0], [78.648102, 181.0], [88.626297, 194.0], [94.924004, 228.0], [97.028702, 277.0], [102.788399, 181.0], [109.064903, 392.0], [111.043999, 222.0], [121.065201, 199.0], [123.080498, 295.0], [133.064896, 253.0], [151.041397, 209.0], [151.0755, 999.0], [167.070404, 340.0], [195.065506, 272.0], [221.098999, 432.0], [221.125, 653.0], [271.082703, 575.0], [271.118988, 696.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANDELATE (delta mass: 80.0456 Da; putative annotation: N/A; putative formula: C3H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:4940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343363", "EXTRACTSCAN": "21824", "SCANS": "21824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kar-0940000000-3dd1f682363a7c890471"}, "peaks": [[59.012402, 29.0], [79.955803, 132.0], [80.963699, 12.0], [95.950798, 18.0], [107.0485, 511.0], [108.051903, 27.0], [151.038193, 625.0], [152.0336, 49.0], [152.043793, 14.0], [187.005203, 598.0], [188.008804, 28.0], [230.994995, 999.0], [231.085205, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 51.0098 Da; putative annotation: N/A; putative formula: C3HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "118.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A5_Hilic_neg:scan:7928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343364", "EXTRACTSCAN": "21825", "SCANS": "21825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6900000000-e75ecf218260480d677e"}, "peaks": [[64.017502, 173.0], [65.013397, 401.0], [67.031197, 354.0], [72.9935, 129.0], [75.006104, 37.0], [77.017197, 38.0], [90.0084, 82.0], [90.018402, 41.0], [91.010902, 124.0], [91.0299, 639.0], [100.925697, 999.0], [117.927299, 916.0], [117.940903, 94.0], [118.0019, 188.0], [118.011703, 47.0], [118.039398, 752.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 150.0316 Da; putative annotation: METHYL VANILLATE; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1005:scan:690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343365", "EXTRACTSCAN": "21826", "SCANS": "21826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4900000000-53d07b7a511cb9dccf6b"}, "peaks": [[59.013199, 860.0], [69.033997, 78.0], [71.013298, 47.0], [79.0186, 83.0], [85.029198, 27.0], [89.024101, 12.0], [91.0187, 201.0], [95.013802, 84.0], [97.029404, 51.0], [101.024498, 20.0], [107.013802, 160.0], [113.024399, 15.0], [121.029602, 22.0], [123.008797, 137.0], [125.0243, 139.0], [135.008896, 275.0], [136.016205, 15.0], [151.003693, 239.0], [153.019302, 34.0], [161.045502, 32.0], [163.039795, 19.0], [165.018997, 14.0], [166.027206, 999.0], [167.035004, 620.0], [177.019302, 22.0], [209.045105, 44.0], [269.104004, 45.0], [297.061005, 12.0], [329.088196, 218.0], [329.233612, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 208.058 Da; putative annotation: Glucoheptonic acid; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:67", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343366", "EXTRACTSCAN": "21827", "SCANS": "21827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9140010000-abade836d685bff47ee2"}, "peaks": [[59.012501, 332.0], [65.756897, 91.0], [68.259399, 91.0], [71.012497, 482.0], [73.028099, 106.0], [73.252602, 81.0], [75.0075, 292.0], [78.958199, 102.0], [85.028198, 335.0], [89.022903, 153.0], [96.9589, 218.0], [108.875999, 93.0], [143.3638, 92.0], [162.385193, 88.0], [177.147003, 93.0], [179.053696, 89.0], [202.563705, 93.0], [207.050003, 999.0], [503.161591, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR308964 Pentasaccharides (Hex-Hex-Hex-Hex-Hex) (delta mass: 162.0531 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_3:scan:2583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343367", "EXTRACTSCAN": "21828", "SCANS": "21828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0101041498-950f675d6294a503ba85"}, "peaks": [[152.992401, 59.0], [161.041702, 80.0], [341.110992, 146.0], [383.125397, 62.0], [443.140411, 100.0], [503.167694, 142.0], [545.166809, 221.0], [587.180115, 191.0], [605.192627, 117.0], [665.207397, 122.0], [707.224609, 210.0], [707.25177, 168.0], [749.247925, 130.0], [827.27478, 999.0], [869.274719, 140.0], [929.310181, 48.0], [989.272278, 248.0], [989.322693, 646.0], [989.362915, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 304.071 Da; putative annotation: N/A; putative formula: C23H12O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343368", "EXTRACTSCAN": "21829", "SCANS": "21829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-3900300000-fd32d22ddfe36e619385"}, "peaks": [[51.735901, 232.0], [52.710701, 215.0], [59.013, 331.0], [71.013496, 565.0], [89.0242, 381.0], [101.024597, 475.0], [108.859001, 243.0], [113.024597, 450.0], [123.045097, 647.0], [124.096001, 258.0], [161.045303, 322.0], [166.027603, 317.0], [179.056396, 475.0], [181.050705, 956.0], [212.605392, 240.0], [322.225708, 276.0], [423.185608, 577.0], [483.127808, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 386.1325 Da; putative annotation: N/A; putative formula: C16H22N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343369", "EXTRACTSCAN": "21830", "SCANS": "21830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9611000000-423a4192868d0e8a47fa"}, "peaks": [[51.716599, 414.0], [53.414902, 433.0], [58.900799, 416.0], [59.012699, 682.0], [71.013, 484.0], [71.433403, 424.0], [72.992203, 999.0], [85.028297, 693.0], [89.023499, 566.0], [117.660599, 425.0], [128.0345, 981.0], [164.570694, 407.0], [165.811295, 451.0], [193.034607, 965.0], [194.798096, 453.0], [207.531601, 456.0], [281.849213, 424.0], [337.076202, 996.0], [577.949707, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 166.0262 Da; putative annotation: N/A; putative formula: C8H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:2237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343370", "EXTRACTSCAN": "21831", "SCANS": "21831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-1901400000-7ac44636a7b43ba88106"}, "peaks": [[50.358002, 20.0], [51.903198, 56.0], [54.988899, 24.0], [55.195202, 24.0], [59.012501, 73.0], [66.061096, 25.0], [70.097397, 31.0], [70.1008, 82.0], [71.012497, 74.0], [85.028198, 36.0], [95.012497, 57.0], [101.022697, 35.0], [107.012299, 166.0], [108.020103, 67.0], [109.028099, 52.0], [111.007401, 38.0], [121.027, 41.0], [123.006897, 277.0], [123.043602, 143.0], [124.015099, 462.0], [125.022903, 213.0], [137.022705, 30.0], [139.002808, 76.0], [139.038406, 145.0], [140.009903, 49.0], [153.017593, 34.0], [153.054398, 131.0], [154.025604, 29.0], [168.005295, 103.0], [169.013397, 51.0], [183.029007, 228.0], [206.142899, 26.0], [259.168213, 26.0], [278.133698, 26.0], [289.075714, 24.0], [304.484711, 23.0], [305.103912, 80.0], [327.072296, 173.0], [371.133301, 34.0], [383.119293, 51.0], [421.045013, 40.0], [422.40451, 28.0], [423.093506, 35.0], [467.120209, 999.0], [467.22699, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 65.0152 Da; putative annotation: N/A; putative formula: CH-1N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9RZM_BESC-133-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run590:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343371", "EXTRACTSCAN": "21832", "SCANS": "21832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6590000000-8211c4403ae5c8a8f522"}, "peaks": [[56.8367, 37.0], [57.5224, 32.0], [59.013699, 396.0], [59.348499, 28.0], [60.738701, 28.0], [63.604801, 38.0], [71.013802, 156.0], [79.119904, 29.0], [81.838699, 34.0], [85.029503, 44.0], [89.024399, 199.0], [101.024399, 109.0], [113.024498, 52.0], [119.035004, 97.0], [127.766403, 39.0], [147.896194, 31.0], [147.903107, 58.0], [147.910294, 70.0], [147.917801, 93.0], [147.925293, 91.0], [147.932693, 81.0], [147.939606, 50.0], [147.946701, 33.0], [173.501007, 47.0], [179.056107, 49.0], [202.078796, 999.0], [202.095901, 208.0], [202.100494, 142.0], [210.548599, 30.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 334.1274 Da; putative annotation: N/A; putative formula: C14H22O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098390_n:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343372", "EXTRACTSCAN": "21833", "SCANS": "21833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2910000000-6a7c71dff1247c0d22d7"}, "peaks": [[51.940601, 31.0], [57.0331, 101.0], [59.012299, 129.0], [62.062801, 42.0], [99.043602, 218.0], [101.290298, 47.0], [113.059402, 92.0], [115.039001, 54.0], [125.023598, 78.0], [136.508301, 43.0], [138.031097, 72.0], [151.269104, 43.0], [153.054794, 73.0], [158.221405, 44.0], [170.074905, 43.0], [176.982803, 45.0], [182.020905, 273.0], [197.044907, 999.0], [211.060394, 107.0], [212.302002, 45.0], [250.429596, 46.0], [276.772614, 46.0], [294.959503, 51.0], [314.552307, 43.0], [430.403412, 57.0], [508.40509, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 80.0626 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_H2:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343373", "EXTRACTSCAN": "21834", "SCANS": "21834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9630000000-3ab66e06f7d388199e8e"}, "peaks": [[57.033901, 97.0], [59.0131, 862.0], [64.072304, 96.0], [71.013199, 165.0], [71.049698, 109.0], [80.594704, 114.0], [83.049698, 141.0], [85.029198, 181.0], [87.0084, 173.0], [87.044403, 102.0], [87.511902, 101.0], [97.029099, 184.0], [97.065804, 241.0], [115.039703, 225.0], [123.0821, 146.0], [125.061096, 185.0], [141.0923, 167.0], [143.070602, 105.0], [145.050507, 132.0], [185.082397, 208.0], [185.119095, 294.0], [186.947693, 102.0], [187.062103, 182.0], [229.108398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 123.9471 Da; putative annotation: N/A; putative formula: C2H4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF73_NEG:scan:1247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343374", "EXTRACTSCAN": "21835", "SCANS": "21835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0690000000-a92c3157021fe5ec847c"}, "peaks": [[135.044693, 50.0], [162.055603, 19.0], [164.071106, 757.0], [208.060898, 999.0], [244.027603, 12.0], [288.0177, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 67.9941 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:7_CA2:scan:2020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343375", "EXTRACTSCAN": "21836", "SCANS": "21836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1190000000-95779df6ca6a3f3e767e"}, "peaks": [[63.8484, 28.0], [66.036797, 32.0], [88.926804, 29.0], [90.491898, 28.0], [99.2257, 29.0], [99.927498, 28.0], [100.7631, 32.0], [102.743896, 30.0], [113.7575, 31.0], [125.0326, 29.0], [135.043793, 69.0], [178.029007, 32.0], [179.0354, 73.0], [196.523499, 30.0], [207.065903, 999.0], [219.014893, 62.0], [221.591797, 33.0], [221.6129, 80.0], [247.046402, 297.0], [254.987198, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 70.0054 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A10:scan:96", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343376", "EXTRACTSCAN": "21837", "SCANS": "21837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9500000000-2ed736223eade425b7a0"}, "peaks": [[52.2243, 24.0], [52.4081, 27.0], [54.7985, 25.0], [57.034, 35.0], [59.013199, 999.0], [59.2967, 24.0], [60.9865, 720.0], [61.0289, 237.0], [69.033997, 89.0], [71.013298, 157.0], [73.028999, 95.0], [75.008202, 108.0], [75.739601, 30.0], [78.958603, 432.0], [83.013496, 56.0], [83.049698, 97.0], [85.029404, 49.0], [87.0084, 228.0], [97.028801, 46.0], [99.008301, 47.0], [99.045097, 46.0], [101.024002, 36.0], [102.975098, 324.0], [106.985703, 35.0], [111.008904, 52.0], [112.988403, 32.0], [113.0242, 166.0], [128.034195, 34.0], [129.019196, 360.0], [141.289093, 30.0], [145.050293, 90.0], [157.014297, 318.0], [157.087296, 46.0], [160.939896, 597.0], [174.681198, 37.0], [194.226196, 31.0], [219.029999, 46.0], [219.050598, 98.0], [219.087799, 68.0], [219.176102, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of lincomycin CollisionEnergy:102040 (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_133NEG:scan:3686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343377", "EXTRACTSCAN": "21838", "SCANS": "21838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3410900000-8a0cfc3e158a1b9da616"}, "peaks": [[55.893101, 49.0], [60.239201, 41.0], [63.010799, 41.0], [74.4702, 45.0], [80.653603, 50.0], [82.375298, 44.0], [83.795799, 49.0], [91.242996, 42.0], [114.803497, 50.0], [127.293701, 44.0], [129.911499, 49.0], [146.966797, 77.0], [155.246597, 47.0], [169.135696, 177.0], [225.746307, 48.0], [267.173401, 61.0], [277.157715, 68.0], [325.160614, 66.0], [405.210114, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORMETANEPHRINE (delta mass: 63.991 Da; putative annotation: N/A; putative formula: C4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:2488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343378", "EXTRACTSCAN": "21839", "SCANS": "21839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5910000000-c4b2f8923332b4ff1a47"}, "peaks": [[64.792603, 17.0], [79.956001, 62.0], [81.585098, 18.0], [81.951698, 344.0], [81.960098, 58.0], [82.278297, 14.0], [92.291603, 15.0], [96.953796, 19.0], [96.958702, 856.0], [106.116798, 16.0], [148.0522, 131.0], [149.042694, 31.0], [149.055298, 999.0], [149.067795, 20.0], [150.057098, 33.0], [151.060196, 67.0], [163.076004, 17.0], [164.064606, 22.0], [164.078796, 729.0], [166.083496, 82.0], [210.4077, 16.0], [239.366898, 17.0], [246.032196, 275.0], [246.072495, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Amino-1-(2-amino-3-hydroxyphenyl)propan-1-one (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343379", "EXTRACTSCAN": "21840", "SCANS": "21840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-09df216608e0c84eb144"}, "peaks": [[80.963898, 13.0], [93.033203, 26.0], [107.0364, 217.0], [108.044403, 33.0], [118.028603, 15.0], [135.010803, 10.0], [135.046997, 11.0], [152.034393, 61.0], [179.081894, 999.0], [180.085602, 38.0], [194.045395, 17.0], [223.072601, 384.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343380", "EXTRACTSCAN": "21841", "SCANS": "21841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-0905000000-c2411d8f993b8e9e2a4a"}, "peaks": [[123.009003, 16.0], [138.032394, 148.0], [151.076599, 11.0], [153.055801, 143.0], [182.022095, 166.0], [197.045593, 999.0], [202.078796, 44.0], [245.102997, 14.0], [345.061707, 17.0], [359.098206, 810.0], [405.093903, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 512.2999 Da; putative annotation: N/A; putative formula: C28H40N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343381", "EXTRACTSCAN": "21842", "SCANS": "21842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9510100000-c4cf3462e4e1b1500b1a"}, "peaks": [[51.8022, 408.0], [52.066002, 419.0], [56.467499, 385.0], [57.760201, 361.0], [59.012901, 999.0], [62.7911, 364.0], [69.830902, 415.0], [71.012802, 851.0], [73.028503, 490.0], [75.008499, 394.0], [85.028801, 428.0], [91.4991, 419.0], [101.023499, 524.0], [106.898102, 432.0], [109.0326, 449.0], [110.177299, 406.0], [113.023697, 383.0], [119.970703, 354.0], [140.299103, 396.0], [161.044907, 651.0], [283.666992, 364.0], [292.327515, 369.0], [303.503204, 472.0], [425.255798, 533.0], [481.280304, 461.0], [509.546387, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 287.0923 Da; putative annotation: N/A; putative formula: C12H18NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC04_Hilic_neg:scan:3544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343382", "EXTRACTSCAN": "21843", "SCANS": "21843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390000000-ed5e31dee026ffbec22f"}, "peaks": [[120.990601, 12.0], [141.091705, 105.0], [163.078598, 18.0], [165.088196, 63.0], [166.052994, 104.0], [181.087799, 24.0], [195.060699, 11.0], [197.077805, 20.0], [209.079895, 999.0], [276.035004, 14.0], [294.043915, 21.0], [356.00769, 23.0], [356.132202, 10.0], [374.145599, 18.0], [413.82251, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 647.1862 Da; putative annotation: N/A; putative formula: C31H29N5O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:13454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343383", "EXTRACTSCAN": "21844", "SCANS": "21844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-3900000000-b12977a7594efae6868d"}, "peaks": [[57.033199, 59.0], [59.995701, 52.0], [61.9869, 425.0], [63.443802, 46.0], [81.033203, 88.0], [83.012398, 116.0], [92.178001, 401.0], [112.984299, 140.0], [116.049301, 217.0], [123.043999, 420.0], [125.023102, 999.0], [129.974396, 55.0], [149.022995, 58.0], [151.002502, 124.0], [166.026596, 149.0], [166.895004, 53.0], [167.033997, 855.0], [172.940201, 67.0], [174.955505, 67.0], [175.039001, 102.0], [179.033905, 177.0], [191.944901, 62.0], [421.441803, 55.0], [470.751007, 58.0], [580.181274, 97.0], [590.171082, 89.0], [608.17572, 87.0], [634.155884, 220.0], [635.162476, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 140.0109 Da; putative annotation: N/A; putative formula: C6H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E3_NEG:scan:1562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343384", "EXTRACTSCAN": "21845", "SCANS": "21845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9620000000-1801e28e79cdd091be96"}, "peaks": [[58.141201, 111.0], [59.012402, 597.0], [59.9888, 102.0], [63.6488, 117.0], [69.033203, 480.0], [70.1605, 455.0], [71.012398, 457.0], [73.028, 202.0], [75.007202, 143.0], [76.925301, 101.0], [83.012398, 409.0], [84.129997, 109.0], [85.028, 317.0], [85.227997, 113.0], [88.039101, 155.0], [89.023003, 246.0], [94.015701, 94.0], [96.778397, 213.0], [97.028099, 189.0], [98.023399, 197.0], [101.023003, 134.0], [111.007004, 731.0], [113.022697, 176.0], [126.912903, 131.0], [129.017899, 158.0], [139.002396, 999.0], [141.017899, 384.0], [142.997299, 142.0], [162.860397, 111.0], [169.011597, 167.0], [195.992493, 109.0], [206.679703, 112.0], [221.102203, 137.0], [257.113495, 369.0], [262.832611, 105.0], [289.056213, 391.0], [289.13739, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cearoin (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-35:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343385", "EXTRACTSCAN": "21846", "SCANS": "21846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0090000000-a230b46bedd1f4609f42"}, "peaks": [[60.405102, 14.0], [60.408199, 11.0], [183.912292, 28.0], [184.052399, 24.0], [199.076706, 54.0], [215.070404, 20.0], [228.042404, 999.0], [229.046204, 130.0], [241.050598, 103.0], [242.057205, 110.0], [243.065704, 771.0], [244.069199, 114.0], [245.081299, 12.0], [269.045197, 356.0], [270.049286, 65.0], [272.030701, 12.0], [286.144806, 142.0], [286.177307, 17.0], [287.055695, 302.0], [287.086487, 12.0], [287.148285, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 132.0787 Da; putative annotation: N/A; putative formula: C6H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S4p:scan:2411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343386", "EXTRACTSCAN": "21847", "SCANS": "21847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-5946000000-4e84461912ee00133d15"}, "peaks": [[59.012402, 174.0], [61.987099, 146.0], [62.186298, 136.0], [70.6884, 120.0], [71.012604, 134.0], [89.023201, 172.0], [101.023102, 164.0], [113.022903, 137.0], [140.250793, 149.0], [147.438202, 126.0], [148.257004, 163.0], [191.055801, 599.0], [208.935898, 232.0], [224.149399, 131.0], [234.787506, 127.0], [254.490402, 123.0], [323.135895, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 141.0142 Da; putative annotation: N/A; putative formula: H-1N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:2497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343387", "EXTRACTSCAN": "21848", "SCANS": "21848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-c8f9ee84564cb68a6b00"}, "peaks": [[41.996498, 194.0], [43.000599, 58.0], [44.999199, 29.0], [59.010899, 58.0], [61.985001, 29.0], [71.012802, 58.0], [72.003998, 25.0], [73.026001, 25.0], [75.010101, 58.0], [77.0392, 115.0], [78.044098, 58.0], [83.016296, 29.0], [85.0233, 58.0], [87.004402, 144.0], [88.274002, 25.0], [89.026901, 25.0], [95.004898, 25.0], [96.709702, 25.0], [96.998802, 178.0], [97.996498, 29.0], [99.925797, 25.0], [101.013298, 25.0], [103.030403, 25.0], [106.9804, 58.0], [109.026604, 25.0], [111.007797, 25.0], [113.026199, 58.0], [114.030899, 153.0], [115.0326, 58.0], [115.412804, 25.0], [117.017197, 58.0], [129.014297, 29.0], [129.597595, 25.0], [132.988907, 25.0], [134.060699, 232.0], [135.063293, 482.0], [140.004196, 29.0], [143.036896, 29.0], [148.043396, 58.0], [149.035095, 29.0], [157.035202, 273.0], [158.038895, 58.0], [158.845505, 58.0], [178.048004, 889.0], [178.468307, 29.0], [179.050797, 999.0], [233.027496, 29.0], [255.225998, 29.0], [277.024292, 29.0], [296.975189, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 45.0099 Da; putative annotation: N/A; putative formula: CH4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343388", "EXTRACTSCAN": "21849", "SCANS": "21849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-4920000000-355c0b0a3bc3a7a62f23"}, "peaks": [[53.0392, 83.0], [55.019402, 211.0], [57.035599, 236.0], [59.013599, 563.0], [71.024902, 359.0], [77.040802, 199.0], [103.052597, 115.0], [111.020897, 239.0], [112.026802, 961.0], [127.050201, 64.0], [130.066498, 194.0], [158.063202, 999.0], [160.075897, 287.0], [186.049606, 155.0], [203.016098, 243.0], [203.082001, 526.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Quinolinamine, 6-[(1,1-dimethylethyl)sulfonyl]-N-(5-fluoro-1H-indazol-3-yl)- (delta mass: 17.016 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC12:scan:8235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343389", "EXTRACTSCAN": "21850", "SCANS": "21850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0091000000-1ba2a9249984de3be723"}, "peaks": [[174.974503, 49.0], [233.942307, 64.0], [234.044403, 429.0], [234.725601, 112.0], [238.146194, 376.0], [276.084808, 478.0], [276.100586, 999.0], [277.086304, 210.0], [279.392303, 49.0], [397.113007, 536.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 2.961 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "112.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2107700_NEG:scan:5726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343390", "EXTRACTSCAN": "21851", "SCANS": "21851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02h9-9200000000-b0f09def6e5c5ccdc649"}, "peaks": [[64.476097, 327.0], [68.995598, 833.0], [72.793999, 323.0], [74.514099, 355.0], [76.300201, 395.0], [80.032097, 335.0], [84.990799, 999.0], [90.909599, 317.0], [103.886497, 382.0], [110.034203, 307.0], [111.878601, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Chloroindole-2-carboxylic acid (delta mass: 80.0015 Da; putative annotation: N/A; putative formula: C3N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060050:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343391", "EXTRACTSCAN": "21852", "SCANS": "21852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-6e41237f2bd879751cd1"}, "peaks": [[124.133499, 10.0], [150.019104, 460.0], [151.081497, 41.0], [166.070099, 33.0], [194.007401, 999.0], [195.034805, 124.0], [199.0047, 16.0], [213.104507, 15.0], [229.410995, 43.0], [230.020493, 499.0], [231.026596, 75.0], [232.1548, 13.0], [256.086487, 47.0], [257.041412, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 691.6477 Da; putative annotation: N/A; putative formula: C44H85NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.704000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098499_n:scan:3974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343392", "EXTRACTSCAN": "21853", "SCANS": "21853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0awi-9610000010-de0077f77a4914460718"}, "peaks": [[59.012199, 863.0], [60.5882, 252.0], [69.587997, 309.0], [71.0121, 614.0], [78.475998, 305.0], [89.022903, 999.0], [101.022903, 506.0], [105.137497, 308.0], [108.136597, 292.0], [110.518097, 342.0], [119.033501, 704.0], [161.043198, 362.0], [202.608597, 299.0], [210.207397, 311.0], [355.228394, 367.0], [670.920288, 353.0], [832.824585, 376.0], [834.408081, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 66.979 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:8127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343393", "EXTRACTSCAN": "21854", "SCANS": "21854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0590000000-400aaae6273921aa775c"}, "peaks": [[126.878502, 78.0], [171.098099, 636.0], [188.043198, 381.0], [199.044693, 98.0], [201.033905, 197.0], [225.019897, 313.0], [227.039902, 628.0], [229.049606, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 624.5131 Da; putative annotation: N/A; putative formula: C42H64N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.536000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC27_MSMS_850_950:scan:2997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343394", "EXTRACTSCAN": "21855", "SCANS": "21855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-4193000000-0097c536f7c0c12bb238"}, "peaks": [[78.958504, 999.0], [85.962402, 14.0], [96.969299, 200.0], [125.470398, 14.0], [145.278397, 16.0], [152.995895, 391.0], [153.007507, 20.0], [223.001099, 163.0], [224.004898, 30.0], [241.0121, 668.0], [242.016098, 117.0], [243.016495, 22.0], [255.233307, 618.0], [256.236389, 360.0], [257.239685, 25.0], [259.023407, 64.0], [281.249115, 23.0], [285.258789, 24.0], [286.263, 24.0], [295.211212, 14.0], [297.039307, 24.0], [298.041687, 20.0], [315.050598, 20.0], [329.249298, 292.0], [330.251892, 258.0], [331.258209, 21.0], [391.228088, 137.0], [392.231506, 71.0], [429.032196, 16.0], [486.626099, 15.0], [553.280273, 70.0], [554.283691, 71.0], [572.286194, 22.0], [628.302673, 16.0], [883.535095, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 182.0577 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:2983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343395", "EXTRACTSCAN": "21856", "SCANS": "21856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7940100000-809ecb7c718b6d045c56"}, "peaks": [[51.484501, 98.0], [52.531399, 103.0], [59.012501, 642.0], [61.5616, 124.0], [68.996803, 346.0], [71.012497, 484.0], [75.629997, 111.0], [89.023201, 266.0], [93.033501, 127.0], [95.048897, 208.0], [101.023201, 290.0], [103.036301, 127.0], [109.064697, 265.0], [122.857399, 114.0], [126.376801, 107.0], [137.059204, 999.0], [173.651794, 124.0], [174.600998, 103.0], [179.033707, 105.0], [181.049103, 424.0], [195.064804, 206.0], [213.076202, 224.0], [239.054703, 148.0], [255.085495, 140.0], [257.066498, 774.0], [329.088501, 163.0], [419.131592, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 180.0839 Da; putative annotation: N/A; putative formula: C8H12N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.30.HWS3_neg:scan:3115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343396", "EXTRACTSCAN": "21857", "SCANS": "21857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-6904000000-934651a40b0fe8f211f2"}, "peaks": [[71.011597, 144.0], [85.031502, 202.0], [89.024101, 999.0], [101.025597, 384.0], [113.023804, 309.0], [119.033302, 675.0], [149.046097, 228.0], [161.046906, 214.0], [179.058807, 154.0], [311.096191, 190.0], [312.101196, 446.0], [328.123108, 201.0], [329.124786, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3,5-Trichlorophenol (delta mass: 209.9221 Da; putative annotation: N/A; putative formula: C5H7O-1PS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE75:scan:5547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343397", "EXTRACTSCAN": "21858", "SCANS": "21858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4940000000-3d6544fa5fa8f3e7bb8a"}, "peaks": [[55.513802, 135.0], [58.3088, 141.0], [76.781601, 157.0], [77.609299, 136.0], [88.693298, 176.0], [96.9599, 484.0], [101.194, 151.0], [134.754196, 137.0], [144.600296, 155.0], [158.940796, 999.0], [160.937897, 358.0], [179.385498, 144.0], [194.917801, 296.0], [196.913803, 233.0], [208.149307, 704.0], [215.465897, 166.0], [216.351593, 159.0], [224.488998, 135.0], [321.291107, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 317.2451 Da; putative annotation: N/A; putative formula: C15H27N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_70LM_BESC-847-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run131:scan:3154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343398", "EXTRACTSCAN": "21859", "SCANS": "21859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190200000-52839f2009828f28a424"}, "peaks": [[112.985802, 73.0], [147.918594, 68.0], [161.060898, 70.0], [202.078796, 999.0], [202.095993, 232.0], [202.100601, 141.0], [202.107407, 79.0], [221.045395, 90.0], [327.087189, 116.0], [475.177094, 177.0], [475.33429, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 629.657 Da; putative annotation: N/A; putative formula: C42H83N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.679000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:LI_pooledQC_mid_191102143129:scan:1934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343399", "EXTRACTSCAN": "21860", "SCANS": "21860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9542100040-8caca2e26e1dd5b9eab7"}, "peaks": [[68.434799, 17.0], [68.945602, 17.0], [71.0084, 320.0], [78.954803, 999.0], [85.026199, 30.0], [89.0215, 220.0], [96.968697, 193.0], [98.157898, 19.0], [101.023598, 181.0], [113.023399, 85.0], [115.9198, 179.0], [116.927498, 195.0], [119.034103, 101.0], [144.922394, 22.0], [152.995193, 245.0], [179.055405, 80.0], [183.011002, 40.0], [195.520493, 20.0], [210.934692, 23.0], [223.000702, 41.0], [241.011307, 251.0], [242.015305, 29.0], [255.235504, 20.0], [283.264191, 498.0], [284.267609, 123.0], [303.231201, 19.0], [305.247894, 292.0], [306.251495, 25.0], [325.183685, 106.0], [335.331787, 84.0], [336.214813, 23.0], [381.339111, 29.0], [436.378693, 208.0], [437.383301, 35.0], [577.340088, 23.0], [581.308105, 26.0], [583.384521, 20.0], [662.604309, 23.0], [668.996704, 23.0], [733.064819, 22.0], [842.670898, 241.0], [843.679016, 110.0], [887.562988, 339.0], [888.568176, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00943 Curcumin (delta mass: 42.032 Da; putative annotation: N/A; putative formula: H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_110:scan:1809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343400", "EXTRACTSCAN": "21861", "SCANS": "21861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0019000000-d30a104dcaa5b5660be0"}, "peaks": [[138.836594, 17.0], [143.111801, 17.0], [201.189102, 13.0], [205.281601, 12.0], [217.027893, 34.0], [219.179504, 20.0], [221.010605, 12.0], [229.192001, 12.0], [241.102402, 10.0], [243.210297, 22.0], [247.072403, 40.0], [248.887207, 27.0], [261.093201, 68.0], [263.152191, 22.0], [267.156494, 19.0], [273.2258, 26.0], [277.166504, 17.0], [279.077789, 46.0], [287.095093, 58.0], [291.212799, 30.0], [295.157196, 22.0], [305.095886, 113.0], [307.0755, 36.0], [309.073792, 14.0], [317.169312, 22.0], [321.121307, 41.0], [323.199707, 238.0], [331.086395, 64.0], [335.036987, 36.0], [336.926514, 23.0], [348.212006, 10.0], [349.104614, 307.0], [351.086395, 24.0], [352.915588, 24.0], [365.108612, 73.0], [366.300507, 46.0], [367.113403, 999.0], [368.162201, 19.0], [375.204407, 56.0], [379.020508, 105.0], [383.038696, 18.0], [388.641907, 14.0], [392.134186, 20.0], [393.108612, 713.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 89.0197 Da; putative annotation: N/A; putative formula: CH3N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D195_NEG:scan:2502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343401", "EXTRACTSCAN": "21862", "SCANS": "21862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-8900000000-9669b0a6a9c35143f2ac"}, "peaks": [[58.1231, 152.0], [59.2258, 164.0], [67.624001, 172.0], [71.013298, 928.0], [71.314201, 164.0], [72.016502, 636.0], [86.032097, 385.0], [89.023804, 999.0], [90.0271, 400.0], [91.5653, 204.0], [101.023697, 542.0], [101.937599, 191.0], [102.026901, 607.0], [108.707497, 187.0], [113.023598, 331.0], [114.026802, 507.0], [119.033798, 284.0], [120.037399, 299.0], [133.057999, 204.0], [144.617203, 205.0], [148.763, 276.0], [148.774307, 207.0], [148.797699, 243.0], [168.266098, 198.0], [173.471893, 276.0], [233.682297, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Pro-Ile (delta mass: 210.1385 Da; putative annotation: Ile-Pro; putative formula: C11H18N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.363000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089765:B4:scan:2092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343402", "EXTRACTSCAN": "21863", "SCANS": "21863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0491000000-830f9f23aaa17a124bc1"}, "peaks": [[98.060699, 11.0], [113.0718, 15.0], [114.055901, 57.0], [129.103302, 66.0], [130.087204, 146.0], [136.113098, 26.0], [156.066803, 16.0], [166.123795, 13.0], [180.103104, 23.0], [183.150299, 236.0], [184.1539, 11.0], [192.103195, 32.0], [209.1297, 86.0], [226.156403, 41.0], [227.140503, 999.0], [228.1436, 60.0], [278.224487, 11.0], [296.235199, 24.0], [322.214508, 132.0], [323.217712, 13.0], [339.240387, 10.0], [340.224915, 19.0], [393.288513, 32.0], [437.277893, 20.0], [550.363098, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 176.046 Da; putative annotation: Methyl caffeate CollisionEnergy:205060; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343403", "EXTRACTSCAN": "21864", "SCANS": "21864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-7a636844a29d1d74a3da"}, "peaks": [[50.9594, 23.0], [50.976799, 25.0], [54.0811, 23.0], [59.012299, 112.0], [71.012398, 146.0], [85.028, 78.0], [85.447403, 26.0], [89.023003, 146.0], [91.799896, 49.0], [101.022797, 118.0], [102.143501, 35.0], [113.022903, 122.0], [114.923599, 31.0], [119.034203, 56.0], [122.266899, 25.0], [123.044197, 27.0], [125.0233, 64.0], [133.027893, 109.0], [134.036194, 84.0], [135.044006, 177.0], [139.015701, 29.0], [160.015793, 76.0], [161.009705, 34.0], [161.023193, 999.0], [161.043304, 47.0], [175.039093, 175.0], [176.044998, 29.0], [179.0336, 183.0], [179.055695, 52.0], [181.247101, 30.0], [182.996002, 24.0], [191.070297, 42.0], [193.049606, 241.0], [207.065506, 27.0], [221.065994, 30.0], [235.061203, 101.0], [271.7966, 28.0], [281.066589, 27.0], [295.080597, 41.0], [367.191803, 30.0], [383.334015, 29.0], [408.471588, 35.0], [409.27301, 38.0], [430.828888, 30.0], [588.082581, 34.0], [599.018188, 38.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 774.3629 Da; putative annotation: N/A; putative formula: C45H50N4O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.424000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343404", "EXTRACTSCAN": "21865", "SCANS": "21865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1921000000-6c6b21b08886cc7faa20"}, "peaks": [[66.574997, 24.0], [69.020599, 26.0], [71.012497, 150.0], [73.028297, 151.0], [83.012299, 74.0], [89.022903, 33.0], [96.9981, 53.0], [97.028099, 109.0], [100.021301, 33.0], [101.023102, 942.0], [103.038696, 65.0], [113.022903, 38.0], [115.038902, 60.0], [115.746696, 25.0], [119.033798, 37.0], [131.034195, 30.0], [143.033997, 183.0], [151.015503, 27.0], [161.031006, 52.0], [161.044495, 999.0], [163.059998, 339.0], [175.912796, 28.0], [205.070206, 125.0], [247.082001, 419.0], [258.916809, 33.0], [265.092285, 173.0], [325.11441, 313.0], [371.120789, 37.0], [873.705383, 30.0], [937.437927, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 105.9692 Da; putative annotation: N/A; putative formula: C5H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343405", "EXTRACTSCAN": "21866", "SCANS": "21866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vr-8980000000-e0fb7b605ee6619465ad"}, "peaks": [[50.7103, 59.0], [50.958599, 56.0], [59.012798, 933.0], [69.143799, 61.0], [71.013, 162.0], [83.012802, 79.0], [85.028099, 82.0], [87.0075, 93.0], [89.023399, 999.0], [96.985298, 47.0], [97.028503, 184.0], [101.0233, 146.0], [114.055099, 58.0], [128.034607, 150.0], [129.037903, 68.0], [131.033997, 187.0], [132.792206, 57.0], [137.023102, 82.0], [139.087204, 71.0], [153.054504, 270.0], [153.067001, 68.0], [163.060303, 777.0], [169.098206, 100.0], [177.102707, 132.0], [181.049698, 133.0], [195.076797, 464.0], [201.123505, 157.0], [207.028702, 57.0], [222.980896, 80.0], [223.082504, 229.0], [223.703903, 65.0], [224.948807, 76.0], [225.087494, 175.0], [225.125, 97.0], [269.030914, 656.0], [269.07431, 360.0], [269.114685, 293.0], [269.144897, 64.0], [269.211914, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 297.9751 Da; putative annotation: N/A; putative formula: C7H10N2O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:7550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343406", "EXTRACTSCAN": "21867", "SCANS": "21867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9747000000-2c128742bbd9ec2687b1"}, "peaks": [[59.013199, 534.0], [69.033997, 35.0], [71.013298, 751.0], [73.0289, 129.0], [81.034203, 64.0], [83.013496, 72.0], [85.029198, 233.0], [87.0084, 60.0], [87.044701, 39.0], [89.024101, 999.0], [91.912697, 60.0], [97.029297, 68.0], [101.0243, 492.0], [107.050201, 57.0], [113.024498, 246.0], [119.034897, 110.0], [123.009003, 67.0], [125.024399, 501.0], [131.035004, 232.0], [143.034805, 62.0], [149.045395, 146.0], [153.092102, 107.0], [161.045502, 160.0], [165.091995, 42.0], [169.014297, 311.0], [179.107498, 38.0], [191.035095, 61.0], [191.056503, 44.0], [221.118195, 118.0], [247.024796, 34.0], [247.082108, 589.0], [248.086197, 41.0], [273.003693, 47.0], [274.011902, 195.0], [275.019714, 160.0], [293.087189, 253.0], [299.991486, 112.0], [300.99881, 283.0], [307.027588, 42.0], [312.998993, 45.0], [326.978302, 57.0], [328.993896, 750.0], [329.997009, 184.0], [340.993591, 59.0], [355.980103, 45.0], [356.988892, 770.0], [357.992798, 167.0], [359.003815, 57.0], [401.180115, 39.0], [447.020294, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 751.4528 Da; putative annotation: N/A; putative formula: C42H65N5O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:11786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343407", "EXTRACTSCAN": "21868", "SCANS": "21868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2j-4921100000-290398acd29e40a64b00"}, "peaks": [[66.447502, 170.0], [66.584396, 156.0], [71.012901, 365.0], [73.028503, 232.0], [73.718803, 133.0], [83.012901, 164.0], [85.028397, 274.0], [89.023598, 701.0], [91.724998, 170.0], [100.039803, 354.0], [101.023499, 671.0], [112.039398, 285.0], [113.023499, 780.0], [116.927101, 190.0], [119.033897, 403.0], [121.0186, 169.0], [129.331696, 170.0], [134.557999, 160.0], [154.050507, 402.0], [161.044495, 198.0], [163.060394, 545.0], [247.082306, 999.0], [298.278015, 149.0], [316.929596, 170.0], [335.33371, 317.0], [436.378113, 520.0], [491.763397, 184.0], [564.899597, 156.0], [705.926514, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 924.5424 Da; putative annotation: N/A; putative formula: C53H80O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1085.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343408", "EXTRACTSCAN": "21869", "SCANS": "21869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9711010002-560892faec3486d36064"}, "peaks": [[71.013603, 75.0], [85.0289, 66.0], [86.034698, 40.0], [89.589996, 72.0], [95.012299, 62.0], [99.045403, 999.0], [100.0495, 85.0], [100.650101, 45.0], [101.023201, 285.0], [112.997101, 97.0], [113.024696, 421.0], [143.028, 55.0], [153.015106, 34.0], [159.024597, 98.0], [161.042603, 328.0], [164.003204, 56.0], [179.060104, 42.0], [218.887802, 43.0], [259.934692, 69.0], [265.183899, 26.0], [271.110107, 69.0], [292.999115, 76.0], [295.0, 43.0], [299.025085, 39.0], [301.062988, 58.0], [302.989685, 63.0], [311.011688, 58.0], [355.017212, 44.0], [368.817596, 53.0], [432.898895, 42.0], [459.081085, 66.0], [515.053894, 25.0], [527.032471, 47.0], [560.800781, 35.0], [577.905579, 49.0], [589.088013, 48.0], [680.661194, 24.0], [683.039917, 28.0], [721.103577, 29.0], [795.44458, 26.0], [796.452271, 18.0], [796.53479, 31.0], [921.497314, 60.0], [939.494019, 302.0], [940.505188, 135.0], [947.496216, 45.0], [1039.558228, 288.0], [1039.750854, 25.0], [1041.560059, 114.0], [1085.552612, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 328.2972 Da; putative annotation: N/A; putative formula: C20H40O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:11967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343409", "EXTRACTSCAN": "21870", "SCANS": "21870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9611000000-3485179635bd9e2ba1fd"}, "peaks": [[51.369202, 204.0], [53.831501, 229.0], [55.7201, 225.0], [56.189201, 206.0], [57.033901, 331.0], [58.5569, 221.0], [59.013199, 751.0], [59.082199, 223.0], [71.013298, 775.0], [73.029099, 597.0], [73.767998, 274.0], [79.631401, 308.0], [81.905502, 286.0], [82.718697, 301.0], [85.029099, 308.0], [89.024101, 349.0], [94.086502, 245.0], [100.039001, 262.0], [101.0242, 369.0], [106.114899, 242.0], [109.485199, 304.0], [112.985497, 383.0], [113.024399, 999.0], [161.046005, 318.0], [169.526001, 333.0], [174.955902, 444.0], [186.0858, 300.0], [195.104004, 332.0], [228.8685, 293.0], [245.956299, 330.0], [273.935211, 284.0], [309.206085, 344.0], [329.717499, 282.0], [334.789612, 296.0], [357.015106, 278.0], [500.146088, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 152.0108 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:1895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343410", "EXTRACTSCAN": "21871", "SCANS": "21871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900100000-e8a58817e10b030ac5f6"}, "peaks": [[50.345001, 12.0], [50.3475, 16.0], [59.013802, 15.0], [67.018898, 17.0], [69.034599, 29.0], [71.014, 44.0], [78.0112, 82.0], [79.018997, 35.0], [81.0345, 16.0], [83.013702, 11.0], [85.029503, 20.0], [95.014, 53.0], [97.029602, 24.0], [101.024597, 13.0], [107.013901, 213.0], [111.009003, 17.0], [113.024696, 16.0], [123.008904, 310.0], [124.016602, 999.0], [125.024399, 457.0], [138.032501, 12.0], [139.003906, 17.0], [139.0401, 86.0], [140.011505, 25.0], [141.019196, 24.0], [151.003601, 54.0], [153.019806, 10.0], [168.0065, 66.0], [169.014404, 273.0], [183.030197, 49.0], [211.025696, 12.0], [225.040497, 16.0], [285.062805, 35.0], [297.061005, 13.0], [313.05719, 136.0], [327.072815, 61.0], [438.079987, 12.0], [453.104309, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 204.1153 Da; putative annotation: N/A; putative formula: C13H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343411", "EXTRACTSCAN": "21872", "SCANS": "21872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-7920200000-ebffabe6ec8555eb2111"}, "peaks": [[57.033501, 295.0], [59.012901, 599.0], [69.033699, 248.0], [71.012901, 337.0], [72.992203, 708.0], [73.028702, 745.0], [75.007896, 599.0], [85.028702, 341.0], [87.007698, 755.0], [95.049202, 238.0], [97.028503, 349.0], [99.008003, 263.0], [99.044296, 368.0], [101.023399, 372.0], [107.0494, 285.0], [109.028503, 217.0], [111.007896, 209.0], [111.044197, 398.0], [113.023499, 312.0], [115.039398, 238.0], [121.065201, 197.0], [123.044296, 275.0], [125.023804, 240.0], [125.059998, 224.0], [127.039101, 269.0], [135.044601, 250.0], [135.080704, 236.0], [137.059906, 322.0], [139.039703, 195.0], [139.076096, 202.0], [147.080902, 215.0], [149.060196, 288.0], [151.0755, 258.0], [153.054703, 243.0], [161.059906, 225.0], [177.091507, 280.0], [179.070694, 201.0], [187.077698, 199.0], [189.091797, 236.0], [203.106506, 211.0], [205.087601, 293.0], [215.108597, 216.0], [220.272598, 314.0], [220.299896, 409.0], [233.119705, 257.0], [259.135406, 196.0], [303.126007, 212.0], [395.17511, 209.0], [441.140198, 633.0], [441.187408, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 56.9986 Da; putative annotation: N/A; putative formula: C5H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343412", "EXTRACTSCAN": "21873", "SCANS": "21873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dv-4900000000-abe82710d22c47890047"}, "peaks": [[57.033001, 48.0], [59.012402, 271.0], [61.9869, 218.0], [63.991001, 55.0], [71.012398, 123.0], [72.9916, 182.0], [73.027901, 245.0], [75.007202, 532.0], [78.917297, 55.0], [80.915199, 219.0], [83.012199, 72.0], [85.028, 246.0], [86.023102, 126.0], [87.007301, 59.0], [87.0438, 42.0], [89.022797, 92.0], [94.979301, 103.0], [95.011902, 45.0], [96.958603, 43.0], [98.034401, 53.0], [98.059502, 166.0], [99.007103, 72.0], [101.022697, 123.0], [105.0177, 67.0], [110.974297, 49.0], [112.050003, 131.0], [113.022903, 212.0], [124.050301, 607.0], [128.033798, 48.0], [129.017899, 103.0], [131.033707, 155.0], [138.919403, 82.0], [139.0, 999.0], [139.049896, 79.0], [142.050003, 80.0], [142.060806, 793.0], [146.044693, 217.0], [147.029007, 168.0], [149.044205, 948.0], [159.972794, 241.0], [164.037399, 87.0], [164.9263, 75.0], [170.067307, 414.0], [178.0121, 63.0], [179.030304, 44.0], [187.978195, 94.0], [191.024994, 57.0], [205.989105, 104.0], [206.012405, 61.0], [206.047394, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 500.2487 Da; putative annotation: N/A; putative formula: C22H46O6P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:1212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343413", "EXTRACTSCAN": "21874", "SCANS": "21874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9700002000-df93e70501c11817debf"}, "peaks": [[55.018002, 90.0], [57.0336, 64.0], [58.0051, 63.0], [59.012901, 437.0], [61.0284, 79.0], [69.033501, 136.0], [71.012802, 272.0], [72.992104, 119.0], [73.028503, 239.0], [73.480797, 43.0], [75.007599, 97.0], [75.044296, 80.0], [79.017899, 293.0], [81.0336, 76.0], [83.012802, 293.0], [84.020599, 111.0], [85.028603, 181.0], [87.007896, 45.0], [87.044098, 121.0], [89.023399, 509.0], [95.012901, 79.0], [97.028603, 378.0], [99.007797, 432.0], [99.044197, 118.0], [101.023201, 219.0], [105.054398, 178.0], [109.028397, 216.0], [111.007896, 69.0], [111.044502, 72.0], [113.023499, 634.0], [114.031601, 233.0], [115.039001, 140.0], [117.054497, 94.0], [125.023499, 157.0], [126.031403, 55.0], [127.039299, 86.0], [128.010803, 133.0], [129.019104, 81.0], [133.050003, 70.0], [139.0392, 108.0], [141.054901, 59.0], [143.034302, 629.0], [157.050003, 51.0], [171.066193, 48.0], [173.045303, 115.0], [217.071106, 62.0], [217.7547, 274.0], [303.145691, 46.0], [307.139587, 92.0], [661.331177, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 33.9305 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_72:scan:14059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343414", "EXTRACTSCAN": "21875", "SCANS": "21875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0309000000-05e9757cc2ec5bdf5ef8"}, "peaks": [[129.543396, 126.0], [179.049194, 822.0], [179.055603, 291.0], [197.022598, 658.0], [341.105194, 999.0], [341.108185, 468.0], [342.11261, 885.0], [342.850708, 582.0], [343.109711, 658.0], [343.150909, 658.0], [352.19339, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid - 40.0 eV (delta mass: 245.0821 Da; putative annotation: N/A; putative formula: C10H16NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A4_Hilic_neg:scan:5228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343415", "EXTRACTSCAN": "21876", "SCANS": "21876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug1-4920000000-df3816123c150caea45a"}, "peaks": [[71.016197, 91.0], [74.027, 186.0], [79.959198, 193.0], [83.017197, 361.0], [87.007004, 975.0], [96.957397, 213.0], [98.059601, 999.0], [100.044403, 324.0], [101.019699, 398.0], [109.0298, 376.0], [110.056297, 302.0], [112.039299, 229.0], [120.048599, 237.0], [124.044296, 80.0], [125.084801, 242.0], [126.054604, 728.0], [140.070999, 171.0], [142.048904, 301.0], [150.053604, 441.0], [152.067505, 533.0], [164.0466, 92.0], [166.050995, 511.0], [170.0457, 470.0], [220.083496, 214.0], [262.097504, 467.0], [265.14621, 176.0], [265.163696, 235.0], [266.162689, 118.0], [290.090302, 368.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060\"\" (delta mass: 68.9865 Da; putative annotation: N/A; putative formula: C2H-1NO2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343416", "EXTRACTSCAN": "21877", "SCANS": "21877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-5934000000-3bc644602999572be7e6"}, "peaks": [[59.012798, 614.0], [71.012802, 328.0], [72.992104, 399.0], [75.007698, 198.0], [80.964203, 339.0], [83.012604, 196.0], [85.028397, 295.0], [87.007797, 445.0], [96.959099, 174.0], [97.028198, 186.0], [98.023499, 166.0], [99.007698, 249.0], [100.039398, 999.0], [101.023399, 205.0], [109.028503, 235.0], [110.023804, 219.0], [112.039398, 827.0], [113.023399, 356.0], [121.064697, 165.0], [122.060402, 176.0], [123.044098, 194.0], [124.039299, 257.0], [127.039101, 178.0], [128.0345, 316.0], [136.039398, 179.0], [138.055099, 229.0], [140.034393, 185.0], [154.050293, 242.0], [161.095901, 177.0], [176.071503, 168.0], [187.111496, 206.0], [202.071594, 408.0], [203.106995, 206.0], [204.1026, 211.0], [210.4702, 184.0], [210.4832, 196.0], [230.118698, 197.0], [231.102203, 167.0], [247.097, 169.0], [248.129807, 232.0], [291.136414, 206.0], [292.118805, 216.0], [334.091309, 184.0], [335.076599, 316.0], [336.107697, 236.0], [378.083801, 358.0], [378.131104, 292.0], [379.069489, 404.0], [379.108887, 897.0], [379.140594, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 (delta mass: 118.0273 Da; putative annotation: N/A; putative formula: C5H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:50_b2t4_Nrp:scan:1291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343417", "EXTRACTSCAN": "21878", "SCANS": "21878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029f-0900000000-b5bb1cf96819b9e75f5c"}, "peaks": [[51.695, 13.0], [52.841202, 16.0], [79.453903, 12.0], [91.650497, 11.0], [99.251297, 14.0], [113.070999, 15.0], [116.049698, 521.0], [139.977798, 13.0], [144.0448, 999.0], [160.039703, 691.0], [162.055801, 40.0], [188.034805, 923.0], [234.0784, 20.0], [306.062103, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 110.0743 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:19_Schmitt_Kopplin_M_Neg_MS2_3_28_07_2021:scan:2363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343418", "EXTRACTSCAN": "21879", "SCANS": "21879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0980000000-418c217af050aec639ca"}, "peaks": [[78.966698, 200.0], [79.957199, 200.0], [79.958199, 200.0], [109.066002, 200.0], [125.094002, 200.0], [135.086105, 200.0], [141.002396, 200.0], [151.078094, 200.0], [152.049103, 200.0], [159.079193, 200.0], [165.089905, 200.0], [165.091202, 200.0], [165.093796, 799.0], [165.096497, 200.0], [165.099106, 200.0], [166.062897, 200.0], [168.020004, 200.0], [175.112793, 200.0], [176.091797, 200.0], [177.103394, 200.0], [181.0867, 400.0], [181.088104, 400.0], [181.092194, 200.0], [181.096298, 200.0], [189.127304, 200.0], [189.1315, 200.0], [193.059998, 200.0], [193.085495, 200.0], [193.091202, 400.0], [193.093994, 200.0], [194.093506, 400.0], [209.115601, 999.0], [209.1185, 799.0], [209.121506, 999.0], [209.127396, 200.0], [223.046997, 200.0], [225.095306, 200.0], [232.978607, 200.0], [235.093903, 200.0], [235.095398, 200.0], [235.098495, 400.0], [235.1064, 200.0], [235.154907, 200.0], [253.086395, 200.0], [253.091293, 200.0], [253.102707, 200.0], [253.105896, 799.0], [253.110794, 200.0], [253.120499, 200.0], [253.154602, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 368.1469 Da; putative annotation: N/A; putative formula: C18H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:1347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343419", "EXTRACTSCAN": "21880", "SCANS": "21880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9620000000-cd27d978568432684f01"}, "peaks": [[51.368198, 18.0], [51.927601, 19.0], [52.088799, 19.0], [53.214699, 20.0], [53.619099, 18.0], [55.0182, 26.0], [56.623798, 18.0], [58.005199, 83.0], [59.013199, 284.0], [66.485001, 20.0], [69.033897, 89.0], [71.013397, 852.0], [71.293404, 21.0], [72.992699, 98.0], [73.0289, 79.0], [74.858002, 23.0], [75.008202, 36.0], [81.034203, 48.0], [83.013496, 57.0], [85.029099, 116.0], [87.008499, 61.0], [89.0242, 936.0], [89.831001, 22.0], [95.013901, 36.0], [97.029297, 137.0], [99.009003, 114.0], [99.045197, 31.0], [101.0243, 153.0], [113.024399, 53.0], [115.039703, 92.0], [119.035103, 25.0], [120.3424, 22.0], [121.292, 21.0], [122.733803, 24.0], [125.024498, 476.0], [131.034698, 85.0], [143.034607, 40.0], [148.052994, 999.0], [149.045898, 117.0], [149.055298, 22.0], [163.076599, 154.0], [164.366806, 24.0], [191.055695, 85.0], [233.066498, 386.0], [270.491211, 25.0], [293.087402, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 210.1047 Da; putative annotation: N/A; putative formula: C15H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A7:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343420", "EXTRACTSCAN": "21881", "SCANS": "21881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9303110000-3c96acdd6a3ebdf84ebb"}, "peaks": [[59.013302, 999.0], [71.013397, 498.0], [72.812897, 294.0], [81.144798, 234.0], [89.0243, 523.0], [101.024597, 365.0], [137.865204, 280.0], [180.269608, 270.0], [214.2677, 248.0], [300.730103, 245.0], [341.104095, 272.0], [389.161102, 591.0], [458.25351, 288.0], [498.460205, 273.0], [525.865112, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 190.0843 Da; putative annotation: N/A; putative formula: C8H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343421", "EXTRACTSCAN": "21882", "SCANS": "21882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-9512000000-059518db4c93d127be7a"}, "peaks": [[57.033501, 189.0], [59.012901, 999.0], [69.033501, 376.0], [71.012901, 717.0], [72.991997, 369.0], [73.028503, 649.0], [75.007401, 168.0], [79.973602, 89.0], [81.033203, 153.0], [83.012604, 293.0], [83.048897, 130.0], [84.0205, 125.0], [85.028503, 596.0], [87.0075, 357.0], [89.023399, 143.0], [95.012199, 97.0], [95.049004, 102.0], [97.028503, 711.0], [99.0438, 360.0], [101.023499, 467.0], [103.039001, 117.0], [111.0075, 115.0], [111.043999, 124.0], [113.023201, 411.0], [115.038696, 288.0], [117.054398, 141.0], [121.065201, 100.0], [123.044502, 129.0], [125.023102, 257.0], [125.059898, 117.0], [127.039299, 126.0], [129.054199, 174.0], [129.964096, 92.0], [137.060104, 139.0], [139.039093, 137.0], [143.033905, 165.0], [151.074905, 122.0], [160.840698, 154.0], [175.059998, 298.0], [189.090805, 113.0], [207.086395, 720.0], [220.657501, 249.0], [220.684204, 270.0], [285.117188, 102.0], [321.097198, 106.0], [339.107697, 234.0], [339.149109, 137.0], [347.126007, 117.0], [383.100311, 518.0], [383.146698, 526.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 86.0422 Da; putative annotation: N/A; putative formula: C3H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343422", "EXTRACTSCAN": "21883", "SCANS": "21883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9700100000-4edb44677c5f4dbe684a"}, "peaks": [[55.9543, 70.0], [57.0331, 81.0], [58.1926, 54.0], [59.012402, 191.0], [71.012398, 319.0], [72.991798, 267.0], [84.542397, 55.0], [85.027901, 531.0], [85.032303, 80.0], [89.023102, 211.0], [95.012398, 185.0], [113.023102, 999.0], [115.002296, 120.0], [123.509804, 70.0], [133.013, 167.0], [133.065201, 93.0], [175.024094, 168.0], [197.989395, 77.0], [289.572113, 92.0], [410.263214, 70.0], [455.109192, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 268.2042 Da; putative annotation: N/A; putative formula: C16H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:7147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343423", "EXTRACTSCAN": "21884", "SCANS": "21884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9210300000-23a284847ac52bb7889e"}, "peaks": [[56.741299, 150.0], [57.398102, 126.0], [59.012501, 278.0], [71.012497, 314.0], [72.991699, 217.0], [75.007401, 557.0], [80.2547, 157.0], [82.590302, 146.0], [85.027901, 550.0], [87.0075, 244.0], [87.323196, 184.0], [89.3806, 161.0], [94.005096, 168.0], [113.023003, 532.0], [159.021606, 154.0], [173.081406, 249.0], [265.797791, 171.0], [285.208008, 274.0], [374.743286, 202.0], [447.725006, 178.0], [461.238586, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 470.1783 Da; putative annotation: N/A; putative formula: C35H22N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:1068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343424", "EXTRACTSCAN": "21885", "SCANS": "21885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9610000000-fcb685c5dc611fd1013b"}, "peaks": [[55.018002, 25.0], [56.1628, 20.0], [57.034, 128.0], [58.005299, 39.0], [59.013199, 237.0], [62.194199, 21.0], [63.749901, 21.0], [67.018303, 42.0], [68.997803, 35.0], [71.013397, 999.0], [72.992699, 102.0], [73.028999, 61.0], [75.008202, 33.0], [79.756699, 20.0], [82.814796, 26.0], [83.009399, 31.0], [83.013496, 177.0], [85.029198, 179.0], [86.140404, 23.0], [87.008598, 117.0], [89.0242, 442.0], [91.697197, 24.0], [95.013496, 26.0], [99.008003, 50.0], [101.024498, 275.0], [111.008797, 179.0], [112.988197, 112.0], [113.024597, 167.0], [115.0037, 46.0], [119.035202, 271.0], [129.019501, 259.0], [143.035004, 49.0], [145.014206, 57.0], [149.838806, 24.0], [153.093002, 25.0], [161.045502, 172.0], [161.097, 37.0], [173.008606, 50.0], [179.056305, 100.0], [187.112503, 148.0], [190.100601, 33.0], [205.123901, 130.0], [223.134201, 60.0], [233.118607, 101.0], [259.134308, 36.0], [277.144012, 61.0], [284.657288, 26.0], [366.773285, 33.0], [385.186401, 105.0], [465.216492, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 134.048 Da; putative annotation: N/A; putative formula: C7H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d-14:scan:2735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343425", "EXTRACTSCAN": "21886", "SCANS": "21886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5930000000-d55b2c8f43ca5632d013"}, "peaks": [[65.013298, 410.0], [66.008301, 672.0], [67.635597, 264.0], [71.1875, 287.0], [79.354202, 298.0], [83.603798, 276.0], [92.024498, 353.0], [105.622902, 317.0], [106.039902, 999.0], [116.920097, 376.0], [121.050598, 378.0], [133.051407, 348.0], [146.991302, 300.0], [148.412704, 291.0], [158.638, 300.0], [198.077896, 577.0], [199.099594, 332.0], [213.077393, 456.0], [266.987213, 684.0], [267.105408, 623.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 158.0579 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343426", "EXTRACTSCAN": "21887", "SCANS": "21887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-7905000000-86697d0a8deb8d09326d"}, "peaks": [[50.968102, 15.0], [58.004601, 19.0], [59.012402, 173.0], [60.9916, 23.0], [61.986801, 62.0], [67.017502, 55.0], [68.994003, 21.0], [71.012398, 119.0], [72.9916, 55.0], [73.028099, 25.0], [75.007301, 159.0], [85.027901, 61.0], [85.579803, 15.0], [87.007202, 140.0], [89.022797, 96.0], [92.174698, 38.0], [92.180199, 28.0], [93.033203, 357.0], [99.0075, 34.0], [99.043503, 20.0], [101.023003, 63.0], [105.017799, 73.0], [111.0438, 83.0], [112.9842, 21.0], [113.023003, 66.0], [119.0336, 44.0], [129.018295, 61.0], [135.028397, 95.0], [137.022705, 28.0], [138.899796, 17.0], [143.033295, 40.0], [149.044601, 33.0], [155.033905, 19.0], [165.039398, 350.0], [173.044495, 285.0], [190.666504, 19.0], [191.054993, 202.0], [192.058502, 24.0], [195.050201, 252.0], [196.053299, 18.0], [217.031097, 40.0], [267.071899, 72.0], [285.019806, 40.0], [353.069489, 73.0], [353.108612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 70.0053 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E39_NEG:scan:86", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343427", "EXTRACTSCAN": "21888", "SCANS": "21888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9530000000-6dfabd0591b93b6b5954"}, "peaks": [[57.033199, 58.0], [58.994701, 40.0], [59.012501, 374.0], [67.017502, 36.0], [69.033302, 34.0], [70.897499, 39.0], [71.012497, 390.0], [72.991798, 561.0], [72.995903, 26.0], [73.028198, 269.0], [74.989799, 74.0], [75.007401, 526.0], [78.957603, 36.0], [79.956001, 219.0], [80.963898, 498.0], [82.028503, 41.0], [83.012604, 93.0], [85.028198, 342.0], [87.007401, 355.0], [89.023102, 62.0], [95.012497, 73.0], [99.007599, 47.0], [100.015404, 33.0], [101.0233, 120.0], [105.017998, 999.0], [113.015503, 29.0], [113.023003, 361.0], [115.002098, 198.0], [125.059196, 65.0], [126.017799, 44.0], [129.017593, 126.0], [130.996994, 34.0], [131.033493, 131.0], [136.990005, 54.0], [145.013199, 33.0], [157.012497, 50.0], [165.039001, 55.0], [167.995697, 49.0], [175.023605, 69.0], [189.039093, 29.0], [205.034698, 64.0], [207.050201, 62.0], [219.049805, 54.0], [235.045197, 82.0], [263.041901, 32.0], [276.876587, 58.0], [277.011292, 29.0], [295.016693, 186.0], [295.066315, 803.0], [295.101288, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R)-8-Ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one (delta mass: 602.2541 Da; putative annotation: N/A; putative formula: C37H30N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.352000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_RE3_01_8489:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343428", "EXTRACTSCAN": "21889", "SCANS": "21889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0890000000-bf9e4eb343f785ff6d3e"}, "peaks": [[76.320999, 14.0], [94.960297, 14.0], [99.779701, 14.0], [109.032097, 18.0], [119.050499, 51.0], [121.065697, 30.0], [121.276802, 18.0], [122.037399, 127.0], [133.064606, 26.0], [137.023895, 15.0], [137.062393, 222.0], [138.089203, 18.0], [147.048294, 46.0], [147.090698, 13.0], [150.028503, 13.0], [151.039505, 10.0], [151.077301, 28.0], [163.110596, 57.0], [164.116104, 15.0], [165.054504, 197.0], [165.092194, 21.0], [167.062805, 13.0], [169.011993, 19.0], [169.071793, 14.0], [173.087097, 12.0], [177.020798, 17.0], [179.1064, 12.0], [181.0522, 134.0], [189.096298, 25.0], [191.101501, 22.0], [191.126404, 28.0], [192.084198, 17.0], [199.077698, 11.0], [206.016006, 13.0], [207.108307, 74.0], [208.1194, 12.0], [217.086502, 55.0], [232.021606, 11.0], [233.082901, 34.0], [235.098801, 999.0], [236.097198, 72.0], [253.106796, 47.0], [274.119995, 10.0], [277.280792, 17.0], [293.084686, 10.0], [322.99411, 14.0], [325.145386, 21.0], [417.11441, 12.0], [417.156097, 125.0], [419.170105, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-, methyl ester (delta mass: 17.937 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_100_tech2-neg:scan:12953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343429", "EXTRACTSCAN": "21890", "SCANS": "21890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-7eb7737bf05abb9209d0"}, "peaks": [[174.039505, 27.0], [175.060303, 17.0], [278.143799, 11.0], [279.196106, 12.0], [307.131989, 26.0], [308.161804, 27.0], [333.092194, 207.0], [334.13089, 19.0], [335.2276, 24.0], [347.196411, 18.0], [348.189514, 26.0], [349.253113, 94.0], [350.189209, 74.0], [351.192108, 61.0], [360.212097, 123.0], [361.183411, 999.0], [362.151001, 43.0], [377.191711, 69.0], [378.152588, 151.0], [379.273804, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 682.5546 Da; putative annotation: N/A; putative formula: C45H70N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "941.577000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_69_18:scan:6098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343430", "EXTRACTSCAN": "21891", "SCANS": "21891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mo-2397000000-79f013a08e624a6c4474"}, "peaks": [[67.595596, 102.0], [67.597603, 59.0], [72.057297, 19.0], [78.957397, 299.0], [86.456596, 19.0], [96.968201, 88.0], [114.842102, 27.0], [117.897499, 18.0], [121.101097, 43.0], [123.289902, 19.0], [127.111603, 50.0], [130.640793, 21.0], [138.304199, 22.0], [152.994995, 374.0], [159.912903, 18.0], [160.7267, 21.0], [175.1483, 176.0], [217.195908, 40.0], [219.138397, 351.0], [223.0009, 129.0], [241.011902, 999.0], [259.022186, 116.0], [271.243286, 206.0], [285.897308, 22.0], [297.037811, 43.0], [309.279297, 883.0], [315.232513, 306.0], [333.243103, 400.0], [405.124512, 22.0], [445.272888, 88.0], [555.315918, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3-Chloro-4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 89.9979 Da; putative annotation: N/A; putative formula: CH3N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_Blank03:scan:16367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343431", "EXTRACTSCAN": "21892", "SCANS": "21892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvi-0090000000-160832a7fdd46ebf1b8d"}, "peaks": [[212.031998, 585.0], [213.0233, 329.0], [226.013107, 465.0], [228.026306, 268.0], [244.858398, 135.0], [256.021088, 999.0], [257.021088, 401.0], [272.017212, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 461.3676 Da; putative annotation: N/A; putative formula: C25H47N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "804.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081048:OMICS_WCT001_WNVWT_1d_3_Lipid_050_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:3609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343432", "EXTRACTSCAN": "21893", "SCANS": "21893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l6-0097310600-31ae9aa0cdb395749a0f"}, "peaks": [[186.918594, 28.0], [189.144699, 28.0], [213.255707, 16.0], [219.127304, 37.0], [227.184692, 37.0], [241.205597, 149.0], [244.899994, 22.0], [247.2258, 16.0], [265.324707, 62.0], [267.109497, 71.0], [271.358002, 32.0], [281.293396, 665.0], [283.274811, 58.0], [284.975311, 107.0], [297.334503, 24.0], [299.274506, 182.0], [325.137787, 187.0], [343.169312, 999.0], [407.2854, 10.0], [419.480591, 19.0], [460.289215, 76.0], [462.585114, 42.0], [464.282288, 37.0], [477.720886, 54.0], [478.378204, 314.0], [479.111511, 58.0], [486.289886, 29.0], [500.362091, 48.0], [522.50708, 24.0], [525.86438, 47.0], [538.187012, 32.0], [540.376526, 31.0], [634.746887, 30.0], [640.664185, 31.0], [686.52832, 23.0], [707.227783, 26.0], [717.510681, 647.0], [722.647827, 43.0], [730.748474, 63.0], [760.506287, 66.0], [772.573608, 63.0], [773.44397, 118.0], [786.523071, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-11,12-dihydroindolo[2,3-a]carbazole (delta mass: 79.951 Da; putative annotation: N/A; putative formula: H3O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060068:scan:1183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343433", "EXTRACTSCAN": "21894", "SCANS": "21894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0191000000-06d1b87db3aad2cb24a7"}, "peaks": [[131.474396, 11.0], [131.481705, 12.0], [138.032104, 44.0], [153.055496, 108.0], [237.076599, 33.0], [253.071198, 10.0], [254.0793, 132.0], [255.082794, 13.0], [269.102692, 999.0], [270.105988, 115.0], [285.097687, 51.0], [334.035797, 158.0], [335.039398, 16.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 426.1737 Da; putative annotation: N/A; putative formula: C17H30O12)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CY:scan:891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343434", "EXTRACTSCAN": "21895", "SCANS": "21895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nb9-8950000000-795a75f2afa678134cfc"}, "peaks": [[51.779099, 213.0], [59.012699, 530.0], [65.144203, 208.0], [71.012703, 336.0], [72.632599, 211.0], [72.991501, 215.0], [73.028198, 293.0], [83.012802, 363.0], [84.439201, 237.0], [101.023102, 557.0], [110.714798, 255.0], [113.023201, 338.0], [119.609703, 248.0], [125.023003, 317.0], [161.044693, 500.0], [175.060501, 516.0], [208.375793, 213.0], [210.179001, 258.0], [210.589096, 231.0], [219.793396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 654.6433 Da; putative annotation: N/A; putative formula: C44H82N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "913.666000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC27_MSMS_850_950:scan:3216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343435", "EXTRACTSCAN": "21896", "SCANS": "21896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-5192000005-5219b3e89ba2b1698742"}, "peaks": [[66.181396, 17.0], [78.958504, 999.0], [96.963799, 20.0], [96.969101, 180.0], [114.249397, 18.0], [130.553894, 19.0], [152.995895, 327.0], [153.999496, 28.0], [164.778, 23.0], [220.270798, 24.0], [223.001999, 126.0], [231.042999, 22.0], [241.012299, 590.0], [242.016006, 118.0], [243.015701, 28.0], [259.023499, 33.0], [283.264191, 617.0], [284.268005, 379.0], [285.271515, 32.0], [286.263489, 24.0], [297.036499, 28.0], [329.24939, 240.0], [330.252808, 287.0], [331.257385, 32.0], [419.258087, 86.0], [420.260498, 87.0], [582.313416, 98.0], [583.308411, 20.0], [600.33197, 28.0], [642.16449, 22.0], [912.571777, 904.0], [913.573975, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 202.1557 Da; putative annotation: N/A; putative formula: C11H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.374000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:1176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343436", "EXTRACTSCAN": "21897", "SCANS": "21897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0392552000-900baa6315c9ac42279e"}, "peaks": [[59.812698, 135.0], [109.708397, 118.0], [121.077202, 125.0], [128.730698, 162.0], [142.102493, 118.0], [144.141998, 105.0], [175.573593, 128.0], [179.027802, 108.0], [186.242401, 135.0], [187.101593, 138.0], [201.146103, 213.0], [205.941101, 138.0], [208.069595, 287.0], [209.094696, 145.0], [221.111603, 122.0], [225.146301, 176.0], [227.098907, 118.0], [235.068207, 128.0], [236.049301, 122.0], [237.0616, 118.0], [241.017593, 115.0], [247.132507, 138.0], [251.074997, 125.0], [259.084991, 145.0], [259.132385, 122.0], [267.149994, 246.0], [268.135406, 105.0], [273.173615, 182.0], [281.063293, 132.0], [297.208405, 105.0], [319.210907, 176.0], [348.243713, 145.0], [349.193695, 128.0], [352.080688, 145.0], [369.257904, 115.0], [399.024597, 142.0], [421.30069, 763.0], [422.307098, 327.0], [423.294098, 118.0], [458.138885, 159.0], [483.301514, 338.0], [483.442688, 122.0], [501.314911, 999.0], [502.316193, 439.0], [515.332092, 142.0], [525.440186, 135.0], [612.056824, 128.0], [629.150391, 108.0], [645.928284, 108.0], [663.364502, 577.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 280.069 Da; putative annotation: N/A; putative formula: C14H17O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343437", "EXTRACTSCAN": "21898", "SCANS": "21898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-1920000000-c51e340098165675c098"}, "peaks": [[48.847, 81.0], [80.9767, 81.0], [83.925697, 107.0], [96.963303, 188.0], [97.1912, 88.0], [101.991402, 98.0], [106.1325, 83.0], [110.049202, 125.0], [113.024902, 85.0], [115.002502, 66.0], [122.999901, 183.0], [124.005096, 191.0], [128.002396, 73.0], [138.030807, 999.0], [139.037598, 142.0], [140.040695, 112.0], [151.035797, 88.0], [153.053406, 352.0], [155.064407, 95.0], [166.024002, 286.0], [168.024704, 68.0], [179.989105, 78.0], [180.861603, 90.0], [181.046997, 234.0], [182.005493, 93.0], [191.041794, 110.0], [192.304993, 112.0], [197.044296, 330.0], [197.855301, 88.0], [198.029297, 115.0], [199.046799, 198.0], [200.039993, 68.0], [207.768799, 66.0], [217.991394, 66.0], [221.979294, 78.0], [225.000793, 169.0], [241.007599, 242.0], [242.931107, 90.0], [246.125504, 66.0], [251.990707, 83.0], [254.232697, 98.0], [260.020905, 81.0], [260.935211, 88.0], [265.134613, 68.0], [271.057007, 76.0], [279.081299, 68.0], [361.728302, 98.0], [367.5914, 83.0], [379.125305, 93.0], [384.704102, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 518.3248 Da; putative annotation: N/A; putative formula: C31H50O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343438", "EXTRACTSCAN": "21899", "SCANS": "21899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p5-9510010000-2f74bc507c5dac9b4f87"}, "peaks": [[50.797798, 78.0], [52.020199, 80.0], [57.033501, 253.0], [59.012798, 308.0], [68.771202, 88.0], [68.9944, 192.0], [69.0336, 190.0], [71.012802, 321.0], [72.991997, 366.0], [73.028397, 354.0], [75.007698, 139.0], [83.049202, 228.0], [85.028603, 564.0], [87.007599, 412.0], [87.043999, 323.0], [95.012604, 126.0], [97.028297, 212.0], [99.007797, 999.0], [99.044098, 691.0], [100.589302, 86.0], [101.023598, 180.0], [111.043503, 139.0], [111.832001, 90.0], [112.9842, 407.0], [113.023399, 611.0], [121.0644, 94.0], [123.080704, 99.0], [125.059799, 192.0], [125.311996, 86.0], [127.8377, 82.0], [128.9673, 80.0], [137.059998, 108.0], [141.018402, 987.0], [142.022003, 96.0], [159.028305, 197.0], [175.074203, 109.0], [196.996704, 93.0], [210.255402, 85.0], [219.195801, 226.0], [219.221497, 142.0], [253.143906, 82.0], [271.173096, 104.0], [289.143799, 107.0], [355.213501, 98.0], [491.337585, 233.0], [535.328918, 405.0], [536.324585, 190.0], [537.302124, 100.0], [679.34259, 97.0], [695.351685, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 74.0455 Da; putative annotation: N/A; putative formula: C2H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:4931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343439", "EXTRACTSCAN": "21900", "SCANS": "21900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l5-1930000000-e1c8460a486008df8afb"}, "peaks": [[62.746899, 59.0], [69.005699, 64.0], [69.393097, 54.0], [72.330902, 50.0], [77.1409, 52.0], [78.072304, 53.0], [79.451797, 53.0], [87.007599, 149.0], [94.319298, 54.0], [108.700996, 56.0], [110.970802, 58.0], [119.0998, 51.0], [134.036301, 724.0], [135.039307, 53.0], [135.0439, 321.0], [145.105896, 53.0], [149.059906, 999.0], [149.755402, 59.0], [152.978104, 71.0], [154.894501, 64.0], [158.992004, 53.0], [178.026306, 73.0], [179.070602, 114.0], [188.024002, 67.0], [193.049805, 534.0], [205.050003, 124.0], [207.0289, 117.0], [219.001205, 67.0], [228.713104, 53.0], [267.052185, 499.0], [267.071106, 140.0], [267.085785, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 218.0798 Da; putative annotation: N/A; putative formula: C10H18OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A45M_Neg_MS2_rep3:scan:3107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343440", "EXTRACTSCAN": "21901", "SCANS": "21901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4329000000-8127b343538ac41fdca4"}, "peaks": [[71.013298, 644.0], [73.0289, 160.0], [78.918297, 77.0], [80.916199, 67.0], [80.9645, 56.0], [83.013199, 70.0], [85.028801, 94.0], [87.008003, 173.0], [89.023697, 544.0], [96.959297, 58.0], [97.028603, 164.0], [99.924896, 310.0], [101.023598, 750.0], [113.023598, 304.0], [119.034203, 240.0], [125.023598, 319.0], [139.039307, 65.0], [143.034302, 137.0], [161.044907, 135.0], [178.275299, 83.0], [179.055405, 58.0], [218.974503, 52.0], [221.065308, 69.0], [235.080902, 303.0], [252.987793, 262.0], [266.984314, 56.0], [272.993896, 307.0], [278.985413, 49.0], [290.984711, 91.0], [293.0, 138.0], [297.151306, 52.0], [316.983795, 85.0], [333.115112, 577.0], [334.117004, 93.0], [335.257812, 123.0], [336.990906, 70.0], [353.174805, 88.0], [353.211304, 160.0], [353.269012, 93.0], [356.976715, 110.0], [361.16629, 96.0], [376.98291, 79.0], [379.247803, 137.0], [396.990906, 96.0], [397.076904, 802.0], [397.133789, 999.0], [397.164886, 207.0], [397.200714, 517.0], [397.225311, 122.0], [397.258606, 696.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 113.4371 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S058:scan:7439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343441", "EXTRACTSCAN": "21902", "SCANS": "21902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003i-0940000000-eaace4be8f40cc251a6b"}, "peaks": [[121.040298, 77.0], [132.035507, 359.0], [133.042007, 242.0], [148.064301, 85.0], [162.026794, 267.0], [169.059296, 91.0], [176.058197, 876.0], [285.127808, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 125.0773 Da; putative annotation: N/A; putative formula: C7H12NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_508:scan:7561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343442", "EXTRACTSCAN": "21903", "SCANS": "21903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0985000000-a0f5bf24da6fffdb5716"}, "peaks": [[61.573601, 13.0], [61.919498, 14.0], [95.049896, 15.0], [101.238098, 13.0], [102.777, 15.0], [107.0504, 52.0], [123.045197, 75.0], [124.0485, 33.0], [125.060799, 301.0], [126.064301, 126.0], [127.006699, 44.0], [135.081604, 97.0], [136.085007, 63.0], [137.060593, 48.0], [138.064499, 38.0], [149.097198, 16.0], [158.037598, 25.0], [159.045502, 156.0], [160.048401, 111.0], [172.048492, 34.0], [173.060593, 18.0], [174.065399, 28.0], [175.072205, 22.0], [185.097794, 31.0], [186.068802, 104.0], [186.100296, 31.0], [187.072693, 112.0], [187.113007, 27.0], [188.116302, 37.0], [201.0923, 60.0], [202.095306, 83.0], [214.641907, 14.0], [249.594604, 14.0], [264.149292, 16.0], [280.143402, 35.0], [282.1586, 44.0], [292.144012, 55.0], [294.095612, 20.0], [294.126099, 219.0], [295.129791, 999.0], [296.136993, 20.0], [309.150391, 143.0], [310.153503, 744.0], [311.158997, 14.0], [313.1409, 15.0], [326.18399, 53.0], [328.164307, 27.0], [344.195404, 27.0], [350.121307, 15.0], [356.420898, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 27.9923 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343443", "EXTRACTSCAN": "21904", "SCANS": "21904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0940000000-b3746d6855b55d2d12c0"}, "peaks": [[83.061501, 16.0], [107.0467, 26.0], [112.0411, 10.0], [141.052505, 13.0], [150.052505, 38.0], [156.078995, 11.0], [157.994598, 11.0], [178.047897, 73.0], [180.064301, 13.0], [196.058701, 999.0], [224.005295, 18.0], [224.053802, 529.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 165.0787 Da; putative annotation: N/A; putative formula: C9H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_2RM_BESC-13-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run841:scan:4613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343444", "EXTRACTSCAN": "21905", "SCANS": "21905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-7900000000-e48f46a1c52bcd707ab7"}, "peaks": [[59.0103, 54.0], [59.013199, 999.0], [60.767799, 21.0], [71.013397, 71.0], [85.029503, 57.0], [92.304199, 26.0], [101.024498, 64.0], [105.8937, 23.0], [113.024498, 59.0], [120.804001, 25.0], [122.061096, 874.0], [159.028595, 28.0], [161.045593, 357.0], [191.055893, 47.0], [284.114807, 145.0], [344.133514, 57.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 442.2008 Da; putative annotation: N/A; putative formula: C19H34N6S3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096855_n:scan:1428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343445", "EXTRACTSCAN": "21906", "SCANS": "21906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2933001000-3fddef3a931637dd72b5"}, "peaks": [[58.115002, 64.0], [59.012299, 130.0], [66.968498, 64.0], [71.012604, 96.0], [82.067299, 73.0], [85.783997, 65.0], [87.007599, 70.0], [94.189697, 76.0], [121.028397, 67.0], [125.331497, 65.0], [137.0233, 115.0], [138.031403, 79.0], [153.054596, 177.0], [174.954605, 110.0], [181.013794, 292.0], [182.021103, 341.0], [183.0289, 92.0], [197.044998, 999.0], [203.107895, 67.0], [297.149811, 905.0], [313.853607, 75.0], [326.064911, 123.0], [341.088104, 654.0], [438.656708, 85.0], [491.479492, 79.0], [639.247925, 423.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 164.0479 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_031:scan:1355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343446", "EXTRACTSCAN": "21907", "SCANS": "21907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9800000000-24223854fa7126ad5b10"}, "peaks": [[57.033699, 569.0], [59.012798, 999.0], [60.853802, 213.0], [64.164001, 193.0], [64.171898, 195.0], [69.033401, 227.0], [71.013, 362.0], [72.991997, 734.0], [73.028603, 325.0], [75.007599, 231.0], [75.142197, 193.0], [83.048401, 244.0], [85.028503, 490.0], [87.007599, 611.0], [87.043503, 271.0], [94.310699, 205.0], [95.049103, 259.0], [97.027702, 252.0], [99.0084, 251.0], [99.043404, 352.0], [111.043701, 414.0], [115.039902, 235.0], [121.064301, 380.0], [123.044701, 407.0], [125.058601, 320.0], [135.079605, 432.0], [137.058899, 322.0], [137.096298, 256.0], [139.075302, 245.0], [147.079102, 232.0], [149.059494, 300.0], [149.094696, 205.0], [151.075302, 300.0], [161.094406, 265.0], [163.076599, 446.0], [163.110596, 795.0], [178.292007, 395.0], [181.048996, 303.0], [189.091293, 574.0], [207.103607, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 180.0408 Da; putative annotation: Syringic acid; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343447", "EXTRACTSCAN": "21908", "SCANS": "21908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-6910000000-aa5eb14d9f09c0f33bc3"}, "peaks": [[50.804298, 115.0], [59.012299, 128.0], [62.2267, 109.0], [71.012398, 283.0], [72.337402, 110.0], [75.007202, 393.0], [79.597099, 107.0], [87.043297, 114.0], [87.482597, 104.0], [87.692398, 108.0], [89.316101, 115.0], [99.007401, 313.0], [101.922401, 112.0], [129.017807, 315.0], [153.054703, 251.0], [156.708801, 113.0], [169.125305, 122.0], [177.039505, 528.0], [193.111404, 112.0], [195.050598, 172.0], [197.044998, 999.0], [253.315399, 121.0], [287.683289, 120.0], [299.076111, 171.0], [375.094086, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 790.4719 Da; putative annotation: N/A; putative formula: C54H66N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "981.528000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343448", "EXTRACTSCAN": "21909", "SCANS": "21909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2c-3940000000-779ceac9044f9a5bead4"}, "peaks": [[71.012497, 242.0], [72.991798, 21.0], [73.028297, 30.0], [85.028198, 84.0], [87.007301, 30.0], [87.0438, 315.0], [89.023003, 207.0], [95.012497, 22.0], [97.006699, 26.0], [99.007698, 15.0], [101.023003, 39.0], [101.059502, 563.0], [113.023102, 451.0], [119.033501, 23.0], [125.023102, 54.0], [131.033905, 442.0], [143.034302, 19.0], [143.070297, 29.0], [149.044601, 190.0], [161.044907, 29.0], [191.055405, 999.0], [219.087006, 25.0], [233.066605, 47.0], [233.102905, 19.0], [245.067795, 61.0], [245.104904, 18.0], [251.112701, 16.0], [253.217194, 299.0], [261.097504, 35.0], [263.077301, 592.0], [275.078003, 53.0], [275.112488, 28.0], [293.087006, 61.0], [293.122406, 34.0], [333.118195, 30.0], [347.134796, 24.0], [363.128693, 48.0], [365.144714, 41.0], [377.145386, 50.0], [381.142792, 22.0], [447.186707, 16.0], [465.19809, 262.0], [549.257874, 42.0], [599.348389, 28.0], [613.356384, 19.0], [617.354614, 27.0], [619.375671, 17.0], [631.371521, 21.0], [701.412109, 268.0], [978.245117, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mycophenolic acid IV (delta mass: 44.0036 Da; putative annotation: N/A; putative formula: C5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P51:scan:12747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343449", "EXTRACTSCAN": "21910", "SCANS": "21910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0009000000-7dca49320dd771b5c641"}, "peaks": [[109.374496, 74.0], [113.072899, 74.0], [114.136497, 74.0], [160.143707, 74.0], [306.144287, 74.0], [355.167511, 533.0], [355.173492, 385.0], [356.1745, 296.0], [356.1745, 466.0], [386.213409, 163.0], [387.175812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 204.079 Da; putative annotation: N/A; putative formula: C5H12N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F3_neg_1:scan:796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343450", "EXTRACTSCAN": "21911", "SCANS": "21911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-7932000000-d6031c30553d1c375ee6"}, "peaks": [[57.033901, 192.0], [59.012901, 610.0], [69.033699, 208.0], [71.012901, 346.0], [72.992203, 999.0], [73.028603, 544.0], [75.0075, 204.0], [81.033699, 206.0], [85.028397, 358.0], [87.007797, 788.0], [97.028702, 330.0], [99.044197, 348.0], [101.023399, 255.0], [111.044403, 416.0], [113.023499, 274.0], [121.065498, 281.0], [123.044403, 238.0], [123.0811, 202.0], [125.023201, 252.0], [125.059898, 264.0], [135.043594, 264.0], [135.080994, 201.0], [137.059601, 347.0], [139.039597, 241.0], [139.075607, 198.0], [147.0802, 316.0], [149.060104, 426.0], [151.0401, 209.0], [161.095795, 242.0], [163.075394, 243.0], [167.071106, 226.0], [173.097107, 188.0], [177.091507, 251.0], [189.091797, 335.0], [191.070496, 252.0], [191.107605, 228.0], [193.086105, 206.0], [203.071198, 244.0], [205.086502, 191.0], [205.124496, 223.0], [207.101196, 281.0], [219.738998, 629.0], [219.765793, 453.0], [231.102493, 263.0], [293.106689, 348.0], [353.123596, 213.0], [355.140198, 464.0], [363.118286, 297.0], [381.076904, 208.0], [381.124603, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 66.0468 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:SSA-20200510_neg_2:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343451", "EXTRACTSCAN": "21912", "SCANS": "21912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-2930000000-c75f1753be37de220962"}, "peaks": [[75.006897, 108.0], [83.048401, 226.0], [85.027802, 204.0], [87.007103, 310.0], [95.048599, 207.0], [96.958504, 131.0], [97.027802, 195.0], [97.064201, 152.0], [99.007004, 168.0], [99.043404, 197.0], [101.022697, 123.0], [109.064301, 587.0], [111.007202, 103.0], [111.043503, 399.0], [113.022903, 197.0], [113.058998, 200.0], [115.0383, 190.0], [125.022697, 161.0], [125.059402, 254.0], [127.038597, 237.0], [127.074898, 558.0], [129.054306, 132.0], [135.080093, 287.0], [137.059296, 149.0], [139.038696, 180.0], [141.054092, 166.0], [143.033401, 125.0], [143.069794, 141.0], [153.054398, 816.0], [153.090607, 520.0], [155.033707, 113.0], [155.070297, 119.0], [169.049393, 125.0], [171.029297, 154.0], [171.065201, 306.0], [171.101105, 163.0], [179.070099, 147.0], [187.040894, 198.0], [197.044998, 349.0], [197.0811, 498.0], [199.059494, 113.0], [201.039307, 185.0], [201.075394, 126.0], [215.056107, 185.0], [215.0914, 278.0], [241.034698, 255.0], [241.071304, 396.0], [259.045685, 632.0], [259.082214, 999.0], [259.118195, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 239.0566 Da; putative annotation: N/A; putative formula: C8H18NOPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_C_FrNEG:scan:4242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343452", "EXTRACTSCAN": "21913", "SCANS": "21913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-9200000000-77abffff914be01e0884"}, "peaks": [[55.0182, 226.0], [55.018398, 351.0], [55.0186, 338.0], [55.018799, 216.0], [58.028999, 471.0], [58.029202, 803.0], [58.029499, 999.0], [58.029701, 747.0], [58.0299, 422.0], [59.0131, 238.0], [59.013401, 380.0], [59.013599, 392.0], [59.013802, 247.0], [71.013199, 437.0], [71.013496, 719.0], [71.013802, 792.0], [71.014, 531.0], [71.014297, 267.0], [72.992599, 208.0], [72.992897, 300.0], [72.993202, 264.0], [83.013199, 249.0], [83.013496, 430.0], [83.013901, 525.0], [83.014198, 387.0], [83.014603, 218.0], [89.023804, 318.0], [89.0242, 519.0], [89.024597, 544.0], [89.025002, 359.0], [92.927002, 238.0], [92.927399, 483.0], [92.927803, 727.0], [92.928299, 679.0], [92.928703, 423.0], [92.9291, 186.0], [101.023804, 252.0], [101.0243, 385.0], [101.024803, 378.0], [101.025299, 243.0], [119.034302, 294.0], [119.035004, 401.0], [119.035599, 320.0], [140.0336, 218.0], [140.034302, 390.0], [140.035095, 527.0], [140.035904, 425.0], [140.036697, 249.0], [179.055801, 272.0], [179.0569, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 162.049 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_Control_C_Spent_medium______Run135:scan:4218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343453", "EXTRACTSCAN": "21914", "SCANS": "21914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6924030000-15e9ef20a52287279ad7"}, "peaks": [[55.744999, 140.0], [57.483002, 120.0], [62.677799, 123.0], [63.6525, 135.0], [71.012299, 155.0], [89.023102, 141.0], [91.321297, 130.0], [99.879799, 124.0], [113.022903, 999.0], [161.044907, 599.0], [213.023804, 152.0], [297.111786, 244.0], [341.10321, 738.0], [503.158905, 617.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 325.2616 Da; putative annotation: N/A; putative formula: C19H35NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:12262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343454", "EXTRACTSCAN": "21915", "SCANS": "21915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9400000000-6a04e37de09ddfd86cc3"}, "peaks": [[51.820801, 189.0], [52.176899, 203.0], [52.799099, 226.0], [55.534, 203.0], [55.5737, 218.0], [59.0131, 371.0], [71.013298, 895.0], [71.9384, 259.0], [73.0289, 467.0], [85.028999, 274.0], [86.112198, 286.0], [89.024002, 653.0], [91.183899, 247.0], [93.445602, 234.0], [97.997398, 273.0], [98.231003, 295.0], [101.0243, 999.0], [105.735199, 238.0], [131.144699, 251.0], [161.045303, 536.0], [164.928696, 308.0], [198.445602, 281.0], [222.491592, 270.0], [259.10849, 285.0], [465.043488, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343455", "EXTRACTSCAN": "21916", "SCANS": "21916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9210000000-18a379d00025aef170c4"}, "peaks": [[55.834099, 148.0], [57.033699, 232.0], [59.0126, 339.0], [71.013199, 258.0], [73.028503, 262.0], [85.028603, 327.0], [87.007698, 999.0], [92.732597, 180.0], [97.0653, 219.0], [99.044296, 458.0], [103.002602, 254.0], [113.059998, 239.0], [127.038597, 307.0], [161.312302, 149.0], [203.212494, 169.0], [224.633804, 313.0], [347.133698, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 162.0507 Da; putative annotation: N/A; putative formula: C10H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S6-0803-NEG:scan:2252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343456", "EXTRACTSCAN": "21917", "SCANS": "21917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1092000000-07d23d58150ed066f8b5"}, "peaks": [[78.956299, 56.0], [96.967201, 340.0], [168.9897, 165.0], [211.000702, 458.0], [229.012299, 999.0], [259.023102, 382.0], [391.065399, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 510.0889 Da; putative annotation: N/A; putative formula: C12H20N10O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B3:scan:297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343457", "EXTRACTSCAN": "21918", "SCANS": "21918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5901000000-8f991dbbd5665b8c7bcf"}, "peaks": [[59.014099, 64.0], [69.034897, 16.0], [71.014397, 42.0], [72.9935, 145.0], [73.0298, 217.0], [83.014198, 14.0], [85.0298, 207.0], [85.036003, 17.0], [87.001801, 12.0], [87.009102, 696.0], [87.019096, 13.0], [89.025002, 29.0], [95.014297, 26.0], [96.960503, 132.0], [99.009399, 29.0], [101.024902, 92.0], [103.004097, 27.0], [103.040298, 46.0], [110.976097, 65.0], [113.025002, 321.0], [113.035004, 16.0], [115.004097, 217.0], [126.905998, 11.0], [129.020096, 39.0], [131.035599, 375.0], [133.014999, 22.0], [157.014893, 261.0], [157.031403, 12.0], [175.025497, 999.0], [193.014297, 18.0], [193.036102, 259.0], [217.036697, 20.0], [235.047501, 16.0], [273.025391, 28.0], [291.036499, 43.0], [307.069397, 34.0], [333.046814, 42.0], [351.0578, 442.0], [351.113586, 13.0], [369.071594, 20.0], [393.069794, 17.0], [467.065491, 25.0], [509.083893, 13.0], [526.989075, 10.0], [527.09137, 266.0], [643.111389, 12.0], [703.119629, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-O-Methylinosine (delta mass: 300.1219 Da; putative annotation: N/A; putative formula: C15H24O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_01:scan:1028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343458", "EXTRACTSCAN": "21919", "SCANS": "21919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090010000-5d6f966e0a2498b0f30f"}, "peaks": [[135.033905, 99.0], [231.039993, 259.0], [281.08429, 999.0], [347.164886, 119.0], [581.223083, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 420.1784 Da; putative annotation: N/A; putative formula: C22H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343459", "EXTRACTSCAN": "21920", "SCANS": "21920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-2902000000-9f7813c281c45c521b60"}, "peaks": [[76.524696, 50.0], [88.888603, 54.0], [89.023598, 471.0], [95.013, 54.0], [101.023499, 285.0], [106.140099, 53.0], [113.0233, 144.0], [119.034203, 192.0], [125.023903, 86.0], [130.464706, 54.0], [137.648193, 58.0], [143.0336, 61.0], [161.044693, 81.0], [164.728195, 58.0], [173.527603, 67.0], [173.541199, 999.0], [179.054901, 310.0], [191.070404, 56.0], [300.028015, 109.0], [301.029785, 127.0], [302.031097, 189.0], [303.036194, 96.0], [391.174591, 173.0], [430.019897, 55.0], [599.138306, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate (delta mass: 86.0345 Da; putative annotation: N/A; putative formula: H2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C7_GC7_01_3034:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343460", "EXTRACTSCAN": "21921", "SCANS": "21921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0970400000-ee3271161478c4931ef4"}, "peaks": [[147.063202, 999.0], [148.288803, 108.0], [279.185486, 65.0], [280.096191, 531.0], [298.074402, 352.0], [316.07251, 101.0], [446.13501, 510.0], [488.169006, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 108.0577 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_E11:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343461", "EXTRACTSCAN": "21922", "SCANS": "21922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9760000000-93e3181c2b12c44ef3b7"}, "peaks": [[54.3591, 115.0], [59.013199, 715.0], [71.013298, 219.0], [71.139503, 131.0], [79.335602, 133.0], [84.212502, 112.0], [85.029099, 184.0], [87.044601, 181.0], [97.029099, 304.0], [101.640503, 109.0], [125.061203, 220.0], [127.040001, 153.0], [139.076004, 140.0], [143.071198, 158.0], [151.113098, 221.0], [153.091705, 149.0], [195.102493, 310.0], [197.081497, 296.0], [213.113495, 319.0], [239.093002, 259.0], [257.1026, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 265.1274 Da; putative annotation: N/A; putative formula: C9H19N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343462", "EXTRACTSCAN": "21923", "SCANS": "21923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-2910000000-58906a47e2b11d5b2e21"}, "peaks": [[71.013, 374.0], [72.406601, 34.0], [82.656303, 37.0], [89.023399, 688.0], [97.028801, 48.0], [101.023399, 582.0], [113.0233, 259.0], [119.033798, 307.0], [122.778999, 34.0], [131.033905, 203.0], [131.045105, 72.0], [131.071701, 60.0], [131.081299, 999.0], [143.033997, 80.0], [149.044205, 352.0], [161.044205, 97.0], [161.634705, 42.0], [173.534897, 388.0], [173.553802, 126.0], [174.073105, 37.0], [174.087097, 549.0], [179.054794, 310.0], [209.065506, 122.0], [213.673401, 35.0], [251.076202, 91.0], [269.085999, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 42.0081 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240507_NEG_B5:scan:5941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343463", "EXTRACTSCAN": "21924", "SCANS": "21924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-2490000000-7f7d2ead720d5f0620e6"}, "peaks": [[55.0191, 80.0], [57.034901, 51.0], [59.014099, 56.0], [78.919403, 86.0], [79.055702, 44.0], [80.917198, 38.0], [83.050598, 107.0], [95.050598, 135.0], [97.066399, 22.0], [99.009201, 51.0], [105.071503, 22.0], [107.050499, 23.0], [112.016998, 61.0], [113.025101, 31.0], [120.058701, 17.0], [121.066597, 63.0], [123.081902, 56.0], [135.0457, 20.0], [137.097794, 134.0], [159.081604, 17.0], [160.089401, 20.0], [161.097794, 68.0], [163.113495, 335.0], [164.048599, 24.0], [185.098801, 23.0], [187.113602, 250.0], [189.129303, 31.0], [199.1138, 23.0], [201.129807, 125.0], [213.129303, 22.0], [215.145096, 169.0], [225.128403, 40.0], [227.108307, 30.0], [227.145096, 43.0], [239.144302, 19.0], [241.128403, 20.0], [241.160507, 228.0], [250.135895, 18.0], [253.124802, 152.0], [255.140305, 75.0], [255.176498, 48.0], [265.160797, 276.0], [265.218414, 35.0], [267.140015, 82.0], [267.197205, 17.0], [268.148193, 221.0], [283.1409, 22.0], [283.171387, 999.0], [309.149994, 90.0], [309.203796, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benserazide (delta mass: 18.0099 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_0_1-neg:scan:3927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343464", "EXTRACTSCAN": "21925", "SCANS": "21925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190000000-26b3b8fdd49cdb6c6d6e"}, "peaks": [[89.074997, 25.0], [128.012405, 58.0], [145.006699, 47.0], [166.992905, 23.0], [169.075394, 16.0], [171.144501, 10.0], [176.024002, 15.0], [181.030304, 188.0], [185.084198, 13.0], [187.058105, 12.0], [198.128403, 11.0], [199.058899, 53.0], [200.014694, 35.0], [200.993393, 18.0], [202.016006, 67.0], [202.994797, 65.0], [209.070007, 12.0], [211.110107, 39.0], [212.070694, 55.0], [213.101807, 23.0], [215.247696, 10.0], [215.967499, 60.0], [225.036301, 21.0], [226.1017, 12.0], [227.179993, 62.0], [228.119202, 36.0], [229.099792, 106.0], [230.043198, 131.0], [231.060593, 12.0], [232.040497, 22.0], [237.120102, 10.0], [242.124496, 12.0], [244.043793, 26.0], [246.053497, 10.0], [251.367401, 16.0], [252.162201, 19.0], [255.246307, 246.0], [256.102509, 999.0], [259.019409, 16.0], [264.361786, 12.0], [273.221802, 311.0], [274.223114, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 771.5785 Da; putative annotation: N/A; putative formula: C47H69N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "950.635000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_41_05:scan:7190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343465", "EXTRACTSCAN": "21926", "SCANS": "21926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hn0-7900000000-923b4ede583e4d674612"}, "peaks": [[69.9702, 52.0], [71.0121, 776.0], [73.027702, 129.0], [75.135201, 53.0], [89.022797, 999.0], [89.025002, 56.0], [89.378304, 57.0], [92.926697, 85.0], [94.752098, 58.0], [94.923798, 100.0], [95.012497, 60.0], [96.923302, 158.0], [97.028397, 54.0], [97.097099, 51.0], [101.023003, 918.0], [113.023102, 612.0], [114.068497, 75.0], [119.033897, 817.0], [143.034195, 180.0], [161.044907, 83.0], [178.763107, 62.0], [179.055405, 259.0], [180.469193, 57.0], [205.270401, 57.0], [260.832092, 54.0], [280.264191, 89.0], [297.254486, 60.0], [315.92511, 52.0], [325.326904, 71.0], [365.289886, 66.0], [671.607422, 60.0], [807.0047, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 224.082 Da; putative annotation: N/A; putative formula: C9H13N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:QC_6mix_neg_post_01:scan:3763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343466", "EXTRACTSCAN": "21927", "SCANS": "21927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aos-6931000000-0f4292af6bcb1738c15d"}, "peaks": [[51.149601, 111.0], [56.025799, 109.0], [56.175701, 114.0], [59.897202, 131.0], [65.013199, 338.0], [66.008301, 637.0], [90.0084, 298.0], [92.024101, 174.0], [95.055603, 146.0], [95.761299, 128.0], [102.031898, 158.0], [106.039902, 999.0], [107.035301, 169.0], [131.035004, 432.0], [133.050507, 226.0], [145.0513, 290.0], [171.065903, 201.0], [177.395203, 149.0], [180.960098, 154.0], [186.0784, 189.0], [196.063293, 273.0], [212.076904, 168.0], [212.096298, 180.0], [238.086395, 238.0], [264.1008, 160.0], [276.100586, 166.0], [288.100006, 230.0], [302.333588, 178.0], [303.112488, 296.0], [334.085907, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 176.0335 Da; putative annotation: N/A; putative formula: C7H4N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_36_HILICneg:scan:9787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343467", "EXTRACTSCAN": "21928", "SCANS": "21928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3910200000-10f7ef5238e5d63a3d70"}, "peaks": [[51.888699, 115.0], [59.014099, 278.0], [68.947098, 123.0], [85.029999, 358.0], [99.009399, 231.0], [113.024498, 999.0], [134.037796, 560.0], [135.045593, 284.0], [149.061203, 500.0], [175.025208, 458.0], [274.095612, 172.0], [289.11969, 316.0], [439.18811, 480.0], [496.278595, 178.0], [615.206909, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 238.0472 Da; putative annotation: N/A; putative formula: C7H18N2O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:5513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343468", "EXTRACTSCAN": "21929", "SCANS": "21929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07e0-9810000000-954a68b8bccbec51821f"}, "peaks": [[36.9641, 139.0], [57.033901, 139.0], [57.881802, 60.0], [59.0121, 480.0], [59.263901, 60.0], [61.988499, 347.0], [62.380798, 60.0], [71.013, 139.0], [73.027397, 69.0], [74.996902, 69.0], [80.910797, 60.0], [81.033501, 60.0], [83.017799, 60.0], [84.998901, 69.0], [87.009903, 69.0], [89.024498, 999.0], [89.565002, 60.0], [90.0271, 60.0], [94.612396, 60.0], [97.021202, 69.0], [99.012199, 69.0], [100.717201, 60.0], [101.022003, 278.0], [103.004997, 60.0], [108.505096, 60.0], [111.000702, 60.0], [113.025002, 208.0], [117.015999, 69.0], [118.668198, 60.0], [119.031303, 655.0], [131.030594, 69.0], [141.014099, 139.0], [143.033905, 139.0], [147.028107, 69.0], [159.023102, 139.0], [161.048096, 278.0], [177.033493, 69.0], [179.053207, 592.0], [188.430695, 60.0], [203.012894, 60.0], [221.064606, 60.0], [241.024704, 60.0], [249.047607, 60.0], [256.987701, 60.0], [257.163513, 60.0], [261.07489, 60.0], [272.993195, 60.0], [312.022614, 60.0], [338.09259, 60.0], [373.182587, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 314.0645 Da; putative annotation: N/A; putative formula: C14H18O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343469", "EXTRACTSCAN": "21930", "SCANS": "21930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-3927001000-7b7c393b2f89450d59b0"}, "peaks": [[55.739601, 66.0], [55.7654, 66.0], [77.8461, 67.0], [82.005302, 73.0], [89.0242, 89.0], [89.196701, 71.0], [90.7435, 63.0], [95.074203, 77.0], [99.862999, 73.0], [113.060501, 83.0], [119.259804, 83.0], [121.029099, 81.0], [125.024399, 313.0], [137.941605, 84.0], [149.620895, 68.0], [163.401093, 74.0], [169.014206, 999.0], [172.431793, 71.0], [174.378296, 77.0], [205.086807, 318.0], [206.091003, 110.0], [288.406097, 88.0], [313.05719, 450.0], [315.952301, 81.0], [323.093506, 79.0], [325.271301, 75.0], [327.123688, 564.0], [328.127289, 155.0], [381.577087, 74.0], [392.161713, 76.0], [395.73999, 77.0], [575.6026, 88.0], [636.016724, 77.0], [653.80542, 90.0], [672.547729, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 906.4757 Da; putative annotation: N/A; putative formula: C56H66N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1085.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343470", "EXTRACTSCAN": "21931", "SCANS": "21931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-4910000040-9510cfae56915e82cdfd"}, "peaks": [[77.754601, 48.0], [85.028503, 84.0], [89.023499, 378.0], [95.012398, 54.0], [101.023399, 299.0], [111.6586, 40.0], [113.023399, 500.0], [116.696899, 44.0], [119.033699, 61.0], [126.903999, 596.0], [131.033203, 62.0], [143.034103, 118.0], [161.044403, 275.0], [179.054794, 74.0], [219.541901, 110.0], [219.567795, 196.0], [527.371582, 59.0], [725.450012, 126.0], [887.320923, 76.0], [887.502319, 999.0], [1049.550659, 291.0], [1085.518677, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 598.6752 Da; putative annotation: N/A; putative formula: C44H86O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.698000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_2_NEG_C18:scan:13223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343471", "EXTRACTSCAN": "21932", "SCANS": "21932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbc-1193000000-0092f076fd3c5a360ee1"}, "peaks": [[59.013802, 37.0], [78.959099, 364.0], [78.9645, 16.0], [96.969704, 83.0], [101.025299, 11.0], [102.758598, 11.0], [134.985901, 12.0], [152.996201, 291.0], [205.196396, 14.0], [223.002197, 148.0], [241.012695, 738.0], [242.014801, 14.0], [255.202698, 27.0], [255.233902, 999.0], [256.237213, 53.0], [259.02301, 71.0], [259.243805, 61.0], [265.148285, 53.0], [266.152496, 21.0], [297.039093, 65.0], [303.233887, 671.0], [304.236908, 56.0], [315.0495, 42.0], [391.226807, 188.0], [392.233093, 15.0], [409.236603, 16.0], [439.225403, 15.0], [476.250702, 10.0], [553.279602, 102.0], [571.290527, 20.0], [806.557983, 12.0], [857.517273, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 506.0237 Da; putative annotation: N/A; putative formula: C20H14N8OP4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C3:scan:751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343472", "EXTRACTSCAN": "21933", "SCANS": "21933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5913000000-60257caf54ac8d71f96f"}, "peaks": [[65.039597, 58.0], [74.147797, 36.0], [79.957703, 450.0], [80.965599, 51.0], [91.056099, 113.0], [91.972702, 31.0], [93.0355, 356.0], [94.022499, 30.0], [96.892899, 33.0], [119.051598, 666.0], [121.030899, 999.0], [126.144699, 37.0], [135.0466, 178.0], [199.792206, 32.0], [201.352493, 35.0], [241.088196, 281.0], [248.802994, 38.0], [321.043488, 679.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Quinolinediol (delta mass: 17.4596 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S094:scan:14565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343473", "EXTRACTSCAN": "21934", "SCANS": "21934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-0900000000-5293e5fa5c7c64a4f2f3"}, "peaks": [[131.041504, 348.0], [159.030396, 999.0], [160.038193, 962.0], [173.121597, 300.0], [174.050797, 896.0], [175.099899, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 807.5994 Da; putative annotation: N/A; putative formula: C46H77N7O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "986.656000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SPC-WM_n:scan:7244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343474", "EXTRACTSCAN": "21935", "SCANS": "21935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3920000000-e45d32a7f2703eee9496"}, "peaks": [[87.008301, 110.0], [88.886101, 92.0], [89.023499, 900.0], [97.028603, 108.0], [100.932899, 195.0], [101.023697, 999.0], [104.777298, 97.0], [113.023804, 824.0], [115.919601, 138.0], [119.033798, 321.0], [143.034607, 232.0], [161.044907, 188.0], [174.956696, 173.0], [179.055695, 218.0], [212.258698, 919.0], [221.065796, 148.0], [305.037811, 187.0], [662.642273, 314.0], [749.237671, 110.0], [961.661987, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 189.0634 Da; putative annotation: N/A; putative formula: C7H11NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-4d-3_IR002__141:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343475", "EXTRACTSCAN": "21936", "SCANS": "21936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0900000000-8c883aa98ee27cfa8936"}, "peaks": [[59.072102, 12.0], [59.075298, 12.0], [66.512901, 11.0], [72.181503, 12.0], [83.012199, 20.0], [109.028, 74.0], [112.393402, 13.0], [113.792397, 14.0], [124.038902, 16.0], [125.022903, 407.0], [133.178101, 13.0], [138.860901, 14.0], [151.001999, 57.0], [152.034195, 23.0], [153.017899, 513.0], [178.013397, 57.0], [196.024094, 999.0], [342.083008, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 166.0636 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_091:scan:1439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343476", "EXTRACTSCAN": "21937", "SCANS": "21937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-5900000000-841bc0dc6c9f465a1e56"}, "peaks": [[57.033798, 358.0], [59.0126, 584.0], [71.012703, 338.0], [72.992104, 416.0], [73.028603, 494.0], [75.007401, 258.0], [83.0495, 320.0], [85.027802, 271.0], [87.007401, 632.0], [91.5242, 225.0], [99.007698, 304.0], [103.930099, 327.0], [104.928398, 236.0], [107.049698, 368.0], [111.044403, 391.0], [113.022202, 228.0], [121.063103, 268.0], [123.080399, 475.0], [135.079605, 329.0], [137.059097, 273.0], [147.9198, 460.0], [149.0952, 999.0], [163.076508, 366.0], [163.155502, 198.0], [165.058502, 275.0], [175.076904, 259.0], [175.110596, 381.0], [179.068802, 270.0], [193.086105, 420.0], [193.124298, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 148.0884 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343477", "EXTRACTSCAN": "21938", "SCANS": "21938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-e64c2940a56dd646b889"}, "peaks": [[59.012501, 83.0], [71.012398, 109.0], [72.9916, 49.0], [73.028099, 12.0], [78.957199, 13.0], [83.012497, 14.0], [85.027802, 38.0], [87.007301, 18.0], [89.023003, 95.0], [91.800301, 27.0], [96.968201, 19.0], [101.022903, 108.0], [102.0858, 10.0], [107.048798, 301.0], [107.056198, 15.0], [109.028, 12.0], [113.022903, 56.0], [115.086098, 13.0], [115.9188, 11.0], [116.070099, 28.0], [116.927902, 11.0], [119.033699, 18.0], [123.043503, 10.0], [125.023102, 11.0], [131.0336, 14.0], [135.0439, 96.0], [136.046799, 11.0], [143.033707, 15.0], [147.0439, 100.0], [147.080002, 34.0], [149.059494, 68.0], [161.023499, 44.0], [161.044296, 28.0], [161.059601, 41.0], [164.070694, 21.0], [165.078705, 22.0], [165.090897, 999.0], [166.094406, 12.0], [175.039093, 12.0], [177.053802, 12.0], [179.033798, 60.0], [180.037598, 19.0], [191.055496, 14.0], [197.045502, 23.0], [203.070694, 19.0], [221.045197, 11.0], [225.0625, 11.0], [284.055786, 14.0], [285.060394, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 72.0206 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-1d-2_IR002__370:scan:4842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343478", "EXTRACTSCAN": "21939", "SCANS": "21939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9100000000-b5a33e33224c5cb19dca"}, "peaks": [[59.012001, 999.0], [61.6049, 94.0], [71.0121, 507.0], [73.027702, 766.0], [75.761398, 76.0], [81.466301, 78.0], [83.012199, 92.0], [91.067703, 93.0], [101.022598, 145.0], [104.587303, 83.0], [113.022797, 141.0], [115.741699, 84.0], [264.126312, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 176.0688 Da; putative annotation: D-Pinitol; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0204:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343479", "EXTRACTSCAN": "21940", "SCANS": "21940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r0c-2915000000-b94a08697f166fa7cb80"}, "peaks": [[78.958397, 60.0], [83.013298, 81.0], [85.028999, 193.0], [87.0084, 81.0], [89.023903, 366.0], [96.959702, 60.0], [97.029198, 45.0], [99.008598, 76.0], [99.0448, 35.0], [101.024101, 777.0], [109.029503, 68.0], [113.0243, 339.0], [119.035103, 143.0], [121.0662, 33.0], [125.024399, 46.0], [127.040298, 49.0], [129.019501, 48.0], [131.035294, 48.0], [135.080994, 43.0], [143.035004, 52.0], [151.076401, 43.0], [155.035095, 54.0], [161.0457, 186.0], [161.096802, 75.0], [163.062302, 38.0], [163.076202, 34.0], [177.092896, 42.0], [179.056107, 50.0], [187.113297, 40.0], [193.053696, 34.0], [193.071701, 999.0], [205.087601, 49.0], [205.123596, 41.0], [233.114502, 205.0], [249.078094, 34.0], [267.085999, 38.0], [293.067993, 51.0], [293.105194, 60.0], [299.123596, 43.0], [309.057587, 33.0], [309.119385, 54.0], [311.07901, 94.0], [311.115509, 64.0], [317.135803, 213.0], [319.104095, 175.0], [337.055115, 75.0], [337.097595, 51.0], [355.028809, 34.0], [355.069092, 234.0], [355.122314, 785.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(1H-Benzimidazol-2-ylsulfanyl)furan--2-carbaldehyde (delta mass: 72.016 Da; putative annotation: N/A; putative formula: C2H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_55:scan:27032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343480", "EXTRACTSCAN": "21941", "SCANS": "21941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-87abf197f718846f1c6d"}, "peaks": [[184.020905, 467.0], [216.373199, 43.0], [243.019699, 999.0], [243.037003, 506.0], [244.061005, 476.0], [259.045013, 94.0], [271.048615, 274.0], [271.048615, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 29.4845 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_96_Top10_posneg:scan:1349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343481", "EXTRACTSCAN": "21942", "SCANS": "21942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9400000000-90294fc092831d91b8d0"}, "peaks": [[59.013401, 178.0], [59.013599, 163.0], [71.013, 343.0], [71.013298, 668.0], [71.013603, 999.0], [71.013901, 947.0], [71.014198, 591.0], [71.014503, 261.0], [72.992699, 190.0], [72.992996, 228.0], [72.993301, 163.0], [75.008003, 190.0], [75.0084, 339.0], [75.008698, 460.0], [75.009003, 375.0], [75.0093, 221.0], [85.028702, 145.0], [85.029099, 317.0], [85.029404, 503.0], [85.0298, 530.0], [85.030197, 349.0], [85.030502, 172.0], [87.008598, 172.0], [87.009003, 219.0], [87.009399, 166.0], [89.023804, 201.0], [89.0242, 362.0], [89.024597, 501.0], [89.025002, 421.0], [89.025398, 251.0], [90.971298, 148.0], [90.971703, 151.0], [101.024002, 235.0], [101.024498, 347.0], [101.025002, 318.0], [101.025497, 195.0], [131.034805, 215.0], [131.035507, 236.0], [131.036194, 160.0], [138.0009, 255.0], [138.001694, 417.0], [138.002396, 464.0], [138.003204, 318.0], [138.003998, 166.0], [140.0177, 169.0], [140.018494, 150.0], [161.044601, 287.0], [161.045593, 438.0], [161.0466, 421.0], [161.047501, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 158.0394 Da; putative annotation: N/A; putative formula: C9H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343482", "EXTRACTSCAN": "21943", "SCANS": "21943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-7901000000-7eb6ae44b76315362b05"}, "peaks": [[57.034199, 65.0], [59.015499, 999.0], [61.989799, 539.0], [71.013298, 245.0], [99.044899, 511.0], [101.026398, 138.0], [113.029999, 73.0], [115.020401, 184.0], [129.054092, 39.0], [143.001297, 123.0], [143.071106, 839.0], [143.104996, 246.0], [145.0336, 82.0], [145.090195, 165.0], [157.085907, 558.0], [161.063004, 43.0], [175.035797, 45.0], [175.049698, 226.0], [247.085205, 215.0], [277.069794, 57.0], [307.084503, 600.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 220.0865 Da; putative annotation: N/A; putative formula: C9H17O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343483", "EXTRACTSCAN": "21944", "SCANS": "21944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-9851000000-7ae669735a965c74626d"}, "peaks": [[59.013901, 397.0], [71.013901, 457.0], [73.028198, 66.0], [78.915001, 229.0], [80.919296, 186.0], [80.9645, 302.0], [83.024803, 141.0], [85.0271, 190.0], [87.008698, 145.0], [89.024101, 999.0], [94.030502, 150.0], [101.024597, 104.0], [103.039902, 105.0], [113.035599, 755.0], [127.0429, 116.0], [137.058197, 302.0], [145.061005, 249.0], [147.043198, 125.0], [155.080093, 257.0], [156.104706, 194.0], [162.055801, 66.0], [163.055695, 528.0], [196.059799, 217.0], [219.0336, 612.0], [219.076996, 650.0], [225.130402, 310.0], [269.065613, 254.0], [383.08609, 303.0], [383.177307, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 950.512 Da; putative annotation: N/A; putative formula: C64H70O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1129.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343484", "EXTRACTSCAN": "21945", "SCANS": "21945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-2900000000-5d89c59d961237c7cc2c"}, "peaks": [[71.013, 101.0], [85.028603, 95.0], [87.0103, 106.0], [89.027702, 247.0], [95.015404, 219.0], [99.010201, 151.0], [101.027603, 263.0], [113.022598, 281.0], [119.036598, 589.0], [125.002098, 100.0], [126.030296, 116.0], [127.004097, 83.0], [135.041794, 120.0], [138.237595, 142.0], [139.003906, 661.0], [143.037201, 178.0], [155.029297, 120.0], [161.045395, 394.0], [162.045105, 88.0], [179.057205, 419.0], [218.994202, 60.0], [240.080399, 107.0], [257.082794, 154.0], [341.144501, 74.0], [372.184509, 131.0], [403.35791, 149.0], [418.123199, 56.0], [440.330414, 43.0], [451.118408, 91.0], [475.038086, 50.0], [531.188416, 98.0], [533.074585, 74.0], [608.020996, 66.0], [635.154419, 109.0], [769.428284, 129.0], [771.432373, 43.0], [788.977905, 59.0], [805.43988, 163.0], [806.446777, 93.0], [905.461304, 94.0], [949.49353, 116.0], [950.474915, 39.0], [1043.587524, 57.0], [1070.130127, 118.0], [1128.793335, 75.0], [1129.548096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 37.947 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6G:scan:1136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343485", "EXTRACTSCAN": "21946", "SCANS": "21946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9810000000-518e1e82499db021ce09"}, "peaks": [[50.091499, 30.0], [51.474998, 39.0], [54.446098, 35.0], [54.564201, 28.0], [55.503201, 32.0], [56.249699, 36.0], [67.086601, 40.0], [71.013603, 323.0], [85.0289, 79.0], [89.024101, 999.0], [89.954399, 35.0], [95.016602, 37.0], [101.023697, 119.0], [113.0242, 200.0], [119.034203, 145.0], [128.368301, 36.0], [131.0345, 44.0], [137.634399, 36.0], [143.034607, 57.0], [161.0448, 62.0], [173.459793, 250.0], [174.992004, 321.0], [179.055893, 287.0], [217.002899, 85.0], [217.029404, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norphenylephrine (delta mass: 43.7383 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080933:global_negative_EM00244_2:scan:2040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343486", "EXTRACTSCAN": "21947", "SCANS": "21947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1900000000-623fd4bb01ae84096afa"}, "peaks": [[68.731102, 27.0], [97.117699, 253.0], [98.096298, 228.0], [107.982597, 31.0], [110.000702, 34.0], [123.029404, 62.0], [124.210602, 29.0], [125.094902, 80.0], [129.124802, 30.0], [131.208893, 129.0], [137.099197, 39.0], [151.060898, 319.0], [152.063095, 999.0], [153.007599, 69.0], [161.017197, 93.0], [166.120895, 122.0], [167.123199, 73.0], [168.300201, 66.0], [169.049194, 42.0], [177.091995, 67.0], [177.977905, 17.0], [179.941605, 21.0], [195.860306, 507.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 266.1159 Da; putative annotation: N/A; putative formula: C15H22S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343487", "EXTRACTSCAN": "21948", "SCANS": "21948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9720100000-03e708931d22b65a27cd"}, "peaks": [[57.033699, 254.0], [59.012901, 606.0], [59.458698, 185.0], [64.924599, 203.0], [71.0131, 459.0], [72.992203, 928.0], [73.028702, 999.0], [75.007797, 493.0], [83.0494, 463.0], [85.0289, 497.0], [87.007797, 887.0], [87.044098, 206.0], [97.028397, 484.0], [99.008102, 469.0], [99.044098, 420.0], [101.023697, 280.0], [110.024101, 218.0], [111.044601, 473.0], [112.040001, 241.0], [113.023598, 547.0], [113.421303, 225.0], [115.038696, 322.0], [117.0186, 257.0], [121.064903, 264.0], [123.044701, 618.0], [125.059898, 409.0], [127.039803, 245.0], [137.060196, 339.0], [139.039597, 413.0], [139.076508, 202.0], [151.075699, 308.0], [161.096497, 265.0], [163.076508, 302.0], [165.055298, 290.0], [165.115494, 246.0], [177.091599, 248.0], [203.106995, 220.0], [205.085907, 250.0], [217.121994, 245.0], [225.810303, 352.0], [225.833893, 251.0], [235.096405, 227.0], [265.109192, 224.0], [432.983307, 222.0], [443.155701, 715.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 160.0371 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_24RM_BESC-307-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run728:scan:2676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343488", "EXTRACTSCAN": "21949", "SCANS": "21949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0902000000-2a81b237d90991d5521c"}, "peaks": [[53.5998, 11.0], [71.5382, 11.0], [73.028999, 13.0], [85.029198, 19.0], [95.013702, 17.0], [99.008797, 53.0], [101.024597, 15.0], [107.205002, 10.0], [108.021698, 54.0], [109.029701, 92.0], [111.008904, 37.0], [123.008904, 30.0], [129.019104, 14.0], [141.019394, 18.0], [151.003601, 27.0], [152.011307, 188.0], [153.019394, 999.0], [159.029907, 28.0], [164.4189, 11.0], [169.014801, 55.0], [283.044708, 20.0], [313.056885, 413.0], [313.167603, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 192.1152 Da; putative annotation: N/A; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:3731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343489", "EXTRACTSCAN": "21950", "SCANS": "21950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9130000000-cbed4d4d35d673795286"}, "peaks": [[51.619701, 54.0], [52.311901, 56.0], [53.9715, 74.0], [56.7076, 60.0], [57.8088, 57.0], [59.012699, 666.0], [70.110703, 63.0], [71.012802, 75.0], [72.835701, 58.0], [73.0998, 58.0], [74.075897, 68.0], [74.989899, 431.0], [74.991302, 57.0], [75.993301, 70.0], [78.380898, 68.0], [79.956398, 128.0], [80.557701, 61.0], [82.193298, 59.0], [93.865196, 64.0], [95.951103, 530.0], [96.9589, 880.0], [97.1082, 57.0], [100.895103, 66.0], [101.0233, 84.0], [104.439499, 57.0], [113.0233, 86.0], [122.931702, 59.0], [137.366104, 70.0], [144.740005, 61.0], [151.957001, 61.0], [180.2052, 64.0], [189.521805, 59.0], [193.998901, 68.0], [208.935898, 60.0], [209.117401, 999.0], [217.412704, 238.0], [302.666595, 72.0], [323.880188, 65.0], [336.140808, 66.0], [337.012909, 70.0], [367.438385, 64.0], [394.33139, 63.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040\"\" (delta mass: 60.1892 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081048:OMICS_WCT001_mock_4d_3_Lipid_051_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:9644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343490", "EXTRACTSCAN": "21951", "SCANS": "21951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0016900000-75b8b22c2d8b1af382a3"}, "peaks": [[114.8965, 31.0], [138.910294, 16.0], [184.914505, 21.0], [188.271393, 64.0], [288.940613, 155.0], [299.058594, 102.0], [328.204102, 33.0], [349.178894, 23.0], [373.332214, 29.0], [378.342804, 24.0], [381.094788, 662.0], [382.014008, 48.0], [387.094086, 67.0], [395.166901, 26.0], [403.144592, 999.0], [416.098114, 50.0], [419.311798, 20.0], [433.339813, 37.0], [436.491913, 97.0], [445.314697, 56.0], [463.424591, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asn-Thr (delta mass: 57.0206 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_QC_04:scan:5086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343491", "EXTRACTSCAN": "21952", "SCANS": "21952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3920000000-ae9b614b5ecdb2275322"}, "peaks": [[50.5037, 23.0], [53.494301, 25.0], [67.959801, 29.0], [73.039398, 112.0], [74.023102, 254.0], [96.007797, 118.0], [98.023201, 43.0], [98.661499, 26.0], [110.0233, 61.0], [118.049698, 143.0], [127.049797, 58.0], [152.746201, 25.0], [153.0289, 29.0], [154.013107, 295.0], [170.055603, 999.0], [179.302505, 26.0], [188.0672, 123.0], [191.067093, 58.0], [221.563293, 28.0], [228.062103, 113.0], [245.088501, 132.0], [289.11499, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORADRENALINE (delta mass: 86.9334 Da; putative annotation: N/A; putative formula: C27H42N8O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343492", "EXTRACTSCAN": "21953", "SCANS": "21953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1900000000-b6329665f80bba7fb699"}, "peaks": [[50.700001, 13.0], [59.012199, 12.0], [60.068901, 11.0], [65.921204, 14.0], [73.6166, 16.0], [78.979301, 13.0], [79.955704, 158.0], [80.9636, 92.0], [81.951897, 16.0], [93.032997, 18.0], [93.838898, 12.0], [96.958603, 32.0], [103.020798, 37.0], [107.036301, 138.0], [108.044502, 25.0], [110.206703, 14.0], [119.049004, 27.0], [121.028099, 43.0], [123.0438, 183.0], [124.005699, 23.0], [133.029907, 21.0], [134.059494, 72.0], [135.0439, 22.0], [143.117599, 14.0], [150.042099, 20.0], [150.044601, 14.0], [150.054703, 999.0], [151.025101, 29.0], [151.058105, 97.0], [153.054306, 122.0], [159.011093, 25.0], [160.039001, 21.0], [162.019196, 50.0], [163.039093, 21.0], [166.050003, 31.0], [168.029694, 22.0], [170.020096, 15.0], [176.034607, 16.0], [178.049805, 500.0], [179.052994, 42.0], [181.049393, 77.0], [182.026993, 216.0], [183.030304, 25.0], [192.837708, 16.0], [199.006607, 33.0], [230.012695, 92.0], [232.029404, 16.0], [233.012695, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 98.0834 Da; putative annotation: N/A; putative formula: C5H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_B_Sept_m3:scan:144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343493", "EXTRACTSCAN": "21954", "SCANS": "21954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ts-8940000000-e9236cd635d3fe340fc4"}, "peaks": [[59.008801, 45.0], [60.987801, 29.0], [68.989998, 77.0], [70.041, 29.0], [71.008301, 48.0], [73.035797, 15.0], [74.0196, 15.0], [75.004204, 14.0], [78.954803, 698.0], [79.953102, 130.0], [80.961502, 67.0], [88.037697, 58.0], [88.985298, 125.0], [89.021599, 424.0], [92.0233, 31.0], [96.959396, 182.0], [96.968697, 791.0], [98.954903, 26.0], [98.973, 14.0], [108.0196, 39.0], [110.984299, 59.0], [111.008202, 15.0], [112.984703, 103.0], [113.034698, 24.0], [115.002998, 71.0], [124.0065, 920.0], [127.0504, 22.0], [128.0345, 90.0], [129.1026, 14.0], [130.049896, 37.0], [131.081894, 15.0], [133.013901, 14.0], [135.030502, 999.0], [136.034393, 51.0], [138.979202, 26.0], [145.061203, 13.0], [146.045197, 43.0], [150.041397, 24.0], [151.025497, 271.0], [167.020004, 51.0], [237.088806, 29.0], [258.146515, 47.0], [259.0224, 253.0], [259.940491, 62.0], [260.026398, 33.0], [267.073486, 777.0], [268.075897, 92.0], [273.038513, 38.0], [283.067291, 54.0], [357.080688, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 116.0262 Da; putative annotation: N/A; putative formula: C8H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run285:scan:1447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343494", "EXTRACTSCAN": "21955", "SCANS": "21955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ss-0921100000-5b9a6c9fbb72321540b1"}, "peaks": [[71.013802, 74.0], [73.029404, 26.0], [85.029503, 71.0], [85.065903, 43.0], [87.045097, 30.0], [89.024399, 67.0], [101.024399, 81.0], [109.029602, 20.0], [113.024399, 52.0], [115.003899, 18.0], [115.0401, 67.0], [117.034698, 39.0], [119.035004, 28.0], [119.050301, 85.0], [131.071396, 478.0], [133.014297, 30.0], [133.029602, 241.0], [133.050705, 213.0], [134.037399, 32.0], [135.045197, 572.0], [145.029602, 297.0], [149.060806, 58.0], [161.024506, 999.0], [161.032196, 22.0], [161.036407, 19.0], [161.060898, 60.0], [163.0401, 96.0], [177.055801, 167.0], [179.035004, 539.0], [202.078796, 186.0], [202.095993, 46.0], [202.100693, 27.0], [205.050598, 49.0], [221.045593, 115.0], [235.061295, 60.0], [251.056198, 161.0], [265.071899, 98.0], [281.066803, 297.0], [295.103607, 340.0], [307.082794, 22.0], [323.077209, 31.0], [325.092987, 59.0], [341.088013, 445.0], [367.103912, 37.0], [379.103607, 23.0], [397.114288, 125.0], [411.187286, 55.0], [439.124695, 52.0], [457.107086, 20.0], [457.135406, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 349.1524 Da; putative annotation: N/A; putative formula: C18H23NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_A8:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343495", "EXTRACTSCAN": "21956", "SCANS": "21956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-9700200000-2ed5d294c85ac78da9bf"}, "peaks": [[51.103199, 281.0], [58.333, 297.0], [59.013199, 748.0], [60.461102, 302.0], [61.205399, 346.0], [69.101997, 363.0], [71.013397, 585.0], [77.286201, 336.0], [89.0243, 490.0], [101.024002, 464.0], [102.623001, 373.0], [113.024902, 456.0], [153.016296, 359.0], [163.052994, 404.0], [179.071594, 999.0], [425.183807, 557.0], [493.838898, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(4-Fluorophenyl)-1H-indole (delta mass: 136.0389 Da; putative annotation: N/A; putative formula: C5H4N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_pool_2:scan:4828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343496", "EXTRACTSCAN": "21957", "SCANS": "21957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0930000000-4926bb542e37af83d261"}, "peaks": [[61.9874, 45.0], [71.012802, 44.0], [80.581902, 11.0], [92.157303, 11.0], [99.181503, 10.0], [101.023102, 71.0], [111.998703, 11.0], [112.984299, 52.0], [113.092903, 11.0], [116.062698, 10.0], [116.070503, 999.0], [117.073898, 31.0], [119.2789, 11.0], [158.081299, 28.0], [184.058105, 73.0], [188.091797, 211.0], [192.062897, 29.0], [196.058304, 32.0], [200.092194, 12.0], [210.057007, 12.0], [210.073898, 491.0], [210.096893, 15.0], [211.076599, 17.0], [222.0737, 65.0], [254.061905, 14.0], [270.094513, 25.0], [278.12381, 15.0], [280.760986, 12.0], [306.981293, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 341.1837 Da; putative annotation: N/A; putative formula: C17H27NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C8:scan:1134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343497", "EXTRACTSCAN": "21958", "SCANS": "21958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9720400000-1b2d1924f31e155b2bca"}, "peaks": [[52.209999, 259.0], [52.964199, 256.0], [59.013302, 429.0], [71.013397, 629.0], [89.024399, 999.0], [95.795898, 243.0], [101.024696, 456.0], [112.283302, 259.0], [117.190102, 240.0], [131.035797, 444.0], [179.056793, 489.0], [191.056198, 324.0], [201.027893, 272.0], [208.027802, 285.0], [257.974792, 308.0], [407.337189, 293.0], [437.087494, 295.0], [454.952911, 361.0], [485.878296, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-METHYLTYRAMINE (delta mass: 131.1558 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MERSRFP_12HRS_B_LIPID_107_NEG_19Apr16_Legolas_HSS-T3_A925:scan:3445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343498", "EXTRACTSCAN": "21959", "SCANS": "21959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0190000000-4a9554a65bef8fa42da1"}, "peaks": [[150.098907, 280.0], [165.341095, 138.0], [221.153397, 225.0], [237.174698, 999.0], [238.202606, 191.0], [239.179901, 85.0], [254.097595, 369.0], [263.286591, 529.0], [281.39209, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343499", "EXTRACTSCAN": "21960", "SCANS": "21960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-4920000000-162ebc723354b84fabf9"}, "peaks": [[59.0131, 136.0], [67.3265, 108.0], [69.034203, 163.0], [69.7136, 102.0], [71.013298, 156.0], [73.028999, 265.0], [75.977303, 113.0], [77.523201, 112.0], [82.332397, 100.0], [84.362701, 106.0], [85.029198, 154.0], [90.377296, 108.0], [98.245102, 128.0], [101.024399, 354.0], [109.028999, 124.0], [123.009003, 356.0], [125.024101, 218.0], [141.019104, 529.0], [153.019806, 168.0], [169.014496, 250.0], [171.029907, 999.0], [183.0298, 248.0], [194.376694, 133.0], [201.040207, 637.0], [217.190094, 118.0], [244.750397, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 40.0321 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S2_W1:scan:1955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343500", "EXTRACTSCAN": "21961", "SCANS": "21961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rj-9610000000-458e8bdaae48a241f492"}, "peaks": [[55.019901, 152.0], [57.034199, 221.0], [59.014301, 180.0], [73.029297, 250.0], [85.030502, 999.0], [87.008102, 55.0], [87.048698, 164.0], [99.010803, 175.0], [99.044197, 350.0], [111.007698, 555.0], [113.025597, 436.0], [115.044601, 63.0], [117.022903, 63.0], [125.025299, 557.0], [137.037399, 137.0], [215.045105, 86.0], [215.056396, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 144.0421 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343501", "EXTRACTSCAN": "21962", "SCANS": "21962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-44f9f41a5139e212f503"}, "peaks": [[52.391602, 87.0], [59.0131, 163.0], [61.477798, 85.0], [65.398598, 80.0], [69.033997, 138.0], [70.242401, 78.0], [71.013298, 91.0], [73.028999, 176.0], [74.330498, 87.0], [85.029099, 384.0], [87.0084, 999.0], [89.024002, 129.0], [89.1259, 91.0], [91.049301, 82.0], [93.431297, 82.0], [96.9692, 100.0], [97.029297, 211.0], [103.039902, 174.0], [113.024696, 137.0], [115.003601, 107.0], [123.138298, 91.0], [132.9263, 93.0], [138.074295, 91.0], [146.961105, 219.0], [157.014008, 105.0], [159.029999, 211.0], [173.045593, 282.0], [174.955994, 305.0], [175.024796, 504.0], [191.056, 197.0], [217.035706, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 800.4569 Da; putative annotation: N/A; putative formula: C42H64N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "961.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343502", "EXTRACTSCAN": "21963", "SCANS": "21963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5902000500-4695bf6a70dcb1cb86f9"}, "peaks": [[71.012901, 356.0], [74.597397, 103.0], [85.028503, 162.0], [89.0233, 416.0], [101.0233, 535.0], [113.023499, 310.0], [119.035004, 164.0], [130.508408, 107.0], [148.5802, 119.0], [161.045105, 238.0], [179.054901, 171.0], [247.694595, 111.0], [303.134888, 243.0], [303.174194, 248.0], [753.44342, 999.0], [915.504211, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 575.6508 Da; putative annotation: N/A; putative formula: C39H81N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "834.673000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_2_NEG_C18:scan:13711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343503", "EXTRACTSCAN": "21964", "SCANS": "21964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-2290000000-009df6f0c3659b34589c"}, "peaks": [[58.1021, 49.0], [75.052696, 47.0], [78.958801, 758.0], [96.969498, 127.0], [100.878098, 45.0], [114.938797, 49.0], [152.995605, 354.0], [165.2659, 53.0], [168.043106, 199.0], [178.280899, 129.0], [184.177597, 46.0], [187.242294, 50.0], [194.465302, 53.0], [223.001602, 184.0], [239.949905, 54.0], [241.012299, 799.0], [242.015106, 133.0], [255.2332, 999.0], [256.236908, 493.0], [259.021606, 64.0], [279.233612, 852.0], [280.237091, 615.0], [391.227814, 122.0], [392.230591, 76.0], [423.767395, 57.0], [553.279602, 57.0], [554.286194, 73.0], [774.65509, 58.0], [834.527527, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 114.0622 Da; putative annotation: N/A; putative formula: C5H10N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:5391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343504", "EXTRACTSCAN": "21965", "SCANS": "21965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0930000000-8998343fe5e260d1f4ec"}, "peaks": [[88.0355, 124.0], [108.015503, 39.0], [114.061302, 61.0], [128.036301, 43.0], [130.087997, 603.0], [154.122101, 71.0], [157.130096, 178.0], [167.045105, 999.0], [175.078995, 50.0], [195.069504, 79.0], [197.126495, 53.0], [211.142197, 179.0], [214.108795, 83.0], [237.121796, 58.0], [281.116913, 286.0], [299.051392, 66.0], [299.151489, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-, (2R,3S)- (delta mass: 254.1522 Da; putative annotation: N/A; putative formula: C14H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:62:scan:3918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343505", "EXTRACTSCAN": "21966", "SCANS": "21966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-3c5e387c42e32cca37f2"}, "peaks": [[98.025597, 16.0], [209.153793, 999.0], [253.144897, 368.0], [352.191406, 41.0], [408.218414, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULOSE (delta mass: 331.0912 Da; putative annotation: N/A; putative formula: C14H21NO4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343506", "EXTRACTSCAN": "21967", "SCANS": "21967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r03-9501230000-63db44cf5b70ac8a9bec"}, "peaks": [[54.907299, 208.0], [59.0126, 999.0], [59.757401, 199.0], [60.342701, 177.0], [71.012604, 482.0], [74.284103, 191.0], [77.271797, 192.0], [81.737503, 223.0], [89.023003, 203.0], [101.022797, 295.0], [154.049896, 350.0], [159.0289, 240.0], [192.065399, 427.0], [192.315201, 228.0], [195.3591, 180.0], [195.4655, 188.0], [330.081787, 275.0], [349.873596, 204.0], [423.133514, 215.0], [423.792389, 210.0], [434.128387, 277.0], [502.782898, 221.0], [510.14679, 808.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 190.0451 Da; putative annotation: N/A; putative formula: C3H6N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2lo_neg:scan:12228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343507", "EXTRACTSCAN": "21968", "SCANS": "21968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9600000000-1c28401328575c127a99"}, "peaks": [[69.664101, 199.0], [71.012802, 735.0], [72.799797, 193.0], [89.023201, 999.0], [92.669098, 187.0], [101.0233, 493.0], [113.024002, 267.0], [119.033997, 476.0], [133.047302, 245.0], [195.220703, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 916.441 Da; putative annotation: N/A; putative formula: C66H61O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1077.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:3144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343508", "EXTRACTSCAN": "21969", "SCANS": "21969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-6920010011-c1fe5a47299f936bfaa7"}, "peaks": [[71.012299, 999.0], [72.991699, 459.0], [75.007401, 498.0], [79.812202, 386.0], [85.027901, 552.0], [101.022697, 736.0], [101.319298, 391.0], [102.973701, 383.0], [113.022903, 703.0], [119.748596, 365.0], [121.616997, 360.0], [139.058899, 401.0], [143.033401, 517.0], [172.242294, 389.0], [234.574203, 467.0], [256.648987, 456.0], [260.387299, 411.0], [540.27887, 418.0], [585.954712, 501.0], [863.268921, 474.0], [931.291077, 461.0], [952.700684, 473.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 444.1626 Da; putative annotation: N/A; putative formula: C33H20N2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:3333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343509", "EXTRACTSCAN": "21970", "SCANS": "21970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-3934320000-21eaf00a60cb2c0cb844"}, "peaks": [[69.033798, 38.0], [74.810898, 30.0], [81.034103, 240.0], [83.013603, 79.0], [93.034203, 60.0], [95.013397, 41.0], [95.050003, 231.0], [97.029503, 93.0], [99.045197, 149.0], [111.044998, 39.0], [119.050301, 47.0], [121.029297, 39.0], [123.044998, 175.0], [125.0243, 480.0], [135.0448, 72.0], [137.024796, 139.0], [138.0327, 37.0], [139.040207, 57.0], [149.024704, 46.0], [150.031693, 42.0], [150.335007, 30.0], [157.2556, 31.0], [164.048294, 60.0], [165.0186, 43.0], [166.027496, 130.0], [167.034897, 705.0], [177.092499, 38.0], [179.034607, 62.0], [179.071793, 49.0], [180.043106, 49.0], [188.048294, 50.0], [197.045807, 61.0], [201.091705, 83.0], [203.071198, 122.0], [242.095093, 45.0], [243.102295, 166.0], [245.081696, 47.0], [257.118286, 177.0], [285.1138, 53.0], [287.092712, 233.0], [299.093414, 151.0], [329.102692, 960.0], [341.102814, 33.0], [359.11319, 269.0], [491.155487, 999.0], [521.166016, 447.0], [533.16217, 49.0], [563.175598, 38.0], [593.193115, 52.0], [611.196716, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Leu (delta mass: 113.0846 Da; putative annotation: 6-Aminocaproic acid; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:29:scan:2229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343510", "EXTRACTSCAN": "21971", "SCANS": "21971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0911000000-d27c657a44003ff7eebd"}, "peaks": [[71.023903, 24.0], [82.065201, 19.0], [88.0392, 15.0], [130.086502, 999.0], [141.102295, 12.0], [146.060196, 12.0], [163.086899, 11.0], [167.082001, 223.0], [197.166199, 27.0], [199.181305, 122.0], [216.138794, 14.0], [225.160202, 13.0], [242.118301, 11.0], [243.170807, 23.0], [254.187195, 62.0], [259.145508, 72.0], [329.224091, 44.0], [346.250488, 35.0], [390.240906, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 176.0455 Da; putative annotation: Methyl caffeate CollisionEnergy:205060; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343511", "EXTRACTSCAN": "21972", "SCANS": "21972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-3900000000-bf6c28081d7bd80300d3"}, "peaks": [[59.012501, 164.0], [60.704399, 77.0], [71.012299, 372.0], [85.027802, 92.0], [87.006897, 88.0], [88.533997, 82.0], [89.023102, 487.0], [90.246597, 98.0], [91.798599, 343.0], [96.065399, 82.0], [101.023003, 359.0], [102.253799, 87.0], [103.895103, 82.0], [112.111801, 80.0], [113.022797, 362.0], [119.0336, 163.0], [125.0233, 142.0], [133.027893, 91.0], [134.035904, 149.0], [135.044006, 290.0], [146.369003, 78.0], [160.015305, 125.0], [161.0233, 999.0], [161.044205, 107.0], [175.038696, 412.0], [179.033997, 205.0], [179.055695, 128.0], [193.0495, 575.0], [221.065598, 185.0], [538.39679, 81.0], [567.128601, 83.0], [596.729797, 82.0], [736.940918, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 78.0722 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343512", "EXTRACTSCAN": "21973", "SCANS": "21973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5933000000-58f7bb28a00b261f3f34"}, "peaks": [[59.0145, 522.0], [71.014297, 666.0], [79.959702, 89.0], [85.010803, 214.0], [85.027199, 61.0], [89.024002, 532.0], [99.083603, 99.0], [101.024498, 33.0], [113.025497, 212.0], [113.0383, 194.0], [115.0214, 445.0], [125.028297, 185.0], [136.051605, 116.0], [139.037201, 78.0], [143.001694, 40.0], [143.076904, 159.0], [156.994705, 395.0], [157.030807, 748.0], [157.046295, 208.0], [174.994293, 197.0], [175.041199, 483.0], [187.044693, 431.0], [217.051697, 147.0], [229.005005, 201.0], [247.065308, 999.0], [307.058685, 523.0], [307.085297, 843.0], [307.136993, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANDELATE (delta mass: 164.0674 Da; putative annotation: N/A; putative formula: C3H4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S2_W1:scan:1510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343513", "EXTRACTSCAN": "21974", "SCANS": "21974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-2920000000-6f8ae641a7edaca873d9"}, "peaks": [[59.013699, 156.0], [59.023998, 114.0], [89.025398, 70.0], [97.008598, 73.0], [107.050301, 841.0], [151.041107, 999.0], [233.104797, 169.0], [255.235596, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 68.0172 Da; putative annotation: N/A; putative formula: C4H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_11:scan:708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343514", "EXTRACTSCAN": "21975", "SCANS": "21975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8948400000-6b5ec2cc6f7ef8220fc7"}, "peaks": [[59.012798, 317.0], [65.779503, 105.0], [69.650299, 100.0], [71.012802, 294.0], [72.992104, 177.0], [73.028503, 185.0], [81.033203, 98.0], [85.028503, 277.0], [87.007599, 321.0], [87.044098, 104.0], [97.028297, 132.0], [99.007599, 187.0], [99.044403, 117.0], [101.023003, 199.0], [103.167, 109.0], [109.028801, 169.0], [110.974899, 134.0], [111.008102, 143.0], [111.044296, 172.0], [112.039001, 149.0], [113.023201, 288.0], [124.040001, 132.0], [129.018906, 125.0], [137.059998, 118.0], [151.038498, 116.0], [152.034897, 121.0], [154.049805, 102.0], [171.080597, 138.0], [173.096405, 132.0], [175.075897, 123.0], [207.0513, 139.0], [215.1073, 138.0], [215.143997, 126.0], [225.648499, 192.0], [225.671204, 97.0], [241.123398, 188.0], [245.084503, 108.0], [289.11911, 147.0], [303.091095, 104.0], [303.131989, 160.0], [321.098907, 208.0], [321.138489, 204.0], [333.105103, 102.0], [347.11731, 262.0], [365.082397, 203.0], [365.129089, 718.0], [373.152496, 148.0], [391.113586, 124.0], [409.111511, 999.0], [409.161896, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 114.0256 Da; putative annotation: N/A; putative formula: C4H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343515", "EXTRACTSCAN": "21976", "SCANS": "21976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-5933000000-153105112544f8d6dee8"}, "peaks": [[59.013699, 110.0], [69.034599, 40.0], [71.013901, 159.0], [72.993103, 51.0], [73.029602, 98.0], [78.959198, 72.0], [80.965103, 91.0], [83.013901, 43.0], [85.029602, 176.0], [86.024803, 159.0], [87.008904, 256.0], [89.024399, 58.0], [96.960197, 141.0], [96.969704, 46.0], [97.029503, 47.0], [98.024803, 207.0], [99.008797, 52.0], [99.045197, 49.0], [100.040398, 46.0], [101.024399, 107.0], [111.008698, 61.0], [111.045097, 46.0], [112.040497, 52.0], [113.024399, 143.0], [115.0401, 39.0], [124.040703, 38.0], [125.024498, 57.0], [128.0354, 338.0], [129.019608, 101.0], [129.055893, 41.0], [131.035004, 44.0], [143.035202, 104.0], [149.072205, 244.0], [150.056107, 46.0], [161.045593, 68.0], [167.082901, 451.0], [176.108093, 52.0], [193.062103, 999.0], [211.072601, 385.0], [216.075806, 133.0], [219.114197, 84.0], [243.098999, 73.0], [257.060211, 126.0], [263.103912, 218.0], [263.139587, 47.0], [275.071198, 93.0], [307.065002, 93.0], [307.096893, 935.0], [307.130493, 69.0], [307.139099, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 275.1366 Da; putative annotation: N/A; putative formula: C12H21NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A4:scan:770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343516", "EXTRACTSCAN": "21977", "SCANS": "21977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-5951000000-59fb1fdec5ffa92a1139"}, "peaks": [[50.956501, 59.0], [51.110401, 60.0], [53.2327, 75.0], [53.341801, 82.0], [55.967098, 76.0], [58.397202, 72.0], [59.013199, 119.0], [61.836601, 66.0], [65.590698, 65.0], [66.590401, 74.0], [68.842102, 69.0], [71.013298, 165.0], [94.893402, 72.0], [101.024597, 158.0], [113.024597, 87.0], [116.0411, 77.0], [118.7509, 82.0], [119.885902, 75.0], [125.097397, 112.0], [131.034805, 435.0], [147.497894, 84.0], [152.4702, 81.0], [161.046295, 174.0], [169.087097, 179.0], [170.4422, 90.0], [187.098007, 157.0], [188.101303, 82.0], [216.153397, 83.0], [220.109604, 93.0], [249.134598, 999.0], [344.011993, 112.0], [354.986298, 91.0], [381.179199, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 378.1671 Da; putative annotation: N/A; putative formula: C14H27N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343517", "EXTRACTSCAN": "21978", "SCANS": "21978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-6930200000-2199a1ad56c6c9d39504"}, "peaks": [[51.292999, 84.0], [59.012901, 332.0], [68.855598, 70.0], [71.012604, 566.0], [73.028198, 92.0], [85.028397, 304.0], [87.007401, 123.0], [89.023399, 321.0], [101.023399, 222.0], [103.266197, 73.0], [113.0233, 999.0], [128.033798, 356.0], [131.034103, 433.0], [145.061401, 128.0], [149.045593, 118.0], [155.558502, 78.0], [173.045502, 75.0], [185.056107, 87.0], [191.054993, 173.0], [203.056793, 113.0], [224.103607, 370.0], [245.065903, 120.0], [261.388885, 67.0], [263.078491, 282.0], [395.119293, 126.0], [408.939911, 82.0], [449.184814, 77.0], [467.189087, 335.0], [497.202087, 296.0], [527.162476, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 226.1184 Da; putative annotation: N/A; putative formula: C16H18O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-MS-10-Neg_01_5824:scan:2103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343518", "EXTRACTSCAN": "21979", "SCANS": "21979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0509000000-f98fa64361b6e09cb37b"}, "peaks": [[101.022903, 677.0], [103.039803, 475.0], [113.026001, 322.0], [120.054703, 330.0], [155.096497, 218.0], [170.611404, 387.0], [195.065796, 371.0], [301.965912, 443.0], [307.832214, 193.0], [317.159698, 338.0], [329.852203, 258.0], [334.972198, 322.0], [335.171692, 508.0], [337.180603, 330.0], [359.176788, 226.0], [359.672791, 226.0], [360.417786, 185.0], [377.183685, 999.0], [377.446686, 185.0], [377.972107, 177.0], [378.189209, 338.0], [421.178589, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:3584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343519", "EXTRACTSCAN": "21980", "SCANS": "21980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-4910000000-e266b26dc7d09fe74b32"}, "peaks": [[65.039597, 129.0], [67.018799, 180.0], [67.959198, 56.0], [76.079498, 56.0], [81.0345, 273.0], [85.0298, 61.0], [93.034599, 831.0], [95.013702, 213.0], [108.021896, 99.0], [109.029404, 591.0], [123.045303, 999.0], [125.024498, 87.0], [137.024094, 168.0], [138.032501, 210.0], [167.034805, 385.0], [182.547501, 65.0], [188.478699, 61.0], [189.0168, 348.0], [191.032593, 425.0], [198.906296, 71.0], [207.028503, 95.0], [235.023697, 80.0], [235.060303, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 192.0793 Da; putative annotation: N/A; putative formula: C12H8N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_071:scan:1513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343520", "EXTRACTSCAN": "21981", "SCANS": "21981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pk9-5910000000-a27b29ee99de48c75c34"}, "peaks": [[57.033501, 562.0], [59.012699, 999.0], [69.033501, 305.0], [72.991898, 904.0], [73.028198, 334.0], [75.007797, 262.0], [83.048897, 261.0], [85.028198, 352.0], [87.007301, 633.0], [95.048401, 269.0], [96.0439, 211.0], [97.027901, 397.0], [97.064102, 273.0], [99.007401, 385.0], [99.0439, 301.0], [101.0233, 505.0], [107.048302, 273.0], [109.063904, 388.0], [110.022598, 252.0], [111.043297, 390.0], [112.038498, 264.0], [113.021698, 389.0], [113.058197, 210.0], [121.064499, 436.0], [123.0439, 310.0], [125.059799, 319.0], [133.064102, 246.0], [135.0784, 396.0], [138.055496, 216.0], [139.039505, 198.0], [139.074402, 241.0], [145.012299, 484.0], [147.0793, 234.0], [149.058197, 349.0], [149.094696, 389.0], [151.075607, 415.0], [161.093994, 270.0], [163.075806, 305.0], [165.054703, 243.0], [173.327393, 201.0], [175.074097, 393.0], [175.110703, 941.0], [177.090607, 330.0], [189.091705, 354.0], [191.068802, 282.0], [192.199997, 211.0], [193.122894, 335.0], [201.089798, 485.0], [219.101501, 509.0], [263.088989, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 207.1721 Da; putative annotation: N/A; putative formula: C12H21N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_08_Algae_11:scan:4191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343521", "EXTRACTSCAN": "21982", "SCANS": "21982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-3598000000-3aa766a83f7c2dc72e7b"}, "peaks": [[59.013699, 205.0], [73.377296, 80.0], [85.935501, 88.0], [91.040001, 139.0], [98.598503, 101.0], [105.037697, 84.0], [132.135498, 82.0], [140.6306, 83.0], [147.168793, 75.0], [150.247803, 82.0], [156.162399, 81.0], [169.952805, 82.0], [170.949402, 89.0], [173.470795, 154.0], [183.101898, 94.0], [202.078796, 999.0], [221.131104, 93.0], [267.583008, 81.0], [270.657715, 93.0], [271.206512, 120.0], [315.196686, 94.0], [317.211609, 121.0], [319.217804, 264.0], [336.225586, 153.0], [337.228912, 565.0], [346.144592, 92.0], [365.231903, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 167.0574 Da; putative annotation: N/A; putative formula: C8H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_G1-G12_NEG:scan:394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343522", "EXTRACTSCAN": "21983", "SCANS": "21983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hta-2932000000-4404da2f5a413e7dfcab"}, "peaks": [[59.901402, 33.0], [83.013702, 107.0], [85.029404, 53.0], [87.008797, 51.0], [89.024399, 212.0], [92.715103, 29.0], [93.162003, 31.0], [96.969597, 42.0], [97.028999, 622.0], [101.023903, 960.0], [113.023804, 412.0], [113.195702, 30.0], [115.039597, 82.0], [119.035202, 169.0], [125.024498, 112.0], [131.034805, 67.0], [143.035095, 121.0], [148.132996, 33.0], [161.0448, 315.0], [166.050201, 934.0], [167.054306, 36.0], [170.218094, 34.0], [171.946793, 158.0], [173.522202, 191.0], [179.056198, 74.0], [205.705002, 34.0], [221.065994, 999.0], [222.070908, 59.0], [225.957794, 56.0], [249.936401, 31.0], [274.986389, 119.0], [277.003296, 43.0], [292.997711, 56.0], [310.608002, 33.0], [314.933502, 38.0], [320.992706, 51.0], [333.998108, 481.0], [335.006195, 121.0], [378.984894, 33.0], [394.021301, 107.0], [396.038513, 190.0], [397.03891, 36.0], [411.500214, 35.0], [440.026611, 44.0], [445.821594, 39.0], [447.07489, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 97.9726 Da; putative annotation: N/A; putative formula: C4H3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002517:Neg_c_Ac10_2_TP6i:scan:4688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343523", "EXTRACTSCAN": "21984", "SCANS": "21984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1390000000-576bbdf49005f784ed7e"}, "peaks": [[67.029999, 25.0], [76.161201, 11.0], [78.959, 64.0], [83.769699, 11.0], [92.667099, 11.0], [95.0252, 11.0], [96.969498, 96.0], [97.040497, 14.0], [112.087799, 22.0], [125.035301, 82.0], [131.082397, 82.0], [142.061798, 266.0], [156.078796, 15.0], [196.1091, 11.0], [211.1203, 18.0], [239.114807, 286.0], [240.241592, 11.0], [257.125397, 999.0], [305.975494, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 302.2615 Da; putative annotation: N/A; putative formula: C21H34O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-01:scan:1657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343524", "EXTRACTSCAN": "21985", "SCANS": "21985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7620900000-182e1b11ed2ee335e6d3"}, "peaks": [[57.033901, 122.0], [59.013302, 244.0], [69.034203, 43.0], [71.013496, 200.0], [71.049797, 72.0], [73.029099, 98.0], [81.034103, 45.0], [83.050102, 123.0], [87.044998, 53.0], [89.0243, 265.0], [91.912201, 70.0], [95.050102, 58.0], [96.960098, 157.0], [97.029503, 100.0], [97.065804, 95.0], [99.045197, 44.0], [101.060898, 63.0], [107.0504, 174.0], [109.066299, 44.0], [112.985802, 67.0], [115.0401, 181.0], [125.060997, 41.0], [129.092194, 97.0], [136.040497, 41.0], [138.056198, 55.0], [144.042999, 65.0], [145.050797, 223.0], [149.133698, 61.0], [165.128998, 42.0], [171.102798, 69.0], [193.159897, 71.0], [199.109299, 203.0], [209.129593, 43.0], [245.191696, 97.0], [251.140503, 207.0], [255.161407, 49.0], [263.140686, 127.0], [264.144714, 43.0], [277.217804, 70.0], [308.139099, 47.0], [313.239288, 77.0], [401.281494, 202.0], [402.285095, 83.0], [403.285004, 75.0], [405.301788, 43.0], [421.296814, 243.0], [423.31189, 155.0], [465.286407, 277.0], [465.322601, 999.0], [465.355713, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 46.0049 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343525", "EXTRACTSCAN": "21986", "SCANS": "21986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053j-2900000000-ff723afd5b15566ce9d8"}, "peaks": [[71.012199, 34.0], [72.991501, 106.0], [74.121902, 26.0], [75.948898, 29.0], [78.957603, 80.0], [81.033096, 125.0], [83.012299, 77.0], [83.048599, 105.0], [85.027901, 53.0], [93.032997, 189.0], [95.012398, 45.0], [97.028198, 95.0], [99.007103, 52.0], [108.020401, 119.0], [109.028099, 530.0], [111.007401, 111.0], [111.0438, 100.0], [113.023003, 64.0], [125.023102, 322.0], [127.002403, 151.0], [127.038498, 85.0], [137.023102, 999.0], [151.002899, 91.0], [153.018097, 316.0], [155.033493, 236.0], [163.002396, 48.0], [169.013397, 69.0], [180.9776, 61.0], [181.013306, 700.0], [198.989395, 34.0], [199.024094, 508.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 1246.4286 Da; putative annotation: N/A; putative formula: C82H66N6O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1439.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B3:scan:451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343526", "EXTRACTSCAN": "21987", "SCANS": "21987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-5900010500-bca86f6f14b2ff1acedf"}, "peaks": [[59.590199, 61.0], [71.014198, 166.0], [73.0299, 156.0], [75.599098, 57.0], [76.163803, 54.0], [85.030098, 141.0], [87.009201, 238.0], [97.030098, 92.0], [101.025002, 159.0], [103.040398, 79.0], [113.024696, 515.0], [118.779602, 64.0], [131.035706, 100.0], [161.045197, 83.0], [162.034607, 57.0], [173.046402, 181.0], [175.025497, 486.0], [337.077209, 64.0], [378.910492, 54.0], [464.161713, 55.0], [468.730011, 53.0], [557.175171, 229.0], [641.189819, 66.0], [659.203796, 85.0], [719.228882, 999.0], [748.210876, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 204.009 Da; putative annotation: N/A; putative formula: C9H5N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343527", "EXTRACTSCAN": "21988", "SCANS": "21988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9320800000-49f9b1385076fb371ea8"}, "peaks": [[54.3437, 12.0], [54.824402, 14.0], [55.0182, 18.0], [57.033798, 16.0], [57.2365, 14.0], [58.005299, 41.0], [59.013199, 170.0], [68.9077, 14.0], [69.033798, 20.0], [71.013397, 261.0], [72.992401, 32.0], [73.029099, 23.0], [77.6875, 14.0], [81.034401, 22.0], [83.013702, 26.0], [85.029099, 87.0], [87.008499, 36.0], [87.026703, 16.0], [89.0243, 115.0], [92.0672, 29.0], [95.013702, 29.0], [97.029404, 30.0], [97.561501, 16.0], [99.045197, 21.0], [101.024498, 110.0], [108.716103, 15.0], [113.024498, 132.0], [119.034698, 62.0], [125.024399, 65.0], [125.300301, 18.0], [131.016998, 48.0], [203.002106, 245.0], [299.287598, 18.0], [305.266998, 17.0], [394.4776, 18.0], [413.217987, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 190.0653 Da; putative annotation: N/A; putative formula: C10H11N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A11_Peach_Peach1:scan:34", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343528", "EXTRACTSCAN": "21989", "SCANS": "21989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7918000000-9a034890c7f809a6d071"}, "peaks": [[55.018101, 36.0], [57.0341, 24.0], [59.013302, 75.0], [61.009602, 47.0], [69.033997, 13.0], [71.013199, 117.0], [72.992699, 84.0], [73.028702, 85.0], [75.008499, 149.0], [83.013496, 16.0], [85.009499, 16.0], [85.028999, 146.0], [87.008499, 29.0], [89.0243, 25.0], [95.013397, 15.0], [97.029404, 17.0], [99.0084, 27.0], [101.024498, 53.0], [113.024696, 137.0], [115.0214, 28.0], [129.020096, 94.0], [131.035202, 80.0], [147.030807, 28.0], [157.013901, 23.0], [165.040695, 408.0], [171.047699, 23.0], [175.024307, 56.0], [181.072205, 18.0], [189.057404, 122.0], [193.034698, 51.0], [207.068497, 166.0], [265.074799, 19.0], [354.110413, 16.0], [355.104797, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-(1H-indol-3-yl)butanoic acid (delta mass: 95.0379 Da; putative annotation: N/A; putative formula: C5H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:43_b1t4_wt:scan:2212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343529", "EXTRACTSCAN": "21990", "SCANS": "21990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4920000000-a2f8db7e268c130b0bbb"}, "peaks": [[51.1534, 21.0], [54.226002, 20.0], [69.033501, 41.0], [70.6987, 27.0], [70.703796, 21.0], [79.460701, 22.0], [89.737198, 27.0], [96.044601, 427.0], [98.060204, 31.0], [98.235901, 24.0], [111.667297, 22.0], [112.039398, 94.0], [116.070602, 46.0], [130.086502, 50.0], [157.052505, 61.0], [171.068497, 57.0], [172.076202, 999.0], [186.055603, 62.0], [196.096695, 26.0], [200.071503, 358.0], [241.098206, 101.0], [304.654388, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 464.2435 Da; putative annotation: N/A; putative formula: C27H28N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343530", "EXTRACTSCAN": "21991", "SCANS": "21991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-5611905000-596dcebdc26fe69afe4a"}, "peaks": [[51.4161, 26.0], [53.0257, 55.0], [53.561001, 31.0], [59.0135, 114.0], [69.302299, 31.0], [70.192497, 40.0], [71.013702, 181.0], [73.029999, 43.0], [73.033897, 46.0], [81.051003, 34.0], [85.029297, 129.0], [87.008698, 222.0], [89.0242, 100.0], [101.0242, 56.0], [103.0401, 38.0], [113.0243, 597.0], [115.003799, 52.0], [119.035004, 56.0], [131.035004, 50.0], [131.468002, 34.0], [158.9599, 44.0], [175.024399, 280.0], [199.384903, 37.0], [203.589096, 34.0], [211.134995, 62.0], [223.521393, 37.0], [244.927704, 43.0], [247.7267, 38.0], [269.149994, 176.0], [301.182098, 66.0], [386.172607, 48.0], [387.169708, 145.0], [433.222809, 854.0], [477.212585, 991.0], [656.639587, 49.0], [657.276184, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 348.2304 Da; putative annotation: N/A; putative formula: C21H32O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343531", "EXTRACTSCAN": "21992", "SCANS": "21992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9413000000-4c023c4333185867d487"}, "peaks": [[57.033298, 149.0], [59.012901, 305.0], [68.9944, 70.0], [69.033401, 129.0], [71.012802, 231.0], [71.049202, 91.0], [72.991798, 191.0], [73.028297, 160.0], [75.007698, 91.0], [81.0336, 95.0], [83.049004, 98.0], [85.028503, 252.0], [87.002098, 73.0], [87.007698, 999.0], [87.0438, 115.0], [89.023201, 84.0], [95.012703, 93.0], [95.049004, 192.0], [97.028198, 151.0], [97.0644, 121.0], [99.007698, 539.0], [99.0439, 288.0], [101.023499, 68.0], [109.064499, 86.0], [111.007797, 79.0], [112.984299, 172.0], [113.023201, 218.0], [113.059097, 91.0], [115.038498, 76.0], [117.018204, 187.0], [125.059402, 121.0], [125.096001, 90.0], [127.075203, 79.0], [129.018402, 66.0], [141.0186, 367.0], [153.018204, 96.0], [159.029495, 81.0], [163.112106, 112.0], [195.063095, 360.0], [217.513504, 319.0], [285.221802, 230.0], [286.225189, 83.0], [317.212189, 175.0], [329.21109, 616.0], [330.21579, 145.0], [347.222687, 367.0], [348.227509, 105.0], [365.234406, 92.0], [367.251404, 250.0], [525.312683, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 238.2296 Da; putative annotation: N/A; putative formula: C16H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:16557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343532", "EXTRACTSCAN": "21993", "SCANS": "21993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4290200000-85aed064da784d4f69d5"}, "peaks": [[57.034302, 25.0], [59.013802, 48.0], [61.988201, 15.0], [70.6101, 19.0], [70.613899, 11.0], [71.013901, 65.0], [72.992897, 30.0], [75.004601, 13.0], [75.008698, 215.0], [85.029404, 42.0], [87.008301, 14.0], [89.024399, 18.0], [99.008598, 23.0], [101.0243, 20.0], [129.019104, 66.0], [147.029694, 201.0], [148.033493, 12.0], [165.040298, 15.0], [255.232803, 999.0], [256.236115, 148.0], [257.238586, 11.0], [403.220093, 18.0], [403.270905, 324.0], [403.324585, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 150.0682 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343533", "EXTRACTSCAN": "21994", "SCANS": "21994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9703000000-3e7721a447e64afe5dc7"}, "peaks": [[55.017899, 134.0], [57.0336, 231.0], [59.012901, 689.0], [69.033699, 166.0], [71.012901, 301.0], [72.991997, 534.0], [73.028503, 627.0], [75.007599, 658.0], [81.033401, 182.0], [82.028801, 201.0], [83.049103, 244.0], [85.028503, 461.0], [87.007698, 534.0], [87.044296, 266.0], [89.023804, 141.0], [97.028503, 304.0], [99.008003, 179.0], [99.044197, 248.0], [101.023598, 328.0], [109.028198, 156.0], [109.065002, 292.0], [110.011497, 144.0], [111.0439, 218.0], [113.023399, 226.0], [115.039101, 284.0], [123.044197, 249.0], [123.080399, 148.0], [125.023399, 131.0], [125.0597, 298.0], [127.038498, 191.0], [127.0756, 214.0], [135.044907, 162.0], [135.080597, 148.0], [137.059906, 169.0], [139.075897, 158.0], [141.055496, 163.0], [149.059906, 162.0], [149.097198, 137.0], [151.075195, 151.0], [153.054794, 204.0], [161.059998, 154.0], [167.070908, 217.0], [181.085205, 133.0], [225.783295, 218.0], [299.103607, 159.0], [331.120789, 172.0], [339.107697, 182.0], [339.149689, 162.0], [375.11911, 563.0], [375.172211, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 603.1234 Da; putative annotation: N/A; putative formula: C28H29NO10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC08_MSMS_400_1000_HIL_POS:scan:345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343534", "EXTRACTSCAN": "21995", "SCANS": "21995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900002000-c6c9f892298093be44cf"}, "peaks": [[77.137901, 121.0], [91.222, 123.0], [108.671402, 131.0], [119.017799, 125.0], [125.497498, 116.0], [134.061401, 235.0], [135.013306, 136.0], [146.8871, 137.0], [149.294998, 131.0], [178.0504, 999.0], [379.094788, 206.0], [627.8573, 164.0], [676.22583, 141.0], [696.052124, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CREATININE (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "148.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D103_NEG:scan:726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343535", "EXTRACTSCAN": "21996", "SCANS": "21996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5900000000-42abd256fe98074f782b"}, "peaks": [[56.570499, 169.0], [61.716202, 196.0], [70.029099, 372.0], [74.270897, 211.0], [76.976303, 182.0], [86.190399, 244.0], [103.0924, 217.0], [105.588402, 200.0], [106.010696, 220.0], [112.051003, 999.0], [120.066101, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 142.0095 Da; putative annotation: N/A; putative formula: C6H8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343536", "EXTRACTSCAN": "21997", "SCANS": "21997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9721000000-89e6a14629e290be566d"}, "peaks": [[50.835098, 241.0], [50.931, 233.0], [53.810501, 252.0], [59.012501, 797.0], [69.222504, 288.0], [72.991798, 715.0], [75.507103, 259.0], [85.028297, 602.0], [86.989799, 274.0], [87.007599, 454.0], [89.023201, 499.0], [95.572601, 265.0], [103.021004, 455.0], [113.0233, 727.0], [123.007401, 944.0], [131.015793, 587.0], [137.023102, 538.0], [159.011093, 999.0], [222.295502, 388.0], [236.708405, 302.0], [255.085999, 366.0], [267.515991, 317.0], [314.660187, 342.0], [335.045685, 736.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:1770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343537", "EXTRACTSCAN": "21998", "SCANS": "21998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059f-9530000000-bd5ffff550cca0f9699e"}, "peaks": [[50.663399, 97.0], [50.9827, 94.0], [52.976601, 98.0], [59.012402, 427.0], [63.961102, 139.0], [69.033401, 228.0], [71.012497, 121.0], [73.028, 155.0], [74.9897, 999.0], [80.963799, 102.0], [81.033203, 147.0], [82.405197, 100.0], [83.048798, 242.0], [85.028198, 173.0], [87.0075, 110.0], [89.978699, 101.0], [95.048798, 124.0], [97.028, 108.0], [97.064697, 121.0], [99.0438, 116.0], [101.022499, 113.0], [107.9739, 89.0], [109.0644, 186.0], [111.007401, 249.0], [111.080002, 161.0], [136.990204, 729.0], [151.075897, 114.0], [153.053894, 218.0], [155.070007, 162.0], [169.049194, 109.0], [177.276398, 122.0], [199.060196, 157.0], [201.039505, 168.0], [203.034897, 164.0], [246.166306, 108.0], [247.116898, 111.0], [291.107391, 799.0], [291.142303, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 87.0323 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2550:scan:3325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343538", "EXTRACTSCAN": "21999", "SCANS": "21999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4920000000-7c4c2ab3212f3d7e8624"}, "peaks": [[59.013802, 279.0], [62.965, 157.0], [73.011703, 113.0], [78.992699, 88.0], [91.021599, 252.0], [93.013, 128.0], [94.0327, 64.0], [134.033905, 306.0], [135.012695, 999.0], [136.054199, 540.0], [178.060501, 265.0], [180.044403, 89.0], [222.054703, 493.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 140.0838 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A5:scan:676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343539", "EXTRACTSCAN": "22000", "SCANS": "22000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9834000000-168854e866c8f7644b07"}, "peaks": [[51.5504, 116.0], [52.1922, 95.0], [59.013199, 920.0], [61.0797, 117.0], [64.806099, 121.0], [67.1007, 134.0], [83.013199, 131.0], [83.049797, 198.0], [85.029198, 210.0], [87.008499, 268.0], [97.029701, 147.0], [99.008698, 240.0], [101.0242, 132.0], [102.056396, 127.0], [109.682503, 118.0], [113.061501, 112.0], [125.023903, 156.0], [132.227798, 127.0], [137.096893, 198.0], [157.086807, 230.0], [167.108398, 298.0], [181.087601, 157.0], [185.118896, 476.0], [197.119003, 317.0], [201.114304, 130.0], [203.382599, 125.0], [211.098099, 253.0], [226.207001, 140.0], [229.108093, 319.0], [285.078186, 184.0], [303.145905, 999.0], [303.181396, 472.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 622.4965 Da; putative annotation: N/A; putative formula: C41H66O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.519000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_66_06:scan:6266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343540", "EXTRACTSCAN": "22001", "SCANS": "22001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kec-2292000000-5d4528d1def422402aa5"}, "peaks": [[78.923897, 21.0], [78.957397, 523.0], [79.572601, 19.0], [92.864403, 27.0], [92.926498, 165.0], [96.968201, 145.0], [113.491898, 19.0], [133.561203, 24.0], [151.106094, 22.0], [152.994995, 730.0], [222.714096, 22.0], [223.001007, 268.0], [241.011795, 999.0], [257.227386, 151.0], [259.022888, 100.0], [277.216705, 993.0], [281.248108, 825.0], [297.037903, 101.0], [301.216705, 320.0], [305.247986, 714.0], [327.5802, 24.0], [386.356415, 26.0], [410.440887, 21.0], [417.240601, 41.0], [500.409302, 25.0], [503.2388, 26.0], [521.066223, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 46.7916 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.837000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_A45M_NEG_MS2_rep3:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343541", "EXTRACTSCAN": "22002", "SCANS": "22002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-6940000000-82b78eb28b3dd80cb667"}, "peaks": [[57.034199, 70.0], [59.013699, 204.0], [61.988201, 141.0], [71.013901, 348.0], [72.993202, 125.0], [73.029602, 208.0], [73.139099, 73.0], [75.008797, 254.0], [79.957397, 110.0], [80.965302, 444.0], [83.013901, 63.0], [85.029602, 457.0], [87.008797, 143.0], [89.024498, 70.0], [93.034698, 98.0], [95.013901, 73.0], [96.960197, 186.0], [101.024498, 139.0], [103.004204, 76.0], [103.920403, 75.0], [111.008698, 62.0], [113.024597, 344.0], [118.993202, 205.0], [120.045601, 194.0], [120.082298, 88.0], [121.029701, 266.0], [127.040298, 125.0], [127.870598, 62.0], [129.019806, 67.0], [131.035202, 114.0], [137.024902, 280.0], [143.035294, 73.0], [161.045898, 259.0], [162.983093, 442.0], [163.026505, 181.0], [163.040298, 144.0], [163.052094, 58.0], [163.986801, 163.0], [164.035202, 227.0], [164.071594, 263.0], [165.020004, 149.0], [189.041702, 71.0], [206.973206, 80.0], [206.996994, 167.0], [207.031204, 218.0], [207.051697, 999.0], [207.088898, 106.0], [207.976105, 69.0], [208.027893, 306.0], [208.055206, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 76.0156 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343542", "EXTRACTSCAN": "22003", "SCANS": "22003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9630000000-e3ed6db68e7a37df5b99"}, "peaks": [[71.012398, 356.0], [72.991501, 256.0], [73.028, 256.0], [75.007202, 366.0], [80.9636, 83.0], [83.403198, 69.0], [85.028, 280.0], [87.007202, 347.0], [89.023003, 104.0], [97.028099, 123.0], [97.1091, 68.0], [99.0075, 144.0], [100.064697, 74.0], [101.023003, 219.0], [103.002296, 265.0], [113.0233, 119.0], [116.949501, 88.0], [125.023201, 161.0], [126.480103, 71.0], [127.039497, 80.0], [127.257301, 85.0], [129.017899, 134.0], [133.013504, 105.0], [148.647293, 74.0], [150.143707, 73.0], [180.649597, 111.0], [189.261703, 74.0], [237.060699, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 469.3778 Da; putative annotation: N/A; putative formula: C28H55NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-10_neg_1:scan:4301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343543", "EXTRACTSCAN": "22004", "SCANS": "22004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-9240306000-f4e60b6b49945485dc28"}, "peaks": [[59.012798, 138.0], [71.012703, 308.0], [72.991798, 95.0], [75.007797, 108.0], [79.682098, 69.0], [80.285896, 79.0], [85.028297, 310.0], [87.007797, 158.0], [89.022697, 75.0], [99.007797, 128.0], [113.023499, 378.0], [171.102493, 81.0], [218.140701, 199.0], [218.167099, 484.0], [303.155792, 143.0], [409.618195, 72.0], [468.368408, 217.0], [486.378815, 268.0], [607.269897, 86.0], [662.413025, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 625.7191 Da; putative annotation: N/A; putative formula: C24H2O-1S11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "884.742000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:12906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343544", "EXTRACTSCAN": "22005", "SCANS": "22005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8c-2192000000-0b088aa64446bddf9ca5"}, "peaks": [[59.013599, 19.0], [78.958702, 398.0], [96.969398, 88.0], [152.982498, 16.0], [152.995605, 300.0], [205.196899, 19.0], [223.001495, 159.0], [241.0121, 698.0], [255.233505, 15.0], [256.236115, 10.0], [259.022491, 77.0], [259.243713, 61.0], [265.148987, 22.0], [279.232208, 11.0], [281.249115, 48.0], [282.252991, 30.0], [283.264587, 999.0], [283.302002, 13.0], [297.03891, 66.0], [303.23349, 646.0], [304.236511, 22.0], [315.049408, 49.0], [337.313293, 13.0], [419.257904, 144.0], [437.264191, 12.0], [439.226013, 13.0], [581.311584, 78.0], [599.323914, 28.0], [601.282715, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 514.3499 Da; putative annotation: N/A; putative formula: C33H46N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343545", "EXTRACTSCAN": "22006", "SCANS": "22006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-5910100000-6dc8e33a6e13a60a9547"}, "peaks": [[53.2519, 29.0], [55.018101, 16.0], [56.366699, 14.0], [57.033901, 38.0], [58.005199, 14.0], [59.013302, 468.0], [69.034103, 50.0], [71.013397, 210.0], [72.992599, 38.0], [73.028999, 273.0], [75.008102, 11.0], [81.034203, 29.0], [83.013199, 16.0], [83.050003, 20.0], [85.029198, 211.0], [86.000603, 109.0], [87.008499, 271.0], [87.044899, 90.0], [89.0242, 84.0], [97.028999, 12.0], [99.008301, 14.0], [99.044899, 22.0], [101.0243, 106.0], [103.040001, 106.0], [109.029602, 22.0], [113.024399, 39.0], [115.040001, 182.0], [119.035004, 45.0], [127.0401, 85.0], [131.034897, 250.0], [143.034897, 311.0], [145.050705, 145.0], [163.061203, 391.0], [169.123306, 999.0], [187.133804, 31.0], [197.154602, 540.0], [205.071594, 504.0], [215.1651, 43.0], [247.082001, 92.0], [291.108795, 12.0], [367.285889, 30.0], [479.249298, 598.0], [507.280396, 300.0], [677.411621, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 74.0368 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_27b_NEG:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343546", "EXTRACTSCAN": "22007", "SCANS": "22007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-9440000000-1f6462bee47b6fcc5783"}, "peaks": [[57.033699, 106.0], [59.012798, 228.0], [69.0336, 98.0], [71.012901, 218.0], [72.3853, 66.0], [73.028397, 213.0], [75.007797, 154.0], [78.958298, 86.0], [79.9562, 87.0], [80.915497, 99.0], [80.963997, 175.0], [81.296799, 67.0], [83.0131, 78.0], [83.049599, 72.0], [85.028603, 287.0], [87.007698, 999.0], [93.331703, 75.0], [95.049004, 84.0], [96.804703, 71.0], [96.959099, 741.0], [97.028397, 111.0], [99.007896, 98.0], [101.023598, 419.0], [105.0186, 82.0], [109.0289, 103.0], [111.007599, 125.0], [111.044296, 75.0], [113.0233, 105.0], [126.904999, 120.0], [129.017899, 344.0], [137.023605, 93.0], [138.936295, 198.0], [145.013794, 172.0], [148.864105, 91.0], [184.858002, 89.0], [195.417603, 85.0], [205.071106, 102.0], [218.894806, 274.0], [221.049698, 130.0], [221.072403, 301.0], [221.094803, 107.0], [221.117004, 113.0], [236.905197, 184.0], [265.093597, 689.0], [265.144287, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 149.0524 Da; putative annotation: N/A; putative formula: C5H13NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_C6:scan:156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343547", "EXTRACTSCAN": "22008", "SCANS": "22008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-4900000000-f1a5cd40a2768664fc1e"}, "peaks": [[58.029701, 11.0], [59.013699, 314.0], [71.014, 59.0], [73.040901, 10.0], [78.959198, 79.0], [79.957497, 17.0], [80.965401, 77.0], [83.014099, 33.0], [89.024597, 155.0], [92.928101, 71.0], [94.925201, 42.0], [96.960098, 19.0], [96.969704, 62.0], [100.040497, 272.0], [101.024597, 247.0], [102.056702, 13.0], [112.937103, 11.0], [113.036102, 15.0], [119.035103, 253.0], [122.024902, 17.0], [124.007698, 45.0], [131.083298, 13.0], [142.050507, 11.0], [145.099106, 15.0], [148.044098, 999.0], [151.026001, 14.0], [164.945099, 17.0], [175.011597, 14.0], [185.023102, 11.0], [369.053497, 10.0], [369.128113, 81.0], [369.229004, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 167.9768 Da; putative annotation: N/A; putative formula: N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343548", "EXTRACTSCAN": "22009", "SCANS": "22009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-4490000000-cf34cbad43f2bee6ea23"}, "peaks": [[56.939098, 47.0], [59.013599, 225.0], [59.895599, 48.0], [67.814301, 53.0], [70.445198, 114.0], [71.013901, 123.0], [73.029404, 81.0], [76.383102, 50.0], [80.965202, 94.0], [83.177597, 49.0], [86.994003, 60.0], [89.024597, 83.0], [96.959999, 65.0], [102.9888, 231.0], [120.9758, 53.0], [124.007599, 51.0], [129.004501, 87.0], [144.802002, 58.0], [156.999405, 225.0], [175.011398, 85.0], [180.985001, 60.0], [181.070496, 68.0], [183.951004, 61.0], [184.979797, 258.0], [203.0056, 105.0], [212.973694, 488.0], [240.969299, 999.0], [241.006104, 97.0], [242.987305, 53.0], [247.033401, 79.0], [259.014313, 110.0], [263.602509, 48.0], [269.000488, 223.0], [270.977692, 84.0], [287.390991, 53.0], [349.475403, 54.0], [361.046509, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 228.0653 Da; putative annotation: N/A; putative formula: C11H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.40.HWS3_neg:scan:3090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343549", "EXTRACTSCAN": "22010", "SCANS": "22010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0119000000-03bc471eecb0e332bdf1"}, "peaks": [[89.023598, 40.0], [101.024101, 12.0], [113.024902, 13.0], [119.035004, 51.0], [143.035507, 11.0], [161.045898, 42.0], [165.055298, 19.0], [167.070908, 29.0], [177.039307, 11.0], [179.056, 217.0], [180.059097, 11.0], [256.112305, 22.0], [267.065887, 14.0], [283.097504, 12.0], [284.105499, 55.0], [285.106812, 11.0], [295.098114, 32.0], [296.105499, 107.0], [297.1091, 43.0], [298.11261, 11.0], [311.09201, 42.0], [312.100006, 527.0], [313.10379, 119.0], [314.116089, 34.0], [315.12381, 17.0], [327.123993, 999.0], [328.127106, 247.0], [329.138885, 106.0], [330.141296, 14.0], [377.160889, 404.0], [378.165192, 97.0], [379.167297, 11.0], [477.176697, 36.0], [478.178101, 11.0], [507.187195, 34.0], [508.18811, 14.0], [509.201508, 28.0], [510.207001, 11.0], [555.208679, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybiphenyl (delta mass: 44.1204 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_MOCK_36HRS_C_LIPID_027_NEG_24Jun16_Legolas_HSS-T3_A925:scan:1104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343550", "EXTRACTSCAN": "22011", "SCANS": "22011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0900000000-26603f884d88dba10b18"}, "peaks": [[111.141098, 204.0], [153.686203, 268.0], [169.057907, 999.0], [186.173492, 144.0], [195.128006, 773.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 144.0425 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:6610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343551", "EXTRACTSCAN": "22012", "SCANS": "22012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024u-4932300000-e0fdff4dfc6ed504ef6f"}, "peaks": [[59.014198, 250.0], [61.985199, 250.0], [71.008598, 500.0], [73.024101, 500.0], [87.006699, 250.0], [89.0214, 999.0], [97.022301, 214.0], [101.021896, 749.0], [113.0252, 250.0], [115.037697, 214.0], [119.033203, 250.0], [121.941101, 214.0], [126.897797, 214.0], [129.013794, 214.0], [141.013504, 500.0], [143.035095, 500.0], [157.065506, 214.0], [161.044601, 749.0], [174.981201, 214.0], [178.542496, 214.0], [179.057404, 999.0], [179.742599, 214.0], [180.453705, 214.0], [182.982895, 214.0], [191.056595, 214.0], [193.006104, 214.0], [200.946899, 214.0], [205.621704, 214.0], [213.070007, 214.0], [221.076904, 749.0], [222.930099, 214.0], [242.955597, 214.0], [248.977203, 250.0], [263.082611, 250.0], [305.019501, 250.0], [311.159393, 500.0], [359.037689, 250.0], [381.994507, 214.0], [384.851013, 250.0], [401.979797, 214.0], [403.181, 214.0], [405.175812, 250.0], [406.880615, 250.0], [413.098511, 214.0], [422.861786, 250.0], [424.867004, 214.0], [425.069794, 214.0], [466.843506, 250.0], [485.058289, 250.0], [485.213104, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 154.1 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA31_D_Geodermatophilaceae_bacterium_URHA0031______Run178:scan:2205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343552", "EXTRACTSCAN": "22013", "SCANS": "22013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9810000000-ff78391341ec3bddeb26"}, "peaks": [[59.012501, 196.0], [63.8596, 80.0], [71.012398, 999.0], [73.028397, 109.0], [85.028297, 150.0], [89.023201, 137.0], [97.827202, 92.0], [99.007202, 143.0], [101.022903, 650.0], [113.023201, 424.0], [119.034203, 96.0], [142.758301, 83.0], [161.044693, 92.0], [170.8629, 102.0], [171.101898, 406.0], [234.274796, 102.0], [268.734589, 94.0], [273.148193, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 520.3047 Da; putative annotation: N/A; putative formula: C30H40N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343553", "EXTRACTSCAN": "22014", "SCANS": "22014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vw-9600000000-0f1a7326a00315291f2b"}, "peaks": [[57.033699, 251.0], [59.012901, 305.0], [68.994301, 98.0], [69.0336, 116.0], [71.012703, 398.0], [71.049301, 114.0], [72.991997, 352.0], [73.028603, 270.0], [75.007797, 138.0], [83.0494, 109.0], [85.028503, 700.0], [87.007896, 361.0], [87.044296, 244.0], [95.012802, 132.0], [97.028702, 270.0], [99.007797, 854.0], [99.044098, 342.0], [101.0233, 89.0], [109.028397, 94.0], [111.044098, 107.0], [112.984901, 282.0], [113.023399, 544.0], [119.049599, 146.0], [123.0438, 107.0], [137.096497, 113.0], [139.075394, 138.0], [141.0186, 999.0], [149.059006, 90.0], [149.096603, 173.0], [155.839706, 90.0], [159.0298, 171.0], [163.039307, 201.0], [163.076294, 97.0], [165.055099, 112.0], [165.091003, 132.0], [217.121994, 94.0], [241.121307, 90.0], [245.155701, 88.0], [303.294495, 129.0], [329.177307, 95.0], [347.18689, 143.0], [349.202911, 164.0], [457.293396, 100.0], [475.308105, 238.0], [519.297119, 249.0], [520.30127, 106.0], [521.312317, 195.0], [661.322815, 199.0], [662.323181, 90.0], [697.388306, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 214.1364 Da; putative annotation: N/A; putative formula: C8H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_056:scan:3621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343554", "EXTRACTSCAN": "22015", "SCANS": "22015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9321000000-c8c9cb565214e594eedd"}, "peaks": [[57.033501, 744.0], [59.012798, 999.0], [63.770199, 199.0], [71.012901, 205.0], [72.992401, 340.0], [73.028603, 502.0], [83.049103, 359.0], [87.007004, 800.0], [97.027603, 324.0], [97.065002, 447.0], [99.044098, 342.0], [109.064102, 272.0], [111.043404, 324.0], [115.367203, 215.0], [121.066498, 250.0], [137.096603, 275.0], [149.094696, 220.0], [151.109894, 213.0], [169.046906, 280.0], [189.127594, 255.0], [215.141998, 317.0], [231.138504, 231.0], [241.156403, 246.0], [259.164795, 250.0], [285.186707, 220.0], [347.190887, 339.0], [391.185089, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 156.0946 Da; putative annotation: N/A; putative formula: C12H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:2360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343555", "EXTRACTSCAN": "22016", "SCANS": "22016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000000-3b8581c6e0f687292576"}, "peaks": [[50.713299, 180.0], [57.0336, 592.0], [59.012699, 999.0], [65.636101, 211.0], [69.033897, 184.0], [70.3172, 183.0], [71.012398, 234.0], [71.048302, 201.0], [72.992302, 301.0], [73.028702, 336.0], [83.049004, 203.0], [85.028397, 406.0], [87.008301, 434.0], [87.044296, 245.0], [96.959, 273.0], [97.028603, 198.0], [97.064903, 277.0], [99.007004, 223.0], [99.044197, 357.0], [109.064003, 355.0], [111.0448, 331.0], [121.064796, 287.0], [123.045097, 193.0], [125.059898, 262.0], [127.039101, 196.0], [135.0793, 234.0], [136.227798, 155.0], [137.059906, 191.0], [149.095795, 213.0], [163.074799, 286.0], [173.099304, 201.0], [177.087906, 186.0], [187.111404, 301.0], [201.126007, 309.0], [243.135605, 356.0], [349.136414, 243.0], [393.145386, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 230.0946 Da; putative annotation: N/A; putative formula: C9H14N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:4751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343556", "EXTRACTSCAN": "22017", "SCANS": "22017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9630000000-b44935b03785e7aa76a8"}, "peaks": [[59.012501, 842.0], [71.012604, 440.0], [72.636101, 186.0], [72.9916, 226.0], [75.007301, 206.0], [84.046501, 166.0], [85.028, 939.0], [86.825699, 181.0], [87.007103, 220.0], [89.838699, 199.0], [99.007401, 326.0], [109.028801, 435.0], [113.023003, 862.0], [135.0439, 999.0], [145.935898, 216.0], [161.208603, 232.0], [173.826294, 223.0], [203.070007, 355.0], [204.415405, 220.0], [223.151505, 253.0], [247.097595, 457.0], [260.547394, 203.0], [423.126892, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 66.0104 Da; putative annotation: N/A; putative formula: C4H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E5_NEG:scan:1530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343557", "EXTRACTSCAN": "22018", "SCANS": "22018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9720000000-0ad3b1ccbc2409e2dd93"}, "peaks": [[55.017399, 204.0], [59.012501, 999.0], [69.033096, 225.0], [70.459602, 259.0], [70.462997, 260.0], [71.012398, 197.0], [73.028198, 196.0], [77.2201, 153.0], [83.012299, 436.0], [83.049103, 191.0], [91.501297, 157.0], [95.538696, 188.0], [97.028603, 176.0], [109.063499, 171.0], [111.007301, 622.0], [114.852997, 160.0], [122.634003, 160.0], [125.059303, 249.0], [137.058899, 417.0], [155.033707, 211.0], [155.069901, 579.0], [199.059799, 344.0], [275.076111, 735.0], [275.117615, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Tyr (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:16_20230602133230:scan:1194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343558", "EXTRACTSCAN": "22019", "SCANS": "22019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-0982000000-a5873d429f2759af8c57"}, "peaks": [[50.669399, 33.0], [84.044601, 43.0], [107.049202, 75.0], [112.178001, 34.0], [113.071098, 444.0], [113.079201, 34.0], [119.049301, 91.0], [120.540001, 27.0], [121.3843, 30.0], [155.082397, 62.0], [161.060196, 35.0], [162.055496, 112.0], [163.039703, 109.0], [169.0979, 267.0], [171.076904, 34.0], [175.233994, 35.0], [180.066193, 131.0], [213.087601, 56.0], [233.129395, 999.0], [260.415802, 34.0], [275.141113, 98.0], [277.119507, 273.0], [288.153412, 30.0], [319.129913, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 74.0373 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:27:scan:1374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343559", "EXTRACTSCAN": "22020", "SCANS": "22020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1690000000-28aa55b2cf81a4241803"}, "peaks": [[60.6912, 16.0], [66.046501, 18.0], [86.023903, 88.0], [88.567001, 15.0], [114.055, 17.0], [117.033501, 20.0], [129.160095, 17.0], [146.081894, 42.0], [147.084595, 44.0], [159.734894, 16.0], [160.076004, 38.0], [161.060501, 72.0], [186.055893, 107.0], [190.087097, 373.0], [190.159698, 53.0], [193.893097, 27.0], [204.066498, 999.0], [221.888901, 86.0], [234.076202, 85.0], [234.148697, 33.0], [275.306488, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 234.1724 Da; putative annotation: N/A; putative formula: C14H22N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343560", "EXTRACTSCAN": "22021", "SCANS": "22021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2790600000-2f150ec49126e1bc89da"}, "peaks": [[59.0173, 41.0], [71.016998, 78.0], [73.032402, 21.0], [83.015404, 11.0], [85.031799, 35.0], [89.026497, 72.0], [99.009903, 11.0], [101.026001, 194.0], [113.026001, 84.0], [119.035301, 61.0], [125.026901, 23.0], [131.036194, 15.0], [143.035507, 45.0], [159.030807, 65.0], [161.046097, 479.0], [162.048996, 11.0], [179.056396, 71.0], [203.059998, 11.0], [221.067902, 29.0], [233.066696, 10.0], [245.067596, 39.0], [250.321594, 10.0], [251.114197, 999.0], [252.116394, 45.0], [263.078186, 50.0], [323.097809, 19.0], [413.169189, 797.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 395.1825 Da; putative annotation: N/A; putative formula: C15H30N3O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343561", "EXTRACTSCAN": "22022", "SCANS": "22022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1698000000-5de3d9a2a48a4fa966d8"}, "peaks": [[59.016701, 217.0], [59.024399, 21.0], [71.024498, 23.0], [101.027901, 54.0], [101.049797, 27.0], [113.0186, 172.0], [143.033905, 129.0], [161.045395, 768.0], [218.106506, 199.0], [251.111496, 999.0], [251.123199, 128.0], [293.123993, 184.0], [311.078308, 522.0], [311.092804, 213.0], [311.113007, 47.0], [312.080688, 523.0], [312.09729, 95.0], [313.090698, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE (delta mass: 71.9851 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343562", "EXTRACTSCAN": "22023", "SCANS": "22023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-0f729a0c22103d8c8795"}, "peaks": [[118.032303, 259.0], [131.036606, 999.0], [132.041397, 182.0], [132.0495, 365.0], [134.067398, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 100.0527 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ158_neg_1:scan:730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343563", "EXTRACTSCAN": "22024", "SCANS": "22024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-6980000000-936f82a698e677710e2f"}, "peaks": [[51.750801, 118.0], [53.8731, 117.0], [57.033501, 251.0], [59.012699, 407.0], [66.7826, 135.0], [71.012901, 215.0], [72.991997, 326.0], [73.028603, 200.0], [75.007896, 214.0], [78.458099, 135.0], [80.964302, 174.0], [83.049301, 218.0], [85.028397, 265.0], [87.007896, 197.0], [87.0438, 175.0], [97.065102, 133.0], [99.0439, 234.0], [101.059601, 182.0], [109.064796, 231.0], [111.0439, 236.0], [111.080498, 256.0], [113.023201, 197.0], [113.059502, 171.0], [123.080902, 180.0], [125.096199, 340.0], [127.075897, 206.0], [139.038895, 228.0], [141.055695, 140.0], [145.050598, 149.0], [151.075699, 401.0], [153.055405, 201.0], [169.086502, 810.0], [171.065598, 134.0], [181.831299, 136.0], [185.081299, 135.0], [187.051697, 217.0], [188.105499, 160.0], [195.065308, 237.0], [213.076797, 641.0], [214.090302, 162.0], [216.005798, 217.0], [225.076996, 305.0], [225.099197, 188.0], [231.114395, 133.0], [251.467407, 140.0], [257.065399, 999.0], [275.025299, 134.0], [275.076599, 867.0], [275.109009, 671.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 128.0473 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343564", "EXTRACTSCAN": "22025", "SCANS": "22025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-9350000000-963f881560bb7e92440d"}, "peaks": [[59.012901, 294.0], [64.0205, 169.0], [71.012901, 332.0], [72.992104, 271.0], [73.028503, 174.0], [73.806099, 159.0], [75.007698, 999.0], [81.033203, 239.0], [83.049103, 204.0], [87.007797, 823.0], [95.049103, 190.0], [101.023598, 429.0], [127.038902, 249.0], [129.018204, 282.0], [145.050598, 228.0], [160.841202, 178.0], [178.0867, 228.0], [202.276794, 165.0], [205.808304, 207.0], [225.7444, 291.0], [225.765503, 271.0], [231.107895, 180.0], [249.122803, 328.0], [261.059692, 186.0], [293.116211, 861.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 480.2236 Da; putative annotation: N/A; putative formula: C31H32N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:2132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343565", "EXTRACTSCAN": "22026", "SCANS": "22026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008i-9800151000-ea15d5d2cc2ae57435a1"}, "peaks": [[71.012398, 601.0], [72.991501, 72.0], [73.028099, 61.0], [77.229401, 66.0], [83.012299, 78.0], [85.028099, 437.0], [87.007202, 81.0], [89.022797, 444.0], [91.9422, 67.0], [97.027901, 66.0], [99.007004, 75.0], [101.022903, 599.0], [101.261101, 54.0], [113.023201, 566.0], [125.022903, 126.0], [131.033707, 208.0], [138.989502, 60.0], [143.033493, 115.0], [155.081406, 120.0], [161.0439, 103.0], [206.740204, 64.0], [266.803497, 55.0], [289.166595, 102.0], [421.207092, 285.0], [542.238892, 144.0], [583.261719, 999.0], [609.624084, 73.0], [629.274414, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 122.0736 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S19_neg_1:scan:798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343566", "EXTRACTSCAN": "22027", "SCANS": "22027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6950000000-1738f44e23ec1f161457"}, "peaks": [[57.033501, 362.0], [59.012798, 550.0], [61.670502, 145.0], [71.012901, 323.0], [71.0495, 140.0], [72.991997, 299.0], [73.028503, 458.0], [80.964203, 181.0], [83.049004, 148.0], [85.028397, 559.0], [87.007698, 350.0], [87.044296, 176.0], [89.023598, 226.0], [97.028503, 142.0], [99.044296, 481.0], [109.028503, 217.0], [109.065002, 338.0], [111.043999, 299.0], [111.080101, 152.0], [113.023102, 186.0], [113.059898, 198.0], [121.064598, 138.0], [123.044403, 317.0], [125.0597, 478.0], [127.039497, 243.0], [135.080307, 240.0], [137.059906, 391.0], [139.038605, 128.0], [139.075195, 202.0], [151.075806, 311.0], [153.054596, 236.0], [153.091202, 135.0], [161.096207, 135.0], [165.055298, 131.0], [165.091705, 245.0], [167.070297, 194.0], [169.427505, 123.0], [175.076294, 137.0], [177.091202, 128.0], [179.070099, 175.0], [179.107407, 254.0], [191.070404, 340.0], [205.085403, 167.0], [209.082108, 140.0], [218.836502, 763.0], [223.097305, 256.0], [241.104599, 178.0], [285.095703, 825.0], [285.134399, 999.0], [285.170105, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 176.0479 Da; putative annotation: N/A; putative formula: C3H8N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_55:scan:1395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343567", "EXTRACTSCAN": "22028", "SCANS": "22028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-6900000000-731d1eca59e3c0126507"}, "peaks": [[57.034302, 563.0], [59.0135, 999.0], [69.034302, 245.0], [71.013901, 275.0], [71.050201, 243.0], [72.992798, 730.0], [73.029297, 433.0], [75.008598, 276.0], [80.965103, 305.0], [83.049797, 292.0], [85.029099, 523.0], [86.0243, 213.0], [87.008301, 565.0], [87.045303, 210.0], [95.050301, 240.0], [96.960098, 281.0], [99.045303, 256.0], [101.024498, 346.0], [107.050102, 328.0], [109.065804, 214.0], [111.044998, 336.0], [112.040604, 318.0], [113.024101, 247.0], [115.039299, 200.0], [121.0653, 467.0], [122.0606, 243.0], [123.0448, 318.0], [124.040604, 290.0], [125.060997, 284.0], [135.081299, 361.0], [138.055603, 294.0], [147.081299, 243.0], [149.061203, 403.0], [149.096802, 577.0], [153.056198, 255.0], [157.102707, 271.0], [159.081802, 239.0], [163.076797, 370.0], [173.097198, 213.0], [175.026199, 259.0], [175.075897, 376.0], [175.112701, 851.0], [177.092102, 345.0], [189.091599, 223.0], [191.108093, 275.0], [193.124207, 197.0], [201.091995, 252.0], [219.103607, 488.0], [281.103088, 221.0], [369.120911, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 190.0633 Da; putative annotation: DL-Benzylsuccinic acid; putative formula: C11H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:3260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343568", "EXTRACTSCAN": "22029", "SCANS": "22029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9751000000-f9f804fc7b6795d49843"}, "peaks": [[51.161201, 51.0], [52.884201, 54.0], [59.012501, 234.0], [63.1474, 60.0], [64.746399, 67.0], [71.012497, 239.0], [72.9916, 140.0], [75.007401, 120.0], [85.028, 339.0], [89.023003, 100.0], [95.012604, 102.0], [97.027603, 78.0], [99.007202, 117.0], [103.002701, 102.0], [113.023102, 384.0], [115.6632, 63.0], [118.454903, 65.0], [124.133499, 77.0], [133.502106, 77.0], [137.022797, 114.0], [149.059204, 97.0], [163.075302, 154.0], [177.054504, 109.0], [189.055099, 205.0], [207.065796, 999.0], [263.533508, 91.0], [303.087799, 142.0], [314.162201, 81.0], [383.093597, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 198.0525 Da; putative annotation: N/A; putative formula: C9H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E10:scan:710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343569", "EXTRACTSCAN": "22030", "SCANS": "22030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ars-4920000000-08f28395738205ebcb18"}, "peaks": [[54.140202, 141.0], [56.9207, 151.0], [59.0131, 478.0], [65.285698, 171.0], [65.994202, 151.0], [66.326302, 145.0], [70.333298, 189.0], [71.013298, 493.0], [73.0289, 281.0], [75.015503, 194.0], [75.580299, 153.0], [85.029099, 257.0], [87.008003, 167.0], [89.024002, 264.0], [99.044998, 592.0], [100.009399, 172.0], [101.024498, 496.0], [101.060699, 202.0], [101.666901, 184.0], [113.0243, 409.0], [115.040298, 200.0], [123.045303, 335.0], [151.040298, 194.0], [161.046005, 458.0], [167.021194, 181.0], [167.034698, 247.0], [168.042999, 758.0], [173.005997, 191.0], [178.027405, 179.0], [182.022705, 229.0], [183.066299, 999.0], [187.097504, 296.0], [191.258102, 178.0], [193.051193, 557.0], [194.058395, 397.0], [197.046097, 840.0], [209.081497, 964.0], [221.210602, 179.0], [229.050995, 781.0], [244.085999, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 222.019 Da; putative annotation: N/A; putative formula: C9H7N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343570", "EXTRACTSCAN": "22031", "SCANS": "22031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07mu-9623000000-cd94a3aee3ddc439d71c"}, "peaks": [[50.079498, 297.0], [53.183399, 323.0], [59.013901, 910.0], [68.637001, 310.0], [71.013802, 817.0], [89.024597, 867.0], [113.024902, 382.0], [114.916199, 318.0], [118.881699, 369.0], [146.506699, 327.0], [161.046295, 409.0], [179.050598, 738.0], [219.143906, 458.0], [260.945709, 356.0], [341.062714, 999.0], [379.848114, 436.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 340.1168 Da; putative annotation: N/A; putative formula: C17H24O3S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343571", "EXTRACTSCAN": "22032", "SCANS": "22032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-8910000000-5a72979b6af8e76a3dc3"}, "peaks": [[57.0336, 264.0], [59.012798, 640.0], [71.012901, 407.0], [72.992203, 999.0], [73.028503, 925.0], [75.007797, 560.0], [81.033798, 180.0], [83.012703, 326.0], [83.0494, 236.0], [85.028503, 378.0], [87.007797, 549.0], [87.043999, 231.0], [89.023499, 214.0], [97.028603, 559.0], [99.007797, 290.0], [99.044197, 447.0], [101.023598, 560.0], [107.0495, 195.0], [109.028999, 375.0], [109.065201, 292.0], [111.007797, 272.0], [111.044197, 345.0], [113.0233, 435.0], [113.059601, 198.0], [115.039101, 462.0], [116.927399, 240.0], [121.064598, 179.0], [123.044197, 360.0], [125.059502, 253.0], [127.039001, 207.0], [129.018906, 209.0], [133.065201, 181.0], [135.044601, 170.0], [137.060104, 336.0], [139.039001, 365.0], [139.075607, 180.0], [143.0336, 213.0], [147.044205, 209.0], [149.059692, 253.0], [151.039001, 209.0], [151.075104, 183.0], [153.055603, 211.0], [160.841507, 349.0], [162.838806, 286.0], [167.070099, 174.0], [179.070801, 195.0], [219.865997, 475.0], [219.893494, 462.0], [465.168396, 250.0], [501.191711, 397.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Imidazole (delta mass: 39.9937 Da; putative annotation: N/A; putative formula: C2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "107.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:3580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343572", "EXTRACTSCAN": "22033", "SCANS": "22033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9000000000-6512dd2b99d3ca805cbb"}, "peaks": [[50.002602, 83.0], [52.587101, 18.0], [58.028702, 93.0], [64.018204, 27.0], [65.013397, 30.0], [67.029099, 999.0], [68.0131, 150.0], [71.605499, 23.0], [74.162903, 21.0], [79.029099, 68.0], [81.0448, 38.0], [81.9925, 26.0], [82.028801, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 76.0053 Da; putative annotation: N/A; putative formula: C4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F2_neg_2:scan:1171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343573", "EXTRACTSCAN": "22034", "SCANS": "22034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-7921200000-910e4bdafbacda8e4dd4"}, "peaks": [[57.0336, 269.0], [59.012798, 446.0], [71.013, 308.0], [72.992104, 723.0], [73.028397, 452.0], [75.007698, 387.0], [80.963898, 381.0], [81.0336, 171.0], [83.013298, 175.0], [85.028603, 296.0], [87.007698, 807.0], [97.028603, 227.0], [99.008003, 221.0], [99.043999, 269.0], [101.023201, 240.0], [107.049301, 181.0], [109.028397, 199.0], [109.064598, 185.0], [111.044403, 242.0], [113.023697, 281.0], [121.065201, 187.0], [123.044296, 292.0], [125.023598, 313.0], [133.065201, 188.0], [135.044403, 292.0], [137.060196, 289.0], [139.039093, 290.0], [147.081299, 251.0], [151.039993, 246.0], [159.080093, 192.0], [163.076004, 188.0], [165.055603, 270.0], [173.097107, 273.0], [175.076508, 210.0], [175.111298, 172.0], [179.070694, 262.0], [187.076599, 196.0], [189.091003, 173.0], [191.070694, 204.0], [203.071304, 253.0], [217.087006, 367.0], [217.124405, 184.0], [225.865097, 254.0], [261.11319, 249.0], [263.093292, 183.0], [323.113495, 233.0], [367.104004, 260.0], [399.124695, 288.0], [443.102997, 885.0], [443.170807, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 48.0219 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T8_neg_2:scan:853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343574", "EXTRACTSCAN": "22035", "SCANS": "22035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4925000000-9544f3d30b081e7d9ec8"}, "peaks": [[59.012901, 204.0], [69.785698, 98.0], [72.992599, 131.0], [73.707703, 94.0], [75.987099, 112.0], [80.964203, 153.0], [85.028801, 118.0], [87.0075, 198.0], [87.185204, 99.0], [96.959801, 113.0], [99.870903, 100.0], [125.060204, 146.0], [126.903999, 136.0], [135.043396, 114.0], [137.060303, 174.0], [149.024094, 459.0], [149.060394, 232.0], [150.031998, 355.0], [164.047806, 310.0], [165.054596, 723.0], [174.954605, 111.0], [195.065598, 249.0], [195.701004, 115.0], [212.069504, 222.0], [221.792404, 127.0], [221.814102, 230.0], [235.076004, 163.0], [283.097992, 143.0], [298.547089, 112.0], [330.112, 377.0], [345.134888, 999.0], [393.116913, 243.0], [393.167206, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 70.0378 Da; putative annotation: N/A; putative formula: H2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_BA6_01_3248:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343575", "EXTRACTSCAN": "22036", "SCANS": "22036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0474900000-620fb61bb971f8e7fabf"}, "peaks": [[167.0354, 161.0], [191.069305, 106.0], [193.0784, 184.0], [219.096497, 291.0], [243.098602, 88.0], [245.082794, 449.0], [311.05481, 119.0], [367.116913, 351.0], [437.168488, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 304.1314 Da; putative annotation: N/A; putative formula: C12H17N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343576", "EXTRACTSCAN": "22037", "SCANS": "22037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9511000000-49ccce0285c08379b1d2"}, "peaks": [[55.017899, 163.0], [57.033501, 178.0], [59.012798, 346.0], [71.012703, 173.0], [72.992104, 346.0], [73.028503, 999.0], [75.007698, 234.0], [79.9562, 147.0], [80.964104, 248.0], [81.033699, 137.0], [83.049103, 158.0], [85.028297, 267.0], [87.007698, 329.0], [87.043999, 194.0], [95.049004, 230.0], [97.028503, 314.0], [97.064697, 126.0], [99.007797, 223.0], [99.044098, 161.0], [111.007698, 179.0], [111.044098, 191.0], [113.0233, 222.0], [113.059799, 148.0], [123.0439, 187.0], [125.023499, 164.0], [125.0597, 128.0], [127.039299, 139.0], [135.080704, 160.0], [137.059799, 201.0], [139.039093, 149.0], [149.059998, 204.0], [151.039307, 151.0], [151.075699, 122.0], [157.049698, 160.0], [161.060501, 127.0], [163.0755, 165.0], [175.075394, 155.0], [179.071106, 159.0], [193.085297, 139.0], [215.108002, 164.0], [219.853607, 329.0], [227.107498, 164.0], [271.098206, 126.0], [287.129089, 123.0], [289.109589, 142.0], [301.144287, 150.0], [303.123505, 212.0], [345.131989, 147.0], [377.158813, 138.0], [497.167786, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00383 Yohimbinic acid (delta mass: 72.0197 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:12_Schmitt_Kopplin_M_Neg_MS2_2_28_07_2021:scan:2321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343577", "EXTRACTSCAN": "22038", "SCANS": "22038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0119500000-3cd34581f4f522f2069e"}, "peaks": [[112.984703, 216.0], [137.097702, 216.0], [175.112595, 216.0], [177.130402, 216.0], [177.133102, 216.0], [179.1064, 216.0], [235.096893, 216.0], [241.132202, 216.0], [247.130096, 333.0], [277.144897, 216.0], [291.15921, 333.0], [303.128387, 216.0], [303.1604, 216.0], [305.174896, 216.0], [321.165588, 333.0], [321.174805, 333.0], [335.100098, 216.0], [335.120697, 216.0], [335.163605, 216.0], [335.187897, 216.0], [349.162689, 333.0], [349.202698, 333.0], [365.154205, 549.0], [365.158112, 783.0], [365.165894, 783.0], [365.191315, 333.0], [365.19519, 333.0], [365.197113, 333.0], [365.200989, 450.0], [367.140015, 450.0], [367.173187, 549.0], [367.177094, 549.0], [367.183014, 216.0], [367.18689, 216.0], [367.210388, 333.0], [375.105194, 216.0], [375.1427, 216.0], [379.10199, 216.0], [379.129791, 216.0], [379.139709, 333.0], [411.126709, 333.0], [411.139099, 333.0], [411.149414, 450.0], [411.165985, 999.0], [411.170105, 549.0], [411.174286, 666.0], [411.180511, 549.0], [411.184601, 333.0], [411.201202, 666.0], [411.205292, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 54.0052 Da; putative annotation: N/A; putative formula: C3H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:9240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343578", "EXTRACTSCAN": "22039", "SCANS": "22039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7119030000-775d9848f7d1a8ea0459"}, "peaks": [[59.013901, 361.0], [61.9884, 22.0], [65.003197, 26.0], [70.213799, 48.0], [70.217499, 67.0], [71.010498, 22.0], [71.013901, 214.0], [72.804604, 21.0], [73.026398, 20.0], [73.029602, 236.0], [75.619003, 22.0], [83.013802, 89.0], [89.024902, 37.0], [101.024399, 185.0], [113.0242, 23.0], [150.322296, 19.0], [157.205093, 23.0], [209.699097, 25.0], [222.669296, 24.0], [256.319214, 22.0], [262.237915, 23.0], [277.956787, 26.0], [281.046692, 89.0], [305.045197, 38.0], [335.091888, 999.0], [336.09549, 165.0], [337.107605, 126.0], [353.103912, 63.0], [557.16571, 466.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,8-Dihydroxy-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-6-carboxylic acid (delta mass: 148.0199 Da; putative annotation: N/A; putative formula: C5H8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091900:14494_18NAVY40_BLOOD_20_EDTA_neg_191:scan:2044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343579", "EXTRACTSCAN": "22040", "SCANS": "22040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-1691000000-6c4d7470c78172eff21b"}, "peaks": [[56.012402, 67.0], [75.043098, 74.0], [87.444199, 89.0], [94.941704, 64.0], [101.460197, 78.0], [103.919998, 89.0], [106.943802, 65.0], [121.029701, 148.0], [137.879898, 75.0], [138.126694, 69.0], [149.024597, 101.0], [162.985901, 121.0], [173.063507, 292.0], [176.964706, 88.0], [187.745193, 79.0], [217.053604, 999.0], [234.577393, 78.0], [261.043304, 460.0], [277.088806, 102.0], [291.069305, 140.0], [321.079712, 125.0], [396.809692, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 106.7095 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF88_NEG:scan:511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343580", "EXTRACTSCAN": "22041", "SCANS": "22041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-1920000000-9f82a103844758c1ad3e"}, "peaks": [[50.32, 42.0], [51.180599, 38.0], [54.341599, 47.0], [54.362801, 43.0], [58.944599, 39.0], [59.4599, 48.0], [59.942402, 37.0], [72.253998, 40.0], [78.918098, 85.0], [80.916, 63.0], [84.011803, 46.0], [88.301804, 43.0], [92.310402, 39.0], [93.986198, 48.0], [96.959396, 58.0], [102.872101, 43.0], [109.445, 42.0], [110.729103, 46.0], [115.214699, 57.0], [123.044403, 258.0], [124.0476, 91.0], [128.037598, 38.0], [151.032593, 64.0], [151.0392, 999.0], [152.042496, 399.0], [173.471405, 163.0], [176.105194, 41.0], [195.0289, 740.0], [196.032394, 323.0], [211.213806, 42.0], [219.657898, 44.0], [219.924698, 44.0], [229.766205, 412.0], [230.787399, 41.0], [233.669403, 45.0], [247.776398, 57.0], [275.758789, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 76.0161 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220828_ACN_9:scan:91", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343581", "EXTRACTSCAN": "22042", "SCANS": "22042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9200000000-a84d20b1fa4b0272597a"}, "peaks": [[50.662701, 299.0], [51.178398, 273.0], [52.049801, 321.0], [54.643002, 319.0], [55.380199, 327.0], [59.0131, 999.0], [63.839802, 418.0], [70.122902, 329.0], [71.0131, 469.0], [77.181396, 314.0], [78.344498, 362.0], [89.023903, 881.0], [93.021202, 369.0], [102.577698, 345.0], [110.813202, 341.0], [151.173401, 388.0], [170.731201, 350.0], [185.418701, 403.0], [209.827698, 382.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2.alpha.-Mannobiose (delta mass: 77.9863 Da; putative annotation: N/A; putative formula: CH3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_10:scan:4408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343582", "EXTRACTSCAN": "22043", "SCANS": "22043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-5942600000-cb1e239286c018612dbb"}, "peaks": [[51.874599, 71.0], [59.012798, 240.0], [61.748699, 92.0], [65.466599, 80.0], [68.994698, 240.0], [71.012703, 176.0], [80.963997, 117.0], [81.912804, 84.0], [85.028397, 128.0], [89.023102, 218.0], [96.959, 128.0], [99.007202, 96.0], [101.0233, 263.0], [112.984398, 948.0], [113.023399, 372.0], [119.033997, 190.0], [130.085602, 107.0], [133.573502, 102.0], [161.044403, 234.0], [167.033997, 241.0], [168.038101, 152.0], [197.021805, 268.0], [213.162399, 74.0], [218.915298, 74.0], [221.880798, 78.0], [250.065094, 121.0], [255.005203, 151.0], [257.043213, 516.0], [266.987305, 113.0], [275.013, 110.0], [287.617188, 88.0], [298.314606, 79.0], [341.104889, 392.0], [358.991791, 101.0], [374.211487, 159.0], [378.982391, 137.0], [389.18811, 91.0], [418.111115, 116.0], [418.178497, 519.0], [419.09491, 999.0], [419.194794, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 154.0996 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E5:scan:787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343583", "EXTRACTSCAN": "22044", "SCANS": "22044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5943000000-3f2388a0520b92b9c247"}, "peaks": [[57.034302, 59.0], [59.013302, 999.0], [59.0158, 91.0], [76.691597, 79.0], [83.033997, 65.0], [87.344704, 69.0], [147.093307, 81.0], [151.113297, 90.0], [153.092804, 109.0], [163.091705, 72.0], [167.778107, 72.0], [169.123596, 583.0], [171.102905, 873.0], [181.125198, 76.0], [187.0979, 117.0], [201.113998, 107.0], [213.114502, 147.0], [225.1147, 283.0], [231.125, 224.0], [243.124207, 122.0], [245.269104, 71.0], [285.172791, 122.0], [305.163086, 643.0], [305.19519, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 289.1684 Da; putative annotation: N/A; putative formula: C10H23N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343584", "EXTRACTSCAN": "22045", "SCANS": "22045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9700400000-6447bd3a528153265821"}, "peaks": [[59.012299, 184.0], [59.012699, 170.0], [72.9907, 237.0], [72.991302, 401.0], [72.991898, 495.0], [72.9925, 363.0], [72.993103, 199.0], [75.006401, 226.0], [75.007004, 363.0], [75.007599, 389.0], [75.008301, 256.0], [85.027199, 168.0], [85.027901, 256.0], [85.028603, 250.0], [85.029404, 158.0], [87.041901, 214.0], [87.042603, 455.0], [87.043404, 710.0], [87.044197, 713.0], [87.044998, 459.0], [87.0457, 219.0], [89.0224, 193.0], [89.023201, 252.0], [89.024002, 192.0], [103.000801, 248.0], [103.001801, 396.0], [103.0028, 408.0], [103.003799, 262.0], [113.0205, 289.0], [113.021698, 554.0], [113.022797, 813.0], [113.023903, 739.0], [113.025101, 459.0], [113.026199, 204.0], [175.022095, 168.0], [175.024307, 200.0], [175.026505, 142.0], [193.029007, 183.0], [193.031494, 344.0], [193.034103, 489.0], [193.036606, 422.0], [193.039093, 253.0], [394.148987, 166.0], [394.156403, 147.0], [482.178406, 299.0], [482.188385, 628.0], [482.198486, 982.0], [482.208496, 999.0], [482.218506, 653.0], [482.228607, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 294.0012 Da; putative annotation: N/A; putative formula: C12H6O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343585", "EXTRACTSCAN": "22046", "SCANS": "22046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007n-2920000000-aebe09f4acfb782ba255"}, "peaks": [[59.013199, 172.0], [59.993099, 70.0], [65.400398, 74.0], [71.013298, 228.0], [72.992599, 431.0], [73.0289, 98.0], [75.978401, 68.0], [85.028999, 91.0], [89.0242, 195.0], [91.9123, 165.0], [91.914902, 142.0], [93.034302, 147.0], [99.008598, 183.0], [99.044998, 85.0], [101.0242, 370.0], [108.393501, 75.0], [109.2295, 83.0], [111.045303, 198.0], [113.024498, 239.0], [115.003601, 230.0], [119.035103, 110.0], [125.0242, 131.0], [126.019897, 137.0], [127.039497, 78.0], [128.035202, 91.0], [133.014297, 977.0], [137.024399, 108.0], [144.030304, 230.0], [145.014404, 315.0], [149.045395, 173.0], [155.034607, 74.0], [157.014008, 363.0], [157.446701, 79.0], [163.0401, 131.0], [167.318298, 82.0], [167.995697, 79.0], [169.375198, 83.0], [173.045502, 428.0], [177.055695, 160.0], [191.035294, 215.0], [191.056107, 999.0], [193.014404, 338.0], [205.050598, 146.0], [217.014496, 159.0], [235.024796, 190.0], [247.046005, 820.0], [249.040894, 331.0], [328.276398, 86.0], [337.019501, 191.0], [483.756805, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 174.0898 Da; putative annotation: N/A; putative formula: C9H18O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D010d-14:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343586", "EXTRACTSCAN": "22047", "SCANS": "22047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-8900000000-f137f40ca5204266d7e7"}, "peaks": [[54.507999, 26.0], [55.017601, 33.0], [57.033298, 31.0], [57.486099, 30.0], [58.004601, 32.0], [59.012501, 71.0], [64.401398, 28.0], [70.112801, 29.0], [71.012497, 529.0], [72.991402, 34.0], [73.028198, 456.0], [74.051697, 34.0], [75.043701, 49.0], [83.012604, 151.0], [85.028099, 112.0], [85.999496, 52.0], [87.007401, 42.0], [87.0438, 376.0], [95.012604, 40.0], [96.958702, 40.0], [97.028397, 78.0], [99.0075, 108.0], [101.023201, 189.0], [113.0233, 114.0], [117.054497, 999.0], [120.132896, 37.0], [120.442703, 28.0], [123.007599, 41.0], [125.023102, 325.0], [126.845398, 31.0], [141.018402, 117.0], [141.054703, 89.0], [145.049606, 324.0], [151.024796, 36.0], [157.050201, 36.0], [158.407394, 34.0], [177.093094, 35.0], [201.076996, 40.0], [240.716003, 32.0], [277.129791, 122.0], [322.635712, 38.0], [337.093109, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[(Acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 41.9982 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:4201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343587", "EXTRACTSCAN": "22048", "SCANS": "22048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3639000000-00e83218eba77210028a"}, "peaks": [[59.010799, 236.0], [61.9827, 354.0], [72.986504, 101.0], [83.048698, 101.0], [89.0009, 118.0], [96.958, 118.0], [117.015404, 101.0], [119.0354, 101.0], [127.047203, 101.0], [135.007797, 101.0], [141.0056, 101.0], [145.027496, 101.0], [157.021698, 101.0], [164.0802, 101.0], [165.963303, 101.0], [171.097198, 101.0], [173.047699, 101.0], [180.939301, 101.0], [181.054596, 101.0], [184.934906, 101.0], [188.032394, 101.0], [190.009094, 101.0], [192.029205, 118.0], [192.9944, 101.0], [195.1716, 101.0], [200.033401, 101.0], [203.046097, 101.0], [203.4729, 101.0], [225.007797, 118.0], [239.171402, 118.0], [241.105301, 118.0], [246.973801, 118.0], [279.080902, 236.0], [285.116608, 118.0], [323.055206, 999.0], [324.197998, 118.0], [327.089203, 101.0], [330.649689, 101.0], [337.017792, 118.0], [339.167786, 101.0], [342.962402, 118.0], [347.042511, 118.0], [351.080811, 118.0], [354.23999, 101.0], [367.034302, 354.0], [372.151611, 101.0], [380.346008, 101.0], [381.0672, 101.0], [383.083588, 118.0], [427.240112, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 181.0499 Da; putative annotation: N/A; putative formula: C8H3N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343588", "EXTRACTSCAN": "22049", "SCANS": "22049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jbi-9700000000-fe82693cf32f2d4bfe72"}, "peaks": [[71.012199, 344.0], [72.018402, 344.0], [83.013901, 480.0], [85.027603, 305.0], [89.025398, 999.0], [89.249603, 285.0], [89.486801, 156.0], [89.627998, 169.0], [89.667297, 208.0], [89.682198, 208.0], [90.026703, 234.0], [94.028999, 422.0], [96.9608, 201.0], [97.0933, 130.0], [101.025703, 318.0], [101.075897, 208.0], [102.013603, 376.0], [113.026398, 519.0], [113.475197, 162.0], [113.487297, 208.0], [119.0354, 830.0], [125.023003, 318.0], [136.040497, 311.0], [161.0457, 532.0], [231.008804, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-[2-(1H-Indol-3-yl)vinyl]isoquinoline (delta mass: 79.9513 Da; putative annotation: N/A; putative formula: H3O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:058_p11_360min_VM_UR_Claudia_r1_DDA_NEG:scan:608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343589", "EXTRACTSCAN": "22050", "SCANS": "22050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4393000000-7fedcf8e230b8c06cbcc"}, "peaks": [[85.322601, 50.0], [85.3284, 69.0], [85.333603, 45.0], [94.868599, 49.0], [95.877701, 35.0], [95.905197, 82.0], [95.911003, 55.0], [95.920502, 37.0], [95.925903, 31.0], [95.932899, 40.0], [95.9431, 32.0], [95.949699, 33.0], [95.960197, 50.0], [95.980301, 37.0], [96.009003, 46.0], [96.036697, 38.0], [120.068604, 41.0], [133.937393, 34.0], [133.9496, 47.0], [133.973206, 38.0], [133.9832, 34.0], [133.992706, 34.0], [133.999802, 38.0], [134.011093, 30.0], [134.062103, 40.0], [134.108597, 30.0], [138.032394, 48.0], [142.892197, 42.0], [153.055603, 118.0], [199.092102, 53.0], [199.884705, 64.0], [200.074203, 53.0], [200.154297, 62.0], [200.213196, 52.0], [200.262405, 43.0], [200.285294, 51.0], [200.367203, 31.0], [254.077896, 103.0], [262.282013, 48.0], [269.1026, 999.0], [270.154114, 48.0], [283.850891, 83.0], [285.097504, 67.0], [330.845093, 32.0], [330.885406, 33.0], [334.035706, 178.0], [341.269196, 47.0], [341.312714, 161.0], [342.567993, 60.0], [349.015686, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 136.0525 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_107:scan:1744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343590", "EXTRACTSCAN": "22051", "SCANS": "22051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-7910000000-c8c0060d337c5439697c"}, "peaks": [[57.034199, 942.0], [59.0135, 862.0], [69.034401, 321.0], [71.013397, 351.0], [71.0495, 228.0], [72.992699, 999.0], [73.029198, 789.0], [75.008301, 247.0], [80.964897, 273.0], [81.034401, 205.0], [83.0495, 389.0], [85.029198, 526.0], [87.0084, 746.0], [87.044701, 265.0], [89.024597, 201.0], [95.0494, 336.0], [97.029701, 474.0], [97.065498, 229.0], [99.044998, 301.0], [101.024696, 235.0], [109.065697, 563.0], [111.044899, 564.0], [111.0802, 324.0], [113.023697, 397.0], [113.061203, 248.0], [115.039497, 420.0], [121.066002, 573.0], [123.0457, 337.0], [123.081398, 373.0], [125.060699, 470.0], [135.047394, 220.0], [135.081497, 684.0], [137.060501, 356.0], [137.098404, 354.0], [139.039505, 302.0], [139.075806, 269.0], [149.059998, 217.0], [151.077301, 267.0], [151.111801, 290.0], [153.056503, 229.0], [161.097702, 608.0], [167.071701, 328.0], [178.294205, 329.0], [179.107697, 674.0], [197.119293, 202.0], [205.085999, 283.0], [205.126007, 335.0], [223.095901, 296.0], [241.106598, 300.0], [329.116791, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 381.1317 Da; putative annotation: N/A; putative formula: C22H24NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "560.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:3254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343591", "EXTRACTSCAN": "22052", "SCANS": "22052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07fr-1921000000-2fc50583e3a937c38120"}, "peaks": [[44.9986, 125.0], [59.011299, 250.0], [71.012199, 125.0], [73.025398, 107.0], [89.0196, 375.0], [90.313103, 107.0], [99.007103, 107.0], [100.041801, 125.0], [101.023903, 375.0], [107.030602, 250.0], [111.007103, 107.0], [113.022499, 500.0], [118.676399, 107.0], [119.031799, 812.0], [131.031097, 250.0], [141.013, 107.0], [142.047897, 250.0], [143.037903, 125.0], [147.025299, 107.0], [149.042999, 125.0], [159.029099, 375.0], [159.710403, 107.0], [161.048798, 375.0], [179.052002, 999.0], [179.309692, 107.0], [181.883896, 107.0], [187.1008, 125.0], [198.965195, 107.0], [207.056503, 107.0], [217.007507, 125.0], [219.082703, 125.0], [219.984299, 125.0], [220.090698, 125.0], [230.986801, 107.0], [247.009995, 107.0], [254.048004, 107.0], [284.979187, 107.0], [289.019501, 107.0], [289.980804, 107.0], [291.0755, 107.0], [293.088196, 107.0], [307.083405, 107.0], [309.074005, 107.0], [311.120697, 107.0], [335.939514, 107.0], [338.96521, 107.0], [357.10141, 107.0], [374.996796, 107.0], [376.042603, 107.0], [379.068298, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01167 Epinephrine (delta mass: 23.9993 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001-170-2:scan:903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343592", "EXTRACTSCAN": "22053", "SCANS": "22053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-7900000000-8b3d6687f0ea92057869"}, "peaks": [[54.513199, 43.0], [55.7122, 44.0], [58.029499, 609.0], [59.0135, 110.0], [60.555099, 44.0], [61.585701, 46.0], [72.008904, 860.0], [119.049896, 63.0], [146.060699, 999.0], [147.045197, 454.0], [164.071304, 496.0], [188.070801, 81.0], [198.672302, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 58.0053 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:11022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343593", "EXTRACTSCAN": "22054", "SCANS": "22054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-37d791243599ac9a621a"}, "peaks": [[91.914398, 18.0], [123.008598, 19.0], [124.040298, 34.0], [140.050705, 14.0], [146.9608, 22.0], [147.964798, 12.0], [154.976105, 24.0], [168.045303, 385.0], [168.052597, 17.0], [169.048904, 35.0], [170.970993, 44.0], [174.9561, 24.0], [175.959503, 12.0], [185.048004, 24.0], [186.056198, 51.0], [188.0354, 25.0], [196.970093, 13.0], [198.966095, 108.0], [199.133804, 15.0], [200.061798, 19.0], [200.071594, 999.0], [201.075104, 146.0], [212.035599, 30.0], [216.976303, 12.0], [244.061493, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 43.9775 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-rf:scan:3702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343594", "EXTRACTSCAN": "22055", "SCANS": "22055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-1a1b52bdcd6c7688878a"}, "peaks": [[41.000301, 214.0], [61.987202, 500.0], [65.011902, 214.0], [65.996902, 214.0], [88.033096, 214.0], [90.044899, 214.0], [106.022903, 214.0], [116.049103, 214.0], [117.023102, 214.0], [118.022598, 214.0], [119.049301, 214.0], [125.999298, 214.0], [132.037796, 214.0], [133.053894, 214.0], [136.017395, 214.0], [144.050995, 214.0], [147.031693, 500.0], [160.038895, 749.0], [162.052505, 999.0], [163.012802, 214.0], [166.121002, 214.0], [178.030594, 214.0], [189.018707, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 86.0003 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:4950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343595", "EXTRACTSCAN": "22056", "SCANS": "22056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k92-3690000000-63b5139a76a8e3b360e2"}, "peaks": [[56.2477, 86.0], [69.454498, 606.0], [85.196602, 77.0], [96.777603, 213.0], [103.054703, 80.0], [120.649399, 87.0], [130.031494, 84.0], [130.041, 283.0], [131.048996, 299.0], [143.257599, 83.0], [158.036697, 456.0], [159.044205, 444.0], [175.0392, 103.0], [201.055099, 999.0], [245.045395, 826.0], [245.068497, 91.0], [245.082397, 225.0], [245.117493, 185.0], [245.139099, 179.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-methoxy-1-(2,4,6-trihydroxyphenyl)ethan-1-one CollisionEnergy:102040\"\" (delta mass: 386.1557 Da; putative annotation: N/A; putative formula: C14H32N2O4P2S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343596", "EXTRACTSCAN": "22057", "SCANS": "22057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900030000-0bc87d713782e74ead7a"}, "peaks": [[106.002098, 16.0], [109.028297, 32.0], [121.030296, 53.0], [123.050598, 22.0], [138.032394, 56.0], [139.075699, 18.0], [153.054306, 189.0], [154.061401, 31.0], [167.032501, 98.0], [174.010895, 10.0], [182.021103, 107.0], [188.032104, 42.0], [197.043594, 999.0], [198.048004, 61.0], [277.049713, 59.0], [277.065887, 17.0], [299.15271, 35.0], [337.08609, 55.0], [523.187073, 236.0], [583.173828, 36.0], [583.213013, 298.0], [583.263123, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Tigloylglycine (delta mass: 145.0741 Da; putative annotation: N/A; putative formula: C6H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18503_NEG:scan:2434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343597", "EXTRACTSCAN": "22058", "SCANS": "22058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-da67a2f03242d15057cf"}, "peaks": [[85.065498, 51.0], [100.040298, 136.0], [110.060997, 10.0], [112.076897, 999.0], [114.056198, 10.0], [138.056, 34.0], [156.066803, 382.0], [164.9272, 52.0], [257.149292, 14.0], [301.140594, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 110.0736 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_1:scan:802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343598", "EXTRACTSCAN": "22059", "SCANS": "22059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n1-9530000000-3a00a589e681a650a445"}, "peaks": [[55.899101, 167.0], [57.0336, 349.0], [59.012798, 999.0], [71.012802, 342.0], [71.049202, 153.0], [72.991898, 196.0], [73.028503, 460.0], [75.007599, 225.0], [79.956299, 174.0], [80.964104, 343.0], [81.965401, 168.0], [83.012604, 177.0], [83.049202, 399.0], [83.883202, 142.0], [85.028503, 633.0], [87.007698, 317.0], [87.044098, 301.0], [95.049301, 168.0], [96.959198, 440.0], [97.028297, 221.0], [97.0653, 184.0], [99.044197, 429.0], [101.023598, 223.0], [109.064499, 288.0], [111.044403, 254.0], [113.023598, 178.0], [113.060097, 428.0], [117.235802, 167.0], [121.028503, 187.0], [121.065102, 172.0], [123.044296, 322.0], [123.080803, 223.0], [125.060097, 484.0], [128.099899, 151.0], [132.978607, 176.0], [137.060303, 218.0], [137.096603, 236.0], [139.075897, 276.0], [151.0755, 295.0], [179.106003, 162.0], [183.405701, 161.0], [219.037796, 706.0], [226.977798, 150.0], [243.070496, 142.0], [243.109497, 175.0], [243.151901, 178.0], [269.098785, 160.0], [287.079987, 296.0], [287.109314, 675.0], [287.150696, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 492.1862 Da; putative annotation: N/A; putative formula: C22H38O6P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301348_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_2_Neg:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343599", "EXTRACTSCAN": "22060", "SCANS": "22060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9610010000-803eae03adc0a9f1ec8f"}, "peaks": [[52.824402, 102.0], [59.012901, 278.0], [71.006203, 107.0], [71.012901, 239.0], [71.970901, 121.0], [72.992302, 203.0], [73.028503, 440.0], [75.962502, 116.0], [78.918098, 191.0], [80.916, 178.0], [84.020203, 110.0], [85.028702, 617.0], [87.007797, 999.0], [99.044502, 297.0], [111.008003, 163.0], [113.023499, 736.0], [115.0028, 239.0], [115.038803, 122.0], [126.904297, 172.0], [127.039703, 311.0], [128.571594, 109.0], [157.014404, 180.0], [171.264801, 141.0], [175.024506, 505.0], [189.039703, 373.0], [203.772598, 131.0], [223.068298, 119.0], [224.995499, 147.0], [227.143402, 121.0], [276.776794, 116.0], [420.51239, 131.0], [505.695587, 132.0], [507.135712, 231.0], [533.65979, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 312.2332 Da; putative annotation: (Z)-5,8,11-trihydroxyoctadec-9-enoic acid; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:3710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343600", "EXTRACTSCAN": "22061", "SCANS": "22061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4509000000-490fad9714e438cebccc"}, "peaks": [[56.314701, 22.0], [57.285801, 23.0], [59.012402, 44.0], [59.974602, 22.0], [69.092102, 28.0], [71.012604, 58.0], [75.386398, 29.0], [77.746002, 25.0], [80.963997, 30.0], [89.0233, 111.0], [92.660896, 124.0], [99.3694, 26.0], [101.023804, 267.0], [113.023102, 206.0], [119.033897, 29.0], [125.022499, 109.0], [161.0448, 61.0], [171.102707, 48.0], [184.672394, 28.0], [229.144806, 47.0], [329.235809, 999.0], [365.233093, 125.0], [425.128387, 46.0], [489.933014, 29.0], [533.302185, 123.0], [647.049377, 32.0], [653.338928, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 198.0891 Da; putative annotation: 3-Oxo-1,8-octanedicarboxylic acid; putative formula: C10H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:7558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343601", "EXTRACTSCAN": "22062", "SCANS": "22062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-2912000000-2f5a4e66f0fe59cc5e95"}, "peaks": [[59.013302, 441.0], [71.013298, 142.0], [82.026497, 50.0], [85.029198, 58.0], [87.558998, 53.0], [89.024101, 254.0], [101.0242, 166.0], [113.024498, 135.0], [118.759804, 51.0], [119.034798, 100.0], [123.008598, 73.0], [125.0242, 85.0], [129.270599, 50.0], [135.081497, 97.0], [147.7267, 48.0], [153.092102, 690.0], [154.095703, 81.0], [165.055801, 139.0], [169.014404, 178.0], [171.633408, 55.0], [173.045395, 57.0], [174.9561, 166.0], [179.072006, 53.0], [184.113098, 50.0], [189.019501, 74.0], [189.215897, 54.0], [191.055893, 55.0], [193.440994, 51.0], [194.746597, 59.0], [197.081894, 999.0], [197.0905, 75.0], [198.085495, 94.0], [203.5811, 52.0], [219.080093, 64.0], [246.155197, 48.0], [247.024994, 77.0], [256.174988, 57.0], [273.003815, 66.0], [285.088104, 271.0], [303.014709, 56.0], [305.030792, 114.0], [306.034302, 64.0], [317.030701, 86.0], [328.528503, 52.0], [333.135101, 98.0], [335.041412, 81.0], [344.674103, 55.0], [345.026215, 82.0], [377.051514, 64.0], [377.145508, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 164.033 Da; putative annotation: N/A; putative formula: C6H12OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_13_st2a_FR_0h_5ul_ddms2:scan:3055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343602", "EXTRACTSCAN": "22063", "SCANS": "22063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-2920000000-303a0e96fe3cf2b8e472"}, "peaks": [[52.331501, 76.0], [54.417, 84.0], [59.012901, 103.0], [66.877296, 78.0], [71.012802, 100.0], [71.9198, 71.0], [74.281097, 75.0], [75.419899, 82.0], [77.556602, 80.0], [77.702003, 83.0], [89.25, 83.0], [99.008102, 96.0], [101.026497, 78.0], [102.995903, 80.0], [107.6101, 81.0], [116.049698, 999.0], [119.072998, 77.0], [129.0186, 193.0], [135.044495, 125.0], [140.4776, 97.0], [141.090302, 83.0], [141.671997, 86.0], [142.438705, 89.0], [158.060593, 137.0], [162.979706, 82.0], [172.076599, 186.0], [172.123398, 83.0], [178.050705, 91.0], [188.071396, 685.0], [192.533997, 94.0], [205.432495, 87.0], [214.086899, 235.0], [217.949997, 143.0], [217.957596, 180.0], [246.076797, 99.0], [279.629211, 89.0], [303.461212, 96.0], [311.98941, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 91.0884 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090011:20210303_QC_Yeast_neg_no_DDA_1_lipids_23_RP:scan:270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343603", "EXTRACTSCAN": "22064", "SCANS": "22064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-2390000000-2e13519cb191f968c6a4"}, "peaks": [[72.409599, 121.0], [80.264099, 120.0], [82.443298, 118.0], [88.924301, 108.0], [96.723999, 125.0], [104.427101, 120.0], [109.8367, 116.0], [126.6847, 118.0], [147.087799, 162.0], [151.237, 132.0], [173.416306, 300.0], [188.2789, 111.0], [202.078796, 999.0], [202.122604, 296.0], [220.147202, 159.0], [221.154694, 637.0], [236.105698, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 310.1204 Da; putative annotation: N/A; putative formula: C19H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:8308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343604", "EXTRACTSCAN": "22065", "SCANS": "22065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0900-9633100000-dad10bf6a01be196e920"}, "peaks": [[51.125301, 159.0], [51.4575, 165.0], [54.4566, 189.0], [55.737, 163.0], [57.235802, 209.0], [59.013199, 999.0], [60.016899, 181.0], [62.873901, 181.0], [63.233101, 195.0], [63.425098, 179.0], [63.480499, 166.0], [64.866402, 185.0], [71.013298, 672.0], [82.599197, 191.0], [85.029198, 294.0], [87.274902, 218.0], [89.024002, 588.0], [90.595802, 185.0], [92.708298, 199.0], [96.398399, 210.0], [101.0242, 900.0], [112.985703, 582.0], [113.024399, 487.0], [119.035004, 312.0], [125.0243, 291.0], [135.045197, 250.0], [137.253098, 211.0], [169.014297, 706.0], [203.946793, 229.0], [217.087494, 412.0], [230.376099, 232.0], [261.428406, 230.0], [264.254303, 238.0], [279.752289, 233.0], [295.628296, 219.0], [296.711487, 233.0], [300.963013, 262.0], [313.145111, 818.0], [314.147095, 212.0], [327.122803, 253.0], [379.16391, 219.0], [385.397308, 234.0], [398.823914, 235.0], [404.3797, 250.0], [441.864594, 236.0], [491.191895, 278.0], [503.1922, 277.0], [519.58783, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 352.1164 Da; putative annotation: N/A; putative formula: C20H21N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343605", "EXTRACTSCAN": "22066", "SCANS": "22066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mr-6910010000-5bc46c4799c81249d437"}, "peaks": [[57.0336, 198.0], [59.012699, 467.0], [71.012703, 342.0], [72.992104, 745.0], [73.028503, 783.0], [75.007599, 498.0], [81.0336, 227.0], [83.012604, 177.0], [85.028397, 420.0], [87.007797, 575.0], [87.044296, 184.0], [95.049004, 162.0], [97.028397, 395.0], [99.007698, 182.0], [99.044197, 398.0], [101.0233, 443.0], [107.0494, 166.0], [109.028397, 191.0], [111.007401, 197.0], [111.044197, 208.0], [113.0233, 268.0], [115.039001, 216.0], [116.927299, 464.0], [121.065102, 159.0], [123.043999, 398.0], [125.023499, 383.0], [125.0597, 207.0], [127.039497, 184.0], [129.018295, 163.0], [133.064102, 166.0], [135.0439, 222.0], [137.059601, 395.0], [139.038803, 207.0], [139.075394, 236.0], [141.054306, 166.0], [143.0345, 205.0], [149.059402, 227.0], [151.074905, 181.0], [153.054794, 163.0], [160.841003, 359.0], [161.060196, 192.0], [163.075195, 288.0], [165.054993, 242.0], [175.075607, 209.0], [187.075394, 211.0], [191.070206, 170.0], [213.091904, 166.0], [219.324493, 999.0], [243.138596, 156.0], [513.177124, 840.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 80.0176 Da; putative annotation: N/A; putative formula: C5H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep3:scan:710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343606", "EXTRACTSCAN": "22067", "SCANS": "22067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9631100000-b4c7218049a226a3fa8d"}, "peaks": [[57.033401, 245.0], [58.028702, 276.0], [59.012699, 632.0], [61.987099, 211.0], [63.574402, 198.0], [71.012802, 473.0], [72.992104, 997.0], [73.028297, 235.0], [75.007599, 313.0], [80.964203, 325.0], [85.028397, 499.0], [86.023804, 198.0], [87.007698, 592.0], [96.959099, 999.0], [97.028503, 375.0], [99.0439, 226.0], [101.023499, 303.0], [110.023598, 296.0], [110.059898, 204.0], [112.039597, 201.0], [112.984398, 299.0], [113.023399, 616.0], [115.919899, 198.0], [116.927399, 591.0], [124.039497, 275.0], [126.054703, 254.0], [129.018097, 210.0], [151.981995, 269.0], [153.054703, 224.0], [154.050201, 290.0], [170.045197, 227.0], [173.096695, 259.0], [179.055801, 201.0], [187.112106, 229.0], [202.0867, 212.0], [204.065994, 268.0], [209.943298, 685.0], [210.112793, 208.0], [213.127808, 289.0], [215.107101, 214.0], [222.746704, 200.0], [253.754303, 236.0], [257.118011, 386.0], [302.140015, 256.0], [303.508698, 293.0], [363.107788, 303.0], [407.10141, 282.0], [407.139099, 357.0], [434.079315, 212.0], [449.116394, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Acetyloxy)-2-naphthoic acid (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ140_neg_1:scan:2610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343607", "EXTRACTSCAN": "22068", "SCANS": "22068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01c9-0093000000-027582b06f6b1a1d734e"}, "peaks": [[57.033699, 64.0], [59.012798, 72.0], [71.012802, 39.0], [78.918098, 37.0], [79.956497, 51.0], [80.916, 83.0], [80.964302, 105.0], [95.049103, 40.0], [96.959198, 74.0], [126.904404, 45.0], [170.985199, 165.0], [175.076294, 41.0], [185.058502, 53.0], [185.096497, 48.0], [187.039703, 84.0], [188.047699, 66.0], [201.017899, 52.0], [202.063095, 178.0], [203.070908, 250.0], [211.038696, 49.0], [211.111893, 54.0], [216.043106, 119.0], [224.885406, 58.0], [229.014694, 60.0], [229.0233, 45.0], [229.050598, 576.0], [229.0867, 64.0], [229.123398, 192.0], [229.160507, 83.0], [230.058395, 587.0], [231.065796, 495.0], [236.972702, 999.0], [237.111099, 46.0], [245.082199, 356.0], [255.138504, 55.0], [258.053589, 126.0], [262.048401, 59.0], [273.006805, 41.0], [273.041199, 90.0], [273.077301, 449.0], [273.114288, 185.0], [273.146088, 218.0], [273.181702, 39.0], [316.930298, 125.0], [317.03009, 149.0], [317.0672, 811.0], [317.104095, 205.0], [317.139709, 358.0], [317.176086, 171.0], [317.213287, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 76.0322 Da; putative annotation: N/A; putative formula: C6H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:1297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343608", "EXTRACTSCAN": "22069", "SCANS": "22069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-9500000000-7c3123b6603261bdec8f"}, "peaks": [[53.073399, 23.0], [57.0331, 37.0], [59.012501, 243.0], [62.4459, 29.0], [65.850403, 28.0], [71.012398, 132.0], [72.261703, 28.0], [72.9916, 39.0], [75.007301, 115.0], [76.572601, 29.0], [80.963799, 390.0], [85.028099, 188.0], [87.007301, 110.0], [89.023003, 94.0], [93.033203, 652.0], [95.012398, 61.0], [99.007401, 122.0], [113.023201, 210.0], [117.018097, 61.0], [156.061798, 28.0], [161.034607, 999.0], [184.709503, 33.0], [240.431107, 28.0], [269.024506, 162.0], [269.066986, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 380.2207 Da; putative annotation: N/A; putative formula: C22H36OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:7122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343609", "EXTRACTSCAN": "22070", "SCANS": "22070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9725040000-9153667a6bb48b15892e"}, "peaks": [[57.256901, 137.0], [57.3899, 155.0], [59.012699, 239.0], [61.878399, 135.0], [63.2659, 151.0], [70.109703, 154.0], [71.012802, 505.0], [78.699799, 144.0], [80.616302, 180.0], [85.775902, 195.0], [89.023399, 251.0], [101.0233, 428.0], [113.023598, 234.0], [119.033897, 248.0], [142.530502, 162.0], [142.561096, 153.0], [149.044495, 162.0], [161.044296, 530.0], [210.059006, 147.0], [215.789597, 383.0], [297.674713, 170.0], [303.49469, 323.0], [303.514099, 187.0], [340.44809, 166.0], [381.2276, 591.0], [513.27002, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 140.0429 Da; putative annotation: N/A; putative formula: C3H4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:4153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343610", "EXTRACTSCAN": "22071", "SCANS": "22071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-2935000000-a0f8aeeb6921fa86f10d"}, "peaks": [[50.515701, 41.0], [51.417198, 42.0], [75.008499, 73.0], [79.957298, 172.0], [82.533203, 54.0], [85.029404, 134.0], [90.259697, 60.0], [92.063301, 55.0], [93.751701, 54.0], [95.014297, 76.0], [101.023903, 55.0], [103.003899, 115.0], [113.024498, 672.0], [113.060898, 82.0], [124.040901, 64.0], [131.035095, 66.0], [157.050293, 535.0], [157.087006, 82.0], [161.033096, 55.0], [175.025497, 136.0], [179.006393, 60.0], [193.035599, 378.0], [211.7435, 56.0], [225.934204, 57.0], [229.037399, 129.0], [253.072601, 93.0], [253.119095, 359.0], [259.387207, 61.0], [288.057892, 125.0], [333.029114, 257.0], [333.076813, 999.0], [333.115295, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 356.0894 Da; putative annotation: N/A; putative formula: C19H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097032_n:scan:901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343611", "EXTRACTSCAN": "22072", "SCANS": "22072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9206000000-6596778d047a94542a29"}, "peaks": [[51.2994, 100.0], [59.012402, 995.0], [64.234299, 104.0], [66.140999, 105.0], [69.517601, 98.0], [71.012497, 702.0], [79.6968, 105.0], [85.028099, 118.0], [87.007301, 689.0], [89.022903, 737.0], [101.023102, 400.0], [113.023399, 171.0], [119.0336, 203.0], [124.0158, 140.0], [159.100906, 122.0], [249.944901, 118.0], [252.353607, 121.0], [279.976196, 124.0], [310.048492, 285.0], [324.06311, 234.0], [325.071991, 448.0], [339.088409, 243.0], [340.059509, 352.0], [355.082794, 999.0], [369.134888, 267.0], [535.051025, 147.0], [567.214905, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 606.5304 Da; putative annotation: N/A; putative formula: C33H66N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.586000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray038_MX746019_negLIPIDS_12-012:scan:511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343612", "EXTRACTSCAN": "22073", "SCANS": "22073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4559002500-5307b7889df3aff4c25c"}, "peaks": [[59.013599, 320.0], [71.006401, 156.0], [89.0243, 685.0], [89.029099, 204.0], [89.031998, 179.0], [101.024002, 293.0], [113.023499, 171.0], [113.026001, 171.0], [113.031303, 155.0], [119.034302, 517.0], [131.0354, 131.0], [168.095398, 168.0], [179.057602, 526.0], [227.200195, 219.0], [227.2108, 130.0], [241.199493, 145.0], [255.2276, 145.0], [255.232605, 331.0], [268.23819, 144.0], [269.224213, 192.0], [269.247101, 344.0], [269.256897, 228.0], [270.250397, 381.0], [327.291412, 159.0], [329.142609, 152.0], [331.260895, 458.0], [331.26651, 999.0], [331.276306, 288.0], [332.2659, 395.0], [382.330505, 628.0], [382.339386, 236.0], [394.171387, 145.0], [471.317291, 205.0], [471.328888, 158.0], [520.516602, 207.0], [608.557922, 208.0], [608.577026, 144.0], [626.580505, 248.0], [665.455017, 172.0], [680.519775, 176.0], [728.600525, 144.0], [749.610107, 132.0], [765.36322, 158.0], [785.514587, 190.0], [785.524902, 169.0], [785.551697, 320.0], [785.583923, 540.0], [785.604675, 150.0], [785.619507, 175.0], [785.666077, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 694.3164 Da; putative annotation: N/A; putative formula: C33H51N4O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:2106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343613", "EXTRACTSCAN": "22074", "SCANS": "22074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-6910000000-deab2a4543723aa495e2"}, "peaks": [[61.664001, 16.0], [64.548897, 17.0], [68.555901, 59.0], [69.033302, 74.0], [72.991798, 999.0], [72.993797, 35.0], [73.562897, 16.0], [82.970497, 15.0], [83.012497, 66.0], [85.028198, 384.0], [88.233803, 15.0], [97.028198, 34.0], [99.007599, 30.0], [100.0392, 101.0], [100.4786, 17.0], [101.921997, 16.0], [112.039497, 37.0], [113.0233, 435.0], [117.018303, 21.0], [129.018295, 190.0], [132.746597, 17.0], [142.050095, 36.0], [147.029007, 118.0], [154.050095, 131.0], [159.029099, 528.0], [159.035202, 31.0], [160.582397, 18.0], [177.039795, 854.0], [181.762299, 18.0], [216.050903, 302.0], [227.475403, 18.0], [231.300293, 16.0], [240.091293, 16.0], [285.864807, 16.0], [462.493408, 18.0], [506.110809, 20.0], [545.120605, 19.0], [635.771729, 18.0], [658.294922, 22.0], [660.586304, 18.0], [802.829407, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 103.0266 Da; putative annotation: N/A; putative formula: C3H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343614", "EXTRACTSCAN": "22075", "SCANS": "22075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-6940000000-6338c20b5b6bf6ef1591"}, "peaks": [[71.0121, 197.0], [72.9916, 90.0], [73.028, 92.0], [78.0336, 72.0], [83.012802, 63.0], [83.725197, 58.0], [85.027702, 632.0], [85.071404, 71.0], [87.007004, 323.0], [95.012001, 70.0], [99.007103, 169.0], [103.001999, 133.0], [103.542999, 59.0], [113.022598, 376.0], [114.885201, 62.0], [115.002098, 398.0], [127.002098, 111.0], [129.017593, 141.0], [131.0336, 134.0], [133.465805, 75.0], [140.034103, 181.0], [144.028305, 73.0], [156.029404, 87.0], [157.012695, 210.0], [175.023895, 474.0], [215.879593, 75.0], [216.732101, 83.0], [219.013901, 999.0], [278.051788, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 194.1511 Da; putative annotation: N/A; putative formula: C13H22O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:13163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343615", "EXTRACTSCAN": "22076", "SCANS": "22076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059f-9201100000-52f6db5151a8cb4549e2"}, "peaks": [[52.091801, 243.0], [56.802399, 238.0], [59.013, 612.0], [61.987499, 304.0], [62.495701, 241.0], [64.4478, 253.0], [68.983002, 254.0], [70.056999, 254.0], [71.013, 309.0], [74.448402, 272.0], [89.024002, 618.0], [91.913597, 999.0], [101.024101, 493.0], [113.024399, 371.0], [138.950104, 282.0], [187.519608, 333.0], [316.513092, 306.0], [318.805603, 305.0], [405.263397, 344.0], [408.536987, 300.0], [475.200592, 289.0], [623.341919, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 928.5037 Da; putative annotation: N/A; putative formula: C50H77N2O10PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1107.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343616", "EXTRACTSCAN": "22077", "SCANS": "22077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rb-4911100020-b3eabe20e06d65d7eb49"}, "peaks": [[79.619301, 166.0], [84.7314, 174.0], [85.028099, 227.0], [88.185402, 173.0], [89.023201, 699.0], [91.647797, 167.0], [101.023201, 597.0], [101.0597, 167.0], [102.515297, 174.0], [110.268097, 165.0], [112.6735, 176.0], [113.023201, 645.0], [119.034203, 184.0], [130.005493, 178.0], [143.033997, 272.0], [161.045105, 446.0], [179.055099, 289.0], [225.131805, 360.0], [249.363007, 225.0], [300.455994, 190.0], [357.630188, 190.0], [460.582092, 184.0], [498.949188, 198.0], [510.435394, 183.0], [899.499023, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 666.9238 Da; putative annotation: N/A; putative formula: C19H29N3OS11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_2c:scan:6632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343617", "EXTRACTSCAN": "22078", "SCANS": "22078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9835100000-0e78088c8fbcc3d65938"}, "peaks": [[59.0126, 411.0], [60.634602, 233.0], [64.909798, 244.0], [68.340797, 226.0], [71.012604, 422.0], [72.180901, 260.0], [73.028297, 379.0], [78.957703, 971.0], [89.023102, 482.0], [101.023102, 999.0], [105.0709, 219.0], [110.789497, 259.0], [112.039001, 269.0], [113.022697, 414.0], [161.0439, 339.0], [164.422195, 278.0], [179.055298, 288.0], [191.728699, 229.0], [205.070801, 273.0], [212.555603, 244.0], [229.050705, 307.0], [238.891495, 229.0], [270.589111, 241.0], [282.468506, 254.0], [302.6474, 825.0], [312.997986, 246.0], [350.235413, 490.0], [359.654114, 257.0], [380.863007, 248.0], [386.137512, 283.0], [410.363586, 237.0], [462.676514, 229.0], [682.624878, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 46.116 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC16:scan:28186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343618", "EXTRACTSCAN": "22079", "SCANS": "22079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0950000000-2312415a7404216cdb23"}, "peaks": [[111.718498, 64.0], [138.003006, 64.0], [181.159393, 999.0], [181.161499, 973.0], [181.170105, 487.0], [181.473907, 282.0], [183.242004, 64.0], [191.058594, 64.0], [196.054703, 480.0], [197.046005, 557.0], [224.164505, 519.0], [225.026505, 64.0], [225.148102, 474.0], [225.150497, 403.0], [225.150497, 570.0], [225.553604, 141.0], [226.253403, 192.0], [228.195908, 77.0], [242.179596, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxycarbonylamino-N-acetyltryptamine (delta mass: 236.1223 Da; putative annotation: N/A; putative formula: C8H21N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343619", "EXTRACTSCAN": "22080", "SCANS": "22080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-a24e341744bb70434a74"}, "peaks": [[80.966904, 16.0], [116.932404, 26.0], [124.029404, 27.0], [142.062302, 29.0], [158.059692, 38.0], [167.036102, 46.0], [183.065796, 61.0], [188.113098, 12.0], [194.995407, 17.0], [200.087906, 25.0], [203.0811, 178.0], [215.084106, 75.0], [226.118698, 41.0], [229.097, 41.0], [231.117203, 64.0], [234.1138, 55.0], [244.080505, 28.0], [244.976807, 19.0], [246.0056, 19.0], [249.129303, 19.0], [256.1073, 29.0], [269.109406, 49.0], [269.132599, 39.0], [269.18161, 39.0], [274.120697, 999.0], [274.137085, 50.0], [283.081787, 40.0], [283.1297, 15.0], [299.036407, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carprofen (delta mass: 228.0082 Da; putative annotation: N/A; putative formula: C11H5N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_NQ_CY:scan:3444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343620", "EXTRACTSCAN": "22081", "SCANS": "22081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0090000000-35412b2d25e39cd4ee49"}, "peaks": [[56.507, 11.0], [188.017197, 20.0], [190.032196, 32.0], [200.016602, 25.0], [212.016998, 15.0], [213.024902, 329.0], [214.032898, 21.0], [217.557907, 18.0], [226.032806, 999.0], [229.997299, 92.0], [243.005203, 18.0], [244.013504, 27.0], [245.021103, 99.0], [254.002808, 17.0], [254.027893, 596.0], [269.020813, 30.0], [281.021088, 14.0], [309.016388, 19.0], [424.030792, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 27.918 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.958000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_19_Col_Amb_1h_5ul_ddms2:scan:1116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343621", "EXTRACTSCAN": "22082", "SCANS": "22082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fs-9300000000-3f27330eb33ea3fa7127"}, "peaks": [[53.318699, 234.0], [57.0336, 257.0], [59.012901, 335.0], [61.987301, 627.0], [69.103104, 202.0], [69.136803, 213.0], [71.012802, 359.0], [72.655296, 252.0], [72.992203, 501.0], [73.028503, 407.0], [73.273102, 232.0], [74.989998, 409.0], [75.007698, 999.0], [75.330299, 221.0], [77.269798, 274.0], [85.028603, 326.0], [85.628899, 227.0], [87.007797, 326.0], [94.741699, 228.0], [95.046402, 210.0], [96.929901, 236.0], [96.959099, 588.0], [99.007797, 309.0], [120.987801, 639.0], [122.633698, 258.0], [129.018402, 397.0], [129.654694, 243.0], [141.185699, 241.0], [147.029007, 900.0], [152.674103, 255.0], [189.881699, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 192.0616 Da; putative annotation: N/A; putative formula: C4H12N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:6374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343622", "EXTRACTSCAN": "22083", "SCANS": "22083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1859100000-07fd1531161d7039297c"}, "peaks": [[59.007301, 163.0], [61.988098, 54.0], [71.006897, 47.0], [89.020798, 54.0], [101.022697, 54.0], [103.038498, 47.0], [107.029503, 47.0], [109.024803, 47.0], [114.026199, 47.0], [114.994797, 47.0], [119.030899, 54.0], [128.031403, 47.0], [132.021698, 47.0], [141.017593, 47.0], [143.020706, 54.0], [150.006805, 47.0], [161.038101, 109.0], [162.040207, 47.0], [179.052505, 422.0], [180.418503, 47.0], [185.153397, 47.0], [190.484695, 47.0], [199.053406, 47.0], [205.028305, 47.0], [221.069107, 109.0], [227.037094, 47.0], [250.968704, 47.0], [251.100098, 47.0], [255.113495, 47.0], [263.069397, 47.0], [270.044708, 47.0], [273.069305, 47.0], [276.940491, 47.0], [281.081512, 163.0], [284.940002, 47.0], [293.096802, 47.0], [297.056, 47.0], [298.003906, 47.0], [305.081207, 54.0], [341.105896, 326.0], [352.933899, 54.0], [383.118896, 999.0], [384.115295, 54.0], [408.930115, 47.0], [413.152802, 47.0], [473.165588, 54.0], [489.252014, 54.0], [533.081726, 54.0], [533.269897, 54.0], [533.500427, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxynojirimycin (delta mass: 132.0118 Da; putative annotation: N/A; putative formula: C10N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:9_b1t1_double_KO:scan:902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343623", "EXTRACTSCAN": "22084", "SCANS": "22084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-1960000000-bd1d66b0bdfc871d93dc"}, "peaks": [[60.966801, 48.0], [63.130402, 41.0], [65.540001, 52.0], [80.0494, 45.0], [88.040001, 43.0], [93.033401, 58.0], [108.044502, 58.0], [112.039398, 199.0], [130.050598, 335.0], [132.055893, 105.0], [137.106903, 60.0], [142.050293, 87.0], [150.055298, 210.0], [157.063995, 73.0], [158.071304, 432.0], [160.061096, 291.0], [162.078201, 339.0], [176.046402, 76.0], [176.070801, 53.0], [202.061295, 61.0], [203.9879, 46.0], [204.065201, 61.0], [222.381195, 47.0], [222.562897, 48.0], [227.021698, 46.0], [232.141602, 47.0], [232.912994, 52.0], [250.098801, 999.0], [250.194, 43.0], [264.082703, 43.0], [294.100708, 138.0], [294.181305, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SEROTONIN (delta mass: 41.9154 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085506:UDN_BG_A_C_Blank_L_14_NEG_17Mar17_Lola-WCSH7906:scan:3465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343624", "EXTRACTSCAN": "22085", "SCANS": "22085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-0900000000-7cde7e0ab6dbbf488a37"}, "peaks": [[57.029499, 179.0], [101.157997, 373.0], [129.163193, 411.0], [159.051697, 473.0], [172.955505, 999.0], [175.081207, 531.0], [189.247192, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 37.0418 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E6_509:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343625", "EXTRACTSCAN": "22086", "SCANS": "22086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0900000000-9a75846e6cbdf5f52b48"}, "peaks": [[59.013199, 15.0], [71.013397, 12.0], [81.045303, 11.0], [83.061096, 11.0], [89.024399, 42.0], [106.041199, 19.0], [108.056602, 14.0], [114.9366, 81.0], [116.934601, 50.0], [123.901901, 24.0], [125.899902, 30.0], [127.051804, 16.0], [131.072601, 20.0], [131.082703, 492.0], [131.090195, 11.0], [148.049194, 63.0], [156.077805, 18.0], [173.104401, 266.0], [176.045303, 11.0], [178.059799, 999.0], [195.086395, 657.0], [214.832794, 38.0], [215.031799, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val-Phe (delta mass: 357.1705 Da; putative annotation: N/A; putative formula: C17H28NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:27:scan:1821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343626", "EXTRACTSCAN": "22087", "SCANS": "22087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-0759000000-6ca70f738d6b5af7c11f"}, "peaks": [[55.9981, 12.0], [67.387199, 12.0], [72.969803, 12.0], [79.493202, 15.0], [82.126999, 16.0], [107.198097, 13.0], [112.040001, 16.0], [127.050598, 79.0], [147.044403, 87.0], [164.071198, 677.0], [165.103806, 25.0], [166.087296, 33.0], [181.097504, 15.0], [198.123001, 15.0], [208.108994, 402.0], [209.093094, 213.0], [219.149902, 16.0], [226.119904, 111.0], [231.113205, 23.0], [264.437195, 13.0], [309.255615, 16.0], [330.183197, 181.0], [374.172913, 999.0], [436.739014, 13.0], [655.098328, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 128.048 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_008:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343627", "EXTRACTSCAN": "22088", "SCANS": "22088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kii-9400000000-8023b5d7841bc54c46ef"}, "peaks": [[57.033699, 276.0], [58.741901, 141.0], [59.012798, 999.0], [71.012497, 624.0], [72.991898, 491.0], [73.028297, 295.0], [75.007698, 725.0], [80.9645, 251.0], [83.013199, 238.0], [85.028, 744.0], [87.007401, 776.0], [89.024498, 216.0], [97.028099, 187.0], [101.023201, 355.0], [103.0019, 672.0], [113.022797, 649.0], [115.000702, 159.0], [117.017899, 239.0], [127.039001, 303.0], [129.017807, 597.0], [301.110107, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 28.9783 Da; putative annotation: N/A; putative formula: NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_A_Neg_MS2_rep1:scan:884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343628", "EXTRACTSCAN": "22089", "SCANS": "22089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-12f3666f5d66df95db68"}, "peaks": [[159.8564, 565.0], [160.844193, 738.0], [163.040497, 999.0], [178.052094, 869.0], [179.033798, 825.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 132.0786 Da; putative annotation: N/A; putative formula: C6H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S1_W1:scan:1038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343629", "EXTRACTSCAN": "22090", "SCANS": "22090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsi-0900000000-ad9543f226cfcf4acdb9"}, "peaks": [[85.064697, 249.0], [85.074097, 40.0], [108.0457, 90.0], [113.061096, 46.0], [122.059898, 143.0], [131.071701, 999.0], [138.056396, 76.0], [149.026093, 26.0], [150.027695, 40.0], [150.055893, 502.0], [150.064301, 79.0], [166.046204, 111.0], [168.0672, 847.0], [171.055298, 113.0], [228.091705, 130.0], [300.127411, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 99.0692 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343630", "EXTRACTSCAN": "22091", "SCANS": "22091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-4930000000-daf54bc1eca7f41ed373"}, "peaks": [[59.0126, 170.0], [71.012604, 219.0], [73.028503, 333.0], [84.044403, 122.0], [89.023102, 515.0], [116.070198, 281.0], [126.090599, 148.0], [128.034302, 212.0], [138.091202, 956.0], [156.102203, 999.0], [193.801498, 109.0], [198.076401, 167.0], [200.0923, 446.0], [218.041595, 117.0], [222.7939, 136.0], [242.103607, 135.0], [248.437897, 116.0], [260.114105, 282.0], [334.115814, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 668.2563 Da; putative annotation: N/A; putative formula: C31H40N8O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1171.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8257:scan:236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343631", "EXTRACTSCAN": "22092", "SCANS": "22092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2930540000-77a2061099ab09df00b3"}, "peaks": [[89.0243, 308.0], [99.045601, 221.0], [101.024597, 170.0], [112.987099, 93.0], [113.022797, 180.0], [113.059998, 109.0], [114.538902, 38.0], [119.033501, 208.0], [141.054306, 61.0], [143.034607, 207.0], [147.003006, 110.0], [151.030304, 102.0], [161.044296, 239.0], [166.052399, 62.0], [169.001007, 80.0], [178.057602, 58.0], [178.996902, 48.0], [179.057098, 310.0], [185.062698, 76.0], [186.995193, 87.0], [203.053101, 257.0], [205.007401, 104.0], [221.063995, 106.0], [226.113998, 44.0], [228.038895, 42.0], [239.111893, 42.0], [250.968399, 58.0], [255.063293, 98.0], [261.099915, 120.0], [281.092285, 34.0], [297.0737, 52.0], [303.107513, 70.0], [341.111603, 49.0], [363.0961, 54.0], [363.134186, 46.0], [405.144104, 84.0], [429.127411, 61.0], [454.050293, 45.0], [469.941986, 70.0], [485.15329, 999.0], [486.1315, 68.0], [495.018494, 54.0], [550.18927, 68.0], [584.862122, 71.0], [585.204285, 608.0], [586.19342, 157.0], [587.216675, 40.0], [594.083374, 72.0], [638.225098, 55.0], [836.257019, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 18.1297 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta16_7HRS_C_LIPID_072_NEG_24Mar16_Legolas_Mclass:scan:1599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343632", "EXTRACTSCAN": "22093", "SCANS": "22093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0950000000-d24074ac193931baade9"}, "peaks": [[112.094704, 150.0], [128.055801, 102.0], [138.148697, 88.0], [141.062393, 280.0], [167.165894, 195.0], [183.162003, 425.0], [184.194595, 133.0], [199.191101, 232.0], [209.079605, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 76.0314 Da; putative annotation: N/A; putative formula: C6H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_064:scan:1532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343633", "EXTRACTSCAN": "22094", "SCANS": "22094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-8900000000-9c946cad66025c607576"}, "peaks": [[53.700802, 193.0], [57.033401, 687.0], [59.012699, 999.0], [59.018299, 211.0], [71.012703, 392.0], [71.049103, 247.0], [72.991699, 990.0], [73.028801, 528.0], [83.049103, 318.0], [85.028503, 453.0], [87.007401, 761.0], [93.0317, 211.0], [95.048203, 294.0], [97.028397, 512.0], [99.043999, 272.0], [109.0644, 556.0], [111.0439, 388.0], [120.057602, 241.0], [121.063698, 629.0], [123.0439, 442.0], [125.023102, 297.0], [125.059196, 397.0], [135.080002, 584.0], [137.059402, 447.0], [137.095306, 506.0], [147.082199, 225.0], [149.060196, 298.0], [153.050507, 239.0], [163.0746, 748.0], [163.111496, 600.0], [165.053299, 257.0], [179.108002, 235.0], [189.090103, 545.0], [225.113098, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 468.3083 Da; putative annotation: N/A; putative formula: C26H44O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343634", "EXTRACTSCAN": "22095", "SCANS": "22095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mo-4910200000-208d50379dd7fda4f2e6"}, "peaks": [[50.137199, 22.0], [53.251999, 22.0], [55.018002, 18.0], [57.0336, 32.0], [59.012901, 591.0], [69.033798, 46.0], [71.013, 242.0], [71.016899, 12.0], [71.0495, 11.0], [72.992401, 44.0], [73.028702, 307.0], [75.007896, 21.0], [81.034103, 29.0], [83.013199, 16.0], [83.049698, 26.0], [85.0289, 217.0], [86.000397, 96.0], [87.008202, 243.0], [87.044502, 104.0], [89.023903, 133.0], [97.028801, 11.0], [99.0084, 21.0], [99.0448, 29.0], [101.024002, 147.0], [103.039803, 136.0], [109.029297, 26.0], [113.024399, 48.0], [115.039902, 252.0], [119.034599, 63.0], [125.0242, 16.0], [127.031502, 11.0], [127.040001, 117.0], [131.034805, 337.0], [141.091904, 937.0], [143.034698, 435.0], [145.050293, 210.0], [159.102005, 11.0], [163.061005, 592.0], [169.123199, 999.0], [187.133606, 59.0], [189.040298, 11.0], [205.071503, 730.0], [215.164902, 48.0], [247.082108, 165.0], [291.108185, 23.0], [309.119507, 12.0], [339.252991, 35.0], [451.218109, 503.0], [479.24939, 482.0], [649.381226, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 74.0888 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:9862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343635", "EXTRACTSCAN": "22096", "SCANS": "22096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0klc-9460100000-1fa1dc3a5175d3c0dd7f"}, "peaks": [[56.530701, 264.0], [59.013199, 987.0], [60.314201, 269.0], [68.622704, 345.0], [71.013298, 999.0], [71.089302, 336.0], [74.080101, 304.0], [87.580002, 308.0], [89.024399, 641.0], [91.083199, 301.0], [91.911903, 335.0], [91.914398, 418.0], [98.496902, 321.0], [101.0243, 512.0], [101.542999, 303.0], [109.639801, 302.0], [112.985703, 320.0], [143.0354, 426.0], [153.492096, 304.0], [179.107895, 603.0], [183.684296, 353.0], [215.433395, 345.0], [225.324799, 369.0], [227.035507, 401.0], [230.300293, 306.0], [236.493195, 327.0], [252.190094, 325.0], [255.030304, 355.0], [275.029114, 338.0], [283.149994, 381.0], [284.032196, 813.0], [350.108887, 365.0], [406.637299, 385.0], [415.02951, 458.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 130.0791 Da; putative annotation: N/A; putative formula: C10H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ131_neg_1:scan:820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343636", "EXTRACTSCAN": "22097", "SCANS": "22097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9730200000-cfdb0926b7cb4fd5a956"}, "peaks": [[57.033501, 250.0], [59.012901, 862.0], [69.033699, 361.0], [72.992104, 846.0], [73.028397, 434.0], [75.007698, 261.0], [76.212997, 241.0], [81.033501, 281.0], [83.0495, 322.0], [85.028603, 464.0], [87.007896, 422.0], [95.048897, 300.0], [96.959, 517.0], [97.028603, 289.0], [101.0233, 281.0], [109.064796, 264.0], [111.044098, 404.0], [113.023499, 519.0], [115.039101, 283.0], [125.024002, 375.0], [139.0392, 338.0], [145.455505, 231.0], [147.080505, 314.0], [162.837799, 294.0], [163.076599, 249.0], [169.494507, 237.0], [173.096497, 255.0], [175.112793, 274.0], [191.107101, 248.0], [201.091202, 327.0], [203.107803, 262.0], [208.437302, 254.0], [221.096603, 999.0], [245.118103, 307.0], [305.139404, 254.0], [349.170105, 306.0], [455.16391, 276.0], [481.129211, 341.0], [485.607086, 218.0], [499.148193, 893.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 220.0117 Da; putative annotation: N/A; putative formula: C9H4N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_33_HILICneg:scan:13254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343637", "EXTRACTSCAN": "22098", "SCANS": "22098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-8750090000-82b689046e730f0cae81"}, "peaks": [[59.014, 583.0], [71.014099, 455.0], [89.024498, 839.0], [101.025002, 257.0], [103.017998, 208.0], [105.588501, 147.0], [113.024803, 347.0], [116.973602, 279.0], [118.433899, 143.0], [140.1203, 163.0], [146.984406, 147.0], [221.066406, 318.0], [237.015305, 254.0], [267.491608, 142.0], [279.025085, 569.0], [380.887512, 163.0], [503.163086, 999.0], [561.115173, 969.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose (delta mass: 248.0322 Da; putative annotation: N/A; putative formula: C12H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_2:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343638", "EXTRACTSCAN": "22099", "SCANS": "22099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-9620100000-44aecc40cb7261a61a69"}, "peaks": [[57.0336, 294.0], [59.012798, 604.0], [68.865097, 156.0], [71.012802, 559.0], [72.991997, 577.0], [73.028503, 380.0], [75.007599, 335.0], [78.984398, 182.0], [80.963997, 299.0], [81.033501, 163.0], [85.028297, 650.0], [87.007698, 786.0], [87.0439, 187.0], [89.023102, 428.0], [95.012497, 169.0], [96.4869, 161.0], [97.028099, 303.0], [99.044296, 302.0], [101.023201, 273.0], [103.002899, 214.0], [109.028603, 208.0], [110.9748, 438.0], [111.007301, 286.0], [111.044098, 192.0], [111.966003, 183.0], [113.023102, 656.0], [123.043701, 202.0], [125.024101, 219.0], [127.039497, 191.0], [128.658798, 169.0], [131.034302, 180.0], [161.045303, 511.0], [161.096298, 217.0], [163.075195, 293.0], [189.091095, 340.0], [201.092194, 257.0], [205.084595, 209.0], [220.377396, 666.0], [233.117798, 296.0], [261.233612, 170.0], [383.094391, 317.0], [427.074585, 237.0], [427.134888, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:2403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343639", "EXTRACTSCAN": "22100", "SCANS": "22100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1690000000-6b834666d6c157bb000d"}, "peaks": [[50.028301, 22.0], [65.170097, 26.0], [67.770401, 24.0], [72.860802, 26.0], [74.024902, 63.0], [74.132301, 25.0], [75.539597, 26.0], [79.957703, 243.0], [80.965302, 34.0], [99.407799, 28.0], [108.022102, 78.0], [116.348, 25.0], [121.0299, 32.0], [123.0457, 183.0], [129.9729, 43.0], [130.938599, 30.0], [134.038193, 248.0], [135.045898, 204.0], [136.053299, 55.0], [139.885498, 29.0], [145.931595, 34.0], [145.968201, 38.0], [146.4216, 29.0], [149.061798, 289.0], [150.0569, 25.0], [151.064697, 37.0], [155.952499, 40.0], [165.057297, 33.0], [173.475403, 99.0], [175.845596, 26.0], [177.554001, 27.0], [193.051804, 89.0], [199.942093, 40.0], [199.999603, 30.0], [205.135498, 26.0], [210.078598, 999.0], [214.862396, 55.0], [216.088699, 32.0], [224.805496, 25.0], [229.019104, 250.0], [237.256805, 28.0], [245.013702, 130.0], [253.943298, 27.0], [290.036011, 911.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 220.058 Da; putative annotation: N/A; putative formula: C8H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_C9_658:scan:183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343640", "EXTRACTSCAN": "22101", "SCANS": "22101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3930000000-bfd78724c599b6586c57"}, "peaks": [[51.229599, 11.0], [57.033699, 41.0], [59.013, 34.0], [67.018303, 62.0], [68.3936, 11.0], [71.013298, 16.0], [75.008102, 86.0], [75.0327, 11.0], [84.803902, 14.0], [85.028999, 27.0], [87.008301, 354.0], [88.256104, 11.0], [99.0084, 20.0], [111.008698, 999.0], [115.5755, 13.0], [129.019302, 48.0], [132.144196, 13.0], [157.050705, 148.0], [165.931396, 13.0], [173.009201, 95.0], [195.050903, 385.0], [219.050903, 735.0], [298.461487, 17.0], [376.782715, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 128.0386 Da; putative annotation: N/A; putative formula: C6H9OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343641", "EXTRACTSCAN": "22102", "SCANS": "22102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0209-8911000000-72f899b52faaf51de1d5"}, "peaks": [[57.033501, 279.0], [59.012798, 762.0], [71.012802, 576.0], [72.992104, 473.0], [73.028503, 295.0], [75.007698, 688.0], [80.964203, 372.0], [83.012802, 229.0], [85.028503, 999.0], [87.007797, 603.0], [89.023399, 217.0], [95.012703, 233.0], [95.049301, 181.0], [97.028503, 187.0], [99.007797, 560.0], [99.044197, 205.0], [101.023399, 431.0], [109.028503, 208.0], [110.023697, 208.0], [111.007698, 201.0], [111.044098, 191.0], [112.015602, 195.0], [112.039398, 335.0], [113.023499, 913.0], [121.064903, 197.0], [123.044197, 226.0], [124.039398, 225.0], [125.023598, 227.0], [127.039101, 453.0], [137.059692, 224.0], [138.055099, 262.0], [143.034302, 225.0], [157.050003, 260.0], [163.075897, 198.0], [173.096603, 224.0], [174.955399, 239.0], [175.112305, 224.0], [177.076096, 541.0], [177.091507, 194.0], [191.1073, 302.0], [209.044907, 230.0], [217.087006, 228.0], [217.123703, 193.0], [218.118103, 202.0], [234.112701, 182.0], [235.097198, 217.0], [261.111298, 206.0], [322.0914, 204.0], [323.07489, 234.0], [323.11441, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 300.1369 Da; putative annotation: N/A; putative formula: C11H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343642", "EXTRACTSCAN": "22103", "SCANS": "22103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0601-9830200000-7ee216261dea548dc1a1"}, "peaks": [[57.033699, 395.0], [59.012798, 875.0], [71.012901, 392.0], [72.992203, 700.0], [73.028603, 999.0], [75.007896, 557.0], [83.012901, 255.0], [83.049301, 211.0], [85.028503, 227.0], [87.007797, 323.0], [95.049301, 180.0], [97.028603, 556.0], [99.008003, 334.0], [99.044197, 282.0], [101.023598, 296.0], [109.028397, 193.0], [111.044502, 296.0], [112.984901, 229.0], [113.024002, 184.0], [115.039703, 190.0], [115.919899, 211.0], [116.927399, 210.0], [121.065002, 189.0], [123.044701, 301.0], [125.023598, 333.0], [125.059799, 213.0], [127.039398, 213.0], [129.0186, 212.0], [139.039398, 288.0], [139.0755, 230.0], [151.039597, 397.0], [151.0755, 231.0], [153.055206, 196.0], [161.059692, 215.0], [165.055206, 426.0], [175.038803, 198.0], [175.076904, 254.0], [189.090195, 199.0], [218.963303, 889.0], [218.989502, 257.0], [229.123993, 223.0], [231.102097, 182.0], [269.118805, 241.0], [299.128113, 207.0], [299.163391, 195.0], [303.157104, 329.0], [313.145905, 265.0], [419.170197, 212.0], [463.163788, 325.0], [495.181702, 860.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 282.0161 Da; putative annotation: N/A; putative formula: C10H19O-1PS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:5842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343643", "EXTRACTSCAN": "22104", "SCANS": "22104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5821900000-67a469ec40a79fe918af"}, "peaks": [[51.066601, 42.0], [57.5849, 44.0], [59.012699, 111.0], [68.988998, 41.0], [71.012703, 228.0], [78.957901, 211.0], [81.1707, 55.0], [88.370903, 63.0], [89.023399, 120.0], [91.031197, 40.0], [101.0233, 177.0], [102.3797, 40.0], [108.625, 48.0], [113.023201, 117.0], [119.033897, 161.0], [125.701401, 41.0], [151.002701, 152.0], [161.044495, 227.0], [175.024704, 42.0], [175.223602, 43.0], [178.997803, 179.0], [179.055298, 138.0], [180.886505, 47.0], [184.3293, 46.0], [187.378296, 48.0], [190.294693, 48.0], [196.737701, 50.0], [216.329697, 136.0], [231.0289, 53.0], [234.724503, 45.0], [257.04071, 46.0], [260.764404, 47.0], [261.461395, 52.0], [293.480804, 47.0], [299.018402, 51.0], [303.506104, 84.0], [317.029785, 120.0], [339.855408, 51.0], [386.863586, 51.0], [415.233612, 390.0], [461.071899, 999.0], [461.193207, 91.0], [461.238403, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dicloran (delta mass: 34.0842 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_21:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343644", "EXTRACTSCAN": "22105", "SCANS": "22105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-5490000000-6079e89a83acd26a9095"}, "peaks": [[88.816399, 727.0], [100.089897, 34.0], [110.931999, 30.0], [132.0495, 11.0], [138.941696, 12.0], [150.765396, 86.0], [151.278107, 18.0], [153.123001, 16.0], [168.944595, 119.0], [170.005707, 24.0], [173.057404, 68.0], [178.146896, 16.0], [179.059998, 29.0], [182.946304, 15.0], [195.011093, 112.0], [197.075897, 23.0], [204.9552, 999.0], [205.5672, 22.0], [213.048203, 26.0], [214.009598, 24.0], [222.952194, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 246.1194 Da; putative annotation: N/A; putative formula: C14H18N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:7811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343645", "EXTRACTSCAN": "22106", "SCANS": "22106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-2900000000-1beab634235d972fd0af"}, "peaks": [[51.549198, 19.0], [57.513401, 22.0], [59.013802, 156.0], [64.251404, 19.0], [70.178497, 25.0], [70.1819, 96.0], [71.013702, 95.0], [83.049896, 21.0], [89.024399, 108.0], [96.960197, 21.0], [99.926102, 32.0], [101.0243, 54.0], [119.034698, 43.0], [133.029404, 48.0], [134.037201, 376.0], [135.040894, 28.0], [139.427795, 21.0], [149.060699, 512.0], [149.071503, 41.0], [150.064301, 46.0], [161.0242, 75.0], [193.050201, 999.0], [194.054398, 79.0], [199.078705, 29.0], [215.107697, 52.0], [256.998291, 23.0], [259.097687, 65.0], [289.931885, 23.0], [402.437408, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 68.0627 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S05:scan:600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343646", "EXTRACTSCAN": "22107", "SCANS": "22107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-9750000000-9baf9d30c38575f37481"}, "peaks": [[57.034801, 658.0], [59.014099, 525.0], [71.0131, 213.0], [71.049202, 75.0], [72.992401, 168.0], [73.0289, 524.0], [83.049896, 72.0], [85.029099, 109.0], [85.065804, 229.0], [87.008904, 999.0], [87.044998, 123.0], [89.024803, 167.0], [97.029404, 98.0], [97.066299, 503.0], [99.045303, 113.0], [101.060898, 73.0], [111.045601, 75.0], [112.016701, 87.0], [113.025101, 157.0], [113.061096, 252.0], [115.040497, 72.0], [115.0765, 69.0], [125.060699, 107.0], [125.097298, 133.0], [127.0401, 88.0], [127.076401, 94.0], [129.056107, 751.0], [129.092606, 229.0], [139.076706, 71.0], [141.092407, 67.0], [143.071304, 141.0], [143.107803, 131.0], [145.123505, 75.0], [159.066498, 89.0], [169.086807, 162.0], [173.119003, 159.0], [183.102005, 126.0], [185.082001, 257.0], [187.098297, 268.0], [197.080795, 67.0], [201.112106, 76.0], [213.575806, 136.0], [217.107803, 132.0], [227.093201, 252.0], [227.128296, 113.0], [244.907501, 92.0], [245.062103, 73.0], [245.102402, 898.0], [245.138596, 865.0], [245.175201, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 142.0626 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:1694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343647", "EXTRACTSCAN": "22108", "SCANS": "22108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-9542000000-83ac83fffb8b2a525a82"}, "peaks": [[53.285702, 90.0], [59.012501, 528.0], [69.262001, 635.0], [71.012497, 224.0], [73.028198, 399.0], [79.305298, 84.0], [83.890999, 82.0], [85.028099, 119.0], [93.0336, 109.0], [96.777802, 180.0], [100.174896, 92.0], [107.5709, 84.0], [111.043602, 135.0], [125.409401, 87.0], [135.081207, 93.0], [139.074203, 99.0], [141.054001, 260.0], [167.020798, 92.0], [185.080704, 503.0], [199.060593, 94.0], [227.0336, 119.0], [229.071198, 999.0], [319.082886, 396.0], [319.140015, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 106.0057 Da; putative annotation: N/A; putative formula: C6H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:3646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343648", "EXTRACTSCAN": "22109", "SCANS": "22109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0900000000-abe3793f4f1c2c23edb3"}, "peaks": [[85.027901, 178.0], [97.027802, 11.0], [101.022797, 100.0], [103.038498, 40.0], [129.017899, 999.0], [141.018295, 16.0], [147.028595, 644.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 509.25 Da; putative annotation: N/A; putative formula: C24H31N9O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_RA9_01_8259:scan:335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343649", "EXTRACTSCAN": "22110", "SCANS": "22110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l0-2921002000-5263159d25823c9258da"}, "peaks": [[71.012497, 61.0], [75.013901, 158.0], [85.029404, 403.0], [97.030098, 91.0], [99.008904, 159.0], [101.023003, 354.0], [113.023804, 366.0], [125.018898, 102.0], [129.0215, 224.0], [131.037201, 255.0], [143.039001, 120.0], [156.0298, 155.0], [157.015503, 89.0], [161.045502, 999.0], [165.054993, 64.0], [179.057999, 170.0], [181.050095, 883.0], [195.072998, 120.0], [205.068604, 117.0], [215.054092, 111.0], [221.065506, 762.0], [291.071686, 148.0], [300.154114, 56.0], [343.0979, 298.0], [344.105713, 69.0], [381.02829, 55.0], [386.042603, 56.0], [466.777496, 57.0], [467.254913, 54.0], [473.355011, 44.0], [536.991516, 87.0], [559.001709, 102.0], [587.378174, 80.0], [624.281128, 139.0], [633.724426, 60.0], [647.277588, 81.0], [647.785583, 165.0], [669.217224, 307.0], [670.206482, 110.0], [670.38562, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 394.1014 Da; putative annotation: N/A; putative formula: C17H18N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_RC11_01_8372:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343650", "EXTRACTSCAN": "22111", "SCANS": "22111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900010000-6583ed7f848991ad4579"}, "peaks": [[88.808701, 15.0], [117.035103, 71.0], [119.046997, 94.0], [147.044495, 999.0], [147.113907, 52.0], [163.039093, 304.0], [179.046402, 51.0], [185.022995, 61.0], [191.032501, 365.0], [233.031601, 36.0], [312.877502, 27.0], [355.098389, 32.0], [517.126221, 333.0], [549.276611, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 43.8936 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-14-ESIneg_01_30838:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343651", "EXTRACTSCAN": "22112", "SCANS": "22112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-2112009000-3ea9648ed10ef23f2999"}, "peaks": [[72.132599, 48.0], [79.958099, 53.0], [89.0242, 110.0], [96.9599, 610.0], [97.533699, 66.0], [101.023697, 177.0], [130.682098, 151.0], [143.047806, 64.0], [167.049698, 56.0], [179.055405, 106.0], [197.054306, 75.0], [210.082596, 67.0], [233.069794, 78.0], [254.077896, 82.0], [255.075897, 64.0], [255.814102, 75.0], [272.087585, 55.0], [272.797485, 90.0], [273.760406, 78.0], [304.064087, 72.0], [306.075012, 381.0], [306.958099, 74.0], [308.067688, 55.0], [338.056213, 104.0], [347.108398, 66.0], [366.896088, 82.0], [383.114594, 147.0], [485.153198, 118.0], [547.032288, 86.0], [610.801697, 64.0], [611.144226, 999.0], [611.416199, 83.0], [612.149475, 286.0], [612.462219, 104.0], [613.143982, 128.0], [613.282288, 48.0], [613.783813, 68.0], [614.775818, 51.0], [615.006104, 82.0], [664.415405, 64.0], [665.172119, 68.0], [665.211792, 798.0], [665.73877, 64.0], [665.860107, 49.0], [666.218506, 118.0], [666.612671, 51.0], [667.215271, 78.0], [668.015381, 71.0], [708.933105, 64.0], [709.107605, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 30.0113 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S2_W1:scan:404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343652", "EXTRACTSCAN": "22113", "SCANS": "22113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-aeaf17cdba845624289e"}, "peaks": [[59.015999, 179.0], [94.029602, 377.0], [108.044098, 444.0], [122.063698, 515.0], [126.0392, 349.0], [137.024506, 364.0], [138.029297, 411.0], [150.057098, 999.0], [153.064301, 384.0], [154.073105, 386.0], [198.023895, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 363.1173 Da; putative annotation: N/A; putative formula: C15H25NO5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_007:scan:1316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343653", "EXTRACTSCAN": "22114", "SCANS": "22114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-4930000000-b8acec99b0cad72b74c5"}, "peaks": [[53.245499, 82.0], [55.017899, 96.0], [59.012699, 217.0], [71.012604, 312.0], [73.028503, 226.0], [83.012703, 169.0], [85.028397, 148.0], [89.023102, 214.0], [101.022697, 741.0], [103.038803, 93.0], [113.022797, 589.0], [115.001999, 239.0], [117.017502, 263.0], [127.038399, 166.0], [157.013, 241.0], [159.029602, 125.0], [175.023407, 212.0], [207.049301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 162.0526 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343654", "EXTRACTSCAN": "22115", "SCANS": "22115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-2956520000-8508d41ae64fe71845c8"}, "peaks": [[78.959396, 72.0], [85.031197, 164.0], [89.026901, 175.0], [96.969803, 270.0], [97.027603, 88.0], [99.011002, 59.0], [101.027397, 380.0], [113.023499, 566.0], [119.0355, 234.0], [131.041595, 186.0], [145.098297, 205.0], [155.079102, 74.0], [161.047104, 365.0], [161.057205, 150.0], [176.932693, 177.0], [179.0578, 396.0], [187.110001, 61.0], [194.945297, 103.0], [198.902405, 94.0], [217.119598, 262.0], [221.065201, 999.0], [231.119202, 68.0], [245.033295, 70.0], [260.009094, 72.0], [263.071014, 96.0], [271.018707, 98.0], [277.041199, 74.0], [300.839996, 231.0], [307.152405, 675.0], [341.098114, 55.0], [349.059113, 83.0], [367.062012, 255.0], [374.153412, 215.0], [374.868988, 115.0], [383.096588, 87.0], [383.128113, 478.0], [387.068207, 87.0], [402.788788, 652.0], [402.816101, 134.0], [413.184906, 90.0], [420.769501, 91.0], [420.788788, 289.0], [420.80719, 61.0], [425.134796, 275.0], [438.745789, 93.0], [456.827301, 158.0], [478.765686, 130.0], [503.133514, 166.0], [503.171692, 299.0], [503.206909, 382.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 292.059 Da; putative annotation: N/A; putative formula: C7H12N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301356_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_2_Neg:scan:486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343655", "EXTRACTSCAN": "22116", "SCANS": "22116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8910100000-e2161d9d72d6079da820"}, "peaks": [[57.033699, 396.0], [59.012901, 841.0], [71.013, 349.0], [72.992302, 829.0], [73.028603, 355.0], [79.956497, 265.0], [80.964302, 530.0], [83.049301, 237.0], [85.028603, 568.0], [87.007896, 765.0], [95.0494, 334.0], [96.959396, 501.0], [97.028702, 388.0], [97.065201, 281.0], [99.008102, 348.0], [99.044403, 260.0], [101.023499, 341.0], [109.065002, 363.0], [111.044197, 426.0], [113.023598, 368.0], [115.039101, 315.0], [121.065102, 368.0], [123.044296, 355.0], [123.080597, 243.0], [125.023598, 320.0], [125.059799, 251.0], [135.044205, 229.0], [135.080795, 317.0], [137.060196, 347.0], [139.0392, 331.0], [147.080902, 288.0], [149.096497, 244.0], [151.075897, 239.0], [161.059799, 232.0], [161.096695, 283.0], [163.075806, 292.0], [165.054504, 245.0], [173.096802, 248.0], [175.025696, 242.0], [175.076401, 338.0], [177.091705, 241.0], [189.091507, 315.0], [203.107697, 290.0], [203.143997, 237.0], [229.123306, 336.0], [247.134293, 256.0], [317.102905, 226.0], [335.114288, 278.0], [441.1409, 383.0], [485.132599, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 2.3754 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S051:scan:2899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343656", "EXTRACTSCAN": "22117", "SCANS": "22117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0109000000-1b328de2a7d8ab729d72"}, "peaks": [[101.023201, 82.0], [103.040398, 17.0], [113.025398, 87.0], [128.033401, 193.0], [131.033401, 19.0], [143.033295, 39.0], [157.034607, 41.0], [179.051804, 32.0], [181.070206, 88.0], [191.052795, 23.0], [195.064102, 46.0], [239.071899, 25.0], [339.033997, 418.0], [339.093201, 999.0], [340.047607, 120.0], [340.115387, 150.0], [341.092102, 418.0], [341.117889, 90.0], [342.071686, 90.0], [343.069305, 75.0], [343.124115, 843.0], [344.133087, 91.0], [345.090393, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 709.4123 Da; putative annotation: N/A; putative formula: C32H55N9O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.468000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SPC-WM_n:scan:4833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343657", "EXTRACTSCAN": "22118", "SCANS": "22118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-3921010000-384e7362c2a0d3b3d74b"}, "peaks": [[76.868301, 212.0], [79.915802, 190.0], [88.0989, 188.0], [89.023499, 999.0], [101.023598, 901.0], [113.023697, 934.0], [119.034103, 394.0], [143.0345, 360.0], [152.995895, 276.0], [161.046005, 224.0], [178.882797, 281.0], [191.204407, 209.0], [195.123398, 214.0], [196.894302, 645.0], [221.707306, 201.0], [234.911301, 217.0], [281.248993, 345.0], [283.266296, 412.0], [305.042389, 578.0], [362.298401, 224.0], [542.225586, 221.0], [561.086426, 237.0], [564.535217, 356.0], [631.991516, 224.0], [784.436401, 302.0], [888.63678, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 2.3606 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S051:scan:7378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343658", "EXTRACTSCAN": "22119", "SCANS": "22119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0159000000-ccfe13cd5eedc53a5290"}, "peaks": [[113.025398, 112.0], [121.028999, 58.0], [154.063004, 65.0], [170.035797, 68.0], [190.998093, 73.0], [227.080597, 79.0], [259.095398, 85.0], [269.12851, 86.0], [277.080505, 87.0], [287.070892, 356.0], [288.034302, 398.0], [293.116608, 270.0], [295.070587, 180.0], [303.06839, 774.0], [328.1409, 475.0], [329.084686, 95.0], [329.107697, 286.0], [329.14621, 999.0], [331.099609, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 422.1425 Da; putative annotation: N/A; putative formula: C22H24N4OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE:scan:714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343659", "EXTRACTSCAN": "22120", "SCANS": "22120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-5921000000-ce9d2942b820426a0b84"}, "peaks": [[59.012699, 606.0], [63.431499, 341.0], [71.013, 452.0], [73.028503, 483.0], [83.012497, 443.0], [101.023399, 815.0], [113.023903, 485.0], [133.048706, 395.0], [168.733505, 343.0], [175.059799, 879.0], [180.458496, 410.0], [182.206802, 412.0], [185.107193, 406.0], [220.569, 999.0], [319.671295, 396.0], [351.129395, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 865.6976 Da; putative annotation: N/A; putative formula: C59H87N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1044.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343660", "EXTRACTSCAN": "22121", "SCANS": "22121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-3901001000-4c6a91294e1ada785437"}, "peaks": [[89.023499, 922.0], [97.0289, 115.0], [101.023399, 999.0], [113.023399, 635.0], [119.034302, 310.0], [143.033905, 250.0], [149.353897, 103.0], [159.209106, 93.0], [161.044998, 209.0], [179.055603, 236.0], [221.082794, 124.0], [305.02829, 204.0], [305.065887, 223.0], [316.955505, 102.0], [415.4599, 109.0], [582.269775, 127.0], [674.643921, 224.0], [683.347229, 135.0], [957.994019, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 7-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 59.0105 Da; putative annotation: N/A; putative formula: HN3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:10785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343661", "EXTRACTSCAN": "22122", "SCANS": "22122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-a81ad06bee4b3f11c369"}, "peaks": [[89.038597, 17.0], [105.037804, 136.0], [122.061501, 29.0], [133.025101, 225.0], [133.033997, 41.0], [134.035797, 82.0], [177.016907, 71.0], [203.1465, 25.0], [206.057297, 999.0], [221.078995, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:205060 (delta mass: 103.03 Da; putative annotation: N/A; putative formula: C2H6N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:12212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343662", "EXTRACTSCAN": "22123", "SCANS": "22123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0980000000-38fb9509ad159e845332"}, "peaks": [[91.019699, 12.0], [91.055702, 115.0], [107.051903, 53.0], [108.021004, 26.0], [123.044601, 56.0], [124.013199, 14.0], [134.034698, 243.0], [135.043594, 999.0], [149.057907, 101.0], [160.841095, 81.0], [163.038406, 122.0], [181.092194, 17.0], [193.069107, 106.0], [208.056396, 73.0], [209.059204, 92.0], [210.070496, 267.0], [211.079102, 148.0], [224.082108, 95.0], [225.083206, 143.0], [225.096603, 95.0], [226.100494, 827.0], [241.126602, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 153.1725 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P65:scan:6345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343663", "EXTRACTSCAN": "22124", "SCANS": "22124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0229000000-03e128f78df56034c726"}, "peaks": [[134.063004, 634.0], [141.632996, 85.0], [197.432098, 85.0], [207.479004, 85.0], [212.776703, 85.0], [260.201111, 204.0], [260.780701, 85.0], [260.906403, 85.0], [288.43631, 265.0], [305.185913, 412.0], [305.213593, 829.0], [305.2164, 999.0], [305.241394, 507.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 111.0318 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_86RM_GW-11047-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run835:scan:5090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343664", "EXTRACTSCAN": "22125", "SCANS": "22125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-0960000000-d4bfa7f713b46aacae15"}, "peaks": [[71.013496, 13.0], [75.012398, 26.0], [77.028099, 10.0], [101.024101, 34.0], [108.042397, 584.0], [128.035294, 999.0], [168.065994, 15.0], [170.046005, 79.0], [192.065796, 12.0], [200.056503, 787.0], [208.098495, 40.0], [212.056595, 32.0], [230.066895, 53.0], [242.066406, 13.0], [254.066895, 33.0], [272.078308, 40.0], [290.0896, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 175.1719 Da; putative annotation: N/A; putative formula: C13H21NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank01_neg:scan:7308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343665", "EXTRACTSCAN": "22126", "SCANS": "22126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-6955000000-d38f581adfd84cd9772f"}, "peaks": [[50.9813, 108.0], [60.462898, 104.0], [65.847198, 110.0], [71.013397, 317.0], [74.0215, 107.0], [87.5438, 111.0], [89.0242, 709.0], [89.231499, 106.0], [101.0242, 141.0], [102.881699, 108.0], [113.012299, 113.0], [113.0242, 222.0], [136.317093, 112.0], [141.598694, 106.0], [143.034195, 134.0], [145.200302, 115.0], [155.071106, 564.0], [161.045197, 277.0], [173.962296, 188.0], [184.133606, 163.0], [188.772202, 130.0], [207.971802, 386.0], [221.996201, 111.0], [242.176498, 178.0], [243.650604, 130.0], [246.619904, 111.0], [264.157104, 152.0], [274.713715, 120.0], [292.190613, 152.0], [292.227692, 161.0], [310.901886, 187.0], [333.606293, 118.0], [354.203003, 999.0], [354.2276, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 91.0352 Da; putative annotation: N/A; putative formula: CH5N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D53_NEG:scan:2513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343666", "EXTRACTSCAN": "22127", "SCANS": "22127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-8900000000-240fbfdfe371b788fa08"}, "peaks": [[50.491199, 181.0], [51.676399, 207.0], [66.906502, 199.0], [71.013496, 999.0], [71.928101, 193.0], [72.016701, 502.0], [86.723701, 237.0], [89.023697, 838.0], [90.0271, 380.0], [101.023598, 480.0], [102.027199, 281.0], [113.024101, 313.0], [114.0271, 364.0], [119.034203, 270.0], [120.037498, 263.0], [139.025497, 235.0], [149.829498, 202.0], [150.052704, 194.0], [150.190704, 199.0], [152.703201, 200.0], [155.558304, 235.0], [164.182205, 209.0], [169.599899, 271.0], [176.408493, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 268.0945 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_29RZM_BESC-331-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run548:scan:1132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343667", "EXTRACTSCAN": "22128", "SCANS": "22128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-2790100000-9f0f4a5ad806b7331902"}, "peaks": [[71.013702, 64.0], [73.568199, 15.0], [83.601898, 18.0], [83.884201, 17.0], [84.993103, 16.0], [89.024399, 449.0], [101.0243, 80.0], [113.024597, 50.0], [119.035004, 120.0], [123.045303, 82.0], [130.694, 15.0], [131.035294, 24.0], [141.998001, 16.0], [143.035202, 39.0], [147.891098, 15.0], [147.899506, 32.0], [147.908096, 43.0], [147.917694, 55.0], [147.926193, 28.0], [147.936401, 24.0], [147.945099, 18.0], [153.055695, 76.0], [161.0383, 30.0], [161.045593, 581.0], [161.082108, 61.0], [162.8255, 16.0], [173.497894, 26.0], [174.955902, 45.0], [179.056107, 311.0], [194.747696, 17.0], [199.658295, 17.0], [202.078796, 794.0], [202.095901, 116.0], [202.100693, 99.0], [237.958801, 16.0], [285.098114, 999.0], [285.112091, 19.0], [285.116486, 35.0], [323.098511, 117.0], [441.779785, 17.0], [447.115112, 67.0], [447.151306, 153.0], [447.186798, 27.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 402.1167 Da; putative annotation: 3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-2-methylpyran-4-one; putative formula: C17H22O11)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:51_4_prat_PB_SAMPLE_WT_SY_7_H2_Neg:scan:2457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343668", "EXTRACTSCAN": "22129", "SCANS": "22129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-5900600000-fc6a9c0fd8e266063a14"}, "peaks": [[71.012398, 196.0], [71.529198, 16.0], [73.028, 162.0], [74.158798, 15.0], [74.361397, 17.0], [83.012398, 43.0], [85.028198, 96.0], [89.023102, 69.0], [95.012299, 23.0], [96.877502, 19.0], [97.028099, 168.0], [99.007401, 324.0], [99.043602, 50.0], [101.023003, 388.0], [113.023201, 152.0], [125.023102, 905.0], [127.050003, 26.0], [128.034195, 37.0], [131.033798, 37.0], [143.033905, 43.0], [159.029099, 28.0], [160.041595, 20.0], [161.044403, 185.0], [190.053604, 30.0], [191.054596, 49.0], [203.054901, 53.0], [287.079102, 21.0], [293.088593, 34.0], [401.107513, 32.0], [419.11969, 999.0], [433.441406, 22.0], [461.130402, 285.0], [501.161407, 57.0], [563.164978, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 765.4082 Da; putative annotation: N/A; putative formula: C35H63N3O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "926.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343669", "EXTRACTSCAN": "22130", "SCANS": "22130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2920000000-7199347f0e44a4ef9842"}, "peaks": [[68.260597, 187.0], [71.012398, 185.0], [73.028099, 162.0], [83.0121, 54.0], [89.022903, 104.0], [90.938904, 53.0], [97.028, 118.0], [101.023102, 966.0], [103.038696, 76.0], [113.023102, 60.0], [137.266907, 58.0], [143.033798, 199.0], [161.044601, 999.0], [163.060806, 312.0], [201.110199, 51.0], [205.070694, 104.0], [235.589493, 51.0], [247.082306, 471.0], [325.114594, 185.0], [325.71991, 55.0], [401.122589, 86.0], [440.2146, 58.0], [632.869873, 57.0], [926.450623, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 187.0853 Da; putative annotation: N/A; putative formula: C9H17NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_13_HILICneg:scan:10520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343670", "EXTRACTSCAN": "22131", "SCANS": "22131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9815000000-7c0200c4a948c6bb6a2f"}, "peaks": [[48.514599, 239.0], [49.0616, 195.0], [49.2369, 189.0], [59.014, 599.0], [69.2528, 229.0], [75.411499, 218.0], [89.024498, 296.0], [101.023903, 274.0], [109.030403, 212.0], [119.035103, 307.0], [124.007301, 327.0], [156.066895, 212.0], [179.055496, 282.0], [187.239899, 216.0], [224.918106, 235.0], [330.315704, 234.0], [366.157501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 379.1247 Da; putative annotation: N/A; putative formula: C15H21N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "572.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343671", "EXTRACTSCAN": "22132", "SCANS": "22132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-4921000000-d238350b27b92cc700a4"}, "peaks": [[59.013, 224.0], [66.741402, 83.0], [71.013, 123.0], [72.992203, 377.0], [77.814796, 92.0], [89.023499, 171.0], [101.712799, 120.0], [113.023201, 269.0], [128.034302, 999.0], [185.056702, 156.0], [188.0923, 462.0], [193.033997, 208.0], [238.080795, 106.0], [239.067093, 302.0], [239.921402, 116.0], [306.201385, 130.0], [337.077393, 178.0], [355.086914, 117.0], [428.174988, 120.0], [572.19043, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 116.0107 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343672", "EXTRACTSCAN": "22133", "SCANS": "22133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ej-7904000000-16475cbd46968af272ae"}, "peaks": [[57.354, 46.0], [59.012798, 144.0], [61.664101, 40.0], [62.636501, 43.0], [68.674301, 44.0], [71.0131, 96.0], [71.8927, 38.0], [72.371101, 46.0], [72.992302, 132.0], [73.028503, 66.0], [73.047997, 41.0], [75.007797, 132.0], [85.028503, 47.0], [87.007797, 666.0], [89.023697, 113.0], [96.968399, 54.0], [99.007599, 124.0], [100.848099, 40.0], [101.024101, 53.0], [105.9459, 39.0], [111.008003, 68.0], [113.023201, 49.0], [115.002403, 67.0], [117.018097, 81.0], [128.033798, 63.0], [129.018402, 135.0], [130.997498, 236.0], [133.013397, 268.0], [135.029205, 154.0], [146.0439, 48.0], [191.019394, 135.0], [195.050903, 744.0], [195.069901, 91.0], [237.061295, 61.0], [267.071594, 79.0], [311.061615, 999.0], [311.22171, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 135.7356 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:3834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343673", "EXTRACTSCAN": "22134", "SCANS": "22134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9000000000-66a96195993a7af0dea8"}, "peaks": [[58.005402, 64.0], [58.0056, 89.0], [58.005798, 76.0], [59.012901, 84.0], [59.0131, 164.0], [59.013302, 244.0], [59.013599, 231.0], [59.013802, 145.0], [59.014, 65.0], [71.012604, 80.0], [71.012901, 282.0], [71.013199, 608.0], [71.013397, 958.0], [71.013702, 999.0], [71.014, 660.0], [71.014297, 332.0], [71.014603, 95.0], [72.992302, 66.0], [72.992599, 122.0], [72.992897, 171.0], [72.993103, 146.0], [72.993401, 88.0], [78.917999, 86.0], [78.918297, 174.0], [78.918602, 265.0], [78.918999, 257.0], [78.919296, 163.0], [78.919601, 76.0], [80.915802, 196.0], [80.916199, 467.0], [80.916496, 759.0], [80.916901, 850.0], [80.917198, 587.0], [80.917503, 312.0], [80.9179, 95.0], [89.023399, 136.0], [89.023804, 290.0], [89.0242, 454.0], [89.024597, 464.0], [89.025002, 303.0], [89.025398, 150.0], [96.959396, 118.0], [96.959801, 182.0], [96.960297, 180.0], [96.960701, 116.0], [113.024399, 76.0], [224.7612, 109.0], [224.762802, 153.0], [224.764404, 131.0], [224.766006, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 408.06 Da; putative annotation: N/A; putative formula: C12H18N4O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:5964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343674", "EXTRACTSCAN": "22135", "SCANS": "22135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2932301100-e4fb79abd5e2ef86d447"}, "peaks": [[73.027298, 250.0], [77.848297, 107.0], [89.017998, 125.0], [97.028503, 250.0], [101.022499, 500.0], [119.029099, 250.0], [141.010406, 107.0], [151.396805, 107.0], [161.039307, 999.0], [161.465805, 107.0], [162.213104, 107.0], [179.049805, 812.0], [181.743393, 107.0], [221.063797, 250.0], [227.076096, 107.0], [263.070099, 375.0], [281.093903, 375.0], [286.137512, 107.0], [292.140503, 107.0], [305.091492, 107.0], [309.044189, 107.0], [311.070892, 107.0], [313.174011, 107.0], [325.170013, 107.0], [329.020813, 107.0], [341.116486, 250.0], [381.003693, 107.0], [407.036499, 125.0], [407.192413, 125.0], [410.998596, 107.0], [413.218292, 107.0], [431.053497, 107.0], [442.966705, 107.0], [465.022614, 107.0], [467.076599, 250.0], [496.226807, 107.0], [526.958984, 107.0], [551.17572, 107.0], [590.9953, 107.0], [639.017029, 107.0], [651.135193, 107.0], [658.929688, 107.0], [683.51709, 107.0], [689.202026, 107.0], [727.86853, 107.0], [749.025696, 107.0], [749.225708, 107.0], [749.425781, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 42.0124 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:5445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343675", "EXTRACTSCAN": "22136", "SCANS": "22136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-7791000000-70adf045725265086b2c"}, "peaks": [[59.0163, 108.0], [78.955597, 999.0], [96.969803, 108.0], [111.015297, 93.0], [114.038597, 93.0], [120.966301, 108.0], [121.842697, 93.0], [132.987396, 93.0], [134.986694, 93.0], [138.975296, 217.0], [143.074097, 93.0], [148.082901, 93.0], [174.986099, 93.0], [196.582596, 93.0], [198.637207, 93.0], [222.997192, 93.0], [225.022797, 108.0], [240.006607, 93.0], [241.015793, 542.0], [241.212204, 217.0], [248.962997, 217.0], [254.959305, 93.0], [255.233093, 93.0], [301.056, 217.0], [301.1633, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 124.0527 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_080:scan:1377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343676", "EXTRACTSCAN": "22137", "SCANS": "22137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9600000000-96974cb183dabd448860"}, "peaks": [[56.617298, 369.0], [57.033798, 555.0], [59.012901, 999.0], [62.7845, 364.0], [71.013702, 347.0], [72.992302, 831.0], [83.049599, 434.0], [85.028297, 598.0], [87.008102, 435.0], [97.028099, 501.0], [99.044098, 434.0], [109.064499, 462.0], [121.064201, 571.0], [123.043602, 544.0], [123.080597, 518.0], [137.058395, 437.0], [137.096207, 588.0], [165.089996, 550.0], [179.068405, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 242.1524 Da; putative annotation: N/A; putative formula: C13H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_6_T10_NEG:scan:1703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343677", "EXTRACTSCAN": "22138", "SCANS": "22138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-4d8000385536ed1b63f8"}, "peaks": [[55.018299, 107.0], [57.033501, 93.0], [57.033901, 124.0], [57.034302, 97.0], [58.005299, 92.0], [59.012402, 121.0], [59.012901, 211.0], [59.013302, 272.0], [59.013699, 209.0], [59.014198, 122.0], [71.011703, 111.0], [71.012199, 383.0], [71.012802, 709.0], [71.013397, 999.0], [71.013901, 857.0], [71.014503, 519.0], [71.015099, 209.0], [72.991798, 147.0], [72.992401, 230.0], [72.992996, 232.0], [72.993599, 152.0], [73.028603, 155.0], [73.029198, 201.0], [73.0298, 159.0], [73.030403, 93.0], [83.013397, 119.0], [83.014099, 125.0], [85.027603, 123.0], [85.028297, 257.0], [85.029099, 396.0], [85.0298, 387.0], [85.030602, 249.0], [85.031303, 120.0], [87.009102, 99.0], [87.045303, 91.0], [89.023003, 125.0], [89.023804, 208.0], [89.024597, 239.0], [89.025398, 166.0], [101.022499, 247.0], [101.023399, 423.0], [101.024399, 524.0], [101.025398, 389.0], [101.026299, 221.0], [113.021698, 101.0], [113.022903, 206.0], [113.024002, 318.0], [113.0252, 312.0], [113.026299, 197.0], [113.027397, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 224.1416 Da; putative annotation: N/A; putative formula: C13H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G9:scan:919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343678", "EXTRACTSCAN": "22139", "SCANS": "22139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9702000000-1cb9d4fcfefeaae4ac4b"}, "peaks": [[50.053101, 88.0], [57.033798, 189.0], [59.013199, 999.0], [73.029099, 349.0], [83.049797, 222.0], [83.852997, 96.0], [85.029198, 433.0], [87.0448, 484.0], [97.029503, 107.0], [99.044998, 346.0], [99.744499, 105.0], [101.060501, 109.0], [111.046097, 128.0], [111.082199, 132.0], [113.0242, 185.0], [113.060204, 140.0], [115.040398, 208.0], [118.464203, 108.0], [125.060799, 442.0], [125.097397, 317.0], [127.647102, 98.0], [171.103394, 164.0], [187.097305, 655.0], [189.783493, 111.0], [197.120102, 213.0], [209.1194, 135.0], [297.172394, 149.0], [301.83371, 131.0], [357.189087, 672.0], [357.230988, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 116.0627 Da; putative annotation: N/A; putative formula: C9H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ150_neg_1:scan:1322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343679", "EXTRACTSCAN": "22140", "SCANS": "22140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8910200000-61860a107769770b2cde"}, "peaks": [[57.033699, 314.0], [59.012798, 746.0], [69.033501, 212.0], [71.012901, 351.0], [72.992203, 627.0], [73.028702, 545.0], [75.007698, 211.0], [80.964203, 208.0], [83.0494, 243.0], [85.028503, 458.0], [87.007896, 625.0], [95.0495, 230.0], [96.959099, 251.0], [97.064903, 224.0], [99.007401, 262.0], [99.044296, 245.0], [101.023697, 222.0], [109.065002, 279.0], [111.044197, 354.0], [113.023499, 324.0], [115.038902, 202.0], [116.927803, 199.0], [121.065002, 284.0], [123.080704, 314.0], [125.023697, 195.0], [125.059898, 271.0], [133.065399, 213.0], [137.059998, 196.0], [139.039597, 248.0], [139.075104, 191.0], [141.055298, 192.0], [149.059998, 267.0], [149.096695, 212.0], [151.076202, 330.0], [153.091293, 190.0], [163.076096, 224.0], [165.055405, 232.0], [165.091904, 259.0], [175.112305, 227.0], [189.127197, 209.0], [193.087402, 240.0], [203.143997, 211.0], [225.080704, 293.0], [291.161011, 230.0], [335.151001, 199.0], [379.134186, 220.0], [423.168793, 255.0], [441.135406, 239.0], [467.157013, 254.0], [485.127899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Fumaritine N-oxide (delta mass: 32.0256 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:7194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343680", "EXTRACTSCAN": "22141", "SCANS": "22141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1139000000-8279575dee015faf25fb"}, "peaks": [[58.7136, 38.0], [59.754501, 39.0], [69.795898, 37.0], [72.501198, 39.0], [80.095001, 41.0], [81.006699, 36.0], [81.738098, 36.0], [107.043404, 39.0], [131.220703, 36.0], [146.609894, 41.0], [192.163803, 43.0], [192.477097, 47.0], [216.908798, 84.0], [229.524796, 41.0], [236.028702, 43.0], [250.160004, 41.0], [282.077087, 97.0], [283.084595, 145.0], [284.093109, 104.0], [296.092896, 99.0], [310.108307, 180.0], [311.116302, 496.0], [315.073792, 46.0], [355.105011, 81.0], [370.129486, 999.0], [402.086395, 69.0], [402.153992, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 148.121 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:4730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343681", "EXTRACTSCAN": "22142", "SCANS": "22142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0912000000-d91265e68e889c46d6e6"}, "peaks": [[60.297401, 18.0], [61.474998, 16.0], [65.7052, 17.0], [72.4785, 18.0], [86.256798, 22.0], [87.879097, 18.0], [92.062599, 49.0], [109.016899, 206.0], [116.071899, 165.0], [127.0513, 28.0], [128.035797, 43.0], [129.103394, 539.0], [152.071594, 98.0], [183.114594, 53.0], [196.061493, 999.0], [209.093704, 40.0], [215.617203, 23.0], [226.120193, 72.0], [227.103806, 174.0], [276.152008, 27.0], [282.183289, 72.0], [311.200409, 24.0], [326.136292, 37.0], [326.171387, 381.0], [326.208099, 29.0], [344.182587, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 251.0644 Da; putative annotation: N/A; putative formula: C3H10N9O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:1051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343682", "EXTRACTSCAN": "22143", "SCANS": "22143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9621000000-d83a1c8e32a75d57cf23"}, "peaks": [[58.868301, 164.0], [59.013199, 489.0], [70.2034, 147.0], [71.013298, 479.0], [76.589699, 167.0], [89.0242, 999.0], [91.915199, 302.0], [92.582199, 164.0], [98.029404, 153.0], [101.024597, 333.0], [104.466202, 151.0], [113.024597, 459.0], [119.035103, 502.0], [189.093002, 643.0], [295.133514, 981.0], [357.786804, 240.0], [389.322113, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 614.9752 Da; putative annotation: N/A; putative formula: C23H17N7O2S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:7667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343683", "EXTRACTSCAN": "22144", "SCANS": "22144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kj-9812100000-f58a8c308ebec1a8ea65"}, "peaks": [[71.012398, 421.0], [72.991699, 263.0], [73.028198, 77.0], [74.0233, 149.0], [75.007301, 507.0], [79.955902, 307.0], [80.963699, 73.0], [85.028, 730.0], [87.007301, 180.0], [89.022903, 131.0], [92.926498, 80.0], [95.012398, 132.0], [96.958702, 870.0], [99.007301, 196.0], [100.039001, 86.0], [101.022903, 71.0], [102.955399, 173.0], [103.002197, 102.0], [112.9842, 309.0], [113.023003, 999.0], [115.001999, 80.0], [117.018097, 73.0], [118.964897, 183.0], [124.006104, 80.0], [129.018204, 72.0], [146.960098, 257.0], [154.9953, 77.0], [158.117599, 529.0], [158.977203, 75.0], [164.926193, 80.0], [174.9552, 428.0], [175.023697, 208.0], [193.034607, 103.0], [200.128494, 407.0], [256.086914, 88.0], [284.081787, 141.0], [329.159698, 78.0], [335.222107, 507.0], [336.224915, 119.0], [355.156708, 98.0], [369.173187, 105.0], [397.169189, 75.0], [420.242004, 193.0], [448.274994, 105.0], [464.301392, 91.0], [465.177399, 92.0], [483.261108, 102.0], [509.279297, 98.0], [511.254089, 105.0], [672.30658, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 96.0207 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0014_MX746106_negBA_33-033:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343684", "EXTRACTSCAN": "22145", "SCANS": "22145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i3-1971000000-7dfe50f911c5cef33c14"}, "peaks": [[71.013496, 101.0], [72.993797, 103.0], [85.029099, 56.0], [87.009598, 37.0], [99.007797, 231.0], [101.021599, 79.0], [111.009804, 402.0], [113.026299, 376.0], [125.024101, 66.0], [129.018799, 631.0], [129.030396, 45.0], [131.041107, 158.0], [141.013397, 72.0], [141.020996, 356.0], [143.026505, 24.0], [143.035202, 157.0], [159.030106, 999.0], [171.035797, 129.0], [201.034805, 158.0], [201.047897, 186.0], [229.021606, 30.0], [229.300903, 120.0], [229.466705, 150.0], [229.705994, 90.0], [229.921906, 229.0], [230.106003, 30.0], [231.5784, 120.0], [231.8284, 120.0], [232.041, 90.0], [232.433502, 60.0], [232.641098, 120.0], [233.946594, 60.0], [243.050507, 439.0], [261.062988, 798.0], [261.078705, 64.0], [303.064209, 103.0], [321.091003, 646.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl indole-4-carboxylate (delta mass: 464.3152 Da; putative annotation: N/A; putative formula: C28H40N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "638.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_9:scan:3398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343685", "EXTRACTSCAN": "22146", "SCANS": "22146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0200190000-7fbe5c703d5583b726e8"}, "peaks": [[115.038696, 838.0], [116.046402, 967.0], [126.780296, 107.0], [154.998703, 107.0], [169.751801, 107.0], [209.246307, 107.0], [253.985703, 107.0], [302.719208, 107.0], [448.396515, 107.0], [481.325806, 677.0], [578.325684, 387.0], [578.348694, 473.0], [578.348694, 827.0], [578.348694, 999.0], [578.352478, 473.0], [578.352478, 516.0], [578.360107, 591.0], [578.360107, 655.0], [579.327393, 558.0], [579.338806, 279.0], [579.346497, 698.0], [579.350281, 494.0], [625.949219, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 122.9628 Da; putative annotation: N/A; putative formula: CHNO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343686", "EXTRACTSCAN": "22147", "SCANS": "22147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-043cf915668c0472a370"}, "peaks": [[79.955902, 75.0], [80.963799, 18.0], [93.033302, 14.0], [96.958603, 22.0], [131.049103, 20.0], [135.0439, 70.0], [149.059296, 31.0], [159.044296, 74.0], [161.023697, 31.0], [162.031601, 33.0], [175.040207, 10.0], [177.054901, 294.0], [178.050201, 999.0], [191.033798, 11.0], [203.0345, 14.0], [217.071701, 21.0], [221.057999, 258.0], [221.081299, 42.0], [241.051193, 11.0], [268.038391, 14.0], [285.134705, 14.0], [301.012512, 119.0], [301.16571, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 278.0941 Da; putative annotation: N/A; putative formula: C18H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A5:scan:945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343687", "EXTRACTSCAN": "22148", "SCANS": "22148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-8920100000-fe04d383d261e90d086f"}, "peaks": [[51.3311, 312.0], [51.964802, 389.0], [52.651699, 313.0], [59.0131, 999.0], [71.013298, 471.0], [86.932999, 393.0], [89.023903, 647.0], [90.824097, 366.0], [101.0243, 634.0], [116.128998, 403.0], [129.474106, 443.0], [136.018097, 406.0], [138.114197, 428.0], [152.572998, 400.0], [157.352203, 408.0], [176.0392, 373.0], [195.173996, 361.0], [199.3573, 435.0], [211.077103, 433.0], [225.090302, 484.0], [285.944214, 478.0], [479.042511, 543.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 170.1062 Da; putative annotation: N/A; putative formula: C8H14N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:75:scan:3251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343688", "EXTRACTSCAN": "22149", "SCANS": "22149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-68b37f6113d6eea374de"}, "peaks": [[73.040901, 26.0], [75.148499, 24.0], [92.051399, 164.0], [109.157402, 26.0], [130.087708, 45.0], [134.061493, 332.0], [135.3423, 37.0], [139.088303, 29.0], [144.045105, 999.0], [146.024399, 346.0], [148.039902, 226.0], [158.959503, 26.0], [185.128098, 41.0], [235.093307, 31.0], [242.150803, 114.0], [316.967896, 28.0], [332.161591, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 243.1569 Da; putative annotation: N/A; putative formula: C13H26NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_29LM_BESC-331-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run128:scan:2179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343689", "EXTRACTSCAN": "22150", "SCANS": "22150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0692700000-dc0b8885a06185529272"}, "peaks": [[101.024498, 94.0], [117.034698, 278.0], [161.024597, 220.0], [161.045807, 115.0], [165.055801, 150.0], [202.078796, 999.0], [202.100998, 112.0], [285.170593, 122.0], [377.197113, 354.0], [401.145386, 175.0], [401.254303, 890.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 236.1778 Da; putative annotation: N/A; putative formula: C15H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343690", "EXTRACTSCAN": "22151", "SCANS": "22151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9654000000-667554be6aed0c578a52"}, "peaks": [[57.0336, 145.0], [59.012798, 294.0], [61.987301, 90.0], [69.033699, 84.0], [71.012901, 139.0], [71.049301, 80.0], [72.991997, 148.0], [73.028603, 165.0], [75.007797, 95.0], [83.012901, 70.0], [83.0494, 104.0], [85.028297, 192.0], [87.007698, 179.0], [87.044296, 56.0], [97.028702, 159.0], [97.064697, 96.0], [99.007698, 452.0], [99.044197, 193.0], [101.0597, 55.0], [109.064903, 71.0], [112.984802, 76.0], [113.023399, 159.0], [113.059898, 61.0], [115.039001, 58.0], [117.0186, 71.0], [121.064598, 57.0], [123.0439, 58.0], [125.060204, 82.0], [135.043106, 68.0], [137.059799, 123.0], [141.018402, 312.0], [149.060806, 54.0], [153.031403, 76.0], [159.029694, 237.0], [163.075806, 63.0], [172.963898, 102.0], [179.069702, 83.0], [219.815506, 171.0], [223.134293, 117.0], [229.123001, 82.0], [237.1492, 85.0], [247.037796, 999.0], [248.041199, 107.0], [327.160492, 77.0], [345.17041, 108.0], [347.244385, 151.0], [367.212585, 551.0], [368.216309, 186.0], [369.226013, 182.0], [371.14679, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Tyr (delta mass: 210.1369 Da; putative annotation: N/A; putative formula: C11H18N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-1_neg:scan:1226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343691", "EXTRACTSCAN": "22152", "SCANS": "22152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-e2a4716889f97523d32f"}, "peaks": [[109.040901, 36.0], [119.050499, 26.0], [127.052399, 115.0], [141.065002, 13.0], [185.0578, 25.0], [212.106903, 25.0], [227.103897, 26.0], [227.138397, 14.0], [247.110306, 136.0], [291.100311, 999.0], [329.043915, 12.0], [329.184998, 57.0], [419.083801, 16.0], [447.074493, 18.0], [473.164795, 11.0], [475.214905, 15.0], [519.105774, 15.0], [519.163391, 20.0], [519.189026, 12.0], [519.254028, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 102.0719 Da; putative annotation: N/A; putative formula: C4H11N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:1178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343692", "EXTRACTSCAN": "22153", "SCANS": "22153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-f182c2903f195b02c4e9"}, "peaks": [[55.097, 39.0], [64.394699, 40.0], [85.565804, 42.0], [105.376503, 44.0], [105.655296, 48.0], [137.059906, 98.0], [161.059601, 126.0], [163.039597, 65.0], [190.026901, 361.0], [203.068207, 62.0], [205.050095, 999.0], [221.969299, 88.0], [221.993896, 91.0], [294.07431, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Dihydroxyquinoline; LC-tDDA; CE20 (delta mass: 17.0256 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-rf:scan:3731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343693", "EXTRACTSCAN": "22154", "SCANS": "22154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-398dcc965df8cf65490b"}, "peaks": [[41.992802, 39.0], [43.0144, 39.0], [49.999298, 39.0], [57.027699, 39.0], [59.013401, 135.0], [61.0144, 39.0], [61.3255, 39.0], [61.982101, 135.0], [63.0187, 39.0], [64.004303, 39.0], [65.012299, 39.0], [66.009903, 90.0], [68.993401, 39.0], [73.019501, 39.0], [75.004799, 45.0], [76.9673, 90.0], [78.912804, 90.0], [80.188797, 39.0], [80.909103, 39.0], [83.014801, 39.0], [88.993599, 45.0], [91.053802, 45.0], [92.995201, 45.0], [100.954201, 45.0], [103.053497, 39.0], [105.017303, 90.0], [114.968399, 90.0], [123.0252, 39.0], [131.932098, 39.0], [132.045105, 135.0], [132.649796, 39.0], [132.814896, 39.0], [133.030396, 45.0], [133.651993, 45.0], [134.056793, 276.0], [134.281494, 39.0], [134.565002, 39.0], [135.043106, 39.0], [138.337494, 39.0], [149.084595, 45.0], [159.028, 90.0], [159.544205, 39.0], [160.039902, 999.0], [160.308395, 39.0], [161.037094, 39.0], [161.172607, 39.0], [161.395706, 39.0], [164.335297, 39.0], [176.805496, 90.0], [177.059692, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 176.0843 Da; putative annotation: N/A; putative formula: C11H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_091:scan:1605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343694", "EXTRACTSCAN": "22155", "SCANS": "22155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-8910000000-9ff2e739130b4a18f7e8"}, "peaks": [[55.018002, 421.0], [55.505901, 183.0], [57.0336, 501.0], [58.0289, 258.0], [59.0126, 999.0], [69.033401, 205.0], [71.012901, 435.0], [72.991699, 736.0], [73.028297, 351.0], [75.0075, 234.0], [79.956703, 201.0], [81.033501, 233.0], [83.049301, 356.0], [85.028198, 381.0], [87.007301, 835.0], [95.048599, 368.0], [97.028297, 334.0], [99.007896, 344.0], [99.043404, 372.0], [107.047897, 281.0], [110.022797, 350.0], [111.043404, 370.0], [112.038902, 538.0], [113.023102, 363.0], [119.087303, 207.0], [121.064003, 389.0], [123.044098, 224.0], [124.039299, 297.0], [135.080597, 371.0], [136.075195, 262.0], [137.059799, 361.0], [138.054504, 272.0], [147.079697, 411.0], [149.094894, 320.0], [159.083099, 287.0], [163.076599, 275.0], [163.112198, 331.0], [173.095398, 696.0], [175.075302, 244.0], [189.0896, 324.0], [191.106094, 499.0], [199.112106, 336.0], [217.082794, 304.0], [217.123398, 473.0], [235.093399, 308.0], [261.115601, 354.0], [323.108307, 409.0], [367.118713, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 240.0401 Da; putative annotation: N/A; putative formula: C7H13O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343695", "EXTRACTSCAN": "22156", "SCANS": "22156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9540200000-a0d01803e1c2c7e03c5c"}, "peaks": [[50.059601, 115.0], [50.641102, 99.0], [55.302101, 104.0], [55.8256, 104.0], [59.012402, 381.0], [60.738201, 115.0], [66.908997, 114.0], [71.012299, 603.0], [72.9916, 135.0], [75.007202, 143.0], [85.027901, 570.0], [85.134102, 100.0], [87.0075, 510.0], [89.023003, 113.0], [94.750397, 112.0], [102.083199, 121.0], [104.973602, 117.0], [113.022903, 389.0], [114.928596, 139.0], [115.002701, 224.0], [117.017601, 108.0], [156.512497, 123.0], [159.027298, 137.0], [164.600601, 121.0], [175.038696, 319.0], [188.725006, 154.0], [213.220093, 134.0], [242.018494, 303.0], [257.042786, 938.0], [274.009308, 233.0], [386.881592, 139.0], [393.821198, 129.0], [433.073303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 215.9439 Da; putative annotation: N/A; putative formula: CH4N4O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_1_C18neg:scan:426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343696", "EXTRACTSCAN": "22157", "SCANS": "22157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9700000000-67c38b449c270ecaab75"}, "peaks": [[59.012402, 159.0], [61.986801, 46.0], [71.012199, 77.0], [72.991501, 52.0], [73.028, 31.0], [75.007202, 143.0], [78.957497, 178.0], [83.012604, 29.0], [85.027901, 120.0], [87.007202, 89.0], [89.022903, 206.0], [92.926399, 999.0], [94.9235, 672.0], [96.920502, 108.0], [96.958504, 136.0], [96.967903, 47.0], [97.028198, 27.0], [99.007202, 44.0], [101.022797, 65.0], [103.0019, 31.0], [108.900299, 31.0], [113.022903, 78.0], [119.033501, 25.0], [119.945297, 24.0], [124.005997, 132.0], [124.989799, 43.0], [129.017899, 91.0], [131.033493, 80.0], [135.028503, 229.0], [138.021301, 32.0], [150.885101, 27.0], [152.883102, 24.0], [154.060699, 22.0], [161.044403, 229.0], [165.039398, 84.0], [176.899094, 101.0], [177.039902, 23.0], [178.895004, 30.0], [179.055099, 735.0], [180.058502, 55.0], [191.055206, 46.0], [192.988098, 24.0], [193.035095, 55.0], [195.050095, 280.0], [211.032303, 37.0], [234.864197, 47.0], [236.865906, 43.0], [237.014801, 32.0], [260.881714, 124.0], [383.101196, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 94.0055 Da; putative annotation: N/A; putative formula: C5H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:1795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343697", "EXTRACTSCAN": "22158", "SCANS": "22158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cfr-9740000000-db4e97b2a91f11f215f1"}, "peaks": [[56.1856, 82.0], [57.033501, 84.0], [59.012501, 649.0], [59.745499, 74.0], [69.033302, 221.0], [69.486702, 477.0], [71.012604, 117.0], [71.048897, 117.0], [72.991997, 111.0], [73.028099, 337.0], [80.963997, 100.0], [83.049103, 193.0], [85.028198, 118.0], [87.043701, 87.0], [96.779404, 195.0], [97.028603, 133.0], [97.064598, 112.0], [101.023102, 198.0], [105.130997, 74.0], [107.049004, 104.0], [109.064301, 303.0], [111.0075, 495.0], [111.0438, 343.0], [111.079903, 96.0], [115.038696, 106.0], [135.855698, 82.0], [137.059204, 195.0], [155.033707, 368.0], [159.064896, 81.0], [199.060699, 121.0], [211.864502, 88.0], [213.1138, 101.0], [215.055099, 151.0], [231.122604, 88.0], [275.080688, 164.0], [275.113007, 999.0], [275.14389, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine (delta mass: 60.0222 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081048:OMICS_WCT001_WNVE218A_2d_4_Lipid_032_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343698", "EXTRACTSCAN": "22159", "SCANS": "22159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0921000000-43744361fc6cd633148a"}, "peaks": [[127.010902, 11.0], [134.047394, 999.0], [266.09021, 263.0], [325.177399, 16.0], [325.31189, 58.0], [325.962402, 10.0], [326.107513, 28.0], [326.230408, 21.0], [326.319, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 171.0902 Da; putative annotation: N/A; putative formula: C8H13NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:2592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343699", "EXTRACTSCAN": "22160", "SCANS": "22160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0296-0790000000-dc8340a4e3db4c313e68"}, "peaks": [[103.052803, 206.0], [125.030197, 67.0], [147.045395, 428.0], [162.837601, 58.0], [164.072601, 529.0], [219.082199, 501.0], [291.134613, 999.0], [335.174805, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 307.251 Da; putative annotation: N/A; putative formula: C19H33NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343700", "EXTRACTSCAN": "22161", "SCANS": "22161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5c-8490700000-5802a14e339e7e434001"}, "peaks": [[50.929298, 61.0], [54.116699, 44.0], [56.306301, 45.0], [59.013, 275.0], [62.629902, 42.0], [71.013199, 238.0], [72.0448, 59.0], [73.0289, 52.0], [85.029099, 201.0], [89.024002, 185.0], [99.9757, 43.0], [101.024002, 105.0], [106.323898, 46.0], [107.000702, 47.0], [140.071701, 82.0], [147.287506, 50.0], [182.7005, 54.0], [194.103806, 241.0], [210.208496, 46.0], [238.006805, 66.0], [245.105606, 53.0], [281.248596, 681.0], [294.279388, 406.0], [380.314606, 89.0], [458.348511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 96.0215 Da; putative annotation: 3-Oxocyclobutanecarboxylic acid; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12b-B-CC:scan:4537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343701", "EXTRACTSCAN": "22162", "SCANS": "22162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9502000000-6879b8896a17c8d3edfc"}, "peaks": [[58.004398, 126.0], [59.012402, 420.0], [67.065598, 85.0], [71.012299, 999.0], [73.028099, 91.0], [73.234901, 86.0], [85.028, 205.0], [87.007797, 97.0], [89.022903, 743.0], [89.026299, 67.0], [92.107697, 130.0], [95.462898, 83.0], [101.023102, 763.0], [113.022903, 509.0], [119.033401, 447.0], [143.033401, 115.0], [161.045105, 132.0], [307.103699, 764.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 330.1857 Da; putative annotation: NCGC00381207-01_C20H28O5_2(5H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]acetyl]-; putative formula: C20H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_1_NEG_C18:scan:10400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343702", "EXTRACTSCAN": "22163", "SCANS": "22163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-3309000000-bd37eee58a41ba1299e6"}, "peaks": [[56.125099, 13.0], [57.034401, 16.0], [59.0135, 96.0], [59.843498, 12.0], [62.926899, 14.0], [64.653297, 14.0], [71.013603, 48.0], [72.992699, 42.0], [73.029297, 18.0], [75.0084, 53.0], [83.930801, 14.0], [85.029198, 99.0], [87.008499, 24.0], [89.024002, 46.0], [95.013901, 29.0], [99.008598, 31.0], [99.925903, 20.0], [100.933296, 22.0], [101.024002, 13.0], [103.003304, 41.0], [113.024101, 258.0], [115.004097, 15.0], [116.928101, 32.0], [131.034698, 25.0], [149.338699, 30.0], [157.767303, 14.0], [173.093903, 16.0], [175.024307, 56.0], [192.846405, 15.0], [193.035507, 143.0], [213.148804, 15.0], [249.863098, 15.0], [260.142212, 22.0], [285.18869, 25.0], [287.203186, 18.0], [303.157013, 25.0], [303.197113, 999.0], [303.238495, 27.0], [347.150391, 18.0], [347.187195, 616.0], [438.870392, 17.0], [479.228485, 39.0], [523.227478, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 324.1049 Da; putative annotation: Lactulose - 30.0 eV; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_38_E-SW-Ms-Inc_3__71:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343703", "EXTRACTSCAN": "22164", "SCANS": "22164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-4931112145-f2408f52970e1e8c1e8e"}, "peaks": [[71.013496, 270.0], [74.930702, 224.0], [76.849998, 205.0], [80.658401, 230.0], [101.024498, 487.0], [113.024498, 325.0], [161.0457, 999.0], [257.979187, 303.0], [293.553497, 306.0], [330.574097, 264.0], [446.115112, 285.0], [560.432007, 307.0], [665.219482, 437.0], [749.227783, 316.0], [827.263428, 449.0], [869.285095, 421.0], [968.843079, 273.0], [989.316711, 915.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 365.1331 Da; putative annotation: N-Acetyl-D-lactosamine; putative formula: C14H23NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_86_Top10_posneg_neg:scan:3005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343704", "EXTRACTSCAN": "22165", "SCANS": "22165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9700000000-5ed9ed383eebc826f572"}, "peaks": [[59.012901, 176.0], [59.0131, 311.0], [59.013401, 425.0], [59.013599, 352.0], [59.013802, 207.0], [71.013, 371.0], [71.013199, 665.0], [71.013496, 929.0], [71.013802, 797.0], [71.014099, 476.0], [71.014397, 175.0], [72.992401, 199.0], [72.992699, 321.0], [72.992996, 357.0], [72.993301, 243.0], [89.0233, 159.0], [89.023697, 450.0], [89.024101, 768.0], [89.024498, 999.0], [89.024902, 777.0], [89.025299, 451.0], [100.039299, 150.0], [100.039803, 294.0], [100.040298, 442.0], [100.040802, 422.0], [100.041199, 265.0], [101.023399, 254.0], [101.023903, 448.0], [101.024399, 607.0], [101.024803, 498.0], [101.025299, 295.0], [103.040199, 140.0], [119.034103, 239.0], [119.034698, 358.0], [119.035301, 335.0], [119.036003, 209.0], [145.049194, 140.0], [145.050095, 232.0], [145.050903, 275.0], [145.051697, 197.0], [163.058594, 144.0], [163.059494, 368.0], [163.060501, 611.0], [163.061493, 724.0], [163.0625, 522.0], [163.063507, 288.0], [247.080093, 169.0], [247.082001, 252.0], [247.083801, 230.0], [247.085693, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 532.1648 Da; putative annotation: (4S,5Z,6S)-4-(2-Methoxy-2-oxoethyl)-5-[2-[(Z)-3-phenylprop-2-enoyl]oxyethylidene]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylic acid; putative formula: C26H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343705", "EXTRACTSCAN": "22166", "SCANS": "22166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1806190170-19f022e547f05592a8c7"}, "peaks": [[89.022301, 145.0], [89.023102, 159.0], [89.023903, 120.0], [101.022003, 166.0], [101.023003, 255.0], [101.023903, 230.0], [101.024902, 138.0], [161.039993, 131.0], [161.041901, 251.0], [161.0439, 362.0], [161.045807, 316.0], [161.047806, 186.0], [179.049698, 134.0], [179.052002, 271.0], [179.054306, 403.0], [179.056503, 364.0], [179.058807, 225.0], [183.284897, 126.0], [183.287292, 132.0], [341.097107, 133.0], [341.102997, 238.0], [341.109009, 303.0], [341.11499, 221.0], [341.121002, 116.0], [383.105194, 178.0], [383.112305, 337.0], [383.119385, 475.0], [383.126495, 397.0], [383.133606, 232.0], [443.133698, 165.0], [443.142609, 193.0], [443.151398, 161.0], [500.139313, 101.0], [545.136108, 142.0], [545.148071, 452.0], [545.160217, 778.0], [545.172302, 999.0], [545.184387, 759.0], [545.196411, 434.0], [545.208496, 130.0], [733.151794, 106.0], [786.700623, 99.0], [786.721497, 123.0], [786.742371, 107.0], [827.215088, 238.0], [827.237671, 497.0], [827.260315, 772.0], [827.282898, 781.0], [827.30542, 505.0], [827.328003, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 294.1099 Da; putative annotation: N/A; putative formula: C15H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097056_n:scan:506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343706", "EXTRACTSCAN": "22167", "SCANS": "22167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-5890100000-3cb30e98f7c8e2eeb4e5"}, "peaks": [[50.495602, 53.0], [53.471802, 58.0], [59.012501, 581.0], [59.125702, 55.0], [65.2976, 61.0], [71.012299, 187.0], [81.829201, 69.0], [82.202904, 60.0], [89.023003, 369.0], [96.602402, 69.0], [96.968102, 106.0], [101.022903, 271.0], [104.260399, 70.0], [109.028, 106.0], [113.023201, 157.0], [115.119102, 68.0], [119.033699, 200.0], [127.0495, 101.0], [137.023102, 155.0], [145.060593, 319.0], [161.080704, 393.0], [168.064804, 74.0], [169.061203, 182.0], [187.072006, 290.0], [201.197006, 76.0], [212.535904, 69.0], [233.081894, 107.0], [236.069794, 101.0], [245.081604, 189.0], [249.746002, 82.0], [251.093399, 151.0], [262.006012, 72.0], [273.146515, 567.0], [277.107697, 98.0], [288.162811, 73.0], [289.072205, 999.0], [421.113098, 84.0], [447.571289, 79.0], [450.637085, 84.0], [457.171906, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 57.9977 Da; putative annotation: N/A; putative formula: C2H3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-NEB12e:scan:6369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343707", "EXTRACTSCAN": "22168", "SCANS": "22168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9300300000-8c5f1e85bdb2e7737805"}, "peaks": [[50.466, 20.0], [50.467899, 33.0], [52.4748, 13.0], [55.0172, 16.0], [57.032902, 36.0], [58.0364, 17.0], [59.012199, 64.0], [71.0121, 319.0], [72.015404, 71.0], [72.991402, 79.0], [73.027802, 40.0], [75.007004, 488.0], [76.010498, 49.0], [78.656998, 14.0], [83.011902, 39.0], [85.027702, 431.0], [86.031097, 119.0], [87.007004, 125.0], [88.010597, 37.0], [89.022697, 62.0], [90.927399, 15.0], [92.188004, 28.0], [95.012299, 44.0], [96.568199, 15.0], [96.958397, 299.0], [98.9543, 115.0], [98.962601, 26.0], [99.007004, 184.0], [100.010399, 45.0], [101.022797, 156.0], [102.025902, 18.0], [111.007401, 17.0], [113.015297, 30.0], [113.022797, 541.0], [114.0261, 207.0], [115.001999, 72.0], [117.017899, 19.0], [129.016495, 18.0], [157.013306, 34.0], [161.044205, 21.0], [175.023499, 41.0], [233.697601, 23.0], [246.152695, 19.0], [271.668488, 17.0], [277.164886, 34.0], [278.168915, 59.0], [368.309387, 19.0], [436.416199, 20.0], [454.195801, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 174.0893 Da; putative annotation: N/A; putative formula: C8H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_12:scan:645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343708", "EXTRACTSCAN": "22169", "SCANS": "22169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-9330400000-56655d9b9377efb6f3cc"}, "peaks": [[53.7379, 58.0], [57.807598, 48.0], [61.180401, 57.0], [71.012901, 135.0], [78.958099, 453.0], [78.984802, 88.0], [79.955902, 60.0], [80.915703, 67.0], [80.964104, 519.0], [85.028503, 111.0], [87.007698, 132.0], [96.9683, 95.0], [97.028397, 80.0], [97.715797, 51.0], [101.023598, 65.0], [110.975098, 77.0], [110.983803, 109.0], [115.911598, 56.0], [134.975098, 51.0], [137.059799, 55.0], [152.985703, 97.0], [160.840607, 65.0], [164.985199, 124.0], [181.030594, 53.0], [194.921906, 64.0], [219.590302, 205.0], [219.617493, 198.0], [225.008194, 324.0], [361.191193, 58.0], [381.117401, 87.0], [417.105499, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 92.0112 Da; putative annotation: N/A; putative formula: C2H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:8899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343709", "EXTRACTSCAN": "22170", "SCANS": "22170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-8901100000-b193541a51a228ac08a5"}, "peaks": [[53.669399, 58.0], [56.212299, 53.0], [59.013199, 503.0], [65.654297, 58.0], [70.074997, 52.0], [70.1483, 61.0], [71.013397, 526.0], [83.617897, 65.0], [85.029198, 113.0], [87.605301, 73.0], [89.0242, 971.0], [90.341904, 63.0], [91.914398, 127.0], [97.975998, 59.0], [101.024498, 98.0], [112.985397, 63.0], [113.024498, 155.0], [122.317902, 63.0], [125.024597, 98.0], [125.588898, 61.0], [128.145599, 73.0], [131.035202, 71.0], [149.045807, 164.0], [150.032501, 222.0], [165.055801, 999.0], [169.014297, 579.0], [173.190598, 78.0], [195.065796, 328.0], [220.072998, 64.0], [227.898102, 65.0], [235.097794, 89.0], [280.339813, 89.0], [300.99881, 103.0], [327.144989, 161.0], [335.988708, 80.0], [371.149597, 194.0], [419.711487, 70.0], [474.737305, 71.0], [475.196808, 224.0], [498.584015, 68.0], [504.431488, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 1336.6532 Da; putative annotation: N/A; putative formula: C55H105N18O6PS6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1677.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_RC2_01_8476:scan:352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343710", "EXTRACTSCAN": "22171", "SCANS": "22171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0913106110-bc133097139b9f135f28"}, "peaks": [[71.015602, 46.0], [85.758698, 50.0], [89.025597, 112.0], [101.021202, 68.0], [113.025803, 509.0], [119.036003, 68.0], [125.024101, 124.0], [127.041397, 196.0], [131.035004, 479.0], [133.040604, 44.0], [143.033203, 198.0], [149.044601, 438.0], [156.028595, 48.0], [161.044998, 260.0], [166.712494, 46.0], [169.049103, 54.0], [173.044693, 68.0], [179.055496, 219.0], [184.979797, 45.0], [191.053299, 140.0], [198.586807, 45.0], [205.074005, 121.0], [233.087906, 41.0], [263.080811, 165.0], [281.087585, 139.0], [307.103912, 46.0], [315.029388, 53.0], [319.110291, 116.0], [323.098602, 267.0], [337.114899, 154.0], [349.109314, 64.0], [365.116394, 53.0], [367.127411, 295.0], [469.157013, 226.0], [499.172394, 248.0], [527.170227, 84.0], [571.17572, 70.0], [631.210327, 999.0], [632.212402, 174.0], [633.224304, 90.0], [703.441528, 54.0], [733.247681, 267.0], [734.242493, 134.0], [765.426819, 110.0], [897.491516, 289.0], [898.478882, 165.0], [1631.601562, 95.0], [1631.71936, 350.0], [1632.751465, 403.0], [1633.737793, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Trp (delta mass: 75.0326 Da; putative annotation: N/A; putative formula: C2H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343711", "EXTRACTSCAN": "22172", "SCANS": "22172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-d8f2d9d260be42f778a4"}, "peaks": [[73.039299, 43.0], [73.039597, 155.0], [73.039902, 457.0], [73.040199, 780.0], [73.040497, 999.0], [73.040802, 766.0], [73.0411, 445.0], [73.041397, 144.0], [74.023598, 88.0], [74.023903, 287.0], [74.0242, 521.0], [74.024498, 728.0], [74.024803, 619.0], [74.025101, 374.0], [74.025398, 147.0], [78.958603, 49.0], [78.9589, 65.0], [78.959198, 51.0], [83.025002, 58.0], [83.025398, 48.0], [85.039597, 73.0], [85.040001, 193.0], [85.040398, 322.0], [85.040802, 383.0], [85.0411, 276.0], [85.041496, 152.0], [85.041901, 47.0], [87.055603, 53.0], [87.056, 89.0], [87.056396, 106.0], [87.056801, 76.0], [113.034698, 88.0], [113.035301, 137.0], [113.035896, 139.0], [113.0364, 90.0], [131.045197, 79.0], [131.045898, 114.0], [131.0466, 102.0], [131.047394, 63.0], [160.076996, 51.0], [186.053894, 61.0], [186.055099, 102.0], [186.056305, 118.0], [186.057495, 84.0], [186.058701, 45.0], [217.095306, 112.0], [217.096802, 191.0], [217.098404, 244.0], [217.099899, 187.0], [217.101395, 109.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 394.127 Da; putative annotation: N/A; putative formula: C22H23N2OPS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:2069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343712", "EXTRACTSCAN": "22173", "SCANS": "22173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9710000000-076abaf88b801c87b1cd"}, "peaks": [[55.017899, 186.0], [57.033699, 212.0], [59.012901, 584.0], [69.0336, 230.0], [71.012703, 347.0], [72.992203, 939.0], [73.028503, 999.0], [75.007599, 345.0], [78.958, 311.0], [79.956596, 545.0], [80.964203, 820.0], [81.033897, 193.0], [83.013, 297.0], [85.028503, 441.0], [87.007797, 611.0], [87.044502, 202.0], [97.028397, 525.0], [99.007797, 298.0], [99.044098, 412.0], [101.023598, 349.0], [109.028397, 257.0], [109.064903, 286.0], [111.007698, 348.0], [111.044098, 319.0], [113.023903, 308.0], [115.039597, 255.0], [116.927597, 382.0], [123.044502, 335.0], [123.080002, 221.0], [125.023201, 325.0], [125.060303, 284.0], [129.0186, 190.0], [133.065201, 234.0], [135.044296, 190.0], [137.059494, 379.0], [139.039795, 237.0], [143.034897, 229.0], [147.0802, 186.0], [149.059998, 196.0], [151.039307, 297.0], [153.054993, 197.0], [159.080093, 246.0], [161.060104, 265.0], [169.050995, 220.0], [175.076096, 199.0], [177.091995, 226.0], [191.071106, 240.0], [219.285706, 610.0], [219.311798, 431.0], [555.167419, 916.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 271.9243 Da; putative annotation: N/A; putative formula: C5H8N2OS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:ck-480:scan:35604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343713", "EXTRACTSCAN": "22174", "SCANS": "22174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r2m-6930000000-782292f060bac035aa7b"}, "peaks": [[50.2817, 81.0], [53.118698, 84.0], [56.126499, 95.0], [59.014, 755.0], [60.519501, 86.0], [71.011703, 172.0], [71.4907, 82.0], [73.609596, 85.0], [76.130898, 86.0], [84.990997, 102.0], [85.027496, 390.0], [99.006699, 832.0], [110.687401, 93.0], [113.0224, 999.0], [127.001801, 523.0], [129.827103, 94.0], [137.028198, 436.0], [141.0177, 614.0], [142.060196, 77.0], [151.056, 718.0], [162.9608, 98.0], [171.358994, 98.0], [178.844299, 89.0], [187.023895, 96.0], [190.990005, 91.0], [204.972, 104.0], [218.986099, 115.0], [219.031799, 216.0], [244.964996, 219.0], [258.979309, 284.0], [262.974609, 212.0], [276.990814, 185.0], [286.063599, 89.0], [326.96701, 140.0], [360.948608, 111.0], [384.99231, 104.0], [411.266296, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343714", "EXTRACTSCAN": "22175", "SCANS": "22175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9850000000-06177ce23c4cb01d969c"}, "peaks": [[53.495701, 97.0], [57.033501, 102.0], [57.282799, 89.0], [59.012798, 316.0], [69.033501, 202.0], [71.012901, 230.0], [72.992203, 245.0], [73.028503, 321.0], [78.621597, 87.0], [81.0336, 177.0], [83.012604, 150.0], [83.049301, 218.0], [85.028503, 242.0], [87.007599, 342.0], [87.044296, 134.0], [87.0625, 86.0], [95.0485, 85.0], [97.028297, 194.0], [99.007301, 118.0], [99.0439, 226.0], [99.9244, 126.0], [100.924698, 209.0], [101.023499, 653.0], [107.867599, 81.0], [109.028198, 199.0], [109.065002, 137.0], [111.044403, 201.0], [113.023697, 123.0], [113.059799, 103.0], [115.038902, 159.0], [116.927696, 131.0], [120.467102, 90.0], [123.0439, 101.0], [123.080597, 122.0], [125.060204, 173.0], [127.039398, 101.0], [134.655701, 75.0], [141.054794, 150.0], [145.049606, 101.0], [149.725296, 76.0], [171.065308, 187.0], [173.742706, 92.0], [185.081406, 172.0], [187.059692, 119.0], [189.076401, 134.0], [220.247498, 293.0], [220.274094, 201.0], [229.072296, 190.0], [247.082001, 999.0], [247.119202, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine-5'-monophosphate (delta mass: 119.9498 Da; putative annotation: N/A; putative formula: C6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343715", "EXTRACTSCAN": "22176", "SCANS": "22176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-9312000000-0fe27a806053d1ffb6ed"}, "peaks": [[56.389999, 13.0], [60.8591, 13.0], [66.222397, 13.0], [78.9226, 22.0], [78.959198, 999.0], [78.996696, 19.0], [96.956802, 25.0], [96.960197, 469.0], [96.969803, 40.0], [96.9758, 14.0], [99.405602, 17.0], [101.652603, 14.0], [102.855698, 16.0], [110.278, 14.0], [111.763496, 15.0], [112.666603, 17.0], [118.434402, 14.0], [150.042297, 33.0], [157.758606, 16.0], [198.908798, 551.0], [211.001602, 161.0], [215.817703, 18.0], [244.941193, 15.0], [248.054901, 16.0], [362.026886, 26.0], [362.051392, 391.0], [363.2388, 15.0], [481.999695, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Camptothecin (delta mass: 87.9778 Da; putative annotation: N/A; putative formula: C6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_Blank1:scan:1469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343716", "EXTRACTSCAN": "22177", "SCANS": "22177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udm-0109000000-3db4c55aef269b829272"}, "peaks": [[169.067505, 414.0], [303.111298, 999.0], [329.0914, 231.0], [347.107788, 713.0], [372.848999, 369.0], [380.816803, 249.0], [391.094513, 630.0], [435.084503, 133.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 205.0974 Da; putative annotation: N/A; putative formula: C8H15NO5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343717", "EXTRACTSCAN": "22178", "SCANS": "22178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-8902000000-c16156385cf1f61c8e76"}, "peaks": [[57.0336, 202.0], [59.012798, 995.0], [71.012802, 589.0], [72.992104, 414.0], [73.028503, 166.0], [75.007896, 428.0], [80.964104, 243.0], [83.012703, 232.0], [85.028503, 800.0], [87.007797, 694.0], [89.023499, 377.0], [95.012901, 306.0], [96.044296, 174.0], [96.959, 424.0], [97.028397, 207.0], [99.007797, 401.0], [99.044197, 231.0], [100.039497, 999.0], [101.023399, 529.0], [103.002701, 434.0], [103.919197, 265.0], [110.023697, 177.0], [111.007698, 222.0], [111.044197, 219.0], [112.039398, 560.0], [113.023598, 821.0], [115.002701, 162.0], [119.034103, 226.0], [122.060204, 180.0], [124.039497, 254.0], [127.039299, 420.0], [128.0345, 163.0], [129.018295, 183.0], [138.054993, 258.0], [142.050095, 175.0], [143.033997, 225.0], [149.060104, 160.0], [174.955704, 442.0], [190.0867, 151.0], [202.072495, 178.0], [218.082108, 173.0], [234.113495, 172.0], [277.120789, 155.0], [321.111908, 367.0], [322.09259, 156.0], [323.076202, 235.0], [365.098114, 557.0], [365.1362, 186.0], [366.080414, 423.0], [366.139008, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 93.0219 Da; putative annotation: N/A; putative formula: C5H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:1545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343718", "EXTRACTSCAN": "22179", "SCANS": "22179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9500000000-0ffd7318529b68126f5a"}, "peaks": [[59.012402, 412.0], [64.046997, 83.0], [66.033501, 578.0], [71.012398, 167.0], [72.991898, 99.0], [75.008003, 86.0], [75.552101, 85.0], [85.028, 601.0], [85.360001, 87.0], [87.754204, 98.0], [97.863701, 98.0], [103.002296, 140.0], [110.023399, 999.0], [113.023102, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 97.9985 Da; putative annotation: N/A; putative formula: H-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:53_b2t4_double_KO:scan:1598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343719", "EXTRACTSCAN": "22180", "SCANS": "22180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1960000000-80ea65145b23505cf31b"}, "peaks": [[67.2351, 26.0], [68.823196, 28.0], [79.467697, 27.0], [84.989502, 115.0], [86.023697, 56.0], [98.023598, 94.0], [103.625999, 31.0], [116.049698, 380.0], [117.033501, 146.0], [118.065697, 34.0], [118.857597, 30.0], [129.893402, 27.0], [132.224396, 28.0], [142.065506, 116.0], [142.086594, 100.0], [145.052002, 33.0], [151.243195, 28.0], [156.102097, 84.0], [160.076096, 123.0], [167.041901, 35.0], [172.076797, 163.0], [186.055405, 160.0], [189.879807, 29.0], [190.086395, 35.0], [204.066299, 999.0], [209.984406, 29.0], [230.158798, 73.0], [244.045105, 42.0], [258.126404, 42.0], [272.041992, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 370.1051 Da; putative annotation: N/A; putative formula: C20H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_F1:scan:894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343720", "EXTRACTSCAN": "22181", "SCANS": "22181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9405220000-e27636a54436173e63a9"}, "peaks": [[53.635601, 89.0], [59.0131, 878.0], [68.134499, 109.0], [69.588303, 98.0], [71.013298, 634.0], [73.028999, 125.0], [78.979202, 94.0], [85.029198, 239.0], [87.416702, 112.0], [89.024101, 494.0], [101.024101, 603.0], [102.826599, 97.0], [103.758102, 117.0], [112.8283, 99.0], [113.024597, 255.0], [119.035103, 169.0], [181.051102, 168.0], [272.253998, 105.0], [344.127289, 245.0], [359.149109, 999.0], [387.108887, 388.0], [402.132294, 724.0], [468.227814, 124.0], [521.203003, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 56.0628 Da; putative annotation: N/A; putative formula: C4H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C8:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343721", "EXTRACTSCAN": "22182", "SCANS": "22182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-5939c28748a37c75615a"}, "peaks": [[51.240002, 17.0], [51.2612, 17.0], [54.641102, 14.0], [55.2981, 15.0], [57.034, 26.0], [59.013302, 279.0], [65.409203, 15.0], [69.8349, 15.0], [71.013496, 35.0], [71.049896, 21.0], [73.029198, 57.0], [74.625603, 16.0], [75.008499, 19.0], [77.3032, 17.0], [83.013702, 40.0], [83.050003, 42.0], [85.029297, 36.0], [85.065697, 999.0], [87.044899, 103.0], [99.045303, 40.0], [101.060898, 70.0], [104.818703, 17.0], [109.066002, 19.0], [109.164703, 18.0], [113.061096, 149.0], [115.0401, 220.0], [123.081398, 24.0], [125.060997, 48.0], [127.076797, 43.0], [129.092407, 42.0], [143.108093, 59.0], [159.103104, 41.0], [161.024902, 28.0], [171.102493, 29.0], [189.019394, 17.0], [189.078796, 30.0], [189.113998, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_icMERS_48HRS_C_LIPID_035_NEG_24April17_Polaroid_HSST-T3-A923:scan:1633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343722", "EXTRACTSCAN": "22183", "SCANS": "22183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0139000000-b9079b813e598fc9080f"}, "peaks": [[135.320801, 153.0], [137.032303, 225.0], [195.3172, 216.0], [268.075989, 769.0], [269.110291, 490.0], [279.138092, 364.0], [302.949402, 322.0], [310.981903, 173.0], [316.061188, 154.0], [322.187897, 255.0], [339.999786, 582.0], [341.121704, 999.0], [343.197601, 886.0], [357.166901, 760.0], [363.4245, 145.0], [365.499786, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 206.0445 Da; putative annotation: N/A; putative formula: C8H16P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:7690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343723", "EXTRACTSCAN": "22184", "SCANS": "22184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-d017b373449631504b8a"}, "peaks": [[61.987, 84.0], [71.012497, 13.0], [83.012299, 29.0], [92.177597, 12.0], [95.085503, 20.0], [95.329201, 12.0], [103.9189, 19.0], [112.984299, 164.0], [113.987801, 60.0], [114.988503, 28.0], [119.085403, 35.0], [121.064697, 85.0], [132.979507, 12.0], [135.043793, 12.0], [137.0961, 54.0], [137.105606, 11.0], [150.029495, 12.0], [153.921295, 22.0], [161.096298, 133.0], [161.446304, 13.0], [163.075195, 49.0], [177.054901, 112.0], [178.058105, 19.0], [180.972305, 16.0], [181.916702, 32.0], [187.075607, 24.0], [187.810699, 13.0], [191.945694, 43.0], [205.086395, 999.0], [205.106995, 20.0], [206.0896, 116.0], [229.086807, 79.0], [248.9599, 18.0], [249.076599, 268.0], [249.101196, 20.0], [249.963501, 22.0], [250.079803, 46.0], [273.076691, 19.0], [278.899994, 12.0], [293.067688, 55.0], [411.129395, 52.0], [455.121399, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 124.052 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E41_NEG:scan:1905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343724", "EXTRACTSCAN": "22185", "SCANS": "22185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9304000000-dc07bfd3c1ce63f9c85f"}, "peaks": [[57.033199, 293.0], [59.012501, 897.0], [59.616299, 177.0], [69.033203, 326.0], [71.012497, 357.0], [71.327797, 250.0], [71.331001, 180.0], [72.9916, 236.0], [73.028198, 220.0], [75.007401, 259.0], [79.956001, 245.0], [83.048698, 310.0], [85.028, 271.0], [95.012497, 271.0], [96.778702, 248.0], [97.028, 254.0], [109.0644, 205.0], [115.038498, 246.0], [123.044701, 262.0], [123.079697, 194.0], [137.059692, 282.0], [181.089401, 232.0], [195.101196, 213.0], [257.101105, 244.0], [269.06601, 197.0], [301.094788, 999.0], [301.128204, 880.0], [301.162201, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5`-monophosphate (delta mass: 392.0054 Da; putative annotation: N/A; putative formula: C34O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:1892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343725", "EXTRACTSCAN": "22186", "SCANS": "22186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9317500000-79b871082cb9370331e6"}, "peaks": [[78.284897, 13.0], [78.957497, 999.0], [92.686699, 16.0], [96.968002, 263.0], [110.105301, 13.0], [129.864105, 12.0], [134.045502, 19.0], [135.029404, 328.0], [135.040298, 25.0], [138.978897, 31.0], [150.978607, 34.0], [154.791901, 16.0], [180.066605, 17.0], [192.988693, 30.0], [196.324905, 14.0], [196.347305, 14.0], [210.998901, 112.0], [220.471603, 42.0], [267.072601, 34.0], [312.947998, 153.0], [346.054504, 59.0], [347.037506, 558.0], [369.019196, 328.0], [370.022705, 19.0], [384.666595, 15.0], [470.966888, 685.0], [471.968994, 33.0], [515.971313, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 528.1686 Da; putative annotation: N/A; putative formula: C33H24N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_1_HILICneg:scan:13279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343726", "EXTRACTSCAN": "22187", "SCANS": "22187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f92-4930252000-be53601a9e26161b37ba"}, "peaks": [[52.848301, 129.0], [59.014099, 142.0], [71.013802, 236.0], [74.499702, 130.0], [84.650398, 123.0], [92.620499, 143.0], [112.985397, 161.0], [113.025101, 292.0], [131.034607, 163.0], [151.061996, 994.0], [191.057007, 172.0], [255.897095, 141.0], [263.078705, 178.0], [283.101898, 271.0], [296.127197, 141.0], [415.1474, 426.0], [547.188171, 999.0], [676.371277, 169.0], [679.235474, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 453.3604 Da; putative annotation: N/A; putative formula: C30H47NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A1:scan:2252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343727", "EXTRACTSCAN": "22188", "SCANS": "22188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-8912100000-1519a526208b8fbd9792"}, "peaks": [[53.842701, 404.0], [59.0135, 633.0], [71.013702, 545.0], [89.024101, 999.0], [97.4245, 439.0], [113.024803, 441.0], [117.183601, 474.0], [119.034798, 494.0], [121.595802, 444.0], [130.263504, 435.0], [179.056396, 509.0], [195.838104, 479.0], [216.0811, 498.0], [302.782898, 512.0], [324.300507, 498.0], [465.251495, 484.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 574.5002 Da; putative annotation: N/A; putative formula: C28H58N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_2_NEG_C18:scan:13533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343728", "EXTRACTSCAN": "22189", "SCANS": "22189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053u-1090000000-37cf2e92d43612d29364"}, "peaks": [[78.958801, 418.0], [93.208504, 31.0], [96.969498, 83.0], [104.593201, 35.0], [152.995697, 313.0], [205.486298, 40.0], [223.001205, 155.0], [240.986801, 54.0], [241.012207, 714.0], [243.474701, 39.0], [253.216003, 42.0], [255.206207, 70.0], [255.233307, 999.0], [256.236206, 81.0], [259.024902, 51.0], [279.234314, 84.0], [280.238098, 70.0], [281.248901, 970.0], [283.265594, 105.0], [297.0383, 48.0], [391.227509, 100.0], [414.780212, 40.0], [553.281311, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 189.9217 Da; putative annotation: N/A; putative formula: C5H2O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.983000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:ck-480:scan:36199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343729", "EXTRACTSCAN": "22190", "SCANS": "22190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug3-3930000000-d81077600b13e63212d7"}, "peaks": [[58.2113, 93.0], [59.014, 363.0], [59.246799, 82.0], [62.359402, 91.0], [69.382103, 84.0], [71.011497, 121.0], [85.027298, 204.0], [99.006897, 255.0], [113.022598, 201.0], [126.277199, 89.0], [127.001701, 588.0], [137.028107, 412.0], [141.017502, 221.0], [141.941696, 87.0], [151.056107, 999.0], [162.960602, 175.0], [176.976303, 241.0], [190.955505, 105.0], [204.961594, 131.0], [205.015594, 101.0], [205.160507, 197.0], [244.964798, 178.0], [258.978699, 113.0], [262.975189, 93.0], [276.98941, 107.0], [286.698212, 98.0], [297.087494, 87.0], [341.198212, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 540.3656 Da; putative annotation: N/A; putative formula: C35H48N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343730", "EXTRACTSCAN": "22191", "SCANS": "22191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-5920010000-a67da7fe0e2871ed8ae3"}, "peaks": [[54.330799, 45.0], [58.582298, 48.0], [59.0131, 547.0], [67.142303, 57.0], [69.033997, 93.0], [71.0131, 234.0], [72.992599, 53.0], [73.0289, 285.0], [78.902901, 59.0], [85.0289, 240.0], [86.000397, 60.0], [87.0084, 268.0], [87.044601, 84.0], [89.024002, 97.0], [101.024101, 115.0], [103.040001, 92.0], [104.5457, 62.0], [110.207802, 57.0], [114.859802, 57.0], [115.039703, 300.0], [127.039497, 79.0], [131.034698, 304.0], [143.035004, 264.0], [145.050598, 173.0], [145.253998, 69.0], [149.133408, 89.0], [162.499695, 65.0], [163.060898, 365.0], [169.123703, 326.0], [195.138596, 112.0], [197.154694, 999.0], [205.071793, 420.0], [213.149307, 63.0], [215.123001, 59.0], [223.170303, 127.0], [247.083694, 69.0], [273.847809, 56.0], [398.303802, 64.0], [458.348511, 69.0], [479.247894, 198.0], [507.282013, 521.0], [703.420593, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 753.5166 Da; putative annotation: N/A; putative formula: C49H73NOP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1122.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F7_684:scan:1256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343731", "EXTRACTSCAN": "22192", "SCANS": "22192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9211000030-083758015b551e1d5297"}, "peaks": [[59.013199, 368.0], [66.719704, 271.0], [68.2229, 342.0], [71.013397, 777.0], [72.107101, 328.0], [72.992599, 445.0], [75.9627, 243.0], [77.113602, 300.0], [85.028999, 811.0], [113.024101, 645.0], [136.9366, 277.0], [214.687195, 301.0], [251.600494, 325.0], [301.733185, 313.0], [351.057587, 374.0], [695.729126, 391.0], [810.865112, 413.0], [821.393127, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 216.1154 Da; putative annotation: N/A; putative formula: C7H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:PPL_RH2O_NEG_3:scan:1381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343732", "EXTRACTSCAN": "22193", "SCANS": "22193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-6779000000-ae6f9d6299c0805b6058"}, "peaks": [[57.0336, 254.0], [59.012699, 413.0], [71.0494, 140.0], [72.992203, 185.0], [73.028702, 235.0], [78.429001, 133.0], [85.028503, 243.0], [87.007698, 458.0], [95.0495, 157.0], [98.625099, 155.0], [99.043701, 198.0], [109.196602, 145.0], [111.0439, 294.0], [113.023003, 213.0], [113.059998, 211.0], [121.064301, 176.0], [125.059998, 199.0], [127.038803, 207.0], [137.059692, 200.0], [139.038696, 163.0], [151.076401, 201.0], [172.996506, 187.0], [177.091003, 272.0], [189.091797, 170.0], [191.070602, 155.0], [215.106903, 253.0], [217.882294, 386.0], [217.908005, 520.0], [231.104996, 222.0], [231.133499, 174.0], [243.137894, 253.0], [247.096207, 170.0], [259.133606, 244.0], [269.156006, 178.0], [287.129913, 259.0], [287.163788, 221.0], [303.28421, 226.0], [305.138702, 200.0], [313.145996, 201.0], [313.184998, 168.0], [331.157104, 229.0], [349.125488, 241.0], [349.167511, 366.0], [375.145599, 184.0], [393.112091, 517.0], [393.161804, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 61.0027 Da; putative annotation: N/A; putative formula: C3H-1N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343733", "EXTRACTSCAN": "22194", "SCANS": "22194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-2ed19e1f3d6971fcfd6a"}, "peaks": [[50.257301, 12.0], [50.258801, 13.0], [53.929298, 12.0], [58.9035, 12.0], [69.652298, 12.0], [74.320503, 13.0], [85.0243, 13.0], [85.029503, 21.0], [107.803101, 13.0], [169.883102, 13.0], [191.071106, 32.0], [202.0616, 17.0], [202.078796, 999.0], [203.082306, 138.0], [219.100296, 217.0], [263.090515, 194.0], [263.129089, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-OMEGA-METHYLTRYPTAMINE (delta mass: 27.9171 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_50_tech2-neg:scan:8694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343734", "EXTRACTSCAN": "22195", "SCANS": "22195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0930000000-21ff29f3840b9ddcaf3d"}, "peaks": [[59.1096, 169.0], [107.969704, 257.0], [125.078903, 80.0], [139.081497, 188.0], [141.164001, 12.0], [155.114105, 36.0], [156.122101, 21.0], [156.980103, 999.0], [158.880707, 19.0], [171.127106, 19.0], [172.135498, 28.0], [173.098602, 466.0], [178.516495, 13.0], [179.621094, 28.0], [183.110199, 108.0], [186.036301, 60.0], [200.210602, 624.0], [201.135498, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 779.6596 Da; putative annotation: N/A; putative formula: C47H93N3O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "958.716000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:731_SPC-WM_n:scan:6733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343735", "EXTRACTSCAN": "22196", "SCANS": "22196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-3902021100-b30641b309ead06b6cf4"}, "peaks": [[76.1063, 217.0], [89.0233, 844.0], [101.023399, 999.0], [113.023399, 766.0], [119.033997, 321.0], [135.377701, 207.0], [143.033401, 243.0], [161.044907, 351.0], [305.030701, 583.0], [398.299408, 234.0], [457.77301, 233.0], [500.593292, 226.0], [568.825623, 224.0], [569.918518, 229.0], [634.609192, 428.0], [708.282715, 285.0], [781.388306, 219.0], [952.062195, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 177.904 Da; putative annotation: N/A; putative formula: C4H2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.953000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:5715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343736", "EXTRACTSCAN": "22197", "SCANS": "22197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-2579100000-9966f8973d3cc1645c9c"}, "peaks": [[78.959297, 135.0], [96.969704, 135.0], [98.7799, 116.0], [115.005501, 116.0], [133.011597, 116.0], [166.053207, 116.0], [166.885498, 116.0], [174.945206, 271.0], [178.879898, 135.0], [195.972198, 116.0], [203.080795, 116.0], [240.867493, 116.0], [256.8591, 406.0], [257.86911, 116.0], [264.083008, 116.0], [266.119507, 116.0], [273.9086, 116.0], [274.877106, 116.0], [283.984802, 116.0], [300.052307, 999.0], [320.852112, 116.0], [323.998901, 116.0], [326.180603, 116.0], [360.053986, 116.0], [389.943695, 116.0], [390.768311, 116.0], [441.945892, 116.0], [459.955902, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 45.9934 Da; putative annotation: N/A; putative formula: C3H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:3960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343737", "EXTRACTSCAN": "22198", "SCANS": "22198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-e9254fa2cfbb6dc5dcf8"}, "peaks": [[41.9972, 140.0], [59.0089, 140.0], [60.013901, 164.0], [65.015503, 140.0], [65.960602, 140.0], [75.0009, 140.0], [106.036201, 140.0], [108.041199, 164.0], [118.022903, 328.0], [119.051102, 164.0], [119.497803, 140.0], [119.676003, 140.0], [120.0438, 328.0], [120.432098, 140.0], [121.029701, 164.0], [121.959198, 140.0], [132.046204, 140.0], [133.093094, 140.0], [134.059601, 656.0], [136.061996, 140.0], [137.029297, 140.0], [138.059402, 140.0], [144.041199, 164.0], [145.043198, 140.0], [146.584106, 140.0], [147.030197, 492.0], [148.025406, 140.0], [149.034302, 164.0], [150.323807, 140.0], [160.035706, 492.0], [162.049194, 999.0], [163.068802, 140.0], [163.180099, 140.0], [163.546494, 140.0], [164.055603, 328.0], [165.567505, 140.0], [179.020493, 140.0], [188.029099, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Verbascose (delta mass: 97.9777 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:54:scan:415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343738", "EXTRACTSCAN": "22199", "SCANS": "22199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9401000000-7ab176ca26f82c6930df"}, "peaks": [[71.014099, 217.0], [73.029602, 24.0], [78.959503, 566.0], [83.014503, 20.0], [85.030296, 66.0], [87.009399, 16.0], [89.025101, 201.0], [96.970497, 999.0], [97.030403, 56.0], [101.025398, 354.0], [113.025902, 162.0], [119.035797, 83.0], [124.814201, 14.0], [125.025101, 61.0], [142.239395, 13.0], [143.034897, 31.0], [157.448105, 15.0], [157.461197, 14.0], [161.0448, 150.0], [179.054398, 148.0], [221.065308, 128.0], [248.453598, 13.0], [292.753387, 12.0], [323.098907, 50.0], [340.894104, 15.0], [341.109314, 53.0], [383.118713, 157.0], [454.623688, 16.0], [489.643097, 18.0], [545.173584, 61.0], [571.767883, 16.0], [707.223389, 63.0], [801.005371, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 394.1957 Da; putative annotation: N/A; putative formula: C19H31N4OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "830.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:14862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343739", "EXTRACTSCAN": "22200", "SCANS": "22200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0001900030-e90876ff7cd2f6acda9d"}, "peaks": [[119.049103, 20.0], [188.030502, 17.0], [193.044006, 11.0], [290.187897, 14.0], [316.168213, 172.0], [317.16449, 43.0], [317.184814, 22.0], [411.307587, 102.0], [411.327087, 25.0], [418.29071, 33.0], [436.222992, 999.0], [436.286011, 17.0], [437.225586, 229.0], [438.206512, 25.0], [438.223907, 68.0], [440.163086, 110.0], [598.29718, 40.0], [768.445984, 45.0], [812.420288, 35.0], [830.401611, 76.0], [830.462585, 303.0], [830.570618, 17.0], [830.632874, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 188.155 Da; putative annotation: N/A; putative formula: C8H21N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343740", "EXTRACTSCAN": "22201", "SCANS": "22201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-5906000000-96a27d800e9786a1b982"}, "peaks": [[59.016102, 567.0], [71.015198, 73.0], [73.031998, 371.0], [85.032997, 80.0], [89.024597, 492.0], [113.028099, 693.0], [160.043198, 440.0], [161.046005, 827.0], [162.056396, 774.0], [257.18689, 209.0], [349.200287, 162.0], [367.194, 666.0], [367.216705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 150.0313 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343741", "EXTRACTSCAN": "22202", "SCANS": "22202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-3911000000-22833c4e8a7e7fd087e8"}, "peaks": [[59.012402, 474.0], [71.012299, 288.0], [72.991898, 168.0], [75.762604, 139.0], [85.027802, 141.0], [89.022797, 450.0], [101.023102, 327.0], [109.028198, 304.0], [113.022697, 165.0], [123.0439, 337.0], [135.044205, 328.0], [142.945496, 182.0], [153.018494, 999.0], [154.945602, 299.0], [167.034393, 402.0], [168.455902, 132.0], [170.940796, 183.0], [179.033905, 265.0], [190.992294, 137.0], [193.290405, 129.0], [198.935394, 241.0], [209.043793, 368.0], [210.414795, 139.0], [230.292603, 150.0], [300.502014, 197.0], [329.088501, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbic acid (delta mass: 32.0167 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:5628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343742", "EXTRACTSCAN": "22203", "SCANS": "22203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zor-0029000000-b176d7924d069684cd05"}, "peaks": [[56.878201, 28.0], [71.885597, 25.0], [100.906403, 27.0], [100.934402, 108.0], [162.033401, 48.0], [174.068893, 41.0], [189.093796, 64.0], [191.109406, 75.0], [206.095505, 75.0], [241.089005, 52.0], [241.122803, 28.0], [246.091293, 145.0], [256.111389, 38.0], [259.135803, 340.0], [269.157196, 42.0], [283.133514, 34.0], [284.141998, 37.0], [285.114807, 37.0], [297.149811, 32.0], [309.187592, 229.0], [311.167114, 36.0], [312.175507, 66.0], [325.181, 61.0], [327.197906, 934.0], [327.245789, 55.0], [339.165009, 384.0], [353.177094, 999.0], [371.185608, 607.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Glu (delta mass: 210.1009 Da; putative annotation: N/A; putative formula: C10H14N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:18:scan:1783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343743", "EXTRACTSCAN": "22204", "SCANS": "22204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1951000000-7d511d3fc777a9ca9d10"}, "peaks": [[60.516399, 44.0], [66.6362, 52.0], [79.5, 49.0], [80.187698, 47.0], [82.028702, 53.0], [96.930801, 47.0], [102.055298, 80.0], [116.071198, 98.0], [127.0504, 111.0], [128.034393, 966.0], [130.086807, 206.0], [144.604706, 58.0], [146.045395, 103.0], [166.087204, 58.0], [181.700897, 50.0], [197.128998, 416.0], [217.414307, 51.0], [223.107697, 75.0], [227.103699, 85.0], [227.1409, 74.0], [241.119507, 999.0], [318.395386, 56.0], [340.187897, 139.0], [350.045685, 51.0], [469.233093, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 162.0526 Da; putative annotation: THEOBROMINE; putative formula: C7H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:8688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343744", "EXTRACTSCAN": "22205", "SCANS": "22205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0903000000-b642d43ec6301c31dafa"}, "peaks": [[57.033901, 108.0], [83.049896, 38.0], [91.9133, 12.0], [109.029503, 71.0], [121.029503, 233.0], [122.032997, 15.0], [125.0243, 18.0], [149.060699, 202.0], [150.064102, 31.0], [165.055603, 62.0], [169.014008, 32.0], [179.071198, 999.0], [180.0746, 125.0], [189.091904, 14.0], [205.0867, 37.0], [300.99939, 15.0], [311.128387, 90.0], [312.132202, 20.0], [327.123413, 15.0], [329.139313, 388.0], [330.1427, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 282.1077 Da; putative annotation: Salidroside; putative formula: C14H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:5789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343745", "EXTRACTSCAN": "22206", "SCANS": "22206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3911000000-8471d4bde14459b388b4"}, "peaks": [[59.0116, 385.0], [71.017303, 110.0], [73.028099, 110.0], [75.008598, 110.0], [78.952797, 110.0], [88.7537, 110.0], [89.022697, 385.0], [97.028999, 128.0], [99.0047, 110.0], [99.1222, 110.0], [101.020103, 513.0], [104.272102, 110.0], [107.031097, 110.0], [113.024498, 257.0], [115.042999, 110.0], [116.933403, 128.0], [117.924896, 128.0], [118.925102, 128.0], [119.029297, 128.0], [119.5681, 110.0], [125.027603, 128.0], [127.958, 110.0], [133.058502, 110.0], [141.015305, 110.0], [143.033493, 385.0], [161.044205, 999.0], [169.027206, 110.0], [171.105499, 110.0], [177.033203, 110.0], [179.050903, 733.0], [187.0439, 110.0], [189.050095, 110.0], [200.951401, 110.0], [219.102402, 110.0], [228.999298, 110.0], [230.915207, 110.0], [239.040894, 110.0], [257.914307, 110.0], [263.069885, 128.0], [270.058899, 110.0], [301.048889, 110.0], [305.066101, 110.0], [319.0448, 110.0], [364.975006, 110.0], [365.090515, 257.0], [379.09729, 110.0], [423.940002, 110.0], [425.066406, 110.0], [461.060089, 110.0], [461.346893, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 1144.5638 Da; putative annotation: (3?,5?,9?,16?,18?,22?)-22-Acetoxy-16-hydroxy-13,28-epoxyoleanan-3-yl 6-deoxy-?-L-mannopyranosyl-(1->2)-?-D-galactopyranosyl-(1->3)-[?-D-glucopyranosyl-(1->2)]-?-D-glucopyran osiduronic acid; putative formula: C56H88O24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1293.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:2322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343746", "EXTRACTSCAN": "22207", "SCANS": "22207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkj-9500000000-60367ee26bb44148dc2a"}, "peaks": [[71.012497, 897.0], [73.028, 364.0], [75.007301, 394.0], [78.507797, 105.0], [82.906601, 108.0], [83.012299, 251.0], [85.028198, 773.0], [87.007401, 275.0], [89.023003, 384.0], [89.870102, 99.0], [95.012497, 241.0], [99.007202, 745.0], [101.022903, 999.0], [103.038902, 110.0], [113.023399, 614.0], [115.038498, 127.0], [131.0336, 394.0], [141.542297, 115.0], [143.033997, 185.0], [145.012802, 515.0], [205.071106, 201.0], [220.401199, 99.0], [410.019714, 139.0], [460.490997, 114.0], [534.983215, 132.0], [580.347412, 123.0], [715.044983, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 164.0838 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343747", "EXTRACTSCAN": "22208", "SCANS": "22208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9710200000-4702c67930622b3a4528"}, "peaks": [[57.0336, 293.0], [59.012901, 529.0], [69.033501, 145.0], [71.012802, 251.0], [72.992104, 751.0], [73.028503, 576.0], [75.007896, 509.0], [81.033501, 214.0], [83.049103, 149.0], [85.028603, 414.0], [87.007698, 431.0], [87.044098, 192.0], [89.0233, 152.0], [95.0494, 216.0], [97.028503, 283.0], [99.008003, 145.0], [99.044098, 347.0], [101.023499, 253.0], [107.049599, 131.0], [109.027802, 139.0], [109.065002, 229.0], [111.044601, 294.0], [113.023399, 170.0], [115.039299, 243.0], [121.064697, 232.0], [123.044502, 199.0], [125.059998, 211.0], [127.039001, 165.0], [135.080704, 159.0], [137.059998, 275.0], [139.039001, 188.0], [141.055298, 161.0], [149.060303, 209.0], [149.097198, 131.0], [151.076096, 184.0], [161.096405, 166.0], [163.076004, 202.0], [177.091995, 176.0], [179.071106, 191.0], [193.0867, 146.0], [205.087402, 176.0], [219.101807, 159.0], [225.769699, 144.0], [231.066406, 141.0], [263.129089, 135.0], [325.127899, 145.0], [365.119202, 132.0], [369.116394, 166.0], [401.136993, 999.0], [401.187286, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-oxindole-3-acetic acid CollisionEnergy:102040 (delta mass: 127.0243 Da; putative annotation: N/A; putative formula: CHN7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_Da:scan:742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343748", "EXTRACTSCAN": "22209", "SCANS": "22209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-ddca4aae9c8397a2fda4"}, "peaks": [[107.049797, 12.0], [112.985703, 551.0], [113.989098, 10.0], [127.742104, 11.0], [128.050201, 75.0], [131.037598, 33.0], [136.909698, 45.0], [144.045395, 222.0], [146.061203, 405.0], [147.063797, 13.0], [172.039795, 87.0], [180.9729, 36.0], [181.123398, 13.0], [187.007401, 132.0], [190.050995, 999.0], [191.054398, 50.0], [220.923996, 16.0], [249.087799, 208.0], [250.092606, 11.0], [276.921906, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 362.1373 Da; putative annotation: N/A; putative formula: C12H22N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F4_neg_2:scan:1887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343749", "EXTRACTSCAN": "22210", "SCANS": "22210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-7910010000-4d2a3efefe3ec257615a"}, "peaks": [[57.033699, 413.0], [59.013, 524.0], [71.013, 397.0], [72.992104, 999.0], [73.028702, 922.0], [75.007896, 405.0], [79.956398, 439.0], [80.964401, 525.0], [81.033798, 231.0], [83.013, 203.0], [85.028397, 431.0], [87.007896, 618.0], [97.028801, 384.0], [99.007698, 423.0], [101.023499, 308.0], [107.049698, 266.0], [109.028503, 269.0], [111.008003, 255.0], [111.044296, 393.0], [113.024002, 317.0], [115.039597, 216.0], [116.928101, 520.0], [121.064903, 270.0], [123.0439, 416.0], [125.023598, 379.0], [127.039398, 233.0], [129.018799, 380.0], [135.043701, 282.0], [135.080002, 208.0], [137.023804, 203.0], [139.039307, 382.0], [141.0186, 200.0], [141.054794, 291.0], [149.059906, 317.0], [149.0961, 205.0], [160.840897, 213.0], [163.075394, 332.0], [167.071503, 215.0], [175.076401, 252.0], [177.054993, 226.0], [177.092697, 212.0], [191.071594, 287.0], [193.086899, 223.0], [220.979904, 577.0], [221.005798, 351.0], [229.086807, 208.0], [303.158691, 317.0], [361.130798, 238.0], [511.184998, 311.0], [555.163879, 935.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Saliva:scan:3286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343750", "EXTRACTSCAN": "22211", "SCANS": "22211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-9878a800fe2e0e564f32"}, "peaks": [[51.071499, 31.0], [84.785103, 35.0], [86.024101, 40.0], [87.925301, 43.0], [99.888496, 37.0], [103.920097, 59.0], [104.060402, 31.0], [127.959396, 34.0], [134.061295, 54.0], [144.045395, 97.0], [146.024399, 311.0], [146.060806, 65.0], [160.039902, 87.0], [162.055893, 602.0], [164.071396, 999.0], [172.039703, 58.0], [190.050705, 246.0], [208.060699, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 61.9935 Da; putative annotation: N/A; putative formula: H2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:4003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343751", "EXTRACTSCAN": "22212", "SCANS": "22212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-569775283be7d921c46c"}, "peaks": [[74.024597, 13.0], [77.737999, 12.0], [127.326103, 10.0], [168.004303, 13.0], [170.018997, 46.0], [182.006699, 30.0], [191.038193, 13.0], [193.035004, 999.0], [203.981003, 11.0], [211.045502, 65.0], [237.024902, 74.0], [246.769302, 11.0], [255.0354, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Nitroso-8-quinolinol (delta mass: 32.0251 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:34:scan:3011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343752", "EXTRACTSCAN": "22213", "SCANS": "22213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-a36da8c4163393fb847c"}, "peaks": [[145.040497, 471.0], [173.033798, 999.0], [174.037003, 24.0], [175.049393, 275.0], [205.060898, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 354.1688 Da; putative annotation: N/A; putative formula: C19H30O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343753", "EXTRACTSCAN": "22214", "SCANS": "22214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-7910000000-417792df4d8c767ce3b0"}, "peaks": [[59.013, 840.0], [71.0131, 538.0], [72.992203, 670.0], [73.028603, 864.0], [75.007896, 670.0], [80.915802, 310.0], [81.033699, 336.0], [83.049301, 346.0], [85.028397, 999.0], [87.008003, 760.0], [87.044098, 265.0], [89.0233, 221.0], [97.028397, 445.0], [99.008003, 368.0], [99.044296, 549.0], [101.023598, 480.0], [107.0495, 276.0], [109.0289, 392.0], [111.008102, 296.0], [111.044197, 585.0], [113.023499, 634.0], [113.059998, 345.0], [115.039497, 329.0], [123.044197, 492.0], [123.080101, 278.0], [125.024002, 397.0], [125.060097, 394.0], [125.872398, 277.0], [127.039497, 488.0], [135.044403, 221.0], [137.060196, 569.0], [139.0392, 410.0], [139.076797, 235.0], [141.055405, 306.0], [143.034897, 249.0], [149.060898, 279.0], [151.075394, 238.0], [160.842102, 415.0], [161.060104, 338.0], [162.838898, 441.0], [163.0755, 273.0], [165.055099, 224.0], [167.070694, 251.0], [189.089996, 246.0], [203.106995, 266.0], [222.120605, 404.0], [222.146194, 478.0], [245.119003, 247.0], [469.213593, 302.0], [515.179016, 777.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:ck-dda:scan:4559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343754", "EXTRACTSCAN": "22215", "SCANS": "22215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-7449000000-2699d5e60d8529656a95"}, "peaks": [[53.151798, 115.0], [59.012299, 278.0], [71.0121, 229.0], [74.689598, 126.0], [78.344101, 151.0], [89.022903, 251.0], [101.023201, 285.0], [161.044601, 263.0], [178.494904, 139.0], [213.379303, 143.0], [257.377014, 168.0], [258.4729, 182.0], [259.719299, 144.0], [323.097687, 999.0], [351.076385, 183.0], [367.217407, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 86.0729 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:7149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343755", "EXTRACTSCAN": "22216", "SCANS": "22216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6921000000-058ff672127257b2d75f"}, "peaks": [[56.664001, 32.0], [59.013199, 347.0], [63.967201, 31.0], [69.033997, 88.0], [71.013298, 263.0], [73.028999, 274.0], [83.013496, 217.0], [85.029198, 95.0], [85.065498, 999.0], [89.024101, 72.0], [91.914101, 92.0], [99.008499, 57.0], [101.0243, 719.0], [102.027702, 45.0], [113.024498, 284.0], [113.060898, 362.0], [114.064003, 54.0], [115.040001, 293.0], [115.805298, 31.0], [119.034897, 96.0], [125.024399, 87.0], [128.948105, 35.0], [129.055695, 244.0], [131.035004, 146.0], [138.148193, 34.0], [139.040207, 38.0], [140.558807, 35.0], [143.035004, 41.0], [157.0504, 189.0], [161.0457, 129.0], [169.014297, 109.0], [171.066193, 86.0], [174.071503, 36.0], [183.444504, 32.0], [189.076706, 520.0], [190.080994, 57.0], [231.087799, 48.0], [235.1185, 659.0], [236.122299, 50.0], [241.021393, 33.0], [264.445312, 38.0], [286.706909, 35.0], [290.6073, 34.0], [291.10791, 39.0], [295.709991, 36.0], [310.240692, 34.0], [343.222107, 37.0], [356.813995, 46.0], [381.176605, 521.0], [382.179688, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 320.1286 Da; putative annotation: N/A; putative formula: C16H21N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097179_n:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343756", "EXTRACTSCAN": "22217", "SCANS": "22217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9452000000-c9f59d7fb5c43265008f"}, "peaks": [[50.241798, 79.0], [58.083698, 71.0], [59.010101, 84.0], [59.012501, 999.0], [61.056301, 63.0], [61.499802, 64.0], [64.883797, 72.0], [66.316498, 78.0], [67.1866, 76.0], [71.012604, 511.0], [73.028198, 117.0], [85.028297, 175.0], [88.945198, 77.0], [89.023201, 717.0], [101.022697, 90.0], [113.023003, 90.0], [141.080795, 112.0], [141.091202, 294.0], [156.041107, 77.0], [174.955505, 249.0], [185.081604, 720.0], [245.083206, 222.0], [248.106598, 105.0], [257.082214, 110.0], [260.104614, 465.0], [275.130188, 294.0], [278.117615, 174.0], [287.092499, 126.0], [289.073212, 91.0], [289.109314, 165.0], [293.139099, 227.0], [304.096497, 143.0], [315.091309, 84.0], [319.118805, 393.0], [345.100098, 399.0], [425.183289, 191.0], [469.170807, 137.0], [513.162476, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of sucrose CollisionEnergy:102040 (delta mass: 200.0307 Da; putative annotation: N/A; putative formula: C5N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_15_HILICneg:scan:13166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343757", "EXTRACTSCAN": "22218", "SCANS": "22218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-9322060000-33252cd73e12c59a8986"}, "peaks": [[45.7668, 218.0], [46.5914, 244.0], [47.3526, 247.0], [58.573399, 274.0], [59.014198, 354.0], [71.014, 419.0], [89.024696, 683.0], [143.865707, 268.0], [157.901505, 286.0], [179.0569, 365.0], [200.108307, 258.0], [209.636505, 264.0], [288.914307, 248.0], [341.109497, 699.0], [503.163513, 999.0], [541.139709, 778.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 391.1383 Da; putative annotation: N/A; putative formula: C21H22N5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:1458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343758", "EXTRACTSCAN": "22219", "SCANS": "22219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1910000000-d1f1badee5fec51c699e"}, "peaks": [[83.049202, 20.0], [85.028297, 201.0], [87.007599, 27.0], [89.023201, 248.0], [93.033699, 34.0], [99.0075, 84.0], [99.0439, 17.0], [101.0233, 360.0], [102.026703, 19.0], [111.007401, 26.0], [113.023201, 226.0], [119.033897, 154.0], [121.028099, 22.0], [125.023102, 69.0], [127.000198, 999.0], [129.018005, 24.0], [131.033997, 23.0], [137.023499, 260.0], [139.001907, 24.0], [143.033798, 73.0], [145.028503, 33.0], [147.0298, 23.0], [149.044693, 22.0], [152.010605, 26.0], [152.994507, 39.0], [153.0177, 32.0], [159.028305, 34.0], [161.0448, 227.0], [163.039001, 86.0], [167.033401, 63.0], [171.101303, 77.0], [175.037598, 18.0], [179.054703, 73.0], [191.019501, 25.0], [209.118195, 25.0], [216.7034, 18.0], [219.5009, 17.0], [237.149094, 30.0], [253.050903, 94.0], [255.233902, 61.0], [259.061188, 63.0], [269.045197, 148.0], [270.049713, 28.0], [282.05661, 17.0], [283.059509, 17.0], [297.078705, 116.0], [304.91391, 19.0], [323.053711, 17.0], [341.2323, 18.0], [417.249207, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 43.9845 Da; putative annotation: N/A; putative formula: N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:7794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343759", "EXTRACTSCAN": "22220", "SCANS": "22220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0900004000-1b709fa85ba86bb57e54"}, "peaks": [[96.9599, 15.0], [113.024101, 22.0], [125.0242, 10.0], [133.029297, 79.0], [135.044998, 70.0], [161.024094, 999.0], [162.027496, 36.0], [173.516907, 15.0], [173.538498, 121.0], [173.561905, 15.0], [179.035095, 22.0], [289.038605, 44.0], [297.097504, 10.0], [315.109009, 16.0], [461.165894, 36.0], [503.1763, 77.0], [665.108276, 11.0], [665.208191, 524.0], [665.395386, 12.0], [666.211426, 72.0], [709.203125, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 750.412 Da; putative annotation: N/A; putative formula: C52H54N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.468000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_GE12_01_3230:scan:399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343760", "EXTRACTSCAN": "22221", "SCANS": "22221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000370-bf0085d51ffcadce3af8"}, "peaks": [[89.022697, 104.0], [89.966599, 14.0], [95.012604, 77.0], [101.024597, 307.0], [113.0242, 194.0], [115.038597, 116.0], [119.035004, 313.0], [125.022797, 142.0], [143.034302, 157.0], [149.043503, 44.0], [161.0439, 265.0], [163.058899, 90.0], [179.017807, 31.0], [179.055298, 115.0], [179.358505, 43.0], [205.071198, 30.0], [213.093094, 37.0], [225.072906, 26.0], [271.779388, 12.0], [292.395203, 77.0], [306.088989, 18.0], [575.355286, 31.0], [576.367371, 61.0], [721.418518, 408.0], [722.416382, 69.0], [737.418823, 55.0], [740.099609, 203.0], [742.996582, 40.0], [791.422119, 21.0], [811.710327, 29.0], [876.541687, 38.0], [883.47052, 999.0], [883.742371, 41.0], [884.045471, 28.0], [884.476013, 297.0], [884.707886, 36.0], [885.506775, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 62.0015 Da; putative annotation: N/A; putative formula: C2H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:3127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343761", "EXTRACTSCAN": "22222", "SCANS": "22222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-077i-0910000000-6571ed13ae69d4a69e9d"}, "peaks": [[93.038902, 207.0], [105.069504, 102.0], [106.0401, 204.0], [106.047997, 68.0], [107.053101, 34.0], [108.019402, 138.0], [109.0299, 69.0], [121.025803, 36.0], [121.065399, 291.0], [131.044907, 473.0], [133.028305, 343.0], [147.034805, 80.0], [148.052307, 282.0], [149.048203, 121.0], [149.059402, 525.0], [158.036194, 229.0], [159.044495, 999.0], [161.020905, 336.0], [162.029999, 442.0], [177.052505, 856.0], [203.029694, 94.0], [221.042099, 467.0], [221.055603, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 418.1631 Da; putative annotation: N/A; putative formula: C25H27N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_H1:scan:880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343762", "EXTRACTSCAN": "22223", "SCANS": "22223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9345000000-71a608e337d6108b179b"}, "peaks": [[59.013199, 686.0], [71.013199, 427.0], [83.013802, 288.0], [89.0242, 565.0], [91.916298, 284.0], [101.024101, 287.0], [118.923302, 275.0], [145.051193, 384.0], [208.075302, 312.0], [210.951706, 267.0], [240.513107, 276.0], [266.23111, 290.0], [359.231689, 309.0], [389.161896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 77.0363 Da; putative annotation: N/A; putative formula: C4H3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run279:scan:353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343763", "EXTRACTSCAN": "22224", "SCANS": "22224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-7960000000-cd1335f8a4cda1f7e6aa"}, "peaks": [[59.013699, 501.0], [61.927898, 30.0], [71.013802, 283.0], [71.015999, 52.0], [73.029404, 342.0], [74.580101, 25.0], [78.447304, 29.0], [82.206398, 26.0], [82.381699, 28.0], [85.029503, 95.0], [87.008698, 27.0], [89.024399, 310.0], [97.029503, 30.0], [99.008698, 62.0], [101.024399, 108.0], [113.024498, 89.0], [113.801201, 33.0], [117.019402, 638.0], [119.035103, 138.0], [123.6464, 25.0], [126.489601, 32.0], [127.1063, 28.0], [132.312897, 32.0], [133.050507, 31.0], [135.045303, 90.0], [135.066406, 127.0], [140.9729, 25.0], [147.9021, 50.0], [147.910797, 88.0], [147.920502, 99.0], [147.929504, 75.0], [147.938095, 47.0], [147.947296, 30.0], [153.019501, 68.0], [156.228897, 29.0], [156.646805, 28.0], [158.039902, 31.0], [160.976593, 36.0], [161.045593, 96.0], [163.427399, 27.0], [173.499496, 60.0], [173.975006, 32.0], [179.056198, 136.0], [202.078796, 999.0], [202.095993, 205.0], [202.100601, 129.0], [221.327301, 30.0], [231.013596, 30.0], [297.119385, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 143.0371 Da; putative annotation: N/A; putative formula: C9H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343764", "EXTRACTSCAN": "22225", "SCANS": "22225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9600000000-1ddc67e06ff0422312c9"}, "peaks": [[51.168098, 153.0], [52.0387, 154.0], [54.323002, 141.0], [58.162601, 146.0], [59.012501, 504.0], [72.083099, 158.0], [72.991699, 599.0], [73.028, 316.0], [75.427101, 168.0], [78.948997, 211.0], [79.208603, 196.0], [85.028, 523.0], [89.023003, 285.0], [91.805496, 201.0], [91.858101, 180.0], [103.002403, 318.0], [113.0233, 999.0], [116.0495, 311.0], [123.7379, 170.0], [124.966499, 173.0], [160.039795, 304.0], [193.034805, 613.0], [208.423996, 170.0], [244.8638, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 118.0479 Da; putative annotation: N/A; putative formula: C2H6N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S1_W1:scan:797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343765", "EXTRACTSCAN": "22226", "SCANS": "22226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfu-9712000000-3b2be5587cc11938e839"}, "peaks": [[59.013699, 811.0], [61.989498, 49.0], [71.016403, 157.0], [83.017502, 170.0], [85.029503, 115.0], [89.025703, 88.0], [91.055496, 919.0], [120.045097, 136.0], [131.034897, 71.0], [153.028595, 999.0], [163.066193, 317.0], [171.104401, 81.0], [191.052307, 429.0], [201.114594, 352.0], [327.212494, 562.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 204.1518 Da; putative annotation: N/A; putative formula: C7H20N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_049:scan:3714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343766", "EXTRACTSCAN": "22227", "SCANS": "22227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9720000000-b513e94751f5cb009415"}, "peaks": [[57.033699, 708.0], [59.012798, 999.0], [61.834499, 155.0], [63.803699, 154.0], [71.050003, 172.0], [72.992302, 478.0], [73.028503, 587.0], [75.007896, 199.0], [81.269501, 157.0], [83.011703, 157.0], [83.048798, 258.0], [85.028702, 308.0], [87.007599, 679.0], [88.151604, 144.0], [95.0485, 202.0], [97.0289, 202.0], [97.064598, 226.0], [99.0439, 210.0], [105.986397, 181.0], [109.064301, 240.0], [111.008003, 230.0], [111.044403, 291.0], [113.023598, 247.0], [113.058998, 282.0], [121.0653, 248.0], [123.045097, 172.0], [125.059303, 222.0], [135.0802, 190.0], [137.095703, 175.0], [139.075607, 367.0], [139.110703, 188.0], [141.0905, 251.0], [149.060501, 214.0], [151.111893, 176.0], [153.091202, 202.0], [156.581406, 164.0], [177.128006, 210.0], [178.263199, 228.0], [181.085693, 185.0], [203.1427, 266.0], [205.159607, 255.0], [217.158997, 296.0], [231.175293, 368.0], [283.457397, 214.0], [337.186615, 175.0], [381.180603, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 72.0226 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:3307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343767", "EXTRACTSCAN": "22228", "SCANS": "22228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9510000000-bb21f718bfa892782cb2"}, "peaks": [[43.019001, 86.0], [44.998199, 172.0], [57.031601, 86.0], [59.010899, 270.0], [59.857101, 37.0], [64.968803, 37.0], [65.810898, 37.0], [69.034897, 37.0], [70.793999, 37.0], [71.014099, 172.0], [71.7621, 37.0], [73.029602, 129.0], [77.002296, 86.0], [81.028297, 37.0], [83.0112, 86.0], [85.025902, 290.0], [86.0019, 37.0], [87.007103, 999.0], [88.779198, 37.0], [89.0243, 215.0], [97.026604, 215.0], [99.002296, 43.0], [101.021896, 215.0], [111.010902, 129.0], [113.0233, 498.0], [115.040298, 43.0], [116.926102, 86.0], [117.9282, 86.0], [119.038803, 43.0], [125.018501, 43.0], [129.020905, 86.0], [137.018997, 43.0], [141.017303, 86.0], [143.037094, 43.0], [149.002701, 37.0], [161.046204, 86.0], [171.026703, 86.0], [174.999207, 43.0], [189.031006, 43.0], [195.040894, 37.0], [197.152496, 37.0], [206.100098, 37.0], [208.979095, 37.0], [219.058807, 43.0], [231.026398, 43.0], [258.973907, 37.0], [263.013, 37.0], [277.197998, 37.0], [279.227997, 129.0], [339.199402, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of harmol///HarmolHCl2H2O///Harmol CollisionEnergy:205060 (delta mass: 14.0286 Da; putative annotation: N/A; putative formula: H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_57:scan:1282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343768", "EXTRACTSCAN": "22229", "SCANS": "22229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-d2e2237bc19bccce03e7"}, "peaks": [[110.686996, 48.0], [140.903, 48.0], [168.048096, 458.0], [172.3871, 48.0], [195.135803, 114.0], [196.075897, 378.0], [197.0495, 344.0], [197.062897, 999.0], [197.696899, 124.0], [211.123901, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6-quinolinesulfonamide (delta mass: 46.0135 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_D6_547:scan:4452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343769", "EXTRACTSCAN": "22230", "SCANS": "22230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7690000000-dc14e5af604aed0dd8d3"}, "peaks": [[51.4524, 41.0], [55.5592, 54.0], [68.330704, 46.0], [77.857597, 50.0], [78.718002, 51.0], [78.965202, 172.0], [94.337799, 50.0], [96.976097, 393.0], [98.556396, 51.0], [102.847198, 66.0], [108.217201, 60.0], [124.971397, 83.0], [130.777496, 64.0], [150.097198, 60.0], [169.184799, 63.0], [181.426697, 52.0], [191.056396, 337.0], [196.961197, 61.0], [209.6689, 56.0], [211.062698, 999.0], [225.247604, 60.0], [235.308594, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 25.4126 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S031:scan:12187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343770", "EXTRACTSCAN": "22231", "SCANS": "22231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-df5933c61a5e70646889"}, "peaks": [[101.027901, 63.0], [103.004204, 64.0], [107.045303, 43.0], [113.0243, 208.0], [123.047501, 69.0], [146.061905, 58.0], [148.077103, 999.0], [149.080399, 76.0], [185.121796, 220.0], [187.072906, 43.0], [187.095901, 57.0], [187.108597, 145.0], [190.050797, 94.0], [191.023193, 44.0], [191.034607, 254.0], [191.052795, 60.0], [191.072495, 97.0], [191.471497, 202.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343771", "EXTRACTSCAN": "22232", "SCANS": "22232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-6930000000-6d7e63d3081ea532f8af"}, "peaks": [[55.019501, 52.0], [59.0149, 563.0], [69.0355, 58.0], [73.030502, 499.0], [83.013397, 85.0], [85.029297, 398.0], [87.0084, 435.0], [87.045998, 261.0], [91.055199, 111.0], [95.050903, 68.0], [97.027802, 92.0], [99.044502, 455.0], [109.029198, 244.0], [113.024002, 223.0], [113.060097, 136.0], [115.039902, 100.0], [122.034203, 103.0], [123.045303, 52.0], [125.026398, 404.0], [127.039902, 132.0], [135.044006, 108.0], [137.023895, 355.0], [137.061905, 328.0], [139.041107, 261.0], [153.0233, 58.0], [153.062393, 144.0], [163.041504, 194.0], [167.0345, 60.0], [170.160599, 122.0], [171.062698, 107.0], [179.034607, 62.0], [180.039398, 31.0], [181.052704, 236.0], [193.049103, 162.0], [197.045807, 131.0], [199.060394, 576.0], [209.079102, 236.0], [211.059906, 407.0], [227.086899, 35.0], [253.068298, 111.0], [271.082092, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 483.3931 Da; putative annotation: N/A; putative formula: C29H57NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "676.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-10_neg_1:scan:4334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343772", "EXTRACTSCAN": "22233", "SCANS": "22233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9330115000-79ecca9b047d33d7733a"}, "peaks": [[53.702, 57.0], [54.141102, 70.0], [57.266701, 57.0], [59.012798, 190.0], [71.012802, 423.0], [72.992203, 99.0], [75.007698, 99.0], [81.270798, 56.0], [85.028503, 381.0], [87.007698, 168.0], [98.593002, 63.0], [99.007797, 108.0], [103.002998, 66.0], [113.0233, 456.0], [121.572304, 58.0], [191.715607, 64.0], [199.133102, 135.0], [221.278793, 247.0], [227.165497, 95.0], [242.175293, 111.0], [257.213287, 80.0], [260.187408, 91.0], [270.170197, 96.0], [278.489594, 58.0], [303.16449, 75.0], [482.384796, 260.0], [500.396515, 378.0], [614.436829, 81.0], [658.426025, 80.0], [676.427673, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 598.5823 Da; putative annotation: N/A; putative formula: C45H74O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.605000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_2_NEG_C18:scan:12342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343773", "EXTRACTSCAN": "22234", "SCANS": "22234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbc-2194000000-047677e2b1e2119b68c7"}, "peaks": [[50.3661, 13.0], [59.013802, 17.0], [60.549, 16.0], [64.250801, 13.0], [68.2967, 14.0], [78.954399, 21.0], [78.959099, 367.0], [81.3899, 13.0], [93.299599, 15.0], [96.969704, 79.0], [152.996002, 279.0], [172.059006, 14.0], [178.282501, 20.0], [184.269104, 14.0], [205.196594, 20.0], [223.001694, 156.0], [237.693405, 16.0], [239.410797, 14.0], [241.012497, 699.0], [255.233597, 999.0], [255.265503, 26.0], [256.237915, 27.0], [259.022797, 67.0], [259.243896, 78.0], [282.252899, 28.0], [297.038605, 76.0], [303.233704, 723.0], [304.237915, 24.0], [305.248505, 42.0], [306.252899, 28.0], [307.256195, 27.0], [315.049988, 41.0], [345.560486, 18.0], [391.226196, 173.0], [553.278992, 88.0], [571.289978, 21.0], [742.047119, 16.0], [857.5177, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.beta.-Naltrexol (delta mass: 18.0109 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N02_D2_B_NEG:scan:2112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343774", "EXTRACTSCAN": "22235", "SCANS": "22235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0059000000-e04739377bf6642c35a5"}, "peaks": [[53.197102, 12.0], [54.2243, 14.0], [59.824699, 13.0], [64.190804, 12.0], [76.230499, 13.0], [89.485298, 14.0], [99.758499, 15.0], [104.664101, 15.0], [122.035202, 12.0], [126.8423, 14.0], [132.0056, 16.0], [150.067001, 23.0], [177.091507, 26.0], [193.392105, 14.0], [221.935501, 22.0], [230.131393, 15.0], [240.102997, 17.0], [244.110001, 24.0], [250.755203, 17.0], [254.119202, 26.0], [255.126694, 178.0], [256.134491, 161.0], [270.187012, 187.0], [273.139008, 34.0], [273.184692, 16.0], [280.171387, 31.0], [292.120209, 19.0], [298.145294, 15.0], [298.181396, 312.0], [299.116913, 167.0], [299.16391, 25.0], [300.123505, 47.0], [314.177887, 68.0], [316.155487, 28.0], [316.192413, 71.0], [342.130493, 21.0], [342.171204, 902.0], [360.182709, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 334.0543 Da; putative annotation: N/A; putative formula: C13H18O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_120:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343775", "EXTRACTSCAN": "22236", "SCANS": "22236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-56a7ab4e421d74e9bc4c"}, "peaks": [[59.014301, 113.0], [64.367699, 17.0], [72.989899, 57.0], [72.994904, 117.0], [73.0261, 134.0], [73.031403, 251.0], [83.013496, 24.0], [85.029198, 373.0], [87.007202, 999.0], [87.013802, 94.0], [95.011101, 24.0], [95.016899, 32.0], [99.0112, 34.0], [101.019203, 32.0], [101.027397, 74.0], [103.034203, 29.0], [103.042397, 104.0], [113.0242, 575.0], [115.003403, 544.0], [129.016403, 31.0], [129.025803, 22.0], [131.030197, 245.0], [131.042603, 94.0], [146.404495, 33.0], [146.427399, 39.0], [146.448593, 26.0], [157.017197, 299.0], [165.022095, 22.0], [175.024597, 665.0], [178.247604, 20.0], [183.026596, 32.0], [193.029297, 79.0], [201.566299, 21.0], [217.047394, 19.0], [229.022598, 27.0], [229.045593, 46.0], [273.024414, 98.0], [291.033997, 34.0], [325.302002, 18.0], [364.147095, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 72.0206 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343776", "EXTRACTSCAN": "22237", "SCANS": "22237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-6960000000-8517191c871de8c3883e"}, "peaks": [[55.017601, 41.0], [57.033298, 55.0], [59.012501, 30.0], [67.0177, 16.0], [69.033203, 113.0], [71.012398, 52.0], [72.991699, 33.0], [73.028099, 30.0], [78.957603, 96.0], [79.956001, 117.0], [80.963997, 97.0], [81.033203, 46.0], [83.012497, 44.0], [83.048897, 36.0], [85.028198, 206.0], [87.007401, 23.0], [87.044098, 13.0], [93.033501, 21.0], [95.012398, 83.0], [97.028297, 44.0], [99.0075, 27.0], [99.0439, 18.0], [101.023201, 56.0], [111.0065, 28.0], [111.0439, 55.0], [113.023003, 530.0], [121.027901, 15.0], [123.007103, 18.0], [123.043602, 45.0], [124.015198, 14.0], [125.0233, 59.0], [127.740997, 12.0], [131.014496, 16.0], [137.023605, 22.0], [139.002197, 150.0], [139.039093, 16.0], [145.093994, 13.0], [152.993805, 14.0], [154.998505, 27.0], [157.012894, 465.0], [157.877594, 12.0], [167.034302, 29.0], [187.0233, 13.0], [203.000504, 20.0], [203.056793, 12.0], [229.035004, 42.0], [246.992096, 60.0], [247.046005, 999.0], [247.074799, 18.0], [247.084702, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 240.0416 Da; putative annotation: N/A; putative formula: C6H12N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343777", "EXTRACTSCAN": "22238", "SCANS": "22238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-0930000000-a1e983e3d14054c76efb"}, "peaks": [[59.012501, 31.0], [61.986801, 14.0], [71.012398, 25.0], [72.9916, 29.0], [74.715302, 14.0], [88.986603, 30.0], [89.022903, 36.0], [91.797302, 32.0], [99.006897, 17.0], [101.023102, 24.0], [109.028099, 47.0], [113.0233, 14.0], [123.043602, 37.0], [133.028305, 79.0], [134.036301, 32.0], [134.816406, 14.0], [135.0439, 818.0], [136.0466, 14.0], [137.022995, 29.0], [151.038803, 23.0], [160.015701, 15.0], [161.0233, 573.0], [163.039795, 20.0], [175.038696, 69.0], [176.046707, 14.0], [177.018402, 51.0], [177.053894, 24.0], [179.017593, 17.0], [179.022095, 17.0], [179.033905, 924.0], [179.050003, 26.0], [180.037903, 25.0], [187.039795, 16.0], [191.034698, 22.0], [193.050095, 46.0], [197.044998, 38.0], [219.0298, 56.0], [221.044998, 60.0], [233.902695, 14.0], [239.034698, 24.0], [257.045197, 999.0], [258.047913, 20.0], [273.111694, 18.0], [297.075897, 14.0], [300.362, 18.0], [323.076202, 81.0], [341.06601, 162.0], [355.103088, 34.0], [535.144714, 20.0], [549.070618, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 178.1154 Da; putative annotation: N/A; putative formula: C15H14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301307_JF_TARA_TREC_SPE_DOM_002_Z00_PPL_4_Neg:scan:2431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343778", "EXTRACTSCAN": "22239", "SCANS": "22239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01e9-9500010000-c3cd07ea9631497832d3"}, "peaks": [[57.0336, 327.0], [59.012901, 804.0], [69.033798, 155.0], [71.013, 231.0], [71.049103, 172.0], [72.992302, 482.0], [73.028503, 578.0], [75.007797, 184.0], [78.918098, 452.0], [79.956497, 550.0], [80.915802, 336.0], [80.964401, 999.0], [81.033699, 171.0], [83.0494, 253.0], [85.028603, 194.0], [87.007698, 322.0], [87.044197, 211.0], [95.049103, 172.0], [96.959198, 691.0], [97.028397, 323.0], [97.064697, 287.0], [99.008102, 219.0], [101.0233, 201.0], [109.028603, 185.0], [111.008102, 228.0], [111.044098, 217.0], [113.023598, 222.0], [116.927498, 286.0], [121.065002, 255.0], [123.044197, 254.0], [125.022797, 172.0], [126.904198, 478.0], [127.039299, 256.0], [135.080505, 203.0], [137.060303, 218.0], [137.096405, 212.0], [147.080704, 158.0], [149.060196, 205.0], [149.096603, 185.0], [151.075607, 213.0], [161.060394, 165.0], [163.076004, 176.0], [177.112701, 294.0], [189.090805, 161.0], [218.481903, 601.0], [229.123703, 163.0], [369.204102, 155.0], [475.234406, 383.0], [519.146484, 565.0], [519.249878, 731.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 132.1529 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096977_n:scan:1714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343779", "EXTRACTSCAN": "22240", "SCANS": "22240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9400000000-16a8e7ab59e794a1fb84"}, "peaks": [[56.791199, 245.0], [59.012299, 778.0], [67.268097, 189.0], [71.012299, 483.0], [72.485298, 198.0], [75.289803, 190.0], [75.652199, 203.0], [77.137299, 208.0], [85.028, 258.0], [89.023003, 999.0], [101.0233, 305.0], [112.9842, 259.0], [113.023399, 299.0], [115.180603, 268.0], [131.138107, 256.0], [193.106201, 313.0], [201.600494, 258.0], [404.050415, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 111.0322 Da; putative annotation: PYROGLUTAMIC ACID; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:2522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343780", "EXTRACTSCAN": "22241", "SCANS": "22241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0911000000-6c413f11cd699919333c"}, "peaks": [[82.030296, 88.0], [84.045998, 19.0], [109.078003, 13.0], [110.026001, 25.0], [112.041496, 15.0], [114.057098, 11.0], [127.051903, 60.0], [128.035904, 999.0], [130.087601, 219.0], [167.0811, 13.0], [167.117706, 14.0], [171.148895, 12.0], [180.100998, 51.0], [195.075806, 16.0], [197.127899, 67.0], [223.108902, 14.0], [238.083099, 105.0], [239.067001, 113.0], [241.119095, 73.0], [308.161713, 49.0], [352.151886, 103.0], [370.161011, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 190.0655 Da; putative annotation: DL-Benzylsuccinic acid; putative formula: C11H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A10_Peach_Peach1:scan:29", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343781", "EXTRACTSCAN": "22242", "SCANS": "22242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-3494000000-a4792689ad56799871ab"}, "peaks": [[59.0131, 37.0], [61.009899, 82.0], [71.013496, 273.0], [73.028999, 30.0], [85.010101, 57.0], [85.029404, 73.0], [89.024803, 15.0], [95.013702, 12.0], [97.029198, 32.0], [99.025597, 15.0], [101.024902, 68.0], [109.0298, 12.0], [113.025101, 85.0], [115.020699, 95.0], [129.037598, 16.0], [163.062302, 12.0], [171.046997, 43.0], [181.0728, 16.0], [187.042999, 25.0], [189.058395, 389.0], [206.072205, 23.0], [207.069397, 999.0], [249.078903, 83.0], [261.081207, 15.0], [279.092407, 385.0], [309.100006, 40.0], [369.122314, 675.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 162.0532 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343782", "EXTRACTSCAN": "22243", "SCANS": "22243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-6900000000-9e5c75050d75006c90f5"}, "peaks": [[54.726002, 307.0], [54.898201, 313.0], [71.012901, 630.0], [73.490501, 320.0], [74.1717, 324.0], [85.929703, 290.0], [87.801598, 291.0], [89.023399, 492.0], [97.028503, 309.0], [101.023003, 895.0], [113.023102, 999.0], [126.445702, 308.0], [128.034195, 333.0], [161.0448, 956.0], [179.055099, 726.0], [205.097397, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 19.979 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_44_Top10_posneg:scan:1531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343783", "EXTRACTSCAN": "22244", "SCANS": "22244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9520000000-2fe5eacfd5700b9b937a"}, "peaks": [[59.012901, 128.0], [59.0131, 308.0], [59.013302, 385.0], [59.0135, 287.0], [59.013802, 158.0], [71.012703, 118.0], [71.013, 385.0], [71.013298, 717.0], [71.013603, 999.0], [71.013901, 811.0], [71.014099, 459.0], [71.014397, 127.0], [85.029297, 123.0], [85.029701, 133.0], [85.030098, 101.0], [89.023499, 148.0], [89.023903, 376.0], [89.0243, 631.0], [89.024696, 754.0], [89.025101, 537.0], [89.025497, 284.0], [94.924896, 96.0], [94.9254, 97.0], [101.023399, 126.0], [101.023903, 290.0], [101.024399, 371.0], [101.024902, 275.0], [101.025299, 150.0], [113.0243, 105.0], [113.035698, 108.0], [113.036201, 112.0], [153.065994, 167.0], [153.066895, 214.0], [153.067703, 195.0], [153.068604, 125.0], [177.038406, 207.0], [177.039597, 393.0], [177.040695, 532.0], [177.041794, 411.0], [177.042892, 232.0], [179.053802, 110.0], [179.054993, 160.0], [179.056107, 172.0], [179.057297, 137.0], [215.029297, 160.0], [215.030807, 337.0], [215.032303, 527.0], [215.033798, 557.0], [215.035294, 375.0], [215.036804, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 447.38 Da; putative annotation: N/A; putative formula: C23H45N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.556000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC08:scan:1387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343784", "EXTRACTSCAN": "22245", "SCANS": "22245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0003100900-52c3c87eaf096487135a"}, "peaks": [[327.231201, 758.0], [327.234009, 999.0], [403.177185, 945.0], [714.506226, 764.0], [746.491394, 677.0], [790.509094, 818.0], [790.540405, 919.0], [790.544922, 845.0], [791.536926, 188.0], [791.675476, 208.0], [792.31488, 389.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(Difluoromethoxy)-1H-indole-2-carboxylic acid (delta mass: 89.0102 Da; putative annotation: N/A; putative formula: C2H3NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC15:scan:9427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343785", "EXTRACTSCAN": "22246", "SCANS": "22246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0092000000-4fcfec6eae3a10b7d28a"}, "peaks": [[109.913696, 68.0], [226.0289, 999.0], [227.996902, 317.0], [271.044006, 851.0], [271.051788, 554.0], [271.057098, 885.0], [272.052094, 756.0], [289.982208, 74.0], [315.032715, 311.0], [315.038391, 520.0], [315.044006, 304.0], [315.046814, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 224.0318 Da; putative annotation: N/A; putative formula: C10H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:6586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343786", "EXTRACTSCAN": "22247", "SCANS": "22247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-8794000000-2f31827e6065d1ffb366"}, "peaks": [[50.1078, 68.0], [55.047298, 83.0], [56.311699, 71.0], [57.232498, 78.0], [59.013, 474.0], [60.370201, 82.0], [61.845798, 79.0], [62.2379, 82.0], [71.0131, 356.0], [85.028999, 124.0], [87.565002, 89.0], [89.024002, 392.0], [91.612602, 90.0], [91.9142, 94.0], [95.640999, 82.0], [101.023903, 124.0], [110.226601, 100.0], [112.525299, 104.0], [130.953094, 99.0], [137.0242, 132.0], [149.195602, 104.0], [153.555893, 102.0], [165.018906, 222.0], [165.773499, 91.0], [169.014099, 264.0], [179.000107, 110.0], [179.071701, 134.0], [190.807602, 97.0], [197.045303, 232.0], [208.001602, 310.0], [209.009293, 599.0], [239.962906, 126.0], [240.394302, 114.0], [241.035797, 223.0], [251.019699, 438.0], [252.022598, 109.0], [274.690704, 102.0], [283.046112, 277.0], [311.042511, 209.0], [343.067291, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 300.0613 Da; putative annotation: N/A; putative formula: C5H8N12O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:69", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343787", "EXTRACTSCAN": "22248", "SCANS": "22248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi0-9756500000-0c245d763bdfaccb741b"}, "peaks": [[59.012501, 381.0], [61.7869, 60.0], [71.012398, 202.0], [72.897903, 61.0], [79.956001, 202.0], [80.963898, 159.0], [85.028, 115.0], [89.022903, 198.0], [96.968002, 94.0], [101.022903, 159.0], [107.983803, 58.0], [113.022903, 146.0], [113.348999, 65.0], [113.591797, 62.0], [133.113693, 67.0], [136.990005, 82.0], [161.043503, 72.0], [179.054596, 518.0], [199.401993, 66.0], [221.065094, 573.0], [263.076904, 266.0], [293.086792, 120.0], [311.098694, 121.0], [353.109192, 999.0], [401.165497, 83.0], [479.11499, 827.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 348.1066 Da; putative annotation: N/A; putative formula: C15H24O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096815_n:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343788", "EXTRACTSCAN": "22249", "SCANS": "22249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072a-9310010000-ed20903c2694144e55ee"}, "peaks": [[59.012402, 999.0], [60.776199, 155.0], [71.012299, 713.0], [75.007301, 992.0], [85.027603, 217.0], [87.0075, 166.0], [89.023399, 287.0], [96.9589, 799.0], [101.023003, 293.0], [113.022903, 448.0], [129.018097, 315.0], [131.033798, 181.0], [147.028793, 228.0], [200.067505, 188.0], [236.716904, 173.0], [299.71521, 178.0], [340.624207, 170.0], [355.160095, 170.0], [513.146729, 695.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 248.1053 Da; putative annotation: N/A; putative formula: C7H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343789", "EXTRACTSCAN": "22250", "SCANS": "22250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0101-9520000000-771c7c9847a952ef132b"}, "peaks": [[55.018002, 202.0], [57.0336, 235.0], [59.012798, 728.0], [66.008904, 190.0], [68.644501, 188.0], [69.033203, 221.0], [71.012703, 315.0], [72.992203, 564.0], [73.028603, 999.0], [75.007599, 811.0], [80.734497, 190.0], [81.033401, 242.0], [83.012604, 249.0], [85.028801, 342.0], [87.007797, 674.0], [87.044098, 200.0], [94.775299, 164.0], [96.386398, 181.0], [97.028397, 419.0], [99.007896, 256.0], [99.044403, 460.0], [100.490997, 172.0], [101.023499, 243.0], [109.065201, 341.0], [111.044601, 280.0], [113.023697, 220.0], [113.059998, 385.0], [121.065498, 193.0], [123.044403, 341.0], [125.0242, 286.0], [127.0392, 224.0], [129.018097, 310.0], [131.034393, 181.0], [135.081497, 290.0], [139.039307, 237.0], [153.054306, 196.0], [163.0755, 296.0], [170.470505, 176.0], [172.270203, 202.0], [187.078003, 205.0], [203.032394, 157.0], [219.629593, 283.0], [219.655594, 830.0], [247.097305, 250.0], [259.133209, 172.0], [291.123199, 219.0], [303.160004, 299.0], [369.933594, 186.0], [443.194092, 667.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 485.5008 Da; putative annotation: N/A; putative formula: C24H59N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2br_neg:scan:9312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343790", "EXTRACTSCAN": "22251", "SCANS": "22251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9110110000-5d06377ecc4af7b2039b"}, "peaks": [[55.937599, 127.0], [57.810001, 140.0], [59.604698, 125.0], [71.6549, 151.0], [78.957901, 755.0], [85.9953, 196.0], [86.619102, 169.0], [92.218803, 999.0], [96.813499, 135.0], [96.9683, 145.0], [163.136093, 168.0], [169.915497, 141.0], [176.748306, 164.0], [241.010498, 286.0], [281.830811, 153.0], [293.764008, 158.0], [450.670502, 180.0], [486.200989, 181.0], [530.374512, 187.0], [582.474976, 283.0], [624.476074, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 846.4313 Da; putative annotation: N/A; putative formula: C40H62N8O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_RG2_01_3005:scan:191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343791", "EXTRACTSCAN": "22252", "SCANS": "22252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000307-62e6d91e2e24b483aa31"}, "peaks": [[71.0168, 179.0], [75.226501, 67.0], [87.006798, 92.0], [89.024803, 144.0], [101.023399, 112.0], [113.024101, 439.0], [114.031197, 74.0], [119.033203, 310.0], [125.024498, 125.0], [143.035095, 117.0], [152.985306, 99.0], [161.043198, 103.0], [179.053604, 650.0], [181.212204, 39.0], [217.158997, 57.0], [395.27359, 65.0], [520.173096, 53.0], [542.116821, 62.0], [595.324707, 87.0], [600.094116, 62.0], [700.329224, 43.0], [767.387878, 57.0], [799.407715, 640.0], [817.4021, 33.0], [821.07251, 69.0], [947.438416, 62.0], [963.502075, 29.0], [979.479187, 999.0], [980.48053, 427.0], [980.646484, 51.0], [984.495178, 66.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 542.3121 Da; putative annotation: N/A; putative formula: C38H42N2O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:7138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343792", "EXTRACTSCAN": "22253", "SCANS": "22253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9705122000-a79700bac0923ba2b1a9"}, "peaks": [[52.326599, 251.0], [58.1866, 248.0], [59.012901, 891.0], [62.394199, 267.0], [62.713799, 275.0], [70.795403, 259.0], [71.005898, 218.0], [71.012901, 794.0], [73.028603, 328.0], [73.684196, 247.0], [89.023598, 315.0], [101.023499, 724.0], [101.089401, 264.0], [113.023598, 516.0], [135.073303, 231.0], [143.0858, 283.0], [153.7612, 252.0], [158.478607, 252.0], [161.045197, 399.0], [166.9664, 263.0], [179.780701, 261.0], [254.386002, 296.0], [303.496887, 730.0], [303.519806, 544.0], [311.871613, 276.0], [362.647614, 331.0], [387.269104, 285.0], [397.224213, 520.0], [479.266296, 700.0], [510.810303, 290.0], [543.281372, 626.0], [625.322815, 999.0], [697.778198, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 195.1146 Da; putative annotation: N/A; putative formula: C13H13N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E11:scan:920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343793", "EXTRACTSCAN": "22254", "SCANS": "22254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ba1-9660000000-9c36d4eba7d102b70e47"}, "peaks": [[51.9683, 127.0], [57.033699, 150.0], [59.013302, 999.0], [71.013298, 329.0], [71.495903, 140.0], [85.029099, 235.0], [89.0242, 699.0], [97.7061, 135.0], [99.045197, 244.0], [101.0243, 243.0], [111.081299, 223.0], [119.035004, 337.0], [151.967102, 151.0], [153.092499, 160.0], [164.761597, 139.0], [171.1026, 232.0], [173.082596, 231.0], [180.397507, 147.0], [187.098999, 229.0], [202.062805, 304.0], [217.087402, 178.0], [218.059204, 662.0], [232.075195, 284.0], [233.083496, 402.0], [233.912704, 134.0], [247.097, 316.0], [392.725098, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 36.9612 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343794", "EXTRACTSCAN": "22255", "SCANS": "22255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9620000000-cb1e27ecec91edaeb578"}, "peaks": [[59.013, 352.0], [60.0163, 18.0], [68.049797, 30.0], [70.029099, 16.0], [71.0131, 138.0], [73.028801, 45.0], [74.024002, 78.0], [78.958397, 308.0], [86.024002, 13.0], [87.008202, 20.0], [88.039803, 999.0], [89.023903, 271.0], [96.008698, 23.0], [96.959702, 15.0], [96.9692, 607.0], [101.024002, 559.0], [102.027496, 45.0], [103.028198, 16.0], [110.985001, 147.0], [113.0242, 36.0], [114.019402, 138.0], [115.003403, 17.0], [119.034698, 602.0], [119.039101, 21.0], [120.0382, 59.0], [121.038902, 17.0], [130.050705, 71.0], [130.086899, 13.0], [131.034698, 13.0], [134.0457, 108.0], [135.029694, 38.0], [136.981506, 55.0], [143.034607, 15.0], [149.045197, 42.0], [160.061401, 49.0], [165.040497, 28.0], [172.940796, 30.0], [179.056, 14.0], [189.051895, 30.0], [191.055496, 18.0], [193.071899, 17.0], [204.087494, 14.0], [209.066299, 98.0], [211.082108, 442.0], [212.086105, 42.0], [215.952103, 13.0], [216.947906, 68.0], [234.958603, 27.0], [247.028503, 22.0], [247.039398, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 844.2873 Da; putative annotation: N/A; putative formula: C57H40N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-02:scan:817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343795", "EXTRACTSCAN": "22256", "SCANS": "22256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0irr-7911000010-0ae01a0e82c70e4b55f1"}, "peaks": [[50.5942, 86.0], [52.022701, 101.0], [55.367699, 86.0], [57.157902, 92.0], [59.0131, 255.0], [62.672401, 104.0], [64.142303, 111.0], [71.013199, 332.0], [73.0289, 254.0], [83.049698, 119.0], [85.028999, 442.0], [89.024002, 144.0], [91.913399, 136.0], [95.013397, 242.0], [96.969299, 108.0], [97.029099, 155.0], [99.0448, 152.0], [101.0242, 432.0], [106.0075, 106.0], [106.342201, 117.0], [113.0243, 999.0], [121.084702, 114.0], [127.040001, 364.0], [133.050507, 824.0], [137.9133, 116.0], [150.302795, 94.0], [153.850601, 100.0], [167.501801, 123.0], [185.007706, 109.0], [190.457703, 99.0], [201.077103, 199.0], [206.177399, 108.0], [211.420395, 114.0], [274.761902, 115.0], [322.340393, 113.0], [346.980713, 108.0], [355.663391, 105.0], [370.734985, 127.0], [375.147095, 142.0], [555.335205, 114.0], [573.731384, 136.0], [602.279175, 131.0], [678.450989, 114.0], [775.62793, 177.0], [839.204529, 122.0], [842.038879, 135.0], [884.080017, 149.0], [891.352783, 125.0], [939.170105, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 133.0531 Da; putative annotation: N/A; putative formula: C8H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D103_NEG:scan:1768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343796", "EXTRACTSCAN": "22257", "SCANS": "22257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-1920000000-34558d3ee8b45110965c"}, "peaks": [[52.499199, 58.0], [52.789799, 70.0], [55.834499, 59.0], [71.013199, 141.0], [73.028801, 100.0], [78.878502, 65.0], [79.994598, 58.0], [85.028702, 231.0], [89.023804, 85.0], [94.029099, 105.0], [95.013199, 107.0], [99.3992, 62.0], [100.039803, 80.0], [101.023697, 99.0], [105.0186, 339.0], [107.036903, 106.0], [107.071999, 77.0], [113.023697, 378.0], [118.065399, 354.0], [119.0494, 103.0], [121.107903, 69.0], [125.735901, 75.0], [128.034393, 71.0], [144.080994, 862.0], [146.045105, 485.0], [147.044098, 79.0], [149.059692, 128.0], [150.055298, 552.0], [164.070602, 134.0], [165.970398, 81.0], [168.0811, 81.0], [172.075897, 76.0], [173.474197, 255.0], [174.091202, 97.0], [175.023499, 78.0], [186.091599, 780.0], [206.081299, 999.0], [233.890198, 72.0], [282.133606, 146.0], [315.266907, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Etilefrine (delta mass: 82.9204 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC07_MSMS_200_400:scan:294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343797", "EXTRACTSCAN": "22258", "SCANS": "22258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dm-7900000000-ff84306acff625153910"}, "peaks": [[55.444302, 37.0], [65.003098, 57.0], [65.510597, 37.0], [79.957199, 116.0], [93.034798, 666.0], [99.925797, 800.0], [110.971397, 43.0], [121.029503, 999.0], [121.682198, 47.0], [126.325699, 47.0], [133.511703, 56.0], [150.031998, 403.0], [165.055801, 115.0], [177.903305, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 127.0638 Da; putative annotation: N/A; putative formula: C6H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343798", "EXTRACTSCAN": "22259", "SCANS": "22259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-6900000000-c677e8b4ef22ddd3551e"}, "peaks": [[53.5895, 67.0], [57.033199, 67.0], [59.012501, 523.0], [66.743401, 71.0], [71.012299, 315.0], [75.007301, 242.0], [85.028, 481.0], [86.031502, 166.0], [87.007401, 205.0], [89.023003, 206.0], [91.170898, 88.0], [95.012199, 161.0], [96.702103, 78.0], [99.007301, 321.0], [110.0233, 999.0], [113.023003, 409.0], [115.0028, 109.0], [117.017998, 137.0], [125.023102, 665.0], [126.026398, 613.0], [126.055, 926.0], [128.034195, 150.0], [131.318497, 81.0], [179.476501, 80.0], [208.508408, 89.0], [282.805298, 102.0], [302.087402, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 310.214 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:11154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343799", "EXTRACTSCAN": "22260", "SCANS": "22260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-075l-8934100000-f8cc44c12fdac0da2baa"}, "peaks": [[53.5177, 132.0], [56.8997, 133.0], [59.013, 823.0], [60.799301, 143.0], [61.135101, 136.0], [71.0131, 844.0], [73.028801, 137.0], [79.129402, 136.0], [83.049599, 856.0], [85.029099, 226.0], [89.023804, 815.0], [91.912804, 368.0], [101.024101, 643.0], [101.060501, 269.0], [109.029503, 188.0], [112.375397, 167.0], [112.985802, 188.0], [113.0243, 785.0], [121.029297, 414.0], [125.0242, 337.0], [131.778, 184.0], [137.445206, 160.0], [139.430496, 159.0], [140.698303, 161.0], [157.626907, 158.0], [168.676605, 178.0], [169.014297, 291.0], [171.102905, 667.0], [190.462402, 170.0], [205.0867, 359.0], [209.118195, 173.0], [211.134003, 188.0], [219.102997, 740.0], [235.0625, 264.0], [277.523712, 190.0], [314.027008, 190.0], [314.969788, 204.0], [327.218201, 702.0], [341.139404, 999.0], [342.144287, 226.0], [370.128387, 171.0], [408.19989, 200.0], [410.109009, 202.0], [462.869202, 203.0], [484.881592, 216.0], [491.249115, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 140.0839 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E7:scan:815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343800", "EXTRACTSCAN": "22261", "SCANS": "22261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-7930000000-15450c6511ae2ec69a16"}, "peaks": [[59.013199, 999.0], [68.554802, 83.0], [68.575401, 75.0], [71.012901, 76.0], [71.0383, 76.0], [72.992599, 133.0], [73.028999, 155.0], [81.033897, 79.0], [83.049797, 79.0], [85.028999, 160.0], [87.044701, 156.0], [88.903, 90.0], [97.550499, 85.0], [99.044899, 306.0], [101.060699, 108.0], [108.986298, 87.0], [111.081398, 204.0], [113.060898, 109.0], [125.060799, 401.0], [125.097397, 162.0], [131.071899, 108.0], [139.306793, 92.0], [141.091904, 97.0], [143.071793, 96.0], [145.050903, 348.0], [153.128799, 135.0], [159.066696, 93.0], [173.082108, 589.0], [185.119095, 105.0], [187.098206, 215.0], [197.117996, 196.0], [209.0802, 271.0], [231.282593, 89.0], [239.130096, 129.0], [241.1082, 217.0], [253.094498, 180.0], [257.139496, 99.0], [269.602814, 87.0], [303.181213, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 638.3719 Da; putative annotation: N/A; putative formula: C40H50N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.439000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:3328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343801", "EXTRACTSCAN": "22262", "SCANS": "22262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4l-9632000000-9b2cf7ed0374f1ec2c22"}, "peaks": [[59.012699, 555.0], [66.970901, 827.0], [66.972603, 103.0], [69.033401, 75.0], [71.012703, 497.0], [73.732002, 66.0], [73.8592, 63.0], [75.7957, 69.0], [85.028503, 125.0], [89.023499, 474.0], [101.023399, 357.0], [108.1763, 61.0], [113.023499, 83.0], [114.474602, 77.0], [122.101303, 58.0], [131.569107, 60.0], [146.060303, 140.0], [149.033905, 73.0], [178.072906, 95.0], [179.498901, 72.0], [191.055603, 883.0], [253.2173, 999.0], [267.236298, 65.0], [296.101105, 81.0], [304.023987, 71.0], [323.161896, 361.0], [324.833405, 64.0], [365.171814, 139.0], [367.697998, 69.0], [755.588501, 70.0], [778.224792, 75.0], [786.474976, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 226.1001 Da; putative annotation: N/A; putative formula: C8H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N12_neg_2:scan:1196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343802", "EXTRACTSCAN": "22263", "SCANS": "22263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9820100000-8b66c9d56d38cc1ab6ef"}, "peaks": [[57.0336, 292.0], [59.012901, 999.0], [71.012497, 354.0], [71.049004, 264.0], [72.992104, 517.0], [73.028603, 338.0], [75.007698, 598.0], [78.917801, 363.0], [79.9561, 277.0], [80.915802, 263.0], [80.963997, 412.0], [85.028397, 573.0], [87.007599, 725.0], [91.202202, 191.0], [96.9589, 255.0], [97.028603, 354.0], [97.065002, 221.0], [99.0438, 419.0], [109.028702, 237.0], [111.044098, 368.0], [112.984703, 304.0], [113.023598, 296.0], [113.059799, 259.0], [115.039299, 194.0], [116.9272, 255.0], [121.065002, 350.0], [123.044502, 458.0], [123.080704, 296.0], [125.023499, 288.0], [125.059799, 349.0], [126.904099, 333.0], [135.044403, 255.0], [137.059998, 550.0], [139.0392, 315.0], [149.059692, 299.0], [151.075394, 284.0], [157.338898, 187.0], [163.076202, 420.0], [165.054794, 220.0], [167.034805, 242.0], [220.844498, 768.0], [221.0811, 217.0], [243.103897, 254.0], [259.097504, 236.0], [271.135986, 197.0], [283.134613, 255.0], [313.145386, 232.0], [363.181396, 324.0], [451.15271, 891.0], [451.202301, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 88.0477 Da; putative annotation: N/A; putative formula: C3H8N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S3_W1:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343803", "EXTRACTSCAN": "22264", "SCANS": "22264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-6950000000-f3e981d5a228ddc0bb2c"}, "peaks": [[59.0191, 310.0], [61.989399, 159.0], [80.966103, 999.0], [85.030899, 186.0], [87.044601, 377.0], [101.060097, 135.0], [107.048798, 418.0], [109.032402, 141.0], [111.019203, 284.0], [113.035698, 858.0], [119.049202, 147.0], [129.053802, 573.0], [151.0383, 124.0], [181.097595, 91.0], [183.063797, 182.0], [203.0578, 479.0], [219.083694, 498.0], [263.020691, 327.0], [263.0336, 327.0], [263.065002, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 88.0087 Da; putative annotation: N/A; putative formula: C2H4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_QC_02:scan:1535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343804", "EXTRACTSCAN": "22265", "SCANS": "22265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2590000000-cd8bff5319acf081e5a6"}, "peaks": [[61.9879, 304.0], [80.965599, 401.0], [81.966698, 161.0], [87.0093, 222.0], [99.009201, 118.0], [129.034698, 809.0], [140.033905, 211.0], [157.035095, 223.0], [158.037292, 336.0], [159.048996, 412.0], [161.082901, 113.0], [185.0224, 565.0], [201.065308, 337.0], [203.039001, 762.0], [240.043304, 138.0], [264.982788, 483.0], [268.035004, 681.0], [283.034607, 999.0], [283.059387, 300.0], [283.2659, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 597.6688 Da; putative annotation: N/A; putative formula: C43H83NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.691000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_2_NEG_C18:scan:13466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343805", "EXTRACTSCAN": "22266", "SCANS": "22266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfu-2294000000-fc348c902d65b4b6d2be"}, "peaks": [[59.013699, 69.0], [63.7533, 32.0], [69.641098, 41.0], [71.478104, 43.0], [78.958801, 358.0], [89.024399, 41.0], [96.969803, 83.0], [152.995697, 290.0], [168.043793, 51.0], [178.284698, 137.0], [194.301697, 36.0], [223.002106, 166.0], [241.012207, 734.0], [255.233505, 999.0], [255.263794, 31.0], [259.023285, 72.0], [259.242401, 73.0], [262.18631, 34.0], [263.480499, 35.0], [268.137604, 37.0], [297.041809, 55.0], [303.233704, 757.0], [315.048889, 57.0], [391.22699, 214.0], [461.340302, 42.0], [553.279785, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 151.1727 Da; putative annotation: N/A; putative formula: C11H21NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060076:scan:1697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343806", "EXTRACTSCAN": "22267", "SCANS": "22267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0900000000-cb8ca3d4d0ed4b02bbad"}, "peaks": [[94.877403, 65.0], [95.241302, 82.0], [111.256104, 82.0], [113.024696, 512.0], [115.066002, 71.0], [115.8573, 74.0], [117.922798, 74.0], [118.5821, 73.0], [126.759201, 84.0], [131.035004, 111.0], [131.048706, 82.0], [131.387207, 77.0], [131.410797, 73.0], [131.419998, 111.0], [131.425903, 97.0], [131.445602, 115.0], [131.450897, 86.0], [131.455307, 123.0], [131.465195, 228.0], [131.470993, 249.0], [131.476807, 108.0], [131.487793, 198.0], [131.495804, 80.0], [131.500198, 334.0], [131.505005, 250.0], [131.513702, 110.0], [131.974396, 70.0], [143.160995, 78.0], [154.108398, 71.0], [156.725098, 64.0], [157.014404, 91.0], [158.709396, 66.0], [159.6633, 67.0], [160.464996, 67.0], [163.024506, 84.0], [170.665298, 75.0], [174.028198, 74.0], [175.025101, 190.0], [175.482697, 83.0], [193.035507, 999.0], [198.790207, 122.0], [229.143997, 113.0], [235.046799, 72.0], [242.037994, 70.0], [285.1698, 181.0], [300.511505, 81.0], [302.596588, 64.0], [325.166412, 171.0], [327.144196, 134.0], [342.872986, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:blank_swab_1_n_20181015091208:scan:122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343807", "EXTRACTSCAN": "22268", "SCANS": "22268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-6900000000-f30ddc7147d5838d2277"}, "peaks": [[51.8629, 53.0], [59.012402, 429.0], [59.323399, 59.0], [59.583599, 57.0], [59.926399, 62.0], [60.563801, 59.0], [63.179901, 85.0], [67.234703, 61.0], [71.012199, 103.0], [72.9916, 168.0], [74.2267, 63.0], [75.007103, 212.0], [85.027802, 269.0], [89.022903, 534.0], [101.0037, 81.0], [101.022697, 128.0], [105.018501, 87.0], [107.412201, 72.0], [113.567497, 71.0], [119.033699, 478.0], [121.6455, 82.0], [133.049194, 408.0], [140.959, 74.0], [156.953995, 107.0], [163.060104, 999.0], [171.0271, 96.0], [184.904495, 89.0], [184.949097, 375.0], [188.9729, 84.0], [230.984604, 81.0], [231.049698, 187.0], [231.068604, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 129.8636 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2040_neg:scan:1156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343808", "EXTRACTSCAN": "22269", "SCANS": "22269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-5930000000-582034ecccd44cdd61f0"}, "peaks": [[50.739101, 58.0], [52.901901, 58.0], [55.912998, 73.0], [59.013302, 306.0], [71.013496, 907.0], [71.925499, 53.0], [73.029198, 342.0], [74.393501, 62.0], [79.444504, 59.0], [80.916603, 149.0], [83.039398, 66.0], [85.029297, 370.0], [88.819099, 64.0], [89.0243, 85.0], [92.917801, 67.0], [95.587799, 64.0], [96.650597, 57.0], [99.008698, 117.0], [101.0243, 678.0], [102.001198, 87.0], [105.8396, 74.0], [113.0243, 562.0], [118.903999, 619.0], [134.889008, 236.0], [142.938293, 170.0], [148.482605, 61.0], [156.953705, 75.0], [158.933395, 120.0], [161.045197, 243.0], [176.8992, 280.0], [180.823502, 62.0], [184.949005, 614.0], [190.619507, 57.0], [192.961899, 572.0], [202.923096, 103.0], [210.228699, 62.0], [220.889206, 555.0], [228.938507, 999.0], [238.917999, 63.0], [296.314301, 63.0], [297.514099, 67.0], [308.905701, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 17.9117 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.942000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_0_1-neg:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343809", "EXTRACTSCAN": "22270", "SCANS": "22270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-8545d73dd6a23c5b1545"}, "peaks": [[92.350998, 20.0], [104.903702, 34.0], [116.052002, 24.0], [118.869301, 16.0], [133.960403, 36.0], [134.950302, 47.0], [137.016205, 12.0], [143.076599, 18.0], [144.964096, 23.0], [147.014603, 36.0], [149.030594, 30.0], [150.096405, 19.0], [152.975296, 19.0], [160.957397, 15.0], [162.075302, 51.0], [162.931793, 264.0], [164.913605, 168.0], [169.083694, 22.0], [174.847107, 18.0], [177.121002, 75.0], [178.171005, 25.0], [179.295502, 27.0], [184.110703, 31.0], [188.206497, 54.0], [189.034698, 999.0], [192.078598, 65.0], [206.221802, 65.0], [207.135101, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 104.0631 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S11_neg_1:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343810", "EXTRACTSCAN": "22271", "SCANS": "22271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9750000000-245523a864892b5731f9"}, "peaks": [[57.033501, 251.0], [59.012798, 345.0], [60.0182, 128.0], [69.0336, 150.0], [71.012802, 394.0], [72.992104, 548.0], [73.028297, 491.0], [75.007698, 957.0], [85.028503, 330.0], [87.007797, 323.0], [87.043999, 381.0], [97.028198, 306.0], [99.008003, 160.0], [99.044197, 257.0], [101.059898, 146.0], [107.049301, 217.0], [109.064796, 131.0], [111.044403, 333.0], [113.060501, 174.0], [121.064796, 189.0], [123.044701, 153.0], [125.0597, 285.0], [135.080795, 164.0], [137.059799, 295.0], [137.094803, 189.0], [139.074997, 158.0], [151.039307, 201.0], [151.076004, 233.0], [153.089996, 145.0], [169.049805, 218.0], [179.071198, 298.0], [193.086807, 240.0], [195.056396, 432.0], [219.725998, 663.0], [220.445999, 172.0], [281.103607, 152.0], [299.078003, 250.0], [299.111908, 724.0], [299.149597, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of octopamine - 30.0 eV (delta mass: 9.9783 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA54_D_Burkholderia_sp_URHA0054______Run215:scan:978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343811", "EXTRACTSCAN": "22272", "SCANS": "22272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-7900000000-d76142a622e640127590"}, "peaks": [[55.037399, 100.0], [59.8694, 91.0], [63.299198, 116.0], [64.561897, 102.0], [85.028099, 207.0], [92.049202, 830.0], [94.591103, 129.0], [101.023003, 115.0], [118.028397, 418.0], [134.060104, 999.0], [137.577103, 100.0], [144.044403, 225.0], [161.081207, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 150.1046 Da; putative annotation: N/A; putative formula: C10H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343812", "EXTRACTSCAN": "22273", "SCANS": "22273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7905000000-4d1f9b949a14e8ee9aec"}, "peaks": [[57.033501, 171.0], [59.012699, 359.0], [69.033501, 131.0], [71.0131, 190.0], [72.992203, 369.0], [73.028503, 434.0], [75.007797, 305.0], [83.049004, 141.0], [85.028397, 261.0], [87.0075, 258.0], [87.044098, 135.0], [95.049004, 165.0], [97.028397, 273.0], [99.007401, 102.0], [99.0439, 153.0], [101.023499, 105.0], [107.048897, 101.0], [109.028397, 126.0], [109.064499, 103.0], [111.0438, 219.0], [113.023102, 137.0], [113.059799, 110.0], [115.039299, 99.0], [117.018402, 598.0], [121.064499, 119.0], [123.044197, 93.0], [123.080399, 106.0], [125.059601, 155.0], [127.039101, 127.0], [135.080597, 118.0], [137.059601, 154.0], [139.0392, 111.0], [139.075607, 132.0], [141.018295, 233.0], [141.054398, 94.0], [149.059799, 107.0], [149.096497, 202.0], [151.0755, 122.0], [153.054993, 91.0], [163.075104, 97.0], [167.070602, 99.0], [177.091293, 91.0], [193.086105, 125.0], [220.350601, 171.0], [301.125488, 152.0], [313.12851, 216.0], [327.106995, 152.0], [327.145905, 91.0], [345.116913, 999.0], [345.155914, 777.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 464.241 Da; putative annotation: N/A; putative formula: C25H36O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_16RM_BESC-234-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run862:scan:2145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343813", "EXTRACTSCAN": "22274", "SCANS": "22274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0911015000-f68faa48faaf9e6ab341"}, "peaks": [[85.029404, 10.0], [89.024399, 69.0], [99.008797, 94.0], [101.024498, 242.0], [103.0401, 97.0], [115.040298, 31.0], [119.035004, 60.0], [121.029701, 36.0], [131.035294, 24.0], [141.656204, 11.0], [143.035095, 73.0], [145.050598, 43.0], [147.901505, 15.0], [147.909897, 21.0], [147.928894, 19.0], [147.938904, 12.0], [147.947906, 11.0], [150.032303, 34.0], [163.061203, 834.0], [165.055801, 103.0], [180.043106, 13.0], [195.066299, 89.0], [201.180603, 11.0], [205.071793, 158.0], [235.082001, 14.0], [265.092987, 121.0], [281.043091, 17.0], [287.000397, 22.0], [325.114014, 132.0], [336.100189, 13.0], [337.071808, 13.0], [340.095306, 15.0], [355.118988, 45.0], [367.118805, 73.0], [477.296814, 10.0], [515.170227, 10.0], [551.191406, 18.0], [554.385193, 10.0], [581.075806, 48.0], [581.203125, 300.0], [627.076782, 22.0], [627.302124, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 242.1886 Da; putative annotation: N/A; putative formula: C14H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:6361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343814", "EXTRACTSCAN": "22275", "SCANS": "22275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9210200000-a14c46109efac0b4d06b"}, "peaks": [[53.766499, 99.0], [57.0331, 198.0], [59.012501, 388.0], [60.877499, 108.0], [65.612999, 111.0], [71.012497, 496.0], [72.991798, 351.0], [75.007401, 643.0], [76.919403, 111.0], [85.028, 629.0], [85.272598, 132.0], [85.404198, 116.0], [87.007301, 516.0], [99.007401, 292.0], [99.318199, 122.0], [111.471703, 147.0], [113.023399, 723.0], [166.610992, 135.0], [174.954895, 145.0], [183.617905, 118.0], [192.130203, 141.0], [241.180496, 250.0], [259.191895, 451.0], [435.223297, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 111.0398 Da; putative annotation: N/A; putative formula: HN9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:4434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343815", "EXTRACTSCAN": "22276", "SCANS": "22276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0930000000-42c8fd929adf111db76b"}, "peaks": [[82.030403, 46.0], [108.046898, 47.0], [110.026604, 56.0], [125.072899, 94.0], [127.888298, 34.0], [146.064499, 75.0], [148.043503, 999.0], [150.6548, 44.0], [154.013794, 49.0], [157.3228, 42.0], [167.680405, 39.0], [170.985306, 53.0], [173.073807, 218.0], [174.021194, 252.0], [178.991394, 88.0], [194.986603, 51.0], [198.998795, 84.0], [199.054596, 55.0], [215.085693, 97.0], [219.005295, 54.0], [241.065201, 78.0], [254.985397, 47.0], [259.076996, 486.0], [268.914886, 47.0], [282.980804, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 72.0231 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_62:scan:1200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343816", "EXTRACTSCAN": "22277", "SCANS": "22277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0309-9640000000-b9391af54067477fe2d1"}, "peaks": [[57.0341, 112.0], [59.013302, 410.0], [62.844601, 102.0], [71.013298, 465.0], [71.017303, 139.0], [72.992897, 260.0], [80.964897, 136.0], [85.029099, 273.0], [87.008598, 170.0], [89.023903, 756.0], [95.013901, 204.0], [97.029198, 141.0], [99.044296, 183.0], [109.029404, 124.0], [113.023903, 634.0], [123.045303, 145.0], [123.080498, 118.0], [125.024696, 140.0], [135.871902, 124.0], [147.081406, 143.0], [163.025894, 283.0], [163.075302, 142.0], [175.113205, 148.0], [177.091995, 171.0], [191.069901, 120.0], [191.106995, 167.0], [195.904694, 107.0], [217.368805, 115.0], [219.052795, 999.0], [219.1017, 192.0], [221.079803, 127.0], [263.097595, 138.0], [310.407288, 110.0], [355.515411, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 72.021 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:5396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343817", "EXTRACTSCAN": "22278", "SCANS": "22278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9160000000-e94b4447c57d0d6e4389"}, "peaks": [[57.033001, 36.0], [58.257099, 23.0], [59.012199, 432.0], [71.012199, 343.0], [75.007103, 307.0], [81.437599, 29.0], [85.028198, 30.0], [89.022797, 154.0], [93.314697, 26.0], [101.023102, 30.0], [116.880699, 25.0], [117.774498, 26.0], [129.018295, 43.0], [130.624496, 28.0], [161.533493, 31.0], [165.038803, 27.0], [297.082611, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 318.1678 Da; putative annotation: 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside; putative formula: C15H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:10448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343818", "EXTRACTSCAN": "22279", "SCANS": "22279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-6910000000-0cb6b7b4e72500ebe763"}, "peaks": [[59.013, 398.0], [66.354103, 85.0], [66.415199, 69.0], [66.631104, 69.0], [67.150101, 87.0], [69.353302, 90.0], [71.013199, 302.0], [72.167, 80.0], [72.679001, 82.0], [72.924103, 82.0], [73.932999, 76.0], [83.049797, 119.0], [83.752701, 98.0], [89.023903, 688.0], [91.914101, 201.0], [98.371399, 91.0], [100.939903, 74.0], [101.0242, 292.0], [112.985397, 275.0], [113.0242, 119.0], [118.651604, 80.0], [119.034798, 229.0], [125.0243, 426.0], [128.610306, 80.0], [131.034897, 266.0], [136.173401, 94.0], [143.0345, 109.0], [149.045395, 137.0], [155.701004, 94.0], [161.045395, 114.0], [169.014099, 999.0], [179.055893, 180.0], [215.2556, 88.0], [246.988693, 176.0], [266.605499, 94.0], [288.004089, 101.0], [289.165588, 117.0], [300.999115, 208.0], [356.456909, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 806.4348 Da; putative annotation: (3?,8?,9?,24E)-3-[(6-O-Acetyl-4-O-pentopyranosylhexopyranosyl)oxy]-12,16-dihydroxy-9,19-cyclolanost-24-en-26-oic acid; putative formula: C43H66O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:4046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343819", "EXTRACTSCAN": "22280", "SCANS": "22280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052g-0900100016-374ae0fdc87c648aef9e"}, "peaks": [[99.015999, 33.0], [101.025002, 60.0], [103.001297, 81.0], [113.024902, 194.0], [117.019997, 51.0], [119.034599, 114.0], [131.037003, 79.0], [150.053101, 44.0], [154.977905, 48.0], [161.046005, 39.0], [175.024002, 44.0], [179.056198, 50.0], [193.035995, 999.0], [193.159698, 27.0], [194.036194, 66.0], [205.072693, 39.0], [269.087585, 42.0], [349.028992, 32.0], [391.3013, 42.0], [455.318695, 187.0], [456.066101, 28.0], [456.321106, 85.0], [605.408081, 28.0], [662.403809, 30.0], [693.315979, 36.0], [693.344788, 42.0], [694.348877, 54.0], [733.41803, 38.0], [735.362793, 30.0], [739.348999, 32.0], [855.403809, 139.0], [856.447327, 26.0], [871.456421, 26.0], [887.372803, 31.0], [897.422607, 48.0], [898.430603, 35.0], [937.458801, 28.0], [938.439819, 25.0], [955.48999, 31.0], [957.079224, 30.0], [957.470276, 202.0], [957.560181, 30.0], [958.886414, 27.0], [998.404175, 25.0], [998.441589, 59.0], [999.015198, 33.0], [999.299072, 37.0], [999.444885, 725.0], [999.826782, 27.0], [999.946899, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:205060 (delta mass: 221.1054 Da; putative annotation: N/A; putative formula: C12H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC03:scan:14538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343820", "EXTRACTSCAN": "22281", "SCANS": "22281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-07a40cb6cd09cc0ee6a1"}, "peaks": [[178.094894, 322.0], [210.080399, 793.0], [244.581802, 54.0], [355.143799, 343.0], [355.158691, 425.0], [355.167694, 999.0], [355.170685, 334.0], [355.170685, 462.0], [356.174591, 231.0], [359.173798, 235.0], [371.158386, 376.0], [385.168091, 334.0], [385.17749, 223.0], [385.17749, 252.0], [385.183685, 409.0], [385.277313, 310.0], [385.673492, 285.0], [386.179199, 277.0], [386.682098, 132.0], [387.332306, 388.0], [388.46521, 153.0], [414.240997, 54.0], [431.255493, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 26.0524 Da; putative annotation: N/A; putative formula: C3H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C10:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343821", "EXTRACTSCAN": "22282", "SCANS": "22282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9740000000-f1b958bbc8e6f9873c97"}, "peaks": [[51.027599, 51.0], [54.443901, 56.0], [59.013302, 584.0], [70.289703, 62.0], [71.013397, 567.0], [72.992798, 569.0], [75.0084, 168.0], [87.045097, 129.0], [97.0298, 84.0], [97.065903, 147.0], [99.081299, 70.0], [103.001099, 92.0], [106.435204, 68.0], [113.024597, 63.0], [113.097298, 93.0], [115.076897, 147.0], [116.928101, 70.0], [123.081299, 101.0], [141.056198, 80.0], [141.092499, 496.0], [143.499603, 74.0], [145.087097, 91.0], [157.123795, 122.0], [159.030502, 402.0], [159.1026, 85.0], [202.891693, 99.0], [203.092896, 258.0], [203.129196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 325.2616 Da; putative annotation: N/A; putative formula: C19H35NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:12345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343822", "EXTRACTSCAN": "22283", "SCANS": "22283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9831100000-cbccd7f441d19ab4ed59"}, "peaks": [[59.0131, 999.0], [59.087502, 344.0], [59.324001, 416.0], [60.9203, 436.0], [65.138702, 419.0], [71.013298, 707.0], [71.245903, 406.0], [72.066299, 482.0], [76.453697, 486.0], [85.029297, 569.0], [89.024399, 814.0], [92.722099, 426.0], [101.0242, 924.0], [113.024399, 752.0], [113.068604, 430.0], [120.939598, 482.0], [123.771896, 470.0], [135.497803, 469.0], [138.287201, 478.0], [161.045303, 522.0], [169.014206, 553.0], [184.480804, 513.0], [199.815002, 451.0], [201.979202, 470.0], [212.976807, 437.0], [212.986801, 468.0], [263.431793, 508.0], [290.538605, 538.0], [324.0513, 486.0], [373.095093, 508.0], [425.509613, 528.0], [470.143188, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 45.7468 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.803000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:4859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343823", "EXTRACTSCAN": "22284", "SCANS": "22284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9610000000-b0b0d9700e2f79ab2984"}, "peaks": [[71.014099, 748.0], [72.993401, 66.0], [83.014198, 11.0], [85.030197, 88.0], [87.0093, 62.0], [89.025101, 999.0], [95.014702, 43.0], [101.025497, 320.0], [113.025803, 276.0], [119.035896, 173.0], [126.905701, 148.0], [131.035095, 39.0], [143.034897, 68.0], [149.044907, 24.0], [156.894897, 11.0], [161.044907, 54.0], [179.054306, 242.0], [224.802902, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 324.1214 Da; putative annotation: N/A; putative formula: C19H21N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343824", "EXTRACTSCAN": "22285", "SCANS": "22285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-7920010000-52494fee5889c61e8d07"}, "peaks": [[57.033699, 308.0], [59.012798, 567.0], [71.012802, 426.0], [72.992104, 958.0], [73.028503, 999.0], [75.007698, 528.0], [83.012802, 426.0], [85.028603, 484.0], [87.007599, 688.0], [87.043999, 316.0], [93.033798, 219.0], [97.028297, 671.0], [99.007797, 370.0], [99.044403, 340.0], [101.023201, 386.0], [109.028397, 253.0], [109.064697, 240.0], [111.007896, 283.0], [111.044403, 311.0], [113.023499, 448.0], [116.927803, 404.0], [121.065002, 357.0], [123.044403, 423.0], [125.024002, 320.0], [125.059097, 355.0], [125.8722, 218.0], [127.038902, 295.0], [137.060196, 258.0], [139.039307, 356.0], [149.059906, 322.0], [153.054199, 319.0], [155.034103, 305.0], [159.028702, 260.0], [160.841293, 626.0], [162.838898, 995.0], [165.054794, 434.0], [175.075806, 218.0], [185.0439, 228.0], [191.106598, 235.0], [203.072296, 213.0], [205.085693, 241.0], [215.071899, 244.0], [225.874695, 347.0], [233.081802, 228.0], [237.077301, 232.0], [245.119598, 233.0], [249.076004, 311.0], [501.136688, 267.0], [501.160797, 356.0], [501.200104, 643.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 876.4477 Da; putative annotation: N/A; putative formula: C42H72N2O13S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343825", "EXTRACTSCAN": "22286", "SCANS": "22286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-9300000000-58a4e236248c5d4bd96c"}, "peaks": [[71.012398, 959.0], [71.3601, 118.0], [72.991699, 325.0], [75.007301, 141.0], [82.952698, 999.0], [83.012398, 169.0], [84.071098, 142.0], [84.949501, 199.0], [85.028099, 837.0], [87.007401, 250.0], [89.022903, 378.0], [95.012299, 285.0], [99.007202, 358.0], [100.757797, 143.0], [101.023003, 660.0], [113.023003, 425.0], [131.033401, 265.0], [143.034393, 172.0], [154.994598, 222.0], [166.994995, 185.0], [205.120102, 157.0], [221.065994, 310.0], [307.0784, 135.0], [341.099701, 168.0], [415.682404, 167.0], [487.870697, 171.0], [528.504211, 157.0], [957.502808, 233.0], [1000.281372, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 46.0023 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2aro_neg:scan:12034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343826", "EXTRACTSCAN": "22287", "SCANS": "22287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7902200000-ed33440c74ee27316193"}, "peaks": [[62.573601, 242.0], [63.797901, 233.0], [71.006401, 248.0], [86.771599, 289.0], [87.998299, 270.0], [89.023697, 999.0], [97.270599, 283.0], [101.023697, 518.0], [101.100601, 325.0], [111.787697, 301.0], [113.023102, 443.0], [119.033897, 678.0], [143.033905, 385.0], [179.054794, 574.0], [302.053589, 311.0], [303.255096, 324.0], [386.587189, 411.0], [449.497711, 364.0], [483.639893, 409.0], [503.157013, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1136.3918 Da; putative annotation: N/A; putative formula: C70H60N2O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1315.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B1:scan:362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343827", "EXTRACTSCAN": "22288", "SCANS": "22288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-b12711c9ba55dd2c84c0"}, "peaks": [[56.332802, 34.0], [58.332001, 36.0], [69.559601, 36.0], [69.852203, 34.0], [71.014099, 321.0], [85.029602, 201.0], [87.008904, 68.0], [87.976601, 32.0], [89.025002, 253.0], [95.014397, 68.0], [96.960701, 119.0], [101.025002, 124.0], [108.108704, 40.0], [113.024902, 999.0], [113.034897, 60.0], [119.035599, 54.0], [125.025299, 40.0], [131.035202, 54.0], [143.035706, 126.0], [161.045898, 259.0], [179.057205, 142.0], [181.072998, 60.0], [219.062698, 31.0], [343.125214, 131.0], [505.1828, 181.0], [667.234375, 152.0], [829.286072, 104.0], [937.731018, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1116.365 Da; putative annotation: N/A; putative formula: C82H54OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1295.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Process_Blank_2_NEG:scan:182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343828", "EXTRACTSCAN": "22289", "SCANS": "22289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08is-4914020110-a59c1e284fe1518e341c"}, "peaks": [[68.630898, 101.0], [71.014099, 352.0], [77.2379, 114.0], [85.030098, 260.0], [85.886497, 83.0], [89.024902, 306.0], [90.870201, 97.0], [101.024803, 524.0], [113.024902, 828.0], [119.035599, 191.0], [125.025101, 367.0], [131.0354, 111.0], [143.035904, 142.0], [161.046402, 416.0], [179.0578, 307.0], [221.067703, 262.0], [287.079193, 120.0], [323.1008, 124.0], [341.106201, 117.0], [383.122314, 999.0], [388.47879, 102.0], [444.986115, 92.0], [448.603912, 105.0], [545.173584, 775.0], [689.219482, 108.0], [707.227722, 629.0], [869.284302, 538.0], [1031.340698, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 648.3776 Da; putative annotation: N/A; putative formula: C38H52N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G7_BG7_01_3285:scan:269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343829", "EXTRACTSCAN": "22290", "SCANS": "22290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0812009101-4e02f73a655322d2a745"}, "peaks": [[82.997101, 20.0], [85.026901, 36.0], [86.001701, 40.0], [113.024696, 154.0], [119.035202, 78.0], [125.024498, 64.0], [131.036301, 110.0], [139.034698, 23.0], [143.035507, 95.0], [146.959702, 37.0], [149.039795, 32.0], [161.044693, 25.0], [179.056107, 489.0], [203.972504, 19.0], [221.061905, 118.0], [224.559799, 19.0], [300.122009, 13.0], [319.572815, 16.0], [323.104401, 372.0], [415.093414, 41.0], [436.237701, 18.0], [454.994385, 37.0], [523.181885, 35.0], [619.384216, 999.0], [620.384094, 174.0], [623.264099, 31.0], [780.409485, 29.0], [781.435608, 149.0], [839.257629, 22.0], [943.456482, 33.0], [943.509827, 41.0], [944.530518, 52.0], [945.617676, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 112.0532 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343830", "EXTRACTSCAN": "22291", "SCANS": "22291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mdr-7590000000-e2af428bd27d5ea27425"}, "peaks": [[57.033298, 72.0], [59.012501, 920.0], [71.012497, 266.0], [73.308403, 66.0], [75.007401, 136.0], [79.955902, 120.0], [80.964302, 64.0], [81.265701, 63.0], [85.028099, 748.0], [87.007599, 160.0], [89.023201, 81.0], [95.012497, 72.0], [99.007698, 107.0], [111.007103, 90.0], [111.0438, 403.0], [113.023102, 283.0], [117.018303, 92.0], [124.006203, 999.0], [129.017899, 96.0], [155.106796, 103.0], [175.966293, 56.0], [201.112595, 807.0], [207.086594, 67.0], [225.1492, 666.0], [227.128601, 171.0], [229.039703, 65.0], [243.158798, 515.0], [262.110901, 70.0], [269.140411, 91.0], [273.062897, 62.0], [287.079315, 118.0], [287.122009, 245.0], [287.151398, 494.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 206.0425 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343831", "EXTRACTSCAN": "22292", "SCANS": "22292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gxy-4911020000-cffbe19ec897ac5266bb"}, "peaks": [[57.754299, 135.0], [59.013302, 152.0], [71.013702, 143.0], [78.645302, 109.0], [82.289398, 134.0], [89.0242, 259.0], [92.064102, 363.0], [97.028999, 182.0], [101.024101, 311.0], [103.0037, 464.0], [106.751701, 121.0], [113.0243, 164.0], [122.068802, 131.0], [141.018906, 154.0], [143.035095, 685.0], [145.123398, 129.0], [161.045105, 647.0], [179.056, 320.0], [188.200699, 145.0], [205.035904, 253.0], [221.066406, 167.0], [319.632904, 152.0], [334.832092, 122.0], [385.097687, 206.0], [427.108185, 277.0], [547.150208, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 76.0317 Da; putative annotation: N/A; putative formula: C6H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343832", "EXTRACTSCAN": "22293", "SCANS": "22293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9610200000-c2a65dc32453ffb4761b"}, "peaks": [[57.033699, 542.0], [59.012901, 999.0], [71.0131, 421.0], [71.0494, 277.0], [72.992104, 763.0], [73.028503, 519.0], [73.441902, 204.0], [75.008003, 265.0], [79.956596, 329.0], [80.964203, 510.0], [83.0495, 301.0], [85.028397, 568.0], [87.007797, 902.0], [87.044296, 396.0], [93.033699, 209.0], [95.048897, 285.0], [96.959, 685.0], [97.065002, 289.0], [99.007896, 297.0], [99.044403, 364.0], [101.023598, 378.0], [109.064201, 229.0], [111.044296, 339.0], [113.023697, 382.0], [115.039497, 283.0], [123.044601, 315.0], [125.023499, 308.0], [127.039299, 287.0], [131.0345, 251.0], [135.081299, 388.0], [137.060394, 597.0], [139.039505, 384.0], [139.075699, 307.0], [141.054703, 235.0], [151.076599, 252.0], [153.055405, 230.0], [156.138, 227.0], [165.054993, 226.0], [165.091599, 290.0], [168.785004, 215.0], [170.100906, 274.0], [203.107697, 335.0], [225.126007, 302.0], [225.147507, 296.0], [239.423599, 218.0], [339.146515, 275.0], [383.133606, 327.0], [401.141113, 470.0], [445.089905, 894.0], [445.142212, 945.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 224.1057 Da; putative annotation: N/A; putative formula: C13H20O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:4238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343833", "EXTRACTSCAN": "22294", "SCANS": "22294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6983220000-fbcdce911e93093194f3"}, "peaks": [[53.923401, 65.0], [59.012798, 254.0], [65.276299, 65.0], [71.012802, 156.0], [74.531403, 57.0], [74.652199, 58.0], [78.958, 209.0], [89.023399, 228.0], [95.435501, 62.0], [99.139999, 63.0], [101.0233, 186.0], [103.040398, 83.0], [108.673401, 73.0], [112.476303, 64.0], [113.023399, 130.0], [119.033897, 145.0], [129.293503, 80.0], [143.111893, 68.0], [156.866592, 71.0], [161.044205, 90.0], [167.576202, 78.0], [175.927704, 78.0], [179.054794, 87.0], [179.106995, 450.0], [212.454697, 75.0], [219.095596, 90.0], [223.097107, 999.0], [245.601303, 80.0], [259.430908, 71.0], [265.107513, 264.0], [303.502014, 105.0], [323.02771, 461.0], [325.128204, 97.0], [353.51001, 67.0], [403.160889, 334.0], [445.170685, 128.0], [505.192108, 225.0], [520.00238, 76.0], [565.047974, 100.0], [565.213013, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 290.0629 Da; putative annotation: N/A; putative formula: C16H10N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:3932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343834", "EXTRACTSCAN": "22295", "SCANS": "22295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0201119000-0a4edd996a3f4bb2fc2a"}, "peaks": [[59.013802, 25.0], [72.994102, 24.0], [73.030403, 16.0], [85.0289, 13.0], [87.009499, 95.0], [101.0243, 23.0], [103.039597, 37.0], [113.028999, 71.0], [115.004601, 15.0], [129.014694, 21.0], [131.035797, 69.0], [149.045197, 11.0], [157.014297, 69.0], [175.025101, 348.0], [221.036301, 21.0], [273.021088, 110.0], [291.034912, 31.0], [299.132111, 32.0], [351.060211, 268.0], [356.180389, 35.0], [401.247711, 37.0], [423.072906, 43.0], [465.081696, 189.0], [483.095612, 198.0], [483.123596, 20.0], [485.193512, 10.0], [507.107697, 42.0], [551.232971, 54.0], [555.216125, 33.0], [570.19281, 55.0], [581.106201, 11.0], [599.106873, 175.0], [615.166321, 11.0], [615.293274, 46.0], [623.217224, 12.0], [624.250916, 35.0], [641.224915, 175.0], [641.272827, 47.0], [641.293823, 53.0], [641.312317, 23.0], [650.245483, 35.0], [658.767212, 107.0], [658.803894, 36.0], [659.13269, 999.0], [659.167297, 59.0], [659.205383, 107.0], [659.257874, 332.0], [659.29718, 370.0], [659.323975, 124.0], [659.355286, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CINCHONINE (delta mass: 68.0695 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_VX6T2:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343835", "EXTRACTSCAN": "22296", "SCANS": "22296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0094000000-b16bc0fc78dab8c43bf3"}, "peaks": [[96.960197, 115.0], [221.152695, 347.0], [293.174713, 999.0], [315.240509, 414.0], [361.163513, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 200.0247 Da; putative annotation: N/A; putative formula: C9H13O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_19:scan:1057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343836", "EXTRACTSCAN": "22297", "SCANS": "22297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f96-0528290500-c2f8eadb312bf87cbf34"}, "peaks": [[161.038803, 914.0], [161.046906, 627.0], [162.052704, 603.0], [165.162292, 268.0], [179.049301, 761.0], [179.055695, 664.0], [179.055695, 999.0], [263.081207, 554.0], [281.090912, 487.0], [282.451202, 292.0], [284.098694, 853.0], [303.076111, 530.0], [341.093597, 652.0], [341.105286, 646.0], [341.105286, 761.0], [341.108307, 670.0], [341.111206, 554.0], [341.117096, 573.0], [342.115692, 305.0], [342.671387, 323.0], [343.101013, 926.0], [383.115204, 530.0], [383.121399, 591.0], [425.129395, 487.0], [428.145691, 640.0], [444.150299, 725.0], [445.148804, 713.0], [503.157898, 597.0], [503.161499, 719.0], [503.1651, 786.0], [545.146118, 786.0], [545.172119, 652.0], [545.175781, 439.0], [545.179504, 652.0], [587.179199, 542.0], [587.179199, 554.0], [587.183105, 365.0], [587.183105, 365.0], [587.183105, 615.0], [587.18689, 341.0], [588.188477, 390.0], [703.182373, 372.0], [703.186584, 365.0], [703.190796, 420.0], [703.190796, 597.0], [703.190796, 621.0], [703.190796, 670.0], [703.19928, 396.0], [703.19928, 439.0], [703.19928, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 275.1007 Da; putative annotation: N/A; putative formula: C11H17NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060133:scan:596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343837", "EXTRACTSCAN": "22298", "SCANS": "22298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-0913000000-e429958b63542df322b5"}, "peaks": [[113.024498, 133.0], [127.088699, 56.0], [129.183197, 56.0], [131.462204, 77.0], [131.466705, 69.0], [131.494003, 83.0], [131.506302, 254.0], [131.518295, 300.0], [131.528198, 167.0], [131.602798, 61.0], [131.701294, 64.0], [157.014099, 206.0], [159.029907, 97.0], [161.045303, 999.0], [173.314102, 57.0], [175.024704, 473.0], [176.067993, 61.0], [178.374603, 59.0], [186.036804, 46.0], [188.055695, 101.0], [190.929901, 58.0], [193.035507, 88.0], [198.605392, 66.0], [201.914001, 51.0], [210.242706, 56.0], [228.394302, 56.0], [243.009399, 62.0], [257.502808, 51.0], [259.384308, 49.0], [259.908386, 56.0], [265.996185, 53.0], [272.0112, 64.0], [293.087189, 184.0], [312.108002, 62.0], [313.338593, 58.0], [318.381592, 59.0], [319.034912, 56.0], [337.077209, 346.0], [369.796814, 61.0], [376.124115, 814.0], [418.135712, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 40.0216 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343838", "EXTRACTSCAN": "22299", "SCANS": "22299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-9623000000-45e47cb0c5a418a0ea7f"}, "peaks": [[50.696201, 103.0], [57.0336, 248.0], [59.013, 398.0], [71.0131, 375.0], [72.992401, 351.0], [73.028603, 340.0], [75.007896, 442.0], [81.033501, 227.0], [85.028503, 414.0], [87.007797, 370.0], [87.044403, 135.0], [89.023399, 628.0], [97.028801, 169.0], [99.044296, 189.0], [101.023201, 196.0], [109.028503, 142.0], [110.024002, 140.0], [111.008499, 114.0], [111.044296, 171.0], [112.039398, 153.0], [113.023399, 491.0], [113.059799, 140.0], [115.0392, 120.0], [121.065598, 120.0], [123.044197, 171.0], [126.055496, 142.0], [133.064407, 118.0], [133.481995, 124.0], [137.059692, 119.0], [139.039902, 148.0], [149.780594, 120.0], [151.039597, 138.0], [160.838501, 109.0], [177.092102, 124.0], [225.709198, 272.0], [231.1017, 192.0], [257.119598, 141.0], [275.0979, 135.0], [275.134186, 135.0], [293.105988, 168.0], [293.789398, 121.0], [337.096313, 153.0], [337.137512, 240.0], [363.118988, 173.0], [381.128113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 40.0318 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_2:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343839", "EXTRACTSCAN": "22300", "SCANS": "22300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8829000000-e90edfeabb05504bc901"}, "peaks": [[50.529701, 162.0], [53.498798, 131.0], [57.033699, 210.0], [59.012798, 664.0], [61.2981, 138.0], [62.048901, 146.0], [71.012802, 449.0], [73.028397, 353.0], [83.012901, 199.0], [85.028397, 378.0], [87.007599, 236.0], [97.028297, 250.0], [99.007896, 267.0], [101.0233, 241.0], [107.048103, 152.0], [110.023903, 211.0], [113.0233, 444.0], [123.044403, 151.0], [125.024002, 210.0], [125.060204, 191.0], [127.0392, 268.0], [137.059097, 186.0], [144.7995, 134.0], [147.080704, 232.0], [149.096497, 173.0], [153.055603, 176.0], [160.840698, 232.0], [161.096802, 179.0], [162.838898, 199.0], [215.105392, 211.0], [225.570694, 436.0], [233.118301, 186.0], [295.119598, 356.0], [304.121613, 146.0], [339.108795, 419.0], [339.147888, 289.0], [345.16629, 448.0], [353.492188, 175.0], [365.084991, 214.0], [383.097412, 973.0], [383.144806, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 52.9625 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P97:scan:19799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343840", "EXTRACTSCAN": "22301", "SCANS": "22301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-0900000000-1720347175af3405b8ca"}, "peaks": [[105.179604, 114.0], [140.930496, 114.0], [143.522903, 114.0], [164.078903, 670.0], [174.991302, 931.0], [175.991196, 999.0], [185.886597, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 200.157 Da; putative annotation: N/A; putative formula: C15H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_054:scan:3817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343841", "EXTRACTSCAN": "22302", "SCANS": "22302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9211000000-db52f5396f418a0ab132"}, "peaks": [[57.034199, 748.0], [59.013401, 999.0], [71.013702, 312.0], [71.050201, 329.0], [72.992203, 245.0], [73.029198, 307.0], [85.028397, 263.0], [85.065903, 214.0], [87.008499, 571.0], [87.045303, 274.0], [97.0653, 332.0], [99.044601, 300.0], [109.066399, 224.0], [121.066299, 247.0], [135.0811, 192.0], [153.054398, 272.0], [161.138794, 209.0], [165.092697, 199.0], [217.159897, 204.0], [245.191803, 501.0], [289.176086, 239.0], [333.194489, 577.0], [377.187103, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 143.037 Da; putative annotation: N/A; putative formula: C9H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-NEB24d:scan:5747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343842", "EXTRACTSCAN": "22303", "SCANS": "22303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-3900000000-55a5baaf454d55a58b6b"}, "peaks": [[59.012199, 439.0], [68.715797, 11.0], [71.012199, 254.0], [73.027802, 147.0], [75.007004, 15.0], [83.012299, 46.0], [83.540001, 13.0], [85.027603, 29.0], [87.007301, 48.0], [89.022598, 29.0], [92.048897, 16.0], [99.007103, 14.0], [100.002197, 12.0], [101.022797, 198.0], [109.103897, 13.0], [113.022797, 71.0], [116.049698, 14.0], [118.028503, 34.0], [119.033798, 15.0], [120.044197, 22.0], [127.704903, 13.0], [128.049698, 14.0], [131.0345, 18.0], [132.044098, 66.0], [134.059799, 19.0], [144.043701, 95.0], [144.823502, 12.0], [146.006195, 17.0], [146.023407, 999.0], [146.059799, 26.0], [147.031204, 235.0], [148.038895, 99.0], [150.053299, 16.0], [158.059906, 36.0], [160.039001, 610.0], [161.043793, 27.0], [172.0392, 122.0], [174.054703, 114.0], [178.0495, 15.0], [179.0215, 75.0], [184.037598, 17.0], [185.047607, 18.0], [186.055496, 60.0], [202.049805, 84.0], [214.050705, 90.0], [228.0672, 13.0], [232.059799, 15.0], [292.082214, 43.0], [310.093109, 44.0], [352.103302, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 352.1516 Da; putative annotation: N/A; putative formula: C18H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A7:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343843", "EXTRACTSCAN": "22304", "SCANS": "22304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5609000000-12dcf00b6ae2786d7478"}, "peaks": [[51.380199, 24.0], [51.5564, 24.0], [52.475399, 24.0], [57.034, 106.0], [58.3582, 27.0], [59.0131, 361.0], [59.015598, 27.0], [69.358299, 28.0], [71.013397, 60.0], [71.702904, 25.0], [83.013397, 414.0], [85.029297, 102.0], [101.024696, 131.0], [107.007797, 30.0], [112.016602, 28.0], [113.024696, 100.0], [120.691498, 29.0], [125.024399, 59.0], [132.658798, 37.0], [139.484497, 31.0], [145.050507, 487.0], [145.060303, 43.0], [165.091904, 404.0], [177.277695, 34.0], [224.121994, 31.0], [309.134094, 999.0], [327.144592, 711.0], [327.18161, 39.0], [369.155212, 156.0], [505.206512, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 715.5174 Da; putative annotation: N/A; putative formula: C46H69NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "894.573000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:6230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343844", "EXTRACTSCAN": "22305", "SCANS": "22305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4r-6900000000-ee41f0b86ba7220a62b1"}, "peaks": [[66.413696, 27.0], [71.012802, 642.0], [73.028397, 70.0], [81.811699, 33.0], [83.012802, 35.0], [85.028503, 137.0], [87.007797, 40.0], [89.023499, 734.0], [96.927002, 103.0], [100.2463, 27.0], [101.023499, 999.0], [113.023499, 389.0], [119.034203, 590.0], [119.971497, 28.0], [126.071098, 30.0], [131.054001, 30.0], [143.034393, 68.0], [161.044998, 75.0], [170.997192, 35.0], [179.056, 242.0], [236.894104, 53.0], [255.232895, 31.0], [258.126495, 30.0], [270.3526, 31.0], [280.264008, 48.0], [321.985992, 32.0], [474.420685, 38.0], [779.791321, 33.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040\"\" (delta mass: 44.0629 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B4:scan:5454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343845", "EXTRACTSCAN": "22306", "SCANS": "22306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1003900000-53a1d286e61782752c1d"}, "peaks": [[57.034801, 23.0], [59.014099, 37.0], [71.050499, 12.0], [72.993401, 14.0], [73.0299, 15.0], [78.919197, 29.0], [78.959198, 12.0], [80.917198, 27.0], [83.050499, 14.0], [85.0299, 14.0], [100.934502, 11.0], [109.066498, 12.0], [111.045998, 11.0], [116.929199, 15.0], [126.905602, 14.0], [137.097702, 12.0], [257.156311, 13.0], [268.081299, 12.0], [271.207886, 10.0], [281.095215, 33.0], [297.185303, 12.0], [297.223114, 12.0], [315.196014, 16.0], [315.235413, 22.0], [341.212189, 27.0], [343.190399, 15.0], [359.082886, 14.0], [359.225098, 44.0], [359.271301, 13.0], [360.139099, 11.0], [373.105591, 15.0], [374.114685, 14.0], [385.144196, 65.0], [385.198395, 21.0], [385.245605, 18.0], [386.115295, 13.0], [387.118988, 163.0], [387.181702, 12.0], [388.130493, 86.0], [402.146698, 54.0], [403.150513, 999.0], [403.212189, 82.0], [403.257111, 37.0], [429.191711, 15.0], [447.139404, 212.0], [447.204987, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ETHANOL (delta mass: 25.8353 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.912000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:8552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343846", "EXTRACTSCAN": "22307", "SCANS": "22307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-aa0cf6951aa4acc54fc9"}, "peaks": [[61.987999, 93.0], [94.226601, 29.0], [95.8993, 36.0], [97.915199, 31.0], [100.933403, 354.0], [116.0504, 146.0], [117.928703, 30.0], [125.097504, 44.0], [126.103401, 29.0], [128.050598, 53.0], [130.066101, 364.0], [140.050507, 193.0], [142.054703, 44.0], [142.066101, 999.0], [156.045807, 31.0], [157.053299, 47.0], [158.061295, 89.0], [186.055893, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-Ethyltryptamine (delta mass: 26.9844 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_B1_NEG:scan:2639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343847", "EXTRACTSCAN": "22308", "SCANS": "22308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0900000000-a8928f6d4eba5ffa1ebc"}, "peaks": [[55.683399, 26.0], [67.027, 28.0], [71.719299, 32.0], [76.249397, 34.0], [78.598, 29.0], [98.069199, 35.0], [105.089798, 28.0], [124.085403, 34.0], [125.097198, 290.0], [126.100502, 840.0], [143.126297, 28.0], [186.113907, 132.0], [187.116898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 172.0151 Da; putative annotation: N/A; putative formula: C4H5N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S1_W1:scan:2829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343848", "EXTRACTSCAN": "22309", "SCANS": "22309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0098200000-2363d70cb98db31330f9"}, "peaks": [[78.959099, 51.0], [96.969597, 18.0], [127.051804, 10.0], [128.038193, 44.0], [150.979095, 15.0], [153.074097, 15.0], [211.001801, 999.0], [236.104095, 14.0], [280.026703, 15.0], [315.122009, 26.0], [323.028107, 868.0], [354.173187, 28.0], [405.162109, 45.0], [451.153687, 32.0], [494.741608, 33.0], [495.03421, 40.0], [495.169708, 13.0], [495.183594, 56.0], [495.207306, 26.0], [495.239899, 30.0], [495.320587, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinoline-2,7-diol (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343849", "EXTRACTSCAN": "22310", "SCANS": "22310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-6be4d20fbfd66d950886"}, "peaks": [[146.060501, 13.0], [159.031998, 37.0], [174.041397, 17.0], [174.055496, 999.0], [218.044907, 170.0], [218.083801, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 793.6747 Da; putative annotation: N/A; putative formula: C48H95N3O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "972.731000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:729_SFG-WM_n:scan:6788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343850", "EXTRACTSCAN": "22311", "SCANS": "22311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r09-4925000300-b24036787c3945045fb0"}, "peaks": [[89.0233, 866.0], [95.105904, 173.0], [101.023399, 809.0], [113.023499, 583.0], [119.034798, 187.0], [143.033798, 209.0], [156.4841, 198.0], [161.044296, 236.0], [221.067505, 186.0], [257.13681, 188.0], [276.329407, 166.0], [305.011505, 323.0], [305.053314, 999.0], [716.061096, 332.0], [745.310425, 196.0], [794.878479, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 180.0187 Da; putative annotation: N/A; putative formula: C5H9O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343851", "EXTRACTSCAN": "22312", "SCANS": "22312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9805000000-3abe91744be72355003d"}, "peaks": [[51.200901, 93.0], [59.012501, 436.0], [60.597599, 87.0], [69.7976, 336.0], [71.012299, 184.0], [78.957497, 212.0], [83.012604, 87.0], [87.007401, 142.0], [89.023201, 144.0], [96.7817, 109.0], [101.022903, 264.0], [102.942001, 88.0], [113.023102, 135.0], [119.049103, 152.0], [122.095299, 98.0], [123.043297, 165.0], [127.788597, 88.0], [135.043701, 98.0], [151.039001, 294.0], [163.059402, 254.0], [170.979996, 87.0], [185.501404, 83.0], [244.137802, 92.0], [359.857697, 92.0], [361.084991, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 193.0954 Da; putative annotation: N/A; putative formula: C7H15NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343852", "EXTRACTSCAN": "22313", "SCANS": "22313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9500000000-20e1dd61cf351f25960b"}, "peaks": [[55.018101, 25.0], [56.021301, 18.0], [57.0336, 68.0], [59.010201, 20.0], [59.013, 492.0], [63.9617, 135.0], [69.033798, 37.0], [71.013199, 317.0], [72.9925, 252.0], [73.028801, 103.0], [75.008102, 745.0], [76.011299, 29.0], [76.969704, 36.0], [78.958298, 126.0], [79.956802, 292.0], [80.9645, 21.0], [83.013298, 64.0], [85.028999, 360.0], [87.0084, 235.0], [89.024101, 73.0], [92.080704, 29.0], [92.0858, 27.0], [95.013397, 37.0], [96.959801, 415.0], [96.969398, 28.0], [98.955902, 24.0], [99.0084, 65.0], [101.023903, 64.0], [103.0037, 77.0], [106.980598, 27.0], [113.024597, 193.0], [115.003403, 27.0], [124.007401, 26.0], [131.034607, 68.0], [132.996597, 25.0], [149.045593, 999.0], [150.048706, 74.0], [151.007004, 352.0], [152.009995, 18.0], [161.046005, 65.0], [179.056107, 432.0], [180.060806, 19.0], [191.056, 137.0], [193.017899, 20.0], [193.035706, 78.0], [205.072098, 37.0], [209.067703, 23.0], [235.0392, 22.0], [274.000092, 27.0], [313.019104, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 101.9491 Da; putative annotation: N/A; putative formula: C2H-1O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:49_b1t4_Nrp:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343853", "EXTRACTSCAN": "22314", "SCANS": "22314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3900000000-3f77bd2d7c5980fab53c"}, "peaks": [[57.784599, 44.0], [61.3386, 46.0], [75.191101, 45.0], [78.958, 761.0], [81.044899, 58.0], [85.028603, 91.0], [101.023201, 64.0], [103.039597, 77.0], [129.018494, 999.0], [130.086899, 299.0], [138.054901, 54.0], [147.029205, 928.0], [198.919098, 387.0], [204.928802, 57.0], [223.157806, 128.0], [267.1474, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 111.0434 Da; putative annotation: N/A; putative formula: C4H5N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:1998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343854", "EXTRACTSCAN": "22315", "SCANS": "22315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1950000000-983680ed333ae0a29f68"}, "peaks": [[65.0131, 15.0], [68.012901, 35.0], [69.253403, 42.0], [69.2575, 44.0], [72.007896, 15.0], [85.027901, 12.0], [91.028999, 33.0], [92.036598, 131.0], [96.007698, 16.0], [96.778801, 27.0], [99.516998, 13.0], [100.003098, 30.0], [101.006203, 13.0], [101.814201, 11.0], [108.0317, 91.0], [115.002403, 15.0], [119.023201, 13.0], [119.048698, 19.0], [122.023697, 58.0], [134.045898, 33.0], [135.049606, 29.0], [136.026398, 202.0], [151.040802, 20.0], [151.050003, 999.0], [151.0681, 17.0], [151.123001, 46.0], [160.025101, 89.0], [161.029495, 96.0], [164.070404, 28.0], [177.065598, 19.0], [180.156403, 11.0], [183.160706, 15.0], [191.081802, 25.0], [193.097397, 37.0], [218.093094, 190.0], [219.077698, 46.0], [236.104202, 362.0], [255.531906, 11.0], [262.08371, 188.0], [263.068115, 29.0], [280.049591, 21.0], [280.093811, 395.0], [280.123108, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 328.1164 Da; putative annotation: N/A; putative formula: C18H21N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_D6:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343855", "EXTRACTSCAN": "22316", "SCANS": "22316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9301000000-2af70a669779c3105d7d"}, "peaks": [[50.556599, 254.0], [53.135899, 248.0], [53.9277, 205.0], [59.0131, 339.0], [62.2691, 251.0], [71.013397, 511.0], [72.992302, 293.0], [83.091599, 256.0], [89.024101, 999.0], [116.928802, 544.0], [125.024597, 403.0], [149.045105, 319.0], [254.516098, 261.0], [371.149689, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 126.1048 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H2:scan:651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343856", "EXTRACTSCAN": "22317", "SCANS": "22317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8970000000-95e2aca485205d1bc7da"}, "peaks": [[59.013, 449.0], [71.013199, 244.0], [73.0289, 733.0], [89.0242, 434.0], [93.5271, 91.0], [101.0243, 215.0], [110.734802, 98.0], [113.024101, 106.0], [115.357498, 84.0], [119.035004, 201.0], [125.097198, 304.0], [133.484802, 94.0], [169.087204, 408.0], [181.123199, 492.0], [225.113907, 352.0], [243.123993, 125.0], [249.845001, 88.0], [287.150208, 999.0], [383.223206, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-Glu (delta mass: 111.0322 Da; putative annotation: PYROGLUTAMIC ACID; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343857", "EXTRACTSCAN": "22318", "SCANS": "22318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0952000000-fe34d27769cbffe16abb"}, "peaks": [[59.012901, 28.0], [71.012802, 22.0], [82.028603, 27.0], [89.0233, 42.0], [101.023598, 21.0], [102.055099, 18.0], [110.023598, 16.0], [112.0392, 12.0], [126.0187, 70.0], [127.050301, 68.0], [128.034302, 999.0], [145.060898, 124.0], [146.044998, 224.0], [161.044495, 35.0], [177.066193, 20.0], [185.056503, 24.0], [194.093307, 15.0], [195.077103, 53.0], [196.108597, 10.0], [199.071793, 22.0], [212.103699, 43.0], [221.056595, 28.0], [238.083099, 458.0], [239.066605, 174.0], [240.098999, 12.0], [253.093506, 53.0], [256.093903, 367.0], [306.1091, 12.0], [323.137085, 47.0], [341.146393, 35.0], [349.11441, 18.0], [367.125885, 102.0], [385.135406, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0541 Da; putative annotation: Mellein; putative formula: C10H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_6_F:scan:629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343858", "EXTRACTSCAN": "22319", "SCANS": "22319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1942000000-de817e4c4bb5987115b5"}, "peaks": [[59.012299, 16.0], [71.012299, 132.0], [85.008499, 12.0], [85.028, 22.0], [97.028099, 12.0], [101.023003, 33.0], [113.023102, 71.0], [115.019402, 18.0], [158.0495, 15.0], [159.046005, 173.0], [175.042404, 24.0], [176.060394, 92.0], [177.056793, 999.0], [178.060303, 22.0], [187.041107, 20.0], [219.067795, 86.0], [231.067993, 28.0], [248.082596, 36.0], [249.078796, 455.0], [250.082001, 14.0], [279.089508, 45.0], [338.11441, 25.0], [339.110687, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 602.3675 Da; putative annotation: N/A; putative formula: C42H51OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:1906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343859", "EXTRACTSCAN": "22320", "SCANS": "22320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-8910000000-14b3c6dad12427c21687"}, "peaks": [[59.0126, 408.0], [68.753998, 30.0], [69.816101, 40.0], [71.012497, 495.0], [72.991997, 71.0], [85.027802, 32.0], [87.043701, 116.0], [89.023102, 999.0], [101.022797, 78.0], [101.059502, 765.0], [109.652298, 29.0], [111.132797, 28.0], [112.984497, 47.0], [113.023697, 218.0], [122.273697, 31.0], [131.033905, 357.0], [149.044601, 644.0], [180.812607, 30.0], [186.4095, 38.0], [225.185806, 392.0], [239.202805, 34.0], [347.169586, 52.0], [370.057098, 35.0], [455.729187, 37.0], [551.959717, 32.0], [555.354309, 75.0], [555.93219, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 33.9619 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:12608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343860", "EXTRACTSCAN": "22321", "SCANS": "22321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ic-8913000000-8e0968f41f3775e00852"}, "peaks": [[45.127201, 270.0], [46.431499, 266.0], [58.188202, 283.0], [59.013901, 338.0], [60.9753, 313.0], [89.024696, 834.0], [101.025497, 380.0], [126.728302, 274.0], [142.598602, 270.0], [161.046005, 782.0], [179.055405, 654.0], [221.068802, 298.0], [343.125488, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 116.0487 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343861", "EXTRACTSCAN": "22322", "SCANS": "22322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vp-9550000000-9928c4fdf18b127fbbbb"}, "peaks": [[57.033401, 157.0], [59.012798, 336.0], [69.033501, 148.0], [71.012703, 428.0], [72.992104, 825.0], [73.028397, 181.0], [75.007698, 259.0], [78.958099, 288.0], [79.956299, 222.0], [80.964203, 548.0], [83.012802, 126.0], [85.028397, 274.0], [87.007698, 382.0], [89.0233, 163.0], [95.049202, 131.0], [96.959099, 273.0], [97.028503, 999.0], [99.007698, 259.0], [99.924698, 204.0], [100.039398, 323.0], [101.023399, 409.0], [103.919197, 268.0], [109.028503, 166.0], [111.007698, 153.0], [111.043999, 158.0], [112.0392, 155.0], [113.023499, 435.0], [115.039001, 146.0], [123.044296, 163.0], [124.039299, 131.0], [129.018295, 225.0], [138.055405, 232.0], [139.039001, 195.0], [156.065308, 127.0], [159.029205, 235.0], [162.091705, 195.0], [163.060699, 252.0], [205.0979, 186.0], [206.082001, 235.0], [207.076996, 130.0], [218.1026, 248.0], [245.859406, 138.0], [248.115097, 290.0], [249.087906, 137.0], [251.1035, 164.0], [263.870514, 490.0], [292.081207, 133.0], [293.070587, 191.0], [293.090302, 944.0], [293.113892, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYROSINE (delta mass: 43.0297 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:1827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343862", "EXTRACTSCAN": "22323", "SCANS": "22323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc1-3940000000-dbf62d42da011dfb495e"}, "peaks": [[57.033501, 46.0], [59.012798, 123.0], [61.9874, 72.0], [71.012802, 51.0], [73.028397, 46.0], [78.958099, 33.0], [80.049599, 39.0], [80.915802, 39.0], [80.964203, 31.0], [83.049004, 28.0], [85.028503, 51.0], [87.007797, 45.0], [89.023499, 40.0], [96.959099, 301.0], [96.962402, 26.0], [97.064903, 25.0], [99.924797, 220.0], [101.023399, 48.0], [103.919197, 119.0], [106.0653, 89.0], [106.942902, 23.0], [111.044296, 24.0], [116.927498, 161.0], [124.039398, 119.0], [134.060303, 691.0], [137.059998, 109.0], [137.096405, 31.0], [138.055298, 24.0], [150.054901, 27.0], [161.044296, 29.0], [165.091797, 28.0], [167.107407, 25.0], [178.0504, 999.0], [179.053802, 37.0], [185.081299, 31.0], [191.1073, 64.0], [193.084305, 258.0], [195.102402, 35.0], [209.117798, 63.0], [210.076904, 246.0], [211.134293, 24.0], [217.850098, 57.0], [222.076599, 27.0], [235.095505, 138.0], [252.087204, 42.0], [252.136307, 68.0], [253.074997, 184.0], [253.091293, 35.0], [253.106903, 523.0], [253.144608, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 56.0628 Da; putative annotation: N/A; putative formula: C4H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB1:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343863", "EXTRACTSCAN": "22324", "SCANS": "22324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9310000000-1ea6379ed5bfaf69ca23"}, "peaks": [[55.020699, 404.0], [59.013699, 999.0], [59.019501, 186.0], [68.996696, 201.0], [71.013496, 153.0], [72.811897, 103.0], [73.028, 724.0], [83.012398, 55.0], [85.029404, 307.0], [87.010399, 226.0], [91.054802, 231.0], [101.023201, 213.0], [103.038803, 123.0], [148.078003, 147.0], [161.045502, 806.0], [207.081207, 174.0], [235.114304, 464.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 128.0474 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343864", "EXTRACTSCAN": "22325", "SCANS": "22325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-062i-9410100000-8290b99b6144b466db0b"}, "peaks": [[59.012901, 768.0], [64.004402, 235.0], [67.110199, 236.0], [71.012604, 318.0], [72.991898, 811.0], [73.028702, 617.0], [75.007599, 629.0], [83.012604, 227.0], [85.028297, 609.0], [87.0075, 626.0], [89.023399, 334.0], [97.028198, 396.0], [99.007698, 263.0], [99.043999, 283.0], [101.023201, 453.0], [111.043999, 235.0], [113.023399, 352.0], [116.927696, 383.0], [123.0438, 374.0], [127.039803, 221.0], [149.060303, 230.0], [153.054398, 283.0], [164.470703, 205.0], [166.965103, 209.0], [189.092896, 248.0], [225.717804, 504.0], [299.098602, 290.0], [469.156494, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 264.1199 Da; putative annotation: N/A; putative formula: C15H22P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL2:scan:1420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343865", "EXTRACTSCAN": "22326", "SCANS": "22326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zi0-5901000000-58b41bb1ecb9d193dabd"}, "peaks": [[55.019798, 50.0], [59.013599, 758.0], [68.994698, 141.0], [71.012703, 459.0], [89.0242, 514.0], [101.025299, 308.0], [108.0457, 71.0], [113.026398, 289.0], [123.034103, 226.0], [149.044495, 249.0], [153.067703, 253.0], [161.045105, 173.0], [165.066605, 87.0], [178.088806, 999.0], [195.150696, 285.0], [196.101501, 191.0], [211.183395, 99.0], [353.143005, 512.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Fucitol (delta mass: 86.0368 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-3-E136_IR002__260:scan:1370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343866", "EXTRACTSCAN": "22327", "SCANS": "22327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9200000000-d850ab15cdb84dfccb13"}, "peaks": [[54.2075, 76.0], [55.0173, 89.0], [59.0121, 438.0], [59.909302, 85.0], [61.302898, 77.0], [70.612099, 85.0], [71.012199, 999.0], [73.027901, 538.0], [73.469002, 82.0], [79.358002, 83.0], [85.028, 687.0], [88.564697, 94.0], [90.885902, 79.0], [92.0504, 106.0], [101.023003, 733.0], [113.023102, 165.0], [135.909698, 85.0], [161.044098, 95.0], [169.095306, 86.0], [213.053406, 86.0], [251.113403, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 202.0644 Da; putative annotation: N/A; putative formula: C13H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:2246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343867", "EXTRACTSCAN": "22328", "SCANS": "22328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0113-9810010000-c2a0ffb731d64b5bcd35"}, "peaks": [[59.012798, 321.0], [69.0336, 166.0], [71.012802, 266.0], [72.992104, 591.0], [73.028503, 675.0], [75.007797, 313.0], [78.958099, 151.0], [79.956299, 687.0], [80.964203, 982.0], [81.033699, 155.0], [83.049301, 175.0], [85.028397, 318.0], [87.007797, 518.0], [89.0233, 137.0], [93.033699, 140.0], [94.979897, 137.0], [95.049301, 174.0], [97.028099, 268.0], [99.007896, 213.0], [99.044197, 256.0], [101.023201, 350.0], [107.048897, 204.0], [109.028503, 242.0], [109.064903, 237.0], [111.007797, 200.0], [111.043999, 378.0], [113.023102, 277.0], [115.039497, 175.0], [116.927597, 193.0], [121.065002, 169.0], [123.0448, 287.0], [125.023499, 283.0], [125.059799, 195.0], [127.0392, 174.0], [129.018295, 212.0], [135.080505, 148.0], [137.059998, 354.0], [139.039307, 273.0], [141.054794, 140.0], [143.034195, 153.0], [149.059906, 183.0], [151.075195, 139.0], [153.091202, 134.0], [163.076401, 154.0], [165.054794, 208.0], [167.069595, 156.0], [177.055405, 164.0], [191.070694, 234.0], [219.057693, 863.0], [543.165527, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 280.1816 Da; putative annotation: N/A; putative formula: C14H25N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-MS-10-Neg_01_5824:scan:1838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343868", "EXTRACTSCAN": "22329", "SCANS": "22329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-1924000000-5bf417f862fe76b30def"}, "peaks": [[97.029297, 461.0], [101.026299, 384.0], [113.027397, 500.0], [119.050797, 307.0], [131.035004, 661.0], [136.077393, 323.0], [137.099503, 492.0], [159.032394, 400.0], [161.044296, 323.0], [227.037903, 400.0], [235.097397, 500.0], [277.486603, 184.0], [335.774689, 192.0], [340.876007, 200.0], [341.496704, 200.0], [344.131805, 177.0], [369.195312, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 330.1475 Da; putative annotation: N/A; putative formula: C20H26S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343869", "EXTRACTSCAN": "22330", "SCANS": "22330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9831010000-d9b4f94a5b2d6aa9b5a7"}, "peaks": [[57.0336, 319.0], [59.012798, 652.0], [71.012703, 264.0], [72.992104, 739.0], [73.028397, 658.0], [75.007797, 467.0], [80.0793, 213.0], [81.0336, 270.0], [83.012497, 174.0], [85.028297, 316.0], [87.007797, 437.0], [95.049004, 301.0], [97.028397, 380.0], [99.0075, 253.0], [99.044296, 216.0], [99.890602, 175.0], [101.0233, 343.0], [107.049103, 208.0], [110.0243, 199.0], [111.0439, 355.0], [112.984398, 237.0], [113.023399, 454.0], [115.038002, 174.0], [115.920197, 273.0], [116.927498, 484.0], [121.065002, 229.0], [123.043999, 341.0], [125.059799, 201.0], [125.8722, 191.0], [135.0439, 175.0], [137.059402, 341.0], [145.064697, 241.0], [161.096695, 194.0], [171.151794, 185.0], [173.133896, 180.0], [181.641205, 174.0], [189.056503, 186.0], [215.106903, 203.0], [218.922501, 974.0], [218.949295, 572.0], [285.114594, 232.0], [299.127899, 205.0], [303.128906, 181.0], [303.162811, 285.0], [325.144806, 187.0], [329.138092, 219.0], [339.595886, 175.0], [371.159607, 195.0], [483.186096, 207.0], [523.180115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 252.027 Da; putative annotation: N/A; putative formula: C11H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:5261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343870", "EXTRACTSCAN": "22331", "SCANS": "22331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9852000000-42d0a4988e69802c4b6b"}, "peaks": [[51.194698, 144.0], [52.7127, 125.0], [53.1493, 158.0], [56.802502, 143.0], [58.945301, 127.0], [59.013199, 756.0], [62.918999, 148.0], [67.726997, 157.0], [71.013397, 300.0], [79.083603, 158.0], [88.279198, 172.0], [88.281898, 148.0], [89.024101, 999.0], [91.912804, 269.0], [93.116096, 152.0], [98.688202, 146.0], [101.0242, 472.0], [113.024498, 366.0], [119.034897, 382.0], [137.024506, 191.0], [164.047607, 197.0], [165.019302, 494.0], [165.055893, 362.0], [175.039993, 170.0], [176.410904, 189.0], [177.782303, 202.0], [179.071503, 521.0], [195.464798, 161.0], [208.001801, 383.0], [208.644104, 183.0], [209.009201, 770.0], [241.035904, 179.0], [251.020203, 456.0], [252.165604, 180.0], [258.127014, 182.0], [303.104095, 221.0], [310.118011, 226.0], [324.360992, 161.0], [358.694397, 171.0], [371.06189, 250.0], [403.088989, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE75:scan:2943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343871", "EXTRACTSCAN": "22332", "SCANS": "22332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-4fae6ce57ee0868b7533"}, "peaks": [[50.002998, 61.0], [65.998199, 141.0], [66.485497, 32.0], [68.487701, 30.0], [72.140099, 33.0], [74.003403, 194.0], [76.018997, 133.0], [77.039398, 144.0], [85.889397, 36.0], [88.019096, 200.0], [90.034698, 38.0], [91.018898, 69.0], [92.920097, 57.0], [92.993599, 156.0], [105.021896, 432.0], [110.1147, 33.0], [116.014397, 45.0], [121.029503, 96.0], [122.024597, 33.0], [135.019897, 999.0], [146.110397, 35.0], [155.605606, 34.0], [179.219696, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 170.0958 Da; putative annotation: N/A; putative formula: C10H10N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097174_n:scan:1603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343872", "EXTRACTSCAN": "22333", "SCANS": "22333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-2910020000-3e1272584234311eea60"}, "peaks": [[57.780102, 100.0], [59.012299, 231.0], [67.106796, 93.0], [71.012604, 107.0], [74.880203, 110.0], [83.0485, 111.0], [85.027802, 152.0], [95.036903, 94.0], [106.585899, 100.0], [111.080299, 138.0], [115.038002, 102.0], [125.095703, 134.0], [134.036102, 466.0], [134.5112, 106.0], [135.0439, 175.0], [160.015594, 390.0], [161.023499, 137.0], [175.039093, 878.0], [179.034103, 201.0], [187.096603, 267.0], [193.049805, 594.0], [207.064896, 125.0], [209.079605, 305.0], [327.634888, 120.0], [395.29541, 118.0], [537.210876, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_046:scan:1779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343873", "EXTRACTSCAN": "22334", "SCANS": "22334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-7900000000-527b05c0f731274398e2"}, "peaks": [[57.034302, 557.0], [59.0135, 733.0], [69.034203, 217.0], [71.013397, 197.0], [71.050499, 177.0], [72.992897, 699.0], [73.029099, 405.0], [77.0271, 152.0], [79.957001, 190.0], [81.033897, 171.0], [83.050003, 349.0], [85.029198, 163.0], [87.008202, 521.0], [87.0448, 287.0], [95.049797, 268.0], [97.029404, 250.0], [97.065498, 367.0], [99.044296, 315.0], [101.023499, 161.0], [109.065697, 427.0], [111.044998, 482.0], [111.080902, 382.0], [113.023903, 178.0], [113.060799, 261.0], [121.065399, 233.0], [125.059998, 346.0], [129.055801, 196.0], [135.080994, 257.0], [137.060196, 251.0], [137.097305, 999.0], [139.075394, 235.0], [151.075607, 185.0], [155.109299, 265.0], [163.074997, 208.0], [163.892899, 170.0], [177.807007, 160.0], [178.262802, 419.0], [181.087708, 708.0], [183.066696, 162.0], [197.079498, 159.0], [199.097198, 289.0], [225.072998, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 191.0793 Da; putative annotation: N/A; putative formula: C7H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_GF_27:scan:5720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343874", "EXTRACTSCAN": "22335", "SCANS": "22335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-5900000000-a3c3287dd659b70032fa"}, "peaks": [[59.012699, 205.0], [66.033699, 37.0], [68.0131, 21.0], [70.0243, 23.0], [70.028702, 521.0], [71.012703, 245.0], [73.023804, 18.0], [73.028297, 269.0], [75.007698, 14.0], [84.044403, 47.0], [85.028297, 66.0], [86.023598, 89.0], [89.016899, 19.0], [89.023201, 456.0], [94.028702, 75.0], [96.044098, 26.0], [98.023399, 17.0], [100.0392, 125.0], [101.0233, 119.0], [110.023697, 27.0], [111.031601, 16.0], [112.020302, 17.0], [112.0392, 988.0], [113.0233, 32.0], [113.0429, 34.0], [119.033897, 115.0], [124.039101, 146.0], [128.033401, 14.0], [130.049896, 370.0], [131.033997, 73.0], [136.039307, 21.0], [142.022293, 16.0], [142.049805, 999.0], [143.053497, 35.0], [149.044403, 261.0], [149.057205, 20.0], [150.048004, 14.0], [153.065704, 17.0], [154.049103, 50.0], [160.060394, 171.0], [172.059906, 21.0], [187.072098, 14.0], [190.071304, 20.0], [202.071793, 18.0], [216.988297, 26.0], [220.081406, 42.0], [232.080994, 20.0], [236.995407, 29.0], [250.093307, 79.0], [340.126892, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 298.0992 Da; putative annotation: N/A; putative formula: C21H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-5-438-3-S_IR02_rerun_349:scan:3219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343875", "EXTRACTSCAN": "22336", "SCANS": "22336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-1903000000-bf4b2291f1ef8bd68204"}, "peaks": [[51.7971, 100.0], [58.747898, 97.0], [63.157501, 94.0], [70.269402, 96.0], [73.131699, 108.0], [117.017899, 163.0], [123.926102, 108.0], [134.035995, 217.0], [135.028503, 621.0], [152.470093, 108.0], [163.054199, 111.0], [193.050293, 999.0], [245.317902, 107.0], [311.076996, 845.0], [323.44931, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 298.2525 Da; putative annotation: N/A; putative formula: C19H30N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343876", "EXTRACTSCAN": "22337", "SCANS": "22337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-6695000000-421fe3e0ce12c0a8236d"}, "peaks": [[71.012199, 124.0], [71.0877, 11.0], [73.027802, 57.0], [76.337303, 11.0], [82.0308, 11.0], [85.027802, 56.0], [87.007103, 371.0], [89.022697, 95.0], [90.065903, 11.0], [97.027702, 19.0], [101.022697, 367.0], [101.940399, 13.0], [113.022797, 76.0], [113.059303, 26.0], [116.913399, 11.0], [119.0336, 46.0], [125.022301, 25.0], [127.594902, 11.0], [131.033203, 17.0], [143.033798, 89.0], [161.044495, 60.0], [179.054398, 18.0], [234.723404, 13.0], [269.248596, 999.0], [283.263214, 62.0], [323.098297, 625.0], [341.108398, 29.0], [633.536316, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 314.1136 Da; putative annotation: N/A; putative formula: C15H10N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343877", "EXTRACTSCAN": "22338", "SCANS": "22338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11pr-6219010000-34232e76d7ed1ed45c2b"}, "peaks": [[58.8447, 38.0], [59.012501, 357.0], [70.358597, 42.0], [70.465797, 48.0], [70.522903, 47.0], [71.012398, 352.0], [72.991798, 49.0], [73.028099, 62.0], [75.007202, 173.0], [85.028099, 514.0], [85.827202, 42.0], [87.007401, 84.0], [89.023102, 84.0], [91.106499, 45.0], [91.806099, 47.0], [95.0121, 104.0], [95.179398, 52.0], [99.007401, 133.0], [103.002296, 116.0], [109.028297, 54.0], [113.023102, 512.0], [114.924103, 47.0], [117.0186, 73.0], [123.044197, 50.0], [150.413605, 59.0], [161.350906, 54.0], [234.089493, 137.0], [249.112396, 70.0], [287.130188, 63.0], [289.070801, 88.0], [300.062592, 120.0], [301.069489, 999.0], [315.086914, 119.0], [316.092499, 750.0], [331.081512, 98.0], [331.117004, 656.0], [331.19101, 278.0], [361.378998, 51.0], [361.475708, 50.0], [507.148499, 518.0], [507.217285, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 362.1736 Da; putative annotation: N/A; putative formula: C13H26N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_14-01:scan:928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343878", "EXTRACTSCAN": "22339", "SCANS": "22339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9831010000-d5e0494814295c24b276"}, "peaks": [[59.013, 283.0], [71.013298, 130.0], [72.992401, 676.0], [73.0289, 456.0], [75.008202, 999.0], [75.141502, 104.0], [83.050003, 101.0], [85.029099, 358.0], [87.008301, 228.0], [88.040001, 202.0], [96.008698, 124.0], [96.969498, 109.0], [110.260399, 100.0], [111.045601, 119.0], [113.035599, 114.0], [114.056099, 126.0], [116.071899, 111.0], [124.040398, 144.0], [127.0513, 107.0], [127.128304, 104.0], [128.0354, 418.0], [129.103302, 194.0], [130.087296, 361.0], [130.518204, 100.0], [135.0457, 134.0], [144.114197, 102.0], [147.029907, 244.0], [154.062607, 128.0], [162.111893, 99.0], [163.1129, 147.0], [164.8582, 114.0], [176.981705, 104.0], [179.503403, 101.0], [185.093201, 147.0], [188.798004, 99.0], [195.268707, 101.0], [227.1409, 111.0], [243.123993, 904.0], [269.046997, 140.0], [277.154694, 176.0], [300.193787, 192.0], [320.647491, 103.0], [333.755707, 117.0], [349.147888, 118.0], [379.0755, 107.0], [395.440094, 101.0], [417.227905, 118.0], [506.530487, 116.0], [518.722107, 115.0], [527.213501, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 246.1265 Da; putative annotation: N/A; putative formula: C15H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343879", "EXTRACTSCAN": "22340", "SCANS": "22340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9610200000-46efa68c06d44e818a86"}, "peaks": [[57.034401, 368.0], [59.013802, 999.0], [69.034698, 148.0], [71.014, 163.0], [71.050201, 168.0], [72.993301, 740.0], [73.029602, 522.0], [75.008904, 174.0], [83.0504, 276.0], [85.029701, 426.0], [87.008904, 662.0], [87.045197, 311.0], [95.0504, 283.0], [96.960297, 166.0], [97.029602, 366.0], [97.066101, 225.0], [99.008904, 263.0], [99.045303, 299.0], [101.024498, 212.0], [107.0504, 193.0], [109.029701, 185.0], [109.065903, 209.0], [111.008904, 210.0], [111.045197, 348.0], [111.081703, 149.0], [113.024597, 290.0], [115.0401, 209.0], [116.928596, 602.0], [121.066101, 281.0], [123.045303, 202.0], [123.081902, 190.0], [125.024696, 208.0], [125.060997, 182.0], [135.081802, 279.0], [137.060898, 186.0], [149.060806, 150.0], [161.097794, 151.0], [175.113007, 196.0], [187.1129, 154.0], [216.674606, 349.0], [217.123795, 153.0], [245.118698, 237.0], [245.1548, 159.0], [289.144501, 204.0], [333.134705, 189.0], [351.144897, 170.0], [395.135803, 255.0], [439.088989, 234.0], [439.124695, 840.0], [439.161713, 515.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORMETANEPHRINE (delta mass: 249.198 Da; putative annotation: N/A; putative formula: C13H23N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-27:scan:2692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343880", "EXTRACTSCAN": "22341", "SCANS": "22341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-7914200000-0385f6a559491454b5eb"}, "peaks": [[59.787601, 122.0], [69.6828, 14.0], [72.180801, 14.0], [91.054901, 30.0], [93.034401, 999.0], [94.037598, 32.0], [96.924202, 19.0], [116.928497, 35.0], [121.029297, 398.0], [123.044998, 177.0], [125.096802, 17.0], [147.044601, 65.0], [148.048294, 24.0], [149.023407, 15.0], [150.031906, 97.0], [151.039398, 17.0], [164.071396, 278.0], [165.075195, 175.0], [165.864105, 15.0], [177.041702, 187.0], [187.097198, 34.0], [228.986404, 15.0], [252.7715, 14.0], [265.253387, 182.0], [267.005707, 16.0], [276.088409, 22.0], [281.271088, 21.0], [288.989899, 17.0], [304.084015, 86.0], [306.982788, 24.0], [307.01889, 16.0], [310.991394, 15.0], [332.078796, 70.0], [344.978699, 22.0], [350.989899, 19.0], [352.988403, 15.0], [355.09201, 15.0], [357.280701, 36.0], [359.29541, 77.0], [387.28949, 207.0], [388.2948, 32.0], [390.980896, 32.0], [392.979614, 17.0], [410.985901, 22.0], [429.319611, 169.0], [429.990387, 63.0], [430.324005, 100.0], [430.983795, 31.0], [431.316803, 23.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040\"\" (delta mass: 44.0003 Da; putative annotation: N/A; putative formula: N2O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B1:scan:5396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343881", "EXTRACTSCAN": "22342", "SCANS": "22342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0003900000-7bd2fba8a50b603ea803"}, "peaks": [[268.082886, 16.0], [281.094513, 43.0], [359.085907, 18.0], [360.143097, 19.0], [373.103394, 19.0], [374.112793, 20.0], [385.140503, 80.0], [386.116608, 19.0], [387.11911, 160.0], [388.130493, 96.0], [402.146912, 49.0], [403.150604, 999.0], [447.137604, 204.0], [447.216187, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-diphosphate (delta mass: 162.0519 Da; putative annotation: N/A; putative formula: C3H2N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_74:scan:1441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343882", "EXTRACTSCAN": "22343", "SCANS": "22343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-0009000000-9a8992ff19c0a2f7897e"}, "peaks": [[305.019592, 708.0], [320.975586, 488.0], [320.975586, 882.0], [323.02829, 464.0], [324.082886, 70.0], [384.979614, 591.0], [384.982697, 999.0], [384.985809, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1090.5561 Da; putative annotation: N/A; putative formula: C59H78N8O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1269.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343883", "EXTRACTSCAN": "22344", "SCANS": "22344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2970000010-5a82c2cc3451febfdbde"}, "peaks": [[89.023399, 264.0], [95.012802, 81.0], [97.028702, 38.0], [99.007698, 63.0], [101.023399, 443.0], [110.121696, 26.0], [113.023399, 674.0], [119.034103, 59.0], [125.0233, 51.0], [126.904602, 31.0], [131.033798, 51.0], [135.9561, 54.0], [142.026993, 46.0], [143.034103, 150.0], [149.045395, 39.0], [161.044693, 397.0], [179.054901, 130.0], [221.066605, 532.0], [221.398193, 27.0], [221.419601, 120.0], [228.105392, 26.0], [262.093506, 32.0], [323.0979, 78.0], [347.0914, 34.0], [485.150787, 108.0], [539.375977, 31.0], [737.445312, 120.0], [899.499329, 292.0], [1043.544434, 75.0], [1061.570923, 46.0], [1223.297607, 61.0], [1223.60791, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 492.1511 Da; putative annotation: N/A; putative formula: C17H32O14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343884", "EXTRACTSCAN": "22345", "SCANS": "22345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6911010000-e477772f305cfd8df9d6"}, "peaks": [[57.034901, 65.0], [59.014198, 171.0], [69.035004, 105.0], [71.014297, 151.0], [72.9935, 55.0], [73.0298, 205.0], [83.014099, 52.0], [85.0298, 728.0], [87.009102, 999.0], [89.024696, 71.0], [95.014297, 264.0], [97.0298, 210.0], [101.025299, 51.0], [103.040802, 147.0], [110.674301, 38.0], [111.009399, 248.0], [113.024902, 652.0], [115.003998, 211.0], [115.040703, 70.0], [125.024902, 44.0], [126.7631, 37.0], [127.0411, 183.0], [129.020096, 75.0], [131.034897, 39.0], [139.004303, 452.0], [149.046097, 356.0], [155.036499, 112.0], [157.014999, 429.0], [168.341797, 44.0], [171.626007, 38.0], [173.046494, 114.0], [175.025497, 752.0], [199.025497, 111.0], [206.950195, 39.0], [217.036301, 616.0], [259.048615, 65.0], [286.879791, 53.0], [287.019012, 45.0], [303.073486, 242.0], [321.083008, 92.0], [343.009094, 78.0], [345.085114, 116.0], [479.115295, 39.0], [521.118225, 344.0], [539.132385, 49.0], [581.139404, 187.0], [587.182922, 42.0], [625.160706, 68.0], [667.17627, 184.0], [685.192322, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 584.232 Da; putative annotation: N/A; putative formula: C30H32N8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "763.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CCP:scan:987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343885", "EXTRACTSCAN": "22346", "SCANS": "22346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-9660100000-a1701a04319ef12dac44"}, "peaks": [[59.013, 522.0], [71.012901, 657.0], [83.012703, 474.0], [83.399902, 406.0], [87.008301, 527.0], [88.194199, 359.0], [89.022598, 469.0], [101.023399, 649.0], [108.671402, 374.0], [118.8629, 355.0], [148.248306, 330.0], [161.045197, 633.0], [209.893295, 435.0], [221.197906, 999.0], [229.257004, 463.0], [283.206207, 461.0], [482.608612, 463.0], [649.90802, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 853.6966 Da; putative annotation: N/A; putative formula: C58H87N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1032.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:7165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343886", "EXTRACTSCAN": "22347", "SCANS": "22347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-3902001010-b9a5306365e0fc3da49d"}, "peaks": [[85.028297, 155.0], [89.023598, 809.0], [89.274399, 121.0], [101.0233, 999.0], [113.023201, 606.0], [119.033897, 251.0], [122.651497, 154.0], [143.033707, 219.0], [161.043701, 238.0], [179.054504, 214.0], [213.023804, 125.0], [305.045013, 473.0], [387.160797, 150.0], [417.457611, 136.0], [662.641113, 304.0], [804.069885, 179.0], [809.715271, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 852.1031 Da; putative annotation: N/A; putative formula: C38H28O23)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:736_SPC-WM_n:scan:6302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343887", "EXTRACTSCAN": "22348", "SCANS": "22348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4920000000-6182372406adee1b375a"}, "peaks": [[75.7369, 117.0], [85.028801, 195.0], [89.023598, 999.0], [95.4776, 106.0], [97.027901, 125.0], [101.023499, 884.0], [113.023598, 699.0], [119.033798, 366.0], [123.287804, 110.0], [125.577797, 127.0], [141.534607, 117.0], [141.798294, 120.0], [143.033493, 187.0], [161.044907, 223.0], [177.091202, 125.0], [179.055206, 255.0], [221.081299, 227.0], [221.117706, 213.0], [246.009903, 112.0], [248.433105, 120.0], [281.598389, 131.0], [305.032806, 170.0], [586.046387, 126.0], [660.632812, 231.0], [951.900085, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 806.6822 Da; putative annotation: N/A; putative formula: C42H90N6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.738000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:806_SFG-WM_n:scan:6255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343888", "EXTRACTSCAN": "22349", "SCANS": "22349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-3902000000-99b1e17e4b435df048ed"}, "peaks": [[85.028198, 218.0], [89.023499, 999.0], [91.786697, 166.0], [101.023399, 862.0], [112.062698, 156.0], [113.023499, 704.0], [119.033997, 243.0], [130.188004, 184.0], [143.033295, 209.0], [161.044098, 287.0], [174.954407, 211.0], [189.632401, 183.0], [189.654404, 183.0], [230.401093, 176.0], [305.031097, 512.0], [399.419189, 209.0], [486.066589, 217.0], [559.473389, 249.0], [669.188416, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 257.0678 Da; putative annotation: N/A; putative formula: C8H12N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343889", "EXTRACTSCAN": "22350", "SCANS": "22350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-7f28323daaa0d959bbc5"}, "peaks": [[55.0187, 130.0], [55.4076, 12.0], [57.034302, 29.0], [58.029701, 148.0], [59.013699, 250.0], [65.591301, 11.0], [68.9981, 11.0], [71.013901, 172.0], [73.029602, 24.0], [83.014, 272.0], [85.024803, 16.0], [85.029602, 330.0], [87.008904, 49.0], [89.024696, 115.0], [95.014099, 228.0], [98.455101, 11.0], [99.008202, 18.0], [100.040497, 99.0], [101.024597, 192.0], [104.397903, 11.0], [113.024597, 999.0], [119.035202, 282.0], [122.025299, 98.0], [126.988701, 15.0], [130.983902, 30.0], [140.036102, 105.0], [142.051193, 430.0], [143.035202, 22.0], [154.983505, 28.0], [158.978897, 27.0], [161.045807, 389.0], [179.056503, 50.0], [189.977203, 18.0], [202.072205, 108.0], [214.020996, 17.0], [215.774506, 13.0], [220.082901, 77.0], [262.093689, 23.0], [282.449585, 13.0], [418.112701, 233.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 357.2887 Da; putative annotation: N/A; putative formula: C21H43NO-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01003_149-1:scan:1776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343890", "EXTRACTSCAN": "22351", "SCANS": "22351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-9700000000-38ac2616601786d2156c"}, "peaks": [[55.789101, 297.0], [55.885101, 299.0], [59.012402, 704.0], [63.426899, 297.0], [69.482903, 319.0], [71.012299, 944.0], [85.028099, 287.0], [91.037003, 295.0], [101.023201, 999.0], [113.023201, 693.0], [122.427803, 324.0], [161.045105, 568.0], [191.981796, 343.0], [206.966599, 313.0], [404.878113, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indolebutyrate (delta mass: 717.4531 Da; putative annotation: N/A; putative formula: C35H59N9O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.541000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Sample_MSC_d5_MS3ITfinal_neg_5:scan:6152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343891", "EXTRACTSCAN": "22352", "SCANS": "22352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0391000000-39d48016520893aa9990"}, "peaks": [[104.020798, 67.0], [129.298599, 80.0], [134.253998, 79.0], [158.200394, 85.0], [173.413895, 155.0], [202.078796, 999.0], [281.247589, 157.0], [313.884888, 100.0], [369.045807, 99.0], [685.936523, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 76.0152 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:1650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343892", "EXTRACTSCAN": "22353", "SCANS": "22353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9400000000-bf713a4673885c2d7a2d"}, "peaks": [[34.966301, 250.0], [40.015598, 500.0], [41.9972, 749.0], [43.014198, 214.0], [44.994301, 214.0], [59.011002, 250.0], [61.983002, 500.0], [65.832802, 214.0], [66.030197, 749.0], [67.017097, 214.0], [69.0317, 214.0], [70.026604, 250.0], [71.046402, 214.0], [72.554001, 214.0], [73.072098, 214.0], [74.021797, 250.0], [76.965797, 214.0], [80.955498, 214.0], [82.0326, 214.0], [83.0131, 214.0], [84.039398, 214.0], [87.044502, 749.0], [88.049202, 250.0], [94.023598, 999.0], [94.979897, 500.0], [95.508003, 214.0], [96.557404, 214.0], [98.947304, 250.0], [103.050201, 214.0], [106.023102, 214.0], [107.048698, 214.0], [108.042702, 500.0], [109.019203, 250.0], [110.051804, 214.0], [111.1707, 214.0], [113.023201, 214.0], [114.059502, 250.0], [119.040298, 214.0], [120.015999, 214.0], [122.018097, 214.0], [124.003998, 250.0], [125.010696, 214.0], [136.045502, 214.0], [138.047806, 214.0], [140.0298, 214.0], [142.044296, 214.0], [147.9673, 214.0], [150.020706, 214.0], [154.002502, 250.0], [168.992004, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305197 Harmol (delta mass: 22.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S100:scan:3623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343893", "EXTRACTSCAN": "22354", "SCANS": "22354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-65d44e2206f8ddb17bf3"}, "peaks": [[127.054497, 207.0], [154.065094, 52.0], [155.0728, 83.0], [165.094299, 43.0], [165.108795, 43.0], [168.078003, 206.0], [178.049606, 89.0], [183.047806, 159.0], [185.082794, 34.0], [197.067993, 999.0], [213.080307, 98.0], [213.109299, 73.0], [214.083893, 74.0], [215.002701, 25.0], [217.070999, 74.0], [217.091797, 25.0], [217.108398, 25.0], [219.054001, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABINOSE (delta mass: 518.3609 Da; putative annotation: N/A; putative formula: C31H50O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098422_n:scan:1989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343894", "EXTRACTSCAN": "22355", "SCANS": "22355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005c-9554200000-58948fe14290bc2ed88f"}, "peaks": [[59.012299, 441.0], [64.154297, 175.0], [71.012299, 355.0], [77.190002, 200.0], [89.023003, 586.0], [94.993599, 201.0], [121.027802, 273.0], [125.095497, 330.0], [131.034195, 225.0], [136.120407, 192.0], [138.945999, 200.0], [210.190002, 212.0], [216.0625, 190.0], [293.179504, 739.0], [325.184113, 999.0], [432.1073, 234.0], [481.447113, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 170.1309 Da; putative annotation: N/A; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343895", "EXTRACTSCAN": "22356", "SCANS": "22356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9300000000-ac3854d349769286c444"}, "peaks": [[53.170898, 83.0], [54.231998, 77.0], [54.909, 83.0], [57.380501, 85.0], [59.012501, 999.0], [71.012497, 160.0], [72.991501, 97.0], [75.007301, 168.0], [77.463898, 90.0], [78.888603, 82.0], [85.027901, 679.0], [85.363297, 94.0], [86.474602, 97.0], [89.6465, 106.0], [90.638603, 86.0], [99.007401, 136.0], [113.022903, 449.0], [145.2164, 108.0], [177.695297, 98.0], [187.132904, 469.0], [271.176788, 99.0], [315.730194, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 362.1534 Da; putative annotation: N/A; putative formula: C24H18N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G10:scan:996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343896", "EXTRACTSCAN": "22357", "SCANS": "22357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9401000000-75200dc1f7a12ce71851"}, "peaks": [[59.0131, 690.0], [67.069603, 173.0], [71.013298, 452.0], [71.594704, 158.0], [78.049004, 159.0], [81.331497, 153.0], [82.3601, 158.0], [86.864998, 155.0], [89.024002, 999.0], [113.024498, 456.0], [119.034897, 493.0], [132.919403, 186.0], [179.057007, 255.0], [266.7052, 190.0], [326.116608, 258.0], [341.138611, 259.0], [489.50769, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 261.1284 Da; putative annotation: N/A; putative formula: C15H20NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343897", "EXTRACTSCAN": "22358", "SCANS": "22358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0679000000-a8642b0be4f7c81ba8b7"}, "peaks": [[110.0214, 386.0], [114.054001, 295.0], [125.871696, 103.0], [129.100204, 105.0], [145.095398, 333.0], [153.074402, 228.0], [155.082108, 229.0], [219.052094, 545.0], [226.153702, 415.0], [259.008392, 296.0], [281.108795, 463.0], [283.171295, 155.0], [327.167786, 999.0], [335.096191, 506.0], [335.180115, 337.0], [371.093597, 355.0], [371.138489, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Gly (delta mass: 35.9767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:4981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343898", "EXTRACTSCAN": "22359", "SCANS": "22359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-5900000000-5f1036353aaddb61e6b6"}, "peaks": [[71.0121, 46.0], [71.012703, 66.0], [71.013298, 68.0], [71.013802, 50.0], [74.0214, 49.0], [74.022003, 93.0], [74.022598, 183.0], [74.023201, 438.0], [74.023804, 748.0], [74.024399, 999.0], [74.025002, 806.0], [74.025597, 460.0], [74.026199, 119.0], [82.027802, 89.0], [82.028503, 167.0], [82.029198, 244.0], [82.0299, 219.0], [82.030602, 130.0], [82.031303, 49.0], [84.045197, 47.0], [85.040497, 50.0], [113.071098, 58.0], [113.072197, 56.0], [128.029205, 54.0], [128.030502, 115.0], [128.031906, 315.0], [128.033295, 601.0], [128.034698, 890.0], [128.035995, 840.0], [128.037399, 519.0], [128.038803, 221.0], [141.062393, 140.0], [141.063995, 320.0], [141.065598, 517.0], [141.0672, 570.0], [141.068695, 384.0], [141.070297, 195.0], [185.047897, 60.0], [185.050293, 230.0], [185.052704, 477.0], [185.055099, 744.0], [185.057495, 747.0], [185.059906, 481.0], [185.062302, 232.0], [185.064697, 62.0], [203.061798, 116.0], [203.064499, 205.0], [203.0672, 268.0], [203.070007, 208.0], [203.072693, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 184.11 Da; putative annotation: 2-Hexylbutanedioic acid; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:6130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343899", "EXTRACTSCAN": "22360", "SCANS": "22360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-0904000000-09d83a751f5a20871273"}, "peaks": [[96.062103, 34.0], [101.023399, 83.0], [113.023399, 212.0], [119.034302, 81.0], [131.340805, 48.0], [143.034195, 134.0], [148.747498, 101.0], [159.028503, 98.0], [161.044403, 769.0], [165.054794, 82.0], [165.091003, 156.0], [173.5327, 307.0], [173.551804, 289.0], [179.054794, 136.0], [183.028397, 191.0], [188.792496, 60.0], [203.215698, 64.0], [211.637497, 65.0], [230.120804, 58.0], [301.164307, 999.0], [302.163513, 90.0], [304.245087, 74.0], [326.976013, 70.0], [327.122986, 93.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 164.0686 Da; putative annotation: N/A; putative formula: C6H12O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep3:scan:363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343900", "EXTRACTSCAN": "22361", "SCANS": "22361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-6980000000-6e4da16377d6710f6fed"}, "peaks": [[59.0126, 338.0], [63.157101, 182.0], [71.012604, 599.0], [75.009804, 214.0], [85.028099, 379.0], [89.023102, 722.0], [89.346298, 199.0], [105.630096, 240.0], [111.0075, 212.0], [111.158501, 199.0], [113.023102, 836.0], [129.018295, 357.0], [133.859299, 200.0], [135.159897, 193.0], [154.233398, 258.0], [155.889297, 193.0], [160.418594, 204.0], [163.060104, 225.0], [172.440399, 189.0], [182.443695, 208.0], [202.418198, 241.0], [216.365097, 194.0], [219.877594, 205.0], [220.773407, 999.0], [220.786804, 456.0], [263.077087, 686.0], [295.102997, 449.0], [301.694214, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 60.0266 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL32:scan:1055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343901", "EXTRACTSCAN": "22362", "SCANS": "22362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-2900000000-c63a6f68b769ec245ac9"}, "peaks": [[59.013802, 701.0], [60.018799, 98.0], [112.077499, 229.0], [128.049606, 286.0], [130.065903, 999.0], [131.059494, 41.0], [143.063095, 216.0], [148.039795, 132.0], [158.059494, 840.0], [175.077606, 96.0], [218.011597, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 275.1388 Da; putative annotation: N/A; putative formula: C13H27NO-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343902", "EXTRACTSCAN": "22363", "SCANS": "22363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6931100000-918a8b7c12c42e5bf0ab"}, "peaks": [[59.012699, 429.0], [62.0448, 162.0], [67.490799, 161.0], [71.012703, 526.0], [73.028397, 477.0], [78.496498, 161.0], [85.028503, 229.0], [89.023102, 402.0], [109.164001, 152.0], [113.023201, 517.0], [117.017998, 369.0], [118.5466, 169.0], [128.034103, 511.0], [152.107193, 999.0], [152.994507, 157.0], [170.117599, 732.0], [170.133102, 160.0], [214.107407, 501.0], [221.775803, 428.0], [256.121704, 221.0], [274.128693, 405.0], [306.320892, 203.0], [382.11499, 226.0], [402.89679, 166.0], [448.13269, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 768.964 Da; putative annotation: N/A; putative formula: C27H19N3O16S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:12513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343903", "EXTRACTSCAN": "22364", "SCANS": "22364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4r-4910100000-6aa903db836f4b0dc959"}, "peaks": [[67.315697, 191.0], [71.012802, 504.0], [73.028397, 242.0], [76.235497, 280.0], [85.028198, 218.0], [89.0233, 617.0], [90.300301, 236.0], [96.848, 206.0], [100.039299, 427.0], [100.682404, 235.0], [101.023201, 649.0], [106.813797, 233.0], [108.185997, 212.0], [113.023102, 999.0], [116.927498, 776.0], [119.033997, 412.0], [154.048798, 402.0], [163.060104, 806.0], [172.593597, 232.0], [247.081894, 637.0], [327.458405, 224.0], [436.377197, 716.0], [502.643707, 283.0], [819.280579, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 968.4546 Da; putative annotation: N/A; putative formula: C52H60N10O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1161.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8294:scan:398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343904", "EXTRACTSCAN": "22365", "SCANS": "22365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-0902000000-3185af7efac8493e6b5a"}, "peaks": [[72.9963, 28.0], [75.010498, 30.0], [83.017403, 27.0], [85.0326, 39.0], [95.014702, 73.0], [99.008301, 115.0], [103.003403, 150.0], [113.023903, 588.0], [113.057999, 30.0], [122.031998, 32.0], [131.033798, 220.0], [139.0401, 49.0], [156.1698, 31.0], [157.013794, 146.0], [163.028503, 56.0], [167.106903, 40.0], [175.024597, 295.0], [180.044098, 28.0], [192.058105, 37.0], [192.989594, 28.0], [193.035995, 794.0], [194.140594, 28.0], [197.041107, 47.0], [203.025696, 27.0], [217.032898, 48.0], [219.049393, 29.0], [235.042999, 124.0], [258.019196, 59.0], [307.091614, 29.0], [318.984894, 30.0], [333.047089, 47.0], [339.079895, 50.0], [351.056885, 918.0], [352.042297, 29.0], [352.070404, 40.0], [455.049011, 51.0], [465.084595, 41.0], [469.308899, 33.0], [471.345886, 37.0], [525.36261, 31.0], [527.086792, 77.0], [527.127625, 27.0], [534.575928, 58.0], [539.189819, 34.0], [647.375916, 95.0], [809.427795, 81.0], [821.360718, 33.0], [999.389282, 30.0], [999.437683, 35.0], [1161.505005, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 91.0636 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:7055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343905", "EXTRACTSCAN": "22366", "SCANS": "22366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-fe2ae86e73fc45fecbb2"}, "peaks": [[55.018501, 71.0], [55.0187, 55.0], [58.005402, 75.0], [58.0056, 94.0], [58.005798, 71.0], [59.013, 101.0], [59.013199, 178.0], [59.013401, 244.0], [59.013599, 203.0], [59.013901, 120.0], [71.012703, 122.0], [71.013, 362.0], [71.013298, 682.0], [71.013603, 999.0], [71.013802, 917.0], [71.014099, 565.0], [71.014397, 239.0], [72.992401, 56.0], [72.992699, 94.0], [72.992996, 117.0], [72.993301, 88.0], [73.029099, 82.0], [73.029404, 100.0], [73.029701, 74.0], [87.0084, 59.0], [87.008698, 77.0], [87.009102, 59.0], [89.023598, 71.0], [89.024002, 133.0], [89.024399, 194.0], [89.024803, 176.0], [89.0252, 107.0], [100.039803, 71.0], [100.040199, 104.0], [100.040703, 94.0], [100.041199, 58.0], [101.023399, 95.0], [101.023903, 165.0], [101.024399, 218.0], [101.024902, 173.0], [101.025398, 101.0], [108.045197, 60.0], [108.0457, 65.0], [112.985802, 56.0], [180.085007, 76.0], [180.086197, 160.0], [180.087296, 249.0], [180.088394, 253.0], [180.0896, 165.0], [180.090698, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 152.0106 Da; putative annotation: N/A; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:4575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343906", "EXTRACTSCAN": "22367", "SCANS": "22367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ec-0586900000-6cbafb3c65b4ba7384cd"}, "peaks": [[51.014999, 14.0], [59.013199, 22.0], [61.6996, 16.0], [71.013298, 37.0], [87.009003, 19.0], [101.0243, 29.0], [110.657898, 17.0], [123.045197, 27.0], [125.024597, 40.0], [139.598099, 16.0], [141.0159, 20.0], [151.003494, 38.0], [152.011703, 20.0], [167.034897, 291.0], [168.005905, 35.0], [168.425995, 17.0], [169.014404, 268.0], [211.024796, 291.0], [241.036194, 22.0], [271.045898, 999.0], [313.056488, 41.0], [329.087799, 34.0], [331.067108, 561.0], [373.077209, 452.0], [411.09079, 250.0], [415.089111, 60.0], [433.098114, 322.0], [433.151489, 30.0], [493.120087, 776.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 133.9695 Da; putative annotation: N/A; putative formula: C3H4O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC14:scan:28489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343907", "EXTRACTSCAN": "22368", "SCANS": "22368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0195000000-f40d937350f81fa155fb"}, "peaks": [[143.960999, 594.0], [173.002197, 99.0], [213.031906, 999.0], [257.004486, 504.0], [257.009613, 459.0], [257.009613, 684.0], [257.012207, 504.0], [257.644287, 90.0], [303.010803, 927.0], [328.989594, 585.0], [328.992493, 603.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[3-(2-Carboxyethyl)-4-methylpyrrol-2-methylidenyl]-2-indolinone (delta mass: 18.0904 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_25_3-neg:scan:6685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343908", "EXTRACTSCAN": "22369", "SCANS": "22369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-44c6090173bf6d7913e6"}, "peaks": [[141.049896, 12.0], [157.195602, 10.0], [167.075195, 15.0], [170.977997, 13.0], [181.0504, 15.0], [183.124603, 16.0], [184.994598, 28.0], [195.078003, 15.0], [197.076706, 22.0], [199.032104, 17.0], [209.023895, 14.0], [211.127701, 25.0], [212.067307, 14.0], [213.064194, 25.0], [223.070801, 10.0], [226.142807, 11.0], [228.103806, 11.0], [229.074707, 11.0], [232.138397, 21.0], [233.085098, 22.0], [235.113403, 10.0], [239.105499, 25.0], [240.162292, 18.0], [241.055298, 18.0], [242.049606, 12.0], [249.333206, 11.0], [250.1241, 52.0], [251.1241, 130.0], [252.065903, 14.0], [253.131805, 13.0], [254.191498, 12.0], [255.139801, 11.0], [266.193787, 12.0], [267.163788, 23.0], [268.10611, 33.0], [269.190308, 130.0], [270.1474, 12.0], [271.203186, 16.0], [276.127106, 28.0], [277.114594, 92.0], [283.183685, 14.0], [284.171814, 11.0], [285.142212, 44.0], [293.26181, 33.0], [294.139191, 228.0], [295.104401, 999.0], [296.04129, 26.0], [297.026001, 11.0], [312.158295, 106.0], [313.196594, 102.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 810.6185 Da; putative annotation: N/A; putative formula: C42H86N2O12)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.669000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_33:scan:30011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343909", "EXTRACTSCAN": "22370", "SCANS": "22370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0200000009-7422fe45c765db7d42da"}, "peaks": [[151.038193, 999.0], [933.571716, 102.0], [933.668823, 397.0], [933.678528, 666.0], [934.669189, 865.0], [934.678894, 628.0], [935.67981, 301.0], [948.632324, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tryptamine (delta mass: 228.0511 Da; putative annotation: N/A; putative formula: C5H13N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343910", "EXTRACTSCAN": "22371", "SCANS": "22371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1901000000-c6932673dfa9fcb3e991"}, "peaks": [[55.981899, 20.0], [58.1819, 17.0], [59.012798, 23.0], [62.891701, 17.0], [74.3479, 25.0], [74.4953, 17.0], [77.630203, 16.0], [78.958099, 31.0], [80.964203, 34.0], [81.278801, 17.0], [91.940399, 25.0], [99.925003, 42.0], [103.919197, 39.0], [112.984596, 20.0], [113.096397, 19.0], [116.927597, 31.0], [124.359703, 17.0], [152.995193, 138.0], [157.049896, 19.0], [157.086197, 89.0], [159.102005, 999.0], [160.105499, 61.0], [160.841507, 22.0], [162.838501, 25.0], [174.955505, 52.0], [210.400497, 41.0], [227.032196, 26.0], [261.891205, 25.0], [370.665405, 20.0], [387.143188, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 432.2727 Da; putative annotation: N/A; putative formula: C22H40O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:4289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343911", "EXTRACTSCAN": "22372", "SCANS": "22372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9455200000-0fcffd2590fe186acd67"}, "peaks": [[71.012901, 51.0], [72.375801, 41.0], [78.958099, 999.0], [79.956398, 728.0], [80.964302, 217.0], [94.979797, 68.0], [96.968597, 113.0], [110.984001, 157.0], [122.975098, 74.0], [132.852097, 45.0], [151.987198, 63.0], [152.995407, 780.0], [172.301895, 48.0], [204.9785, 149.0], [206.994995, 60.0], [213.016205, 95.0], [224.968597, 84.0], [225.007004, 200.0], [241.002197, 88.0], [267.197205, 449.0], [297.112793, 63.0], [299.045593, 269.0], [315.046387, 141.0], [333.059601, 661.0], [339.036896, 169.0], [371.066315, 142.0], [389.085114, 188.0], [479.159302, 592.0], [489.137512, 105.0], [503.148804, 55.0], [607.247925, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 151.035 Da; putative annotation: N/A; putative formula: C2HN9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:4000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343912", "EXTRACTSCAN": "22373", "SCANS": "22373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4902000000-00fe8839601534ea2e3e"}, "peaks": [[50.7603, 68.0], [52.152302, 65.0], [55.2192, 61.0], [59.013699, 149.0], [63.412102, 71.0], [71.013802, 219.0], [72.992996, 262.0], [80.4729, 85.0], [85.029602, 227.0], [89.024498, 121.0], [95.013901, 121.0], [96.017097, 93.0], [96.9599, 435.0], [113.024399, 999.0], [114.027702, 610.0], [115.0037, 129.0], [121.7481, 89.0], [122.975899, 103.0], [123.045403, 109.0], [133.014297, 334.0], [167.035202, 372.0], [168.038696, 535.0], [175.025208, 251.0], [190.002106, 95.0], [249.616302, 82.0], [310.596588, 931.0], [344.076385, 126.0], [344.1828, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 66.0105 Da; putative annotation: N/A; putative formula: C4H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343913", "EXTRACTSCAN": "22374", "SCANS": "22374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0171-6910000000-1f20d8ff096c427e1520"}, "peaks": [[57.033798, 122.0], [59.013, 122.0], [68.997498, 487.0], [69.033897, 270.0], [71.013298, 314.0], [72.9925, 72.0], [73.028999, 144.0], [80.458603, 59.0], [81.034203, 161.0], [83.013397, 252.0], [83.049896, 61.0], [85.029198, 248.0], [87.008202, 94.0], [92.543602, 60.0], [95.013802, 103.0], [97.029198, 427.0], [99.008698, 155.0], [99.045303, 150.0], [109.029602, 123.0], [111.008598, 105.0], [111.045303, 142.0], [113.024498, 185.0], [115.040298, 71.0], [119.846603, 76.0], [123.009201, 143.0], [123.0448, 69.0], [123.902, 130.0], [125.024399, 557.0], [127.039902, 74.0], [137.024506, 104.0], [139.002701, 72.0], [139.039993, 197.0], [141.019501, 162.0], [143.035095, 352.0], [145.014206, 79.0], [146.908203, 173.0], [151.004593, 85.0], [155.034607, 190.0], [167.035202, 295.0], [185.045807, 999.0], [197.046005, 102.0], [201.8535, 69.0], [215.055206, 88.0], [227.020706, 97.0], [227.054993, 75.0], [241.368698, 71.0], [244.808197, 79.0], [245.029999, 163.0], [245.0672, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyltyramine sulfate (delta mass: 84.986 Da; putative annotation: N/A; putative formula: H-1N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_21NEG:scan:5248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343914", "EXTRACTSCAN": "22375", "SCANS": "22375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-1693000000-6cad15908fda62c56d1e"}, "peaks": [[64.349701, 16.0], [69.932602, 16.0], [74.444, 16.0], [74.677597, 17.0], [75.122902, 15.0], [79.957497, 115.0], [90.783699, 15.0], [96.960197, 32.0], [102.694298, 17.0], [148.768204, 18.0], [148.778793, 21.0], [148.804199, 16.0], [148.816696, 22.0], [149.097397, 102.0], [150.1008, 561.0], [173.474594, 21.0], [187.155396, 17.0], [229.054993, 68.0], [230.057999, 999.0], [231.050705, 24.0], [235.135193, 37.0], [315.09259, 66.0], [315.128113, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 35.1089 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray014_MX746019_negLIPIDS_29-029:scan:55", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343915", "EXTRACTSCAN": "22376", "SCANS": "22376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-4894700000-c143c01b3624ad2f2a17"}, "peaks": [[59.0149, 348.0], [61.988998, 162.0], [73.028, 125.0], [80.966698, 130.0], [85.027496, 138.0], [87.045303, 237.0], [113.060699, 99.0], [119.085999, 106.0], [127.079903, 125.0], [130.086105, 110.0], [134.035995, 155.0], [134.040802, 192.0], [135.042999, 146.0], [135.046295, 169.0], [149.060394, 999.0], [185.082306, 120.0], [203.113297, 122.0], [205.123001, 117.0], [233.121796, 123.0], [243.176697, 108.0], [289.09201, 103.0], [289.098785, 170.0], [289.106201, 162.0], [289.118988, 737.0], [289.134308, 145.0], [290.1203, 216.0], [291.134796, 107.0], [291.142212, 189.0], [293.176392, 95.0], [301.217987, 145.0], [303.197388, 197.0], [317.212311, 158.0], [381.2789, 126.0], [383.233887, 97.0], [392.285004, 176.0], [392.293701, 107.0], [394.192413, 100.0], [397.173401, 112.0], [404.067902, 111.0], [415.314789, 162.0], [427.512909, 197.0], [433.291595, 96.0], [436.227997, 117.0], [439.187897, 427.0], [439.201996, 148.0], [440.191406, 104.0], [440.269806, 165.0], [441.195404, 125.0], [474.292389, 192.0], [474.330994, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Succinic semialdehyde (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "131.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_97_T10_NEG:scan:4630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343916", "EXTRACTSCAN": "22377", "SCANS": "22377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgi-9300000000-bd0ea6deb06ee3d2501a"}, "peaks": [[55.017601, 89.0], [55.017899, 141.0], [55.018299, 159.0], [55.0187, 111.0], [57.032799, 131.0], [57.033199, 381.0], [57.0336, 661.0], [57.034, 870.0], [57.034401, 684.0], [57.034801, 398.0], [57.035198, 123.0], [59.012501, 83.0], [59.012901, 138.0], [59.013302, 156.0], [59.013802, 106.0], [69.033096, 139.0], [69.0336, 240.0], [69.034203, 304.0], [69.034698, 229.0], [69.035301, 129.0], [71.012299, 126.0], [71.012901, 221.0], [71.013496, 288.0], [71.014, 220.0], [71.014603, 124.0], [73.029297, 107.0], [83.0112, 75.0], [83.012001, 295.0], [83.012703, 584.0], [83.013397, 871.0], [83.014099, 802.0], [83.014801, 499.0], [83.015503, 218.0], [85.028503, 135.0], [85.029198, 199.0], [85.029999, 178.0], [85.030701, 108.0], [87.043701, 117.0], [87.044502, 194.0], [87.045197, 214.0], [87.045998, 145.0], [101.021698, 236.0], [101.022697, 560.0], [101.023598, 910.0], [101.024597, 999.0], [101.025597, 681.0], [101.026497, 353.0], [101.027496, 106.0], [131.034302, 105.0], [131.035706, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 218.0453 Da; putative annotation: N/A; putative formula: C10H2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:2643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343917", "EXTRACTSCAN": "22378", "SCANS": "22378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0985200000-187d375e2bb36f10aa64"}, "peaks": [[57.0336, 36.0], [65.002502, 47.0], [71.0131, 48.0], [83.012901, 63.0], [89.023804, 32.0], [107.013199, 73.0], [108.021698, 179.0], [109.028702, 53.0], [117.034798, 115.0], [119.049698, 44.0], [121.0289, 34.0], [125.024498, 225.0], [135.008102, 57.0], [145.029495, 127.0], [146.036407, 53.0], [149.023499, 56.0], [151.003799, 200.0], [152.011703, 147.0], [153.019501, 82.0], [158.036407, 32.0], [159.043701, 50.0], [161.024704, 97.0], [169.014297, 322.0], [173.022903, 51.0], [174.032303, 217.0], [177.017899, 63.0], [178.997406, 51.0], [187.039993, 85.0], [189.019302, 36.0], [201.017593, 54.0], [202.0271, 269.0], [203.034897, 217.0], [213.018204, 33.0], [215.035904, 90.0], [217.012802, 37.0], [229.013107, 40.0], [230.022095, 173.0], [231.029999, 92.0], [243.027802, 60.0], [258.016907, 283.0], [259.024811, 298.0], [271.022614, 40.0], [286.010895, 139.0], [287.019592, 451.0], [290.004913, 58.0], [301.034485, 78.0], [314.007294, 119.0], [315.014801, 999.0], [315.069214, 176.0], [477.062592, 695.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Tyr (delta mass: 72.0217 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:1218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343918", "EXTRACTSCAN": "22379", "SCANS": "22379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0490000000-d054146d157fde356403"}, "peaks": [[89.023102, 19.0], [109.040703, 115.0], [114.055901, 15.0], [119.050797, 74.0], [127.050903, 191.0], [131.037292, 10.0], [141.063095, 40.0], [141.073898, 11.0], [154.087708, 17.0], [162.839706, 23.0], [180.064804, 55.0], [185.058899, 83.0], [208.113998, 33.0], [247.103897, 292.0], [291.100189, 999.0], [381.198792, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 155.0686 Da; putative annotation: N/A; putative formula: C6H9N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_15_HILICneg:scan:13890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343919", "EXTRACTSCAN": "22380", "SCANS": "22380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-b04f1f9df31650836977"}, "peaks": [[51.484402, 60.0], [59.014301, 75.0], [63.421001, 68.0], [73.029701, 80.0], [89.025101, 87.0], [100.009003, 65.0], [101.024803, 93.0], [143.034897, 71.0], [154.062302, 999.0], [161.046402, 221.0], [163.206299, 65.0], [179.056702, 160.0], [221.067001, 89.0], [236.856094, 57.0], [383.116913, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 1.9166 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:End_6-mix_end:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343920", "EXTRACTSCAN": "22381", "SCANS": "22381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-5900000000-cce61e18226717802882"}, "peaks": [[59.008598, 86.0], [66.993202, 15.0], [68.989998, 724.0], [69.0289, 20.0], [70.619598, 18.0], [70.623199, 17.0], [71.0084, 164.0], [73.024498, 30.0], [78.954697, 16.0], [79.014603, 17.0], [85.026199, 78.0], [87.006104, 269.0], [88.009102, 16.0], [89.0215, 21.0], [92.918404, 175.0], [92.992599, 157.0], [94.915398, 37.0], [94.992104, 57.0], [97.028397, 18.0], [99.008301, 88.0], [101.023499, 62.0], [104.994698, 42.0], [108.989799, 19.0], [109.028397, 19.0], [111.003899, 16.0], [112.984703, 817.0], [114.999001, 17.0], [116.994797, 131.0], [117.017601, 45.0], [125.023201, 48.0], [130.991699, 101.0], [132.989899, 111.0], [135.006104, 49.0], [136.909103, 80.0], [136.982803, 197.0], [138.017899, 26.0], [140.995102, 62.0], [141.017197, 38.0], [150.953598, 16.0], [160.984802, 45.0], [161.001404, 60.0], [161.0448, 165.0], [163.000305, 21.0], [178.993698, 56.0], [179.0112, 26.0], [179.055801, 210.0], [180.973907, 41.0], [180.988907, 999.0], [181.008698, 55.0], [181.072403, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 111.987 Da; putative annotation: N/A; putative formula: C8HO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL31:scan:787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343921", "EXTRACTSCAN": "22382", "SCANS": "22382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-27b7002ddef8d79228c8"}, "peaks": [[68.994102, 704.0], [73.028801, 263.0], [122.0616, 170.0], [124.042999, 172.0], [150.056305, 566.0], [168.068802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 1.9456 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "90.970000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_6_T10_NEG:scan:5429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343922", "EXTRACTSCAN": "22383", "SCANS": "22383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9000000000-8d26ff958d2eb5ddead4"}, "peaks": [[54.916302, 40.0], [54.916698, 43.0], [58.004101, 75.0], [58.004501, 260.0], [58.004902, 501.0], [58.005299, 733.0], [58.005699, 664.0], [58.006199, 406.0], [58.006599, 168.0], [59.0117, 51.0], [59.0121, 188.0], [59.012501, 492.0], [59.012901, 825.0], [59.013401, 999.0], [59.013802, 730.0], [59.014198, 403.0], [59.014702, 113.0], [59.028801, 43.0], [59.029202, 41.0], [71.012299, 114.0], [71.012901, 197.0], [71.013397, 252.0], [71.014, 189.0], [71.014603, 102.0], [72.990799, 49.0], [72.991402, 187.0], [72.991997, 360.0], [72.992599, 529.0], [72.993202, 478.0], [72.993797, 296.0], [72.9944, 125.0], [74.990303, 53.0], [74.990898, 50.0], [79.613197, 42.0], [79.613899, 46.0], [82.944603, 44.0], [89.023102, 79.0], [89.023903, 157.0], [89.024696, 179.0], [89.025497, 94.0], [89.026299, 48.0], [90.9692, 147.0], [90.9701, 290.0], [90.970901, 422.0], [90.971703, 366.0], [90.972504, 220.0], [90.973297, 87.0], [91.039398, 54.0], [91.040298, 56.0], [91.0411, 40.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 906.499 Da; putative annotation: N/A; putative formula: C49H70N4O12)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1067.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343923", "EXTRACTSCAN": "22384", "SCANS": "22384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9500000000-31e0f59fbc486ff59287"}, "peaks": [[52.655201, 45.0], [59.009602, 71.0], [59.012402, 999.0], [71.012398, 590.0], [72.991501, 67.0], [73.028, 206.0], [75.003403, 59.0], [75.007202, 343.0], [85.028099, 507.0], [87.007301, 173.0], [87.043503, 125.0], [89.023003, 407.0], [95.012299, 171.0], [95.018303, 53.0], [95.048401, 64.0], [99.007301, 432.0], [101.023102, 512.0], [103.038902, 145.0], [111.119797, 55.0], [113.023102, 546.0], [115.038902, 257.0], [119.033798, 67.0], [125.0233, 187.0], [131.033798, 230.0], [143.033997, 254.0], [149.3134, 62.0], [161.045197, 82.0], [163.060196, 160.0], [204.192093, 59.0], [205.071503, 206.0], [218.8246, 60.0], [251.858002, 86.0], [330.185089, 73.0], [331.062592, 73.0], [554.750977, 70.0], [698.765625, 78.0], [711.316772, 76.0], [731.077271, 73.0], [1039.630737, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-Lactoylglutathione (delta mass: 176.0256 Da; putative annotation: N/A; putative formula: C5H8N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV1_2:scan:1341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343924", "EXTRACTSCAN": "22385", "SCANS": "22385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kou-0963000000-e502403835ec607e11bf"}, "peaks": [[54.8144, 39.0], [57.474998, 37.0], [70.814003, 44.0], [72.961998, 36.0], [74.0233, 131.0], [86.023598, 75.0], [100.002998, 41.0], [105.995399, 139.0], [110.455902, 40.0], [127.050697, 45.0], [128.034393, 814.0], [140.034103, 45.0], [141.029495, 46.0], [143.044693, 817.0], [146.044296, 73.0], [153.065903, 108.0], [160.005905, 495.0], [167.044907, 69.0], [169.061707, 113.0], [171.040802, 496.0], [172.042404, 46.0], [175.017502, 229.0], [177.032806, 146.0], [179.044998, 381.0], [185.054901, 54.0], [197.055695, 211.0], [197.310394, 38.0], [210.088898, 253.0], [215.066193, 616.0], [226.082993, 128.0], [249.056198, 299.0], [254.078094, 512.0], [272.087402, 916.0], [286.050415, 100.0], [288.066315, 159.0], [304.062286, 838.0], [305.065308, 49.0], [306.078491, 999.0], [307.076508, 61.0], [434.007202, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbazole (delta mass: 11.4338 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S064:scan:16837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343925", "EXTRACTSCAN": "22386", "SCANS": "22386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0900000000-dcd456b4afe2186039ae"}, "peaks": [[123.043503, 262.0], [137.096207, 276.0], [151.039597, 288.0], [163.038498, 201.0], [164.048492, 999.0], [165.053406, 303.0], [166.070099, 913.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 143.0597 Da; putative annotation: N/A; putative formula: C7H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:4713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343926", "EXTRACTSCAN": "22387", "SCANS": "22387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0940000000-1fac46d42e7b242ee5b7"}, "peaks": [[91.0569, 35.0], [97.040604, 143.0], [103.051697, 110.0], [115.052597, 697.0], [128.986801, 165.0], [147.044296, 439.0], [149.062393, 44.0], [164.070694, 510.0], [177.100204, 506.0], [245.017303, 170.0], [263.097595, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 43.9868 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.40.HWS1_neg:scan:2671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343927", "EXTRACTSCAN": "22388", "SCANS": "22388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-7df65d2cdde1dba321ba"}, "peaks": [[85.0672, 210.0], [113.0606, 381.0], [115.040398, 999.0], [116.042702, 93.0], [131.072495, 142.0], [157.050293, 82.0], [175.058701, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 548.4847 Da; putative annotation: N/A; putative formula: C39H65O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_4_NEG_C18:scan:12385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343928", "EXTRACTSCAN": "22389", "SCANS": "22389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zi3-3290000000-52a405fd9e3a888c72f5"}, "peaks": [[51.9575, 62.0], [55.596699, 59.0], [57.518902, 67.0], [64.311996, 68.0], [78.006104, 83.0], [78.958801, 497.0], [82.504601, 65.0], [86.2798, 71.0], [87.764297, 64.0], [96.671997, 66.0], [96.969101, 94.0], [103.608101, 65.0], [141.330704, 83.0], [152.995895, 346.0], [178.281494, 215.0], [178.297302, 86.0], [223.001801, 187.0], [227.201904, 97.0], [228.155106, 68.0], [241.012299, 795.0], [253.217804, 999.0], [255.233795, 917.0], [259.022186, 87.0], [278.127899, 76.0], [281.249298, 174.0], [297.039612, 88.0], [313.941193, 66.0], [391.226105, 163.0], [408.156799, 90.0], [703.051025, 77.0], [704.649475, 102.0], [744.201782, 78.0], [807.502808, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 164.0219 Da; putative annotation: N/A; putative formula: C7H4N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix507_neg_CE60:scan:4750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343929", "EXTRACTSCAN": "22390", "SCANS": "22390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0900000000-559438cdb09e38315f8f"}, "peaks": [[53.483398, 31.0], [58.165901, 30.0], [62.556301, 33.0], [70.964104, 32.0], [71.479599, 30.0], [72.524696, 30.0], [84.296501, 32.0], [87.834198, 35.0], [91.713203, 29.0], [107.037598, 290.0], [115.055199, 262.0], [123.032402, 42.0], [129.035294, 35.0], [130.042297, 45.0], [131.050201, 146.0], [137.035599, 999.0], [138.019394, 34.0], [141.0345, 154.0], [147.045197, 223.0], [153.030701, 41.0], [157.029602, 41.0], [158.037094, 290.0], [159.045197, 330.0], [174.504501, 36.0], [175.0401, 59.0], [183.012299, 58.0], [216.425201, 34.0], [256.787811, 36.0], [270.206604, 33.0], [290.957306, 36.0], [302.235596, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 123.9793 Da; putative annotation: N/A; putative formula: C5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P97:scan:29041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343930", "EXTRACTSCAN": "22391", "SCANS": "22391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0490000000-76840009ca75565b9d20"}, "peaks": [[122.970901, 341.0], [136.944901, 429.0], [136.9505, 275.0], [136.9505, 275.0], [136.9505, 312.0], [136.9505, 446.0], [164.001495, 326.0], [165.018494, 301.0], [181.001297, 329.0], [181.009796, 380.0], [181.011902, 420.0], [181.011902, 508.0], [181.014099, 341.0], [181.014099, 403.0], [181.016205, 307.0], [181.037598, 414.0], [183.009903, 250.0], [187.983093, 309.0], [206.991898, 250.0], [206.991898, 412.0], [207.996704, 582.0], [209.003998, 230.0], [209.006302, 236.0], [209.006302, 267.0], [209.006302, 358.0], [209.006302, 999.0], [209.008606, 241.0], [209.008606, 247.0], [209.010895, 238.0], [209.010895, 480.0], [210.006805, 301.0], [211.000504, 287.0], [224.995697, 377.0], [224.998093, 446.0], [225.000504, 349.0], [225.000504, 377.0], [225.000504, 400.0], [225.002808, 517.0], [225.005203, 525.0], [226.995102, 329.0], [252.990402, 312.0], [252.998001, 301.0], [252.998001, 392.0], [253.000504, 253.0], [253.000504, 341.0], [253.000504, 360.0], [253.035904, 247.0], [253.987198, 270.0], [255.029007, 338.0], [255.029007, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 146.025 Da; putative annotation: N/A; putative formula: C4H7N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:5787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343931", "EXTRACTSCAN": "22392", "SCANS": "22392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5922100000-a66e71b992244bbf3050"}, "peaks": [[34.967701, 102.0], [57.0308, 999.0], [59.008999, 88.0], [71.014397, 88.0], [87.007401, 88.0], [89.0233, 102.0], [97.024101, 102.0], [101.020798, 884.0], [101.3134, 88.0], [102.056, 88.0], [102.553497, 88.0], [113.022202, 88.0], [115.042099, 88.0], [119.032997, 88.0], [143.0392, 102.0], [144.523804, 88.0], [145.010803, 307.0], [147.038498, 88.0], [161.041199, 409.0], [169.036896, 88.0], [179.064606, 205.0], [205.048599, 88.0], [217.118698, 88.0], [222.934601, 88.0], [241.037994, 88.0], [242.959702, 88.0], [263.081696, 88.0], [274.504791, 88.0], [289.0784, 88.0], [300.052612, 205.0], [306.046509, 88.0], [324.956207, 88.0], [348.928101, 88.0], [364.99649, 88.0], [367.104614, 88.0], [402.969391, 88.0], [451.095612, 88.0], [469.152191, 88.0], [486.964294, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 150.0686 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S76a_neg_1:scan:651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343932", "EXTRACTSCAN": "22393", "SCANS": "22393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6925000000-ae6a03870ab32ee87d0b"}, "peaks": [[57.0336, 131.0], [59.012699, 338.0], [71.013, 185.0], [73.028503, 174.0], [85.028503, 329.0], [87.007896, 282.0], [87.044098, 128.0], [88.219498, 115.0], [90.5158, 115.0], [93.7882, 119.0], [95.6464, 116.0], [97.028702, 182.0], [99.043999, 164.0], [100.7817, 121.0], [101.023499, 196.0], [111.043999, 223.0], [113.023598, 215.0], [123.044296, 187.0], [123.373497, 148.0], [125.059799, 211.0], [133.064407, 144.0], [135.080505, 148.0], [137.059601, 276.0], [139.076004, 137.0], [149.059799, 213.0], [151.0755, 181.0], [153.091904, 127.0], [163.076096, 196.0], [179.070602, 135.0], [181.085693, 147.0], [189.0914, 222.0], [205.086502, 133.0], [233.116898, 173.0], [251.092499, 135.0], [267.086487, 132.0], [277.579987, 116.0], [281.190399, 132.0], [295.117493, 150.0], [313.090302, 874.0], [313.129395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 494.3655 Da; putative annotation: N/A; putative formula: C27H50N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097171_n:scan:2328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343933", "EXTRACTSCAN": "22394", "SCANS": "22394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-4901000000-4ac5d88f97d1d8690812"}, "peaks": [[59.012501, 314.0], [59.743, 178.0], [71.012398, 446.0], [77.879501, 190.0], [89.022903, 453.0], [95.749901, 190.0], [97.037399, 204.0], [113.023598, 249.0], [119.033699, 252.0], [125.096001, 727.0], [135.781998, 202.0], [148.9552, 229.0], [171.1008, 272.0], [179.055603, 429.0], [182.914902, 248.0], [187.096893, 999.0], [190.781204, 187.0], [289.661285, 218.0], [344.130188, 236.0], [345.672699, 214.0], [375.276703, 198.0], [557.51239, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 146.039 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343934", "EXTRACTSCAN": "22395", "SCANS": "22395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0910800000-4c3c0e234eef8ea2c32f"}, "peaks": [[59.014301, 11.0], [89.023399, 79.0], [101.025597, 42.0], [113.025803, 15.0], [115.043098, 45.0], [119.0336, 69.0], [131.030594, 144.0], [161.045395, 133.0], [163.043304, 533.0], [179.058197, 150.0], [205.070801, 40.0], [221.0672, 145.0], [487.154785, 999.0], [487.184906, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 82.0027 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-2-E118_IR002__111:scan:5618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343935", "EXTRACTSCAN": "22396", "SCANS": "22396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9404000000-bbf4d34dfcd5471f3d9f"}, "peaks": [[53.852901, 176.0], [59.0121, 257.0], [61.882198, 162.0], [68.325699, 177.0], [69.658997, 158.0], [71.012199, 265.0], [75.007004, 999.0], [75.850098, 197.0], [78.355202, 165.0], [83.819901, 163.0], [97.8452, 161.0], [101.022598, 219.0], [111.534302, 215.0], [129.018005, 351.0], [161.374496, 179.0], [166.971497, 198.0], [177.7173, 193.0], [199.589905, 200.0], [221.880707, 184.0], [357.104492, 978.0], [370.654602, 217.0], [379.081787, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 111.0321 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343936", "EXTRACTSCAN": "22397", "SCANS": "22397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9710000000-da387e579510a41faf3b"}, "peaks": [[54.389702, 47.0], [59.013, 169.0], [63.3363, 48.0], [71.012901, 462.0], [72.987801, 91.0], [72.992104, 999.0], [72.996399, 99.0], [73.028603, 70.0], [74.023499, 52.0], [85.028397, 133.0], [86.501999, 50.0], [87.007896, 83.0], [88.039299, 72.0], [88.419701, 53.0], [89.023201, 280.0], [94.0289, 50.0], [97.028801, 140.0], [103.919601, 50.0], [110.024101, 210.0], [113.900497, 51.0], [125.872398, 68.0], [126.055397, 217.0], [129.445496, 48.0], [133.013397, 270.0], [138.054504, 77.0], [140.070602, 108.0], [160.841599, 262.0], [168.065704, 510.0], [180.065994, 445.0], [210.844894, 62.0], [220.201797, 346.0], [247.883896, 84.0], [265.851807, 57.0], [304.067108, 158.0], [304.105408, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 120.0582 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S29_neg_1:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343937", "EXTRACTSCAN": "22398", "SCANS": "22398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-4930000000-9b3015d1186f5da544f6"}, "peaks": [[57.033699, 257.0], [58.028801, 227.0], [59.012798, 474.0], [71.012802, 130.0], [71.0494, 127.0], [72.992203, 190.0], [73.028397, 269.0], [80.9645, 135.0], [85.028603, 432.0], [90.212997, 124.0], [95.0494, 164.0], [97.028503, 183.0], [99.007896, 194.0], [99.044197, 178.0], [101.0233, 188.0], [107.049202, 134.0], [109.028603, 160.0], [109.064796, 221.0], [110.0233, 128.0], [111.044502, 320.0], [121.065201, 260.0], [123.044502, 351.0], [125.059898, 261.0], [126.940598, 120.0], [127.076797, 125.0], [135.0811, 168.0], [137.060196, 325.0], [137.096802, 143.0], [139.075607, 233.0], [147.0811, 131.0], [149.060104, 399.0], [151.039398, 144.0], [151.076096, 169.0], [153.054596, 223.0], [163.075699, 234.0], [165.054703, 162.0], [165.091797, 184.0], [167.070496, 194.0], [172.886002, 142.0], [179.071793, 139.0], [181.085205, 136.0], [182.082001, 133.0], [189.090805, 243.0], [200.881104, 145.0], [207.101196, 244.0], [209.0802, 122.0], [219.371597, 488.0], [251.096405, 120.0], [269.069702, 189.0], [269.103485, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 310.1788 Da; putative annotation: N/A; putative formula: C18H30S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D10_34:scan:1133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343938", "EXTRACTSCAN": "22399", "SCANS": "22399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9700100000-dcdb981a6644ba5f89e4"}, "peaks": [[50.721298, 99.0], [54.337002, 106.0], [55.819698, 119.0], [59.013199, 999.0], [60.118, 115.0], [61.028801, 559.0], [68.242302, 121.0], [71.0131, 294.0], [73.029099, 198.0], [85.029297, 148.0], [86.705299, 120.0], [87.125603, 113.0], [90.6334, 139.0], [97.029404, 302.0], [105.055603, 594.0], [109.029503, 701.0], [114.032097, 156.0], [115.039703, 148.0], [127.039902, 370.0], [138.119202, 120.0], [141.871002, 158.0], [145.050903, 274.0], [149.082306, 166.0], [365.181885, 271.0], [410.298187, 136.0], [453.232788, 536.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 198.0244 Da; putative annotation: N/A; putative formula: C3H10N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_43:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343939", "EXTRACTSCAN": "22400", "SCANS": "22400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hka-0203293530-86671eca99cf73f3acf6"}, "peaks": [[179.054306, 691.0], [179.056396, 376.0], [179.473694, 345.0], [341.095795, 471.0], [341.107605, 318.0], [341.107605, 433.0], [342.108887, 325.0], [383.121002, 312.0], [384.116791, 457.0], [384.122986, 315.0], [425.11319, 328.0], [425.129486, 542.0], [443.133789, 396.0], [443.140503, 369.0], [443.147186, 308.0], [503.157104, 603.0], [503.160706, 481.0], [504.151886, 430.0], [504.162598, 498.0], [545.164917, 322.0], [545.164917, 535.0], [545.168579, 501.0], [545.172302, 325.0], [545.176025, 396.0], [587.172913, 535.0], [587.176819, 389.0], [587.180603, 437.0], [587.1922, 440.0], [588.185913, 389.0], [606.188782, 616.0], [665.198181, 417.0], [665.206421, 366.0], [665.206421, 393.0], [665.218689, 999.0], [707.216125, 315.0], [707.216125, 396.0], [707.220276, 396.0], [707.224487, 403.0], [707.228821, 386.0], [708.23053, 481.0], [708.23468, 488.0], [708.238892, 349.0], [708.238892, 423.0], [750.22052, 305.0], [827.26178, 413.0], [863.233704, 342.0], [863.242981, 305.0], [863.242981, 457.0], [863.242981, 809.0], [863.247681, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 72.0201 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:3934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343940", "EXTRACTSCAN": "22401", "SCANS": "22401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ts-9110000000-4f15226bbd483131cac1"}, "peaks": [[55.809799, 145.0], [55.968601, 165.0], [59.013802, 999.0], [71.013901, 722.0], [72.992996, 197.0], [85.029701, 663.0], [89.024597, 655.0], [95.838203, 141.0], [96.960098, 723.0], [101.024498, 367.0], [119.034897, 237.0], [217.654694, 164.0], [265.110504, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 162.0529 Da; putative annotation: SORBOSE; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G1_4-:scan:8156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343941", "EXTRACTSCAN": "22402", "SCANS": "22402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9625000000-2eda0a0ed2122749e3ba"}, "peaks": [[59.013901, 999.0], [71.013901, 675.0], [73.029404, 403.0], [97.029198, 439.0], [101.024597, 733.0], [137.839203, 345.0], [179.055801, 327.0], [196.223999, 325.0], [213.934494, 315.0], [217.202194, 400.0], [309.557587, 365.0], [311.126312, 375.0], [333.616302, 352.0], [348.258789, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 902.5035 Da; putative annotation: Trigoneoside Xb; putative formula: C45H74O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1063.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343942", "EXTRACTSCAN": "22403", "SCANS": "22403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9700000001-130476b771a92701a899"}, "peaks": [[71.012398, 937.0], [72.992104, 86.0], [73.028198, 300.0], [75.007202, 418.0], [83.012703, 90.0], [85.027901, 999.0], [85.032402, 85.0], [85.518799, 78.0], [85.999397, 93.0], [87.007401, 452.0], [87.0438, 176.0], [89.023201, 213.0], [99.007301, 508.0], [101.023499, 237.0], [103.038696, 125.0], [107.048798, 669.0], [113.023003, 683.0], [115.0392, 308.0], [131.033401, 462.0], [143.034195, 345.0], [148.706299, 121.0], [151.038696, 738.0], [160.957596, 81.0], [170.884506, 78.0], [358.140594, 99.0], [417.32251, 94.0], [775.597717, 109.0], [911.50061, 944.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 162.0534 Da; putative annotation: MANNOSE; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_B_sub_1_3:scan:2455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343943", "EXTRACTSCAN": "22404", "SCANS": "22404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-1019400000-8673bd7b375228f3f96f"}, "peaks": [[78.959396, 268.0], [96.969101, 108.0], [259.024811, 441.0], [301.036285, 999.0], [331.044312, 399.0], [361.058685, 729.0], [403.064209, 110.0], [421.072998, 338.0], [421.087585, 563.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 43.5095 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_14_Top10_posneg:scan:1749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343944", "EXTRACTSCAN": "22405", "SCANS": "22405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p0-9600000000-c5022a25f8ce091d2c88"}, "peaks": [[58.029301, 91.0], [71.013, 86.0], [71.013199, 160.0], [71.013496, 232.0], [71.013802, 209.0], [71.014099, 126.0], [72.992302, 128.0], [72.992599, 212.0], [72.992897, 246.0], [72.993202, 174.0], [72.9935, 93.0], [75.007698, 157.0], [75.008003, 447.0], [75.008301, 766.0], [75.008598, 999.0], [75.008904, 777.0], [75.009201, 451.0], [75.009499, 135.0], [85.0289, 152.0], [85.029297, 238.0], [85.029701, 244.0], [85.030098, 157.0], [87.007698, 127.0], [87.008102, 318.0], [87.008499, 529.0], [87.008904, 640.0], [87.0093, 467.0], [87.009697, 257.0], [100.986702, 88.0], [100.987198, 204.0], [100.987701, 329.0], [100.988197, 354.0], [100.988701, 236.0], [100.989098, 118.0], [118.997101, 97.0], [118.997704, 194.0], [118.998299, 294.0], [118.998901, 281.0], [118.999603, 177.0], [129.018204, 142.0], [129.018906, 223.0], [129.019608, 223.0], [129.020203, 145.0], [147.029999, 95.0], [165.038101, 233.0], [165.039093, 462.0], [165.0401, 695.0], [165.041107, 657.0], [165.042099, 414.0], [165.043106, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 142.0183 Da; putative annotation: N/A; putative formula: C6H7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:2973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343945", "EXTRACTSCAN": "22406", "SCANS": "22406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4904400000-8fd747b79e9889622b85"}, "peaks": [[59.013199, 152.0], [60.434101, 42.0], [66.606697, 36.0], [71.013397, 304.0], [73.0289, 61.0], [78.958099, 40.0], [85.029297, 245.0], [88.171898, 38.0], [89.0242, 86.0], [93.034401, 91.0], [99.008698, 143.0], [101.0242, 232.0], [108.512802, 40.0], [109.029602, 50.0], [113.024399, 164.0], [119.034798, 60.0], [121.029404, 290.0], [123.009003, 92.0], [123.045303, 503.0], [125.024399, 164.0], [139.003998, 83.0], [140.508499, 42.0], [143.035507, 54.0], [155.034607, 47.0], [159.389404, 45.0], [161.045502, 131.0], [161.701401, 44.0], [169.013901, 152.0], [179.054993, 53.0], [273.123596, 40.0], [275.435791, 41.0], [309.815094, 42.0], [312.046112, 44.0], [323.098389, 999.0], [324.630707, 49.0], [423.186798, 88.0], [447.149902, 358.0], [483.124603, 62.0], [483.18869, 540.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 134.0735 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_029:scan:1562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343946", "EXTRACTSCAN": "22407", "SCANS": "22407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ads-9710000000-a98fa1ba488b764f456d"}, "peaks": [[57.0336, 835.0], [59.012699, 865.0], [72.991997, 681.0], [73.028801, 410.0], [85.028297, 685.0], [87.007401, 597.0], [90.186401, 345.0], [97.027397, 458.0], [99.008102, 428.0], [121.065399, 574.0], [135.080902, 406.0], [147.078003, 386.0], [149.058899, 347.0], [149.095505, 999.0], [151.076004, 367.0], [175.076797, 533.0], [175.107193, 532.0], [189.0896, 358.0], [219.1073, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 368.2565 Da; putative annotation: N/A; putative formula: C21H36O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:12060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343947", "EXTRACTSCAN": "22408", "SCANS": "22408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9550010000-7f22c6c70117fdcb34c5"}, "peaks": [[54.471699, 89.0], [59.013199, 227.0], [59.781799, 98.0], [60.054298, 107.0], [71.013298, 346.0], [72.992599, 177.0], [75.008202, 493.0], [80.637802, 119.0], [83.93, 113.0], [85.029099, 586.0], [91.912804, 200.0], [92.996201, 122.0], [94.290703, 117.0], [95.013802, 175.0], [95.383301, 109.0], [99.008499, 163.0], [101.924896, 110.0], [103.056602, 106.0], [112.985603, 159.0], [113.024498, 601.0], [122.741203, 120.0], [128.542404, 104.0], [131.562698, 98.0], [135.405807, 133.0], [146.884003, 106.0], [175.024994, 211.0], [183.139008, 376.0], [211.133896, 148.0], [249.0616, 537.0], [269.012695, 130.0], [275.201599, 155.0], [293.211792, 999.0], [463.088593, 128.0], [491.8367, 164.0], [543.279419, 613.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 623.3939 Da; putative annotation: N/A; putative formula: C29H53N9O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SFG-WM_n:scan:4285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343948", "EXTRACTSCAN": "22409", "SCANS": "22409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7890000000-9cf9a58af7d96331506d"}, "peaks": [[83.012802, 129.0], [87.007896, 999.0], [89.024101, 97.0], [112.040001, 90.0], [126.054703, 121.0], [138.054794, 140.0], [142.049896, 215.0], [143.033493, 94.0], [154.049698, 174.0], [168.065308, 119.0], [170.044998, 108.0], [174.115997, 85.0], [174.482803, 85.0], [175.848404, 89.0], [216.378403, 151.0], [216.398193, 130.0], [227.683701, 79.0], [253.389404, 84.0], [290.087585, 983.0], [342.870789, 90.0], [665.016113, 113.0], [719.718384, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 272.1055 Da; putative annotation: N/A; putative formula: C9H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343949", "EXTRACTSCAN": "22410", "SCANS": "22410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y1-7973000000-181c3fc8114fb8878250"}, "peaks": [[57.0336, 260.0], [59.012901, 613.0], [71.012802, 257.0], [72.992203, 763.0], [73.028397, 747.0], [83.012901, 244.0], [85.028503, 325.0], [87.007797, 437.0], [95.049103, 358.0], [97.028702, 520.0], [99.044197, 293.0], [101.0233, 261.0], [109.028297, 264.0], [111.007401, 281.0], [111.044701, 294.0], [113.023598, 434.0], [116.927498, 348.0], [121.064903, 235.0], [123.044296, 343.0], [125.024002, 267.0], [137.059692, 253.0], [147.081299, 276.0], [149.060196, 340.0], [151.039093, 311.0], [153.054398, 245.0], [159.081894, 237.0], [161.059601, 246.0], [163.075806, 236.0], [165.055603, 239.0], [173.097504, 240.0], [187.076706, 335.0], [201.091705, 235.0], [213.093506, 255.0], [215.107895, 329.0], [219.0298, 999.0], [219.056396, 335.0], [227.107498, 262.0], [243.104904, 293.0], [255.141205, 248.0], [257.11969, 236.0], [269.118408, 368.0], [271.098999, 325.0], [283.13269, 360.0], [285.113312, 337.0], [301.145691, 340.0], [303.125214, 320.0], [303.159698, 327.0], [345.134308, 418.0], [389.125214, 535.0], [421.148407, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 70.0051 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:3113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343950", "EXTRACTSCAN": "22411", "SCANS": "22411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-7930000000-12b56e1fdced1048e0b7"}, "peaks": [[59.012901, 90.0], [66.438904, 59.0], [71.012901, 274.0], [72.991798, 66.0], [85.028603, 89.0], [87.007698, 999.0], [89.023201, 190.0], [102.205803, 59.0], [104.1353, 48.0], [113.023499, 991.0], [115.038696, 64.0], [115.481796, 44.0], [129.018402, 86.0], [139.039795, 95.0], [143.0345, 282.0], [153.989899, 49.0], [157.049805, 133.0], [161.044998, 262.0], [199.060593, 65.0], [201.039902, 103.0], [247.082794, 681.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 848.247 Da; putative annotation: N/A; putative formula: C35H44N8O13S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "997.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343951", "EXTRACTSCAN": "22412", "SCANS": "22412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01y9-3930000001-cfea445a3962102f7952"}, "peaks": [[71.013, 400.0], [85.028503, 426.0], [89.023598, 321.0], [101.023399, 333.0], [113.023102, 999.0], [119.201698, 288.0], [128.034103, 770.0], [131.034393, 309.0], [205.168701, 393.0], [235.044998, 419.0], [274.828796, 339.0], [929.802917, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 86.0366 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343952", "EXTRACTSCAN": "22413", "SCANS": "22413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-9810000000-5d901b743f0a74838202"}, "peaks": [[59.012901, 514.0], [61.987202, 161.0], [71.012802, 591.0], [73.9272, 118.0], [80.2883, 127.0], [85.028297, 373.0], [87.007698, 601.0], [89.0233, 346.0], [90.794502, 141.0], [90.932503, 343.0], [93.446198, 157.0], [95.858101, 116.0], [101.023598, 161.0], [103.002701, 318.0], [113.0233, 496.0], [115.1959, 120.0], [129.018204, 177.0], [147.029007, 999.0], [162.893097, 678.0], [188.970703, 197.0], [190.963501, 176.0], [235.041504, 142.0], [235.081406, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1034.542 Da; putative annotation: N/A; putative formula: C63H70N8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1213.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E10_RE10_01_8496:scan:451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343953", "EXTRACTSCAN": "22414", "SCANS": "22414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-5940000100-864d4f08a08a8e5a6a86"}, "peaks": [[71.014, 72.0], [83.018997, 54.0], [85.028702, 53.0], [89.027603, 402.0], [95.011597, 88.0], [97.029404, 53.0], [99.045097, 850.0], [101.024902, 228.0], [111.009201, 56.0], [113.025902, 426.0], [119.034302, 372.0], [131.035904, 91.0], [139.003296, 133.0], [149.0466, 100.0], [150.049301, 61.0], [161.046204, 303.0], [165.037201, 67.0], [166.992493, 45.0], [168.993698, 65.0], [179.055405, 809.0], [186.998795, 52.0], [187.950806, 50.0], [207.003098, 85.0], [227.054398, 148.0], [230.991196, 98.0], [271.051788, 101.0], [290.979095, 62.0], [303.194794, 63.0], [327.113708, 40.0], [350.265991, 47.0], [417.750793, 66.0], [419.284607, 70.0], [425.889496, 60.0], [459.660004, 37.0], [518.366089, 37.0], [524.232117, 46.0], [577.366821, 61.0], [611.399109, 49.0], [707.420105, 156.0], [708.433472, 94.0], [709.406189, 61.0], [783.356323, 45.0], [857.474121, 95.0], [872.172913, 38.0], [889.458801, 68.0], [913.457214, 83.0], [1019.549622, 135.0], [1020.527405, 57.0], [1082.525269, 59.0], [1213.570923, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 48.0517 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B10_Apple_Apple1:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343954", "EXTRACTSCAN": "22415", "SCANS": "22415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ra0-9301000000-91a12d709ece66960f91"}, "peaks": [[55.959499, 237.0], [59.013, 999.0], [60.986301, 483.0], [61.987301, 437.0], [65.064697, 248.0], [68.357803, 236.0], [71.013397, 610.0], [72.992302, 278.0], [78.959, 399.0], [83.049896, 587.0], [85.028702, 337.0], [88.933197, 253.0], [89.024002, 590.0], [97.253502, 235.0], [99.045502, 347.0], [101.024101, 328.0], [108.021202, 353.0], [112.985603, 330.0], [121.030296, 273.0], [151.040604, 380.0], [152.011902, 554.0], [198.872192, 288.0], [329.137512, 507.0], [371.282501, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 922.5303 Da; putative annotation: N/A; putative formula: C50H74N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1071.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:28:scan:4015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343955", "EXTRACTSCAN": "22416", "SCANS": "22416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9500000001-39114b4093ed6b419cc4"}, "peaks": [[70.268799, 105.0], [71.014198, 999.0], [72.993599, 111.0], [75.009003, 223.0], [85.030197, 562.0], [87.009201, 221.0], [89.025101, 231.0], [99.009804, 451.0], [101.008797, 98.0], [101.025497, 465.0], [113.0261, 687.0], [131.035507, 362.0], [143.035202, 138.0], [230.524399, 109.0], [235.828598, 101.0], [255.624802, 112.0], [355.962097, 104.0], [429.088104, 112.0], [577.152222, 138.0], [638.582214, 122.0], [832.403198, 118.0], [941.510681, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 262.1206 Da; putative annotation: N/A; putative formula: C15H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343956", "EXTRACTSCAN": "22417", "SCANS": "22417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8910100000-d751bec65ab61e564393"}, "peaks": [[57.033501, 259.0], [59.012798, 754.0], [71.012802, 495.0], [72.992104, 879.0], [73.028397, 999.0], [75.007698, 547.0], [81.033699, 213.0], [85.028503, 550.0], [87.007797, 925.0], [87.0439, 324.0], [95.049202, 340.0], [97.028603, 410.0], [97.064598, 194.0], [99.007698, 315.0], [99.044197, 244.0], [101.023598, 364.0], [109.028397, 284.0], [109.064796, 259.0], [111.0438, 240.0], [113.023598, 340.0], [115.038902, 277.0], [121.064903, 313.0], [123.043999, 473.0], [125.023201, 263.0], [125.0597, 436.0], [127.039803, 205.0], [135.043594, 273.0], [137.060104, 255.0], [139.039505, 359.0], [141.054794, 328.0], [143.034607, 225.0], [149.059799, 400.0], [151.038803, 196.0], [151.075302, 382.0], [163.075607, 329.0], [165.054794, 278.0], [165.092102, 202.0], [167.070908, 234.0], [177.090103, 246.0], [179.071106, 248.0], [181.0867, 218.0], [215.107697, 221.0], [225.818893, 264.0], [233.1185, 216.0], [261.112091, 223.0], [263.128906, 227.0], [279.11969, 194.0], [397.188599, 423.0], [443.145111, 747.0], [443.205811, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Naphthoresorcinol (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_85LM_GW-11047-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run18:scan:1887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343957", "EXTRACTSCAN": "22418", "SCANS": "22418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930000000-2af75601139151d06824"}, "peaks": [[131.0504, 14.0], [146.037399, 20.0], [147.909698, 11.0], [147.9189, 17.0], [158.037506, 14.0], [159.045197, 402.0], [173.060699, 20.0], [174.068497, 19.0], [175.076508, 999.0], [175.085098, 23.0], [175.090103, 16.0], [187.0401, 42.0], [191.071396, 14.0], [202.078796, 172.0], [202.095901, 40.0], [202.100494, 23.0], [202.107697, 17.0], [219.066299, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 84.0578 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-03:scan:377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343958", "EXTRACTSCAN": "22419", "SCANS": "22419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gba-6920000000-94aa84e94e11fe730f4d"}, "peaks": [[57.033798, 81.0], [59.013199, 134.0], [71.013199, 40.0], [71.024498, 39.0], [71.049698, 99.0], [72.992599, 56.0], [73.028999, 89.0], [78.958603, 175.0], [83.049698, 57.0], [85.029099, 80.0], [87.008499, 103.0], [87.044899, 502.0], [88.0401, 106.0], [96.960098, 129.0], [96.969498, 500.0], [97.029297, 73.0], [97.065697, 143.0], [99.044899, 80.0], [100.0765, 71.0], [101.0243, 991.0], [101.0606, 39.0], [102.027603, 46.0], [111.081497, 79.0], [113.060699, 72.0], [115.0401, 999.0], [115.044197, 43.0], [116.043701, 91.0], [116.071701, 32.0], [123.044998, 32.0], [126.055901, 85.0], [127.076599, 46.0], [129.055893, 100.0], [130.087296, 50.0], [131.016998, 60.0], [137.024597, 101.0], [137.097198, 97.0], [138.056, 59.0], [144.066498, 80.0], [155.017197, 79.0], [155.071304, 58.0], [172.098007, 58.0], [173.118195, 50.0], [174.059402, 71.0], [198.918503, 51.0], [199.097595, 110.0], [201.113205, 85.0], [216.087601, 32.0], [217.0177, 47.0], [217.071701, 58.0], [217.1082, 723.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 159.9427 Da; putative annotation: N/A; putative formula: HO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343959", "EXTRACTSCAN": "22420", "SCANS": "22420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1920000000-3731de2e8765857cc549"}, "peaks": [[59.013199, 31.0], [71.013496, 26.0], [73.029099, 48.0], [85.029198, 17.0], [87.008598, 32.0], [89.0242, 43.0], [93.034401, 173.0], [94.038002, 15.0], [96.959999, 50.0], [96.969398, 23.0], [99.045197, 17.0], [101.0242, 16.0], [111.045097, 124.0], [119.050301, 66.0], [129.019394, 16.0], [135.045395, 41.0], [137.024307, 244.0], [138.027802, 21.0], [145.029495, 34.0], [147.044998, 136.0], [155.034897, 69.0], [156.0383, 17.0], [163.039993, 230.0], [164.043396, 25.0], [165.019104, 142.0], [171.030106, 60.0], [173.024597, 36.0], [173.045303, 372.0], [174.049103, 37.0], [175.040298, 146.0], [175.050095, 31.0], [176.011597, 23.0], [176.043396, 16.0], [177.055801, 79.0], [191.034897, 999.0], [192.038101, 150.0], [203.0354, 41.0], [209.009094, 121.0], [209.045898, 42.0], [210.013397, 17.0], [217.014206, 18.0], [219.030197, 59.0], [221.044998, 95.0], [230.904602, 15.0], [235.024506, 397.0], [236.028702, 49.0], [245.008804, 20.0], [247.025101, 35.0], [261.0047, 18.0], [263.019806, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-oxindole-3-acetic acid CollisionEnergy:102040 (delta mass: 307.079 Da; putative annotation: N/A; putative formula: C10H5N13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_D:scan:1433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343960", "EXTRACTSCAN": "22421", "SCANS": "22421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-60afddd4bafcea509d8c"}, "peaks": [[59.012299, 19.0], [72.007599, 78.0], [95.023697, 15.0], [118.065002, 21.0], [119.015701, 26.0], [128.049393, 58.0], [131.036606, 28.0], [144.044403, 187.0], [146.059998, 410.0], [147.063507, 19.0], [172.039307, 85.0], [175.042603, 57.0], [190.050293, 999.0], [191.054001, 46.0], [207.076996, 82.0], [253.020706, 412.0], [254.022507, 34.0], [271.031189, 121.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 149.8087 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.854000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A5M_Neg_MS2_rep1:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343961", "EXTRACTSCAN": "22422", "SCANS": "22422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9512000000-0d09f77336a02aba7d8b"}, "peaks": [[59.013401, 999.0], [69.034203, 123.0], [71.013298, 634.0], [72.9925, 266.0], [73.0289, 347.0], [75.008102, 402.0], [78.958504, 588.0], [79.956703, 151.0], [80.9645, 974.0], [83.013199, 314.0], [83.049599, 128.0], [85.028801, 510.0], [87.008003, 938.0], [88.011398, 175.0], [89.023697, 416.0], [96.959297, 288.0], [96.968697, 303.0], [97.028503, 175.0], [99.044296, 234.0], [100.039497, 285.0], [101.023499, 361.0], [103.0028, 417.0], [104.938301, 176.0], [109.028801, 179.0], [111.008003, 280.0], [111.044296, 197.0], [113.023598, 576.0], [115.0392, 173.0], [127.039398, 208.0], [129.0186, 327.0], [130.050293, 414.0], [131.034393, 126.0], [135.030502, 172.0], [143.034302, 222.0], [164.071396, 127.0], [164.894806, 268.0], [178.271194, 162.0], [180.065796, 130.0], [205.097198, 240.0], [223.107803, 146.0], [249.0867, 151.0], [265.091309, 341.0], [267.006805, 141.0], [267.097107, 407.0], [267.133698, 152.0], [310.089508, 182.0], [310.952301, 189.0], [311.042511, 904.0], [311.096008, 791.0], [311.124115, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 88.9904 Da; putative annotation: N/A; putative formula: C2H3NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_68:scan:1203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343962", "EXTRACTSCAN": "22423", "SCANS": "22423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009000000-8804e1938269ccb57351"}, "peaks": [[233.497604, 99.0], [342.105988, 432.0], [342.105988, 783.0], [342.108887, 336.0], [342.111786, 459.0], [342.111786, 634.0], [343.111694, 999.0], [343.114685, 567.0], [345.195587, 558.0], [359.070496, 44.0], [372.050201, 333.0], [386.099701, 289.0], [386.102905, 351.0], [414.100006, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ascochlorin (delta mass: 88.048 Da; putative annotation: N/A; putative formula: H4N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_GE4_01_3043:scan:559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343963", "EXTRACTSCAN": "22424", "SCANS": "22424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0021900000-2731121b383307d8ab7e"}, "peaks": [[208.995102, 151.0], [228.070908, 106.0], [377.200714, 151.0], [402.840393, 91.0], [403.163208, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 46.0024 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085352:std_mix_all_off_neg_3:scan:1486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343964", "EXTRACTSCAN": "22425", "SCANS": "22425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0619000000-e79b6b39bd7523f1e232"}, "peaks": [[83.023804, 12.0], [84.007599, 13.0], [84.044098, 16.0], [99.0186, 56.0], [111.018898, 43.0], [113.034401, 254.0], [125.0345, 74.0], [151.050201, 13.0], [167.069199, 18.0], [168.076996, 297.0], [174.954895, 20.0], [180.077103, 43.0], [200.067093, 15.0], [208.108597, 14.0], [223.120499, 19.0], [241.130295, 41.0], [283.141113, 54.0], [301.151306, 60.0], [343.162598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 120.023 Da; putative annotation: N/A; putative formula: C6H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D115_NEG:scan:4305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343965", "EXTRACTSCAN": "22426", "SCANS": "22426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2900000000-b48f2ba5dcf05c248f5a"}, "peaks": [[51.560398, 129.0], [56.650101, 106.0], [65.830498, 112.0], [66.692802, 131.0], [86.326897, 119.0], [90.576698, 118.0], [105.718803, 120.0], [107.585403, 135.0], [111.0485, 123.0], [134.071106, 180.0], [139.050705, 121.0], [147.048706, 132.0], [150.717804, 116.0], [152.081696, 505.0], [162.048492, 121.0], [179.018494, 128.0], [196.071503, 999.0], [256.234497, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 83.9556 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:12684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343966", "EXTRACTSCAN": "22427", "SCANS": "22427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-36f954e430ecc619346d"}, "peaks": [[59.014198, 393.0], [72.9935, 330.0], [101.024597, 192.0], [104.786499, 141.0], [113.024803, 388.0], [167.952805, 174.0], [193.035904, 999.0], [268.003998, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 83.0362 Da; putative annotation: N/A; putative formula: C4H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:3365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343967", "EXTRACTSCAN": "22428", "SCANS": "22428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01z9-3930000000-b5507e354814deacdde1"}, "peaks": [[59.013599, 575.0], [73.029602, 305.0], [74.024498, 61.0], [82.028702, 258.0], [84.052597, 458.0], [86.024399, 265.0], [104.035698, 73.0], [112.0373, 302.0], [124.044998, 397.0], [126.057999, 160.0], [128.037506, 323.0], [129.020905, 405.0], [142.052795, 255.0], [144.026093, 86.0], [154.049301, 708.0], [162.078903, 999.0], [172.059692, 421.0], [189.989807, 295.0], [197.905304, 201.0], [215.968796, 524.0], [215.980392, 315.0], [234.097504, 982.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 544.276 Da; putative annotation: N/A; putative formula: C33H40N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343968", "EXTRACTSCAN": "22429", "SCANS": "22429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2911080200-28aeaa27eeba99d241e0"}, "peaks": [[71.011803, 96.0], [71.012398, 128.0], [71.013, 118.0], [72.991203, 148.0], [72.991798, 179.0], [72.992401, 126.0], [85.027901, 105.0], [85.028603, 100.0], [101.022003, 143.0], [101.023003, 216.0], [101.023903, 192.0], [101.024902, 113.0], [103.0019, 171.0], [103.002899, 163.0], [113.021698, 111.0], [113.022903, 177.0], [113.024002, 180.0], [113.0252, 115.0], [163.023697, 92.0], [193.029297, 253.0], [193.031799, 444.0], [193.034393, 597.0], [193.036896, 488.0], [193.039505, 287.0], [193.042007, 102.0], [199.106293, 111.0], [199.108902, 126.0], [199.111603, 102.0], [217.116806, 134.0], [217.119797, 178.0], [217.122803, 98.0], [293.131897, 97.0], [293.136597, 156.0], [375.144196, 91.0], [393.141693, 134.0], [393.149109, 201.0], [393.156494, 181.0], [393.16391, 110.0], [593.22821, 180.0], [593.241882, 494.0], [593.255615, 833.0], [593.269287, 999.0], [593.28302, 722.0], [593.296692, 396.0], [593.310425, 120.0], [737.273071, 171.0], [737.292114, 295.0], [737.311096, 356.0], [737.330078, 260.0], [737.349121, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[(2Z)-3,7-Dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-(2-phenylethyl)benzoic acid (delta mass: 10.1178 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_50_tech1-neg:scan:1188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343969", "EXTRACTSCAN": "22430", "SCANS": "22430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009200000-41039931e556f4b1cc44"}, "peaks": [[276.374908, 28.0], [277.778412, 35.0], [314.418396, 10.0], [343.368988, 36.0], [358.394287, 13.0], [359.280396, 56.0], [360.164398, 18.0], [361.20929, 26.0], [367.293091, 25.0], [368.382294, 14.0], [371.29129, 15.0], [374.253113, 13.0], [375.187988, 999.0], [376.276489, 22.0], [381.302612, 26.0], [382.16861, 12.0], [385.338715, 64.0], [386.273285, 18.0], [387.385803, 20.0], [389.621094, 23.0], [390.384003, 30.0], [402.295593, 126.0], [403.299805, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 87.907 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A4_693:scan:938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343970", "EXTRACTSCAN": "22431", "SCANS": "22431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-28c8c85cf44ececcb0ff"}, "peaks": [[52.882401, 37.0], [54.4118, 45.0], [59.0131, 999.0], [62.523399, 40.0], [71.009697, 83.0], [71.013298, 803.0], [72.992699, 42.0], [84.990097, 252.0], [85.029099, 72.0], [89.024101, 624.0], [94.621201, 40.0], [96.958, 184.0], [101.0243, 94.0], [135.072098, 46.0], [144.871597, 306.0], [156.943604, 239.0], [158.938599, 678.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 150.0318 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_H2:scan:1187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343971", "EXTRACTSCAN": "22432", "SCANS": "22432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-5971000000-e16bbd151db46d658087"}, "peaks": [[50.702999, 77.0], [54.039101, 78.0], [62.9403, 85.0], [67.522102, 113.0], [71.734299, 85.0], [78.147102, 79.0], [79.560799, 87.0], [83.050003, 135.0], [85.170403, 93.0], [86.171097, 111.0], [88.544502, 110.0], [92.637703, 90.0], [134.2659, 96.0], [136.6716, 99.0], [139.107605, 107.0], [140.722, 100.0], [166.026794, 118.0], [167.034897, 756.0], [181.050598, 198.0], [189.091705, 143.0], [189.229401, 99.0], [209.045807, 999.0], [239.056107, 152.0], [269.066895, 349.0], [352.682709, 108.0], [387.003296, 109.0], [585.202026, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 116.0487 Da; putative annotation: N/A; putative formula: C6H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I46:scan:714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343972", "EXTRACTSCAN": "22433", "SCANS": "22433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-8884ca85fc76f83faa12"}, "peaks": [[61.988499, 30.0], [68.9972, 21.0], [71.049599, 11.0], [107.041, 26.0], [108.044502, 42.0], [112.039597, 27.0], [115.039597, 999.0], [121.0522, 97.0], [122.059998, 257.0], [135.033203, 55.0], [138.054703, 66.0], [150.055496, 767.0], [166.051102, 186.0], [168.067001, 449.0], [212.100006, 46.0], [284.132996, 32.0], [284.263214, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 114.068 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060057:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343973", "EXTRACTSCAN": "22434", "SCANS": "22434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0900000000-e46e6a3ba0518fbb8eaf"}, "peaks": [[109.040703, 84.0], [127.051201, 682.0], [128.035202, 73.0], [131.477097, 11.0], [131.4935, 11.0], [131.498993, 10.0], [131.517303, 12.0], [145.0616, 999.0], [197.129105, 28.0], [215.139603, 42.0], [241.118896, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-4-methylquinolin-2-ol (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:52_b1t4_double_KO:scan:1427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343974", "EXTRACTSCAN": "22435", "SCANS": "22435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-11e4473f0257e8d798e4"}, "peaks": [[131.060501, 17.0], [145.076401, 19.0], [146.081802, 32.0], [173.071396, 999.0], [217.061707, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 184.0684 Da; putative annotation: N/A; putative formula: C8H14N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin2:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343975", "EXTRACTSCAN": "22436", "SCANS": "22436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0958140000-647f5c49c35c4d82fd23"}, "peaks": [[108.020699, 78.0], [109.028297, 74.0], [115.919899, 69.0], [123.044098, 185.0], [134.036896, 67.0], [146.036407, 147.0], [149.059906, 173.0], [150.031906, 80.0], [151.0392, 168.0], [160.8414, 74.0], [161.060394, 193.0], [162.838394, 114.0], [164.046799, 131.0], [165.054993, 119.0], [167.034393, 82.0], [167.070801, 88.0], [179.071396, 263.0], [181.0867, 70.0], [191.070496, 67.0], [209.081894, 75.0], [229.050598, 95.0], [243.064697, 89.0], [257.081696, 96.0], [259.060211, 101.0], [283.098785, 185.0], [285.076904, 133.0], [285.112701, 133.0], [286.08551, 91.0], [288.067291, 67.0], [297.115509, 158.0], [299.092987, 116.0], [300.100586, 108.0], [303.087585, 220.0], [303.122498, 81.0], [313.070404, 67.0], [313.107513, 91.0], [315.088501, 104.0], [315.123993, 307.0], [317.140198, 136.0], [327.087891, 67.0], [327.125397, 119.0], [329.101593, 92.0], [329.1409, 89.0], [341.100403, 257.0], [344.088104, 98.0], [345.096191, 68.0], [347.150513, 102.0], [481.186005, 172.0], [495.155792, 270.0], [525.174316, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 402.1683 Da; putative annotation: N/A; putative formula: C25H27N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:1005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343976", "EXTRACTSCAN": "22437", "SCANS": "22437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6900000000-d3cc6ce1bfd95b9d2784"}, "peaks": [[50.564999, 332.0], [51.4529, 278.0], [53.625099, 298.0], [59.012199, 999.0], [67.437798, 365.0], [82.682999, 348.0], [83.294601, 377.0], [89.023003, 602.0], [97.109802, 354.0], [100.9842, 404.0], [101.022797, 791.0], [111.723, 365.0], [113.022797, 450.0], [115.490898, 387.0], [119.034103, 335.0], [144.717407, 376.0], [152.000107, 402.0], [157.086105, 884.0], [159.0056, 425.0], [161.044403, 418.0], [199.097107, 625.0], [204.429001, 401.0], [309.877991, 476.0], [419.16629, 449.0], [560.051086, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 703.6478 Da; putative annotation: N/A; putative formula: C45H85NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "882.704000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:486_SPC-WM_n:scan:7116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343977", "EXTRACTSCAN": "22438", "SCANS": "22438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4902001000-a3f61bedbe3dba9e9acb"}, "peaks": [[89.023697, 999.0], [90.485901, 158.0], [93.134804, 184.0], [101.023598, 948.0], [113.023499, 441.0], [119.033798, 221.0], [133.4534, 159.0], [143.033096, 181.0], [144.522293, 162.0], [148.433594, 167.0], [161.044403, 201.0], [207.057999, 150.0], [305.045685, 408.0], [384.534698, 168.0], [674.638123, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R)-8-Ethyl-7-hydroxy-5-methoxy-2-methyl-2,3-dihydrochromen-4-one (delta mass: 15.0221 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_56_78_EMR_04_N-11_PW_Ascentis_neg-EMR_04_N-11_PW:scan:258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343978", "EXTRACTSCAN": "22439", "SCANS": "22439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g3-0090000000-f6444130ad353fbeaae1"}, "peaks": [[137.019806, 40.0], [159.042603, 44.0], [192.081406, 96.0], [204.049103, 197.0], [205.046906, 569.0], [205.064606, 148.0], [220.071701, 999.0], [235.095596, 980.0], [240.450897, 107.0], [240.686905, 80.0], [240.892197, 268.0], [241.346893, 107.0], [241.516495, 134.0], [243.179993, 54.0], [243.310394, 108.0], [243.344299, 54.0], [243.530594, 162.0], [245.344498, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Gly (delta mass: 17.9652 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_59_EMR_04_43_KA_Hilic_neg-EMR_04_43_KA:scan:1109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343979", "EXTRACTSCAN": "22440", "SCANS": "22440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-22c9440cbb5d5f96e6f9"}, "peaks": [[58.028198, 24.0], [82.029701, 67.0], [85.041901, 19.0], [111.0588, 22.0], [112.024399, 22.0], [113.002502, 11.0], [113.036903, 101.0], [113.071999, 56.0], [141.067307, 492.0], [148.991394, 52.0], [167.863297, 82.0], [185.056198, 999.0], [202.835999, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 115.027 Da; putative annotation: N/A; putative formula: C4H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:2829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343980", "EXTRACTSCAN": "22441", "SCANS": "22441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-9620000000-26806e645b238c77ef23"}, "peaks": [[58.005402, 124.0], [58.005699, 139.0], [59.013199, 168.0], [59.0135, 212.0], [59.013699, 159.0], [71.012802, 159.0], [71.0131, 423.0], [71.013298, 720.0], [71.013603, 941.0], [71.013901, 735.0], [71.014198, 425.0], [71.014503, 120.0], [72.992203, 134.0], [72.9925, 272.0], [72.992798, 419.0], [72.993103, 424.0], [72.993401, 271.0], [72.993698, 126.0], [75.0084, 120.0], [75.008698, 135.0], [84.045303, 106.0], [85.029099, 172.0], [85.029404, 254.0], [85.0298, 232.0], [85.030197, 142.0], [87.008499, 103.0], [87.008904, 105.0], [89.0242, 110.0], [89.024597, 127.0], [96.9599, 106.0], [102.985703, 107.0], [102.986198, 103.0], [114.023399, 158.0], [114.024002, 263.0], [114.024597, 312.0], [114.0252, 225.0], [114.025703, 123.0], [115.018997, 109.0], [115.019501, 346.0], [115.020103, 672.0], [115.020699, 999.0], [115.021301, 930.0], [115.021896, 575.0], [115.022499, 248.0], [214.911194, 245.0], [214.912704, 449.0], [214.9142, 631.0], [214.915695, 545.0], [214.917206, 330.0], [214.918701, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 138.0556 Da; putative annotation: N/A; putative formula: C5H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:3599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343981", "EXTRACTSCAN": "22442", "SCANS": "22442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-4018c341fe9744cf02a2"}, "peaks": [[58.005299, 99.0], [58.0056, 135.0], [58.005798, 113.0], [58.006001, 67.0], [59.012901, 107.0], [59.0131, 198.0], [59.013401, 285.0], [59.013599, 253.0], [59.013802, 154.0], [59.014, 63.0], [71.012703, 99.0], [71.012901, 338.0], [71.013199, 666.0], [71.013496, 999.0], [71.013802, 945.0], [71.014099, 596.0], [71.014397, 272.0], [71.014603, 76.0], [72.992401, 115.0], [72.992699, 192.0], [72.992996, 228.0], [72.993301, 164.0], [72.993599, 90.0], [73.029404, 63.0], [83.013496, 67.0], [83.013901, 83.0], [83.014297, 62.0], [85.0289, 115.0], [85.029297, 187.0], [85.029701, 206.0], [85.029999, 141.0], [85.030403, 75.0], [89.023697, 69.0], [89.024002, 129.0], [89.024399, 184.0], [89.024803, 159.0], [89.0252, 97.0], [101.023399, 92.0], [101.023903, 180.0], [101.0243, 267.0], [101.024803, 247.0], [101.025299, 155.0], [101.025803, 70.0], [126.903503, 77.0], [126.904198, 155.0], [126.9049, 235.0], [126.905602, 222.0], [126.906197, 141.0], [126.906898, 66.0], [226.802307, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 612.2636 Da; putative annotation: N/A; putative formula: C29H45N2O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CCP:scan:1463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343982", "EXTRACTSCAN": "22443", "SCANS": "22443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kk9-8921000000-3921112fbd16286bc1b5"}, "peaks": [[59.012798, 924.0], [71.013, 999.0], [79.0177, 576.0], [83.013, 609.0], [89.318001, 377.0], [97.027901, 338.0], [101.023598, 451.0], [112.537201, 342.0], [113.0233, 506.0], [115.038902, 735.0], [125.023903, 526.0], [148.615601, 343.0], [161.044098, 416.0], [167.826202, 313.0], [175.060104, 398.0], [260.161102, 327.0], [283.053009, 327.0], [295.636414, 345.0], [303.174713, 533.0], [677.373108, 406.0], [778.412292, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norphenylephrine (delta mass: 25.4283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S071:scan:13555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343983", "EXTRACTSCAN": "22444", "SCANS": "22444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0900000000-213c5dd7e7d4ecb96617"}, "peaks": [[122.034897, 786.0], [123.023903, 577.0], [134.061203, 452.0], [164.0327, 666.0], [165.044403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 24.8937 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N4_neg_1:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343984", "EXTRACTSCAN": "22445", "SCANS": "22445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0910000000-4842c15c7b97c27c3b8d"}, "peaks": [[67.097801, 31.0], [83.591904, 30.0], [109.414398, 28.0], [122.969299, 36.0], [123.044502, 38.0], [123.721802, 32.0], [132.980301, 64.0], [138.964203, 482.0], [154.958694, 194.0], [159.011398, 31.0], [161.081604, 45.0], [166.959793, 125.0], [167.069901, 42.0], [182.9543, 999.0], [186.055496, 317.0], [210.949097, 179.0], [225.000702, 48.0], [228.960007, 178.0], [229.063904, 57.0], [229.106796, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 383.1449 Da; putative annotation: N/A; putative formula: C16H25N5O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343985", "EXTRACTSCAN": "22446", "SCANS": "22446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-8910000000-cd00bd04fe64e72e395a"}, "peaks": [[52.526501, 43.0], [59.013699, 410.0], [61.626598, 48.0], [71.013901, 226.0], [72.993202, 71.0], [75.008698, 81.0], [77.528, 43.0], [78.959198, 62.0], [81.665604, 49.0], [85.0298, 436.0], [89.024902, 241.0], [94.163101, 47.0], [96.316399, 53.0], [102.700401, 49.0], [107.363998, 53.0], [111.634697, 48.0], [131.035706, 77.0], [158.006195, 53.0], [161.046906, 326.0], [171.755707, 49.0], [172.873306, 49.0], [179.041595, 84.0], [179.056793, 999.0], [180.061493, 50.0], [200.312302, 47.0], [217.425003, 50.0], [266.068909, 66.0], [267.061188, 61.0], [383.119293, 74.0], [517.1604, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 149.1997 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:13418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343986", "EXTRACTSCAN": "22447", "SCANS": "22447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-2298000000-334cbbac6d387ef28007"}, "peaks": [[57.0387, 34.0], [74.027802, 611.0], [74.049599, 39.0], [84.0466, 82.0], [130.041107, 282.0], [158.038605, 212.0], [158.049805, 85.0], [184.037704, 91.0], [212.034393, 442.0], [213.043106, 785.0], [214.049805, 132.0], [227.028397, 135.0], [240.036194, 139.0], [241.039001, 279.0], [259.213196, 72.0], [284.177307, 76.0], [287.195007, 267.0], [288.210114, 153.0], [317.215302, 500.0], [318.247711, 999.0], [319.085693, 80.0], [319.240692, 40.0], [344.230591, 125.0], [362.231903, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 165.083 Da; putative annotation: N/A; putative formula: C8H12N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:7164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343987", "EXTRACTSCAN": "22448", "SCANS": "22448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7i-0962000000-50e99eb38f7d4d9e4d5e"}, "peaks": [[116.067902, 223.0], [125.871101, 310.0], [129.107697, 314.0], [181.074493, 863.0], [209.075195, 999.0], [226.101501, 208.0], [338.213501, 127.0], [374.1633, 267.0], [374.202911, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 134.0734 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:2503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343988", "EXTRACTSCAN": "22449", "SCANS": "22449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0296-3932000000-7c3820fffb81562e85f4"}, "peaks": [[55.018002, 67.0], [59.012901, 102.0], [73.028603, 520.0], [78.958199, 138.0], [79.956398, 117.0], [80.964203, 66.0], [85.028801, 87.0], [85.0653, 61.0], [87.007797, 103.0], [87.044502, 95.0], [96.968803, 65.0], [99.043999, 102.0], [107.048897, 95.0], [109.065102, 101.0], [111.007599, 86.0], [121.065498, 66.0], [125.058998, 62.0], [133.065308, 262.0], [135.080994, 196.0], [137.060303, 157.0], [139.075806, 81.0], [149.096603, 211.0], [161.060303, 385.0], [161.096603, 87.0], [163.076294, 78.0], [163.112503, 62.0], [165.054596, 73.0], [165.0914, 418.0], [165.126801, 69.0], [167.107193, 62.0], [175.112701, 89.0], [177.0923, 127.0], [178.062698, 167.0], [179.071503, 112.0], [193.0867, 999.0], [193.122696, 244.0], [205.086502, 120.0], [207.139099, 73.0], [209.117798, 102.0], [218.736496, 208.0], [218.763397, 320.0], [219.103302, 85.0], [225.113998, 113.0], [237.112198, 285.0], [269.139587, 174.0], [281.103302, 175.0], [303.146393, 107.0], [313.094604, 100.0], [313.129303, 627.0], [313.167786, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 88.0224 Da; putative annotation: N/A; putative formula: CH4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12850_NEG:scan:2515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343989", "EXTRACTSCAN": "22450", "SCANS": "22450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-6291000000-8cb240713c78fa0703e1"}, "peaks": [[85.029198, 50.0], [87.0084, 766.0], [90.158699, 26.0], [91.092201, 23.0], [101.024597, 28.0], [109.418404, 22.0], [113.024803, 111.0], [125.0243, 32.0], [127.039902, 35.0], [143.034805, 61.0], [146.9384, 48.0], [150.502197, 24.0], [173.045807, 43.0], [230.988907, 33.0], [231.050507, 259.0], [249.0616, 999.0], [305.324493, 37.0], [327.1185, 27.0], [365.014496, 28.0], [395.118713, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 304.0429 Da; putative annotation: N/A; putative formula: C11H12O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343990", "EXTRACTSCAN": "22451", "SCANS": "22451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-7901100000-5ef90780388a3c5977d5"}, "peaks": [[57.033699, 231.0], [59.0131, 374.0], [65.038803, 135.0], [70.000298, 132.0], [71.013199, 434.0], [72.9925, 526.0], [75.007698, 147.0], [75.752998, 135.0], [77.5597, 150.0], [83.013199, 207.0], [85.029099, 256.0], [85.324699, 129.0], [87.0084, 377.0], [97.029198, 189.0], [99.0084, 236.0], [103.003502, 376.0], [109.029503, 263.0], [111.008904, 239.0], [113.024597, 262.0], [115.003502, 370.0], [120.322899, 160.0], [121.482597, 130.0], [123.044998, 200.0], [125.0242, 322.0], [139.040604, 180.0], [141.019302, 226.0], [159.029297, 186.0], [174.923599, 154.0], [175.025208, 999.0], [193.111298, 174.0], [195.028793, 182.0], [215.968796, 151.0], [321.047607, 358.0], [324.925903, 203.0], [497.076904, 819.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 132.058 Da; putative annotation: 2-METHOXY-4-VINYLPHENOL; putative formula: C9H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-1_neg:scan:6202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343991", "EXTRACTSCAN": "22452", "SCANS": "22452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0911000000-cefce0e86e53db323523"}, "peaks": [[89.038101, 41.0], [103.043297, 89.0], [108.049797, 45.0], [113.024902, 46.0], [117.034401, 173.0], [130.082108, 66.0], [131.033203, 50.0], [134.036896, 999.0], [135.035599, 51.0], [149.051102, 169.0], [149.060394, 276.0], [193.052994, 786.0], [263.164795, 71.0], [271.12439, 120.0], [281.172791, 195.0], [287.166687, 123.0], [289.170105, 50.0], [325.017914, 52.0], [325.134094, 39.0], [325.151306, 79.0], [325.176086, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 262.1211 Da; putative annotation: Altamisic acid; putative formula: C15H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_019:scan:3831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343992", "EXTRACTSCAN": "22453", "SCANS": "22453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9710000000-4634ca7cbf56cc850786"}, "peaks": [[55.018002, 171.0], [57.033401, 647.0], [57.038799, 138.0], [59.0126, 972.0], [71.048897, 257.0], [71.185097, 130.0], [72.991898, 338.0], [73.028099, 999.0], [80.982201, 134.0], [83.048897, 262.0], [85.028801, 286.0], [87.007202, 288.0], [87.043297, 207.0], [95.049202, 190.0], [96.958099, 185.0], [97.027901, 263.0], [97.064697, 158.0], [99.042801, 153.0], [107.048599, 181.0], [109.0653, 160.0], [111.007004, 194.0], [111.042999, 320.0], [111.079498, 253.0], [113.058899, 244.0], [115.0383, 217.0], [116.926399, 141.0], [121.062798, 165.0], [123.043404, 199.0], [123.080299, 230.0], [125.059196, 246.0], [135.079498, 190.0], [137.058701, 243.0], [137.094696, 167.0], [149.0952, 165.0], [151.075806, 156.0], [153.090195, 158.0], [163.111298, 191.0], [175.111099, 215.0], [177.092896, 153.0], [178.255798, 340.0], [178.289597, 294.0], [179.103607, 174.0], [215.142197, 195.0], [217.159805, 175.0], [231.174301, 473.0], [243.142395, 185.0], [275.164215, 200.0], [351.215912, 154.0], [356.158997, 155.0], [395.175812, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 266.9641 Da; putative annotation: N/A; putative formula: C14H5NO-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.966000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P6:scan:28620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343993", "EXTRACTSCAN": "22454", "SCANS": "22454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0339200000-73bf78b9ff7c03d451ce"}, "peaks": [[140.131805, 91.0], [151.441696, 91.0], [157.999405, 999.0], [175.613998, 91.0], [186.940903, 391.0], [255.986496, 826.0], [256.989197, 572.0], [286.674103, 91.0], [321.011688, 681.0], [354.943207, 372.0], [366.982391, 736.0], [380.9758, 681.0], [381.906799, 445.0], [392.818115, 91.0], [396.973602, 926.0], [424.956085, 618.0], [424.959412, 645.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 308.1985 Da; putative annotation: N/A; putative formula: C18H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-ACR12d:scan:7184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343994", "EXTRACTSCAN": "22455", "SCANS": "22455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9320000000-1327f7eac0a2118d5742"}, "peaks": [[54.495998, 203.0], [59.012199, 999.0], [68.166298, 271.0], [71.0121, 647.0], [83.874001, 206.0], [85.027901, 561.0], [87.007301, 408.0], [92.188202, 482.0], [92.193901, 417.0], [96.958702, 577.0], [101.023102, 384.0], [113.023102, 620.0], [143.382095, 237.0], [148.652603, 249.0], [154.690094, 243.0], [161.044205, 298.0], [232.770798, 251.0], [232.796402, 309.0], [237.149094, 496.0], [272.418396, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 294.0945 Da; putative annotation: N/A; putative formula: C16H14N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343995", "EXTRACTSCAN": "22456", "SCANS": "22456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ks-9510000000-799ee37c4818730e605d"}, "peaks": [[55.319099, 60.0], [57.2812, 61.0], [59.013, 331.0], [59.719501, 62.0], [71.0131, 232.0], [74.788902, 59.0], [75.569801, 65.0], [77.435699, 57.0], [78.724403, 56.0], [78.958397, 184.0], [80.943298, 58.0], [85.0289, 285.0], [87.008301, 221.0], [89.023804, 519.0], [96.9692, 999.0], [98.973396, 75.0], [101.024002, 433.0], [110.9851, 192.0], [113.0243, 425.0], [114.027603, 65.0], [119.034798, 362.0], [119.413902, 72.0], [152.069305, 56.0], [161.695007, 53.0], [172.8992, 96.0], [173.654602, 59.0], [179.056305, 124.0], [195.051605, 87.0], [198.917801, 156.0], [208.962296, 64.0], [211.131302, 64.0], [216.928696, 145.0], [240.140793, 65.0], [254.753799, 72.0], [259.0224, 118.0], [293.087708, 210.0], [337.077209, 102.0], [378.188812, 64.0], [395.084808, 79.0], [408.075592, 66.0], [517.14209, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 159.9251 Da; putative annotation: N/A; putative formula: H3O4P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343996", "EXTRACTSCAN": "22457", "SCANS": "22457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dr-7940000000-66649fa13cd91deadfda"}, "peaks": [[55.310101, 23.0], [57.0336, 59.0], [59.012699, 146.0], [61.9874, 95.0], [63.517899, 30.0], [71.012802, 613.0], [73.028503, 230.0], [83.012497, 49.0], [85.028503, 303.0], [87.007698, 57.0], [88.039299, 34.0], [89.023399, 386.0], [94.0289, 44.0], [98.731697, 27.0], [99.007896, 51.0], [99.019096, 25.0], [99.924797, 223.0], [100.932503, 72.0], [101.023399, 112.0], [112.039299, 69.0], [112.0504, 57.0], [113.023399, 78.0], [113.034698, 190.0], [115.919601, 212.0], [116.927399, 91.0], [119.048897, 51.0], [125.0345, 48.0], [126.565498, 25.0], [128.034698, 31.0], [130.086395, 70.0], [131.034103, 416.0], [135.044296, 99.0], [139.050507, 273.0], [149.059097, 32.0], [164.070404, 68.0], [177.076202, 783.0], [180.064804, 40.0], [186.091705, 85.0], [187.095901, 33.0], [202.980392, 29.0], [203.048904, 297.0], [206.083694, 39.0], [219.077194, 999.0], [245.093399, 60.0], [265.118713, 61.0], [278.072693, 26.0], [278.11441, 30.0], [309.059601, 42.0], [309.111786, 80.0], [309.14859, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 57.9855 Da; putative annotation: N/A; putative formula: C5H-2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_OHSU011_L_118_NEG_18Mar17_Lola-WCSH7906:scan:376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343997", "EXTRACTSCAN": "22458", "SCANS": "22458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fir-0003900000-5105e4ab2b66e3ae3ed3"}, "peaks": [[137.146103, 55.0], [171.140198, 54.0], [185.084106, 89.0], [199.296005, 70.0], [243.169006, 91.0], [253.090698, 67.0], [259.186401, 53.0], [273.201691, 61.0], [299.121094, 62.0], [302.884491, 98.0], [311.237915, 250.0], [315.581909, 111.0], [317.501312, 52.0], [327.154388, 75.0], [331.221893, 126.0], [340.702393, 56.0], [348.90329, 59.0], [357.32431, 119.0], [359.407715, 166.0], [367.255402, 55.0], [369.122101, 396.0], [371.214203, 149.0], [374.283813, 69.0], [379.202393, 56.0], [385.290192, 64.0], [387.67981, 93.0], [399.149506, 51.0], [401.335693, 73.0], [407.307709, 195.0], [413.363007, 71.0], [414.185608, 61.0], [415.120697, 64.0], [417.405487, 69.0], [429.134491, 999.0], [430.432312, 161.0], [431.164886, 517.0], [431.958588, 63.0], [435.307312, 90.0], [437.397614, 162.0], [444.570709, 123.0], [445.342285, 138.0], [446.262299, 286.0], [447.246002, 87.0], [451.247406, 148.0], [453.328186, 632.0], [455.282104, 59.0], [470.547791, 261.0], [471.381897, 367.0], [488.293488, 95.0], [489.263214, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 43.9203 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:4305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343998", "EXTRACTSCAN": "22459", "SCANS": "22459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-63d24db2d6689f4d968f"}, "peaks": [[128.050507, 37.0], [131.037506, 30.0], [144.045395, 236.0], [146.061096, 999.0], [172.040298, 45.0], [190.050903, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 685.2823 Da; putative annotation: N/A; putative formula: C38H43N3O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1026.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:5021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017343999", "EXTRACTSCAN": "22460", "SCANS": "22460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0407009000-408af3edb63cc3adf8d0"}, "peaks": [[101.022797, 20.0], [143.029907, 17.0], [161.043793, 498.0], [162.047699, 87.0], [179.056198, 91.0], [180.056198, 20.0], [263.076294, 54.0], [264.082489, 13.0], [281.085785, 22.0], [341.111786, 800.0], [342.111786, 400.0], [503.160889, 11.0], [504.173401, 10.0], [623.212708, 21.0], [624.213013, 33.0], [683.235413, 441.0], [684.238586, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 158.0738 Da; putative annotation: N/A; putative formula: C4H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344000", "EXTRACTSCAN": "22461", "SCANS": "22461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9800000000-4ec5253355ee39c43383"}, "peaks": [[57.033699, 275.0], [59.013, 601.0], [71.013, 436.0], [72.992203, 972.0], [73.028503, 999.0], [75.007896, 549.0], [81.033798, 207.0], [83.012901, 240.0], [85.028702, 453.0], [87.008003, 461.0], [87.044197, 199.0], [89.023903, 176.0], [93.033699, 163.0], [95.0494, 277.0], [97.028397, 596.0], [99.008003, 282.0], [99.044502, 425.0], [101.023598, 349.0], [107.049004, 161.0], [109.028702, 278.0], [109.065201, 166.0], [111.044601, 255.0], [113.023804, 303.0], [113.060303, 189.0], [115.039299, 195.0], [123.044098, 321.0], [125.023804, 383.0], [125.059998, 265.0], [127.039101, 328.0], [129.019196, 201.0], [133.065704, 157.0], [135.044296, 158.0], [137.060104, 281.0], [139.039307, 241.0], [149.060806, 212.0], [153.055603, 303.0], [160.841797, 207.0], [161.059402, 161.0], [162.838303, 224.0], [163.077194, 162.0], [165.055099, 338.0], [167.070602, 177.0], [173.059494, 176.0], [175.076004, 231.0], [179.071106, 283.0], [189.091507, 195.0], [220.316101, 532.0], [303.164001, 223.0], [479.183594, 260.0], [515.18573, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 848.4517 Da; putative annotation: N/A; putative formula: C45H68O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1009.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:2986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344001", "EXTRACTSCAN": "22462", "SCANS": "22462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-9510000010-b13e6607b5ab076fd884"}, "peaks": [[71.012299, 999.0], [72.991699, 220.0], [75.007103, 312.0], [84.120796, 192.0], [85.027901, 684.0], [87.007202, 436.0], [89.022903, 289.0], [92.717102, 198.0], [94.677597, 188.0], [95.012604, 275.0], [96.796799, 190.0], [99.007103, 408.0], [101.023003, 566.0], [104.9235, 168.0], [113.023003, 787.0], [115.038597, 241.0], [115.935898, 202.0], [122.966499, 171.0], [131.033798, 236.0], [143.0336, 350.0], [154.087997, 199.0], [205.754196, 190.0], [276.231812, 218.0], [288.734314, 198.0], [480.041992, 227.0], [817.440308, 290.0], [826.771118, 219.0], [963.517212, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 147.0323 Da; putative annotation: N/A; putative formula: C8H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D177_NEG:scan:1622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344002", "EXTRACTSCAN": "22463", "SCANS": "22463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pk-4980100000-93f7b4e936c5079ea041"}, "peaks": [[51.8498, 57.0], [55.608101, 63.0], [69.5289, 65.0], [71.013, 63.0], [85.028801, 322.0], [86.473503, 60.0], [88.1325, 65.0], [95.013, 145.0], [97.897797, 58.0], [99.007797, 85.0], [99.024101, 74.0], [113.020203, 62.0], [113.023697, 674.0], [129.326797, 63.0], [134.059998, 137.0], [150.041199, 308.0], [152.852798, 63.0], [164.033997, 258.0], [165.042297, 117.0], [170.415604, 64.0], [173.462997, 70.0], [173.526596, 60.0], [175.023804, 107.0], [188.597, 59.0], [276.379486, 67.0], [282.083008, 904.0], [299.102203, 999.0], [318.058899, 172.0], [475.132904, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 294.0961 Da; putative annotation: N/A; putative formula: C22H15O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_31_P-SW-Pt-Inc_1__317:scan:650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344003", "EXTRACTSCAN": "22464", "SCANS": "22464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1901001011-8ac465c41c0d73a08991"}, "peaks": [[71.013496, 131.0], [81.977097, 101.0], [85.830002, 111.0], [94.435699, 117.0], [113.024696, 999.0], [113.462601, 119.0], [123.450302, 122.0], [161.046097, 535.0], [161.997604, 121.0], [179.056503, 223.0], [189.001694, 127.0], [329.045105, 131.0], [341.10849, 330.0], [431.544495, 133.0], [665.216187, 277.0], [717.298279, 145.0], [827.267578, 360.0], [959.303406, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 230.105 Da; putative annotation: N/A; putative formula: C7H15N6OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:MOE_Oct2019_neg_6602:scan:4835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344004", "EXTRACTSCAN": "22465", "SCANS": "22465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-6967000000-c476806f6f01a56463ea"}, "peaks": [[57.0341, 353.0], [59.013401, 207.0], [71.013496, 60.0], [71.050003, 16.0], [72.992798, 39.0], [73.029198, 29.0], [74.072304, 15.0], [79.9571, 21.0], [80.964897, 50.0], [85.029198, 27.0], [87.008499, 31.0], [89.0243, 98.0], [96.9599, 35.0], [97.029404, 27.0], [99.045097, 197.0], [101.0243, 141.0], [103.302803, 16.0], [111.045097, 21.0], [115.039902, 16.0], [115.920502, 59.0], [116.928596, 66.0], [125.0243, 94.0], [130.741898, 16.0], [145.076996, 17.0], [161.045593, 153.0], [161.071701, 58.0], [175.087402, 31.0], [184.020203, 20.0], [187.087402, 35.0], [189.066895, 999.0], [201.103302, 24.0], [203.082596, 548.0], [203.119003, 229.0], [209.270004, 26.0], [215.081406, 17.0], [217.097397, 22.0], [218.744095, 16.0], [229.098206, 204.0], [245.093201, 19.0], [277.119507, 77.0], [286.380096, 16.0], [301.981201, 16.0], [305.114288, 846.0], [323.124786, 458.0], [345.593811, 16.0], [369.173615, 20.0], [440.208405, 16.0], [467.104095, 19.0], [467.194092, 28.0], [467.227112, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01158 Epinephrine (delta mass: 128.158 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081048:OMICS_WCT001_WNVWT_6d_1_Lipid_014_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344005", "EXTRACTSCAN": "22466", "SCANS": "22466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0390000000-ab2d189f269979a42855"}, "peaks": [[182.087097, 706.0], [265.164795, 134.0], [274.197815, 180.0], [278.296692, 161.0], [292.248505, 999.0], [293.335693, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 128.0949 Da; putative annotation: N/A; putative formula: C6H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El15644_23:scan:6518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344006", "EXTRACTSCAN": "22467", "SCANS": "22467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016v-0695211000-663873a08f2ca116a1b9"}, "peaks": [[101.023201, 183.0], [105.9105, 13.0], [112.9841, 34.0], [113.137703, 16.0], [124.0392, 174.0], [126.054703, 73.0], [143.081604, 18.0], [145.097107, 999.0], [145.107498, 10.0], [146.100494, 19.0], [154.685898, 14.0], [161.044495, 16.0], [187.107803, 83.0], [215.102097, 27.0], [215.257507, 14.0], [217.1185, 661.0], [218.119705, 24.0], [219.741302, 16.0], [223.108093, 40.0], [229.118301, 126.0], [241.118393, 323.0], [247.129105, 90.0], [253.118301, 191.0], [259.129089, 122.0], [265.119812, 21.0], [271.129608, 114.0], [283.128815, 23.0], [289.139587, 388.0], [290.146698, 15.0], [301.139008, 23.0], [307.150604, 414.0], [313.139709, 26.0], [319.149506, 53.0], [325.140198, 28.0], [331.149811, 29.0], [343.149414, 49.0], [349.158203, 33.0], [361.160187, 95.0], [379.171387, 646.0], [380.175415, 35.0], [421.182312, 30.0], [433.177887, 26.0], [451.191498, 191.0], [469.202911, 412.0], [470.204895, 34.0], [523.216675, 17.0], [538.323425, 18.0], [541.224121, 223.0], [542.22168, 25.0], [631.254578, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 105.9363 Da; putative annotation: N/A; putative formula: CH-2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_53_T10_NEG:scan:2805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344007", "EXTRACTSCAN": "22468", "SCANS": "22468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0900000000-d5fe51a9511d4c2d42c9"}, "peaks": [[79.955803, 67.0], [79.956497, 113.0], [79.957199, 138.0], [79.957802, 102.0], [96.959702, 59.0], [96.960602, 63.0], [115.075203, 75.0], [115.076302, 90.0], [115.077499, 65.0], [118.027496, 79.0], [118.028702, 137.0], [118.0299, 181.0], [118.031097, 144.0], [118.032303, 84.0], [134.036697, 75.0], [134.038193, 77.0], [134.055801, 70.0], [134.057297, 266.0], [134.058701, 590.0], [134.060196, 941.0], [134.061707, 999.0], [134.063202, 668.0], [134.064606, 341.0], [134.066101, 99.0], [135.041595, 163.0], [135.043106, 320.0], [135.044601, 481.0], [135.046097, 455.0], [135.047607, 285.0], [135.049103, 129.0], [136.039703, 61.0], [160.036804, 100.0], [160.038696, 169.0], [160.040604, 201.0], [160.042603, 145.0], [160.044495, 79.0], [178.0448, 215.0], [178.046997, 518.0], [178.049301, 846.0], [178.051605, 953.0], [178.053802, 661.0], [178.056107, 351.0], [178.058304, 106.0], [195.051193, 63.0], [195.053802, 61.0], [258.000793, 135.0], [258.0047, 224.0], [258.008606, 268.0], [258.012604, 194.0], [258.01651, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 83.0007 Da; putative annotation: N/A; putative formula: C3HNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ga:scan:485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344008", "EXTRACTSCAN": "22469", "SCANS": "22469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-6602aa6cdb21d7d50c63"}, "peaks": [[54.777199, 20.0], [61.987801, 20.0], [69.986702, 21.0], [70.029297, 24.0], [73.029099, 22.0], [74.024399, 51.0], [87.924797, 38.0], [96.009201, 29.0], [96.959503, 22.0], [99.080399, 22.0], [99.311501, 26.0], [102.9487, 37.0], [103.920197, 214.0], [106.943398, 35.0], [107.061401, 100.0], [114.019897, 59.0], [120.045601, 210.0], [123.946899, 32.0], [130.893295, 29.0], [134.051407, 44.0], [134.061203, 999.0], [138.929596, 66.0], [146.938599, 52.0], [151.039902, 45.0], [152.071701, 27.0], [152.997894, 23.0], [154.933395, 23.0], [162.056595, 44.0], [166.924301, 144.0], [167.0327, 36.0], [171.103104, 43.0], [175.026993, 24.0], [191.082794, 445.0], [192.085999, 33.0], [193.098404, 33.0], [194.093597, 35.0], [217.062103, 170.0], [234.158493, 51.0], [234.873093, 47.0], [235.072906, 186.0], [235.097702, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 106.0782 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_E11:scan:686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344009", "EXTRACTSCAN": "22470", "SCANS": "22470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9820000000-2ad6d34174bbe6fa1f4a"}, "peaks": [[50.113701, 163.0], [57.033798, 754.0], [57.1703, 158.0], [59.0131, 743.0], [67.087601, 188.0], [69.0336, 236.0], [71.0131, 573.0], [71.049599, 263.0], [71.156998, 199.0], [73.0289, 516.0], [81.034203, 389.0], [82.2313, 161.0], [83.050102, 211.0], [83.161201, 170.0], [85.029099, 842.0], [87.044701, 751.0], [95.049896, 650.0], [97.029198, 518.0], [99.044899, 633.0], [109.065903, 405.0], [111.045197, 317.0], [113.061096, 325.0], [115.0401, 222.0], [123.044403, 200.0], [123.081398, 263.0], [125.060898, 876.0], [125.097198, 236.0], [127.076103, 209.0], [139.076401, 252.0], [141.055893, 275.0], [145.087997, 311.0], [151.076401, 999.0], [151.112305, 366.0], [159.102493, 249.0], [161.513306, 177.0], [169.086197, 277.0], [169.123505, 618.0], [195.067093, 261.0], [195.102997, 315.0], [197.119095, 215.0], [213.113602, 322.0], [213.147705, 216.0], [226.5849, 215.0], [253.716003, 276.0], [257.140198, 962.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 259.1516 Da; putative annotation: N/A; putative formula: C13H26NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run279:scan:2093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344010", "EXTRACTSCAN": "22471", "SCANS": "22471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1590600000-b5e601a7cfea013dbdb5"}, "peaks": [[71.013802, 97.0], [72.143501, 15.0], [73.029404, 17.0], [83.014, 28.0], [85.029404, 46.0], [89.024399, 97.0], [89.768501, 15.0], [101.024399, 104.0], [109.0298, 19.0], [113.024399, 78.0], [117.034897, 21.0], [119.035103, 48.0], [125.024696, 17.0], [135.045197, 106.0], [137.024399, 29.0], [145.029495, 21.0], [147.904205, 18.0], [147.9133, 40.0], [147.923401, 52.0], [147.932693, 44.0], [147.941498, 26.0], [147.950699, 19.0], [151.003906, 26.0], [161.045502, 107.0], [165.019394, 36.0], [167.035095, 15.0], [169.123993, 27.0], [173.497696, 26.0], [173.504807, 16.0], [178.661407, 15.0], [179.056107, 68.0], [201.184204, 19.0], [202.078796, 730.0], [202.095901, 183.0], [202.100494, 106.0], [202.107193, 55.0], [213.055603, 15.0], [216.220703, 16.0], [221.311401, 15.0], [255.030396, 26.0], [255.066406, 226.0], [255.160095, 21.0], [255.196701, 41.0], [259.53479, 17.0], [271.025085, 70.0], [300.027313, 63.0], [301.037506, 17.0], [301.071686, 62.0], [417.121613, 30.0], [417.24939, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 278.0719 Da; putative annotation: N/A; putative formula: C15H11N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:5385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344011", "EXTRACTSCAN": "22472", "SCANS": "22472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-3f4446d437b0fbe46e54"}, "peaks": [[53.740299, 20.0], [56.185501, 25.0], [63.664398, 23.0], [71.013397, 194.0], [91.409599, 24.0], [115.003601, 87.0], [118.073402, 22.0], [119.054497, 24.0], [130.050705, 37.0], [134.037292, 780.0], [137.024307, 110.0], [139.039902, 23.0], [145.6082, 29.0], [147.501999, 25.0], [149.060501, 177.0], [174.587402, 24.0], [178.026901, 411.0], [178.048294, 78.0], [193.050507, 999.0], [206.435593, 30.0], [224.053406, 73.0], [246.446396, 31.0], [264.208099, 24.0], [289.533386, 24.0], [355.105713, 140.0], [390.809601, 24.0], [471.098602, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 396.1796 Da; putative annotation: N/A; putative formula: C21H24N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096937_n:scan:1136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344012", "EXTRACTSCAN": "22473", "SCANS": "22473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfs-9560010000-9d00074a7221336251b0"}, "peaks": [[57.3283, 90.0], [59.012402, 543.0], [60.598, 92.0], [71.012604, 115.0], [71.289597, 104.0], [76.9692, 101.0], [78.957497, 120.0], [89.023102, 181.0], [96.958801, 174.0], [96.9683, 183.0], [99.007599, 222.0], [99.0438, 230.0], [101.022903, 334.0], [111.921501, 97.0], [131.034393, 111.0], [131.069794, 102.0], [143.033997, 137.0], [149.113297, 124.0], [160.715698, 94.0], [163.060196, 229.0], [207.138702, 559.0], [251.128998, 999.0], [450.28949, 119.0], [526.377014, 116.0], [547.032715, 113.0], [547.113403, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-pyruvic acid (delta mass: 87.9798 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:2034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344013", "EXTRACTSCAN": "22474", "SCANS": "22474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0290000000-bb7df5cb1c82ead0c001"}, "peaks": [[59.0126, 13.0], [65.997299, 42.0], [70.392601, 38.0], [96.779503, 16.0], [105.211304, 11.0], [111.007599, 15.0], [112.083702, 14.0], [114.0336, 30.0], [142.028503, 200.0], [144.044205, 67.0], [158.060303, 15.0], [159.031403, 13.0], [170.024002, 18.0], [172.0392, 15.0], [174.0186, 34.0], [193.808502, 14.0], [200.034393, 25.0], [201.043304, 20.0], [202.050201, 999.0], [246.040604, 552.0], [290.031097, 45.0], [290.127289, 24.0], [290.169708, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 356.0946 Da; putative annotation: N/A; putative formula: C17H16N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344014", "EXTRACTSCAN": "22475", "SCANS": "22475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9530010000-def60b936154f402f39a"}, "peaks": [[55.6591, 108.0], [56.447899, 107.0], [58.884998, 113.0], [59.011799, 103.0], [59.013, 717.0], [60.382099, 120.0], [61.3694, 112.0], [71.0131, 239.0], [72.351898, 131.0], [74.453796, 135.0], [78.958504, 415.0], [85.028999, 329.0], [87.008301, 294.0], [89.023903, 581.0], [91.9142, 169.0], [93.902, 147.0], [96.959602, 775.0], [96.969299, 715.0], [101.0242, 532.0], [103.539902, 156.0], [108.266899, 142.0], [110.985199, 444.0], [113.0243, 999.0], [119.034897, 239.0], [148.038895, 160.0], [169.377701, 131.0], [188.413895, 123.0], [195.882797, 126.0], [198.918793, 134.0], [216.928497, 315.0], [229.039795, 140.0], [230.379593, 130.0], [232.902695, 281.0], [245.556793, 147.0], [259.022614, 233.0], [267.314514, 151.0], [273.036987, 149.0], [293.088013, 230.0], [339.451813, 158.0], [412.355499, 154.0], [517.142273, 188.0], [562.316101, 156.0], [575.576172, 157.0], [585.954285, 141.0], [600.831482, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 170.0945 Da; putative annotation: N/A; putative formula: C9H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B2:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344015", "EXTRACTSCAN": "22476", "SCANS": "22476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-4942000000-892f9b7e5a3ca42045f3"}, "peaks": [[53.1325, 95.0], [57.033901, 157.0], [59.013302, 999.0], [78.295403, 125.0], [85.029099, 167.0], [99.0084, 144.0], [100.631699, 118.0], [100.932999, 129.0], [101.061096, 154.0], [109.029503, 154.0], [111.081802, 278.0], [115.039703, 129.0], [116.560898, 127.0], [119.615997, 126.0], [125.060997, 275.0], [145.050705, 129.0], [159.066605, 373.0], [163.451706, 124.0], [173.082504, 483.0], [175.034698, 127.0], [187.098206, 288.0], [197.118103, 255.0], [201.113403, 143.0], [215.130096, 265.0], [229.107498, 220.0], [243.124207, 215.0], [273.078094, 310.0], [285.077698, 163.0], [285.136902, 152.0], [303.145386, 498.0], [303.181488, 529.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 208.0584 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:1047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344016", "EXTRACTSCAN": "22477", "SCANS": "22477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9720000000-bd67d8dbdc6a706bb333"}, "peaks": [[51.6063, 23.0], [55.842602, 23.0], [59.0131, 584.0], [71.013298, 476.0], [72.992401, 31.0], [83.049698, 359.0], [85.029198, 81.0], [85.538803, 26.0], [87.0084, 107.0], [89.024002, 999.0], [89.758202, 23.0], [91.9161, 29.0], [95.013802, 48.0], [101.0243, 336.0], [106.174301, 27.0], [113.024498, 317.0], [117.019402, 32.0], [119.034798, 340.0], [131.034897, 40.0], [143.035095, 94.0], [152.395599, 28.0], [155.999496, 26.0], [161.046707, 62.0], [169.031296, 39.0], [179.056595, 112.0], [187.042404, 44.0], [189.092194, 826.0], [207.048401, 214.0], [223.351501, 26.0], [295.134186, 485.0], [491.296814, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoetharine (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344017", "EXTRACTSCAN": "22478", "SCANS": "22478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0970000000-58bf28928cb799569718"}, "peaks": [[107.035896, 12.0], [108.0439, 44.0], [121.051697, 17.0], [122.059799, 16.0], [124.038696, 46.0], [132.9832, 10.0], [133.912796, 10.0], [163.061996, 20.0], [163.111206, 11.0], [164.106903, 999.0], [166.050003, 161.0], [174.335007, 11.0], [179.106705, 14.0], [206.117706, 166.0], [208.097107, 25.0], [208.135193, 11.0], [223.121704, 63.0], [238.144501, 779.0], [255.110794, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 120.0129 Da; putative annotation: N/A; putative formula: C7H5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Pl.la._1-C,8_01_16810:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344018", "EXTRACTSCAN": "22479", "SCANS": "22479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2792000000-4b8944b5c08c4c6c8b18"}, "peaks": [[48.422401, 182.0], [55.003399, 236.0], [57.4963, 189.0], [66.7099, 202.0], [71.467201, 223.0], [90.067001, 155.0], [96.316803, 230.0], [108.635002, 169.0], [109.921799, 304.0], [113.027901, 290.0], [121.032097, 277.0], [123.040604, 284.0], [128.901993, 176.0], [131.034897, 331.0], [137.020096, 999.0], [144.069107, 243.0], [171.072205, 176.0], [179.031296, 776.0], [181.054794, 304.0], [185.072495, 250.0], [186.995804, 277.0], [201.060593, 236.0], [209.052994, 587.0], [215.032394, 358.0], [216.008804, 324.0], [221.035202, 317.0], [227.955902, 250.0], [231.111893, 216.0], [239.068695, 668.0], [241.033997, 162.0], [242.096405, 324.0], [243.358093, 176.0], [245.008499, 176.0], [245.076706, 196.0], [250.053604, 256.0], [251.145996, 202.0], [253.029907, 398.0], [256.438507, 344.0], [257.054504, 182.0], [260.029297, 304.0], [270.551392, 182.0], [281.065491, 250.0], [304.599915, 250.0], [309.809692, 284.0], [315.064209, 223.0], [333.133209, 182.0], [340.048615, 344.0], [341.082611, 196.0], [370.869202, 155.0], [428.18219, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALBUTAMOL (delta mass: 43.9756 Da; putative annotation: N/A; putative formula: CS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:2823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344019", "EXTRACTSCAN": "22480", "SCANS": "22480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00a9-1490000000-4bb4608a20afd41ad2ff"}, "peaks": [[80.038399, 50.0], [81.046402, 101.0], [84.0476, 154.0], [93.048203, 108.0], [110.067596, 294.0], [127.052101, 664.0], [136.051193, 262.0], [145.062302, 270.0], [220.127197, 999.0], [238.127502, 606.0], [238.147003, 346.0], [282.103699, 94.0], [282.125793, 801.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 978.4965 Da; putative annotation: N/A; putative formula: C51H66N10O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1139.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344020", "EXTRACTSCAN": "22481", "SCANS": "22481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000010-06b9e39ccb5dcb792481"}, "peaks": [[83.012901, 38.0], [85.028503, 159.0], [87.007698, 27.0], [89.023399, 308.0], [95.012901, 81.0], [97.028503, 36.0], [99.007896, 24.0], [99.943901, 11.0], [101.023399, 344.0], [113.023399, 645.0], [119.034103, 49.0], [124.015701, 86.0], [125.023499, 106.0], [131.034195, 61.0], [142.026505, 15.0], [143.034302, 91.0], [149.0448, 60.0], [161.044907, 999.0], [167.034103, 16.0], [179.055603, 88.0], [203.055496, 10.0], [259.081207, 12.0], [287.077606, 23.0], [303.16449, 13.0], [323.098389, 102.0], [539.37561, 17.0], [551.375122, 29.0], [737.450378, 40.0], [749.446411, 24.0], [767.458374, 11.0], [779.453491, 11.0], [881.491272, 66.0], [893.494202, 12.0], [899.502625, 256.0], [941.510681, 92.0], [1043.545166, 69.0], [1061.551147, 81.0], [1103.564819, 73.0], [1139.543701, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 424.2983 Da; putative annotation: N/A; putative formula: C21H40N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ165_neg_1:scan:4377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344021", "EXTRACTSCAN": "22482", "SCANS": "22482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02p0-4941301000-41b0d8d48d19afca35ee"}, "peaks": [[53.459099, 192.0], [59.012798, 452.0], [71.012802, 275.0], [72.991997, 187.0], [85.028603, 415.0], [100.756599, 224.0], [107.004898, 213.0], [113.023697, 999.0], [116.927399, 372.0], [135.044601, 542.0], [171.454605, 218.0], [175.0242, 278.0], [201.537201, 258.0], [221.554703, 434.0], [221.580505, 657.0], [303.1586, 230.0], [387.124207, 240.0], [426.277313, 798.0], [441.298615, 450.0], [617.331787, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 125.003 Da; putative annotation: N/A; putative formula: C5H4NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:2246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344022", "EXTRACTSCAN": "22483", "SCANS": "22483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001s-9610000000-febbbcfd76c5cbde9dc7"}, "peaks": [[15.9649, 54.0], [22.8095, 48.0], [24.1707, 39.0], [24.563801, 35.0], [31.232901, 44.0], [34.9314, 37.0], [34.962101, 32.0], [34.969299, 999.0], [36.9669, 266.0], [41.998001, 41.0], [43.019199, 51.0], [59.013699, 79.0], [60.6614, 31.0], [65.013, 44.0], [71.014397, 30.0], [75.008698, 40.0], [78.347504, 36.0], [83.012001, 42.0], [85.028999, 48.0], [89.024399, 611.0], [90.009499, 37.0], [92.022697, 44.0], [96.9599, 32.0], [101.024597, 268.0], [113.025101, 141.0], [116.930298, 35.0], [119.0364, 117.0], [125.025902, 53.0], [127.051003, 33.0], [130.052307, 35.0], [131.036499, 125.0], [143.035202, 59.0], [146.049301, 38.0], [146.063004, 29.0], [149.046097, 706.0], [156.016205, 39.0], [157.917297, 42.0], [162.089096, 53.0], [179.002701, 34.0], [179.055496, 35.0], [202.053894, 184.0], [202.085602, 30.0], [209.062103, 38.0], [211.973907, 35.0], [214.052902, 30.0], [220.059601, 30.0], [221.068893, 47.0], [236.079498, 28.0], [239.076599, 97.0], [248.054596, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 161.9293 Da; putative annotation: N/A; putative formula: C2H-1N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:34010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344023", "EXTRACTSCAN": "22484", "SCANS": "22484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-9740000000-beaf78a6b3bd20c61761"}, "peaks": [[59.014, 322.0], [59.919998, 63.0], [61.217602, 73.0], [66.9161, 64.0], [68.922897, 77.0], [71.011597, 146.0], [73.029999, 70.0], [74.991096, 112.0], [79.957603, 120.0], [84.990898, 162.0], [85.027298, 165.0], [86.398399, 68.0], [87.008904, 71.0], [91.022301, 515.0], [93.019203, 143.0], [99.006599, 499.0], [99.962898, 69.0], [110.003197, 66.0], [111.816803, 77.0], [113.022499, 256.0], [116.930099, 78.0], [121.045303, 92.0], [123.032898, 196.0], [132.917892, 72.0], [141.017502, 77.0], [151.056107, 999.0], [171.000198, 193.0], [187.024002, 83.0], [243.081497, 644.0], [261.042297, 230.0], [271.150513, 79.0], [271.170685, 85.0], [280.33371, 70.0], [282.995392, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 339.2516 Da; putative annotation: N/A; putative formula: C18H33N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:7354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344024", "EXTRACTSCAN": "22485", "SCANS": "22485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0215920000-682b59a58cdb1403b126"}, "peaks": [[129.106201, 14.0], [130.087097, 139.0], [155.0802, 13.0], [186.122406, 10.0], [197.165604, 13.0], [199.182693, 132.0], [210.148605, 15.0], [225.158997, 63.0], [243.169998, 38.0], [255.193298, 11.0], [261.123688, 19.0], [269.153503, 18.0], [297.180206, 13.0], [297.257904, 20.0], [312.264709, 146.0], [341.239685, 28.0], [354.241699, 23.0], [356.255402, 469.0], [368.252991, 36.0], [388.139404, 10.0], [398.257507, 42.0], [398.27359, 43.0], [410.269714, 48.0], [426.895813, 16.0], [428.057587, 16.0], [428.1026, 11.0], [428.275604, 999.0], [430.175598, 11.0], [438.194214, 16.0], [440.270813, 59.0], [458.289001, 68.0], [474.218994, 25.0], [482.035004, 11.0], [482.26709, 51.0], [482.291901, 14.0], [488.234985, 21.0], [500.304504, 41.0], [518.241516, 55.0], [518.273621, 55.0], [518.302795, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 629.6121 Da; putative annotation: N/A; putative formula: C42H79NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "970.721000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:7362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344025", "EXTRACTSCAN": "22486", "SCANS": "22486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmr-3910000000-4371d2057f1968dcf56d"}, "peaks": [[82.893303, 107.0], [84.303497, 89.0], [85.028603, 207.0], [89.023598, 635.0], [93.754204, 104.0], [95.013, 188.0], [99.007896, 85.0], [100.933098, 471.0], [101.023598, 562.0], [110.2351, 88.0], [113.023598, 999.0], [115.920097, 527.0], [119.033997, 262.0], [143.033905, 236.0], [158.974701, 314.0], [161.044998, 199.0], [171.783295, 93.0], [179.056396, 129.0], [196.726196, 110.0], [203.903702, 105.0], [213.142105, 86.0], [215.734299, 196.0], [219.131699, 86.0], [258.598114, 88.0], [282.423889, 110.0], [305.032593, 161.0], [390.366699, 113.0], [416.242004, 102.0], [646.614685, 215.0], [801.789612, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 74.0371 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_2_HILICneg:scan:11339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344026", "EXTRACTSCAN": "22487", "SCANS": "22487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-5960000000-7badeddf279815224a91"}, "peaks": [[49.9212, 23.0], [57.4403, 23.0], [58.030102, 23.0], [59.014, 241.0], [67.608704, 19.0], [69.034698, 26.0], [71.014099, 128.0], [73.0298, 225.0], [79.957497, 22.0], [85.029503, 68.0], [87.045097, 23.0], [89.024597, 172.0], [97.0299, 29.0], [100.824097, 20.0], [101.024803, 89.0], [103.0401, 24.0], [111.045403, 55.0], [113.024101, 21.0], [115.041, 57.0], [124.007202, 100.0], [126.055298, 21.0], [136.007294, 33.0], [141.056305, 38.0], [143.119904, 43.0], [145.098602, 395.0], [166.018295, 83.0], [187.109207, 670.0], [237.099594, 111.0], [254.986404, 84.0], [255.061798, 38.0], [255.108795, 999.0], [255.155304, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 999.7255 Da; putative annotation: N/A; putative formula: C54H102N3O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1178.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:24-2:scan:4756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344027", "EXTRACTSCAN": "22488", "SCANS": "22488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h40-2910000000-1e03811655f24c354b1b"}, "peaks": [[85.029404, 109.0], [89.024597, 727.0], [101.024696, 847.0], [113.024399, 521.0], [119.034798, 137.0], [143.035004, 237.0], [161.045105, 228.0], [179.056595, 398.0], [182.254898, 96.0], [221.066803, 553.0], [288.989685, 112.0], [609.657715, 117.0], [646.61377, 147.0], [1132.773682, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Hydrazine-1,1-diyldiacetic acid (delta mass: 87.0354 Da; putative annotation: N/A; putative formula: C2H6N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001-170-2:scan:959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344028", "EXTRACTSCAN": "22489", "SCANS": "22489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-4974778a4753eb7a0247"}, "peaks": [[58.029499, 11.0], [59.013401, 30.0], [72.009003, 48.0], [86.024597, 999.0], [87.008598, 628.0], [88.004204, 37.0], [119.050003, 33.0], [125.011497, 48.0], [146.060806, 91.0], [147.0448, 285.0], [163.076294, 13.0], [164.071396, 108.0], [165.055298, 33.0], [206.081604, 20.0], [216.065994, 22.0], [234.076294, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 17.9666 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:56:scan:415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344029", "EXTRACTSCAN": "22490", "SCANS": "22490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-5521930000-f922320a600d7f275907"}, "peaks": [[71.014, 233.0], [78.959099, 47.0], [85.030296, 42.0], [89.025101, 233.0], [91.911003, 40.0], [101.025398, 176.0], [113.025803, 222.0], [119.036003, 89.0], [161.045593, 46.0], [169.156006, 35.0], [179.055099, 50.0], [208.063904, 322.0], [323.099701, 170.0], [451.157898, 44.0], [485.151215, 999.0], [521.128418, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 352.1377 Da; putative annotation: N/A; putative formula: C15H28O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P28_NEG:scan:594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344030", "EXTRACTSCAN": "22491", "SCANS": "22491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9500000000-f75a678b8128e23b1222"}, "peaks": [[55.017601, 300.0], [55.988998, 259.0], [59.0126, 999.0], [70.421898, 571.0], [71.012604, 384.0], [83.012703, 408.0], [85.028297, 959.0], [86.228401, 245.0], [91.203697, 232.0], [95.012604, 428.0], [96.5215, 329.0], [97.414001, 256.0], [111.0075, 858.0], [113.023201, 353.0], [124.730499, 234.0], [127.038597, 586.0], [139.001999, 512.0], [145.050201, 287.0], [157.012405, 262.0], [157.314102, 247.0], [254.4534, 257.0], [365.849213, 247.0], [423.116699, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADONITOL (delta mass: 143.9288 Da; putative annotation: N/A; putative formula: HO5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB58_D_Flavobacterium_sp_URHB0058______Run187:scan:3996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344031", "EXTRACTSCAN": "22492", "SCANS": "22492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-4920000000-51e1bf3b14cf3fa0cd5d"}, "peaks": [[59.012501, 116.0], [62.974701, 42.0], [71.012398, 231.0], [71.040398, 42.0], [72.687798, 49.0], [79.840103, 54.0], [85.028099, 56.0], [89.0233, 382.0], [96.784103, 55.0], [100.748398, 56.0], [101.023201, 353.0], [113.023102, 119.0], [115.0392, 462.0], [115.125801, 63.0], [119.0336, 85.0], [133.049393, 999.0], [295.103485, 673.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 260.1983 Da; putative annotation: N/A; putative formula: C14H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:6400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344032", "EXTRACTSCAN": "22493", "SCANS": "22493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9311300000-ee9feeb60998996aa753"}, "peaks": [[50.535, 121.0], [56.8722, 111.0], [57.0331, 173.0], [57.678501, 114.0], [59.012402, 282.0], [64.805199, 115.0], [71.012398, 354.0], [75.007301, 387.0], [79.833397, 138.0], [85.028, 466.0], [87.007401, 296.0], [99.007004, 151.0], [104.640503, 124.0], [112.016098, 121.0], [113.023003, 450.0], [155.189697, 142.0], [167.631393, 145.0], [219.806198, 139.0], [259.190399, 350.0], [373.372192, 137.0], [389.120697, 212.0], [392.166809, 207.0], [435.220886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 139.0278 Da; putative annotation: N/A; putative formula: C6H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344033", "EXTRACTSCAN": "22494", "SCANS": "22494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-3942000000-2b73e4709adf0bdac616"}, "peaks": [[51.848999, 25.0], [53.0033, 38.0], [58.030201, 75.0], [59.014, 254.0], [70.030098, 148.0], [71.013802, 32.0], [78.919403, 39.0], [85.029701, 29.0], [89.024902, 36.0], [94.030197, 74.0], [94.926598, 30.0], [96.009499, 77.0], [96.993599, 170.0], [98.024803, 28.0], [100.041, 78.0], [101.024902, 29.0], [110.025497, 72.0], [112.040802, 566.0], [114.020103, 723.0], [114.056702, 142.0], [126.056801, 92.0], [134.351593, 28.0], [138.020294, 138.0], [156.031006, 743.0], [156.067307, 68.0], [160.841507, 31.0], [180.089005, 35.0], [204.088898, 199.0], [222.099304, 999.0], [222.119797, 28.0], [287.06369, 32.0], [301.105713, 100.0], [319.117889, 201.0], [361.120789, 283.0], [361.168793, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 604.2883 Da; putative annotation: N/A; putative formula: C30H32N14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C6_Hand_swab_Peach_Peach2:scan:1348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344034", "EXTRACTSCAN": "22495", "SCANS": "22495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9810000000-d5e1f691f119063c81ab"}, "peaks": [[59.0131, 447.0], [71.013496, 360.0], [73.029099, 108.0], [83.050003, 42.0], [85.028801, 51.0], [89.024101, 999.0], [95.013496, 13.0], [99.008301, 368.0], [99.0812, 84.0], [101.0243, 352.0], [113.024498, 182.0], [119.034897, 33.0], [125.024101, 18.0], [131.035095, 259.0], [143.035004, 35.0], [144.992401, 17.0], [145.086807, 214.0], [149.0448, 830.0], [161.026306, 12.0], [161.046204, 82.0], [189.092194, 51.0], [191.055893, 221.0], [219.029007, 14.0], [221.066895, 28.0], [233.066696, 108.0], [251.078003, 40.0], [293.086304, 112.0], [295.133789, 42.0], [311.100098, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 62.016 Da; putative annotation: N/A; putative formula: C5H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301327_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_3_Neg:scan:298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344035", "EXTRACTSCAN": "22496", "SCANS": "22496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-8911100000-864187a6a7259a35d123"}, "peaks": [[57.033501, 284.0], [59.012901, 828.0], [71.012802, 648.0], [72.992104, 893.0], [73.028603, 644.0], [75.007698, 393.0], [81.0336, 311.0], [83.0494, 262.0], [85.028397, 532.0], [87.007698, 945.0], [87.044098, 289.0], [95.049301, 344.0], [96.959, 999.0], [97.028603, 421.0], [99.007896, 322.0], [101.023499, 281.0], [107.049599, 304.0], [109.028702, 366.0], [109.065201, 388.0], [111.007896, 278.0], [111.044502, 350.0], [113.023903, 334.0], [115.039001, 331.0], [121.064903, 416.0], [123.044296, 423.0], [125.023903, 376.0], [125.059898, 489.0], [127.039497, 306.0], [135.044296, 368.0], [135.080307, 320.0], [137.060196, 506.0], [139.039398, 319.0], [141.054993, 267.0], [147.080704, 342.0], [149.060593, 363.0], [149.096497, 368.0], [151.075897, 356.0], [167.035004, 271.0], [175.076004, 403.0], [177.091705, 281.0], [179.070206, 273.0], [219.101593, 421.0], [224.938095, 321.0], [263.093201, 277.0], [281.102295, 269.0], [325.091003, 293.0], [369.076599, 328.0], [387.128387, 392.0], [431.077515, 574.0], [431.126892, 993.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 150.0346 Da; putative annotation: 2-Hydroxy-5-methoxybenzoic acid; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_73_Top10_NEG:scan:4154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344036", "EXTRACTSCAN": "22497", "SCANS": "22497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7900000000-d60ad9657130ccced004"}, "peaks": [[59.013, 130.0], [59.013401, 217.0], [59.013802, 145.0], [71.0121, 207.0], [71.012703, 501.0], [71.013298, 827.0], [71.013802, 999.0], [71.014397, 723.0], [71.014999, 391.0], [72.992203, 115.0], [72.992798, 142.0], [72.993401, 126.0], [85.028, 143.0], [85.028702, 272.0], [85.029404, 376.0], [85.030197, 302.0], [85.030899, 173.0], [89.022697, 202.0], [89.023499, 398.0], [89.0243, 595.0], [89.025101, 548.0], [89.025902, 334.0], [89.026703, 137.0], [101.023102, 192.0], [101.024002, 292.0], [101.025002, 274.0], [101.026001, 163.0], [108.020302, 236.0], [108.0214, 372.0], [108.022499, 400.0], [108.023499, 263.0], [108.024597, 125.0], [113.022301, 286.0], [113.023499, 510.0], [113.024597, 681.0], [113.025803, 533.0], [113.026901, 305.0], [119.033699, 112.0], [119.035004, 134.0], [152.008499, 319.0], [152.010193, 544.0], [152.011993, 679.0], [152.013794, 506.0], [152.015594, 284.0], [167.031204, 293.0], [167.033203, 516.0], [167.035202, 693.0], [167.037292, 558.0], [167.039307, 329.0], [167.041397, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 158.0217 Da; putative annotation: D-(-)-Isoascorbic acid; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344037", "EXTRACTSCAN": "22498", "SCANS": "22498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9601000000-d5f409b9d719a5cba4c4"}, "peaks": [[56.258598, 112.0], [58.3326, 111.0], [59.0131, 292.0], [66.533997, 135.0], [66.704201, 116.0], [70.511803, 124.0], [71.013298, 310.0], [71.420403, 108.0], [73.028801, 204.0], [81.951599, 112.0], [85.029198, 333.0], [87.008301, 999.0], [89.024101, 149.0], [97.029297, 327.0], [99.986702, 127.0], [100.111504, 120.0], [103.0401, 162.0], [104.026398, 133.0], [107.404404, 159.0], [115.003601, 162.0], [119.149902, 139.0], [128.0354, 145.0], [131.381699, 118.0], [133.001602, 130.0], [134.5215, 129.0], [144.458099, 120.0], [146.635193, 124.0], [147.532501, 144.0], [155.731796, 126.0], [171.0298, 203.0], [174.956604, 128.0], [175.024704, 253.0], [217.035095, 130.0], [268.655914, 129.0], [321.083191, 640.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 454.1839 Da; putative annotation: 4-Hydroxy-3-(3-methylbut-2-en-1-yl)phenyl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside; putative formula: C22H30O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344038", "EXTRACTSCAN": "22499", "SCANS": "22499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9404030000-d30003513d20f6469fd4"}, "peaks": [[51.740799, 83.0], [55.058399, 67.0], [59.0098, 94.0], [59.012501, 999.0], [61.895199, 63.0], [69.321198, 455.0], [71.012497, 797.0], [71.789803, 63.0], [72.030502, 64.0], [73.028, 101.0], [75.893799, 72.0], [83.012199, 72.0], [85.027901, 228.0], [85.032898, 76.0], [85.846298, 72.0], [89.023102, 354.0], [89.261002, 68.0], [95.012604, 112.0], [96.780197, 184.0], [101.023003, 200.0], [101.370598, 77.0], [109.064499, 67.0], [113.022797, 188.0], [119.0336, 110.0], [121.064003, 165.0], [123.043297, 98.0], [123.058899, 72.0], [136.6371, 81.0], [139.074799, 131.0], [143.869797, 84.0], [151.038605, 86.0], [151.074799, 164.0], [165.054092, 138.0], [176.390503, 72.0], [183.064697, 172.0], [300.810486, 77.0], [313.129089, 173.0], [331.139313, 183.0], [333.134003, 74.0], [340.961304, 80.0], [345.120789, 232.0], [357.119385, 680.0], [363.129791, 106.0], [375.129486, 249.0], [377.144501, 204.0], [389.143402, 137.0], [513.19812, 241.0], [525.196594, 308.0], [543.207886, 914.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 158.0438 Da; putative annotation: N/A; putative formula: C4H6N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S1_W1:scan:986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344039", "EXTRACTSCAN": "22500", "SCANS": "22500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5922000000-bcf810c60848c1212d7c"}, "peaks": [[59.014198, 969.0], [68.994797, 191.0], [71.013496, 999.0], [79.957802, 451.0], [80.965202, 268.0], [85.006699, 42.0], [85.029198, 212.0], [87.008499, 171.0], [89.024002, 455.0], [99.046204, 91.0], [101.022797, 254.0], [112.983597, 195.0], [113.005997, 98.0], [113.030602, 634.0], [115.021103, 886.0], [125.024597, 154.0], [129.059494, 209.0], [131.074295, 184.0], [137.0215, 161.0], [139.043304, 216.0], [143.040604, 110.0], [145.033401, 166.0], [149.054901, 504.0], [153.068893, 284.0], [155.036697, 286.0], [155.078705, 229.0], [156.984604, 57.0], [156.998703, 172.0], [157.030502, 230.0], [157.039993, 173.0], [157.091003, 230.0], [175.042099, 425.0], [181.098694, 124.0], [183.069504, 248.0], [187.039703, 502.0], [233.105606, 841.0], [236.031998, 141.0], [247.030899, 72.0], [247.046997, 144.0], [247.062897, 433.0], [307.042694, 643.0], [307.059998, 322.0], [307.081085, 724.0], [307.134399, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 358.0057 Da; putative annotation: N/A; putative formula: C20H10N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:9448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344040", "EXTRACTSCAN": "22501", "SCANS": "22501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vr-8952000000-e20f7908d804480b7b7f"}, "peaks": [[52.054901, 146.0], [53.166698, 161.0], [57.053902, 167.0], [59.0131, 511.0], [59.3382, 178.0], [63.423801, 172.0], [65.897102, 161.0], [66.685303, 168.0], [71.0131, 567.0], [80.1064, 206.0], [85.028999, 347.0], [89.023903, 323.0], [93.478798, 188.0], [99.640701, 193.0], [101.024002, 198.0], [112.985397, 208.0], [113.0243, 979.0], [116.151398, 183.0], [119.9972, 206.0], [121.618103, 184.0], [130.468094, 198.0], [150.423599, 184.0], [161.061295, 179.0], [169.014297, 999.0], [175.024597, 209.0], [215.071396, 642.0], [284.032715, 654.0], [285.039703, 690.0], [298.227112, 195.0], [307.022186, 429.0], [340.993713, 231.0], [386.952911, 190.0], [473.788513, 191.0], [504.781586, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 272.1417 Da; putative annotation: N/A; putative formula: C10H20N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344041", "EXTRACTSCAN": "22502", "SCANS": "22502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9771200000-e9b228d769c61da6d1eb"}, "peaks": [[57.0336, 419.0], [59.012901, 610.0], [71.012901, 205.0], [72.992104, 450.0], [73.028397, 827.0], [75.008102, 218.0], [83.012901, 196.0], [85.028801, 289.0], [87.008102, 389.0], [87.044296, 194.0], [95.0495, 315.0], [97.028702, 393.0], [99.0075, 325.0], [99.044197, 283.0], [101.023804, 321.0], [109.028801, 250.0], [111.043999, 296.0], [113.023399, 306.0], [113.060204, 240.0], [125.023804, 312.0], [125.060501, 197.0], [127.039803, 246.0], [135.080597, 200.0], [137.059998, 292.0], [139.0392, 246.0], [147.081299, 195.0], [151.075897, 272.0], [153.054504, 214.0], [175.076401, 196.0], [189.090607, 230.0], [203.108597, 240.0], [213.128799, 214.0], [215.108307, 262.0], [217.087708, 222.0], [218.815903, 612.0], [218.842697, 695.0], [227.108002, 229.0], [241.123596, 239.0], [243.1026, 233.0], [257.119293, 226.0], [257.153687, 251.0], [269.11969, 255.0], [271.134705, 221.0], [285.115997, 220.0], [303.128693, 231.0], [303.162811, 260.0], [313.144897, 260.0], [345.132385, 233.0], [419.171509, 294.0], [465.172089, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 24.9954 Da; putative annotation: N/A; putative formula: C25H37N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_C_FrNEG:scan:2982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344042", "EXTRACTSCAN": "22503", "SCANS": "22503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9400000000-464d28d935703f5371ef"}, "peaks": [[59.013, 349.0], [59.013199, 664.0], [59.013401, 975.0], [59.013599, 893.0], [59.013802, 542.0], [71.013496, 380.0], [71.013702, 380.0], [72.0448, 476.0], [72.045097, 797.0], [72.045303, 999.0], [72.045601, 759.0], [72.045898, 434.0], [72.992599, 275.0], [72.992897, 366.0], [72.993202, 290.0], [73.028999, 321.0], [73.029297, 443.0], [73.029602, 366.0], [84.045197, 328.0], [84.045601, 364.0], [85.029297, 346.0], [85.029602, 375.0], [86.023903, 301.0], [86.0243, 572.0], [86.024696, 831.0], [86.025101, 740.0], [86.025398, 451.0], [96.0448, 442.0], [96.045197, 702.0], [96.0457, 764.0], [96.046097, 517.0], [96.0466, 263.0], [98.024803, 299.0], [116.034698, 309.0], [116.035301, 414.0], [116.035896, 325.0], [130.050797, 392.0], [130.051498, 352.0], [133.051193, 441.0], [133.051895, 595.0], [133.052704, 478.0], [133.053406, 282.0], [158.045197, 380.0], [158.046204, 479.0], [158.047104, 359.0], [176.054703, 396.0], [176.055801, 677.0], [176.0569, 886.0], [176.057999, 713.0], [176.059097, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 342.036 Da; putative annotation: N/A; putative formula: C11H19O6PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:6081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344043", "EXTRACTSCAN": "22504", "SCANS": "22504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0948230000-97e353e064bbe1cf152b"}, "peaks": [[71.0131, 54.0], [89.023201, 54.0], [97.028198, 54.0], [101.023598, 109.0], [116.969002, 54.0], [119.031403, 54.0], [141.0159, 27.0], [143.035797, 54.0], [161.044693, 999.0], [179.053299, 225.0], [220.985397, 82.0], [250.992203, 27.0], [259.026398, 327.0], [263.070404, 136.0], [281.006714, 179.0], [300.045502, 82.0], [304.992889, 27.0], [309.009003, 27.0], [322.953003, 27.0], [339.150696, 27.0], [339.969086, 27.0], [341.021912, 921.0], [371.04129, 54.0], [379.059204, 27.0], [382.858307, 54.0], [383.039795, 109.0], [385.014496, 54.0], [394.994598, 27.0], [400.91571, 27.0], [401.050812, 54.0], [407.036804, 27.0], [412.875702, 27.0], [425.034698, 54.0], [442.975189, 82.0], [461.063202, 54.0], [474.957092, 27.0], [481.068604, 27.0], [484.892212, 27.0], [488.970215, 27.0], [496.97699, 27.0], [503.083008, 342.0], [512.253174, 27.0], [520.902893, 27.0], [527.008606, 54.0], [540.927124, 27.0], [545.09613, 82.0], [563.085083, 82.0], [593.108582, 27.0], [622.964478, 27.0], [623.111816, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 194.0957 Da; putative annotation: N/A; putative formula: C12H10N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC134:scan:544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344044", "EXTRACTSCAN": "22505", "SCANS": "22505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-4931000000-c7f6d413acaf0a447824"}, "peaks": [[51.779598, 41.0], [51.816101, 37.0], [59.012299, 334.0], [63.003601, 48.0], [68.9944, 107.0], [69.807297, 51.0], [71.012604, 77.0], [81.163002, 57.0], [85.028, 194.0], [88.0653, 50.0], [91.9077, 65.0], [99.007004, 56.0], [99.9245, 59.0], [100.870399, 52.0], [101.023003, 334.0], [112.984299, 541.0], [121.028198, 344.0], [127.701401, 59.0], [134.893997, 82.0], [150.979797, 87.0], [160.841003, 371.0], [162.838303, 76.0], [163.060394, 569.0], [169.125793, 50.0], [198.649994, 48.0], [297.134491, 999.0], [298.138489, 73.0], [329.2323, 202.0], [352.687714, 59.0], [357.062714, 94.0], [357.229401, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 256.204 Da; putative annotation: N/A; putative formula: C15H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:15M.N4:scan:7721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344045", "EXTRACTSCAN": "22506", "SCANS": "22506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-02fa78e60f908093b47b"}, "peaks": [[134.060898, 999.0], [134.064499, 293.0], [152.071594, 270.0], [178.048904, 276.0], [178.052994, 229.0], [390.263092, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 55.9898 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_NQ_CY:scan:2056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344046", "EXTRACTSCAN": "22507", "SCANS": "22507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-067i-0090000000-fcd4860a43d686c1a9d2"}, "peaks": [[53.750198, 12.0], [64.000603, 12.0], [72.770103, 12.0], [107.256302, 10.0], [108.698601, 12.0], [116.240196, 11.0], [135.142593, 12.0], [189.000702, 21.0], [199.009705, 15.0], [200.016907, 224.0], [203.016296, 36.0], [215.004105, 999.0], [220.417404, 48.0], [228.011703, 31.0], [229.019806, 76.0], [230.027603, 762.0], [256.006989, 558.0], [258.975494, 83.0], [274.017487, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 920.5526 Da; putative annotation: N/A; putative formula: C60H76N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1113.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344047", "EXTRACTSCAN": "22508", "SCANS": "22508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-2905000060-fb3d5cc7e1974ae9c913"}, "peaks": [[79.486298, 30.0], [85.029701, 213.0], [87.008698, 63.0], [89.024399, 57.0], [92.172302, 34.0], [95.013901, 53.0], [99.009003, 87.0], [99.392998, 35.0], [101.024399, 40.0], [103.003799, 100.0], [113.024597, 753.0], [114.027901, 65.0], [114.861603, 35.0], [129.019699, 41.0], [131.035095, 67.0], [141.099396, 32.0], [157.014099, 47.0], [175.025299, 216.0], [177.6418, 31.0], [184.964203, 37.0], [193.035797, 564.0], [194.039795, 52.0], [214.872299, 41.0], [221.189896, 53.0], [280.6651, 32.0], [289.056396, 62.0], [304.130798, 38.0], [351.0578, 999.0], [352.061096, 280.0], [374.826904, 34.0], [442.942596, 37.0], [556.289673, 37.0], [557.289917, 39.0], [694.186218, 40.0], [801.372681, 34.0], [823.41748, 557.0], [824.419922, 855.0], [825.422485, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 25.989 Da; putative annotation: N/A; putative formula: H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "134.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048157TP48_2Philic_P3b2_01_14244:scan:692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344048", "EXTRACTSCAN": "22509", "SCANS": "22509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9000000000-74d350740b349d94dfe2"}, "peaks": [[23.925301, 56.0], [25.083, 156.0], [30.0965, 50.0], [30.1329, 50.0], [30.2267, 50.0], [30.459101, 50.0], [31.408501, 50.0], [31.790501, 50.0], [32.025299, 50.0], [32.419201, 50.0], [33.486099, 50.0], [34.001202, 50.0], [34.056499, 50.0], [34.6782, 50.0], [35.345901, 50.0], [35.668999, 50.0], [36.212799, 50.0], [36.439602, 50.0], [37.224201, 50.0], [38.354099, 56.0], [38.952499, 50.0], [39.034401, 50.0], [39.118401, 50.0], [39.2738, 56.0], [39.4076, 50.0], [40.1632, 50.0], [40.457298, 50.0], [40.718102, 50.0], [41.100201, 50.0], [41.9991, 982.0], [42.027401, 50.0], [42.374401, 50.0], [42.811298, 84.0], [42.995098, 446.0], [43.664001, 56.0], [45.3904, 50.0], [45.557701, 50.0], [46.5714, 50.0], [47.577099, 50.0], [49.3069, 50.0], [64.571098, 56.0], [65.014999, 999.0], [65.302101, 123.0], [79.961403, 324.0], [90.009201, 932.0], [90.567299, 67.0], [92.025398, 603.0], [93.022102, 223.0], [101.053497, 89.0], [117.918999, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 666.4845 Da; putative annotation: N/A; putative formula: C39H58N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:2417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344049", "EXTRACTSCAN": "22510", "SCANS": "22510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-4193000051-784b517b103696624d0e"}, "peaks": [[65.306602, 22.0], [78.957497, 865.0], [80.341698, 23.0], [85.695999, 19.0], [86.791298, 21.0], [91.925201, 21.0], [95.283302, 34.0], [96.968002, 143.0], [97.825302, 24.0], [112.9842, 50.0], [116.591599, 25.0], [152.994705, 356.0], [203.162796, 26.0], [223.000702, 179.0], [241.011398, 673.0], [242.012299, 24.0], [255.232895, 999.0], [256.237213, 140.0], [259.0224, 51.0], [259.244385, 44.0], [297.036591, 48.0], [303.233093, 526.0], [304.237488, 110.0], [315.052887, 29.0], [391.225891, 163.0], [392.227692, 32.0], [553.28009, 148.0], [571.287476, 33.0], [601.278076, 27.0], [629.79541, 30.0], [857.519226, 852.0], [858.522217, 377.0], [925.509583, 409.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE20 (delta mass: 109.9987 Da; putative annotation: N/A; putative formula: CH-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Sept_m20:scan:813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344050", "EXTRACTSCAN": "22511", "SCANS": "22511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-010a-9500000000-18ab62a0686ff8559893"}, "peaks": [[69.493301, 421.0], [69.497398, 130.0], [78.954903, 210.0], [79.953102, 202.0], [80.961403, 86.0], [85.026199, 52.0], [87.005898, 641.0], [89.021599, 68.0], [90.913002, 48.0], [92.423203, 49.0], [96.958702, 59.0], [98.060204, 962.0], [102.449402, 42.0], [109.623901, 52.0], [110.0439, 44.0], [112.984703, 77.0], [124.006401, 63.0], [124.553596, 40.0], [126.055298, 42.0], [128.034103, 206.0], [144.943893, 71.0], [155.2556, 45.0], [170.044998, 999.0], [192.026901, 93.0], [290.088593, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 320.2351 Da; putative annotation: N/A; putative formula: C20H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:7048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344051", "EXTRACTSCAN": "22512", "SCANS": "22512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9302030000-0e321dcf8db33c34ee7c"}, "peaks": [[50.322601, 152.0], [51.115299, 128.0], [56.9687, 138.0], [57.9939, 148.0], [59.012501, 287.0], [61.369999, 141.0], [68.713699, 159.0], [71.012604, 155.0], [72.991501, 235.0], [75.007103, 266.0], [82.884102, 178.0], [85.028099, 438.0], [102.252602, 187.0], [113.023102, 379.0], [129.263504, 165.0], [141.520294, 163.0], [171.028595, 166.0], [337.237213, 557.0], [497.049988, 186.0], [513.26593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 118.082 Da; putative annotation: N/A; putative formula: C3H10N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S3_W1:scan:737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344052", "EXTRACTSCAN": "22513", "SCANS": "22513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06yc-9700000000-e7642ad5879c6eb553b8"}, "peaks": [[59.014099, 919.0], [61.990398, 19.0], [71.012901, 715.0], [73.030602, 186.0], [80.966698, 65.0], [85.030502, 257.0], [87.009102, 23.0], [89.023804, 999.0], [91.055298, 949.0], [92.054001, 209.0], [101.0252, 232.0], [103.038803, 74.0], [115.042603, 130.0], [116.034103, 209.0], [117.037697, 144.0], [118.040802, 105.0], [119.036003, 79.0], [119.043098, 132.0], [121.030899, 107.0], [127.045303, 82.0], [129.016296, 55.0], [129.056702, 165.0], [135.048599, 113.0], [136.044601, 113.0], [145.0495, 102.0], [162.067993, 46.0], [163.006195, 310.0], [163.041, 588.0], [163.064102, 356.0], [164.032806, 62.0], [165.021698, 31.0], [171.105698, 95.0], [179.067703, 97.0], [191.061096, 235.0], [191.077194, 101.0], [237.093307, 149.0], [327.042511, 329.0], [327.114807, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 877.5706 Da; putative annotation: N/A; putative formula: C52H79NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1026.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:6155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344053", "EXTRACTSCAN": "22514", "SCANS": "22514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5921120000-b4b9159bdccefc1b3363"}, "peaks": [[71.012199, 443.0], [73.832397, 195.0], [85.028099, 278.0], [89.023003, 999.0], [101.023003, 932.0], [101.084999, 190.0], [111.862297, 199.0], [113.0233, 849.0], [119.033897, 277.0], [131.033798, 256.0], [148.991104, 182.0], [170.878006, 199.0], [191.056, 271.0], [229.515793, 183.0], [251.201294, 331.0], [254.634003, 182.0], [268.225006, 215.0], [300.55069, 216.0], [304.756592, 171.0], [394.772614, 196.0], [402.133301, 215.0], [426.316986, 218.0], [488.116486, 204.0], [523.670593, 228.0], [538.168274, 239.0], [561.536316, 244.0], [571.03772, 207.0], [727.406921, 227.0], [813.628601, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1322.1358 Da; putative annotation: N/A; putative formula: C60H139N25O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1501.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SPC-WM_n:scan:5161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344054", "EXTRACTSCAN": "22515", "SCANS": "22515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il9-3940010200-34e57633aa92d7a32830"}, "peaks": [[89.023598, 902.0], [90.778503, 124.0], [101.023499, 999.0], [104.425598, 113.0], [113.023399, 516.0], [119.034599, 251.0], [121.608398, 119.0], [143.033997, 181.0], [161.044907, 202.0], [214.979004, 321.0], [221.313599, 103.0], [281.249695, 660.0], [338.491699, 121.0], [399.374207, 138.0], [564.536072, 243.0], [565.539612, 189.0], [705.632996, 128.0], [726.594116, 251.0], [727.589478, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 115.0631 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:2595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344055", "EXTRACTSCAN": "22516", "SCANS": "22516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0971000000-0816ab5ff63c7e5cb182"}, "peaks": [[78.917297, 39.0], [79.955803, 16.0], [114.054497, 211.0], [116.049103, 999.0], [128.070801, 10.0], [130.085907, 60.0], [132.043701, 18.0], [140.069901, 16.0], [144.0439, 14.0], [146.059296, 12.0], [157.075806, 14.0], [174.054901, 15.0], [176.996094, 12.0], [182.047607, 27.0], [196.063293, 18.0], [214.073502, 15.0], [216.988998, 20.0], [229.134399, 67.0], [229.154495, 16.0], [232.900604, 192.0], [232.922607, 14.0], [232.983398, 17.0], [239.118896, 116.0], [240.990601, 11.0], [257.129211, 636.0], [280.982697, 18.0], [283.228699, 27.0], [300.989014, 38.0], [301.118408, 57.0], [301.204407, 18.0], [301.237793, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyldopa (delta mass: 17.9201 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060067:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344056", "EXTRACTSCAN": "22517", "SCANS": "22517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2960000000-3c4664ad5b00756139a7"}, "peaks": [[58.425201, 19.0], [58.430401, 27.0], [58.4347, 36.0], [58.436298, 34.0], [58.439201, 54.0], [58.442001, 24.0], [58.451, 19.0], [58.4533, 20.0], [79.957397, 81.0], [80.965103, 70.0], [85.142197, 19.0], [89.979103, 19.0], [92.5653, 20.0], [98.155602, 17.0], [99.055397, 19.0], [104.6036, 19.0], [105.532898, 20.0], [106.3908, 22.0], [107.105698, 17.0], [113.035797, 19.0], [124.709297, 25.0], [131.324905, 18.0], [131.473495, 42.0], [131.479202, 65.0], [131.485794, 76.0], [131.491699, 62.0], [131.497192, 41.0], [131.505096, 21.0], [131.509201, 25.0], [133.561996, 21.0], [136.903397, 19.0], [146.024506, 189.0], [148.040207, 582.0], [149.043198, 35.0], [152.8927, 19.0], [156.4935, 18.0], [159.246002, 19.0], [164.035202, 40.0], [164.455505, 18.0], [166.087402, 39.0], [176.782196, 19.0], [183.113693, 136.0], [185.216599, 19.0], [198.748901, 18.0], [198.783203, 19.0], [199.7323, 22.0], [208.397797, 19.0], [210.076797, 999.0], [211.080002, 110.0], [227.877899, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_15b_NEG:scan:2550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344057", "EXTRACTSCAN": "22518", "SCANS": "22518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0940000000-292d2b9ead33fd87f086"}, "peaks": [[78.957802, 26.0], [79.956299, 51.0], [80.916, 11.0], [80.964203, 26.0], [96.959099, 10.0], [130.065094, 49.0], [146.060394, 92.0], [160.075806, 12.0], [188.071106, 999.0], [221.442993, 11.0], [268.028687, 498.0], [268.082214, 25.0], [268.162598, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 828.3555 Da; putative annotation: N/A; putative formula: C40H48N10O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1021.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:blank-final:scan:6962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344058", "EXTRACTSCAN": "22519", "SCANS": "22519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8900100014-46b6b65bd61a84ad8c43"}, "peaks": [[71.012398, 197.0], [72.991501, 390.0], [75.007301, 139.0], [85.027802, 340.0], [92.107201, 188.0], [92.112099, 207.0], [113.023201, 999.0], [133.013306, 183.0], [154.995102, 398.0], [175.024307, 186.0], [193.034393, 271.0], [255.018906, 171.0], [439.318695, 218.0], [476.106903, 139.0], [861.386475, 425.0], [917.364929, 217.0], [919.388672, 190.0], [965.282898, 304.0], [977.397583, 391.0], [1021.395874, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 60.1529 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085506:UDN_BG_A_C_OHSU067_L_017_NEG_15Mar17_Lola-WCSH7906:scan:1425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344059", "EXTRACTSCAN": "22520", "SCANS": "22520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0109000000-09595458d84ab1a06cc6"}, "peaks": [[95.1539, 54.0], [110.116997, 50.0], [115.142197, 31.0], [129.018494, 48.0], [133.017105, 79.0], [143.157104, 43.0], [151.270401, 40.0], [165.185104, 24.0], [170.162003, 40.0], [171.005997, 119.0], [185.174103, 29.0], [186.255798, 50.0], [192.251404, 40.0], [199.137802, 63.0], [211.189499, 28.0], [229.071396, 38.0], [247.060898, 41.0], [263.170807, 37.0], [268.428009, 40.0], [271.266693, 83.0], [283.360413, 42.0], [297.100494, 45.0], [299.427795, 28.0], [301.118988, 34.0], [311.263885, 73.0], [316.99881, 61.0], [318.603088, 598.0], [319.370789, 74.0], [320.10141, 32.0], [327.393799, 31.0], [328.947388, 52.0], [331.8461, 23.0], [335.04071, 310.0], [335.787506, 96.0], [339.135193, 56.0], [341.172485, 75.0], [349.255005, 60.0], [355.295685, 32.0], [356.154999, 59.0], [357.1698, 999.0], [359.073608, 29.0], [371.298492, 75.0], [373.298889, 222.0], [381.01059, 43.0], [383.148804, 163.0], [385.227692, 113.0], [388.405396, 38.0], [399.132202, 256.0], [400.337494, 70.0], [416.474487, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 973.7079 Da; putative annotation: N/A; putative formula: C53H99NO14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1152.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC28_MSMS_950_2000:scan:3545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344060", "EXTRACTSCAN": "22521", "SCANS": "22521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0910000000-a1e5e84d5b26cbd79f08"}, "peaks": [[89.024002, 197.0], [101.024399, 283.0], [112.986099, 48.0], [113.024696, 67.0], [119.035103, 61.0], [140.044907, 38.0], [142.725098, 38.0], [143.035004, 165.0], [143.607803, 44.0], [155.035202, 37.0], [161.046005, 265.0], [162.0737, 40.0], [169.880997, 40.0], [179.056, 269.0], [193.874496, 42.0], [201.277496, 38.0], [221.066895, 228.0], [224.836899, 47.0], [242.519302, 40.0], [260.12439, 42.0], [263.076508, 59.0], [475.559113, 41.0], [497.287292, 43.0], [511.361786, 47.0], [620.591919, 71.0], [782.652405, 79.0], [1106.539185, 64.0], [1106.755859, 999.0], [1107.765747, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 87.1665 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta16_0HRS_B_LIPID_116_NEG_19Apr16_Legolas_HSS-T3_A925:scan:2981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344061", "EXTRACTSCAN": "22522", "SCANS": "22522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugi-1690000000-5f77992851757c4e54eb"}, "peaks": [[99.133102, 264.0], [134.096802, 184.0], [158.338593, 351.0], [171.1521, 221.0], [182.089905, 489.0], [209.269608, 144.0], [211.195694, 94.0], [225.282501, 263.0], [227.0354, 348.0], [251.259506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 508.3043 Da; putative annotation: N/A; putative formula: C28H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344062", "EXTRACTSCAN": "22523", "SCANS": "22523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03km-8910000000-f54734139cad288b1c10"}, "peaks": [[57.033699, 126.0], [59.012798, 248.0], [68.994598, 493.0], [69.033501, 145.0], [71.012703, 246.0], [72.992104, 253.0], [73.028603, 195.0], [75.007797, 105.0], [83.049202, 203.0], [85.028397, 424.0], [87.007698, 258.0], [87.044197, 143.0], [95.012604, 121.0], [96.958603, 127.0], [97.027901, 126.0], [97.064201, 94.0], [99.0075, 537.0], [99.044098, 213.0], [99.768204, 98.0], [101.023201, 105.0], [107.048698, 119.0], [109.028397, 113.0], [111.044098, 115.0], [112.984703, 999.0], [113.023399, 228.0], [119.049202, 147.0], [123.044998, 136.0], [123.081497, 125.0], [125.060501, 129.0], [131.376907, 101.0], [141.018402, 521.0], [141.857407, 91.0], [149.022202, 124.0], [149.058594, 98.0], [151.038193, 117.0], [159.0298, 132.0], [161.590698, 110.0], [163.039307, 229.0], [176.567596, 100.0], [179.070801, 122.0], [191.070801, 110.0], [197.8134, 100.0], [219.140396, 104.0], [220.751907, 281.0], [220.7733, 112.0], [275.127014, 94.0], [289.145905, 176.0], [507.296112, 232.0], [543.580078, 108.0], [559.048706, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 65.9921 Da; putative annotation: N/A; putative formula: C4H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A8_Peach_Peach1:scan:2168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344063", "EXTRACTSCAN": "22524", "SCANS": "22524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-2910000000-c5167679d0ec8c7d3dbd"}, "peaks": [[62.9884, 13.0], [65.997803, 12.0], [91.018799, 388.0], [113.021301, 20.0], [119.014, 12.0], [128.050995, 34.0], [144.044998, 421.0], [145.029007, 279.0], [154.030106, 19.0], [155.037796, 12.0], [157.010193, 25.0], [172.041595, 999.0], [238.031906, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYROSINE (delta mass: 118.04 Da; putative annotation: N/A; putative formula: C2H7N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081048:OMICS_WCT001_mock_1d_3_Lipid_041_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344064", "EXTRACTSCAN": "22525", "SCANS": "22525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0924000000-c689008cda672b17ea2b"}, "peaks": [[98.828903, 54.0], [99.008698, 127.0], [106.648102, 54.0], [106.660004, 63.0], [117.247398, 54.0], [125.235802, 60.0], [131.035202, 168.0], [134.047394, 999.0], [135.050507, 331.0], [137.271103, 65.0], [141.017593, 123.0], [147.215805, 55.0], [147.887604, 58.0], [156.041107, 66.0], [193.429794, 52.0], [203.242599, 53.0], [223.745407, 55.0], [232.703796, 54.0], [253.273193, 61.0], [268.097412, 146.0], [275.319092, 72.0], [280.0401, 60.0], [327.207001, 62.0], [327.257812, 130.0], [328.08371, 254.0], [328.133087, 107.0], [328.154785, 96.0], [328.248505, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 864.4488 Da; putative annotation: N/A; putative formula: C55H52N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:2940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344065", "EXTRACTSCAN": "22526", "SCANS": "22526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h3i-9400000000-4aa496f6a6609cf165f7"}, "peaks": [[70.711098, 152.0], [71.012299, 731.0], [72.991699, 431.0], [75.007202, 352.0], [82.948402, 183.0], [82.952599, 999.0], [84.617302, 146.0], [85.028198, 977.0], [89.023102, 588.0], [89.921501, 192.0], [95.012398, 275.0], [97.028198, 182.0], [99.007301, 384.0], [101.022903, 831.0], [111.271698, 148.0], [113.022797, 804.0], [131.033203, 174.0], [153.017105, 199.0], [154.994705, 248.0], [161.044296, 320.0], [221.065598, 256.0], [302.352509, 184.0], [350.893188, 198.0], [527.754822, 169.0], [546.72937, 165.0], [745.103088, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 256.2034 Da; putative annotation: N/A; putative formula: C15H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344066", "EXTRACTSCAN": "22527", "SCANS": "22527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-8381900000-fc9c98fb209d9a6dde0b"}, "peaks": [[51.535702, 21.0], [51.592999, 19.0], [52.9744, 17.0], [53.731201, 17.0], [57.853298, 22.0], [59.013302, 327.0], [60.028702, 24.0], [71.013397, 219.0], [71.232498, 24.0], [73.029099, 43.0], [85.029297, 117.0], [89.0243, 119.0], [101.0242, 35.0], [130.540497, 22.0], [140.071793, 66.0], [170.361298, 26.0], [194.103607, 223.0], [227.201797, 481.0], [240.2332, 485.0], [282.245209, 56.0], [326.270599, 62.0], [350.276611, 27.0], [359.816315, 33.0], [386.289703, 50.0], [404.301605, 999.0], [436.781799, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Glu (delta mass: 204.075 Da; putative annotation: N/A; putative formula: C9H19O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:4990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344067", "EXTRACTSCAN": "22528", "SCANS": "22528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-6910000000-67b123f486d4cbde625c"}, "peaks": [[74.0214, 53.0], [74.022003, 89.0], [74.022697, 168.0], [74.0233, 409.0], [74.023903, 721.0], [74.024498, 999.0], [74.025101, 851.0], [74.025703, 499.0], [74.026299, 158.0], [82.028198, 79.0], [82.0289, 154.0], [82.029602, 235.0], [82.030296, 232.0], [82.030998, 141.0], [82.0317, 56.0], [84.0439, 59.0], [84.044601, 96.0], [84.045403, 102.0], [84.046097, 63.0], [85.039597, 107.0], [85.040398, 168.0], [85.0411, 177.0], [85.041801, 114.0], [128.030594, 95.0], [128.031998, 288.0], [128.033401, 577.0], [128.034698, 883.0], [128.036102, 870.0], [128.037506, 548.0], [128.038895, 248.0], [141.062698, 97.0], [141.064301, 233.0], [141.065903, 384.0], [141.067505, 446.0], [141.069107, 314.0], [141.070694, 168.0], [185.048401, 69.0], [185.050797, 241.0], [185.053207, 521.0], [185.055496, 824.0], [185.057907, 860.0], [185.060303, 564.0], [185.062698, 277.0], [185.065094, 71.0], [203.061905, 151.0], [203.064697, 270.0], [203.067398, 365.0], [203.070206, 295.0], [203.072906, 173.0], [203.075699, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 142.0786 Da; putative annotation: N/A; putative formula: C11H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301332_JF_TARA_TREC_SPE_DOM_007_Z00_PPL_2_Neg:scan:1110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344068", "EXTRACTSCAN": "22529", "SCANS": "22529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9810110000-747fc4bc949da188b390"}, "peaks": [[57.033699, 338.0], [59.012901, 689.0], [69.033699, 205.0], [71.012901, 253.0], [71.0495, 193.0], [72.992104, 681.0], [73.028603, 592.0], [75.007797, 196.0], [79.956398, 356.0], [80.964203, 490.0], [83.049301, 281.0], [85.028503, 379.0], [87.007698, 495.0], [95.049301, 293.0], [96.959099, 234.0], [97.028397, 255.0], [97.064903, 261.0], [99.0075, 363.0], [99.044098, 265.0], [101.023598, 244.0], [107.0495, 252.0], [109.028603, 224.0], [109.064697, 265.0], [111.008003, 285.0], [111.044197, 382.0], [113.023697, 298.0], [121.065201, 256.0], [123.044601, 352.0], [125.023804, 319.0], [125.059898, 239.0], [127.0392, 216.0], [135.080795, 248.0], [137.059998, 277.0], [139.039597, 282.0], [139.075394, 200.0], [147.080994, 271.0], [149.060501, 249.0], [151.039597, 194.0], [151.075806, 243.0], [159.0811, 202.0], [163.075806, 315.0], [185.097107, 196.0], [187.076202, 214.0], [189.092606, 198.0], [203.108002, 193.0], [218.445801, 217.0], [218.4729, 363.0], [423.169891, 200.0], [467.160004, 577.0], [511.158508, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 84.0576 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_60:scan:1951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344069", "EXTRACTSCAN": "22530", "SCANS": "22530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9500000000-d76451cce8b9335d9935"}, "peaks": [[57.034302, 999.0], [57.037601, 55.0], [59.0135, 742.0], [69.034203, 80.0], [71.013496, 103.0], [71.049896, 62.0], [72.992798, 122.0], [73.029297, 58.0], [79.055, 40.0], [79.957397, 33.0], [80.965103, 40.0], [81.034203, 39.0], [82.029701, 29.0], [83.013802, 32.0], [83.049896, 265.0], [85.029198, 603.0], [85.065903, 50.0], [87.008499, 596.0], [87.044899, 235.0], [95.050003, 138.0], [97.029297, 54.0], [97.065598, 176.0], [99.044899, 646.0], [101.024002, 116.0], [109.065598, 129.0], [111.0448, 927.0], [111.0811, 171.0], [113.024101, 111.0], [113.060402, 110.0], [123.081299, 38.0], [125.097298, 49.0], [127.039703, 201.0], [127.076698, 48.0], [129.055603, 91.0], [135.081299, 95.0], [137.060501, 91.0], [139.076401, 51.0], [145.051605, 43.0], [151.076294, 65.0], [153.091904, 203.0], [155.071198, 91.0], [157.050598, 143.0], [169.086594, 86.0], [171.066299, 51.0], [173.045502, 41.0], [197.081894, 106.0], [199.061707, 32.0], [215.092606, 364.0], [241.072403, 63.0], [259.083099, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 97.0526 Da; putative annotation: N/A; putative formula: C5H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344070", "EXTRACTSCAN": "22531", "SCANS": "22531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z9-5920000000-7ad8c0bb03bbb2d6666a"}, "peaks": [[51.262798, 159.0], [59.012798, 293.0], [68.7705, 149.0], [71.012802, 254.0], [72.992104, 324.0], [88.636703, 150.0], [89.023201, 273.0], [99.976501, 141.0], [101.023697, 263.0], [105.018204, 310.0], [107.975502, 135.0], [114.055298, 543.0], [128.0345, 213.0], [130.086502, 999.0], [134.066696, 207.0], [156.064697, 205.0], [174.629196, 134.0], [218.066696, 230.0], [276.076691, 221.0], [276.107086, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 386.1933 Da; putative annotation: N/A; putative formula: C24H26N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:10714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344071", "EXTRACTSCAN": "22532", "SCANS": "22532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmj-5934000000-25958714a15dc258b849"}, "peaks": [[53.2029, 113.0], [56.801899, 120.0], [59.013199, 572.0], [71.013496, 968.0], [79.9216, 125.0], [87.422096, 127.0], [87.567398, 132.0], [89.024101, 447.0], [101.024498, 389.0], [107.431801, 163.0], [109.887299, 136.0], [113.024597, 326.0], [119.035103, 222.0], [121.029198, 141.0], [128.691193, 126.0], [131.035004, 300.0], [139.002701, 147.0], [153.917603, 138.0], [159.066299, 161.0], [161.045395, 293.0], [167.462402, 136.0], [169.014099, 289.0], [180.042801, 400.0], [189.091904, 200.0], [195.065994, 837.0], [210.054703, 156.0], [211.133896, 177.0], [225.076904, 393.0], [256.54129, 157.0], [257.130707, 149.0], [267.611115, 154.0], [271.024902, 318.0], [285.025604, 151.0], [299.014709, 185.0], [300.027588, 999.0], [335.346893, 168.0], [335.833191, 161.0], [339.124512, 309.0], [341.138489, 176.0], [355.1763, 621.0], [412.468994, 186.0], [424.204987, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 203.1129 Da; putative annotation: N/A; putative formula: C5H13N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344072", "EXTRACTSCAN": "22533", "SCANS": "22533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-1901000000-fb03554e2c74c579ebd8"}, "peaks": [[91.055199, 514.0], [107.037498, 29.0], [116.016602, 76.0], [122.060402, 313.0], [130.087204, 129.0], [130.103195, 129.0], [135.046707, 165.0], [142.090698, 68.0], [150.054901, 834.0], [157.099899, 178.0], [166.051498, 347.0], [168.065994, 999.0], [170.101807, 37.0], [195.104904, 158.0], [208.064697, 143.0], [222.128998, 127.0], [249.137604, 90.0], [327.212585, 257.0], [371.242615, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 124.0162 Da; putative annotation: N/A; putative formula: C6H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:3394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344073", "EXTRACTSCAN": "22534", "SCANS": "22534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9210000000-10ce14d859debfeabbbe"}, "peaks": [[55.018002, 40.0], [57.0336, 75.0], [59.012798, 63.0], [61.983601, 23.0], [61.984699, 13.0], [61.987301, 680.0], [69.033699, 22.0], [71.0093, 13.0], [71.012802, 999.0], [72.465103, 17.0], [73.028503, 238.0], [83.012901, 103.0], [85.028503, 522.0], [86.814697, 16.0], [88.039299, 78.0], [89.023399, 78.0], [95.012703, 21.0], [99.007797, 125.0], [101.0233, 142.0], [101.719002, 18.0], [112.864601, 16.0], [113.0233, 110.0], [115.002701, 79.0], [128.034698, 20.0], [131.034103, 262.0], [135.030304, 24.0], [149.045502, 27.0], [157.097397, 218.0], [158.081894, 40.0], [201.123703, 108.0], [209.0923, 21.0], [229.119293, 72.0], [234.018295, 20.0], [255.099792, 20.0], [255.134201, 20.0], [273.061707, 168.0], [273.106995, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 212.0848 Da; putative annotation: N/A; putative formula: C7H12N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F3_neg_1:scan:2609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344074", "EXTRACTSCAN": "22535", "SCANS": "22535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910010000-a67469cd1abbaa89b9d4"}, "peaks": [[57.033298, 291.0], [59.012798, 392.0], [71.012703, 233.0], [72.991997, 470.0], [73.028503, 999.0], [75.007599, 350.0], [78.958, 293.0], [79.9562, 427.0], [80.963997, 551.0], [81.033203, 223.0], [83.012901, 255.0], [85.028503, 329.0], [87.007896, 349.0], [95.049301, 341.0], [97.028397, 330.0], [99.007599, 364.0], [99.044197, 275.0], [100.932701, 185.0], [101.023499, 309.0], [107.049202, 239.0], [109.065002, 266.0], [111.007698, 248.0], [111.043999, 264.0], [113.023598, 280.0], [115.919296, 360.0], [116.927299, 494.0], [121.064903, 277.0], [123.044197, 310.0], [125.023102, 285.0], [125.059303, 221.0], [129.0186, 264.0], [135.044098, 239.0], [137.060104, 253.0], [139.039398, 345.0], [149.059799, 266.0], [151.038895, 205.0], [151.075302, 229.0], [153.055298, 276.0], [160.841095, 428.0], [161.059906, 189.0], [162.838303, 193.0], [165.054794, 249.0], [179.070404, 205.0], [201.091904, 191.0], [220.750397, 851.0], [229.086304, 220.0], [243.102097, 273.0], [329.141205, 193.0], [509.208313, 227.0], [553.204712, 672.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 30.0096 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:10:scan:2850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344075", "EXTRACTSCAN": "22536", "SCANS": "22536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff0-0910000000-46da095771b55012f544"}, "peaks": [[71.4049, 26.0], [97.030602, 55.0], [102.214897, 25.0], [104.051697, 373.0], [118.068199, 29.0], [120.5867, 25.0], [130.066605, 999.0], [132.045807, 378.0], [146.061005, 572.0], [160.039703, 45.0], [174.054199, 829.0], [179.4758, 27.0], [184.899597, 27.0], [186.055496, 35.0], [204.065506, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 204.1515 Da; putative annotation: N/A; putative formula: C14H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_02_serum_01_1772:scan:2366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344076", "EXTRACTSCAN": "22537", "SCANS": "22537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6900000000-cef1b31cc7e342e4f49d"}, "peaks": [[57.0345, 22.0], [58.005798, 12.0], [59.013699, 303.0], [65.039597, 10.0], [69.0345, 34.0], [71.013702, 240.0], [71.050102, 26.0], [73.029404, 261.0], [81.0345, 32.0], [83.050102, 140.0], [85.029404, 31.0], [93.0345, 19.0], [95.050102, 45.0], [97.029404, 12.0], [99.044998, 127.0], [101.0606, 31.0], [106.042397, 13.0], [109.065804, 25.0], [111.044998, 59.0], [111.081497, 14.0], [113.060799, 14.0], [115.039902, 411.0], [123.045097, 22.0], [125.097099, 13.0], [127.040001, 33.0], [127.076302, 41.0], [129.055603, 14.0], [134.073593, 19.0], [135.081406, 15.0], [139.076401, 11.0], [139.112793, 27.0], [141.055801, 13.0], [145.050598, 999.0], [149.097, 13.0], [155.071304, 17.0], [157.087006, 16.0], [173.468796, 15.0], [179.071396, 14.0], [179.144196, 18.0], [187.149094, 10.0], [202.078796, 16.0], [205.159698, 143.0], [223.170303, 10.0], [351.21759, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 356.1366 Da; putative annotation: N/A; putative formula: C21H25OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344077", "EXTRACTSCAN": "22538", "SCANS": "22538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-5549500000-b0b945d3d8faccf2a813"}, "peaks": [[53.8587, 49.0], [57.2159, 49.0], [59.013901, 424.0], [67.2435, 51.0], [68.995697, 59.0], [71.014, 306.0], [71.016998, 58.0], [73.029503, 104.0], [85.029503, 160.0], [89.024399, 139.0], [91.458603, 165.0], [101.024399, 96.0], [109.029503, 93.0], [113.0242, 79.0], [117.034798, 77.0], [118.066002, 64.0], [122.061302, 89.0], [132.0457, 120.0], [139.235199, 68.0], [144.045898, 133.0], [146.061295, 145.0], [160.041, 98.0], [172.041107, 113.0], [173.048599, 80.0], [174.056, 83.0], [190.050995, 89.0], [225.066299, 138.0], [238.111404, 94.0], [253.062897, 96.0], [253.134399, 125.0], [262.072388, 143.0], [267.077515, 80.0], [267.115112, 78.0], [281.094208, 124.0], [297.125885, 170.0], [325.120514, 125.0], [345.11441, 80.0], [355.130402, 769.0], [359.150299, 522.0], [367.130005, 179.0], [399.119598, 677.0], [401.135498, 155.0], [413.136993, 108.0], [431.146606, 999.0], [443.148193, 104.0], [500.077606, 83.0], [521.205627, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 550.1741 Da; putative annotation: N/A; putative formula: C25H34N4O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1053.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344078", "EXTRACTSCAN": "22539", "SCANS": "22539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0710091000-39d6c6509a577d231460"}, "peaks": [[101.023399, 54.0], [106.609802, 28.0], [113.023903, 48.0], [125.999496, 30.0], [127.182297, 34.0], [129.126495, 28.0], [161.044693, 75.0], [173.543396, 594.0], [179.054794, 126.0], [221.065704, 133.0], [265.197601, 42.0], [297.852814, 47.0], [492.614014, 51.0], [503.082214, 88.0], [503.160797, 999.0], [504.163788, 69.0], [549.162781, 54.0], [665.21167, 214.0], [914.968018, 46.0], [1007.319702, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-oxindole-3-acetic acid CollisionEnergy:102040 (delta mass: 116.9961 Da; putative annotation: N/A; putative formula: C5H-1N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_K:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344079", "EXTRACTSCAN": "22540", "SCANS": "22540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0910000000-b38c4d1a90185c536cc3"}, "peaks": [[56.518002, 13.0], [59.999199, 15.0], [73.184502, 15.0], [74.072403, 14.0], [87.008202, 35.0], [91.754097, 17.0], [96.9599, 108.0], [102.956596, 427.0], [112.985802, 36.0], [115.325996, 17.0], [115.379997, 17.0], [115.988602, 25.0], [118.066498, 20.0], [128.050705, 102.0], [131.037506, 33.0], [144.045395, 225.0], [146.061005, 470.0], [147.064301, 18.0], [152.996002, 18.0], [172.040695, 79.0], [174.956497, 30.0], [182.987503, 24.0], [190.050995, 999.0], [191.055206, 64.0], [208.697601, 17.0], [214.927307, 117.0], [220.935898, 19.0], [226.134399, 16.0], [231.578598, 18.0], [232.938797, 23.0], [248.011597, 34.0], [249.087708, 206.0], [252.175507, 21.0], [260.932007, 29.0], [278.9422, 34.0], [307.048187, 27.0], [307.122498, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 132.1407 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project08_P1_A_f335797d-1e69-4f7c-be3c-f83755c97870_L_003_NEG_12Dec17_Brandi-WCSH5813:scan:545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344080", "EXTRACTSCAN": "22541", "SCANS": "22541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0292000000-23ca34a44bfd03e5627f"}, "peaks": [[166.859299, 65.0], [193.053207, 305.0], [243.065598, 385.0], [265.005402, 177.0], [281.167694, 999.0], [307.159698, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 278.1365 Da; putative annotation: N/A; putative formula: C12H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344081", "EXTRACTSCAN": "22542", "SCANS": "22542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-5660900000-767a051f55716a911ff5"}, "peaks": [[52.352299, 16.0], [52.3545, 61.0], [53.587399, 18.0], [54.606899, 13.0], [57.034302, 18.0], [59.013401, 47.0], [67.804802, 16.0], [71.013603, 77.0], [72.993103, 31.0], [75.008598, 179.0], [80.382103, 18.0], [85.029404, 149.0], [86.361099, 18.0], [87.008202, 26.0], [88.267403, 18.0], [92.065399, 31.0], [95.013496, 40.0], [99.008698, 49.0], [101.0242, 56.0], [105.055496, 27.0], [113.0243, 417.0], [115.003304, 23.0], [117.018997, 36.0], [129.0186, 25.0], [157.014008, 49.0], [175.024506, 177.0], [183.159393, 19.0], [193.437195, 19.0], [199.603104, 22.0], [216.153793, 19.0], [295.088196, 26.0], [295.139801, 915.0], [337.152191, 64.0], [377.653809, 21.0], [409.17099, 107.0], [413.166199, 53.0], [427.181702, 23.0], [453.1586, 31.0], [471.102997, 33.0], [471.171997, 999.0], [471.241211, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 39.9481 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_M:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344082", "EXTRACTSCAN": "22543", "SCANS": "22543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2900000000-067a0bc15a718f59d042"}, "peaks": [[56.185799, 28.0], [58.609402, 34.0], [78.885101, 37.0], [80.9646, 44.0], [87.008499, 46.0], [89.226799, 37.0], [89.660103, 38.0], [92.995598, 92.0], [96.9599, 274.0], [104.634598, 37.0], [115.920403, 60.0], [117.037598, 42.0], [118.899597, 49.0], [126.903801, 126.0], [129.019608, 71.0], [147.044998, 288.0], [148.442596, 39.0], [154.898697, 366.0], [154.918503, 61.0], [158.987396, 91.0], [163.003906, 49.0], [164.071793, 999.0], [164.927704, 41.0], [165.075104, 62.0], [194.925201, 82.0], [201.882797, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (.+/-.)-11-Hydroxy-.DELTA.9-tetrahydrocannabinol (delta mass: 176.0327 Da; putative annotation: N/A; putative formula: C7H12OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060131:scan:3458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344083", "EXTRACTSCAN": "22544", "SCANS": "22544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-0319400000-23c9ce1441e057f48f76"}, "peaks": [[129.365601, 13.0], [131.067795, 11.0], [131.4189, 13.0], [131.461594, 29.0], [131.468903, 13.0], [131.478607, 33.0], [131.492203, 44.0], [131.497101, 34.0], [131.502396, 30.0], [131.506805, 53.0], [131.511703, 24.0], [131.516693, 66.0], [131.525299, 28.0], [131.531204, 17.0], [131.535202, 21.0], [144.3237, 11.0], [154.599503, 12.0], [159.809799, 11.0], [168.730499, 11.0], [175.025101, 23.0], [179.770203, 12.0], [197.494904, 12.0], [213.769501, 13.0], [213.937393, 11.0], [232.753998, 12.0], [299.200989, 203.0], [311.200897, 502.0], [329.211304, 999.0], [342.168213, 14.0], [352.79129, 13.0], [371.227203, 12.0], [434.56781, 13.0], [443.242706, 30.0], [445.740112, 10.0], [451.419403, 12.0], [469.221405, 72.0], [487.232697, 602.0], [495.092987, 13.0], [496.182098, 11.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 614.9752 Da; putative annotation: N/A; putative formula: C23H17N7O2S6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:4620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344084", "EXTRACTSCAN": "22545", "SCANS": "22545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5932000000-2940504dd1ec4476597f"}, "peaks": [[71.012398, 362.0], [72.9916, 362.0], [73.028, 81.0], [75.007202, 180.0], [79.955803, 235.0], [85.028, 627.0], [87.007202, 214.0], [89.022903, 124.0], [93.032997, 86.0], [95.012299, 134.0], [96.958603, 162.0], [99.007202, 172.0], [100.002701, 71.0], [102.955299, 95.0], [103.002098, 77.0], [112.9841, 163.0], [113.022903, 999.0], [114.091003, 189.0], [118.9645, 91.0], [127.049896, 397.0], [128.033798, 166.0], [131.034103, 68.0], [133.012802, 117.0], [145.060593, 358.0], [146.960098, 145.0], [154.994797, 122.0], [162.055099, 352.0], [163.039093, 100.0], [174.955399, 184.0], [175.024002, 217.0], [181.133804, 253.0], [184.036896, 143.0], [192.065598, 107.0], [193.033005, 101.0], [216.088196, 100.0], [218.013107, 99.0], [225.123993, 98.0], [243.134995, 797.0], [244.083694, 76.0], [244.137695, 107.0], [250.073898, 75.0], [287.100098, 114.0], [299.093201, 155.0], [311.020203, 95.0], [327.086395, 97.0], [355.081604, 68.0], [358.054688, 108.0], [360.069702, 483.0], [376.03241, 97.0], [399.127686, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 401.1123 Da; putative annotation: N/A; putative formula: C21H15N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344085", "EXTRACTSCAN": "22546", "SCANS": "22546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-047i-4931100000-563bcb3d2e3bccf5c2c0"}, "peaks": [[59.012402, 366.0], [82.980797, 117.0], [83.0121, 177.0], [85.027901, 299.0], [89.022797, 482.0], [91.791298, 238.0], [96.958504, 181.0], [100.931198, 143.0], [101.022697, 488.0], [110.034401, 436.0], [112.968498, 128.0], [113.022903, 613.0], [119.033401, 525.0], [128.608307, 130.0], [151.042801, 223.0], [161.0448, 291.0], [168.140305, 144.0], [179.054993, 569.0], [197.544907, 135.0], [204.9711, 149.0], [221.065704, 999.0], [225.4832, 170.0], [244.236099, 144.0], [248.738998, 133.0], [374.085388, 159.0], [383.118988, 533.0], [421.345886, 166.0], [430.741608, 144.0], [445.295898, 146.0], [494.135895, 142.0], [580.166626, 334.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 640.5436 Da; putative annotation: N/A; putative formula: C43H76O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.566000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_31_10:scan:7290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344086", "EXTRACTSCAN": "22547", "SCANS": "22547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lu-2292000000-3c058bab50f2d71be3c0"}, "peaks": [[64.622704, 12.0], [66.562599, 75.0], [66.564598, 150.0], [68.570801, 11.0], [78.957603, 312.0], [90.020103, 10.0], [92.421997, 11.0], [96.9683, 90.0], [105.713203, 12.0], [123.154297, 12.0], [134.984497, 12.0], [140.690002, 10.0], [152.995102, 441.0], [162.301407, 12.0], [178.4991, 16.0], [194.437393, 14.0], [207.657104, 13.0], [219.211304, 27.0], [219.645905, 13.0], [223.001297, 184.0], [241.011902, 752.0], [259.022491, 29.0], [273.258698, 121.0], [283.263702, 999.0], [297.037689, 70.0], [317.247986, 674.0], [324.678192, 15.0], [347.338806, 14.0], [419.257812, 60.0], [468.750488, 13.0], [554.397583, 12.0], [585.254517, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 764.3343 Da; putative annotation: N/A; putative formula: C41H52N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344087", "EXTRACTSCAN": "22548", "SCANS": "22548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w94-9600000000-92048864fe30c3153bb3"}, "peaks": [[54.057598, 177.0], [68.320099, 188.0], [71.012497, 211.0], [73.028099, 762.0], [75.373497, 169.0], [81.026398, 204.0], [86.772598, 199.0], [91.761497, 222.0], [91.868797, 238.0], [97.028297, 248.0], [101.023201, 999.0], [113.022697, 358.0], [161.0448, 342.0], [193.513, 215.0], [696.29657, 265.0], [855.816528, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 157.2049 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A5:scan:1757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344088", "EXTRACTSCAN": "22549", "SCANS": "22549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-9300001000-e3b3a571f1c6c91f29bb"}, "peaks": [[51.577999, 212.0], [52.444698, 241.0], [53.893002, 253.0], [53.980701, 223.0], [59.0131, 999.0], [63.126499, 267.0], [71.013397, 626.0], [71.204597, 248.0], [89.024101, 563.0], [101.024399, 366.0], [107.6408, 291.0], [120.386597, 317.0], [156.205795, 323.0], [165.710007, 271.0], [250.460602, 276.0], [333.442688, 314.0], [632.401428, 652.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 159.0305 Da; putative annotation: N/A; putative formula: C3H6N5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-03-ESIneg_01_30826:scan:412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344089", "EXTRACTSCAN": "22550", "SCANS": "22550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5839570000-4e24e8e45a44d2f9b197"}, "peaks": [[71.0159, 139.0], [73.304901, 133.0], [85.0299, 160.0], [87.0084, 172.0], [89.0242, 124.0], [89.170998, 51.0], [89.3582, 75.0], [101.027199, 112.0], [119.035797, 251.0], [119.205803, 78.0], [119.341904, 69.0], [132.048294, 172.0], [156.201004, 112.0], [175.866699, 57.0], [176.035995, 341.0], [248.060501, 151.0], [252.416794, 94.0], [252.720001, 103.0], [254.891296, 109.0], [338.09079, 869.0], [338.367004, 57.0], [339.032715, 145.0], [339.056702, 66.0], [341.101105, 91.0], [380.096985, 106.0], [440.118011, 429.0], [441.129395, 169.0], [441.199005, 57.0], [499.700104, 69.0], [499.829895, 78.0], [499.919403, 57.0], [500.144714, 999.0], [500.51059, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 384.1415 Da; putative annotation: N/A; putative formula: C16H12N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:11183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344090", "EXTRACTSCAN": "22551", "SCANS": "22551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016s-4902000000-7f853343d4189c8a7d44"}, "peaks": [[52.192299, 50.0], [59.013199, 55.0], [59.691799, 52.0], [60.540298, 64.0], [63.342899, 47.0], [63.948799, 60.0], [68.211601, 61.0], [69.210999, 53.0], [74.133003, 54.0], [74.470703, 59.0], [74.771301, 72.0], [76.8545, 58.0], [77.531197, 65.0], [79.126999, 62.0], [79.653999, 68.0], [81.9422, 58.0], [83.398102, 55.0], [84.499901, 58.0], [85.290802, 58.0], [85.562103, 62.0], [91.914597, 81.0], [99.569901, 63.0], [104.054497, 56.0], [112.4049, 68.0], [112.985703, 79.0], [121.029297, 196.0], [138.185806, 82.0], [141.050507, 60.0], [148.449005, 63.0], [150.031998, 156.0], [150.3573, 62.0], [165.055496, 999.0], [166.059006, 101.0], [195.065994, 873.0], [199.301605, 64.0], [205.086807, 139.0], [216.152206, 67.0], [231.834702, 71.0], [325.144806, 359.0], [327.124115, 221.0], [328.12619, 93.0], [445.453003, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 18.1049 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083535:OMICS_MHAE003_MOCK_12HRS_5_Lipid_020_NEG_17July17_Polaroid_HSST-T3-A923:scan:3136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344091", "EXTRACTSCAN": "22552", "SCANS": "22552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0079000000-e038d5f58bf136e5e822"}, "peaks": [[112.161499, 90.0], [207.113297, 253.0], [211.178207, 123.0], [221.098007, 72.0], [243.274704, 333.0], [261.372803, 225.0], [274.194305, 112.0], [275.114197, 76.0], [276.121887, 125.0], [279.273102, 429.0], [315.368286, 150.0], [318.020691, 931.0], [324.965393, 82.0], [343.153015, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 486.1578 Da; putative annotation: N/A; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098376_n:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344092", "EXTRACTSCAN": "22553", "SCANS": "22553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w9a-7921001000-243b4724fd2bf9b21ac7"}, "peaks": [[55.253101, 202.0], [57.059601, 211.0], [70.970299, 259.0], [71.639297, 286.0], [74.141602, 270.0], [80.315102, 267.0], [89.023003, 726.0], [96.958702, 679.0], [96.9683, 259.0], [101.022903, 999.0], [113.022797, 472.0], [116.301399, 292.0], [125.0933, 258.0], [132.090393, 224.0], [138.550598, 290.0], [161.044296, 575.0], [179.054901, 369.0], [198.163696, 266.0], [204.498306, 335.0], [221.066299, 399.0], [248.725204, 302.0], [323.097992, 354.0], [383.121704, 361.0], [633.44043, 290.0], [692.845276, 299.0], [710.234314, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 99.0532 Da; putative annotation: N/A; putative formula: C2H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344093", "EXTRACTSCAN": "22554", "SCANS": "22554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-eb1e428dd79ef7e46460"}, "peaks": [[53.938999, 11.0], [54.331501, 10.0], [55.477501, 13.0], [77.521202, 13.0], [110.219002, 11.0], [119.6763, 11.0], [128.0354, 54.0], [130.087402, 131.0], [131.359497, 12.0], [146.500504, 13.0], [152.699997, 17.0], [152.826996, 18.0], [164.927307, 58.0], [170.046097, 26.0], [193.234604, 12.0], [198.862198, 13.0], [202.069107, 16.0], [202.078796, 999.0], [203.082108, 157.0], [215.394394, 11.0], [223.109604, 18.0], [241.119003, 36.0], [281.975189, 12.0], [283.129913, 39.0], [300.929413, 19.0], [301.140686, 80.0], [301.163086, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 760.4026 Da; putative annotation: N/A; putative formula: C35H61N4O12P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1087.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_48:scan:3594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344094", "EXTRACTSCAN": "22555", "SCANS": "22555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07gi-0019110000-f3c71aa24f83356c2a50"}, "peaks": [[266.158508, 549.0], [309.173798, 999.0], [311.168915, 573.0], [325.176514, 455.0], [326.18869, 243.0], [327.173706, 351.0], [481.300415, 479.0], [502.227295, 356.0], [630.596191, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-METHYLTYRAMINE (delta mass: 121.1621 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_icMERS_3HRS_B_LIPID_130_NEG_19Apr16_Legolas_HSS-T3_A925:scan:2391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344095", "EXTRACTSCAN": "22556", "SCANS": "22556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190000000-0f25d559b0e7173cbacc"}, "peaks": [[71.011902, 101.0], [150.094498, 316.0], [167.334595, 137.0], [211.155197, 245.0], [225.194199, 429.0], [227.1875, 999.0], [229.195007, 321.0], [239.276703, 201.0], [240.411804, 154.0], [245.159393, 132.0], [254.479202, 357.0], [271.454102, 495.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 23.0702 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:1446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344096", "EXTRACTSCAN": "22557", "SCANS": "22557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1940000000-a718f29642ef1338509d"}, "peaks": [[53.646301, 178.0], [71.817802, 192.0], [78.132401, 144.0], [85.784599, 137.0], [96.9533, 205.0], [102.936501, 253.0], [104.855598, 157.0], [107.946297, 328.0], [112.556099, 164.0], [117.894798, 157.0], [148.052597, 226.0], [157.692093, 137.0], [158.759506, 144.0], [190.090103, 486.0], [192.108597, 999.0], [193.026093, 157.0], [193.119293, 746.0], [193.279694, 212.0], [195.029602, 281.0], [201.120697, 171.0], [208.066803, 239.0], [209.054901, 506.0], [218.085999, 541.0], [236.110703, 958.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 136.0528 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_1:scan:710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344097", "EXTRACTSCAN": "22558", "SCANS": "22558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8911000000-2a5d333fecce97d54409"}, "peaks": [[57.0336, 398.0], [59.012901, 774.0], [71.012802, 557.0], [71.347603, 299.0], [72.992302, 456.0], [73.028702, 724.0], [73.074203, 304.0], [75.008003, 368.0], [75.050697, 271.0], [80.964203, 962.0], [85.028603, 999.0], [87.044098, 359.0], [97.028603, 428.0], [99.044197, 623.0], [101.023598, 456.0], [111.0439, 768.0], [112.984497, 960.0], [113.023399, 449.0], [123.044601, 798.0], [125.023003, 319.0], [125.059998, 501.0], [135.0448, 302.0], [137.059906, 526.0], [145.063797, 376.0], [149.061295, 315.0], [151.0392, 381.0], [151.075607, 416.0], [163.075195, 395.0], [167.069702, 378.0], [181.086105, 492.0], [223.349304, 660.0], [271.116089, 322.0], [299.129303, 465.0], [317.072815, 727.0], [317.105011, 527.0], [317.146606, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 59.9213 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-15V:scan:495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344098", "EXTRACTSCAN": "22559", "SCANS": "22559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0009300000-88b7700d4608f1fe9af9"}, "peaks": [[179.0569, 22.0], [220.987396, 10.0], [280.988708, 66.0], [281.089111, 12.0], [281.99649, 29.0], [341.019714, 68.0], [341.109192, 999.0], [342.117615, 66.0], [383.059509, 66.0], [401.036804, 225.0], [401.091187, 19.0], [401.133087, 190.0], [401.180908, 19.0], [401.223297, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 186.1252 Da; putative annotation: N/A; putative formula: C10H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344099", "EXTRACTSCAN": "22560", "SCANS": "22560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-5906000000-1232f3e5e5052c6ee960"}, "peaks": [[50.188801, 19.0], [59.0131, 384.0], [71.013199, 253.0], [73.0289, 37.0], [85.028999, 168.0], [89.024002, 110.0], [94.980301, 47.0], [101.0242, 67.0], [101.672798, 25.0], [113.3004, 24.0], [118.980598, 47.0], [140.072006, 56.0], [143.107605, 494.0], [156.139297, 503.0], [180.139099, 31.0], [192.497101, 27.0], [194.102798, 247.0], [198.150497, 35.0], [242.175705, 90.0], [302.197998, 67.0], [320.207886, 999.0], [344.153412, 47.0], [362.163513, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 328.096 Da; putative annotation: N/A; putative formula: C19H12N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:3312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344100", "EXTRACTSCAN": "22561", "SCANS": "22561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3511090000-a11650f4b7ec1b390c05"}, "peaks": [[59.013199, 42.0], [71.013298, 64.0], [72.992599, 11.0], [85.010101, 36.0], [85.029198, 95.0], [87.008598, 20.0], [89.024101, 24.0], [93.034599, 48.0], [101.024498, 19.0], [109.029503, 14.0], [111.044998, 24.0], [113.024498, 26.0], [121.029297, 11.0], [127.040298, 16.0], [137.024704, 12.0], [139.021103, 11.0], [173.045303, 22.0], [191.056198, 368.0], [199.042206, 33.0], [217.052094, 88.0], [259.06369, 20.0], [289.074493, 14.0], [313.073914, 88.0], [339.089813, 12.0], [345.100311, 32.0], [357.098785, 12.0], [379.107391, 13.0], [519.15332, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[2-(2-Furyl)-2-oxoethyl]-3-hydroxy-5-nitro-1,3-dihydro-2H-indol-2-one (delta mass: 44.0876 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_89:scan:2693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344101", "EXTRACTSCAN": "22562", "SCANS": "22562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009000000-6404b69cfb6712b0ca6e"}, "peaks": [[98.955803, 105.0], [112.987, 34.0], [189.043503, 71.0], [257.180695, 34.0], [301.05249, 999.0], [308.9935, 11.0], [317.135315, 20.0], [323.428009, 20.0], [327.139709, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 270.0904 Da; putative annotation: N/A; putative formula: C17H10N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097047_n:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344102", "EXTRACTSCAN": "22563", "SCANS": "22563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kbk-5291700000-1a837fdcc306d0c4a4be"}, "peaks": [[50.7976, 112.0], [57.160198, 114.0], [58.771099, 134.0], [59.012299, 552.0], [65.153, 136.0], [70.379402, 122.0], [89.023102, 221.0], [95.765701, 139.0], [139.002701, 208.0], [142.056702, 169.0], [142.8069, 137.0], [153.055206, 327.0], [223.134293, 255.0], [225.0737, 980.0], [269.017395, 308.0], [285.134186, 189.0], [287.093292, 451.0], [292.754486, 175.0], [299.468811, 178.0], [389.127197, 370.0], [401.125793, 525.0], [413.125702, 190.0], [431.135315, 335.0], [449.145294, 999.0], [484.745392, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Propoxyphenyl)-4-quinolinecarboxylic acid (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_24NEG:scan:5450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344103", "EXTRACTSCAN": "22564", "SCANS": "22564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0159000000-413c65b0f8d257393c32"}, "peaks": [[50.881802, 25.0], [98.428001, 26.0], [111.9049, 24.0], [148.444702, 27.0], [150.364502, 29.0], [194.0625, 50.0], [238.053207, 189.0], [250.052902, 90.0], [251.060501, 142.0], [257.897308, 39.0], [262.126587, 36.0], [277.076691, 44.0], [278.095093, 30.0], [288.105591, 34.0], [306.115997, 999.0], [319.199402, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 329.8187 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.875000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098439_n:scan:100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344104", "EXTRACTSCAN": "22565", "SCANS": "22565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9500000000-a3050c6c27b5bdcf3248"}, "peaks": [[57.126701, 69.0], [59.012299, 104.0], [60.705502, 79.0], [71.012299, 167.0], [73.027496, 101.0], [80.839104, 69.0], [87.007202, 117.0], [89.022903, 219.0], [92.270203, 77.0], [92.926498, 999.0], [94.9235, 249.0], [96.958504, 202.0], [101.022903, 242.0], [102.955704, 208.0], [104.220398, 79.0], [105.632401, 73.0], [113.022797, 160.0], [161.043701, 142.0], [166.858795, 108.0], [167.019302, 105.0], [174.955307, 95.0], [179.055206, 260.0], [181.077698, 79.0], [221.065903, 125.0], [237.914902, 91.0], [369.792786, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 250.1559 Da; putative annotation: Acoric acid; putative formula: C15H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344105", "EXTRACTSCAN": "22566", "SCANS": "22566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0309-9341000000-ce3d2edfc04ea230389c"}, "peaks": [[53.735001, 167.0], [59.012501, 453.0], [65.689201, 192.0], [71.012398, 351.0], [73.027397, 175.0], [74.916298, 228.0], [75.007202, 236.0], [84.097, 204.0], [84.717598, 211.0], [85.028198, 753.0], [89.022697, 239.0], [94.515701, 195.0], [113.022903, 773.0], [139.892502, 199.0], [158.244003, 199.0], [183.360703, 197.0], [206.920502, 210.0], [267.159912, 999.0], [273.664093, 210.0], [290.215302, 226.0], [325.492798, 225.0], [340.775787, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 114.0316 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344106", "EXTRACTSCAN": "22567", "SCANS": "22567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il0-4910000000-3022377699a08d45dfd2"}, "peaks": [[59.0135, 486.0], [59.9058, 220.0], [60.849899, 265.0], [68.388, 251.0], [68.510498, 236.0], [72.992798, 333.0], [73.832199, 261.0], [85.029602, 320.0], [103.003601, 305.0], [103.920097, 580.0], [111.008904, 553.0], [113.024399, 999.0], [131.034698, 868.0], [173.589493, 334.0], [193.035797, 766.0], [207.8078, 301.0], [216.996994, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 46.0274 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_39_Col_FR_3h_5ul_ddms2:scan:1410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344107", "EXTRACTSCAN": "22568", "SCANS": "22568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-9400000000-978f5ba9a6c85cdebac7"}, "peaks": [[55.0177, 11.0], [57.033501, 20.0], [59.012699, 249.0], [61.987202, 999.0], [69.033401, 11.0], [71.012703, 100.0], [72.991997, 23.0], [73.028397, 51.0], [75.007599, 29.0], [81.033501, 11.0], [83.012703, 13.0], [85.028297, 105.0], [87.007599, 305.0], [89.023201, 130.0], [99.043999, 17.0], [101.023201, 71.0], [113.023201, 33.0], [113.703697, 10.0], [119.033897, 30.0], [129.018204, 65.0], [131.033798, 125.0], [135.919693, 12.0], [158.336899, 10.0], [161.044403, 46.0], [191.055099, 609.0], [237.061295, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 208.5462 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.602000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344108", "EXTRACTSCAN": "22569", "SCANS": "22569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7829000000-a59c93d6f7f9a8d53aa9"}, "peaks": [[59.013699, 188.0], [61.9883, 23.0], [71.013901, 179.0], [73.029503, 32.0], [75.008797, 81.0], [78.959099, 34.0], [80.965202, 158.0], [85.029503, 97.0], [87.008904, 235.0], [89.021698, 24.0], [89.024498, 264.0], [94.980797, 48.0], [96.960197, 157.0], [96.969704, 33.0], [101.024498, 152.0], [113.024498, 287.0], [119.035301, 42.0], [125.024498, 33.0], [128.035507, 46.0], [129.019699, 47.0], [131.035202, 31.0], [143.035202, 47.0], [148.991699, 35.0], [152.986603, 40.0], [158.925903, 24.0], [161.045593, 73.0], [164.986206, 80.0], [165.040695, 331.0], [171.007202, 23.0], [171.030197, 56.0], [179.056396, 233.0], [180.060104, 25.0], [189.041306, 109.0], [203.972504, 22.0], [206.996902, 35.0], [219.391495, 47.0], [221.066895, 66.0], [225.007599, 206.0], [241.013794, 21.0], [272.079102, 22.0], [279.071808, 50.0], [290.088104, 75.0], [341.109192, 35.0], [343.071014, 432.0], [344.075287, 80.0], [387.060913, 999.0], [387.096802, 43.0], [387.601288, 73.0], [388.064789, 231.0], [388.092712, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 292.1313 Da; putative annotation: N/A; putative formula: C16H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344109", "EXTRACTSCAN": "22570", "SCANS": "22570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-9841100000-0542d77a0428e6d4f0cc"}, "peaks": [[57.0336, 321.0], [59.013, 559.0], [71.012901, 320.0], [72.992104, 417.0], [73.028503, 804.0], [75.007896, 278.0], [81.033798, 209.0], [83.012802, 212.0], [85.028503, 297.0], [87.007797, 639.0], [87.044296, 209.0], [95.049301, 185.0], [97.028702, 409.0], [99.008102, 248.0], [99.044296, 236.0], [101.023804, 248.0], [109.028603, 223.0], [111.044197, 442.0], [113.023499, 343.0], [123.044296, 329.0], [125.023697, 337.0], [125.059898, 281.0], [127.039001, 205.0], [137.060104, 332.0], [144.387299, 172.0], [149.059494, 239.0], [151.075394, 220.0], [153.055603, 210.0], [161.061005, 186.0], [165.055206, 271.0], [175.0755, 195.0], [177.056, 244.0], [177.091599, 209.0], [179.070999, 206.0], [187.076004, 288.0], [203.108002, 232.0], [205.0867, 264.0], [217.123703, 219.0], [219.483398, 231.0], [219.508698, 999.0], [221.084396, 171.0], [247.132904, 196.0], [261.11441, 200.0], [275.128296, 197.0], [291.122192, 225.0], [317.140594, 205.0], [331.156189, 181.0], [391.136505, 216.0], [423.159698, 206.0], [469.169891, 507.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 30.0951 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_09:scan:4640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344110", "EXTRACTSCAN": "22571", "SCANS": "22571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-5900000000-a077d403ddc3d710d08d"}, "peaks": [[57.033001, 25.0], [59.012299, 391.0], [71.012299, 177.0], [72.991501, 27.0], [73.027702, 28.0], [75.007103, 39.0], [81.033096, 52.0], [83.012398, 85.0], [85.027901, 370.0], [87.007202, 16.0], [89.022797, 248.0], [97.027901, 121.0], [99.043503, 22.0], [101.022598, 45.0], [131.033401, 289.0], [137.106506, 10.0], [137.118698, 358.0], [138.124802, 27.0], [161.044098, 753.0], [162.113907, 25.0], [179.054596, 999.0], [179.140793, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Ser (delta mass: 57.0232 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:6687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344111", "EXTRACTSCAN": "22572", "SCANS": "22572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-4c6b43ac6606f6ff4938"}, "peaks": [[58.028999, 109.0], [58.029301, 157.0], [58.029499, 142.0], [58.029701, 83.0], [73.040001, 67.0], [73.040298, 119.0], [73.040604, 153.0], [73.040802, 114.0], [74.023697, 156.0], [74.024002, 446.0], [74.0243, 763.0], [74.024597, 999.0], [74.024902, 785.0], [74.0252, 457.0], [74.025497, 146.0], [83.0243, 80.0], [83.024696, 148.0], [83.025101, 198.0], [83.025398, 157.0], [83.025803, 91.0], [87.055397, 116.0], [87.055702, 269.0], [87.056099, 435.0], [87.056503, 471.0], [87.0569, 314.0], [87.057297, 156.0], [99.055496, 77.0], [99.056, 135.0], [99.056396, 175.0], [99.0569, 131.0], [99.057404, 73.0], [104.034798, 75.0], [104.035301, 133.0], [104.035797, 96.0], [113.034203, 145.0], [113.034698, 306.0], [113.035301, 476.0], [113.035896, 471.0], [113.036499, 298.0], [113.037003, 136.0], [118.979599, 78.0], [118.980202, 137.0], [118.980797, 177.0], [118.9814, 132.0], [118.982002, 72.0], [144.077194, 69.0], [144.078003, 75.0], [154.946701, 63.0], [154.947601, 73.0], [188.0681, 65.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VeganStoolLyoph:scan:1129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344112", "EXTRACTSCAN": "22573", "SCANS": "22573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-6950000000-5c2e597f379d3ee074df"}, "peaks": [[54.183899, 70.0], [58.235901, 59.0], [58.598598, 67.0], [59.013599, 75.0], [60.010201, 70.0], [60.183201, 55.0], [66.474701, 63.0], [71.013603, 180.0], [71.440399, 62.0], [74.913902, 69.0], [84.009003, 110.0], [85.029198, 303.0], [87.008499, 112.0], [88.885201, 75.0], [99.045197, 115.0], [111.008797, 132.0], [115.0401, 166.0], [119.202103, 71.0], [123.045403, 105.0], [125.0242, 284.0], [129.019104, 438.0], [130.050797, 76.0], [139.039597, 97.0], [143.034302, 94.0], [146.600296, 77.0], [155.046402, 97.0], [167.034698, 217.0], [185.045898, 250.0], [194.172104, 75.0], [215.0672, 104.0], [227.055298, 90.0], [233.267807, 87.0], [245.067703, 999.0], [245.113907, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 114.0739 Da; putative annotation: N/A; putative formula: CH6N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_12b_NEG:scan:1898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344113", "EXTRACTSCAN": "22574", "SCANS": "22574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-6493200000-0800a8d73a13c41dafbf"}, "peaks": [[57.033501, 60.0], [59.012798, 229.0], [61.0284, 82.0], [71.012802, 23.0], [71.048897, 24.0], [72.991997, 200.0], [73.028503, 60.0], [75.007698, 59.0], [80.964104, 36.0], [83.049004, 29.0], [85.028503, 30.0], [87.007698, 50.0], [87.043999, 23.0], [96.959198, 44.0], [97.028397, 23.0], [101.023399, 280.0], [105.054604, 193.0], [109.064796, 26.0], [111.0439, 25.0], [113.0597, 144.0], [123.080399, 24.0], [135.080399, 24.0], [137.059998, 25.0], [189.128296, 28.0], [201.128296, 29.0], [215.144608, 35.0], [217.122894, 29.0], [218.778, 30.0], [233.154404, 26.0], [245.119904, 34.0], [245.154205, 28.0], [259.134186, 35.0], [259.170288, 49.0], [277.144196, 43.0], [277.180786, 40.0], [289.144897, 28.0], [295.139893, 999.0], [303.161194, 58.0], [321.134094, 40.0], [321.170807, 70.0], [347.147888, 54.0], [347.187286, 24.0], [351.202209, 30.0], [365.112305, 30.0], [365.15979, 101.0], [365.200409, 42.0], [391.138885, 26.0], [409.107391, 34.0], [409.149811, 202.0], [409.202606, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of uridine (delta mass: 34.1219 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344114", "EXTRACTSCAN": "22575", "SCANS": "22575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1890000000-e133ad0d97beb4046163"}, "peaks": [[51.641499, 41.0], [53.931301, 38.0], [57.538601, 44.0], [94.491302, 59.0], [100.963402, 52.0], [110.023399, 309.0], [111.018501, 592.0], [114.892601, 61.0], [154.111206, 54.0], [164.326202, 59.0], [196.835693, 49.0], [200.055603, 70.0], [205.547699, 51.0], [206.910797, 58.0], [225.233795, 59.0], [243.061707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 86.0517 Da; putative annotation: N/A; putative formula: C8H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:10375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344115", "EXTRACTSCAN": "22576", "SCANS": "22576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-7291000000-02b47b0c87eb53b50196"}, "peaks": [[59.013199, 999.0], [59.781101, 97.0], [63.234798, 81.0], [67.166702, 95.0], [68.425201, 86.0], [71.013199, 137.0], [73.081902, 92.0], [73.786102, 87.0], [78.382599, 83.0], [89.024002, 290.0], [91.913101, 219.0], [101.0242, 234.0], [103.0037, 199.0], [116.693604, 106.0], [163.112198, 113.0], [187.113403, 143.0], [203.071503, 180.0], [205.123398, 126.0], [205.929001, 109.0], [223.133804, 864.0], [224.137604, 176.0], [267.123688, 412.0], [268.12561, 135.0], [270.156006, 103.0], [284.032013, 249.0], [285.039886, 283.0], [285.490814, 103.0], [325.107391, 217.0], [369.153198, 119.0], [420.828003, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 260.1052 Da; putative annotation: N/A; putative formula: C8H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344116", "EXTRACTSCAN": "22577", "SCANS": "22577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-9751000000-feb61a3956b09f110109"}, "peaks": [[55.018002, 272.0], [57.033501, 386.0], [59.012798, 653.0], [71.012802, 307.0], [72.992302, 824.0], [73.028702, 933.0], [75.007599, 356.0], [81.033302, 246.0], [83.013, 301.0], [83.049202, 293.0], [85.028397, 419.0], [87.0075, 523.0], [97.028297, 567.0], [99.007698, 350.0], [99.044197, 221.0], [101.023201, 301.0], [107.049202, 245.0], [111.007599, 222.0], [111.044197, 285.0], [113.023598, 326.0], [115.0392, 290.0], [123.0438, 276.0], [125.023598, 333.0], [135.080902, 234.0], [137.059998, 340.0], [147.080795, 256.0], [149.060104, 273.0], [161.059402, 242.0], [163.076004, 395.0], [173.097, 245.0], [175.076096, 341.0], [185.095795, 271.0], [189.091904, 247.0], [191.070404, 214.0], [201.092697, 294.0], [203.106995, 258.0], [215.106796, 288.0], [217.086502, 369.0], [219.2724, 999.0], [231.101898, 307.0], [243.102402, 338.0], [245.117798, 243.0], [257.118011, 276.0], [259.096588, 223.0], [275.128204, 343.0], [277.106506, 211.0], [301.144012, 253.0], [303.129486, 242.0], [363.149414, 279.0], [407.138611, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 245.8546 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.911000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096887_n:scan:99", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344117", "EXTRACTSCAN": "22578", "SCANS": "22578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-5941000000-adfac361f2b2838aca73"}, "peaks": [[58.959202, 87.0], [59.012299, 409.0], [71.012398, 914.0], [73.027901, 222.0], [75.007401, 276.0], [76.6362, 94.0], [83.012199, 106.0], [85.027901, 199.0], [89.022903, 657.0], [90.055, 90.0], [96.958702, 510.0], [97.027802, 209.0], [101.023102, 572.0], [112.984299, 102.0], [113.023003, 853.0], [113.805199, 94.0], [118.964798, 558.0], [119.033501, 222.0], [129.018402, 164.0], [130.982498, 243.0], [132.739197, 128.0], [143.033997, 174.0], [146.960297, 151.0], [152.916595, 275.0], [158.977295, 677.0], [161.044495, 352.0], [174.955307, 780.0], [179.055801, 393.0], [180.912003, 194.0], [180.997894, 137.0], [186.928207, 144.0], [196.9767, 241.0], [199.009598, 173.0], [202.901993, 148.0], [202.929199, 113.0], [202.986404, 172.0], [212.968994, 100.0], [214.987595, 181.0], [221.066299, 675.0], [244.905594, 242.0], [248.935898, 156.0], [260.872314, 106.0], [272.923798, 120.0], [286.917908, 223.0], [288.93399, 999.0], [289.043213, 291.0], [305.020905, 111.0], [350.339111, 127.0], [357.103912, 868.0], [378.958588, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 268.2461 Da; putative annotation: N/A; putative formula: C12H28N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081048:OMICS_WCT001_mock_6d_5_Lipid_016_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:2136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344118", "EXTRACTSCAN": "22579", "SCANS": "22579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0711900000-d4d73b1ae36d5a63e242"}, "peaks": [[139.955505, 88.0], [182.184799, 76.0], [196.071304, 999.0], [197.125, 182.0], [208.072906, 83.0], [248.246002, 138.0], [384.045105, 96.0], [392.378387, 92.0], [401.424896, 95.0], [402.31781, 360.0], [403.266388, 566.0], [404.328491, 396.0], [428.341797, 94.0], [447.27359, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 203.0623 Da; putative annotation: N/A; putative formula: C8H15NOP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S6-0803-NEG:scan:2364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344119", "EXTRACTSCAN": "22580", "SCANS": "22580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3252900000-d6d5ba1c9589b366e9b9"}, "peaks": [[78.956596, 22.0], [96.971603, 356.0], [138.981003, 176.0], [198.995407, 105.0], [210.997406, 290.0], [211.0065, 181.0], [229.010406, 226.0], [300.043304, 237.0], [300.051605, 86.0], [432.085602, 999.0], [432.102814, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 42.9335 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:CQ1-ESIneg_01_30823:scan:802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344120", "EXTRACTSCAN": "22581", "SCANS": "22581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004v-9514000000-51c9f13736a34ee0b151"}, "peaks": [[71.012703, 251.0], [74.989998, 293.0], [75.1092, 272.0], [75.180801, 154.0], [79.957298, 727.0], [87.007698, 524.0], [88.849297, 161.0], [89.0233, 370.0], [95.951599, 405.0], [96.962898, 664.0], [97.126602, 321.0], [101.023903, 279.0], [114.151001, 140.0], [115.003197, 370.0], [115.0168, 182.0], [119.036003, 335.0], [146.983902, 300.0], [147.010803, 363.0], [175.005203, 384.0], [179.056305, 391.0], [233.302094, 168.0], [261.887787, 398.0], [290.945007, 231.0], [328.793915, 147.0], [337.829803, 587.0], [340.773804, 175.0], [341.110992, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 843.6077 Da; putative annotation: N/A; putative formula: C52H77N9O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.710000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:2277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344121", "EXTRACTSCAN": "22582", "SCANS": "22582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udu-3930000000-63282557c109d9068a33"}, "peaks": [[83.012398, 73.0], [85.028099, 47.0], [87.007202, 545.0], [89.022797, 63.0], [94.028198, 10.0], [96.0439, 14.0], [97.028099, 29.0], [98.059799, 62.0], [99.007698, 11.0], [100.039001, 63.0], [101.022903, 50.0], [108.044296, 34.0], [109.028, 18.0], [110.059601, 10.0], [112.039101, 38.0], [112.9842, 39.0], [113.022903, 84.0], [114.054802, 16.0], [115.002296, 11.0], [119.033798, 33.0], [122.059898, 10.0], [126.054703, 114.0], [127.963303, 15.0], [127.973602, 49.0], [128.085205, 30.0], [138.054993, 56.0], [140.070297, 15.0], [142.049698, 81.0], [143.033905, 10.0], [150.055206, 32.0], [154.050507, 47.0], [168.066101, 39.0], [170.045593, 30.0], [280.266998, 16.0], [290.088196, 601.0], [291.090607, 58.0], [536.510986, 16.0], [1151.435791, 12.0], [1151.706299, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 116.0261 Da; putative annotation: N/A; putative formula: C8H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:1496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344122", "EXTRACTSCAN": "22583", "SCANS": "22583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0921100000-27682867da2906a50049"}, "peaks": [[71.013802, 57.0], [73.029404, 28.0], [85.029404, 88.0], [89.024399, 29.0], [93.0345, 15.0], [97.029503, 16.0], [101.024399, 126.0], [113.024498, 40.0], [117.034698, 45.0], [119.050301, 256.0], [121.029503, 32.0], [123.045303, 29.0], [131.035004, 16.0], [131.071396, 43.0], [133.014297, 26.0], [133.029495, 230.0], [133.065903, 56.0], [134.037399, 28.0], [135.045197, 328.0], [139.0401, 81.0], [145.029495, 459.0], [149.024506, 200.0], [149.060806, 50.0], [161.024506, 999.0], [161.031906, 15.0], [161.036606, 16.0], [161.060806, 222.0], [163.0401, 286.0], [177.055801, 162.0], [179.035004, 283.0], [187.0401, 15.0], [202.078796, 48.0], [205.050705, 156.0], [221.0457, 107.0], [235.061203, 212.0], [251.056198, 144.0], [265.071808, 368.0], [281.066803, 236.0], [295.103607, 20.0], [323.077393, 25.0], [325.092987, 194.0], [341.087891, 232.0], [367.103485, 22.0], [379.103485, 15.0], [383.098602, 62.0], [397.114105, 221.0], [427.161011, 198.0], [439.124908, 20.0], [457.135101, 196.0], [457.17099, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 436.243 Da; putative annotation: N/A; putative formula: C20H40N2O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:12420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344123", "EXTRACTSCAN": "22584", "SCANS": "22584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9760000000-31bd8d184c28a2940b3a"}, "peaks": [[50.547901, 190.0], [59.013, 435.0], [63.186901, 174.0], [66.461502, 182.0], [67.101402, 194.0], [71.0131, 247.0], [71.369797, 233.0], [75.008003, 427.0], [76.945396, 212.0], [77.331398, 200.0], [83.7108, 231.0], [85.0289, 417.0], [87.0084, 281.0], [91.914101, 255.0], [92.760201, 183.0], [95.013397, 333.0], [99.0084, 252.0], [102.867104, 204.0], [112.985603, 369.0], [113.0242, 999.0], [118.042397, 194.0], [151.000702, 210.0], [152.995895, 568.0], [166.319504, 210.0], [169.014603, 212.0], [171.102707, 290.0], [175.024597, 255.0], [234.554199, 217.0], [236.172806, 263.0], [236.990295, 214.0], [249.061798, 888.0], [258.17511, 201.0], [275.201385, 269.0], [293.213013, 454.0], [299.991302, 744.0], [306.273712, 273.0], [339.944397, 211.0], [459.223785, 262.0], [543.280273, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 136.0892 Da; putative annotation: N/A; putative formula: C9H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S08:scan:561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344124", "EXTRACTSCAN": "22585", "SCANS": "22585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mii-9856200000-6f07d4803ff3522565e7"}, "peaks": [[57.034901, 235.0], [59.014099, 181.0], [68.994904, 62.0], [71.013397, 104.0], [73.0289, 124.0], [83.389397, 55.0], [87.008698, 738.0], [87.045197, 109.0], [89.024498, 92.0], [95.050697, 156.0], [97.029701, 125.0], [97.066101, 180.0], [99.045502, 236.0], [101.024696, 74.0], [109.066002, 70.0], [112.986, 818.0], [113.024902, 100.0], [113.061203, 242.0], [127.040298, 118.0], [131.034607, 58.0], [133.200104, 53.0], [135.031601, 219.0], [139.076797, 87.0], [143.071594, 186.0], [159.067093, 88.0], [167.175201, 59.0], [185.080902, 116.0], [213.337799, 69.0], [214.072403, 60.0], [217.164703, 58.0], [217.509293, 105.0], [227.073105, 55.0], [248.959793, 83.0], [267.0737, 999.0], [268.079987, 61.0], [305.018799, 66.0], [313.166687, 65.0], [335.062103, 375.0], [336.065796, 64.0], [339.146088, 130.0], [357.115509, 107.0], [357.154114, 543.0], [357.195099, 220.0], [358.1604, 78.0], [403.198792, 778.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 178.0477 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G7:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344125", "EXTRACTSCAN": "22586", "SCANS": "22586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5139200000-b217c5a781f7f3a88b4a"}, "peaks": [[59.0131, 280.0], [59.3904, 206.0], [69.720001, 209.0], [81.591003, 240.0], [90.782204, 279.0], [171.365005, 273.0], [213.716003, 266.0], [293.119904, 513.0], [310.120911, 510.0], [313.145294, 999.0], [327.124298, 625.0], [473.181702, 611.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HARMANE CollisionEnergy:205060 (delta mass: 45.999 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:918_SFG-GM_n:scan:6539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344126", "EXTRACTSCAN": "22587", "SCANS": "22587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-7df0aaf8627cdc5fee16"}, "peaks": [[89.023697, 44.0], [100.932503, 60.0], [101.023697, 48.0], [108.578499, 20.0], [112.807701, 19.0], [115.919899, 87.0], [133.4272, 20.0], [137.837402, 18.0], [158.975204, 67.0], [161.048706, 23.0], [163.060196, 36.0], [181.071106, 999.0], [214.565704, 67.0], [226.994995, 44.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 206.0438 Da; putative annotation: N/A; putative formula: C8H14O2S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:3598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344127", "EXTRACTSCAN": "22588", "SCANS": "22588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdr-4934000000-cb925e00abc762c52968"}, "peaks": [[59.013, 599.0], [61.985001, 171.0], [67.020302, 171.0], [70.852997, 171.0], [71.008102, 200.0], [73.028397, 171.0], [85.024597, 400.0], [87.007004, 171.0], [89.018898, 171.0], [96.764999, 171.0], [101.021797, 200.0], [103.0233, 171.0], [111.013702, 171.0], [113.024696, 999.0], [116.034203, 171.0], [119.038696, 171.0], [123.002602, 171.0], [125.023102, 171.0], [126.016602, 171.0], [127.014, 171.0], [130.993301, 171.0], [141.017105, 171.0], [145.033997, 200.0], [146.024094, 200.0], [147.024307, 200.0], [155.048004, 171.0], [157.029999, 400.0], [161.0513, 171.0], [169.0345, 171.0], [185.092407, 171.0], [186.047699, 171.0], [187.039993, 599.0], [205.039902, 200.0], [217.043503, 171.0], [223.561798, 171.0], [245.158905, 171.0], [246.313293, 171.0], [247.054993, 400.0], [259.052704, 171.0], [269.027191, 171.0], [277.080597, 400.0], [285.278992, 171.0], [286.893005, 171.0], [306.082611, 171.0], [307.081696, 799.0], [315.998993, 171.0], [343.9729, 171.0], [367.103699, 999.0], [367.316498, 171.0], [367.418793, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 251.1235 Da; putative annotation: N/A; putative formula: C9H24N3O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58LM_BESC-833-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run163:scan:4761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344128", "EXTRACTSCAN": "22589", "SCANS": "22589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-9550400000-ba6bbba856c773807827"}, "peaks": [[58.005299, 26.0], [59.013302, 176.0], [60.016602, 27.0], [71.013496, 225.0], [72.016701, 48.0], [72.992599, 29.0], [85.029099, 28.0], [87.008598, 679.0], [88.003799, 110.0], [88.011902, 161.0], [89.0243, 525.0], [90.027496, 88.0], [94.005997, 10.0], [99.045197, 40.0], [100.0485, 13.0], [101.024498, 190.0], [102.028099, 51.0], [113.024696, 117.0], [114.027702, 37.0], [119.035004, 281.0], [120.038597, 61.0], [131.035202, 19.0], [143.035095, 56.0], [144.037704, 12.0], [149.045303, 25.0], [161.045898, 55.0], [161.133606, 69.0], [162.049301, 21.0], [162.137405, 114.0], [179.056396, 183.0], [180.059692, 74.0], [188.116592, 15.0], [205.123703, 196.0], [206.126907, 347.0], [249.113602, 283.0], [250.116898, 615.0], [341.110413, 96.0], [342.112396, 58.0], [386.190002, 63.0], [430.128204, 106.0], [430.180389, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 120.1988 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA13_B_Bradyrhizobium_URHA0013______Run64:scan:774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344129", "EXTRACTSCAN": "22590", "SCANS": "22590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z0-9530000000-4075f9111af376aacd25"}, "peaks": [[51.724602, 32.0], [51.801399, 32.0], [57.223999, 35.0], [58.004799, 37.0], [59.012402, 840.0], [59.617901, 33.0], [68.761902, 39.0], [71.012398, 851.0], [72.9916, 94.0], [73.028099, 102.0], [74.792801, 43.0], [75.735497, 40.0], [85.028, 794.0], [89.022797, 540.0], [97.028198, 160.0], [97.9478, 49.0], [101.023102, 454.0], [106.237701, 39.0], [113.023003, 93.0], [115.038902, 485.0], [123.178596, 45.0], [131.033798, 91.0], [135.044098, 95.0], [142.773102, 44.0], [163.060196, 826.0], [194.9366, 39.0], [283.118591, 253.0], [283.264099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1104.536 Da; putative annotation: N/A; putative formula: C67H72N6O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1265.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344130", "EXTRACTSCAN": "22591", "SCANS": "22591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-b20f275276bebb97dfbe"}, "peaks": [[89.023399, 190.0], [95.012901, 105.0], [97.028503, 50.0], [99.007599, 32.0], [101.015503, 13.0], [101.023399, 430.0], [112.834503, 13.0], [113.023399, 707.0], [115.039101, 10.0], [119.034103, 40.0], [124.015701, 71.0], [125.023399, 127.0], [131.034195, 58.0], [143.034195, 98.0], [149.0448, 41.0], [161.0448, 999.0], [167.034607, 10.0], [179.055695, 43.0], [203.056503, 11.0], [217.071503, 18.0], [218.441895, 50.0], [221.066895, 15.0], [287.078796, 11.0], [305.087799, 20.0], [323.098907, 58.0], [655.388306, 34.0], [667.385681, 34.0], [685.401428, 11.0], [835.4505, 16.0], [853.458679, 70.0], [865.462097, 33.0], [883.472412, 12.0], [895.476379, 13.0], [955.497986, 16.0], [973.499023, 11.0], [997.50238, 67.0], [1015.513184, 276.0], [1057.521973, 24.0], [1117.550537, 15.0], [1159.548218, 42.0], [1177.564087, 45.0], [1219.569214, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 92.0633 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344131", "EXTRACTSCAN": "22592", "SCANS": "22592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9612000000-28b49717f0f9bbea3e85"}, "peaks": [[57.0345, 383.0], [59.013802, 632.0], [69.034798, 169.0], [71.014, 213.0], [71.050301, 206.0], [72.993301, 654.0], [73.029701, 539.0], [79.957603, 442.0], [80.965401, 626.0], [81.034698, 165.0], [83.050499, 228.0], [85.0298, 255.0], [87.009003, 817.0], [87.045502, 194.0], [95.050499, 243.0], [97.029701, 256.0], [97.066002, 234.0], [99.009003, 223.0], [99.045403, 327.0], [101.024696, 220.0], [109.0662, 201.0], [111.045502, 341.0], [113.024696, 261.0], [113.061096, 158.0], [115.040398, 227.0], [121.066002, 228.0], [123.045303, 174.0], [123.081703, 197.0], [125.024803, 175.0], [125.060997, 245.0], [127.040398, 176.0], [135.082108, 182.0], [137.097504, 231.0], [139.076797, 201.0], [147.082001, 162.0], [151.076797, 161.0], [153.092606, 156.0], [163.076996, 180.0], [165.092499, 324.0], [179.1082, 284.0], [197.119202, 157.0], [215.369904, 242.0], [223.098099, 152.0], [223.134598, 186.0], [241.1091, 220.0], [267.123901, 161.0], [285.099213, 175.0], [285.136414, 213.0], [329.090515, 587.0], [329.125, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 150.0683 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8304:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344132", "EXTRACTSCAN": "22593", "SCANS": "22593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2910200000-d9bd671fb5663b2a25ea"}, "peaks": [[89.022598, 745.0], [149.053299, 999.0], [161.021896, 851.0], [165.054306, 911.0], [179.063904, 523.0], [284.896515, 592.0], [447.212006, 957.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine (delta mass: 25.4283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S094:scan:13445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344133", "EXTRACTSCAN": "22594", "SCANS": "22594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-b0d26a7f0be6b2de71ec"}, "peaks": [[113.0215, 136.0], [113.030403, 273.0], [121.031303, 561.0], [122.035004, 999.0], [123.037399, 115.0], [134.059494, 354.0], [136.074905, 120.0], [138.090103, 329.0], [164.035507, 261.0], [171.101196, 201.0], [175.020493, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbazole (delta mass: 49.9629 Da; putative annotation: N/A; putative formula: C3H-2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_506:scan:6940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344134", "EXTRACTSCAN": "22595", "SCANS": "22595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-490f3093ea1679af7adb"}, "peaks": [[75.251801, 93.0], [86.931297, 80.0], [112.103104, 87.0], [116.050499, 119.0], [140.050995, 277.0], [145.122192, 104.0], [150.119293, 98.0], [162.327896, 85.0], [164.050797, 306.0], [166.066803, 999.0], [168.073196, 143.0], [193.742493, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 57.9693 Da; putative annotation: N/A; putative formula: CH-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:2456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344135", "EXTRACTSCAN": "22596", "SCANS": "22596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-4900000000-11e0d81f1633f32707b2"}, "peaks": [[40.999901, 56.0], [59.008301, 56.0], [65.010399, 65.0], [68.004997, 65.0], [69.033401, 56.0], [77.038002, 56.0], [79.031799, 56.0], [80.959999, 56.0], [84.250198, 56.0], [91.052803, 130.0], [92.022301, 653.0], [96.017601, 56.0], [103.052498, 56.0], [104.053596, 56.0], [105.0177, 65.0], [106.026901, 56.0], [109.040703, 56.0], [113.058502, 56.0], [117.035004, 56.0], [120.0186, 56.0], [128.985397, 56.0], [130.988297, 130.0], [132.9758, 65.0], [134.033005, 56.0], [134.614502, 65.0], [135.025696, 999.0], [137.778305, 56.0], [138.998398, 56.0], [139.384705, 56.0], [140.016006, 56.0], [141.025604, 56.0], [148.040298, 130.0], [149.013199, 56.0], [151.013306, 56.0], [192.017593, 56.0], [192.977005, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 438.189 Da; putative annotation: N/A; putative formula: C22H30O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344136", "EXTRACTSCAN": "22597", "SCANS": "22597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9708110000-f5665d749d782ecabcfe"}, "peaks": [[55.017502, 66.0], [57.0331, 34.0], [59.009399, 46.0], [59.012501, 999.0], [67.241203, 28.0], [71.012497, 726.0], [72.9916, 30.0], [73.028, 82.0], [83.012299, 36.0], [85.028099, 146.0], [87.007301, 28.0], [89.023102, 214.0], [95.012398, 69.0], [99.007301, 51.0], [101.023102, 320.0], [109.064598, 161.0], [113.023102, 201.0], [119.033699, 117.0], [121.0644, 300.0], [123.007698, 39.0], [125.024002, 29.0], [133.064194, 41.0], [135.080307, 43.0], [137.059402, 219.0], [150.030502, 46.0], [151.074799, 264.0], [161.044006, 80.0], [165.054001, 63.0], [169.085297, 88.0], [177.054306, 38.0], [179.054504, 43.0], [183.065506, 48.0], [183.1017, 28.0], [195.065506, 36.0], [197.079895, 51.0], [313.128998, 604.0], [327.145905, 27.0], [331.115692, 32.0], [345.118988, 57.0], [357.118591, 178.0], [371.134613, 82.0], [377.144989, 861.0], [382.674011, 27.0], [389.096008, 50.0], [389.144897, 634.0], [423.119385, 52.0], [454.944092, 29.0], [483.143097, 39.0], [497.204315, 204.0], [509.202393, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 194.1302 Da; putative annotation: N/A; putative formula: C12H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344137", "EXTRACTSCAN": "22598", "SCANS": "22598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-5931000000-d8da95d8a111b9aa8f5b"}, "peaks": [[57.033199, 50.0], [58.004501, 33.0], [59.012501, 414.0], [65.387398, 33.0], [71.012398, 309.0], [72.991699, 146.0], [73.028, 98.0], [80.6446, 30.0], [83.0121, 97.0], [85.027901, 242.0], [87.007103, 147.0], [89.022903, 117.0], [91.796501, 37.0], [91.801598, 77.0], [96.958603, 44.0], [99.007004, 38.0], [101.023003, 350.0], [109.028198, 104.0], [113.023003, 133.0], [121.028397, 56.0], [122.334801, 35.0], [123.043602, 43.0], [133.027893, 71.0], [134.035294, 38.0], [135.0439, 686.0], [137.023102, 70.0], [147.043701, 44.0], [150.030594, 34.0], [151.038605, 93.0], [153.017593, 43.0], [161.022903, 92.0], [164.082901, 168.0], [167.143097, 181.0], [172.052002, 81.0], [175.039795, 41.0], [177.018204, 49.0], [179.033997, 388.0], [183.043793, 174.0], [187.039398, 79.0], [188.047302, 84.0], [193.122192, 214.0], [211.050797, 37.0], [211.133102, 999.0], [227.033905, 49.0], [231.0289, 84.0], [258.470306, 36.0], [327.053314, 42.0], [329.066986, 40.0], [329.102905, 43.0], [373.185699, 438.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 264.0318 Da; putative annotation: N/A; putative formula: C10H8N4O3S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_25:scan:31518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344138", "EXTRACTSCAN": "22599", "SCANS": "22599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0009000000-83ece666b1140e356e81"}, "peaks": [[112.857399, 56.0], [151.037994, 440.0], [194.045197, 660.0], [238.962296, 209.0], [327.011505, 373.0], [341.04071, 429.0], [341.061188, 457.0], [341.064087, 401.0], [341.067108, 429.0], [341.070007, 519.0], [341.072906, 220.0], [341.072906, 542.0], [341.075897, 62.0], [343.08609, 322.0], [387.037689, 305.0], [387.047089, 468.0], [387.059601, 339.0], [387.062714, 502.0], [387.072113, 327.0], [387.072113, 339.0], [387.072113, 429.0], [387.072113, 525.0], [387.072113, 626.0], [387.075195, 356.0], [387.075195, 999.0], [387.078308, 310.0], [387.078308, 452.0], [387.206512, 56.0], [388.06369, 327.0], [388.070007, 260.0], [388.07309, 581.0], [388.076294, 299.0], [388.232788, 130.0], [388.868591, 158.0], [433.081696, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 2.0786 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E3:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344139", "EXTRACTSCAN": "22600", "SCANS": "22600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsr-2900000000-d304c086ed13caf2cb1d"}, "peaks": [[59.013199, 420.0], [59.842499, 144.0], [71.013199, 366.0], [89.0243, 405.0], [101.0242, 572.0], [107.095299, 182.0], [109.029701, 211.0], [112.814301, 177.0], [137.024307, 275.0], [137.097702, 249.0], [140.221207, 195.0], [140.854996, 180.0], [145.924606, 150.0], [151.003403, 288.0], [161.046005, 254.0], [163.077393, 196.0], [165.754807, 164.0], [166.027298, 999.0], [181.051102, 649.0], [181.072403, 605.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 424.1468 Da; putative annotation: N/A; putative formula: C16H16N12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_39RZM_BESC-360-Clat-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run457:scan:1513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344140", "EXTRACTSCAN": "22601", "SCANS": "22601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-0b4e1b0aa2434eac9042"}, "peaks": [[109.066101, 11.0], [112.985703, 426.0], [123.045303, 17.0], [137.097305, 188.0], [147.922501, 10.0], [180.973206, 278.0], [181.087097, 999.0], [202.078796, 127.0], [202.101105, 14.0], [421.07309, 28.0], [605.223999, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 114.0319 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344141", "EXTRACTSCAN": "22602", "SCANS": "22602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9502000000-b10bae4c1c5ff56ed785"}, "peaks": [[55.018002, 44.0], [57.033501, 74.0], [59.012901, 461.0], [69.033401, 73.0], [71.008598, 31.0], [71.012802, 453.0], [72.992104, 83.0], [73.028503, 236.0], [75.007797, 400.0], [81.033501, 81.0], [83.012802, 149.0], [85.022697, 32.0], [85.028503, 632.0], [87.007797, 366.0], [89.023399, 264.0], [95.013, 97.0], [95.049004, 45.0], [96.959198, 231.0], [97.028397, 60.0], [99.008003, 137.0], [99.044197, 103.0], [100.9869, 32.0], [101.023399, 274.0], [103.002502, 54.0], [109.028297, 52.0], [110.9748, 32.0], [111.008003, 92.0], [111.044098, 42.0], [113.023499, 667.0], [115.002403, 61.0], [115.039001, 43.0], [117.018402, 44.0], [125.023598, 56.0], [127.039101, 43.0], [129.018494, 104.0], [129.054199, 43.0], [131.033905, 104.0], [139.002701, 41.0], [143.033997, 55.0], [145.013306, 49.0], [157.014099, 95.0], [161.044296, 52.0], [163.060394, 161.0], [175.0242, 64.0], [207.050903, 36.0], [219.049698, 32.0], [220.848801, 35.0], [220.8741, 66.0], [339.092285, 999.0], [339.131287, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1106.5577 Da; putative annotation: 20-((Hexopyranosyl-(1->6)hexopyranosyl-(1->6)hexopyranosyl)oxy)-14-hydroxypregn-5-en-3-yl 2,6-dideoxy-4-O-(6-deoxy-3-O-methylhexopyranosyl)-3-O-methylhexopyranoside; putative formula: C53H86O24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1285.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_GE8_01_8333:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344142", "EXTRACTSCAN": "22603", "SCANS": "22603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-1970000000-026829b5016351d2e672"}, "peaks": [[71.015404, 17.0], [85.028397, 57.0], [86.004204, 18.0], [87.010399, 33.0], [89.024101, 106.0], [101.023499, 114.0], [102.055, 18.0], [113.023903, 548.0], [119.034897, 128.0], [125.022301, 66.0], [128.997696, 19.0], [129.012299, 19.0], [131.036301, 70.0], [142.048096, 18.0], [143.033997, 115.0], [149.046295, 48.0], [150.048096, 18.0], [156.078094, 21.0], [159.032303, 55.0], [161.046005, 393.0], [162.015503, 16.0], [173.048904, 19.0], [179.055405, 142.0], [203.054794, 42.0], [210.0914, 17.0], [215.015198, 20.0], [221.068298, 173.0], [235.999496, 16.0], [245.070801, 17.0], [263.07901, 17.0], [311.098694, 28.0], [318.024902, 18.0], [323.092194, 52.0], [353.101013, 40.0], [363.181213, 17.0], [365.085999, 17.0], [485.168793, 17.0], [537.358398, 20.0], [621.442078, 65.0], [765.496826, 17.0], [934.388916, 22.0], [945.55542, 37.0], [946.535278, 24.0], [1107.598755, 135.0], [1108.589844, 35.0], [1210.639282, 25.0], [1239.638916, 999.0], [1240.641235, 283.0], [1241.685547, 65.0], [1242.630615, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1238.5252 Da; putative annotation: N/A; putative formula: C75H74N4O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1401.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C7_GC7_01_3117:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344143", "EXTRACTSCAN": "22604", "SCANS": "22604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1931000000-5e4993c9da09231ea821"}, "peaks": [[85.0317, 302.0], [101.026001, 437.0], [113.023697, 618.0], [119.033401, 354.0], [124.016502, 325.0], [125.023697, 336.0], [127.040802, 586.0], [138.039902, 104.0], [143.037399, 346.0], [149.042892, 99.0], [155.033493, 134.0], [161.046005, 112.0], [163.059692, 999.0], [169.0457, 104.0], [205.070206, 457.0], [211.061401, 100.0], [247.084396, 267.0], [289.0914, 132.0], [399.241394, 100.0], [527.292603, 184.0], [543.281372, 101.0], [545.302917, 197.0], [561.297729, 104.0], [707.352417, 147.0], [835.411621, 250.0], [836.413391, 95.0], [853.410706, 211.0], [963.442627, 147.0], [981.440613, 226.0], [999.469727, 104.0], [1023.440491, 138.0], [1065.457153, 161.0], [1083.486328, 97.0], [1125.471069, 110.0], [1151.513428, 288.0], [1168.51001, 89.0], [1170.525635, 96.0], [1193.540405, 95.0], [1194.527344, 183.0], [1211.529175, 189.0], [1253.530396, 325.0], [1254.602417, 118.0], [1255.521973, 100.0], [1271.589722, 156.0], [1295.529053, 104.0], [1295.575439, 121.0], [1313.591797, 111.0], [1314.585205, 131.0], [1355.569214, 302.0], [1356.588013, 227.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 40.0304 Da; putative annotation: N/A; putative formula: C3H4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E11_NEG:scan:1305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344144", "EXTRACTSCAN": "22605", "SCANS": "22605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9600000000-9200a9e98b1fe934bc7d"}, "peaks": [[56.294399, 244.0], [57.033199, 441.0], [58.799999, 276.0], [59.012501, 676.0], [71.012604, 327.0], [73.028, 530.0], [79.272301, 293.0], [85.028, 541.0], [86.643898, 251.0], [87.043999, 546.0], [88.039001, 366.0], [95.049004, 433.0], [97.027802, 323.0], [97.064499, 899.0], [99.842903, 289.0], [114.9319, 298.0], [132.065308, 698.0], [141.054199, 999.0], [159.064407, 369.0], [172.456604, 282.0], [185.044998, 812.0], [185.162598, 333.0], [192.928802, 554.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 80.017 Da; putative annotation: N/A; putative formula: C5H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344145", "EXTRACTSCAN": "22606", "SCANS": "22606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9711200000-cba5ab90ff2b3618f726"}, "peaks": [[57.033401, 213.0], [59.012798, 340.0], [62.5056, 115.0], [69.033699, 118.0], [71.012802, 344.0], [72.991997, 528.0], [73.028397, 359.0], [75.007698, 329.0], [83.049301, 162.0], [85.028297, 373.0], [87.007599, 332.0], [89.023201, 185.0], [95.049103, 148.0], [97.028297, 203.0], [99.044197, 220.0], [101.023201, 234.0], [107.049004, 125.0], [109.0289, 119.0], [109.064903, 135.0], [110.023903, 163.0], [111.007896, 134.0], [111.043999, 150.0], [112.040199, 112.0], [113.023003, 159.0], [120.667099, 106.0], [121.0653, 136.0], [123.0438, 162.0], [125.059799, 167.0], [127.039001, 147.0], [137.059402, 130.0], [139.038803, 147.0], [141.054794, 163.0], [149.059006, 173.0], [153.055496, 153.0], [160.074799, 114.0], [163.074799, 154.0], [165.089905, 145.0], [175.076508, 139.0], [189.091095, 119.0], [225.710495, 140.0], [225.731201, 186.0], [229.123703, 154.0], [243.141495, 126.0], [273.115692, 117.0], [347.125214, 138.0], [361.138794, 208.0], [377.127289, 204.0], [387.166412, 176.0], [405.132599, 161.0], [423.131592, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 133.065 Da; putative annotation: N/A; putative formula: C5H12NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:3619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344146", "EXTRACTSCAN": "22607", "SCANS": "22607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6910000000-51765802580f64fcb1d3"}, "peaks": [[53.7939, 26.0], [56.114498, 28.0], [59.012798, 69.0], [61.9874, 30.0], [62.283001, 26.0], [71.012802, 96.0], [76.064796, 27.0], [76.819504, 31.0], [85.028297, 57.0], [88.039398, 882.0], [89.023399, 386.0], [89.036697, 54.0], [89.042397, 242.0], [101.0233, 86.0], [113.023499, 45.0], [115.002701, 501.0], [131.033905, 34.0], [141.018097, 49.0], [155.081207, 41.0], [155.173798, 34.0], [156.085007, 57.0], [163.060394, 999.0], [163.075806, 45.0], [173.115799, 26.0], [176.456604, 28.0], [178.965805, 31.0], [181.097504, 676.0], [185.092896, 51.0], [186.096298, 55.0], [209.127899, 27.0], [220.395706, 78.0], [232.549805, 32.0], [251.113998, 146.0], [253.118607, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 512.1745 Da; putative annotation: N/A; putative formula: C34H28N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344147", "EXTRACTSCAN": "22608", "SCANS": "22608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dl-4931100000-23c1e18bef150f71161b"}, "peaks": [[54.465599, 120.0], [59.012901, 463.0], [63.0252, 110.0], [66.736397, 141.0], [71.012901, 356.0], [73.028603, 155.0], [89.023598, 196.0], [101.023499, 246.0], [113.023903, 374.0], [114.054497, 161.0], [116.002403, 159.0], [121.985802, 116.0], [128.034195, 999.0], [131.034195, 288.0], [137.934204, 122.0], [163.462296, 127.0], [164.433502, 137.0], [181.098206, 116.0], [209.128799, 182.0], [222.4319, 240.0], [222.4543, 197.0], [235.6297, 137.0], [291.108704, 320.0], [309.119507, 417.0], [404.015991, 132.0], [441.159393, 437.0], [532.273987, 229.0], [661.321106, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 74.0053 Da; putative annotation: N/A; putative formula: CH3N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344148", "EXTRACTSCAN": "22609", "SCANS": "22609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-8349e141d081db87aa43"}, "peaks": [[59.014, 56.0], [61.816299, 48.0], [64.222099, 56.0], [66.090302, 44.0], [71.014, 54.0], [71.330399, 47.0], [85.029503, 87.0], [87.008904, 999.0], [89.024597, 564.0], [113.024696, 57.0], [127.204803, 50.0], [129.019394, 93.0], [159.029404, 95.0], [177.035507, 542.0], [200.339493, 51.0], [216.703506, 83.0], [251.046494, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 348.0849 Da; putative annotation: N/A; putative formula: C20H17N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_17:scan:1136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344149", "EXTRACTSCAN": "22610", "SCANS": "22610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9510010000-064eca27c298ed0ff6a5"}, "peaks": [[57.3895, 188.0], [59.012699, 347.0], [71.013, 352.0], [72.992104, 413.0], [73.028503, 482.0], [75.008003, 281.0], [78.958099, 294.0], [79.956398, 235.0], [80.875099, 197.0], [80.963997, 363.0], [83.049202, 205.0], [85.028603, 584.0], [87.007698, 435.0], [96.959297, 233.0], [97.028999, 323.0], [99.044197, 210.0], [101.023598, 388.0], [106.876701, 211.0], [109.0289, 193.0], [110.975304, 292.0], [113.023499, 762.0], [125.024399, 196.0], [129.018097, 199.0], [139.039597, 232.0], [163.061401, 292.0], [191.092407, 399.0], [205.050095, 225.0], [225.732407, 316.0], [225.753693, 273.0], [387.494507, 205.0], [468.636505, 189.0], [511.161011, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 27.9953 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089414:DOM_Interlab_LC-MS_Lab32_neg_MS2_A15M_rep3:scan:252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344150", "EXTRACTSCAN": "22611", "SCANS": "22611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-9600000000-f124234b06422f7f68d7"}, "peaks": [[41.003101, 251.0], [41.998299, 94.0], [43.018799, 211.0], [44.998001, 999.0], [55.0187, 166.0], [56.943199, 77.0], [57.034401, 534.0], [58.005798, 71.0], [58.958801, 473.0], [59.013699, 700.0], [69.034302, 431.0], [71.013496, 395.0], [72.992996, 271.0], [73.029198, 545.0], [75.008698, 574.0], [79.957397, 77.0], [80.964897, 69.0], [83.014, 71.0], [83.050201, 115.0], [85.029503, 581.0], [87.0084, 319.0], [87.044998, 158.0], [88.016403, 133.0], [97.029099, 342.0], [99.008698, 199.0], [101.024498, 89.0], [102.9487, 963.0], [104.995399, 52.0], [110.895302, 63.0], [111.008904, 296.0], [111.044701, 86.0], [113.024002, 80.0], [115.040199, 506.0], [117.018997, 72.0], [119.050102, 101.0], [129.018906, 193.0], [129.055893, 274.0], [134.914597, 199.0], [144.866196, 63.0], [145.050705, 50.0], [145.890701, 68.0], [146.898499, 725.0], [146.938599, 179.0], [146.958694, 120.0], [147.024704, 100.0], [147.0448, 95.0], [162.893097, 585.0], [190.852097, 104.0], [191.056, 642.0], [191.071594, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 41.0139 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_66:scan:2681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344151", "EXTRACTSCAN": "22612", "SCANS": "22612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0910000000-2b297fecda1105aca230"}, "peaks": [[161.095993, 287.0], [177.090607, 47.0], [177.090607, 445.0], [177.090607, 510.0], [177.092697, 47.0], [177.092697, 496.0], [177.092697, 496.0], [178.092102, 539.0], [189.0569, 672.0], [189.094101, 518.0], [189.098404, 665.0], [190.058701, 999.0], [204.112198, 205.0], [205.121307, 611.0], [219.099594, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 338.0853 Da; putative annotation: N/A; putative formula: C15H19N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:1576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344152", "EXTRACTSCAN": "22613", "SCANS": "22613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9030030000-91941802b959cf5b2be1"}, "peaks": [[55.294102, 11.0], [59.012901, 12.0], [59.1745, 10.0], [63.322601, 10.0], [70.806702, 12.0], [78.958099, 999.0], [89.023399, 11.0], [96.968597, 528.0], [113.023399, 19.0], [137.481293, 11.0], [157.013397, 14.0], [157.114304, 10.0], [174.145706, 10.0], [205.762802, 11.0], [241.011902, 42.0], [259.021912, 485.0], [303.505798, 17.0], [318.28299, 10.0], [337.078003, 16.0], [373.054413, 69.0], [417.044189, 32.0], [418.083496, 10.0], [499.132385, 21.0], [594.306274, 11.0], [597.107117, 612.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 43.9578 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060115:scan:150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344153", "EXTRACTSCAN": "22614", "SCANS": "22614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-b2494624f63729a2a8ce"}, "peaks": [[91.159897, 11.0], [109.166603, 17.0], [110.032898, 11.0], [122.282501, 14.0], [129.013702, 12.0], [134.043594, 140.0], [135.018494, 999.0], [136.011993, 43.0], [136.959503, 37.0], [137.899399, 10.0], [151.008499, 83.0], [152.0802, 51.0], [153.069794, 14.0], [160.216293, 31.0], [161.2211, 23.0], [163.566895, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-3-(4-piperidinyl)-1H-indole (delta mass: 62.0091 Da; putative annotation: N/A; putative formula: H2N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:1166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344154", "EXTRACTSCAN": "22615", "SCANS": "22615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-11b1dcc6011b3641022a"}, "peaks": [[85.028198, 21.0], [147.044098, 200.0], [148.955704, 15.0], [173.132797, 120.0], [174.067795, 31.0], [175.076004, 18.0], [175.112106, 19.0], [177.091202, 86.0], [179.106506, 18.0], [205.123001, 14.0], [217.123093, 999.0], [235.133301, 15.0], [261.11261, 21.0], [279.123901, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 254.2276 Da; putative annotation: N/A; putative formula: C15H31N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098358_n:scan:1614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344155", "EXTRACTSCAN": "22616", "SCANS": "22616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059t-9730230000-8b4e7a004ca86cd1dfa5"}, "peaks": [[59.012299, 416.0], [67.882896, 123.0], [67.886597, 133.0], [71.012299, 347.0], [73.028, 135.0], [83.048698, 259.0], [83.512199, 122.0], [85.028099, 306.0], [87.044098, 173.0], [88.566597, 130.0], [89.022697, 166.0], [97.028198, 148.0], [97.985199, 131.0], [99.043999, 188.0], [101.023102, 202.0], [109.462997, 122.0], [111.043999, 136.0], [113.023003, 139.0], [115.0382, 166.0], [137.096298, 192.0], [139.0755, 183.0], [145.424896, 169.0], [158.713394, 137.0], [167.315201, 134.0], [171.102005, 174.0], [178.876694, 149.0], [187.096298, 271.0], [195.064896, 246.0], [209.079605, 248.0], [223.096802, 174.0], [271.229187, 702.0], [433.281586, 618.0], [585.689819, 173.0], [595.338928, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 280.1113 Da; putative annotation: N/A; putative formula: C19H12N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344156", "EXTRACTSCAN": "22617", "SCANS": "22617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0770-9110100000-6802c7b8b834bf6e2bb7"}, "peaks": [[52.915401, 141.0], [53.551899, 131.0], [56.537102, 143.0], [59.012402, 618.0], [60.1129, 171.0], [62.753399, 142.0], [71.012299, 358.0], [72.991699, 305.0], [75.007202, 625.0], [79.614403, 160.0], [79.955704, 485.0], [80.963898, 327.0], [85.027901, 999.0], [87.007599, 170.0], [91.792603, 249.0], [93.929901, 176.0], [99.007103, 206.0], [113.023102, 690.0], [146.595001, 172.0], [175.0242, 190.0], [295.149902, 233.0], [297.113495, 395.0], [297.173615, 192.0], [446.078888, 203.0], [473.142914, 332.0], [473.240295, 475.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 96.0108 Da; putative annotation: N/A; putative formula: C7N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:4541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344157", "EXTRACTSCAN": "22618", "SCANS": "22618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9530100000-d7ff4f03785461c8bccd"}, "peaks": [[59.012501, 575.0], [71.012497, 310.0], [75.007401, 226.0], [85.028099, 667.0], [87.007401, 219.0], [89.022301, 203.0], [91.189903, 142.0], [99.008003, 234.0], [99.1558, 156.0], [113.023201, 739.0], [135.044006, 169.0], [139.5298, 190.0], [165.054504, 652.0], [260.2995, 162.0], [287.091797, 999.0], [463.125397, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 98.0226 Da; putative annotation: N/A; putative formula: C2H2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_65_EMR_04_42_DD_Hilic_neg-EMR_04_42_DD:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344158", "EXTRACTSCAN": "22619", "SCANS": "22619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h93-3960000000-21cdc57f305715d5e2b7"}, "peaks": [[41.999001, 733.0], [83.022598, 41.0], [84.008301, 246.0], [84.014603, 205.0], [88.040001, 126.0], [99.018501, 133.0], [101.035698, 999.0], [113.033897, 618.0], [115.001801, 48.0], [115.050301, 72.0], [127.013702, 277.0], [145.059906, 269.0], [145.072205, 161.0], [158.054794, 225.0], [171.0448, 292.0], [182.861694, 302.0], [188.064301, 123.0], [201.063202, 158.0], [204.832397, 256.0], [206.831207, 193.0], [222.852402, 500.0], [224.845993, 436.0], [231.074203, 170.0], [260.945892, 72.0], [261.164886, 542.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 151.0478 Da; putative annotation: N/A; putative formula: C4H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344159", "EXTRACTSCAN": "22620", "SCANS": "22620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9600000000-43e310d0171c6f1b3b82"}, "peaks": [[55.1012, 168.0], [56.006199, 176.0], [59.013302, 483.0], [63.338699, 167.0], [65.2873, 167.0], [71.013397, 562.0], [74.153603, 218.0], [74.772202, 182.0], [85.029099, 918.0], [85.282898, 229.0], [85.516998, 188.0], [87.008102, 254.0], [89.0242, 489.0], [92.065697, 302.0], [92.070503, 309.0], [98.618301, 181.0], [99.705399, 190.0], [113.0243, 267.0], [115.047501, 214.0], [119.0354, 311.0], [123.008797, 199.0], [125.024696, 387.0], [126.325996, 185.0], [150.055893, 240.0], [151.059998, 376.0], [164.435394, 186.0], [168.006897, 251.0], [179.056702, 999.0], [216.105301, 186.0], [239.775497, 256.0], [313.113098, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 128.1444 Da; putative annotation: N/A; putative formula: C6H16N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4a-B-CC:scan:6281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344160", "EXTRACTSCAN": "22621", "SCANS": "22621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9316000000-b7ccbcbe0d17fa4f4b9a"}, "peaks": [[59.012299, 706.0], [62.140701, 94.0], [71.012299, 226.0], [71.364799, 114.0], [72.431801, 105.0], [79.076103, 100.0], [85.028198, 205.0], [86.991898, 102.0], [89.023003, 226.0], [96.958603, 850.0], [98.872803, 121.0], [101.022797, 145.0], [117.2285, 121.0], [119.0336, 153.0], [140.292603, 127.0], [142.9198, 97.0], [144.140106, 125.0], [158.529297, 125.0], [163.112198, 228.0], [207.102295, 185.0], [210.353897, 121.0], [259.013306, 322.0], [307.120392, 999.0], [387.100189, 316.0], [387.165192, 792.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 162.0294 Da; putative annotation: N/A; putative formula: C5H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-06-ESIneg_01_30829:scan:1154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344161", "EXTRACTSCAN": "22622", "SCANS": "22622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-2918020000-a3738d6a20f079dd155c"}, "peaks": [[71.012802, 174.0], [73.038696, 43.0], [73.150299, 35.0], [74.055298, 76.0], [85.029701, 160.0], [88.090698, 111.0], [95.951599, 85.0], [113.548897, 34.0], [132.022095, 53.0], [135.0466, 421.0], [135.096497, 27.0], [136.048798, 59.0], [149.060303, 95.0], [160.014694, 101.0], [160.990005, 43.0], [161.024597, 561.0], [161.105804, 34.0], [161.167297, 32.0], [161.5495, 47.0], [161.981506, 55.0], [162.029404, 157.0], [162.139099, 32.0], [162.499207, 50.0], [178.884293, 35.0], [178.9328, 27.0], [179.033997, 381.0], [180.170303, 29.0], [221.457306, 81.0], [224.256302, 31.0], [233.042297, 64.0], [281.06601, 145.0], [323.077393, 76.0], [324.084808, 72.0], [337.565399, 35.0], [340.821686, 72.0], [340.842712, 61.0], [340.990509, 35.0], [341.088196, 999.0], [341.221405, 102.0], [341.59079, 31.0], [341.736511, 34.0], [342.091095, 227.0], [343.045685, 73.0], [343.0896, 64.0], [343.471802, 31.0], [365.087189, 53.0], [383.105286, 69.0], [420.053589, 41.0], [441.131012, 63.0], [503.1409, 744.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 138.0684 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_054:scan:1460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344162", "EXTRACTSCAN": "22623", "SCANS": "22623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9700000000-30509361089758406033"}, "peaks": [[55.009399, 399.0], [56.0499, 434.0], [57.0336, 602.0], [59.0126, 999.0], [72.992302, 827.0], [85.028198, 825.0], [87.007004, 647.0], [97.028603, 574.0], [111.043098, 742.0], [121.065002, 538.0], [135.0802, 655.0], [137.061905, 558.0], [151.074097, 664.0], [178.289307, 683.0], [179.104599, 800.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 598.6574 Da; putative annotation: N/A; putative formula: C42H82N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_2_NEG_C18:scan:14259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344163", "EXTRACTSCAN": "22624", "SCANS": "22624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4392000000-09882422a70354ba38bb"}, "peaks": [[59.882801, 45.0], [67.394897, 45.0], [78.1166, 45.0], [78.958801, 999.0], [96.969902, 96.0], [152.995697, 291.0], [168.043198, 500.0], [169.046799, 80.0], [183.470001, 48.0], [214.100098, 46.0], [223.002106, 148.0], [241.012604, 584.0], [242.015396, 83.0], [255.233704, 619.0], [256.236511, 138.0], [257.241089, 71.0], [259.022186, 57.0], [279.234497, 208.0], [281.249298, 220.0], [283.262787, 57.0], [303.233398, 121.0], [304.237701, 83.0], [305.248413, 320.0], [306.253601, 74.0], [321.138, 51.0], [391.229889, 90.0], [463.9534, 51.0], [545.53717, 55.0], [686.319397, 44.0], [799.66217, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 214.1565 Da; putative annotation: N/A; putative formula: C12H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344164", "EXTRACTSCAN": "22625", "SCANS": "22625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-6904000000-8a635489ebc0ed5ff6a6"}, "peaks": [[50.7742, 36.0], [53.219799, 34.0], [56.951801, 37.0], [59.012901, 441.0], [67.992897, 34.0], [71.0131, 348.0], [72.220497, 34.0], [73.0289, 73.0], [77.892601, 40.0], [85.0289, 245.0], [89.023903, 200.0], [91.412201, 36.0], [101.0242, 71.0], [106.497101, 43.0], [109.666397, 41.0], [110.279602, 45.0], [112.674797, 42.0], [116.952301, 40.0], [118.980301, 48.0], [132.177994, 40.0], [135.214096, 40.0], [140.072006, 103.0], [141.600693, 36.0], [171.138794, 589.0], [184.170395, 842.0], [194.103104, 311.0], [258.991211, 46.0], [269.550598, 45.0], [270.208191, 76.0], [330.228485, 62.0], [348.238495, 999.0], [372.183197, 65.0], [390.19809, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 302.1887 Da; putative annotation: N/A; putative formula: C12H26N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_29:scan:3413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344165", "EXTRACTSCAN": "22626", "SCANS": "22626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3900000000-728280f57f50ccf735ee"}, "peaks": [[55.678699, 121.0], [59.014099, 221.0], [60.744499, 128.0], [72.994499, 205.0], [85.028801, 218.0], [101.027603, 124.0], [113.023804, 639.0], [125.798103, 129.0], [146.412399, 174.0], [187.379501, 135.0], [193.029007, 999.0], [495.233185, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 137.0487 Da; putative annotation: N/A; putative formula: C7H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_132NEG:scan:4193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344166", "EXTRACTSCAN": "22627", "SCANS": "22627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-1942100000-ec41fb34569cb58c3bce"}, "peaks": [[50.1777, 68.0], [55.3563, 56.0], [56.012199, 66.0], [93.035103, 204.0], [118.402702, 65.0], [120.546303, 55.0], [120.551697, 68.0], [125.985802, 62.0], [129.014206, 525.0], [136.036407, 61.0], [136.041702, 999.0], [149.544495, 97.0], [154.858704, 64.0], [161.957199, 67.0], [172.041794, 85.0], [176.5298, 64.0], [189.0681, 87.0], [205.063797, 89.0], [206.030502, 574.0], [223.057297, 580.0], [326.22821, 62.0], [360.10611, 672.0], [430.407013, 63.0], [457.159302, 177.0], [458.134491, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 129.9147 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC87:scan:476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344167", "EXTRACTSCAN": "22628", "SCANS": "22628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9833000000-20e1d8890b30b38eaec7"}, "peaks": [[50.2561, 61.0], [50.5522, 78.0], [51.028702, 64.0], [52.133202, 64.0], [52.5354, 59.0], [55.477798, 73.0], [56.5812, 66.0], [59.0121, 531.0], [61.011002, 81.0], [61.986599, 127.0], [71.012199, 366.0], [72.601501, 78.0], [75.867104, 89.0], [79.956001, 93.0], [85.027901, 365.0], [87.007004, 103.0], [89.022697, 197.0], [91.904297, 119.0], [96.958702, 177.0], [99.007004, 168.0], [101.023003, 132.0], [110.939796, 160.0], [113.022903, 999.0], [119.034103, 109.0], [127.969597, 105.0], [134.894196, 100.0], [146.864899, 135.0], [149.059906, 142.0], [158.950104, 168.0], [164.835297, 136.0], [175.023407, 409.0], [184.673706, 97.0], [208.969193, 175.0], [236.361694, 85.0], [251.035294, 87.0], [285.990112, 134.0], [286.171997, 99.0], [286.974915, 483.0], [288.000397, 110.0], [322.949493, 611.0], [323.116486, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5'-diphosphate (delta mass: 78.9821 Da; putative annotation: N/A; putative formula: H2NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS267:Person16_RBC_youth_NEG:scan:551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344168", "EXTRACTSCAN": "22629", "SCANS": "22629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0100900000-359863d3e2536cb3991b"}, "peaks": [[158.922394, 51.0], [158.923904, 94.0], [158.9254, 113.0], [158.926895, 93.0], [158.928406, 50.0], [176.932297, 26.0], [176.934097, 45.0], [176.935898, 52.0], [176.937607, 43.0], [176.939407, 22.0], [197.081894, 20.0], [197.084, 22.0], [197.176102, 45.0], [197.178207, 77.0], [197.180298, 90.0], [197.182404, 74.0], [197.184402, 42.0], [272.94751, 35.0], [272.950897, 80.0], [272.954315, 120.0], [272.957703, 126.0], [272.96109, 93.0], [272.964508, 44.0], [370.930908, 21.0], [370.93631, 23.0], [386.274506, 24.0], [386.280212, 24.0], [404.096588, 19.0], [407.993103, 156.0], [407.99939, 475.0], [408.005615, 836.0], [408.01181, 999.0], [408.018097, 838.0], [408.024292, 475.0], [408.030487, 152.0], [408.979187, 62.0], [408.985504, 166.0], [408.991699, 260.0], [408.997986, 282.0], [409.004211, 220.0], [409.010498, 125.0], [409.016693, 55.0], [409.02301, 26.0], [481.979614, 22.0], [481.98761, 21.0], [484.082092, 20.0], [484.09021, 38.0], [484.098206, 47.0], [484.106293, 41.0], [484.114288, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 221.0476 Da; putative annotation: N/A; putative formula: C14H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_II_MSMS:scan:97", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344169", "EXTRACTSCAN": "22630", "SCANS": "22630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bc-1930300000-ba0c2298edf8840c48b9"}, "peaks": [[59.013302, 97.0], [60.7351, 16.0], [71.013397, 23.0], [83.013603, 13.0], [89.0243, 127.0], [100.040398, 139.0], [101.024597, 341.0], [107.401497, 11.0], [119.035599, 999.0], [120.762001, 12.0], [120.766998, 12.0], [142.051697, 113.0], [153.031296, 16.0], [154.051804, 62.0], [160.062302, 30.0], [166.051804, 14.0], [184.062195, 56.0], [202.073303, 49.0], [220.083801, 580.0], [285.111786, 16.0], [287.089813, 17.0], [345.132202, 144.0], [405.117706, 23.0], [405.153687, 82.0], [441.100494, 12.0], [441.130402, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 27.986 Da; putative annotation: N/A; putative formula: CHO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:4536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344170", "EXTRACTSCAN": "22631", "SCANS": "22631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-9510000000-e979180bb159d7829870"}, "peaks": [[44.995499, 856.0], [54.848701, 856.0], [55.013199, 856.0], [57.035999, 999.0], [59.006699, 999.0], [68.996498, 856.0], [70.992897, 999.0], [73.025002, 999.0], [85.022202, 999.0], [90.992401, 856.0], [116.952202, 856.0], [119.015999, 856.0], [123.012299, 856.0], [131.003296, 856.0], [138.973907, 856.0], [143.895905, 856.0], [158.591095, 856.0], [203.041107, 856.0], [219.177704, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 502.3306 Da; putative annotation: N/A; putative formula: C31H42N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098421_n:scan:1734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344171", "EXTRACTSCAN": "22632", "SCANS": "22632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-8911002000-beb62bbfcaaa4d571836"}, "peaks": [[58.295101, 270.0], [59.012402, 702.0], [63.776901, 288.0], [71.012398, 568.0], [89.023003, 999.0], [101.023003, 443.0], [119.033699, 656.0], [166.702896, 303.0], [179.055099, 499.0], [179.069107, 364.0], [184.083298, 309.0], [193.083893, 540.0], [209.079102, 614.0], [313.236511, 480.0], [643.642883, 392.0], [665.775818, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 79.9568 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:71", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344172", "EXTRACTSCAN": "22633", "SCANS": "22633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006w-9330000000-004b92b19fd5ad5cc518"}, "peaks": [[54.241199, 17.0], [57.033199, 34.0], [59.012501, 176.0], [62.618698, 14.0], [69.369904, 40.0], [69.374001, 57.0], [71.012497, 76.0], [72.991898, 23.0], [73.028099, 42.0], [78.957703, 22.0], [79.956001, 49.0], [80.963799, 186.0], [82.959702, 21.0], [83.012398, 32.0], [85.028099, 212.0], [87.007401, 18.0], [87.364197, 16.0], [92.232597, 18.0], [95.048698, 39.0], [96.775597, 22.0], [96.780899, 28.0], [96.9524, 38.0], [96.958801, 999.0], [96.9636, 16.0], [97.027802, 27.0], [101.023399, 86.0], [101.768501, 16.0], [123.0439, 18.0], [131.0336, 123.0], [143.409607, 18.0], [143.908707, 19.0], [152.984604, 27.0], [175.060104, 116.0], [193.070801, 505.0], [212.858902, 18.0], [241.001694, 70.0], [248.991394, 16.0], [259.18869, 17.0], [273.028412, 714.0], [273.058197, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 152.0836 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:50_EPA_acid_H2O2_KOH_phosphite:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344173", "EXTRACTSCAN": "22634", "SCANS": "22634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mox-5892000000-8cb6e59720286aff7237"}, "peaks": [[58.005901, 77.0], [59.013699, 525.0], [63.677299, 71.0], [69.0345, 115.0], [71.013603, 87.0], [74.434502, 68.0], [75.082802, 87.0], [75.7817, 79.0], [81.746002, 81.0], [83.050102, 226.0], [83.415001, 74.0], [93.0345, 86.0], [96.378403, 74.0], [108.197601, 86.0], [109.065598, 112.0], [111.044998, 116.0], [114.031998, 350.0], [123.081802, 109.0], [125.097099, 208.0], [161.097107, 313.0], [169.087006, 627.0], [173.475906, 92.0], [177.128799, 123.0], [179.107697, 205.0], [181.086807, 97.0], [205.086899, 175.0], [221.117996, 228.0], [223.061005, 102.0], [223.097702, 591.0], [239.128906, 352.0], [241.108307, 999.0], [280.592285, 94.0], [283.11911, 173.0], [301.129608, 885.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 27.0901 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16500_NEG:scan:3806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344174", "EXTRACTSCAN": "22635", "SCANS": "22635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdi-0900000000-ed59111d7dfbcca6c153"}, "peaks": [[83.049698, 37.0], [92.995399, 110.0], [93.009003, 63.0], [99.022598, 17.0], [103.8106, 17.0], [104.994797, 20.0], [107.086403, 23.0], [114.009598, 153.0], [119.3815, 18.0], [120.990601, 122.0], [123.081497, 111.0], [124.0112, 19.0], [124.369003, 18.0], [125.007004, 190.0], [125.024399, 19.0], [125.061096, 64.0], [125.097198, 999.0], [125.106499, 33.0], [128.995895, 65.0], [129.015594, 35.0], [140.058105, 16.0], [140.996796, 40.0], [141.020798, 380.0], [141.091904, 27.0], [142.0047, 201.0], [148.985306, 32.0], [149.002701, 21.0], [150.988602, 147.0], [153.006393, 89.0], [154.0103, 586.0], [167.594299, 19.0], [168.991592, 348.0], [169.015503, 478.0], [169.033005, 128.0], [169.049698, 24.0], [169.087006, 582.0], [169.122696, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 61.0305 Da; putative annotation: N/A; putative formula: C5H3NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "150.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:1351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344175", "EXTRACTSCAN": "22636", "SCANS": "22636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9400000000-8c590fa06bcd8c965656"}, "peaks": [[55.017601, 40.0], [59.0126, 509.0], [66.008598, 20.0], [66.0336, 59.0], [67.017799, 30.0], [70.681503, 41.0], [70.684898, 17.0], [71.012604, 999.0], [71.016602, 32.0], [72.991798, 25.0], [73.028198, 78.0], [80.049301, 193.0], [81.033096, 26.0], [83.012497, 51.0], [85.028198, 85.0], [87.007301, 30.0], [89.023201, 271.0], [91.201302, 14.0], [99.007896, 16.0], [101.023201, 378.0], [108.044296, 209.0], [108.573303, 16.0], [113.023399, 23.0], [119.033401, 28.0], [120.044197, 246.0], [131.033707, 20.0], [133.014099, 72.0], [150.042297, 19.0], [150.054794, 380.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 428.3645 Da; putative annotation: N/A; putative formula: C29H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.389000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:2733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344176", "EXTRACTSCAN": "22637", "SCANS": "22637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900200000-63822f2fc5a05c65cc6d"}, "peaks": [[59.012199, 313.0], [59.354698, 105.0], [71.0121, 262.0], [72.991501, 205.0], [75.007202, 428.0], [85.028, 719.0], [87.007103, 119.0], [91.985603, 107.0], [99.007103, 316.0], [112.9842, 164.0], [113.022797, 999.0], [117.0177, 145.0], [117.308701, 100.0], [129.018295, 155.0], [134.452805, 127.0], [143.460205, 138.0], [153.909607, 117.0], [163.075195, 767.0], [175.023895, 224.0], [345.244202, 147.0], [347.590088, 147.0], [427.357697, 245.0], [467.316589, 518.0], [570.182312, 129.0], [603.393494, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 360.0762 Da; putative annotation: N/A; putative formula: C18H17O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_55:scan:1499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344177", "EXTRACTSCAN": "22638", "SCANS": "22638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02di-0304498560-471df0a53dd3e116bde9"}, "peaks": [[161.043594, 648.0], [179.056396, 544.0], [341.104614, 318.0], [341.104614, 414.0], [341.107605, 388.0], [341.110504, 422.0], [425.122986, 574.0], [425.126312, 555.0], [425.280212, 130.0], [444.137695, 292.0], [503.146393, 414.0], [503.153503, 359.0], [503.157104, 437.0], [503.730988, 329.0], [545.172302, 544.0], [545.176025, 411.0], [587.172913, 311.0], [587.176819, 229.0], [587.180603, 314.0], [605.183899, 344.0], [605.672607, 181.0], [665.185913, 622.0], [665.198181, 999.0], [665.2146, 451.0], [665.218689, 411.0], [702.184509, 233.0], [707.211914, 174.0], [707.216125, 418.0], [707.228821, 311.0], [708.226318, 311.0], [708.712585, 44.0], [749.237427, 514.0], [827.252686, 699.0], [863.224304, 422.0], [863.233704, 329.0], [863.233704, 422.0], [863.233704, 659.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 827.257 Da; putative annotation: N/A; putative formula: C31H41N9O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "976.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344178", "EXTRACTSCAN": "22639", "SCANS": "22639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5900010000-5a482f2c0085dd465b07"}, "peaks": [[71.012802, 560.0], [73.575798, 170.0], [75.181, 164.0], [76.8685, 165.0], [83.890701, 165.0], [85.028603, 193.0], [87.662102, 154.0], [89.0233, 307.0], [101.023499, 464.0], [105.864098, 145.0], [113.023598, 999.0], [128.0345, 356.0], [131.033997, 316.0], [142.238297, 158.0], [147.604401, 159.0], [149.976807, 170.0], [198.044205, 194.0], [221.338104, 273.0], [433.385101, 178.0], [514.156372, 265.0], [580.168518, 226.0], [646.2005, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 117.043 Da; putative annotation: N/A; putative formula: C4H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344179", "EXTRACTSCAN": "22640", "SCANS": "22640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2920000000-b5699b21bda0c93bc7ac"}, "peaks": [[59.013, 334.0], [71.013, 127.0], [74.023804, 257.0], [85.028603, 135.0], [89.023399, 326.0], [101.0233, 150.0], [113.023102, 117.0], [116.034599, 999.0], [116.927696, 273.0], [119.034302, 131.0], [128.034698, 552.0], [129.018997, 184.0], [146.045105, 306.0], [149.097504, 87.0], [167.020599, 363.0], [170.492905, 131.0], [174.076797, 266.0], [177.041199, 113.0], [200.056702, 331.0], [201.062195, 83.0], [237.061295, 336.0], [247.865906, 89.0], [250.455795, 99.0], [424.975098, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 275.1011 Da; putative annotation: N/A; putative formula: C11H17NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:3425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344180", "EXTRACTSCAN": "22641", "SCANS": "22641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9201000000-176578edf243bc13ebc0"}, "peaks": [[58.005402, 139.0], [58.0056, 171.0], [58.005798, 126.0], [59.013, 128.0], [59.013199, 227.0], [59.013401, 310.0], [59.013599, 257.0], [59.013802, 152.0], [71.012703, 115.0], [71.013, 363.0], [71.013199, 685.0], [71.013496, 999.0], [71.013802, 909.0], [71.014099, 561.0], [71.014397, 239.0], [72.992302, 171.0], [72.992599, 289.0], [72.992897, 362.0], [72.993202, 271.0], [72.9935, 154.0], [79.957397, 112.0], [84.044899, 149.0], [84.045197, 236.0], [84.045601, 250.0], [84.045998, 166.0], [85.0289, 121.0], [85.029297, 188.0], [85.029701, 190.0], [85.030098, 123.0], [89.023903, 191.0], [89.0243, 280.0], [89.024696, 255.0], [89.025101, 157.0], [101.023399, 160.0], [101.023903, 275.0], [101.0243, 359.0], [101.024803, 281.0], [101.025299, 164.0], [113.023903, 110.0], [113.024498, 129.0], [119.034401, 114.0], [119.035004, 142.0], [184.060593, 161.0], [184.061798, 190.0], [184.063004, 136.0], [364.119995, 207.0], [364.123291, 327.0], [364.126587, 343.0], [364.129913, 228.0], [364.133209, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 59.008 Da; putative annotation: N/A; putative formula: HN3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:5006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344181", "EXTRACTSCAN": "22642", "SCANS": "22642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1930000000-b62e87c9ea82dba8ff7c"}, "peaks": [[78.957703, 87.0], [90.984703, 112.0], [91.7985, 10.0], [144.868698, 368.0], [153.000107, 11.0], [156.912201, 22.0], [167.016205, 22.0], [168.024399, 15.0], [181.032196, 78.0], [195.048096, 104.0], [195.065308, 11.0], [196.055695, 999.0], [197.062897, 17.0], [198.905594, 13.0], [211.0793, 334.0], [218.868103, 86.0], [219.844406, 11.0], [227.034805, 13.0], [236.841599, 60.0], [236.879105, 45.0], [255.029694, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 192.0788 Da; putative annotation: N/A; putative formula: C11H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344182", "EXTRACTSCAN": "22643", "SCANS": "22643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-8910100000-2479c14b042649d6f825"}, "peaks": [[57.033401, 285.0], [59.012798, 664.0], [69.033302, 226.0], [71.012802, 368.0], [72.992104, 999.0], [73.028603, 698.0], [75.007698, 604.0], [83.012604, 291.0], [85.028297, 406.0], [87.007896, 596.0], [87.044197, 235.0], [95.049301, 199.0], [97.028397, 435.0], [99.007599, 249.0], [99.0438, 410.0], [101.023201, 354.0], [109.028198, 267.0], [109.064903, 277.0], [111.007599, 212.0], [111.043999, 317.0], [113.0233, 274.0], [115.038696, 266.0], [121.064903, 304.0], [123.0439, 367.0], [125.023399, 268.0], [125.0597, 287.0], [127.0392, 239.0], [135.080795, 241.0], [137.060104, 269.0], [139.039307, 197.0], [149.059906, 195.0], [151.039093, 245.0], [151.075394, 254.0], [153.054901, 264.0], [163.075394, 236.0], [165.054794, 216.0], [167.069901, 207.0], [175.075607, 196.0], [177.091293, 202.0], [179.070801, 267.0], [181.086197, 194.0], [189.091904, 273.0], [191.071106, 282.0], [205.0867, 233.0], [219.129105, 607.0], [219.155304, 227.0], [231.101593, 202.0], [335.11319, 202.0], [429.135315, 607.0], [429.176086, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 248.1055 Da; putative annotation: N/A; putative formula: C7H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096937_n:scan:798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344183", "EXTRACTSCAN": "22644", "SCANS": "22644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fw0-9640600000-1487b61f63e651e0dfbe"}, "peaks": [[59.012299, 459.0], [62.333, 79.0], [64.746597, 87.0], [71.012199, 228.0], [73.028099, 116.0], [78.888802, 88.0], [78.919701, 101.0], [83.012199, 115.0], [85.027901, 181.0], [89.022903, 144.0], [99.920502, 89.0], [101.023003, 355.0], [103.306297, 108.0], [170.428894, 99.0], [189.055206, 674.0], [203.071396, 132.0], [250.084793, 155.0], [265.109192, 516.0], [306.434601, 103.0], [412.138214, 124.0], [423.275604, 112.0], [427.162201, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 57.9265 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096888_n:scan:103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344184", "EXTRACTSCAN": "22645", "SCANS": "22645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9610000000-28fa8a9cb678924065ba"}, "peaks": [[57.033199, 128.0], [57.412701, 96.0], [59.012402, 652.0], [61.986801, 118.0], [65.242599, 108.0], [66.204498, 93.0], [69.032997, 136.0], [71.012299, 590.0], [72.9916, 573.0], [73.028, 541.0], [75.004402, 92.0], [75.007401, 999.0], [75.524498, 98.0], [80.915298, 196.0], [83.012199, 119.0], [85.027901, 529.0], [87.0075, 270.0], [89.022697, 237.0], [95.012398, 172.0], [96.958603, 262.0], [101.022903, 322.0], [110.924797, 196.0], [113.023003, 737.0], [117.3368, 115.0], [129.018204, 220.0], [131.033401, 196.0], [138.919907, 492.0], [139.049896, 855.0], [148.073502, 104.0], [149.044296, 717.0], [161.980896, 391.0], [164.926102, 177.0], [207.033401, 184.0], [207.050293, 574.0], [207.087204, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 159.9794 Da; putative annotation: N/A; putative formula: C8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:6228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344185", "EXTRACTSCAN": "22646", "SCANS": "22646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i03-2790000000-d8610243733ea2633152"}, "peaks": [[54.737499, 55.0], [59.259998, 64.0], [67.298599, 64.0], [69.2118, 57.0], [71.013, 85.0], [71.310204, 53.0], [73.028999, 92.0], [86.983902, 67.0], [92.168999, 65.0], [92.862602, 62.0], [101.024002, 80.0], [108.261902, 72.0], [115.664597, 66.0], [120.598701, 69.0], [131.145096, 72.0], [131.580597, 74.0], [133.414993, 66.0], [137.0242, 70.0], [137.636093, 69.0], [149.564804, 76.0], [161.024307, 107.0], [161.081696, 489.0], [163.040207, 68.0], [178.998703, 68.0], [189.019394, 76.0], [191.019501, 88.0], [191.035294, 102.0], [191.056305, 219.0], [193.014008, 461.0], [194.017502, 98.0], [205.050903, 217.0], [209.030197, 124.0], [217.014603, 106.0], [218.993393, 999.0], [219.997406, 149.0], [233.505402, 78.0], [249.040405, 171.0], [251.019501, 604.0], [261.003906, 243.0], [293.030212, 151.0], [337.019714, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 120.0424 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_6:scan:239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344186", "EXTRACTSCAN": "22647", "SCANS": "22647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2391000000-9ac3a48b1fa87c9f1786"}, "peaks": [[71.009598, 229.0], [99.0513, 107.0], [100.035004, 76.0], [111.050697, 26.0], [112.034897, 13.0], [117.061203, 83.0], [118.045303, 14.0], [129.060303, 13.0], [131.039902, 10.0], [140.065201, 35.0], [157.091003, 15.0], [182.085602, 215.0], [186.117096, 141.0], [200.095993, 92.0], [201.079697, 42.0], [212.095398, 102.0], [213.079697, 10.0], [218.105804, 11.0], [240.126404, 113.0], [258.136505, 63.0], [284.114899, 999.0], [285.118011, 35.0], [302.124786, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 632.2915 Da; putative annotation: N/A; putative formula: C28H40N8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:1238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344187", "EXTRACTSCAN": "22648", "SCANS": "22648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9810000000-e919dc27e653b8944cae"}, "peaks": [[55.0182, 65.0], [57.033699, 61.0], [59.012901, 162.0], [60.2742, 46.0], [71.012901, 185.0], [72.992401, 75.0], [73.028397, 78.0], [77.504501, 53.0], [79.0186, 74.0], [83.012901, 157.0], [83.201103, 49.0], [84.021202, 58.0], [85.028702, 117.0], [89.023399, 451.0], [89.882202, 49.0], [94.595901, 49.0], [97.028503, 138.0], [99.007797, 270.0], [99.044701, 59.0], [101.023499, 64.0], [113.023499, 999.0], [114.031303, 102.0], [115.039299, 86.0], [125.0233, 76.0], [129.018494, 168.0], [143.034302, 274.0], [166.289993, 49.0], [171.066406, 62.0], [173.045593, 188.0], [218.5849, 54.0], [219.154495, 120.0], [219.180496, 163.0], [259.10849, 60.0], [401.352112, 48.0], [543.065186, 53.0], [581.816406, 51.0], [673.177307, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 70.0332 Da; putative annotation: N/A; putative formula: C4H7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep3:scan:800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344188", "EXTRACTSCAN": "22649", "SCANS": "22649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9620000000-73d42d2cc0c16dda5e35"}, "peaks": [[53.729301, 247.0], [57.033501, 378.0], [59.012798, 972.0], [69.033699, 323.0], [71.012901, 368.0], [72.991997, 999.0], [73.028503, 537.0], [74.016403, 251.0], [74.069702, 285.0], [74.072304, 250.0], [79.956299, 258.0], [80.964104, 550.0], [81.033302, 263.0], [85.028503, 919.0], [87.007698, 706.0], [87.044098, 400.0], [89.023399, 247.0], [96.959, 452.0], [97.269501, 242.0], [98.024002, 295.0], [99.007698, 490.0], [99.0438, 239.0], [101.0233, 450.0], [111.044197, 510.0], [112.039497, 452.0], [113.0233, 527.0], [116.927498, 750.0], [121.064796, 338.0], [124.039902, 257.0], [125.023399, 340.0], [127.038803, 377.0], [133.065201, 325.0], [135.080597, 242.0], [137.060196, 368.0], [161.096405, 262.0], [163.075897, 393.0], [175.112396, 303.0], [177.054901, 263.0], [177.091599, 303.0], [187.112198, 308.0], [203.107605, 257.0], [207.065399, 244.0], [209.922394, 301.0], [209.932205, 575.0], [229.123596, 355.0], [231.1017, 316.0], [247.133698, 311.0], [303.508606, 349.0], [397.1138, 363.0], [423.093414, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 281.0564 Da; putative annotation: N/A; putative formula: C11H12N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344189", "EXTRACTSCAN": "22650", "SCANS": "22650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9670000000-a9bd1bfe97aa31204a34"}, "peaks": [[59.013401, 28.0], [60.095001, 21.0], [61.821098, 27.0], [63.962002, 39.0], [71.013702, 69.0], [72.016998, 28.0], [73.029297, 73.0], [78.854202, 25.0], [78.982101, 26.0], [78.985901, 313.0], [87.008598, 43.0], [89.024399, 730.0], [90.027603, 125.0], [92.064102, 33.0], [97.029297, 57.0], [101.0243, 179.0], [102.027702, 59.0], [108.8573, 32.0], [113.024498, 34.0], [119.034798, 69.0], [119.317902, 32.0], [143.034897, 88.0], [144.037994, 68.0], [161.045303, 208.0], [162.049103, 97.0], [165.197296, 26.0], [168.760605, 28.0], [179.056396, 66.0], [180.059006, 61.0], [189.040604, 38.0], [190.042999, 33.0], [208.008698, 60.0], [208.028397, 999.0], [221.065598, 145.0], [222.070496, 122.0], [249.063095, 31.0], [250.064407, 54.0], [251.078598, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1234_Tetrahydro_Beta_carboline_carboxylic_acid (delta mass: 6.0714 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:154_p13_120min_VM_UR_Claudia_r1_DDA_NEG:scan:1115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344190", "EXTRACTSCAN": "22651", "SCANS": "22651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-9af69ddbe93726a9b686"}, "peaks": [[55.181499, 298.0], [55.184101, 583.0], [55.187401, 958.0], [55.195099, 700.0], [55.1987, 880.0], [55.204102, 398.0], [55.207298, 750.0], [55.2104, 432.0], [55.213799, 999.0], [55.2173, 896.0], [55.222099, 441.0], [55.229401, 285.0], [55.232601, 571.0], [55.2374, 514.0], [55.241001, 475.0], [55.2444, 319.0], [55.2481, 454.0], [55.250999, 391.0], [55.253502, 297.0], [55.258301, 506.0], [55.2663, 312.0], [55.270199, 364.0], [55.278301, 399.0], [55.282398, 342.0], [70.879303, 433.0], [70.882797, 377.0], [70.891098, 312.0], [70.897202, 585.0], [70.908798, 442.0], [70.918098, 568.0], [70.9356, 302.0], [70.9534, 494.0], [70.961197, 326.0], [85.269096, 288.0], [85.275299, 569.0], [94.383102, 326.0], [94.388496, 285.0], [94.403297, 303.0], [94.414597, 319.0], [94.431503, 290.0], [94.469498, 308.0], [120.272202, 290.0], [131.847794, 285.0], [131.921204, 302.0], [196.912704, 336.0], [196.944794, 282.0], [197.004395, 362.0], [197.0271, 287.0], [197.072296, 301.0], [200.193802, 467.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 652.4555 Da; putative annotation: N/A; putative formula: C38H68O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "820.522000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344191", "EXTRACTSCAN": "22652", "SCANS": "22652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1920000000-a02feda6b0864ef6ea80"}, "peaks": [[71.048599, 20.0], [83.0485, 130.0], [85.027802, 20.0], [97.064301, 369.0], [107.084999, 14.0], [109.064301, 52.0], [110.059502, 15.0], [112.075302, 39.0], [123.079597, 16.0], [124.075302, 29.0], [125.095802, 22.0], [126.054703, 51.0], [128.070206, 276.0], [139.074997, 15.0], [139.111404, 19.0], [140.070099, 22.0], [149.132401, 29.0], [150.054993, 35.0], [156.065506, 23.0], [162.091293, 19.0], [166.049698, 41.0], [167.057495, 471.0], [168.065399, 999.0], [176.070801, 17.0], [178.086502, 58.0], [180.102005, 45.0], [190.122604, 69.0], [198.112701, 66.0], [208.133698, 31.0], [216.101807, 22.0], [224.165604, 13.0], [232.133102, 41.0], [234.113602, 46.0], [237.186005, 87.0], [246.185501, 14.0], [250.144394, 51.0], [252.124298, 30.0], [260.129395, 20.0], [268.155212, 153.0], [278.140411, 24.0], [290.176392, 26.0], [308.187714, 84.0], [317.248901, 51.0], [334.202087, 22.0], [590.44043, 15.0], [634.432922, 37.0], [732.512573, 14.0], [758.521423, 18.0], [776.532227, 108.0], [820.518616, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10-Oxomorphine (delta mass: 42.9999 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P58:scan:28871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344192", "EXTRACTSCAN": "22653", "SCANS": "22653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f75-0190000000-09570b4cad17a91f68e9"}, "peaks": [[171.020203, 100.0], [178.099106, 500.0], [203.119095, 929.0], [239.042007, 829.0], [240.047897, 729.0], [295.949188, 100.0], [298.118195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344193", "EXTRACTSCAN": "22654", "SCANS": "22654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0490000000-f508832ae082c4d5097d"}, "peaks": [[52.8634, 11.0], [53.5084, 10.0], [57.576099, 10.0], [68.992699, 13.0], [69.908302, 13.0], [123.203003, 12.0], [131.173996, 14.0], [137.059494, 37.0], [146.036102, 18.0], [152.8927, 17.0], [161.023895, 35.0], [161.059494, 47.0], [162.031494, 18.0], [163.039398, 85.0], [165.055099, 16.0], [177.017899, 64.0], [177.752106, 14.0], [187.383194, 12.0], [190.009293, 25.0], [190.026398, 423.0], [193.049896, 21.0], [203.034698, 70.0], [205.049896, 999.0], [218.904404, 21.0], [221.117798, 24.0], [223.779297, 13.0], [242.417206, 13.0], [251.160706, 12.0], [265.071503, 659.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 300.2754 Da; putative annotation: N/A; putative formula: C17H36N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:5061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344194", "EXTRACTSCAN": "22655", "SCANS": "22655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0036-0900000000-2d67c7767630d48cf995"}, "peaks": [[59.012299, 11.0], [134.036102, 641.0], [149.059601, 317.0], [160.015594, 148.0], [175.0392, 683.0], [193.049896, 999.0], [221.044495, 10.0], [255.233002, 14.0], [493.3172, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 206.0946 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344195", "EXTRACTSCAN": "22656", "SCANS": "22656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8912000000-0edff5a95bd0d147c249"}, "peaks": [[57.0336, 364.0], [59.012901, 855.0], [69.033501, 250.0], [71.012703, 386.0], [72.992104, 979.0], [73.028397, 999.0], [75.007896, 540.0], [83.049004, 243.0], [85.028397, 620.0], [87.007896, 726.0], [87.044197, 264.0], [89.023499, 228.0], [95.049103, 353.0], [97.028397, 531.0], [99.0075, 247.0], [99.043999, 449.0], [101.0233, 313.0], [107.0494, 240.0], [109.028702, 242.0], [109.0653, 237.0], [111.044098, 393.0], [113.023499, 272.0], [115.0392, 317.0], [121.065102, 348.0], [123.044403, 496.0], [125.023598, 315.0], [125.0597, 479.0], [127.039101, 352.0], [135.080307, 291.0], [137.059799, 368.0], [139.039093, 359.0], [139.075195, 272.0], [141.054993, 271.0], [149.060104, 310.0], [149.096405, 224.0], [151.075607, 273.0], [153.054993, 223.0], [163.075699, 280.0], [165.055298, 312.0], [165.091293, 259.0], [167.070496, 246.0], [179.070297, 306.0], [191.070694, 333.0], [193.086197, 239.0], [205.085403, 237.0], [218.839401, 823.0], [311.112488, 222.0], [355.140106, 290.0], [387.118011, 909.0], [387.176788, 735.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 62.9875 Da; putative annotation: N/A; putative formula: H2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_E1_603:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344196", "EXTRACTSCAN": "22657", "SCANS": "22657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9800000000-6a45dbac9740bf99ce2f"}, "peaks": [[50.7187, 24.0], [54.431099, 27.0], [57.034, 36.0], [59.013, 185.0], [59.069, 26.0], [63.256302, 28.0], [69.033997, 62.0], [71.013298, 86.0], [71.449303, 31.0], [73.0289, 317.0], [75.008102, 207.0], [84.008598, 103.0], [85.029099, 76.0], [87.008202, 496.0], [87.499802, 30.0], [93.904099, 31.0], [96.146301, 32.0], [97.029198, 95.0], [98.024399, 352.0], [99.008598, 201.0], [101.024399, 94.0], [104.5802, 31.0], [108.088997, 31.0], [113.024399, 82.0], [114.0196, 454.0], [115.040001, 104.0], [116.035599, 52.0], [117.018898, 41.0], [129.019394, 90.0], [131.035004, 112.0], [132.030106, 172.0], [159.0298, 999.0], [172.967606, 48.0], [177.040207, 51.0], [216.665894, 37.0], [240.028, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 423.2509 Da; putative annotation: N/A; putative formula: C19H34N7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "602.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0014_MX746106_negBA_33-033:scan:702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344197", "EXTRACTSCAN": "22658", "SCANS": "22658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0000981000-9093f6131550c3df3c12"}, "peaks": [[157.100296, 13.0], [186.160797, 13.0], [229.153397, 12.0], [290.183899, 11.0], [292.207611, 37.0], [334.180695, 15.0], [334.210785, 47.0], [335.221405, 12.0], [370.20459, 10.0], [372.235291, 13.0], [376.242706, 10.0], [440.255188, 999.0], [441.256287, 116.0], [441.284485, 25.0], [452.256104, 32.0], [482.26709, 177.0], [483.274994, 58.0], [494.247314, 15.0], [494.290985, 18.0], [510.696991, 12.0], [512.279297, 928.0], [513.28479, 87.0], [524.271301, 108.0], [524.314697, 32.0], [525.253174, 12.0], [542.283813, 114.0], [548.287781, 42.0], [554.312012, 12.0], [566.292175, 24.0], [584.288208, 29.0], [584.333984, 13.0], [602.235901, 13.0], [602.279785, 47.0], [602.320374, 99.0], [602.344788, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indolelactic acid (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344198", "EXTRACTSCAN": "22659", "SCANS": "22659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2910000000-ea9666de6c2d8a6d736f"}, "peaks": [[59.013901, 290.0], [59.016998, 10.0], [71.013901, 101.0], [72.993202, 26.0], [75.008698, 33.0], [85.029404, 28.0], [87.009102, 12.0], [89.024399, 37.0], [101.024597, 42.0], [113.024498, 19.0], [116.050598, 157.0], [119.034897, 13.0], [128.050705, 45.0], [130.066299, 56.0], [140.050095, 12.0], [142.066299, 999.0], [158.061203, 105.0], [186.056198, 356.0], [204.066696, 196.0], [246.076202, 14.0], [366.119385, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 346.0877 Da; putative annotation: N/A; putative formula: C18H18O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1011.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_48_pellet-9d_4_IR02_NA_050:scan:5865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344199", "EXTRACTSCAN": "22660", "SCANS": "22660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-2944011020-fc53d8f8416cd350065a"}, "peaks": [[71.013397, 191.0], [85.029297, 156.0], [87.618896, 69.0], [88.355698, 74.0], [94.748703, 68.0], [113.024597, 999.0], [130.193207, 72.0], [134.286102, 74.0], [153.017395, 106.0], [161.045807, 110.0], [165.016907, 372.0], [207.026993, 122.0], [228.138794, 75.0], [233.060806, 82.0], [243.047195, 91.0], [255.047897, 359.0], [297.060699, 102.0], [310.354614, 89.0], [314.583588, 80.0], [345.08139, 587.0], [363.0914, 83.0], [525.148315, 215.0], [530.851318, 72.0], [687.200623, 314.0], [849.24707, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 250.1934 Da; putative annotation: N/A; putative formula: C16H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:2910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344200", "EXTRACTSCAN": "22661", "SCANS": "22661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l7-2198000000-954f94288309c6fc8685"}, "peaks": [[57.034302, 25.0], [59.009899, 31.0], [59.0135, 379.0], [71.012802, 135.0], [99.080498, 75.0], [101.059601, 59.0], [108.021698, 19.0], [112.9842, 21.0], [119.049202, 30.0], [145.029694, 20.0], [163.0392, 34.0], [165.127808, 161.0], [166.130798, 22.0], [167.106796, 29.0], [171.102203, 31.0], [209.117905, 107.0], [221.117996, 33.0], [223.2052, 20.0], [237.149506, 44.0], [249.186005, 663.0], [250.189499, 129.0], [259.206787, 21.0], [261.186096, 26.0], [263.129913, 46.0], [267.197998, 55.0], [275.164886, 29.0], [277.216888, 88.0], [279.197815, 32.0], [281.139801, 198.0], [282.142609, 40.0], [283.171997, 45.0], [291.196991, 31.0], [293.176086, 999.0], [294.179413, 202.0], [295.178497, 29.0], [303.196503, 62.0], [305.176086, 78.0], [306.178497, 19.0], [307.191193, 18.0], [321.208099, 190.0], [322.210388, 48.0], [339.218811, 291.0], [340.223206, 67.0], [341.174988, 29.0], [341.21521, 24.0], [347.186615, 64.0], [365.196899, 827.0], [366.2005, 207.0], [367.202911, 38.0], [383.204712, 769.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 144.0175 Da; putative annotation: N/A; putative formula: C9H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run959:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344201", "EXTRACTSCAN": "22662", "SCANS": "22662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-3900000040-5acf3f8920cd8876e2f5"}, "peaks": [[58.1348, 16.0], [59.0131, 70.0], [60.661999, 13.0], [71.013397, 142.0], [72.992599, 28.0], [85.009804, 100.0], [85.029099, 56.0], [89.0242, 75.0], [90.058197, 18.0], [95.013901, 30.0], [95.050301, 97.0], [101.024498, 86.0], [113.0243, 118.0], [115.020798, 20.0], [119.034599, 29.0], [125.024101, 19.0], [127.020897, 40.0], [133.029907, 88.0], [134.037704, 21.0], [135.045197, 408.0], [137.024002, 31.0], [145.031494, 29.0], [146.943497, 19.0], [149.060699, 72.0], [157.031296, 25.0], [157.0504, 35.0], [161.012405, 31.0], [161.024597, 400.0], [177.055893, 135.0], [179.034897, 229.0], [187.041595, 31.0], [203.017593, 18.0], [205.031097, 29.0], [206.042694, 17.0], [221.045502, 61.0], [247.041504, 17.0], [298.038086, 18.0], [308.751892, 16.0], [315.087891, 19.0], [323.519104, 19.0], [345.098907, 28.0], [481.133392, 25.0], [809.233215, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 556.4547 Da; putative annotation: N/A; putative formula: C34H60N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "758.542000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RZM_SKWA-24-3-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run468:scan:4294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344202", "EXTRACTSCAN": "22663", "SCANS": "22663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0160000900-f72d8eb05c9e06304810"}, "peaks": [[89.0243, 49.0], [90.027702, 11.0], [101.024498, 33.0], [110.722, 11.0], [113.024498, 18.0], [119.035004, 44.0], [127.996597, 10.0], [141.891693, 12.0], [147.208801, 11.0], [148.509796, 11.0], [164.753296, 14.0], [173.495193, 30.0], [179.056198, 24.0], [185.341202, 15.0], [202.078796, 577.0], [202.095993, 32.0], [202.101196, 60.0], [214.760498, 14.0], [225.222397, 19.0], [226.225601, 17.0], [241.582108, 15.0], [252.880707, 14.0], [257.067902, 15.0], [278.24939, 20.0], [293.055389, 14.0], [297.262604, 14.0], [311.127014, 15.0], [331.193207, 14.0], [444.533508, 16.0], [461.345612, 14.0], [494.933685, 18.0], [533.475586, 30.0], [534.47937, 44.0], [552.490295, 32.0], [636.062378, 15.0], [652.312683, 17.0], [712.53833, 37.0], [713.541077, 37.0], [714.543213, 999.0], [714.600281, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 5-phosphate (delta mass: 347.1207 Da; putative annotation: N/A; putative formula: C19H17N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:2053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344203", "EXTRACTSCAN": "22664", "SCANS": "22664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0029000000-fea5109f9677bc243dae"}, "peaks": [[78.958397, 21.0], [96.968803, 74.0], [192.991394, 11.0], [210.997498, 18.0], [229.009903, 211.0], [346.022614, 14.0], [346.054596, 999.0], [576.070312, 99.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"(3,4-dimethoxyphenyl)-N-[2-(7-chloro-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040\"\" (delta mass: 67.9839 Da; putative annotation: N/A; putative formula: C2N2O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:22-00031_NEG:scan:3512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344204", "EXTRACTSCAN": "22665", "SCANS": "22665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0019000000-07f5b177c1079e5e1096"}, "peaks": [[80.310501, 18.0], [96.374802, 19.0], [104.493103, 18.0], [117.937798, 16.0], [123.008797, 29.0], [156.505798, 15.0], [158.382797, 15.0], [191.071198, 22.0], [204.785706, 17.0], [205.0504, 98.0], [205.460495, 17.0], [208.952393, 48.0], [235.061493, 19.0], [243.284393, 17.0], [261.473511, 17.0], [327.123291, 30.0], [327.144714, 17.0], [350.977814, 16.0], [356.089691, 206.0], [371.086395, 38.0], [371.113403, 999.0], [371.134186, 12.0], [378.046692, 15.0], [378.071808, 305.0], [393.09549, 150.0], [424.064697, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 67.052 Da; putative annotation: N/A; putative formula: C3H5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344205", "EXTRACTSCAN": "22666", "SCANS": "22666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-3900000000-5bbaa7aba73b4e904251"}, "peaks": [[57.033699, 33.0], [59.013, 28.0], [71.0131, 226.0], [72.992401, 38.0], [75.008102, 158.0], [78.958603, 11.0], [84.044998, 15.0], [85.029099, 30.0], [87.008301, 23.0], [88.039902, 80.0], [88.987602, 49.0], [89.024002, 58.0], [96.969299, 68.0], [97.029297, 13.0], [99.0084, 12.0], [100.0401, 416.0], [101.024101, 11.0], [101.043602, 23.0], [105.019096, 118.0], [112.040398, 42.0], [112.076698, 25.0], [113.035698, 15.0], [114.019699, 32.0], [115.003601, 23.0], [117.019402, 18.0], [118.051003, 27.0], [128.071594, 12.0], [129.019302, 149.0], [130.050903, 173.0], [131.046097, 44.0], [131.054199, 11.0], [132.030304, 38.0], [135.029907, 999.0], [136.033096, 33.0], [140.071594, 20.0], [158.082199, 61.0], [185.056503, 11.0], [202.072006, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 245.9605 Da; putative annotation: N/A; putative formula: C5H11O3PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S097:scan:1626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344206", "EXTRACTSCAN": "22667", "SCANS": "22667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0npr-0910510000-25ad767eaf3342e7023c"}, "peaks": [[100.041298, 173.0], [101.027, 117.0], [113.026299, 737.0], [138.974396, 961.0], [165.111404, 150.0], [175.024994, 924.0], [180.987305, 313.0], [198.997498, 657.0], [282.031494, 587.0], [300.039612, 401.0], [458.049286, 997.0], [458.072815, 249.0], [460.08429, 999.0], [503.204498, 784.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 15.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S016:scan:11933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344207", "EXTRACTSCAN": "22668", "SCANS": "22668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-5676a3c4b04e78fb7b6f"}, "peaks": [[118.030998, 639.0], [134.058701, 681.0], [162.026199, 250.0], [162.057693, 999.0], [163.061005, 991.0], [176.077393, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 294.0048 Da; putative annotation: N/A; putative formula: C13H14P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_108NEG:scan:5233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344208", "EXTRACTSCAN": "22669", "SCANS": "22669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g1-4920100000-69785b7efec10c679abe"}, "peaks": [[63.819901, 75.0], [67.564903, 84.0], [68.742104, 66.0], [71.014297, 177.0], [72.903801, 74.0], [72.9935, 95.0], [75.009102, 195.0], [76.861397, 73.0], [79.6996, 68.0], [82.150703, 74.0], [85.030098, 318.0], [86.033401, 103.0], [87.009399, 162.0], [89.0252, 90.0], [95.014503, 145.0], [98.939697, 69.0], [99.009499, 136.0], [103.004601, 96.0], [113.021599, 91.0], [113.025497, 999.0], [114.028801, 225.0], [129.020493, 122.0], [171.401703, 79.0], [175.026398, 260.0], [177.042404, 646.0], [178.045395, 233.0], [193.036606, 164.0], [195.053299, 709.0], [196.056198, 314.0], [214.322098, 78.0], [231.778, 78.0], [266.017395, 133.0], [267.020599, 269.0], [268.015686, 130.0], [269.018005, 174.0], [282.070709, 80.0], [291.997101, 107.0], [293.000488, 139.0], [313.167389, 97.0], [489.062012, 853.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 272.1407 Da; putative annotation: N/A; putative formula: C17H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344209", "EXTRACTSCAN": "22670", "SCANS": "22670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0apj-9723200000-ad439426942d6896c5bd"}, "peaks": [[57.033401, 614.0], [59.012798, 951.0], [68.9944, 398.0], [71.012703, 405.0], [72.992104, 544.0], [73.028297, 366.0], [75.007698, 265.0], [83.049004, 586.0], [85.028297, 518.0], [87.0075, 481.0], [87.044197, 302.0], [97.027901, 386.0], [97.064903, 266.0], [99.007797, 999.0], [109.065102, 352.0], [111.0439, 292.0], [111.080597, 274.0], [112.984398, 675.0], [113.023201, 282.0], [113.059898, 208.0], [117.017998, 306.0], [123.044601, 281.0], [123.080101, 275.0], [125.059402, 350.0], [137.059402, 371.0], [139.074997, 218.0], [149.059402, 250.0], [149.096298, 256.0], [151.074493, 238.0], [153.054199, 295.0], [153.090302, 240.0], [153.126801, 225.0], [165.0914, 355.0], [205.122192, 245.0], [215.128693, 581.0], [218.7164, 774.0], [289.144287, 333.0], [297.14801, 371.0], [301.181, 240.0], [329.175415, 243.0], [333.132599, 223.0], [351.141693, 641.0], [381.191986, 635.0], [383.207001, 320.0], [385.162811, 564.0], [403.171692, 547.0], [405.187195, 322.0], [449.011902, 332.0], [449.174805, 203.0], [449.223114, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 28.0107 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_033:scan:1308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344210", "EXTRACTSCAN": "22671", "SCANS": "22671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9111000000-5a905675782e683960fb"}, "peaks": [[50.080502, 469.0], [57.034801, 504.0], [59.013901, 999.0], [71.014198, 520.0], [72.993103, 697.0], [85.028603, 662.0], [87.009903, 489.0], [178.292892, 935.0], [203.108902, 711.0], [344.229492, 460.0], [351.063904, 436.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 103.0118 Da; putative annotation: N/A; putative formula: HN5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:3934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344211", "EXTRACTSCAN": "22672", "SCANS": "22672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0490000000-dd16d6aad34c340d6cf5"}, "peaks": [[59.012501, 15.0], [70.995796, 16.0], [79.955902, 13.0], [125.0382, 12.0], [141.032593, 37.0], [143.048294, 12.0], [145.027893, 19.0], [158.036499, 10.0], [161.023193, 16.0], [169.028107, 52.0], [170.035995, 395.0], [171.043503, 49.0], [173.0233, 10.0], [174.031006, 15.0], [185.022903, 14.0], [185.059006, 15.0], [187.038696, 63.0], [189.0186, 12.0], [189.054596, 12.0], [197.023499, 56.0], [201.018494, 11.0], [201.054596, 19.0], [212.047195, 14.0], [213.019699, 11.0], [214.026001, 82.0], [217.013306, 12.0], [228.042007, 31.0], [229.049896, 225.0], [245.008301, 10.0], [273.007294, 39.0], [273.040192, 999.0], [273.138702, 13.0], [273.170685, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 230.1311 Da; putative annotation: N/A; putative formula: C15H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:16255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344212", "EXTRACTSCAN": "22673", "SCANS": "22673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0049300000-8409c5b103e9447b37c1"}, "peaks": [[110.024002, 15.0], [137.009796, 23.0], [137.025803, 14.0], [176.070404, 19.0], [185.148605, 13.0], [205.079697, 16.0], [205.119705, 14.0], [206.0802, 56.0], [223.084595, 11.0], [229.123795, 254.0], [230.126694, 18.0], [232.061203, 33.0], [232.076599, 17.0], [233.064896, 15.0], [280.132385, 20.0], [298.145294, 197.0], [350.182587, 14.0], [350.214294, 36.0], [376.210907, 24.0], [394.20401, 999.0], [394.246887, 53.0], [394.796112, 25.0], [395.206787, 116.0], [412.215088, 434.0], [412.248413, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 129.0903 Da; putative annotation: N/A; putative formula: C5H11N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344213", "EXTRACTSCAN": "22674", "SCANS": "22674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0901000000-63d40621d8a89b62bc56"}, "peaks": [[59.014099, 41.0], [84.045799, 26.0], [89.024597, 11.0], [101.024696, 12.0], [102.056503, 469.0], [124.041, 25.0], [128.035904, 949.0], [128.048996, 25.0], [132.046204, 38.0], [144.046204, 79.0], [146.0466, 999.0], [146.061798, 603.0], [162.056702, 25.0], [171.057404, 17.0], [172.041199, 297.0], [189.067795, 258.0], [190.051804, 313.0], [213.104706, 37.0], [257.094604, 39.0], [275.105011, 198.0], [301.084015, 68.0], [319.095398, 378.0], [319.139709, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Leu (delta mass: 198.1376 Da; putative annotation: N/A; putative formula: C10H18N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:16_20230602133230:scan:1368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344214", "EXTRACTSCAN": "22675", "SCANS": "22675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-0930000000-cc9c5a72aaa0b2162c16"}, "peaks": [[64.712196, 26.0], [79.492401, 34.0], [100.511101, 27.0], [107.493896, 36.0], [112.096199, 32.0], [115.0868, 52.0], [116.071198, 140.0], [127.0504, 106.0], [128.0345, 999.0], [130.086502, 390.0], [141.103195, 31.0], [166.086594, 54.0], [169.802994, 31.0], [180.102005, 66.0], [197.129395, 559.0], [198.758301, 27.0], [209.092804, 97.0], [215.139404, 55.0], [241.119293, 925.0], [241.922195, 28.0], [253.080704, 27.0], [457.265015, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 24.0102 Da; putative annotation: N/A; putative formula: CN2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:1239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344215", "EXTRACTSCAN": "22676", "SCANS": "22676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7900000000-5943ea5f4f2dcf4265da"}, "peaks": [[51.923, 32.0], [59.012402, 142.0], [59.687801, 31.0], [61.986801, 37.0], [62.400799, 27.0], [67.028801, 184.0], [68.049202, 382.0], [71.012497, 184.0], [80.049202, 146.0], [85.039299, 588.0], [85.9272, 30.0], [87.007698, 53.0], [89.040802, 36.0], [96.043999, 79.0], [98.059998, 75.0], [99.007797, 47.0], [103.194397, 38.0], [111.043701, 165.0], [112.986702, 65.0], [113.023201, 137.0], [128.1064, 32.0], [130.086197, 193.0], [131.036499, 999.0], [142.997498, 139.0], [155.0345, 54.0], [172.097397, 38.0], [172.141403, 70.0], [173.043793, 45.0], [173.056503, 193.0], [173.080994, 135.0], [173.117798, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 9.9834 Da; putative annotation: N/A; putative formula: C15H24N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "143.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_39_Col_FR_3h_5ul_ddms2:scan:2419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344216", "EXTRACTSCAN": "22677", "SCANS": "22677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6y-9700000000-f98e2d6af650e9bec19e"}, "peaks": [[55.017799, 641.0], [56.435902, 369.0], [58.028702, 432.0], [59.278198, 387.0], [59.396702, 329.0], [71.012802, 863.0], [72.991997, 445.0], [79.022697, 360.0], [79.650299, 335.0], [86.023499, 561.0], [90.153702, 361.0], [95.289703, 352.0], [99.007599, 876.0], [99.0438, 859.0], [100.039101, 781.0], [101.042603, 762.0], [115.038902, 493.0], [116.024101, 382.0], [120.814201, 397.0], [124.663101, 379.0], [124.9869, 465.0], [140.592499, 363.0], [142.997604, 999.0], [143.034302, 546.0], [143.070297, 634.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 143.047 Da; putative annotation: N/A; putative formula: C8H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344217", "EXTRACTSCAN": "22678", "SCANS": "22678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0349000000-1028881e438a48dea9aa"}, "peaks": [[71.013702, 36.0], [89.024399, 88.0], [101.024399, 61.0], [113.024498, 39.0], [119.035103, 76.0], [130.983994, 12.0], [143.034897, 26.0], [155.071396, 35.0], [158.978607, 40.0], [161.045593, 71.0], [173.496704, 22.0], [173.505203, 17.0], [174.231598, 10.0], [175.462997, 12.0], [179.056107, 65.0], [202.078796, 417.0], [202.095795, 103.0], [202.100601, 60.0], [226.965805, 25.0], [294.953613, 15.0], [317.124298, 999.0], [317.144592, 14.0], [362.877014, 12.0], [363.129913, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 108.0574 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_G11:scan:203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344218", "EXTRACTSCAN": "22679", "SCANS": "22679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9640000000-37f9068a1a9e6fc68f5c"}, "peaks": [[59.013199, 999.0], [65.659897, 157.0], [69.798798, 170.0], [70.894402, 148.0], [71.013397, 274.0], [83.049797, 367.0], [83.865402, 156.0], [85.029099, 366.0], [97.029099, 240.0], [99.008102, 192.0], [101.060402, 209.0], [113.061096, 230.0], [125.059998, 218.0], [125.887802, 181.0], [129.056107, 374.0], [139.077103, 179.0], [153.308105, 175.0], [165.092697, 216.0], [173.909805, 162.0], [181.125702, 209.0], [266.420288, 192.0], [269.103485, 334.0], [287.116699, 463.0], [287.150208, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 180.042 Da; putative annotation: Ethyl gallate; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:6246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344219", "EXTRACTSCAN": "22680", "SCANS": "22680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-4901000000-0ab4e3b0b3533d18f63a"}, "peaks": [[50.342999, 67.0], [52.922501, 62.0], [56.0928, 61.0], [57.634499, 56.0], [59.0131, 202.0], [60.259899, 68.0], [60.6926, 64.0], [69.459297, 65.0], [71.013298, 219.0], [71.902199, 64.0], [72.432297, 69.0], [74.713203, 72.0], [79.526703, 63.0], [80.153099, 68.0], [85.029099, 178.0], [85.295898, 66.0], [88.8218, 78.0], [89.024002, 157.0], [101.0243, 84.0], [113.0243, 698.0], [114.032799, 71.0], [119.580002, 79.0], [125.024101, 187.0], [135.158707, 63.0], [138.031601, 96.0], [143.035004, 204.0], [145.610199, 66.0], [150.463806, 68.0], [167.034393, 94.0], [169.014008, 999.0], [191.695404, 79.0], [193.014603, 83.0], [194.554199, 72.0], [197.045197, 347.0], [240.846207, 77.0], [241.923904, 69.0], [265.11911, 79.0], [296.045593, 74.0], [309.902802, 82.0], [327.072815, 365.0], [328.076202, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 162.053 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344220", "EXTRACTSCAN": "22681", "SCANS": "22681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hc0-2955510000-e6dabe0916deedfb6bdf"}, "peaks": [[78.963303, 82.0], [81.036102, 55.0], [89.025597, 145.0], [95.0158, 127.0], [96.970398, 423.0], [97.032898, 60.0], [101.025597, 338.0], [113.025497, 535.0], [119.034897, 276.0], [131.043396, 149.0], [131.057495, 53.0], [131.083298, 53.0], [143.030899, 73.0], [143.052902, 37.0], [145.098801, 351.0], [161.055099, 729.0], [176.939194, 102.0], [179.056396, 431.0], [194.947006, 236.0], [198.903198, 43.0], [215.568497, 45.0], [217.120605, 226.0], [221.069305, 999.0], [230.131195, 35.0], [231.124207, 93.0], [246.137802, 96.0], [259.13681, 49.0], [260.0224, 148.0], [260.860107, 235.0], [300.843597, 253.0], [306.129211, 107.0], [307.149902, 309.0], [341.116608, 142.0], [341.163605, 113.0], [367.078705, 206.0], [374.155487, 178.0], [383.122986, 748.0], [383.137695, 60.0], [383.155609, 120.0], [402.792603, 523.0], [405.119293, 62.0], [405.141113, 139.0], [413.173706, 125.0], [413.181396, 62.0], [420.7836, 440.0], [420.818115, 126.0], [425.12149, 63.0], [425.142487, 379.0], [503.158508, 413.0], [503.207794, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 296.0744 Da; putative annotation: 5,7-Dihydroxy-3,6-dimethoxy-2-phenyl-4H-chromen-4-one; putative formula: C17H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A5:scan:83", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344221", "EXTRACTSCAN": "22682", "SCANS": "22682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4900000000-24affb937d7b2008f0ff"}, "peaks": [[57.033901, 683.0], [59.013199, 652.0], [71.013397, 376.0], [71.0494, 81.0], [73.0289, 90.0], [75.008301, 67.0], [83.013496, 170.0], [83.049797, 49.0], [85.029099, 213.0], [89.024002, 278.0], [99.044998, 716.0], [101.024597, 361.0], [108.021797, 179.0], [109.029503, 387.0], [111.008797, 392.0], [112.985802, 157.0], [113.024498, 206.0], [113.060799, 57.0], [115.039902, 114.0], [117.056198, 231.0], [121.029297, 65.0], [123.045197, 52.0], [125.0243, 331.0], [129.055695, 77.0], [135.045502, 53.0], [137.024902, 85.0], [138.032104, 598.0], [139.040405, 90.0], [139.076401, 58.0], [145.050797, 340.0], [151.041306, 62.0], [152.011505, 556.0], [153.019501, 455.0], [153.055801, 999.0], [161.045593, 119.0], [165.018799, 60.0], [171.102997, 54.0], [173.045395, 138.0], [175.097702, 86.0], [197.045807, 367.0], [199.025208, 326.0], [199.436295, 50.0], [215.092499, 72.0], [217.035706, 99.0], [231.125, 55.0], [233.0681, 75.0], [239.055893, 238.0], [299.078491, 67.0], [315.072998, 195.0], [459.151215, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 383.0997 Da; putative annotation: N/A; putative formula: C12H21N3O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_22_Top10_posneg:scan:1438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344222", "EXTRACTSCAN": "22683", "SCANS": "22683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4920000000-6e6e1979314f24fac9f8"}, "peaks": [[59.0131, 177.0], [59.013401, 263.0], [59.013599, 244.0], [71.013, 175.0], [71.013298, 337.0], [71.013496, 500.0], [71.013802, 467.0], [71.014099, 288.0], [72.992699, 231.0], [72.992996, 272.0], [72.993202, 193.0], [89.023697, 312.0], [89.024101, 559.0], [89.024498, 768.0], [89.024902, 639.0], [89.025299, 382.0], [99.008797, 164.0], [100.039299, 248.0], [100.039803, 520.0], [100.040298, 813.0], [100.040703, 828.0], [100.041199, 537.0], [100.041702, 261.0], [101.023399, 302.0], [101.023903, 562.0], [101.024399, 803.0], [101.024902, 705.0], [101.025299, 429.0], [101.025803, 172.0], [119.033501, 202.0], [119.034103, 410.0], [119.034798, 627.0], [119.0354, 609.0], [119.036003, 384.0], [119.036598, 176.0], [145.049896, 170.0], [145.050797, 220.0], [145.051605, 167.0], [163.058502, 165.0], [163.059494, 474.0], [163.060501, 804.0], [163.061493, 999.0], [163.0625, 750.0], [163.063507, 432.0], [247.0784, 265.0], [247.0802, 522.0], [247.082108, 776.0], [247.083893, 718.0], [247.0858, 450.0], [247.087601, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 11.6532 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "684.884000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_69.11:scan:1205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344223", "EXTRACTSCAN": "22684", "SCANS": "22684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008c-0291345000-239dfcbd66d2da6c5c5d"}, "peaks": [[81.034103, 55.0], [87.009399, 123.0], [100.039299, 132.0], [101.026398, 114.0], [119.0364, 180.0], [126.056, 79.0], [142.053101, 107.0], [178.9422, 50.0], [202.077103, 147.0], [220.085403, 84.0], [221.070404, 56.0], [225.220596, 353.0], [239.237701, 66.0], [239.250793, 73.0], [249.186401, 82.0], [253.217697, 45.0], [255.228104, 75.0], [262.091187, 76.0], [278.241089, 47.0], [280.259399, 402.0], [280.282806, 79.0], [290.088196, 985.0], [290.240295, 112.0], [296.260986, 259.0], [308.096405, 124.0], [308.126404, 66.0], [308.256989, 66.0], [357.112793, 133.0], [357.178101, 53.0], [410.915802, 57.0], [411.205414, 115.0], [414.365509, 57.0], [414.665192, 58.0], [414.988586, 134.0], [417.145294, 115.0], [424.1315, 97.0], [424.147888, 301.0], [462.283905, 182.0], [504.45929, 148.0], [534.492126, 999.0], [552.322876, 387.0], [553.35022, 66.0], [673.19873, 73.0], [673.232178, 889.0], [673.299988, 98.0], [684.43158, 74.0], [684.470093, 222.0], [684.860718, 136.0], [684.888428, 259.0], [684.913025, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(1H-Pyrazol-3-yl)pyridine (delta mass: 85.0134 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D179_NEG:scan:536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344224", "EXTRACTSCAN": "22685", "SCANS": "22685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-a544b90ea470d0ac52d5"}, "peaks": [[50.32, 15.0], [60.553001, 16.0], [63.7104, 16.0], [78.054604, 17.0], [80.915901, 28.0], [90.034103, 29.0], [101.802002, 16.0], [102.034103, 26.0], [114.033897, 42.0], [116.049896, 263.0], [117.044899, 36.0], [142.039902, 17.0], [144.055801, 999.0], [153.4664, 16.0], [157.076202, 146.0], [188.062805, 15.0], [229.071503, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 315.2049 Da; putative annotation: N/A; putative formula: C16H29NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:3963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344225", "EXTRACTSCAN": "22686", "SCANS": "22686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0709100000-d4c03fb617d44219978e"}, "peaks": [[95.013199, 62.0], [99.045197, 21.0], [101.023399, 30.0], [101.3582, 14.0], [103.0028, 63.0], [112.986702, 119.0], [113.024498, 270.0], [114.028397, 33.0], [115.039299, 50.0], [119.034599, 22.0], [127.0382, 13.0], [129.019196, 18.0], [131.035706, 49.0], [132.386703, 14.0], [133.014297, 36.0], [134.016006, 29.0], [143.034805, 48.0], [157.013901, 17.0], [175.023102, 17.0], [193.035202, 430.0], [193.791, 25.0], [194.264404, 18.0], [195.043198, 20.0], [205.069901, 61.0], [247.083298, 16.0], [249.183502, 17.0], [345.938293, 18.0], [346.170197, 999.0], [346.515198, 18.0], [346.591492, 15.0], [346.671509, 221.0], [347.172607, 121.0], [347.286896, 16.0], [347.563507, 22.0], [347.727814, 19.0], [379.079498, 17.0], [391.2948, 26.0], [392.613007, 16.0], [404.218201, 40.0], [404.393707, 14.0], [404.717285, 33.0], [404.903687, 20.0], [407.301514, 16.0], [425.22229, 20.0], [437.306793, 33.0], [438.311615, 20.0], [455.314087, 94.0], [456.302612, 18.0], [458.511597, 15.0], [507.878387, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 120.0583 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344226", "EXTRACTSCAN": "22687", "SCANS": "22687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9610100000-dd4f048f795221109e88"}, "peaks": [[57.0336, 240.0], [59.012901, 789.0], [60.700699, 186.0], [69.0336, 296.0], [71.012901, 666.0], [72.991997, 807.0], [73.028503, 739.0], [75.007797, 579.0], [83.013, 241.0], [83.049301, 271.0], [85.028198, 897.0], [87.007896, 802.0], [87.044296, 223.0], [89.023201, 255.0], [95.0494, 187.0], [97.028503, 388.0], [99.0075, 342.0], [99.043999, 492.0], [101.023499, 421.0], [107.0494, 217.0], [109.0289, 239.0], [109.0653, 332.0], [110.0233, 177.0], [111.044296, 443.0], [113.023598, 479.0], [113.060303, 251.0], [115.038902, 407.0], [123.044197, 295.0], [124.038902, 264.0], [125.059898, 389.0], [127.039597, 247.0], [129.018997, 183.0], [131.034195, 223.0], [135.044098, 188.0], [137.060104, 318.0], [139.039307, 331.0], [149.060501, 349.0], [153.055099, 285.0], [179.070694, 283.0], [195.064697, 211.0], [205.085693, 182.0], [221.396698, 779.0], [254.720993, 184.0], [265.1073, 195.0], [303.168488, 186.0], [334.489594, 188.0], [385.148407, 196.0], [417.172699, 249.0], [425.188202, 249.0], [461.152008, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 274.1211 Da; putative annotation: N/A; putative formula: C9H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344227", "EXTRACTSCAN": "22688", "SCANS": "22688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-7922300000-2f345cab9a0d3c14d236"}, "peaks": [[57.033501, 274.0], [59.012901, 655.0], [71.012604, 288.0], [72.991997, 397.0], [73.028297, 686.0], [75.0075, 283.0], [85.028503, 415.0], [87.007599, 500.0], [95.048897, 207.0], [97.028603, 356.0], [99.044197, 186.0], [100.038902, 202.0], [101.023499, 214.0], [109.028397, 193.0], [110.024002, 199.0], [111.0439, 358.0], [113.023499, 217.0], [121.065399, 244.0], [123.044403, 374.0], [124.039398, 217.0], [125.059799, 177.0], [135.080093, 200.0], [136.039001, 187.0], [137.060196, 264.0], [138.056107, 253.0], [141.054901, 246.0], [147.082703, 176.0], [149.059998, 230.0], [163.075699, 188.0], [175.074997, 230.0], [177.055206, 277.0], [177.0914, 217.0], [187.076294, 203.0], [215.107407, 205.0], [225.974396, 262.0], [225.996506, 182.0], [227.070908, 177.0], [243.102905, 190.0], [257.118195, 178.0], [271.097809, 261.0], [273.112091, 208.0], [325.112396, 184.0], [345.135315, 203.0], [373.137085, 292.0], [375.151794, 267.0], [389.161713, 217.0], [405.158203, 557.0], [407.179108, 263.0], [419.138885, 232.0], [451.164795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 41.0268 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_D_FrNEG:scan:2486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344228", "EXTRACTSCAN": "22689", "SCANS": "22689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-3edd56e5f18616d7055b"}, "peaks": [[57.034, 185.0], [57.034199, 202.0], [58.0289, 285.0], [58.029099, 607.0], [58.029301, 956.0], [58.029499, 999.0], [58.029701, 657.0], [58.0299, 324.0], [59.013, 355.0], [59.013199, 651.0], [59.013401, 916.0], [59.013599, 782.0], [59.013802, 468.0], [59.014, 178.0], [71.013496, 228.0], [71.013802, 219.0], [74.024498, 252.0], [74.024803, 214.0], [74.990303, 238.0], [74.990601, 393.0], [74.990898, 443.0], [74.991203, 303.0], [75.008499, 209.0], [75.008797, 187.0], [79.956398, 237.0], [79.956703, 518.0], [79.9571, 824.0], [79.957397, 853.0], [79.957703, 559.0], [79.958099, 277.0], [80.964897, 244.0], [80.965302, 254.0], [88.040001, 188.0], [88.040398, 266.0], [88.040802, 215.0], [98.024399, 232.0], [98.024803, 248.0], [100.040298, 194.0], [100.040703, 179.0], [102.055397, 276.0], [102.055901, 414.0], [102.056396, 378.0], [102.056801, 231.0], [114.055901, 229.0], [128.034393, 291.0], [128.035095, 433.0], [128.035797, 403.0], [128.036499, 253.0], [158.045197, 178.0], [158.046204, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 200.085 Da; putative annotation: N/A; putative formula: C6H12N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344229", "EXTRACTSCAN": "22690", "SCANS": "22690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9710000000-df88e80c93f0d1ab6661"}, "peaks": [[53.9986, 126.0], [55.017899, 133.0], [57.033501, 165.0], [59.012798, 277.0], [69.0336, 151.0], [71.012802, 248.0], [72.991997, 401.0], [73.028503, 999.0], [75.007698, 399.0], [76.518501, 128.0], [83.049202, 179.0], [85.028397, 320.0], [87.007599, 266.0], [87.0438, 170.0], [95.048897, 137.0], [97.028198, 373.0], [99.007599, 255.0], [99.0438, 228.0], [101.023399, 232.0], [107.048698, 164.0], [109.028, 215.0], [111.0439, 204.0], [113.022903, 159.0], [113.060204, 226.0], [115.038696, 191.0], [121.065201, 152.0], [123.043999, 220.0], [123.080902, 172.0], [125.022797, 153.0], [125.059799, 143.0], [129.018799, 153.0], [135.044098, 155.0], [137.059097, 149.0], [139.039505, 165.0], [139.836395, 137.0], [141.054199, 211.0], [143.033905, 161.0], [156.799194, 131.0], [157.050003, 146.0], [160.841003, 155.0], [163.075806, 181.0], [171.066406, 141.0], [189.051895, 147.0], [193.0522, 133.0], [213.040894, 153.0], [217.086304, 205.0], [223.097198, 147.0], [225.956802, 181.0], [497.237305, 158.0], [541.225281, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 408.143 Da; putative annotation: N/A; putative formula: C21H28O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_7:scan:2321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344230", "EXTRACTSCAN": "22691", "SCANS": "22691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-8910000000-e2a8901aa668dd307853"}, "peaks": [[55.017799, 208.0], [57.033699, 247.0], [59.012901, 357.0], [71.012901, 201.0], [72.992104, 321.0], [73.028603, 999.0], [75.007797, 284.0], [79.9562, 669.0], [80.964302, 933.0], [81.033401, 194.0], [83.013, 203.0], [85.028503, 256.0], [87.007401, 526.0], [87.044197, 262.0], [95.049301, 286.0], [97.028397, 325.0], [99.007797, 518.0], [101.023399, 354.0], [107.0495, 223.0], [109.028801, 232.0], [111.007896, 307.0], [111.044403, 280.0], [113.023598, 292.0], [115.0392, 191.0], [115.920197, 278.0], [116.927803, 447.0], [121.065201, 246.0], [123.044098, 355.0], [125.023399, 380.0], [125.059502, 203.0], [127.038902, 225.0], [129.0186, 199.0], [135.044693, 191.0], [137.059601, 229.0], [139.038895, 204.0], [143.034607, 202.0], [149.060196, 208.0], [151.039307, 285.0], [151.075897, 204.0], [153.054993, 246.0], [163.075302, 269.0], [177.056, 193.0], [179.070908, 195.0], [181.049805, 181.0], [191.070999, 227.0], [205.086304, 215.0], [219.446793, 375.0], [219.474304, 385.0], [271.098785, 195.0], [569.16803, 775.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 162.0535 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-46_NEG:scan:1346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344231", "EXTRACTSCAN": "22692", "SCANS": "22692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009000000-624f735c161281977c99"}, "peaks": [[197.048203, 13.0], [313.14389, 142.0], [329.141693, 28.0], [331.121307, 45.0], [331.153687, 999.0], [341.087006, 168.0], [349.131409, 14.0], [475.193512, 31.0], [493.189087, 28.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 635.9667 Da; putative annotation: N/A; putative formula: C34H20O-1S7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2041_neg:scan:4343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344232", "EXTRACTSCAN": "22693", "SCANS": "22693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2m-6914000000-5be7a875f62bef100f86"}, "peaks": [[57.705601, 57.0], [59.013302, 342.0], [60.595001, 58.0], [71.013397, 167.0], [72.034203, 62.0], [77.6035, 62.0], [77.619698, 59.0], [84.951897, 59.0], [85.029198, 93.0], [87.008598, 757.0], [89.0242, 66.0], [91.889999, 64.0], [97.029503, 71.0], [99.045097, 68.0], [101.0243, 816.0], [107.537598, 64.0], [113.024399, 192.0], [115.0401, 60.0], [125.024002, 178.0], [140.553207, 72.0], [143.034805, 999.0], [144.9375, 69.0], [149.061005, 71.0], [161.045593, 112.0], [169.164597, 54.0], [190.390396, 67.0], [199.019104, 77.0], [207.703094, 161.0], [207.713303, 88.0], [216.984406, 87.0], [301.535706, 190.0], [359.029297, 118.0], [361.027802, 351.0], [397.005096, 330.0], [397.148987, 73.0], [399.001007, 261.0], [455.962097, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 338.1373 Da; putative annotation: N/A; putative formula: C10H22N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344233", "EXTRACTSCAN": "22694", "SCANS": "22694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-8910000000-c7e1f8e07e13ae471474"}, "peaks": [[57.033798, 294.0], [59.012901, 761.0], [69.033699, 343.0], [71.012802, 590.0], [72.992104, 999.0], [73.028603, 967.0], [75.007698, 799.0], [78.918198, 228.0], [83.012703, 308.0], [83.049103, 251.0], [85.028503, 807.0], [87.007698, 679.0], [95.048897, 311.0], [97.028503, 451.0], [99.0075, 258.0], [99.044098, 691.0], [101.023499, 619.0], [103.002998, 263.0], [109.028503, 263.0], [111.044197, 465.0], [113.023598, 539.0], [113.060097, 345.0], [115.0392, 386.0], [116.9272, 323.0], [117.017799, 243.0], [121.065002, 269.0], [123.044197, 549.0], [125.023399, 366.0], [127.039299, 296.0], [137.059494, 393.0], [139.039398, 417.0], [149.059601, 307.0], [151.075607, 355.0], [153.055099, 287.0], [155.034393, 228.0], [160.8414, 542.0], [162.838394, 408.0], [163.039902, 234.0], [163.075394, 235.0], [165.055405, 392.0], [173.044006, 241.0], [175.074997, 258.0], [177.091003, 267.0], [179.071106, 269.0], [222.088394, 775.0], [259.0961, 265.0], [289.107788, 245.0], [483.220398, 377.0], [494.707886, 226.0], [529.221313, 759.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 108.021 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:6168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344234", "EXTRACTSCAN": "22695", "SCANS": "22695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017i-2900000000-945ac85957eaaff8c57c"}, "peaks": [[52.959801, 76.0], [55.644699, 75.0], [59.013199, 120.0], [59.078899, 76.0], [61.881001, 78.0], [63.430801, 72.0], [63.705502, 84.0], [68.653801, 80.0], [71.013199, 147.0], [76.547699, 96.0], [79.190804, 79.0], [85.029297, 83.0], [85.995399, 79.0], [87.248497, 85.0], [87.583099, 83.0], [89.0243, 110.0], [101.024399, 185.0], [103.055199, 146.0], [113.024597, 280.0], [114.699303, 99.0], [118.833, 89.0], [121.065804, 257.0], [123.0093, 133.0], [124.0168, 210.0], [125.024399, 272.0], [137.0242, 185.0], [139.040298, 259.0], [143.034897, 133.0], [147.796402, 86.0], [151.003799, 135.0], [165.055603, 156.0], [165.108597, 95.0], [168.0065, 291.0], [169.014404, 811.0], [176.4207, 90.0], [179.439499, 104.0], [183.029694, 999.0], [192.281006, 95.0], [199.417892, 94.0], [243.966995, 90.0], [266.311401, 107.0], [327.07309, 298.0], [345.082214, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-[3-[(2E)-3,7-Dimethylocta-2,6-dienyl]-2,6-dihydroxybenzoyl]-3-formyl-5-hydroxybenzoic acid (delta mass: 438.1675 Da; putative annotation: N/A; putative formula: C17H30N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3114:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344235", "EXTRACTSCAN": "22696", "SCANS": "22696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0542900000-acd1b59f770ba3cfa69e"}, "peaks": [[103.019501, 105.0], [109.425903, 32.0], [121.036301, 123.0], [123.519302, 13.0], [136.425903, 19.0], [136.913803, 19.0], [137.026596, 47.0], [147.0056, 50.0], [159.080902, 62.0], [161.033295, 43.0], [161.062897, 44.0], [165.018799, 120.0], [173.060104, 62.0], [173.619095, 28.0], [185.100494, 47.0], [191.010895, 44.0], [194.050598, 35.0], [227.140701, 79.0], [245.158096, 115.0], [270.682892, 56.0], [270.742493, 50.0], [271.139404, 325.0], [277.09491, 77.0], [291.067688, 21.0], [307.098511, 37.0], [350.086212, 51.0], [361.549713, 15.0], [375.156708, 182.0], [376.163391, 95.0], [391.149811, 37.0], [393.180389, 46.0], [419.147186, 238.0], [420.160095, 35.0], [434.156586, 52.0], [434.885498, 18.0], [437.161285, 999.0], [438.170502, 52.0], [439.022095, 71.0], [563.045288, 43.0], [771.128113, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dimethyl-1H-benzimidazole-2-thiol (delta mass: 30.0173 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:4892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344236", "EXTRACTSCAN": "22697", "SCANS": "22697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-f5ba6719e344d58745a0"}, "peaks": [[125.876801, 89.0], [135.039093, 184.0], [148.050003, 96.0], [175.036697, 314.0], [177.056503, 999.0], [192.042099, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 304.1317 Da; putative annotation: N/A; putative formula: C17H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344237", "EXTRACTSCAN": "22698", "SCANS": "22698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-8920000000-545a30a1014042c37fa5"}, "peaks": [[57.033501, 215.0], [59.012699, 547.0], [71.012802, 335.0], [71.049103, 208.0], [72.991997, 646.0], [73.028503, 810.0], [75.007599, 502.0], [85.028397, 406.0], [87.007698, 577.0], [87.0439, 206.0], [89.023399, 266.0], [95.049301, 173.0], [97.028503, 282.0], [99.008003, 176.0], [99.044296, 172.0], [101.023499, 268.0], [109.028503, 183.0], [111.0439, 347.0], [113.0233, 210.0], [115.0392, 388.0], [121.064598, 171.0], [123.0439, 358.0], [125.023499, 326.0], [125.059601, 201.0], [129.0186, 164.0], [135.044693, 189.0], [137.023407, 166.0], [137.059906, 302.0], [139.038895, 285.0], [147.080307, 164.0], [149.059799, 249.0], [151.039307, 168.0], [151.075195, 164.0], [153.054993, 299.0], [163.075607, 220.0], [165.055603, 228.0], [169.050095, 186.0], [175.075302, 163.0], [177.054306, 187.0], [177.091293, 201.0], [179.070297, 253.0], [207.066101, 164.0], [217.086197, 170.0], [218.909897, 999.0], [231.101303, 179.0], [245.117905, 184.0], [303.127808, 211.0], [303.162109, 173.0], [315.123505, 193.0], [499.177612, 519.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 326.1216 Da; putative annotation: N/A; putative formula: C15H23N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-1_IR002__017:scan:3662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344238", "EXTRACTSCAN": "22699", "SCANS": "22699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-6913000000-075a78de968a9de7a94d"}, "peaks": [[57.033001, 106.0], [59.012199, 144.0], [71.012199, 282.0], [73.027802, 269.0], [80.516602, 119.0], [85.027702, 876.0], [87.007599, 145.0], [99.043198, 136.0], [101.022903, 179.0], [109.028297, 244.0], [113.023003, 707.0], [115.038597, 145.0], [127.038498, 534.0], [131.033798, 266.0], [142.028107, 107.0], [143.0336, 247.0], [145.049805, 440.0], [193.071594, 110.0], [231.844803, 120.0], [239.499207, 113.0], [277.093292, 426.0], [311.021606, 117.0], [337.113312, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 83.9614 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_c_1L_TP6_1:scan:3828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344239", "EXTRACTSCAN": "22700", "SCANS": "22700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-0f1a8eff7de46d3864d4"}, "peaks": [[61.3396, 21.0], [72.009003, 78.0], [93.034401, 59.0], [95.795998, 18.0], [99.925903, 24.0], [104.912102, 18.0], [106.042198, 31.0], [107.050102, 29.0], [119.050201, 136.0], [119.969101, 21.0], [163.0401, 219.0], [180.066605, 999.0], [180.081497, 18.0], [218.022598, 218.0], [218.912003, 20.0], [254.383408, 17.0], [263.986206, 18.0], [264.023804, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 202.0848 Da; putative annotation: N/A; putative formula: C10H18S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep1:scan:688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344240", "EXTRACTSCAN": "22701", "SCANS": "22701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9731000000-74c6ec97cc3345008f2d"}, "peaks": [[55.048302, 54.0], [55.954601, 48.0], [59.011799, 109.0], [59.013302, 999.0], [61.642601, 43.0], [69.654404, 134.0], [69.656502, 157.0], [71.013603, 299.0], [73.029198, 84.0], [80.964897, 85.0], [85.029404, 198.0], [89.024498, 582.0], [95.465202, 49.0], [97.029999, 109.0], [101.024696, 253.0], [103.040298, 85.0], [103.5177, 49.0], [107.163696, 50.0], [108.682404, 51.0], [113.024696, 115.0], [116.929199, 92.0], [120.785896, 51.0], [124.894798, 889.0], [125.024803, 118.0], [130.812698, 52.0], [137.195801, 49.0], [145.051102, 401.0], [151.182693, 50.0], [200.980499, 77.0], [204.620804, 60.0], [221.984207, 409.0], [243.088104, 294.0], [277.144409, 77.0], [278.283386, 58.0], [295.035095, 77.0], [297.270111, 62.0], [302.813293, 58.0], [327.077209, 64.0], [346.766907, 67.0], [351.298798, 68.0], [352.772003, 70.0], [365.090912, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 32.0415 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344241", "EXTRACTSCAN": "22702", "SCANS": "22702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9804000000-44d7fc7ac227bcdcfb71"}, "peaks": [[57.033401, 194.0], [59.012901, 631.0], [71.012703, 399.0], [72.992104, 816.0], [73.028503, 633.0], [75.007599, 540.0], [83.049103, 337.0], [85.028297, 501.0], [87.007599, 478.0], [87.0438, 334.0], [89.022903, 224.0], [95.0494, 279.0], [97.028397, 305.0], [99.007698, 188.0], [99.044098, 372.0], [101.023201, 345.0], [107.049202, 273.0], [109.028, 297.0], [111.0439, 393.0], [113.0233, 352.0], [113.059898, 176.0], [115.039299, 301.0], [117.018402, 174.0], [121.064697, 280.0], [123.044296, 283.0], [124.039001, 151.0], [125.022797, 226.0], [125.059799, 233.0], [127.038803, 177.0], [129.018402, 189.0], [129.055206, 173.0], [135.044495, 175.0], [137.059906, 326.0], [143.034195, 150.0], [151.075195, 248.0], [153.053894, 230.0], [163.075302, 197.0], [167.070694, 246.0], [169.050201, 193.0], [181.086502, 246.0], [209.080795, 153.0], [225.748398, 196.0], [225.769501, 191.0], [313.126801, 149.0], [331.12619, 295.0], [339.105896, 226.0], [339.145813, 367.0], [343.133911, 225.0], [375.113586, 999.0], [375.162811, 757.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 180.0785 Da; putative annotation: N/A; putative formula: C10H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344242", "EXTRACTSCAN": "22703", "SCANS": "22703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-8931000000-34c94b65cd5e08331fca"}, "peaks": [[59.012798, 460.0], [69.0336, 191.0], [71.012901, 264.0], [72.992104, 566.0], [73.028503, 829.0], [75.007896, 472.0], [81.033501, 301.0], [83.012901, 293.0], [83.0495, 286.0], [85.028702, 430.0], [87.007698, 314.0], [87.0439, 359.0], [95.049103, 275.0], [97.028503, 413.0], [99.008301, 219.0], [99.044296, 291.0], [101.0233, 289.0], [109.028999, 367.0], [109.065598, 194.0], [111.008003, 268.0], [111.044296, 338.0], [113.023102, 304.0], [123.0448, 190.0], [125.023499, 194.0], [125.0597, 299.0], [127.039101, 188.0], [135.044907, 231.0], [135.080597, 204.0], [137.024002, 208.0], [137.059906, 269.0], [139.039001, 212.0], [139.076294, 259.0], [149.060593, 214.0], [151.039703, 208.0], [151.075806, 341.0], [153.054901, 361.0], [163.075806, 237.0], [165.055893, 331.0], [165.090897, 253.0], [179.070694, 242.0], [189.091202, 199.0], [193.087006, 273.0], [218.998398, 999.0], [219.026093, 715.0], [219.102997, 186.0], [221.119705, 252.0], [297.134888, 236.0], [329.140106, 253.0], [341.122711, 358.0], [373.145203, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 234.1262 Da; putative annotation: N/A; putative formula: C14H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097173_n:scan:1135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344243", "EXTRACTSCAN": "22704", "SCANS": "22704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-6590000000-5ea3454fa64167717d30"}, "peaks": [[59.012402, 241.0], [69.033096, 18.0], [71.012398, 91.0], [72.9916, 22.0], [73.028, 141.0], [78.693604, 14.0], [78.957497, 21.0], [85.028099, 41.0], [87.007103, 20.0], [89.023003, 103.0], [96.9589, 21.0], [96.968201, 100.0], [98.954697, 21.0], [99.007401, 39.0], [99.0438, 169.0], [101.023102, 260.0], [103.038902, 92.0], [115.038597, 44.0], [119.033798, 46.0], [122.9627, 17.0], [131.034103, 51.0], [131.070099, 26.0], [143.033798, 93.0], [143.107697, 18.0], [145.049301, 38.0], [149.223801, 16.0], [163.060394, 132.0], [163.148605, 30.0], [171.116898, 14.0], [183.038101, 15.0], [189.127701, 110.0], [205.071304, 150.0], [207.138596, 367.0], [251.128906, 999.0], [285.813385, 17.0], [289.071594, 16.0], [313.584808, 15.0], [517.216187, 15.0], [531.133118, 18.0], [577.25, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 524.2256 Da; putative annotation: N/A; putative formula: C21H41N4O5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_07-02:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344244", "EXTRACTSCAN": "22705", "SCANS": "22705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9610000000-3c6e96530ca1494afabc"}, "peaks": [[59.013199, 939.0], [60.6367, 135.0], [67.876404, 130.0], [71.013397, 371.0], [72.992599, 596.0], [73.028801, 165.0], [74.883301, 121.0], [75.008301, 999.0], [78.263, 135.0], [80.532097, 121.0], [85.028999, 335.0], [87.0084, 326.0], [89.024101, 547.0], [92.338501, 151.0], [96.008904, 255.0], [96.959801, 225.0], [102.781303, 157.0], [113.0243, 183.0], [113.0355, 177.0], [114.055901, 213.0], [127.051399, 366.0], [128.0354, 676.0], [130.087296, 537.0], [133.118698, 162.0], [135.045197, 179.0], [147.030304, 202.0], [168.594498, 146.0], [175.076401, 196.0], [184.285904, 195.0], [186.124893, 160.0], [191.055695, 224.0], [212.335403, 150.0], [229.156006, 161.0], [245.879395, 147.0], [261.732086, 163.0], [289.52121, 164.0], [309.660492, 146.0], [310.1091, 190.0], [590.257874, 203.0], [614.242004, 181.0], [640.35437, 169.0], [673.558777, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chromone-3-carboxylic acid (delta mass: 75.9796 Da; putative annotation: N/A; putative formula: CO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:6429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344245", "EXTRACTSCAN": "22706", "SCANS": "22706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g3-2930000000-2b9b6b87f9ab8d60b494"}, "peaks": [[50.9692, 56.0], [56.823101, 57.0], [61.058601, 65.0], [62.208801, 61.0], [69.813499, 74.0], [72.604202, 68.0], [76.781303, 64.0], [81.7155, 64.0], [85.078201, 62.0], [87.645897, 71.0], [91.912498, 204.0], [91.915199, 148.0], [92.765701, 79.0], [105.034203, 79.0], [117.775597, 82.0], [120.167, 80.0], [123.045197, 102.0], [129.019394, 154.0], [133.029205, 368.0], [139.964005, 74.0], [147.266693, 79.0], [149.024399, 136.0], [161.024506, 157.0], [163.004105, 84.0], [177.019196, 720.0], [178.023407, 76.0], [189.019394, 999.0], [190.023605, 124.0], [193.014603, 420.0], [194.0177, 117.0], [195.192703, 73.0], [221.009094, 982.0], [222.012695, 169.0], [222.558105, 85.0], [233.009903, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 181.9697 Da; putative annotation: N/A; putative formula: C6H3N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D6:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344246", "EXTRACTSCAN": "22707", "SCANS": "22707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0904000000-974164ee714982a0cae2"}, "peaks": [[71.013199, 122.0], [93.034698, 91.0], [108.021797, 119.0], [108.8237, 74.0], [109.029602, 163.0], [115.9459, 68.0], [137.024307, 188.0], [150.031601, 118.0], [150.953796, 60.0], [152.012207, 329.0], [153.019699, 234.0], [165.056, 308.0], [167.034698, 120.0], [167.3461, 72.0], [173.026306, 85.0], [183.031906, 99.0], [197.045105, 100.0], [281.067505, 116.0], [313.144714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 300.2097 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ121_neg_1:scan:3107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344247", "EXTRACTSCAN": "22708", "SCANS": "22708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aov-7931000000-ff331db5adb2803ee31d"}, "peaks": [[57.0336, 916.0], [59.012798, 706.0], [59.1012, 112.0], [60.659801, 109.0], [66.0383, 123.0], [68.1343, 119.0], [71.012802, 382.0], [72.074799, 127.0], [73.028397, 150.0], [85.028503, 242.0], [89.0233, 342.0], [93.623901, 136.0], [96.959396, 485.0], [99.044197, 477.0], [101.023201, 576.0], [113.023804, 125.0], [119.033997, 126.0], [126.904297, 354.0], [133.416199, 153.0], [144.960907, 999.0], [146.957794, 815.0], [148.955597, 139.0], [154.641296, 155.0], [161.044693, 300.0], [162.839401, 171.0], [188.951202, 639.0], [189.092407, 132.0], [190.948502, 550.0], [192.943497, 131.0], [206.429993, 119.0], [215.106506, 121.0], [218.606003, 383.0], [218.632996, 743.0], [273.223114, 538.0], [280.047089, 139.0], [303.154602, 239.0], [317.212494, 539.0], [479.268311, 234.0], [641.214417, 146.0], [641.326416, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 768.4669 Da; putative annotation: N/A; putative formula: C52H65O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344248", "EXTRACTSCAN": "22709", "SCANS": "22709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wti-8961000001-f9dfa1e1158c35b6dc13"}, "peaks": [[71.012802, 670.0], [76.099701, 204.0], [88.569, 209.0], [89.023201, 991.0], [101.023201, 617.0], [113.0233, 440.0], [113.116699, 164.0], [126.042297, 175.0], [143.033798, 260.0], [148.568695, 228.0], [161.044998, 384.0], [200.344101, 217.0], [219.8405, 999.0], [232.407593, 178.0], [277.717285, 184.0], [303.143585, 325.0], [739.462219, 236.0], [870.25708, 194.0], [901.515076, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 90.9867 Da; putative annotation: N/A; putative formula: C5HNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_67:scan:1020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344249", "EXTRACTSCAN": "22710", "SCANS": "22710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0090000000-7853c8bb2165d430ddd4"}, "peaks": [[216.648895, 276.0], [228.009506, 411.0], [229.027802, 823.0], [230.021896, 535.0], [230.024307, 999.0], [235.319397, 282.0], [246.015701, 129.0], [246.8936, 212.0], [248.148407, 65.0], [258.018005, 552.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxypyridine (delta mass: 71.9838 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_A:scan:3425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344250", "EXTRACTSCAN": "22711", "SCANS": "22711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-a5a53bf2eb23a87cd904"}, "peaks": [[68.012703, 11.0], [110.023499, 259.0], [111.007599, 24.0], [111.026802, 44.0], [112.984299, 22.0], [138.0186, 999.0], [139.022095, 209.0], [140.0233, 13.0], [163.998199, 11.0], [182.008804, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 783.6187 Da; putative annotation: N/A; putative formula: C35H82N11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "962.675000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:5718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344251", "EXTRACTSCAN": "22712", "SCANS": "22712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2l-3902010100-87b765ae56c0c1751c71"}, "peaks": [[85.028198, 143.0], [89.023499, 903.0], [101.0233, 999.0], [113.023399, 554.0], [118.3797, 112.0], [119.033798, 256.0], [143.034302, 189.0], [158.313599, 105.0], [161.044693, 163.0], [174.953995, 206.0], [179.054398, 300.0], [204.810898, 115.0], [283.261902, 134.0], [305.044495, 460.0], [306.325806, 101.0], [339.427612, 118.0], [394.383911, 154.0], [505.061188, 118.0], [592.563171, 372.0], [607.725403, 106.0], [707.002625, 112.0], [710.120789, 133.0], [747.210388, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ETHANOL (delta mass: 134.0658 Da; putative annotation: N/A; putative formula: C9H11O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_177_EF17-RtExud-NO3-Norig-w5-12h_2__676:scan:3057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344252", "EXTRACTSCAN": "22713", "SCANS": "22713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0930000000-625a501f5b4ff2aa086a"}, "peaks": [[59.012299, 28.0], [101.023102, 14.0], [115.919197, 21.0], [116.927101, 76.0], [160.085907, 999.0], [174.101593, 43.0], [186.101303, 109.0], [194.0466, 18.0], [200.116699, 12.0], [202.095993, 13.0], [216.111206, 53.0], [228.112, 19.0], [276.131714, 82.0], [293.970215, 38.0], [294.142395, 218.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,6,7,8,9-pentahydro-4aH-carbazole-3-carboxylic acid CollisionEnergy:102040\"\" (delta mass: 33.9888 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_II_MSMS:scan:4594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344253", "EXTRACTSCAN": "22714", "SCANS": "22714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2950000000-175eaa77d670259a66a2"}, "peaks": [[61.273602, 71.0], [66.163597, 72.0], [75.996201, 61.0], [93.820602, 77.0], [94.091698, 95.0], [94.0952, 86.0], [105.182999, 93.0], [107.092003, 98.0], [107.514, 70.0], [107.520302, 98.0], [107.524399, 93.0], [114.555, 94.0], [116.051201, 352.0], [117.583397, 68.0], [121.368896, 76.0], [124.037598, 79.0], [124.042503, 97.0], [125.129898, 80.0], [132.137405, 75.0], [147.037292, 72.0], [162.8405, 96.0], [170.098801, 137.0], [171.156006, 74.0], [188.110901, 78.0], [188.716003, 80.0], [194.978607, 77.0], [204.087296, 275.0], [214.087997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 42.0134 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:5814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344254", "EXTRACTSCAN": "22715", "SCANS": "22715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8941100000-8fd1f075d86dd2053b29"}, "peaks": [[59.013599, 563.0], [60.768101, 124.0], [75.008698, 223.0], [84.307297, 116.0], [85.029297, 422.0], [95.013702, 181.0], [99.008797, 226.0], [113.0242, 999.0], [119.0495, 126.0], [149.166595, 132.0], [155.398605, 128.0], [159.546204, 108.0], [174.9561, 246.0], [175.025101, 196.0], [262.182007, 685.0], [269.045593, 113.0], [277.268799, 136.0], [330.939789, 131.0], [355.322998, 139.0], [409.277405, 131.0], [438.216309, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 43.0054 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-3-E067_IR002__347:scan:4500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344255", "EXTRACTSCAN": "22716", "SCANS": "22716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9101000000-24cd7c03bb5111bb9369"}, "peaks": [[50.382099, 133.0], [50.540798, 138.0], [51.031399, 138.0], [57.327301, 138.0], [59.012199, 999.0], [66.5186, 151.0], [71.012199, 852.0], [84.465202, 160.0], [89.022797, 751.0], [89.559502, 186.0], [90.588501, 159.0], [92.462601, 172.0], [95.425003, 160.0], [101.022697, 412.0], [111.352501, 193.0], [127.032204, 157.0], [246.107803, 176.0], [260.682709, 166.0], [319.877686, 194.0], [341.108887, 385.0], [360.289307, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 129.0575 Da; putative annotation: N/A; putative formula: C9H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:10171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344256", "EXTRACTSCAN": "22717", "SCANS": "22717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u1-0490000000-77447838bb2afd875695"}, "peaks": [[167.065903, 999.0], [192.064194, 195.0], [210.063202, 306.0], [234.102295, 564.0], [235.132599, 108.0], [264.053101, 228.0], [278.0979, 176.0], [295.109711, 91.0], [295.134308, 966.0], [339.192688, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 112.0887 Da; putative annotation: N/A; putative formula: C7H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E44_NEG:scan:3895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344257", "EXTRACTSCAN": "22718", "SCANS": "22718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i3-9850000000-517e91dc44f72785e312"}, "peaks": [[52.774601, 108.0], [59.012501, 988.0], [69.597099, 491.0], [71.012604, 155.0], [75.007301, 258.0], [96.780602, 283.0], [101.022499, 130.0], [117.408897, 115.0], [125.095901, 443.0], [131.033493, 295.0], [141.090607, 559.0], [157.703903, 139.0], [157.7892, 132.0], [187.0961, 325.0], [201.112701, 208.0], [217.049606, 133.0], [225.537292, 119.0], [261.133301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 102.997 Da; putative annotation: N/A; putative formula: C6H2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.983000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:3340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344258", "EXTRACTSCAN": "22719", "SCANS": "22719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6w-1790000000-70be4549b61995202e03"}, "peaks": [[59.012699, 123.0], [71.119797, 187.0], [75.0075, 108.0], [89.002098, 152.0], [106.004799, 125.0], [111.080399, 165.0], [121.028198, 344.0], [143.978302, 823.0], [159.001999, 508.0], [159.044006, 135.0], [166.009506, 91.0], [202.992203, 999.0], [218.065506, 107.0], [246.982803, 214.0], [247.026199, 140.0], [247.063705, 137.0], [247.095795, 295.0], [247.118301, 373.0], [247.154999, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 151.0656 Da; putative annotation: N/A; putative formula: C7H10N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344259", "EXTRACTSCAN": "22720", "SCANS": "22720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0958500000-bac7039536fa4681a8e5"}, "peaks": [[133.019394, 65.0], [141.008804, 134.0], [149.047699, 137.0], [150.0233, 69.0], [150.042603, 893.0], [161.044495, 71.0], [179.046204, 151.0], [179.061295, 151.0], [210.061905, 326.0], [243.037399, 614.0], [303.099213, 98.0], [312.080597, 298.0], [341.114197, 936.0], [341.128998, 312.0], [492.172394, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 282.1632 Da; putative annotation: N/A; putative formula: C12H22N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097041_n:scan:1711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344260", "EXTRACTSCAN": "22721", "SCANS": "22721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-3290532000-c628b22e8b580cf26e07"}, "peaks": [[71.575104, 214.0], [77.825104, 243.0], [78.957199, 251.0], [85.9869, 270.0], [113.0466, 254.0], [125.096901, 319.0], [225.112701, 529.0], [228.132706, 355.0], [284.131805, 280.0], [291.772003, 309.0], [299.165405, 970.0], [403.193298, 577.0], [447.220703, 556.0], [461.234711, 276.0], [593.287598, 999.0], [611.304504, 571.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 28.0047 Da; putative annotation: N/A; putative formula: N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_80LM_BESC-904-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run77:scan:2172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344261", "EXTRACTSCAN": "22722", "SCANS": "22722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-5900000000-d620465e4e3da56dc1a8"}, "peaks": [[54.175201, 138.0], [55.668701, 137.0], [61.024601, 132.0], [61.028301, 145.0], [68.552101, 132.0], [71.013603, 213.0], [75.0084, 374.0], [78.122597, 136.0], [93.034401, 171.0], [113.213097, 166.0], [119.050201, 999.0], [135.0298, 228.0], [150.354507, 148.0], [156.643204, 178.0], [163.025208, 351.0], [163.039902, 445.0], [163.060196, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 706.3258 Da; putative annotation: Hellebrin; putative formula: C36H50O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344262", "EXTRACTSCAN": "22723", "SCANS": "22723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ij-9600000220-46f7bea31fb60a40c932"}, "peaks": [[55.017502, 185.0], [59.012402, 193.0], [66.524002, 70.0], [68.844902, 74.0], [68.996803, 82.0], [69.033203, 147.0], [69.309097, 137.0], [71.012497, 831.0], [73.028198, 391.0], [79.017502, 294.0], [83.012604, 631.0], [85.028297, 468.0], [85.999603, 87.0], [89.023201, 853.0], [95.012497, 205.0], [97.028198, 371.0], [99.0075, 915.0], [101.023201, 527.0], [109.028397, 171.0], [113.023399, 999.0], [114.030899, 107.0], [115.038803, 199.0], [116.927399, 163.0], [117.054298, 72.0], [124.015503, 115.0], [125.023399, 473.0], [131.070496, 158.0], [139.038696, 92.0], [141.054596, 84.0], [142.025894, 114.0], [143.034103, 296.0], [157.049698, 247.0], [161.044403, 331.0], [175.059998, 144.0], [201.077194, 127.0], [219.087601, 152.0], [305.125305, 103.0], [318.415894, 70.0], [553.247375, 120.0], [631.285217, 136.0], [671.275085, 107.0], [687.302124, 147.0], [715.301819, 201.0], [729.320312, 465.0], [743.335327, 436.0], [761.343689, 126.0], [789.339722, 418.0], [803.350586, 152.0], [821.356018, 420.0], [867.372498, 863.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 108.0574 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A10:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344263", "EXTRACTSCAN": "22724", "SCANS": "22724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9450000000-469745a2880246f3ea97"}, "peaks": [[59.013401, 885.0], [59.015598, 175.0], [71.013298, 198.0], [73.028999, 244.0], [83.049698, 457.0], [85.028999, 369.0], [87.044701, 170.0], [87.820503, 151.0], [99.009003, 170.0], [99.044998, 369.0], [101.060997, 145.0], [121.926804, 154.0], [125.061096, 391.0], [137.097595, 210.0], [145.087204, 335.0], [181.123093, 310.0], [195.065598, 175.0], [229.1082, 260.0], [274.120087, 178.0], [287.114594, 599.0], [287.151093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 44.1207 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_104NEG:scan:6020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344264", "EXTRACTSCAN": "22725", "SCANS": "22725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0049000000-c7a4a3e01375fd837895"}, "peaks": [[75.009399, 49.0], [79.958, 14.0], [151.078003, 35.0], [159.974396, 22.0], [163.078201, 86.0], [175.078201, 25.0], [216.117905, 16.0], [217.125595, 11.0], [269.157593, 18.0], [271.173492, 778.0], [297.152893, 25.0], [315.163788, 557.0], [341.143494, 28.0], [359.153992, 999.0], [359.189606, 37.0], [359.284302, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 126.0265 Da; putative annotation: N/A; putative formula: C5H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:4024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344265", "EXTRACTSCAN": "22726", "SCANS": "22726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200000000-dc068d5b8375deb6c6e9"}, "peaks": [[57.033798, 91.0], [57.034, 147.0], [57.034199, 164.0], [57.034401, 110.0], [59.012901, 83.0], [59.0131, 156.0], [59.013302, 225.0], [59.0135, 196.0], [59.013802, 114.0], [71.013, 240.0], [71.013199, 466.0], [71.013496, 697.0], [71.013802, 653.0], [71.014099, 403.0], [71.014397, 172.0], [73.028702, 92.0], [73.028999, 162.0], [73.029297, 209.0], [73.029602, 159.0], [73.0299, 91.0], [85.028198, 79.0], [85.028603, 253.0], [85.0289, 547.0], [85.029297, 864.0], [85.029701, 914.0], [85.030098, 606.0], [85.030403, 301.0], [87.007599, 130.0], [87.008003, 413.0], [87.008301, 735.0], [87.008698, 999.0], [87.009102, 814.0], [87.009499, 479.0], [87.009903, 167.0], [101.023499, 192.0], [101.023903, 331.0], [101.024399, 437.0], [101.024902, 345.0], [101.025398, 199.0], [103.039597, 100.0], [103.0401, 124.0], [143.033401, 97.0], [143.034195, 169.0], [143.035004, 231.0], [143.035797, 194.0], [143.036606, 113.0], [145.049698, 139.0], [145.050507, 198.0], [145.0513, 164.0], [145.052094, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 134.0139 Da; putative annotation: N/A; putative formula: C4H7O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344266", "EXTRACTSCAN": "22727", "SCANS": "22727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-9531000000-9d2064ea7c0411805824"}, "peaks": [[55.018902, 60.0], [58.622501, 58.0], [59.013901, 999.0], [61.919998, 53.0], [71.014, 350.0], [73.029701, 114.0], [78.658798, 63.0], [85.029602, 170.0], [89.024498, 89.0], [91.039803, 66.0], [97.106102, 60.0], [101.024597, 343.0], [113.024597, 100.0], [119.050598, 84.0], [122.356697, 65.0], [161.045197, 391.0], [185.000198, 231.0], [215.273102, 100.0], [219.283905, 58.0], [253.061401, 561.0], [260.413208, 63.0], [304.831085, 78.0], [313.123688, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 172.0531 Da; putative annotation: N/A; putative formula: C4H8N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_17:scan:1746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344267", "EXTRACTSCAN": "22728", "SCANS": "22728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9820010000-5a03714a3029da74b717"}, "peaks": [[57.033699, 299.0], [59.013, 511.0], [71.012901, 382.0], [72.992203, 392.0], [73.028503, 832.0], [75.007896, 289.0], [78.958199, 305.0], [79.956596, 462.0], [80.964302, 748.0], [83.012802, 185.0], [85.028603, 380.0], [87.007896, 476.0], [87.044197, 312.0], [95.049301, 307.0], [97.0289, 295.0], [99.008102, 299.0], [99.043999, 257.0], [101.023697, 282.0], [107.0495, 184.0], [109.028801, 287.0], [111.007896, 299.0], [111.044403, 336.0], [113.023903, 335.0], [113.060097, 219.0], [116.927803, 301.0], [121.065201, 332.0], [123.044601, 347.0], [125.023804, 245.0], [125.060501, 275.0], [127.039597, 225.0], [129.018707, 200.0], [137.059998, 369.0], [139.039505, 189.0], [149.059998, 302.0], [151.076096, 193.0], [153.055405, 209.0], [163.076004, 234.0], [165.056198, 195.0], [175.076096, 189.0], [179.070694, 195.0], [187.076096, 235.0], [189.055893, 211.0], [201.091797, 189.0], [203.107895, 218.0], [215.070297, 211.0], [219.963699, 717.0], [229.086807, 193.0], [231.103104, 202.0], [287.130005, 245.0], [513.162781, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 88.2059 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project02_P_A_Blank_L_06_NEG_29Mar17_Lola-WCSH7906:scan:295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344268", "EXTRACTSCAN": "22729", "SCANS": "22729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-c7f388a4c18a8a29d809"}, "peaks": [[95.092697, 34.0], [99.126503, 87.0], [111.223198, 34.0], [121.053802, 61.0], [135.086502, 47.0], [179.090698, 49.0], [183.495605, 100.0], [193.044907, 220.0], [219.029007, 78.0], [219.840897, 39.0], [225.179993, 167.0], [226.857895, 107.0], [237.212601, 999.0], [239.153702, 37.0], [245.201996, 37.0], [248.599304, 32.0], [263.240204, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 244.1103 Da; putative annotation: N/A; putative formula: C8H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:1668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344269", "EXTRACTSCAN": "22730", "SCANS": "22730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9861000000-03d0548c07d319aad36b"}, "peaks": [[57.033901, 481.0], [59.012798, 676.0], [71.012604, 328.0], [72.991997, 999.0], [73.028603, 733.0], [75.007896, 367.0], [83.012398, 272.0], [83.049301, 273.0], [85.028503, 438.0], [87.007797, 526.0], [87.044296, 250.0], [95.048897, 273.0], [97.028397, 629.0], [98.572403, 242.0], [99.007401, 299.0], [101.0233, 241.0], [107.0495, 354.0], [109.028999, 316.0], [111.044197, 281.0], [112.985001, 245.0], [113.023903, 371.0], [121.065002, 292.0], [123.044296, 457.0], [125.023499, 272.0], [127.039001, 273.0], [137.059906, 408.0], [151.039093, 274.0], [153.053894, 267.0], [160.840302, 274.0], [163.075897, 313.0], [165.054398, 326.0], [187.111404, 278.0], [189.091599, 334.0], [191.070801, 344.0], [199.110001, 276.0], [215.1082, 466.0], [217.050797, 292.0], [217.085602, 389.0], [219.103104, 269.0], [221.4077, 730.0], [221.433701, 408.0], [231.102493, 433.0], [243.102402, 515.0], [245.083694, 262.0], [257.117706, 270.0], [275.129089, 386.0], [287.128296, 389.0], [301.107788, 324.0], [303.154694, 267.0], [319.118713, 505.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_041:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344270", "EXTRACTSCAN": "22731", "SCANS": "22731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9800000000-67c867a27f6f8be1b037"}, "peaks": [[53.283501, 208.0], [57.033798, 370.0], [58.8922, 226.0], [59.013, 629.0], [68.549103, 246.0], [72.9925, 513.0], [81.033203, 211.0], [85.028603, 465.0], [87.007103, 282.0], [111.044601, 443.0], [113.841698, 204.0], [123.080101, 999.0], [125.058899, 372.0], [137.061005, 224.0], [167.071503, 345.0], [185.078903, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 18.0665 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_0_2-neg:scan:3316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344271", "EXTRACTSCAN": "22732", "SCANS": "22732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0091000000-f3bdc0c13db49bdf3a0d"}, "peaks": [[141.063995, 11.0], [156.977295, 12.0], [167.100998, 14.0], [171.023102, 16.0], [179.034393, 12.0], [182.986298, 19.0], [183.977295, 12.0], [185.0065, 52.0], [197.098206, 11.0], [199.092102, 16.0], [210.110504, 13.0], [211.0522, 24.0], [213.062393, 21.0], [221.0867, 11.0], [223.147995, 12.0], [225.122604, 14.0], [227.0504, 15.0], [229.155701, 13.0], [233.120895, 29.0], [235.130707, 10.0], [237.183304, 14.0], [238.184692, 12.0], [239.156494, 17.0], [240.074493, 10.0], [241.092606, 20.0], [249.198105, 16.0], [250.156204, 60.0], [251.163193, 135.0], [252.098801, 17.0], [253.108505, 29.0], [255.112198, 14.0], [266.30481, 40.0], [267.108185, 89.0], [268.156494, 62.0], [269.162415, 164.0], [270.185211, 17.0], [271.213409, 15.0], [276.158295, 21.0], [277.110199, 89.0], [279.111908, 13.0], [281.987305, 146.0], [283.205414, 21.0], [284.162903, 23.0], [285.183899, 106.0], [293.163391, 38.0], [294.140198, 296.0], [295.126801, 999.0], [296.177399, 15.0], [312.174103, 265.0], [313.182098, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 112.0429 Da; putative annotation: N/A; putative formula: C8H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_021:scan:1572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344272", "EXTRACTSCAN": "22733", "SCANS": "22733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-5910000000-3800b130e64112a9593a"}, "peaks": [[57.033798, 496.0], [58.028198, 265.0], [59.012699, 999.0], [71.012802, 304.0], [72.992401, 394.0], [73.028603, 299.0], [80.964203, 401.0], [85.028503, 388.0], [87.006699, 313.0], [96.044403, 332.0], [99.0075, 293.0], [109.028603, 293.0], [110.023697, 424.0], [111.0438, 253.0], [112.039398, 313.0], [122.059601, 501.0], [124.039703, 457.0], [133.064301, 332.0], [135.079498, 470.0], [136.076599, 368.0], [138.055603, 567.0], [140.070602, 295.0], [151.628204, 269.0], [160.076202, 311.0], [161.095001, 516.0], [187.075394, 490.0], [187.112198, 309.0], [189.092194, 359.0], [190.089798, 315.0], [231.109695, 445.0], [249.118805, 453.0], [293.111115, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 43.0789 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Sept_m34:scan:582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344273", "EXTRACTSCAN": "22734", "SCANS": "22734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ou-6960000000-127bcc0ecd2f396408bf"}, "peaks": [[57.970501, 72.0], [59.008701, 68.0], [68.989799, 40.0], [69.811897, 241.0], [69.816002, 82.0], [74.321297, 50.0], [78.954803, 999.0], [79.953102, 82.0], [81.349602, 42.0], [83.021698, 38.0], [87.053398, 49.0], [89.021797, 178.0], [96.968498, 369.0], [98.023804, 79.0], [99.028603, 39.0], [101.0056, 206.0], [103.919098, 54.0], [112.039497, 98.0], [112.985001, 100.0], [113.035004, 39.0], [124.006104, 75.0], [125.034897, 102.0], [126.8806, 42.0], [128.016602, 664.0], [129.020203, 66.0], [130.086502, 444.0], [138.091904, 80.0], [144.958496, 183.0], [148.043106, 181.0], [152.995102, 56.0], [164.926498, 68.0], [168.042496, 225.0], [172.975998, 94.0], [188.948395, 72.0], [190.053406, 399.0], [204.990005, 48.0], [213.010101, 39.0], [223.107803, 60.0], [235.108902, 80.0], [242.079697, 876.0], [243.080994, 49.0], [257.161713, 60.0], [257.974701, 72.0], [259.018097, 221.0], [259.240601, 56.0], [267.072601, 70.0], [267.098389, 587.0], [282.868591, 49.0], [284.125885, 239.0], [301.096008, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 361.1413 Da; putative annotation: N/A; putative formula: C15H28N3OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_B5:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344274", "EXTRACTSCAN": "22735", "SCANS": "22735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9320210000-1958dfb0e178329beb68"}, "peaks": [[56.701302, 278.0], [57.151501, 206.0], [59.013199, 999.0], [59.7798, 224.0], [62.6227, 233.0], [63.8302, 215.0], [71.013298, 349.0], [71.537903, 249.0], [89.024101, 435.0], [94.837097, 292.0], [101.024696, 349.0], [138.032303, 313.0], [160.070297, 303.0], [176.130493, 263.0], [202.065002, 267.0], [202.640305, 339.0], [275.329315, 311.0], [409.377411, 334.0], [419.172302, 445.0], [553.579529, 307.0], [575.830383, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 240.1153 Da; putative annotation: N/A; putative formula: C16H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_B8:scan:841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344275", "EXTRACTSCAN": "22736", "SCANS": "22736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lya-7931000000-0e3b21aba92f5fb778fe"}, "peaks": [[52.829399, 174.0], [59.013302, 873.0], [59.682098, 161.0], [71.013496, 469.0], [77.733398, 174.0], [83.013603, 631.0], [89.0242, 486.0], [101.024597, 505.0], [102.6931, 185.0], [107.783997, 193.0], [117.916298, 213.0], [138.032394, 491.0], [145.050598, 999.0], [145.239304, 229.0], [153.056198, 342.0], [196.074997, 246.0], [211.098999, 911.0], [221.229599, 193.0], [233.083099, 275.0], [341.104797, 201.0], [389.159607, 294.0], [569.332275, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 155.8604 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.896000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344276", "EXTRACTSCAN": "22737", "SCANS": "22737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-ea5479e71eab3ae96727"}, "peaks": [[59.013599, 47.0], [71.013496, 40.0], [72.992996, 125.0], [89.024399, 57.0], [101.024399, 36.0], [102.957001, 83.0], [103.004097, 40.0], [105.352997, 31.0], [112.985603, 999.0], [113.024498, 72.0], [128.972, 35.0], [130.951797, 259.0], [133.014008, 55.0], [135.539398, 34.0], [169.436203, 37.0], [180.974503, 37.0], [193.035202, 393.0], [233.127396, 34.0], [349.039215, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 612.5117 Da; putative annotation: N/A; putative formula: C40H68O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.534000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_75_03:scan:6682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344277", "EXTRACTSCAN": "22738", "SCANS": "22738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1290000000-c97392701dc20433a639"}, "peaks": [[73.942902, 23.0], [78.957703, 330.0], [81.726402, 20.0], [96.968498, 85.0], [116.801598, 19.0], [131.957001, 19.0], [132.899796, 25.0], [135.545197, 20.0], [144.944199, 22.0], [145.650299, 18.0], [147.942596, 19.0], [152.995193, 527.0], [167.910797, 21.0], [202.492706, 18.0], [202.663696, 19.0], [217.933807, 22.0], [223.001099, 184.0], [233.227203, 32.0], [241.011902, 574.0], [259.022705, 34.0], [273.873413, 23.0], [277.216888, 999.0], [295.263794, 852.0], [297.037598, 25.0], [359.421295, 20.0], [431.258911, 24.0], [447.620514, 22.0], [470.790985, 22.0], [742.783081, 23.0], [775.536194, 26.0], [852.997375, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 438.2753 Da; putative annotation: N/A; putative formula: C21H43O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8393:scan:359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344278", "EXTRACTSCAN": "22739", "SCANS": "22739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0910060000-49e807ca1934593fe7e5"}, "peaks": [[89.024399, 82.0], [99.012199, 23.0], [101.023399, 307.0], [111.004997, 23.0], [113.023697, 259.0], [119.035004, 138.0], [125.022797, 70.0], [131.035904, 59.0], [141.018295, 25.0], [143.033707, 145.0], [145.053101, 25.0], [149.043701, 46.0], [159.029404, 36.0], [161.046097, 668.0], [179.055298, 485.0], [205.037201, 22.0], [221.065201, 383.0], [263.075104, 71.0], [323.098206, 185.0], [459.384796, 28.0], [553.296509, 999.0], [553.794128, 252.0], [576.299377, 229.0], [576.800415, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 44.9785 Da; putative annotation: N/A; putative formula: NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344279", "EXTRACTSCAN": "22740", "SCANS": "22740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9700000000-e1d22f85080c9102f60f"}, "peaks": [[53.407501, 163.0], [58.339699, 163.0], [59.012402, 180.0], [61.987202, 268.0], [63.0509, 158.0], [71.012001, 187.0], [77.903603, 183.0], [84.223701, 159.0], [85.018799, 161.0], [85.582901, 184.0], [89.0233, 999.0], [101.023499, 884.0], [104.641502, 178.0], [110.869797, 183.0], [116.206802, 174.0], [119.033897, 234.0], [149.0448, 416.0], [191.054901, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 56.0625 Da; putative annotation: N/A; putative formula: C4H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_A2_281:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344280", "EXTRACTSCAN": "22741", "SCANS": "22741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9200000000-ccd7dfb922404e0ba348"}, "peaks": [[55.056702, 256.0], [59.013, 999.0], [70.430298, 270.0], [71.013199, 726.0], [73.028603, 354.0], [85.0289, 482.0], [89.024101, 410.0], [96.934601, 334.0], [101.023903, 714.0], [195.891495, 310.0], [256.689911, 382.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 25.9952 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ70_neg_1:scan:1007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344281", "EXTRACTSCAN": "22742", "SCANS": "22742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ds-9531020000-0bfd26746388b893bbbe"}, "peaks": [[57.0336, 169.0], [59.0126, 430.0], [72.991798, 384.0], [73.028198, 287.0], [81.033401, 126.0], [83.049301, 177.0], [85.028397, 309.0], [87.007599, 334.0], [96.959, 424.0], [97.028297, 187.0], [99.007599, 139.0], [99.043999, 234.0], [109.064697, 188.0], [111.044197, 133.0], [116.927002, 166.0], [125.0233, 155.0], [129.018494, 120.0], [135.044403, 131.0], [135.081406, 142.0], [138.901001, 122.0], [139.039795, 155.0], [141.053894, 135.0], [160.841705, 125.0], [161.097504, 225.0], [177.091507, 135.0], [179.071396, 135.0], [218.442001, 999.0], [247.175201, 129.0], [268.408386, 110.0], [303.170807, 198.0], [337.157593, 142.0], [338.950409, 140.0], [485.14859, 202.0], [511.155792, 150.0], [529.158875, 783.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 32.0266 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092114:Chabo_12_neg:scan:2052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344282", "EXTRACTSCAN": "22743", "SCANS": "22743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0690000000-4167730e45681897c3d0"}, "peaks": [[97.029602, 13.0], [107.050499, 36.0], [109.066299, 13.0], [121.0662, 15.0], [133.065903, 23.0], [135.082001, 18.0], [137.061005, 23.0], [143.086899, 90.0], [145.066299, 20.0], [147.081497, 14.0], [149.061096, 21.0], [149.097397, 40.0], [159.045197, 13.0], [159.081802, 105.0], [161.060806, 15.0], [161.097107, 25.0], [163.076706, 16.0], [172.053299, 86.0], [175.076599, 53.0], [175.113098, 80.0], [177.056198, 32.0], [177.092102, 34.0], [177.128601, 26.0], [187.042603, 27.0], [187.076706, 999.0], [189.055893, 19.0], [189.092606, 29.0], [191.071701, 18.0], [191.108002, 74.0], [191.144302, 27.0], [201.092194, 22.0], [201.128601, 50.0], [203.070999, 29.0], [203.108093, 27.0], [204.042694, 16.0], [204.079102, 30.0], [204.115906, 15.0], [219.068298, 65.0], [219.1035, 238.0], [219.138901, 318.0], [231.029602, 18.0], [231.066605, 510.0], [231.099701, 40.0], [235.061905, 26.0], [245.118896, 17.0], [248.106201, 13.0], [263.05661, 90.0], [263.093109, 500.0], [263.129089, 701.0], [263.164001, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 681.5938 Da; putative annotation: N/A; putative formula: C42H75N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "830.639000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098435_n:scan:3145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344283", "EXTRACTSCAN": "22744", "SCANS": "22744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mii-9801210000-632ccb3b6e0ffffad417"}, "peaks": [[59.012299, 677.0], [66.450203, 159.0], [71.012199, 373.0], [77.068604, 174.0], [83.711304, 159.0], [89.022598, 999.0], [89.566399, 184.0], [101.022697, 520.0], [103.136597, 165.0], [113.022797, 308.0], [119.033501, 539.0], [131.033203, 200.0], [133.283203, 232.0], [148.930893, 188.0], [163.198196, 175.0], [170.213501, 184.0], [193.800705, 202.0], [245.606705, 178.0], [343.794312, 211.0], [349.734711, 213.0], [410.363495, 615.0], [503.580811, 206.0], [544.760315, 214.0], [656.105713, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 152.0014 Da; putative annotation: N/A; putative formula: C2N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:1052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344284", "EXTRACTSCAN": "22745", "SCANS": "22745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2d-3953200000-86b50541f5abd7c66fe7"}, "peaks": [[71.013802, 28.0], [80.965103, 30.0], [83.013802, 51.0], [96.960098, 999.0], [96.963799, 49.0], [101.024498, 31.0], [109.029503, 74.0], [113.024399, 45.0], [121.029503, 24.0], [124.016502, 22.0], [125.024498, 339.0], [137.024506, 158.0], [138.970703, 136.0], [147.900299, 31.0], [147.909103, 39.0], [147.917603, 66.0], [147.927002, 48.0], [147.935699, 41.0], [149.024506, 44.0], [151.003799, 59.0], [151.0401, 24.0], [152.011703, 35.0], [153.019394, 711.0], [163.003799, 145.0], [163.0401, 27.0], [164.048203, 20.0], [164.986893, 19.0], [165.055893, 38.0], [166.027206, 21.0], [169.007904, 22.0], [169.014297, 276.0], [173.502502, 24.0], [180.981598, 43.0], [181.007401, 24.0], [181.014404, 284.0], [195.067505, 26.0], [196.816605, 20.0], [202.078796, 703.0], [202.095993, 182.0], [202.100693, 98.0], [211.061493, 70.0], [222.991806, 37.0], [240.064194, 24.0], [241.002396, 535.0], [299.041199, 36.0], [343.067108, 967.0], [365.146088, 22.0], [410.993988, 31.0], [411.024109, 821.0], [411.152008, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(4-Chlorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one (delta mass: 46.0135 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:3984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344285", "EXTRACTSCAN": "22746", "SCANS": "22746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-9710000000-8ff21de557b4032d29d1"}, "peaks": [[57.026199, 41.0], [62.0005, 43.0], [63.023499, 746.0], [65.0028, 999.0], [70.089798, 50.0], [70.550598, 58.0], [73.066597, 50.0], [79.084099, 43.0], [79.5438, 49.0], [83.013702, 216.0], [91.018898, 92.0], [93.034897, 43.0], [95.013901, 65.0], [95.682999, 44.0], [107.013802, 246.0], [108.021599, 73.0], [109.029404, 186.0], [117.034599, 122.0], [119.013901, 133.0], [124.016403, 46.0], [125.731499, 42.0], [132.021606, 41.0], [133.029495, 272.0], [136.0168, 55.0], [143.050095, 56.0], [148.016998, 59.0], [151.003403, 77.0], [153.112793, 50.0], [157.029205, 97.0], [163.039902, 70.0], [166.017899, 46.0], [168.926193, 50.0], [169.0289, 51.0], [170.410202, 50.0], [171.045502, 116.0], [199.039703, 145.0], [201.019196, 81.0], [215.034103, 50.0], [220.171707, 51.0], [227.034607, 59.0], [243.029099, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 77.9635 Da; putative annotation: N/A; putative formula: CH2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El15644_23:scan:2871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344286", "EXTRACTSCAN": "22747", "SCANS": "22747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-f9d44c3c3b88fddd9343"}, "peaks": [[50.894199, 23.0], [90.947502, 41.0], [93.553497, 34.0], [102.947601, 46.0], [112.992897, 37.0], [124.006401, 124.0], [146.937698, 55.0], [147.043701, 27.0], [165.0009, 56.0], [178.991699, 23.0], [185.968796, 29.0], [190.015701, 132.0], [190.085907, 35.0], [201.042206, 195.0], [202.0495, 59.0], [208.690002, 26.0], [216.065598, 327.0], [217.069199, 25.0], [220.006699, 35.0], [234.003494, 64.0], [235.030197, 354.0], [250.053802, 999.0], [251.055893, 61.0], [254.986298, 47.0], [265.702209, 27.0], [274.994385, 31.0], [292.985413, 30.0], [293.114014, 28.0], [293.179108, 31.0], [294.10199, 70.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 312.1219 Da; putative annotation: N/A; putative formula: C16H24O2S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_91NEG:scan:4538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344287", "EXTRACTSCAN": "22748", "SCANS": "22748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5971400000-dbb205f8e08bf679600d"}, "peaks": [[62.823101, 73.0], [71.014198, 113.0], [74.204498, 71.0], [84.0896, 80.0], [85.030197, 445.0], [93.215599, 77.0], [95.014397, 204.0], [99.0093, 111.0], [113.025299, 879.0], [175.026001, 320.0], [175.077606, 169.0], [176.014297, 77.0], [187.085907, 74.0], [193.088501, 310.0], [216.057297, 80.0], [224.158096, 92.0], [233.090698, 83.0], [237.078995, 999.0], [263.036896, 96.0], [296.103088, 88.0], [311.115601, 181.0], [330.321198, 74.0], [354.184204, 86.0], [487.150604, 856.0], [487.227203, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Cysteine-glutathione disulfide (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Ecoli_delta_80_metabolomics_neg:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344288", "EXTRACTSCAN": "22749", "SCANS": "22749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1921000000-c63e592cac3ebf459d0a"}, "peaks": [[54.173401, 26.0], [63.314098, 24.0], [67.757202, 22.0], [74.023598, 63.0], [86.023697, 116.0], [99.055099, 34.0], [108.541, 25.0], [120.011398, 92.0], [127.0513, 24.0], [127.086403, 53.0], [128.034302, 999.0], [143.045197, 356.0], [152.940094, 27.0], [153.065796, 95.0], [160.005905, 58.0], [169.060501, 32.0], [171.076904, 291.0], [175.017105, 45.0], [179.0448, 115.0], [197.055099, 62.0], [210.087006, 68.0], [215.065994, 53.0], [223.665497, 24.0], [226.082504, 27.0], [227.804901, 32.0], [249.054306, 195.0], [254.077606, 99.0], [272.089111, 243.0], [304.061615, 220.0], [306.076111, 61.0], [338.045898, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 90.0838 Da; putative annotation: N/A; putative formula: C8H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S13_neg_1:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344289", "EXTRACTSCAN": "22750", "SCANS": "22750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-9523000000-6041b74113e1edda7b70"}, "peaks": [[57.0336, 276.0], [59.012699, 426.0], [69.729301, 155.0], [71.013, 266.0], [72.991997, 561.0], [73.028503, 391.0], [75.007797, 598.0], [78.917702, 183.0], [79.956001, 321.0], [80.256302, 145.0], [80.915802, 180.0], [80.964104, 239.0], [81.437202, 140.0], [83.049202, 210.0], [85.028099, 470.0], [87.007797, 316.0], [87.044098, 192.0], [89.023201, 194.0], [97.065002, 170.0], [111.0439, 255.0], [112.781601, 167.0], [113.023201, 268.0], [113.059799, 234.0], [115.038902, 178.0], [123.044098, 227.0], [125.0597, 451.0], [127.075401, 203.0], [137.059799, 269.0], [139.038803, 189.0], [139.075806, 286.0], [151.074799, 217.0], [166.932205, 157.0], [167.107605, 190.0], [177.092194, 158.0], [181.086899, 154.0], [205.124496, 158.0], [225.056595, 258.0], [227.083298, 796.0], [235.098297, 199.0], [235.133408, 189.0], [254.416107, 163.0], [315.0578, 474.0], [315.097412, 514.0], [315.148712, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 134.073 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:3634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344290", "EXTRACTSCAN": "22751", "SCANS": "22751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9302000000-fbade6b756596fb8254c"}, "peaks": [[54.619999, 63.0], [55.017399, 64.0], [57.0331, 242.0], [57.322701, 64.0], [59.012501, 533.0], [70.280098, 74.0], [71.012497, 650.0], [72.9916, 230.0], [73.027802, 77.0], [75.007301, 791.0], [83.012299, 75.0], [85.028, 999.0], [87.007202, 283.0], [89.022903, 92.0], [95.012299, 204.0], [99.007004, 164.0], [113.023003, 777.0], [120.318199, 72.0], [151.075394, 212.0], [160.757401, 78.0], [192.436493, 79.0], [193.034393, 96.0], [195.065598, 256.0], [291.088013, 176.0], [371.091705, 100.0], [371.134705, 946.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 207.0793 Da; putative annotation: N/A; putative formula: C5H13N5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344291", "EXTRACTSCAN": "22752", "SCANS": "22752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-0144d57e92241eb1fe21"}, "peaks": [[59.013401, 301.0], [71.016296, 110.0], [101.023804, 175.0], [113.022102, 185.0], [134.044296, 303.0], [162.051498, 999.0], [163.058395, 334.0], [164.057602, 112.0], [164.071106, 223.0], [190.043793, 301.0], [191.041901, 121.0], [208.056702, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 140.0752 Da; putative annotation: N/A; putative formula: C8H13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344292", "EXTRACTSCAN": "22753", "SCANS": "22753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1940000000-78ffeb81d09efc21f6d4"}, "peaks": [[51.594299, 52.0], [59.014301, 169.0], [71.014397, 182.0], [73.0298, 102.0], [85.030403, 147.0], [87.008598, 95.0], [97.031898, 52.0], [101.025002, 401.0], [110.061401, 57.0], [113.0252, 159.0], [117.020103, 63.0], [119.0513, 455.0], [122.062202, 150.0], [131.390701, 45.0], [132.058395, 117.0], [135.070206, 68.0], [145.029602, 109.0], [161.047897, 93.0], [163.039307, 274.0], [163.068695, 572.0], [164.073105, 115.0], [176.0495, 157.0], [185.022903, 932.0], [199.039307, 348.0], [235.120499, 205.0], [243.031296, 58.0], [267.117096, 64.0], [273.127289, 383.0], [275.10199, 120.0], [284.977203, 89.0], [285.125397, 999.0], [303.14151, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 280.0439 Da; putative annotation: N/A; putative formula: C10H16O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_B_sub_2_3:scan:2546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344293", "EXTRACTSCAN": "22754", "SCANS": "22754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-1801900000-d8900f1b5df0cf32122e"}, "peaks": [[71.014397, 79.0], [78.959702, 139.0], [115.0028, 336.0], [141.068207, 186.0], [187.0569, 686.0], [333.055695, 286.0], [423.105988, 999.0], [423.12561, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 454.3455 Da; putative annotation: N/A; putative formula: C31H42N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097034_n:scan:2358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344294", "EXTRACTSCAN": "22755", "SCANS": "22755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9400000000-16960c8d199dcf08507d"}, "peaks": [[51.081001, 394.0], [54.110298, 384.0], [59.012299, 889.0], [66.536003, 415.0], [71.012199, 856.0], [72.991203, 623.0], [78.929497, 461.0], [82.146599, 464.0], [83.316902, 433.0], [84.237999, 473.0], [86.6007, 451.0], [89.022903, 999.0], [102.893204, 521.0], [112.9841, 593.0], [113.0233, 691.0], [173.081802, 590.0], [179.055298, 729.0], [187.188599, 500.0], [207.539307, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 270.1472 Da; putative annotation: 2-(Dimethylamino)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide; putative formula: C15H18N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344295", "EXTRACTSCAN": "22756", "SCANS": "22756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9272200000-dd2fb4627b57dd986508"}, "peaks": [[59.012501, 634.0], [65.001801, 75.0], [69.140602, 275.0], [69.144897, 162.0], [71.012398, 72.0], [79.771599, 46.0], [83.012604, 79.0], [85.028397, 51.0], [96.778099, 152.0], [99.226898, 49.0], [107.011902, 52.0], [121.527702, 48.0], [137.022903, 86.0], [145.017197, 48.0], [151.002197, 122.0], [227.127808, 191.0], [243.708603, 49.0], [287.053406, 60.0], [287.149506, 999.0], [310.859406, 59.0], [329.161407, 56.0], [341.576691, 54.0], [359.171509, 68.0], [389.181305, 139.0], [424.908112, 63.0], [449.09259, 63.0], [449.145203, 154.0], [449.2005, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 72.0208 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_AAM:scan:1208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344296", "EXTRACTSCAN": "22757", "SCANS": "22757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9100000000-810d79fd3be7acd00b4e"}, "peaks": [[55.019402, 589.0], [57.035702, 267.0], [59.013401, 678.0], [68.996201, 513.0], [71.013496, 149.0], [80.9645, 159.0], [85.030502, 163.0], [87.010002, 905.0], [89.0243, 999.0], [165.071396, 680.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 350.1009 Da; putative annotation: N/A; putative formula: C18H22O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_2RF14647_NEG:scan:1039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344297", "EXTRACTSCAN": "22758", "SCANS": "22758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-7932000000-432fffb220fcd1782f37"}, "peaks": [[55.498199, 92.0], [58.522099, 94.0], [59.012402, 425.0], [67.783798, 602.0], [69.707001, 103.0], [71.012497, 204.0], [89.022903, 306.0], [101.022903, 164.0], [103.038696, 453.0], [106.0662, 102.0], [112.9842, 100.0], [119.0336, 125.0], [143.857101, 88.0], [163.060196, 999.0], [173.0439, 169.0], [207.065994, 939.0], [337.093201, 138.0], [363.920898, 98.0], [371.134888, 101.0], [383.772491, 91.0], [389.065796, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,6E,10E)-12-((2,3-Di-O-acetyl-6-deoxyhexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->3)-6-O-acetylhexopyranosyl)oxy)-2,6,10-trimethyldodeca-2,6,10-trien-1-yl 2,3-di-O-acetyl-6-deoxyhexopyranosyl-(1->4)-6-deoxyhexopyranosyl-(1->3)-6-O-acetylhexopyranoside (delta mass: 46.011 Da; putative annotation: N/A; putative formula: H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1443.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C7_GC7_01_3117:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344298", "EXTRACTSCAN": "22759", "SCANS": "22759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r2-1955010011-1296cb48623f0a1c05c8"}, "peaks": [[85.029701, 225.0], [87.009399, 198.0], [101.025597, 450.0], [113.024399, 711.0], [125.0243, 379.0], [127.040604, 848.0], [143.033096, 415.0], [145.048401, 202.0], [161.044098, 272.0], [163.060806, 999.0], [205.072998, 648.0], [229.074203, 164.0], [231.087006, 162.0], [247.085205, 451.0], [331.103394, 145.0], [527.289673, 321.0], [545.292786, 236.0], [561.299805, 173.0], [689.342896, 247.0], [707.357117, 329.0], [817.380188, 155.0], [835.399414, 485.0], [853.404114, 338.0], [963.444397, 369.0], [981.457092, 390.0], [999.46521, 151.0], [1023.460815, 208.0], [1065.479736, 431.0], [1083.48584, 160.0], [1107.488647, 247.0], [1125.510986, 178.0], [1151.493286, 167.0], [1152.521973, 167.0], [1167.500122, 242.0], [1175.51355, 159.0], [1193.526123, 213.0], [1211.531372, 229.0], [1235.527832, 229.0], [1253.536987, 443.0], [1254.546631, 234.0], [1271.557861, 162.0], [1295.559448, 467.0], [1296.562988, 178.0], [1313.576172, 325.0], [1337.564941, 368.0], [1338.576782, 310.0], [1355.580322, 556.0], [1356.599609, 207.0], [1397.594116, 910.0], [1398.598389, 405.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 60.0289 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344299", "EXTRACTSCAN": "22760", "SCANS": "22760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9720000000-bdcb2513719b531bdf9f"}, "peaks": [[57.0336, 318.0], [58.952301, 135.0], [59.012901, 461.0], [63.146999, 130.0], [69.033501, 158.0], [71.013, 394.0], [72.992203, 539.0], [73.028603, 510.0], [75.007896, 507.0], [79.6586, 130.0], [81.033501, 132.0], [83.049202, 131.0], [85.028503, 383.0], [87.007896, 548.0], [87.043999, 273.0], [95.0495, 256.0], [97.028603, 374.0], [99.007896, 193.0], [99.044098, 187.0], [101.023598, 177.0], [103.002899, 157.0], [105.018501, 303.0], [107.049301, 170.0], [109.065498, 210.0], [113.023697, 167.0], [113.059799, 157.0], [113.711601, 128.0], [115.039001, 132.0], [123.044403, 265.0], [123.080704, 163.0], [125.0233, 217.0], [125.059998, 198.0], [127.039101, 200.0], [137.060501, 271.0], [139.0392, 125.0], [139.075394, 220.0], [149.061295, 156.0], [151.076096, 224.0], [155.034393, 149.0], [157.0495, 149.0], [165.054901, 127.0], [168.960495, 144.0], [191.072205, 202.0], [193.087906, 171.0], [218.991592, 999.0], [221.080994, 170.0], [285.293915, 154.0], [303.150696, 202.0], [381.158386, 197.0], [417.169586, 512.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Phe (delta mass: 13.7453 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:2115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344300", "EXTRACTSCAN": "22761", "SCANS": "22761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930000000-393ec86d010eeb8de463"}, "peaks": [[59.659801, 16.0], [72.009102, 29.0], [80.965302, 26.0], [84.045403, 18.0], [87.9254, 54.0], [99.056503, 29.0], [99.925797, 34.0], [102.923401, 76.0], [103.920403, 114.0], [104.928101, 11.0], [109.040802, 113.0], [112.040497, 20.0], [123.946701, 73.0], [127.051498, 999.0], [147.045502, 262.0], [162.056305, 11.0], [164.072006, 889.0], [167.099899, 11.0], [174.092606, 26.0], [192.863998, 15.0], [194.8797, 39.0], [206.843201, 27.0], [210.874405, 14.0], [214.087601, 17.0], [216.223099, 49.0], [222.874496, 39.0], [225.266098, 11.0], [231.114197, 55.0], [261.170685, 36.0], [275.103912, 793.0], [275.342896, 13.0], [307.080811, 16.0], [307.107208, 19.0], [307.129913, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 670.7454 Da; putative annotation: N/A; putative formula: C47H94N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.768000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:4127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344301", "EXTRACTSCAN": "22762", "SCANS": "22762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-2398012000-2a8e845fe40660bb5ba8"}, "peaks": [[78.958397, 365.0], [96.968597, 129.0], [152.995102, 512.0], [168.042999, 295.0], [223.001404, 286.0], [241.0112, 999.0], [259.023895, 94.0], [283.240692, 123.0], [283.2677, 111.0], [297.037689, 209.0], [299.049805, 85.0], [303.232513, 932.0], [305.057098, 204.0], [327.232513, 612.0], [439.969604, 88.0], [487.182404, 103.0], [558.319885, 108.0], [574.597229, 106.0], [625.27948, 155.0], [631.47998, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 72.03 Da; putative annotation: N/A; putative formula: C2H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344302", "EXTRACTSCAN": "22763", "SCANS": "22763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1910000000-50619d230acac2882ace"}, "peaks": [[59.012901, 109.0], [64.996399, 48.0], [68.2743, 44.0], [80.8283, 53.0], [91.153503, 56.0], [119.314003, 58.0], [129.018494, 49.0], [129.054993, 347.0], [134.036606, 71.0], [141.539902, 47.0], [149.059998, 185.0], [149.189301, 48.0], [168.080597, 53.0], [175.039597, 79.0], [177.092804, 51.0], [178.026703, 192.0], [185.774399, 50.0], [193.050095, 999.0], [203.563202, 48.0], [221.083206, 55.0], [265.073395, 165.0], [265.153015, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 630.3463 Da; putative annotation: N/A; putative formula: C28H54O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1295.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_GG7_01_8343:scan:367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344303", "EXTRACTSCAN": "22764", "SCANS": "22764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f81-0955824003-277d7c73c42edf686dca"}, "peaks": [[89.025902, 150.0], [101.026604, 88.0], [113.025002, 114.0], [119.038498, 37.0], [125.021698, 86.0], [131.036606, 136.0], [143.037201, 72.0], [149.051407, 50.0], [161.044907, 165.0], [167.032394, 64.0], [179.055801, 283.0], [181.042297, 35.0], [203.058395, 50.0], [221.067001, 479.0], [222.062103, 50.0], [248.990997, 28.0], [263.076294, 193.0], [264.079987, 31.0], [275.078888, 29.0], [278.069611, 32.0], [323.100494, 72.0], [341.109589, 70.0], [365.111694, 32.0], [383.120087, 633.0], [384.118195, 103.0], [423.316711, 29.0], [439.31839, 30.0], [467.142487, 125.0], [485.156006, 157.0], [485.326599, 999.0], [486.335785, 119.0], [527.169922, 70.0], [527.334412, 43.0], [545.166321, 39.0], [569.359619, 106.0], [570.339722, 67.0], [571.329529, 34.0], [591.331421, 37.0], [629.271484, 36.0], [647.200989, 559.0], [647.377075, 155.0], [648.204529, 71.0], [648.384399, 34.0], [935.467896, 35.0], [953.474182, 394.0], [954.48938, 165.0], [955.476074, 30.0], [1131.498413, 48.0], [1133.541992, 302.0], [1134.533081, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 9.0116 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_icMERS_36HRS_2_Lipid_032_NEG_23Nov16_Precious_HSS-T3_A924:scan:42", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344304", "EXTRACTSCAN": "22765", "SCANS": "22765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0900000000-48448db6fd4718c20a93"}, "peaks": [[74.155403, 17.0], [82.259697, 30.0], [91.062698, 19.0], [92.0653, 14.0], [93.110199, 41.0], [95.155602, 76.0], [96.392998, 13.0], [97.145203, 23.0], [99.175697, 32.0], [108.171997, 30.0], [119.666603, 73.0], [123.113403, 31.0], [124.1847, 61.0], [125.187599, 54.0], [132.080994, 55.0], [133.155197, 68.0], [134.145096, 73.0], [136.092499, 31.0], [137.184906, 21.0], [138.214905, 18.0], [139.196396, 77.0], [143.060104, 33.0], [145.172302, 25.0], [149.986496, 41.0], [152.167297, 42.0], [155.547195, 15.0], [158.943802, 165.0], [160.102097, 68.0], [161.227997, 257.0], [162.672607, 43.0], [166.118896, 98.0], [167.005295, 31.0], [168.178406, 26.0], [172.421402, 31.0], [174.093994, 39.0], [175.040802, 240.0], [176.241592, 59.0], [177.130203, 204.0], [178.076401, 127.0], [183.110107, 20.0], [189.173203, 106.0], [191.176605, 48.0], [192.106705, 999.0], [192.984695, 13.0], [199.226303, 15.0], [201.096405, 189.0], [201.898895, 17.0], [208.149994, 14.0], [209.314194, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 210.074 Da; putative annotation: N/A; putative formula: C7H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_R2_01:scan:2642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344305", "EXTRACTSCAN": "22766", "SCANS": "22766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1903000000-710d514164f908e9f1ad"}, "peaks": [[59.012501, 226.0], [69.032402, 18.0], [91.929901, 22.0], [101.0233, 24.0], [116.0494, 98.0], [118.086304, 11.0], [126.727699, 10.0], [131.033798, 16.0], [142.065399, 27.0], [144.080597, 30.0], [148.672806, 11.0], [149.936005, 28.0], [163.060104, 52.0], [188.070999, 999.0], [188.096207, 14.0], [193.926102, 32.0], [261.914093, 16.0], [329.9021, 14.0], [348.067993, 11.0], [352.140198, 534.0], [371.11319, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 846.2466 Da; putative annotation: N/A; putative formula: C54H38O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B2:scan:332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344306", "EXTRACTSCAN": "22767", "SCANS": "22767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9800000000-ef1c7c88c4748a6a9a49"}, "peaks": [[59.013901, 113.0], [71.014099, 165.0], [87.008904, 73.0], [89.024696, 229.0], [96.960403, 999.0], [101.025002, 111.0], [113.024696, 548.0], [119.035896, 104.0], [161.046097, 282.0], [167.901794, 59.0], [179.056702, 311.0], [216.914093, 63.0], [234.539398, 64.0], [323.10199, 74.0], [448.727814, 54.0], [464.989014, 55.0], [591.596008, 61.0], [677.24707, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 116.0027 Da; putative annotation: N/A; putative formula: C4H5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_2:scan:342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344307", "EXTRACTSCAN": "22768", "SCANS": "22768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9500000000-ec1b44cf9a5834dfc688"}, "peaks": [[51.696301, 47.0], [59.009998, 489.0], [60.229198, 51.0], [63.777699, 50.0], [64.413002, 52.0], [67.622704, 59.0], [68.805702, 51.0], [70.368401, 49.0], [71.009598, 735.0], [72.9888, 421.0], [73.025101, 87.0], [75.004303, 367.0], [82.508003, 63.0], [83.008904, 83.0], [87.003998, 308.0], [89.030899, 76.0], [96.987801, 67.0], [99.003403, 334.0], [101.919601, 134.0], [109.809998, 62.0], [111.002701, 56.0], [114.997902, 999.0], [117.013603, 87.0], [126.997902, 81.0], [138.785797, 70.0], [142.991302, 90.0], [145.006897, 100.0], [154.992401, 74.0], [160.947403, 57.0], [175.018204, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 677.6384 Da; putative annotation: N/A; putative formula: C34H75N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.701000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_16:scan:19574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344308", "EXTRACTSCAN": "22769", "SCANS": "22769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000000090-6e6fa218b48d1712178d"}, "peaks": [[676.634094, 473.0], [825.685608, 550.0], [836.545593, 538.0], [837.676392, 999.0], [837.690186, 491.0], [837.690186, 591.0], [837.694824, 964.0], [837.703979, 59.0], [838.656189, 59.0], [839.691711, 396.0], [842.216614, 148.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 248.0448 Da; putative annotation: N/A; putative formula: C12H4N6O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344309", "EXTRACTSCAN": "22770", "SCANS": "22770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9710000000-4f2436474e7e0582bfc7"}, "peaks": [[57.033501, 396.0], [59.012798, 640.0], [71.012802, 588.0], [72.992104, 829.0], [73.028503, 482.0], [75.007797, 219.0], [78.958, 626.0], [80.964302, 680.0], [83.012802, 267.0], [83.049301, 241.0], [85.028397, 442.0], [86.023804, 261.0], [87.007797, 807.0], [89.023499, 494.0], [95.012703, 242.0], [96.959099, 616.0], [96.968498, 296.0], [99.007698, 335.0], [99.043999, 252.0], [100.039497, 279.0], [101.023499, 682.0], [109.064697, 274.0], [110.023697, 256.0], [111.007797, 274.0], [112.039497, 392.0], [113.023697, 999.0], [116.927498, 362.0], [121.065102, 288.0], [124.039597, 354.0], [125.023499, 222.0], [126.055298, 227.0], [129.018402, 475.0], [133.065308, 241.0], [137.059906, 328.0], [143.034195, 349.0], [149.059799, 246.0], [150.055206, 271.0], [151.039001, 250.0], [173.096497, 330.0], [175.076096, 338.0], [189.091507, 246.0], [203.071793, 276.0], [204.102798, 300.0], [210.158295, 257.0], [215.107803, 221.0], [217.123306, 248.0], [221.081299, 226.0], [305.102692, 282.0], [349.093292, 243.0], [367.103912, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 200.1415 Da; putative annotation: N/A; putative formula: C11H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B12_Apple_Apple2:scan:676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344310", "EXTRACTSCAN": "22771", "SCANS": "22771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9203000000-e8e25b67032bc5ec2c13"}, "peaks": [[57.033699, 182.0], [59.013, 871.0], [71.013397, 910.0], [71.049698, 199.0], [71.238701, 151.0], [72.992897, 267.0], [73.028999, 736.0], [75.008202, 301.0], [79.957298, 196.0], [80.964996, 708.0], [82.8013, 144.0], [83.049896, 255.0], [85.029404, 607.0], [87.008797, 574.0], [87.044998, 294.0], [89.023903, 358.0], [97.065498, 187.0], [99.009003, 183.0], [99.044502, 646.0], [101.025002, 203.0], [103.039803, 247.0], [113.0243, 234.0], [113.060799, 194.0], [117.019402, 298.0], [125.061096, 208.0], [136.333496, 184.0], [159.101898, 195.0], [194.374298, 184.0], [199.133102, 226.0], [201.391098, 169.0], [232.762604, 161.0], [257.535095, 161.0], [262.183411, 179.0], [303.180603, 801.0], [349.143799, 965.0], [349.187103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 194.0634 Da; putative annotation: N/A; putative formula: C8H10N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-6-439-3-S_IR02__107:scan:2811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344311", "EXTRACTSCAN": "22772", "SCANS": "22772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900040000-1a503d55ce5f9ab1cfaa"}, "peaks": [[59.012299, 12.0], [71.012398, 43.0], [75.007301, 17.0], [85.028099, 29.0], [89.023003, 19.0], [101.022903, 57.0], [113.023003, 23.0], [117.033096, 25.0], [119.0336, 14.0], [132.020401, 12.0], [134.035995, 309.0], [149.059692, 38.0], [160.015396, 228.0], [161.044693, 24.0], [175.039093, 729.0], [178.0271, 11.0], [193.049805, 532.0], [223.081802, 33.0], [381.118805, 14.0], [385.136505, 14.0], [399.129791, 60.0], [561.182922, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 361.9646 Da; putative annotation: N/A; putative formula: C11H6N8O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:4300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344312", "EXTRACTSCAN": "22773", "SCANS": "22773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-6913000000-223945cd203415081790"}, "peaks": [[59.012501, 409.0], [71.012398, 451.0], [72.991501, 278.0], [75.007103, 302.0], [79.955902, 491.0], [85.028, 647.0], [87.007301, 302.0], [89.023003, 138.0], [91.793198, 107.0], [93.033203, 174.0], [95.012398, 182.0], [96.958603, 258.0], [99.007202, 254.0], [103.001999, 122.0], [107.048798, 182.0], [113.022903, 999.0], [114.036797, 126.0], [117.017899, 143.0], [118.964897, 202.0], [125.023201, 152.0], [133.028198, 176.0], [137.023102, 842.0], [146.960007, 370.0], [151.038895, 257.0], [158.950104, 141.0], [158.977493, 112.0], [163.001801, 135.0], [163.039001, 201.0], [164.010605, 243.0], [164.925903, 171.0], [165.017502, 133.0], [174.954895, 600.0], [175.023605, 224.0], [187.006195, 161.0], [191.055206, 132.0], [208.975693, 496.0], [216.981003, 176.0], [236.971893, 139.0], [238.962906, 232.0], [300.93399, 361.0], [303.087006, 458.0], [315.088104, 182.0], [325.070007, 113.0], [329.101807, 115.0], [363.047791, 213.0], [383.043915, 739.0], [405.026886, 130.0], [431.135895, 120.0], [466.996094, 150.0], [493.106903, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 481.9013 Da; putative annotation: N/A; putative formula: C18H6N6O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344313", "EXTRACTSCAN": "22774", "SCANS": "22774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9510001000-4759e5bffe1b52d49fef"}, "peaks": [[71.012497, 233.0], [72.991699, 66.0], [73.028, 63.0], [78.957603, 383.0], [79.955803, 67.0], [83.012398, 138.0], [85.028099, 156.0], [87.007301, 998.0], [88.038902, 80.0], [89.023003, 219.0], [92.926598, 271.0], [94.923599, 165.0], [96.958702, 999.0], [96.968102, 628.0], [98.059601, 94.0], [100.038902, 137.0], [101.023003, 219.0], [109.028198, 55.0], [112.038902, 58.0], [113.023003, 346.0], [115.002403, 77.0], [119.0336, 129.0], [119.945503, 67.0], [124.005997, 332.0], [124.990196, 171.0], [126.054703, 157.0], [130.049698, 77.0], [138.054993, 60.0], [138.969498, 72.0], [142.049805, 140.0], [154.050995, 54.0], [154.927505, 95.0], [155.045105, 72.0], [161.044693, 67.0], [168.065201, 55.0], [170.0448, 120.0], [179.055893, 115.0], [193.035904, 96.0], [199.037094, 91.0], [221.066605, 83.0], [243.017303, 66.0], [290.088501, 404.0], [291.093689, 56.0], [300.039093, 131.0], [308.098694, 58.0], [383.119385, 82.0], [632.203918, 418.0], [633.20752, 104.0], [673.23053, 162.0], [674.23053, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 191.9388 Da; putative annotation: N/A; putative formula: O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:3812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344314", "EXTRACTSCAN": "22775", "SCANS": "22775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rb-8900000000-35c38edb79f344f1e2c2"}, "peaks": [[55.017502, 40.0], [57.033199, 122.0], [59.012501, 547.0], [71.012398, 465.0], [72.991699, 163.0], [73.028, 154.0], [75.007301, 564.0], [79.955803, 70.0], [85.028, 951.0], [85.033203, 39.0], [86.031303, 37.0], [87.007202, 227.0], [89.022797, 169.0], [95.012199, 164.0], [99.007202, 261.0], [101.022697, 42.0], [103.002296, 81.0], [109.039398, 40.0], [113.022903, 999.0], [114.026398, 55.0], [115.002197, 76.0], [117.017899, 165.0], [124.005997, 42.0], [125.059402, 55.0], [127.049797, 164.0], [128.033905, 78.0], [129.018097, 59.0], [130.085693, 109.0], [131.033905, 37.0], [135.043701, 73.0], [136.051605, 47.0], [138.054703, 154.0], [145.060501, 589.0], [146.062393, 54.0], [148.0755, 296.0], [157.013107, 51.0], [165.041306, 38.0], [175.023895, 85.0], [176.011002, 57.0], [180.065796, 64.0], [181.086304, 56.0], [189.025299, 88.0], [192.005096, 40.0], [192.065506, 266.0], [195.065399, 181.0], [206.128494, 52.0], [263.103912, 57.0], [290.141205, 42.0], [307.067291, 284.0], [327.074188, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 541.8321 Da; putative annotation: N/A; putative formula: C10H6O16S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.878000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep1:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344315", "EXTRACTSCAN": "22776", "SCANS": "22776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4928010000-e38870e9fa34fc8b30bc"}, "peaks": [[52.1329, 123.0], [53.443802, 152.0], [62.901402, 131.0], [65.262398, 138.0], [69.191704, 121.0], [71.013199, 171.0], [73.180702, 122.0], [89.023399, 280.0], [101.023697, 332.0], [111.330597, 143.0], [113.023804, 152.0], [117.9571, 139.0], [143.034302, 159.0], [155.355392, 148.0], [161.044998, 789.0], [169.286697, 138.0], [179.055206, 510.0], [180.499207, 143.0], [204.169693, 133.0], [221.066101, 463.0], [265.686005, 145.0], [303.350891, 354.0], [303.373596, 999.0], [317.054199, 825.0], [383.121185, 400.0], [422.123413, 139.0], [545.175171, 388.0], [703.197327, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 494.1725 Da; putative annotation: N/A; putative formula: C23H30N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C10_Hand_swab_Mango_170406184650:scan:1404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344316", "EXTRACTSCAN": "22777", "SCANS": "22777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8911000000-ed5391fe09052710bcf1"}, "peaks": [[59.013199, 470.0], [68.994904, 33.0], [71.0131, 371.0], [72.992401, 14.0], [73.029198, 112.0], [83.050102, 46.0], [85.028801, 67.0], [89.0242, 999.0], [89.0289, 14.0], [99.0084, 260.0], [101.024399, 456.0], [112.986, 62.0], [113.024597, 168.0], [115.039902, 11.0], [119.034798, 39.0], [125.0242, 36.0], [131.035004, 318.0], [143.034897, 56.0], [149.044693, 970.0], [161.024994, 32.0], [161.045502, 59.0], [189.092194, 43.0], [191.055603, 237.0], [213.092804, 38.0], [219.029495, 11.0], [221.067993, 48.0], [233.066605, 11.0], [251.077698, 80.0], [255.029404, 23.0], [271.027313, 28.0], [293.089905, 70.0], [295.132294, 55.0], [300.026093, 91.0], [301.034607, 33.0], [311.098511, 99.0], [325.10849, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 186.105 Da; putative annotation: N/A; putative formula: C6H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ113_neg_1:scan:1375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344317", "EXTRACTSCAN": "22778", "SCANS": "22778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9720120000-9fad53e852bcc3e91197"}, "peaks": [[53.039902, 190.0], [55.3437, 182.0], [57.033401, 313.0], [58.5471, 181.0], [59.012798, 533.0], [69.033401, 227.0], [71.012901, 263.0], [72.991997, 641.0], [73.028503, 432.0], [81.5327, 169.0], [83.049103, 305.0], [85.028603, 367.0], [87.007797, 493.0], [96.959297, 418.0], [99.008499, 179.0], [99.044601, 183.0], [101.023598, 269.0], [109.028397, 256.0], [109.065002, 196.0], [111.0439, 365.0], [113.023697, 381.0], [115.0392, 379.0], [121.064796, 270.0], [123.0802, 282.0], [133.064606, 237.0], [137.060303, 376.0], [139.038498, 186.0], [147.080597, 248.0], [149.059402, 243.0], [163.112396, 194.0], [167.069901, 191.0], [174.087799, 189.0], [179.857697, 182.0], [203.1073, 202.0], [225.183304, 340.0], [225.205505, 338.0], [241.235901, 196.0], [253.550507, 197.0], [285.148102, 186.0], [299.167999, 195.0], [433.613586, 193.0], [471.820892, 186.0], [493.166809, 210.0], [511.187988, 264.0], [555.18158, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 558.2916 Da; putative annotation: N/A; putative formula: C34H42N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:7272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344318", "EXTRACTSCAN": "22779", "SCANS": "22779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0020055900-9ccab3cf3667ae6bf6b5"}, "peaks": [[128.039093, 40.0], [227.140106, 282.0], [228.140701, 74.0], [236.119705, 14.0], [257.091888, 71.0], [258.095398, 57.0], [341.162506, 16.0], [574.264099, 149.0], [574.278687, 128.0], [574.308411, 21.0], [575.27887, 278.0], [575.301514, 586.0], [587.286194, 43.0], [616.29657, 22.0], [617.302612, 66.0], [629.302185, 224.0], [646.296875, 45.0], [647.317871, 793.0], [647.348572, 45.0], [677.311279, 70.0], [719.336426, 72.0], [737.228088, 97.0], [737.25708, 145.0], [737.301575, 73.0], [737.343018, 999.0], [737.366516, 495.0], [737.411987, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 42.0517 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P83:scan:5515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344319", "EXTRACTSCAN": "22780", "SCANS": "22780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2419000000-5a59b221d8793065008c"}, "peaks": [[99.926102, 228.0], [99.926102, 327.0], [99.927696, 236.0], [99.927696, 385.0], [99.927696, 451.0], [100.934097, 254.0], [100.934097, 429.0], [116.927299, 418.0], [116.927299, 999.0], [116.929001, 385.0], [117.932899, 403.0], [155.110596, 41.0], [197.992996, 248.0], [207.138199, 418.0], [211.614807, 41.0], [257.996399, 41.0], [265.145691, 332.0], [311.146912, 248.0], [317.796997, 223.0], [318.468689, 99.0], [319.098511, 256.0], [322.091614, 162.0], [335.154297, 474.0], [335.157196, 385.0], [335.168793, 216.0], [335.168793, 254.0], [336.167389, 358.0], [343.137085, 418.0], [379.129486, 254.0], [379.15741, 340.0], [379.15741, 385.0], [379.15741, 406.0], [379.15741, 431.0], [379.1698, 208.0], [379.175995, 104.0], [379.197601, 241.0], [379.200714, 91.0], [379.206909, 86.0], [379.216187, 188.0], [379.42041, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 106.0785 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_112:scan:2053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344320", "EXTRACTSCAN": "22781", "SCANS": "22781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4910000000-09ea860810082c6fb68f"}, "peaks": [[57.0336, 649.0], [59.012798, 499.0], [71.013, 137.0], [71.049599, 145.0], [72.992203, 279.0], [73.028397, 277.0], [81.033997, 170.0], [83.050102, 323.0], [87.008598, 193.0], [95.047997, 212.0], [97.028702, 228.0], [97.064796, 217.0], [109.0644, 359.0], [109.082603, 136.0], [111.043503, 298.0], [113.022003, 164.0], [121.064796, 334.0], [123.079903, 315.0], [125.058296, 174.0], [133.064896, 159.0], [137.059296, 184.0], [137.095093, 258.0], [139.074097, 152.0], [147.080505, 494.0], [147.117599, 195.0], [149.060104, 190.0], [149.095901, 366.0], [151.0746, 213.0], [163.111694, 244.0], [165.091293, 439.0], [165.123993, 211.0], [173.095993, 162.0], [191.071594, 196.0], [191.1064, 999.0], [191.141907, 192.0], [209.117493, 492.0], [235.135498, 218.0], [253.101898, 184.0], [253.150696, 167.0], [289.049988, 146.0], [297.098389, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 117.9885 Da; putative annotation: N/A; putative formula: C7H2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_77:scan:43342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344321", "EXTRACTSCAN": "22782", "SCANS": "22782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0009000000-7443e9d7d5d00dd2fb72"}, "peaks": [[117.693001, 67.0], [188.978302, 536.0], [283.078003, 409.0], [343.111694, 999.0], [345.118805, 798.0], [370.106689, 778.0], [372.105286, 865.0], [372.111389, 738.0], [387.111786, 597.0], [388.097107, 925.0], [388.103394, 778.0], [417.3815, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 212.1056 Da; putative annotation: N/A; putative formula: C12H20O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344322", "EXTRACTSCAN": "22783", "SCANS": "22783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005l-7916020000-8dd754bb6ae920685ea5"}, "peaks": [[54.341099, 165.0], [59.180801, 151.0], [71.012497, 258.0], [81.588799, 168.0], [85.028198, 329.0], [87.9618, 197.0], [89.022903, 377.0], [91.286301, 193.0], [97.154602, 172.0], [97.460197, 170.0], [101.023102, 579.0], [139.110703, 165.0], [163.060593, 208.0], [179.056396, 231.0], [181.070694, 254.0], [183.1017, 893.0], [197.118301, 309.0], [225.112503, 310.0], [325.114014, 999.0], [343.125092, 676.0], [348.928314, 166.0], [378.016815, 186.0], [509.224213, 541.0], [511.00769, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332551 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 23.0142 Da; putative annotation: N/A; putative formula: C2HNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-15V:scan:4756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344323", "EXTRACTSCAN": "22784", "SCANS": "22784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-88ab6b9f0ab1e294b44f"}, "peaks": [[58.0322, 36.0], [91.057404, 45.0], [147.0457, 358.0], [148.072098, 86.0], [161.097198, 48.0], [162.057205, 144.0], [163.086502, 122.0], [164.072098, 999.0], [187.108505, 52.0], [189.070694, 26.0], [190.074997, 26.0], [205.0616, 40.0], [205.072006, 27.0], [205.097702, 235.0], [205.118393, 54.0], [205.123703, 40.0], [205.164307, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 190.0334 Da; putative annotation: N/A; putative formula: C14H7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC6_neg:scan:2462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344324", "EXTRACTSCAN": "22785", "SCANS": "22785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0191000000-a95a814174cc2ac7f170"}, "peaks": [[93.033501, 17.0], [109.0289, 13.0], [122.037003, 26.0], [123.044098, 40.0], [135.046005, 21.0], [137.025696, 12.0], [149.024307, 27.0], [150.031494, 43.0], [151.039398, 35.0], [161.026505, 11.0], [163.0401, 15.0], [165.055298, 17.0], [173.045807, 37.0], [179.033707, 13.0], [206.021896, 165.0], [207.0298, 309.0], [208.030899, 34.0], [218.023407, 19.0], [219.028702, 53.0], [220.061798, 22.0], [235.024902, 97.0], [236.028305, 11.0], [247.024704, 168.0], [248.028, 23.0], [249.0401, 19.0], [265.035187, 999.0], [266.038605, 121.0], [267.041412, 16.0], [277.035187, 56.0], [279.05191, 33.0], [295.046204, 96.0], [296.048798, 15.0], [301.033905, 17.0], [319.047089, 38.0], [337.056793, 67.0], [338.060608, 15.0], [355.067291, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 478.1701 Da; putative annotation: N/A; putative formula: C14H34N6O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301347_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_1_Neg:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344325", "EXTRACTSCAN": "22786", "SCANS": "22786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ci-9320000000-130c5815f4ba5c1adb1f"}, "peaks": [[53.047298, 187.0], [59.012901, 382.0], [61.180401, 183.0], [61.184101, 181.0], [61.4632, 189.0], [63.4814, 188.0], [71.013, 323.0], [72.413902, 206.0], [72.992302, 243.0], [73.028198, 223.0], [78.917801, 732.0], [80.915802, 860.0], [85.028702, 517.0], [87.007896, 867.0], [101.023102, 326.0], [110.023598, 196.0], [111.044403, 231.0], [113.023499, 825.0], [127.039703, 228.0], [175.024002, 336.0], [219.755707, 999.0], [231.975098, 195.0], [239.981995, 195.0], [303.165192, 327.0], [341.128906, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 178.0999 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_079:scan:3130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344326", "EXTRACTSCAN": "22787", "SCANS": "22787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9730000000-2e5543c5365f36e34cc0"}, "peaks": [[57.034302, 727.0], [59.013699, 999.0], [71.014, 168.0], [71.050102, 324.0], [72.992897, 607.0], [73.029297, 648.0], [79.956703, 170.0], [80.9646, 184.0], [83.050102, 261.0], [85.0289, 285.0], [87.008698, 632.0], [87.044998, 363.0], [95.050301, 261.0], [97.029297, 166.0], [97.065804, 303.0], [99.044899, 295.0], [101.0242, 158.0], [109.065102, 200.0], [111.045502, 252.0], [111.081497, 163.0], [113.024696, 230.0], [113.0606, 257.0], [123.044701, 162.0], [123.081398, 269.0], [125.024498, 172.0], [125.060997, 256.0], [127.040199, 188.0], [127.0765, 182.0], [135.0811, 237.0], [137.0616, 164.0], [137.097198, 261.0], [139.076706, 164.0], [149.098404, 203.0], [151.074997, 189.0], [163.115005, 224.0], [165.093506, 163.0], [175.113297, 157.0], [177.093903, 221.0], [177.127502, 202.0], [189.130096, 181.0], [191.108704, 181.0], [191.145096, 484.0], [205.123505, 175.0], [205.160904, 597.0], [217.125107, 189.0], [223.171295, 398.0], [231.140594, 212.0], [249.150894, 351.0], [267.161713, 387.0], [311.180511, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONIC ACID (delta mass: 212.0838 Da; putative annotation: N/A; putative formula: C14H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344327", "EXTRACTSCAN": "22788", "SCANS": "22788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-3910100000-e58581235811fe39797c"}, "peaks": [[57.034, 33.0], [59.013599, 119.0], [67.264702, 33.0], [69.175903, 32.0], [71.013702, 47.0], [72.992798, 96.0], [73.791603, 35.0], [75.008698, 187.0], [78.5336, 45.0], [85.029404, 595.0], [87.0084, 49.0], [89.0243, 182.0], [92.0616, 70.0], [94.260002, 32.0], [97.029297, 114.0], [99.0084, 67.0], [101.488899, 35.0], [103.003403, 89.0], [106.168098, 38.0], [113.0243, 323.0], [113.801201, 42.0], [117.018997, 36.0], [129.019302, 203.0], [131.035294, 48.0], [131.163696, 37.0], [141.071396, 60.0], [157.065506, 40.0], [158.037292, 999.0], [169.065506, 275.0], [170.074203, 175.0], [173.060806, 360.0], [175.024704, 104.0], [175.075806, 256.0], [177.040497, 378.0], [184.052994, 105.0], [185.096802, 281.0], [193.0354, 396.0], [195.0513, 511.0], [199.076904, 89.0], [202.063995, 228.0], [229.087906, 197.0], [231.103104, 72.0], [276.917603, 38.0], [281.140411, 43.0], [356.938995, 42.0], [407.126587, 92.0], [407.174591, 64.0], [407.279907, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 270.1257 Da; putative annotation: N/A; putative formula: C17H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344328", "EXTRACTSCAN": "22789", "SCANS": "22789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9852200000-6ecac938e1715f235dc8"}, "peaks": [[57.0336, 358.0], [59.013, 624.0], [71.012901, 295.0], [72.992203, 386.0], [73.028603, 612.0], [75.007797, 395.0], [83.012901, 173.0], [85.028603, 312.0], [87.007896, 371.0], [87.044296, 162.0], [97.028397, 292.0], [99.044098, 267.0], [101.023399, 352.0], [109.028702, 253.0], [111.044098, 254.0], [113.023399, 199.0], [115.039299, 219.0], [123.044502, 271.0], [125.023598, 266.0], [135.080902, 172.0], [139.0392, 184.0], [139.0755, 216.0], [149.060806, 156.0], [151.039902, 175.0], [151.075699, 156.0], [153.054901, 162.0], [161.060196, 172.0], [163.075195, 193.0], [165.054901, 167.0], [179.070999, 159.0], [191.070694, 197.0], [199.076996, 155.0], [203.107803, 158.0], [213.091003, 235.0], [219.978607, 793.0], [227.107498, 174.0], [231.103607, 167.0], [241.123993, 189.0], [245.082596, 196.0], [257.120209, 234.0], [269.119385, 216.0], [281.1539, 169.0], [301.145996, 202.0], [303.157104, 205.0], [327.124207, 167.0], [327.161804, 171.0], [387.1492, 169.0], [389.162994, 183.0], [419.174011, 407.0], [465.181885, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 96.0215 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301361_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_3_Neg:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344329", "EXTRACTSCAN": "22790", "SCANS": "22790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9820000000-febf1062123d40852936"}, "peaks": [[57.0336, 295.0], [59.013, 575.0], [71.012802, 541.0], [72.992401, 999.0], [73.028702, 465.0], [75.007797, 373.0], [79.956497, 500.0], [80.964104, 973.0], [83.013, 246.0], [83.049103, 302.0], [85.028603, 714.0], [87.007896, 943.0], [95.0494, 627.0], [96.959, 560.0], [97.028603, 585.0], [97.064796, 289.0], [98.954903, 264.0], [99.007797, 270.0], [99.044197, 360.0], [101.023399, 332.0], [107.049202, 319.0], [109.028397, 349.0], [109.064697, 308.0], [111.007698, 284.0], [111.044098, 473.0], [113.023201, 451.0], [113.059998, 338.0], [115.038902, 394.0], [121.065002, 487.0], [123.043999, 383.0], [125.023804, 477.0], [125.059799, 323.0], [126.904198, 266.0], [127.039101, 375.0], [129.018402, 349.0], [137.060196, 373.0], [139.039703, 720.0], [139.075607, 815.0], [141.054794, 254.0], [153.054901, 256.0], [155.070801, 271.0], [156.995895, 253.0], [165.054794, 381.0], [183.065796, 505.0], [227.055496, 342.0], [245.046005, 294.0], [271.045593, 468.0], [271.083588, 275.0], [289.054413, 848.0], [289.09201, 837.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 72.0204 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:91", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344330", "EXTRACTSCAN": "22791", "SCANS": "22791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9100400000-37dd208760d07239c05b"}, "peaks": [[59.012501, 235.0], [69.082901, 333.0], [69.086899, 72.0], [69.564301, 33.0], [71.012398, 260.0], [75.007401, 162.0], [78.957603, 84.0], [79.955803, 73.0], [80.060997, 40.0], [85.028297, 120.0], [87.007401, 132.0], [87.029198, 37.0], [89.023003, 107.0], [96.778397, 114.0], [96.958801, 685.0], [101.023003, 76.0], [113.022797, 111.0], [125.023201, 51.0], [127.798302, 37.0], [135.029297, 51.0], [158.999893, 37.0], [205.013, 48.0], [331.06601, 59.0], [344.190002, 37.0], [347.091492, 34.0], [383.11969, 93.0], [383.394989, 39.0], [411.09201, 40.0], [423.437897, 43.0], [428.838287, 54.0], [429.123505, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 58.0126 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344331", "EXTRACTSCAN": "22792", "SCANS": "22792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g1-9510010000-8d7055640db8bbaeae1d"}, "peaks": [[53.612701, 251.0], [55.018002, 323.0], [59.012798, 415.0], [65.385803, 238.0], [71.0131, 366.0], [72.992104, 546.0], [73.028702, 999.0], [75.007896, 559.0], [85.028801, 508.0], [87.007698, 524.0], [87.0438, 358.0], [97.028397, 613.0], [99.043701, 317.0], [101.023804, 307.0], [113.023499, 283.0], [113.060204, 444.0], [115.264198, 265.0], [125.023697, 494.0], [127.040001, 372.0], [139.039703, 362.0], [149.060806, 316.0], [153.056107, 297.0], [159.025604, 244.0], [165.054306, 272.0], [167.071106, 353.0], [225.773605, 452.0], [244.546997, 240.0], [395.022888, 361.0], [417.862396, 274.0], [513.219604, 337.0], [545.20813, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 244.1673 Da; putative annotation: N/A; putative formula: C13H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344332", "EXTRACTSCAN": "22793", "SCANS": "22793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2900000000-ca25a60f925bcad3e2d6"}, "peaks": [[50.919899, 44.0], [59.012402, 155.0], [71.012398, 145.0], [72.991501, 57.0], [73.028, 73.0], [75.007202, 45.0], [85.028099, 59.0], [87.007103, 67.0], [89.022903, 178.0], [91.800003, 63.0], [93.032997, 93.0], [101.023003, 166.0], [109.028099, 73.0], [113.023003, 119.0], [119.033798, 61.0], [121.4562, 58.0], [123.0438, 47.0], [125.0233, 112.0], [130.0867, 75.0], [133.028198, 132.0], [135.043594, 474.0], [145.0289, 55.0], [161.0233, 999.0], [163.039398, 105.0], [173.044098, 50.0], [175.038605, 50.0], [179.034302, 333.0], [181.739594, 50.0], [191.055801, 401.0], [205.210907, 46.0], [220.672897, 49.0], [229.767197, 58.0], [243.069397, 54.0], [323.072906, 58.0], [333.22229, 52.0], [408.573486, 51.0], [434.481506, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(5-Methoxy-1H-indol-3-yl)propanoic acid (delta mass: 57.0217 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_16_T10_NEG:scan:3807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344333", "EXTRACTSCAN": "22794", "SCANS": "22794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-2970000000-0d52f10b3bde823c2f60"}, "peaks": [[61.797001, 26.0], [72.007401, 31.0], [72.007896, 73.0], [72.008499, 118.0], [72.009102, 117.0], [72.009697, 72.0], [72.0103, 31.0], [74.022499, 32.0], [74.023102, 87.0], [74.023697, 152.0], [74.0243, 206.0], [74.024902, 169.0], [74.025497, 96.0], [74.0261, 26.0], [85.3843, 27.0], [116.046097, 48.0], [116.047302, 203.0], [116.0485, 491.0], [116.049698, 805.0], [116.050903, 902.0], [116.052002, 624.0], [116.0532, 331.0], [116.054398, 97.0], [116.055603, 24.0], [123.116203, 25.0], [123.1175, 33.0], [123.118797, 30.0], [142.062302, 56.0], [142.063904, 112.0], [142.065506, 172.0], [142.067093, 165.0], [142.068695, 101.0], [142.070297, 42.0], [142.272903, 29.0], [142.274506, 31.0], [142.276093, 24.0], [159.088806, 27.0], [159.090698, 50.0], [159.092606, 62.0], [159.094498, 53.0], [159.096405, 30.0], [203.072098, 38.0], [203.074799, 157.0], [203.077499, 464.0], [203.080307, 792.0], [203.082993, 999.0], [203.0858, 755.0], [203.088501, 433.0], [203.091293, 138.0], [203.093994, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 260.1051 Da; putative annotation: N/A; putative formula: C15H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344334", "EXTRACTSCAN": "22795", "SCANS": "22795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9830200000-66377e6a10b9c1c6b098"}, "peaks": [[57.0336, 325.0], [59.012901, 881.0], [71.012604, 357.0], [72.992302, 807.0], [73.028397, 854.0], [75.007599, 549.0], [83.049103, 265.0], [85.028297, 505.0], [87.007698, 753.0], [87.043999, 250.0], [95.049301, 213.0], [97.028297, 508.0], [99.007401, 266.0], [99.0439, 302.0], [101.023201, 366.0], [107.048897, 212.0], [109.064796, 250.0], [111.0439, 341.0], [113.022797, 258.0], [113.059303, 262.0], [119.049202, 231.0], [121.064796, 220.0], [123.044296, 302.0], [125.023499, 281.0], [127.039001, 229.0], [135.080093, 228.0], [137.059692, 330.0], [139.038696, 324.0], [151.075607, 254.0], [153.054703, 327.0], [163.075806, 314.0], [165.054794, 301.0], [167.070602, 228.0], [169.049301, 245.0], [177.091003, 296.0], [179.070007, 257.0], [189.091507, 226.0], [191.106705, 215.0], [193.086395, 251.0], [201.091995, 225.0], [203.106293, 211.0], [219.102097, 271.0], [219.653503, 687.0], [219.679596, 245.0], [233.1185, 218.0], [275.129089, 248.0], [277.10791, 228.0], [409.150787, 211.0], [441.143494, 999.0], [441.177612, 888.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 150.0682 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A7_571:scan:664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344335", "EXTRACTSCAN": "22796", "SCANS": "22796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07i6-4920000000-462e83fce0c9ada0dfe8"}, "peaks": [[59.013302, 747.0], [62.2556, 114.0], [64.696098, 105.0], [66.947098, 105.0], [71.013298, 279.0], [73.029297, 136.0], [74.851799, 123.0], [79.140404, 117.0], [89.0242, 229.0], [91.888603, 123.0], [101.024597, 214.0], [102.031502, 126.0], [111.045898, 140.0], [119.034897, 166.0], [121.065804, 134.0], [123.045097, 208.0], [125.060898, 149.0], [135.081604, 157.0], [139.076797, 153.0], [147.080902, 131.0], [149.060593, 335.0], [165.092102, 494.0], [167.071701, 410.0], [175.076401, 188.0], [190.051102, 136.0], [193.087402, 999.0], [205.087204, 141.0], [211.097702, 805.0], [223.0979, 305.0], [301.13031, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 77.0907 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:HLB_RH2O_NEG_1:scan:2012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344336", "EXTRACTSCAN": "22797", "SCANS": "22797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2290000000-81aff8394aba41b45621"}, "peaks": [[57.033699, 217.0], [59.012699, 225.0], [59.765999, 141.0], [73.028297, 288.0], [79.956398, 206.0], [80.964401, 185.0], [97.064598, 134.0], [99.043999, 164.0], [101.022697, 129.0], [106.178299, 134.0], [111.080299, 147.0], [121.0644, 182.0], [123.044296, 170.0], [123.0802, 245.0], [151.075195, 134.0], [189.127502, 463.0], [207.103104, 208.0], [207.138794, 734.0], [218.0242, 817.0], [233.117905, 417.0], [233.154999, 250.0], [251.072601, 277.0], [251.128403, 882.0], [251.163406, 171.0], [295.066711, 999.0], [295.119904, 930.0], [295.15271, 661.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 175.0597 Da; putative annotation: N/A; putative formula: C5H9N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:3646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344337", "EXTRACTSCAN": "22798", "SCANS": "22798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-5d06539ba5ed3994fd05"}, "peaks": [[134.037903, 706.0], [135.035004, 367.0], [150.059998, 228.0], [193.051407, 999.0], [194.052094, 616.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 32.0201 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:8809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344338", "EXTRACTSCAN": "22799", "SCANS": "22799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dl-3901000000-786659fa7606523e3b70"}, "peaks": [[52.1665, 78.0], [57.033901, 332.0], [57.3302, 79.0], [59.013199, 613.0], [62.947899, 124.0], [68.613899, 92.0], [71.013397, 165.0], [79.166397, 105.0], [85.029198, 114.0], [89.0242, 158.0], [91.9133, 210.0], [92.226898, 97.0], [95.754799, 88.0], [101.024399, 284.0], [101.060997, 115.0], [101.315002, 102.0], [109.029503, 347.0], [113.024597, 162.0], [119.035004, 190.0], [121.029602, 822.0], [121.587997, 95.0], [135.045303, 281.0], [151.1129, 604.0], [152.2444, 103.0], [161.024307, 580.0], [161.060898, 115.0], [162.027802, 134.0], [174.955994, 174.0], [177.055695, 326.0], [179.071198, 999.0], [189.092194, 240.0], [195.102707, 611.0], [219.066193, 218.0], [219.363205, 143.0], [222.340805, 101.0], [340.548187, 103.0], [341.102814, 967.0], [342.105713, 155.0], [373.129486, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 162.1049 Da; putative annotation: N/A; putative formula: C4H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_109:scan:3280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344339", "EXTRACTSCAN": "22800", "SCANS": "22800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9430000000-9a4345922eab765b08fe"}, "peaks": [[57.033501, 744.0], [59.012699, 999.0], [64.935501, 165.0], [71.049202, 371.0], [72.992401, 255.0], [73.028603, 458.0], [81.851196, 195.0], [83.049599, 328.0], [85.028503, 321.0], [87.007301, 590.0], [87.043999, 290.0], [95.048698, 318.0], [97.064598, 295.0], [111.044296, 261.0], [121.0634, 324.0], [123.079399, 316.0], [125.059898, 255.0], [137.096207, 276.0], [139.074402, 243.0], [161.095703, 213.0], [179.106201, 269.0], [189.126694, 208.0], [189.162598, 246.0], [193.155502, 204.0], [207.135803, 226.0], [207.174805, 278.0], [207.876205, 182.0], [233.153503, 574.0], [251.162704, 633.0], [294.132599, 166.0], [295.145691, 285.0], [339.158997, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 66.0383 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344340", "EXTRACTSCAN": "22801", "SCANS": "22801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m5r-9510000000-6987617c8575bcef9e38"}, "peaks": [[56.125702, 282.0], [57.033501, 379.0], [58.028801, 296.0], [59.012798, 999.0], [61.865898, 233.0], [65.031799, 250.0], [65.801201, 226.0], [67.093803, 238.0], [68.233101, 288.0], [70.893097, 252.0], [71.012901, 426.0], [72.992104, 844.0], [73.028397, 379.0], [74.341698, 293.0], [74.344002, 299.0], [74.405998, 273.0], [74.483299, 293.0], [75.007797, 311.0], [77.642601, 275.0], [78.958199, 311.0], [80.964302, 647.0], [85.028503, 411.0], [87.007698, 718.0], [91.954002, 300.0], [96.959099, 442.0], [97.028503, 301.0], [97.968102, 265.0], [100.039398, 705.0], [101.0233, 462.0], [103.090302, 389.0], [109.028503, 415.0], [112.039597, 348.0], [113.0233, 462.0], [116.927597, 299.0], [124.039398, 402.0], [137.023193, 375.0], [137.059906, 344.0], [138.055206, 513.0], [149.060699, 386.0], [176.070999, 370.0], [177.314102, 282.0], [191.070099, 397.0], [201.092102, 415.0], [202.072296, 286.0], [210.655899, 654.0], [233.036301, 253.0], [262.10849, 289.0], [303.497711, 296.0], [319.130707, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 432.2025 Da; putative annotation: N/A; putative formula: C19H33N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:4325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344341", "EXTRACTSCAN": "22802", "SCANS": "22802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9565301000-1cf7dfb5e1f9f2395822"}, "peaks": [[68.5168, 35.0], [71.012604, 45.0], [78.958, 999.0], [79.956398, 669.0], [80.585403, 38.0], [80.964302, 221.0], [92.653702, 44.0], [96.968399, 95.0], [99.044601, 52.0], [110.983902, 111.0], [122.974899, 102.0], [129.488495, 42.0], [148.991501, 44.0], [151.987198, 64.0], [152.995193, 748.0], [164.984894, 71.0], [171.006104, 52.0], [204.978195, 217.0], [213.017593, 59.0], [219.963196, 144.0], [225.008301, 250.0], [241.002396, 66.0], [267.196411, 407.0], [299.045013, 326.0], [303.153198, 67.0], [315.047485, 119.0], [333.060211, 551.0], [339.037994, 207.0], [347.959198, 44.0], [371.06781, 151.0], [385.084015, 45.0], [389.084106, 101.0], [453.145905, 51.0], [461.109711, 46.0], [479.160309, 679.0], [489.139099, 81.0], [520.19812, 59.0], [561.200684, 81.0], [589.239014, 43.0], [607.243103, 175.0], [614.996216, 45.0], [657.284485, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONATE (delta mass: 286.1208 Da; putative annotation: N/A; putative formula: C17H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344342", "EXTRACTSCAN": "22803", "SCANS": "22803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9621200000-1e46990054f924f1d9bb"}, "peaks": [[57.0336, 201.0], [59.012901, 419.0], [69.0336, 158.0], [71.012802, 205.0], [72.992203, 448.0], [73.028503, 981.0], [75.007797, 342.0], [81.033501, 190.0], [83.012703, 168.0], [83.049202, 189.0], [85.028503, 206.0], [87.007896, 376.0], [87.0439, 165.0], [95.049301, 242.0], [97.028702, 268.0], [99.008003, 237.0], [99.044098, 201.0], [101.0233, 246.0], [107.049004, 189.0], [109.028603, 173.0], [109.064697, 159.0], [111.007797, 164.0], [111.0439, 263.0], [113.023399, 189.0], [115.0392, 168.0], [121.064903, 214.0], [123.044098, 235.0], [125.023598, 201.0], [127.039001, 175.0], [135.044205, 199.0], [137.059799, 174.0], [139.039001, 170.0], [149.059906, 174.0], [163.075897, 160.0], [165.054794, 191.0], [175.075195, 177.0], [189.091202, 174.0], [215.107498, 173.0], [220.106094, 324.0], [227.107407, 162.0], [243.1017, 198.0], [285.112396, 211.0], [285.149811, 183.0], [287.129608, 164.0], [301.144897, 162.0], [329.138397, 183.0], [343.156311, 165.0], [361.167206, 184.0], [449.1409, 236.0], [481.171295, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 350.2462 Da; putative annotation: N/A; putative formula: C22H38O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344343", "EXTRACTSCAN": "22804", "SCANS": "22804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bm-9603000000-34aba6f130781f2d8c7f"}, "peaks": [[57.033501, 146.0], [59.012798, 264.0], [69.0336, 162.0], [71.012703, 276.0], [71.049202, 83.0], [72.991997, 367.0], [73.028297, 187.0], [75.007599, 134.0], [83.048897, 98.0], [85.028397, 365.0], [87.007797, 466.0], [87.043999, 252.0], [95.012703, 131.0], [97.028503, 210.0], [97.064796, 86.0], [99.007698, 966.0], [99.0438, 95.0], [101.023102, 123.0], [109.028603, 60.0], [109.064796, 75.0], [111.007301, 101.0], [111.044098, 85.0], [112.984398, 92.0], [113.0233, 350.0], [113.059502, 67.0], [115.038902, 71.0], [116.010101, 80.0], [117.018303, 106.0], [121.028503, 65.0], [121.064499, 59.0], [123.007896, 89.0], [123.080803, 60.0], [125.022903, 88.0], [125.096298, 58.0], [141.018494, 797.0], [142.021301, 74.0], [153.018005, 68.0], [153.090897, 63.0], [159.029205, 220.0], [163.039597, 89.0], [331.252411, 172.0], [349.238312, 63.0], [367.249298, 999.0], [368.251801, 255.0], [407.246094, 66.0], [409.261688, 71.0], [461.325897, 111.0], [485.280487, 62.0], [509.271301, 64.0], [527.265198, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 158.0484 Da; putative annotation: N/A; putative formula: C2H6N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A15M_Neg_MS2_rep1:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344344", "EXTRACTSCAN": "22805", "SCANS": "22805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6954000000-8ca9cdac9e672a47b72f"}, "peaks": [[59.0117, 69.0], [59.013302, 474.0], [68.135101, 168.0], [68.137199, 101.0], [71.013496, 182.0], [73.029099, 66.0], [80.965103, 121.0], [85.029503, 182.0], [87.008698, 123.0], [89.024498, 327.0], [96.874901, 86.0], [96.959999, 76.0], [101.024597, 235.0], [103.920097, 77.0], [109.029503, 79.0], [110.024803, 63.0], [111.008698, 69.0], [113.024498, 130.0], [113.060898, 435.0], [123.045303, 69.0], [124.040398, 99.0], [127.040199, 65.0], [135.081406, 66.0], [136.076706, 80.0], [138.055801, 98.0], [148.076706, 64.0], [157.050705, 446.0], [159.081406, 73.0], [162.092407, 72.0], [163.061401, 273.0], [177.076904, 126.0], [177.092102, 92.0], [178.087296, 149.0], [178.123795, 69.0], [203.082199, 63.0], [204.102707, 86.0], [221.081894, 114.0], [221.092896, 141.0], [221.129807, 203.0], [222.114105, 124.0], [247.108994, 211.0], [265.071289, 152.0], [265.083405, 100.0], [265.107788, 104.0], [265.119385, 514.0], [291.098389, 80.0], [309.028015, 76.0], [309.059692, 366.0], [309.109406, 999.0], [309.146301, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 326.2903 Da; putative annotation: N/A; putative formula: C15H34N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:5153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344345", "EXTRACTSCAN": "22806", "SCANS": "22806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0036-0900000000-191c94b15b425fde40a9"}, "peaks": [[134.036102, 650.0], [149.059692, 324.0], [160.015701, 136.0], [175.0392, 682.0], [193.049896, 999.0], [265.253204, 11.0], [281.249115, 12.0], [519.332703, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 17.0364 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-CQ-1-Neg-5-uL_01_5811:scan:1020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344346", "EXTRACTSCAN": "22807", "SCANS": "22807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0900000000-733bc74ff7f52f89b7f8"}, "peaks": [[94.994499, 309.0], [116.022598, 149.0], [116.052498, 999.0], [116.143204, 184.0], [116.3573, 143.0], [119.072098, 178.0], [130.389008, 125.0], [142.069, 559.0], [150.086594, 208.0], [186.059998, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 115.9808 Da; putative annotation: N/A; putative formula: CH2N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:3912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344347", "EXTRACTSCAN": "22808", "SCANS": "22808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvi-8950000000-dad4bb9c8f163be259a5"}, "peaks": [[50.745701, 12.0], [57.033001, 37.0], [59.012402, 957.0], [71.012299, 65.0], [72.991302, 22.0], [74.0233, 15.0], [75.007202, 190.0], [76.978203, 61.0], [78.957603, 16.0], [78.975304, 68.0], [85.0224, 19.0], [85.027901, 319.0], [87.006897, 46.0], [89.022697, 47.0], [95.012199, 124.0], [96.968201, 16.0], [99.007202, 144.0], [99.407799, 11.0], [103.002197, 60.0], [105.352501, 12.0], [111.006798, 15.0], [113.022697, 999.0], [114.025497, 24.0], [115.002197, 27.0], [116.9272, 11.0], [117.017601, 71.0], [126.999397, 273.0], [128.033096, 15.0], [129.017303, 35.0], [131.044403, 20.0], [134.045105, 27.0], [141.015106, 108.0], [149.058105, 15.0], [157.012405, 36.0], [172.952606, 110.0], [175.022995, 253.0], [187.975998, 69.0], [189.954803, 25.0], [207.965393, 111.0], [208.929199, 24.0], [231.965897, 119.0], [232.543594, 12.0], [232.974503, 54.0], [235.000107, 13.0], [253.0103, 261.0], [255.007507, 230.0], [261.104614, 64.0], [267.477905, 12.0], [290.983887, 506.0], [291.114594, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 908.4775 Da; putative annotation: N/A; putative formula: C61H68N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1087.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344348", "EXTRACTSCAN": "22809", "SCANS": "22809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-4900130120-ea5b1d44786a3864d59f"}, "peaks": [[83.012901, 95.0], [85.028397, 423.0], [87.007698, 55.0], [89.0233, 634.0], [89.028999, 55.0], [91.900497, 43.0], [95.012901, 181.0], [97.028603, 105.0], [99.008102, 42.0], [101.023399, 579.0], [113.023399, 999.0], [119.034203, 92.0], [121.962601, 42.0], [124.015701, 640.0], [125.023499, 225.0], [126.904999, 37.0], [131.034195, 99.0], [142.026001, 59.0], [143.034103, 183.0], [147.260696, 42.0], [149.045105, 81.0], [161.044998, 655.0], [179.055801, 113.0], [209.084702, 51.0], [291.33429, 45.0], [303.165192, 57.0], [325.184601, 47.0], [409.312988, 54.0], [422.339294, 40.0], [427.322113, 307.0], [478.389313, 52.0], [535.342407, 371.0], [553.353577, 823.0], [571.365295, 115.0], [613.377197, 53.0], [703.395386, 82.0], [715.408386, 340.0], [721.425415, 97.0], [733.415588, 66.0], [745.425598, 47.0], [787.428284, 41.0], [839.487183, 79.0], [865.457275, 113.0], [877.457214, 357.0], [879.476501, 69.0], [883.470886, 292.0], [925.478271, 92.0], [1027.516724, 123.0], [1045.520874, 129.0], [1087.534912, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 778.4519 Da; putative annotation: N/A; putative formula: C43H62N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.497000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool1_20230523050905:scan:4264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344349", "EXTRACTSCAN": "22810", "SCANS": "22810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-8970000004-94c92197d74c193d62b4"}, "peaks": [[71.012901, 316.0], [75.007698, 222.0], [85.028503, 335.0], [89.023399, 253.0], [99.007896, 233.0], [101.023399, 277.0], [104.077797, 105.0], [113.023697, 358.0], [115.038597, 123.0], [131.034698, 143.0], [143.033707, 242.0], [157.012894, 112.0], [162.093201, 98.0], [205.071106, 153.0], [218.476303, 999.0], [288.164215, 109.0], [384.927185, 121.0], [557.643311, 125.0], [939.504211, 798.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 156.0789 Da; putative annotation: N/A; putative formula: C8H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060078:scan:918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344350", "EXTRACTSCAN": "22811", "SCANS": "22811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0900000000-d9944b50da9f4cabfa89"}, "peaks": [[85.029602, 35.0], [90.346901, 14.0], [91.730598, 16.0], [95.014198, 23.0], [96.223, 13.0], [98.0056, 15.0], [103.003601, 17.0], [111.081802, 35.0], [113.024498, 319.0], [120.887703, 14.0], [128.673401, 14.0], [129.091705, 26.0], [131.035202, 33.0], [131.279404, 17.0], [131.356506, 14.0], [131.393799, 21.0], [131.439804, 35.0], [131.447296, 17.0], [131.453506, 17.0], [131.460999, 23.0], [131.472595, 58.0], [131.480392, 57.0], [131.489197, 31.0], [131.496902, 36.0], [131.5056, 20.0], [131.515106, 22.0], [131.554398, 17.0], [137.088593, 15.0], [151.077393, 15.0], [164.071594, 86.0], [168.157196, 16.0], [173.081802, 614.0], [175.024597, 409.0], [184.089294, 17.0], [193.035202, 999.0], [205.192001, 13.0], [206.993698, 15.0], [234.375793, 17.0], [250.117599, 15.0], [252.498199, 15.0], [261.116699, 54.0], [276.171906, 23.0], [294.554413, 14.0], [320.161499, 57.0], [324.125214, 15.0], [335.249786, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 75.9298 Da; putative annotation: N/A; putative formula: H-2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ96:scan:24035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344351", "EXTRACTSCAN": "22812", "SCANS": "22812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0040-4900000000-50a388ef0bb5f7552bcf"}, "peaks": [[77.6782, 304.0], [77.679001, 502.0], [77.679901, 586.0], [77.680702, 485.0], [77.681503, 252.0], [87.190804, 295.0], [87.191803, 497.0], [87.192802, 602.0], [87.193802, 536.0], [87.194702, 338.0], [91.295998, 312.0], [91.297096, 482.0], [91.298103, 539.0], [91.299202, 453.0], [91.300201, 276.0], [135.011993, 271.0], [135.013901, 543.0], [135.015701, 710.0], [135.017593, 646.0], [135.019501, 393.0], [166.954895, 335.0], [166.957504, 540.0], [166.960098, 586.0], [166.962708, 453.0], [166.965302, 235.0], [175.945404, 222.0], [175.948196, 511.0], [175.951004, 740.0], [175.953796, 739.0], [175.956696, 515.0], [175.959503, 235.0], [182.945404, 178.0], [182.948303, 480.0], [182.951294, 826.0], [182.9543, 999.0], [182.957306, 878.0], [182.960205, 548.0], [182.963196, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 58.0654 Da; putative annotation: N/A; putative formula: CH6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344352", "EXTRACTSCAN": "22813", "SCANS": "22813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-5321930000-293705577e83d2fc04e5"}, "peaks": [[59.0145, 967.0], [71.014, 580.0], [101.025597, 621.0], [113.025002, 331.0], [271.097198, 797.0], [331.178986, 357.0], [451.159607, 733.0], [461.161285, 439.0], [463.199585, 329.0], [465.198608, 326.0], [491.164612, 679.0], [509.173798, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 269.1733 Da; putative annotation: N/A; putative formula: C15H28NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344353", "EXTRACTSCAN": "22814", "SCANS": "22814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-1379300000-f065bf5f043dd50db617"}, "peaks": [[88.040604, 189.0], [96.959999, 23.0], [100.077797, 14.0], [115.089798, 19.0], [116.0214, 28.0], [127.051003, 21.0], [141.070404, 21.0], [143.117004, 76.0], [154.065903, 14.0], [159.029099, 54.0], [160.037094, 27.0], [160.059799, 22.0], [169.095306, 22.0], [180.069305, 19.0], [180.105301, 15.0], [187.104095, 32.0], [187.117493, 55.0], [195.112503, 16.0], [197.123596, 49.0], [199.1259, 16.0], [204.028397, 25.0], [207.148102, 17.0], [209.125504, 37.0], [227.170395, 46.0], [229.137802, 26.0], [240.146896, 18.0], [242.183502, 150.0], [254.200195, 23.0], [266.162811, 23.0], [269.156403, 43.0], [271.171692, 24.0], [276.111389, 36.0], [286.17749, 565.0], [298.162598, 30.0], [298.175995, 15.0], [328.187103, 107.0], [340.185089, 32.0], [350.140198, 16.0], [358.200012, 999.0], [364.088715, 16.0], [370.197601, 105.0], [382.168091, 17.0], [387.142303, 17.0], [388.213593, 34.0], [412.198303, 88.0], [430.209808, 18.0], [431.121796, 66.0], [448.1474, 64.0], [448.176208, 43.0], [448.233185, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 97.0098 Da; putative annotation: N/A; putative formula: C3H3N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_74:scan:37502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344354", "EXTRACTSCAN": "22815", "SCANS": "22815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0391000000-445c7cf87653101505bf"}, "peaks": [[172.015106, 350.0], [172.021301, 335.0], [172.555206, 163.0], [173.998199, 155.0], [184.003494, 257.0], [184.014297, 137.0], [184.040207, 188.0], [185.846405, 26.0], [199.032593, 207.0], [199.063995, 281.0], [199.948105, 59.0], [200.015503, 211.0], [201.045898, 304.0], [202.822693, 23.0], [211.0383, 299.0], [213.046402, 438.0], [227.057999, 266.0], [227.060394, 255.0], [229.035004, 132.0], [229.037399, 246.0], [229.039795, 46.0], [229.400604, 44.0], [229.403, 149.0], [230.000198, 188.0], [230.043503, 295.0], [231.387695, 23.0], [271.040588, 676.0], [271.045807, 999.0], [271.048492, 240.0], [271.048492, 281.0], [271.051086, 239.0], [271.053711, 274.0], [271.401703, 199.0], [271.962097, 96.0], [315.039886, 123.0], [315.039886, 492.0], [315.042786, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 122.0733 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S69_neg_2:scan:863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344355", "EXTRACTSCAN": "22816", "SCANS": "22816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9770000000-96fe2c4cd286b7744c4a"}, "peaks": [[57.033699, 144.0], [59.013, 266.0], [69.033302, 89.0], [71.012901, 154.0], [71.0494, 105.0], [72.992302, 224.0], [73.028503, 249.0], [75.007797, 489.0], [78.918297, 82.0], [79.956398, 97.0], [80.964401, 175.0], [83.013, 83.0], [83.049103, 131.0], [85.028503, 338.0], [87.007896, 258.0], [87.043999, 124.0], [97.0289, 171.0], [97.065002, 92.0], [99.044197, 124.0], [101.023697, 116.0], [109.0653, 100.0], [111.044197, 176.0], [113.059898, 151.0], [123.044502, 137.0], [125.060204, 120.0], [127.039001, 97.0], [135.080902, 113.0], [137.060303, 144.0], [139.039795, 99.0], [139.076004, 202.0], [149.096497, 147.0], [151.075897, 174.0], [153.054993, 114.0], [163.076599, 103.0], [165.092194, 81.0], [167.071594, 155.0], [175.113007, 92.0], [179.070694, 93.0], [193.086594, 142.0], [195.056503, 181.0], [219.103806, 101.0], [219.3535, 303.0], [255.088898, 119.0], [255.1203, 101.0], [281.10379, 117.0], [281.139496, 111.0], [299.028992, 96.0], [299.074585, 297.0], [299.113312, 999.0], [299.150513, 743.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 234.0171 Da; putative annotation: N/A; putative formula: C4H6N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_076:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344356", "EXTRACTSCAN": "22817", "SCANS": "22817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9710000000-c7ede02d2905716eb500"}, "peaks": [[50.063702, 169.0], [57.033501, 586.0], [59.012798, 999.0], [71.013, 480.0], [72.992203, 648.0], [73.028801, 273.0], [75.007797, 302.0], [85.028999, 427.0], [87.0075, 599.0], [95.0494, 317.0], [97.028099, 258.0], [101.024101, 391.0], [113.023201, 284.0], [115.495201, 195.0], [116.927498, 239.0], [125.0224, 229.0], [125.059303, 229.0], [135.081299, 262.0], [140.030899, 233.0], [145.059296, 226.0], [153.2453, 192.0], [159.079697, 256.0], [159.117996, 267.0], [163.077194, 365.0], [173.096802, 223.0], [185.097, 341.0], [189.0905, 205.0], [203.106293, 505.0], [247.0952, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 134.0733 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344357", "EXTRACTSCAN": "22818", "SCANS": "22818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-9723000000-b99ab07d36f6ea554071"}, "peaks": [[57.033699, 213.0], [59.012798, 506.0], [69.033699, 132.0], [71.012901, 289.0], [72.992104, 328.0], [73.028603, 420.0], [75.007698, 226.0], [79.956497, 168.0], [80.964104, 408.0], [81.033501, 147.0], [83.049202, 152.0], [85.028503, 468.0], [87.007896, 316.0], [87.044098, 261.0], [89.023598, 143.0], [95.0495, 186.0], [97.028503, 253.0], [99.043999, 372.0], [101.023598, 239.0], [109.0289, 135.0], [109.064598, 156.0], [111.044197, 266.0], [113.023598, 260.0], [115.039398, 178.0], [123.044403, 189.0], [125.059799, 326.0], [127.039398, 204.0], [135.081406, 129.0], [137.060196, 317.0], [139.039398, 160.0], [139.075806, 262.0], [141.054596, 157.0], [151.075897, 244.0], [153.054901, 208.0], [153.091293, 199.0], [155.070908, 157.0], [177.092804, 138.0], [179.071106, 157.0], [189.0923, 135.0], [195.1026, 126.0], [207.101807, 151.0], [211.077606, 139.0], [213.055298, 267.0], [227.082703, 618.0], [228.080307, 150.0], [269.102112, 194.0], [269.138306, 124.0], [315.05481, 285.0], [315.100189, 688.0], [315.147614, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 202.1365 Da; putative annotation: N/A; putative formula: C7H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_048:scan:3544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344358", "EXTRACTSCAN": "22819", "SCANS": "22819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-a60c0d127c89ca6ae741"}, "peaks": [[50.111, 140.0], [55.018299, 248.0], [57.033501, 757.0], [57.0392, 238.0], [59.012901, 999.0], [63.7379, 168.0], [71.048897, 158.0], [72.992401, 427.0], [73.028099, 403.0], [82.890701, 187.0], [83.048599, 364.0], [85.028297, 309.0], [87.007698, 301.0], [87.043999, 212.0], [96.959, 391.0], [97.028503, 176.0], [97.064796, 191.0], [99.008102, 193.0], [99.044502, 341.0], [109.065903, 183.0], [111.0438, 286.0], [113.023697, 204.0], [121.066299, 163.0], [123.0448, 204.0], [123.080498, 251.0], [125.060303, 268.0], [126.904503, 232.0], [133.100998, 167.0], [147.078995, 194.0], [149.099503, 182.0], [161.094803, 149.0], [163.0755, 215.0], [165.088806, 211.0], [171.321594, 160.0], [201.128098, 200.0], [203.144608, 172.0], [331.196991, 170.0], [349.200104, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 232.1107 Da; putative annotation: N/A; putative formula: C7H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N6_neg_2:scan:1133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344359", "EXTRACTSCAN": "22820", "SCANS": "22820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8931200000-d0393dd397a16809360d"}, "peaks": [[57.033501, 383.0], [59.012798, 703.0], [72.991997, 371.0], [73.028503, 413.0], [78.918098, 195.0], [79.956596, 183.0], [80.963997, 191.0], [83.049301, 240.0], [85.028603, 485.0], [87.007599, 547.0], [87.044502, 212.0], [96.959099, 248.0], [97.028603, 286.0], [99.0439, 303.0], [109.064903, 225.0], [111.044197, 461.0], [112.985001, 194.0], [113.023598, 249.0], [115.039398, 195.0], [121.064697, 186.0], [123.043701, 364.0], [125.024101, 197.0], [125.059799, 336.0], [127.039101, 221.0], [135.043701, 208.0], [137.059494, 279.0], [139.039398, 257.0], [139.075897, 213.0], [149.059998, 208.0], [149.096497, 173.0], [151.075607, 283.0], [153.054901, 184.0], [165.056305, 213.0], [167.070694, 193.0], [195.066299, 226.0], [203.107605, 274.0], [205.086395, 226.0], [225.0336, 294.0], [231.102493, 218.0], [241.125198, 168.0], [245.083496, 185.0], [259.133209, 222.0], [273.112915, 199.0], [285.150513, 214.0], [319.154388, 195.0], [347.151093, 439.0], [365.163086, 226.0], [391.144592, 198.0], [409.102905, 417.0], [409.155701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 112.0525 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344360", "EXTRACTSCAN": "22821", "SCANS": "22821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9770000000-320d44496ad0bc2a8909"}, "peaks": [[53.5429, 62.0], [57.0336, 100.0], [59.012901, 283.0], [69.033897, 79.0], [71.012703, 188.0], [71.0494, 79.0], [72.992104, 252.0], [73.028397, 266.0], [75.007599, 167.0], [75.551598, 68.0], [76.800903, 62.0], [83.049004, 83.0], [85.028503, 244.0], [87.007599, 233.0], [87.044098, 110.0], [95.049004, 78.0], [97.028702, 112.0], [99.007797, 143.0], [99.043701, 168.0], [101.023201, 161.0], [109.0653, 83.0], [111.0439, 211.0], [113.023102, 143.0], [113.059799, 138.0], [115.038696, 138.0], [123.043999, 105.0], [125.059402, 196.0], [127.038902, 115.0], [137.059204, 83.0], [139.038101, 91.0], [139.074493, 110.0], [141.054596, 106.0], [143.391403, 66.0], [151.075806, 106.0], [153.091705, 75.0], [155.069, 72.0], [157.050293, 87.0], [165.090805, 92.0], [170.298203, 67.0], [171.065094, 112.0], [212.780899, 68.0], [213.075699, 92.0], [225.7117, 112.0], [227.0905, 74.0], [245.093597, 113.0], [253.070999, 83.0], [271.084015, 132.0], [271.117096, 132.0], [289.091309, 630.0], [289.127594, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 416.1402 Da; putative annotation: N/A; putative formula: C23H21N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344361", "EXTRACTSCAN": "22822", "SCANS": "22822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-9cc516f411a0018d608c"}, "peaks": [[59.012402, 17.0], [71.012299, 38.0], [72.991798, 34.0], [73.028099, 13.0], [85.028198, 29.0], [89.022697, 28.0], [91.7976, 19.0], [99.007301, 23.0], [101.023201, 26.0], [109.028, 15.0], [113.022903, 55.0], [116.927002, 14.0], [117.033096, 70.0], [123.007698, 22.0], [124.015404, 45.0], [134.035995, 968.0], [135.044403, 55.0], [137.023193, 41.0], [138.030807, 37.0], [139.038696, 71.0], [149.059494, 126.0], [160.015396, 65.0], [161.023193, 24.0], [161.044296, 23.0], [175.038895, 123.0], [178.026199, 87.0], [179.033997, 29.0], [193.049606, 999.0], [194.052902, 32.0], [197.044006, 17.0], [285.03949, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 356.1829 Da; putative annotation: 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:10842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344362", "EXTRACTSCAN": "22823", "SCANS": "22823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9623000000-5e456f1b887aefe22eb1"}, "peaks": [[52.1367, 55.0], [54.289799, 58.0], [58.249001, 60.0], [59.013199, 564.0], [59.218899, 63.0], [59.874001, 67.0], [64.597198, 62.0], [65.765099, 59.0], [71.013298, 999.0], [74.038399, 59.0], [75.2005, 64.0], [78.375, 70.0], [83.049698, 91.0], [84.404198, 59.0], [85.028999, 115.0], [85.966301, 70.0], [89.024002, 524.0], [89.981697, 70.0], [91.913597, 150.0], [101.0242, 403.0], [102.392998, 74.0], [109.335899, 66.0], [112.985703, 83.0], [113.024399, 278.0], [116.031197, 69.0], [117.0914, 71.0], [119.034798, 213.0], [121.029503, 85.0], [125.996597, 74.0], [131.034897, 356.0], [138.339005, 80.0], [146.575104, 79.0], [154.738998, 76.0], [161.045502, 198.0], [169.014603, 154.0], [193.915802, 100.0], [209.117905, 126.0], [211.133896, 239.0], [221.115906, 73.0], [223.095093, 110.0], [255.030899, 81.0], [265.144287, 171.0], [265.352112, 74.0], [268.472687, 77.0], [300.027496, 258.0], [311.128998, 95.0], [355.175293, 639.0], [356.180298, 138.0], [415.808899, 89.0], [456.497589, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304854 Kainic acid (delta mass: 18.0199 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:7_Lab_33_A15M_Neg_MS2_1_28_07_2021:scan:1549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344363", "EXTRACTSCAN": "22824", "SCANS": "22824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3940000000-b4ef914fc3e3a35d117c"}, "peaks": [[59.011902, 176.0], [60.0187, 176.0], [65.039803, 176.0], [71.012199, 176.0], [71.050903, 176.0], [75.010399, 176.0], [79.9571, 176.0], [84.0541, 176.0], [96.052803, 176.0], [97.028397, 411.0], [97.950203, 176.0], [98.033096, 176.0], [98.034103, 176.0], [98.998299, 176.0], [99.007401, 588.0], [99.009399, 411.0], [100.011101, 176.0], [100.0121, 176.0], [100.014099, 176.0], [100.254097, 176.0], [110.037804, 176.0], [111.040901, 176.0], [111.081802, 176.0], [112.086403, 176.0], [112.091797, 176.0], [132.085693, 176.0], [132.091599, 176.0], [140.120407, 176.0], [142.131393, 176.0], [143.063599, 176.0], [144.026993, 176.0], [149.0979, 176.0], [150.100098, 411.0], [150.103806, 411.0], [168.108597, 588.0], [168.111206, 764.0], [168.116501, 999.0], [186.119507, 411.0], [194.086395, 411.0], [194.089294, 588.0], [194.092102, 588.0], [194.095001, 411.0], [212.089096, 411.0], [212.095001, 588.0], [212.098007, 588.0], [212.100998, 999.0], [212.104004, 588.0], [230.110794, 411.0], [230.113907, 588.0], [230.120102, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 45.0102 Da; putative annotation: N/A; putative formula: CH4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run60:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344364", "EXTRACTSCAN": "22825", "SCANS": "22825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4890000000-470fb52daab509140cf2"}, "peaks": [[59.013699, 356.0], [59.015499, 26.0], [71.013802, 148.0], [73.029602, 11.0], [85.029404, 23.0], [87.008698, 11.0], [89.024399, 297.0], [93.034599, 19.0], [95.014, 15.0], [101.024399, 174.0], [103.0401, 24.0], [113.024498, 138.0], [119.035004, 233.0], [121.029602, 61.0], [131.035202, 19.0], [139.0401, 53.0], [143.035004, 35.0], [147.906006, 11.0], [147.915695, 17.0], [147.9254, 25.0], [147.934097, 17.0], [149.024506, 186.0], [149.045593, 22.0], [161.0457, 23.0], [163.040207, 93.0], [173.498001, 12.0], [177.019302, 34.0], [179.056198, 47.0], [191.035004, 385.0], [202.078796, 244.0], [202.095993, 62.0], [202.100906, 33.0], [203.034698, 13.0], [205.014099, 58.0], [219.050995, 28.0], [221.046097, 13.0], [265.035614, 267.0], [265.092896, 999.0], [265.109192, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 260.1627 Da; putative annotation: N/A; putative formula: C13H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_10RF15467_NEG:scan:327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344365", "EXTRACTSCAN": "22826", "SCANS": "22826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udm-9703700000-fc8aae46cc96a1445aff"}, "peaks": [[53.195702, 39.0], [56.480999, 39.0], [59.012299, 82.0], [66.980698, 36.0], [67.791298, 139.0], [67.795303, 69.0], [71.012497, 86.0], [89.023102, 191.0], [92.165497, 39.0], [96.952797, 53.0], [96.958801, 964.0], [96.999901, 60.0], [97.957298, 36.0], [101.022797, 78.0], [113.023201, 99.0], [119.033699, 96.0], [167.106995, 236.0], [179.054993, 81.0], [191.055298, 999.0], [205.112, 36.0], [241.866196, 39.0], [353.045685, 66.0], [353.087006, 580.0], [366.505402, 41.0], [405.212585, 518.0], [415.141602, 36.0], [451.087006, 86.0], [451.219604, 830.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 80.0971 Da; putative annotation: N/A; putative formula: C7H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:4049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344366", "EXTRACTSCAN": "22827", "SCANS": "22827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdx-3379000000-cfa5a9335ad0908513fc"}, "peaks": [[78.958397, 296.0], [96.969902, 356.0], [98.1511, 38.0], [130.087708, 98.0], [138.980103, 34.0], [150.981506, 65.0], [158.927399, 282.0], [176.939896, 166.0], [223.004593, 265.0], [235.081497, 118.0], [241.013794, 999.0], [259.023285, 184.0], [303.138092, 588.0], [320.979797, 334.0], [338.994202, 841.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 68.0627 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:6600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344367", "EXTRACTSCAN": "22828", "SCANS": "22828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-4590000000-38ff61e4d57f714bf911"}, "peaks": [[50.441799, 50.0], [54.2616, 49.0], [59.012798, 74.0], [60.819599, 49.0], [71.012703, 72.0], [73.579697, 53.0], [84.084999, 41.0], [85.028503, 142.0], [89.0233, 125.0], [113.023399, 271.0], [129.055496, 58.0], [131.033905, 82.0], [143.034195, 87.0], [161.0448, 327.0], [175.087097, 62.0], [203.118805, 90.0], [247.058395, 78.0], [247.083405, 88.0], [247.119202, 999.0], [247.150208, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 106.0534 Da; putative annotation: N/A; putative formula: C6H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:6457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344368", "EXTRACTSCAN": "22829", "SCANS": "22829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vr-8790000000-e74e2f3a3ff755903f98"}, "peaks": [[59.012798, 617.0], [71.012703, 114.0], [72.991997, 117.0], [74.023499, 57.0], [81.439201, 50.0], [85.028198, 64.0], [89.0177, 76.0], [89.023499, 999.0], [95.981003, 45.0], [101.0233, 62.0], [101.725899, 47.0], [107.048897, 41.0], [114.055, 353.0], [114.834396, 42.0], [114.844299, 58.0], [115.590103, 49.0], [123.043999, 67.0], [130.086304, 142.0], [131.034302, 48.0], [154.086502, 140.0], [155.081604, 88.0], [163.060196, 239.0], [163.073898, 45.0], [169.619202, 45.0], [171.149902, 160.0], [181.0504, 107.0], [183.149399, 141.0], [185.818497, 44.0], [197.0448, 127.0], [209.045105, 370.0], [210.077499, 57.0], [221.718201, 60.0], [223.082703, 111.0], [225.123993, 52.0], [225.160004, 171.0], [227.139099, 155.0], [227.794403, 47.0], [269.064209, 241.0], [269.116394, 72.0], [269.150208, 677.0], [269.184509, 138.0], [269.213104, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 15.0176 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0158:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344369", "EXTRACTSCAN": "22830", "SCANS": "22830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-96207e64e52c5862f34b"}, "peaks": [[80.964897, 19.0], [83.013298, 10.0], [97.029602, 16.0], [97.065697, 25.0], [98.0373, 24.0], [99.008698, 16.0], [109.029701, 21.0], [111.009102, 14.0], [113.024696, 13.0], [123.081802, 57.0], [125.9963, 16.0], [140.011902, 27.0], [141.056107, 17.0], [141.092407, 95.0], [142.027405, 13.0], [156.955795, 15.0], [169.968201, 24.0], [170.022293, 999.0], [185.011703, 11.0], [185.030807, 20.0], [185.046097, 419.0], [185.081299, 85.0], [185.1185, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Peucenin (delta mass: 145.9303 Da; putative annotation: N/A; putative formula: C3H-2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:6546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344370", "EXTRACTSCAN": "22831", "SCANS": "22831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0091000000-497fe68d7c5b9c66c5e9"}, "peaks": [[61.988098, 35.0], [62.058899, 24.0], [70.209198, 64.0], [70.212997, 56.0], [93.114098, 26.0], [118.471397, 27.0], [137.516403, 25.0], [159.044907, 34.0], [203.0345, 248.0], [204.038605, 42.0], [215.036102, 101.0], [216.037994, 32.0], [229.050003, 131.0], [231.066895, 60.0], [244.0737, 49.0], [259.097198, 999.0], [259.123993, 61.0], [260.099487, 148.0], [317.049103, 32.0], [333.043213, 81.0], [355.285614, 31.0], [361.039093, 86.0], [362.506104, 29.0], [395.230011, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 354.2055 Da; putative annotation: N/A; putative formula: C20H26N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G11_127:scan:1124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344371", "EXTRACTSCAN": "22832", "SCANS": "22832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8911200000-6e95b347c3dbc1c50225"}, "peaks": [[58.542599, 27.0], [59.013, 999.0], [61.028702, 446.0], [61.600101, 28.0], [69.033699, 65.0], [71.013199, 230.0], [71.335403, 32.0], [73.028702, 183.0], [81.034203, 63.0], [97.029198, 253.0], [105.055496, 718.0], [109.029297, 556.0], [109.931999, 36.0], [111.044197, 36.0], [114.031799, 168.0], [115.040001, 70.0], [126.032204, 37.0], [127.040199, 182.0], [145.050507, 256.0], [147.983002, 38.0], [149.081299, 185.0], [189.040207, 44.0], [189.077103, 62.0], [193.108093, 72.0], [237.134995, 68.0], [247.119904, 81.0], [277.129303, 103.0], [291.145599, 49.0], [321.155914, 117.0], [335.168793, 39.0], [363.968597, 38.0], [365.182098, 105.0], [385.318298, 38.0], [409.207886, 252.0], [462.578888, 45.0], [497.259796, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 242.0956 Da; putative annotation: N/A; putative formula: C16H10N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F5_neg_2:scan:2806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344372", "EXTRACTSCAN": "22833", "SCANS": "22833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yi-9820000000-ab540ca03220534f00e2"}, "peaks": [[55.017899, 249.0], [59.012699, 343.0], [71.012703, 233.0], [72.991997, 818.0], [73.028503, 999.0], [75.007698, 342.0], [79.956299, 424.0], [80.963997, 592.0], [81.0336, 240.0], [83.049301, 188.0], [85.028397, 311.0], [87.007698, 443.0], [87.044296, 286.0], [93.033203, 192.0], [95.012497, 236.0], [95.048599, 206.0], [97.028198, 294.0], [99.007698, 288.0], [99.043701, 515.0], [101.0233, 373.0], [107.0494, 284.0], [109.028099, 246.0], [109.064301, 186.0], [111.043701, 281.0], [113.023399, 325.0], [113.059097, 226.0], [115.9198, 233.0], [116.927597, 348.0], [121.0644, 269.0], [123.044403, 326.0], [125.023201, 427.0], [125.059799, 269.0], [135.044006, 341.0], [137.059906, 281.0], [138.294098, 186.0], [139.039505, 251.0], [149.060394, 215.0], [149.095505, 189.0], [151.039597, 234.0], [163.075104, 198.0], [165.056, 262.0], [167.070297, 253.0], [169.048401, 204.0], [175.075195, 272.0], [191.070801, 216.0], [219.097, 783.0], [219.1241, 833.0], [259.097687, 213.0], [303.152405, 316.0], [583.224487, 709.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 27.9946 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_MBQ:scan:1198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344373", "EXTRACTSCAN": "22834", "SCANS": "22834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5l-0490000000-80bc66f0c17aee58b592"}, "peaks": [[54.276299, 12.0], [64.689201, 14.0], [76.467796, 14.0], [102.947701, 64.0], [109.028, 18.0], [113.662804, 13.0], [119.6436, 14.0], [139.9944, 14.0], [146.9375, 85.0], [147.044296, 73.0], [163.038895, 15.0], [171.080597, 46.0], [172.052002, 55.0], [185.060104, 121.0], [186.067596, 19.0], [187.056595, 29.0], [187.075806, 690.0], [189.055405, 19.0], [199.0401, 22.0], [213.054596, 80.0], [215.071396, 87.0], [216.042404, 21.0], [220.4245, 58.0], [222.841202, 13.0], [231.065796, 881.0], [241.050201, 546.0], [244.037292, 158.0], [257.045105, 19.0], [259.060913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 236.0897 Da; putative annotation: N/A; putative formula: C9H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344374", "EXTRACTSCAN": "22835", "SCANS": "22835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9520000000-8f73fd13788b07ce52f9"}, "peaks": [[57.0336, 197.0], [59.012798, 617.0], [71.012703, 593.0], [72.991997, 473.0], [73.028397, 509.0], [83.012802, 208.0], [85.028397, 538.0], [87.007797, 320.0], [89.023399, 182.0], [90.268898, 185.0], [96.958702, 200.0], [97.028099, 321.0], [97.191803, 190.0], [99.043999, 325.0], [101.023201, 384.0], [113.023201, 228.0], [115.038902, 271.0], [123.0439, 223.0], [125.872002, 222.0], [127.039703, 204.0], [127.452499, 186.0], [133.315704, 177.0], [136.6371, 224.0], [160.841293, 248.0], [163.075394, 217.0], [172.3479, 200.0], [175.060501, 335.0], [207.086807, 999.0], [225.673096, 476.0], [383.156006, 397.0], [429.145294, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 9.9833 Da; putative annotation: N/A; putative formula: C15H24N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344375", "EXTRACTSCAN": "22836", "SCANS": "22836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pt-9800000000-38e14e59ba942e9750f2"}, "peaks": [[71.0121, 147.0], [72.991501, 61.0], [79.017303, 338.0], [80.075897, 21.0], [80.288399, 19.0], [80.930702, 21.0], [81.033096, 38.0], [83.012199, 667.0], [85.027901, 417.0], [85.167397, 20.0], [87.043297, 26.0], [93.361801, 24.0], [95.012299, 999.0], [96.9916, 198.0], [97.027901, 309.0], [99.007401, 117.0], [111.007301, 442.0], [112.986603, 127.0], [113.022903, 689.0], [123.007401, 172.0], [124.987, 55.0], [125.023201, 26.0], [127.002502, 46.0], [139.002396, 350.0], [141.018204, 155.0], [141.091293, 21.0], [152.981506, 138.0], [154.997406, 279.0], [157.013306, 337.0], [166.997299, 90.0], [181.990799, 24.0], [185.008804, 180.0], [185.081604, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 438.0036 Da; putative annotation: N/A; putative formula: C18H20N2O-1P2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0090_1:scan:4963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344376", "EXTRACTSCAN": "22837", "SCANS": "22837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6w-1901000000-8e81b6b78cac9cf37728"}, "peaks": [[50.864399, 14.0], [53.852901, 14.0], [57.033298, 108.0], [59.012699, 34.0], [64.951302, 31.0], [70.548698, 13.0], [70.718102, 13.0], [71.012497, 19.0], [74.005699, 47.0], [75.007401, 16.0], [77.887901, 14.0], [83.605904, 15.0], [85.028397, 74.0], [85.110802, 15.0], [86.0233, 14.0], [87.0075, 34.0], [99.007401, 37.0], [101.0233, 25.0], [111.007599, 184.0], [112.0028, 58.0], [112.445702, 13.0], [114.0186, 98.0], [128.033997, 76.0], [129.018295, 459.0], [135.029007, 28.0], [147.0289, 999.0], [148.031799, 19.0], [151.983398, 49.0], [154.013702, 570.0], [154.020798, 26.0], [155.016998, 22.0], [164.494507, 14.0], [173.985901, 15.0], [178.086594, 16.0], [185.267807, 15.0], [191.019104, 737.0], [192.022095, 28.0], [197.056107, 30.0], [204.050507, 19.0], [210.628799, 13.0], [270.011688, 21.0], [301.066803, 39.0], [302.716095, 15.0], [307.005493, 29.0], [343.380707, 13.0], [350.99649, 310.0], [397.410706, 15.0], [411.016998, 90.0], [422.093811, 14.0], [422.131287, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Humulinone (delta mass: 82.0026 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344377", "EXTRACTSCAN": "22838", "SCANS": "22838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2895000000-549ab2cc3a1f28fcdc24"}, "peaks": [[50.962799, 48.0], [52.482899, 49.0], [57.0345, 83.0], [91.018501, 79.0], [95.049896, 83.0], [99.081497, 133.0], [101.0616, 110.0], [103.068001, 60.0], [111.045197, 61.0], [111.0811, 55.0], [125.060402, 242.0], [139.076202, 510.0], [141.055801, 298.0], [148.037094, 51.0], [165.056, 106.0], [179.070801, 51.0], [217.528397, 114.0], [217.547897, 55.0], [223.133698, 558.0], [231.569397, 58.0], [235.134705, 82.0], [242.971603, 52.0], [249.114395, 111.0], [263.12851, 494.0], [275.128601, 115.0], [281.141113, 93.0], [359.186493, 101.0], [377.196594, 999.0], [459.20401, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 266.1527 Da; putative annotation: N/A; putative formula: C16H26O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_B8_528:scan:1043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344378", "EXTRACTSCAN": "22839", "SCANS": "22839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7902100000-d2766edce5d5e2a53b55"}, "peaks": [[51.3382, 80.0], [59.012901, 999.0], [61.0285, 440.0], [69.033997, 109.0], [71.013199, 356.0], [71.618301, 85.0], [73.028801, 201.0], [75.755997, 66.0], [81.033699, 72.0], [97.029297, 328.0], [105.055603, 727.0], [109.029503, 499.0], [114.032501, 131.0], [115.040199, 110.0], [127.040199, 307.0], [145.050507, 849.0], [146.912094, 77.0], [161.014496, 68.0], [180.3582, 81.0], [189.040405, 169.0], [189.233795, 77.0], [219.158401, 75.0], [224.324402, 89.0], [277.128815, 83.0], [301.803101, 82.0], [321.155609, 811.0], [381.0224, 81.0], [409.208099, 499.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 40.0228 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344379", "EXTRACTSCAN": "22840", "SCANS": "22840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9732000000-e38139ba9b940fb9a63c"}, "peaks": [[56.191399, 200.0], [57.033501, 292.0], [59.012699, 872.0], [71.012703, 300.0], [72.991997, 999.0], [73.028397, 301.0], [74.479897, 305.0], [74.561699, 189.0], [74.669601, 193.0], [75.007401, 188.0], [80.964104, 502.0], [83.049004, 295.0], [85.028397, 434.0], [87.007599, 773.0], [95.049202, 199.0], [96.959297, 218.0], [100.039497, 240.0], [107.049202, 216.0], [112.039299, 377.0], [113.023399, 572.0], [116.927597, 218.0], [121.064499, 203.0], [123.044197, 218.0], [133.065094, 255.0], [161.096497, 286.0], [163.0755, 259.0], [165.054794, 219.0], [170.045303, 189.0], [173.096497, 349.0], [175.075897, 195.0], [175.112198, 208.0], [187.112396, 309.0], [189.091705, 326.0], [191.106995, 401.0], [201.091599, 237.0], [209.920593, 353.0], [209.932007, 407.0], [216.103394, 265.0], [217.087006, 241.0], [217.123306, 353.0], [235.134003, 256.0], [250.597504, 227.0], [261.112701, 232.0], [304.1185, 290.0], [305.140015, 214.0], [332.02121, 193.0], [367.102692, 490.0], [371.169006, 208.0], [393.084106, 283.0], [409.115601, 250.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 75.9494 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_C18neg:scan:3173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344380", "EXTRACTSCAN": "22841", "SCANS": "22841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-73a4454a720ea1e15799"}, "peaks": [[79.955902, 21.0], [100.002502, 12.0], [108.020401, 12.0], [109.028, 10.0], [121.028198, 12.0], [123.043701, 18.0], [128.034195, 11.0], [130.086105, 10.0], [137.059692, 14.0], [151.038895, 999.0], [152.042206, 94.0], [153.054703, 19.0], [163.039093, 105.0], [179.034103, 30.0], [181.049896, 48.0], [230.996902, 52.0], [242.997406, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 96.0574 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_A7:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344381", "EXTRACTSCAN": "22842", "SCANS": "22842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9640000000-325a1b8015fd531ed45b"}, "peaks": [[55.5411, 195.0], [56.315399, 155.0], [57.033699, 232.0], [59.013199, 999.0], [59.676201, 156.0], [61.5928, 161.0], [71.013199, 274.0], [71.585701, 185.0], [72.9925, 176.0], [73.0289, 270.0], [79.706902, 146.0], [83.013397, 506.0], [85.029099, 579.0], [87.008301, 320.0], [87.044899, 517.0], [97.065498, 206.0], [99.044998, 535.0], [99.129204, 172.0], [113.061203, 213.0], [115.039597, 314.0], [125.060799, 491.0], [153.092606, 498.0], [157.087402, 524.0], [159.593307, 200.0], [171.101807, 234.0], [179.107605, 316.0], [189.113297, 381.0], [197.082199, 581.0], [197.118195, 274.0], [199.097305, 320.0], [215.129196, 665.0], [223.098297, 293.0], [241.107803, 360.0], [259.118591, 996.0], [259.155396, 679.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 162.0496 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_58:scan:984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344382", "EXTRACTSCAN": "22843", "SCANS": "22843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0519350000-5f628c32b9c40a3664b3"}, "peaks": [[161.0327, 814.0], [161.038696, 610.0], [161.042801, 853.0], [161.046799, 475.0], [161.046799, 756.0], [161.048798, 610.0], [161.048798, 853.0], [162.048599, 751.0], [179.049194, 352.0], [222.065201, 596.0], [281.082794, 999.0], [323.100891, 301.0], [341.084686, 577.0], [341.102295, 730.0], [341.105194, 450.0], [341.111115, 647.0], [341.114014, 327.0], [341.114014, 563.0], [342.11261, 487.0], [383.1026, 526.0], [383.105713, 327.0], [383.111908, 283.0], [383.111908, 487.0], [383.111908, 821.0], [383.11499, 480.0], [383.121185, 315.0], [383.12439, 378.0], [383.127502, 257.0], [384.1203, 417.0], [384.126495, 617.0], [384.129608, 315.0], [425.116089, 795.0], [425.122711, 371.0], [425.129211, 461.0], [425.129211, 501.0], [426.129089, 642.0], [443.15271, 454.0], [503.164886, 559.0], [504.166992, 642.0], [545.153381, 475.0], [545.153381, 661.0], [545.171875, 371.0], [545.179321, 461.0], [545.186829, 366.0], [546.177917, 392.0], [546.18158, 345.0], [547.7052, 385.0], [587.99939, 461.0], [588.195984, 396.0], [665.216797, 610.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 446.3043 Da; putative annotation: N/A; putative formula: C28H38N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344383", "EXTRACTSCAN": "22844", "SCANS": "22844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9500101000-f9992bd553b8a4a6f76f"}, "peaks": [[57.0336, 298.0], [59.012901, 965.0], [61.987202, 124.0], [68.994598, 167.0], [69.0336, 133.0], [71.012703, 662.0], [72.991997, 602.0], [73.028297, 224.0], [75.007698, 143.0], [81.033203, 103.0], [83.012901, 150.0], [83.049004, 138.0], [85.028397, 458.0], [87.008003, 441.0], [87.043999, 291.0], [89.023399, 329.0], [95.013199, 146.0], [97.028503, 233.0], [97.064697, 148.0], [99.007797, 942.0], [99.044197, 166.0], [101.0233, 406.0], [107.048599, 110.0], [111.0075, 116.0], [112.984497, 187.0], [113.0233, 728.0], [117.017899, 92.0], [119.049202, 156.0], [123.044098, 93.0], [123.080597, 273.0], [127.039101, 87.0], [131.034195, 95.0], [135.0439, 91.0], [137.023407, 114.0], [141.018295, 999.0], [159.029404, 147.0], [163.039001, 150.0], [163.076508, 97.0], [249.147293, 108.0], [289.143585, 147.0], [291.160889, 291.0], [303.288788, 221.0], [308.535614, 93.0], [321.207611, 164.0], [399.28891, 94.0], [445.294006, 184.0], [463.307587, 897.0], [464.311096, 306.0], [581.924622, 87.0], [623.349792, 769.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-DL-glutamic acid - 30.0 eV (delta mass: 86.0731 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060119:scan:912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344384", "EXTRACTSCAN": "22845", "SCANS": "22845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-0920000000-d33b5be212cc32b49388"}, "peaks": [[66.2369, 17.0], [70.338898, 14.0], [71.753799, 14.0], [78.336899, 14.0], [81.968803, 16.0], [82.629402, 16.0], [89.771004, 14.0], [101.312798, 16.0], [104.243797, 17.0], [104.710999, 14.0], [107.9105, 15.0], [109.8311, 17.0], [124.054298, 15.0], [126.884003, 14.0], [128.035202, 911.0], [129.896896, 15.0], [131.434601, 26.0], [131.442596, 44.0], [131.447906, 39.0], [131.458206, 39.0], [131.4664, 32.0], [131.474197, 28.0], [131.480499, 62.0], [131.496201, 28.0], [131.503799, 21.0], [131.511398, 32.0], [131.529694, 17.0], [131.549698, 15.0], [134.071594, 14.0], [144.066605, 56.0], [145.086807, 126.0], [146.045898, 55.0], [155.384598, 18.0], [161.190002, 22.0], [170.045593, 999.0], [176.671494, 16.0], [180.018005, 19.0], [188.056305, 247.0], [192.066193, 24.0], [193.069305, 59.0], [194.045807, 22.0], [194.4617, 16.0], [213.592896, 18.0], [223.659607, 15.0], [230.139206, 36.0], [241.882599, 19.0], [251.950104, 17.0], [256.118591, 719.0], [256.242493, 16.0], [257.120911, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344385", "EXTRACTSCAN": "22846", "SCANS": "22846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9712000000-ada02d8591fa25129576"}, "peaks": [[57.033699, 388.0], [59.012798, 872.0], [69.0336, 192.0], [71.012802, 458.0], [72.991898, 914.0], [73.028503, 982.0], [75.007797, 684.0], [81.0336, 241.0], [83.049202, 310.0], [85.028603, 497.0], [87.007896, 667.0], [87.044197, 386.0], [89.023598, 194.0], [95.049599, 208.0], [97.028397, 413.0], [97.064903, 193.0], [99.007698, 242.0], [99.044098, 415.0], [101.023399, 314.0], [107.049004, 207.0], [109.028999, 261.0], [109.065102, 305.0], [111.044197, 404.0], [113.023201, 386.0], [113.0597, 187.0], [115.038902, 271.0], [123.044403, 423.0], [125.0233, 237.0], [125.059601, 271.0], [127.038498, 277.0], [135.0802, 220.0], [137.059998, 348.0], [139.039307, 308.0], [141.055496, 231.0], [151.076096, 348.0], [153.055405, 244.0], [163.075699, 299.0], [165.055206, 194.0], [165.090698, 207.0], [167.070999, 302.0], [177.092194, 232.0], [191.107101, 209.0], [205.086105, 229.0], [218.801498, 999.0], [303.161591, 223.0], [341.161285, 191.0], [351.145508, 201.0], [369.157501, 258.0], [387.114197, 649.0], [387.173187, 992.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 400.3339 Da; putative annotation: N/A; putative formula: C27H44O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097153_n:scan:2416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344386", "EXTRACTSCAN": "22847", "SCANS": "22847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9500000000-8db6a1117a3edc66ce9b"}, "peaks": [[50.8256, 164.0], [51.334499, 177.0], [59.012299, 182.0], [62.869598, 137.0], [68.374298, 164.0], [71.012299, 254.0], [71.1399, 158.0], [72.671303, 157.0], [72.9916, 483.0], [75.007202, 340.0], [84.7155, 201.0], [85.027901, 338.0], [95.012398, 177.0], [99.007004, 210.0], [113.022903, 999.0], [135.044098, 334.0], [157.717102, 181.0], [174.954498, 190.0], [179.867599, 167.0], [195.540405, 184.0], [238.558502, 174.0], [417.3414, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 378.1316 Da; putative annotation: N/A; putative formula: C19H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098453_n:scan:643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344387", "EXTRACTSCAN": "22848", "SCANS": "22848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9412000000-40479979b525ff3b9867"}, "peaks": [[50.065601, 222.0], [58.529099, 284.0], [59.012299, 584.0], [63.1539, 249.0], [70.724602, 240.0], [71.012299, 703.0], [75.0075, 325.0], [80.725304, 249.0], [89.023102, 999.0], [91.294098, 292.0], [101.0233, 347.0], [106.367203, 279.0], [119.033699, 670.0], [179.055405, 365.0], [196.920303, 325.0], [211.059799, 366.0], [289.072693, 487.0], [301.107208, 697.0], [331.119995, 442.0], [446.485107, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 106.0277 Da; putative annotation: N/A; putative formula: C4H2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098494_n:scan:1021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344388", "EXTRACTSCAN": "22849", "SCANS": "22849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9510000000-8319bf3a2204987eadab"}, "peaks": [[55.569599, 181.0], [58.216499, 175.0], [59.012402, 999.0], [71.000999, 224.0], [71.012398, 806.0], [79.424301, 230.0], [79.428902, 223.0], [85.745399, 230.0], [86.036903, 191.0], [88.986801, 451.0], [89.022903, 794.0], [99.043404, 255.0], [100.651901, 227.0], [101.023003, 556.0], [113.023201, 276.0], [121.027702, 300.0], [123.0299, 249.0], [153.054596, 554.0], [175.096207, 298.0], [177.055099, 246.0], [187.845001, 253.0], [257.082886, 541.0], [297.124115, 230.0], [581.229187, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 141.0428 Da; putative annotation: N/A; putative formula: C6H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344389", "EXTRACTSCAN": "22850", "SCANS": "22850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9304000000-37ef790f7cce0da88233"}, "peaks": [[52.870899, 92.0], [54.067501, 84.0], [54.427601, 78.0], [59.0126, 511.0], [63.9067, 75.0], [64.682297, 92.0], [70.978104, 86.0], [70.9813, 178.0], [71.012398, 255.0], [72.404701, 70.0], [84.116402, 85.0], [89.022903, 103.0], [96.671402, 80.0], [96.774696, 91.0], [96.780701, 111.0], [101.023102, 107.0], [140.033905, 498.0], [189.379593, 96.0], [292.05661, 98.0], [320.099213, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 386.1155 Da; putative annotation: N/A; putative formula: C17H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G2_RG2_01_8290:scan:220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344390", "EXTRACTSCAN": "22851", "SCANS": "22851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vi-0941200000-d22737c48cd9b5991a45"}, "peaks": [[89.026497, 61.0], [101.022797, 165.0], [113.019897, 103.0], [113.038498, 35.0], [115.278397, 30.0], [119.035698, 89.0], [121.030602, 40.0], [123.011902, 32.0], [137.038498, 27.0], [137.058807, 26.0], [139.035202, 71.0], [143.031097, 53.0], [149.045593, 31.0], [161.042496, 115.0], [163.037994, 80.0], [163.080002, 39.0], [163.428497, 53.0], [169.049805, 276.0], [173.020599, 29.0], [176.047195, 27.0], [177.061295, 41.0], [179.055405, 999.0], [181.048294, 60.0], [183.067703, 37.0], [189.049698, 28.0], [189.065598, 29.0], [191.034607, 42.0], [195.063507, 31.0], [199.063004, 28.0], [212.059601, 37.0], [219.066299, 56.0], [223.062607, 474.0], [237.084, 86.0], [238.085602, 27.0], [241.072403, 317.0], [247.059402, 41.0], [259.078094, 35.0], [265.078094, 80.0], [271.062408, 28.0], [283.077209, 45.0], [295.082489, 62.0], [331.099091, 36.0], [332.108093, 40.0], [371.071991, 30.0], [371.101288, 57.0], [385.115295, 252.0], [403.122711, 150.0], [404.122711, 37.0], [421.135986, 245.0], [467.143188, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 82.003 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_A11_529:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344391", "EXTRACTSCAN": "22852", "SCANS": "22852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9530000000-4250ba2bb574e68bbdb3"}, "peaks": [[55.6968, 157.0], [56.383999, 154.0], [59.013, 224.0], [59.092701, 143.0], [70.656097, 176.0], [71.013199, 279.0], [72.992302, 154.0], [75.008202, 461.0], [75.394096, 161.0], [79.140404, 146.0], [80.6754, 151.0], [81.259102, 167.0], [87.008499, 302.0], [87.709801, 147.0], [92.235397, 164.0], [97.198601, 152.0], [99.008202, 269.0], [111.009003, 226.0], [117.172997, 168.0], [129.019501, 999.0], [141.016998, 263.0], [191.020096, 389.0], [192.989502, 190.0], [203.072098, 184.0], [203.3414, 165.0], [204.249603, 185.0], [217.033203, 275.0], [247.104996, 172.0], [259.020599, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 545.2284 Da; putative annotation: N/A; putative formula: C30H35N5OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_C_2_NEG_C18:scan:4435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344392", "EXTRACTSCAN": "22853", "SCANS": "22853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9660000000-a1254755c1db821912de"}, "peaks": [[51.794601, 32.0], [55.0186, 94.0], [58.029701, 62.0], [59.0135, 120.0], [83.013603, 165.0], [85.029297, 57.0], [87.008499, 792.0], [100.040398, 72.0], [101.023903, 32.0], [113.0243, 152.0], [114.056702, 37.0], [119.035202, 59.0], [126.055801, 141.0], [138.056503, 38.0], [142.050903, 293.0], [154.050598, 45.0], [170.046097, 89.0], [181.507004, 31.0], [290.089386, 999.0], [443.51651, 34.0], [642.459229, 35.0], [705.336975, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indazol-6-ol, 1-[(2S)-2-aminopropyl]- (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:14_b3t1_Nrp:scan:909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344393", "EXTRACTSCAN": "22854", "SCANS": "22854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000y-1900000000-945537a5e476d7f6a655"}, "peaks": [[84.196899, 153.0], [95.996597, 167.0], [103.626099, 185.0], [132.056, 542.0], [135.341995, 184.0], [136.365402, 188.0], [146.071701, 607.0], [190.097794, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 1176.7364 Da; putative annotation: N/A; putative formula: C58H100N10O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1325.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344394", "EXTRACTSCAN": "22855", "SCANS": "22855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-5910201000-41f5af6e8812a4f7b506"}, "peaks": [[57.033699, 71.0], [59.012901, 541.0], [71.013, 211.0], [72.9925, 37.0], [73.028702, 227.0], [75.256897, 36.0], [85.0289, 153.0], [86.000397, 50.0], [86.012604, 35.0], [87.008102, 226.0], [87.044701, 97.0], [89.024002, 123.0], [101.0242, 109.0], [103.040001, 101.0], [113.025002, 49.0], [115.039803, 225.0], [119.0345, 57.0], [127.0401, 98.0], [131.034897, 258.0], [143.034805, 276.0], [145.0504, 144.0], [149.676605, 42.0], [153.986206, 41.0], [163.061295, 199.0], [169.123093, 999.0], [169.136703, 79.0], [189.0065, 46.0], [203.745804, 44.0], [205.071198, 356.0], [253.775803, 46.0], [257.128387, 44.0], [313.480988, 43.0], [313.681488, 44.0], [423.851715, 53.0], [445.757904, 44.0], [479.25, 583.0], [649.377625, 167.0], [675.392517, 363.0], [895.651184, 57.0], [913.954712, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 470.2 Da; putative annotation: N/A; putative formula: C19H34O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE:scan:1021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344395", "EXTRACTSCAN": "22856", "SCANS": "22856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0umi-9713000000-edd3619e48147c45c803"}, "peaks": [[57.079201, 313.0], [59.012699, 580.0], [62.038399, 341.0], [71.012703, 757.0], [73.028297, 492.0], [79.017799, 479.0], [83.012703, 844.0], [95.012398, 367.0], [97.027901, 679.0], [99.007599, 502.0], [101.023201, 921.0], [113.0233, 531.0], [115.038803, 507.0], [117.054703, 537.0], [125.0233, 604.0], [161.044403, 885.0], [175.060196, 642.0], [221.575302, 803.0], [259.859406, 298.0], [337.11499, 403.0], [351.129303, 999.0], [388.582794, 342.0], [395.157288, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 38.0141 Da; putative annotation: N/A; putative formula: C3H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-rf:scan:734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344396", "EXTRACTSCAN": "22857", "SCANS": "22857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-115i-9710000000-ea62f9b9c2f8ab746b0a"}, "peaks": [[40.999401, 400.0], [41.996101, 200.0], [42.994701, 171.0], [44.012501, 171.0], [55.019199, 200.0], [59.013, 999.0], [60.436901, 171.0], [61.007401, 171.0], [61.9828, 200.0], [64.999397, 200.0], [67.020401, 200.0], [73.005798, 200.0], [74.993301, 200.0], [79.017197, 200.0], [79.956902, 200.0], [80.959099, 400.0], [84.678101, 171.0], [85.026398, 799.0], [86.438301, 171.0], [87.002296, 200.0], [89.004997, 400.0], [89.991501, 171.0], [96.956703, 599.0], [97.2836, 171.0], [98.021004, 171.0], [98.949898, 171.0], [101.060799, 200.0], [101.976997, 171.0], [103.019897, 999.0], [111.004501, 999.0], [123.033699, 200.0], [124.045898, 200.0], [125.027702, 200.0], [133.029495, 599.0], [143.050705, 200.0], [151.041107, 599.0], [154.934799, 200.0], [159.000397, 200.0], [160.017502, 200.0], [161.018097, 200.0], [171.132202, 200.0], [186.991302, 200.0], [187.974701, 400.0], [190.8974, 400.0], [201.986206, 171.0], [203.046204, 171.0], [204.020599, 171.0], [210.978394, 171.0], [215.9702, 400.0], [230.994202, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 11.9984 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-rf:scan:5435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344397", "EXTRACTSCAN": "22858", "SCANS": "22858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ca4-4900000000-bf9f9d7f59ec055672dc"}, "peaks": [[41.994801, 856.0], [61.980202, 856.0], [75.007599, 856.0], [95.0177, 856.0], [108.0392, 856.0], [109.0084, 856.0], [120.635201, 856.0], [122.020699, 856.0], [134.026505, 999.0], [135.030594, 856.0], [149.061203, 856.0], [164.073105, 856.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 155.0587 Da; putative annotation: N/A; putative formula: C7H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344398", "EXTRACTSCAN": "22859", "SCANS": "22859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvr-9511000000-63fb3f32c3cc6b60c3b3"}, "peaks": [[51.663502, 56.0], [53.928699, 60.0], [57.0336, 90.0], [58.0289, 190.0], [59.013, 76.0], [60.189899, 58.0], [69.033501, 83.0], [71.012901, 176.0], [72.992104, 452.0], [75.007797, 999.0], [75.901398, 57.0], [83.012604, 96.0], [85.028603, 199.0], [87.007797, 847.0], [89.023003, 84.0], [97.028198, 120.0], [98.060204, 191.0], [99.007896, 164.0], [100.039497, 147.0], [101.0233, 177.0], [102.055099, 61.0], [108.044701, 83.0], [112.039902, 93.0], [113.023399, 131.0], [115.002602, 337.0], [122.059998, 71.0], [125.872101, 99.0], [126.055199, 104.0], [129.018494, 371.0], [138.054092, 68.0], [152.070801, 223.0], [154.050705, 292.0], [216.050903, 87.0], [219.875702, 424.0], [224.058395, 74.0], [303.150513, 84.0], [306.109192, 103.0], [329.801605, 69.0], [350.105988, 327.0], [350.144501, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 124.0892 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344399", "EXTRACTSCAN": "22860", "SCANS": "22860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0970-9713000000-0eb84145ce700ba27d52"}, "peaks": [[57.033798, 243.0], [59.012901, 525.0], [69.033798, 180.0], [71.012901, 271.0], [72.992203, 566.0], [73.028503, 379.0], [75.007797, 358.0], [83.012604, 189.0], [83.0494, 183.0], [85.028503, 381.0], [87.007797, 304.0], [87.044296, 190.0], [89.023598, 142.0], [95.049301, 116.0], [97.028503, 247.0], [99.007896, 184.0], [99.044197, 319.0], [101.023499, 229.0], [107.049599, 124.0], [109.028503, 149.0], [109.065102, 196.0], [111.044502, 287.0], [113.023598, 168.0], [113.059898, 206.0], [115.038902, 219.0], [121.065102, 177.0], [123.044296, 241.0], [123.080399, 141.0], [125.023399, 186.0], [125.059998, 252.0], [127.075401, 120.0], [129.018295, 115.0], [135.0802, 120.0], [137.060394, 223.0], [139.075897, 185.0], [141.054901, 160.0], [143.034607, 142.0], [145.050903, 121.0], [165.055298, 129.0], [167.070007, 111.0], [193.086502, 118.0], [219.025803, 332.0], [219.053101, 392.0], [303.154694, 117.0], [317.107086, 188.0], [317.146301, 181.0], [325.130005, 188.0], [329.122314, 140.0], [343.140015, 150.0], [361.151306, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 200.9745 Da; putative annotation: N/A; putative formula: C6H5NO3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344400", "EXTRACTSCAN": "22861", "SCANS": "22861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-9230000000-8dff3be3d795b1c2e9b0"}, "peaks": [[51.3694, 86.0], [53.199299, 82.0], [57.062099, 87.0], [59.012402, 476.0], [65.7789, 81.0], [66.537201, 100.0], [68.451599, 80.0], [68.870697, 97.0], [71.012299, 218.0], [72.9916, 111.0], [73.822701, 112.0], [75.007301, 96.0], [83.7332, 94.0], [85.028099, 700.0], [87.007301, 126.0], [99.007202, 181.0], [103.002197, 115.0], [113.022903, 581.0], [217.977798, 999.0], [270.289886, 119.0], [311.257111, 119.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 427.4651 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P14:scan:16349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344401", "EXTRACTSCAN": "22862", "SCANS": "22862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0250090000-13b266afd0c8a392d521"}, "peaks": [[151.037292, 892.0], [237.2202, 611.0], [263.293915, 242.0], [294.177887, 999.0], [366.453003, 107.0], [399.536011, 107.0], [460.483002, 107.0], [550.516602, 456.0], [550.516602, 495.0], [550.516602, 563.0], [550.520325, 504.0], [550.967773, 107.0], [551.523682, 795.0], [551.654297, 262.0], [593.661621, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 62.0315 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344402", "EXTRACTSCAN": "22863", "SCANS": "22863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n1-9716050000-319cfd9792052e841d31"}, "peaks": [[59.012402, 269.0], [63.754398, 199.0], [71.012604, 394.0], [88.641701, 178.0], [88.903397, 208.0], [89.0233, 950.0], [90.922401, 203.0], [91.407303, 211.0], [99.007401, 380.0], [101.023201, 670.0], [112.983902, 241.0], [116.927101, 480.0], [149.044601, 513.0], [172.895096, 201.0], [190.9142, 242.0], [191.055099, 215.0], [283.108704, 314.0], [297.078888, 264.0], [309.079987, 327.0], [327.124207, 971.0], [339.123199, 557.0], [341.114288, 315.0], [503.157104, 219.0], [505.147797, 431.0], [519.243408, 999.0], [565.170227, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 130.0631 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344403", "EXTRACTSCAN": "22864", "SCANS": "22864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdw-9640000000-b4a066e051baac849ff0"}, "peaks": [[57.0336, 93.0], [59.012901, 496.0], [62.804401, 72.0], [69.033699, 108.0], [71.012802, 516.0], [72.992104, 520.0], [73.028503, 337.0], [75.007698, 266.0], [81.033798, 83.0], [83.013, 151.0], [83.049103, 79.0], [85.028397, 512.0], [87.007896, 412.0], [87.044296, 161.0], [89.023598, 74.0], [95.049103, 498.0], [96.044296, 78.0], [97.028297, 551.0], [99.007599, 131.0], [99.044403, 154.0], [101.0233, 429.0], [109.028503, 83.0], [111.044502, 156.0], [113.023804, 352.0], [115.002998, 83.0], [115.039299, 307.0], [123.044296, 269.0], [125.060097, 108.0], [127.039101, 123.0], [129.018707, 104.0], [131.034393, 99.0], [138.055801, 80.0], [139.039001, 174.0], [141.054993, 157.0], [157.0504, 217.0], [163.060898, 364.0], [167.0345, 123.0], [167.886597, 72.0], [177.077805, 90.0], [181.050705, 85.0], [185.045593, 190.0], [201.076508, 415.0], [221.155106, 114.0], [225.615204, 137.0], [225.636398, 110.0], [249.088104, 98.0], [249.122498, 159.0], [275.111694, 201.0], [293.087097, 389.0], [293.121887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 270.183 Da; putative annotation: N/A; putative formula: C15H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_A11_529:scan:1680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344404", "EXTRACTSCAN": "22865", "SCANS": "22865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-7790000000-a01d672e03b5979ec0e6"}, "peaks": [[51.516701, 101.0], [52.050098, 115.0], [54.2682, 96.0], [57.033901, 212.0], [58.084099, 101.0], [59.013302, 101.0], [67.970001, 119.0], [71.013496, 144.0], [72.951401, 120.0], [79.691399, 114.0], [84.492302, 107.0], [95.307198, 112.0], [99.008301, 157.0], [126.897697, 149.0], [129.019501, 832.0], [152.882294, 145.0], [176.619202, 130.0], [177.040298, 291.0], [195.354401, 130.0], [225.149307, 244.0], [243.160706, 536.0], [247.138199, 125.0], [287.186401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 648.2163 Da; putative annotation: Maltotetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:5354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344405", "EXTRACTSCAN": "22866", "SCANS": "22866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9516010100-9ed10e29cb367111d595"}, "peaks": [[59.0131, 149.0], [71.011902, 226.0], [71.012497, 530.0], [71.0131, 864.0], [71.013603, 999.0], [71.014198, 693.0], [71.014801, 348.0], [72.991798, 139.0], [72.992401, 182.0], [72.992996, 169.0], [85.029404, 157.0], [89.024002, 166.0], [89.024803, 176.0], [101.0224, 222.0], [101.023399, 478.0], [101.024399, 543.0], [101.025299, 374.0], [101.026299, 155.0], [125.314102, 136.0], [179.052994, 172.0], [179.055298, 258.0], [179.057495, 270.0], [179.059799, 202.0], [221.061401, 189.0], [221.064499, 275.0], [221.067596, 283.0], [221.070694, 207.0], [304.052795, 137.0], [323.088898, 202.0], [323.094513, 463.0], [323.099915, 525.0], [323.105499, 352.0], [323.110992, 161.0], [341.1026, 201.0], [341.108612, 230.0], [341.114594, 187.0], [365.965698, 139.0], [383.111115, 203.0], [383.118195, 270.0], [383.125305, 249.0], [383.132385, 156.0], [401.467407, 141.0], [545.160095, 196.0], [545.17218, 241.0], [545.184204, 204.0], [740.38208, 147.0], [740.401184, 207.0], [740.420288, 209.0], [740.439392, 155.0], [785.381409, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 321.0246 Da; putative annotation: N/A; putative formula: C13H11N3O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_37_Top10_posneg:scan:677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344406", "EXTRACTSCAN": "22867", "SCANS": "22867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7690000000-edbefa93c64904d2c26f"}, "peaks": [[71.012901, 125.0], [71.0131, 257.0], [71.013397, 398.0], [71.013702, 404.0], [71.014, 259.0], [71.014297, 122.0], [72.992302, 119.0], [72.992599, 203.0], [72.992897, 264.0], [72.993202, 204.0], [72.9935, 118.0], [85.028503, 119.0], [85.028801, 282.0], [85.029198, 459.0], [85.029602, 525.0], [85.029999, 368.0], [85.030296, 196.0], [95.013901, 137.0], [95.014297, 108.0], [113.022903, 218.0], [113.023499, 503.0], [113.024002, 813.0], [113.024597, 893.0], [113.0252, 608.0], [113.025703, 317.0], [175.023499, 125.0], [175.024597, 175.0], [175.025696, 146.0], [193.033096, 131.0], [193.034393, 219.0], [193.035706, 261.0], [193.037003, 189.0], [216.056503, 198.0], [216.058105, 300.0], [216.059601, 285.0], [216.061096, 180.0], [260.042206, 119.0], [260.044189, 399.0], [260.046204, 722.0], [260.048187, 999.0], [260.050201, 841.0], [260.052185, 508.0], [260.054199, 202.0], [294.031189, 130.0], [294.0336, 241.0], [294.036011, 343.0], [294.038391, 299.0], [294.040802, 182.0], [514.283508, 121.0], [514.289124, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 126.9143 Da; putative annotation: N/A; putative formula: H2NO-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344407", "EXTRACTSCAN": "22868", "SCANS": "22868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9610000000-bd73ae062742e8d85633"}, "peaks": [[57.033501, 59.0], [59.012798, 439.0], [71.012802, 526.0], [72.992104, 139.0], [73.028503, 165.0], [75.007797, 261.0], [78.958, 103.0], [80.964203, 56.0], [81.033501, 37.0], [83.012802, 51.0], [85.028503, 612.0], [87.007698, 495.0], [89.023399, 293.0], [95.012703, 133.0], [96.959198, 78.0], [96.968597, 43.0], [97.028503, 57.0], [99.007797, 180.0], [99.044197, 38.0], [101.023399, 206.0], [103.002701, 111.0], [103.919197, 52.0], [109.028603, 36.0], [111.007797, 64.0], [111.018997, 67.0], [112.984802, 45.0], [113.023499, 999.0], [115.0028, 66.0], [115.039299, 40.0], [117.018303, 91.0], [127.039398, 55.0], [129.018295, 121.0], [131.034195, 70.0], [143.034195, 92.0], [161.044907, 66.0], [163.060699, 109.0], [175.024307, 120.0], [191.055801, 43.0], [193.035202, 87.0], [193.071396, 209.0], [210.768402, 38.0], [247.999298, 92.0], [261.061707, 117.0], [279.072388, 51.0], [291.109009, 44.0], [292.996704, 48.0], [293.088409, 49.0], [294.004395, 40.0], [337.076599, 95.0], [337.111603, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of YP2278000 - 40.0 eV (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S1_W1:scan:1823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344408", "EXTRACTSCAN": "22869", "SCANS": "22869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vi-0900000000-549a23a99be784ea408b"}, "peaks": [[65.039597, 40.0], [107.050903, 999.0], [118.040802, 538.0], [119.049698, 918.0], [163.040695, 854.0], [178.088303, 396.0], [180.067993, 698.0], [222.076996, 74.0], [222.0896, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 162.053 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344409", "EXTRACTSCAN": "22870", "SCANS": "22870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-4910000000-d41d046bca8bfc21966d"}, "peaks": [[51.412102, 149.0], [59.012699, 392.0], [62.505699, 154.0], [64.885399, 160.0], [73.028, 184.0], [73.923103, 158.0], [79.771698, 156.0], [86.023499, 257.0], [89.0233, 299.0], [100.039497, 207.0], [101.023102, 333.0], [105.431801, 160.0], [112.039299, 414.0], [128.034302, 999.0], [128.043396, 189.0], [130.050003, 357.0], [142.049606, 467.0], [160.060394, 318.0], [220.082108, 275.0], [248.946198, 168.0], [267.701385, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 196.0854 Da; putative annotation: N/A; putative formula: C9H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:6228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344410", "EXTRACTSCAN": "22871", "SCANS": "22871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-9442000000-d21cef25259f5e1fdca1"}, "peaks": [[59.012901, 104.0], [61.987301, 62.0], [66.925903, 61.0], [71.012802, 393.0], [72.008003, 189.0], [73.028297, 102.0], [74.023598, 318.0], [85.028297, 207.0], [87.0075, 96.0], [88.0392, 127.0], [89.0177, 83.0], [89.023399, 999.0], [97.307999, 52.0], [99.007103, 60.0], [101.023201, 63.0], [111.007599, 208.0], [128.033997, 147.0], [130.085999, 135.0], [130.654999, 70.0], [131.033905, 228.0], [148.281494, 79.0], [151.025696, 88.0], [168.066299, 87.0], [181.096802, 78.0], [191.081802, 225.0], [199.107697, 128.0], [208.097305, 143.0], [221.3573, 87.0], [221.380493, 70.0], [243.098404, 541.0], [252.650406, 57.0], [283.130188, 352.0], [287.123199, 166.0], [299.092896, 58.0], [301.158997, 146.0], [306.192108, 81.0], [315.174591, 100.0], [317.099304, 121.0], [327.153107, 76.0], [330.94101, 61.0], [345.109802, 267.0], [345.190704, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 676.3516 Da; putative annotation: N/A; putative formula: C35H48N8O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1341.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_GG7_01_8343:scan:365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344411", "EXTRACTSCAN": "22872", "SCANS": "22872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0943704003-aabf86ae4d64b5f4cd0f"}, "peaks": [[89.025597, 42.0], [95.014503, 12.0], [99.010101, 22.0], [101.025002, 72.0], [113.025398, 128.0], [119.035301, 81.0], [125.024803, 100.0], [131.035294, 78.0], [137.025696, 13.0], [143.0354, 26.0], [159.029495, 14.0], [161.0457, 204.0], [179.056305, 192.0], [203.054199, 12.0], [221.067307, 516.0], [222.071106, 35.0], [263.078186, 213.0], [264.082489, 13.0], [323.100891, 34.0], [329.087799, 23.0], [341.110107, 36.0], [365.109497, 21.0], [383.120209, 536.0], [384.12619, 40.0], [423.324402, 15.0], [439.321014, 17.0], [467.140015, 104.0], [467.316895, 11.0], [468.142914, 17.0], [485.156799, 40.0], [485.328094, 999.0], [486.331207, 157.0], [499.35321, 17.0], [527.154419, 13.0], [527.340881, 29.0], [569.35083, 74.0], [570.356995, 16.0], [647.20459, 454.0], [647.381897, 178.0], [648.210022, 77.0], [648.381226, 25.0], [869.454529, 31.0], [953.476318, 442.0], [954.479309, 145.0], [955.480225, 24.0], [1133.537354, 441.0], [1134.545166, 180.0], [1135.547852, 35.0], [1295.585938, 28.0], [1296.604126, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 306.027 Da; putative annotation: N/A; putative formula: C7H16O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344412", "EXTRACTSCAN": "22873", "SCANS": "22873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6910000000-d9cfd3314e3dc008343b"}, "peaks": [[59.014, 161.0], [68.116302, 50.0], [71.013901, 446.0], [85.029404, 371.0], [89.024696, 198.0], [92.631203, 52.0], [95.014099, 147.0], [101.024696, 140.0], [113.024597, 999.0], [119.034897, 80.0], [133.876602, 46.0], [138.610703, 53.0], [143.035202, 155.0], [161.045807, 385.0], [179.050797, 109.0], [189.873901, 59.0], [202.869003, 48.0], [221.048904, 69.0], [223.348099, 53.0], [247.671204, 49.0], [248.063004, 65.0], [279.323303, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 95.9368 Da; putative annotation: N/A; putative formula: H2P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegc:scan:1822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344413", "EXTRACTSCAN": "22874", "SCANS": "22874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-c07c0597be772ea6985f"}, "peaks": [[51.8801, 27.0], [55.671902, 27.0], [56.9953, 999.0], [58.0056, 180.0], [58.056999, 25.0], [59.013401, 266.0], [59.984901, 133.0], [60.992599, 368.0], [61.787399, 28.0], [64.8899, 24.0], [65.002899, 75.0], [68.834999, 27.0], [71.013603, 153.0], [72.992798, 314.0], [73.759201, 25.0], [84.023499, 32.0], [85.381699, 29.0], [89.024498, 437.0], [91.040001, 385.0], [107.050301, 33.0], [114.958199, 36.0], [114.965103, 71.0], [122.117203, 31.0], [122.967697, 125.0], [124.010696, 32.0], [140.977997, 65.0], [153.205307, 32.0], [154.966797, 27.0], [180.572403, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ACETIC ACID (delta mass: 131.0226 Da; putative annotation: N/A; putative formula: C5H9NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:2149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344414", "EXTRACTSCAN": "22875", "SCANS": "22875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-4960000000-cc136866ca49dc76dbf5"}, "peaks": [[59.014702, 200.0], [61.986801, 599.0], [66.027298, 171.0], [75.003899, 200.0], [80.959999, 200.0], [84.0401, 171.0], [85.011703, 200.0], [88.011597, 171.0], [94.0298, 171.0], [96.954903, 200.0], [99.006897, 200.0], [101.061897, 171.0], [111.002701, 171.0], [114.983803, 200.0], [122.977303, 200.0], [125.027397, 200.0], [130.082596, 200.0], [135.0289, 171.0], [136.0466, 200.0], [137.022095, 200.0], [139.033096, 200.0], [142.038696, 171.0], [143.057205, 171.0], [147.043304, 171.0], [150.051102, 171.0], [154.985397, 171.0], [155.137604, 171.0], [157.086807, 200.0], [159.0569, 171.0], [160.2556, 171.0], [161.0233, 171.0], [163.044907, 171.0], [165.050095, 200.0], [173.117905, 200.0], [174.062195, 200.0], [177.114502, 200.0], [179.003006, 200.0], [185.062897, 200.0], [209.094406, 200.0], [213.059692, 200.0], [223.053802, 200.0], [235.059799, 200.0], [237.0896, 599.0], [244.950699, 200.0], [257.053497, 200.0], [259.074188, 999.0], [261.102692, 400.0], [269.146088, 200.0], [286.98291, 200.0], [305.072815, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 94.0077 Da; putative annotation: N/A; putative formula: C4H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_13_T10_NEG:scan:3450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344415", "EXTRACTSCAN": "22876", "SCANS": "22876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9502000000-946081749da65e4ffc69"}, "peaks": [[59.012501, 336.0], [59.012901, 583.0], [59.013401, 735.0], [59.013802, 550.0], [59.014198, 307.0], [69.033699, 197.0], [69.034203, 349.0], [69.034798, 213.0], [71.012299, 411.0], [71.012901, 724.0], [71.013496, 964.0], [71.014, 769.0], [71.014603, 449.0], [72.992599, 176.0], [72.993202, 180.0], [85.027702, 209.0], [85.028503, 386.0], [85.029198, 537.0], [85.0299, 444.0], [85.030701, 256.0], [87.0084, 186.0], [87.009102, 183.0], [89.023102, 331.0], [89.023903, 547.0], [89.024696, 579.0], [89.025497, 382.0], [89.026299, 189.0], [97.029503, 204.0], [97.030403, 176.0], [101.022797, 303.0], [101.023697, 505.0], [101.024696, 593.0], [101.025597, 416.0], [101.026604, 217.0], [111.019203, 217.0], [111.020302, 348.0], [111.0214, 183.0], [115.017998, 296.0], [115.019096, 634.0], [115.020302, 996.0], [115.0215, 999.0], [115.022697, 636.0], [115.023804, 297.0], [157.0327, 184.0], [305.092285, 234.0], [305.09729, 521.0], [305.102386, 832.0], [305.107391, 847.0], [305.112488, 539.0], [305.117493, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 360.0832 Da; putative annotation: N/A; putative formula: C15H8N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_11_HILICneg:scan:13158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344416", "EXTRACTSCAN": "22877", "SCANS": "22877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ukl-9304060000-02748ee265f55395388e"}, "peaks": [[44.6493, 210.0], [50.409199, 224.0], [59.014198, 460.0], [71.014099, 412.0], [71.032799, 222.0], [71.759399, 272.0], [89.024902, 459.0], [165.713699, 220.0], [179.0569, 229.0], [186.892303, 226.0], [190.337097, 217.0], [262.89621, 211.0], [341.110809, 395.0], [342.112091, 466.0], [361.2995, 238.0], [404.802704, 243.0], [504.166412, 999.0], [519.555786, 257.0], [538.137512, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 274.1206 Da; putative annotation: N/A; putative formula: C16H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344417", "EXTRACTSCAN": "22878", "SCANS": "22878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9420300000-568488766bdfbcc85717"}, "peaks": [[50.444698, 236.0], [57.0336, 373.0], [59.012901, 639.0], [59.9814, 202.0], [63.782799, 208.0], [71.012901, 325.0], [72.992203, 342.0], [73.028297, 938.0], [79.313202, 233.0], [83.013, 252.0], [83.049202, 268.0], [85.028503, 398.0], [87.007599, 305.0], [87.044098, 237.0], [97.028503, 276.0], [101.023399, 329.0], [109.028397, 281.0], [113.023003, 375.0], [114.1642, 249.0], [163.076599, 243.0], [173.097702, 220.0], [174.415604, 197.0], [180.064804, 215.0], [180.089905, 206.0], [196.655502, 214.0], [200.675293, 241.0], [213.127594, 289.0], [215.106506, 215.0], [225.828995, 423.0], [273.112793, 235.0], [285.112213, 285.0], [365.058685, 277.0], [391.178314, 277.0], [410.543213, 271.0], [437.138611, 776.0], [437.19809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 264.1 Da; putative annotation: N/A; putative formula: C14H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344418", "EXTRACTSCAN": "22879", "SCANS": "22879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-9642100000-e0a6591da79b9f69109c"}, "peaks": [[57.033699, 160.0], [59.012901, 570.0], [71.012901, 346.0], [72.992401, 592.0], [73.028397, 882.0], [75.007698, 327.0], [83.013, 155.0], [85.028397, 373.0], [87.007698, 545.0], [87.044098, 236.0], [95.049301, 254.0], [97.028702, 303.0], [97.065201, 157.0], [99.007599, 196.0], [99.044296, 284.0], [101.023697, 207.0], [109.028702, 281.0], [109.065201, 213.0], [111.044601, 231.0], [113.024002, 288.0], [113.059799, 223.0], [115.039101, 206.0], [121.0653, 264.0], [123.044197, 244.0], [125.022797, 218.0], [135.080902, 187.0], [137.060104, 270.0], [149.060699, 217.0], [151.039307, 169.0], [161.0961, 236.0], [177.056107, 146.0], [179.070908, 161.0], [187.076004, 195.0], [193.085999, 199.0], [203.107697, 176.0], [205.0867, 232.0], [218.9552, 999.0], [229.123398, 146.0], [245.117203, 187.0], [247.098206, 169.0], [257.118988, 192.0], [261.114014, 182.0], [263.091614, 212.0], [291.123993, 147.0], [303.152496, 218.0], [305.139801, 157.0], [349.129791, 224.0], [381.1521, 506.0], [391.139313, 149.0], [427.15799, 814.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 86.0369 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_012:scan:477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344419", "EXTRACTSCAN": "22880", "SCANS": "22880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9600000000-d8eb61ac140f2126d7fc"}, "peaks": [[57.033501, 256.0], [59.012699, 397.0], [71.012604, 342.0], [73.028198, 184.0], [85.028397, 233.0], [87.007103, 999.0], [101.021797, 128.0], [101.939301, 288.0], [129.017303, 189.0], [147.903793, 161.0], [149.337097, 152.0], [151.044693, 115.0], [162.892395, 297.0], [163.897903, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 706.2684 Da; putative annotation: N/A; putative formula: C31H46O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1051.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344420", "EXTRACTSCAN": "22881", "SCANS": "22881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0902020000-153cc686053f5adf1df0"}, "peaks": [[101.023499, 51.0], [110.589798, 38.0], [113.023003, 55.0], [125.023399, 150.0], [135.044098, 90.0], [146.036407, 161.0], [149.059906, 292.0], [161.023407, 60.0], [161.046707, 57.0], [161.059906, 412.0], [164.046097, 57.0], [165.054703, 446.0], [166.063004, 106.0], [167.070404, 316.0], [173.513794, 52.0], [173.536407, 360.0], [173.587799, 48.0], [177.055099, 78.0], [179.054703, 194.0], [179.070496, 780.0], [221.080002, 112.0], [275.018311, 68.0], [300.997711, 132.0], [315.122711, 119.0], [327.122803, 719.0], [345.133301, 214.0], [447.714111, 54.0], [525.196777, 999.0], [526.201416, 129.0], [895.643188, 61.0], [933.09198, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 132.0573 Da; putative annotation: N/A; putative formula: C9H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_E:scan:824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344421", "EXTRACTSCAN": "22882", "SCANS": "22882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tj-9480000000-6d98a0724a33a244d1eb"}, "peaks": [[59.013, 367.0], [65.706802, 59.0], [71.013199, 410.0], [72.992599, 93.0], [73.028999, 66.0], [74.4366, 49.0], [75.008102, 999.0], [78.677902, 60.0], [79.956596, 85.0], [80.9646, 96.0], [81.033997, 110.0], [85.0289, 695.0], [87.008202, 275.0], [89.023697, 60.0], [90.985603, 51.0], [113.0243, 631.0], [126.055901, 120.0], [145.2043, 54.0], [149.060699, 306.0], [151.483994, 61.0], [166.923599, 67.0], [169.032104, 72.0], [185.118103, 82.0], [192.991501, 75.0], [195.102097, 91.0], [212.002701, 695.0], [217.051193, 99.0], [229.018204, 712.0], [229.145004, 106.0], [230.021301, 79.0], [230.176407, 90.0], [237.077194, 81.0], [250.011597, 121.0], [254.104202, 118.0], [255.134293, 71.0], [255.405106, 87.0], [297.098785, 916.0], [297.132812, 139.0], [297.171295, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Naphthoresorcinol (delta mass: 89.0111 Da; putative annotation: N/A; putative formula: C2H3NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:1168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344422", "EXTRACTSCAN": "22883", "SCANS": "22883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc9-0930000000-09df5b0bccd177b6dd1d"}, "peaks": [[51.318501, 15.0], [58.028801, 50.0], [66.380501, 17.0], [71.012901, 24.0], [72.007797, 21.0], [85.039902, 23.0], [96.008102, 50.0], [112.0028, 144.0], [115.054298, 999.0], [118.387901, 16.0], [121.028397, 42.0], [124.003304, 23.0], [125.010902, 37.0], [129.518707, 19.0], [131.049393, 58.0], [131.541, 19.0], [135.044296, 128.0], [136.048004, 60.0], [142.064896, 25.0], [143.049301, 132.0], [158.037292, 44.0], [158.060501, 66.0], [159.044296, 496.0], [160.040497, 23.0], [174.055893, 40.0], [175.039398, 69.0], [178.050201, 132.0], [184.040298, 81.0], [186.055405, 93.0], [187.020294, 17.0], [187.039398, 742.0], [202.050507, 536.0], [203.035095, 99.0], [224.5271, 24.0], [230.045303, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 104.0108 Da; putative annotation: N/A; putative formula: C3H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_B3:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344423", "EXTRACTSCAN": "22884", "SCANS": "22884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1009-9610000000-552b8961e6de74ad197b"}, "peaks": [[55.4184, 209.0], [55.870399, 178.0], [56.443501, 180.0], [59.013199, 999.0], [65.322197, 212.0], [67.728104, 217.0], [71.013298, 306.0], [73.3433, 197.0], [75.267403, 204.0], [85.029503, 237.0], [89.024101, 591.0], [95.3479, 308.0], [101.024399, 502.0], [103.002899, 228.0], [119.035004, 364.0], [154.026901, 614.0], [169.050903, 947.0], [210.565506, 236.0], [211.7211, 242.0], [288.061615, 271.0], [398.963104, 265.0], [504.980194, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 248.1058 Da; putative annotation: N/A; putative formula: C15H20O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F5_neg_2:scan:1707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344424", "EXTRACTSCAN": "22885", "SCANS": "22885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9530100000-ed50d3acd9762b9b8e73"}, "peaks": [[57.0336, 245.0], [59.012901, 373.0], [59.436401, 193.0], [59.469002, 165.0], [60.442799, 153.0], [68.9375, 142.0], [71.012802, 222.0], [71.747299, 152.0], [72.992203, 421.0], [73.028603, 416.0], [75.007797, 173.0], [83.049004, 219.0], [85.019699, 162.0], [85.028397, 286.0], [87.007698, 363.0], [97.028297, 233.0], [99.044296, 203.0], [101.023697, 281.0], [109.029099, 195.0], [111.0438, 207.0], [113.0233, 192.0], [116.048103, 164.0], [116.927902, 182.0], [138.055695, 191.0], [139.038895, 213.0], [149.059692, 201.0], [151.0392, 179.0], [163.074707, 193.0], [165.054993, 211.0], [167.069504, 150.0], [191.070099, 182.0], [219.026993, 441.0], [219.053101, 999.0], [303.132996, 222.0], [439.166107, 249.0], [485.171387, 648.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 285.239 Da; putative annotation: N/A; putative formula: C11H27N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:23_Lab_33_A_Neg_MS2_3_28_07_2021:scan:3312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344425", "EXTRACTSCAN": "22886", "SCANS": "22886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390100000-12888dc329ef0d428906"}, "peaks": [[101.001198, 250.0], [119.058998, 250.0], [135.053802, 250.0], [151.051498, 250.0], [153.057098, 250.0], [164.893005, 250.0], [164.985992, 250.0], [167.327301, 250.0], [169.060898, 250.0], [169.088806, 250.0], [170.978195, 250.0], [182.982101, 250.0], [182.987701, 250.0], [184.675598, 250.0], [185.086197, 250.0], [193.085205, 250.0], [201.687805, 250.0], [227.814499, 250.0], [236.083405, 250.0], [237.0784, 250.0], [241.125595, 250.0], [249.222794, 250.0], [254.121201, 250.0], [255.098099, 250.0], [255.230194, 500.0], [255.233398, 999.0], [256.085114, 250.0], [256.089996, 250.0], [256.104706, 250.0], [256.125885, 250.0], [256.232086, 500.0], [256.237, 749.0], [256.241913, 749.0], [256.8237, 250.0], [257.100189, 250.0], [257.23111, 250.0], [257.232697, 250.0], [257.23761, 749.0], [257.244202, 999.0], [258.238586, 500.0], [477.354614, 250.0], [478.298096, 250.0], [483.269714, 250.0], [493.333008, 250.0], [495.290894, 250.0], [495.306793, 250.0], [495.331787, 500.0], [541.33783, 500.0], [541.370972, 250.0], [541.375671, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 226.1945 Da; putative annotation: N/A; putative formula: C14H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:2353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344426", "EXTRACTSCAN": "22887", "SCANS": "22887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9750800000-841ccf25673835985a0c"}, "peaks": [[57.034401, 29.0], [59.013699, 100.0], [71.013901, 190.0], [72.993202, 51.0], [75.008797, 288.0], [85.029503, 216.0], [87.008797, 73.0], [89.024597, 40.0], [95.013901, 37.0], [99.008904, 49.0], [100.004097, 343.0], [103.003601, 16.0], [111.019997, 20.0], [113.024498, 349.0], [115.0037, 18.0], [117.019203, 19.0], [129.019501, 19.0], [139.004196, 13.0], [157.014297, 28.0], [175.025497, 30.0], [186.016296, 20.0], [221.155594, 47.0], [225.186096, 66.0], [231.013504, 16.0], [234.999207, 24.0], [243.196701, 287.0], [244.199799, 37.0], [255.006104, 49.0], [266.986694, 23.0], [275.013, 39.0], [283.110107, 27.0], [294.982086, 21.0], [295.018585, 17.0], [401.218689, 27.0], [419.229706, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 336.0111 Da; putative annotation: N/A; putative formula: C12H4N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344427", "EXTRACTSCAN": "22888", "SCANS": "22888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdw-5941000000-c7348a3cb095752dae65"}, "peaks": [[54.157001, 81.0], [55.054501, 76.0], [57.419498, 99.0], [59.013199, 281.0], [62.5728, 84.0], [66.506203, 99.0], [71.013298, 308.0], [72.248703, 103.0], [80.816498, 113.0], [81.708, 93.0], [87.0084, 148.0], [88.427597, 95.0], [89.024101, 779.0], [93.034302, 393.0], [99.045502, 106.0], [101.0242, 397.0], [111.045097, 293.0], [113.0243, 133.0], [119.050201, 110.0], [125.0243, 177.0], [131.035004, 179.0], [133.014206, 203.0], [137.0242, 209.0], [144.827698, 97.0], [149.045593, 371.0], [150.712997, 112.0], [173.045502, 999.0], [189.018997, 178.0], [190.057098, 115.0], [191.035797, 203.0], [191.055893, 581.0], [193.014008, 203.0], [197.865402, 114.0], [200.056595, 156.0], [209.297302, 110.0], [217.014404, 237.0], [222.297302, 117.0], [235.024902, 278.0], [247.046204, 299.0], [249.039795, 670.0], [265.831696, 123.0], [275.019196, 166.0], [278.367798, 102.0], [300.997986, 299.0], [302.233093, 115.0], [304.007812, 120.0], [310.358704, 116.0], [358.307892, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 279.131 Da; putative annotation: N/A; putative formula: C11H21NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344428", "EXTRACTSCAN": "22889", "SCANS": "22889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-1910000000-86cc13ca857438ffa1a4"}, "peaks": [[51.808399, 17.0], [53.841702, 17.0], [59.013199, 20.0], [71.013397, 47.0], [73.028999, 59.0], [75.008301, 38.0], [85.029198, 29.0], [86.230202, 23.0], [89.024002, 46.0], [93.034401, 198.0], [96.969498, 28.0], [101.0243, 61.0], [102.214996, 20.0], [102.5047, 20.0], [103.0037, 41.0], [111.045303, 127.0], [112.049004, 23.0], [113.024498, 65.0], [115.0037, 110.0], [116.0718, 149.0], [119.035103, 21.0], [128.035507, 28.0], [129.019608, 33.0], [131.451294, 25.0], [133.014404, 647.0], [134.017899, 39.0], [135.0298, 105.0], [137.024399, 33.0], [143.035095, 32.0], [155.035095, 86.0], [157.478195, 23.0], [161.0457, 31.0], [165.040497, 49.0], [173.045502, 587.0], [177.019394, 139.0], [179.034805, 38.0], [188.092804, 61.0], [191.056107, 999.0], [192.059799, 66.0], [193.014496, 39.0], [202.998505, 35.0], [221.009201, 104.0], [246.988205, 275.0], [256.810608, 25.0], [263.019989, 35.0], [297.121002, 25.0], [300.444885, 24.0], [304.102814, 21.0], [323.967712, 22.0], [444.608795, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 524.123 Da; putative annotation: N/A; putative formula: C30H24N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_9_HILICneg:scan:14297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344429", "EXTRACTSCAN": "22890", "SCANS": "22890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2922020000-32137a54b7c8700a378b"}, "peaks": [[59.014198, 276.0], [71.014297, 213.0], [73.029701, 190.0], [89.024696, 350.0], [101.024399, 664.0], [119.035797, 182.0], [161.0457, 999.0], [162.049194, 348.0], [163.0513, 303.0], [179.057297, 454.0], [195.849792, 144.0], [221.066696, 328.0], [222.070694, 167.0], [224.113998, 138.0], [289.144196, 147.0], [341.108002, 155.0], [343.115814, 153.0], [383.119812, 217.0], [384.120514, 169.0], [385.127411, 320.0], [547.17688, 548.0], [565.322205, 158.0], [589.192871, 294.0], [705.2099, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 475.3661 Da; putative annotation: N/A; putative formula: C29H49NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "654.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D5:scan:1941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344430", "EXTRACTSCAN": "22891", "SCANS": "22891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-9610010000-d7ffef125da9253a46aa"}, "peaks": [[59.013302, 649.0], [60.5359, 254.0], [68.341698, 279.0], [72.722504, 302.0], [87.492302, 304.0], [89.0243, 999.0], [101.025002, 346.0], [113.024696, 406.0], [114.630096, 332.0], [172.238602, 321.0], [178.320099, 321.0], [179.056198, 416.0], [262.770203, 359.0], [594.05957, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 87.9799 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092114:Chabo_12_neg:scan:354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344431", "EXTRACTSCAN": "22892", "SCANS": "22892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0930000000-d8ae41ca81b2b2625e9b"}, "peaks": [[80.964699, 18.0], [118.066299, 14.0], [120.045502, 25.0], [134.061401, 10.0], [162.020401, 17.0], [162.056198, 999.0], [162.091599, 18.0], [206.045807, 289.0], [206.079193, 34.0], [250.037094, 77.0], [250.072296, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 85.0376 Da; putative annotation: N/A; putative formula: CH3N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344432", "EXTRACTSCAN": "22893", "SCANS": "22893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-3b98c7911f69e841b572"}, "peaks": [[53.860401, 11.0], [57.863201, 11.0], [85.343803, 11.0], [112.724899, 12.0], [128.035507, 72.0], [130.087204, 84.0], [156.030304, 25.0], [156.277206, 12.0], [171.184998, 13.0], [193.792694, 11.0], [202.068893, 13.0], [202.078796, 999.0], [203.082306, 158.0], [223.109406, 32.0], [241.120102, 24.0], [287.045685, 24.0], [287.125488, 45.0], [287.150299, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 5.4232 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S027:scan:4005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344433", "EXTRACTSCAN": "22894", "SCANS": "22894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-1e30e136a14d545027fd"}, "peaks": [[130.057098, 50.0], [154.061401, 54.0], [155.065201, 218.0], [171.064194, 633.0], [171.081802, 401.0], [172.071106, 999.0], [173.083496, 460.0], [174.962601, 144.0], [177.027206, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304667 14,15-Dehydro-16-epi-vincamine (delta mass: 82.1647 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project01_P_A_QC_NIST_L_002_NEG_09Dec16_Brandi-WCSH8002:scan:4811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344434", "EXTRACTSCAN": "22895", "SCANS": "22895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009100000-719c8d4f8a34ed518bd7"}, "peaks": [[255.547607, 11.0], [269.129089, 44.0], [283.07019, 31.0], [335.035492, 25.0], [343.324188, 13.0], [351.174408, 403.0], [365.351593, 98.0], [373.318909, 999.0], [373.985687, 39.0], [375.310608, 22.0], [389.294891, 21.0], [414.557312, 19.0], [415.163086, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_038:scan:1628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344435", "EXTRACTSCAN": "22896", "SCANS": "22896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-5900000000-822608c2656ff4cb5ea9"}, "peaks": [[57.033298, 685.0], [59.0126, 906.0], [69.033501, 243.0], [71.012802, 347.0], [72.991798, 852.0], [73.029099, 362.0], [75.007202, 292.0], [83.0494, 398.0], [85.027901, 594.0], [87.007103, 827.0], [87.0438, 255.0], [95.049004, 203.0], [97.028, 396.0], [97.0634, 341.0], [99.043999, 445.0], [101.023598, 206.0], [109.064796, 394.0], [111.044197, 482.0], [111.080002, 309.0], [113.022797, 369.0], [113.059196, 250.0], [115.037903, 299.0], [121.0653, 438.0], [123.043602, 428.0], [123.080299, 374.0], [125.059898, 418.0], [127.038498, 336.0], [133.065308, 221.0], [135.043198, 257.0], [135.079803, 543.0], [137.059998, 410.0], [137.093796, 294.0], [139.074905, 424.0], [147.079102, 255.0], [149.058807, 258.0], [149.0952, 999.0], [151.0746, 393.0], [153.053604, 369.0], [153.088806, 200.0], [165.089798, 495.0], [167.069199, 376.0], [167.105103, 310.0], [175.076797, 350.0], [175.109695, 745.0], [177.088898, 440.0], [193.085297, 524.0], [193.122299, 279.0], [219.103897, 255.0], [281.098999, 248.0], [343.106506, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 275.1527 Da; putative annotation: N/A; putative formula: C9H21N7OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01003_149-2:scan:1782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344436", "EXTRACTSCAN": "22897", "SCANS": "22897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0690000000-7cc606f94a50cf377b71"}, "peaks": [[59.7561, 16.0], [72.007401, 16.0], [84.007599, 16.0], [112.002701, 54.0], [113.010498, 382.0], [117.069397, 16.0], [128.033905, 13.0], [130.064697, 21.0], [144.029007, 51.0], [160.075806, 222.0], [172.075699, 13.0], [184.112503, 64.0], [186.055298, 131.0], [204.066101, 999.0], [216.065994, 23.0], [218.081802, 148.0], [236.092606, 147.0], [248.093002, 19.0], [364.105408, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 25.9953 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_099:scan:1493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344437", "EXTRACTSCAN": "22898", "SCANS": "22898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9410000000-10b641e9ac055c00cd73"}, "peaks": [[51.486099, 354.0], [55.504501, 300.0], [57.034, 561.0], [59.012798, 999.0], [71.012299, 318.0], [72.9925, 708.0], [73.028801, 392.0], [79.053596, 313.0], [85.028198, 384.0], [87.007301, 531.0], [95.050003, 339.0], [97.028099, 417.0], [99.043503, 377.0], [122.059601, 356.0], [138.055893, 516.0], [152.036301, 353.0], [161.094803, 299.0], [173.095505, 591.0], [179.737701, 344.0], [195.526596, 314.0], [199.109497, 348.0], [217.124893, 399.0], [279.13739, 366.0], [291.174286, 291.0], [315.184509, 297.0], [323.103607, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Zinterol (delta mass: 82.0848 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_Blank02:scan:7985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344438", "EXTRACTSCAN": "22899", "SCANS": "22899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0039400000-e45a587ed374c0c0d2cb"}, "peaks": [[217.072495, 247.0], [291.0513, 239.0], [299.14621, 95.0], [299.14621, 144.0], [299.148987, 208.0], [299.15451, 423.0], [299.973907, 53.0], [300.662292, 27.0], [359.145691, 315.0], [359.148712, 281.0], [359.151703, 159.0], [359.151703, 293.0], [359.151703, 999.0], [359.154785, 188.0], [359.157806, 271.0], [359.160797, 195.0], [359.272186, 53.0], [359.483002, 229.0], [360.158112, 232.0], [360.755402, 166.0], [361.168915, 249.0], [395.174713, 359.0], [413.334106, 237.0], [413.343811, 217.0], [413.346985, 256.0], [414.268097, 264.0], [414.365112, 27.0], [414.384491, 27.0], [417.190094, 286.0], [459.206909, 484.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tagatose (delta mass: 176.0094 Da; putative annotation: N/A; putative formula: C5H10N2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:1669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344439", "EXTRACTSCAN": "22900", "SCANS": "22900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5900000000-cedccc31f2b22666ff55"}, "peaks": [[51.956902, 13.0], [57.033199, 38.0], [58.028301, 14.0], [59.012501, 215.0], [59.0383, 12.0], [62.0317, 14.0], [64.992302, 12.0], [71.012398, 139.0], [72.991798, 24.0], [73.027901, 19.0], [73.381699, 12.0], [75.007401, 60.0], [77.4599, 14.0], [77.5924, 16.0], [83.695503, 15.0], [85.028099, 246.0], [87.007301, 68.0], [89.023102, 65.0], [95.012604, 72.0], [95.468102, 14.0], [99.007401, 107.0], [102.987602, 16.0], [103.002502, 33.0], [111.0438, 99.0], [113.023102, 232.0], [115.002403, 28.0], [117.017998, 58.0], [122.034599, 117.0], [123.811798, 17.0], [126.987602, 22.0], [129.017807, 16.0], [152.879501, 18.0], [164.033401, 100.0], [175.024002, 26.0], [179.056793, 999.0], [179.072906, 28.0], [287.077087, 77.0], [304.619598, 17.0], [309.058502, 21.0], [325.269104, 16.0], [355.090912, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 257.1421 Da; putative annotation: N/A; putative formula: C9H19N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344440", "EXTRACTSCAN": "22901", "SCANS": "22901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9710100000-734bca45bf194630b0ee"}, "peaks": [[54.923, 122.0], [59.012501, 436.0], [71.012497, 372.0], [72.9916, 198.0], [75.0075, 330.0], [85.028099, 589.0], [87.007301, 242.0], [95.012497, 223.0], [96.959, 131.0], [97.028397, 127.0], [99.007301, 295.0], [101.7043, 107.0], [113.023201, 694.0], [114.025902, 107.0], [121.028503, 373.0], [142.339798, 120.0], [152.107101, 999.0], [274.110291, 172.0], [274.144897, 338.0], [352.165405, 218.0], [441.553406, 142.0], [450.163391, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1234_Tetrahydro_Beta_carboline_carboxylic_acid (delta mass: 28.9087 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:123_p20_120min_VC_UR_Claudia_r1_DDA_NEG:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344441", "EXTRACTSCAN": "22902", "SCANS": "22902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-2aff195c24bbf82248bf"}, "peaks": [[55.171299, 400.0], [55.174801, 285.0], [55.180302, 605.0], [55.182899, 817.0], [55.186901, 412.0], [55.189301, 601.0], [55.191299, 441.0], [55.194302, 964.0], [55.197899, 320.0], [55.2019, 999.0], [55.2089, 589.0], [55.212101, 341.0], [55.215, 526.0], [55.219101, 590.0], [55.221401, 461.0], [55.2257, 501.0], [55.232601, 404.0], [55.236698, 337.0], [55.2425, 569.0], [55.254398, 570.0], [55.257702, 288.0], [55.266499, 472.0], [55.269402, 312.0], [55.2784, 340.0], [70.8741, 397.0], [70.879204, 395.0], [70.890701, 626.0], [70.897003, 316.0], [70.901802, 552.0], [70.912102, 296.0], [70.919899, 428.0], [70.928001, 279.0], [70.945999, 329.0], [70.957298, 337.0], [70.9618, 392.0], [70.978401, 345.0], [85.2351, 560.0], [94.383102, 388.0], [94.419296, 302.0], [94.477097, 303.0], [120.143501, 339.0], [131.815994, 287.0], [131.863602, 307.0], [131.926102, 289.0], [164.034698, 425.0], [196.896103, 358.0], [196.976395, 295.0], [197.039795, 289.0], [197.063705, 352.0], [200.189407, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 26.0161 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089361:DOM_Interlab_LC-MS_Lab32_neg_MS2_A15M_rep3:scan:265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344442", "EXTRACTSCAN": "22903", "SCANS": "22903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9810000000-bdfae7c2d0794e30c13b"}, "peaks": [[43.018799, 147.0], [44.998001, 487.0], [57.034401, 168.0], [59.013699, 391.0], [69.034302, 135.0], [71.013496, 235.0], [72.992699, 241.0], [73.029198, 221.0], [75.008698, 132.0], [79.957001, 86.0], [80.964897, 179.0], [83.013603, 62.0], [83.050201, 142.0], [85.029503, 222.0], [86.949699, 125.0], [87.0084, 999.0], [87.044998, 670.0], [95.050003, 97.0], [99.008698, 61.0], [99.045197, 98.0], [99.925598, 79.0], [101.024002, 153.0], [102.933601, 641.0], [111.044701, 85.0], [113.024002, 220.0], [113.060799, 263.0], [118.926804, 76.0], [129.055893, 142.0], [130.939606, 529.0], [130.9646, 65.0], [131.0289, 297.0], [131.034607, 636.0], [131.061096, 94.0], [139.039902, 266.0], [145.050705, 72.0], [147.0448, 83.0], [147.303497, 77.0], [147.312103, 101.0], [147.320801, 70.0], [156.955597, 209.0], [157.050598, 185.0], [158.970596, 147.0], [173.045502, 84.0], [175.019501, 246.0], [175.061798, 62.0], [201.039597, 134.0], [218.986099, 169.0], [219.008698, 102.0], [219.050507, 525.0], [219.087097, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 329.8195 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.876000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098335_n:scan:101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344443", "EXTRACTSCAN": "22904", "SCANS": "22904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-9510000000-aeb62b476390b4dcfaee"}, "peaks": [[50.028801, 89.0], [58.3036, 82.0], [59.012299, 161.0], [66.888199, 89.0], [71.012299, 191.0], [72.969498, 93.0], [89.022903, 185.0], [92.926498, 999.0], [94.923599, 253.0], [94.979401, 138.0], [96.958702, 233.0], [101.022797, 362.0], [102.956398, 97.0], [113.023102, 312.0], [161.044601, 298.0], [167.019806, 201.0], [172.654297, 119.0], [179.055603, 118.0], [186.406494, 121.0], [222.893295, 117.0], [260.873993, 168.0], [304.843414, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 136.089 Da; putative annotation: N/A; putative formula: C9H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344444", "EXTRACTSCAN": "22905", "SCANS": "22905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6933000000-cb043bd13537e457ea32"}, "peaks": [[57.0336, 114.0], [59.012798, 539.0], [71.012901, 155.0], [72.992203, 188.0], [73.028603, 271.0], [75.007797, 92.0], [83.012802, 152.0], [83.049301, 101.0], [85.028603, 311.0], [87.007797, 186.0], [87.044296, 99.0], [95.048897, 105.0], [97.028503, 110.0], [99.007896, 93.0], [99.044197, 114.0], [101.023499, 126.0], [101.059998, 105.0], [107.0494, 112.0], [109.065002, 134.0], [111.044197, 119.0], [113.023598, 132.0], [113.059898, 127.0], [115.038803, 236.0], [121.065201, 98.0], [123.044403, 163.0], [125.060204, 105.0], [127.039497, 92.0], [135.080597, 111.0], [137.060104, 98.0], [137.096405, 178.0], [139.0755, 105.0], [141.054703, 84.0], [149.060104, 100.0], [151.075897, 162.0], [153.091095, 334.0], [161.097198, 81.0], [165.090897, 103.0], [179.070801, 124.0], [181.086502, 427.0], [193.086807, 189.0], [211.097504, 314.0], [221.728806, 155.0], [225.112793, 167.0], [253.108597, 182.0], [255.123703, 112.0], [287.151001, 149.0], [299.112915, 176.0], [313.164398, 120.0], [331.139801, 999.0], [331.178314, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Fucitol (delta mass: 148.0639 Da; putative annotation: 3-Amino-3-(pyridin-4-yl)propanoic acid; putative formula: C8H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344445", "EXTRACTSCAN": "22906", "SCANS": "22906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1921000000-6c300b6a9639b02e3d57"}, "peaks": [[57.033501, 11.0], [59.012798, 31.0], [71.012703, 12.0], [72.992104, 41.0], [73.028503, 15.0], [85.028397, 15.0], [87.007698, 17.0], [89.023499, 37.0], [97.028397, 13.0], [99.044403, 10.0], [111.044502, 15.0], [121.064598, 12.0], [123.044502, 13.0], [125.059799, 10.0], [133.039993, 11.0], [137.059998, 11.0], [137.096207, 11.0], [149.059799, 12.0], [150.042801, 11.0], [151.075897, 13.0], [163.076202, 11.0], [163.112396, 11.0], [165.066406, 999.0], [165.091904, 17.0], [166.0504, 13.0], [177.091995, 11.0], [179.1073, 14.0], [193.085999, 10.0], [207.077698, 111.0], [207.1017, 19.0], [219.078995, 26.0], [237.088699, 82.0], [251.094101, 12.0], [269.140015, 17.0], [295.118988, 17.0], [313.092896, 74.0], [313.130402, 132.0], [313.166199, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 614.3808 Da; putative annotation: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-8a-carboxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; putative formula: C36H54O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1101.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:1800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344446", "EXTRACTSCAN": "22907", "SCANS": "22907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kjr-9510103000-ce1af62895308fa3bf9b"}, "peaks": [[55.668999, 84.0], [57.043701, 83.0], [58.865898, 88.0], [59.012501, 214.0], [68.623901, 97.0], [71.012398, 238.0], [73.028099, 243.0], [74.286301, 110.0], [75.007301, 780.0], [85.028198, 548.0], [101.023102, 649.0], [102.017197, 119.0], [112.984398, 147.0], [113.023003, 412.0], [114.730598, 100.0], [125.023102, 127.0], [205.071198, 149.0], [221.066193, 153.0], [455.3526, 384.0], [631.384827, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 942.5186 Da; putative annotation: 21,22,23-Trihydroxy-9,19-cyclolanost-24-en-3-yl hexopyranosyl-(1->2)-[hexopyranosyl-(1->3)]hexopyranoside; putative formula: C48H78O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1121.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344447", "EXTRACTSCAN": "22908", "SCANS": "22908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000005-52bc0e0f62f1e8814f59"}, "peaks": [[79.9571, 51.0], [82.369598, 38.0], [83.012497, 61.0], [85.028198, 168.0], [89.023399, 562.0], [95.013, 107.0], [97.028503, 64.0], [101.0233, 358.0], [113.0233, 501.0], [119.033501, 115.0], [128.635498, 39.0], [131.033905, 60.0], [142.025803, 63.0], [143.033905, 138.0], [149.044495, 55.0], [161.044907, 339.0], [166.450394, 48.0], [179.054993, 50.0], [182.171707, 45.0], [190.497803, 44.0], [199.064102, 40.0], [221.718704, 165.0], [274.994995, 46.0], [303.152893, 60.0], [553.387024, 55.0], [626.713928, 44.0], [751.463379, 169.0], [913.308716, 53.0], [913.517029, 999.0], [959.516724, 46.0], [1028.110596, 45.0], [1075.571533, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 152.0842 Da; putative annotation: 3-(2-Oxocyclohexyl)propanoic acid; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P28_NEG:scan:2043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344448", "EXTRACTSCAN": "22909", "SCANS": "22909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0900-9504000000-280bdc9ddcd0e16eea16"}, "peaks": [[55.0177, 96.0], [58.0047, 28.0], [59.0126, 838.0], [59.015701, 20.0], [62.055199, 11.0], [65.147003, 11.0], [66.363701, 13.0], [68.996803, 53.0], [69.033302, 28.0], [70.097397, 22.0], [71.012604, 206.0], [72.991699, 42.0], [75.419403, 12.0], [75.628197, 11.0], [77.220596, 11.0], [79.054001, 26.0], [80.455002, 11.0], [83.012604, 174.0], [85.028297, 27.0], [85.999702, 120.0], [87.007599, 30.0], [89.023399, 105.0], [95.085503, 93.0], [96.779503, 15.0], [97.064499, 12.0], [99.007599, 366.0], [101.023201, 290.0], [111.079803, 16.0], [113.0233, 34.0], [113.994698, 26.0], [115.038597, 96.0], [119.0336, 160.0], [125.0233, 25.0], [143.033707, 44.0], [146.279404, 13.0], [151.060593, 21.0], [155.070206, 38.0], [169.085999, 731.0], [169.100906, 20.0], [216.065903, 25.0], [217.037094, 12.0], [319.139404, 48.0], [320.078888, 20.0], [347.588287, 12.0], [363.129913, 62.0], [363.166687, 999.0], [363.213806, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 386.1581 Da; putative annotation: Massbank:PR309338 12:4+4O fatty acyl hexoside; putative formula: C18H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:4615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344449", "EXTRACTSCAN": "22910", "SCANS": "22910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5791210000-bbee092bb40665b52887"}, "peaks": [[52.098598, 42.0], [52.680199, 44.0], [52.8755, 43.0], [54.445, 45.0], [59.012901, 233.0], [60.413898, 42.0], [71.012802, 154.0], [89.023399, 318.0], [99.325897, 56.0], [101.023399, 140.0], [113.023201, 142.0], [119.033798, 164.0], [130.609406, 49.0], [135.116806, 67.0], [142.343307, 59.0], [151.537399, 49.0], [161.096405, 60.0], [179.055496, 79.0], [179.106796, 567.0], [218.899597, 49.0], [221.117294, 107.0], [221.840805, 65.0], [223.097107, 999.0], [244.720703, 47.0], [247.975006, 55.0], [249.629395, 52.0], [265.108704, 284.0], [296.566406, 53.0], [323.02771, 70.0], [325.12851, 116.0], [385.151886, 87.0], [403.159302, 341.0], [475.180908, 86.0], [505.192688, 217.0], [565.213806, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 138.0312 Da; putative annotation: Ascladiol Z; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344450", "EXTRACTSCAN": "22911", "SCANS": "22911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-384b5408138c6d735a44"}, "peaks": [[89.0214, 120.0], [89.022202, 211.0], [89.023003, 273.0], [89.023804, 206.0], [89.024597, 117.0], [101.021797, 194.0], [101.022797, 281.0], [101.023697, 242.0], [101.024696, 143.0], [109.027901, 124.0], [109.0289, 119.0], [119.033096, 130.0], [119.034302, 138.0], [137.020004, 377.0], [137.0215, 701.0], [137.023102, 999.0], [137.024597, 867.0], [137.026093, 525.0], [137.027603, 209.0], [151.038605, 142.0], [151.040405, 135.0], [153.015503, 189.0], [153.017303, 297.0], [153.019104, 299.0], [153.020905, 193.0], [154.024002, 172.0], [154.025803, 242.0], [154.027695, 208.0], [154.029495, 126.0], [155.0298, 158.0], [155.031693, 289.0], [155.033493, 403.0], [155.035294, 342.0], [155.037201, 205.0], [161.041702, 146.0], [161.043594, 234.0], [161.045502, 236.0], [161.047501, 151.0], [179.029297, 111.0], [179.031601, 194.0], [179.033905, 255.0], [179.036194, 199.0], [179.038406, 113.0], [179.052505, 134.0], [179.054794, 174.0], [179.057098, 138.0], [479.129395, 201.0], [479.139313, 279.0], [479.149292, 230.0], [479.15921, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 213.2011 Da; putative annotation: N/A; putative formula: C13H28NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344451", "EXTRACTSCAN": "22912", "SCANS": "22912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6918000000-3cef6a5d2d1e26a462c6"}, "peaks": [[50.372898, 97.0], [59.0135, 282.0], [61.574799, 117.0], [68.474701, 155.0], [68.986603, 137.0], [71.013702, 147.0], [72.992897, 210.0], [77.921402, 119.0], [85.029297, 362.0], [86.829803, 120.0], [107.653999, 125.0], [113.024399, 999.0], [114.027496, 378.0], [158.037399, 203.0], [166.343399, 132.0], [175.025101, 194.0], [193.035202, 272.0], [249.695099, 152.0], [266.822296, 163.0], [310.238495, 861.0], [328.247986, 196.0], [362.071198, 593.0], [370.262085, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Blood Group B Trisaccharide (delta mass: 60.015 Da; putative annotation: N/A; putative formula: CH4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:9937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344452", "EXTRACTSCAN": "22913", "SCANS": "22913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9507000000-2504ec810289168e0186"}, "peaks": [[50.787399, 62.0], [51.611, 61.0], [54.405102, 61.0], [55.191299, 70.0], [57.477501, 68.0], [59.013, 247.0], [59.521301, 65.0], [69.505302, 72.0], [70.263496, 64.0], [71.0131, 270.0], [73.028603, 83.0], [85.029099, 91.0], [85.032402, 79.0], [88.171097, 69.0], [89.024002, 508.0], [91.498703, 89.0], [91.912804, 104.0], [93.558403, 90.0], [101.0242, 165.0], [112.985802, 86.0], [113.024399, 129.0], [123.917999, 86.0], [125.0242, 119.0], [125.097099, 80.0], [135.539703, 77.0], [169.014099, 149.0], [181.087097, 169.0], [192.115204, 80.0], [195.833298, 82.0], [205.087708, 102.0], [296.907593, 71.0], [306.090302, 356.0], [314.983398, 72.0], [316.085785, 78.0], [321.113098, 999.0], [322.116608, 292.0], [440.898804, 93.0], [539.600098, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 353.9471 Da; putative annotation: N/A; putative formula: C16H2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:8684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344453", "EXTRACTSCAN": "22914", "SCANS": "22914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9703100000-b8d4c52f2e86630335bb"}, "peaks": [[59.013199, 999.0], [61.142502, 163.0], [62.327599, 156.0], [62.485401, 165.0], [63.336201, 165.0], [71.013298, 385.0], [72.416, 170.0], [83.279099, 192.0], [87.863998, 209.0], [89.024101, 677.0], [96.9599, 337.0], [101.0243, 367.0], [101.289398, 188.0], [107.595703, 204.0], [109.036697, 167.0], [109.714798, 174.0], [125.0243, 372.0], [130.0672, 203.0], [132.881302, 212.0], [138.792099, 199.0], [169.014297, 376.0], [176.725998, 208.0], [191.055801, 278.0], [305.848999, 210.0], [316.185486, 187.0], [323.51709, 211.0], [356.969696, 377.0], [377.578796, 262.0], [383.51239, 235.0], [426.974609, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLEACETATE (delta mass: 129.9614 Da; putative annotation: N/A; putative formula: H-1N6O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_A3_n:scan:19", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344454", "EXTRACTSCAN": "22915", "SCANS": "22915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1490000000-aa7198a59156267d7baa"}, "peaks": [[51.355999, 26.0], [64.828697, 29.0], [70.631897, 26.0], [77.277199, 29.0], [83.672302, 27.0], [87.9692, 32.0], [92.600098, 25.0], [142.049896, 100.0], [145.819397, 30.0], [146.9599, 58.0], [148.042603, 100.0], [165.824493, 30.0], [170.093002, 34.0], [171.688293, 31.0], [174.9552, 128.0], [190.053696, 232.0], [205.299805, 32.0], [223.342194, 31.0], [226.002594, 88.0], [234.861404, 31.0], [241.1763, 30.0], [246.011703, 188.0], [253.056198, 35.0], [273.167999, 30.0], [274.006989, 999.0], [274.021606, 62.0], [320.012512, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 62.9953 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344455", "EXTRACTSCAN": "22916", "SCANS": "22916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-9422000000-6839cb41f8b1a0ead681"}, "peaks": [[59.012798, 70.0], [61.987301, 384.0], [71.012802, 49.0], [89.023399, 999.0], [90.026703, 193.0], [101.0233, 46.0], [101.7174, 10.0], [113.023003, 12.0], [119.033997, 16.0], [128.034302, 98.0], [131.034103, 47.0], [132.037506, 22.0], [135.000198, 10.0], [146.044205, 10.0], [149.0448, 96.0], [150.048096, 33.0], [163.060303, 50.0], [164.063995, 22.0], [180.066299, 31.0], [181.070999, 133.0], [182.074097, 71.0], [185.056305, 12.0], [192.065796, 14.0], [198.125198, 28.0], [212.024597, 12.0], [212.056107, 18.0], [222.150406, 12.0], [224.057297, 45.0], [242.077805, 21.0], [242.083496, 16.0], [242.114594, 213.0], [242.150803, 193.0], [254.067398, 13.0], [284.126587, 15.0], [306.200989, 16.0], [313.114197, 141.0], [314.058411, 26.0], [314.11911, 235.0], [314.177002, 20.0], [344.923096, 12.0], [374.170105, 19.0], [404.13031, 44.0], [404.178192, 40.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\" (delta mass: 964.9934 Da; putative annotation: N/A; putative formula: C53H120N16O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1184.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_RA8_01_8258:scan:361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344456", "EXTRACTSCAN": "22917", "SCANS": "22917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0290000000-967b37374ee3acc23f72"}, "peaks": [[159.045303, 61.0], [160.052994, 293.0], [161.055801, 12.0], [175.075897, 79.0], [189.020493, 49.0], [191.074905, 10.0], [203.033493, 16.0], [204.042603, 133.0], [219.0672, 779.0], [220.071701, 43.0], [263.056793, 999.0], [264.060913, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Asp (delta mass: 113.0846 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344457", "EXTRACTSCAN": "22918", "SCANS": "22918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-4900000000-4eac645df352b1ad201b"}, "peaks": [[71.013, 299.0], [71.013298, 569.0], [71.013496, 835.0], [71.013802, 764.0], [71.014099, 468.0], [71.014397, 195.0], [82.029602, 195.0], [88.039597, 309.0], [88.040001, 538.0], [88.040398, 712.0], [88.040802, 564.0], [88.041199, 329.0], [96.008698, 212.0], [96.009102, 270.0], [96.009499, 203.0], [101.071098, 257.0], [101.071503, 433.0], [101.071999, 530.0], [101.072502, 388.0], [101.072998, 215.0], [109.015404, 292.0], [109.015999, 618.0], [109.016502, 968.0], [109.017097, 999.0], [109.017601, 655.0], [109.018204, 322.0], [115.002701, 270.0], [115.003304, 429.0], [115.003799, 446.0], [115.004402, 292.0], [127.050301, 221.0], [127.051003, 345.0], [127.051598, 349.0], [127.052299, 224.0], [128.034393, 262.0], [128.035095, 370.0], [128.035797, 320.0], [128.036499, 193.0], [130.086197, 214.0], [130.086899, 351.0], [130.087601, 416.0], [130.088303, 303.0], [132.030304, 224.0], [145.060501, 410.0], [145.061295, 661.0], [145.062195, 729.0], [145.063004, 499.0], [145.063797, 260.0], [258.145111, 274.0], [258.147003, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 417.2839 Da; putative annotation: N/A; putative formula: C20H39N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344458", "EXTRACTSCAN": "22919", "SCANS": "22919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2902000000-1ef46615267e41478b70"}, "peaks": [[79.9561, 27.0], [79.956398, 96.0], [79.956802, 219.0], [79.9571, 354.0], [79.957397, 391.0], [79.957802, 268.0], [79.958099, 140.0], [79.958504, 40.0], [96.959602, 20.0], [96.959999, 29.0], [96.960503, 26.0], [107.036697, 19.0], [107.0373, 33.0], [107.037804, 40.0], [107.0383, 30.0], [119.047897, 28.0], [119.048599, 95.0], [119.049202, 232.0], [119.049797, 381.0], [119.0504, 442.0], [119.051003, 315.0], [119.051598, 172.0], [119.052299, 51.0], [170.004807, 18.0], [183.006699, 18.0], [183.007904, 56.0], [183.009094, 203.0], [183.010193, 512.0], [183.011398, 848.0], [183.012604, 999.0], [183.013702, 719.0], [183.014893, 397.0], [183.016098, 124.0], [183.017303, 35.0], [183.018402, 18.0], [197.026093, 33.0], [197.027405, 52.0], [197.028702, 53.0], [197.029999, 35.0], [197.031296, 18.0], [216.009201, 20.0], [216.010696, 22.0], [325.175201, 41.0], [325.178009, 135.0], [325.180786, 278.0], [325.183594, 429.0], [325.186401, 436.0], [325.189087, 284.0], [325.191895, 140.0], [325.194702, 38.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 354.133 Da; putative annotation: N/A; putative formula: C18H18N4O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344459", "EXTRACTSCAN": "22920", "SCANS": "22920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9810000000-348d5121702f9111c924"}, "peaks": [[57.033501, 326.0], [59.012699, 868.0], [71.012604, 626.0], [72.538101, 218.0], [72.992104, 913.0], [73.028603, 999.0], [75.007599, 747.0], [81.033302, 224.0], [83.012497, 322.0], [83.049004, 208.0], [85.028503, 891.0], [87.007896, 938.0], [87.0438, 347.0], [89.022903, 222.0], [95.048698, 270.0], [97.028397, 540.0], [99.007797, 254.0], [99.044197, 428.0], [101.023499, 393.0], [107.048698, 308.0], [109.0289, 315.0], [111.044197, 339.0], [113.023201, 480.0], [113.059502, 306.0], [121.064796, 282.0], [123.0438, 460.0], [125.023201, 359.0], [125.059799, 385.0], [127.038803, 360.0], [137.059998, 221.0], [139.039001, 237.0], [139.075104, 211.0], [141.054596, 231.0], [143.033798, 335.0], [149.059998, 238.0], [151.076401, 404.0], [153.055801, 289.0], [155.034897, 317.0], [160.8414, 430.0], [161.058594, 210.0], [162.838593, 410.0], [165.054993, 443.0], [167.070602, 302.0], [179.070404, 255.0], [207.1026, 285.0], [219.517197, 664.0], [219.544998, 890.0], [303.162292, 284.0], [305.141998, 209.0], [515.181396, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 73.8532 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.876000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344460", "EXTRACTSCAN": "22921", "SCANS": "22921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-9756000000-b7c09f2a4b926c155ba4"}, "peaks": [[59.012299, 211.0], [72.991501, 18.0], [78.957397, 375.0], [92.926399, 294.0], [94.923401, 68.0], [96.967903, 351.0], [98.971901, 14.0], [108.900299, 14.0], [110.897003, 12.0], [116.9711, 28.0], [124.005501, 103.0], [136.916107, 13.0], [140.009903, 12.0], [141.992203, 12.0], [145.989807, 10.0], [152.993896, 550.0], [154.010193, 18.0], [154.9263, 21.0], [156.9888, 15.0], [171.004501, 135.0], [173.964401, 36.0], [176.908005, 60.0], [193.032898, 10.0], [214.888306, 12.0], [216.887802, 14.0], [232.899796, 31.0], [234.867004, 117.0], [234.899002, 75.0], [241.010101, 281.0], [250.841293, 26.0], [250.945206, 25.0], [258.910309, 13.0], [259.020996, 54.0], [260.997314, 35.0], [276.864197, 75.0], [332.784698, 32.0], [333.05719, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of galactitol CollisionEnergy:102040 (delta mass: 221.7669 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.839000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC04_Hilic_neg:scan:3047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344461", "EXTRACTSCAN": "22922", "SCANS": "22922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6907000000-9aaefa4fe08269120cee"}, "peaks": [[60.013199, 96.0], [61.9865, 147.0], [71.014, 52.0], [89.022598, 264.0], [89.0336, 235.0], [90.028702, 118.0], [101.019501, 500.0], [119.031303, 339.0], [181.076294, 418.0], [318.875793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 102.0317 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344462", "EXTRACTSCAN": "22923", "SCANS": "22923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9840000000-1c2dfffc3f6fef98c4bf"}, "peaks": [[50.8881, 52.0], [57.0336, 74.0], [59.013, 229.0], [62.901299, 53.0], [71.012802, 117.0], [73.028397, 338.0], [73.212601, 53.0], [75.007698, 300.0], [78.985001, 68.0], [83.049202, 121.0], [85.028702, 232.0], [87.007896, 156.0], [87.044098, 61.0], [89.023598, 135.0], [99.0439, 143.0], [99.6306, 57.0], [100.015404, 361.0], [101.060204, 69.0], [113.023804, 74.0], [115.0392, 999.0], [180.958099, 144.0], [189.076202, 477.0], [217.071793, 114.0], [221.113098, 139.0], [221.139008, 189.0], [224.659195, 62.0], [235.083893, 416.0], [235.114594, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-.beta.-D-Arabinofuranosyluracil 5'-monophosphate (delta mass: 133.0354 Da; putative annotation: N/A; putative formula: C8H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_AAM_S2_W1:scan:2842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344463", "EXTRACTSCAN": "22924", "SCANS": "22924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0094000000-c0c4e7c71669069ee993"}, "peaks": [[78.959503, 45.0], [96.969299, 18.0], [111.018997, 30.0], [211.001205, 999.0], [323.028107, 542.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 160.0524 Da; putative annotation: N/A; putative formula: C10H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:8374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344464", "EXTRACTSCAN": "22925", "SCANS": "22925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-6911000000-2173c7e8ec260b18a709"}, "peaks": [[51.681198, 65.0], [54.962299, 60.0], [59.0131, 786.0], [60.5023, 62.0], [61.209599, 68.0], [61.658901, 60.0], [62.991798, 74.0], [63.253899, 64.0], [63.4496, 58.0], [68.425499, 65.0], [70.793503, 60.0], [71.013199, 605.0], [81.929802, 66.0], [85.028999, 94.0], [89.024002, 999.0], [91.030296, 53.0], [91.913597, 153.0], [99.190201, 81.0], [100.110001, 71.0], [101.024101, 513.0], [101.587303, 65.0], [109.029404, 159.0], [113.0243, 361.0], [119.035103, 294.0], [127.593803, 81.0], [134.644501, 70.0], [134.948105, 62.0], [135.044998, 469.0], [137.024597, 74.0], [137.6922, 76.0], [138.235901, 80.0], [139.0401, 82.0], [161.024399, 856.0], [161.060699, 616.0], [163.039902, 241.0], [170.527802, 85.0], [174.956299, 154.0], [176.048401, 79.0], [177.055603, 239.0], [184.886093, 71.0], [193.050797, 144.0], [193.844604, 74.0], [203.072098, 96.0], [205.051193, 288.0], [216.145203, 87.0], [264.932709, 78.0], [277.515686, 73.0], [341.101807, 116.0], [366.302094, 74.0], [371.134491, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 18.0108 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344465", "EXTRACTSCAN": "22926", "SCANS": "22926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0239000000-016b23fee7d1a692b688"}, "peaks": [[62.2659, 10.0], [64.551399, 11.0], [117.527, 13.0], [126.9786, 16.0], [135.0439, 72.0], [140.623398, 14.0], [141.876404, 12.0], [146.960403, 12.0], [155.034607, 16.0], [155.275101, 14.0], [159.044296, 243.0], [161.022903, 98.0], [169.240601, 14.0], [177.055099, 18.0], [179.034195, 48.0], [201.055496, 33.0], [213.054504, 24.0], [217.075302, 14.0], [221.046005, 28.0], [224.047806, 34.0], [227.070801, 22.0], [237.055099, 36.0], [238.063904, 41.0], [239.071503, 38.0], [240.043198, 14.0], [263.109009, 42.0], [265.087494, 216.0], [279.103485, 42.0], [281.118195, 61.0], [289.087311, 70.0], [297.114014, 41.0], [307.097595, 999.0], [325.108704, 965.0], [325.148712, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 162.0683 Da; putative annotation: N/A; putative formula: C10H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344466", "EXTRACTSCAN": "22927", "SCANS": "22927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9731000000-b6fec99c290e7e35c856"}, "peaks": [[55.017899, 274.0], [57.033501, 439.0], [59.0131, 621.0], [71.012901, 382.0], [72.992203, 737.0], [73.028702, 968.0], [75.007896, 377.0], [81.033699, 308.0], [83.013199, 341.0], [83.049698, 249.0], [85.028702, 455.0], [87.008003, 511.0], [87.044403, 321.0], [97.028801, 432.0], [97.065002, 214.0], [99.007698, 308.0], [99.044502, 383.0], [101.023399, 343.0], [106.300797, 208.0], [109.028603, 263.0], [109.065598, 213.0], [111.045097, 280.0], [113.023598, 310.0], [113.059898, 257.0], [121.065102, 247.0], [123.044403, 261.0], [125.0243, 293.0], [125.059601, 272.0], [127.0392, 228.0], [135.080795, 284.0], [137.059906, 307.0], [147.080902, 289.0], [151.039597, 206.0], [151.076202, 266.0], [153.056, 215.0], [161.060501, 273.0], [163.076202, 308.0], [177.091507, 322.0], [179.071503, 229.0], [189.092499, 278.0], [203.108002, 241.0], [219.326996, 448.0], [219.352905, 999.0], [221.118103, 266.0], [265.109589, 213.0], [285.151306, 210.0], [297.133911, 281.0], [329.140503, 247.0], [341.125793, 224.0], [373.153687, 908.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 92.0261 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344467", "EXTRACTSCAN": "22928", "SCANS": "22928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-2bf931684c5f8e13fbb0"}, "peaks": [[59.013199, 703.0], [69.034103, 44.0], [71.013496, 30.0], [79.018402, 38.0], [85.029099, 20.0], [91.018799, 385.0], [95.013802, 51.0], [97.029503, 33.0], [101.024498, 17.0], [107.014, 99.0], [108.021797, 11.0], [113.0243, 13.0], [121.029198, 16.0], [123.008797, 86.0], [125.024696, 63.0], [135.008804, 461.0], [136.016403, 13.0], [151.003693, 130.0], [153.019394, 21.0], [161.045502, 23.0], [166.027206, 505.0], [167.035004, 999.0], [177.020004, 12.0], [209.045898, 23.0], [269.103485, 39.0], [329.087891, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 78.0312 Da; putative annotation: N/A; putative formula: C3H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:5895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344468", "EXTRACTSCAN": "22929", "SCANS": "22929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0910000000-80832148470f488383d8"}, "peaks": [[89.043198, 26.0], [92.058197, 26.0], [108.021698, 86.0], [115.018997, 49.0], [115.056503, 30.0], [119.045197, 20.0], [121.026703, 121.0], [122.040497, 51.0], [131.048798, 42.0], [132.022995, 32.0], [133.028595, 32.0], [135.044296, 21.0], [141.032593, 33.0], [143.048004, 126.0], [145.038101, 33.0], [146.033295, 44.0], [147.036606, 89.0], [147.045807, 106.0], [148.0495, 184.0], [149.059204, 84.0], [158.033798, 162.0], [159.042892, 999.0], [160.049896, 279.0], [175.037201, 79.0], [175.076004, 315.0], [176.042206, 24.0], [204.042999, 92.0], [219.066803, 367.0], [237.073502, 57.0], [237.097198, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 89.9952 Da; putative annotation: N/A; putative formula: C2H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:2774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344469", "EXTRACTSCAN": "22930", "SCANS": "22930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-ba636991e93b870e9f1f"}, "peaks": [[78.310204, 11.0], [96.687202, 13.0], [108.0457, 23.0], [120.045601, 50.0], [130.763306, 13.0], [131.037399, 20.0], [144.045502, 228.0], [146.061203, 999.0], [164.071594, 168.0], [192.066696, 23.0], [236.100998, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 47.6511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000795:scan:2518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344470", "EXTRACTSCAN": "22931", "SCANS": "22931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-8395000000-61206188be2437eece72"}, "peaks": [[59.012501, 999.0], [61.9869, 23.0], [66.0681, 51.0], [71.012497, 25.0], [89.022903, 78.0], [101.023102, 28.0], [119.0336, 36.0], [125.095802, 29.0], [141.016006, 95.0], [142.018799, 44.0], [143.020401, 20.0], [157.122894, 20.0], [161.044998, 11.0], [164.0345, 11.0], [171.1017, 36.0], [179.055801, 91.0], [180.058899, 10.0], [255.2341, 19.0], [279.232086, 157.0], [280.237305, 81.0], [281.247894, 340.0], [283.24231, 41.0], [283.265015, 71.0], [284.249298, 18.0], [284.267212, 444.0], [285.270386, 30.0], [306.252289, 23.0], [327.232208, 67.0], [328.236298, 54.0], [328.287598, 40.0], [329.248901, 27.0], [341.108093, 216.0], [342.111389, 63.0], [388.155914, 153.0], [388.253998, 74.0], [389.101501, 16.0], [389.159698, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 640.3872 Da; putative annotation: N/A; putative formula: C32H56N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:3638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344471", "EXTRACTSCAN": "22932", "SCANS": "22932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-5923000000-4e7e8830a9936321d2d2"}, "peaks": [[59.0126, 415.0], [68.879997, 56.0], [71.012497, 385.0], [73.028297, 77.0], [82.808701, 67.0], [85.028297, 121.0], [89.023201, 385.0], [99.007401, 84.0], [100.863297, 58.0], [101.0233, 296.0], [107.480499, 66.0], [113.0233, 105.0], [114.864197, 54.0], [118.927803, 60.0], [132.611694, 56.0], [138.593307, 64.0], [138.846207, 58.0], [143.033997, 75.0], [146.060303, 341.0], [149.045303, 56.0], [156.557602, 59.0], [178.072693, 98.0], [191.055695, 999.0], [218.103897, 83.0], [255.232895, 621.0], [322.879486, 54.0], [323.161591, 668.0], [351.06131, 58.0], [353.173004, 62.0], [362.389099, 60.0], [365.172211, 100.0], [433.100891, 61.0], [524.507324, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 88.0119 Da; putative annotation: N/A; putative formula: C2H4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Al.pr._1-D,2_01_16807:scan:1032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344472", "EXTRACTSCAN": "22933", "SCANS": "22933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1190000000-693b6485ae3bbe2cc140"}, "peaks": [[46.9846, 126.0], [67.086098, 115.0], [72.2799, 120.0], [75.568802, 136.0], [83.857399, 115.0], [89.672203, 153.0], [98.475502, 126.0], [119.932098, 175.0], [123.707001, 175.0], [154.0923, 120.0], [156.966202, 164.0], [160.064697, 169.0], [177.246597, 191.0], [186.072296, 147.0], [187.297104, 126.0], [189.0112, 164.0], [198.072693, 235.0], [203.020905, 207.0], [209.206406, 207.0], [211.132004, 158.0], [216.079102, 797.0], [217.076401, 164.0], [217.133301, 202.0], [223.891403, 120.0], [229.044495, 153.0], [231.065598, 218.0], [231.134598, 180.0], [231.341003, 115.0], [232.082397, 180.0], [232.135101, 175.0], [236.656998, 131.0], [244.136398, 158.0], [245.059692, 207.0], [260.070892, 999.0], [261.079102, 742.0], [261.428589, 131.0], [264.751892, 136.0], [272.261108, 235.0], [273.161285, 202.0], [275.090698, 895.0], [276.098907, 186.0], [281.150208, 142.0], [284.186615, 213.0], [286.164886, 186.0], [289.972809, 224.0], [292.212189, 175.0], [301.335693, 169.0], [318.135193, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S3_W1:scan:163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344473", "EXTRACTSCAN": "22934", "SCANS": "22934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-0960000000-ef51e413ef9b9aaa78c3"}, "peaks": [[59.015598, 19.0], [68.994202, 41.0], [79.958397, 33.0], [80.963303, 66.0], [116.934402, 133.0], [121.023499, 81.0], [123.040703, 55.0], [137.023605, 359.0], [144.059799, 88.0], [147.046204, 89.0], [148.050095, 299.0], [149.057297, 120.0], [159.047394, 46.0], [164.011093, 94.0], [165.002701, 284.0], [172.050201, 32.0], [180.044998, 148.0], [185.051605, 100.0], [187.041199, 302.0], [187.076004, 504.0], [188.046402, 168.0], [195.048798, 566.0], [195.070999, 137.0], [195.090897, 69.0], [201.053101, 105.0], [202.0634, 140.0], [203.069107, 560.0], [203.087402, 105.0], [216.0392, 72.0], [228.022598, 111.0], [231.064697, 999.0], [275.003906, 102.0], [275.060486, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-CELLOBIOSE (delta mass: 300.2098 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ118_neg_1:scan:3144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344474", "EXTRACTSCAN": "22935", "SCANS": "22935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tb-9741001000-fa9da5f3e86afd609cf2"}, "peaks": [[55.065899, 104.0], [57.0336, 999.0], [59.012901, 530.0], [71.013, 456.0], [71.137901, 160.0], [73.028603, 226.0], [80.964699, 128.0], [85.028503, 139.0], [87.008102, 132.0], [88.6007, 106.0], [89.023598, 234.0], [93.177597, 110.0], [96.959, 551.0], [99.044197, 521.0], [101.023499, 598.0], [112.644302, 108.0], [113.023201, 312.0], [119.034203, 130.0], [121.0644, 118.0], [126.903801, 123.0], [134.893799, 140.0], [144.960403, 654.0], [146.958298, 507.0], [161.046005, 292.0], [164.309296, 123.0], [188.951508, 408.0], [190.949005, 324.0], [218.325104, 910.0], [218.350296, 218.0], [243.652802, 141.0], [265.147888, 187.0], [273.224304, 702.0], [303.1409, 150.0], [304.157288, 120.0], [317.211395, 436.0], [479.265015, 277.0], [638.733215, 155.0], [641.320129, 202.0], [641.737976, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 896.4334 Da; putative annotation: N/A; putative formula: C49H56N10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1075.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344475", "EXTRACTSCAN": "22936", "SCANS": "22936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3910000000-45997320e187947cfa42"}, "peaks": [[85.028503, 260.0], [89.023399, 999.0], [101.023201, 706.0], [113.023499, 742.0], [124.014999, 197.0], [125.023697, 174.0], [131.033798, 134.0], [142.756699, 100.0], [143.035004, 111.0], [149.045395, 142.0], [161.0448, 753.0], [164.352203, 96.0], [171.795395, 87.0], [179.055099, 105.0], [219.811096, 591.0], [260.047485, 105.0], [303.164612, 113.0], [520.571594, 100.0], [810.388, 104.0], [997.490173, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 172.0895 Da; putative annotation: N/A; putative formula: C5H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ64_neg_1:scan:1558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344476", "EXTRACTSCAN": "22937", "SCANS": "22937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g4-9800010000-2261b913d0932e37104a"}, "peaks": [[57.033401, 444.0], [59.013, 946.0], [71.012802, 337.0], [71.750397, 235.0], [72.992203, 999.0], [73.028397, 482.0], [79.956398, 361.0], [80.964203, 342.0], [83.049103, 432.0], [85.028397, 518.0], [87.007599, 562.0], [87.044197, 245.0], [89.022903, 289.0], [95.049301, 271.0], [96.959099, 869.0], [97.028198, 393.0], [97.064697, 477.0], [99.0075, 361.0], [99.044296, 338.0], [101.023499, 408.0], [107.049004, 327.0], [109.0644, 393.0], [111.044403, 421.0], [111.080597, 343.0], [113.023201, 338.0], [113.059402, 259.0], [115.0392, 307.0], [116.927498, 310.0], [117.018303, 246.0], [123.043999, 410.0], [123.079803, 303.0], [125.023399, 457.0], [126.904297, 353.0], [127.039101, 345.0], [135.080399, 299.0], [137.059799, 358.0], [139.038498, 227.0], [139.075806, 351.0], [151.075806, 440.0], [155.070297, 242.0], [159.080505, 239.0], [187.1129, 255.0], [189.090607, 239.0], [191.108398, 235.0], [225.291397, 342.0], [257.192413, 241.0], [453.177002, 229.0], [497.175598, 225.0], [523.147278, 395.0], [541.18927, 953.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 604.488 Da; putative annotation: N/A; putative formula: C38H68O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_1_NEG_C18:scan:13838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344477", "EXTRACTSCAN": "22938", "SCANS": "22938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1190000000-111a58ed5ae9d70a36f4"}, "peaks": [[78.958603, 361.0], [83.898903, 32.0], [96.9692, 65.0], [146.961197, 31.0], [152.984207, 30.0], [152.995697, 280.0], [174.955795, 55.0], [178.2771, 50.0], [178.295303, 64.0], [210.629303, 31.0], [223.001099, 155.0], [241.012299, 622.0], [259.022491, 65.0], [281.249207, 985.0], [283.264801, 999.0], [295.613403, 28.0], [297.037506, 92.0], [403.533813, 28.0], [403.810699, 28.0], [419.259399, 155.0], [479.213196, 31.0], [581.312622, 96.0], [863.572083, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 487.1627 Da; putative annotation: N/A; putative formula: C20H29N3O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "666.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:4819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344478", "EXTRACTSCAN": "22939", "SCANS": "22939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-5915005000-ed14dd62869450ea39f6"}, "peaks": [[54.216, 89.0], [57.159401, 74.0], [63.844002, 87.0], [69.436401, 75.0], [71.013298, 131.0], [89.0242, 504.0], [93.181099, 69.0], [93.202698, 70.0], [101.023697, 336.0], [102.027397, 90.0], [102.397797, 75.0], [109.485199, 74.0], [113.023804, 184.0], [119.034401, 137.0], [129.501999, 88.0], [143.034195, 116.0], [156.843399, 83.0], [173.459595, 214.0], [179.055695, 392.0], [180.059097, 125.0], [215.298996, 80.0], [221.065506, 97.0], [242.880203, 77.0], [276.176086, 76.0], [284.842499, 85.0], [337.624298, 88.0], [341.107208, 135.0], [373.612701, 88.0], [383.119904, 385.0], [384.122314, 523.0], [451.473907, 82.0], [595.441223, 70.0], [603.950623, 89.0], [666.218079, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 279.7969 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.842000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_neg_July2020:scan:4854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344479", "EXTRACTSCAN": "22940", "SCANS": "22940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbm-7923000000-7fa53f18c260ba8ca5fa"}, "peaks": [[51.469501, 68.0], [52.8923, 65.0], [59.013302, 300.0], [59.613098, 56.0], [65.755402, 68.0], [66.207199, 67.0], [71.013603, 103.0], [73.029198, 75.0], [78.220497, 75.0], [87.008698, 658.0], [93.826797, 71.0], [96.960197, 102.0], [97.029602, 155.0], [101.024399, 750.0], [112.6157, 66.0], [113.024399, 158.0], [143.034805, 999.0], [161.045105, 86.0], [197.021896, 134.0], [207.421906, 123.0], [207.434006, 294.0], [276.913513, 75.0], [351.622406, 66.0], [359.030487, 485.0], [395.005798, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 130.1149 Da; putative annotation: N/A; putative formula: C11H14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344480", "EXTRACTSCAN": "22941", "SCANS": "22941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-7923000000-88f9faaecf5f60da63e4"}, "peaks": [[57.033901, 185.0], [59.010502, 77.0], [59.013302, 999.0], [69.034103, 84.0], [71.013397, 635.0], [71.049698, 77.0], [72.992699, 104.0], [81.034302, 110.0], [83.013702, 54.0], [83.049896, 372.0], [84.045403, 109.0], [85.029297, 162.0], [87.008598, 63.0], [89.0242, 488.0], [92.042, 232.0], [97.029503, 99.0], [97.065903, 91.0], [101.021698, 293.0], [107.044601, 78.0], [109.057404, 899.0], [111.036499, 98.0], [111.072998, 455.0], [113.0158, 150.0], [113.088402, 58.0], [116.0597, 285.0], [119.019997, 173.0], [122.081703, 181.0], [127.060997, 85.0], [149.083893, 313.0], [151.099792, 353.0], [153.002502, 55.0], [157.075104, 333.0], [166.075897, 155.0], [167.096695, 173.0], [169.111404, 73.0], [193.078598, 263.0], [195.094299, 113.0], [195.131302, 58.0], [211.090103, 298.0], [211.126495, 128.0], [213.106201, 161.0], [221.160095, 72.0], [229.1409, 91.0], [261.186005, 262.0], [265.15509, 150.0], [279.196106, 215.0], [287.165588, 80.0], [305.174988, 462.0], [323.186188, 595.0], [341.197205, 869.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 293.111 Da; putative annotation: N/A; putative formula: C11H19NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:hacl-1_L1_citronellic_neg_MSMS:scan:103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344481", "EXTRACTSCAN": "22942", "SCANS": "22942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-5596000000-29f71d94a1f02c373439"}, "peaks": [[59.013199, 77.0], [60.771, 33.0], [67.241203, 39.0], [74.490799, 37.0], [76.1259, 36.0], [77.847702, 36.0], [88.335403, 43.0], [89.0243, 395.0], [91.302299, 37.0], [92.039001, 90.0], [100.040604, 93.0], [101.024399, 332.0], [108.538902, 41.0], [108.5877, 42.0], [118.396896, 39.0], [119.035004, 300.0], [129.622498, 44.0], [198.654999, 39.0], [202.072403, 358.0], [220.082703, 88.0], [262.093201, 999.0], [298.917297, 36.0], [304.103699, 415.0], [314.36441, 43.0], [322.114807, 422.0], [338.157013, 43.0], [393.578094, 42.0], [396.9841, 39.0], [417.630188, 40.0], [426.048889, 40.0], [513.193726, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 246.0893 Da; putative annotation: N/A; putative formula: C14H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:3783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344482", "EXTRACTSCAN": "22943", "SCANS": "22943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9740000000-6f8ecf83e8c8ac74f9d1"}, "peaks": [[52.325001, 120.0], [56.965801, 140.0], [59.012402, 699.0], [61.272499, 166.0], [62.460999, 163.0], [63.878799, 137.0], [71.012604, 404.0], [72.991501, 180.0], [75.007401, 256.0], [77.224403, 152.0], [85.028297, 829.0], [85.237602, 140.0], [91.803802, 150.0], [99.007004, 213.0], [113.023003, 799.0], [115.002502, 171.0], [128.938095, 162.0], [135.044006, 999.0], [173.558502, 208.0], [177.8694, 174.0], [180.062393, 156.0], [186.271301, 144.0], [188.446701, 164.0], [200.607803, 152.0], [213.340698, 156.0], [216.779602, 193.0], [219.103302, 158.0], [242.251801, 181.0], [248.069, 155.0], [263.093109, 717.0], [439.123505, 397.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 213.0715 Da; putative annotation: N/A; putative formula: C13H12NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344483", "EXTRACTSCAN": "22944", "SCANS": "22944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6911000000-3664a541fc66c4e66764"}, "peaks": [[59.012501, 708.0], [60.7715, 144.0], [69.033302, 827.0], [70.036697, 245.0], [71.012497, 560.0], [73.028198, 164.0], [74.195396, 173.0], [89.023201, 518.0], [101.023102, 303.0], [119.034203, 184.0], [119.049599, 244.0], [121.064201, 281.0], [145.028595, 277.0], [153.0186, 427.0], [153.1931, 181.0], [161.0457, 329.0], [161.059692, 303.0], [163.038803, 509.0], [168.042099, 999.0], [169.045197, 285.0], [183.065598, 659.0], [205.0495, 334.0], [253.276398, 216.0], [265.071686, 423.0], [333.168396, 257.0], [386.1987, 184.0], [390.110199, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxynojirimycin (delta mass: 199.0742 Da; putative annotation: N/A; putative formula: C11H9N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344484", "EXTRACTSCAN": "22945", "SCANS": "22945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008i-4930000000-284812fdf0a40074a452"}, "peaks": [[50.196899, 28.0], [50.888901, 35.0], [50.9016, 32.0], [53.7896, 34.0], [72.007599, 57.0], [73.0392, 136.0], [74.023201, 340.0], [75.903, 29.0], [84.515999, 41.0], [85.039101, 111.0], [87.054802, 310.0], [91.798599, 167.0], [96.958801, 77.0], [98.396698, 33.0], [99.055, 51.0], [99.9245, 66.0], [102.148201, 34.0], [112.050301, 201.0], [113.034302, 235.0], [114.827301, 36.0], [116.049103, 235.0], [121.022598, 44.0], [130.051102, 48.0], [130.060898, 999.0], [131.044601, 67.0], [139.9431, 37.0], [142.064499, 83.0], [144.076599, 340.0], [147.274704, 41.0], [155.545898, 35.0], [156.077103, 46.0], [156.090393, 35.0], [157.060699, 91.0], [159.091904, 108.0], [181.679199, 38.0], [188.067093, 317.0], [197.128906, 146.0], [198.321106, 37.0], [198.584198, 39.0], [203.081696, 422.0], [216.113907, 130.0], [231.103302, 40.0], [232.093796, 124.0], [241.119095, 126.0], [273.135101, 298.0], [299.922913, 38.0], [315.041504, 73.0], [317.125214, 196.0], [361.154114, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 201.0287 Da; putative annotation: N/A; putative formula: C8H3N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344485", "EXTRACTSCAN": "22946", "SCANS": "22946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-9801000000-98c930c83f4aec60fc82"}, "peaks": [[56.537899, 230.0], [56.8633, 182.0], [59.012501, 642.0], [65.491501, 184.0], [66.9076, 200.0], [71.012299, 378.0], [72.991699, 281.0], [73.342499, 201.0], [74.491997, 229.0], [77.847, 206.0], [85.028, 309.0], [86.845596, 203.0], [89.022797, 599.0], [91.800201, 999.0], [100.863098, 201.0], [101.023003, 966.0], [102.076797, 231.0], [112.177498, 268.0], [113.023102, 340.0], [119.033798, 400.0], [121.605797, 244.0], [147.041397, 228.0], [193.070602, 608.0], [194.073502, 303.0], [194.275406, 200.0], [197.044998, 760.0], [316.276886, 217.0], [356.126007, 584.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 203.0808 Da; putative annotation: Massbank:RP014512 N-Acetyl-D-Mannosamine|aldehydo-N-acetyl-D-mannosamine|N-[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:4430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344486", "EXTRACTSCAN": "22947", "SCANS": "22947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rr9-5941000000-3084b36f45b07611f4af"}, "peaks": [[59.010201, 999.0], [71.013298, 749.0], [85.026398, 500.0], [100.036003, 500.0], [101.018097, 250.0], [113.026901, 749.0], [115.218803, 214.0], [119.033203, 500.0], [132.201508, 214.0], [146.016296, 214.0], [158.912003, 214.0], [161.0504, 214.0], [164.051605, 214.0], [178.071503, 214.0], [204.048004, 214.0], [218.004196, 250.0], [226.952499, 214.0], [230.804993, 214.0], [246.972198, 214.0], [281.261597, 214.0], [293.051788, 214.0], [294.904785, 214.0], [334.904388, 214.0], [339.104492, 214.0], [376.909302, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 630.3803 Da; putative annotation: (3.beta.,5.Xi.,9.Xi.,18.Xi.)-23,28-Dihydroxy-28-oxoolean-12-en-3-yl .beta.-D-glucopyranosiduronic acid; putative formula: C36H54O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344487", "EXTRACTSCAN": "22948", "SCANS": "22948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9522000000-20b4253e5eda9efa852c"}, "peaks": [[59.749901, 316.0], [62.103001, 288.0], [67.5485, 373.0], [70.423401, 339.0], [71.012802, 847.0], [72.992104, 815.0], [74.733002, 280.0], [75.007599, 413.0], [76.862801, 362.0], [85.028503, 999.0], [91.836197, 315.0], [99.090797, 294.0], [103.077301, 382.0], [112.984901, 709.0], [113.023499, 948.0], [140.716797, 290.0], [141.589401, 330.0], [193.034607, 730.0], [215.229507, 408.0], [231.291794, 308.0], [257.733795, 292.0], [271.376801, 297.0], [300.018188, 299.0], [351.057404, 518.0], [354.415192, 329.0], [397.880402, 332.0], [432.952911, 289.0], [508.777802, 298.0], [526.07373, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 192.029 Da; putative annotation: N/A; putative formula: C6H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_37_Top10_NEG:scan:4087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344488", "EXTRACTSCAN": "22949", "SCANS": "22949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-d7c7735e4548dd8f2629"}, "peaks": [[57.0331, 45.0], [57.033501, 96.0], [57.033901, 150.0], [57.034302, 148.0], [57.034698, 91.0], [57.035099, 39.0], [67.017799, 40.0], [67.018303, 64.0], [67.018799, 70.0], [67.019402, 53.0], [71.012398, 106.0], [71.013, 205.0], [71.013496, 297.0], [71.014099, 257.0], [71.014702, 153.0], [71.015198, 56.0], [75.007202, 54.0], [75.007797, 131.0], [75.0084, 214.0], [75.009003, 234.0], [75.009697, 154.0], [75.0103, 72.0], [85.028503, 59.0], [85.029297, 79.0], [85.029999, 77.0], [85.0308, 54.0], [129.015396, 136.0], [129.0168, 437.0], [129.018204, 760.0], [129.019608, 999.0], [129.020996, 786.0], [129.0224, 460.0], [129.023804, 156.0], [129.025101, 36.0], [152.589203, 46.0], [152.591003, 45.0], [163.437393, 38.0], [191.0159, 82.0], [191.018402, 142.0], [191.020905, 171.0], [191.023407, 120.0], [191.025894, 62.0], [195.043594, 73.0], [195.046204, 239.0], [195.048798, 411.0], [195.051407, 511.0], [195.054001, 380.0], [195.056503, 215.0], [195.059097, 75.0], [308.756989, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 159.0326 Da; putative annotation: N/A; putative formula: C2H5N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344489", "EXTRACTSCAN": "22950", "SCANS": "22950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l9c-7934000000-1fd84f8de308b4ba3e6f"}, "peaks": [[50.259602, 252.0], [59.012699, 999.0], [65.3722, 227.0], [71.012604, 738.0], [71.445503, 296.0], [89.0233, 848.0], [101.023499, 610.0], [106.670197, 305.0], [109.028397, 282.0], [113.023201, 430.0], [114.054001, 255.0], [116.070801, 654.0], [128.034195, 683.0], [156.067093, 286.0], [163.059402, 323.0], [178.085297, 233.0], [207.088196, 286.0], [208.091095, 333.0], [210.077393, 376.0], [221.897003, 417.0], [306.201691, 273.0], [339.507599, 271.0], [340.104706, 383.0], [340.14679, 585.0], [340.188995, 506.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 200.1054 Da; putative annotation: N/A; putative formula: C11H20O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344490", "EXTRACTSCAN": "22951", "SCANS": "22951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-9682000000-c5def55b69e77e62fceb"}, "peaks": [[59.012901, 369.0], [61.987499, 333.0], [66.084297, 114.0], [71.012802, 450.0], [71.317101, 115.0], [82.786102, 143.0], [89.023499, 526.0], [100.933899, 131.0], [101.024002, 182.0], [113.035301, 142.0], [160.061005, 189.0], [163.059998, 635.0], [173.935898, 127.0], [181.052399, 124.0], [203.066605, 337.0], [220.787201, 225.0], [226.476105, 118.0], [249.134399, 999.0], [252.906494, 124.0], [256.015015, 128.0], [381.129608, 157.0], [381.186096, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 111.0319 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344491", "EXTRACTSCAN": "22952", "SCANS": "22952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-4690100000-ea85bcf5833f09d79853"}, "peaks": [[59.4044, 155.0], [71.012001, 154.0], [71.335602, 246.0], [84.0439, 226.0], [97.027901, 272.0], [103.154297, 135.0], [112.038803, 187.0], [128.0336, 999.0], [168.065598, 350.0], [200.055099, 350.0], [212.057007, 306.0], [236.055603, 158.0], [254.065506, 395.0], [272.076813, 955.0], [384.309296, 206.0], [452.138611, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1056.5901 Da; putative annotation: N/A; putative formula: C72H80O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1235.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344492", "EXTRACTSCAN": "22953", "SCANS": "22953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-1910000000-af4ae9526537f42d37ed"}, "peaks": [[83.012398, 81.0], [85.031097, 141.0], [87.482803, 43.0], [89.025902, 218.0], [97.027199, 57.0], [101.023499, 709.0], [113.023804, 548.0], [119.034203, 447.0], [124.817596, 46.0], [125.021103, 184.0], [131.029495, 58.0], [136.038498, 43.0], [139.036804, 59.0], [141.015793, 83.0], [143.035202, 115.0], [145.053696, 51.0], [155.027802, 71.0], [159.023193, 207.0], [161.043396, 455.0], [167.037506, 46.0], [179.056305, 630.0], [183.048401, 44.0], [205.067993, 43.0], [221.067505, 283.0], [233.069794, 48.0], [248.978394, 62.0], [252.094299, 47.0], [258.167114, 49.0], [263.080109, 345.0], [264.080994, 129.0], [323.093201, 54.0], [356.920502, 47.0], [383.127014, 171.0], [407.120087, 93.0], [424.802612, 43.0], [424.860199, 68.0], [425.132599, 72.0], [427.024414, 46.0], [485.141998, 69.0], [604.430481, 223.0], [645.921204, 41.0], [839.010498, 48.0], [943.549988, 59.0], [1027.530396, 134.0], [1089.556274, 142.0], [1090.620605, 80.0], [1189.60437, 999.0], [1190.606445, 350.0], [1191.070557, 43.0], [1191.62561, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 66.8903 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.921000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-rf:scan:2520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344493", "EXTRACTSCAN": "22954", "SCANS": "22954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-090d-5890000000-92beb5799dd3389e3a0e"}, "peaks": [[36.966301, 250.0], [42.996799, 214.0], [58.026402, 214.0], [59.010101, 250.0], [61.985401, 214.0], [71.052498, 214.0], [82.794601, 214.0], [83.491699, 214.0], [83.886398, 214.0], [87.004097, 250.0], [90.002701, 214.0], [96.950302, 214.0], [107.041702, 214.0], [108.045898, 214.0], [118.059898, 214.0], [125.058296, 250.0], [135.021805, 214.0], [140.996506, 214.0], [144.043304, 214.0], [147.074997, 250.0], [149.024399, 250.0], [155.098495, 250.0], [165.051193, 214.0], [168.970596, 214.0], [175.873993, 214.0], [189.021606, 214.0], [192.979904, 214.0], [196.8965, 500.0], [198.944901, 214.0], [199.170898, 250.0], [204.827499, 214.0], [213.186005, 250.0], [214.252304, 214.0], [214.906998, 999.0], [215.088303, 250.0], [215.905304, 500.0], [221.404007, 214.0], [229.136703, 214.0], [240.193298, 214.0], [240.919098, 500.0], [241.191895, 214.0], [258.919312, 500.0], [259.181702, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Blood Group B Trisaccharide (delta mass: 42.0113 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344494", "EXTRACTSCAN": "22955", "SCANS": "22955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02g2-9510000000-d68c0842b3f5d4e0713b"}, "peaks": [[53.940399, 80.0], [55.635899, 100.0], [57.033699, 121.0], [58.450001, 92.0], [59.012798, 386.0], [71.013, 446.0], [72.991997, 243.0], [73.028503, 199.0], [75.007599, 232.0], [83.013298, 101.0], [85.028603, 578.0], [87.007599, 301.0], [89.023399, 197.0], [96.959, 999.0], [99.007103, 148.0], [101.0233, 473.0], [103.0028, 148.0], [113.023499, 979.0], [119.034599, 118.0], [127.039101, 145.0], [129.018005, 94.0], [143.033997, 125.0], [145.048294, 106.0], [168.891006, 119.0], [186.485306, 97.0], [219.162292, 597.0], [303.163086, 136.0], [353.108612, 127.0], [529.177673, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Leu (delta mass: 340.1639 Da; putative annotation: N/A; putative formula: C17H28N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:28:scan:2967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344495", "EXTRACTSCAN": "22956", "SCANS": "22956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0790060000-e95e70642fa72d4c8cdf"}, "peaks": [[94.030602, 14.0], [100.041397, 131.0], [113.073196, 11.0], [114.057198, 40.0], [130.087601, 220.0], [152.107697, 32.0], [155.1185, 25.0], [181.133102, 43.0], [183.148605, 261.0], [195.113007, 59.0], [196.096603, 71.0], [213.123993, 38.0], [227.139496, 999.0], [523.31427, 572.0], [567.30542, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 166.0631 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500MLNEG:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344496", "EXTRACTSCAN": "22957", "SCANS": "22957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0210-9765000000-c5bbf6401a6c526b1763"}, "peaks": [[57.0336, 150.0], [59.012699, 446.0], [60.159599, 79.0], [60.508801, 76.0], [69.033501, 111.0], [71.012802, 366.0], [72.992104, 168.0], [73.028503, 314.0], [75.008102, 104.0], [80.963997, 161.0], [83.0494, 134.0], [85.028503, 367.0], [87.007797, 199.0], [90.932297, 115.0], [99.007698, 109.0], [99.0438, 111.0], [99.1744, 87.0], [101.023499, 452.0], [102.539398, 81.0], [109.0653, 130.0], [111.044296, 128.0], [115.038803, 128.0], [123.080902, 150.0], [126.125198, 97.0], [127.0392, 105.0], [133.500504, 80.0], [137.749298, 93.0], [163.060699, 628.0], [179.1073, 194.0], [197.117096, 145.0], [205.122894, 135.0], [220.292099, 253.0], [223.133102, 218.0], [225.111694, 118.0], [241.144608, 108.0], [249.114395, 100.0], [267.122589, 293.0], [283.118805, 657.0], [285.097992, 103.0], [285.133514, 312.0], [311.113312, 278.0], [329.081909, 222.0], [329.122894, 999.0], [329.161896, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 680.3163 Da; putative annotation: N/A; putative formula: C36H49N4O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344497", "EXTRACTSCAN": "22958", "SCANS": "22958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5934001010-cc39b5835962cef43dbd"}, "peaks": [[59.012699, 355.0], [67.854202, 208.0], [71.012604, 219.0], [73.028397, 291.0], [83.012802, 224.0], [90.899002, 175.0], [101.023201, 999.0], [121.091202, 213.0], [126.857903, 190.0], [143.034103, 320.0], [146.134201, 180.0], [161.044403, 318.0], [163.060394, 251.0], [204.742798, 167.0], [220.756897, 209.0], [247.082306, 233.0], [250.232193, 174.0], [264.527802, 176.0], [302.682495, 172.0], [303.497589, 229.0], [321.039307, 166.0], [327.274109, 182.0], [341.905914, 179.0], [356.685913, 221.0], [641.40509, 278.0], [807.398315, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 264.0874 Da; putative annotation: N/A; putative formula: C9H17N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_3:scan:3488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344498", "EXTRACTSCAN": "22959", "SCANS": "22959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-3903272000-d65480b7ed326de0c48f"}, "peaks": [[59.0145, 104.0], [71.015404, 114.0], [78.959297, 161.0], [89.022003, 32.0], [96.9758, 67.0], [101.024498, 136.0], [128.035706, 26.0], [161.046204, 215.0], [179.056, 999.0], [341.107697, 460.0], [413.142303, 184.0], [494.161011, 251.0], [503.167511, 482.0], [574.788086, 271.0], [575.238892, 109.0], [575.272583, 217.0], [605.187927, 111.0], [605.253479, 278.0], [605.355286, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiol (delta mass: 4.2827 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S060:scan:23821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344499", "EXTRACTSCAN": "22960", "SCANS": "22960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-f14aa6262cba7557b64f"}, "peaks": [[265.175812, 168.0], [311.202911, 999.0], [312.197296, 362.0], [312.223694, 304.0], [313.209686, 880.0], [316.211792, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 340.131 Da; putative annotation: N/A; putative formula: C20H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A8:scan:926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344500", "EXTRACTSCAN": "22961", "SCANS": "22961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9212300000-30d286b21d28b8b41566"}, "peaks": [[57.327999, 222.0], [59.013199, 724.0], [70.701698, 269.0], [71.013496, 836.0], [85.0075, 276.0], [89.024399, 999.0], [101.025002, 278.0], [127.673698, 249.0], [179.556, 309.0], [207.613403, 307.0], [211.078903, 293.0], [359.150787, 916.0], [401.16449, 374.0], [419.171814, 642.0], [429.820099, 377.0], [529.980286, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 64.9123 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:5340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344501", "EXTRACTSCAN": "22962", "SCANS": "22962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2910000000-e431ac4757861299939b"}, "peaks": [[59.012402, 127.0], [78.957497, 42.0], [79.955704, 13.0], [87.007202, 11.0], [91.053596, 53.0], [96.920403, 10.0], [96.967903, 242.0], [99.924202, 11.0], [103.918503, 19.0], [114.0541, 83.0], [116.927002, 15.0], [124.006104, 16.0], [134.059204, 74.0], [135.044495, 12.0], [135.062607, 161.0], [137.059097, 31.0], [174.990402, 16.0], [178.031097, 13.0], [178.049103, 236.0], [178.906204, 13.0], [178.956894, 12.0], [178.971405, 111.0], [179.031693, 207.0], [179.052597, 999.0], [180.054001, 21.0], [181.049103, 111.0], [198.938599, 11.0], [200.931503, 10.0], [201.877701, 12.0], [243.877594, 40.0], [261.007294, 130.0], [261.036407, 26.0], [261.062988, 11.0], [261.123688, 150.0], [261.221313, 12.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 1010.5044 Da; putative annotation: N/A; putative formula: C59H70N4O11)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1171.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:2719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344502", "EXTRACTSCAN": "22963", "SCANS": "22963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9500000000-a43ba70570629fafa214"}, "peaks": [[54.3312, 138.0], [59.012501, 479.0], [69.182503, 135.0], [69.489197, 132.0], [71.012398, 999.0], [83.012497, 212.0], [85.028198, 390.0], [85.566803, 149.0], [89.022797, 346.0], [90.263702, 155.0], [91.865196, 191.0], [95.011703, 167.0], [99.007401, 255.0], [101.023201, 398.0], [113.023102, 601.0], [119.0345, 181.0], [143.033905, 376.0], [152.007904, 185.0], [153.015793, 234.0], [154.997299, 178.0], [208.721207, 169.0], [232.119202, 180.0], [516.961792, 198.0], [940.575195, 190.0], [1165.454102, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 144.0902 Da; putative annotation: N/A; putative formula: C6H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:7815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344503", "EXTRACTSCAN": "22964", "SCANS": "22964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9330400000-6c555e9f96d39ed632ac"}, "peaks": [[52.6441, 162.0], [59.012501, 353.0], [60.6423, 194.0], [61.018299, 170.0], [61.539799, 161.0], [64.750198, 182.0], [71.012398, 208.0], [75.692902, 203.0], [84.707001, 184.0], [85.3787, 207.0], [89.023201, 220.0], [101.022903, 623.0], [143.081802, 284.0], [221.066193, 604.0], [282.515503, 209.0], [309.526703, 229.0], [485.197113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 638.5279 Da; putative annotation: N/A; putative formula: C35H70N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_60_22:scan:6823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344504", "EXTRACTSCAN": "22965", "SCANS": "22965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udm-3293000000-3b34e7a14578847de2a5"}, "peaks": [[64.155701, 11.0], [66.566803, 14.0], [66.568001, 155.0], [66.569901, 106.0], [70.831902, 14.0], [76.1129, 12.0], [78.957901, 439.0], [83.6894, 12.0], [96.922897, 21.0], [96.968597, 90.0], [109.795998, 12.0], [152.995193, 540.0], [165.378098, 13.0], [175.786499, 13.0], [205.195099, 19.0], [205.313507, 12.0], [223.001007, 213.0], [241.011902, 749.0], [242.806503, 13.0], [259.022095, 51.0], [259.243286, 115.0], [274.882904, 13.0], [289.2164, 48.0], [295.263611, 999.0], [297.037598, 80.0], [297.608795, 12.0], [303.2323, 813.0], [309.279297, 51.0], [315.048004, 25.0], [431.256714, 48.0], [602.607727, 13.0], [689.118896, 13.0], [691.832825, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 77.0557 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "166.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344505", "EXTRACTSCAN": "22966", "SCANS": "22966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi9-7900000000-1accb402303d3a32760d"}, "peaks": [[55.0186, 23.0], [57.034401, 28.0], [58.005798, 26.0], [59.013699, 627.0], [60.016998, 16.0], [69.034698, 63.0], [71.013901, 541.0], [72.017197, 23.0], [72.993103, 36.0], [73.029503, 529.0], [74.032799, 28.0], [75.008797, 33.0], [75.033897, 74.0], [79.957497, 59.0], [81.034599, 49.0], [83.013901, 55.0], [83.0504, 81.0], [85.026901, 22.0], [85.029602, 316.0], [86.032898, 14.0], [87.008904, 17.0], [87.045197, 73.0], [89.024498, 519.0], [90.027802, 19.0], [91.0401, 48.0], [93.0345, 19.0], [97.029404, 21.0], [99.045403, 58.0], [101.024498, 910.0], [102.027802, 37.0], [103.0401, 220.0], [111.045197, 150.0], [115.039902, 66.0], [119.035004, 91.0], [121.029503, 76.0], [127.0401, 33.0], [145.0504, 39.0], [147.055298, 71.0], [147.066406, 329.0], [148.048401, 21.0], [148.069702, 23.0], [163.062103, 17.0], [165.0215, 18.0], [165.041595, 148.0], [165.065598, 232.0], [165.076797, 999.0], [166.018005, 35.0], [166.046204, 25.0], [166.054398, 436.0], [166.080002, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 222.1618 Da; putative annotation: N/A; putative formula: C14H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_A4:scan:1182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344506", "EXTRACTSCAN": "22967", "SCANS": "22967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9303000000-8164485528d557a910c5"}, "peaks": [[55.685799, 45.0], [55.856098, 46.0], [57.034401, 107.0], [58.048, 45.0], [59.013599, 445.0], [69.034401, 97.0], [71.013603, 379.0], [73.029701, 104.0], [75.008904, 122.0], [78.200401, 48.0], [81.034599, 73.0], [83.050102, 368.0], [85.029701, 124.0], [85.973801, 45.0], [95.050301, 188.0], [97.029602, 202.0], [98.639, 54.0], [99.045303, 54.0], [101.023903, 54.0], [109.065903, 123.0], [111.080597, 52.0], [115.040199, 113.0], [121.066101, 111.0], [130.253494, 50.0], [133.708405, 51.0], [137.071503, 52.0], [139.1129, 54.0], [145.050598, 247.0], [147.348801, 52.0], [185.229202, 48.0], [229.1082, 67.0], [385.189911, 118.0], [385.226105, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 208.0735 Da; putative annotation: N/A; putative formula: C11H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run261:scan:1388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344507", "EXTRACTSCAN": "22968", "SCANS": "22968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1940000000-ff39ec082101961ceb55"}, "peaks": [[71.013802, 27.0], [73.029404, 180.0], [83.013802, 48.0], [85.029503, 16.0], [89.0243, 11.0], [93.0345, 30.0], [101.024399, 43.0], [113.024498, 35.0], [119.050301, 39.0], [120.053802, 10.0], [121.066002, 69.0], [145.029495, 13.0], [147.045303, 32.0], [149.060898, 19.0], [150.032501, 11.0], [161.045593, 15.0], [161.060806, 11.0], [165.055801, 999.0], [165.063599, 17.0], [165.068207, 14.0], [167.035202, 20.0], [173.499802, 23.0], [179.071503, 75.0], [189.055801, 44.0], [202.078796, 183.0], [202.095993, 36.0], [202.100601, 23.0], [207.066299, 235.0], [219.066299, 47.0], [237.076996, 131.0], [267.087494, 120.0], [327.108612, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 46.0412 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_M10_S3_W1:scan:1078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344508", "EXTRACTSCAN": "22969", "SCANS": "22969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2940000000-ac9764986358a9862616"}, "peaks": [[85.065697, 445.0], [122.059502, 999.0], [178.091507, 161.0], [196.078598, 338.0], [210.077393, 524.0], [210.085999, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:5055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344509", "EXTRACTSCAN": "22970", "SCANS": "22970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-3872191b42954265939c"}, "peaks": [[53.9701, 29.0], [58.177101, 28.0], [58.242298, 31.0], [59.013199, 57.0], [61.105301, 30.0], [67.281502, 35.0], [69.033897, 57.0], [71.013397, 205.0], [73.029297, 73.0], [74.344101, 36.0], [84.0215, 38.0], [85.029198, 301.0], [87.003098, 59.0], [87.008499, 999.0], [97.029297, 261.0], [103.040199, 125.0], [108.4347, 30.0], [113.0242, 78.0], [115.003502, 132.0], [157.013794, 87.0], [175.024704, 558.0], [217.035202, 242.0], [303.070801, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 982.462 Da; putative annotation: N/A; putative formula: C45H74O23)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1161.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_GA12_01_3303:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344510", "EXTRACTSCAN": "22971", "SCANS": "22971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1920000000-093e65c2a27141d71314"}, "peaks": [[85.031998, 166.0], [85.999397, 81.0], [89.033096, 129.0], [90.454002, 121.0], [97.027496, 91.0], [101.023399, 393.0], [109.030197, 82.0], [113.025597, 622.0], [119.035301, 418.0], [125.0271, 205.0], [126.022102, 69.0], [131.0354, 214.0], [143.036301, 394.0], [157.019104, 71.0], [159.030197, 173.0], [161.0439, 560.0], [163.060898, 506.0], [179.0569, 459.0], [180.056396, 106.0], [205.072998, 205.0], [221.0672, 584.0], [222.070404, 74.0], [241.144196, 95.0], [253.054703, 68.0], [259.023987, 71.0], [260.034607, 115.0], [263.081787, 245.0], [265.097687, 78.0], [273.980591, 84.0], [291.11969, 64.0], [305.097504, 120.0], [321.098785, 85.0], [449.218201, 131.0], [505.284393, 77.0], [545.240479, 100.0], [628.361816, 64.0], [776.424988, 77.0], [789.393921, 90.0], [790.403687, 74.0], [935.442627, 66.0], [938.458679, 77.0], [951.445129, 113.0], [953.463013, 140.0], [1082.520142, 92.0], [1097.503296, 219.0], [1098.525879, 74.0], [1101.762573, 93.0], [1114.538452, 99.0], [1115.522217, 999.0], [1116.509521, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CELLOBIOSE (delta mass: 256.1906 Da; putative annotation: N/A; putative formula: C12H24N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344511", "EXTRACTSCAN": "22972", "SCANS": "22972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0057590000-eeff6d7114401dd1c450"}, "peaks": [[114.988297, 32.0], [145.098099, 66.0], [229.199997, 76.0], [241.201797, 31.0], [271.173187, 33.0], [273.190887, 775.0], [284.16861, 67.0], [285.193604, 101.0], [315.196991, 177.0], [327.204803, 163.0], [345.215515, 555.0], [351.20401, 37.0], [357.209595, 189.0], [357.229004, 38.0], [368.955109, 58.0], [375.235992, 58.0], [399.213898, 40.0], [399.227509, 280.0], [417.230988, 684.0], [429.226593, 41.0], [435.230713, 31.0], [435.249115, 344.0], [453.164612, 64.0], [481.236786, 66.0], [505.160004, 22.0], [505.192413, 34.0], [507.255798, 45.0], [507.278809, 326.0], [551.207581, 47.0], [551.285522, 70.0], [595.365479, 24.0], [597.138672, 98.0], [597.291992, 999.0], [597.317017, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 790.3421 Da; putative annotation: N/A; putative formula: C54H42N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-B-CC:scan:9120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344512", "EXTRACTSCAN": "22973", "SCANS": "22973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-9800000001-152c0964156bc15fe8eb"}, "peaks": [[70.313202, 73.0], [70.357002, 81.0], [71.0121, 111.0], [72.991501, 320.0], [73.085602, 75.0], [75.007103, 134.0], [75.779602, 91.0], [80.642601, 73.0], [85.028, 329.0], [85.176498, 71.0], [86.715202, 83.0], [92.107399, 386.0], [96.933296, 77.0], [103.002197, 221.0], [113.023003, 999.0], [175.024307, 333.0], [193.034607, 211.0], [262.655212, 87.0], [383.490906, 93.0], [964.676819, 141.0], [964.876587, 108.0], [965.064575, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 150.0323 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_129:scan:2211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344513", "EXTRACTSCAN": "22974", "SCANS": "22974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i70-6900000000-9c3c493b0553e28e95fe"}, "peaks": [[50.088799, 143.0], [50.091202, 224.0], [53.518501, 105.0], [59.014198, 347.0], [60.594299, 99.0], [62.329102, 108.0], [63.833199, 106.0], [64.440804, 132.0], [71.011597, 180.0], [71.015297, 153.0], [72.994797, 111.0], [77.522697, 131.0], [85.029198, 569.0], [99.0112, 152.0], [102.935501, 157.0], [103.933197, 273.0], [104.930702, 189.0], [108.023102, 129.0], [113.024399, 533.0], [120.888496, 142.0], [123.042801, 365.0], [131.146896, 114.0], [145.400101, 111.0], [147.9263, 345.0], [167.035004, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Allopurinol riboside (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_152NEG:scan:2445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344514", "EXTRACTSCAN": "22975", "SCANS": "22975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0790000000-2fa52851affd02df2568"}, "peaks": [[92.025703, 16.0], [135.031998, 801.0], [173.473907, 16.0], [267.0755, 999.0], [335.063812, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 175.0964 Da; putative annotation: N/A; putative formula: C7H9N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-rf:scan:5455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344515", "EXTRACTSCAN": "22976", "SCANS": "22976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-1910000000-5a89295e1dfe05bd5e6f"}, "peaks": [[71.0075, 64.0], [73.016998, 64.0], [74.020798, 55.0], [83.013298, 55.0], [84.037003, 55.0], [87.010597, 55.0], [88.036201, 55.0], [89.0187, 258.0], [97.030502, 64.0], [101.016098, 193.0], [102.0485, 64.0], [113.0205, 55.0], [115.032997, 64.0], [119.032997, 55.0], [125.0158, 64.0], [129.099594, 64.0], [130.043503, 64.0], [130.682098, 55.0], [131.0793, 769.0], [139.583099, 55.0], [143.026199, 129.0], [145.057007, 55.0], [146.110107, 55.0], [155.044098, 55.0], [157.068405, 55.0], [161.040298, 258.0], [167.037704, 55.0], [173.089294, 193.0], [173.561096, 55.0], [173.911194, 55.0], [174.079895, 999.0], [179.054703, 193.0], [180.016998, 55.0], [181.829895, 55.0], [221.061005, 193.0], [233.018295, 55.0], [247.034698, 55.0], [263.074005, 64.0], [281.088593, 55.0], [290.020294, 55.0], [297.085114, 55.0], [307.112213, 55.0], [337.933411, 55.0], [345.057312, 55.0], [423.127197, 55.0], [472.248108, 55.0], [480.14209, 55.0], [498.178986, 55.0], [516.104492, 55.0], [516.213074, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 258.0628 Da; putative annotation: N/A; putative formula: C7H11N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:5744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344516", "EXTRACTSCAN": "22977", "SCANS": "22977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7914100000-de4967d2ef926e9059dc"}, "peaks": [[34.970001, 428.0], [59.012001, 999.0], [60.013802, 428.0], [63.166801, 428.0], [73.027298, 428.0], [89.020401, 999.0], [94.976303, 999.0], [96.956001, 428.0], [101.0177, 500.0], [111.0168, 428.0], [116.929199, 428.0], [143.040497, 500.0], [149.045593, 428.0], [155.035904, 428.0], [161.049698, 999.0], [169.009094, 428.0], [177.990204, 428.0], [178.880005, 428.0], [179.049194, 999.0], [197.089401, 428.0], [254.950302, 428.0], [258.978394, 428.0], [272.946503, 428.0], [341.096497, 428.0], [349.071991, 428.0], [357.110504, 428.0], [359.22229, 428.0], [377.101898, 428.0], [393.110809, 500.0], [393.269592, 428.0], [417.13501, 428.0], [437.081299, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 20.0067 Da; putative annotation: N/A; putative formula: C3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_E4_530:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344517", "EXTRACTSCAN": "22978", "SCANS": "22978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9404000000-e5380bb8578dc49a49c0"}, "peaks": [[59.012901, 209.0], [60.682999, 123.0], [62.821602, 134.0], [70.7285, 158.0], [71.013, 352.0], [89.024002, 487.0], [93.661797, 163.0], [94.817703, 160.0], [94.8237, 150.0], [99.760399, 150.0], [101.981598, 146.0], [102.168098, 162.0], [107.405899, 168.0], [117.041901, 157.0], [119.035103, 199.0], [148.173904, 151.0], [159.288101, 155.0], [223.939407, 174.0], [341.108398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEPROPIONIC ACID (delta mass: 15.9978 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:2603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344518", "EXTRACTSCAN": "22979", "SCANS": "22979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-9700000000-8a6a388467beca49be8e"}, "peaks": [[59.011398, 999.0], [60.015301, 428.0], [68.990097, 428.0], [78.005402, 428.0], [79.956299, 428.0], [83.018799, 428.0], [84.016701, 428.0], [90.000298, 428.0], [116.046997, 500.0], [122.023499, 428.0], [126.050697, 428.0], [134.024506, 999.0], [142.051804, 428.0], [170.070694, 500.0], [204.006195, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indol-4-ol, 3-[2-(ethylmethylamino)ethyl]- (delta mass: 2.3654 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S068:scan:15530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344519", "EXTRACTSCAN": "22980", "SCANS": "22980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0290000000-f25e7d3c8978029c0416"}, "peaks": [[125.024696, 87.0], [131.036499, 223.0], [146.058304, 47.0], [178.086105, 155.0], [216.0271, 57.0], [216.092499, 57.0], [216.104797, 286.0], [216.114304, 172.0], [216.599594, 342.0], [217.052094, 57.0], [217.069794, 230.0], [217.1409, 999.0], [219.1008, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 172.0738 Da; putative annotation: N/A; putative formula: C8H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344520", "EXTRACTSCAN": "22981", "SCANS": "22981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9815000000-e988240394f997440506"}, "peaks": [[57.033401, 125.0], [59.012901, 537.0], [69.0336, 135.0], [71.012901, 936.0], [72.991898, 297.0], [73.028503, 587.0], [75.007599, 340.0], [81.209503, 115.0], [83.049004, 139.0], [85.028297, 423.0], [87.007698, 322.0], [87.044197, 233.0], [95.049004, 230.0], [97.028297, 182.0], [97.064697, 147.0], [99.044098, 248.0], [101.023399, 158.0], [109.028603, 116.0], [110.023499, 174.0], [111.044296, 267.0], [113.023201, 179.0], [113.060501, 192.0], [115.038902, 279.0], [123.043999, 145.0], [125.023399, 197.0], [127.038696, 141.0], [137.060196, 133.0], [138.055099, 228.0], [139.039505, 491.0], [150.054993, 150.0], [151.039597, 235.0], [151.076294, 153.0], [169.050507, 116.0], [171.065796, 832.0], [175.096207, 339.0], [213.128204, 118.0], [220.718399, 230.0], [220.745407, 317.0], [269.093689, 125.0], [287.105499, 130.0], [317.122711, 181.0], [319.127014, 341.0], [325.129486, 149.0], [327.107697, 234.0], [327.144989, 212.0], [331.091309, 160.0], [345.107391, 182.0], [363.110596, 999.0], [363.162201, 389.0], [363.208008, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 458.1423 Da; putative annotation: N/A; putative formula: C20H26O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run957:scan:1292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344521", "EXTRACTSCAN": "22982", "SCANS": "22982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1721900000-f34b56bcf3de00335513"}, "peaks": [[85.029503, 30.0], [87.008698, 15.0], [89.024399, 96.0], [101.024399, 196.0], [103.0401, 83.0], [115.040199, 67.0], [119.035103, 42.0], [127.0401, 10.0], [131.035095, 79.0], [143.035004, 107.0], [145.050705, 30.0], [163.061203, 222.0], [202.078796, 112.0], [202.100693, 13.0], [205.071793, 119.0], [235.082397, 11.0], [265.092987, 44.0], [307.10379, 11.0], [325.114288, 104.0], [431.156097, 999.0], [431.181793, 14.0], [593.208984, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-4-methylquinolin-2-ol (delta mass: 141.1007 Da; putative annotation: N/A; putative formula: C5H11N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:27:scan:2166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344522", "EXTRACTSCAN": "22983", "SCANS": "22983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-dd1f45f51340ec61a1cd"}, "peaks": [[53.245998, 41.0], [60.1409, 45.0], [65.259499, 48.0], [89.807404, 41.0], [96.044403, 99.0], [112.104103, 48.0], [116.070396, 51.0], [128.490906, 46.0], [130.0867, 297.0], [157.052307, 85.0], [158.055893, 121.0], [171.068497, 188.0], [172.074707, 638.0], [173.079803, 999.0], [179.489197, 40.0], [183.077393, 172.0], [185.080307, 48.0], [186.054993, 64.0], [187.058304, 101.0], [199.181305, 60.0], [262.243988, 47.0], [270.134613, 46.0], [314.124695, 88.0], [314.172913, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 399.9737 Da; putative annotation: N/A; putative formula: C14H8O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344523", "EXTRACTSCAN": "22984", "SCANS": "22984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-7797270000-63fc15f74536a39888e5"}, "peaks": [[59.012402, 121.0], [71.012604, 331.0], [73.027901, 79.0], [85.028297, 49.0], [89.023102, 651.0], [99.007401, 184.0], [99.924301, 62.0], [101.0233, 323.0], [113.022903, 73.0], [115.919502, 46.0], [116.927498, 185.0], [131.033798, 151.0], [149.044403, 551.0], [191.056107, 162.0], [251.077194, 92.0], [255.029999, 108.0], [265.937897, 49.0], [283.025208, 182.0], [284.032196, 346.0], [285.040497, 999.0], [293.084808, 55.0], [311.103302, 75.0], [315.100006, 58.0], [328.960297, 41.0], [330.976013, 200.0], [341.967804, 127.0], [342.976593, 43.0], [343.948303, 58.0], [344.954498, 128.0], [346.970612, 45.0], [347.648987, 44.0], [358.970703, 426.0], [371.942505, 71.0], [372.946808, 74.0], [372.986603, 89.0], [373.960388, 55.0], [399.003906, 44.0], [400.978699, 51.0], [416.979889, 45.0], [447.091888, 201.0], [481.026215, 97.0], [489.148895, 90.0], [500.997101, 102.0], [503.01239, 49.0], [503.252014, 163.0], [518.935425, 66.0], [519.008484, 968.0], [520.000916, 49.0], [523.005981, 46.0], [533.007874, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 82.0031 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-3-E209_IR002__200:scan:4776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344524", "EXTRACTSCAN": "22985", "SCANS": "22985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9100000000-1087c39b4a3658f43c43"}, "peaks": [[56.350601, 138.0], [57.185101, 140.0], [59.012199, 999.0], [60.476002, 137.0], [65.227203, 132.0], [66.577202, 147.0], [69.474701, 134.0], [69.908501, 144.0], [71.0121, 926.0], [72.769203, 165.0], [73.620399, 141.0], [75.239502, 144.0], [89.022797, 620.0], [101.023102, 291.0], [150.390198, 165.0], [182.894501, 160.0], [242.468704, 182.0], [341.109711, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 194.0576 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344525", "EXTRACTSCAN": "22986", "SCANS": "22986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0397000000-2335639c3f0a2b4a5e68"}, "peaks": [[91.802597, 11.0], [109.028, 34.0], [117.032997, 15.0], [133.028107, 25.0], [134.036102, 26.0], [135.0439, 183.0], [147.0439, 29.0], [161.023407, 46.0], [179.033997, 136.0], [193.049805, 36.0], [239.143295, 13.0], [241.123596, 13.0], [249.128403, 43.0], [251.1073, 92.0], [252.115204, 33.0], [265.123291, 59.0], [267.138794, 993.0], [268.143097, 19.0], [284.105194, 15.0], [293.1185, 30.0], [311.054291, 12.0], [311.12851, 999.0], [312.131714, 23.0], [340.98291, 18.0], [505.184204, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 72.0208 Da; putative annotation: Glyceraldehyde; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-02h-1_IR002__388:scan:3692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344526", "EXTRACTSCAN": "22987", "SCANS": "22987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9810000000-aefdad75f15c3e3a73d8"}, "peaks": [[52.063301, 87.0], [59.0121, 999.0], [71.012001, 696.0], [85.027702, 139.0], [89.022697, 673.0], [95.691002, 111.0], [101.022598, 660.0], [109.728104, 102.0], [113.023003, 437.0], [117.003197, 120.0], [118.967796, 816.0], [121.049599, 153.0], [161.044601, 126.0], [201.025101, 186.0], [259.867889, 102.0], [282.699005, 133.0], [283.104706, 161.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"6-(2-1,2,3,4-tetrahydroisoquinolylsulfonyl)-1,3,4-trihydroquinolin-2-one CollisionEnergy:102040\"\" (delta mass: 90.0425 Da; putative annotation: N/A; putative formula: C2H6N2O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P38:scan:19599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344527", "EXTRACTSCAN": "22988", "SCANS": "22988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0319000000-49029e871e3142ac616f"}, "peaks": [[101.138603, 94.0], [161.046005, 999.0], [191.997696, 396.0], [234.849701, 415.0], [235.541794, 104.0], [341.000488, 368.0], [341.106201, 801.0], [341.1091, 358.0], [341.1091, 547.0], [341.11499, 613.0], [341.117889, 650.0], [342.422211, 236.0], [343.198914, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 244.0955 Da; putative annotation: N/A; putative formula: C12H20OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344528", "EXTRACTSCAN": "22989", "SCANS": "22989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9510100000-ba91d76d7891fd382d4e"}, "peaks": [[54.5425, 187.0], [57.0336, 338.0], [59.012699, 560.0], [70.196404, 181.0], [71.012802, 486.0], [72.991997, 574.0], [73.028297, 621.0], [75.007797, 402.0], [80.9562, 203.0], [83.049301, 327.0], [85.028702, 999.0], [87.007599, 513.0], [87.044403, 265.0], [89.023102, 342.0], [95.0495, 246.0], [97.028297, 321.0], [99.008202, 232.0], [99.044197, 274.0], [101.0233, 388.0], [104.383202, 172.0], [109.027702, 213.0], [111.0439, 371.0], [113.023102, 402.0], [115.038696, 226.0], [116.092796, 186.0], [123.0439, 201.0], [124.0392, 180.0], [125.059402, 244.0], [137.059998, 336.0], [139.0392, 585.0], [139.074493, 197.0], [145.050003, 216.0], [150.441803, 181.0], [164.070602, 191.0], [175.957001, 174.0], [221.365601, 365.0], [221.391602, 650.0], [363.116211, 282.0], [371.133514, 350.0], [407.102905, 662.0], [407.151703, 773.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 56.026 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344529", "EXTRACTSCAN": "22990", "SCANS": "22990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-6900000000-7a1de24827050dfdd7bb"}, "peaks": [[66.034103, 72.0], [94.030502, 999.0], [96.9608, 43.0], [123.030296, 293.0], [154.001007, 218.0], [164.071594, 676.0], [177.049194, 234.0], [194.115906, 184.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 70.0063 Da; putative annotation: N/A; putative formula: C3H2O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_AAM_S2_W1:scan:397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344530", "EXTRACTSCAN": "22991", "SCANS": "22991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-0859868c3fa33a15da69"}, "peaks": [[59.014702, 495.0], [61.987999, 190.0], [73.029701, 86.0], [81.037003, 73.0], [85.028801, 37.0], [87.008598, 999.0], [87.045303, 188.0], [111.020798, 318.0], [113.037399, 86.0], [115.0215, 238.0], [115.0783, 173.0], [125.060501, 68.0], [139.024307, 143.0], [139.049301, 475.0], [141.003098, 263.0], [142.011703, 72.0], [143.066193, 145.0], [151.037903, 99.0], [169.0457, 52.0], [171.011505, 527.0], [185.027695, 219.0], [187.052002, 55.0], [231.065506, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 101.9955 Da; putative annotation: N/A; putative formula: C3H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:6115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344531", "EXTRACTSCAN": "22992", "SCANS": "22992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0950000000-4b9688df091c13a4dcc5"}, "peaks": [[55.466702, 12.0], [94.0289, 16.0], [129.066299, 30.0], [130.069595, 22.0], [146.061005, 26.0], [149.059998, 12.0], [164.071503, 52.0], [165.072403, 18.0], [176.053207, 28.0], [176.057907, 18.0], [176.071198, 999.0], [188.071396, 43.0], [190.086807, 15.0], [191.058807, 54.0], [192.065796, 18.0], [206.081802, 88.0], [216.068405, 21.0], [220.061707, 97.0], [234.077301, 34.0], [234.111404, 24.0], [239.951004, 13.0], [247.578598, 14.0], [260.093109, 14.0], [278.067505, 336.0], [278.104095, 153.0], [278.136993, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 380.1325 Da; putative annotation: N/A; putative formula: C18H25N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_9:scan:588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344532", "EXTRACTSCAN": "22993", "SCANS": "22993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9310000000-162f6d21d5674046c18f"}, "peaks": [[59.012699, 379.0], [71.013, 379.0], [71.5839, 221.0], [72.992203, 322.0], [75.007797, 557.0], [85.028702, 220.0], [87.007797, 999.0], [89.023804, 352.0], [96.959099, 227.0], [99.008102, 546.0], [99.043999, 213.0], [110.974503, 253.0], [113.023201, 209.0], [129.384598, 219.0], [133.835495, 203.0], [136.901703, 214.0], [164.095505, 216.0], [175.197098, 246.0], [177.037399, 217.0], [225.625397, 386.0], [291.061798, 247.0], [354.888214, 259.0], [465.537506, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 578.1629 Da; putative annotation: N/A; putative formula: C40H22N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_16:scan:547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344533", "EXTRACTSCAN": "22994", "SCANS": "22994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9610000000-7fc7b87c4a823fb20313"}, "peaks": [[59.012798, 263.0], [61.2388, 106.0], [63.221401, 119.0], [71.012703, 363.0], [71.410202, 120.0], [72.991997, 270.0], [81.116402, 114.0], [85.028503, 274.0], [89.023201, 205.0], [95.0131, 207.0], [96.958702, 208.0], [101.022797, 134.0], [113.0233, 999.0], [139.001495, 175.0], [161.044998, 326.0], [225.693604, 231.0], [225.717102, 244.0], [603.149109, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 116.0277 Da; putative annotation: N/A; putative formula: CH4N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344534", "EXTRACTSCAN": "22995", "SCANS": "22995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-9401000000-0aba096f81c416e45c9a"}, "peaks": [[52.437302, 97.0], [56.450199, 98.0], [59.013901, 949.0], [60.9034, 98.0], [61.009998, 135.0], [61.575298, 94.0], [62.891998, 99.0], [67.0187, 128.0], [70.129601, 117.0], [71.013901, 701.0], [71.479698, 123.0], [75.008698, 150.0], [78.659599, 125.0], [79.8834, 107.0], [85.010101, 128.0], [85.029503, 455.0], [87.008698, 265.0], [91.459, 242.0], [93.0345, 999.0], [96.960297, 153.0], [98.123596, 126.0], [99.008598, 288.0], [100.897499, 123.0], [101.024597, 190.0], [103.026802, 117.0], [113.024498, 181.0], [115.020699, 417.0], [127.355797, 122.0], [133.709, 127.0], [152.428696, 138.0], [165.039993, 160.0], [173.026794, 134.0], [173.045593, 538.0], [191.039093, 151.0], [191.056, 594.0], [263.059296, 276.0], [353.111511, 743.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 76.0085 Da; putative annotation: N/A; putative formula: C2H5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344535", "EXTRACTSCAN": "22996", "SCANS": "22996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9510100000-0edb53c260cd75bc8687"}, "peaks": [[53.880501, 227.0], [59.013, 634.0], [60.025299, 253.0], [60.500999, 257.0], [69.033798, 263.0], [71.012901, 552.0], [72.992203, 685.0], [73.028503, 519.0], [75.008003, 564.0], [81.0336, 270.0], [85.028702, 543.0], [87.008202, 352.0], [89.023804, 618.0], [99.008301, 434.0], [99.0438, 340.0], [101.023697, 317.0], [108.054199, 264.0], [111.044502, 428.0], [112.267303, 254.0], [113.023102, 460.0], [115.039398, 333.0], [125.2556, 254.0], [129.018295, 251.0], [147.989197, 299.0], [160.843094, 294.0], [163.074997, 414.0], [188.197205, 250.0], [221.376999, 962.0], [324.332397, 248.0], [397.142487, 326.0], [433.173492, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 194.0947 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344536", "EXTRACTSCAN": "22997", "SCANS": "22997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9821200000-d6fec11af9558b95d1f8"}, "peaks": [[51.303299, 221.0], [57.0336, 272.0], [59.012901, 690.0], [69.033699, 282.0], [71.012802, 512.0], [72.992302, 944.0], [73.028503, 865.0], [75.007896, 907.0], [83.049301, 308.0], [85.028503, 955.0], [87.007896, 871.0], [87.044403, 343.0], [89.023201, 283.0], [97.028702, 469.0], [99.0075, 373.0], [99.044098, 589.0], [101.023499, 783.0], [110.0242, 258.0], [111.044197, 563.0], [113.023399, 491.0], [113.060204, 255.0], [115.039001, 450.0], [121.0653, 213.0], [123.0448, 580.0], [125.060204, 362.0], [127.039803, 399.0], [127.075302, 230.0], [129.018707, 325.0], [135.080307, 338.0], [137.059799, 284.0], [139.039093, 438.0], [143.034805, 234.0], [151.039307, 244.0], [151.075607, 253.0], [153.090607, 271.0], [163.039902, 230.0], [163.075897, 379.0], [179.070999, 278.0], [193.086807, 355.0], [205.087494, 322.0], [219.344101, 999.0], [219.370697, 675.0], [303.144714, 349.0], [369.925903, 220.0], [385.151306, 271.0], [395.136902, 433.0], [413.145905, 284.0], [431.1138, 345.0], [431.149109, 781.0], [431.197388, 568.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 234.0894 Da; putative annotation: N/A; putative formula: C8H11N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F3_neg_2:scan:1063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344537", "EXTRACTSCAN": "22998", "SCANS": "22998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-6920000000-57009ba0b5dc5f75091b"}, "peaks": [[57.033699, 353.0], [59.012901, 457.0], [71.012802, 288.0], [72.992203, 999.0], [73.028603, 527.0], [75.007896, 352.0], [80.964302, 230.0], [85.028603, 498.0], [87.007698, 731.0], [87.044403, 297.0], [95.049202, 203.0], [97.028603, 281.0], [99.044296, 260.0], [101.023598, 196.0], [107.049202, 245.0], [111.044296, 286.0], [113.023399, 320.0], [115.039597, 189.0], [121.065102, 263.0], [123.043999, 497.0], [125.060303, 288.0], [127.038803, 195.0], [131.034103, 211.0], [133.065399, 298.0], [135.044495, 222.0], [137.060303, 378.0], [139.038803, 219.0], [149.060196, 249.0], [151.039398, 246.0], [153.054794, 305.0], [159.081604, 229.0], [161.095901, 184.0], [163.075806, 291.0], [165.055496, 310.0], [165.091904, 202.0], [175.076096, 212.0], [179.071106, 263.0], [189.091995, 256.0], [191.106903, 269.0], [193.048294, 213.0], [193.0858, 283.0], [203.070496, 181.0], [203.1064, 243.0], [205.086502, 232.0], [207.067795, 185.0], [219.102097, 237.0], [220.802505, 649.0], [221.082306, 198.0], [233.082306, 222.0], [247.098694, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 40.0 eV (delta mass: 44.1869 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:13773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344538", "EXTRACTSCAN": "22999", "SCANS": "22999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9836000000-aff4f9bfcca8412e9e09"}, "peaks": [[55.0168, 152.0], [56.8871, 111.0], [57.434502, 120.0], [59.013199, 302.0], [60.034199, 117.0], [68.834099, 118.0], [71.013298, 313.0], [71.319099, 127.0], [71.674301, 128.0], [77.389999, 128.0], [79.393402, 148.0], [82.964401, 145.0], [84.053802, 141.0], [89.0242, 431.0], [90.114304, 144.0], [90.286201, 152.0], [101.024101, 150.0], [101.698997, 128.0], [104.221298, 154.0], [108.7752, 140.0], [110.143799, 147.0], [112.985603, 409.0], [113.0243, 162.0], [126.937897, 140.0], [136.326401, 155.0], [158.009598, 146.0], [164.992905, 157.0], [169.030396, 143.0], [179.056107, 202.0], [183.184998, 174.0], [190.841003, 178.0], [211.822998, 169.0], [240.079102, 164.0], [241.217407, 138.0], [256.067902, 182.0], [267.269287, 331.0], [280.178406, 154.0], [339.290009, 999.0], [340.293701, 226.0], [341.109589, 258.0], [370.440491, 216.0], [375.415588, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 452.3132 Da; putative annotation: N/A; putative formula: C20H45N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_G:scan:2543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344539", "EXTRACTSCAN": "23000", "SCANS": "23000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0900000000-049f7d3bffb8f9a35dab"}, "peaks": [[58.028301, 79.0], [59.012402, 38.0], [70.028297, 54.0], [73.253502, 15.0], [94.979202, 14.0], [96.007599, 48.0], [111.055099, 21.0], [113.034302, 13.0], [114.018501, 142.0], [116.513603, 10.0], [119.015701, 64.0], [129.065903, 23.0], [131.044998, 103.0], [155.045197, 840.0], [156.049301, 20.0], [173.056, 999.0], [174.059204, 44.0], [185.612595, 11.0], [203.430695, 10.0], [371.321289, 12.0], [558.431885, 11.0], [571.36731, 16.0], [580.267822, 12.0], [589.373596, 81.0], [601.013672, 10.0], [606.405518, 20.0], [607.406189, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 398.1788 Da; putative annotation: N/A; putative formula: C16H30O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:2290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344540", "EXTRACTSCAN": "23001", "SCANS": "23001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9813210000-a5c3705b90918eeb94cc"}, "peaks": [[55.0177, 429.0], [59.012501, 211.0], [68.008499, 141.0], [68.012398, 105.0], [69.033302, 56.0], [71.012604, 494.0], [72.991798, 94.0], [73.028198, 370.0], [75.0438, 71.0], [83.012604, 993.0], [83.017502, 68.0], [85.028099, 159.0], [87.007301, 57.0], [87.044098, 270.0], [87.048698, 68.0], [95.012398, 142.0], [96.911102, 62.0], [97.028099, 128.0], [99.0075, 483.0], [101.023102, 481.0], [111.044296, 65.0], [112.015404, 197.0], [113.023399, 244.0], [115.919701, 56.0], [116.927498, 139.0], [117.054604, 843.0], [125.023399, 214.0], [127.039001, 76.0], [128.034393, 62.0], [137.022903, 61.0], [139.038895, 119.0], [141.054901, 174.0], [143.033798, 93.0], [145.049606, 211.0], [157.050003, 276.0], [159.065308, 654.0], [171.065704, 164.0], [173.304596, 55.0], [201.076508, 116.0], [219.087006, 93.0], [260.050201, 57.0], [277.129913, 247.0], [295.139313, 221.0], [337.150513, 908.0], [360.868591, 62.0], [379.161194, 653.0], [437.202393, 999.0], [497.223511, 212.0], [561.15387, 172.0], [561.250977, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 595.2352 Da; putative annotation: N/A; putative formula: C31H37N3O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:4609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344541", "EXTRACTSCAN": "23002", "SCANS": "23002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-3901000000-d3c9fbc48805fd6b4d1f"}, "peaks": [[71.012703, 181.0], [71.013298, 271.0], [71.013901, 250.0], [71.014397, 155.0], [72.993103, 109.0], [75.008003, 173.0], [75.008598, 194.0], [75.009201, 133.0], [85.027496, 109.0], [85.028198, 242.0], [85.028999, 385.0], [85.029701, 399.0], [85.030502, 263.0], [85.031197, 131.0], [87.008202, 136.0], [87.008904, 162.0], [87.009697, 115.0], [95.013702, 112.0], [99.007797, 178.0], [99.008698, 224.0], [99.009697, 168.0], [107.034798, 201.0], [107.035797, 495.0], [107.036903, 812.0], [107.037903, 917.0], [107.039001, 638.0], [107.040001, 342.0], [107.0411, 109.0], [113.0214, 243.0], [113.022598, 548.0], [113.023697, 878.0], [113.024803, 935.0], [113.026001, 626.0], [113.0271, 321.0], [150.051605, 278.0], [150.053299, 609.0], [150.055099, 965.0], [150.056793, 999.0], [150.058502, 656.0], [150.060303, 328.0], [175.0215, 207.0], [175.023697, 328.0], [175.025803, 336.0], [175.028, 218.0], [326.073608, 166.0], [326.079193, 380.0], [326.084808, 611.0], [326.090393, 659.0], [326.095886, 446.0], [326.101501, 231.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 287.0798 Da; putative annotation: N/A; putative formula: C7H19N3O5P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344542", "EXTRACTSCAN": "23003", "SCANS": "23003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-2950000000-78ae7380e3b3a3696cfb"}, "peaks": [[71.014099, 44.0], [72.993401, 29.0], [85.0299, 233.0], [87.009102, 11.0], [87.326599, 10.0], [89.024696, 20.0], [93.034897, 17.0], [95.014198, 79.0], [99.0093, 24.0], [108.0709, 11.0], [113.025002, 608.0], [115.004204, 20.0], [130.617706, 10.0], [131.035904, 14.0], [133.015198, 21.0], [135.731903, 12.0], [136.481003, 11.0], [157.014496, 11.0], [173.474304, 28.0], [175.025894, 247.0], [182.062698, 10.0], [190.797699, 13.0], [196.078094, 30.0], [197.085495, 51.0], [198.093704, 658.0], [207.100601, 11.0], [219.219604, 10.0], [229.998306, 12.0], [240.068207, 45.0], [242.083496, 65.0], [246.894302, 10.0], [286.074005, 999.0], [290.358795, 10.0], [303.058594, 11.0], [373.370789, 11.0], [449.634491, 11.0], [462.105988, 35.0], [462.187012, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 286.1201 Da; putative annotation: N/A; putative formula: C17H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344543", "EXTRACTSCAN": "23004", "SCANS": "23004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-8930000000-b1cf5e735c169abdec34"}, "peaks": [[59.012798, 611.0], [69.0336, 245.0], [71.013, 372.0], [72.992203, 662.0], [73.028503, 999.0], [75.007896, 318.0], [81.033401, 215.0], [83.0495, 220.0], [85.028503, 368.0], [87.007797, 664.0], [87.044098, 263.0], [97.028801, 438.0], [97.065102, 219.0], [99.007698, 277.0], [99.044197, 277.0], [101.023598, 301.0], [109.028801, 369.0], [109.065002, 214.0], [111.044296, 421.0], [113.024101, 363.0], [115.039299, 337.0], [116.927597, 374.0], [121.065002, 286.0], [123.044403, 371.0], [125.023697, 332.0], [125.059998, 204.0], [135.080902, 199.0], [137.059906, 293.0], [139.039597, 217.0], [149.060104, 206.0], [151.075806, 190.0], [161.060303, 211.0], [163.075607, 214.0], [165.055405, 199.0], [167.070694, 203.0], [175.076096, 238.0], [177.055099, 204.0], [189.091202, 249.0], [191.070908, 268.0], [199.074707, 234.0], [203.106705, 224.0], [213.091599, 226.0], [219.486893, 576.0], [219.514404, 478.0], [227.107697, 190.0], [229.085693, 232.0], [255.103302, 321.0], [303.125885, 229.0], [303.160004, 226.0], [387.148102, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6,7-Dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)acetic acid (delta mass: 43.9908 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:19_Schmitt_Kopplin_M_Neg_MS2_3_28_07_2021:scan:783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344544", "EXTRACTSCAN": "23005", "SCANS": "23005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0960000000-c736671e5089177a00c1"}, "peaks": [[96.045998, 394.0], [121.066299, 394.0], [145.054001, 212.0], [145.067505, 212.0], [145.101898, 212.0], [145.104294, 212.0], [146.078201, 212.0], [147.067795, 212.0], [147.077698, 212.0], [147.081406, 212.0], [148.0383, 212.0], [148.042099, 212.0], [148.044495, 212.0], [148.082993, 212.0], [148.087997, 212.0], [149.046906, 212.0], [150.057693, 212.0], [150.076508, 212.0], [152.074402, 212.0], [152.709305, 212.0], [155.132294, 212.0], [155.530396, 212.0], [162.055801, 605.0], [162.092102, 605.0], [162.094696, 394.0], [163.027603, 212.0], [163.044495, 212.0], [163.083603, 212.0], [163.109695, 212.0], [163.116196, 212.0], [163.118805, 212.0], [163.752808, 212.0], [164.0728, 212.0], [165.069, 212.0], [166.052399, 212.0], [173.047607, 212.0], [173.071793, 212.0], [188.108597, 394.0], [206.043106, 394.0], [206.117798, 817.0], [232.096497, 394.0], [250.082703, 394.0], [250.105194, 999.0], [250.110107, 999.0], [250.114899, 394.0], [250.124603, 605.0], [294.093689, 394.0], [294.097198, 394.0], [294.102386, 817.0], [294.13739, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 254.2267 Da; putative annotation: N/A; putative formula: C15H31N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.336000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096976_n:scan:1568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344545", "EXTRACTSCAN": "23006", "SCANS": "23006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac1-9661470000-1314ce073d45d12cd410"}, "peaks": [[58.041302, 151.0], [59.012402, 613.0], [61.491199, 155.0], [71.012299, 248.0], [89.023102, 282.0], [101.022903, 237.0], [139.984207, 208.0], [173.710007, 180.0], [183.479996, 207.0], [188.462402, 206.0], [206.388702, 217.0], [215.036194, 189.0], [228.754196, 184.0], [271.228912, 477.0], [355.531006, 244.0], [433.282196, 702.0], [582.559326, 221.0], [595.337219, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179935-02!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 149.9948 Da; putative annotation: N/A; putative formula: CH3N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:9788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344546", "EXTRACTSCAN": "23007", "SCANS": "23007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9655300000-301cb76cc94eb7a72c37"}, "peaks": [[51.73, 186.0], [53.5742, 178.0], [55.999401, 210.0], [58.2565, 207.0], [64.709999, 212.0], [71.9245, 195.0], [72.499603, 244.0], [81.523102, 224.0], [82.817596, 210.0], [85.276001, 199.0], [92.430603, 226.0], [94.555603, 242.0], [101.399498, 219.0], [107.021004, 239.0], [108.516998, 217.0], [117.909103, 221.0], [141.758408, 225.0], [169.014496, 482.0], [170.018295, 227.0], [205.087097, 579.0], [212.893997, 226.0], [240.410599, 241.0], [259.048798, 262.0], [262.362915, 223.0], [300.998993, 300.0], [315.098999, 235.0], [327.124115, 999.0], [469.026886, 240.0], [477.121185, 303.0], [477.178314, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 292.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S021:scan:20350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344547", "EXTRACTSCAN": "23008", "SCANS": "23008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0941800000-9890b0da5002a0f45729"}, "peaks": [[101.025803, 56.0], [103.0065, 78.0], [113.026199, 595.0], [114.030701, 48.0], [115.006897, 42.0], [129.020203, 33.0], [131.037598, 70.0], [133.014008, 43.0], [157.019302, 40.0], [166.068497, 83.0], [175.027496, 524.0], [176.028702, 73.0], [192.440704, 32.0], [193.038193, 662.0], [194.037796, 78.0], [194.0616, 40.0], [195.053207, 111.0], [222.113998, 29.0], [229.032104, 98.0], [230.022598, 26.0], [230.040298, 112.0], [231.036697, 29.0], [258.018402, 34.0], [266.017395, 329.0], [267.021301, 86.0], [268.013489, 276.0], [269.016815, 53.0], [270.007385, 32.0], [270.017487, 27.0], [291.990997, 101.0], [293.996185, 38.0], [310.004395, 188.0], [311.014496, 37.0], [312.005005, 173.0], [313.015106, 24.0], [313.996399, 49.0], [347.221191, 26.0], [479.223785, 377.0], [480.232086, 187.0], [481.126099, 62.0], [481.245209, 999.0], [482.249207, 478.0], [483.162994, 36.0], [483.247314, 98.0], [483.271698, 48.0], [484.513092, 106.0], [485.167786, 43.0], [485.227814, 77.0], [485.248413, 24.0], [485.718994, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 115.0407 Da; putative annotation: N/A; putative formula: C2H6N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I48:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344548", "EXTRACTSCAN": "23009", "SCANS": "23009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-4930000000-e8d77b88a50425dfde84"}, "peaks": [[59.0144, 999.0], [61.9902, 83.0], [68.996201, 44.0], [70.065498, 122.0], [71.015999, 117.0], [72.045601, 297.0], [74.0252, 114.0], [80.967903, 95.0], [81.023399, 48.0], [91.054298, 69.0], [100.001801, 26.0], [107.059303, 27.0], [111.0233, 56.0], [113.036003, 751.0], [114.037102, 296.0], [120.050797, 289.0], [130.0513, 30.0], [130.086502, 30.0], [132.082794, 220.0], [135.0672, 92.0], [136.043304, 123.0], [138.056503, 403.0], [144.045395, 214.0], [144.072998, 127.0], [149.060196, 258.0], [152.051605, 33.0], [160.075607, 33.0], [174.055496, 183.0], [178.050293, 379.0], [178.0858, 106.0], [204.065201, 292.0], [220.078995, 206.0], [220.098206, 372.0], [220.145004, 617.0], [264.087494, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 818.4592 Da; putative annotation: N/A; putative formula: C45H58N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.505000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344549", "EXTRACTSCAN": "23010", "SCANS": "23010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-7940000000-7a0b596eb8708b3c09ff"}, "peaks": [[68.467201, 161.0], [69.9617, 195.0], [71.012901, 804.0], [89.023598, 999.0], [95.0131, 208.0], [96.959099, 252.0], [101.023697, 334.0], [113.023499, 530.0], [121.558998, 197.0], [124.016403, 272.0], [125.931396, 175.0], [131.686096, 218.0], [161.044296, 932.0], [172.281006, 200.0], [189.343002, 167.0], [200.347794, 189.0], [209.085205, 394.0], [220.622894, 581.0], [220.648804, 406.0], [448.811096, 178.0], [795.753784, 178.0], [979.498413, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 163.9425 Da; putative annotation: N/A; putative formula: C4H4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:ck-480:scan:34342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344550", "EXTRACTSCAN": "23011", "SCANS": "23011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2c-9632000000-e2f418cda0e78c940f27"}, "peaks": [[50.022099, 65.0], [50.5588, 82.0], [53.483799, 56.0], [59.014, 312.0], [60.609001, 72.0], [68.935997, 67.0], [71.011703, 120.0], [74.991203, 82.0], [76.687897, 62.0], [84.991096, 151.0], [85.027397, 169.0], [86.869698, 62.0], [89.812599, 63.0], [91.0224, 789.0], [92.022102, 82.0], [93.019402, 134.0], [99.006699, 494.0], [110.975601, 116.0], [113.0224, 299.0], [119.276199, 63.0], [124.9916, 67.0], [141.017395, 139.0], [146.442505, 58.0], [151.056107, 999.0], [187.0233, 223.0], [198.072205, 75.0], [214.492096, 69.0], [232.966293, 102.0], [255.233704, 65.0], [261.042114, 370.0], [266.9823, 132.0], [271.150696, 143.0], [282.996094, 121.0], [301.024506, 88.0], [315.042206, 119.0], [315.139893, 161.0], [315.180511, 82.0], [315.254791, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 488.2038 Da; putative annotation: N/A; putative formula: C18H36N2O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:1127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344551", "EXTRACTSCAN": "23012", "SCANS": "23012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9555001000-d102a4b5986ce89a7f23"}, "peaks": [[59.014198, 999.0], [68.875702, 149.0], [71.014198, 358.0], [73.0299, 687.0], [83.014503, 296.0], [84.723801, 176.0], [85.029999, 173.0], [89.025002, 235.0], [101.025101, 466.0], [119.051399, 200.0], [121.310402, 155.0], [129.019897, 332.0], [145.031403, 153.0], [163.040802, 463.0], [176.5383, 163.0], [209.067703, 654.0], [211.050598, 265.0], [218.237701, 173.0], [227.033401, 200.0], [235.060898, 173.0], [238.559799, 185.0], [244.061905, 151.0], [265.061615, 217.0], [302.539886, 167.0], [309.049713, 255.0], [341.079895, 305.0], [355.106812, 418.0], [377.088898, 901.0], [679.268494, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoroindole (delta mass: 42.0044 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_5_D:scan:2826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344552", "EXTRACTSCAN": "23013", "SCANS": "23013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-555ff629d3338dd307e8"}, "peaks": [[59.012299, 39.0], [91.919701, 11.0], [92.927597, 20.0], [92.9944, 33.0], [93.033203, 11.0], [106.041, 58.0], [111.007599, 28.0], [119.0158, 12.0], [121.028099, 37.0], [130.991104, 11.0], [133.028305, 226.0], [134.036102, 999.0], [134.974396, 23.0], [135.039093, 49.0], [137.012497, 11.0], [137.0233, 323.0], [139.038803, 110.0], [149.023499, 27.0], [150.031403, 33.0], [164.010803, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 792.3556 Da; putative annotation: N/A; putative formula: C44H58O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4b-B-CC:scan:9714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344553", "EXTRACTSCAN": "23014", "SCANS": "23014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-5910100011-6bc72efc0ed34564b56e"}, "peaks": [[71.0121, 281.0], [72.991501, 618.0], [84.2994, 167.0], [92.111298, 827.0], [99.076202, 176.0], [101.023003, 206.0], [103.001999, 196.0], [105.017799, 222.0], [111.073502, 188.0], [113.023102, 883.0], [155.989304, 202.0], [161.007996, 235.0], [173.374405, 163.0], [193.035095, 999.0], [207.335907, 173.0], [219.927505, 160.0], [219.954605, 151.0], [220.343399, 185.0], [430.062714, 225.0], [459.083313, 233.0], [508.792908, 182.0], [823.384094, 407.0], [948.505615, 199.0], [965.164612, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 148.0568 Da; putative annotation: N/A; putative formula: C6H14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P15:scan:28826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344554", "EXTRACTSCAN": "23015", "SCANS": "23015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0290000000-4457ed1d81c881da4dd3"}, "peaks": [[114.7145, 100.0], [115.024498, 275.0], [147.043106, 302.0], [157.036194, 337.0], [174.980804, 270.0], [174.987106, 249.0], [174.987106, 252.0], [174.989197, 182.0], [175.991196, 252.0], [176.807907, 85.0], [225.756699, 176.0], [234.049301, 73.0], [235.027603, 149.0], [235.037292, 284.0], [235.039703, 123.0], [235.039703, 287.0], [235.042206, 114.0], [235.042206, 261.0], [235.042206, 369.0], [235.044601, 129.0], [235.044601, 179.0], [235.044601, 425.0], [235.044601, 574.0], [235.044601, 999.0], [235.046997, 179.0], [235.046997, 258.0], [235.0495, 249.0], [235.793106, 205.0], [236.049393, 100.0], [277.08371, 103.0], [277.08371, 167.0], [277.08371, 275.0], [277.086395, 193.0], [277.091705, 117.0], [277.091705, 287.0], [277.091705, 809.0], [277.094299, 114.0], [277.094299, 155.0], [277.096893, 114.0], [277.099609, 129.0], [277.530914, 76.0], [278.095093, 366.0], [278.097687, 255.0], [278.877289, 179.0], [279.092285, 161.0], [279.09491, 220.0], [284.097198, 193.0], [304.021301, 187.0], [311.062988, 264.0], [397.119385, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 80.0261 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096984_n:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344555", "EXTRACTSCAN": "23016", "SCANS": "23016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3940000000-34cd0761f20837fde809"}, "peaks": [[59.012402, 282.0], [69.032997, 167.0], [71.012398, 273.0], [72.9916, 247.0], [75.007301, 171.0], [83.048798, 311.0], [85.028099, 317.0], [95.048698, 127.0], [96.958801, 540.0], [97.027901, 223.0], [99.007401, 146.0], [99.043999, 146.0], [107.048897, 236.0], [109.028198, 261.0], [111.0075, 138.0], [111.043701, 223.0], [113.023499, 184.0], [115.002701, 143.0], [115.038696, 256.0], [117.018204, 161.0], [123.044197, 283.0], [125.0233, 292.0], [125.059601, 302.0], [127.039299, 179.0], [128.033798, 192.0], [137.022995, 183.0], [137.033905, 127.0], [137.060104, 213.0], [139.039398, 202.0], [143.0336, 151.0], [145.061401, 152.0], [151.0392, 205.0], [151.075897, 232.0], [153.018494, 196.0], [153.055206, 230.0], [167.033905, 162.0], [169.0504, 241.0], [169.085403, 207.0], [176.897202, 243.0], [189.076202, 570.0], [195.030899, 216.0], [195.066605, 291.0], [197.009598, 133.0], [209.045502, 530.0], [213.040695, 147.0], [213.075302, 173.0], [256.854004, 411.0], [257.031097, 630.0], [257.067993, 999.0], [257.104889, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6H-Indolo[2,3-b]quinoline (delta mass: 2.4229 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S083:scan:3528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344556", "EXTRACTSCAN": "23017", "SCANS": "23017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0290000000-6f88e44e72a26cc705fc"}, "peaks": [[110.0672, 71.0], [114.057098, 144.0], [127.0905, 102.0], [155.085098, 365.0], [204.086304, 194.0], [213.052002, 198.0], [215.002701, 133.0], [215.052505, 465.0], [216.055801, 266.0], [217.079498, 999.0], [218.082703, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 492.3839 Da; putative annotation: N/A; putative formula: C29H53N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096864_n:scan:2254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344557", "EXTRACTSCAN": "23018", "SCANS": "23018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-9413002000-f10f7d8a120df42a87db"}, "peaks": [[55.250198, 330.0], [59.012402, 666.0], [71.012299, 574.0], [75.5196, 386.0], [78.671303, 375.0], [89.0233, 999.0], [101.0233, 776.0], [119.033699, 445.0], [179.055206, 540.0], [202.694, 406.0], [317.052612, 387.0], [317.097687, 416.0], [317.186615, 442.0], [643.106079, 450.0], [671.439575, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 156.0425 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344558", "EXTRACTSCAN": "23019", "SCANS": "23019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8955000000-d983b060a38581260612"}, "peaks": [[57.033699, 92.0], [59.012798, 263.0], [69.033501, 95.0], [71.012901, 298.0], [72.992104, 426.0], [73.028503, 257.0], [75.007698, 141.0], [79.018097, 234.0], [81.033501, 78.0], [83.012901, 77.0], [85.028503, 227.0], [87.007698, 121.0], [87.044296, 110.0], [89.023399, 90.0], [96.044601, 76.0], [97.028503, 159.0], [99.007797, 86.0], [99.044296, 88.0], [100.987099, 72.0], [101.023399, 668.0], [111.044197, 159.0], [112.039398, 79.0], [113.023598, 228.0], [115.039001, 110.0], [122.060097, 141.0], [124.039703, 132.0], [126.055199, 107.0], [127.039597, 79.0], [129.0186, 111.0], [136.075699, 117.0], [140.071106, 127.0], [143.034607, 79.0], [155.034195, 418.0], [173.045303, 116.0], [176.106995, 98.0], [190.087006, 89.0], [203.054596, 85.0], [219.1129, 204.0], [220.053101, 168.0], [220.078705, 103.0], [220.097794, 112.0], [231.113403, 95.0], [245.128006, 105.0], [246.113403, 73.0], [263.102997, 284.0], [263.139893, 318.0], [289.125, 154.0], [303.150391, 73.0], [307.095306, 624.0], [307.1315, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 200.0599 Da; putative annotation: N/A; putative formula: C9H13O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344559", "EXTRACTSCAN": "23020", "SCANS": "23020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-4902000000-c5ea22c558389fcfcd01"}, "peaks": [[59.010201, 53.0], [59.012501, 555.0], [61.8806, 59.0], [61.986698, 170.0], [71.012299, 163.0], [71.167297, 55.0], [72.991402, 79.0], [85.027901, 98.0], [87.007401, 68.0], [89.022903, 165.0], [94.4161, 59.0], [101.022903, 382.0], [113.022903, 137.0], [121.028099, 215.0], [123.043503, 103.0], [137.059494, 290.0], [146.940201, 71.0], [147.194, 63.0], [149.023407, 130.0], [163.0383, 341.0], [180.042297, 89.0], [181.0495, 999.0], [182.450607, 67.0], [187.271896, 62.0], [193.050903, 64.0], [193.070999, 210.0], [197.045395, 82.0], [272.713104, 59.0], [281.751892, 59.0], [310.444885, 80.0], [347.170105, 180.0], [357.119293, 555.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 163.1612 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344560", "EXTRACTSCAN": "23021", "SCANS": "23021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-1927000000-55ebf6792309849e5335"}, "peaks": [[57.124599, 35.0], [58.7985, 38.0], [59.014198, 58.0], [70.862801, 39.0], [75.009499, 128.0], [87.009399, 39.0], [89.024803, 39.0], [99.008698, 38.0], [108.553398, 39.0], [129.020401, 97.0], [130.024094, 68.0], [135.044693, 57.0], [136.0504, 96.0], [159.0327, 63.0], [162.030304, 42.0], [177.043198, 103.0], [178.047302, 72.0], [179.036804, 49.0], [179.108795, 72.0], [180.039902, 83.0], [180.112396, 102.0], [195.051605, 930.0], [196.055496, 709.0], [223.859695, 54.0], [239.849701, 110.0], [245.155899, 54.0], [246.160706, 231.0], [267.845215, 49.0], [272.13681, 74.0], [290.150299, 104.0], [296.210693, 53.0], [312.208313, 191.0], [314.223694, 303.0], [340.093597, 70.0], [340.201508, 447.0], [358.100586, 79.0], [358.213593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 60.9522 Da; putative annotation: N/A; putative formula: NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_A_1_NEG_C18:scan:9663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344561", "EXTRACTSCAN": "23022", "SCANS": "23022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-6bb6b91e5cf2da4e52f2"}, "peaks": [[79.957001, 167.0], [80.956497, 15.0], [80.964996, 22.0], [98.939003, 18.0], [133.065399, 90.0], [134.069, 999.0], [134.080002, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 146.0734 Da; putative annotation: N/A; putative formula: C10H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301327_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_3_Neg:scan:646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344562", "EXTRACTSCAN": "23023", "SCANS": "23023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9800010000-4b6fb80f0a9937b52b61"}, "peaks": [[57.033699, 394.0], [59.012901, 752.0], [69.0336, 310.0], [71.012901, 416.0], [72.992203, 931.0], [73.028503, 533.0], [75.007698, 379.0], [79.956596, 359.0], [80.964401, 668.0], [81.033401, 288.0], [83.0494, 345.0], [85.028503, 450.0], [87.007698, 999.0], [95.049202, 345.0], [96.959198, 420.0], [97.028198, 338.0], [99.007797, 256.0], [99.044502, 291.0], [101.023804, 338.0], [107.049896, 287.0], [111.008102, 314.0], [111.044197, 436.0], [113.023499, 428.0], [115.0392, 300.0], [116.928101, 245.0], [121.065399, 342.0], [123.044197, 397.0], [125.023804, 365.0], [125.060204, 255.0], [135.044495, 339.0], [135.080597, 300.0], [137.060501, 450.0], [139.039505, 382.0], [147.080994, 296.0], [149.059906, 352.0], [161.059601, 341.0], [163.075699, 264.0], [165.054703, 282.0], [165.091797, 287.0], [167.071106, 346.0], [175.076096, 308.0], [177.056, 340.0], [177.092102, 384.0], [203.106903, 262.0], [225.003998, 284.0], [231.103104, 308.0], [303.126312, 244.0], [453.139099, 257.0], [471.106415, 276.0], [515.147583, 954.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 130.0423 Da; putative annotation: N/A; putative formula: C2H6N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301371_JF_TREC_SW_SPE_DOM_RSC_LSI_02_PPL_1_Neg:scan:946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344563", "EXTRACTSCAN": "23024", "SCANS": "23024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9800100000-41e38dfaff19ffb135e8"}, "peaks": [[57.0336, 483.0], [59.012798, 999.0], [69.0336, 239.0], [71.012901, 385.0], [72.992104, 882.0], [73.028702, 682.0], [75.007896, 259.0], [78.917999, 311.0], [79.956299, 447.0], [80.916, 247.0], [80.964302, 576.0], [83.049103, 276.0], [85.028702, 595.0], [87.007599, 772.0], [95.049103, 231.0], [97.028503, 386.0], [99.008202, 419.0], [99.044098, 222.0], [101.023499, 312.0], [107.049103, 263.0], [109.065201, 249.0], [111.008003, 284.0], [111.044098, 362.0], [113.0233, 383.0], [116.927696, 280.0], [121.065002, 273.0], [123.044502, 389.0], [125.023598, 396.0], [125.0597, 224.0], [137.023697, 294.0], [137.059998, 336.0], [139.039398, 383.0], [147.044601, 233.0], [149.060196, 279.0], [149.097198, 252.0], [161.097, 309.0], [163.075806, 392.0], [165.054901, 244.0], [173.060394, 240.0], [175.076508, 300.0], [175.112396, 257.0], [177.055695, 233.0], [177.091293, 249.0], [191.070801, 243.0], [191.107605, 236.0], [201.091904, 234.0], [205.0867, 300.0], [225.087601, 232.0], [455.156891, 288.0], [499.110687, 857.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxypyridine-2-methanol (delta mass: 26.9997 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_51:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344564", "EXTRACTSCAN": "23025", "SCANS": "23025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-188a3c69b7c5f499e084"}, "peaks": [[66.034798, 25.0], [82.683197, 16.0], [92.026497, 23.0], [93.028801, 29.0], [93.034401, 92.0], [94.037697, 341.0], [95.049896, 91.0], [96.053299, 272.0], [106.037697, 70.0], [107.050499, 33.0], [108.045403, 70.0], [108.053299, 349.0], [121.027603, 19.0], [122.032501, 226.0], [123.044701, 148.0], [124.048203, 999.0], [130.075195, 17.0], [133.851807, 17.0], [134.032898, 37.0], [137.312698, 17.0], [150.026703, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 444.3546 Da; putative annotation: N/A; putative formula: C21H40N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096986_n:scan:2256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344565", "EXTRACTSCAN": "23026", "SCANS": "23026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-7900001000-a716cd6fae424a0e0f4e"}, "peaks": [[53.698002, 111.0], [59.012402, 999.0], [71.012398, 707.0], [72.991501, 349.0], [73.028, 110.0], [78.957397, 125.0], [84.1036, 98.0], [85.027901, 215.0], [89.023003, 843.0], [101.022903, 769.0], [112.9841, 729.0], [113.023003, 536.0], [119.0336, 376.0], [121.028198, 382.0], [123.079399, 121.0], [125.095802, 273.0], [126.904198, 148.0], [152.291702, 124.0], [171.100906, 174.0], [187.096497, 246.0], [193.034607, 251.0], [593.41803, 146.0], [637.289001, 241.0], [637.400818, 613.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 360.1219 Da; putative annotation: N/A; putative formula: C20H24O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096984_n:scan:981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344566", "EXTRACTSCAN": "23027", "SCANS": "23027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029t-4903000000-421d77a26c78cea8a0ef"}, "peaks": [[57.033199, 115.0], [59.012402, 500.0], [59.681099, 70.0], [64.532097, 66.0], [67.096001, 73.0], [71.012398, 653.0], [72.991501, 87.0], [73.028099, 262.0], [78.957802, 74.0], [85.028099, 216.0], [87.007301, 75.0], [88.571503, 69.0], [89.022903, 288.0], [91.590103, 70.0], [93.033203, 101.0], [99.007401, 118.0], [101.023102, 524.0], [111.007797, 96.0], [113.023201, 315.0], [117.3134, 75.0], [123.044197, 191.0], [125.023201, 162.0], [126.8909, 71.0], [131.033798, 236.0], [134.036301, 183.0], [135.016602, 73.0], [137.0233, 502.0], [149.059906, 999.0], [152.010498, 178.0], [153.0186, 89.0], [161.044693, 533.0], [163.039398, 105.0], [167.033905, 947.0], [181.049805, 116.0], [197.044998, 128.0], [197.081696, 95.0], [199.5354, 94.0], [227.092194, 132.0], [281.067993, 341.0], [311.078491, 442.0], [317.141388, 154.0], [331.17691, 992.0], [346.822296, 83.0], [347.150299, 724.0], [463.219696, 310.0], [509.172302, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 128.0587 Da; putative annotation: N-Methyl-L-asparagine; putative formula: C5H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS316:20101205_25_neg_28:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344567", "EXTRACTSCAN": "23028", "SCANS": "23028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-488467008acea39869a9"}, "peaks": [[109.041397, 66.0], [109.929199, 24.0], [127.027, 11.0], [127.052002, 999.0], [128.035507, 45.0], [145.0625, 116.0], [158.093796, 11.0], [194.093903, 23.0], [196.9505, 17.0], [211.119995, 68.0], [212.106201, 10.0], [227.069, 13.0], [229.130005, 17.0], [237.099899, 24.0], [238.083694, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 111.0318 Da; putative annotation: PYROGLUTAMIC ACID; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344568", "EXTRACTSCAN": "23029", "SCANS": "23029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1910000000-996f3b81b60106b9eeb7"}, "peaks": [[59.012402, 13.0], [71.012299, 16.0], [82.028397, 149.0], [84.044098, 34.0], [91.800797, 15.0], [98.059601, 11.0], [109.0392, 11.0], [109.075798, 19.0], [110.023499, 55.0], [112.038902, 28.0], [116.070396, 263.0], [116.078796, 10.0], [122.0961, 11.0], [127.050102, 83.0], [128.034103, 999.0], [151.086594, 17.0], [153.102493, 18.0], [157.133408, 20.0], [166.086304, 74.0], [167.045395, 14.0], [167.081696, 17.0], [183.1129, 125.0], [194.092804, 10.0], [195.076996, 18.0], [227.103104, 93.0], [227.138794, 10.0], [238.082794, 127.0], [239.066498, 85.0], [250.155807, 16.0], [294.146088, 38.0], [338.136597, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 340.1885 Da; putative annotation: (2E,4E)-7,12-Dihydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid; putative formula: C18H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:3348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344569", "EXTRACTSCAN": "23030", "SCANS": "23030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg2-9410000000-61098d5c5a3423dbb0bc"}, "peaks": [[59.012402, 996.0], [69.370201, 653.0], [71.012497, 695.0], [73.028297, 291.0], [85.458298, 116.0], [87.320602, 131.0], [89.023201, 928.0], [92.556099, 123.0], [96.779404, 288.0], [99.007599, 364.0], [101.022903, 540.0], [110.614502, 125.0], [113.022697, 168.0], [131.0336, 172.0], [149.0439, 999.0], [191.054901, 228.0], [214.245102, 142.0], [221.387604, 127.0], [250.873901, 137.0], [265.937714, 135.0], [344.651703, 171.0], [409.214691, 190.0], [441.854889, 154.0], [441.924103, 126.0], [503.24939, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 218.0312 Da; putative annotation: N/A; putative formula: C4H7N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "758.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_2_2:scan:1966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344570", "EXTRACTSCAN": "23031", "SCANS": "23031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000190000-1fa6ba47a4c796fd04ef"}, "peaks": [[272.955688, 34.0], [328.053406, 56.0], [408.009705, 52.0], [426.016907, 99.0], [536.071228, 63.0], [540.053406, 999.0], [662.108582, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 170.1102 Da; putative annotation: N/A; putative formula: C13H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_095:scan:2965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344571", "EXTRACTSCAN": "23032", "SCANS": "23032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9510000000-bac8cbfea2e0e94e8f01"}, "peaks": [[54.331501, 148.0], [57.033401, 593.0], [59.012699, 999.0], [59.888802, 110.0], [69.034302, 201.0], [71.013, 217.0], [71.049202, 183.0], [72.991898, 367.0], [73.028397, 464.0], [79.054001, 130.0], [83.048798, 299.0], [85.028397, 262.0], [87.007202, 428.0], [87.0438, 231.0], [95.049301, 151.0], [96.959099, 183.0], [97.028603, 250.0], [97.064301, 274.0], [99.0439, 191.0], [109.0644, 234.0], [111.044098, 270.0], [113.023399, 282.0], [113.059898, 134.0], [116.926102, 201.0], [121.065498, 197.0], [123.079903, 266.0], [125.0597, 214.0], [126.904404, 164.0], [137.059494, 195.0], [139.075195, 200.0], [149.097198, 151.0], [151.111404, 139.0], [165.0914, 168.0], [175.106506, 154.0], [179.071793, 133.0], [187.112305, 206.0], [189.126694, 203.0], [193.083801, 144.0], [201.127701, 201.0], [213.166107, 170.0], [215.142303, 164.0], [231.177902, 168.0], [257.147888, 202.0], [275.162689, 252.0], [319.150909, 288.0], [363.152008, 222.0], [407.154694, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Glu (delta mass: 244.1224 Da; putative annotation: N/A; putative formula: C14H16N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:32_b2t3_wt:scan:1268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344572", "EXTRACTSCAN": "23033", "SCANS": "23033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-1910100000-f2cb462f054f4b35344b"}, "peaks": [[54.266998, 107.0], [68.618401, 106.0], [72.606201, 101.0], [86.351402, 104.0], [102.054901, 126.0], [113.070999, 279.0], [114.054901, 545.0], [128.034393, 999.0], [146.060501, 166.0], [155.1185, 216.0], [172.117493, 104.0], [181.097794, 152.0], [199.108902, 624.0], [218.753098, 108.0], [243.114395, 316.0], [246.466599, 117.0], [358.177887, 186.0], [401.776001, 108.0], [411.295685, 126.0], [487.220612, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 312.1477 Da; putative annotation: N/A; putative formula: C18H20N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F5_neg_1:scan:1885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344573", "EXTRACTSCAN": "23034", "SCANS": "23034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9212030000-c0f4990ce9f2ec179d8c"}, "peaks": [[59.012901, 929.0], [59.962502, 229.0], [60.534302, 247.0], [67.126198, 264.0], [71.012802, 329.0], [72.992401, 385.0], [73.0289, 314.0], [75.007599, 281.0], [87.007896, 548.0], [110.446899, 344.0], [113.023399, 278.0], [143.249298, 298.0], [197.840897, 251.0], [226.000107, 642.0], [311.134888, 289.0], [382.6875, 330.0], [387.161804, 377.0], [505.171814, 999.0], [505.484497, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 166.1001 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S01_neg_1:scan:850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344574", "EXTRACTSCAN": "23035", "SCANS": "23035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9710000000-99bda427a2530db637fc"}, "peaks": [[57.033699, 520.0], [59.012901, 938.0], [66.3843, 375.0], [71.013, 363.0], [73.028397, 754.0], [80.964203, 441.0], [83.049202, 567.0], [85.028503, 691.0], [87.007599, 999.0], [90.634804, 414.0], [97.064796, 495.0], [99.044197, 462.0], [100.491096, 410.0], [111.044502, 591.0], [113.0233, 692.0], [125.059799, 669.0], [132.671097, 394.0], [137.060104, 561.0], [149.058701, 514.0], [151.075699, 440.0], [153.054001, 393.0], [162.065308, 411.0], [165.091507, 499.0], [171.403305, 448.0], [221.796204, 857.0], [221.818604, 591.0], [343.144287, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 136.0528 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_2:scan:876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344575", "EXTRACTSCAN": "23036", "SCANS": "23036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9612000000-eb4f9b38b8e9b3cdb081"}, "peaks": [[57.033401, 401.0], [59.012798, 747.0], [71.012604, 466.0], [72.991997, 338.0], [73.028397, 720.0], [75.783798, 163.0], [79.9561, 529.0], [80.681297, 157.0], [80.964203, 852.0], [83.049202, 351.0], [85.028297, 647.0], [87.007698, 374.0], [87.044098, 300.0], [94.292198, 160.0], [95.049301, 346.0], [96.958702, 163.0], [97.028397, 261.0], [99.043999, 444.0], [101.022903, 168.0], [109.065002, 170.0], [111.043999, 369.0], [113.023399, 424.0], [115.039001, 240.0], [117.017998, 178.0], [121.064499, 170.0], [123.044197, 371.0], [125.023598, 174.0], [125.059799, 309.0], [129.054306, 181.0], [137.059692, 249.0], [139.038803, 258.0], [139.075806, 221.0], [149.061096, 224.0], [151.075195, 244.0], [153.055206, 245.0], [153.091995, 201.0], [163.075394, 245.0], [165.054398, 195.0], [189.055603, 168.0], [191.069901, 161.0], [203.107101, 248.0], [221.117798, 310.0], [225.049698, 233.0], [234.537796, 176.0], [283.11911, 259.0], [295.312714, 181.0], [326.510315, 196.0], [329.069611, 999.0], [329.118195, 852.0], [329.162598, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 276.1727 Da; putative annotation: N/A; putative formula: C17H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:42_DHA_ester_V70_NMBHA_F2:scan:2189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344576", "EXTRACTSCAN": "23037", "SCANS": "23037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-6900200000-b931f5afccfe8663cdc4"}, "peaks": [[57.034401, 161.0], [57.763401, 117.0], [58.561901, 134.0], [59.013699, 220.0], [60.5891, 131.0], [66.348801, 125.0], [66.485199, 119.0], [69.034401, 153.0], [71.013603, 139.0], [78.8881, 128.0], [83.050102, 133.0], [84.021202, 104.0], [87.008598, 123.0], [91.832603, 119.0], [100.657997, 144.0], [101.0242, 306.0], [111.045197, 183.0], [113.024399, 181.0], [121.066002, 128.0], [125.481796, 157.0], [129.882797, 114.0], [131.034897, 999.0], [132.7388, 118.0], [173.477707, 252.0], [424.979614, 140.0], [425.217194, 285.0], [425.252991, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 57.0297 Da; putative annotation: N/A; putative formula: CH3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_2_T10_NEG:scan:3539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344577", "EXTRACTSCAN": "23038", "SCANS": "23038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9600000000-fdc273db787afd117bd9"}, "peaks": [[55.017899, 190.0], [55.018299, 254.0], [55.0187, 211.0], [58.005299, 227.0], [58.005699, 228.0], [59.012901, 253.0], [59.013302, 341.0], [59.013699, 273.0], [71.012299, 322.0], [71.012802, 608.0], [71.013397, 877.0], [71.014, 777.0], [71.014503, 474.0], [71.015099, 196.0], [72.0159, 298.0], [72.016502, 479.0], [72.017097, 522.0], [72.017601, 354.0], [72.018204, 183.0], [72.9925, 286.0], [72.993103, 298.0], [72.993698, 190.0], [73.028603, 181.0], [73.029198, 231.0], [74.0326, 214.0], [85.028397, 214.0], [85.029099, 330.0], [85.0298, 324.0], [85.030602, 204.0], [86.031998, 310.0], [86.032799, 408.0], [86.0336, 323.0], [86.034302, 188.0], [101.022598, 451.0], [101.023598, 767.0], [101.024597, 940.0], [101.025497, 693.0], [101.026497, 391.0], [102.025703, 394.0], [102.026703, 723.0], [102.027603, 999.0], [102.028603, 829.0], [102.029602, 492.0], [102.030602, 184.0], [114.027603, 242.0], [114.028801, 217.0], [208.085907, 206.0], [208.088806, 341.0], [208.091599, 378.0], [208.094498, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 25.9919 Da; putative annotation: N/A; putative formula: H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020311_05:scan:1557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344578", "EXTRACTSCAN": "23039", "SCANS": "23039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-40865916eaa38510dd55"}, "peaks": [[108.030602, 30.0], [136.999207, 22.0], [148.979095, 13.0], [150.905396, 19.0], [152.020493, 999.0], [152.899002, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 206.0947 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344579", "EXTRACTSCAN": "23040", "SCANS": "23040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-8920200000-82452f710e8179b7cf5d"}, "peaks": [[57.033699, 502.0], [59.013, 625.0], [71.013, 287.0], [72.992104, 780.0], [73.028503, 948.0], [75.007797, 516.0], [83.0131, 277.0], [85.028603, 374.0], [87.007599, 813.0], [87.044403, 378.0], [95.0495, 243.0], [97.028801, 453.0], [99.007797, 211.0], [99.044197, 353.0], [101.023499, 487.0], [107.049599, 224.0], [109.0289, 369.0], [111.044098, 306.0], [113.023903, 363.0], [115.038803, 231.0], [121.064903, 243.0], [123.044296, 367.0], [125.024597, 224.0], [125.059898, 301.0], [127.0392, 346.0], [129.018997, 265.0], [135.044601, 221.0], [137.060104, 370.0], [141.055603, 250.0], [147.080795, 230.0], [151.076096, 365.0], [153.055603, 299.0], [155.035095, 265.0], [165.055695, 393.0], [169.050003, 250.0], [175.077194, 245.0], [177.091904, 410.0], [195.064804, 216.0], [205.087097, 236.0], [217.088501, 238.0], [219.066101, 224.0], [219.102493, 281.0], [221.080902, 255.0], [225.933304, 317.0], [261.112915, 305.0], [273.112488, 237.0], [275.13031, 273.0], [425.144714, 310.0], [443.146393, 999.0], [443.193604, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tagatose (delta mass: 175.9439 Da; putative annotation: N/A; putative formula: O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:2085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344580", "EXTRACTSCAN": "23041", "SCANS": "23041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-50b60a27cfdd0d806655"}, "peaks": [[57.033199, 95.0], [59.012501, 417.0], [71.012497, 300.0], [72.991798, 116.0], [73.028099, 59.0], [75.007301, 218.0], [79.955902, 82.0], [85.028, 548.0], [87.007401, 132.0], [89.023102, 151.0], [93.033302, 79.0], [95.0121, 155.0], [95.932999, 72.0], [96.958397, 104.0], [99.007401, 233.0], [103.002296, 52.0], [113.023102, 520.0], [115.002296, 69.0], [117.017998, 82.0], [119.048798, 78.0], [125.023102, 55.0], [129.018402, 49.0], [137.023407, 134.0], [146.023407, 58.0], [146.080994, 92.0], [160.039597, 52.0], [162.054993, 999.0], [163.058807, 105.0], [164.034302, 48.0], [164.056793, 583.0], [165.041, 185.0], [166.097794, 65.0], [167.019699, 56.0], [168.029602, 155.0], [172.990402, 64.0], [174.955399, 56.0], [178.049698, 57.0], [179.056702, 211.0], [182.027206, 540.0], [183.029999, 60.0], [184.949203, 51.0], [204.009201, 162.0], [222.007401, 69.0], [237.984894, 132.0], [251.9823, 58.0], [265.980408, 126.0], [291.043396, 59.0], [296.100403, 89.0], [338.087311, 65.0], [341.083008, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1074.7166 Da; putative annotation: N/A; putative formula: C53H94N12O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1253.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:625_SPC-WM_n:scan:4607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344581", "EXTRACTSCAN": "23042", "SCANS": "23042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1901000000-38368e6fefbf797932e4"}, "peaks": [[85.028999, 136.0], [89.023804, 389.0], [100.039803, 211.0], [101.023697, 618.0], [108.888, 112.0], [113.023804, 999.0], [114.781502, 140.0], [119.0345, 209.0], [131.034302, 174.0], [143.0345, 274.0], [144.475006, 116.0], [160.061401, 143.0], [161.045303, 371.0], [179.056107, 158.0], [222.691406, 123.0], [235.769196, 140.0], [305.020905, 243.0], [305.059113, 293.0], [435.721405, 124.0], [489.376495, 149.0], [569.423096, 134.0], [1097.758179, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 886.4569 Da; putative annotation: N/A; putative formula: C37H70N6O16S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1065.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344582", "EXTRACTSCAN": "23043", "SCANS": "23043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-3910001030-8d30d13f2756fb15af38"}, "peaks": [[77.797302, 85.0], [85.028397, 222.0], [89.023399, 643.0], [101.023399, 536.0], [113.023499, 794.0], [118.358803, 87.0], [119.033798, 155.0], [131.034103, 85.0], [143.033905, 267.0], [158.237305, 81.0], [161.045303, 468.0], [179.055298, 232.0], [198.697495, 91.0], [204.985001, 87.0], [225.188004, 163.0], [250.603607, 85.0], [263.106598, 90.0], [317.556885, 88.0], [448.392212, 83.0], [497.333313, 114.0], [608.56897, 91.0], [631.360474, 101.0], [681.599182, 86.0], [695.401428, 153.0], [707.399109, 106.0], [857.454102, 999.0], [1019.50531, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 962.5016 Da; putative annotation: N/A; putative formula: C51H66N10O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1141.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344583", "EXTRACTSCAN": "23044", "SCANS": "23044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000001-2c4a8affb0ec9707154a"}, "peaks": [[80.244904, 15.0], [80.915604, 16.0], [83.012901, 36.0], [85.028503, 149.0], [87.008202, 40.0], [89.023499, 316.0], [94.9245, 24.0], [95.0131, 70.0], [96.959801, 18.0], [97.029099, 27.0], [99.007698, 25.0], [100.5037, 15.0], [101.023399, 336.0], [113.023399, 634.0], [119.034401, 44.0], [124.015503, 78.0], [125.023903, 101.0], [125.032898, 24.0], [131.034195, 62.0], [143.033997, 84.0], [143.349304, 16.0], [149.044998, 51.0], [161.0448, 999.0], [161.060303, 31.0], [179.055298, 93.0], [199.471695, 16.0], [290.468506, 16.0], [303.136993, 49.0], [322.068298, 17.0], [323.099091, 104.0], [553.390686, 27.0], [601.420227, 20.0], [628.31488, 16.0], [720.300476, 24.0], [739.460693, 27.0], [751.461121, 42.0], [883.504822, 70.0], [891.437805, 39.0], [901.52063, 245.0], [943.52948, 94.0], [1045.556152, 76.0], [1063.573242, 73.0], [1105.583008, 103.0], [1141.560425, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 884.4778 Da; putative annotation: N/A; putative formula: C59H60N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1045.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ83_neg_1:scan:4417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344584", "EXTRACTSCAN": "23045", "SCANS": "23045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-7920000020-dfc8e19bc13a24d91578"}, "peaks": [[81.825897, 83.0], [83.012901, 107.0], [85.028198, 287.0], [89.018204, 122.0], [89.023399, 973.0], [90.078003, 104.0], [95.012802, 210.0], [97.028198, 114.0], [101.0233, 614.0], [110.051598, 102.0], [113.0233, 999.0], [119.0336, 182.0], [125.023804, 134.0], [131.033798, 84.0], [142.025497, 105.0], [143.033493, 148.0], [161.044403, 390.0], [179.056, 215.0], [218.928101, 362.0], [218.954803, 359.0], [269.478912, 93.0], [303.154297, 173.0], [406.4552, 130.0], [460.713104, 94.0], [471.634796, 86.0], [571.908325, 95.0], [839.474976, 177.0], [870.531372, 101.0], [883.476318, 426.0], [907.635681, 102.0], [1045.520752, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 38.0521 Da; putative annotation: N/A; putative formula: C4H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344585", "EXTRACTSCAN": "23046", "SCANS": "23046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9540000000-e3cf6738574266b97ba3"}, "peaks": [[57.030701, 58.0], [57.033401, 266.0], [59.012798, 433.0], [71.012901, 109.0], [72.992104, 144.0], [73.028503, 466.0], [75.007797, 199.0], [78.917999, 82.0], [83.049301, 89.0], [85.028503, 195.0], [87.007797, 999.0], [87.044296, 66.0], [89.023697, 301.0], [95.049202, 52.0], [97.028503, 55.0], [97.064903, 177.0], [99.008102, 53.0], [99.044502, 114.0], [101.023499, 62.0], [109.065201, 75.0], [111.043999, 99.0], [111.080803, 85.0], [113.0233, 101.0], [113.059799, 116.0], [115.039299, 86.0], [117.018204, 56.0], [123.080902, 80.0], [125.059998, 184.0], [127.039497, 90.0], [127.075798, 93.0], [129.054901, 157.0], [132.269104, 54.0], [137.060196, 54.0], [141.0914, 54.0], [143.070602, 334.0], [145.050003, 153.0], [155.070801, 125.0], [159.065308, 94.0], [169.086502, 101.0], [171.065903, 105.0], [185.080994, 80.0], [201.076202, 70.0], [203.094101, 67.0], [215.0923, 177.0], [219.047104, 239.0], [231.123596, 59.0], [257.102814, 67.0], [275.077606, 217.0], [275.113495, 501.0], [275.150299, 514.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-AMINO-5-HYDROXYBENZOIC ACID (delta mass: 27.9938 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_5_F:scan:2069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344586", "EXTRACTSCAN": "23047", "SCANS": "23047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-0900000000-1b9aed24b4d9c42c3a30"}, "peaks": [[59.012501, 38.0], [72.285698, 14.0], [99.005096, 15.0], [99.924698, 16.0], [104.016403, 17.0], [108.044098, 999.0], [109.039299, 30.0], [109.047401, 30.0], [110.023499, 20.0], [136.0392, 18.0], [137.034393, 849.0], [151.002701, 22.0], [152.034302, 970.0], [153.037704, 42.0], [163.013901, 30.0], [166.026199, 272.0], [179.070496, 23.0], [179.843506, 25.0], [179.900299, 26.0], [180.029297, 243.0], [180.064194, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 31.0248 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_BQ:scan:1152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344587", "EXTRACTSCAN": "23048", "SCANS": "23048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-0090000000-29297971993628d7faac"}, "peaks": [[58.8573, 38.0], [67.410301, 38.0], [86.218002, 43.0], [91.728401, 41.0], [124.394302, 47.0], [144.680603, 37.0], [158.1642, 50.0], [187.002304, 110.0], [191.917007, 52.0], [210.625, 40.0], [217.342499, 328.0], [230.993698, 256.0], [233.674698, 38.0], [235.907806, 57.0], [242.8638, 52.0], [242.993195, 420.0], [244.001495, 55.0], [246.016296, 74.0], [249.125595, 48.0], [258.01709, 999.0], [259.023712, 50.0], [261.579895, 41.0], [273.04071, 625.0], [289.035187, 446.0], [303.154297, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 90.0293 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085506:UDN_BG_A_C_Mayo009_pool_L_178_NEG_20Mar17_Lola-WCSH7906:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344588", "EXTRACTSCAN": "23049", "SCANS": "23049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000000-8701a3e9dfdf5a548767"}, "peaks": [[355.188812, 76.0], [356.251587, 90.0], [357.179993, 243.0], [385.176788, 136.0], [386.304413, 240.0], [387.184906, 999.0], [387.820587, 21.0], [446.177185, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 46.005 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_34_Col_Amb_3h_5ul_ddms2:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344589", "EXTRACTSCAN": "23050", "SCANS": "23050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9810000000-4f576a6f151e1c2083a4"}, "peaks": [[50.556999, 109.0], [55.422901, 104.0], [59.012699, 655.0], [65.325996, 98.0], [65.497704, 117.0], [68.077103, 119.0], [68.907204, 112.0], [71.012703, 515.0], [74.9897, 155.0], [79.358398, 113.0], [82.804398, 114.0], [87.007599, 173.0], [88.987, 98.0], [89.023201, 495.0], [96.878403, 130.0], [96.958801, 145.0], [98.459396, 115.0], [101.023399, 148.0], [103.946404, 111.0], [108.652802, 116.0], [124.674004, 126.0], [128.9673, 133.0], [129.515396, 123.0], [132.046494, 132.0], [134.914902, 327.0], [156.962006, 149.0], [157.796997, 105.0], [159.028503, 114.0], [161.044403, 286.0], [179.055206, 999.0], [180.116302, 117.0], [181.007401, 117.0], [190.844406, 128.0], [208.975403, 217.0], [213.781097, 137.0], [225.006699, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 122.0786 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_64:scan:31089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344590", "EXTRACTSCAN": "23051", "SCANS": "23051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014m-0004900000-6a26e1e37dc5402ebafa"}, "peaks": [[343.173401, 999.0], [373.798889, 266.0], [393.243988, 782.0], [403.240814, 832.0], [419.230408, 824.0], [419.240204, 809.0], [419.913788, 292.0], [421.585693, 163.0], [447.233307, 429.0], [447.236694, 365.0], [448.211609, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 187.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:3232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344591", "EXTRACTSCAN": "23052", "SCANS": "23052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6911000000-be6f2598466d0c792b6d"}, "peaks": [[57.033298, 117.0], [59.012501, 487.0], [61.987, 278.0], [71.012497, 299.0], [72.991699, 149.0], [73.028099, 74.0], [74.023399, 112.0], [75.007401, 316.0], [79.955902, 164.0], [85.028099, 623.0], [87.007301, 161.0], [89.022903, 90.0], [93.033203, 63.0], [94.979401, 68.0], [95.012398, 145.0], [96.958702, 74.0], [99.007401, 237.0], [99.9244, 211.0], [101.023102, 63.0], [103.002701, 71.0], [108.020302, 131.0], [109.028603, 86.0], [113.023102, 622.0], [115.919403, 224.0], [116.9272, 999.0], [117.018204, 75.0], [117.927399, 122.0], [124.990196, 280.0], [129.018005, 61.0], [134.036194, 502.0], [149.059906, 77.0], [164.070908, 83.0], [166.017197, 300.0], [173.044907, 187.0], [175.024796, 66.0], [193.034393, 77.0], [193.049896, 375.0], [194.042297, 79.0], [195.051605, 237.0], [210.998993, 63.0], [213.1492, 188.0], [216.989395, 63.0], [266.984985, 95.0], [274.8815, 139.0], [290.985901, 68.0], [302.986115, 68.0], [331.176086, 84.0], [351.039886, 75.0], [370.868286, 296.0], [371.867798, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 229.1428 Da; putative annotation: N/A; putative formula: C10H19N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344592", "EXTRACTSCAN": "23053", "SCANS": "23053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0911100000-ce943eacdaebad7e9278"}, "peaks": [[117.033699, 233.0], [119.049698, 353.0], [145.027802, 999.0], [228.130402, 209.0], [228.144501, 47.0], [348.1875, 173.0], [348.204712, 115.0], [414.290314, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 98.0733 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C1:scan:130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344593", "EXTRACTSCAN": "23054", "SCANS": "23054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07fr-9540000000-f20599890be5060b2c5b"}, "peaks": [[53.143902, 132.0], [59.0107, 154.0], [59.013, 860.0], [59.977402, 139.0], [63.345402, 130.0], [65.5382, 166.0], [71.013298, 373.0], [72.992798, 316.0], [73.028801, 177.0], [75.0084, 503.0], [81.674599, 155.0], [83.049896, 241.0], [85.029404, 242.0], [87.009201, 155.0], [87.044701, 204.0], [87.576698, 169.0], [97.0653, 219.0], [99.008904, 182.0], [99.045403, 370.0], [115.0037, 191.0], [115.040398, 230.0], [125.0243, 215.0], [125.097198, 166.0], [125.345001, 189.0], [145.050705, 179.0], [153.056396, 365.0], [167.919006, 164.0], [169.087906, 545.0], [169.123703, 324.0], [184.836304, 157.0], [213.077698, 462.0], [213.113495, 331.0], [215.093796, 197.0], [217.109604, 283.0], [275.115601, 999.0], [275.150391, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 111.032 Da; putative annotation: DL-Pyroglutamic acid; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344594", "EXTRACTSCAN": "23055", "SCANS": "23055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0940000000-522b6ff22062420d8c3e"}, "peaks": [[70.028397, 20.0], [71.012497, 15.0], [73.028297, 14.0], [82.028397, 14.0], [84.044098, 28.0], [101.023003, 30.0], [126.054703, 15.0], [128.033798, 999.0], [168.065399, 14.0], [170.044601, 79.0], [200.055405, 376.0], [212.055893, 20.0], [230.066498, 33.0], [254.066895, 19.0], [272.0784, 21.0], [290.087494, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 159.0692 Da; putative annotation: 5-Hydroxytryptophol; putative formula: C10H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344595", "EXTRACTSCAN": "23056", "SCANS": "23056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-8900000000-0797e032bfb1b01e23b0"}, "peaks": [[52.398499, 28.0], [59.012901, 412.0], [61.987499, 283.0], [61.9902, 27.0], [63.9617, 39.0], [64.814697, 31.0], [64.951698, 119.0], [68.994797, 138.0], [71.013199, 290.0], [72.992104, 42.0], [74.006302, 45.0], [75.008102, 341.0], [79.956596, 207.0], [84.634201, 29.0], [85.0289, 225.0], [87.008301, 146.0], [89.024002, 31.0], [92.082703, 133.0], [95.013603, 54.0], [96.959702, 190.0], [99.008499, 196.0], [105.822601, 28.0], [106.414902, 28.0], [107.050102, 39.0], [112.069298, 31.0], [113.0243, 476.0], [114.9515, 184.0], [117.019096, 54.0], [129.019806, 61.0], [130.870804, 35.0], [131.037704, 999.0], [132.045197, 34.0], [138.469803, 30.0], [144.045502, 157.0], [145.061493, 42.0], [146.060898, 321.0], [175.025406, 44.0], [176.071701, 407.0], [177.0746, 38.0], [206.845795, 34.0], [223.684006, 34.0], [285.144714, 64.0], [352.104889, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 394.1982 Da; putative annotation: Pentanoic acid, 5-[(3aR,4R,5R,6aS)-3,3-difluorohexahydro-5-hydroxy-4-[(1E,3R,4S)-3-hydroxy-4-methyl-1-nonen-6-ynyl]-2H-cyclopenta[b]furan-2-ylidene]-, (5Z)-; putative formula: C22H28F2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:12532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344596", "EXTRACTSCAN": "23057", "SCANS": "23057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000940000-1d0a646d9652e07390be"}, "peaks": [[89.025703, 34.0], [143.033401, 14.0], [161.039093, 33.0], [179.057907, 137.0], [249.162003, 25.0], [291.168213, 21.0], [393.193512, 129.0], [411.202087, 999.0], [412.203003, 120.0], [453.213196, 538.0], [454.215515, 87.0], [483.236389, 13.0], [513.217712, 27.0], [513.241089, 137.0], [555.348877, 38.0], [571.51062, 48.0], [573.190674, 19.0], [573.23468, 323.0], [573.275879, 135.0], [573.304993, 58.0], [573.33197, 39.0], [573.369629, 87.0], [573.398315, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 173.0469 Da; putative annotation: (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid; putative formula: C10H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:CQ3-ESIneg_01_30841:scan:1422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344597", "EXTRACTSCAN": "23058", "SCANS": "23058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-1924030000-a1fe9d04eabd871ed18b"}, "peaks": [[70.993301, 246.0], [71.203598, 209.0], [71.332497, 149.0], [146.062195, 514.0], [170.339996, 261.0], [172.044495, 634.0], [173.441498, 239.0], [174.046906, 350.0], [190.053497, 999.0], [232.062607, 239.0], [262.497406, 201.0], [292.089508, 462.0], [334.094299, 283.0], [341.105896, 335.0], [352.102386, 723.0], [513.724792, 149.0], [514.035889, 224.0], [514.156006, 939.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 120.0561 Da; putative annotation: N/A; putative formula: C2H9N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VaginalFluid:scan:4214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344598", "EXTRACTSCAN": "23059", "SCANS": "23059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4390000000-b1d24e8eff646274996a"}, "peaks": [[59.0135, 117.0], [59.658199, 49.0], [70.004097, 44.0], [71.013802, 149.0], [73.029297, 213.0], [85.029297, 194.0], [89.0243, 84.0], [91.271202, 45.0], [97.029099, 96.0], [101.0243, 276.0], [103.039902, 53.0], [115.039497, 62.0], [163.061096, 487.0], [201.113098, 181.0], [221.116302, 95.0], [223.0952, 999.0], [264.97821, 61.0], [265.106293, 141.0], [283.117096, 627.0], [283.267212, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 93.9928 Da; putative annotation: N/A; putative formula: H3N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S3-0803-NEG:scan:3063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344599", "EXTRACTSCAN": "23060", "SCANS": "23060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zml-3195000000-6f4570a97670ba7c0457"}, "peaks": [[78.960999, 694.0], [96.972099, 617.0], [97.031097, 28.0], [110.988197, 178.0], [125.027397, 47.0], [152.998001, 174.0], [162.844101, 54.0], [172.9375, 111.0], [172.952301, 37.0], [223.006805, 566.0], [241.020203, 718.0], [255.037201, 668.0], [255.047501, 113.0], [259.028503, 722.0], [273.042511, 140.0], [273.058289, 93.0], [320.983307, 253.0], [335.000488, 155.0], [353.013, 999.0], [353.025787, 185.0], [353.054993, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 610.4471 Da; putative annotation: N/A; putative formula: C37H54N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "918.546000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-GM_n:scan:4215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344600", "EXTRACTSCAN": "23061", "SCANS": "23061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6961000000-af188e58f789b336399c"}, "peaks": [[87.007896, 987.0], [88.010902, 77.0], [89.023201, 161.0], [101.023499, 145.0], [112.039597, 82.0], [112.984596, 478.0], [113.023697, 127.0], [119.033798, 98.0], [126.055099, 134.0], [138.055298, 78.0], [142.050201, 171.0], [154.050598, 271.0], [168.066101, 90.0], [170.044998, 133.0], [266.654114, 71.0], [290.088409, 999.0], [291.091888, 206.0], [305.036011, 202.0], [306.488403, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 130.0783 Da; putative annotation: N/A; putative formula: C10H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344601", "EXTRACTSCAN": "23062", "SCANS": "23062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910000000-dc0eb545e9ca24ef7b0f"}, "peaks": [[57.0336, 281.0], [59.012798, 323.0], [71.013, 211.0], [72.992302, 603.0], [73.028702, 999.0], [75.007896, 305.0], [83.013298, 154.0], [83.049103, 143.0], [85.028503, 227.0], [87.007698, 358.0], [87.044098, 227.0], [95.0494, 226.0], [97.028503, 484.0], [99.007698, 213.0], [99.044296, 274.0], [101.023598, 241.0], [107.050201, 153.0], [109.028702, 172.0], [111.007797, 161.0], [111.044601, 239.0], [113.023697, 229.0], [113.059898, 247.0], [115.039299, 227.0], [121.065002, 151.0], [123.044296, 207.0], [125.023499, 165.0], [137.060303, 303.0], [139.0392, 319.0], [141.054901, 144.0], [147.044601, 155.0], [147.080902, 210.0], [149.059692, 257.0], [153.055298, 189.0], [155.033295, 161.0], [163.076599, 168.0], [165.056198, 249.0], [167.070801, 197.0], [177.091095, 231.0], [179.070404, 151.0], [187.076294, 147.0], [191.071701, 169.0], [197.081604, 143.0], [205.087402, 154.0], [215.107895, 153.0], [225.920593, 238.0], [259.099213, 190.0], [277.110504, 142.0], [307.156097, 142.0], [319.118988, 220.0], [471.178894, 512.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 87.0323 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344602", "EXTRACTSCAN": "23063", "SCANS": "23063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-3930000000-c1e4eaf0f13b3e9809bb"}, "peaks": [[54.789101, 104.0], [56.034302, 109.0], [56.838699, 93.0], [59.012798, 242.0], [64.6101, 118.0], [87.007599, 189.0], [89.0233, 279.0], [90.730202, 102.0], [99.574203, 99.0], [101.0233, 292.0], [104.034203, 441.0], [114.054901, 195.0], [119.033302, 139.0], [126.055099, 368.0], [128.034302, 999.0], [144.065704, 215.0], [146.045593, 139.0], [158.044693, 184.0], [175.745193, 100.0], [176.055695, 140.0], [177.0392, 126.0], [181.069397, 134.0], [188.054993, 151.0], [200.056107, 513.0], [222.345703, 166.0], [247.979095, 140.0], [248.076599, 465.0], [266.085999, 132.0], [289.747986, 118.0], [301.029205, 145.0], [344.602692, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 86.0732 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:12325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344603", "EXTRACTSCAN": "23064", "SCANS": "23064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3290000000-e9ca69c1064627f9c308"}, "peaks": [[52.2756, 66.0], [59.013199, 91.0], [60.882999, 68.0], [71.0131, 74.0], [85.028702, 77.0], [96.983498, 83.0], [99.406303, 66.0], [101.023903, 101.0], [143.451904, 72.0], [163.060806, 257.0], [248.974106, 999.0], [249.041, 100.0], [249.077606, 68.0], [249.113693, 190.0], [249.150497, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 213.1007 Da; putative annotation: N/A; putative formula: C11H19NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344604", "EXTRACTSCAN": "23065", "SCANS": "23065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9820000000-9731d9a14475db476128"}, "peaks": [[52.145199, 52.0], [56.193802, 47.0], [59.012901, 548.0], [67.2332, 54.0], [71.012703, 351.0], [73.028801, 66.0], [74.023903, 84.0], [80.826897, 45.0], [85.028702, 59.0], [87.007698, 169.0], [88.039398, 205.0], [89.023499, 999.0], [94.028999, 130.0], [99.924797, 146.0], [101.023499, 61.0], [109.028603, 484.0], [110.023697, 61.0], [110.060799, 55.0], [113.023903, 96.0], [114.836304, 63.0], [115.919998, 102.0], [127.038597, 81.0], [130.0867, 88.0], [130.658295, 57.0], [131.034302, 161.0], [149.045197, 371.0], [152.107498, 163.0], [154.0867, 76.0], [156.102493, 72.0], [158.081207, 327.0], [170.1185, 96.0], [173.940002, 60.0], [180.066696, 87.0], [193.075195, 80.0], [200.093094, 80.0], [214.108002, 90.0], [220.968903, 144.0], [230.158997, 76.0], [244.102295, 93.0], [256.049286, 131.0], [258.147797, 53.0], [272.12851, 100.0], [284.132385, 104.0], [302.104187, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 98.0187 Da; putative annotation: N/A; putative formula: C5H6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344605", "EXTRACTSCAN": "23066", "SCANS": "23066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-5900000000-229407dac00cec72a5ce"}, "peaks": [[40.999699, 57.0], [42.999599, 87.0], [44.9972, 87.0], [59.010799, 249.0], [61.987099, 114.0], [71.011497, 249.0], [73.028297, 57.0], [75.012398, 30.0], [76.968803, 30.0], [79.955101, 57.0], [80.962402, 57.0], [83.046898, 57.0], [84.007698, 30.0], [85.010201, 114.0], [86.989899, 30.0], [89.0215, 57.0], [94.9925, 87.0], [96.9599, 30.0], [98.955902, 30.0], [99.924301, 57.0], [100.997704, 57.0], [101.924896, 30.0], [102.930496, 30.0], [110.946999, 30.0], [114.024803, 57.0], [114.6726, 57.0], [115.017502, 999.0], [115.918999, 57.0], [116.970001, 87.0], [117.926399, 30.0], [118.918999, 30.0], [122.030296, 30.0], [127.017097, 160.0], [129.012604, 57.0], [131.028503, 30.0], [134.895004, 30.0], [138.994904, 30.0], [145.0271, 143.0], [147.000305, 30.0], [148.017593, 30.0], [149.022995, 30.0], [151.035294, 30.0], [157.028107, 198.0], [167.054092, 87.0], [176.086197, 30.0], [187.039902, 412.0], [217.053696, 57.0], [246.900208, 30.0], [247.001801, 30.0], [247.169693, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 136.053 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_015:scan:1655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344606", "EXTRACTSCAN": "23067", "SCANS": "23067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7900000000-cbf517a87e97c6f556a8"}, "peaks": [[57.033501, 613.0], [59.0126, 999.0], [69.033798, 236.0], [71.013, 282.0], [72.991898, 640.0], [73.028503, 441.0], [75.0075, 269.0], [80.963898, 349.0], [83.013298, 160.0], [83.048698, 363.0], [85.028099, 441.0], [87.007202, 891.0], [87.044098, 256.0], [95.0485, 391.0], [97.028603, 383.0], [97.064697, 323.0], [99.044197, 381.0], [107.0494, 182.0], [109.027702, 318.0], [111.043602, 430.0], [113.023598, 398.0], [115.038399, 226.0], [121.064499, 301.0], [123.043198, 301.0], [123.079102, 391.0], [125.058998, 502.0], [127.0382, 205.0], [135.043106, 224.0], [135.080994, 435.0], [137.060898, 435.0], [137.094406, 202.0], [139.0392, 265.0], [139.075195, 406.0], [143.033401, 208.0], [149.058197, 202.0], [149.095505, 268.0], [151.0737, 255.0], [153.051605, 222.0], [153.090302, 184.0], [161.096497, 393.0], [163.076096, 321.0], [165.090302, 392.0], [167.072098, 202.0], [177.090195, 237.0], [179.105499, 309.0], [191.071503, 180.0], [193.084702, 179.0], [205.085205, 230.0], [209.083206, 263.0], [223.092697, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kasugamycin (delta mass: 135.047 Da; putative annotation: N/A; putative formula: C11H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344607", "EXTRACTSCAN": "23068", "SCANS": "23068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-7910000000-3f27bddca4800302eea3"}, "peaks": [[59.012798, 943.0], [66.600403, 215.0], [69.0336, 296.0], [71.012604, 360.0], [72.991898, 819.0], [73.028397, 841.0], [75.007797, 279.0], [81.033401, 313.0], [83.012604, 250.0], [85.028503, 597.0], [87.007401, 577.0], [87.044197, 351.0], [91.776398, 217.0], [95.049202, 342.0], [97.028397, 474.0], [98.741096, 215.0], [99.007797, 417.0], [101.023598, 293.0], [109.027901, 381.0], [112.984901, 276.0], [113.022903, 432.0], [113.059502, 320.0], [113.676498, 228.0], [121.064796, 402.0], [123.044502, 444.0], [123.175003, 213.0], [125.023201, 372.0], [129.018005, 293.0], [135.044403, 342.0], [137.0233, 241.0], [137.060104, 367.0], [139.038803, 308.0], [147.079407, 241.0], [149.059494, 439.0], [152.047897, 224.0], [153.055298, 361.0], [155.034698, 370.0], [157.049606, 317.0], [160.841293, 288.0], [162.838699, 348.0], [163.076202, 389.0], [165.055206, 426.0], [181.050293, 298.0], [183.066498, 216.0], [190.915894, 217.0], [191.070297, 273.0], [207.067596, 239.0], [219.378403, 999.0], [219.406693, 759.0], [513.184875, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 304.1326 Da; putative annotation: N/A; putative formula: C18H16N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344608", "EXTRACTSCAN": "23069", "SCANS": "23069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9440010000-014ed0ccad464248fc3d"}, "peaks": [[51.790001, 156.0], [57.033501, 155.0], [59.012798, 418.0], [62.5751, 155.0], [71.013, 209.0], [72.992104, 338.0], [73.028702, 472.0], [83.013, 231.0], [83.0494, 193.0], [85.0289, 376.0], [87.007896, 273.0], [87.044197, 180.0], [99.007896, 182.0], [99.044403, 227.0], [101.023499, 310.0], [113.0233, 233.0], [113.059898, 204.0], [115.039001, 179.0], [123.044502, 200.0], [126.904099, 300.0], [127.039597, 187.0], [162.838806, 167.0], [218.757095, 562.0], [218.784195, 999.0], [243.102493, 220.0], [303.1315, 230.0], [438.509796, 177.0], [488.453186, 185.0], [515.199097, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 258.1984 Da; putative annotation: N/A; putative formula: C18H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:33_DHA_ester_V70_NMBHA_F2_phosphite:scan:2656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344609", "EXTRACTSCAN": "23070", "SCANS": "23070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-5904000000-92ab66c8a5cb8e1a5e1e"}, "peaks": [[55.4179, 33.0], [57.034401, 58.0], [59.013599, 318.0], [63.572102, 32.0], [67.2883, 31.0], [82.752502, 28.0], [82.901802, 30.0], [85.029297, 66.0], [87.044899, 125.0], [89.234901, 34.0], [99.044899, 39.0], [101.024101, 76.0], [103.100998, 33.0], [110.075699, 28.0], [113.024498, 79.0], [115.808403, 28.0], [125.0895, 35.0], [131.034805, 999.0], [161.783005, 32.0], [173.4758, 100.0], [307.191711, 429.0], [347.223297, 64.0], [390.130005, 34.0], [391.213409, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 72.023 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_68:scan:1200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344610", "EXTRACTSCAN": "23071", "SCANS": "23071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9620000000-54c7b9ed639b769c438d"}, "peaks": [[55.296398, 63.0], [57.0341, 91.0], [59.013302, 278.0], [71.013298, 218.0], [72.9925, 262.0], [73.029198, 149.0], [83.049896, 85.0], [85.028999, 304.0], [87.008102, 180.0], [89.023903, 999.0], [95.0131, 92.0], [96.959503, 82.0], [107.050003, 76.0], [111.044403, 100.0], [112.9851, 107.0], [113.023804, 544.0], [116.928299, 58.0], [122.566399, 63.0], [123.044998, 98.0], [125.060699, 90.0], [133.930099, 76.0], [135.079697, 70.0], [137.060394, 87.0], [149.060303, 82.0], [159.081894, 99.0], [163.026794, 85.0], [173.096405, 76.0], [175.076004, 81.0], [175.112503, 179.0], [189.093903, 78.0], [191.070694, 68.0], [201.093597, 81.0], [201.128799, 64.0], [219.052399, 456.0], [219.101807, 85.0], [225.7099, 84.0], [264.130188, 79.0], [295.450989, 64.0], [311.335907, 67.0], [350.389008, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 126.1048 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_9_T10_NEG:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344611", "EXTRACTSCAN": "23072", "SCANS": "23072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0901000000-3026e3d442d1bcbb9c06"}, "peaks": [[72.008499, 42.0], [72.009102, 44.0], [93.033897, 40.0], [93.034798, 46.0], [93.035599, 39.0], [107.047798, 80.0], [107.048798, 153.0], [107.049896, 223.0], [107.050903, 202.0], [107.052002, 124.0], [107.053001, 52.0], [119.046898, 55.0], [119.048203, 127.0], [119.0494, 206.0], [119.050598, 223.0], [119.051804, 150.0], [119.053101, 75.0], [142.120102, 36.0], [142.121704, 77.0], [142.123306, 100.0], [142.124893, 75.0], [163.036194, 62.0], [163.038193, 125.0], [163.0401, 189.0], [163.042099, 179.0], [163.044098, 109.0], [163.046097, 43.0], [180.058105, 56.0], [180.060394, 222.0], [180.062698, 538.0], [180.065002, 881.0], [180.067307, 999.0], [180.069595, 698.0], [180.071899, 375.0], [180.074203, 111.0], [262.173615, 42.0], [262.177612, 78.0], [262.181702, 109.0], [262.185699, 95.0], [262.189697, 42.0], [306.13681, 68.0], [306.141907, 84.0], [306.146912, 64.0], [306.152008, 40.0], [306.157104, 54.0], [306.162201, 147.0], [306.167297, 253.0], [306.172302, 319.0], [306.177399, 237.0], [306.182495, 130.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 822.6535 Da; putative annotation: N/A; putative formula: C41H82N12O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "991.704000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_04:scan:26720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344612", "EXTRACTSCAN": "23073", "SCANS": "23073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0200000009-8672936afa9835c2738e"}, "peaks": [[151.038101, 905.0], [945.708191, 872.0], [946.710083, 999.0], [948.651794, 792.0], [991.713074, 708.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 170.1308 Da; putative annotation: N/A; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344613", "EXTRACTSCAN": "23074", "SCANS": "23074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9402000000-665977eb1806ec5b2788"}, "peaks": [[50.9594, 11.0], [54.723598, 15.0], [55.018101, 21.0], [57.033699, 35.0], [58.0051, 14.0], [58.038399, 15.0], [59.0131, 999.0], [59.015598, 13.0], [69.081902, 12.0], [71.013199, 309.0], [72.9925, 60.0], [73.028801, 55.0], [75.008202, 147.0], [75.059799, 15.0], [83.013199, 26.0], [85.028999, 242.0], [86.000504, 17.0], [87.008003, 24.0], [89.024002, 240.0], [91.893097, 17.0], [95.013603, 27.0], [99.008499, 23.0], [101.024101, 177.0], [103.039902, 234.0], [113.0243, 46.0], [115.554298, 15.0], [115.636803, 19.0], [119.034897, 93.0], [129.738998, 14.0], [131.782303, 14.0], [133.915298, 15.0], [139.781204, 15.0], [145.049805, 18.0], [163.061401, 54.0], [169.123199, 463.0], [260.471588, 17.0], [333.191986, 566.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 246.1623 Da; putative annotation: N/A; putative formula: C16H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096880_n:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344614", "EXTRACTSCAN": "23075", "SCANS": "23075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-6900100000-331745982ce499242321"}, "peaks": [[55.4356, 74.0], [57.033199, 210.0], [59.012402, 597.0], [60.544899, 70.0], [71.012398, 200.0], [72.991699, 108.0], [73.028, 190.0], [74.023201, 116.0], [83.048698, 265.0], [85.028, 384.0], [87.043701, 320.0], [96.9589, 127.0], [97.028, 207.0], [99.007202, 104.0], [99.043999, 567.0], [99.054497, 83.0], [101.023003, 103.0], [101.059196, 101.0], [109.064499, 203.0], [109.508301, 86.0], [111.0439, 133.0], [111.079903, 93.0], [113.023201, 150.0], [113.059502, 197.0], [115.038696, 149.0], [123.043999, 108.0], [123.079903, 95.0], [125.022598, 101.0], [125.0597, 332.0], [127.038902, 170.0], [127.075104, 151.0], [135.0439, 107.0], [135.080399, 95.0], [139.075394, 214.0], [143.045197, 559.0], [144.1716, 83.0], [171.101898, 101.0], [174.9552, 430.0], [177.0327, 999.0], [216.738403, 99.0], [237.770004, 91.0], [289.070709, 149.0], [441.159393, 126.0], [441.208099, 313.0], [441.2565, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 992.3407 Da; putative annotation: N/A; putative formula: C61H52O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1153.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B3:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344615", "EXTRACTSCAN": "23076", "SCANS": "23076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6910000000-2f856a4d4622144bca5b"}, "peaks": [[53.930901, 55.0], [59.014099, 110.0], [68.259697, 59.0], [71.014198, 396.0], [72.993401, 223.0], [83.014397, 156.0], [85.030098, 249.0], [87.008904, 142.0], [89.025101, 143.0], [95.014503, 130.0], [99.009003, 110.0], [99.045303, 63.0], [100.040802, 137.0], [101.025299, 72.0], [113.024803, 999.0], [114.028702, 134.0], [119.036499, 68.0], [142.051804, 218.0], [154.0513, 152.0], [159.1483, 57.0], [161.046097, 390.0], [179.057098, 168.0], [216.051498, 279.0], [325.16629, 72.0], [628.406311, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 244.1104 Da; putative annotation: N/A; putative formula: C8H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ124_neg_1:scan:2461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344616", "EXTRACTSCAN": "23077", "SCANS": "23077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05v0-9621300000-7853c2824ec9703042f3"}, "peaks": [[57.033501, 336.0], [59.012901, 610.0], [71.012901, 215.0], [71.0495, 202.0], [72.992104, 425.0], [73.028603, 309.0], [80.964401, 172.0], [83.0494, 235.0], [85.028, 307.0], [87.007698, 375.0], [87.044197, 179.0], [95.049202, 170.0], [96.959198, 223.0], [97.028603, 160.0], [97.065201, 220.0], [99.007797, 146.0], [99.044403, 151.0], [109.065102, 190.0], [111.044502, 184.0], [113.023499, 227.0], [116.927597, 514.0], [121.065201, 185.0], [123.044701, 135.0], [123.080902, 191.0], [125.0606, 152.0], [127.039497, 137.0], [135.080994, 155.0], [137.059906, 183.0], [137.096603, 131.0], [139.075699, 145.0], [151.076004, 154.0], [161.096497, 187.0], [165.091507, 154.0], [177.091599, 170.0], [219.057404, 414.0], [243.175003, 133.0], [245.154099, 136.0], [273.151703, 146.0], [287.166412, 135.0], [287.200806, 137.0], [331.191406, 201.0], [331.230011, 143.0], [375.180908, 191.0], [375.220795, 175.0], [393.193604, 244.0], [419.212799, 187.0], [437.168915, 205.0], [437.224091, 262.0], [463.201599, 214.0], [481.208588, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 230.2044 Da; putative annotation: N/A; putative formula: C17H26)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344617", "EXTRACTSCAN": "23078", "SCANS": "23078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-8390800000-4c8754137edf3abaf97a"}, "peaks": [[50.550999, 16.0], [51.4403, 16.0], [59.012901, 287.0], [70.5308, 20.0], [71.0131, 177.0], [73.0289, 47.0], [75.523804, 20.0], [75.826599, 19.0], [82.077499, 24.0], [83.013397, 30.0], [85.028999, 166.0], [89.024101, 93.0], [93.612396, 24.0], [96.186798, 20.0], [97.028999, 22.0], [101.0243, 46.0], [140.071793, 87.0], [171.253296, 21.0], [194.102905, 226.0], [227.201508, 576.0], [240.233093, 498.0], [282.244812, 27.0], [326.269806, 69.0], [386.293213, 31.0], [404.301086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 93.9854 Da; putative annotation: N/A; putative formula: H4N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_79:scan:26032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344618", "EXTRACTSCAN": "23079", "SCANS": "23079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5a-0693000000-80338532eff6e2ecd64f"}, "peaks": [[119.049202, 434.0], [159.058594, 384.0], [159.102707, 285.0], [176.048996, 340.0], [182.126205, 670.0], [209.156693, 423.0], [209.161301, 357.0], [209.589005, 60.0], [249.078995, 252.0], [261.1362, 252.0], [261.1362, 329.0], [275.120605, 302.0], [295.139404, 999.0], [295.306, 137.0], [321.121704, 373.0], [331.706299, 307.0], [333.665497, 148.0], [389.150696, 456.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 67.8252 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.934000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098382_n:scan:101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344619", "EXTRACTSCAN": "23080", "SCANS": "23080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-4950000000-260a30d717a838dceaee"}, "peaks": [[54.083, 150.0], [54.2019, 167.0], [59.012402, 271.0], [71.012199, 658.0], [72.119598, 164.0], [84.989403, 316.0], [89.022797, 470.0], [92.926399, 595.0], [94.923798, 323.0], [96.958504, 496.0], [97.028099, 219.0], [101.022903, 666.0], [102.955299, 214.0], [113.023399, 492.0], [126.987297, 216.0], [127.000198, 758.0], [136.239594, 214.0], [138.999893, 815.0], [141.015198, 207.0], [143.034302, 265.0], [153.003204, 270.0], [154.897003, 258.0], [157.010895, 150.0], [158.977295, 648.0], [161.044403, 222.0], [164.926193, 294.0], [165.017105, 190.0], [179.055099, 361.0], [180.998795, 344.0], [186.928101, 199.0], [199.008301, 197.0], [214.861694, 314.0], [221.065903, 999.0], [222.893494, 326.0], [234.857407, 213.0], [260.873505, 878.0], [267.07489, 176.0], [272.820404, 334.0], [272.959198, 297.0], [289.046112, 679.0], [334.808502, 258.0], [341.109894, 264.0], [384.222412, 216.0], [409.094604, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 27.9939 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:6911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344620", "EXTRACTSCAN": "23081", "SCANS": "23081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9500000000-bb79deec2b162b16caf4"}, "peaks": [[56.994301, 142.0], [56.994701, 240.0], [56.995098, 441.0], [56.995499, 363.0], [56.995899, 163.0], [59.012402, 134.0], [59.012798, 234.0], [59.013302, 422.0], [59.013699, 323.0], [59.014099, 156.0], [59.983799, 144.0], [59.984299, 242.0], [59.984699, 401.0], [59.985199, 230.0], [59.9856, 130.0], [71.012299, 408.0], [71.012901, 730.0], [71.013397, 999.0], [71.014, 828.0], [71.014603, 488.0], [71.015099, 172.0], [73.028603, 144.0], [73.029198, 172.0], [73.0298, 154.0], [83.012604, 140.0], [83.013298, 191.0], [83.014099, 188.0], [83.014801, 134.0], [85.028397, 148.0], [85.029099, 200.0], [85.0298, 191.0], [85.030602, 129.0], [89.023003, 134.0], [89.023804, 178.0], [89.024597, 177.0], [89.025398, 133.0], [101.021896, 201.0], [101.022903, 485.0], [101.023804, 799.0], [101.024803, 919.0], [101.025803, 636.0], [101.026703, 326.0], [161.041702, 260.0], [161.043701, 478.0], [161.045593, 652.0], [161.047501, 534.0], [161.0495, 310.0], [188.936203, 136.0], [188.938705, 184.0], [188.941193, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 104.0625 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_H8:scan:677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344621", "EXTRACTSCAN": "23082", "SCANS": "23082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbj-9700000000-de98adac5803bced46c8"}, "peaks": [[57.033798, 649.0], [59.0131, 964.0], [65.999702, 111.0], [68.745102, 145.0], [71.013298, 332.0], [71.0494, 130.0], [73.028999, 258.0], [80.643204, 123.0], [81.033997, 173.0], [83.049797, 242.0], [85.029198, 714.0], [87.008202, 130.0], [87.0448, 594.0], [88.968399, 122.0], [95.050003, 365.0], [97.029404, 320.0], [99.008904, 146.0], [99.0448, 751.0], [101.060501, 327.0], [109.065697, 383.0], [111.044701, 227.0], [121.065598, 223.0], [121.5755, 140.0], [125.060799, 635.0], [125.096802, 351.0], [139.076401, 290.0], [151.076508, 999.0], [151.113098, 593.0], [154.769302, 142.0], [167.107101, 160.0], [169.0867, 216.0], [169.123993, 276.0], [195.066895, 220.0], [195.138596, 146.0], [201.477295, 164.0], [213.151001, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 348.1325 Da; putative annotation: N/A; putative formula: C10H20N8O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344622", "EXTRACTSCAN": "23083", "SCANS": "23083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-7985210000-b8be0caa8fcaca0025f8"}, "peaks": [[59.0135, 71.0], [71.013702, 23.0], [72.988899, 37.0], [72.992996, 816.0], [73.029198, 30.0], [75.008698, 30.0], [85.029404, 32.0], [88.119904, 16.0], [89.0242, 25.0], [97.800102, 17.0], [101.0243, 97.0], [102.0196, 23.0], [103.0037, 31.0], [113.0243, 250.0], [113.717102, 19.0], [131.035095, 255.0], [131.044495, 33.0], [133.014496, 15.0], [143.701004, 16.0], [158.061203, 19.0], [163.024002, 30.0], [166.751495, 18.0], [175.024597, 469.0], [182.059204, 16.0], [183.092804, 22.0], [199.087906, 18.0], [217.097198, 34.0], [245.056107, 22.0], [245.093002, 999.0], [256.235992, 40.0], [267.114899, 24.0], [269.094086, 47.0], [285.124512, 26.0], [297.124786, 34.0], [297.977295, 16.0], [347.124115, 19.0], [365.135193, 736.0], [365.180786, 26.0], [375.1586, 24.0], [399.154602, 21.0], [407.1474, 39.0], [417.163605, 19.0], [437.155304, 149.0], [443.184204, 22.0], [461.161896, 19.0], [467.16629, 32.0], [479.167389, 34.0], [481.31369, 23.0], [497.18161, 33.0], [541.169312, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 300.1365 Da; putative annotation: N/A; putative formula: C11H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344623", "EXTRACTSCAN": "23084", "SCANS": "23084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9631100000-c852021a19c5135c4859"}, "peaks": [[57.0336, 357.0], [59.012901, 788.0], [71.012901, 369.0], [72.992104, 812.0], [73.028503, 999.0], [75.007797, 361.0], [83.0131, 227.0], [83.049301, 325.0], [85.028503, 342.0], [87.007698, 596.0], [93.033897, 251.0], [95.0494, 251.0], [97.028397, 446.0], [99.007599, 290.0], [99.044197, 327.0], [101.023201, 195.0], [107.049202, 296.0], [109.028603, 237.0], [110.023598, 221.0], [111.044197, 239.0], [113.0233, 335.0], [116.927803, 250.0], [121.0644, 247.0], [123.0439, 322.0], [125.023399, 235.0], [125.059601, 206.0], [127.0392, 229.0], [137.059998, 387.0], [139.039093, 268.0], [141.054596, 200.0], [151.038803, 284.0], [153.054306, 211.0], [175.076401, 223.0], [187.076599, 230.0], [189.092697, 288.0], [201.091599, 216.0], [219.338196, 690.0], [219.365097, 620.0], [227.108398, 250.0], [245.084702, 195.0], [245.115707, 219.0], [287.130707, 218.0], [299.129608, 223.0], [303.158386, 264.0], [315.160187, 216.0], [359.151489, 304.0], [375.14679, 206.0], [403.140503, 463.0], [435.160614, 224.0], [447.131989, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Nitro-1H-indole-2-carboxylic acid (delta mass: 199.048 Da; putative annotation: N/A; putative formula: C8H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344624", "EXTRACTSCAN": "23085", "SCANS": "23085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1950000000-108133a844c112ad2915"}, "peaks": [[73.027901, 10.0], [74.023201, 12.0], [78.984398, 11.0], [81.032997, 14.0], [82.028297, 38.0], [82.952499, 81.0], [84.0438, 10.0], [84.949501, 57.0], [88.986198, 11.0], [94.028, 11.0], [107.068199, 11.0], [108.0439, 109.0], [108.050697, 14.0], [112.039001, 28.0], [114.054703, 27.0], [115.020599, 12.0], [118.064903, 11.0], [124.038696, 11.0], [127.049896, 16.0], [128.034195, 50.0], [130.085907, 17.0], [131.036194, 136.0], [134.059799, 31.0], [135.063293, 23.0], [136.039001, 87.0], [136.075699, 23.0], [156.065796, 11.0], [161.034393, 907.0], [162.054901, 24.0], [163.058395, 17.0], [180.065598, 25.0], [181.069504, 13.0], [198.039902, 16.0], [205.024704, 999.0], [275.102203, 11.0], [360.124786, 60.0], [404.118408, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 182.0204 Da; putative annotation: N/A; putative formula: C2H7N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:2248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344625", "EXTRACTSCAN": "23086", "SCANS": "23086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02or-1900000000-235694553bf5255c3dae"}, "peaks": [[66.303596, 139.0], [66.691704, 161.0], [71.013298, 282.0], [79.3853, 139.0], [85.028702, 156.0], [101.023903, 311.0], [113.023598, 817.0], [125.023399, 411.0], [145.014008, 170.0], [148.743301, 165.0], [155.536697, 127.0], [161.045197, 338.0], [169.013199, 999.0], [173.044998, 309.0], [173.531906, 339.0], [173.551697, 514.0], [191.054993, 358.0], [275.076813, 322.0], [311.227509, 148.0], [343.064911, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 564.9752 Da; putative annotation: N/A; putative formula: C30H15NOS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:4620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344626", "EXTRACTSCAN": "23087", "SCANS": "23087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9612240000-15abbab6f21758dc5516"}, "peaks": [[71.012398, 569.0], [72.991699, 299.0], [75.007401, 570.0], [78.957397, 90.0], [85.028099, 999.0], [87.007401, 283.0], [89.023003, 151.0], [92.994202, 128.0], [95.012497, 170.0], [99.0075, 231.0], [103.002502, 105.0], [108.989197, 88.0], [112.9842, 116.0], [113.023102, 958.0], [129.017899, 101.0], [133.013306, 98.0], [134.036301, 139.0], [154.994507, 155.0], [160.015503, 143.0], [161.0233, 125.0], [175.024506, 224.0], [175.039505, 185.0], [193.0504, 90.0], [254.906799, 133.0], [266.985291, 103.0], [274.881409, 143.0], [295.984314, 108.0], [314.873596, 210.0], [314.982086, 99.0], [326.985809, 109.0], [349.092102, 119.0], [364.977814, 89.0], [370.869507, 112.0], [392.851105, 179.0], [412.824707, 212.0], [414.83139, 164.0], [434.806305, 380.0], [435.805603, 103.0], [436.804901, 105.0], [452.818512, 95.0], [508.816803, 91.0], [512.783386, 252.0], [513.784424, 108.0], [521.201294, 205.0], [527.2854, 209.0], [534.766418, 120.0], [539.250488, 349.0], [541.264771, 106.0], [548.24939, 118.0], [572.754395, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 90.0286 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0064_MX746106_negBA_21-021:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344627", "EXTRACTSCAN": "23088", "SCANS": "23088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pi-0497500000-a17f7be5feef4127c219"}, "peaks": [[109.037903, 42.0], [110.067703, 58.0], [128.025208, 34.0], [131.043503, 121.0], [154.058502, 231.0], [167.087799, 104.0], [201.100098, 57.0], [211.073898, 234.0], [211.087601, 44.0], [253.106506, 80.0], [255.104797, 258.0], [257.106598, 48.0], [257.11441, 81.0], [283.099213, 434.0], [327.123108, 999.0], [417.148285, 762.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 312.2294 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_RA10_01_8260:scan:364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344628", "EXTRACTSCAN": "23089", "SCANS": "23089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c4-0936613010-05f1d6fe320e3bc0ceea"}, "peaks": [[111.018997, 78.0], [119.048698, 66.0], [125.025398, 434.0], [128.038498, 111.0], [143.048096, 76.0], [145.0383, 208.0], [151.038605, 64.0], [152.062103, 84.0], [157.034698, 85.0], [161.047501, 223.0], [167.087799, 93.0], [171.104599, 511.0], [181.122192, 275.0], [183.074402, 97.0], [183.133698, 88.0], [199.094604, 69.0], [205.009796, 103.0], [205.059906, 116.0], [215.101395, 89.0], [237.705902, 99.0], [241.062302, 82.0], [249.059601, 67.0], [253.153107, 102.0], [255.157196, 71.0], [258.070404, 72.0], [261.184296, 84.0], [281.165497, 81.0], [291.18689, 122.0], [305.155396, 315.0], [313.2341, 121.0], [317.213898, 68.0], [327.216705, 70.0], [329.179504, 83.0], [329.233887, 664.0], [365.119385, 73.0], [371.239288, 407.0], [401.254913, 236.0], [431.272308, 526.0], [491.286407, 999.0], [508.2724, 83.0], [521.297485, 78.0], [533.302979, 113.0], [534.302612, 101.0], [575.305603, 169.0], [653.3396, 451.0], [695.360596, 656.0], [737.36438, 104.0], [755.386292, 116.0], [815.368103, 249.0], [815.469788, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 542.3118 Da; putative annotation: N/A; putative formula: C30H38N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_RE2_01_8376:scan:358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344629", "EXTRACTSCAN": "23090", "SCANS": "23090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0911002060-6d17f83fdf7819296ddb"}, "peaks": [[89.024101, 136.0], [95.019897, 50.0], [101.0252, 92.0], [113.024803, 144.0], [119.040298, 79.0], [125.026199, 412.0], [143.035995, 61.0], [153.803894, 44.0], [154.982498, 27.0], [159.032303, 168.0], [161.044601, 573.0], [169.028595, 17.0], [171.032898, 62.0], [175.073303, 108.0], [179.059097, 261.0], [187.070206, 69.0], [221.069794, 181.0], [233.066299, 49.0], [245.065903, 146.0], [247.082794, 53.0], [305.085693, 59.0], [323.096985, 231.0], [369.180786, 18.0], [435.146515, 22.0], [465.956512, 35.0], [469.282898, 53.0], [481.126007, 68.0], [495.279907, 35.0], [513.29303, 99.0], [621.30658, 37.0], [642.296387, 52.0], [643.324585, 38.0], [657.326782, 80.0], [675.342285, 423.0], [675.422729, 30.0], [676.334717, 39.0], [817.504883, 54.0], [819.381775, 83.0], [820.387695, 49.0], [837.390625, 999.0], [837.48468, 28.0], [838.394226, 288.0], [883.363098, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 166.0483 Da; putative annotation: N/A; putative formula: C5H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:1549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344630", "EXTRACTSCAN": "23091", "SCANS": "23091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-6960000000-ad944ff37d9d64ac4c9d"}, "peaks": [[55.020302, 132.0], [59.014099, 205.0], [67.0382, 146.0], [71.014198, 374.0], [85.029503, 123.0], [89.0242, 293.0], [93.044296, 129.0], [101.025497, 223.0], [108.057899, 46.0], [113.034897, 189.0], [119.033997, 218.0], [149.041199, 271.0], [150.069901, 218.0], [193.073105, 864.0], [205.071396, 286.0], [219.076096, 197.0], [299.115387, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 329.4811 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:2025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344631", "EXTRACTSCAN": "23092", "SCANS": "23092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l6-9344001000-6fd561bd26143ec3251b"}, "peaks": [[51.102501, 112.0], [59.012402, 778.0], [61.9869, 135.0], [63.301498, 110.0], [64.378403, 113.0], [66.161797, 567.0], [66.163597, 635.0], [70.826599, 116.0], [72.739304, 109.0], [72.991798, 112.0], [80.510399, 109.0], [84.989098, 114.0], [89.022903, 478.0], [91.020599, 741.0], [92.019997, 102.0], [92.9263, 109.0], [94.923698, 117.0], [97.718597, 145.0], [101.023003, 487.0], [115.038696, 106.0], [124.955902, 131.0], [150.055893, 99.0], [152.995193, 426.0], [165.039307, 231.0], [179.054596, 128.0], [188.056, 103.0], [208.8983, 105.0], [222.763199, 103.0], [255.233902, 232.0], [274.465698, 102.0], [281.248108, 797.0], [282.252686, 131.0], [283.265198, 657.0], [284.267212, 234.0], [309.307098, 111.0], [325.18399, 208.0], [341.109314, 999.0], [342.111389, 593.0], [344.600708, 121.0], [386.291809, 426.0], [468.084412, 102.0], [468.281403, 111.0], [531.624512, 113.0], [538.444519, 146.0], [546.770386, 107.0], [608.995911, 123.0], [614.116821, 111.0], [668.133972, 118.0], [670.375671, 150.0], [670.457886, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 302.8411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:3136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344632", "EXTRACTSCAN": "23093", "SCANS": "23093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-4239000000-aebe2784cb92f7b919c0"}, "peaks": [[52.687, 28.0], [59.012402, 240.0], [61.9869, 103.0], [71.012398, 59.0], [78.917397, 59.0], [78.957603, 92.0], [84.989098, 145.0], [89.023102, 197.0], [97.719597, 65.0], [101.023003, 130.0], [113.022797, 34.0], [115.038101, 29.0], [119.033501, 39.0], [131.0336, 27.0], [152.9944, 241.0], [179.054596, 40.0], [181.086395, 125.0], [213.289307, 34.0], [241.217194, 33.0], [255.231903, 140.0], [279.233002, 180.0], [281.247986, 257.0], [283.263397, 211.0], [284.267303, 100.0], [301.2164, 35.0], [303.233002, 258.0], [304.236389, 29.0], [305.21521, 51.0], [305.248108, 33.0], [306.219086, 33.0], [306.252106, 26.0], [309.206512, 26.0], [311.17041, 32.0], [311.222504, 26.0], [327.218109, 103.0], [339.201294, 999.0], [340.201813, 57.0], [341.108612, 347.0], [345.229614, 40.0], [386.291809, 27.0], [387.2948, 36.0], [463.304504, 26.0], [480.311707, 29.0], [480.441589, 27.0], [481.441986, 103.0], [561.410095, 47.0], [583.550293, 29.0], [607.459412, 41.0], [630.857117, 28.0], [643.495789, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 202.0653 Da; putative annotation: N/A; putative formula: C11H11N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344633", "EXTRACTSCAN": "23094", "SCANS": "23094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-8951000000-09366c228cf471b7a779"}, "peaks": [[71.012398, 288.0], [71.012901, 523.0], [71.013496, 727.0], [71.014099, 612.0], [71.014603, 364.0], [85.009102, 342.0], [85.009804, 530.0], [85.010597, 522.0], [85.011299, 336.0], [85.027702, 190.0], [85.028397, 385.0], [85.029099, 583.0], [85.0299, 551.0], [85.030602, 347.0], [99.024696, 335.0], [99.025597, 470.0], [99.026497, 398.0], [99.027496, 242.0], [101.024696, 214.0], [115.017998, 302.0], [115.019096, 640.0], [115.020302, 999.0], [115.0215, 993.0], [115.022598, 639.0], [115.023804, 307.0], [129.033096, 253.0], [129.0345, 529.0], [129.035904, 809.0], [129.037292, 769.0], [129.038696, 486.0], [129.039993, 223.0], [141.0354, 193.0], [141.037003, 219.0], [189.054703, 218.0], [189.057098, 306.0], [189.059601, 262.0], [201.055298, 276.0], [201.057999, 314.0], [201.060699, 222.0], [261.077087, 274.0], [261.081085, 245.0], [291.07959, 379.0], [291.08429, 700.0], [291.088989, 975.0], [291.093811, 816.0], [291.098389, 488.0], [351.101013, 284.0], [351.107208, 460.0], [351.113495, 512.0], [351.11969, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 212.0203 Da; putative annotation: N/A; putative formula: C6H16P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2G:scan:860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344634", "EXTRACTSCAN": "23095", "SCANS": "23095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0900000000-177dcf5d308044826d71"}, "peaks": [[70.029503, 40.0], [84.045197, 11.0], [87.056, 19.0], [96.008797, 118.0], [111.056099, 40.0], [113.0354, 53.0], [114.019402, 149.0], [129.066696, 15.0], [131.045898, 90.0], [155.045898, 837.0], [155.052597, 16.0], [155.055801, 13.0], [173.056396, 999.0], [173.064301, 19.0], [173.0681, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 146.0366 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344635", "EXTRACTSCAN": "23096", "SCANS": "23096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066s-3910000000-f6637dfaf47fca81b555"}, "peaks": [[59.013901, 762.0], [65.1968, 19.0], [69.3498, 19.0], [71.010902, 29.0], [71.013901, 271.0], [73.029503, 58.0], [83.014099, 29.0], [85.029503, 96.0], [89.024498, 94.0], [91.459702, 96.0], [91.465698, 35.0], [93.0345, 42.0], [94.737099, 24.0], [101.024597, 85.0], [113.024597, 68.0], [117.034698, 861.0], [118.042397, 37.0], [119.050301, 772.0], [121.050697, 36.0], [125.0243, 31.0], [131.050598, 28.0], [132.058105, 62.0], [133.065903, 166.0], [145.029602, 999.0], [148.449097, 27.0], [161.061096, 203.0], [163.040207, 440.0], [177.056305, 65.0], [187.040298, 41.0], [198.091995, 27.0], [205.050598, 327.0], [235.062302, 94.0], [237.887497, 31.0], [248.866196, 31.0], [265.072388, 321.0], [267.329712, 27.0], [283.105011, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 192.0794 Da; putative annotation: N/A; putative formula: C12H8N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S26_neg_2:scan:719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344636", "EXTRACTSCAN": "23097", "SCANS": "23097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-6922000000-09b7a4195b1152fb23b3"}, "peaks": [[57.033699, 193.0], [59.012901, 765.0], [63.2066, 189.0], [65.535698, 191.0], [72.992203, 408.0], [73.028397, 431.0], [79.956596, 310.0], [82.068802, 192.0], [85.028702, 572.0], [87.008003, 674.0], [87.044098, 221.0], [97.028702, 369.0], [99.044197, 322.0], [101.023697, 433.0], [107.050102, 213.0], [109.064903, 170.0], [111.044601, 427.0], [113.023003, 308.0], [118.651604, 181.0], [123.044502, 517.0], [125.059998, 347.0], [127.039597, 318.0], [133.516098, 179.0], [135.044907, 225.0], [137.059998, 317.0], [139.038895, 189.0], [141.055298, 237.0], [144.679703, 192.0], [147.080505, 252.0], [151.039001, 177.0], [151.076294, 402.0], [153.055405, 323.0], [163.075806, 401.0], [167.070297, 247.0], [175.077103, 206.0], [177.090897, 222.0], [189.054504, 268.0], [191.070602, 217.0], [205.086807, 317.0], [207.065308, 184.0], [231.103699, 307.0], [231.137894, 221.0], [247.127701, 189.0], [249.113907, 279.0], [260.091888, 367.0], [275.117401, 373.0], [309.09671, 378.0], [337.130798, 216.0], [355.104614, 682.0], [355.147003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 258.0866 Da; putative annotation: N/A; putative formula: C11H10N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344637", "EXTRACTSCAN": "23098", "SCANS": "23098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9700000000-66759a783d681ee53f34"}, "peaks": [[50.194599, 22.0], [51.679401, 27.0], [56.920399, 26.0], [57.034401, 107.0], [59.013699, 473.0], [64.955399, 26.0], [66.592499, 30.0], [66.780098, 23.0], [69.034698, 29.0], [69.087402, 28.0], [71.013802, 176.0], [72.993202, 119.0], [73.029503, 44.0], [83.014397, 42.0], [84.785202, 27.0], [85.0299, 399.0], [89.024696, 132.0], [98.227203, 26.0], [119.451599, 27.0], [131.035904, 106.0], [142.032196, 28.0], [161.046295, 152.0], [166.579803, 27.0], [179.056702, 999.0], [180.060593, 52.0], [369.314911, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 148.0893 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_064:scan:1678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344638", "EXTRACTSCAN": "23099", "SCANS": "23099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-5900000000-0f0e1f24cc6141eb73df"}, "peaks": [[57.0336, 784.0], [59.012798, 999.0], [69.033798, 234.0], [71.012901, 307.0], [71.049797, 249.0], [72.992203, 608.0], [73.028198, 357.0], [81.033798, 218.0], [83.049004, 417.0], [85.028397, 483.0], [87.0075, 479.0], [87.044098, 197.0], [95.049004, 255.0], [97.028297, 326.0], [97.064796, 286.0], [99.0439, 276.0], [101.023102, 232.0], [107.049004, 197.0], [109.064301, 364.0], [111.044197, 332.0], [111.080299, 194.0], [112.039803, 219.0], [113.0233, 248.0], [121.064598, 525.0], [123.043503, 368.0], [123.080498, 248.0], [125.059502, 262.0], [133.063797, 319.0], [135.080704, 443.0], [137.059601, 363.0], [137.095901, 338.0], [138.054199, 188.0], [139.037903, 235.0], [147.080093, 515.0], [147.117294, 285.0], [149.059799, 301.0], [149.0952, 500.0], [151.075394, 458.0], [161.096603, 254.0], [163.075699, 404.0], [163.110397, 309.0], [165.090393, 382.0], [173.095596, 573.0], [177.090607, 222.0], [191.070496, 300.0], [191.106598, 795.0], [209.118103, 307.0], [235.097702, 427.0], [253.106003, 345.0], [341.107086, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 144.046 Da; putative annotation: N/A; putative formula: C5H9N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:5937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344639", "EXTRACTSCAN": "23100", "SCANS": "23100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3903100000-33c3c44345e45f3ebb87"}, "peaks": [[59.011902, 500.0], [61.016201, 214.0], [72.9935, 214.0], [74.0298, 214.0], [85.025803, 214.0], [89.025497, 500.0], [96.959999, 262.0], [99.007698, 214.0], [101.020401, 214.0], [107.0299, 214.0], [111.004799, 262.0], [113.023201, 500.0], [115.025101, 214.0], [116.050797, 214.0], [119.034103, 262.0], [125.008904, 262.0], [127.074203, 214.0], [141.018799, 262.0], [143.005005, 262.0], [146.046097, 214.0], [161.042404, 761.0], [163.047897, 262.0], [166.417297, 214.0], [168.994293, 262.0], [175.019394, 214.0], [179.056503, 999.0], [181.064896, 214.0], [183.012299, 214.0], [185.044601, 262.0], [197.033905, 262.0], [243.042297, 262.0], [260.890503, 214.0], [305.068115, 262.0], [322.881409, 214.0], [333.071808, 214.0], [343.006592, 262.0], [344.867615, 214.0], [348.987701, 214.0], [362.90451, 214.0], [368.634888, 214.0], [380.189087, 214.0], [380.88269, 214.0], [381.082886, 214.0], [386.948914, 214.0], [395.244995, 214.0], [402.821899, 214.0], [440.941315, 214.0], [446.982086, 214.0], [448.850006, 214.0], [484.9776, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Acetyloxy)-2-naphthoic acid (delta mass: 28.0146 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344640", "EXTRACTSCAN": "23101", "SCANS": "23101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3960000000-e8268723ebcb59bc9f46"}, "peaks": [[57.033001, 45.0], [59.012199, 95.0], [71.012199, 54.0], [72.991501, 45.0], [73.027901, 98.0], [75.007301, 47.0], [81.032799, 41.0], [83.048698, 65.0], [85.027901, 36.0], [87.007103, 40.0], [87.043404, 111.0], [95.012199, 42.0], [96.958504, 40.0], [97.027901, 50.0], [99.043701, 145.0], [101.0233, 45.0], [109.027901, 48.0], [113.022903, 69.0], [115.038399, 103.0], [117.017899, 363.0], [123.054802, 35.0], [125.023102, 41.0], [127.037697, 64.0], [131.033493, 349.0], [135.043793, 74.0], [139.002594, 43.0], [139.038605, 91.0], [143.0336, 209.0], [143.070099, 173.0], [145.048706, 38.0], [153.016098, 71.0], [156.998703, 58.0], [167.018799, 57.0], [171.013901, 77.0], [171.065399, 51.0], [183.065308, 40.0], [185.029297, 144.0], [188.979996, 41.0], [189.076004, 304.0], [195.012894, 45.0], [199.007797, 41.0], [199.043198, 41.0], [201.0616, 190.0], [209.0448, 87.0], [213.024902, 186.0], [213.042099, 36.0], [227.039597, 52.0], [229.056305, 999.0], [257.049194, 478.0], [257.104492, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Chlorobenzyl)-5-oxo-pyrrolidine-3-carboxylic acid (delta mass: 113.0256 Da; putative annotation: N/A; putative formula: C2H4N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:1497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344641", "EXTRACTSCAN": "23102", "SCANS": "23102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-1195000000-60bcfef3fb15462fb20b"}, "peaks": [[55.934502, 78.0], [56.307899, 81.0], [83.906403, 96.0], [84.893501, 90.0], [96.962502, 137.0], [101.340599, 121.0], [116.867996, 124.0], [138.846695, 65.0], [140.372696, 124.0], [141.774399, 90.0], [145.700806, 124.0], [162.447006, 74.0], [175.246201, 81.0], [191.035904, 65.0], [205.176895, 105.0], [212.4328, 84.0], [214.967606, 78.0], [220.091003, 124.0], [223.146393, 174.0], [224.046005, 341.0], [226.446396, 78.0], [237.182693, 65.0], [240.590805, 115.0], [242.017593, 158.0], [244.722504, 121.0], [251.038406, 776.0], [252.042206, 723.0], [262.052795, 78.0], [264.961914, 87.0], [265.034088, 422.0], [267.763702, 109.0], [278.044403, 158.0], [279.059814, 140.0], [284.065613, 87.0], [291.073395, 65.0], [296.487, 102.0], [301.187592, 84.0], [306.045593, 236.0], [319.268707, 124.0], [321.072815, 999.0], [322.033905, 199.0], [322.102692, 512.0], [323.0961, 248.0], [347.029205, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 10.9797 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G6:scan:3185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344642", "EXTRACTSCAN": "23103", "SCANS": "23103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mp9-9100000000-560faac269ac7a5e4bef"}, "peaks": [[57.455898, 358.0], [59.013199, 577.0], [67.609802, 365.0], [68.720596, 420.0], [71.013397, 924.0], [77.817902, 374.0], [80.821198, 381.0], [89.024101, 999.0], [101.024498, 593.0], [111.582497, 384.0], [211.0802, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 810.2557 Da; putative annotation: N/A; putative formula: C30H50O25)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_39:scan:1399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344643", "EXTRACTSCAN": "23104", "SCANS": "23104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054x-0011126497-3c75b8104f0331ed2a99"}, "peaks": [[281.074097, 763.0], [341.104492, 350.0], [341.113312, 681.0], [341.603607, 228.0], [443.143707, 281.0], [485.145508, 615.0], [503.153412, 549.0], [503.160492, 421.0], [503.160492, 474.0], [521.768799, 458.0], [605.183716, 429.0], [607.734802, 313.0], [665.210327, 342.0], [665.210327, 429.0], [665.210327, 546.0], [665.214417, 482.0], [665.214417, 530.0], [665.214417, 665.0], [666.21051, 329.0], [671.218811, 201.0], [707.215881, 466.0], [707.220093, 390.0], [707.220093, 798.0], [707.224304, 631.0], [767.248413, 358.0], [827.257019, 180.0], [827.261597, 485.0], [827.27533, 257.0], [827.27533, 313.0], [827.279785, 787.0], [827.563171, 466.0], [828.258118, 193.0], [828.258118, 474.0], [828.258118, 583.0], [828.262573, 782.0], [828.267212, 220.0], [828.2901, 313.0], [869.270386, 321.0], [869.270386, 485.0], [911.278503, 607.0], [929.304504, 405.0], [930.283081, 257.0], [989.3078, 662.0], [989.31781, 228.0], [989.31781, 260.0], [989.31781, 670.0], [990.32251, 490.0], [990.32251, 999.0], [1031.306396, 549.0], [1151.352173, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 202.1569 Da; putative annotation: N/A; putative formula: C11H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344644", "EXTRACTSCAN": "23105", "SCANS": "23105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-9342000000-e2fde9c909313f58e79c"}, "peaks": [[57.033199, 144.0], [59.012501, 105.0], [63.3475, 123.0], [69.819099, 110.0], [71.012398, 471.0], [72.991798, 234.0], [75.007301, 999.0], [85.028099, 990.0], [87.007401, 127.0], [88.597801, 114.0], [93.966698, 113.0], [104.444603, 127.0], [113.023003, 409.0], [127.959702, 130.0], [144.942001, 123.0], [152.970001, 135.0], [156.390793, 144.0], [187.675705, 150.0], [201.148697, 984.0], [201.494507, 133.0], [243.160507, 189.0], [272.9646, 142.0], [282.435211, 143.0], [377.181702, 847.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 250.1211 Da; putative annotation: N/A; putative formula: C7H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S13_neg_2:scan:909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344645", "EXTRACTSCAN": "23106", "SCANS": "23106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl9-9611100000-0937143fb1b2a2f94bc0"}, "peaks": [[57.0336, 373.0], [59.012699, 626.0], [71.012802, 753.0], [72.992203, 290.0], [73.028801, 600.0], [74.579498, 308.0], [75.007896, 373.0], [78.918198, 500.0], [79.956398, 303.0], [80.915901, 678.0], [80.964401, 648.0], [85.028397, 958.0], [87.007797, 796.0], [89.023499, 432.0], [95.049202, 306.0], [96.959099, 385.0], [97.028603, 408.0], [99.044403, 550.0], [100.879799, 298.0], [101.023399, 672.0], [102.218399, 232.0], [111.044197, 250.0], [113.023598, 437.0], [113.060501, 412.0], [115.039101, 361.0], [123.044601, 557.0], [125.059998, 426.0], [127.039398, 403.0], [133.050995, 341.0], [134.046204, 390.0], [137.059998, 389.0], [141.054993, 383.0], [147.080704, 274.0], [149.060699, 351.0], [167.070694, 265.0], [197.796295, 293.0], [221.1185, 323.0], [221.449493, 831.0], [222.771805, 281.0], [236.473099, 279.0], [266.338593, 291.0], [326.306, 258.0], [355.177094, 336.0], [365.10379, 369.0], [378.64151, 241.0], [388.40741, 291.0], [401.132904, 999.0], [401.184296, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 417.4069 Da; putative annotation: N/A; putative formula: C27H51N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.452000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:23620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344646", "EXTRACTSCAN": "23107", "SCANS": "23107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-3390150000-0556e86b43aba89f9acf"}, "peaks": [[55.024502, 55.0], [57.0378, 37.0], [59.022701, 210.0], [71.014999, 293.0], [73.030701, 202.0], [74.0364, 85.0], [83.013496, 90.0], [85.030197, 366.0], [89.022903, 176.0], [95.017403, 121.0], [101.024803, 486.0], [101.037399, 112.0], [102.030296, 175.0], [110.973999, 52.0], [113.027603, 264.0], [114.028801, 80.0], [159.024307, 31.0], [159.034103, 94.0], [161.048798, 283.0], [267.237915, 203.0], [277.212891, 124.0], [278.223907, 124.0], [279.240204, 373.0], [280.235992, 166.0], [281.249908, 999.0], [282.252014, 834.0], [294.896698, 43.0], [295.227905, 256.0], [296.235107, 619.0], [297.237091, 300.0], [315.251495, 88.0], [400.848785, 99.0], [436.829102, 156.0], [447.252014, 157.0], [486.410004, 438.0], [578.39978, 746.0], [578.439575, 239.0], [578.458496, 239.0], [578.496582, 358.0], [578.558594, 776.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 340.0574 Da; putative annotation: N/A; putative formula: C12H13N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344647", "EXTRACTSCAN": "23108", "SCANS": "23108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0009200000-49b9c22cbaf790c9a063"}, "peaks": [[59.012299, 43.0], [61.9869, 30.0], [71.012497, 58.0], [85.028198, 22.0], [89.023003, 80.0], [101.023003, 42.0], [109.028198, 32.0], [113.022797, 23.0], [133.028107, 74.0], [135.0439, 39.0], [161.022705, 25.0], [165.054703, 24.0], [175.039093, 31.0], [191.034897, 29.0], [193.049896, 26.0], [203.0345, 32.0], [245.044998, 26.0], [297.03949, 37.0], [298.048096, 112.0], [299.056213, 47.0], [311.054993, 78.0], [312.063507, 163.0], [313.071014, 114.0], [323.0578, 29.0], [325.071899, 25.0], [327.050598, 126.0], [339.050507, 294.0], [341.066711, 147.0], [344.052704, 43.0], [351.051086, 24.0], [353.066315, 91.0], [357.062286, 42.0], [369.06131, 927.0], [370.064789, 34.0], [371.075714, 21.0], [381.060913, 136.0], [383.076813, 29.0], [393.05899, 22.0], [395.078613, 26.0], [399.071808, 999.0], [400.076691, 27.0], [411.071503, 92.0], [423.072113, 57.0], [429.082611, 190.0], [441.082214, 195.0], [453.081085, 38.0], [459.092896, 268.0], [471.093903, 54.0], [489.104309, 79.0], [549.125671, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 91.0355 Da; putative annotation: N/A; putative formula: CH5N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D140_NEG:scan:2295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344648", "EXTRACTSCAN": "23109", "SCANS": "23109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9500000000-0e8b2133761f515d4e1a"}, "peaks": [[52.6861, 127.0], [56.662201, 112.0], [59.362499, 126.0], [61.698898, 119.0], [62.741798, 138.0], [63.130299, 128.0], [71.013397, 999.0], [72.016701, 629.0], [73.039902, 114.0], [75.208504, 126.0], [85.028801, 206.0], [89.024002, 995.0], [90.0271, 588.0], [93.806503, 148.0], [101.023697, 545.0], [102.0271, 366.0], [113.023598, 347.0], [114.0271, 483.0], [120.037399, 189.0], [131.033997, 140.0], [132.651596, 134.0], [173.472595, 337.0], [184.382401, 140.0], [197.365601, 116.0], [238.910797, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 424.0329 Da; putative annotation: N/A; putative formula: C15H12N4O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_76RZM_BESC-866-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run495:scan:1534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344649", "EXTRACTSCAN": "23110", "SCANS": "23110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-25cad63336ade95ba7f1"}, "peaks": [[112.985703, 726.0], [112.990303, 24.0], [112.992599, 19.0], [123.045197, 23.0], [137.097198, 175.0], [180.973099, 484.0], [181.087097, 999.0], [181.096405, 19.0], [181.101395, 19.0], [191.032593, 15.0], [202.078796, 146.0], [202.095901, 38.0], [202.100693, 22.0], [259.020111, 17.0], [421.072998, 41.0], [423.129608, 13.0], [447.052002, 20.0], [559.100586, 22.0], [605.22467, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 94.042 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344650", "EXTRACTSCAN": "23111", "SCANS": "23111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-9233000000-9a9acb7189aa11f94188"}, "peaks": [[59.012699, 734.0], [61.972698, 261.0], [71.012901, 523.0], [72.992203, 609.0], [73.028503, 528.0], [75.0075, 467.0], [83.049301, 239.0], [85.028198, 447.0], [87.007896, 481.0], [88.506798, 237.0], [97.028198, 339.0], [99.044098, 314.0], [100.663696, 249.0], [102.528198, 231.0], [111.044403, 359.0], [143.035095, 284.0], [153.845795, 257.0], [225.625702, 426.0], [225.646805, 258.0], [231.111694, 315.0], [233.958603, 227.0], [260.112091, 273.0], [275.104889, 514.0], [319.099091, 999.0], [319.137787, 874.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 111.0314 Da; putative annotation: DL-Pyroglutamic acid; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:7160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344651", "EXTRACTSCAN": "23112", "SCANS": "23112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-2962000000-ee1427f1f23fa65bc91d"}, "peaks": [[58.0056, 17.0], [59.013599, 68.0], [66.788101, 10.0], [69.0345, 24.0], [70.029503, 25.0], [71.013702, 63.0], [71.847603, 10.0], [82.029602, 23.0], [84.045303, 65.0], [85.029503, 19.0], [89.0242, 14.0], [89.272003, 11.0], [96.045097, 22.0], [97.029198, 19.0], [98.025101, 11.0], [101.023903, 43.0], [112.0401, 22.0], [113.024101, 13.0], [125.024399, 18.0], [126.055603, 36.0], [128.035004, 999.0], [128.0439, 12.0], [128.046402, 14.0], [154.172195, 11.0], [163.964294, 11.0], [164.034897, 17.0], [168.066498, 51.0], [170.045502, 62.0], [182.044403, 19.0], [192.065598, 32.0], [198.041199, 14.0], [200.056107, 592.0], [200.077896, 15.0], [207.636597, 11.0], [212.056305, 74.0], [214.489304, 21.0], [214.513107, 34.0], [224.055496, 17.0], [230.066299, 40.0], [236.055893, 23.0], [254.066803, 93.0], [272.078003, 79.0], [304.863708, 13.0], [304.898987, 19.0], [335.170685, 11.0], [362.109009, 383.0], [369.064789, 11.0], [375.600586, 12.0], [434.131714, 50.0], [452.138, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 72.0216 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344652", "EXTRACTSCAN": "23113", "SCANS": "23113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-9410100000-b56bd159a70a4e309e31"}, "peaks": [[59.012798, 362.0], [60.1581, 75.0], [70.243698, 66.0], [71.012802, 270.0], [72.991997, 95.0], [73.028603, 163.0], [73.412498, 71.0], [75.007698, 106.0], [85.028603, 391.0], [87.007698, 391.0], [89.023499, 126.0], [91.188599, 62.0], [96.959, 999.0], [97.028198, 190.0], [98.955002, 79.0], [99.008003, 134.0], [101.023201, 222.0], [103.0028, 307.0], [109.028198, 80.0], [110.974602, 234.0], [111.007698, 230.0], [113.023201, 194.0], [126.903603, 92.0], [129.018295, 192.0], [143.033493, 124.0], [193.034805, 80.0], [220.507904, 206.0], [220.533707, 189.0], [234.186096, 65.0], [413.131287, 678.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 62.036 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:10523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344653", "EXTRACTSCAN": "23114", "SCANS": "23114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r3-9611100000-653c68252ca995cc1efa"}, "peaks": [[52.676601, 183.0], [53.9688, 173.0], [55.045399, 208.0], [57.323399, 151.0], [59.012901, 912.0], [63.696301, 198.0], [64.4235, 181.0], [65.821098, 206.0], [65.972, 176.0], [71.0131, 408.0], [72.503098, 190.0], [73.468697, 184.0], [76.333199, 202.0], [77.3797, 199.0], [81.3078, 206.0], [84.849297, 217.0], [89.024002, 526.0], [89.255898, 196.0], [91.9123, 727.0], [91.915398, 362.0], [97.521698, 212.0], [98.7686, 215.0], [101.024002, 271.0], [112.985603, 240.0], [113.024399, 380.0], [118.063004, 194.0], [119.034897, 271.0], [124.7705, 218.0], [125.0243, 409.0], [133.029297, 414.0], [141.4711, 249.0], [150.032196, 291.0], [150.230804, 186.0], [153.294296, 190.0], [169.013901, 999.0], [170.684799, 203.0], [185.830505, 200.0], [202.143005, 201.0], [243.066406, 402.0], [246.651505, 262.0], [260.464813, 229.0], [310.119598, 229.0], [325.144501, 354.0], [366.203613, 203.0], [376.136292, 215.0], [398.803711, 209.0], [475.197906, 638.0], [476.200104, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 250.1205 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:8375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344654", "EXTRACTSCAN": "23115", "SCANS": "23115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-7960000000-0eae4c8382a5befc4924"}, "peaks": [[50.4426, 142.0], [51.2024, 133.0], [59.013, 999.0], [61.987701, 174.0], [71.013298, 245.0], [73.0289, 206.0], [89.024101, 209.0], [91.9133, 201.0], [101.024002, 919.0], [113.0243, 234.0], [119.034897, 353.0], [122.194099, 166.0], [129.392105, 141.0], [136.206299, 162.0], [155.034805, 171.0], [164.705795, 151.0], [169.013794, 192.0], [189.108597, 158.0], [204.687302, 178.0], [223.133499, 824.0], [224.138397, 206.0], [257.973297, 176.0], [261.374115, 173.0], [267.123688, 285.0], [398.187592, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 171.0536 Da; putative annotation: N/A; putative formula: C7H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344655", "EXTRACTSCAN": "23116", "SCANS": "23116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-6921000000-4d27b07a788b36a594dd"}, "peaks": [[56.935799, 103.0], [59.012798, 999.0], [71.012802, 253.0], [74.0028, 106.0], [77.495598, 108.0], [87.0075, 211.0], [89.023499, 527.0], [89.796898, 121.0], [93.032898, 101.0], [101.022598, 190.0], [110.1008, 124.0], [113.023102, 130.0], [124.039001, 151.0], [128.0345, 592.0], [140.034393, 279.0], [142.049896, 267.0], [154.0616, 169.0], [170.045807, 126.0], [180.065399, 127.0], [181.068207, 133.0], [187.108505, 214.0], [188.055801, 473.0], [188.093506, 140.0], [188.111496, 180.0], [260.092712, 764.0], [260.133392, 177.0], [350.1073, 251.0], [350.184509, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uncarine c (delta mass: 46.0004 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S3:scan:2545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344656", "EXTRACTSCAN": "23117", "SCANS": "23117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1109100000-2df4fd78a057585cf696"}, "peaks": [[59.012299, 42.0], [61.986801, 40.0], [71.012398, 40.0], [73.028099, 11.0], [85.028198, 14.0], [89.023003, 15.0], [101.022903, 58.0], [113.023201, 28.0], [131.033798, 27.0], [136.039001, 14.0], [161.044495, 35.0], [235.118301, 121.0], [337.202515, 10.0], [367.160797, 999.0], [368.165009, 82.0], [413.173004, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 170.0419 Da; putative annotation: N/A; putative formula: C8H12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344657", "EXTRACTSCAN": "23118", "SCANS": "23118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5960000000-615535d40f19d774d5d4"}, "peaks": [[34.968201, 326.0], [41.996498, 326.0], [55.015499, 93.0], [59.011299, 109.0], [61.9855, 109.0], [65.037399, 93.0], [74.021004, 93.0], [81.0103, 93.0], [82.028, 217.0], [86.995201, 93.0], [89.514198, 93.0], [94.977699, 93.0], [96.964401, 109.0], [97.994003, 93.0], [98.954903, 93.0], [100.993797, 93.0], [108.044701, 93.0], [110.024399, 543.0], [111.012802, 999.0], [111.338799, 93.0], [112.023499, 109.0], [112.980499, 93.0], [114.045097, 93.0], [117.052902, 93.0], [117.959396, 93.0], [122.020401, 217.0], [127.000801, 109.0], [128.014801, 109.0], [138.015594, 109.0], [141.031906, 109.0], [148.053604, 109.0], [153.026505, 109.0], [165.039001, 109.0], [168.018707, 109.0], [200.017197, 109.0], [201.066101, 109.0], [206.060898, 109.0], [217.111404, 109.0], [218.069199, 109.0], [218.997894, 93.0], [221.529999, 93.0], [222.097305, 93.0], [234.062805, 217.0], [235.065903, 217.0], [235.462494, 93.0], [236.086197, 543.0], [237.058899, 93.0], [244.062393, 109.0], [252.037201, 93.0], [279.999603, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyldopa (delta mass: 163.1071 Da; putative annotation: N/A; putative formula: C4H13N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:21_ALA_ester_V70_F3_phosphite:scan:3498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344658", "EXTRACTSCAN": "23119", "SCANS": "23119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0194000000-f18765927c676a875e78"}, "peaks": [[149.042999, 20.0], [153.001602, 13.0], [163.112793, 22.0], [177.037903, 43.0], [177.092102, 10.0], [193.069397, 16.0], [194.077103, 13.0], [195.048492, 87.0], [209.063995, 13.0], [210.072006, 999.0], [373.184204, 531.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 192.1147 Da; putative annotation: N/A; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:8840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344659", "EXTRACTSCAN": "23120", "SCANS": "23120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6590000000-f4255b540d9a501c8ef6"}, "peaks": [[56.669399, 96.0], [59.0131, 729.0], [71.013199, 155.0], [72.1549, 84.0], [73.0289, 391.0], [83.013397, 132.0], [92.875099, 106.0], [94.706596, 97.0], [100.044098, 105.0], [101.0242, 275.0], [106.038902, 106.0], [112.985603, 308.0], [120.0849, 118.0], [124.2295, 100.0], [134.6315, 93.0], [173.480499, 95.0], [174.955994, 98.0], [195.1008, 113.0], [209.118103, 999.0], [210.122101, 113.0], [220.702499, 102.0], [220.976807, 139.0], [221.919693, 102.0], [231.635895, 99.0], [231.918503, 95.0], [233.117905, 160.0], [237.084503, 90.0], [243.691101, 108.0], [255.212097, 101.0], [260.974792, 122.0], [287.52829, 103.0], [316.032715, 101.0], [380.252289, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 390.1677 Da; putative annotation: N/A; putative formula: C21H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:1017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344660", "EXTRACTSCAN": "23121", "SCANS": "23121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4911000000-69452a64390811f96bdf"}, "peaks": [[83.012604, 55.0], [85.028297, 999.0], [86.031502, 84.0], [87.007401, 40.0], [89.023201, 203.0], [99.007599, 48.0], [99.0439, 58.0], [101.023201, 288.0], [111.007599, 242.0], [113.023201, 161.0], [116.927399, 100.0], [119.033798, 78.0], [123.043999, 59.0], [125.023201, 75.0], [127.039001, 106.0], [129.018204, 235.0], [131.033905, 98.0], [134.036102, 36.0], [143.034103, 37.0], [147.028793, 115.0], [149.044601, 75.0], [152.010406, 35.0], [153.054398, 35.0], [159.029099, 45.0], [161.044693, 159.0], [165.054703, 48.0], [166.026093, 50.0], [167.034103, 268.0], [168.038406, 43.0], [171.101807, 92.0], [175.038895, 43.0], [181.049896, 256.0], [182.053101, 61.0], [191.019104, 202.0], [193.050003, 110.0], [194.053802, 67.0], [197.045197, 125.0], [209.029694, 117.0], [229.144501, 41.0], [249.061096, 55.0], [253.092804, 67.0], [284.033295, 41.0], [285.04071, 42.0], [289.165009, 91.0], [343.212585, 350.0], [344.216003, 126.0], [374.936615, 50.0], [402.132202, 51.0], [417.155609, 53.0], [421.207886, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 111.0686 Da; putative annotation: N/A; putative formula: C6H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A15M_Neg_MS2_rep3:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344661", "EXTRACTSCAN": "23122", "SCANS": "23122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-6952000000-a5dfb4a3e265c6627228"}, "peaks": [[59.013401, 367.0], [71.013298, 591.0], [72.9925, 999.0], [79.956596, 185.0], [80.2873, 140.0], [80.964699, 258.0], [85.028702, 628.0], [87.008003, 171.0], [89.023697, 315.0], [97.028503, 144.0], [99.924896, 186.0], [101.940399, 226.0], [108.044601, 188.0], [112.039597, 374.0], [124.039902, 159.0], [126.055298, 304.0], [133.013397, 195.0], [136.0392, 182.0], [138.055298, 165.0], [145.930206, 146.0], [152.034607, 159.0], [166.050293, 186.0], [168.065598, 792.0], [169.037598, 204.0], [169.8479, 169.0], [170.845505, 191.0], [176.034607, 298.0], [180.065704, 417.0], [184.060593, 392.0], [193.037003, 221.0], [194.044403, 180.0], [208.060593, 347.0], [211.046906, 222.0], [216.101395, 184.0], [217.097107, 164.0], [225.062698, 166.0], [226.070694, 352.0], [232.830002, 170.0], [240.086197, 405.0], [258.096588, 276.0], [260.088898, 155.0], [260.102386, 255.0], [260.126587, 203.0], [261.122894, 204.0], [304.047607, 182.0], [304.065186, 279.0], [304.083099, 326.0], [304.101593, 168.0], [304.128815, 427.0], [304.15329, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 186.1414 Da; putative annotation: N/A; putative formula: C14H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_104:scan:3494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344662", "EXTRACTSCAN": "23123", "SCANS": "23123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5i-9431000000-0f8839b73a88175cb7fd"}, "peaks": [[50.0835, 142.0], [57.034199, 880.0], [59.013401, 999.0], [69.033897, 147.0], [71.013702, 164.0], [71.050102, 371.0], [72.992897, 189.0], [73.029198, 519.0], [79.957703, 164.0], [83.050003, 330.0], [85.029503, 391.0], [85.064903, 159.0], [87.008102, 650.0], [87.044296, 204.0], [97.029701, 309.0], [97.065399, 206.0], [98.162003, 153.0], [99.044197, 251.0], [109.064796, 315.0], [113.0597, 187.0], [114.949303, 191.0], [121.065102, 218.0], [123.082298, 188.0], [125.096901, 201.0], [135.081802, 243.0], [137.096603, 234.0], [149.096497, 222.0], [151.073807, 182.0], [163.112305, 186.0], [173.131897, 165.0], [175.113297, 177.0], [189.127808, 213.0], [203.143204, 232.0], [213.165604, 286.0], [215.145096, 255.0], [231.133804, 230.0], [231.177704, 633.0], [243.138702, 171.0], [257.148499, 199.0], [275.165588, 517.0], [301.185303, 291.0], [319.180511, 247.0], [363.171814, 604.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 602.2742 Da; putative annotation: N/A; putative formula: C33H38N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344663", "EXTRACTSCAN": "23124", "SCANS": "23124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-ccfb253800488e7220b5"}, "peaks": [[57.033901, 69.0], [57.034302, 60.0], [71.012299, 164.0], [71.012802, 296.0], [71.013397, 411.0], [71.014, 347.0], [71.014503, 208.0], [71.015099, 78.0], [72.991402, 85.0], [72.991898, 169.0], [72.9925, 257.0], [72.993103, 247.0], [72.993698, 156.0], [72.994301, 71.0], [85.027603, 168.0], [85.028397, 333.0], [85.029099, 502.0], [85.0298, 479.0], [85.030602, 302.0], [85.031303, 139.0], [87.009003, 62.0], [95.012802, 91.0], [95.013702, 124.0], [95.014603, 102.0], [95.015503, 60.0], [99.008797, 68.0], [113.020401, 89.0], [113.021599, 312.0], [113.022697, 644.0], [113.023804, 999.0], [113.025002, 998.0], [113.0261, 644.0], [113.027199, 311.0], [113.028397, 89.0], [133.013596, 71.0], [133.014999, 68.0], [175.019394, 108.0], [175.021606, 219.0], [175.023804, 335.0], [175.026001, 324.0], [175.028198, 206.0], [175.030396, 96.0], [175.111694, 61.0], [175.113907, 60.0], [193.030701, 135.0], [193.033203, 226.0], [193.035706, 266.0], [193.0383, 190.0], [193.040802, 104.0], [397.150909, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dimethyl-1H-benzimidazole-2-thiol (delta mass: 29.0408 Da; putative annotation: N/A; putative formula: H3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344664", "EXTRACTSCAN": "23125", "SCANS": "23125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-a36cdc1cc82daf4305bd"}, "peaks": [[122.037598, 13.0], [123.040604, 21.0], [124.016296, 14.0], [125.019402, 10.0], [137.024002, 14.0], [138.028, 13.0], [147.045807, 43.0], [148.048599, 126.0], [149.056503, 23.0], [154.0271, 26.0], [155.030701, 49.0], [162.064102, 50.0], [175.0401, 67.0], [176.044601, 368.0], [177.051193, 999.0], [178.095093, 44.0], [206.090302, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 114.0796 Da; putative annotation: N/A; putative formula: C5H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_40.190:scan:323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344665", "EXTRACTSCAN": "23126", "SCANS": "23126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-5900000000-0f669d40a2b952a6f729"}, "peaks": [[58.030899, 122.0], [59.014599, 407.0], [66.032997, 57.0], [70.029701, 238.0], [71.014, 412.0], [79.956497, 60.0], [81.028801, 91.0], [81.961502, 50.0], [82.029602, 879.0], [83.030098, 50.0], [84.045898, 444.0], [85.029503, 77.0], [86.063301, 190.0], [87.0093, 248.0], [88.041199, 110.0], [89.0242, 258.0], [96.961197, 115.0], [98.060303, 72.0], [100.040802, 102.0], [101.026497, 97.0], [112.040199, 323.0], [113.025299, 89.0], [113.072601, 320.0], [114.062103, 80.0], [118.047501, 88.0], [125.037201, 71.0], [125.070297, 141.0], [126.055298, 230.0], [126.9049, 84.0], [127.051697, 119.0], [128.034698, 467.0], [130.050705, 144.0], [141.042404, 52.0], [143.082397, 263.0], [144.085602, 73.0], [145.061493, 257.0], [145.095993, 169.0], [151.055099, 129.0], [157.098099, 84.0], [162.072205, 59.0], [162.890594, 81.0], [169.062897, 92.0], [170.044907, 262.0], [174.042496, 61.0], [180.0867, 548.0], [186.994598, 91.0], [187.071793, 999.0], [187.109406, 699.0], [227.029099, 148.0], [227.958298, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 414.1888 Da; putative annotation: N/A; putative formula: C20H30O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344666", "EXTRACTSCAN": "23127", "SCANS": "23127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-9641130000-53d0dbfe103ee6321ad1"}, "peaks": [[52.471001, 216.0], [58.451302, 231.0], [59.012901, 304.0], [60.1763, 222.0], [63.399601, 284.0], [67.284698, 227.0], [71.012802, 540.0], [73.028198, 224.0], [74.677399, 252.0], [89.0233, 999.0], [101.023399, 378.0], [126.653099, 229.0], [145.081299, 269.0], [149.044403, 656.0], [152.083298, 248.0], [153.091095, 414.0], [180.356003, 221.0], [205.122894, 269.0], [215.614502, 271.0], [215.626404, 605.0], [237.439194, 256.0], [257.204315, 225.0], [269.977386, 276.0], [303.508911, 477.0], [317.319885, 260.0], [401.026489, 228.0], [406.408905, 261.0], [517.227112, 971.0], [550.07251, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 44.1508 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_QC_Pool_L_080_NEG_17Mar17_Lola-WCSH7906:scan:2118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344667", "EXTRACTSCAN": "23128", "SCANS": "23128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0970000000-9e84859040264a99462e"}, "peaks": [[87.466904, 71.0], [113.046097, 164.0], [115.161003, 24.0], [129.014603, 479.0], [138.984299, 165.0], [149.241898, 146.0], [155.2668, 106.0], [167.252899, 150.0], [173.226593, 240.0], [177.362198, 56.0], [181.337494, 33.0], [193.179504, 137.0], [195.150299, 138.0], [197.266205, 56.0], [211.088394, 999.0], [219.110504, 24.0], [237.214706, 631.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Glu (delta mass: 85.0523 Da; putative annotation: N/A; putative formula: C4H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_1:scan:1704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344668", "EXTRACTSCAN": "23129", "SCANS": "23129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-1930000000-a01de2a7c0701edaa266"}, "peaks": [[59.013401, 89.0], [74.028999, 501.0], [102.055099, 235.0], [109.044899, 122.0], [115.088997, 999.0], [128.038193, 593.0], [159.077606, 734.0], [226.115295, 700.0], [288.122406, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 258.0889 Da; putative annotation: N/A; putative formula: C15H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344669", "EXTRACTSCAN": "23130", "SCANS": "23130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6390000000-27f398d59c86edd3263a"}, "peaks": [[57.995098, 13.0], [59.012402, 251.0], [71.012398, 256.0], [71.852997, 16.0], [72.640701, 12.0], [83.012604, 21.0], [85.028198, 51.0], [87.029701, 13.0], [89.023003, 355.0], [91.077698, 13.0], [101.023003, 189.0], [112.079102, 15.0], [113.023102, 152.0], [119.033501, 123.0], [143.0345, 22.0], [161.0448, 28.0], [172.302505, 16.0], [189.018707, 48.0], [225.055603, 26.0], [227.034607, 48.0], [241.051102, 40.0], [242.058105, 215.0], [257.081787, 999.0], [267.580902, 18.0], [275.093506, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 126.1054 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab30_A15M_NEG_MS2_rep2:scan:2455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344670", "EXTRACTSCAN": "23131", "SCANS": "23131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugi-6653900000-8283ad7ecd28da03160d"}, "peaks": [[53.689602, 73.0], [57.034199, 43.0], [59.013699, 172.0], [61.9883, 328.0], [71.013802, 91.0], [72.993202, 176.0], [73.029602, 244.0], [80.965302, 78.0], [85.029503, 98.0], [87.009003, 182.0], [96.960098, 76.0], [97.029503, 74.0], [99.008698, 69.0], [99.045197, 86.0], [101.024597, 101.0], [109.066101, 68.0], [111.045303, 82.0], [113.0242, 82.0], [113.061401, 63.0], [115.040001, 78.0], [125.024498, 100.0], [125.060898, 86.0], [125.097397, 675.0], [135.081802, 77.0], [139.077393, 59.0], [151.076599, 74.0], [177.092499, 69.0], [187.098099, 169.0], [201.094498, 45.0], [201.113602, 999.0], [205.087402, 44.0], [243.140503, 79.0], [245.119598, 64.0], [253.091995, 158.0], [287.129791, 89.0], [301.145386, 106.0], [319.155792, 117.0], [354.980591, 324.0], [363.145386, 114.0], [363.184113, 91.0], [395.171112, 109.0], [405.177612, 633.0], [407.130402, 66.0], [407.171509, 110.0], [439.148804, 143.0], [439.209808, 133.0], [451.162201, 84.0], [465.135803, 54.0], [483.147705, 603.0], [483.193207, 663.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 726.3758 Da; putative annotation: N/A; putative formula: C38H55N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_GA2_01_8303:scan:361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344671", "EXTRACTSCAN": "23132", "SCANS": "23132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1911011080-96bd15be0ec088adb7fd"}, "peaks": [[71.012703, 67.0], [73.036102, 28.0], [85.032799, 70.0], [95.0177, 35.0], [97.0289, 26.0], [98.029999, 21.0], [99.006798, 67.0], [101.0243, 263.0], [102.026497, 35.0], [111.040398, 41.0], [113.023598, 139.0], [119.030701, 40.0], [131.036697, 77.0], [143.036194, 97.0], [159.036499, 28.0], [161.044998, 418.0], [162.048996, 47.0], [167.0336, 32.0], [173.051193, 73.0], [179.053802, 201.0], [191.751999, 21.0], [221.072495, 38.0], [235.901901, 29.0], [245.065506, 37.0], [263.081512, 120.0], [305.09079, 20.0], [323.091003, 193.0], [329.172211, 35.0], [374.220001, 19.0], [419.673096, 16.0], [431.230011, 20.0], [435.152405, 23.0], [451.151611, 22.0], [466.047394, 18.0], [516.278015, 19.0], [517.325012, 189.0], [518.317383, 43.0], [549.296875, 17.0], [647.347473, 21.0], [677.364685, 23.0], [679.370117, 195.0], [680.365784, 30.0], [839.416626, 49.0], [840.358704, 26.0], [840.423584, 31.0], [841.422485, 999.0], [842.432373, 294.0], [843.427673, 16.0], [846.186584, 20.0], [887.437012, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 175.0699 Da; putative annotation: N/A; putative formula: C6H14N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:2966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344672", "EXTRACTSCAN": "23133", "SCANS": "23133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0749000000-536710ee18dd198100c1"}, "peaks": [[65.003197, 27.0], [96.021698, 36.0], [97.029602, 19.0], [119.050301, 58.0], [121.029701, 12.0], [124.016602, 378.0], [137.024796, 11.0], [139.0401, 22.0], [149.995895, 21.0], [152.011597, 466.0], [165.019302, 73.0], [166.027405, 12.0], [167.035202, 11.0], [173.503601, 11.0], [180.043594, 12.0], [181.065994, 14.0], [188.048004, 82.0], [193.050797, 25.0], [202.078796, 216.0], [202.095901, 51.0], [202.100601, 34.0], [203.071396, 39.0], [225.055893, 39.0], [227.071899, 15.0], [253.050705, 320.0], [268.074097, 39.0], [283.097687, 28.0], [285.067413, 10.0], [286.085388, 19.0], [301.108185, 999.0], [313.072906, 14.0], [327.087585, 47.0], [345.074188, 10.0], [345.098114, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdemethoxycurcumin (delta mass: 101.0356 Da; putative annotation: N/A; putative formula: CH3N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:3474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344673", "EXTRACTSCAN": "23134", "SCANS": "23134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdr-6997200000-4d49f739d4a18fad26ed"}, "peaks": [[34.967602, 285.0], [60.016102, 285.0], [61.992901, 285.0], [62.312, 285.0], [80.013298, 285.0], [85.009201, 285.0], [89.0205, 285.0], [101.019203, 285.0], [142.047394, 285.0], [145.029205, 333.0], [154.054199, 285.0], [160.991104, 285.0], [166.978302, 285.0], [180.9897, 285.0], [187.040497, 666.0], [209.068695, 285.0], [217.056396, 999.0], [245.001099, 285.0], [247.059906, 285.0], [255.094193, 285.0], [266.041809, 285.0], [271.064697, 285.0], [307.092194, 666.0], [311.20639, 285.0], [317.968903, 285.0], [318.094208, 285.0], [326.031097, 285.0], [341.223999, 285.0], [343.981415, 285.0], [408.142914, 666.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"(5-nitro(2-pyridyl))[(3,4,5-trimethoxyphenyl)methyl]amine CollisionEnergy:102040\"\" (delta mass: 83.3905 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S074:scan:23425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344674", "EXTRACTSCAN": "23135", "SCANS": "23135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0009000000-77efd0049f829f4305a2"}, "peaks": [[149.0065, 32.0], [165.003204, 99.0], [191.019699, 81.0], [235.120605, 30.0], [302.082489, 73.0], [303.093414, 240.0], [304.105713, 23.0], [318.117493, 999.0], [319.118011, 170.0], [319.134186, 23.0], [320.119598, 58.0], [331.154388, 35.0], [331.1745, 53.0], [331.185699, 93.0], [354.170502, 37.0], [369.157013, 80.0], [369.178192, 12.0], [370.156799, 37.0], [371.248199, 25.0], [373.257111, 25.0], [395.123108, 51.0], [395.144012, 38.0], [395.172913, 135.0], [396.150787, 250.0], [397.152313, 58.0], [397.178314, 96.0], [397.206787, 90.0], [398.185791, 39.0], [398.19989, 26.0], [399.164795, 263.0], [399.208405, 39.0], [400.109406, 117.0], [401.215515, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1088.5407 Da; putative annotation: N/A; putative formula: C53H84O23)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1249.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344675", "EXTRACTSCAN": "23136", "SCANS": "23136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000001-de0b5886ac75085a5afb"}, "peaks": [[87.007698, 49.0], [89.023399, 305.0], [95.012802, 122.0], [97.028397, 53.0], [99.008003, 25.0], [101.023399, 519.0], [103.218498, 15.0], [113.023399, 777.0], [113.032501, 29.0], [115.039299, 16.0], [119.033997, 45.0], [124.015701, 167.0], [125.023804, 120.0], [131.033997, 85.0], [142.026093, 30.0], [143.033997, 93.0], [149.044495, 57.0], [161.0448, 999.0], [161.060501, 36.0], [168.609406, 17.0], [179.055206, 40.0], [203.056793, 26.0], [218.819199, 89.0], [219.634506, 15.0], [258.280914, 17.0], [287.077301, 33.0], [303.147614, 20.0], [323.098389, 54.0], [343.025696, 18.0], [360.091003, 15.0], [639.386475, 46.0], [651.388428, 43.0], [782.165588, 23.0], [837.467529, 90.0], [849.455078, 26.0], [981.507324, 38.0], [999.520386, 346.0], [1041.53894, 22.0], [1109.725708, 17.0], [1143.556641, 41.0], [1161.554199, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 694.2186 Da; putative annotation: N/A; putative formula: C48H38O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096911_n:scan:152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344676", "EXTRACTSCAN": "23137", "SCANS": "23137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9401001000-589519274994e741453c"}, "peaks": [[52.219601, 109.0], [55.919399, 106.0], [59.012402, 237.0], [71.012497, 241.0], [72.424896, 126.0], [73.326401, 129.0], [83.253502, 118.0], [87.007202, 146.0], [89.022797, 250.0], [90.703102, 123.0], [92.1632, 119.0], [96.958504, 999.0], [100.405403, 135.0], [101.022903, 294.0], [103.330803, 123.0], [113.023003, 256.0], [143.033905, 171.0], [144.601395, 135.0], [179.055099, 352.0], [216.909393, 148.0], [352.557098, 148.0], [383.119202, 177.0], [611.640503, 148.0], [696.163025, 174.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 646.3 Da; putative annotation: N/A; putative formula: C45H43O2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-B-CC:scan:8478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344677", "EXTRACTSCAN": "23138", "SCANS": "23138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-3920000000-833d7a6da3204e73bdb4"}, "peaks": [[72.991402, 113.0], [75.007599, 89.0], [85.027802, 400.0], [92.108101, 94.0], [113.023201, 999.0], [116.982101, 102.0], [174.955307, 81.0], [175.023895, 390.0], [193.034897, 185.0], [203.415298, 81.0], [209.030106, 253.0], [271.192108, 95.0], [426.531891, 86.0], [544.809082, 89.0], [676.484375, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 14.0163 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_A1:scan:156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344678", "EXTRACTSCAN": "23139", "SCANS": "23139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9412000000-fb70781305e2f98c2669"}, "peaks": [[54.931702, 20.0], [55.0186, 122.0], [58.029701, 246.0], [59.013699, 261.0], [68.236504, 22.0], [69.0345, 50.0], [71.013901, 149.0], [78.959099, 654.0], [80.965202, 44.0], [81.034698, 35.0], [81.219398, 20.0], [83.013901, 169.0], [84.045601, 38.0], [85.029701, 87.0], [87.008797, 969.0], [89.024597, 82.0], [94.029999, 40.0], [96.045601, 35.0], [96.969704, 163.0], [97.029404, 51.0], [98.061096, 94.0], [100.040398, 226.0], [101.024399, 258.0], [108.045601, 50.0], [109.0298, 84.0], [110.035797, 33.0], [112.040703, 131.0], [113.024696, 32.0], [119.034599, 26.0], [122.061096, 21.0], [124.007599, 40.0], [124.040703, 26.0], [126.056297, 114.0], [128.035797, 100.0], [129.787003, 21.0], [138.056595, 88.0], [142.0513, 120.0], [150.056793, 20.0], [152.003204, 22.0], [153.923203, 21.0], [154.050903, 37.0], [168.067307, 34.0], [185.7285, 22.0], [210.122696, 24.0], [211.002106, 133.0], [279.525513, 21.0], [290.089294, 298.0], [304.062805, 22.0], [322.053711, 27.0], [322.115509, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 11.9993 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_48_st2a_FR_3h_5ul_ddms2:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344679", "EXTRACTSCAN": "23140", "SCANS": "23140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-096r-9500000000-f04dd4337826a3cfe2d6"}, "peaks": [[53.775398, 138.0], [54.331001, 195.0], [54.956902, 161.0], [55.017799, 204.0], [59.012699, 999.0], [61.987099, 819.0], [64.788597, 144.0], [71.012703, 709.0], [72.991898, 568.0], [73.028397, 176.0], [73.4795, 158.0], [79.046501, 165.0], [81.973396, 161.0], [83.012604, 219.0], [87.007599, 223.0], [99.0075, 580.0], [99.504097, 160.0], [104.366402, 173.0], [111.0075, 229.0], [111.285896, 163.0], [111.859703, 168.0], [112.986801, 390.0], [115.002403, 912.0], [127.002403, 193.0], [129.018097, 257.0], [132.498795, 158.0], [142.997192, 221.0], [158.930893, 199.0], [158.949799, 212.0], [161.669907, 168.0], [175.023895, 215.0], [185.2435, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 691.6121 Da; putative annotation: N/A; putative formula: C43H81NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.668000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8955:TQC17_MS2_DDA_x1_NEG_povtor:scan:3350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344680", "EXTRACTSCAN": "23141", "SCANS": "23141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7900001070-c9cdb68ea9a8c7b72aae"}, "peaks": [[62.4972, 22.0], [71.012497, 143.0], [81.930801, 27.0], [82.067398, 30.0], [88.435303, 39.0], [89.023003, 591.0], [91.631798, 41.0], [92.2826, 29.0], [92.354897, 31.0], [101.023003, 304.0], [109.673103, 28.0], [113.022598, 131.0], [119.033501, 285.0], [121.513397, 30.0], [131.033707, 57.0], [132.967499, 32.0], [161.043503, 68.0], [179.054993, 228.0], [221.631393, 29.0], [557.888123, 34.0], [644.59552, 250.0], [824.661926, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_052:scan:1865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344681", "EXTRACTSCAN": "23142", "SCANS": "23142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9700000000-1a1b9532ebe83400d473"}, "peaks": [[57.034401, 804.0], [59.013699, 999.0], [71.013901, 366.0], [71.050301, 352.0], [72.992897, 776.0], [73.029701, 779.0], [83.050301, 594.0], [87.0084, 725.0], [95.049797, 471.0], [97.0299, 445.0], [97.066101, 459.0], [99.044502, 273.0], [107.049599, 334.0], [109.065201, 303.0], [113.024696, 524.0], [114.058998, 280.0], [123.0812, 429.0], [125.060699, 625.0], [135.084, 304.0], [139.076797, 346.0], [151.076401, 370.0], [151.113403, 518.0], [153.0569, 277.0], [177.091599, 500.0], [195.103394, 837.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 130.0424 Da; putative annotation: N/A; putative formula: C2H6N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_105:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344682", "EXTRACTSCAN": "23143", "SCANS": "23143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9610000000-77b9d1fb07990d398c45"}, "peaks": [[57.033199, 446.0], [59.012501, 999.0], [71.012398, 444.0], [72.991997, 818.0], [73.0289, 477.0], [80.963799, 431.0], [83.048798, 387.0], [85.028099, 481.0], [87.006699, 550.0], [93.120697, 414.0], [96.959297, 377.0], [107.050003, 409.0], [111.044098, 595.0], [112.0392, 488.0], [113.022202, 367.0], [121.063599, 398.0], [147.041901, 488.0], [147.079803, 436.0], [161.095795, 468.0], [173.095093, 748.0], [231.094604, 381.0], [261.120087, 417.0], [279.131012, 367.0], [323.112793, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 296.4388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:5037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344683", "EXTRACTSCAN": "23144", "SCANS": "23144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0buc-9720000000-fc23dae9cc64feb30275"}, "peaks": [[57.0331, 68.0], [59.012501, 999.0], [61.987, 329.0], [65.997101, 58.0], [68.994301, 74.0], [71.012398, 372.0], [72.991501, 187.0], [75.007401, 275.0], [85.028, 479.0], [87.007401, 174.0], [87.043701, 116.0], [89.023003, 302.0], [92.994598, 52.0], [95.012497, 115.0], [99.007401, 144.0], [101.023102, 55.0], [103.002403, 62.0], [108.988998, 69.0], [113.023102, 560.0], [117.017899, 72.0], [119.033699, 213.0], [131.034195, 63.0], [133.012894, 71.0], [133.032501, 144.0], [133.049393, 742.0], [141.016006, 260.0], [142.049896, 59.0], [153.014801, 49.0], [154.994705, 64.0], [175.0242, 63.0], [176.927597, 160.0], [194.938797, 260.0], [202.048096, 116.0], [215.1026, 50.0], [217.005005, 52.0], [228.988098, 50.0], [240.9888, 78.0], [244.976807, 67.0], [252.990005, 92.0], [254.906403, 167.0], [258.933197, 60.0], [266.985199, 55.0], [276.890808, 62.0], [276.943909, 86.0], [276.989197, 60.0], [278.986389, 70.0], [290.987213, 88.0], [294.899414, 90.0], [302.986511, 60.0], [352.981689, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 163.0362 Da; putative annotation: N/A; putative formula: C3HN9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344684", "EXTRACTSCAN": "23145", "SCANS": "23145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03lc-1649000000-d94d86f16ec25d5ce7ef"}, "peaks": [[89.027298, 393.0], [119.035797, 454.0], [135.033905, 387.0], [160.037903, 105.0], [162.021103, 741.0], [178.057205, 111.0], [179.053497, 223.0], [222.041199, 744.0], [264.056396, 676.0], [341.107086, 999.0], [347.187714, 465.0], [383.107605, 489.0], [383.144714, 652.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 442.1918 Da; putative annotation: N/A; putative formula: C16H34N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344685", "EXTRACTSCAN": "23146", "SCANS": "23146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-1900000000-50a52c57bdc10ddc396e"}, "peaks": [[59.012501, 42.0], [71.012398, 53.0], [72.9916, 64.0], [85.027802, 27.0], [87.006897, 17.0], [89.022797, 21.0], [91.7994, 32.0], [96.958603, 116.0], [98.954399, 14.0], [99.007301, 15.0], [99.924103, 16.0], [101.022903, 29.0], [109.027802, 17.0], [113.022797, 35.0], [117.033203, 76.0], [121.028, 11.0], [123.0438, 11.0], [125.904099, 10.0], [133.028198, 28.0], [134.035995, 901.0], [135.044006, 244.0], [136.047394, 18.0], [137.023193, 27.0], [137.059906, 10.0], [139.0383, 11.0], [147.018707, 11.0], [149.059494, 122.0], [151.038498, 13.0], [160.015701, 81.0], [161.023193, 130.0], [161.044296, 23.0], [163.002304, 16.0], [163.038498, 12.0], [164.082901, 146.0], [165.090897, 47.0], [175.039001, 167.0], [177.018295, 20.0], [178.026001, 81.0], [179.034195, 91.0], [179.070496, 15.0], [193.049606, 999.0], [194.053406, 31.0], [197.044403, 42.0], [246.933197, 11.0], [259.94339, 13.0], [269.081909, 11.0], [295.059509, 16.0], [352.101715, 11.0], [455.278992, 20.0], [473.291412, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 25.9527 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_107:scan:1580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344686", "EXTRACTSCAN": "23147", "SCANS": "23147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0059000000-7ba1cdbbd66b44283660"}, "peaks": [[177.110001, 26.0], [196.924194, 15.0], [203.092697, 28.0], [205.263794, 11.0], [206.993393, 11.0], [209.003799, 18.0], [221.126099, 59.0], [229.113693, 18.0], [233.167892, 20.0], [235.098907, 19.0], [247.1259, 104.0], [249.218994, 13.0], [251.051697, 15.0], [259.092804, 15.0], [260.909912, 10.0], [263.152893, 15.0], [265.113098, 257.0], [273.153992, 26.0], [277.051697, 32.0], [279.019714, 20.0], [291.134186, 192.0], [293.209198, 15.0], [295.177185, 18.0], [307.229401, 27.0], [308.110992, 22.0], [309.15509, 999.0], [311.215607, 13.0], [317.135895, 21.0], [321.246399, 78.0], [325.005615, 15.0], [335.127899, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 71.0027 Da; putative annotation: N/A; putative formula: CH2N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:15_Lab_33_A45M_Neg_MS2_2_28_07_2021:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344687", "EXTRACTSCAN": "23148", "SCANS": "23148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000w-5900000000-ef686b9e50ffa284093f"}, "peaks": [[55.018398, 333.0], [59.012901, 233.0], [59.015202, 233.0], [72.9935, 233.0], [73.030098, 233.0], [75.010597, 233.0], [79.958298, 333.0], [80.965103, 433.0], [80.967003, 433.0], [81.034897, 233.0], [83.012604, 233.0], [85.029099, 233.0], [85.030098, 233.0], [92.0485, 566.0], [92.0504, 566.0], [92.052399, 433.0], [96.961304, 100.0], [97.028702, 233.0], [97.044701, 100.0], [97.065903, 100.0], [98.0, 100.0], [101.941101, 233.0], [112.042503, 100.0], [119.027298, 233.0], [119.033997, 233.0], [119.038399, 100.0], [120.044701, 333.0], [120.045898, 333.0], [129.018707, 233.0], [131.032806, 333.0], [131.037506, 666.0], [131.039795, 566.0], [134.063705, 233.0], [144.045807, 999.0], [144.050705, 233.0], [146.063797, 233.0], [146.066193, 233.0], [147.024796, 333.0], [148.034897, 233.0], [148.039902, 899.0], [148.042404, 766.0], [148.044907, 566.0], [149.003693, 233.0], [163.020096, 333.0], [173.069504, 233.0], [173.072205, 233.0], [173.074905, 233.0], [192.995407, 333.0], [235.082199, 433.0], [235.085297, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 25.9792 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G2_1-:scan:3960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344688", "EXTRACTSCAN": "23149", "SCANS": "23149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-a4a12606757cc04b39ca"}, "peaks": [[94.317497, 48.0], [97.271797, 53.0], [134.061493, 236.0], [135.376205, 58.0], [160.039505, 196.0], [178.050003, 999.0], [204.029297, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 11.9999 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "101.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS951:KV-012:scan:998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344689", "EXTRACTSCAN": "23150", "SCANS": "23150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-8900000000-09eeb1eba40ba0b60b17"}, "peaks": [[55.0187, 263.0], [55.037201, 19.0], [56.013199, 25.0], [56.022099, 23.0], [56.995602, 10.0], [57.034401, 29.0], [58.029701, 43.0], [59.013699, 425.0], [71.013802, 355.0], [71.032303, 122.0], [72.017197, 20.0], [72.993103, 28.0], [73.029503, 37.0], [73.040802, 20.0], [73.047997, 66.0], [74.024803, 11.0], [80.995796, 23.0], [83.013901, 103.0], [100.003998, 52.0], [100.0224, 54.0], [100.028999, 17.0], [100.031601, 144.0], [100.946098, 37.0], [100.960899, 72.0], [101.024399, 180.0], [101.026703, 18.0], [101.034698, 62.0], [101.060799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 126.9884 Da; putative annotation: N/A; putative formula: C8HNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:4373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344690", "EXTRACTSCAN": "23151", "SCANS": "23151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9500000000-a15958b4855c8d0470f6"}, "peaks": [[44.998001, 333.0], [55.0233, 285.0], [57.031399, 666.0], [58.406601, 285.0], [59.009602, 666.0], [61.989201, 285.0], [69.032303, 285.0], [71.008003, 666.0], [73.030701, 333.0], [83.009804, 285.0], [84.020599, 666.0], [85.029701, 666.0], [96.972504, 285.0], [99.002197, 285.0], [101.021797, 285.0], [112.684402, 285.0], [113.024803, 999.0], [114.976997, 285.0], [126.996696, 285.0], [131.0336, 285.0], [160.036697, 285.0], [175.018005, 666.0], [178.027893, 285.0], [216.074203, 285.0], [220.065002, 285.0], [319.007904, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 21.8382 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095323:UNIFAL_T_ESIn_027:scan:164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344691", "EXTRACTSCAN": "23152", "SCANS": "23152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009y-0679010000-9ae1e28eedf94956037e"}, "peaks": [[87.008797, 46.0], [144.966904, 117.0], [146.046204, 43.0], [146.963104, 52.0], [161.044296, 167.0], [166.0177, 59.0], [168.009705, 130.0], [176.901199, 47.0], [177.037796, 62.0], [179.055298, 498.0], [190.015793, 45.0], [197.005997, 569.0], [204.003693, 87.0], [206.966202, 50.0], [207.048599, 112.0], [211.998596, 99.0], [212.955399, 88.0], [217.117798, 141.0], [221.065796, 363.0], [228.938904, 42.0], [229.032593, 69.0], [254.963593, 56.0], [256.042511, 78.0], [260.869507, 55.0], [260.883392, 94.0], [262.038208, 50.0], [265.003815, 45.0], [265.084595, 50.0], [267.070007, 45.0], [269.959412, 60.0], [275.077698, 73.0], [281.086304, 161.0], [290.088715, 72.0], [296.93219, 43.0], [307.003113, 70.0], [312.917908, 41.0], [323.099487, 87.0], [327.116394, 51.0], [341.107513, 999.0], [342.110687, 122.0], [343.994598, 82.0], [370.880798, 50.0], [373.037689, 210.0], [383.118286, 677.0], [384.122009, 94.0], [425.129395, 173.0], [426.135406, 43.0], [446.9888, 48.0], [503.160797, 410.0], [504.164612, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 866.2345 Da; putative annotation: N/A; putative formula: C49H34N6O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1027.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_15_T10_NEG:scan:5943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344692", "EXTRACTSCAN": "23153", "SCANS": "23153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9601400000-0876bc5c94b164eed169"}, "peaks": [[71.012299, 388.0], [71.012901, 684.0], [71.013397, 927.0], [71.014, 762.0], [71.014603, 449.0], [71.015099, 158.0], [83.013298, 219.0], [83.014, 217.0], [85.028397, 271.0], [85.029198, 393.0], [85.0299, 351.0], [85.030701, 212.0], [87.008202, 175.0], [87.009003, 191.0], [97.028397, 193.0], [97.029404, 245.0], [97.030296, 182.0], [99.007004, 161.0], [99.008003, 273.0], [99.008904, 322.0], [99.009804, 229.0], [101.0224, 228.0], [101.023399, 389.0], [101.024399, 468.0], [101.025299, 340.0], [101.026299, 189.0], [113.021599, 175.0], [113.022697, 365.0], [113.023804, 559.0], [113.025002, 532.0], [113.0261, 332.0], [125.022797, 165.0], [125.024101, 233.0], [125.025497, 197.0], [161.043701, 215.0], [161.045593, 272.0], [161.047501, 205.0], [383.107605, 255.0], [383.114685, 420.0], [383.121796, 458.0], [383.128998, 305.0], [421.057404, 416.0], [421.065613, 740.0], [421.073792, 999.0], [421.082001, 803.0], [421.09021, 472.0], [421.098389, 165.0], [583.11731, 245.0], [583.130615, 274.0], [583.143982, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 128.0634 Da; putative annotation: N/A; putative formula: C10H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ164_neg_1:scan:811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344693", "EXTRACTSCAN": "23154", "SCANS": "23154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054t-9410300000-f6fc85486fbd5e639ed8"}, "peaks": [[57.0336, 422.0], [59.013, 720.0], [61.494598, 234.0], [71.012901, 285.0], [72.992203, 655.0], [73.028801, 365.0], [74.917297, 184.0], [75.007896, 253.0], [80.964699, 230.0], [83.0495, 331.0], [85.028702, 396.0], [87.007698, 390.0], [96.959, 943.0], [99.043999, 276.0], [107.049103, 247.0], [108.584396, 217.0], [111.007797, 248.0], [113.023399, 331.0], [116.885498, 187.0], [116.928001, 298.0], [121.065697, 336.0], [123.044296, 272.0], [137.023605, 192.0], [137.060303, 302.0], [163.076904, 240.0], [225.356201, 674.0], [329.139313, 234.0], [351.05899, 224.0], [435.130188, 371.0], [453.141998, 327.0], [479.125305, 398.0], [497.129211, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 80.0262 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344694", "EXTRACTSCAN": "23155", "SCANS": "23155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9650000000-bf6349e0ffc7862983de"}, "peaks": [[57.033699, 112.0], [59.012901, 453.0], [69.033501, 76.0], [71.012802, 276.0], [72.992104, 277.0], [73.028503, 448.0], [75.007797, 306.0], [81.033501, 127.0], [83.048798, 180.0], [85.028603, 264.0], [87.007599, 186.0], [87.0438, 148.0], [93.033302, 88.0], [95.048897, 93.0], [97.028297, 258.0], [97.064796, 141.0], [99.007599, 90.0], [99.043999, 181.0], [99.9245, 147.0], [101.023201, 137.0], [109.028397, 91.0], [109.0653, 112.0], [111.044098, 166.0], [113.023102, 100.0], [113.059601, 203.0], [115.038803, 187.0], [115.919601, 275.0], [116.927803, 120.0], [123.0438, 122.0], [125.0597, 167.0], [127.039101, 240.0], [137.096405, 87.0], [139.0755, 110.0], [141.054504, 127.0], [143.070007, 90.0], [144.958694, 72.0], [145.049301, 98.0], [151.075302, 126.0], [155.070206, 81.0], [170.938202, 82.0], [199.095993, 98.0], [201.074997, 84.0], [220.521896, 231.0], [220.548203, 122.0], [222.842102, 168.0], [224.838699, 101.0], [243.085907, 158.0], [261.062592, 97.0], [261.096985, 999.0], [261.131714, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 156.0058 Da; putative annotation: N/A; putative formula: C6H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344695", "EXTRACTSCAN": "23156", "SCANS": "23156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-5900000000-89131ddf04fea89abe0a"}, "peaks": [[55.018101, 39.0], [57.033699, 287.0], [59.013, 239.0], [60.992298, 10.0], [67.018204, 54.0], [68.997398, 35.0], [71.0131, 474.0], [72.992401, 70.0], [73.028801, 90.0], [75.008102, 52.0], [75.044502, 12.0], [83.013199, 144.0], [85.0289, 185.0], [87.008202, 63.0], [89.023804, 24.0], [99.0084, 539.0], [101.024101, 49.0], [111.008598, 298.0], [112.9879, 999.0], [115.003502, 77.0], [127.003403, 15.0], [129.019196, 606.0], [142.998398, 160.0], [145.014099, 89.0], [147.0298, 803.0], [173.009003, 385.0], [175.024506, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 245.0473 Da; putative annotation: N/A; putative formula: C8H11N3O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_48NEG:scan:3100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344696", "EXTRACTSCAN": "23157", "SCANS": "23157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-1903000000-3b56f62785a5c43d7e5e"}, "peaks": [[71.014198, 37.0], [72.9935, 87.0], [73.0299, 24.0], [75.009201, 16.0], [85.029999, 77.0], [89.024902, 42.0], [93.035103, 10.0], [95.014397, 25.0], [101.025299, 63.0], [103.004402, 51.0], [113.0252, 236.0], [117.817902, 11.0], [131.035904, 75.0], [133.015305, 31.0], [142.026901, 19.0], [157.015503, 17.0], [163.026093, 24.0], [175.026093, 38.0], [193.036896, 999.0], [218.999695, 10.0], [318.060486, 603.0], [361.802307, 11.0], [438.085999, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 18.9945 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B10:scan:2521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344697", "EXTRACTSCAN": "23158", "SCANS": "23158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff0-2900000000-fdfbfad76bd850772ab3"}, "peaks": [[52.564899, 229.0], [52.7131, 216.0], [54.482601, 211.0], [72.3078, 258.0], [102.894096, 328.0], [108.049301, 301.0], [120.214203, 290.0], [166.998093, 395.0], [178.056503, 310.0], [182.022598, 999.0], [197.045197, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 522.321 Da; putative annotation: N/A; putative formula: C23H42N10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344698", "EXTRACTSCAN": "23159", "SCANS": "23159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdi-9411201000-3bceb8293cbcd00da7a0"}, "peaks": [[50.433701, 121.0], [55.941799, 139.0], [59.012901, 999.0], [59.773499, 116.0], [61.3097, 121.0], [64.161201, 122.0], [65.035797, 122.0], [71.013, 161.0], [72.8974, 134.0], [73.028603, 159.0], [76.018501, 138.0], [83.9319, 129.0], [85.028603, 202.0], [92.607201, 128.0], [101.023499, 182.0], [105.738098, 150.0], [113.023697, 215.0], [121.7276, 173.0], [124.0158, 268.0], [125.023804, 248.0], [161.044998, 255.0], [219.087402, 227.0], [219.629898, 241.0], [274.879211, 142.0], [305.250305, 176.0], [309.677704, 148.0], [401.718597, 157.0], [449.290314, 186.0], [467.30069, 299.0], [613.359985, 269.0], [655.374512, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-D-GLUCOSAMINE (delta mass: 75.0207 Da; putative annotation: N/A; putative formula: C4HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run246:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344699", "EXTRACTSCAN": "23160", "SCANS": "23160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-6930000000-26e9927df524d1cb8a1d"}, "peaks": [[59.013699, 465.0], [62.716801, 13.0], [69.034599, 25.0], [71.013802, 195.0], [73.029404, 461.0], [83.013901, 16.0], [83.451698, 14.0], [85.029503, 85.0], [87.008797, 36.0], [89.024399, 235.0], [94.395798, 14.0], [95.013901, 22.0], [97.029503, 22.0], [99.008797, 81.0], [101.024399, 106.0], [102.077698, 16.0], [113.024498, 73.0], [115.003601, 23.0], [117.019402, 999.0], [119.035103, 135.0], [125.024399, 17.0], [129.004303, 67.0], [131.035095, 29.0], [131.222397, 16.0], [133.050797, 40.0], [135.045197, 69.0], [135.066299, 109.0], [143.035294, 56.0], [149.045593, 25.0], [153.019394, 52.0], [156.999603, 18.0], [161.009598, 16.0], [161.045593, 94.0], [173.499893, 34.0], [179.056198, 138.0], [182.978806, 35.0], [202.078796, 558.0], [202.095901, 135.0], [202.100494, 84.0], [250.966293, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLASPARAGINE (delta mass: 231.0385 Da; putative annotation: N/A; putative formula: C11H10N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:3223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344700", "EXTRACTSCAN": "23161", "SCANS": "23161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9200000000-a61f4f2463f561e5eb9a"}, "peaks": [[58.0289, 129.0], [58.029099, 276.0], [58.029301, 438.0], [58.029499, 472.0], [58.029701, 316.0], [58.0299, 158.0], [70.028999, 141.0], [70.029297, 254.0], [70.029602, 353.0], [70.0298, 300.0], [70.030098, 179.0], [71.013, 76.0], [71.013298, 146.0], [71.013496, 218.0], [71.013802, 205.0], [71.014099, 127.0], [87.055702, 158.0], [87.056099, 256.0], [87.056503, 289.0], [87.0569, 200.0], [87.057297, 105.0], [88.040001, 99.0], [88.040398, 137.0], [88.040802, 114.0], [96.007698, 143.0], [96.008202, 429.0], [96.008598, 749.0], [96.009102, 999.0], [96.009499, 803.0], [96.010002, 475.0], [96.010399, 165.0], [113.034698, 76.0], [113.035301, 118.0], [113.035896, 120.0], [113.036499, 77.0], [114.018898, 86.0], [114.019501, 119.0], [114.019997, 100.0], [115.002602, 84.0], [115.003197, 135.0], [115.003799, 146.0], [115.004402, 98.0], [155.044601, 135.0], [155.045502, 228.0], [155.046494, 284.0], [155.047394, 212.0], [155.048294, 121.0], [168.029999, 83.0], [173.056595, 114.0], [173.057602, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyclopropyl-1H-indole (delta mass: 179.1398 Da; putative annotation: N/A; putative formula: C10H17N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:1493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344701", "EXTRACTSCAN": "23162", "SCANS": "23162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4900000000-c6c2bb05a624acf08d95"}, "peaks": [[57.033001, 73.0], [59.009602, 35.0], [59.012199, 492.0], [60.015499, 78.0], [68.921097, 39.0], [71.012497, 169.0], [72.015602, 23.0], [83.048798, 175.0], [84.052101, 35.0], [97.064499, 144.0], [98.0672, 30.0], [106.419998, 19.0], [109.064301, 26.0], [111.042999, 22.0], [114.134903, 18.0], [115.037697, 24.0], [129.054504, 649.0], [130.048904, 20.0], [130.057297, 300.0], [131.520004, 18.0], [141.054794, 19.0], [143.068695, 18.0], [149.130493, 21.0], [155.070007, 999.0], [156.060104, 28.0], [156.072906, 679.0], [164.152298, 34.0], [204.182495, 41.0], [256.213898, 24.0], [274.2276, 177.0], [300.204895, 34.0], [305.245514, 18.0], [318.213989, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 104.0469 Da; putative annotation: N/A; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:1367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344702", "EXTRACTSCAN": "23163", "SCANS": "23163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0909-1790000000-1503e9df4a80f535d191"}, "peaks": [[57.0331, 114.0], [59.012501, 59.0], [85.028, 182.0], [97.028099, 82.0], [107.048897, 109.0], [109.028099, 32.0], [109.0644, 26.0], [115.038803, 74.0], [121.064598, 50.0], [123.0438, 53.0], [125.059502, 82.0], [127.038902, 76.0], [133.064499, 27.0], [135.043594, 69.0], [137.023193, 26.0], [137.059601, 140.0], [147.0802, 42.0], [149.059494, 69.0], [159.044006, 377.0], [160.052002, 132.0], [161.059906, 69.0], [162.031006, 51.0], [163.038696, 56.0], [163.075302, 27.0], [165.054703, 78.0], [165.091095, 318.0], [173.096497, 26.0], [175.075699, 68.0], [177.054901, 203.0], [177.090698, 28.0], [188.047394, 43.0], [189.055099, 29.0], [191.070496, 57.0], [193.086502, 99.0], [199.076202, 58.0], [201.091293, 42.0], [202.063202, 48.0], [203.070694, 138.0], [205.049896, 212.0], [206.057205, 50.0], [217.086395, 499.0], [219.065903, 117.0], [219.102203, 26.0], [221.080597, 43.0], [227.070999, 26.0], [230.057297, 36.0], [235.097305, 545.0], [242.985794, 42.0], [245.081604, 240.0], [263.092194, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 328.1772 Da; putative annotation: N/A; putative formula: C13H25N6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087006:20200127_SSA_BF_neg_1:scan:1647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344703", "EXTRACTSCAN": "23164", "SCANS": "23164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9623101000-feed6d4890dfc178c922"}, "peaks": [[50.732399, 205.0], [51.1772, 249.0], [51.313999, 237.0], [51.361599, 251.0], [59.334702, 241.0], [61.272202, 213.0], [61.580101, 239.0], [64.346703, 222.0], [65.1119, 236.0], [67.237297, 269.0], [72.601997, 236.0], [74.609703, 269.0], [78.284698, 258.0], [91.048203, 282.0], [116.389503, 255.0], [116.439903, 254.0], [133.532593, 279.0], [156.647293, 252.0], [158.963394, 278.0], [183.002304, 603.0], [183.787399, 280.0], [196.877396, 262.0], [204.021896, 247.0], [234.548203, 243.0], [239.576202, 250.0], [280.538696, 278.0], [325.183411, 999.0], [386.529205, 258.0], [424.888702, 302.0], [434.891205, 256.0], [525.580994, 303.0], [653.337891, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Methylnaphthalen-2-ol (delta mass: 61.0302 Da; putative annotation: N/A; putative formula: C5H3NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_2:scan:1703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344704", "EXTRACTSCAN": "23165", "SCANS": "23165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v00-0970000000-4720bf5eb120d1968cf5"}, "peaks": [[131.054306, 419.0], [157.064896, 298.0], [165.724304, 209.0], [175.074203, 999.0], [175.076294, 419.0], [175.0784, 340.0], [175.0784, 340.0], [176.078506, 319.0], [177.087799, 424.0], [177.094193, 403.0], [177.096298, 356.0], [177.096298, 455.0], [177.206299, 183.0], [177.540604, 57.0], [178.815399, 121.0], [179.393799, 267.0], [189.090195, 455.0], [190.101105, 476.0], [201.091599, 350.0], [203.065796, 555.0], [203.074905, 366.0], [203.074905, 644.0], [204.074707, 580.0], [204.456299, 68.0], [204.872299, 173.0], [217.080597, 550.0], [217.087601, 209.0], [217.087601, 314.0], [217.087601, 319.0], [218.097794, 481.0], [218.097794, 659.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-Ethyltryptamine (delta mass: 4.3759 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S094:scan:17350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344705", "EXTRACTSCAN": "23166", "SCANS": "23166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-fc2356d7b6f7f2c75cbf"}, "peaks": [[125.100899, 299.0], [185.1129, 182.0], [186.110001, 183.0], [187.131104, 999.0], [191.114899, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 185.2353 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_F11:scan:1931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344706", "EXTRACTSCAN": "23167", "SCANS": "23167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9200001000-4e6dfeb3905364d7c25a"}, "peaks": [[51.627701, 220.0], [57.1189, 183.0], [59.013302, 705.0], [60.330502, 194.0], [62.319099, 208.0], [71.013298, 508.0], [72.679802, 243.0], [86.833504, 229.0], [89.024101, 999.0], [101.024101, 356.0], [111.361801, 252.0], [168.869705, 339.0], [202.2435, 254.0], [314.678497, 322.0], [660.434875, 619.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 338.2408 Da; putative annotation: N/A; putative formula: C19H36N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_28:scan:8439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344707", "EXTRACTSCAN": "23168", "SCANS": "23168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900000-a3c3945671fe9a267408"}, "peaks": [[151.0401, 721.0], [215.103607, 494.0], [283.267792, 332.0], [391.242798, 366.0], [403.515198, 359.0], [404.006897, 259.0], [417.264587, 471.0], [419.249908, 362.0], [421.249786, 235.0], [447.233398, 189.0], [447.236694, 366.0], [448.95871, 451.0], [461.244904, 274.0], [461.275696, 814.0], [461.279114, 482.0], [461.282501, 374.0], [461.282501, 644.0], [461.285889, 382.0], [461.285889, 389.0], [461.289307, 999.0], [461.292694, 574.0], [461.678406, 289.0], [462.286285, 860.0], [462.289703, 471.0], [462.525391, 104.0], [462.966309, 154.0], [489.2836, 401.0], [489.45929, 166.0], [490.201294, 293.0], [490.278687, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 492.1428 Da; putative annotation: N/A; putative formula: C20H24N6O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_162_EF2-RtExud-NO3-Nfree-w5-12h_2__465:scan:3294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344708", "EXTRACTSCAN": "23169", "SCANS": "23169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6915101000-9f0b6cc90d118b99ca39"}, "peaks": [[51.9977, 32.0], [52.116299, 29.0], [52.488098, 35.0], [53.764198, 25.0], [54.4473, 26.0], [57.033298, 399.0], [59.012501, 443.0], [71.012604, 153.0], [73.028198, 80.0], [74.605904, 29.0], [80.803497, 29.0], [83.012497, 85.0], [89.0233, 71.0], [95.012901, 38.0], [97.064697, 38.0], [99.044197, 531.0], [100.413803, 36.0], [101.023499, 340.0], [113.023399, 166.0], [123.044197, 203.0], [125.0233, 469.0], [129.541, 32.0], [141.054596, 45.0], [143.033295, 129.0], [147.187897, 39.0], [155.033905, 79.0], [161.044098, 999.0], [167.033707, 44.0], [171.985901, 35.0], [177.395798, 36.0], [203.054794, 64.0], [225.382004, 35.0], [233.064499, 70.0], [263.075012, 403.0], [305.085114, 230.0], [323.095215, 895.0], [365.105408, 516.0], [405.13559, 76.0], [435.008301, 40.0], [467.136597, 302.0], [509.146698, 42.0], [551.15387, 58.0], [577.638794, 43.0], [611.176514, 492.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Asp (delta mass: 72.0222 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:2078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344709", "EXTRACTSCAN": "23170", "SCANS": "23170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1690000000-5d61cc66cada58088e7d"}, "peaks": [[81.038498, 30.0], [88.043602, 187.0], [89.026398, 156.0], [99.059799, 132.0], [101.074501, 167.0], [129.103607, 565.0], [130.087097, 113.0], [154.085602, 165.0], [156.084, 166.0], [157.080093, 291.0], [158.0616, 83.0], [165.111099, 128.0], [166.086395, 43.0], [183.115997, 737.0], [201.123505, 893.0], [202.108307, 565.0], [209.060196, 192.0], [227.102295, 999.0], [273.007904, 164.0], [273.145508, 356.0], [287.124908, 168.0], [317.1315, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Chlorophenyl)-2-(2,3-dihydroxy-3H-indol-3-yl)ethanone (delta mass: 12.0363 Da; putative annotation: N/A; putative formula: C2H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE60:scan:4559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344710", "EXTRACTSCAN": "23171", "SCANS": "23171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0950000000-b05704b4ee938a9f90b4"}, "peaks": [[111.000603, 57.0], [144.045303, 10.0], [157.053207, 55.0], [158.060898, 999.0], [183.011902, 31.0], [184.015503, 25.0], [218.061005, 11.0], [253.029907, 93.0], [254.037704, 116.0], [255.045502, 38.0], [268.053406, 26.0], [269.061096, 24.0], [280.016693, 11.0], [281.024811, 52.0], [282.032593, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 102.0324 Da; putative annotation: N/A; putative formula: C5H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098432_n:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344711", "EXTRACTSCAN": "23172", "SCANS": "23172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-6940000000-f6572eb7214a105cbd6a"}, "peaks": [[57.974098, 47.0], [59.012402, 162.0], [61.986698, 32.0], [71.012398, 163.0], [72.991699, 53.0], [73.028099, 23.0], [75.007103, 94.0], [78.957497, 208.0], [85.028, 195.0], [87.007301, 207.0], [89.022797, 125.0], [92.926598, 169.0], [96.958504, 113.0], [96.968201, 37.0], [98.954201, 76.0], [99.007301, 53.0], [101.022903, 60.0], [103.001999, 35.0], [110.999802, 23.0], [111.007301, 45.0], [113.023102, 331.0], [115.002403, 42.0], [117.017998, 49.0], [126.903801, 137.0], [129.018204, 190.0], [131.033493, 63.0], [135.029999, 791.0], [147.028702, 422.0], [149.044998, 34.0], [154.914505, 28.0], [161.099304, 26.0], [165.004395, 31.0], [167.020096, 90.0], [169.024307, 25.0], [178.035294, 24.0], [198.902802, 49.0], [198.9189, 58.0], [206.956894, 26.0], [207.050293, 45.0], [208.850601, 64.0], [212.941406, 35.0], [227.322403, 24.0], [230.851898, 22.0], [248.818604, 24.0], [249.061203, 54.0], [267.07309, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 648.2041 Da; putative annotation: N/A; putative formula: C31H36O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_12:scan:1437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344712", "EXTRACTSCAN": "23173", "SCANS": "23173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1200158189-cfada6d8d7fb65c57310"}, "peaks": [[161.043503, 999.0], [341.427399, 325.0], [425.129395, 579.0], [503.157013, 462.0], [503.160492, 446.0], [503.171204, 501.0], [545.168396, 745.0], [607.206116, 589.0], [665.189819, 521.0], [665.202087, 595.0], [665.210327, 270.0], [665.218506, 286.0], [666.206421, 364.0], [666.21051, 498.0], [666.2146, 355.0], [707.215881, 358.0], [767.244019, 374.0], [826.763611, 166.0], [827.257019, 225.0], [827.266174, 641.0], [827.270691, 651.0], [827.289001, 791.0], [827.330078, 358.0], [827.672913, 114.0], [828.235229, 264.0], [828.262695, 351.0], [828.303772, 98.0], [869.275085, 143.0], [911.292908, 358.0], [911.292908, 400.0], [929.289978, 618.0], [988.95813, 52.0], [989.287781, 68.0], [989.3078, 189.0], [989.312805, 312.0], [989.312805, 797.0], [989.332825, 595.0], [989.347778, 166.0], [990.3125, 257.0], [1030.628052, 254.0], [1036.292236, 114.0], [1074.344482, 234.0], [1075.042358, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 446.2304 Da; putative annotation: N/A; putative formula: C25H34O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run995:scan:2154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344713", "EXTRACTSCAN": "23174", "SCANS": "23174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-488c9fe2d7a3d1886781"}, "peaks": [[85.029503, 43.0], [87.008797, 32.0], [87.045197, 17.0], [89.024399, 83.0], [101.024498, 298.0], [103.040199, 101.0], [115.040199, 78.0], [119.035103, 58.0], [125.024597, 14.0], [127.040199, 11.0], [131.035095, 81.0], [143.035095, 78.0], [145.050797, 64.0], [163.061203, 999.0], [202.078796, 67.0], [205.071793, 151.0], [235.082199, 17.0], [265.092896, 142.0], [307.103394, 16.0], [325.114014, 50.0], [627.301819, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Centrolobol (delta mass: 62.0007 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:36_EPA_acid_H2O2:scan:1689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344714", "EXTRACTSCAN": "23175", "SCANS": "23175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0075-1901000000-538ddaeeecede7649104"}, "peaks": [[52.533401, 151.0], [59.013699, 365.0], [69.0345, 278.0], [75.386497, 161.0], [81.034401, 211.0], [93.0345, 260.0], [95.050003, 478.0], [106.042099, 289.0], [108.021698, 262.0], [109.065598, 362.0], [119.050201, 205.0], [121.065598, 999.0], [122.037003, 263.0], [123.081802, 214.0], [129.055496, 305.0], [133.065506, 161.0], [135.045105, 229.0], [135.081406, 348.0], [137.060699, 695.0], [139.039597, 161.0], [139.076294, 773.0], [145.065308, 191.0], [147.081497, 433.0], [149.060699, 381.0], [149.097198, 189.0], [151.076599, 264.0], [152.7202, 169.0], [156.105698, 171.0], [159.081299, 236.0], [160.053207, 260.0], [161.060806, 231.0], [161.097504, 246.0], [163.076508, 236.0], [165.091995, 215.0], [168.171997, 201.0], [173.477997, 204.0], [175.076797, 306.0], [175.112595, 204.0], [177.091995, 464.0], [183.066193, 613.0], [187.1129, 197.0], [189.092102, 268.0], [191.107697, 343.0], [259.725586, 204.0], [281.155212, 374.0], [299.165314, 591.0], [331.781006, 164.0], [343.155304, 897.0], [348.592194, 172.0], [361.166687, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 778.4125 Da; putative annotation: N/A; putative formula: C38H54N10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.448000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-4-449-3a-S_IR02__101:scan:5019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344715", "EXTRACTSCAN": "23176", "SCANS": "23176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1400000009-c459459a2083ca29aef9"}, "peaks": [[71.012398, 56.0], [72.9916, 118.0], [103.002502, 40.0], [113.022903, 92.0], [115.565804, 30.0], [124.598602, 29.0], [125.748802, 30.0], [174.665802, 33.0], [193.034302, 250.0], [208.318893, 33.0], [291.743591, 36.0], [971.452087, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 126.029 Da; putative annotation: N/A; putative formula: C2H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D12_564:scan:1555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344716", "EXTRACTSCAN": "23177", "SCANS": "23177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-8910000000-5d77b71157d8ad8768da"}, "peaks": [[52.7043, 69.0], [55.0182, 97.0], [55.713001, 71.0], [56.742599, 65.0], [59.013302, 520.0], [71.013397, 341.0], [72.992798, 86.0], [73.028999, 398.0], [81.320999, 70.0], [83.013496, 149.0], [85.029404, 111.0], [87.008301, 115.0], [89.024002, 128.0], [93.817001, 88.0], [97.029198, 97.0], [101.024399, 999.0], [108.858002, 75.0], [113.532303, 78.0], [115.0401, 108.0], [119.034897, 119.0], [125.024498, 215.0], [131.035095, 148.0], [135.719696, 86.0], [139.950104, 77.0], [143.035507, 188.0], [161.0457, 198.0], [163.061005, 177.0], [189.292892, 78.0], [205.071304, 171.0], [221.067093, 93.0], [228.467697, 86.0], [247.082199, 177.0], [323.101288, 98.0], [368.421692, 98.0], [387.072998, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 276.2086 Da; putative annotation: Massbank:IA000511 13-HOTrE; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:12371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344717", "EXTRACTSCAN": "23178", "SCANS": "23178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9872000000-2caae39138fdcb3cef6f"}, "peaks": [[55.734798, 54.0], [56.002602, 54.0], [59.013, 218.0], [59.9342, 57.0], [60.434299, 54.0], [61.902401, 60.0], [68.784103, 61.0], [68.857101, 54.0], [69.458801, 58.0], [69.514999, 56.0], [70.239304, 52.0], [70.358597, 66.0], [71.0131, 308.0], [73.028702, 124.0], [77.1353, 58.0], [79.956596, 55.0], [89.023903, 180.0], [89.544899, 70.0], [90.165703, 59.0], [91.912903, 91.0], [101.024101, 441.0], [112.985497, 202.0], [113.0243, 158.0], [130.832993, 61.0], [139.6716, 70.0], [152.788101, 72.0], [159.266693, 80.0], [162.425003, 66.0], [174.9561, 298.0], [183.267395, 79.0], [184.246506, 68.0], [195.138504, 81.0], [225.363602, 73.0], [235.170807, 71.0], [253.754593, 73.0], [254.013397, 75.0], [293.212189, 999.0], [294.216187, 210.0], [335.224915, 70.0], [368.9422, 99.0], [389.990997, 76.0], [395.729187, 74.0], [396.320709, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 486.1509 Da; putative annotation: Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_37:scan:1407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344718", "EXTRACTSCAN": "23179", "SCANS": "23179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mn-0003295641-eca46fb2c6804470abe6"}, "peaks": [[341.104492, 479.0], [341.107391, 561.0], [341.107391, 616.0], [344.714386, 144.0], [383.120789, 431.0], [425.119507, 609.0], [425.126007, 523.0], [443.143585, 999.0], [503.164001, 575.0], [504.158813, 493.0], [504.165894, 445.0], [504.169495, 465.0], [545.164612, 931.0], [545.168274, 633.0], [545.17572, 517.0], [546.174011, 592.0], [546.177795, 434.0], [546.486023, 212.0], [575.176697, 852.0], [587.180298, 465.0], [605.183594, 411.0], [606.27063, 212.0], [665.201904, 725.0], [665.210083, 445.0], [665.210083, 818.0], [665.214172, 393.0], [665.214172, 493.0], [665.218323, 373.0], [667.740784, 154.0], [707.215698, 445.0], [707.21991, 407.0], [707.21991, 441.0], [707.224182, 229.0], [707.224182, 452.0], [708.208984, 510.0], [708.22168, 630.0], [708.234314, 493.0], [749.228271, 592.0], [770.243713, 311.0], [827.243103, 376.0], [827.252197, 188.0], [827.261414, 486.0], [828.701477, 376.0], [869.246704, 500.0], [869.260803, 96.0], [870.263489, 486.0], [870.277588, 421.0], [870.882324, 212.0], [911.259094, 575.0], [911.273499, 458.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 96.0201 Da; putative annotation: 3-Oxocyclobutanecarboxylic acid; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_06:scan:3671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344719", "EXTRACTSCAN": "23180", "SCANS": "23180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2900000000-aee90ff91d0eeb217921"}, "peaks": [[55.017399, 28.0], [57.033001, 197.0], [59.012299, 14.0], [71.012299, 40.0], [73.028297, 13.0], [85.027901, 189.0], [87.007202, 41.0], [96.9916, 17.0], [99.007301, 54.0], [99.043602, 14.0], [101.022797, 17.0], [109.028297, 18.0], [111.007103, 74.0], [113.022797, 632.0], [113.031998, 12.0], [125.023102, 15.0], [129.018005, 51.0], [141.017395, 58.0], [143.033707, 15.0], [153.017502, 157.0], [171.028305, 999.0], [183.0289, 35.0], [201.039001, 17.0], [202.311295, 14.0], [222.8414, 33.0], [224.839401, 11.0], [261.061096, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 162.0552 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:6217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344720", "EXTRACTSCAN": "23181", "SCANS": "23181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3912000000-6cd2dbb33b96e487a359"}, "peaks": [[59.0131, 159.0], [61.986198, 136.0], [71.008202, 136.0], [73.032097, 159.0], [78.955704, 136.0], [83.008698, 136.0], [85.031197, 136.0], [87.013702, 136.0], [88.984596, 318.0], [90.468903, 136.0], [95.010597, 136.0], [97.029404, 159.0], [101.0205, 477.0], [103.223198, 136.0], [107.034401, 136.0], [113.023399, 999.0], [119.026604, 136.0], [125.023201, 159.0], [127.034798, 136.0], [142.0439, 136.0], [142.595505, 136.0], [143.030502, 318.0], [161.042694, 795.0], [161.706802, 136.0], [179.052994, 636.0], [183.195099, 136.0], [190.972107, 136.0], [216.927902, 136.0], [242.992294, 136.0], [259.019196, 318.0], [263.08371, 136.0], [300.042603, 136.0], [322.942413, 136.0], [324.069794, 136.0], [324.915314, 136.0], [341.106995, 159.0], [357.113312, 136.0], [365.071411, 159.0], [383.116302, 159.0], [407.07019, 136.0], [425.126801, 136.0], [459.208496, 136.0], [503.179993, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole-3-butyric acid CollisionEnergy:205060 (delta mass: 29.8561 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.943000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A5M_Neg_MS2_rep2:scan:5899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344721", "EXTRACTSCAN": "23182", "SCANS": "23182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0590000000-78be9be13209f95999c5"}, "peaks": [[61.126099, 11.0], [61.988499, 31.0], [66.603203, 14.0], [67.694603, 12.0], [69.358101, 12.0], [79.595001, 11.0], [85.946602, 13.0], [86.140198, 11.0], [92.592796, 11.0], [112.994301, 13.0], [116.305901, 12.0], [129.936295, 49.0], [141.936203, 60.0], [142.944199, 25.0], [143.951706, 45.0], [146.965805, 58.0], [147.947296, 17.0], [157.931595, 28.0], [175.942505, 178.0], [186.934601, 61.0], [187.942093, 174.0], [202.078796, 999.0], [203.082397, 127.0], [224.873795, 14.0], [229.510406, 15.0], [231.988495, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 703.3939 Da; putative annotation: N/A; putative formula: C39H61NO6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "864.439000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344722", "EXTRACTSCAN": "23183", "SCANS": "23183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8900131780-aacd0f7417577a4c226c"}, "peaks": [[65.117699, 27.0], [66.486298, 31.0], [71.012398, 221.0], [72.991699, 34.0], [73.028099, 96.0], [78.825798, 30.0], [85.028198, 351.0], [86.193901, 34.0], [87.007103, 73.0], [89.023003, 44.0], [99.007401, 31.0], [101.023102, 233.0], [103.038696, 70.0], [113.022903, 88.0], [124.015404, 134.0], [125.023201, 74.0], [127.038597, 34.0], [143.034302, 75.0], [145.049194, 41.0], [161.044495, 203.0], [163.060196, 55.0], [408.29129, 85.0], [426.303101, 41.0], [516.313721, 43.0], [552.334229, 66.0], [570.344116, 212.0], [588.066895, 35.0], [612.355591, 40.0], [682.845581, 34.0], [698.389526, 122.0], [716.398376, 218.0], [726.680298, 37.0], [758.412781, 535.0], [776.42157, 102.0], [818.434204, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 324.1003 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC04:scan:1460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344723", "EXTRACTSCAN": "23184", "SCANS": "23184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r2-0206190500-dce1cf5200b497428733"}, "peaks": [[161.045502, 999.0], [323.031311, 708.0], [341.107513, 734.0], [341.585999, 350.0], [383.117798, 309.0], [383.385315, 63.0], [385.784393, 239.0], [415.552887, 227.0], [426.129211, 250.0], [503.153412, 637.0], [504.515686, 321.0], [545.157288, 731.0], [545.17218, 503.0], [545.728699, 216.0], [546.185425, 634.0], [587.176575, 429.0], [705.632385, 63.0], [707.224426, 272.0], [708.205017, 436.0], [708.221924, 787.0], [718.120483, 615.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 161.0689 Da; putative annotation: N/A; putative formula: C6H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344724", "EXTRACTSCAN": "23185", "SCANS": "23185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-3951010000-df02cbd7040d14b44dbd"}, "peaks": [[59.013, 220.0], [71.012901, 220.0], [73.028503, 98.0], [85.028397, 97.0], [87.007698, 317.0], [88.039497, 303.0], [89.023499, 434.0], [100.039497, 136.0], [101.023499, 480.0], [101.709396, 91.0], [105.018402, 227.0], [112.039101, 331.0], [113.023499, 157.0], [119.033997, 204.0], [124.039497, 106.0], [128.034302, 561.0], [128.580093, 67.0], [130.050598, 140.0], [131.034103, 90.0], [142.050095, 472.0], [154.050293, 226.0], [159.029099, 87.0], [160.060806, 518.0], [161.045303, 166.0], [172.061203, 313.0], [179.054596, 130.0], [184.061096, 376.0], [190.071396, 182.0], [200.056198, 511.0], [202.072205, 258.0], [214.071793, 360.0], [221.066605, 133.0], [226.072495, 134.0], [232.082199, 184.0], [244.083694, 106.0], [251.076706, 334.0], [262.094696, 127.0], [279.046906, 563.0], [290.0896, 267.0], [301.029388, 237.0], [319.038086, 81.0], [333.055206, 80.0], [339.992798, 125.0], [340.126007, 398.0], [351.06839, 125.0], [413.879913, 73.0], [415.372894, 75.0], [430.061005, 94.0], [474.742188, 71.0], [502.150696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-carboxylic acid, 1-pentyl- (delta mass: 134.0587 Da; putative annotation: N/A; putative formula: C6H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:13_b3t1_Pbt:scan:2882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344725", "EXTRACTSCAN": "23186", "SCANS": "23186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0910000000-b4bf76645906199a3b98"}, "peaks": [[54.2314, 72.0], [54.234901, 66.0], [69.6315, 79.0], [83.801003, 70.0], [116.070702, 934.0], [130.086395, 999.0], [133.049896, 213.0], [147.065598, 268.0], [149.915497, 74.0], [184.132904, 154.0], [234.1129, 305.0], [248.128998, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 326.152 Da; putative annotation: N/A; putative formula: C20H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344726", "EXTRACTSCAN": "23187", "SCANS": "23187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9710000000-d97240e96dfd48e7a2f3"}, "peaks": [[57.033501, 240.0], [59.012798, 594.0], [67.017799, 165.0], [71.012901, 168.0], [72.991997, 677.0], [73.028503, 999.0], [75.007599, 311.0], [81.033203, 225.0], [83.012802, 264.0], [83.049301, 177.0], [85.028397, 264.0], [87.007797, 345.0], [87.043999, 235.0], [93.033401, 164.0], [95.049202, 195.0], [97.028702, 494.0], [99.007698, 314.0], [99.044098, 326.0], [101.023399, 252.0], [107.049599, 166.0], [109.028297, 232.0], [109.065102, 182.0], [111.007797, 179.0], [111.044197, 296.0], [113.023697, 265.0], [113.059502, 191.0], [116.927902, 227.0], [121.064903, 277.0], [123.044701, 302.0], [125.059799, 192.0], [135.044205, 166.0], [137.060196, 299.0], [139.039703, 168.0], [139.076294, 168.0], [149.060394, 228.0], [153.055099, 170.0], [161.059998, 252.0], [163.076004, 211.0], [177.091705, 164.0], [179.071106, 208.0], [189.091904, 169.0], [199.076096, 179.0], [225.935501, 234.0], [229.085693, 175.0], [257.118011, 180.0], [281.154602, 170.0], [325.143585, 278.0], [369.173889, 208.0], [445.146393, 271.0], [489.17099, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 323.1214 Da; putative annotation: N/A; putative formula: C12H21NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50RZM_BESC-448-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run670:scan:4905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344727", "EXTRACTSCAN": "23188", "SCANS": "23188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9830400000-4f79b78109c3c88e8397"}, "peaks": [[59.013199, 182.0], [68.765503, 152.0], [71.009903, 173.0], [71.013199, 999.0], [73.0289, 449.0], [74.0243, 631.0], [78.022598, 182.0], [80.777802, 168.0], [85.028999, 236.0], [86.024498, 408.0], [96.4058, 161.0], [101.0243, 546.0], [104.0354, 491.0], [123.808403, 218.0], [126.109497, 171.0], [129.065506, 174.0], [131.473907, 154.0], [133.016098, 206.0], [161.045303, 888.0], [162.739105, 174.0], [189.189606, 198.0], [196.540894, 205.0], [236.077698, 811.0], [248.078903, 211.0], [266.090088, 281.0], [292.346313, 223.0], [306.781097, 184.0], [412.146393, 583.0], [419.904602, 197.0], [442.156006, 978.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DOPAMINE (delta mass: 76.0521 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:2726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344728", "EXTRACTSCAN": "23189", "SCANS": "23189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1920000000-bc4e488807982291ce34"}, "peaks": [[71.012299, 22.0], [73.028, 71.0], [81.0205, 285.0], [82.028297, 147.0], [82.064796, 15.0], [83.012497, 11.0], [88.038902, 37.0], [94.028297, 12.0], [94.064697, 11.0], [95.048698, 10.0], [96.007599, 55.0], [96.044197, 21.0], [97.064499, 21.0], [108.0439, 26.0], [108.080399, 64.0], [109.015503, 556.0], [110.023003, 18.0], [112.038902, 17.0], [113.059402, 21.0], [114.017998, 28.0], [116.049004, 32.0], [124.075401, 204.0], [124.084503, 11.0], [130.085999, 50.0], [132.0289, 31.0], [134.096497, 11.0], [138.091202, 17.0], [139.026199, 43.0], [140.070496, 37.0], [140.106201, 30.0], [142.086304, 19.0], [148.038803, 17.0], [150.091202, 45.0], [152.070496, 999.0], [152.106796, 360.0], [156.101593, 22.0], [166.086105, 121.0], [168.065506, 16.0], [168.102203, 53.0], [170.0811, 57.0], [184.039993, 38.0], [184.060196, 24.0], [184.097397, 35.0], [184.133606, 18.0], [196.097107, 325.0], [210.076508, 168.0], [228.029404, 19.0], [228.051804, 20.0], [228.0896, 76.0], [228.123703, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 482.4816 Da; putative annotation: N/A; putative formula: C30H62N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.504000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2al_neg:scan:9487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344729", "EXTRACTSCAN": "23190", "SCANS": "23190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9340021000-f7a379bfdf6873109363"}, "peaks": [[65.735298, 207.0], [67.358597, 203.0], [68.456398, 255.0], [78.958099, 999.0], [79.335999, 236.0], [92.2173, 470.0], [96.968903, 239.0], [128.996506, 289.0], [130.000504, 268.0], [135.538696, 279.0], [142.497604, 269.0], [214.686203, 286.0], [241.010605, 475.0], [263.909607, 260.0], [274.232788, 303.0], [502.69989, 285.0], [579.449219, 436.0], [621.467712, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 484.4955 Da; putative annotation: N/A; putative formula: C26H60N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.518000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2fa_neg:scan:9727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344730", "EXTRACTSCAN": "23191", "SCANS": "23191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9421011000-693fccdc7fb14b53b24c"}, "peaks": [[67.211304, 118.0], [70.145798, 112.0], [78.958, 636.0], [90.930702, 120.0], [92.220596, 999.0], [96.968498, 166.0], [109.997002, 144.0], [118.906197, 122.0], [123.117104, 133.0], [133.299896, 149.0], [133.442703, 139.0], [174.070801, 168.0], [179.315796, 151.0], [203.428101, 146.0], [241.011093, 217.0], [242.250305, 174.0], [309.733887, 146.0], [324.427307, 148.0], [434.767609, 156.0], [581.46759, 297.0], [623.481018, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 720.3412 Da; putative annotation: N/A; putative formula: C43H48N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:3020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344731", "EXTRACTSCAN": "23192", "SCANS": "23192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qm-9700000330-9534a7f149dda6bd69f8"}, "peaks": [[55.017601, 120.0], [57.033199, 84.0], [59.012501, 173.0], [69.800003, 60.0], [71.012497, 460.0], [73.028099, 186.0], [79.0177, 323.0], [83.012398, 383.0], [85.028198, 460.0], [89.023102, 755.0], [95.012604, 223.0], [97.028198, 255.0], [97.934303, 87.0], [99.007599, 968.0], [101.023201, 341.0], [109.028, 81.0], [113.023201, 996.0], [114.031197, 151.0], [115.039001, 128.0], [116.927002, 240.0], [124.015503, 147.0], [125.023499, 354.0], [139.039093, 143.0], [142.026093, 102.0], [143.033997, 284.0], [157.0495, 298.0], [161.045105, 80.0], [175.060501, 245.0], [201.076706, 101.0], [219.086502, 147.0], [312.283386, 60.0], [319.140411, 62.0], [509.221008, 71.0], [539.236816, 60.0], [553.25, 139.0], [613.268127, 169.0], [627.286011, 55.0], [685.289917, 63.0], [687.30072, 69.0], [699.304016, 79.0], [701.32428, 218.0], [729.317627, 191.0], [743.335022, 756.0], [757.348389, 490.0], [761.338318, 67.0], [785.340088, 87.0], [803.360779, 309.0], [835.379883, 295.0], [881.223389, 73.0], [881.384827, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 118.0425 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ172_neg_1:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344732", "EXTRACTSCAN": "23193", "SCANS": "23193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9530100000-b33870b1c00f39255ff7"}, "peaks": [[57.033501, 272.0], [59.012901, 522.0], [65.442398, 241.0], [71.012802, 499.0], [72.992104, 754.0], [73.028503, 343.0], [75.008003, 296.0], [79.439697, 235.0], [83.049004, 346.0], [85.028603, 334.0], [87.007698, 802.0], [96.959099, 672.0], [97.028099, 279.0], [97.064796, 264.0], [99.007698, 289.0], [99.0439, 342.0], [101.023804, 274.0], [109.065102, 346.0], [111.044296, 297.0], [113.024002, 419.0], [115.039001, 314.0], [116.927597, 573.0], [123.044296, 252.0], [123.080498, 260.0], [125.023399, 400.0], [135.044098, 250.0], [139.038193, 281.0], [162.837708, 267.0], [205.085495, 267.0], [218.478394, 240.0], [219.495499, 754.0], [219.521301, 742.0], [229.124802, 268.0], [235.097107, 267.0], [275.128113, 330.0], [303.151886, 354.0], [487.106689, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 192.1146 Da; putative annotation: N/A; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344733", "EXTRACTSCAN": "23194", "SCANS": "23194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4930080000-9d523681034502ebf69e"}, "peaks": [[59.012699, 139.0], [71.012703, 75.0], [71.049004, 10.0], [73.028397, 100.0], [83.012497, 23.0], [85.028297, 29.0], [87.007599, 12.0], [89.0233, 73.0], [97.028503, 48.0], [101.0233, 424.0], [103.038902, 34.0], [111.007599, 11.0], [113.0233, 84.0], [115.039001, 184.0], [119.033798, 27.0], [122.845802, 11.0], [125.022903, 12.0], [131.033905, 38.0], [141.018402, 17.0], [143.034103, 89.0], [145.049805, 14.0], [147.117004, 58.0], [161.0448, 57.0], [163.060196, 41.0], [165.127502, 14.0], [205.070999, 96.0], [209.117493, 245.0], [211.133102, 26.0], [212.5755, 10.0], [219.199203, 12.0], [227.128403, 23.0], [247.081497, 28.0], [303.503113, 14.0], [371.170593, 28.0], [389.182098, 33.0], [517.227905, 18.0], [535.238892, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 101.9404 Da; putative annotation: N/A; putative formula: C2H-2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:8257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344734", "EXTRACTSCAN": "23195", "SCANS": "23195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0980000000-c53d44b38762e967f5b8"}, "peaks": [[53.769699, 18.0], [59.167801, 14.0], [69.780403, 81.0], [87.925102, 34.0], [99.925499, 20.0], [102.9487, 24.0], [103.920403, 81.0], [104.927902, 20.0], [125.097099, 71.0], [130.042801, 22.0], [130.888702, 45.0], [133.029297, 35.0], [157.029297, 116.0], [159.044998, 999.0], [159.861404, 15.0], [160.048492, 101.0], [161.024796, 81.0], [161.060699, 65.0], [162.027802, 27.0], [164.964401, 15.0], [168.174393, 16.0], [173.023804, 47.0], [174.879105, 41.0], [175.040207, 97.0], [176.043503, 19.0], [187.097595, 54.0], [188.965195, 20.0], [189.019501, 26.0], [203.035797, 32.0], [204.959106, 98.0], [205.051605, 25.0], [212.964294, 118.0], [212.983093, 23.0], [214.979904, 316.0], [215.984207, 37.0], [216.996002, 151.0], [218.975403, 45.0], [228.958298, 72.0], [230.974899, 290.0], [231.067307, 19.0], [231.978607, 42.0], [236.878601, 25.0], [242.970505, 29.0], [248.986694, 48.0], [255.295502, 17.0], [258.970306, 66.0], [259.061401, 35.0], [260.985107, 325.0], [261.037109, 21.0], [261.076294, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 147.0534 Da; putative annotation: N/A; putative formula: C5H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D105_NEG:scan:1726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344735", "EXTRACTSCAN": "23196", "SCANS": "23196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lyc-2910000000-5a575c8f75c1d57c4515"}, "peaks": [[71.013298, 145.0], [73.0289, 29.0], [74.024101, 49.0], [75.008102, 57.0], [84.044899, 42.0], [85.028999, 493.0], [87.008202, 66.0], [89.023804, 85.0], [91.054703, 51.0], [94.029198, 64.0], [95.013298, 175.0], [98.024101, 50.0], [99.008202, 165.0], [101.023804, 63.0], [103.002998, 30.0], [104.034599, 24.0], [105.018799, 191.0], [107.037102, 165.0], [113.023804, 825.0], [115.0028, 39.0], [116.034599, 60.0], [116.049896, 23.0], [117.018501, 60.0], [117.070099, 71.0], [118.065498, 305.0], [119.0495, 78.0], [129.018494, 33.0], [141.070099, 58.0], [144.0811, 717.0], [146.045105, 471.0], [146.909698, 21.0], [147.044296, 42.0], [148.766495, 24.0], [148.775497, 31.0], [148.784393, 33.0], [148.801697, 23.0], [149.059998, 151.0], [150.055206, 999.0], [156.080994, 29.0], [157.013199, 31.0], [158.096695, 71.0], [164.070694, 79.0], [168.081207, 95.0], [174.091599, 105.0], [175.024094, 116.0], [186.091507, 851.0], [206.081299, 873.0], [228.101807, 31.0], [282.133514, 193.0], [326.088013, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 82.0058 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344736", "EXTRACTSCAN": "23197", "SCANS": "23197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9300000000-62c222405b3a9a251aa7"}, "peaks": [[52.8041, 16.0], [53.949299, 19.0], [55.017502, 27.0], [55.8811, 17.0], [57.033298, 134.0], [59.012501, 838.0], [59.9189, 16.0], [61.715401, 18.0], [62.972099, 20.0], [66.887398, 20.0], [67.805397, 20.0], [68.0317, 19.0], [68.996803, 33.0], [69.033096, 38.0], [71.012398, 559.0], [72.991699, 226.0], [73.028, 236.0], [75.007301, 188.0], [76.681297, 22.0], [83.012604, 34.0], [85.028, 999.0], [87.007301, 319.0], [87.043701, 160.0], [89.023102, 210.0], [95.012398, 158.0], [97.028099, 78.0], [99.007301, 285.0], [100.126404, 19.0], [101.023003, 210.0], [103.002197, 101.0], [111.007004, 42.0], [113.023003, 696.0], [115.002701, 82.0], [115.038597, 96.0], [117.018204, 124.0], [125.0233, 98.0], [129.017899, 55.0], [131.690399, 21.0], [133.013, 24.0], [143.033707, 199.0], [175.0242, 65.0], [193.035095, 24.0], [217.419998, 21.0], [289.056793, 42.0], [319.066589, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 320.0773 Da; putative annotation: N/A; putative formula: C22H12N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:11954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344737", "EXTRACTSCAN": "23198", "SCANS": "23198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lxx-9831000000-41248d3d2e931f3f3957"}, "peaks": [[54.2784, 142.0], [59.013302, 683.0], [61.639702, 146.0], [66.917297, 176.0], [71.013397, 436.0], [71.3937, 160.0], [72.393097, 158.0], [73.564301, 163.0], [75.113098, 180.0], [75.308701, 162.0], [79.207901, 169.0], [79.595901, 178.0], [85.029404, 195.0], [87.008499, 202.0], [87.408203, 160.0], [88.7145, 172.0], [89.024101, 644.0], [91.913101, 312.0], [101.0243, 608.0], [102.012901, 207.0], [107.494598, 169.0], [112.985802, 480.0], [113.024597, 405.0], [114.376503, 188.0], [126.156303, 181.0], [126.585403, 209.0], [144.380798, 185.0], [158.847397, 230.0], [158.873398, 184.0], [165.128006, 186.0], [172.866302, 187.0], [182.687393, 177.0], [184.071198, 192.0], [187.096695, 220.0], [236.238403, 198.0], [253.501404, 191.0], [262.386902, 209.0], [291.196686, 999.0], [327.786713, 246.0], [341.109802, 233.0], [343.890198, 207.0], [350.917297, 266.0], [420.255096, 205.0], [549.732483, 188.0], [561.849487, 239.0], [612.644592, 255.0], [632.737671, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 54.0145 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344738", "EXTRACTSCAN": "23199", "SCANS": "23199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-9620000000-ec044e884fe4fd2b8ec1"}, "peaks": [[57.0345, 56.0], [59.013802, 999.0], [69.034599, 57.0], [71.014, 134.0], [72.993301, 106.0], [73.029602, 117.0], [75.008797, 86.0], [78.959297, 103.0], [79.957497, 417.0], [80.965302, 277.0], [83.013901, 49.0], [84.021698, 84.0], [85.029701, 153.0], [87.008904, 289.0], [89.024597, 64.0], [96.960297, 93.0], [97.029602, 99.0], [99.008904, 73.0], [99.045403, 77.0], [101.024696, 58.0], [107.050301, 56.0], [111.008904, 63.0], [111.045303, 52.0], [112.040604, 56.0], [113.024597, 141.0], [115.040199, 62.0], [121.0298, 49.0], [122.061401, 54.0], [123.045601, 58.0], [124.040497, 58.0], [125.024696, 55.0], [126.905296, 98.0], [129.019699, 49.0], [149.024506, 109.0], [149.0616, 168.0], [149.072296, 294.0], [149.108704, 56.0], [150.056396, 80.0], [150.093002, 69.0], [191.092896, 374.0], [193.0513, 107.0], [193.062302, 139.0], [193.098404, 193.0], [236.905807, 77.0], [237.008102, 162.0], [237.041504, 125.0], [237.076996, 57.0], [237.088699, 283.0], [237.098602, 53.0], [237.124207, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole-3-butyric acid CollisionEnergy:205060 (delta mass: 7.7464 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.834000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_PPLBlank_Neg_MS2_rep1:scan:3601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344739", "EXTRACTSCAN": "23200", "SCANS": "23200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0590000000-c5417facb27ff8ef07c3"}, "peaks": [[50.088402, 11.0], [50.217701, 14.0], [51.806198, 12.0], [61.9884, 27.0], [63.140202, 10.0], [72.047096, 12.0], [103.475403, 13.0], [119.931702, 28.0], [127.8703, 276.0], [129.867401, 134.0], [133.814194, 11.0], [158.879395, 12.0], [164.836197, 76.0], [165.843994, 170.0], [202.078796, 999.0], [203.082108, 145.0], [205.927597, 13.0], [209.834198, 35.0], [209.949493, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 98.0372 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096895_n:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344740", "EXTRACTSCAN": "23201", "SCANS": "23201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006y-9730000000-de1a64b0eeb7bf5174fc"}, "peaks": [[57.756699, 75.0], [59.012299, 236.0], [62.6404, 65.0], [68.498001, 72.0], [71.012398, 246.0], [72.991699, 375.0], [73.028, 159.0], [75.007103, 88.0], [79.349297, 75.0], [85.028099, 209.0], [87.007202, 164.0], [89.893204, 82.0], [96.958702, 999.0], [97.028, 201.0], [99.007202, 193.0], [99.043999, 129.0], [101.023102, 393.0], [106.082603, 83.0], [109.028, 258.0], [111.007202, 142.0], [111.044098, 89.0], [113.022697, 113.0], [115.002403, 194.0], [115.038902, 90.0], [123.007797, 189.0], [123.0438, 108.0], [124.987, 128.0], [127.0028, 163.0], [127.039101, 173.0], [137.0233, 114.0], [141.018494, 166.0], [153.016998, 111.0], [159.029205, 137.0], [171.029205, 222.0], [230.3069, 84.0], [232.885101, 100.0], [261.008789, 93.0], [291.048492, 848.0], [291.108704, 203.0], [291.145508, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinoline-2,7-diol (delta mass: 3.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S022:scan:14173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344741", "EXTRACTSCAN": "23202", "SCANS": "23202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-50a19468b54810c913c3"}, "peaks": [[107.049797, 93.0], [121.105904, 148.0], [131.035797, 51.0], [159.033096, 338.0], [173.1241, 236.0], [174.055206, 999.0], [175.055298, 119.0], [177.022507, 60.0], [177.048798, 477.0], [177.064804, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 838.7108 Da; putative annotation: N/A; putative formula: C60H90N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.756000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SPC-WM_n:scan:6891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344742", "EXTRACTSCAN": "23203", "SCANS": "23203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5901000000-245fdebfc6e07bce9864"}, "peaks": [[85.028603, 194.0], [89.023598, 923.0], [93.473801, 138.0], [95.013, 171.0], [97.028702, 161.0], [101.023598, 999.0], [113.023903, 768.0], [119.034103, 243.0], [137.858505, 152.0], [143.0345, 202.0], [161.044998, 180.0], [237.366104, 149.0], [305.048889, 470.0], [789.719116, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 108.0578 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_1:scan:484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344743", "EXTRACTSCAN": "23204", "SCANS": "23204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8940000000-bf1fc18caa98ad78bce6"}, "peaks": [[51.1534, 173.0], [57.0336, 220.0], [58.906399, 179.0], [59.012699, 349.0], [67.332497, 174.0], [71.012802, 454.0], [72.797798, 165.0], [72.991898, 200.0], [73.028297, 315.0], [74.447197, 177.0], [80.964104, 253.0], [83.049103, 249.0], [85.028297, 515.0], [87.007599, 436.0], [89.0233, 211.0], [93.033302, 393.0], [97.028503, 289.0], [99.044296, 260.0], [100.761299, 325.0], [101.0233, 331.0], [107.048698, 213.0], [111.043999, 324.0], [112.856598, 187.0], [113.023399, 352.0], [121.0653, 261.0], [123.043701, 265.0], [124.038803, 183.0], [135.043701, 274.0], [137.023605, 853.0], [137.059692, 251.0], [149.059998, 233.0], [151.038193, 315.0], [151.075897, 288.0], [179.034103, 222.0], [184.950897, 217.0], [191.070496, 215.0], [207.065994, 240.0], [209.212601, 173.0], [224.987198, 209.0], [225.009201, 362.0], [299.076385, 942.0], [299.107697, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 242.2285 Da; putative annotation: N/A; putative formula: C14H31N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079542:OMICS_IM102_FM_2d_Lipid_1_068_NEG_150mm_18May15_Polaroid_14-12-16:scan:1688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344744", "EXTRACTSCAN": "23205", "SCANS": "23205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-0639000000-820a0e2d1f404fade89f"}, "peaks": [[153.149597, 134.0], [154.0289, 84.0], [196.062805, 999.0], [197.035599, 123.0], [197.825104, 42.0], [220.122406, 58.0], [240.2603, 438.0], [265.292389, 62.0], [284.23761, 52.0], [303.165588, 250.0], [350.064911, 52.0], [367.06781, 101.0], [375.445587, 105.0], [376.267303, 402.0], [377.251312, 316.0], [378.457611, 139.0], [381.132385, 239.0], [394.296387, 191.0], [419.544312, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 365.033 Da; putative annotation: N/A; putative formula: C14H13N3O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:5728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344745", "EXTRACTSCAN": "23206", "SCANS": "23206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-1924100000-d7d70dc9856d823bc44f"}, "peaks": [[71.012604, 154.0], [78.959099, 154.0], [89.0187, 360.0], [97.029099, 154.0], [100.040901, 180.0], [100.592697, 154.0], [101.023003, 360.0], [113.0261, 720.0], [119.032402, 540.0], [135.171097, 154.0], [138.976807, 154.0], [143.028503, 180.0], [149.048904, 154.0], [158.046005, 154.0], [160.052399, 180.0], [161.047806, 540.0], [178.517303, 154.0], [179.062302, 999.0], [193.020493, 154.0], [196.050903, 154.0], [198.894806, 154.0], [199.001801, 154.0], [218.985992, 154.0], [220.085495, 360.0], [220.980804, 154.0], [242.992294, 154.0], [262.099915, 540.0], [271.458099, 154.0], [300.054901, 720.0], [301.039215, 154.0], [301.414886, 154.0], [305.083405, 154.0], [311.171692, 154.0], [341.11261, 154.0], [344.096313, 154.0], [348.036194, 154.0], [364.151398, 154.0], [366.127899, 154.0], [396.045502, 154.0], [397.944, 154.0], [404.050903, 154.0], [424.145691, 154.0], [466.137909, 180.0], [494.030304, 154.0], [544.286316, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 48.0239 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344746", "EXTRACTSCAN": "23207", "SCANS": "23207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-1911000000-c37a57d33619d0480413"}, "peaks": [[46.794899, 135.0], [54.7883, 115.0], [73.3489, 107.0], [78.179398, 123.0], [91.835503, 135.0], [92.987, 135.0], [95.0131, 143.0], [95.962601, 143.0], [96.942802, 182.0], [107.078499, 166.0], [110.809601, 107.0], [113.024803, 999.0], [114.0354, 289.0], [119.038002, 698.0], [121.027496, 547.0], [128.036896, 139.0], [133.013, 155.0], [135.039398, 250.0], [137.071594, 472.0], [138.981903, 127.0], [140.025101, 182.0], [140.986298, 190.0], [141.018204, 198.0], [141.633896, 143.0], [145.804596, 127.0], [147.038193, 238.0], [148.039505, 305.0], [149.047501, 111.0], [161.044601, 123.0], [161.128098, 119.0], [165.0672, 278.0], [177.045502, 123.0], [178.9897, 230.0], [179.065506, 432.0], [184.942703, 151.0], [189.044205, 159.0], [191.039993, 147.0], [206.067902, 159.0], [209.046707, 484.0], [210.074493, 127.0], [215.946594, 123.0], [223.095001, 163.0], [225.048004, 178.0], [230.996796, 119.0], [231.642395, 139.0], [341.100494, 428.0], [342.112091, 238.0], [344.149994, 166.0], [348.973602, 119.0], [354.954987, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 66.0467 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:1794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344747", "EXTRACTSCAN": "23208", "SCANS": "23208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9450000000-d7b7cec24931db4c5c81"}, "peaks": [[57.033298, 97.0], [59.0126, 850.0], [61.992599, 42.0], [69.033203, 113.0], [71.012398, 87.0], [71.048897, 116.0], [72.991699, 88.0], [73.028099, 193.0], [75.007401, 231.0], [79.955902, 128.0], [80.963799, 106.0], [81.033096, 47.0], [83.0121, 44.0], [83.049004, 379.0], [85.028099, 143.0], [85.064499, 91.0], [87.0438, 52.0], [95.049103, 121.0], [96.9589, 64.0], [97.028099, 75.0], [97.064697, 105.0], [101.023003, 135.0], [106.083801, 41.0], [107.049301, 41.0], [109.064598, 58.0], [113.059303, 128.0], [115.038498, 100.0], [123.043999, 94.0], [123.079803, 68.0], [125.095497, 51.0], [129.054199, 114.0], [137.059601, 73.0], [141.054306, 109.0], [145.085495, 56.0], [155.070007, 53.0], [157.807999, 45.0], [159.065704, 54.0], [181.049896, 80.0], [181.123093, 46.0], [183.101593, 70.0], [187.096802, 49.0], [189.281494, 45.0], [201.075607, 54.0], [217.106506, 75.0], [229.074097, 61.0], [231.087097, 55.0], [261.010315, 43.0], [261.042389, 119.0], [261.097687, 662.0], [261.134003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 310.2734 Da; putative annotation: N/A; putative formula: C17H34N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082613:GIMap_P1_SI_Aq-Org_Mixed_C5:scan:1132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344748", "EXTRACTSCAN": "23209", "SCANS": "23209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q0-4920300000-b9c38ec57e445bdd059c"}, "peaks": [[57.034302, 70.0], [59.013599, 314.0], [70.177902, 54.0], [71.013901, 299.0], [72.993103, 96.0], [75.008698, 183.0], [82.066101, 31.0], [85.029503, 497.0], [87.008698, 142.0], [95.013702, 181.0], [99.008904, 177.0], [101.072098, 71.0], [103.003899, 69.0], [113.024399, 999.0], [115.003601, 32.0], [117.019402, 72.0], [127.0513, 232.0], [128.035294, 163.0], [129.019501, 83.0], [129.103806, 99.0], [130.087402, 678.0], [136.113297, 33.0], [145.062103, 184.0], [163.040497, 37.0], [165.056107, 57.0], [166.027603, 33.0], [167.035004, 206.0], [175.024994, 367.0], [180.043198, 142.0], [180.102997, 352.0], [182.058807, 68.0], [197.130295, 87.0], [199.1819, 108.0], [218.094406, 137.0], [222.126007, 35.0], [223.108597, 66.0], [233.118393, 124.0], [234.089798, 59.0], [235.098206, 235.0], [241.119095, 147.0], [243.172806, 103.0], [250.120605, 161.0], [265.145294, 77.0], [277.109711, 32.0], [309.134613, 226.0], [310.213013, 32.0], [354.205505, 87.0], [467.288086, 264.0], [485.168304, 482.0], [485.298096, 967.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 94.0782 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A7:scan:706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344749", "EXTRACTSCAN": "23210", "SCANS": "23210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-9830000000-7591af25ca4eef76be8d"}, "peaks": [[57.034, 271.0], [59.013199, 833.0], [62.2981, 103.0], [70.4925, 101.0], [71.013298, 421.0], [73.028999, 959.0], [73.887604, 100.0], [75.008003, 124.0], [83.050102, 164.0], [85.029198, 856.0], [87.045303, 242.0], [97.028999, 134.0], [98.5979, 114.0], [99.045097, 189.0], [111.081398, 399.0], [113.060799, 176.0], [115.040298, 283.0], [125.0606, 816.0], [131.071396, 146.0], [139.076401, 261.0], [141.092697, 173.0], [143.071396, 151.0], [169.087006, 167.0], [171.103104, 999.0], [173.082794, 186.0], [175.097595, 319.0], [178.354401, 138.0], [183.101898, 116.0], [187.0979, 171.0], [201.113998, 163.0], [227.129807, 332.0], [231.123795, 164.0], [245.139801, 162.0], [255.124405, 648.0], [257.138214, 134.0], [275.149689, 409.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 134.1095 Da; putative annotation: N/A; putative formula: C10H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_H7:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344750", "EXTRACTSCAN": "23211", "SCANS": "23211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6690000000-ab705bbae7625aa34040"}, "peaks": [[54.592201, 89.0], [56.3372, 94.0], [56.6945, 91.0], [57.033798, 196.0], [59.013199, 165.0], [65.251999, 81.0], [71.013199, 307.0], [71.325699, 102.0], [73.028702, 121.0], [83.050102, 132.0], [85.029297, 169.0], [95.050003, 142.0], [97.065903, 134.0], [99.044899, 225.0], [108.489098, 102.0], [109.066002, 180.0], [111.044701, 127.0], [121.064796, 111.0], [125.0606, 225.0], [125.097298, 216.0], [137.226898, 111.0], [139.076004, 199.0], [143.005402, 111.0], [151.113098, 239.0], [165.092606, 152.0], [166.3116, 123.0], [185.082504, 161.0], [207.103607, 260.0], [223.134094, 999.0], [225.1138, 382.0], [239.165298, 224.0], [265.145599, 477.0], [283.15451, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 24.9603 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-3-444-4c-S_IR02_rerun_204:scan:3057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344751", "EXTRACTSCAN": "23212", "SCANS": "23212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-6920000000-26ec7053ca592a76524d"}, "peaks": [[51.549702, 327.0], [59.012199, 713.0], [68.190903, 395.0], [71.431801, 392.0], [73.997002, 344.0], [75.046402, 423.0], [75.4272, 369.0], [94.528, 400.0], [101.023003, 645.0], [106.965897, 393.0], [115.227402, 411.0], [115.686996, 444.0], [119.033401, 999.0], [124.983498, 392.0], [137.010498, 467.0], [150.827393, 398.0], [169.832504, 422.0], [209.065796, 890.0], [220.077606, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 121.0146 Da; putative annotation: 3-Hydroxypicolinic acid; putative formula: C6H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_NEG:scan:4347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344752", "EXTRACTSCAN": "23213", "SCANS": "23213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9700000000-07e28dc2628657ef02ab"}, "peaks": [[66.033501, 37.0], [66.033997, 85.0], [66.0345, 99.0], [66.035004, 70.0], [71.012398, 71.0], [71.013, 119.0], [71.013603, 144.0], [71.014099, 104.0], [71.014702, 56.0], [72.991798, 67.0], [72.992401, 120.0], [72.992996, 167.0], [72.993599, 140.0], [72.994202, 80.0], [85.027901, 74.0], [85.028603, 134.0], [85.029404, 184.0], [85.030098, 153.0], [85.030899, 91.0], [94.024101, 36.0], [94.026802, 83.0], [94.027702, 259.0], [94.028603, 574.0], [94.029404, 919.0], [94.030296, 999.0], [94.031197, 670.0], [94.031998, 337.0], [94.032898, 78.0], [113.021202, 36.0], [113.022301, 120.0], [113.023499, 215.0], [113.024597, 290.0], [113.025703, 231.0], [113.026901, 135.0], [113.028, 43.0], [113.031197, 37.0], [138.014801, 88.0], [138.016403, 298.0], [138.017899, 567.0], [138.019394, 823.0], [138.020996, 737.0], [138.022507, 452.0], [138.024002, 189.0], [138.025604, 49.0], [193.030396, 79.0], [193.032898, 150.0], [193.035507, 215.0], [193.037994, 190.0], [193.040604, 115.0], [193.043106, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 250.0609 Da; putative annotation: formononetin; putative formula: C16H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:7759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344753", "EXTRACTSCAN": "23214", "SCANS": "23214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i03-6590400000-0fcc9e493d4c391bcca9"}, "peaks": [[44.119801, 36.0], [57.034801, 42.0], [59.014, 407.0], [71.014099, 180.0], [74.2444, 37.0], [75.009201, 53.0], [85.029602, 199.0], [89.024803, 89.0], [92.092598, 36.0], [93.137604, 36.0], [93.257401, 35.0], [95.014603, 48.0], [99.009399, 93.0], [101.024399, 72.0], [102.858902, 39.0], [106.689201, 36.0], [113.024597, 511.0], [128.0354, 205.0], [129.019806, 50.0], [160.844193, 43.0], [175.025803, 110.0], [252.043396, 571.0], [267.019012, 56.0], [267.066803, 999.0], [277.103394, 40.0], [383.458099, 41.0], [443.002808, 42.0], [443.104309, 62.0], [443.193787, 689.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 115.0616 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_17:scan:698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344754", "EXTRACTSCAN": "23215", "SCANS": "23215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0930000000-7c2c9751026ede1bce4d"}, "peaks": [[59.012798, 24.0], [62.3069, 11.0], [70.099197, 11.0], [79.9561, 25.0], [80.963997, 30.0], [85.788399, 12.0], [87.007797, 35.0], [114.047401, 10.0], [114.054901, 814.0], [114.074799, 14.0], [115.058701, 21.0], [116.070503, 15.0], [120.000298, 11.0], [124.075699, 114.0], [130.086395, 18.0], [140.070206, 25.0], [159.005997, 16.0], [166.992203, 16.0], [168.052094, 20.0], [168.065598, 999.0], [169.069199, 44.0], [174.9991, 13.0], [178.992493, 17.0], [194.986496, 26.0], [195.113403, 24.0], [196.085495, 14.0], [197.127594, 14.0], [198.999695, 16.0], [214.993393, 26.0], [216.988998, 27.0], [221.128403, 40.0], [221.833801, 17.0], [222.981705, 37.0], [223.023407, 13.0], [223.133606, 16.0], [239.083206, 33.0], [239.139404, 90.0], [239.164993, 26.0], [242.987503, 54.0], [262.994507, 44.0], [268.036285, 85.0], [282.143402, 15.0], [282.976288, 19.0], [283.0, 64.0], [283.061005, 48.0], [283.126892, 96.0], [283.156708, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1196.5081 Da; putative annotation: N/A; putative formula: C64H76N8O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1359.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_GA8_01_3023:scan:330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344755", "EXTRACTSCAN": "23216", "SCANS": "23216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1941001010-38db0449574cc369b805"}, "peaks": [[85.028801, 191.0], [87.006104, 201.0], [89.0215, 102.0], [99.041702, 73.0], [101.024902, 483.0], [113.0224, 765.0], [115.040604, 294.0], [119.033203, 476.0], [124.014397, 320.0], [125.0233, 323.0], [127.040703, 514.0], [143.0354, 118.0], [161.046295, 77.0], [163.059402, 999.0], [167.038101, 96.0], [205.071396, 298.0], [247.082001, 189.0], [261.178101, 74.0], [293.292297, 75.0], [331.101013, 132.0], [365.068604, 85.0], [545.301025, 95.0], [546.267029, 103.0], [561.288574, 88.0], [673.363281, 75.0], [689.336792, 327.0], [690.348877, 124.0], [692.346375, 76.0], [692.400085, 77.0], [707.347473, 219.0], [715.354126, 75.0], [819.386414, 84.0], [835.403625, 241.0], [835.483704, 76.0], [853.405396, 184.0], [877.427673, 87.0], [963.436279, 109.0], [981.451294, 87.0], [1083.473145, 168.0], [1109.505737, 77.0], [1151.531738, 136.0], [1152.520874, 119.0], [1194.508545, 107.0], [1211.538818, 375.0], [1212.526611, 165.0], [1253.557373, 493.0], [1271.544189, 277.0], [1272.537842, 254.0], [1313.577271, 324.0], [1314.558228, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 86.0163 Da; putative annotation: N/A; putative formula: C7H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344756", "EXTRACTSCAN": "23217", "SCANS": "23217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ei-2900000000-e15ccee734b4ba0b06cc"}, "peaks": [[59.013302, 253.0], [71.012901, 323.0], [73.0355, 94.0], [82.945999, 998.0], [85.011497, 101.0], [113.0224, 524.0], [115.019302, 999.0], [118.9813, 478.0], [126.934601, 988.0], [127.021599, 741.0], [143.033997, 655.0], [145.027298, 198.0], [157.029495, 137.0], [162.055298, 419.0], [173.044006, 288.0], [187.042099, 974.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 296.2336 Da; putative annotation: N/A; putative formula: C18H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_16:scan:2939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344757", "EXTRACTSCAN": "23218", "SCANS": "23218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8513900000-45dce9a00c71050a67ba"}, "peaks": [[54.362701, 23.0], [54.365398, 13.0], [57.033001, 19.0], [59.012199, 80.0], [71.012199, 118.0], [72.991302, 39.0], [75.007202, 302.0], [85.022598, 11.0], [85.027901, 236.0], [87.007202, 130.0], [95.0121, 53.0], [99.007004, 66.0], [103.002296, 14.0], [113.014397, 16.0], [113.022797, 342.0], [115.001999, 16.0], [117.017502, 18.0], [119.772903, 10.0], [129.0177, 35.0], [129.090698, 32.0], [157.012604, 48.0], [175.023499, 57.0], [183.137299, 118.0], [195.1362, 12.0], [201.112198, 20.0], [201.819794, 14.0], [206.914398, 11.0], [211.131897, 14.0], [277.216187, 16.0], [295.226898, 84.0], [313.237396, 444.0], [313.279205, 12.0], [345.357513, 11.0], [390.429108, 11.0], [427.269196, 43.0], [445.278809, 15.0], [471.260803, 12.0], [489.187012, 22.0], [489.269012, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 200.0482 Da; putative annotation: N/A; putative formula: C5H8N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:4201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344758", "EXTRACTSCAN": "23219", "SCANS": "23219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-df2117c58ce687992da4"}, "peaks": [[71.012604, 78.0], [71.012901, 306.0], [71.013199, 641.0], [71.013496, 999.0], [71.013702, 993.0], [71.014, 636.0], [71.014297, 302.0], [71.014603, 79.0], [73.028999, 93.0], [73.029297, 116.0], [73.029602, 100.0], [89.023903, 79.0], [89.0243, 115.0], [89.024696, 117.0], [89.025101, 85.0], [101.022903, 76.0], [101.023399, 277.0], [101.023804, 520.0], [101.0243, 730.0], [101.024803, 608.0], [101.025299, 356.0], [101.025803, 120.0], [116.070198, 77.0], [116.070801, 179.0], [116.071404, 256.0], [116.071999, 212.0], [116.072601, 121.0], [121.048599, 103.0], [121.049202, 364.0], [121.049797, 676.0], [121.050499, 960.0], [121.051102, 837.0], [121.051697, 511.0], [121.052399, 210.0], [145.501297, 67.0], [163.058594, 208.0], [163.059601, 487.0], [163.060593, 793.0], [163.0616, 883.0], [163.062607, 613.0], [163.063599, 326.0], [163.064606, 95.0], [181.069901, 71.0], [181.070999, 105.0], [181.072205, 110.0], [181.073303, 84.0], [203.496597, 65.0], [286.330505, 65.0], [327.525909, 67.0], [377.240997, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Palatinose (delta mass: 684.1898 Da; putative annotation: N/A; putative formula: C36H36N4O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC63:scan:421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344759", "EXTRACTSCAN": "23220", "SCANS": "23220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dv-9473000003-05be155033750ab7396a"}, "peaks": [[71.012199, 497.0], [89.022598, 440.0], [91.612701, 104.0], [91.903603, 688.0], [93.323502, 149.0], [96.445999, 103.0], [101.022903, 631.0], [108.522499, 117.0], [113.023003, 142.0], [144.233902, 147.0], [177.765793, 124.0], [179.055206, 179.0], [205.328705, 116.0], [221.065903, 600.0], [249.061096, 999.0], [254.979797, 123.0], [263.078094, 112.0], [267.653687, 122.0], [323.098206, 644.0], [341.1091, 271.0], [356.391113, 138.0], [412.874695, 145.0], [485.363007, 119.0], [533.509521, 143.0], [550.439819, 127.0], [989.332397, 895.0], [1025.296387, 680.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 118.0656 Da; putative annotation: N/A; putative formula: C4H11N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Pooled_Beers_multibeers_5:scan:4803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344760", "EXTRACTSCAN": "23221", "SCANS": "23221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-8900000000-f555cf7aad92a4801089"}, "peaks": [[58.005299, 130.0], [58.005699, 123.0], [59.012901, 149.0], [59.013302, 188.0], [59.013699, 140.0], [71.012299, 275.0], [71.012901, 486.0], [71.013397, 654.0], [71.014, 533.0], [71.014603, 314.0], [71.015099, 113.0], [72.991997, 143.0], [72.992599, 218.0], [72.993202, 202.0], [72.993698, 123.0], [73.028702, 131.0], [73.029297, 150.0], [73.0299, 100.0], [83.013397, 104.0], [83.014099, 95.0], [85.027802, 118.0], [85.028503, 228.0], [85.029297, 335.0], [85.029999, 303.0], [85.030701, 187.0], [89.023102, 94.0], [89.023903, 155.0], [89.024696, 166.0], [89.025497, 109.0], [101.021797, 142.0], [101.022697, 347.0], [101.023697, 568.0], [101.024597, 641.0], [101.025597, 443.0], [101.026604, 232.0], [113.022903, 115.0], [113.024002, 166.0], [113.025101, 148.0], [117.015999, 203.0], [117.017197, 518.0], [117.018402, 860.0], [117.0196, 999.0], [117.020798, 708.0], [117.022003, 384.0], [117.023201, 117.0], [161.045807, 117.0], [161.047699, 97.0], [207.085098, 111.0], [207.087906, 137.0], [207.090805, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 484.303 Da; putative annotation: N/A; putative formula: C20H45N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344761", "EXTRACTSCAN": "23222", "SCANS": "23222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-8910200000-c5a814c77af8b4aac46c"}, "peaks": [[57.033901, 130.0], [59.013199, 999.0], [69.033798, 110.0], [71.013397, 377.0], [72.498398, 63.0], [72.992599, 87.0], [73.0289, 518.0], [78.747299, 80.0], [81.2201, 68.0], [81.289803, 71.0], [85.029099, 397.0], [86.000603, 187.0], [87.008698, 459.0], [87.0448, 290.0], [89.024002, 215.0], [90.7882, 87.0], [91.889801, 167.0], [98.113998, 75.0], [101.0243, 78.0], [102.561096, 78.0], [103.039902, 141.0], [109.6726, 80.0], [115.039902, 368.0], [119.034897, 88.0], [127.039803, 87.0], [131.034698, 433.0], [141.092102, 935.0], [143.034607, 547.0], [145.0504, 185.0], [163.061096, 620.0], [169.123306, 849.0], [179.066406, 92.0], [198.957901, 89.0], [205.071701, 719.0], [213.286102, 90.0], [233.066299, 103.0], [247.080795, 95.0], [349.763214, 81.0], [451.217804, 651.0], [479.247803, 543.0], [647.364075, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 280.2394 Da; putative annotation: N/A; putative formula: C18H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_pool_2:scan:3312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344762", "EXTRACTSCAN": "23223", "SCANS": "23223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6430900000-4d6d3e3d34851ff5e73f"}, "peaks": [[52.585098, 25.0], [52.588299, 14.0], [57.033401, 13.0], [59.012699, 28.0], [68.9944, 25.0], [71.012703, 103.0], [72.991798, 33.0], [75.007599, 269.0], [85.028297, 215.0], [87.007599, 52.0], [95.012604, 32.0], [99.007797, 49.0], [103.002296, 13.0], [111.007698, 24.0], [112.984398, 85.0], [113.023201, 238.0], [115.002602, 27.0], [117.018204, 21.0], [118.314598, 11.0], [118.324997, 12.0], [124.006104, 14.0], [129.018097, 28.0], [139.002701, 14.0], [157.013, 55.0], [175.024002, 56.0], [227.139694, 16.0], [277.218201, 24.0], [297.242615, 348.0], [298.246399, 35.0], [328.982086, 14.0], [339.25351, 57.0], [411.274597, 84.0], [412.278015, 12.0], [413.254608, 12.0], [429.286499, 16.0], [455.263306, 33.0], [472.2677, 14.0], [473.274994, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 169.0351 Da; putative annotation: N/A; putative formula: C11H7NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344763", "EXTRACTSCAN": "23224", "SCANS": "23224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xv-0739700000-c3336095b9a4dd165ad7"}, "peaks": [[148.610596, 54.0], [148.753296, 118.0], [161.053497, 63.0], [168.014008, 76.0], [168.0271, 910.0], [173.538406, 297.0], [226.602997, 60.0], [235.667892, 57.0], [258.057312, 98.0], [270.058685, 376.0], [288.071014, 104.0], [330.062103, 81.0], [348.09021, 999.0], [390.100708, 774.0], [420.111115, 847.0], [450.121887, 745.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 150.105 Da; putative annotation: N/A; putative formula: C10H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S72_neg_2:scan:730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344764", "EXTRACTSCAN": "23225", "SCANS": "23225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9322000000-c8a3878b440f00fe2b86"}, "peaks": [[55.8512, 225.0], [57.033401, 240.0], [59.012901, 582.0], [71.012703, 401.0], [72.991997, 345.0], [73.028297, 360.0], [80.963997, 428.0], [85.028397, 661.0], [87.007599, 489.0], [87.0438, 314.0], [88.627602, 228.0], [97.028297, 318.0], [99.043999, 355.0], [100.761002, 244.0], [115.039299, 318.0], [125.060402, 288.0], [127.038902, 261.0], [137.059906, 419.0], [149.094894, 230.0], [183.065201, 280.0], [204.909897, 267.0], [221.379303, 999.0], [224.155594, 249.0], [317.082886, 264.0], [341.121704, 335.0], [341.161499, 549.0], [369.780914, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltyramine (delta mass: 74.0007 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-1_neg:scan:1422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344765", "EXTRACTSCAN": "23226", "SCANS": "23226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1920000000-ec044ccded4d7ee5cc89"}, "peaks": [[88.0411, 253.0], [93.035599, 61.0], [94.028801, 39.0], [106.045601, 65.0], [107.034599, 19.0], [107.048599, 103.0], [108.0485, 113.0], [108.056702, 19.0], [119.050003, 338.0], [120.043999, 20.0], [122.896797, 20.0], [127.875603, 31.0], [128.038803, 41.0], [133.044403, 52.0], [134.059692, 47.0], [136.0755, 216.0], [145.053604, 33.0], [146.043396, 71.0], [147.045807, 33.0], [148.041702, 66.0], [148.065903, 33.0], [160.071793, 91.0], [163.034393, 35.0], [163.045197, 17.0], [178.087601, 999.0], [180.071899, 36.0], [190.086594, 62.0], [208.101196, 156.0], [252.089294, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 66.9841 Da; putative annotation: N/A; putative formula: C3HNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_82:scan:3289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344766", "EXTRACTSCAN": "23227", "SCANS": "23227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0097000000-66fae71002dc5ce800c0"}, "peaks": [[230.046906, 302.0], [243.017593, 376.0], [254.0009, 75.0], [269.011108, 700.0], [271.050507, 437.0], [271.050507, 917.0], [271.053101, 999.0], [271.058289, 398.0], [304.735291, 75.0], [315.028687, 690.0], [315.034393, 654.0], [315.037201, 775.0], [315.042786, 871.0], [315.045685, 586.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 368.1817 Da; putative annotation: N/A; putative formula: C16H28N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344767", "EXTRACTSCAN": "23228", "SCANS": "23228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-6709040000-a7592c73b08ce2a9bd97"}, "peaks": [[59.677399, 37.0], [71.014, 83.0], [75.008904, 93.0], [85.027298, 41.0], [85.0299, 574.0], [86.032997, 69.0], [87.008797, 46.0], [89.024597, 52.0], [95.014297, 245.0], [96.017601, 54.0], [99.009201, 190.0], [105.044098, 41.0], [113.025002, 909.0], [114.028397, 186.0], [117.019699, 64.0], [129.020004, 67.0], [175.025696, 220.0], [176.029205, 49.0], [191.409698, 33.0], [199.468399, 36.0], [231.0056, 101.0], [259.726288, 38.0], [291.986511, 39.0], [310.109314, 90.0], [311.114014, 126.0], [311.142303, 152.0], [337.133301, 86.0], [338.140411, 373.0], [339.145111, 514.0], [366.173401, 108.0], [367.176086, 461.0], [525.2005, 42.0], [543.210205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 68.0269 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:1342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344768", "EXTRACTSCAN": "23229", "SCANS": "23229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mu-9450000000-873d1d8631f03092e504"}, "peaks": [[56.933899, 117.0], [59.012402, 535.0], [71.012299, 489.0], [72.991898, 290.0], [75.0075, 896.0], [83.1185, 139.0], [85.028198, 796.0], [87.007301, 267.0], [113.023003, 471.0], [117.054199, 407.0], [123.043701, 318.0], [132.471802, 157.0], [153.996704, 150.0], [181.035995, 221.0], [213.076202, 859.0], [250.980606, 153.0], [293.089508, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 163.9833 Da; putative annotation: N/A; putative formula: C10N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_M10_S2_W1:scan:905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344769", "EXTRACTSCAN": "23230", "SCANS": "23230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0729000000-e1e53896716743edca60"}, "peaks": [[89.027298, 39.0], [109.049896, 131.0], [121.029404, 92.0], [127.048698, 70.0], [127.059998, 141.0], [149.026596, 51.0], [169.050507, 407.0], [251.055695, 132.0], [297.004089, 108.0], [315.019409, 999.0], [333.027496, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4-fluorophenyl)-N-[2-(5-methoxy-2-methylindol-3-yl)ethyl]carboxamide CollisionEnergy:102040 (delta mass: 67.9965 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3D_neg:scan:3112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344770", "EXTRACTSCAN": "23231", "SCANS": "23231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0019000000-e52f5d70b9b1cc40c1a2"}, "peaks": [[59.012901, 18.0], [68.994698, 24.0], [81.284599, 11.0], [112.984398, 41.0], [146.9375, 17.0], [192.988495, 19.0], [209.077698, 14.0], [219.636902, 32.0], [240.987701, 12.0], [242.985901, 11.0], [268.984314, 21.0], [281.153992, 45.0], [282.125793, 33.0], [283.131989, 11.0], [297.149109, 26.0], [304.983307, 12.0], [306.980988, 22.0], [310.119995, 46.0], [314.984711, 14.0], [325.144501, 999.0], [326.147888, 242.0], [326.191315, 16.0], [327.156799, 37.0], [328.98349, 16.0], [333.206085, 10.0], [334.974213, 20.0], [352.984985, 33.0], [354.979889, 36.0], [372.987488, 22.0], [374.991486, 24.0], [392.983093, 27.0], [393.26651, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 32.0574 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ164_neg_1:scan:2927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344771", "EXTRACTSCAN": "23232", "SCANS": "23232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9410120000-ee2d2ebaecee3b5f023c"}, "peaks": [[57.033501, 451.0], [59.012798, 442.0], [62.4519, 145.0], [66.056602, 180.0], [72.992302, 429.0], [73.028503, 343.0], [78.917603, 201.0], [79.956596, 199.0], [81.702797, 172.0], [83.049202, 211.0], [85.028503, 376.0], [87.007896, 363.0], [96.9589, 520.0], [97.028397, 248.0], [99.043999, 247.0], [109.064697, 166.0], [111.044296, 264.0], [113.022697, 204.0], [116.927696, 291.0], [121.064796, 169.0], [123.080002, 269.0], [135.080399, 223.0], [137.059601, 205.0], [139.0755, 251.0], [160.839996, 187.0], [205.0867, 183.0], [225.378296, 354.0], [259.133301, 173.0], [375.989014, 186.0], [428.98349, 196.0], [473.214996, 211.0], [491.260803, 368.0], [497.030914, 195.0], [503.160614, 209.0], [517.243591, 229.0], [535.232178, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1236.7666 Da; putative annotation: N/A; putative formula: C78H108O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1544.870000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:731_SFG-GM_n:scan:4134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344772", "EXTRACTSCAN": "23233", "SCANS": "23233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-8892000000-a7a2e3a822e224da822b"}, "peaks": [[83.012901, 92.0], [87.007896, 709.0], [89.023399, 68.0], [101.023399, 73.0], [107.75, 48.0], [109.028503, 55.0], [113.023804, 109.0], [119.034103, 57.0], [126.055603, 67.0], [127.496597, 51.0], [142.049805, 73.0], [143.033997, 93.0], [154.050797, 209.0], [155.118698, 57.0], [199.564407, 51.0], [290.087494, 999.0], [305.040497, 179.0], [355.695801, 54.0], [1026.67395, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 29.7945 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_3_T10_NEG:scan:4477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344773", "EXTRACTSCAN": "23234", "SCANS": "23234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9600000000-e3049d46118a372e29e5"}, "peaks": [[59.012901, 253.0], [59.013302, 313.0], [59.013699, 229.0], [71.012299, 291.0], [71.012901, 511.0], [71.013397, 680.0], [71.014, 541.0], [71.014603, 318.0], [72.992599, 208.0], [72.993202, 185.0], [78.917702, 237.0], [78.918404, 347.0], [78.918999, 311.0], [78.919701, 192.0], [80.916496, 167.0], [85.027702, 188.0], [85.028397, 360.0], [85.029198, 522.0], [85.0299, 462.0], [85.030701, 281.0], [87.008202, 216.0], [87.009003, 219.0], [89.023804, 228.0], [89.024597, 255.0], [89.025398, 177.0], [99.923302, 301.0], [99.924301, 638.0], [99.925201, 997.0], [99.926201, 999.0], [99.927101, 645.0], [99.928101, 314.0], [101.024597, 179.0], [131.034302, 214.0], [131.035797, 205.0], [161.041794, 253.0], [161.043701, 430.0], [161.0457, 543.0], [161.047607, 412.0], [161.0495, 237.0], [178.815796, 176.0], [178.840302, 374.0], [178.842499, 607.0], [178.844803, 673.0], [178.847107, 466.0], [178.849304, 249.0], [179.051498, 425.0], [179.053802, 732.0], [179.056, 947.0], [179.058304, 730.0], [179.060593, 427.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 328.0565 Da; putative annotation: N/A; putative formula: C14H12N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:2720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344774", "EXTRACTSCAN": "23235", "SCANS": "23235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0911500000-acd68ebe5f91c994f680"}, "peaks": [[57.0336, 57.0], [85.030403, 242.0], [111.007797, 39.0], [121.0299, 412.0], [129.018997, 999.0], [138.033905, 88.0], [147.029099, 499.0], [153.057999, 278.0], [173.010193, 271.0], [189.056198, 51.0], [196.040405, 105.0], [197.045502, 210.0], [251.054306, 296.0], [265.075287, 91.0], [274.135986, 62.0], [283.085388, 126.0], [295.0466, 64.0], [313.138611, 232.0], [359.084595, 213.0], [493.096985, 249.0], [493.157715, 332.0], [493.204498, 748.0], [493.25589, 249.0], [493.279297, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 158.0219 Da; putative annotation: N/A; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344775", "EXTRACTSCAN": "23236", "SCANS": "23236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9400000000-66aa0256cc89e581d05f"}, "peaks": [[54.432201, 81.0], [59.0126, 152.0], [60.831699, 78.0], [65.001198, 91.0], [70.854301, 133.0], [70.858101, 264.0], [71.012497, 288.0], [72.991798, 205.0], [73.028198, 205.0], [74.989502, 453.0], [78.957703, 232.0], [79.741302, 105.0], [79.955902, 124.0], [80.963898, 173.0], [83.012703, 92.0], [85.028503, 478.0], [87.007401, 999.0], [95.012199, 150.0], [113.023201, 289.0], [115.002197, 132.0], [126.246498, 89.0], [127.003098, 113.0], [135.827103, 88.0], [136.038406, 144.0], [136.989899, 765.0], [175.0233, 386.0], [216.897705, 97.0], [233.658798, 90.0], [253.493301, 100.0], [351.04129, 132.0], [351.085785, 102.0], [351.128906, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 40.0 eV (delta mass: 145.0442 Da; putative annotation: N/A; putative formula: C9H8NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_188_EF28-RtExud-NH4NO3-Norig-w5-12h_3__290:scan:4614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344776", "EXTRACTSCAN": "23237", "SCANS": "23237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3902000000-54cc5837f766fbf28531"}, "peaks": [[57.0336, 215.0], [58.036701, 59.0], [59.012798, 337.0], [60.016102, 44.0], [61.987499, 32.0], [68.5951, 23.0], [71.012802, 71.0], [73.606003, 24.0], [83.048103, 31.0], [92.100098, 26.0], [99.044701, 265.0], [100.047997, 215.0], [101.023804, 177.0], [102.027298, 110.0], [125.023598, 40.0], [126.0271, 58.0], [161.044998, 123.0], [162.048294, 168.0], [163.049393, 29.0], [163.060593, 246.0], [164.063599, 251.0], [165.298096, 34.0], [181.056793, 44.0], [181.071106, 803.0], [182.074295, 999.0], [195.799393, 32.0], [196.326706, 28.0], [223.082703, 117.0], [224.0849, 240.0], [326.116089, 860.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 204.1167 Da; putative annotation: N/A; putative formula: C6H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344777", "EXTRACTSCAN": "23238", "SCANS": "23238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g6r-9440000000-7ba25681539352cc899a"}, "peaks": [[54.724602, 62.0], [59.013599, 323.0], [61.808701, 60.0], [66.326897, 57.0], [67.018898, 81.0], [71.013901, 745.0], [72.993202, 335.0], [74.024803, 136.0], [74.126297, 69.0], [75.008797, 550.0], [85.0298, 318.0], [99.009399, 120.0], [113.0252, 269.0], [116.051598, 999.0], [130.067398, 117.0], [142.068497, 79.0], [203.084, 685.0], [210.083603, 70.0], [210.965698, 65.0], [224.5392, 79.0], [225.065308, 337.0], [230.676102, 77.0], [241.027893, 75.0], [253.145599, 130.0], [429.170502, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 218.1312 Da; putative annotation: N/A; putative formula: C14H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ62_neg_1:scan:2954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344778", "EXTRACTSCAN": "23239", "SCANS": "23239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-9722100000-3cd40a8edff391e2ce49"}, "peaks": [[57.033501, 366.0], [59.012699, 616.0], [61.722099, 161.0], [71.012802, 231.0], [71.049202, 225.0], [72.991898, 426.0], [73.028397, 252.0], [78.917702, 287.0], [79.9561, 260.0], [80.915703, 218.0], [80.963898, 175.0], [85.028503, 280.0], [87.007698, 415.0], [96.958801, 715.0], [97.028297, 203.0], [99.044296, 171.0], [101.359299, 145.0], [109.028397, 198.0], [109.064697, 192.0], [111.007797, 198.0], [111.044197, 212.0], [113.023903, 238.0], [113.059402, 198.0], [113.289902, 155.0], [115.039001, 251.0], [116.927498, 156.0], [119.0961, 205.0], [125.059998, 188.0], [126.904404, 999.0], [137.059906, 205.0], [149.095596, 215.0], [151.075699, 215.0], [179.107193, 215.0], [187.021301, 178.0], [205.122192, 213.0], [219.023895, 596.0], [219.050797, 610.0], [245.117203, 223.0], [300.517487, 165.0], [303.159302, 255.0], [307.591705, 162.0], [326.272888, 178.0], [330.643585, 183.0], [330.691803, 182.0], [377.708008, 153.0], [389.937897, 158.0], [411.175293, 181.0], [455.147186, 316.0], [455.186188, 382.0], [455.243408, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 122.0409 Da; putative annotation: N/A; putative formula: C6H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344779", "EXTRACTSCAN": "23240", "SCANS": "23240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdn-2900000000-aa8dd1660fd6d52c3767"}, "peaks": [[86.023003, 10.0], [87.007202, 12.0], [92.024902, 17.0], [93.032997, 657.0], [94.036301, 240.0], [95.012199, 27.0], [98.022797, 15.0], [108.020103, 271.0], [109.023399, 95.0], [113.034302, 11.0], [114.018204, 13.0], [118.028503, 16.0], [119.048698, 76.0], [120.019699, 11.0], [120.052002, 36.0], [121.028, 472.0], [122.031303, 201.0], [123.0438, 12.0], [125.034203, 19.0], [131.036194, 152.0], [132.044006, 32.0], [136.014999, 14.0], [137.023697, 18.0], [149.023102, 999.0], [150.026505, 539.0], [158.059906, 24.0], [164.070404, 17.0], [174.031998, 12.0], [174.054901, 20.0], [175.058701, 12.0], [190.050003, 51.0], [191.053604, 39.0], [192.065903, 38.0], [193.013397, 16.0], [193.069107, 19.0], [194.017395, 11.0], [200.058304, 59.0], [201.066299, 109.0], [217.037399, 13.0], [218.0439, 28.0], [218.069, 19.0], [219.0495, 21.0], [219.077103, 31.0], [320.158112, 11.0], [348.154205, 13.0], [451.179291, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 254.0594 Da; putative annotation: Naringenin; putative formula: C15H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344780", "EXTRACTSCAN": "23241", "SCANS": "23241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9810000000-e482010cc24a0caafd90"}, "peaks": [[57.0345, 37.0], [59.013699, 229.0], [61.988201, 40.0], [63.023899, 232.0], [65.003304, 389.0], [68.998596, 28.0], [71.013901, 296.0], [72.993301, 55.0], [75.008904, 57.0], [83.014099, 130.0], [85.0299, 189.0], [87.0093, 63.0], [91.034897, 25.0], [93.035202, 175.0], [95.014397, 36.0], [99.009201, 42.0], [99.927002, 27.0], [107.014999, 205.0], [112.370499, 30.0], [113.025597, 298.0], [117.035202, 29.0], [119.0513, 999.0], [120.054802, 45.0], [128.879105, 26.0], [129.251404, 28.0], [151.004303, 157.0], [174.798798, 31.0], [187.391403, 33.0], [197.023895, 29.0], [243.062607, 35.0], [271.060394, 232.0], [272.062103, 31.0], [317.881805, 30.0], [317.921814, 39.0], [360.954498, 32.0], [373.964905, 30.0], [446.254608, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 162.0536 Da; putative annotation: Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_15_HILICneg:scan:13211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344781", "EXTRACTSCAN": "23242", "SCANS": "23242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9407100000-cd039b2ad5fd4cda8b83"}, "peaks": [[59.014198, 680.0], [71.014297, 532.0], [89.024803, 592.0], [101.0243, 369.0], [103.5737, 222.0], [137.731705, 215.0], [341.107605, 492.0], [342.112488, 999.0], [455.539886, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 326.1363 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:7093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344782", "EXTRACTSCAN": "23243", "SCANS": "23243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-3931210000-5062c3401550a62f8752"}, "peaks": [[71.0131, 471.0], [73.028702, 107.0], [83.013, 59.0], [85.028702, 103.0], [89.023598, 727.0], [97.028702, 55.0], [99.007896, 113.0], [101.023598, 516.0], [103.0392, 34.0], [113.023499, 172.0], [115.039497, 35.0], [119.034302, 49.0], [125.023499, 316.0], [131.033905, 174.0], [143.034393, 70.0], [147.044693, 75.0], [148.047607, 49.0], [148.755005, 44.0], [149.044601, 569.0], [159.029404, 40.0], [161.044403, 235.0], [163.060898, 57.0], [165.077606, 52.0], [165.091003, 746.0], [166.094498, 39.0], [173.525803, 65.0], [173.549103, 193.0], [191.055206, 149.0], [207.102203, 41.0], [213.910004, 29.0], [221.068298, 44.0], [231.064301, 38.0], [233.066193, 246.0], [275.077515, 61.0], [282.026215, 29.0], [293.0867, 999.0], [294.089203, 40.0], [297.075806, 33.0], [298.077515, 38.0], [298.271301, 33.0], [311.09491, 67.0], [313.164398, 244.0], [317.417511, 32.0], [341.138092, 44.0], [355.109314, 34.0], [459.221313, 997.0], [460.225098, 122.0], [505.139587, 394.0], [505.227814, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 776.4409 Da; putative annotation: (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8aS,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid; putative formula: C42H64O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344783", "EXTRACTSCAN": "23244", "SCANS": "23244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-7902000001-c205dd8fda2de6a977ae"}, "peaks": [[71.013901, 524.0], [72.993103, 508.0], [75.008904, 340.0], [77.231903, 238.0], [84.785698, 234.0], [85.029602, 358.0], [87.008797, 316.0], [97.100899, 242.0], [103.788696, 325.0], [112.212601, 273.0], [113.024696, 999.0], [114.661697, 247.0], [118.205299, 268.0], [121.846397, 245.0], [129.882706, 276.0], [154.997696, 289.0], [193.035797, 620.0], [210.903198, 264.0], [304.130707, 414.0], [351.058014, 608.0], [595.741699, 272.0], [623.574829, 317.0], [969.47168, 528.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Stachyose CollisionEnergy:102040 (delta mass: 72.0141 Da; putative annotation: N/A; putative formula: C2H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_1:scan:2557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344784", "EXTRACTSCAN": "23245", "SCANS": "23245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0774176900-6bc96e780c418fc7bc99"}, "peaks": [[73.028702, 29.0], [97.029404, 39.0], [101.024803, 137.0], [134.047394, 26.0], [141.020004, 54.0], [143.036896, 102.0], [145.0952, 137.0], [161.044601, 426.0], [173.1017, 30.0], [221.061096, 102.0], [236.929199, 53.0], [238.197601, 70.0], [238.389297, 88.0], [238.594101, 132.0], [238.846603, 18.0], [239.005997, 35.0], [239.227295, 176.0], [239.423798, 18.0], [240.551895, 53.0], [241.1017, 35.0], [241.516907, 53.0], [241.929199, 18.0], [263.082489, 74.0], [341.104401, 210.0], [383.11911, 379.0], [425.129303, 47.0], [443.14679, 120.0], [502.243805, 51.0], [503.168793, 51.0], [515.152893, 78.0], [515.163574, 52.0], [545.167603, 465.0], [550.370605, 107.0], [550.927124, 107.0], [596.174377, 97.0], [665.214111, 250.0], [675.172607, 30.0], [677.196228, 237.0], [677.234314, 178.0], [677.719788, 148.0], [706.486389, 61.0], [707.223999, 999.0], [737.240784, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indolebutyrate (delta mass: 33.8387 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.926000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A45M_Neg_MS2_rep2:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344785", "EXTRACTSCAN": "23246", "SCANS": "23246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-99cac84426eb5300d456"}, "peaks": [[57.557999, 11.0], [69.134903, 11.0], [73.097198, 11.0], [77.338303, 13.0], [81.262901, 13.0], [84.194801, 12.0], [101.941299, 32.0], [103.937698, 13.0], [113.753601, 12.0], [138.356506, 13.0], [145.931, 25.0], [151.696899, 11.0], [152.616104, 11.0], [152.653503, 15.0], [176.057205, 131.0], [183.366501, 12.0], [192.052399, 45.0], [202.0616, 17.0], [202.078705, 999.0], [203.082504, 126.0], [236.0233, 28.0], [236.060303, 10.0], [236.079895, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 346.1097 Da; putative annotation: N/A; putative formula: C18H15N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344786", "EXTRACTSCAN": "23247", "SCANS": "23247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-2920000000-8705e3c140e98f22a9b4"}, "peaks": [[57.033798, 55.0], [59.0131, 148.0], [71.013199, 71.0], [72.992401, 60.0], [73.0289, 91.0], [75.008202, 129.0], [83.0131, 51.0], [85.029099, 320.0], [87.0084, 148.0], [89.024002, 93.0], [93.034203, 63.0], [94.029503, 68.0], [96.969299, 50.0], [101.0242, 156.0], [110.9851, 64.0], [111.045097, 150.0], [113.024399, 195.0], [119.034798, 73.0], [129.019302, 134.0], [131.034698, 77.0], [132.996399, 105.0], [133.014206, 164.0], [138.596893, 47.0], [151.006897, 272.0], [155.035004, 76.0], [159.029999, 63.0], [165.040405, 402.0], [173.045395, 552.0], [177.177902, 57.0], [179.055893, 68.0], [185.021896, 161.0], [191.019897, 79.0], [191.056107, 999.0], [192.059296, 575.0], [193.060898, 309.0], [193.071701, 116.0], [194.063797, 113.0], [195.050903, 379.0], [205.034607, 68.0], [209.066498, 251.0], [223.046204, 89.0], [267.072205, 408.0], [268.075104, 319.0], [269.076904, 179.0], [286.467987, 53.0], [333.965393, 49.0], [407.56311, 53.0], [412.006287, 53.0], [529.994995, 53.0], [533.58313, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 1255.6383 Da; putative annotation: N/A; putative formula: C80H89NO12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1436.710000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_RC9_01_8272:scan:537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344787", "EXTRACTSCAN": "23248", "SCANS": "23248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-3930400000-91289df96df89ed92edd"}, "peaks": [[85.028503, 125.0], [87.007599, 49.0], [89.024597, 251.0], [95.014603, 251.0], [97.0299, 51.0], [99.0448, 906.0], [101.025597, 451.0], [101.059303, 142.0], [103.041801, 57.0], [113.0242, 612.0], [114.032898, 41.0], [115.037697, 148.0], [119.035896, 296.0], [131.036102, 588.0], [139.004395, 65.0], [141.021103, 38.0], [143.032394, 198.0], [145.055603, 69.0], [147.082596, 762.0], [149.042404, 46.0], [157.0168, 174.0], [159.065506, 40.0], [161.044998, 77.0], [163.061295, 507.0], [164.063202, 45.0], [165.091599, 62.0], [173.011795, 46.0], [179.053207, 65.0], [205.071198, 999.0], [227.425293, 51.0], [237.060394, 82.0], [247.085007, 172.0], [248.094696, 68.0], [439.321991, 52.0], [537.352722, 45.0], [557.388916, 41.0], [568.364624, 46.0], [585.379395, 70.0], [613.411682, 41.0], [635.388916, 46.0], [765.52301, 38.0], [1227.599487, 79.0], [1227.63916, 70.0], [1228.650391, 39.0], [1283.657593, 46.0], [1285.673218, 47.0], [1407.697998, 959.0], [1408.696899, 712.0], [1409.69104, 283.0], [1410.738403, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 964.5261 Da; putative annotation: N/A; putative formula: C49H72N8O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1143.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344788", "EXTRACTSCAN": "23249", "SCANS": "23249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2900002000-a6d8032176adb956f9b1"}, "peaks": [[85.025398, 101.0], [89.024101, 406.0], [95.009903, 85.0], [99.045197, 544.0], [101.023102, 69.0], [113.028503, 269.0], [119.035797, 673.0], [125.024498, 70.0], [131.258301, 76.0], [137.001205, 94.0], [139.005005, 107.0], [143.0466, 94.0], [149.044998, 183.0], [157.007996, 91.0], [161.045197, 501.0], [170.340103, 29.0], [175.111298, 52.0], [179.057007, 999.0], [180.051804, 48.0], [195.715302, 67.0], [221.021103, 84.0], [269.904694, 108.0], [287.118286, 76.0], [298.964294, 71.0], [300.809998, 20.0], [462.187714, 35.0], [553.036987, 45.0], [557.244019, 51.0], [593.342285, 48.0], [609.35199, 65.0], [627.395203, 63.0], [629.410889, 462.0], [630.416016, 177.0], [673.396179, 90.0], [758.19812, 44.0], [769.432312, 48.0], [783.438171, 110.0], [784.442627, 46.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 392.1482 Da; putative annotation: N/A; putative formula: C21H28O3S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344789", "EXTRACTSCAN": "23250", "SCANS": "23250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-7920010000-9f807997283ee1d5c4d9"}, "peaks": [[55.018002, 188.0], [57.0336, 261.0], [59.012699, 429.0], [69.0336, 199.0], [71.012703, 292.0], [72.992302, 747.0], [73.028397, 936.0], [75.007599, 496.0], [83.012802, 284.0], [83.049004, 183.0], [85.028198, 364.0], [87.007698, 390.0], [93.033401, 204.0], [95.048897, 190.0], [97.028198, 544.0], [99.007698, 290.0], [99.0438, 323.0], [99.925003, 180.0], [101.0233, 344.0], [107.049301, 189.0], [109.028702, 247.0], [111.007599, 296.0], [111.044098, 283.0], [113.0233, 447.0], [113.0597, 231.0], [115.0392, 196.0], [115.919701, 365.0], [116.9272, 784.0], [121.064796, 203.0], [123.044098, 379.0], [125.023598, 206.0], [125.059799, 215.0], [125.872498, 213.0], [137.059494, 250.0], [139.038803, 308.0], [143.033203, 203.0], [149.060196, 269.0], [153.054794, 241.0], [160.841202, 382.0], [162.838898, 217.0], [163.076096, 214.0], [165.055496, 273.0], [191.070801, 192.0], [193.050201, 195.0], [205.085007, 214.0], [218.919693, 237.0], [218.945206, 999.0], [269.117401, 222.0], [521.182678, 216.0], [553.187988, 818.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 180.0638 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-64_NEG:scan:1411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344790", "EXTRACTSCAN": "23251", "SCANS": "23251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-e92b3e90b520090dbf7b"}, "peaks": [[179.055405, 10.0], [189.091995, 15.0], [295.13501, 999.0], [313.146912, 44.0], [373.193512, 10.0], [429.24411, 19.0], [429.298096, 23.0], [457.203308, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of THYMIDINE (delta mass: 77.9787 Da; putative annotation: N/A; putative formula: CH4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:1264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344791", "EXTRACTSCAN": "23252", "SCANS": "23252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-5961000000-16ea294805d933c82aa1"}, "peaks": [[34.9683, 208.0], [41.995602, 521.0], [59.011902, 312.0], [61.986099, 104.0], [76.966499, 208.0], [87.007004, 89.0], [94.978897, 416.0], [96.958702, 104.0], [108.028198, 89.0], [111.006302, 104.0], [115.9403, 89.0], [117.027901, 89.0], [118.985001, 104.0], [122.069199, 89.0], [122.959, 89.0], [125.034103, 999.0], [126.613602, 89.0], [129.019104, 104.0], [130.512802, 89.0], [130.990097, 89.0], [132.995407, 104.0], [137.982895, 89.0], [140.992096, 104.0], [156.985992, 104.0], [163.031693, 208.0], [168.977905, 104.0], [172.987595, 208.0], [204.995697, 104.0], [210.016205, 104.0], [218.898407, 104.0], [223.0914, 104.0], [228.030304, 208.0], [228.990601, 89.0], [233.128494, 104.0], [239.031998, 104.0], [240.030304, 104.0], [241.083099, 104.0], [241.211899, 104.0], [258.040405, 208.0], [258.901215, 89.0], [260.869995, 89.0], [271.033997, 89.0], [273.183105, 89.0], [274.008301, 89.0], [276.15741, 89.0], [300.919098, 104.0], [301.045898, 208.0], [301.197113, 104.0], [319.056702, 104.0], [319.227509, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 154.026 Da; putative annotation: N/A; putative formula: CH7N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:5138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344792", "EXTRACTSCAN": "23253", "SCANS": "23253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7940000000-8b952b5837bedbdff396"}, "peaks": [[59.012299, 856.0], [71.0121, 999.0], [73.029999, 999.0], [78.954803, 856.0], [85.027603, 856.0], [85.998398, 856.0], [87.010101, 999.0], [99.002701, 999.0], [101.022301, 999.0], [111.020203, 856.0], [113.017799, 856.0], [131.031006, 856.0], [151.001602, 856.0], [153.025497, 856.0], [155.011993, 856.0], [161.576904, 856.0], [165.014206, 999.0], [167.040497, 856.0], [220.860397, 856.0], [223.021103, 856.0], [229.051193, 856.0], [243.049896, 856.0], [243.1595, 856.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 232.1307 Da; putative annotation: N/A; putative formula: C11H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:8302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344793", "EXTRACTSCAN": "23254", "SCANS": "23254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11y4-9702000000-d59aed2f774433aaf61f"}, "peaks": [[51.178398, 210.0], [53.418701, 205.0], [56.9268, 206.0], [59.013302, 703.0], [59.110401, 242.0], [61.625198, 216.0], [65.467102, 244.0], [66.781303, 244.0], [71.013397, 845.0], [71.031898, 218.0], [71.278503, 226.0], [71.506599, 247.0], [73.028999, 300.0], [76.243698, 282.0], [83.013496, 255.0], [85.029297, 314.0], [87.579697, 222.0], [87.918198, 294.0], [89.0242, 538.0], [91.913101, 417.0], [99.0084, 307.0], [101.024399, 999.0], [125.024399, 640.0], [134.037399, 357.0], [146.938797, 387.0], [161.0457, 796.0], [169.014603, 829.0], [190.928696, 422.0], [192.8741, 297.0], [193.050201, 415.0], [193.911606, 285.0], [212.529297, 273.0], [228.041702, 288.0], [347.171814, 945.0], [348.175415, 306.0], [389.065613, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 63.513 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH1-0803-NEG:scan:2236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344794", "EXTRACTSCAN": "23255", "SCANS": "23255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bf-0943000000-a5aa675ec0c711d39aee"}, "peaks": [[128.034103, 687.0], [143.043106, 999.0], [179.046799, 305.0], [197.065002, 213.0], [272.085602, 877.0], [288.059387, 258.0], [306.075714, 797.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 664.213 Da; putative annotation: N/A; putative formula: C31H32N6O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B5:scan:195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344795", "EXTRACTSCAN": "23256", "SCANS": "23256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-6910000110-94a80339029e1470bfd6"}, "peaks": [[71.014397, 436.0], [78.959602, 324.0], [85.029602, 659.0], [87.009399, 367.0], [101.025101, 473.0], [113.025101, 999.0], [124.512497, 362.0], [161.047195, 453.0], [172.574402, 323.0], [200.813599, 397.0], [718.223328, 355.0], [825.2771, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 544.2751 Da; putative annotation: N/A; putative formula: C25H44N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:1227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344796", "EXTRACTSCAN": "23257", "SCANS": "23257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-9600000000-aea43c2ad84318d80ffa"}, "peaks": [[55.017799, 242.0], [55.450901, 91.0], [57.033699, 111.0], [59.012901, 402.0], [59.362801, 78.0], [60.780998, 105.0], [67.5634, 77.0], [69.033699, 167.0], [70.188202, 88.0], [70.569702, 82.0], [71.012802, 451.0], [73.028397, 403.0], [75.044098, 187.0], [79.017899, 393.0], [83.012901, 573.0], [85.028503, 376.0], [85.999901, 148.0], [87.044197, 199.0], [89.023399, 723.0], [97.028702, 709.0], [99.007797, 604.0], [101.023399, 189.0], [109.028999, 182.0], [111.043999, 170.0], [113.023598, 999.0], [114.031197, 254.0], [115.0392, 268.0], [117.055099, 214.0], [125.023399, 209.0], [125.633499, 85.0], [128.010605, 168.0], [136.756607, 88.0], [139.039398, 134.0], [141.055206, 129.0], [143.034698, 593.0], [157.050201, 308.0], [159.065201, 163.0], [172.074295, 134.0], [173.044403, 134.0], [187.0616, 131.0], [193.312393, 89.0], [219.444702, 446.0], [303.163513, 93.0], [307.139893, 170.0], [421.714294, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 420.1003 Da; putative annotation: N/A; putative formula: C19H22N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344797", "EXTRACTSCAN": "23258", "SCANS": "23258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yi-3900000000-73fa1acc3747dfdcb087"}, "peaks": [[65.002296, 126.0], [65.0028, 172.0], [65.003304, 137.0], [71.012199, 126.0], [71.012802, 241.0], [71.013397, 350.0], [71.013901, 314.0], [71.014503, 192.0], [72.9925, 152.0], [72.993103, 152.0], [85.027603, 140.0], [85.028397, 293.0], [85.029099, 453.0], [85.0298, 448.0], [85.030602, 285.0], [85.031303, 133.0], [91.018402, 147.0], [91.019302, 138.0], [95.013802, 177.0], [95.014702, 155.0], [99.009102, 152.0], [113.0215, 273.0], [113.022697, 601.0], [113.023804, 957.0], [113.024902, 999.0], [113.0261, 659.0], [113.027199, 330.0], [123.042198, 147.0], [123.043503, 297.0], [123.0448, 451.0], [123.046097, 428.0], [123.047401, 268.0], [167.029602, 230.0], [167.031693, 523.0], [167.033707, 842.0], [167.035797, 907.0], [167.037796, 612.0], [167.039902, 317.0], [175.021805, 150.0], [175.024002, 234.0], [175.026199, 233.0], [175.028397, 148.0], [182.021301, 146.0], [182.023697, 443.0], [182.026001, 757.0], [182.028305, 970.0], [182.030594, 744.0], [182.033005, 434.0], [182.035294, 145.0], [193.035294, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 150.0435 Da; putative annotation: N/A; putative formula: C7H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:20_b1t2_Pbt:scan:1012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344798", "EXTRACTSCAN": "23259", "SCANS": "23259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-a7e951a4b0cf13b4fcfd"}, "peaks": [[91.029297, 20.0], [114.054802, 17.0], [116.070801, 20.0], [118.040001, 29.0], [132.056107, 11.0], [160.050995, 313.0], [161.058701, 999.0], [162.066605, 502.0], [195.111801, 11.0], [240.173096, 12.0], [250.110107, 14.0], [268.120605, 189.0], [268.20459, 11.0], [312.193115, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 430.1199 Da; putative annotation: N/A; putative formula: C21H22N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Brachy-2-434-3-S_IR02__041:scan:1964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344799", "EXTRACTSCAN": "23260", "SCANS": "23260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-1911000000-0cbfeca1a7cdee361af5"}, "peaks": [[56.865299, 110.0], [72.468399, 110.0], [74.144699, 113.0], [134.036102, 277.0], [135.028595, 678.0], [149.652298, 119.0], [193.049606, 999.0], [196.161606, 115.0], [200.3013, 127.0], [217.005798, 140.0], [311.077606, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoetharine (delta mass: 55.0133 Da; putative annotation: N/A; putative formula: CHN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001987:Neg44:scan:7980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344800", "EXTRACTSCAN": "23261", "SCANS": "23261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0190000000-29ee7e319e987404d393"}, "peaks": [[132.880005, 187.0], [177.0755, 281.0], [218.082504, 562.0], [220.126801, 999.0], [221.1371, 343.0], [226.937195, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 144.0213 Da; putative annotation: N/A; putative formula: C9H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4a-B-CC:scan:6144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344801", "EXTRACTSCAN": "23262", "SCANS": "23262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1900000000-f88ad46e97c3300cc4b7"}, "peaks": [[56.341099, 10.0], [59.012402, 17.0], [63.624699, 12.0], [85.028099, 57.0], [92.107101, 28.0], [92.112198, 17.0], [96.266197, 11.0], [96.958801, 25.0], [97.286797, 11.0], [98.954803, 67.0], [98.962502, 12.0], [101.023102, 41.0], [103.038597, 40.0], [109.797302, 13.0], [110.358498, 13.0], [113.056801, 11.0], [129.007904, 19.0], [129.018005, 544.0], [129.027893, 20.0], [130.132599, 13.0], [135.044006, 20.0], [147.016602, 28.0], [147.028793, 999.0], [160.945908, 12.0], [161.023804, 30.0], [161.977097, 13.0], [229.161499, 15.0], [309.122498, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 84.0014 Da; putative annotation: N/A; putative formula: C7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344802", "EXTRACTSCAN": "23263", "SCANS": "23263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9411000000-82ea645bc9cc94a72e53"}, "peaks": [[55.0187, 31.0], [57.034401, 83.0], [59.014, 99.0], [61.0103, 175.0], [69.034599, 286.0], [71.013901, 671.0], [71.050102, 88.0], [72.992996, 44.0], [73.029503, 161.0], [75.008698, 109.0], [78.959, 117.0], [79.957397, 23.0], [81.034599, 207.0], [83.013901, 62.0], [84.021599, 36.0], [85.010201, 92.0], [85.029602, 408.0], [87.003304, 31.0], [87.008797, 999.0], [91.460297, 35.0], [95.013802, 57.0], [96.960197, 331.0], [96.966103, 25.0], [96.969597, 74.0], [97.029503, 364.0], [99.045097, 52.0], [101.005302, 265.0], [103.040001, 80.0], [111.008904, 31.0], [113.024597, 111.0], [115.0037, 692.0], [115.040001, 32.0], [129.019699, 35.0], [133.014496, 156.0], [143.016296, 39.0], [143.034698, 231.0], [145.740799, 27.0], [157.013901, 58.0], [159.010605, 205.0], [159.047302, 32.0], [175.024796, 141.0], [187.042603, 46.0], [191.056702, 30.0], [205.034302, 30.0], [205.052704, 376.0], [217.035294, 154.0], [223.046097, 31.0], [275.007812, 33.0], [321.063599, 930.0], [321.097107, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclocurcumin (delta mass: 118.3813 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S051:scan:6813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344803", "EXTRACTSCAN": "23264", "SCANS": "23264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0149300000-365f331ac53416462ec6"}, "peaks": [[103.003098, 34.0], [134.034195, 118.0], [191.048294, 141.0], [218.051102, 301.0], [225.086197, 76.0], [267.099609, 167.0], [287.075592, 230.0], [321.088806, 183.0], [353.026001, 128.0], [367.110291, 999.0], [369.115601, 291.0], [484.113403, 448.0], [485.041687, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 84.0232 Da; putative annotation: N/A; putative formula: C3H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_16_HILICneg:scan:14258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344804", "EXTRACTSCAN": "23265", "SCANS": "23265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4901000000-7d937f0a4822be2bc5b9"}, "peaks": [[59.014, 492.0], [60.478901, 274.0], [86.984901, 287.0], [89.024597, 523.0], [101.024696, 513.0], [103.065804, 300.0], [113.024803, 929.0], [161.046707, 999.0], [179.054901, 384.0], [188.239105, 336.0], [383.124512, 630.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 532.1657 Da; putative annotation: N/A; putative formula: C23H29N6O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344805", "EXTRACTSCAN": "23266", "SCANS": "23266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4972001000-53657c95aa7ae5b93b07"}, "peaks": [[58.029099, 204.0], [58.689098, 245.0], [59.012501, 254.0], [61.509201, 218.0], [71.012497, 251.0], [74.347397, 186.0], [85.028503, 239.0], [89.0233, 354.0], [101.023399, 475.0], [102.9161, 194.0], [104.508003, 182.0], [113.0233, 312.0], [131.033905, 205.0], [136.590393, 208.0], [149.520004, 194.0], [152.412292, 186.0], [154.740494, 199.0], [157.197495, 195.0], [161.044495, 308.0], [164.9039, 194.0], [170.045105, 242.0], [183.105194, 195.0], [193.071198, 496.0], [220.906799, 547.0], [220.922897, 999.0], [220.934692, 366.0], [220.944199, 395.0], [220.953903, 445.0], [234.115494, 268.0], [266.362701, 232.0], [306.5159, 206.0], [333.571014, 210.0], [355.125, 376.0], [370.439301, 206.0], [385.260315, 226.0], [476.489197, 220.0], [478.056885, 199.0], [649.373413, 239.0], [679.230591, 515.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 46.0198 Da; putative annotation: N/A; putative formula: C5H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_AAM_S3_W1:scan:667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344806", "EXTRACTSCAN": "23267", "SCANS": "23267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-4900000000-03153159f595de457472"}, "peaks": [[66.034798, 761.0], [80.9189, 163.0], [100.024696, 393.0], [110.0634, 127.0], [122.059402, 133.0], [126.093002, 271.0], [150.057098, 999.0], [168.066101, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 59.0258 Da; putative annotation: N/A; putative formula: C2H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run297:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344807", "EXTRACTSCAN": "23268", "SCANS": "23268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9560000000-4f5478f67ce49af65c5d"}, "peaks": [[57.753399, 24.0], [59.013699, 999.0], [59.015598, 61.0], [69.987099, 20.0], [71.013802, 367.0], [71.844299, 17.0], [72.993202, 20.0], [73.029503, 47.0], [83.013901, 20.0], [85.029503, 92.0], [87.008797, 21.0], [87.045197, 27.0], [89.024399, 421.0], [93.151199, 18.0], [94.516197, 20.0], [95.013901, 43.0], [96.4804, 16.0], [99.045197, 42.0], [101.024399, 264.0], [113.024498, 185.0], [117.055801, 115.0], [119.035004, 305.0], [131.0354, 44.0], [143.035294, 23.0], [147.903397, 36.0], [147.912506, 55.0], [147.922501, 66.0], [147.931396, 41.0], [147.940796, 37.0], [149.0457, 27.0], [149.860703, 18.0], [173.497192, 26.0], [179.041595, 19.0], [179.056396, 33.0], [179.251602, 19.0], [183.382904, 17.0], [202.078796, 760.0], [202.095993, 160.0], [202.100601, 108.0], [202.113907, 34.0], [279.090912, 34.0], [279.108612, 523.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 360.105 Da; putative annotation: N/A; putative formula: C28H12N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run795:scan:5019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344808", "EXTRACTSCAN": "23269", "SCANS": "23269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2209000000-eba6802cd86d788264fc"}, "peaks": [[59.013199, 71.0], [71.013397, 91.0], [72.992798, 16.0], [85.029198, 14.0], [89.024101, 108.0], [101.0243, 94.0], [113.024498, 58.0], [119.035004, 53.0], [153.055801, 23.0], [179.034393, 20.0], [359.098297, 999.0], [541.177917, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 120.0386 Da; putative annotation: N/A; putative formula: H4N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344809", "EXTRACTSCAN": "23270", "SCANS": "23270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-2129100000-532fa99f864364ab4054"}, "peaks": [[55.674702, 78.0], [59.014099, 227.0], [71.014099, 122.0], [73.328697, 71.0], [91.0215, 74.0], [95.764, 79.0], [95.825302, 73.0], [101.024597, 97.0], [113.025703, 101.0], [167.035706, 234.0], [209.046204, 368.0], [236.974197, 88.0], [239.059006, 153.0], [247.015396, 109.0], [272.847412, 73.0], [315.087708, 280.0], [327.088104, 106.0], [357.099915, 949.0], [387.107513, 999.0], [391.109985, 410.0], [433.117401, 83.0], [441.139313, 208.0], [477.215607, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yaequinolon (delta mass: 17.0188 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:6462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344810", "EXTRACTSCAN": "23271", "SCANS": "23271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0003900000-2d34e8c8d87f1693d724"}, "peaks": [[130.089294, 176.0], [207.077103, 222.0], [314.206085, 182.0], [334.126312, 376.0], [353.108612, 290.0], [430.201813, 640.0], [447.210205, 435.0], [465.205505, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin///(-)-citrinin CollisionEnergy:102040 (delta mass: 203.8508 Da; putative annotation: N/A; putative formula: CH2P2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_Blank02:scan:401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344811", "EXTRACTSCAN": "23272", "SCANS": "23272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-6997910f8b81d8342432"}, "peaks": [[112.980698, 733.0], [112.985703, 980.0], [112.987396, 999.0], [112.989098, 866.0], [113.855598, 228.0], [137.317795, 95.0], [137.511505, 95.0], [154.975006, 952.0], [180.9702, 305.0], [180.972305, 647.0], [248.961304, 676.0], [249.081604, 200.0], [249.962708, 761.0], [250.246597, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 198.0683 Da; putative annotation: N/A; putative formula: C13H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:3719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344812", "EXTRACTSCAN": "23273", "SCANS": "23273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-4951000000-14b26103cc5568e892d8"}, "peaks": [[57.033401, 58.0], [59.012501, 127.0], [71.012497, 118.0], [72.991501, 35.0], [75.007301, 67.0], [85.028099, 217.0], [85.561096, 31.0], [87.007301, 99.0], [90.204002, 35.0], [95.012802, 53.0], [99.008003, 82.0], [113.023102, 224.0], [113.691803, 46.0], [159.0289, 95.0], [173.059494, 87.0], [177.017899, 58.0], [184.096802, 54.0], [192.042007, 788.0], [193.049805, 674.0], [200.047607, 98.0], [215.070801, 999.0], [215.0914, 67.0], [239.123993, 37.0], [247.023102, 109.0], [391.062897, 273.0], [391.106201, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 430.1448 Da; putative annotation: N/A; putative formula: C19H26O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096850_n:scan:720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344813", "EXTRACTSCAN": "23274", "SCANS": "23274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zi-9700000000-b76753f79402acb31dc7"}, "peaks": [[53.837002, 126.0], [54.2029, 137.0], [54.786701, 129.0], [59.012501, 825.0], [67.670898, 162.0], [71.012299, 820.0], [77.5196, 153.0], [84.860703, 155.0], [85.028198, 173.0], [87.042801, 153.0], [88.238998, 171.0], [88.472198, 152.0], [89.023003, 999.0], [90.103798, 154.0], [99.007401, 325.0], [101.023201, 365.0], [113.023003, 754.0], [119.0336, 420.0], [125.022903, 328.0], [131.033905, 480.0], [131.070099, 920.0], [143.034195, 223.0], [177.817505, 162.0], [191.057205, 356.0], [366.707489, 189.0], [417.994293, 203.0], [546.506226, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 282.2573 Da; putative annotation: N/A; putative formula: C18H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.366000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097148_n:scan:1714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344814", "EXTRACTSCAN": "23275", "SCANS": "23275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9353406000-bb1e583dbdbed820b23b"}, "peaks": [[54.059799, 80.0], [54.687599, 83.0], [59.012299, 220.0], [60.162601, 84.0], [60.285198, 89.0], [61.277802, 79.0], [71.012199, 303.0], [78.041801, 92.0], [83.441803, 108.0], [85.027802, 109.0], [89.023003, 111.0], [101.022797, 265.0], [113.023102, 152.0], [165.752594, 121.0], [238.636795, 100.0], [244.939896, 100.0], [294.266693, 118.0], [299.259705, 493.0], [313.239288, 152.0], [313.279388, 108.0], [338.998688, 112.0], [371.318207, 137.0], [419.694611, 107.0], [461.311707, 505.0], [623.367371, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 94.0177 Da; putative annotation: URACIL; putative formula: C4H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344815", "EXTRACTSCAN": "23276", "SCANS": "23276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-3920000000-a9eab90f1c8146f929f7"}, "peaks": [[52.698002, 28.0], [59.012402, 52.0], [60.0191, 30.0], [70.556297, 27.0], [71.012497, 167.0], [71.042198, 27.0], [74.799896, 28.0], [78.957497, 77.0], [79.956001, 37.0], [93.044403, 48.0], [95.012901, 30.0], [96.958801, 293.0], [98.8116, 32.0], [100.002502, 52.0], [103.002098, 49.0], [109.039299, 113.0], [110.023399, 96.0], [111.011597, 62.0], [111.0187, 999.0], [111.026497, 44.0], [124.014099, 55.0], [135.176895, 35.0], [137.0345, 120.0], [155.044907, 172.0], [167.019897, 445.0], [195.838898, 31.0], [207.011795, 45.0], [207.051102, 250.0], [210.991699, 36.0], [287.045105, 189.0], [287.089294, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABITOL (delta mass: 13.0035 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "164.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D198_NEG:scan:1233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344816", "EXTRACTSCAN": "23277", "SCANS": "23277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir3-6900000000-91204f36b78d6463f508"}, "peaks": [[59.083302, 238.0], [66.2211, 213.0], [66.8237, 216.0], [69.320503, 195.0], [69.601501, 210.0], [69.728798, 221.0], [71.013397, 333.0], [72.044899, 250.0], [75.305496, 210.0], [76.864799, 208.0], [83.730499, 234.0], [92.050102, 444.0], [93.034203, 540.0], [101.023903, 303.0], [102.027199, 522.0], [107.301003, 248.0], [107.615402, 235.0], [118.414902, 227.0], [120.0448, 662.0], [127.570801, 236.0], [133.047302, 253.0], [148.751205, 235.0], [148.794205, 226.0], [148.807404, 195.0], [155.983093, 230.0], [163.838806, 999.0], [164.064407, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1222.5301 Da; putative annotation: N/A; putative formula: C60H86N8O11S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1401.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C7_GC7_01_3117:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344817", "EXTRACTSCAN": "23278", "SCANS": "23278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-2932000010-27f7de2e15b88b6ce4dd"}, "peaks": [[85.0299, 342.0], [87.009697, 275.0], [89.023598, 366.0], [99.011703, 214.0], [101.025803, 651.0], [103.0466, 128.0], [109.030403, 177.0], [113.026703, 999.0], [115.039001, 129.0], [119.036003, 293.0], [125.023399, 299.0], [127.037201, 353.0], [139.0345, 151.0], [143.038498, 576.0], [155.031296, 154.0], [161.045197, 332.0], [163.060104, 567.0], [167.041794, 160.0], [179.056, 135.0], [205.072495, 347.0], [211.066498, 140.0], [231.079697, 145.0], [247.086105, 339.0], [271.082214, 144.0], [381.22879, 127.0], [527.283325, 126.0], [561.289612, 181.0], [689.352722, 191.0], [707.336914, 180.0], [835.401184, 258.0], [853.409729, 288.0], [854.401001, 151.0], [963.43573, 131.0], [981.457581, 264.0], [1023.4505, 163.0], [1065.478638, 216.0], [1083.481567, 129.0], [1107.464844, 209.0], [1125.517822, 119.0], [1151.519287, 140.0], [1194.562378, 141.0], [1211.538452, 182.0], [1253.545044, 287.0], [1254.542969, 115.0], [1295.58606, 176.0], [1296.554199, 137.0], [1313.571655, 178.0], [1314.573242, 211.0], [1355.587891, 644.0], [1356.58374, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 93.9372 Da; putative annotation: N/A; putative formula: O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S1-0803-NEG:scan:4270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344818", "EXTRACTSCAN": "23279", "SCANS": "23279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-d853ca523283ad613b20"}, "peaks": [[59.014198, 999.0], [72.993797, 494.0], [85.0299, 533.0], [95.015404, 141.0], [110.935402, 228.0], [110.9431, 913.0], [113.021797, 538.0], [113.028702, 607.0], [115.001198, 155.0], [117.017799, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 623.4657 Da; putative annotation: N/A; putative formula: C38H61N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.564000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-GM_n:scan:4657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344819", "EXTRACTSCAN": "23280", "SCANS": "23280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f76-8971200000-7d466987068d29bf4e83"}, "peaks": [[78.958397, 71.0], [83.013, 109.0], [84.044296, 36.0], [87.007896, 999.0], [88.010902, 40.0], [89.023804, 112.0], [100.039902, 34.0], [101.023598, 151.0], [109.028702, 46.0], [112.039299, 58.0], [113.023697, 143.0], [119.0345, 83.0], [126.055298, 77.0], [138.055405, 66.0], [142.0504, 161.0], [150.055206, 44.0], [154.0504, 219.0], [166.600006, 36.0], [168.066299, 60.0], [170.045807, 102.0], [179.055801, 49.0], [180.065994, 57.0], [209.905502, 35.0], [249.423096, 38.0], [265.254211, 84.0], [290.087891, 934.0], [291.091187, 105.0], [303.233887, 40.0], [305.05011, 97.0], [327.970612, 34.0], [401.246613, 326.0], [419.258087, 55.0], [581.180481, 69.0], [592.564392, 42.0], [848.083374, 46.0], [912.537476, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 72.0195 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344820", "EXTRACTSCAN": "23281", "SCANS": "23281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3709000000-d5d361df0ace060f396b"}, "peaks": [[59.012798, 99.0], [71.012703, 73.0], [75.743202, 49.0], [89.0233, 234.0], [101.0233, 138.0], [113.023399, 152.0], [114.817596, 69.0], [128.034393, 252.0], [131.033798, 172.0], [149.045303, 69.0], [176.103195, 58.0], [185.055893, 58.0], [222.143707, 83.0], [317.146698, 999.0], [317.185791, 114.0], [389.166687, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 356.2925 Da; putative annotation: N/A; putative formula: C21H40O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:12528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344821", "EXTRACTSCAN": "23282", "SCANS": "23282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-9610100000-84ba8ae43e52c97faeb8"}, "peaks": [[53.669102, 152.0], [55.2113, 183.0], [55.401001, 165.0], [59.013199, 466.0], [59.034401, 151.0], [61.987701, 180.0], [68.539803, 151.0], [70.656998, 143.0], [71.013199, 700.0], [73.0289, 238.0], [77.667603, 162.0], [81.6511, 159.0], [85.029099, 488.0], [89.024002, 335.0], [100.605698, 172.0], [101.0242, 999.0], [112.985497, 603.0], [113.0243, 290.0], [132.1297, 185.0], [161.045197, 337.0], [164.600403, 233.0], [212.357407, 211.0], [217.6884, 252.0], [281.770813, 184.0], [369.404907, 221.0], [491.358093, 520.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 192.1157 Da; putative annotation: N/A; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_081:scan:3297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344822", "EXTRACTSCAN": "23283", "SCANS": "23283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9510000000-5bae8665098aad3e6b5e"}, "peaks": [[57.033501, 782.0], [59.012798, 999.0], [71.013298, 262.0], [71.049301, 297.0], [72.992302, 443.0], [73.028198, 561.0], [79.957397, 185.0], [80.420898, 164.0], [83.049103, 345.0], [85.028397, 398.0], [87.0075, 614.0], [87.044197, 403.0], [89.023697, 216.0], [95.049103, 235.0], [96.959297, 232.0], [97.028801, 229.0], [97.064499, 324.0], [99.006897, 193.0], [99.044601, 173.0], [109.064903, 306.0], [111.007698, 208.0], [111.044296, 236.0], [111.079697, 180.0], [113.022903, 436.0], [113.058701, 242.0], [121.063698, 207.0], [123.042603, 177.0], [123.080399, 276.0], [125.060303, 333.0], [135.080795, 258.0], [139.074707, 281.0], [149.094406, 202.0], [151.112396, 273.0], [161.097794, 188.0], [165.091202, 197.0], [191.106201, 239.0], [219.174805, 421.0], [237.187302, 250.0], [263.163696, 321.0], [281.17099, 271.0], [325.168091, 216.0], [369.169189, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 202.025 Da; putative annotation: N/A; putative formula: C5H7N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:47_b2t4_Pbt:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344823", "EXTRACTSCAN": "23284", "SCANS": "23284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1917000000-a5deff13d4f07bd2f53d"}, "peaks": [[59.435101, 22.0], [60.605598, 23.0], [61.473598, 22.0], [61.688099, 22.0], [71.225998, 21.0], [75.029602, 22.0], [80.776703, 23.0], [99.248901, 26.0], [100.5485, 22.0], [106.041603, 24.0], [112.570396, 26.0], [123.0924, 24.0], [130.086197, 43.0], [135.0448, 72.0], [146.3396, 27.0], [147.0448, 178.0], [156.226501, 23.0], [164.070999, 999.0], [209.097305, 44.0], [225.092194, 81.0], [298.110596, 127.0], [302.079803, 177.0], [320.090393, 967.0], [338.089294, 86.0], [366.083191, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 90.0472 Da; putative annotation: N/A; putative formula: C7H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344824", "EXTRACTSCAN": "23285", "SCANS": "23285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yr-9810100000-f1b9440c856ba3c0d543"}, "peaks": [[57.033501, 364.0], [59.013, 694.0], [71.012802, 403.0], [72.992104, 899.0], [73.028503, 781.0], [75.007797, 741.0], [81.0336, 276.0], [83.013, 174.0], [83.049202, 251.0], [85.028603, 631.0], [87.007797, 562.0], [87.0439, 233.0], [89.023399, 267.0], [95.049301, 261.0], [97.028297, 509.0], [99.007797, 255.0], [99.044098, 497.0], [101.023201, 359.0], [107.048698, 200.0], [109.028702, 302.0], [111.044197, 456.0], [113.023399, 481.0], [113.0597, 193.0], [115.038803, 296.0], [121.065002, 194.0], [123.044296, 325.0], [123.081299, 160.0], [125.023499, 178.0], [125.060204, 330.0], [127.039101, 299.0], [135.044098, 280.0], [137.059799, 464.0], [139.074905, 173.0], [141.054901, 355.0], [143.034103, 167.0], [151.039703, 178.0], [151.075897, 185.0], [153.054703, 301.0], [163.076202, 284.0], [167.070602, 282.0], [175.076202, 206.0], [179.069901, 168.0], [193.086197, 193.0], [195.065399, 230.0], [205.087204, 180.0], [219.605392, 999.0], [395.128601, 214.0], [399.124603, 215.0], [431.137512, 653.0], [431.189789, 629.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 188.0493 Da; putative annotation: N/A; putative formula: C12H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P29:scan:1107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344825", "EXTRACTSCAN": "23286", "SCANS": "23286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0659000000-52c83a550e99a29706e8"}, "peaks": [[101.0252, 541.0], [113.018898, 479.0], [113.024002, 877.0], [131.051804, 613.0], [143.035995, 667.0], [145.0345, 508.0], [162.049805, 596.0], [164.0728, 390.0], [169.035294, 642.0], [187.036606, 575.0], [187.038803, 634.0], [187.040894, 621.0], [187.043106, 399.0], [187.043106, 554.0], [187.043106, 583.0], [205.055496, 495.0], [232.060104, 348.0], [235.020203, 432.0], [247.058304, 995.0], [247.063293, 588.0], [247.063293, 684.0], [247.065796, 785.0], [248.068405, 609.0], [277.065186, 642.0], [277.075806, 483.0], [279.05249, 550.0], [289.076385, 332.0], [307.084991, 625.0], [307.087708, 562.0], [307.087708, 693.0], [311.615295, 269.0], [321.006104, 411.0], [321.034607, 516.0], [367.082886, 353.0], [367.082886, 420.0], [367.085999, 466.0], [367.101196, 248.0], [367.101196, 999.0], [367.104309, 437.0], [367.104309, 504.0], [367.104309, 600.0], [367.104309, 831.0], [367.1073, 432.0], [367.1073, 554.0], [367.110291, 285.0], [367.110291, 466.0], [367.110291, 819.0], [367.113403, 319.0], [367.113403, 332.0], [367.113403, 588.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 76.0213 Da; putative annotation: N/A; putative formula: H4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344826", "EXTRACTSCAN": "23287", "SCANS": "23287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-3900000000-c534b4489622c1dea78f"}, "peaks": [[54.2435, 64.0], [56.348, 66.0], [59.0131, 230.0], [59.670399, 64.0], [65.589798, 66.0], [68.097298, 69.0], [72.693604, 60.0], [73.289703, 61.0], [76.015099, 63.0], [76.7491, 63.0], [83.299103, 66.0], [89.024002, 334.0], [89.026604, 80.0], [93.034302, 362.0], [101.0242, 592.0], [101.448402, 70.0], [106.056801, 79.0], [109.205704, 71.0], [111.008797, 205.0], [111.045097, 283.0], [119.034897, 818.0], [133.014206, 204.0], [155.035004, 102.0], [169.5298, 80.0], [172.186096, 73.0], [173.045395, 999.0], [174.049301, 83.0], [191.056793, 111.0], [272.590088, 84.0], [301.670502, 77.0], [307.553406, 74.0], [342.252686, 91.0], [359.966003, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 94.0333 Da; putative annotation: N/A; putative formula: C6H7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344827", "EXTRACTSCAN": "23288", "SCANS": "23288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rb-9820000000-91a138bf7268ab1d8e76"}, "peaks": [[59.012901, 999.0], [60.171001, 239.0], [68.035004, 236.0], [71.012901, 466.0], [72.992203, 620.0], [73.028603, 297.0], [74.475502, 288.0], [79.956596, 424.0], [80.964401, 623.0], [83.949501, 233.0], [85.028702, 825.0], [86.024101, 235.0], [87.007797, 578.0], [89.575996, 243.0], [96.959099, 928.0], [98.094597, 263.0], [99.007896, 485.0], [100.039398, 353.0], [107.0494, 243.0], [110.023804, 271.0], [111.044502, 244.0], [112.039597, 331.0], [113.023598, 470.0], [116.927902, 612.0], [123.044502, 359.0], [124.039597, 394.0], [129.0186, 268.0], [134.815506, 245.0], [139.917496, 241.0], [143.034195, 286.0], [150.055405, 401.0], [153.147003, 265.0], [159.080994, 282.0], [161.060303, 262.0], [161.096695, 265.0], [165.055496, 258.0], [165.066498, 257.0], [170.044998, 241.0], [173.096695, 256.0], [187.075897, 296.0], [210.052399, 478.0], [210.062698, 503.0], [227.106796, 382.0], [229.123001, 290.0], [259.983185, 252.0], [271.098694, 290.0], [303.506714, 417.0], [315.124695, 287.0], [420.14209, 314.0], [421.116089, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 87.0079 Da; putative annotation: N/A; putative formula: CHN3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P75:scan:21889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344828", "EXTRACTSCAN": "23289", "SCANS": "23289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-0890000000-8cdafef571e5a810bf96"}, "peaks": [[130.009705, 654.0], [153.523499, 362.0], [154.948303, 356.0], [169.053802, 748.0], [169.055893, 356.0], [170.003494, 514.0], [170.032501, 532.0], [170.268799, 222.0], [170.592407, 146.0], [170.679596, 280.0], [172.039902, 724.0], [172.137894, 467.0], [173.998398, 584.0], [173.998398, 730.0], [185.003601, 561.0], [185.012299, 596.0], [185.016602, 58.0], [185.479401, 315.0], [185.901596, 234.0], [186.038193, 537.0], [187.954697, 58.0], [211.030304, 660.0], [213.038696, 970.0], [213.0457, 275.0], [215.026306, 514.0], [255.008606, 719.0], [255.021301, 310.0], [257.022186, 397.0], [257.027313, 164.0], [257.035004, 485.0], [257.035004, 561.0], [257.037506, 234.0], [257.037506, 310.0], [257.037506, 374.0], [257.037506, 771.0], [257.037506, 999.0], [257.0401, 339.0], [257.0401, 397.0], [257.052795, 368.0], [257.055389, 421.0], [257.180206, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 146.1104 Da; putative annotation: N/A; putative formula: C11H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344829", "EXTRACTSCAN": "23290", "SCANS": "23290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-7906000000-119b6d821316c62fa673"}, "peaks": [[51.4585, 18.0], [55.513699, 21.0], [58.401001, 22.0], [59.012901, 409.0], [59.015701, 30.0], [63.390999, 25.0], [71.013, 253.0], [72.992302, 53.0], [73.028702, 24.0], [74.024002, 94.0], [85.0289, 106.0], [89.023903, 192.0], [95.067902, 27.0], [99.925499, 74.0], [101.024399, 75.0], [101.590202, 23.0], [109.029404, 30.0], [115.920898, 53.0], [140.071899, 64.0], [143.107407, 452.0], [156.139008, 552.0], [194.103302, 251.0], [198.149597, 37.0], [240.160095, 80.0], [242.175995, 52.0], [252.386703, 29.0], [302.197906, 71.0], [320.207886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 22.9801 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:1998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344830", "EXTRACTSCAN": "23291", "SCANS": "23291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-d2e4b242abba559519ee"}, "peaks": [[76.019501, 140.0], [79.957603, 142.0], [104.014503, 104.0], [106.066498, 433.0], [130.992905, 131.0], [134.025208, 297.0], [134.061493, 999.0], [141.988403, 109.0], [163.028305, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Amino-1-(2-amino-3-hydroxyphenyl)propan-1-one (delta mass: 27.0002 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:5347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344831", "EXTRACTSCAN": "23292", "SCANS": "23292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-71d2a3be5ae5b65b975b"}, "peaks": [[59.014, 12.0], [79.957603, 186.0], [80.965401, 180.0], [81.9534, 17.0], [107.037903, 12.0], [113.021202, 25.0], [123.082001, 15.0], [135.033203, 22.0], [135.045807, 16.0], [143.011902, 56.0], [161.022598, 12.0], [163.018097, 404.0], [163.051804, 30.0], [163.076996, 70.0], [163.088104, 63.0], [163.113205, 27.0], [164.059601, 34.0], [165.092804, 10.0], [179.083099, 999.0], [187.018402, 12.0], [187.078003, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 118.0418 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:5288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344832", "EXTRACTSCAN": "23293", "SCANS": "23293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4911000000-5266eca7426ab5cfb945"}, "peaks": [[52.999699, 81.0], [59.013599, 119.0], [63.147202, 102.0], [67.237198, 99.0], [68.973503, 109.0], [72.992897, 228.0], [85.029404, 184.0], [92.062202, 107.0], [103.003098, 142.0], [113.024498, 703.0], [114.555199, 113.0], [131.035004, 143.0], [141.1828, 107.0], [193.035202, 999.0], [231.067001, 267.0], [243.135101, 132.0], [311.116486, 142.0], [311.151215, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 146.0584 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep2:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344833", "EXTRACTSCAN": "23294", "SCANS": "23294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9643000000-3fd2fde2e09afb9c3da3"}, "peaks": [[59.013302, 328.0], [68.110199, 310.0], [71.013496, 220.0], [72.992798, 77.0], [73.029297, 126.0], [75.008499, 66.0], [80.965103, 190.0], [83.013702, 72.0], [85.029404, 364.0], [87.008698, 999.0], [89.024399, 198.0], [96.875, 90.0], [97.029701, 88.0], [99.045403, 74.0], [101.024597, 212.0], [107.0504, 74.0], [109.029701, 69.0], [111.009003, 96.0], [113.024498, 166.0], [123.045403, 79.0], [124.040497, 90.0], [127.040199, 78.0], [129.019501, 282.0], [129.056, 67.0], [131.035202, 72.0], [143.035004, 162.0], [163.061295, 229.0], [177.019806, 84.0], [177.056107, 126.0], [177.076797, 285.0], [178.087296, 146.0], [179.082901, 71.0], [203.071793, 78.0], [203.082993, 72.0], [203.119202, 88.0], [221.046005, 77.0], [221.093506, 184.0], [221.129807, 125.0], [223.072601, 70.0], [247.109406, 150.0], [263.114197, 79.0], [265.036102, 79.0], [265.071198, 179.0], [265.083313, 202.0], [265.119904, 350.0], [309.027588, 215.0], [309.061493, 143.0], [309.075012, 181.0], [309.107391, 670.0], [309.12149, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 113.9923 Da; putative annotation: N/A; putative formula: H-2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344834", "EXTRACTSCAN": "23295", "SCANS": "23295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-7619040000-f4a227364507d0517d8c"}, "peaks": [[59.012299, 408.0], [69.0112, 68.0], [71.012299, 283.0], [73.028099, 82.0], [74.428497, 72.0], [85.027702, 87.0], [89.023003, 311.0], [101.023003, 460.0], [112.9841, 224.0], [113.023102, 218.0], [117.535896, 72.0], [119.033401, 139.0], [222.728806, 70.0], [232.415802, 79.0], [270.557098, 74.0], [341.1409, 122.0], [344.127106, 101.0], [359.150208, 999.0], [381.13089, 385.0], [443.282501, 77.0], [521.203674, 558.0], [543.185913, 137.0], [575.60968, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 147.0539 Da; putative annotation: N/A; putative formula: C6H13NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D89_NEG:scan:1676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344835", "EXTRACTSCAN": "23296", "SCANS": "23296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-1920000000-53b979f9f7756cf0d21c"}, "peaks": [[66.034302, 11.0], [70.029198, 15.0], [71.013298, 98.0], [73.028999, 15.0], [74.024101, 19.0], [82.029198, 12.0], [84.044899, 35.0], [85.028702, 26.0], [89.023903, 71.0], [91.054703, 76.0], [94.029198, 97.0], [98.024101, 19.0], [101.023804, 66.0], [104.034698, 13.0], [105.0186, 32.0], [105.070099, 16.0], [109.0289, 20.0], [116.034401, 50.0], [116.049896, 22.0], [117.070297, 87.0], [118.065498, 350.0], [119.033897, 22.0], [119.0494, 93.0], [124.039597, 14.0], [132.0811, 18.0], [141.070099, 74.0], [142.065201, 21.0], [144.080994, 811.0], [146.044998, 330.0], [147.044296, 49.0], [148.799805, 11.0], [149.053497, 11.0], [149.059906, 167.0], [156.080994, 26.0], [158.096603, 91.0], [159.080505, 18.0], [160.075897, 14.0], [162.091293, 23.0], [164.070801, 125.0], [166.065201, 26.0], [168.080902, 103.0], [172.075897, 23.0], [173.4702, 17.0], [174.091599, 112.0], [186.0914, 999.0], [204.101898, 16.0], [206.081299, 984.0], [228.102707, 39.0], [282.133392, 209.0], [326.122711, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 89.9951 Da; putative annotation: N/A; putative formula: C2H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:3241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344836", "EXTRACTSCAN": "23297", "SCANS": "23297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8970000000-32d3fe68ea1002661555"}, "peaks": [[55.017799, 337.0], [57.002102, 108.0], [57.0355, 307.0], [59.014301, 661.0], [71.014603, 40.0], [72.991898, 61.0], [73.028702, 82.0], [75.010696, 207.0], [85.028999, 800.0], [101.0252, 288.0], [111.009102, 352.0], [115.044403, 205.0], [129.019806, 760.0], [135.010498, 111.0], [135.026794, 111.0], [143.038895, 171.0], [147.026901, 406.0], [179.119202, 256.0], [205.035202, 992.0], [222.367798, 285.0], [223.045303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 168.9361 Da; putative annotation: N/A; putative formula: H2N3O2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S2_W1:scan:668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344837", "EXTRACTSCAN": "23298", "SCANS": "23298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-1900000000-2d18d3dc6581ac9108b2"}, "peaks": [[78.918701, 706.0], [80.916901, 76.0], [108.045799, 56.0], [111.016998, 24.0], [113.026199, 41.0], [121.053902, 157.0], [122.060303, 438.0], [135.031097, 85.0], [138.055298, 231.0], [150.055801, 999.0], [166.051193, 327.0], [168.066803, 964.0], [168.088303, 50.0], [169.097198, 170.0], [177.046997, 41.0], [187.088303, 32.0], [249.135803, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 144.0571 Da; putative annotation: N/A; putative formula: C10H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_F1:scan:839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344838", "EXTRACTSCAN": "23299", "SCANS": "23299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-7901300000-8a4773342d992f2b7329"}, "peaks": [[59.0131, 367.0], [65.718201, 190.0], [71.013298, 305.0], [73.0289, 264.0], [85.007202, 264.0], [85.0289, 371.0], [89.024002, 275.0], [101.0242, 613.0], [139.420105, 255.0], [161.061096, 437.0], [165.092194, 901.0], [171.103607, 378.0], [327.145599, 506.0], [459.1875, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 339.1474 Da; putative annotation: N/A; putative formula: C13H29N3OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G3:scan:936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344839", "EXTRACTSCAN": "23300", "SCANS": "23300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9824100000-6f2de23454a74f0e38df"}, "peaks": [[54.07, 147.0], [58.2696, 159.0], [59.013401, 280.0], [69.244598, 200.0], [71.013199, 350.0], [75.699501, 177.0], [85.929703, 176.0], [89.024101, 284.0], [91.918198, 374.0], [100.709198, 192.0], [101.024399, 645.0], [109.043503, 228.0], [113.025101, 245.0], [124.310402, 194.0], [142.294403, 187.0], [161.046997, 242.0], [233.744202, 204.0], [290.152405, 200.0], [292.141998, 259.0], [313.14389, 999.0], [475.199493, 445.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 242.0364 Da; putative annotation: N/A; putative formula: C9H10N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:3578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344840", "EXTRACTSCAN": "23301", "SCANS": "23301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6921000000-05753e5dd7ffd0ffebfb"}, "peaks": [[44.995399, 223.0], [59.012001, 335.0], [71.010498, 446.0], [73.029602, 112.0], [80.919502, 112.0], [81.507202, 96.0], [85.0298, 335.0], [87.003098, 335.0], [89.020302, 728.0], [95.007698, 96.0], [97.025101, 112.0], [99.009201, 96.0], [100.0411, 96.0], [101.023201, 223.0], [104.255203, 96.0], [105.0243, 96.0], [111.006401, 112.0], [113.026199, 999.0], [119.034103, 446.0], [126.988701, 112.0], [129.003204, 112.0], [131.036804, 112.0], [141.017197, 112.0], [147.029495, 223.0], [149.042099, 112.0], [153.012604, 112.0], [155.020004, 112.0], [159.031693, 112.0], [161.051407, 223.0], [164.998993, 112.0], [174.993393, 112.0], [179.052795, 335.0], [181.000702, 112.0], [200.024002, 112.0], [201.037003, 112.0], [211.0215, 112.0], [213.020798, 112.0], [225.058395, 112.0], [255.030899, 96.0], [261.047089, 112.0], [263.756195, 96.0], [271.034088, 112.0], [273.053009, 223.0], [295.043488, 96.0], [301.045898, 223.0], [315.060394, 96.0], [316.989105, 96.0], [339.330902, 96.0], [362.963287, 112.0], [421.309814, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 140.0107 Da; putative annotation: N/A; putative formula: C6H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:2664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344841", "EXTRACTSCAN": "23302", "SCANS": "23302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1930000000-517af618187e05eed848"}, "peaks": [[78.966698, 48.0], [82.028297, 205.0], [93.033203, 77.0], [98.0233, 61.0], [100.039001, 23.0], [107.048897, 21.0], [110.023399, 424.0], [111.031601, 29.0], [113.023003, 129.0], [119.049103, 36.0], [121.028, 50.0], [123.043999, 26.0], [126.018501, 22.0], [128.033997, 37.0], [133.028397, 53.0], [133.052094, 132.0], [134.059906, 999.0], [135.044296, 30.0], [138.031097, 20.0], [142.049805, 43.0], [145.064697, 24.0], [147.0439, 58.0], [148.039505, 25.0], [154.013504, 20.0], [162.054398, 31.0], [164.070602, 82.0], [172.039398, 29.0], [173.059601, 40.0], [177.054794, 30.0], [180.065796, 20.0], [184.075699, 41.0], [186.0401, 90.0], [186.091293, 24.0], [188.070297, 38.0], [202.086899, 39.0], [204.066193, 24.0], [204.101807, 37.0], [206.044403, 37.0], [207.028595, 27.0], [216.066299, 198.0], [230.081802, 39.0], [246.076996, 117.0], [248.055603, 28.0], [248.092896, 95.0], [250.072296, 49.0], [251.055206, 33.0], [274.072113, 45.0], [292.053711, 107.0], [292.083588, 117.0], [292.119904, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 420.1673 Da; putative annotation: N/A; putative formula: C21H16N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089834:MS30_20190912_Patric_08:scan:252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344842", "EXTRACTSCAN": "23303", "SCANS": "23303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6901000000-aaae6fa03aa47bf59f81"}, "peaks": [[59.011902, 397.0], [66.738899, 44.0], [71.0121, 357.0], [73.027603, 52.0], [80.060097, 41.0], [89.022697, 434.0], [96.481598, 39.0], [101.022903, 313.0], [103.237099, 44.0], [108.943398, 39.0], [109.969704, 38.0], [113.022598, 87.0], [131.034302, 51.0], [131.249298, 46.0], [134.3508, 37.0], [139.748398, 37.0], [149.044296, 60.0], [160.864197, 45.0], [185.818405, 39.0], [191.055603, 999.0], [202.611298, 43.0], [235.501007, 47.0], [311.463715, 45.0], [365.172913, 268.0], [407.182312, 71.0], [554.942627, 45.0], [560.772217, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 226.0847 Da; putative annotation: N/A; putative formula: C4H14N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344843", "EXTRACTSCAN": "23304", "SCANS": "23304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0902010000-064238ed18ad006eaac8"}, "peaks": [[65.305801, 24.0], [73.402901, 25.0], [84.512901, 23.0], [95.578201, 24.0], [109.0289, 55.0], [120.710701, 28.0], [122.0364, 51.0], [123.044197, 34.0], [133.029007, 29.0], [135.044296, 60.0], [137.023605, 61.0], [147.044907, 37.0], [149.023605, 184.0], [149.060501, 67.0], [150.031403, 518.0], [151.039597, 86.0], [160.051804, 45.0], [163.039597, 51.0], [164.047195, 148.0], [165.039093, 42.0], [165.054993, 999.0], [175.076294, 76.0], [177.055405, 65.0], [178.063004, 35.0], [179.071396, 64.0], [180.042496, 46.0], [181.050598, 25.0], [195.066101, 300.0], [218.412506, 190.0], [285.0755, 35.0], [299.092987, 39.0], [303.155914, 45.0], [313.108093, 39.0], [315.124908, 53.0], [328.097412, 35.0], [329.139496, 323.0], [335.102509, 28.0], [341.102814, 66.0], [343.264404, 26.0], [345.13681, 28.0], [357.099609, 44.0], [361.16861, 25.0], [373.132294, 35.0], [428.964996, 26.0], [456.1073, 31.0], [477.193909, 129.0], [492.186188, 31.0], [507.204987, 400.0], [510.525787, 30.0], [555.182129, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 59.0375 Da; putative annotation: N/A; putative formula: C2H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:QC3_1:scan:3176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344844", "EXTRACTSCAN": "23305", "SCANS": "23305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9210000000-098556f179e8ea8ed8f2"}, "peaks": [[57.5438, 102.0], [58.029598, 212.0], [59.013599, 999.0], [60.069, 122.0], [60.2178, 113.0], [61.478199, 116.0], [62.9436, 116.0], [71.013901, 501.0], [75.646301, 119.0], [75.793098, 118.0], [91.972504, 162.0], [91.977203, 245.0], [100.041397, 196.0], [107.563698, 112.0], [114.057297, 244.0], [126.057198, 155.0], [178.121399, 125.0], [222.098602, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 58.0398 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344845", "EXTRACTSCAN": "23306", "SCANS": "23306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-fbb4fb7c0c4385981aba"}, "peaks": [[61.988201, 16.0], [62.019001, 12.0], [63.9063, 12.0], [65.186798, 12.0], [70.639198, 10.0], [80.208397, 14.0], [92.487503, 11.0], [97.301498, 14.0], [100.010803, 12.0], [100.879097, 11.0], [107.670097, 12.0], [128.035294, 94.0], [129.038498, 90.0], [130.087494, 28.0], [131.090698, 38.0], [152.541504, 11.0], [152.574295, 14.0], [186.757095, 12.0], [188.691406, 12.0], [198.921494, 12.0], [202.078705, 999.0], [203.082108, 135.0], [221.842407, 39.0], [223.839005, 23.0], [236.337006, 12.0], [242.121796, 44.0], [246.0979, 11.0], [246.288101, 12.0], [260.134308, 67.0], [260.504608, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 7.9965 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:5028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344846", "EXTRACTSCAN": "23307", "SCANS": "23307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0900000000-02978890fee386c6ead9"}, "peaks": [[48.2537, 38.0], [59.280701, 38.0], [68.660896, 39.0], [75.022797, 38.0], [84.812202, 39.0], [103.717102, 40.0], [112.006798, 65.0], [126.010696, 38.0], [128.024704, 600.0], [130.017303, 184.0], [131.013901, 70.0], [132.702606, 35.0], [141.006607, 33.0], [156.013702, 728.0], [156.019806, 999.0], [158.034393, 41.0], [174.024307, 997.0], [190.668701, 35.0], [195.953796, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 58.1772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_MOCK_48HRS_A_LIPID_028_NEG_24Jun16_Legolas_HSS-T3_A925:scan:1256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344847", "EXTRACTSCAN": "23308", "SCANS": "23308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001m-0900000000-40b9ed3dc299c6e46cb3"}, "peaks": [[142.004807, 999.0], [156.166107, 219.0], [182.294998, 698.0], [183.085205, 340.0], [199.202606, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 294.1834 Da; putative annotation: N/A; putative formula: C12H23N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344848", "EXTRACTSCAN": "23309", "SCANS": "23309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-9703000000-3f9f769a25eafd17c3c2"}, "peaks": [[57.033501, 124.0], [59.012798, 104.0], [68.997398, 45.0], [69.033501, 111.0], [71.012802, 163.0], [71.049103, 40.0], [72.991997, 269.0], [73.028397, 160.0], [75.007896, 87.0], [83.012802, 63.0], [83.049004, 69.0], [85.023102, 31.0], [85.028503, 402.0], [87.007599, 241.0], [87.044098, 135.0], [89.023399, 30.0], [95.012802, 145.0], [97.028397, 179.0], [99.007599, 466.0], [99.044197, 160.0], [101.0233, 71.0], [101.059196, 42.0], [109.064796, 43.0], [111.0075, 53.0], [111.043999, 60.0], [112.9842, 60.0], [113.023399, 408.0], [114.026802, 42.0], [116.010101, 44.0], [123.008102, 86.0], [125.023399, 34.0], [131.070206, 87.0], [140.010406, 82.0], [141.018402, 999.0], [141.031296, 32.0], [142.021698, 65.0], [151.038605, 47.0], [159.028702, 91.0], [163.038895, 34.0], [209.154007, 46.0], [219.569, 79.0], [237.149399, 30.0], [267.161804, 35.0], [279.066711, 32.0], [306.039001, 32.0], [311.186615, 947.0], [312.189789, 223.0], [351.181091, 44.0], [453.214111, 44.0], [471.236298, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 180.017 Da; putative annotation: N/A; putative formula: C7H4N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344849", "EXTRACTSCAN": "23310", "SCANS": "23310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2900300000-6bfa35450808e704ac74"}, "peaks": [[71.014099, 189.0], [83.014603, 12.0], [85.030197, 169.0], [86.025597, 19.0], [87.009399, 17.0], [89.025101, 170.0], [95.014801, 148.0], [99.009804, 16.0], [100.041298, 16.0], [101.025497, 96.0], [110.025803, 30.0], [113.025803, 999.0], [119.036102, 34.0], [127.051804, 118.0], [139.052094, 14.0], [143.034607, 66.0], [151.051102, 15.0], [161.044693, 357.0], [169.060593, 148.0], [179.054306, 318.0], [181.060303, 40.0], [203.048096, 12.0], [221.066299, 16.0], [253.083801, 12.0], [271.094788, 41.0], [409.146393, 95.0], [451.157715, 261.0], [485.145905, 566.0], [647.204895, 33.0], [683.175781, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 456.1456 Da; putative annotation: N/A; putative formula: C15H31N4O6P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:4023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344850", "EXTRACTSCAN": "23311", "SCANS": "23311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0101114459-7eb29c608d658192fc50"}, "peaks": [[161.046494, 463.0], [311.095886, 236.0], [341.098389, 157.0], [473.148712, 463.0], [515.163208, 193.0], [557.179993, 287.0], [575.175781, 29.0], [635.203979, 690.0], [677.212708, 713.0], [719.219971, 424.0], [737.246399, 364.0], [779.24823, 153.0], [797.230774, 206.0], [797.259521, 137.0], [839.276123, 899.0], [839.331482, 35.0], [881.274719, 488.0], [881.31073, 36.0], [899.304199, 256.0], [958.931519, 151.0], [959.262573, 113.0], [959.307373, 999.0], [959.349182, 358.0], [959.403076, 829.0], [959.495117, 75.0], [959.523376, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 114.068 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344851", "EXTRACTSCAN": "23312", "SCANS": "23312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-3920300000-2d0e88088786d23a9c14"}, "peaks": [[59.016201, 109.0], [59.0219, 24.0], [71.017403, 40.0], [87.008003, 103.0], [89.024101, 157.0], [89.039101, 45.0], [113.0271, 101.0], [119.034798, 34.0], [131.070496, 999.0], [161.043793, 40.0], [162.053696, 40.0], [179.058105, 42.0], [221.068604, 317.0], [293.115906, 27.0], [455.169586, 236.0], [455.189789, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 72.0173 Da; putative annotation: N/A; putative formula: C2H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344852", "EXTRACTSCAN": "23313", "SCANS": "23313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9700000000-c99b3059c45211b48f01"}, "peaks": [[55.0261, 36.0], [57.0369, 56.0], [59.015999, 986.0], [59.037201, 112.0], [71.013397, 224.0], [71.026497, 82.0], [73.0317, 193.0], [83.013603, 220.0], [85.031601, 216.0], [101.023499, 324.0], [111.043297, 68.0], [113.028503, 103.0], [126.093697, 36.0], [130.086594, 999.0], [152.010605, 20.0], [156.011993, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 42.9283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA1_1_C18neg:scan:3667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344853", "EXTRACTSCAN": "23314", "SCANS": "23314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-8483f0b5248be8973f22"}, "peaks": [[51.463902, 11.0], [52.6511, 10.0], [56.0126, 29.0], [59.012402, 16.0], [59.111, 10.0], [79.955803, 232.0], [80.963699, 61.0], [81.032997, 21.0], [81.951599, 23.0], [83.1548, 14.0], [93.033203, 12.0], [97.390297, 11.0], [97.561897, 12.0], [121.028, 12.0], [132.044006, 664.0], [133.047607, 59.0], [134.059692, 999.0], [135.043701, 170.0], [135.063202, 98.0], [136.047104, 24.0], [137.059692, 22.0], [138.030594, 32.0], [139.075104, 19.0], [146.961197, 17.0], [148.038498, 12.0], [165.054092, 14.0], [178.034195, 27.0], [178.049896, 551.0], [179.034607, 18.0], [179.053299, 68.0], [193.049606, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 365.105 Da; putative annotation: N/A; putative formula: C24H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_3:scan:1990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344854", "EXTRACTSCAN": "23315", "SCANS": "23315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0321190000-d065b84ec50619f160f1"}, "peaks": [[101.0243, 183.0], [119.032997, 74.0], [161.045395, 231.0], [179.055099, 91.0], [179.062195, 365.0], [221.063797, 676.0], [221.070206, 101.0], [341.10791, 252.0], [383.115906, 178.0], [441.122498, 191.0], [485.151611, 200.0], [515.155823, 516.0], [515.676575, 103.0], [545.170715, 690.0], [596.18689, 999.0], [596.677673, 111.0], [646.196472, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 184.0335 Da; putative annotation: N/A; putative formula: C6H9N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_78NEG:scan:3806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344855", "EXTRACTSCAN": "23316", "SCANS": "23316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0903000000-29e55e971d1ba7c09e3e"}, "peaks": [[79.957603, 35.0], [122.037903, 30.0], [134.061798, 262.0], [135.065002, 212.0], [178.051895, 999.0], [179.055298, 936.0], [300.162292, 386.0], [380.095886, 200.0], [380.119812, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 40.0313 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_60:scan:1447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344856", "EXTRACTSCAN": "23317", "SCANS": "23317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-9810000000-aa5f61a25f4632d961ac"}, "peaks": [[57.034199, 301.0], [59.013401, 394.0], [64.973198, 21.0], [67.018501, 91.0], [69.034203, 107.0], [70.037804, 37.0], [71.013496, 635.0], [71.050003, 32.0], [72.992798, 88.0], [73.029099, 243.0], [81.034203, 85.0], [83.049896, 57.0], [85.029099, 511.0], [87.0084, 391.0], [87.0448, 168.0], [95.050201, 68.0], [97.028999, 85.0], [97.066002, 48.0], [99.0448, 299.0], [100.016197, 999.0], [101.060303, 29.0], [102.055397, 62.0], [103.003304, 498.0], [103.059601, 30.0], [109.065804, 27.0], [111.044502, 96.0], [111.0811, 62.0], [112.016098, 266.0], [112.040398, 55.0], [113.0242, 21.0], [113.043404, 79.0], [113.060204, 153.0], [115.039497, 512.0], [116.928299, 33.0], [122.634903, 27.0], [123.044701, 136.0], [125.023903, 31.0], [125.060402, 76.0], [127.039398, 107.0], [129.018707, 21.0], [129.055298, 24.0], [137.060501, 27.0], [143.0354, 24.0], [152.429794, 23.0], [153.056595, 24.0], [155.070694, 42.0], [169.050003, 32.0], [199.464401, 24.0], [217.071594, 637.0], [217.108307, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 72.0217 Da; putative annotation: LACTIC ACID; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:1295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344857", "EXTRACTSCAN": "23318", "SCANS": "23318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-837bfe9e82ef5c28f2a7"}, "peaks": [[59.0135, 51.0], [71.013603, 53.0], [72.992996, 18.0], [73.029198, 102.0], [75.0084, 31.0], [80.459999, 11.0], [82.368301, 10.0], [83.013702, 22.0], [85.029198, 63.0], [87.009201, 19.0], [89.024101, 999.0], [89.0308, 32.0], [95.013901, 24.0], [97.029404, 38.0], [99.008499, 59.0], [101.024101, 77.0], [111.009003, 17.0], [113.024101, 246.0], [131.034698, 46.0], [139.003494, 21.0], [143.034805, 12.0], [147.828506, 12.0], [157.013901, 11.0], [160.243698, 10.0], [161.045807, 55.0], [165.076706, 86.0], [173.045303, 26.0], [191.056107, 35.0], [233.067993, 11.0], [355.869385, 10.0], [386.570007, 11.0], [389.111603, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 113.0821 Da; putative annotation: LEUCINE; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:2914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344858", "EXTRACTSCAN": "23319", "SCANS": "23319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-4920000000-9deadbb66c7a325ac5f2"}, "peaks": [[57.974201, 31.0], [59.012299, 336.0], [60.015701, 33.0], [61.9869, 208.0], [71.012199, 83.0], [72.991501, 336.0], [78.957603, 27.0], [80.9636, 26.0], [85.027901, 39.0], [90.937202, 21.0], [98.022903, 23.0], [101.023003, 49.0], [103.001999, 114.0], [103.9188, 24.0], [110.095802, 34.0], [113.022598, 190.0], [113.9114, 23.0], [124.0056, 69.0], [130.085602, 999.0], [131.033401, 28.0], [133.031097, 37.0], [141.014999, 93.0], [141.992096, 19.0], [142.018906, 78.0], [142.048996, 38.0], [143.044296, 28.0], [148.038895, 37.0], [152.105896, 28.0], [164.1064, 29.0], [172.095703, 116.0], [175.0233, 39.0], [182.116394, 30.0], [194.066803, 91.0], [201.946198, 20.0], [202.107407, 43.0], [206.078705, 43.0], [212.086899, 19.0], [214.105896, 27.0], [221.089493, 43.0], [224.089493, 109.0], [226.106598, 82.0], [244.117203, 24.0], [245.869202, 65.0], [263.88559, 52.0], [288.105713, 29.0], [305.837006, 29.0], [305.898102, 28.0], [306.077606, 36.0], [306.115906, 86.0], [306.149689, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 324.1093 Da; putative annotation: Lactose; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC05:scan:1007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344859", "EXTRACTSCAN": "23320", "SCANS": "23320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0926030000-0be7674e1983d27bc618"}, "peaks": [[101.027298, 443.0], [161.040802, 249.0], [161.040802, 262.0], [161.040802, 362.0], [161.042801, 667.0], [161.0448, 748.0], [161.046906, 416.0], [161.046906, 504.0], [161.046906, 999.0], [161.048904, 273.0], [161.048904, 355.0], [161.048904, 746.0], [162.048599, 475.0], [162.052704, 262.0], [179.055695, 260.0], [179.0578, 348.0], [179.0578, 391.0], [179.059906, 294.0], [179.059906, 330.0], [221.069504, 490.0], [263.075989, 332.0], [263.083801, 305.0], [281.088196, 294.0], [281.088196, 450.0], [323.018188, 423.0], [341.102386, 260.0], [341.105408, 386.0], [341.111206, 581.0], [341.114197, 325.0], [341.114197, 599.0], [341.117096, 660.0], [342.724304, 267.0], [383.099609, 323.0], [383.115204, 251.0], [383.118286, 298.0], [383.118286, 542.0], [383.124512, 292.0], [383.124512, 454.0], [385.123901, 330.0], [499.024689, 454.0], [500.015503, 260.0], [545.157288, 344.0], [545.164673, 357.0], [545.172119, 418.0], [545.175781, 341.0], [545.175781, 348.0], [545.179626, 441.0], [546.14093, 267.0], [588.17688, 287.0], [665.200684, 423.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 129.0437 Da; putative annotation: L-(+)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_17NEG:scan:541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344860", "EXTRACTSCAN": "23321", "SCANS": "23321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1910000000-58944b464eec0beeae11"}, "peaks": [[50.270901, 35.0], [52.046501, 35.0], [63.531502, 44.0], [68.063797, 45.0], [78.956902, 39.0], [84.045303, 95.0], [89.605301, 44.0], [90.434097, 46.0], [91.227303, 41.0], [93.157997, 40.0], [101.0718, 68.0], [109.040802, 88.0], [125.873299, 97.0], [127.051399, 521.0], [128.035507, 999.0], [136.675293, 38.0], [145.061996, 837.0], [146.045593, 69.0], [149.986694, 53.0], [173.467194, 60.0], [194.093399, 153.0], [212.104294, 64.0], [238.083496, 172.0], [256.094788, 232.0], [258.699005, 41.0], [274.104614, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 201.111 Da; putative annotation: N/A; putative formula: C8H15N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344861", "EXTRACTSCAN": "23322", "SCANS": "23322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c0r-2921000000-c697f0c58777c22b5c39"}, "peaks": [[59.013401, 60.0], [60.016701, 33.0], [62.038101, 27.0], [63.943501, 30.0], [68.277496, 34.0], [69.644203, 34.0], [71.013603, 148.0], [72.017197, 31.0], [73.029404, 94.0], [74.032501, 36.0], [77.6362, 38.0], [89.024399, 254.0], [90.027603, 67.0], [92.063004, 80.0], [97.029297, 78.0], [97.037003, 28.0], [98.032402, 42.0], [101.0243, 306.0], [102.027603, 171.0], [113.024498, 85.0], [114.0271, 39.0], [115.039703, 42.0], [115.769798, 31.0], [116.957001, 32.0], [117.416397, 31.0], [119.034798, 123.0], [120.0382, 78.0], [136.206207, 34.0], [143.034607, 100.0], [144.038193, 101.0], [159.077301, 999.0], [161.045303, 486.0], [162.048706, 476.0], [179.055893, 308.0], [180.059601, 312.0], [201.291306, 43.0], [221.066696, 183.0], [222.070206, 398.0], [264.080292, 96.0], [282.091003, 119.0], [342.112793, 57.0], [380.087189, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 90.0298 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P59:scan:18455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344862", "EXTRACTSCAN": "23323", "SCANS": "23323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-0898100000-0a2173b07a7082afd43b"}, "peaks": [[115.021004, 254.0], [115.1847, 110.0], [119.045097, 381.0], [121.285103, 237.0], [149.040207, 720.0], [161.0439, 889.0], [177.004395, 601.0], [179.056702, 677.0], [179.058899, 847.0], [233.031693, 847.0], [233.034103, 559.0], [235.034698, 542.0], [235.044495, 322.0], [252.9599, 770.0], [278.153198, 762.0], [283.112305, 474.0], [295.154205, 525.0], [341.100189, 500.0], [341.10321, 999.0], [341.109009, 855.0], [342.107605, 660.0], [359.146606, 703.0], [385.065186, 186.0], [385.065186, 389.0], [414.079315, 847.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 23.946 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_60_Top10_posneg:scan:1103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344863", "EXTRACTSCAN": "23324", "SCANS": "23324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9500000000-b40d09f4147704afcdd3"}, "peaks": [[57.033699, 145.0], [57.033901, 243.0], [57.0341, 305.0], [57.034302, 226.0], [57.0345, 124.0], [59.013302, 173.0], [59.0135, 160.0], [71.012901, 158.0], [71.013199, 317.0], [71.013496, 485.0], [71.013802, 479.0], [71.014, 302.0], [71.014297, 137.0], [72.992302, 132.0], [72.992599, 223.0], [72.992897, 272.0], [72.993202, 199.0], [73.029099, 142.0], [73.029404, 178.0], [73.029701, 132.0], [75.008202, 221.0], [75.008598, 307.0], [75.008904, 257.0], [75.009201, 152.0], [85.028603, 259.0], [85.0289, 574.0], [85.029297, 918.0], [85.029701, 999.0], [85.029999, 671.0], [85.030403, 339.0], [87.0084, 145.0], [87.008698, 190.0], [87.009102, 148.0], [99.008598, 126.0], [108.020798, 144.0], [108.021301, 242.0], [108.021896, 296.0], [108.0224, 217.0], [111.008797, 146.0], [129.017502, 198.0], [129.018204, 475.0], [129.018906, 777.0], [129.019608, 879.0], [129.020294, 611.0], [129.020996, 325.0], [147.028305, 185.0], [147.029205, 325.0], [147.029999, 432.0], [147.030899, 344.0], [147.031693, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 43.0429 Da; putative annotation: N/A; putative formula: C2H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_PQC_2x_HILICneg:scan:11744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344864", "EXTRACTSCAN": "23325", "SCANS": "23325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9410000000-c2c51b0232954716213b"}, "peaks": [[59.014198, 999.0], [60.0424, 227.0], [62.431099, 245.0], [71.014198, 367.0], [85.422798, 268.0], [89.024597, 768.0], [126.056999, 275.0], [138.057404, 374.0], [156.066895, 531.0], [183.266693, 261.0], [204.089005, 397.0], [384.153015, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 130.0182 Da; putative annotation: N/A; putative formula: C5H7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344865", "EXTRACTSCAN": "23326", "SCANS": "23326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-8930000000-9e27142997edf6e00419"}, "peaks": [[58.028702, 172.0], [59.012798, 999.0], [71.012901, 771.0], [72.991997, 444.0], [73.028397, 579.0], [78.958099, 205.0], [80.964302, 181.0], [83.012802, 308.0], [85.028297, 544.0], [86.023903, 159.0], [87.007797, 340.0], [89.023399, 242.0], [96.959198, 357.0], [97.028503, 267.0], [101.023399, 666.0], [109.028603, 209.0], [111.007698, 269.0], [113.023499, 314.0], [119.033997, 201.0], [123.043999, 273.0], [124.039597, 209.0], [125.023201, 161.0], [127.0392, 227.0], [129.0186, 314.0], [137.059692, 167.0], [138.055405, 159.0], [139.039093, 263.0], [143.034103, 225.0], [149.060501, 167.0], [149.096603, 173.0], [161.044907, 197.0], [163.060501, 176.0], [164.071106, 175.0], [166.123199, 446.0], [171.030197, 183.0], [190.086899, 177.0], [191.071304, 224.0], [191.107193, 272.0], [193.087006, 185.0], [209.081894, 184.0], [210.112793, 218.0], [210.948105, 185.0], [217.086807, 165.0], [231.0513, 179.0], [263.077515, 906.0], [295.10379, 196.0], [297.098297, 206.0], [298.092987, 313.0], [324.07309, 202.0], [339.127899, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 51.9951 Da; putative annotation: N/A; putative formula: C3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB18:scan:443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344866", "EXTRACTSCAN": "23327", "SCANS": "23327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-4910000000-6bc67c967268d16b3896"}, "peaks": [[59.013802, 411.0], [68.9963, 544.0], [71.013901, 201.0], [87.008102, 999.0], [111.018303, 251.0], [113.028297, 633.0], [139.050797, 842.0], [141.000595, 989.0], [143.091293, 854.0], [170.004105, 465.0], [171.025497, 622.0], [231.076996, 904.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 96.0232 Da; putative annotation: N/A; putative formula: C4H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_G2:scan:768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344867", "EXTRACTSCAN": "23328", "SCANS": "23328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9303000000-aab3187550c6d98735b3"}, "peaks": [[51.7631, 172.0], [57.1119, 175.0], [57.9547, 201.0], [59.013199, 829.0], [60.253101, 201.0], [69.370598, 189.0], [69.757896, 221.0], [71.013397, 782.0], [73.259804, 194.0], [76.870003, 256.0], [89.024399, 999.0], [112.071503, 209.0], [112.157997, 206.0], [113.024696, 268.0], [117.9282, 190.0], [131.567307, 252.0], [167.072205, 544.0], [341.103912, 262.0], [356.127991, 348.0], [371.152893, 813.0], [401.159912, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 157.9872 Da; putative annotation: N/A; putative formula: C6H8O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:3636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344868", "EXTRACTSCAN": "23329", "SCANS": "23329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0903000000-b1c7d5af11b2479478ad"}, "peaks": [[59.012299, 38.0], [72.0075, 69.0], [74.023201, 30.0], [78.957497, 10.0], [116.905197, 36.0], [128.033493, 61.0], [135.029297, 54.0], [136.038498, 30.0], [141.980301, 39.0], [147.043304, 280.0], [164.069794, 999.0], [165.073395, 20.0], [167.044296, 31.0], [174.990906, 11.0], [187.985794, 85.0], [229.996902, 11.0], [261.889313, 14.0], [304.092499, 22.0], [322.058685, 683.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 236.0326 Da; putative annotation: N/A; putative formula: C4H8N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M2-0803-NEG:scan:1472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344869", "EXTRACTSCAN": "23330", "SCANS": "23330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-1900000000-65862e9d3547ab352062"}, "peaks": [[57.037998, 132.0], [87.008904, 123.0], [99.011299, 131.0], [101.027298, 44.0], [129.024002, 508.0], [147.036697, 372.0], [191.025803, 999.0], [401.020599, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 78.047 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344870", "EXTRACTSCAN": "23331", "SCANS": "23331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9850000000-adf9174e5a5da7cea06b"}, "peaks": [[50.146198, 154.0], [57.033699, 273.0], [58.817799, 151.0], [59.012901, 649.0], [67.038101, 175.0], [69.033699, 302.0], [71.012703, 262.0], [71.049202, 182.0], [72.992203, 560.0], [73.028397, 279.0], [75.007698, 310.0], [81.0336, 179.0], [83.013, 323.0], [83.049103, 384.0], [85.028503, 402.0], [87.007896, 386.0], [95.049103, 225.0], [97.028603, 200.0], [97.065002, 241.0], [99.044197, 511.0], [101.024101, 174.0], [107.049896, 176.0], [109.028603, 516.0], [109.064697, 368.0], [111.044098, 375.0], [113.023598, 268.0], [113.059196, 195.0], [115.039597, 230.0], [121.065201, 398.0], [123.080803, 450.0], [124.048302, 160.0], [125.022903, 184.0], [125.0597, 454.0], [137.059601, 277.0], [139.039093, 181.0], [149.0979, 234.0], [151.076202, 194.0], [153.054398, 201.0], [165.091003, 430.0], [167.070099, 272.0], [169.010605, 176.0], [209.0811, 209.0], [213.075897, 232.0], [220.634003, 555.0], [227.092606, 246.0], [229.107498, 296.0], [271.082886, 883.0], [271.119202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-, methyl ester (delta mass: 362.219 Da; putative annotation: N/A; putative formula: C16H36N4O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N02_D2_B_NEG:scan:2802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344871", "EXTRACTSCAN": "23332", "SCANS": "23332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0009000000-49755de8a9dcc0bb8543"}, "peaks": [[82.292503, 11.0], [89.858597, 11.0], [189.127304, 10.0], [220.229095, 15.0], [220.254807, 41.0], [285.150208, 15.0], [299.168488, 14.0], [301.181, 11.0], [304.6297, 10.0], [329.1297, 18.0], [329.175995, 999.0], [330.177795, 24.0], [331.183411, 15.0], [347.186096, 11.0], [357.171112, 11.0], [359.222992, 36.0], [360.22641, 31.0], [361.202393, 773.0], [362.205994, 17.0], [375.216187, 27.0], [594.664185, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 266.1071 Da; putative annotation: N/A; putative formula: C14H19O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S51_neg_2:scan:662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344872", "EXTRACTSCAN": "23333", "SCANS": "23333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-067i-5921000000-1c38c97c76900bd56ff5"}, "peaks": [[55.017899, 171.0], [59.012901, 106.0], [62.6703, 86.0], [71.012802, 225.0], [73.028397, 141.0], [83.012901, 617.0], [99.007896, 117.0], [101.023399, 329.0], [117.055, 999.0], [125.023804, 167.0], [127.986397, 85.0], [145.050003, 189.0], [159.065598, 478.0], [215.820099, 88.0], [221.094803, 199.0], [244.076904, 112.0], [255.145493, 95.0], [277.129303, 217.0], [337.150299, 353.0], [514.10553, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 117.0488 Da; putative annotation: N/A; putative formula: C2H7N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-07212018-1:scan:452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344873", "EXTRACTSCAN": "23334", "SCANS": "23334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003s-3931000000-2678ef2d12bc2f8ab7da"}, "peaks": [[78.961899, 999.0], [79.8424, 143.0], [80.380699, 143.0], [87.008499, 143.0], [92.024597, 143.0], [96.967201, 571.0], [98.937103, 143.0], [101.428101, 143.0], [107.033997, 143.0], [111.943703, 143.0], [114.052101, 143.0], [115.096199, 143.0], [115.812202, 143.0], [125.876801, 143.0], [126.0448, 143.0], [127.870796, 143.0], [131.057495, 143.0], [132.875397, 143.0], [133.643005, 143.0], [134.049606, 999.0], [134.434006, 143.0], [135.048492, 143.0], [136.397095, 143.0], [136.515793, 143.0], [136.644501, 143.0], [139.647598, 143.0], [146.0383, 143.0], [147.878006, 143.0], [150.980698, 143.0], [168.966095, 285.0], [171.051498, 143.0], [176.087799, 143.0], [177.003098, 285.0], [195.009094, 571.0], [196.041504, 143.0], [213.942795, 143.0], [216.930695, 143.0], [224.101898, 143.0], [225.087799, 143.0], [240.039307, 143.0], [241.996399, 143.0], [242.158997, 143.0], [252.185699, 143.0], [252.430099, 143.0], [257.066986, 143.0], [267.087799, 143.0], [283.995087, 143.0], [284.264008, 143.0], [294.811188, 143.0], [330.057587, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 68.0253 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_07:scan:4527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344874", "EXTRACTSCAN": "23335", "SCANS": "23335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4910000000-9de64916455b718d42f6"}, "peaks": [[59.012501, 161.0], [66.390503, 77.0], [71.012299, 99.0], [75.0075, 305.0], [85.027901, 499.0], [85.181, 81.0], [87.007401, 124.0], [101.022697, 309.0], [111.006599, 119.0], [115.002296, 112.0], [122.353401, 82.0], [125.0233, 180.0], [129.018097, 129.0], [131.033798, 76.0], [141.017899, 321.0], [153.017593, 999.0], [153.981796, 75.0], [171.028397, 197.0], [183.028702, 193.0], [185.044205, 133.0], [261.059814, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 128.0471 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344875", "EXTRACTSCAN": "23336", "SCANS": "23336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022j-9424000000-5be9cc4e76351842329c"}, "peaks": [[59.012699, 195.0], [65.603897, 167.0], [71.012802, 292.0], [73.297203, 143.0], [77.950203, 147.0], [80.586502, 149.0], [83.012703, 250.0], [84.087502, 135.0], [85.028702, 162.0], [87.007698, 288.0], [89.023201, 320.0], [96.9589, 177.0], [99.044098, 999.0], [101.023201, 197.0], [102.449799, 136.0], [113.0233, 559.0], [135.572403, 143.0], [142.267502, 154.0], [148.740601, 148.0], [161.044693, 210.0], [189.673203, 142.0], [196.622299, 153.0], [217.450302, 310.0], [219.8573, 137.0], [230.226105, 184.0], [235.7379, 131.0], [303.503204, 265.0], [323.098114, 710.0], [330.655396, 176.0], [331.522308, 160.0], [341.108093, 355.0], [423.148407, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 288.1301 Da; putative annotation: N/A; putative formula: C24H16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:8364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344876", "EXTRACTSCAN": "23337", "SCANS": "23337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-2900000000-5a92225f5b2ec2e8b20b"}, "peaks": [[59.013802, 176.0], [61.182201, 19.0], [69.768997, 110.0], [70.547096, 19.0], [71.013802, 102.0], [71.843597, 19.0], [73.029503, 88.0], [78.959297, 18.0], [83.014, 32.0], [89.0243, 29.0], [97.258698, 19.0], [101.024597, 91.0], [112.930603, 21.0], [113.024498, 55.0], [133.029602, 52.0], [134.037292, 428.0], [135.040894, 41.0], [137.229706, 20.0], [149.060699, 594.0], [150.064606, 48.0], [161.024902, 88.0], [180.562393, 22.0], [193.0504, 999.0], [194.054398, 85.0], [215.107498, 29.0], [259.097687, 84.0], [281.72641, 31.0], [296.844208, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 318.0962 Da; putative annotation: N/A; putative formula: C24H15O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344877", "EXTRACTSCAN": "23338", "SCANS": "23338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-7923000000-fdcd520fd0d82d6435b8"}, "peaks": [[59.013, 752.0], [71.012901, 894.0], [72.992203, 410.0], [73.028503, 577.0], [89.922897, 617.0], [91.390198, 446.0], [95.012497, 497.0], [99.007401, 463.0], [101.023399, 886.0], [113.023499, 999.0], [125.023804, 927.0], [143.034195, 855.0], [164.095306, 439.0], [177.018097, 943.0], [179.034302, 650.0], [248.7314, 496.0], [253.322098, 410.0], [267.375305, 463.0], [303.143707, 808.0], [303.177887, 665.0], [323.405212, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 162.0685 Da; putative annotation: N/A; putative formula: C10H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344878", "EXTRACTSCAN": "23339", "SCANS": "23339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8913000000-456e702dca200d059b03"}, "peaks": [[57.0336, 259.0], [59.012798, 558.0], [71.013, 406.0], [72.992104, 687.0], [73.028397, 625.0], [75.007896, 539.0], [83.049202, 251.0], [85.028503, 467.0], [87.008003, 445.0], [87.044098, 228.0], [95.049202, 188.0], [97.028503, 324.0], [99.007896, 160.0], [99.044197, 380.0], [101.023598, 175.0], [107.049103, 153.0], [109.028999, 197.0], [109.064796, 237.0], [111.044296, 229.0], [113.0233, 240.0], [113.060097, 180.0], [115.039101, 200.0], [121.064697, 175.0], [123.044403, 273.0], [125.023903, 184.0], [125.059998, 262.0], [127.0392, 267.0], [135.080399, 185.0], [137.060104, 273.0], [139.038895, 216.0], [139.0755, 214.0], [141.054794, 190.0], [147.080307, 166.0], [149.059799, 202.0], [151.076096, 203.0], [161.096298, 173.0], [163.075897, 186.0], [165.054993, 184.0], [165.091599, 174.0], [177.0914, 151.0], [179.070694, 231.0], [191.107101, 145.0], [193.086395, 193.0], [207.102905, 203.0], [220.162003, 515.0], [231.102005, 145.0], [235.097397, 144.0], [355.140594, 186.0], [387.124603, 792.0], [387.174591, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tagatose (delta mass: 320.9439 Da; putative annotation: N/A; putative formula: C9H7NO6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:6357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344879", "EXTRACTSCAN": "23340", "SCANS": "23340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gy9-7920100000-c860a5be347943004099"}, "peaks": [[59.012501, 664.0], [71.012398, 357.0], [72.991798, 312.0], [73.028099, 101.0], [75.007301, 362.0], [78.957703, 126.0], [79.9561, 118.0], [82.028603, 114.0], [85.028099, 999.0], [87.007401, 389.0], [89.023102, 218.0], [89.034302, 194.0], [96.9589, 97.0], [99.0075, 113.0], [100.039001, 100.0], [101.023102, 138.0], [108.989197, 93.0], [111.007401, 713.0], [113.023102, 520.0], [126.018303, 157.0], [128.033997, 222.0], [129.017899, 361.0], [132.039795, 185.0], [135.029007, 245.0], [144.029205, 101.0], [151.0, 760.0], [161.044998, 111.0], [175.023499, 116.0], [179.055603, 247.0], [182.026993, 171.0], [194.990402, 497.0], [195.050003, 295.0], [204.989197, 92.0], [214.913803, 96.0], [232.925201, 209.0], [233.045105, 93.0], [254.907303, 158.0], [264.98999, 119.0], [274.881714, 332.0], [278.986511, 93.0], [290.98761, 159.0], [292.892212, 122.0], [314.873108, 118.0], [370.869293, 119.0], [392.850403, 215.0], [412.823914, 209.0], [414.826813, 116.0], [434.806, 254.0], [435.806885, 93.0], [473.284393, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1128.357 Da; putative annotation: N/A; putative formula: C82H52N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1307.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200428_neg_2:scan:660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344880", "EXTRACTSCAN": "23341", "SCANS": "23341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3910000000-3c509aa1198fde9a3835"}, "peaks": [[75.445297, 39.0], [81.033096, 50.0], [83.012398, 170.0], [85.028, 150.0], [87.007202, 95.0], [89.022598, 232.0], [95.012497, 102.0], [97.028, 500.0], [99.0075, 74.0], [101.022797, 996.0], [110.876404, 44.0], [113.022903, 550.0], [115.038498, 114.0], [119.033699, 117.0], [125.022598, 261.0], [125.267502, 40.0], [131.0336, 59.0], [134.510101, 41.0], [137.355499, 39.0], [137.848495, 40.0], [139.039398, 43.0], [143.033707, 446.0], [157.369003, 50.0], [161.044296, 999.0], [179.054703, 182.0], [195.908401, 48.0], [203.055206, 174.0], [215.056305, 65.0], [221.066101, 389.0], [263.077393, 77.0], [352.617706, 46.0], [365.107788, 110.0], [383.11969, 124.0], [796.048828, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 145.9545 Da; putative annotation: N/A; putative formula: CN4OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA1_1_C18neg:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344881", "EXTRACTSCAN": "23342", "SCANS": "23342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4v-9600000000-b1cb17b668d61f5ce9d5"}, "peaks": [[55.017502, 67.0], [57.0331, 119.0], [59.012501, 828.0], [61.008801, 63.0], [71.012398, 433.0], [72.991699, 138.0], [73.028, 56.0], [75.007401, 203.0], [83.012299, 96.0], [85.028, 720.0], [87.007301, 522.0], [89.022903, 258.0], [94.028397, 999.0], [95.012497, 146.0], [95.031898, 80.0], [96.958702, 561.0], [98.059898, 51.0], [99.007401, 298.0], [101.023102, 63.0], [108.044098, 566.0], [110.023201, 71.0], [111.007401, 47.0], [113.0159, 46.0], [113.023102, 433.0], [113.034302, 63.0], [114.026398, 49.0], [115.002296, 114.0], [117.017799, 120.0], [124.005699, 59.0], [124.014198, 50.0], [124.0392, 296.0], [129.018204, 66.0], [130.049194, 79.0], [131.033798, 150.0], [132.029099, 43.0], [138.054794, 46.0], [138.969406, 213.0], [145.0298, 54.0], [149.044205, 221.0], [153.029404, 119.0], [161.044403, 77.0], [167.019806, 268.0], [175.025497, 51.0], [175.041, 199.0], [179.055298, 118.0], [180.980301, 67.0], [191.055298, 360.0], [198.990906, 191.0], [277.072601, 61.0], [293.068115, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 740.3894 Da; putative annotation: N/A; putative formula: C41H60N2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8379:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344882", "EXTRACTSCAN": "23343", "SCANS": "23343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-1910000050-4b0bff871b3edb545df0"}, "peaks": [[71.016098, 28.0], [73.032097, 27.0], [83.015297, 44.0], [85.028099, 96.0], [87.007896, 13.0], [89.026398, 87.0], [95.012001, 32.0], [97.028702, 12.0], [99.014198, 29.0], [99.050301, 26.0], [101.0242, 230.0], [106.043297, 18.0], [111.011497, 25.0], [113.024498, 288.0], [119.035004, 195.0], [120.043701, 13.0], [125.025803, 120.0], [126.033997, 11.0], [127.041199, 85.0], [131.033203, 37.0], [134.039093, 11.0], [135.081497, 12.0], [137.029099, 14.0], [139.039703, 26.0], [141.017395, 13.0], [143.033493, 209.0], [149.044693, 22.0], [155.112396, 16.0], [159.032394, 84.0], [161.045502, 642.0], [163.078796, 52.0], [172.047394, 15.0], [179.054993, 244.0], [203.059494, 14.0], [221.065399, 217.0], [245.077103, 20.0], [263.076599, 146.0], [323.096405, 173.0], [353.205994, 27.0], [513.284973, 56.0], [531.305176, 13.0], [553.308105, 13.0], [675.338318, 164.0], [676.34729, 18.0], [835.830994, 12.0], [835.918884, 12.0], [836.535828, 17.0], [837.394226, 999.0], [838.398315, 198.0], [855.40741, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 188.157 Da; putative annotation: N/A; putative formula: C14H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_040:scan:3489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344883", "EXTRACTSCAN": "23344", "SCANS": "23344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9720000000-4a428228aa8aa3e513da"}, "peaks": [[57.033401, 640.0], [59.012699, 999.0], [71.012604, 198.0], [71.049004, 254.0], [72.991898, 349.0], [73.028198, 799.0], [75.007599, 159.0], [83.0494, 221.0], [85.027901, 329.0], [87.007103, 465.0], [87.043701, 595.0], [95.049599, 176.0], [96.958603, 323.0], [97.028198, 187.0], [97.064499, 244.0], [99.043404, 280.0], [101.023399, 154.0], [109.064102, 274.0], [111.043503, 256.0], [111.079803, 221.0], [113.022598, 247.0], [113.059601, 179.0], [121.064499, 163.0], [123.0439, 172.0], [123.080002, 304.0], [125.022499, 161.0], [125.059402, 270.0], [126.903603, 462.0], [127.074898, 198.0], [135.081207, 192.0], [137.059601, 170.0], [137.095703, 239.0], [139.074493, 184.0], [149.095596, 161.0], [163.110199, 155.0], [175.110901, 184.0], [177.126297, 162.0], [189.126297, 237.0], [191.104904, 148.0], [193.120895, 166.0], [205.158203, 231.0], [217.158798, 382.0], [219.138107, 156.0], [231.173996, 321.0], [233.151199, 147.0], [249.186096, 183.0], [275.15741, 183.0], [293.172699, 296.0], [337.187195, 291.0], [381.182587, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 449.1389 Da; putative annotation: N/A; putative formula: C28H15N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "952.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_51_pellet-12d_3_IR02_NA_059:scan:5526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344884", "EXTRACTSCAN": "23345", "SCANS": "23345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-2900010000-3db33a876fdaa3d8566b"}, "peaks": [[71.013397, 175.0], [73.9002, 76.0], [85.029404, 182.0], [89.024399, 98.0], [113.024498, 999.0], [122.894897, 81.0], [145.805603, 85.0], [157.614899, 81.0], [161.045502, 487.0], [166.054199, 458.0], [179.056, 146.0], [222.425003, 94.0], [266.345612, 98.0], [341.107605, 124.0], [368.408508, 84.0], [503.163788, 202.0], [516.727478, 104.0], [519.246582, 100.0], [665.209229, 195.0], [804.518311, 101.0], [916.27832, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 652.5444 Da; putative annotation: N/A; putative formula: C44H68N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.567000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_66_06:scan:6983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344885", "EXTRACTSCAN": "23346", "SCANS": "23346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-2279000000-4072a152dbbefbbbac64"}, "peaks": [[63.821499, 12.0], [68.585297, 44.0], [72.009102, 11.0], [78.957901, 411.0], [89.362099, 12.0], [91.761299, 12.0], [96.968498, 82.0], [134.480194, 14.0], [152.995193, 566.0], [157.050995, 13.0], [159.268402, 11.0], [180.912399, 11.0], [198.633896, 13.0], [212.775101, 12.0], [223.0009, 225.0], [227.867905, 14.0], [233.087402, 14.0], [241.011902, 999.0], [259.022614, 75.0], [277.21701, 104.0], [281.247711, 272.0], [282.155701, 15.0], [297.037689, 72.0], [299.624786, 14.0], [300.518799, 14.0], [303.232391, 233.0], [305.234009, 18.0], [305.248108, 723.0], [307.263702, 727.0], [309.279114, 206.0], [315.049713, 19.0], [331.263702, 178.0], [335.295288, 111.0], [417.241394, 17.0], [443.256989, 28.0], [462.553314, 13.0], [510.819489, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2-naphthol (delta mass: 61.0304 Da; putative annotation: N/A; putative formula: C5H3NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_79:scan:1737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344886", "EXTRACTSCAN": "23347", "SCANS": "23347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0960000000-c9ca10cffe1b6255957a"}, "peaks": [[147.265503, 161.0], [147.566498, 147.0], [157.066895, 612.0], [162.107193, 270.0], [162.109207, 235.0], [173.097107, 588.0], [174.070602, 402.0], [175.042603, 538.0], [175.076294, 500.0], [176.074295, 460.0], [177.094193, 333.0], [177.094193, 406.0], [177.187195, 127.0], [189.998093, 127.0], [190.101105, 538.0], [190.552704, 161.0], [202.100098, 63.0], [203.070404, 387.0], [203.074905, 333.0], [203.077194, 695.0], [204.076996, 999.0], [204.083801, 597.0], [211.611298, 113.0], [217.087601, 293.0], [217.0923, 402.0], [217.750702, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 290.0433 Da; putative annotation: N/A; putative formula: C6H16N2O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_107:scan:1741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344887", "EXTRACTSCAN": "23348", "SCANS": "23348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cki-9630000000-b85a75cd61d794b43093"}, "peaks": [[57.033901, 437.0], [59.012901, 999.0], [71.013298, 330.0], [72.992104, 785.0], [73.0298, 293.0], [75.007698, 244.0], [85.028702, 389.0], [87.007599, 517.0], [99.007896, 328.0], [99.044098, 254.0], [101.023102, 211.0], [107.048599, 318.0], [111.006798, 270.0], [111.043999, 362.0], [113.023201, 364.0], [116.927498, 659.0], [122.908203, 228.0], [161.097794, 231.0], [163.070404, 224.0], [175.075104, 211.0], [189.1306, 219.0], [203.107101, 244.0], [215.104706, 409.0], [215.144897, 362.0], [241.123199, 314.0], [259.135101, 232.0], [347.114685, 208.0], [434.924194, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 884.478 Da; putative annotation: N/A; putative formula: C67H64O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1063.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344888", "EXTRACTSCAN": "23349", "SCANS": "23349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rki-4920000040-1a650e6010e3eab598c3"}, "peaks": [[81.925903, 70.0], [85.028397, 196.0], [85.387001, 60.0], [89.023499, 616.0], [95.012703, 95.0], [101.023399, 522.0], [113.023399, 584.0], [119.033203, 84.0], [142.026901, 62.0], [143.0345, 165.0], [150.774399, 67.0], [161.045395, 356.0], [173.9953, 68.0], [179.055801, 112.0], [182.773193, 70.0], [202.643097, 66.0], [218.669403, 146.0], [218.695099, 375.0], [264.222687, 69.0], [303.162506, 137.0], [334.926514, 78.0], [495.351013, 81.0], [693.425293, 146.0], [855.47467, 999.0], [1017.529602, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 579.4499 Da; putative annotation: N/A; putative formula: C34H61NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.553000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344889", "EXTRACTSCAN": "23350", "SCANS": "23350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7759000000-9db1189d77f64bf1e5b5"}, "peaks": [[53.6614, 24.0], [59.010601, 23.0], [59.0131, 172.0], [63.607101, 23.0], [64.464203, 24.0], [71.013298, 164.0], [73.279198, 25.0], [78.414703, 28.0], [85.029099, 152.0], [85.082397, 26.0], [89.023903, 113.0], [91.891701, 43.0], [98.060799, 41.0], [98.405403, 26.0], [101.0242, 59.0], [140.071701, 41.0], [145.924896, 35.0], [183.057007, 33.0], [194.103104, 249.0], [199.170303, 385.0], [212.201904, 471.0], [254.212997, 42.0], [266.211792, 41.0], [282.643311, 31.0], [292.881409, 30.0], [376.270294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 201.869 Da; putative annotation: N/A; putative formula: C2H2OS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.925000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097057_n:scan:99", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344890", "EXTRACTSCAN": "23351", "SCANS": "23351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikl-6961000000-3a5066fd64f0924e8981"}, "peaks": [[59.012501, 598.0], [60.015701, 94.0], [71.012398, 617.0], [72.015503, 81.0], [73.028, 449.0], [78.957603, 136.0], [89.023003, 797.0], [90.026299, 193.0], [91.027, 123.0], [92.926498, 486.0], [94.923698, 335.0], [96.920998, 84.0], [96.958702, 186.0], [97.028198, 291.0], [98.031601, 99.0], [101.023102, 898.0], [102.026199, 295.0], [102.955498, 316.0], [113.023102, 295.0], [114.026703, 122.0], [119.033798, 240.0], [143.033707, 219.0], [145.037003, 90.0], [161.044403, 602.0], [162.048096, 478.0], [163.0495, 317.0], [165.040802, 84.0], [170.883408, 217.0], [176.898895, 573.0], [178.896194, 98.0], [179.055695, 379.0], [180.059204, 327.0], [181.059906, 266.0], [186.929001, 136.0], [221.067307, 347.0], [222.070007, 404.0], [222.894302, 108.0], [223.071701, 248.0], [228.843903, 332.0], [238.877396, 657.0], [244.888, 729.0], [249.589905, 80.0], [254.858398, 272.0], [260.87381, 999.0], [265.082092, 93.0], [296.837402, 151.0], [312.816895, 333.0], [380.088196, 174.0], [380.822388, 129.0], [381.089508, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 133.0898 Da; putative annotation: N/A; putative formula: C9H11N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344891", "EXTRACTSCAN": "23352", "SCANS": "23352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-7912000000-fa488eedd4094b9e1c3e"}, "peaks": [[57.0345, 324.0], [59.013802, 662.0], [71.013901, 249.0], [72.993202, 653.0], [73.029602, 519.0], [79.957497, 401.0], [80.965401, 567.0], [83.050301, 218.0], [85.029701, 291.0], [86.024902, 164.0], [87.009003, 611.0], [87.045303, 194.0], [95.050499, 212.0], [97.029503, 158.0], [99.008904, 213.0], [99.045303, 247.0], [101.024597, 213.0], [108.0457, 162.0], [109.065903, 151.0], [110.024803, 165.0], [111.008904, 189.0], [111.045403, 254.0], [112.040703, 347.0], [113.024597, 293.0], [113.060898, 170.0], [121.066002, 204.0], [122.061302, 163.0], [124.040398, 284.0], [125.024803, 329.0], [125.060898, 180.0], [126.056099, 208.0], [135.081696, 151.0], [138.056198, 512.0], [150.092697, 212.0], [152.071793, 200.0], [156.067001, 999.0], [162.092697, 158.0], [164.071793, 164.0], [176.109299, 208.0], [176.116699, 203.0], [178.087708, 150.0], [194.127304, 290.0], [206.082504, 213.0], [206.119202, 251.0], [220.098099, 182.0], [238.117096, 230.0], [282.105804, 301.0], [282.132996, 259.0], [326.09549, 710.0], [326.128113, 836.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine (delta mass: 4.4377 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S054:scan:5739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344892", "EXTRACTSCAN": "23353", "SCANS": "23353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-9caa0d80f9218d08e417"}, "peaks": [[111.017899, 227.0], [153.035294, 532.0], [243.061798, 999.0], [243.076599, 999.0], [244.077499, 168.0], [244.120499, 673.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 18.0106 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:4909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344893", "EXTRACTSCAN": "23354", "SCANS": "23354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1819000000-ef7dc16bbf974b9ea683"}, "peaks": [[60.646, 56.0], [69.579201, 112.0], [69.583298, 189.0], [95.883499, 59.0], [96.778603, 99.0], [107.048599, 63.0], [120.056396, 65.0], [121.0644, 189.0], [123.080299, 137.0], [134.035507, 56.0], [135.043594, 81.0], [135.080093, 579.0], [137.059998, 60.0], [149.023102, 152.0], [149.059601, 172.0], [151.039001, 93.0], [153.090302, 91.0], [161.023407, 99.0], [162.031097, 132.0], [163.038803, 184.0], [167.069794, 61.0], [173.060806, 71.0], [174.432297, 54.0], [177.054901, 90.0], [179.032501, 62.0], [187.075897, 57.0], [195.961105, 52.0], [209.081207, 69.0], [217.086807, 76.0], [270.618408, 51.0], [299.128601, 168.0], [311.129913, 72.0], [317.138611, 130.0], [317.1745, 73.0], [329.139404, 58.0], [331.118713, 61.0], [343.118195, 258.0], [343.155396, 999.0], [361.128204, 386.0], [361.165985, 748.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 548.1522 Da; putative annotation: N/A; putative formula: C24H32N6OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344894", "EXTRACTSCAN": "23355", "SCANS": "23355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-3910000000-2dcd45aa130dea8c644d"}, "peaks": [[57.033199, 16.0], [59.012402, 88.0], [60.991699, 15.0], [67.017502, 31.0], [69.033203, 15.0], [71.012398, 75.0], [72.9916, 22.0], [73.028, 11.0], [75.007301, 100.0], [81.033096, 11.0], [85.028, 120.0], [87.007301, 97.0], [89.023003, 30.0], [91.800797, 21.0], [93.033203, 275.0], [95.012299, 29.0], [99.007301, 67.0], [103.002098, 20.0], [111.043701, 74.0], [113.023003, 187.0], [115.002296, 13.0], [117.017998, 29.0], [121.028099, 637.0], [122.030998, 19.0], [129.017807, 22.0], [134.035904, 75.0], [137.022903, 20.0], [149.059494, 12.0], [155.034195, 28.0], [173.044403, 458.0], [175.023697, 17.0], [191.055099, 999.0], [192.058304, 29.0], [193.0495, 132.0], [231.050293, 44.0], [249.061096, 438.0], [250.064499, 15.0], [283.023407, 14.0], [284.032196, 11.0], [285.040314, 10.0], [367.102112, 23.0], [371.097687, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 188.0833 Da; putative annotation: 4-Hydroxy-3-(3-methylbut-2-enyl)benzoic acid; putative formula: C12H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run299:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344895", "EXTRACTSCAN": "23356", "SCANS": "23356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-5974000000-594e78aa705dbe6e370d"}, "peaks": [[54.954102, 13.0], [58.005299, 46.0], [59.0107, 18.0], [59.013199, 186.0], [71.013397, 277.0], [72.9925, 57.0], [85.029198, 55.0], [89.024101, 171.0], [91.346199, 13.0], [101.024399, 81.0], [106.042503, 151.0], [109.029198, 12.0], [113.024498, 74.0], [119.035103, 56.0], [121.030197, 17.0], [122.937599, 15.0], [138.032303, 277.0], [161.097198, 676.0], [163.076294, 16.0], [182.022202, 41.0], [205.086899, 999.0], [217.088501, 18.0], [247.097702, 169.0], [277.108307, 39.0], [307.116699, 97.0], [365.727997, 15.0], [367.139709, 640.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 176.0477 Da; putative annotation: 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol; putative formula: C9H8N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:1992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344896", "EXTRACTSCAN": "23357", "SCANS": "23357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-4900000000-08eeb6f4c7cf46fad23d"}, "peaks": [[51.912498, 39.0], [54.891701, 35.0], [59.012501, 208.0], [71.012398, 74.0], [73.071198, 35.0], [76.451302, 38.0], [85.028099, 237.0], [87.007202, 52.0], [89.023399, 38.0], [91.9571, 38.0], [95.012703, 52.0], [99.007401, 97.0], [113.023003, 135.0], [118.916496, 46.0], [134.462097, 46.0], [137.059998, 299.0], [163.038895, 84.0], [165.054901, 87.0], [175.039093, 146.0], [193.032806, 60.0], [193.050095, 999.0], [272.853912, 44.0], [369.082886, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 192.0643 Da; putative annotation: N/A; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A45M_Neg_MS2_rep3:scan:735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344897", "EXTRACTSCAN": "23358", "SCANS": "23358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6409000000-c48ebcf06baf752d6298"}, "peaks": [[52.601101, 57.0], [56.263, 61.0], [56.841099, 65.0], [56.8438, 60.0], [59.013802, 222.0], [64.452202, 84.0], [71.013901, 181.0], [72.993103, 71.0], [73.0298, 68.0], [78.959297, 86.0], [80.523903, 59.0], [80.965202, 209.0], [83.050003, 64.0], [85.029404, 120.0], [87.009003, 110.0], [89.024696, 108.0], [96.959999, 253.0], [97.053398, 57.0], [99.045097, 63.0], [101.0243, 152.0], [101.367996, 52.0], [102.926804, 64.0], [113.0242, 74.0], [116.928497, 85.0], [117.620102, 62.0], [127.0401, 60.0], [137.060303, 93.0], [139.0392, 58.0], [151.523804, 68.0], [161.096695, 96.0], [163.061707, 327.0], [163.075195, 85.0], [177.077499, 117.0], [205.087204, 151.0], [205.123398, 101.0], [211.359894, 64.0], [309.119385, 691.0], [311.076508, 200.0], [311.114197, 162.0], [337.098511, 77.0], [355.028412, 114.0], [355.066498, 485.0], [355.106903, 999.0], [355.150208, 75.0], [355.283386, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 218.0949 Da; putative annotation: N/A; putative formula: C6H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344898", "EXTRACTSCAN": "23359", "SCANS": "23359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9830200000-80b8a7ec53668de64b8f"}, "peaks": [[57.033501, 397.0], [59.012901, 670.0], [69.033699, 225.0], [71.012604, 428.0], [72.992104, 787.0], [73.028503, 966.0], [75.007599, 515.0], [81.0336, 261.0], [83.012604, 368.0], [85.028198, 487.0], [87.007698, 661.0], [95.049202, 284.0], [97.028397, 562.0], [99.0075, 413.0], [99.0439, 349.0], [101.0233, 414.0], [107.049301, 294.0], [109.064796, 267.0], [111.007103, 264.0], [111.043999, 339.0], [113.023003, 377.0], [113.059998, 275.0], [121.064796, 278.0], [123.0439, 412.0], [125.023399, 314.0], [125.059998, 330.0], [127.038902, 301.0], [137.059906, 345.0], [139.0392, 300.0], [139.075607, 221.0], [145.065399, 227.0], [151.039307, 227.0], [151.075394, 291.0], [153.054504, 239.0], [163.076401, 375.0], [175.075897, 231.0], [177.091507, 315.0], [179.070297, 262.0], [191.1073, 257.0], [203.1073, 267.0], [215.107605, 226.0], [217.122299, 234.0], [219.362106, 999.0], [235.097397, 221.0], [247.095901, 230.0], [261.114197, 250.0], [273.113007, 302.0], [409.190887, 230.0], [455.143585, 964.0], [455.203094, 914.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 46.0061 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344899", "EXTRACTSCAN": "23360", "SCANS": "23360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066u-9101000000-ce97f13eda2883052712"}, "peaks": [[51.437, 102.0], [51.947498, 122.0], [59.013901, 590.0], [61.395199, 100.0], [61.988098, 97.0], [68.1045, 98.0], [69.051102, 999.0], [70.426102, 122.0], [71.013802, 454.0], [75.855598, 105.0], [85.6399, 115.0], [89.024399, 445.0], [99.925797, 273.0], [119.0345, 140.0], [139.983093, 120.0], [179.056198, 173.0], [200.860306, 128.0], [262.711304, 138.0], [341.109314, 639.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinoline-2,7-diol (delta mass: 42.0101 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:18:scan:3553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344900", "EXTRACTSCAN": "23361", "SCANS": "23361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0920000000-57611f5b0e4a1ae4788b"}, "peaks": [[116.051804, 37.0], [128.051407, 17.0], [130.066696, 136.0], [146.061005, 244.0], [156.044907, 70.0], [173.016602, 13.0], [174.054306, 999.0], [175.0578, 40.0], [216.066101, 386.0], [216.082001, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 220.2229 Da; putative annotation: N/A; putative formula: C16H28)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344901", "EXTRACTSCAN": "23362", "SCANS": "23362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-7910000000-94c28d111ac22237aca7"}, "peaks": [[57.0336, 246.0], [59.012798, 618.0], [69.0336, 237.0], [71.012802, 440.0], [72.991898, 877.0], [73.028397, 806.0], [75.007599, 693.0], [81.033798, 248.0], [83.012901, 320.0], [83.048698, 287.0], [85.028503, 680.0], [87.007797, 559.0], [93.0336, 278.0], [95.049103, 311.0], [97.028198, 493.0], [99.007401, 533.0], [99.044296, 361.0], [101.023399, 621.0], [107.049004, 231.0], [109.028999, 370.0], [111.007301, 312.0], [111.0439, 273.0], [113.022797, 329.0], [113.0597, 246.0], [115.919601, 380.0], [116.927101, 855.0], [121.064903, 243.0], [123.043999, 578.0], [125.872299, 444.0], [127.038902, 303.0], [129.018204, 264.0], [139.039795, 379.0], [141.054199, 347.0], [151.076004, 233.0], [160.841599, 485.0], [161.058594, 322.0], [163.075699, 402.0], [167.070404, 288.0], [173.059998, 300.0], [175.076202, 236.0], [177.054596, 287.0], [179.070206, 342.0], [195.065704, 255.0], [219.207199, 999.0], [219.233597, 535.0], [259.0961, 268.0], [303.134186, 284.0], [303.167908, 245.0], [345.136688, 234.0], [527.189514, 978.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 129.9124 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:8776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344902", "EXTRACTSCAN": "23363", "SCANS": "23363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-8962000000-0e6bfd58be4735adea2e"}, "peaks": [[51.467701, 105.0], [52.4767, 120.0], [52.746799, 107.0], [59.012402, 999.0], [66.130402, 166.0], [71.012398, 165.0], [73.028099, 198.0], [74.0233, 116.0], [75.007103, 161.0], [77.688904, 134.0], [78.957497, 175.0], [83.048698, 168.0], [85.028, 473.0], [95.0121, 208.0], [96.958397, 241.0], [99.007301, 221.0], [110.939301, 437.0], [110.973999, 254.0], [113.022697, 920.0], [116.970596, 708.0], [121.027802, 141.0], [141.014999, 399.0], [171.101303, 133.0], [173.115997, 132.0], [175.024094, 210.0], [197.059296, 609.0], [197.1539, 155.0], [202.263504, 142.0], [211.095505, 135.0], [221.304306, 276.0], [241.048492, 938.0], [241.071793, 121.0], [241.104294, 216.0], [241.143295, 588.0], [241.2155, 218.0], [262.961792, 193.0], [286.972198, 155.0], [292.535797, 127.0], [310.544403, 125.0], [323.148712, 355.0], [323.184296, 562.0], [323.222809, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HARMANE CollisionEnergy:205060 (delta mass: 61.1029 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020311_21:scan:2631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344903", "EXTRACTSCAN": "23364", "SCANS": "23364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-4432b8b3c3fb3ee462c6"}, "peaks": [[174.919296, 150.0], [181.085403, 999.0], [182.082397, 63.0], [196.949997, 14.0], [198.076599, 15.0], [242.088898, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 256.1103 Da; putative annotation: N/A; putative formula: C9H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344904", "EXTRACTSCAN": "23365", "SCANS": "23365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9331200000-c965388473e26c48dbfa"}, "peaks": [[50.349499, 245.0], [50.545101, 326.0], [57.033501, 248.0], [59.012699, 798.0], [71.012802, 310.0], [72.991798, 379.0], [73.028297, 902.0], [75.007698, 497.0], [82.245796, 239.0], [85.028603, 403.0], [87.007599, 337.0], [90.143097, 240.0], [97.028503, 443.0], [101.023697, 274.0], [111.044502, 327.0], [113.023399, 316.0], [114.379303, 256.0], [115.296204, 255.0], [121.065498, 285.0], [177.0905, 275.0], [185.096298, 288.0], [219.066299, 299.0], [225.779602, 532.0], [229.123306, 357.0], [255.103104, 313.0], [255.136505, 300.0], [317.138611, 376.0], [364.345795, 241.0], [391.178711, 306.0], [423.401306, 284.0], [437.185211, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 261.0793 Da; putative annotation: N/A; putative formula: C10H19N3O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S6-0803-NEG:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344905", "EXTRACTSCAN": "23366", "SCANS": "23366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054p-2293300000-048d084ea9ff63888981"}, "peaks": [[96.968697, 824.0], [102.057999, 119.0], [128.029404, 44.0], [128.035599, 288.0], [138.976303, 69.0], [146.045502, 355.0], [200.061905, 277.0], [210.989105, 171.0], [210.999695, 169.0], [229.009995, 999.0], [242.066605, 305.0], [259.012909, 284.0], [259.020813, 63.0], [260.026611, 600.0], [340.044098, 144.0], [358.049286, 852.0], [490.087097, 477.0], [490.101807, 429.0], [490.119507, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 537.511 Da; putative annotation: N/A; putative formula: C34H67NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.533000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:24M.N5:scan:11967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344906", "EXTRACTSCAN": "23367", "SCANS": "23367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-1080014900-c0a5f6f88787dd085823"}, "peaks": [[78.957497, 100.0], [78.962898, 18.0], [96.968597, 27.0], [241.010101, 787.0], [241.024399, 18.0], [259.011902, 20.0], [259.02179, 374.0], [259.036591, 20.0], [542.307983, 48.0], [542.315125, 27.0], [542.319824, 29.0], [584.316772, 57.0], [584.321777, 51.0], [584.326721, 36.0], [616.460327, 23.0], [616.467896, 37.0], [616.473022, 40.0], [634.478027, 155.0], [634.483215, 152.0], [634.490906, 93.0], [634.498596, 39.0], [634.503723, 18.0], [634.516602, 17.0], [793.839722, 15.0], [793.848328, 18.0], [793.859802, 24.0], [793.865479, 23.0], [793.871277, 20.0], [793.879883, 17.0], [793.888489, 20.0], [796.331177, 15.0], [796.359985, 19.0], [796.385925, 16.0], [796.391724, 17.0], [796.40033, 18.0], [796.411804, 17.0], [796.431885, 22.0], [796.532776, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 84.0487 Da; putative annotation: N/A; putative formula: C5H9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:1161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344907", "EXTRACTSCAN": "23368", "SCANS": "23368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9731100000-c1f7749815445e8cd29d"}, "peaks": [[57.033699, 328.0], [59.012901, 749.0], [66.637604, 233.0], [71.012901, 502.0], [71.049103, 258.0], [72.992104, 999.0], [73.028503, 579.0], [79.956299, 285.0], [80.964203, 528.0], [83.049202, 320.0], [85.028603, 381.0], [87.007797, 838.0], [96.959198, 352.0], [97.028702, 242.0], [99.044296, 312.0], [109.028603, 261.0], [111.007896, 326.0], [113.023598, 448.0], [113.060097, 306.0], [116.927498, 401.0], [121.064903, 455.0], [123.044197, 314.0], [123.080704, 246.0], [125.023697, 381.0], [125.059799, 352.0], [128.034698, 238.0], [135.080505, 249.0], [137.059998, 307.0], [151.075806, 270.0], [153.055298, 286.0], [167.070404, 226.0], [189.091599, 275.0], [191.107407, 360.0], [193.086807, 314.0], [201.128098, 301.0], [203.107605, 244.0], [209.783401, 342.0], [209.795502, 275.0], [210.149506, 274.0], [217.123093, 272.0], [261.14859, 242.0], [263.09259, 267.0], [291.125793, 315.0], [305.141296, 285.0], [349.130096, 278.0], [367.14151, 253.0], [411.095001, 244.0], [411.130096, 273.0], [428.476898, 226.0], [437.111115, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 146.0736 Da; putative annotation: N/A; putative formula: C3H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S29_neg_2:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344908", "EXTRACTSCAN": "23369", "SCANS": "23369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7925000000-3a965397ddc6e132bee7"}, "peaks": [[57.033699, 288.0], [59.012901, 669.0], [71.013, 509.0], [72.992302, 628.0], [73.028603, 431.0], [79.956398, 419.0], [80.964302, 867.0], [83.0494, 327.0], [85.028702, 615.0], [87.008003, 706.0], [87.044197, 339.0], [95.049896, 236.0], [97.028999, 341.0], [99.044403, 448.0], [101.023697, 364.0], [109.028503, 254.0], [109.065399, 285.0], [111.044403, 482.0], [113.023804, 507.0], [113.060097, 398.0], [115.0392, 285.0], [123.044502, 608.0], [125.059898, 311.0], [126.904297, 323.0], [127.039101, 294.0], [135.044693, 265.0], [137.060593, 435.0], [141.055099, 291.0], [149.060593, 246.0], [151.076202, 298.0], [153.055298, 523.0], [163.076294, 340.0], [167.070404, 333.0], [175.074799, 215.0], [177.092697, 221.0], [181.086105, 231.0], [189.091599, 271.0], [205.124695, 217.0], [209.081696, 256.0], [221.080399, 818.0], [229.085907, 246.0], [289.106903, 219.0], [303.146515, 231.0], [307.121185, 466.0], [325.130188, 723.0], [325.167999, 309.0], [371.08609, 887.0], [371.132385, 999.0], [371.173187, 582.0], [371.215912, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 309.0895 Da; putative annotation: N/A; putative formula: C14H15NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:4391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344909", "EXTRACTSCAN": "23370", "SCANS": "23370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-5e0e570a212e5e421b5f"}, "peaks": [[71.012802, 81.0], [71.013397, 114.0], [71.014, 113.0], [71.014503, 80.0], [72.991997, 145.0], [72.992599, 240.0], [72.993103, 251.0], [72.993698, 161.0], [85.027603, 187.0], [85.028297, 391.0], [85.029099, 605.0], [85.0298, 589.0], [85.030502, 371.0], [85.031303, 172.0], [99.008003, 95.0], [99.009003, 108.0], [99.009903, 88.0], [107.035004, 102.0], [107.036003, 242.0], [107.037102, 392.0], [107.038101, 417.0], [107.0392, 273.0], [107.040199, 132.0], [113.0214, 149.0], [113.022499, 341.0], [113.023697, 548.0], [113.024803, 562.0], [113.025902, 366.0], [113.0271, 181.0], [129.015396, 139.0], [129.016693, 414.0], [129.018097, 733.0], [129.019501, 999.0], [129.020905, 828.0], [129.022293, 492.0], [129.023697, 178.0], [147.024902, 72.0], [147.026596, 242.0], [147.028198, 419.0], [147.029907, 529.0], [147.031601, 396.0], [147.033295, 223.0], [147.035004, 68.0], [150.051697, 126.0], [150.053497, 267.0], [150.055206, 411.0], [150.057007, 394.0], [150.058701, 250.0], [150.060501, 113.0], [175.024002, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344910", "EXTRACTSCAN": "23371", "SCANS": "23371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9220000000-1e8e0ab90803622c386f"}, "peaks": [[50.2187, 109.0], [57.0331, 207.0], [59.012501, 138.0], [66.013496, 120.0], [70.321198, 127.0], [71.012497, 136.0], [74.256104, 120.0], [74.348, 141.0], [75.007301, 999.0], [79.955902, 563.0], [85.028, 896.0], [112.015099, 325.0], [113.022697, 251.0], [124.005997, 318.0], [201.993896, 196.0], [223.335403, 140.0], [265.091705, 670.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole-3-acetonitrile CollisionEnergy:102040 (delta mass: 94.0 Da; putative annotation: N/A; putative formula: C4H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_E8_561:scan:157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344911", "EXTRACTSCAN": "23372", "SCANS": "23372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-8339a9284418a7be3d48"}, "peaks": [[57.033699, 35.0], [59.012901, 11.0], [67.018097, 53.0], [85.0289, 44.0], [87.008202, 172.0], [111.008598, 999.0], [173.009094, 79.0], [187.061203, 21.0], [191.019699, 56.0], [249.061401, 75.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 548.2721 Da; putative annotation: N/A; putative formula: C25H32N12O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344912", "EXTRACTSCAN": "23373", "SCANS": "23373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-4900060000-22a66b46e49d054ccbd3"}, "peaks": [[71.012703, 79.0], [72.905197, 38.0], [72.991798, 96.0], [73.028198, 65.0], [75.007401, 105.0], [85.028099, 349.0], [85.064499, 98.0], [87.0439, 91.0], [95.012604, 81.0], [97.064796, 90.0], [111.080498, 158.0], [113.023201, 662.0], [113.059303, 375.0], [114.910698, 46.0], [118.3554, 43.0], [123.080597, 93.0], [125.0961, 46.0], [133.013702, 47.0], [139.075806, 70.0], [169.086105, 136.0], [175.0242, 181.0], [178.050598, 54.0], [195.101898, 92.0], [266.105988, 60.0], [280.120697, 57.0], [340.162415, 52.0], [486.250214, 199.0], [504.260498, 411.0], [547.265808, 999.0], [723.525879, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 97.9483 Da; putative annotation: N/A; putative formula: C3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.984000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:3940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344913", "EXTRACTSCAN": "23374", "SCANS": "23374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i0-8950000000-ba3547e8d27afc80426f"}, "peaks": [[55.017399, 13.0], [57.033001, 29.0], [59.012299, 709.0], [71.012398, 58.0], [71.015999, 13.0], [72.991501, 42.0], [75.007202, 206.0], [76.978302, 65.0], [78.957703, 20.0], [78.975601, 52.0], [85.027901, 321.0], [85.033699, 20.0], [87.007004, 54.0], [89.022697, 43.0], [95.012199, 122.0], [96.967903, 14.0], [99.007103, 142.0], [100.902603, 12.0], [101.022301, 12.0], [103.001801, 80.0], [111.007004, 12.0], [113.022598, 999.0], [114.025497, 16.0], [115.0019, 36.0], [116.927299, 13.0], [117.0177, 65.0], [126.999603, 143.0], [128.033401, 15.0], [129.017502, 40.0], [134.044998, 16.0], [141.014893, 63.0], [149.058701, 36.0], [157.0121, 28.0], [172.952606, 71.0], [175.022903, 303.0], [187.9758, 48.0], [189.955505, 22.0], [193.032196, 16.0], [207.965607, 71.0], [208.928894, 14.0], [211.061295, 12.0], [229.016006, 68.0], [231.965698, 101.0], [232.973099, 39.0], [234.998306, 11.0], [236.997604, 13.0], [253.010406, 257.0], [255.007507, 247.0], [290.983612, 455.0], [291.094788, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 41.017 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_8:scan:359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344914", "EXTRACTSCAN": "23375", "SCANS": "23375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9522000000-bf874273bc576f3e1a1d"}, "peaks": [[57.033699, 384.0], [57.441799, 330.0], [58.016499, 352.0], [59.012798, 773.0], [71.012901, 547.0], [72.992104, 530.0], [73.028702, 920.0], [80.964203, 542.0], [83.013, 364.0], [85.0289, 604.0], [87.008202, 605.0], [95.048897, 359.0], [96.959198, 416.0], [99.044296, 415.0], [101.023804, 505.0], [103.8172, 334.0], [113.0242, 416.0], [118.242401, 308.0], [121.065399, 371.0], [124.993797, 333.0], [133.065308, 547.0], [135.080307, 493.0], [147.080307, 395.0], [152.071198, 345.0], [189.091202, 583.0], [203.071899, 389.0], [205.086197, 428.0], [225.663193, 676.0], [235.782806, 302.0], [277.108398, 432.0], [321.100494, 397.0], [339.113586, 999.0], [347.131989, 405.0], [365.089996, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 176.0477 Da; putative annotation: N/A; putative formula: C3H8N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:3815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344915", "EXTRACTSCAN": "23376", "SCANS": "23376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9510000000-28f807004bfd8d69ef00"}, "peaks": [[50.7257, 132.0], [52.7659, 155.0], [54.003601, 142.0], [56.215599, 193.0], [59.012501, 408.0], [66.2435, 174.0], [71.012398, 614.0], [72.991699, 350.0], [73.232399, 169.0], [75.007103, 248.0], [85.028198, 628.0], [85.912399, 173.0], [87.007301, 801.0], [89.022697, 217.0], [99.007896, 249.0], [113.023102, 632.0], [128.9599, 178.0], [133.064499, 191.0], [148.533798, 208.0], [155.070099, 175.0], [159.0289, 329.0], [177.054993, 999.0], [273.077911, 545.0], [310.037506, 224.0], [353.085388, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 129.9595 Da; putative annotation: N/A; putative formula: CH-2N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA1_C18neg:scan:10291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344916", "EXTRACTSCAN": "23377", "SCANS": "23377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9420000000-2bf73a8a746725669ab0"}, "peaks": [[55.017502, 57.0], [57.033199, 263.0], [59.012501, 381.0], [61.987099, 130.0], [69.033096, 45.0], [71.012398, 133.0], [71.048897, 52.0], [72.991699, 96.0], [73.028099, 90.0], [74.023399, 253.0], [75.007301, 999.0], [76.968697, 59.0], [78.957703, 107.0], [79.955902, 203.0], [80.963799, 80.0], [83.012299, 72.0], [83.048798, 53.0], [85.028, 752.0], [86.031403, 44.0], [87.007401, 175.0], [94.979103, 123.0], [95.012299, 109.0], [96.958702, 906.0], [97.028198, 71.0], [99.007401, 77.0], [101.023102, 59.0], [109.064598, 55.0], [112.984398, 103.0], [113.023102, 261.0], [118.964798, 45.0], [124.039299, 56.0], [129.0177, 51.0], [130.9823, 261.0], [131.983398, 47.0], [136.908707, 46.0], [136.931198, 88.0], [146.960098, 852.0], [158.9776, 104.0], [164.926605, 86.0], [174.955399, 549.0], [205.050003, 64.0], [214.925797, 87.0], [216.9216, 381.0], [217.922607, 44.0], [234.933304, 118.0], [237.187103, 51.0], [280.622803, 256.0], [281.123596, 84.0], [281.622406, 64.0], [287.169312, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 352.2617 Da; putative annotation: N/A; putative formula: C21H36O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:12575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344917", "EXTRACTSCAN": "23378", "SCANS": "23378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5950000000-ba3b7c85a0575e59b456"}, "peaks": [[50.025902, 67.0], [52.808201, 66.0], [55.845501, 68.0], [55.887402, 81.0], [56.168598, 58.0], [57.7449, 69.0], [57.9072, 54.0], [58.1353, 72.0], [63.690102, 61.0], [78.958702, 305.0], [79.5961, 77.0], [81.531403, 73.0], [88.695099, 88.0], [89.147003, 71.0], [91.913902, 121.0], [96.969704, 126.0], [107.013603, 77.0], [112.985802, 110.0], [131.424301, 75.0], [151.003799, 235.0], [152.995895, 999.0], [169.014404, 112.0], [171.1026, 358.0], [183.139206, 221.0], [191.174103, 79.0], [195.139404, 194.0], [206.9767, 66.0], [219.901703, 85.0], [233.369995, 88.0], [238.417404, 78.0], [241.011597, 537.0], [277.217194, 271.0], [295.227814, 359.0], [315.049103, 87.0], [552.173828, 88.0], [611.28241, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Ethylthio)-5-methoxy-1H-benzimidazole (delta mass: 30.0532 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ95_neg_1:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344918", "EXTRACTSCAN": "23379", "SCANS": "23379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-dfddf1b81ebe562a5112"}, "peaks": [[51.765598, 10.0], [79.956299, 17.0], [80.963997, 13.0], [96.958702, 38.0], [135.044693, 13.0], [149.095901, 20.0], [151.076004, 13.0], [163.075699, 10.0], [165.091202, 16.0], [166.026596, 17.0], [167.034103, 28.0], [175.039505, 26.0], [176.082993, 12.0], [178.026199, 11.0], [179.071106, 51.0], [181.049606, 14.0], [182.058807, 11.0], [189.054901, 99.0], [190.063507, 37.0], [191.070297, 11.0], [192.042496, 57.0], [192.078506, 13.0], [193.067093, 11.0], [193.086304, 17.0], [193.123093, 62.0], [193.159302, 13.0], [205.0858, 19.0], [207.065994, 999.0], [207.083801, 17.0], [216.989197, 21.0], [218.235504, 75.0], [222.089493, 346.0], [222.114395, 13.0], [237.037796, 11.0], [237.0793, 40.0], [237.112701, 120.0], [237.1492, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 158.1302 Da; putative annotation: N/A; putative formula: C9H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SIR24c:scan:6803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344919", "EXTRACTSCAN": "23380", "SCANS": "23380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-2900000000-410390a33b136678709c"}, "peaks": [[55.4632, 88.0], [71.012199, 129.0], [74.216599, 82.0], [74.866402, 96.0], [76.053398, 89.0], [80.733299, 88.0], [85.027702, 188.0], [91.352997, 96.0], [96.958397, 224.0], [100.261597, 93.0], [101.022797, 306.0], [101.7351, 100.0], [105.509697, 93.0], [109.882698, 91.0], [112.418098, 100.0], [129.0177, 999.0], [134.036194, 284.0], [135.042999, 99.0], [147.028503, 704.0], [161.023499, 195.0], [161.044296, 599.0], [186.632507, 114.0], [193.049393, 368.0], [214.365799, 102.0], [246.524307, 115.0], [286.863007, 102.0], [323.114197, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 177.0595 Da; putative annotation: N/A; putative formula: C5H13N3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL31:scan:806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344920", "EXTRACTSCAN": "23381", "SCANS": "23381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-d6763fb73a098e5d36a1"}, "peaks": [[59.014801, 31.0], [68.996696, 156.0], [73.028801, 23.0], [87.009804, 188.0], [108.047203, 210.0], [109.033897, 140.0], [111.0215, 85.0], [112.984703, 29.0], [118.072899, 88.0], [119.050697, 29.0], [122.061203, 297.0], [142.087204, 32.0], [147.031799, 98.0], [148.042404, 98.0], [150.055298, 834.0], [151.059494, 198.0], [156.981094, 34.0], [160.084305, 136.0], [166.050995, 450.0], [168.067093, 999.0], [173.114304, 71.0], [182.081696, 145.0], [194.060593, 187.0], [225.1138, 40.0], [267.186188, 132.0], [345.133698, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 664.5433 Da; putative annotation: N/A; putative formula: C44H72O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.566000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_54_11:scan:7291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344921", "EXTRACTSCAN": "23382", "SCANS": "23382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066u-4379000000-ef19eeb5f918a931e6e6"}, "peaks": [[66.723602, 462.0], [70.8274, 30.0], [76.5896, 30.0], [78.957802, 285.0], [82.351402, 31.0], [88.517799, 36.0], [91.4804, 35.0], [96.9683, 70.0], [100.268402, 37.0], [101.957397, 30.0], [107.651199, 40.0], [152.9953, 522.0], [209.842804, 31.0], [223.000793, 180.0], [241.011795, 897.0], [259.021698, 45.0], [273.258911, 38.0], [286.193909, 39.0], [293.984894, 36.0], [297.036407, 134.0], [298.427795, 35.0], [307.263794, 999.0], [317.247894, 782.0], [397.250702, 37.0], [473.753693, 34.0], [882.757019, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 656.5749 Da; putative annotation: N/A; putative formula: C44H80O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "915.597000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_60_22:scan:7524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344922", "EXTRACTSCAN": "23383", "SCANS": "23383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1259000000-3f68e35893ce71208204"}, "peaks": [[67.258102, 25.0], [78.957397, 298.0], [96.968102, 72.0], [152.994904, 436.0], [223.0009, 198.0], [241.011703, 705.0], [259.022186, 59.0], [297.037689, 80.0], [307.263702, 999.0], [309.279297, 843.0], [315.048401, 27.0], [445.272705, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 654.5594 Da; putative annotation: N/A; putative formula: C44H78O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "913.582000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_66_06:scan:7344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344923", "EXTRACTSCAN": "23384", "SCANS": "23384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1159000000-f79eb2b7dcc6f9ecf910"}, "peaks": [[78.957703, 299.0], [96.968399, 82.0], [134.984299, 11.0], [152.995102, 423.0], [223.001099, 221.0], [241.011795, 776.0], [259.022614, 61.0], [261.259003, 30.0], [297.037598, 77.0], [305.248108, 999.0], [309.279388, 952.0], [315.048187, 35.0], [445.272491, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00923 Demethoxycurcumin (delta mass: 44.2292 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:61:scan:5052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344924", "EXTRACTSCAN": "23385", "SCANS": "23385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0019000000-12fccaf57e227f3354be"}, "peaks": [[133.309692, 11.0], [216.991501, 17.0], [217.076706, 60.0], [218.079895, 154.0], [218.986694, 12.0], [233.068207, 73.0], [234.074997, 99.0], [248.996002, 13.0], [256.983887, 11.0], [335.332489, 256.0], [336.114899, 42.0], [337.117798, 999.0], [338.122009, 46.0], [381.108093, 270.0], [381.337585, 974.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 120.0057 Da; putative annotation: N/A; putative formula: C3H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H8:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344925", "EXTRACTSCAN": "23386", "SCANS": "23386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kui-5910000000-4c032473d76551c0ae7a"}, "peaks": [[57.3759, 257.0], [59.0131, 788.0], [71.013397, 371.0], [85.007797, 348.0], [89.024101, 999.0], [101.0243, 408.0], [102.523499, 233.0], [119.034897, 314.0], [122.9804, 270.0], [137.007401, 248.0], [139.290497, 264.0], [141.279404, 252.0], [154.027496, 365.0], [162.320007, 279.0], [168.042496, 297.0], [169.051193, 770.0], [181.051193, 704.0], [233.082703, 496.0], [442.403595, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 261.0611 Da; putative annotation: N/A; putative formula: C9H7N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S76_neg_2:scan:1345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344926", "EXTRACTSCAN": "23387", "SCANS": "23387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053f-8900000000-985f8d91c3fefcb3ecfa"}, "peaks": [[57.033699, 238.0], [59.013, 436.0], [71.012703, 145.0], [72.992203, 342.0], [78.250099, 110.0], [79.956497, 330.0], [80.963997, 600.0], [83.0494, 174.0], [83.818199, 116.0], [85.028603, 265.0], [86.023598, 134.0], [87.007797, 332.0], [87.044296, 137.0], [88.039398, 117.0], [89.882301, 119.0], [95.050003, 125.0], [96.959396, 367.0], [97.029198, 170.0], [99.044601, 214.0], [101.023399, 184.0], [104.164299, 117.0], [106.561501, 113.0], [109.840302, 119.0], [111.044403, 194.0], [113.023804, 200.0], [113.059799, 179.0], [113.764297, 128.0], [115.039902, 121.0], [115.920097, 171.0], [116.9282, 224.0], [121.0653, 153.0], [123.044601, 233.0], [125.023903, 185.0], [125.0597, 200.0], [126.903503, 168.0], [134.281296, 133.0], [135.045197, 163.0], [137.060394, 199.0], [149.060303, 130.0], [164.047897, 134.0], [191.054398, 999.0], [191.071304, 150.0], [200.045807, 133.0], [225.079407, 160.0], [233.118195, 140.0], [452.153809, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyltyramine sulfate (delta mass: 63.0182 Da; putative annotation: N/A; putative formula: C3HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:13797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344927", "EXTRACTSCAN": "23388", "SCANS": "23388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-4090000000-ede0a6dddcc365322339"}, "peaks": [[79.957603, 999.0], [80.965401, 175.0], [213.150406, 159.0], [215.019104, 795.0], [229.034607, 203.0], [230.042603, 203.0], [266.023712, 218.0], [275.056793, 370.0], [275.127289, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 282.1835 Da; putative annotation: N/A; putative formula: C16H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344928", "EXTRACTSCAN": "23389", "SCANS": "23389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000e-9620000000-603f3dacf02f3b3861f4"}, "peaks": [[55.018101, 63.0], [57.033501, 159.0], [59.012901, 199.0], [68.994499, 74.0], [69.033401, 141.0], [71.012802, 271.0], [71.049103, 50.0], [72.991997, 329.0], [73.028397, 137.0], [75.007797, 72.0], [81.033699, 47.0], [83.012299, 62.0], [83.0494, 80.0], [85.028397, 349.0], [87.007797, 447.0], [87.044197, 395.0], [95.012604, 116.0], [96.959099, 70.0], [97.028503, 234.0], [97.064903, 75.0], [99.007797, 500.0], [99.043999, 141.0], [101.023399, 129.0], [107.048401, 55.0], [109.028297, 69.0], [109.064201, 49.0], [111.008301, 63.0], [112.984703, 231.0], [113.023399, 409.0], [116.010597, 49.0], [123.007599, 96.0], [123.044296, 52.0], [125.022903, 65.0], [140.010193, 86.0], [141.018402, 959.0], [142.021194, 59.0], [151.039795, 50.0], [153.018402, 104.0], [158.020294, 70.0], [159.029099, 92.0], [209.154099, 55.0], [224.411697, 59.0], [299.186401, 999.0], [300.190399, 208.0], [339.181396, 65.0], [341.196991, 79.0], [349.160309, 46.0], [379.15741, 47.0], [415.165192, 48.0], [459.207611, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 372.05 Da; putative annotation: N/A; putative formula: C20H20O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:3442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344929", "EXTRACTSCAN": "23390", "SCANS": "23390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5951000000-5745c30053473a92e627"}, "peaks": [[58.8377, 34.0], [59.012402, 196.0], [71.013397, 117.0], [71.900803, 34.0], [73.030197, 34.0], [75.009499, 34.0], [83.014397, 34.0], [85.029099, 156.0], [87.006401, 117.0], [89.023598, 505.0], [97.024399, 39.0], [101.021103, 117.0], [112.680603, 39.0], [113.021004, 832.0], [114.523102, 34.0], [115.038002, 39.0], [119.036499, 196.0], [131.037598, 39.0], [143.036301, 39.0], [147.026993, 39.0], [149.041306, 78.0], [159.027405, 117.0], [161.050598, 78.0], [175.013107, 34.0], [179.052002, 310.0], [179.863495, 34.0], [180.504898, 34.0], [181.696396, 34.0], [195.987106, 34.0], [210.005295, 34.0], [210.343506, 39.0], [210.998306, 999.0], [214.081802, 34.0], [225.053406, 39.0], [231.063797, 34.0], [257.006714, 34.0], [267.008698, 34.0], [300.012207, 34.0], [300.516296, 34.0], [312.980194, 34.0], [327.065887, 34.0], [333.091614, 34.0], [362.965393, 34.0], [382.925293, 34.0], [402.987701, 34.0], [532.959717, 34.0], [551.286682, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 26.0156 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230517_03_HETE_100:scan:163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344930", "EXTRACTSCAN": "23391", "SCANS": "23391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9400000000-55e0024ba71d80ea5025"}, "peaks": [[41.003101, 378.0], [43.0187, 488.0], [57.0345, 150.0], [59.013699, 999.0], [61.916599, 98.0], [65.7929, 98.0], [67.602097, 108.0], [68.9981, 124.0], [69.034401, 292.0], [69.355598, 124.0], [69.672302, 112.0], [71.013802, 306.0], [71.050102, 261.0], [72.992897, 412.0], [73.029297, 139.0], [75.008499, 436.0], [81.0345, 185.0], [83.050003, 342.0], [83.772697, 103.0], [87.008598, 177.0], [87.044998, 365.0], [95.050102, 236.0], [97.029404, 101.0], [97.065598, 582.0], [99.045097, 256.0], [100.339699, 93.0], [111.045097, 238.0], [112.672203, 114.0], [115.040001, 282.0], [115.076599, 150.0], [116.253197, 101.0], [123.044998, 237.0], [127.040199, 185.0], [141.055695, 792.0], [143.034698, 95.0], [148.286697, 119.0], [155.302307, 98.0], [156.784607, 114.0], [159.066101, 662.0], [185.045197, 266.0], [193.551697, 101.0], [203.056198, 507.0], [203.092194, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 122.0413 Da; putative annotation: N/A; putative formula: C6H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:3094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344931", "EXTRACTSCAN": "23392", "SCANS": "23392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2c-2900000000-046c1c3c3b7b1e81500e"}, "peaks": [[81.033501, 37.0], [86.0233, 191.0], [87.007698, 41.0], [93.033096, 700.0], [94.036499, 252.0], [98.023697, 26.0], [107.049004, 143.0], [108.020302, 345.0], [108.052498, 50.0], [109.022797, 102.0], [112.002701, 886.0], [113.005997, 220.0], [114.018402, 116.0], [119.049301, 95.0], [120.052498, 49.0], [121.028297, 233.0], [122.031197, 140.0], [123.0439, 188.0], [124.046898, 102.0], [125.023201, 39.0], [130.0867, 34.0], [133.028702, 75.0], [134.034103, 29.0], [135.044205, 62.0], [137.0233, 32.0], [140.033997, 113.0], [147.0439, 25.0], [149.023193, 225.0], [150.026901, 107.0], [151.039001, 999.0], [151.050995, 49.0], [152.042603, 395.0], [163.075897, 50.0], [173.060501, 35.0], [176.071396, 70.0], [177.055603, 82.0], [178.058197, 35.0], [189.041901, 28.0], [190.050201, 49.0], [191.053101, 34.0], [219.053299, 58.0], [220.060501, 220.0], [221.064896, 137.0], [274.154694, 32.0], [275.130005, 30.0], [282.078613, 27.0], [302.148804, 28.0], [320.159393, 29.0], [433.174591, 29.0], [451.184906, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 43.938 Da; putative annotation: N/A; putative formula: H-2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_103:scan:1029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344932", "EXTRACTSCAN": "23393", "SCANS": "23393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0039000000-9626b85f300e8fba6608"}, "peaks": [[110.128998, 11.0], [139.067001, 16.0], [150.027496, 17.0], [151.150208, 12.0], [175.160294, 13.0], [177.129395, 17.0], [188.196594, 14.0], [193.148407, 18.0], [201.988297, 17.0], [203.026306, 17.0], [207.009003, 34.0], [219.306198, 13.0], [220.449997, 18.0], [221.134293, 63.0], [229.231201, 11.0], [239.160004, 30.0], [244.234406, 17.0], [247.150894, 46.0], [249.181595, 29.0], [251.073593, 17.0], [253.074493, 29.0], [264.131195, 15.0], [265.051788, 202.0], [267.242401, 12.0], [281.121185, 55.0], [282.217896, 23.0], [283.088989, 191.0], [290.229889, 14.0], [291.154999, 16.0], [295.215912, 23.0], [297.103485, 38.0], [298.152405, 13.0], [299.123993, 29.0], [303.083313, 19.0], [308.241699, 38.0], [309.141602, 378.0], [310.855896, 38.0], [321.080597, 26.0], [324.243591, 11.0], [324.989197, 137.0], [326.158813, 106.0], [327.142609, 801.0], [334.927704, 43.0], [339.154907, 32.0], [349.062195, 31.0], [349.66571, 18.0], [351.872314, 73.0], [352.381409, 61.0], [353.062592, 999.0], [361.833801, 13.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 406.1258 Da; putative annotation: Praeroside III; putative formula: C20H22O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:2322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344933", "EXTRACTSCAN": "23394", "SCANS": "23394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zms-4920000000-29878e0b298bc4f6e43b"}, "peaks": [[58.005299, 43.0], [59.0131, 177.0], [69.034103, 237.0], [71.013397, 588.0], [72.992699, 41.0], [73.028999, 83.0], [79.018402, 53.0], [81.034302, 52.0], [83.013603, 56.0], [85.029198, 483.0], [87.008499, 98.0], [89.0242, 233.0], [93.034302, 44.0], [95.013702, 325.0], [97.029404, 177.0], [99.008598, 135.0], [101.024399, 273.0], [107.013702, 151.0], [108.021797, 473.0], [109.029404, 293.0], [111.008797, 47.0], [113.024498, 249.0], [119.035004, 118.0], [121.029503, 319.0], [123.009003, 305.0], [124.0168, 47.0], [125.024498, 277.0], [131.035004, 59.0], [135.008499, 212.0], [137.024506, 426.0], [143.035004, 93.0], [149.0242, 127.0], [151.003601, 87.0], [152.011398, 90.0], [153.019394, 999.0], [161.045807, 201.0], [167.034698, 44.0], [169.065399, 58.0], [177.019196, 74.0], [195.029495, 94.0], [197.060806, 272.0], [221.066101, 137.0], [243.066299, 346.0], [243.089706, 43.0], [245.067795, 110.0], [263.077789, 105.0], [279.051605, 95.0], [297.061615, 527.0], [323.098785, 105.0], [459.115112, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 116.0472 Da; putative annotation: 2,3-Dihydroxy-2-methylbutanoic acid; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:1510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344934", "EXTRACTSCAN": "23395", "SCANS": "23395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-8920000000-cb646220e1259a42499a"}, "peaks": [[59.012402, 406.0], [70.712097, 275.0], [70.944901, 153.0], [71.012497, 582.0], [87.0439, 717.0], [101.022697, 142.0], [103.038696, 162.0], [113.023003, 145.0], [131.033493, 574.0], [151.059494, 999.0], [172.311798, 132.0], [265.036194, 181.0], [265.092102, 379.0], [265.125488, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 378.2402 Da; putative annotation: N/A; putative formula: C22H34O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:12226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344935", "EXTRACTSCAN": "23396", "SCANS": "23396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z3-9710010000-5e7716a1360a6b6d540e"}, "peaks": [[55.1521, 131.0], [59.013199, 716.0], [60.467499, 124.0], [65.848701, 175.0], [70.426003, 148.0], [71.013298, 756.0], [75.849197, 130.0], [76.713402, 128.0], [77.352798, 146.0], [78.742798, 128.0], [80.540398, 162.0], [83.483498, 132.0], [85.028999, 174.0], [85.7882, 165.0], [89.024101, 745.0], [91.784798, 148.0], [91.913002, 452.0], [92.362, 131.0], [93.004997, 142.0], [97.508499, 128.0], [99.008499, 172.0], [101.0243, 514.0], [104.2342, 154.0], [112.603302, 148.0], [112.985603, 999.0], [113.979401, 139.0], [116.104797, 152.0], [131.034897, 992.0], [157.792007, 138.0], [180.973495, 186.0], [191.056396, 609.0], [210.359207, 146.0], [240.510895, 148.0], [269.25119, 169.0], [275.201996, 196.0], [287.484009, 162.0], [289.830902, 162.0], [377.080688, 165.0], [472.373291, 195.0], [527.441284, 173.0], [541.304993, 188.0], [567.936829, 170.0], [587.306824, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 81.9687 Da; putative annotation: N/A; putative formula: C3H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:8373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344936", "EXTRACTSCAN": "23397", "SCANS": "23397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-9845000000-a61410978ac8499a7758"}, "peaks": [[78.957298, 456.0], [80.963997, 69.0], [96.968597, 999.0], [98.974098, 562.0], [124.009598, 486.0], [136.008408, 120.0], [138.979599, 91.0], [140.011505, 61.0], [146.936096, 62.0], [151.878296, 95.0], [152.8992, 127.0], [158.925095, 130.0], [160.929504, 195.0], [168.998199, 100.0], [176.938095, 102.0], [178.942596, 481.0], [241.013397, 359.0], [243.003906, 80.0], [243.026001, 80.0], [243.077301, 420.0], [340.973389, 285.0], [340.993591, 877.0], [341.20871, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1218.6786 Da; putative annotation: N/A; putative formula: C63H94N8O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1397.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8383:scan:478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344937", "EXTRACTSCAN": "23398", "SCANS": "23398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ita-1932000000-b3366da167f7f993b4f4"}, "peaks": [[71.015999, 44.0], [81.035698, 84.0], [83.014801, 106.0], [85.029602, 152.0], [89.023903, 143.0], [95.012001, 41.0], [97.034798, 92.0], [99.010597, 68.0], [99.044197, 320.0], [101.024399, 912.0], [111.004799, 48.0], [111.044701, 93.0], [112.9832, 108.0], [113.024902, 805.0], [119.034897, 555.0], [125.024101, 324.0], [127.039803, 47.0], [129.020004, 63.0], [131.033493, 151.0], [141.019104, 73.0], [143.034103, 327.0], [149.046295, 147.0], [153.0224, 58.0], [159.031601, 115.0], [161.0457, 765.0], [167.034195, 65.0], [179.055603, 999.0], [180.061005, 54.0], [181.049301, 52.0], [203.055496, 66.0], [221.067398, 954.0], [245.0625, 64.0], [263.075195, 255.0], [287.078705, 49.0], [323.09491, 113.0], [340.889587, 42.0], [383.116913, 59.0], [407.117004, 75.0], [425.121796, 53.0], [485.153809, 46.0], [1187.621826, 63.0], [1249.620361, 310.0], [1250.63501, 194.0], [1251.64563, 130.0], [1252.622681, 61.0], [1269.662231, 46.0], [1349.668457, 489.0], [1350.671997, 254.0], [1351.691528, 319.0], [1352.689209, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 61.0162 Da; putative annotation: N/A; putative formula: CH3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344938", "EXTRACTSCAN": "23399", "SCANS": "23399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ec-0900000000-3b8d2a7df2c208986c01"}, "peaks": [[53.249401, 15.0], [59.259899, 15.0], [72.009003, 124.0], [72.297401, 15.0], [91.518402, 16.0], [102.975601, 17.0], [128.050598, 20.0], [130.065994, 640.0], [130.076004, 33.0], [131.037003, 20.0], [131.050293, 41.0], [132.783493, 16.0], [144.045502, 90.0], [145.076797, 24.0], [146.061096, 168.0], [147.092697, 51.0], [148.101898, 18.0], [150.855103, 18.0], [165.326797, 16.0], [170.981003, 17.0], [172.040604, 19.0], [174.055893, 999.0], [190.050903, 571.0], [205.055496, 28.0], [218.044998, 43.0], [235.067703, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 106.0515 Da; putative annotation: N/A; putative formula: H7N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_104LM_SKWA-24-3-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run120:scan:4143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344939", "EXTRACTSCAN": "23400", "SCANS": "23400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2920000000-028f171a42f5b26fcbe8"}, "peaks": [[59.013199, 81.0], [61.017399, 24.0], [71.013298, 123.0], [72.016602, 18.0], [72.9925, 13.0], [73.017502, 31.0], [73.029099, 17.0], [85.028999, 29.0], [87.008202, 19.0], [89.0242, 169.0], [90.027496, 27.0], [91.028503, 52.0], [93.034302, 29.0], [99.008698, 12.0], [101.024399, 112.0], [102.027802, 29.0], [103.028603, 43.0], [113.024498, 66.0], [114.027496, 12.0], [115.028702, 26.0], [119.035004, 63.0], [120.038399, 14.0], [121.029404, 129.0], [121.039101, 39.0], [121.050598, 87.0], [122.053802, 21.0], [123.045197, 999.0], [128.035202, 22.0], [131.034805, 15.0], [134.048904, 17.0], [143.034698, 13.0], [145.039093, 13.0], [161.045807, 56.0], [162.048798, 23.0], [163.050003, 69.0], [179.056, 37.0], [180.059296, 11.0], [181.060593, 62.0], [285.042114, 90.0], [285.075897, 17.0], [285.107788, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 274.1774 Da; putative annotation: N/A; putative formula: C14H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344940", "EXTRACTSCAN": "23401", "SCANS": "23401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6900000000-0381e048b46d7487efa1"}, "peaks": [[55.017399, 37.0], [59.012501, 432.0], [61.9869, 53.0], [65.447701, 35.0], [71.012398, 395.0], [72.9916, 88.0], [75.007401, 45.0], [81.033501, 36.0], [85.028, 110.0], [87.007301, 141.0], [87.098198, 36.0], [88.893501, 38.0], [89.023102, 549.0], [91.7967, 72.0], [91.802803, 99.0], [93.033203, 271.0], [96.958801, 220.0], [96.968399, 49.0], [99.007103, 39.0], [101.022903, 312.0], [109.028099, 88.0], [111.043701, 81.0], [113.022903, 198.0], [113.924896, 133.0], [114.054398, 39.0], [114.932602, 75.0], [119.033699, 268.0], [127.002403, 77.0], [134.036194, 129.0], [134.058105, 35.0], [135.0439, 132.0], [137.022903, 174.0], [143.033493, 60.0], [161.022903, 206.0], [167.034195, 43.0], [173.044296, 166.0], [175.0401, 57.0], [179.033401, 95.0], [183.029297, 93.0], [191.055099, 999.0], [193.049698, 167.0], [197.045105, 74.0], [201.054306, 37.0], [257.045593, 95.0], [259.059814, 40.0], [285.041992, 59.0], [285.073792, 38.0], [290.358093, 38.0], [327.073303, 46.0], [367.104309, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 96.0575 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344941", "EXTRACTSCAN": "23402", "SCANS": "23402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-7590000000-a630c29da60407dd755c"}, "peaks": [[57.033501, 141.0], [59.0131, 122.0], [71.012901, 124.0], [72.992104, 230.0], [73.028503, 218.0], [75.007698, 805.0], [85.028397, 161.0], [87.007797, 202.0], [109.064903, 136.0], [113.059898, 371.0], [135.562393, 90.0], [139.075897, 100.0], [143.069702, 86.0], [143.417603, 81.0], [153.092194, 94.0], [171.102097, 190.0], [181.086395, 149.0], [199.096802, 290.0], [217.106094, 188.0], [218.080704, 115.0], [219.447205, 679.0], [219.647903, 79.0], [243.086807, 172.0], [261.095612, 999.0], [261.12851, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 44.0628 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:1_Palsa_ext:scan:1881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344942", "EXTRACTSCAN": "23403", "SCANS": "23403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052g-0290000000-0d5dbd9483e57fd65eaf"}, "peaks": [[57.033699, 45.0], [59.012901, 69.0], [71.049202, 40.0], [73.028297, 32.0], [83.049202, 37.0], [87.007599, 31.0], [95.0494, 30.0], [97.064903, 34.0], [106.041603, 58.0], [109.064697, 28.0], [119.0495, 23.0], [121.065102, 28.0], [123.080299, 41.0], [137.096405, 27.0], [147.080704, 48.0], [149.096497, 29.0], [161.096405, 574.0], [163.039093, 24.0], [163.112, 27.0], [165.091293, 21.0], [177.0914, 64.0], [177.128403, 27.0], [179.106995, 193.0], [187.076706, 25.0], [187.112198, 73.0], [189.128006, 36.0], [191.107407, 37.0], [192.005997, 63.0], [193.1595, 42.0], [205.052505, 26.0], [205.086807, 748.0], [205.121506, 171.0], [205.159195, 149.0], [207.139099, 22.0], [221.116898, 23.0], [221.154694, 26.0], [224.822601, 40.0], [231.067001, 30.0], [231.102203, 22.0], [231.138702, 121.0], [233.115494, 23.0], [249.077301, 999.0], [249.112793, 107.0], [249.149994, 342.0], [249.182495, 29.0], [275.128998, 24.0], [293.0672, 946.0], [293.102386, 102.0], [293.140289, 594.0], [293.176392, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALBUTAMOL (delta mass: 114.0009 Da; putative annotation: N/A; putative formula: C2H2N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:13_Lab_33_A5M_Neg_MS2_2_28_07_2021:scan:944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344943", "EXTRACTSCAN": "23404", "SCANS": "23404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0049000000-db14bd501fe33019c28a"}, "peaks": [[122.059898, 325.0], [122.060997, 325.0], [123.042702, 325.0], [137.097, 325.0], [188.039001, 325.0], [202.122192, 500.0], [218.119202, 325.0], [219.102905, 325.0], [220.100998, 325.0], [220.110001, 325.0], [220.138794, 325.0], [232.097, 325.0], [234.114594, 325.0], [246.110107, 325.0], [246.111694, 325.0], [262.14389, 824.0], [262.180298, 325.0], [263.129486, 325.0], [264.125214, 500.0], [264.135193, 325.0], [264.166687, 325.0], [290.105988, 325.0], [290.111206, 325.0], [290.140686, 325.0], [290.142487, 325.0], [290.145905, 325.0], [291.101013, 325.0], [306.108887, 325.0], [308.077698, 325.0], [308.0867, 325.0], [308.113586, 500.0], [308.118896, 824.0], [308.122498, 824.0], [308.126099, 500.0], [308.1315, 674.0], [308.149414, 824.0], [308.153015, 824.0], [308.161896, 325.0], [308.172699, 325.0], [352.098694, 500.0], [352.102509, 674.0], [352.106415, 999.0], [352.110199, 999.0], [352.112091, 999.0], [352.119812, 500.0], [352.131287, 500.0], [352.138885, 999.0], [352.144714, 824.0], [352.146606, 824.0], [352.160004, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 134.0697 Da; putative annotation: N/A; putative formula: C4H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344944", "EXTRACTSCAN": "23405", "SCANS": "23405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0900000000-47939e6ca1892609b7bb"}, "peaks": [[52.229599, 20.0], [53.129398, 19.0], [54.1894, 22.0], [57.274799, 23.0], [65.404999, 20.0], [68.312599, 23.0], [71.644302, 24.0], [73.040497, 63.0], [96.009003, 49.0], [109.0168, 269.0], [115.044701, 15.0], [115.051201, 999.0], [116.072098, 29.0], [117.384804, 28.0], [118.324303, 28.0], [152.071793, 115.0], [155.643295, 27.0], [196.061493, 976.0], [200.382202, 24.0], [201.200394, 25.0], [213.051407, 121.0], [312.121399, 102.0], [330.123993, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 303.0715 Da; putative annotation: N/A; putative formula: C11H9N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S72_neg_1:scan:2302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344945", "EXTRACTSCAN": "23406", "SCANS": "23406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9800000000-b1148bf16010e072be63"}, "peaks": [[57.0336, 194.0], [59.012901, 303.0], [61.987202, 64.0], [71.012901, 128.0], [71.049301, 82.0], [72.992203, 228.0], [73.028503, 175.0], [75.007698, 72.0], [78.917801, 86.0], [79.956398, 177.0], [80.915703, 70.0], [80.964302, 355.0], [83.049301, 124.0], [85.028503, 187.0], [87.008003, 321.0], [87.044296, 136.0], [95.049202, 110.0], [96.959099, 302.0], [97.028397, 113.0], [97.064796, 120.0], [99.044098, 163.0], [99.925102, 67.0], [101.059799, 70.0], [107.049202, 86.0], [109.064903, 137.0], [111.044197, 165.0], [113.023499, 111.0], [113.060303, 99.0], [115.039001, 123.0], [116.927696, 143.0], [123.044403, 106.0], [123.080803, 100.0], [125.059601, 134.0], [125.096298, 94.0], [126.904404, 117.0], [135.080902, 74.0], [137.096298, 86.0], [139.039597, 83.0], [139.075806, 114.0], [149.096695, 62.0], [151.075607, 95.0], [153.054504, 79.0], [153.091599, 81.0], [167.070404, 70.0], [179.070099, 69.0], [191.054504, 999.0], [220.468399, 166.0], [389.218292, 74.0], [448.121399, 101.0], [494.275391, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 372.2679 Da; putative annotation: N/A; putative formula: C25H32N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344946", "EXTRACTSCAN": "23407", "SCANS": "23407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9202050000-8b916314c74e8ec788cd"}, "peaks": [[59.012299, 69.0], [61.502602, 56.0], [62.571999, 56.0], [71.012398, 133.0], [72.899002, 64.0], [72.991501, 126.0], [75.007301, 353.0], [76.026604, 51.0], [76.055496, 53.0], [83.012398, 65.0], [85.028, 418.0], [89.972702, 75.0], [91.793297, 91.0], [98.723297, 59.0], [113.0233, 426.0], [184.948807, 66.0], [193.033997, 57.0], [219.661301, 64.0], [262.109894, 61.0], [335.042603, 80.0], [336.169403, 69.0], [381.514709, 70.0], [389.269989, 240.0], [565.30127, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannitol (delta mass: 129.0211 Da; putative annotation: N/A; putative formula: C8H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-NEB24a:scan:5334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344947", "EXTRACTSCAN": "23408", "SCANS": "23408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-2900000000-15868d18d0e806954507"}, "peaks": [[58.004601, 16.0], [59.012199, 109.0], [62.977402, 12.0], [71.012199, 194.0], [72.991501, 25.0], [84.562103, 12.0], [85.027802, 57.0], [85.577599, 13.0], [87.007202, 37.0], [87.203201, 11.0], [89.022797, 196.0], [89.748901, 14.0], [92.0495, 15.0], [92.191704, 18.0], [95.012398, 20.0], [99.007797, 13.0], [101.022903, 167.0], [104.610901, 11.0], [113.022903, 100.0], [118.028, 27.0], [119.0336, 82.0], [119.297798, 12.0], [120.0438, 40.0], [128.048706, 17.0], [131.034195, 27.0], [132.044205, 41.0], [134.059601, 20.0], [144.044006, 56.0], [146.023407, 999.0], [146.060303, 32.0], [146.253906, 13.0], [147.031097, 233.0], [148.038803, 129.0], [150.054596, 17.0], [158.059601, 19.0], [160.039001, 751.0], [162.056595, 13.0], [172.0392, 60.0], [174.054794, 108.0], [179.020996, 83.0], [186.054398, 39.0], [202.049698, 209.0], [214.049301, 62.0], [310.093109, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 67.8833 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D2:scan:62", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344948", "EXTRACTSCAN": "23409", "SCANS": "23409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9820000000-fd9e419bde2c934b3f5a"}, "peaks": [[59.013199, 408.0], [71.013397, 600.0], [72.992798, 259.0], [73.028999, 105.0], [75.008301, 193.0], [78.958603, 128.0], [83.049896, 134.0], [84.990501, 293.0], [85.029198, 153.0], [87.008598, 258.0], [87.044998, 125.0], [89.0243, 217.0], [89.925499, 160.0], [90.933403, 295.0], [95.050102, 83.0], [96.969597, 999.0], [97.029297, 129.0], [99.008797, 89.0], [99.044998, 121.0], [101.024498, 282.0], [105.019302, 146.0], [106.928596, 492.0], [111.009003, 122.0], [111.045403, 102.0], [113.024597, 280.0], [115.040298, 87.0], [119.034698, 164.0], [122.975998, 116.0], [123.045502, 106.0], [127.001404, 421.0], [129.019608, 81.0], [130.965103, 173.0], [131.035202, 174.0], [133.014496, 87.0], [135.030197, 99.0], [139.001404, 346.0], [141.056198, 124.0], [141.092407, 100.0], [143.035004, 80.0], [149.045898, 152.0], [158.960098, 127.0], [159.066803, 85.0], [160.939301, 233.0], [179.056198, 275.0], [185.046097, 150.0], [185.082306, 89.0], [211.082993, 146.0], [229.072006, 161.0], [247.045197, 331.0], [247.082199, 506.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"N-[2-(2-methylindol-3-yl)ethyl](3,4,5-trimethoxyphenyl)carboxamide CollisionEnergy:205060\"\" (delta mass: 18.0207 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060082:scan:1636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344949", "EXTRACTSCAN": "23410", "SCANS": "23410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0709000000-105f1b5985317a5fb9ba"}, "peaks": [[96.1474, 11.0], [107.553101, 12.0], [113.024399, 159.0], [113.613899, 13.0], [114.395699, 11.0], [117.019798, 14.0], [126.335899, 11.0], [127.584702, 11.0], [129.019302, 58.0], [131.034805, 26.0], [131.476395, 24.0], [131.488602, 18.0], [131.502396, 72.0], [131.508698, 35.0], [131.514999, 22.0], [131.518494, 42.0], [131.5345, 29.0], [134.808197, 11.0], [140.4758, 11.0], [144.462006, 13.0], [146.332397, 12.0], [157.014008, 148.0], [166.434402, 13.0], [175.024704, 175.0], [176.499603, 11.0], [178.024597, 12.0], [189.055206, 14.0], [193.035095, 205.0], [203.669098, 12.0], [209.117706, 31.0], [231.043396, 11.0], [242.927795, 13.0], [263.188812, 15.0], [267.159698, 51.0], [267.908905, 11.0], [289.481506, 12.0], [304.118195, 39.0], [304.15509, 68.0], [315.698792, 12.0], [325.1651, 217.0], [347.170898, 13.0], [356.15271, 49.0], [363.286987, 11.0], [367.175293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-methyl-6-(1,2,3,4-tetrahydroquinolylsulfonyl)hydroquinolin-2-one CollisionEnergy:102040\"\" (delta mass: 152.0024 Da; putative annotation: N/A; putative formula: C7H5O2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060095:scan:950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344950", "EXTRACTSCAN": "23411", "SCANS": "23411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019000000-c07c6c09f74d52a1e5ae"}, "peaks": [[169.014099, 12.0], [173.045395, 63.0], [179.034805, 38.0], [191.055893, 12.0], [203.034805, 100.0], [255.065994, 52.0], [299.055786, 86.0], [317.066406, 25.0], [325.056091, 21.0], [335.076904, 50.0], [343.066711, 25.0], [353.087494, 999.0], [354.090515, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 74.037 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:010_QC:scan:1545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344951", "EXTRACTSCAN": "23412", "SCANS": "23412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-7931000000-4edd9f8b2e83550bb8cf"}, "peaks": [[53.162399, 139.0], [59.013699, 370.0], [64.9142, 119.0], [71.013901, 358.0], [79.125298, 116.0], [86.470497, 128.0], [89.024498, 447.0], [91.040199, 301.0], [93.644798, 131.0], [94.8144, 123.0], [101.024399, 297.0], [113.024498, 283.0], [113.902802, 119.0], [119.034897, 118.0], [121.699097, 122.0], [123.483299, 112.0], [141.763504, 149.0], [154.050995, 999.0], [154.547302, 122.0], [166.051102, 154.0], [185.080307, 119.0], [202.071198, 127.0], [206.012299, 136.0], [210.761093, 546.0], [294.121613, 125.0], [303.429993, 201.0], [309.152313, 136.0], [366.699402, 132.0], [418.267212, 130.0], [430.514587, 150.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 138.0308 Da; putative annotation: N/A; putative formula: CH7N4O2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344952", "EXTRACTSCAN": "23413", "SCANS": "23413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ul0-6920000000-172b12cde5c3e5fa0348"}, "peaks": [[71.014, 999.0], [83.013901, 462.0], [85.029099, 649.0], [87.008598, 425.0], [93.038696, 487.0], [101.025703, 699.0], [113.024803, 574.0], [119.034698, 637.0], [131.051804, 774.0], [137.025208, 400.0], [137.103195, 187.0], [151.042892, 612.0], [151.491196, 262.0], [203.439606, 450.0], [204.325806, 212.0], [223.387695, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 61.9959 Da; putative annotation: N/A; putative formula: H2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:2312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344953", "EXTRACTSCAN": "23414", "SCANS": "23414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1945000000-389c66e8cf50cc2c905c"}, "peaks": [[58.575802, 19.0], [59.012501, 44.0], [72.138, 24.0], [80.963699, 117.0], [88.039398, 24.0], [89.022903, 32.0], [92.661598, 79.0], [113.070801, 31.0], [121.029198, 23.0], [123.043999, 34.0], [123.677002, 25.0], [131.046204, 30.0], [131.057205, 26.0], [133.028, 53.0], [136.052002, 145.0], [137.060593, 33.0], [143.056595, 152.0], [149.023407, 40.0], [149.060806, 26.0], [150.031403, 478.0], [151.039093, 122.0], [157.0616, 212.0], [162.031403, 39.0], [164.047501, 116.0], [165.055298, 113.0], [180.042297, 47.0], [191.811798, 26.0], [195.066299, 327.0], [201.087204, 30.0], [203.082596, 41.0], [209.045197, 232.0], [215.090393, 95.0], [237.077393, 113.0], [245.093796, 54.0], [246.096405, 38.0], [253.072601, 27.0], [257.115387, 39.0], [272.659088, 22.0], [283.096893, 96.0], [284.106903, 138.0], [299.129608, 204.0], [311.093506, 371.0], [343.119507, 999.0], [405.102203, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 916.4597 Da; putative annotation: N/A; putative formula: C49H60N10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1095.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344954", "EXTRACTSCAN": "23415", "SCANS": "23415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n2a-8891000130-f0fb5f8e8518fcd48c22"}, "peaks": [[85.028397, 127.0], [89.023399, 478.0], [96.959297, 226.0], [99.591301, 103.0], [101.023201, 317.0], [113.0233, 544.0], [119.033997, 112.0], [126.903503, 97.0], [143.033005, 122.0], [161.044205, 275.0], [202.207108, 101.0], [209.084198, 305.0], [217.956604, 184.0], [217.977997, 999.0], [303.149292, 154.0], [315.387787, 93.0], [465.691803, 99.0], [717.421326, 110.0], [735.442505, 131.0], [853.514282, 192.0], [897.485718, 499.0], [1059.533936, 636.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HORDENINE (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:19_b2t2_wt:scan:2462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344955", "EXTRACTSCAN": "23416", "SCANS": "23416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1910000000-9d329e208ccc58807391"}, "peaks": [[81.07, 34.0], [82.028801, 238.0], [95.036598, 19.0], [108.044701, 29.0], [121.052498, 354.0], [122.060303, 168.0], [136.039703, 41.0], [148.076096, 24.0], [153.042496, 143.0], [163.996002, 12.0], [164.107498, 999.0], [208.098007, 218.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 484.2158 Da; putative annotation: N/A; putative formula: C26H28N8S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CY:scan:1206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344956", "EXTRACTSCAN": "23417", "SCANS": "23417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q4i-6902100000-977c101e1907f39bc736"}, "peaks": [[54.082001, 136.0], [59.012699, 535.0], [71.012604, 589.0], [73.028297, 321.0], [79.017601, 298.0], [83.012398, 433.0], [84.530197, 121.0], [87.043999, 210.0], [97.028198, 278.0], [99.007401, 206.0], [101.023003, 511.0], [103.320602, 128.0], [108.581398, 117.0], [113.023102, 267.0], [115.038597, 198.0], [117.054604, 999.0], [125.023102, 358.0], [139.038803, 209.0], [140.930695, 134.0], [145.576004, 113.0], [156.713501, 140.0], [161.044601, 459.0], [165.639801, 142.0], [175.059998, 358.0], [303.158112, 344.0], [351.127808, 598.0], [409.172913, 633.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 25.978 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_48_Pool_Hilic_neg-Pool:scan:727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344957", "EXTRACTSCAN": "23418", "SCANS": "23418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-4900000000-398bca7ee7bbc4174193"}, "peaks": [[56.995899, 72.0], [59.013802, 367.0], [71.013603, 966.0], [83.052002, 348.0], [85.030403, 88.0], [87.011803, 445.0], [88.038696, 179.0], [90.007896, 453.0], [99.005699, 285.0], [100.937302, 384.0], [101.027702, 384.0], [101.060699, 576.0], [109.009399, 150.0], [115.003403, 768.0], [127.039703, 646.0], [129.054794, 217.0], [145.038498, 230.0], [145.047302, 518.0], [171.028595, 999.0], [171.051605, 375.0], [188.966293, 394.0], [188.981705, 788.0], [189.042007, 394.0], [189.076904, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 276.1726 Da; putative annotation: N/A; putative formula: C17H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ84_neg_1:scan:2659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344958", "EXTRACTSCAN": "23419", "SCANS": "23419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9620100000-3ac5cf5252f00238a65b"}, "peaks": [[57.0336, 609.0], [59.012901, 987.0], [71.012901, 299.0], [72.991997, 843.0], [73.028503, 826.0], [78.918098, 316.0], [79.956299, 400.0], [80.964104, 361.0], [81.034401, 235.0], [83.049103, 412.0], [85.028503, 488.0], [87.007797, 805.0], [87.044197, 346.0], [95.0495, 235.0], [96.959297, 651.0], [97.028503, 263.0], [97.064903, 335.0], [99.008202, 403.0], [99.044197, 316.0], [101.023201, 389.0], [107.049103, 430.0], [111.044403, 492.0], [113.023499, 386.0], [115.039703, 275.0], [121.065002, 235.0], [123.081299, 294.0], [125.023697, 297.0], [125.060204, 419.0], [126.904297, 336.0], [127.040001, 254.0], [137.060303, 234.0], [137.095901, 335.0], [139.076294, 325.0], [149.096497, 303.0], [153.091202, 247.0], [165.091507, 281.0], [177.128906, 251.0], [183.066101, 300.0], [189.092499, 256.0], [191.108597, 332.0], [218.218597, 999.0], [218.245499, 714.0], [261.149292, 260.0], [275.16449, 243.0], [287.129486, 245.0], [303.137085, 349.0], [381.191589, 245.0], [425.22229, 312.0], [469.157196, 669.0], [469.206085, 958.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 429.1304 Da; putative annotation: N/A; putative formula: C17H24N3O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096865_n:scan:1005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344959", "EXTRACTSCAN": "23420", "SCANS": "23420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q39-8910220000-4edbc930e0b4c007866d"}, "peaks": [[50.973202, 143.0], [59.012501, 999.0], [66.4487, 151.0], [71.012199, 701.0], [73.028, 215.0], [73.906601, 154.0], [73.943398, 157.0], [85.028099, 296.0], [89.022797, 508.0], [101.023003, 525.0], [110.573997, 170.0], [113.023102, 209.0], [116.3088, 166.0], [118.6605, 170.0], [119.033401, 239.0], [136.739105, 190.0], [138.030807, 227.0], [139.003204, 186.0], [143.724197, 204.0], [153.055206, 654.0], [157.086105, 325.0], [195.0672, 262.0], [202.064301, 210.0], [213.726105, 202.0], [233.0802, 249.0], [373.129913, 269.0], [419.171509, 732.0], [441.158386, 176.0], [528.433899, 209.0], [581.226624, 875.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 150.036 Da; putative annotation: N/A; putative formula: C5H12OP2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344960", "EXTRACTSCAN": "23421", "SCANS": "23421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3819000000-5e1e2175db68df1a870b"}, "peaks": [[59.0158, 142.0], [71.014801, 128.0], [73.028397, 72.0], [83.017097, 22.0], [85.0326, 26.0], [89.029297, 94.0], [101.027298, 117.0], [113.022301, 111.0], [113.034103, 17.0], [119.036201, 100.0], [124.005798, 67.0], [131.014893, 274.0], [131.034897, 28.0], [149.028793, 372.0], [149.051605, 29.0], [150.027298, 20.0], [159.030106, 30.0], [161.044403, 122.0], [167.039398, 31.0], [178.018494, 21.0], [180.073303, 11.0], [191.040802, 22.0], [205.123306, 34.0], [206.116592, 92.0], [223.053604, 12.0], [249.115799, 51.0], [311.081909, 999.0], [311.114288, 42.0], [311.122986, 71.0], [311.159088, 42.0], [311.230804, 205.0], [311.285889, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 430.1328 Da; putative annotation: N/A; putative formula: C18H27N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16489_NEG:scan:479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344961", "EXTRACTSCAN": "23422", "SCANS": "23422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11p0-1910000000-2ddd24362135ac26c782"}, "peaks": [[83.013496, 21.0], [85.029198, 144.0], [89.0242, 552.0], [95.013802, 55.0], [101.024399, 999.0], [113.024597, 952.0], [119.035103, 759.0], [125.024597, 51.0], [131.035004, 77.0], [143.035004, 122.0], [149.045807, 145.0], [161.0457, 50.0], [173.0457, 382.0], [179.056396, 471.0], [191.056396, 106.0], [209.066895, 771.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 127.0436 Da; putative annotation: N/A; putative formula: C9H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344962", "EXTRACTSCAN": "23423", "SCANS": "23423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-6930000000-85bf8cabc4b3ea63ea20"}, "peaks": [[55.019402, 28.0], [57.035, 33.0], [59.014099, 999.0], [71.014198, 631.0], [73.0298, 104.0], [77.238197, 20.0], [83.014198, 48.0], [83.050903, 66.0], [83.666397, 22.0], [85.0299, 154.0], [89.024803, 658.0], [95.014397, 36.0], [97.066704, 23.0], [99.008904, 30.0], [101.016502, 38.0], [101.024902, 629.0], [104.2864, 22.0], [110.061699, 447.0], [113.025101, 352.0], [118.067001, 55.0], [119.035698, 252.0], [121.017601, 23.0], [122.051102, 14.0], [122.061699, 622.0], [126.532204, 18.0], [131.036102, 26.0], [133.132202, 19.0], [144.046204, 423.0], [145.054794, 45.0], [159.031006, 34.0], [161.046402, 92.0], [162.056793, 659.0], [163.065002, 150.0], [167.108307, 25.0], [179.056503, 27.0], [185.120499, 29.0], [215.122604, 28.0], [222.885696, 26.0], [255.115097, 221.0], [267.115387, 460.0], [273.126404, 144.0], [285.126099, 745.0], [303.137085, 115.0], [320.355988, 22.0], [347.174286, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 56.0626 Da; putative annotation: N/A; putative formula: C4H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "164.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2L_IE1_LPool_Neg:scan:2555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344963", "EXTRACTSCAN": "23424", "SCANS": "23424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vi-4900000000-f5522f09bc33f331545e"}, "peaks": [[58.029598, 11.0], [60.601002, 11.0], [66.034798, 999.0], [80.0504, 14.0], [93.034103, 11.0], [107.0373, 29.0], [107.775101, 11.0], [108.045502, 985.0], [120.045502, 21.0], [121.065804, 29.0], [122.061203, 62.0], [144.854004, 13.0], [146.110306, 16.0], [149.008896, 14.0], [164.017197, 26.0], [164.043594, 15.0], [164.080994, 293.0], [164.107803, 617.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 160.0893 Da; putative annotation: N/A; putative formula: C4H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_107:scan:1917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344964", "EXTRACTSCAN": "23425", "SCANS": "23425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pk9-5930000000-0dc2a557aac571821e45"}, "peaks": [[57.033401, 688.0], [59.0126, 999.0], [69.0336, 248.0], [71.013, 271.0], [71.049202, 222.0], [72.991699, 614.0], [73.028, 378.0], [83.0494, 295.0], [85.028198, 356.0], [87.0075, 514.0], [95.048897, 210.0], [97.027901, 328.0], [99.043999, 220.0], [107.048599, 188.0], [109.064102, 345.0], [111.043503, 257.0], [112.038498, 231.0], [113.0233, 276.0], [115.038101, 187.0], [121.064003, 406.0], [123.043999, 280.0], [125.058403, 221.0], [135.079498, 388.0], [137.059601, 262.0], [138.054504, 194.0], [147.0793, 278.0], [149.096497, 229.0], [151.074997, 218.0], [159.081406, 279.0], [159.115906, 304.0], [161.095596, 394.0], [163.076401, 280.0], [165.0896, 188.0], [173.094803, 178.0], [175.076401, 245.0], [175.111206, 502.0], [177.090195, 521.0], [177.126999, 503.0], [179.106094, 216.0], [185.095093, 222.0], [189.0896, 256.0], [191.104996, 261.0], [203.106003, 935.0], [205.086197, 204.0], [221.118195, 620.0], [247.093597, 369.0], [247.140793, 237.0], [265.108002, 427.0], [309.105804, 209.0], [353.114685, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 200.117 Da; putative annotation: Val-Thr; putative formula: C9H16N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_2_HILICneg:scan:10112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344965", "EXTRACTSCAN": "23426", "SCANS": "23426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1809000000-3967a5efb6352f4d3faf"}, "peaks": [[41.998798, 68.0], [46.5214, 49.0], [61.367401, 53.0], [73.041, 60.0], [76.569298, 54.0], [89.769302, 46.0], [98.124496, 46.0], [122.057098, 46.0], [129.102997, 73.0], [147.046097, 129.0], [155.082901, 95.0], [158.258698, 48.0], [160.088104, 53.0], [164.072403, 401.0], [172.109299, 631.0], [180.066605, 100.0], [186.125793, 110.0], [200.140701, 104.0], [320.161102, 999.0], [320.218994, 77.0], [329.553101, 52.0], [334.178986, 149.0], [364.188202, 606.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 116.0109 Da; putative annotation: MALATE; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A8_660:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344966", "EXTRACTSCAN": "23427", "SCANS": "23427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7910000000-547cd5e310d807d1f26e"}, "peaks": [[59.013199, 88.0], [71.013397, 943.0], [71.016701, 13.0], [72.992699, 178.0], [73.029099, 16.0], [85.029099, 44.0], [87.008301, 15.0], [89.0242, 17.0], [101.024498, 111.0], [113.0243, 22.0], [114.995796, 15.0], [115.0037, 269.0], [122.969597, 56.0], [131.035004, 30.0], [133.014297, 42.0], [161.046005, 12.0], [163.061203, 999.0], [261.061096, 159.0], [279.072388, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 738.4204 Da; putative annotation: 12-Hydroxy-4',4a,6a,7-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran]-2-yl 6-O-hexopyranosylhexopyranoside; putative formula: C39H62O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344967", "EXTRACTSCAN": "23428", "SCANS": "23428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9720000000-7d6fb80d7913f8524b1a"}, "peaks": [[71.012802, 789.0], [77.013496, 110.0], [85.028198, 159.0], [89.023399, 999.0], [101.023399, 506.0], [113.023399, 495.0], [119.034103, 149.0], [161.044098, 257.0], [165.305893, 103.0], [179.054993, 147.0], [198.624603, 96.0], [225.146301, 132.0], [225.168594, 212.0], [296.986115, 116.0], [580.416077, 104.0], [780.974792, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 162.0546 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-rf:scan:6112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344968", "EXTRACTSCAN": "23429", "SCANS": "23429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0617579000-4f7c6920f75756278e68"}, "peaks": [[73.027802, 43.0], [97.023697, 87.0], [101.0261, 87.0], [115.037498, 43.0], [119.042198, 43.0], [141.016495, 130.0], [142.0112, 43.0], [161.042206, 217.0], [179.051102, 335.0], [221.0737, 87.0], [245.048599, 43.0], [251.084702, 43.0], [276.928986, 43.0], [281.076996, 43.0], [311.107697, 43.0], [323.115112, 87.0], [341.105896, 472.0], [358.958008, 87.0], [375.204498, 37.0], [378.03009, 43.0], [383.11319, 285.0], [400.861694, 37.0], [413.109589, 43.0], [419.00061, 43.0], [423.000214, 43.0], [424.979614, 43.0], [425.136108, 130.0], [440.880798, 87.0], [443.135315, 130.0], [462.8703, 130.0], [485.138, 130.0], [486.82959, 43.0], [500.921509, 43.0], [501.028412, 43.0], [503.154114, 174.0], [520.892212, 43.0], [522.9375, 87.0], [526.901184, 43.0], [544.84613, 87.0], [545.17749, 478.0], [549.115784, 43.0], [584.868591, 43.0], [587.185486, 43.0], [604.865479, 43.0], [605.041809, 87.0], [629.069885, 43.0], [647.25061, 43.0], [663.125488, 43.0], [664.950806, 43.0], [665.229797, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 138.0333 Da; putative annotation: N/A; putative formula: C8H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096881_n:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344969", "EXTRACTSCAN": "23430", "SCANS": "23430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-8911000000-b8ee4425c9e97dcffc04"}, "peaks": [[59.012199, 251.0], [71.012199, 354.0], [87.416199, 79.0], [89.022797, 356.0], [90.715698, 79.0], [96.958702, 964.0], [113.023003, 127.0], [125.023201, 286.0], [126.903702, 167.0], [127.736099, 80.0], [131.033707, 127.0], [140.010193, 210.0], [143.047302, 81.0], [149.044205, 82.0], [155.033707, 999.0], [251.796799, 84.0], [293.088409, 184.0], [317.089386, 101.0], [366.815613, 80.0], [391.350891, 88.0], [395.293091, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 133.0894 Da; putative annotation: N/A; putative formula: C9H11N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_018:scan:1674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344970", "EXTRACTSCAN": "23431", "SCANS": "23431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05e9-9830000000-a8221b5639e40a294ede"}, "peaks": [[52.727402, 204.0], [57.0336, 367.0], [59.012699, 325.0], [71.049202, 275.0], [72.664902, 202.0], [72.9925, 387.0], [85.027901, 307.0], [87.007202, 366.0], [89.7966, 223.0], [96.044098, 271.0], [99.044296, 330.0], [104.862198, 208.0], [124.0382, 255.0], [136.0746, 272.0], [138.054398, 271.0], [150.089905, 372.0], [152.070099, 208.0], [164.069702, 282.0], [176.107193, 700.0], [176.946793, 242.0], [178.085907, 381.0], [220.096497, 347.0], [282.130493, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 29.8673 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_05:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344971", "EXTRACTSCAN": "23432", "SCANS": "23432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8900000000-7b110e81438a64ec54f3"}, "peaks": [[57.033199, 17.0], [59.012699, 30.0], [71.012604, 129.0], [72.991798, 14.0], [73.028397, 37.0], [75.0075, 13.0], [79.956001, 12.0], [80.963898, 16.0], [85.028397, 110.0], [89.0233, 15.0], [89.924599, 143.0], [90.922501, 72.0], [90.932404, 999.0], [91.930298, 141.0], [93.9459, 24.0], [94.991898, 12.0], [96.959, 86.0], [97.028198, 17.0], [101.0233, 117.0], [105.018303, 54.0], [105.919701, 69.0], [107.925301, 73.0], [108.932999, 16.0], [109.941002, 59.0], [112.891403, 26.0], [112.936302, 76.0], [113.023499, 70.0], [115.0392, 11.0], [115.919403, 11.0], [123.920303, 12.0], [131.034103, 27.0], [133.013504, 13.0], [134.922394, 12.0], [135.9207, 10.0], [146.862701, 41.0], [148.899902, 176.0], [149.936203, 27.0], [161.0448, 17.0], [163.060593, 344.0], [164.894897, 228.0], [175.024506, 21.0], [192.848694, 166.0], [192.889603, 14.0], [192.910797, 21.0], [193.033798, 10.0], [193.071396, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 94.2168 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:4223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344972", "EXTRACTSCAN": "23433", "SCANS": "23433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-2197000000-849637a09e16fab66d57"}, "peaks": [[78.959801, 319.0], [96.969398, 261.0], [124.011902, 74.0], [181.125793, 178.0], [221.065094, 197.0], [223.008698, 230.0], [235.138901, 102.0], [241.013504, 308.0], [255.037292, 465.0], [259.02359, 301.0], [299.200195, 229.0], [334.998596, 188.0], [353.010193, 386.0], [353.239807, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 72.0441 Da; putative annotation: N/A; putative formula: CH4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_16a_NEG:scan:3057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344973", "EXTRACTSCAN": "23434", "SCANS": "23434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5119000000-43718d22b301661e3536"}, "peaks": [[57.033501, 56.0], [59.012699, 48.0], [71.049301, 25.0], [78.917999, 59.0], [78.958, 87.0], [79.956299, 112.0], [80.916, 60.0], [80.964203, 189.0], [87.044899, 26.0], [90.936501, 26.0], [94.261703, 23.0], [96.959099, 218.0], [97.064796, 27.0], [109.539101, 31.0], [123.043602, 24.0], [126.904099, 30.0], [160.668594, 29.0], [171.100998, 54.0], [177.128403, 30.0], [225.121597, 47.0], [225.144699, 37.0], [247.207397, 51.0], [273.187286, 38.0], [289.18161, 50.0], [307.19101, 58.0], [325.156708, 42.0], [325.202087, 999.0], [325.24649, 45.0], [329.23349, 47.0], [330.695801, 28.0], [353.198395, 32.0], [361.180115, 116.0], [397.125092, 64.0], [397.180786, 121.0], [397.225708, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 217.9507 Da; putative annotation: N/A; putative formula: C2H8N2O2P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:35768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344974", "EXTRACTSCAN": "23435", "SCANS": "23435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4932000000-aa670bbc77426af46046"}, "peaks": [[52.765301, 87.0], [54.575699, 77.0], [57.461601, 89.0], [59.014, 745.0], [61.297901, 81.0], [63.255501, 97.0], [66.108803, 99.0], [71.011597, 198.0], [85.027397, 245.0], [96.370201, 88.0], [99.0065, 190.0], [108.005501, 77.0], [113.022499, 141.0], [114.450401, 75.0], [118.992897, 131.0], [123.012299, 407.0], [127.001801, 263.0], [137.028, 284.0], [141.017197, 439.0], [151.056198, 999.0], [153.015198, 97.0], [167.141907, 72.0], [168.989899, 843.0], [187.023605, 114.0], [204.971603, 124.0], [205.015701, 430.0], [205.1595, 157.0], [218.986206, 334.0], [230.672394, 79.0], [261.237, 100.0], [272.026611, 87.0], [279.602112, 76.0], [292.985901, 87.0], [298.184601, 85.0], [323.332611, 95.0], [328.997894, 220.0], [368.976807, 557.0], [369.165009, 102.0], [369.191193, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 288.173 Da; putative annotation: N/A; putative formula: C11H24N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:4907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344975", "EXTRACTSCAN": "23436", "SCANS": "23436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-7814900000-a61d5c836b0243424908"}, "peaks": [[43.849899, 20.0], [44.998199, 38.0], [53.4687, 43.0], [59.013901, 197.0], [71.014, 87.0], [72.718803, 20.0], [75.009003, 111.0], [78.344704, 21.0], [85.0298, 167.0], [87.008698, 53.0], [89.0242, 43.0], [95.013802, 46.0], [99.008698, 106.0], [103.003502, 37.0], [109.777802, 21.0], [112.0886, 23.0], [113.0243, 364.0], [115.0037, 35.0], [117.018997, 56.0], [129.018799, 24.0], [136.053406, 217.0], [149.061005, 176.0], [175.025497, 153.0], [261.185303, 108.0], [283.05899, 29.0], [304.169586, 150.0], [305.176514, 462.0], [386.084991, 28.0], [419.207794, 40.0], [463.200714, 24.0], [481.081787, 60.0], [481.208191, 999.0], [481.327911, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 360.1576 Da; putative annotation: N/A; putative formula: C20H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344976", "EXTRACTSCAN": "23437", "SCANS": "23437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-2900010000-ea85852f08c3a1c9f722"}, "peaks": [[71.0131, 236.0], [82.149803, 67.0], [85.029602, 66.0], [88.479202, 68.0], [89.023598, 364.0], [101.023598, 264.0], [113.023499, 130.0], [119.034599, 118.0], [120.011299, 82.0], [135.029404, 84.0], [143.0345, 96.0], [150.031906, 142.0], [161.042603, 66.0], [165.055695, 162.0], [169.013, 100.0], [173.5392, 999.0], [177.054504, 176.0], [179.055695, 201.0], [181.046204, 84.0], [183.101105, 87.0], [195.064804, 106.0], [226.650101, 75.0], [263.321014, 74.0], [284.184601, 74.0], [299.985199, 72.0], [300.999115, 207.0], [329.139893, 74.0], [491.191101, 186.0], [539.218201, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ascochlorin (delta mass: 60.0178 Da; putative annotation: N/A; putative formula: CH4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_GE4_01_3043:scan:506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344977", "EXTRACTSCAN": "23438", "SCANS": "23438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0010900000-14e539733fa31135ae27"}, "peaks": [[122.035004, 13.0], [208.994598, 12.0], [225.780502, 11.0], [227.554001, 20.0], [228.069702, 26.0], [229.399902, 10.0], [264.051697, 52.0], [265.065308, 13.0], [403.169312, 999.0], [463.182098, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 72.0211 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ia:scan:1051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344978", "EXTRACTSCAN": "23439", "SCANS": "23439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1910000000-584048c83d0c8dc75cbf"}, "peaks": [[59.013199, 22.0], [71.013496, 108.0], [79.9571, 143.0], [80.964798, 22.0], [92.0504, 16.0], [122.097702, 273.0], [148.076904, 100.0], [149.080002, 15.0], [154.992599, 30.0], [159.044998, 42.0], [166.087402, 999.0], [167.091095, 56.0], [170.987595, 18.0], [174.998901, 15.0], [176.108398, 19.0], [178.992905, 21.0], [185.999298, 29.0], [188.031403, 23.0], [195.005402, 14.0], [195.138794, 84.0], [199.000397, 15.0], [236.978897, 18.0], [237.015594, 27.0], [237.516403, 19.0], [238.014496, 13.0], [238.108597, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 396.1269 Da; putative annotation: N/A; putative formula: C21H16N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344979", "EXTRACTSCAN": "23440", "SCANS": "23440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9551100000-3828799c5605235b3506"}, "peaks": [[59.013599, 74.0], [59.6465, 29.0], [60.992802, 65.0], [67.899498, 33.0], [71.013702, 67.0], [73.029198, 71.0], [80.680199, 37.0], [83.013702, 34.0], [83.7164, 33.0], [88.987999, 999.0], [89.0243, 498.0], [95.456596, 40.0], [97.029404, 58.0], [101.0243, 492.0], [113.024597, 39.0], [115.039803, 43.0], [119.034897, 122.0], [143.035202, 107.0], [161.045395, 293.0], [163.060593, 219.0], [175.296494, 37.0], [205.071701, 959.0], [205.090195, 67.0], [247.082108, 254.0], [294.375488, 37.0], [325.115906, 149.0], [330.34021, 35.0], [367.124512, 142.0], [409.135712, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 202.1364 Da; putative annotation: N/A; putative formula: C7H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_057:scan:3704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344980", "EXTRACTSCAN": "23441", "SCANS": "23441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9311000000-806b4c66992da6e36a51"}, "peaks": [[50.536499, 204.0], [57.033401, 760.0], [59.0126, 999.0], [61.971298, 208.0], [71.013702, 202.0], [71.049202, 424.0], [72.992401, 273.0], [73.028, 600.0], [83.0495, 213.0], [83.614899, 210.0], [85.028, 260.0], [87.007103, 574.0], [97.027901, 231.0], [99.043701, 307.0], [109.065201, 397.0], [121.064201, 221.0], [123.0812, 269.0], [137.057297, 237.0], [137.094894, 246.0], [149.093506, 231.0], [151.074295, 380.0], [189.124893, 211.0], [201.123093, 250.0], [207.019806, 231.0], [291.193787, 409.0], [335.185303, 491.0], [379.188904, 246.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 782.409 Da; putative annotation: N/A; putative formula: C40H62O15)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:1111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344981", "EXTRACTSCAN": "23442", "SCANS": "23442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9600000000-bf5e8505e23cc52ec0dd"}, "peaks": [[56.361698, 36.0], [59.012299, 999.0], [59.015099, 75.0], [71.012299, 590.0], [73.028099, 137.0], [83.011902, 38.0], [83.752403, 37.0], [85.028099, 141.0], [87.0075, 91.0], [87.043999, 55.0], [89.022903, 829.0], [92.150497, 38.0], [95.012398, 55.0], [99.007401, 41.0], [101.023102, 823.0], [103.038399, 101.0], [112.984901, 55.0], [113.023102, 377.0], [115.039001, 158.0], [119.033699, 366.0], [131.033905, 183.0], [143.034103, 213.0], [161.043701, 49.0], [163.059998, 123.0], [205.070999, 163.0], [284.526001, 46.0], [395.772705, 41.0], [471.318787, 44.0], [645.743713, 51.0], [668.079285, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 86.0298 Da; putative annotation: N/A; putative formula: C3H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344982", "EXTRACTSCAN": "23443", "SCANS": "23443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9300050000-5a21ddf3cf94dc5c2440"}, "peaks": [[58.793701, 84.0], [59.012501, 265.0], [63.1264, 82.0], [71.012398, 269.0], [72.991402, 160.0], [75.007202, 308.0], [78.808098, 98.0], [84.8013, 95.0], [85.028, 439.0], [87.007103, 103.0], [88.503304, 84.0], [89.023003, 145.0], [95.012802, 94.0], [97.051102, 86.0], [97.343803, 91.0], [101.252701, 94.0], [106.561996, 89.0], [113.022903, 372.0], [119.551003, 106.0], [133.013306, 132.0], [154.982101, 108.0], [163.216003, 116.0], [232.477997, 116.0], [507.566498, 107.0], [521.203125, 999.0], [589.188477, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 659.5615 Da; putative annotation: N/A; putative formula: C41H69N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "838.618000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW13_B2_NEG:scan:6175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344983", "EXTRACTSCAN": "23444", "SCANS": "23444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11or-7911510060-e6aff52d1293c0d5bc39"}, "peaks": [[59.014, 468.0], [71.014, 374.0], [89.024597, 529.0], [101.024597, 456.0], [104.448196, 200.0], [107.269501, 199.0], [119.0355, 459.0], [179.055099, 231.0], [253.216507, 211.0], [309.316101, 250.0], [410.362488, 999.0], [597.119324, 187.0], [802.635925, 854.0], [818.23822, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1174.3635 Da; putative annotation: N/A; putative formula: C83H46N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1353.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200509_neg_1:scan:616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344984", "EXTRACTSCAN": "23445", "SCANS": "23445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2910000000-2925c421ca7bc6162fca"}, "peaks": [[81.033096, 53.0], [83.012199, 153.0], [85.027901, 115.0], [87.007103, 111.0], [89.022697, 174.0], [95.012199, 76.0], [97.027802, 400.0], [97.033798, 27.0], [99.007004, 24.0], [99.043701, 29.0], [101.022797, 866.0], [113.022797, 531.0], [115.038597, 66.0], [119.033501, 99.0], [125.022903, 208.0], [125.031799, 16.0], [127.038002, 20.0], [131.0336, 44.0], [137.0233, 17.0], [139.038498, 28.0], [141.018097, 15.0], [143.0336, 465.0], [155.034302, 18.0], [159.028702, 22.0], [161.044296, 999.0], [167.033798, 41.0], [179.054993, 188.0], [185.044296, 23.0], [203.055496, 153.0], [215.055099, 31.0], [221.065903, 369.0], [227.055405, 19.0], [245.066299, 43.0], [259.263306, 15.0], [263.077087, 68.0], [305.086792, 17.0], [317.087097, 39.0], [323.098114, 37.0], [365.107513, 87.0], [383.11969, 132.0], [407.118408, 37.0], [425.132812, 21.0], [503.856689, 16.0], [527.162476, 56.0], [569.171997, 24.0], [612.085815, 17.0], [689.214172, 16.0], [724.174011, 16.0], [1003.175171, 15.0], [1307.409912, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coelonin (delta mass: 5.9866 Da; putative annotation: N/A; putative formula: C2H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:3917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344985", "EXTRACTSCAN": "23446", "SCANS": "23446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2950000000-06ba91b4a21abefb064b"}, "peaks": [[65.0131, 299.0], [66.0084, 373.0], [89.013199, 111.0], [90.0084, 380.0], [91.028999, 68.0], [106.039803, 168.0], [107.035301, 58.0], [112.984398, 121.0], [116.0242, 132.0], [117.019402, 119.0], [130.039993, 192.0], [131.035095, 135.0], [142.0401, 76.0], [143.035599, 91.0], [144.030594, 63.0], [155.035507, 132.0], [156.056, 87.0], [157.050995, 238.0], [158.045807, 111.0], [167.035599, 124.0], [168.030807, 108.0], [168.042999, 78.0], [168.056396, 84.0], [169.051102, 163.0], [170.046906, 83.0], [171.067093, 91.0], [172.0625, 66.0], [180.055603, 129.0], [181.0513, 384.0], [182.046295, 382.0], [183.041199, 295.0], [183.067596, 132.0], [184.062195, 156.0], [195.041901, 151.0], [195.054596, 70.0], [195.067993, 415.0], [196.063202, 265.0], [197.058197, 81.0], [207.040207, 204.0], [207.067703, 96.0], [208.062897, 319.0], [209.055893, 94.0], [209.073898, 217.0], [210.065704, 155.0], [221.058304, 93.0], [222.054398, 457.0], [222.078705, 999.0], [223.073593, 444.0], [228.990295, 61.0], [234.067307, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 241.1757 Da; putative annotation: N/A; putative formula: C8H19N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344986", "EXTRACTSCAN": "23447", "SCANS": "23447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kfx-9300000000-b997bbc8162ff917fca3"}, "peaks": [[50.232101, 136.0], [50.460701, 148.0], [51.450001, 148.0], [52.1045, 154.0], [56.769402, 150.0], [59.013802, 717.0], [69.783997, 137.0], [69.952103, 153.0], [71.013901, 642.0], [72.017502, 254.0], [73.029701, 169.0], [76.650299, 158.0], [77.029198, 152.0], [83.013702, 169.0], [85.029404, 251.0], [91.4608, 999.0], [101.0242, 330.0], [116.092598, 168.0], [149.678101, 185.0], [158.504196, 195.0], [161.045303, 308.0], [161.436401, 185.0], [163.455399, 189.0], [202.4375, 190.0], [203.042892, 188.0], [352.366791, 208.0], [368.608185, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 37.9735 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Post_Rg70to1050-CE102040--QC_Run1062:scan:2393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344987", "EXTRACTSCAN": "23448", "SCANS": "23448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-1790000000-e77f71b2157a94482fd0"}, "peaks": [[59.0131, 78.0], [59.6366, 47.0], [71.7603, 44.0], [89.0243, 64.0], [100.040298, 178.0], [101.0242, 409.0], [102.056198, 204.0], [103.867203, 54.0], [119.034798, 842.0], [139.911804, 52.0], [220.082504, 223.0], [237.331802, 48.0], [246.085999, 56.0], [257.938995, 999.0], [258.056488, 651.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-1H-indole (delta mass: 4.4385 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "135.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S050:scan:3245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344988", "EXTRACTSCAN": "23449", "SCANS": "23449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0900000000-f78a7bb77df96d83785b"}, "peaks": [[115.050102, 369.0], [125.035896, 192.0], [129.026093, 586.0], [130.053101, 980.0], [131.058502, 394.0], [133.043198, 198.0], [135.042801, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 79.9907 Da; putative annotation: N/A; putative formula: C4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:13973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344989", "EXTRACTSCAN": "23450", "SCANS": "23450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1390002400-74add6b028e8015afc2c"}, "peaks": [[89.024597, 104.0], [90.474503, 57.0], [179.056305, 78.0], [193.023499, 482.0], [211.034607, 250.0], [221.066193, 95.0], [241.044296, 999.0], [383.122803, 146.0], [647.198303, 264.0], [665.21637, 133.0], [707.22583, 249.0], [709.246277, 75.0], [745.198608, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 80.0263 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:1595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344990", "EXTRACTSCAN": "23451", "SCANS": "23451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-3900000000-6a0e2cccdbb34332a909"}, "peaks": [[75.016098, 170.0], [75.396896, 162.0], [80.621002, 200.0], [84.177299, 175.0], [87.138397, 195.0], [91.1446, 220.0], [93.069504, 206.0], [97.028, 372.0], [97.591202, 189.0], [101.772102, 192.0], [107.048599, 441.0], [109.064598, 499.0], [121.064102, 548.0], [122.035599, 415.0], [122.068703, 208.0], [135.044205, 309.0], [136.628494, 234.0], [137.0233, 231.0], [137.059204, 676.0], [151.039001, 549.0], [153.054001, 319.0], [165.054901, 999.0], [245.934692, 196.0], [270.261993, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 18.0096 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:3278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344991", "EXTRACTSCAN": "23452", "SCANS": "23452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1910000000-b06ba1049420811a9f77"}, "peaks": [[82.0299, 105.0], [84.045898, 258.0], [112.043999, 70.0], [126.056198, 999.0], [128.035004, 411.0], [154.048996, 718.0], [172.061707, 260.0], [198.039993, 605.0], [198.074707, 93.0], [216.048294, 632.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 136.089 Da; putative annotation: N/A; putative formula: C9H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_049:scan:1604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344992", "EXTRACTSCAN": "23453", "SCANS": "23453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-7900000000-294dfbc26e740bf45011"}, "peaks": [[57.033501, 698.0], [59.012798, 999.0], [71.012901, 321.0], [72.991798, 769.0], [73.028297, 398.0], [75.007698, 275.0], [79.956398, 221.0], [83.049103, 269.0], [85.028397, 469.0], [87.008102, 378.0], [90.821899, 250.0], [95.049698, 268.0], [99.043297, 290.0], [106.885696, 225.0], [109.064598, 511.0], [113.023499, 306.0], [120.267799, 223.0], [121.064598, 284.0], [123.044403, 434.0], [125.059402, 479.0], [133.063797, 253.0], [133.098694, 274.0], [135.079697, 547.0], [139.078201, 218.0], [149.0961, 440.0], [151.073395, 251.0], [151.111603, 342.0], [155.244904, 260.0], [177.091202, 841.0], [177.125595, 362.0], [191.103104, 296.0], [203.069702, 240.0], [221.078598, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Heptyl-4-hydroxyquinoline N-oxide (delta mass: 128.0406 Da; putative annotation: N/A; putative formula: C5H8N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Al.pr._1-D,2_01_16807:scan:546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344993", "EXTRACTSCAN": "23454", "SCANS": "23454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0292000000-22f8b5ca76cf493f67c0"}, "peaks": [[63.275398, 61.0], [74.181, 68.0], [80.784401, 70.0], [90.541397, 59.0], [96.9636, 59.0], [113.022499, 59.0], [126.0597, 81.0], [128.784897, 61.0], [129.101898, 85.0], [144.009506, 66.0], [157.549698, 81.0], [162.049301, 74.0], [162.837296, 63.0], [165.043701, 59.0], [174.273193, 63.0], [179.100494, 76.0], [186.866196, 61.0], [190.020096, 85.0], [212.141296, 172.0], [213.035004, 89.0], [213.127106, 78.0], [214.142899, 66.0], [214.967804, 63.0], [215.100906, 89.0], [216.096207, 92.0], [217.125107, 98.0], [218.090393, 87.0], [227.981201, 59.0], [230.143707, 92.0], [240.134598, 329.0], [241.123093, 113.0], [242.972107, 72.0], [243.141006, 74.0], [245.115707, 94.0], [256.184692, 63.0], [257.116486, 68.0], [258.142914, 999.0], [259.119385, 100.0], [261.113403, 61.0], [264.0513, 78.0], [288.787506, 65.0], [293.105194, 120.0], [298.009186, 65.0], [310.096588, 61.0], [311.209015, 59.0], [320.45401, 76.0], [340.185211, 70.0], [358.487213, 59.0], [368.186798, 251.0], [386.197296, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylose (delta mass: 184.0737 Da; putative annotation: N/A; putative formula: C9H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E36_NEG:scan:1797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344994", "EXTRACTSCAN": "23455", "SCANS": "23455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9417000000-f7590babb4dadaa5b08b"}, "peaks": [[54.626701, 68.0], [59.012501, 452.0], [70.0812, 120.0], [70.085297, 193.0], [70.448097, 62.0], [71.012604, 161.0], [79.9562, 84.0], [80.9636, 81.0], [89.005699, 62.0], [89.022903, 70.0], [96.781799, 93.0], [99.719002, 73.0], [114.290703, 59.0], [139.075302, 113.0], [151.074997, 73.0], [157.085495, 154.0], [183.065598, 219.0], [190.607895, 59.0], [205.656006, 73.0], [216.519608, 69.0], [272.759308, 66.0], [333.063904, 104.0], [333.120087, 999.0], [333.155304, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 25.9799 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_12_EMR_04_23_JB_Hilic_neg-EMR_04_23_JB:scan:1485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344995", "EXTRACTSCAN": "23456", "SCANS": "23456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ums-3900000000-c0d847b22108e6181c88"}, "peaks": [[59.0173, 353.0], [71.013802, 233.0], [80.994598, 397.0], [99.008904, 494.0], [99.021599, 73.0], [101.061096, 999.0], [109.013, 58.0], [111.007599, 116.0], [125.002403, 41.0], [127.041801, 622.0], [136.936996, 194.0], [145.048904, 244.0], [156.9953, 184.0], [171.0271, 337.0], [171.040894, 96.0], [188.971207, 76.0], [188.9832, 253.0], [189.0392, 304.0], [189.078705, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 288.1366 Da; putative annotation: N/A; putative formula: C17H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_061:scan:3818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344996", "EXTRACTSCAN": "23457", "SCANS": "23457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9300000000-b3ccd4466bdda54fdf14"}, "peaks": [[53.532299, 156.0], [55.017899, 177.0], [57.033298, 409.0], [59.012501, 791.0], [63.9767, 136.0], [71.049004, 202.0], [72.992104, 317.0], [73.027901, 999.0], [80.915199, 161.0], [80.964203, 177.0], [83.049004, 231.0], [85.028198, 328.0], [87.007599, 388.0], [87.043701, 224.0], [95.047302, 217.0], [97.028, 244.0], [109.063301, 209.0], [113.058197, 223.0], [115.0383, 238.0], [116.9263, 302.0], [123.042397, 184.0], [123.080704, 237.0], [125.059097, 204.0], [135.079407, 189.0], [163.110199, 166.0], [201.127701, 180.0], [257.192291, 203.0], [333.208801, 221.0], [372.691315, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 168.0793 Da; putative annotation: N/A; putative formula: C10H8N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01003_149-3:scan:1421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344997", "EXTRACTSCAN": "23458", "SCANS": "23458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-1147900000-111b82df5a09fb4536e7"}, "peaks": [[50.319, 18.0], [60.406898, 39.0], [60.41, 58.0], [82.691902, 18.0], [112.9841, 66.0], [121.064499, 22.0], [123.081001, 23.0], [137.060196, 23.0], [139.194397, 19.0], [163.075699, 37.0], [165.090897, 30.0], [207.101807, 190.0], [219.063599, 23.0], [257.084412, 25.0], [283.133789, 73.0], [289.090698, 23.0], [297.1138, 51.0], [299.128113, 73.0], [299.159485, 22.0], [315.160492, 808.0], [327.12439, 48.0], [343.15451, 32.0], [418.776398, 19.0], [454.983002, 20.0], [483.23941, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 104.0627 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_026:scan:1655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344998", "EXTRACTSCAN": "23459", "SCANS": "23459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8920000000-aaa86260b9a2910203ae"}, "peaks": [[50.082802, 236.0], [57.033798, 820.0], [59.0126, 795.0], [71.013298, 341.0], [72.084801, 270.0], [72.992401, 524.0], [73.028297, 426.0], [82.265602, 291.0], [83.049797, 410.0], [85.028999, 479.0], [87.007797, 380.0], [95.049698, 405.0], [97.028198, 527.0], [97.616898, 255.0], [99.008003, 373.0], [109.0644, 517.0], [113.023499, 372.0], [121.064903, 462.0], [123.044701, 390.0], [135.079697, 499.0], [147.080902, 908.0], [149.095505, 441.0], [151.074997, 476.0], [163.112595, 360.0], [165.091507, 947.0], [165.122803, 308.0], [191.070099, 413.0], [191.106598, 593.0], [209.079407, 291.0], [209.118393, 999.0], [253.107193, 476.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 514.4966 Da; putative annotation: N/A; putative formula: C33H62N4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.542000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:6294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017344999", "EXTRACTSCAN": "23460", "SCANS": "23460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wvi-9821005000-2a8a218754a527411792"}, "peaks": [[53.1222, 68.0], [55.018101, 73.0], [59.012699, 373.0], [67.464302, 58.0], [67.967697, 72.0], [68.994797, 129.0], [71.012802, 222.0], [73.028503, 603.0], [77.7286, 61.0], [83.013, 91.0], [85.028503, 255.0], [99.007301, 75.0], [101.023399, 999.0], [111.007797, 66.0], [112.984596, 190.0], [113.023003, 157.0], [146.5905, 64.0], [146.986496, 84.0], [161.0448, 348.0], [217.446396, 520.0], [302.194214, 67.0], [303.281586, 117.0], [324.25531, 89.0], [420.984894, 69.0], [629.536011, 771.0], [630.536072, 452.0], [631.539185, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 543.4148 Da; putative annotation: N/A; putative formula: C31H53N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:2386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345000", "EXTRACTSCAN": "23461", "SCANS": "23461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4902120300-14e64f0083c7e08d10df"}, "peaks": [[59.012402, 429.0], [70.153702, 33.0], [71.012299, 341.0], [72.043999, 45.0], [73.027901, 101.0], [78.957199, 37.0], [83.048599, 60.0], [85.027496, 39.0], [89.023003, 357.0], [97.028, 38.0], [99.043602, 35.0], [101.023102, 275.0], [101.059502, 191.0], [106.407303, 32.0], [108.080704, 62.0], [109.0644, 213.0], [109.293503, 33.0], [111.043602, 37.0], [113.022797, 144.0], [115.038696, 705.0], [119.0336, 152.0], [125.0961, 49.0], [125.570297, 32.0], [129.054199, 49.0], [140.0103, 39.0], [144.101898, 98.0], [145.0495, 540.0], [153.054306, 34.0], [171.065704, 96.0], [173.081497, 46.0], [187.097107, 41.0], [188.091904, 275.0], [271.22879, 76.0], [309.316315, 543.0], [337.312012, 99.0], [354.338806, 75.0], [355.321411, 171.0], [380.353912, 65.0], [396.348389, 38.0], [410.364197, 483.0], [454.385193, 36.0], [482.422089, 44.0], [508.399994, 45.0], [526.334412, 37.0], [526.411926, 704.0], [544.417725, 48.0], [593.553772, 38.0], [688.466187, 121.0], [706.358826, 68.0], [706.475708, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 162.0503 Da; putative annotation: N/A; putative formula: C10H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:7988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345001", "EXTRACTSCAN": "23462", "SCANS": "23462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0293400000-6452146c0d0929173a0c"}, "peaks": [[59.019299, 12.0], [119.049698, 27.0], [151.002502, 139.0], [165.014603, 105.0], [183.101196, 11.0], [271.060303, 999.0], [271.090607, 41.0], [313.063599, 215.0], [371.183411, 16.0], [389.194702, 128.0], [433.128815, 194.0], [433.148499, 51.0], [433.172485, 76.0], [433.198395, 17.0], [433.223907, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 140.0835 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G5:scan:765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345002", "EXTRACTSCAN": "23463", "SCANS": "23463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6960000000-d8c4cc5ae15f93e5aaed"}, "peaks": [[54.967499, 121.0], [59.013199, 999.0], [71.013199, 196.0], [73.0289, 223.0], [83.013397, 271.0], [85.029404, 187.0], [87.044701, 255.0], [88.306099, 120.0], [91.588097, 115.0], [97.065804, 154.0], [99.044998, 138.0], [101.024498, 158.0], [101.060997, 131.0], [110.571999, 145.0], [115.0401, 642.0], [123.557098, 146.0], [137.097504, 149.0], [149.097198, 228.0], [155.107407, 160.0], [159.641998, 143.0], [165.2798, 130.0], [167.108093, 351.0], [171.1026, 778.0], [176.257202, 149.0], [187.016296, 175.0], [193.123596, 287.0], [211.097504, 373.0], [224.530197, 148.0], [237.113998, 628.0], [253.108093, 187.0], [255.123901, 238.0], [273.135101, 743.0], [273.171112, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 162.0559 Da; putative annotation: scyllo-Inositol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:5829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345003", "EXTRACTSCAN": "23464", "SCANS": "23464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-4911000000-fa813b6f151da862b033"}, "peaks": [[57.0317, 253.0], [59.011002, 108.0], [61.986198, 108.0], [71.015297, 132.0], [72.042198, 108.0], [73.028503, 253.0], [75.002899, 108.0], [83.010002, 132.0], [85.028603, 108.0], [87.007103, 132.0], [88.747498, 108.0], [89.021698, 638.0], [96.967102, 253.0], [98.023102, 108.0], [100.037003, 108.0], [101.027603, 506.0], [107.027199, 108.0], [113.021896, 385.0], [115.034302, 132.0], [116.665001, 108.0], [117.005203, 108.0], [117.922203, 108.0], [119.035797, 253.0], [142.045593, 108.0], [143.033798, 132.0], [145.018997, 132.0], [151.066803, 108.0], [158.938004, 132.0], [161.049805, 867.0], [163.001495, 108.0], [176.897003, 108.0], [178.511902, 132.0], [179.054901, 999.0], [194.944794, 108.0], [203.0569, 132.0], [221.076996, 132.0], [241.026794, 253.0], [242.992294, 108.0], [259.026001, 132.0], [262.905914, 132.0], [263.08371, 132.0], [300.052399, 132.0], [323.091492, 132.0], [357.105408, 132.0], [361.036102, 132.0], [383.110901, 132.0], [421.068298, 132.0], [424.9617, 108.0], [503.123413, 253.0], [503.246399, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 100.0162 Da; putative annotation: Succinic acid; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:2255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345004", "EXTRACTSCAN": "23465", "SCANS": "23465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9500000000-d58ea1e2d3868539b896"}, "peaks": [[71.012299, 26.0], [72.7155, 13.0], [72.991501, 24.0], [73.028, 77.0], [75.007301, 29.0], [79.6465, 11.0], [81.495598, 10.0], [83.012398, 11.0], [85.028198, 30.0], [86.7416, 10.0], [87.007301, 124.0], [88.615501, 12.0], [88.986801, 20.0], [99.007401, 999.0], [101.023102, 156.0], [107.0233, 14.0], [111.007401, 47.0], [116.07, 12.0], [117.017998, 24.0], [118.733803, 12.0], [126.161499, 13.0], [127.086197, 16.0], [131.033798, 221.0], [132.915497, 13.0], [159.434494, 12.0], [161.044403, 40.0], [163.060196, 281.0], [173.682693, 12.0], [196.388397, 14.0], [212.023102, 14.0], [263.078308, 74.0], [263.139709, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 120.0576 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096833_n:scan:794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345005", "EXTRACTSCAN": "23466", "SCANS": "23466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-d1c7d522f1dd7dd18c0f"}, "peaks": [[57.0056, 36.0], [59.012299, 38.0], [71.012299, 112.0], [73.028099, 51.0], [81.746399, 44.0], [86.224403, 42.0], [89.0177, 77.0], [89.023003, 864.0], [90.778999, 46.0], [96.782097, 39.0], [97.552399, 38.0], [101.023003, 102.0], [113.0233, 99.0], [116.363899, 41.0], [123.043999, 62.0], [133.049103, 77.0], [137.059601, 999.0], [137.069397, 81.0], [140.154297, 39.0], [141.448593, 45.0], [142.364807, 40.0], [160.246994, 40.0], [161.044296, 326.0], [167.033798, 568.0], [191.034393, 134.0], [196.466904, 42.0], [205.655304, 46.0], [209.044296, 44.0], [253.070007, 44.0], [299.115204, 106.0], [374.900696, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 242.0585 Da; putative annotation: N/A; putative formula: C6H16N2O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097015_n:scan:668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345006", "EXTRACTSCAN": "23467", "SCANS": "23467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9761000000-00d3f3b35a4b12cc6b90"}, "peaks": [[50.778801, 142.0], [51.174999, 136.0], [57.664299, 135.0], [59.012402, 880.0], [66.677498, 156.0], [68.700104, 154.0], [71.012398, 448.0], [73.518898, 163.0], [85.028099, 164.0], [89.022903, 999.0], [101.023003, 313.0], [113.023499, 280.0], [119.034302, 248.0], [165.019394, 224.0], [179.035706, 170.0], [180.042297, 564.0], [195.065796, 879.0], [224.122299, 165.0], [225.077103, 431.0], [241.050903, 238.0], [256.0755, 497.0], [271.097809, 978.0], [331.120605, 243.0], [354.768585, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 112.0138 Da; putative annotation: N/A; putative formula: CN6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345007", "EXTRACTSCAN": "23468", "SCANS": "23468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lb-3950000000-b55545391fe6ab991270"}, "peaks": [[59.012901, 17.0], [75.007698, 49.0], [78.958, 132.0], [89.023399, 162.0], [96.968597, 573.0], [102.955803, 77.0], [118.929901, 14.0], [120.953598, 31.0], [129.003204, 32.0], [129.018097, 34.0], [135.029297, 16.0], [146.969696, 309.0], [146.981201, 13.0], [147.029205, 27.0], [148.948898, 83.0], [148.966507, 15.0], [148.978302, 33.0], [149.044693, 141.0], [156.998596, 115.0], [157.011703, 14.0], [164.944199, 78.0], [165.039703, 999.0], [171.014206, 18.0], [184.993301, 43.0], [186.992706, 16.0], [187.009201, 441.0], [192.883698, 20.0], [192.975296, 108.0], [199.009506, 71.0], [201.024796, 189.0], [205.001602, 14.0], [208.950394, 44.0], [208.969101, 29.0], [208.983307, 54.0], [212.941605, 250.0], [229.020493, 19.0], [230.912903, 29.0], [230.952606, 602.0], [231.037003, 17.0], [232.997604, 21.0], [235.013397, 28.0], [241.0923, 29.0], [248.949905, 39.0], [258.858887, 37.0], [258.947205, 52.0], [259.031799, 47.0], [266.958588, 22.0], [276.865814, 128.0], [276.939392, 18.0], [277.044586, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 402.1323 Da; putative annotation: N/A; putative formula: C22H26O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345008", "EXTRACTSCAN": "23469", "SCANS": "23469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-9820010000-71a60a85551a4ac70168"}, "peaks": [[51.389099, 191.0], [57.033501, 384.0], [59.013, 643.0], [69.033897, 213.0], [71.013, 300.0], [72.992302, 841.0], [73.028603, 918.0], [75.007797, 661.0], [80.915802, 306.0], [83.012802, 265.0], [85.028503, 421.0], [87.0075, 461.0], [97.028801, 662.0], [99.007797, 585.0], [99.044098, 261.0], [101.023697, 508.0], [107.0495, 258.0], [109.028999, 230.0], [111.008202, 255.0], [111.043999, 368.0], [112.984299, 450.0], [113.0233, 408.0], [115.919701, 228.0], [116.928001, 413.0], [123.0448, 434.0], [125.024002, 238.0], [127.040001, 280.0], [137.060898, 438.0], [139.039795, 279.0], [139.075806, 240.0], [145.049698, 234.0], [149.059998, 273.0], [151.039307, 348.0], [159.352203, 246.0], [161.061005, 241.0], [161.097, 241.0], [163.075897, 221.0], [185.096695, 269.0], [206.492401, 209.0], [219.248398, 999.0], [219.275803, 732.0], [299.362091, 237.0], [448.350586, 209.0], [521.234375, 246.0], [565.215576, 707.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 244.0656 Da; putative annotation: N/A; putative formula: C4H12N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_94NEG:scan:4060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345009", "EXTRACTSCAN": "23470", "SCANS": "23470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4593000000-d121bcfdf683abea4432"}, "peaks": [[60.334202, 47.0], [63.194199, 71.0], [67.765701, 45.0], [69.892303, 59.0], [70.711998, 61.0], [72.993401, 165.0], [76.027199, 54.0], [76.983101, 58.0], [85.699501, 57.0], [91.342903, 52.0], [101.025101, 65.0], [113.025299, 122.0], [148.774094, 81.0], [148.7836, 109.0], [148.801605, 107.0], [148.810196, 85.0], [148.819794, 53.0], [164.928299, 129.0], [173.474792, 83.0], [176.039993, 105.0], [217.0802, 293.0], [220.255402, 65.0], [228.305695, 60.0], [238.778503, 60.0], [261.070587, 999.0], [303.081512, 464.0], [345.093201, 67.0], [351.8237, 52.0], [353.423187, 51.0], [437.104187, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F11_682:scan:163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345010", "EXTRACTSCAN": "23471", "SCANS": "23471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9101100000-02ab9c4ee614083d32ee"}, "peaks": [[59.013, 204.0], [60.170502, 35.0], [71.0131, 81.0], [75.008102, 999.0], [87.0084, 47.0], [89.024002, 140.0], [101.0242, 58.0], [129.018906, 94.0], [141.019501, 84.0], [179.056503, 66.0], [251.848206, 46.0], [339.092102, 200.0], [357.103302, 77.0], [415.109192, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indoxylSulfate (delta mass: 391.9889 Da; putative annotation: N/A; putative formula: C22H4N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_10:scan:294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345011", "EXTRACTSCAN": "23472", "SCANS": "23472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090000000-b021f95b4174e268f539"}, "peaks": [[211.921204, 29.0], [211.992996, 168.0], [211.9953, 145.0], [211.9953, 999.0], [211.997604, 191.0], [211.997604, 351.0], [212.092499, 154.0], [212.3517, 200.0], [212.6436, 57.0], [213.246506, 60.0], [214.001297, 74.0], [244.625504, 29.0], [392.672699, 34.0], [603.993591, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 344.1497 Da; putative annotation: N/A; putative formula: C18H16N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_GA12_01_3303:scan:420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345012", "EXTRACTSCAN": "23473", "SCANS": "23473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0009000000-27a81bce5c0164e88045"}, "peaks": [[300.114502, 120.0], [310.117401, 301.0], [315.159393, 105.0], [325.143311, 637.0], [328.132904, 60.0], [343.161011, 999.0], [355.115295, 181.0], [505.167999, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 51.9948 Da; putative annotation: N/A; putative formula: C3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345013", "EXTRACTSCAN": "23474", "SCANS": "23474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-67ae2f686087177280ba"}, "peaks": [[55.018101, 177.0], [68.997498, 400.0], [69.033798, 255.0], [70.404602, 162.0], [71.012901, 178.0], [73.028801, 172.0], [83.013298, 563.0], [85.029297, 211.0], [91.0886, 162.0], [95.013298, 249.0], [97.029503, 247.0], [100.9673, 177.0], [111.008698, 999.0], [113.024399, 709.0], [123.008301, 281.0], [125.024498, 309.0], [142.208206, 172.0], [154.208893, 173.0], [155.038101, 178.0], [157.883698, 190.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 98.0731 Da; putative annotation: N/A; putative formula: C6H10O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_G11:scan:610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345014", "EXTRACTSCAN": "23475", "SCANS": "23475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9840000000-eeb33d9b19b52ddf0150"}, "peaks": [[56.3647, 83.0], [57.033901, 178.0], [59.010601, 110.0], [59.013199, 931.0], [71.013199, 341.0], [71.049599, 132.0], [73.0289, 418.0], [81.034401, 99.0], [81.599197, 96.0], [83.013199, 147.0], [83.049698, 229.0], [85.029099, 665.0], [87.008301, 123.0], [87.0448, 529.0], [88.112503, 98.0], [97.065598, 229.0], [99.008102, 98.0], [99.045097, 398.0], [101.060898, 185.0], [113.060898, 191.0], [113.722198, 98.0], [115.040398, 129.0], [120.9814, 103.0], [123.081802, 122.0], [125.0606, 461.0], [137.061005, 150.0], [137.097107, 153.0], [141.0923, 315.0], [145.087006, 176.0], [153.091599, 523.0], [153.129105, 118.0], [157.087296, 367.0], [159.102905, 178.0], [171.102905, 141.0], [189.113403, 922.0], [199.098404, 444.0], [211.099197, 133.0], [215.130402, 130.0], [217.106598, 112.0], [241.108307, 172.0], [241.145599, 299.0], [259.118805, 999.0], [259.15509, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 307.1272 Da; putative annotation: N/A; putative formula: C15H22N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345015", "EXTRACTSCAN": "23476", "SCANS": "23476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-6931000000-acd5c86c07311197c991"}, "peaks": [[54.7677, 146.0], [59.013302, 178.0], [63.4687, 165.0], [67.372704, 146.0], [71.013702, 219.0], [85.940201, 154.0], [89.0243, 467.0], [97.029503, 466.0], [101.024399, 599.0], [103.824997, 188.0], [112.480103, 208.0], [113.0242, 190.0], [143.035004, 669.0], [144.932205, 190.0], [179.056503, 551.0], [189.039001, 296.0], [221.066803, 999.0], [288.147797, 195.0], [303.381195, 174.0], [308.102203, 179.0], [473.349487, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 258.1263 Da; putative annotation: N/A; putative formula: C9H18N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345016", "EXTRACTSCAN": "23477", "SCANS": "23477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yr-9820100000-1e5d2df03a82bab703f3"}, "peaks": [[57.033501, 257.0], [59.012798, 485.0], [71.012703, 313.0], [72.992104, 625.0], [73.028503, 621.0], [75.007698, 587.0], [81.033501, 192.0], [83.012802, 196.0], [83.049103, 278.0], [85.028397, 454.0], [87.007698, 492.0], [87.0439, 193.0], [95.049301, 180.0], [97.028503, 300.0], [99.008003, 197.0], [99.044098, 334.0], [101.023102, 193.0], [107.049004, 189.0], [109.028801, 222.0], [109.065201, 179.0], [111.044098, 455.0], [113.023598, 283.0], [113.059799, 261.0], [115.038902, 189.0], [116.928101, 156.0], [121.065498, 187.0], [123.044197, 285.0], [125.023903, 250.0], [125.060204, 243.0], [127.0392, 219.0], [137.059692, 237.0], [147.044998, 202.0], [147.080002, 148.0], [149.059998, 219.0], [163.039001, 150.0], [163.075699, 315.0], [165.053894, 168.0], [177.054596, 174.0], [177.091202, 220.0], [179.070999, 184.0], [189.091202, 160.0], [217.088699, 156.0], [218.899597, 999.0], [241.123199, 153.0], [243.103607, 164.0], [245.1194, 149.0], [257.118286, 210.0], [303.162903, 245.0], [465.139709, 156.0], [483.184204, 949.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 315.1013 Da; putative annotation: N/A; putative formula: C12H13N9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345017", "EXTRACTSCAN": "23478", "SCANS": "23478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0301039000-7f1ffd2bc3ceadca4387"}, "peaks": [[59.015598, 103.0], [89.0233, 46.0], [100.040901, 98.0], [101.023804, 61.0], [113.027298, 104.0], [119.036797, 253.0], [125.023598, 68.0], [161.046906, 557.0], [179.057297, 245.0], [221.065994, 217.0], [263.075714, 119.0], [323.097412, 285.0], [324.101105, 132.0], [383.1185, 191.0], [434.636597, 102.0], [515.178406, 277.0], [515.6698, 166.0], [545.17572, 512.0], [575.179077, 175.0], [587.190674, 236.0], [638.272888, 185.0], [656.125671, 156.0], [656.182129, 375.0], [656.21759, 219.0], [656.248291, 999.0], [656.288513, 468.0], [656.342529, 531.0], [656.374512, 62.0], [656.403198, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABINOSE (delta mass: 134.0229 Da; putative annotation: N/A; putative formula: C5H2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_F:scan:2897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345018", "EXTRACTSCAN": "23479", "SCANS": "23479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvi-5960000000-eda782e8cb386d2dc640"}, "peaks": [[55.017399, 25.0], [57.033199, 27.0], [59.012402, 999.0], [76.968399, 26.0], [87.0438, 39.0], [94.979301, 123.0], [109.039597, 14.0], [111.080399, 21.0], [119.0158, 184.0], [131.987396, 14.0], [132.995193, 23.0], [151.025208, 446.0], [152.029602, 297.0], [153.029694, 76.0], [154.946304, 91.0], [157.031601, 58.0], [165.021698, 39.0], [172.957306, 20.0], [175.042496, 91.0], [178.983002, 341.0], [179.983505, 18.0], [189.058502, 45.0], [192.962402, 14.0], [193.052704, 22.0], [196.993698, 183.0], [207.069, 420.0], [208.070694, 20.0], [225.0793, 19.0], [235.009796, 103.0], [253.020706, 111.0], [267.036591, 752.0], [268.037598, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ371657 2-Naphthoxyacetic acid|beta-Naphthoxyacetic acid|(2-Naphthyloxy)acetic acid (delta mass: 67.99 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_507:scan:7862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345019", "EXTRACTSCAN": "23480", "SCANS": "23480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2950000000-13e34cd990a0a622daeb"}, "peaks": [[63.023499, 14.0], [64.018799, 14.0], [65.002701, 65.0], [65.039299, 13.0], [65.9981, 114.0], [74.003197, 18.0], [82.029701, 34.0], [89.003197, 20.0], [89.039597, 39.0], [91.018799, 167.0], [93.0345, 40.0], [100.019302, 28.0], [101.039597, 22.0], [113.039703, 27.0], [117.034698, 97.0], [120.025398, 11.0], [125.039299, 12.0], [127.055397, 12.0], [137.039703, 135.0], [139.055405, 124.0], [141.035004, 43.0], [143.0504, 11.0], [154.042694, 167.0], [155.050797, 48.0], [161.024506, 14.0], [165.035004, 58.0], [167.050507, 434.0], [169.029694, 34.0], [171.044693, 10.0], [182.037506, 255.0], [183.045303, 245.0], [193.029602, 39.0], [195.045303, 315.0], [197.024506, 10.0], [209.024796, 16.0], [210.032196, 80.0], [211.040298, 999.0], [223.040298, 35.0], [224.048904, 23.0], [239.035095, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 160.0889 Da; putative annotation: N/A; putative formula: C11H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:4658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345020", "EXTRACTSCAN": "23481", "SCANS": "23481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003v-1590000000-1b5ae53bdaa6ebe519e7"}, "peaks": [[57.033199, 25.0], [59.012501, 86.0], [68.073196, 24.0], [70.773804, 44.0], [70.777397, 58.0], [71.048798, 90.0], [81.033302, 25.0], [87.306297, 24.0], [95.049004, 35.0], [96.780403, 26.0], [96.9589, 91.0], [97.028198, 27.0], [99.043999, 48.0], [102.799004, 27.0], [115.038597, 486.0], [119.048798, 36.0], [120.297096, 23.0], [121.064301, 49.0], [123.043999, 28.0], [133.064606, 27.0], [135.044098, 78.0], [136.051407, 25.0], [147.044098, 69.0], [162.067093, 272.0], [163.038803, 195.0], [163.0755, 97.0], [173.059204, 49.0], [175.038803, 89.0], [175.076004, 44.0], [176.083496, 80.0], [177.090897, 418.0], [185.097198, 59.0], [203.106903, 100.0], [205.0867, 99.0], [213.127701, 37.0], [216.114899, 171.0], [229.086304, 61.0], [231.102295, 548.0], [231.137894, 360.0], [233.081406, 194.0], [247.097794, 38.0], [249.010101, 42.0], [249.113007, 566.0], [264.759613, 25.0], [275.093506, 195.0], [282.593597, 27.0], [293.068512, 25.0], [293.103485, 999.0], [293.138885, 140.0], [293.176788, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 454.0722 Da; putative annotation: N/A; putative formula: C23H18O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345021", "EXTRACTSCAN": "23482", "SCANS": "23482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-9730010000-a6d253c178b9a9010ab7"}, "peaks": [[52.058102, 95.0], [57.752899, 96.0], [59.013199, 640.0], [71.013298, 549.0], [77.847504, 95.0], [78.958702, 274.0], [79.580498, 89.0], [80.9319, 90.0], [83.302101, 97.0], [85.029297, 311.0], [87.008499, 255.0], [89.0242, 815.0], [91.9123, 114.0], [95.013702, 202.0], [96.9599, 391.0], [96.969398, 268.0], [99.008797, 141.0], [101.024399, 537.0], [104.425201, 119.0], [109.431099, 110.0], [110.985397, 803.0], [113.024597, 999.0], [119.035103, 406.0], [131.0354, 131.0], [132.660507, 112.0], [134.472794, 105.0], [137.340302, 116.0], [143.035004, 248.0], [161.045807, 172.0], [179.055695, 156.0], [201.088196, 202.0], [244.107895, 121.0], [259.02179, 151.0], [273.038086, 306.0], [273.109497, 335.0], [293.087799, 404.0], [294.092499, 175.0], [331.475586, 112.0], [517.14032, 524.0], [518.14447, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 359.194 Da; putative annotation: N/A; putative formula: C17H29NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E7:scan:902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345022", "EXTRACTSCAN": "23483", "SCANS": "23483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kga-9430000000-0176aac26abf2d6eab46"}, "peaks": [[58.403599, 222.0], [59.0131, 264.0], [71.013199, 606.0], [76.463203, 279.0], [89.024002, 999.0], [96.805, 239.0], [101.0243, 597.0], [113.024803, 352.0], [149.045593, 500.0], [206.576294, 274.0], [240.078293, 238.0], [291.740204, 367.0], [446.753296, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 446.1946 Da; putative annotation: N/A; putative formula: C25H26N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ145_neg_1:scan:2578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345023", "EXTRACTSCAN": "23484", "SCANS": "23484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9520120000-675511c870521f91e5ee"}, "peaks": [[57.033699, 436.0], [59.012901, 610.0], [68.952797, 126.0], [69.033897, 123.0], [71.0131, 218.0], [71.049599, 153.0], [72.992104, 401.0], [73.028603, 359.0], [75.007797, 156.0], [80.964104, 216.0], [83.049103, 201.0], [85.028702, 299.0], [87.007896, 373.0], [87.044296, 243.0], [95.0494, 154.0], [96.959099, 605.0], [97.028801, 138.0], [97.065102, 245.0], [99.0439, 153.0], [106.597702, 167.0], [111.0438, 297.0], [116.927597, 410.0], [116.936401, 161.0], [121.064697, 151.0], [124.959702, 121.0], [125.060303, 218.0], [126.904602, 150.0], [127.074997, 140.0], [135.081604, 187.0], [144.944397, 125.0], [153.055298, 120.0], [163.0746, 137.0], [173.059998, 154.0], [187.076599, 134.0], [189.126907, 154.0], [191.071503, 133.0], [191.107407, 171.0], [207.102493, 151.0], [218.954102, 961.0], [222.178802, 133.0], [297.189087, 155.0], [303.154388, 174.0], [341.213013, 143.0], [358.700409, 157.0], [434.793701, 148.0], [436.976105, 129.0], [473.208801, 131.0], [491.223907, 302.0], [517.202271, 215.0], [535.193298, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid (delta mass: 60.0549 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab1_A45M_Neg_MS2_rep3:scan:194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345024", "EXTRACTSCAN": "23485", "SCANS": "23485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7c-6920000000-b1c151537ec17cf3359b"}, "peaks": [[75.007401, 154.0], [75.205399, 80.0], [83.012802, 115.0], [85.028, 188.0], [87.007401, 897.0], [88.010696, 123.0], [89.011703, 384.0], [89.023003, 392.0], [95.379501, 113.0], [99.007599, 140.0], [101.0233, 518.0], [103.002296, 670.0], [109.953003, 94.0], [111.044098, 103.0], [113.0233, 267.0], [129.018005, 98.0], [150.029999, 114.0], [151.494293, 82.0], [161.007904, 87.0], [161.0439, 162.0], [163.035797, 134.0], [165.065903, 90.0], [166.257095, 81.0], [191.081406, 85.0], [193.034607, 999.0], [195.049698, 135.0], [206.838593, 92.0], [207.025803, 240.0], [249.082108, 105.0], [253.052902, 138.0], [253.091293, 584.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 51.9948 Da; putative annotation: N/A; putative formula: C3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:5_b1t1_Pbt:scan:1136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345025", "EXTRACTSCAN": "23486", "SCANS": "23486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-6900000000-e531bfed05292297555d"}, "peaks": [[79.458504, 99.0], [82.861702, 93.0], [83.107803, 112.0], [93.033501, 220.0], [98.023804, 975.0], [107.049301, 278.0], [123.177101, 102.0], [126.659798, 101.0], [134.060196, 999.0], [143.524399, 100.0], [160.075806, 167.0], [176.071106, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 80.0627 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345026", "EXTRACTSCAN": "23487", "SCANS": "23487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9460000000-1398b9e70b313221a5ba"}, "peaks": [[57.033401, 331.0], [59.012699, 853.0], [60.590698, 96.0], [71.012703, 236.0], [72.991997, 242.0], [73.028603, 646.0], [75.0075, 304.0], [78.917801, 509.0], [78.958, 218.0], [84.657303, 100.0], [85.028297, 234.0], [87.007698, 925.0], [87.0438, 242.0], [89.0233, 168.0], [91.139397, 92.0], [97.064598, 270.0], [99.0438, 264.0], [101.023399, 132.0], [109.065002, 167.0], [113.059799, 296.0], [115.0383, 175.0], [123.081398, 111.0], [125.059998, 152.0], [127.039001, 122.0], [127.075699, 155.0], [129.054596, 180.0], [143.070007, 443.0], [159.065308, 131.0], [169.122101, 178.0], [171.102097, 589.0], [187.0961, 150.0], [213.112793, 361.0], [215.0923, 999.0], [216.891602, 99.0], [224.647003, 214.0], [257.101898, 292.0], [257.135986, 99.0], [274.993591, 110.0], [275.078705, 165.0], [275.11261, 774.0], [275.1492, 909.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 56.0109 Da; putative annotation: N/A; putative formula: N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:1260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345027", "EXTRACTSCAN": "23488", "SCANS": "23488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-625d702bba5579bd79cd"}, "peaks": [[57.116798, 10.0], [59.946201, 10.0], [62.257099, 10.0], [130.087296, 51.0], [152.1082, 22.0], [152.604797, 13.0], [152.729401, 11.0], [168.103104, 13.0], [196.097702, 42.0], [202.068604, 10.0], [202.078796, 999.0], [203.082199, 135.0], [212.093307, 94.0], [219.847107, 15.0], [221.842499, 40.0], [240.088196, 84.0], [258.098511, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 591.5351 Da; putative annotation: N/A; putative formula: C37H65N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.557000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC27_MSMS_850_950:scan:3320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345028", "EXTRACTSCAN": "23489", "SCANS": "23489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fwc-3191000020-ee0b8ab679946165614b"}, "peaks": [[59.012901, 16.0], [64.080803, 13.0], [78.958504, 999.0], [92.077003, 25.0], [96.969299, 153.0], [115.275398, 14.0], [117.201103, 11.0], [150.686295, 16.0], [152.996094, 288.0], [168.043396, 63.0], [223.001907, 87.0], [224.070694, 22.0], [241.0121, 563.0], [241.035507, 26.0], [242.015396, 31.0], [255.233002, 262.0], [256.235992, 48.0], [259.022797, 20.0], [267.233307, 219.0], [268.236694, 49.0], [269.249115, 434.0], [270.252289, 85.0], [281.24881, 488.0], [282.252502, 85.0], [283.244293, 40.0], [283.26651, 341.0], [284.268402, 57.0], [295.261902, 17.0], [297.038208, 55.0], [297.280914, 72.0], [301.217407, 149.0], [327.233795, 160.0], [328.234985, 22.0], [329.250305, 26.0], [405.243195, 85.0], [405.343201, 15.0], [419.256714, 49.0], [480.311188, 19.0], [541.729675, 18.0], [567.298828, 65.0], [581.305481, 27.0], [656.107117, 16.0], [761.9505, 13.0], [790.531494, 29.0], [792.562073, 21.0], [849.551514, 430.0], [850.556885, 305.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of furoylglycine (delta mass: 87.9802 Da; putative annotation: N/A; putative formula: C3H4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A45M_Neg_MS2_rep3:scan:862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345029", "EXTRACTSCAN": "23490", "SCANS": "23490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-9e5dd5e6b5322b2a2118"}, "peaks": [[64.019302, 11.0], [64.164803, 13.0], [66.034897, 27.0], [92.014397, 37.0], [109.017197, 11.0], [110.024597, 28.0], [124.040398, 999.0], [136.003998, 77.0], [168.030304, 479.0], [179.993805, 38.0], [212.019897, 52.0], [212.092896, 13.0], [219.845596, 22.0], [256.010193, 45.0], [256.05481, 11.0], [256.084412, 46.0], [256.119507, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4-Methyl-2-oxo-1(2H)-quinolinyl)acetic acid (delta mass: 247.1228 Da; putative annotation: N/A; putative formula: C15H13N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01003_149-3:scan:1902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345030", "EXTRACTSCAN": "23491", "SCANS": "23491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0970000000-2cb4e5d56b02dc16fab3"}, "peaks": [[60.848301, 48.0], [93.487801, 20.0], [101.941597, 18.0], [104.731598, 18.0], [110.067596, 17.0], [131.048798, 32.0], [132.215897, 16.0], [144.080704, 232.0], [157.0522, 59.0], [170.060303, 70.0], [172.075897, 951.0], [183.637497, 19.0], [200.107605, 150.0], [216.066193, 999.0], [286.112915, 19.0], [314.686096, 19.0], [318.983307, 21.0], [330.101501, 25.0], [336.218811, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ethyl_indole_3_carboxylic_acid (delta mass: 499.1219 Da; putative annotation: N/A; putative formula: C25H26NO6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE90_504:scan:7357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345031", "EXTRACTSCAN": "23492", "SCANS": "23492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-e99b0d539d111cdd7f88"}, "peaks": [[80.9804, 45.0], [89.0243, 34.0], [90.034897, 52.0], [91.908401, 15.0], [104.9804, 30.0], [108.975304, 42.0], [114.035103, 20.0], [116.050697, 999.0], [118.0298, 52.0], [131.037994, 37.0], [132.975403, 48.0], [144.046402, 11.0], [158.061096, 20.0], [159.032898, 12.0], [159.986694, 18.0], [160.040604, 444.0], [188.071899, 232.0], [257.092896, 12.0], [328.164093, 11.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 576.3147 Da; putative annotation: N/A; putative formula: C28H48O12)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A3_Peach_Peach1_170406043909:scan:2709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345032", "EXTRACTSCAN": "23493", "SCANS": "23493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9600000000-b068613216c01ba5b4b6"}, "peaks": [[52.366798, 19.0], [53.1134, 19.0], [57.033501, 23.0], [57.9753, 39.0], [59.010201, 38.0], [59.013199, 999.0], [61.987499, 49.0], [65.8582, 22.0], [68.995003, 53.0], [69.034103, 32.0], [71.013199, 385.0], [73.029198, 599.0], [83.013298, 206.0], [92.995903, 27.0], [94.995102, 53.0], [97.029503, 26.0], [99.008499, 43.0], [101.024399, 607.0], [111.081802, 48.0], [112.986, 109.0], [113.024597, 243.0], [125.024399, 130.0], [125.097298, 164.0], [131.035294, 31.0], [131.759598, 30.0], [143.035004, 212.0], [144.992599, 36.0], [155.0345, 58.0], [159.104401, 37.0], [168.302307, 25.0], [187.098297, 116.0], [203.057297, 189.0], [209.078903, 31.0], [261.136505, 32.0], [307.191895, 26.0], [329.342499, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 90.0475 Da; putative annotation: N/A; putative formula: C7H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S76_neg_1:scan:689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345033", "EXTRACTSCAN": "23494", "SCANS": "23494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7940000000-3e222e0da5d9357d0e89"}, "peaks": [[50.160099, 159.0], [57.033501, 352.0], [59.012798, 730.0], [69.033798, 226.0], [71.013, 364.0], [72.970901, 171.0], [73.028503, 494.0], [74.481499, 155.0], [79.668297, 186.0], [80.646599, 178.0], [83.049202, 235.0], [85.028603, 852.0], [87.007599, 414.0], [87.044098, 266.0], [97.028198, 350.0], [99.0439, 565.0], [100.145401, 187.0], [101.023499, 230.0], [107.049004, 212.0], [109.028503, 274.0], [109.064796, 166.0], [111.044701, 429.0], [113.023697, 196.0], [113.059303, 216.0], [121.064796, 235.0], [123.0439, 390.0], [125.059799, 395.0], [127.038803, 424.0], [137.059692, 277.0], [139.075607, 303.0], [141.054794, 290.0], [151.074402, 301.0], [153.055695, 186.0], [165.054199, 257.0], [165.090607, 381.0], [167.069702, 232.0], [181.0867, 272.0], [183.037399, 470.0], [191.107193, 343.0], [222.663498, 254.0], [222.683701, 227.0], [227.090393, 264.0], [227.119293, 507.0], [271.081085, 809.0], [271.115295, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 2.0155 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D85_NEG:scan:2240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345034", "EXTRACTSCAN": "23495", "SCANS": "23495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-7900000000-6fdba898afde7ac3a531"}, "peaks": [[51.503201, 95.0], [55.448799, 104.0], [66.288597, 103.0], [71.013397, 648.0], [73.0289, 269.0], [80.933899, 106.0], [81.033897, 120.0], [83.1203, 110.0], [85.029099, 943.0], [87.008202, 204.0], [87.033401, 145.0], [87.538498, 110.0], [87.541496, 108.0], [90.548798, 117.0], [97.028801, 164.0], [98.3461, 106.0], [99.007896, 144.0], [101.023697, 421.0], [101.369102, 99.0], [103.002899, 332.0], [103.592201, 109.0], [109.028801, 379.0], [113.023903, 146.0], [119.0494, 323.0], [125.023499, 304.0], [135.163605, 102.0], [143.033997, 341.0], [145.049805, 282.0], [146.4711, 103.0], [156.895996, 111.0], [159.805496, 107.0], [163.060699, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 286.142 Da; putative annotation: N/A; putative formula: C14H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096961_n:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345035", "EXTRACTSCAN": "23496", "SCANS": "23496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9601300000-9baecf3ce058e3bf182c"}, "peaks": [[50.791801, 164.0], [51.973, 133.0], [58.2756, 151.0], [59.012299, 661.0], [71.012199, 626.0], [83.0485, 187.0], [85.028, 600.0], [86.250099, 145.0], [89.022797, 764.0], [101.022903, 479.0], [110.762199, 170.0], [113.023102, 519.0], [113.785797, 153.0], [119.033699, 287.0], [119.133102, 169.0], [126.822197, 146.0], [127.039299, 186.0], [135.405701, 163.0], [160.208603, 179.0], [241.144196, 281.0], [303.147614, 248.0], [317.067108, 381.0], [403.199799, 271.0], [449.20639, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1268.4917 Da; putative annotation: N/A; putative formula: C73H76N2O16S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1431.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_GC2_01_3029:scan:330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345036", "EXTRACTSCAN": "23497", "SCANS": "23497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1932000000-4c4591cf1e22bb092595"}, "peaks": [[85.0299, 222.0], [89.025803, 106.0], [95.830803, 69.0], [97.0298, 61.0], [101.022903, 240.0], [113.023399, 999.0], [114.0261, 62.0], [119.035202, 200.0], [121.028999, 59.0], [125.023598, 156.0], [127.037697, 161.0], [131.034302, 150.0], [137.025604, 69.0], [143.031799, 163.0], [145.050095, 111.0], [149.046402, 103.0], [151.037201, 70.0], [161.043304, 184.0], [163.060303, 391.0], [197.0448, 59.0], [205.068695, 241.0], [229.077805, 100.0], [231.085907, 91.0], [247.085602, 170.0], [273.095215, 84.0], [289.090515, 79.0], [315.116486, 58.0], [547.255188, 68.0], [837.362488, 97.0], [993.457214, 62.0], [1053.439575, 87.0], [1071.448975, 68.0], [1095.446655, 64.0], [1109.456665, 72.0], [1113.447144, 58.0], [1121.459106, 62.0], [1140.461426, 74.0], [1164.481812, 60.0], [1181.481812, 138.0], [1182.452759, 67.0], [1223.51355, 97.0], [1241.498169, 142.0], [1242.513916, 93.0], [1265.513184, 139.0], [1301.501709, 84.0], [1325.532227, 161.0], [1326.531006, 125.0], [1343.533325, 204.0], [1385.545288, 255.0], [1386.54834, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 416.18 Da; putative annotation: N/A; putative formula: C21H29N4OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345037", "EXTRACTSCAN": "23498", "SCANS": "23498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4890000000-3e595096a528f3e1ea28"}, "peaks": [[57.182598, 87.0], [59.012699, 111.0], [71.012901, 185.0], [78.800102, 94.0], [83.801804, 86.0], [89.0233, 116.0], [100.031502, 88.0], [100.417, 80.0], [101.023598, 112.0], [108.158302, 85.0], [119.206596, 96.0], [128.0345, 348.0], [143.035294, 104.0], [148.116806, 92.0], [161.045105, 205.0], [204.375595, 102.0], [221.066696, 96.0], [225.087708, 999.0], [231.693695, 89.0], [576.247192, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 157.0745 Da; putative annotation: N/A; putative formula: C7H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345038", "EXTRACTSCAN": "23499", "SCANS": "23499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1922000000-2e8e1051c7f235ed0998"}, "peaks": [[56.480999, 18.0], [59.012798, 67.0], [61.987202, 47.0], [71.012901, 46.0], [72.007896, 20.0], [74.023697, 150.0], [87.0075, 26.0], [89.023399, 37.0], [94.028702, 33.0], [100.075699, 23.0], [101.023201, 35.0], [110.0243, 19.0], [112.0755, 52.0], [113.023102, 28.0], [114.054703, 75.0], [116.070602, 165.0], [117.073799, 65.0], [127.050499, 24.0], [128.034302, 58.0], [128.070694, 26.0], [129.102402, 20.0], [137.070801, 44.0], [147.044296, 383.0], [147.122604, 20.0], [148.076401, 17.0], [155.081802, 436.0], [155.095398, 34.0], [160.076202, 31.0], [164.070908, 999.0], [167.081802, 26.0], [168.089493, 32.0], [171.040497, 38.0], [181.098694, 25.0], [188.625, 17.0], [199.108307, 56.0], [206.0457, 68.0], [216.138199, 33.0], [225.087494, 22.0], [247.475601, 21.0], [257.1297, 26.0], [259.109985, 43.0], [259.145203, 119.0], [277.08551, 37.0], [277.119202, 275.0], [277.154114, 32.0], [303.099487, 36.0], [303.134399, 293.0], [306.215698, 31.0], [321.109314, 316.0], [321.149109, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 134.022 Da; putative annotation: N/A; putative formula: C5H10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:3595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345039", "EXTRACTSCAN": "23500", "SCANS": "23500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6910000000-78b29c6f5d2a6032a09e"}, "peaks": [[58.197399, 27.0], [59.012901, 95.0], [61.9874, 50.0], [63.456299, 32.0], [71.012901, 94.0], [85.028503, 56.0], [88.039497, 994.0], [88.045502, 55.0], [89.023499, 544.0], [89.036598, 43.0], [89.042603, 277.0], [101.0233, 87.0], [113.0233, 49.0], [115.0028, 636.0], [131.034698, 39.0], [141.019699, 37.0], [155.081604, 75.0], [156.085205, 48.0], [163.060501, 999.0], [163.084793, 37.0], [181.097794, 808.0], [185.093201, 43.0], [186.095306, 73.0], [237.042496, 30.0], [251.113007, 106.0], [253.118195, 257.0], [297.127686, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 210.0522 Da; putative annotation: N/A; putative formula: C4H11N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-MS-1-Neg_01_5813:scan:1629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345040", "EXTRACTSCAN": "23501", "SCANS": "23501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0942100000-98bd33f3adb7817c6ff5"}, "peaks": [[98.026901, 260.0], [101.026299, 274.0], [111.086304, 100.0], [113.024696, 233.0], [116.808296, 141.0], [119.0504, 999.0], [129.326096, 91.0], [145.029694, 488.0], [161.025497, 297.0], [163.039902, 233.0], [164.8508, 105.0], [188.717896, 119.0], [191.169006, 109.0], [193.035995, 301.0], [209.048599, 274.0], [237.178894, 87.0], [237.623199, 114.0], [249.063095, 310.0], [249.762604, 119.0], [254.315094, 87.0], [259.208405, 109.0], [267.075012, 470.0], [267.912598, 137.0], [288.451294, 109.0], [311.826508, 119.0], [321.200714, 114.0], [322.917908, 91.0], [324.246399, 100.0], [333.106812, 297.0], [356.079895, 109.0], [364.968811, 119.0], [392.584106, 119.0], [413.048004, 146.0], [413.108612, 169.0], [413.156891, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Quinazolinediamine, N4-[2-(4-phenoxyphenyl)ethyl]- (delta mass: 115.0398 Da; putative annotation: N/A; putative formula: C2H6N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC10:scan:28955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345041", "EXTRACTSCAN": "23502", "SCANS": "23502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0219400000-6f2ae50e57ee573f2a32"}, "peaks": [[106.022202, 200.0], [123.155998, 200.0], [274.126587, 200.0], [355.164795, 999.0], [355.167786, 599.0], [439.128387, 799.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 45.0214 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345042", "EXTRACTSCAN": "23503", "SCANS": "23503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-c8de07fd64ce18b7f943"}, "peaks": [[50.047798, 108.0], [53.2155, 129.0], [63.608101, 116.0], [68.790298, 149.0], [80.965202, 846.0], [93.202103, 138.0], [115.693199, 148.0], [138.056503, 787.0], [152.071396, 823.0], [179.082306, 865.0], [193.429001, 160.0], [195.077499, 426.0], [196.973801, 186.0], [197.0121, 340.0], [197.092499, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 134.0737 Da; putative annotation: N/A; putative formula: C2H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_066:scan:2761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345043", "EXTRACTSCAN": "23504", "SCANS": "23504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9800000000-3f6192f378f08adaa9c6"}, "peaks": [[57.034199, 672.0], [59.0135, 999.0], [71.013603, 311.0], [71.050003, 269.0], [72.992798, 623.0], [73.029297, 669.0], [75.008698, 197.0], [80.964897, 296.0], [83.050102, 316.0], [85.029404, 382.0], [87.008499, 590.0], [87.0448, 313.0], [95.049698, 269.0], [96.959801, 362.0], [97.028999, 256.0], [97.065903, 321.0], [99.0448, 403.0], [109.065201, 303.0], [111.044701, 351.0], [111.080803, 204.0], [113.024399, 272.0], [113.0606, 230.0], [115.039497, 212.0], [121.065201, 266.0], [123.045898, 180.0], [123.0811, 282.0], [125.060997, 368.0], [125.096001, 174.0], [127.039597, 233.0], [127.0756, 184.0], [135.081802, 234.0], [137.060593, 231.0], [137.096802, 192.0], [139.077103, 270.0], [141.055405, 195.0], [149.097305, 221.0], [151.077805, 240.0], [151.111694, 180.0], [153.092407, 292.0], [161.098495, 187.0], [163.078796, 170.0], [163.114105, 276.0], [165.092499, 219.0], [177.093704, 177.0], [177.129105, 266.0], [179.107803, 231.0], [189.127899, 187.0], [203.143707, 190.0], [221.155304, 316.0], [265.139801, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyridoxine - 40.0 eV (delta mass: 21.9834 Da; putative annotation: N/A; putative formula: C2H-2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:STD_MIX1_60stepped_1E5_Top5_1:scan:1659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345044", "EXTRACTSCAN": "23505", "SCANS": "23505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-3858ed758ca76a18f255"}, "peaks": [[107.036697, 27.0], [107.037201, 45.0], [107.037804, 54.0], [107.0383, 39.0], [107.038803, 21.0], [108.045197, 27.0], [108.0457, 27.0], [110.060303, 21.0], [110.060898, 32.0], [110.061401, 31.0], [120.0448, 22.0], [120.045403, 31.0], [120.045998, 25.0], [121.052101, 47.0], [121.052696, 82.0], [121.053299, 104.0], [121.054001, 79.0], [121.054604, 45.0], [122.0242, 27.0], [122.024803, 31.0], [122.025497, 22.0], [122.058701, 26.0], [122.059402, 96.0], [122.059998, 243.0], [122.060699, 402.0], [122.061302, 473.0], [122.061897, 338.0], [122.062599, 184.0], [122.063202, 54.0], [136.039795, 26.0], [136.040497, 30.0], [150.052094, 29.0], [150.052994, 86.0], [150.053802, 292.0], [150.054703, 618.0], [150.055603, 969.0], [150.056503, 999.0], [150.057297, 656.0], [150.058197, 326.0], [150.059097, 91.0], [150.059906, 26.0], [153.042099, 28.0], [153.042999, 37.0], [153.0439, 29.0], [164.032898, 39.0], [164.033905, 82.0], [164.034897, 128.0], [164.035904, 128.0], [164.036896, 82.0], [164.037903, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 73.1501 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_MOCK_24HRS_D_LIPID_042_NEG_24April17_Polaroid_HSST-T3-A923:scan:10951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345045", "EXTRACTSCAN": "23506", "SCANS": "23506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vj-0190000000-bda82f72e1859757d983"}, "peaks": [[196.1875, 700.0], [210.119598, 566.0], [224.278702, 299.0], [229.080093, 817.0], [239.248993, 470.0], [265.259094, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 132.0452 Da; putative annotation: N/A; putative formula: C4H9N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:12954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345046", "EXTRACTSCAN": "23507", "SCANS": "23507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9500700000-46bdeb58800139558af5"}, "peaks": [[45.7831, 265.0], [57.015202, 334.0], [59.014, 778.0], [71.014099, 462.0], [89.024803, 612.0], [113.025299, 454.0], [149.045197, 450.0], [191.057205, 262.0], [195.775299, 261.0], [434.908508, 331.0], [473.153015, 999.0], [473.313293, 619.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 218.0947 Da; putative annotation: N/A; putative formula: C6H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345047", "EXTRACTSCAN": "23508", "SCANS": "23508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y3-9820100000-55b76179c4f75c4853fe"}, "peaks": [[57.0336, 294.0], [59.012798, 793.0], [69.033699, 192.0], [71.012802, 335.0], [72.992203, 775.0], [73.028397, 941.0], [75.007698, 698.0], [81.033699, 184.0], [83.012703, 189.0], [83.049202, 238.0], [85.028702, 567.0], [87.007896, 639.0], [87.043999, 212.0], [89.023201, 202.0], [95.049202, 217.0], [97.028297, 559.0], [99.007698, 272.0], [99.044098, 362.0], [101.023399, 365.0], [109.028397, 277.0], [111.007896, 193.0], [111.044296, 361.0], [113.023499, 298.0], [113.059502, 258.0], [115.039299, 299.0], [123.043999, 296.0], [123.080704, 229.0], [125.024002, 236.0], [125.059898, 371.0], [127.039398, 417.0], [135.044403, 258.0], [137.060303, 270.0], [139.039307, 266.0], [139.076096, 190.0], [141.054901, 239.0], [151.039703, 260.0], [151.075897, 210.0], [153.055206, 283.0], [163.075302, 305.0], [165.055206, 309.0], [175.076508, 242.0], [189.091904, 207.0], [191.070694, 267.0], [203.107605, 204.0], [205.086899, 185.0], [217.086502, 215.0], [219.232803, 999.0], [247.099503, 218.0], [443.134613, 552.0], [443.203094, 609.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 220.0042 Da; putative annotation: N/A; putative formula: C7H8O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345048", "EXTRACTSCAN": "23509", "SCANS": "23509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w1-5921000000-94175c8ec2e92112711e"}, "peaks": [[51.462799, 29.0], [59.012402, 264.0], [68.210503, 113.0], [71.012299, 384.0], [72.991699, 102.0], [73.028198, 38.0], [75.007202, 44.0], [85.028, 92.0], [87.007301, 947.0], [89.023003, 485.0], [94.979103, 137.0], [95.012604, 45.0], [97.028198, 143.0], [99.007301, 48.0], [101.023201, 204.0], [111.007401, 209.0], [113.023003, 593.0], [119.0336, 106.0], [125.023003, 133.0], [129.018005, 495.0], [131.034103, 34.0], [141.017899, 238.0], [143.033707, 198.0], [146.974304, 219.0], [148.990005, 999.0], [153.018402, 29.0], [158.891495, 27.0], [159.028, 55.0], [160.9897, 56.0], [161.044495, 276.0], [164.985001, 89.0], [167.000107, 33.0], [172.990005, 139.0], [179.054703, 237.0], [184.990005, 45.0], [188.985001, 32.0], [200.985199, 39.0], [203.001007, 153.0], [218.995605, 150.0], [219.050095, 203.0], [221.0112, 529.0], [239.022293, 55.0], [243.879395, 134.0], [249.060501, 45.0], [261.890198, 31.0], [291.0177, 89.0], [291.071106, 33.0], [355.926514, 27.0], [381.049988, 225.0], [381.823914, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 154.1629 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_15:scan:6810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345049", "EXTRACTSCAN": "23510", "SCANS": "23510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v7r-0319000000-0cacd0cca823219166a8"}, "peaks": [[100.9347, 487.0], [100.937897, 758.0], [100.9506, 191.0], [116.931396, 798.0], [117.707603, 125.0], [117.730003, 196.0], [229.018906, 999.0], [321.195709, 969.0], [322.995209, 50.0], [327.825195, 266.0], [339.191498, 362.0], [339.197388, 392.0], [339.206085, 427.0], [365.181702, 296.0], [366.884094, 65.0], [383.03421, 216.0], [383.186615, 417.0], [383.189697, 266.0], [383.19281, 291.0], [383.19281, 326.0], [383.19281, 402.0], [383.195892, 306.0], [383.195892, 362.0], [383.258087, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 80.026 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ140_neg_1:scan:565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345050", "EXTRACTSCAN": "23511", "SCANS": "23511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9454000000-248582dfc8c70b05d49b"}, "peaks": [[55.2057, 231.0], [59.012798, 575.0], [71.012703, 369.0], [72.992302, 365.0], [73.028397, 492.0], [84.988899, 274.0], [85.028397, 374.0], [87.008003, 621.0], [97.028503, 434.0], [98.9048, 253.0], [99.043999, 374.0], [111.044098, 298.0], [123.080498, 286.0], [125.023201, 312.0], [149.059692, 399.0], [167.070602, 501.0], [167.106705, 345.0], [200.309097, 274.0], [211.096802, 333.0], [225.099396, 573.0], [242.129395, 281.0], [255.087402, 634.0], [273.093597, 385.0], [317.084686, 999.0], [317.121094, 970.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Isopropyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid (delta mass: 256.1382 Da; putative annotation: N/A; putative formula: C17H21P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E3_RE3_01_3173:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345051", "EXTRACTSCAN": "23512", "SCANS": "23512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0190000000-c758c82874086ef3ad4b"}, "peaks": [[106.758797, 18.0], [114.652802, 134.0], [167.144806, 66.0], [211.135101, 300.0], [211.173401, 66.0], [212.133301, 59.0], [213.150604, 476.0], [257.139099, 999.0], [466.210907, 57.0], [512.281128, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 323.395 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_2_NEG_C18:scan:12371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345052", "EXTRACTSCAN": "23513", "SCANS": "23513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ai-4290140000-ebede74fee4117b1f48c"}, "peaks": [[65.603302, 78.0], [78.958702, 999.0], [96.969498, 322.0], [149.344101, 129.0], [152.995499, 386.0], [154.000397, 81.0], [168.042801, 155.0], [223.001602, 701.0], [224.005203, 159.0], [241.011902, 263.0], [259.023193, 159.0], [283.265015, 293.0], [284.268188, 793.0], [297.039093, 109.0], [298.041412, 101.0], [362.735291, 80.0], [406.262695, 127.0], [417.018402, 91.0], [433.310486, 164.0], [512.176025, 87.0], [522.394592, 829.0], [582.314026, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 286.1578 Da; putative annotation: N/A; putative formula: C11H22N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T6_neg_2:scan:2157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345053", "EXTRACTSCAN": "23514", "SCANS": "23514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-8920100000-342881b669e9672a06f4"}, "peaks": [[57.033699, 493.0], [59.012901, 999.0], [71.049301, 374.0], [72.991997, 547.0], [73.028603, 328.0], [79.956497, 308.0], [80.964203, 320.0], [83.049301, 311.0], [85.028397, 569.0], [87.007797, 787.0], [87.044296, 307.0], [95.049103, 264.0], [96.959198, 308.0], [97.028702, 267.0], [97.065102, 310.0], [99.044197, 507.0], [109.065002, 419.0], [111.0439, 550.0], [113.023903, 327.0], [113.059799, 287.0], [115.039497, 297.0], [115.919899, 251.0], [116.927696, 308.0], [121.064697, 275.0], [123.044197, 384.0], [123.0811, 273.0], [125.059898, 540.0], [126.904503, 263.0], [135.080795, 271.0], [137.060394, 460.0], [137.096802, 362.0], [139.075607, 301.0], [149.059402, 287.0], [151.076004, 578.0], [165.091705, 302.0], [167.070404, 253.0], [177.0914, 271.0], [189.091293, 263.0], [191.107407, 258.0], [201.128799, 245.0], [203.107407, 263.0], [205.123199, 255.0], [217.123199, 284.0], [218.6642, 413.0], [287.164307, 273.0], [303.163391, 255.0], [375.22049, 277.0], [419.2117, 373.0], [463.154205, 430.0], [463.230499, 751.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 274.9904 Da; putative annotation: N/A; putative formula: C13H9NS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345054", "EXTRACTSCAN": "23515", "SCANS": "23515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8291000000-949f55407fd09887592c"}, "peaks": [[54.698502, 53.0], [55.1012, 52.0], [59.012501, 103.0], [71.012497, 200.0], [72.9916, 97.0], [75.0075, 155.0], [85.028198, 245.0], [87.007301, 74.0], [91.7929, 115.0], [113.0233, 184.0], [130.429596, 62.0], [150.879593, 64.0], [215.012497, 67.0], [255.450607, 78.0], [290.983307, 74.0], [291.99411, 999.0], [315.351593, 69.0], [371.714203, 75.0], [468.024597, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 27.9854 Da; putative annotation: N/A; putative formula: CHO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048151TP24_2Philic_P3A8_01_14233:scan:2485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345055", "EXTRACTSCAN": "23516", "SCANS": "23516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-4930000000-9820c04d66880fadd585"}, "peaks": [[19.3097, 86.0], [19.755699, 103.0], [41.998199, 230.0], [43.018398, 82.0], [44.998299, 219.0], [45.9935, 124.0], [59.013199, 84.0], [65.015602, 68.0], [72.992401, 172.0], [79.957603, 606.0], [80.179901, 56.0], [85.0289, 130.0], [89.024002, 337.0], [102.930199, 102.0], [106.980797, 74.0], [109.0028, 86.0], [113.035599, 468.0], [114.010399, 230.0], [114.026398, 149.0], [116.592201, 67.0], [122.035599, 60.0], [125.012703, 96.0], [135.034393, 100.0], [137.9366, 112.0], [140.0522, 102.0], [150.023499, 626.0], [150.093704, 81.0], [152.021393, 53.0], [154.949097, 149.0], [156.945496, 188.0], [166.946899, 91.0], [175.061996, 81.0], [180.673294, 56.0], [183.021606, 105.0], [187.091202, 68.0], [190.016602, 54.0], [190.043701, 77.0], [190.079697, 56.0], [193.028198, 966.0], [194.037903, 65.0], [194.061905, 60.0], [194.094894, 74.0], [195.442596, 54.0], [204.908203, 84.0], [213.072998, 102.0], [219.053101, 93.0], [220.766296, 89.0], [221.023895, 999.0], [221.069, 103.0], [221.095795, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 650.4262 Da; putative annotation: N/A; putative formula: C35H62N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.472000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_GC5_01_8318:scan:462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345056", "EXTRACTSCAN": "23517", "SCANS": "23517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0600002900-a2e0f1215be1a5af8ea6"}, "peaks": [[71.012901, 43.0], [83.016899, 38.0], [101.023102, 86.0], [103.041199, 34.0], [113.022903, 148.0], [125.023102, 29.0], [127.041, 36.0], [131.031906, 34.0], [143.034195, 117.0], [159.033096, 51.0], [161.041901, 216.0], [163.060196, 45.0], [176.999496, 20.0], [205.058807, 47.0], [235.998993, 31.0], [261.905487, 27.0], [305.099609, 31.0], [324.978088, 24.0], [325.075989, 33.0], [429.891693, 18.0], [490.013702, 19.0], [504.872406, 44.0], [519.348511, 36.0], [601.427612, 63.0], [602.780212, 41.0], [619.421204, 178.0], [674.014771, 14.0], [764.371826, 22.0], [765.481506, 999.0], [766.442688, 21.0], [766.488098, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 186.1415 Da; putative annotation: N/A; putative formula: C14H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_009:scan:3675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345057", "EXTRACTSCAN": "23518", "SCANS": "23518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9541000000-71cc071e1c71e44723e5"}, "peaks": [[55.018101, 245.0], [57.033401, 797.0], [59.012699, 999.0], [69.033401, 173.0], [71.012398, 188.0], [71.049004, 357.0], [72.991699, 333.0], [73.028099, 453.0], [83.049103, 310.0], [85.028198, 281.0], [87.007301, 354.0], [87.0439, 410.0], [95.0485, 201.0], [96.958504, 317.0], [97.027702, 299.0], [97.065102, 196.0], [109.065201, 254.0], [111.044502, 253.0], [113.023399, 197.0], [121.064796, 210.0], [123.080704, 215.0], [125.0233, 172.0], [125.059898, 284.0], [135.080002, 171.0], [137.059097, 163.0], [137.096603, 198.0], [139.074005, 187.0], [149.095993, 149.0], [151.074707, 146.0], [153.092606, 170.0], [163.110901, 192.0], [175.110794, 170.0], [179.104202, 201.0], [189.090103, 147.0], [189.127594, 270.0], [191.107803, 142.0], [201.127106, 254.0], [203.142899, 206.0], [215.144104, 147.0], [217.159607, 150.0], [219.140305, 197.0], [229.159302, 156.0], [231.140305, 192.0], [245.189407, 447.0], [247.171097, 140.0], [257.152313, 245.0], [271.169006, 472.0], [289.179504, 613.0], [333.178711, 529.0], [377.182098, 569.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdemethoxycurcumin (delta mass: 260.0787 Da; putative annotation: N/A; putative formula: C7H13N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_GE9_01_8232:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345058", "EXTRACTSCAN": "23519", "SCANS": "23519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0963010000-da5f170034d4a68a732e"}, "peaks": [[117.0355, 999.0], [119.048203, 550.0], [145.040207, 988.0], [161.022003, 509.0], [209.037506, 520.0], [241.063507, 525.0], [259.074188, 509.0], [269.345886, 414.0], [269.388489, 297.0], [303.9888, 710.0], [362.067688, 370.0], [567.158813, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 44.9484 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:1196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345059", "EXTRACTSCAN": "23520", "SCANS": "23520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9211000000-e5454a1089423db7bcd1"}, "peaks": [[71.013397, 126.0], [71.701897, 71.0], [74.990303, 999.0], [75.007797, 95.0], [75.2612, 42.0], [79.958, 212.0], [81.964302, 86.0], [89.023499, 444.0], [89.501801, 71.0], [95.951897, 769.0], [95.964798, 42.0], [96.960098, 621.0], [96.983597, 57.0], [97.028297, 248.0], [97.115303, 75.0], [98.954903, 55.0], [101.024597, 117.0], [102.207703, 53.0], [113.0242, 429.0], [113.943703, 40.0], [119.036102, 336.0], [143.036194, 102.0], [151.041702, 66.0], [167.0448, 88.0], [189.149307, 75.0], [241.918503, 108.0], [249.063797, 66.0], [255.228394, 82.0], [266.044708, 40.0], [266.2948, 44.0], [274.989105, 95.0], [275.035706, 122.0], [340.860199, 53.0], [341.109802, 369.0], [341.204498, 66.0], [386.053986, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 917.6443 Da; putative annotation: N/A; putative formula: C49H91NO14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1096.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SPC-WM_n:scan:4931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345060", "EXTRACTSCAN": "23521", "SCANS": "23521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-4923000000-7976302f4e61e71a8120"}, "peaks": [[75.386002, 264.0], [87.008202, 284.0], [89.023499, 822.0], [92.512703, 329.0], [98.765602, 299.0], [101.023598, 865.0], [109.518303, 324.0], [113.023804, 526.0], [143.034302, 445.0], [154.965393, 282.0], [155.001694, 310.0], [155.634003, 264.0], [161.044998, 343.0], [170.072601, 294.0], [179.054794, 518.0], [221.066498, 519.0], [235.851196, 352.0], [294.809509, 332.0], [305.039612, 999.0], [306.347504, 307.0], [347.219696, 294.0], [423.045593, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 59.9885 Da; putative annotation: N/A; putative formula: HN2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:1067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345061", "EXTRACTSCAN": "23522", "SCANS": "23522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4970000000-7aff8f62e0a5161c2848"}, "peaks": [[59.013699, 463.0], [68.996696, 29.0], [87.010399, 161.0], [94.0299, 67.0], [113.068703, 202.0], [134.048294, 339.0], [149.072906, 126.0], [150.0578, 42.0], [151.050507, 360.0], [152.064301, 170.0], [167.084, 200.0], [192.077805, 143.0], [210.085999, 999.0], [226.093704, 207.0], [270.208191, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 99.0126 Da; putative annotation: N/A; putative formula: C4H5NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345062", "EXTRACTSCAN": "23523", "SCANS": "23523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9820000000-8ed064d6c9fe7b254434"}, "peaks": [[59.013699, 999.0], [59.015598, 58.0], [63.0891, 16.0], [69.291603, 15.0], [71.013802, 415.0], [72.300301, 13.0], [72.992996, 31.0], [73.029503, 18.0], [75.541, 14.0], [83.013901, 24.0], [85.029404, 85.0], [87.008698, 90.0], [89.024399, 514.0], [93.4795, 15.0], [95.014, 38.0], [95.050301, 16.0], [95.086601, 59.0], [101.024399, 223.0], [113.024498, 222.0], [114.999802, 15.0], [115.0037, 186.0], [117.019402, 28.0], [119.035004, 230.0], [130.432999, 15.0], [131.035095, 29.0], [135.030106, 24.0], [139.076508, 347.0], [143.035095, 58.0], [147.888199, 13.0], [147.896896, 21.0], [147.905396, 30.0], [147.915298, 47.0], [147.923904, 35.0], [147.933807, 22.0], [149.045395, 31.0], [151.203094, 18.0], [153.671799, 14.0], [157.050598, 57.0], [161.0457, 41.0], [173.499207, 28.0], [175.024796, 326.0], [179.056198, 84.0], [197.638504, 14.0], [202.078796, 447.0], [202.095703, 97.0], [202.100693, 66.0], [213.076508, 34.0], [236.554901, 14.0], [301.118896, 14.0], [319.140106, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 51.9947 Da; putative annotation: N/A; putative formula: C3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_37a_NEG:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345063", "EXTRACTSCAN": "23524", "SCANS": "23524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8910000000-6febb2e31581c47fec20"}, "peaks": [[57.033699, 57.0], [59.012798, 999.0], [65.038803, 59.0], [67.0177, 89.0], [67.054298, 166.0], [68.9972, 569.0], [69.033699, 51.0], [71.012901, 50.0], [71.049103, 42.0], [72.020699, 33.0], [72.992302, 44.0], [73.028603, 70.0], [78.9179, 48.0], [81.0336, 31.0], [83.012703, 99.0], [83.049202, 347.0], [85.028397, 780.0], [87.007599, 98.0], [91.0541, 34.0], [93.033501, 113.0], [95.049599, 31.0], [96.959297, 71.0], [97.028397, 68.0], [97.065201, 35.0], [99.008003, 46.0], [99.044197, 32.0], [107.049301, 52.0], [109.028503, 123.0], [109.064796, 968.0], [111.007698, 185.0], [111.044098, 739.0], [113.023399, 216.0], [125.060402, 32.0], [127.039398, 142.0], [127.049103, 38.0], [127.075897, 58.0], [135.044205, 203.0], [137.023499, 342.0], [153.0186, 38.0], [153.054901, 123.0], [153.127899, 35.0], [155.034103, 503.0], [164.982407, 44.0], [171.065994, 155.0], [171.102707, 36.0], [179.033905, 46.0], [197.044205, 39.0], [215.055801, 310.0], [215.091599, 71.0], [215.129303, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1016.4754 Da; putative annotation: N/A; putative formula: C53H64N10O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1195.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345064", "EXTRACTSCAN": "23525", "SCANS": "23525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000001-cedd0b4c4d6dee78842c"}, "peaks": [[83.012497, 35.0], [85.028503, 175.0], [87.007896, 36.0], [89.023399, 271.0], [95.012604, 101.0], [97.028297, 33.0], [99.0075, 22.0], [101.023499, 326.0], [103.314697, 19.0], [110.091698, 17.0], [113.023399, 632.0], [119.034203, 53.0], [124.015404, 60.0], [125.023598, 133.0], [126.903603, 18.0], [131.0336, 61.0], [143.033798, 86.0], [149.0439, 47.0], [161.044907, 999.0], [161.059998, 24.0], [178.362106, 21.0], [179.055206, 94.0], [206.541901, 22.0], [239.610397, 22.0], [256.613312, 18.0], [303.160187, 83.0], [305.088196, 21.0], [323.099609, 90.0], [535.346191, 21.0], [721.17572, 31.0], [793.434814, 52.0], [805.434998, 22.0], [937.47522, 44.0], [955.492188, 216.0], [997.498779, 67.0], [1099.530151, 49.0], [1117.538696, 46.0], [1159.55896, 45.0], [1195.53418, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 54.8677 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep3:scan:110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345065", "EXTRACTSCAN": "23526", "SCANS": "23526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-f5519a97e16618545508"}, "peaks": [[55.289902, 14.0], [65.941299, 14.0], [69.1119, 12.0], [86.773201, 12.0], [90.292198, 11.0], [102.495201, 13.0], [112.0672, 12.0], [125.563202, 12.0], [128.091904, 13.0], [131.140305, 11.0], [138.584503, 13.0], [152.664902, 13.0], [152.679596, 12.0], [159.610306, 12.0], [171.864594, 11.0], [178.378296, 13.0], [182.954498, 26.0], [200.899597, 12.0], [201.072403, 18.0], [202.078796, 999.0], [203.082397, 143.0], [210.949997, 65.0], [220.844406, 13.0], [228.960495, 49.0], [235.241898, 13.0], [253.715607, 12.0], [257.138397, 18.0], [257.175507, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 70.005 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048156TP48_1Philic_P3b1_01_14263:scan:5097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345066", "EXTRACTSCAN": "23527", "SCANS": "23527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-9400000000-d4a2435b548d4985022c"}, "peaks": [[23.712999, 125.0], [40.0196, 824.0], [40.720798, 125.0], [41.998402, 999.0], [50.741798, 112.0], [50.923199, 112.0], [51.485298, 112.0], [52.2742, 112.0], [53.217701, 112.0], [53.2892, 112.0], [54.693199, 112.0], [54.9981, 112.0], [55.9132, 112.0], [55.962898, 112.0], [56.311001, 112.0], [56.736401, 112.0], [57.529598, 112.0], [57.602798, 112.0], [58.207699, 112.0], [58.402, 112.0], [58.724998, 112.0], [59.057301, 112.0], [59.561199, 112.0], [60.0807, 112.0], [62.2076, 112.0], [64.237, 112.0], [65.957199, 125.0], [67.092903, 225.0], [70.827797, 125.0], [71.179398, 112.0], [75.579002, 125.0], [76.6642, 112.0], [77.368797, 112.0], [77.850601, 112.0], [78.1437, 112.0], [78.241501, 112.0], [78.869102, 112.0], [79.016502, 125.0], [84.009003, 425.0], [94.954903, 125.0], [102.115501, 125.0], [110.024902, 450.0], [118.945297, 862.0], [121.356796, 125.0], [126.010803, 162.0], [135.417297, 175.0], [136.0504, 537.0], [138.014297, 362.0], [179.027603, 325.0], [179.899597, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 106.0422 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_2:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345067", "EXTRACTSCAN": "23528", "SCANS": "23528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9650000000-4d439c120716d9896033"}, "peaks": [[57.033501, 491.0], [59.012798, 685.0], [71.012802, 358.0], [72.992104, 208.0], [73.028603, 477.0], [75.007797, 235.0], [79.9562, 216.0], [80.964104, 352.0], [81.033798, 227.0], [83.012604, 153.0], [83.049301, 282.0], [85.028297, 499.0], [87.007599, 267.0], [87.044197, 199.0], [95.049103, 232.0], [96.959297, 242.0], [97.028397, 270.0], [97.064903, 189.0], [99.043999, 399.0], [101.023499, 162.0], [107.0494, 211.0], [109.027802, 151.0], [109.064796, 272.0], [111.0439, 277.0], [113.0233, 197.0], [123.044098, 358.0], [123.080299, 171.0], [125.059799, 374.0], [135.080704, 202.0], [137.060104, 366.0], [139.075104, 166.0], [147.044693, 192.0], [149.060104, 181.0], [151.076004, 221.0], [161.059906, 155.0], [167.070999, 252.0], [175.075699, 167.0], [175.111496, 178.0], [179.070496, 184.0], [193.087006, 185.0], [219.102798, 170.0], [222.809006, 166.0], [280.977295, 272.0], [281.102386, 198.0], [281.136597, 157.0], [298.987305, 221.0], [299.02301, 758.0], [299.064697, 421.0], [299.113007, 999.0], [299.150604, 598.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_069:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345068", "EXTRACTSCAN": "23529", "SCANS": "23529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9810000000-7ecab926653f4f1c8a6a"}, "peaks": [[57.033699, 528.0], [59.012501, 869.0], [59.511299, 259.0], [71.012604, 317.0], [72.991898, 429.0], [73.028198, 342.0], [77.084297, 258.0], [87.0075, 406.0], [92.743797, 272.0], [95.048798, 296.0], [97.028297, 300.0], [99.043404, 352.0], [121.064796, 478.0], [126.141296, 287.0], [135.080902, 589.0], [137.058807, 384.0], [149.057297, 371.0], [161.095901, 999.0], [163.075806, 404.0], [165.055206, 262.0], [179.068298, 278.0], [179.106995, 427.0], [205.087097, 742.0], [241.239502, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 198.1414 Da; putative annotation: N/A; putative formula: C15H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_042:scan:3335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345069", "EXTRACTSCAN": "23530", "SCANS": "23530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9621000000-4b8a48e2351810e2eb59"}, "peaks": [[57.0336, 754.0], [59.012901, 999.0], [69.033897, 210.0], [71.013, 219.0], [71.049301, 213.0], [72.991798, 423.0], [73.028603, 402.0], [74.582603, 128.0], [83.049202, 324.0], [85.028603, 261.0], [87.008102, 385.0], [95.049599, 156.0], [96.9589, 487.0], [97.028198, 281.0], [97.065102, 303.0], [99.043999, 165.0], [109.028503, 120.0], [109.065002, 288.0], [111.0438, 296.0], [111.080803, 173.0], [112.803299, 115.0], [113.023499, 198.0], [121.064003, 216.0], [123.044701, 205.0], [123.080704, 228.0], [125.059799, 228.0], [137.058304, 194.0], [137.096298, 177.0], [139.075607, 192.0], [149.096298, 270.0], [161.095093, 204.0], [163.111603, 210.0], [165.092407, 122.0], [177.092896, 161.0], [187.112396, 158.0], [189.091599, 183.0], [201.129105, 225.0], [203.105896, 160.0], [215.1427, 237.0], [241.159302, 379.0], [259.169403, 379.0], [285.184113, 252.0], [303.191589, 375.0], [347.186615, 381.0], [391.165009, 439.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10'-hydroxy-11'-methoxy-5'-methyl-5'-azaspiro[cyclohexane-1,2'-tricyclo[6.3.1.0?,]dodecane]-1'(12'),2,5,8',10'-pentaen-4-one (delta mass: 42.9593 Da; putative annotation: N/A; putative formula: C21H32N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:9744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345070", "EXTRACTSCAN": "23531", "SCANS": "23531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0079000000-4da8545ebc243ae4306f"}, "peaks": [[97.064598, 86.0], [181.061005, 88.0], [191.057404, 30.0], [209.055298, 127.0], [219.050705, 340.0], [237.058304, 489.0], [250.127304, 104.0], [251.071304, 69.0], [252.080902, 243.0], [265.045288, 71.0], [296.070404, 207.0], [296.137512, 226.0], [323.054993, 315.0], [324.064789, 999.0], [339.08139, 665.0], [339.149109, 121.0], [339.176392, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 90.0384 Da; putative annotation: N/A; putative formula: CH6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H9_neg2_BR1:scan:507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345071", "EXTRACTSCAN": "23532", "SCANS": "23532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4692000000-7d3dd1c231f7c1c698ea"}, "peaks": [[55.017399, 17.0], [68.994102, 29.0], [70.256599, 23.0], [73.027901, 20.0], [83.012398, 72.0], [89.023003, 295.0], [92.926399, 20.0], [96.991699, 13.0], [111.007401, 45.0], [112.984299, 574.0], [121.028198, 18.0], [136.893097, 10.0], [139.002594, 59.0], [185.044601, 10.0], [229.035095, 999.0], [273.024994, 26.0], [275.077087, 38.0], [319.066986, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 557.1965 Da; putative annotation: N/A; putative formula: C35H23N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12850_NEG:scan:632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345072", "EXTRACTSCAN": "23533", "SCANS": "23533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1911203000-c62ab3f7b73c23590daa"}, "peaks": [[83.013298, 54.0], [85.028801, 60.0], [89.024002, 237.0], [92.186501, 47.0], [99.900101, 48.0], [100.040398, 208.0], [101.0243, 715.0], [105.156799, 42.0], [113.024597, 251.0], [119.034897, 319.0], [125.0242, 74.0], [142.051102, 103.0], [143.035202, 229.0], [161.045502, 318.0], [161.950195, 47.0], [179.056305, 215.0], [201.932602, 44.0], [202.073196, 61.0], [221.066498, 195.0], [244.764496, 57.0], [245.067795, 113.0], [306.120605, 93.0], [323.099609, 119.0], [383.120605, 72.0], [384.1521, 56.0], [409.13559, 570.0], [428.631409, 45.0], [628.207825, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 124.053 Da; putative annotation: N/A; putative formula: C7H8O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S64_neg_2:scan:588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345073", "EXTRACTSCAN": "23534", "SCANS": "23534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5940000000-a0e0ada670ea76ea991a"}, "peaks": [[59.012798, 569.0], [69.381599, 235.0], [71.012802, 537.0], [72.906601, 194.0], [73.028503, 393.0], [85.028603, 676.0], [87.008102, 376.0], [88.351196, 238.0], [97.028603, 264.0], [99.044296, 306.0], [100.773102, 218.0], [101.0233, 232.0], [107.049698, 242.0], [109.028702, 249.0], [110.1558, 243.0], [111.044296, 249.0], [113.023697, 252.0], [113.760201, 274.0], [123.044601, 328.0], [124.039803, 292.0], [125.059998, 386.0], [135.044296, 233.0], [137.060593, 617.0], [141.234604, 193.0], [149.059906, 271.0], [151.076004, 345.0], [153.054901, 260.0], [153.672104, 242.0], [165.091995, 246.0], [167.070908, 351.0], [191.071899, 346.0], [195.078598, 215.0], [205.086395, 293.0], [217.108994, 286.0], [225.057602, 281.0], [225.080399, 229.0], [241.102402, 272.0], [285.095612, 999.0], [285.134399, 768.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 191.0586 Da; putative annotation: N/A; putative formula: C10H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D132_NEG:scan:1646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345074", "EXTRACTSCAN": "23535", "SCANS": "23535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-4901000000-e5748cf879e682f0383f"}, "peaks": [[52.1735, 71.0], [56.120701, 71.0], [64.795502, 65.0], [71.013298, 120.0], [75.008202, 92.0], [82.455902, 73.0], [85.029099, 412.0], [87.008102, 85.0], [92.212402, 68.0], [95.013199, 163.0], [95.786499, 85.0], [96.475502, 69.0], [99.008301, 149.0], [103.6688, 76.0], [113.023903, 570.0], [115.002998, 86.0], [118.569199, 64.0], [145.405396, 70.0], [148.282501, 66.0], [150.055298, 83.0], [165.042603, 999.0], [180.066101, 779.0], [194.044403, 98.0], [207.444901, 79.0], [223.516205, 97.0], [245.270905, 71.0], [334.1409, 105.0], [356.098114, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 130.0631 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2H_LPool_Neg:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345075", "EXTRACTSCAN": "23536", "SCANS": "23536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-8960000000-6f8d68a32168f6dc0a8b"}, "peaks": [[59.013699, 102.0], [71.013901, 146.0], [72.992996, 335.0], [73.029297, 132.0], [75.008698, 350.0], [79.957298, 129.0], [80.965103, 277.0], [83.050301, 94.0], [85.029503, 131.0], [87.008598, 128.0], [87.0448, 53.0], [89.024399, 999.0], [95.050201, 65.0], [97.029297, 83.0], [97.065697, 50.0], [99.008598, 80.0], [99.045097, 77.0], [101.024101, 58.0], [111.045097, 80.0], [113.023697, 47.0], [113.043098, 88.0], [113.060898, 102.0], [115.003601, 200.0], [115.040001, 56.0], [117.019402, 141.0], [117.055298, 54.0], [119.035004, 61.0], [127.0401, 62.0], [129.019302, 89.0], [129.055496, 53.0], [131.050705, 181.0], [139.040497, 104.0], [139.076599, 72.0], [141.055695, 49.0], [143.071594, 134.0], [147.011993, 47.0], [147.066299, 662.0], [157.050293, 139.0], [157.087006, 203.0], [175.007401, 77.0], [175.042099, 264.0], [175.061096, 456.0], [175.076202, 133.0], [201.022903, 80.0], [201.040497, 141.0], [201.077698, 255.0], [218.998703, 159.0], [219.032806, 617.0], [219.0513, 685.0], [219.087402, 716.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 86.0374 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_088:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345076", "EXTRACTSCAN": "23537", "SCANS": "23537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9200000000-01eb535d3c27ceae9625"}, "peaks": [[57.033798, 248.0], [59.012699, 533.0], [71.013199, 317.0], [72.991997, 277.0], [75.007797, 176.0], [85.028503, 292.0], [87.007698, 999.0], [87.0438, 179.0], [89.023804, 193.0], [92.475998, 186.0], [96.162498, 187.0], [102.9478, 348.0], [103.002403, 400.0], [146.937393, 197.0], [174.876694, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 150.0324 Da; putative annotation: 2-Hydroxy-5-methoxybenzoic acid; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345077", "EXTRACTSCAN": "23538", "SCANS": "23538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5900000000-3bdbf89f8935311a73c8"}, "peaks": [[57.034302, 34.0], [58.193298, 41.0], [59.013599, 203.0], [59.385399, 39.0], [60.5471, 39.0], [67.420898, 32.0], [68.424103, 33.0], [70.540398, 34.0], [71.013802, 253.0], [72.993301, 44.0], [75.008797, 183.0], [76.9701, 59.0], [85.029999, 78.0], [87.009003, 38.0], [99.008797, 47.0], [108.022598, 999.0], [109.0261, 51.0], [113.0252, 49.0], [152.012405, 530.0], [167.035599, 353.0], [183.5383, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 292.1887 Da; putative annotation: N/A; putative formula: C14H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097031_n:scan:1015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345078", "EXTRACTSCAN": "23539", "SCANS": "23539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-8910300000-602986175a65376bbe40"}, "peaks": [[59.012402, 999.0], [62.767899, 128.0], [71.012299, 539.0], [72.991501, 194.0], [75.007103, 179.0], [78.957802, 125.0], [79.011703, 104.0], [81.588501, 107.0], [85.028, 129.0], [87.043297, 116.0], [90.940102, 116.0], [96.958603, 182.0], [97.4422, 127.0], [101.023102, 658.0], [105.054001, 198.0], [107.429199, 119.0], [111.043701, 187.0], [125.023003, 260.0], [157.085999, 952.0], [161.0448, 215.0], [165.054794, 348.0], [175.098007, 157.0], [256.712189, 153.0], [293.160004, 306.0], [425.201813, 472.0], [471.246399, 592.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 62.0783 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_73_Top10_NEG:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345079", "EXTRACTSCAN": "23540", "SCANS": "23540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5960000000-d2ae966c99a971b13d2f"}, "peaks": [[74.022797, 67.0], [74.023399, 182.0], [74.024002, 325.0], [74.024597, 452.0], [74.0252, 386.0], [74.025803, 227.0], [74.026398, 79.0], [79.955299, 42.0], [79.956001, 113.0], [79.956703, 176.0], [79.957397, 189.0], [79.958099, 131.0], [79.958702, 68.0], [84.928398, 35.0], [85.670998, 38.0], [85.671799, 36.0], [133.062393, 41.0], [133.063797, 46.0], [133.065308, 49.0], [133.066696, 49.0], [133.068207, 43.0], [134.059494, 38.0], [134.060898, 42.0], [134.062393, 45.0], [134.063904, 60.0], [134.065399, 159.0], [134.066803, 461.0], [134.068298, 786.0], [134.069794, 999.0], [134.071198, 751.0], [134.072693, 422.0], [134.074203, 118.0], [142.508698, 35.0], [142.5103, 38.0], [188.335602, 41.0], [188.338104, 44.0], [188.3405, 35.0], [214.022202, 63.0], [214.025208, 142.0], [214.028198, 155.0], [214.031097, 103.0], [214.034103, 48.0], [214.134796, 38.0], [214.137802, 167.0], [214.140701, 363.0], [214.143707, 574.0], [214.146698, 590.0], [214.149704, 388.0], [214.152603, 192.0], [214.155594, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 1250.4776 Da; putative annotation: N/A; putative formula: C61H74N10O15S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1431.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_GC2_01_3029:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345080", "EXTRACTSCAN": "23541", "SCANS": "23541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-1932000000-16777a3e0b345e58a223"}, "peaks": [[87.0093, 171.0], [89.024101, 349.0], [101.022598, 581.0], [103.037598, 105.0], [113.023903, 999.0], [119.034103, 468.0], [124.016296, 128.0], [125.024803, 273.0], [127.041496, 198.0], [131.030701, 93.0], [137.021606, 104.0], [142.024902, 86.0], [143.035095, 249.0], [145.046799, 126.0], [147.028702, 87.0], [149.044907, 161.0], [151.037903, 83.0], [155.033401, 95.0], [159.033707, 76.0], [161.048096, 143.0], [163.058899, 704.0], [167.035904, 121.0], [179.059296, 106.0], [181.045898, 112.0], [205.072205, 357.0], [229.070999, 123.0], [231.079605, 140.0], [247.082504, 220.0], [271.079315, 88.0], [308.117096, 73.0], [553.279114, 77.0], [639.309326, 121.0], [709.318909, 82.0], [939.385315, 71.0], [951.422607, 75.0], [969.433594, 90.0], [1053.441772, 83.0], [1163.471191, 94.0], [1181.480103, 116.0], [1223.502808, 206.0], [1241.512939, 334.0], [1265.499268, 76.0], [1283.463013, 99.0], [1283.532959, 119.0], [1284.518677, 96.0], [1301.533569, 103.0], [1325.533936, 185.0], [1343.553955, 153.0], [1385.559692, 410.0], [1386.569946, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 14.0145 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine91_Top10_NEG:scan:5164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345081", "EXTRACTSCAN": "23542", "SCANS": "23542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9700000000-92508d07aea55b7acc00"}, "peaks": [[59.012901, 132.0], [59.013302, 201.0], [59.013802, 209.0], [59.014198, 152.0], [60.991699, 395.0], [60.992199, 688.0], [60.992699, 885.0], [60.993099, 661.0], [60.993599, 354.0], [61.835201, 124.0], [61.835701, 151.0], [61.836201, 129.0], [71.012398, 255.0], [71.012901, 540.0], [71.013496, 746.0], [71.014099, 605.0], [71.014603, 344.0], [71.015198, 134.0], [71.831001, 120.0], [71.831497, 151.0], [71.8321, 136.0], [74.9664, 157.0], [74.967003, 260.0], [74.967598, 301.0], [74.9683, 251.0], [74.968903, 147.0], [89.024101, 165.0], [89.024902, 178.0], [89.025703, 127.0], [89.711502, 127.0], [89.712303, 140.0], [89.713097, 119.0], [101.022003, 234.0], [101.023003, 574.0], [101.023903, 943.0], [101.024902, 999.0], [101.025902, 646.0], [101.026802, 304.0], [131.033295, 191.0], [131.034698, 279.0], [131.036102, 281.0], [131.037598, 197.0], [157.901001, 165.0], [157.902802, 184.0], [157.904694, 156.0], [163.057693, 250.0], [163.059692, 571.0], [163.0616, 728.0], [163.063599, 544.0], [163.065598, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 88.0524 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:11115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345082", "EXTRACTSCAN": "23543", "SCANS": "23543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0914-8901000000-a2a7b53b1853b19c2f95"}, "peaks": [[53.530201, 268.0], [58.967899, 254.0], [59.0131, 633.0], [62.7118, 252.0], [64.618103, 296.0], [71.013298, 365.0], [71.255501, 341.0], [73.670403, 334.0], [74.943901, 283.0], [87.044701, 343.0], [87.684402, 270.0], [89.0242, 739.0], [91.913803, 664.0], [92.071404, 321.0], [96.582397, 291.0], [101.024399, 450.0], [105.741203, 323.0], [109.399498, 325.0], [112.985802, 999.0], [122.396004, 350.0], [125.024399, 409.0], [131.414398, 350.0], [134.081696, 330.0], [135.045197, 351.0], [137.792801, 297.0], [142.262207, 346.0], [159.169296, 310.0], [169.014404, 667.0], [195.139404, 800.0], [209.337601, 346.0], [310.201904, 337.0], [331.155487, 552.0], [383.459412, 350.0], [417.721008, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 413.0897 Da; putative annotation: N/A; putative formula: C24H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:11094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345083", "EXTRACTSCAN": "23544", "SCANS": "23544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-6904100000-18dd2c068aa5ce8b4eb0"}, "peaks": [[53.295898, 145.0], [59.013199, 319.0], [61.610401, 192.0], [71.013397, 636.0], [73.028999, 241.0], [75.008301, 188.0], [78.070503, 173.0], [83.9366, 187.0], [85.029198, 258.0], [85.163902, 182.0], [89.024399, 293.0], [93.258499, 202.0], [96.120903, 199.0], [101.0243, 546.0], [101.060303, 211.0], [113.024803, 314.0], [121.029602, 251.0], [125.024696, 193.0], [131.035202, 232.0], [142.328705, 212.0], [153.614105, 210.0], [161.045502, 556.0], [163.039703, 222.0], [165.055801, 747.0], [174.955994, 267.0], [179.071594, 329.0], [190.447205, 209.0], [265.822296, 252.0], [304.914093, 402.0], [312.026886, 271.0], [313.035187, 999.0], [330.140015, 223.0], [356.710297, 222.0], [399.238312, 328.0], [430.093994, 263.0], [459.093109, 359.0], [522.440979, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 398.045 Da; putative annotation: N/A; putative formula: C14H15N4O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:8247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345084", "EXTRACTSCAN": "23545", "SCANS": "23545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-7900020000-94cf3f2466d6f446429d"}, "peaks": [[50.932499, 196.0], [51.8965, 218.0], [59.013401, 303.0], [64.218903, 228.0], [64.628197, 240.0], [65.248199, 229.0], [69.642197, 237.0], [70.058296, 244.0], [71.013496, 640.0], [75.772598, 235.0], [86.420898, 247.0], [89.0243, 667.0], [93.006798, 224.0], [96.960098, 324.0], [101.024597, 940.0], [112.985802, 660.0], [119.035301, 318.0], [136.749802, 314.0], [137.850296, 256.0], [139.232803, 300.0], [153.744507, 274.0], [169.014603, 999.0], [178.643005, 262.0], [179.056595, 429.0], [192.537003, 297.0], [193.921906, 299.0], [203.890396, 312.0], [300.999603, 503.0], [545.419678, 345.0], [562.748108, 300.0], [563.080627, 317.0], [563.892517, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 181.9623 Da; putative annotation: N/A; putative formula: C4H7O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_C6:scan:63", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345085", "EXTRACTSCAN": "23546", "SCANS": "23546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07g1-3922000000-4af29b2d7ae4abf50ffa"}, "peaks": [[55.600899, 80.0], [59.0131, 131.0], [71.013, 130.0], [72.992599, 150.0], [75.008102, 196.0], [85.029099, 194.0], [86.969704, 103.0], [87.008301, 248.0], [89.023903, 286.0], [90.933502, 132.0], [100.1436, 121.0], [101.0242, 149.0], [111.008598, 999.0], [121.029602, 155.0], [122.145599, 98.0], [127.001602, 306.0], [128.938705, 102.0], [129.019806, 109.0], [132.645996, 109.0], [133.579498, 106.0], [136.009399, 101.0], [143.960297, 99.0], [149.046295, 168.0], [152.979706, 160.0], [162.106796, 96.0], [165.0401, 697.0], [173.009598, 167.0], [186.837799, 113.0], [235.045395, 249.0], [257.007294, 657.0], [328.993408, 604.0], [347.002411, 591.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:102040 (delta mass: 85.0143 Da; putative annotation: N/A; putative formula: C3H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_C6_n:scan:23", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345086", "EXTRACTSCAN": "23547", "SCANS": "23547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-e55a40046b122ff74e5a"}, "peaks": [[57.606998, 10.0], [59.481098, 11.0], [61.987, 21.0], [65.866096, 11.0], [72.007599, 68.0], [86.891197, 11.0], [118.065002, 46.0], [128.049301, 118.0], [131.036697, 44.0], [134.184906, 12.0], [139.994904, 13.0], [144.044403, 351.0], [144.338593, 11.0], [146.059998, 512.0], [152.078796, 13.0], [155.472107, 12.0], [172.039398, 68.0], [179.173492, 12.0], [190.050293, 999.0], [207.076797, 79.0], [258.038391, 112.0], [267.367493, 11.0], [271.113586, 11.0], [275.163605, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 292.1192 Da; putative annotation: N/A; putative formula: C11H21N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345087", "EXTRACTSCAN": "23548", "SCANS": "23548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9423100000-357586bfa4e386e08666"}, "peaks": [[59.012901, 171.0], [67.661301, 111.0], [71.012802, 139.0], [81.000999, 90.0], [89.0233, 999.0], [98.224297, 102.0], [101.023499, 119.0], [113.023399, 425.0], [128.034393, 155.0], [131.034103, 191.0], [205.162201, 124.0], [222.007202, 155.0], [260.672211, 108.0], [295.397888, 115.0], [306.200989, 111.0], [309.118805, 373.0], [328.964508, 101.0], [441.159912, 330.0], [573.201782, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 354.04 Da; putative annotation: N/A; putative formula: C20H10N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:7038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345088", "EXTRACTSCAN": "23549", "SCANS": "23549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9600610000-3df18faf8c1490fa9c0c"}, "peaks": [[59.013901, 624.0], [69.922897, 212.0], [71.014099, 976.0], [89.024399, 355.0], [101.024696, 227.0], [124.440102, 205.0], [149.046204, 322.0], [161.046005, 243.0], [179.050095, 293.0], [196.969803, 194.0], [332.097809, 203.0], [444.17981, 198.0], [457.183289, 210.0], [473.087402, 999.0], [483.634186, 207.0], [511.27121, 216.0], [511.962585, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 288.1367 Da; putative annotation: N/A; putative formula: C10H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345089", "EXTRACTSCAN": "23550", "SCANS": "23550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g1-8910000000-811e7bccd2fa86788a85"}, "peaks": [[57.033699, 356.0], [59.012798, 709.0], [71.0131, 847.0], [72.301697, 282.0], [72.992302, 672.0], [73.028603, 962.0], [75.007797, 899.0], [80.916298, 329.0], [83.012604, 545.0], [85.028603, 887.0], [87.007896, 999.0], [87.043999, 318.0], [95.049202, 511.0], [97.028801, 514.0], [99.008202, 615.0], [99.044296, 785.0], [101.023499, 613.0], [109.028702, 361.0], [111.007896, 378.0], [111.044502, 512.0], [112.984703, 500.0], [113.023399, 432.0], [113.059799, 392.0], [114.938599, 273.0], [116.928001, 586.0], [119.086899, 276.0], [121.065002, 368.0], [123.044197, 574.0], [125.023804, 479.0], [125.060303, 500.0], [127.038803, 325.0], [135.044098, 311.0], [135.080795, 325.0], [137.060501, 356.0], [151.039093, 343.0], [151.076797, 375.0], [153.054993, 326.0], [160.8414, 300.0], [161.061005, 353.0], [161.097198, 369.0], [163.075806, 471.0], [182.046204, 380.0], [203.070206, 328.0], [225.817795, 564.0], [245.118607, 344.0], [287.130005, 334.0], [301.148193, 427.0], [332.328796, 286.0], [493.168213, 508.0], [525.188782, 706.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 456.2714 Da; putative annotation: N/A; putative formula: C29H36N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345090", "EXTRACTSCAN": "23551", "SCANS": "23551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9x-8930200000-a6201b6daa6b961b78f9"}, "peaks": [[55.788101, 87.0], [57.0336, 102.0], [57.290501, 83.0], [59.012901, 722.0], [71.013199, 235.0], [72.992699, 87.0], [73.028702, 437.0], [76.617302, 86.0], [78.9664, 87.0], [79.729698, 98.0], [85.028999, 331.0], [86.000504, 285.0], [87.008202, 328.0], [87.044701, 130.0], [89.023903, 230.0], [103.039902, 246.0], [115.0401, 366.0], [131.034897, 418.0], [136.891403, 283.0], [141.091797, 999.0], [143.034897, 421.0], [145.050507, 179.0], [163.061493, 469.0], [169.123001, 141.0], [205.070602, 575.0], [215.3293, 102.0], [233.066605, 534.0], [247.081894, 147.0], [451.217804, 922.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 165.0162 Da; putative annotation: N/A; putative formula: H4N7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B2:scan:77", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345091", "EXTRACTSCAN": "23552", "SCANS": "23552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rj-6911000000-312c8e4af855d4c05bee"}, "peaks": [[59.013199, 521.0], [68.995201, 88.0], [71.013298, 473.0], [72.992699, 38.0], [73.028999, 123.0], [75.008301, 38.0], [83.049698, 28.0], [85.029198, 58.0], [87.0084, 57.0], [87.0448, 39.0], [89.024101, 759.0], [91.039803, 294.0], [99.008598, 26.0], [99.0448, 45.0], [101.0243, 228.0], [112.985603, 308.0], [113.024498, 159.0], [113.060799, 29.0], [115.0401, 118.0], [117.055603, 29.0], [119.034798, 167.0], [121.029503, 77.0], [123.008698, 35.0], [125.024002, 26.0], [131.034698, 40.0], [131.071198, 29.0], [137.024704, 28.0], [138.032196, 170.0], [143.035095, 79.0], [147.066193, 42.0], [153.019394, 149.0], [153.055801, 161.0], [161.046097, 45.0], [161.082001, 60.0], [165.076706, 195.0], [179.034302, 45.0], [179.056595, 164.0], [182.022095, 223.0], [196.036697, 40.0], [197.045502, 999.0], [211.061096, 61.0], [221.102798, 28.0], [224.033203, 26.0], [239.056198, 266.0], [239.112701, 41.0], [243.062805, 31.0], [299.077087, 49.0], [313.150604, 527.0], [359.100098, 38.0], [359.170898, 67.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 422.1588 Da; putative annotation: N/A; putative formula: C32H23O-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345092", "EXTRACTSCAN": "23553", "SCANS": "23553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910000000-4e717d52b4ec89fea830"}, "peaks": [[59.012901, 478.0], [69.033501, 199.0], [71.012802, 302.0], [72.992104, 938.0], [73.028397, 957.0], [75.007698, 543.0], [81.033798, 306.0], [83.013, 360.0], [83.0494, 247.0], [85.028603, 485.0], [87.007797, 548.0], [87.044197, 226.0], [93.033501, 330.0], [95.013, 283.0], [95.049004, 399.0], [97.028702, 457.0], [99.007797, 518.0], [99.0439, 314.0], [101.023399, 493.0], [107.0495, 231.0], [109.0289, 460.0], [111.008598, 290.0], [111.044502, 353.0], [113.023697, 361.0], [115.038696, 224.0], [115.9198, 282.0], [116.927803, 549.0], [123.044098, 428.0], [125.023598, 412.0], [125.060402, 244.0], [127.039398, 243.0], [129.018097, 268.0], [137.060806, 381.0], [139.039505, 373.0], [143.0336, 224.0], [149.060196, 342.0], [151.039597, 202.0], [153.055206, 350.0], [155.034302, 252.0], [160.840302, 222.0], [163.075104, 225.0], [165.055405, 289.0], [175.075699, 222.0], [177.055099, 292.0], [179.070496, 190.0], [191.071503, 194.0], [213.092804, 213.0], [215.073395, 241.0], [220.104294, 999.0], [583.211426, 695.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 129.0878 Da; putative annotation: N/A; putative formula: CH7N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:2244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345093", "EXTRACTSCAN": "23554", "SCANS": "23554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0900000000-f212e3d12d885edbe051"}, "peaks": [[55.017502, 11.0], [59.0126, 12.0], [68.2705, 24.0], [72.991699, 59.0], [93.033501, 43.0], [103.0541, 12.0], [105.069702, 36.0], [106.0411, 19.0], [107.049004, 87.0], [116.927399, 15.0], [118.925499, 22.0], [119.049202, 20.0], [121.028503, 39.0], [121.039497, 13.0], [121.064796, 90.0], [123.043999, 12.0], [125.0233, 10.0], [128.070496, 141.0], [131.049301, 22.0], [134.035995, 70.0], [135.044296, 123.0], [147.044296, 63.0], [148.051605, 22.0], [149.047607, 17.0], [149.059906, 656.0], [149.072205, 12.0], [163.038498, 15.0], [166.026199, 21.0], [175.039307, 115.0], [193.050095, 999.0], [278.112396, 21.0], [322.062897, 18.0], [322.096191, 86.0], [322.130615, 150.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 456.2219 Da; putative annotation: N/A; putative formula: C30H33O2P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:1121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345094", "EXTRACTSCAN": "23555", "SCANS": "23555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0901-7900001000-6a37e318756419bcfd89"}, "peaks": [[55.017899, 153.0], [58.005001, 221.0], [59.012798, 999.0], [61.0284, 79.0], [69.033501, 79.0], [71.0131, 167.0], [72.992104, 105.0], [73.028503, 493.0], [75.007599, 119.0], [79.018097, 220.0], [81.033302, 106.0], [83.012901, 541.0], [84.020599, 98.0], [85.028397, 228.0], [85.999802, 116.0], [87.044197, 80.0], [93.033501, 70.0], [95.012901, 180.0], [97.028503, 359.0], [99.007797, 779.0], [99.043999, 153.0], [101.0233, 283.0], [105.054802, 235.0], [109.028397, 229.0], [111.007698, 81.0], [111.043999, 147.0], [113.023499, 836.0], [114.031303, 358.0], [115.039299, 381.0], [119.060501, 124.0], [124.015701, 163.0], [125.023598, 93.0], [127.039299, 115.0], [128.010803, 166.0], [129.054901, 82.0], [133.0504, 76.0], [137.023804, 70.0], [139.039307, 257.0], [143.034195, 770.0], [143.070206, 171.0], [148.063599, 75.0], [163.087097, 871.0], [164.090195, 84.0], [171.029495, 109.0], [187.060806, 359.0], [219.987793, 90.0], [249.097702, 281.0], [263.113586, 141.0], [305.124512, 150.0], [617.303772, 961.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 100.0335 Da; putative annotation: N/A; putative formula: C5H8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El2243_24:scan:1438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345095", "EXTRACTSCAN": "23556", "SCANS": "23556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-6f8b811c035595fc3d8a"}, "peaks": [[57.0336, 16.0], [71.012703, 238.0], [79.956398, 33.0], [81.033501, 30.0], [83.012703, 14.0], [85.028297, 290.0], [89.0233, 15.0], [95.012703, 52.0], [97.028297, 44.0], [99.0439, 18.0], [99.924599, 161.0], [100.924698, 146.0], [101.023102, 79.0], [101.923103, 24.0], [113.004097, 16.0], [113.023201, 999.0], [113.047699, 15.0], [114.026604, 40.0], [115.0196, 19.0], [115.919296, 23.0], [116.038597, 27.0], [116.927299, 37.0], [117.035202, 181.0], [117.927101, 27.0], [124.006104, 80.0], [125.023201, 104.0], [142.923706, 14.0], [143.033798, 271.0], [144.036697, 19.0], [157.966797, 15.0], [158.0495, 13.0], [158.967697, 17.0], [159.045807, 81.0], [169.030304, 53.0], [172.065308, 16.0], [173.0616, 34.0], [181.086502, 29.0], [187.040604, 18.0], [188.060394, 45.0], [189.056503, 318.0], [190.059692, 16.0], [201.056198, 40.0], [202.074905, 18.0], [220.981506, 13.0], [221.002106, 20.0], [240.986694, 41.0], [243.067398, 53.0], [260.096985, 101.0], [260.995911, 36.0], [261.077087, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 32.0268 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:1783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345096", "EXTRACTSCAN": "23557", "SCANS": "23557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-3900000000-1ce4f00c7788aba96e5b"}, "peaks": [[50.0037, 26.0], [64.019402, 15.0], [65.998703, 118.0], [68.996002, 314.0], [79.957603, 37.0], [80.965401, 19.0], [83.050301, 38.0], [91.030403, 15.0], [93.009697, 54.0], [94.981102, 63.0], [95.0504, 13.0], [97.0298, 20.0], [99.045502, 23.0], [108.009499, 17.0], [109.0298, 12.0], [123.027802, 70.0], [123.045403, 19.0], [123.056801, 13.0], [123.081802, 43.0], [123.999298, 13.0], [127.040398, 86.0], [135.020401, 999.0], [166.897202, 10.0], [166.964294, 11.0], [166.972, 18.0], [166.994095, 48.0], [167.003098, 29.0], [167.0177, 104.0], [167.0354, 40.0], [167.046402, 43.0], [167.053299, 69.0], [167.061996, 39.0], [167.071793, 83.0], [167.108002, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 80.0261 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:1662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345097", "EXTRACTSCAN": "23558", "SCANS": "23558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-2940000000-10770086e48124472648"}, "peaks": [[53.870998, 31.0], [56.427601, 31.0], [58.0285, 204.0], [59.012501, 187.0], [67.054001, 118.0], [69.033096, 64.0], [71.048599, 47.0], [73.028099, 143.0], [83.048599, 60.0], [85.0644, 71.0], [97.064697, 68.0], [107.048798, 62.0], [109.028198, 128.0], [109.064301, 58.0], [110.383102, 39.0], [111.043701, 130.0], [111.080101, 103.0], [114.253998, 34.0], [123.0802, 274.0], [125.059601, 167.0], [137.059799, 68.0], [143.117905, 71.0], [145.096802, 59.0], [148.0392, 121.0], [149.024002, 82.0], [149.042694, 999.0], [149.059998, 46.0], [161.080307, 66.0], [167.070801, 92.0], [168.163605, 37.0], [183.065506, 187.0], [185.081299, 254.0], [187.108002, 511.0], [211.061096, 289.0], [220.074799, 37.0], [229.000107, 249.0], [229.071304, 878.0], [229.118698, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 128.0633 Da; putative annotation: N/A; putative formula: C10H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345098", "EXTRACTSCAN": "23559", "SCANS": "23559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8910100000-8128bb89b4735ae39c18"}, "peaks": [[57.0336, 256.0], [59.012901, 664.0], [69.033401, 266.0], [71.012901, 407.0], [72.992203, 857.0], [73.028503, 686.0], [75.007698, 793.0], [83.012497, 256.0], [83.049301, 217.0], [85.028503, 453.0], [87.007698, 608.0], [95.049202, 288.0], [97.028603, 365.0], [99.007797, 290.0], [99.044403, 314.0], [101.023598, 313.0], [109.0289, 205.0], [109.065102, 194.0], [111.008102, 202.0], [111.044296, 240.0], [113.0233, 269.0], [115.038696, 268.0], [116.927597, 256.0], [121.065102, 320.0], [123.044403, 363.0], [127.039497, 231.0], [129.017807, 195.0], [135.044495, 222.0], [135.080002, 203.0], [137.059998, 387.0], [141.054596, 209.0], [145.066193, 221.0], [149.059601, 291.0], [151.038498, 302.0], [151.076294, 240.0], [153.055206, 285.0], [155.033798, 235.0], [160.8405, 279.0], [161.097, 307.0], [162.837494, 230.0], [165.054703, 204.0], [175.076401, 277.0], [183.065704, 193.0], [187.074295, 206.0], [205.085999, 217.0], [207.067505, 192.0], [220.427795, 680.0], [220.453995, 320.0], [303.15271, 205.0], [485.166199, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(5-Methoxy-1H-indol-3-yl)propanoic acid (delta mass: 42.992 Da; putative annotation: N/A; putative formula: CHNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_6:scan:27506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345099", "EXTRACTSCAN": "23560", "SCANS": "23560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-0490000000-be7e7043f27a52a08c0b"}, "peaks": [[102.023102, 101.0], [145.893799, 225.0], [172.084702, 503.0], [203.954407, 534.0], [218.086105, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1164.3338 Da; putative annotation: N/A; putative formula: C42H77N2O23P5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1343.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200509_neg_1:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345100", "EXTRACTSCAN": "23561", "SCANS": "23561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2910000000-4ec3258ab1be70585dea"}, "peaks": [[75.183403, 50.0], [81.033096, 46.0], [83.012398, 160.0], [85.028, 104.0], [87.007401, 159.0], [89.022903, 169.0], [91.969398, 51.0], [94.456802, 41.0], [95.012398, 85.0], [97.028099, 342.0], [100.0439, 46.0], [101.022903, 914.0], [113.023003, 507.0], [115.038597, 92.0], [119.033897, 78.0], [125.023003, 184.0], [131.033707, 54.0], [132.202805, 41.0], [137.951202, 40.0], [143.033493, 494.0], [156.235397, 49.0], [161.044296, 999.0], [165.051697, 41.0], [179.054703, 170.0], [183.845001, 46.0], [203.054993, 148.0], [210.866104, 45.0], [221.066498, 371.0], [244.433899, 49.0], [317.088287, 58.0], [323.094513, 57.0], [364.502686, 51.0], [365.108398, 84.0], [383.11911, 159.0], [489.622192, 48.0], [512.419495, 47.0], [527.166626, 64.0], [545.178223, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 40.0 eV (delta mass: 196.1251 Da; putative annotation: N/A; putative formula: C15H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345101", "EXTRACTSCAN": "23562", "SCANS": "23562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dl-9414000000-98235fd067696c4264e2"}, "peaks": [[52.041401, 190.0], [59.013699, 999.0], [68.995903, 246.0], [70.577301, 216.0], [71.013702, 712.0], [73.3302, 184.0], [78.959, 267.0], [89.024399, 484.0], [91.462601, 276.0], [96.009102, 224.0], [137.980896, 242.0], [163.076508, 405.0], [166.724594, 258.0], [167.107803, 407.0], [170.926193, 280.0], [179.056305, 340.0], [203.909607, 258.0], [226.805206, 248.0], [269.469208, 266.0], [329.233795, 346.0], [341.108612, 756.0], [343.847687, 295.0], [383.075989, 331.0], [526.452515, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 171.0533 Da; putative annotation: N/A; putative formula: C7H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_30b_NEG:scan:1809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345102", "EXTRACTSCAN": "23563", "SCANS": "23563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2961000000-f52d77e2b0ad09bd586e"}, "peaks": [[57.033501, 14.0], [59.012798, 18.0], [78.9179, 26.0], [78.958, 19.0], [79.956398, 38.0], [80.915703, 25.0], [80.964302, 50.0], [86.023499, 13.0], [87.007698, 44.0], [96.959198, 23.0], [116.927498, 34.0], [118.0653, 55.0], [121.064903, 11.0], [162.055298, 999.0], [175.1129, 10.0], [189.018997, 18.0], [194.045395, 51.0], [201.127304, 29.0], [202.087204, 26.0], [206.045502, 15.0], [217.075394, 17.0], [217.098099, 269.0], [217.121399, 14.0], [227.082397, 27.0], [227.144302, 15.0], [245.086395, 12.0], [245.1194, 30.0], [245.154495, 47.0], [271.107697, 20.0], [271.135498, 13.0], [271.170898, 16.0], [289.118286, 202.0], [289.146606, 44.0], [332.818909, 11.0], [333.063812, 13.0], [333.100311, 75.0], [333.13559, 109.0], [333.173187, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 312.0123 Da; putative annotation: N/A; putative formula: C13H12O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E1:scan:62", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345103", "EXTRACTSCAN": "23564", "SCANS": "23564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-3900000000-1a045313b1721d77fd3b"}, "peaks": [[63.5121, 55.0], [70.116699, 67.0], [71.013298, 231.0], [75.008202, 167.0], [91.920502, 100.0], [96.959999, 238.0], [97.6744, 64.0], [101.024101, 71.0], [115.003899, 187.0], [129.019608, 157.0], [133.014206, 513.0], [154.9561, 77.0], [165.040207, 999.0], [177.040497, 130.0], [195.050903, 355.0], [228.285904, 70.0], [263.450714, 71.0], [331.246887, 73.0], [343.434998, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 49.8488 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SPC-GM_n:scan:409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345104", "EXTRACTSCAN": "23565", "SCANS": "23565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1920000000-a8733a42eec9a4d20187"}, "peaks": [[89.193901, 64.0], [96.968903, 130.0], [106.450798, 70.0], [147.044495, 152.0], [153.262894, 79.0], [164.038193, 291.0], [164.071106, 999.0], [176.371002, 78.0], [186.933594, 74.0], [202.484406, 84.0], [213.905807, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 65.9862 Da; putative annotation: N/A; putative formula: C2H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN24e:scan:1547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345105", "EXTRACTSCAN": "23566", "SCANS": "23566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-6920000000-73474edbc633cce160c5"}, "peaks": [[55.8475, 121.0], [56.6838, 123.0], [59.0121, 272.0], [59.624802, 123.0], [71.012299, 498.0], [78.957397, 891.0], [89.022598, 519.0], [89.454002, 142.0], [101.022697, 230.0], [131.044495, 209.0], [138.919601, 186.0], [139.470901, 168.0], [144.252106, 164.0], [146.968704, 201.0], [169.015793, 531.0], [170.011703, 229.0], [170.275101, 152.0], [179.054092, 159.0], [187.026306, 999.0], [197.010696, 493.0], [198.007507, 182.0], [215.021606, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 17.966 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098339_n:scan:123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345106", "EXTRACTSCAN": "23567", "SCANS": "23567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3936000000-178f4fde8f37facc45c2"}, "peaks": [[55.4277, 18.0], [59.0121, 73.0], [68.065002, 17.0], [71.012299, 141.0], [73.027802, 38.0], [75.007004, 41.0], [81.032997, 22.0], [85.027603, 26.0], [87.007004, 79.0], [88.652901, 18.0], [89.022697, 151.0], [99.007004, 36.0], [99.567802, 20.0], [101.023003, 127.0], [101.660202, 23.0], [105.017799, 39.0], [113.022903, 238.0], [114.238297, 20.0], [119.032898, 33.0], [125.0224, 32.0], [127.038696, 18.0], [130.982101, 152.0], [131.033707, 36.0], [131.983597, 82.0], [143.033401, 92.0], [143.0448, 241.0], [155.0336, 31.0], [158.977097, 165.0], [159.978699, 129.0], [161.044006, 150.0], [179.054901, 111.0], [184.090897, 19.0], [196.996094, 22.0], [197.044006, 23.0], [203.052994, 19.0], [214.020203, 23.0], [216.072098, 55.0], [216.968597, 75.0], [217.073593, 52.0], [221.066406, 120.0], [228.072006, 20.0], [229.873901, 21.0], [230.9384, 33.0], [233.076294, 81.0], [244.067902, 67.0], [244.961807, 38.0], [245.067505, 110.0], [254.983994, 25.0], [323.098785, 364.0], [359.075012, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 152.4581 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S097:scan:6830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345107", "EXTRACTSCAN": "23568", "SCANS": "23568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0900000000-b276a17fafc33e5569d7"}, "peaks": [[106.028397, 224.0], [134.024902, 999.0], [135.027603, 379.0], [149.048096, 992.0], [175.024307, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 161.0508 Da; putative annotation: N/A; putative formula: C8H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_GA9_01_8457:scan:274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345108", "EXTRACTSCAN": "23569", "SCANS": "23569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-0931300000-b3363b6e4319e1acb6a6"}, "peaks": [[89.021698, 134.0], [110.0215, 161.0], [113.022903, 106.0], [119.036102, 102.0], [131.037903, 335.0], [143.035095, 112.0], [149.073898, 137.0], [161.045395, 999.0], [179.059402, 473.0], [188.055801, 301.0], [189.043793, 101.0], [203.057999, 96.0], [205.047302, 200.0], [221.064896, 414.0], [249.076797, 66.0], [249.105804, 31.0], [294.102997, 185.0], [323.095306, 326.0], [336.103912, 129.0], [395.095306, 68.0], [427.291107, 110.0], [455.069702, 40.0], [455.262512, 135.0], [456.153687, 855.0], [457.177612, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 811.6896 Da; putative annotation: N/A; putative formula: C48H93NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "972.735000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SPC-WM_n:scan:6760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345109", "EXTRACTSCAN": "23570", "SCANS": "23570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-4902000000-77c962e6c05f5ad6e530"}, "peaks": [[79.082603, 148.0], [79.2407, 165.0], [85.028603, 255.0], [89.023399, 999.0], [97.028801, 227.0], [101.023499, 998.0], [102.018799, 169.0], [102.955803, 331.0], [108.2985, 174.0], [111.293602, 173.0], [113.023804, 625.0], [119.034103, 354.0], [136.445404, 170.0], [143.034195, 200.0], [161.880096, 167.0], [302.610291, 200.0], [305.025909, 354.0], [316.496185, 164.0], [367.358887, 298.0], [599.973328, 208.0], [648.630798, 232.0], [762.554382, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 698.4825 Da; putative annotation: N/A; putative formula: C46H67O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.539000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC27_MSMS_850_950:scan:3712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345110", "EXTRACTSCAN": "23571", "SCANS": "23571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mr-7901300010-1d111bcf7eb1e0bcb1ca"}, "peaks": [[68.995003, 427.0], [71.0131, 575.0], [72.044502, 18.0], [72.992401, 47.0], [78.958504, 166.0], [85.0289, 108.0], [87.008202, 22.0], [89.024002, 999.0], [90.0271, 15.0], [95.013397, 14.0], [101.0242, 573.0], [102.027901, 21.0], [112.985703, 703.0], [113.024498, 287.0], [113.989197, 16.0], [119.035004, 545.0], [120.038101, 13.0], [131.035004, 56.0], [135.937805, 13.0], [143.034897, 88.0], [149.046295, 47.0], [161.045502, 71.0], [168.043503, 60.0], [179.056198, 225.0], [262.680695, 13.0], [281.250305, 23.0], [282.25589, 13.0], [283.265594, 69.0], [323.331787, 156.0], [324.334595, 25.0], [327.23349, 58.0], [355.32431, 14.0], [369.338501, 94.0], [370.343201, 27.0], [394.3703, 16.0], [395.372711, 14.0], [410.363098, 95.0], [412.376404, 20.0], [424.38031, 724.0], [425.383514, 242.0], [426.383514, 14.0], [589.068298, 13.0], [650.608276, 25.0], [651.614319, 19.0], [668.620728, 86.0], [816.664429, 24.0], [830.672974, 239.0], [831.670715, 185.0], [832.682007, 19.0], [863.652588, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 170.0129 Da; putative annotation: N/A; putative formula: C7H7O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:2864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345111", "EXTRACTSCAN": "23572", "SCANS": "23572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9815230000-f62b98dcec32234df0fa"}, "peaks": [[50.591702, 182.0], [52.527199, 136.0], [54.9174, 132.0], [58.693901, 140.0], [59.0131, 221.0], [71.013397, 267.0], [81.316002, 150.0], [87.008499, 519.0], [89.0242, 457.0], [93.698402, 161.0], [100.031502, 145.0], [101.0242, 185.0], [104.550102, 150.0], [113.024101, 219.0], [119.034897, 237.0], [125.0242, 246.0], [137.024902, 215.0], [151.039993, 667.0], [179.056503, 211.0], [264.435303, 165.0], [270.353607, 138.0], [323.098114, 999.0], [359.0755, 260.0], [395.91629, 148.0], [410.251099, 160.0], [451.564911, 180.0], [479.834808, 168.0], [487.543701, 155.0], [511.12439, 867.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 57.0214 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2co_neg:scan:10812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345113", "EXTRACTSCAN": "23574", "SCANS": "23574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9360000010-94ca32b52c0d732c1e5e"}, "peaks": [[65.833298, 126.0], [66.859901, 115.0], [66.999199, 102.0], [78.958199, 167.0], [92.216202, 581.0], [92.222397, 315.0], [96.959198, 999.0], [97.821701, 128.0], [102.350998, 160.0], [111.298798, 141.0], [112.072701, 129.0], [152.9944, 265.0], [174.193604, 116.0], [187.687393, 172.0], [222.999603, 137.0], [241.009705, 487.0], [255.230896, 214.0], [269.246613, 206.0], [270.248413, 208.0], [297.277191, 285.0], [298.282501, 258.0], [298.515015, 116.0], [434.275909, 235.0], [595.320923, 189.0], [702.7052, 153.0], [852.555603, 169.0], [866.572815, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 146.0223 Da; putative annotation: N/A; putative formula: C6H10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A45M_Neg_MS2_rep3:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345114", "EXTRACTSCAN": "23575", "SCANS": "23575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7925000000-94ad85f47023adaed560"}, "peaks": [[69.034103, 25.0], [71.013298, 325.0], [72.9925, 111.0], [73.0289, 140.0], [75.008202, 163.0], [78.958504, 47.0], [83.0131, 72.0], [85.028801, 427.0], [87.008003, 265.0], [89.023697, 139.0], [95.0131, 72.0], [97.028603, 53.0], [99.007896, 85.0], [99.044197, 44.0], [101.023499, 262.0], [102.947899, 44.0], [103.0028, 53.0], [111.007896, 25.0], [112.039497, 28.0], [113.023598, 659.0], [115.002899, 29.0], [115.0392, 29.0], [117.018501, 65.0], [124.039703, 26.0], [125.023598, 32.0], [127.039398, 44.0], [129.018494, 94.0], [131.034195, 80.0], [143.034302, 53.0], [145.050003, 28.0], [146.937897, 46.0], [157.013596, 30.0], [161.044907, 50.0], [163.060593, 87.0], [175.023895, 78.0], [190.086395, 31.0], [193.034302, 111.0], [193.070694, 275.0], [233.091797, 26.0], [235.044403, 38.0], [251.102295, 55.0], [261.059814, 233.0], [277.081787, 29.0], [279.070496, 84.0], [293.085999, 74.0], [295.092102, 61.0], [321.080811, 39.0], [339.032806, 27.0], [339.091797, 999.0], [339.128113, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 148.055 Da; putative annotation: N/A; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345115", "EXTRACTSCAN": "23576", "SCANS": "23576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gya-1901000000-7344c36a83c0813d2e55"}, "peaks": [[71.0177, 84.0], [89.026497, 849.0], [101.025497, 999.0], [103.057602, 203.0], [113.0252, 531.0], [135.042892, 465.0], [147.046005, 970.0], [161.047699, 761.0], [165.058899, 642.0], [327.112213, 994.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 145.085 Da; putative annotation: N/A; putative formula: C5H11N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T2-3-E250_IR002__278:scan:4884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345116", "EXTRACTSCAN": "23577", "SCANS": "23577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5912000000-0537c2b9c32e73d77e34"}, "peaks": [[53.124901, 101.0], [53.196098, 91.0], [54.294899, 95.0], [55.555099, 106.0], [58.814899, 121.0], [59.012001, 223.0], [71.012299, 284.0], [73.027901, 219.0], [89.022903, 236.0], [101.022797, 549.0], [102.054604, 999.0], [116.927101, 165.0], [121.7332, 103.0], [144.076706, 299.0], [183.743805, 126.0], [212.427597, 132.0], [239.514099, 134.0], [253.268295, 137.0], [301.271912, 124.0], [333.444305, 122.0], [353.358612, 143.0], [375.489502, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 124.0375 Da; putative annotation: N/A; putative formula: C4H4N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345117", "EXTRACTSCAN": "23578", "SCANS": "23578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2690000000-f1e740967bc2dd75b2ba"}, "peaks": [[78.958603, 122.0], [83.013199, 23.0], [85.029198, 57.0], [87.008499, 48.0], [89.024002, 12.0], [99.008598, 52.0], [101.024399, 177.0], [113.024498, 128.0], [131.035004, 175.0], [159.030396, 49.0], [161.0457, 296.0], [170.022507, 173.0], [217.083206, 53.0], [221.066803, 999.0], [239.065399, 30.0], [267.072205, 28.0], [285.086304, 217.0], [285.118195, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 59.9413 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345118", "EXTRACTSCAN": "23579", "SCANS": "23579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-2900000000-08b732185c0736cc3d74"}, "peaks": [[57.034901, 99.0], [58.7995, 18.0], [58.996399, 73.0], [59.014301, 109.0], [71.014297, 82.0], [73.012199, 43.0], [74.991402, 79.0], [78.959702, 46.0], [85.0298, 419.0], [87.0093, 88.0], [89.024803, 109.0], [92.928497, 18.0], [99.009201, 187.0], [111.009201, 39.0], [111.676003, 18.0], [112.9235, 23.0], [112.988503, 229.0], [121.033699, 47.0], [125.873596, 84.0], [126.874496, 149.0], [127.870903, 306.0], [128.871506, 304.0], [129.019608, 127.0], [129.867996, 62.0], [131.035995, 34.0], [133.014694, 22.0], [133.051605, 23.0], [136.992493, 47.0], [142.985001, 44.0], [142.999298, 999.0], [149.046295, 707.0], [149.0616, 20.0], [151.0504, 31.0], [159.031601, 24.0], [162.839905, 158.0], [163.839401, 180.0], [164.848297, 81.0], [165.8452, 33.0], [170.894394, 87.0], [172.891403, 74.0], [172.926407, 22.0], [173.009903, 221.0], [173.844193, 91.0], [190.857498, 93.0], [208.902893, 19.0], [208.959396, 38.0], [208.9823, 90.0], [209.029007, 22.0], [209.049393, 11.0], [209.067902, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 94.0422 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S76_neg_1:scan:760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345119", "EXTRACTSCAN": "23580", "SCANS": "23580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9540000000-e6a555167489db4dd642"}, "peaks": [[57.029999, 177.0], [57.033501, 384.0], [59.012798, 652.0], [66.098701, 180.0], [69.216003, 161.0], [71.012802, 435.0], [73.028297, 524.0], [75.007896, 220.0], [79.956802, 186.0], [80.678497, 248.0], [80.964302, 201.0], [83.049301, 428.0], [84.242401, 180.0], [85.028397, 642.0], [87.007896, 281.0], [87.043999, 365.0], [95.048698, 233.0], [97.028198, 284.0], [97.064301, 193.0], [99.044098, 497.0], [100.776398, 229.0], [101.023102, 176.0], [108.044998, 237.0], [111.044601, 287.0], [113.059998, 186.0], [123.044296, 303.0], [125.059601, 400.0], [135.044403, 229.0], [137.059799, 360.0], [138.056107, 186.0], [149.060501, 277.0], [151.076706, 209.0], [153.091095, 251.0], [155.070801, 268.0], [160.916595, 190.0], [200.655502, 199.0], [220.261002, 369.0], [220.285995, 314.0], [243.082306, 264.0], [243.113403, 291.0], [269.089691, 176.0], [287.069489, 363.0], [287.109589, 999.0], [287.150085, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 120.0217 Da; putative annotation: 2,4-Dihydroxybenzaldehyde; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:4753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345120", "EXTRACTSCAN": "23581", "SCANS": "23581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-26fcd2e6641cecca64dd"}, "peaks": [[71.012299, 269.0], [71.012802, 484.0], [71.013397, 662.0], [71.014, 550.0], [71.014503, 325.0], [72.991898, 339.0], [72.9925, 516.0], [72.993103, 492.0], [72.993698, 306.0], [75.007401, 425.0], [75.008003, 679.0], [75.008698, 717.0], [75.0093, 475.0], [75.009903, 237.0], [85.027603, 315.0], [85.028397, 626.0], [85.029099, 947.0], [85.0298, 906.0], [85.030602, 570.0], [85.031303, 259.0], [87.008202, 257.0], [87.009003, 284.0], [93.033798, 372.0], [93.034698, 442.0], [93.0355, 316.0], [93.0448, 392.0], [93.045601, 518.0], [93.046501, 410.0], [93.047302, 237.0], [113.021698, 296.0], [113.022797, 596.0], [113.023903, 910.0], [113.025101, 885.0], [113.026199, 557.0], [113.027397, 254.0], [135.026505, 357.0], [135.028, 686.0], [135.029495, 999.0], [135.031006, 889.0], [135.032501, 541.0], [137.021393, 307.0], [137.022903, 535.0], [137.024399, 669.0], [137.026001, 491.0], [137.027496, 279.0], [137.035095, 323.0], [137.036606, 289.0], [193.033997, 325.0], [193.036499, 379.0], [193.039001, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 178.0998 Da; putative annotation: 5-(4-Hydroxypentyl)benzene-1,3-diol; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345121", "EXTRACTSCAN": "23582", "SCANS": "23582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9813000000-36bd9b503b7439560a2e"}, "peaks": [[57.033501, 444.0], [59.012901, 654.0], [69.0336, 244.0], [71.012604, 501.0], [72.992104, 368.0], [73.028603, 556.0], [75.0075, 231.0], [79.956398, 375.0], [80.964302, 732.0], [83.049202, 304.0], [85.028603, 738.0], [87.007698, 753.0], [87.044197, 275.0], [89.0233, 310.0], [95.049301, 237.0], [97.028397, 369.0], [99.044197, 614.0], [101.023499, 284.0], [107.0495, 259.0], [109.028801, 245.0], [109.064796, 350.0], [111.044098, 456.0], [113.023697, 405.0], [115.0392, 233.0], [121.064796, 234.0], [123.044296, 651.0], [125.0233, 240.0], [125.059799, 385.0], [127.039101, 366.0], [135.080704, 293.0], [137.059906, 434.0], [139.039093, 230.0], [139.075806, 350.0], [141.054901, 341.0], [151.075699, 488.0], [153.090805, 268.0], [165.091202, 310.0], [177.091904, 268.0], [179.070999, 244.0], [195.1017, 257.0], [203.108002, 251.0], [233.118103, 276.0], [244.975906, 272.0], [245.119003, 256.0], [307.121399, 247.0], [325.128815, 613.0], [325.166809, 245.0], [371.0849, 556.0], [371.127411, 999.0], [371.171204, 419.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 238.1207 Da; putative annotation: 5-((1E,3E)-Hepta-1,3-dien-1-yl)-1,2,3-trihydroxycyclopentanecarboxylic acid; putative formula: C13H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345122", "EXTRACTSCAN": "23583", "SCANS": "23583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9440100000-8fa1908926aed743059e"}, "peaks": [[55.2799, 178.0], [57.033298, 278.0], [59.012699, 356.0], [59.849602, 163.0], [60.1068, 150.0], [70.412804, 161.0], [71.012703, 323.0], [72.991997, 696.0], [73.028297, 511.0], [75.0075, 240.0], [77.943703, 171.0], [85.028503, 258.0], [87.007698, 481.0], [97.028297, 258.0], [99.007698, 247.0], [101.022598, 191.0], [107.049004, 209.0], [107.206497, 166.0], [113.059898, 256.0], [121.064102, 210.0], [123.044296, 211.0], [137.060196, 253.0], [163.8078, 183.0], [169.769897, 168.0], [179.070602, 193.0], [184.662094, 232.0], [219.555099, 999.0], [219.580704, 427.0], [237.1138, 281.0], [259.725586, 192.0], [270.835693, 209.0], [303.162598, 212.0], [379.140808, 196.0], [414.491302, 175.0], [415.159912, 640.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 286.1772 Da; putative annotation: N/A; putative formula: C12H18N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345123", "EXTRACTSCAN": "23584", "SCANS": "23584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-1930000000-99cb4d60895f2e0f852f"}, "peaks": [[59.012501, 46.0], [67.769302, 21.0], [71.012497, 125.0], [81.033302, 27.0], [85.028099, 51.0], [87.0075, 41.0], [89.023003, 91.0], [97.028099, 49.0], [99.0439, 77.0], [101.023102, 122.0], [109.028099, 16.0], [113.023102, 136.0], [115.038902, 17.0], [125.023102, 601.0], [131.033707, 50.0], [143.033798, 770.0], [149.044296, 55.0], [161.044495, 366.0], [171.138, 916.0], [179.055206, 139.0], [203.055298, 64.0], [245.066498, 51.0], [275.077209, 19.0], [293.087799, 999.0], [311.098297, 294.0], [421.003601, 24.0], [465.234192, 101.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 26.0988 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P4_NEG:scan:1045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345124", "EXTRACTSCAN": "23585", "SCANS": "23585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9870000000-313cb7e7f3c5f0f182af"}, "peaks": [[55.0177, 59.0], [56.1772, 42.0], [57.033501, 43.0], [69.033401, 57.0], [70.509598, 74.0], [70.512703, 38.0], [71.012703, 43.0], [72.007797, 42.0], [72.9916, 48.0], [83.049301, 48.0], [85.028, 253.0], [88.039101, 999.0], [95.012604, 81.0], [113.023003, 523.0], [115.086197, 115.0], [119.185799, 35.0], [130.085999, 87.0], [139.002502, 127.0], [139.111603, 57.0], [156.996597, 39.0], [157.000504, 44.0], [157.012802, 305.0], [157.085999, 54.0], [157.133102, 200.0], [157.660202, 39.0], [183.029297, 40.0], [201.039398, 529.0], [201.073898, 61.0], [201.124405, 846.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 160.0891 Da; putative annotation: N/A; putative formula: C11H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345125", "EXTRACTSCAN": "23586", "SCANS": "23586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9814000000-00efb0a955c0003bd204"}, "peaks": [[57.0336, 213.0], [59.012901, 565.0], [69.0336, 227.0], [71.012901, 372.0], [72.992302, 548.0], [73.028503, 437.0], [75.007797, 418.0], [81.033501, 128.0], [83.012901, 136.0], [83.0495, 137.0], [85.028503, 252.0], [87.008003, 514.0], [97.028702, 288.0], [99.007698, 256.0], [99.043999, 220.0], [101.023804, 212.0], [109.028503, 144.0], [111.044601, 195.0], [113.023598, 439.0], [113.059898, 129.0], [115.039398, 132.0], [123.044403, 156.0], [124.0392, 145.0], [125.023598, 271.0], [127.0392, 148.0], [129.054993, 146.0], [135.044403, 153.0], [135.080597, 168.0], [137.060104, 138.0], [138.054901, 205.0], [139.0401, 138.0], [142.026596, 150.0], [149.059692, 132.0], [151.0755, 148.0], [157.050201, 205.0], [166.050598, 138.0], [177.091202, 205.0], [179.070801, 155.0], [189.091995, 121.0], [191.108398, 134.0], [203.107605, 131.0], [219.104294, 120.0], [220.012405, 422.0], [291.125397, 137.0], [303.138885, 130.0], [335.114899, 167.0], [351.146515, 172.0], [353.126495, 282.0], [397.111786, 839.0], [397.161285, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 336.1423 Da; putative annotation: N/A; putative formula: C17H25N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep2:scan:389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345126", "EXTRACTSCAN": "23587", "SCANS": "23587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmi-8934100000-408d5b690f8f8ae5f1de"}, "peaks": [[55.3787, 122.0], [59.012798, 266.0], [62.921398, 130.0], [71.012802, 421.0], [78.958, 231.0], [80.964401, 153.0], [82.091003, 139.0], [89.023399, 261.0], [96.563698, 112.0], [96.959099, 158.0], [101.023598, 291.0], [102.533798, 123.0], [112.784798, 129.0], [113.023697, 237.0], [124.781502, 121.0], [136.261002, 124.0], [147.268204, 150.0], [159.628296, 142.0], [159.860199, 121.0], [161.044998, 230.0], [162.839294, 200.0], [189.263199, 119.0], [195.378296, 124.0], [197.910797, 126.0], [217.674301, 831.0], [303.36499, 999.0], [308.911102, 142.0], [436.409607, 130.0], [476.467987, 153.0], [515.15271, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 68.0264 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345127", "EXTRACTSCAN": "23588", "SCANS": "23588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5960000000-0b8f9c5a7da8ab97c529"}, "peaks": [[55.9627, 81.0], [56.9991, 89.0], [59.012901, 280.0], [61.361801, 89.0], [62.149601, 89.0], [71.012901, 331.0], [72.992203, 395.0], [74.023804, 122.0], [76.472504, 78.0], [84.884399, 80.0], [85.028702, 196.0], [87.007896, 214.0], [88.039398, 375.0], [89.023399, 221.0], [97.027901, 90.0], [97.0653, 142.0], [99.044502, 102.0], [101.0233, 111.0], [101.521004, 78.0], [111.044098, 119.0], [113.023399, 938.0], [115.039299, 266.0], [125.023804, 259.0], [125.059998, 80.0], [128.0345, 182.0], [129.018295, 97.0], [133.013397, 124.0], [139.039597, 87.0], [141.055206, 415.0], [143.034393, 169.0], [153.055298, 351.0], [157.013901, 225.0], [157.050293, 144.0], [159.029007, 172.0], [159.063995, 93.0], [161.044998, 202.0], [167.034195, 128.0], [181.050903, 94.0], [185.045303, 254.0], [199.060501, 412.0], [200.971405, 127.0], [203.067505, 173.0], [203.130295, 102.0], [217.083298, 235.0], [221.124695, 180.0], [229.034805, 648.0], [229.072693, 307.0], [247.046707, 791.0], [247.082596, 999.0], [247.110199, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 129.0723 Da; putative annotation: N/A; putative formula: C5H11N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S2-0803-NEG:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345128", "EXTRACTSCAN": "23589", "SCANS": "23589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0910000000-d9e927e355588759c39c"}, "peaks": [[42.000401, 43.0], [58.034401, 20.0], [74.031799, 29.0], [82.035103, 30.0], [84.049202, 45.0], [101.076698, 45.0], [109.045303, 187.0], [123.094704, 10.0], [125.074699, 53.0], [127.057503, 508.0], [127.6399, 26.0], [127.8414, 10.0], [128.041, 859.0], [129.868195, 10.0], [130.058197, 42.0], [133.086594, 21.0], [135.062302, 26.0], [141.073303, 30.0], [145.068893, 999.0], [151.093994, 19.0], [153.077698, 15.0], [155.092102, 11.0], [168.122406, 16.0], [169.114304, 12.0], [176.095306, 28.0], [194.103104, 258.0], [212.114594, 72.0], [238.095795, 286.0], [256.110199, 181.0], [274.11731, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 292.1315 Da; putative annotation: N/A; putative formula: C9H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345129", "EXTRACTSCAN": "23590", "SCANS": "23590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9750100000-1fd20170e6eddee0132e"}, "peaks": [[57.033401, 220.0], [59.012699, 705.0], [71.012497, 452.0], [72.991997, 967.0], [73.028503, 989.0], [75.007401, 357.0], [83.012901, 247.0], [83.049004, 267.0], [85.028297, 479.0], [87.007599, 612.0], [87.0438, 224.0], [95.049004, 297.0], [97.028198, 443.0], [99.007301, 267.0], [99.043701, 323.0], [101.023102, 353.0], [111.007202, 243.0], [111.043701, 426.0], [113.023102, 319.0], [115.038902, 258.0], [123.044296, 344.0], [125.023399, 341.0], [129.0177, 215.0], [137.059601, 390.0], [139.038605, 250.0], [149.060196, 297.0], [151.076004, 279.0], [153.054092, 245.0], [161.060394, 222.0], [161.097397, 237.0], [163.075699, 285.0], [165.054092, 367.0], [175.111893, 271.0], [177.091293, 225.0], [189.091095, 279.0], [203.107895, 216.0], [205.085098, 237.0], [215.107101, 301.0], [218.657303, 999.0], [218.684204, 694.0], [219.101807, 366.0], [231.102203, 212.0], [237.075394, 262.0], [245.118103, 310.0], [261.112793, 214.0], [265.109802, 243.0], [291.122894, 239.0], [317.139404, 394.0], [455.147888, 710.0], [455.196991, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 232.1104 Da; putative annotation: N/A; putative formula: C7H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345130", "EXTRACTSCAN": "23591", "SCANS": "23591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9721100000-bbcb683df1ab8a4e0e5e"}, "peaks": [[57.033699, 366.0], [59.012901, 863.0], [69.0336, 317.0], [71.012604, 366.0], [72.992203, 874.0], [73.028603, 999.0], [75.007896, 894.0], [85.028702, 613.0], [87.007698, 482.0], [87.044403, 488.0], [90.951103, 275.0], [95.049599, 337.0], [97.028999, 415.0], [99.008202, 352.0], [99.0439, 492.0], [101.023201, 419.0], [103.0028, 381.0], [107.049301, 428.0], [109.065804, 254.0], [111.007896, 373.0], [111.044098, 335.0], [112.985397, 230.0], [113.023499, 362.0], [113.059898, 302.0], [121.065399, 350.0], [123.044601, 359.0], [123.081299, 272.0], [135.044601, 292.0], [137.059601, 440.0], [139.038696, 340.0], [139.075897, 288.0], [151.039795, 247.0], [151.075104, 257.0], [153.055801, 344.0], [163.077393, 230.0], [177.091599, 368.0], [199.113098, 284.0], [203.1073, 231.0], [207.103302, 234.0], [215.072601, 276.0], [219.791199, 936.0], [219.817902, 504.0], [231.103302, 262.0], [257.119293, 261.0], [303.131012, 265.0], [303.1698, 225.0], [305.140106, 234.0], [347.150787, 251.0], [451.197113, 231.0], [469.207214, 958.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 284.1061 Da; putative annotation: N/A; putative formula: C18H12N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345131", "EXTRACTSCAN": "23592", "SCANS": "23592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9722100000-02e9b8fdf31e338a14a9"}, "peaks": [[57.0336, 632.0], [59.012798, 739.0], [71.013199, 586.0], [72.992203, 999.0], [73.028603, 956.0], [75.007797, 409.0], [81.033699, 293.0], [83.012802, 342.0], [83.0494, 421.0], [85.028603, 624.0], [87.007797, 565.0], [93.033501, 293.0], [97.028503, 445.0], [99.007599, 297.0], [99.044098, 278.0], [101.023399, 457.0], [107.049202, 343.0], [111.008003, 337.0], [111.0448, 376.0], [113.023399, 336.0], [113.059898, 265.0], [116.927902, 452.0], [123.044403, 631.0], [125.0242, 287.0], [125.060997, 267.0], [135.081406, 259.0], [137.059799, 297.0], [147.0448, 277.0], [149.060501, 311.0], [159.080994, 304.0], [163.076096, 293.0], [175.075806, 330.0], [179.070404, 283.0], [185.096405, 258.0], [223.074203, 263.0], [225.924393, 374.0], [239.1082, 302.0], [243.102005, 283.0], [281.121887, 362.0], [283.100403, 287.0], [325.145508, 290.0], [343.119995, 324.0], [343.162415, 364.0], [357.171692, 303.0], [369.138794, 290.0], [387.153595, 483.0], [401.166412, 323.0], [419.184204, 294.0], [431.137909, 304.0], [445.154694, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 248.0682 Da; putative annotation: N/A; putative formula: C13H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:7477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345132", "EXTRACTSCAN": "23593", "SCANS": "23593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07y3-7960000000-b95acd058e062f6a8e62"}, "peaks": [[56.209301, 155.0], [58.021099, 157.0], [59.012901, 613.0], [71.012901, 198.0], [89.023598, 605.0], [113.023598, 524.0], [128.034103, 275.0], [138.588501, 170.0], [149.043198, 189.0], [175.039795, 267.0], [193.050507, 682.0], [235.060699, 222.0], [265.072205, 999.0], [271.097595, 214.0], [334.27121, 188.0], [439.129211, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol///ribitol///D-ribitol CollisionEnergy:102040 (delta mass: 146.0487 Da; putative annotation: N/A; putative formula: C8H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345133", "EXTRACTSCAN": "23594", "SCANS": "23594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4490000000-7609298dadfb4f7b6fd8"}, "peaks": [[59.012699, 223.0], [60.000801, 60.0], [71.012604, 147.0], [72.992104, 72.0], [74.023598, 79.0], [75.750603, 65.0], [85.028397, 90.0], [87.007401, 137.0], [89.023598, 752.0], [101.023201, 165.0], [115.002602, 89.0], [119.034302, 74.0], [120.672699, 73.0], [121.075897, 112.0], [124.039398, 205.0], [128.034302, 69.0], [136.190796, 62.0], [161.044998, 89.0], [163.060104, 235.0], [163.074203, 70.0], [181.097397, 118.0], [183.076599, 136.0], [193.175293, 71.0], [200.138199, 70.0], [209.063797, 72.0], [222.052902, 96.0], [222.076706, 101.0], [235.111603, 87.0], [251.113998, 999.0], [253.1203, 284.0], [253.154694, 191.0], [297.064911, 116.0], [297.107697, 738.0], [297.143188, 129.0], [297.241913, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 70.0054 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200517_neg_2:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345134", "EXTRACTSCAN": "23595", "SCANS": "23595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-3920000000-75ff6ce351bab74fb2d1"}, "peaks": [[80.963699, 40.0], [81.033096, 152.0], [83.012299, 278.0], [83.048698, 90.0], [85.028, 412.0], [87.007202, 203.0], [89.023102, 44.0], [93.033203, 59.0], [95.012398, 90.0], [95.048698, 40.0], [96.958702, 36.0], [97.028, 282.0], [99.007301, 164.0], [99.043602, 154.0], [101.022903, 780.0], [107.0485, 34.0], [108.020302, 29.0], [109.028, 430.0], [111.007301, 575.0], [111.043503, 136.0], [113.022903, 310.0], [115.038597, 64.0], [121.027901, 57.0], [123.0438, 239.0], [125.022797, 170.0], [127.038597, 317.0], [129.017899, 999.0], [136.938507, 96.0], [137.0233, 56.0], [139.038498, 102.0], [141.017807, 111.0], [141.054199, 68.0], [143.033707, 83.0], [151.038895, 224.0], [153.018097, 102.0], [155.0336, 43.0], [161.044601, 132.0], [169.049393, 243.0], [171.028595, 282.0], [183.029007, 73.0], [199.108704, 32.0], [203.055405, 46.0], [213.040207, 69.0], [216.896103, 225.0], [219.108093, 48.0], [231.050095, 141.0], [234.906799, 130.0], [262.868896, 98.0], [263.077515, 612.0], [263.107605, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 55.9898 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_c_1_TP3_2:scan:704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345135", "EXTRACTSCAN": "23596", "SCANS": "23596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-5920000000-73a6927bb416ae450cd2"}, "peaks": [[56.7579, 181.0], [62.181, 209.0], [68.996002, 344.0], [71.013901, 433.0], [72.479202, 191.0], [72.993202, 378.0], [75.009102, 231.0], [75.281998, 170.0], [75.791496, 199.0], [82.806999, 179.0], [87.009003, 215.0], [99.009598, 303.0], [112.985199, 999.0], [115.003799, 691.0], [116.995796, 754.0], [120.990601, 465.0], [140.998795, 200.0], [144.991104, 257.0], [154.508698, 199.0], [154.973602, 331.0], [161.942398, 220.0], [164.997299, 761.0], [185.003006, 293.0], [204.989197, 770.0], [205.009506, 423.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 448.1742 Da; putative annotation: N/A; putative formula: C24H32O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345136", "EXTRACTSCAN": "23597", "SCANS": "23597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-5900000000-12626e531dae6c116b3e"}, "peaks": [[59.012699, 482.0], [62.493198, 184.0], [65.506203, 178.0], [71.013, 249.0], [72.991997, 811.0], [73.028397, 883.0], [75.007698, 474.0], [81.033203, 269.0], [83.012802, 226.0], [83.049004, 196.0], [85.028397, 298.0], [87.0075, 498.0], [97.028603, 464.0], [99.007698, 248.0], [101.023499, 335.0], [107.049301, 262.0], [109.028297, 299.0], [111.044197, 314.0], [113.023399, 343.0], [115.919701, 661.0], [116.927299, 920.0], [123.044098, 367.0], [125.023499, 273.0], [125.059601, 200.0], [127.038101, 162.0], [129.018906, 189.0], [135.043701, 199.0], [135.818298, 201.0], [139.039093, 546.0], [139.0755, 239.0], [143.033997, 234.0], [149.023499, 216.0], [149.059799, 239.0], [151.039001, 309.0], [151.075897, 199.0], [153.054504, 240.0], [155.222198, 189.0], [160.840698, 416.0], [161.060501, 294.0], [162.838303, 253.0], [165.054993, 364.0], [175.037796, 206.0], [175.0755, 219.0], [190.274902, 181.0], [219.951096, 999.0], [303.131714, 190.0], [303.166687, 189.0], [533.206787, 235.0], [609.233521, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 34.9899 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345137", "EXTRACTSCAN": "23598", "SCANS": "23598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0201-3920000000-d26bdcd99078fd9692ad"}, "peaks": [[59.012299, 446.0], [71.012299, 368.0], [73.028, 166.0], [78.957497, 637.0], [89.022797, 539.0], [96.0075, 448.0], [96.958504, 178.0], [96.967903, 790.0], [101.022598, 420.0], [112.038597, 226.0], [113.022697, 767.0], [113.033997, 112.0], [115.0019, 93.0], [119.0327, 277.0], [122.973396, 194.0], [124.005699, 999.0], [124.989799, 158.0], [127.0495, 96.0], [128.033401, 654.0], [131.044495, 137.0], [142.049393, 151.0], [143.033295, 187.0], [145.059998, 94.0], [146.044006, 722.0], [149.043304, 119.0], [152.000198, 99.0], [152.993896, 665.0], [154.999603, 372.0], [155.044403, 860.0], [161.043701, 812.0], [165.064301, 90.0], [171.004395, 277.0], [179.043396, 325.0], [179.055099, 351.0], [185.020294, 303.0], [210.998993, 181.0], [214.046799, 285.0], [221.064499, 429.0], [226.033401, 189.0], [229.008698, 205.0], [238.081299, 297.0], [256.056213, 173.0], [256.092896, 201.0], [263.074402, 96.0], [278.085205, 281.0], [289.083405, 99.0], [299.085205, 339.0], [341.107788, 324.0], [358.125305, 132.0], [376.091614, 592.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Glu (delta mass: 42.0125 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crt-10012018-1:scan:404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345138", "EXTRACTSCAN": "23599", "SCANS": "23599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gba-8940000000-9638d2d33dc343162841"}, "peaks": [[58.0676, 500.0], [59.0116, 500.0], [65.510101, 500.0], [70.036102, 500.0], [71.011803, 500.0], [73.035301, 500.0], [73.792503, 500.0], [74.018204, 500.0], [74.982002, 500.0], [78.0355, 500.0], [78.959801, 500.0], [82.033699, 500.0], [84.011902, 500.0], [84.939598, 500.0], [85.065903, 500.0], [86.0662, 500.0], [87.0578, 500.0], [94.022697, 500.0], [96.0457, 500.0], [97.077797, 500.0], [98.032898, 500.0], [99.013702, 500.0], [100.168999, 500.0], [102.055496, 999.0], [112.040298, 500.0], [114.056099, 500.0], [115.088203, 999.0], [116.035103, 999.0], [118.054199, 500.0], [118.281303, 500.0], [123.061996, 500.0], [128.038101, 999.0], [146.046707, 999.0], [168.024307, 500.0], [169.550201, 500.0], [170.050598, 500.0], [173.281799, 500.0], [183.081696, 500.0], [184.030304, 500.0], [185.052505, 500.0], [198.425003, 500.0], [200.059006, 500.0], [201.094604, 999.0], [208.830902, 500.0], [210.0383, 500.0], [217.104004, 500.0], [227.073303, 500.0], [227.848297, 500.0], [228.067795, 500.0], [245.075195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 207.0069 Da; putative annotation: N/A; putative formula: C4HN9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep3:scan:688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345139", "EXTRACTSCAN": "23600", "SCANS": "23600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-8922400000-e88ec3bb693374a2c8e4"}, "peaks": [[51.622002, 160.0], [57.033501, 194.0], [58.233799, 156.0], [59.012699, 695.0], [60.092701, 160.0], [61.544998, 174.0], [71.012703, 326.0], [72.991997, 692.0], [73.028503, 282.0], [73.945801, 175.0], [80.964203, 231.0], [85.028503, 343.0], [87.007698, 247.0], [96.959, 442.0], [99.008301, 217.0], [99.044098, 174.0], [100.039299, 999.0], [101.023399, 240.0], [104.249603, 171.0], [105.346298, 161.0], [109.028702, 214.0], [111.044098, 165.0], [112.039398, 591.0], [113.023499, 332.0], [116.927597, 187.0], [135.080795, 281.0], [139.039001, 164.0], [161.096603, 237.0], [167.070694, 166.0], [173.096497, 160.0], [175.075806, 168.0], [189.128296, 200.0], [190.086197, 164.0], [191.106995, 156.0], [202.071899, 330.0], [205.123703, 194.0], [210.044601, 492.0], [215.107101, 202.0], [277.107513, 213.0], [303.498291, 180.0], [303.514587, 157.0], [380.156097, 783.0], [383.100403, 214.0], [398.733002, 155.0], [409.076904, 212.0], [426.107391, 328.0], [426.146301, 160.0], [427.088287, 912.0], [427.125, 721.0], [427.158691, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 468.2272 Da; putative annotation: N/A; putative formula: C27H28N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345140", "EXTRACTSCAN": "23601", "SCANS": "23601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-3900000000-74b5307cde24c7dd0ec3"}, "peaks": [[71.012199, 165.0], [71.012802, 300.0], [71.013397, 418.0], [71.013901, 355.0], [71.014503, 214.0], [72.991898, 156.0], [72.9925, 237.0], [72.993103, 229.0], [72.993698, 145.0], [85.027603, 180.0], [85.028297, 355.0], [85.029099, 535.0], [85.0298, 508.0], [85.030502, 320.0], [85.031303, 146.0], [95.013702, 159.0], [95.014603, 129.0], [99.008797, 129.0], [113.0215, 322.0], [113.022697, 652.0], [113.023804, 999.0], [113.025002, 977.0], [113.0261, 624.0], [113.027199, 295.0], [127.049004, 147.0], [127.0504, 234.0], [127.051697, 249.0], [127.053101, 167.0], [133.064499, 172.0], [133.065994, 205.0], [133.067505, 149.0], [145.058502, 357.0], [145.060196, 608.0], [145.061798, 778.0], [145.063507, 596.0], [145.065094, 346.0], [175.021698, 188.0], [175.023895, 281.0], [175.026093, 262.0], [175.028305, 164.0], [193.028305, 141.0], [193.030807, 336.0], [193.033401, 548.0], [193.035904, 618.0], [193.038406, 429.0], [193.041, 228.0], [263.097412, 160.0], [263.101501, 249.0], [263.105499, 251.0], [263.109589, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 182.0576 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A12:scan:648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345141", "EXTRACTSCAN": "23602", "SCANS": "23602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9610200000-82162998f393afd43e32"}, "peaks": [[53.8699, 159.0], [59.0131, 594.0], [69.177299, 163.0], [71.013199, 407.0], [72.127998, 163.0], [89.024101, 999.0], [101.024399, 226.0], [116.747299, 196.0], [125.024399, 648.0], [131.0345, 193.0], [182.413803, 198.0], [199.060196, 261.0], [293.088013, 334.0], [400.380096, 196.0], [421.526001, 200.0], [486.605011, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6aS)-1,2,10-Trimethoxy-6-methyl-6-oxido-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-6-ium-9-ol (delta mass: 3.3497 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S036:scan:21853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345142", "EXTRACTSCAN": "23603", "SCANS": "23603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-06427250ef8f80718858"}, "peaks": [[106.982002, 19.0], [144.110397, 13.0], [165.092194, 19.0], [175.029602, 47.0], [188.0867, 15.0], [193.0466, 21.0], [199.186203, 11.0], [204.034607, 21.0], [226.141006, 17.0], [254.047897, 18.0], [255.058304, 18.0], [307.219513, 13.0], [308.181091, 13.0], [311.213104, 20.0], [325.206787, 20.0], [329.161407, 27.0], [329.233185, 14.0], [337.220093, 14.0], [353.145691, 11.0], [353.209595, 21.0], [353.227997, 38.0], [354.182312, 130.0], [354.232697, 84.0], [355.137787, 28.0], [355.149597, 14.0], [355.193695, 88.0], [355.215912, 42.0], [355.251709, 138.0], [356.149994, 999.0], [356.240997, 34.0], [356.248413, 24.0], [357.144012, 103.0], [357.157196, 221.0], [357.177399, 71.0], [357.22821, 135.0], [357.247101, 21.0], [357.269714, 21.0], [358.161285, 229.0], [358.226807, 32.0], [359.055603, 21.0], [359.142609, 14.0], [359.165192, 46.0], [359.17749, 32.0], [359.200592, 53.0], [359.247711, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 390.1686 Da; putative annotation: N/A; putative formula: C14H26N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097163_n:scan:1038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345143", "EXTRACTSCAN": "23604", "SCANS": "23604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-7439000000-ba261967be8c966bc2fd"}, "peaks": [[54.782902, 39.0], [54.976898, 40.0], [59.012402, 779.0], [71.012398, 635.0], [73.027702, 53.0], [82.813004, 59.0], [85.028099, 147.0], [89.023003, 647.0], [91.876701, 52.0], [101.023201, 117.0], [113.022797, 118.0], [122.240601, 53.0], [125.6679, 50.0], [137.0233, 271.0], [141.378204, 59.0], [155.033997, 174.0], [180.041702, 68.0], [190.063507, 193.0], [191.066803, 129.0], [194.057999, 71.0], [205.086594, 192.0], [206.090805, 89.0], [208.073395, 230.0], [209.077103, 164.0], [210.081299, 83.0], [222.0896, 64.0], [223.094101, 113.0], [233.227005, 69.0], [244.039398, 77.0], [259.062988, 110.0], [287.129089, 58.0], [311.09491, 72.0], [327.088287, 112.0], [342.111908, 92.0], [343.118805, 124.0], [357.1362, 295.0], [374.134888, 63.0], [389.161194, 505.0], [390.164795, 999.0], [391.166687, 602.0], [407.172211, 108.0], [421.184204, 105.0], [475.161713, 58.0], [507.18631, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 310.2151 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345144", "EXTRACTSCAN": "23605", "SCANS": "23605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-9211020000-07450070c4c683fed94f"}, "peaks": [[54.014702, 87.0], [57.0331, 167.0], [59.012402, 216.0], [61.234402, 99.0], [64.448097, 110.0], [71.012398, 436.0], [72.991501, 187.0], [75.007202, 705.0], [75.6595, 106.0], [76.051498, 129.0], [78.203201, 105.0], [85.028198, 708.0], [87.007301, 352.0], [91.793999, 133.0], [103.015198, 126.0], [113.023003, 742.0], [171.100403, 181.0], [183.735992, 126.0], [201.112396, 527.0], [309.207214, 129.0], [320.011688, 125.0], [327.218292, 275.0], [437.3815, 130.0], [477.05249, 150.0], [503.247803, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 303.1474 Da; putative annotation: N/A; putative formula: C17H21NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345145", "EXTRACTSCAN": "23606", "SCANS": "23606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-9701100000-ec0d28b6980341fe86b2"}, "peaks": [[54.388199, 129.0], [58.0284, 299.0], [58.6017, 122.0], [59.012501, 289.0], [59.501301, 124.0], [71.012299, 378.0], [72.697502, 160.0], [72.991699, 190.0], [74.950104, 132.0], [75.007202, 257.0], [85.028, 654.0], [87.007301, 174.0], [95.012299, 230.0], [99.007896, 162.0], [113.023201, 999.0], [121.028099, 338.0], [154.122406, 644.0], [176.740707, 149.0], [195.371201, 132.0], [198.112396, 451.0], [320.151306, 701.0], [496.182709, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 30.0 eV (delta mass: 144.0381 Da; putative annotation: N/A; putative formula: C5H10N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0041_MX746106_negBA_49-049:scan:891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345146", "EXTRACTSCAN": "23607", "SCANS": "23607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1961000000-4f7e416b88329c015afe"}, "peaks": [[72.990898, 90.0], [87.008301, 25.0], [97.027603, 130.0], [99.006699, 131.0], [101.020897, 106.0], [111.010597, 55.0], [113.021004, 517.0], [129.017197, 740.0], [131.0345, 151.0], [141.020599, 141.0], [143.029602, 31.0], [157.014099, 132.0], [159.030304, 581.0], [171.030807, 69.0], [174.020798, 69.0], [201.037506, 224.0], [243.047607, 410.0], [243.065796, 123.0], [261.057709, 999.0], [321.075012, 542.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 57.9909 Da; putative annotation: N/A; putative formula: C2H2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200517_neg_1:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345147", "EXTRACTSCAN": "23608", "SCANS": "23608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-1395000000-a7653f52eb42f25a7192"}, "peaks": [[75.007401, 88.0], [80.963799, 20.0], [83.048897, 16.0], [85.028099, 34.0], [87.007301, 19.0], [95.048897, 15.0], [96.958801, 69.0], [97.028099, 42.0], [99.0438, 12.0], [101.023102, 211.0], [105.054398, 92.0], [111.044098, 18.0], [113.023102, 12.0], [121.064301, 13.0], [123.080101, 11.0], [125.059303, 14.0], [135.080093, 13.0], [137.059296, 14.0], [149.095505, 14.0], [151.075302, 13.0], [161.095901, 13.0], [163.075302, 12.0], [163.111099, 12.0], [175.111298, 15.0], [177.090698, 14.0], [177.126801, 18.0], [189.091202, 13.0], [191.106598, 12.0], [203.106903, 38.0], [203.143707, 33.0], [204.988602, 57.0], [221.117096, 23.0], [221.154099, 12.0], [229.122894, 22.0], [247.0961, 18.0], [247.133896, 47.0], [251.113205, 122.0], [265.107208, 32.0], [265.143707, 34.0], [291.087585, 14.0], [291.124603, 45.0], [295.139709, 999.0], [305.145386, 15.0], [309.097992, 50.0], [309.134796, 101.0], [309.169189, 20.0], [335.077789, 14.0], [335.114105, 43.0], [353.085297, 63.0], [353.145691, 638.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 98.0742 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S08:scan:594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345148", "EXTRACTSCAN": "23609", "SCANS": "23609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9311000000-f1d49566552cc4a7a87b"}, "peaks": [[57.034801, 994.0], [59.014099, 999.0], [61.9883, 119.0], [71.0131, 310.0], [73.028801, 827.0], [83.049896, 90.0], [85.029503, 179.0], [87.008904, 785.0], [87.045197, 215.0], [89.024696, 170.0], [95.050499, 266.0], [96.960999, 132.0], [97.029999, 103.0], [97.066101, 531.0], [99.045303, 502.0], [109.066399, 129.0], [111.045403, 209.0], [112.986, 149.0], [113.024399, 71.0], [113.061501, 400.0], [115.0401, 75.0], [127.040497, 97.0], [129.056198, 103.0], [135.032196, 157.0], [137.060806, 106.0], [139.077301, 165.0], [141.056305, 68.0], [143.071198, 158.0], [145.050797, 89.0], [151.077301, 68.0], [153.0923, 107.0], [155.071594, 101.0], [160.973495, 70.0], [185.081696, 107.0], [189.129501, 77.0], [204.525208, 67.0], [217.241104, 97.0], [245.177399, 88.0], [267.073395, 306.0], [289.05069, 72.0], [289.128601, 371.0], [289.163696, 120.0], [299.115295, 90.0], [300.96991, 72.0], [303.003387, 175.0], [334.959198, 146.0], [335.057312, 139.0], [335.114594, 84.0], [335.169098, 234.0], [335.208588, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 219.7635 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.820000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:4132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345149", "EXTRACTSCAN": "23610", "SCANS": "23610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9751000000-1484fd160fa3ffd95f66"}, "peaks": [[59.010899, 338.0], [61.987202, 73.0], [69.0336, 73.0], [70.795097, 73.0], [71.010399, 169.0], [72.967102, 85.0], [74.7826, 85.0], [75.005203, 254.0], [83.013702, 73.0], [85.028397, 169.0], [87.007004, 169.0], [88.753899, 73.0], [89.022903, 999.0], [95.010399, 254.0], [97.025101, 73.0], [98.8386, 73.0], [98.948997, 85.0], [99.317001, 73.0], [101.023201, 169.0], [111.004799, 169.0], [112.678299, 73.0], [113.026199, 473.0], [119.034103, 254.0], [140.790207, 73.0], [141.015396, 338.0], [143.038605, 85.0], [149.035095, 85.0], [155.023499, 73.0], [159.008606, 85.0], [161.040604, 169.0], [173.041199, 73.0], [177.038696, 73.0], [179.054596, 254.0], [183.025497, 73.0], [201.036896, 169.0], [203.020401, 85.0], [204.905106, 73.0], [219.050201, 85.0], [221.055695, 73.0], [231.047394, 169.0], [236.131393, 73.0], [236.864105, 580.0], [238.856003, 169.0], [249.046997, 73.0], [254.871506, 73.0], [261.046997, 73.0], [282.957397, 73.0], [292.846008, 85.0], [336.813904, 73.0], [339.095215, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 138.0442 Da; putative annotation: N/A; putative formula: C6H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345150", "EXTRACTSCAN": "23611", "SCANS": "23611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3910100000-65de794619c195229224"}, "peaks": [[50.513, 14.0], [51.527802, 11.0], [76.574699, 16.0], [83.023697, 19.0], [83.049103, 53.0], [83.868202, 14.0], [87.007698, 31.0], [91.868896, 15.0], [93.044601, 261.0], [96.958801, 17.0], [97.199402, 15.0], [109.028297, 87.0], [121.028397, 52.0], [135.044006, 30.0], [137.034607, 999.0], [138.037903, 22.0], [165.054901, 18.0], [173.092896, 21.0], [195.066101, 40.0], [199.257294, 16.0], [205.086807, 156.0], [327.123291, 142.0], [448.608398, 20.0], [465.166412, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 922.493 Da; putative annotation: N/A; putative formula: C51H75N2O9PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1101.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345151", "EXTRACTSCAN": "23612", "SCANS": "23612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4901000003-1c1b329341df90ab04f4"}, "peaks": [[81.856598, 165.0], [85.028397, 244.0], [89.023399, 726.0], [101.023399, 595.0], [106.316704, 171.0], [113.0233, 999.0], [119.034302, 214.0], [123.043602, 182.0], [125.022903, 187.0], [126.904999, 196.0], [143.033905, 194.0], [161.045105, 664.0], [193.762299, 179.0], [303.133514, 363.0], [303.173187, 351.0], [473.700897, 218.0], [901.514771, 861.0], [903.509583, 357.0], [1063.565796, 261.0], [1065.552856, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 934.4699 Da; putative annotation: N/A; putative formula: C49H62N10O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1113.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345152", "EXTRACTSCAN": "23613", "SCANS": "23613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000010-c816e48b596340a666f4"}, "peaks": [[80.726898, 11.0], [83.012802, 34.0], [85.028397, 147.0], [87.007599, 18.0], [89.023399, 371.0], [95.012802, 80.0], [95.363701, 14.0], [97.028397, 33.0], [99.007797, 17.0], [101.015701, 16.0], [101.023399, 353.0], [113.023399, 528.0], [113.032402, 24.0], [115.038101, 14.0], [119.033798, 46.0], [124.015701, 79.0], [125.023598, 90.0], [131.033997, 75.0], [142.026398, 21.0], [143.033997, 69.0], [149.044907, 85.0], [151.876999, 13.0], [155.699707, 14.0], [161.044907, 999.0], [167.035202, 14.0], [179.055801, 41.0], [225.144302, 25.0], [232.202103, 14.0], [259.081787, 19.0], [287.077606, 20.0], [323.099213, 84.0], [513.359314, 26.0], [525.356079, 33.0], [543.37207, 16.0], [579.378296, 13.0], [627.391174, 18.0], [705.421021, 37.0], [711.432495, 69.0], [723.432922, 30.0], [741.444519, 21.0], [753.443176, 16.0], [855.474182, 93.0], [873.487, 292.0], [915.494873, 90.0], [1017.529724, 74.0], [1035.541138, 131.0], [1077.546143, 81.0], [1113.525269, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 36.0159 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ96_neg_1:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345153", "EXTRACTSCAN": "23614", "SCANS": "23614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9410010000-82eea31080243bb88bf3"}, "peaks": [[57.033501, 400.0], [58.6059, 221.0], [59.012798, 900.0], [68.850197, 224.0], [69.033401, 241.0], [71.012802, 232.0], [72.991997, 906.0], [73.028503, 389.0], [75.007698, 241.0], [82.647102, 239.0], [83.049202, 474.0], [84.598602, 239.0], [85.028702, 527.0], [87.007896, 527.0], [95.049599, 261.0], [96.959099, 979.0], [97.028503, 405.0], [97.065201, 350.0], [99.007599, 289.0], [99.043999, 332.0], [107.049202, 298.0], [111.044098, 422.0], [113.023499, 354.0], [116.927696, 406.0], [121.065002, 271.0], [123.044403, 258.0], [123.080597, 308.0], [129.0177, 264.0], [135.080902, 409.0], [137.096695, 337.0], [149.096207, 340.0], [153.055206, 278.0], [163.076508, 231.0], [175.112305, 249.0], [222.728897, 267.0], [225.148697, 287.0], [262.684692, 218.0], [274.017487, 256.0], [495.185913, 467.0], [503.164093, 243.0], [539.149109, 999.0], [539.213074, 617.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 488.1227 Da; putative annotation: N/A; putative formula: C19H20N8O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:1121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345154", "EXTRACTSCAN": "23615", "SCANS": "23615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9312000000-8223e11663cf9786e1eb"}, "peaks": [[50.109402, 59.0], [59.014099, 999.0], [66.193398, 61.0], [70.472198, 70.0], [71.014297, 206.0], [73.0298, 664.0], [83.014297, 132.0], [89.024803, 147.0], [101.024902, 492.0], [109.359497, 66.0], [113.025299, 138.0], [129.019897, 76.0], [137.216995, 62.0], [163.040695, 141.0], [209.067307, 219.0], [211.049103, 93.0], [273.87851, 63.0], [341.077301, 99.0], [355.105988, 175.0], [377.087402, 347.0], [389.535095, 71.0], [510.191589, 67.0], [697.257812, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 367.118 Da; putative annotation: N/A; putative formula: C20H13N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:1213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345155", "EXTRACTSCAN": "23616", "SCANS": "23616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-3901000000-65c94bff0d443160cb63"}, "peaks": [[59.014099, 274.0], [71.014, 163.0], [72.417198, 27.0], [75.5168, 24.0], [85.029602, 28.0], [89.024803, 248.0], [89.080704, 28.0], [101.024597, 144.0], [113.025299, 97.0], [118.5513, 31.0], [119.035896, 90.0], [119.589401, 26.0], [123.768097, 27.0], [136.7276, 28.0], [161.045593, 46.0], [193.088699, 95.0], [194.0961, 247.0], [195.1035, 999.0], [237.114395, 73.0], [249.113495, 30.0], [357.155701, 286.0], [399.167786, 59.0], [457.605804, 28.0], [480.793793, 29.0], [485.381012, 30.0], [561.220581, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 512.974 Da; putative annotation: N/A; putative formula: C13H14N3O13P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shchrebpHG-3_Neg_high:scan:469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345156", "EXTRACTSCAN": "23617", "SCANS": "23617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0307490000-fbcf0c4908cfe953ba1f"}, "peaks": [[119.033203, 83.0], [119.033897, 101.0], [119.034599, 73.0], [161.043594, 86.0], [161.044693, 79.0], [169.982498, 71.0], [169.983704, 116.0], [169.984894, 142.0], [169.986099, 105.0], [178.2845, 83.0], [179.052399, 135.0], [179.053696, 229.0], [179.054993, 269.0], [179.056305, 186.0], [179.057602, 96.0], [341.097107, 177.0], [341.100494, 467.0], [341.103912, 780.0], [341.1073, 941.0], [341.110596, 686.0], [341.114014, 382.0], [341.117401, 115.0], [342.107086, 69.0], [342.110504, 76.0], [451.839111, 69.0], [455.026611, 102.0], [455.031799, 172.0], [455.036987, 209.0], [455.042206, 154.0], [455.047394, 86.0], [473.991608, 96.0], [473.997101, 206.0], [474.002686, 325.0], [474.008209, 339.0], [474.013702, 220.0], [474.019287, 106.0], [571.949402, 101.0], [571.956726, 339.0], [571.964111, 667.0], [571.971375, 999.0], [571.978821, 950.0], [571.986084, 602.0], [571.993408, 278.0], [572.000793, 76.0], [572.963989, 77.0], [572.971375, 112.0], [572.978699, 98.0], [601.974792, 72.0], [601.982727, 85.0], [601.990601, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 94.0174 Da; putative annotation: N/A; putative formula: C4H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345157", "EXTRACTSCAN": "23618", "SCANS": "23618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-9430000000-86893adb484fc3c4fd23"}, "peaks": [[57.034401, 51.0], [59.013802, 226.0], [71.014, 118.0], [72.993202, 122.0], [73.029602, 91.0], [75.008797, 109.0], [78.959198, 793.0], [80.965302, 45.0], [83.013802, 57.0], [85.029602, 190.0], [86.024902, 51.0], [87.008904, 656.0], [89.024498, 63.0], [96.045601, 51.0], [96.960197, 55.0], [96.969704, 289.0], [97.029602, 82.0], [99.008797, 64.0], [99.045403, 48.0], [101.024597, 134.0], [109.029602, 56.0], [110.024902, 46.0], [111.008797, 53.0], [111.020103, 391.0], [111.045303, 41.0], [112.040497, 56.0], [113.024498, 122.0], [115.0037, 45.0], [115.040298, 41.0], [122.061401, 45.0], [123.045502, 37.0], [124.040398, 66.0], [127.040298, 51.0], [129.019501, 156.0], [136.040604, 35.0], [138.056305, 65.0], [143.035294, 59.0], [147.081894, 35.0], [177.077103, 97.0], [192.103394, 53.0], [211.001694, 999.0], [215.994003, 53.0], [217.098602, 46.0], [235.109207, 80.0], [261.088409, 45.0], [279.100403, 89.0], [279.1362, 64.0], [323.027496, 67.0], [323.094788, 81.0], [323.126007, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 164.1572 Da; putative annotation: N/A; putative formula: C12H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project01_P_A_QC_NIST_L_031_NEG_09Dec16_Brandi-WCSH8002:scan:1150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345158", "EXTRACTSCAN": "23619", "SCANS": "23619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0092500000-dda8f39b4ecf69efb151"}, "peaks": [[163.1026, 110.0], [191.244507, 17.0], [270.370605, 10.0], [281.180115, 13.0], [283.188293, 999.0], [295.129913, 494.0], [296.137512, 10.0], [323.103088, 14.0], [327.22049, 27.0], [337.301605, 59.0], [343.096008, 16.0], [352.418488, 12.0], [377.095093, 192.0], [383.343292, 36.0], [387.199585, 26.0], [395.198792, 10.0], [399.158813, 10.0], [399.874298, 11.0], [401.143585, 12.0], [413.846497, 30.0], [414.617096, 20.0], [415.513794, 145.0], [423.275391, 84.0], [427.294586, 71.0], [440.399109, 19.0], [441.305786, 42.0], [443.22049, 15.0], [459.350708, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 938.4853 Da; putative annotation: N/A; putative formula: C73H62)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1117.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345159", "EXTRACTSCAN": "23620", "SCANS": "23620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9810111000-5a459cd03c14d9352c40"}, "peaks": [[83.012398, 36.0], [85.028297, 153.0], [87.007401, 68.0], [89.023102, 552.0], [95.012497, 22.0], [97.027802, 23.0], [99.007599, 44.0], [101.023201, 526.0], [101.029503, 38.0], [112.983803, 21.0], [113.023201, 397.0], [115.818199, 24.0], [119.033897, 282.0], [125.023102, 84.0], [131.033707, 160.0], [143.033798, 46.0], [159.028793, 39.0], [161.044495, 322.0], [179.055298, 309.0], [199.628998, 25.0], [206.024994, 23.0], [218.586899, 21.0], [221.066406, 384.0], [222.070007, 22.0], [305.088013, 51.0], [323.099487, 50.0], [453.338593, 139.0], [481.33429, 42.0], [482.328613, 34.0], [485.150696, 71.0], [573.3797, 26.0], [585.380371, 181.0], [586.382385, 42.0], [587.403625, 38.0], [599.400208, 25.0], [600.402527, 26.0], [627.388611, 162.0], [628.39447, 44.0], [671.376587, 43.0], [689.468384, 25.0], [701.334473, 25.0], [747.43158, 127.0], [748.432983, 41.0], [807.43811, 26.0], [969.511902, 49.0], [1011.526306, 26.0], [1053.509521, 22.0], [1071.538574, 999.0], [1072.540161, 512.0], [1073.536987, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 338.1004 Da; putative annotation: N/A; putative formula: C11H15N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:12518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345160", "EXTRACTSCAN": "23621", "SCANS": "23621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0465902800-70ed27b20c077f46406d"}, "peaks": [[134.033295, 68.0], [135.044601, 47.0], [145.033401, 58.0], [149.058899, 124.0], [160.012405, 37.0], [160.029205, 14.0], [175.037903, 135.0], [193.048294, 116.0], [204.072296, 31.0], [206.047806, 46.0], [247.055206, 17.0], [274.095612, 58.0], [277.070312, 41.0], [289.118103, 585.0], [289.155701, 37.0], [337.093109, 685.0], [337.131104, 40.0], [368.118591, 10.0], [425.178894, 11.0], [439.189514, 999.0], [439.221008, 11.0], [440.168213, 34.0], [440.1922, 98.0], [601.271973, 26.0], [627.221985, 256.0], [684.417114, 14.0], [777.224121, 45.0], [777.277588, 549.0], [777.303223, 250.0], [777.336975, 272.0], [777.513184, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 244.2199 Da; putative annotation: N/A; putative formula: C18H28)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:18883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345161", "EXTRACTSCAN": "23622", "SCANS": "23622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0900000000-d10e5b0d83276b54f77b"}, "peaks": [[58.030701, 42.0], [72.011002, 27.0], [72.021301, 10.0], [91.055702, 118.0], [103.055199, 130.0], [145.302597, 11.0], [146.591995, 21.0], [147.0448, 684.0], [148.052307, 17.0], [163.548904, 11.0], [164.070999, 999.0], [164.141495, 11.0], [165.077103, 38.0], [278.251312, 62.0], [290.250793, 42.0], [380.278412, 22.0], [408.297607, 15.0], [426.311615, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 210.0623 Da; putative annotation: N/A; putative formula: C13H10N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345162", "EXTRACTSCAN": "23623", "SCANS": "23623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0036-0900000000-7e84b615080a76022778"}, "peaks": [[59.0163, 20.0], [109.031403, 82.0], [115.022003, 253.0], [133.028198, 136.0], [134.035599, 847.0], [147.050797, 32.0], [148.051697, 96.0], [149.060196, 128.0], [150.026901, 128.0], [178.019699, 366.0], [178.029007, 612.0], [193.049393, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 171.0889 Da; putative annotation: N/A; putative formula: C8H13NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:2989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345163", "EXTRACTSCAN": "23624", "SCANS": "23624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-f5e53da164fab7e700fc"}, "peaks": [[103.054497, 317.0], [135.044495, 181.0], [162.838104, 398.0], [164.071899, 999.0], [271.054993, 257.0], [291.139496, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 217.0435 Da; putative annotation: N/A; putative formula: C7H12N3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345164", "EXTRACTSCAN": "23625", "SCANS": "23625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-3906000000-ee1b735658977397c3ee"}, "peaks": [[71.014099, 68.0], [72.017403, 23.0], [73.0298, 26.0], [81.034897, 13.0], [83.014198, 59.0], [84.017502, 21.0], [85.0298, 12.0], [87.009201, 24.0], [89.024803, 98.0], [90.028198, 37.0], [92.928398, 37.0], [97.029999, 140.0], [98.033302, 90.0], [101.024902, 253.0], [102.028297, 119.0], [113.024902, 57.0], [114.028297, 41.0], [115.040497, 21.0], [116.043999, 17.0], [119.035599, 28.0], [120.039001, 12.0], [125.0252, 18.0], [126.028503, 15.0], [131.035706, 13.0], [143.035706, 59.0], [144.039093, 53.0], [146.083099, 19.0], [161.046402, 331.0], [162.049805, 301.0], [179.057098, 105.0], [180.060501, 109.0], [222.071396, 20.0], [342.11499, 61.0], [378.091492, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 628.3499 Da; putative annotation: Goshonoside F5; putative formula: C32H52O12)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345165", "EXTRACTSCAN": "23626", "SCANS": "23626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9800007000-3abf8215a22e14aad521"}, "peaks": [[59.012901, 252.0], [67.285202, 111.0], [71.012901, 190.0], [73.028603, 162.0], [74.629601, 109.0], [77.697502, 120.0], [82.992104, 111.0], [86.033401, 105.0], [92.580002, 98.0], [100.313698, 109.0], [101.023598, 260.0], [113.023499, 180.0], [116.7883, 153.0], [117.317703, 121.0], [150.968704, 108.0], [161.044693, 125.0], [183.1362, 104.0], [262.380096, 119.0], [481.280609, 137.0], [627.340515, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 163.0366 Da; putative annotation: Glufosinate; putative formula: C5H10NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:1280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345166", "EXTRACTSCAN": "23627", "SCANS": "23627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-bb83e075d50e61e0e26b"}, "peaks": [[60.017101, 14.0], [61.018002, 20.0], [71.013702, 35.0], [89.024399, 19.0], [93.0345, 25.0], [101.024399, 15.0], [132.021698, 23.0], [133.029495, 542.0], [133.038498, 12.0], [134.032898, 221.0], [135.034393, 120.0], [135.045197, 544.0], [135.051102, 13.0], [135.054306, 11.0], [136.048492, 46.0], [137.050095, 24.0], [153.019394, 11.0], [161.024399, 999.0], [161.032196, 20.0], [161.036301, 17.0], [162.027802, 454.0], [163.029602, 562.0], [179.035004, 131.0], [180.038406, 76.0], [181.039993, 114.0], [202.078796, 33.0], [203.035004, 15.0], [205.040298, 19.0], [253.061203, 11.0], [283.071991, 27.0], [297.061707, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 278.1156 Da; putative annotation: (2E,4E)-5-(3,8-Dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid; putative formula: C15H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:1872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345167", "EXTRACTSCAN": "23628", "SCANS": "23628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-8930100000-0868d29c09b7b6d90305"}, "peaks": [[57.033699, 302.0], [59.012901, 478.0], [69.033798, 244.0], [71.013, 340.0], [72.992104, 932.0], [73.028503, 999.0], [75.007797, 310.0], [83.012604, 259.0], [83.049202, 335.0], [85.028503, 291.0], [87.007896, 524.0], [95.0494, 275.0], [97.028603, 487.0], [99.007797, 271.0], [99.044601, 271.0], [101.023499, 292.0], [107.049103, 237.0], [109.064697, 271.0], [111.008003, 314.0], [111.044296, 379.0], [113.023499, 259.0], [113.059502, 274.0], [115.038803, 244.0], [121.0653, 324.0], [123.044403, 312.0], [125.022797, 243.0], [133.065094, 218.0], [135.044998, 237.0], [135.080505, 271.0], [137.060196, 328.0], [147.081497, 222.0], [149.060394, 276.0], [153.054993, 231.0], [163.075607, 289.0], [165.055496, 352.0], [175.076401, 250.0], [177.0923, 281.0], [179.071106, 235.0], [191.108093, 226.0], [203.107407, 276.0], [215.108093, 293.0], [217.087601, 326.0], [219.0746, 852.0], [231.102798, 265.0], [233.118393, 221.0], [245.082596, 241.0], [277.10849, 219.0], [379.143188, 234.0], [411.169098, 241.0], [455.156891, 748.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole-3-butyric acid CollisionEnergy:205060 (delta mass: 29.8443 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep1:scan:5879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345168", "EXTRACTSCAN": "23629", "SCANS": "23629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0590000000-e9a99efba47923b565d3"}, "peaks": [[61.988499, 57.0], [77.431396, 12.0], [86.102203, 13.0], [102.898697, 12.0], [108.600098, 13.0], [112.985603, 19.0], [118.7388, 12.0], [118.919197, 12.0], [120.123001, 13.0], [129.937103, 45.0], [133.133896, 12.0], [133.615601, 13.0], [141.936996, 48.0], [142.944107, 43.0], [143.952606, 41.0], [146.965805, 80.0], [148.5289, 13.0], [157.931503, 43.0], [175.942505, 144.0], [186.934799, 51.0], [187.942093, 152.0], [202.078598, 999.0], [203.082397, 118.0], [222.347, 13.0], [231.990601, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1-Methyl-1H-pyrazol-4-yl)-1H-benzimidazole (delta mass: 42.9222 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_51:scan:13024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345169", "EXTRACTSCAN": "23630", "SCANS": "23630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-6bb93d4843bd3ad1aec3"}, "peaks": [[136.936295, 822.0], [197.076202, 210.0], [197.960495, 663.0], [198.954407, 999.0], [198.958893, 742.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 94.0054 Da; putative annotation: N/A; putative formula: C5H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:1716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345170", "EXTRACTSCAN": "23631", "SCANS": "23631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9530000000-0823a866951fe0528b3e"}, "peaks": [[54.3367, 263.0], [59.012402, 999.0], [69.305496, 933.0], [69.309601, 797.0], [71.012497, 715.0], [79.732201, 288.0], [89.023102, 404.0], [96.778503, 515.0], [98.482101, 280.0], [101.023003, 531.0], [111.007301, 666.0], [126.002098, 297.0], [127.038002, 274.0], [137.059296, 385.0], [146.397903, 277.0], [171.065094, 369.0], [181.049896, 332.0], [225.039093, 352.0], [257.066498, 868.0], [270.514404, 301.0], [288.198303, 357.0], [292.761993, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oxymorphone 3-.beta.-D-glucuronide (delta mass: 61.0426 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345171", "EXTRACTSCAN": "23632", "SCANS": "23632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9410000000-5eb0176e1c0b2abf2ce0"}, "peaks": [[57.033501, 328.0], [59.012901, 754.0], [68.381599, 263.0], [68.994797, 351.0], [71.013, 458.0], [72.992203, 734.0], [73.028503, 999.0], [75.007797, 394.0], [78.0532, 236.0], [81.033501, 452.0], [83.0494, 286.0], [85.028702, 498.0], [87.0075, 490.0], [87.0438, 328.0], [89.023499, 294.0], [97.028503, 449.0], [99.007698, 475.0], [99.044502, 279.0], [101.023499, 368.0], [109.028503, 340.0], [111.044296, 572.0], [113.0233, 474.0], [121.066299, 287.0], [123.044601, 397.0], [126.019096, 306.0], [137.060303, 404.0], [149.059692, 413.0], [163.076004, 273.0], [168.063995, 248.0], [207.068604, 297.0], [225.800003, 317.0], [225.822205, 580.0], [474.461304, 264.0], [537.22168, 506.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 170.0744 Da; putative annotation: N/A; putative formula: C5H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345172", "EXTRACTSCAN": "23633", "SCANS": "23633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7910000000-bc45c8d23c287dbc7fcf"}, "peaks": [[59.013, 618.0], [71.013, 450.0], [72.992104, 999.0], [73.028603, 973.0], [75.007797, 549.0], [80.915901, 195.0], [81.033699, 235.0], [83.012901, 189.0], [83.049202, 278.0], [85.028801, 309.0], [87.007797, 571.0], [87.044197, 308.0], [95.049301, 298.0], [97.0289, 398.0], [99.007797, 468.0], [101.023399, 377.0], [107.048897, 246.0], [109.028702, 322.0], [109.065498, 276.0], [111.008102, 239.0], [111.044403, 384.0], [113.023499, 309.0], [116.927902, 458.0], [123.043999, 334.0], [125.023399, 206.0], [125.060303, 304.0], [127.039803, 212.0], [127.870003, 219.0], [129.0186, 231.0], [135.044998, 203.0], [135.081299, 197.0], [137.060303, 435.0], [139.039795, 272.0], [145.0504, 222.0], [149.059692, 270.0], [151.075195, 205.0], [160.841904, 502.0], [161.059296, 198.0], [162.838898, 317.0], [163.076599, 279.0], [177.091095, 203.0], [181.050095, 196.0], [187.074799, 227.0], [191.071701, 208.0], [201.090897, 236.0], [217.086594, 268.0], [225.710907, 237.0], [225.731903, 231.0], [231.102493, 193.0], [527.191711, 532.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 220.1102 Da; putative annotation: N/A; putative formula: C13H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345173", "EXTRACTSCAN": "23634", "SCANS": "23634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y1-7910200000-1d79fbfb295060684460"}, "peaks": [[57.033699, 196.0], [59.012798, 566.0], [71.012901, 316.0], [72.991997, 746.0], [73.028297, 707.0], [75.007797, 563.0], [81.0336, 234.0], [83.048798, 196.0], [85.028603, 450.0], [87.007797, 478.0], [87.043999, 242.0], [89.0233, 192.0], [97.028603, 473.0], [99.008202, 181.0], [99.044296, 296.0], [101.023399, 273.0], [107.0495, 221.0], [109.028702, 325.0], [111.008499, 175.0], [111.044403, 337.0], [113.023903, 267.0], [113.060204, 174.0], [115.039299, 294.0], [121.065399, 238.0], [123.044403, 372.0], [125.023499, 276.0], [125.060097, 271.0], [127.039497, 178.0], [137.059906, 332.0], [139.039597, 326.0], [141.054993, 274.0], [149.059906, 218.0], [151.076202, 205.0], [153.055099, 202.0], [161.059402, 243.0], [163.076508, 215.0], [165.054306, 281.0], [177.056396, 178.0], [179.070999, 214.0], [183.064896, 178.0], [191.071503, 207.0], [193.048904, 217.0], [205.086594, 177.0], [219.107498, 999.0], [233.118195, 178.0], [303.156586, 259.0], [401.165009, 226.0], [409.149414, 299.0], [427.131287, 174.0], [445.163208, 940.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 86.0372 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep1:scan:1750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345174", "EXTRACTSCAN": "23635", "SCANS": "23635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9680000000-a6b931c57ab5f7a33d31"}, "peaks": [[57.0345, 44.0], [59.013802, 154.0], [69.034599, 60.0], [71.013901, 153.0], [72.993202, 88.0], [73.029503, 105.0], [75.008904, 48.0], [78.959297, 44.0], [80.965302, 57.0], [81.034698, 39.0], [83.013901, 65.0], [85.029602, 203.0], [87.008904, 842.0], [96.960197, 261.0], [97.029602, 118.0], [99.008797, 52.0], [99.045303, 39.0], [101.024498, 108.0], [109.029701, 70.0], [111.008904, 113.0], [111.045197, 80.0], [113.024498, 131.0], [115.040199, 62.0], [121.029503, 38.0], [125.024597, 70.0], [127.0401, 61.0], [128.0354, 58.0], [129.019501, 157.0], [139.0401, 65.0], [141.019608, 39.0], [143.035202, 196.0], [153.056, 44.0], [157.050903, 39.0], [171.030106, 39.0], [171.066498, 43.0], [189.020004, 106.0], [189.056198, 41.0], [189.0672, 83.0], [189.103699, 76.0], [190.087601, 78.0], [215.082794, 44.0], [231.087799, 216.0], [233.093002, 190.0], [233.129501, 96.0], [245.0672, 98.0], [277.059296, 120.0], [277.094696, 999.0], [277.119293, 193.0], [277.131012, 128.0], [277.17981, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 1134.3755 Da; putative annotation: N/A; putative formula: C48H66N2O29)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1313.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345175", "EXTRACTSCAN": "23636", "SCANS": "23636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07jj-4935031230-8c1e4db540271fcefd3c"}, "peaks": [[59.014099, 61.0], [60.575001, 39.0], [71.014099, 248.0], [73.029404, 34.0], [83.014297, 49.0], [85.0299, 43.0], [87.009003, 58.0], [89.024696, 280.0], [96.587898, 30.0], [101.024902, 310.0], [113.024803, 260.0], [115.252403, 25.0], [119.035599, 160.0], [125.024902, 144.0], [131.035294, 139.0], [143.035202, 148.0], [158.745499, 25.0], [161.046097, 317.0], [179.056793, 480.0], [221.067596, 591.0], [263.078308, 175.0], [305.089386, 54.0], [323.099609, 90.0], [341.111908, 148.0], [365.110901, 55.0], [383.120392, 999.0], [485.144409, 31.0], [503.16391, 58.0], [527.163818, 79.0], [540.96167, 28.0], [545.174377, 694.0], [647.206116, 124.0], [665.220581, 91.0], [689.215271, 94.0], [707.227478, 624.0], [809.257629, 65.0], [851.263916, 70.0], [869.280823, 558.0], [1031.337036, 256.0], [1193.367554, 46.0], [1243.283813, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Thr (delta mass: 57.0205 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_QC_04:scan:4888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345176", "EXTRACTSCAN": "23637", "SCANS": "23637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-4970000000-94d2341c4baa8cc77805"}, "peaks": [[51.0327, 38.0], [56.0816, 45.0], [56.535702, 39.0], [60.922699, 53.0], [74.0233, 451.0], [85.039299, 79.0], [87.054802, 178.0], [91.917397, 42.0], [113.034302, 58.0], [118.049599, 49.0], [127.223297, 42.0], [132.0952, 43.0], [144.076096, 438.0], [150.299103, 46.0], [157.060806, 176.0], [162.274704, 58.0], [170.092896, 68.0], [188.066498, 733.0], [232.092697, 999.0], [276.11969, 433.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 162.0532 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_A_Nov_m22:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345177", "EXTRACTSCAN": "23638", "SCANS": "23638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-aed20ba3c94e85a9fc28"}, "peaks": [[59.008701, 39.0], [70.033501, 13.0], [70.0373, 25.0], [71.008499, 29.0], [72.003601, 92.0], [73.024498, 34.0], [74.019699, 28.0], [78.954803, 224.0], [78.959099, 11.0], [79.953003, 78.0], [80.961304, 62.0], [85.026199, 16.0], [87.005898, 36.0], [88.037804, 12.0], [89.021698, 11.0], [96.959099, 54.0], [96.968697, 192.0], [101.023598, 128.0], [111.019096, 13.0], [113.070702, 11.0], [114.018402, 12.0], [114.055, 28.0], [116.0709, 11.0], [124.006401, 192.0], [128.034805, 10.0], [129.018707, 11.0], [130.086594, 28.0], [135.030197, 47.0], [138.979004, 14.0], [144.080795, 10.0], [147.044403, 256.0], [148.047501, 34.0], [149.046204, 17.0], [149.060303, 12.0], [150.030594, 11.0], [160.961395, 34.0], [164.070999, 999.0], [165.0746, 84.0], [195.043793, 15.0], [206.082397, 29.0], [208.063995, 17.0], [236.092194, 59.0], [244.130707, 11.0], [248.093903, 11.0], [258.145111, 46.0], [259.021912, 45.0], [267.071198, 11.0], [283.243195, 16.0], [325.108612, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 673.636 Da; putative annotation: N/A; putative formula: C44H83NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "852.692000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:540_SFG-WM_n:scan:6960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345178", "EXTRACTSCAN": "23639", "SCANS": "23639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6922002000-e04bae85ab529f13fe5a"}, "peaks": [[78.958099, 28.0], [83.012802, 41.0], [85.028297, 98.0], [88.0392, 47.0], [89.023399, 999.0], [95.012604, 69.0], [101.023399, 813.0], [101.030998, 43.0], [107.165298, 23.0], [108.576103, 23.0], [113.023399, 382.0], [119.033798, 215.0], [131.034103, 42.0], [143.033707, 46.0], [161.043396, 31.0], [168.042496, 55.0], [239.237701, 85.0], [280.263611, 258.0], [290.247101, 28.0], [291.410614, 28.0], [297.279297, 139.0], [305.043488, 80.0], [308.256805, 69.0], [363.363403, 191.0], [391.352905, 33.0], [393.373596, 49.0], [409.365906, 85.0], [434.398712, 96.0], [672.628174, 336.0], [690.637024, 79.0], [714.991211, 30.0], [834.660828, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 126.4374 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S068:scan:32974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345179", "EXTRACTSCAN": "23640", "SCANS": "23640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-23400f0955b81904554a"}, "peaks": [[119.050697, 102.0], [130.962097, 120.0], [132.975403, 121.0], [161.0065, 89.0], [163.026794, 299.0], [187.026398, 128.0], [190.039902, 32.0], [191.056, 999.0], [266.974091, 38.0], [317.233795, 253.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 366.3139 Da; putative annotation: N/A; putative formula: C23H42O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F4_neg:scan:3079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345180", "EXTRACTSCAN": "23641", "SCANS": "23641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3901600000-3c0f5e0553cb7c2a3184"}, "peaks": [[57.033501, 110.0], [59.012901, 87.0], [61.987301, 51.0], [68.994904, 69.0], [71.012901, 70.0], [73.028503, 65.0], [83.049202, 65.0], [85.028397, 70.0], [85.064796, 43.0], [87.044296, 68.0], [97.0653, 51.0], [99.044197, 71.0], [109.028603, 43.0], [111.044197, 56.0], [112.984497, 131.0], [121.028603, 80.0], [123.0438, 60.0], [125.060097, 49.0], [135.044205, 74.0], [136.016006, 86.0], [145.028503, 157.0], [149.059998, 84.0], [151.039093, 265.0], [152.042801, 40.0], [160.052505, 45.0], [161.023804, 92.0], [161.060196, 85.0], [162.031296, 93.0], [163.039001, 104.0], [175.039001, 93.0], [176.0466, 51.0], [177.054901, 104.0], [179.034897, 76.0], [189.054398, 46.0], [190.062805, 107.0], [191.070602, 83.0], [217.161499, 219.0], [303.293213, 49.0], [327.125092, 57.0], [331.194092, 49.0], [333.209808, 54.0], [335.222595, 87.0], [349.202911, 42.0], [357.133911, 69.0], [367.213104, 46.0], [489.360107, 999.0], [490.362915, 427.0], [491.361298, 72.0], [505.188599, 42.0], [535.348022, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin - 30.0 eV (delta mass: 24.9913 Da; putative annotation: N/A; putative formula: C25H37N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060119:scan:901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345181", "EXTRACTSCAN": "23642", "SCANS": "23642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0691-0679000000-2aca0c95f1730f91f99b"}, "peaks": [[106.885201, 16.0], [112.040298, 189.0], [130.050903, 79.0], [131.3927, 16.0], [131.440704, 19.0], [131.455795, 57.0], [131.462097, 38.0], [131.468597, 49.0], [131.472305, 48.0], [131.4776, 50.0], [131.483902, 78.0], [131.492706, 43.0], [131.504593, 28.0], [131.5159, 27.0], [131.529404, 18.0], [131.542404, 19.0], [131.556107, 17.0], [133.014008, 27.0], [155.045807, 83.0], [156.030106, 54.0], [173.056503, 68.0], [174.040497, 352.0], [174.055695, 37.0], [181.025299, 88.0], [186.753098, 16.0], [198.651703, 16.0], [199.035706, 126.0], [200.019699, 205.0], [211.794403, 16.0], [216.0896, 25.0], [217.046204, 999.0], [235.056396, 158.0], [244.084106, 18.0], [268.108398, 45.0], [269.092804, 145.0], [270.088013, 42.0], [286.118408, 31.0], [287.10321, 204.0], [288.097107, 81.0], [305.113708, 663.0], [312.097595, 38.0], [330.109314, 65.0], [331.092804, 113.0], [332.074188, 20.0], [348.118896, 61.0], [349.103302, 717.0], [359.110992, 19.0], [374.098999, 61.0], [374.141907, 20.0], [375.082397, 669.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 110.0369 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:2845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345182", "EXTRACTSCAN": "23643", "SCANS": "23643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-2829500000-c64b1bca014e0075b80e"}, "peaks": [[57.589901, 33.0], [72.4935, 32.0], [77.907898, 29.0], [80.1409, 31.0], [80.248596, 30.0], [92.410698, 32.0], [96.173103, 35.0], [96.749702, 36.0], [109.028198, 409.0], [110.948799, 39.0], [114.326401, 32.0], [120.938202, 49.0], [121.028, 236.0], [154.333694, 38.0], [164.927597, 186.0], [169.7789, 33.0], [232.914795, 44.0], [235.060806, 89.0], [257.080505, 62.0], [284.633606, 34.0], [286.076202, 39.0], [294.416809, 33.0], [315.123901, 999.0], [368.089386, 66.0], [437.160309, 708.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 152.084 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345183", "EXTRACTSCAN": "23644", "SCANS": "23644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9602000000-34ccd8c2672a24f34797"}, "peaks": [[57.033501, 184.0], [59.012798, 402.0], [61.036098, 133.0], [64.747704, 141.0], [69.033897, 204.0], [71.012802, 322.0], [72.7369, 145.0], [72.992104, 734.0], [73.028503, 402.0], [75.007599, 456.0], [76.744499, 130.0], [80.963997, 406.0], [83.048897, 213.0], [85.028, 271.0], [87.007797, 716.0], [89.023399, 185.0], [95.049301, 223.0], [96.032898, 124.0], [97.028198, 269.0], [99.007797, 207.0], [99.043999, 347.0], [101.023499, 166.0], [107.0494, 189.0], [109.064796, 170.0], [111.006798, 168.0], [111.044296, 218.0], [113.023003, 271.0], [119.003799, 144.0], [121.064499, 155.0], [123.080704, 160.0], [125.023399, 186.0], [125.059898, 288.0], [127.038803, 448.0], [127.0755, 145.0], [131.034393, 167.0], [141.055405, 144.0], [151.038895, 234.0], [151.076004, 245.0], [165.054199, 190.0], [167.070404, 199.0], [179.070099, 223.0], [180.623505, 142.0], [251.092407, 171.0], [345.146912, 198.0], [353.126709, 361.0], [371.135803, 227.0], [373.696503, 135.0], [389.144592, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 303.1835 Da; putative annotation: N/A; putative formula: C18H25NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:6050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345184", "EXTRACTSCAN": "23645", "SCANS": "23645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9207100000-7040f1ddd1bef0eac613"}, "peaks": [[56.999001, 94.0], [59.012501, 186.0], [71.012604, 136.0], [75.007301, 111.0], [84.020203, 93.0], [85.028, 343.0], [87.007103, 96.0], [91.804199, 122.0], [92.752899, 94.0], [113.023003, 297.0], [204.5047, 121.0], [302.175903, 999.0], [354.494995, 108.0], [478.206604, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-671,667 (delta mass: 388.22 Da; putative annotation: N/A; putative formula: C20H37O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.438000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8294:scan:521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345185", "EXTRACTSCAN": "23646", "SCANS": "23646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0209000000-af7510a02d856d3451c1"}, "peaks": [[151.0392, 77.0], [179.034195, 112.0], [180.041702, 116.0], [212.032806, 15.0], [387.217194, 999.0], [388.221588, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 957.669 Da; putative annotation: N/A; putative formula: C57H79N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1136.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:7562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345186", "EXTRACTSCAN": "23647", "SCANS": "23647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikl-3900000000-093952b8cd3616705577"}, "peaks": [[83.012497, 59.0], [84.044197, 39.0], [85.028198, 268.0], [87.032303, 41.0], [88.562401, 38.0], [89.023102, 707.0], [92.926697, 140.0], [95.012497, 87.0], [101.023201, 999.0], [102.3283, 35.0], [113.0233, 889.0], [119.033997, 367.0], [123.677803, 41.0], [131.034195, 488.0], [141.036499, 34.0], [143.034393, 73.0], [146.373001, 43.0], [149.0448, 220.0], [160.060699, 37.0], [161.044998, 216.0], [179.055695, 77.0], [191.055695, 581.0], [221.066498, 91.0], [233.066803, 171.0], [257.074188, 42.0], [285.7435, 36.0], [309.279999, 84.0], [318.878906, 36.0], [334.311615, 191.0], [353.109009, 56.0], [359.333191, 40.0], [376.322388, 38.0], [429.238495, 48.0], [644.598877, 251.0], [740.565979, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1102.7413 Da; putative annotation: N/A; putative formula: C77H98O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1410.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-GM_n:scan:4676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345187", "EXTRACTSCAN": "23648", "SCANS": "23648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7590000000-8bcbbc58b381bb21a02a"}, "peaks": [[87.007896, 790.0], [89.023399, 173.0], [100.039597, 121.0], [101.023399, 162.0], [113.023499, 145.0], [119.034302, 65.0], [126.054802, 65.0], [142.050201, 91.0], [143.033798, 59.0], [221.428802, 60.0], [262.091095, 86.0], [290.087708, 999.0], [291.096405, 63.0], [305.034912, 126.0], [450.717407, 66.0], [592.566772, 91.0], [789.82843, 58.0], [840.18573, 57.0], [1027.449341, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 409.2344 Da; putative annotation: N/A; putative formula: C17H36N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "602.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_RC10_01_8484:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345188", "EXTRACTSCAN": "23649", "SCANS": "23649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-1940340000-ca200edceadbbdcfa5e9"}, "peaks": [[89.023804, 175.0], [99.0075, 196.0], [103.012497, 198.0], [113.024902, 115.0], [119.038597, 145.0], [131.036804, 94.0], [145.053101, 141.0], [151.688797, 67.0], [157.015503, 129.0], [163.058807, 188.0], [163.080597, 177.0], [192.665298, 94.0], [192.692795, 82.0], [192.771606, 63.0], [193.036407, 999.0], [205.065094, 432.0], [228.5215, 93.0], [231.110001, 109.0], [247.087601, 129.0], [263.071686, 108.0], [273.104095, 216.0], [291.108185, 119.0], [376.984985, 98.0], [383.239685, 78.0], [455.288788, 86.0], [455.326691, 217.0], [469.354706, 203.0], [473.066498, 157.0], [497.325195, 246.0], [520.992981, 47.0], [525.193909, 83.0], [525.280701, 55.0], [549.251892, 98.0], [555.247375, 47.0], [573.951294, 602.0], [579.257507, 171.0], [579.756104, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 459.2377 Da; putative annotation: N/A; putative formula: C25H37N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "652.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8321:scan:387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345189", "EXTRACTSCAN": "23650", "SCANS": "23650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0900100000-4fe70f3e8889a5890526"}, "peaks": [[75.271202, 93.0], [101.022797, 313.0], [103.010201, 311.0], [131.029602, 143.0], [145.045593, 103.0], [175.024994, 98.0], [193.0354, 999.0], [259.098602, 86.0], [339.024292, 161.0], [439.318909, 281.0], [652.293579, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00118 Harman (delta mass: 43.9305 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_0_3-neg:scan:2015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345190", "EXTRACTSCAN": "23651", "SCANS": "23651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0960000000-b38458544c8f38109b3f"}, "peaks": [[87.074997, 12.0], [111.183601, 16.0], [112.0877, 11.0], [123.074303, 21.0], [125.261497, 21.0], [126.846802, 13.0], [128.993698, 28.0], [136.895996, 51.0], [150.899399, 39.0], [152.161301, 11.0], [153.106506, 15.0], [155.031204, 10.0], [163.141098, 54.0], [164.025803, 11.0], [165.2388, 31.0], [166.026306, 11.0], [167.082306, 22.0], [169.296707, 35.0], [179.124405, 54.0], [180.119202, 59.0], [181.079895, 999.0], [182.047897, 62.0], [183.084503, 21.0], [185.796906, 25.0], [195.197601, 17.0], [196.043106, 29.0], [197.200394, 53.0], [202.276596, 70.0], [203.207108, 10.0], [204.0159, 23.0], [206.070801, 21.0], [207.167892, 241.0], [208.970505, 501.0], [209.955704, 74.0], [210.819794, 41.0], [216.046204, 32.0], [218.2836, 11.0], [224.106506, 51.0], [225.179306, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 23.9957 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048162TP72_1Philic_P3b7_01_14247:scan:2443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345191", "EXTRACTSCAN": "23652", "SCANS": "23652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-4900000000-1217ff18a1448bde6eda"}, "peaks": [[36.249802, 154.0], [39.1371, 75.0], [40.019199, 275.0], [41.998501, 495.0], [43.018501, 312.0], [49.455502, 42.0], [55.425301, 42.0], [58.250401, 150.0], [88.004501, 75.0], [88.329498, 75.0], [89.014297, 225.0], [92.013802, 142.0], [96.011597, 42.0], [96.034599, 204.0], [99.009697, 670.0], [99.925797, 196.0], [101.0261, 183.0], [101.624603, 54.0], [102.034698, 158.0], [105.033897, 146.0], [106.198303, 62.0], [109.042702, 325.0], [109.370201, 208.0], [111.055801, 212.0], [111.169197, 154.0], [111.325996, 112.0], [111.390503, 71.0], [112.043404, 175.0], [114.010696, 999.0], [114.097603, 75.0], [114.799004, 92.0], [116.655899, 75.0], [119.210602, 54.0], [126.904404, 271.0], [129.019104, 770.0], [130.024597, 162.0], [137.727707, 75.0], [143.048798, 529.0], [144.556198, 50.0], [146.026398, 183.0], [146.154099, 58.0], [147.032501, 358.0], [155.048401, 241.0], [160.039703, 191.0], [160.210693, 71.0], [164.037399, 112.0], [174.015793, 483.0], [174.332397, 58.0], [174.417603, 71.0], [188.037796, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 326.3112 Da; putative annotation: N/A; putative formula: C20H42N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048163TP72_2Philic_P3b8_01_14241:scan:2757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345192", "EXTRACTSCAN": "23653", "SCANS": "23653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1290320000-a1c9461a0a2d1ffb88ae"}, "peaks": [[78.959, 286.0], [96.958702, 55.0], [96.969803, 60.0], [114.935097, 42.0], [119.017097, 98.0], [124.007202, 142.0], [128.044205, 93.0], [150.979095, 63.0], [152.994995, 82.0], [171.008804, 44.0], [201.996399, 43.0], [207.657196, 69.0], [223.003998, 47.0], [227.110596, 47.0], [241.012497, 999.0], [241.098495, 42.0], [242.015396, 201.0], [242.161301, 33.0], [258.089813, 48.0], [259.023804, 68.0], [259.0625, 44.0], [260.157593, 41.0], [261.684814, 30.0], [267.233887, 38.0], [269.248596, 474.0], [269.553894, 32.0], [271.075989, 50.0], [276.172302, 33.0], [282.059204, 32.0], [293.178009, 56.0], [315.048004, 110.0], [346.177704, 54.0], [365.613312, 51.0], [403.262299, 209.0], [404.2659, 29.0], [405.279114, 215.0], [405.707001, 41.0], [406.284912, 85.0], [408.28949, 45.0], [421.272888, 42.0], [421.3125, 71.0], [423.294189, 73.0], [459.918793, 43.0], [540.273193, 48.0], [565.309326, 68.0], [583.142273, 37.0], [583.336121, 103.0], [584.344971, 33.0], [585.303589, 92.0], [585.346191, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 598.2478 Da; putative annotation: N/A; putative formula: C24H42N10S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE:scan:1417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345193", "EXTRACTSCAN": "23654", "SCANS": "23654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-9702000000-e302a74710e834f7d3d9"}, "peaks": [[55.017799, 263.0], [58.004799, 180.0], [59.012798, 678.0], [60.503899, 149.0], [65.323196, 128.0], [71.012802, 365.0], [71.096199, 137.0], [73.028397, 541.0], [79.017799, 528.0], [83.012703, 999.0], [85.028198, 160.0], [85.999802, 207.0], [95.012703, 257.0], [97.028198, 507.0], [99.007301, 593.0], [101.0233, 409.0], [113.023102, 142.0], [115.039101, 619.0], [124.0159, 215.0], [125.023201, 588.0], [127.039101, 211.0], [133.049896, 199.0], [133.737305, 147.0], [139.038895, 424.0], [142.025208, 132.0], [157.049698, 227.0], [165.847504, 138.0], [171.005905, 160.0], [171.065201, 227.0], [175.060196, 930.0], [189.075806, 288.0], [219.049103, 147.0], [249.097, 163.0], [303.158508, 393.0], [365.145386, 679.0], [383.373108, 173.0], [393.614197, 130.0], [434.096191, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 234.1855 Da; putative annotation: N/A; putative formula: C13H22N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_9a_NEG:scan:2674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345194", "EXTRACTSCAN": "23655", "SCANS": "23655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9310100000-9deda952b7646e0981fb"}, "peaks": [[57.0336, 209.0], [59.012798, 440.0], [71.012802, 140.0], [71.049202, 86.0], [72.992302, 136.0], [73.028503, 342.0], [78.917801, 110.0], [78.958, 999.0], [79.0541, 82.0], [79.956497, 265.0], [80.915703, 112.0], [80.964203, 294.0], [81.033699, 81.0], [83.0495, 147.0], [85.028503, 166.0], [87.007797, 241.0], [87.044098, 108.0], [96.9589, 524.0], [96.968597, 210.0], [97.028397, 146.0], [97.064697, 142.0], [99.007797, 111.0], [99.044098, 106.0], [101.023201, 95.0], [109.065002, 160.0], [111.0075, 91.0], [111.0439, 123.0], [113.023499, 95.0], [113.059502, 98.0], [116.927399, 95.0], [121.065002, 124.0], [123.044197, 93.0], [123.080597, 107.0], [126.904297, 125.0], [135.0811, 90.0], [147.081299, 94.0], [163.076004, 107.0], [177.091003, 105.0], [179.071793, 99.0], [193.123795, 90.0], [205.121994, 109.0], [218.727493, 449.0], [218.754105, 131.0], [241.002197, 278.0], [243.175797, 96.0], [303.156799, 131.0], [405.230103, 179.0], [417.19281, 83.0], [449.258514, 90.0], [493.205688, 496.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 90.1234 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_097:scan:1513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345195", "EXTRACTSCAN": "23656", "SCANS": "23656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9710000000-2b1793b73989b89710d3"}, "peaks": [[55.1684, 226.0], [57.0336, 549.0], [59.012798, 999.0], [61.5672, 212.0], [70.236397, 253.0], [71.012398, 469.0], [72.991699, 662.0], [73.028198, 442.0], [83.048897, 299.0], [85.028099, 455.0], [87.008003, 681.0], [97.027496, 290.0], [99.007103, 334.0], [101.024002, 288.0], [107.1241, 268.0], [113.023804, 376.0], [115.038498, 270.0], [116.926804, 298.0], [121.065002, 260.0], [123.043404, 320.0], [149.059006, 333.0], [159.080002, 325.0], [161.0914, 315.0], [174.991501, 252.0], [175.111893, 470.0], [177.091507, 454.0], [185.096497, 477.0], [203.106598, 463.0], [209.933502, 264.0], [229.124802, 348.0], [397.123993, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 47.8711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.927000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_C_Nov_m2:scan:793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345196", "EXTRACTSCAN": "23657", "SCANS": "23657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5900000000-e6a42f04efd2c9868d0d"}, "peaks": [[59.008598, 100.0], [68.989998, 34.0], [71.0084, 117.0], [73.024803, 28.0], [74.0196, 39.0], [78.954803, 856.0], [79.953003, 23.0], [83.009804, 24.0], [83.611397, 19.0], [85.026199, 26.0], [87.006104, 300.0], [89.021599, 402.0], [90.025101, 20.0], [92.994301, 21.0], [96.968697, 118.0], [97.028397, 29.0], [99.007797, 77.0], [99.924896, 25.0], [100.013, 20.0], [101.023499, 26.0], [112.984901, 35.0], [114.054901, 89.0], [116.070801, 20.0], [117.018501, 28.0], [125.023499, 33.0], [126.001099, 92.0], [130.086105, 21.0], [130.982803, 32.0], [136.931396, 490.0], [137.059998, 23.0], [142.992004, 37.0], [152.916595, 169.0], [156.892807, 23.0], [157.010605, 40.0], [158.081497, 76.0], [158.977402, 25.0], [161.044495, 263.0], [162.998398, 23.0], [164.926193, 526.0], [168.042603, 80.0], [179.055603, 999.0], [180.059097, 120.0], [180.910507, 164.0], [180.921906, 245.0], [181.071594, 38.0], [208.106796, 20.0], [208.916199, 34.0], [211.133301, 22.0], [226.926102, 26.0], [227.1409, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 189.0408 Da; putative annotation: N/A; putative formula: C10H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:4447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345197", "EXTRACTSCAN": "23658", "SCANS": "23658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0155390000-7d93d5aa15f9af8a1a58"}, "peaks": [[89.023003, 23.0], [144.046295, 28.0], [162.056595, 72.0], [188.035095, 126.0], [206.045502, 344.0], [207.049103, 15.0], [230.055298, 20.0], [248.055099, 159.0], [260.057098, 11.0], [278.064789, 44.0], [278.075806, 28.0], [306.080505, 17.0], [308.06839, 26.0], [308.078888, 38.0], [350.085114, 19.0], [368.101288, 435.0], [369.116913, 57.0], [410.114014, 255.0], [410.142212, 20.0], [440.116913, 84.0], [470.136292, 94.0], [528.450012, 23.0], [530.154785, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 54.0107 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345198", "EXTRACTSCAN": "23659", "SCANS": "23659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vl-5950000000-4f8c8721b685b669d0ac"}, "peaks": [[54.606998, 82.0], [58.028999, 378.0], [59.012798, 217.0], [71.013, 332.0], [72.044296, 114.0], [72.992401, 568.0], [73.028397, 202.0], [75.007698, 129.0], [83.012703, 133.0], [85.028702, 143.0], [87.008102, 178.0], [89.0233, 286.0], [89.0849, 101.0], [93.033401, 128.0], [96.044701, 218.0], [98.0242, 101.0], [98.060204, 167.0], [100.039597, 507.0], [106.221703, 123.0], [108.766403, 97.0], [110.060402, 296.0], [112.039597, 164.0], [114.054901, 815.0], [124.039497, 294.0], [126.055099, 436.0], [128.070801, 209.0], [138.055496, 425.0], [139.244095, 103.0], [140.071396, 204.0], [142.050201, 877.0], [152.070801, 163.0], [154.050293, 146.0], [154.087097, 145.0], [156.066498, 180.0], [164.071701, 270.0], [170.082001, 155.0], [184.096497, 137.0], [186.076706, 429.0], [214.108902, 218.0], [216.086899, 175.0], [219.757004, 707.0], [230.103699, 244.0], [232.117493, 694.0], [258.0979, 747.0], [276.109802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_A8_439:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345199", "EXTRACTSCAN": "23660", "SCANS": "23660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0api-9530000000-3ac023bd45f81e2cfe59"}, "peaks": [[54.957001, 80.0], [55.018101, 79.0], [57.033699, 316.0], [59.013, 999.0], [65.806198, 79.0], [69.034103, 119.0], [69.782501, 76.0], [71.0131, 111.0], [71.144096, 77.0], [83.0495, 717.0], [85.028999, 240.0], [85.065201, 129.0], [87.044701, 139.0], [87.493401, 100.0], [95.049896, 257.0], [101.024101, 224.0], [107.200401, 86.0], [109.067101, 125.0], [114.935997, 402.0], [116.934402, 194.0], [117.2173, 85.0], [125.899498, 142.0], [133.429993, 94.0], [137.060394, 405.0], [138.067902, 157.0], [153.0923, 149.0], [176.950195, 121.0], [184.227295, 86.0], [214.832794, 152.0], [215.092697, 925.0], [215.111801, 140.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 236.0415 Da; putative annotation: N/A; putative formula: C14H8N2S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_90NEG:scan:2571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345200", "EXTRACTSCAN": "23661", "SCANS": "23661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-4905200000-aa05586741de4234ba56"}, "peaks": [[55.126598, 23.0], [58.033401, 20.0], [60.378799, 17.0], [61.988899, 118.0], [66.978996, 19.0], [71.014503, 32.0], [72.993698, 23.0], [75.009399, 77.0], [85.030296, 451.0], [87.009598, 58.0], [89.025101, 29.0], [95.014801, 230.0], [99.009804, 114.0], [105.992302, 18.0], [107.038696, 33.0], [113.021004, 49.0], [113.025597, 999.0], [114.192101, 20.0], [115.004898, 41.0], [117.0205, 65.0], [129.020905, 72.0], [149.049805, 60.0], [150.057602, 874.0], [151.913193, 19.0], [155.563599, 19.0], [164.073196, 23.0], [167.435898, 18.0], [172.039902, 28.0], [174.752701, 18.0], [175.026596, 210.0], [188.2453, 17.0], [189.000107, 18.0], [192.068695, 26.0], [197.996399, 21.0], [262.910614, 22.0], [326.091888, 796.0], [348.073914, 842.0], [365.049988, 75.0], [411.070404, 718.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 221.2007 Da; putative annotation: N/A; putative formula: C12H23N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301323_JF_TARA_TREC_SPE_DOM_005_Z00_PPL_3_Neg:scan:2814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345201", "EXTRACTSCAN": "23662", "SCANS": "23662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c1-9500010000-33ce0e842bdd56881dbb"}, "peaks": [[57.033501, 275.0], [59.012901, 492.0], [71.013, 112.0], [71.049202, 93.0], [72.992104, 178.0], [73.028503, 278.0], [75.007797, 93.0], [78.917702, 385.0], [78.958199, 94.0], [79.956398, 329.0], [80.915703, 324.0], [80.964203, 469.0], [83.0494, 122.0], [85.028503, 282.0], [87.007698, 173.0], [95.049301, 196.0], [96.959198, 999.0], [97.028801, 161.0], [97.064697, 107.0], [99.007896, 106.0], [99.044403, 153.0], [101.023598, 130.0], [109.0289, 97.0], [109.0653, 135.0], [111.008003, 151.0], [111.0439, 154.0], [111.080299, 116.0], [113.0233, 98.0], [113.0597, 124.0], [116.927902, 228.0], [121.065102, 115.0], [123.080498, 123.0], [125.059898, 155.0], [125.096397, 100.0], [126.904198, 352.0], [127.039902, 96.0], [135.080505, 142.0], [137.096802, 100.0], [139.074997, 97.0], [147.080902, 103.0], [151.075302, 141.0], [163.075607, 139.0], [177.055206, 101.0], [189.090897, 107.0], [220.192993, 360.0], [245.156097, 126.0], [311.589691, 94.0], [459.233398, 135.0], [477.273712, 163.0], [521.267517, 641.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 254.0586 Da; putative annotation: naringenin CollisionEnergy:102040; putative formula: C15H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345202", "EXTRACTSCAN": "23663", "SCANS": "23663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkj-6950300000-7045da9a88074d0ddcd2"}, "peaks": [[50.069599, 25.0], [57.033199, 74.0], [59.0126, 276.0], [59.410801, 30.0], [65.0019, 33.0], [66.497902, 33.0], [71.012497, 257.0], [72.9916, 62.0], [73.028, 28.0], [74.353798, 27.0], [75.007401, 232.0], [83.012497, 81.0], [85.028, 596.0], [87.007401, 144.0], [89.023003, 73.0], [91.791603, 49.0], [93.033203, 87.0], [95.012497, 103.0], [98.954697, 36.0], [99.007401, 180.0], [103.002098, 42.0], [107.012604, 103.0], [113.023003, 701.0], [115.002197, 50.0], [117.018501, 55.0], [119.048798, 412.0], [125.023399, 42.0], [128.813202, 31.0], [129.017502, 35.0], [135.0439, 693.0], [151.002502, 887.0], [175.023804, 57.0], [177.018707, 86.0], [204.114594, 126.0], [205.122299, 61.0], [227.071106, 59.0], [248.105499, 81.0], [271.038605, 25.0], [271.06189, 999.0], [271.09549, 474.0], [289.109497, 42.0], [385.126801, 41.0], [440.827087, 38.0], [447.128906, 996.0], [447.183289, 39.0], [447.229797, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 162.0313 Da; putative annotation: 4-Oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylic acid; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345203", "EXTRACTSCAN": "23664", "SCANS": "23664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-c7b47203ea8118e6617f"}, "peaks": [[50.895199, 23.0], [57.452702, 24.0], [59.012501, 60.0], [61.986801, 27.0], [62.028599, 24.0], [64.146301, 21.0], [65.677299, 24.0], [69.442802, 22.0], [69.6101, 23.0], [71.012497, 67.0], [72.9916, 38.0], [74.023499, 25.0], [75.158699, 23.0], [78.957497, 107.0], [89.023003, 58.0], [91.801903, 71.0], [96.958504, 28.0], [96.968201, 354.0], [101.022903, 45.0], [109.027702, 26.0], [113.0233, 41.0], [113.033997, 27.0], [116.925797, 28.0], [117.033501, 54.0], [119.0336, 26.0], [121.510201, 27.0], [127.049896, 24.0], [128.034195, 32.0], [133.028107, 44.0], [135.0439, 492.0], [152.396698, 24.0], [161.023193, 462.0], [167.701096, 25.0], [177.055206, 35.0], [179.022202, 16.0], [179.033905, 999.0], [179.050293, 38.0], [193.048401, 28.0], [203.034302, 59.0], [221.044998, 34.0], [229.642807, 27.0], [279.699585, 24.0], [281.066895, 31.0], [321.859589, 27.0], [341.087585, 80.0], [409.226501, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 110.0152 Da; putative annotation: N/A; putative formula: C9H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S3_W1:scan:877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345204", "EXTRACTSCAN": "23665", "SCANS": "23665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-4900000000-46b30eebcdc35b5ebd31"}, "peaks": [[59.014599, 999.0], [71.013702, 704.0], [83.050201, 339.0], [89.025398, 351.0], [91.058998, 177.0], [101.032204, 747.0], [113.061203, 593.0], [115.023598, 199.0], [127.022202, 628.0], [127.0411, 209.0], [145.032196, 671.0], [154.050003, 461.0], [154.983002, 925.0], [156.990295, 698.0], [165.056702, 239.0], [321.104187, 499.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 234.1257 Da; putative annotation: N/A; putative formula: C14H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345205", "EXTRACTSCAN": "23666", "SCANS": "23666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044r-9871300000-cb61cbc4712572acc92b"}, "peaks": [[57.033699, 326.0], [59.012901, 779.0], [71.012802, 266.0], [72.991997, 623.0], [73.028397, 635.0], [75.008003, 240.0], [85.028503, 390.0], [87.007797, 549.0], [87.044296, 255.0], [95.049202, 254.0], [97.028503, 366.0], [99.044098, 295.0], [109.028397, 268.0], [109.064903, 256.0], [111.044296, 371.0], [113.023499, 336.0], [113.059898, 226.0], [121.064796, 245.0], [123.044403, 296.0], [135.044296, 250.0], [135.080597, 225.0], [137.060196, 385.0], [141.055405, 245.0], [149.059799, 232.0], [151.075897, 305.0], [153.054794, 208.0], [163.075394, 283.0], [187.075806, 298.0], [189.091995, 299.0], [191.071198, 247.0], [201.091095, 212.0], [203.106201, 246.0], [215.107407, 240.0], [217.087296, 219.0], [217.122498, 226.0], [219.102097, 297.0], [219.185303, 712.0], [229.123199, 279.0], [231.102493, 281.0], [233.117905, 239.0], [245.117294, 217.0], [247.134796, 285.0], [261.113708, 213.0], [273.114288, 219.0], [273.149597, 234.0], [303.16391, 208.0], [365.1633, 532.0], [393.161407, 216.0], [411.127014, 708.0], [411.175598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 274.011 Da; putative annotation: N/A; putative formula: C8H11N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:6985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345206", "EXTRACTSCAN": "23667", "SCANS": "23667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v6s-2940000000-233c187c9f64c979380c"}, "peaks": [[59.013, 160.0], [71.0131, 169.0], [73.028801, 96.0], [81.8881, 40.0], [85.028999, 57.0], [87.008102, 44.0], [89.023903, 324.0], [91.913696, 69.0], [97.029099, 67.0], [101.024101, 999.0], [101.060799, 42.0], [113.024399, 127.0], [119.034897, 94.0], [123.008698, 144.0], [124.016403, 174.0], [125.0243, 540.0], [131.034897, 43.0], [131.071396, 137.0], [134.942795, 43.0], [139.039795, 131.0], [143.034607, 63.0], [151.003403, 129.0], [161.045502, 63.0], [168.006302, 87.0], [169.014008, 658.0], [175.0401, 46.0], [179.034897, 41.0], [179.056, 55.0], [183.029907, 125.0], [189.018799, 60.0], [190.027298, 53.0], [191.034607, 89.0], [203.034698, 70.0], [217.014297, 90.0], [221.225296, 46.0], [238.394806, 49.0], [245.009201, 96.0], [247.024704, 698.0], [248.028305, 85.0], [249.040604, 84.0], [259.023804, 43.0], [273.003815, 396.0], [274.008209, 91.0], [275.019897, 168.0], [291.014801, 158.0], [300.99881, 147.0], [326.564087, 40.0], [384.61731, 44.0], [425.882202, 45.0], [453.102112, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 132.0418 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:10749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345207", "EXTRACTSCAN": "23668", "SCANS": "23668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-4239700000-8ab0fc1985c641e3b2e3"}, "peaks": [[55.017899, 10.0], [59.013, 206.0], [71.0131, 123.0], [73.028801, 33.0], [83.049698, 21.0], [85.028999, 35.0], [89.023903, 184.0], [90.027397, 13.0], [91.914803, 12.0], [101.024101, 39.0], [108.0215, 58.0], [121.029404, 30.0], [122.036903, 42.0], [123.044998, 18.0], [137.060501, 10.0], [174.955902, 96.0], [176.922195, 13.0], [189.091599, 10.0], [205.087097, 22.0], [227.069, 10.0], [242.943298, 18.0], [295.023987, 22.0], [296.031311, 11.0], [297.149414, 254.0], [297.1651, 18.0], [298.152588, 63.0], [300.0271, 23.0], [301.035004, 38.0], [302.037994, 11.0], [311.128998, 25.0], [312.133392, 13.0], [315.160095, 827.0], [316.145203, 13.0], [316.163391, 225.0], [317.166199, 13.0], [327.21759, 19.0], [333.111206, 25.0], [447.071503, 31.0], [447.201904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 269.1627 Da; putative annotation: N/A; putative formula: C14H23NO4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_H10:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345208", "EXTRACTSCAN": "23669", "SCANS": "23669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kni-9501000000-a758392cd7e023bbe2a0"}, "peaks": [[50.317699, 283.0], [53.736, 266.0], [59.0131, 999.0], [66.410004, 296.0], [71.013496, 584.0], [73.029099, 448.0], [84.754997, 358.0], [85.028999, 464.0], [87.542, 378.0], [99.044899, 433.0], [101.024498, 753.0], [105.375999, 345.0], [108.621803, 312.0], [128.179703, 352.0], [130.613998, 400.0], [161.045105, 383.0], [172.107697, 398.0], [387.202789, 600.0], [430.209686, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 288.1367 Da; putative annotation: N/A; putative formula: C10H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345209", "EXTRACTSCAN": "23670", "SCANS": "23670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9820000000-187b1403418d195add70"}, "peaks": [[57.033501, 455.0], [59.012699, 960.0], [69.033203, 241.0], [71.012901, 392.0], [72.991997, 999.0], [73.028297, 936.0], [75.0075, 524.0], [80.915703, 244.0], [83.049202, 396.0], [85.028297, 643.0], [87.007698, 741.0], [87.044098, 309.0], [97.028297, 659.0], [99.043999, 525.0], [101.023598, 431.0], [109.028198, 433.0], [111.043503, 409.0], [112.984299, 379.0], [113.022903, 286.0], [113.0597, 265.0], [115.0392, 278.0], [116.928101, 336.0], [121.064796, 322.0], [123.0439, 352.0], [125.023201, 310.0], [125.058899, 323.0], [127.039001, 300.0], [137.059799, 398.0], [139.038895, 243.0], [149.060303, 259.0], [151.076096, 305.0], [160.841202, 351.0], [163.076096, 333.0], [165.055206, 292.0], [177.091705, 246.0], [191.070099, 256.0], [191.107803, 255.0], [193.085907, 280.0], [219.101898, 348.0], [231.102203, 298.0], [241.124207, 299.0], [243.1026, 245.0], [261.112305, 280.0], [285.116089, 289.0], [285.148499, 265.0], [287.127899, 248.0], [301.143799, 252.0], [303.126404, 284.0], [315.125885, 245.0], [421.190186, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 126.1062 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345210", "EXTRACTSCAN": "23671", "SCANS": "23671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kl-6930000000-250bbfdee53acaa99751"}, "peaks": [[59.012798, 677.0], [71.012802, 999.0], [77.701599, 180.0], [87.007599, 216.0], [89.023399, 820.0], [91.930099, 409.0], [113.023201, 759.0], [115.874901, 205.0], [116.071198, 226.0], [121.076599, 448.0], [125.023399, 291.0], [130.668198, 200.0], [143.034607, 508.0], [155.0336, 302.0], [161.045197, 960.0], [185.0448, 242.0], [193.742798, 237.0], [201.021194, 321.0], [215.129898, 745.0], [237.061401, 543.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 199.0842 Da; putative annotation: N/A; putative formula: C9H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345211", "EXTRACTSCAN": "23672", "SCANS": "23672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-4911000000-17db82e5c21cccb91d10"}, "peaks": [[59.012699, 272.0], [65.328499, 57.0], [67.799004, 68.0], [71.012703, 155.0], [72.991798, 68.0], [73.028099, 71.0], [74.023499, 87.0], [80.0942, 66.0], [85.028198, 81.0], [89.023201, 270.0], [99.0075, 143.0], [101.023598, 82.0], [113.022903, 74.0], [126.959, 62.0], [128.0345, 150.0], [129.018204, 269.0], [146.200897, 67.0], [152.106705, 182.0], [154.086105, 88.0], [164.037598, 91.0], [166.033905, 81.0], [170.081299, 86.0], [170.118195, 128.0], [177.039795, 522.0], [182.120102, 80.0], [198.076706, 999.0], [214.070206, 78.0], [221.537506, 89.0], [221.656494, 63.0], [230.505997, 64.0], [230.623001, 66.0], [266.151215, 187.0], [302.13501, 116.0], [358.145386, 67.0], [376.124786, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 140.0588 Da; putative annotation: N/A; putative formula: C6H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:4826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345212", "EXTRACTSCAN": "23673", "SCANS": "23673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9600000000-c96d64ae4d2088b27a60"}, "peaks": [[59.013199, 95.0], [59.013401, 135.0], [59.013599, 117.0], [71.013, 196.0], [71.013199, 378.0], [71.013496, 561.0], [71.013802, 525.0], [71.014099, 326.0], [71.014397, 142.0], [73.029404, 80.0], [80.037498, 124.0], [80.037804, 177.0], [80.0382, 156.0], [80.038498, 95.0], [82.016602, 71.0], [82.016998, 115.0], [82.017303, 128.0], [82.0177, 88.0], [89.023903, 86.0], [89.0243, 133.0], [89.024696, 130.0], [89.025101, 82.0], [95.060204, 161.0], [95.0606, 412.0], [95.061096, 685.0], [95.061501, 818.0], [95.061996, 593.0], [95.062401, 327.0], [95.062798, 97.0], [97.029198, 82.0], [97.029701, 81.0], [101.023399, 93.0], [101.023804, 164.0], [101.0243, 220.0], [101.024803, 177.0], [101.025299, 104.0], [112.027199, 73.0], [112.027802, 95.0], [112.028297, 74.0], [121.039902, 117.0], [121.040497, 172.0], [121.041199, 158.0], [121.041801, 97.0], [139.048904, 140.0], [139.049698, 422.0], [139.050507, 742.0], [139.0513, 999.0], [139.052002, 811.0], [139.052795, 480.0], [139.053604, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 25.4995 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:3477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345213", "EXTRACTSCAN": "23674", "SCANS": "23674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9300000000-1c90c464b8ee78abee9a"}, "peaks": [[57.033501, 90.0], [57.033901, 134.0], [57.034302, 124.0], [57.034698, 76.0], [59.012402, 59.0], [59.012901, 105.0], [59.013302, 138.0], [59.013699, 108.0], [59.014198, 62.0], [71.012199, 54.0], [71.012802, 101.0], [71.013298, 143.0], [71.013901, 125.0], [71.014503, 76.0], [72.9925, 58.0], [72.993103, 61.0], [75.0075, 105.0], [75.008102, 169.0], [75.008797, 176.0], [75.009399, 114.0], [79.955101, 129.0], [79.955803, 415.0], [79.956398, 737.0], [79.9571, 999.0], [79.957802, 816.0], [79.958504, 485.0], [79.959198, 178.0], [85.028198, 112.0], [85.028999, 177.0], [85.029701, 178.0], [85.030502, 115.0], [85.031197, 56.0], [111.008003, 65.0], [111.009102, 76.0], [129.016403, 86.0], [129.017807, 156.0], [129.019104, 216.0], [129.020493, 182.0], [129.021896, 109.0], [146.044296, 83.0], [146.046005, 104.0], [146.047699, 77.0], [147.025208, 75.0], [147.026901, 205.0], [147.028595, 346.0], [147.030304, 421.0], [147.031998, 309.0], [147.033707, 173.0], [191.019806, 69.0], [191.022293, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(6-Hydroxy-1,2-dihydro-5-acenaphthylenyl)ethanone (delta mass: 60.028 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:4486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345214", "EXTRACTSCAN": "23675", "SCANS": "23675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4690000000-8ee53150cce4d4e3c40d"}, "peaks": [[54.496498, 70.0], [56.148102, 62.0], [59.23, 63.0], [60.575001, 59.0], [75.442101, 70.0], [78.956001, 120.0], [80.3573, 63.0], [80.477997, 66.0], [81.416901, 74.0], [86.115898, 68.0], [95.0168, 488.0], [96.000603, 234.0], [96.959999, 614.0], [102.738403, 84.0], [102.812202, 68.0], [110.382301, 68.0], [112.047798, 94.0], [112.051598, 539.0], [114.056099, 109.0], [131.082397, 457.0], [156.041397, 184.0], [156.078094, 483.0], [166.377502, 72.0], [173.104401, 254.0], [184.011993, 78.0], [185.093002, 253.0], [187.616302, 73.0], [203.733994, 76.0], [210.088501, 741.0], [211.072403, 999.0], [227.114899, 738.0], [228.098801, 95.0], [229.083206, 488.0], [253.093597, 172.0], [271.104889, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 120.0578 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_68:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345215", "EXTRACTSCAN": "23676", "SCANS": "23676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-7910000000-93a587eb3bd6fba7b598"}, "peaks": [[57.034, 945.0], [59.013199, 999.0], [71.013397, 380.0], [72.992599, 904.0], [73.029099, 514.0], [79.956902, 446.0], [80.964897, 462.0], [83.049698, 280.0], [85.029198, 517.0], [87.008202, 740.0], [87.045097, 237.0], [94.980797, 269.0], [95.049797, 533.0], [96.959801, 329.0], [97.029198, 316.0], [97.065399, 322.0], [99.045097, 281.0], [101.0243, 307.0], [107.049698, 373.0], [109.0653, 382.0], [111.044502, 576.0], [111.081398, 254.0], [113.023697, 274.0], [113.060501, 252.0], [121.065201, 583.0], [123.044601, 329.0], [123.0812, 481.0], [125.060799, 426.0], [132.503799, 244.0], [135.044998, 261.0], [135.080994, 713.0], [137.059906, 547.0], [137.096802, 505.0], [143.257904, 226.0], [144.285202, 234.0], [149.060806, 320.0], [151.076599, 504.0], [161.096405, 311.0], [163.076096, 884.0], [163.112503, 786.0], [181.123703, 259.0], [189.091797, 514.0], [198.782898, 243.0], [207.065704, 276.0], [207.102203, 456.0], [218.643906, 225.0], [225.112198, 252.0], [251.090393, 328.0], [269.104706, 232.0], [313.096008, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100903 D-(+)-Melezitose|Glc(alpha1-3)Fruf(beta2-1alpha)Glc|Melizitose|O-alpha-D-Glucopyranosyl-(1-3)-beta-D-fructofuranosyl-alpha-D-glucopyranoside (delta mass: 32.0316 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_39_Col_FR_3h_5ul_ddms2:scan:3474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345216", "EXTRACTSCAN": "23677", "SCANS": "23677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kai-6931120000-f3422fbaaf2dc336ee60"}, "peaks": [[54.544998, 91.0], [56.088699, 86.0], [59.012699, 790.0], [59.551201, 83.0], [61.289101, 82.0], [71.012703, 334.0], [79.844002, 79.0], [83.255699, 92.0], [89.023399, 181.0], [94.027702, 87.0], [95.950996, 140.0], [96.959, 300.0], [98.936096, 83.0], [99.147697, 79.0], [100.210197, 75.0], [101.023201, 155.0], [104.022301, 102.0], [104.0494, 118.0], [106.065102, 106.0], [108.044098, 110.0], [110.6577, 81.0], [113.023201, 161.0], [130.406906, 82.0], [132.044403, 924.0], [134.060104, 718.0], [139.692902, 82.0], [140.026794, 78.0], [159.368393, 87.0], [176.0345, 138.0], [190.050095, 110.0], [193.123199, 89.0], [197.902206, 113.0], [218.802399, 89.0], [222.704407, 101.0], [232.960205, 78.0], [241.111496, 82.0], [251.118195, 117.0], [255.113098, 97.0], [279.113098, 428.0], [285.845093, 99.0], [295.108185, 130.0], [299.717499, 90.0], [314.124512, 116.0], [323.103302, 186.0], [335.104095, 91.0], [394.032013, 87.0], [402.615387, 88.0], [458.269287, 91.0], [459.176514, 336.0], [503.166107, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 218.0063 Da; putative annotation: N/A; putative formula: C7H6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0234_1:scan:4793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345217", "EXTRACTSCAN": "23678", "SCANS": "23678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-66e10c4c836c46d10aa2"}, "peaks": [[52.704201, 22.0], [57.033298, 98.0], [57.654499, 26.0], [58.877499, 23.0], [59.0126, 40.0], [64.146301, 28.0], [66.046204, 24.0], [74.303703, 28.0], [74.863098, 28.0], [79.757103, 27.0], [82.829102, 26.0], [83.569901, 25.0], [85.028297, 36.0], [86.023598, 31.0], [99.0075, 35.0], [107.4356, 29.0], [114.018402, 70.0], [117.6446, 29.0], [129.013306, 32.0], [129.018295, 331.0], [147.029007, 999.0], [148.031998, 27.0], [176.722198, 27.0], [191.019104, 439.0], [191.996002, 28.0], [264.428406, 26.0], [310.582794, 26.0], [320.137299, 27.0], [352.052185, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 17.054 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_25_3-neg:scan:6687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345218", "EXTRACTSCAN": "23679", "SCANS": "23679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0169000000-387b35429c2d0fd2f447"}, "peaks": [[115.028198, 32.0], [126.994698, 17.0], [129.022598, 20.0], [143.053101, 15.0], [162.960999, 21.0], [165.030899, 29.0], [174.030807, 20.0], [185.189102, 28.0], [187.112, 36.0], [190.151306, 18.0], [197.142197, 23.0], [199.285599, 18.0], [202.101898, 30.0], [203.144196, 37.0], [227.273499, 15.0], [230.188705, 25.0], [231.098999, 15.0], [235.085495, 22.0], [241.097198, 21.0], [242.275101, 24.0], [247.130402, 23.0], [253.109406, 86.0], [254.244705, 16.0], [261.212097, 33.0], [262.295685, 21.0], [267.328003, 18.0], [271.095093, 50.0], [273.114288, 65.0], [274.125885, 23.0], [275.189087, 100.0], [279.151886, 53.0], [286.187988, 35.0], [287.18399, 42.0], [289.139709, 113.0], [290.195892, 17.0], [295.120392, 28.0], [296.196289, 78.0], [297.23291, 176.0], [299.138214, 17.0], [300.761108, 19.0], [303.218811, 35.0], [305.22821, 88.0], [311.053802, 35.0], [312.268097, 24.0], [313.316589, 49.0], [314.187988, 361.0], [315.162109, 999.0], [316.150208, 60.0], [323.773193, 19.0], [332.30719, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 102.0321 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_091:scan:536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345219", "EXTRACTSCAN": "23680", "SCANS": "23680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvi-9430000000-5c74c0dd184ce649d6c7"}, "peaks": [[59.012699, 541.0], [71.012901, 419.0], [75.0075, 892.0], [85.027901, 533.0], [87.0084, 225.0], [92.933701, 174.0], [97.150299, 171.0], [101.022003, 235.0], [102.947098, 262.0], [113.022697, 905.0], [131.033005, 225.0], [207.0495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydrocurcumin (delta mass: 146.0218 Da; putative annotation: N/A; putative formula: C5H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A3_RA3_01_3149:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345220", "EXTRACTSCAN": "23681", "SCANS": "23681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0419100000-ea9e1abd950fa83a38be"}, "peaks": [[137.021805, 637.0], [176.781097, 444.0], [177.058807, 478.0], [193.0513, 788.0], [222.910995, 503.0], [253.115005, 435.0], [337.141998, 573.0], [339.126709, 579.0], [367.117096, 686.0], [367.154785, 999.0], [369.108398, 515.0], [371.140991, 585.0], [381.135986, 680.0], [429.158691, 524.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val-Phe (delta mass: 17.9664 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:7195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345221", "EXTRACTSCAN": "23682", "SCANS": "23682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0359000000-b5411a30dc56e306a879"}, "peaks": [[99.020599, 10.0], [103.054398, 13.0], [127.0504, 48.0], [130.088501, 10.0], [147.0448, 55.0], [164.071503, 181.0], [165.055893, 45.0], [165.102997, 22.0], [166.083496, 40.0], [181.096603, 21.0], [199.179092, 17.0], [203.077698, 18.0], [208.108505, 481.0], [209.0952, 118.0], [219.149307, 26.0], [226.118103, 103.0], [231.112701, 37.0], [256.207001, 15.0], [287.131714, 23.0], [312.171814, 22.0], [330.183014, 243.0], [372.212402, 28.0], [372.974792, 26.0], [374.174805, 999.0], [410.115601, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 72.0213 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B5:scan:871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345222", "EXTRACTSCAN": "23683", "SCANS": "23683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-8489000000-6af8d1eea2d31b72f93c"}, "peaks": [[51.897202, 46.0], [52.315399, 47.0], [55.433498, 50.0], [57.185398, 47.0], [57.250198, 41.0], [59.0131, 75.0], [65.981003, 50.0], [71.013298, 339.0], [73.028999, 212.0], [80.369598, 54.0], [85.029297, 460.0], [113.024498, 128.0], [121.812302, 51.0], [127.039703, 286.0], [129.019897, 97.0], [133.196106, 65.0], [135.875504, 62.0], [199.076996, 59.0], [211.076599, 127.0], [239.073105, 59.0], [243.067596, 99.0], [257.082886, 206.0], [265.039093, 61.0], [269.081787, 412.0], [270.091095, 95.0], [271.0979, 231.0], [283.099213, 65.0], [341.103302, 514.0], [343.118805, 999.0], [415.141815, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 272.142 Da; putative annotation: N/A; putative formula: C10H20N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_062:scan:3622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345223", "EXTRACTSCAN": "23684", "SCANS": "23684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-3dd7fb86692a5ac8ee93"}, "peaks": [[57.034199, 698.0], [59.013599, 999.0], [63.240799, 169.0], [71.014198, 226.0], [71.050003, 187.0], [72.992798, 298.0], [73.029297, 626.0], [83.050102, 289.0], [85.029198, 169.0], [87.009201, 276.0], [87.045197, 227.0], [96.959999, 512.0], [97.029297, 181.0], [97.065498, 260.0], [111.044403, 213.0], [111.241798, 169.0], [113.023804, 200.0], [115.040001, 202.0], [118.658699, 162.0], [121.701202, 163.0], [125.059898, 182.0], [126.905403, 668.0], [139.076004, 231.0], [241.166397, 177.0], [361.196808, 262.0], [405.190613, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sotalol (delta mass: 54.0737 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Cal04_48hr_5_PLipid_065_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345224", "EXTRACTSCAN": "23685", "SCANS": "23685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0191000000-65487e2c535b64a0908d"}, "peaks": [[151.104202, 241.0], [183.039093, 318.0], [236.877304, 147.0], [240.2565, 697.0], [242.921097, 470.0], [271.120087, 999.0], [272.179504, 607.0], [307.184387, 458.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 279.3389 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.426000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep1:scan:4896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345225", "EXTRACTSCAN": "23686", "SCANS": "23686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090100000-58bc02705f9b7a499e9c"}, "peaks": [[73.029404, 19.0], [73.170799, 12.0], [97.3246, 12.0], [127.871201, 13.0], [129.488403, 13.0], [145.694305, 12.0], [152.341507, 14.0], [202.068497, 11.0], [202.078705, 999.0], [203.082596, 103.0], [372.765411, 13.0], [423.386292, 87.0], [430.749512, 13.0], [463.4151, 27.0], [481.387299, 14.0], [481.425415, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 18.0185 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:3444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345226", "EXTRACTSCAN": "23687", "SCANS": "23687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0659000000-c90247073278173f4e6d"}, "peaks": [[74.0243, 48.0], [112.0411, 15.0], [127.051201, 89.0], [128.036407, 156.0], [143.083298, 11.0], [145.095901, 34.0], [153.099304, 11.0], [159.076294, 35.0], [161.091599, 596.0], [184.073502, 95.0], [185.059402, 107.0], [195.083405, 52.0], [202.156097, 26.0], [210.120804, 27.0], [211.109406, 40.0], [226.113998, 112.0], [227.113007, 42.0], [228.138107, 70.0], [254.114395, 385.0], [272.124207, 15.0], [282.112488, 133.0], [299.128387, 32.0], [299.141693, 80.0], [312.122711, 98.0], [329.144714, 999.0], [347.158203, 414.0], [347.183289, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 352.1354 Da; putative annotation: N/A; putative formula: C19H28S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_5_HILICneg:scan:13105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345227", "EXTRACTSCAN": "23688", "SCANS": "23688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8931207000-c520e47a513759cc99b5"}, "peaks": [[55.074799, 196.0], [58.135799, 193.0], [59.013901, 234.0], [65.080498, 220.0], [89.0242, 371.0], [101.025597, 302.0], [113.026001, 233.0], [161.045303, 252.0], [172.682602, 202.0], [179.056107, 259.0], [244.343506, 213.0], [254.725601, 210.0], [369.145905, 245.0], [422.307404, 194.0], [440.462799, 194.0], [693.233521, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 220.8353 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.891000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345228", "EXTRACTSCAN": "23689", "SCANS": "23689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-8900000000-f9784b4c1baf0e17de8b"}, "peaks": [[57.030701, 43.0], [57.973801, 677.0], [59.009899, 343.0], [61.9851, 50.0], [68.997597, 43.0], [71.008301, 151.0], [72.016098, 50.0], [73.028603, 50.0], [83.010101, 43.0], [85.029999, 201.0], [85.6922, 43.0], [86.026901, 101.0], [87.008598, 101.0], [89.021797, 765.0], [90.023102, 101.0], [91.720497, 43.0], [97.026802, 50.0], [98.057999, 43.0], [99.006699, 50.0], [100.038498, 101.0], [101.020699, 151.0], [102.021797, 50.0], [112.050003, 43.0], [113.020599, 999.0], [113.866302, 43.0], [114.025299, 252.0], [115.036003, 50.0], [117.016098, 43.0], [119.0345, 151.0], [120.040901, 101.0], [141.014206, 101.0], [142.052505, 101.0], [143.024002, 50.0], [144.037598, 43.0], [148.589905, 43.0], [149.042496, 50.0], [150.0513, 43.0], [159.032196, 50.0], [160.029694, 50.0], [161.042892, 101.0], [162.041397, 50.0], [164.272797, 43.0], [164.427704, 43.0], [179.049606, 329.0], [180.062698, 101.0], [221.071106, 50.0], [226.067993, 101.0], [263.07959, 43.0], [293.078003, 43.0], [340.080597, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 183.1148 Da; putative annotation: N/A; putative formula: C12H13N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345229", "EXTRACTSCAN": "23690", "SCANS": "23690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1094000000-3006d076a336d1c1ca6e"}, "peaks": [[59.013901, 17.0], [64.497902, 11.0], [65.852997, 12.0], [73.029404, 23.0], [81.280899, 11.0], [82.694199, 13.0], [90.515503, 13.0], [95.050301, 15.0], [99.560898, 14.0], [122.367401, 14.0], [180.886703, 13.0], [202.078705, 999.0], [203.082306, 138.0], [214.3564, 13.0], [309.186493, 19.0], [341.176514, 18.0], [341.585297, 14.0], [349.166412, 15.0], [364.984192, 18.0], [367.191406, 26.0], [384.993408, 24.0], [385.170288, 23.0], [385.202087, 337.0], [385.233887, 20.0], [385.261108, 49.0], [385.292786, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 298.0988 Da; putative annotation: N/A; putative formula: C13H18N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_05:scan:3692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345230", "EXTRACTSCAN": "23691", "SCANS": "23691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0400120950-ad813259986d5b662c63"}, "peaks": [[59.0135, 119.0], [101.0252, 104.0], [143.031799, 309.0], [179.052094, 450.0], [341.111908, 191.0], [485.15921, 342.0], [503.158508, 464.0], [761.249817, 927.0], [761.575012, 999.0], [801.275024, 146.0], [801.314697, 439.0], [801.406921, 586.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 20.0158 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E12_696:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345231", "EXTRACTSCAN": "23692", "SCANS": "23692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdj-0940000000-a5a9e8ea7885ac56747d"}, "peaks": [[76.9692, 18.0], [78.965103, 28.0], [94.980202, 36.0], [96.975899, 55.0], [98.971497, 39.0], [100.967201, 629.0], [100.974098, 11.0], [118.9804, 54.0], [120.976097, 15.0], [120.996201, 15.0], [134.991898, 16.0], [144.996597, 25.0], [156.995895, 15.0], [175.006607, 704.0], [195.012802, 664.0], [215.019302, 999.0], [235.025497, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 298.2784 Da; putative annotation: N/A; putative formula: C19H39P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048153TP36_1Philic_P3A10_01_14242:scan:2762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345232", "EXTRACTSCAN": "23693", "SCANS": "23693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dl-5894050000-dc6fc5314c7a1fb6c91a"}, "peaks": [[34.9692, 123.0], [39.289799, 44.0], [78.958702, 612.0], [79.262299, 42.0], [95.038399, 117.0], [96.923103, 42.0], [96.969597, 176.0], [124.007004, 999.0], [124.430199, 89.0], [125.218803, 50.0], [128.018997, 67.0], [134.985397, 115.0], [142.0616, 54.0], [152.9953, 91.0], [153.513901, 87.0], [165.980698, 109.0], [184.067093, 48.0], [239.202194, 117.0], [241.013107, 947.0], [241.219101, 75.0], [241.623093, 44.0], [241.744705, 77.0], [241.9953, 42.0], [242.203598, 40.0], [242.725204, 42.0], [254.981094, 103.0], [259.02121, 212.0], [271.003601, 159.0], [271.0737, 48.0], [343.196503, 137.0], [377.2453, 222.0], [377.377014, 44.0], [377.677887, 54.0], [378.089294, 42.0], [378.247803, 349.0], [378.415314, 42.0], [395.260315, 83.0], [396.009705, 65.0], [411.984802, 46.0], [452.963898, 50.0], [512.277222, 61.0], [513.132385, 63.0], [515.149902, 57.0], [515.257874, 42.0], [517.290283, 81.0], [556.061707, 48.0], [557.228088, 46.0], [557.311279, 636.0], [557.564026, 59.0], [557.765198, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 154.0996 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G1:scan:626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345233", "EXTRACTSCAN": "23694", "SCANS": "23694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9470000000-ebf3928924c12f20ce17"}, "peaks": [[55.5564, 73.0], [56.248501, 61.0], [57.033699, 112.0], [59.011101, 69.0], [59.013302, 748.0], [65.025299, 70.0], [66.208099, 85.0], [73.028999, 90.0], [81.727303, 71.0], [83.049896, 74.0], [85.029099, 102.0], [87.0448, 151.0], [93.808098, 76.0], [97.029297, 165.0], [99.044998, 75.0], [115.040001, 392.0], [125.060204, 82.0], [127.076698, 79.0], [137.097, 78.0], [138.4879, 76.0], [153.093002, 94.0], [154.1978, 79.0], [165.554901, 87.0], [206.165207, 93.0], [227.130295, 235.0], [259.648193, 82.0], [265.830688, 88.0], [269.140686, 103.0], [272.472198, 83.0], [287.149902, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 158.0004 Da; putative annotation: N/A; putative formula: C9H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:1826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345234", "EXTRACTSCAN": "23695", "SCANS": "23695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5902000000-10b17d8f3f8471b13c9d"}, "peaks": [[59.0126, 206.0], [60.0518, 93.0], [62.578602, 100.0], [64.586601, 90.0], [69.033501, 111.0], [71.012604, 387.0], [71.113701, 190.0], [72.677498, 116.0], [79.556396, 101.0], [79.955902, 130.0], [80.963898, 223.0], [83.012497, 192.0], [83.049004, 107.0], [85.653503, 99.0], [95.012604, 96.0], [96.958801, 407.0], [97.919899, 116.0], [99.007797, 189.0], [101.023102, 244.0], [104.340103, 101.0], [106.767998, 87.0], [108.020302, 195.0], [113.0233, 128.0], [115.037903, 122.0], [121.028099, 220.0], [127.002502, 879.0], [131.048996, 100.0], [135.042999, 139.0], [136.015198, 871.0], [151.038803, 693.0], [153.018295, 142.0], [159.055405, 140.0], [181.070801, 999.0], [251.058395, 107.0], [339.036011, 242.0], [339.074005, 665.0], [339.111694, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 351.1222 Da; putative annotation: N/A; putative formula: C19H17N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:3547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345235", "EXTRACTSCAN": "23696", "SCANS": "23696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-3982100000-23dd6f4f0379f3ea0866"}, "peaks": [[67.287498, 214.0], [71.011703, 214.0], [89.022903, 749.0], [100.003098, 214.0], [101.030296, 250.0], [118.695503, 214.0], [119.030998, 500.0], [119.479202, 214.0], [142.045395, 250.0], [143.0336, 250.0], [149.042007, 214.0], [161.038895, 250.0], [168.985199, 214.0], [179.052795, 500.0], [189.0327, 214.0], [190.653397, 214.0], [207.047104, 214.0], [220.080994, 500.0], [221.061996, 214.0], [223.0914, 214.0], [246.966599, 214.0], [252.103699, 214.0], [256.057495, 999.0], [275.947205, 214.0], [291.069, 500.0], [309.173615, 749.0], [376.108704, 214.0], [458.873505, 214.0], [477.157196, 214.0], [530.4776, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 103.071 Da; putative annotation: N/A; putative formula: C3H9N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345236", "EXTRACTSCAN": "23697", "SCANS": "23697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-4960000000-5a82757c2a0a904261b5"}, "peaks": [[61.0014, 40.0], [66.845299, 49.0], [70.750702, 45.0], [71.012802, 138.0], [72.016197, 50.0], [75.007698, 191.0], [84.319504, 49.0], [95.268898, 48.0], [97.028603, 48.0], [98.987999, 51.0], [99.007698, 138.0], [100.011101, 64.0], [101.059799, 286.0], [102.063004, 198.0], [103.9189, 63.0], [129.018295, 296.0], [130.021698, 136.0], [150.054199, 48.0], [156.414902, 48.0], [159.028793, 77.0], [164.070694, 66.0], [177.039703, 200.0], [178.043304, 159.0], [218.713699, 47.0], [244.089798, 59.0], [269.096313, 49.0], [276.03241, 54.0], [279.857086, 64.0], [280.111786, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 12.9845 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-15V:scan:24936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345237", "EXTRACTSCAN": "23698", "SCANS": "23698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-ee52759516fd80536f87"}, "peaks": [[59.020302, 38.0], [71.017403, 63.0], [71.026497, 42.0], [89.027496, 112.0], [101.024399, 200.0], [113.024597, 62.0], [117.038498, 36.0], [133.033203, 271.0], [134.038696, 125.0], [143.040802, 158.0], [149.059402, 40.0], [152.914307, 61.0], [152.920807, 225.0], [161.022598, 63.0], [161.034393, 42.0], [161.047806, 234.0], [174.912003, 270.0], [174.942993, 44.0], [177.0224, 154.0], [178.023407, 88.0], [178.037292, 44.0], [192.044693, 999.0], [192.065399, 436.0], [192.084305, 69.0], [192.100403, 46.0], [192.110001, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 134.0731 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345238", "EXTRACTSCAN": "23699", "SCANS": "23699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-6930000000-70eaf280bf102019e6a0"}, "peaks": [[49.163898, 100.0], [50.241699, 103.0], [57.034401, 113.0], [59.013699, 355.0], [67.018799, 206.0], [69.034401, 434.0], [71.013603, 733.0], [73.029297, 152.0], [73.657097, 115.0], [85.029297, 119.0], [85.372597, 112.0], [97.029297, 172.0], [97.983398, 109.0], [107.050102, 175.0], [109.065697, 999.0], [113.936302, 124.0], [123.081398, 691.0], [149.096802, 306.0], [151.076294, 902.0], [173.475403, 133.0], [177.092102, 471.0], [184.464294, 117.0], [185.385101, 98.0], [221.097595, 101.0], [227.641907, 92.0], [228.424194, 126.0], [230.291, 134.0], [248.131393, 105.0], [274.276001, 112.0], [285.134705, 990.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 187.0649 Da; putative annotation: N/A; putative formula: C10H10N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:1150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345239", "EXTRACTSCAN": "23700", "SCANS": "23700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-fc15dccc9871fbdf781d"}, "peaks": [[59.014099, 180.0], [71.014198, 45.0], [73.0299, 16.0], [85.0299, 21.0], [92.050797, 14.0], [101.024902, 24.0], [113.024696, 25.0], [131.0383, 985.0], [132.046204, 999.0], [144.046204, 51.0], [146.061798, 46.0], [158.062103, 75.0], [161.046494, 38.0], [174.0569, 174.0], [186.057098, 62.0], [276.089508, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0292_2:scan:1909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345240", "EXTRACTSCAN": "23701", "SCANS": "23701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016s-8930000000-06b3cb04445bf5bc0113"}, "peaks": [[50.2952, 144.0], [51.137199, 142.0], [54.049599, 123.0], [55.454102, 132.0], [57.033298, 203.0], [58.401001, 131.0], [59.012501, 309.0], [60.043201, 132.0], [61.949699, 140.0], [63.5937, 181.0], [71.012497, 564.0], [73.028198, 299.0], [80.017601, 132.0], [86.953697, 176.0], [88.039001, 324.0], [88.315804, 147.0], [95.011597, 161.0], [99.007599, 999.0], [100.002602, 384.0], [111.007698, 395.0], [112.0112, 172.0], [112.987, 286.0], [114.018402, 355.0], [115.002296, 382.0], [118.883202, 150.0], [124.039101, 321.0], [129.018005, 873.0], [143.033798, 351.0], [158.007706, 201.0], [172.858902, 156.0], [175.023895, 537.0], [195.941299, 160.0], [210.359299, 182.0], [215.126404, 203.0], [218.030106, 527.0], [218.987198, 669.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 139.2188 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run300:scan:4125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345241", "EXTRACTSCAN": "23702", "SCANS": "23702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0191000000-846740214dbf366628d3"}, "peaks": [[68.3377, 12.0], [68.671501, 13.0], [86.318703, 11.0], [106.816704, 14.0], [107.9048, 15.0], [118.965897, 12.0], [120.379898, 14.0], [121.556602, 12.0], [122.350098, 15.0], [134.191803, 15.0], [147.895096, 17.0], [147.903397, 28.0], [147.912292, 39.0], [147.9216, 51.0], [147.930405, 29.0], [147.939697, 23.0], [147.948105, 13.0], [147.956894, 15.0], [173.053802, 15.0], [173.498703, 20.0], [185.007706, 26.0], [202.078796, 604.0], [202.095901, 99.0], [202.100494, 67.0], [202.107605, 35.0], [249.811295, 14.0], [265.25351, 71.0], [267.269409, 999.0], [267.283508, 12.0], [267.286987, 18.0], [269.285095, 571.0], [273.395203, 14.0], [281.226288, 15.0], [306.769287, 15.0], [313.275513, 24.0], [341.306213, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 228.1111 Da; putative annotation: Asp-Leu; putative formula: C10H16N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345242", "EXTRACTSCAN": "23703", "SCANS": "23703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016s-0696100000-786405db5e204221dde5"}, "peaks": [[57.821499, 11.0], [59.012798, 19.0], [61.277401, 17.0], [65.313202, 11.0], [71.012703, 30.0], [79.282204, 14.0], [79.546303, 11.0], [102.054901, 19.0], [113.022797, 14.0], [115.0028, 33.0], [116.070801, 240.0], [128.034302, 650.0], [132.029602, 24.0], [146.045105, 78.0], [157.471603, 11.0], [183.112701, 13.0], [188.092697, 67.0], [201.123993, 132.0], [203.065903, 16.0], [227.103302, 164.0], [238.082794, 15.0], [245.114197, 999.0], [255.098602, 24.0], [269.117615, 12.0], [273.144409, 55.0], [277.804413, 14.0], [278.077789, 15.0], [287.124603, 92.0], [299.12561, 44.0], [317.135315, 976.0], [317.179291, 23.0], [329.1362, 29.0], [347.14801, 61.0], [389.155396, 49.0], [407.113586, 15.0], [407.171387, 115.0], [407.280487, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 143.0577 Da; putative annotation: Acetyl-L-threonine; putative formula: C6H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:5285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345243", "EXTRACTSCAN": "23704", "SCANS": "23704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1970000000-2a84d002df7a934b714e"}, "peaks": [[58.029499, 23.0], [71.453796, 17.0], [73.040604, 66.0], [74.024803, 85.0], [75.008499, 36.0], [79.435097, 17.0], [91.787102, 14.0], [97.040497, 31.0], [98.024597, 19.0], [113.0242, 16.0], [115.0513, 640.0], [115.057503, 16.0], [142.050903, 62.0], [146.0616, 32.0], [147.045303, 49.0], [160.077499, 48.0], [164.071503, 398.0], [175.481201, 19.0], [177.103302, 87.0], [188.071793, 26.0], [219.112793, 32.0], [238.990906, 136.0], [257.001404, 27.0], [263.079712, 17.0], [263.10379, 999.0], [274.667908, 17.0], [306.979309, 22.0], [307.139709, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 158.0385 Da; putative annotation: N/A; putative formula: C3H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345244", "EXTRACTSCAN": "23705", "SCANS": "23705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4912000000-448d39ae38c082a36284"}, "peaks": [[59.014099, 584.0], [61.9883, 104.0], [71.014297, 299.0], [81.035103, 64.0], [83.050301, 337.0], [85.011497, 58.0], [85.0298, 153.0], [89.024597, 237.0], [101.025803, 70.0], [113.058098, 57.0], [115.021103, 389.0], [125.023697, 60.0], [127.021004, 188.0], [127.040703, 628.0], [129.036102, 39.0], [129.056198, 74.0], [130.064606, 42.0], [138.055206, 30.0], [139.018997, 61.0], [145.031296, 62.0], [145.052704, 52.0], [154.982605, 62.0], [156.986694, 127.0], [157.031403, 92.0], [157.049896, 57.0], [157.086197, 171.0], [157.122696, 198.0], [159.031998, 33.0], [164.037201, 36.0], [169.060593, 51.0], [171.010498, 34.0], [171.031403, 209.0], [171.047501, 184.0], [171.066101, 57.0], [171.100906, 85.0], [174.992401, 77.0], [175.041901, 229.0], [187.041, 251.0], [189.062805, 48.0], [199.038605, 52.0], [201.070404, 31.0], [215.082703, 38.0], [247.061493, 357.0], [261.079895, 248.0], [291.081909, 44.0], [291.094391, 70.0], [321.015198, 54.0], [321.036407, 31.0], [321.059814, 58.0], [321.102814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 246.0897 Da; putative annotation: N/A; putative formula: C7H14N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345245", "EXTRACTSCAN": "23706", "SCANS": "23706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8920100000-c6ffd1e0e4f87caafed8"}, "peaks": [[57.033699, 264.0], [59.012901, 641.0], [69.033897, 231.0], [71.013, 410.0], [72.992104, 651.0], [73.028397, 999.0], [75.007797, 419.0], [81.033699, 258.0], [83.012604, 295.0], [85.028397, 336.0], [87.007797, 547.0], [95.048897, 212.0], [97.028603, 389.0], [99.007896, 294.0], [99.044296, 342.0], [101.023598, 280.0], [109.028702, 253.0], [109.065002, 279.0], [111.007599, 198.0], [111.044197, 337.0], [113.023598, 418.0], [113.0597, 255.0], [119.049599, 199.0], [121.028999, 188.0], [121.064697, 243.0], [123.044403, 328.0], [125.024002, 362.0], [127.038902, 251.0], [135.044006, 196.0], [137.059601, 316.0], [139.039703, 223.0], [139.076202, 186.0], [151.039795, 292.0], [161.060898, 230.0], [163.076202, 201.0], [165.055298, 263.0], [165.091904, 257.0], [175.076004, 344.0], [177.055603, 275.0], [179.070297, 203.0], [193.0858, 220.0], [201.091797, 239.0], [205.087601, 213.0], [207.066299, 193.0], [217.087997, 184.0], [221.451004, 605.0], [249.111206, 190.0], [263.091187, 216.0], [425.148285, 324.0], [457.168915, 566.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 751.9511 Da; putative annotation: N/A; putative formula: C26H40O-1S13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:11951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345246", "EXTRACTSCAN": "23707", "SCANS": "23707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-2910100000-d3b38c8f62d129e035b7"}, "peaks": [[65.483002, 231.0], [65.712097, 231.0], [71.012901, 608.0], [89.023499, 723.0], [100.039703, 274.0], [101.023598, 934.0], [112.039497, 323.0], [113.023598, 932.0], [116.926903, 264.0], [119.033699, 420.0], [123.5616, 264.0], [136.6297, 235.0], [144.964096, 230.0], [145.452499, 221.0], [154.050003, 509.0], [161.044205, 259.0], [163.060806, 838.0], [184.061203, 271.0], [236.556793, 234.0], [247.082108, 999.0], [436.378296, 569.0], [437.384308, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 104.027 Da; putative annotation: N/A; putative formula: H4N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:7602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345247", "EXTRACTSCAN": "23708", "SCANS": "23708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6790000000-8a35049c0064bb0be566"}, "peaks": [[59.012901, 626.0], [60.621399, 254.0], [64.698799, 262.0], [71.012901, 489.0], [84.766197, 234.0], [89.023399, 999.0], [100.926399, 247.0], [101.023399, 585.0], [109.800003, 318.0], [121.029099, 280.0], [124.039703, 536.0], [125.070602, 330.0], [139.0392, 299.0], [154.815994, 250.0], [163.061401, 370.0], [207.086105, 725.0], [209.129303, 341.0], [253.070801, 813.0], [253.0952, 634.0], [253.118103, 805.0], [253.146194, 513.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 25.995 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_084:scan:1601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345248", "EXTRACTSCAN": "23709", "SCANS": "23709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ay0-5910000000-021a142049e82ae7cddd"}, "peaks": [[57.033699, 603.0], [59.012798, 999.0], [69.034203, 273.0], [71.049103, 249.0], [72.992203, 661.0], [73.028503, 403.0], [83.049103, 276.0], [85.028397, 452.0], [87.007401, 618.0], [95.0485, 281.0], [96.044296, 238.0], [97.028503, 337.0], [99.007599, 296.0], [99.044502, 316.0], [107.0495, 256.0], [109.064499, 276.0], [111.043503, 274.0], [113.023201, 287.0], [121.064598, 512.0], [122.059303, 223.0], [123.044098, 310.0], [123.0802, 351.0], [127.039001, 297.0], [135.0439, 268.0], [135.080399, 476.0], [137.060699, 273.0], [138.054092, 251.0], [147.0802, 294.0], [149.058899, 259.0], [149.096207, 550.0], [151.076096, 245.0], [157.101501, 251.0], [159.081497, 323.0], [161.095795, 245.0], [163.075607, 300.0], [163.113495, 244.0], [165.091202, 278.0], [173.0952, 220.0], [175.078903, 275.0], [175.111404, 976.0], [177.090103, 324.0], [189.091904, 268.0], [191.106201, 236.0], [193.087402, 221.0], [193.123001, 391.0], [201.091797, 431.0], [219.102097, 847.0], [237.111404, 233.0], [325.107605, 232.0], [369.113708, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 96.0577 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345249", "EXTRACTSCAN": "23710", "SCANS": "23710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-6930000000-5c3c022a8aa730ce9993"}, "peaks": [[57.033501, 294.0], [59.012798, 999.0], [69.033501, 246.0], [71.013, 236.0], [71.049103, 241.0], [72.992104, 516.0], [73.028297, 387.0], [81.033897, 209.0], [83.049103, 366.0], [85.028397, 616.0], [87.007797, 482.0], [87.044502, 233.0], [95.049301, 259.0], [97.028397, 239.0], [97.065102, 431.0], [99.007896, 244.0], [99.043999, 302.0], [104.460297, 180.0], [107.049202, 202.0], [109.028999, 311.0], [109.064796, 472.0], [111.008904, 183.0], [111.044098, 369.0], [113.023201, 381.0], [115.039001, 477.0], [116.071701, 194.0], [121.065002, 207.0], [123.044098, 282.0], [123.080803, 234.0], [125.023399, 198.0], [125.059502, 414.0], [137.060196, 215.0], [139.039703, 294.0], [139.075699, 425.0], [141.054398, 236.0], [143.027405, 560.0], [146.080994, 345.0], [147.080994, 269.0], [151.074997, 302.0], [165.091599, 414.0], [167.069901, 292.0], [171.012497, 206.0], [171.065399, 249.0], [183.102203, 252.0], [224.172394, 480.0], [227.092407, 447.0], [227.127899, 191.0], [229.109207, 212.0], [271.083588, 711.0], [271.119385, 792.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 83.9481 Da; putative annotation: N/A; putative formula: C3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_20:scan:1047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345250", "EXTRACTSCAN": "23711", "SCANS": "23711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0291000000-62b715b915fb4b920900"}, "peaks": [[119.037003, 984.0], [143.514099, 83.0], [212.458206, 83.0], [216.023605, 674.0], [217.012695, 534.0], [221.069397, 848.0], [221.069397, 999.0], [223.509598, 201.0], [278.91571, 83.0], [295.134003, 764.0], [296.634613, 83.0], [379.070007, 534.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of lusianthridin (delta mass: 162.1276 Da; putative annotation: N/A; putative formula: C9H14N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_57:scan:9376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345251", "EXTRACTSCAN": "23712", "SCANS": "23712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-0009100000-8f50658e9ac87f3331d3"}, "peaks": [[241.081802, 365.0], [281.186005, 881.0], [319.116913, 399.0], [319.116913, 489.0], [319.116913, 574.0], [319.11969, 307.0], [319.11969, 560.0], [319.11969, 764.0], [319.122498, 606.0], [319.122498, 835.0], [320.119507, 164.0], [320.122406, 307.0], [322.140991, 293.0], [373.166595, 516.0], [373.169708, 660.0], [374.1586, 287.0], [374.174011, 672.0], [374.499786, 712.0], [374.558197, 790.0], [376.941986, 255.0], [385.170013, 463.0], [387.1745, 724.0], [387.187012, 319.0], [388.150513, 201.0], [388.181793, 999.0], [388.187988, 471.0], [389.190399, 660.0], [402.752991, 201.0], [403.263306, 606.0], [403.263306, 947.0], [403.26651, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 110.0726 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F12:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345252", "EXTRACTSCAN": "23713", "SCANS": "23713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8950000000-8d49bbc2cf5e833933db"}, "peaks": [[56.976799, 113.0], [57.033798, 230.0], [59.013302, 757.0], [66.528702, 105.0], [71.0131, 139.0], [73.028999, 244.0], [78.596397, 105.0], [85.028999, 204.0], [87.044601, 146.0], [97.029297, 239.0], [97.065804, 194.0], [99.009003, 147.0], [99.044701, 182.0], [101.024002, 185.0], [109.065598, 242.0], [115.039803, 319.0], [125.060501, 388.0], [137.097397, 137.0], [153.0923, 332.0], [157.087708, 144.0], [160.748901, 132.0], [165.056305, 333.0], [189.112503, 225.0], [195.737106, 134.0], [197.118805, 254.0], [199.096802, 142.0], [215.1306, 176.0], [223.097, 152.0], [241.107895, 305.0], [259.119202, 999.0], [259.154297, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 296.1785 Da; putative annotation: N/A; putative formula: C13H24N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S01_neg_2:scan:2526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345253", "EXTRACTSCAN": "23714", "SCANS": "23714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-6900100000-5a56eb49ee33e7cf4a47"}, "peaks": [[57.0336, 512.0], [59.012798, 979.0], [71.012901, 464.0], [71.049004, 299.0], [72.992104, 596.0], [73.028503, 481.0], [79.956497, 353.0], [80.964104, 345.0], [83.049301, 548.0], [85.028503, 416.0], [87.007797, 771.0], [87.044098, 456.0], [95.049004, 346.0], [96.959, 899.0], [99.043999, 453.0], [109.028603, 364.0], [109.065002, 368.0], [111.043999, 406.0], [113.023697, 367.0], [113.059898, 331.0], [115.039001, 306.0], [121.065002, 360.0], [123.044296, 474.0], [123.080704, 385.0], [125.023697, 291.0], [125.060097, 483.0], [126.904099, 366.0], [135.080597, 343.0], [137.059601, 583.0], [137.096207, 373.0], [139.039505, 321.0], [147.080505, 282.0], [149.059906, 308.0], [149.096695, 366.0], [151.076096, 353.0], [153.092194, 293.0], [161.096802, 374.0], [163.075806, 351.0], [165.091599, 368.0], [175.024399, 460.0], [175.076401, 290.0], [177.091995, 322.0], [179.070206, 363.0], [189.0923, 365.0], [191.107407, 340.0], [203.107101, 367.0], [217.980896, 773.0], [303.1633, 305.0], [445.219086, 404.0], [489.243011, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"RIBULOSE 1,5-BISPHOSPHATE\"\" (delta mass: 134.0383 Da; putative annotation: N/A; putative formula: C7H7N2O-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A4_Hilic_neg:scan:6798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345254", "EXTRACTSCAN": "23715", "SCANS": "23715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar3-5940300000-c6a4f57e2a8f96b6d53b"}, "peaks": [[68.0149, 24.0], [78.957397, 919.0], [79.957397, 376.0], [80.9729, 26.0], [95.024498, 28.0], [96.959, 799.0], [98.954102, 202.0], [122.034203, 64.0], [128.035904, 131.0], [134.0215, 34.0], [139.005905, 68.0], [150.039398, 231.0], [151.045898, 214.0], [156.940308, 999.0], [158.926895, 950.0], [166.052002, 747.0], [167.061005, 150.0], [174.954498, 268.0], [174.962097, 115.0], [193.992096, 162.0], [210.996201, 42.0], [216.921402, 278.0], [265.146301, 992.0], [267.146301, 190.0], [276.873505, 48.0], [287.00351, 295.0], [443.222107, 183.0], [443.246704, 397.0], [443.262207, 611.0], [443.316711, 183.0], [443.343903, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 314.336 Da; putative annotation: N/A; putative formula: C24H42O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:11031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345255", "EXTRACTSCAN": "23716", "SCANS": "23716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-3496020000-1ba2908093f79eb92ff2"}, "peaks": [[59.013802, 89.0], [71.013802, 43.0], [72.993103, 75.0], [73.029503, 17.0], [75.008797, 31.0], [85.029602, 65.0], [87.008904, 14.0], [89.024399, 42.0], [95.013802, 15.0], [97.029701, 12.0], [99.009003, 24.0], [101.024597, 28.0], [103.003799, 52.0], [113.016502, 12.0], [113.024597, 166.0], [131.035095, 36.0], [175.025406, 43.0], [178.287292, 13.0], [193.035904, 207.0], [241.1819, 22.0], [244.147705, 25.0], [265.181305, 18.0], [283.191406, 10.0], [287.202789, 999.0], [288.205688, 77.0], [331.192505, 744.0], [332.195709, 59.0], [463.234802, 34.0], [463.380402, 18.0], [489.357697, 31.0], [507.224609, 152.0], [507.370087, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 762.2373 Da; putative annotation: N/A; putative formula: C42H34N8O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "941.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_GA4_01_8452:scan:377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345256", "EXTRACTSCAN": "23717", "SCANS": "23717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-1921100000-61095bf8c21cbd758e37"}, "peaks": [[71.012703, 152.0], [89.024902, 399.0], [93.033401, 443.0], [101.025497, 737.0], [111.008698, 196.0], [113.025597, 693.0], [119.0308, 283.0], [124.016197, 132.0], [125.026901, 176.0], [137.025894, 740.0], [137.059601, 469.0], [139.004501, 356.0], [143.039703, 284.0], [149.055801, 350.0], [151.039093, 118.0], [152.012802, 144.0], [159.963501, 169.0], [160.051407, 134.0], [161.046402, 379.0], [163.037796, 284.0], [165.020706, 146.0], [167.036896, 206.0], [171.029404, 175.0], [179.055603, 999.0], [180.0578, 136.0], [191.0905, 141.0], [195.065704, 554.0], [211.062897, 155.0], [221.047302, 125.0], [222.0448, 120.0], [239.055695, 693.0], [257.062592, 139.0], [262.960907, 120.0], [267.07309, 125.0], [275.09021, 322.0], [291.086212, 466.0], [309.122192, 120.0], [315.111786, 249.0], [359.122406, 328.0], [377.123199, 593.0], [419.121002, 810.0], [451.118103, 133.0], [481.147491, 152.0], [487.141205, 249.0], [518.205627, 135.0], [539.164612, 206.0], [563.156189, 119.0], [659.19397, 388.0], [693.194824, 281.0], [779.262085, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-671,667 (delta mass: 429.2529 Da; putative annotation: N/A; putative formula: C26H31N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "816.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_RA6_01_8256:scan:507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345257", "EXTRACTSCAN": "23718", "SCANS": "23718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0209000000-3c0e46f833979aefd8ed"}, "peaks": [[123.047203, 15.0], [137.0215, 13.0], [145.012207, 14.0], [151.036606, 42.0], [152.112396, 13.0], [158.981995, 11.0], [179.033203, 163.0], [180.042099, 15.0], [224.5121, 17.0], [385.163605, 17.0], [385.2052, 33.0], [386.212402, 12.0], [386.44751, 11.0], [386.740204, 16.0], [386.991699, 12.0], [387.154694, 14.0], [387.219696, 999.0], [388.22699, 41.0], [428.251312, 29.0], [429.227509, 12.0], [429.251801, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 286.137 Da; putative annotation: N/A; putative formula: C14H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F4:scan:1003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345258", "EXTRACTSCAN": "23719", "SCANS": "23719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kw0-9314200000-3e6a4fe95523ef3549c0"}, "peaks": [[53.782001, 214.0], [59.0131, 910.0], [62.718399, 195.0], [63.026798, 185.0], [71.013199, 247.0], [80.729401, 220.0], [81.564903, 212.0], [84.752899, 209.0], [88.247101, 267.0], [89.024002, 653.0], [100.859802, 209.0], [101.0243, 473.0], [114.277199, 259.0], [127.104103, 256.0], [132.8591, 263.0], [211.073898, 267.0], [239.605301, 268.0], [315.1604, 875.0], [353.55249, 270.0], [372.090912, 245.0], [397.079895, 273.0], [477.213501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 77.9865 Da; putative annotation: N/A; putative formula: CH3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7248:QC2-Top5_neg:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345259", "EXTRACTSCAN": "23720", "SCANS": "23720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-329ba7f17cc37631d016"}, "peaks": [[56.316898, 12.0], [56.469002, 11.0], [59.012402, 25.0], [59.349098, 12.0], [60.474998, 12.0], [61.2229, 13.0], [69.349197, 10.0], [100.153801, 12.0], [108.601303, 19.0], [116.927399, 16.0], [153.011703, 20.0], [167.027496, 59.0], [173.879196, 13.0], [181.043304, 255.0], [193.043503, 999.0], [194.046097, 27.0], [206.742294, 13.0], [227.031693, 312.0], [253.010406, 19.0], [271.0224, 202.0], [271.154205, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 168.0907 Da; putative annotation: N/A; putative formula: C8H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:63:scan:3537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345260", "EXTRACTSCAN": "23721", "SCANS": "23721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0902000000-e44b7a54765812a1db8b"}, "peaks": [[77.795403, 25.0], [92.930099, 32.0], [95.102898, 24.0], [95.193703, 23.0], [110.570999, 25.0], [112.029099, 40.0], [118.067497, 287.0], [136.040695, 165.0], [141.067307, 63.0], [155.082397, 114.0], [161.033401, 31.0], [162.055099, 999.0], [209.002106, 25.0], [236.042404, 27.0], [241.679596, 27.0], [278.554413, 30.0], [330.14621, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 27.0049 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "135.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_81:scan:595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345261", "EXTRACTSCAN": "23722", "SCANS": "23722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5i-2900000000-a9c5ddb290bb89352a05"}, "peaks": [[66.016602, 117.0], [66.358498, 102.0], [70.6315, 109.0], [80.245003, 102.0], [89.022499, 128.0], [93.025902, 241.0], [93.0317, 115.0], [99.928101, 197.0], [107.038002, 375.0], [108.0336, 200.0], [108.040901, 999.0], [134.888199, 441.0], [134.901398, 346.0], [135.037506, 171.0], [135.044495, 508.0], [135.057693, 734.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORADRENALINE (delta mass: 41.0254 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_07:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345262", "EXTRACTSCAN": "23723", "SCANS": "23723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-5900000000-2bbd86cfa6b316155a73"}, "peaks": [[80.9645, 999.0], [82.963699, 337.0], [137.066895, 289.0], [150.057602, 453.0], [164.0728, 632.0], [165.076599, 634.0], [167.033401, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 102.0466 Da; putative annotation: N/A; putative formula: C8H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C7:scan:1591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345263", "EXTRACTSCAN": "23724", "SCANS": "23724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7910000000-a764b2f959b1f3a7e2d2"}, "peaks": [[51.727402, 19.0], [56.138401, 18.0], [56.413502, 19.0], [59.013699, 169.0], [62.3437, 19.0], [66.035004, 21.0], [66.743202, 24.0], [71.013802, 130.0], [72.993301, 34.0], [75.009003, 55.0], [79.834396, 19.0], [79.957603, 47.0], [85.029999, 92.0], [87.009102, 66.0], [91.056, 24.0], [91.971703, 26.0], [91.9767, 41.0], [93.0354, 106.0], [95.014801, 34.0], [99.009697, 58.0], [113.025703, 119.0], [119.051498, 999.0], [119.060204, 45.0], [151.876007, 23.0], [175.025406, 45.0], [222.372498, 23.0], [229.129501, 24.0], [292.701904, 25.0], [295.082886, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 229.0162 Da; putative annotation: N/A; putative formula: C8H11N3O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_190_EF30-RtExud-NH4NO3-Norig-w5-12h_5__489:scan:4593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345264", "EXTRACTSCAN": "23725", "SCANS": "23725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-7934600000-43b578e88ff11d966c6b"}, "peaks": [[57.0331, 118.0], [59.012501, 193.0], [60.176998, 17.0], [61.987, 386.0], [64.003601, 16.0], [71.012604, 111.0], [73.028099, 26.0], [76.470596, 23.0], [89.023201, 111.0], [90.599403, 18.0], [99.044098, 164.0], [101.023102, 143.0], [113.023201, 79.0], [123.0439, 37.0], [125.023003, 97.0], [142.010803, 198.0], [143.990097, 215.0], [153.052307, 21.0], [155.990402, 49.0], [157.532303, 22.0], [161.0439, 465.0], [179.054504, 47.0], [184.020599, 33.0], [203.052094, 28.0], [222.568405, 21.0], [225.035706, 150.0], [246.020401, 35.0], [255.0457, 22.0], [263.075104, 173.0], [280.166412, 25.0], [288.029785, 25.0], [318.043091, 28.0], [323.09549, 441.0], [323.131287, 26.0], [348.053406, 186.0], [348.091797, 34.0], [387.572296, 23.0], [408.071991, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 412.1729 Da; putative annotation: N/A; putative formula: C18H16N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:4944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345265", "EXTRACTSCAN": "23726", "SCANS": "23726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9640400000-3c771a83f6a75882a941"}, "peaks": [[54.936901, 91.0], [58.005299, 116.0], [59.0131, 407.0], [71.013397, 524.0], [80.283699, 107.0], [83.5662, 92.0], [84.966904, 91.0], [85.029503, 127.0], [89.0242, 334.0], [92.7855, 96.0], [101.024399, 409.0], [113.0242, 311.0], [119.034798, 304.0], [128.228195, 88.0], [179.056595, 170.0], [187.111801, 130.0], [196.233597, 103.0], [205.122299, 318.0], [229.123993, 99.0], [249.112396, 479.0], [281.307587, 96.0], [429.177399, 999.0], [531.205688, 119.0], [621.23822, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 476.196 Da; putative annotation: N/A; putative formula: C28H24N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345266", "EXTRACTSCAN": "23727", "SCANS": "23727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-030a-6900000000-970ad934c2b216073190"}, "peaks": [[56.102798, 154.0], [59.013802, 194.0], [59.081001, 165.0], [70.149696, 150.0], [71.013901, 725.0], [72.993301, 270.0], [85.0299, 999.0], [91.989998, 171.0], [104.602303, 176.0], [113.025497, 980.0], [145.062897, 896.0], [158.038193, 357.0], [169.066605, 826.0], [175.026001, 292.0], [183.630707, 196.0], [224.719894, 158.0], [365.764587, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 134.1097 Da; putative annotation: N/A; putative formula: C10H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_116:scan:3384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345267", "EXTRACTSCAN": "23728", "SCANS": "23728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9780000000-9a4b8acc551f5f219424"}, "peaks": [[57.033501, 507.0], [59.012798, 721.0], [73.028503, 343.0], [85.028503, 313.0], [87.043198, 201.0], [96.960098, 262.0], [123.079803, 185.0], [125.023399, 208.0], [125.061501, 233.0], [149.0979, 255.0], [151.111496, 242.0], [163.111603, 236.0], [177.125504, 301.0], [189.127899, 223.0], [203.143005, 564.0], [221.152206, 999.0], [247.129105, 261.0], [265.143311, 441.0], [309.132996, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acryloyl-DL-aspartic acid (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_34_EMR_04_1_JG_Hilic_neg-EMR_04_1_JG:scan:861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345268", "EXTRACTSCAN": "23729", "SCANS": "23729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9830000000-e4e18dc8f24db8a5c6a8"}, "peaks": [[41.004902, 67.0], [43.0196, 343.0], [71.012001, 110.0], [88.0411, 999.0], [89.022499, 667.0], [115.005203, 365.0], [115.014603, 56.0], [160.060806, 894.0], [186.0401, 643.0], [204.048996, 449.0], [204.058899, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 445.388 Da; putative annotation: N/A; putative formula: C24H51N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "802.559000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P16:scan:27370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345269", "EXTRACTSCAN": "23730", "SCANS": "23730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0002200910-8eb3913007c074d0325e"}, "peaks": [[193.429306, 97.0], [199.936295, 97.0], [215.049698, 107.0], [228.613907, 97.0], [231.090393, 97.0], [235.349197, 97.0], [293.292694, 97.0], [303.877106, 107.0], [311.169403, 698.0], [357.17099, 398.0], [443.246887, 543.0], [477.294098, 786.0], [511.130615, 97.0], [718.266418, 97.0], [742.529175, 572.0], [742.533508, 475.0], [742.533508, 669.0], [742.537903, 766.0], [742.542175, 999.0], [742.546509, 543.0], [742.728394, 262.0], [743.547119, 330.0], [743.551392, 660.0], [802.557312, 563.0], [802.566284, 543.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1,3-dihydro-2H-indol-2-one (delta mass: 45.9951 Da; putative annotation: N/A; putative formula: C3H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:1798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345270", "EXTRACTSCAN": "23731", "SCANS": "23731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0091000000-7201734d51e732c593bb"}, "peaks": [[266.072205, 12.0], [268.088287, 34.0], [278.073486, 15.0], [296.083008, 999.0], [342.09079, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 122.0367 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_111:scan:1562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345271", "EXTRACTSCAN": "23732", "SCANS": "23732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9600000000-b7112256c976c8557877"}, "peaks": [[54.9021, 408.0], [57.034199, 542.0], [58.368401, 400.0], [59.0135, 528.0], [60.8442, 442.0], [69.425697, 462.0], [72.992897, 565.0], [73.028999, 587.0], [85.029198, 607.0], [87.007797, 600.0], [99.044403, 439.0], [123.044403, 539.0], [123.080597, 417.0], [139.039993, 451.0], [149.0979, 999.0], [175.079102, 420.0], [178.250793, 712.0], [193.087799, 633.0], [223.156998, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 63.8911 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:7487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345272", "EXTRACTSCAN": "23733", "SCANS": "23733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002n-9302000000-8d1658d08b3d7dfce14b"}, "peaks": [[57.033199, 89.0], [59.012501, 258.0], [69.032898, 35.0], [71.012398, 235.0], [71.048698, 48.0], [72.9916, 122.0], [73.027901, 44.0], [75.007301, 304.0], [79.955803, 123.0], [80.9636, 52.0], [83.0121, 24.0], [85.027901, 534.0], [86.031197, 24.0], [87.007301, 95.0], [89.022903, 60.0], [91.793098, 25.0], [94.978897, 29.0], [95.012199, 71.0], [96.952103, 29.0], [96.958504, 999.0], [98.9543, 40.0], [99.007103, 66.0], [101.022797, 34.0], [103.002197, 41.0], [113.022797, 444.0], [115.002098, 34.0], [117.018097, 32.0], [121.027901, 46.0], [123.043602, 55.0], [131.034698, 32.0], [137.022797, 30.0], [158.949997, 77.0], [172.975998, 24.0], [174.991806, 28.0], [175.023605, 39.0], [176.046906, 153.0], [177.050705, 30.0], [193.035202, 25.0], [195.101807, 31.0], [211.132401, 33.0], [221.081894, 35.0], [235.169296, 23.0], [251.165405, 33.0], [293.078888, 45.0], [311.092987, 63.0], [341.10199, 718.0], [342.106201, 137.0], [383.154205, 50.0], [385.169006, 59.0], [387.168488, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 198.1624 Da; putative annotation: N/A; putative formula: C12H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:5660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345273", "EXTRACTSCAN": "23734", "SCANS": "23734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9370000000-efa7649c361c8772c70f"}, "peaks": [[59.012501, 271.0], [71.012497, 188.0], [72.9916, 136.0], [73.662804, 94.0], [75.007103, 190.0], [85.028099, 476.0], [89.190002, 104.0], [99.0075, 215.0], [113.022797, 528.0], [117.017403, 104.0], [215.071304, 130.0], [215.164902, 999.0], [249.228607, 95.0], [279.082611, 100.0], [287.004608, 102.0], [331.552307, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F11:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345274", "EXTRACTSCAN": "23735", "SCANS": "23735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05du-9410000000-5cb903362536e04dc15d"}, "peaks": [[50.446602, 338.0], [59.0131, 842.0], [63.656399, 353.0], [64.005898, 343.0], [71.013496, 353.0], [75.008301, 968.0], [85.028999, 448.0], [87.008499, 396.0], [89.0243, 493.0], [97.029404, 338.0], [125.060997, 617.0], [142.964798, 379.0], [142.975601, 999.0], [196.286804, 405.0], [273.096985, 565.0], [273.134308, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 62.0888 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345275", "EXTRACTSCAN": "23736", "SCANS": "23736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-5900000000-1cb12b1d009506f4b5d4"}, "peaks": [[55.0186, 214.0], [57.034302, 55.0], [59.013599, 480.0], [65.039398, 135.0], [67.0187, 78.0], [69.034302, 395.0], [71.013496, 272.0], [79.055496, 49.0], [81.034798, 65.0], [86.017303, 33.0], [89.0242, 96.0], [95.050003, 101.0], [97.065697, 151.0], [101.023903, 57.0], [107.049896, 397.0], [108.020302, 191.0], [120.057701, 68.0], [123.045097, 60.0], [123.080803, 65.0], [127.485397, 35.0], [133.102295, 45.0], [135.081406, 604.0], [136.052795, 129.0], [136.088898, 49.0], [149.097, 155.0], [151.025894, 112.0], [151.039902, 119.0], [151.076294, 219.0], [151.089005, 46.0], [151.100601, 70.0], [151.112701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxy-3-(7-hydroxyheptyl)-6-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_88:scan:1757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345276", "EXTRACTSCAN": "23737", "SCANS": "23737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0039000000-61572a597a6ac0a48f79"}, "peaks": [[171.045197, 10.0], [173.012405, 12.0], [189.061996, 19.0], [191.1763, 14.0], [215.123703, 23.0], [217.0672, 21.0], [227.068298, 10.0], [231.124893, 14.0], [233.139008, 51.0], [241.304306, 11.0], [245.139496, 24.0], [247.081497, 10.0], [249.171005, 13.0], [259.118805, 91.0], [260.672699, 17.0], [261.226715, 20.0], [273.069794, 13.0], [275.360413, 10.0], [276.263885, 15.0], [277.143402, 238.0], [289.047699, 51.0], [291.303894, 18.0], [303.117493, 230.0], [305.135101, 17.0], [319.041901, 47.0], [320.098114, 65.0], [321.157104, 999.0], [321.76239, 11.0], [329.018585, 25.0], [333.164886, 74.0], [337.365906, 18.0], [346.066895, 19.0], [347.102814, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 312.2347 Da; putative annotation: (Z)-6,9,10-Trihydroxyoctadec-7-enoic acid; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:9413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345277", "EXTRACTSCAN": "23738", "SCANS": "23738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugi-0029747000-1aabbdbd7692a76abd57"}, "peaks": [[99.045998, 11.0], [171.098206, 74.0], [181.126999, 28.0], [201.119598, 123.0], [211.136307, 42.0], [213.146103, 10.0], [235.1362, 32.0], [253.142899, 52.0], [293.212189, 36.0], [329.235413, 999.0], [371.249115, 185.0], [401.258209, 109.0], [431.264099, 307.0], [491.286011, 541.0], [533.259827, 16.0], [533.288696, 329.0], [533.314514, 65.0], [575.319214, 67.0], [593.309998, 68.0], [609.275818, 35.0], [653.212219, 110.0], [653.265991, 90.0], [653.313416, 270.0], [653.335022, 475.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 72.021 Da; putative annotation: lactic acid CollisionEnergy:102040; putative formula: C3H4O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:3234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345278", "EXTRACTSCAN": "23739", "SCANS": "23739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-9420000000-d289d82fe74e221fbd9f"}, "peaks": [[51.108101, 103.0], [59.012798, 467.0], [61.788601, 109.0], [63.4188, 100.0], [71.012901, 627.0], [73.028397, 139.0], [73.490303, 113.0], [87.007797, 186.0], [89.023399, 999.0], [96.774597, 110.0], [101.023499, 187.0], [105.160301, 111.0], [113.023903, 238.0], [115.038399, 115.0], [130.2621, 109.0], [181.050201, 644.0], [249.098495, 546.0], [249.192001, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 129.0416 Da; putative annotation: D-(-)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345279", "EXTRACTSCAN": "23740", "SCANS": "23740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7910000000-c00dd83d3a3c607fffac"}, "peaks": [[59.012501, 47.0], [71.012398, 37.0], [74.023201, 11.0], [84.044098, 255.0], [85.028, 23.0], [86.0597, 53.0], [88.033401, 10.0], [88.039001, 383.0], [89.023003, 621.0], [102.054703, 158.0], [112.039001, 13.0], [112.075401, 23.0], [114.054604, 15.0], [128.033997, 999.0], [129.037399, 19.0], [130.086105, 74.0], [146.044495, 188.0], [156.065308, 33.0], [174.076202, 276.0], [200.055695, 72.0], [218.066193, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 55.9899 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_4RF11344_NEG:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345280", "EXTRACTSCAN": "23741", "SCANS": "23741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0671-2950000000-f840e43e3b682960c026"}, "peaks": [[54.424702, 27.0], [59.012501, 70.0], [69.778702, 40.0], [71.012497, 151.0], [72.991898, 256.0], [82.183601, 26.0], [83.048798, 43.0], [87.007301, 63.0], [89.023102, 134.0], [97.028099, 181.0], [101.023201, 43.0], [103.038803, 49.0], [104.926804, 31.0], [105.969704, 26.0], [109.149597, 24.0], [111.007401, 42.0], [111.043999, 65.0], [112.185699, 25.0], [113.023598, 47.0], [115.038902, 148.0], [115.712402, 27.0], [127.039001, 447.0], [129.018097, 36.0], [129.054596, 92.0], [131.034302, 48.0], [133.012405, 43.0], [136.990601, 29.0], [141.018402, 497.0], [142.997406, 34.0], [155.033997, 900.0], [159.029297, 103.0], [162.953705, 35.0], [171.029205, 65.0], [173.044693, 37.0], [188.970901, 91.0], [189.039597, 56.0], [190.949402, 36.0], [190.964493, 107.0], [199.024399, 765.0], [203.019608, 345.0], [217.035095, 999.0], [234.911102, 28.0], [234.955093, 32.0], [234.986099, 59.0], [235.024704, 54.0], [235.0457, 515.0], [235.082901, 147.0], [235.117996, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 79.9642 Da; putative annotation: N/A; putative formula: HO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:3597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345281", "EXTRACTSCAN": "23742", "SCANS": "23742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009e-9282000000-2db1c5c104c539d62595"}, "peaks": [[78.7127, 177.0], [78.958801, 749.0], [96.969398, 826.0], [124.007401, 55.0], [138.981003, 59.0], [158.925003, 188.0], [195.039505, 209.0], [223.003403, 743.0], [241.012497, 999.0], [338.988892, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 141.9694 Da; putative annotation: N/A; putative formula: CH-2N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:1441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345282", "EXTRACTSCAN": "23743", "SCANS": "23743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1910000000-70ed6959372451d779f6"}, "peaks": [[57.030998, 32.0], [87.011902, 100.0], [99.0056, 85.0], [129.025299, 535.0], [147.032806, 234.0], [191.018906, 999.0], [209.0327, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 624.394 Da; putative annotation: N/A; putative formula: C41H48N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-WM_n:scan:4727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345283", "EXTRACTSCAN": "23744", "SCANS": "23744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8690000000-fb267a6974ea831180d2"}, "peaks": [[83.012703, 147.0], [87.007797, 999.0], [89.023399, 126.0], [101.0233, 139.0], [113.023399, 108.0], [114.933197, 82.0], [142.049301, 154.0], [154.049393, 223.0], [162.967194, 106.0], [170.045593, 157.0], [213.394394, 419.0], [290.088104, 862.0], [291.089294, 91.0], [445.706604, 98.0], [670.391418, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1102.5953 Da; putative annotation: N/A; putative formula: C63H74N16OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1281.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8392:scan:389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345284", "EXTRACTSCAN": "23745", "SCANS": "23745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1970000000-e32d2d51f84c16700df3"}, "peaks": [[79.170898, 22.0], [83.015198, 16.0], [85.030602, 38.0], [87.007698, 19.0], [89.0243, 76.0], [99.008202, 29.0], [101.023598, 183.0], [112.013298, 17.0], [113.023598, 243.0], [114.029602, 27.0], [119.034203, 146.0], [125.022499, 94.0], [126.025101, 17.0], [131.033905, 143.0], [143.032394, 62.0], [161.043396, 204.0], [179.056702, 145.0], [187.013199, 18.0], [191.057907, 70.0], [221.067093, 92.0], [245.070404, 19.0], [247.0811, 24.0], [248.091995, 20.0], [255.000595, 27.0], [257.068604, 24.0], [275.075714, 164.0], [395.760101, 16.0], [453.127808, 24.0], [457.2117, 19.0], [471.313812, 18.0], [531.366394, 36.0], [533.3479, 22.0], [574.384277, 16.0], [663.413574, 150.0], [664.407776, 30.0], [807.467529, 20.0], [825.463318, 114.0], [826.443115, 22.0], [969.48877, 17.0], [969.582886, 21.0], [987.526001, 111.0], [988.536621, 30.0], [1101.540894, 31.0], [1119.560303, 30.0], [1120.556274, 19.0], [1149.575439, 158.0], [1150.56958, 66.0], [1151.563843, 19.0], [1279.578491, 25.0], [1281.611572, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 992.5896 Da; putative annotation: N/A; putative formula: C75H76O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1153.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8393:scan:379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345285", "EXTRACTSCAN": "23746", "SCANS": "23746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0910000000-fe69f030e5000927a6c0"}, "peaks": [[73.030998, 45.0], [83.010498, 36.0], [85.025902, 39.0], [87.006798, 60.0], [89.022301, 55.0], [99.007599, 66.0], [101.025597, 232.0], [103.915001, 41.0], [112.983101, 116.0], [113.023399, 252.0], [119.031403, 169.0], [125.021301, 92.0], [129.021393, 65.0], [131.036697, 126.0], [143.034195, 47.0], [159.031799, 60.0], [161.043198, 461.0], [171.098206, 42.0], [179.056595, 43.0], [185.024597, 91.0], [203.009705, 36.0], [205.088303, 34.0], [216.0616, 44.0], [221.065994, 274.0], [222.089706, 50.0], [224.966797, 65.0], [230.984497, 42.0], [237.121307, 39.0], [241.020096, 40.0], [251.994202, 34.0], [309.171112, 32.0], [323.10791, 42.0], [443.002411, 37.0], [454.343201, 31.0], [516.575378, 45.0], [555.055908, 45.0], [569.372375, 33.0], [621.432129, 39.0], [665.423096, 32.0], [739.383606, 31.0], [876.387512, 46.0], [884.117126, 59.0], [899.376526, 73.0], [945.542786, 75.0], [988.209412, 35.0], [1010.414978, 33.0], [1107.422119, 37.0], [1107.601196, 999.0], [1108.48877, 38.0], [1108.60498, 419.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 184.0891 Da; putative annotation: N/A; putative formula: C13H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_12:scan:2228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345286", "EXTRACTSCAN": "23747", "SCANS": "23747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l6r-9820010000-356aa2ab2c2cb24cf502"}, "peaks": [[59.012798, 557.0], [71.012901, 295.0], [72.992203, 471.0], [73.028503, 999.0], [75.008003, 318.0], [78.958199, 328.0], [79.956497, 537.0], [80.964203, 691.0], [81.033897, 309.0], [83.013, 280.0], [83.049698, 228.0], [85.028702, 409.0], [87.007896, 377.0], [95.049103, 280.0], [97.028702, 313.0], [99.007896, 325.0], [99.044197, 308.0], [101.023598, 385.0], [107.049202, 311.0], [109.028999, 237.0], [111.008202, 369.0], [111.043999, 224.0], [113.023804, 305.0], [116.9282, 299.0], [121.065002, 287.0], [123.044502, 381.0], [125.023697, 328.0], [125.0597, 218.0], [127.039398, 363.0], [137.059998, 341.0], [139.039703, 224.0], [139.075806, 216.0], [149.060303, 338.0], [151.075607, 223.0], [153.055405, 262.0], [155.034607, 210.0], [163.076294, 250.0], [175.076004, 207.0], [187.075607, 271.0], [191.071396, 249.0], [201.091095, 201.0], [203.071701, 204.0], [217.087799, 242.0], [218.549698, 915.0], [218.575195, 228.0], [241.123306, 203.0], [283.134613, 207.0], [303.156494, 283.0], [509.1716, 386.0], [553.156677, 815.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345287", "EXTRACTSCAN": "23748", "SCANS": "23748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1910000000-4bde698cfd986ed412cf"}, "peaks": [[66.034599, 14.0], [68.328598, 12.0], [71.013397, 15.0], [81.085899, 15.0], [86.625, 12.0], [88.040199, 75.0], [92.061401, 16.0], [93.0345, 161.0], [107.049896, 29.0], [114.011902, 16.0], [114.0196, 355.0], [119.050003, 18.0], [121.029198, 46.0], [134.061096, 295.0], [146.061096, 484.0], [160.040497, 91.0], [162.056, 28.0], [164.071396, 187.0], [178.050797, 999.0], [189.061707, 13.0], [208.061295, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 144.0428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345288", "EXTRACTSCAN": "23749", "SCANS": "23749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9840000000-1b763002e06d4a9b8b8c"}, "peaks": [[58.029701, 10.0], [59.013699, 40.0], [71.014, 84.0], [81.195, 23.0], [85.029602, 60.0], [86.965897, 24.0], [87.008904, 999.0], [87.050301, 18.0], [87.053001, 11.0], [89.024498, 35.0], [95.014, 36.0], [111.045197, 19.0], [113.024597, 308.0], [116.928596, 10.0], [121.029602, 24.0], [123.045502, 16.0], [125.024696, 26.0], [139.0401, 35.0], [142.051102, 13.0], [144.7453, 11.0], [161.0457, 43.0], [166.051102, 80.0], [171.022003, 11.0], [171.030197, 202.0], [180.066803, 21.0], [184.061905, 22.0], [186.077301, 14.0], [189.040802, 410.0], [196.061493, 11.0], [215.040497, 21.0], [215.053299, 42.0], [254.066605, 24.0], [262.918488, 16.0], [272.077698, 322.0], [290.088501, 269.0], [317.053986, 15.0], [416.151306, 13.0], [452.103912, 11.0], [452.141907, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-6-carbonitrile (delta mass: 71.9855 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:6825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345289", "EXTRACTSCAN": "23750", "SCANS": "23750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-45b93a8005281163a336"}, "peaks": [[83.051201, 14.0], [114.033798, 17.0], [125.096298, 18.0], [140.595795, 18.0], [141.045105, 999.0], [142.028, 156.0], [170.025497, 23.0], [185.034607, 148.0], [213.031693, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 284.1416 Da; putative annotation: N/A; putative formula: C11H20N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345290", "EXTRACTSCAN": "23751", "SCANS": "23751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9640000000-dd61509645e619b28a7d"}, "peaks": [[57.0336, 284.0], [59.012901, 662.0], [69.033501, 268.0], [71.012802, 234.0], [72.991997, 858.0], [73.028503, 999.0], [75.007599, 350.0], [80.915703, 253.0], [83.012802, 192.0], [83.049103, 263.0], [85.028603, 217.0], [87.007698, 434.0], [97.028702, 487.0], [99.007896, 361.0], [99.044296, 297.0], [101.023697, 242.0], [103.859802, 189.0], [109.028503, 224.0], [111.007698, 215.0], [111.043999, 300.0], [113.023903, 223.0], [121.064796, 245.0], [123.044701, 358.0], [125.023903, 278.0], [125.059799, 194.0], [135.044907, 194.0], [137.060104, 316.0], [139.039902, 224.0], [147.080704, 192.0], [149.060196, 293.0], [151.076096, 215.0], [175.075302, 211.0], [179.071198, 202.0], [201.092102, 218.0], [203.071594, 214.0], [205.087204, 217.0], [225.7388, 309.0], [239.109207, 247.0], [243.101593, 263.0], [253.123001, 213.0], [273.113312, 216.0], [283.134308, 326.0], [285.112793, 209.0], [297.113892, 203.0], [297.149506, 230.0], [299.129791, 227.0], [359.151093, 327.0], [403.137787, 217.0], [435.167206, 204.0], [447.128815, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 71.9843 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:28_st2a_1h:scan:2400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345291", "EXTRACTSCAN": "23752", "SCANS": "23752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-8900000000-21cdf8459bee8c74b89b"}, "peaks": [[51.562599, 39.0], [54.2113, 41.0], [55.017899, 59.0], [57.033501, 74.0], [59.012699, 938.0], [61.987301, 163.0], [68.997101, 63.0], [69.0336, 49.0], [71.012703, 589.0], [72.992104, 311.0], [73.028503, 110.0], [75.007698, 377.0], [76.004501, 41.0], [83.012802, 112.0], [85.028397, 131.0], [87.0075, 184.0], [87.0438, 49.0], [88.9869, 224.0], [89.0233, 223.0], [97.064598, 56.0], [99.007599, 246.0], [103.002296, 143.0], [108.228798, 54.0], [111.0075, 342.0], [113.023201, 91.0], [113.912201, 40.0], [115.002602, 999.0], [116.780998, 44.0], [118.965302, 54.0], [119.0336, 247.0], [120.845802, 44.0], [129.018402, 235.0], [130.965195, 240.0], [131.033707, 62.0], [133.013199, 65.0], [136.984497, 93.0], [142.997498, 93.0], [145.013199, 47.0], [148.975693, 120.0], [154.997803, 45.0], [156.413605, 41.0], [158.949905, 658.0], [158.959702, 183.0], [159.028793, 62.0], [159.065399, 150.0], [159.102005, 40.0], [161.023407, 58.0], [173.007797, 49.0], [176.970993, 127.0], [205.106705, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 147.0681 Da; putative annotation: N/A; putative formula: C9H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345292", "EXTRACTSCAN": "23753", "SCANS": "23753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4920000000-2e3f2f657072fa9096fc"}, "peaks": [[59.013599, 170.0], [62.8437, 25.0], [63.669102, 26.0], [68.777702, 26.0], [70.962402, 28.0], [72.992996, 365.0], [73.029404, 31.0], [75.008499, 51.0], [85.029297, 78.0], [101.024498, 64.0], [103.003601, 139.0], [112.040398, 56.0], [113.0242, 193.0], [114.677498, 28.0], [121.492897, 27.0], [127.051498, 67.0], [131.034607, 32.0], [140.0755, 32.0], [144.081894, 43.0], [156.477097, 30.0], [164.071503, 999.0], [175.024902, 44.0], [206.082901, 117.0], [222.872604, 34.0], [236.093704, 45.0], [248.093201, 58.0], [260.093292, 70.0], [280.993103, 35.0], [286.855194, 35.0], [340.106415, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 444.2881 Da; putative annotation: N/A; putative formula: C28H44S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345293", "EXTRACTSCAN": "23754", "SCANS": "23754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dv-9500200000-b0a13dc9d78f9b04eab5"}, "peaks": [[57.033501, 275.0], [59.012798, 209.0], [68.994202, 56.0], [69.033501, 238.0], [71.012901, 273.0], [72.992104, 484.0], [73.028503, 187.0], [75.0075, 142.0], [83.012497, 90.0], [83.048897, 167.0], [85.028503, 432.0], [87.007698, 360.0], [87.0439, 242.0], [95.012604, 129.0], [97.028503, 217.0], [99.007698, 999.0], [99.0438, 96.0], [101.023201, 107.0], [109.064697, 48.0], [111.0075, 87.0], [111.0438, 64.0], [111.080597, 47.0], [112.984497, 160.0], [113.0233, 572.0], [117.017998, 108.0], [123.0075, 85.0], [123.080498, 113.0], [139.074997, 113.0], [139.1138, 46.0], [141.018402, 946.0], [142.022003, 87.0], [143.106598, 47.0], [147.044495, 49.0], [149.059204, 56.0], [159.0289, 146.0], [216.029404, 181.0], [273.14679, 48.0], [287.128387, 56.0], [291.159088, 57.0], [303.274902, 60.0], [303.306, 47.0], [321.208099, 213.0], [331.247101, 91.0], [419.315308, 47.0], [461.291687, 656.0], [462.295197, 207.0], [463.305786, 326.0], [505.313904, 48.0], [573.453613, 82.0], [621.333313, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 286.1574 Da; putative annotation: N/A; putative formula: C11H22N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S18_neg_2:scan:2086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345294", "EXTRACTSCAN": "23755", "SCANS": "23755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avs-9710100000-0fa2982b90378e335892"}, "peaks": [[57.033501, 503.0], [59.012798, 999.0], [69.033401, 348.0], [71.012901, 402.0], [71.049202, 237.0], [72.992104, 662.0], [73.028297, 516.0], [75.007599, 278.0], [79.9562, 331.0], [80.964104, 559.0], [83.049202, 477.0], [85.028297, 550.0], [87.007698, 857.0], [87.044296, 368.0], [95.048798, 272.0], [96.959, 455.0], [97.028297, 513.0], [97.064697, 296.0], [99.044197, 569.0], [109.028397, 265.0], [109.064903, 403.0], [111.044296, 445.0], [113.023201, 317.0], [113.0597, 249.0], [115.039101, 359.0], [116.927498, 430.0], [121.064697, 257.0], [123.043999, 328.0], [123.080902, 307.0], [125.059799, 259.0], [135.080902, 269.0], [137.059799, 328.0], [139.075195, 374.0], [149.060104, 220.0], [151.0392, 259.0], [153.045502, 301.0], [153.090805, 282.0], [163.075302, 282.0], [165.055099, 334.0], [165.0923, 380.0], [177.091507, 263.0], [189.091507, 258.0], [203.107498, 284.0], [205.123001, 227.0], [218.087997, 297.0], [218.113495, 964.0], [303.158508, 293.0], [479.152802, 223.0], [479.194702, 340.0], [479.261902, 496.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 (delta mass: 145.0547 Da; putative annotation: N/A; putative formula: C2H7N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_5_H:scan:2099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345295", "EXTRACTSCAN": "23756", "SCANS": "23756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l6-0921000000-1be5fc643755b0a21556"}, "peaks": [[59.012299, 14.0], [72.698997, 19.0], [80.915398, 16.0], [116.049202, 675.0], [116.927101, 98.0], [117.052498, 14.0], [119.0158, 78.0], [121.028297, 20.0], [132.044296, 284.0], [144.044403, 999.0], [145.047897, 18.0], [146.060303, 37.0], [156.044006, 33.0], [172.039505, 51.0], [233.1082, 131.0], [243.091995, 73.0], [261.103699, 421.0], [262.107513, 21.0], [273.782013, 13.0], [314.838898, 47.0], [332.763092, 10.0], [332.850189, 328.0], [332.994293, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 564.2968 Da; putative annotation: N/A; putative formula: C27H48O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "905.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_GA8_01_8456:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345296", "EXTRACTSCAN": "23757", "SCANS": "23757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-1923001080-907e914fbba8a618dd4e"}, "peaks": [[97.0261, 78.0], [99.008301, 191.0], [101.024002, 228.0], [111.003601, 62.0], [112.983398, 87.0], [113.025398, 334.0], [123.0448, 59.0], [124.017097, 49.0], [125.0233, 198.0], [127.038399, 62.0], [131.033401, 91.0], [132.040497, 60.0], [161.043793, 157.0], [179.052505, 242.0], [180.069107, 60.0], [205.023804, 84.0], [221.0681, 330.0], [291.310486, 30.0], [311.078003, 60.0], [323.100708, 232.0], [340.053192, 41.0], [341.099213, 42.0], [367.956512, 83.0], [375.2117, 34.0], [383.248993, 56.0], [393.317993, 139.0], [403.372314, 86.0], [535.285278, 47.0], [693.676514, 39.0], [697.344971, 144.0], [698.357788, 58.0], [706.708374, 47.0], [758.760986, 70.0], [815.379578, 57.0], [851.849121, 76.0], [857.378113, 43.0], [858.183289, 29.0], [859.400024, 999.0], [860.404175, 273.0], [861.117981, 54.0], [869.203125, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-671,667 (delta mass: 424.1952 Da; putative annotation: N/A; putative formula: C19H36O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8294:scan:530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345297", "EXTRACTSCAN": "23758", "SCANS": "23758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0119000000-b22203f4a2235d327b8f"}, "peaks": [[76.937401, 11.0], [144.118896, 15.0], [151.036697, 23.0], [179.033798, 138.0], [180.038193, 60.0], [212.039795, 13.0], [227.004593, 31.0], [233.088699, 20.0], [239.014893, 20.0], [260.013306, 15.0], [298.984985, 30.0], [364.192413, 23.0], [387.216797, 999.0], [388.214905, 34.0], [392.231995, 17.0], [443.215698, 12.0], [448.0802, 12.0], [486.971802, 13.0], [549.052795, 19.0], [558.983276, 20.0], [732.068787, 18.0], [773.06842, 17.0], [811.429382, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 68.064 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:3839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345298", "EXTRACTSCAN": "23759", "SCANS": "23759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016v-8950000000-9067f72a8d46caa2bc38"}, "peaks": [[59.0131, 400.0], [60.9921, 171.0], [61.985001, 200.0], [70.027397, 171.0], [73.024803, 171.0], [74.020203, 171.0], [78.959396, 999.0], [84.050301, 171.0], [85.028503, 200.0], [92.991203, 171.0], [96.967003, 999.0], [104.723503, 171.0], [114.934799, 171.0], [115.041801, 200.0], [116.031197, 200.0], [120.972397, 171.0], [138.983505, 400.0], [143.043793, 171.0], [146.037704, 200.0], [147.072098, 171.0], [155.065598, 171.0], [155.466599, 171.0], [165.033295, 999.0], [170.945694, 171.0], [178.992706, 171.0], [183.099792, 171.0], [188.409195, 171.0], [207.049301, 200.0], [210.087601, 171.0], [241.009094, 799.0], [242.996399, 171.0], [243.452301, 171.0], [247.284897, 171.0], [248.945206, 171.0], [259.023407, 171.0], [267.2323, 200.0], [309.082306, 200.0], [327.084503, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 37.975 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345299", "EXTRACTSCAN": "23760", "SCANS": "23760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600000000-bd57307a0ffa84d3bc23"}, "peaks": [[34.968399, 211.0], [36.964001, 999.0], [53.041302, 90.0], [59.018501, 105.0], [73.028503, 105.0], [83.010002, 90.0], [85.321701, 90.0], [89.021698, 316.0], [91.024498, 90.0], [97.029404, 211.0], [99.044296, 90.0], [101.016296, 316.0], [113.027901, 90.0], [119.029602, 211.0], [125.026398, 105.0], [131.028793, 90.0], [143.033798, 105.0], [161.049805, 316.0], [164.014999, 90.0], [170.997299, 90.0], [179.054901, 211.0], [198.994003, 90.0], [210.983002, 105.0], [284.999298, 90.0], [319.225403, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 132.094 Da; putative annotation: N/A; putative formula: C10H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345300", "EXTRACTSCAN": "23761", "SCANS": "23761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pi-7964000000-a19a43f1f531898b947b"}, "peaks": [[57.033501, 417.0], [59.012798, 703.0], [71.012703, 311.0], [72.992203, 518.0], [73.028397, 293.0], [75.007797, 180.0], [83.049004, 216.0], [85.028603, 503.0], [87.007698, 363.0], [87.044403, 188.0], [93.033501, 527.0], [97.028603, 247.0], [99.044502, 236.0], [109.064903, 283.0], [111.044197, 218.0], [111.080399, 194.0], [113.023399, 366.0], [119.049103, 384.0], [123.080803, 270.0], [125.059402, 235.0], [137.060196, 239.0], [137.096405, 186.0], [139.076202, 251.0], [143.049393, 385.0], [149.096298, 233.0], [151.112503, 195.0], [163.039093, 354.0], [165.091599, 196.0], [167.106506, 185.0], [175.112305, 245.0], [177.127808, 217.0], [179.070099, 202.0], [183.102005, 476.0], [193.122803, 298.0], [218.974594, 439.0], [219.138794, 612.0], [221.117996, 224.0], [237.1147, 235.0], [237.148499, 471.0], [239.129303, 215.0], [263.129211, 355.0], [265.084412, 703.0], [281.105988, 190.0], [281.139496, 596.0], [283.15451, 240.0], [307.118103, 408.0], [309.133087, 191.0], [325.092499, 252.0], [325.128906, 999.0], [325.166199, 698.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 204.0661 Da; putative annotation: N/A; putative formula: C7H13N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:2117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345301", "EXTRACTSCAN": "23762", "SCANS": "23762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0009000000-4a547d4510831f9e8d2b"}, "peaks": [[55.053902, 12.0], [66.1502, 10.0], [66.375099, 13.0], [69.513397, 12.0], [82.893204, 12.0], [92.653702, 12.0], [97.952202, 12.0], [100.733002, 11.0], [148.401093, 13.0], [165.375305, 13.0], [181.330505, 13.0], [191.110001, 13.0], [245.157104, 24.0], [313.218597, 999.0], [334.781189, 12.0], [339.196899, 58.0], [357.163788, 12.0], [357.208008, 842.0], [425.186096, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 194.0976 Da; putative annotation: N/A; putative formula: C10H15N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345302", "EXTRACTSCAN": "23763", "SCANS": "23763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9301030000-a5c7bb14b88ae229cffa"}, "peaks": [[59.014198, 710.0], [71.013702, 367.0], [73.4226, 220.0], [74.595001, 249.0], [89.024696, 999.0], [96.6091, 207.0], [101.025703, 299.0], [132.309494, 182.0], [165.093307, 406.0], [186.844696, 210.0], [341.110596, 488.0], [535.122681, 273.0], [535.310486, 893.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1100.8459 Da; putative annotation: N/A; putative formula: C62H112N6O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1279.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:PDA_1mgmL_neg:scan:2457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345303", "EXTRACTSCAN": "23764", "SCANS": "23764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1901000000-a49b50b2e5c1d9de091f"}, "peaks": [[89.023598, 521.0], [101.0233, 999.0], [104.888298, 69.0], [113.023499, 305.0], [119.033897, 636.0], [120.522102, 65.0], [137.078506, 70.0], [143.034805, 113.0], [161.044098, 115.0], [179.056, 303.0], [303.164703, 241.0], [309.480286, 68.0], [323.84259, 91.0], [497.559204, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 557.3902 Da; putative annotation: N/A; putative formula: C34H55NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_4c:scan:5345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345304", "EXTRACTSCAN": "23765", "SCANS": "23765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0np0-9651010000-20c20b86fe54dc18be12"}, "peaks": [[59.0126, 880.0], [61.911999, 235.0], [71.012604, 352.0], [73.028297, 285.0], [78.957703, 961.0], [79.955902, 232.0], [80.963898, 206.0], [83.012497, 270.0], [85.028099, 221.0], [87.0075, 219.0], [89.023003, 467.0], [91.376297, 186.0], [101.023003, 712.0], [106.483803, 189.0], [113.022903, 690.0], [114.702599, 203.0], [142.049301, 256.0], [153.654205, 217.0], [161.044693, 224.0], [176.117401, 192.0], [177.770905, 194.0], [180.465302, 216.0], [183.674393, 185.0], [193.370804, 197.0], [200.223404, 228.0], [201.631805, 194.0], [205.070297, 636.0], [214.612701, 999.0], [241.216095, 397.0], [255.232101, 285.0], [341.238892, 243.0], [350.235413, 571.0], [413.342407, 209.0], [473.850006, 282.0], [570.201599, 350.0], [598.156616, 226.0], [640.181274, 230.0], [736.523376, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 631.3096 Da; putative annotation: N/A; putative formula: C34H50NO6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4b-SA3-CC:scan:7908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345305", "EXTRACTSCAN": "23766", "SCANS": "23766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4900001000-01139d2f613e2f1805ae"}, "peaks": [[59.9571, 135.0], [72.991402, 530.0], [85.027901, 244.0], [89.022903, 186.0], [92.107399, 374.0], [92.112297, 164.0], [105.017899, 212.0], [113.022797, 999.0], [124.992104, 183.0], [127.461304, 165.0], [131.033798, 218.0], [147.702103, 191.0], [148.605103, 176.0], [161.008301, 207.0], [164.2276, 208.0], [193.035095, 888.0], [196.326096, 162.0], [229.7621, 195.0], [245.763, 186.0], [662.326599, 513.0], [695.304321, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 112.0162 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6B:scan:863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345306", "EXTRACTSCAN": "23767", "SCANS": "23767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-7fea1ac18edb2f235f77"}, "peaks": [[51.396301, 22.0], [58.8979, 17.0], [66.0345, 42.0], [66.095299, 18.0], [66.839302, 25.0], [73.073898, 23.0], [81.0215, 23.0], [83.8937, 21.0], [92.050102, 60.0], [95.7799, 19.0], [96.320503, 18.0], [106.065598, 52.0], [109.016403, 45.0], [110.024498, 999.0], [115.452698, 17.0], [116.049896, 28.0], [118.029198, 56.0], [134.060501, 79.0], [135.044495, 22.0], [136.0401, 184.0], [137.0112, 55.0], [150.055801, 496.0], [160.040298, 27.0], [162.019104, 69.0], [163.027298, 171.0], [168.242905, 17.0], [173.459, 183.0], [178.050705, 476.0], [200.718796, 18.0], [221.561005, 19.0], [222.040695, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 26.9637 Da; putative annotation: N/A; putative formula: C9H13N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080952:Person17_plasma_youth_NEG:scan:191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345307", "EXTRACTSCAN": "23768", "SCANS": "23768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-1900000000-bf16865830ab28a1268f"}, "peaks": [[60.798901, 106.0], [60.799301, 111.0], [60.799702, 93.0], [75.140602, 99.0], [75.141098, 107.0], [75.141502, 96.0], [78.114799, 92.0], [78.115303, 94.0], [81.203903, 97.0], [81.497299, 92.0], [81.497902, 94.0], [99.846901, 102.0], [101.244598, 107.0], [101.245399, 119.0], [101.246101, 105.0], [106.033997, 92.0], [107.049004, 253.0], [107.049896, 412.0], [107.050697, 447.0], [107.051598, 327.0], [107.052399, 139.0], [109.905602, 114.0], [109.906502, 237.0], [109.907303, 362.0], [109.908203, 401.0], [109.909103, 318.0], [109.909897, 158.0], [121.337898, 93.0], [134.057999, 229.0], [134.059204, 586.0], [134.060303, 920.0], [134.061493, 999.0], [134.062698, 758.0], [134.063904, 372.0], [134.970795, 114.0], [134.972, 209.0], [134.973206, 253.0], [134.974304, 207.0], [134.975494, 107.0], [140.418106, 103.0], [140.419403, 93.0], [163.106598, 105.0], [163.108093, 111.0], [164.969498, 96.0], [164.9711, 96.0], [164.991898, 96.0], [169.227493, 99.0], [169.229095, 94.0], [171.3694, 113.0], [171.371094, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 14.986 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:2694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345308", "EXTRACTSCAN": "23769", "SCANS": "23769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0dpl-9800000000-6ad11fa0a3e96db4ac74"}, "peaks": [[41.001598, 285.0], [57.033199, 333.0], [59.0103, 666.0], [61.014599, 333.0], [61.986698, 666.0], [73.030602, 666.0], [83.004799, 285.0], [90.007004, 285.0], [97.028198, 285.0], [99.079498, 333.0], [102.034798, 285.0], [113.0868, 333.0], [115.074203, 285.0], [116.0532, 285.0], [123.892197, 285.0], [131.026703, 666.0], [144.037094, 999.0], [158.900894, 333.0], [159.033798, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 120.0574 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345309", "EXTRACTSCAN": "23770", "SCANS": "23770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8915000000-cf7ab9682c12255fee1b"}, "peaks": [[57.033798, 118.0], [59.012901, 362.0], [69.033699, 99.0], [71.012802, 166.0], [72.992104, 425.0], [73.028801, 343.0], [75.007698, 351.0], [83.0494, 114.0], [85.028397, 272.0], [87.007698, 330.0], [87.044098, 143.0], [95.049202, 133.0], [97.028503, 183.0], [99.007401, 89.0], [99.044296, 255.0], [101.0233, 154.0], [109.028297, 102.0], [109.0653, 150.0], [111.044296, 223.0], [113.023598, 130.0], [113.060204, 147.0], [115.039497, 111.0], [121.064598, 94.0], [123.044701, 152.0], [123.0812, 90.0], [125.023697, 99.0], [125.059998, 188.0], [135.080902, 108.0], [137.059906, 284.0], [139.075607, 170.0], [141.054993, 146.0], [149.059097, 94.0], [151.075806, 148.0], [153.091507, 97.0], [163.076004, 141.0], [165.0914, 107.0], [173.0448, 129.0], [177.091507, 147.0], [179.107697, 120.0], [189.091705, 113.0], [207.100693, 101.0], [219.629593, 420.0], [223.097397, 89.0], [303.142609, 97.0], [309.099396, 88.0], [309.136597, 106.0], [327.10849, 136.0], [327.145111, 153.0], [345.111298, 675.0], [345.159912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 112.0165 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:22:scan:426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345310", "EXTRACTSCAN": "23771", "SCANS": "23771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2910000000-342c125e85d19ba7a3bb"}, "peaks": [[59.012901, 28.0], [71.012901, 24.0], [73.028503, 49.0], [75.007797, 136.0], [78.958, 20.0], [85.028503, 45.0], [87.007896, 10.0], [89.023201, 16.0], [101.023499, 79.0], [103.038696, 12.0], [113.023499, 66.0], [131.034195, 999.0], [216.898407, 10.0], [260.891815, 28.0], [261.062012, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309408 Phenyl-butyryl-glutamine (delta mass: 102.0463 Da; putative annotation: N/A; putative formula: C2H7N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345311", "EXTRACTSCAN": "23772", "SCANS": "23772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0950000000-b1da628eedb25ea78d7d"}, "peaks": [[93.036598, 11.0], [118.673302, 19.0], [118.702103, 19.0], [119.050201, 999.0], [119.079399, 12.0], [120.052399, 46.0], [144.041702, 27.0], [144.048492, 13.0], [145.028793, 45.0], [188.106796, 17.0], [229.141403, 21.0], [230.120193, 34.0], [230.136703, 16.0], [231.109894, 14.0], [247.144806, 76.0], [273.122101, 429.0], [273.242401, 12.0], [274.124908, 25.0], [274.134613, 38.0], [349.211304, 11.0], [349.226196, 15.0], [393.206299, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 49.9772 Da; putative annotation: N/A; putative formula: C3H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F2_neg_2:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345312", "EXTRACTSCAN": "23773", "SCANS": "23773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6890000000-851b2077f508ece9a058"}, "peaks": [[57.033699, 27.0], [59.012798, 105.0], [71.012802, 125.0], [72.992104, 31.0], [73.028603, 47.0], [75.007797, 236.0], [83.012901, 75.0], [85.028503, 93.0], [87.007599, 41.0], [89.023499, 98.0], [95.012703, 26.0], [99.007797, 25.0], [99.044197, 24.0], [100.039497, 68.0], [101.0233, 96.0], [103.0028, 54.0], [111.996597, 17.0], [113.023598, 144.0], [115.003502, 34.0], [115.019798, 216.0], [115.852402, 18.0], [125.023598, 28.0], [129.019608, 76.0], [129.368195, 18.0], [130.016403, 86.0], [131.012497, 77.0], [141.304001, 18.0], [144.032806, 44.0], [145.013199, 33.0], [145.029907, 35.0], [157.014008, 33.0], [157.030594, 49.0], [159.027603, 37.0], [163.0242, 22.0], [163.060898, 63.0], [175.023895, 25.0], [177.039597, 36.0], [185.025497, 18.0], [207.050797, 999.0], [207.085007, 32.0], [211.615799, 17.0], [214.055603, 16.0], [216.026199, 17.0], [224.702393, 39.0], [231.050201, 24.0], [243.032501, 25.0], [243.066605, 17.0], [257.046387, 18.0], [275.058594, 154.0], [275.09201, 39.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 62.9876 Da; putative annotation: N/A; putative formula: H2NOP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_E1_603:scan:235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345313", "EXTRACTSCAN": "23774", "SCANS": "23774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2b-8900000000-712bca2fbe60c78de5e1"}, "peaks": [[52.687099, 49.0], [54.346298, 45.0], [55.4076, 48.0], [59.012798, 101.0], [65.513496, 46.0], [71.013, 166.0], [73.028702, 183.0], [74.333801, 48.0], [74.592697, 54.0], [77.680099, 55.0], [79.966202, 50.0], [85.028999, 116.0], [87.008301, 215.0], [89.024101, 86.0], [93.249001, 43.0], [94.981003, 53.0], [98.017998, 63.0], [98.024399, 999.0], [101.024101, 847.0], [103.658401, 50.0], [109.213501, 49.0], [116.035202, 63.0], [123.901901, 259.0], [125.900002, 184.0], [131.034897, 184.0], [143.034393, 253.0], [153.099792, 51.0], [161.045303, 669.0], [170.403107, 54.0], [188.0569, 57.0], [214.0905, 53.0], [223.799896, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 162.0514 Da; putative annotation: 1,7-Dimethylxanthine; putative formula: C7H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_106NEG:scan:3809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345314", "EXTRACTSCAN": "23775", "SCANS": "23775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-ff1037332ae5467adde3"}, "peaks": [[50.615501, 20.0], [52.141602, 16.0], [59.4478, 17.0], [61.660198, 18.0], [64.058601, 17.0], [71.137604, 18.0], [104.928703, 36.0], [106.845596, 22.0], [134.061905, 268.0], [135.065201, 207.0], [178.052094, 999.0], [179.034103, 28.0], [179.055496, 856.0], [221.308197, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 222.0893 Da; putative annotation: N/A; putative formula: C12H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345315", "EXTRACTSCAN": "23776", "SCANS": "23776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-8920100000-3714aa89b6a7ea3fdfee"}, "peaks": [[57.033699, 271.0], [59.012901, 543.0], [69.033798, 188.0], [71.013, 357.0], [72.992203, 706.0], [73.028603, 990.0], [75.007797, 439.0], [81.033699, 183.0], [83.013, 258.0], [85.028503, 393.0], [87.007698, 606.0], [87.044403, 260.0], [97.028603, 361.0], [99.008003, 312.0], [99.044403, 326.0], [101.023598, 325.0], [107.0494, 182.0], [109.028801, 211.0], [111.044296, 293.0], [113.023598, 328.0], [113.059998, 183.0], [121.065399, 182.0], [123.044502, 359.0], [125.023598, 290.0], [127.039398, 184.0], [135.081207, 248.0], [137.060104, 353.0], [139.039795, 217.0], [149.060303, 213.0], [151.075897, 256.0], [153.055801, 258.0], [161.060303, 197.0], [163.075897, 219.0], [165.055298, 221.0], [165.091202, 208.0], [177.055893, 204.0], [177.092194, 216.0], [179.071503, 276.0], [189.091202, 177.0], [191.1073, 216.0], [193.086395, 267.0], [203.071396, 216.0], [207.102997, 257.0], [217.086304, 193.0], [218.982407, 888.0], [221.082001, 223.0], [279.123688, 183.0], [339.145996, 212.0], [383.135193, 306.0], [415.167389, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 278.2244 Da; putative annotation: N/A; putative formula: C18H30O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:13323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345316", "EXTRACTSCAN": "23777", "SCANS": "23777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6392000000-05a77dae886a839b915f"}, "peaks": [[59.0131, 150.0], [71.013199, 249.0], [73.028801, 48.0], [75.008202, 104.0], [76.999298, 24.0], [78.024002, 27.0], [82.566498, 29.0], [85.029099, 102.0], [87.213203, 27.0], [89.024002, 86.0], [89.553299, 28.0], [91.912498, 63.0], [92.431, 26.0], [97.445, 28.0], [101.0242, 107.0], [113.0243, 316.0], [146.554901, 32.0], [161.0457, 45.0], [161.765396, 27.0], [257.483704, 33.0], [273.222504, 48.0], [277.21701, 999.0], [277.232513, 38.0], [278.220215, 198.0], [291.23349, 31.0], [296.321686, 28.0], [300.493896, 29.0], [306.531189, 28.0], [319.227509, 194.0], [320.2323, 31.0], [356.618805, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 310.1062 Da; putative annotation: N/A; putative formula: C16H22O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345317", "EXTRACTSCAN": "23778", "SCANS": "23778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8920100000-35490b4bcb0cc207648b"}, "peaks": [[57.033501, 265.0], [59.012699, 547.0], [69.0336, 204.0], [71.012703, 602.0], [72.992104, 843.0], [73.028503, 740.0], [75.007599, 784.0], [83.049202, 364.0], [85.028397, 649.0], [87.007698, 724.0], [87.043999, 208.0], [89.023598, 234.0], [95.048897, 216.0], [97.028397, 499.0], [99.007599, 250.0], [99.044098, 405.0], [101.0233, 473.0], [109.028503, 275.0], [109.065002, 198.0], [111.043999, 385.0], [113.023399, 396.0], [113.059601, 198.0], [115.039101, 266.0], [121.064903, 196.0], [123.044502, 349.0], [125.023499, 339.0], [125.0597, 300.0], [127.039101, 387.0], [131.034897, 196.0], [135.043793, 197.0], [137.059692, 365.0], [139.039001, 450.0], [141.054993, 298.0], [145.049896, 216.0], [149.060104, 320.0], [151.075394, 229.0], [153.054596, 319.0], [155.033905, 224.0], [161.061096, 193.0], [163.075607, 291.0], [179.070496, 291.0], [193.087402, 225.0], [207.064407, 228.0], [219.067093, 192.0], [220.254395, 999.0], [235.096893, 223.0], [261.116211, 216.0], [303.126587, 225.0], [427.198914, 224.0], [473.196289, 667.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 370.2357 Da; putative annotation: N/A; putative formula: C20H34O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C9:scan:1047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345318", "EXTRACTSCAN": "23779", "SCANS": "23779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9611010000-52805c2bf87eb7cc0a22"}, "peaks": [[53.143101, 183.0], [59.013199, 389.0], [71.013397, 649.0], [72.992599, 251.0], [73.0289, 298.0], [75.008301, 478.0], [75.297501, 229.0], [85.0075, 527.0], [89.0243, 999.0], [100.655403, 195.0], [101.0243, 724.0], [113.024803, 256.0], [118.9244, 499.0], [119.0355, 236.0], [125.097397, 214.0], [163.582703, 194.0], [193.033096, 204.0], [193.181793, 228.0], [219.728897, 231.0], [235.233902, 233.0], [321.736206, 262.0], [377.888489, 223.0], [563.272217, 487.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Carnosine - 40.0 eV (delta mass: 42.0095 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345319", "EXTRACTSCAN": "23780", "SCANS": "23780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9400000000-892b48fc31ed4c4d1309"}, "peaks": [[59.012798, 611.0], [59.0163, 16.0], [61.9874, 19.0], [69.0336, 16.0], [71.012802, 187.0], [71.017303, 12.0], [73.028503, 47.0], [75.007797, 23.0], [83.012802, 15.0], [85.028503, 48.0], [87.007599, 34.0], [89.023399, 999.0], [95.013, 20.0], [97.028702, 13.0], [99.007797, 46.0], [101.023499, 226.0], [111.007599, 12.0], [113.014297, 11.0], [113.023399, 292.0], [119.033897, 30.0], [129.018402, 105.0], [131.033997, 78.0], [135.030396, 19.0], [143.0345, 24.0], [148.9487, 15.0], [159.029694, 14.0], [161.045303, 31.0], [177.039902, 163.0], [192.975601, 11.0], [267.072906, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 103.0156 Da; putative annotation: N/A; putative formula: C5HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-04h-4_IR002__014:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345320", "EXTRACTSCAN": "23781", "SCANS": "23781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1900000000-2995eccecadbe99d1fa8"}, "peaks": [[61.387699, 19.0], [61.986698, 103.0], [63.526699, 21.0], [65.683197, 19.0], [66.889999, 22.0], [70.723801, 22.0], [75.007004, 47.0], [91.017502, 246.0], [94.849899, 25.0], [102.018204, 316.0], [107.0131, 28.0], [108.020302, 49.0], [109.027901, 396.0], [111.006798, 25.0], [122.036301, 31.0], [124.015099, 51.0], [133.028397, 26.0], [135.007599, 999.0], [136.016006, 31.0], [137.0233, 34.0], [145.721802, 23.0], [149.023193, 37.0], [152.010406, 150.0], [153.018005, 430.0], [165.018005, 184.0], [166.026794, 41.0], [176.010498, 152.0], [177.018494, 237.0], [194.081802, 43.0], [238.035706, 166.0], [238.072006, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 442.0878 Da; putative annotation: N/A; putative formula: C19H26N2O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ga:scan:684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345321", "EXTRACTSCAN": "23782", "SCANS": "23782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-3941100000-d1ff2ea8a1ca2421c328"}, "peaks": [[57.033699, 22.0], [59.013, 93.0], [62.031898, 20.0], [71.013298, 133.0], [74.0243, 301.0], [75.008102, 98.0], [85.029099, 337.0], [95.013802, 102.0], [96.959702, 52.0], [100.121101, 25.0], [103.003403, 47.0], [113.024498, 999.0], [121.029602, 973.0], [153.016693, 31.0], [162.056396, 359.0], [163.040405, 269.0], [163.058304, 31.0], [173.972504, 37.0], [175.024902, 440.0], [176.028702, 28.0], [192.0672, 106.0], [193.051498, 37.0], [203.033798, 26.0], [242.013, 791.0], [242.997406, 327.0], [243.016602, 73.0], [248.024704, 51.0], [265.048492, 222.0], [273.01889, 32.0], [276.130402, 25.0], [278.927002, 27.0], [297.062103, 48.0], [309.136414, 24.0], [319.04361, 45.0], [331.025696, 439.0], [332.028015, 138.0], [388.838806, 24.0], [403.196686, 44.0], [423.089508, 276.0], [424.092712, 51.0], [449.867798, 24.0], [558.521118, 24.0], [616.166199, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 72.0328 Da; putative annotation: N/A; putative formula: C2H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD4-0803-NEG:scan:1121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345322", "EXTRACTSCAN": "23783", "SCANS": "23783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0498000000-f2c2d8f1da7f21c9b50e"}, "peaks": [[128.039505, 343.0], [143.0495, 181.0], [146.0504, 183.0], [249.0634, 478.0], [272.104492, 999.0], [306.083191, 821.0], [306.101807, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 342.0719 Da; putative annotation: N/A; putative formula: C15H22N2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250MLNEG:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345323", "EXTRACTSCAN": "23784", "SCANS": "23784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9732030000-b54d248daff532b55d8e"}, "peaks": [[56.975601, 94.0], [59.012901, 460.0], [62.376301, 104.0], [71.013, 418.0], [72.798897, 111.0], [85.028198, 126.0], [89.0233, 544.0], [96.9589, 732.0], [101.023598, 510.0], [103.7416, 107.0], [113.023598, 554.0], [119.034203, 170.0], [178.900604, 114.0], [179.056396, 179.0], [187.4254, 113.0], [193.071198, 297.0], [217.686096, 285.0], [217.712494, 644.0], [227.948898, 114.0], [303.167206, 197.0], [313.153809, 123.0], [355.125793, 481.0], [517.178528, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 258.1661 Da; putative annotation: N/A; putative formula: C14H28P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_21:scan:2374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345324", "EXTRACTSCAN": "23785", "SCANS": "23785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0012190000-dd6438a46c1ceed0b832"}, "peaks": [[105.3563, 78.0], [138.007599, 78.0], [148.740494, 78.0], [193.695694, 78.0], [223.2556, 78.0], [284.243286, 640.0], [284.248688, 312.0], [327.238586, 461.0], [328.225311, 86.0], [329.256805, 211.0], [330.24649, 476.0], [357.170197, 702.0], [450.17511, 835.0], [482.414307, 78.0], [553.518372, 78.0], [555.276917, 468.0], [555.284302, 445.0], [555.291809, 694.0], [555.306824, 405.0], [555.310608, 640.0], [555.317993, 999.0], [555.321777, 936.0], [555.3255, 211.0], [555.3255, 554.0], [555.333008, 959.0], [556.295776, 281.0], [613.040527, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 322.1785 Da; putative annotation: N/A; putative formula: C11H26N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP2015_2:scan:2918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345325", "EXTRACTSCAN": "23786", "SCANS": "23786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9100000000-ea8ffa51845c38fe3744"}, "peaks": [[50.443401, 54.0], [52.082699, 64.0], [52.849499, 51.0], [55.0186, 58.0], [57.0345, 75.0], [58.264999, 60.0], [59.013802, 833.0], [61.988201, 363.0], [71.013901, 633.0], [72.993202, 999.0], [79.948402, 70.0], [85.030098, 147.0], [86.695801, 62.0], [89.024597, 103.0], [97.377403, 68.0], [102.877403, 61.0], [103.004204, 117.0], [113.0243, 260.0], [120.076103, 63.0], [381.192596, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 84.0208 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C4:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345326", "EXTRACTSCAN": "23787", "SCANS": "23787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tb-8920000000-1977fc7ac2a324c0c1ec"}, "peaks": [[50.9739, 59.0], [57.033798, 106.0], [59.013302, 659.0], [65.002701, 116.0], [66.809097, 67.0], [69.001801, 61.0], [71.013199, 131.0], [73.029198, 118.0], [75.008202, 178.0], [83.013603, 371.0], [85.029297, 93.0], [87.045097, 176.0], [89.023903, 90.0], [97.029198, 190.0], [99.008797, 82.0], [101.024498, 93.0], [111.008698, 264.0], [125.060898, 100.0], [125.097603, 81.0], [127.040199, 487.0], [129.019699, 105.0], [136.988098, 237.0], [157.087997, 134.0], [159.029007, 79.0], [161.484497, 75.0], [187.098099, 141.0], [199.024704, 999.0], [215.093094, 121.0], [239.916107, 82.0], [261.133789, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 114.0677 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:8161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345327", "EXTRACTSCAN": "23788", "SCANS": "23788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-1900000000-8faac44b4d3eafaca389"}, "peaks": [[81.0243, 235.0], [82.033997, 51.0], [108.678596, 20.0], [109.018303, 999.0], [110.027397, 407.0], [152.114304, 33.0], [168.862701, 62.0], [180.103607, 527.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 44.9701 Da; putative annotation: N/A; putative formula: C25H37N9O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_E9:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345328", "EXTRACTSCAN": "23789", "SCANS": "23789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9310100000-84da8b8caab9e63f1118"}, "peaks": [[53.700401, 248.0], [59.0131, 536.0], [61.981899, 253.0], [65.241096, 228.0], [68.5737, 249.0], [71.013199, 672.0], [72.592598, 217.0], [80.704498, 276.0], [89.024101, 999.0], [99.826302, 251.0], [101.024498, 332.0], [122.332703, 261.0], [125.024498, 774.0], [293.090088, 556.0], [346.897308, 298.0], [433.717804, 274.0], [437.511414, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 328.204 Da; putative annotation: N/A; putative formula: C21H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345329", "EXTRACTSCAN": "23790", "SCANS": "23790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9703000000-ed2f1232ebf5520749aa"}, "peaks": [[59.012402, 278.0], [62.2607, 141.0], [64.735001, 150.0], [71.012199, 221.0], [72.991699, 236.0], [75.007202, 229.0], [78.554001, 181.0], [85.027802, 636.0], [94.511597, 162.0], [113.023201, 999.0], [113.0298, 171.0], [118.440498, 172.0], [125.189201, 178.0], [136.383301, 175.0], [149.057404, 196.0], [213.836502, 195.0], [345.208191, 908.0], [497.437592, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eugenitol (delta mass: 87.9797 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E39_NEG:scan:2083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345330", "EXTRACTSCAN": "23791", "SCANS": "23791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aos-3960000000-a66322d803e768013f3b"}, "peaks": [[60.983398, 86.0], [71.215897, 164.0], [74.259598, 89.0], [76.0513, 84.0], [79.955803, 125.0], [80.9636, 74.0], [81.033203, 96.0], [83.848, 83.0], [91.584297, 90.0], [93.033302, 100.0], [96.958603, 80.0], [107.011803, 95.0], [108.879997, 74.0], [119.048698, 600.0], [136.015396, 189.0], [140.526199, 76.0], [147.043793, 491.0], [149.023499, 82.0], [151.038696, 190.0], [156.997894, 79.0], [161.021194, 83.0], [161.059601, 123.0], [166.026001, 78.0], [175.037903, 108.0], [177.053604, 110.0], [191.736603, 110.0], [205.049805, 999.0], [212.212402, 87.0], [222.039597, 84.0], [249.039703, 242.0], [254.203903, 79.0], [293.032013, 174.0], [293.068512, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 106.0416 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345331", "EXTRACTSCAN": "23792", "SCANS": "23792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-3900000000-0cc0969e1437deef68af"}, "peaks": [[83.947502, 10.0], [85.029297, 880.0], [89.486198, 13.0], [96.960197, 22.0], [111.008904, 359.0], [129.019608, 999.0], [154.998795, 96.0], [173.009293, 902.0], [235.083801, 16.0], [253.056198, 10.0], [279.05011, 26.0], [279.075195, 23.0], [279.163788, 26.0], [279.232208, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2-Hydroxyphenyl)-1H-benzimidazole (delta mass: 188.1115 Da; putative annotation: N/A; putative formula: C13H17O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P6_A1-A12_NEG:scan:4356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345332", "EXTRACTSCAN": "23793", "SCANS": "23793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-911802d6be5ee4ca38ac"}, "peaks": [[141.0914, 46.0], [173.524597, 41.0], [181.083801, 108.0], [183.099396, 63.0], [209.078796, 999.0], [210.082001, 67.0], [379.159485, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 132.0705 Da; putative annotation: N/A; putative formula: C6H13OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:3594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345333", "EXTRACTSCAN": "23794", "SCANS": "23794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0419300000-3d49ebf9c8f132fe8ede"}, "peaks": [[128.036697, 72.0], [131.069397, 544.0], [190.081207, 87.0], [195.802597, 44.0], [207.079193, 46.0], [263.094696, 103.0], [263.106201, 77.0], [307.095215, 999.0], [307.135712, 111.0], [335.085907, 116.0], [377.115112, 185.0], [395.177185, 189.0], [439.141113, 265.0], [439.185486, 265.0], [439.232788, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 80.063 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:2543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345334", "EXTRACTSCAN": "23795", "SCANS": "23795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-e1669b3e4be2753e122d"}, "peaks": [[71.518501, 30.0], [82.746101, 38.0], [92.2855, 37.0], [98.917503, 37.0], [108.429398, 36.0], [121.751099, 40.0], [149.058701, 39.0], [166.673004, 35.0], [205.087494, 43.0], [221.0811, 144.0], [222.210693, 98.0], [222.233505, 38.0], [231.065994, 107.0], [231.100998, 46.0], [241.1595, 625.0], [245.1185, 935.0], [245.146698, 77.0], [249.076706, 999.0], [328.985504, 45.0], [329.138885, 110.0], [329.272797, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 100.053 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:9882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345335", "EXTRACTSCAN": "23796", "SCANS": "23796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gi-0920000000-80164699b7ce7bd0c1d4"}, "peaks": [[128.034103, 762.0], [174.051804, 999.0], [181.898499, 454.0], [186.884201, 230.0], [202.085297, 478.0], [230.127106, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 93.0504 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:4359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345336", "EXTRACTSCAN": "23797", "SCANS": "23797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl0-9600000000-abbad8820cefc606508b"}, "peaks": [[58.037399, 74.0], [59.013199, 297.0], [60.016499, 129.0], [61.065102, 72.0], [68.627602, 65.0], [69.441299, 70.0], [71.013397, 768.0], [71.510696, 70.0], [72.016701, 617.0], [74.032303, 94.0], [74.961098, 77.0], [75.640198, 76.0], [86.032501, 110.0], [89.024101, 328.0], [90.027298, 203.0], [101.0243, 342.0], [102.027702, 529.0], [124.551498, 89.0], [124.561401, 76.0], [164.064499, 155.0], [182.075394, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 418.2938 Da; putative annotation: N/A; putative formula: C23H46O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345337", "EXTRACTSCAN": "23798", "SCANS": "23798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2910000000-8b5ef8faf5031ab9be13"}, "peaks": [[59.012199, 106.0], [59.805099, 46.0], [71.010696, 53.0], [73.027496, 46.0], [81.036102, 46.0], [83.011497, 53.0], [87.005997, 106.0], [89.021896, 309.0], [97.029602, 159.0], [101.023598, 405.0], [102.381302, 46.0], [112.6847, 46.0], [113.019096, 53.0], [113.186501, 46.0], [115.040604, 53.0], [119.0345, 106.0], [125.028198, 46.0], [129.013107, 46.0], [131.035507, 46.0], [143.033997, 306.0], [161.044693, 999.0], [163.030396, 46.0], [164.903793, 46.0], [168.416199, 46.0], [179.055099, 827.0], [181.241302, 46.0], [182.910095, 46.0], [221.070999, 46.0], [251.076706, 46.0], [254.154694, 46.0], [254.993301, 53.0], [255.114502, 46.0], [263.074799, 159.0], [281.081909, 53.0], [341.112488, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 116.047 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_D5:scan:85", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345338", "EXTRACTSCAN": "23799", "SCANS": "23799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-6902000000-3dc7d5aa9f1841609f42"}, "peaks": [[57.033798, 160.0], [59.013199, 935.0], [71.013298, 403.0], [72.992401, 183.0], [73.028801, 158.0], [75.008202, 213.0], [78.958504, 261.0], [83.050003, 271.0], [85.028801, 272.0], [87.008598, 253.0], [87.044701, 166.0], [89.024101, 449.0], [95.049797, 92.0], [97.029198, 221.0], [97.065697, 135.0], [99.0448, 230.0], [99.081299, 109.0], [101.024498, 246.0], [109.065598, 139.0], [111.045303, 153.0], [111.081299, 114.0], [113.024399, 297.0], [115.039703, 229.0], [119.034798, 129.0], [123.045097, 202.0], [123.081497, 107.0], [125.024399, 100.0], [125.060898, 198.0], [127.040199, 141.0], [129.055801, 237.0], [131.071304, 258.0], [139.076797, 132.0], [145.086899, 763.0], [146.090393, 119.0], [147.045105, 633.0], [147.065994, 590.0], [147.092896, 141.0], [152.996094, 124.0], [159.030106, 249.0], [165.055695, 96.0], [165.092697, 140.0], [173.081802, 126.0], [175.097595, 488.0], [181.072205, 101.0], [195.065796, 107.0], [201.041, 199.0], [283.15509, 159.0], [327.10849, 265.0], [327.145111, 999.0], [327.181213, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 47.9401 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Nov_m22:scan:120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345339", "EXTRACTSCAN": "23800", "SCANS": "23800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-8900000000-812312a55eda9b16e464"}, "peaks": [[57.029598, 98.0], [59.008701, 114.0], [68.992599, 24.0], [71.0084, 408.0], [71.074898, 15.0], [71.811897, 29.0], [73.024498, 35.0], [78.954803, 682.0], [79.9533, 60.0], [80.961502, 33.0], [83.010002, 132.0], [85.026199, 109.0], [87.005997, 120.0], [89.021599, 149.0], [92.926399, 66.0], [96.959396, 18.0], [96.968697, 392.0], [97.028603, 17.0], [99.007896, 546.0], [101.023399, 29.0], [108.019302, 32.0], [110.9842, 62.0], [111.007896, 318.0], [112.987198, 999.0], [113.023499, 18.0], [113.990601, 32.0], [115.0028, 63.0], [117.018303, 22.0], [124.006699, 136.0], [124.014503, 19.0], [129.018494, 178.0], [131.626404, 17.0], [135.030701, 81.0], [136.932007, 17.0], [142.676697, 15.0], [142.998001, 87.0], [151.025406, 174.0], [154.011093, 22.0], [161.044693, 87.0], [166.017593, 26.0], [167.020493, 83.0], [168.027802, 105.0], [168.042694, 115.0], [170.937698, 17.0], [173.008194, 163.0], [179.055496, 355.0], [180.059097, 19.0], [191.020401, 19.0], [208.986801, 17.0], [226.996704, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cinchonamine CollisionEnergy:205060 (delta mass: 57.9632 Da; putative annotation: N/A; putative formula: H-2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_163_H3_DD_Neg:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345340", "EXTRACTSCAN": "23801", "SCANS": "23801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-58588dc5d71f78447ebd"}, "peaks": [[251.136002, 91.0], [284.949097, 106.0], [291.217804, 13.0], [295.186096, 999.0], [309.10199, 26.0], [335.218811, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:21:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345341", "EXTRACTSCAN": "23802", "SCANS": "23802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-a2d3c651e9033bd0b8ca"}, "peaks": [[51.7999, 12.0], [55.992802, 18.0], [94.058998, 18.0], [94.065399, 217.0], [108.044601, 44.0], [109.039803, 14.0], [122.060402, 397.0], [122.07, 14.0], [134.060501, 15.0], [136.039398, 28.0], [136.076096, 999.0], [138.055298, 133.0], [138.964493, 34.0], [139.050003, 17.0], [146.060806, 20.0], [154.959, 27.0], [164.071198, 259.0], [181.990997, 27.0], [182.045105, 38.0], [182.064804, 27.0], [182.081802, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_5LM_BESC-13-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run150:scan:5739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345342", "EXTRACTSCAN": "23803", "SCANS": "23803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9360000000-90816e856a07720ca846"}, "peaks": [[59.013199, 578.0], [69.033897, 50.0], [71.013298, 106.0], [72.992599, 33.0], [83.013496, 80.0], [85.029099, 82.0], [87.008499, 445.0], [91.883904, 27.0], [97.029404, 128.0], [99.008797, 97.0], [99.817802, 21.0], [111.009697, 31.0], [112.399902, 22.0], [113.024498, 36.0], [127.040199, 23.0], [129.019394, 267.0], [141.019501, 64.0], [157.050095, 28.0], [159.029602, 98.0], [180.478607, 22.0], [191.056, 99.0], [201.0401, 138.0], [209.065994, 27.0], [251.077103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 100.0162 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_18:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345343", "EXTRACTSCAN": "23804", "SCANS": "23804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9750000000-d7bc3c33cd40af592f8b"}, "peaks": [[57.033699, 116.0], [59.012901, 529.0], [67.017799, 227.0], [69.033699, 163.0], [71.012901, 284.0], [72.992104, 200.0], [73.028603, 255.0], [75.007797, 563.0], [77.456802, 114.0], [78.958397, 179.0], [83.012802, 170.0], [85.028297, 588.0], [87.007698, 256.0], [93.033401, 178.0], [95.013, 187.0], [97.028702, 225.0], [99.007698, 218.0], [101.023499, 289.0], [103.771797, 123.0], [109.028297, 155.0], [111.008003, 362.0], [111.044601, 220.0], [125.023697, 210.0], [127.039597, 174.0], [128.010895, 174.0], [129.018997, 224.0], [137.023895, 200.0], [139.003204, 428.0], [143.034607, 187.0], [149.060501, 313.0], [152.210999, 132.0], [153.018707, 267.0], [165.1138, 113.0], [171.029999, 130.0], [204.103195, 215.0], [204.522507, 140.0], [218.228302, 124.0], [225.717804, 230.0], [247.108597, 365.0], [291.061798, 207.0], [291.099609, 999.0], [291.143005, 563.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 26.8729 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345344", "EXTRACTSCAN": "23805", "SCANS": "23805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390000000-93d07dd23b532fbe7c46"}, "peaks": [[54.360199, 14.0], [55.716301, 14.0], [55.909199, 14.0], [66.202698, 14.0], [67.499496, 14.0], [92.084198, 13.0], [104.9925, 12.0], [109.523697, 15.0], [118.156998, 14.0], [121.371803, 13.0], [132.426804, 13.0], [132.980896, 76.0], [138.965103, 17.0], [160.975494, 137.0], [160.983002, 17.0], [182.9543, 134.0], [184.557098, 14.0], [184.970093, 15.0], [188.974899, 19.0], [189.182404, 13.0], [202.068497, 11.0], [202.078598, 999.0], [203.082001, 153.0], [210.9505, 43.0], [216.968307, 35.0], [228.935394, 32.0], [228.960403, 28.0], [229.145599, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 727.5612 Da; putative annotation: N/A; putative formula: C42H73N5O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "906.617000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Nov_m15:scan:1686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345345", "EXTRACTSCAN": "23806", "SCANS": "23806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9810000030-609acb5f62d5adceea0c"}, "peaks": [[68.685402, 19.0], [69.491203, 16.0], [71.0084, 999.0], [72.011703, 25.0], [72.988098, 38.0], [73.024498, 144.0], [78.037201, 19.0], [78.954803, 410.0], [83.010101, 73.0], [85.026299, 212.0], [87.005997, 128.0], [89.021599, 562.0], [90.695999, 18.0], [95.012398, 80.0], [97.028397, 74.0], [99.924698, 115.0], [101.023499, 578.0], [108.203903, 21.0], [110.983704, 24.0], [113.023499, 406.0], [115.919601, 197.0], [116.919899, 40.0], [116.927498, 556.0], [117.927696, 120.0], [118.925903, 24.0], [119.033997, 121.0], [131.034103, 47.0], [143.034103, 77.0], [143.251602, 19.0], [144.922897, 21.0], [152.9953, 111.0], [161.0448, 105.0], [179.055496, 212.0], [200.728104, 23.0], [237.222397, 100.0], [255.232101, 79.0], [280.264008, 203.0], [283.264893, 33.0], [407.258911, 31.0], [536.504578, 31.0], [680.547424, 102.0], [698.559082, 171.0], [699.557373, 27.0], [860.611023, 786.0], [861.615417, 379.0], [862.617981, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 346.1272 Da; putative annotation: Harpagide; putative formula: C15H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097148_n:scan:676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345346", "EXTRACTSCAN": "23807", "SCANS": "23807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9500000000-b04d18ea1d07c8744d33"}, "peaks": [[59.012299, 744.0], [61.078999, 254.0], [61.720299, 231.0], [63.806499, 263.0], [71.012299, 864.0], [71.049698, 242.0], [76.735001, 281.0], [78.147598, 263.0], [85.028, 581.0], [88.3769, 257.0], [89.022797, 999.0], [89.114899, 291.0], [99.0075, 422.0], [101.022903, 773.0], [113.022903, 891.0], [116.502098, 269.0], [119.033302, 411.0], [137.5896, 314.0], [139.087402, 289.0], [143.0336, 412.0], [258.007111, 375.0], [475.408813, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 40.0 eV (delta mass: 162.0529 Da; putative annotation: D-Fructose; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_A1:scan:135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345347", "EXTRACTSCAN": "23808", "SCANS": "23808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-055r-9511000000-21390fdd89480680a117"}, "peaks": [[50.788399, 276.0], [51.765701, 268.0], [57.441399, 294.0], [57.445702, 305.0], [59.013199, 632.0], [63.214199, 372.0], [63.620701, 293.0], [76.5606, 316.0], [84.562202, 323.0], [89.023903, 999.0], [101.0243, 444.0], [105.985703, 348.0], [108.665298, 335.0], [117.8423, 325.0], [118.1689, 422.0], [179.056396, 536.0], [223.685898, 377.0], [280.910797, 341.0], [383.121307, 626.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-1H-indole (delta mass: 129.9801 Da; putative annotation: N/A; putative formula: C6H-2N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS146:global_negative_QC9_3:scan:191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345348", "EXTRACTSCAN": "23809", "SCANS": "23809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-d9353553f35f268d3e59"}, "peaks": [[113.0896, 13.0], [130.069702, 151.0], [131.055496, 336.0], [174.071503, 10.0], [179.015594, 14.0], [217.161499, 28.0], [218.148605, 319.0], [219.039505, 202.0], [220.323593, 14.0], [243.064499, 115.0], [244.035294, 999.0], [244.971405, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 66.0379 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345349", "EXTRACTSCAN": "23810", "SCANS": "23810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9611100000-e5a1c4630c3daa5f655f"}, "peaks": [[57.0336, 165.0], [59.012798, 545.0], [59.303902, 121.0], [69.0336, 232.0], [71.012703, 336.0], [72.991997, 362.0], [73.012001, 133.0], [73.028397, 394.0], [75.007599, 461.0], [77.832802, 139.0], [80.963997, 157.0], [83.049103, 303.0], [85.028397, 589.0], [87.0075, 350.0], [97.028702, 337.0], [99.043999, 305.0], [101.023399, 407.0], [107.049599, 167.0], [109.028603, 226.0], [110.124702, 146.0], [111.043999, 316.0], [112.039497, 203.0], [115.039101, 176.0], [122.060303, 170.0], [123.044197, 235.0], [124.039902, 212.0], [125.060204, 137.0], [127.075401, 143.0], [136.039597, 185.0], [138.055603, 383.0], [141.054794, 152.0], [152.070007, 164.0], [158.204697, 143.0], [193.225204, 138.0], [215.105606, 137.0], [219.809296, 374.0], [219.836502, 528.0], [319.159088, 149.0], [329.112793, 157.0], [331.1297, 166.0], [361.1362, 330.0], [371.130402, 242.0], [407.145813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 101.0734 Da; putative annotation: N/A; putative formula: C5H12NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M4-0803-NEG:scan:4775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345350", "EXTRACTSCAN": "23811", "SCANS": "23811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0950000000-ed9398be17f7acb5269e"}, "peaks": [[81.033401, 72.0], [109.028099, 209.0], [122.031303, 251.0], [122.039902, 221.0], [150.029297, 229.0], [150.0383, 33.0], [177.056, 71.0], [179.108002, 965.0], [207.100296, 999.0], [251.156403, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 304.0587 Da; putative annotation: N/A; putative formula: C18H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345351", "EXTRACTSCAN": "23812", "SCANS": "23812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9520300000-4099a4feaa3e98d867ed"}, "peaks": [[59.012901, 455.0], [71.012802, 398.0], [72.991997, 855.0], [73.028397, 604.0], [75.007698, 274.0], [83.0131, 335.0], [85.028503, 441.0], [87.007797, 650.0], [87.043999, 244.0], [88.526802, 192.0], [89.023102, 265.0], [95.048798, 263.0], [97.028801, 226.0], [99.044197, 311.0], [101.023102, 266.0], [105.242203, 222.0], [107.048897, 236.0], [113.023201, 335.0], [116.927696, 337.0], [125.059898, 220.0], [133.050003, 397.0], [135.081299, 215.0], [151.0755, 265.0], [161.059692, 242.0], [163.074997, 240.0], [167.069504, 186.0], [177.093002, 218.0], [220.327698, 999.0], [229.086594, 242.0], [255.106293, 268.0], [300.167694, 210.0], [411.13031, 378.0], [455.1203, 736.0], [455.161102, 858.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 220.0452 Da; putative annotation: N/A; putative formula: C6H12N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345352", "EXTRACTSCAN": "23813", "SCANS": "23813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-4940000000-78ac524a5db5662ceacd"}, "peaks": [[53.588799, 115.0], [59.012699, 244.0], [64.376198, 107.0], [66.771301, 174.0], [71.012802, 234.0], [77.512199, 116.0], [89.023201, 383.0], [101.022797, 205.0], [110.216003, 111.0], [116.6157, 119.0], [127.050598, 135.0], [128.034607, 726.0], [134.1577, 126.0], [146.170898, 133.0], [148.878296, 148.0], [163.060593, 999.0], [167.217697, 116.0], [205.071396, 181.0], [209.091705, 151.0], [222.030304, 167.0], [223.082108, 188.0], [289.57901, 124.0], [295.103088, 620.0], [306.200989, 147.0], [363.560089, 122.0], [401.164398, 242.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 408.1795 Da; putative annotation: N/A; putative formula: C22H32O3S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345353", "EXTRACTSCAN": "23814", "SCANS": "23814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-8920000000-30e5fcbd41e1a910a9ea"}, "peaks": [[55.017899, 178.0], [57.033699, 235.0], [59.012901, 365.0], [71.013, 272.0], [72.992104, 533.0], [73.028397, 731.0], [75.007698, 486.0], [83.049103, 180.0], [85.028702, 397.0], [87.007896, 410.0], [87.0439, 287.0], [89.023804, 246.0], [95.048897, 191.0], [97.028503, 354.0], [99.007797, 317.0], [99.044197, 377.0], [101.0233, 328.0], [108.404503, 182.0], [109.028397, 280.0], [111.008102, 202.0], [111.044601, 358.0], [112.9851, 267.0], [113.023697, 280.0], [116.927498, 264.0], [123.043602, 234.0], [125.023697, 236.0], [125.058601, 164.0], [135.044601, 179.0], [137.060104, 365.0], [139.039398, 356.0], [139.075195, 194.0], [143.0336, 212.0], [151.039505, 253.0], [153.054504, 214.0], [160.8414, 366.0], [161.059601, 183.0], [162.839005, 317.0], [165.055603, 253.0], [169.514404, 167.0], [179.071396, 206.0], [218.670898, 999.0], [218.698196, 673.0], [250.949295, 160.0], [300.991211, 163.0], [303.145386, 256.0], [569.229309, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 384.2149 Da; putative annotation: N/A; putative formula: C20H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S1p:scan:3067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345354", "EXTRACTSCAN": "23815", "SCANS": "23815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5803090000-818584b47bee92e09eb9"}, "peaks": [[52.083099, 24.0], [58.808399, 33.0], [59.012199, 214.0], [61.9869, 251.0], [69.098297, 52.0], [69.102097, 66.0], [71.012299, 174.0], [73.027901, 30.0], [73.918503, 25.0], [89.022903, 343.0], [96.958603, 32.0], [101.006302, 27.0], [101.023003, 66.0], [113.023102, 111.0], [119.0336, 66.0], [125.0233, 157.0], [131.033707, 44.0], [149.044907, 35.0], [179.054993, 467.0], [191.055206, 971.0], [192.058899, 36.0], [206.044601, 35.0], [221.754593, 30.0], [271.0242, 109.0], [287.055695, 44.0], [339.087799, 128.0], [367.212708, 677.0], [368.214294, 45.0], [394.068909, 109.0], [413.083008, 46.0], [529.266113, 999.0], [530.269775, 50.0], [531.151428, 69.0], [575.120178, 439.0], [575.198486, 236.0], [575.275879, 403.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 390.2253 Da; putative annotation: N/A; putative formula: C19H34O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:3076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345355", "EXTRACTSCAN": "23816", "SCANS": "23816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0603-9401100000-abd7eb200d95acfbc4d1"}, "peaks": [[52.368099, 78.0], [55.018501, 89.0], [59.013802, 637.0], [68.995796, 999.0], [71.013802, 320.0], [73.029404, 305.0], [74.415604, 93.0], [75.192299, 86.0], [83.352798, 85.0], [85.029404, 142.0], [89.0243, 111.0], [91.462898, 830.0], [93.607597, 107.0], [101.024399, 300.0], [112.985703, 514.0], [123.008698, 215.0], [124.016502, 318.0], [161.045303, 291.0], [188.797897, 114.0], [255.159393, 145.0], [309.689392, 117.0], [373.223999, 481.0], [483.187408, 473.0], [505.264587, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 206.0946 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345356", "EXTRACTSCAN": "23817", "SCANS": "23817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gr-9810100000-0b6936885de949f6fbac"}, "peaks": [[57.033401, 187.0], [59.012798, 547.0], [69.033501, 239.0], [71.012703, 374.0], [72.991898, 753.0], [73.028503, 512.0], [75.007599, 667.0], [81.033401, 249.0], [83.049004, 290.0], [85.028297, 634.0], [87.007599, 694.0], [87.044403, 192.0], [95.0494, 224.0], [97.028503, 324.0], [99.007797, 182.0], [99.044296, 306.0], [101.0233, 317.0], [107.049202, 296.0], [109.0289, 192.0], [111.044098, 312.0], [112.0392, 190.0], [113.023201, 311.0], [115.039101, 321.0], [121.065498, 192.0], [123.044098, 359.0], [124.038902, 158.0], [125.0243, 197.0], [125.059898, 335.0], [127.039001, 249.0], [129.017502, 153.0], [135.0439, 187.0], [137.060303, 240.0], [139.039398, 296.0], [139.075394, 218.0], [149.059906, 210.0], [151.0383, 155.0], [153.055206, 291.0], [163.075699, 203.0], [167.070999, 167.0], [177.0923, 238.0], [181.087006, 213.0], [205.086105, 202.0], [209.082001, 208.0], [225.767807, 306.0], [231.064896, 207.0], [373.027191, 162.0], [395.130493, 315.0], [399.123199, 151.0], [431.143585, 999.0], [431.204407, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 254.1675 Da; putative annotation: N/A; putative formula: C11H22N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ114_neg_1:scan:3229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345357", "EXTRACTSCAN": "23818", "SCANS": "23818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gm-9522300000-1dbfdf69afb5a91d7607"}, "peaks": [[57.0336, 538.0], [59.012798, 691.0], [69.0336, 163.0], [71.012802, 331.0], [71.049202, 253.0], [72.992302, 360.0], [73.028503, 380.0], [78.917801, 324.0], [79.956596, 197.0], [80.915703, 417.0], [83.049103, 372.0], [85.028503, 259.0], [87.007896, 327.0], [95.049103, 210.0], [96.959099, 438.0], [97.028603, 303.0], [97.064796, 208.0], [111.044197, 229.0], [111.080002, 169.0], [112.9851, 164.0], [115.038902, 203.0], [116.927597, 226.0], [121.065498, 260.0], [125.0233, 182.0], [125.059799, 230.0], [126.9039, 340.0], [127.039398, 193.0], [133.064697, 158.0], [135.044998, 219.0], [135.080902, 227.0], [137.059494, 160.0], [175.112198, 201.0], [177.091003, 155.0], [217.121094, 191.0], [220.2686, 777.0], [271.168793, 208.0], [297.185211, 183.0], [297.222412, 200.0], [299.202606, 162.0], [303.160309, 224.0], [309.182312, 158.0], [315.196289, 176.0], [315.233307, 230.0], [341.211914, 275.0], [359.22229, 223.0], [385.243286, 231.0], [403.254303, 252.0], [429.222198, 178.0], [447.244202, 632.0], [491.232086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 304.1678 Da; putative annotation: N/A; putative formula: C18H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ68_neg_1:scan:2930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345358", "EXTRACTSCAN": "23819", "SCANS": "23819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9511200000-8689f08858ba6bca5eb8"}, "peaks": [[57.0336, 586.0], [59.012901, 863.0], [71.012802, 193.0], [71.049301, 166.0], [72.992302, 337.0], [73.028503, 347.0], [75.0075, 144.0], [79.956497, 220.0], [80.9161, 164.0], [80.964401, 204.0], [83.0494, 193.0], [85.028503, 305.0], [87.007698, 463.0], [87.043999, 172.0], [95.0494, 187.0], [96.959, 668.0], [97.028503, 188.0], [97.065498, 167.0], [99.044197, 268.0], [109.065201, 174.0], [111.044403, 144.0], [113.0597, 301.0], [116.927803, 286.0], [121.065399, 156.0], [123.080704, 222.0], [125.023201, 168.0], [125.059898, 173.0], [126.904503, 308.0], [135.080795, 155.0], [137.059494, 186.0], [139.038696, 187.0], [139.075104, 237.0], [149.096298, 232.0], [151.112, 149.0], [153.091293, 187.0], [160.841003, 200.0], [175.1129, 159.0], [191.105698, 153.0], [217.158905, 193.0], [220.283005, 544.0], [269.193207, 143.0], [303.159393, 283.0], [331.189087, 160.0], [331.229187, 277.0], [375.217102, 250.0], [393.2323, 190.0], [419.208313, 172.0], [437.21579, 454.0], [463.195404, 272.0], [481.201294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 49.0246 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:8041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345359", "EXTRACTSCAN": "23820", "SCANS": "23820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02dj-0907000000-9303fe0d17bca232cc01"}, "peaks": [[57.033699, 10.0], [59.013, 13.0], [85.028801, 17.0], [86.032501, 15.0], [91.912498, 12.0], [99.044899, 22.0], [101.0242, 14.0], [121.029404, 46.0], [122.037399, 16.0], [132.022095, 14.0], [135.044998, 58.0], [136.048401, 39.0], [146.960999, 20.0], [149.018204, 21.0], [149.024307, 531.0], [150.027405, 44.0], [150.032394, 214.0], [151.0354, 46.0], [163.039993, 28.0], [164.048004, 347.0], [165.055695, 655.0], [166.058701, 128.0], [167.071304, 13.0], [167.138794, 10.0], [174.955902, 110.0], [180.042892, 34.0], [181.087402, 30.0], [187.097305, 18.0], [195.066101, 188.0], [196.070007, 40.0], [207.066406, 16.0], [209.072296, 19.0], [221.082001, 10.0], [259.024597, 11.0], [259.996002, 13.0], [267.687103, 10.0], [283.097198, 13.0], [284.101013, 17.0], [314.097107, 12.0], [314.115906, 400.0], [315.119385, 170.0], [316.121796, 27.0], [327.114197, 16.0], [329.139587, 999.0], [330.142914, 481.0], [331.144714, 87.0], [335.0401, 15.0], [343.119293, 20.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 263.9297 Da; putative annotation: N/A; putative formula: C6HO10P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.954000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:5786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345360", "EXTRACTSCAN": "23821", "SCANS": "23821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-3921100000-36b8edd0799883013ff2"}, "peaks": [[59.012501, 224.0], [71.012497, 61.0], [72.9916, 51.0], [74.023201, 158.0], [75.006897, 60.0], [78.957497, 83.0], [85.028099, 267.0], [87.007698, 49.0], [89.022697, 97.0], [90.931801, 84.0], [95.012398, 133.0], [96.967903, 51.0], [99.006699, 167.0], [103.002296, 51.0], [106.926804, 45.0], [110.973999, 85.0], [111.007202, 57.0], [112.936501, 145.0], [112.983902, 77.0], [113.022797, 999.0], [114.054901, 47.0], [114.933197, 77.0], [120.897598, 130.0], [124.0056, 58.0], [127.871803, 118.0], [144.942001, 220.0], [148.908005, 259.0], [148.936798, 97.0], [150.905304, 153.0], [156.957001, 83.0], [158.957596, 62.0], [162.839706, 211.0], [172.951599, 103.0], [175.023193, 369.0], [176.902603, 232.0], [178.900696, 66.0], [184.952393, 104.0], [192.064896, 107.0], [192.957199, 124.0], [193.068497, 119.0], [200.946198, 206.0], [202.947601, 187.0], [220.560501, 47.0], [233.622192, 47.0], [288.966797, 356.0], [290.963013, 202.0], [326.9422, 714.0], [394.896088, 92.0], [438.887604, 681.0], [438.95401, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 96.0487 Da; putative annotation: N/A; putative formula: C6H9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:1247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345361", "EXTRACTSCAN": "23822", "SCANS": "23822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-8921100000-b59979dbf257c50d3fc4"}, "peaks": [[57.0336, 379.0], [59.012798, 875.0], [71.012802, 352.0], [72.992104, 848.0], [73.028503, 259.0], [80.964302, 415.0], [83.049202, 256.0], [85.028397, 445.0], [87.007797, 999.0], [89.023102, 227.0], [95.049202, 311.0], [96.959198, 293.0], [99.007797, 285.0], [99.044098, 281.0], [101.023399, 330.0], [109.028397, 249.0], [111.007599, 405.0], [111.044296, 422.0], [113.0233, 362.0], [115.0392, 321.0], [116.927696, 447.0], [123.044197, 384.0], [123.080498, 221.0], [125.023499, 359.0], [125.059898, 250.0], [139.039307, 243.0], [147.0811, 280.0], [149.060196, 242.0], [150.890594, 221.0], [159.080902, 272.0], [161.096298, 218.0], [163.075806, 291.0], [173.096695, 304.0], [175.075394, 218.0], [187.112396, 294.0], [189.091904, 305.0], [203.070801, 231.0], [209.706802, 297.0], [211.162903, 244.0], [215.107605, 316.0], [229.123093, 404.0], [231.139694, 217.0], [255.138107, 233.0], [303.503387, 264.0], [361.12851, 292.0], [379.105194, 230.0], [405.118713, 367.0], [423.095703, 279.0], [423.132507, 320.0], [449.109009, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 549.2446 Da; putative annotation: N/A; putative formula: C26H31N9O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:2966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345362", "EXTRACTSCAN": "23823", "SCANS": "23823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-5965000000-9c3f2fa627cc68b5d3b3"}, "peaks": [[71.012199, 146.0], [71.012802, 267.0], [71.013397, 375.0], [71.013901, 321.0], [71.014503, 194.0], [72.992599, 203.0], [72.993103, 196.0], [85.027603, 150.0], [85.028297, 304.0], [85.029099, 464.0], [85.0298, 449.0], [85.030502, 286.0], [85.031303, 134.0], [95.013702, 144.0], [113.0215, 298.0], [113.022697, 622.0], [113.023804, 967.0], [113.025002, 969.0], [113.0261, 626.0], [113.027199, 305.0], [175.021698, 197.0], [175.023895, 300.0], [175.026093, 288.0], [175.028305, 182.0], [193.033096, 161.0], [193.035706, 187.0], [198.087708, 178.0], [198.090393, 294.0], [198.093002, 340.0], [198.095703, 241.0], [213.111404, 161.0], [213.114395, 253.0], [213.117294, 258.0], [213.1203, 167.0], [228.133301, 339.0], [228.136505, 574.0], [228.139801, 713.0], [228.143097, 533.0], [228.146301, 305.0], [258.141693, 172.0], [258.145599, 301.0], [258.149506, 402.0], [258.153503, 322.0], [258.15741, 191.0], [302.127014, 274.0], [302.131989, 599.0], [302.136993, 950.0], [302.141907, 999.0], [302.146912, 666.0], [302.151886, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Harmol Hydrochloride (delta mass: 78.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S001:scan:9675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345363", "EXTRACTSCAN": "23824", "SCANS": "23824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0920000000-22df6353709148e185bb"}, "peaks": [[121.029602, 186.0], [122.036003, 373.0], [182.062103, 680.0], [183.058197, 171.0], [197.0802, 999.0], [231.965897, 514.0], [233.987595, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 212.0455 Da; putative annotation: N/A; putative formula: C2H4N12O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096871_n:scan:993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345364", "EXTRACTSCAN": "23825", "SCANS": "23825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1901000000-df9afead2d82f301cd7d"}, "peaks": [[51.251801, 56.0], [59.012299, 182.0], [69.029297, 62.0], [71.012299, 154.0], [74.204697, 64.0], [89.023102, 73.0], [91.901703, 103.0], [95.670998, 66.0], [101.023201, 98.0], [116.801903, 71.0], [149.059799, 299.0], [157.085297, 112.0], [161.059601, 141.0], [165.054703, 525.0], [167.034897, 89.0], [175.096603, 122.0], [179.070404, 999.0], [181.050598, 100.0], [182.0578, 212.0], [195.065796, 457.0], [196.073593, 105.0], [197.045197, 294.0], [197.081406, 724.0], [213.076599, 120.0], [241.107697, 96.0], [249.077301, 104.0], [311.076813, 88.0], [341.089203, 206.0], [343.11969, 374.0], [368.876892, 79.0], [393.156311, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 54.982 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC17:scan:7840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345365", "EXTRACTSCAN": "23826", "SCANS": "23826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0390000000-95faf7e419cfebb9b584"}, "peaks": [[123.0467, 815.0], [133.588806, 95.0], [151.041107, 999.0], [208.980896, 804.0], [223.026398, 329.0], [223.026398, 558.0], [223.028793, 234.0], [223.028793, 513.0], [223.028793, 904.0], [223.035904, 95.0], [223.076202, 212.0], [224.019394, 737.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 408.3895 Da; putative annotation: N/A; putative formula: C26H52N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.425000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray004_MX746019_negLIPIDS_39-039:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345366", "EXTRACTSCAN": "23827", "SCANS": "23827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-7921471000-f3715769dbc0739a1c82"}, "peaks": [[54.472599, 116.0], [59.013699, 343.0], [71.013298, 216.0], [72.995102, 149.0], [75.009102, 346.0], [85.029404, 441.0], [85.0345, 206.0], [99.005501, 95.0], [111.008698, 161.0], [113.024498, 999.0], [113.030403, 132.0], [117.008904, 146.0], [149.935898, 95.0], [175.020996, 186.0], [175.027405, 256.0], [184.878601, 105.0], [186.882095, 109.0], [186.885895, 107.0], [192.562103, 110.0], [214.047302, 303.0], [214.059006, 101.0], [272.802704, 99.0], [277.218597, 105.0], [285.040588, 180.0], [313.845398, 110.0], [313.852112, 108.0], [325.238892, 135.0], [363.220001, 96.0], [417.312897, 164.0], [429.372589, 380.0], [464.893799, 115.0], [465.303009, 298.0], [466.307098, 93.0], [493.444885, 93.0], [505.868988, 205.0], [513.914978, 93.0], [528.397827, 152.0], [533.777283, 140.0], [565.443176, 145.0], [565.454224, 112.0], [582.321777, 146.0], [583.233093, 153.0], [583.250671, 163.0], [583.401672, 119.0], [584.229797, 95.0], [584.247375, 92.0], [587.391174, 183.0], [587.401489, 177.0], [601.239197, 157.0], [601.423096, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 29.8695 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_Control_A_Spent_medium______Run9:scan:5799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345367", "EXTRACTSCAN": "23828", "SCANS": "23828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054p-2900000000-9616eb426d180713c776"}, "peaks": [[53.961899, 83.0], [56.3358, 89.0], [67.878197, 94.0], [75.007599, 169.0], [83.697701, 96.0], [87.0075, 235.0], [105.017899, 535.0], [125.195702, 107.0], [129.018097, 508.0], [146.495697, 101.0], [146.882095, 121.0], [147.029007, 268.0], [186.547607, 97.0], [194.905502, 999.0], [195.050903, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 190.1365 Da; putative annotation: N/A; putative formula: C13H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_102:scan:3582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345368", "EXTRACTSCAN": "23829", "SCANS": "23829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9320000000-f390e554c13f9defc021"}, "peaks": [[51.471001, 173.0], [57.033199, 934.0], [59.0126, 999.0], [61.921101, 200.0], [71.012604, 190.0], [72.991898, 358.0], [73.028099, 604.0], [75.008102, 179.0], [80.964203, 260.0], [85.028, 359.0], [87.007401, 448.0], [87.043602, 424.0], [97.064003, 269.0], [99.006798, 258.0], [99.043198, 415.0], [111.078903, 230.0], [113.021004, 214.0], [113.058403, 210.0], [121.064796, 212.0], [123.078796, 294.0], [126.903198, 251.0], [127.074799, 255.0], [140.912903, 194.0], [149.098099, 284.0], [155.8134, 196.0], [189.125595, 241.0], [203.141296, 265.0], [217.161499, 263.0], [231.175201, 295.0], [275.200409, 339.0], [280.136688, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 614.25 Da; putative annotation: N/A; putative formula: C33H38N6O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0_Control_2_NEG:scan:1525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345369", "EXTRACTSCAN": "23830", "SCANS": "23830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xu-0000033900-7eb2de163e496f640384"}, "peaks": [[367.124512, 27.0], [368.125702, 28.0], [387.143402, 56.0], [403.142487, 25.0], [416.151398, 19.0], [417.153992, 185.0], [421.149994, 10.0], [471.166809, 23.0], [535.200684, 23.0], [564.201904, 24.0], [565.211426, 608.0], [577.208191, 21.0], [581.203796, 18.0], [583.227112, 42.0], [595.215576, 310.0], [599.211914, 28.0], [611.209473, 55.0], [612.220825, 66.0], [613.233521, 662.0], [619.218079, 64.0], [649.230225, 27.0], [667.234192, 155.0], [713.254395, 188.0], [725.269287, 30.0], [732.30603, 18.0], [743.26593, 406.0], [743.401428, 10.0], [755.263916, 36.0], [760.263489, 42.0], [761.288879, 999.0], [773.272705, 250.0], [778.280518, 17.0], [779.294312, 61.0], [790.27002, 22.0], [791.300171, 693.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 232.1071 Da; putative annotation: N/A; putative formula: C10H12N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:11603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345370", "EXTRACTSCAN": "23831", "SCANS": "23831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-2196000000-44fb7c305a58dd4d8eba"}, "peaks": [[52.497898, 38.0], [55.454399, 35.0], [56.367599, 35.0], [74.845703, 41.0], [75.904198, 40.0], [75.972504, 41.0], [79.560402, 38.0], [83.049896, 256.0], [84.919601, 43.0], [87.542198, 52.0], [89.247002, 39.0], [91.914101, 62.0], [100.618896, 42.0], [108.563599, 40.0], [119.027702, 46.0], [121.029503, 102.0], [128.797195, 39.0], [134.639999, 47.0], [139.871201, 43.0], [143.421906, 45.0], [147.635101, 39.0], [169.014099, 77.0], [205.087006, 374.0], [206.089996, 50.0], [223.131699, 191.0], [227.068893, 578.0], [228.072098, 85.0], [245.191299, 46.0], [249.110794, 308.0], [263.126312, 999.0], [264.129608, 83.0], [291.121399, 192.0], [294.695892, 48.0], [327.123993, 618.0], [327.21759, 66.0], [328.127106, 129.0], [349.105896, 939.0], [350.1091, 241.0], [351.109406, 64.0], [413.200195, 47.0], [417.453705, 47.0], [459.561401, 53.0], [486.682404, 47.0], [617.277222, 50.0], [622.184204, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 219.0739 Da; putative annotation: N/A; putative formula: C8H13NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_78RM_BESC-904-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run914:scan:4104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345371", "EXTRACTSCAN": "23832", "SCANS": "23832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-2910000000-0170b0202685fb6f356b"}, "peaks": [[54.319199, 11.0], [59.013199, 92.0], [71.013298, 103.0], [72.9925, 13.0], [79.495796, 12.0], [84.8815, 12.0], [89.0242, 293.0], [92.391602, 11.0], [101.024399, 138.0], [113.024399, 46.0], [119.035103, 96.0], [128.035294, 999.0], [131.034897, 71.0], [149.045593, 545.0], [166.039597, 14.0], [166.054306, 293.0], [179.055893, 44.0], [221.067001, 21.0], [239.077301, 301.0], [248.057693, 107.0], [286.077698, 35.0], [368.121399, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 868.4825 Da; putative annotation: N/A; putative formula: C45H72O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1047.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ140_neg_1:scan:4457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345372", "EXTRACTSCAN": "23833", "SCANS": "23833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6910240240-001fea7c435532ac41f5"}, "peaks": [[72.799698, 62.0], [75.565498, 57.0], [85.028603, 230.0], [89.023499, 582.0], [95.012299, 104.0], [97.028503, 80.0], [101.023399, 348.0], [113.023399, 830.0], [119.034401, 109.0], [125.023697, 81.0], [142.026398, 91.0], [143.0345, 213.0], [161.044998, 192.0], [162.141495, 68.0], [172.307007, 60.0], [179.054504, 142.0], [214.789001, 64.0], [223.207001, 74.0], [225.159302, 133.0], [240.712601, 70.0], [276.540192, 66.0], [379.645905, 66.0], [411.328308, 104.0], [429.338287, 556.0], [506.938995, 70.0], [525.359314, 107.0], [555.372986, 258.0], [573.378601, 477.0], [591.387207, 79.0], [705.422119, 198.0], [723.440125, 156.0], [735.432617, 176.0], [885.489319, 999.0], [1047.546143, 376.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 974.5017 Da; putative annotation: N/A; putative formula: C52H66N10O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1153.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345373", "EXTRACTSCAN": "23834", "SCANS": "23834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-3900100003-a22f267396d97b6835b4"}, "peaks": [[85.028503, 164.0], [88.9002, 62.0], [89.023399, 544.0], [95.012901, 118.0], [101.023499, 389.0], [106.169601, 77.0], [113.023499, 511.0], [114.202698, 71.0], [119.033897, 111.0], [125.022903, 70.0], [126.904297, 112.0], [142.026794, 90.0], [143.034302, 95.0], [161.0448, 445.0], [179.056396, 132.0], [220.507904, 267.0], [416.797394, 80.0], [455.387787, 68.0], [463.206512, 70.0], [465.665314, 79.0], [506.755402, 71.0], [793.473022, 126.0], [955.528687, 999.0], [1117.575317, 276.0], [1153.513794, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 978.6117 Da; putative annotation: N/A; putative formula: C55H86N4O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1159.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345374", "EXTRACTSCAN": "23835", "SCANS": "23835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-5910201000-89797af307bf229066d8"}, "peaks": [[53.249699, 13.0], [53.2519, 25.0], [57.033798, 21.0], [58.005001, 15.0], [59.0103, 24.0], [59.0131, 367.0], [69.033897, 49.0], [71.013298, 153.0], [72.156403, 22.0], [72.992302, 32.0], [73.0289, 189.0], [81.0336, 12.0], [83.013397, 13.0], [85.028999, 166.0], [86.000397, 92.0], [87.0084, 161.0], [87.044601, 68.0], [89.024002, 80.0], [99.045197, 28.0], [101.0242, 70.0], [103.039703, 66.0], [109.029503, 18.0], [110.520401, 13.0], [113.0242, 22.0], [115.039902, 157.0], [119.035004, 36.0], [127.040001, 57.0], [131.035004, 215.0], [143.034897, 284.0], [145.0504, 92.0], [161.045807, 13.0], [163.061203, 241.0], [169.108307, 29.0], [169.123398, 999.0], [169.138199, 29.0], [178.049393, 13.0], [178.757202, 12.0], [187.133606, 33.0], [203.498505, 12.0], [205.071899, 302.0], [231.033798, 12.0], [247.083405, 63.0], [258.731506, 13.0], [309.119598, 14.0], [339.254486, 50.0], [431.087891, 15.0], [479.249298, 628.0], [544.601318, 13.0], [607.255676, 15.0], [649.379883, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 68.0255 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097005_n:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345375", "EXTRACTSCAN": "23836", "SCANS": "23836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-4940000000-4859aee2a49aeeba3e82"}, "peaks": [[59.012299, 292.0], [61.986801, 139.0], [68.996696, 63.0], [71.0121, 130.0], [72.991402, 140.0], [73.027802, 149.0], [75.007301, 69.0], [83.012299, 67.0], [83.0485, 73.0], [85.027702, 233.0], [87.007103, 118.0], [87.043602, 333.0], [89.022797, 67.0], [99.043602, 225.0], [101.023003, 79.0], [107.085197, 65.0], [111.043404, 89.0], [111.079498, 62.0], [113.022697, 137.0], [115.038597, 163.0], [125.022797, 124.0], [125.059402, 219.0], [127.038803, 72.0], [131.034607, 68.0], [139.038895, 70.0], [139.075104, 382.0], [141.054703, 61.0], [142.979095, 75.0], [144.998199, 61.0], [151.075302, 85.0], [157.016296, 71.0], [157.034805, 99.0], [159.031494, 77.0], [163.059799, 344.0], [169.049393, 69.0], [169.0858, 115.0], [171.028198, 74.0], [172.992706, 110.0], [184.948898, 130.0], [184.976395, 106.0], [185.011703, 204.0], [185.0298, 259.0], [186.968796, 196.0], [187.096405, 128.0], [201.0755, 75.0], [213.041, 84.0], [213.075699, 170.0], [230.981293, 135.0], [231.0513, 324.0], [231.086899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 84.0974 Da; putative annotation: N/A; putative formula: C6H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC104:scan:4352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345376", "EXTRACTSCAN": "23837", "SCANS": "23837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9206500000-6de48024750381cdd866"}, "peaks": [[53.301998, 74.0], [54.712601, 79.0], [56.005199, 77.0], [57.679298, 87.0], [59.376099, 78.0], [62.963501, 85.0], [64.130501, 81.0], [64.6642, 88.0], [70.3638, 101.0], [91.906601, 797.0], [94.251801, 107.0], [100.757599, 105.0], [102.949402, 106.0], [112.9842, 152.0], [122.251602, 94.0], [359.154114, 999.0], [397.234497, 171.0], [410.999115, 115.0], [421.941895, 110.0], [427.217285, 232.0], [442.247192, 124.0], [443.239502, 390.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 674.3004 Da; putative annotation: N/A; putative formula: C42H38N6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CY:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345377", "EXTRACTSCAN": "23838", "SCANS": "23838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9603000000-a62667855b0f34341373"}, "peaks": [[59.012901, 521.0], [62.441002, 313.0], [70.233498, 301.0], [71.012703, 780.0], [73.028297, 513.0], [75.456703, 417.0], [79.018097, 453.0], [79.363602, 289.0], [83.012901, 999.0], [89.138397, 350.0], [99.007401, 827.0], [101.023399, 707.0], [113.022903, 548.0], [115.038803, 359.0], [117.055, 554.0], [125.0233, 693.0], [139.038605, 535.0], [149.702194, 448.0], [161.044098, 360.0], [303.139099, 620.0], [303.180603, 829.0], [365.134003, 350.0], [367.770508, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 50.8295 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.870000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F9_ms2_neg:scan:1107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345378", "EXTRACTSCAN": "23839", "SCANS": "23839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-0900000000-58a3232af653aa71f2ff"}, "peaks": [[52.367401, 18.0], [54.657001, 16.0], [55.358299, 15.0], [59.0135, 22.0], [59.0882, 18.0], [67.116699, 20.0], [71.135002, 17.0], [73.364799, 16.0], [78.959198, 84.0], [80.731903, 17.0], [85.029602, 170.0], [86.032799, 19.0], [98.4888, 21.0], [100.615799, 17.0], [101.024902, 116.0], [103.040298, 114.0], [103.920601, 38.0], [104.044098, 31.0], [118.1418, 21.0], [122.8936, 94.0], [123.005798, 116.0], [124.009003, 29.0], [125.872902, 31.0], [126.880798, 158.0], [126.912804, 26.0], [128.877396, 25.0], [129.019104, 999.0], [129.102905, 27.0], [130.0224, 329.0], [131.025604, 104.0], [131.082397, 138.0], [140.685593, 19.0], [141.066696, 74.0], [142.371506, 21.0], [147.029602, 415.0], [148.033096, 166.0], [149.036301, 33.0], [157.862503, 720.0], [159.859604, 402.0], [169.011093, 289.0], [170.014603, 85.0], [170.869995, 23.0], [171.242905, 19.0], [172.866196, 23.0], [173.105194, 23.0], [195.007996, 21.0], [196.010803, 38.0], [215.009094, 134.0], [216.012695, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 534.3202 Da; putative annotation: N/A; putative formula: C31H50O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345379", "EXTRACTSCAN": "23840", "SCANS": "23840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000e-9514010000-e30d5b30230ac2c57917"}, "peaks": [[57.0336, 251.0], [59.012901, 305.0], [69.0336, 189.0], [71.012901, 293.0], [72.992104, 331.0], [73.028603, 322.0], [75.007896, 176.0], [83.049202, 219.0], [85.028503, 467.0], [87.007698, 354.0], [87.044296, 360.0], [97.028603, 176.0], [99.007599, 997.0], [99.043999, 360.0], [101.023499, 159.0], [109.065002, 123.0], [111.007599, 115.0], [111.044098, 143.0], [112.984596, 257.0], [113.0233, 507.0], [121.064903, 116.0], [125.059601, 124.0], [137.059998, 125.0], [141.018402, 999.0], [159.029099, 237.0], [163.0392, 204.0], [217.391006, 616.0], [275.164886, 122.0], [289.1427, 112.0], [303.290588, 149.0], [315.196594, 133.0], [317.175995, 145.0], [319.193604, 111.0], [329.176697, 225.0], [331.192413, 321.0], [333.17099, 122.0], [345.1698, 213.0], [347.18689, 267.0], [349.20459, 138.0], [361.16571, 117.0], [363.179993, 204.0], [367.212708, 199.0], [381.194794, 132.0], [445.330292, 201.0], [489.324585, 287.0], [533.309875, 387.0], [535.327087, 311.0], [675.337585, 258.0], [677.356323, 120.0], [711.360718, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 122.0735 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345380", "EXTRACTSCAN": "23841", "SCANS": "23841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9715000000-608b7e4f9483ea6292e3"}, "peaks": [[57.033699, 129.0], [59.012901, 423.0], [69.033798, 95.0], [71.012901, 183.0], [72.992104, 521.0], [73.028503, 313.0], [75.007797, 314.0], [83.013, 96.0], [83.0495, 117.0], [85.028503, 311.0], [87.007797, 342.0], [87.044296, 153.0], [97.028503, 188.0], [99.007896, 90.0], [99.044403, 160.0], [101.023598, 141.0], [109.028702, 109.0], [109.065399, 92.0], [111.044403, 169.0], [113.023598, 114.0], [113.060097, 116.0], [115.039299, 118.0], [121.065102, 109.0], [123.044601, 170.0], [125.059998, 151.0], [127.039398, 91.0], [135.080505, 105.0], [137.059906, 153.0], [139.039795, 101.0], [139.075897, 103.0], [149.060394, 120.0], [151.075394, 187.0], [153.054703, 97.0], [163.075607, 109.0], [165.055298, 102.0], [165.091599, 137.0], [169.050095, 89.0], [177.092102, 103.0], [179.070404, 110.0], [193.087006, 115.0], [219.030106, 92.0], [219.055603, 358.0], [221.083099, 89.0], [303.155701, 103.0], [323.115692, 131.0], [327.10791, 128.0], [341.123993, 132.0], [359.095612, 118.0], [359.132599, 999.0], [359.173096, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 102.0473 Da; putative annotation: N/A; putative formula: C8H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ156_neg_1:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345381", "EXTRACTSCAN": "23842", "SCANS": "23842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9721200000-dc096a9c60de80434d92"}, "peaks": [[57.0336, 424.0], [59.013, 859.0], [59.537102, 220.0], [71.012901, 379.0], [72.992104, 999.0], [73.028503, 483.0], [75.007896, 268.0], [79.373398, 231.0], [80.490997, 231.0], [83.049103, 296.0], [85.028397, 723.0], [87.007896, 705.0], [96.959099, 500.0], [97.028503, 278.0], [99.044098, 293.0], [101.023598, 376.0], [111.0084, 241.0], [113.0233, 227.0], [115.039497, 237.0], [116.928101, 316.0], [119.0495, 240.0], [121.064903, 282.0], [123.043701, 264.0], [123.080597, 371.0], [125.060303, 267.0], [133.065399, 228.0], [135.080093, 315.0], [137.060196, 276.0], [149.059906, 326.0], [149.096695, 240.0], [163.075195, 314.0], [175.076294, 294.0], [177.091599, 239.0], [189.092194, 426.0], [191.1064, 230.0], [203.108002, 241.0], [205.086304, 246.0], [215.143707, 251.0], [225.076904, 318.0], [259.134003, 414.0], [277.10791, 265.0], [277.143799, 300.0], [285.111298, 238.0], [303.124115, 341.0], [321.133789, 348.0], [365.121704, 296.0], [409.115814, 224.0], [427.164398, 262.0], [471.11319, 799.0], [471.15509, 756.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 102.1066 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:15_b3t1__double_KO:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345382", "EXTRACTSCAN": "23843", "SCANS": "23843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-1920000000-2c1d47f84a2ebbed81ba"}, "peaks": [[78.958, 215.0], [81.044899, 108.0], [85.028099, 81.0], [90.987, 71.0], [93.0448, 100.0], [96.958801, 84.0], [101.023399, 80.0], [101.422501, 75.0], [103.038696, 77.0], [105.728203, 72.0], [110.071404, 583.0], [112.051102, 82.0], [122.024101, 135.0], [129.018295, 999.0], [129.102493, 149.0], [130.086502, 232.0], [147.0289, 822.0], [154.060806, 178.0], [169.097794, 222.0], [198.918793, 135.0], [205.1465, 96.0], [223.155899, 325.0], [267.146698, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 298.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA3_HILICneg:scan:5675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345383", "EXTRACTSCAN": "23844", "SCANS": "23844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m4x-9645000000-cc47535860ab4634e2f1"}, "peaks": [[59.012501, 861.0], [61.987, 170.0], [68.994102, 99.0], [71.012398, 412.0], [72.991699, 284.0], [75.007301, 283.0], [85.028099, 999.0], [87.007301, 136.0], [89.023003, 163.0], [92.994499, 118.0], [95.012497, 141.0], [99.007401, 250.0], [101.023102, 104.0], [111.007401, 271.0], [113.023201, 753.0], [114.026398, 96.0], [129.018097, 216.0], [131.033905, 113.0], [135.028595, 183.0], [149.044601, 452.0], [151.000305, 295.0], [165.016098, 211.0], [193.0345, 110.0], [228.989197, 106.0], [240.989197, 113.0], [248.996506, 130.0], [254.906906, 452.0], [264.9888, 118.0], [266.984894, 147.0], [274.881012, 152.0], [276.889008, 200.0], [290.986389, 120.0], [292.983704, 127.0], [294.899414, 482.0], [302.9841, 102.0], [314.872803, 184.0], [314.987488, 103.0], [328.98111, 107.0], [336.855804, 129.0], [340.979889, 122.0], [346.993408, 100.0], [354.864807, 105.0], [358.889404, 104.0], [364.983185, 140.0], [370.8685, 371.0], [392.851593, 638.0], [393.848694, 147.0], [394.848602, 150.0], [400.985596, 97.0], [412.825012, 175.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 336.2294 Da; putative annotation: N/A; putative formula: C14H33N4O3P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345384", "EXTRACTSCAN": "23845", "SCANS": "23845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-c92f16c41305730f92d6"}, "peaks": [[50.870899, 15.0], [57.033001, 31.0], [65.276497, 18.0], [72.987602, 39.0], [72.991699, 688.0], [75.007202, 116.0], [75.139999, 20.0], [87.043602, 98.0], [91.798798, 131.0], [95.049004, 20.0], [107.965797, 19.0], [109.027901, 32.0], [121.028198, 650.0], [122.032898, 21.0], [123.0438, 999.0], [124.0466, 27.0], [134.035995, 26.0], [135.0439, 442.0], [137.023102, 27.0], [150.032104, 21.0], [151.038803, 598.0], [151.051102, 24.0], [156.246002, 20.0], [161.023102, 117.0], [179.033997, 730.0], [181.064697, 44.0], [193.049301, 46.0], [197.044601, 548.0], [197.060196, 34.0], [203.355392, 20.0], [205.159302, 33.0], [206.057098, 24.0], [211.060501, 59.0], [216.988693, 24.0], [218.928406, 25.0], [267.064392, 26.0], [300.617096, 24.0], [503.340912, 29.0], [503.412201, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GalacturonicAcid (delta mass: 161.0683 Da; putative annotation: N/A; putative formula: C6H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345385", "EXTRACTSCAN": "23846", "SCANS": "23846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx3-0910000000-bb5a282ae8d72bf56fda"}, "peaks": [[83.445602, 77.0], [85.029198, 301.0], [89.024498, 83.0], [101.024399, 173.0], [112.040298, 133.0], [113.024696, 816.0], [127.039902, 76.0], [129.019699, 138.0], [131.035294, 529.0], [133.014404, 110.0], [157.014603, 96.0], [174.040695, 479.0], [175.024902, 425.0], [177.614502, 75.0], [183.913605, 515.0], [192.051804, 999.0], [193.0354, 98.0], [201.924896, 81.0], [239.904602, 108.0], [253.790207, 78.0], [257.914215, 156.0], [261.292389, 84.0], [276.074585, 102.0], [354.104187, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 188.068 Da; putative annotation: N/A; putative formula: C8H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_44LM_BESC-388-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run166:scan:1787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345386", "EXTRACTSCAN": "23847", "SCANS": "23847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3829000000-a4f6c887815998e76344"}, "peaks": [[59.013199, 103.0], [71.013298, 102.0], [85.029099, 17.0], [87.008598, 12.0], [89.0242, 178.0], [101.0243, 60.0], [113.024399, 114.0], [115.020798, 87.0], [119.035004, 81.0], [125.024498, 13.0], [127.040001, 23.0], [143.034805, 35.0], [157.031403, 49.0], [161.045502, 37.0], [169.031403, 22.0], [179.056198, 277.0], [187.041794, 170.0], [205.052704, 63.0], [277.073395, 167.0], [277.102814, 11.0], [289.092712, 23.0], [307.105408, 18.0], [323.5849, 11.0], [367.105194, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 150.0318 Da; putative annotation: Phloroacetophenone; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:6222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345387", "EXTRACTSCAN": "23848", "SCANS": "23848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-4912000000-340ce1957544406e812f"}, "peaks": [[53.397598, 104.0], [56.3703, 95.0], [59.0131, 432.0], [60.376499, 112.0], [66.2612, 94.0], [68.027702, 110.0], [71.0131, 227.0], [84.620003, 115.0], [89.0242, 380.0], [103.651901, 100.0], [113.024498, 145.0], [123.044899, 856.0], [125.0243, 309.0], [147.289795, 111.0], [167.034805, 999.0], [169.014404, 528.0], [209.046097, 394.0], [305.317688, 114.0], [310.005707, 113.0], [316.122314, 129.0], [329.088196, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 324.1049 Da; putative annotation: Melibiose - 30.0 eV; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:BP_906_NEG:scan:181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345388", "EXTRACTSCAN": "23849", "SCANS": "23849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ued-0014190000-2a5ee2a47b2eb146d802"}, "peaks": [[177.186203, 111.0], [206.268204, 125.0], [232.610001, 122.0], [251.081207, 122.0], [341.111694, 329.0], [383.116608, 562.0], [386.233185, 125.0], [413.649414, 119.0], [443.148285, 220.0], [485.157288, 127.0], [503.157501, 999.0], [545.170471, 705.0], [566.352295, 124.0], [574.971985, 131.0], [599.588501, 141.0], [605.205383, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 101.0485 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345389", "EXTRACTSCAN": "23850", "SCANS": "23850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-6910000000-4383e706faefecef7a69"}, "peaks": [[57.033501, 156.0], [58.028801, 73.0], [59.012798, 213.0], [69.033699, 56.0], [71.012802, 405.0], [72.992104, 120.0], [73.028503, 145.0], [75.007797, 140.0], [78.9179, 161.0], [80.964104, 112.0], [83.012901, 76.0], [85.028503, 300.0], [87.007698, 529.0], [87.044197, 48.0], [89.023399, 229.0], [96.959, 124.0], [97.028702, 108.0], [98.023804, 54.0], [99.007797, 87.0], [100.039398, 999.0], [101.023399, 352.0], [103.919403, 61.0], [111.007797, 183.0], [111.044197, 70.0], [112.984703, 275.0], [113.023499, 168.0], [115.039101, 52.0], [115.9198, 101.0], [116.034401, 140.0], [125.023499, 75.0], [127.0392, 60.0], [128.0345, 76.0], [129.018494, 843.0], [130.049896, 134.0], [131.034195, 51.0], [139.039505, 68.0], [143.034103, 172.0], [160.061005, 51.0], [168.889297, 248.0], [170.890106, 85.0], [180.912094, 401.0], [204.087601, 82.0], [207.0448, 70.0], [248.899902, 98.0], [249.019699, 69.0], [249.061996, 157.0], [249.098404, 188.0], [249.834, 111.0], [250.093201, 122.0], [250.144897, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 257.0904 Da; putative annotation: N/A; putative formula: C12H19NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345390", "EXTRACTSCAN": "23851", "SCANS": "23851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-4910000000-37f7850f7928d7b70f27"}, "peaks": [[59.0131, 156.0], [64.5644, 96.0], [71.012802, 918.0], [72.992203, 261.0], [75.007698, 301.0], [80.645401, 102.0], [80.963799, 121.0], [85.029099, 187.0], [87.008202, 187.0], [89.023598, 102.0], [90.219704, 111.0], [110.024101, 168.0], [112.039902, 103.0], [115.0028, 999.0], [124.039803, 141.0], [126.055199, 139.0], [129.018494, 891.0], [147.029007, 799.0], [152.034805, 160.0], [152.071594, 133.0], [154.0504, 525.0], [184.060806, 820.0], [205.851105, 103.0], [212.057693, 161.0], [221.8936, 279.0], [296.230896, 107.0], [422.1138, 326.0], [422.157593, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 64.0313 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_066:scan:1688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345391", "EXTRACTSCAN": "23852", "SCANS": "23852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8900000000-eba2673ead04665dc01e"}, "peaks": [[57.033501, 999.0], [59.0126, 849.0], [69.033302, 224.0], [71.012703, 260.0], [72.991898, 388.0], [73.028702, 251.0], [81.033401, 246.0], [83.049202, 364.0], [85.028, 288.0], [87.008598, 208.0], [95.048698, 242.0], [97.027802, 307.0], [97.064499, 332.0], [109.063904, 515.0], [111.043098, 515.0], [123.080101, 628.0], [125.059898, 294.0], [125.095398, 582.0], [135.079697, 191.0], [138.962601, 211.0], [151.075195, 749.0], [151.110703, 195.0], [158.706497, 169.0], [169.086105, 444.0], [182.955307, 297.0], [195.065796, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 200.1206 Da; putative annotation: N/A; putative formula: C7H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_017:scan:3311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345392", "EXTRACTSCAN": "23853", "SCANS": "23853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9600000000-5e99b21e56f6d0ea205c"}, "peaks": [[57.033401, 687.0], [59.012798, 999.0], [60.785198, 141.0], [63.835098, 157.0], [69.808701, 140.0], [71.012802, 248.0], [71.0495, 237.0], [72.991798, 503.0], [73.028397, 694.0], [75.007698, 177.0], [83.049202, 196.0], [85.028397, 331.0], [87.007202, 592.0], [87.043999, 289.0], [96.958603, 283.0], [97.028603, 250.0], [97.065498, 194.0], [99.006599, 194.0], [99.043404, 324.0], [101.023499, 233.0], [109.064301, 265.0], [111.006203, 144.0], [111.043297, 377.0], [111.803398, 149.0], [116.927299, 322.0], [121.064598, 163.0], [123.044098, 186.0], [123.079597, 282.0], [125.023804, 227.0], [125.059898, 288.0], [127.037003, 199.0], [135.081406, 181.0], [137.096603, 281.0], [139.076004, 295.0], [151.075104, 239.0], [153.090698, 223.0], [159.257004, 164.0], [161.096207, 251.0], [165.0923, 205.0], [173.093796, 212.0], [177.124802, 185.0], [217.123093, 211.0], [277.181213, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 116.063 Da; putative annotation: N/A; putative formula: C9H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345393", "EXTRACTSCAN": "23854", "SCANS": "23854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7900100000-249fbe516de6c7b95606"}, "peaks": [[57.033501, 345.0], [59.012901, 728.0], [71.012604, 352.0], [72.992104, 984.0], [73.028297, 651.0], [75.0075, 669.0], [81.033401, 231.0], [83.048698, 221.0], [85.028198, 397.0], [87.007797, 851.0], [95.048897, 275.0], [97.028297, 495.0], [99.0075, 362.0], [99.0438, 323.0], [101.0233, 454.0], [107.048798, 292.0], [109.028, 268.0], [109.064598, 273.0], [111.007698, 237.0], [111.043999, 400.0], [113.023102, 387.0], [113.059601, 245.0], [115.0392, 194.0], [123.043999, 593.0], [125.023399, 413.0], [125.059799, 236.0], [127.038902, 280.0], [129.019196, 230.0], [133.065002, 241.0], [135.080597, 241.0], [137.0242, 212.0], [137.059799, 292.0], [139.038696, 347.0], [141.055496, 192.0], [149.059204, 306.0], [151.076004, 256.0], [153.055206, 200.0], [160.8414, 241.0], [163.037903, 186.0], [163.076401, 270.0], [165.054596, 416.0], [167.035095, 233.0], [183.065201, 192.0], [187.074097, 221.0], [191.070404, 189.0], [201.093094, 192.0], [219.101303, 194.0], [222.238007, 358.0], [303.126404, 216.0], [473.159485, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 72.0576 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345394", "EXTRACTSCAN": "23855", "SCANS": "23855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g1-9840000000-4b090406f6b580d88ae2"}, "peaks": [[59.012798, 591.0], [71.012703, 248.0], [72.991898, 106.0], [75.007797, 367.0], [85.028702, 187.0], [87.007797, 924.0], [89.023399, 362.0], [94.028801, 499.0], [101.0233, 109.0], [104.274498, 90.0], [111.007599, 390.0], [113.023697, 296.0], [117.018402, 134.0], [122.346802, 104.0], [131.033997, 105.0], [159.029099, 438.0], [161.030502, 126.0], [161.044601, 999.0], [181.070206, 194.0], [182.574493, 89.0], [189.039703, 156.0], [204.295898, 94.0], [205.097198, 242.0], [207.050995, 139.0], [221.205902, 127.0], [221.227798, 111.0], [249.005997, 108.0], [249.059799, 341.0], [249.093399, 516.0], [249.1241, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 102.0411 Da; putative annotation: N/A; putative formula: C3H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345395", "EXTRACTSCAN": "23856", "SCANS": "23856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9800000000-12411de4b31a15c975b4"}, "peaks": [[71.024597, 167.0], [71.024902, 229.0], [71.025101, 190.0], [72.008499, 162.0], [72.008797, 247.0], [72.009102, 241.0], [72.009399, 153.0], [73.040001, 186.0], [73.040298, 325.0], [73.040604, 434.0], [73.040901, 348.0], [73.0411, 205.0], [74.023903, 366.0], [74.0242, 689.0], [74.024498, 999.0], [74.024803, 901.0], [74.025101, 556.0], [74.025398, 237.0], [87.056099, 167.0], [87.056503, 203.0], [87.0569, 150.0], [96.009102, 149.0], [110.0242, 174.0], [110.024696, 234.0], [110.025299, 189.0], [113.034103, 167.0], [113.034698, 372.0], [113.035301, 594.0], [113.035896, 639.0], [113.0364, 431.0], [113.037003, 221.0], [116.0709, 142.0], [116.071503, 214.0], [116.072098, 205.0], [119.049103, 157.0], [119.049698, 263.0], [119.050301, 316.0], [119.050903, 231.0], [126.043098, 184.0], [126.043701, 203.0], [129.103104, 191.0], [129.103897, 185.0], [163.0401, 147.0], [180.064301, 210.0], [180.065506, 380.0], [180.066605, 525.0], [180.067795, 439.0], [180.068893, 263.0], [277.08139, 165.0], [277.083588, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 96.0206 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097153_n:scan:150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345396", "EXTRACTSCAN": "23857", "SCANS": "23857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-4940000000-bc73ec728fb9138493f3"}, "peaks": [[50.259701, 66.0], [55.570499, 71.0], [56.687698, 63.0], [59.012299, 296.0], [59.875999, 66.0], [61.9869, 103.0], [62.351101, 85.0], [70.295303, 86.0], [71.012299, 259.0], [72.991302, 181.0], [73.028, 315.0], [80.963699, 115.0], [83.048302, 80.0], [85.028198, 126.0], [87.007202, 91.0], [87.974602, 72.0], [96.9589, 96.0], [99.007401, 175.0], [101.023201, 148.0], [107.049301, 98.0], [113.023003, 226.0], [114.189697, 76.0], [115.002098, 101.0], [117.017899, 999.0], [123.043999, 99.0], [125.023201, 195.0], [130.981903, 125.0], [133.0495, 248.0], [137.022995, 114.0], [143.033997, 195.0], [144.998093, 93.0], [147.028503, 225.0], [147.065002, 89.0], [151.038193, 121.0], [156.998001, 517.0], [171.013702, 140.0], [174.955307, 146.0], [178.645004, 89.0], [187.008804, 135.0], [197.093094, 105.0], [202.071701, 589.0], [211.059494, 142.0], [212.9729, 91.0], [215.004593, 112.0], [221.119995, 82.0], [229.019196, 88.0], [241.020294, 191.0], [251.077805, 113.0], [287.078308, 810.0], [287.123901, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 320.1266 Da; putative annotation: N/A; putative formula: C10H20N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F5_neg_2:scan:2386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345397", "EXTRACTSCAN": "23858", "SCANS": "23858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-9830000000-3bda71c82afc0578359b"}, "peaks": [[50.035999, 224.0], [51.667, 193.0], [59.012798, 722.0], [66.369301, 224.0], [71.012901, 284.0], [72.992203, 660.0], [73.028503, 609.0], [74.576797, 217.0], [75.007797, 551.0], [79.956299, 361.0], [80.963997, 379.0], [81.033501, 270.0], [85.0289, 311.0], [87.007698, 417.0], [87.043999, 224.0], [95.049004, 226.0], [97.028397, 406.0], [99.007401, 353.0], [107.048798, 239.0], [109.028198, 242.0], [111.007896, 349.0], [111.0438, 334.0], [112.930397, 211.0], [113.023201, 365.0], [113.059799, 325.0], [121.065102, 239.0], [125.060204, 226.0], [127.038498, 285.0], [133.065094, 239.0], [137.060898, 254.0], [139.076706, 292.0], [145.100601, 198.0], [147.0439, 249.0], [149.060104, 356.0], [149.095993, 268.0], [149.832596, 232.0], [153.054596, 235.0], [162.382202, 241.0], [175.075195, 420.0], [177.0569, 241.0], [203.069901, 230.0], [219.459396, 999.0], [219.485901, 796.0], [229.085297, 280.0], [231.102402, 252.0], [258.747314, 260.0], [303.1604, 403.0], [319.114502, 224.0], [513.16687, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 276.1004 Da; putative annotation: N/A; putative formula: C8H16N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345398", "EXTRACTSCAN": "23859", "SCANS": "23859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910000000-5378259fb8f32f06e1f8"}, "peaks": [[57.0336, 232.0], [59.012798, 534.0], [69.033401, 206.0], [71.012703, 310.0], [72.992104, 830.0], [73.028503, 999.0], [75.007797, 510.0], [81.033401, 225.0], [83.012802, 229.0], [85.028297, 326.0], [87.007698, 542.0], [87.043999, 284.0], [95.049004, 253.0], [97.028503, 442.0], [99.007698, 356.0], [99.044296, 405.0], [101.023201, 409.0], [107.049202, 264.0], [109.028503, 245.0], [111.007401, 299.0], [111.044098, 272.0], [113.023499, 337.0], [113.059402, 267.0], [115.038902, 196.0], [121.064697, 228.0], [123.044098, 296.0], [125.023499, 269.0], [125.0597, 242.0], [127.039001, 183.0], [135.044006, 296.0], [137.059906, 306.0], [139.038895, 354.0], [141.054993, 180.0], [149.059799, 216.0], [151.0392, 191.0], [151.075607, 199.0], [153.054901, 330.0], [165.054993, 323.0], [179.070496, 264.0], [181.0495, 218.0], [191.070801, 194.0], [195.065506, 197.0], [203.107407, 165.0], [219.053604, 521.0], [219.079605, 172.0], [221.080597, 188.0], [243.100998, 190.0], [277.107697, 174.0], [303.135712, 165.0], [513.177917, 569.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 93.0936 Da; putative annotation: N/A; putative formula: C7H11NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345399", "EXTRACTSCAN": "23860", "SCANS": "23860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-7923000000-9163daa2dfde2b4f1fab"}, "peaks": [[59.012299, 26.0], [71.012199, 36.0], [74.023201, 76.0], [75.007103, 44.0], [78.957497, 999.0], [79.955803, 145.0], [80.9636, 276.0], [87.007103, 245.0], [90.000198, 25.0], [93.9711, 32.0], [96.967903, 441.0], [99.006798, 38.0], [103.918098, 30.0], [110.034203, 169.0], [112.0383, 36.0], [112.986, 83.0], [114.054199, 136.0], [115.001999, 57.0], [122.997498, 28.0], [124.0056, 453.0], [126.001198, 25.0], [126.902901, 36.0], [128.033096, 30.0], [132.010696, 226.0], [133.012497, 274.0], [134.016006, 90.0], [142.049103, 23.0], [142.996704, 198.0], [143.043594, 27.0], [154.048904, 21.0], [171.004501, 97.0], [173.007401, 74.0], [174.014893, 26.0], [176.994003, 94.0], [177.031906, 23.0], [186.038895, 240.0], [187.070908, 52.0], [194.914505, 75.0], [195.004501, 358.0], [216.104904, 22.0], [218.120102, 27.0], [225.097504, 27.0], [234.116104, 21.0], [243.078796, 23.0], [245.095001, 334.0], [261.89209, 35.0], [262.121399, 145.0], [263.041412, 36.0], [306.049408, 477.0], [306.110199, 799.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 79.9538 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH2-0803-NEG:scan:1215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345400", "EXTRACTSCAN": "23861", "SCANS": "23861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9126000000-59601f5b180e04b53f95"}, "peaks": [[87.007599, 257.0], [96.958702, 999.0], [170.044403, 180.0], [290.09079, 313.0], [308.046906, 81.0], [308.08609, 322.0], [370.045593, 88.0], [388.039398, 181.0], [388.06781, 271.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 514.2643 Da; putative annotation: N/A; putative formula: C23H38N4O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:1340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345401", "EXTRACTSCAN": "23862", "SCANS": "23862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-9600004000-163179ee424306f40dbd"}, "peaks": [[55.017899, 97.0], [58.005402, 78.0], [59.012798, 426.0], [61.0285, 110.0], [69.033501, 86.0], [71.012802, 141.0], [71.241302, 54.0], [72.992104, 139.0], [73.028503, 217.0], [75.007896, 295.0], [79.017899, 117.0], [79.813301, 54.0], [80.964401, 73.0], [81.0336, 69.0], [83.012901, 357.0], [84.020798, 89.0], [85.0289, 134.0], [95.013397, 63.0], [96.9589, 71.0], [97.028801, 272.0], [99.007698, 540.0], [99.014099, 71.0], [99.044296, 126.0], [101.023598, 320.0], [105.054802, 202.0], [109.028801, 226.0], [113.023697, 251.0], [114.0317, 177.0], [115.039299, 120.0], [125.023804, 122.0], [127.039703, 79.0], [128.010696, 118.0], [137.024704, 68.0], [139.039001, 71.0], [141.054794, 140.0], [143.034103, 270.0], [143.069901, 54.0], [163.060196, 61.0], [172.0737, 164.0], [187.061401, 125.0], [213.575104, 53.0], [303.165894, 83.0], [307.14151, 66.0], [397.720703, 68.0], [563.572876, 56.0], [573.277283, 183.0], [617.304321, 686.0], [618.305786, 91.0], [632.336914, 64.0], [675.309509, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 82.2668 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta4b_0HRS_C_LIPID_115_NEG_19Apr16_Legolas_HSS-T3_A925:scan:3728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345402", "EXTRACTSCAN": "23863", "SCANS": "23863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wp3-0191000000-034925d39cc572b7fcf7"}, "peaks": [[155.048004, 360.0], [169.361496, 259.0], [229.038696, 999.0], [230.001404, 229.0], [237.3573, 635.0], [252.241699, 860.0], [253.143005, 387.0], [267.303101, 760.0], [268.112, 181.0], [293.422302, 590.0], [294.34079, 476.0], [311.486298, 776.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 144.0943 Da; putative annotation: N/A; putative formula: C11H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_065:scan:2226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345403", "EXTRACTSCAN": "23864", "SCANS": "23864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7921000000-af0d82029f5cacf1ff99"}, "peaks": [[54.3195, 188.0], [57.033401, 858.0], [59.0126, 888.0], [63.4076, 212.0], [71.013199, 276.0], [72.992104, 363.0], [73.028198, 441.0], [83.048897, 301.0], [85.028099, 507.0], [95.048698, 202.0], [97.028099, 416.0], [97.063797, 269.0], [111.043602, 240.0], [121.063103, 380.0], [123.080803, 288.0], [125.060097, 379.0], [127.037697, 252.0], [135.079605, 510.0], [136.074997, 638.0], [147.081406, 257.0], [149.096497, 276.0], [152.071899, 375.0], [161.095398, 358.0], [163.076004, 254.0], [163.113098, 280.0], [177.091507, 222.0], [177.125397, 248.0], [178.291702, 223.0], [187.110794, 712.0], [189.090698, 332.0], [200.035995, 290.0], [205.121506, 457.0], [231.097504, 319.0], [249.151398, 291.0], [275.131805, 217.0], [293.136993, 440.0], [337.126709, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 118.0271 Da; putative annotation: N/A; putative formula: C5H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:31_b1t3_wt:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345404", "EXTRACTSCAN": "23865", "SCANS": "23865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-d9344a8474963bf7f8c9"}, "peaks": [[82.485603, 40.0], [103.947701, 42.0], [125.2444, 35.0], [130.086899, 42.0], [131.9048, 33.0], [143.057602, 38.0], [153.492096, 34.0], [198.560303, 37.0], [200.072098, 100.0], [202.087006, 999.0], [246.077194, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 542.4639 Da; putative annotation: N/A; putative formula: C35H62N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.563000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-GM_n:scan:4563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345405", "EXTRACTSCAN": "23866", "SCANS": "23866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8591010000-cf2aab4eb51dae29535b"}, "peaks": [[75.036102, 78.0], [78.958, 101.0], [87.003098, 86.0], [87.008003, 981.0], [89.023499, 179.0], [89.270798, 74.0], [97.028801, 80.0], [100.039597, 156.0], [101.023399, 212.0], [109.441704, 75.0], [113.024101, 87.0], [142.050507, 126.0], [152.994995, 118.0], [157.043503, 96.0], [161.0448, 111.0], [170.045395, 156.0], [215.798492, 174.0], [241.0121, 92.0], [255.233307, 449.0], [290.088287, 999.0], [305.024902, 106.0], [327.233612, 237.0], [520.823608, 97.0], [581.186218, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 164.1199 Da; putative annotation: N/A; putative formula: C11H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-88:scan:1096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345406", "EXTRACTSCAN": "23867", "SCANS": "23867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9381000000-ea5e7367c4f688aa1331"}, "peaks": [[59.0135, 491.0], [59.906898, 87.0], [61.9879, 42.0], [71.013603, 142.0], [72.992897, 999.0], [74.0243, 34.0], [75.008598, 788.0], [83.050201, 128.0], [86.000801, 31.0], [87.008598, 998.0], [103.003601, 332.0], [103.920097, 32.0], [115.920097, 31.0], [125.096703, 43.0], [127.075798, 61.0], [132.042801, 30.0], [153.090302, 30.0], [163.112396, 82.0], [171.102005, 39.0], [175.112198, 33.0], [179.107407, 410.0], [181.123001, 200.0], [185.118393, 37.0], [189.128296, 33.0], [191.107498, 95.0], [193.123001, 95.0], [201.112793, 32.0], [205.123306, 126.0], [209.117996, 258.0], [217.122894, 222.0], [221.118195, 166.0], [223.134506, 43.0], [226.120605, 900.0], [227.127899, 445.0], [228.1315, 33.0], [235.133194, 150.0], [253.143494, 80.0], [254.986099, 195.0], [269.138885, 39.0], [274.047913, 132.0], [280.859894, 108.0], [291.141388, 36.0], [297.133911, 618.0], [298.136902, 96.0], [302.995514, 34.0], [311.037109, 34.0], [329.046906, 72.0], [330.991486, 111.0], [357.175201, 79.0], [359.170502, 340.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040\"\" (delta mass: 376.1382 Da; putative annotation: N/A; putative formula: C17H20N4O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_07-02:scan:889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345407", "EXTRACTSCAN": "23868", "SCANS": "23868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-e41f432619660686c963"}, "peaks": [[52.5112, 26.0], [59.0131, 39.0], [61.8055, 29.0], [71.013199, 45.0], [72.992599, 34.0], [73.589203, 28.0], [76.405899, 26.0], [79.078201, 26.0], [82.6717, 29.0], [84.924698, 32.0], [86.184898, 30.0], [87.0084, 32.0], [91.9132, 58.0], [96.008598, 48.0], [96.959801, 32.0], [98.024696, 52.0], [109.029503, 33.0], [111.008797, 36.0], [113.024399, 35.0], [114.056099, 69.0], [115.076599, 57.0], [127.040497, 36.0], [128.035202, 84.0], [129.056, 32.0], [130.087204, 74.0], [135.045303, 62.0], [137.229004, 30.0], [140.117096, 30.0], [144.045303, 147.0], [145.098602, 37.0], [146.045593, 48.0], [146.061096, 501.0], [146.066803, 35.0], [159.066101, 307.0], [176.7202, 30.0], [187.007095, 93.0], [190.050903, 999.0], [191.054794, 160.0], [207.287796, 33.0], [220.108902, 45.0], [229.098495, 36.0], [240.952805, 29.0], [244.130798, 34.0], [255.089294, 37.0], [325.493103, 34.0], [343.271698, 34.0], [345.698212, 31.0], [376.501892, 36.0], [477.748505, 34.0], [485.54129, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Asn (delta mass: 97.0163 Da; putative annotation: N/A; putative formula: C4H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_07:scan:3137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345408", "EXTRACTSCAN": "23869", "SCANS": "23869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-1910000000-b447f62c619ab78ec91f"}, "peaks": [[78.959297, 517.0], [109.042198, 203.0], [113.035698, 825.0], [114.0205, 621.0], [127.052902, 437.0], [128.032898, 219.0], [131.045898, 999.0], [242.080399, 603.0], [321.084412, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 71.037 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_C2:scan:117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345409", "EXTRACTSCAN": "23870", "SCANS": "23870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmu-8910000000-501ee0f59e91220911f0"}, "peaks": [[54.2729, 145.0], [54.699402, 143.0], [59.0131, 729.0], [61.7869, 145.0], [71.013298, 265.0], [85.029198, 265.0], [88.0401, 455.0], [89.024002, 409.0], [94.029297, 194.0], [101.0243, 354.0], [112.040298, 901.0], [119.035004, 358.0], [142.050903, 999.0], [160.061707, 363.0], [234.722595, 180.0], [250.145401, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 96.0196 Da; putative annotation: N/A; putative formula: CN6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345410", "EXTRACTSCAN": "23871", "SCANS": "23871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-2974000000-f5656fbe8751a13a1a6d"}, "peaks": [[59.016399, 31.0], [71.009399, 62.0], [72.988899, 31.0], [75.007797, 26.0], [78.958199, 194.0], [85.0299, 31.0], [96.969902, 93.0], [105.017197, 26.0], [113.026398, 31.0], [118.946899, 31.0], [120.954002, 26.0], [125.0186, 26.0], [126.776802, 26.0], [133.049103, 26.0], [150.982193, 31.0], [152.522995, 31.0], [152.992004, 843.0], [154.3526, 26.0], [154.593704, 26.0], [161.042694, 31.0], [171.006607, 93.0], [174.973297, 62.0], [186.982803, 31.0], [190.981903, 31.0], [192.983704, 316.0], [195.830795, 26.0], [204.988007, 26.0], [207.409698, 26.0], [210.989197, 26.0], [226.970901, 26.0], [235.0103, 26.0], [241.011597, 999.0], [242.968307, 26.0], [243.845306, 26.0], [244.985596, 26.0], [259.019287, 62.0], [262.99939, 31.0], [281.003998, 31.0], [293.041412, 26.0], [332.036987, 26.0], [332.664703, 26.0], [332.782593, 26.0], [333.059601, 586.0], [333.541901, 26.0], [334.109406, 26.0], [334.266113, 26.0], [334.551392, 26.0], [336.07489, 26.0], [354.992004, 31.0], [355.280701, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 485.5392 Da; putative annotation: N/A; putative formula: C35H67NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.562000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090013:080_MSmeg_WT1:scan:3300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345411", "EXTRACTSCAN": "23872", "SCANS": "23872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gl-5140069500-16ba50efcd51419fbce8"}, "peaks": [[78.958397, 653.0], [85.030502, 19.0], [96.970001, 89.0], [109.976601, 22.0], [118.9935, 17.0], [120.9692, 45.0], [138.979401, 100.0], [168.988495, 20.0], [178.036697, 21.0], [206.0345, 15.0], [223.000504, 23.0], [241.010895, 474.0], [242.016403, 52.0], [581.471313, 161.0], [582.447998, 25.0], [582.474121, 769.0], [623.480774, 180.0], [624.486084, 999.0], [625.481079, 64.0], [726.515198, 451.0], [726.553284, 69.0], [744.531921, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 384.7893 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "604.872000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ144_neg_1:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345412", "EXTRACTSCAN": "23873", "SCANS": "23873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8913140000-4c05f95826ecb982cb71"}, "peaks": [[59.012699, 454.0], [68.6353, 190.0], [71.012703, 210.0], [72.672997, 196.0], [78.401901, 162.0], [80.100304, 208.0], [82.385902, 180.0], [92.926804, 455.0], [94.924103, 223.0], [96.8703, 186.0], [100.0392, 528.0], [101.0233, 352.0], [102.956001, 202.0], [112.984596, 336.0], [119.033897, 753.0], [148.949707, 374.0], [220.084106, 254.0], [298.209015, 202.0], [303.152191, 706.0], [306.407593, 196.0], [450.447906, 213.0], [498.391602, 236.0], [532.757812, 342.0], [550.76593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 502.3312 Da; putative annotation: N/A; putative formula: C31H42N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345413", "EXTRACTSCAN": "23874", "SCANS": "23874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07kn-9403111000-5272eaab35dc44592018"}, "peaks": [[57.0336, 202.0], [59.012798, 607.0], [69.033401, 150.0], [71.012802, 568.0], [71.049004, 75.0], [72.992104, 315.0], [73.028297, 172.0], [83.012802, 82.0], [83.049004, 132.0], [85.028503, 576.0], [87.007896, 273.0], [87.044296, 253.0], [89.023399, 259.0], [95.012497, 166.0], [97.028503, 222.0], [99.007797, 625.0], [99.044197, 367.0], [101.023499, 328.0], [112.984497, 99.0], [113.023399, 552.0], [119.033798, 90.0], [123.007797, 98.0], [141.018494, 999.0], [142.021606, 79.0], [159.028793, 168.0], [163.038605, 93.0], [193.084305, 109.0], [303.304993, 78.0], [315.160004, 81.0], [315.197815, 107.0], [329.174713, 188.0], [331.191498, 451.0], [332.195007, 77.0], [333.205505, 138.0], [347.186798, 198.0], [349.2034, 382.0], [350.205688, 90.0], [351.217102, 85.0], [365.199585, 186.0], [455.316315, 147.0], [475.342407, 310.0], [476.346405, 112.0], [489.322601, 80.0], [499.305389, 118.0], [501.320587, 112.0], [519.331299, 686.0], [520.334229, 154.0], [561.345886, 110.0], [661.356506, 115.0], [679.371216, 680.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 38.8234 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.911000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep4:scan:6327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345414", "EXTRACTSCAN": "23875", "SCANS": "23875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-708486ef4a1d27458aef"}, "peaks": [[104.953796, 25.0], [110.977203, 10.0], [125.764397, 11.0], [150.915802, 63.0], [168.9263, 39.0], [194.904907, 20.0], [201.072296, 11.0], [202.061707, 15.0], [202.078705, 999.0], [203.082596, 140.0], [212.915298, 75.0], [241.107498, 17.0], [241.145706, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 780.2622 Da; putative annotation: N/A; putative formula: C53H36N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1121.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:4117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345415", "EXTRACTSCAN": "23876", "SCANS": "23876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8900001222-3cde56006ae3eecca8ec"}, "peaks": [[161.044907, 105.0], [290.089386, 49.0], [311.096497, 56.0], [473.145111, 56.0], [557.166199, 136.0], [575.170227, 77.0], [635.197693, 161.0], [677.215515, 133.0], [719.237427, 120.0], [737.218506, 69.0], [737.244385, 43.0], [797.258972, 271.0], [839.275818, 176.0], [881.269714, 95.0], [899.292297, 230.0], [959.313782, 495.0], [1001.317993, 273.0], [1023.996216, 245.0], [1024.317383, 225.0], [1024.359497, 123.0], [1024.670166, 215.0], [1043.319946, 237.0], [1043.350952, 41.0], [1061.335571, 344.0], [1080.426025, 84.0], [1115.346436, 64.0], [1121.045288, 203.0], [1121.361328, 999.0], [1121.450562, 150.0], [1121.489014, 96.0], [1121.519043, 64.0], [1121.682983, 96.0], [1121.728638, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-6-ethanamine, .alpha.-methyl- (delta mass: 43.8949 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085506:UDN_BG_A_C_OHSU075_L_156_NEG_20Mar17_Lola-WCSH7906:scan:3128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345416", "EXTRACTSCAN": "23877", "SCANS": "23877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-5931d6d7eeaa77a5ffb7"}, "peaks": [[109.087799, 392.0], [115.127502, 401.0], [129.079193, 640.0], [159.221207, 330.0], [172.096893, 999.0], [173.114502, 988.0], [185.265198, 355.0], [199.180695, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 310.0668 Da; putative annotation: N/A; putative formula: C11H14N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345417", "EXTRACTSCAN": "23878", "SCANS": "23878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-3901010000-2865de67cef8a95a696f"}, "peaks": [[71.012299, 107.0], [73.027802, 26.0], [79.955597, 13.0], [87.007103, 493.0], [89.022797, 225.0], [99.0438, 84.0], [101.022797, 137.0], [109.227203, 15.0], [113.023102, 104.0], [119.0336, 83.0], [125.023201, 47.0], [126.999802, 214.0], [128.033997, 20.0], [131.0345, 15.0], [141.015793, 93.0], [143.033798, 48.0], [153.015793, 29.0], [161.044693, 37.0], [165.015793, 388.0], [169.010803, 50.0], [170.9897, 26.0], [175.753006, 16.0], [179.055099, 111.0], [181.011307, 20.0], [183.026505, 999.0], [197.042603, 28.0], [201.037903, 19.0], [209.042603, 14.0], [225.036896, 34.0], [323.096008, 34.0], [341.10849, 287.0], [363.091614, 154.0], [407.08139, 20.0], [451.107086, 81.0], [463.143494, 31.0], [485.15451, 24.0], [507.132812, 348.0], [541.183472, 17.0], [651.176514, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 250.1846 Da; putative annotation: N/A; putative formula: C16H27P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301332_JF_TARA_TREC_SPE_DOM_007_Z00_PPL_2_Neg:scan:2689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345418", "EXTRACTSCAN": "23879", "SCANS": "23879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-9330000000-329de7cc88d911983c62"}, "peaks": [[51.820099, 55.0], [57.033501, 101.0], [59.012901, 284.0], [71.012901, 123.0], [72.991997, 127.0], [73.028603, 819.0], [75.044197, 755.0], [78.9179, 146.0], [79.956299, 242.0], [80.915901, 146.0], [80.964203, 313.0], [85.028503, 101.0], [87.0075, 95.0], [89.023499, 86.0], [91.039101, 350.0], [95.049301, 91.0], [96.959, 201.0], [97.028603, 84.0], [107.007004, 51.0], [108.656303, 50.0], [111.008202, 100.0], [111.044502, 92.0], [113.023697, 80.0], [115.039001, 88.0], [116.927597, 202.0], [121.065697, 66.0], [121.341301, 50.0], [123.044098, 71.0], [125.168602, 59.0], [126.904198, 206.0], [133.0858, 73.0], [153.053802, 56.0], [181.068695, 58.0], [191.107803, 86.0], [191.127899, 168.0], [205.078201, 77.0], [220.069107, 55.0], [225.143295, 150.0], [249.0672, 999.0], [249.171402, 377.0], [291.097412, 54.0], [302.676697, 56.0], [591.231812, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 162.0311 Da; putative annotation: Massbank:PR307117 trans-Caffeic acid; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run312:scan:3557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345419", "EXTRACTSCAN": "23880", "SCANS": "23880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tl-0922000000-7893ac5a6dc9bd20db8b"}, "peaks": [[52.9688, 13.0], [59.013199, 49.0], [66.027901, 16.0], [68.487503, 19.0], [71.013397, 96.0], [84.894699, 16.0], [85.029404, 32.0], [89.0242, 58.0], [89.748398, 16.0], [98.6213, 19.0], [101.0242, 30.0], [113.024498, 24.0], [133.029404, 172.0], [134.037292, 22.0], [135.045197, 999.0], [137.0242, 39.0], [137.757996, 20.0], [148.052795, 17.0], [149.060806, 101.0], [161.024399, 801.0], [177.055695, 362.0], [178.028198, 19.0], [179.034897, 819.0], [179.050705, 40.0], [203.036606, 29.0], [208.5401, 17.0], [221.0457, 262.0], [239.019302, 19.0], [251.056, 211.0], [265.623291, 18.0], [281.066803, 373.0], [323.076904, 36.0], [341.087494, 966.0], [383.097687, 24.0], [413.108704, 68.0], [501.329498, 20.0], [503.137604, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 280.1315 Da; putative annotation: PSEUDO-ANISATIN; putative formula: C15H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345420", "EXTRACTSCAN": "23881", "SCANS": "23881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9820100000-4fdf4472b7f83faf5da7"}, "peaks": [[57.0336, 455.0], [59.012798, 798.0], [69.0336, 292.0], [71.012802, 407.0], [72.991997, 852.0], [73.028297, 999.0], [75.007698, 657.0], [81.033699, 328.0], [83.049103, 344.0], [85.028397, 628.0], [87.007797, 986.0], [87.044197, 333.0], [95.048798, 227.0], [97.028603, 510.0], [99.008003, 369.0], [99.044098, 453.0], [101.023499, 306.0], [109.028297, 287.0], [109.065102, 321.0], [111.008102, 248.0], [111.044403, 448.0], [113.023399, 332.0], [113.060097, 254.0], [121.065002, 255.0], [123.044197, 308.0], [125.023003, 346.0], [125.060204, 267.0], [127.039001, 380.0], [135.044296, 247.0], [137.059799, 401.0], [139.039307, 296.0], [139.075607, 296.0], [149.060303, 245.0], [151.0392, 313.0], [151.075897, 307.0], [153.055405, 444.0], [161.060501, 238.0], [163.0755, 335.0], [165.055099, 338.0], [189.091705, 236.0], [191.107697, 247.0], [205.087006, 389.0], [220.061798, 897.0], [220.088394, 347.0], [221.082108, 238.0], [231.103195, 252.0], [279.121094, 231.0], [411.160309, 228.0], [421.148804, 291.0], [457.170685, 983.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1028.4694 Da; putative annotation: N/A; putative formula: C53H72N8O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1191.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_RA8_01_3154:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345421", "EXTRACTSCAN": "23882", "SCANS": "23882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0900000000-8bcc20e8b24f1f9a5a85"}, "peaks": [[84.028503, 24.0], [101.021698, 167.0], [112.012497, 33.0], [113.022301, 339.0], [113.064903, 16.0], [124.0177, 62.0], [143.037704, 199.0], [143.125793, 11.0], [145.047897, 46.0], [161.037292, 19.0], [163.060303, 570.0], [164.832397, 12.0], [165.002396, 54.0], [205.068802, 99.0], [206.070801, 33.0], [207.0047, 36.0], [247.084595, 70.0], [315.199585, 30.0], [545.2948, 16.0], [561.288696, 100.0], [571.304016, 15.0], [602.400818, 23.0], [609.319824, 11.0], [625.310913, 12.0], [626.32782, 12.0], [653.39502, 43.0], [673.357422, 54.0], [691.357422, 25.0], [707.356995, 68.0], [749.419617, 19.0], [771.374878, 23.0], [853.499512, 41.0], [854.423889, 26.0], [995.483521, 19.0], [999.464172, 178.0], [1000.493774, 25.0], [1143.281006, 14.0], [1145.521362, 999.0], [1146.526978, 349.0], [1147.540649, 85.0], [1148.538208, 12.0], [1169.451904, 24.0], [1189.447754, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1336.4506 Da; putative annotation: N/A; putative formula: C81H68N4O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1515.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C7_BC7_01_3261:scan:224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345422", "EXTRACTSCAN": "23883", "SCANS": "23883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2912060200-f027815c0762264bf258"}, "peaks": [[71.015503, 102.0], [84.0242, 81.0], [89.025703, 411.0], [101.023499, 392.0], [113.023903, 210.0], [119.033897, 314.0], [145.418106, 109.0], [150.064896, 92.0], [161.045395, 381.0], [179.059692, 397.0], [181.052307, 84.0], [189.053802, 64.0], [199.074997, 64.0], [220.973602, 121.0], [225.078705, 68.0], [234.061203, 91.0], [240.2005, 66.0], [261.042908, 115.0], [313.111389, 99.0], [331.079498, 51.0], [331.127197, 90.0], [345.0961, 71.0], [354.090607, 24.0], [361.122101, 146.0], [367.097687, 45.0], [397.993713, 64.0], [405.118713, 32.0], [493.166687, 189.0], [501.170013, 62.0], [523.204285, 35.0], [525.162109, 999.0], [578.197021, 154.0], [595.203979, 87.0], [596.202271, 197.0], [680.178711, 35.0], [755.366821, 21.0], [757.233582, 223.0], [757.324585, 146.0], [758.301086, 91.0], [1048.45459, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBITOL (delta mass: 310.1778 Da; putative annotation: N/A; putative formula: C17H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:10332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345423", "EXTRACTSCAN": "23884", "SCANS": "23884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lkl-8924200000-ac9faebe0fc0942ed7c7"}, "peaks": [[52.670799, 240.0], [59.013199, 999.0], [59.072701, 248.0], [59.6833, 244.0], [65.766502, 244.0], [70.493401, 378.0], [71.013298, 688.0], [85.029297, 284.0], [87.571899, 329.0], [88.0373, 297.0], [89.0242, 896.0], [91.913498, 876.0], [99.008698, 447.0], [100.7061, 280.0], [100.710297, 343.0], [100.898399, 284.0], [101.0242, 682.0], [113.024498, 726.0], [119.035103, 635.0], [146.939102, 380.0], [150.022003, 314.0], [151.076706, 419.0], [161.045395, 353.0], [169.014297, 647.0], [174.9561, 696.0], [176.328293, 283.0], [195.287704, 345.0], [209.118896, 387.0], [263.850189, 327.0], [271.024689, 453.0], [272.2258, 344.0], [299.056091, 417.0], [300.028412, 799.0], [309.172607, 375.0], [309.599396, 304.0], [314.044495, 497.0], [315.049103, 570.0], [325.19989, 383.0], [405.954315, 372.0], [415.234711, 994.0], [461.1091, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 224.0112 Da; putative annotation: N/A; putative formula: C6H12N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:8186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345424", "EXTRACTSCAN": "23885", "SCANS": "23885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-5986000000-b431adc9cc2df235e2ce"}, "peaks": [[56.033298, 38.0], [57.739399, 40.0], [59.013199, 63.0], [60.4627, 40.0], [65.994102, 44.0], [67.246696, 41.0], [70.476799, 42.0], [71.013199, 129.0], [72.016602, 53.0], [73.0289, 74.0], [75.556503, 43.0], [85.029099, 69.0], [89.023903, 251.0], [91.914803, 162.0], [99.008202, 50.0], [101.0242, 174.0], [113.0243, 114.0], [114.312798, 53.0], [119.035004, 58.0], [125.0242, 105.0], [135.029694, 266.0], [136.033096, 104.0], [137.024506, 63.0], [150.496399, 52.0], [159.658005, 57.0], [161.045502, 62.0], [163.039795, 114.0], [164.043503, 66.0], [165.055496, 85.0], [169.014099, 211.0], [170.016998, 95.0], [171.036194, 53.0], [179.055603, 51.0], [187.097305, 69.0], [209.061005, 87.0], [211.076294, 783.0], [223.431702, 52.0], [225.113403, 59.0], [227.034698, 123.0], [229.0504, 96.0], [243.123596, 109.0], [255.066193, 161.0], [273.076813, 194.0], [299.056091, 119.0], [317.066315, 999.0], [318.070404, 197.0], [367.296387, 57.0], [394.581787, 58.0], [410.872314, 60.0], [435.090088, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 609.8775 Da; putative annotation: N/A; putative formula: C18H26O-1S12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-GM_n:scan:4243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345425", "EXTRACTSCAN": "23886", "SCANS": "23886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7c-6592000000-568d40971fdc9c9286fc"}, "peaks": [[83.013298, 146.0], [87.007896, 999.0], [99.869598, 144.0], [101.023499, 227.0], [126.055397, 145.0], [132.7883, 138.0], [140.577698, 138.0], [153.446106, 132.0], [154.050995, 220.0], [170.045303, 191.0], [236.946198, 157.0], [247.080704, 133.0], [254.958496, 160.0], [280.362213, 130.0], [290.088287, 958.0], [295.984192, 276.0], [305.023102, 194.0], [305.057007, 234.0], [372.903198, 141.0], [545.273499, 149.0], [603.33667, 164.0], [856.445984, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 238.0687 Da; putative annotation: N/A; putative formula: C8H14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_67LM_BESC-847-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run155:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345426", "EXTRACTSCAN": "23887", "SCANS": "23887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-0009030000-b6af616f1facfbb37187"}, "peaks": [[151.040207, 16.0], [161.045593, 12.0], [181.050705, 58.0], [190.063705, 16.0], [202.078796, 27.0], [205.087006, 47.0], [208.074203, 73.0], [222.089905, 32.0], [341.139587, 21.0], [344.126709, 24.0], [359.149994, 999.0], [359.190887, 11.0], [389.160614, 615.0], [435.108795, 11.0], [551.213379, 702.0], [597.163208, 18.0], [597.218506, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 574.1754 Da; putative annotation: N/A; putative formula: C22H38O13S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345427", "EXTRACTSCAN": "23888", "SCANS": "23888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-3930100000-5e458092121f4625bb25"}, "peaks": [[59.012901, 315.0], [60.558201, 161.0], [73.028397, 373.0], [89.023003, 279.0], [98.380699, 184.0], [101.023399, 999.0], [111.728401, 198.0], [113.023201, 300.0], [128.033997, 333.0], [143.033905, 179.0], [161.044403, 505.0], [169.247696, 182.0], [169.692993, 195.0], [179.055099, 248.0], [221.065399, 314.0], [240.890701, 182.0], [245.819595, 164.0], [247.691498, 167.0], [263.075195, 296.0], [383.116791, 202.0], [425.124115, 231.0], [483.06369, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 186.0685 Da; putative annotation: N/A; putative formula: C5H10N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_8:scan:2038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345428", "EXTRACTSCAN": "23889", "SCANS": "23889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-8920010000-9ce8e77ee656acd1bf77"}, "peaks": [[57.033501, 235.0], [59.012699, 419.0], [71.012802, 265.0], [72.992104, 310.0], [73.028503, 880.0], [75.007698, 311.0], [79.956299, 473.0], [80.964203, 999.0], [85.028397, 282.0], [87.007896, 478.0], [87.044197, 203.0], [97.028397, 372.0], [99.007698, 306.0], [99.0439, 229.0], [101.0233, 329.0], [107.049202, 227.0], [109.028397, 220.0], [109.064796, 208.0], [111.007698, 273.0], [111.044197, 237.0], [113.023697, 369.0], [113.059998, 184.0], [116.927902, 373.0], [121.065102, 232.0], [123.044403, 329.0], [125.023903, 366.0], [125.059898, 217.0], [127.039299, 188.0], [137.059799, 278.0], [139.039001, 294.0], [141.018402, 186.0], [149.060196, 281.0], [151.039001, 205.0], [151.075699, 205.0], [161.059998, 181.0], [165.054596, 257.0], [175.075195, 178.0], [179.070099, 195.0], [187.076096, 190.0], [191.071106, 218.0], [201.091599, 191.0], [203.070908, 201.0], [220.167297, 245.0], [220.193604, 182.0], [229.087204, 215.0], [243.102997, 209.0], [287.129211, 246.0], [303.125397, 228.0], [483.178406, 221.0], [527.145081, 969.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 133.012 Da; putative annotation: N/A; putative formula: C2H3N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:1397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345429", "EXTRACTSCAN": "23890", "SCANS": "23890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1910000000-c315acb3f88bbe707085"}, "peaks": [[71.012299, 22.0], [78.957497, 251.0], [80.963799, 11.0], [85.027901, 27.0], [96.968002, 77.0], [101.022903, 29.0], [102.054604, 12.0], [103.038498, 21.0], [115.002098, 27.0], [120.011002, 11.0], [124.005501, 89.0], [128.0336, 239.0], [129.017593, 423.0], [129.036896, 41.0], [145.012604, 37.0], [146.0159, 32.0], [146.044098, 74.0], [147.028107, 999.0], [147.046997, 67.0], [148.031296, 14.0], [148.042404, 13.0], [169.010101, 179.0], [210.908295, 123.0], [221.0578, 15.0], [253.927994, 16.0], [254.033707, 25.0], [261.919098, 12.0], [280.039398, 14.0], [297.242493, 11.0], [298.070496, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 216.1154 Da; putative annotation: N/A; putative formula: C7H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345430", "EXTRACTSCAN": "23891", "SCANS": "23891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9720200000-74023cdd97018c3561f6"}, "peaks": [[57.033501, 316.0], [59.012798, 641.0], [69.033501, 235.0], [71.012703, 401.0], [72.992203, 941.0], [73.028503, 944.0], [75.007797, 648.0], [83.049103, 257.0], [85.028503, 321.0], [87.007698, 611.0], [87.043999, 279.0], [93.033699, 205.0], [95.049599, 245.0], [97.028503, 475.0], [97.064903, 211.0], [99.007896, 332.0], [99.043999, 403.0], [101.023499, 332.0], [107.049301, 311.0], [111.007698, 271.0], [111.044296, 347.0], [113.0233, 278.0], [115.039299, 228.0], [121.064697, 232.0], [123.044197, 481.0], [125.0233, 245.0], [127.039497, 279.0], [135.044403, 250.0], [135.080795, 268.0], [137.059906, 364.0], [139.039307, 213.0], [141.054901, 258.0], [147.080795, 204.0], [149.059402, 263.0], [151.076202, 278.0], [163.075394, 236.0], [165.055099, 243.0], [177.091293, 210.0], [179.070496, 276.0], [189.091293, 231.0], [203.106796, 246.0], [205.086899, 240.0], [215.106796, 222.0], [217.086594, 278.0], [217.123306, 241.0], [219.1595, 796.0], [261.114288, 209.0], [289.14389, 236.0], [441.135712, 691.0], [441.187195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 74.0439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345431", "EXTRACTSCAN": "23892", "SCANS": "23892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9630000000-3728b028af30f429f54d"}, "peaks": [[57.033699, 179.0], [59.012798, 375.0], [69.033897, 137.0], [71.012901, 234.0], [72.992104, 185.0], [73.028503, 319.0], [75.007698, 298.0], [75.850304, 134.0], [78.597198, 102.0], [81.033699, 143.0], [82.376602, 102.0], [83.049301, 168.0], [85.028702, 253.0], [87.007896, 347.0], [92.924698, 104.0], [95.0495, 132.0], [97.028702, 130.0], [99.043999, 151.0], [101.023499, 190.0], [105.018402, 183.0], [111.044701, 170.0], [113.023399, 168.0], [115.039497, 148.0], [123.044601, 221.0], [125.0233, 167.0], [127.655602, 109.0], [137.059402, 250.0], [139.039001, 186.0], [151.039307, 150.0], [153.054794, 106.0], [163.075104, 148.0], [193.049393, 137.0], [207.102905, 190.0], [218.9758, 999.0], [303.157013, 173.0], [395.173706, 139.0], [431.147797, 147.0], [431.186188, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 560.195 Da; putative annotation: N/A; putative formula: C29H25N10OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345432", "EXTRACTSCAN": "23893", "SCANS": "23893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3490000000-69383af9b18c66f0835f"}, "peaks": [[59.013199, 64.0], [71.013298, 111.0], [72.992699, 12.0], [73.0289, 13.0], [85.029099, 39.0], [87.008499, 13.0], [87.044899, 79.0], [89.024101, 88.0], [101.024399, 59.0], [113.0243, 45.0], [115.0401, 105.0], [119.034798, 36.0], [133.050705, 307.0], [244.794907, 13.0], [295.103394, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 972.3225 Da; putative annotation: N/A; putative formula: C47H54N6O13P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B6:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345433", "EXTRACTSCAN": "23894", "SCANS": "23894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-8cc2f780c3e248ca8340"}, "peaks": [[59.014, 47.0], [71.014099, 196.0], [85.0299, 103.0], [87.009102, 24.0], [89.024696, 168.0], [95.014297, 97.0], [96.960403, 66.0], [101.024902, 46.0], [113.016296, 15.0], [113.024902, 999.0], [119.035301, 44.0], [131.035599, 20.0], [136.427002, 10.0], [143.035797, 82.0], [161.046295, 540.0], [179.056793, 216.0], [341.110596, 151.0], [503.162689, 48.0], [665.214417, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 203.0783 Da; putative annotation: N/A; putative formula: C5H5N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_29:scan:704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345434", "EXTRACTSCAN": "23895", "SCANS": "23895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054x-0019100000-3b4368e94ef91f3cc75f"}, "peaks": [[229.027802, 546.0], [279.032104, 572.0], [328.062195, 414.0], [342.108887, 647.0], [342.114807, 391.0], [342.114807, 999.0], [342.123596, 291.0], [358.098694, 669.0], [358.104706, 521.0], [358.110687, 339.0], [370.103699, 359.0], [370.106689, 792.0], [370.112793, 369.0], [386.096588, 521.0], [386.099701, 381.0], [386.102814, 559.0], [386.105896, 543.0], [387.102509, 356.0], [387.111908, 323.0], [388.109711, 207.0], [388.109711, 236.0], [391.195709, 314.0], [412.804504, 304.0], [414.090302, 197.0], [414.093506, 369.0], [414.099915, 689.0], [414.106415, 220.0], [432.340515, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 86.0386 Da; putative annotation: N/A; putative formula: C3H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:4457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345435", "EXTRACTSCAN": "23896", "SCANS": "23896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-fb6be80897e86c38b53b"}, "peaks": [[51.179001, 39.0], [56.779598, 43.0], [59.0135, 204.0], [66.5494, 44.0], [67.168701, 49.0], [71.013603, 69.0], [75.008499, 244.0], [76.011902, 57.0], [79.957199, 52.0], [85.029198, 388.0], [86.0327, 106.0], [87.008698, 78.0], [89.024002, 75.0], [95.013397, 138.0], [99.008698, 214.0], [103.0037, 94.0], [113.024399, 999.0], [114.027802, 382.0], [115.003403, 63.0], [117.019203, 90.0], [119.258003, 51.0], [129.019302, 79.0], [136.262695, 48.0], [153.615906, 55.0], [161.045395, 51.0], [164.917099, 335.0], [165.092407, 246.0], [166.095306, 404.0], [175.024506, 103.0], [176.028, 130.0], [192.359802, 50.0], [212.003494, 286.0], [342.126495, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 269.2603 Da; putative annotation: N/A; putative formula: C14H31N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_61RM_BESC-845-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run871:scan:3747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345436", "EXTRACTSCAN": "23897", "SCANS": "23897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0060900000-9f764099dd9f100ca380"}, "peaks": [[202.078796, 999.0], [202.095901, 172.0], [202.100403, 115.0], [411.354706, 161.0], [425.335205, 534.0], [427.350494, 843.0], [429.367615, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)-7-methoxy-6-oxooxepino[2,3-b]chromene-5-carboxylic acid (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_27:scan:2164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345437", "EXTRACTSCAN": "23898", "SCANS": "23898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0916000000-b4ae92797354e5393957"}, "peaks": [[63.328899, 18.0], [65.001701, 34.0], [76.713097, 19.0], [85.867401, 23.0], [109.028198, 27.0], [121.028297, 170.0], [126.168999, 20.0], [135.043594, 33.0], [138.086105, 20.0], [139.038803, 67.0], [161.0233, 24.0], [163.039093, 498.0], [165.018295, 999.0], [166.026398, 32.0], [167.0336, 55.0], [174.954803, 22.0], [176.275101, 21.0], [178.997604, 106.0], [183.029694, 26.0], [189.018295, 46.0], [191.033798, 63.0], [193.013504, 403.0], [207.028107, 26.0], [245.117706, 50.0], [266.986115, 44.0], [287.056396, 33.0], [289.145386, 143.0], [299.019501, 121.0], [300.027313, 113.0], [314.042786, 172.0], [315.050903, 975.0], [316.980896, 120.0], [329.06601, 105.0], [336.986786, 37.0], [357.061401, 450.0], [357.102692, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 335.9439 Da; putative annotation: N/A; putative formula: C11H12O2S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_1_C18neg:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345438", "EXTRACTSCAN": "23899", "SCANS": "23899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5900000000-04273dd6fe54e35fd0cd"}, "peaks": [[59.012501, 126.0], [71.012398, 55.0], [72.991699, 29.0], [75.007301, 46.0], [78.957603, 48.0], [83.012398, 17.0], [85.028, 182.0], [87.007301, 101.0], [89.022903, 84.0], [92.926598, 177.0], [94.028397, 111.0], [94.923599, 116.0], [95.012398, 29.0], [96.9207, 18.0], [96.958603, 209.0], [96.968201, 75.0], [97.028, 18.0], [99.007301, 43.0], [101.023003, 32.0], [103.002197, 26.0], [108.900497, 17.0], [113.023003, 211.0], [117.017998, 20.0], [124.006104, 21.0], [127.038803, 20.0], [129.018005, 26.0], [131.0336, 45.0], [132.028793, 21.0], [135.028702, 28.0], [149.044403, 120.0], [154.927994, 21.0], [161.044495, 125.0], [175.023895, 60.0], [176.899307, 21.0], [179.055206, 370.0], [180.058899, 25.0], [191.055298, 999.0], [192.058701, 82.0], [193.036194, 22.0], [195.050705, 26.0], [207.003601, 17.0], [216.942307, 16.0], [237.014496, 24.0], [249.015106, 31.0], [260.878906, 19.0], [267.072815, 17.0], [270.062286, 85.0], [276.963989, 16.0], [300.039398, 16.0], [484.106689, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 438.2614 Da; putative annotation: N/A; putative formula: C24H38O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:12333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345439", "EXTRACTSCAN": "23900", "SCANS": "23900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-9532010000-3cf1b941c0cd608a6247"}, "peaks": [[53.142799, 207.0], [56.251701, 195.0], [57.915901, 215.0], [58.9417, 182.0], [58.943199, 204.0], [59.013199, 669.0], [59.3074, 207.0], [59.5783, 183.0], [60.269199, 211.0], [63.1008, 198.0], [64.266602, 207.0], [70.617401, 217.0], [71.013298, 334.0], [87.008499, 676.0], [89.0243, 935.0], [91.914703, 253.0], [92.040001, 228.0], [101.0243, 588.0], [111.273102, 268.0], [112.985802, 908.0], [113.024399, 541.0], [129.236893, 275.0], [140.027496, 228.0], [179.055603, 270.0], [199.173798, 220.0], [224.084595, 251.0], [275.202087, 450.0], [291.833191, 268.0], [293.212585, 999.0], [307.212311, 240.0], [326.986511, 253.0], [327.004395, 306.0], [341.109711, 508.0], [367.468597, 258.0], [514.365906, 250.0], [542.281616, 252.0], [598.767029, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F7:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345440", "EXTRACTSCAN": "23901", "SCANS": "23901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-055r-9820000000-c08903b945562ede387f"}, "peaks": [[57.033901, 289.0], [59.013199, 999.0], [69.033997, 124.0], [71.013298, 302.0], [71.049698, 186.0], [72.992699, 280.0], [73.028999, 296.0], [75.008301, 592.0], [81.034203, 159.0], [81.070602, 112.0], [83.049896, 171.0], [85.029099, 378.0], [87.008301, 428.0], [87.0448, 739.0], [97.029503, 160.0], [97.065804, 164.0], [99.008698, 123.0], [99.045097, 409.0], [101.0242, 174.0], [101.060699, 120.0], [109.066101, 82.0], [111.008797, 95.0], [111.045403, 101.0], [111.081596, 198.0], [113.0242, 187.0], [113.060898, 116.0], [115.039902, 292.0], [115.076698, 135.0], [125.024399, 151.0], [125.060699, 480.0], [125.097, 242.0], [127.040398, 83.0], [127.0765, 92.0], [139.076508, 107.0], [141.055801, 99.0], [145.098099, 152.0], [151.077103, 107.0], [159.102707, 399.0], [169.050507, 191.0], [169.087494, 179.0], [171.066605, 112.0], [171.1185, 89.0], [173.082001, 533.0], [185.118698, 110.0], [187.097504, 238.0], [187.134003, 499.0], [213.077896, 166.0], [213.113495, 126.0], [231.087997, 782.0], [231.123993, 843.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 396.1299 Da; putative annotation: N/A; putative formula: C14H25N2O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:5258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345441", "EXTRACTSCAN": "23902", "SCANS": "23902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-1900000000-b27002944751dc0e65b5"}, "peaks": [[53.590401, 14.0], [61.987, 231.0], [62.5933, 15.0], [92.656898, 62.0], [92.6632, 42.0], [119.049202, 175.0], [134.036407, 239.0], [145.028397, 132.0], [149.060104, 174.0], [163.039398, 595.0], [175.040207, 121.0], [178.328293, 16.0], [193.0504, 999.0], [230.059006, 69.0], [243.677994, 17.0], [249.077606, 19.0], [324.098785, 18.0], [425.124512, 26.0], [492.544586, 17.0], [579.257812, 17.0], [589.366516, 29.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 38.0156 Da; putative annotation: N/A; putative formula: C3H2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL45:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345442", "EXTRACTSCAN": "23903", "SCANS": "23903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-4900000000-faaa1735f56959e7302e"}, "peaks": [[55.019299, 558.0], [59.013401, 386.0], [73.030296, 286.0], [83.014099, 152.0], [85.014, 154.0], [95.047203, 489.0], [99.0466, 999.0], [109.045197, 349.0], [110.990303, 705.0], [111.010803, 176.0], [111.992798, 531.0], [122.037201, 739.0], [125.023003, 748.0], [127.041603, 189.0], [137.060806, 588.0], [139.040298, 888.0], [199.166397, 708.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 271.9362 Da; putative annotation: N/A; putative formula: C13H5O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T6_neg_1:scan:1103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345443", "EXTRACTSCAN": "23904", "SCANS": "23904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5619200000-42a97d5ac38a6099f5ab"}, "peaks": [[56.7952, 60.0], [56.812099, 44.0], [59.012901, 124.0], [65.683502, 58.0], [71.013, 118.0], [72.992203, 68.0], [73.028397, 110.0], [77.409103, 68.0], [80.915802, 64.0], [83.013199, 62.0], [85.028503, 88.0], [87.007896, 146.0], [95.487, 58.0], [97.028397, 128.0], [99.044502, 62.0], [101.023804, 123.0], [110.128998, 53.0], [110.942802, 63.0], [113.0233, 293.0], [123.044998, 70.0], [125.023598, 62.0], [126.903801, 81.0], [129.839294, 59.0], [139.038605, 73.0], [143.034302, 555.0], [144.868896, 77.0], [190.951599, 60.0], [202.242294, 73.0], [220.132401, 234.0], [303.161713, 88.0], [359.030487, 285.0], [361.030792, 351.0], [395.010315, 312.0], [397.005493, 999.0], [425.009094, 63.0], [432.982086, 198.0], [433.156311, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 571.4458 Da; putative annotation: N/A; putative formula: C33H57N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "734.507000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096909_n:scan:2596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345444", "EXTRACTSCAN": "23905", "SCANS": "23905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsa-7902220200-768d792303c8204645bc"}, "peaks": [[54.884102, 124.0], [55.905499, 127.0], [56.580898, 126.0], [59.012299, 493.0], [71.0121, 322.0], [73.027901, 195.0], [79.520302, 163.0], [80.963898, 201.0], [81.522903, 141.0], [81.759399, 141.0], [89.022903, 446.0], [97.640297, 152.0], [101.023003, 288.0], [101.560799, 167.0], [115.038597, 999.0], [116.758301, 165.0], [119.033401, 234.0], [145.049301, 779.0], [157.083694, 164.0], [188.092194, 197.0], [209.292099, 172.0], [337.349396, 462.0], [343.230194, 202.0], [356.601013, 193.0], [438.39621, 438.0], [462.161011, 220.0], [495.219513, 172.0], [554.446411, 792.0], [716.489624, 204.0], [734.503601, 746.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 58.0163 Da; putative annotation: N/A; putative formula: CH2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "166.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_16_st2a_FR_0h_5ul_ddms2:scan:2288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345445", "EXTRACTSCAN": "23906", "SCANS": "23906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-7900000000-430bd37e58275330ccfc"}, "peaks": [[58.028801, 266.0], [59.462502, 180.0], [61.9874, 400.0], [65.013496, 715.0], [65.997498, 408.0], [67.029099, 465.0], [67.467003, 179.0], [68.0131, 267.0], [69.101196, 166.0], [75.584999, 180.0], [81.044899, 997.0], [82.040001, 287.0], [87.178497, 180.0], [88.469902, 186.0], [91.029198, 224.0], [95.024101, 428.0], [97.039803, 567.0], [97.354301, 177.0], [98.023903, 999.0], [99.018799, 174.0], [101.985397, 169.0], [103.839897, 175.0], [103.971703, 176.0], [108.044502, 216.0], [109.039902, 430.0], [109.561302, 184.0], [117.6017, 186.0], [120.055801, 487.0], [120.565697, 186.0], [121.763702, 208.0], [122.023903, 188.0], [122.060204, 338.0], [123.018997, 252.0], [124.050697, 499.0], [124.598801, 187.0], [124.6548, 185.0], [125.035004, 400.0], [126.382103, 183.0], [137.944107, 320.0], [138.055099, 176.0], [139.013901, 313.0], [139.050598, 614.0], [139.961502, 172.0], [143.612198, 191.0], [148.050598, 192.0], [159.528702, 185.0], [166.014008, 210.0], [166.025101, 457.0], [166.050293, 651.0], [166.061401, 647.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 17.8388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.884000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_E11:scan:66", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345446", "EXTRACTSCAN": "23907", "SCANS": "23907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-6900000000-4181b2f80db0fa01be6f"}, "peaks": [[59.013699, 93.0], [62.683701, 51.0], [71.013702, 286.0], [73.029404, 58.0], [85.029602, 226.0], [87.008797, 999.0], [97.029503, 95.0], [99.008797, 214.0], [101.024498, 85.0], [103.920403, 98.0], [117.019798, 96.0], [122.886703, 54.0], [122.894302, 426.0], [130.992706, 252.0], [141.7836, 53.0], [161.045898, 588.0], [178.870407, 59.0], [178.884506, 477.0], [179.057098, 549.0], [179.070694, 65.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\" (delta mass: 58.006 Da; putative annotation: N/A; putative formula: C2H2O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:4224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345447", "EXTRACTSCAN": "23908", "SCANS": "23908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0960000000-c6e6e5158371e28a1d00"}, "peaks": [[111.082298, 81.0], [161.025101, 123.0], [162.036804, 123.0], [174.027405, 51.0], [175.038696, 420.0], [176.047897, 397.0], [177.0513, 540.0], [188.050797, 106.0], [218.062698, 86.0], [219.064301, 999.0], [233.093399, 177.0], [241.120102, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 163.064 Da; putative annotation: N/A; putative formula: C9H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345448", "EXTRACTSCAN": "23909", "SCANS": "23909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3900000000-b8df20d200799ffb17b1"}, "peaks": [[55.018101, 17.0], [57.033699, 35.0], [59.013, 155.0], [61.987598, 77.0], [67.018204, 15.0], [68.994797, 13.0], [71.0131, 190.0], [72.992599, 67.0], [75.008102, 50.0], [79.956703, 29.0], [85.029099, 162.0], [87.008301, 57.0], [91.0186, 15.0], [92.084297, 25.0], [93.034203, 16.0], [95.013702, 33.0], [96.959999, 55.0], [99.008499, 61.0], [103.003799, 15.0], [107.037598, 173.0], [108.045502, 999.0], [109.042297, 11.0], [109.048698, 73.0], [113.024399, 270.0], [115.003403, 31.0], [117.019203, 13.0], [118.0299, 102.0], [121.029701, 25.0], [122.024803, 293.0], [123.0336, 58.0], [133.014099, 10.0], [135.045303, 31.0], [137.060898, 12.0], [138.056, 106.0], [139.059998, 10.0], [173.954803, 34.0], [175.024796, 51.0], [179.071304, 10.0], [180.066605, 200.0], [181.050293, 32.0], [181.069794, 40.0], [356.098389, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 277.1182 Da; putative annotation: N/A; putative formula: C13H11N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:3715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345449", "EXTRACTSCAN": "23910", "SCANS": "23910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-4911000000-78bc7ae6db0df2efa90e"}, "peaks": [[43.018002, 108.0], [44.012699, 126.0], [44.9972, 108.0], [59.014, 378.0], [60.018002, 108.0], [61.9893, 126.0], [71.016296, 378.0], [72.016998, 108.0], [72.288002, 108.0], [73.992203, 108.0], [85.032303, 126.0], [87.004303, 108.0], [88.002098, 108.0], [89.026802, 252.0], [90.025398, 108.0], [97.926903, 108.0], [101.026001, 108.0], [113.021698, 630.0], [114.020401, 108.0], [115.0009, 999.0], [115.236198, 108.0], [115.651398, 108.0], [116.071999, 504.0], [116.922897, 108.0], [119.035599, 252.0], [128.044006, 108.0], [130.068405, 108.0], [131.030197, 108.0], [141.335999, 108.0], [149.045395, 108.0], [159.031693, 126.0], [161.038895, 378.0], [174.044693, 126.0], [179.056595, 504.0], [190.042694, 126.0], [225.062698, 126.0], [276.141296, 108.0], [281.20639, 108.0], [290.97821, 108.0], [299.076691, 108.0], [310.051788, 108.0], [325.143188, 108.0], [356.967102, 108.0], [372.658508, 108.0], [378.932709, 108.0], [395.387909, 108.0], [430.982605, 126.0], [437.969086, 108.0], [455.985687, 126.0], [456.231812, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 548.2996 Da; putative annotation: N/A; putative formula: C41H41O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345450", "EXTRACTSCAN": "23911", "SCANS": "23911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mv-9510010000-29706e14d19081126a05"}, "peaks": [[57.033501, 299.0], [59.012699, 265.0], [61.9869, 104.0], [68.994301, 167.0], [69.033401, 208.0], [71.012703, 330.0], [71.049301, 156.0], [72.992104, 388.0], [73.028397, 406.0], [75.007896, 131.0], [83.012703, 106.0], [83.049004, 160.0], [85.028297, 604.0], [87.007599, 459.0], [87.043999, 224.0], [94.994301, 89.0], [95.012802, 122.0], [96.958504, 105.0], [97.028397, 289.0], [97.064301, 119.0], [99.007797, 999.0], [99.0438, 314.0], [109.064796, 142.0], [111.007698, 125.0], [112.984398, 377.0], [113.023399, 601.0], [121.028099, 99.0], [123.007896, 112.0], [123.044502, 118.0], [125.0597, 159.0], [131.0354, 115.0], [139.075806, 97.0], [141.018402, 942.0], [149.059006, 92.0], [153.0905, 122.0], [158.020996, 146.0], [159.028793, 187.0], [163.038498, 112.0], [168.434402, 92.0], [217.359802, 650.0], [270.277008, 100.0], [303.293396, 186.0], [503.303406, 182.0], [505.316406, 167.0], [521.310913, 98.0], [547.292786, 194.0], [549.309326, 281.0], [565.30249, 221.0], [691.327271, 184.0], [725.339478, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxy-2-pyridinecarboxylic acid (delta mass: 46.0043 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-rf:scan:652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345451", "EXTRACTSCAN": "23912", "SCANS": "23912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-4900000000-979d7ffa346ed00e8662"}, "peaks": [[41.989799, 41.0], [43.000301, 41.0], [59.0098, 82.0], [61.983898, 41.0], [64.011803, 41.0], [65.001701, 205.0], [66.027802, 41.0], [66.997498, 41.0], [68.010101, 41.0], [68.991798, 35.0], [70.031097, 35.0], [71.049797, 35.0], [72.009003, 35.0], [72.934998, 35.0], [73.7257, 35.0], [78.030899, 123.0], [79.014702, 35.0], [81.019897, 123.0], [82.036301, 41.0], [83.011703, 82.0], [91.011703, 35.0], [94.024803, 365.0], [96.0401, 164.0], [96.951202, 123.0], [106.019997, 164.0], [107.036903, 41.0], [108.039597, 164.0], [118.025703, 123.0], [122.021103, 82.0], [123.013496, 41.0], [124.035103, 832.0], [124.9823, 35.0], [125.989799, 41.0], [134.026794, 41.0], [136.042099, 82.0], [137.022507, 41.0], [152.027405, 999.0], [152.837708, 35.0], [153.576996, 41.0], [154.049393, 303.0], [155.005005, 82.0], [156.469498, 35.0], [157.462601, 35.0], [159.023605, 41.0], [160.042496, 123.0], [161.970306, 41.0], [162.984207, 35.0], [167.992096, 41.0], [179.976807, 41.0], [198.043106, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-3-E137_IR002__203:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345452", "EXTRACTSCAN": "23913", "SCANS": "23913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0819000000-ff1d32722dac383a261a"}, "peaks": [[63.562599, 38.0], [109.027702, 55.0], [136.015198, 289.0], [140.882294, 46.0], [151.038895, 273.0], [175.039001, 91.0], [176.046799, 106.0], [180.967102, 44.0], [189.054398, 103.0], [190.062103, 72.0], [191.070602, 62.0], [226.616806, 54.0], [279.066315, 98.0], [312.100494, 71.0], [327.123688, 999.0], [357.135498, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 108.0938 Da; putative annotation: N/A; putative formula: C8H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_G9:scan:809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345453", "EXTRACTSCAN": "23914", "SCANS": "23914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8890000000-a02939eabd15c19fa031"}, "peaks": [[50.196999, 128.0], [55.6492, 149.0], [57.033901, 347.0], [59.013, 627.0], [71.013199, 243.0], [75.008202, 317.0], [82.8088, 180.0], [83.049698, 384.0], [85.029099, 375.0], [95.049896, 177.0], [97.029503, 187.0], [99.045097, 280.0], [103.419296, 177.0], [115.0755, 189.0], [125.060402, 228.0], [125.096901, 335.0], [137.060593, 161.0], [139.076401, 342.0], [140.8517, 185.0], [142.001404, 187.0], [151.113007, 180.0], [153.091797, 175.0], [162.171005, 163.0], [167.108307, 170.0], [169.866501, 156.0], [177.094299, 194.0], [177.129196, 231.0], [197.0298, 206.0], [221.118195, 406.0], [221.299698, 177.0], [225.114304, 324.0], [239.129303, 220.0], [242.724792, 174.0], [265.145691, 182.0], [283.120087, 999.0], [283.156006, 998.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 454.1538 Da; putative annotation: N/A; putative formula: C28H26N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_95NEG:scan:4702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345454", "EXTRACTSCAN": "23915", "SCANS": "23915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-5620926000-41ca269e96cd00dc7407"}, "peaks": [[51.025101, 59.0], [61.786598, 70.0], [62.059299, 73.0], [70.002502, 68.0], [74.244102, 58.0], [75.008698, 88.0], [85.029701, 263.0], [86.032898, 78.0], [95.014099, 168.0], [99.009003, 84.0], [100.3843, 61.0], [102.774696, 70.0], [103.004303, 83.0], [107.607002, 65.0], [113.025002, 451.0], [124.017303, 66.0], [131.428497, 60.0], [160.7948, 61.0], [175.025696, 102.0], [179.071793, 85.0], [213.524002, 58.0], [236.025696, 58.0], [285.078308, 97.0], [286.082886, 144.0], [287.084808, 73.0], [373.131409, 140.0], [411.808807, 74.0], [412.108093, 110.0], [451.143707, 168.0], [451.602386, 78.0], [452.145905, 226.0], [453.089813, 127.0], [453.150696, 630.0], [460.098297, 70.0], [477.275208, 68.0], [533.668396, 68.0], [549.163818, 306.0], [629.124084, 90.0], [629.182983, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"6-amino-3-phenyl-4-(3,4,5-trimethoxyphenyl)-4H-pyrano[2,3-c]pyrazole-5-carboni trile CollisionEnergy:102040\"\" (delta mass: 86.1101 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240507_NEG_B1:scan:5374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345455", "EXTRACTSCAN": "23916", "SCANS": "23916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-1100900000-366e9fb66facd7eddca6"}, "peaks": [[54.3573, 39.0], [54.361401, 54.0], [55.354801, 21.0], [57.034801, 36.0], [59.014099, 100.0], [66.997597, 20.0], [71.014198, 25.0], [72.854897, 24.0], [72.9935, 27.0], [73.0298, 45.0], [78.919403, 57.0], [80.917297, 38.0], [87.008904, 38.0], [111.045403, 24.0], [111.082199, 38.0], [112.986198, 43.0], [113.025398, 36.0], [116.929604, 34.0], [123.081596, 31.0], [125.061996, 29.0], [126.905502, 46.0], [137.060898, 24.0], [137.097504, 25.0], [142.775208, 22.0], [160.842194, 26.0], [207.137604, 22.0], [214.088303, 61.0], [215.090195, 51.0], [229.062698, 50.0], [230.065506, 41.0], [257.151886, 27.0], [339.235504, 24.0], [357.247589, 31.0], [385.140015, 101.0], [387.119598, 108.0], [401.172485, 52.0], [401.227386, 35.0], [402.147095, 153.0], [403.150208, 999.0], [427.148193, 54.0], [427.214203, 29.0], [427.251892, 35.0], [445.161407, 176.0], [445.235687, 147.0], [447.1409, 136.0], [471.238495, 77.0], [489.249695, 825.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 162.0546 Da; putative annotation: PSICOSE; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_2_HILICneg:scan:12449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345456", "EXTRACTSCAN": "23917", "SCANS": "23917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9225000000-3c1fe057dd9e3c75813f"}, "peaks": [[45.050701, 172.0], [56.053101, 202.0], [59.014099, 538.0], [71.013901, 301.0], [89.024696, 490.0], [110.4785, 192.0], [179.056396, 316.0], [236.522003, 192.0], [258.723297, 189.0], [341.109589, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 162.0548 Da; putative annotation: D-Fructose; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:5646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345457", "EXTRACTSCAN": "23918", "SCANS": "23918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08oc-5920000000-e6060bed1d2352bed381"}, "peaks": [[59.0131, 599.0], [61.983898, 171.0], [71.015297, 400.0], [72.9972, 200.0], [73.477097, 171.0], [78.956902, 171.0], [81.0308, 171.0], [85.031097, 200.0], [87.012299, 200.0], [87.599297, 171.0], [89.028297, 200.0], [97.023804, 171.0], [99.009201, 200.0], [99.6297, 171.0], [101.024696, 200.0], [102.689796, 171.0], [103.000504, 171.0], [104.139, 171.0], [105.015701, 171.0], [113.018799, 999.0], [130.8535, 171.0], [131.031998, 599.0], [131.312103, 171.0], [133.013306, 400.0], [143.032104, 171.0], [149.047302, 171.0], [157.009003, 200.0], [167.068893, 171.0], [173.033997, 171.0], [175.025101, 200.0], [184.139694, 171.0], [193.038101, 799.0], [216.061295, 171.0], [220.987, 171.0], [235.048798, 400.0], [235.180298, 171.0], [272.958099, 171.0], [277.062195, 400.0], [355.0737, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 232.1313 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345458", "EXTRACTSCAN": "23919", "SCANS": "23919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300100000-e39979c060cd9b17e9d6"}, "peaks": [[59.0158, 235.0], [71.014503, 272.0], [71.027, 229.0], [72.999298, 58.0], [73.031303, 29.0], [75.010498, 382.0], [75.021301, 59.0], [83.012703, 124.0], [85.0308, 999.0], [87.009903, 458.0], [89.0224, 240.0], [95.020401, 99.0], [99.008499, 236.0], [101.0242, 444.0], [111.009201, 72.0], [112.020798, 144.0], [113.023903, 593.0], [113.037003, 72.0], [115.004402, 73.0], [249.134705, 214.0], [264.077087, 165.0], [307.140106, 208.0], [425.156403, 140.0], [425.172089, 140.0], [425.181793, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 259.1246 Da; putative annotation: N/A; putative formula: C12H21NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_23_Top10_posneg:scan:570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345459", "EXTRACTSCAN": "23920", "SCANS": "23920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4920000000-05981a3d1783d4f7135d"}, "peaks": [[71.013, 127.0], [71.013199, 240.0], [71.013496, 354.0], [71.013802, 328.0], [71.014099, 201.0], [72.992401, 119.0], [72.992699, 196.0], [72.992996, 230.0], [72.993301, 164.0], [85.028603, 153.0], [85.0289, 324.0], [85.029297, 508.0], [85.029701, 533.0], [85.030098, 351.0], [85.030403, 174.0], [95.013496, 119.0], [95.014, 147.0], [95.014397, 109.0], [113.023102, 296.0], [113.023598, 622.0], [113.0242, 972.0], [113.024803, 999.0], [113.025299, 653.0], [113.025902, 321.0], [147.044403, 142.0], [147.045197, 188.0], [147.046097, 150.0], [174.053894, 247.0], [174.054993, 443.0], [174.056, 610.0], [174.057098, 510.0], [174.058197, 306.0], [174.059296, 117.0], [175.024902, 141.0], [175.026001, 115.0], [189.077805, 176.0], [189.078995, 281.0], [189.0802, 305.0], [189.081497, 206.0], [189.082703, 106.0], [190.100204, 125.0], [193.034607, 134.0], [193.035904, 156.0], [193.037094, 110.0], [276.118591, 116.0], [276.120789, 276.0], [276.122986, 449.0], [276.125092, 504.0], [276.127289, 350.0], [276.129486, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 610.3691 Da; putative annotation: N/A; putative formula: C29H50N6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345460", "EXTRACTSCAN": "23921", "SCANS": "23921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6400304900-082d4a41d045d447e13d"}, "peaks": [[59.012402, 91.0], [59.7286, 24.0], [60.288601, 27.0], [67.617699, 25.0], [71.012703, 207.0], [71.044197, 26.0], [73.028198, 61.0], [85.028099, 67.0], [89.023003, 121.0], [99.0075, 52.0], [101.0233, 244.0], [113.023102, 108.0], [119.033401, 33.0], [159.028397, 42.0], [161.044403, 68.0], [276.087189, 27.0], [291.309601, 24.0], [327.796906, 26.0], [419.550812, 29.0], [465.322113, 404.0], [611.379028, 42.0], [627.375916, 400.0], [647.177612, 29.0], [690.267517, 27.0], [773.432983, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 67.9963 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_A9_n:scan:20", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345461", "EXTRACTSCAN": "23922", "SCANS": "23922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0900000000-baa535a3d4ad5e82b4ef"}, "peaks": [[61.974201, 11.0], [69.587799, 12.0], [71.683601, 12.0], [74.7453, 11.0], [75.484901, 10.0], [86.942703, 11.0], [87.0681, 12.0], [89.581497, 11.0], [90.932098, 23.0], [91.930099, 15.0], [93.9459, 12.0], [101.023102, 13.0], [113.200104, 12.0], [115.397202, 11.0], [117.033302, 51.0], [117.884003, 14.0], [123.856598, 14.0], [124.686501, 15.0], [134.036194, 999.0], [146.922501, 21.0], [147.921204, 14.0], [149.059601, 72.0], [162.356094, 14.0], [174.244202, 14.0], [178.026505, 27.0], [193.050003, 978.0], [200.008408, 36.0], [215.032593, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 161.6958 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.757000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345462", "EXTRACTSCAN": "23923", "SCANS": "23923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-67d9c0d0bb57d9b02380"}, "peaks": [[55.7953, 11.0], [71.901901, 11.0], [78.067398, 11.0], [94.973099, 10.0], [96.048897, 11.0], [98.128601, 11.0], [112.221901, 15.0], [123.555901, 12.0], [132.137497, 12.0], [134.061295, 249.0], [135.064697, 179.0], [142.798798, 11.0], [177.9263, 22.0], [178.0513, 999.0], [179.054703, 830.0], [179.061401, 11.0], [179.064301, 15.0], [185.319305, 12.0], [217.776199, 37.0], [276.390411, 12.0], [335.107208, 14.0], [350.35321, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 112.016 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345463", "EXTRACTSCAN": "23924", "SCANS": "23924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8920000000-69c6e955956c839111b2"}, "peaks": [[57.033501, 294.0], [59.012901, 576.0], [69.033401, 259.0], [71.013, 510.0], [72.992104, 889.0], [73.028603, 499.0], [75.0075, 298.0], [79.9562, 417.0], [80.964302, 795.0], [81.033501, 238.0], [83.012901, 249.0], [83.049004, 361.0], [85.028397, 594.0], [87.007797, 999.0], [87.044098, 260.0], [95.049698, 445.0], [96.9589, 239.0], [97.028397, 465.0], [97.064796, 270.0], [99.043999, 407.0], [101.023201, 366.0], [107.049103, 257.0], [109.028198, 254.0], [109.064697, 256.0], [111.007896, 254.0], [111.044197, 404.0], [111.080803, 244.0], [113.023598, 495.0], [113.059799, 483.0], [115.038902, 390.0], [121.065002, 450.0], [123.044403, 451.0], [125.023201, 296.0], [125.060501, 400.0], [127.0392, 350.0], [129.018204, 340.0], [137.059906, 388.0], [138.055206, 227.0], [139.039398, 549.0], [139.075607, 991.0], [153.054901, 229.0], [155.070297, 250.0], [157.064499, 248.0], [165.055603, 553.0], [183.065994, 545.0], [201.054398, 230.0], [245.094193, 335.0], [271.045197, 377.0], [289.053009, 577.0], [289.090698, 920.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 232.9496 Da; putative annotation: N/A; putative formula: C3H9NO3P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345464", "EXTRACTSCAN": "23925", "SCANS": "23925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-9321000000-060c7b444926e3345ff4"}, "peaks": [[55.2202, 382.0], [55.486198, 365.0], [59.0131, 347.0], [61.3297, 335.0], [61.987301, 999.0], [71.012703, 402.0], [74.5214, 324.0], [89.023499, 853.0], [92.588501, 375.0], [93.409103, 425.0], [100.157898, 396.0], [101.023499, 448.0], [101.255096, 345.0], [133.049896, 523.0], [212.565598, 383.0], [223.655304, 524.0], [269.301605, 396.0], [301.72641, 334.0], [338.000488, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 354.0352 Da; putative annotation: N/A; putative formula: C11H15O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:9633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345465", "EXTRACTSCAN": "23926", "SCANS": "23926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q0-9841100000-e2e768653bf4c7efc6de"}, "peaks": [[50.685398, 140.0], [57.050301, 186.0], [57.757, 223.0], [59.013199, 236.0], [60.747299, 164.0], [61.475498, 133.0], [63.395599, 148.0], [64.436302, 172.0], [64.585602, 156.0], [71.013298, 443.0], [76.051399, 166.0], [80.766296, 168.0], [84.783501, 176.0], [85.029198, 389.0], [86.721001, 166.0], [91.914398, 306.0], [101.057297, 153.0], [103.192802, 161.0], [105.158798, 193.0], [113.0243, 999.0], [114.158203, 169.0], [119.8545, 170.0], [127.746696, 162.0], [134.172302, 197.0], [134.965607, 188.0], [136.786301, 168.0], [141.265305, 176.0], [175.024704, 214.0], [196.846207, 182.0], [276.22229, 191.0], [284.032806, 616.0], [285.039398, 963.0], [301.035614, 334.0], [307.0224, 322.0], [483.055908, 580.0], [528.223999, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 184.0897 Da; putative annotation: N/A; putative formula: C6H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345466", "EXTRACTSCAN": "23927", "SCANS": "23927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dj-8910010000-b9ecde1e7956c3424171"}, "peaks": [[59.012901, 790.0], [70.525101, 193.0], [71.012901, 386.0], [72.991997, 782.0], [73.028503, 616.0], [75.007797, 536.0], [83.012901, 281.0], [83.0495, 207.0], [85.028603, 741.0], [87.007797, 487.0], [93.0336, 218.0], [95.049301, 255.0], [97.028603, 510.0], [97.0653, 191.0], [99.007797, 493.0], [99.044098, 457.0], [101.023399, 514.0], [109.028503, 319.0], [111.044098, 179.0], [112.984901, 209.0], [113.023399, 562.0], [113.060097, 208.0], [115.039299, 182.0], [115.919502, 225.0], [116.927299, 456.0], [121.065598, 221.0], [123.044998, 236.0], [125.023598, 269.0], [127.038803, 375.0], [129.0186, 228.0], [133.065796, 279.0], [135.044205, 274.0], [135.080902, 232.0], [137.059692, 406.0], [139.039795, 203.0], [149.059494, 203.0], [153.054092, 227.0], [160.841705, 289.0], [163.038803, 194.0], [163.0755, 201.0], [165.054703, 227.0], [167.070801, 228.0], [175.075104, 202.0], [201.092102, 271.0], [225.759094, 377.0], [241.086304, 195.0], [245.116592, 195.0], [255.105103, 183.0], [431.889313, 197.0], [525.194275, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 25.995 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_17:scan:1925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345467", "EXTRACTSCAN": "23928", "SCANS": "23928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-023a-7910010000-30b1098da2a9029758a6"}, "peaks": [[57.033501, 201.0], [59.012901, 450.0], [71.012802, 218.0], [72.992203, 405.0], [73.028397, 716.0], [78.958, 191.0], [79.956497, 386.0], [80.964104, 612.0], [85.028503, 273.0], [87.007698, 425.0], [87.043999, 175.0], [95.049301, 221.0], [97.028503, 339.0], [99.007698, 328.0], [101.023598, 281.0], [107.049202, 160.0], [109.028603, 210.0], [109.065102, 165.0], [111.007797, 227.0], [111.044098, 196.0], [113.0233, 239.0], [115.039001, 196.0], [116.927399, 298.0], [121.065002, 161.0], [123.044197, 285.0], [125.023499, 294.0], [125.060303, 229.0], [127.0392, 192.0], [129.018494, 195.0], [137.059998, 301.0], [139.039307, 259.0], [147.081299, 170.0], [149.059998, 231.0], [151.039795, 160.0], [151.075806, 221.0], [153.054703, 224.0], [161.059906, 192.0], [163.075394, 176.0], [165.055405, 184.0], [175.075699, 215.0], [189.0923, 175.0], [191.070999, 225.0], [205.086594, 166.0], [217.086304, 160.0], [219.102097, 178.0], [229.087296, 159.0], [235.098297, 174.0], [255.104095, 164.0], [469.165314, 285.0], [513.150574, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTITOL (delta mass: 346.1077 Da; putative annotation: N/A; putative formula: C20H10N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098480_n:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345468", "EXTRACTSCAN": "23929", "SCANS": "23929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009b-9314110000-627c157f0095439db672"}, "peaks": [[59.012299, 412.0], [71.012299, 328.0], [89.022903, 547.0], [97.999397, 999.0], [101.023201, 237.0], [106.872498, 145.0], [113.022598, 179.0], [129.208099, 166.0], [189.614197, 149.0], [271.098206, 306.0], [301.739288, 171.0], [337.097595, 363.0], [363.114899, 211.0], [379.1091, 377.0], [481.141693, 496.0], [527.180298, 450.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 542.2229 Da; putative annotation: N/A; putative formula: C24H46O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N12_neg_2:scan:767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345469", "EXTRACTSCAN": "23930", "SCANS": "23930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lka-8950000000-787a2ff26f32501a6953"}, "peaks": [[56.572899, 189.0], [59.012798, 718.0], [70.5093, 204.0], [70.6856, 196.0], [71.012604, 279.0], [73.028603, 336.0], [85.028397, 429.0], [101.0233, 727.0], [103.403297, 238.0], [145.050003, 999.0], [178.678497, 261.0], [194.755203, 227.0], [218.953201, 653.0], [218.979401, 510.0], [281.762604, 226.0], [356.371796, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 160.1255 Da; putative annotation: N/A; putative formula: C12H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_054:scan:3838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345470", "EXTRACTSCAN": "23931", "SCANS": "23931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9351000000-84a3398ddcd1e435f1a3"}, "peaks": [[57.02, 201.0], [57.033501, 999.0], [59.0126, 941.0], [59.018299, 190.0], [71.048897, 428.0], [73.028999, 407.0], [78.917099, 447.0], [83.0494, 238.0], [85.028397, 307.0], [87.007103, 525.0], [87.0438, 244.0], [92.378098, 220.0], [111.044098, 228.0], [121.064796, 352.0], [125.060501, 305.0], [137.095901, 232.0], [142.038895, 255.0], [177.124603, 285.0], [184.879501, 231.0], [205.157593, 672.0], [231.173706, 615.0], [249.183197, 950.0], [293.175293, 821.0], [330.591003, 214.0], [337.166199, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Eugenitol (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345471", "EXTRACTSCAN": "23932", "SCANS": "23932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xs-0910000000-eb3b4aaaf410de45c610"}, "peaks": [[57.0336, 13.0], [59.012798, 83.0], [75.007698, 12.0], [83.049004, 11.0], [92.994904, 16.0], [97.065102, 10.0], [99.007698, 16.0], [108.020401, 20.0], [109.0653, 10.0], [117.033302, 39.0], [118.041397, 21.0], [119.049301, 999.0], [120.052696, 86.0], [121.028603, 77.0], [123.044098, 45.0], [132.057297, 46.0], [133.065002, 237.0], [134.068405, 22.0], [135.0439, 11.0], [137.096603, 21.0], [145.028595, 642.0], [146.031693, 74.0], [147.044907, 12.0], [151.075897, 19.0], [153.091507, 13.0], [157.086502, 69.0], [161.059998, 719.0], [162.031693, 31.0], [162.063507, 77.0], [163.039307, 294.0], [163.054993, 10.0], [163.112701, 10.0], [164.043396, 34.0], [175.038803, 11.0], [177.055298, 25.0], [179.070404, 33.0], [179.106796, 36.0], [181.086304, 14.0], [181.122696, 21.0], [205.050201, 305.0], [206.053604, 37.0], [221.175598, 13.0], [223.060806, 208.0], [223.097198, 75.0], [223.133499, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 104.128 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089784:OMICS_IM102_FM_7d_Lipid_4_024_NEG_150mm_NC_12May15_Polaroid_14-12-16:scan:7245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345472", "EXTRACTSCAN": "23933", "SCANS": "23933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-0490000000-d262ab2aeb98fdc77c00"}, "peaks": [[143.136597, 748.0], [173.305206, 504.0], [213.025406, 617.0], [230.316299, 272.0], [239.194504, 999.0], [273.177307, 532.0], [299.149689, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 244.147 Da; putative annotation: N/A; putative formula: C9H20N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_075:scan:3583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345473", "EXTRACTSCAN": "23934", "SCANS": "23934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9300000000-d4ceb498d607547556b3"}, "peaks": [[56.782398, 175.0], [57.033401, 779.0], [59.0126, 999.0], [71.0494, 370.0], [72.992599, 409.0], [73.028503, 525.0], [73.610603, 255.0], [83.0485, 234.0], [85.028702, 222.0], [87.007797, 506.0], [87.044098, 238.0], [89.480003, 216.0], [93.533096, 189.0], [97.065102, 248.0], [99.043297, 244.0], [100.932297, 221.0], [109.028999, 218.0], [113.0224, 203.0], [116.927597, 447.0], [139.075806, 254.0], [159.037399, 219.0], [175.110107, 206.0], [178.249893, 473.0], [333.197693, 234.0], [421.18869, 394.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 210.0735 Da; putative annotation: N/A; putative formula: C7H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8LM_BESC-133-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run214:scan:4218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345474", "EXTRACTSCAN": "23935", "SCANS": "23935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvl-4944000000-3f500c18e87e9c30ca3e"}, "peaks": [[52.031101, 70.0], [59.013199, 417.0], [63.000702, 86.0], [69.7556, 110.0], [71.013496, 162.0], [74.936203, 89.0], [80.083801, 91.0], [89.024101, 313.0], [101.024696, 125.0], [118.893898, 88.0], [119.035301, 125.0], [125.275002, 100.0], [127.001099, 961.0], [141.017105, 710.0], [144.763504, 84.0], [148.573593, 86.0], [179.055496, 324.0], [191.379807, 100.0], [196.367996, 97.0], [209.004196, 249.0], [209.067001, 631.0], [291.071991, 198.0], [291.107208, 174.0], [313.084015, 155.0], [313.117188, 999.0], [373.149414, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 294.0562 Da; putative annotation: N/A; putative formula: C14H14O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345475", "EXTRACTSCAN": "23936", "SCANS": "23936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-1093500000-1e73357ac362ac711630"}, "peaks": [[50.567001, 27.0], [59.014198, 98.0], [71.014, 37.0], [89.024902, 45.0], [101.025299, 36.0], [119.037003, 14.0], [269.044312, 16.0], [292.957489, 15.0], [293.046814, 999.0], [297.041107, 15.0], [309.038696, 62.0], [311.055695, 94.0], [327.052612, 147.0], [335.058197, 14.0], [357.061005, 66.0], [395.080688, 30.0], [413.09021, 15.0], [455.100189, 543.0], [471.094299, 32.0], [473.105499, 48.0], [575.142273, 49.0], [635.15863, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 436.1374 Da; putative annotation: N/A; putative formula: C24H25N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:1187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345476", "EXTRACTSCAN": "23937", "SCANS": "23937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0398000000-a633211e18dd17cbfad9"}, "peaks": [[123.043503, 10.0], [125.023003, 37.0], [155.105804, 13.0], [167.033798, 310.0], [179.034195, 25.0], [189.090607, 15.0], [273.076813, 999.0], [273.171295, 29.0], [274.080994, 13.0], [295.133514, 22.0], [313.144592, 992.0], [314.147888, 19.0], [435.129395, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 698.5712 Da; putative annotation: N/A; putative formula: C42H74N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.627000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:3272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345477", "EXTRACTSCAN": "23938", "SCANS": "23938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8790010000-cd70f81460ff5e84cf98"}, "peaks": [[51.518799, 108.0], [59.012199, 333.0], [71.012199, 157.0], [81.232498, 109.0], [91.038399, 211.0], [93.034698, 126.0], [96.879799, 116.0], [101.022797, 335.0], [108.716499, 114.0], [113.022697, 245.0], [119.0327, 115.0], [161.043594, 253.0], [245.533905, 113.0], [255.233002, 999.0], [286.193909, 121.0], [461.821899, 131.0], [594.315186, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 152.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S061:scan:14003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345478", "EXTRACTSCAN": "23939", "SCANS": "23939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0409000000-3127b56ab4014c1dc95c"}, "peaks": [[103.007004, 55.0], [113.0252, 527.0], [130.070007, 52.0], [131.037201, 98.0], [133.014893, 52.0], [137.025894, 37.0], [157.011902, 46.0], [174.058502, 102.0], [175.024796, 362.0], [193.0345, 299.0], [262.108887, 44.0], [269.073608, 119.0], [306.128998, 48.0], [306.146301, 48.0], [339.055786, 58.0], [341.032501, 227.0], [341.088593, 708.0], [342.081696, 250.0], [342.0979, 118.0], [343.088501, 67.0], [343.122101, 109.0], [343.139801, 84.0], [344.085205, 169.0], [344.14679, 135.0], [344.201996, 100.0], [345.06601, 68.0], [345.118988, 59.0], [345.154999, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acetic acid, 2-(2,4,6-trichlorophenoxy)-, (2E)-2-(1H-pyrrol-2-ylmethylene)hydrazide (delta mass: 1.5234 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S079:scan:4153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345479", "EXTRACTSCAN": "23940", "SCANS": "23940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0139000000-8ef6296e4309a405e99b"}, "peaks": [[107.051804, 29.0], [111.971199, 37.0], [119.046501, 23.0], [120.928703, 68.0], [121.067902, 31.0], [148.039902, 51.0], [164.919998, 27.0], [167.909302, 18.0], [191.928207, 72.0], [206.051697, 30.0], [218.015594, 113.0], [218.036499, 20.0], [232.012604, 21.0], [260.019989, 45.0], [264.020691, 140.0], [267.093292, 57.0], [267.10141, 34.0], [267.969513, 51.0], [282.012787, 35.0], [283.002289, 12.0], [295.974701, 195.0], [296.969391, 48.0], [297.976593, 95.0], [297.988495, 24.0], [299.007294, 24.0], [299.080597, 24.0], [307.025787, 36.0], [339.989807, 26.0], [340.088806, 26.0], [341.088013, 525.0], [341.980286, 256.0], [342.095001, 103.0], [342.986206, 214.0], [343.975708, 999.0], [344.973907, 134.0], [344.99411, 26.0], [345.0112, 39.0], [345.082611, 103.0], [345.973114, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 140.0111 Da; putative annotation: N/A; putative formula: C6H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345480", "EXTRACTSCAN": "23941", "SCANS": "23941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9500000000-8fbb66df6e6733585d60"}, "peaks": [[55.017601, 386.0], [59.0126, 988.0], [63.921501, 209.0], [69.702003, 999.0], [71.012497, 555.0], [89.0233, 353.0], [91.168503, 223.0], [96.7771, 294.0], [96.782204, 209.0], [101.022797, 210.0], [103.671402, 194.0], [111.007401, 255.0], [115.038399, 250.0], [139.002396, 651.0], [143.0336, 502.0], [143.974503, 190.0], [153.119202, 190.0], [329.215607, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 74.0523 Da; putative annotation: N/A; putative formula: C7H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S64_neg_1:scan:485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345481", "EXTRACTSCAN": "23942", "SCANS": "23942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-4980000000-92b439b375f2460a5152"}, "peaks": [[59.012901, 526.0], [71.012802, 307.0], [85.028603, 346.0], [87.007896, 397.0], [111.044197, 354.0], [113.022903, 292.0], [123.0439, 215.0], [127.3255, 214.0], [131.612305, 247.0], [137.059601, 542.0], [147.655899, 291.0], [149.060104, 412.0], [159.982895, 233.0], [167.070694, 370.0], [225.031204, 286.0], [225.054306, 342.0], [246.568802, 219.0], [299.073608, 819.0], [299.112701, 999.0], [299.148987, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Methylnaphthalen-2-ol (delta mass: 129.0546 Da; putative annotation: N/A; putative formula: C4H7N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-3_neg:scan:3681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345482", "EXTRACTSCAN": "23943", "SCANS": "23943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0920000000-ebe986612150d352d990"}, "peaks": [[116.051003, 443.0], [125.874397, 199.0], [131.050003, 389.0], [132.071396, 102.0], [142.061295, 317.0], [148.901306, 108.0], [154.052399, 147.0], [155.063095, 147.0], [156.081497, 861.0], [157.068695, 241.0], [162.841202, 38.0], [167.063797, 191.0], [169.0784, 154.0], [183.091797, 240.0], [185.1064, 261.0], [242.132706, 276.0], [286.114288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin - 40.0 eV (delta mass: 129.0433 Da; putative annotation: N/A; putative formula: C6H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_104NEG:scan:3429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345483", "EXTRACTSCAN": "23944", "SCANS": "23944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-1953200000-261b4fd0018cee20c473"}, "peaks": [[82.030197, 39.0], [93.035103, 420.0], [99.986801, 57.0], [109.041298, 43.0], [118.030296, 19.0], [120.046204, 152.0], [123.045799, 42.0], [127.052101, 265.0], [128.036102, 239.0], [131.038406, 71.0], [132.022507, 47.0], [133.030304, 204.0], [144.046295, 50.0], [145.062698, 969.0], [146.062195, 19.0], [148.041199, 82.0], [162.057098, 199.0], [163.0233, 38.0], [165.067902, 24.0], [169.063004, 161.0], [171.061203, 67.0], [172.041595, 86.0], [188.036697, 193.0], [189.104599, 22.0], [192.079407, 59.0], [198.093994, 27.0], [200.060806, 35.0], [203.051193, 60.0], [206.029602, 470.0], [206.045898, 68.0], [215.047806, 52.0], [225.105103, 22.0], [242.083694, 24.0], [243.115494, 87.0], [258.126801, 35.0], [269.095215, 999.0], [277.085388, 77.0], [286.12149, 59.0], [303.082703, 28.0], [311.071289, 20.0], [318.112091, 44.0], [334.107513, 46.0], [352.099701, 381.0], [371.175293, 49.0], [378.078003, 94.0], [389.186096, 432.0], [415.165405, 373.0], [431.139801, 24.0], [449.152893, 179.0], [493.144104, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 201.9794 Da; putative annotation: N/A; putative formula: C3H8O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP1067_3:scan:1384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345484", "EXTRACTSCAN": "23945", "SCANS": "23945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-2900000000-d536e6aed016f39b6f9f"}, "peaks": [[63.0462, 85.0], [78.343002, 119.0], [86.0672, 130.0], [88.877403, 110.0], [89.135101, 123.0], [90.972, 111.0], [91.933899, 142.0], [104.489899, 123.0], [111.788902, 117.0], [116.050797, 609.0], [127.967201, 146.0], [129.055603, 254.0], [130.066498, 999.0], [131.069702, 207.0], [162.629898, 122.0], [193.126404, 123.0], [208.296204, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-4-methylquinolin-2-ol (delta mass: 86.0111 Da; putative annotation: N/A; putative formula: C2H2N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P5_C1-C12_NEG:scan:4329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345485", "EXTRACTSCAN": "23946", "SCANS": "23946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-2b0a9c11253d98a3b8e7"}, "peaks": [[52.681702, 10.0], [59.483398, 11.0], [61.6157, 11.0], [69.899902, 11.0], [79.717003, 10.0], [81.152603, 12.0], [106.2463, 12.0], [112.160599, 11.0], [145.076904, 39.0], [148.120605, 10.0], [173.059006, 19.0], [173.071304, 999.0], [173.5233, 110.0], [174.075699, 55.0], [198.067993, 47.0], [208.282501, 11.0], [216.076904, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 60.8618 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.913000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ114:scan:23136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345486", "EXTRACTSCAN": "23947", "SCANS": "23947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-195750a5c54920a842ff"}, "peaks": [[71.457603, 194.0], [71.458397, 429.0], [71.459099, 593.0], [71.459801, 583.0], [71.460503, 412.0], [107.054497, 279.0], [107.055901, 467.0], [107.057198, 540.0], [107.058502, 460.0], [107.059898, 284.0], [132.561401, 261.0], [132.563293, 451.0], [132.565094, 544.0], [132.566895, 482.0], [132.568802, 300.0], [163.031601, 258.0], [163.034103, 473.0], [163.036606, 582.0], [163.039093, 515.0], [163.041595, 323.0], [168.021896, 438.0], [168.024506, 621.0], [168.0271, 657.0], [168.029694, 526.0], [168.032303, 309.0], [177.388901, 227.0], [177.391693, 433.0], [177.394501, 527.0], [177.3974, 433.0], [177.400208, 216.0], [178.045898, 259.0], [178.048798, 492.0], [178.051605, 602.0], [178.054504, 505.0], [178.057297, 280.0], [194.897202, 213.0], [194.900497, 589.0], [194.903702, 940.0], [194.906998, 999.0], [194.910294, 725.0], [194.913498, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Antibiotic TAN 1446A (delta mass: 43.8509 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345487", "EXTRACTSCAN": "23948", "SCANS": "23948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0059000000-9daa2b08aeef796182c5"}, "peaks": [[193.123795, 15.0], [203.071304, 13.0], [207.008606, 19.0], [217.156906, 23.0], [219.128693, 23.0], [225.161697, 25.0], [229.040497, 25.0], [231.190704, 14.0], [233.178604, 12.0], [237.063599, 19.0], [239.062302, 17.0], [243.169098, 52.0], [245.020798, 35.0], [247.237503, 26.0], [257.113098, 18.0], [259.172394, 26.0], [261.165497, 202.0], [262.132996, 24.0], [263.194214, 18.0], [264.048889, 14.0], [267.135895, 43.0], [269.179596, 13.0], [273.186615, 69.0], [275.222412, 56.0], [276.231506, 12.0], [277.145691, 103.0], [279.121185, 17.0], [281.131897, 186.0], [283.071899, 12.0], [287.118713, 143.0], [289.095215, 60.0], [290.105713, 22.0], [291.221985, 47.0], [293.240906, 12.0], [302.979706, 336.0], [304.3078, 36.0], [305.136597, 999.0], [305.984009, 38.0], [313.196014, 34.0], [317.040497, 81.0], [318.094391, 18.0], [319.176208, 44.0], [320.133911, 33.0], [321.173187, 61.0], [326.820404, 56.0], [329.177399, 14.0], [330.251007, 26.0], [331.147888, 390.0], [334.036194, 63.0], [348.989807, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 165.043 Da; putative annotation: N/A; putative formula: C8H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:1864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345488", "EXTRACTSCAN": "23949", "SCANS": "23949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-7901000000-c26a4bae77fc4d07193c"}, "peaks": [[59.012501, 625.0], [66.033699, 171.0], [68.018303, 49.0], [68.243401, 56.0], [71.012604, 372.0], [89.0233, 225.0], [92.0495, 92.0], [94.028702, 64.0], [95.336304, 67.0], [101.023201, 127.0], [113.022697, 97.0], [113.153503, 51.0], [119.033798, 95.0], [120.043999, 663.0], [138.054596, 169.0], [164.034195, 999.0], [201.7397, 49.0], [223.6642, 60.0], [255.211304, 61.0], [331.942596, 57.0], [344.099915, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 631.6265 Da; putative annotation: N/A; putative formula: C42H81NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "972.735000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlHG-3_Neg_high:scan:11705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345489", "EXTRACTSCAN": "23950", "SCANS": "23950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901104102-caa53b6e91a989e077b8"}, "peaks": [[101.022598, 239.0], [101.023102, 469.0], [101.023697, 457.0], [101.0242, 274.0], [113.022003, 206.0], [113.022598, 346.0], [113.0233, 413.0], [113.023903, 362.0], [113.024597, 232.0], [119.033997, 212.0], [119.034698, 205.0], [134.307007, 183.0], [143.033005, 196.0], [143.033905, 243.0], [143.034805, 217.0], [178.287201, 394.0], [178.288498, 634.0], [178.289795, 641.0], [178.291107, 434.0], [179.053894, 188.0], [179.055206, 218.0], [199.047195, 187.0], [208.3629, 182.0], [208.364502, 201.0], [221.449799, 182.0], [350.167999, 186.0], [350.171509, 217.0], [392.385803, 192.0], [392.390015, 213.0], [404.937103, 206.0], [404.941498, 212.0], [416.412415, 215.0], [416.416992, 194.0], [515.478027, 219.0], [515.484192, 203.0], [648.609314, 458.0], [648.618225, 797.0], [648.627075, 999.0], [648.635925, 730.0], [648.644775, 397.0], [792.656616, 263.0], [792.668579, 321.0], [792.680603, 268.0], [941.30603, 214.0], [941.321472, 280.0], [941.336975, 247.0], [972.703186, 201.0], [972.719482, 469.0], [972.735779, 519.0], [972.752075, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 363.1683 Da; putative annotation: N/A; putative formula: C19H25NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A6:scan:949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345490", "EXTRACTSCAN": "23951", "SCANS": "23951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8819030000-eac6a0f2829b42977788"}, "peaks": [[54.921101, 57.0], [57.970001, 56.0], [59.013199, 300.0], [71.013298, 321.0], [83.180397, 67.0], [89.0242, 481.0], [99.008904, 82.0], [101.024399, 288.0], [102.027397, 69.0], [108.109001, 66.0], [113.024597, 151.0], [131.034897, 138.0], [136.439896, 79.0], [149.0457, 198.0], [151.040405, 234.0], [165.053894, 81.0], [172.650497, 77.0], [231.485901, 69.0], [265.701691, 94.0], [343.157806, 90.0], [361.166687, 311.0], [362.170013, 999.0], [524.221619, 573.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 279.0888 Da; putative annotation: N/A; putative formula: C17H13NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345491", "EXTRACTSCAN": "23952", "SCANS": "23952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0910000000-ec38396b9eefbbda7e44"}, "peaks": [[81.033096, 17.0], [83.012299, 25.0], [91.053802, 39.0], [93.033096, 78.0], [107.048798, 92.0], [108.020302, 29.0], [108.043999, 87.0], [109.028198, 25.0], [111.007301, 11.0], [112.002502, 42.0], [121.028603, 13.0], [123.0438, 327.0], [130.086105, 16.0], [135.0439, 495.0], [139.038696, 18.0], [149.0233, 19.0], [150.054901, 999.0], [153.018097, 51.0], [154.021805, 11.0], [167.037094, 40.0], [179.033905, 126.0], [184.075699, 26.0], [222.040298, 416.0], [319.145111, 58.0], [360.155212, 11.0], [375.170105, 18.0], [403.166199, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 174.0643 Da; putative annotation: N/A; putative formula: C6H10N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2G:scan:861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345492", "EXTRACTSCAN": "23953", "SCANS": "23953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0900000000-8c5b1160bc982538811d"}, "peaks": [[84.045197, 16.0], [87.056099, 23.0], [96.008904, 126.0], [111.056198, 42.0], [112.040199, 11.0], [113.0354, 66.0], [114.019402, 166.0], [129.066696, 19.0], [131.045898, 109.0], [155.045898, 878.0], [155.052597, 16.0], [155.055801, 12.0], [173.056503, 999.0], [173.064194, 17.0], [173.069702, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 686.3666 Da; putative annotation: N/A; putative formula: C38H54O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "879.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_QC_Neg_MS2:scan:2152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345493", "EXTRACTSCAN": "23954", "SCANS": "23954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6709000030-af0ad38795be6fe48492"}, "peaks": [[62.179001, 98.0], [69.3573, 86.0], [71.012901, 346.0], [72.992104, 259.0], [75.007896, 147.0], [85.028702, 384.0], [89.023697, 98.0], [91.802803, 97.0], [94.0532, 85.0], [99.007797, 151.0], [112.027298, 85.0], [113.023499, 710.0], [122.639099, 107.0], [145.033493, 106.0], [158.003006, 91.0], [164.212097, 96.0], [166.307007, 96.0], [175.024307, 214.0], [193.035095, 458.0], [252.900604, 93.0], [288.370697, 93.0], [300.936707, 103.0], [303.349609, 255.0], [303.371704, 999.0], [337.256104, 98.0], [351.056793, 804.0], [462.460388, 96.0], [521.711975, 114.0], [879.405273, 774.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 114.0432 Da; putative annotation: D-Asparagine; putative formula: C4H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:10:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345494", "EXTRACTSCAN": "23955", "SCANS": "23955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0900000000-9c2fa9dbc36ac9dd2317"}, "peaks": [[70.029999, 33.0], [71.013802, 16.0], [95.026001, 40.0], [98.025803, 33.0], [101.025497, 88.0], [110.062202, 22.0], [111.0214, 26.0], [111.057602, 17.0], [112.987198, 37.0], [113.037003, 326.0], [114.020798, 176.0], [131.0466, 999.0], [153.066406, 14.0], [155.045303, 38.0], [173.054794, 165.0], [203.066101, 110.0], [206.102295, 16.0], [274.882812, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GLUTAMIC ACID (delta mass: 129.0426 Da; putative annotation: Glutamic acid; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:POOL-_1:scan:4276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345495", "EXTRACTSCAN": "23956", "SCANS": "23956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1911000000-87258a1c4a81adc2414b"}, "peaks": [[58.0298, 105.0], [59.013901, 50.0], [82.030502, 37.0], [84.046097, 54.0], [85.1483, 18.0], [102.056198, 499.0], [116.929001, 20.0], [126.055801, 23.0], [127.0522, 44.0], [128.035797, 999.0], [128.048294, 30.0], [146.046997, 503.0], [170.045197, 49.0], [188.055801, 95.0], [213.088196, 41.0], [229.327896, 17.0], [239.066696, 23.0], [273.111908, 17.0], [280.847595, 27.0], [281.079407, 32.0], [298.858612, 21.0], [299.087708, 107.0], [299.125488, 34.0], [317.099609, 243.0], [317.141998, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Histidine (delta mass: 139.0237 Da; putative annotation: N/A; putative formula: C2HN7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_E1-E12_NEG:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345496", "EXTRACTSCAN": "23957", "SCANS": "23957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0900000000-2f20c9163421bf71d048"}, "peaks": [[81.0457, 19.0], [88.039902, 30.0], [93.045197, 47.0], [110.065804, 31.0], [110.067596, 42.0], [110.0718, 999.0], [110.077202, 13.0], [111.075104, 39.0], [127.050598, 74.0], [134.072601, 18.0], [136.051804, 18.0], [137.035004, 60.0], [146.072495, 14.0], [154.051605, 30.0], [154.054703, 39.0], [154.061493, 931.0], [154.070297, 11.0], [155.065796, 46.0], [163.098206, 90.0], [164.083099, 15.0], [173.517899, 17.0], [173.527405, 26.0], [181.110001, 22.0], [225.098404, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 188.1207 Da; putative annotation: N/A; putative formula: C6H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_087:scan:3504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345497", "EXTRACTSCAN": "23958", "SCANS": "23958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9431000000-50b741de3cd22f613e29"}, "peaks": [[57.034401, 731.0], [59.013599, 999.0], [71.013901, 136.0], [71.049599, 212.0], [72.993301, 206.0], [73.029099, 404.0], [83.050102, 241.0], [85.029701, 303.0], [87.008904, 482.0], [87.0457, 195.0], [97.029404, 203.0], [99.045303, 198.0], [99.082298, 179.0], [101.025597, 148.0], [109.066498, 248.0], [111.081596, 175.0], [113.0242, 180.0], [121.065498, 163.0], [123.081703, 233.0], [135.082001, 206.0], [149.098206, 199.0], [151.077805, 201.0], [151.113007, 181.0], [153.093597, 170.0], [161.097504, 184.0], [177.092499, 171.0], [203.144394, 174.0], [205.124496, 213.0], [215.142899, 261.0], [233.196106, 259.0], [259.170685, 294.0], [277.182587, 520.0], [321.176605, 435.0], [365.181885, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 100.0429 Da; putative annotation: N/A; putative formula: C7H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_009:scan:1455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345498", "EXTRACTSCAN": "23959", "SCANS": "23959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-eac78cb5b3b918ac39f5"}, "peaks": [[57.033699, 813.0], [59.012901, 807.0], [69.0326, 340.0], [71.013, 376.0], [72.991798, 732.0], [73.028198, 485.0], [85.028297, 640.0], [87.0075, 480.0], [95.047997, 529.0], [99.045097, 423.0], [110.0233, 352.0], [110.059799, 574.0], [112.038902, 848.0], [121.063904, 700.0], [122.0597, 384.0], [123.0438, 544.0], [127.0504, 819.0], [128.033295, 999.0], [135.0439, 380.0], [135.079407, 676.0], [138.054901, 487.0], [147.078293, 692.0], [149.095505, 743.0], [163.074402, 409.0], [175.074799, 760.0], [175.110199, 686.0], [178.257996, 926.0], [192.102203, 372.0], [193.086105, 822.0], [201.090302, 360.0], [219.106293, 860.0], [325.098785, 512.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 146.9399 Da; putative annotation: N/A; putative formula: C2HN3O-1S3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345499", "EXTRACTSCAN": "23960", "SCANS": "23960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9820000000-0a1a3a2b13d94408a7e8"}, "peaks": [[59.012798, 304.0], [71.012802, 405.0], [72.992104, 221.0], [73.028503, 262.0], [75.007797, 155.0], [78.958099, 206.0], [79.956497, 103.0], [80.964203, 242.0], [81.033699, 94.0], [83.012901, 96.0], [85.028603, 276.0], [87.007797, 999.0], [87.9244, 89.0], [89.0233, 359.0], [96.959198, 234.0], [97.028503, 167.0], [100.039398, 103.0], [101.023399, 220.0], [102.955803, 93.0], [103.919296, 575.0], [109.028702, 108.0], [111.008102, 85.0], [113.023598, 152.0], [115.919998, 86.0], [118.942902, 129.0], [123.945702, 125.0], [125.023697, 87.0], [127.0392, 101.0], [128.034607, 151.0], [129.018494, 321.0], [129.055099, 91.0], [141.054993, 96.0], [143.034103, 203.0], [144.944702, 98.0], [154.050201, 85.0], [157.966797, 99.0], [158.938095, 354.0], [161.044998, 123.0], [178.977203, 90.0], [186.933197, 96.0], [193.860397, 98.0], [201.956894, 223.0], [214.926605, 153.0], [231.967804, 153.0], [260.93219, 106.0], [261.978302, 517.0], [263.114685, 120.0], [278.94281, 94.0], [306.120392, 98.0], [307.102509, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 504.169 Da; putative annotation: N/A; putative formula: C18H32O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_36RM_BESC-351-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run704:scan:5487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345500", "EXTRACTSCAN": "23961", "SCANS": "23961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3410090000-b503afd153f6385ef5d2"}, "peaks": [[71.013298, 72.0], [71.632797, 15.0], [87.008499, 33.0], [89.024101, 139.0], [101.0242, 80.0], [102.297203, 21.0], [113.0242, 58.0], [113.684097, 19.0], [119.035103, 56.0], [125.024002, 21.0], [172.690201, 20.0], [179.056, 160.0], [185.594193, 18.0], [221.066696, 115.0], [245.004898, 21.0], [281.44519, 21.0], [310.26889, 19.0], [325.81131, 20.0], [503.161591, 999.0], [597.466675, 20.0], [756.895325, 26.0], [1007.330017, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 110.0372 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301359_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_1_Neg:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345501", "EXTRACTSCAN": "23962", "SCANS": "23962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9812000000-fa6a91388cac6f34c135"}, "peaks": [[57.0336, 277.0], [59.012798, 702.0], [69.0336, 234.0], [71.012901, 455.0], [72.992203, 682.0], [73.028397, 577.0], [75.007698, 476.0], [78.9179, 371.0], [80.916, 413.0], [81.0336, 222.0], [83.0494, 320.0], [85.028603, 508.0], [87.007797, 763.0], [87.044296, 244.0], [95.049202, 268.0], [96.959099, 342.0], [97.028503, 543.0], [97.064796, 281.0], [99.007797, 259.0], [99.044197, 361.0], [101.0233, 274.0], [107.0494, 216.0], [109.028099, 324.0], [109.064903, 530.0], [111.008102, 311.0], [111.044296, 484.0], [113.023598, 325.0], [115.039299, 242.0], [123.044403, 398.0], [125.023399, 339.0], [125.0597, 402.0], [127.039597, 388.0], [127.075302, 308.0], [135.080505, 426.0], [137.059906, 348.0], [139.039993, 329.0], [139.075699, 212.0], [141.055099, 254.0], [153.054901, 460.0], [153.091797, 429.0], [179.071106, 287.0], [197.081604, 346.0], [215.085907, 225.0], [219.847397, 222.0], [241.071396, 292.0], [259.078491, 254.0], [259.111298, 352.0], [285.061188, 344.0], [303.071014, 884.0], [303.1073, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 98.0731 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:5229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345502", "EXTRACTSCAN": "23963", "SCANS": "23963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-5ae0c4260d2f6f6aeff3"}, "peaks": [[72.007797, 45.0], [78.957703, 59.0], [91.054199, 43.0], [103.0541, 11.0], [114.054802, 43.0], [114.091202, 234.0], [126.0914, 76.0], [132.885101, 22.0], [134.8936, 138.0], [135.893204, 19.0], [136.890503, 84.0], [144.868698, 99.0], [146.865707, 152.0], [147.044098, 365.0], [147.055893, 11.0], [148.862701, 37.0], [150.858902, 22.0], [164.006302, 11.0], [164.070801, 999.0], [172.889603, 50.0], [216.903595, 12.0], [218.116699, 47.0], [247.098007, 23.0], [262.082489, 12.0], [262.118408, 13.0], [262.144196, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1027.368 Da; putative annotation: N/A; putative formula: C76H45N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1188.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B2:scan:194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345503", "EXTRACTSCAN": "23964", "SCANS": "23964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7910000000-874c5afad42fbfdf7438"}, "peaks": [[53.867802, 121.0], [55.372601, 124.0], [61.7141, 112.0], [71.014099, 341.0], [74.3517, 124.0], [80.769402, 137.0], [81.845901, 132.0], [85.029602, 322.0], [87.009598, 131.0], [89.024902, 245.0], [94.741898, 119.0], [101.025299, 153.0], [113.025002, 999.0], [143.0354, 200.0], [161.046494, 705.0], [179.0569, 265.0], [230.029007, 144.0], [273.10379, 116.0], [341.108887, 169.0], [909.800598, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 214.0475 Da; putative annotation: N/A; putative formula: C9H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345504", "EXTRACTSCAN": "23965", "SCANS": "23965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5910000000-3cd5eaa867bebb714f70"}, "peaks": [[59.013199, 144.0], [69.033997, 69.0], [71.013397, 275.0], [72.992699, 171.0], [73.029099, 264.0], [75.008301, 278.0], [81.034203, 48.0], [83.013496, 84.0], [83.049797, 41.0], [85.028999, 86.0], [87.008598, 190.0], [89.024101, 54.0], [93.034203, 41.0], [97.029198, 66.0], [99.008797, 115.0], [99.045197, 51.0], [109.029503, 202.0], [111.008797, 75.0], [111.045197, 59.0], [115.003899, 196.0], [117.019798, 44.0], [123.045502, 44.0], [125.024399, 79.0], [127.003601, 41.0], [127.040199, 67.0], [133.014008, 56.0], [135.029999, 183.0], [139.003494, 150.0], [139.040207, 66.0], [141.019608, 65.0], [151.040695, 62.0], [153.019302, 45.0], [167.034698, 42.0], [169.014496, 46.0], [169.050705, 49.0], [171.029999, 234.0], [173.009506, 53.0], [173.045502, 999.0], [175.024902, 435.0], [183.029404, 49.0], [199.025208, 55.0], [201.040604, 58.0], [213.040298, 222.0], [225.040695, 61.0], [229.035507, 51.0], [241.035706, 57.0], [271.046112, 50.0], [273.06131, 48.0], [289.055603, 69.0], [291.071899, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 97.9729 Da; putative annotation: N/A; putative formula: C4H3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL27:scan:3063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345505", "EXTRACTSCAN": "23966", "SCANS": "23966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1319300000-5d5bfa18da6d04759c83"}, "peaks": [[78.957703, 77.0], [96.969101, 144.0], [127.050499, 45.0], [137.068497, 31.0], [145.060104, 112.0], [164.066498, 51.0], [165.065506, 51.0], [169.098206, 35.0], [181.096298, 54.0], [181.105103, 27.0], [197.082108, 187.0], [200.137207, 75.0], [229.013794, 60.0], [284.161011, 112.0], [309.155304, 187.0], [327.1297, 96.0], [327.166901, 999.0], [381.178406, 130.0], [394.177887, 53.0], [425.14859, 370.0], [425.178406, 27.0], [425.252197, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 204.1156 Da; putative annotation: N/A; putative formula: C6H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N11_neg_1:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345506", "EXTRACTSCAN": "23967", "SCANS": "23967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9833000000-e82a6a0692c1d0d0c86e"}, "peaks": [[50.686401, 176.0], [57.0336, 328.0], [59.012901, 652.0], [60.2108, 175.0], [72.992104, 400.0], [73.028503, 326.0], [75.007698, 219.0], [77.902, 215.0], [80.916397, 213.0], [83.0495, 211.0], [85.028503, 593.0], [85.065002, 170.0], [87.007797, 631.0], [87.044701, 204.0], [95.049103, 233.0], [97.028603, 313.0], [99.044197, 368.0], [101.023697, 241.0], [104.029999, 215.0], [109.028801, 220.0], [111.044296, 544.0], [113.0243, 297.0], [121.065598, 271.0], [123.0448, 294.0], [125.060501, 267.0], [126.904602, 200.0], [137.060699, 381.0], [139.039597, 215.0], [149.060394, 416.0], [151.075607, 320.0], [153.054993, 198.0], [157.193207, 170.0], [163.076004, 220.0], [165.055893, 239.0], [165.092407, 186.0], [175.112198, 191.0], [187.076706, 208.0], [201.929504, 169.0], [203.107697, 239.0], [205.086197, 227.0], [231.104904, 226.0], [247.101501, 178.0], [257.120911, 253.0], [264.929504, 256.0], [273.114288, 197.0], [275.129211, 231.0], [335.108093, 190.0], [345.135895, 228.0], [381.110291, 930.0], [381.157501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 262.1214 Da; putative annotation: N/A; putative formula: C16H22O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345507", "EXTRACTSCAN": "23968", "SCANS": "23968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7910100000-f6a4631ead67e882df39"}, "peaks": [[59.013, 684.0], [69.0336, 286.0], [71.012901, 672.0], [72.992203, 999.0], [73.028503, 914.0], [75.007797, 898.0], [81.0336, 335.0], [83.049202, 312.0], [85.028603, 727.0], [87.007797, 949.0], [87.044197, 283.0], [89.023399, 312.0], [97.028603, 429.0], [99.007797, 321.0], [99.044197, 591.0], [101.023598, 658.0], [109.028603, 556.0], [109.0653, 251.0], [111.044197, 612.0], [113.023697, 747.0], [113.059998, 261.0], [115.039101, 348.0], [117.018204, 282.0], [121.064796, 320.0], [123.043999, 393.0], [123.081001, 313.0], [125.023697, 435.0], [125.059799, 502.0], [127.039497, 353.0], [129.0186, 271.0], [135.0439, 261.0], [137.060104, 461.0], [139.039703, 301.0], [139.075104, 346.0], [151.0401, 308.0], [151.075607, 384.0], [153.054794, 270.0], [160.841202, 314.0], [162.838593, 233.0], [163.076096, 369.0], [165.055099, 314.0], [173.046097, 249.0], [177.091599, 271.0], [189.091995, 278.0], [219.914795, 872.0], [219.941101, 444.0], [279.122009, 235.0], [487.178711, 826.0], [487.212189, 873.0], [487.304413, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 94.0018 Da; putative annotation: N/A; putative formula: H2N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:1686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345508", "EXTRACTSCAN": "23969", "SCANS": "23969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4920000000-e8e03dca8dd663bebad5"}, "peaks": [[57.033199, 27.0], [59.012402, 36.0], [69.032898, 10.0], [70.028297, 12.0], [71.012199, 21.0], [78.957497, 253.0], [79.955803, 15.0], [80.9636, 17.0], [85.027901, 17.0], [87.043602, 63.0], [89.022797, 373.0], [96.007301, 13.0], [96.958603, 21.0], [96.968002, 29.0], [99.924103, 30.0], [100.038597, 16.0], [101.022797, 20.0], [109.039101, 28.0], [110.023003, 11.0], [113.022598, 52.0], [114.054298, 395.0], [115.0019, 13.0], [124.0056, 83.0], [128.033493, 123.0], [131.033203, 999.0], [132.010696, 11.0], [132.036804, 24.0], [135.054596, 19.0], [145.012299, 46.0], [148.005493, 14.0], [153.028595, 55.0], [169.044907, 10.0], [173.9608, 19.0], [181.096603, 14.0], [199.106796, 32.0], [217.027206, 113.0], [225.036499, 11.0], [225.086197, 35.0], [242.873795, 18.0], [243.024902, 69.0], [243.046494, 122.0], [243.098907, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 100.0164 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345509", "EXTRACTSCAN": "23970", "SCANS": "23970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rb-9400100000-79809935cbcf509df9b4"}, "peaks": [[56.034801, 89.0], [58.028301, 212.0], [59.012402, 645.0], [70.228996, 106.0], [71.012497, 535.0], [72.991402, 154.0], [75.007202, 182.0], [79.398102, 101.0], [85.027901, 999.0], [87.007301, 228.0], [89.022797, 195.0], [95.012299, 248.0], [99.007301, 318.0], [106.1819, 118.0], [113.022903, 775.0], [117.017799, 189.0], [154.123001, 170.0], [166.122696, 210.0], [175.022903, 109.0], [184.133606, 379.0], [254.589706, 118.0], [270.769287, 132.0], [496.225311, 851.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1128.3578 Da; putative annotation: N/A; putative formula: C54H56N12O12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1307.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200428_neg_2:scan:694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345510", "EXTRACTSCAN": "23971", "SCANS": "23971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3910000000-d9536b38b417a92cf593"}, "peaks": [[80.211502, 134.0], [85.027603, 180.0], [85.377602, 131.0], [85.429604, 150.0], [89.022903, 315.0], [89.1772, 138.0], [89.634697, 139.0], [97.028099, 398.0], [100.539703, 171.0], [101.023003, 999.0], [104.814499, 137.0], [113.023003, 499.0], [113.745201, 149.0], [116.5839, 145.0], [119.007202, 163.0], [119.0336, 250.0], [143.0336, 496.0], [161.044495, 973.0], [179.053802, 323.0], [217.485504, 141.0], [221.066895, 406.0], [1077.255493, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 620.3637 Da; putative annotation: N/A; putative formula: C29H56N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.425000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_GG7_01_8243:scan:490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345511", "EXTRACTSCAN": "23972", "SCANS": "23972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rj-0890000600-c8340b0423fb604cf3df"}, "peaks": [[71.012001, 65.0], [71.761002, 17.0], [85.024902, 30.0], [92.586502, 40.0], [101.023697, 112.0], [112.9841, 28.0], [113.020203, 141.0], [115.043404, 34.0], [119.034599, 66.0], [122.9804, 14.0], [131.031204, 81.0], [143.033096, 368.0], [145.044907, 14.0], [152.991699, 47.0], [163.059998, 597.0], [179.054794, 181.0], [205.069794, 749.0], [206.066406, 53.0], [207.078506, 48.0], [222.954102, 37.0], [240.933502, 33.0], [247.081802, 594.0], [248.048096, 45.0], [248.088303, 18.0], [265.092102, 32.0], [295.1073, 86.0], [307.104401, 30.0], [308.102112, 69.0], [326.973114, 29.0], [425.666199, 21.0], [441.976715, 26.0], [588.187073, 38.0], [591.339111, 23.0], [591.383118, 43.0], [610.167419, 19.0], [735.407104, 19.0], [736.214783, 26.0], [737.412476, 999.0], [738.415588, 68.0], [762.556274, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 132.0424 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_A2:scan:954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345512", "EXTRACTSCAN": "23973", "SCANS": "23973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9517100000-a08593bed518cf40a067"}, "peaks": [[58.807899, 120.0], [59.013199, 520.0], [64.006798, 203.0], [69.994598, 149.0], [71.013397, 278.0], [75.008202, 237.0], [89.0242, 451.0], [93.523399, 161.0], [106.385498, 165.0], [119.530701, 164.0], [123.045502, 148.0], [137.024399, 288.0], [187.0979, 358.0], [190.001801, 166.0], [275.713287, 179.0], [277.640808, 157.0], [312.100586, 266.0], [327.124786, 292.0], [344.129486, 276.0], [359.151215, 999.0], [491.19101, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 201.0292 Da; putative annotation: N/A; putative formula: C8H3N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_31_10:scan:10638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345513", "EXTRACTSCAN": "23974", "SCANS": "23974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9610000000-d8e3a55c14d755cafbd4"}, "peaks": [[57.849701, 164.0], [59.0126, 252.0], [60.6469, 181.0], [63.872799, 157.0], [71.012604, 320.0], [73.028198, 208.0], [89.0233, 443.0], [91.291496, 198.0], [96.922997, 464.0], [101.0233, 999.0], [147.009506, 200.0], [159.646698, 175.0], [161.045105, 264.0], [180.058899, 200.0], [231.456696, 240.0], [236.393906, 213.0], [358.998596, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Nitroso-6-quinolinol (delta mass: 82.1966 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta4b_3HRS_B_LIPID_023_NEG_24Mar16_Legolas_Mclass:scan:3642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345514", "EXTRACTSCAN": "23975", "SCANS": "23975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-0910000000-6354c800f8de86382764"}, "peaks": [[111.021896, 334.0], [168.211502, 204.0], [173.032898, 929.0], [179.213196, 693.0], [197.248795, 999.0], [228.239197, 487.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 329.32 Da; putative annotation: N/A; putative formula: C22H39N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-09-ESIneg_01_30833:scan:10400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345515", "EXTRACTSCAN": "23976", "SCANS": "23976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tf-0020900000-928727976ca04ad95df9"}, "peaks": [[206.058105, 882.0], [415.101288, 766.0], [472.373505, 533.0], [489.393707, 483.0], [491.380615, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 43.9901 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S43_neg_1:scan:3131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345516", "EXTRACTSCAN": "23977", "SCANS": "23977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0390000000-ef2323f92d11c034cd4c"}, "peaks": [[51.2617, 13.0], [57.0336, 15.0], [73.028702, 11.0], [79.956497, 27.0], [83.049301, 15.0], [109.065201, 11.0], [116.994904, 27.0], [117.069901, 10.0], [118.9916, 11.0], [119.0495, 17.0], [135.080093, 13.0], [137.059906, 54.0], [146.036697, 27.0], [151.075699, 12.0], [154.991898, 12.0], [161.060303, 65.0], [161.096497, 26.0], [163.039093, 17.0], [163.111893, 17.0], [177.091995, 20.0], [178.992004, 20.0], [182.987198, 29.0], [184.001694, 25.0], [184.502808, 62.0], [184.999603, 39.0], [187.148605, 13.0], [188.996902, 20.0], [189.127899, 20.0], [190.006699, 12.0], [190.026794, 550.0], [190.046402, 19.0], [203.144501, 33.0], [205.050507, 999.0], [205.066696, 30.0], [205.086502, 75.0], [205.123596, 54.0], [205.159698, 181.0], [213.019302, 10.0], [218.071594, 55.0], [220.984497, 16.0], [228.989197, 176.0], [231.138702, 24.0], [248.582108, 66.0], [248.975998, 39.0], [248.996597, 68.0], [249.040497, 293.0], [249.079102, 83.0], [249.115799, 45.0], [249.149994, 622.0], [249.182495, 25.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 1096.5483 Da; putative annotation: N/A; putative formula: C44H84N6O25)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1257.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345517", "EXTRACTSCAN": "23978", "SCANS": "23978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9610400300-a4eed46b8d9ffc46e818"}, "peaks": [[59.0131, 546.0], [71.013199, 247.0], [73.0289, 209.0], [81.042801, 68.0], [81.998299, 67.0], [83.013298, 86.0], [85.029099, 195.0], [86.000397, 73.0], [87.0084, 148.0], [89.024101, 222.0], [96.203003, 58.0], [101.024498, 155.0], [103.039803, 75.0], [113.024902, 111.0], [115.039703, 162.0], [119.034599, 183.0], [125.034698, 65.0], [130.906403, 69.0], [131.034897, 163.0], [143.034897, 297.0], [169.125, 101.0], [182.421097, 77.0], [205.071594, 192.0], [251.511597, 88.0], [369.874298, 83.0], [448.355804, 74.0], [479.249115, 999.0], [662.428406, 83.0], [713.358826, 74.0], [766.409973, 88.0], [777.340515, 595.0], [1015.823181, 83.0], [1056.219727, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 292.207 Da; putative annotation: N/A; putative formula: C17H29N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:5940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345518", "EXTRACTSCAN": "23979", "SCANS": "23979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0029000000-d959eb1595f435e61ca7"}, "peaks": [[227.146301, 38.0], [239.143402, 30.0], [271.135101, 136.0], [295.208588, 83.0], [339.197998, 999.0], [357.208893, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 326.1128 Da; putative annotation: N/A; putative formula: C15H14N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_RC11_01_8372:scan:307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345519", "EXTRACTSCAN": "23980", "SCANS": "23980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-0900000000-c9b538e534ce1f623c8e"}, "peaks": [[70.8536, 44.0], [105.068703, 24.0], [119.051201, 185.0], [121.028503, 143.0], [145.028198, 95.0], [147.045303, 999.0], [150.1595, 13.0], [161.059601, 22.0], [163.039597, 519.0], [165.056702, 36.0], [179.055099, 32.0], [190.787903, 39.0], [191.035904, 733.0], [201.053406, 35.0], [204.847595, 14.0], [311.097107, 85.0], [371.10611, 38.0], [517.137512, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 106.0413 Da; putative annotation: N/A; putative formula: CH7N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345520", "EXTRACTSCAN": "23981", "SCANS": "23981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0303-9500000000-1e667af3005df3b5a537"}, "peaks": [[55.018002, 96.0], [57.033798, 102.0], [58.005199, 15.0], [59.0103, 24.0], [59.013, 676.0], [60.0163, 16.0], [63.023201, 59.0], [65.002502, 509.0], [67.018204, 51.0], [68.997398, 71.0], [71.013199, 586.0], [72.016602, 16.0], [72.992401, 277.0], [73.028801, 25.0], [75.008202, 217.0], [79.956802, 21.0], [83.013298, 30.0], [84.021202, 29.0], [85.028999, 536.0], [87.008301, 178.0], [89.023903, 63.0], [91.018501, 797.0], [92.022003, 24.0], [92.0839, 59.0], [95.013603, 177.0], [96.959702, 79.0], [99.008499, 267.0], [103.003502, 73.0], [108.021698, 147.0], [111.008797, 129.0], [113.024498, 754.0], [114.028099, 24.0], [115.003304, 16.0], [117.019203, 94.0], [121.029503, 24.0], [123.008904, 56.0], [123.045197, 383.0], [124.016197, 31.0], [124.0485, 25.0], [129.019394, 31.0], [131.035004, 20.0], [134.037094, 24.0], [139.003799, 16.0], [139.040497, 52.0], [167.035004, 999.0], [167.071503, 32.0], [168.038605, 90.0], [175.024796, 80.0], [193.035294, 195.0], [302.055511, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 363.156 Da; putative annotation: N/A; putative formula: C14H26N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:3755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345521", "EXTRACTSCAN": "23982", "SCANS": "23982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-5951400000-40263a538660b5864aed"}, "peaks": [[59.011902, 999.0], [61.986, 333.0], [72.991096, 285.0], [85.028397, 666.0], [89.022903, 999.0], [90.998802, 285.0], [101.024597, 666.0], [113.026199, 999.0], [119.037201, 333.0], [125.026199, 285.0], [131.036697, 285.0], [141.003799, 285.0], [143.026901, 285.0], [159.031693, 666.0], [161.042496, 666.0], [179.054794, 666.0], [187.113205, 285.0], [194.037201, 285.0], [201.037094, 285.0], [202.028702, 333.0], [205.050201, 666.0], [207.043304, 333.0], [213.957306, 285.0], [230.138504, 285.0], [232.035599, 285.0], [260.024292, 285.0], [273.055695, 285.0], [279.070709, 285.0], [334.068115, 285.0], [339.098389, 285.0], [361.065399, 333.0], [362.056793, 333.0], [421.105713, 285.0], [422.086792, 285.0], [437.11969, 285.0], [464.048889, 285.0], [469.142914, 285.0], [479.066498, 285.0], [479.986694, 285.0], [497.139313, 999.0], [542.169312, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 180.0713 Da; putative annotation: N/A; putative formula: C3H13N6O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106RM_SKWD-24-1-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run935:scan:1152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345522", "EXTRACTSCAN": "23983", "SCANS": "23983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-38c8c6cfdce115d14458"}, "peaks": [[59.013199, 111.0], [60.016399, 17.0], [71.013298, 102.0], [72.016701, 19.0], [72.992599, 13.0], [89.0242, 187.0], [90.027496, 44.0], [101.024498, 99.0], [102.027901, 33.0], [113.024597, 49.0], [114.027901, 31.0], [119.035004, 102.0], [120.038002, 32.0], [143.035004, 11.0], [161.045593, 14.0], [162.032394, 118.0], [163.035706, 145.0], [177.055695, 611.0], [178.059097, 999.0], [179.056107, 25.0], [180.059402, 11.0], [358.123108, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 48.0353 Da; putative annotation: N/A; putative formula: C5H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:4647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345523", "EXTRACTSCAN": "23984", "SCANS": "23984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053u-9500000000-b7992f3edec22c8ac2f0"}, "peaks": [[42.997501, 999.0], [58.028198, 856.0], [59.007599, 999.0], [61.801399, 856.0], [71.011803, 856.0], [78.967201, 856.0], [81.028603, 856.0], [83.029503, 999.0], [83.790703, 856.0], [93.997398, 856.0], [101.031097, 856.0], [115.045898, 856.0], [116.922699, 856.0], [120.975304, 856.0], [125.018303, 856.0], [133.057098, 856.0], [136.010803, 856.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 84.9778 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2G:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345524", "EXTRACTSCAN": "23985", "SCANS": "23985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-1900000000-0965b518693cbbe7381f"}, "peaks": [[58.806499, 42.0], [67.056099, 45.0], [69.087196, 50.0], [70.029404, 70.0], [79.806396, 48.0], [86.877899, 49.0], [93.380203, 43.0], [96.008797, 220.0], [113.035202, 91.0], [113.692902, 43.0], [113.948402, 45.0], [114.018898, 150.0], [131.045593, 103.0], [155.039093, 58.0], [155.045807, 866.0], [173.056396, 999.0], [173.454895, 190.0], [173.464493, 269.0], [242.506607, 53.0], [251.636398, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MMV020321 (delta mass: 135.9665 Da; putative annotation: N/A; putative formula: C3H6P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE15:scan:5006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345525", "EXTRACTSCAN": "23986", "SCANS": "23986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y1-0239150000-3596c4fc48553ac89544"}, "peaks": [[112.985497, 240.0], [180.973099, 115.0], [248.960403, 545.0], [316.947906, 246.0], [317.098206, 352.0], [384.935089, 31.0], [385.085785, 907.0], [453.073212, 199.0], [521.210815, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 591.9188 Da; putative annotation: N/A; putative formula: C12H12N14O-1S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.941000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ph_neg:scan:10723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345526", "EXTRACTSCAN": "23987", "SCANS": "23987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k95-1190000000-6c99803b05106eb6278b"}, "peaks": [[64.003601, 19.0], [78.957298, 234.0], [80.246101, 22.0], [92.217102, 104.0], [96.967903, 77.0], [121.526199, 27.0], [152.993393, 387.0], [167.530304, 23.0], [172.827698, 32.0], [222.998093, 226.0], [223.832504, 29.0], [237.0159, 28.0], [241.008102, 847.0], [253.213196, 120.0], [254.2173, 48.0], [255.229095, 838.0], [256.233002, 55.0], [259.019012, 97.0], [281.244507, 42.0], [282.248993, 32.0], [295.258087, 95.0], [296.263214, 44.0], [297.033386, 91.0], [297.275299, 999.0], [298.279388, 77.0], [391.220612, 29.0], [433.264801, 150.0], [434.26239, 34.0], [482.741302, 34.0], [508.0448, 31.0], [595.314392, 99.0], [706.611816, 29.0], [796.341003, 38.0], [850.539429, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Aminomethyl)-7-fluoroquinolin-2-ol (delta mass: 132.1955 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:18226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345527", "EXTRACTSCAN": "23988", "SCANS": "23988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-ef9f027badef9c3f50b8"}, "peaks": [[59.0145, 18.0], [89.0065, 44.0], [90.011101, 22.0], [132.977203, 179.0], [133.976593, 50.0], [161.012207, 20.0], [163.027206, 228.0], [173.043198, 31.0], [189.042297, 166.0], [190.039505, 38.0], [191.055206, 999.0], [192.055099, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 126.0081 Da; putative annotation: N/A; putative formula: C5H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ91_neg_1:scan:4310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345528", "EXTRACTSCAN": "23989", "SCANS": "23989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-4393000000-3d699362505be1719d3a"}, "peaks": [[78.577904, 90.0], [79.798401, 93.0], [96.959099, 999.0], [99.633003, 98.0], [106.880203, 107.0], [132.529602, 91.0], [132.990097, 150.0], [154.991898, 206.0], [166.726501, 109.0], [170.987, 170.0], [190.9935, 127.0], [198.981705, 169.0], [204.989899, 133.0], [206.989594, 124.0], [210.998993, 383.0], [215.932693, 101.0], [216.989899, 160.0], [225.147293, 113.0], [225.169296, 167.0], [228.990097, 272.0], [231.0047, 325.0], [256.084503, 110.0], [265.822388, 99.0], [266.986908, 353.0], [270.979614, 109.0], [294.983704, 260.0], [314.983795, 102.0], [355.121399, 347.0], [355.192993, 290.0], [355.297699, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 212.1051 Da; putative annotation: N/A; putative formula: C6H13N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345529", "EXTRACTSCAN": "23990", "SCANS": "23990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0536-5914020000-2fc0af9f559e3c3e43dd"}, "peaks": [[54.858601, 81.0], [59.0126, 541.0], [69.7164, 425.0], [71.012299, 376.0], [78.957703, 163.0], [87.007301, 129.0], [89.023003, 159.0], [96.778099, 142.0], [101.022697, 210.0], [107.012299, 108.0], [121.027702, 111.0], [123.043404, 90.0], [125.022797, 244.0], [139.074905, 256.0], [149.022507, 170.0], [150.0298, 218.0], [156.449005, 87.0], [161.044205, 209.0], [165.054001, 178.0], [167.069702, 169.0], [169.011993, 114.0], [179.054901, 140.0], [181.049301, 176.0], [183.102203, 438.0], [183.117203, 104.0], [195.065308, 142.0], [197.118103, 140.0], [225.111404, 172.0], [271.061096, 114.0], [289.159607, 100.0], [323.097687, 254.0], [335.437592, 115.0], [341.108307, 999.0], [391.140106, 345.0], [433.111389, 307.0], [507.207092, 365.0], [543.362, 104.0], [549.667419, 95.0], [553.200317, 503.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 156.1152 Da; putative annotation: N/A; putative formula: C9H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345530", "EXTRACTSCAN": "23991", "SCANS": "23991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9726000000-8052aa6172e603bc6268"}, "peaks": [[57.0336, 103.0], [59.012901, 223.0], [69.033401, 91.0], [71.012703, 201.0], [72.992104, 549.0], [73.028397, 349.0], [75.007797, 407.0], [83.049202, 109.0], [85.028297, 325.0], [87.007698, 273.0], [87.043999, 132.0], [95.049202, 89.0], [97.028198, 171.0], [97.065102, 73.0], [99.0075, 71.0], [99.0439, 166.0], [101.0233, 178.0], [109.064499, 116.0], [111.044197, 170.0], [113.023201, 140.0], [113.059799, 74.0], [115.038696, 136.0], [117.018303, 193.0], [123.0439, 106.0], [125.023201, 64.0], [125.059799, 185.0], [127.038803, 130.0], [127.0755, 79.0], [135.044296, 74.0], [135.080902, 63.0], [137.059601, 104.0], [139.075607, 103.0], [141.054703, 116.0], [143.033798, 69.0], [153.091507, 88.0], [155.070099, 123.0], [165.091003, 99.0], [177.039993, 389.0], [211.096298, 80.0], [220.127396, 319.0], [245.126999, 74.0], [246.113007, 100.0], [261.113403, 113.0], [289.11731, 218.0], [297.098297, 134.0], [303.165192, 64.0], [315.106293, 77.0], [315.143188, 207.0], [333.112213, 891.0], [333.1539, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamylglutamine (delta mass: 111.0325 Da; putative annotation: PYROGLUTAMIC ACID; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:1045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345531", "EXTRACTSCAN": "23992", "SCANS": "23992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1932000000-3ff833c22e834b20c034"}, "peaks": [[73.736504, 24.0], [74.155403, 23.0], [82.030296, 165.0], [84.046303, 42.0], [86.198601, 21.0], [98.6138, 22.0], [112.041702, 52.0], [127.051697, 233.0], [128.035995, 999.0], [128.0457, 33.0], [139.236404, 26.0], [145.061707, 227.0], [149.318893, 23.0], [151.087296, 27.0], [158.3629, 24.0], [171.076096, 49.0], [185.0923, 24.0], [187.107407, 47.0], [194.092102, 113.0], [212.102997, 103.0], [229.120102, 56.0], [238.083496, 216.0], [239.067398, 151.0], [256.094299, 38.0], [259.129303, 53.0], [273.005096, 27.0], [339.836212, 24.0], [340.608887, 24.0], [349.161102, 91.0], [367.126007, 257.0], [378.91571, 28.0], [385.137695, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 262.2296 Da; putative annotation: Massbank:EQ331653 Linoleic acid|(9Z,12Z)-octadeca-9,12-dienoic acid; putative formula: C18H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:6263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345532", "EXTRACTSCAN": "23993", "SCANS": "23993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9550300000-957cdeead0d1b365485a"}, "peaks": [[50.646702, 65.0], [50.822601, 72.0], [51.845402, 82.0], [53.611198, 66.0], [59.012402, 178.0], [68.343903, 72.0], [71.012497, 149.0], [75.007202, 207.0], [75.624603, 81.0], [85.027802, 304.0], [88.397003, 72.0], [93.146599, 63.0], [94.137497, 85.0], [98.322098, 73.0], [99.9245, 78.0], [111.007301, 77.0], [115.919403, 132.0], [129.0177, 144.0], [136.0327, 77.0], [177.038803, 194.0], [179.033493, 185.0], [185.192993, 69.0], [195.413605, 91.0], [279.232391, 999.0], [292.216705, 82.0], [357.327301, 83.0], [457.286804, 238.0], [457.346497, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 172.0553 Da; putative annotation: N/A; putative formula: C10H9N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_1:scan:877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345533", "EXTRACTSCAN": "23994", "SCANS": "23994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-6933000000-45a5cdaa44dc498769e7"}, "peaks": [[59.014301, 878.0], [71.016701, 423.0], [81.032898, 75.0], [83.0504, 76.0], [85.0327, 154.0], [87.010002, 104.0], [89.026604, 316.0], [115.019798, 807.0], [127.020302, 188.0], [127.0401, 251.0], [129.055603, 63.0], [156.996994, 70.0], [157.048294, 314.0], [171.008896, 73.0], [171.047699, 292.0], [174.987503, 74.0], [175.042206, 148.0], [187.041504, 381.0], [189.057297, 115.0], [247.062607, 394.0], [261.071503, 721.0], [321.099792, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 220.1103 Da; putative annotation: N/A; putative formula: C13H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345534", "EXTRACTSCAN": "23995", "SCANS": "23995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9173000000-a88d95794ca0fb8f0c38"}, "peaks": [[57.033501, 160.0], [59.012901, 301.0], [61.009602, 143.0], [65.991203, 119.0], [69.033501, 115.0], [72.992302, 253.0], [73.028702, 348.0], [87.007599, 306.0], [97.028603, 149.0], [167.6745, 136.0], [189.092102, 182.0], [219.010803, 999.0], [219.036606, 318.0], [219.103699, 239.0], [303.146088, 228.0], [397.148285, 598.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 220.1103 Da; putative annotation: N/A; putative formula: C13H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345535", "EXTRACTSCAN": "23996", "SCANS": "23996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-8910100000-e3489740fcd29ea8c8c6"}, "peaks": [[57.033798, 327.0], [59.013, 521.0], [69.033798, 218.0], [71.012901, 360.0], [72.992203, 999.0], [73.028503, 771.0], [75.007896, 584.0], [81.033699, 212.0], [83.0494, 213.0], [85.028503, 433.0], [87.007896, 549.0], [87.044296, 232.0], [97.028503, 495.0], [99.007896, 268.0], [99.044296, 471.0], [101.023697, 443.0], [107.0494, 292.0], [109.028603, 314.0], [111.007797, 318.0], [111.044296, 243.0], [113.023598, 374.0], [115.039299, 257.0], [121.064301, 205.0], [123.044296, 401.0], [125.0233, 305.0], [125.060402, 246.0], [137.060104, 342.0], [139.039307, 226.0], [139.074905, 219.0], [141.055099, 227.0], [151.038605, 180.0], [151.074997, 187.0], [153.054901, 295.0], [161.060196, 274.0], [162.838303, 205.0], [163.075897, 369.0], [165.055298, 263.0], [167.070999, 219.0], [177.091995, 213.0], [179.070999, 180.0], [191.070801, 195.0], [205.085297, 214.0], [219.103302, 211.0], [220.607193, 195.0], [220.633499, 436.0], [223.097305, 184.0], [233.082901, 251.0], [421.152588, 184.0], [425.150085, 206.0], [457.175598, 995.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 33.0101 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:10543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345536", "EXTRACTSCAN": "23997", "SCANS": "23997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8960000000-bbae3b8104987fa9ce59"}, "peaks": [[50.017502, 404.0], [52.873901, 360.0], [59.013, 836.0], [71.012604, 436.0], [89.023598, 972.0], [101.023201, 422.0], [116.928101, 586.0], [119.033798, 442.0], [163.060898, 779.0], [165.590698, 375.0], [180.940704, 480.0], [207.087204, 999.0], [209.155396, 502.0], [253.143906, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Ser (delta mass: 87.0322 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:6962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345537", "EXTRACTSCAN": "23998", "SCANS": "23998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9200000000-2c4300a5875bdda2418d"}, "peaks": [[72.008797, 131.0], [72.009102, 123.0], [73.040199, 180.0], [73.040497, 240.0], [73.040802, 188.0], [74.023903, 206.0], [74.0243, 386.0], [74.024597, 556.0], [74.024902, 496.0], [74.0252, 300.0], [74.025497, 120.0], [83.024399, 116.0], [83.024696, 202.0], [83.025101, 266.0], [83.025398, 210.0], [83.025803, 121.0], [87.055298, 199.0], [87.055702, 508.0], [87.056099, 846.0], [87.056503, 999.0], [87.0569, 712.0], [87.057297, 385.0], [99.055, 125.0], [99.055496, 379.0], [99.055901, 647.0], [99.056396, 834.0], [99.0569, 645.0], [99.057297, 374.0], [99.0578, 119.0], [104.034302, 163.0], [104.034798, 289.0], [104.035301, 388.0], [104.035797, 310.0], [104.036301, 182.0], [113.034599, 142.0], [113.035202, 232.0], [113.035797, 254.0], [113.036301, 171.0], [143.046204, 129.0], [144.077103, 115.0], [144.078003, 161.0], [144.078796, 134.0], [156.077698, 129.0], [156.078705, 116.0], [218.075806, 119.0], [218.077301, 204.0], [218.078796, 247.0], [218.080399, 176.0], [248.088303, 135.0], [248.090195, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 282.0165 Da; putative annotation: N/A; putative formula: C15H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:5922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345538", "EXTRACTSCAN": "23999", "SCANS": "23999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0439303300-a1fbf51a886511bd0f3f"}, "peaks": [[101.021896, 333.0], [113.018898, 285.0], [143.986694, 333.0], [172.952805, 285.0], [179.058701, 666.0], [182.0233, 285.0], [183.014404, 285.0], [194.2155, 285.0], [195.052704, 285.0], [202.970703, 285.0], [226.845901, 285.0], [227.030106, 285.0], [239.904404, 285.0], [255.051407, 285.0], [259.026001, 666.0], [281.001495, 333.0], [293.005188, 285.0], [300.049896, 285.0], [301.046387, 285.0], [302.897491, 285.0], [303.076111, 285.0], [323.000488, 333.0], [346.943298, 285.0], [347.844391, 285.0], [353.027191, 666.0], [360.979889, 285.0], [362.840698, 285.0], [366.985809, 285.0], [371.019104, 333.0], [377.0802, 666.0], [378.076996, 285.0], [382.843994, 333.0], [383.036499, 666.0], [395.038696, 285.0], [402.002014, 285.0], [425.051392, 666.0], [443.060303, 999.0], [460.257202, 285.0], [503.129608, 333.0], [503.911713, 333.0], [605.130188, 333.0], [623.114502, 666.0], [665.013123, 333.0], [665.13269, 999.0], [671.024597, 333.0], [707.15332, 333.0], [724.99762, 333.0], [725.167908, 666.0], [785.136292, 666.0], [785.30957, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 472.3027 Da; putative annotation: N/A; putative formula: C30H40N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:6480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345539", "EXTRACTSCAN": "24000", "SCANS": "24000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-4910000000-2941ff06fd46054b72e1"}, "peaks": [[59.012501, 380.0], [61.9869, 89.0], [71.012299, 200.0], [72.991699, 119.0], [73.028, 250.0], [75.128799, 51.0], [77.118599, 46.0], [85.028099, 139.0], [87.007103, 149.0], [87.043602, 72.0], [89.022903, 137.0], [91.797798, 108.0], [101.023003, 153.0], [102.219597, 53.0], [103.038803, 156.0], [104.9664, 48.0], [113.022697, 52.0], [115.038498, 131.0], [116.927696, 92.0], [119.033699, 71.0], [121.712502, 64.0], [128.236801, 56.0], [131.033798, 383.0], [135.043594, 201.0], [141.090897, 999.0], [143.033493, 383.0], [145.0495, 123.0], [150.482605, 52.0], [151.039001, 59.0], [162.065598, 65.0], [163.060303, 197.0], [179.034393, 64.0], [205.054703, 52.0], [205.070908, 325.0], [230.096207, 49.0], [239.397903, 57.0], [387.372101, 47.0], [418.799713, 65.0], [451.217407, 71.0], [601.496521, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 152.0843 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S43_neg_2:scan:665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345540", "EXTRACTSCAN": "24001", "SCANS": "24001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-9642000000-1d3214a74128b2d265d8"}, "peaks": [[59.012901, 518.0], [66.040199, 168.0], [66.4599, 147.0], [71.012802, 354.0], [72.282402, 151.0], [72.991898, 265.0], [73.028297, 333.0], [76.957199, 196.0], [80.964203, 232.0], [83.012604, 148.0], [83.049301, 173.0], [83.187103, 178.0], [85.028603, 419.0], [87.007896, 470.0], [87.044197, 199.0], [95.118698, 157.0], [97.028603, 261.0], [99.007599, 337.0], [99.0438, 221.0], [101.022797, 180.0], [109.028099, 192.0], [110.327904, 167.0], [111.044403, 397.0], [113.023499, 294.0], [123.044502, 221.0], [127.039902, 236.0], [136.9077, 153.0], [137.060104, 354.0], [139.075699, 190.0], [141.054596, 185.0], [151.075607, 212.0], [153.055893, 234.0], [167.070999, 168.0], [189.0914, 196.0], [207.481598, 172.0], [218.4422, 999.0], [235.095093, 190.0], [261.078186, 214.0], [297.098999, 329.0], [297.134491, 378.0], [299.10141, 166.0], [303.163696, 273.0], [343.100189, 529.0], [343.139404, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 222.1619 Da; putative annotation: N/A; putative formula: C14H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:1567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345541", "EXTRACTSCAN": "24002", "SCANS": "24002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-7900000000-aea323bc95073922b693"}, "peaks": [[57.0345, 300.0], [59.013699, 893.0], [65.085503, 132.0], [65.300301, 110.0], [68.583199, 135.0], [69.034599, 213.0], [71.013702, 533.0], [73.029404, 365.0], [74.850403, 131.0], [76.2286, 134.0], [77.795799, 113.0], [78.701302, 117.0], [82.9814, 133.0], [83.050201, 449.0], [85.029198, 156.0], [95.050201, 339.0], [99.044998, 264.0], [109.065804, 999.0], [110.069199, 267.0], [111.045097, 361.0], [111.081497, 207.0], [115.040001, 385.0], [116.928398, 110.0], [121.065598, 352.0], [122.069397, 155.0], [127.040001, 125.0], [129.055695, 134.0], [129.091904, 136.0], [145.050598, 752.0], [149.097198, 246.0], [150.100494, 143.0], [150.674301, 151.0], [151.076904, 116.0], [153.055206, 124.0], [155.071106, 189.0], [163.911194, 131.0], [194.090393, 143.0], [195.091995, 190.0], [229.107407, 128.0], [230.111893, 132.0], [231.112701, 187.0], [329.062714, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 208.0886 Da; putative annotation: N/A; putative formula: C10H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345542", "EXTRACTSCAN": "24003", "SCANS": "24003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0551-9331000000-4e9eb018c3da8f7e77f1"}, "peaks": [[59.012199, 654.0], [63.399101, 155.0], [66.098801, 175.0], [71.0121, 497.0], [74.486397, 177.0], [80.079697, 167.0], [88.917397, 173.0], [89.023003, 999.0], [89.566399, 195.0], [96.924698, 192.0], [99.244904, 204.0], [113.023399, 220.0], [116.847603, 243.0], [149.966507, 191.0], [175.096893, 574.0], [180.608505, 220.0], [216.687805, 197.0], [223.126205, 182.0], [224.148605, 187.0], [227.210602, 216.0], [230.633301, 219.0], [236.482803, 208.0], [341.101196, 334.0], [399.145905, 319.0], [549.194397, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 168.9925 Da; putative annotation: N/A; putative formula: C6H4NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:2583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345543", "EXTRACTSCAN": "24004", "SCANS": "24004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9570000000-c24bd870b28730a2e417"}, "peaks": [[58.4827, 595.0], [60.491402, 414.0], [61.9884, 803.0], [97.281898, 454.0], [110.025299, 512.0], [131.569595, 471.0], [152.862701, 486.0], [235.003296, 999.0], [239.224197, 519.0], [277.230103, 475.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 532.3538 Da; putative annotation: N/A; putative formula: C29H57O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2go_neg:scan:7350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345544", "EXTRACTSCAN": "24005", "SCANS": "24005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9703000000-21d32ced065eece52dbb"}, "peaks": [[50.9375, 73.0], [55.4016, 76.0], [61.422501, 73.0], [73.028, 999.0], [87.007301, 406.0], [89.023003, 180.0], [92.217903, 267.0], [95.731499, 89.0], [101.023201, 218.0], [105.873497, 91.0], [113.022797, 255.0], [119.033302, 180.0], [120.383797, 95.0], [125.022598, 96.0], [143.032898, 314.0], [161.042496, 224.0], [171.705505, 138.0], [193.751007, 90.0], [323.094513, 459.0], [341.301086, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 224.0685 Da; putative annotation: N/A; putative formula: C11H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345545", "EXTRACTSCAN": "24006", "SCANS": "24006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052g-3952000000-c1ec7e5240c16f82cbba"}, "peaks": [[59.0126, 379.0], [71.012604, 144.0], [72.991898, 20.0], [73.028198, 25.0], [85.028198, 85.0], [87.007401, 20.0], [89.0233, 152.0], [93.033203, 77.0], [96.958801, 20.0], [99.9245, 28.0], [101.0233, 174.0], [104.926804, 19.0], [113.023399, 101.0], [119.033699, 75.0], [119.049103, 26.0], [130.085999, 81.0], [135.007599, 53.0], [137.022903, 47.0], [145.028, 56.0], [147.043793, 109.0], [151.002304, 60.0], [151.038605, 24.0], [153.018204, 46.0], [161.044998, 23.0], [163.002899, 157.0], [163.0392, 27.0], [163.075394, 28.0], [164.070694, 22.0], [165.055099, 96.0], [166.025803, 76.0], [167.033798, 52.0], [179.106705, 27.0], [181.049805, 123.0], [193.050095, 999.0], [193.068405, 46.0], [205.050201, 127.0], [223.061295, 308.0], [228.980194, 140.0], [255.066696, 187.0], [257.045197, 28.0], [269.045288, 21.0], [271.062012, 91.0], [283.06189, 26.0], [299.092712, 745.0], [311.091797, 61.0], [329.103699, 246.0], [338.197906, 206.0], [339.199005, 27.0], [375.015991, 47.0], [417.212402, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 584.2336 Da; putative annotation: N/A; putative formula: C36H41OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S67_neg_2:scan:562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345546", "EXTRACTSCAN": "24007", "SCANS": "24007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9221020000-7473cc919dc971add86d"}, "peaks": [[59.0131, 917.0], [64.833099, 159.0], [71.013, 486.0], [74.086304, 149.0], [74.649399, 179.0], [83.012703, 473.0], [85.028397, 952.0], [87.059799, 185.0], [89.023903, 160.0], [101.023804, 222.0], [109.028503, 182.0], [115.039597, 247.0], [133.050201, 213.0], [173.433807, 170.0], [220.664505, 319.0], [220.687195, 398.0], [261.097504, 330.0], [303.161102, 215.0], [330.189606, 179.0], [362.575714, 182.0], [511.203613, 999.0], [675.243774, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 146.0421 Da; putative annotation: N/A; putative formula: C6H12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:2787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345547", "EXTRACTSCAN": "24008", "SCANS": "24008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xs-3930200000-fbedcda58553a81f74d7"}, "peaks": [[50.359299, 21.0], [58.005501, 25.0], [59.013302, 168.0], [68.104797, 24.0], [71.013496, 195.0], [72.992699, 66.0], [74.708801, 25.0], [85.029198, 264.0], [87.008499, 40.0], [89.024101, 267.0], [89.504501, 28.0], [90.777298, 21.0], [95.309998, 25.0], [101.024399, 167.0], [103.0401, 382.0], [113.024498, 122.0], [117.0345, 151.0], [119.035004, 96.0], [119.050201, 413.0], [120.936699, 24.0], [121.029503, 52.0], [129.973999, 26.0], [133.065796, 97.0], [140.862701, 24.0], [145.029495, 787.0], [148.052902, 50.0], [161.024796, 39.0], [161.046799, 48.0], [161.060898, 201.0], [162.032501, 37.0], [163.040298, 325.0], [177.056107, 66.0], [179.056, 124.0], [180.042999, 51.0], [193.064301, 27.0], [205.049805, 62.0], [235.060394, 33.0], [246.107803, 27.0], [259.058594, 25.0], [265.06601, 60.0], [265.092896, 999.0], [357.119812, 60.0], [411.130096, 946.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 306.1106 Da; putative annotation: N/A; putative formula: C16H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345548", "EXTRACTSCAN": "24009", "SCANS": "24009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9740100000-92eed683e3ba38a2ae1d"}, "peaks": [[51.3689, 185.0], [57.0336, 324.0], [59.012798, 796.0], [60.673199, 175.0], [71.012703, 292.0], [72.992203, 809.0], [73.028503, 573.0], [74.341904, 201.0], [75.007797, 263.0], [81.033997, 270.0], [83.049004, 201.0], [85.028297, 314.0], [87.007797, 612.0], [97.028603, 337.0], [99.044296, 325.0], [109.028702, 189.0], [111.044502, 292.0], [112.984802, 286.0], [113.023804, 248.0], [113.059097, 201.0], [125.060204, 248.0], [127.039597, 181.0], [137.059692, 221.0], [139.038406, 248.0], [147.080994, 233.0], [151.075394, 238.0], [153.054993, 244.0], [160.840607, 284.0], [165.054092, 269.0], [175.075897, 223.0], [177.054901, 268.0], [185.096405, 262.0], [189.054306, 204.0], [191.070496, 265.0], [201.054001, 207.0], [203.070007, 188.0], [219.907593, 448.0], [219.933899, 999.0], [227.107803, 223.0], [231.103607, 197.0], [245.119003, 292.0], [247.059906, 205.0], [249.076202, 191.0], [323.112793, 224.0], [425.090088, 210.0], [456.055786, 200.0], [483.173187, 695.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 27.9578 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:27_st2a_1h:scan:4437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345549", "EXTRACTSCAN": "24010", "SCANS": "24010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-82569f9ab2f5302f8fa5"}, "peaks": [[59.012699, 108.0], [68.293999, 13.0], [71.012703, 235.0], [72.995399, 36.0], [73.026901, 19.0], [73.028503, 288.0], [74.989601, 19.0], [75.007698, 17.0], [79.217499, 12.0], [85.028503, 70.0], [87.007797, 15.0], [88.990097, 58.0], [89.023201, 19.0], [91.737999, 14.0], [99.0439, 16.0], [101.023201, 28.0], [102.987396, 34.0], [103.988098, 14.0], [104.985199, 591.0], [104.9916, 26.0], [105.052803, 15.0], [105.572701, 13.0], [113.023201, 15.0], [115.002602, 196.0], [115.038696, 24.0], [129.403107, 13.0], [130.313004, 12.0], [130.982697, 31.0], [131.033707, 33.0], [131.983093, 17.0], [132.039597, 46.0], [132.0439, 35.0], [132.980392, 999.0], [132.985794, 87.0], [133.047897, 263.0], [134.034805, 21.0], [137.882904, 13.0], [143.114502, 16.0], [145.031296, 82.0], [149.042801, 52.0], [159.027603, 71.0], [160.840698, 29.0], [160.8918, 16.0], [160.975098, 38.0], [161.0233, 16.0], [161.035004, 21.0], [161.037201, 23.0], [161.043106, 518.0], [161.0811, 28.0], [161.096497, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE (delta mass: 92.0108 Da; putative annotation: N/A; putative formula: C2H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345550", "EXTRACTSCAN": "24011", "SCANS": "24011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6900000000-a27d3a169a289d64701b"}, "peaks": [[56.013901, 52.0], [59.013599, 72.0], [68.412903, 56.0], [71.013199, 93.0], [72.992302, 174.0], [73.028999, 76.0], [74.3591, 50.0], [74.990196, 226.0], [85.0289, 117.0], [87.007896, 533.0], [96.969002, 63.0], [99.008102, 134.0], [123.695099, 66.0], [151.007004, 75.0], [161.044296, 365.0], [165.020706, 61.0], [173.527496, 101.0], [173.545105, 999.0], [179.055099, 471.0], [271.048615, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 192.0787 Da; putative annotation: N/A; putative formula: C11H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345551", "EXTRACTSCAN": "24012", "SCANS": "24012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8901000000-0f930f5b6bf7c76ab4c7"}, "peaks": [[57.033501, 553.0], [59.012901, 471.0], [59.602901, 206.0], [71.012703, 383.0], [72.992203, 938.0], [73.028397, 999.0], [75.007797, 449.0], [81.033096, 255.0], [83.0131, 218.0], [83.048798, 213.0], [85.028702, 476.0], [87.007797, 557.0], [87.043999, 332.0], [87.542397, 196.0], [97.028397, 426.0], [97.064903, 193.0], [99.007797, 226.0], [99.044701, 253.0], [101.023499, 415.0], [109.028801, 265.0], [109.064903, 250.0], [111.008003, 358.0], [111.044296, 453.0], [113.023598, 267.0], [113.059898, 262.0], [115.039299, 233.0], [121.064903, 205.0], [123.044098, 418.0], [125.059998, 339.0], [135.080795, 229.0], [137.059998, 365.0], [139.039703, 228.0], [139.075699, 313.0], [141.055206, 298.0], [149.059799, 216.0], [149.096603, 223.0], [151.038498, 251.0], [151.075394, 230.0], [153.054993, 289.0], [163.721893, 193.0], [165.054306, 326.0], [167.070206, 250.0], [177.090607, 197.0], [179.070694, 263.0], [181.0867, 244.0], [191.071396, 267.0], [191.1082, 246.0], [201.882599, 193.0], [341.126099, 341.0], [373.154907, 906.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 197.9551 Da; putative annotation: N/A; putative formula: C6H2N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345552", "EXTRACTSCAN": "24013", "SCANS": "24013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3901000000-3836b77b32750f6df75b"}, "peaks": [[52.6689, 16.0], [59.012501, 101.0], [61.987, 172.0], [71.012398, 73.0], [75.007401, 63.0], [78.366798, 15.0], [85.028099, 19.0], [85.172096, 16.0], [87.0075, 68.0], [89.023102, 108.0], [92.177597, 33.0], [101.022903, 53.0], [104.516899, 16.0], [104.818199, 17.0], [112.984299, 999.0], [113.022697, 22.0], [113.988098, 25.0], [119.033798, 38.0], [120.354698, 16.0], [120.926804, 27.0], [128.958496, 35.0], [129.017899, 44.0], [129.975006, 42.0], [130.981094, 23.0], [158.978607, 25.0], [174.9561, 31.0], [181.072205, 26.0], [195.050903, 163.0], [196.053299, 43.0], [196.946701, 26.0], [288.936707, 27.0], [343.124115, 277.0], [344.128387, 36.0], [365.096405, 33.0], [400.066315, 19.0], [411.108612, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoetharine (delta mass: 58.0151 Da; putative annotation: N/A; putative formula: CH2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083533:OMICS_MHAE001_icMERS_24HRS_2_Lipid_047_NEG_14May17_Polaroid_HSST-T3-A923:scan:76", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345553", "EXTRACTSCAN": "24014", "SCANS": "24014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-0290000000-1d757c62ac5a810118ce"}, "peaks": [[151.111496, 577.0], [176.092606, 695.0], [209.100494, 778.0], [233.191299, 363.0], [238.145493, 999.0], [251.294098, 343.0], [254.103302, 371.0], [269.291992, 731.0], [278.172607, 953.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 163.0524 Da; putative annotation: N/A; putative formula: C3H9N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345554", "EXTRACTSCAN": "24015", "SCANS": "24015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0900000000-a7986fcf297074a79bdd"}, "peaks": [[61.189999, 10.0], [61.9884, 27.0], [65.297501, 10.0], [70.180298, 10.0], [105.7817, 10.0], [134.061401, 277.0], [134.066803, 20.0], [134.263199, 10.0], [135.064697, 194.0], [136.068405, 60.0], [142.713593, 11.0], [149.910995, 11.0], [172.291397, 10.0], [178.0513, 999.0], [178.927994, 14.0], [179.054703, 926.0], [180.056503, 692.0], [191.397903, 11.0], [200.948807, 11.0], [207.626694, 10.0], [208.320602, 10.0], [221.836395, 21.0], [224.834503, 14.0], [285.395111, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 544.305 Da; putative annotation: N/A; putative formula: C32H40N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8254:scan:441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345555", "EXTRACTSCAN": "24016", "SCANS": "24016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0610002090-708ce359c812de66ea92"}, "peaks": [[71.015701, 46.0], [83.013397, 102.0], [89.024597, 64.0], [96.959, 28.0], [101.024803, 283.0], [113.024498, 275.0], [119.035797, 107.0], [119.3741, 26.0], [125.024902, 158.0], [143.035507, 163.0], [145.051895, 52.0], [147.079407, 24.0], [149.045898, 53.0], [159.029404, 87.0], [161.046005, 791.0], [162.049103, 56.0], [163.040802, 29.0], [179.0569, 77.0], [180.057297, 30.0], [193.065506, 27.0], [200.942703, 31.0], [219.137207, 24.0], [221.072495, 161.0], [222.066895, 44.0], [233.059601, 38.0], [245.066605, 54.0], [254.750595, 27.0], [263.074005, 215.0], [323.098114, 246.0], [351.191986, 46.0], [385.699493, 24.0], [397.115387, 27.0], [442.015991, 28.0], [490.047607, 24.0], [496.277191, 28.0], [513.2854, 89.0], [514.290283, 55.0], [515.299927, 145.0], [612.305298, 34.0], [675.34259, 258.0], [676.347595, 254.0], [677.355408, 359.0], [811.327881, 29.0], [837.389404, 889.0], [838.397705, 857.0], [839.40448, 999.0], [839.518372, 37.0], [840.410522, 200.0], [883.418213, 35.0], [885.41803, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 160.037 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:10033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345556", "EXTRACTSCAN": "24017", "SCANS": "24017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-4839000000-11ba3735850321f78699"}, "peaks": [[54.8936, 58.0], [59.013, 330.0], [64.129601, 60.0], [68.949997, 62.0], [71.013199, 183.0], [71.7808, 62.0], [73.028999, 65.0], [83.049698, 177.0], [89.024002, 176.0], [96.881897, 59.0], [101.024002, 95.0], [108.855103, 59.0], [109.741402, 63.0], [113.024399, 72.0], [115.624802, 69.0], [119.049797, 67.0], [123.500801, 69.0], [128.9189, 63.0], [129.518906, 73.0], [140.026398, 68.0], [149.024506, 91.0], [150.031799, 477.0], [150.673706, 68.0], [162.865997, 63.0], [165.055801, 206.0], [169.014297, 196.0], [172.774597, 60.0], [173.756805, 82.0], [174.4888, 68.0], [175.473602, 73.0], [177.019196, 82.0], [179.990204, 58.0], [189.091995, 262.0], [200.313705, 64.0], [201.055603, 152.0], [207.1026, 164.0], [218.059204, 118.0], [232.370804, 81.0], [248.725906, 66.0], [266.247009, 69.0], [295.134094, 196.0], [298.524597, 84.0], [302.7117, 83.0], [324.100311, 713.0], [325.104797, 186.0], [329.139404, 347.0], [339.123688, 999.0], [340.127289, 278.0], [359.312592, 69.0], [489.175507, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 164.0321 Da; putative annotation: N/A; putative formula: C5H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345557", "EXTRACTSCAN": "24018", "SCANS": "24018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3904000000-1d03d843dec882569f02"}, "peaks": [[71.012299, 125.0], [73.027901, 68.0], [83.012199, 40.0], [85.028297, 224.0], [87.007301, 96.0], [89.023003, 190.0], [97.028198, 87.0], [101.023003, 81.0], [131.033707, 175.0], [159.720993, 40.0], [161.044403, 697.0], [163.023407, 91.0], [173.223297, 38.0], [179.055298, 999.0], [252.469604, 34.0], [307.067902, 108.0], [316.356598, 34.0], [325.077911, 917.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 278.1117 Da; putative annotation: N/A; putative formula: C13H19N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345558", "EXTRACTSCAN": "24019", "SCANS": "24019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0930000000-7928d31c48a9da678738"}, "peaks": [[59.013599, 16.0], [59.0224, 25.0], [74.996498, 11.0], [80.964996, 18.0], [89.0242, 12.0], [99.925903, 37.0], [100.9338, 380.0], [100.937599, 11.0], [101.933899, 42.0], [105.019096, 44.0], [114.055801, 14.0], [115.920898, 999.0], [116.920998, 120.0], [116.928299, 227.0], [117.929001, 15.0], [130.019394, 21.0], [131.016403, 61.0], [132.923401, 12.0], [142.943604, 24.0], [144.066605, 20.0], [146.050797, 65.0], [147.046997, 14.0], [166.054504, 35.0], [170.939194, 16.0], [172.954193, 12.0], [173.026306, 13.0], [184.954102, 30.0], [190.117599, 17.0], [196.954895, 35.0], [196.984695, 27.0], [198.056107, 28.0], [202.039597, 19.0], [203.036102, 115.0], [208.089996, 17.0], [212.522995, 27.0], [212.534607, 14.0], [226.964493, 87.0], [228.032898, 11.0], [241.038696, 22.0], [244.975098, 152.0], [245.976303, 21.0], [262.059906, 54.0], [262.07489, 51.0], [262.144897, 12.0], [262.985413, 88.0], [263.058685, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1120.7164 Da; putative annotation: N/A; putative formula: C61H92N12O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1299.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:540_SFG-WM_n:scan:4617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345559", "EXTRACTSCAN": "24020", "SCANS": "24020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2902000101-e4bc3a8867d91b8fd887"}, "peaks": [[85.028297, 250.0], [89.023499, 397.0], [100.0392, 210.0], [101.023003, 554.0], [113.023697, 999.0], [119.034203, 370.0], [143.034393, 241.0], [161.044403, 502.0], [179.054993, 302.0], [271.189514, 216.0], [305.052307, 812.0], [403.660797, 190.0], [564.52832, 251.0], [714.746704, 287.0], [747.847717, 220.0], [932.534302, 268.0], [969.927612, 254.0], [1075.32251, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dobutamine (delta mass: 358.2353 Da; putative annotation: N/A; putative formula: C19H34O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_12:scan:22567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345560", "EXTRACTSCAN": "24021", "SCANS": "24021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0001911000-0280a45091061f9192c4"}, "peaks": [[357.224213, 728.0], [366.216797, 636.0], [480.293488, 195.0], [480.293488, 319.0], [480.296997, 356.0], [480.296997, 416.0], [480.296997, 626.0], [480.296997, 999.0], [480.300415, 508.0], [480.300415, 663.0], [481.094696, 54.0], [481.293304, 810.0], [481.300293, 713.0], [482.576904, 130.0], [499.304688, 464.0], [522.346008, 340.0], [523.344971, 237.0], [523.348572, 200.0], [612.388916, 459.0], [615.648621, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 120.0575 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301330_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_No-Blank_Neg:scan:659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345561", "EXTRACTSCAN": "24022", "SCANS": "24022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9700200000-324e6ab6422aeae42db4"}, "peaks": [[57.033401, 237.0], [59.012798, 418.0], [71.012802, 268.0], [72.992203, 625.0], [73.028397, 351.0], [75.007797, 177.0], [79.956398, 450.0], [80.964203, 749.0], [83.049103, 156.0], [85.028397, 313.0], [87.007797, 633.0], [87.044197, 221.0], [95.049202, 166.0], [96.959198, 349.0], [97.028397, 266.0], [97.064903, 157.0], [99.007698, 279.0], [99.044403, 217.0], [101.023598, 174.0], [109.065002, 210.0], [111.007797, 261.0], [111.044197, 286.0], [113.023399, 402.0], [115.002899, 150.0], [117.0186, 146.0], [121.065002, 282.0], [123.044296, 252.0], [125.023697, 243.0], [125.059601, 331.0], [127.038902, 234.0], [133.064606, 145.0], [135.044006, 145.0], [135.080902, 248.0], [137.059906, 212.0], [139.039093, 165.0], [149.059692, 238.0], [151.039398, 152.0], [151.075302, 149.0], [153.054794, 145.0], [157.0504, 160.0], [161.095505, 150.0], [163.0755, 164.0], [179.069199, 156.0], [191.069901, 151.0], [219.502197, 203.0], [219.528198, 411.0], [357.139893, 198.0], [445.123688, 209.0], [471.091614, 189.0], [489.103607, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 109.961 Da; putative annotation: N/A; putative formula: H2N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3B:scan:7998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345562", "EXTRACTSCAN": "24023", "SCANS": "24023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dj-3910000000-7bb42948dced8e407d91"}, "peaks": [[65.374298, 359.0], [69.533096, 333.0], [74.383598, 310.0], [78.047501, 359.0], [83.631203, 293.0], [96.940598, 313.0], [104.634102, 329.0], [106.609001, 317.0], [108.045799, 394.0], [134.432404, 328.0], [145.286804, 430.0], [149.803802, 364.0], [149.998199, 315.0], [173.463806, 602.0], [174.991898, 664.0], [175.995407, 999.0], [218.005997, 853.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 573.6081 Da; putative annotation: N/A; putative formula: C37H75N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.675000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P65:scan:22240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345563", "EXTRACTSCAN": "24024", "SCANS": "24024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0300009200-7903d3d3665dc4fda216"}, "peaks": [[150.054504, 999.0], [232.903107, 116.0], [695.617004, 116.0], [695.629517, 418.0], [695.637878, 848.0], [696.489014, 453.0], [696.509888, 488.0], [696.656677, 488.0], [741.524719, 279.0], [741.69342, 360.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 276.1937 Da; putative annotation: N/A; putative formula: C14H28O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:9564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345564", "EXTRACTSCAN": "24025", "SCANS": "24025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2g-9813000000-951aeffd6778cc3fff2b"}, "peaks": [[57.269901, 430.0], [57.616798, 399.0], [58.2887, 322.0], [59.013199, 523.0], [63.4608, 320.0], [71.013298, 565.0], [72.678802, 339.0], [73.028999, 597.0], [74.433098, 352.0], [85.029198, 445.0], [89.0243, 428.0], [96.797302, 462.0], [97.473503, 435.0], [98.245903, 464.0], [101.024399, 896.0], [108.538803, 438.0], [112.8022, 407.0], [113.024696, 446.0], [113.692703, 428.0], [129.574493, 435.0], [137.597504, 405.0], [154.2686, 433.0], [157.459106, 428.0], [161.045502, 657.0], [192.350693, 442.0], [201.668503, 452.0], [225.196396, 390.0], [391.234009, 999.0], [392.237396, 636.0], [396.826996, 461.0], [414.977386, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 311.0773 Da; putative annotation: N/A; putative formula: C10H18NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:1008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345565", "EXTRACTSCAN": "24026", "SCANS": "24026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-2910000000-b0707fec26e3770db0a0"}, "peaks": [[71.013901, 81.0], [72.9935, 30.0], [83.014397, 65.0], [89.019402, 17.0], [89.025101, 522.0], [100.041397, 287.0], [101.025398, 641.0], [109.031197, 11.0], [112.041702, 15.0], [119.035797, 999.0], [126.056999, 10.0], [140.035904, 59.0], [142.050903, 88.0], [154.050507, 104.0], [160.060806, 32.0], [166.049698, 36.0], [184.059998, 61.0], [202.071396, 40.0], [220.081894, 293.0], [345.130798, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 43.1244 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_Val_1_TP6_3:scan:4423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345566", "EXTRACTSCAN": "24027", "SCANS": "24027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-3900000000-12986796e796aa4dedda"}, "peaks": [[60.888802, 28.0], [75.7966, 29.0], [78.151299, 25.0], [93.5793, 27.0], [99.925697, 999.0], [100.933197, 32.0], [104.0355, 136.0], [115.920502, 729.0], [116.920197, 39.0], [116.928299, 327.0], [129.9366, 39.0], [130.662506, 26.0], [143.951706, 203.0], [144.923294, 231.0], [146.858704, 26.0], [175.9422, 207.0], [179.397003, 29.0], [186.934097, 85.0], [187.941498, 630.0], [218.923904, 97.0], [222.440903, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 226.1679 Da; putative annotation: Leu-Ile; putative formula: C12H22N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:9370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345567", "EXTRACTSCAN": "24028", "SCANS": "24028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0196000000-614e89f5f1212f6a6e3d"}, "peaks": [[130.085602, 138.0], [199.181, 74.0], [228.161499, 47.0], [231.114807, 15.0], [241.1539, 16.0], [243.170502, 999.0], [244.171799, 54.0], [253.153198, 47.0], [285.183685, 58.0], [297.190002, 71.0], [315.19519, 724.0], [316.187897, 33.0], [316.199005, 73.0], [327.180695, 36.0], [345.210602, 82.0], [405.219299, 40.0], [405.259613, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 126.0319 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ57_neg_1:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345568", "EXTRACTSCAN": "24029", "SCANS": "24029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9633000000-217cc7e91034a815549b"}, "peaks": [[50.3941, 183.0], [59.012798, 552.0], [63.352901, 166.0], [69.0336, 340.0], [71.012901, 334.0], [72.992104, 284.0], [73.028397, 360.0], [75.007797, 199.0], [80.964203, 283.0], [83.049202, 297.0], [85.028603, 360.0], [87.007301, 391.0], [87.044296, 224.0], [95.0494, 256.0], [97.028503, 234.0], [98.060204, 219.0], [98.374702, 157.0], [99.007599, 174.0], [99.043701, 252.0], [101.023399, 257.0], [111.043999, 317.0], [113.022697, 276.0], [121.065804, 209.0], [123.044098, 245.0], [123.080902, 247.0], [125.023697, 291.0], [125.059799, 239.0], [149.060501, 202.0], [149.095795, 199.0], [151.075302, 304.0], [153.054794, 198.0], [155.034195, 171.0], [169.086807, 173.0], [193.087097, 283.0], [211.096695, 221.0], [225.118103, 222.0], [241.715103, 168.0], [255.087296, 432.0], [267.406708, 189.0], [273.094788, 184.0], [273.128113, 384.0], [299.076385, 298.0], [317.053009, 628.0], [317.086487, 708.0], [317.120697, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 40.0305 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E35_NEG:scan:1825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345569", "EXTRACTSCAN": "24030", "SCANS": "24030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9560000000-ffb16ae16ce73422867e"}, "peaks": [[53.799599, 111.0], [57.033298, 484.0], [59.012501, 999.0], [61.8843, 96.0], [64.5429, 95.0], [69.033203, 220.0], [71.049004, 128.0], [73.028099, 360.0], [73.463997, 110.0], [75.007401, 265.0], [80.963699, 153.0], [83.049202, 113.0], [86.023399, 245.0], [87.007599, 131.0], [87.043602, 113.0], [95.048897, 368.0], [95.163399, 111.0], [97.028198, 330.0], [97.064697, 262.0], [101.023003, 340.0], [101.059601, 134.0], [108.539101, 98.0], [111.043701, 225.0], [111.079597, 133.0], [113.022499, 112.0], [113.059097, 256.0], [115.074799, 102.0], [118.027496, 158.0], [135.080002, 128.0], [147.043198, 113.0], [173.044006, 378.0], [173.0811, 145.0], [183.715302, 115.0], [189.066498, 607.0], [214.912796, 107.0], [215.0914, 242.0], [233.007004, 132.0], [233.044907, 323.0], [233.065598, 358.0], [233.102493, 987.0], [233.138, 492.0], [233.154404, 621.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 526.1541 Da; putative annotation: N/A; putative formula: C34H18N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345570", "EXTRACTSCAN": "24031", "SCANS": "24031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fai-8941101000-3649bf8abef42f3be04e"}, "peaks": [[50.634602, 356.0], [51.861401, 360.0], [53.158401, 356.0], [59.012798, 514.0], [71.012604, 482.0], [74.879402, 415.0], [85.096397, 375.0], [87.371201, 397.0], [101.023804, 667.0], [113.0233, 545.0], [128.034607, 999.0], [131.034897, 643.0], [154.310699, 440.0], [273.352509, 406.0], [284.359314, 383.0], [284.816406, 446.0], [284.858795, 427.0], [307.102295, 423.0], [489.421295, 574.0], [605.947083, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNITOL (delta mass: 88.0789 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345571", "EXTRACTSCAN": "24032", "SCANS": "24032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-8950000000-2cb100ff061abf5c4c40"}, "peaks": [[59.012798, 623.0], [69.370796, 70.0], [71.013, 122.0], [71.099297, 66.0], [73.028503, 165.0], [74.023697, 245.0], [85.028397, 84.0], [87.007698, 309.0], [88.039299, 204.0], [89.023399, 999.0], [91.227699, 68.0], [101.023201, 76.0], [104.4291, 65.0], [110.023697, 76.0], [114.635399, 66.0], [115.0672, 63.0], [116.070801, 122.0], [127.986504, 60.0], [129.0186, 147.0], [130.085999, 196.0], [131.033997, 134.0], [135.0914, 193.0], [139.037903, 82.0], [153.065704, 90.0], [155.082001, 438.0], [163.060394, 257.0], [163.075394, 121.0], [165.102798, 150.0], [179.082108, 616.0], [181.097107, 108.0], [181.673706, 74.0], [198.969498, 83.0], [209.092697, 87.0], [221.094604, 112.0], [223.082596, 98.0], [224.947998, 161.0], [225.124405, 165.0], [225.162201, 85.0], [269.067413, 274.0], [269.113892, 664.0], [269.150513, 200.0], [269.210785, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 54.0046 Da; putative annotation: N/A; putative formula: C3H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345572", "EXTRACTSCAN": "24033", "SCANS": "24033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9700000000-357c06bd14821322ebec"}, "peaks": [[59.013199, 227.0], [59.013401, 334.0], [59.013599, 306.0], [59.013802, 188.0], [71.013, 270.0], [71.013199, 526.0], [71.013496, 788.0], [71.013802, 745.0], [71.014099, 463.0], [71.014397, 204.0], [72.992302, 119.0], [72.992599, 209.0], [72.992897, 280.0], [72.993202, 228.0], [72.9935, 134.0], [85.040398, 149.0], [85.040802, 166.0], [88.039597, 165.0], [88.040001, 306.0], [88.040298, 430.0], [88.040703, 365.0], [88.0411, 217.0], [89.023598, 131.0], [89.024002, 252.0], [89.024399, 373.0], [89.024803, 340.0], [89.0252, 207.0], [97.040199, 173.0], [97.040604, 249.0], [97.0411, 221.0], [97.041603, 133.0], [101.022903, 143.0], [101.023399, 428.0], [101.023903, 748.0], [101.0243, 999.0], [101.024803, 803.0], [101.025299, 472.0], [101.025803, 161.0], [119.033798, 271.0], [119.034401, 463.0], [119.035004, 589.0], [119.035599, 448.0], [119.036201, 256.0], [130.085907, 205.0], [130.086594, 348.0], [130.087296, 436.0], [130.087997, 330.0], [130.088699, 189.0], [131.089996, 140.0], [131.090698, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULOSE (delta mass: 92.0439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:3118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345573", "EXTRACTSCAN": "24034", "SCANS": "24034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9000000000-1550f01872543d551e05"}, "peaks": [[59.0131, 137.0], [59.013302, 274.0], [59.0135, 269.0], [59.013802, 134.0], [61.9879, 94.0], [61.988098, 95.0], [67.499199, 70.0], [71.013199, 124.0], [71.013496, 169.0], [71.013802, 166.0], [71.014, 115.0], [72.992897, 73.0], [72.993202, 71.0], [79.957001, 83.0], [79.957397, 90.0], [80.022499, 74.0], [80.9646, 84.0], [80.964897, 131.0], [80.965202, 140.0], [80.965599, 103.0], [89.023499, 75.0], [89.023903, 161.0], [89.0243, 267.0], [89.024696, 269.0], [89.025101, 130.0], [91.038902, 172.0], [91.039299, 484.0], [91.039703, 818.0], [91.040199, 999.0], [91.040604, 728.0], [91.041, 397.0], [91.041397, 111.0], [92.410202, 77.0], [92.410599, 71.0], [96.959396, 116.0], [96.9599, 164.0], [96.960403, 164.0], [96.9608, 116.0], [109.9552, 71.0], [113.066597, 74.0], [156.247894, 75.0], [156.248901, 87.0], [156.249802, 76.0], [166.022903, 72.0], [209.797897, 76.0], [237.007996, 87.0], [237.009796, 82.0], [256.902893, 84.0], [256.904785, 77.0], [269.685303, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304874 Harmine (delta mass: 306.1036 Da; putative annotation: N/A; putative formula: C17H15N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:Swab_blank_NEG:scan:1167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345574", "EXTRACTSCAN": "24035", "SCANS": "24035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0490100000-533648bc22a061cff596"}, "peaks": [[141.595306, 15.0], [156.337997, 15.0], [163.040604, 94.0], [164.525803, 15.0], [178.062897, 101.0], [181.052399, 52.0], [181.513901, 16.0], [193.087799, 105.0], [193.623901, 19.0], [196.074097, 133.0], [202.781998, 18.0], [211.070206, 51.0], [211.080704, 48.0], [211.096207, 999.0], [264.321411, 16.0], [273.833008, 16.0], [305.093811, 29.0], [348.936188, 16.0], [351.877106, 18.0], [373.147705, 64.0], [415.1651, 39.0], [455.194, 27.0], [459.187408, 66.0], [473.203491, 47.0], [497.940399, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 84.0575 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_065:scan:511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345575", "EXTRACTSCAN": "24036", "SCANS": "24036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9100000000-9d49115138daad3372a5"}, "peaks": [[57.033501, 361.0], [59.012402, 726.0], [69.033501, 185.0], [70.797401, 169.0], [71.012199, 320.0], [72.991501, 580.0], [73.028397, 538.0], [83.049301, 363.0], [85.027802, 229.0], [87.007301, 999.0], [89.022903, 243.0], [97.028, 243.0], [99.0438, 378.0], [113.020897, 243.0], [125.059799, 224.0], [127.038399, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 432.0241 Da; putative annotation: N/A; putative formula: C15H20N4OS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B3:scan:301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345576", "EXTRACTSCAN": "24037", "SCANS": "24037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fba-8902010100-d4188a42cc57a8559eaa"}, "peaks": [[59.014099, 32.0], [71.014198, 29.0], [71.993896, 16.0], [72.993401, 84.0], [73.0298, 123.0], [79.501099, 23.0], [85.0298, 86.0], [87.009102, 390.0], [95.347801, 17.0], [96.9524, 37.0], [96.960503, 999.0], [101.025002, 32.0], [103.040802, 39.0], [110.976196, 80.0], [113.025101, 171.0], [115.004501, 113.0], [129.020004, 24.0], [131.035706, 224.0], [134.866592, 17.0], [157.014999, 167.0], [175.005798, 27.0], [175.009399, 15.0], [175.025497, 771.0], [193.036194, 182.0], [198.063004, 17.0], [291.0354, 32.0], [345.877686, 16.0], [351.058014, 411.0], [369.06601, 25.0], [433.197693, 19.0], [527.091309, 365.0], [643.101379, 24.0], [703.122986, 349.0], [801.181885, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 55.9896 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345577", "EXTRACTSCAN": "24038", "SCANS": "24038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9820000000-5de325b191f557f20e0e"}, "peaks": [[57.0336, 134.0], [59.012901, 221.0], [69.0336, 200.0], [71.012901, 148.0], [72.992203, 360.0], [73.028503, 179.0], [75.007698, 283.0], [78.917702, 73.0], [80.915802, 171.0], [80.963898, 78.0], [81.033401, 77.0], [83.0131, 87.0], [83.049004, 72.0], [85.028503, 309.0], [87.007797, 999.0], [87.044197, 440.0], [95.012901, 84.0], [95.049103, 147.0], [97.028702, 127.0], [99.008003, 111.0], [99.044197, 130.0], [101.023499, 159.0], [111.044197, 80.0], [113.023499, 290.0], [113.059799, 261.0], [115.039299, 112.0], [117.018303, 58.0], [125.023201, 79.0], [127.002403, 81.0], [129.018494, 179.0], [129.054596, 101.0], [131.034195, 650.0], [131.060196, 279.0], [139.002808, 103.0], [139.0392, 425.0], [145.013596, 62.0], [145.050003, 95.0], [157.013306, 62.0], [157.050507, 175.0], [157.076294, 136.0], [159.029495, 97.0], [175.049896, 232.0], [175.088104, 164.0], [175.124603, 90.0], [176.070999, 59.0], [201.0401, 174.0], [218.777893, 90.0], [219.051407, 803.0], [219.084793, 217.0], [219.113007, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 242.1516 Da; putative annotation: N/A; putative formula: C13H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:3919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345578", "EXTRACTSCAN": "24039", "SCANS": "24039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6791200000-07a0f197d88002568ca4"}, "peaks": [[55.997799, 48.0], [59.012798, 185.0], [70.117401, 55.0], [70.119904, 56.0], [70.127296, 46.0], [71.012703, 151.0], [85.028397, 98.0], [86.568703, 69.0], [89.023399, 198.0], [91.378197, 51.0], [96.958801, 55.0], [100.136902, 57.0], [100.883003, 48.0], [101.0233, 93.0], [101.0597, 198.0], [101.871101, 50.0], [105.247498, 52.0], [111.820396, 49.0], [113.023003, 92.0], [119.033897, 73.0], [148.454697, 48.0], [161.023499, 127.0], [163.180801, 50.0], [175.058197, 59.0], [191.018204, 65.0], [193.951401, 54.0], [217.0168, 129.0], [224.122803, 54.0], [232.983398, 53.0], [233.810699, 62.0], [241.144196, 999.0], [259.060699, 53.0], [285.062012, 73.0], [303.499603, 119.0], [331.042206, 113.0], [346.739594, 57.0], [421.207001, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 74.0728 Da; putative annotation: N/A; putative formula: H6N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060135:scan:627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345579", "EXTRACTSCAN": "24040", "SCANS": "24040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3960000000-809d0f2f188be73368f0"}, "peaks": [[58.438301, 17.0], [58.440498, 22.0], [58.443699, 16.0], [58.446201, 19.0], [58.448898, 35.0], [58.454102, 18.0], [58.462002, 17.0], [59.126099, 12.0], [62.8535, 12.0], [62.955299, 13.0], [75.008797, 103.0], [78.802299, 16.0], [85.029404, 234.0], [89.252403, 12.0], [89.821404, 14.0], [95.013901, 90.0], [97.029503, 14.0], [100.181602, 13.0], [102.662003, 12.0], [107.674698, 12.0], [111.6007, 12.0], [113.0243, 269.0], [114.9589, 12.0], [128.0354, 13.0], [128.368805, 13.0], [129.019196, 205.0], [131.439301, 12.0], [131.447403, 14.0], [131.470596, 13.0], [131.477203, 19.0], [131.482803, 16.0], [131.491806, 30.0], [131.502106, 39.0], [131.505798, 41.0], [131.515198, 22.0], [131.528503, 13.0], [131.555298, 14.0], [131.574203, 12.0], [151.663406, 12.0], [157.014008, 256.0], [170.898102, 12.0], [175.024704, 44.0], [175.053406, 17.0], [175.0625, 14.0], [187.097305, 219.0], [189.076401, 87.0], [192.561798, 12.0], [198.657196, 22.0], [231.086899, 999.0], [247.832001, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 101.0485 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep1:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345580", "EXTRACTSCAN": "24041", "SCANS": "24041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-5792000000-f1e3e64f56ee59308268"}, "peaks": [[53.2505, 204.0], [59.012501, 317.0], [64.418404, 216.0], [71.012497, 238.0], [75.667801, 216.0], [87.007599, 244.0], [89.023201, 459.0], [93.256599, 215.0], [100.039101, 524.0], [101.023102, 687.0], [101.653503, 197.0], [106.247902, 219.0], [106.904404, 233.0], [112.039398, 365.0], [132.672501, 198.0], [135.180893, 231.0], [181.306198, 221.0], [218.487595, 207.0], [221.024597, 208.0], [221.065308, 999.0], [221.078506, 944.0], [221.896896, 245.0], [246.171707, 198.0], [253.567505, 248.0], [293.4534, 260.0], [392.935211, 251.0], [396.151794, 587.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 462.2469 Da; putative annotation: N/A; putative formula: C22H38O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN24d:scan:7359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345581", "EXTRACTSCAN": "24042", "SCANS": "24042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2690004000-8046a204bc7a016fb5d0"}, "peaks": [[57.032902, 14.0], [59.012199, 23.0], [65.500603, 11.0], [71.012199, 40.0], [72.991402, 79.0], [73.028, 12.0], [85.027702, 58.0], [85.9991, 17.0], [87.007301, 33.0], [87.128197, 11.0], [96.958504, 52.0], [101.022697, 24.0], [101.615898, 11.0], [121.064301, 21.0], [129.017395, 14.0], [131.0495, 15.0], [132.056503, 32.0], [133.054901, 26.0], [133.064407, 339.0], [147.043396, 14.0], [148.051697, 31.0], [159.028793, 26.0], [161.059692, 20.0], [163.075104, 25.0], [164.046799, 81.0], [174.030899, 19.0], [175.039505, 41.0], [177.054398, 13.0], [179.070099, 14.0], [189.054901, 53.0], [190.026306, 130.0], [191.018295, 28.0], [193.050293, 20.0], [203.034195, 81.0], [205.049698, 999.0], [207.065308, 172.0], [221.045502, 17.0], [223.060898, 64.0], [279.087097, 47.0], [283.862701, 11.0], [298.585205, 12.0], [349.095215, 20.0], [593.302612, 25.0], [605.300171, 146.0], [621.292297, 213.0], [623.3078, 113.0], [649.28833, 97.0], [667.299377, 176.0], [667.3974, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 324.105 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087006:20200206_DOM_IB_SZ_2_neg:scan:80", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345582", "EXTRACTSCAN": "24043", "SCANS": "24043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114l-6902120000-758795a100c2cf8855e5"}, "peaks": [[51.352299, 562.0], [52.278801, 349.0], [58.9897, 368.0], [61.842602, 350.0], [66.934502, 361.0], [70.253197, 379.0], [81.981697, 342.0], [89.025497, 327.0], [96.652496, 330.0], [100.332298, 369.0], [113.023399, 395.0], [115.422798, 357.0], [116.961899, 355.0], [122.235603, 359.0], [127.373199, 329.0], [136.437607, 391.0], [161.044098, 999.0], [184.839096, 531.0], [198.513901, 349.0], [254.346603, 351.0], [341.107391, 819.0], [356.133606, 365.0], [405.687286, 377.0], [491.816895, 372.0], [503.159912, 843.0], [506.510406, 588.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 68.0638 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:3591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345583", "EXTRACTSCAN": "24044", "SCANS": "24044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9620000000-c4ed9dbd93c6a0cbe2c7"}, "peaks": [[44.013, 26.0], [50.428501, 26.0], [57.033798, 26.0], [57.401699, 26.0], [59.011002, 91.0], [61.986198, 61.0], [72.042297, 26.0], [73.0298, 26.0], [74.0215, 26.0], [78.954498, 437.0], [79.952904, 26.0], [80.356796, 26.0], [81.952003, 26.0], [82.473198, 26.0], [85.027397, 26.0], [92.994102, 26.0], [96.965797, 999.0], [99.040199, 26.0], [101.005096, 30.0], [105.021599, 26.0], [113.0205, 26.0], [115.034401, 30.0], [116.920197, 30.0], [120.963402, 26.0], [123.037201, 26.0], [131.027405, 30.0], [137.017502, 30.0], [138.982101, 168.0], [139.893204, 26.0], [140.942398, 26.0], [146.0448, 30.0], [147.050293, 26.0], [150.977097, 26.0], [152.998993, 30.0], [157.083206, 30.0], [161.048203, 26.0], [164.524902, 30.0], [165.029999, 555.0], [179.0457, 30.0], [183.138199, 30.0], [185.159805, 30.0], [207.041595, 152.0], [241.009598, 244.0], [242.979401, 91.0], [259.019501, 30.0], [265.14859, 30.0], [267.230591, 61.0], [309.070709, 122.0], [327.092804, 61.0], [327.316498, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 79.9569 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345584", "EXTRACTSCAN": "24045", "SCANS": "24045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-1962300000-912cfe3bffc4e972f9f7"}, "peaks": [[56.253799, 16.0], [57.033199, 109.0], [57.525501, 18.0], [60.117298, 16.0], [64.081902, 17.0], [79.956001, 172.0], [80.963699, 44.0], [83.048798, 22.0], [96.958397, 27.0], [98.3713, 19.0], [101.602997, 21.0], [109.028, 61.0], [114.054703, 17.0], [119.048599, 26.0], [121.028297, 229.0], [135.044403, 54.0], [149.059799, 281.0], [149.071198, 30.0], [163.075699, 173.0], [165.040695, 45.0], [165.054794, 897.0], [166.058502, 31.0], [166.480499, 20.0], [178.508698, 23.0], [179.070694, 713.0], [180.073807, 25.0], [189.091904, 23.0], [201.985107, 19.0], [229.017395, 658.0], [243.033295, 662.0], [244.037796, 25.0], [245.012497, 196.0], [259.029114, 93.0], [271.065399, 79.0], [296.082214, 115.0], [311.128113, 39.0], [329.104004, 38.0], [329.139587, 557.0], [330.144196, 39.0], [342.086487, 21.0], [363.077911, 25.0], [409.097107, 999.0], [409.138214, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 128.0239 Da; putative annotation: N/A; putative formula: C5N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080533:NIST_STD_1_a_neg:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345585", "EXTRACTSCAN": "24046", "SCANS": "24046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-1957000000-409e6351c3850ebe3ea2"}, "peaks": [[85.009903, 91.0], [87.008797, 147.0], [101.004898, 35.0], [101.0243, 25.0], [113.0242, 79.0], [115.020699, 56.0], [119.0345, 58.0], [125.023598, 21.0], [127.020302, 51.0], [143.016602, 20.0], [145.031494, 211.0], [157.031799, 83.0], [169.030502, 23.0], [185.026794, 13.0], [187.041306, 353.0], [189.002502, 133.0], [205.053497, 34.0], [217.052505, 182.0], [231.067703, 27.0], [246.9617, 111.0], [247.064606, 104.0], [248.957794, 126.0], [275.057404, 50.0], [277.075592, 12.0], [307.082886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 946.4977 Da; putative annotation: N/A; putative formula: C69H62N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1095.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345586", "EXTRACTSCAN": "24047", "SCANS": "24047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9810500000-fc89fc8695e0f09f69e9"}, "peaks": [[52.621899, 25.0], [52.658401, 25.0], [53.251999, 50.0], [54.440601, 26.0], [57.033699, 36.0], [59.012901, 386.0], [69.033897, 40.0], [71.013, 164.0], [71.718399, 27.0], [72.992302, 31.0], [73.028702, 232.0], [85.0289, 144.0], [85.798203, 28.0], [86.000397, 122.0], [87.008102, 195.0], [87.0448, 78.0], [89.023903, 107.0], [101.0242, 95.0], [103.040001, 96.0], [109.029404, 36.0], [113.024101, 48.0], [115.040001, 226.0], [119.035004, 36.0], [127.040199, 104.0], [131.034698, 213.0], [137.055603, 30.0], [143.034698, 327.0], [145.050797, 118.0], [163.061401, 133.0], [169.123093, 129.0], [205.071396, 243.0], [216.071396, 28.0], [247.082199, 47.0], [307.351105, 29.0], [479.24881, 999.0], [615.284302, 44.0], [1023.351318, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 49.9768 Da; putative annotation: N/A; putative formula: C3H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097005_n:scan:144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345587", "EXTRACTSCAN": "24048", "SCANS": "24048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4920000000-12205ce91e6bc478efa4"}, "peaks": [[59.012402, 368.0], [61.986698, 224.0], [71.012398, 175.0], [72.991501, 115.0], [73.027802, 85.0], [75.007301, 299.0], [83.012199, 75.0], [83.048401, 108.0], [85.027901, 185.0], [87.007202, 164.0], [87.0438, 92.0], [89.022903, 357.0], [92.958603, 69.0], [96.958397, 167.0], [97.027901, 72.0], [99.007301, 110.0], [99.043503, 156.0], [101.022697, 149.0], [102.987297, 78.0], [105.017998, 79.0], [110.974297, 139.0], [111.043297, 108.0], [113.023003, 145.0], [115.038399, 124.0], [119.033501, 999.0], [125.023201, 109.0], [125.059303, 114.0], [127.002403, 79.0], [129.002396, 82.0], [129.018097, 74.0], [131.0336, 68.0], [133.049194, 887.0], [136.938293, 180.0], [139.038803, 91.0], [151.0392, 84.0], [158.995895, 142.0], [163.059998, 608.0], [169.049698, 85.0], [171.013901, 154.0], [171.027496, 126.0], [172.9758, 199.0], [173.044495, 148.0], [184.975906, 252.0], [185.029907, 105.0], [213.039398, 70.0], [218.943497, 89.0], [230.942505, 119.0], [230.981293, 321.0], [231.051804, 562.0], [231.0867, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 114.0313 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098499_n:scan:159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345588", "EXTRACTSCAN": "24049", "SCANS": "24049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7902000000-d66ab699b01785be06a9"}, "peaks": [[54.186199, 88.0], [59.012199, 307.0], [71.012199, 336.0], [72.9916, 148.0], [73.028397, 139.0], [75.006897, 156.0], [79.766998, 107.0], [81.142899, 107.0], [82.449303, 109.0], [83.011902, 139.0], [85.028, 238.0], [87.007103, 147.0], [96.958603, 381.0], [97.027901, 227.0], [99.043503, 247.0], [101.022903, 282.0], [111.043999, 111.0], [113.023003, 261.0], [114.156998, 102.0], [117.017799, 352.0], [119.033699, 132.0], [125.022697, 157.0], [131.033203, 187.0], [139.000107, 484.0], [143.033905, 366.0], [146.959503, 227.0], [161.0439, 146.0], [174.955093, 307.0], [179.054703, 157.0], [185.0448, 129.0], [305.088287, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 54.0096 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-02h-1_IR002__388:scan:2645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345589", "EXTRACTSCAN": "24050", "SCANS": "24050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-59db0f873f4a30f99ea1"}, "peaks": [[55.0172, 19.0], [56.498001, 11.0], [59.0121, 999.0], [61.186401, 12.0], [63.695702, 13.0], [69.032898, 104.0], [71.0121, 903.0], [73.027802, 17.0], [75.556198, 12.0], [79.017403, 20.0], [81.032799, 52.0], [83.011902, 108.0], [85.027702, 197.0], [95.012199, 63.0], [97.027901, 126.0], [99.007004, 68.0], [100.749702, 16.0], [108.9002, 138.0], [113.022797, 288.0], [115.074799, 33.0], [125.023003, 110.0], [127.038902, 14.0], [155.033798, 17.0], [165.835007, 29.0], [166.489395, 13.0], [166.832108, 62.0], [181.655106, 13.0], [202.801193, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 192.1521 Da; putative annotation: N/A; putative formula: C13H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_035:scan:3792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345590", "EXTRACTSCAN": "24051", "SCANS": "24051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9510000000-5a423a6d0a5030cb8d69"}, "peaks": [[57.033501, 750.0], [59.012798, 999.0], [69.033699, 183.0], [71.049004, 277.0], [72.992302, 488.0], [73.028397, 649.0], [78.918198, 189.0], [83.049599, 277.0], [85.028297, 586.0], [87.007401, 446.0], [87.044701, 275.0], [97.0653, 242.0], [99.043999, 327.0], [99.080299, 200.0], [109.064903, 261.0], [111.044601, 234.0], [111.079002, 210.0], [113.0214, 220.0], [121.066101, 206.0], [123.079597, 341.0], [127.075104, 176.0], [134.160995, 206.0], [137.059601, 288.0], [137.096497, 354.0], [139.076004, 225.0], [149.096695, 259.0], [175.1129, 216.0], [191.139999, 205.0], [201.129196, 221.0], [247.171997, 294.0], [261.183685, 379.0], [279.195709, 227.0], [367.192108, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 476.1505 Da; putative annotation: N/A; putative formula: C28H32O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096953_n:scan:795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345591", "EXTRACTSCAN": "24052", "SCANS": "24052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070j-9600000000-505b3033ac1ce0f211f4"}, "peaks": [[54.290501, 135.0], [59.012299, 789.0], [64.484497, 144.0], [71.012299, 635.0], [80.7696, 174.0], [85.028198, 230.0], [85.4282, 153.0], [89.022903, 999.0], [92.828903, 161.0], [99.007202, 740.0], [101.023003, 329.0], [113.023201, 861.0], [119.033997, 207.0], [125.023102, 788.0], [131.034607, 171.0], [138.324997, 180.0], [145.259003, 217.0], [191.055496, 259.0], [208.208099, 183.0], [223.300095, 183.0], [306.445587, 191.0], [558.670288, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345592", "EXTRACTSCAN": "24053", "SCANS": "24053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4390000000-5a6590f7f2a76e1c3de3"}, "peaks": [[71.014099, 217.0], [73.932198, 33.0], [75.009003, 204.0], [79.594002, 36.0], [85.0299, 46.0], [87.009598, 47.0], [89.025299, 73.0], [99.010002, 92.0], [101.025398, 228.0], [112.976196, 42.0], [113.025902, 81.0], [117.020401, 71.0], [130.123398, 52.0], [135.029999, 36.0], [135.378403, 35.0], [146.7211, 39.0], [159.078201, 39.0], [191.768799, 45.0], [237.060501, 489.0], [261.253113, 45.0], [297.083191, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 251.08 Da; putative annotation: N/A; putative formula: C13H17NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_9NEG:scan:3407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345593", "EXTRACTSCAN": "24054", "SCANS": "24054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2a-3910000000-b9d0f698eff576f7a54d"}, "peaks": [[62.4505, 79.0], [65.454903, 80.0], [71.013603, 124.0], [74.772598, 78.0], [75.008499, 105.0], [85.029503, 529.0], [87.008904, 89.0], [95.013702, 200.0], [99.008598, 231.0], [100.004097, 999.0], [111.194298, 84.0], [113.024498, 941.0], [114.006798, 81.0], [114.977699, 73.0], [121.093597, 81.0], [134.037094, 329.0], [139.941895, 161.0], [143.808105, 85.0], [149.060699, 473.0], [173.143097, 88.0], [173.474197, 240.0], [175.024506, 112.0], [175.039505, 92.0], [181.050797, 158.0], [189.092697, 100.0], [200.064301, 83.0], [232.134399, 89.0], [250.072601, 396.0], [250.144501, 124.0], [272.203308, 77.0], [321.413788, 81.0], [426.104706, 119.0], [426.177399, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 342.1118 Da; putative annotation: N/A; putative formula: C12H28N2OP2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_9wk_4_of_4_MeOHExt__Run23:scan:4032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345594", "EXTRACTSCAN": "24055", "SCANS": "24055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-c2c030bac1505add2f7b"}, "peaks": [[87.0075, 45.0], [117.017899, 12.0], [129.018097, 35.0], [207.050201, 44.0], [208.053406, 13.0], [209.066101, 999.0], [210.069397, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 96.058 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S26_neg_1:scan:616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345595", "EXTRACTSCAN": "24056", "SCANS": "24056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9550000000-42271d8a8032d03af029"}, "peaks": [[52.1511, 192.0], [54.192001, 194.0], [56.3326, 192.0], [57.033501, 241.0], [59.012798, 338.0], [66.1315, 195.0], [71.012604, 254.0], [73.028702, 327.0], [75.007797, 209.0], [85.028503, 416.0], [87.008003, 329.0], [99.044701, 269.0], [101.023201, 291.0], [109.028801, 285.0], [111.044098, 315.0], [113.059898, 259.0], [123.044502, 220.0], [125.059998, 535.0], [219.946701, 239.0], [220.813507, 607.0], [229.100098, 240.0], [273.091492, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 293.0969 Da; putative annotation: N/A; putative formula: C18H16NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_34_52_EMR_04_45_VC_Ascentis_neg-EMR_04_45_VC:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345596", "EXTRACTSCAN": "24057", "SCANS": "24057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0901000000-444d55c95506d5455835"}, "peaks": [[128.037094, 208.0], [129.034805, 27.0], [135.044693, 86.0], [147.044998, 116.0], [163.038101, 11.0], [164.055099, 23.0], [165.054398, 999.0], [299.094604, 98.0], [329.105591, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 224.157 Da; putative annotation: N/A; putative formula: C17H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_073:scan:3452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345597", "EXTRACTSCAN": "24058", "SCANS": "24058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9410000000-d223d0ed5af6f3be4f3f"}, "peaks": [[57.033401, 900.0], [59.012798, 999.0], [60.992199, 380.0], [71.012703, 224.0], [71.049599, 202.0], [72.9916, 219.0], [73.028, 468.0], [78.918503, 169.0], [80.915398, 206.0], [80.963997, 187.0], [81.775002, 189.0], [83.049004, 274.0], [85.028099, 248.0], [87.007301, 489.0], [96.958702, 210.0], [97.028099, 451.0], [97.064903, 171.0], [99.0439, 206.0], [109.064796, 242.0], [111.043503, 316.0], [111.0802, 180.0], [113.022903, 158.0], [113.058899, 191.0], [121.063599, 173.0], [123.079803, 193.0], [125.060402, 211.0], [135.080505, 163.0], [137.059692, 205.0], [137.094498, 283.0], [147.081299, 208.0], [149.094604, 173.0], [163.075897, 198.0], [183.120697, 152.0], [217.119202, 162.0], [241.160507, 200.0], [267.173706, 190.0], [273.96759, 161.0], [285.183685, 334.0], [329.172791, 199.0], [373.190094, 252.0], [417.18689, 456.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 342.095 Da; putative annotation: 1-O-(3-Hydroxy-4,5-dimethoxybenzoyl)hexopyranose; putative formula: C15H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096968_n:scan:1303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345598", "EXTRACTSCAN": "24059", "SCANS": "24059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3944000000-4f0a31895bc1b7a62067"}, "peaks": [[50.300499, 50.0], [51.433498, 67.0], [56.3629, 52.0], [58.265598, 56.0], [59.0121, 121.0], [79.342003, 65.0], [93.161102, 61.0], [95.048599, 88.0], [95.060898, 76.0], [101.023102, 64.0], [104.445801, 63.0], [109.028999, 62.0], [121.028397, 81.0], [153.054001, 190.0], [182.020798, 107.0], [197.044907, 999.0], [299.165405, 802.0], [315.15921, 99.0], [338.730713, 79.0], [341.086792, 594.0], [440.852692, 68.0], [528.054016, 65.0], [641.26239, 151.0], [747.261597, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 130.0269 Da; putative annotation: D-(-)-Citramalic acid; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345599", "EXTRACTSCAN": "24060", "SCANS": "24060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9640000000-dd0156880b3b89eccf8a"}, "peaks": [[55.017799, 27.0], [57.0336, 91.0], [59.012798, 217.0], [69.033401, 41.0], [71.012901, 172.0], [72.991898, 33.0], [73.028397, 122.0], [75.007797, 64.0], [81.033302, 36.0], [83.013, 92.0], [85.028503, 376.0], [87.007797, 999.0], [89.023499, 104.0], [95.012802, 16.0], [97.028503, 70.0], [98.024002, 14.0], [99.007797, 52.0], [99.043999, 37.0], [101.023499, 238.0], [103.002502, 32.0], [106.690201, 12.0], [109.028503, 73.0], [110.998901, 15.0], [111.007797, 587.0], [111.0439, 32.0], [112.440697, 12.0], [113.0233, 115.0], [115.019699, 44.0], [115.039398, 18.0], [119.034103, 34.0], [125.023003, 31.0], [127.039001, 41.0], [129.018402, 312.0], [131.034393, 13.0], [139.039001, 19.0], [141.017899, 14.0], [143.034195, 15.0], [145.0495, 16.0], [153.018494, 119.0], [161.044098, 16.0], [164.983398, 32.0], [182.993698, 26.0], [213.037003, 16.0], [221.066193, 75.0], [223.081299, 20.0], [225.598007, 27.0], [249.060898, 77.0], [281.013611, 26.0], [281.088013, 990.0], [281.142395, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 129.0494 Da; putative annotation: N/A; putative formula: C3H7N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD2-0803-NEG:scan:3133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345600", "EXTRACTSCAN": "24061", "SCANS": "24061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1891000000-9665ccce9069c319104d"}, "peaks": [[46.998402, 275.0], [128.033203, 454.0], [172.038803, 263.0], [190.055099, 830.0], [190.076508, 277.0], [241.069107, 935.0], [275.102814, 999.0], [319.100311, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 126.8618 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.918000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345601", "EXTRACTSCAN": "24062", "SCANS": "24062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-3900000000-e918a2c7502adfc81dc5"}, "peaks": [[54.2882, 161.0], [59.012699, 226.0], [62.6418, 159.0], [66.551598, 166.0], [71.012604, 365.0], [84.170601, 183.0], [89.023499, 262.0], [92.382599, 156.0], [98.476799, 170.0], [101.023804, 187.0], [108.359596, 145.0], [113.0233, 293.0], [115.057701, 157.0], [117.0532, 155.0], [125.022903, 176.0], [128.034103, 230.0], [131.260101, 160.0], [146.959702, 259.0], [155.430099, 148.0], [161.044403, 252.0], [174.955093, 609.0], [175.958496, 999.0], [187.146103, 162.0], [191.945694, 233.0], [219.635101, 160.0], [283.482697, 177.0], [306.00531, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 190.0741 Da; putative annotation: N/A; putative formula: C10H10N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:3551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345602", "EXTRACTSCAN": "24063", "SCANS": "24063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9432000000-f58b5611b8ae747f88e6"}, "peaks": [[58.472698, 136.0], [59.0126, 530.0], [68.364403, 159.0], [71.012802, 999.0], [72.991898, 134.0], [87.007896, 165.0], [89.023499, 308.0], [94.822998, 149.0], [101.023003, 301.0], [114.385101, 152.0], [115.002296, 161.0], [140.6064, 130.0], [174.954895, 321.0], [193.245605, 156.0], [194.080597, 211.0], [207.087097, 375.0], [221.409302, 226.0], [279.135712, 261.0], [323.096802, 414.0], [323.133514, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 304.1313 Da; putative annotation: N/A; putative formula: C12H17N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345603", "EXTRACTSCAN": "24064", "SCANS": "24064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9621010000-59e45ee84f7fb99c18ee"}, "peaks": [[51.633598, 280.0], [57.6833, 282.0], [59.012901, 625.0], [71.0131, 304.0], [72.992104, 802.0], [73.028503, 725.0], [75.007698, 544.0], [79.9562, 393.0], [80.964203, 764.0], [85.028397, 302.0], [87.007599, 450.0], [89.023201, 302.0], [95.048798, 416.0], [97.028099, 479.0], [99.007896, 309.0], [99.043503, 294.0], [109.028603, 316.0], [111.043999, 655.0], [113.023697, 321.0], [113.380997, 290.0], [113.390297, 271.0], [123.044197, 364.0], [125.023598, 302.0], [129.0186, 350.0], [139.039001, 393.0], [139.075104, 266.0], [153.054596, 263.0], [160.841599, 656.0], [162.838303, 530.0], [220.575104, 775.0], [220.602295, 985.0], [244.136307, 319.0], [303.127686, 493.0], [319.541595, 326.0], [529.168579, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 350.1006 Da; putative annotation: N/A; putative formula: C20H19N2PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345604", "EXTRACTSCAN": "24065", "SCANS": "24065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-7930000000-43a83391296498e0c95f"}, "peaks": [[51.4179, 222.0], [59.013, 579.0], [71.012901, 454.0], [72.992203, 620.0], [73.028603, 699.0], [73.873497, 216.0], [74.618698, 210.0], [82.190002, 240.0], [83.013, 340.0], [85.028603, 288.0], [87.044197, 242.0], [95.0495, 286.0], [96.850403, 212.0], [97.028397, 576.0], [99.008003, 303.0], [100.710602, 237.0], [101.023598, 334.0], [107.049599, 318.0], [109.028801, 310.0], [111.045097, 249.0], [112.985001, 239.0], [113.023499, 272.0], [115.919403, 213.0], [116.927399, 339.0], [123.043999, 298.0], [123.0811, 355.0], [125.0233, 272.0], [135.043793, 226.0], [137.059692, 266.0], [143.034607, 239.0], [146.712708, 234.0], [151.039902, 220.0], [156.655197, 253.0], [160.841202, 218.0], [161.503601, 266.0], [163.076401, 219.0], [165.054901, 233.0], [172.717102, 205.0], [177.091293, 233.0], [193.086899, 284.0], [218.946899, 999.0], [218.973495, 880.0], [245.118301, 239.0], [259.13681, 262.0], [303.158203, 424.0], [308.059113, 237.0], [444.400299, 281.0], [493.183502, 222.0], [511.191101, 454.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 154.0787 Da; putative annotation: N/A; putative formula: C12H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F4_neg_2:scan:1889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345605", "EXTRACTSCAN": "24066", "SCANS": "24066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9730010000-3f9a29ef220fff06d1ef"}, "peaks": [[57.0336, 263.0], [59.012699, 631.0], [71.012901, 330.0], [72.992104, 992.0], [73.028702, 697.0], [75.007698, 388.0], [79.956299, 273.0], [80.963997, 567.0], [83.048897, 202.0], [85.028297, 272.0], [87.007599, 450.0], [95.0494, 327.0], [97.028297, 464.0], [99.007599, 393.0], [99.044296, 349.0], [101.023102, 217.0], [109.028397, 207.0], [111.007698, 202.0], [111.044403, 250.0], [113.023399, 316.0], [116.927299, 258.0], [119.0485, 183.0], [121.064796, 254.0], [123.044098, 318.0], [125.023102, 310.0], [125.059601, 188.0], [137.022903, 221.0], [137.059601, 276.0], [139.0392, 195.0], [149.059692, 237.0], [171.080307, 234.0], [173.060806, 199.0], [173.095505, 194.0], [175.0746, 292.0], [179.070297, 189.0], [189.091507, 198.0], [191.070404, 195.0], [201.090897, 214.0], [203.070999, 188.0], [215.070099, 208.0], [218.917694, 948.0], [218.945007, 510.0], [243.1017, 182.0], [255.140503, 227.0], [283.137512, 183.0], [303.139191, 266.0], [359.15329, 183.0], [403.143188, 185.0], [491.149689, 311.0], [523.155212, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 134.0735 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345606", "EXTRACTSCAN": "24067", "SCANS": "24067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-7931000000-54c72ba257200a0f65b9"}, "peaks": [[54.889198, 202.0], [59.012901, 932.0], [60.959099, 198.0], [69.548103, 214.0], [71.013, 370.0], [72.992302, 332.0], [73.028603, 490.0], [75.007301, 227.0], [80.963997, 447.0], [80.990997, 221.0], [85.028397, 694.0], [87.007698, 342.0], [87.044197, 328.0], [87.924202, 229.0], [99.044098, 711.0], [101.0233, 438.0], [109.029198, 266.0], [111.044502, 470.0], [113.023399, 314.0], [115.038803, 277.0], [123.0439, 508.0], [125.023804, 305.0], [125.060204, 299.0], [127.039001, 380.0], [135.0439, 365.0], [137.060104, 541.0], [141.054901, 498.0], [147.176804, 230.0], [151.039597, 280.0], [151.075699, 503.0], [165.054398, 292.0], [167.071701, 322.0], [179.071304, 327.0], [179.107803, 314.0], [181.087204, 229.0], [187.316101, 224.0], [217.098099, 307.0], [220.491898, 999.0], [299.113708, 705.0], [299.149414, 523.0], [340.661407, 228.0], [345.062805, 293.0], [345.105896, 467.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 174.1049 Da; putative annotation: N/A; putative formula: C5H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_67:scan:1994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345607", "EXTRACTSCAN": "24068", "SCANS": "24068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-8920000000-d88b4c3bd25b8df31463"}, "peaks": [[57.034, 784.0], [59.013302, 999.0], [69.034103, 218.0], [71.013298, 225.0], [71.049797, 183.0], [72.9925, 594.0], [73.028999, 347.0], [80.964699, 316.0], [83.049698, 363.0], [85.029099, 366.0], [87.008202, 436.0], [95.049797, 221.0], [96.959602, 723.0], [97.028999, 309.0], [97.0653, 241.0], [99.008301, 219.0], [99.0448, 264.0], [109.065399, 288.0], [111.044502, 242.0], [113.024002, 217.0], [121.065102, 329.0], [123.044601, 288.0], [123.0812, 263.0], [125.060501, 244.0], [135.0811, 293.0], [137.060104, 283.0], [137.096695, 182.0], [147.080994, 382.0], [149.096695, 295.0], [161.096893, 303.0], [163.076096, 247.0], [163.112305, 183.0], [165.055496, 178.0], [173.096802, 438.0], [173.133606, 267.0], [175.076004, 182.0], [175.112198, 322.0], [177.091095, 184.0], [189.128799, 203.0], [191.107605, 530.0], [191.143906, 394.0], [199.113297, 184.0], [217.0867, 185.0], [217.123505, 783.0], [217.160294, 190.0], [235.134201, 406.0], [261.114807, 253.0], [279.124512, 348.0], [323.113312, 206.0], [367.144196, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 157.9988 Da; putative annotation: N/A; putative formula: C3H3N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:3909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345608", "EXTRACTSCAN": "24069", "SCANS": "24069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1911000000-b2a3fd00d64bd68f379c"}, "peaks": [[57.490601, 133.0], [69.672401, 135.0], [73.0289, 214.0], [90.648102, 134.0], [94.478798, 114.0], [97.0289, 134.0], [101.023804, 406.0], [114.079803, 132.0], [119.034302, 160.0], [131.0345, 316.0], [135.360199, 160.0], [137.768097, 130.0], [137.965195, 141.0], [138.521103, 129.0], [143.034302, 300.0], [156.990707, 675.0], [161.045303, 933.0], [165.589798, 139.0], [173.457794, 999.0], [179.055405, 277.0], [187.552094, 142.0], [221.066696, 611.0], [234.847, 134.0], [242.997299, 151.0], [272.787292, 134.0], [301.838013, 143.0], [319.042297, 408.0], [339.353699, 141.0], [344.124603, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 154.063 Da; putative annotation: N/A; putative formula: C8H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:7157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345609", "EXTRACTSCAN": "24070", "SCANS": "24070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-4910000000-4d893523a2ecfff4c4e0"}, "peaks": [[51.3554, 107.0], [52.295399, 81.0], [59.0131, 336.0], [71.013199, 364.0], [72.8992, 98.0], [76.129204, 97.0], [85.029099, 124.0], [89.024002, 681.0], [93.581703, 94.0], [94.2286, 97.0], [100.093498, 92.0], [101.0242, 311.0], [113.0243, 285.0], [113.755898, 110.0], [119.034897, 351.0], [119.050301, 192.0], [125.024399, 206.0], [128.0354, 136.0], [137.060699, 999.0], [138.056107, 123.0], [161.045395, 147.0], [169.014297, 330.0], [173.0457, 149.0], [191.055801, 696.0], [203.509293, 127.0], [211.510498, 114.0], [271.511993, 111.0], [299.078186, 122.0], [299.11319, 203.0], [313.832794, 114.0], [316.032288, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 157.5666 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.545000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL58:scan:3205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345610", "EXTRACTSCAN": "24071", "SCANS": "24071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08or-5946300000-e4fc67dd1d4f51fecf3d"}, "peaks": [[62.963501, 12.0], [67.029701, 25.0], [78.959297, 999.0], [96.967796, 165.0], [110.035301, 295.0], [111.020401, 409.0], [120.968597, 17.0], [145.099701, 92.0], [146.052002, 74.0], [158.923904, 326.0], [174.979599, 342.0], [176.938599, 61.0], [192.990097, 317.0], [211.0009, 563.0], [211.019897, 44.0], [226.087799, 91.0], [272.955902, 113.0], [290.966705, 233.0], [304.033112, 252.0], [305.020599, 345.0], [322.043915, 177.0], [323.027313, 301.0], [362.146698, 145.0], [384.984314, 209.0], [410.528595, 169.0], [418.062988, 124.0], [436.073395, 32.0], [437.051697, 95.0], [448.173889, 129.0], [466.541199, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 45.0207 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El2243_4:scan:5323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345611", "EXTRACTSCAN": "24072", "SCANS": "24072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-5940000000-696da75eb12bd333ec3c"}, "peaks": [[56.826, 93.0], [59.012798, 135.0], [59.753201, 93.0], [71.012703, 130.0], [87.007698, 91.0], [89.023499, 414.0], [92.994499, 160.0], [97.693398, 94.0], [99.924202, 245.0], [101.023201, 128.0], [102.386703, 95.0], [104.192299, 93.0], [109.292702, 96.0], [112.984596, 154.0], [115.919403, 134.0], [124.006104, 179.0], [140.994705, 171.0], [141.621094, 93.0], [151.597504, 113.0], [161.044296, 125.0], [179.054901, 848.0], [181.027893, 152.0], [204.988907, 999.0], [219.228607, 98.0], [219.248993, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 514.1546 Da; putative annotation: N/A; putative formula: C30H27O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:3675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345612", "EXTRACTSCAN": "24073", "SCANS": "24073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4900000000-6faa06ac7cff11516b4d"}, "peaks": [[71.012199, 138.0], [71.012802, 266.0], [71.013397, 390.0], [71.013901, 358.0], [71.014503, 221.0], [72.992104, 169.0], [72.992699, 264.0], [72.993301, 259.0], [72.993896, 160.0], [85.027603, 188.0], [85.028297, 395.0], [85.029099, 613.0], [85.0298, 603.0], [85.030502, 382.0], [85.031303, 177.0], [87.008202, 125.0], [87.009003, 137.0], [95.013702, 161.0], [95.014603, 135.0], [99.008003, 124.0], [99.008904, 152.0], [113.0215, 264.0], [113.022598, 592.0], [113.023804, 947.0], [113.024902, 999.0], [113.0261, 662.0], [113.027199, 334.0], [122.023399, 142.0], [122.024597, 191.0], [122.025902, 153.0], [165.039505, 173.0], [165.041504, 296.0], [165.043503, 378.0], [165.045502, 291.0], [165.047607, 168.0], [174.052994, 183.0], [174.055206, 287.0], [174.057404, 280.0], [174.059601, 176.0], [175.021805, 149.0], [175.024002, 231.0], [175.026199, 223.0], [175.028397, 142.0], [180.067001, 145.0], [193.028397, 175.0], [193.030899, 447.0], [193.033493, 742.0], [193.035995, 874.0], [193.038605, 628.0], [193.041107, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 221.0345 Da; putative annotation: N/A; putative formula: C4H3N11O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_80_T10_NEG:scan:4725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345613", "EXTRACTSCAN": "24074", "SCANS": "24074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-4900000000-7ae3166af49f19031e56"}, "peaks": [[59.012798, 41.0], [59.013199, 51.0], [59.013699, 38.0], [65.039101, 33.0], [71.012802, 39.0], [71.013397, 52.0], [71.013901, 42.0], [72.991898, 34.0], [72.9925, 51.0], [72.993103, 47.0], [85.028397, 59.0], [85.029099, 90.0], [85.0299, 86.0], [85.030602, 54.0], [93.031303, 41.0], [93.032097, 141.0], [93.032997, 358.0], [93.033798, 593.0], [93.034698, 704.0], [93.0355, 507.0], [93.0364, 278.0], [93.037201, 82.0], [113.023804, 45.0], [113.025002, 42.0], [131.032593, 64.0], [131.033997, 102.0], [131.035507, 109.0], [131.036896, 72.0], [131.0383, 37.0], [149.039001, 60.0], [149.040695, 213.0], [149.042404, 524.0], [149.044098, 863.0], [149.045898, 999.0], [149.047607, 707.0], [149.049301, 383.0], [149.050995, 113.0], [149.052795, 29.0], [150.051895, 77.0], [150.053696, 154.0], [150.055405, 231.0], [150.057205, 216.0], [150.058899, 134.0], [150.060699, 59.0], [194.039398, 88.0], [194.042007, 183.0], [194.044601, 284.0], [194.047104, 285.0], [194.049698, 184.0], [194.0522, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H9:scan:124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345614", "EXTRACTSCAN": "24075", "SCANS": "24075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c10-9730000000-ef71ab61b9fd35389fca"}, "peaks": [[58.276299, 119.0], [59.013302, 999.0], [63.6717, 101.0], [66.635696, 114.0], [71.013496, 302.0], [72.992699, 144.0], [73.029198, 223.0], [75.008499, 152.0], [76.261597, 138.0], [78.984901, 198.0], [80.9804, 327.0], [83.013496, 233.0], [83.050003, 201.0], [85.029297, 265.0], [87.0084, 140.0], [87.0448, 141.0], [95.337997, 129.0], [101.024399, 195.0], [111.009201, 165.0], [111.081596, 323.0], [112.735901, 134.0], [113.156403, 176.0], [115.040298, 221.0], [125.060898, 238.0], [127.0401, 162.0], [129.056107, 179.0], [132.996307, 247.0], [157.087402, 220.0], [173.082504, 240.0], [187.098007, 391.0], [187.618103, 134.0], [199.025604, 290.0], [200.084396, 164.0], [201.113205, 192.0], [207.356506, 157.0], [243.123596, 150.0], [261.135315, 669.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 401.1092 Da; putative annotation: N/A; putative formula: C17H19N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Brachy-5-438-3-R_IR02__047:scan:5328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345615", "EXTRACTSCAN": "24076", "SCANS": "24076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2920007000-8fdc6ccaea830eab9253"}, "peaks": [[51.384201, 36.0], [55.0797, 42.0], [59.012501, 64.0], [83.012604, 56.0], [89.023201, 62.0], [100.039001, 166.0], [101.023102, 156.0], [102.863998, 49.0], [119.033501, 622.0], [142.050003, 58.0], [166.052704, 92.0], [220.081406, 336.0], [335.057709, 58.0], [487.759003, 53.0], [621.191406, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 208.0583 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_94RM_GW-7986-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run818:scan:1446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345616", "EXTRACTSCAN": "24077", "SCANS": "24077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0009080000-ab7e5fa8e42d0da51411"}, "peaks": [[107.050301, 11.0], [151.0401, 44.0], [202.078796, 46.0], [344.126709, 174.0], [359.150208, 999.0], [359.170502, 11.0], [405.082886, 16.0], [521.203003, 995.0], [567.13562, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 101.0869 Da; putative annotation: N/A; putative formula: C5H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P13:scan:11748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345617", "EXTRACTSCAN": "24078", "SCANS": "24078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0900000000-3060d8acbf5131e109b6"}, "peaks": [[135.021393, 537.0], [153.104401, 80.0], [165.130707, 663.0], [169.570694, 386.0], [177.082596, 369.0], [177.091095, 600.0], [177.091095, 890.0], [177.093201, 504.0], [177.093201, 835.0], [191.104706, 621.0], [192.116501, 684.0], [192.118698, 999.0], [192.508804, 432.0], [224.214401, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1130.363 Da; putative annotation: N/A; putative formula: C76H46N10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1309.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200507_neg_1:scan:668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345618", "EXTRACTSCAN": "24079", "SCANS": "24079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3900000000-5e7b634142553ad52592"}, "peaks": [[83.012001, 154.0], [89.023003, 247.0], [97.028, 445.0], [98.030998, 164.0], [98.656197, 147.0], [98.6959, 124.0], [101.022797, 999.0], [113.023102, 538.0], [119.032501, 178.0], [125.0233, 157.0], [133.759506, 134.0], [143.033707, 393.0], [161.044403, 732.0], [221.065094, 225.0], [222.068405, 161.0], [575.020508, 174.0], [587.902405, 145.0], [725.88208, 170.0], [813.129272, 179.0], [1030.417969, 171.0], [1130.699585, 166.0], [1139.223633, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 129.9697 Da; putative annotation: N/A; putative formula: H-2N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_19:scan:1125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345619", "EXTRACTSCAN": "24080", "SCANS": "24080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02cr-0629400000-a3a6e4e18635900fec76"}, "peaks": [[128.958099, 634.0], [128.9617, 393.0], [128.9617, 613.0], [152.076797, 305.0], [161.038803, 645.0], [161.042801, 606.0], [161.0448, 368.0], [161.046906, 459.0], [161.048904, 403.0], [161.048904, 484.0], [161.050903, 487.0], [179.0578, 470.0], [191.998795, 344.0], [226.991501, 326.0], [259.029785, 344.0], [281.088196, 396.0], [281.090912, 410.0], [281.090912, 929.0], [305.02121, 431.0], [305.02951, 280.0], [305.035004, 470.0], [311.053497, 305.0], [341.090698, 407.0], [341.105286, 312.0], [341.105286, 344.0], [341.105286, 708.0], [341.108307, 445.0], [341.111206, 298.0], [341.114105, 477.0], [341.119995, 463.0], [383.093414, 431.0], [383.115204, 403.0], [383.115204, 424.0], [383.118286, 445.0], [383.118286, 999.0], [383.124512, 280.0], [383.124512, 298.0], [383.124512, 351.0], [425.129395, 645.0], [425.135895, 463.0], [444.230713, 333.0], [467.063202, 287.0], [467.076904, 431.0], [467.080414, 326.0], [467.080414, 396.0], [467.083801, 491.0], [467.087189, 287.0], [467.087189, 684.0], [498.276001, 358.0], [503.161499, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 246.1461 Da; putative annotation: N/A; putative formula: C12H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345620", "EXTRACTSCAN": "24081", "SCANS": "24081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-9230000000-f6801ae21d93a2ce045a"}, "peaks": [[59.013699, 581.0], [60.675098, 144.0], [64.232697, 143.0], [71.013603, 345.0], [73.029297, 348.0], [82.743698, 179.0], [83.013702, 212.0], [83.817703, 148.0], [91.462402, 653.0], [101.0243, 390.0], [112.985199, 194.0], [194.095596, 182.0], [218.213104, 220.0], [263.149414, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 525.1399 Da; putative annotation: N/A; putative formula: C34H23NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "704.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:14215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345621", "EXTRACTSCAN": "24082", "SCANS": "24082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i29-3900004200-30dff4c4460f7cdbd974"}, "peaks": [[59.014198, 384.0], [89.024902, 496.0], [101.025002, 418.0], [113.025497, 279.0], [146.390106, 242.0], [161.045197, 338.0], [179.056793, 532.0], [180.062103, 372.0], [666.214172, 999.0], [704.191711, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 215.9351 Da; putative annotation: N/A; putative formula: HN4O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:35352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345622", "EXTRACTSCAN": "24083", "SCANS": "24083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-4920000000-782f5c14132e22a3d1c4"}, "peaks": [[53.364201, 61.0], [59.014, 676.0], [59.3815, 61.0], [59.8825, 65.0], [61.662899, 62.0], [62.553799, 56.0], [64.4161, 71.0], [71.011703, 134.0], [80.853104, 62.0], [84.991096, 72.0], [85.027397, 187.0], [90.378403, 58.0], [93.305298, 74.0], [94.680603, 54.0], [99.006798, 174.0], [103.463402, 53.0], [109.383202, 57.0], [113.022202, 132.0], [118.993202, 151.0], [121.045303, 77.0], [123.012299, 454.0], [127.0019, 165.0], [137.028305, 188.0], [141.017395, 355.0], [151.056107, 999.0], [168.989807, 909.0], [171.431, 58.0], [187.023499, 179.0], [190.955505, 93.0], [204.971405, 80.0], [205.015594, 267.0], [218.986694, 269.0], [227.9776, 73.0], [237.212708, 60.0], [261.041595, 77.0], [266.815887, 62.0], [328.99881, 84.0], [344.72821, 64.0], [349.003601, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 745.5714 Da; putative annotation: N/A; putative formula: C42H75N5O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "906.617000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096858_n:scan:3008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345623", "EXTRACTSCAN": "24084", "SCANS": "24084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9800000000-d028aa82c429d3a227ae"}, "peaks": [[59.012402, 919.0], [71.012398, 707.0], [73.027901, 100.0], [82.197502, 64.0], [85.027802, 116.0], [88.760002, 55.0], [89.022903, 999.0], [101.023003, 828.0], [101.962799, 68.0], [103.2948, 63.0], [113.016296, 81.0], [113.023003, 457.0], [113.380302, 58.0], [119.0336, 316.0], [123.527802, 60.0], [131.033707, 73.0], [136.221405, 56.0], [143.033905, 210.0], [161.044098, 143.0], [176.779602, 63.0], [179.055405, 187.0], [280.263611, 145.0], [354.220886, 67.0], [509.118286, 81.0], [536.504211, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 11.4126 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S028:scan:13277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345624", "EXTRACTSCAN": "24085", "SCANS": "24085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-216ed39170035bcb6fbb"}, "peaks": [[107.012199, 205.0], [108.0196, 206.0], [122.036499, 999.0], [123.045898, 371.0], [138.092697, 464.0], [140.110901, 623.0], [164.034698, 675.0], [166.085403, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 629.6054 Da; putative annotation: N/A; putative formula: C38H75N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "970.714000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:785_SFG-GM_n:scan:6224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345625", "EXTRACTSCAN": "24086", "SCANS": "24086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hg9-6921001000-6b2ff6f10630302ab336"}, "peaks": [[80.936302, 122.0], [85.028297, 189.0], [89.023499, 999.0], [95.012604, 143.0], [98.778801, 141.0], [101.0233, 910.0], [113.023499, 635.0], [115.919899, 175.0], [119.034103, 357.0], [131.033707, 143.0], [131.420395, 125.0], [215.780106, 208.0], [215.800903, 199.0], [290.40451, 138.0], [305.031311, 135.0], [305.075714, 147.0], [390.373901, 187.0], [646.61377, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 120.0182 Da; putative annotation: N/A; putative formula: C3N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F9_ms2_neg:scan:2433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345626", "EXTRACTSCAN": "24087", "SCANS": "24087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9700000000-d3c2541cb83f93683330"}, "peaks": [[58.005798, 61.0], [59.0135, 460.0], [60.0168, 88.0], [61.988201, 22.0], [68.995499, 17.0], [71.013702, 620.0], [72.017097, 156.0], [72.992996, 152.0], [73.029404, 999.0], [74.032799, 141.0], [78.959, 130.0], [83.013802, 17.0], [85.029602, 131.0], [86.032997, 38.0], [87.009003, 45.0], [88.040604, 164.0], [89.024597, 926.0], [89.0438, 22.0], [90.028, 229.0], [91.031303, 17.0], [93.034897, 225.0], [94.038101, 128.0], [95.014198, 45.0], [96.970001, 17.0], [99.009201, 131.0], [101.024696, 481.0], [102.028099, 172.0], [112.985603, 35.0], [113.024399, 314.0], [114.027603, 129.0], [115.040298, 18.0], [119.0345, 270.0], [120.038002, 77.0], [122.0327, 19.0], [128.969894, 24.0], [135.044296, 17.0], [136.016495, 71.0], [137.0242, 771.0], [138.027405, 517.0], [139.031097, 94.0], [149.024002, 55.0], [150.0271, 47.0], [164.927094, 22.0], [171.0056, 38.0], [175.978607, 18.0], [179.034302, 294.0], [180.037704, 328.0], [181.039398, 86.0], [211.143906, 15.0], [239.055603, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinaldic acid (delta mass: 147.0571 Da; putative annotation: N/A; putative formula: C4H10N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA20_D_Nocardioides_sp_URHA0020______Run190:scan:3552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345627", "EXTRACTSCAN": "24088", "SCANS": "24088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1910000000-ef2ed5ee0d55d2f4366c"}, "peaks": [[60.7164, 160.0], [61.9235, 173.0], [102.055099, 256.0], [128.034103, 999.0], [146.044601, 376.0], [190.053207, 330.0], [241.065903, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 162.0473 Da; putative annotation: N/A; putative formula: C5H12N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087951:DOM_Interlab-LCMS_Lab1_QC_mix_Neg_MS2:scan:886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345628", "EXTRACTSCAN": "24089", "SCANS": "24089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-3d69a44f877300b2ed39"}, "peaks": [[134.059601, 266.0], [135.063095, 181.0], [178.048996, 999.0], [178.901093, 16.0], [179.052399, 961.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 486.1602 Da; putative annotation: N/A; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:3499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345629", "EXTRACTSCAN": "24090", "SCANS": "24090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0002000529-9b1bf23bb3c5d22ea4fc"}, "peaks": [[179.053497, 326.0], [323.102386, 750.0], [341.107391, 257.0], [503.159607, 234.0], [707.222717, 786.0], [749.233521, 999.0], [767.236816, 289.0], [827.263916, 300.0], [891.532288, 519.0], [988.967773, 164.0], [988.999817, 328.0], [989.31073, 328.0], [989.339722, 984.0], [989.388672, 164.0], [989.441711, 164.0], [989.495972, 765.0], [989.614624, 492.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 618.207 Da; putative annotation: N/A; putative formula: C30H38N2O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:3972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345630", "EXTRACTSCAN": "24091", "SCANS": "24091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-0200016529-03c84cff44118c7c2b48"}, "peaks": [[161.044006, 601.0], [515.145508, 239.0], [575.198975, 189.0], [617.175781, 65.0], [635.203674, 730.0], [677.217529, 582.0], [677.23938, 69.0], [719.223328, 353.0], [737.243896, 286.0], [797.263123, 632.0], [839.254028, 229.0], [899.290527, 316.0], [941.398987, 81.0], [959.279419, 82.0], [959.311279, 999.0], [959.392029, 367.0], [959.422791, 82.0], [959.470581, 245.0], [959.513977, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 224.1407 Da; putative annotation: N/A; putative formula: C13H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345631", "EXTRACTSCAN": "24092", "SCANS": "24092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9700000000-81caf11cbdac17abd272"}, "peaks": [[50.782299, 31.0], [52.491798, 29.0], [53.016998, 30.0], [53.328499, 26.0], [55.1017, 26.0], [59.012501, 781.0], [66.338501, 28.0], [71.012398, 569.0], [72.991699, 192.0], [73.027802, 46.0], [80.9636, 34.0], [83.0485, 37.0], [85.027901, 131.0], [87.007401, 34.0], [89.022903, 999.0], [91.8022, 73.0], [93.032997, 84.0], [95.012703, 42.0], [101.016998, 42.0], [101.023003, 389.0], [109.027802, 51.0], [113.023102, 315.0], [116.927399, 39.0], [119.033501, 389.0], [121.927902, 29.0], [135.043793, 330.0], [137.022995, 75.0], [147.043793, 76.0], [149.023193, 100.0], [151.0392, 34.0], [161.022995, 106.0], [161.043701, 38.0], [165.090698, 36.0], [173.044693, 100.0], [179.033905, 117.0], [191.055206, 310.0], [193.012695, 57.0], [197.044907, 56.0], [225.1492, 41.0], [229.013306, 79.0], [253.146301, 37.0], [271.047211, 34.0], [300.029999, 33.0], [401.530212, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 20.9545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA3_HILICneg:scan:6043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345632", "EXTRACTSCAN": "24093", "SCANS": "24093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imr-9700000000-c6885a98c21a8a304ca7"}, "peaks": [[57.0331, 106.0], [59.009499, 28.0], [59.012501, 685.0], [67.017601, 36.0], [69.033302, 46.0], [71.012497, 244.0], [71.048897, 28.0], [72.991699, 173.0], [73.028099, 203.0], [75.002899, 32.0], [75.007301, 999.0], [75.011703, 28.0], [76.010902, 27.0], [76.968697, 33.0], [81.033203, 139.0], [83.012398, 204.0], [85.028, 775.0], [86.031601, 40.0], [87.007401, 115.0], [87.0438, 27.0], [89.023003, 701.0], [97.028099, 110.0], [99.007301, 68.0], [99.0438, 101.0], [101.023102, 122.0], [103.039101, 30.0], [111.007401, 770.0], [112.010803, 44.0], [116.070602, 27.0], [117.054497, 49.0], [124.014297, 34.0], [125.023003, 41.0], [129.018097, 77.0], [131.033707, 376.0], [132.037598, 26.0], [139.039505, 29.0], [143.0336, 67.0], [147.028702, 48.0], [154.946396, 859.0], [154.997803, 103.0], [155.946198, 83.0], [156.941605, 63.0], [159.028793, 35.0], [161.031097, 28.0], [161.044601, 804.0], [162.018707, 24.0], [162.047699, 86.0], [163.060898, 62.0], [165.039597, 247.0], [167.019806, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:MOE_Oct2019_neg_6573:scan:4061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345633", "EXTRACTSCAN": "24094", "SCANS": "24094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-396112ee77ceec2d3ff3"}, "peaks": [[79.9571, 10.0], [93.034599, 13.0], [99.925797, 70.0], [100.926003, 11.0], [115.055397, 40.0], [116.928497, 10.0], [117.928596, 13.0], [132.972107, 11.0], [133.029495, 12.0], [133.065903, 16.0], [146.898407, 25.0], [149.060593, 21.0], [159.045105, 399.0], [175.039902, 158.0], [176.860397, 11.0], [176.9086, 10.0], [177.019302, 20.0], [177.055695, 999.0], [177.091293, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 486.1606 Da; putative annotation: Melezitose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096903_n:scan:207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345634", "EXTRACTSCAN": "24095", "SCANS": "24095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9400000000-29e66f2d5f4c5e4d9f6d"}, "peaks": [[52.2369, 118.0], [59.012299, 270.0], [66.641998, 132.0], [66.802696, 130.0], [73.028198, 146.0], [79.907402, 143.0], [85.547897, 140.0], [89.022797, 384.0], [96.958702, 999.0], [101.023003, 311.0], [113.022797, 321.0], [149.929306, 159.0], [161.044693, 167.0], [179.054703, 221.0], [199.962402, 177.0], [278.403687, 167.0], [399.993591, 177.0], [473.897614, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-Oxobenzo[cd]indol-1(2H)-yl)acetic acid (delta mass: 88.9882 Da; putative annotation: N/A; putative formula: H-1N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_11:scan:7032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345635", "EXTRACTSCAN": "24096", "SCANS": "24096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017i-0094000000-5d3bf7f7bd14d9e26c98"}, "peaks": [[225.042099, 708.0], [226.048996, 493.0], [231.047195, 999.0], [271.048615, 586.0], [315.034393, 637.0], [315.0401, 678.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1254.5107 Da; putative annotation: N/A; putative formula: C77H70N6O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1415.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_GC2_01_3029:scan:378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345636", "EXTRACTSCAN": "24097", "SCANS": "24097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-1922000000-d141a9d197576f6a3305"}, "peaks": [[85.029198, 224.0], [89.023697, 204.0], [99.011101, 80.0], [101.022301, 217.0], [112.013199, 82.0], [113.023399, 999.0], [119.0345, 180.0], [124.0168, 148.0], [125.0243, 207.0], [127.041199, 225.0], [131.034103, 98.0], [137.0224, 89.0], [139.038193, 79.0], [143.033295, 217.0], [145.0504, 157.0], [149.044907, 186.0], [155.034103, 89.0], [161.044998, 182.0], [163.058701, 340.0], [179.053406, 143.0], [205.070602, 206.0], [247.082306, 125.0], [527.288879, 148.0], [561.288086, 94.0], [693.348572, 118.0], [707.345825, 95.0], [803.372009, 144.0], [821.376221, 151.0], [935.407898, 94.0], [949.436279, 118.0], [967.43927, 92.0], [1037.435547, 92.0], [1105.466309, 107.0], [1123.479614, 87.0], [1147.481934, 103.0], [1165.487671, 134.0], [1166.484009, 93.0], [1183.487671, 89.0], [1207.502563, 195.0], [1208.502319, 97.0], [1225.515625, 222.0], [1267.52832, 236.0], [1268.525024, 95.0], [1285.536133, 91.0], [1309.535278, 269.0], [1310.550537, 94.0], [1327.539062, 233.0], [1328.534302, 95.0], [1369.560181, 446.0], [1370.553589, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 93.9725 Da; putative annotation: N/A; putative formula: CH2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345637", "EXTRACTSCAN": "24098", "SCANS": "24098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002e-9540000000-456ef6c4c604d07b5146"}, "peaks": [[53.519798, 23.0], [57.038601, 25.0], [57.871101, 19.0], [64.4935, 22.0], [69.684898, 23.0], [69.843903, 25.0], [72.152496, 23.0], [78.409203, 25.0], [78.957901, 515.0], [80.1287, 20.0], [80.963997, 122.0], [84.699203, 21.0], [92.983704, 21.0], [96.968498, 999.0], [99.934196, 21.0], [110.9841, 332.0], [122.974602, 73.0], [125.023201, 29.0], [137.164093, 22.0], [140.290894, 20.0], [152.404205, 21.0], [152.985596, 139.0], [157.416397, 26.0], [157.731201, 24.0], [164.994995, 69.0], [172.8517, 23.0], [174.913406, 22.0], [182.996506, 226.0], [183.005203, 44.0], [206.996307, 63.0], [211.725906, 24.0], [218.955002, 263.0], [243.016907, 568.0], [243.048996, 29.0], [243.086502, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 176.1201 Da; putative annotation: N/A; putative formula: C12H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345638", "EXTRACTSCAN": "24099", "SCANS": "24099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003j-6392000000-a1364e9dbf18650ba184"}, "peaks": [[57.0336, 314.0], [59.012798, 589.0], [71.012703, 177.0], [72.992104, 437.0], [73.028503, 475.0], [75.0075, 167.0], [83.012802, 496.0], [83.049202, 298.0], [85.028297, 267.0], [85.065102, 150.0], [87.007599, 277.0], [87.0439, 174.0], [95.049202, 166.0], [97.028198, 179.0], [99.043999, 320.0], [101.0233, 164.0], [109.064796, 183.0], [111.044098, 157.0], [111.0802, 153.0], [113.059799, 151.0], [115.0392, 153.0], [121.064499, 177.0], [123.080299, 160.0], [125.059402, 268.0], [127.038597, 162.0], [137.059799, 186.0], [191.106903, 188.0], [193.122192, 220.0], [217.5233, 284.0], [221.118103, 168.0], [233.154602, 734.0], [234.158997, 149.0], [235.133606, 431.0], [237.113297, 233.0], [249.148193, 154.0], [251.128494, 239.0], [251.164795, 405.0], [265.144287, 258.0], [273.17099, 196.0], [277.145111, 628.0], [278.147614, 164.0], [279.124786, 153.0], [279.159698, 530.0], [281.139404, 163.0], [295.15451, 755.0], [296.156586, 173.0], [297.171295, 480.0], [323.148895, 270.0], [339.144012, 999.0], [339.181488, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 230.095 Da; putative annotation: N/A; putative formula: C7H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345639", "EXTRACTSCAN": "24100", "SCANS": "24100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-8964000000-aaa4fa4ca8a36dfd7d09"}, "peaks": [[57.0336, 364.0], [59.012901, 617.0], [71.012802, 353.0], [72.991997, 781.0], [73.028397, 472.0], [75.007599, 209.0], [85.028397, 326.0], [87.007698, 539.0], [95.049301, 227.0], [97.028503, 411.0], [99.044098, 227.0], [101.0233, 249.0], [109.0289, 237.0], [109.064697, 211.0], [111.0439, 266.0], [113.023598, 296.0], [121.064796, 270.0], [123.044098, 326.0], [125.024002, 197.0], [135.044403, 254.0], [135.0802, 215.0], [137.059799, 340.0], [147.080704, 259.0], [159.0802, 201.0], [161.059799, 297.0], [163.076294, 326.0], [173.060593, 206.0], [173.096802, 227.0], [177.090698, 238.0], [189.091202, 286.0], [201.091599, 245.0], [213.090897, 194.0], [215.106995, 258.0], [219.249893, 999.0], [225.093094, 196.0], [229.087601, 247.0], [231.102295, 320.0], [231.138596, 208.0], [241.123398, 250.0], [243.104202, 276.0], [259.134399, 234.0], [285.114288, 335.0], [303.122711, 273.0], [303.158112, 316.0], [317.140015, 243.0], [319.119293, 205.0], [335.151093, 196.0], [347.115692, 331.0], [361.130615, 221.0], [379.135803, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 358.1992 Da; putative annotation: N/A; putative formula: C18H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:8568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345640", "EXTRACTSCAN": "24101", "SCANS": "24101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7910000000-729c93002c4f575b093f"}, "peaks": [[53.666, 74.0], [53.981098, 78.0], [58.4944, 91.0], [59.0131, 326.0], [59.633801, 73.0], [65.014297, 82.0], [69.474602, 91.0], [70.087402, 81.0], [71.013199, 394.0], [71.493599, 84.0], [72.271103, 76.0], [72.675301, 90.0], [72.741501, 82.0], [82.698502, 82.0], [85.028999, 90.0], [89.024002, 607.0], [91.913101, 213.0], [101.0242, 245.0], [125.024101, 107.0], [131.034805, 328.0], [149.045303, 496.0], [149.876602, 98.0], [152.988693, 109.0], [155.296997, 85.0], [160.532394, 104.0], [160.583694, 84.0], [161.024597, 111.0], [169.014206, 174.0], [174.412094, 96.0], [178.073196, 89.0], [189.6465, 90.0], [191.056, 999.0], [195.662003, 84.0], [249.550797, 102.0], [251.332596, 107.0], [281.109985, 94.0], [288.870605, 97.0], [300.997803, 178.0], [378.957214, 88.0], [407.078888, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 406.1643 Da; putative annotation: N/A; putative formula: C22H22N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345641", "EXTRACTSCAN": "24102", "SCANS": "24102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-5900000000-6f7aa454c86551351d36"}, "peaks": [[57.0336, 283.0], [59.012901, 551.0], [63.9655, 157.0], [71.012703, 324.0], [72.991997, 386.0], [73.028397, 999.0], [81.033997, 179.0], [85.028198, 359.0], [87.007797, 293.0], [87.043999, 302.0], [92.638702, 174.0], [97.028397, 364.0], [99.007698, 193.0], [99.043999, 336.0], [101.023804, 226.0], [102.7687, 190.0], [109.028503, 276.0], [111.007797, 246.0], [111.044197, 297.0], [113.060303, 287.0], [115.039597, 286.0], [116.927399, 392.0], [121.065102, 293.0], [123.044403, 273.0], [123.0811, 176.0], [125.023499, 195.0], [125.059601, 173.0], [126.904198, 171.0], [131.033997, 226.0], [131.050201, 204.0], [135.044205, 194.0], [135.080505, 204.0], [137.023804, 199.0], [137.060104, 350.0], [139.039001, 177.0], [139.075302, 326.0], [149.059296, 375.0], [153.054901, 216.0], [160.841095, 179.0], [162.839203, 198.0], [163.076508, 283.0], [177.054092, 185.0], [179.071594, 199.0], [191.107803, 163.0], [193.085602, 261.0], [221.080902, 216.0], [303.151215, 438.0], [509.234894, 255.0], [555.247375, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 328.1318 Da; putative annotation: N/A; putative formula: C12H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345642", "EXTRACTSCAN": "24103", "SCANS": "24103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8911000000-6f29b9105f1f91540e57"}, "peaks": [[57.033699, 342.0], [59.012798, 728.0], [68.994598, 214.0], [71.012901, 423.0], [72.992203, 572.0], [73.028702, 999.0], [75.008003, 403.0], [83.013, 238.0], [85.028503, 296.0], [87.007797, 603.0], [95.0495, 230.0], [97.028801, 412.0], [99.007797, 292.0], [99.044197, 356.0], [101.023399, 246.0], [107.048798, 290.0], [109.028503, 230.0], [109.064697, 224.0], [111.044403, 261.0], [112.985199, 301.0], [113.023201, 209.0], [113.059601, 279.0], [115.039398, 253.0], [116.927498, 261.0], [121.064697, 366.0], [123.044403, 393.0], [125.023003, 206.0], [135.044601, 288.0], [135.080597, 324.0], [137.060394, 358.0], [139.039505, 214.0], [149.060104, 322.0], [151.038101, 234.0], [151.075897, 257.0], [153.054993, 228.0], [163.113403, 196.0], [165.054993, 246.0], [165.0914, 211.0], [179.071594, 224.0], [225.914307, 361.0], [259.134888, 199.0], [269.116608, 208.0], [271.135101, 195.0], [285.115112, 273.0], [299.129486, 218.0], [313.146088, 202.0], [327.124298, 270.0], [343.159088, 207.0], [355.158813, 201.0], [475.166687, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 309.1213 Da; putative annotation: N/A; putative formula: C15H19NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_B11:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345643", "EXTRACTSCAN": "24104", "SCANS": "24104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9600000000-eb4fea1c7dc190f2c63d"}, "peaks": [[54.537399, 84.0], [59.013199, 352.0], [60.762501, 92.0], [70.949501, 97.0], [71.013397, 384.0], [71.7966, 94.0], [72.137497, 97.0], [78.846901, 81.0], [85.041199, 103.0], [88.864197, 88.0], [89.0243, 999.0], [93.0755, 98.0], [99.008797, 254.0], [101.0243, 336.0], [117.797096, 95.0], [118.461098, 94.0], [122.030502, 114.0], [148.688004, 113.0], [149.045593, 700.0], [163.588501, 93.0], [163.752594, 112.0], [176.697205, 130.0], [177.870193, 107.0], [191.056198, 174.0], [229.011597, 107.0], [248.293594, 114.0], [415.159698, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 242.0947 Da; putative annotation: N/A; putative formula: C8H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345644", "EXTRACTSCAN": "24105", "SCANS": "24105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9872000000-d45e71ce5b9f8d4a298d"}, "peaks": [[57.033501, 301.0], [59.012901, 682.0], [71.012802, 312.0], [72.992104, 664.0], [73.028503, 999.0], [75.007698, 504.0], [85.028397, 219.0], [87.007599, 535.0], [87.044701, 246.0], [97.028297, 485.0], [99.007797, 335.0], [99.0439, 299.0], [101.023201, 256.0], [111.043999, 312.0], [113.023201, 246.0], [115.038696, 261.0], [123.044296, 465.0], [137.059906, 335.0], [151.039902, 259.0], [159.044296, 220.0], [159.080994, 235.0], [161.059692, 310.0], [161.096802, 297.0], [163.076096, 226.0], [165.054199, 266.0], [165.091202, 230.0], [173.096497, 285.0], [175.076904, 270.0], [187.0755, 284.0], [189.054794, 288.0], [191.106201, 237.0], [201.0923, 293.0], [203.107193, 250.0], [215.106705, 404.0], [217.086304, 250.0], [221.393402, 550.0], [231.102707, 353.0], [243.1026, 284.0], [257.118103, 338.0], [259.097809, 298.0], [275.128998, 270.0], [277.108002, 294.0], [287.09259, 303.0], [289.110504, 243.0], [289.144196, 243.0], [301.105988, 232.0], [319.1185, 336.0], [363.147491, 441.0], [395.129211, 252.0], [407.135498, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 189.0223 Da; putative annotation: N/A; putative formula: C6H3N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M6-0803-NEG:scan:3196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345645", "EXTRACTSCAN": "24106", "SCANS": "24106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2c-0943100000-ae86f7295837ffcdb7eb"}, "peaks": [[128.035095, 457.0], [143.045502, 121.0], [160.008408, 958.0], [179.044495, 405.0], [190.016098, 557.0], [210.088501, 293.0], [272.095093, 999.0], [306.083008, 883.0], [407.998291, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 86.0415 Da; putative annotation: N/A; putative formula: C3H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240507_NEG_B0:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345646", "EXTRACTSCAN": "24107", "SCANS": "24107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7901020000-0a9db4e6f637fde68e77"}, "peaks": [[52.0811, 19.0], [57.035, 22.0], [59.014099, 142.0], [71.014099, 383.0], [72.993401, 26.0], [73.029999, 57.0], [75.009201, 25.0], [85.0299, 324.0], [86.025497, 25.0], [87.009201, 88.0], [89.024902, 81.0], [91.040497, 34.0], [95.014297, 110.0], [100.0411, 36.0], [101.025002, 75.0], [113.025002, 999.0], [115.0411, 30.0], [125.025597, 25.0], [127.040703, 48.0], [131.035995, 129.0], [139.040695, 29.0], [142.052002, 32.0], [161.046204, 36.0], [162.510895, 23.0], [171.030701, 28.0], [175.450897, 27.0], [190.942001, 20.0], [223.083099, 79.0], [287.091888, 30.0], [343.604614, 19.0], [351.132599, 238.0], [395.120605, 61.0], [545.194885, 20.0], [553.062927, 27.0], [561.905212, 24.0], [571.170471, 34.0], [589.197083, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 500.1781 Da; putative annotation: N/A; putative formula: C22H20N12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample4_1332_SN_125ML_2NEG2:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345647", "EXTRACTSCAN": "24108", "SCANS": "24108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5910010000-0d415f960fb5562ead27"}, "peaks": [[59.012798, 404.0], [80.436401, 162.0], [85.028603, 249.0], [89.023598, 450.0], [100.226601, 188.0], [101.023499, 278.0], [113.0233, 999.0], [161.045105, 338.0], [179.054504, 167.0], [224.804199, 275.0], [517.187378, 220.0], [518.70813, 211.0], [841.299683, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 95.9824 Da; putative annotation: N/A; putative formula: C4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:4037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345648", "EXTRACTSCAN": "24109", "SCANS": "24109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-9800000000-4149601f537f7693a106"}, "peaks": [[52.647598, 73.0], [59.012402, 544.0], [66.153397, 72.0], [70.474998, 88.0], [72.991798, 560.0], [83.0121, 113.0], [96.702301, 90.0], [113.899498, 95.0], [131.033798, 239.0], [149.044495, 999.0], [163.059296, 83.0], [193.867599, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of sucrose CollisionEnergy:102040 (delta mass: 510.2309 Da; putative annotation: N/A; putative formula: C35H30N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:3965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345649", "EXTRACTSCAN": "24110", "SCANS": "24110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-3903300000-b3eb652c0e186e529d0e"}, "peaks": [[59.012798, 139.0], [68.767899, 44.0], [71.012802, 116.0], [77.477798, 37.0], [83.012703, 103.0], [83.510597, 38.0], [84.410103, 41.0], [87.007698, 396.0], [89.023201, 156.0], [95.395203, 42.0], [101.0233, 218.0], [101.0597, 874.0], [109.245903, 37.0], [110.223198, 40.0], [112.042099, 38.0], [113.0233, 321.0], [115.075401, 432.0], [116.860298, 39.0], [119.033798, 91.0], [119.356201, 36.0], [124.593002, 41.0], [125.059502, 43.0], [129.018494, 35.0], [133.335098, 33.0], [139.667007, 33.0], [143.033997, 112.0], [143.070297, 168.0], [158.901505, 40.0], [161.044495, 170.0], [164.894302, 44.0], [179.055298, 86.0], [263.113098, 42.0], [294.790588, 46.0], [303.497314, 166.0], [323.097595, 425.0], [341.108093, 385.0], [363.066895, 38.0], [407.909088, 38.0], [425.16571, 999.0], [429.232086, 38.0], [585.731018, 37.0], [694.989929, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 137.0319 Da; putative annotation: N/A; putative formula: C3H7NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:LI_pooledQC_mid_191102143129:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345650", "EXTRACTSCAN": "24111", "SCANS": "24111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-8921000000-001220dc372a4e1f7c5f"}, "peaks": [[58.024799, 43.0], [59.008701, 46.0], [70.351898, 94.0], [71.008301, 59.0], [73.035698, 106.0], [74.019501, 260.0], [78.954803, 999.0], [79.952904, 190.0], [80.961403, 212.0], [82.025902, 39.0], [87.005898, 46.0], [87.053398, 58.0], [88.037498, 113.0], [89.021896, 46.0], [96.959297, 456.0], [96.968597, 730.0], [98.024002, 44.0], [99.055496, 38.0], [106.979698, 53.0], [110.984398, 216.0], [111.018898, 37.0], [113.034698, 50.0], [114.055099, 102.0], [116.016701, 117.0], [124.006401, 656.0], [125.0345, 43.0], [127.050797, 131.0], [128.0345, 467.0], [130.061005, 96.0], [130.0867, 49.0], [134.046906, 45.0], [135.030594, 195.0], [143.045395, 322.0], [144.077103, 112.0], [151.025208, 271.0], [167.020203, 95.0], [167.045395, 98.0], [168.026505, 37.0], [180.065094, 50.0], [185.092606, 352.0], [218.983505, 43.0], [259.021912, 331.0], [267.073792, 108.0], [272.087494, 181.0], [273.037994, 107.0], [283.068909, 105.0], [306.076294, 318.0], [351.131104, 114.0], [395.157104, 247.0], [396.147186, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 10.0319 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "172.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_KB1:scan:544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345651", "EXTRACTSCAN": "24112", "SCANS": "24112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-000398a5a9027be9e353"}, "peaks": [[57.9757, 56.0], [108.043999, 76.0], [130.055603, 999.0], [142.051697, 479.0], [144.048004, 789.0], [144.062195, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Trifluoromethyl)-1H-indole (delta mass: 60.0295 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-1_neg:scan:7576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345652", "EXTRACTSCAN": "24113", "SCANS": "24113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a2-2900000000-f0a1bbbdee445690833a"}, "peaks": [[99.925598, 999.0], [144.047501, 206.0], [157.059601, 859.0], [170.063202, 633.0], [184.045395, 697.0], [185.054504, 777.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 221.016 Da; putative annotation: N/A; putative formula: C11H3N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:4355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345653", "EXTRACTSCAN": "24114", "SCANS": "24114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9802000000-49798f05fa5c3f55dd12"}, "peaks": [[59.007801, 359.0], [59.9715, 77.0], [61.986401, 999.0], [63.392899, 77.0], [63.8311, 77.0], [65.036003, 77.0], [71.011002, 180.0], [74.032799, 77.0], [78.916298, 77.0], [85.024101, 180.0], [86.027496, 90.0], [89.022598, 702.0], [90.023903, 180.0], [92.449501, 77.0], [95.0047, 77.0], [101.015999, 90.0], [102.025703, 180.0], [107.031403, 77.0], [111.993301, 77.0], [113.024902, 359.0], [114.019096, 180.0], [116.690804, 77.0], [117.014397, 77.0], [117.174103, 77.0], [119.0298, 449.0], [120.033096, 180.0], [132.033401, 90.0], [137.017899, 90.0], [149.042999, 180.0], [150.043198, 90.0], [152.732101, 77.0], [158.084305, 77.0], [160.030502, 77.0], [162.040405, 77.0], [163.000793, 77.0], [179.052597, 270.0], [180.052597, 90.0], [225.052994, 90.0], [296.080292, 90.0], [310.081787, 90.0], [331.2005, 77.0], [337.117096, 77.0], [340.083313, 77.0], [341.042908, 77.0], [352.004395, 77.0], [356.27301, 77.0], [357.095795, 77.0], [366.491913, 77.0], [370.00061, 77.0], [400.163391, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 128.0467 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345654", "EXTRACTSCAN": "24115", "SCANS": "24115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9610000000-14583290ff8a3ffefd11"}, "peaks": [[50.384102, 31.0], [51.361698, 30.0], [58.199501, 32.0], [59.013302, 80.0], [59.272701, 32.0], [63.948399, 34.0], [71.013496, 112.0], [73.029099, 206.0], [85.029297, 201.0], [87.008598, 999.0], [87.543999, 34.0], [88.012001, 46.0], [89.334801, 36.0], [93.034798, 43.0], [95.013802, 54.0], [97.029503, 151.0], [99.140701, 37.0], [103.040199, 157.0], [113.024696, 129.0], [115.003899, 126.0], [117.989403, 38.0], [125.087997, 37.0], [126.472702, 35.0], [129.616806, 34.0], [130.799805, 36.0], [147.5737, 39.0], [157.014496, 126.0], [173.0457, 138.0], [173.273499, 37.0], [175.024704, 308.0], [177.528595, 40.0], [183.190994, 39.0], [187.003098, 40.0], [191.519196, 35.0], [193.912796, 41.0], [198.065506, 37.0], [217.035706, 135.0], [236.417297, 40.0], [278.16571, 41.0], [279.779785, 40.0], [292.290802, 39.0], [305.536591, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 626.5524 Da; putative annotation: N/A; putative formula: C44H70N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.575000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_2_NEG_C18:scan:11209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345655", "EXTRACTSCAN": "24116", "SCANS": "24116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-2196000000-b2d645cdbd6f43b07236"}, "peaks": [[59.0135, 40.0], [61.235199, 30.0], [68.125504, 31.0], [78.9589, 511.0], [96.969704, 81.0], [122.001404, 53.0], [152.995804, 333.0], [178.341705, 30.0], [197.417297, 34.0], [223.002197, 189.0], [239.2397, 59.0], [241.012405, 697.0], [259.023499, 58.0], [259.24469, 112.0], [283.265015, 986.0], [297.038513, 104.0], [303.196106, 62.0], [303.233887, 999.0], [304.237, 295.0], [315.051208, 63.0], [375.234192, 78.0], [419.259186, 139.0], [436.28891, 57.0], [581.309814, 48.0], [685.253479, 39.0], [723.513428, 50.0], [885.554382, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,4-Butanetriol (delta mass: 290.116 Da; putative annotation: N/A; putative formula: C9H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_021:scan:3751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345656", "EXTRACTSCAN": "24117", "SCANS": "24117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9000000000-711f8882d0ff04fad196"}, "peaks": [[57.0336, 826.0], [59.012501, 999.0], [72.9925, 496.0], [73.028198, 746.0], [85.028099, 346.0], [87.007401, 576.0], [87.0438, 627.0], [139.036896, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 263.0188 Da; putative annotation: N/A; putative formula: C11H9N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_T2:scan:1150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345657", "EXTRACTSCAN": "24118", "SCANS": "24118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008c-1920000000-c5d3b9a8f07c372b5c3b"}, "peaks": [[52.341202, 28.0], [61.723, 32.0], [72.7873, 31.0], [79.957703, 99.0], [84.387703, 32.0], [96.955597, 37.0], [96.961098, 123.0], [103.702103, 33.0], [106.043198, 57.0], [112.892799, 33.0], [133.030701, 290.0], [134.038696, 734.0], [137.025299, 56.0], [148.544907, 40.0], [149.0616, 228.0], [170.906097, 48.0], [178.028305, 379.0], [193.051407, 999.0], [273.007904, 636.0], [299.963593, 36.0], [408.270111, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 485.265 Da; putative annotation: N/A; putative formula: C26H31N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "664.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:7096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345658", "EXTRACTSCAN": "24119", "SCANS": "24119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-0010096000-6560c546267bf10abfb5"}, "peaks": [[127.047997, 35.0], [130.087097, 18.0], [211.070908, 13.0], [217.136993, 49.0], [222.118393, 16.0], [225.131302, 17.0], [240.131805, 41.0], [243.103104, 24.0], [261.124512, 217.0], [387.244202, 30.0], [403.143188, 31.0], [432.206207, 18.0], [454.241791, 14.0], [458.28241, 14.0], [487.246185, 24.0], [502.265015, 652.0], [544.280823, 93.0], [548.211304, 26.0], [548.259277, 16.0], [574.281921, 999.0], [574.331482, 11.0], [579.24939, 21.0], [586.29541, 53.0], [596.222229, 16.0], [604.301575, 65.0], [610.247375, 16.0], [618.169983, 27.0], [618.252502, 22.0], [618.301575, 41.0], [620.287781, 33.0], [628.241577, 22.0], [628.307983, 33.0], [646.247986, 11.0], [646.301819, 51.0], [664.179626, 63.0], [664.227112, 46.0], [664.254272, 86.0], [664.317078, 829.0], [664.381409, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 614.3446 Da; putative annotation: N/A; putative formula: C29H51N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:6244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345659", "EXTRACTSCAN": "24120", "SCANS": "24120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7o-0000003900-77b269c5004f6f473a92"}, "peaks": [[224.104095, 12.0], [233.124695, 24.0], [277.1185, 87.0], [403.240204, 12.0], [405.184601, 39.0], [572.281311, 26.0], [631.342712, 728.0], [673.353516, 76.0], [703.363281, 813.0], [715.371704, 73.0], [733.362488, 74.0], [757.375916, 27.0], [775.400085, 46.0], [790.836487, 16.0], [793.34668, 16.0], [793.39447, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hypaphorine (delta mass: 187.0643 Da; putative annotation: N/A; putative formula: C11H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS267:Person29_RBC_elder_NEG:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345660", "EXTRACTSCAN": "24121", "SCANS": "24121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-af2a0c1e8a495a5cd0f4"}, "peaks": [[142.061798, 10.0], [142.063095, 64.0], [142.064407, 153.0], [142.065704, 230.0], [142.067001, 240.0], [142.068207, 176.0], [142.069504, 84.0], [142.070801, 20.0], [186.049805, 122.0], [186.051697, 414.0], [186.053604, 784.0], [186.055496, 999.0], [186.057404, 898.0], [186.059402, 558.0], [186.061295, 213.0], [186.063202, 30.0], [197.259598, 10.0], [373.105194, 39.0], [373.110687, 86.0], [373.116089, 121.0], [373.121613, 119.0], [373.127014, 82.0], [373.132385, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 71.9881 Da; putative annotation: N/A; putative formula: CHN2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_delta_20_metabolomics_neg:scan:766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345661", "EXTRACTSCAN": "24122", "SCANS": "24122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1970000000-35fc3c170868067269a7"}, "peaks": [[55.420399, 77.0], [78.306602, 86.0], [92.784798, 86.0], [101.573997, 85.0], [122.059998, 131.0], [130.595398, 93.0], [138.055801, 112.0], [147.286301, 84.0], [148.042099, 387.0], [169.191193, 83.0], [174.133408, 76.0], [186.059204, 382.0], [198.023102, 163.0], [227.774796, 89.0], [230.048203, 999.0], [258.043213, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 120.0582 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S56_neg_1:scan:900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345662", "EXTRACTSCAN": "24123", "SCANS": "24123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9714000000-1fe08453aac1e161582e"}, "peaks": [[57.033699, 313.0], [59.012901, 538.0], [71.013, 239.0], [72.992203, 394.0], [73.028603, 401.0], [75.008003, 425.0], [79.956398, 211.0], [80.964302, 999.0], [83.049301, 136.0], [85.028603, 432.0], [87.007896, 417.0], [87.044098, 246.0], [96.959396, 139.0], [97.028603, 246.0], [99.044601, 244.0], [101.023499, 167.0], [101.060204, 133.0], [109.065201, 158.0], [111.044197, 213.0], [113.023399, 206.0], [113.060204, 226.0], [115.0392, 146.0], [123.0448, 150.0], [123.080704, 175.0], [125.060204, 253.0], [127.039299, 273.0], [135.081406, 139.0], [137.060196, 231.0], [139.076202, 177.0], [141.054504, 142.0], [147.029602, 245.0], [149.061096, 139.0], [151.075699, 187.0], [153.057205, 159.0], [153.091599, 148.0], [165.091705, 184.0], [167.071304, 249.0], [167.106796, 173.0], [177.093399, 258.0], [189.092102, 199.0], [201.066406, 171.0], [207.1035, 149.0], [220.097397, 290.0], [228.189606, 137.0], [269.104309, 214.0], [271.107391, 161.0], [315.01889, 211.0], [315.051514, 656.0], [315.096008, 802.0], [315.150391, 734.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 108.0569 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345663", "EXTRACTSCAN": "24124", "SCANS": "24124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9724000000-8efe641db81b753745bf"}, "peaks": [[57.0336, 126.0], [59.013, 358.0], [69.033699, 111.0], [71.013, 293.0], [72.992104, 464.0], [73.028503, 571.0], [75.007797, 337.0], [81.033501, 117.0], [83.048897, 121.0], [85.028603, 293.0], [87.007797, 327.0], [87.044296, 224.0], [95.049896, 120.0], [97.028297, 262.0], [99.044502, 217.0], [101.023499, 136.0], [110.023903, 154.0], [111.044403, 164.0], [113.059898, 111.0], [115.0392, 101.0], [122.0168, 96.0], [123.044502, 124.0], [125.059998, 219.0], [127.039902, 132.0], [129.055298, 99.0], [135.0811, 116.0], [137.060806, 129.0], [139.039597, 139.0], [139.076096, 95.0], [151.075104, 197.0], [153.054504, 112.0], [153.067398, 133.0], [153.092194, 164.0], [163.075607, 154.0], [163.112396, 112.0], [167.070496, 178.0], [177.127396, 103.0], [193.086594, 100.0], [195.065796, 109.0], [207.102097, 137.0], [213.072495, 104.0], [219.093704, 214.0], [219.119904, 498.0], [223.096298, 96.0], [281.112488, 106.0], [313.131287, 104.0], [327.107086, 126.0], [327.14679, 151.0], [345.111511, 999.0], [345.161987, 675.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE10 (delta mass: 258.1988 Da; putative annotation: N/A; putative formula: C18H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ118_neg_1:scan:3649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345664", "EXTRACTSCAN": "24125", "SCANS": "24125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pkj-9212200000-74279e8e0bc8a64b4457"}, "peaks": [[57.033401, 458.0], [58.4804, 220.0], [59.012699, 894.0], [59.382301, 236.0], [62.963402, 301.0], [71.012802, 294.0], [72.991898, 263.0], [73.028099, 385.0], [78.9179, 424.0], [79.955902, 335.0], [80.964104, 351.0], [83.048897, 263.0], [85.028297, 369.0], [86.351997, 242.0], [87.007599, 485.0], [87.0439, 311.0], [96.9589, 846.0], [97.609596, 275.0], [100.083199, 224.0], [109.064598, 313.0], [113.023499, 343.0], [126.903397, 503.0], [175.111694, 231.0], [223.096603, 851.0], [257.193115, 324.0], [275.2005, 311.0], [301.219299, 339.0], [319.227905, 400.0], [345.243408, 327.0], [347.220795, 319.0], [363.177795, 287.0], [389.234802, 511.0], [407.200287, 318.0], [407.25, 299.0], [451.240509, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 254.0921 Da; putative annotation: N/A; putative formula: C9H19O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345665", "EXTRACTSCAN": "24126", "SCANS": "24126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9860500000-1289706337041b8171e2"}, "peaks": [[51.355598, 30.0], [53.650799, 31.0], [57.033199, 50.0], [59.012501, 177.0], [59.014999, 31.0], [71.012398, 242.0], [73.028099, 41.0], [74.166298, 28.0], [75.007301, 225.0], [79.955704, 46.0], [85.028, 397.0], [87.007202, 119.0], [89.023003, 66.0], [91.794502, 38.0], [95.0121, 67.0], [96.958603, 65.0], [99.007301, 102.0], [99.7575, 30.0], [113.023003, 513.0], [119.048599, 86.0], [124.750298, 31.0], [131.640106, 32.0], [135.043701, 674.0], [151.002396, 294.0], [167.307999, 34.0], [175.024094, 48.0], [176.992096, 36.0], [204.114899, 86.0], [205.121399, 44.0], [210.863602, 40.0], [248.104904, 94.0], [262.107086, 34.0], [270.089111, 54.0], [271.061401, 296.0], [271.095306, 554.0], [447.128387, 999.0], [447.22879, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 168.1159 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345666", "EXTRACTSCAN": "24127", "SCANS": "24127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4920100000-49579c7976a211d2a748"}, "peaks": [[50.442402, 40.0], [57.8596, 51.0], [59.012402, 207.0], [69.033302, 309.0], [71.012497, 271.0], [73.027802, 91.0], [85.028297, 440.0], [89.0233, 345.0], [97.028099, 66.0], [101.023201, 259.0], [113.023598, 110.0], [115.038803, 71.0], [119.033798, 68.0], [121.064499, 118.0], [133.028595, 139.0], [137.022995, 354.0], [138.383896, 53.0], [149.0448, 58.0], [161.024002, 115.0], [161.044693, 102.0], [165.055405, 65.0], [171.138199, 191.0], [179.034302, 194.0], [183.101807, 108.0], [185.117599, 999.0], [198.645996, 53.0], [199.133606, 502.0], [209.044693, 91.0], [209.117996, 80.0], [227.128998, 396.0], [239.055603, 146.0], [297.119598, 90.0], [463.217804, 257.0], [465.141296, 175.0], [509.131989, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 150.0321 Da; putative annotation: Vanillic acid_CID15_170906; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_60_Top10_posneg:scan:1231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345667", "EXTRACTSCAN": "24128", "SCANS": "24128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-5900000000-e362a143f8f0b8577062"}, "peaks": [[65.002701, 133.0], [65.002998, 166.0], [65.003197, 124.0], [71.013, 129.0], [71.013298, 237.0], [71.013496, 339.0], [71.013802, 300.0], [71.014099, 181.0], [72.992699, 145.0], [72.992996, 161.0], [72.993301, 110.0], [75.008598, 116.0], [85.028603, 152.0], [85.028999, 314.0], [85.029297, 487.0], [85.029701, 497.0], [85.030098, 322.0], [85.030403, 154.0], [87.008797, 104.0], [91.0186, 130.0], [91.018997, 170.0], [91.019402, 134.0], [95.013603, 147.0], [95.014, 179.0], [95.014503, 132.0], [99.008301, 112.0], [99.008698, 161.0], [99.009201, 142.0], [113.023102, 241.0], [113.023598, 492.0], [113.0242, 761.0], [113.024803, 759.0], [113.025299, 488.0], [113.025902, 233.0], [123.0439, 113.0], [123.044502, 201.0], [123.045197, 273.0], [123.045799, 224.0], [123.046501, 132.0], [167.031693, 97.0], [167.0327, 335.0], [167.033707, 663.0], [167.034698, 999.0], [167.035797, 952.0], [167.036804, 601.0], [167.037796, 276.0], [193.033096, 92.0], [193.034393, 153.0], [193.035706, 177.0], [193.037003, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 108.0218 Da; putative annotation: maltol; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086631:20190730_ZURICH_NEG_AR13_wk40:scan:741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345668", "EXTRACTSCAN": "24129", "SCANS": "24129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7950000000-3fdc79f0829add854f03"}, "peaks": [[57.034, 184.0], [59.013401, 506.0], [71.013496, 439.0], [72.992897, 351.0], [73.029297, 316.0], [75.008698, 322.0], [79.957298, 999.0], [80.964996, 417.0], [85.029503, 380.0], [87.008797, 628.0], [96.960197, 937.0], [97.029602, 182.0], [99.044998, 226.0], [101.024696, 609.0], [109.029602, 246.0], [111.045502, 200.0], [113.024597, 322.0], [115.0401, 169.0], [123.045502, 382.0], [125.024597, 433.0], [125.061203, 258.0], [127.040604, 173.0], [131.035599, 298.0], [135.045593, 170.0], [137.025497, 196.0], [137.061493, 218.0], [137.097504, 303.0], [139.040207, 245.0], [143.035507, 328.0], [153.055603, 177.0], [155.035599, 208.0], [163.042892, 430.0], [163.076508, 464.0], [163.113297, 178.0], [165.055695, 212.0], [165.068207, 173.0], [179.0466, 296.0], [181.087601, 244.0], [189.059601, 465.0], [207.032806, 732.0], [207.067093, 184.0], [225.059692, 393.0], [225.113403, 201.0], [243.033997, 340.0], [255.018295, 173.0], [257.048615, 578.0], [269.047913, 202.0], [269.102814, 179.0], [287.052704, 847.0], [287.0802, 766.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 558.1811 Da; putative annotation: 8-Oxo-9-(3,4,5-trimethoxyphenyl)-5,5a,6,8,8a,9-hexahydrofuro[3',4':6,7]naphtho[2,3-d][1,3]dioxol-5-yl hexopyranoside; putative formula: C28H30O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345669", "EXTRACTSCAN": "24130", "SCANS": "24130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9711000000-44c5aa7b31ff4e1f8958"}, "peaks": [[59.012402, 604.0], [66.655602, 630.0], [68.773499, 506.0], [71.013496, 582.0], [73.028297, 736.0], [89.023697, 649.0], [92.295097, 601.0], [95.086304, 567.0], [96.304199, 571.0], [99.126801, 525.0], [101.024101, 798.0], [108.925903, 721.0], [111.635101, 747.0], [131.034698, 999.0], [161.044601, 876.0], [174.732193, 700.0], [221.916702, 793.0], [301.112213, 621.0], [395.118591, 651.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 236.1415 Da; putative annotation: N/A; putative formula: C14H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345670", "EXTRACTSCAN": "24131", "SCANS": "24131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910000000-28cf6da89619bbdb0d08"}, "peaks": [[57.033501, 260.0], [59.012798, 627.0], [71.012802, 432.0], [72.992104, 865.0], [73.028503, 746.0], [75.007599, 653.0], [83.012497, 238.0], [83.048897, 174.0], [85.028297, 498.0], [87.007896, 562.0], [87.044197, 183.0], [89.023201, 202.0], [95.049103, 287.0], [97.028397, 468.0], [97.064697, 162.0], [99.007896, 269.0], [99.0438, 281.0], [101.023399, 370.0], [107.0495, 199.0], [109.028397, 223.0], [111.043999, 426.0], [113.023201, 338.0], [113.059601, 244.0], [115.038902, 315.0], [121.064796, 174.0], [123.044098, 318.0], [125.023697, 196.0], [125.059898, 328.0], [127.039101, 228.0], [135.044495, 211.0], [137.023102, 173.0], [137.059296, 370.0], [139.038696, 233.0], [139.075302, 187.0], [141.054703, 233.0], [143.034103, 158.0], [145.049896, 177.0], [149.059402, 251.0], [151.038895, 291.0], [153.055099, 277.0], [161.061096, 163.0], [162.839096, 157.0], [163.075897, 243.0], [191.070908, 219.0], [193.085602, 192.0], [195.065094, 184.0], [219.0466, 999.0], [219.067596, 249.0], [291.123291, 238.0], [473.159485, 712.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Benzyloxygramine CollisionEnergy:102040 (delta mass: 18.0897 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project11_P1_A_25662b35-e4c8-4561-9da7-3048b84f42fd_L_025_Neg_24May18_Lola-WCSH7804:scan:585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345671", "EXTRACTSCAN": "24132", "SCANS": "24132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0190000000-937321662013ef4efbe8"}, "peaks": [[153.047104, 176.0], [171.155304, 134.0], [187.364105, 84.0], [210.2173, 227.0], [211.084793, 224.0], [239.154099, 293.0], [253.192001, 345.0], [279.142914, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 342.1229 Da; putative annotation: N/A; putative formula: C19H14N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:5904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345672", "EXTRACTSCAN": "24133", "SCANS": "24133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lxx-6504675797-f8c779f5fb9455dabd99"}, "peaks": [[25.165501, 172.0], [143.028198, 201.0], [161.040298, 602.0], [179.054398, 172.0], [300.052002, 172.0], [341.106903, 402.0], [342.11731, 172.0], [362.998596, 172.0], [423.031494, 172.0], [425.126801, 402.0], [443.1492, 402.0], [495.010895, 172.0], [501.589508, 172.0], [503.180298, 999.0], [546.346497, 172.0], [595.276794, 172.0], [645.12323, 201.0], [647.170227, 172.0], [654.833008, 172.0], [664.651489, 172.0], [664.945007, 172.0], [665.158813, 201.0], [747.073914, 201.0], [755.405701, 172.0], [755.606628, 172.0], [774.494202, 172.0], [776.584106, 172.0], [779.151489, 172.0], [785.082275, 172.0], [787.162781, 172.0], [805.55658, 172.0], [807.160889, 172.0], [826.165222, 172.0], [835.965576, 172.0], [845.292603, 172.0], [865.428284, 172.0], [867.045593, 172.0], [867.215271, 172.0], [887.144226, 172.0], [898.05249, 172.0], [906.169617, 172.0], [911.469788, 172.0], [919.106018, 172.0], [927.000793, 172.0], [942.956482, 172.0], [947.091003, 172.0], [947.346191, 201.0], [953.047302, 172.0], [1001.427185, 172.0], [1007.33313, 803.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 124.0527 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_015:scan:1556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345673", "EXTRACTSCAN": "24134", "SCANS": "24134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9700000000-afd9e6c3fe1305a960f4"}, "peaks": [[55.018101, 177.0], [57.033699, 488.0], [59.012699, 999.0], [61.179001, 147.0], [64.779999, 173.0], [69.033302, 573.0], [70.540901, 159.0], [71.012604, 338.0], [72.991997, 321.0], [73.028603, 458.0], [83.048798, 488.0], [85.027901, 602.0], [87.007202, 223.0], [93.033302, 214.0], [95.048599, 505.0], [96.957397, 158.0], [97.028603, 307.0], [98.0354, 283.0], [99.044701, 223.0], [101.555099, 155.0], [107.048599, 419.0], [109.064697, 375.0], [111.042999, 672.0], [115.0383, 159.0], [121.064201, 677.0], [123.044502, 362.0], [123.0802, 195.0], [125.059303, 405.0], [137.059692, 326.0], [139.074005, 544.0], [149.059799, 254.0], [151.074997, 410.0], [163.075699, 397.0], [301.606689, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 284.2251 Da; putative annotation: N/A; putative formula: C19H28N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC02:scan:35870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345674", "EXTRACTSCAN": "24135", "SCANS": "24135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090200000-5283a401e4759651dbfa"}, "peaks": [[242.546799, 164.0], [255.2285, 595.0], [255.231094, 171.0], [256.099915, 342.0], [256.234711, 999.0], [481.293304, 478.0], [483.191315, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 128.0838 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:8048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345675", "EXTRACTSCAN": "24136", "SCANS": "24136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-6942000000-db4fe3df93f550952eae"}, "peaks": [[52.639801, 49.0], [59.013199, 760.0], [65.173698, 49.0], [69.906601, 45.0], [71.013298, 348.0], [74.0522, 44.0], [78.436798, 57.0], [79.365898, 43.0], [85.029099, 197.0], [89.024101, 765.0], [91.9151, 74.0], [93.034203, 54.0], [101.024101, 439.0], [113.024597, 146.0], [119.035004, 337.0], [122.7826, 58.0], [129.019196, 80.0], [143.035202, 62.0], [145.029602, 50.0], [149.945297, 53.0], [156.618195, 54.0], [161.0242, 93.0], [161.308701, 51.0], [163.039993, 129.0], [164.816101, 57.0], [173.008896, 89.0], [173.045502, 119.0], [175.040207, 58.0], [176.011505, 85.0], [191.035202, 258.0], [191.056107, 999.0], [192.059601, 80.0], [193.050903, 73.0], [205.013794, 89.0], [206.993393, 124.0], [211.310501, 51.0], [217.804306, 55.0], [218.993607, 188.0], [219.029694, 141.0], [221.008698, 59.0], [240.111893, 56.0], [251.056396, 219.0], [254.991806, 52.0], [263.019806, 164.0], [279.015198, 124.0], [295.045013, 121.0], [299.761597, 65.0], [301.579987, 60.0], [307.010315, 167.0], [337.149994, 650.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 656.2912 Da; putative annotation: N/A; putative formula: C30H48N4O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.363000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S76_neg_1:scan:793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345676", "EXTRACTSCAN": "24137", "SCANS": "24137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fga-9612000000-478347e5d6fe4a0cac62"}, "peaks": [[59.012798, 370.0], [68.121902, 113.0], [69.0336, 147.0], [71.012802, 580.0], [73.028503, 628.0], [83.012604, 242.0], [84.020798, 244.0], [85.028397, 439.0], [85.999802, 168.0], [91.258003, 123.0], [91.726501, 115.0], [95.013199, 163.0], [97.028198, 206.0], [99.007797, 159.0], [99.044403, 634.0], [100.431602, 134.0], [101.023499, 815.0], [109.028297, 116.0], [117.054703, 321.0], [125.0243, 154.0], [135.554901, 132.0], [135.567307, 123.0], [142.026001, 139.0], [157.049393, 233.0], [165.054001, 144.0], [175.061005, 999.0], [217.072403, 253.0], [225.026398, 136.0], [225.046494, 183.0], [234.753494, 122.0], [265.960388, 128.0], [335.135986, 923.0], [395.156494, 390.0], [421.171509, 190.0], [571.630127, 112.0], [662.831177, 139.0], [671.273193, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 96.0125 Da; putative annotation: N/A; putative formula: C5H5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:1454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345677", "EXTRACTSCAN": "24138", "SCANS": "24138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9730000000-0178aa6e62768298ce01"}, "peaks": [[52.998199, 254.0], [57.033501, 392.0], [59.012798, 755.0], [61.671299, 295.0], [64.152, 288.0], [66.786003, 312.0], [69.597298, 285.0], [72.992104, 568.0], [73.028503, 999.0], [80.964203, 683.0], [85.028503, 357.0], [87.007896, 737.0], [88.829903, 278.0], [91.909302, 280.0], [93.912804, 248.0], [95.625999, 270.0], [97.028503, 468.0], [99.007698, 432.0], [101.023399, 515.0], [105.9086, 243.0], [107.049202, 394.0], [109.029099, 266.0], [109.064903, 312.0], [111.008003, 300.0], [113.0233, 277.0], [117.315498, 295.0], [118.536499, 260.0], [123.589897, 232.0], [125.060303, 349.0], [126.358498, 228.0], [129.342606, 273.0], [130.614395, 253.0], [136.802002, 276.0], [137.060196, 438.0], [139.039703, 359.0], [159.080597, 260.0], [165.055603, 413.0], [166.967697, 290.0], [175.075607, 309.0], [203.106995, 480.0], [205.087006, 326.0], [209.912003, 603.0], [209.925095, 545.0], [209.934906, 390.0], [213.128799, 348.0], [260.668213, 253.0], [303.505615, 500.0], [406.116913, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 284.179 Da; putative annotation: N/A; putative formula: C12H24N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_54_T10_NEG:scan:2759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345678", "EXTRACTSCAN": "24139", "SCANS": "24139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100100000-f736014982bbf7a82d4b"}, "peaks": [[57.034, 170.0], [71.012497, 250.0], [71.0131, 420.0], [71.013603, 508.0], [71.014198, 367.0], [71.014801, 198.0], [72.992104, 184.0], [72.992599, 262.0], [72.993202, 230.0], [72.993797, 135.0], [75.007103, 345.0], [75.007698, 673.0], [75.008301, 999.0], [75.008904, 915.0], [75.009598, 559.0], [75.010201, 231.0], [79.956596, 174.0], [79.957298, 225.0], [79.957901, 167.0], [81.9515, 152.0], [81.952202, 285.0], [81.952904, 412.0], [81.953697, 367.0], [81.954399, 220.0], [85.027802, 224.0], [85.028503, 415.0], [85.029297, 576.0], [85.029999, 473.0], [85.0308, 275.0], [87.0084, 174.0], [87.009201, 158.0], [96.959099, 215.0], [96.959999, 316.0], [96.960899, 283.0], [96.9618, 170.0], [113.023102, 215.0], [113.0242, 314.0], [113.025398, 282.0], [113.026497, 169.0], [195.046005, 121.0], [195.048599, 257.0], [195.051193, 400.0], [195.053802, 389.0], [195.056396, 247.0], [195.058899, 115.0], [479.210602, 200.0], [479.220612, 346.0], [479.230499, 444.0], [479.240387, 341.0], [479.250397, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 409.1594 Da; putative annotation: N/A; putative formula: C17H31NO6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345679", "EXTRACTSCAN": "24140", "SCANS": "24140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3830900000-f13781ba67b28f5eb927"}, "peaks": [[59.0135, 27.0], [59.730701, 11.0], [71.013603, 34.0], [83.014503, 11.0], [83.050003, 16.0], [85.029602, 19.0], [87.008598, 161.0], [89.024399, 84.0], [98.060898, 22.0], [100.040298, 25.0], [101.024399, 32.0], [106.406998, 11.0], [109.029198, 29.0], [113.024002, 29.0], [115.164902, 11.0], [119.034798, 63.0], [119.139, 10.0], [120.002403, 11.0], [126.056, 14.0], [127.040001, 163.0], [131.034805, 15.0], [142.0504, 14.0], [143.034805, 16.0], [145.050598, 214.0], [146.162292, 11.0], [161.045593, 27.0], [168.066299, 14.0], [170.045807, 162.0], [179.056, 114.0], [191.125107, 12.0], [203.462296, 13.0], [251.491806, 13.0], [290.088287, 369.0], [334.906891, 12.0], [351.305298, 14.0], [370.861206, 14.0], [426.116394, 12.0], [426.161896, 999.0], [559.467102, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 158.1102 Da; putative annotation: N/A; putative formula: C12H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:2349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345680", "EXTRACTSCAN": "24141", "SCANS": "24141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9411000000-1b8c7d34adb912c493cd"}, "peaks": [[57.033501, 999.0], [59.012798, 973.0], [71.012901, 430.0], [73.028503, 328.0], [80.964104, 435.0], [83.049004, 318.0], [85.028297, 745.0], [86.024597, 273.0], [86.788696, 219.0], [87.007698, 311.0], [93.502098, 222.0], [96.959602, 375.0], [97.028198, 369.0], [107.048897, 402.0], [109.064903, 351.0], [111.043503, 271.0], [123.044998, 267.0], [135.079895, 283.0], [151.103897, 231.0], [175.1129, 282.0], [178.247406, 398.0], [199.111603, 336.0], [243.141098, 377.0], [261.154205, 465.0], [305.146912, 406.0], [349.136292, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indarubicin (delta mass: 67.9959 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:2230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345681", "EXTRACTSCAN": "24142", "SCANS": "24142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0191000000-720576c90bea67e6d1af"}, "peaks": [[59.013699, 19.0], [106.066299, 45.0], [134.061401, 39.0], [139.113098, 27.0], [150.056198, 15.0], [151.113007, 37.0], [163.074493, 32.0], [169.123505, 22.0], [171.102997, 62.0], [178.051498, 16.0], [211.133896, 19.0], [213.113907, 15.0], [217.084793, 779.0], [218.088303, 82.0], [223.124496, 69.0], [229.144699, 19.0], [241.082504, 17.0], [261.074585, 999.0], [262.078003, 114.0], [267.114105, 112.0], [268.116913, 16.0], [285.072815, 62.0], [311.104614, 16.0], [311.223694, 21.0], [328.220795, 24.0], [329.062897, 201.0], [329.233887, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABITOL(D) (delta mass: 223.9997 Da; putative annotation: N/A; putative formula: C9H9N2O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_062:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345682", "EXTRACTSCAN": "24143", "SCANS": "24143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9411000000-210271924a3dfc81189b"}, "peaks": [[59.012798, 623.0], [61.347099, 66.0], [71.013, 143.0], [80.964401, 75.0], [87.007599, 186.0], [89.023201, 198.0], [96.958801, 999.0], [101.023003, 230.0], [115.038902, 176.0], [120.896698, 64.0], [133.049301, 424.0], [156.815598, 76.0], [174.237793, 62.0], [241.002106, 129.0], [280.476807, 75.0], [295.101013, 181.0], [313.054199, 100.0], [371.1474, 70.0], [375.0578, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 498.3181 Da; putative annotation: N/A; putative formula: C32H42N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-7-Neg_01_5819:scan:5343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345683", "EXTRACTSCAN": "24144", "SCANS": "24144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-0912134000-ce9edeed346fd0a80021"}, "peaks": [[101.0233, 547.0], [103.004303, 394.0], [105.008102, 496.0], [112.987602, 386.0], [113.024002, 394.0], [132.047104, 211.0], [157.0159, 394.0], [193.036804, 350.0], [194.256302, 233.0], [228.316696, 248.0], [246.448105, 190.0], [284.025513, 175.0], [376.953888, 175.0], [378.78299, 153.0], [381.22879, 219.0], [394.822113, 357.0], [415.096497, 175.0], [457.010895, 175.0], [472.606903, 175.0], [504.775299, 248.0], [510.85379, 306.0], [529.715515, 190.0], [533.462402, 175.0], [576.983826, 277.0], [587.220093, 255.0], [625.332275, 386.0], [691.033997, 219.0], [691.338074, 999.0], [691.62262, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 62.0019 Da; putative annotation: N/A; putative formula: C2H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:2669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345684", "EXTRACTSCAN": "24145", "SCANS": "24145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-4197000000-6624309ded9238003eb1"}, "peaks": [[59.054401, 15.0], [65.3479, 18.0], [71.012398, 343.0], [74.0233, 17.0], [80.963799, 106.0], [92.659798, 40.0], [97.999603, 543.0], [116.070396, 35.0], [117.017998, 21.0], [117.193001, 17.0], [121.028198, 28.0], [123.043999, 69.0], [135.607101, 18.0], [160.052505, 112.0], [164.070999, 25.0], [175.075699, 39.0], [199.108597, 27.0], [219.065399, 38.0], [228.207306, 18.0], [229.051697, 21.0], [233.046005, 18.0], [243.067093, 226.0], [243.1353, 31.0], [244.074493, 191.0], [257.082794, 468.0], [258.054413, 80.0], [258.09079, 85.0], [259.100708, 41.0], [269.083313, 89.0], [271.098694, 20.0], [272.071014, 37.0], [273.079193, 103.0], [283.097992, 134.0], [284.106689, 558.0], [293.093597, 36.0], [297.113892, 33.0], [299.1315, 152.0], [299.160095, 18.0], [302.117096, 326.0], [313.113708, 24.0], [315.155792, 25.0], [317.140411, 34.0], [329.111206, 21.0], [331.1203, 236.0], [343.119904, 999.0], [357.099213, 92.0], [361.1297, 104.0], [375.109406, 128.0], [405.126099, 93.0], [405.252014, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 80.1293 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:1956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345685", "EXTRACTSCAN": "24146", "SCANS": "24146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0036-0900000000-09d6da1fcc80810cc7db"}, "peaks": [[79.958298, 16.0], [96.960999, 18.0], [106.043098, 14.0], [133.030594, 85.0], [134.037506, 977.0], [149.060303, 173.0], [178.027206, 578.0], [193.050995, 999.0], [229.0177, 14.0], [273.008911, 67.0], [273.17099, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1018.491 Da; putative annotation: N/A; putative formula: C51H62N20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1197.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345686", "EXTRACTSCAN": "24147", "SCANS": "24147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000001-23dce1df15ffbb8f3b76"}, "peaks": [[85.028397, 171.0], [87.007698, 55.0], [89.023399, 287.0], [95.012901, 99.0], [97.028297, 46.0], [101.023499, 416.0], [105.370697, 43.0], [113.023499, 583.0], [124.015602, 118.0], [125.023399, 69.0], [131.033401, 54.0], [143.033798, 108.0], [149.044205, 70.0], [161.044907, 999.0], [179.054993, 43.0], [195.759598, 38.0], [303.158203, 173.0], [323.097595, 70.0], [519.843079, 41.0], [520.09198, 41.0], [644.166382, 36.0], [734.062378, 38.0], [795.456726, 55.0], [807.445801, 44.0], [939.480774, 45.0], [957.501709, 278.0], [999.506897, 69.0], [1101.546021, 57.0], [1103.820435, 49.0], [1119.566772, 90.0], [1161.564331, 45.0], [1197.550781, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 477.1582 Da; putative annotation: N/A; putative formula: C23H23N7O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "818.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345687", "EXTRACTSCAN": "24148", "SCANS": "24148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0401141970-4a4684550a3a2fb9eb31"}, "peaks": [[73.030602, 78.0], [87.010597, 75.0], [101.027298, 172.0], [143.047195, 193.0], [161.044998, 166.0], [179.054596, 405.0], [221.070908, 45.0], [323.102112, 127.0], [341.105988, 223.0], [468.128113, 218.0], [503.173096, 181.0], [545.179077, 188.0], [596.195129, 591.0], [677.211487, 262.0], [707.233521, 161.0], [737.245728, 274.0], [758.244629, 999.0], [758.751221, 389.0], [818.262573, 375.0], [818.28717, 115.0], [818.319275, 404.0], [818.375488, 58.0], [818.419617, 577.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,4-Butanetriol (delta mass: 14.0157 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "119.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:STD_MIX3_60stepped_1E5_Top5_1:scan:1630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345688", "EXTRACTSCAN": "24149", "SCANS": "24149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9000000000-b0ca00581001a4b63374"}, "peaks": [[57.033699, 72.0], [57.033901, 109.0], [57.0341, 103.0], [57.034401, 64.0], [59.012501, 64.0], [59.012699, 204.0], [59.012901, 497.0], [59.0131, 817.0], [59.013401, 958.0], [59.013599, 684.0], [59.013802, 372.0], [59.014, 105.0], [71.012901, 68.0], [71.013199, 120.0], [71.013496, 160.0], [71.013802, 131.0], [71.014, 78.0], [71.049202, 65.0], [71.0495, 126.0], [71.049797, 186.0], [71.050102, 169.0], [71.0504, 104.0], [73.028099, 76.0], [73.028397, 276.0], [73.028702, 601.0], [73.028999, 952.0], [73.029297, 999.0], [73.029602, 661.0], [73.0299, 332.0], [73.030197, 93.0], [83.049698, 73.0], [83.050003, 105.0], [83.0504, 92.0], [87.044098, 84.0], [87.044502, 173.0], [87.044899, 267.0], [87.045303, 260.0], [87.0457, 166.0], [87.045998, 79.0], [101.060303, 95.0], [101.060799, 119.0], [101.061302, 89.0], [118.896698, 77.0], [118.897301, 69.0], [119.0345, 83.0], [119.035103, 98.0], [119.035797, 69.0], [119.070801, 106.0], [119.071404, 124.0], [119.072098, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 488.315 Da; putative annotation: N/A; putative formula: C30H40N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345689", "EXTRACTSCAN": "24150", "SCANS": "24150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rm-9510010000-ef1d55ba72fefb586252"}, "peaks": [[57.033501, 213.0], [59.012901, 296.0], [60.592999, 75.0], [68.994698, 259.0], [69.0336, 195.0], [71.012802, 257.0], [72.992104, 453.0], [73.028503, 243.0], [75.007599, 83.0], [83.012802, 104.0], [83.049103, 193.0], [85.028397, 866.0], [87.007896, 417.0], [87.0439, 278.0], [95.012802, 211.0], [97.028297, 244.0], [99.007698, 949.0], [99.043999, 326.0], [101.023499, 140.0], [109.028702, 79.0], [109.065201, 87.0], [111.008202, 103.0], [111.080597, 80.0], [112.984299, 336.0], [113.0233, 638.0], [121.064903, 89.0], [123.007896, 145.0], [123.044502, 71.0], [123.080399, 155.0], [127.038696, 89.0], [137.022903, 66.0], [141.018494, 999.0], [153.056595, 76.0], [159.029099, 195.0], [163.038605, 139.0], [217.084106, 71.0], [217.123596, 93.0], [218.586899, 298.0], [267.160309, 74.0], [289.145386, 87.0], [291.15921, 95.0], [303.275696, 93.0], [329.180298, 74.0], [423.876099, 74.0], [429.700989, 72.0], [505.321014, 393.0], [506.320404, 133.0], [507.299408, 464.0], [508.293488, 129.0], [665.358704, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 530.289 Da; putative annotation: N/A; putative formula: C31H46O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345690", "EXTRACTSCAN": "24151", "SCANS": "24151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9500020000-fb72ab2bd2dbbe32bc9d"}, "peaks": [[57.033501, 225.0], [59.012699, 163.0], [69.033501, 142.0], [71.012802, 329.0], [71.049103, 122.0], [72.991997, 269.0], [73.028503, 316.0], [75.007698, 99.0], [83.049103, 119.0], [85.028503, 593.0], [87.007599, 282.0], [87.044098, 271.0], [95.012604, 133.0], [95.0494, 70.0], [97.028603, 205.0], [99.007698, 999.0], [99.044197, 410.0], [101.023003, 75.0], [109.064697, 71.0], [111.007599, 68.0], [111.044098, 70.0], [112.9842, 116.0], [113.023499, 503.0], [121.0644, 121.0], [123.0075, 104.0], [123.080704, 70.0], [125.059799, 92.0], [137.096207, 96.0], [140.010406, 62.0], [141.018494, 768.0], [151.112198, 91.0], [153.091202, 70.0], [158.021301, 76.0], [159.029099, 242.0], [218.309494, 177.0], [443.313385, 69.0], [459.315002, 195.0], [461.328888, 143.0], [487.306396, 79.0], [503.301514, 180.0], [505.314087, 199.0], [531.299072, 139.0], [547.289673, 404.0], [548.296387, 130.0], [549.303772, 205.0], [589.30011, 81.0], [689.319824, 124.0], [690.31543, 70.0], [691.33783, 74.0], [707.320312, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 216.1521 Da; putative annotation: N/A; putative formula: C8H20N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_078:scan:3409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345691", "EXTRACTSCAN": "24152", "SCANS": "24152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9641000000-754fbc3a15cc7cf22c39"}, "peaks": [[57.033401, 847.0], [59.0126, 999.0], [69.033302, 142.0], [71.048798, 311.0], [72.991699, 448.0], [73.028099, 480.0], [83.048599, 270.0], [85.028099, 344.0], [87.007103, 531.0], [87.0439, 221.0], [95.049301, 170.0], [97.028297, 220.0], [97.064301, 280.0], [99.008202, 169.0], [99.044197, 251.0], [109.064201, 198.0], [111.043297, 238.0], [111.079498, 186.0], [113.023399, 271.0], [113.059502, 162.0], [121.064796, 284.0], [123.079697, 222.0], [125.0588, 238.0], [137.057404, 179.0], [137.096802, 244.0], [139.040604, 156.0], [139.074097, 287.0], [149.093903, 186.0], [151.1129, 130.0], [153.091599, 162.0], [165.0905, 173.0], [178.254303, 246.0], [185.134399, 160.0], [191.106705, 231.0], [203.105392, 160.0], [203.143402, 178.0], [205.121506, 187.0], [207.140503, 133.0], [215.142395, 200.0], [217.118896, 170.0], [217.159103, 224.0], [229.161697, 193.0], [243.173203, 383.0], [245.252197, 130.0], [261.184387, 412.0], [287.165802, 196.0], [305.177002, 254.0], [331.191589, 165.0], [349.1763, 262.0], [393.169586, 459.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 321.1388 Da; putative annotation: N/A; putative formula: C19H20N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:1866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345692", "EXTRACTSCAN": "24153", "SCANS": "24153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-9303000000-6962944aad63678d85b5"}, "peaks": [[55.0173, 87.0], [59.012501, 999.0], [60.0158, 170.0], [61.016602, 220.0], [61.940601, 78.0], [69.516296, 376.0], [71.012497, 747.0], [72.0158, 246.0], [73.016602, 110.0], [73.027802, 89.0], [74.019997, 77.0], [78.957703, 136.0], [81.391098, 67.0], [83.012299, 101.0], [85.028, 201.0], [86.031502, 81.0], [89.022903, 268.0], [91.027199, 75.0], [96.779297, 145.0], [96.958702, 160.0], [101.023102, 394.0], [102.026398, 122.0], [109.0644, 148.0], [113.022697, 163.0], [119.033203, 142.0], [120.995697, 69.0], [122.067398, 149.0], [134.067703, 106.0], [146.531204, 78.0], [151.075394, 193.0], [152.078201, 216.0], [174.835007, 67.0], [174.851807, 64.0], [207.759903, 69.0], [315.13559, 111.0], [316.137695, 452.0], [360.126099, 372.0], [378.096191, 99.0], [378.142212, 128.0], [380.154785, 380.0], [392.155487, 399.0], [410.166687, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinoline-2,7-diol (delta mass: 162.0527 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-15V:scan:4836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345693", "EXTRACTSCAN": "24154", "SCANS": "24154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0903000000-c0b0f880443f66c06adb"}, "peaks": [[130.067398, 61.0], [163.039703, 21.0], [173.046295, 72.0], [173.511597, 15.0], [174.056, 999.0], [175.059494, 89.0], [191.054703, 17.0], [318.132294, 11.0], [336.038605, 20.0], [336.110901, 323.0], [336.145203, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 256.0793 Da; putative annotation: N/A; putative formula: C6H4N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345694", "EXTRACTSCAN": "24155", "SCANS": "24155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0907000000-dcece5b44f349e1de6c7"}, "peaks": [[59.012501, 70.0], [62.815601, 66.0], [73.1343, 63.0], [91.250298, 60.0], [121.027702, 107.0], [122.036201, 70.0], [127.0495, 67.0], [136.727997, 59.0], [149.023102, 521.0], [150.030899, 450.0], [150.041107, 68.0], [153.860901, 60.0], [164.046295, 76.0], [165.054306, 476.0], [195.065201, 883.0], [314.115387, 160.0], [329.139496, 999.0], [377.114105, 110.0], [377.160309, 988.0], [448.252899, 68.0], [585.25293, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val-Phe (delta mass: 323.2222 Da; putative annotation: N/A; putative formula: C18H25N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.405000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:3:scan:1802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345695", "EXTRACTSCAN": "24156", "SCANS": "24156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-0769000000-536ee416f3bb3395f9c0"}, "peaks": [[99.299698, 103.0], [127.0513, 130.0], [147.0448, 160.0], [164.071198, 786.0], [208.109497, 369.0], [209.092896, 266.0], [217.279495, 88.0], [226.120193, 135.0], [330.182892, 161.0], [374.1716, 999.0], [378.098999, 98.0], [428.619812, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 486.162 Da; putative annotation: 3'-Galactosyllactose; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:6871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345696", "EXTRACTSCAN": "24157", "SCANS": "24157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-2605498720-d50267482e4bfa3eb3e5"}, "peaks": [[59.009998, 219.0], [61.985199, 125.0], [71.014503, 219.0], [141.012802, 437.0], [142.012604, 125.0], [143.034393, 219.0], [143.987305, 125.0], [156.9888, 125.0], [161.043594, 656.0], [179.056305, 219.0], [281.080994, 219.0], [323.099091, 125.0], [341.105011, 968.0], [383.120514, 562.0], [425.126312, 343.0], [443.157806, 562.0], [485.155304, 219.0], [501.587189, 125.0], [503.165405, 999.0], [516.924316, 125.0], [527.103088, 125.0], [545.156372, 437.0], [575.14978, 125.0], [580.947998, 125.0], [587.190796, 437.0], [605.174988, 343.0], [608.900818, 125.0], [612.106018, 125.0], [665.206421, 718.0], [666.889282, 125.0], [667.023621, 125.0], [677.170593, 125.0], [685.729797, 125.0], [688.85791, 125.0], [688.968506, 125.0], [695.016785, 125.0], [697.464294, 125.0], [706.81897, 125.0], [707.080627, 125.0], [707.203918, 718.0], [710.459229, 125.0], [719.474426, 125.0], [727.367126, 125.0], [730.877319, 125.0], [734.388489, 125.0], [748.890076, 125.0], [749.236328, 343.0], [783.148804, 125.0], [827.146484, 219.0], [827.267822, 562.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 162.0524 Da; putative annotation: L-(+)-Gulose - 30.0 eV; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345697", "EXTRACTSCAN": "24158", "SCANS": "24158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-2900000000-736de9c897f48873c008"}, "peaks": [[75.008499, 65.0], [83.0495, 61.0], [85.029099, 496.0], [87.008797, 67.0], [88.302002, 55.0], [89.024101, 334.0], [95.013603, 66.0], [101.0243, 232.0], [105.0196, 86.0], [107.923698, 52.0], [113.024399, 960.0], [119.034897, 126.0], [120.855797, 65.0], [127.040001, 545.0], [131.035294, 240.0], [133.015106, 69.0], [133.035507, 55.0], [143.034302, 65.0], [145.050995, 215.0], [157.013107, 69.0], [163.061203, 99.0], [175.024506, 102.0], [177.019608, 66.0], [191.056503, 546.0], [193.035202, 999.0], [249.862793, 60.0], [337.077911, 129.0], [355.088989, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 326.1374 Da; putative annotation: N/A; putative formula: C16H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098416_n:scan:407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345698", "EXTRACTSCAN": "24159", "SCANS": "24159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9j-9700000000-0da7d60f57ef7a51193e"}, "peaks": [[51.5131, 81.0], [56.634602, 84.0], [59.012402, 410.0], [71.012299, 240.0], [73.028, 205.0], [75.257103, 97.0], [81.348503, 90.0], [87.656601, 105.0], [89.023003, 999.0], [96.967903, 122.0], [99.007301, 238.0], [101.022903, 414.0], [112.984001, 127.0], [122.474503, 106.0], [131.033493, 207.0], [149.044205, 636.0], [151.039703, 157.0], [152.994904, 218.0], [159.101807, 295.0], [165.019104, 129.0], [263.055603, 107.0], [390.890106, 114.0], [475.174103, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 188.0841 Da; putative annotation: N/A; putative formula: C5H12N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345699", "EXTRACTSCAN": "24160", "SCANS": "24160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9722000000-f9108ad432b5097c9abd"}, "peaks": [[55.018002, 184.0], [57.0336, 268.0], [59.012798, 490.0], [69.033501, 206.0], [71.012802, 335.0], [72.992203, 704.0], [73.028503, 876.0], [75.007797, 352.0], [81.0336, 208.0], [83.012703, 242.0], [83.049103, 199.0], [85.028503, 257.0], [87.007698, 446.0], [87.044098, 296.0], [95.049103, 209.0], [97.028503, 374.0], [99.008102, 213.0], [99.044296, 187.0], [101.023399, 292.0], [109.029099, 245.0], [111.007698, 171.0], [111.044403, 239.0], [113.023499, 244.0], [113.0597, 247.0], [115.039101, 188.0], [121.065002, 272.0], [123.044098, 278.0], [123.080704, 191.0], [125.0597, 234.0], [135.080902, 193.0], [137.059998, 195.0], [149.096405, 196.0], [151.0755, 242.0], [153.054901, 218.0], [163.0755, 196.0], [175.112396, 198.0], [177.0914, 274.0], [191.070602, 229.0], [191.107498, 196.0], [203.107697, 253.0], [205.086304, 251.0], [219.100906, 201.0], [219.614502, 404.0], [219.641495, 357.0], [247.097397, 174.0], [291.122192, 257.0], [305.140015, 179.0], [323.150604, 230.0], [367.14209, 229.0], [399.170288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 222.0896 Da; putative annotation: N/A; putative formula: C7H11N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345700", "EXTRACTSCAN": "24161", "SCANS": "24161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9810100000-91ceebd0c620c44b2170"}, "peaks": [[57.033501, 384.0], [59.012798, 539.0], [69.033699, 205.0], [71.012901, 418.0], [72.992104, 883.0], [73.028702, 999.0], [75.007698, 525.0], [81.0336, 291.0], [83.012901, 280.0], [83.049301, 203.0], [85.028297, 536.0], [87.008003, 666.0], [93.033501, 200.0], [95.049301, 225.0], [97.028503, 367.0], [99.007797, 270.0], [99.044296, 403.0], [101.0233, 498.0], [109.028397, 382.0], [109.064796, 200.0], [111.043999, 400.0], [113.023697, 360.0], [115.039001, 340.0], [123.044403, 253.0], [125.0233, 404.0], [125.059799, 286.0], [127.039001, 226.0], [135.044098, 179.0], [137.059692, 200.0], [139.039703, 224.0], [141.054596, 284.0], [149.060196, 391.0], [151.039001, 209.0], [151.076096, 265.0], [153.055206, 189.0], [163.075607, 312.0], [165.054993, 342.0], [167.071304, 219.0], [175.075806, 246.0], [177.091599, 207.0], [179.070999, 280.0], [187.074402, 229.0], [189.055801, 198.0], [201.0923, 181.0], [205.086594, 211.0], [221.081207, 299.0], [222.187393, 272.0], [222.210693, 655.0], [423.164307, 196.0], [459.165588, 872.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALBUTAMOL (delta mass: 25.9431 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:6695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345701", "EXTRACTSCAN": "24162", "SCANS": "24162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2490000000-7653d324b4caf1d85c11"}, "peaks": [[59.012798, 367.0], [72.044502, 27.0], [74.023804, 16.0], [75.007797, 59.0], [81.431396, 13.0], [100.075897, 31.0], [107.049202, 28.0], [112.076103, 32.0], [119.048599, 13.0], [122.060204, 18.0], [123.682701, 14.0], [132.080994, 38.0], [142.086594, 100.0], [147.044693, 15.0], [149.047394, 32.0], [149.060501, 27.0], [158.081299, 19.0], [163.039093, 17.0], [176.070999, 75.0], [177.8172, 13.0], [178.087097, 43.0], [180.065903, 330.0], [202.087296, 37.0], [203.1064, 22.0], [204.066803, 63.0], [218.119003, 44.0], [220.097107, 59.0], [220.134003, 999.0], [223.505402, 14.0], [264.056, 27.0], [264.088013, 102.0], [264.121704, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxy-1-(methylamino)-D-galactitol (delta mass: 74.0004 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:6497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345702", "EXTRACTSCAN": "24163", "SCANS": "24163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7900000000-f45b605fba92af81cd65"}, "peaks": [[57.034, 44.0], [57.034199, 46.0], [57.034401, 36.0], [58.005001, 33.0], [58.005199, 93.0], [58.005402, 159.0], [58.005699, 202.0], [58.005901, 151.0], [58.0061, 84.0], [59.012901, 48.0], [59.0131, 94.0], [59.013401, 140.0], [59.013599, 130.0], [59.013802, 78.0], [59.014, 30.0], [71.013, 59.0], [71.013298, 120.0], [71.013496, 184.0], [71.013802, 183.0], [71.014099, 117.0], [71.014397, 55.0], [72.992104, 52.0], [72.992401, 130.0], [72.992699, 218.0], [72.992996, 264.0], [72.993301, 192.0], [72.993599, 104.0], [84.044899, 64.0], [84.045197, 106.0], [84.045601, 112.0], [84.045998, 71.0], [84.046303, 31.0], [89.023499, 50.0], [89.023903, 92.0], [89.0243, 130.0], [89.024696, 110.0], [89.025101, 64.0], [132.064194, 94.0], [132.064896, 323.0], [132.065598, 653.0], [132.066299, 999.0], [132.067001, 975.0], [132.067795, 620.0], [132.068497, 289.0], [132.069199, 75.0], [144.064896, 33.0], [144.065704, 85.0], [144.066498, 114.0], [144.067307, 94.0], [144.0681, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 63.9677 Da; putative annotation: N/A; putative formula: HO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:4380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345703", "EXTRACTSCAN": "24164", "SCANS": "24164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-410ac0c821c46431a45d"}, "peaks": [[59.013, 127.0], [59.013199, 236.0], [59.013401, 342.0], [59.013599, 309.0], [59.013802, 187.0], [71.012901, 317.0], [71.013199, 647.0], [71.013496, 999.0], [71.013802, 999.0], [71.014099, 641.0], [71.014397, 302.0], [72.992302, 118.0], [72.992599, 205.0], [72.992897, 270.0], [72.993202, 216.0], [72.9935, 126.0], [79.956703, 151.0], [79.957001, 247.0], [79.957397, 278.0], [79.957703, 193.0], [80.964203, 108.0], [80.9646, 242.0], [80.964897, 387.0], [80.965302, 412.0], [80.965599, 273.0], [80.966003, 135.0], [85.029297, 119.0], [85.029602, 126.0], [87.008698, 129.0], [89.023499, 178.0], [89.023903, 359.0], [89.0243, 549.0], [89.024696, 536.0], [89.025101, 340.0], [89.025497, 157.0], [94.924103, 185.0], [94.924599, 348.0], [94.925003, 499.0], [94.9254, 436.0], [94.925903, 263.0], [101.023399, 217.0], [101.023804, 385.0], [101.0243, 526.0], [101.024803, 438.0], [101.025299, 261.0], [113.024399, 124.0], [149.044205, 121.0], [149.045105, 188.0], [149.046005, 186.0], [149.046799, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 116.9701 Da; putative annotation: N/A; putative formula: C2H-1NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S3p:scan:3031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345704", "EXTRACTSCAN": "24165", "SCANS": "24165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9030000000-4c3c157e8f2b68c4d537"}, "peaks": [[59.012199, 34.0], [61.969501, 14.0], [61.9725, 25.0], [61.9869, 999.0], [61.989601, 13.0], [62.002701, 41.0], [71.012199, 46.0], [75.007103, 29.0], [85.028099, 74.0], [87.007401, 16.0], [89.022797, 13.0], [91.053802, 48.0], [99.007103, 15.0], [113.023003, 94.0], [135.043701, 28.0], [191.018906, 15.0], [249.061005, 105.0], [267.072205, 408.0], [383.201813, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:3463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345705", "EXTRACTSCAN": "24166", "SCANS": "24166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9300000000-69bae242f50beed24639"}, "peaks": [[57.0336, 137.0], [57.034, 171.0], [57.034401, 151.0], [59.012501, 243.0], [59.013, 406.0], [59.013401, 468.0], [59.013802, 323.0], [59.014198, 168.0], [69.0327, 171.0], [69.033302, 400.0], [69.033798, 647.0], [69.034401, 713.0], [69.034897, 479.0], [69.0355, 239.0], [71.011803, 137.0], [71.012398, 411.0], [71.012901, 701.0], [71.013496, 881.0], [71.014099, 663.0], [71.014603, 376.0], [72.991501, 124.0], [72.992104, 269.0], [72.992699, 365.0], [72.993301, 293.0], [72.993896, 130.0], [85.027901, 245.0], [85.028603, 445.0], [85.029297, 611.0], [85.030098, 504.0], [85.0308, 295.0], [97.026497, 117.0], [97.027496, 433.0], [97.028397, 757.0], [97.029297, 959.0], [97.030197, 718.0], [97.031097, 407.0], [97.031998, 134.0], [115.038002, 216.0], [115.0392, 363.0], [115.040298, 404.0], [115.041496, 271.0], [115.042702, 134.0], [157.049606, 120.0], [157.051498, 126.0], [175.055206, 202.0], [175.057404, 521.0], [175.059601, 866.0], [175.061798, 999.0], [175.063904, 693.0], [175.066101, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 54.011 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:5117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345706", "EXTRACTSCAN": "24167", "SCANS": "24167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9000000000-013273626af5141e7b26"}, "peaks": [[57.0368, 856.0], [59.010799, 856.0], [71.014, 999.0], [73.029602, 856.0], [77.038002, 856.0], [87.003098, 999.0], [89.022903, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONATE (delta mass: 330.1474 Da; putative annotation: N/A; putative formula: C12H22N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345707", "EXTRACTSCAN": "24168", "SCANS": "24168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-9720000000-b9f3da26eac38373631f"}, "peaks": [[57.033699, 228.0], [59.012798, 529.0], [69.0336, 151.0], [71.012802, 319.0], [72.992104, 573.0], [73.028397, 999.0], [75.007599, 441.0], [83.012497, 208.0], [85.028198, 418.0], [87.007599, 498.0], [87.0439, 163.0], [89.023003, 181.0], [95.049202, 252.0], [97.028198, 375.0], [99.007599, 365.0], [99.044098, 319.0], [101.0233, 300.0], [107.049301, 186.0], [109.028297, 300.0], [109.065002, 156.0], [111.007599, 195.0], [111.044296, 266.0], [113.023499, 274.0], [113.059601, 255.0], [115.039398, 164.0], [121.064598, 194.0], [123.044296, 268.0], [125.023201, 196.0], [125.0597, 173.0], [133.065002, 151.0], [135.044296, 146.0], [137.059799, 295.0], [139.039001, 246.0], [149.059296, 155.0], [163.074799, 184.0], [165.055695, 201.0], [175.074905, 171.0], [179.069107, 185.0], [187.075394, 150.0], [189.054901, 147.0], [201.0914, 173.0], [203.070694, 166.0], [205.085693, 153.0], [209.080704, 155.0], [219.762894, 800.0], [299.128601, 145.0], [303.161499, 236.0], [313.144592, 163.0], [329.140991, 210.0], [525.203125, 660.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 330.1103 Da; putative annotation: N/A; putative formula: C18H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_4:scan:1707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345708", "EXTRACTSCAN": "24169", "SCANS": "24169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9700010000-998baa2c9baa862d215e"}, "peaks": [[57.033501, 222.0], [59.012798, 566.0], [59.3074, 200.0], [69.0336, 211.0], [71.012802, 409.0], [72.991997, 512.0], [73.028397, 670.0], [75.007698, 317.0], [78.958, 440.0], [79.9562, 463.0], [80.964104, 868.0], [81.033203, 227.0], [83.013, 256.0], [83.049301, 237.0], [85.028503, 415.0], [87.0075, 693.0], [95.049301, 266.0], [96.968597, 257.0], [97.028503, 311.0], [99.008102, 244.0], [99.043999, 243.0], [101.023201, 366.0], [107.0494, 281.0], [109.028603, 407.0], [110.974899, 215.0], [111.007698, 431.0], [111.0439, 253.0], [113.023598, 393.0], [115.038803, 208.0], [116.927101, 278.0], [123.044403, 411.0], [124.039597, 201.0], [125.023499, 306.0], [125.060097, 364.0], [127.039101, 213.0], [129.018204, 216.0], [135.045197, 204.0], [137.059998, 254.0], [139.038696, 243.0], [147.044098, 288.0], [149.060501, 236.0], [151.039093, 208.0], [175.113098, 210.0], [181.065796, 205.0], [225.656296, 372.0], [303.157715, 226.0], [329.106201, 235.0], [403.158691, 205.0], [479.148804, 300.0], [523.168823, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 346.1798 Da; putative annotation: N/A; putative formula: C21H22N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345709", "EXTRACTSCAN": "24170", "SCANS": "24170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-8940000000-266208907a4b344a242f"}, "peaks": [[50.864201, 100.0], [59.012798, 320.0], [71.012901, 186.0], [72.992104, 214.0], [73.028503, 328.0], [75.007896, 188.0], [85.028603, 181.0], [87.007896, 271.0], [87.043701, 150.0], [93.033203, 146.0], [95.048897, 143.0], [97.028198, 142.0], [99.043999, 204.0], [101.0243, 110.0], [109.029198, 144.0], [111.043999, 201.0], [112.984596, 204.0], [113.023804, 165.0], [116.927002, 220.0], [123.044197, 196.0], [125.060501, 127.0], [127.039902, 135.0], [135.044403, 120.0], [137.060593, 136.0], [139.040802, 174.0], [141.055801, 185.0], [148.089203, 126.0], [149.059998, 121.0], [161.058807, 113.0], [189.090393, 106.0], [207.102402, 141.0], [219.0504, 999.0], [269.927094, 125.0], [303.139404, 131.0], [583.25293, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 76.0162 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345710", "EXTRACTSCAN": "24171", "SCANS": "24171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-5910000000-3312786377f3ba182d1d"}, "peaks": [[50.7799, 25.0], [55.156502, 23.0], [58.771599, 23.0], [58.817001, 27.0], [59.013199, 119.0], [60.0093, 24.0], [67.227501, 26.0], [70.544197, 25.0], [71.013298, 59.0], [73.028999, 27.0], [75.006302, 40.0], [75.008301, 675.0], [78.985497, 44.0], [89.024101, 79.0], [91.912697, 32.0], [93.034302, 36.0], [101.024399, 129.0], [103.0037, 999.0], [103.006302, 24.0], [105.019302, 97.0], [109.683502, 33.0], [110.2873, 26.0], [110.319099, 30.0], [116.071701, 38.0], [119.031601, 26.0], [119.035103, 172.0], [124.488297, 27.0], [132.923996, 28.0], [133.014297, 137.0], [135.029999, 77.0], [137.024597, 83.0], [140.470596, 29.0], [158.893295, 34.0], [171.029694, 71.0], [173.045502, 32.0], [176.412003, 29.0], [190.975403, 63.0], [192.990997, 42.0], [208.985107, 30.0], [211.001404, 290.0], [230.794998, 30.0], [245.815598, 32.0], [275.518402, 27.0], [301.506012, 33.0], [313.059692, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 202.0998 Da; putative annotation: N/A; putative formula: C6H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345711", "EXTRACTSCAN": "24172", "SCANS": "24172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-8921200000-8fcd90c6ee13edc63ee7"}, "peaks": [[57.033501, 274.0], [59.012901, 807.0], [71.012901, 405.0], [72.992203, 785.0], [73.028503, 593.0], [75.007797, 496.0], [80.915802, 226.0], [83.049103, 249.0], [85.028503, 590.0], [87.007599, 767.0], [89.023399, 230.0], [97.028297, 301.0], [99.007698, 307.0], [99.0439, 352.0], [101.023598, 239.0], [109.028397, 287.0], [111.044998, 284.0], [113.024002, 394.0], [113.059898, 194.0], [115.039497, 251.0], [123.044601, 387.0], [125.023903, 215.0], [125.059898, 272.0], [127.039398, 271.0], [129.018097, 249.0], [135.045197, 229.0], [135.080597, 301.0], [137.059799, 336.0], [139.039703, 212.0], [139.0755, 236.0], [149.060593, 191.0], [149.096405, 238.0], [151.039001, 265.0], [151.074097, 205.0], [153.055099, 360.0], [165.055496, 248.0], [175.075897, 361.0], [177.091095, 319.0], [191.072006, 219.0], [201.092194, 220.0], [205.086304, 246.0], [207.066193, 278.0], [219.103195, 228.0], [221.277893, 573.0], [221.304092, 250.0], [351.10611, 191.0], [381.158997, 367.0], [383.130798, 233.0], [427.112396, 906.0], [427.174896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Glu (delta mass: 198.0629 Da; putative annotation: N/A; putative formula: C2H11N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_pool_1:scan:4735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345712", "EXTRACTSCAN": "24173", "SCANS": "24173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-1980000000-da74d9715f4f832b1597"}, "peaks": [[57.033501, 13.0], [59.012699, 13.0], [85.028297, 214.0], [111.007896, 31.0], [112.984398, 23.0], [127.039101, 20.0], [128.034195, 102.0], [129.018295, 92.0], [141.065903, 138.0], [147.029099, 21.0], [153.066101, 102.0], [171.076294, 56.0], [173.008698, 19.0], [185.055801, 491.0], [186.058807, 17.0], [189.038895, 14.0], [191.018707, 14.0], [197.042694, 40.0], [214.083298, 13.0], [215.066498, 999.0], [215.117493, 14.0], [216.070496, 34.0], [233.0298, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 14.0155 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:9293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345713", "EXTRACTSCAN": "24174", "SCANS": "24174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-8962000000-bc35f2fa085a8149d36e"}, "peaks": [[51.223301, 59.0], [67.989899, 62.0], [68.627602, 73.0], [74.271103, 62.0], [74.862999, 58.0], [83.049698, 999.0], [84.053101, 76.0], [85.0289, 527.0], [86.830002, 83.0], [89.905899, 69.0], [90.022598, 70.0], [91.082199, 69.0], [91.914101, 135.0], [97.0467, 74.0], [103.834702, 68.0], [109.029404, 95.0], [115.079903, 66.0], [118.758003, 66.0], [121.029297, 662.0], [123.044998, 86.0], [127.354401, 70.0], [135.045197, 663.0], [137.0242, 506.0], [141.306595, 75.0], [146.938202, 79.0], [163.136993, 74.0], [178.494202, 75.0], [199.221497, 64.0], [204.069397, 76.0], [204.078796, 148.0], [205.0867, 332.0], [211.076508, 164.0], [219.102493, 531.0], [223.076294, 411.0], [224.079102, 86.0], [280.070496, 95.0], [281.1185, 134.0], [304.671997, 71.0], [309.113495, 442.0], [310.115997, 97.0], [341.139191, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 381.2474 Da; putative annotation: N/A; putative formula: C16H35N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "560.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_AAM_S2_W1:scan:3634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345714", "EXTRACTSCAN": "24175", "SCANS": "24175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-0124690000-f628950e2e5f720e6130"}, "peaks": [[128.050201, 20.0], [145.098999, 204.0], [153.105499, 15.0], [192.115295, 25.0], [198.162201, 88.0], [211.000504, 35.0], [225.090698, 54.0], [242.147095, 222.0], [258.158691, 38.0], [266.079315, 19.0], [267.181305, 19.0], [284.13681, 10.0], [324.169891, 43.0], [328.154388, 86.0], [328.191315, 43.0], [337.230194, 22.0], [352.197388, 22.0], [353.185486, 84.0], [356.221313, 39.0], [381.227997, 58.0], [383.234589, 12.0], [398.218414, 12.0], [398.246399, 528.0], [440.258698, 156.0], [453.245789, 13.0], [462.205902, 38.0], [470.272186, 999.0], [482.270111, 104.0], [500.277588, 106.0], [500.309998, 53.0], [516.233582, 47.0], [516.255493, 68.0], [516.30249, 41.0], [530.332275, 103.0], [542.208618, 55.0], [542.268311, 55.0], [542.294495, 21.0], [551.776123, 21.0], [560.262329, 281.0], [560.302429, 640.0], [560.333191, 204.0], [560.796021, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONIC ACID (delta mass: 160.0752 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345715", "EXTRACTSCAN": "24176", "SCANS": "24176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9626000000-59c5c2f309339c7cea45"}, "peaks": [[57.0336, 196.0], [59.012798, 578.0], [71.012802, 435.0], [72.992104, 525.0], [73.028503, 379.0], [75.007698, 273.0], [78.958099, 466.0], [79.956497, 220.0], [80.964104, 488.0], [85.028503, 561.0], [86.023697, 179.0], [87.007599, 517.0], [89.023399, 214.0], [96.959198, 283.0], [97.028603, 177.0], [99.924797, 270.0], [101.023399, 366.0], [103.919197, 213.0], [111.044197, 215.0], [112.0392, 181.0], [113.023399, 370.0], [121.065201, 196.0], [127.0392, 189.0], [129.018494, 213.0], [135.080902, 219.0], [137.060104, 286.0], [149.060394, 237.0], [151.075699, 180.0], [161.096405, 241.0], [163.060898, 199.0], [177.076508, 313.0], [179.070999, 206.0], [179.107407, 224.0], [183.912796, 305.0], [205.086395, 299.0], [210.758194, 289.0], [224.861206, 269.0], [257.913513, 179.0], [267.087585, 224.0], [268.851105, 332.0], [309.118805, 290.0], [310.093109, 204.0], [311.077911, 300.0], [311.11319, 278.0], [312.8414, 246.0], [354.082001, 478.0], [354.119598, 336.0], [355.066803, 541.0], [355.101013, 999.0], [355.139893, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 204.1519 Da; putative annotation: N/A; putative formula: C7H20N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_032:scan:3643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345716", "EXTRACTSCAN": "24177", "SCANS": "24177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9223000000-f2b81e933a6a28996989"}, "peaks": [[57.033501, 808.0], [58.4002, 221.0], [59.012798, 999.0], [72.991798, 281.0], [73.028, 692.0], [83.049004, 323.0], [85.028198, 404.0], [87.007103, 385.0], [97.027496, 283.0], [98.3321, 252.0], [109.0644, 284.0], [121.063797, 255.0], [123.043999, 230.0], [127.076103, 247.0], [136.772598, 231.0], [177.128799, 255.0], [203.145294, 317.0], [215.141602, 328.0], [259.170898, 319.0], [273.185394, 389.0], [317.175293, 378.0], [335.185303, 682.0], [379.174713, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 489.1635 Da; putative annotation: N/A; putative formula: C24H27NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C8:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345717", "EXTRACTSCAN": "24178", "SCANS": "24178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9107100000-f637eae073b9c09b2d64"}, "peaks": [[59.013199, 706.0], [61.221401, 140.0], [67.043701, 129.0], [71.013199, 405.0], [79.301598, 145.0], [83.6511, 164.0], [85.365501, 154.0], [87.008598, 169.0], [88.9533, 134.0], [89.023804, 846.0], [120.289398, 176.0], [141.462708, 139.0], [157.177597, 161.0], [182.859695, 161.0], [259.664398, 167.0], [323.093506, 180.0], [339.087189, 199.0], [340.093414, 231.0], [355.081787, 184.0], [355.119385, 418.0], [370.106903, 239.0], [385.126495, 999.0], [408.851196, 171.0], [433.126801, 162.0], [499.471985, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 288.1364 Da; putative annotation: N/A; putative formula: C17H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345718", "EXTRACTSCAN": "24179", "SCANS": "24179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01c9-6930300000-4d746103efc0ba091585"}, "peaks": [[59.012798, 594.0], [71.012901, 166.0], [72.992104, 572.0], [73.028397, 410.0], [75.007599, 292.0], [85.028198, 344.0], [87.007698, 382.0], [97.028503, 257.0], [99.007599, 261.0], [99.043602, 166.0], [101.023499, 239.0], [107.0494, 151.0], [109.028503, 213.0], [111.0439, 225.0], [112.039101, 168.0], [112.984901, 154.0], [113.023399, 196.0], [115.920097, 166.0], [116.927299, 404.0], [121.065002, 214.0], [123.043999, 254.0], [125.060303, 145.0], [126.054604, 153.0], [127.869301, 176.0], [135.977402, 139.0], [137.060303, 142.0], [149.059799, 169.0], [151.039307, 149.0], [151.074203, 164.0], [153.054901, 239.0], [161.059494, 188.0], [165.055206, 157.0], [189.091003, 176.0], [193.086502, 173.0], [199.112198, 160.0], [201.091705, 213.0], [219.066696, 162.0], [219.435104, 342.0], [219.461105, 605.0], [271.098785, 144.0], [287.096802, 138.0], [287.129486, 200.0], [301.113495, 201.0], [303.156799, 187.0], [405.11731, 195.0], [437.153015, 164.0], [449.147614, 160.0], [463.16629, 149.0], [467.131897, 143.0], [481.16861, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 62.068 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_065:scan:3605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345719", "EXTRACTSCAN": "24180", "SCANS": "24180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9101000000-f82b25f97b8a5141fa58"}, "peaks": [[57.033501, 685.0], [59.012798, 999.0], [64.779701, 277.0], [71.012299, 326.0], [72.991898, 376.0], [73.028397, 568.0], [78.5504, 379.0], [79.066101, 272.0], [80.9161, 346.0], [85.0261, 270.0], [87.007202, 450.0], [96.959198, 496.0], [106.254997, 268.0], [111.042297, 322.0], [116.147697, 310.0], [127.0401, 305.0], [220.448593, 266.0], [231.575104, 285.0], [359.186615, 514.0], [361.686401, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 348.2308 Da; putative annotation: N/A; putative formula: C22H36O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345720", "EXTRACTSCAN": "24181", "SCANS": "24181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9502040000-f41f33edaba07ce23a74"}, "peaks": [[58.986301, 76.0], [59.012501, 229.0], [61.0504, 72.0], [67.020599, 73.0], [70.4217, 78.0], [71.012497, 332.0], [71.665497, 72.0], [75.0075, 171.0], [79.932602, 78.0], [85.028099, 359.0], [87.007103, 148.0], [91.528, 83.0], [96.759399, 75.0], [99.007004, 112.0], [103.002098, 108.0], [105.919098, 92.0], [110.536301, 74.0], [112.5159, 80.0], [113.0233, 609.0], [117.0187, 92.0], [161.007904, 81.0], [236.240097, 87.0], [347.185699, 130.0], [347.223785, 318.0], [523.25647, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 178.9388 Da; putative annotation: N/A; putative formula: C2H2N3OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:5431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345721", "EXTRACTSCAN": "24182", "SCANS": "24182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9840000000-e4433ceb1f568d0c304b"}, "peaks": [[57.033199, 198.0], [58.0285, 144.0], [59.012402, 999.0], [61.9869, 373.0], [68.994301, 142.0], [71.012299, 552.0], [72.991501, 135.0], [73.028099, 226.0], [75.007202, 420.0], [78.957603, 141.0], [85.028, 901.0], [87.007103, 367.0], [89.022903, 254.0], [94.028503, 264.0], [95.012398, 206.0], [99.0075, 325.0], [101.023003, 124.0], [113.022903, 958.0], [115.002197, 168.0], [119.033798, 405.0], [125.070702, 347.0], [127.049698, 425.0], [129.0177, 143.0], [133.049301, 311.0], [139.000702, 126.0], [145.060699, 400.0], [148.039398, 300.0], [151.006104, 152.0], [161.022995, 166.0], [161.044296, 133.0], [169.061005, 203.0], [178.993103, 134.0], [187.071503, 827.0], [202.992996, 117.0], [214.993103, 111.0], [216.988693, 186.0], [226.993195, 123.0], [228.989304, 259.0], [232.925003, 113.0], [238.993698, 161.0], [240.989105, 189.0], [252.989105, 178.0], [254.907196, 501.0], [254.986801, 172.0], [266.987213, 230.0], [272.997406, 136.0], [276.98999, 128.0], [278.986206, 194.0], [290.986389, 113.0], [314.874115, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 92.0474 Da; putative annotation: N/A; putative formula: C4H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345722", "EXTRACTSCAN": "24183", "SCANS": "24183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-9741000000-e7220b88cc4ca3711460"}, "peaks": [[50.029099, 62.0], [51.250702, 54.0], [56.6143, 59.0], [72.345001, 56.0], [78.957603, 999.0], [85.275803, 78.0], [88.596001, 73.0], [91.042198, 63.0], [96.9683, 114.0], [98.817398, 73.0], [105.293098, 76.0], [115.075897, 84.0], [115.099701, 70.0], [152.241196, 72.0], [152.9944, 141.0], [157.606293, 78.0], [171.005707, 683.0], [171.019302, 99.0], [192.302994, 68.0], [207.827606, 89.0], [243.026398, 589.0], [258.71051, 73.0], [335.075012, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 229.0861 Da; putative annotation: N/A; putative formula: C10H16NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345723", "EXTRACTSCAN": "24184", "SCANS": "24184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9612000000-758e43f9863a1c1844d7"}, "peaks": [[58.029701, 169.0], [59.013802, 673.0], [69.034599, 137.0], [71.014, 671.0], [72.993202, 391.0], [73.029602, 436.0], [75.008904, 238.0], [78.959198, 247.0], [79.957497, 130.0], [80.965302, 233.0], [83.014, 156.0], [85.029602, 416.0], [86.024902, 182.0], [87.008904, 530.0], [89.024597, 150.0], [96.045601, 201.0], [96.960297, 575.0], [96.969704, 130.0], [97.029701, 240.0], [98.025002, 203.0], [98.061302, 128.0], [99.009003, 223.0], [100.040604, 352.0], [101.024597, 203.0], [108.045601, 165.0], [110.024803, 381.0], [110.061203, 208.0], [111.045303, 135.0], [112.040398, 347.0], [113.024498, 323.0], [124.040703, 253.0], [126.056198, 188.0], [128.035599, 260.0], [129.019608, 155.0], [131.035202, 418.0], [136.040695, 160.0], [136.076904, 142.0], [138.056107, 267.0], [140.035507, 138.0], [150.056396, 172.0], [154.051498, 184.0], [202.124207, 155.0], [215.706894, 277.0], [246.113693, 187.0], [247.109695, 135.0], [316.13089, 133.0], [334.094696, 206.0], [334.140686, 272.0], [378.086914, 458.0], [378.130798, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 483.1952 Da; putative annotation: N/A; putative formula: C19H33NO13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345724", "EXTRACTSCAN": "24185", "SCANS": "24185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5943010000-fd020358b883ae2d96b4"}, "peaks": [[71.011803, 193.0], [71.012398, 260.0], [71.013, 202.0], [73.027199, 213.0], [73.027802, 327.0], [73.028397, 316.0], [73.028999, 195.0], [87.0056, 207.0], [87.006401, 389.0], [87.007202, 559.0], [87.008003, 497.0], [87.008698, 305.0], [97.027298, 179.0], [97.028198, 247.0], [97.029099, 204.0], [101.021004, 286.0], [101.022003, 538.0], [101.022903, 763.0], [101.023903, 655.0], [101.024803, 399.0], [101.025803, 159.0], [143.034607, 159.0], [161.0401, 323.0], [161.042099, 655.0], [161.044006, 999.0], [161.045898, 965.0], [161.047897, 610.0], [161.049805, 281.0], [216.083206, 212.0], [216.086197, 340.0], [216.089294, 332.0], [216.0923, 203.0], [242.098404, 260.0], [242.102005, 366.0], [242.105606, 320.0], [242.109207, 197.0], [246.095505, 184.0], [246.099197, 196.0], [260.109802, 214.0], [260.1138, 260.0], [260.117798, 191.0], [362.1297, 208.0], [362.1362, 444.0], [362.1427, 699.0], [362.149292, 712.0], [362.155792, 460.0], [362.162415, 221.0], [524.185913, 218.0], [524.197327, 314.0], [524.208618, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 118.0265 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-6-439-4-S_IR02__294:scan:2913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345725", "EXTRACTSCAN": "24186", "SCANS": "24186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-2960000000-50855df7fd0f850d2696"}, "peaks": [[66.022598, 118.0], [95.356598, 153.0], [98.237999, 132.0], [101.909103, 132.0], [105.635597, 131.0], [117.8759, 159.0], [135.028397, 233.0], [178.049805, 999.0], [236.035202, 391.0], [240.028, 195.0], [252.066299, 331.0], [270.077515, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 18.0113 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC10:scan:6166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345726", "EXTRACTSCAN": "24187", "SCANS": "24187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-19fb592df63377d238e5"}, "peaks": [[217.070206, 392.0], [218.077805, 360.0], [294.062286, 32.0], [358.134796, 328.0], [359.142792, 331.0], [359.148804, 527.0], [359.151794, 286.0], [359.151794, 437.0], [359.151794, 498.0], [359.154785, 999.0], [359.742188, 203.0], [360.146088, 408.0], [360.909393, 32.0], [361.1297, 321.0], [361.325989, 151.0], [362.120697, 38.0], [362.516907, 325.0], [362.68631, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 598.5022 Da; putative annotation: N/A; putative formula: C30H58N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_D_2_NEG_C18:scan:14070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345727", "EXTRACTSCAN": "24188", "SCANS": "24188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-3293000000-f63b428f94c39357a34d"}, "peaks": [[61.129601, 70.0], [63.599499, 64.0], [66.239998, 70.0], [78.958702, 999.0], [96.969704, 177.0], [151.335098, 77.0], [152.995697, 411.0], [156.127197, 73.0], [162.221497, 69.0], [168.043198, 332.0], [223.001801, 179.0], [238.624496, 79.0], [241.0121, 921.0], [242.015305, 126.0], [255.233597, 941.0], [256.237091, 333.0], [257.241394, 112.0], [259.022888, 126.0], [279.234314, 173.0], [283.264404, 114.0], [297.039612, 101.0], [303.234985, 173.0], [304.237213, 247.0], [305.248291, 515.0], [391.223206, 105.0], [392.225891, 111.0], [459.543091, 75.0], [553.271912, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060059:scan:2676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345728", "EXTRACTSCAN": "24189", "SCANS": "24189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0009000000-db420b6168e68561ceb2"}, "peaks": [[131.454407, 11.0], [131.482498, 12.0], [131.492294, 16.0], [131.507797, 18.0], [131.516693, 12.0], [131.523193, 16.0], [131.529694, 14.0], [344.125488, 58.0], [345.1297, 10.0], [359.148987, 999.0], [360.152405, 181.0], [423.074097, 13.0], [424.082489, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305197 Harmol (delta mass: 176.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S074:scan:5762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345729", "EXTRACTSCAN": "24190", "SCANS": "24190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-1daabc35f6e357911ea9"}, "peaks": [[127.053001, 290.0], [140.0513, 128.0], [143.034698, 65.0], [154.063599, 201.0], [183.0504, 183.0], [197.069, 999.0], [243.009796, 128.0], [367.038788, 52.0], [372.029205, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 18.8643 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.905000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_6_G:scan:2297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345730", "EXTRACTSCAN": "24191", "SCANS": "24191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-2900000000-bba0dd7873416761aae6"}, "peaks": [[57.033001, 22.0], [59.012402, 103.0], [71.012299, 46.0], [71.0718, 27.0], [72.991501, 11.0], [75.007301, 534.0], [76.010597, 16.0], [85.027901, 36.0], [87.007202, 59.0], [89.022903, 83.0], [99.0075, 41.0], [101.023003, 10.0], [111.007401, 17.0], [116.927299, 32.0], [119.015503, 23.0], [129.018204, 90.0], [130.991394, 430.0], [131.9944, 21.0], [134.974197, 81.0], [141.017899, 20.0], [159.010803, 24.0], [159.028397, 19.0], [176.894501, 167.0], [176.967697, 21.0], [177.021698, 68.0], [177.039703, 210.0], [177.893402, 56.0], [178.042801, 19.0], [178.982895, 46.0], [194.905197, 999.0], [195.0504, 495.0], [195.138702, 53.0], [195.905197, 431.0], [196.053696, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 321.6724 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.708000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:QC3:scan:7710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345731", "EXTRACTSCAN": "24192", "SCANS": "24192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-5900100000-a586c0c43da7da9aa5a5"}, "peaks": [[59.374401, 79.0], [71.012299, 192.0], [72.991699, 430.0], [75.007202, 356.0], [85.027901, 369.0], [101.021896, 112.0], [103.001999, 132.0], [113.023003, 999.0], [116.911697, 82.0], [116.981697, 98.0], [148.724197, 80.0], [156.727295, 94.0], [161.179001, 88.0], [174.909897, 85.0], [175.024002, 220.0], [193.0336, 186.0], [196.281799, 82.0], [226.478104, 93.0], [286.478088, 96.0], [351.651306, 93.0], [406.85849, 95.0], [493.439392, 89.0], [498.156708, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 192.1511 Da; putative annotation: N/A; putative formula: C13H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:164_p6_0min_VC_UR_Claudia_r1_DDA_NEG:scan:721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345732", "EXTRACTSCAN": "24193", "SCANS": "24193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0912000000-ab151dec8d2ef2bd0187"}, "peaks": [[96.574699, 52.0], [113.024399, 327.0], [120.252701, 151.0], [129.095306, 55.0], [129.138, 100.0], [129.145996, 83.0], [129.161896, 98.0], [129.176804, 78.0], [129.189499, 72.0], [129.197296, 52.0], [129.201294, 50.0], [129.2258, 107.0], [129.234299, 52.0], [129.268097, 85.0], [131.035095, 120.0], [143.110794, 118.0], [157.014404, 72.0], [157.064606, 68.0], [162.837402, 52.0], [168.294693, 83.0], [175.024399, 250.0], [191.871094, 136.0], [192.893097, 71.0], [192.907593, 142.0], [192.940399, 86.0], [192.960495, 104.0], [192.9897, 88.0], [193.0354, 999.0], [193.097794, 49.0], [193.117996, 110.0], [193.194794, 75.0], [199.731995, 74.0], [200.601501, 151.0], [207.770203, 91.0], [209.1185, 51.0], [239.674606, 114.0], [262.961487, 120.0], [280.962799, 51.0], [283.851715, 250.0], [307.846985, 58.0], [318.835297, 58.0], [318.912506, 57.0], [319.020386, 107.0], [341.365112, 74.0], [341.421692, 341.0], [341.467804, 85.0], [343.457703, 133.0], [343.645508, 58.0], [349.131897, 65.0], [367.176514, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Xylose - 40.0 eV (delta mass: 138.1046 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D11:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345733", "EXTRACTSCAN": "24194", "SCANS": "24194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9230000000-3f1465a0e7bfe7948108"}, "peaks": [[51.744499, 93.0], [55.898399, 103.0], [57.033699, 169.0], [59.0131, 948.0], [60.451199, 94.0], [60.667301, 108.0], [63.823299, 112.0], [71.013298, 193.0], [73.028801, 205.0], [76.927101, 114.0], [81.045303, 178.0], [83.013496, 167.0], [83.049896, 216.0], [85.029198, 367.0], [87.044502, 145.0], [97.029503, 200.0], [97.066002, 208.0], [99.044601, 151.0], [101.0243, 159.0], [115.524902, 117.0], [123.081497, 121.0], [129.055695, 202.0], [137.024796, 245.0], [137.096802, 224.0], [199.134995, 116.0], [225.113495, 185.0], [243.123901, 254.0], [287.118195, 217.0], [287.151001, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 486.114 Da; putative annotation: N/A; putative formula: C21H30N2O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_166_EF6-RtExud-NH4-Nfree-w5-12h_1__089:scan:3297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345734", "EXTRACTSCAN": "24195", "SCANS": "24195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-6905005000-87d67c02a603d4beda9b"}, "peaks": [[57.0336, 304.0], [59.013, 372.0], [71.013, 94.0], [75.968697, 46.0], [80.674202, 44.0], [99.044899, 395.0], [101.0242, 301.0], [113.023697, 94.0], [125.024002, 497.0], [141.520996, 55.0], [143.034302, 73.0], [149.803299, 48.0], [155.178406, 42.0], [161.044998, 637.0], [173.171097, 50.0], [263.076691, 194.0], [305.088196, 371.0], [306.050903, 49.0], [310.370911, 51.0], [323.0961, 410.0], [341.059113, 71.0], [365.10791, 237.0], [426.421997, 54.0], [430.476013, 50.0], [516.825073, 50.0], [611.181274, 76.0], [647.158813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 72.0296 Da; putative annotation: N/A; putative formula: C2H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:8810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345735", "EXTRACTSCAN": "24196", "SCANS": "24196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0900000000-56e0d7bab5efc9411968"}, "peaks": [[89.024002, 191.0], [93.037102, 83.0], [94.039101, 48.0], [104.028801, 38.0], [105.027702, 38.0], [107.036499, 51.0], [107.049301, 13.0], [109.017998, 64.0], [110.024597, 26.0], [120.056602, 13.0], [121.028503, 417.0], [122.031601, 419.0], [135.043198, 256.0], [136.034805, 43.0], [136.050598, 555.0], [137.054794, 891.0], [152.082794, 60.0], [162.0345, 62.0], [180.106201, 66.0], [195.062698, 377.0], [195.443802, 69.0], [196.065704, 999.0], [196.090607, 17.0], [206.113495, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 130.0788 Da; putative annotation: N/A; putative formula: C10H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_036:scan:2041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345736", "EXTRACTSCAN": "24197", "SCANS": "24197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9620000000-5fa4e72775a0e9ad18bd"}, "peaks": [[51.542301, 255.0], [57.033699, 856.0], [59.012699, 999.0], [60.708401, 300.0], [71.012299, 354.0], [72.991798, 605.0], [73.028702, 425.0], [79.820396, 300.0], [83.049698, 442.0], [85.028, 445.0], [87.008499, 361.0], [96.958801, 330.0], [97.065498, 308.0], [109.065201, 417.0], [125.059097, 368.0], [135.080902, 604.0], [138.056198, 284.0], [140.379807, 255.0], [147.081406, 319.0], [149.058304, 385.0], [161.0979, 473.0], [191.105103, 585.0], [191.143402, 337.0], [199.112305, 477.0], [217.125107, 612.0], [233.116501, 384.0], [235.135498, 431.0], [261.010315, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 176.0111 Da; putative annotation: N/A; putative formula: C9H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_1:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345737", "EXTRACTSCAN": "24198", "SCANS": "24198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-7923000000-f5d83e13d8e764c421b6"}, "peaks": [[57.0336, 191.0], [59.012901, 449.0], [71.012901, 389.0], [72.992104, 411.0], [73.028397, 195.0], [75.007698, 458.0], [80.915901, 90.0], [81.0336, 104.0], [83.013, 108.0], [83.049004, 90.0], [85.028503, 539.0], [87.007599, 472.0], [89.023598, 158.0], [97.028503, 113.0], [99.008003, 196.0], [99.044403, 206.0], [101.0233, 278.0], [103.002998, 92.0], [109.028801, 101.0], [110.974701, 999.0], [111.044296, 158.0], [113.023598, 715.0], [117.0186, 93.0], [121.064903, 95.0], [123.044403, 101.0], [125.023804, 90.0], [127.039299, 97.0], [129.018295, 264.0], [135.080994, 119.0], [149.096603, 120.0], [161.044998, 94.0], [175.024597, 114.0], [175.076202, 113.0], [175.112503, 224.0], [177.091904, 116.0], [179.056, 279.0], [191.108002, 140.0], [193.071198, 294.0], [193.123398, 93.0], [201.091995, 105.0], [219.102097, 244.0], [219.6931, 307.0], [237.113907, 167.0], [263.094604, 158.0], [281.102997, 187.0], [307.122711, 90.0], [325.094086, 360.0], [325.131989, 132.0], [369.089111, 565.0], [369.116089, 667.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 117.0789 Da; putative annotation: N/A; putative formula: C5H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345738", "EXTRACTSCAN": "24199", "SCANS": "24199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-20e2a49d65d7706b1994"}, "peaks": [[59.012798, 240.0], [71.012703, 26.0], [83.012802, 44.0], [89.0233, 42.0], [100.0392, 23.0], [101.023399, 144.0], [113.0233, 44.0], [119.033997, 22.0], [131.033997, 53.0], [149.044693, 999.0], [221.8815, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 88.008 Da; putative annotation: N/A; putative formula: C3H5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:2:scan:2011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345739", "EXTRACTSCAN": "24200", "SCANS": "24200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-9171000000-ba1ff126672ca94b3c67"}, "peaks": [[55.141399, 227.0], [55.846001, 211.0], [59.472698, 222.0], [63.985298, 205.0], [74.134903, 255.0], [80.806503, 239.0], [83.070099, 234.0], [88.584099, 269.0], [146.081497, 364.0], [207.067505, 275.0], [246.030807, 249.0], [277.123505, 999.0], [371.171295, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 222.1268 Da; putative annotation: N/A; putative formula: C14H14N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_B8_528:scan:990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345740", "EXTRACTSCAN": "24201", "SCANS": "24201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar1-7921000000-42fd4537ceeb5329dc6c"}, "peaks": [[57.125999, 96.0], [59.0131, 999.0], [61.028801, 288.0], [71.013199, 291.0], [73.0289, 139.0], [81.419502, 111.0], [86.210503, 113.0], [87.407501, 106.0], [97.029198, 351.0], [100.250198, 107.0], [105.055496, 245.0], [109.029503, 456.0], [114.032204, 218.0], [115.039803, 286.0], [116.934196, 117.0], [125.7286, 109.0], [127.040199, 385.0], [129.312698, 121.0], [145.050095, 441.0], [149.081894, 165.0], [171.329605, 126.0], [194.477798, 131.0], [223.494003, 133.0], [277.128998, 517.0], [287.359314, 147.0], [290.58551, 109.0], [365.181702, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALSOLINOL (delta mass: 72.0219 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079601:100324_neg_micropoll_19:scan:626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345741", "EXTRACTSCAN": "24202", "SCANS": "24202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-1920000000-27efc25a60bd4d10e472"}, "peaks": [[53.186501, 97.0], [58.368401, 105.0], [63.492401, 100.0], [72.312103, 118.0], [76.168602, 113.0], [98.452003, 108.0], [99.552002, 119.0], [100.475502, 98.0], [108.669998, 108.0], [118.669403, 117.0], [121.4935, 96.0], [124.069397, 129.0], [149.070206, 125.0], [150.046799, 119.0], [154.610107, 115.0], [161.6185, 102.0], [164.063004, 211.0], [165.916199, 107.0], [170.643799, 135.0], [174.458893, 95.0], [175.8517, 115.0], [177.757202, 122.0], [178.078506, 904.0], [186.986801, 101.0], [191.447403, 114.0], [194.096695, 999.0], [203.920197, 113.0], [222.102295, 717.0], [234.081802, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2''-O-Methylmitorubrin (delta mass: 17.9957 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_98:scan:1119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345742", "EXTRACTSCAN": "24203", "SCANS": "24203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0019000000-f6bae8d9894a55c1d74a"}, "peaks": [[150.824997, 11.0], [193.1521, 14.0], [195.043594, 13.0], [200.992004, 16.0], [209.160095, 13.0], [219.173294, 17.0], [225.248306, 28.0], [231.113693, 16.0], [234.154694, 11.0], [235.284698, 11.0], [236.987305, 25.0], [245.153107, 35.0], [251.227798, 18.0], [257.221405, 10.0], [263.150604, 86.0], [271.079895, 24.0], [281.114899, 61.0], [287.23999, 11.0], [289.077209, 48.0], [293.072113, 14.0], [294.990112, 11.0], [307.077209, 181.0], [320.955688, 11.0], [323.008087, 13.0], [325.144989, 221.0], [331.166199, 19.0], [332.942291, 73.0], [333.461487, 22.0], [337.077301, 38.0], [341.294189, 14.0], [349.096313, 17.0], [350.122192, 35.0], [351.044586, 348.0], [353.157104, 14.0], [365.268494, 11.0], [367.184204, 48.0], [368.183899, 41.0], [369.121887, 806.0], [370.03421, 17.0], [377.053009, 83.0], [381.0737, 66.0], [394.009888, 31.0], [395.112701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 88.0165 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_50:scan:1155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345743", "EXTRACTSCAN": "24204", "SCANS": "24204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-6de816389c81bf16da3e"}, "peaks": [[56.429199, 94.0], [57.034, 106.0], [57.379299, 84.0], [59.013302, 243.0], [63.132599, 78.0], [71.013496, 229.0], [72.992798, 202.0], [73.029404, 101.0], [85.0289, 321.0], [87.008904, 200.0], [89.023903, 999.0], [99.008102, 100.0], [113.023804, 509.0], [129.018494, 186.0], [146.454605, 142.0], [146.476303, 174.0], [146.486603, 176.0], [170.710007, 92.0], [177.509094, 91.0], [189.7733, 99.0], [195.050507, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 92.0262 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:2975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345744", "EXTRACTSCAN": "24205", "SCANS": "24205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-6eae8ad638de7c123919"}, "peaks": [[80.916496, 26.0], [93.034302, 20.0], [96.959801, 24.0], [108.021301, 74.0], [109.029099, 999.0], [141.070206, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 312.2322 Da; putative annotation: FA 18:1+3O; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:3667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345745", "EXTRACTSCAN": "24206", "SCANS": "24206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-7819530000-6a764863efb4c57b91ac"}, "peaks": [[54.224499, 35.0], [55.9534, 37.0], [59.012402, 75.0], [71.012604, 97.0], [79.0355, 39.0], [81.410797, 48.0], [86.865402, 38.0], [87.735703, 41.0], [89.0233, 62.0], [92.660896, 355.0], [95.012497, 49.0], [99.043297, 55.0], [101.022598, 170.0], [104.060303, 39.0], [113.023201, 440.0], [119.033897, 49.0], [161.0448, 104.0], [171.102707, 209.0], [199.134293, 66.0], [201.113098, 52.0], [223.814896, 53.0], [253.144394, 76.0], [261.416992, 49.0], [311.222595, 51.0], [329.235992, 999.0], [371.244507, 94.0], [423.272491, 92.0], [487.239288, 241.0], [488.240509, 84.0], [491.283295, 174.0], [492.421295, 45.0], [533.304382, 406.0], [542.674988, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 898.4838 Da; putative annotation: 2-[[6-[[17-[5,6-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-yl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C46H74O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1077.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345746", "EXTRACTSCAN": "24207", "SCANS": "24207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3900170020-b2a62a563f29fd796664"}, "peaks": [[80.189102, 74.0], [82.576401, 92.0], [85.028503, 297.0], [89.023499, 587.0], [95.012604, 187.0], [96.959602, 102.0], [101.023499, 626.0], [113.023399, 999.0], [114.0271, 113.0], [119.033401, 110.0], [124.015701, 405.0], [125.023499, 116.0], [125.9618, 79.0], [137.888794, 79.0], [143.034195, 194.0], [161.044998, 619.0], [164.381104, 89.0], [172.297806, 95.0], [179.056305, 108.0], [209.084503, 238.0], [259.689514, 86.0], [303.16571, 299.0], [415.324097, 234.0], [416.327911, 295.0], [417.32901, 174.0], [501.964813, 108.0], [523.346191, 159.0], [524.345581, 222.0], [525.350281, 330.0], [541.352783, 537.0], [542.359985, 735.0], [543.361572, 812.0], [561.367493, 131.0], [620.390198, 104.0], [620.495728, 86.0], [705.414917, 142.0], [711.424072, 110.0], [867.481384, 224.0], [869.486572, 158.0], [872.450989, 126.0], [873.477417, 395.0], [1035.51416, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 789.4302 Da; putative annotation: N/A; putative formula: C42H63NO13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "950.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345747", "EXTRACTSCAN": "24208", "SCANS": "24208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-6900020135-c9903490b2f16fac9422"}, "peaks": [[67.084297, 30.0], [70.342697, 34.0], [71.012398, 361.0], [72.991501, 31.0], [73.028099, 87.0], [77.116798, 33.0], [85.028198, 282.0], [87.007103, 64.0], [89.023102, 177.0], [97.005997, 70.0], [98.304802, 29.0], [99.007202, 46.0], [99.044098, 42.0], [101.023003, 305.0], [101.059303, 150.0], [103.038597, 61.0], [113.023201, 212.0], [115.038803, 50.0], [119.033501, 67.0], [119.3424, 35.0], [124.015297, 133.0], [125.022903, 104.0], [127.038803, 124.0], [143.033707, 72.0], [145.049393, 92.0], [159.029099, 50.0], [161.044403, 266.0], [163.059692, 37.0], [191.054901, 79.0], [218.431, 33.0], [275.048798, 29.0], [366.225098, 30.0], [408.289215, 37.0], [516.312073, 61.0], [552.333191, 70.0], [570.342224, 360.0], [680.379211, 64.0], [698.39679, 87.0], [716.400879, 281.0], [758.413086, 121.0], [830.429321, 170.0], [848.442017, 171.0], [890.453674, 404.0], [904.50238, 143.0], [933.322021, 33.0], [950.476318, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 30.01 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:3829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345748", "EXTRACTSCAN": "24209", "SCANS": "24209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-9b849d4c13731a45ec9a"}, "peaks": [[71.128197, 35.0], [108.019798, 62.0], [119.7071, 40.0], [132.019897, 71.0], [135.007202, 60.0], [141.895004, 33.0], [147.0439, 999.0], [148.014404, 54.0], [177.055603, 42.0], [191.034698, 201.0], [221.044693, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 180.0787 Da; putative annotation: N/A; putative formula: C10H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5E_neg:scan:1032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345749", "EXTRACTSCAN": "24210", "SCANS": "24210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-7594000000-59980026b492f4b4b822"}, "peaks": [[50.5396, 106.0], [53.290199, 93.0], [57.033699, 119.0], [59.012699, 500.0], [68.994698, 142.0], [69.243698, 99.0], [71.012802, 252.0], [73.028503, 286.0], [81.033203, 116.0], [85.028297, 226.0], [87.043999, 96.0], [101.023201, 291.0], [103.038696, 132.0], [112.984398, 167.0], [114.147202, 96.0], [131.011597, 99.0], [145.195999, 138.0], [159.042404, 115.0], [163.060806, 428.0], [218.484497, 214.0], [218.509094, 221.0], [221.116898, 206.0], [237.148697, 301.0], [281.140411, 999.0], [282.141693, 128.0], [297.134186, 389.0], [303.290985, 158.0], [307.112213, 101.0], [307.156891, 101.0], [325.128113, 285.0], [343.138885, 367.0], [343.212708, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 770.25 Da; putative annotation: N/A; putative formula: C54H42O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345750", "EXTRACTSCAN": "24211", "SCANS": "24211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m0i-7901310010-f05533663e59a3fbc2a1"}, "peaks": [[71.012802, 607.0], [80.038002, 427.0], [89.023499, 808.0], [90.255798, 468.0], [92.129402, 412.0], [95.299698, 447.0], [101.023598, 671.0], [101.714897, 473.0], [119.034103, 468.0], [128.034393, 999.0], [131.034805, 478.0], [161.044006, 586.0], [306.194397, 724.0], [400.412811, 524.0], [433.131897, 483.0], [487.862793, 519.0], [513.796387, 533.0], [892.613525, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 357.1308 Da; putative annotation: N/A; putative formula: C12H28N3O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:5257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345751", "EXTRACTSCAN": "24212", "SCANS": "24212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2629000000-3b628243df68297cc3c9"}, "peaks": [[59.015301, 122.0], [89.024399, 142.0], [96.968498, 122.0], [99.002403, 122.0], [105.017197, 122.0], [113.024902, 122.0], [119.031197, 142.0], [141.0224, 122.0], [161.039093, 425.0], [179.052994, 567.0], [248.517593, 122.0], [265.079712, 122.0], [277.064697, 122.0], [296.063507, 122.0], [311.082214, 122.0], [337.044098, 142.0], [341.101807, 142.0], [354.068207, 122.0], [355.084412, 425.0], [356.123291, 999.0], [358.101898, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 330.2037 Da; putative annotation: N/A; putative formula: C17H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:11646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345752", "EXTRACTSCAN": "24213", "SCANS": "24213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jbi-9611100000-8c2f360215a04144e075"}, "peaks": [[50.7187, 146.0], [55.946602, 144.0], [56.372002, 138.0], [59.013199, 258.0], [62.961102, 147.0], [67.335503, 171.0], [68.506203, 159.0], [70.201401, 155.0], [71.013298, 756.0], [72.992599, 244.0], [73.029099, 283.0], [83.013397, 190.0], [85.029198, 292.0], [87.8722, 164.0], [89.0242, 494.0], [91.212997, 188.0], [91.914398, 302.0], [92.4916, 178.0], [96.5634, 186.0], [97.0298, 202.0], [97.532997, 180.0], [100.366997, 186.0], [101.024399, 999.0], [102.293503, 193.0], [104.377403, 194.0], [112.985497, 281.0], [113.024696, 279.0], [121.274597, 204.0], [158.609497, 212.0], [161.045303, 222.0], [169.013397, 196.0], [176.993301, 169.0], [195.501099, 208.0], [228.558105, 208.0], [285.643585, 204.0], [294.020691, 194.0], [317.196686, 864.0], [414.049896, 208.0], [463.254211, 568.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 217.0753 Da; putative annotation: N/A; putative formula: C13H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:19_b2t2_wt:scan:3352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345753", "EXTRACTSCAN": "24214", "SCANS": "24214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-d77ff48f89f910e1aec0"}, "peaks": [[65.042198, 29.0], [72.277702, 27.0], [73.2453, 27.0], [145.065002, 51.0], [157.052704, 167.0], [171.068604, 634.0], [171.084396, 56.0], [172.076294, 999.0], [172.093002, 58.0], [173.424698, 27.0], [184.075897, 44.0], [186.056, 56.0], [227.120102, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 316.2772 Da; putative annotation: N/A; putative formula: C22H36O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_07-02:scan:1474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345754", "EXTRACTSCAN": "24215", "SCANS": "24215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9711200000-1646db2968930f8ab97e"}, "peaks": [[50.834, 211.0], [53.0844, 208.0], [57.033798, 414.0], [59.0131, 999.0], [62.074799, 235.0], [71.013298, 560.0], [73.028999, 746.0], [74.487503, 261.0], [75.044601, 262.0], [78.958603, 545.0], [85.029099, 493.0], [89.0243, 403.0], [96.9599, 923.0], [109.029701, 359.0], [112.985802, 376.0], [115.039902, 409.0], [120.1595, 253.0], [125.024696, 266.0], [130.087494, 303.0], [137.024002, 276.0], [137.593307, 275.0], [150.369995, 318.0], [161.045593, 614.0], [162.590698, 270.0], [163.377396, 271.0], [175.038803, 271.0], [177.591995, 272.0], [181.123795, 515.0], [250.486206, 279.0], [251.206299, 267.0], [277.006409, 269.0], [282.963715, 300.0], [303.625885, 282.0], [307.005798, 253.0], [314.450806, 283.0], [329.772095, 287.0], [495.259705, 441.0], [495.332611, 969.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 174.0158 Da; putative annotation: N/A; putative formula: C10H8O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_51_Col_Amb_6h_5ul_ddms2:scan:1054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345755", "EXTRACTSCAN": "24216", "SCANS": "24216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9561100000-23bbf8062041cd5b6a9f"}, "peaks": [[50.036598, 193.0], [50.7855, 203.0], [52.332802, 166.0], [53.1007, 167.0], [55.944, 159.0], [58.207901, 197.0], [59.012798, 755.0], [63.424999, 176.0], [66.406097, 232.0], [66.948997, 194.0], [69.622101, 173.0], [71.012802, 316.0], [81.812798, 194.0], [82.690697, 202.0], [84.175201, 169.0], [89.023201, 452.0], [100.392197, 206.0], [106.664101, 157.0], [119.013199, 185.0], [119.033699, 394.0], [123.447502, 194.0], [137.987198, 220.0], [140.780197, 188.0], [142.997192, 229.0], [149.822998, 188.0], [158.460495, 179.0], [164.824493, 181.0], [165.595596, 208.0], [206.307404, 180.0], [216.399902, 999.0], [218.355301, 207.0], [218.695602, 178.0], [241.661697, 225.0], [242.016098, 183.0], [257.109589, 223.0], [270.642487, 185.0], [293.203186, 221.0], [293.998199, 194.0], [331.983612, 176.0], [341.108307, 315.0], [423.413605, 186.0], [448.532196, 226.0], [493.414001, 190.0], [494.770203, 207.0], [507.610504, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 58.0427 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S01_neg_2:scan:2199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345756", "EXTRACTSCAN": "24217", "SCANS": "24217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap1-5900000000-6b0206ff103591919d3f"}, "peaks": [[57.0336, 551.0], [59.012798, 981.0], [71.012802, 263.0], [72.992203, 710.0], [73.028397, 440.0], [80.963997, 403.0], [83.049004, 309.0], [85.028297, 624.0], [87.007797, 717.0], [87.044098, 312.0], [95.049202, 362.0], [96.959, 475.0], [97.064301, 299.0], [99.044197, 500.0], [107.049103, 304.0], [109.064796, 462.0], [111.043999, 478.0], [113.023102, 450.0], [116.927399, 467.0], [121.064903, 372.0], [123.044098, 473.0], [123.080803, 351.0], [125.060303, 412.0], [126.904099, 294.0], [127.039398, 249.0], [135.044296, 256.0], [135.080597, 470.0], [137.059998, 461.0], [139.039307, 385.0], [139.075302, 383.0], [147.080093, 261.0], [149.060394, 436.0], [151.075302, 554.0], [153.054901, 264.0], [153.091507, 319.0], [161.059998, 250.0], [161.096695, 243.0], [163.075897, 373.0], [165.054901, 279.0], [165.091599, 255.0], [167.070496, 354.0], [177.054993, 272.0], [177.092407, 324.0], [179.070694, 289.0], [179.106995, 257.0], [189.092102, 348.0], [191.107498, 278.0], [203.107605, 317.0], [249.114502, 244.0], [519.22522, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 187.0244 Da; putative annotation: N/A; putative formula: C6HN7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345757", "EXTRACTSCAN": "24218", "SCANS": "24218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-2910000000-080899a2c291b05890d5"}, "peaks": [[59.013, 132.0], [71.0131, 181.0], [73.028801, 48.0], [75.008102, 62.0], [78.958397, 152.0], [85.028999, 141.0], [87.008102, 66.0], [89.023903, 280.0], [95.013496, 18.0], [96.959801, 191.0], [96.969299, 40.0], [99.0084, 46.0], [101.024101, 256.0], [102.027496, 23.0], [102.055702, 86.0], [103.059097, 29.0], [110.9851, 487.0], [111.988297, 20.0], [112.989502, 20.0], [113.0243, 349.0], [118.050797, 323.0], [119.034698, 93.0], [129.019196, 28.0], [131.034698, 46.0], [143.034897, 57.0], [149.045502, 38.0], [152.995895, 38.0], [161.045395, 102.0], [165.040207, 114.0], [167.044693, 23.0], [175.024597, 21.0], [179.056, 193.0], [185.021805, 999.0], [186.025101, 96.0], [187.026398, 28.0], [190.071899, 73.0], [191.019699, 23.0], [191.055893, 530.0], [192.059601, 58.0], [197.307999, 18.0], [217.053299, 30.0], [221.066696, 43.0], [249.061203, 25.0], [267.071991, 569.0], [268.0755, 36.0], [280.103088, 22.0], [289.073212, 30.0], [291.881897, 18.0], [341.108612, 19.0], [343.124115, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 244.111 Da; putative annotation: N/A; putative formula: C16H12N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345758", "EXTRACTSCAN": "24219", "SCANS": "24219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9710200000-9b40b4b8d1a7702a616c"}, "peaks": [[57.033501, 325.0], [59.012798, 744.0], [69.0336, 238.0], [71.012802, 421.0], [72.992203, 670.0], [73.028503, 897.0], [75.007896, 626.0], [78.917999, 202.0], [83.0495, 234.0], [85.028397, 655.0], [87.007797, 530.0], [87.043999, 243.0], [95.0494, 296.0], [97.028503, 315.0], [98.023598, 187.0], [99.007599, 336.0], [99.044197, 272.0], [101.023499, 425.0], [107.049301, 232.0], [111.043999, 183.0], [113.023102, 668.0], [113.060204, 256.0], [116.928001, 199.0], [121.064697, 178.0], [123.044701, 451.0], [125.023003, 296.0], [125.059601, 194.0], [127.039597, 265.0], [135.0802, 210.0], [137.060303, 390.0], [138.055695, 226.0], [139.039993, 207.0], [141.055099, 235.0], [149.060104, 186.0], [151.039902, 201.0], [160.841705, 185.0], [161.059601, 264.0], [163.075302, 294.0], [165.054901, 196.0], [201.091599, 226.0], [225.808197, 205.0], [243.1035, 223.0], [250.119202, 262.0], [271.133911, 178.0], [356.916412, 190.0], [393.153503, 184.0], [435.162201, 302.0], [437.17749, 232.0], [449.148285, 236.0], [481.170288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 346.1241 Da; putative annotation: N/A; putative formula: C19H22O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-2-444-4b-S_IR02_rerun_213:scan:4176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345759", "EXTRACTSCAN": "24220", "SCANS": "24220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5605900000-4a2a2fb3c28a608c270c"}, "peaks": [[59.012501, 74.0], [64.039398, 29.0], [66.084198, 28.0], [66.122803, 28.0], [66.558899, 28.0], [66.794701, 35.0], [68.1679, 27.0], [71.012299, 88.0], [89.023003, 262.0], [101.023102, 133.0], [104.994598, 29.0], [113.022903, 63.0], [119.033798, 76.0], [149.044403, 460.0], [323.134888, 541.0], [345.114502, 43.0], [495.170013, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 340.1643 Da; putative annotation: N/A; putative formula: C17H28N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.314000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:31_OS1_M_SAMPLE_Env_C7_Neg:scan:2339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345760", "EXTRACTSCAN": "24221", "SCANS": "24221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1219101000-3a7bd6766a41f11d5470"}, "peaks": [[83.048599, 30.0], [97.064301, 212.0], [104.812798, 12.0], [122.059601, 156.0], [139.0625, 157.0], [154.086197, 45.0], [164.069794, 15.0], [171.397903, 10.0], [215.070602, 16.0], [219.125504, 14.0], [229.050003, 49.0], [234.149307, 14.0], [243.065704, 26.0], [244.074097, 18.0], [249.089493, 12.0], [265.087097, 13.0], [271.098389, 16.0], [281.116302, 16.0], [299.161285, 12.0], [309.113586, 40.0], [315.12381, 12.0], [317.136688, 13.0], [327.123108, 57.0], [329.104309, 22.0], [331.156189, 16.0], [341.139099, 42.0], [342.13501, 18.0], [344.121399, 16.0], [348.181885, 13.0], [358.167603, 43.0], [359.150085, 999.0], [376.176392, 71.0], [439.212097, 60.0], [443.208099, 16.0], [457.223999, 78.0], [475.860291, 13.0], [514.247498, 18.0], [612.317688, 177.0], [656.282776, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 182.0576 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_G1:scan:646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345761", "EXTRACTSCAN": "24222", "SCANS": "24222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9420000000-ccf484869806e4523dbc"}, "peaks": [[50.953899, 129.0], [56.664001, 127.0], [59.013199, 351.0], [71.013298, 291.0], [76.903503, 168.0], [78.750099, 151.0], [89.024101, 999.0], [98.879097, 161.0], [101.024696, 221.0], [125.024696, 530.0], [131.035904, 247.0], [199.0625, 302.0], [293.088409, 388.0], [298.044708, 173.0], [364.79599, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 314.1726 Da; putative annotation: N/A; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:3354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345762", "EXTRACTSCAN": "24223", "SCANS": "24223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvi-9600200000-dd5b2e309ab8eccd7049"}, "peaks": [[55.0182, 23.0], [57.033901, 999.0], [58.005299, 18.0], [59.013199, 806.0], [71.0093, 17.0], [71.013298, 352.0], [72.9925, 33.0], [73.0289, 76.0], [81.034103, 24.0], [83.013702, 61.0], [85.029099, 162.0], [86.000702, 11.0], [87.0084, 17.0], [89.0242, 57.0], [95.013603, 33.0], [99.008797, 47.0], [99.045097, 778.0], [101.024399, 411.0], [107.050301, 13.0], [110.1045, 11.0], [113.0243, 129.0], [117.034203, 25.0], [123.044998, 12.0], [125.024399, 307.0], [132.021698, 13.0], [133.029404, 360.0], [135.045197, 216.0], [143.034805, 38.0], [145.029297, 33.0], [149.060806, 11.0], [151.0616, 21.0], [161.024399, 944.0], [161.043503, 49.0], [177.055603, 29.0], [179.0354, 58.0], [198.198303, 11.0], [221.046204, 17.0], [243.725296, 11.0], [251.056305, 11.0], [281.066711, 16.0], [309.497192, 11.0], [331.176086, 218.0], [373.186493, 100.0], [377.162811, 12.0], [413.217102, 21.0], [415.161713, 16.0], [431.134186, 14.0], [439.160889, 28.0], [475.144409, 602.0], [475.217804, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 210.0896 Da; putative annotation: N/A; putative formula: C11H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345763", "EXTRACTSCAN": "24224", "SCANS": "24224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7922000000-81713d51ad33775d4702"}, "peaks": [[57.0336, 302.0], [59.012798, 688.0], [71.012802, 350.0], [72.992104, 791.0], [73.028503, 749.0], [75.007599, 431.0], [85.028397, 503.0], [87.0075, 786.0], [87.0438, 255.0], [95.049004, 356.0], [97.028503, 449.0], [99.007797, 226.0], [99.044098, 318.0], [101.0233, 467.0], [109.028, 229.0], [111.007401, 258.0], [111.044098, 411.0], [113.023399, 304.0], [113.060303, 289.0], [115.038902, 271.0], [121.065002, 285.0], [123.044098, 338.0], [125.023499, 240.0], [125.059799, 296.0], [127.038597, 233.0], [135.043701, 218.0], [135.080505, 286.0], [137.059601, 486.0], [139.038803, 353.0], [141.054993, 236.0], [149.059799, 272.0], [149.096405, 234.0], [151.0392, 232.0], [151.074997, 247.0], [153.054901, 231.0], [163.076096, 334.0], [165.054596, 335.0], [165.090897, 234.0], [175.075394, 235.0], [177.056198, 261.0], [207.101303, 250.0], [209.080902, 293.0], [219.0979, 999.0], [219.123795, 278.0], [303.157715, 266.0], [343.157898, 239.0], [351.146606, 299.0], [369.113495, 217.0], [387.12381, 953.0], [387.161987, 513.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 414.19 Da; putative annotation: N/A; putative formula: C31H27O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096959_n:scan:1131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345764", "EXTRACTSCAN": "24225", "SCANS": "24225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-067i-5690000000-18a5cb6c53988f63fb39"}, "peaks": [[56.239399, 40.0], [57.033001, 36.0], [59.012299, 336.0], [64.3601, 35.0], [71.012199, 126.0], [89.023003, 228.0], [99.043701, 60.0], [101.022903, 100.0], [113.022598, 45.0], [117.237297, 55.0], [121.027901, 121.0], [131.033493, 52.0], [133.049393, 527.0], [149.044495, 61.0], [165.128693, 59.0], [174.360001, 46.0], [181.050797, 58.0], [196.306396, 49.0], [207.138794, 105.0], [209.117493, 204.0], [216.036896, 54.0], [225.1492, 106.0], [233.0793, 50.0], [269.139801, 999.0], [389.160614, 139.0], [531.615173, 43.0], [565.253723, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 312.2299 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:11365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345765", "EXTRACTSCAN": "24226", "SCANS": "24226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-5923100000-e4e767b1a99c674b686e"}, "peaks": [[53.728802, 144.0], [56.913399, 132.0], [59.0131, 502.0], [71.013199, 653.0], [73.103104, 170.0], [73.189003, 139.0], [74.121201, 155.0], [82.393402, 137.0], [87.489502, 162.0], [89.024002, 484.0], [97.028999, 189.0], [97.0905, 150.0], [101.024101, 591.0], [112.985497, 510.0], [113.0242, 436.0], [125.024498, 317.0], [134.501099, 165.0], [137.929703, 151.0], [149.0271, 211.0], [162.565399, 173.0], [168.7677, 163.0], [169.014496, 205.0], [171.102493, 999.0], [174.955597, 189.0], [179.904007, 171.0], [181.123093, 347.0], [192.283295, 193.0], [196.226395, 192.0], [200.162903, 189.0], [211.134293, 388.0], [229.144897, 281.0], [241.705704, 182.0], [242.910202, 172.0], [315.962799, 182.0], [329.233795, 744.0], [330.23761, 254.0], [342.849487, 215.0], [374.481598, 175.0], [389.8862, 173.0], [400.8703, 176.0], [460.779785, 206.0], [487.256195, 179.0], [488.226105, 192.0], [540.124878, 199.0], [543.15332, 207.0], [604.908508, 208.0], [632.615112, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 156.1148 Da; putative annotation: N/A; putative formula: C9H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_7:scan:4407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345766", "EXTRACTSCAN": "24227", "SCANS": "24227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5619000000-8db96fc0f6eaefa8433b"}, "peaks": [[59.012798, 31.0], [61.987099, 18.0], [71.012703, 78.0], [72.991898, 26.0], [75.007599, 205.0], [80.963997, 17.0], [85.028397, 133.0], [87.007698, 46.0], [87.284897, 11.0], [89.023003, 11.0], [95.012604, 20.0], [99.007698, 45.0], [103.002296, 14.0], [111.007301, 15.0], [112.984497, 37.0], [113.0233, 227.0], [115.0019, 21.0], [117.017998, 17.0], [129.018402, 24.0], [155.106705, 10.0], [157.012894, 31.0], [173.117203, 319.0], [174.1203, 18.0], [175.023499, 52.0], [215.128006, 55.0], [269.045288, 13.0], [287.149506, 59.0], [289.12851, 19.0], [305.161713, 21.0], [331.138397, 24.0], [349.113586, 33.0], [349.149597, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 317.1833 Da; putative annotation: N/A; putative formula: C15H27NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_C12:scan:1187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345767", "EXTRACTSCAN": "24228", "SCANS": "24228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9621200000-2d9e2da0e720aa56d1b0"}, "peaks": [[52.292801, 666.0], [53.2957, 647.0], [59.013, 871.0], [60.941502, 635.0], [63.9011, 612.0], [68.422501, 616.0], [71.013496, 615.0], [89.023903, 773.0], [91.917702, 894.0], [101.0243, 999.0], [101.428703, 604.0], [113.024498, 850.0], [161.0457, 709.0], [175.2556, 673.0], [189.066406, 607.0], [220.059799, 679.0], [241.623795, 657.0], [247.909393, 682.0], [302.912415, 635.0], [329.997009, 635.0], [432.7966, 726.0], [453.238892, 862.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FUCOSE (delta mass: 84.0572 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_H11:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345768", "EXTRACTSCAN": "24229", "SCANS": "24229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c03-7930000000-036ddf1473a8e34874d2"}, "peaks": [[55.644798, 281.0], [59.0131, 999.0], [63.268002, 235.0], [68.506699, 233.0], [73.002403, 234.0], [83.049698, 249.0], [87.212502, 247.0], [87.878403, 240.0], [93.821899, 228.0], [100.791603, 236.0], [111.081703, 966.0], [123.081902, 296.0], [141.092194, 410.0], [143.071198, 469.0], [155.088898, 278.0], [173.081894, 902.0], [213.289307, 257.0], [221.980301, 265.0], [247.119293, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 234.0387 Da; putative annotation: N/A; putative formula: C9H6N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:5103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345769", "EXTRACTSCAN": "24230", "SCANS": "24230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbl-7900000000-6b6cb965b48dadcc2720"}, "peaks": [[59.009899, 666.0], [71.009399, 285.0], [72.522598, 285.0], [72.9925, 285.0], [74.005798, 285.0], [81.030899, 285.0], [83.013901, 285.0], [86.743896, 285.0], [89.019096, 999.0], [97.066803, 285.0], [98.023102, 285.0], [101.024803, 999.0], [111.673798, 285.0], [119.035797, 285.0], [128.034698, 285.0], [128.906097, 285.0], [143.028793, 666.0], [152.044296, 285.0], [159.031998, 285.0], [161.041, 999.0], [185.083206, 285.0], [191.059601, 285.0], [233.079605, 285.0], [307.033112, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyadenosine cyclic 3',5'-(hydrogen phosphate) (delta mass: 34.0028 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:6334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345770", "EXTRACTSCAN": "24231", "SCANS": "24231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-8791000000-1c85cab070b15792e810"}, "peaks": [[78.9571, 999.0], [79.9505, 428.0], [96.969101, 999.0], [98.588097, 428.0], [98.836601, 428.0], [134.034698, 500.0], [150.980606, 428.0], [153.592499, 428.0], [163.044998, 428.0], [172.034195, 428.0], [174.025208, 428.0], [180.115997, 428.0], [203.014099, 428.0], [210.113693, 428.0], [211.021301, 500.0], [221.145599, 428.0], [230.010605, 428.0], [231.047607, 428.0], [294.044098, 428.0], [297.587708, 428.0], [346.066589, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 111.0685 Da; putative annotation: N/A; putative formula: C6H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3A:scan:865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345771", "EXTRACTSCAN": "24232", "SCANS": "24232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-15284df5e48706400a35"}, "peaks": [[50.051601, 27.0], [54.587101, 30.0], [55.923901, 32.0], [56.115799, 30.0], [63.0686, 27.0], [73.148102, 29.0], [73.693802, 28.0], [80.461502, 32.0], [83.898804, 29.0], [85.618401, 34.0], [92.050102, 47.0], [100.564301, 28.0], [107.355003, 28.0], [110.060898, 397.0], [115.093597, 31.0], [120.451599, 27.0], [123.276497, 28.0], [148.033707, 50.0], [148.039993, 999.0], [149.047607, 44.0], [173.456696, 67.0], [184.504898, 30.0], [192.029495, 116.0], [192.884201, 30.0], [193.037598, 116.0], [204.912506, 68.0], [221.679001, 31.0], [259.108307, 143.0], [303.098389, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1068.5143 Da; putative annotation: N/A; putative formula: C59H72N8O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1247.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ140_neg_1:scan:4120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345772", "EXTRACTSCAN": "24233", "SCANS": "24233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-06a5cb3f2b00175b66f5"}, "peaks": [[87.007698, 53.0], [89.023399, 248.0], [95.012802, 137.0], [97.028397, 71.0], [101.023499, 434.0], [113.023399, 886.0], [113.032402, 41.0], [119.033997, 43.0], [124.015701, 100.0], [125.0233, 182.0], [131.033905, 74.0], [142.025894, 31.0], [143.034195, 111.0], [149.044403, 45.0], [161.0448, 999.0], [161.060394, 42.0], [179.055405, 67.0], [221.525497, 87.0], [298.8909, 23.0], [305.088898, 28.0], [323.098785, 51.0], [474.158997, 26.0], [490.150787, 24.0], [649.371216, 27.0], [818.579529, 25.0], [835.450073, 53.0], [979.483582, 32.0], [997.503113, 183.0], [1159.561768, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 548.1863 Da; putative annotation: N/A; putative formula: C23H36N2O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4G:scan:4844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345773", "EXTRACTSCAN": "24234", "SCANS": "24234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-8914104000-e644d43389160753d64d"}, "peaks": [[54.3797, 99.0], [56.391998, 101.0], [59.145699, 114.0], [63.376099, 97.0], [63.413799, 123.0], [64.723, 107.0], [67.590202, 94.0], [71.013397, 146.0], [78.655899, 99.0], [79.7976, 97.0], [83.381302, 102.0], [84.898102, 111.0], [87.008301, 173.0], [89.024101, 524.0], [101.023804, 247.0], [107.384499, 115.0], [113.0242, 170.0], [120.404099, 109.0], [138.645401, 124.0], [143.033997, 147.0], [173.455795, 259.0], [173.4646, 240.0], [174.4104, 111.0], [179.055099, 401.0], [180.058701, 126.0], [194.297394, 107.0], [200.082397, 122.0], [216.589096, 126.0], [329.503204, 113.0], [383.118896, 294.0], [384.122314, 297.0], [385.12439, 373.0], [431.483093, 129.0], [453.995789, 130.0], [667.218201, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 592.5063 Da; putative annotation: N/A; putative formula: C37H68O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.562000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096909_n:scan:3291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345774", "EXTRACTSCAN": "24235", "SCANS": "24235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-7970000000-6640144e3bbd94376e04"}, "peaks": [[51.648701, 103.0], [53.722698, 130.0], [59.012299, 307.0], [62.6478, 117.0], [67.480904, 106.0], [71.012398, 247.0], [71.728996, 123.0], [89.022797, 209.0], [101.022903, 361.0], [101.844498, 152.0], [103.296501, 163.0], [109.173798, 147.0], [113.022697, 175.0], [149.360703, 144.0], [151.634399, 138.0], [161.044205, 237.0], [169.517197, 143.0], [201.832794, 153.0], [241.2164, 999.0], [249.803802, 146.0], [612.719177, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 313.2379 Da; putative annotation: N/A; putative formula: C17H27N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "654.347000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:9461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345775", "EXTRACTSCAN": "24236", "SCANS": "24236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0119754000-fcab020294e8b068716e"}, "peaks": [[101.026802, 48.0], [171.102707, 143.0], [172.1064, 25.0], [181.121704, 39.0], [199.134201, 27.0], [229.145096, 44.0], [235.131699, 44.0], [241.138504, 45.0], [253.1371, 61.0], [253.1492, 15.0], [254.154404, 31.0], [271.161285, 48.0], [301.768585, 50.0], [313.169586, 17.0], [329.231812, 702.0], [330.238312, 999.0], [371.249512, 304.0], [372.250702, 291.0], [402.257812, 280.0], [431.270111, 183.0], [432.26709, 513.0], [491.283386, 43.0], [491.300293, 224.0], [492.272186, 203.0], [492.293091, 583.0], [533.292725, 387.0], [534.289185, 194.0], [534.311829, 211.0], [534.338989, 67.0], [576.3078, 185.0], [576.320618, 115.0], [594.328796, 123.0], [594.358093, 70.0], [608.198608, 38.0], [654.223877, 78.0], [654.254578, 49.0], [654.323975, 293.0], [654.35022, 713.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 44.0781 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:1_Palsa_ext2:scan:1090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345776", "EXTRACTSCAN": "24237", "SCANS": "24237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9034100000-c0b5647475c6ec8364d1"}, "peaks": [[57.033401, 533.0], [59.012699, 999.0], [71.012604, 453.0], [72.991798, 577.0], [85.028198, 563.0], [87.007698, 632.0], [99.0681, 371.0], [109.270103, 393.0], [218.421906, 354.0], [224.8573, 622.0], [251.127197, 442.0], [286.916199, 348.0], [340.197296, 342.0], [351.142212, 675.0], [367.181396, 346.0], [369.065613, 500.0], [413.186401, 626.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 689.633 Da; putative annotation: N/A; putative formula: C45H79N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "868.689000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8955:TQC17_MS2_DDA_x1_NEG_povtor:scan:3807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345777", "EXTRACTSCAN": "24238", "SCANS": "24238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7900000050-283c82a042c4d8f122af"}, "peaks": [[65.468803, 83.0], [71.012299, 185.0], [77.493797, 89.0], [81.308296, 85.0], [87.350098, 84.0], [89.022903, 604.0], [92.354401, 201.0], [101.022903, 325.0], [103.955002, 78.0], [107.7584, 83.0], [109.102203, 83.0], [113.022598, 210.0], [119.033203, 323.0], [161.043304, 107.0], [168.587006, 84.0], [179.054794, 222.0], [197.471893, 88.0], [375.390594, 100.0], [472.757111, 93.0], [791.508484, 116.0], [822.681885, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 172.1624 Da; putative annotation: N/A; putative formula: C14H20O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_076:scan:3948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345778", "EXTRACTSCAN": "24239", "SCANS": "24239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9435000000-ee43f0c20cfcda5de4dd"}, "peaks": [[57.033298, 813.0], [59.0126, 919.0], [85.028503, 370.0], [96.958801, 384.0], [97.029404, 201.0], [114.810997, 231.0], [118.623199, 223.0], [121.065102, 234.0], [147.077499, 225.0], [163.843002, 202.0], [189.164001, 270.0], [217.157303, 269.0], [259.208191, 504.0], [285.182404, 258.0], [303.193115, 999.0], [347.179108, 597.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 224.0446 Da; putative annotation: N/A; putative formula: C10H4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345779", "EXTRACTSCAN": "24240", "SCANS": "24240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9450300000-9049f03a8163d50a93cc"}, "peaks": [[55.335098, 104.0], [57.0331, 110.0], [58.946301, 105.0], [59.012501, 254.0], [60.725399, 125.0], [62.563202, 130.0], [63.4688, 107.0], [71.012398, 353.0], [75.007301, 560.0], [85.028, 879.0], [87.007004, 594.0], [99.266502, 123.0], [113.023102, 482.0], [159.0289, 329.0], [160.052094, 141.0], [160.645203, 118.0], [185.646194, 122.0], [188.046906, 240.0], [196.019394, 141.0], [202.062195, 924.0], [203.070404, 999.0], [257.042694, 199.0], [257.676086, 165.0], [322.12561, 151.0], [393.371887, 134.0], [401.085205, 666.0], [401.18219, 608.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 114.1044 Da; putative annotation: N/A; putative formula: C7H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2H_LPool_Neg:scan:2637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345780", "EXTRACTSCAN": "24241", "SCANS": "24241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9050000000-be7698d415f2e4090e99"}, "peaks": [[57.034302, 32.0], [59.013699, 65.0], [71.013802, 381.0], [71.050201, 287.0], [73.029404, 28.0], [73.065804, 92.0], [75.044998, 23.0], [85.029503, 42.0], [87.008698, 271.0], [89.024399, 494.0], [117.055801, 13.0], [129.055801, 69.0], [159.081802, 16.0], [203.051605, 26.0], [203.072495, 45.0], [203.128799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 892.4745 Da; putative annotation: (3.beta.,5.Xi.,9.Xi.,18.Xi.,22.beta.)-22-Hydroxy-25-oxoolean-12-en-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-.beta.-D-xylopyranosyl-(1->2)-.beta.-D-glucopyranosiduronic acid; putative formula: C47H72O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1085.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:4455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345781", "EXTRACTSCAN": "24242", "SCANS": "24242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000103-7b6967d8362ac5a12475"}, "peaks": [[103.000801, 115.0], [112.9841, 89.0], [113.0252, 113.0], [113.740898, 58.0], [114.095596, 28.0], [131.038101, 81.0], [132.037796, 100.0], [149.043503, 78.0], [193.035507, 347.0], [193.213898, 45.0], [193.615906, 76.0], [194.038193, 73.0], [339.120789, 76.0], [340.828491, 30.0], [341.838715, 46.0], [451.263092, 60.0], [533.166077, 57.0], [636.296997, 52.0], [650.36908, 63.0], [673.146423, 33.0], [711.177124, 37.0], [747.674683, 28.0], [768.478882, 63.0], [795.419189, 61.0], [795.607483, 39.0], [848.223572, 30.0], [909.443115, 40.0], [926.345886, 39.0], [954.443176, 92.0], [957.460999, 37.0], [970.836609, 28.0], [971.482605, 145.0], [972.485107, 52.0], [972.549072, 48.0], [973.056519, 28.0], [973.505188, 70.0], [974.831909, 39.0], [1038.019043, 40.0], [1045.000854, 28.0], [1047.144531, 36.0], [1073.515259, 36.0], [1084.515869, 40.0], [1084.613647, 61.0], [1084.924194, 34.0], [1085.067749, 34.0], [1085.390015, 61.0], [1085.482178, 999.0], [1085.569458, 60.0], [1085.621338, 31.0], [1085.785034, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 252.0995 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T3-2-E008_IR002__161:scan:1665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345782", "EXTRACTSCAN": "24243", "SCANS": "24243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-6a5e04416f439882153d"}, "peaks": [[53.5065, 160.0], [59.012199, 383.0], [59.0994, 162.0], [71.012199, 999.0], [72.607903, 176.0], [73.027603, 319.0], [75.386902, 170.0], [77.916603, 177.0], [85.027702, 308.0], [101.022797, 322.0], [117.532097, 196.0], [134.800797, 197.0], [167.612198, 185.0], [269.101105, 230.0], [309.873505, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABITOL (delta mass: 52.0304 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345783", "EXTRACTSCAN": "24244", "SCANS": "24244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9530000000-36c0cf0b714f17f51d7a"}, "peaks": [[51.8605, 94.0], [52.1572, 108.0], [53.5853, 96.0], [54.1105, 115.0], [55.017502, 438.0], [57.0331, 167.0], [59.012501, 614.0], [66.4478, 107.0], [69.033302, 227.0], [71.012497, 269.0], [71.049301, 105.0], [71.465897, 131.0], [72.991798, 261.0], [73.028297, 177.0], [75.007401, 157.0], [81.033302, 165.0], [83.012398, 295.0], [83.048599, 97.0], [85.028198, 327.0], [95.049103, 195.0], [96.778603, 113.0], [97.028297, 200.0], [97.064598, 311.0], [99.007599, 320.0], [99.0439, 488.0], [101.022903, 258.0], [113.022499, 111.0], [113.059502, 200.0], [115.038498, 484.0], [123.043503, 296.0], [141.054703, 227.0], [141.090302, 106.0], [159.065094, 243.0], [159.101501, 118.0], [174.916702, 183.0], [185.044098, 312.0], [185.080994, 266.0], [192.927795, 475.0], [203.037994, 129.0], [203.054703, 669.0], [203.074493, 180.0], [203.091202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 204.2234 Da; putative annotation: N/A; putative formula: C16H28O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN12b:scan:8723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345784", "EXTRACTSCAN": "24245", "SCANS": "24245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-8896800000-d428da344606ee38581c"}, "peaks": [[53.245399, 41.0], [59.0121, 32.0], [71.0121, 36.0], [75.007103, 28.0], [78.957397, 50.0], [79.955597, 24.0], [85.027802, 17.0], [89.022797, 22.0], [92.192703, 38.0], [95.950401, 20.0], [96.958504, 772.0], [99.079803, 11.0], [101.022797, 25.0], [110.983704, 61.0], [113.095497, 15.0], [129.017395, 17.0], [129.090393, 51.0], [138.969696, 18.0], [143.0336, 12.0], [150.968903, 15.0], [151.110901, 13.0], [152.994598, 88.0], [167.010406, 48.0], [168.980103, 28.0], [169.122101, 23.0], [171.1017, 42.0], [176.984695, 12.0], [177.0392, 241.0], [181.121994, 43.0], [183.137299, 21.0], [185.020706, 99.0], [185.118301, 13.0], [193.123398, 15.0], [194.996002, 14.0], [197.117203, 115.0], [199.132294, 30.0], [211.133102, 152.0], [213.007095, 49.0], [241.001602, 18.0], [245.042999, 21.0], [249.186096, 13.0], [256.996887, 267.0], [267.196594, 251.0], [275.201691, 13.0], [293.175415, 115.0], [293.211395, 200.0], [311.186096, 117.0], [311.221985, 660.0], [311.260712, 14.0], [479.194885, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 58.0422 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_13:scan:541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345785", "EXTRACTSCAN": "24246", "SCANS": "24246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-020a-9613000000-f8aca7bf14777f1aec76"}, "peaks": [[54.580601, 172.0], [57.0336, 285.0], [59.012798, 504.0], [67.659698, 173.0], [69.033501, 172.0], [71.013, 373.0], [72.991997, 333.0], [73.028198, 239.0], [77.392097, 221.0], [78.958, 671.0], [80.963799, 222.0], [85.028503, 519.0], [87.007698, 349.0], [88.653, 202.0], [89.023102, 326.0], [96.886398, 185.0], [96.969002, 200.0], [97.028099, 208.0], [101.0233, 314.0], [110.984703, 203.0], [111.043404, 197.0], [113.023399, 625.0], [115.038696, 235.0], [121.064903, 264.0], [125.023598, 441.0], [125.060699, 211.0], [127.038696, 236.0], [160.8405, 427.0], [162.838196, 283.0], [183.372604, 183.0], [213.124207, 190.0], [221.687897, 686.0], [237.079605, 218.0], [341.086792, 268.0], [353.144714, 348.0], [361.149811, 222.0], [363.114807, 226.0], [385.851196, 253.0], [399.13501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 94.0929 Da; putative annotation: N/A; putative formula: C6H10N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH1-0803-NEG:scan:3643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345786", "EXTRACTSCAN": "24247", "SCANS": "24247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-2189000000-a7a416c66dc5d8e6ab60"}, "peaks": [[78.959702, 102.0], [96.9683, 337.0], [110.979599, 40.0], [110.983597, 81.0], [124.007896, 53.0], [221.057098, 114.0], [223.003998, 286.0], [241.020294, 294.0], [255.016907, 31.0], [255.029099, 321.0], [259.021301, 185.0], [273.035889, 32.0], [309.06131, 101.0], [334.996796, 280.0], [353.002411, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 274.0846 Da; putative annotation: N/A; putative formula: C8H14N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345787", "EXTRACTSCAN": "24248", "SCANS": "24248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-9410200000-f35fd0b58143a5ef5d9b"}, "peaks": [[57.033699, 240.0], [59.012798, 321.0], [69.0336, 186.0], [71.012901, 226.0], [72.991997, 658.0], [73.028, 336.0], [75.0075, 309.0], [80.964302, 254.0], [83.468903, 206.0], [84.927002, 186.0], [85.028503, 537.0], [87.007599, 720.0], [89.253403, 216.0], [95.193703, 171.0], [96.959099, 220.0], [99.301399, 181.0], [101.023499, 196.0], [107.0494, 276.0], [109.028297, 247.0], [109.064598, 244.0], [111.044098, 348.0], [113.023399, 200.0], [124.039299, 249.0], [125.0243, 192.0], [137.059799, 250.0], [164.376801, 233.0], [196.341003, 214.0], [225.706299, 405.0], [259.132904, 205.0], [264.189392, 201.0], [291.093811, 223.0], [337.568695, 204.0], [423.1362, 299.0], [467.116608, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 132.0583 Da; putative annotation: N/A; putative formula: C2H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345788", "EXTRACTSCAN": "24249", "SCANS": "24249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9620000000-4ac418458d136ada9b4b"}, "peaks": [[50.541401, 148.0], [57.0336, 398.0], [59.012798, 615.0], [65.205902, 146.0], [68.541199, 134.0], [69.0336, 258.0], [70.851501, 126.0], [71.012901, 365.0], [72.992203, 696.0], [73.028503, 652.0], [75.007797, 589.0], [81.033699, 188.0], [83.013, 226.0], [83.049103, 140.0], [85.028503, 368.0], [87.007698, 405.0], [87.0439, 158.0], [93.033897, 169.0], [95.049301, 188.0], [97.028397, 360.0], [99.007698, 228.0], [99.044296, 193.0], [101.023399, 426.0], [111.043999, 257.0], [113.023003, 330.0], [115.038696, 192.0], [117.017899, 185.0], [121.065102, 137.0], [123.044197, 329.0], [125.023499, 323.0], [125.059303, 303.0], [129.018402, 289.0], [139.039795, 236.0], [141.055405, 148.0], [143.035294, 183.0], [149.060394, 210.0], [151.039703, 183.0], [153.054794, 203.0], [165.055496, 239.0], [170.824799, 150.0], [177.055405, 188.0], [194.435699, 140.0], [197.081406, 168.0], [218.633896, 999.0], [218.660706, 354.0], [219.103195, 190.0], [267.140686, 150.0], [301.143585, 142.0], [303.153107, 328.0], [394.748505, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 220.1105 Da; putative annotation: N/A; putative formula: C13H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345789", "EXTRACTSCAN": "24250", "SCANS": "24250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9820100000-689077bcf1319730301b"}, "peaks": [[57.0336, 236.0], [59.012901, 867.0], [71.012901, 389.0], [72.992203, 833.0], [73.028603, 851.0], [75.007698, 684.0], [81.033699, 282.0], [83.0494, 218.0], [85.028503, 686.0], [87.007698, 820.0], [87.044098, 367.0], [89.023598, 271.0], [95.0495, 284.0], [97.0289, 692.0], [99.044197, 452.0], [101.023804, 406.0], [107.0495, 257.0], [109.028801, 363.0], [111.0084, 235.0], [111.044601, 461.0], [113.023598, 422.0], [113.059998, 313.0], [115.038803, 308.0], [121.064003, 339.0], [123.044403, 454.0], [123.081001, 214.0], [125.023697, 360.0], [125.060097, 364.0], [127.0392, 271.0], [129.0186, 224.0], [135.081604, 201.0], [137.059799, 331.0], [139.038696, 200.0], [139.076004, 202.0], [149.060394, 199.0], [151.075897, 267.0], [153.054596, 200.0], [155.070694, 257.0], [163.075302, 367.0], [165.091904, 233.0], [191.072006, 215.0], [205.086807, 214.0], [209.079803, 218.0], [217.088104, 218.0], [219.102402, 241.0], [219.967606, 999.0], [259.133698, 216.0], [303.159485, 234.0], [335.151886, 194.0], [457.169312, 921.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 74.0327 Da; putative annotation: N/A; putative formula: C2H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048163TP72_2Philic_P3b8_01_14241:scan:4039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345790", "EXTRACTSCAN": "24251", "SCANS": "24251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-6459000000-cb2830da4feb081a1157"}, "peaks": [[46.045601, 58.0], [55.0182, 46.0], [59.899101, 53.0], [74.418701, 47.0], [78.959198, 943.0], [96.711403, 50.0], [96.971199, 108.0], [99.057404, 58.0], [113.098801, 47.0], [120.020599, 40.0], [135.079605, 67.0], [136.935898, 54.0], [137.935699, 36.0], [139.007706, 45.0], [150.071503, 45.0], [152.994995, 127.0], [153.034698, 35.0], [154.000504, 35.0], [154.946594, 112.0], [155.9478, 36.0], [170.1073, 57.0], [171.004395, 36.0], [186.030807, 46.0], [198.901199, 54.0], [214.916794, 62.0], [216.916794, 49.0], [237.933395, 52.0], [240.949905, 60.0], [241.012299, 211.0], [244.939407, 36.0], [254.963898, 36.0], [256.963715, 91.0], [258.880615, 37.0], [259.024902, 113.0], [260.11499, 45.0], [260.884186, 48.0], [272.9552, 40.0], [283.548309, 52.0], [289.865997, 61.0], [292.890808, 39.0], [294.977203, 36.0], [314.874298, 96.0], [314.985199, 39.0], [316.872986, 50.0], [316.929504, 40.0], [330.999298, 355.0], [331.998291, 61.0], [332.846405, 58.0], [332.997986, 87.0], [333.059204, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 350.158 Da; putative annotation: N/A; putative formula: C18H27N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345791", "EXTRACTSCAN": "24252", "SCANS": "24252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9410000000-2951e1e4eeeeb460182f"}, "peaks": [[50.413898, 99.0], [57.0336, 157.0], [59.012901, 565.0], [67.745796, 99.0], [71.013, 338.0], [72.992302, 176.0], [73.016098, 107.0], [73.028702, 175.0], [75.007896, 999.0], [85.028702, 747.0], [85.884003, 118.0], [87.007896, 230.0], [89.023598, 246.0], [96.959396, 275.0], [99.008102, 234.0], [99.044197, 111.0], [101.023697, 203.0], [107.044403, 96.0], [113.023399, 399.0], [115.039299, 130.0], [127.038696, 222.0], [129.018204, 352.0], [129.054901, 214.0], [157.050293, 118.0], [165.040207, 234.0], [177.076508, 151.0], [200.515198, 119.0], [209.8069, 117.0], [225.663605, 177.0], [289.129211, 183.0], [310.119507, 118.0], [425.166687, 200.0], [515.194397, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 334.1053 Da; putative annotation: N/A; putative formula: C17H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_17:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345792", "EXTRACTSCAN": "24253", "SCANS": "24253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9831120000-c246948674d64ea317fe"}, "peaks": [[57.033699, 213.0], [59.012901, 490.0], [71.012901, 303.0], [73.028503, 488.0], [75.007896, 335.0], [78.958, 390.0], [79.9561, 335.0], [80.964302, 626.0], [83.012802, 216.0], [85.028603, 557.0], [87.0075, 476.0], [87.044098, 245.0], [96.959198, 247.0], [97.028397, 315.0], [99.007896, 473.0], [99.044502, 319.0], [101.023697, 366.0], [107.0494, 292.0], [109.028297, 268.0], [110.974503, 318.0], [111.007896, 327.0], [111.044098, 230.0], [113.0233, 312.0], [113.059998, 248.0], [115.0392, 226.0], [116.927696, 283.0], [123.044403, 366.0], [129.018402, 271.0], [135.082001, 230.0], [139.039505, 354.0], [149.059799, 287.0], [161.059402, 319.0], [171.988602, 207.0], [179.071304, 219.0], [187.076904, 265.0], [191.070404, 219.0], [201.091904, 309.0], [213.091293, 256.0], [220.046295, 786.0], [220.072098, 290.0], [229.122894, 260.0], [259.135406, 250.0], [303.129486, 226.0], [347.116211, 288.0], [351.103394, 213.0], [423.169708, 261.0], [449.148987, 295.0], [467.156799, 512.0], [511.124115, 972.0], [511.178802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 150.0684 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345793", "EXTRACTSCAN": "24254", "SCANS": "24254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002p-6932000000-eaf9e6da0f034ee4e929"}, "peaks": [[57.0336, 232.0], [59.012798, 693.0], [71.012703, 282.0], [72.991997, 343.0], [73.028503, 574.0], [75.007797, 269.0], [80.964104, 215.0], [83.0494, 244.0], [85.028503, 771.0], [87.0075, 498.0], [87.044098, 251.0], [95.049301, 180.0], [97.028297, 357.0], [97.064796, 188.0], [99.044403, 531.0], [101.023102, 276.0], [107.0495, 175.0], [109.028503, 238.0], [111.044197, 470.0], [113.023598, 225.0], [113.059303, 198.0], [121.064903, 203.0], [123.044403, 487.0], [123.080498, 182.0], [125.023903, 277.0], [125.059799, 508.0], [127.039001, 222.0], [137.060196, 602.0], [139.039307, 218.0], [139.075195, 285.0], [141.054596, 277.0], [149.059494, 284.0], [151.075302, 313.0], [153.055603, 364.0], [163.075897, 287.0], [165.055298, 239.0], [165.0914, 235.0], [167.070999, 245.0], [179.070999, 267.0], [193.086807, 273.0], [219.102402, 210.0], [220.647202, 406.0], [235.134903, 210.0], [237.112793, 247.0], [279.123688, 555.0], [297.0979, 263.0], [297.134613, 999.0], [343.094696, 802.0], [343.1427, 885.0], [343.178589, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 100.0525 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345794", "EXTRACTSCAN": "24255", "SCANS": "24255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-9360000000-55cf9dd8c0a9bfb59b9a"}, "peaks": [[54.295399, 111.0], [57.0336, 264.0], [59.012798, 271.0], [63.555401, 102.0], [64.152603, 107.0], [67.379601, 115.0], [71.012802, 450.0], [71.049202, 260.0], [72.991997, 144.0], [73.028397, 999.0], [75.0075, 117.0], [81.033897, 149.0], [83.048897, 235.0], [85.028801, 247.0], [87.007599, 286.0], [93.033203, 109.0], [95.013, 155.0], [99.044403, 636.0], [101.023499, 251.0], [106.888802, 125.0], [109.065102, 151.0], [111.044197, 379.0], [115.038597, 132.0], [129.018494, 276.0], [155.071594, 253.0], [161.477905, 110.0], [183.102707, 174.0], [219.844193, 225.0], [224.839905, 265.0], [225.698593, 250.0], [226.8797, 165.0], [231.086899, 284.0], [244.846497, 404.0], [244.888596, 682.0], [245.103104, 270.0], [262.856598, 285.0], [262.942291, 180.0], [263.111603, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 234.1262 Da; putative annotation: N/A; putative formula: C14H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345795", "EXTRACTSCAN": "24256", "SCANS": "24256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-9651200000-8d0c7a91788b9c7f2a7f"}, "peaks": [[57.0336, 333.0], [59.012901, 576.0], [71.012802, 340.0], [71.0495, 208.0], [72.992302, 619.0], [73.028503, 632.0], [75.007698, 260.0], [81.033203, 194.0], [83.013, 246.0], [83.0494, 302.0], [85.028702, 347.0], [87.007797, 478.0], [87.044098, 249.0], [95.049103, 225.0], [97.028603, 318.0], [99.044197, 308.0], [101.023598, 218.0], [107.049599, 251.0], [109.065102, 242.0], [111.0438, 351.0], [113.023598, 223.0], [115.039398, 251.0], [121.064796, 210.0], [123.043999, 310.0], [125.023003, 210.0], [125.059402, 202.0], [135.080399, 266.0], [137.059494, 293.0], [139.038895, 220.0], [151.039398, 201.0], [153.054993, 214.0], [177.091095, 238.0], [201.128006, 190.0], [203.107605, 221.0], [215.108002, 215.0], [218.980301, 999.0], [229.123093, 227.0], [233.117599, 219.0], [245.118393, 197.0], [259.132507, 195.0], [261.113098, 232.0], [273.112915, 191.0], [275.129395, 264.0], [277.1073, 204.0], [291.124115, 278.0], [303.129089, 246.0], [303.16449, 201.0], [393.160004, 201.0], [425.134613, 768.0], [425.203796, 659.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 164.1213 Da; putative annotation: N/A; putative formula: C11H16O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345796", "EXTRACTSCAN": "24257", "SCANS": "24257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9414000000-fd8dccbd399eae7c8125"}, "peaks": [[51.185501, 119.0], [53.0658, 114.0], [59.013, 508.0], [59.618599, 138.0], [71.0131, 262.0], [73.029099, 147.0], [77.531601, 125.0], [85.029297, 284.0], [87.173203, 141.0], [87.405403, 135.0], [94.317001, 126.0], [101.0243, 332.0], [104.153603, 121.0], [124.331299, 134.0], [159.054092, 147.0], [161.045898, 203.0], [171.945404, 142.0], [254.628693, 186.0], [269.35199, 162.0], [305.159485, 999.0], [323.070312, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 79.9547 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:1444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345797", "EXTRACTSCAN": "24258", "SCANS": "24258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000e-9353000000-03b32df8f3dfb302d8c0"}, "peaks": [[87.008698, 306.0], [96.959, 999.0], [96.9702, 73.0], [109.030602, 52.0], [119.038002, 54.0], [142.048492, 89.0], [150.057404, 30.0], [168.987793, 65.0], [170.041397, 195.0], [243.863205, 194.0], [290.090698, 690.0], [388.048309, 196.0], [388.069489, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 284.2298 Da; putative annotation: N/A; putative formula: C16H32N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_GE12_01_3051:scan:494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345798", "EXTRACTSCAN": "24259", "SCANS": "24259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-0973230000-f3f9c6950223d6702c57"}, "peaks": [[101.025597, 392.0], [119.035103, 225.0], [143.028702, 157.0], [161.047806, 288.0], [163.062103, 208.0], [179.046997, 199.0], [179.065506, 187.0], [216.506104, 47.0], [255.230804, 999.0], [268.647003, 65.0], [268.855286, 118.0], [268.931, 58.0], [297.250793, 132.0], [323.101196, 151.0], [341.108307, 502.0], [481.980194, 459.0], [579.343018, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 23.0573 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A3:scan:596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345799", "EXTRACTSCAN": "24260", "SCANS": "24260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9401000000-2678b66dc4edda48e8a5"}, "peaks": [[54.498199, 282.0], [54.555, 308.0], [59.013199, 999.0], [61.744202, 290.0], [62.750401, 331.0], [65.713402, 326.0], [69.945503, 372.0], [71.013298, 802.0], [82.284401, 309.0], [87.010399, 416.0], [89.0242, 750.0], [98.286499, 341.0], [100.566597, 360.0], [101.024498, 447.0], [113.024399, 574.0], [129.631699, 355.0], [153.092606, 563.0], [168.042404, 374.0], [199.170197, 361.0], [361.999207, 458.0], [382.134491, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 145.0816 Da; putative annotation: N/A; putative formula: C4H11N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086620:BIDMC-12-Lipid-Velos-NEG_03Feb17_Lola-WCSH7905:scan:4424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345800", "EXTRACTSCAN": "24261", "SCANS": "24261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0290000000-32ab5bfc894a39ef1f71"}, "peaks": [[155.088501, 463.0], [166.086807, 202.0], [242.8853, 138.0], [250.4142, 208.0], [251.590103, 557.0], [266.115387, 999.0], [267.129913, 235.0], [275.261902, 569.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 944.608 Da; putative annotation: N/A; putative formula: C64H76N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1123.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200511_neg_1:scan:3641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345801", "EXTRACTSCAN": "24262", "SCANS": "24262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-3962020000-fd9c6742f5f8c505b128"}, "peaks": [[83.012299, 126.0], [85.028, 132.0], [87.007301, 181.0], [89.022903, 577.0], [101.022903, 631.0], [113.023003, 576.0], [119.033798, 97.0], [125.023003, 449.0], [131.033295, 195.0], [138.493301, 88.0], [143.033707, 173.0], [159.737305, 91.0], [161.044205, 305.0], [166.6819, 96.0], [169.080093, 90.0], [179.054794, 201.0], [203.054901, 180.0], [235.081802, 148.0], [253.0923, 176.0], [255.232498, 569.0], [279.232513, 999.0], [295.447601, 98.0], [311.934204, 93.0], [313.091095, 140.0], [320.330688, 91.0], [379.124786, 118.0], [397.133392, 470.0], [415.146698, 118.0], [425.693298, 95.0], [541.17627, 379.0], [546.393372, 98.0], [559.187927, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 138.9439 Da; putative annotation: N/A; putative formula: CH5NO-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:5519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345802", "EXTRACTSCAN": "24263", "SCANS": "24263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-0c0b420e0627da5f38e7"}, "peaks": [[57.0331, 121.0], [59.012501, 756.0], [61.987, 95.0], [69.033302, 47.0], [71.012398, 490.0], [72.991699, 219.0], [73.028198, 214.0], [75.007401, 260.0], [82.028397, 56.0], [83.012299, 49.0], [85.028099, 999.0], [85.033203, 50.0], [86.031403, 40.0], [87.002197, 44.0], [87.007301, 522.0], [87.0438, 68.0], [89.022903, 228.0], [95.012497, 162.0], [97.028198, 57.0], [99.007401, 285.0], [101.023102, 172.0], [103.002296, 77.0], [113.023102, 817.0], [115.002502, 79.0], [115.038803, 86.0], [117.017998, 115.0], [119.033798, 53.0], [124.015198, 86.0], [125.022797, 82.0], [126.018402, 81.0], [129.018005, 82.0], [133.049301, 74.0], [142.026093, 98.0], [143.033997, 126.0], [147.031204, 53.0], [148.039307, 531.0], [149.043396, 79.0], [151.005493, 41.0], [155.045105, 53.0], [159.028793, 81.0], [167.020096, 51.0], [191.055099, 248.0], [216.989105, 56.0], [232.924805, 81.0], [254.907104, 220.0], [255.906296, 50.0], [274.881195, 49.0], [314.872803, 58.0], [319.066986, 158.0], [324.072906, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 200.0697 Da; putative annotation: N/A; putative formula: C10H8N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A3:scan:1024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345803", "EXTRACTSCAN": "24264", "SCANS": "24264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ks-7896000000-5beacaf27331c61259b9"}, "peaks": [[53.950699, 280.0], [59.013302, 490.0], [89.024101, 402.0], [119.0354, 468.0], [189.093002, 864.0], [228.177902, 381.0], [295.13559, 999.0], [330.519501, 361.0], [352.33139, 346.0], [366.259186, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 61.0243 Da; putative annotation: N/A; putative formula: H3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:4629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345804", "EXTRACTSCAN": "24265", "SCANS": "24265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9600000000-d18e455d373f4ea6b7d4"}, "peaks": [[59.013199, 999.0], [60.016499, 338.0], [71.013298, 51.0], [72.016403, 15.0], [77.196899, 12.0], [82.469398, 12.0], [85.029297, 34.0], [86.032501, 39.0], [87.008499, 165.0], [88.011902, 103.0], [89.0242, 13.0], [91.852501, 12.0], [99.008797, 51.0], [100.012001, 48.0], [101.023804, 14.0], [102.027397, 14.0], [114.028198, 17.0], [117.019501, 30.0], [118.022697, 29.0], [126.027802, 21.0], [142.022507, 17.0], [161.045395, 34.0], [162.049103, 133.0], [179.056, 279.0], [180.059494, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SEROTONIN (delta mass: 107.9946 Da; putative annotation: N/A; putative formula: C4N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060085:scan:2634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345805", "EXTRACTSCAN": "24266", "SCANS": "24266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0910000000-163c28f790c266d16d10"}, "peaks": [[85.154099, 119.0], [95.099899, 50.0], [99.115799, 14.0], [103.073898, 50.0], [113.0131, 999.0], [156.884201, 19.0], [175.086502, 666.0], [196.018097, 12.0], [222.044296, 16.0], [238.145401, 16.0], [239.033798, 53.0], [240.117096, 14.0], [265.027588, 91.0], [266.127014, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 109.0539 Da; putative annotation: N/A; putative formula: C6H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:1051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345806", "EXTRACTSCAN": "24267", "SCANS": "24267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-3900000000-b81c61f4d478183e447a"}, "peaks": [[53.6106, 47.0], [58.5597, 44.0], [58.649399, 52.0], [59.012402, 251.0], [61.133801, 54.0], [69.1586, 49.0], [71.012604, 101.0], [89.0233, 114.0], [92.661797, 113.0], [100.152802, 55.0], [101.023697, 461.0], [126.055, 999.0], [144.064896, 66.0], [151.012405, 58.0], [154.087601, 277.0], [174.955505, 127.0], [188.874695, 62.0], [198.077698, 83.0], [288.110901, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONOLACTONE (delta mass: 18.01 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:2906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345807", "EXTRACTSCAN": "24268", "SCANS": "24268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-d6eff933ba866699cfba"}, "peaks": [[56.9986, 190.0], [59.016602, 48.0], [69.034798, 105.0], [73.030296, 161.0], [78.959297, 280.0], [85.028397, 58.0], [87.0084, 264.0], [96.9702, 279.0], [113.027901, 268.0], [117.027496, 511.0], [131.0354, 468.0], [175.024002, 999.0], [193.034698, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 256.1837 Da; putative annotation: N/A; putative formula: C11H24N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N12_neg_1:scan:2729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345808", "EXTRACTSCAN": "24269", "SCANS": "24269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9510200000-c40719ab36b20a830ac0"}, "peaks": [[57.0336, 465.0], [59.012798, 999.0], [63.961498, 198.0], [71.013, 275.0], [71.0495, 273.0], [72.992203, 381.0], [73.028702, 338.0], [78.9179, 187.0], [79.956596, 344.0], [80.915802, 249.0], [80.964302, 435.0], [83.0494, 236.0], [85.028603, 385.0], [87.007698, 532.0], [87.044296, 290.0], [95.049103, 187.0], [96.959297, 418.0], [97.028801, 264.0], [97.065002, 305.0], [99.044296, 375.0], [99.924896, 239.0], [109.065102, 309.0], [111.044601, 402.0], [111.0811, 185.0], [113.023499, 252.0], [113.059402, 265.0], [115.919601, 240.0], [116.9282, 225.0], [121.0653, 315.0], [123.044403, 245.0], [125.023598, 185.0], [125.059998, 341.0], [137.060104, 285.0], [139.076004, 241.0], [149.096695, 223.0], [163.075806, 191.0], [177.092499, 195.0], [205.124207, 192.0], [219.367493, 586.0], [240.989899, 185.0], [260.996887, 210.0], [273.185486, 204.0], [299.200287, 211.0], [317.213104, 221.0], [387.215302, 237.0], [405.228912, 234.0], [449.01181, 241.0], [449.172913, 341.0], [449.207703, 382.0], [449.2565, 614.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 153.1979 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_NoInjBlk_Neg_MS2_rep3:scan:4113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345809", "EXTRACTSCAN": "24270", "SCANS": "24270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0091000000-fcdae931e9d8c983f942"}, "peaks": [[50.9403, 14.0], [59.013901, 17.0], [73.029404, 27.0], [81.513802, 15.0], [92.927902, 12.0], [99.096397, 12.0], [166.226196, 12.0], [198.354095, 13.0], [202.061203, 20.0], [202.078796, 999.0], [203.082001, 165.0], [210.255295, 11.0], [297.153595, 30.0], [297.243713, 110.0], [337.275208, 58.0], [355.250214, 38.0], [355.285492, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 346.1413 Da; putative annotation: N/A; putative formula: C19H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_G11:scan:1622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345810", "EXTRACTSCAN": "24271", "SCANS": "24271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u3-2900000000-dc8447164e1324d826a7"}, "peaks": [[50.342602, 194.0], [53.459801, 210.0], [55.925499, 187.0], [58.561001, 178.0], [78.457298, 223.0], [113.115997, 232.0], [129.975494, 251.0], [134.037598, 999.0], [135.045502, 256.0], [160.0168, 309.0], [175.039795, 428.0], [179.035202, 620.0], [191.764404, 262.0], [193.050598, 751.0], [204.825806, 271.0], [349.101288, 276.0], [459.36969, 249.0], [612.763916, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 308.2022 Da; putative annotation: N/A; putative formula: C17H29N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.409000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:5218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345811", "EXTRACTSCAN": "24272", "SCANS": "24272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0029000000-197060b6417ad37377a1"}, "peaks": [[55.127998, 29.0], [175.244293, 27.0], [227.146805, 49.0], [271.135986, 147.0], [295.207703, 91.0], [295.25, 26.0], [325.193115, 26.0], [339.19809, 999.0], [357.207611, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 32.019 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_5c:scan:2524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345812", "EXTRACTSCAN": "24273", "SCANS": "24273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001m-0507900000-ef17f7d24ea3ba6a2f43"}, "peaks": [[59.012501, 12.0], [78.957703, 36.0], [79.956001, 48.0], [80.963799, 30.0], [114.054703, 35.0], [130.085999, 20.0], [137.056702, 11.0], [149.056595, 584.0], [150.053604, 11.0], [150.060104, 20.0], [151.072296, 51.0], [152.994598, 21.0], [163.035904, 51.0], [163.072098, 14.0], [165.087997, 72.0], [179.0672, 15.0], [193.063797, 29.0], [211.0746, 19.0], [241.216095, 17.0], [256.060211, 13.0], [311.121887, 20.0], [341.132202, 574.0], [342.135193, 58.0], [350.235291, 29.0], [364.250793, 12.0], [371.142609, 328.0], [372.145203, 44.0], [373.158905, 24.0], [375.158112, 93.0], [376.161804, 14.0], [401.153107, 203.0], [402.154785, 23.0], [431.1633, 999.0], [432.165894, 141.0], [463.173615, 26.0], [463.306793, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 93.943 Da; putative annotation: N/A; putative formula: H-1O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:2187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345813", "EXTRACTSCAN": "24274", "SCANS": "24274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-1a908116beec52cd6916"}, "peaks": [[79.956596, 44.0], [79.957001, 76.0], [79.957298, 100.0], [79.957703, 78.0], [79.958, 46.0], [122.022499, 20.0], [122.023201, 74.0], [122.023804, 172.0], [122.024399, 279.0], [122.025101, 309.0], [122.025703, 212.0], [122.026398, 113.0], [122.027, 34.0], [123.031502, 22.0], [123.032204, 36.0], [123.032799, 41.0], [123.033501, 28.0], [135.044205, 34.0], [135.044998, 52.0], [135.0457, 53.0], [135.046494, 34.0], [137.048599, 17.0], [137.060806, 18.0], [150.0186, 22.0], [150.019394, 33.0], [150.020294, 32.0], [150.021194, 20.0], [150.055206, 23.0], [150.056107, 31.0], [150.0569, 27.0], [163.026993, 23.0], [163.028, 27.0], [163.029007, 19.0], [165.039307, 41.0], [165.040298, 149.0], [165.041306, 451.0], [165.042297, 771.0], [165.043304, 999.0], [165.044296, 776.0], [165.045303, 455.0], [165.046295, 154.0], [165.047302, 43.0], [166.045197, 24.0], [166.046204, 36.0], [166.047195, 35.0], [166.048203, 22.0], [178.0513, 19.0], [180.065796, 21.0], [180.067001, 25.0], [180.0681, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 233.0828 Da; putative annotation: N/A; putative formula: C10H12N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G9_GG9_01_8245:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345814", "EXTRACTSCAN": "24275", "SCANS": "24275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0920000000-80146b0789052b97f465"}, "peaks": [[72.6119, 101.0], [149.061996, 273.0], [161.045898, 284.0], [164.044907, 267.0], [164.079803, 999.0], [165.092697, 500.0], [169.076797, 397.0], [193.009293, 331.0], [207.098297, 596.0], [210.9646, 346.0], [369.151703, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetic acid (IAA) (delta mass: 746.6478 Da; putative annotation: N/A; putative formula: C45H86N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "920.704000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_44:scan:34107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345815", "EXTRACTSCAN": "24276", "SCANS": "24276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000000290-81fc9830b6d884c47ae0"}, "peaks": [[742.611023, 389.0], [742.615295, 514.0], [745.631775, 353.0], [759.618713, 676.0], [874.689026, 395.0], [874.693726, 347.0], [874.703125, 999.0], [874.707825, 556.0], [875.685425, 437.0], [875.694885, 867.0], [875.699585, 580.0], [875.704285, 820.0], [875.713684, 431.0], [876.691895, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 64.0314 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_098:scan:1828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345816", "EXTRACTSCAN": "24277", "SCANS": "24277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-8900000000-0c903555350791c2a576"}, "peaks": [[51.6045, 186.0], [57.034401, 879.0], [59.013401, 999.0], [69.034599, 333.0], [71.013802, 424.0], [71.050003, 240.0], [72.992798, 823.0], [73.029404, 740.0], [79.956902, 207.0], [80.965202, 378.0], [81.034698, 210.0], [83.049202, 454.0], [85.029099, 507.0], [87.0084, 664.0], [87.044502, 315.0], [95.049599, 338.0], [97.029503, 331.0], [97.065598, 512.0], [99.044998, 538.0], [107.0504, 310.0], [109.066002, 540.0], [111.044899, 467.0], [111.080803, 298.0], [113.024597, 240.0], [113.060204, 286.0], [115.040298, 317.0], [119.2649, 189.0], [121.0662, 255.0], [123.045998, 196.0], [123.081398, 601.0], [125.0606, 582.0], [125.096802, 257.0], [127.0411, 171.0], [133.103195, 388.0], [135.082794, 342.0], [137.060806, 377.0], [139.076508, 341.0], [151.076797, 533.0], [151.113297, 542.0], [153.058701, 190.0], [153.092194, 216.0], [165.0923, 255.0], [177.093002, 643.0], [195.102402, 720.0], [213.114105, 297.0], [270.927094, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 486.1539 Da; putative annotation: N/A; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_30:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345817", "EXTRACTSCAN": "24278", "SCANS": "24278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-9000026643-9e7dd040a1b79fa6af22"}, "peaks": [[383.111694, 500.0], [485.145691, 474.0], [545.172302, 704.0], [546.170593, 640.0], [546.397095, 260.0], [547.091797, 329.0], [647.185425, 418.0], [647.189392, 444.0], [647.193481, 999.0], [647.19751, 542.0], [647.201599, 465.0], [647.205627, 316.0], [647.217712, 179.0], [648.402588, 431.0], [648.904297, 278.0], [707.228821, 243.0], [767.231018, 747.0], [767.235474, 538.0], [767.239929, 359.0], [767.239929, 359.0], [767.239929, 512.0], [767.244324, 854.0], [768.247986, 666.0], [827.26178, 598.0], [827.266418, 205.0], [828.070801, 243.0], [828.258301, 512.0], [828.683594, 269.0], [867.599121, 278.0], [869.27533, 679.0], [869.280029, 329.0], [911.278809, 487.0], [912.276611, 290.0], [929.304688, 786.0], [989.32312, 423.0], [1031.322144, 401.0], [1031.332275, 359.0], [1032.970703, 299.0], [1073.313843, 564.0], [1073.319092, 427.0], [1073.329468, 448.0], [1073.334717, 448.0], [1073.339844, 231.0], [1073.350342, 346.0], [1073.376343, 406.0], [1074.339478, 359.0], [1074.339478, 717.0], [1074.344727, 500.0], [1076.256836, 384.0], [1151.384888, 534.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 63.9716 Da; putative annotation: N/A; putative formula: HO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D119_NEG:scan:1551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345818", "EXTRACTSCAN": "24279", "SCANS": "24279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-5920000000-cb75f4107cb80f77251e"}, "peaks": [[55.639801, 223.0], [67.699402, 218.0], [71.0131, 605.0], [73.490799, 207.0], [89.023499, 999.0], [99.126099, 217.0], [101.023399, 420.0], [113.0233, 395.0], [122.893097, 894.0], [133.049698, 299.0], [149.698105, 214.0], [153.127396, 612.0], [173.473801, 407.0], [186.896301, 345.0], [199.026505, 254.0], [215.031601, 452.0], [215.127396, 446.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 30.0631 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345819", "EXTRACTSCAN": "24280", "SCANS": "24280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-9e046874a49303d566c0"}, "peaks": [[57.034901, 77.0], [59.014198, 114.0], [71.013901, 36.0], [75.009102, 106.0], [81.034698, 13.0], [83.050499, 17.0], [85.0298, 22.0], [87.009102, 325.0], [89.024696, 85.0], [93.071297, 16.0], [95.050797, 50.0], [99.009102, 51.0], [101.024803, 12.0], [104.929298, 15.0], [105.019897, 520.0], [111.009399, 26.0], [123.045998, 19.0], [129.020004, 228.0], [130.992798, 31.0], [131.035706, 12.0], [137.061493, 219.0], [147.015793, 12.0], [147.030502, 221.0], [151.077194, 18.0], [153.093201, 36.0], [165.041397, 24.0], [166.967407, 14.0], [176.896194, 12.0], [177.041397, 177.0], [194.906494, 14.0], [195.052002, 414.0], [195.1035, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 281.235 Da; putative annotation: N/A; putative formula: C17H31NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:2427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345820", "EXTRACTSCAN": "24281", "SCANS": "24281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9271600000-b697803cd1601c49f93a"}, "peaks": [[53.1418, 38.0], [53.827801, 34.0], [59.013, 494.0], [62.098801, 37.0], [69.531303, 40.0], [69.697998, 38.0], [70.169899, 40.0], [71.0131, 286.0], [74.249397, 35.0], [75.212898, 44.0], [79.832901, 41.0], [84.551102, 49.0], [85.028702, 227.0], [85.234703, 38.0], [89.024002, 195.0], [101.024498, 100.0], [140.071396, 102.0], [194.103195, 293.0], [255.233002, 827.0], [268.264587, 581.0], [310.27359, 59.0], [354.300415, 149.0], [414.321198, 46.0], [432.332611, 999.0], [445.823395, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 98.0729 Da; putative annotation: 4-METHYLVALERIC ACID; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345821", "EXTRACTSCAN": "24282", "SCANS": "24282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-2900000000-e82bec46a116e9e3d1b6"}, "peaks": [[59.012798, 266.0], [65.468102, 17.0], [71.012703, 214.0], [71.978203, 15.0], [73.028297, 23.0], [75.007698, 89.0], [78.889999, 17.0], [78.958, 22.0], [83.012802, 14.0], [85.028198, 65.0], [87.007599, 29.0], [89.0233, 75.0], [95.012604, 16.0], [99.0075, 46.0], [99.044098, 84.0], [99.1623, 14.0], [101.0233, 88.0], [101.059601, 58.0], [103.002602, 101.0], [108.832001, 14.0], [113.023201, 128.0], [115.002998, 16.0], [115.075401, 999.0], [119.761803, 14.0], [127.0755, 17.0], [129.018295, 68.0], [129.091095, 743.0], [130.065002, 43.0], [139.075394, 77.0], [146.059296, 22.0], [147.028595, 15.0], [156.965698, 15.0], [157.085999, 165.0], [159.028503, 22.0], [160.499695, 16.0], [169.086197, 57.0], [169.106705, 15.0], [174.055099, 84.0], [175.024002, 29.0], [177.039703, 55.0], [180.668793, 15.0], [182.902298, 16.0], [186.197403, 14.0], [187.096603, 46.0], [187.714203, 18.0], [190.0504, 83.0], [218.776901, 18.0], [276.987915, 58.0], [277.093201, 154.0], [277.129395, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 946.4341 Da; putative annotation: N/A; putative formula: C56H68O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1107.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_GG2_01_3232:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345822", "EXTRACTSCAN": "24283", "SCANS": "24283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9610002001-5611d05a7247ee3c84cf"}, "peaks": [[71.018402, 82.0], [85.034599, 76.0], [89.023697, 64.0], [94.8983, 32.0], [99.010498, 142.0], [99.043098, 51.0], [101.023903, 130.0], [111.005402, 63.0], [113.021004, 209.0], [127.053001, 55.0], [129.018402, 72.0], [143.038406, 169.0], [144.043701, 42.0], [151.080994, 58.0], [154.0616, 37.0], [161.046204, 460.0], [175.061493, 38.0], [179.063599, 51.0], [180.980606, 45.0], [181.049194, 44.0], [221.066895, 52.0], [235.027496, 50.0], [245.0634, 96.0], [293.08609, 47.0], [305.118286, 43.0], [324.108795, 56.0], [331.229309, 51.0], [392.141205, 58.0], [463.141205, 46.0], [497.138885, 50.0], [603.925903, 35.0], [605.330688, 439.0], [606.376282, 48.0], [619.335083, 60.0], [732.379883, 52.0], [749.371094, 40.0], [766.619202, 48.0], [767.372681, 69.0], [899.419312, 160.0], [900.420715, 115.0], [929.441895, 192.0], [930.441589, 52.0], [1059.452881, 42.0], [1060.494873, 34.0], [1061.484619, 999.0], [1062.091187, 41.0], [1062.503296, 292.0], [1062.585327, 52.0], [1063.507568, 43.0], [1064.689819, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 176.0839 Da; putative annotation: N/A; putative formula: C11H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345823", "EXTRACTSCAN": "24284", "SCANS": "24284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4r-8910200000-c533708410d669c3a6ac"}, "peaks": [[57.0336, 338.0], [59.012901, 690.0], [69.033798, 197.0], [71.013, 421.0], [72.992104, 714.0], [73.028503, 749.0], [75.007797, 634.0], [83.049004, 179.0], [85.028297, 501.0], [87.008003, 730.0], [87.043999, 229.0], [95.049103, 214.0], [97.028297, 444.0], [99.008102, 187.0], [99.044098, 479.0], [101.023499, 328.0], [109.028198, 177.0], [111.044296, 358.0], [113.0233, 321.0], [113.059898, 191.0], [115.039001, 282.0], [121.064903, 260.0], [123.043999, 195.0], [125.023697, 209.0], [125.0597, 344.0], [127.039299, 234.0], [137.060196, 335.0], [139.038895, 322.0], [139.076096, 218.0], [141.054306, 187.0], [149.060196, 292.0], [151.0755, 371.0], [153.054901, 182.0], [161.060501, 180.0], [163.075195, 197.0], [165.091904, 236.0], [167.070404, 226.0], [169.049194, 196.0], [177.091293, 310.0], [181.048599, 194.0], [189.091202, 229.0], [193.086197, 206.0], [197.080902, 168.0], [209.081299, 186.0], [219.376205, 943.0], [365.120087, 201.0], [365.166107, 273.0], [383.131592, 203.0], [401.135193, 999.0], [401.184296, 580.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 226.1207 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H2:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345824", "EXTRACTSCAN": "24285", "SCANS": "24285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8900000000-dcaa9dfefe7bae5ce89b"}, "peaks": [[54.110199, 76.0], [59.013199, 999.0], [63.531898, 86.0], [70.901802, 81.0], [71.013397, 759.0], [82.581902, 108.0], [83.049896, 437.0], [85.029297, 249.0], [87.045197, 98.0], [89.024002, 996.0], [99.045403, 115.0], [101.024498, 519.0], [101.060799, 181.0], [109.029701, 97.0], [113.024597, 283.0], [119.035103, 457.0], [125.097099, 412.0], [131.036194, 122.0], [137.097595, 186.0], [145.050797, 397.0], [149.023804, 168.0], [161.045395, 150.0], [171.103104, 228.0], [173.083694, 111.0], [179.035095, 305.0], [179.056702, 170.0], [187.0979, 650.0], [209.082703, 296.0], [261.134399, 158.0], [326.093109, 105.0], [389.182709, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 108.0601 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_18:scan:4197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345825", "EXTRACTSCAN": "24286", "SCANS": "24286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2900000000-68dc98abfa09f50a1b4c"}, "peaks": [[59.012299, 34.0], [71.012299, 47.0], [73.013802, 54.0], [75.029404, 74.0], [85.027901, 31.0], [89.022797, 37.0], [95.012299, 25.0], [101.022903, 33.0], [107.052498, 999.0], [113.022797, 164.0], [143.033493, 11.0], [161.043793, 66.0], [179.055298, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 175.0747 Da; putative annotation: N/A; putative formula: C9H9N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345826", "EXTRACTSCAN": "24287", "SCANS": "24287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-6911000000-aa8a216c191db1978175"}, "peaks": [[51.811401, 109.0], [59.012798, 390.0], [60.731499, 108.0], [61.987301, 840.0], [62.514801, 114.0], [71.012802, 187.0], [88.039398, 114.0], [89.023697, 222.0], [114.055397, 189.0], [116.928101, 125.0], [128.034302, 999.0], [129.038605, 135.0], [134.229507, 116.0], [146.044693, 216.0], [163.060501, 424.0], [164.064102, 365.0], [181.060593, 512.0], [224.067596, 149.0], [227.1035, 397.0], [298.855591, 112.0], [312.158203, 126.0], [323.413513, 113.0], [356.146606, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 1029.3544 Da; putative annotation: N/A; putative formula: C77H47N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1370.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_GA5_01_8202:scan:259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345827", "EXTRACTSCAN": "24288", "SCANS": "24288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0622900000-2a98fee1220e9ee8acb8"}, "peaks": [[85.027702, 44.0], [89.0327, 66.0], [113.027901, 82.0], [119.033798, 68.0], [122.0326, 21.0], [125.022499, 112.0], [131.036499, 35.0], [137.022095, 35.0], [149.056, 122.0], [161.045898, 185.0], [162.054199, 44.0], [167.053696, 25.0], [175.041595, 35.0], [178.030396, 38.0], [179.055496, 157.0], [180.054901, 34.0], [185.047501, 52.0], [189.054901, 22.0], [193.050903, 247.0], [194.057297, 25.0], [195.521805, 24.0], [203.057602, 65.0], [215.037796, 33.0], [218.783493, 26.0], [221.065201, 206.0], [232.068695, 28.0], [258.293304, 24.0], [263.074799, 81.0], [263.492493, 30.0], [283.031097, 40.0], [294.10321, 62.0], [323.103699, 320.0], [324.105103, 67.0], [329.047485, 31.0], [357.018188, 35.0], [395.998413, 26.0], [423.2547, 27.0], [456.1521, 454.0], [457.165405, 44.0], [458.149811, 66.0], [487.14801, 999.0], [487.271393, 22.0], [488.14679, 166.0], [491.364197, 22.0], [509.131104, 32.0], [517.158813, 21.0], [576.985779, 33.0], [578.931091, 23.0], [860.214294, 26.0], [899.277893, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1098.561 Da; putative annotation: N/A; putative formula: C53H74N14O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1277.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E10_RE10_01_8496:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345828", "EXTRACTSCAN": "24289", "SCANS": "24289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-3970001000-643f8816f98b89cc432c"}, "peaks": [[71.018303, 242.0], [85.030899, 151.0], [89.026604, 627.0], [99.044197, 429.0], [101.0242, 537.0], [113.026199, 527.0], [114.0243, 241.0], [119.037102, 231.0], [121.028702, 98.0], [123.031303, 168.0], [135.047104, 157.0], [149.052704, 219.0], [153.018997, 116.0], [155.032394, 111.0], [161.044998, 324.0], [179.057297, 804.0], [182.064407, 100.0], [201.095703, 133.0], [204.997604, 180.0], [207.064697, 127.0], [210.998596, 116.0], [217.005295, 89.0], [227.052994, 96.0], [231.003998, 105.0], [244.976501, 115.0], [251.012604, 88.0], [271.039215, 136.0], [289.057312, 108.0], [301.0495, 207.0], [355.038513, 126.0], [455.00061, 113.0], [536.334473, 104.0], [547.349121, 116.0], [611.29187, 144.0], [612.287781, 186.0], [613.17572, 103.0], [633.275513, 121.0], [664.394775, 89.0], [671.925476, 97.0], [725.434998, 195.0], [733.422119, 105.0], [815.463928, 165.0], [865.513916, 97.0], [1037.514893, 156.0], [1231.587158, 999.0], [1231.672241, 122.0], [1232.581055, 459.0], [1233.586914, 90.0], [1236.621704, 99.0], [1275.613525, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 220.0373 Da; putative annotation: N/A; putative formula: C11H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_28a_NEG:scan:389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345829", "EXTRACTSCAN": "24290", "SCANS": "24290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9111100000-be1a270decaa07318a01"}, "peaks": [[51.390099, 244.0], [57.033699, 259.0], [59.012901, 696.0], [71.013, 414.0], [71.049301, 249.0], [72.992104, 619.0], [73.028702, 601.0], [74.427002, 230.0], [75.008003, 302.0], [75.894402, 232.0], [80.964302, 365.0], [93.033798, 349.0], [96.959503, 438.0], [96.968697, 240.0], [97.028397, 335.0], [113.489899, 249.0], [125.024101, 300.0], [177.128098, 389.0], [195.041199, 232.0], [203.106796, 468.0], [225.082504, 419.0], [225.103699, 329.0], [309.098389, 314.0], [309.135498, 349.0], [327.116608, 270.0], [415.119202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 60.0215 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:5194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345830", "EXTRACTSCAN": "24291", "SCANS": "24291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-16wi-1950000000-58b7700d6df69cb0e4f9"}, "peaks": [[59.0107, 999.0], [78.955399, 999.0], [101.018799, 999.0], [128.037506, 999.0], [131.028503, 999.0], [138.985001, 999.0], [154.006699, 999.0], [156.980606, 999.0], [164.011002, 999.0], [166.999603, 999.0], [180.998596, 999.0], [182.993103, 999.0], [210.992798, 999.0], [215.085098, 999.0], [241.015503, 999.0], [245.020294, 999.0], [276.187714, 999.0], [283.026093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of adrenaline - 40.0 eV (delta mass: 61.9546 Da; putative annotation: N/A; putative formula: H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_55NEG:scan:4857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345831", "EXTRACTSCAN": "24292", "SCANS": "24292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-1920000000-97e750ca97b09a6eb0b7"}, "peaks": [[50.571701, 14.0], [57.292301, 17.0], [64.150597, 15.0], [79.957497, 160.0], [86.036003, 13.0], [91.8311, 14.0], [96.680603, 16.0], [105.155899, 18.0], [109.427101, 15.0], [116.235603, 16.0], [144.852493, 16.0], [148.053406, 102.0], [149.0504, 27.0], [149.056793, 429.0], [160.4496, 20.0], [160.500793, 15.0], [163.076996, 84.0], [164.080307, 999.0], [190.529999, 23.0], [232.663895, 17.0], [244.037704, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 300.1002 Da; putative annotation: N/A; putative formula: C9H22N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345832", "EXTRACTSCAN": "24293", "SCANS": "24293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8930010000-a6904480149686725af9"}, "peaks": [[57.033501, 281.0], [59.012798, 716.0], [71.012703, 304.0], [72.992104, 870.0], [73.028503, 999.0], [75.007599, 460.0], [81.033501, 283.0], [83.012604, 259.0], [85.028397, 442.0], [87.007698, 593.0], [95.049103, 224.0], [97.028397, 484.0], [99.007599, 313.0], [99.044098, 338.0], [101.0233, 410.0], [107.0495, 213.0], [109.028297, 361.0], [109.064697, 215.0], [111.007797, 292.0], [111.044296, 363.0], [113.023598, 327.0], [115.038902, 237.0], [115.919601, 324.0], [116.927696, 549.0], [121.064903, 317.0], [123.043999, 478.0], [125.0233, 224.0], [125.059799, 246.0], [127.039299, 213.0], [135.044205, 230.0], [135.080505, 225.0], [137.059906, 397.0], [139.039398, 288.0], [151.075699, 209.0], [153.054901, 250.0], [160.841095, 295.0], [161.059799, 261.0], [165.054398, 211.0], [181.050598, 217.0], [201.091095, 232.0], [207.065903, 211.0], [219.561096, 372.0], [219.588593, 410.0], [227.108307, 207.0], [243.102203, 235.0], [255.102005, 216.0], [271.098206, 219.0], [285.112488, 236.0], [299.092407, 210.0], [511.178314, 972.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10-Hydroxymorphine (delta mass: 237.1586 Da; putative annotation: N/A; putative formula: C11H19N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_29:scan:44915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345833", "EXTRACTSCAN": "24294", "SCANS": "24294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000910000-3787ebdc0db9851c3ea4"}, "peaks": [[253.222305, 683.0], [300.114288, 561.0], [412.320404, 649.0], [456.354797, 339.0], [490.94751, 155.0], [491.183411, 144.0], [491.229095, 999.0], [491.243195, 150.0], [491.253815, 61.0], [491.274902, 388.0], [491.274902, 505.0], [491.274902, 683.0], [491.278412, 755.0], [491.472107, 283.0], [491.595398, 56.0], [492.014709, 78.0], [492.261414, 122.0], [492.282593, 233.0], [492.286102, 444.0], [492.331909, 322.0], [493.157196, 56.0], [494.036102, 244.0], [519.264099, 594.0], [519.271423, 683.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 250.0844 Da; putative annotation: N/A; putative formula: C13H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345834", "EXTRACTSCAN": "24295", "SCANS": "24295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7920000000-fed1b32b97c971581ca6"}, "peaks": [[57.033501, 167.0], [59.012798, 263.0], [71.012802, 347.0], [72.992203, 999.0], [73.028397, 439.0], [75.007599, 438.0], [83.049004, 258.0], [85.028297, 451.0], [87.007599, 633.0], [87.044197, 230.0], [97.028099, 402.0], [99.007401, 314.0], [99.043701, 249.0], [101.023399, 268.0], [109.028, 184.0], [109.064499, 181.0], [111.0438, 263.0], [113.022903, 344.0], [117.018303, 209.0], [121.064903, 192.0], [123.044502, 260.0], [125.024101, 306.0], [125.059601, 371.0], [135.043396, 222.0], [137.060104, 236.0], [139.0392, 250.0], [141.055099, 195.0], [151.075394, 286.0], [153.054596, 159.0], [159.080597, 208.0], [160.841797, 184.0], [163.075104, 258.0], [165.054306, 164.0], [165.090897, 205.0], [175.076096, 199.0], [177.055405, 161.0], [177.091202, 254.0], [189.091705, 278.0], [191.070801, 220.0], [195.065506, 192.0], [199.111298, 176.0], [205.086304, 300.0], [219.832703, 651.0], [219.858704, 252.0], [247.097702, 162.0], [249.076096, 168.0], [251.092102, 169.0], [267.087585, 225.0], [393.124207, 205.0], [411.133698, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 252.1002 Da; putative annotation: N/A; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345835", "EXTRACTSCAN": "24296", "SCANS": "24296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9720100000-ad3646bb0383c4fb0fcf"}, "peaks": [[57.033501, 319.0], [59.012699, 786.0], [71.012802, 479.0], [72.992203, 808.0], [73.028503, 928.0], [75.007698, 548.0], [80.915901, 266.0], [81.033203, 238.0], [83.012604, 284.0], [83.049103, 269.0], [85.028503, 601.0], [87.007599, 724.0], [87.0439, 347.0], [89.023598, 235.0], [97.028603, 348.0], [99.007599, 355.0], [99.044296, 526.0], [101.023399, 357.0], [109.028099, 322.0], [111.008301, 254.0], [111.044197, 441.0], [113.023598, 338.0], [113.0597, 214.0], [123.044197, 365.0], [125.023499, 349.0], [125.0597, 362.0], [127.038803, 232.0], [137.059998, 324.0], [139.039505, 371.0], [139.075806, 222.0], [147.080795, 213.0], [149.060898, 361.0], [151.075897, 469.0], [153.054306, 281.0], [163.075699, 260.0], [165.055695, 355.0], [179.069305, 241.0], [189.090103, 234.0], [191.070297, 332.0], [191.1064, 213.0], [207.065796, 229.0], [217.122696, 247.0], [219.602005, 881.0], [219.627899, 303.0], [251.091797, 208.0], [261.113312, 232.0], [273.113007, 284.0], [303.155792, 330.0], [407.133392, 278.0], [443.1474, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_034:scan:1395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345836", "EXTRACTSCAN": "24297", "SCANS": "24297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-6900000000-22c4c9e15e22a9ce668d"}, "peaks": [[57.033298, 390.0], [59.0131, 410.0], [64.728897, 304.0], [71.013, 478.0], [72.992302, 287.0], [81.079498, 291.0], [97.028297, 389.0], [99.0438, 351.0], [107.048798, 421.0], [109.064499, 351.0], [111.043098, 406.0], [111.654701, 257.0], [123.043198, 428.0], [123.080299, 373.0], [135.080093, 999.0], [137.059296, 423.0], [179.069901, 636.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTITOL (delta mass: 214.1201 Da; putative annotation: N/A; putative formula: C11H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_43_st2a_Amb_3h_5ul_ddms2:scan:3249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345837", "EXTRACTSCAN": "24298", "SCANS": "24298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l71-9831000000-02c8afaf806610f18ec5"}, "peaks": [[52.208302, 269.0], [59.0126, 939.0], [60.436001, 281.0], [62.181198, 241.0], [65.586998, 305.0], [68.368896, 250.0], [68.632797, 237.0], [71.012604, 343.0], [85.742599, 277.0], [89.023201, 604.0], [89.07, 332.0], [89.268303, 304.0], [99.6464, 287.0], [101.023201, 360.0], [103.386299, 313.0], [103.701103, 270.0], [113.023201, 302.0], [113.161102, 251.0], [119.033699, 316.0], [146.960098, 999.0], [173.591095, 265.0], [174.954895, 790.0], [182.382904, 278.0], [192.619293, 267.0], [212.591095, 273.0], [213.103607, 271.0], [217.446106, 398.0], [217.690399, 261.0], [241.207001, 271.0], [241.370407, 287.0], [268.572601, 262.0], [331.979095, 276.0], [347.575989, 252.0], [375.454895, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 370.3007 Da; putative annotation: N/A; putative formula: C22H43O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2go_neg:scan:7273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345838", "EXTRACTSCAN": "24299", "SCANS": "24299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9404000000-b62bbf1c6a9635cffb7b"}, "peaks": [[51.869999, 68.0], [58.334599, 71.0], [59.012402, 83.0], [61.021801, 72.0], [65.490601, 68.0], [68.609497, 73.0], [68.883698, 80.0], [71.012299, 191.0], [73.027901, 999.0], [76.783997, 77.0], [87.007103, 420.0], [89.022797, 239.0], [92.219398, 222.0], [101.022903, 283.0], [113.023003, 251.0], [119.033203, 98.0], [143.032898, 320.0], [161.043396, 100.0], [171.551804, 80.0], [175.359894, 113.0], [179.054092, 125.0], [195.604004, 101.0], [238.215698, 81.0], [311.556396, 79.0], [323.093811, 691.0], [341.302612, 366.0], [376.327911, 94.0], [507.486603, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 260.151 Da; putative annotation: N/A; putative formula: C15H20N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:2261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345839", "EXTRACTSCAN": "24300", "SCANS": "24300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-0179600000-fbd0f33ab7a6673c93ab"}, "peaks": [[71.014099, 24.0], [79.957199, 32.0], [79.963203, 38.0], [114.056297, 30.0], [130.086807, 185.0], [133.031296, 16.0], [133.052399, 16.0], [147.043701, 26.0], [164.070694, 18.0], [222.044601, 190.0], [233.166, 43.0], [243.098999, 110.0], [262.143188, 137.0], [277.153992, 684.0], [277.181091, 94.0], [319.162689, 101.0], [349.177887, 999.0], [357.173309, 107.0], [361.173401, 107.0], [379.194214, 179.0], [403.18689, 28.0], [403.241913, 114.0], [439.133392, 89.0], [439.17511, 163.0], [439.197906, 30.0], [439.219299, 59.0], [439.236908, 89.0], [439.265015, 267.0], [439.282715, 118.0], [439.297913, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 144.0944 Da; putative annotation: N/A; putative formula: C11H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345840", "EXTRACTSCAN": "24301", "SCANS": "24301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9830000000-e0ed817a7850e9d6405c"}, "peaks": [[57.033298, 924.0], [57.0392, 243.0], [59.012699, 999.0], [71.049103, 273.0], [72.9925, 411.0], [73.028297, 416.0], [83.049202, 332.0], [85.028999, 272.0], [87.007896, 320.0], [87.043701, 282.0], [95.0495, 415.0], [95.2799, 202.0], [96.957703, 219.0], [97.028099, 346.0], [99.043701, 284.0], [101.023399, 281.0], [109.064598, 345.0], [111.043999, 328.0], [113.022102, 283.0], [115.038803, 304.0], [121.065498, 350.0], [123.080399, 250.0], [125.058502, 476.0], [127.038399, 239.0], [137.059799, 357.0], [137.095398, 246.0], [139.0755, 301.0], [149.095398, 275.0], [150.495895, 208.0], [150.824905, 211.0], [161.095306, 330.0], [163.0737, 255.0], [189.126907, 665.0], [205.119797, 347.0], [207.139496, 312.0], [215.104401, 330.0], [219.101196, 274.0], [233.112503, 443.0], [265.660797, 218.0], [295.118591, 319.0], [327.156586, 229.0], [339.106689, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 155.0604 Da; putative annotation: N/A; putative formula: C8H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345841", "EXTRACTSCAN": "24302", "SCANS": "24302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-8912000000-4ddbd4027e391bda0085"}, "peaks": [[57.033501, 188.0], [59.012798, 763.0], [71.012901, 747.0], [72.991997, 416.0], [73.028397, 252.0], [75.007698, 356.0], [78.958099, 186.0], [80.964203, 256.0], [83.012901, 214.0], [85.028503, 855.0], [87.007896, 544.0], [89.023399, 152.0], [96.044502, 177.0], [96.959198, 427.0], [97.028503, 217.0], [99.007797, 350.0], [100.039398, 697.0], [101.023399, 350.0], [103.002602, 361.0], [103.919197, 163.0], [109.028503, 232.0], [110.023804, 149.0], [111.007797, 167.0], [112.039497, 275.0], [113.023499, 999.0], [119.034203, 146.0], [123.044403, 173.0], [124.039597, 238.0], [125.023399, 268.0], [127.0392, 346.0], [129.018494, 170.0], [136.039505, 192.0], [138.055206, 243.0], [140.0345, 157.0], [143.034393, 185.0], [146.960205, 173.0], [154.050003, 214.0], [174.955399, 296.0], [189.091797, 171.0], [190.123505, 186.0], [211.678802, 166.0], [216.102997, 164.0], [233.129303, 237.0], [234.113297, 225.0], [259.109314, 191.0], [321.110901, 583.0], [365.098297, 661.0], [365.127014, 213.0], [366.080811, 464.0], [366.139099, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 78.0463 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample6_1295_SN_500MLNEG:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345842", "EXTRACTSCAN": "24303", "SCANS": "24303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4980000000-ded2c745fb201a464fe3"}, "peaks": [[57.033401, 234.0], [59.012699, 254.0], [61.012901, 147.0], [72.991997, 314.0], [73.028198, 170.0], [81.334198, 153.0], [87.007896, 191.0], [95.049004, 276.0], [109.064903, 293.0], [121.064903, 300.0], [123.044197, 288.0], [131.0336, 237.0], [137.059097, 287.0], [137.095993, 467.0], [152.507904, 173.0], [163.039993, 155.0], [163.074905, 667.0], [181.0858, 510.0], [207.065506, 423.0], [220.956406, 129.0], [224.903397, 167.0], [225.076202, 535.0], [225.112503, 167.0], [251.055496, 205.0], [269.066711, 999.0], [269.103088, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 150.0525 Da; putative annotation: N/A; putative formula: C5H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P2:scan:3274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345843", "EXTRACTSCAN": "24304", "SCANS": "24304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxs-0490000000-b07ec1b9829bb773b1fc"}, "peaks": [[101.022003, 834.0], [102.030701, 647.0], [113.025703, 733.0], [113.201401, 338.0], [119.032997, 683.0], [161.046005, 640.0], [191.065308, 999.0], [207.023895, 740.0], [221.065903, 417.0], [250.152496, 216.0], [251.030396, 72.0], [251.045502, 482.0], [251.050507, 726.0], [251.052994, 467.0], [251.985504, 165.0], [253.152206, 259.0], [253.223007, 352.0], [267.040588, 453.0], [267.043213, 438.0], [267.048401, 755.0], [267.053589, 359.0], [267.063995, 575.0], [268.049103, 525.0], [295.042511, 712.0], [295.045197, 668.0], [295.047913, 381.0], [295.07251, 338.0], [296.099701, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 270.1631 Da; putative annotation: N/A; putative formula: C11H22N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T6_neg_2:scan:1540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345844", "EXTRACTSCAN": "24305", "SCANS": "24305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-8910200000-587c225557b17b109081"}, "peaks": [[57.033699, 483.0], [59.012798, 999.0], [68.994698, 243.0], [71.012802, 277.0], [72.992203, 626.0], [73.028503, 469.0], [75.007698, 314.0], [79.956497, 261.0], [80.915802, 363.0], [80.964104, 419.0], [83.0495, 267.0], [85.028503, 686.0], [87.007896, 806.0], [87.044197, 358.0], [95.049103, 318.0], [97.028702, 326.0], [97.065102, 377.0], [99.0439, 239.0], [107.049599, 305.0], [109.064796, 469.0], [111.044098, 386.0], [112.984398, 298.0], [113.023201, 256.0], [113.059799, 315.0], [116.9282, 252.0], [121.065201, 385.0], [123.044296, 573.0], [125.060303, 419.0], [126.904503, 502.0], [127.039398, 244.0], [137.060303, 471.0], [149.059998, 339.0], [151.039597, 390.0], [151.075607, 350.0], [153.055496, 393.0], [161.097107, 244.0], [165.055099, 238.0], [165.090897, 250.0], [167.070801, 302.0], [177.091293, 251.0], [181.050903, 273.0], [189.091797, 323.0], [205.087402, 248.0], [221.082901, 318.0], [221.118103, 268.0], [225.101303, 284.0], [269.15451, 251.0], [445.186615, 545.0], [463.155609, 548.0], [463.204193, 842.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 275.1523 Da; putative annotation: N/A; putative formula: C16H21NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345845", "EXTRACTSCAN": "24306", "SCANS": "24306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9370100000-026fc597739a57d21e69"}, "peaks": [[59.0126, 170.0], [70.895897, 88.0], [71.012703, 139.0], [72.992104, 86.0], [75.007401, 153.0], [85.028, 378.0], [86.878601, 87.0], [99.0075, 158.0], [113.023003, 296.0], [116.251602, 91.0], [135.044205, 115.0], [292.155701, 999.0], [364.844208, 97.0], [468.18869, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 858.242 Da; putative annotation: N/A; putative formula: C42H42N4O14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1037.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200509_neg_1:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345846", "EXTRACTSCAN": "24307", "SCANS": "24307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-2922000000-c83f06d13f5c58a45655"}, "peaks": [[81.032997, 54.0], [82.559799, 35.0], [83.012398, 40.0], [87.007301, 38.0], [89.022697, 289.0], [89.027, 27.0], [92.926498, 77.0], [94.923599, 55.0], [97.027802, 231.0], [99.8601, 27.0], [101.022797, 566.0], [102.308197, 26.0], [104.295097, 29.0], [113.022598, 167.0], [115.038803, 51.0], [119.0336, 144.0], [125.023003, 64.0], [143.033493, 353.0], [161.044296, 999.0], [167.394608, 30.0], [179.055206, 448.0], [203.054993, 170.0], [221.065994, 481.0], [245.065094, 41.0], [263.076996, 88.0], [281.087311, 81.0], [307.345612, 36.0], [323.098297, 60.0], [341.109589, 173.0], [383.120087, 465.0], [407.118805, 69.0], [425.132111, 62.0], [485.150513, 41.0], [545.166687, 46.0], [605.54248, 34.0], [964.133423, 35.0], [1006.468323, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 162.4065 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.468000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:2412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345847", "EXTRACTSCAN": "24308", "SCANS": "24308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-a6be6559a481077588c9"}, "peaks": [[84.802498, 11.0], [134.061295, 279.0], [135.064697, 175.0], [177.9263, 25.0], [178.044403, 12.0], [178.0513, 999.0], [178.172501, 18.0], [178.928802, 21.0], [179.054703, 903.0], [179.177399, 11.0], [179.184402, 11.0], [180.057404, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 499.1903 Da; putative annotation: N/A; putative formula: C25H25N9OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345848", "EXTRACTSCAN": "24309", "SCANS": "24309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-7923000000-038967d58b26bbebd27d"}, "peaks": [[71.011803, 120.0], [71.012398, 166.0], [71.013, 136.0], [73.027397, 121.0], [73.028, 181.0], [73.028503, 168.0], [87.004997, 123.0], [87.005798, 396.0], [87.0065, 718.0], [87.007301, 999.0], [87.008102, 844.0], [87.008797, 507.0], [87.009598, 195.0], [97.027199, 134.0], [97.028099, 178.0], [97.028999, 142.0], [101.021103, 292.0], [101.022003, 523.0], [101.023003, 716.0], [101.023903, 593.0], [101.024902, 355.0], [101.025902, 133.0], [143.033096, 138.0], [143.034698, 141.0], [161.039993, 276.0], [161.041901, 544.0], [161.0439, 815.0], [161.045807, 764.0], [161.047806, 478.0], [161.049698, 213.0], [214.071503, 112.0], [221.065796, 134.0], [232.079895, 166.0], [232.083298, 182.0], [232.086594, 123.0], [258.092407, 128.0], [258.096405, 199.0], [258.100311, 200.0], [258.104187, 129.0], [276.103394, 138.0], [276.107788, 202.0], [276.112091, 182.0], [312.110596, 128.0], [378.125305, 215.0], [378.132294, 390.0], [378.139313, 542.0], [378.14621, 457.0], [378.153198, 276.0], [420.152893, 116.0], [540.196777, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ampicillin (delta mass: 44.0229 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_50_tech1-neg:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345849", "EXTRACTSCAN": "24310", "SCANS": "24310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-78de5631a404cc55e328"}, "peaks": [[250.013397, 34.0], [276.044189, 16.0], [277.139496, 10.0], [319.101105, 51.0], [320.106293, 50.0], [321.103394, 585.0], [322.1474, 15.0], [345.427307, 11.0], [346.130707, 30.0], [347.155487, 114.0], [348.097809, 999.0], [349.036285, 127.0], [354.513092, 13.0], [355.472687, 21.0], [356.215515, 26.0], [363.045013, 31.0], [369.778198, 41.0], [370.730713, 13.0], [373.248413, 15.0], [374.137787, 66.0], [375.109314, 15.0], [376.379395, 12.0], [377.533905, 26.0], [383.27829, 12.0], [391.188202, 252.0], [392.225403, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7,8-Trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one (delta mass: 60.0226 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:057_p10_360min_VC_UR_Claudia_r1_DDA_NEG:scan:138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345850", "EXTRACTSCAN": "24311", "SCANS": "24311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2590000000-447f267df00c1e52ea70"}, "peaks": [[85.326103, 53.0], [85.329399, 78.0], [85.337303, 47.0], [88.482101, 44.0], [94.868202, 70.0], [95.901001, 54.0], [95.907898, 63.0], [95.916702, 69.0], [95.9291, 78.0], [95.936203, 60.0], [95.947098, 41.0], [95.960403, 68.0], [95.994301, 60.0], [96.021896, 41.0], [96.040497, 40.0], [120.067596, 63.0], [133.938995, 44.0], [133.956406, 44.0], [133.977097, 47.0], [134.005798, 48.0], [134.024002, 45.0], [134.042206, 45.0], [134.085602, 43.0], [135.030106, 525.0], [142.889801, 53.0], [161.026306, 485.0], [167.849899, 53.0], [179.056793, 48.0], [187.042099, 104.0], [191.037003, 66.0], [199.083298, 61.0], [199.880005, 81.0], [200.057098, 55.0], [200.082108, 64.0], [200.128204, 47.0], [200.137604, 61.0], [200.177902, 82.0], [200.244095, 79.0], [200.268799, 41.0], [200.324203, 65.0], [200.405899, 47.0], [205.051895, 158.0], [207.222, 47.0], [233.047195, 999.0], [262.267212, 51.0], [263.057709, 959.0], [270.151215, 83.0], [283.852692, 102.0], [293.068207, 355.0], [305.06781, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 136.0522 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:10308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345851", "EXTRACTSCAN": "24312", "SCANS": "24312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1921000000-b482e6839cbc995acbe8"}, "peaks": [[58.029202, 55.0], [59.013199, 93.0], [70.029297, 22.0], [72.008499, 24.0], [88.792297, 11.0], [91.054802, 98.0], [91.9151, 20.0], [109.065903, 20.0], [118.066101, 16.0], [126.092499, 27.0], [127.967903, 10.0], [135.044998, 11.0], [138.092697, 41.0], [139.906693, 10.0], [147.045105, 251.0], [148.048798, 34.0], [159.759995, 11.0], [161.452499, 11.0], [164.065201, 19.0], [164.071594, 999.0], [165.074799, 82.0], [174.092102, 14.0], [183.139297, 34.0], [185.118195, 64.0], [212.144897, 35.0], [213.879898, 10.0], [227.128998, 11.0], [229.444901, 10.0], [230.155502, 14.0], [245.140198, 26.0], [252.557007, 10.0], [255.408203, 11.0], [256.134796, 58.0], [257.138397, 10.0], [274.144592, 189.0], [274.158997, 12.0], [275.148987, 30.0], [300.123199, 45.0], [301.127686, 13.0], [317.162109, 16.0], [318.134399, 172.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 250.0485 Da; putative annotation: N/A; putative formula: C5H10N6O4S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_025:scan:1408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345852", "EXTRACTSCAN": "24313", "SCANS": "24313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xs-9600000000-46e9e9e116a44408afce"}, "peaks": [[57.034, 335.0], [59.013199, 689.0], [69.033501, 329.0], [71.013, 378.0], [72.992401, 711.0], [73.028503, 396.0], [75.007797, 354.0], [83.012398, 352.0], [85.028603, 461.0], [87.007301, 636.0], [94.582298, 344.0], [95.049301, 424.0], [97.028297, 819.0], [101.023499, 439.0], [111.007004, 554.0], [113.022102, 999.0], [115.0, 389.0], [119.034203, 621.0], [135.080505, 338.0], [143.035507, 435.0], [178.249802, 545.0], [199.112396, 512.0], [217.124496, 556.0], [314.629608, 349.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 281.7904 Da; putative annotation: N/A; putative formula: C2H2S8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.836000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201905_SW_2673_neg:scan:3662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345853", "EXTRACTSCAN": "24314", "SCANS": "24314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvy-5904000000-c26337c460d4d630759b"}, "peaks": [[52.212399, 55.0], [54.250702, 55.0], [54.265598, 58.0], [59.013302, 211.0], [69.813698, 60.0], [71.013496, 196.0], [77.556099, 58.0], [80.453697, 62.0], [80.680298, 80.0], [87.008499, 695.0], [91.715401, 55.0], [97.029503, 89.0], [101.024399, 988.0], [113.024399, 111.0], [115.039902, 102.0], [123.129501, 55.0], [125.0243, 95.0], [143.034897, 999.0], [154.012695, 51.0], [161.045395, 117.0], [181.585297, 54.0], [185.993301, 57.0], [197.022003, 93.0], [202.4646, 64.0], [297.263397, 60.0], [310.951202, 61.0], [359.030487, 257.0], [361.028107, 465.0], [397.003693, 580.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 40.0 eV (delta mass: 293.2146 Da; putative annotation: N/A; putative formula: C21H27N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:3311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345854", "EXTRACTSCAN": "24315", "SCANS": "24315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kk9-9344500000-37d05ebde19ea592fa40"}, "peaks": [[59.013199, 758.0], [71.013397, 598.0], [73.028999, 576.0], [73.032799, 51.0], [78.958603, 406.0], [83.050003, 61.0], [84.009102, 43.0], [85.029099, 44.0], [92.040298, 84.0], [92.995598, 37.0], [98.024902, 67.0], [112.031601, 36.0], [121.014099, 62.0], [122.009201, 51.0], [138.040802, 37.0], [139.997498, 79.0], [141.029099, 45.0], [142.037903, 57.0], [167.047302, 219.0], [181.063797, 332.0], [182.070908, 36.0], [193.066299, 98.0], [196.029999, 83.0], [206.870193, 33.0], [271.170013, 42.0], [272.173004, 36.0], [274.180908, 55.0], [277.21701, 999.0], [278.220398, 101.0], [292.156006, 55.0], [318.206909, 41.0], [340.227905, 33.0], [346.202515, 74.0], [354.24469, 72.0], [356.221802, 64.0], [358.237701, 185.0], [359.241394, 33.0], [369.242493, 353.0], [370.24649, 78.0], [384.255188, 202.0], [387.253998, 67.0], [395.22171, 84.0], [400.248901, 894.0], [401.253815, 119.0], [402.264191, 456.0], [403.266296, 53.0], [414.266296, 32.0], [444.272888, 34.0], [456.275696, 126.0], [474.28421, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 86.0377 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345855", "EXTRACTSCAN": "24316", "SCANS": "24316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fs-9140000000-a18b5ad358a3cd863aeb"}, "peaks": [[55.018002, 64.0], [57.033798, 132.0], [59.013, 97.0], [63.961498, 10.0], [64.951599, 64.0], [67.018204, 14.0], [68.997597, 27.0], [71.0131, 109.0], [72.992401, 56.0], [75.008102, 445.0], [78.958298, 13.0], [78.985199, 39.0], [79.956802, 173.0], [80.964699, 35.0], [83.013298, 50.0], [85.029099, 372.0], [87.008102, 89.0], [92.084396, 10.0], [95.013603, 64.0], [96.959801, 688.0], [98.955498, 34.0], [99.0084, 35.0], [108.0215, 12.0], [108.045197, 13.0], [109.029701, 28.0], [110.024803, 16.0], [111.008797, 75.0], [113.024498, 131.0], [114.951698, 27.0], [117.019203, 12.0], [119.050201, 10.0], [120.044899, 14.0], [129.018906, 29.0], [148.040497, 84.0], [191.019806, 42.0], [192.981003, 86.0], [203.056305, 34.0], [214.0177, 28.0], [221.066696, 999.0], [222.0448, 26.0], [222.070404, 78.0], [222.992798, 10.0], [324.07251, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-hydroxyquinoline (delta mass: 61.9997 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:2843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345856", "EXTRACTSCAN": "24317", "SCANS": "24317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xu-2900000000-b29372b7ce70e4e19777"}, "peaks": [[61.985901, 500.0], [65.010498, 214.0], [70.026199, 214.0], [85.010696, 214.0], [89.008904, 214.0], [90.036697, 214.0], [92.044098, 250.0], [107.010597, 214.0], [113.023003, 749.0], [115.038498, 214.0], [116.043098, 500.0], [118.028702, 500.0], [119.038597, 250.0], [120.995499, 214.0], [126.0261, 214.0], [134.059402, 250.0], [136.081497, 214.0], [143.035904, 214.0], [143.604507, 214.0], [144.046097, 999.0], [146.017899, 250.0], [160.033798, 250.0], [162.058105, 214.0], [178.032806, 214.0], [206.080093, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 297.1047 Da; putative annotation: N/A; putative formula: C14H21NO2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345857", "EXTRACTSCAN": "24318", "SCANS": "24318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9410000000-fad5fe90d2aae94ebe06"}, "peaks": [[57.0429, 838.0], [59.013599, 110.0], [61.9925, 563.0], [71.016296, 181.0], [85.028297, 264.0], [89.024101, 405.0], [99.048203, 641.0], [113.025703, 228.0], [159.024704, 90.0], [161.045898, 999.0], [164.073196, 183.0], [251.1129, 510.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 16.0313 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:32_EPA_ester_V70_F3:scan:2236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345858", "EXTRACTSCAN": "24319", "SCANS": "24319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-4935000000-87ca7fb3578c82e0d57e"}, "peaks": [[58.3591, 126.0], [59.013699, 225.0], [60.876301, 118.0], [75.451599, 144.0], [84.902901, 115.0], [89.356903, 129.0], [90.158096, 135.0], [109.065804, 181.0], [118.766701, 113.0], [133.065308, 147.0], [142.811798, 134.0], [147.081299, 203.0], [149.060699, 436.0], [162.068604, 137.0], [163.076294, 289.0], [172.485001, 119.0], [187.076401, 250.0], [189.092194, 161.0], [216.079193, 250.0], [229.613403, 146.0], [254.969101, 126.0], [299.165985, 277.0], [335.913696, 130.0], [343.155609, 999.0], [356.410797, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 168.0215 Da; putative annotation: N/A; putative formula: C3H10N2O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:1414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345859", "EXTRACTSCAN": "24320", "SCANS": "24320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9700000000-fdf396c8735cd664ca7d"}, "peaks": [[57.0336, 345.0], [59.012798, 642.0], [71.012802, 291.0], [72.992104, 599.0], [73.028503, 643.0], [75.007797, 221.0], [79.956398, 622.0], [80.964203, 999.0], [81.033699, 197.0], [83.049301, 352.0], [85.028297, 468.0], [87.007698, 607.0], [87.044197, 215.0], [95.049103, 260.0], [96.959198, 585.0], [97.028503, 332.0], [97.064796, 290.0], [99.007797, 403.0], [99.044098, 292.0], [101.023499, 236.0], [107.049301, 266.0], [109.028503, 304.0], [109.065201, 221.0], [111.043999, 433.0], [113.023598, 291.0], [115.039101, 210.0], [121.064598, 409.0], [123.044197, 405.0], [123.080704, 311.0], [125.023598, 329.0], [125.059998, 248.0], [127.039398, 254.0], [135.080994, 335.0], [137.059998, 309.0], [139.039307, 224.0], [139.075806, 211.0], [149.060196, 274.0], [151.076202, 286.0], [153.054901, 200.0], [163.0392, 196.0], [165.055099, 318.0], [175.075699, 216.0], [179.070496, 254.0], [185.027496, 407.0], [189.092102, 196.0], [225.007401, 233.0], [271.170197, 201.0], [447.168915, 197.0], [465.176086, 296.0], [509.162811, 861.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 138.0684 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345860", "EXTRACTSCAN": "24321", "SCANS": "24321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-8942000000-f9e189607fe66c6449b9"}, "peaks": [[57.0336, 294.0], [59.012699, 310.0], [66.966797, 154.0], [71.012802, 287.0], [72.991997, 588.0], [73.028397, 663.0], [75.007797, 254.0], [81.033302, 170.0], [83.049004, 248.0], [85.028603, 546.0], [87.007797, 346.0], [95.049004, 325.0], [97.028503, 269.0], [99.008202, 230.0], [99.044197, 324.0], [101.0233, 266.0], [109.065201, 162.0], [111.0438, 207.0], [113.0233, 251.0], [113.059799, 641.0], [115.039597, 188.0], [123.0438, 179.0], [125.059898, 379.0], [127.038498, 236.0], [135.080902, 207.0], [137.059601, 260.0], [139.075394, 239.0], [141.055298, 159.0], [145.049606, 224.0], [149.096298, 176.0], [151.038803, 187.0], [151.076202, 157.0], [153.054398, 157.0], [167.069901, 234.0], [193.086502, 260.0], [194.144806, 158.0], [198.0849, 172.0], [207.102005, 201.0], [221.089005, 577.0], [237.076202, 220.0], [255.083893, 174.0], [255.121506, 154.0], [269.130798, 352.0], [276.821014, 159.0], [295.119995, 301.0], [295.395599, 157.0], [299.111786, 264.0], [313.089386, 164.0], [331.101288, 509.0], [331.139313, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 178.0627 Da; putative annotation: Methyl 4,6-dihydroxy-2,3-dimethylbenzoate; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345861", "EXTRACTSCAN": "24322", "SCANS": "24322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044r-4910000000-595be29b8d355d9a0b42"}, "peaks": [[55.018101, 80.0], [57.033798, 90.0], [59.0131, 78.0], [64.301102, 17.0], [71.013298, 233.0], [72.992599, 51.0], [73.028801, 17.0], [75.008301, 34.0], [80.663002, 19.0], [83.013496, 178.0], [84.021202, 26.0], [85.029198, 565.0], [87.0084, 47.0], [89.024399, 27.0], [95.323898, 21.0], [99.008598, 48.0], [101.024597, 31.0], [105.448097, 17.0], [105.919197, 20.0], [110.958, 18.0], [111.008904, 102.0], [115.0037, 30.0], [119.050102, 953.0], [129.019302, 162.0], [129.131897, 21.0], [133.014404, 26.0], [135.045395, 43.0], [135.742996, 28.0], [143.034698, 101.0], [145.029495, 92.0], [147.029999, 45.0], [156.507599, 27.0], [160.027603, 23.0], [163.039902, 999.0], [173.008606, 96.0], [191.019806, 206.0], [215.663101, 19.0], [223.045502, 363.0], [223.065796, 28.0], [231.065796, 28.0], [253.763702, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 124.0146 Da; putative annotation: Massbank:BML00089 Kojic acid; putative formula: C6H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345862", "EXTRACTSCAN": "24323", "SCANS": "24323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7900000000-747635937ee3db86b56f"}, "peaks": [[55.017899, 160.0], [55.018299, 183.0], [55.0187, 150.0], [71.011803, 113.0], [71.012299, 373.0], [71.012901, 658.0], [71.013496, 868.0], [71.014, 673.0], [71.014603, 380.0], [71.015198, 110.0], [72.991402, 108.0], [72.991997, 195.0], [72.992599, 244.0], [72.993202, 220.0], [72.993797, 140.0], [85.027702, 288.0], [85.028503, 504.0], [85.029198, 683.0], [85.0299, 561.0], [85.030701, 323.0], [95.0121, 117.0], [95.013, 168.0], [95.013802, 179.0], [95.014702, 138.0], [99.007202, 118.0], [99.008102, 187.0], [99.009003, 210.0], [99.010002, 171.0], [111.005997, 226.0], [111.007103, 458.0], [111.008202, 699.0], [111.0093, 676.0], [111.010498, 425.0], [111.011597, 189.0], [113.021896, 337.0], [113.023003, 672.0], [113.0242, 999.0], [113.025299, 904.0], [113.026497, 542.0], [113.027603, 207.0], [141.015701, 334.0], [141.017303, 595.0], [141.018906, 794.0], [141.020493, 646.0], [141.022095, 389.0], [141.023697, 153.0], [164.696304, 107.0], [193.033707, 149.0], [193.036301, 169.0], [193.038803, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 215.0903 Da; putative annotation: Asn-Thr; putative formula: C8H13N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:4377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345863", "EXTRACTSCAN": "24324", "SCANS": "24324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1419000000-781ecf96d753d54ac98f"}, "peaks": [[52.537498, 43.0], [54.086201, 37.0], [73.040604, 49.0], [78.985603, 109.0], [88.040497, 58.0], [93.587196, 46.0], [113.035599, 101.0], [119.503799, 47.0], [133.266006, 48.0], [134.078995, 49.0], [134.661896, 59.0], [150.072205, 44.0], [164.071503, 395.0], [169.073807, 62.0], [170.057297, 206.0], [177.103302, 64.0], [186.055801, 85.0], [221.093307, 129.0], [231.115097, 65.0], [257.094391, 105.0], [273.138611, 60.0], [301.083191, 310.0], [318.109497, 252.0], [335.136414, 999.0], [349.152405, 234.0], [379.162598, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 74.0315 Da; putative annotation: N/A; putative formula: C2H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345864", "EXTRACTSCAN": "24325", "SCANS": "24325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdx-8920000000-c7b1a4536e9c3a8c0aa6"}, "peaks": [[55.020599, 47.0], [58.0303, 24.0], [59.015301, 280.0], [68.999397, 79.0], [71.016098, 160.0], [73.031601, 339.0], [77.041801, 111.0], [89.024399, 210.0], [91.055298, 999.0], [101.024002, 510.0], [112.989403, 135.0], [121.030502, 70.0], [122.035896, 263.0], [130.088104, 109.0], [149.0457, 77.0], [154.077103, 236.0], [165.056793, 82.0], [166.070908, 164.0], [169.093704, 206.0], [184.175705, 215.0], [193.079605, 176.0], [199.178497, 179.0], [225.106293, 143.0], [249.133606, 150.0], [285.192902, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 141.0789 Da; putative annotation: N/A; putative formula: C7H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:2852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345865", "EXTRACTSCAN": "24326", "SCANS": "24326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-0912000000-1ec21a3a4042ce927724"}, "peaks": [[59.0126, 52.0], [123.031799, 999.0], [128.032196, 152.0], [128.040604, 76.0], [138.055099, 534.0], [149.044693, 370.0], [150.048798, 206.0], [159.055099, 170.0], [162.021194, 129.0], [189.055695, 46.0], [267.127991, 358.0], [267.139709, 110.0], [308.93161, 118.0], [309.085785, 59.0], [309.116608, 118.0], [309.148712, 533.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 190.0997 Da; putative annotation: N/A; putative formula: C12H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345866", "EXTRACTSCAN": "24327", "SCANS": "24327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9810100000-59979b3fdde2bd332a04"}, "peaks": [[57.0336, 240.0], [59.012901, 633.0], [71.012802, 338.0], [72.992104, 746.0], [73.028603, 631.0], [75.007797, 452.0], [81.033798, 146.0], [83.012802, 165.0], [83.0494, 200.0], [85.028099, 335.0], [87.007599, 520.0], [87.044197, 171.0], [89.023399, 153.0], [95.0495, 280.0], [97.028397, 342.0], [97.065201, 169.0], [99.008202, 193.0], [99.044296, 304.0], [101.023598, 249.0], [107.049698, 232.0], [109.0289, 253.0], [111.044502, 283.0], [113.023499, 250.0], [113.060402, 217.0], [115.039398, 235.0], [121.065804, 202.0], [123.044502, 281.0], [125.023697, 194.0], [125.060303, 201.0], [127.039497, 213.0], [133.065308, 175.0], [135.080704, 152.0], [137.060699, 261.0], [139.039093, 189.0], [149.060501, 248.0], [151.076202, 153.0], [153.054993, 150.0], [163.076096, 220.0], [165.091507, 183.0], [175.076401, 186.0], [177.091995, 207.0], [189.091293, 139.0], [191.071396, 164.0], [193.087296, 179.0], [205.087006, 162.0], [207.102402, 201.0], [220.701096, 177.0], [220.726807, 243.0], [235.096695, 147.0], [415.161011, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 367.9602 Da; putative annotation: N/A; putative formula: C14H12N2S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:9417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345867", "EXTRACTSCAN": "24328", "SCANS": "24328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-9722000000-dcd260c2ecab7cc20f2f"}, "peaks": [[50.243801, 190.0], [52.2766, 177.0], [56.600498, 194.0], [59.013, 420.0], [60.2131, 265.0], [61.286499, 196.0], [70.482803, 210.0], [71.0131, 397.0], [78.310097, 203.0], [89.023903, 999.0], [91.914001, 798.0], [92.577499, 258.0], [96.959801, 703.0], [98.955498, 404.0], [101.0242, 309.0], [103.711601, 227.0], [125.0243, 322.0], [127.675697, 246.0], [131.0345, 290.0], [131.063995, 208.0], [140.369904, 232.0], [149.045303, 583.0], [161.054794, 356.0], [167.250198, 241.0], [173.711197, 216.0], [177.394897, 251.0], [177.550995, 224.0], [178.807098, 224.0], [179.358002, 234.0], [181.954193, 234.0], [204.258896, 295.0], [207.138596, 378.0], [218.876694, 216.0], [269.746307, 290.0], [277.484711, 225.0], [301.033813, 295.0], [301.454407, 226.0], [356.96991, 559.0], [372.965393, 296.0], [376.809387, 273.0], [413.96521, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(2,4-Difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_D2_n:scan:26", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345868", "EXTRACTSCAN": "24329", "SCANS": "24329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-2790000000-3bef146b46f99dc8647d"}, "peaks": [[53.630501, 14.0], [57.959301, 16.0], [59.598, 15.0], [61.2216, 16.0], [73.6614, 13.0], [75.673103, 15.0], [78.574898, 13.0], [83.172096, 18.0], [83.475601, 14.0], [87.007301, 20.0], [91.857803, 15.0], [94.3078, 16.0], [99.007401, 157.0], [108.3377, 17.0], [118.049698, 66.0], [139.0, 707.0], [155.999298, 20.0], [157.716293, 17.0], [162.014297, 41.0], [189.476303, 18.0], [198.422104, 19.0], [212.138, 17.0], [230.235596, 16.0], [240.048706, 999.0], [246.501907, 17.0], [269.497589, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 274.0112 Da; putative annotation: N/A; putative formula: C8H11N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:6789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345869", "EXTRACTSCAN": "24330", "SCANS": "24330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdk-2591000000-a5bbcdbf4f3b8876ea85"}, "peaks": [[56.396198, 39.0], [59.013, 110.0], [59.198002, 38.0], [59.493698, 41.0], [59.983601, 45.0], [63.712502, 38.0], [67.796997, 40.0], [71.013199, 119.0], [73.028801, 54.0], [84.243599, 49.0], [85.0289, 56.0], [87.008202, 45.0], [89.023903, 228.0], [91.912903, 53.0], [101.024101, 667.0], [101.0606, 54.0], [108.343697, 38.0], [112.985603, 79.0], [113.024498, 150.0], [119.035004, 99.0], [123.008797, 71.0], [125.024101, 100.0], [131.071304, 54.0], [131.389404, 47.0], [154.179504, 45.0], [169.014206, 269.0], [178.998993, 58.0], [212.063507, 51.0], [245.009003, 110.0], [247.024506, 999.0], [248.028198, 207.0], [249.040207, 68.0], [255.8629, 50.0], [261.004303, 58.0], [273.003998, 772.0], [274.007904, 60.0], [275.019409, 153.0], [289.310791, 44.0], [291.014496, 301.0], [292.017395, 43.0], [300.999603, 92.0], [310.351105, 55.0], [327.002899, 51.0], [333.023712, 69.0], [347.273712, 45.0], [348.862305, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 44.9955 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345870", "EXTRACTSCAN": "24331", "SCANS": "24331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-43c69ce34bce58acc3e2"}, "peaks": [[59.012699, 51.0], [60.016102, 15.0], [71.012703, 32.0], [72.016197, 14.0], [74.023598, 17.0], [78.958099, 15.0], [87.007698, 27.0], [88.039299, 115.0], [89.023399, 70.0], [90.026604, 35.0], [96.959, 15.0], [99.0075, 23.0], [101.0233, 33.0], [102.026901, 38.0], [113.034798, 11.0], [114.0186, 11.0], [114.026604, 11.0], [115.002296, 17.0], [116.034203, 44.0], [119.033699, 11.0], [120.0373, 15.0], [128.034103, 24.0], [131.045303, 14.0], [132.029007, 41.0], [154.026505, 12.0], [156.998901, 11.0], [164.063507, 29.0], [168.0327, 538.0], [174.024704, 50.0], [181.071106, 182.0], [182.074402, 999.0], [183.075699, 22.0], [184.045502, 29.0], [200.041, 26.0], [209.949905, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 778.4779 Da; putative annotation: N/A; putative formula: C46H70N2O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1265.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_GG6_01_8441:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345871", "EXTRACTSCAN": "24332", "SCANS": "24332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gba-0962530700-00d4ae4e3d11ca393ad3"}, "peaks": [[73.029503, 28.0], [101.022797, 302.0], [103.0382, 39.0], [113.0243, 102.0], [119.032997, 173.0], [125.022499, 86.0], [131.035004, 97.0], [137.034103, 32.0], [143.036301, 239.0], [158.009506, 23.0], [159.024796, 21.0], [161.043198, 332.0], [162.043503, 47.0], [163.058105, 201.0], [173.0439, 24.0], [179.052505, 47.0], [205.067307, 152.0], [206.052795, 27.0], [207.062805, 22.0], [221.0634, 42.0], [229.069901, 30.0], [245.069794, 28.0], [247.078201, 225.0], [261.033508, 25.0], [265.095612, 34.0], [280.982697, 25.0], [323.095703, 142.0], [325.103912, 23.0], [342.019897, 24.0], [367.127289, 202.0], [391.121002, 22.0], [409.129211, 77.0], [455.349915, 56.0], [469.155396, 844.0], [470.160614, 62.0], [471.170197, 25.0], [496.812408, 22.0], [509.355286, 48.0], [509.402893, 23.0], [569.383179, 77.0], [587.397583, 538.0], [588.389282, 23.0], [749.449585, 999.0], [750.455872, 375.0], [751.442688, 36.0], [791.481628, 24.0], [1058.552979, 23.0], [1219.603882, 442.0], [1220.611572, 208.0], [1221.631348, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 324.0989 Da; putative annotation: N/A; putative formula: C13H17N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_17:scan:1462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345872", "EXTRACTSCAN": "24333", "SCANS": "24333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kg-0003094340-100b9775f972165362ae"}, "peaks": [[341.107605, 999.0], [341.110504, 723.0], [341.110504, 804.0], [342.25589, 69.0], [443.137085, 637.0], [503.157104, 557.0], [503.160706, 425.0], [503.167786, 603.0], [504.169708, 787.0], [545.172302, 339.0], [545.172302, 832.0], [546.170593, 712.0], [587.169128, 241.0], [587.180603, 505.0], [587.184509, 712.0], [587.188293, 666.0], [591.62793, 333.0], [605.191772, 620.0], [605.195679, 591.0], [665.206421, 563.0], [665.21051, 838.0], [665.2146, 356.0], [667.544189, 356.0], [707.216125, 385.0], [707.216125, 672.0], [750.237976, 385.0], [750.237976, 643.0], [768.239197, 517.0], [771.02478, 201.0], [828.811707, 448.0], [869.27063, 454.0], [869.27533, 689.0], [870.278076, 540.0], [870.287415, 454.0], [871.351685, 258.0], [871.872375, 425.0], [875.780029, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 366.1535 Da; putative annotation: N/A; putative formula: C16H30O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S75_neg_2:scan:643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345873", "EXTRACTSCAN": "24334", "SCANS": "24334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06e9-9730000000-95c2f4c7beccea6dc2a9"}, "peaks": [[53.311699, 255.0], [55.017899, 299.0], [56.151901, 231.0], [57.033501, 342.0], [59.013, 474.0], [60.5089, 217.0], [61.648602, 231.0], [64.546898, 215.0], [71.012604, 525.0], [73.028503, 550.0], [83.012802, 883.0], [85.028503, 527.0], [97.028603, 299.0], [101.023499, 679.0], [112.748199, 245.0], [113.023499, 652.0], [117.055, 610.0], [157.050507, 374.0], [159.065506, 829.0], [175.061798, 331.0], [183.006699, 261.0], [219.538605, 999.0], [219.563004, 456.0], [229.345703, 226.0], [275.114014, 295.0], [278.091095, 229.0], [390.261688, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Sialylgalactose (delta mass: 83.0298 Da; putative annotation: N/A; putative formula: C4H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A4_Hilic_neg:scan:5245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345874", "EXTRACTSCAN": "24335", "SCANS": "24335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02bv-4940000000-fa3227864eb0504e9df0"}, "peaks": [[71.011703, 65.0], [87.008301, 974.0], [89.025703, 292.0], [98.053497, 153.0], [98.062103, 881.0], [100.039299, 658.0], [110.057098, 406.0], [112.033096, 614.0], [126.058296, 999.0], [128.033096, 175.0], [138.063202, 409.0], [140.069595, 641.0], [142.050095, 277.0], [150.053696, 190.0], [168.056, 100.0], [170.040802, 303.0], [262.098785, 376.0], [265.136902, 945.0], [265.151306, 378.0], [266.152496, 252.0], [290.093506, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 35.0005 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28RM_BESC-307-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1011:scan:3701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345875", "EXTRACTSCAN": "24336", "SCANS": "24336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7910000000-63540e2ccb59e90bb7f4"}, "peaks": [[52.761799, 98.0], [59.0131, 750.0], [71.013397, 504.0], [72.992699, 103.0], [73.830399, 97.0], [78.683899, 93.0], [85.029297, 117.0], [87.008202, 233.0], [87.557899, 103.0], [89.018997, 94.0], [89.024101, 487.0], [89.862701, 115.0], [97.210503, 97.0], [101.0242, 812.0], [108.034599, 306.0], [109.042503, 457.0], [119.034798, 999.0], [121.467796, 99.0], [137.204407, 110.0], [156.519897, 134.0], [171.281296, 104.0], [174.992401, 221.0], [182.445496, 100.0], [209.0672, 544.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 124.0432 Da; putative annotation: N/A; putative formula: C9H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_10:scan:1043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345876", "EXTRACTSCAN": "24337", "SCANS": "24337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008i-9410300000-8e066ef947e70ba1b841"}, "peaks": [[53.807598, 162.0], [57.033401, 217.0], [59.012901, 422.0], [63.941101, 200.0], [71.012802, 319.0], [72.992203, 375.0], [73.028397, 382.0], [73.0718, 166.0], [75.007599, 252.0], [78.957901, 293.0], [80.964104, 327.0], [81.033302, 174.0], [83.0494, 158.0], [85.028297, 286.0], [87.007896, 427.0], [87.044197, 182.0], [96.959396, 195.0], [98.479797, 180.0], [99.007599, 224.0], [99.0438, 213.0], [101.0233, 181.0], [110.974701, 503.0], [110.983704, 281.0], [111.007103, 156.0], [113.023804, 291.0], [123.031403, 187.0], [123.0438, 220.0], [125.0233, 244.0], [137.022598, 196.0], [137.060394, 251.0], [138.055695, 174.0], [163.040695, 171.0], [215.105896, 158.0], [225.652405, 378.0], [233.221802, 192.0], [287.09671, 178.0], [403.101715, 241.0], [437.151001, 587.0], [481.161804, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 5-fluoro-1H-indazole-3-carboxylate (delta mass: 192.0521 Da; putative annotation: N/A; putative formula: C3H9N6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:7248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345877", "EXTRACTSCAN": "24338", "SCANS": "24338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1902000000-fa907943553b8a1879a1"}, "peaks": [[56.169201, 28.0], [57.223598, 26.0], [57.434502, 36.0], [62.108601, 26.0], [72.442596, 34.0], [79.745102, 31.0], [86.937698, 35.0], [104.153999, 29.0], [115.658897, 34.0], [122.533997, 32.0], [134.036499, 56.0], [137.422501, 34.0], [149.060303, 178.0], [167.389496, 31.0], [192.042694, 361.0], [193.050507, 999.0], [195.7668, 32.0], [244.180298, 32.0], [258.591309, 37.0], [288.743896, 34.0], [303.495087, 60.0], [303.512787, 94.0], [339.111786, 48.0], [341.10321, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Fumaritine N-oxide (delta mass: 18.0106 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:6692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345878", "EXTRACTSCAN": "24339", "SCANS": "24339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0019000000-caa3a2281a0fa3fed7a0"}, "peaks": [[59.5476, 38.0], [70.437897, 41.0], [71.582603, 48.0], [94.705498, 39.0], [96.571098, 40.0], [97.033798, 41.0], [126.216202, 47.0], [132.051407, 50.0], [150.158493, 40.0], [157.859406, 43.0], [169.675903, 46.0], [210.991196, 54.0], [217.066101, 75.0], [227.503006, 45.0], [243.427094, 39.0], [282.076691, 56.0], [283.084412, 127.0], [284.092896, 61.0], [287.080505, 52.0], [296.092896, 77.0], [303.505005, 50.0], [311.115997, 501.0], [313.095703, 45.0], [326.138885, 80.0], [339.015686, 56.0], [355.104797, 130.0], [359.409088, 41.0], [361.883606, 48.0], [370.129486, 999.0], [373.115601, 122.0], [388.00351, 268.0], [388.140015, 577.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)-7-methoxy-6-oxooxepino[2,3-b]chromene-5-carboxylic acid (delta mass: 18.0107 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:6201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345879", "EXTRACTSCAN": "24340", "SCANS": "24340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0912000000-8de06d4b1d252631e897"}, "peaks": [[116.688698, 11.0], [125.024101, 55.0], [137.024307, 28.0], [138.678207, 13.0], [148.744507, 21.0], [165.019104, 999.0], [166.0224, 51.0], [167.034698, 114.0], [173.541397, 172.0], [183.029694, 149.0], [184.784607, 15.0], [206.071899, 15.0], [207.029907, 68.0], [266.725494, 15.0], [274.715302, 14.0], [289.072693, 92.0], [315.052307, 379.0], [316.054199, 28.0], [318.951813, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 564.1465 Da; putative annotation: N/A; putative formula: C24H40N2OS6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200427_neg_2:scan:165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345880", "EXTRACTSCAN": "24341", "SCANS": "24341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-9831000000-7612c8431624217b9706"}, "peaks": [[88.039597, 61.0], [89.023003, 231.0], [92.926697, 734.0], [92.932098, 110.0], [94.923798, 452.0], [96.921097, 114.0], [96.958702, 999.0], [97.028099, 250.0], [101.023003, 652.0], [103.923897, 64.0], [113.022903, 245.0], [115.038803, 93.0], [119.033699, 84.0], [125.023399, 142.0], [127.049896, 167.0], [128.0336, 187.0], [143.033707, 247.0], [145.341095, 74.0], [161.044495, 611.0], [179.054596, 290.0], [203.055405, 141.0], [221.065994, 630.0], [260.93399, 67.0], [263.075104, 114.0], [274.616486, 76.0], [291.169708, 90.0], [323.097595, 88.0], [383.119995, 252.0], [425.129791, 173.0], [743.344482, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 88.0279 Da; putative annotation: N/A; putative formula: C2H4N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:4814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345881", "EXTRACTSCAN": "24342", "SCANS": "24342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0532-0259000000-8665a3da279cf13a2146"}, "peaks": [[96.010696, 140.0], [180.067398, 576.0], [208.109299, 620.0], [284.124786, 483.0], [303.115204, 499.0], [346.174713, 999.0], [390.160309, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 69.9691 Da; putative annotation: N/A; putative formula: C2H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G2_1-:scan:3956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345882", "EXTRACTSCAN": "24343", "SCANS": "24343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-9e81adf178e0ca67d295"}, "peaks": [[58.436901, 33.0], [111.992203, 26.0], [112.499001, 23.0], [134.0616, 243.0], [160.041199, 213.0], [178.049896, 999.0], [204.028198, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 52.0309 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S2:scan:670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345883", "EXTRACTSCAN": "24344", "SCANS": "24344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-3910000000-272387d6fe139f9099b3"}, "peaks": [[55.019402, 290.0], [57.037701, 148.0], [59.014, 100.0], [68.997101, 54.0], [69.0336, 433.0], [71.048798, 110.0], [73.030998, 613.0], [78.917099, 174.0], [83.015999, 178.0], [85.029999, 180.0], [87.044502, 182.0], [97.031303, 289.0], [99.044601, 422.0], [111.039803, 137.0], [113.022903, 624.0], [113.057404, 139.0], [123.047897, 72.0], [124.019302, 436.0], [125.022903, 947.0], [127.040398, 331.0], [127.078499, 294.0], [129.054596, 148.0], [136.049393, 456.0], [139.039398, 461.0], [139.046906, 653.0], [139.089493, 307.0], [141.045593, 155.0], [151.004807, 481.0], [151.036896, 481.0], [151.080093, 361.0], [151.086594, 80.0], [153.018097, 242.0], [153.056503, 645.0], [153.080505, 323.0], [154.066895, 324.0], [169.099396, 424.0], [171.035202, 170.0], [195.062393, 137.0], [213.079498, 999.0], [213.108795, 571.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1-(3-methoxy-4-propoxyphenyl)-1,2,3,4-tetrahydrobeta-carboline-3-carboxylic ac id CollisionEnergy:102040\"\" (delta mass: 67.9976 Da; putative annotation: N/A; putative formula: C2N2O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N02_D2_B_NEG:scan:1987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345884", "EXTRACTSCAN": "24345", "SCANS": "24345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1119100000-6fa52c3fd9ff3d5fafe3"}, "peaks": [[51.536201, 64.0], [61.038799, 58.0], [67.356003, 52.0], [69.179901, 57.0], [72.760803, 58.0], [90.034698, 55.0], [102.295799, 54.0], [111.378899, 57.0], [115.919701, 107.0], [174.955307, 85.0], [183.1026, 103.0], [225.178894, 156.0], [241.589706, 61.0], [291.196106, 212.0], [303.161499, 57.0], [313.186493, 58.0], [317.177002, 102.0], [335.186707, 792.0], [357.167786, 163.0], [361.166504, 166.0], [379.174988, 999.0], [379.2229, 67.0], [401.157013, 222.0], [412.901093, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 976.4807 Da; putative annotation: N/A; putative formula: C51H64N10O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1155.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345885", "EXTRACTSCAN": "24346", "SCANS": "24346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000001-df7fd5d6c98629140573"}, "peaks": [[83.012901, 27.0], [85.028397, 144.0], [87.007401, 16.0], [89.023399, 281.0], [95.013, 70.0], [97.028297, 28.0], [99.007896, 18.0], [101.023399, 372.0], [113.023399, 536.0], [113.032402, 22.0], [119.033699, 54.0], [124.015099, 77.0], [125.023399, 88.0], [129.707108, 13.0], [131.034195, 63.0], [143.034103, 71.0], [149.045105, 65.0], [161.032898, 20.0], [161.0448, 999.0], [179.056, 61.0], [287.074005, 19.0], [299.383209, 15.0], [303.1492, 57.0], [323.098114, 76.0], [347.094208, 16.0], [355.599609, 16.0], [431.24649, 14.0], [498.496094, 16.0], [555.370911, 21.0], [567.367798, 18.0], [591.168823, 21.0], [753.446777, 56.0], [765.434875, 27.0], [795.455017, 16.0], [897.485229, 68.0], [909.48822, 16.0], [915.494324, 290.0], [957.513794, 96.0], [1059.535156, 67.0], [1077.546753, 86.0], [1119.562134, 74.0], [1155.539429, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 866.4676 Da; putative annotation: N/A; putative formula: C46H66N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1045.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345886", "EXTRACTSCAN": "24347", "SCANS": "24347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pt-9700100220-0f92242c2f58fcae7ecf"}, "peaks": [[83.012703, 37.0], [85.028503, 159.0], [87.008003, 25.0], [89.017502, 36.0], [89.023399, 411.0], [95.012497, 62.0], [95.979401, 20.0], [97.028297, 53.0], [98.1633, 21.0], [101.0233, 248.0], [101.2528, 23.0], [113.016296, 12.0], [113.023399, 563.0], [116.169197, 36.0], [119.033897, 79.0], [125.023598, 50.0], [126.904099, 30.0], [129.804398, 20.0], [131.034195, 52.0], [142.026093, 64.0], [143.034103, 123.0], [149.045105, 23.0], [161.044693, 148.0], [161.320908, 22.0], [179.055893, 88.0], [303.136505, 50.0], [409.311188, 32.0], [427.322388, 171.0], [506.681213, 24.0], [523.356384, 25.0], [553.353821, 49.0], [571.364319, 90.0], [703.408325, 156.0], [721.423584, 161.0], [733.418579, 83.0], [751.432312, 41.0], [883.477722, 556.0], [968.974915, 27.0], [1045.524902, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO01048 Hexahydrocurcumin (delta mass: 166.0637 Da; putative annotation: N/A; putative formula: C10H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin2:scan:2214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345887", "EXTRACTSCAN": "24348", "SCANS": "24348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05w0-0902230000-ddf414e5ef09b6b25c51"}, "peaks": [[79.956001, 71.0], [108.020599, 90.0], [109.028603, 156.0], [121.028198, 432.0], [122.036102, 141.0], [123.044197, 220.0], [134.036301, 104.0], [135.044403, 112.0], [137.023605, 192.0], [139.038498, 75.0], [139.232407, 74.0], [144.356903, 74.0], [146.035904, 100.0], [147.044006, 170.0], [148.052094, 80.0], [149.060104, 336.0], [151.039398, 212.0], [161.059296, 102.0], [162.838196, 109.0], [163.0392, 156.0], [164.046906, 310.0], [165.054504, 565.0], [177.053299, 86.0], [179.070404, 328.0], [195.065399, 103.0], [224.977097, 112.0], [283.03299, 80.0], [299.091888, 180.0], [300.099396, 143.0], [329.104004, 157.0], [341.099915, 88.0], [343.118591, 183.0], [357.134003, 82.0], [359.113892, 106.0], [361.130096, 102.0], [362.136597, 91.0], [367.878296, 75.0], [375.18219, 270.0], [376.149994, 106.0], [441.169312, 88.0], [444.156189, 107.0], [459.182495, 390.0], [477.188904, 72.0], [492.185211, 96.0], [493.18399, 96.0], [495.202911, 146.0], [507.203888, 504.0], [521.219788, 145.0], [524.205994, 134.0], [539.238708, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 17.9671 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096877_n:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345888", "EXTRACTSCAN": "24349", "SCANS": "24349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-8942000000-55a977547214b67e04c9"}, "peaks": [[51.840199, 109.0], [54.119301, 100.0], [59.012199, 193.0], [71.012199, 247.0], [74.815598, 126.0], [75.006897, 176.0], [77.416397, 126.0], [77.550102, 115.0], [78.957298, 164.0], [87.007004, 167.0], [89.023201, 247.0], [89.804802, 121.0], [92.926201, 131.0], [96.958603, 999.0], [97.027802, 171.0], [98.153801, 124.0], [99.007599, 177.0], [101.022903, 438.0], [106.603699, 138.0], [113.022697, 411.0], [117.017502, 308.0], [119.033997, 196.0], [128.034103, 361.0], [128.364899, 128.0], [129.037201, 195.0], [139.0, 285.0], [143.033798, 176.0], [159.028595, 231.0], [161.045105, 297.0], [178.896194, 189.0], [179.054794, 182.0], [201.059998, 224.0], [233.065796, 368.0], [238.877396, 265.0], [245.066803, 675.0], [260.876709, 157.0], [260.932404, 147.0], [300.992004, 579.0], [323.099091, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 102.0684 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096937_n:scan:155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345889", "EXTRACTSCAN": "24350", "SCANS": "24350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7920000000-c6038756925f31e5b9b6"}, "peaks": [[57.0331, 145.0], [59.012402, 333.0], [71.012398, 239.0], [71.048599, 83.0], [72.9916, 356.0], [73.028, 56.0], [75.007301, 280.0], [78.957603, 72.0], [85.028, 100.0], [87.007401, 251.0], [89.023003, 255.0], [96.958702, 999.0], [96.968102, 58.0], [99.007301, 120.0], [99.0438, 245.0], [101.022903, 137.0], [105.017998, 87.0], [109.028198, 71.0], [113.023102, 112.0], [115.002502, 275.0], [115.038902, 256.0], [118.940697, 55.0], [123.0439, 198.0], [125.0233, 97.0], [126.903801, 207.0], [131.033707, 77.0], [133.049393, 96.0], [137.023499, 61.0], [143.033707, 54.0], [143.049896, 68.0], [149.008301, 106.0], [151.0392, 78.0], [151.060196, 80.0], [157.013, 202.0], [161.059601, 54.0], [163.039398, 72.0], [163.060196, 76.0], [171.044205, 57.0], [175.0242, 315.0], [175.060593, 134.0], [179.070206, 88.0], [189.054901, 929.0], [207.029007, 70.0], [207.066193, 101.0], [233.045502, 245.0], [251.077698, 143.0], [295.013885, 61.0], [295.042389, 61.0], [295.068909, 159.0], [295.102112, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 308.1627 Da; putative annotation: N/A; putative formula: C10H24N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345890", "EXTRACTSCAN": "24351", "SCANS": "24351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vw-9610000000-4041aaffb4817f125f36"}, "peaks": [[57.033798, 193.0], [59.013, 238.0], [68.994797, 190.0], [69.0336, 165.0], [71.013, 286.0], [72.992302, 168.0], [73.028397, 995.0], [74.031898, 78.0], [75.007797, 177.0], [81.033699, 72.0], [83.0494, 182.0], [85.028397, 703.0], [87.008003, 248.0], [87.044098, 106.0], [95.012703, 181.0], [96.959099, 296.0], [97.028503, 186.0], [97.064796, 69.0], [99.007698, 751.0], [99.044296, 252.0], [101.022903, 77.0], [111.008102, 105.0], [111.044098, 146.0], [112.984802, 396.0], [113.023399, 596.0], [115.039398, 87.0], [117.018204, 77.0], [121.065102, 153.0], [123.008003, 100.0], [123.044197, 98.0], [123.080704, 97.0], [125.059799, 103.0], [129.054901, 81.0], [131.070602, 125.0], [137.059998, 85.0], [137.096603, 70.0], [139.076294, 188.0], [141.018402, 999.0], [151.076599, 72.0], [159.029495, 124.0], [167.070297, 78.0], [218.355606, 220.0], [218.381302, 142.0], [221.688507, 70.0], [251.130203, 89.0], [263.165985, 96.0], [303.296295, 78.0], [307.153687, 90.0], [325.167297, 346.0], [367.211304, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benserazide (delta mass: 445.4026 Da; putative annotation: N/A; putative formula: C28H51N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.497000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_66:scan:25128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345891", "EXTRACTSCAN": "24352", "SCANS": "24352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-b0dfab013e2a349ca5d0"}, "peaks": [[255.225998, 272.0], [255.693298, 272.0], [256.089813, 999.0], [256.232208, 989.0], [282.023193, 809.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-(2-oxo-2-phenylethyl)-1,3-dihydro-2H-indol-2-one (delta mass: 82.0092 Da; putative annotation: N/A; putative formula: C3H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:2-2:scan:3741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345892", "EXTRACTSCAN": "24353", "SCANS": "24353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1920000000-738fb54ef701693d3637"}, "peaks": [[50.4011, 14.0], [53.135799, 12.0], [55.304699, 15.0], [59.013802, 13.0], [66.034798, 34.0], [71.013702, 17.0], [72.009201, 21.0], [84.045502, 117.0], [102.056, 16.0], [103.7295, 14.0], [112.040703, 17.0], [113.476997, 15.0], [114.056297, 17.0], [116.035103, 23.0], [124.037804, 16.0], [146.046097, 999.0], [156.770905, 14.0], [168.028107, 209.0], [207.927902, 69.0], [207.948807, 18.0], [228.048599, 55.0], [266.088287, 224.0], [304.980988, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE (delta mass: 255.9884 Da; putative annotation: N/A; putative formula: C8H5N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:2171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345893", "EXTRACTSCAN": "24354", "SCANS": "24354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m0b-9623200000-94ceff039ca231d8ca58"}, "peaks": [[53.756901, 13.0], [55.181999, 11.0], [59.012402, 80.0], [71.012398, 205.0], [72.9916, 33.0], [73.028, 33.0], [75.007301, 254.0], [78.957497, 193.0], [79.956299, 15.0], [80.9636, 29.0], [85.027901, 169.0], [87.007301, 170.0], [89.022903, 43.0], [94.490196, 17.0], [95.012497, 27.0], [96.958603, 999.0], [96.964104, 16.0], [99.007004, 75.0], [101.023003, 24.0], [103.002296, 15.0], [106.449799, 15.0], [109.416397, 15.0], [113.023003, 370.0], [115.002296, 141.0], [117.0177, 52.0], [125.023102, 25.0], [134.431793, 16.0], [141.017502, 22.0], [150.969696, 17.0], [152.985107, 44.0], [157.012604, 53.0], [161.044403, 224.0], [161.678101, 16.0], [175.023804, 259.0], [179.055099, 313.0], [252.171295, 16.0], [253.627197, 16.0], [254.9814, 696.0], [259.012207, 39.0], [337.080414, 16.0], [349.945587, 17.0], [355.087494, 948.0], [434.811798, 29.0], [434.998413, 18.0], [435.043915, 697.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of xylitol CollisionEnergy:102040 (delta mass: 138.0682 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345894", "EXTRACTSCAN": "24355", "SCANS": "24355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9850000000-d91f0ada5d3e63e8f043"}, "peaks": [[54.4562, 118.0], [57.033699, 354.0], [58.386002, 139.0], [59.012901, 310.0], [69.033798, 192.0], [71.012802, 191.0], [71.049301, 173.0], [72.992203, 494.0], [73.028397, 579.0], [75.007896, 199.0], [83.012604, 135.0], [83.0494, 157.0], [85.028503, 621.0], [87.007797, 576.0], [87.044296, 234.0], [97.028702, 224.0], [97.064796, 206.0], [99.007698, 275.0], [99.044296, 243.0], [101.023804, 229.0], [103.516998, 114.0], [109.065002, 123.0], [111.007698, 159.0], [111.044601, 235.0], [113.0233, 130.0], [115.0392, 248.0], [124.312599, 130.0], [125.060303, 273.0], [129.018707, 439.0], [131.034103, 187.0], [137.060501, 204.0], [139.075897, 159.0], [145.0504, 128.0], [151.076401, 236.0], [159.101807, 153.0], [161.071701, 404.0], [163.356705, 146.0], [165.0914, 166.0], [189.066299, 905.0], [195.065094, 220.0], [213.076797, 134.0], [217.061905, 176.0], [225.734894, 216.0], [227.092697, 453.0], [236.954407, 118.0], [261.880798, 130.0], [271.082794, 231.0], [271.116791, 169.0], [289.090515, 472.0], [289.128296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 728.7519 Da; putative annotation: N/A; putative formula: C49H96N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "907.808000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1876:QC_ESTD10000nM_LILY_fiaDIA_posneg_2:scan:2154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345895", "EXTRACTSCAN": "24356", "SCANS": "24356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-5900000000-2b2693071966fe8dacf2"}, "peaks": [[64.097397, 354.0], [71.013802, 508.0], [71.032898, 329.0], [71.524399, 276.0], [89.024498, 999.0], [101.024498, 927.0], [112.340698, 305.0], [113.024399, 553.0], [119.035004, 344.0], [124.625702, 347.0], [151.112595, 368.0], [161.045807, 411.0], [182.165298, 329.0], [199.518005, 337.0], [211.487701, 338.0], [537.510925, 414.0], [692.195374, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 118.0789 Da; putative annotation: N/A; putative formula: C9H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:2688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345896", "EXTRACTSCAN": "24357", "SCANS": "24357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9820000000-f102609bd9960ea9b795"}, "peaks": [[50.082699, 169.0], [57.033501, 734.0], [59.012798, 999.0], [71.013, 253.0], [71.049004, 251.0], [72.991898, 473.0], [73.028297, 449.0], [83.0495, 271.0], [85.028099, 326.0], [87.007401, 619.0], [87.044197, 308.0], [95.048599, 155.0], [96.959, 166.0], [97.027901, 317.0], [97.064697, 316.0], [99.043999, 219.0], [109.064499, 277.0], [111.043999, 273.0], [113.0243, 184.0], [113.059196, 198.0], [121.065697, 159.0], [123.044197, 169.0], [123.079102, 288.0], [125.059402, 336.0], [125.095299, 162.0], [135.080307, 247.0], [137.095703, 321.0], [139.075195, 260.0], [149.097198, 223.0], [151.075104, 228.0], [151.111099, 217.0], [163.110992, 200.0], [165.090698, 220.0], [169.085007, 640.0], [175.111801, 158.0], [177.127304, 192.0], [179.106705, 269.0], [181.086197, 162.0], [191.1073, 244.0], [193.083603, 160.0], [193.121307, 168.0], [205.120697, 241.0], [205.158707, 297.0], [223.129898, 162.0], [231.139694, 203.0], [249.148407, 313.0], [267.157715, 331.0], [293.145996, 190.0], [311.145294, 202.0], [355.157593, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ac-Asp-Glu (delta mass: 129.0445 Da; putative annotation: L-Glutamic acid; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH5-0803-NEG:scan:3405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345897", "EXTRACTSCAN": "24358", "SCANS": "24358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0914700000-f514faa8327e87702fe4"}, "peaks": [[102.0569, 216.0], [128.036499, 745.0], [146.048492, 694.0], [182.051498, 461.0], [257.082886, 411.0], [311.087799, 151.0], [355.075989, 965.0], [414.113892, 515.0], [414.130615, 999.0], [432.134888, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 273.1362 Da; putative annotation: N/A; putative formula: C16H19NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine05_Top10_NEG:scan:1358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345898", "EXTRACTSCAN": "24359", "SCANS": "24359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4930000000-43faf71e7441dabda76d"}, "peaks": [[71.012604, 190.0], [71.013199, 325.0], [71.013702, 423.0], [71.014297, 325.0], [71.0149, 184.0], [72.992104, 188.0], [72.992699, 290.0], [72.993301, 275.0], [72.993896, 168.0], [85.027901, 204.0], [85.028603, 387.0], [85.029404, 556.0], [85.030098, 482.0], [85.030899, 289.0], [113.022102, 382.0], [113.0233, 708.0], [113.024399, 999.0], [113.025497, 857.0], [113.026703, 515.0], [113.027802, 200.0], [173.043106, 212.0], [173.045197, 429.0], [173.047394, 640.0], [173.0495, 583.0], [173.051697, 362.0], [173.053802, 158.0], [188.065598, 202.0], [188.0681, 451.0], [188.070496, 719.0], [188.072998, 733.0], [188.075394, 473.0], [188.077896, 228.0], [193.032196, 145.0], [193.034698, 226.0], [193.037292, 216.0], [193.039795, 131.0], [203.091797, 210.0], [203.094498, 324.0], [203.097305, 308.0], [203.100006, 192.0], [218.115097, 123.0], [218.118195, 203.0], [218.121201, 198.0], [218.124298, 123.0], [290.128204, 134.0], [290.132904, 322.0], [290.137604, 526.0], [290.142212, 559.0], [290.146912, 369.0], [290.151611, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tagatose (delta mass: 25.9782 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345899", "EXTRACTSCAN": "24360", "SCANS": "24360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9320000000-cd3289effbfd7d1efe9d"}, "peaks": [[53.2202, 30.0], [55.017502, 80.0], [57.033298, 218.0], [59.0126, 233.0], [62.818901, 27.0], [66.834503, 35.0], [69.033203, 265.0], [71.009003, 52.0], [71.012497, 667.0], [71.049004, 62.0], [72.991699, 344.0], [73.028198, 315.0], [74.816597, 33.0], [75.007401, 213.0], [81.033203, 206.0], [82.875198, 33.0], [83.012497, 900.0], [83.048798, 49.0], [85.028198, 310.0], [87.007301, 225.0], [87.0438, 640.0], [89.023003, 63.0], [95.012398, 63.0], [95.049103, 52.0], [97.028297, 152.0], [99.0075, 264.0], [99.0438, 252.0], [101.023003, 263.0], [102.818398, 28.0], [111.007797, 30.0], [113.022903, 243.0], [115.002502, 42.0], [115.038597, 49.0], [117.018097, 31.0], [117.054497, 40.0], [119.073196, 33.0], [121.992798, 26.0], [125.023201, 243.0], [127.002296, 164.0], [129.017303, 52.0], [143.033798, 195.0], [159.029007, 79.0], [160.800003, 32.0], [161.044098, 260.0], [175.060303, 216.0], [187.024002, 305.0], [187.061401, 38.0], [205.0345, 999.0], [205.049103, 24.0], [205.070908, 669.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 206.0947 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345900", "EXTRACTSCAN": "24361", "SCANS": "24361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9810200000-b2500b0d650afa9ff7da"}, "peaks": [[57.033501, 253.0], [59.012798, 863.0], [71.013, 449.0], [72.992302, 867.0], [73.028397, 772.0], [75.007797, 627.0], [81.0336, 200.0], [83.012703, 226.0], [83.049103, 253.0], [85.028702, 546.0], [87.008102, 780.0], [87.044296, 208.0], [95.049004, 302.0], [97.028702, 526.0], [99.007797, 288.0], [99.043999, 338.0], [101.023399, 326.0], [109.028198, 267.0], [111.007896, 221.0], [111.044098, 346.0], [113.0233, 285.0], [115.039497, 190.0], [121.065002, 267.0], [123.043999, 392.0], [125.0233, 199.0], [125.059799, 274.0], [133.065308, 188.0], [135.044006, 228.0], [135.080704, 202.0], [137.059601, 313.0], [139.038605, 311.0], [139.075806, 281.0], [141.054993, 192.0], [149.060501, 222.0], [151.075394, 254.0], [153.054596, 188.0], [163.075806, 236.0], [165.091797, 260.0], [167.070602, 240.0], [177.091705, 295.0], [179.070099, 289.0], [191.070694, 213.0], [195.1017, 288.0], [205.086304, 243.0], [218.954895, 823.0], [219.1026, 188.0], [325.127502, 208.0], [369.117706, 215.0], [401.134186, 999.0], [401.185791, 668.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 195.1509 Da; putative annotation: N/A; putative formula: C9H17N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:11230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345901", "EXTRACTSCAN": "24362", "SCANS": "24362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9821100000-8a24c16da5dc16505cd6"}, "peaks": [[50.721001, 240.0], [51.348, 206.0], [52.5508, 213.0], [55.9958, 252.0], [59.013199, 664.0], [62.277401, 233.0], [71.013199, 789.0], [71.592697, 262.0], [73.933197, 244.0], [76.652199, 274.0], [81.981697, 283.0], [81.984299, 271.0], [85.029099, 515.0], [89.024101, 532.0], [91.912399, 291.0], [91.914703, 429.0], [98.123299, 290.0], [101.024399, 999.0], [112.166901, 278.0], [112.985802, 582.0], [113.024498, 709.0], [126.820099, 263.0], [143.984802, 275.0], [152.453903, 305.0], [161.0457, 880.0], [169.014297, 773.0], [174.955902, 500.0], [176.687103, 252.0], [208.514999, 261.0], [231.021393, 311.0], [263.71521, 312.0], [285.040192, 849.0], [326.941803, 322.0], [382.134186, 324.0], [399.238403, 389.0], [403.621613, 267.0], [420.224487, 314.0], [457.917114, 326.0], [471.708008, 300.0], [513.073975, 309.0], [560.273682, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01167 Epinephrine (delta mass: 46.0053 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345902", "EXTRACTSCAN": "24363", "SCANS": "24363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-3910000000-d87c865af2a740ac6089"}, "peaks": [[59.0154, 921.0], [122.061096, 442.0], [156.101105, 999.0], [164.070206, 768.0], [184.131699, 271.0], [210.114197, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 258.1831 Da; putative annotation: N/A; putative formula: C14H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:9578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345903", "EXTRACTSCAN": "24364", "SCANS": "24364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9603000000-8c1dd99224314ba68fec"}, "peaks": [[50.484901, 241.0], [51.427399, 245.0], [52.981499, 260.0], [53.683998, 294.0], [56.739201, 231.0], [59.013199, 299.0], [59.7673, 284.0], [60.298, 248.0], [60.5382, 236.0], [60.676498, 282.0], [63.523201, 271.0], [68.103401, 246.0], [71.013298, 572.0], [72.966797, 317.0], [74.560303, 284.0], [75.1465, 275.0], [85.029099, 392.0], [89.0242, 434.0], [89.723701, 356.0], [90.4067, 304.0], [91.263901, 281.0], [101.0243, 835.0], [101.060501, 359.0], [103.039902, 439.0], [107.554901, 330.0], [113.0243, 412.0], [120.0485, 307.0], [128.212204, 345.0], [136.3526, 280.0], [138.2659, 334.0], [161.045593, 360.0], [176.883896, 333.0], [256.387299, 309.0], [280.668488, 311.0], [300.016907, 322.0], [300.998413, 553.0], [380.917297, 349.0], [387.617706, 333.0], [391.233795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 262.0486 Da; putative annotation: N/A; putative formula: C14H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_047:scan:1665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345904", "EXTRACTSCAN": "24365", "SCANS": "24365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pia-9620000000-b578f0a31958e95c9dce"}, "peaks": [[51.017101, 226.0], [57.033298, 358.0], [58.7113, 189.0], [59.0126, 999.0], [69.033798, 229.0], [71.013, 278.0], [72.991798, 750.0], [73.027901, 373.0], [75.007599, 202.0], [81.034203, 179.0], [83.048798, 347.0], [85.028099, 369.0], [87.007301, 662.0], [87.043701, 228.0], [95.049202, 276.0], [97.028099, 342.0], [97.065201, 251.0], [99.0065, 333.0], [99.043602, 367.0], [101.0233, 341.0], [109.0644, 228.0], [111.007599, 265.0], [111.042801, 252.0], [113.022598, 244.0], [113.893997, 185.0], [116.926804, 470.0], [125.023003, 227.0], [125.060097, 204.0], [135.080597, 313.0], [147.078995, 257.0], [163.077896, 220.0], [175.109894, 267.0], [177.0495, 223.0], [177.122894, 187.0], [183.116699, 231.0], [187.075806, 222.0], [189.088898, 265.0], [199.109207, 196.0], [201.090393, 216.0], [201.126404, 703.0], [205.086105, 185.0], [219.139893, 233.0], [227.147202, 206.0], [245.115906, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-D-Xylobiose (delta mass: 172.0894 Da; putative annotation: N/A; putative formula: C5H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345905", "EXTRACTSCAN": "24366", "SCANS": "24366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l6r-8940200000-8b353289da0b6d68e909"}, "peaks": [[57.0336, 294.0], [59.012798, 509.0], [71.012802, 285.0], [72.992302, 556.0], [73.028503, 640.0], [75.007797, 379.0], [81.033501, 217.0], [85.028603, 250.0], [87.007698, 597.0], [97.028801, 308.0], [97.0644, 201.0], [99.007698, 273.0], [99.044296, 308.0], [101.023598, 192.0], [107.0494, 210.0], [109.028603, 264.0], [113.023499, 349.0], [115.039497, 290.0], [121.064796, 274.0], [123.044296, 313.0], [125.023903, 242.0], [125.060204, 267.0], [127.039803, 195.0], [137.060394, 222.0], [149.060303, 219.0], [151.039093, 239.0], [153.054504, 262.0], [161.059601, 225.0], [161.096497, 232.0], [165.055099, 196.0], [175.076294, 250.0], [175.111801, 201.0], [187.076996, 218.0], [189.091202, 202.0], [193.086197, 220.0], [201.091995, 202.0], [203.107803, 203.0], [213.092697, 201.0], [215.107101, 215.0], [219.676102, 372.0], [219.702103, 493.0], [229.123093, 285.0], [245.118195, 196.0], [261.113892, 208.0], [291.12619, 218.0], [303.154388, 193.0], [315.125488, 215.0], [407.171509, 439.0], [421.150696, 250.0], [453.151794, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 260.105 Da; putative annotation: N/A; putative formula: C15H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345906", "EXTRACTSCAN": "24367", "SCANS": "24367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-8941000000-32542bcfc79922ceb3ee"}, "peaks": [[57.033699, 394.0], [59.012901, 803.0], [69.033699, 387.0], [71.0131, 259.0], [72.992104, 751.0], [73.028503, 999.0], [75.008003, 539.0], [83.049301, 320.0], [85.028503, 337.0], [87.007797, 650.0], [95.049599, 384.0], [97.028603, 441.0], [99.044197, 489.0], [101.023201, 407.0], [107.0495, 266.0], [109.028603, 269.0], [110.0242, 292.0], [111.044197, 386.0], [113.023499, 374.0], [115.039001, 343.0], [116.9272, 259.0], [121.065102, 332.0], [123.044296, 349.0], [125.023697, 513.0], [127.039101, 347.0], [137.060104, 569.0], [149.060104, 444.0], [151.076096, 302.0], [153.055695, 315.0], [157.065704, 259.0], [161.060699, 263.0], [165.055099, 322.0], [173.060501, 265.0], [175.075897, 377.0], [179.070602, 308.0], [201.091995, 258.0], [213.091599, 322.0], [215.106995, 419.0], [220.588394, 621.0], [220.6147, 370.0], [227.107605, 268.0], [235.098404, 270.0], [245.118896, 368.0], [257.119202, 400.0], [259.09671, 309.0], [315.124115, 384.0], [333.135315, 319.0], [377.128815, 525.0], [409.152008, 324.0], [421.116089, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 86.0001 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:8427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345907", "EXTRACTSCAN": "24368", "SCANS": "24368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-2790000000-a7461c12e16dc4ed6177"}, "peaks": [[51.206299, 83.0], [59.012798, 248.0], [71.013, 227.0], [85.028603, 161.0], [97.6632, 90.0], [100.075104, 113.0], [101.023598, 208.0], [113.022903, 141.0], [130.086304, 185.0], [130.536896, 87.0], [131.089996, 159.0], [147.044205, 124.0], [149.955002, 76.0], [163.060501, 621.0], [164.071198, 240.0], [165.074707, 560.0], [177.055496, 103.0], [189.056198, 113.0], [205.088593, 108.0], [234.053894, 143.0], [234.079407, 999.0], [248.973694, 402.0], [249.040405, 354.0], [249.076996, 396.0], [249.1026, 177.0], [249.130493, 661.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 315.8757 Da; putative annotation: N/A; putative formula: C6H8N2O-1S7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.937000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-MS-13-Neg_01_5827:scan:2987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345908", "EXTRACTSCAN": "24369", "SCANS": "24369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-0920300000-b20dbe0abaac907548df"}, "peaks": [[101.024399, 758.0], [103.038101, 295.0], [113.024002, 329.0], [113.3657, 92.0], [115.039597, 211.0], [118.994202, 126.0], [119.034897, 203.0], [119.122902, 130.0], [125.0979, 260.0], [131.034607, 276.0], [143.033905, 272.0], [143.353394, 88.0], [145.051895, 142.0], [152.995697, 195.0], [163.059097, 513.0], [179.055893, 161.0], [183.139404, 157.0], [186.2099, 103.0], [196.963699, 80.0], [205.071106, 704.0], [243.115906, 130.0], [247.071793, 199.0], [260.352295, 92.0], [287.885193, 153.0], [290.94751, 184.0], [335.214996, 188.0], [384.934113, 161.0], [435.226196, 999.0], [436.231506, 172.0], [437.019989, 119.0], [437.369293, 145.0], [437.613892, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norphenylephrine (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:3304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345909", "EXTRACTSCAN": "24370", "SCANS": "24370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0920000000-6b84188479dca5317955"}, "peaks": [[98.025002, 55.0], [103.758904, 41.0], [108.045799, 69.0], [108.625702, 43.0], [109.065697, 84.0], [115.076103, 173.0], [116.719902, 44.0], [122.0606, 87.0], [124.040604, 47.0], [124.076698, 186.0], [126.092499, 50.0], [128.035202, 292.0], [131.536804, 43.0], [140.557693, 42.0], [152.071594, 999.0], [152.106995, 46.0], [168.066803, 51.0], [170.027893, 47.0], [170.082199, 129.0], [170.118103, 61.0], [171.065994, 87.0], [196.061707, 219.0], [206.530304, 41.0], [214.072098, 681.0], [214.1091, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 432.1778 Da; putative annotation: N/A; putative formula: C15H32N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:8340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345910", "EXTRACTSCAN": "24371", "SCANS": "24371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9821100000-9cba3a1db9c7132d15aa"}, "peaks": [[51.655602, 112.0], [55.8386, 119.0], [59.010101, 107.0], [59.013199, 819.0], [60.345402, 114.0], [60.490799, 130.0], [60.518501, 110.0], [62.686001, 113.0], [70.041901, 153.0], [71.013298, 504.0], [73.028999, 338.0], [77.191803, 142.0], [82.926498, 146.0], [83.013397, 145.0], [85.029099, 178.0], [87.026398, 166.0], [89.024101, 262.0], [90.700104, 129.0], [91.096199, 127.0], [100.734802, 147.0], [101.0242, 508.0], [102.846603, 135.0], [107.050499, 130.0], [108.002701, 122.0], [112.283699, 121.0], [112.985497, 324.0], [113.024399, 206.0], [114.318901, 151.0], [125.0242, 425.0], [137.024902, 145.0], [153.426193, 157.0], [169.014206, 999.0], [174.325699, 136.0], [217.086899, 276.0], [239.190994, 143.0], [247.023697, 162.0], [279.229797, 154.0], [282.089813, 154.0], [286.974213, 156.0], [300.99881, 179.0], [313.456512, 145.0], [329.140106, 189.0], [481.701202, 146.0], [491.191193, 384.0], [503.191986, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 146.0657 Da; putative annotation: N/A; putative formula: C10H11O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345911", "EXTRACTSCAN": "24372", "SCANS": "24372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4r-9520000000-4a92fa6569d1a89f211e"}, "peaks": [[57.033699, 288.0], [59.012901, 634.0], [69.0336, 285.0], [69.869301, 159.0], [71.012901, 639.0], [71.6194, 153.0], [72.992203, 460.0], [73.028603, 999.0], [75.007698, 391.0], [77.038803, 208.0], [82.188698, 188.0], [83.012497, 212.0], [85.028397, 678.0], [87.007698, 448.0], [87.043999, 380.0], [88.271698, 156.0], [95.012497, 168.0], [95.049301, 204.0], [97.028297, 369.0], [99.007797, 302.0], [99.044296, 227.0], [101.023102, 549.0], [109.028397, 329.0], [111.007103, 189.0], [111.044296, 336.0], [113.023598, 188.0], [113.059898, 256.0], [115.038803, 190.0], [123.043999, 280.0], [125.059502, 307.0], [127.039398, 213.0], [129.018295, 177.0], [137.059906, 355.0], [139.039597, 223.0], [149.060394, 272.0], [162.839096, 206.0], [163.075394, 221.0], [191.070602, 260.0], [207.1026, 201.0], [218.6539, 965.0], [218.681595, 934.0], [289.146698, 176.0], [303.153412, 363.0], [384.143097, 193.0], [467.188904, 193.0], [503.202209, 612.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 116.9922 Da; putative annotation: N/A; putative formula: H-1N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC02:scan:27506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345912", "EXTRACTSCAN": "24373", "SCANS": "24373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0196000000-65a5600657574e1ee07a"}, "peaks": [[184.017303, 166.0], [185.007996, 143.0], [198.035507, 210.0], [199.029602, 299.0], [199.031799, 359.0], [200.185699, 71.0], [202.026794, 159.0], [211.030396, 238.0], [224.002808, 149.0], [225.0457, 180.0], [225.052795, 145.0], [227.054901, 349.0], [227.061996, 125.0], [227.061996, 178.0], [227.064407, 149.0], [228.054398, 190.0], [228.068802, 159.0], [229.029694, 155.0], [229.041702, 121.0], [253.043396, 127.0], [271.030792, 101.0], [271.030792, 198.0], [271.043915, 180.0], [271.046509, 165.0], [271.049103, 97.0], [271.051697, 163.0], [271.051697, 196.0], [271.051697, 266.0], [271.051697, 404.0], [271.054413, 123.0], [271.054413, 172.0], [271.054413, 252.0], [271.693115, 61.0], [272.059906, 109.0], [272.059906, 155.0], [273.15921, 63.0], [297.010803, 210.0], [315.012909, 184.0], [315.0242, 289.0], [315.027008, 236.0], [315.0354, 206.0], [315.0383, 176.0], [315.041107, 117.0], [315.041107, 168.0], [315.041107, 228.0], [315.041107, 299.0], [315.041107, 999.0], [315.043915, 353.0], [315.043915, 430.0], [315.046692, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 128.0556 Da; putative annotation: N/A; putative formula: CH4N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_13_T10_NEG:scan:4894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345913", "EXTRACTSCAN": "24374", "SCANS": "24374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-e4ed615e319706b2c905"}, "peaks": [[59.012402, 169.0], [59.012901, 222.0], [59.013302, 216.0], [59.013699, 153.0], [71.012299, 208.0], [71.012901, 365.0], [71.013397, 488.0], [71.014, 394.0], [71.014603, 229.0], [72.991997, 148.0], [72.992599, 207.0], [72.993202, 203.0], [72.993797, 142.0], [75.007004, 138.0], [75.007599, 331.0], [75.008202, 450.0], [75.008797, 378.0], [75.009399, 226.0], [88.037903, 135.0], [88.038696, 455.0], [88.039497, 795.0], [88.040298, 999.0], [88.0411, 736.0], [88.041801, 407.0], [89.022301, 135.0], [89.023102, 288.0], [89.023903, 449.0], [89.024696, 437.0], [89.025497, 266.0], [111.042503, 201.0], [111.043602, 388.0], [111.044701, 556.0], [111.045799, 475.0], [111.046898, 280.0], [116.933197, 144.0], [116.934402, 171.0], [116.9356, 136.0], [128.031296, 139.0], [128.0327, 349.0], [128.033997, 578.0], [128.0354, 641.0], [128.036804, 438.0], [128.038193, 225.0], [129.055496, 155.0], [199.0728, 137.0], [217.027206, 159.0], [217.030197, 312.0], [217.033203, 468.0], [217.036301, 438.0], [217.039307, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 328.2985 Da; putative annotation: N/A; putative formula: C21H36N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345914", "EXTRACTSCAN": "24375", "SCANS": "24375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4900020000-7db8fab7b0f728d46c20"}, "peaks": [[55.017502, 31.0], [57.0331, 42.0], [57.927299, 38.0], [59.012501, 280.0], [63.022598, 105.0], [64.025803, 29.0], [65.001999, 76.0], [71.008499, 16.0], [71.012398, 242.0], [72.991501, 17.0], [73.028099, 45.0], [78.957603, 33.0], [81.033203, 77.0], [82.036301, 15.0], [83.012299, 49.0], [85.028198, 84.0], [87.007401, 14.0], [89.023102, 81.0], [95.012299, 19.0], [101.023003, 139.0], [105.033096, 36.0], [106.0364, 21.0], [107.012199, 25.0], [108.020203, 24.0], [109.027901, 22.0], [111.007301, 16.0], [113.023003, 77.0], [119.033501, 40.0], [119.0485, 18.0], [123.0438, 15.0], [147.043793, 29.0], [149.022995, 52.0], [150.026398, 25.0], [152.009506, 17.0], [161.044296, 17.0], [163.074997, 17.0], [191.033798, 999.0], [191.051804, 17.0], [192.037201, 619.0], [192.054901, 18.0], [193.038895, 408.0], [193.087601, 15.0], [201.148407, 31.0], [205.048904, 17.0], [233.045197, 19.0], [359.279999, 231.0], [477.115814, 16.0], [477.178894, 14.0], [521.213928, 65.0], [521.33313, 676.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1028.256 Da; putative annotation: N/A; putative formula: C46H53N4O17PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1189.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B5:scan:182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345915", "EXTRACTSCAN": "24376", "SCANS": "24376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mr-9820000000-94e08922e0d9223948e5"}, "peaks": [[57.283199, 200.0], [62.621101, 222.0], [71.014198, 832.0], [72.9935, 304.0], [73.029701, 236.0], [78.959503, 265.0], [83.014397, 314.0], [85.029999, 594.0], [87.009499, 611.0], [89.025398, 242.0], [97.0298, 201.0], [101.024803, 263.0], [112.040901, 218.0], [113.024902, 999.0], [125.025299, 642.0], [126.056396, 241.0], [142.0522, 256.0], [143.035599, 226.0], [154.051895, 386.0], [161.046707, 449.0], [201.952698, 173.0], [233.518402, 194.0], [242.869202, 186.0], [262.095612, 192.0], [270.526703, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 618.2757 Da; putative annotation: N/A; putative formula: C27H46N4O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.337000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345916", "EXTRACTSCAN": "24377", "SCANS": "24377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q5i-5931000000-05162ceebb49dcdd5066"}, "peaks": [[55.017899, 236.0], [67.285103, 170.0], [69.880402, 160.0], [71.012901, 407.0], [80.932602, 180.0], [83.012802, 883.0], [85.028099, 170.0], [93.041801, 166.0], [97.027901, 176.0], [99.008003, 211.0], [100.789101, 163.0], [101.023499, 686.0], [113.023399, 454.0], [117.054604, 649.0], [125.023804, 429.0], [141.055099, 468.0], [145.050293, 323.0], [155.199799, 190.0], [159.065903, 999.0], [192.082596, 209.0], [210.752899, 209.0], [219.0867, 249.0], [220.493195, 636.0], [279.106995, 545.0], [337.149902, 607.0], [363.453796, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 57.7851 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.889000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096961_n:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345917", "EXTRACTSCAN": "24378", "SCANS": "24378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9351000000-72ea7729a3d50064fb78"}, "peaks": [[53.3764, 57.0], [54.401501, 68.0], [57.41, 66.0], [59.012299, 184.0], [59.352901, 58.0], [61.9869, 64.0], [67.225098, 62.0], [71.012199, 214.0], [71.427696, 65.0], [72.991402, 193.0], [75.007202, 222.0], [82.746101, 67.0], [85.028297, 90.0], [85.121201, 77.0], [87.007401, 106.0], [89.022903, 221.0], [92.926598, 999.0], [94.923599, 966.0], [96.920601, 288.0], [96.958397, 144.0], [101.023102, 147.0], [105.018204, 113.0], [113.023003, 174.0], [119.033798, 111.0], [119.945602, 84.0], [129.017899, 87.0], [131.033997, 83.0], [150.885406, 103.0], [152.882294, 123.0], [162.295395, 70.0], [167.019897, 203.0], [176.899994, 126.0], [178.8974, 200.0], [179.054993, 105.0], [195.050598, 76.0], [210.843201, 96.0], [212.864197, 158.0], [214.860901, 194.0], [222.894196, 120.0], [228.843506, 307.0], [230.839798, 284.0], [236.855896, 476.0], [238.853302, 196.0], [260.882904, 261.0], [272.82251, 100.0], [288.799103, 200.0], [294.817291, 84.0], [296.81311, 219.0], [320.836487, 80.0], [357.104401, 741.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 150.0315 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345918", "EXTRACTSCAN": "24379", "SCANS": "24379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-9853000000-75076e8fc2d030e464bd"}, "peaks": [[53.900101, 57.0], [55.871899, 56.0], [58.868999, 54.0], [59.013, 443.0], [61.0285, 84.0], [67.017998, 60.0], [71.013496, 111.0], [72.992401, 999.0], [72.996201, 99.0], [75.008202, 106.0], [83.013397, 95.0], [87.0084, 136.0], [99.008797, 87.0], [101.024101, 104.0], [108.021202, 160.0], [115.003899, 158.0], [132.842194, 72.0], [135.029694, 192.0], [135.045303, 120.0], [137.024597, 81.0], [151.039703, 347.0], [163.039993, 149.0], [173.311401, 70.0], [175.024597, 344.0], [176.047607, 74.0], [178.063705, 154.0], [179.0345, 119.0], [191.071396, 96.0], [207.029907, 82.0], [217.071198, 503.0], [221.0439, 82.0], [223.025101, 161.0], [225.040894, 164.0], [237.076797, 106.0], [253.035004, 92.0], [259.523804, 80.0], [283.267914, 69.0], [343.0672, 158.0], [343.140106, 688.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 248.1054 Da; putative annotation: N/A; putative formula: C7H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345919", "EXTRACTSCAN": "24380", "SCANS": "24380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9820100000-69e542458b2de19fe008"}, "peaks": [[57.0336, 256.0], [59.013, 823.0], [69.0336, 250.0], [71.012901, 454.0], [72.992104, 999.0], [73.028603, 957.0], [75.007797, 525.0], [81.033501, 309.0], [83.012604, 299.0], [83.0494, 217.0], [85.028603, 536.0], [87.007896, 782.0], [87.043999, 329.0], [95.049004, 234.0], [97.028603, 392.0], [99.008003, 429.0], [99.044197, 330.0], [101.0233, 442.0], [103.002502, 241.0], [107.0494, 363.0], [109.028397, 230.0], [111.007797, 263.0], [111.043999, 359.0], [113.023499, 346.0], [115.039398, 253.0], [115.919701, 237.0], [123.044296, 489.0], [125.023598, 311.0], [125.059998, 293.0], [127.039101, 318.0], [129.018402, 204.0], [137.059906, 262.0], [143.034103, 203.0], [149.060303, 260.0], [151.0755, 255.0], [153.054794, 293.0], [160.841507, 241.0], [161.096695, 207.0], [165.054993, 280.0], [177.055496, 242.0], [177.091202, 212.0], [179.070694, 226.0], [191.070602, 250.0], [218.922195, 239.0], [218.9478, 881.0], [231.104202, 235.0], [247.098694, 205.0], [263.092896, 219.0], [273.113495, 219.0], [485.182495, 962.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 304.1318 Da; putative annotation: N/A; putative formula: C17H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345920", "EXTRACTSCAN": "24381", "SCANS": "24381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bj-8940100000-a58869e2bd3c12d4e86c"}, "peaks": [[55.0182, 162.0], [57.0336, 278.0], [59.012901, 444.0], [71.012901, 265.0], [72.992203, 465.0], [73.028603, 569.0], [75.007896, 268.0], [81.033798, 174.0], [83.012802, 202.0], [85.028503, 305.0], [87.008003, 435.0], [87.044296, 175.0], [97.028297, 331.0], [99.008202, 141.0], [99.044197, 304.0], [101.023598, 294.0], [107.0494, 253.0], [109.028702, 275.0], [109.0653, 142.0], [113.023399, 148.0], [121.064903, 199.0], [123.044502, 356.0], [125.023399, 241.0], [125.060402, 164.0], [135.044403, 179.0], [135.080994, 156.0], [137.060104, 342.0], [139.039703, 235.0], [139.076599, 193.0], [149.060196, 223.0], [151.075897, 199.0], [153.056107, 157.0], [161.060303, 143.0], [167.071396, 167.0], [173.060196, 179.0], [179.071198, 240.0], [183.065704, 174.0], [187.076202, 168.0], [218.801193, 426.0], [218.827194, 999.0], [227.108093, 143.0], [245.120499, 158.0], [257.118713, 229.0], [275.092712, 166.0], [275.229401, 152.0], [287.132202, 177.0], [303.130096, 250.0], [303.16449, 249.0], [449.182404, 300.0], [495.180695, 446.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyldopa (delta mass: 69.0154 Da; putative annotation: N/A; putative formula: C3H4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:7_Schmitt_Kopplin_A15M_Neg_MS2_1_28_07_2021:scan:705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345921", "EXTRACTSCAN": "24382", "SCANS": "24382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-2950000000-4195064997dab985a787"}, "peaks": [[75.008598, 999.0], [79.9571, 276.0], [79.958, 276.0], [135.0457, 149.0], [135.054001, 149.0], [135.091995, 149.0], [136.990295, 149.0], [138.021698, 149.0], [138.054092, 149.0], [138.988495, 149.0], [141.054398, 149.0], [145.0784, 149.0], [147.092407, 149.0], [148.014603, 149.0], [148.072906, 149.0], [149.050507, 149.0], [149.056702, 149.0], [149.060501, 149.0], [149.061707, 149.0], [149.063004, 149.0], [149.095398, 149.0], [149.0979, 149.0], [149.102798, 149.0], [151.078003, 149.0], [155.042007, 149.0], [155.057205, 149.0], [156.056305, 149.0], [158.0383, 149.0], [159.046997, 149.0], [159.048203, 149.0], [159.0495, 149.0], [160.113007, 149.0], [161.055603, 149.0], [161.0634, 149.0], [161.0802, 149.0], [161.082794, 149.0], [162.067307, 149.0], [192.071594, 276.0], [199.093903, 276.0], [217.092102, 276.0], [217.093597, 276.0], [217.095093, 276.0], [219.989899, 276.0], [235.062607, 276.0], [235.103302, 276.0], [235.1064, 276.0], [279.086792, 276.0], [279.091888, 425.0], [279.095306, 276.0], [279.134491, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 11.8847 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.930000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220913_ACN_6:scan:2279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345922", "EXTRACTSCAN": "24383", "SCANS": "24383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mr-9700000000-66b5fa3f23a48e4f0eb2"}, "peaks": [[58.254002, 173.0], [59.013302, 626.0], [64.909897, 188.0], [66.129601, 149.0], [68.217598, 170.0], [71.013397, 542.0], [73.029099, 752.0], [85.029503, 745.0], [87.8964, 179.0], [89.0243, 384.0], [116.928398, 999.0], [123.395599, 185.0], [131.035095, 423.0], [142.924606, 268.0], [160.891602, 364.0], [160.9319, 717.0], [161.046799, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B3:scan:364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345923", "EXTRACTSCAN": "24384", "SCANS": "24384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9330000000-65101c8801a92292f86a"}, "peaks": [[52.932899, 274.0], [57.033798, 314.0], [57.867699, 263.0], [59.0131, 999.0], [71.013397, 319.0], [71.049599, 352.0], [73.0289, 719.0], [85.028999, 366.0], [85.678596, 385.0], [97.029602, 461.0], [97.592003, 312.0], [99.045097, 363.0], [111.0811, 468.0], [125.060898, 399.0], [153.092194, 547.0], [172.921997, 548.0], [215.093704, 977.0], [215.129303, 974.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Asp (delta mass: 97.0165 Da; putative annotation: N/A; putative formula: C4H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2553:scan:3681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345924", "EXTRACTSCAN": "24385", "SCANS": "24385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-2942000000-9d1d882fb0ff28561a55"}, "peaks": [[70.032997, 225.0], [71.018402, 20.0], [88.0411, 263.0], [96.008003, 367.0], [113.036102, 547.0], [114.019699, 187.0], [115.002701, 176.0], [124.040497, 104.0], [131.046204, 241.0], [132.030106, 999.0], [141.0634, 56.0], [142.050797, 404.0], [168.029907, 334.0], [185.051193, 95.0], [193.025299, 130.0], [210.050995, 559.0], [210.087402, 237.0], [212.020706, 698.0], [230.032501, 319.0], [326.066193, 655.0], [326.099396, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 628.5442 Da; putative annotation: N/A; putative formula: C42H76O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.567000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:7132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345925", "EXTRACTSCAN": "24386", "SCANS": "24386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-2294000000-c63aed6cd924ca0a2d9e"}, "peaks": [[70.704803, 31.0], [78.957397, 313.0], [79.281303, 28.0], [79.7285, 36.0], [84.707199, 34.0], [94.923798, 44.0], [96.9683, 50.0], [124.829002, 37.0], [136.1539, 48.0], [148.421005, 34.0], [152.995102, 479.0], [183.609695, 35.0], [223.001099, 192.0], [241.011902, 700.0], [251.201096, 51.0], [259.022614, 70.0], [275.201904, 36.0], [279.232391, 999.0], [281.248291, 273.0], [307.264008, 368.0], [309.27951, 714.0], [447.077698, 33.0], [493.865112, 37.0], [582.940491, 35.0], [636.911926, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 894.5183 Da; putative annotation: N/A; putative formula: C57H70N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1075.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345926", "EXTRACTSCAN": "24387", "SCANS": "24387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6910120000-e4e340780c56e1ef31a8"}, "peaks": [[52.126202, 73.0], [52.202999, 63.0], [59.0131, 533.0], [59.7822, 84.0], [61.972801, 75.0], [65.926903, 92.0], [71.013298, 216.0], [71.045303, 71.0], [71.9478, 74.0], [73.0289, 217.0], [78.004402, 72.0], [85.029198, 252.0], [86.000603, 112.0], [87.008102, 241.0], [87.044899, 103.0], [88.110001, 88.0], [89.024101, 135.0], [96.084602, 80.0], [101.0243, 157.0], [104.289902, 84.0], [108.313904, 100.0], [113.024902, 97.0], [113.060799, 561.0], [115.0401, 236.0], [118.415802, 80.0], [131.035202, 261.0], [141.091904, 726.0], [143.034897, 348.0], [145.050598, 168.0], [160.069702, 106.0], [163.061707, 359.0], [169.123199, 348.0], [172.078796, 92.0], [180.275894, 89.0], [202.996094, 103.0], [205.071899, 454.0], [274.833099, 93.0], [283.191193, 140.0], [423.186707, 312.0], [451.217194, 344.0], [593.315613, 999.0], [877.54303, 102.0], [934.317688, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 508.2704 Da; putative annotation: N/A; putative formula: C26H41N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:9116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345927", "EXTRACTSCAN": "24388", "SCANS": "24388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-0000094000-3d6e179ff524218b15fe"}, "peaks": [[115.089401, 21.0], [141.066193, 10.0], [163.082703, 19.0], [180.067093, 85.0], [235.143906, 26.0], [279.13739, 15.0], [295.824707, 29.0], [316.214691, 12.0], [334.212097, 90.0], [416.22879, 13.0], [419.22229, 13.0], [481.282593, 30.0], [481.302002, 57.0], [510.261688, 89.0], [523.593811, 35.0], [525.275818, 999.0], [537.276184, 47.0], [537.299683, 15.0], [567.292419, 100.0], [597.249512, 16.0], [597.30127, 782.0], [609.303528, 106.0], [627.319519, 22.0], [643.357422, 17.0], [651.201477, 11.0], [651.31427, 14.0], [669.315308, 92.0], [687.126099, 17.0], [687.242615, 11.0], [687.330872, 743.0], [687.407288, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 176.0842 Da; putative annotation: N/A; putative formula: C11H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S13_neg_2:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345928", "EXTRACTSCAN": "24389", "SCANS": "24389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-5912000000-ab75c20301a31204d530"}, "peaks": [[50.252998, 273.0], [55.6483, 274.0], [57.033501, 483.0], [59.012901, 912.0], [71.012802, 673.0], [71.048798, 328.0], [72.992302, 621.0], [77.524498, 306.0], [85.028503, 800.0], [87.007797, 999.0], [95.049301, 591.0], [97.028503, 512.0], [99.044098, 724.0], [101.023697, 408.0], [109.1408, 344.0], [109.5634, 313.0], [111.044098, 542.0], [112.219398, 302.0], [113.023598, 670.0], [113.059898, 416.0], [113.765701, 324.0], [117.307602, 273.0], [117.519402, 303.0], [121.0644, 346.0], [122.864601, 338.0], [123.044601, 730.0], [125.023697, 432.0], [125.060303, 699.0], [127.039398, 455.0], [135.080307, 316.0], [137.059906, 557.0], [139.039703, 702.0], [141.055695, 408.0], [149.060501, 466.0], [163.075699, 579.0], [177.091995, 481.0], [179.069901, 503.0], [193.086899, 441.0], [205.087601, 485.0], [243.104507, 462.0], [249.112595, 389.0], [323.115295, 716.0], [369.115906, 977.0], [369.157288, 937.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 122.0293 Da; putative annotation: N/A; putative formula: C7H7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345929", "EXTRACTSCAN": "24390", "SCANS": "24390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-22e9af4fb50cf02706e7"}, "peaks": [[121.029404, 999.0], [122.0327, 607.0], [123.032997, 11.0], [156.987396, 22.0], [157.990799, 13.0], [275.036591, 24.0], [276.04361, 15.0], [332.106415, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglucosaminylasparagine (delta mass: 97.9781 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345930", "EXTRACTSCAN": "24391", "SCANS": "24391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-9400000000-55b218b3942f4c0c723d"}, "peaks": [[55.352501, 88.0], [56.003502, 93.0], [62.969002, 89.0], [67.030403, 83.0], [78.959198, 999.0], [91.725403, 86.0], [91.9953, 124.0], [93.046204, 103.0], [96.009499, 495.0], [99.056801, 141.0], [113.036797, 860.0], [137.036301, 92.0], [153.217499, 102.0], [196.073593, 134.0], [214.083603, 162.0], [316.117096, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 160.0368 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:5497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345931", "EXTRACTSCAN": "24392", "SCANS": "24392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0jfr-2902100000-2fdf878e03a5e17d3d8e"}, "peaks": [[71.008904, 333.0], [73.022102, 333.0], [81.0382, 285.0], [85.032303, 285.0], [89.027, 333.0], [95.005203, 285.0], [96.040802, 285.0], [99.036102, 285.0], [101.025002, 666.0], [108.003899, 285.0], [112.677498, 285.0], [113.0224, 666.0], [118.342903, 285.0], [119.030296, 999.0], [119.2267, 285.0], [125.016197, 333.0], [129.034607, 285.0], [131.028198, 285.0], [133.048492, 285.0], [143.030106, 285.0], [146.962906, 285.0], [149.043701, 333.0], [157.010803, 285.0], [159.014099, 285.0], [161.042694, 666.0], [164.036697, 285.0], [171.575195, 333.0], [177.037506, 285.0], [179.051605, 999.0], [181.042999, 285.0], [184.062195, 285.0], [220.068207, 333.0], [221.072205, 333.0], [243.042496, 333.0], [329.2789, 285.0], [330.133789, 285.0], [341.11969, 285.0], [343.999207, 285.0], [345.115814, 285.0], [349.061493, 285.0], [367.101898, 285.0], [394.151886, 285.0], [438.253601, 285.0], [441.04129, 285.0], [458.037292, 285.0], [460.286896, 285.0], [465.099609, 285.0], [468.90509, 285.0], [500.950989, 285.0], [501.202698, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345932", "EXTRACTSCAN": "24393", "SCANS": "24393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7944000000-e1a6f25feeabbccb245e"}, "peaks": [[50.768398, 93.0], [53.575699, 97.0], [57.033501, 138.0], [59.012798, 243.0], [64.8311, 114.0], [71.012703, 327.0], [71.366501, 109.0], [72.991997, 494.0], [73.028702, 270.0], [81.656502, 108.0], [85.028198, 181.0], [87.007599, 268.0], [87.044197, 152.0], [95.049004, 172.0], [97.028099, 204.0], [97.064903, 130.0], [99.0438, 165.0], [109.0289, 120.0], [109.064499, 155.0], [111.043999, 232.0], [111.0802, 146.0], [113.023598, 124.0], [115.0392, 135.0], [121.065201, 131.0], [123.043999, 256.0], [123.080299, 176.0], [125.059898, 303.0], [135.081299, 218.0], [139.039902, 125.0], [141.019196, 122.0], [151.075195, 129.0], [153.054703, 175.0], [157.075897, 120.0], [163.075699, 160.0], [165.091202, 199.0], [177.091003, 351.0], [181.085907, 136.0], [195.101807, 315.0], [197.082794, 112.0], [219.626999, 359.0], [219.653702, 392.0], [231.686203, 136.0], [239.091599, 296.0], [257.102509, 324.0], [264.854401, 128.0], [283.082214, 252.0], [283.119385, 108.0], [301.091888, 999.0], [301.129486, 854.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 134.036 Da; putative annotation: 3-Methoxybenzoic acid; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345933", "EXTRACTSCAN": "24394", "SCANS": "24394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-3910000000-30b164c1eb0b83ca3ac1"}, "peaks": [[52.264999, 31.0], [52.675999, 31.0], [59.012501, 202.0], [71.012299, 143.0], [72.9916, 48.0], [85.027901, 69.0], [89.022903, 160.0], [91.801399, 107.0], [93.033096, 216.0], [101.0168, 35.0], [101.023003, 166.0], [113.023102, 111.0], [116.9272, 35.0], [119.033798, 44.0], [121.708397, 35.0], [123.043999, 87.0], [137.023193, 881.0], [146.930206, 40.0], [147.231995, 40.0], [149.0242, 53.0], [151.038803, 999.0], [161.023102, 104.0], [175.491898, 34.0], [179.034103, 80.0], [184.999496, 39.0], [197.0448, 34.0], [198.719299, 36.0], [240.041, 80.0], [253.049698, 87.0], [253.072006, 145.0], [281.044098, 49.0], [284.029999, 40.0], [295.082794, 145.0], [307.612488, 37.0], [313.092194, 220.0], [342.634705, 34.0], [475.141388, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 102.0314 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:1179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345934", "EXTRACTSCAN": "24395", "SCANS": "24395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9420000000-6ee0727fd1ad09e41c01"}, "peaks": [[55.0191, 54.0], [57.0331, 62.0], [59.014801, 999.0], [71.015503, 107.0], [85.029099, 67.0], [86.002098, 51.0], [87.008797, 136.0], [92.024597, 17.0], [97.030098, 143.0], [101.0233, 280.0], [113.023102, 58.0], [126.002296, 20.0], [131.070602, 31.0], [145.050201, 186.0], [155.086502, 91.0], [161.045502, 185.0], [205.057693, 26.0], [235.082901, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 96.021 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345935", "EXTRACTSCAN": "24396", "SCANS": "24396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9320000000-c9c6b521f900d05ed5e6"}, "peaks": [[50.212002, 206.0], [58.233601, 177.0], [59.012798, 621.0], [59.046299, 187.0], [61.987202, 556.0], [63.1008, 200.0], [64.939697, 191.0], [71.012703, 302.0], [72.363998, 177.0], [84.259201, 172.0], [84.271301, 194.0], [87.007599, 700.0], [89.023399, 371.0], [95.165802, 176.0], [99.0075, 582.0], [113.023399, 435.0], [125.023598, 295.0], [160.059494, 214.0], [171.1716, 162.0], [173.923096, 194.0], [179.946701, 192.0], [182.597794, 192.0], [187.023499, 315.0], [275.075287, 999.0], [275.132385, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 417.331 Da; putative annotation: N/A; putative formula: C20H43N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_PLANK_NEG:scan:6486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345936", "EXTRACTSCAN": "24397", "SCANS": "24397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0200090000-18960fab20e68f280e12"}, "peaks": [[51.916599, 39.0], [60.3745, 64.0], [76.107498, 43.0], [111.008904, 135.0], [124.016403, 72.0], [152.011902, 260.0], [187.098206, 84.0], [201.915894, 54.0], [204.428497, 42.0], [235.208099, 41.0], [363.087402, 44.0], [398.428406, 46.0], [500.265411, 64.0], [525.357971, 51.0], [541.207581, 133.0], [543.367981, 999.0], [587.218689, 443.0], [587.35968, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 118.0272 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:5051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345937", "EXTRACTSCAN": "24398", "SCANS": "24398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lia-3920000000-372590b7054074a3ac2e"}, "peaks": [[59.016399, 999.0], [71.011902, 856.0], [75.001801, 999.0], [89.021797, 999.0], [101.020699, 999.0], [113.022003, 856.0], [117.017601, 856.0], [118.991501, 999.0], [125.095703, 856.0], [126.903503, 856.0], [130.990402, 856.0], [149.016693, 856.0], [153.117294, 856.0], [169.883896, 856.0], [170.026794, 856.0], [217.025406, 856.0], [297.019806, 856.0], [297.153015, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 217.9165 Da; putative annotation: N/A; putative formula: C6H2O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:34578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345938", "EXTRACTSCAN": "24399", "SCANS": "24399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-4931000000-e454f83210a796d80f1b"}, "peaks": [[50.855301, 71.0], [50.930199, 63.0], [55.421501, 71.0], [59.014, 696.0], [64.667999, 70.0], [71.011597, 125.0], [72.680603, 61.0], [85.027298, 227.0], [87.009102, 69.0], [93.066002, 63.0], [96.690598, 65.0], [97.264397, 64.0], [113.0224, 114.0], [118.9935, 136.0], [123.012199, 586.0], [127.001999, 176.0], [136.190308, 67.0], [137.028305, 143.0], [141.017303, 389.0], [151.056107, 999.0], [151.108902, 68.0], [154.3078, 69.0], [168.989807, 703.0], [187.023605, 101.0], [204.971207, 89.0], [205.015396, 494.0], [215.793793, 60.0], [218.986694, 357.0], [233.059601, 78.0], [254.987503, 106.0], [328.997192, 116.0], [368.914215, 86.0], [368.978088, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 101.0701 Da; putative annotation: N/A; putative formula: C2H7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_26:scan:2435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345939", "EXTRACTSCAN": "24400", "SCANS": "24400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0940000000-357a0cafa744a8f68b20"}, "peaks": [[148.053894, 944.0], [182.964203, 414.0], [192.114304, 684.0], [192.116501, 999.0], [193.157303, 376.0], [210.123093, 976.0], [221.046402, 338.0], [221.152695, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 326.1155 Da; putative annotation: N/A; putative formula: C19H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:10313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345940", "EXTRACTSCAN": "24401", "SCANS": "24401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-4491000000-b1142e7b18f6882c6626"}, "peaks": [[52.243099, 60.0], [52.373001, 67.0], [53.847198, 54.0], [58.7146, 59.0], [64.388397, 66.0], [64.640999, 67.0], [67.522102, 61.0], [77.602097, 67.0], [79.2836, 67.0], [83.049797, 317.0], [89.024002, 149.0], [91.1931, 72.0], [91.914497, 68.0], [92.921402, 66.0], [93.983704, 71.0], [101.288597, 75.0], [106.2537, 70.0], [109.029297, 228.0], [121.029404, 426.0], [128.843002, 79.0], [135.0448, 129.0], [147.045105, 132.0], [151.377899, 78.0], [161.060699, 95.0], [169.014008, 127.0], [203.070801, 97.0], [205.0867, 332.0], [208.575104, 76.0], [213.055603, 80.0], [228.043304, 268.0], [229.050201, 634.0], [230.055695, 128.0], [241.050201, 999.0], [242.055099, 145.0], [243.066299, 182.0], [300.998993, 119.0], [313.107086, 80.0], [325.10791, 203.0], [340.3526, 77.0], [362.634186, 78.0], [435.143402, 193.0], [516.106812, 75.0], [523.519409, 77.0], [538.070374, 77.0], [778.039978, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 114.0352 Da; putative annotation: N/A; putative formula: C4H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep2:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345941", "EXTRACTSCAN": "24402", "SCANS": "24402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rj-9810000000-dc41c0e709b307661f6f"}, "peaks": [[55.018002, 95.0], [57.033501, 196.0], [59.012798, 578.0], [71.012802, 327.0], [72.992104, 260.0], [73.028503, 196.0], [75.007797, 477.0], [78.958099, 85.0], [80.964203, 160.0], [81.033699, 91.0], [85.028503, 914.0], [87.007797, 370.0], [89.023598, 124.0], [95.013, 122.0], [96.959198, 142.0], [98.023903, 91.0], [99.007797, 292.0], [99.044197, 129.0], [101.023598, 140.0], [102.947899, 424.0], [103.919403, 141.0], [109.028603, 83.0], [110.024002, 99.0], [112.039703, 112.0], [113.023499, 999.0], [118.942902, 121.0], [123.044403, 89.0], [124.039703, 102.0], [125.023499, 101.0], [127.039299, 100.0], [129.018494, 109.0], [138.055496, 180.0], [143.034103, 99.0], [146.938004, 577.0], [152.071396, 86.0], [153.066696, 83.0], [161.097, 83.0], [164.071304, 92.0], [174.878204, 147.0], [177.076508, 274.0], [177.091904, 101.0], [183.912903, 135.0], [190.928299, 118.0], [204.102997, 113.0], [205.087097, 104.0], [210.656204, 132.0], [218.868393, 169.0], [236.879303, 101.0], [247.109695, 90.0], [308.11441, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 618.3649 Da; putative annotation: N/A; putative formula: C49H46O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:3779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345942", "EXTRACTSCAN": "24403", "SCANS": "24403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9633000100-20dd94f3e0bde6728924"}, "peaks": [[55.788601, 125.0], [57.0383, 113.0], [59.012901, 405.0], [60.092999, 118.0], [61.254501, 129.0], [67.910599, 132.0], [69.0336, 570.0], [71.012802, 293.0], [77.480499, 178.0], [80.964203, 209.0], [85.028603, 169.0], [87.044197, 179.0], [89.023499, 367.0], [89.744797, 126.0], [101.023499, 286.0], [102.034103, 131.0], [106.388802, 139.0], [113.023499, 335.0], [117.810402, 129.0], [122.266197, 151.0], [131.034195, 510.0], [131.067703, 131.0], [176.281296, 163.0], [179.055893, 166.0], [200.242096, 172.0], [206.886597, 143.0], [255.233093, 999.0], [303.506897, 411.0], [308.375397, 147.0], [313.784698, 127.0], [386.435394, 142.0], [397.136292, 321.0], [435.707214, 151.0], [665.593018, 152.0], [767.406311, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 514.2782 Da; putative annotation: N/A; putative formula: C21H39N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:3949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345943", "EXTRACTSCAN": "24404", "SCANS": "24404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvt-6892100000-94859f0c96b4c55cd54c"}, "peaks": [[55.1264, 129.0], [59.012798, 463.0], [62.311699, 115.0], [67.3983, 107.0], [71.012703, 205.0], [80.125, 119.0], [89.023399, 252.0], [101.016296, 115.0], [101.0233, 427.0], [108.532997, 112.0], [113.023499, 244.0], [117.824303, 133.0], [121.684898, 132.0], [145.049698, 178.0], [161.044998, 335.0], [182.368896, 105.0], [204.087997, 113.0], [209.194305, 109.0], [227.818405, 107.0], [235.081696, 578.0], [249.185806, 999.0], [303.135101, 260.0], [303.173187, 166.0], [397.133087, 191.0], [406.460693, 123.0], [415.143311, 280.0], [672.416504, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 619.2469 Da; putative annotation: N/A; putative formula: C25H45N7O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "960.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3116:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345944", "EXTRACTSCAN": "24405", "SCANS": "24405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-4932213420-8f9aa50b49e27351e668"}, "peaks": [[89.023804, 99.0], [99.0093, 71.0], [99.045097, 999.0], [100.0495, 122.0], [101.023697, 170.0], [113.0242, 347.0], [113.060898, 157.0], [119.035896, 103.0], [125.023102, 216.0], [126.028297, 67.0], [131.033005, 104.0], [141.054993, 234.0], [143.035095, 103.0], [161.044006, 332.0], [179.056198, 454.0], [180.055298, 135.0], [201.0746, 93.0], [203.055405, 130.0], [221.064499, 392.0], [245.067795, 188.0], [263.076599, 79.0], [303.114685, 119.0], [305.091095, 242.0], [323.100311, 334.0], [467.1409, 240.0], [468.148987, 145.0], [469.145203, 88.0], [485.151794, 211.0], [486.162994, 109.0], [550.191589, 82.0], [567.19928, 132.0], [568.198914, 121.0], [612.189392, 91.0], [629.198792, 278.0], [630.197998, 225.0], [631.202881, 117.0], [647.204102, 87.0], [648.207214, 91.0], [649.220276, 90.0], [711.239197, 234.0], [712.243286, 455.0], [729.245422, 123.0], [730.247314, 277.0], [731.252686, 120.0], [811.275513, 123.0], [812.287476, 372.0], [813.290283, 96.0], [830.319702, 86.0], [912.343872, 193.0], [913.345825, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 415.1475 Da; putative annotation: N/A; putative formula: C16H21N11O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:2183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345945", "EXTRACTSCAN": "24406", "SCANS": "24406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-7900000000-935535a3aadb5fe1e963"}, "peaks": [[62.357101, 36.0], [64.974602, 37.0], [71.013397, 45.0], [73.029099, 105.0], [87.445503, 36.0], [89.0243, 999.0], [97.029404, 57.0], [101.024002, 277.0], [113.0243, 96.0], [115.039803, 46.0], [115.527702, 37.0], [119.0345, 44.0], [122.089798, 42.0], [131.034698, 145.0], [143.034805, 95.0], [161.045197, 612.0], [176.093201, 42.0], [180.066498, 78.0], [202.444794, 38.0], [335.101013, 67.0], [342.295105, 42.0], [413.064911, 116.0], [554.684875, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 357.2579 Da; putative annotation: N/A; putative formula: C23H36NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.314000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:9_Lab_33_A_Neg_MS2_1_28_07_2021:scan:3416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345946", "EXTRACTSCAN": "24407", "SCANS": "24407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7900600000-93e48d32ec7d29aaf593"}, "peaks": [[59.0117, 333.0], [59.013302, 333.0], [59.0149, 166.0], [59.015598, 166.0], [59.016399, 166.0], [61.989498, 166.0], [72.010399, 166.0], [73.026199, 166.0], [87.009399, 166.0], [88.013603, 166.0], [89.018799, 166.0], [89.022598, 666.0], [89.023598, 666.0], [89.025497, 666.0], [89.027397, 166.0], [89.028397, 166.0], [99.008202, 166.0], [101.023598, 166.0], [116.929604, 333.0], [119.033302, 333.0], [119.034401, 333.0], [119.036598, 166.0], [119.2649, 166.0], [128.077301, 166.0], [131.040207, 166.0], [143.039993, 166.0], [144.036407, 166.0], [144.924393, 166.0], [149.0439, 166.0], [149.056396, 166.0], [149.060104, 166.0], [150.361099, 166.0], [161.0448, 166.0], [161.048706, 166.0], [161.055206, 166.0], [162.068207, 166.0], [166.051804, 166.0], [168.110794, 166.0], [176.556, 166.0], [179.052795, 500.0], [179.0569, 333.0], [179.059601, 166.0], [180.063293, 166.0], [255.231598, 500.0], [454.201691, 333.0], [454.205994, 333.0], [471.209686, 333.0], [472.20929, 999.0], [472.213715, 999.0], [472.220306, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 163.0843 Da; putative annotation: N/A; putative formula: C6H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345947", "EXTRACTSCAN": "24408", "SCANS": "24408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-5934000000-17661bf6edac983a9cfa"}, "peaks": [[50.627102, 66.0], [54.523201, 65.0], [59.013401, 158.0], [59.160301, 81.0], [71.013603, 90.0], [72.017097, 91.0], [72.992897, 184.0], [74.207603, 69.0], [75.0084, 161.0], [85.029404, 74.0], [89.024101, 116.0], [94.209801, 69.0], [96.959999, 301.0], [112.8451, 79.0], [113.024498, 409.0], [114.027702, 262.0], [141.434296, 83.0], [176.028198, 115.0], [188.4991, 77.0], [193.035294, 760.0], [194.038605, 754.0], [195.145096, 86.0], [210.691696, 74.0], [235.0457, 259.0], [236.049301, 530.0], [242.077301, 83.0], [318.010986, 89.0], [338.08139, 303.0], [356.09079, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyldopa (delta mass: 17.0264 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060124:scan:405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345948", "EXTRACTSCAN": "24409", "SCANS": "24409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290000000-a87360f5b7c1a887d532"}, "peaks": [[113.035599, 24.0], [131.475494, 11.0], [131.484497, 16.0], [131.505707, 14.0], [140.071701, 11.0], [156.102707, 12.0], [166.087097, 37.0], [183.113693, 101.0], [210.076904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 80.9604 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_C6_30888_53_G1_Neg_yes:scan:1712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345949", "EXTRACTSCAN": "24410", "SCANS": "24410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4790000000-dd97fdbb2fb892c945d9"}, "peaks": [[79.957497, 356.0], [80.965202, 142.0], [81.953201, 13.0], [89.024399, 10.0], [130.9841, 12.0], [131.037704, 35.0], [139.113098, 30.0], [142.992798, 47.0], [146.061401, 664.0], [147.064804, 62.0], [158.978607, 17.0], [162.998993, 35.0], [180.912292, 36.0], [226.018295, 999.0], [227.021301, 114.0], [227.128906, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 54.0762 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001987:Neg5:scan:7343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345950", "EXTRACTSCAN": "24411", "SCANS": "24411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0980000000-3c00325a5e3a699c81ba"}, "peaks": [[180.060394, 999.0], [183.000595, 599.0], [221.072296, 430.0], [247.137299, 461.0], [293.160004, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1174.8637 Da; putative annotation: N/A; putative formula: C51H37NO2S15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1353.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200509_neg_1:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345951", "EXTRACTSCAN": "24412", "SCANS": "24412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2911000000-0123bf3f29fad491c5ac"}, "peaks": [[81.033501, 45.0], [83.012299, 171.0], [85.028099, 137.0], [87.007301, 135.0], [89.022903, 227.0], [89.027603, 19.0], [95.012299, 86.0], [97.028, 376.0], [97.033699, 20.0], [99.007698, 35.0], [99.0439, 36.0], [101.022903, 906.0], [113.022903, 539.0], [115.038696, 101.0], [119.033401, 99.0], [123.043503, 19.0], [125.022903, 258.0], [127.038101, 23.0], [128.212296, 19.0], [131.034103, 36.0], [134.305496, 18.0], [137.023697, 25.0], [139.039093, 30.0], [143.0336, 510.0], [153.697495, 18.0], [155.033798, 40.0], [159.028503, 20.0], [161.044296, 999.0], [167.034805, 40.0], [179.054901, 209.0], [203.055099, 164.0], [215.056, 37.0], [221.066101, 443.0], [245.067596, 37.0], [263.077911, 73.0], [281.089294, 22.0], [305.087799, 29.0], [317.088989, 61.0], [323.099915, 48.0], [341.108612, 18.0], [347.099701, 22.0], [365.109589, 112.0], [383.1185, 159.0], [407.120911, 41.0], [527.166626, 44.0], [545.17218, 45.0], [569.172302, 28.0], [656.36322, 20.0], [1122.275635, 20.0], [1307.415527, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 773.5611 Da; putative annotation: N/A; putative formula: C50H71N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "934.607000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:13412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345952", "EXTRACTSCAN": "24413", "SCANS": "24413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6950000010-2080a125b886e2d18678"}, "peaks": [[71.012299, 398.0], [73.028, 205.0], [75.822197, 18.0], [78.957298, 57.0], [83.012398, 49.0], [85.027802, 60.0], [87.007202, 103.0], [89.016602, 27.0], [89.022797, 503.0], [95.012398, 23.0], [97.028099, 77.0], [101.022797, 611.0], [101.295601, 17.0], [110.973999, 18.0], [113.022797, 247.0], [115.037903, 18.0], [119.032997, 128.0], [125.022598, 36.0], [131.0336, 59.0], [141.015106, 77.0], [143.033707, 135.0], [152.994797, 50.0], [161.043594, 422.0], [179.054306, 399.0], [183.361893, 16.0], [191.172394, 18.0], [221.065002, 999.0], [222.0681, 17.0], [225.220901, 48.0], [255.231903, 35.0], [263.0755, 99.0], [270.133514, 17.0], [271.225311, 77.0], [278.247589, 60.0], [279.231995, 46.0], [281.24411, 25.0], [283.262085, 22.0], [296.258209, 24.0], [302.020691, 19.0], [424.180786, 16.0], [452.10141, 15.0], [532.469482, 61.0], [550.482483, 48.0], [712.532776, 24.0], [824.56012, 18.0], [874.586304, 365.0], [875.581482, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100988 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid (delta mass: 3.4596 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S056:scan:8579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345953", "EXTRACTSCAN": "24414", "SCANS": "24414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdi-0900000000-de43250e0e09443bc2eb"}, "peaks": [[116.048401, 532.0], [117.058098, 214.0], [157.078506, 864.0], [158.076996, 166.0], [160.040298, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 156.0154 Da; putative annotation: N/A; putative formula: C9H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:2781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345954", "EXTRACTSCAN": "24415", "SCANS": "24415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r0a-4963000000-74df85f88b7d96d0f5d3"}, "peaks": [[34.969398, 428.0], [59.0112, 428.0], [72.991501, 428.0], [81.229897, 428.0], [85.027603, 999.0], [87.004799, 428.0], [99.005402, 428.0], [104.031799, 428.0], [111.015701, 500.0], [113.022202, 500.0], [118.9963, 428.0], [129.013306, 428.0], [131.030807, 428.0], [133.068893, 428.0], [149.998001, 428.0], [153.018295, 428.0], [155.004807, 500.0], [158.608902, 428.0], [173.045502, 428.0], [177.990601, 428.0], [183.968597, 428.0], [185.944794, 428.0], [189.041107, 428.0], [210.960907, 428.0], [211.968506, 428.0], [235.953003, 428.0], [238.956696, 428.0], [254.973297, 999.0], [255.148407, 428.0], [255.957108, 999.0], [265.370789, 428.0], [273.962585, 428.0], [304.980499, 500.0], [324.092896, 428.0], [348.980713, 999.0], [350.963104, 428.0], [377.839691, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Harman (delta mass: 28.9998 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_66:scan:1983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345955", "EXTRACTSCAN": "24416", "SCANS": "24416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0910000000-d195229c955791a6eef0"}, "peaks": [[165.056107, 562.0], [165.566803, 448.0], [165.777496, 306.0], [181.083405, 508.0], [195.055801, 999.0], [210.079193, 502.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol - 30.0 eV (delta mass: 106.9952 Da; putative annotation: N/A; putative formula: C2H6NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345956", "EXTRACTSCAN": "24417", "SCANS": "24417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0459-9710000000-60d8221ad03b0ad056eb"}, "peaks": [[53.810101, 84.0], [55.0187, 119.0], [55.7197, 88.0], [57.181301, 90.0], [59.013699, 269.0], [59.2318, 86.0], [59.2356, 87.0], [65.245598, 90.0], [67.433403, 97.0], [69.528503, 94.0], [71.013802, 315.0], [71.594101, 99.0], [74.448997, 99.0], [76.716499, 106.0], [77.155098, 105.0], [83.013901, 956.0], [87.009003, 106.0], [87.202202, 98.0], [89.0243, 197.0], [96.014801, 115.0], [96.960197, 292.0], [98.024803, 154.0], [99.0979, 104.0], [100.040604, 110.0], [101.0243, 461.0], [119.034897, 615.0], [124.001404, 205.0], [142.050995, 111.0], [154.050995, 195.0], [164.032806, 999.0], [164.038498, 83.0], [176.032898, 185.0], [179.222504, 110.0], [188.939301, 264.0], [206.949493, 110.0], [209.631699, 113.0], [212.7117, 195.0], [212.722595, 193.0], [258.056702, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 706.394 Da; putative annotation: N/A; putative formula: C39H54N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345957", "EXTRACTSCAN": "24418", "SCANS": "24418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9720000000-fe8b4817d34d3702d17d"}, "peaks": [[62.826199, 119.0], [71.013, 796.0], [72.796898, 127.0], [72.992104, 137.0], [88.627296, 139.0], [89.023399, 999.0], [101.023499, 617.0], [112.889503, 140.0], [113.0233, 503.0], [118.237801, 122.0], [143.033203, 199.0], [161.044296, 211.0], [171.807205, 117.0], [179.055206, 125.0], [221.083099, 612.0], [297.353485, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 343.9822 Da; putative annotation: N/A; putative formula: C17H12S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3F:scan:3947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345958", "EXTRACTSCAN": "24419", "SCANS": "24419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f96-8474409000-ba5ba4cab44e76d9af7b"}, "peaks": [[53.829201, 52.0], [78.958801, 727.0], [96.969398, 332.0], [122.152603, 57.0], [128.890503, 46.0], [138.979797, 75.0], [141.380402, 49.0], [150.991898, 52.0], [157.215302, 53.0], [173.417496, 50.0], [173.457108, 174.0], [213.543701, 49.0], [214.891205, 143.0], [230.545105, 57.0], [232.901993, 96.0], [256.902008, 224.0], [265.678802, 53.0], [282.0383, 306.0], [300.048096, 350.0], [305.920105, 60.0], [316.923615, 76.0], [393.071014, 66.0], [417.970215, 345.0], [440.953003, 68.0], [459.980011, 117.0], [571.523621, 58.0], [601.02417, 153.0], [644.029724, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 378.1825 Da; putative annotation: N/A; putative formula: C16H30N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ga.mo._1-D,8_01_16845:scan:670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345959", "EXTRACTSCAN": "24420", "SCANS": "24420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1988000000-e1d4f8aee0bdcbbf16cd"}, "peaks": [[49.815601, 36.0], [70.226097, 33.0], [83.322998, 33.0], [89.045898, 39.0], [95.012398, 38.0], [101.025703, 233.0], [113.025398, 251.0], [114.053703, 35.0], [114.769203, 37.0], [125.020103, 121.0], [130.766403, 35.0], [138.075302, 36.0], [143.035995, 67.0], [146.871597, 38.0], [149.043503, 51.0], [155.029205, 38.0], [159.026306, 99.0], [161.044296, 365.0], [179.059097, 56.0], [201.021103, 38.0], [207.013901, 167.0], [215.016998, 38.0], [215.108704, 33.0], [216.053207, 36.0], [219.0952, 48.0], [221.071106, 38.0], [223.025894, 44.0], [225.037292, 42.0], [227.059601, 70.0], [227.114807, 33.0], [233.075806, 59.0], [245.066193, 104.0], [249.131897, 44.0], [251.107193, 37.0], [254.287094, 33.0], [255.022903, 81.0], [256.028107, 57.0], [263.077393, 116.0], [264.087402, 56.0], [269.148102, 46.0], [281.075806, 35.0], [292.0849, 38.0], [299.086212, 34.0], [309.042694, 37.0], [331.076385, 43.0], [331.172485, 999.0], [332.175812, 217.0], [334.899811, 33.0], [493.252502, 50.0], [493.346191, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 120.0582 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S56_neg_1:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345960", "EXTRACTSCAN": "24421", "SCANS": "24421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6923000000-859ade9a92645c5586af"}, "peaks": [[59.012798, 345.0], [71.012901, 130.0], [72.992104, 205.0], [73.028503, 255.0], [79.956398, 282.0], [80.964401, 174.0], [83.049301, 140.0], [85.028503, 356.0], [87.007599, 269.0], [87.044098, 203.0], [89.0233, 183.0], [95.049301, 219.0], [97.028503, 184.0], [97.064697, 153.0], [99.044403, 228.0], [107.049004, 110.0], [109.028198, 149.0], [109.065102, 190.0], [111.044197, 256.0], [113.023499, 207.0], [121.064499, 135.0], [123.044197, 357.0], [125.024002, 111.0], [125.0597, 264.0], [127.039001, 148.0], [129.055298, 142.0], [135.080994, 168.0], [137.059906, 276.0], [139.039307, 184.0], [139.076294, 132.0], [149.059799, 226.0], [151.075699, 179.0], [153.055099, 223.0], [163.075699, 192.0], [165.054901, 163.0], [165.091904, 153.0], [167.070602, 113.0], [179.107895, 129.0], [189.091003, 201.0], [191.071594, 163.0], [193.086807, 157.0], [207.102707, 111.0], [221.100906, 271.0], [233.118607, 202.0], [267.087006, 155.0], [269.133087, 157.0], [295.120514, 155.0], [313.048889, 176.0], [313.090912, 853.0], [313.129913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-4-phenyl-1,3-dihydroquinolin-2-one (delta mass: 31.8261 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.908000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:6864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345961", "EXTRACTSCAN": "24422", "SCANS": "24422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-8aef91343d5d0735f24b"}, "peaks": [[147.891006, 25.0], [165.901703, 24.0], [166.909393, 19.0], [181.896606, 36.0], [183.912292, 238.0], [186.054901, 10.0], [195.912292, 35.0], [211.062897, 15.0], [226.086594, 22.0], [228.029495, 71.0], [236.071106, 126.0], [239.902496, 62.0], [243.052704, 11.0], [254.081497, 999.0], [257.913086, 44.0], [271.084991, 12.0], [286.108185, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 263.0997 Da; putative annotation: N/A; putative formula: C14H19NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345962", "EXTRACTSCAN": "24423", "SCANS": "24423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9600100000-b40ca6d6744d20265083"}, "peaks": [[56.5648, 122.0], [59.012402, 849.0], [67.724602, 153.0], [71.012398, 519.0], [81.033096, 173.0], [83.048599, 413.0], [85.027901, 999.0], [89.023003, 735.0], [99.043701, 260.0], [101.023201, 254.0], [109.028099, 495.0], [113.022697, 222.0], [119.0336, 208.0], [127.039101, 975.0], [135.028503, 226.0], [138.877808, 171.0], [145.049805, 383.0], [390.0383, 170.0], [426.161285, 486.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 75.9325 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_1_C18neg:scan:3705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345963", "EXTRACTSCAN": "24424", "SCANS": "24424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u9-7962000000-9d8b8b64f7921b003b67"}, "peaks": [[59.012501, 665.0], [71.012299, 464.0], [72.9916, 186.0], [73.028, 121.0], [75.007202, 319.0], [79.956001, 211.0], [85.027901, 869.0], [87.007301, 195.0], [89.022903, 149.0], [95.012199, 214.0], [96.958603, 103.0], [99.007401, 309.0], [103.002098, 142.0], [113.022903, 961.0], [115.002296, 100.0], [117.017899, 102.0], [125.0233, 151.0], [132.044205, 107.0], [134.059799, 543.0], [135.0439, 119.0], [160.0392, 109.0], [175.024002, 141.0], [178.049896, 999.0], [179.033997, 429.0], [179.053207, 102.0], [181.049896, 116.0], [191.055206, 214.0], [192.050705, 147.0], [193.049896, 232.0], [205.050095, 124.0], [212.001495, 212.0], [218.030106, 258.0], [224.029602, 205.0], [234.007904, 738.0], [236.025208, 149.0], [242.021698, 232.0], [243.007706, 128.0], [246.024704, 147.0], [251.056595, 176.0], [257.988892, 118.0], [262.003387, 431.0], [266.027893, 107.0], [268.020813, 166.0], [309.109589, 237.0], [337.079102, 147.0], [351.06601, 243.0], [379.080414, 156.0], [381.066803, 240.0], [395.056091, 498.0], [441.061188, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 160.1258 Da; putative annotation: N/A; putative formula: C12H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_086:scan:3363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345964", "EXTRACTSCAN": "24425", "SCANS": "24425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9641000000-efb2709f085267ee814c"}, "peaks": [[57.034401, 760.0], [59.013599, 999.0], [60.992599, 168.0], [71.013496, 273.0], [71.050102, 268.0], [72.992699, 258.0], [73.029404, 312.0], [83.050499, 377.0], [85.0299, 203.0], [85.066002, 250.0], [87.008598, 389.0], [87.045403, 207.0], [95.050201, 155.0], [96.960297, 145.0], [97.029503, 158.0], [97.066597, 272.0], [99.045303, 175.0], [109.065804, 241.0], [111.045097, 197.0], [111.0811, 199.0], [121.065697, 170.0], [123.081802, 218.0], [125.060898, 323.0], [125.096703, 144.0], [137.097, 206.0], [149.097397, 212.0], [151.077499, 171.0], [151.113907, 156.0], [161.099701, 156.0], [161.130798, 172.0], [163.114197, 153.0], [165.092499, 154.0], [175.114395, 207.0], [175.148102, 159.0], [177.128204, 233.0], [191.145905, 156.0], [193.124893, 160.0], [201.127808, 181.0], [201.167404, 186.0], [203.145996, 172.0], [205.124405, 187.0], [207.141205, 157.0], [217.159698, 180.0], [219.139099, 252.0], [219.178101, 350.0], [245.156998, 427.0], [263.166901, 502.0], [289.184509, 166.0], [307.189697, 431.0], [351.169098, 515.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 649.6356 Da; putative annotation: N/A; putative formula: C38H79N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "828.692000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-GM_n:scan:7077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345965", "EXTRACTSCAN": "24426", "SCANS": "24426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6911002000-595511bd9243884f66e7"}, "peaks": [[78.958199, 53.0], [83.013, 36.0], [85.028702, 55.0], [87.007896, 51.0], [89.023598, 999.0], [89.029999, 42.0], [95.013, 60.0], [101.023598, 836.0], [101.031097, 37.0], [113.023598, 386.0], [115.919601, 27.0], [119.034203, 242.0], [131.034607, 44.0], [143.034195, 75.0], [149.045303, 43.0], [161.0448, 31.0], [168.042496, 86.0], [179.055893, 28.0], [239.236694, 28.0], [267.411713, 22.0], [282.279602, 222.0], [305.022614, 40.0], [305.059998, 47.0], [337.3479, 212.0], [365.339996, 37.0], [383.35321, 51.0], [408.382294, 38.0], [648.629578, 376.0], [666.635193, 81.0], [708.873474, 34.0], [828.706116, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345966", "EXTRACTSCAN": "24427", "SCANS": "24427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-ff47118628c1a85ab732"}, "peaks": [[78.958603, 146.0], [80.100998, 23.0], [83.013199, 49.0], [85.029099, 418.0], [89.024101, 999.0], [97.029701, 37.0], [101.024399, 724.0], [103.039803, 274.0], [103.920197, 44.0], [104.995903, 48.0], [109.029503, 37.0], [119.035103, 120.0], [125.002197, 177.0], [125.024597, 27.0], [127.040298, 66.0], [131.035599, 29.0], [136.932404, 50.0], [145.008408, 303.0], [145.050705, 61.0], [152.504501, 29.0], [161.024399, 64.0], [163.061401, 569.0], [164.927094, 212.0], [165.490402, 26.0], [209.007004, 54.0], [209.065399, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 78.0468 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C6:scan:117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345967", "EXTRACTSCAN": "24428", "SCANS": "24428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adu-9400000000-66c78d34748ef4a44b9a"}, "peaks": [[59.0131, 693.0], [62.675098, 382.0], [74.603203, 309.0], [75.008202, 999.0], [84.913498, 356.0], [87.008499, 662.0], [89.024002, 332.0], [89.778801, 407.0], [97.3218, 350.0], [120.3172, 371.0], [142.975494, 856.0], [173.686996, 407.0], [195.051498, 452.0], [205.501801, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 212.1507 Da; putative annotation: Val-Ile; putative formula: C11H20N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:1929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345968", "EXTRACTSCAN": "24429", "SCANS": "24429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0396000000-9675e25a196d84d89049"}, "peaks": [[116.071602, 82.0], [130.087402, 59.0], [170.1548, 30.0], [185.164993, 202.0], [197.165604, 13.0], [214.143799, 21.0], [229.154907, 999.0], [239.141907, 11.0], [241.153702, 15.0], [271.165985, 73.0], [283.163208, 14.0], [301.175812, 630.0], [313.172394, 28.0], [331.1875, 30.0], [391.165894, 20.0], [391.206299, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 310.1412 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_C8:scan:829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345969", "EXTRACTSCAN": "24430", "SCANS": "24430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0axr-8903300000-926e3691001f374a9c1e"}, "peaks": [[55.326302, 108.0], [56.5611, 107.0], [59.013199, 343.0], [61.8731, 108.0], [67.792603, 110.0], [69.254097, 117.0], [71.013199, 396.0], [73.028999, 152.0], [75.008102, 139.0], [75.593002, 122.0], [85.0289, 254.0], [89.0243, 212.0], [97.652199, 111.0], [99.008904, 142.0], [101.0243, 392.0], [102.981102, 126.0], [113.0242, 210.0], [115.040199, 185.0], [165.092102, 961.0], [171.103302, 444.0], [199.135101, 139.0], [210.835495, 168.0], [302.896912, 156.0], [327.145691, 704.0], [459.187103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 150.0316 Da; putative annotation: p-Hydroxymandelic acid - 30.0 eV; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_99RZM_GW-9591-Corv-RZM_1_Rg80to1200-CE102040-rhizo-S1_Run365:scan:1037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345970", "EXTRACTSCAN": "24431", "SCANS": "24431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmr-1930000000-5f3b000e78a1846e5394"}, "peaks": [[59.013802, 130.0], [61.486, 19.0], [66.361801, 23.0], [71.013901, 79.0], [89.024399, 253.0], [101.024399, 74.0], [104.211197, 19.0], [112.621002, 22.0], [113.0243, 70.0], [119.035004, 121.0], [121.029503, 64.0], [123.045197, 999.0], [123.0504, 39.0], [132.046494, 172.0], [143.035004, 59.0], [147.899399, 34.0], [147.906494, 50.0], [147.914093, 56.0], [147.922104, 58.0], [147.929703, 55.0], [147.936996, 41.0], [153.019394, 29.0], [161.0457, 97.0], [167.035004, 32.0], [168.042603, 33.0], [169.0392, 29.0], [169.050705, 43.0], [173.496002, 22.0], [179.056198, 835.0], [201.177597, 21.0], [202.050507, 54.0], [202.078796, 718.0], [202.101196, 62.0], [251.229401, 20.0], [263.084503, 60.0], [285.098114, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 188.1571 Da; putative annotation: N/A; putative formula: C14H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_069:scan:3757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345971", "EXTRACTSCAN": "24432", "SCANS": "24432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9122000000-75bdf29ec87e15ab59e2"}, "peaks": [[57.034199, 767.0], [59.0135, 999.0], [60.922901, 221.0], [71.049797, 371.0], [73.029198, 734.0], [83.049896, 333.0], [84.162102, 209.0], [85.029602, 267.0], [87.008499, 544.0], [87.044601, 316.0], [95.048798, 262.0], [99.043999, 363.0], [125.061096, 301.0], [135.081497, 265.0], [137.060898, 246.0], [137.097794, 325.0], [205.161407, 264.0], [233.150696, 295.0], [233.197601, 446.0], [277.221313, 417.0], [321.170288, 506.0], [365.178192, 719.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 194.0312 Da; putative annotation: N/A; putative formula: C2H7N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S3-0803-NEG:scan:2024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345972", "EXTRACTSCAN": "24433", "SCANS": "24433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-8509000000-b7bede599bf3e1b5e735"}, "peaks": [[78.961502, 706.0], [96.972504, 297.0], [107.040398, 14.0], [134.051895, 428.0], [138.9841, 32.0], [150.985199, 84.0], [174.043396, 12.0], [192.996704, 39.0], [211.008301, 85.0], [344.963806, 16.0], [346.067993, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 124.0426 Da; putative annotation: N/A; putative formula: C9H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_18:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345973", "EXTRACTSCAN": "24434", "SCANS": "24434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9543400000-cccacf37ab0931fb4b89"}, "peaks": [[57.033501, 197.0], [59.012798, 277.0], [69.033302, 121.0], [71.012604, 188.0], [72.992104, 125.0], [73.028397, 275.0], [75.751297, 124.0], [78.958298, 216.0], [79.956299, 142.0], [80.964203, 384.0], [83.049202, 137.0], [87.007797, 277.0], [96.958603, 138.0], [97.028397, 244.0], [98.953903, 112.0], [99.007599, 145.0], [99.044197, 149.0], [101.023102, 206.0], [110.023697, 160.0], [110.974503, 279.0], [111.007599, 104.0], [113.023003, 161.0], [123.043999, 250.0], [135.044495, 127.0], [137.059601, 196.0], [163.075699, 150.0], [165.055206, 120.0], [175.0755, 157.0], [201.090805, 131.0], [203.106598, 110.0], [211.112396, 110.0], [213.091995, 154.0], [220.781494, 543.0], [220.800201, 148.0], [229.086395, 137.0], [229.125504, 143.0], [257.118896, 155.0], [258.113312, 153.0], [301.1138, 136.0], [303.137695, 159.0], [315.123291, 185.0], [333.135315, 136.0], [345.099915, 163.0], [377.125214, 167.0], [377.172485, 124.0], [389.130707, 190.0], [403.151886, 160.0], [421.107086, 180.0], [421.155609, 382.0], [465.142395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345974", "EXTRACTSCAN": "24435", "SCANS": "24435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-56581a6091c9a6a8f9f1"}, "peaks": [[54.926498, 610.0], [57.354, 514.0], [59.012901, 749.0], [93.886597, 609.0], [102.700798, 523.0], [110.086502, 555.0], [113.023399, 895.0], [114.820602, 682.0], [115.408699, 526.0], [123.180397, 593.0], [128.907104, 578.0], [131.034195, 751.0], [139.601196, 603.0], [161.044403, 999.0], [179.054199, 566.0], [221.681793, 695.0], [249.279007, 637.0], [395.117706, 643.0], [508.443512, 602.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 684.1921 Da; putative annotation: N/A; putative formula: C23H38N6O14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC55:scan:409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345975", "EXTRACTSCAN": "24436", "SCANS": "24436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9474000002-c5a968420e55a75214fe"}, "peaks": [[71.012199, 230.0], [79.087799, 87.0], [79.654099, 101.0], [81.120201, 86.0], [86.170898, 92.0], [89.022903, 387.0], [91.901299, 110.0], [91.9067, 484.0], [101.023102, 385.0], [101.870903, 89.0], [104.866699, 97.0], [113.023003, 227.0], [119.033401, 101.0], [143.033493, 139.0], [191.091904, 96.0], [204.353394, 97.0], [221.066605, 686.0], [224.135498, 97.0], [230.651199, 107.0], [242.890305, 88.0], [249.062103, 931.0], [249.467804, 97.0], [253.267807, 96.0], [323.099701, 999.0], [341.109192, 196.0], [383.120911, 118.0], [485.153992, 118.0], [503.158813, 152.0], [989.3255, 516.0], [990.32782, 179.0], [1025.296021, 904.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 290.1162 Da; putative annotation: N/A; putative formula: C9H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345976", "EXTRACTSCAN": "24437", "SCANS": "24437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-6910000000-ef94dccc6ba207d60435"}, "peaks": [[59.012798, 724.0], [69.033699, 300.0], [71.012703, 335.0], [72.992302, 954.0], [73.028503, 999.0], [75.007698, 522.0], [81.033501, 285.0], [83.012802, 320.0], [85.028297, 295.0], [87.007797, 454.0], [95.049202, 258.0], [97.028198, 373.0], [99.007698, 256.0], [99.0439, 418.0], [101.023201, 510.0], [107.048897, 313.0], [109.029297, 273.0], [109.0644, 262.0], [111.007401, 331.0], [111.044098, 388.0], [113.023399, 255.0], [115.038696, 355.0], [121.0653, 320.0], [123.044403, 403.0], [125.023399, 282.0], [127.038902, 332.0], [129.0177, 237.0], [137.059998, 351.0], [139.039398, 332.0], [141.018204, 256.0], [149.059402, 372.0], [151.038696, 251.0], [153.055206, 279.0], [160.8414, 427.0], [162.838593, 406.0], [165.054001, 371.0], [167.071106, 270.0], [169.050797, 232.0], [181.048798, 232.0], [189.091599, 252.0], [191.070496, 296.0], [195.065308, 252.0], [203.1073, 254.0], [205.0867, 242.0], [217.085495, 240.0], [225.692093, 305.0], [225.713806, 308.0], [289.105499, 285.0], [433.148285, 253.0], [501.190887, 588.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 328.1317 Da; putative annotation: N/A; putative formula: C11H26N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345977", "EXTRACTSCAN": "24438", "SCANS": "24438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8920010000-df20a8dd28253502a1cb"}, "peaks": [[57.033501, 332.0], [59.012901, 834.0], [72.992104, 683.0], [73.028503, 999.0], [75.007599, 361.0], [83.012901, 305.0], [83.049301, 245.0], [85.028603, 395.0], [87.007896, 390.0], [95.0495, 203.0], [97.028603, 542.0], [99.008003, 405.0], [99.044296, 311.0], [99.925003, 247.0], [101.023598, 289.0], [107.0495, 223.0], [109.028503, 189.0], [111.007698, 267.0], [111.044403, 419.0], [113.023499, 352.0], [113.059898, 279.0], [115.9198, 361.0], [116.928101, 487.0], [121.065002, 298.0], [123.043999, 306.0], [125.023499, 238.0], [125.872803, 187.0], [137.059998, 247.0], [139.039001, 322.0], [151.038803, 187.0], [151.076599, 192.0], [153.054901, 260.0], [159.081696, 203.0], [161.059601, 230.0], [163.075699, 260.0], [175.077499, 226.0], [187.075806, 280.0], [189.093094, 187.0], [215.108002, 194.0], [222.170898, 448.0], [222.196793, 262.0], [227.109207, 234.0], [289.107697, 216.0], [297.114105, 229.0], [327.123505, 217.0], [445.152313, 279.0], [477.217407, 198.0], [489.190094, 192.0], [520.877991, 184.0], [521.178101, 946.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 335.0885 Da; putative annotation: N/A; putative formula: C11H18N3O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH5-0803-NEG:scan:1445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345978", "EXTRACTSCAN": "24439", "SCANS": "24439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-2903000000-10f4a27bb8a794d938e9"}, "peaks": [[57.032398, 83.0], [87.008904, 342.0], [89.023903, 104.0], [99.007004, 73.0], [119.034302, 240.0], [129.018204, 889.0], [147.029495, 913.0], [170.048004, 215.0], [191.015503, 279.0], [308.100403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 89.0472 Da; putative annotation: N/A; putative formula: C3H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345979", "EXTRACTSCAN": "24440", "SCANS": "24440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-bb69d527d2d14f38bb74"}, "peaks": [[56.834202, 14.0], [59.0131, 24.0], [59.191101, 13.0], [71.013298, 20.0], [73.028999, 17.0], [75.008202, 68.0], [75.305298, 14.0], [76.011597, 13.0], [78.958504, 48.0], [87.0084, 272.0], [88.0401, 999.0], [89.023903, 32.0], [89.043404, 52.0], [94.980499, 16.0], [96.9599, 732.0], [96.969398, 294.0], [96.976402, 14.0], [98.955704, 20.0], [100.592598, 15.0], [101.0242, 90.0], [105.617203, 17.0], [106.626701, 15.0], [110.985298, 32.0], [115.163803, 15.0], [117.019501, 15.0], [127.006203, 16.0], [127.519203, 16.0], [128.581894, 13.0], [129.019302, 36.0], [129.183304, 17.0], [130.050995, 59.0], [135.029999, 509.0], [136.033203, 105.0], [137.034103, 228.0], [138.037506, 23.0], [147.821396, 15.0], [152.995697, 47.0], [160.0616, 241.0], [161.065002, 20.0], [165.040405, 55.0], [166.044296, 21.0], [172.061493, 28.0], [175.440598, 16.0], [177.187897, 15.0], [190.072098, 47.0], [195.050598, 23.0], [202.071503, 23.0], [211.001099, 16.0], [237.061798, 123.0], [250.093201, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 303.074 Da; putative annotation: N/A; putative formula: C15H13NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345980", "EXTRACTSCAN": "24441", "SCANS": "24441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-5951000000-f1aeb87239f8c5d4abe2"}, "peaks": [[71.012604, 681.0], [72.015999, 105.0], [73.028099, 87.0], [85.028198, 590.0], [87.007599, 83.0], [89.023201, 959.0], [90.026497, 170.0], [99.0075, 78.0], [99.044197, 104.0], [99.924698, 129.0], [101.023201, 756.0], [102.026604, 142.0], [109.028297, 83.0], [111.007301, 87.0], [113.0233, 407.0], [114.026604, 118.0], [115.919403, 81.0], [116.927299, 158.0], [119.033897, 500.0], [119.048897, 75.0], [120.037201, 113.0], [125.023399, 228.0], [126.026497, 65.0], [129.018204, 123.0], [137.023605, 125.0], [145.028397, 140.0], [152.010498, 304.0], [153.018494, 217.0], [155.033798, 82.0], [161.044495, 211.0], [163.039001, 416.0], [175.096893, 101.0], [179.055298, 71.0], [191.018707, 77.0], [201.112503, 611.0], [202.116104, 82.0], [209.029999, 99.0], [209.117798, 999.0], [210.121506, 169.0], [227.128601, 93.0], [253.093201, 192.0], [285.040405, 165.0], [289.0737, 94.0], [290.076385, 187.0], [300.058899, 113.0], [315.07251, 143.0], [321.108612, 105.0], [327.050812, 138.0], [339.120911, 132.0], [481.265289, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Valine, N-[[1-(5-fluoropentyl)-1H-indol-3-yl]carbonyl]-, methyl ester (delta mass: 384.2014 Da; putative annotation: N/A; putative formula: C18H32N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N02_D2_B_NEG:scan:3099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345981", "EXTRACTSCAN": "24442", "SCANS": "24442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0009000200-27d0dac395615e843efb"}, "peaks": [[70.3451, 13.0], [115.365196, 15.0], [161.084595, 14.0], [185.709396, 14.0], [220.529907, 22.0], [220.555893, 52.0], [287.167114, 18.0], [303.155304, 17.0], [306.589203, 16.0], [329.176208, 999.0], [329.213806, 20.0], [330.179413, 19.0], [359.220093, 17.0], [360.226593, 28.0], [361.202393, 449.0], [440.318115, 14.0], [681.344727, 84.0], [713.369812, 224.0], [745.396484, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385712-01![5-chloro-3-[(1E,3E,5E)-hepta-1,3,5-trienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] 3,5-dihydroxyhexanoate (delta mass: 619.214 Da; putative annotation: N/A; putative formula: C36H33N3O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1065.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C7_GC7_01_3034:scan:328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345982", "EXTRACTSCAN": "24443", "SCANS": "24443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0291600000-bb069de88c7fa2431cf3"}, "peaks": [[127.013298, 17.0], [147.066101, 435.0], [160.036606, 17.0], [173.010193, 11.0], [188.038193, 22.0], [206.001907, 26.0], [219.014694, 14.0], [220.007797, 12.0], [221.084702, 22.0], [236.103806, 29.0], [248.717896, 16.0], [252.100998, 28.0], [252.303497, 10.0], [261.049408, 13.0], [262.085205, 29.0], [269.138794, 16.0], [270.037506, 24.0], [280.0979, 586.0], [281.101501, 92.0], [283.048706, 18.0], [286.134613, 15.0], [290.066406, 16.0], [293.081512, 12.0], [296.051086, 11.0], [296.202209, 14.0], [298.063202, 677.0], [299.065796, 57.0], [300.057404, 20.0], [309.624786, 27.0], [314.073212, 17.0], [316.072388, 96.0], [317.08371, 20.0], [358.082306, 11.0], [360.083588, 16.0], [384.112396, 12.0], [441.154694, 14.0], [444.996704, 11.0], [446.137909, 999.0], [446.971588, 14.0], [447.138702, 117.0], [448.131287, 24.0], [532.17572, 14.0], [610.902771, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 84.9774 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:2160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345983", "EXTRACTSCAN": "24444", "SCANS": "24444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-9610000000-c08c0189b4a9eddde9dc"}, "peaks": [[51.310799, 33.0], [52.7514, 28.0], [53.0312, 26.0], [53.0434, 28.0], [53.147099, 32.0], [54.315701, 28.0], [59.012501, 430.0], [60.591499, 32.0], [61.987, 999.0], [75.007401, 68.0], [83.012398, 61.0], [85.028099, 55.0], [89.023102, 39.0], [101.023003, 172.0], [101.979202, 39.0], [104.199402, 36.0], [109.748497, 37.0], [125.979599, 70.0], [131.034103, 122.0], [141.378403, 37.0], [149.044495, 786.0], [167.991196, 99.0], [215.913406, 153.0], [231.218201, 37.0], [233.923996, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 196.0342 Da; putative annotation: N/A; putative formula: C5H12N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run257:scan:4827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345984", "EXTRACTSCAN": "24445", "SCANS": "24445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9380100000-1b18c8c3bf075b73eb59"}, "peaks": [[59.013199, 208.0], [59.225399, 41.0], [59.648499, 43.0], [60.452801, 42.0], [61.987701, 125.0], [64.569702, 40.0], [71.013199, 288.0], [83.513496, 40.0], [84.4515, 36.0], [85.029099, 138.0], [87.008202, 53.0], [89.023903, 226.0], [95.7183, 46.0], [98.460701, 40.0], [99.588997, 48.0], [101.024498, 100.0], [113.0243, 94.0], [119.034401, 48.0], [191.056396, 334.0], [239.738693, 54.0], [244.037994, 45.0], [244.798294, 52.0], [262.682709, 45.0], [268.198486, 53.0], [277.987091, 47.0], [295.103088, 999.0], [311.283295, 44.0], [405.102203, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 30.0088 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:4997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345985", "EXTRACTSCAN": "24446", "SCANS": "24446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0019000000-acb2d159b7aed7cac0d5"}, "peaks": [[201.076599, 16.0], [261.089203, 20.0], [263.105103, 190.0], [289.085388, 13.0], [293.116089, 15.0], [307.095306, 624.0], [319.094513, 11.0], [337.105713, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 158.0733 Da; putative annotation: N/A; putative formula: C11H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345986", "EXTRACTSCAN": "24447", "SCANS": "24447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9711000000-fd47202f20fd1c03660f"}, "peaks": [[57.0336, 390.0], [59.012798, 999.0], [69.033798, 205.0], [71.012802, 491.0], [72.992203, 999.0], [73.028503, 888.0], [75.007599, 760.0], [83.012604, 269.0], [83.0494, 520.0], [85.028603, 941.0], [86.023697, 272.0], [87.007797, 788.0], [95.049103, 418.0], [97.028503, 427.0], [99.0075, 308.0], [99.043999, 501.0], [101.023399, 391.0], [107.0495, 205.0], [109.065399, 216.0], [111.044403, 361.0], [112.039703, 302.0], [113.023102, 532.0], [121.065002, 416.0], [123.044296, 393.0], [124.0392, 232.0], [125.023598, 371.0], [125.060204, 242.0], [126.707603, 245.0], [127.038902, 322.0], [131.033401, 206.0], [138.055099, 367.0], [139.0746, 226.0], [145.064896, 236.0], [151.075897, 348.0], [157.065308, 207.0], [163.075806, 224.0], [169.051193, 220.0], [173.096207, 231.0], [175.076096, 218.0], [177.091599, 345.0], [179.071503, 225.0], [189.091797, 374.0], [191.070908, 216.0], [203.107407, 421.0], [220.6306, 569.0], [220.656998, 543.0], [239.216599, 234.0], [319.100098, 227.0], [353.123291, 469.0], [379.101593, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 392.2944 Da; putative annotation: N/A; putative formula: C25H36N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:4343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345987", "EXTRACTSCAN": "24448", "SCANS": "24448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5000900000-0e79697902f1fec2c98d"}, "peaks": [[53.4813, 30.0], [59.012199, 54.0], [61.987, 38.0], [66.070396, 33.0], [67.830704, 24.0], [71.012398, 191.0], [73.028099, 41.0], [80.9636, 37.0], [89.023102, 355.0], [110.974701, 33.0], [137.505096, 27.0], [173.236496, 29.0], [237.190094, 30.0], [284.268799, 47.0], [334.585388, 30.0], [423.274994, 68.0], [480.344604, 46.0], [481.236908, 318.0], [481.318787, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Dihydrocyclopenta[b]indol-3(2H)-one (delta mass: 16.0164 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "186.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_KB18:scan:613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345988", "EXTRACTSCAN": "24449", "SCANS": "24449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-0900000000-b68d3c89b81e707c8b40"}, "peaks": [[68.998199, 265.0], [113.032204, 170.0], [114.091499, 85.0], [142.086395, 999.0], [156.085098, 997.0], [170.070999, 416.0], [186.045395, 218.0], [186.103806, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 599.6539 Da; putative annotation: N/A; putative formula: C41H81N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.676000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_B_2_NEG_C18:scan:11523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345989", "EXTRACTSCAN": "24450", "SCANS": "24450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdl-3294000000-6ea38c131a679182f732"}, "peaks": [[67.4375, 57.0], [70.485802, 43.0], [70.630997, 46.0], [78.9589, 901.0], [84.524498, 45.0], [96.969398, 206.0], [149.321304, 59.0], [149.342697, 84.0], [152.996002, 437.0], [168.043396, 264.0], [183.501999, 58.0], [223.001907, 179.0], [241.012604, 895.0], [242.015701, 96.0], [255.233704, 999.0], [256.237091, 581.0], [259.024414, 66.0], [259.24411, 62.0], [260.247711, 71.0], [297.040314, 97.0], [303.2341, 558.0], [304.237305, 441.0], [315.047791, 57.0], [320.7323, 55.0], [391.227692, 193.0], [392.230011, 141.0], [417.296509, 55.0], [554.284485, 99.0], [817.227722, 60.0], [858.525879, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLPUTRESCINE (delta mass: 41.9667 Da; putative annotation: N/A; putative formula: C26H38N8O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_15_T10_NEG:scan:2095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345990", "EXTRACTSCAN": "24451", "SCANS": "24451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-cd7e932e9c3b225469b6"}, "peaks": [[58.028, 126.0], [58.0284, 389.0], [58.028801, 710.0], [58.029202, 999.0], [58.029598, 861.0], [58.030102, 516.0], [58.030499, 197.0], [69.034203, 64.0], [73.028, 163.0], [73.028603, 280.0], [73.029198, 339.0], [73.0298, 247.0], [73.030403, 135.0], [81.045601, 62.0], [82.994003, 69.0], [82.994698, 200.0], [82.995399, 340.0], [82.996201, 406.0], [82.996902, 286.0], [82.997597, 148.0], [83.049301, 67.0], [83.050003, 86.0], [83.050697, 81.0], [83.051399, 57.0], [97.027603, 83.0], [97.028503, 151.0], [97.029404, 204.0], [97.030296, 160.0], [97.031197, 89.0], [125.0242, 62.0], [125.025597, 57.0], [126.985298, 61.0], [126.986702, 65.0], [127.073601, 58.0], [127.074898, 138.0], [127.076302, 172.0], [127.077698, 127.0], [127.079002, 58.0], [129.100006, 57.0], [129.101395, 139.0], [129.102798, 228.0], [129.104202, 234.0], [129.105499, 148.0], [129.106903, 65.0], [171.113998, 60.0], [171.135193, 58.0], [171.137299, 96.0], [171.139404, 172.0], [171.141602, 131.0], [171.143707, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 278.0434 Da; putative annotation: N/A; putative formula: C6H10N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301359_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_1_Neg:scan:493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345991", "EXTRACTSCAN": "24452", "SCANS": "24452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-6900000000-62ba077542562f4c6bab"}, "peaks": [[57.033699, 295.0], [59.012901, 642.0], [69.033501, 241.0], [71.013, 327.0], [72.992203, 999.0], [73.028603, 364.0], [79.956299, 234.0], [80.964401, 457.0], [83.0494, 264.0], [85.028503, 473.0], [87.007797, 704.0], [95.0495, 307.0], [96.959198, 361.0], [97.028603, 369.0], [99.007797, 343.0], [99.044197, 239.0], [101.023903, 235.0], [107.049301, 314.0], [109.028603, 415.0], [109.065002, 226.0], [111.007797, 269.0], [111.044296, 368.0], [113.023598, 418.0], [115.038902, 223.0], [121.0653, 327.0], [123.044502, 461.0], [125.023598, 438.0], [135.044495, 279.0], [137.059998, 351.0], [139.039703, 362.0], [147.0811, 229.0], [149.060104, 319.0], [151.039398, 265.0], [153.055405, 236.0], [161.060104, 280.0], [161.096497, 243.0], [163.076096, 285.0], [165.055206, 233.0], [167.033905, 234.0], [175.025101, 220.0], [175.075806, 273.0], [177.055298, 222.0], [187.076797, 293.0], [189.091797, 309.0], [189.128296, 236.0], [201.091797, 310.0], [203.071899, 272.0], [321.135986, 228.0], [427.131012, 234.0], [471.107605, 498.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (delta mass: 87.9797 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_21a_NEG:scan:2553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345992", "EXTRACTSCAN": "24453", "SCANS": "24453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c0-2890000000-3f7cd7c64a20324d37ce"}, "peaks": [[57.033401, 18.0], [59.012798, 16.0], [78.9179, 67.0], [79.956398, 56.0], [80.915901, 146.0], [80.964203, 52.0], [91.029297, 17.0], [93.033501, 14.0], [96.959198, 63.0], [97.065002, 12.0], [105.044701, 70.0], [109.064796, 11.0], [111.007698, 18.0], [115.029503, 14.0], [130.991806, 15.0], [133.0289, 49.0], [133.039703, 494.0], [133.051697, 11.0], [147.081604, 11.0], [159.019394, 27.0], [165.091797, 15.0], [177.029999, 999.0], [177.056702, 20.0], [177.090805, 41.0], [177.128098, 65.0], [193.087906, 12.0], [193.1241, 12.0], [194.985992, 13.0], [203.1073, 19.0], [203.143402, 33.0], [207.138596, 179.0], [216.9897, 12.0], [220.113098, 33.0], [220.920197, 53.0], [221.020294, 733.0], [221.0392, 20.0], [221.059692, 12.0], [221.081696, 11.0], [221.117599, 56.0], [221.154297, 167.0], [226.934692, 18.0], [228.933105, 62.0], [247.134094, 16.0], [264.913696, 27.0], [264.991608, 13.0], [265.011902, 11.0], [265.076111, 14.0], [265.111115, 88.0], [265.145691, 329.0], [265.181213, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385574-01![5-acetyloxy-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl] acetate (delta mass: 153.0557 Da; putative annotation: N/A; putative formula: C5H8N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "584.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_4c:scan:2529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345993", "EXTRACTSCAN": "24454", "SCANS": "24454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4714910000-62b3ecfac59ac30716ab"}, "peaks": [[59.012699, 37.0], [60.007801, 237.0], [66.008499, 21.0], [78.957802, 50.0], [79.956001, 86.0], [80.963898, 45.0], [82.004601, 22.0], [83.049103, 17.0], [96.007896, 18.0], [96.958702, 19.0], [96.9683, 26.0], [97.064301, 18.0], [111.0802, 25.0], [114.054703, 18.0], [121.028099, 197.0], [125.095703, 31.0], [137.056793, 59.0], [142.862701, 16.0], [149.056702, 477.0], [150.060104, 34.0], [171.357803, 16.0], [177.051498, 16.0], [178.025497, 32.0], [181.082993, 36.0], [193.0634, 26.0], [193.082901, 61.0], [196.388794, 16.0], [214.853607, 32.0], [214.865601, 31.0], [225.109695, 24.0], [237.090302, 29.0], [254.905899, 34.0], [302.651703, 31.0], [313.070312, 23.0], [329.131989, 98.0], [330.132599, 17.0], [341.133087, 222.0], [342.135315, 38.0], [350.234985, 61.0], [359.142609, 37.0], [371.142792, 167.0], [401.154114, 87.0], [431.163391, 999.0], [432.166687, 146.0], [434.830994, 23.0], [521.20813, 40.0], [522.211609, 23.0], [551.218018, 50.0], [552.220703, 59.0], [584.356323, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Glu (delta mass: 129.0428 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH1_2:scan:2195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345994", "EXTRACTSCAN": "24455", "SCANS": "24455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0950000000-7bf2e0e68e22d866f366"}, "peaks": [[69.564102, 14.0], [82.028099, 19.0], [98.777496, 14.0], [99.9897, 17.0], [110.023399, 19.0], [127.050598, 355.0], [128.034393, 999.0], [129.037903, 37.0], [145.0616, 15.0], [146.044296, 27.0], [147.043701, 36.0], [164.070801, 81.0], [169.097107, 18.0], [186.396896, 18.0], [194.093094, 22.0], [195.076599, 19.0], [195.721695, 17.0], [195.862, 17.0], [209.357605, 16.0], [214.088104, 17.0], [231.114807, 54.0], [239.065796, 64.0], [275.104797, 803.0], [276.107086, 58.0], [342.148987, 23.0], [422.155212, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 128.0841 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E7:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345995", "EXTRACTSCAN": "24456", "SCANS": "24456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-2970000000-da97ff86364db47f81a1"}, "peaks": [[53.826, 99.0], [59.0131, 483.0], [73.028999, 222.0], [80.379204, 135.0], [106.089302, 141.0], [125.060204, 157.0], [129.411499, 141.0], [145.087402, 369.0], [155.108093, 765.0], [159.066605, 208.0], [171.102798, 432.0], [183.120499, 175.0], [196.992599, 145.0], [199.097595, 334.0], [201.1138, 183.0], [217.108307, 816.0], [231.124802, 157.0], [291.146088, 999.0], [291.178589, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:102040 (delta mass: 43.9972 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_1:scan:2825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345996", "EXTRACTSCAN": "24457", "SCANS": "24457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-b3a78c108488286e594a"}, "peaks": [[79.956299, 22.0], [96.959, 15.0], [145.065094, 200.0], [145.101196, 19.0], [147.026703, 38.0], [147.044403, 36.0], [161.042404, 19.0], [161.059998, 16.0], [161.096497, 34.0], [188.987, 15.0], [189.037598, 999.0], [189.051498, 40.0], [189.070602, 11.0], [189.0914, 347.0], [189.126404, 50.0], [204.989395, 13.0], [232.986206, 19.0], [233.026001, 22.0], [233.062805, 14.0], [233.083206, 94.0], [233.119995, 109.0], [233.154694, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 106.0424 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:1906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345997", "EXTRACTSCAN": "24458", "SCANS": "24458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mi2-0932000000-b60bb76a854baf4eb2e5"}, "peaks": [[57.033901, 24.0], [69.033997, 25.0], [92.994904, 16.0], [93.033997, 57.0], [96.184601, 11.0], [97.029404, 72.0], [104.953201, 14.0], [109.029503, 11.0], [111.0084, 24.0], [111.046097, 12.0], [112.985802, 13.0], [116.995697, 13.0], [117.034302, 113.0], [119.049896, 672.0], [125.097198, 16.0], [145.029099, 999.0], [147.045898, 17.0], [155.070908, 14.0], [157.386002, 12.0], [161.060196, 940.0], [161.071594, 13.0], [161.075394, 15.0], [163.075607, 16.0], [173.002106, 14.0], [173.019394, 12.0], [182.986893, 12.0], [189.055298, 97.0], [193.065308, 15.0], [197.117905, 12.0], [200.996307, 47.0], [203.072006, 239.0], [204.990494, 314.0], [205.009705, 20.0], [205.029205, 12.0], [211.077301, 52.0], [220.985794, 24.0], [221.001404, 28.0], [224.997299, 101.0], [228.989899, 67.0], [229.009598, 19.0], [240.988403, 71.0], [242.987793, 40.0], [243.066803, 41.0], [248.996307, 72.0], [265.18161, 18.0], [268.983307, 74.0], [288.993286, 57.0], [308.997192, 48.0], [309.115692, 707.0], [309.172485, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 411.1386 Da; putative annotation: N/A; putative formula: C16H29NO7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16487_NEG:scan:656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345998", "EXTRACTSCAN": "24459", "SCANS": "24459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1921000000-559f0ec0a33ae782c0d1"}, "peaks": [[83.013397, 42.0], [85.028999, 41.0], [89.0242, 151.0], [89.302597, 28.0], [97.029297, 196.0], [101.0243, 591.0], [103.039703, 56.0], [112.986099, 33.0], [113.024399, 148.0], [113.037201, 29.0], [114.015701, 30.0], [119.035202, 101.0], [125.0448, 32.0], [143.034897, 182.0], [161.0457, 999.0], [163.061401, 386.0], [203.7491, 31.0], [205.071503, 264.0], [247.081696, 100.0], [265.092987, 261.0], [275.660492, 31.0], [277.269287, 32.0], [297.551697, 35.0], [315.704315, 32.0], [325.116211, 168.0], [367.12619, 269.0], [409.13559, 197.0], [419.678101, 32.0], [424.14621, 42.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 172.1257 Da; putative annotation: N/A; putative formula: C13H16)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_52:scan:2759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017345999", "EXTRACTSCAN": "24460", "SCANS": "24460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9551000000-1de1b94b378521651329"}, "peaks": [[54.9426, 167.0], [57.034, 999.0], [57.037201, 317.0], [57.8853, 156.0], [59.013302, 936.0], [61.0415, 175.0], [64.191101, 171.0], [71.013199, 199.0], [71.049797, 295.0], [73.029099, 361.0], [83.0495, 163.0], [85.029099, 382.0], [87.007896, 307.0], [95.049896, 235.0], [95.289398, 163.0], [96.959801, 224.0], [97.028999, 272.0], [97.065598, 167.0], [99.044502, 224.0], [106.911003, 179.0], [109.065002, 230.0], [111.044403, 262.0], [111.080498, 169.0], [113.023804, 168.0], [121.065804, 212.0], [123.0812, 246.0], [126.904099, 326.0], [129.038803, 157.0], [133.065399, 190.0], [133.6651, 171.0], [135.831207, 164.0], [149.096497, 238.0], [173.096695, 215.0], [189.129196, 217.0], [199.149597, 402.0], [201.1297, 197.0], [203.108307, 243.0], [215.142899, 235.0], [217.123703, 333.0], [217.159698, 753.0], [237.311493, 178.0], [243.138596, 445.0], [243.176193, 271.0], [261.150513, 525.0], [261.186188, 396.0], [287.164703, 298.0], [305.141693, 328.0], [305.17569, 319.0], [349.125397, 209.0], [349.167786, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxy-2-pyridinecarboxylic acid (delta mass: 43.9889 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346000", "EXTRACTSCAN": "24461", "SCANS": "24461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6900000000-a851a00a1112cc1fe156"}, "peaks": [[55.131302, 36.0], [60.845299, 35.0], [65.689598, 34.0], [66.0336, 157.0], [69.384201, 36.0], [70.704002, 105.0], [76.871201, 39.0], [80.049202, 396.0], [84.721497, 37.0], [94.028603, 464.0], [96.683296, 37.0], [96.780701, 44.0], [108.044098, 999.0], [108.055199, 44.0], [109.015404, 46.0], [110.023499, 71.0], [110.059898, 48.0], [122.023201, 75.0], [124.038803, 96.0], [152.0336, 381.0], [152.079102, 80.0], [152.852097, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 86.0365 Da; putative annotation: 3-HYDROXYBUTANOIC ACID; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S3:scan:224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346001", "EXTRACTSCAN": "24462", "SCANS": "24462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-a09506ef483fbd2c1976"}, "peaks": [[83.016296, 26.0], [96.0448, 114.0], [107.037498, 195.0], [107.046501, 60.0], [108.046204, 211.0], [110.061401, 91.0], [123.035797, 193.0], [136.036606, 102.0], [137.050903, 204.0], [138.054703, 239.0], [150.055405, 999.0], [151.061096, 36.0], [151.068405, 107.0], [152.072693, 609.0], [158.066299, 183.0], [179.059204, 39.0], [194.081406, 344.0], [194.121002, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 765.3958 Da; putative annotation: N/A; putative formula: C41H59N5O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "946.468000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_13RF4435_NEG:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346002", "EXTRACTSCAN": "24463", "SCANS": "24463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900011218-09e9a03022b2e3c2a1de"}, "peaks": [[69.799202, 119.0], [86.3536, 96.0], [89.023003, 119.0], [101.0084, 104.0], [101.023102, 403.0], [101.029404, 100.0], [104.944199, 93.0], [113.023399, 119.0], [143.033798, 105.0], [157.5103, 88.0], [161.044693, 102.0], [163.059998, 269.0], [205.070099, 137.0], [361.416504, 101.0], [520.521179, 99.0], [536.983582, 92.0], [550.944397, 98.0], [615.826416, 106.0], [639.490723, 98.0], [702.163513, 105.0], [737.422302, 116.0], [738.425293, 230.0], [899.464722, 159.0], [900.471313, 999.0], [946.465881, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 104.0629 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346003", "EXTRACTSCAN": "24464", "SCANS": "24464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9710100000-092d361af4d52c0dde1f"}, "peaks": [[54.513699, 160.0], [57.0336, 245.0], [59.012901, 774.0], [71.012703, 420.0], [72.771202, 173.0], [72.991997, 999.0], [73.028503, 776.0], [75.007896, 620.0], [83.012901, 419.0], [83.048897, 294.0], [85.028603, 599.0], [87.007797, 658.0], [87.043999, 312.0], [89.023102, 319.0], [93.8032, 170.0], [95.049301, 281.0], [97.028603, 385.0], [99.007896, 309.0], [99.044296, 563.0], [101.023499, 686.0], [103.002899, 202.0], [109.028503, 411.0], [111.007797, 317.0], [111.044502, 617.0], [113.023697, 330.0], [115.038902, 249.0], [120.097504, 170.0], [121.064499, 378.0], [123.044197, 428.0], [125.060097, 455.0], [127.039902, 191.0], [137.059692, 341.0], [139.039505, 257.0], [141.055206, 328.0], [149.059998, 264.0], [150.067596, 190.0], [151.039597, 256.0], [153.054306, 246.0], [155.032898, 178.0], [160.841904, 213.0], [162.838394, 319.0], [195.066406, 189.0], [220.057404, 418.0], [220.083496, 701.0], [244.294296, 180.0], [303.159485, 231.0], [399.159393, 204.0], [425.189087, 239.0], [461.144287, 841.0], [461.202301, 577.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 230.0947 Da; putative annotation: N/A; putative formula: C9H14N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346004", "EXTRACTSCAN": "24465", "SCANS": "24465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9810100000-45e0bf9f7f7c3f484959"}, "peaks": [[57.033401, 332.0], [59.012901, 633.0], [71.012802, 429.0], [72.992104, 926.0], [73.028503, 842.0], [75.007797, 605.0], [83.012901, 205.0], [83.049103, 221.0], [85.028503, 466.0], [87.007797, 560.0], [87.043999, 243.0], [95.0494, 261.0], [97.028198, 374.0], [99.007599, 265.0], [99.044098, 377.0], [101.0233, 370.0], [107.048897, 298.0], [109.028397, 342.0], [109.064697, 184.0], [111.007301, 228.0], [111.044197, 295.0], [113.023399, 291.0], [115.039398, 243.0], [116.927696, 209.0], [121.064796, 264.0], [123.0438, 339.0], [125.059998, 225.0], [127.039398, 185.0], [129.018402, 195.0], [135.080597, 202.0], [137.059494, 293.0], [139.039093, 203.0], [149.059906, 297.0], [161.059799, 249.0], [163.075302, 280.0], [165.054901, 178.0], [175.076096, 238.0], [177.092407, 222.0], [179.070496, 175.0], [189.055405, 179.0], [189.091507, 206.0], [191.070801, 193.0], [201.0923, 268.0], [215.070099, 172.0], [217.085495, 207.0], [220.503601, 454.0], [247.097107, 206.0], [379.139893, 196.0], [423.132202, 283.0], [455.156403, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 87.0322 Da; putative annotation: N/A; putative formula: C3H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346005", "EXTRACTSCAN": "24466", "SCANS": "24466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fba-4970000000-d5faf5a848a44fd932ec"}, "peaks": [[59.012798, 188.0], [78.958199, 131.0], [85.608002, 131.0], [86.023804, 164.0], [87.007896, 181.0], [88.039101, 164.0], [89.023598, 392.0], [96.959198, 140.0], [101.0233, 243.0], [102.323898, 99.0], [104.034302, 480.0], [110.764397, 116.0], [114.055603, 157.0], [126.054604, 553.0], [128.034302, 999.0], [137.650894, 120.0], [144.065796, 211.0], [158.046005, 146.0], [188.055801, 189.0], [200.056, 528.0], [206.215195, 119.0], [221.887497, 153.0], [247.982101, 364.0], [248.075897, 569.0], [266.087799, 247.0], [290.088501, 240.0], [292.914612, 142.0], [299.0177, 349.0], [309.450409, 115.0], [428.08429, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 59.9254 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346006", "EXTRACTSCAN": "24467", "SCANS": "24467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-1980000000-967e72a977968fe60042"}, "peaks": [[59.012901, 18.0], [75.007698, 269.0], [78.957901, 236.0], [94.9561, 36.0], [96.9589, 38.0], [96.968498, 93.0], [102.955902, 21.0], [118.9562, 31.0], [120.953796, 27.0], [126.9879, 22.0], [129.0186, 79.0], [134.951096, 204.0], [135.0289, 366.0], [136.938904, 55.0], [136.949097, 42.0], [138.9207, 47.0], [140.917206, 289.0], [144.972, 35.0], [146.951096, 89.0], [154.983002, 22.0], [156.912903, 126.0], [159.0289, 19.0], [164.944, 360.0], [164.960602, 21.0], [167.082001, 21.0], [170.890594, 48.0], [170.969604, 17.0], [180.923096, 43.0], [186.938797, 54.0], [188.962097, 137.0], [190.959503, 45.0], [192.974792, 50.0], [194.936905, 34.0], [195.050507, 853.0], [197.055405, 40.0], [198.903198, 19.0], [206.973999, 17.0], [208.970596, 721.0], [216.914993, 44.0], [218.868393, 449.0], [226.981293, 60.0], [236.879196, 999.0], [236.899597, 30.0], [236.964203, 107.0], [236.984299, 227.0], [254.867798, 121.0], [254.976303, 80.0], [255.002106, 42.0], [255.071304, 43.0], [255.097397, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 106.0269 Da; putative annotation: N/A; putative formula: C3H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:6562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346007", "EXTRACTSCAN": "24468", "SCANS": "24468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rk9-5920000000-f82a05ffbdbeb766c6d7"}, "peaks": [[61.9879, 258.0], [61.988098, 257.0], [66.034103, 309.0], [66.034401, 557.0], [66.034599, 766.0], [66.034897, 635.0], [66.035103, 377.0], [92.050301, 242.0], [92.050697, 288.0], [92.051102, 206.0], [94.029297, 218.0], [94.029701, 300.0], [94.030197, 250.0], [96.0448, 351.0], [96.045197, 563.0], [96.0457, 609.0], [96.046097, 417.0], [96.0466, 220.0], [108.044601, 511.0], [108.045097, 861.0], [108.045601, 999.0], [108.046204, 697.0], [108.0467, 369.0], [124.039597, 386.0], [124.040298, 598.0], [124.040901, 564.0], [124.041603, 345.0], [146.045593, 257.0], [146.046402, 272.0], [152.034302, 211.0], [152.035202, 348.0], [152.036102, 354.0], [152.037003, 220.0], [154.048798, 207.0], [154.049805, 443.0], [154.050705, 695.0], [154.051605, 691.0], [154.052505, 443.0], [154.053406, 210.0], [182.045593, 309.0], [182.046799, 317.0], [182.047897, 202.0], [184.060699, 294.0], [184.061905, 371.0], [184.063095, 269.0], [214.069702, 399.0], [214.071198, 674.0], [214.072693, 794.0], [214.074203, 563.0], [214.075699, 305.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 304.1324 Da; putative annotation: N/A; putative formula: C18H16N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346008", "EXTRACTSCAN": "24469", "SCANS": "24469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-7920010000-de19e2ea723d383cd294"}, "peaks": [[57.0336, 253.0], [59.012901, 963.0], [71.012901, 589.0], [72.992203, 948.0], [73.028503, 732.0], [75.007797, 781.0], [83.012901, 283.0], [83.048897, 266.0], [85.028503, 613.0], [87.008003, 649.0], [87.0439, 262.0], [95.049004, 253.0], [97.028297, 504.0], [99.007896, 537.0], [99.044197, 392.0], [101.0233, 447.0], [107.049301, 290.0], [109.028801, 301.0], [109.0644, 259.0], [111.008003, 248.0], [111.044098, 438.0], [113.023598, 407.0], [113.059799, 380.0], [115.919899, 389.0], [116.927696, 400.0], [123.044403, 380.0], [125.059601, 380.0], [127.0392, 380.0], [129.018494, 265.0], [137.059906, 436.0], [139.039001, 233.0], [147.044601, 306.0], [151.039993, 444.0], [151.075699, 255.0], [153.054794, 270.0], [160.841599, 528.0], [162.838898, 419.0], [163.075394, 461.0], [165.055405, 286.0], [179.070908, 396.0], [189.091904, 240.0], [205.087494, 236.0], [218.965897, 702.0], [218.992996, 999.0], [229.086197, 344.0], [231.1035, 270.0], [275.126587, 239.0], [303.132996, 286.0], [541.163818, 446.0], [541.240784, 841.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 86.929 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:2253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346009", "EXTRACTSCAN": "24470", "SCANS": "24470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3910000000-333221efcc1a2322046e"}, "peaks": [[64.768097, 72.0], [72.009003, 103.0], [80.180901, 84.0], [84.9366, 133.0], [85.944603, 269.0], [87.406998, 81.0], [90.369003, 82.0], [103.931198, 178.0], [107.049896, 197.0], [119.049896, 117.0], [120.314697, 90.0], [132.045502, 98.0], [134.061096, 999.0], [162.983002, 81.0], [190.980103, 93.0], [191.986298, 215.0], [192.994003, 290.0], [208.990005, 144.0], [226.999405, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 338.1362 Da; putative annotation: N/A; putative formula: C17H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:1608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346010", "EXTRACTSCAN": "24471", "SCANS": "24471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbc-9601310000-228635e6377929457f4c"}, "peaks": [[50.0089, 44.0], [58.005199, 64.0], [59.013199, 999.0], [64.134102, 52.0], [65.091698, 50.0], [67.6269, 53.0], [69.864799, 58.0], [71.013298, 842.0], [72.992599, 101.0], [73.0289, 189.0], [79.880501, 48.0], [85.029198, 186.0], [89.024399, 389.0], [100.245003, 61.0], [101.0243, 601.0], [103.039902, 421.0], [119.034798, 187.0], [125.024399, 412.0], [163.061295, 460.0], [247.082199, 150.0], [307.102997, 528.0], [441.177094, 904.0], [457.371796, 270.0], [485.876587, 68.0], [501.197601, 191.0], [501.358887, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 312.0933 Da; putative annotation: N/A; putative formula: C17H16N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1001:scan:1893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346011", "EXTRACTSCAN": "24472", "SCANS": "24472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-0900300000-c50f6b758a52a22a458e"}, "peaks": [[121.029602, 62.0], [123.045197, 115.0], [133.029602, 93.0], [134.037399, 143.0], [135.045197, 966.0], [137.024506, 30.0], [161.024399, 387.0], [178.027206, 11.0], [179.034897, 999.0], [202.078796, 13.0], [285.076813, 172.0], [447.129211, 965.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 175.0956 Da; putative annotation: N/A; putative formula: C6H13N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "678.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_27_EMR_04_61_BJ_Hilic_neg-EMR_04_61_BJ:scan:2023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346012", "EXTRACTSCAN": "24473", "SCANS": "24473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0301139000-7ad0ba753d06baa94728"}, "peaks": [[101.023102, 63.0], [131.081299, 107.0], [161.038696, 16.0], [161.048996, 16.0], [174.087906, 185.0], [179.055893, 37.0], [214.048203, 27.0], [341.108612, 92.0], [383.12149, 61.0], [425.146088, 51.0], [426.152313, 39.0], [480.959198, 55.0], [502.904602, 56.0], [503.131409, 14.0], [503.161896, 441.0], [678.206177, 65.0], [678.257629, 999.0], [678.309814, 32.0], [678.341492, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 880.4686 Da; putative annotation: N/A; putative formula: C46H72O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1059.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346013", "EXTRACTSCAN": "24474", "SCANS": "24474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6900000010-f5f53569607c6b8a5c73"}, "peaks": [[71.016701, 44.0], [85.029404, 50.0], [89.027, 65.0], [95.016602, 32.0], [101.024597, 162.0], [113.024696, 435.0], [119.035896, 111.0], [131.035294, 22.0], [139.003601, 397.0], [140.004501, 12.0], [143.032593, 52.0], [149.046906, 59.0], [157.016403, 32.0], [161.044205, 83.0], [162.047897, 17.0], [179.055603, 422.0], [180.057999, 13.0], [289.056396, 25.0], [491.723694, 12.0], [529.344971, 11.0], [569.38501, 11.0], [589.375916, 49.0], [590.369385, 11.0], [601.374023, 11.0], [633.365295, 12.0], [643.385315, 14.0], [656.564209, 10.0], [657.400879, 12.0], [703.408508, 31.0], [729.384888, 105.0], [730.399414, 27.0], [775.428284, 23.0], [776.432617, 10.0], [835.445007, 26.0], [836.471619, 10.0], [879.438477, 164.0], [880.439514, 58.0], [880.530029, 12.0], [881.440186, 10.0], [1013.517212, 10.0], [1014.524719, 12.0], [1015.521484, 21.0], [1016.548279, 14.0], [1059.501709, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ALPHA-ACETYL-ASPARAGINE (delta mass: 251.943 Da; putative annotation: N/A; putative formula: C5H5N2O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_G:scan:2511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346014", "EXTRACTSCAN": "24475", "SCANS": "24475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-1901000000-f479f66d7241d5539f04"}, "peaks": [[58.028301, 67.0], [59.012402, 99.0], [70.028397, 52.0], [72.800003, 14.0], [96.007797, 41.0], [111.055099, 29.0], [114.018402, 109.0], [119.015503, 75.0], [129.065903, 14.0], [131.044998, 73.0], [155.045197, 741.0], [156.048706, 11.0], [173.055893, 999.0], [174.058807, 13.0], [232.924805, 27.0], [329.201904, 64.0], [347.213501, 46.0], [381.112915, 10.0], [389.271515, 127.0], [407.281891, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 177.99 Da; putative annotation: N/A; putative formula: C8H2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:6050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346015", "EXTRACTSCAN": "24476", "SCANS": "24476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2941000000-d3924dfa30f56dfc4e40"}, "peaks": [[54.0779, 64.0], [59.013302, 117.0], [60.314499, 82.0], [73.0924, 94.0], [74.9907, 277.0], [80.539001, 75.0], [84.587402, 87.0], [89.0242, 163.0], [99.7705, 90.0], [101.042999, 110.0], [112.203697, 86.0], [113.024902, 112.0], [119.035301, 99.0], [119.485603, 76.0], [131.553207, 91.0], [149.064301, 145.0], [153.432999, 94.0], [161.024704, 143.0], [161.045593, 131.0], [161.060806, 116.0], [163.040695, 268.0], [165.055695, 115.0], [169.014999, 118.0], [175.040298, 104.0], [179.035507, 152.0], [187.040207, 175.0], [189.020203, 93.0], [190.027405, 109.0], [191.035202, 142.0], [191.056107, 999.0], [191.063599, 116.0], [193.014297, 180.0], [196.715805, 86.0], [203.035797, 266.0], [205.0504, 453.0], [207.031799, 130.0], [208.259094, 94.0], [225.361603, 84.0], [228.556595, 99.0], [231.0298, 416.0], [235.025101, 91.0], [241.566101, 99.0], [249.040802, 107.0], [294.391296, 89.0], [316.395996, 109.0], [337.020813, 231.0], [351.036713, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 185.009 Da; putative annotation: N/A; putative formula: C3H8NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346016", "EXTRACTSCAN": "24477", "SCANS": "24477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-0913500000-983be52f849caac1b324"}, "peaks": [[148.740997, 77.0], [148.752701, 161.0], [173.528305, 214.0], [173.547104, 999.0], [184.001007, 799.0], [286.03241, 395.0], [304.040588, 85.0], [341.104614, 127.0], [346.056305, 101.0], [364.064392, 504.0], [406.073914, 511.0], [436.085693, 344.0], [466.095886, 566.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 35.9843 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346017", "EXTRACTSCAN": "24478", "SCANS": "24478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-3609000000-e3d1e60a24b9d9c25b29"}, "peaks": [[52.6348, 161.0], [56.002102, 182.0], [56.701801, 156.0], [59.013699, 156.0], [64.176003, 149.0], [76.9646, 146.0], [89.024002, 175.0], [113.0242, 230.0], [114.447304, 160.0], [125.035599, 196.0], [160.841705, 872.0], [169.097702, 207.0], [199.006393, 158.0], [304.277802, 165.0], [305.088013, 367.0], [315.167999, 999.0], [316.101807, 210.0], [333.127289, 310.0], [336.006989, 175.0], [351.02179, 222.0], [351.171906, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 740.401 Da; putative annotation: N/A; putative formula: C40H52N8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.462000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346018", "EXTRACTSCAN": "24479", "SCANS": "24479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly2-9610001200-81149af58dccde5a2fbe"}, "peaks": [[71.012901, 420.0], [73.028702, 99.0], [77.779099, 99.0], [81.412003, 94.0], [83.012901, 154.0], [85.028397, 254.0], [89.023399, 390.0], [89.129601, 93.0], [97.042297, 102.0], [99.044197, 999.0], [101.023499, 672.0], [111.320999, 121.0], [113.023598, 444.0], [119.905899, 105.0], [124.015602, 105.0], [125.023598, 96.0], [143.084503, 99.0], [161.045395, 123.0], [187.838806, 91.0], [192.113495, 112.0], [218.091293, 183.0], [229.439301, 108.0], [295.838013, 100.0], [303.511108, 175.0], [403.59671, 90.0], [467.302002, 163.0], [527.058472, 95.0], [530.446228, 107.0], [611.342773, 231.0], [629.35553, 225.0], [757.403992, 576.0], [775.414673, 143.0], [857.450195, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 612.5553 Da; putative annotation: N/A; putative formula: C35H72N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.578000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:662_SFG-WM_n:scan:3813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346019", "EXTRACTSCAN": "24480", "SCANS": "24480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxu-1193010000-5d3493da8a533f2465a9"}, "peaks": [[78.958099, 231.0], [88.697403, 32.0], [96.968597, 57.0], [100.932503, 37.0], [115.919098, 38.0], [152.995102, 319.0], [167.091293, 34.0], [190.960007, 28.0], [217.122498, 30.0], [223.000793, 199.0], [241.011505, 897.0], [259.022308, 60.0], [259.242615, 56.0], [269.216187, 52.0], [269.248505, 999.0], [297.036987, 110.0], [303.232391, 957.0], [305.03949, 70.0], [315.044891, 34.0], [405.23941, 233.0], [510.417206, 37.0], [567.293091, 153.0], [585.30011, 75.0], [590.68573, 42.0], [871.530212, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 49.9968 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_VX3T2:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346020", "EXTRACTSCAN": "24481", "SCANS": "24481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0009000000-99788e96e0592b7e28c0"}, "peaks": [[169.087402, 72.0], [183.013306, 75.0], [339.143311, 136.0], [339.200012, 999.0], [361.199585, 849.0], [369.225311, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_O:scan:582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346021", "EXTRACTSCAN": "24482", "SCANS": "24482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-272c6917eb272dfe2063"}, "peaks": [[79.957199, 10.0], [80.964996, 12.0], [111.006104, 12.0], [134.061096, 341.0], [135.045105, 243.0], [135.064697, 12.0], [168.990295, 11.0], [178.050995, 999.0], [178.920898, 13.0], [179.054199, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 13.3711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Serum-1:scan:14627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346022", "EXTRACTSCAN": "24483", "SCANS": "24483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0109000000-212b873dd26702e10955"}, "peaks": [[146.061203, 17.0], [147.046402, 51.0], [148.048004, 17.0], [163.088104, 53.0], [164.070404, 71.0], [175.087997, 89.0], [217.000793, 13.0], [250.120193, 14.0], [255.229401, 13.0], [267.150604, 31.0], [283.261505, 21.0], [288.802002, 13.0], [305.10199, 16.0], [305.240112, 11.0], [305.25, 11.0], [309.129089, 14.0], [310.136993, 60.0], [311.138794, 999.0], [311.166595, 13.0], [312.142609, 361.0], [313.145905, 61.0], [314.1521, 16.0], [321.149811, 16.0], [323.147308, 10.0], [323.186798, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglucosamine (delta mass: 362.1028 Da; putative annotation: N/A; putative formula: C20H10N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346023", "EXTRACTSCAN": "24484", "SCANS": "24484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-9612030000-91d18fb16129dd78a282"}, "peaks": [[55.8223, 129.0], [56.342201, 136.0], [57.973999, 166.0], [59.012501, 999.0], [67.442101, 130.0], [70.958603, 154.0], [71.012299, 937.0], [73.028099, 194.0], [83.012299, 286.0], [85.028, 336.0], [89.023003, 599.0], [95.495399, 151.0], [101.023003, 970.0], [113.0233, 289.0], [119.033501, 283.0], [125.094902, 161.0], [125.699501, 144.0], [151.075104, 474.0], [165.054794, 317.0], [197.740295, 184.0], [200.6026, 154.0], [202.063904, 227.0], [252.412506, 189.0], [299.118713, 178.0], [317.125488, 326.0], [332.150391, 994.0], [494.867798, 204.0], [538.193481, 884.0], [541.850281, 177.0], [582.183777, 682.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 384.1438 Da; putative annotation: N/A; putative formula: C20H32O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098479_n:scan:866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346024", "EXTRACTSCAN": "24485", "SCANS": "24485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-4930000000-10af3955e5f1aa600104"}, "peaks": [[59.012299, 395.0], [59.579399, 110.0], [63.1618, 119.0], [73.027901, 316.0], [85.028297, 156.0], [89.022903, 246.0], [101.023102, 392.0], [124.987396, 133.0], [126.242996, 123.0], [133.1008, 459.0], [163.060699, 401.0], [177.091095, 999.0], [187.220306, 164.0], [195.102203, 211.0], [205.071396, 339.0], [221.081802, 366.0], [232.121994, 169.0], [239.092194, 285.0], [400.229797, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 278.0464 Da; putative annotation: N/A; putative formula: C13H15N2O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346025", "EXTRACTSCAN": "24486", "SCANS": "24486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-6961100000-7baeb394cc3548e6fa20"}, "peaks": [[51.811298, 43.0], [59.012402, 209.0], [71.012497, 330.0], [72.991699, 307.0], [75.007301, 276.0], [83.899597, 48.0], [85.027901, 403.0], [87.007301, 104.0], [89.022903, 65.0], [90.969902, 110.0], [99.007401, 75.0], [103.002098, 80.0], [103.7556, 48.0], [111.048698, 49.0], [113.023102, 207.0], [115.002296, 64.0], [118.964897, 999.0], [124.229797, 48.0], [142.965607, 70.0], [144.980896, 68.0], [146.960007, 210.0], [165.090897, 227.0], [168.980698, 277.0], [170.960602, 63.0], [172.974792, 79.0], [174.955597, 121.0], [174.991592, 64.0], [196.9758, 216.0], [258.977814, 422.0], [263.023895, 257.0], [265.041992, 59.0], [267.054688, 475.0], [282.471588, 52.0], [295.050415, 693.0], [295.083588, 71.0], [309.065186, 90.0], [317.069489, 95.0], [337.060913, 105.0], [365.0513, 61.0], [425.073914, 91.0], [471.082306, 56.0], [471.221893, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 116.011 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:2647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346026", "EXTRACTSCAN": "24487", "SCANS": "24487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0900000000-bd8bd2576736ba411fb5"}, "peaks": [[88.043999, 255.0], [106.0429, 249.0], [107.0485, 999.0], [119.051102, 724.0], [122.028503, 200.0], [136.077499, 352.0], [149.042496, 74.0], [163.041199, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 133.0369 Da; putative annotation: N/A; putative formula: C4H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:4942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346027", "EXTRACTSCAN": "24488", "SCANS": "24488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gr-9310000000-b6cb2c56b7da94b492aa"}, "peaks": [[43.0154, 200.0], [44.364101, 171.0], [44.999199, 200.0], [46.997799, 171.0], [52.590801, 171.0], [53.0392, 171.0], [55.0173, 171.0], [56.019402, 171.0], [59.012001, 999.0], [59.698399, 171.0], [60.014801, 400.0], [61.016201, 200.0], [61.986099, 171.0], [69.030197, 171.0], [71.012901, 599.0], [72.012299, 200.0], [73.029602, 599.0], [74.0298, 400.0], [75.029602, 171.0], [76.034798, 171.0], [78.860703, 171.0], [79.014297, 171.0], [83.013802, 200.0], [84.015503, 200.0], [85.025902, 200.0], [89.022903, 799.0], [90.0242, 400.0], [91.0271, 400.0], [97.026497, 599.0], [98.0355, 200.0], [101.024597, 599.0], [102.025803, 400.0], [103.030403, 200.0], [104.0271, 200.0], [113.020302, 400.0], [114.029503, 400.0], [115.029701, 200.0], [116.034203, 200.0], [120.040604, 200.0], [121.040398, 200.0], [131.031906, 200.0], [132.0345, 200.0], [161.035294, 200.0], [164.048996, 200.0], [180.052795, 171.0], [222.076706, 171.0], [255.082504, 171.0], [281.243896, 171.0], [283.265015, 200.0], [284.264008, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 237.0108 Da; putative annotation: N/A; putative formula: C11H3N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-06-ESIneg_01_30829:scan:1269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346028", "EXTRACTSCAN": "24489", "SCANS": "24489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022j-9300000000-d6d76675ec7fccaa3e70"}, "peaks": [[69.082703, 158.0], [71.0131, 150.0], [74.289101, 143.0], [74.990799, 999.0], [75.008698, 127.0], [75.255798, 131.0], [75.339996, 135.0], [75.402, 89.0], [89.024002, 528.0], [90.026901, 204.0], [95.952698, 251.0], [96.862503, 147.0], [96.960197, 239.0], [96.969704, 239.0], [97.074501, 154.0], [98.9562, 166.0], [98.969299, 89.0], [101.466698, 81.0], [112.987602, 162.0], [113.002502, 77.0], [113.0252, 517.0], [119.034203, 208.0], [131.035095, 208.0], [131.054504, 93.0], [161.0448, 112.0], [187.151199, 123.0], [266.097992, 177.0], [386.064392, 162.0], [386.1008, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Noroxymorphone (delta mass: 157.9366 Da; putative annotation: N/A; putative formula: CH6OP4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B5:scan:4412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346029", "EXTRACTSCAN": "24490", "SCANS": "24490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0091500000-7cbea533997875457365"}, "peaks": [[79.957603, 50.0], [80.965401, 34.0], [120.013, 65.0], [135.0457, 11.0], [202.088501, 79.0], [213.080399, 10.0], [227.0961, 68.0], [233.065399, 58.0], [240.104599, 15.0], [241.112793, 21.0], [242.119904, 406.0], [242.152206, 13.0], [243.066299, 17.0], [245.083801, 64.0], [246.078003, 88.0], [260.093689, 13.0], [268.099304, 46.0], [276.108795, 18.0], [277.056213, 84.0], [284.093597, 12.0], [286.109985, 819.0], [320.097595, 101.0], [325.040588, 108.0], [325.087585, 12.0], [326.037903, 17.0], [357.01181, 81.0], [364.088409, 19.0], [400.054688, 99.0], [400.181793, 12.0], [444.044891, 999.0], [444.171387, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 70.0821 Da; putative annotation: N/A; putative formula: C5H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC08:scan:9352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346030", "EXTRACTSCAN": "24491", "SCANS": "24491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-52d62360e52e63cfb14a"}, "peaks": [[312.147797, 304.0], [313.142212, 41.0], [313.142212, 535.0], [313.142212, 999.0], [313.145111, 133.0], [313.145111, 338.0], [313.145111, 642.0], [313.145111, 821.0], [313.147888, 364.0], [313.147888, 444.0], [313.147888, 772.0], [313.150696, 157.0], [313.150696, 367.0], [313.150696, 528.0], [313.153503, 402.0], [313.156311, 307.0], [313.386902, 318.0], [313.403809, 164.0], [314.076385, 104.0], [314.152405, 364.0], [314.312897, 123.0], [314.425598, 178.0], [314.591888, 41.0], [365.214203, 263.0], [365.308289, 371.0], [383.155212, 311.0], [383.217407, 500.0], [383.22049, 333.0], [383.223602, 297.0], [383.226715, 577.0], [383.23291, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 98.047 Da; putative annotation: N/A; putative formula: C4H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S1_W1:scan:1775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346031", "EXTRACTSCAN": "24492", "SCANS": "24492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-0c38731114956569efc3"}, "peaks": [[95.062401, 57.0], [112.050797, 123.0], [116.069504, 125.0], [123.056396, 999.0], [137.069901, 408.0], [164.073898, 223.0], [176.073395, 385.0], [280.1297, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 4,6-difluoro-1H-indole-2-carboxylate (delta mass: 71.0061 Da; putative annotation: N/A; putative formula: CH2N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ga.mo._1-D,8_01_16845:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346032", "EXTRACTSCAN": "24493", "SCANS": "24493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0090000000-518259b145201933dc08"}, "peaks": [[210.030304, 999.0], [211.031998, 102.0], [223.037003, 11.0], [238.024994, 90.0], [239.028503, 18.0], [253.047607, 628.0], [254.052597, 97.0], [281.044495, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 62.0158 Da; putative annotation: N/A; putative formula: C5H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_035:scan:1512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346033", "EXTRACTSCAN": "24494", "SCANS": "24494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-6900000000-5c378d8b59a4af662d1b"}, "peaks": [[57.033699, 589.0], [59.012699, 879.0], [71.013, 332.0], [72.992302, 760.0], [73.028198, 272.0], [87.007301, 343.0], [107.050201, 358.0], [121.065102, 469.0], [123.079803, 432.0], [131.084595, 333.0], [135.044098, 421.0], [137.058395, 329.0], [149.058105, 428.0], [149.095505, 999.0], [165.0896, 524.0], [193.086594, 466.0], [237.071396, 394.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 144.0788 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:15055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346034", "EXTRACTSCAN": "24495", "SCANS": "24495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2920000000-ba8329541a21c1369877"}, "peaks": [[50.018501, 28.0], [51.007702, 38.0], [61.455799, 29.0], [71.013199, 33.0], [71.070801, 29.0], [75.007698, 35.0], [76.5513, 35.0], [80.361504, 30.0], [85.028603, 49.0], [85.292099, 31.0], [87.007797, 179.0], [89.023903, 29.0], [93.736099, 36.0], [97.028702, 57.0], [99.007896, 97.0], [103.162399, 27.0], [109.541, 27.0], [111.008202, 40.0], [113.023804, 67.0], [115.0756, 999.0], [122.083397, 32.0], [129.018799, 156.0], [141.018494, 141.0], [148.951996, 141.0], [154.694901, 29.0], [159.029205, 187.0], [160.787796, 29.0], [169.086807, 56.0], [174.9561, 48.0], [177.040207, 212.0], [197.081696, 68.0], [215.9534, 33.0], [217.454193, 37.0], [217.464493, 45.0], [222.553802, 32.0], [233.747696, 39.0], [254.546402, 33.0], [257.10321, 146.0], [275.113892, 111.0], [283.781494, 35.0], [303.498993, 44.0], [320.893402, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 446.1655 Da; putative annotation: N/A; putative formula: C20H27N6O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096925_n:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346035", "EXTRACTSCAN": "24496", "SCANS": "24496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-2910000000-3512e3433842efe5d839"}, "peaks": [[71.012199, 333.0], [73.028099, 303.0], [97.027802, 279.0], [101.023102, 823.0], [102.955002, 249.0], [142.614807, 125.0], [143.0336, 165.0], [143.708206, 136.0], [145.060806, 129.0], [152.518005, 160.0], [159.065002, 244.0], [161.044601, 999.0], [226.299103, 144.0], [249.979507, 138.0], [279.106689, 157.0], [331.987701, 156.0], [441.162598, 161.0], [442.903107, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 256.0816 Da; putative annotation: N/A; putative formula: C10H16N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096991_n:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346036", "EXTRACTSCAN": "24497", "SCANS": "24497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4729310000-17d7d9b7232b2485b0b7"}, "peaks": [[57.030899, 36.0], [59.012402, 58.0], [61.2449, 34.0], [64.016098, 35.0], [67.349503, 39.0], [71.012497, 71.0], [75.007202, 142.0], [78.191002, 40.0], [83.012199, 82.0], [89.022697, 85.0], [90.582603, 42.0], [113.022301, 52.0], [125.022903, 49.0], [131.969696, 41.0], [148.224396, 45.0], [154.997894, 131.0], [165.054398, 108.0], [170.021194, 232.0], [195.065598, 362.0], [214.743103, 41.0], [225.076294, 249.0], [329.103699, 61.0], [344.126892, 137.0], [359.150085, 999.0], [407.169708, 358.0], [431.426788, 55.0], [531.559998, 52.0], [544.097107, 46.0], [587.77063, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 18.9094 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "128.934000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:extraction_blank_2:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346037", "EXTRACTSCAN": "24498", "SCANS": "24498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056a-9200000000-3b42dd75279d2077d8e6"}, "peaks": [[51.516201, 407.0], [56.476299, 388.0], [76.589798, 465.0], [78.720299, 474.0], [84.943497, 999.0], [85.453201, 492.0], [86.413002, 425.0], [99.926903, 663.0], [109.178596, 554.0], [110.023903, 490.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 54.0064 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_AAM_S1_W1:scan:933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346038", "EXTRACTSCAN": "24499", "SCANS": "24499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06za-9000000000-42bf5d0eb82b7099637e"}, "peaks": [[59.013199, 602.0], [60.019199, 304.0], [61.988899, 411.0], [71.013496, 220.0], [73.028702, 335.0], [80.966499, 999.0], [85.032097, 241.0], [97.030602, 515.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 242.0422 Da; putative annotation: N/A; putative formula: C10H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346039", "EXTRACTSCAN": "24500", "SCANS": "24500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v59-3912000000-3fcaebc31a729bdd8e5d"}, "peaks": [[51.227402, 55.0], [55.1703, 59.0], [59.013199, 475.0], [59.3442, 47.0], [64.4953, 55.0], [65.280197, 50.0], [71.013397, 92.0], [83.455704, 57.0], [86.161598, 59.0], [89.024002, 174.0], [91.913498, 118.0], [93.034302, 304.0], [101.0242, 98.0], [103.003502, 999.0], [111.045197, 246.0], [123.008698, 88.0], [124.8088, 59.0], [125.024101, 126.0], [126.988899, 69.0], [137.024094, 77.0], [139.991592, 57.0], [146.446503, 61.0], [151.003693, 218.0], [155.035004, 172.0], [169.014206, 753.0], [170.017807, 63.0], [171.029694, 110.0], [173.045395, 959.0], [191.056305, 137.0], [211.024796, 175.0], [241.033203, 201.0], [271.045685, 127.0], [331.066986, 703.0], [332.069489, 102.0], [369.079315, 127.0], [388.558594, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdesmethoxycurcumin (delta mass: 164.1042 Da; putative annotation: N/A; putative formula: C11H16O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-MS-16-Neg_01_5830:scan:2203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346040", "EXTRACTSCAN": "24501", "SCANS": "24501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0597300000-10d84a89cebe3edba5b1"}, "peaks": [[119.035797, 805.0], [143.038193, 895.0], [225.873993, 954.0], [255.007401, 328.0], [269.048004, 999.0], [269.687988, 343.0], [307.098999, 999.0], [357.133606, 582.0], [389.105988, 522.0], [471.18399, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 158.0736 Da; putative annotation: N/A; putative formula: C4H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346041", "EXTRACTSCAN": "24502", "SCANS": "24502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7900000000-1bce4f7883b56c308b0e"}, "peaks": [[57.033798, 342.0], [59.012901, 851.0], [71.013, 545.0], [72.992104, 891.0], [73.028503, 999.0], [75.007896, 536.0], [81.033798, 373.0], [83.049103, 201.0], [85.028503, 497.0], [87.0075, 681.0], [87.0439, 217.0], [89.023697, 229.0], [93.033699, 205.0], [97.028397, 385.0], [99.008202, 321.0], [99.044296, 370.0], [101.023598, 319.0], [103.003098, 247.0], [109.0289, 292.0], [109.065002, 285.0], [111.044502, 441.0], [112.039803, 269.0], [113.023399, 552.0], [113.060204, 228.0], [114.055, 250.0], [115.0392, 257.0], [116.927902, 252.0], [121.065102, 246.0], [123.044403, 352.0], [125.023697, 376.0], [125.0606, 398.0], [127.039902, 236.0], [137.059692, 329.0], [139.039398, 387.0], [151.038895, 220.0], [153.054901, 324.0], [160.841599, 345.0], [162.838806, 430.0], [165.055603, 252.0], [165.0914, 199.0], [167.071106, 280.0], [175.076401, 201.0], [177.055695, 204.0], [193.087708, 301.0], [195.067093, 205.0], [200.092896, 237.0], [217.085403, 222.0], [225.777802, 195.0], [225.798599, 292.0], [501.205292, 584.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 60.0212 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:30:scan:1770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346042", "EXTRACTSCAN": "24503", "SCANS": "24503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-156b907fdee4bde86fb7"}, "peaks": [[50.744598, 13.0], [52.635201, 13.0], [68.012901, 11.0], [78.784698, 10.0], [91.054298, 69.0], [99.291, 12.0], [116.049698, 108.0], [117.033699, 46.0], [118.065201, 76.0], [125.882797, 10.0], [126.623901, 12.0], [131.048904, 10.0], [133.064606, 18.0], [144.081604, 14.0], [160.075897, 32.0], [169.786499, 13.0], [174.092407, 20.0], [186.091202, 17.0], [188.071106, 999.0], [204.102203, 15.0], [213.753693, 10.0], [240.464005, 11.0], [248.092697, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 165.0715 Da; putative annotation: N/A; putative formula: C9H12NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_0_QC_Pre_Rg70to1050-CE102040--QC_Run8:scan:3101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346043", "EXTRACTSCAN": "24504", "SCANS": "24504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u0-0900000000-542b3cd03c32822a6547"}, "peaks": [[51.714699, 26.0], [66.975502, 34.0], [69.627197, 37.0], [79.891899, 36.0], [86.433403, 37.0], [92.4692, 35.0], [104.173599, 33.0], [108.737396, 36.0], [108.937401, 47.0], [125.155602, 34.0], [129.662994, 45.0], [147.044693, 72.0], [148.048492, 109.0], [159.018707, 41.0], [164.071899, 744.0], [165.075195, 999.0], [166.054398, 281.0], [167.057404, 182.0], [181.071594, 511.0], [182.074997, 275.0], [286.078186, 38.0], [287.0802, 214.0], [290.065887, 53.0], [303.053101, 86.0], [319.710999, 48.0], [325.045593, 42.0], [331.175415, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 438.2476 Da; putative annotation: N/A; putative formula: C31H35P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T3_neg_2:scan:1706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346044", "EXTRACTSCAN": "24505", "SCANS": "24505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmi-9600012000-b2eea4445f31e03f3493"}, "peaks": [[51.422001, 70.0], [56.3297, 66.0], [57.0336, 116.0], [59.012901, 393.0], [61.028599, 138.0], [69.0336, 169.0], [71.012604, 114.0], [71.0494, 71.0], [72.992104, 283.0], [73.028702, 99.0], [75.007698, 683.0], [75.044296, 194.0], [78.917801, 88.0], [78.972702, 67.0], [79.956398, 94.0], [80.964203, 77.0], [83.049202, 305.0], [85.028702, 121.0], [87.007896, 138.0], [95.048798, 84.0], [96.959198, 186.0], [97.028603, 708.0], [99.0439, 111.0], [101.0233, 457.0], [109.028503, 111.0], [111.044701, 167.0], [113.023102, 346.0], [113.059998, 82.0], [119.033997, 899.0], [125.059402, 101.0], [131.087097, 75.0], [149.060898, 104.0], [153.089294, 81.0], [163.060699, 573.0], [179.072098, 120.0], [182.047806, 73.0], [220.299301, 125.0], [220.322906, 123.0], [227.041, 81.0], [270.0896, 79.0], [303.1698, 80.0], [362.753906, 71.0], [499.274994, 269.0], [509.381989, 77.0], [543.304016, 307.0], [544.3125, 80.0], [557.315491, 159.0], [563.53363, 78.0], [601.313171, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 68.018 Da; putative annotation: N/A; putative formula: C4H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346045", "EXTRACTSCAN": "24506", "SCANS": "24506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-9711000000-a85b057ce46aab52fa64"}, "peaks": [[57.0336, 228.0], [59.012699, 553.0], [68.2938, 152.0], [69.033501, 180.0], [71.012802, 331.0], [72.992104, 479.0], [73.028603, 217.0], [73.378899, 138.0], [74.328102, 150.0], [75.007797, 142.0], [78.958099, 189.0], [79.956398, 153.0], [85.028397, 554.0], [87.007797, 701.0], [89.023499, 189.0], [95.012802, 255.0], [96.959099, 999.0], [97.028503, 230.0], [99.007797, 196.0], [99.044197, 234.0], [100.039497, 418.0], [101.023399, 295.0], [110.023697, 134.0], [112.039299, 610.0], [113.023598, 737.0], [116.927597, 319.0], [121.064598, 145.0], [125.0233, 195.0], [127.0392, 136.0], [128.0345, 220.0], [129.018295, 142.0], [136.039505, 577.0], [137.059998, 152.0], [138.055206, 156.0], [139.039398, 160.0], [144.090698, 138.0], [154.050201, 205.0], [163.076004, 158.0], [168.066299, 353.0], [175.113007, 162.0], [187.074799, 147.0], [201.127304, 157.0], [209.900101, 192.0], [209.911804, 186.0], [234.098404, 358.0], [307.118713, 169.0], [351.10849, 211.0], [394.1185, 137.0], [395.098114, 272.0], [421.078186, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(2-Methoxyethyl)-1H-indole-2-carboxylic acid (delta mass: 42.9905 Da; putative annotation: N/A; putative formula: CHNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC11:scan:34361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346046", "EXTRACTSCAN": "24507", "SCANS": "24507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0920000000-a80b7a6b615d5c5f5e5b"}, "peaks": [[107.387901, 91.0], [116.066399, 935.0], [153.0672, 999.0], [159.055801, 590.0], [198.485306, 91.0], [202.058395, 91.0], [218.085007, 763.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 598.9614 Da; putative annotation: N/A; putative formula: C11H17N5O16P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.984000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SPC-GM_n:scan:3420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346047", "EXTRACTSCAN": "24508", "SCANS": "24508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfu-0194000000-55f46adc717bd91c971e"}, "peaks": [[78.958199, 179.0], [96.968697, 71.0], [111.803802, 23.0], [152.995193, 336.0], [172.651199, 25.0], [205.195007, 29.0], [215.475204, 50.0], [223.001099, 216.0], [240.9888, 19.0], [241.011703, 926.0], [255.233093, 999.0], [256.236603, 66.0], [259.02301, 83.0], [259.243011, 94.0], [297.036987, 137.0], [303.173401, 28.0], [303.233002, 955.0], [304.235809, 76.0], [305.022003, 41.0], [315.047485, 65.0], [391.224396, 224.0], [392.232513, 35.0], [405.654602, 25.0], [553.278381, 155.0], [571.289185, 36.0], [621.056885, 25.0], [857.513916, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 108.0614 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_VAC3T2:scan:931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346048", "EXTRACTSCAN": "24509", "SCANS": "24509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0694200000-d9cf5084084405fcd40a"}, "peaks": [[112.986397, 39.0], [125.060898, 552.0], [151.075699, 17.0], [165.092896, 154.0], [166.100601, 13.0], [180.972702, 14.0], [195.103302, 15.0], [229.090393, 999.0], [248.960999, 55.0], [300.130005, 18.0], [316.948914, 37.0], [355.157593, 493.0], [385.178986, 34.0], [407.280396, 134.0], [407.296295, 14.0], [453.187714, 22.0], [453.213409, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HORDENINE (delta mass: 112.9683 Da; putative annotation: N/A; putative formula: C2H-1N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_5_HILICneg:scan:1250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346049", "EXTRACTSCAN": "24510", "SCANS": "24510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5900000000-e983d230a4550afa35ef"}, "peaks": [[55.654099, 579.0], [59.014198, 726.0], [78.605202, 530.0], [106.041603, 999.0], [122.072899, 799.0], [148.399597, 607.0], [164.107803, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 204.1157 Da; putative annotation: N/A; putative formula: C6H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_053:scan:3456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346050", "EXTRACTSCAN": "24511", "SCANS": "24511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9720000000-4c13adc98ea4d7f69b05"}, "peaks": [[57.033501, 742.0], [59.012798, 999.0], [71.0495, 300.0], [72.991699, 447.0], [73.028198, 676.0], [83.049103, 325.0], [85.028297, 296.0], [85.064903, 160.0], [87.007301, 521.0], [87.0439, 520.0], [95.048698, 205.0], [96.959198, 321.0], [97.028397, 328.0], [97.064697, 338.0], [99.007301, 192.0], [99.043999, 259.0], [109.064598, 261.0], [111.043503, 237.0], [111.080498, 223.0], [113.022797, 241.0], [113.059998, 192.0], [115.039597, 171.0], [121.063698, 179.0], [123.080299, 201.0], [125.0233, 171.0], [125.060204, 253.0], [126.903503, 201.0], [127.0392, 165.0], [127.074799, 177.0], [137.060394, 212.0], [137.0952, 340.0], [139.075104, 246.0], [147.081604, 182.0], [151.112396, 162.0], [153.051102, 173.0], [161.095505, 221.0], [175.111206, 232.0], [177.126801, 189.0], [189.126099, 170.0], [191.105194, 258.0], [191.141998, 184.0], [203.103897, 250.0], [203.142502, 185.0], [207.138794, 190.0], [217.119598, 205.0], [217.160904, 201.0], [231.175507, 302.0], [249.186096, 320.0], [293.172699, 233.0], [381.181885, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 156.0067 Da; putative annotation: N/A; putative formula: C7H8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:2325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346051", "EXTRACTSCAN": "24512", "SCANS": "24512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9740000000-db7fa08474d513b1fdf4"}, "peaks": [[44.995399, 250.0], [55.0173, 214.0], [58.035801, 214.0], [58.8405, 214.0], [59.0131, 749.0], [59.496601, 214.0], [61.985001, 214.0], [66.000298, 214.0], [69.039497, 214.0], [71.011703, 500.0], [72.992401, 214.0], [73.4916, 214.0], [75.012604, 214.0], [85.027199, 749.0], [86.090599, 214.0], [87.004501, 999.0], [89.023003, 500.0], [96.727798, 214.0], [96.956001, 214.0], [97.998001, 214.0], [101.0233, 500.0], [109.029701, 250.0], [109.972298, 214.0], [111.009399, 250.0], [113.024803, 749.0], [119.942101, 500.0], [125.015297, 250.0], [129.016006, 749.0], [148.964905, 214.0], [151.033798, 214.0], [155.906799, 214.0], [159.029999, 250.0], [170.8815, 214.0], [177.038895, 214.0], [180.955399, 214.0], [181.078293, 214.0], [189.152603, 214.0], [199.045395, 214.0], [206.158493, 214.0], [216.946304, 214.0], [232.980606, 214.0], [236.127304, 214.0], [236.920502, 214.0], [255.008606, 214.0], [255.221802, 749.0], [257.1203, 214.0], [261.067688, 214.0], [268.041687, 214.0], [277.029388, 214.0], [283.014404, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 240.9308 Da; putative annotation: N/A; putative formula: CN5O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346052", "EXTRACTSCAN": "24513", "SCANS": "24513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wc9-6900000000-dcc2529c095ec1e98634"}, "peaks": [[40.999802, 73.0], [44.994499, 147.0], [59.015301, 147.0], [60.015999, 73.0], [61.9851, 73.0], [69.030296, 73.0], [70.793999, 73.0], [71.011803, 367.0], [72.0112, 73.0], [73.027298, 572.0], [74.032402, 147.0], [78.955704, 147.0], [81.036003, 147.0], [82.037201, 147.0], [83.013901, 147.0], [84.015602, 73.0], [85.028603, 73.0], [89.023102, 999.0], [90.027, 220.0], [97.032204, 147.0], [98.031502, 147.0], [99.0373, 73.0], [101.023399, 808.0], [102.025902, 294.0], [113.018898, 220.0], [114.031197, 73.0], [115.041901, 73.0], [116.043404, 147.0], [119.035797, 220.0], [120.034599, 220.0], [125.020103, 73.0], [131.030502, 73.0], [138.972107, 73.0], [143.042206, 147.0], [144.035706, 147.0], [150.054504, 73.0], [161.044495, 367.0], [162.048294, 534.0], [178.878204, 367.0], [179.052994, 367.0], [179.877701, 294.0], [180.056793, 294.0], [180.887497, 555.0], [182.898499, 73.0], [198.896896, 73.0], [286.003906, 73.0], [300.052307, 147.0], [383.969513, 73.0], [399.9758, 73.0], [401.988007, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 764.4359 Da; putative annotation: N/A; putative formula: C42H60N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.492000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346053", "EXTRACTSCAN": "24514", "SCANS": "24514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-6920000100-b7300d2d2cc1c64c3d29"}, "peaks": [[71.012901, 614.0], [75.5914, 256.0], [89.0233, 999.0], [96.958298, 271.0], [101.0233, 715.0], [109.837196, 310.0], [110.176598, 296.0], [113.023102, 494.0], [119.034103, 374.0], [154.034302, 289.0], [161.044403, 393.0], [182.420303, 287.0], [220.037598, 993.0], [492.095215, 287.0], [587.381714, 271.0], [740.426697, 305.0], [763.417603, 293.0], [892.624023, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 70.0534 Da; putative annotation: N/A; putative formula: C3H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_26_HILICneg:scan:12344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346054", "EXTRACTSCAN": "24515", "SCANS": "24515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-2cc046c0434edc522e0b"}, "peaks": [[59.013901, 658.0], [70.139099, 136.0], [71.014, 175.0], [74.024902, 452.0], [79.908302, 112.0], [85.029404, 139.0], [87.057098, 201.0], [101.024902, 443.0], [113.0252, 173.0], [131.0466, 854.0], [132.050598, 999.0], [154.992599, 145.0], [175.072693, 148.0], [176.077499, 661.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 151.0292 Da; putative annotation: N/A; putative formula: C6H6N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:8723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346055", "EXTRACTSCAN": "24516", "SCANS": "24516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9780000000-0e6e4618b6c46fb255a5"}, "peaks": [[51.017799, 63.0], [59.013199, 815.0], [66.282303, 96.0], [71.013397, 428.0], [71.508202, 85.0], [79.880402, 84.0], [80.846603, 84.0], [83.049896, 490.0], [86.182999, 76.0], [89.0242, 673.0], [93.0345, 106.0], [109.029602, 129.0], [109.971497, 78.0], [121.029404, 514.0], [123.008904, 456.0], [125.024696, 111.0], [147.044998, 165.0], [151.003601, 734.0], [163.058701, 213.0], [191.071198, 83.0], [193.904297, 91.0], [205.086899, 761.0], [206.090302, 140.0], [206.1548, 91.0], [220.536301, 85.0], [224.628799, 88.0], [239.063797, 999.0], [239.565903, 316.0], [240.065796, 142.0], [257.191193, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 286.1571 Da; putative annotation: N/A; putative formula: C18H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:2023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346056", "EXTRACTSCAN": "24517", "SCANS": "24517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ci-9511100000-1baf7d12b213983cdc1b"}, "peaks": [[57.033699, 466.0], [59.012798, 997.0], [71.012901, 356.0], [71.049301, 297.0], [72.992104, 820.0], [73.028503, 713.0], [75.007896, 265.0], [79.956398, 914.0], [80.916, 312.0], [80.964203, 999.0], [83.049301, 462.0], [85.028503, 585.0], [87.007797, 757.0], [87.044296, 299.0], [95.049202, 313.0], [96.959, 774.0], [97.028397, 427.0], [97.065102, 279.0], [99.044296, 348.0], [109.028503, 353.0], [109.065102, 419.0], [111.008003, 241.0], [111.0439, 442.0], [113.023598, 296.0], [115.0392, 246.0], [116.927597, 250.0], [121.064796, 260.0], [123.044296, 397.0], [123.080803, 288.0], [125.023804, 277.0], [125.060303, 462.0], [137.059601, 474.0], [139.039307, 274.0], [139.075699, 335.0], [151.076004, 264.0], [163.075699, 277.0], [165.091705, 238.0], [175.112305, 266.0], [203.108093, 321.0], [218.248093, 365.0], [218.275101, 303.0], [285.186707, 350.0], [303.160309, 382.0], [347.186005, 265.0], [373.203186, 264.0], [391.174896, 313.0], [391.216888, 282.0], [417.192688, 308.0], [435.211487, 496.0], [479.158508, 881.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 452.1895 Da; putative annotation: N/A; putative formula: C25H24N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CY:scan:1166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346057", "EXTRACTSCAN": "24518", "SCANS": "24518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ayi-9600100000-7074cf0bd714a4c1af15"}, "peaks": [[55.017899, 203.0], [55.969501, 169.0], [56.269001, 168.0], [59.012901, 679.0], [71.012802, 750.0], [73.028503, 498.0], [74.223396, 172.0], [79.0177, 291.0], [83.012604, 773.0], [86.0, 228.0], [89.023201, 196.0], [97.028, 244.0], [99.007896, 384.0], [101.023598, 685.0], [113.022697, 164.0], [115.038803, 345.0], [117.054703, 999.0], [125.023102, 368.0], [139.039307, 221.0], [159.065903, 228.0], [175.059494, 381.0], [224.450607, 292.0], [351.130096, 357.0], [409.171906, 692.0], [465.99881, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 166.0997 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S75_neg_2:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346058", "EXTRACTSCAN": "24519", "SCANS": "24519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9714000000-a00327beab6b5c0091c8"}, "peaks": [[57.033699, 165.0], [59.012901, 488.0], [71.012901, 271.0], [72.992203, 253.0], [73.028603, 285.0], [75.008003, 228.0], [78.9179, 159.0], [79.956497, 154.0], [80.915802, 202.0], [80.964302, 711.0], [83.0494, 139.0], [85.028801, 379.0], [87.007896, 384.0], [87.044197, 150.0], [95.0494, 139.0], [97.028702, 168.0], [97.065102, 151.0], [99.044296, 377.0], [101.023598, 177.0], [109.028603, 135.0], [109.0653, 139.0], [111.044296, 264.0], [113.023697, 175.0], [113.059502, 141.0], [123.044701, 251.0], [125.060402, 257.0], [127.039299, 141.0], [137.059998, 255.0], [139.076096, 209.0], [149.061203, 151.0], [151.076294, 258.0], [153.055099, 163.0], [155.082596, 154.0], [163.076004, 145.0], [165.091599, 207.0], [175.076706, 129.0], [177.091904, 222.0], [179.070602, 140.0], [193.087006, 137.0], [209.082397, 144.0], [220.461304, 282.0], [233.118103, 134.0], [277.118408, 182.0], [277.148712, 133.0], [311.113586, 261.0], [311.147614, 208.0], [313.114685, 131.0], [357.06781, 283.0], [357.111603, 999.0], [357.161011, 503.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 74.9843 Da; putative annotation: N/A; putative formula: CH2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346059", "EXTRACTSCAN": "24520", "SCANS": "24520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-03f895a84ff32dc2b441"}, "peaks": [[51.192299, 14.0], [60.944401, 12.0], [63.3325, 12.0], [64.933197, 13.0], [74.987999, 12.0], [77.132896, 14.0], [79.5485, 12.0], [79.957603, 24.0], [80.964996, 87.0], [122.060799, 12.0], [152.299698, 12.0], [152.400208, 15.0], [166.028, 14.0], [167.034103, 23.0], [172.810898, 13.0], [189.055893, 25.0], [189.091797, 34.0], [190.0867, 22.0], [190.124496, 19.0], [194.793793, 13.0], [202.078705, 999.0], [203.082199, 117.0], [205.086197, 16.0], [215.108093, 16.0], [217.050705, 46.0], [219.029495, 16.0], [230.698105, 13.0], [233.046204, 28.0], [233.059006, 14.0], [233.082504, 47.0], [233.095306, 19.0], [233.129501, 44.0], [234.113205, 21.0], [235.061798, 96.0], [259.059509, 17.0], [277.037201, 41.0], [277.073212, 322.0], [277.087006, 77.0], [277.106415, 45.0], [277.120209, 193.0], [277.139587, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 222.1989 Da; putative annotation: N/A; putative formula: C15H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:47:scan:4433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346060", "EXTRACTSCAN": "24521", "SCANS": "24521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-6390300000-370da5eb1cecc5a89946"}, "peaks": [[71.014, 279.0], [71.6492, 27.0], [72.993401, 51.0], [75.009102, 205.0], [78.546303, 30.0], [81.146599, 29.0], [82.954803, 128.0], [85.030197, 339.0], [87.009499, 76.0], [88.703697, 33.0], [89.025398, 39.0], [95.014603, 51.0], [99.010101, 79.0], [113.025803, 516.0], [117.020599, 40.0], [119.344299, 31.0], [132.552307, 31.0], [141.593307, 31.0], [199.223495, 33.0], [239.201797, 654.0], [249.062393, 187.0], [267.072815, 999.0], [299.421692, 34.0], [344.761292, 40.0], [486.7034, 39.0], [489.272614, 781.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 188.0802 Da; putative annotation: N/A; putative formula: C8H16N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:1680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346061", "EXTRACTSCAN": "24522", "SCANS": "24522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0907000000-7ac50bd0639436b4d0e7"}, "peaks": [[112.054604, 55.0], [113.033798, 110.0], [130.060501, 457.0], [147.041397, 157.0], [162.828506, 99.0], [164.073105, 381.0], [308.124115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 118.063 Da; putative annotation: N/A; putative formula: C5H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346062", "EXTRACTSCAN": "24523", "SCANS": "24523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9732000000-c41f51b4b21135145a6e"}, "peaks": [[57.0336, 121.0], [59.012699, 483.0], [69.0336, 114.0], [71.012901, 318.0], [72.992203, 251.0], [73.028603, 250.0], [75.007797, 201.0], [81.033699, 139.0], [83.012802, 156.0], [85.028503, 588.0], [86.023499, 91.0], [87.007896, 467.0], [89.023697, 133.0], [97.028603, 160.0], [99.008003, 82.0], [99.044296, 113.0], [101.023399, 256.0], [103.039001, 130.0], [108.045097, 74.0], [109.028397, 87.0], [110.023697, 92.0], [111.007797, 82.0], [111.044601, 74.0], [112.039703, 82.0], [113.023903, 283.0], [115.039101, 199.0], [124.039398, 82.0], [125.760902, 72.0], [127.038902, 89.0], [138.055603, 108.0], [140.071503, 139.0], [141.018799, 150.0], [143.034195, 383.0], [145.014099, 95.0], [150.055298, 94.0], [152.071503, 77.0], [163.060593, 163.0], [168.065201, 82.0], [173.0448, 208.0], [204.102402, 115.0], [207.075394, 74.0], [222.115295, 70.0], [222.288101, 225.0], [247.108902, 250.0], [263.113708, 112.0], [265.11969, 279.0], [291.099487, 123.0], [291.138, 70.0], [309.108704, 999.0], [309.140503, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tryptamine (delta mass: 57.9108 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085506:UDN_BG_A_C_OHSU042_L_094_NEG_18Mar17_Lola-WCSH7906:scan:2948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346063", "EXTRACTSCAN": "24524", "SCANS": "24524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-4d73ceed1180d3d9882d"}, "peaks": [[103.024101, 579.0], [127.091698, 308.0], [129.074707, 233.0], [157.126297, 339.0], [159.094101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1h_Benzo_g_indole_3_carboxyaldehyde (delta mass: 57.0327 Da; putative annotation: N/A; putative formula: CH3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:042_p10_120min_VC_UR_Claudia_r1_DDA_NEG:scan:1080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346064", "EXTRACTSCAN": "24525", "SCANS": "24525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-e34820bac86475ee5b9c"}, "peaks": [[56.0173, 435.0], [56.02, 741.0], [56.022202, 518.0], [56.028198, 300.0], [56.032902, 999.0], [56.036598, 655.0], [56.041, 557.0], [56.0434, 502.0], [56.045799, 498.0], [56.048199, 920.0], [56.051102, 738.0], [56.055099, 587.0], [56.063801, 359.0], [56.0681, 639.0], [56.072701, 348.0], [56.0756, 547.0], [56.080502, 386.0], [56.084301, 399.0], [56.087299, 397.0], [56.089298, 431.0], [56.093102, 361.0], [56.096298, 468.0], [56.1017, 361.0], [56.105499, 301.0], [56.108299, 371.0], [71.952202, 374.0], [71.968903, 775.0], [71.9786, 381.0], [71.986198, 507.0], [71.989899, 438.0], [72.000801, 387.0], [72.018799, 352.0], [72.031998, 338.0], [72.042198, 319.0], [85.355904, 492.0], [85.3573, 480.0], [95.810997, 552.0], [95.836899, 455.0], [95.8582, 312.0], [133.807907, 334.0], [133.8181, 347.0], [133.851196, 360.0], [133.886002, 336.0], [133.909302, 326.0], [142.897003, 367.0], [199.880096, 295.0], [199.914307, 393.0], [199.9487, 324.0], [200.005005, 296.0], [200.045898, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 126.1048 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A8:scan:632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346065", "EXTRACTSCAN": "24526", "SCANS": "24526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7691000000-5f00a7ff18ed7e61b023"}, "peaks": [[53.4468, 129.0], [59.013199, 360.0], [71.0131, 218.0], [73.028999, 649.0], [82.492104, 123.0], [89.0243, 262.0], [101.024399, 233.0], [104.817802, 127.0], [125.097603, 235.0], [161.019394, 154.0], [169.087402, 344.0], [181.123993, 532.0], [218.004303, 146.0], [225.111206, 256.0], [243.123093, 185.0], [249.377197, 150.0], [255.702103, 150.0], [265.006195, 139.0], [265.198212, 154.0], [287.148804, 999.0], [310.895905, 157.0], [327.458801, 142.0], [429.679291, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 711.6394 Da; putative annotation: N/A; putative formula: C44H81N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "890.695000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:LI_pooledQC_mid_191102221842:scan:2151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346066", "EXTRACTSCAN": "24527", "SCANS": "24527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01du-7911100030-69887d58eb00dbbf1c97"}, "peaks": [[67.571098, 56.0], [71.0084, 877.0], [71.798203, 49.0], [78.954803, 999.0], [85.026398, 82.0], [86.593498, 45.0], [89.021698, 679.0], [96.968697, 101.0], [101.023697, 505.0], [112.984497, 57.0], [113.023598, 338.0], [115.919701, 909.0], [116.920403, 80.0], [116.927597, 588.0], [119.033897, 256.0], [131.034195, 48.0], [134.821899, 57.0], [143.033798, 65.0], [144.922195, 92.0], [152.994904, 277.0], [161.045395, 75.0], [179.055496, 237.0], [219.919403, 55.0], [241.011307, 212.0], [251.476501, 54.0], [268.657288, 57.0], [281.249908, 72.0], [283.264496, 115.0], [285.273193, 61.0], [302.682404, 57.0], [305.248199, 68.0], [306.249603, 64.0], [325.18399, 112.0], [337.347809, 128.0], [438.397614, 481.0], [439.401215, 74.0], [759.956421, 66.0], [844.690918, 860.0], [845.68988, 335.0], [846.700073, 108.0], [889.566284, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 17.9283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA2_HILICneg:scan:3161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346067", "EXTRACTSCAN": "24528", "SCANS": "24528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-2900000000-34d539240dc685193e73"}, "peaks": [[56.0126, 23.0], [57.033001, 16.0], [59.012199, 48.0], [60.0527, 12.0], [65.539703, 15.0], [74.023003, 40.0], [76.620903, 15.0], [79.951302, 20.0], [79.955803, 389.0], [80.963501, 60.0], [81.032898, 85.0], [82.9944, 56.0], [83.0233, 20.0], [85.028, 19.0], [88.038902, 21.0], [92.994202, 22.0], [93.032898, 39.0], [94.508904, 19.0], [94.979301, 32.0], [96.7873, 15.0], [99.924301, 108.0], [102.054497, 42.0], [104.994003, 15.0], [106.979202, 145.0], [113.023598, 23.0], [114.947701, 85.0], [115.918602, 39.0], [116.927101, 352.0], [117.926498, 37.0], [120.043999, 18.0], [121.027702, 47.0], [124.006302, 39.0], [127.038803, 21.0], [132.044006, 44.0], [134.049103, 26.0], [134.059799, 999.0], [135.0634, 101.0], [136.075195, 52.0], [138.054993, 26.0], [138.091202, 51.0], [154.945999, 57.0], [158.9384, 26.0], [162.018204, 19.0], [166.002502, 24.0], [166.016907, 879.0], [167.020203, 50.0], [168.011795, 20.0], [169.016098, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Aminosalicylic acid (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P4_NEG:scan:2273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346068", "EXTRACTSCAN": "24529", "SCANS": "24529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-6900000000-e1d2d10b79599325da13"}, "peaks": [[50.359402, 19.0], [54.837299, 20.0], [60.722801, 20.0], [66.0336, 999.0], [67.0177, 39.0], [71.365997, 25.0], [71.369499, 41.0], [81.0205, 63.0], [81.0252, 20.0], [81.033302, 33.0], [82.028397, 107.0], [90.373901, 20.0], [96.0989, 20.0], [104.863297, 22.0], [108.044197, 664.0], [108.051498, 45.0], [109.015503, 81.0], [124.039001, 27.0], [127.9711, 21.0], [136.038605, 24.0], [152.033997, 575.0], [152.106796, 149.0], [153.090302, 23.0], [156.504395, 19.0], [185.681305, 18.0], [196.023697, 99.0], [196.060394, 86.0], [196.097504, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 108.0215 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098374_n:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346069", "EXTRACTSCAN": "24530", "SCANS": "24530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000g-5950000000-2e50ee07324868175a75"}, "peaks": [[59.012402, 246.0], [67.3489, 130.0], [71.012299, 152.0], [72.991699, 154.0], [75.007301, 189.0], [77.988701, 119.0], [81.033096, 142.0], [85.028397, 203.0], [96.958504, 456.0], [97.649597, 128.0], [99.007401, 333.0], [109.028397, 194.0], [109.064697, 209.0], [111.044403, 152.0], [113.022797, 134.0], [123.0438, 408.0], [125.023399, 226.0], [129.017899, 181.0], [143.033798, 307.0], [152.916901, 239.0], [153.018097, 234.0], [155.033707, 186.0], [165.039703, 564.0], [179.035202, 256.0], [180.911804, 199.0], [198.124207, 375.0], [225.006699, 167.0], [238.954605, 203.0], [242.114807, 999.0], [279.526001, 149.0], [285.029602, 280.0], [285.06369, 592.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 250.0848 Da; putative annotation: N/A; putative formula: C6H14N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346070", "EXTRACTSCAN": "24531", "SCANS": "24531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9530000000-327d7e0f1c0755be4dcc"}, "peaks": [[54.046799, 233.0], [59.012299, 980.0], [67.151604, 359.0], [70.6651, 261.0], [71.012299, 911.0], [82.4729, 278.0], [89.023003, 999.0], [101.022903, 571.0], [113.0233, 324.0], [119.237099, 285.0], [137.022507, 616.0], [146.777496, 291.0], [179.070297, 375.0], [225.076599, 559.0], [266.507599, 308.0], [267.086609, 339.0], [289.070709, 517.0], [461.168304, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 727.5603 Da; putative annotation: N/A; putative formula: C41H77NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "906.616000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SPC-WM_n:scan:4057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346071", "EXTRACTSCAN": "24532", "SCANS": "24532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-4904010300-b9a9ca2f880106bf0dd0"}, "peaks": [[85.028397, 467.0], [89.023697, 920.0], [101.023499, 999.0], [113.023399, 555.0], [115.330902, 376.0], [143.034805, 519.0], [161.0466, 415.0], [305.02179, 546.0], [305.057892, 839.0], [529.765015, 398.0], [709.42627, 611.0], [787.242493, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 186.0283 Da; putative annotation: N/A; putative formula: C8H13O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_07:scan:4389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346072", "EXTRACTSCAN": "24533", "SCANS": "24533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-6923000000-6ba0498420354e258675"}, "peaks": [[59.012299, 456.0], [71.012199, 573.0], [72.896698, 107.0], [87.006897, 249.0], [89.022903, 641.0], [101.022797, 999.0], [113.022903, 431.0], [123.693298, 105.0], [125.022598, 173.0], [129.018402, 107.0], [131.033295, 133.0], [143.033707, 238.0], [149.0439, 144.0], [161.043503, 158.0], [166.685196, 114.0], [169.707993, 121.0], [200.632996, 234.0], [221.068497, 123.0], [233.065506, 151.0], [249.468597, 108.0], [251.076401, 155.0], [310.360107, 123.0], [311.097412, 683.0], [347.073792, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 270.126 Da; putative annotation: N/A; putative formula: C10H18N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:1990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346073", "EXTRACTSCAN": "24534", "SCANS": "24534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9662000000-1468d1f5e4368b30420d"}, "peaks": [[57.033401, 456.0], [59.012699, 574.0], [69.033302, 214.0], [72.991997, 394.0], [73.028702, 999.0], [75.007797, 697.0], [81.0336, 213.0], [85.028198, 282.0], [87.0075, 330.0], [95.049103, 278.0], [97.028503, 389.0], [99.008202, 204.0], [99.044197, 319.0], [101.023399, 267.0], [111.007797, 211.0], [111.043999, 349.0], [113.023102, 317.0], [116.927597, 214.0], [121.0644, 255.0], [123.043701, 352.0], [125.022903, 296.0], [125.0597, 304.0], [137.059906, 226.0], [139.039093, 215.0], [149.059906, 280.0], [173.060501, 236.0], [175.075394, 332.0], [199.112503, 214.0], [201.091293, 251.0], [213.091003, 210.0], [217.085098, 197.0], [219.101395, 224.0], [225.0923, 300.0], [225.128906, 242.0], [225.6931, 331.0], [227.108902, 218.0], [241.124695, 227.0], [243.103195, 261.0], [257.117798, 244.0], [269.115692, 282.0], [271.098785, 302.0], [283.132294, 254.0], [285.112701, 298.0], [301.143005, 350.0], [313.107208, 263.0], [317.139801, 252.0], [345.132996, 308.0], [389.118988, 360.0], [389.167908, 200.0], [433.154205, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 145.0735 Da; putative annotation: N/A; putative formula: C6H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_8LM_BESC-133-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run214:scan:3885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346074", "EXTRACTSCAN": "24535", "SCANS": "24535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3609000000-7e13d90d660fdc057779"}, "peaks": [[50.906799, 14.0], [50.909199, 12.0], [52.615101, 11.0], [54.686001, 12.0], [56.804298, 12.0], [59.0131, 73.0], [61.364399, 13.0], [63.757702, 12.0], [71.013298, 98.0], [71.285301, 13.0], [72.992599, 18.0], [85.029404, 19.0], [87.401604, 14.0], [87.961197, 14.0], [89.024101, 120.0], [101.0243, 108.0], [113.0242, 57.0], [119.034897, 66.0], [132.066605, 134.0], [143.523407, 16.0], [144.066803, 81.0], [144.871902, 16.0], [156.104599, 19.0], [161.0457, 27.0], [162.077301, 232.0], [173.172699, 19.0], [193.510193, 15.0], [242.145599, 19.0], [294.120087, 90.0], [306.11969, 60.0], [324.129913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 274.1211 Da; putative annotation: N/A; putative formula: C9H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346075", "EXTRACTSCAN": "24536", "SCANS": "24536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9820010000-9318ec9970382baa9bd2"}, "peaks": [[57.033501, 275.0], [59.012798, 584.0], [69.0336, 177.0], [71.012703, 370.0], [72.992104, 712.0], [73.028503, 739.0], [75.007599, 427.0], [81.033302, 219.0], [83.012703, 251.0], [83.049103, 234.0], [85.028397, 302.0], [87.007698, 577.0], [87.044197, 187.0], [95.049004, 162.0], [97.028099, 391.0], [99.0075, 391.0], [99.0438, 301.0], [101.0233, 245.0], [107.049202, 244.0], [109.028603, 231.0], [109.064697, 224.0], [111.007401, 189.0], [111.044098, 287.0], [113.023399, 377.0], [115.039398, 296.0], [115.919502, 196.0], [116.927696, 263.0], [121.064598, 167.0], [123.044098, 455.0], [125.059799, 239.0], [135.043701, 217.0], [137.059799, 277.0], [139.039307, 212.0], [141.054306, 234.0], [149.059906, 242.0], [153.054596, 166.0], [160.841202, 169.0], [167.070099, 182.0], [177.091599, 180.0], [179.070007, 172.0], [181.050095, 172.0], [187.076202, 165.0], [217.087799, 165.0], [220.155197, 745.0], [227.107498, 173.0], [231.102203, 177.0], [273.115295, 215.0], [435.166809, 190.0], [479.152191, 198.0], [511.1745, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 230.0213 Da; putative annotation: N/A; putative formula: C12H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:6923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346076", "EXTRACTSCAN": "24537", "SCANS": "24537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-3379000000-08a11c641f251d299ee3"}, "peaks": [[50.111198, 55.0], [52.5518, 66.0], [52.588902, 56.0], [52.668499, 64.0], [53.129601, 56.0], [59.7244, 53.0], [62.654999, 55.0], [64.428398, 61.0], [76.428299, 65.0], [83.597397, 65.0], [85.271797, 69.0], [91.030701, 65.0], [91.914001, 119.0], [103.733597, 69.0], [116.478401, 70.0], [119.051201, 72.0], [123.008904, 90.0], [125.0242, 77.0], [137.999695, 71.0], [169.014496, 173.0], [171.050995, 79.0], [191.035706, 116.0], [223.024399, 88.0], [239.193802, 73.0], [246.016693, 269.0], [247.024506, 470.0], [259.024109, 159.0], [275.019409, 446.0], [276.022614, 130.0], [284.837189, 105.0], [305.029999, 999.0], [306.0336, 139.0], [316.03299, 116.0], [317.030701, 102.0], [319.04599, 79.0], [320.210602, 72.0], [349.302307, 90.0], [359.041504, 122.0], [377.050995, 86.0], [384.7453, 81.0], [395.062103, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 51.9794 Da; putative annotation: N/A; putative formula: C3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096930_n:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346077", "EXTRACTSCAN": "24538", "SCANS": "24538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9310100000-dc33a48ce8a96d2642e7"}, "peaks": [[51.186699, 240.0], [54.817001, 267.0], [59.012299, 540.0], [64.312302, 244.0], [68.987396, 233.0], [71.012398, 237.0], [89.022797, 999.0], [93.669502, 300.0], [106.824203, 280.0], [119.033401, 339.0], [125.417702, 276.0], [146.992004, 296.0], [256.072205, 338.0], [271.097198, 319.0], [438.321106, 341.0], [499.204193, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 206.0008 Da; putative annotation: N/A; putative formula: C6H10N2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH6-0803-NEG:scan:1895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346078", "EXTRACTSCAN": "24539", "SCANS": "24539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-1092300000-f2fd4d8a0e7bc45e26a2"}, "peaks": [[78.958099, 320.0], [96.968903, 203.0], [158.919907, 65.0], [168.988495, 134.0], [204.981094, 637.0], [222.996597, 384.0], [241.006805, 80.0], [241.018799, 248.0], [259.017609, 468.0], [273.032715, 697.0], [367.045105, 764.0], [465.0177, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 798.1054 Da; putative annotation: N/A; putative formula: C45H26N4O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "991.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B4:scan:295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346079", "EXTRACTSCAN": "24540", "SCANS": "24540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6901010000-a650df809be1c2cd4fff"}, "peaks": [[50.8643, 44.0], [58.066002, 39.0], [59.014301, 60.0], [59.203602, 40.0], [72.9935, 109.0], [73.029701, 229.0], [85.0298, 152.0], [86.023399, 39.0], [87.009003, 532.0], [96.960503, 580.0], [96.967796, 53.0], [97.7472, 41.0], [101.025002, 58.0], [103.040604, 69.0], [110.976303, 295.0], [113.024696, 308.0], [115.004501, 110.0], [129.020096, 40.0], [131.035507, 287.0], [141.294601, 40.0], [157.015198, 179.0], [175.025406, 999.0], [193.036301, 289.0], [273.027313, 41.0], [351.0578, 449.0], [527.09198, 310.0], [541.1073, 68.0], [703.124329, 210.0], [879.155212, 187.0], [893.180176, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 194.0957 Da; putative annotation: N/A; putative formula: C12H10N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:2940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346080", "EXTRACTSCAN": "24541", "SCANS": "24541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9627000000-429f3b8d3d3333d1591a"}, "peaks": [[57.033501, 534.0], [59.012798, 972.0], [72.992203, 663.0], [73.028503, 931.0], [78.9179, 312.0], [78.958, 254.0], [79.956299, 355.0], [80.916, 247.0], [80.964203, 407.0], [83.049202, 198.0], [85.028702, 258.0], [87.007797, 652.0], [97.028603, 251.0], [99.044197, 289.0], [101.023598, 248.0], [109.0653, 265.0], [111.044403, 294.0], [113.023598, 285.0], [113.059898, 278.0], [115.039398, 250.0], [125.023598, 258.0], [127.075699, 207.0], [135.044495, 265.0], [135.080597, 312.0], [137.060303, 248.0], [141.054901, 196.0], [151.075897, 332.0], [153.091293, 216.0], [163.076096, 194.0], [167.070404, 210.0], [175.112396, 221.0], [193.086899, 311.0], [198.675598, 216.0], [207.139496, 216.0], [210.595093, 372.0], [233.119003, 205.0], [249.150208, 250.0], [281.176514, 255.0], [286.1203, 196.0], [295.118103, 258.0], [327.124207, 202.0], [327.162201, 314.0], [327.181488, 195.0], [328.150085, 195.0], [369.157013, 762.0], [370.161896, 842.0], [370.193909, 208.0], [371.114807, 679.0], [371.134613, 790.0], [371.171997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 546.2202 Da; putative annotation: N/A; putative formula: C32H30N6OS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_GA7_01_3201:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346081", "EXTRACTSCAN": "24542", "SCANS": "24542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0903000000-0f4d18f14b3eb1587b49"}, "peaks": [[79.026299, 22.0], [92.030098, 12.0], [115.0522, 16.0], [122.035599, 28.0], [136.017303, 274.0], [137.023499, 44.0], [149.057205, 14.0], [151.0401, 999.0], [152.012604, 17.0], [163.042099, 13.0], [165.017105, 12.0], [285.073792, 13.0], [311.1297, 13.0], [342.110107, 79.0], [357.135986, 493.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 648.3314 Da; putative annotation: N/A; putative formula: C32H52N6O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346082", "EXTRACTSCAN": "24543", "SCANS": "24543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-9833000500-2a336d170e9f7435e3d8"}, "peaks": [[59.013, 447.0], [64.686302, 258.0], [68.925903, 283.0], [71.013, 451.0], [74.860703, 273.0], [89.023598, 299.0], [91.754501, 282.0], [101.023499, 500.0], [114.381599, 242.0], [119.033798, 261.0], [144.7453, 271.0], [161.045105, 340.0], [161.596298, 271.0], [191.608307, 276.0], [205.213104, 283.0], [241.1604, 325.0], [251.3311, 266.0], [317.887909, 298.0], [363.23999, 340.0], [367.614685, 306.0], [728.609375, 297.0], [791.409424, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 44.9805 Da; putative annotation: N/A; putative formula: NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_31:scan:6998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346083", "EXTRACTSCAN": "24544", "SCANS": "24544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-0094000000-32a36d5b8d96d962e03b"}, "peaks": [[115.132401, 92.0], [229.040604, 647.0], [271.058289, 999.0], [286.605591, 92.0], [315.042786, 944.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1060.3327 Da; putative annotation: N/A; putative formula: C52H56N2O22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1221.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200428_neg_2:scan:636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346084", "EXTRACTSCAN": "24545", "SCANS": "24545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2911000000-4f2af3077f88246b7dc4"}, "peaks": [[81.033401, 43.0], [83.012398, 123.0], [85.028, 72.0], [87.007004, 85.0], [89.022697, 127.0], [91.058502, 36.0], [95.011902, 53.0], [97.027901, 347.0], [101.022797, 994.0], [113.022697, 425.0], [115.039001, 78.0], [119.033897, 72.0], [125.022797, 191.0], [143.033295, 290.0], [161.044296, 999.0], [179.055099, 133.0], [203.054901, 155.0], [220.072601, 41.0], [221.065598, 297.0], [245.067093, 69.0], [250.676605, 43.0], [263.077393, 60.0], [323.1008, 79.0], [365.108795, 192.0], [383.121094, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1147.3717 Da; putative annotation: N/A; putative formula: C43H72N7O21P3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1308.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200507_neg_1:scan:680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346085", "EXTRACTSCAN": "24546", "SCANS": "24546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2900000000-804608edfc3b1e9969dd"}, "peaks": [[80.390198, 104.0], [83.012497, 158.0], [85.028397, 140.0], [87.007797, 131.0], [89.023102, 368.0], [97.028198, 298.0], [101.023003, 978.0], [113.022797, 649.0], [118.9534, 117.0], [125.022797, 243.0], [143.0336, 547.0], [161.044296, 999.0], [179.055298, 295.0], [199.509903, 133.0], [221.065903, 407.0], [322.335114, 122.0], [365.111206, 134.0], [554.312317, 138.0], [815.086182, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 122.0672 Da; putative annotation: N/A; putative formula: C8H11O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:3784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346086", "EXTRACTSCAN": "24547", "SCANS": "24547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1792000000-1b33655988b8b12cb9ed"}, "peaks": [[73.042099, 89.0], [96.008698, 85.0], [103.0504, 123.0], [109.016998, 235.0], [110.027397, 73.0], [116.071602, 130.0], [124.039101, 19.0], [145.097, 125.0], [172.116898, 91.0], [181.093597, 396.0], [218.117096, 77.0], [223.111404, 168.0], [225.087402, 999.0], [267.091003, 57.0], [267.097992, 127.0], [329.150391, 282.0], [347.16629, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 318.2043 Da; putative annotation: N/A; putative formula: C16H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:12138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346087", "EXTRACTSCAN": "24548", "SCANS": "24548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11vi-6913000000-7ef0d2add100866b8e45"}, "peaks": [[57.756699, 223.0], [59.0131, 765.0], [66.099098, 230.0], [69.153099, 235.0], [71.013298, 928.0], [72.016403, 209.0], [73.0289, 441.0], [85.029099, 321.0], [89.024101, 570.0], [92.446899, 226.0], [101.0242, 887.0], [102.019501, 258.0], [112.985703, 645.0], [113.0243, 405.0], [125.253899, 231.0], [128.122803, 206.0], [140.620193, 206.0], [143.637604, 278.0], [144.578598, 205.0], [147.817902, 216.0], [153.896301, 241.0], [158.978394, 467.0], [161.045502, 591.0], [165.128601, 327.0], [169.014099, 379.0], [179.611496, 262.0], [186.551895, 212.0], [261.005615, 277.0], [291.196991, 615.0], [319.212799, 999.0], [320.216187, 233.0], [333.205597, 239.0], [350.678406, 262.0], [394.862, 277.0], [451.255188, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 58.2011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346088", "EXTRACTSCAN": "24549", "SCANS": "24549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btd-8309000000-b9564dc769cd96b46aff"}, "peaks": [[59.012501, 999.0], [60.0158, 59.0], [61.016701, 83.0], [61.9869, 801.0], [61.9883, 11.0], [71.012398, 27.0], [89.022903, 98.0], [94.923698, 13.0], [97.714996, 27.0], [101.023003, 29.0], [113.022797, 31.0], [115.038902, 150.0], [116.971001, 75.0], [119.0336, 56.0], [121.028, 51.0], [128.9711, 70.0], [143.033295, 28.0], [143.106293, 17.0], [146.982193, 14.0], [161.044006, 41.0], [176.993195, 78.0], [179.054703, 214.0], [213.033997, 16.0], [255.2323, 75.0], [281.247986, 36.0], [283.263, 40.0], [303.232788, 54.0], [337.310211, 32.0], [339.304901, 11.0], [339.325989, 437.0], [341.108704, 915.0], [363.124115, 10.0], [399.065887, 251.0], [399.224396, 69.0], [399.2547, 318.0], [399.277405, 19.0], [399.307587, 11.0], [399.326599, 16.0], [399.349304, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 374.1363 Da; putative annotation: N/A; putative formula: C15H27N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G6:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346089", "EXTRACTSCAN": "24550", "SCANS": "24550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9310130000-75113e45a94eb6c6dc2d"}, "peaks": [[54.837898, 149.0], [59.0107, 137.0], [59.0131, 984.0], [71.013397, 763.0], [82.626198, 185.0], [84.778099, 154.0], [85.028999, 200.0], [89.024002, 550.0], [92.221603, 175.0], [101.024696, 250.0], [109.6371, 179.0], [127.246597, 200.0], [138.031799, 269.0], [153.056396, 368.0], [235.606293, 217.0], [257.747406, 194.0], [373.129211, 304.0], [419.172302, 623.0], [545.675171, 215.0], [551.214783, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Undulatoside A (delta mass: 180.0622 Da; putative annotation: N/A; putative formula: C10H14O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-05-ESIneg_01_30828:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346090", "EXTRACTSCAN": "24551", "SCANS": "24551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0239110000-216aa164c30313d97ae1"}, "peaks": [[177.014297, 613.0], [252.461304, 272.0], [298.099304, 488.0], [353.092896, 341.0], [371.101196, 999.0], [371.433197, 272.0], [371.531097, 409.0], [421.21579, 238.0], [532.971008, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 282.0514 Da; putative annotation: N/A; putative formula: C10H19O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346091", "EXTRACTSCAN": "24552", "SCANS": "24552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-5340900000-45795e43ce08d2e34e65"}, "peaks": [[59.013599, 48.0], [63.7761, 20.0], [70.334999, 94.0], [71.013901, 357.0], [73.029602, 38.0], [79.185402, 23.0], [79.9571, 25.0], [85.029503, 109.0], [89.024498, 129.0], [89.348701, 22.0], [93.959099, 24.0], [101.0243, 43.0], [113.024498, 59.0], [131.035004, 151.0], [135.031494, 56.0], [160.514404, 22.0], [163.061798, 250.0], [267.072815, 45.0], [270.017303, 25.0], [271.323608, 26.0], [277.094696, 34.0], [295.0737, 48.0], [295.104095, 597.0], [427.088196, 37.0], [427.14679, 999.0], [463.123108, 526.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vincamine (delta mass: 451.3859 Da; putative annotation: N/A; putative formula: C28H53NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "804.573000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_34:scan:3756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346092", "EXTRACTSCAN": "24553", "SCANS": "24553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0011000900-559794d4ccaf35d88041"}, "peaks": [[280.23819, 491.0], [353.190704, 431.0], [744.538879, 577.0], [744.556213, 999.0], [744.829407, 215.0], [745.553711, 215.0], [746.556091, 921.0], [750.237488, 362.0], [786.546997, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 160.0737 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_18:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346093", "EXTRACTSCAN": "24554", "SCANS": "24554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0629-9322000000-2850c9ae373b681c0a73"}, "peaks": [[54.449699, 182.0], [56.667099, 176.0], [59.012901, 860.0], [71.012901, 333.0], [73.028702, 371.0], [74.163803, 182.0], [78.958, 377.0], [80.964203, 352.0], [85.028603, 457.0], [87.008003, 350.0], [89.023598, 353.0], [96.959297, 311.0], [97.0289, 284.0], [101.023499, 571.0], [112.0159, 207.0], [113.023102, 363.0], [177.076401, 597.0], [206.085297, 249.0], [220.457993, 863.0], [220.485107, 290.0], [331.147888, 443.0], [369.122803, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 124.0246 Da; putative annotation: N/A; putative formula: CN8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0290_3:scan:4865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346094", "EXTRACTSCAN": "24555", "SCANS": "24555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-1900000000-60ca8f5f4cebd60bdcf2"}, "peaks": [[51.1973, 19.0], [54.334599, 17.0], [57.031799, 23.0], [57.033199, 98.0], [57.1408, 18.0], [59.0126, 25.0], [59.646301, 21.0], [65.348099, 22.0], [71.4701, 22.0], [72.418999, 21.0], [74.023499, 29.0], [85.028099, 141.0], [87.007401, 93.0], [96.9683, 125.0], [99.007301, 53.0], [105.102203, 20.0], [111.007401, 401.0], [112.984001, 47.0], [114.018303, 29.0], [118.049599, 251.0], [120.011299, 25.0], [129.018005, 591.0], [142.996994, 27.0], [145.968796, 20.0], [147.028702, 825.0], [148.031998, 28.0], [173.007904, 43.0], [187.954407, 21.0], [189.934006, 22.0], [190.035004, 103.0], [191.018799, 999.0], [191.996307, 23.0], [192.021301, 34.0], [201.351105, 19.0], [208.9608, 22.0], [216.614304, 29.0], [243.863098, 98.0], [247.048096, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 117.9642 Da; putative annotation: N/A; putative formula: C3H3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_0_QC_Post_Rg80to1200-CE102040--QC_Run1078:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346095", "EXTRACTSCAN": "24556", "SCANS": "24556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0950000000-96324fa19a493faf0425"}, "peaks": [[106.042503, 13.0], [107.050301, 525.0], [112.985703, 35.0], [113.0028, 37.0], [151.0401, 999.0], [151.046997, 19.0], [151.050598, 14.0], [173.022095, 201.0], [173.503296, 15.0], [191.020096, 11.0], [193.027695, 11.0], [202.078796, 181.0], [202.095901, 35.0], [202.100693, 25.0], [219.015793, 47.0], [219.027496, 575.0], [241.009506, 119.0], [241.083099, 27.0], [287.014893, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 212.1208 Da; putative annotation: N/A; putative formula: C8H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S19_neg_1:scan:1508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346096", "EXTRACTSCAN": "24557", "SCANS": "24557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-8923000000-acae93d9b748d190b209"}, "peaks": [[57.0336, 562.0], [59.012901, 999.0], [71.013, 336.0], [71.0494, 310.0], [72.992302, 563.0], [73.028503, 360.0], [80.964302, 561.0], [83.049202, 404.0], [85.028503, 524.0], [87.007896, 660.0], [95.049301, 357.0], [96.959099, 645.0], [97.028503, 354.0], [97.065002, 305.0], [99.044502, 377.0], [109.028397, 290.0], [109.065002, 418.0], [111.044296, 641.0], [113.023804, 381.0], [113.059998, 253.0], [121.064796, 403.0], [123.044403, 483.0], [123.080704, 339.0], [125.059898, 492.0], [126.904099, 277.0], [135.080994, 356.0], [137.059998, 527.0], [139.039505, 298.0], [139.075394, 359.0], [149.059998, 311.0], [151.075897, 451.0], [163.075195, 316.0], [175.076096, 265.0], [177.091095, 334.0], [189.091995, 276.0], [191.107101, 273.0], [203.107498, 252.0], [229.123993, 265.0], [257.118805, 263.0], [257.155304, 358.0], [273.150085, 355.0], [275.166199, 253.0], [283.172089, 339.0], [301.144501, 541.0], [301.181488, 367.0], [319.155914, 453.0], [345.129303, 302.0], [345.174011, 532.0], [363.140411, 727.0], [363.189606, 491.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 61.0248 Da; putative annotation: N/A; putative formula: H3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D152_NEG:scan:4222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346097", "EXTRACTSCAN": "24558", "SCANS": "24558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-6904000000-ae0130a843ec615d5183"}, "peaks": [[56.7262, 130.0], [63.0168, 128.0], [63.578899, 146.0], [66.1362, 128.0], [66.494904, 153.0], [71.013496, 188.0], [73.0289, 192.0], [83.5774, 137.0], [89.023804, 362.0], [97.028801, 191.0], [101.023697, 430.0], [102.059097, 136.0], [113.023903, 225.0], [143.035004, 149.0], [148.759003, 199.0], [148.766296, 192.0], [148.7742, 242.0], [148.781403, 146.0], [148.796997, 253.0], [148.804398, 200.0], [161.045197, 196.0], [162.048798, 203.0], [246.406799, 136.0], [254.010101, 146.0], [341.107513, 203.0], [342.112305, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 68.0266 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346098", "EXTRACTSCAN": "24559", "SCANS": "24559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9411000000-5dd5f66f545afd11a5f1"}, "peaks": [[52.104401, 67.0], [59.012901, 266.0], [62.1539, 61.0], [66.7799, 58.0], [68.3993, 60.0], [71.012901, 280.0], [72.992104, 179.0], [73.028503, 215.0], [75.007797, 81.0], [80.238701, 71.0], [81.033203, 99.0], [83.049004, 107.0], [85.028503, 563.0], [87.007698, 999.0], [95.012901, 176.0], [96.959503, 77.0], [99.0084, 134.0], [99.044197, 176.0], [101.023804, 188.0], [106.559898, 65.0], [111.043999, 91.0], [112.0158, 195.0], [113.023399, 532.0], [115.0392, 104.0], [115.9198, 62.0], [123.044098, 88.0], [125.058998, 74.0], [138.055298, 67.0], [139.039001, 96.0], [143.033798, 103.0], [145.0495, 78.0], [178.175903, 60.0], [199.060699, 65.0], [224.658997, 66.0], [225.664902, 173.0], [230.291702, 69.0], [273.095001, 67.0], [299.117889, 69.0], [303.14801, 91.0], [335.090698, 191.0], [335.128906, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 340.2023 Da; putative annotation: Cannabidiolic acid; putative formula: C22H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097074_n:scan:1859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346099", "EXTRACTSCAN": "24560", "SCANS": "24560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3529000000-b712b91c7641a8c3ad87"}, "peaks": [[57.057499, 44.0], [59.012402, 128.0], [65.803101, 51.0], [68.252098, 48.0], [72.9916, 81.0], [85.027901, 91.0], [87.0065, 54.0], [87.499199, 48.0], [92.565102, 49.0], [99.007103, 67.0], [113.022797, 301.0], [115.4217, 49.0], [121.028, 73.0], [131.033005, 52.0], [193.034698, 433.0], [206.645401, 62.0], [245.154495, 115.0], [265.149689, 118.0], [265.410706, 56.0], [279.23349, 58.0], [311.204987, 111.0], [313.216492, 71.0], [317.321991, 57.0], [339.197601, 180.0], [349.009491, 74.0], [357.208313, 999.0], [397.190613, 82.0], [399.349091, 60.0], [448.227814, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 504.199 Da; putative annotation: 3-(1-Hydroxy-3-methylbutyl)-6-[2-hydroxy-4-methyl-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]phenoxy]-2-methoxybenzoic acid; putative formula: C26H32O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_A2:scan:1016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346100", "EXTRACTSCAN": "24561", "SCANS": "24561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8900000000-f01bfeca64bf814d1b91"}, "peaks": [[59.0131, 298.0], [71.013397, 265.0], [73.028801, 51.0], [74.320198, 35.0], [75.156502, 30.0], [81.356697, 32.0], [85.0289, 50.0], [89.0187, 66.0], [89.024101, 999.0], [91.297798, 30.0], [92.977798, 31.0], [99.008904, 169.0], [101.0242, 505.0], [113.024399, 103.0], [116.879997, 35.0], [117.888603, 33.0], [119.035301, 46.0], [125.024399, 45.0], [131.034805, 239.0], [136.7173, 35.0], [149.045502, 874.0], [161.046494, 84.0], [189.0923, 83.0], [191.056107, 219.0], [209.757599, 38.0], [221.068207, 55.0], [251.075897, 48.0], [254.517899, 38.0], [295.133789, 51.0], [311.099609, 43.0], [347.409393, 38.0], [441.287689, 41.0], [454.665192, 46.0], [531.595276, 44.0], [542.466187, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 102.0312 Da; putative annotation: 3-Deoxytetronic acid - 30.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:3834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346101", "EXTRACTSCAN": "24562", "SCANS": "24562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-5910000000-b5b08aac814920e76bb5"}, "peaks": [[44.996498, 200.0], [58.026299, 200.0], [59.009998, 999.0], [59.594398, 171.0], [60.011799, 171.0], [60.187199, 171.0], [61.981899, 200.0], [71.010696, 599.0], [73.027496, 400.0], [75.005501, 171.0], [77.496597, 171.0], [81.0336, 171.0], [83.012802, 200.0], [89.020599, 799.0], [90.027199, 171.0], [95.018997, 171.0], [97.026802, 200.0], [101.025002, 599.0], [102.011902, 400.0], [103.002296, 999.0], [104.8936, 171.0], [105.015999, 200.0], [107.847504, 171.0], [113.022102, 400.0], [115.040604, 200.0], [115.916496, 171.0], [119.032997, 400.0], [125.031403, 200.0], [131.030807, 200.0], [141.002594, 200.0], [143.035797, 799.0], [158.113693, 200.0], [159.120804, 200.0], [159.298203, 171.0], [161.0448, 799.0], [162.048599, 171.0], [179.049606, 599.0], [184.985901, 171.0], [185.990799, 171.0], [195.019699, 171.0], [203.049194, 200.0], [205.008499, 200.0], [221.062805, 400.0], [222.016602, 171.0], [223.014496, 171.0], [235.001999, 200.0], [245.063004, 171.0], [279.071198, 171.0], [305.088715, 200.0], [380.151794, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 122.0378 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096959_n:scan:484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346102", "EXTRACTSCAN": "24563", "SCANS": "24563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9601000000-a2d0d62f7431fc0e8fd8"}, "peaks": [[53.1423, 58.0], [62.238899, 53.0], [66.148697, 71.0], [71.012199, 198.0], [72.2733, 63.0], [73.028, 72.0], [78.0075, 71.0], [83.170799, 67.0], [89.022903, 999.0], [91.905403, 81.0], [101.022903, 82.0], [110.988998, 73.0], [113.022903, 94.0], [133.049393, 159.0], [138.031403, 155.0], [139.038803, 273.0], [161.044495, 411.0], [254.421097, 72.0], [301.093506, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 97.9775 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1G:scan:510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346103", "EXTRACTSCAN": "24564", "SCANS": "24564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0900000000-0f854918f5db66713489"}, "peaks": [[56.937199, 34.0], [58.381599, 30.0], [63.6693, 32.0], [76.203796, 26.0], [78.926804, 30.0], [102.798203, 28.0], [104.262703, 37.0], [107.036903, 89.0], [107.223701, 28.0], [108.044899, 129.0], [108.448799, 29.0], [114.901497, 219.0], [121.052696, 77.0], [122.060799, 502.0], [125.415497, 29.0], [134.0466, 56.0], [135.032303, 53.0], [138.055496, 152.0], [138.772095, 31.0], [150.055695, 902.0], [166.050797, 260.0], [168.058197, 36.0], [168.066299, 999.0], [169.833496, 36.0], [171.357101, 32.0], [173.461304, 72.0], [216.892807, 30.0], [250.111099, 31.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 638.3312 Da; putative annotation: N/A; putative formula: C34H54O7S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346104", "EXTRACTSCAN": "24565", "SCANS": "24565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9f-9500004000-64c763403b988323ec7e"}, "peaks": [[59.012501, 999.0], [63.899899, 29.0], [67.240601, 26.0], [69.773499, 36.0], [71.012398, 265.0], [72.991997, 39.0], [73.028, 121.0], [75.007401, 104.0], [80.855301, 26.0], [85.028198, 320.0], [87.007401, 254.0], [89.023003, 342.0], [97.028099, 46.0], [98.970497, 30.0], [101.023102, 541.0], [103.038597, 62.0], [113.023201, 156.0], [115.038399, 28.0], [119.033997, 147.0], [122.959396, 26.0], [124.015602, 131.0], [125.023399, 49.0], [127.038803, 34.0], [143.033905, 215.0], [145.049393, 52.0], [161.044296, 112.0], [163.060104, 112.0], [179.055496, 75.0], [205.070801, 87.0], [240.383194, 26.0], [247.082397, 62.0], [343.226807, 39.0], [451.247986, 59.0], [462.896606, 29.0], [633.332886, 135.0], [651.342712, 181.0], [693.349426, 959.0], [753.371521, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 302.1129 Da; putative annotation: N/A; putative formula: C21H18S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346105", "EXTRACTSCAN": "24566", "SCANS": "24566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7629000000-25e15461a74172b12294"}, "peaks": [[59.012699, 356.0], [63.592899, 47.0], [71.012703, 150.0], [75.007202, 47.0], [79.304199, 45.0], [87.007599, 64.0], [88.039299, 65.0], [89.023499, 402.0], [101.0233, 59.0], [113.023102, 70.0], [115.9198, 49.0], [116.070602, 158.0], [123.055199, 60.0], [128.034195, 193.0], [131.7556, 49.0], [165.065903, 187.0], [177.065994, 157.0], [189.265594, 59.0], [190.794907, 53.0], [195.077805, 57.0], [210.121506, 52.0], [217.061096, 54.0], [221.609299, 77.0], [229.063095, 54.0], [232.997696, 60.0], [245.092606, 54.0], [303.071991, 96.0], [340.369507, 52.0], [365.007111, 55.0], [373.201294, 228.0], [391.124908, 81.0], [391.285309, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LNnT (delta mass: 197.0736 Da; putative annotation: N/A; putative formula: C7H11N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:8349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346106", "EXTRACTSCAN": "24567", "SCANS": "24567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-2930110000-d206c56c7d8b817bbb14"}, "peaks": [[71.012604, 592.0], [89.023399, 760.0], [101.023102, 891.0], [113.023399, 659.0], [125.0233, 837.0], [134.208694, 441.0], [161.044601, 999.0], [179.054901, 562.0], [196.061096, 454.0], [221.065399, 672.0], [245.066299, 618.0], [247.496307, 473.0], [337.611511, 415.0], [411.134094, 441.0], [478.3125, 404.0], [526.101929, 602.0], [552.358582, 415.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 174.0001 Da; putative annotation: N/A; putative formula: C7H2N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346107", "EXTRACTSCAN": "24568", "SCANS": "24568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7921000000-413f6d5a485a8f0a91d6"}, "peaks": [[58.331902, 86.0], [59.013901, 231.0], [61.683701, 83.0], [61.897701, 88.0], [62.666401, 75.0], [67.356598, 82.0], [71.014, 274.0], [85.0298, 268.0], [89.024696, 103.0], [98.898102, 79.0], [101.024597, 93.0], [112.866203, 80.0], [114.056297, 87.0], [116.051498, 133.0], [164.7659, 87.0], [174.191605, 89.0], [189.738602, 94.0], [191.047394, 999.0], [203.070801, 168.0], [214.3405, 99.0], [214.359604, 165.0], [303.473999, 93.0], [304.832397, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 144.0582 Da; putative annotation: N/A; putative formula: C3H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346108", "EXTRACTSCAN": "24569", "SCANS": "24569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-7900010000-36996e588955f3e6610f"}, "peaks": [[55.018002, 210.0], [57.033401, 326.0], [59.012699, 519.0], [71.012802, 491.0], [72.992203, 771.0], [73.028603, 811.0], [75.007599, 629.0], [83.012604, 310.0], [83.048798, 259.0], [85.028297, 519.0], [87.007698, 635.0], [87.043999, 222.0], [95.048897, 328.0], [97.028503, 465.0], [99.0075, 403.0], [99.043999, 320.0], [101.0233, 360.0], [107.049103, 232.0], [109.028297, 389.0], [109.064697, 238.0], [111.007698, 195.0], [111.043999, 242.0], [113.023499, 271.0], [113.059799, 220.0], [115.039398, 297.0], [116.927299, 288.0], [121.064903, 295.0], [123.0438, 374.0], [125.023499, 421.0], [125.059898, 296.0], [131.034103, 302.0], [137.060104, 359.0], [139.039505, 359.0], [141.054703, 196.0], [149.059601, 266.0], [151.039597, 217.0], [153.054794, 258.0], [160.841202, 230.0], [161.060501, 220.0], [162.838501, 339.0], [163.076004, 263.0], [165.055206, 282.0], [179.071701, 269.0], [189.055298, 192.0], [189.091995, 197.0], [191.071198, 211.0], [225.9039, 304.0], [273.11441, 186.0], [465.177185, 327.0], [501.186798, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 387.2517 Da; putative annotation: N/A; putative formula: C22H33N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P65:scan:19875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346109", "EXTRACTSCAN": "24570", "SCANS": "24570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2f-0325390000-8b3cb12f12d5f9e46ca1"}, "peaks": [[103.502899, 68.0], [134.982605, 68.0], [164.072601, 999.0], [176.520599, 68.0], [192.343506, 68.0], [235.042007, 688.0], [270.207306, 371.0], [388.245911, 68.0], [391.200897, 155.0], [391.229187, 196.0], [391.235413, 736.0], [391.235413, 864.0], [429.277588, 74.0], [429.494995, 358.0], [431.252014, 371.0], [432.774597, 284.0], [492.338104, 68.0], [509.27121, 790.0], [523.31958, 621.0], [523.323181, 310.0], [524.159607, 81.0], [524.629028, 317.0], [552.318481, 952.0], [552.322205, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 828.3757 Da; putative annotation: N/A; putative formula: C65H48)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_GA5_01_8202:scan:379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346110", "EXTRACTSCAN": "24571", "SCANS": "24571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1900010000-a9ac439c86822b424ac9"}, "peaks": [[71.013702, 38.0], [73.031303, 27.0], [79.054497, 11.0], [81.035103, 17.0], [83.015404, 31.0], [85.0298, 41.0], [86.0327, 13.0], [89.024696, 169.0], [95.013496, 12.0], [97.065903, 19.0], [99.044701, 334.0], [101.024002, 371.0], [113.023804, 276.0], [113.061203, 38.0], [119.0345, 155.0], [123.045197, 132.0], [124.051498, 19.0], [125.024696, 999.0], [126.0289, 34.0], [131.032593, 42.0], [141.056198, 163.0], [143.035004, 57.0], [149.046005, 186.0], [153.054794, 64.0], [155.035599, 39.0], [161.045197, 304.0], [164.0793, 14.0], [165.057907, 13.0], [179.055801, 213.0], [179.108795, 130.0], [189.074493, 28.0], [191.056503, 21.0], [197.125702, 11.0], [201.077301, 59.0], [203.063705, 12.0], [205.125595, 11.0], [221.065506, 41.0], [261.091095, 22.0], [327.144989, 76.0], [359.171814, 25.0], [369.158112, 23.0], [401.180389, 28.0], [402.164001, 11.0], [483.161102, 10.0], [503.215088, 429.0], [504.221893, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 812.4127 Da; putative annotation: N/A; putative formula: C32H60N8O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_BC2_01_3256:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346111", "EXTRACTSCAN": "24572", "SCANS": "24572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pp-1940000000-1034d6aeef3141ff0341"}, "peaks": [[73.032402, 16.0], [89.025497, 122.0], [95.028702, 10.0], [99.008904, 216.0], [101.026001, 40.0], [113.024597, 291.0], [131.033997, 112.0], [133.882095, 12.0], [139.196594, 10.0], [149.045303, 760.0], [150.050003, 25.0], [161.045303, 350.0], [191.056396, 999.0], [192.058594, 36.0], [233.067703, 794.0], [234.069901, 38.0], [293.088196, 433.0], [294.095886, 37.0], [311.099915, 224.0], [312.106689, 31.0], [501.246887, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 62.9514 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_P:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346112", "EXTRACTSCAN": "24573", "SCANS": "24573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0920000000-80fd6238dfd1f9842e6d"}, "peaks": [[59.013199, 11.0], [79.9571, 32.0], [80.964897, 25.0], [95.952202, 35.0], [96.959999, 59.0], [99.925697, 13.0], [106.042397, 16.0], [107.0504, 149.0], [108.045502, 45.0], [108.053596, 20.0], [115.9207, 11.0], [121.029503, 11.0], [136.932205, 10.0], [151.0401, 999.0], [152.035004, 146.0], [152.043701, 132.0], [153.019699, 19.0], [153.055801, 15.0], [156.955505, 11.0], [164.925995, 26.0], [184.950195, 41.0], [186.930496, 17.0], [187.007095, 35.0], [187.097504, 20.0], [187.941406, 10.0], [230.996902, 420.0], [231.998505, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 88.1405 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_37b_NEG:scan:3122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346113", "EXTRACTSCAN": "24574", "SCANS": "24574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-2390000000-9f95ce093f2f58feb90c"}, "peaks": [[57.033501, 37.0], [59.012798, 47.0], [73.028397, 20.0], [78.917801, 165.0], [79.9562, 62.0], [80.915802, 267.0], [80.963898, 61.0], [83.049202, 28.0], [96.959, 194.0], [121.028503, 22.0], [125.060402, 19.0], [175.076202, 25.0], [175.111801, 40.0], [177.090805, 24.0], [179.1082, 25.0], [190.996796, 21.0], [191.026505, 972.0], [191.046799, 25.0], [191.106506, 41.0], [191.143005, 108.0], [192.988205, 32.0], [202.916397, 23.0], [203.107895, 26.0], [204.919495, 21.0], [206.902496, 34.0], [207.138794, 29.0], [207.174301, 45.0], [217.123001, 34.0], [217.159805, 113.0], [218.987305, 35.0], [219.101593, 20.0], [220.028503, 83.0], [221.154099, 91.0], [232.914597, 204.0], [235.016693, 159.0], [235.134995, 119.0], [235.170197, 531.0], [235.200302, 21.0], [238.993103, 37.0], [247.135803, 19.0], [258.981415, 29.0], [261.149292, 51.0], [278.850311, 19.0], [278.907196, 64.0], [278.935913, 21.0], [278.986115, 28.0], [279.092804, 23.0], [279.124512, 231.0], [279.160797, 999.0], [279.195801, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 196.0598 Da; putative annotation: N/A; putative formula: C7H8N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8497:scan:289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346114", "EXTRACTSCAN": "24575", "SCANS": "24575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0923205530-050a6f17f69ab3e86d7b"}, "peaks": [[99.044296, 142.0], [101.023697, 92.0], [112.986702, 750.0], [113.024803, 173.0], [113.063599, 85.0], [123.008797, 84.0], [131.030807, 57.0], [141.052994, 135.0], [143.0354, 422.0], [146.628601, 99.0], [161.046005, 187.0], [167.031799, 490.0], [179.054794, 235.0], [189.072495, 65.0], [193.039307, 57.0], [203.055603, 224.0], [221.072601, 316.0], [222.077805, 61.0], [243.054001, 70.0], [271.039398, 66.0], [276.128387, 71.0], [303.115906, 273.0], [305.089691, 115.0], [305.121307, 59.0], [323.100311, 291.0], [341.105713, 129.0], [345.12381, 75.0], [350.00119, 61.0], [405.141296, 143.0], [411.132599, 58.0], [420.34259, 57.0], [425.137909, 92.0], [485.146698, 551.0], [545.216309, 58.0], [567.189514, 189.0], [629.193298, 808.0], [630.190308, 182.0], [635.157227, 59.0], [647.198425, 414.0], [648.216492, 127.0], [668.230286, 60.0], [729.244812, 999.0], [730.259888, 262.0], [747.263672, 435.0], [751.238281, 155.0], [829.299072, 683.0], [830.306274, 285.0], [851.277222, 164.0], [852.303711, 101.0], [897.290588, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 408.1292 Da; putative annotation: N/A; putative formula: C18H24N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_28_HILICneg:scan:14240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346115", "EXTRACTSCAN": "24576", "SCANS": "24576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-5901100000-fe0d0932eb4054eca77c"}, "peaks": [[50.661701, 266.0], [59.014, 391.0], [63.9375, 255.0], [89.024399, 549.0], [92.954201, 287.0], [95.922096, 311.0], [101.024597, 314.0], [113.024597, 999.0], [119.034203, 284.0], [125.862396, 357.0], [128.766907, 269.0], [161.045502, 502.0], [179.057404, 391.0], [246.300507, 274.0], [383.116486, 493.0], [425.127899, 434.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 242.0806 Da; putative annotation: N/A; putative formula: C12H10N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346116", "EXTRACTSCAN": "24577", "SCANS": "24577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9630000000-c1eca40be96038f7ab43"}, "peaks": [[51.629601, 144.0], [51.7495, 163.0], [55.3708, 151.0], [57.790199, 147.0], [59.012501, 301.0], [60.4622, 160.0], [60.583698, 152.0], [64.312698, 161.0], [71.012398, 502.0], [73.028099, 443.0], [89.023102, 535.0], [89.587799, 182.0], [90.191299, 225.0], [90.594398, 166.0], [91.406197, 166.0], [91.863098, 198.0], [95.038597, 185.0], [101.023102, 920.0], [101.071297, 165.0], [111.0075, 298.0], [124.880699, 173.0], [125.504402, 198.0], [131.033096, 195.0], [135.054596, 173.0], [174.955307, 390.0], [179.055496, 371.0], [186.119202, 213.0], [242.943207, 257.0], [246.130005, 181.0], [259.080994, 999.0], [267.420685, 183.0], [408.404297, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyltyramine sulfate (delta mass: 67.9957 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_13NEG:scan:5254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346117", "EXTRACTSCAN": "24578", "SCANS": "24578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-1690000000-5c217395906557736bf1"}, "peaks": [[70.388298, 12.0], [76.715897, 13.0], [78.447601, 12.0], [79.536598, 13.0], [79.957298, 138.0], [81.800697, 12.0], [91.350998, 13.0], [97.706596, 12.0], [102.297699, 14.0], [102.474098, 14.0], [119.439003, 14.0], [120.522102, 11.0], [124.655403, 12.0], [149.097305, 144.0], [150.100693, 723.0], [165.282806, 16.0], [165.4832, 13.0], [167.621307, 14.0], [173.4729, 25.0], [183.012207, 19.0], [203.456497, 16.0], [229.054596, 114.0], [230.057999, 999.0], [254.141006, 13.0], [298.157104, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 4.4711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S069:scan:5578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346118", "EXTRACTSCAN": "24579", "SCANS": "24579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-6778487470b169851fbf"}, "peaks": [[121.0299, 209.0], [151.037399, 117.0], [195.002106, 262.0], [196.990906, 266.0], [213.087006, 277.0], [229.011093, 214.0], [229.029007, 641.0], [229.108597, 999.0], [230.029297, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Undulatoside A (delta mass: 146.0372 Da; putative annotation: N/A; putative formula: C2H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060091:scan:1406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346119", "EXTRACTSCAN": "24580", "SCANS": "24580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009000000-b6aaadc417829556c471"}, "peaks": [[131.483002, 17.0], [131.487595, 28.0], [131.491806, 15.0], [131.496994, 14.0], [163.039307, 11.0], [191.055695, 14.0], [335.075897, 29.0], [337.092285, 417.0], [338.095612, 21.0], [353.087097, 999.0], [354.091309, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 272.0542 Da; putative annotation: N/A; putative formula: C12H16O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:5055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346120", "EXTRACTSCAN": "24581", "SCANS": "24581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0009000000-edaf50bd57e6a34afd36"}, "peaks": [[76.028297, 49.0], [91.389503, 48.0], [127.0019, 56.0], [313.218109, 999.0], [339.197601, 48.0], [357.208893, 848.0], [629.228088, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346121", "EXTRACTSCAN": "24582", "SCANS": "24582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tf-9300000000-6a950d871b30f6ef46e1"}, "peaks": [[51.7817, 57.0], [57.0345, 217.0], [59.013802, 154.0], [62.251598, 54.0], [67.018898, 296.0], [69.034798, 129.0], [69.146797, 65.0], [71.013802, 340.0], [73.740501, 85.0], [78.959, 241.0], [80.963303, 177.0], [83.014, 82.0], [83.0504, 101.0], [85.029503, 246.0], [87.008797, 89.0], [89.024399, 79.0], [93.034599, 999.0], [96.426399, 73.0], [97.0299, 89.0], [98.9562, 91.0], [98.974602, 71.0], [99.009003, 218.0], [111.009102, 166.0], [129.019394, 574.0], [137.288193, 72.0], [173.0457, 555.0], [187.805695, 76.0], [191.056503, 156.0], [219.051697, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Scoulerine (delta mass: 5.3602 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S029:scan:24396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346122", "EXTRACTSCAN": "24583", "SCANS": "24583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0019000000-7628bb60c1ed1e89a93f"}, "peaks": [[134.080399, 85.0], [147.120407, 149.0], [285.205505, 395.0], [325.13739, 89.0], [325.2005, 134.0], [325.233002, 133.0], [326.143311, 999.0], [327.142792, 89.0], [329.164612, 180.0], [329.233795, 90.0], [330.178497, 358.0], [331.143799, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 30.0046 Da; putative annotation: N/A; putative formula: CH3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:3603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346123", "EXTRACTSCAN": "24584", "SCANS": "24584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbc-1976000000-805261eb30886aec3333"}, "peaks": [[52.243401, 87.0], [72.021797, 103.0], [81.033302, 159.0], [119.048698, 180.0], [121.027496, 135.0], [125.059196, 185.0], [147.0439, 442.0], [148.051102, 151.0], [161.060303, 135.0], [165.090805, 251.0], [191.033798, 387.0], [191.069702, 278.0], [206.058105, 108.0], [209.081299, 999.0], [235.059204, 170.0], [251.069901, 103.0], [251.092194, 262.0], [267.066589, 129.0], [327.125885, 92.0], [338.07901, 124.0], [341.10141, 327.0], [353.10321, 389.0], [371.113312, 462.0], [371.166687, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 302.1511 Da; putative annotation: N/A; putative formula: C12H23N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:3290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346124", "EXTRACTSCAN": "24585", "SCANS": "24585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-7359100000-2eb3f5999270287dd303"}, "peaks": [[59.012402, 526.0], [61.9869, 53.0], [65.998299, 91.0], [66.0, 438.0], [71.012398, 89.0], [78.957603, 91.0], [81.176804, 43.0], [82.880898, 45.0], [84.989098, 763.0], [89.022903, 390.0], [101.023003, 233.0], [110.073502, 38.0], [113.0233, 83.0], [119.033501, 223.0], [152.9944, 386.0], [161.0448, 44.0], [179.055603, 170.0], [212.320404, 39.0], [241.216995, 67.0], [255.231796, 238.0], [256.236511, 58.0], [279.232605, 434.0], [280.237213, 41.0], [281.247498, 385.0], [282.252594, 56.0], [283.265289, 418.0], [284.26709, 184.0], [301.218689, 65.0], [303.232391, 426.0], [304.236206, 156.0], [305.216492, 305.0], [305.249512, 269.0], [311.22229, 57.0], [325.203308, 38.0], [327.234802, 73.0], [339.200897, 999.0], [341.108398, 563.0], [358.131897, 46.0], [359.295105, 49.0], [386.291595, 65.0], [400.985291, 41.0], [401.03479, 44.0], [480.306488, 40.0], [480.441315, 195.0], [481.446014, 263.0], [512.655518, 40.0], [561.40979, 65.0], [582.541687, 56.0], [642.490112, 38.0], [643.131714, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 5-phosphate (delta mass: 290.3785 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_21a_NEG:scan:3039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346125", "EXTRACTSCAN": "24586", "SCANS": "24586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-9230100000-e9d94f0c2e774f4fde30"}, "peaks": [[57.033699, 133.0], [59.012798, 361.0], [71.013, 121.0], [71.049004, 99.0], [72.992203, 159.0], [73.028397, 164.0], [78.9179, 388.0], [78.958099, 681.0], [79.956299, 296.0], [80.915802, 374.0], [80.964302, 449.0], [83.049301, 90.0], [85.0289, 108.0], [87.007797, 182.0], [87.257103, 76.0], [94.339401, 71.0], [95.0495, 82.0], [96.959, 431.0], [96.968597, 216.0], [97.028702, 109.0], [97.265602, 72.0], [99.043602, 74.0], [107.049599, 80.0], [116.9272, 82.0], [123.044296, 84.0], [123.080498, 111.0], [125.0597, 71.0], [126.904404, 393.0], [133.063293, 86.0], [135.080399, 82.0], [157.105499, 85.0], [163.013306, 81.0], [176.478394, 82.0], [181.084396, 83.0], [211.0009, 999.0], [225.132706, 125.0], [225.154907, 133.0], [248.855301, 142.0], [259.191711, 246.0], [304.878113, 103.0], [325.21759, 76.0], [439.115906, 348.0], [459.237213, 86.0], [475.273193, 96.0], [493.380493, 92.0], [500.944885, 113.0], [519.226929, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGALACTOSAMINE (delta mass: 388.2469 Da; putative annotation: N/A; putative formula: C21H40O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_27b_NEG:scan:3272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346126", "EXTRACTSCAN": "24587", "SCANS": "24587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-6920001000-599732a1822ea719764b"}, "peaks": [[54.111, 35.0], [56.582802, 31.0], [57.033501, 48.0], [59.012798, 364.0], [71.012802, 376.0], [72.991997, 40.0], [73.028503, 48.0], [75.007698, 68.0], [78.917801, 35.0], [83.012901, 57.0], [85.028503, 508.0], [87.007599, 199.0], [89.0233, 49.0], [90.621498, 34.0], [95.012299, 37.0], [99.0075, 74.0], [100.039299, 812.0], [101.022903, 54.0], [101.4944, 32.0], [103.002197, 42.0], [112.039299, 296.0], [113.023399, 999.0], [113.032204, 22.0], [126.301399, 31.0], [126.904297, 45.0], [128.034302, 66.0], [160.841293, 69.0], [162.838196, 38.0], [175.024094, 153.0], [202.071594, 455.0], [211.205505, 140.0], [223.573807, 78.0], [223.597397, 67.0], [312.253998, 185.0], [511.26239, 35.0], [590.322021, 78.0], [608.32843, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 200.157 Da; putative annotation: N/A; putative formula: C15H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_047:scan:3470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346127", "EXTRACTSCAN": "24588", "SCANS": "24588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9620000000-46e86b82b5f5ede10d86"}, "peaks": [[57.033298, 628.0], [59.0126, 999.0], [69.034103, 152.0], [71.0495, 263.0], [72.991501, 411.0], [73.027901, 411.0], [80.963799, 221.0], [83.048798, 250.0], [85.028297, 197.0], [85.065399, 193.0], [87.007202, 471.0], [87.044098, 203.0], [96.958603, 586.0], [97.064201, 220.0], [99.005798, 136.0], [99.043404, 266.0], [109.064003, 202.0], [111.042999, 273.0], [111.0802, 167.0], [113.023598, 284.0], [113.059601, 249.0], [121.063698, 158.0], [123.080299, 264.0], [125.059601, 258.0], [127.0373, 130.0], [137.095398, 194.0], [139.074905, 183.0], [147.078903, 152.0], [149.096298, 192.0], [151.074905, 156.0], [153.091293, 147.0], [165.091293, 147.0], [175.110901, 151.0], [177.089706, 151.0], [187.111603, 211.0], [189.125397, 190.0], [201.126602, 137.0], [203.143295, 153.0], [217.158997, 246.0], [229.161194, 169.0], [243.174606, 294.0], [261.182312, 455.0], [344.327515, 139.0], [349.185608, 217.0], [393.187988, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 330.2566 Da; putative annotation: N/A; putative formula: C15H34N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:6084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346128", "EXTRACTSCAN": "24589", "SCANS": "24589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5302900000-990753a62e08391eb8b3"}, "peaks": [[53.4809, 58.0], [55.017601, 50.0], [57.033298, 74.0], [59.012402, 114.0], [69.535797, 127.0], [69.539902, 135.0], [71.012497, 161.0], [85.5158, 42.0], [89.023399, 74.0], [95.012604, 43.0], [96.778999, 84.0], [101.022903, 63.0], [125.095497, 76.0], [147.200806, 39.0], [151.060104, 246.0], [168.904999, 39.0], [171.1017, 103.0], [187.0961, 64.0], [198.542297, 50.0], [207.140396, 47.0], [230.786499, 42.0], [245.046402, 53.0], [309.207214, 74.0], [311.219391, 51.0], [320.092285, 44.0], [321.02121, 47.0], [347.293915, 80.0], [391.284607, 82.0], [437.326599, 96.0], [463.310791, 340.0], [481.252289, 97.0], [481.317291, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Palatinose CollisionEnergy:102040 (delta mass: 648.2127 Da; putative annotation: N/A; putative formula: C39H40N2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL44:scan:3633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346129", "EXTRACTSCAN": "24590", "SCANS": "24590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000010339-419586d294ae70ff728c"}, "peaks": [[323.100586, 285.0], [503.159088, 204.0], [545.166687, 318.0], [737.237488, 185.0], [749.234375, 559.0], [767.267273, 251.0], [815.328918, 259.0], [827.259583, 261.0], [869.281616, 334.0], [869.322876, 201.0], [989.346375, 749.0], [989.490417, 999.0], [989.613281, 892.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannitol (delta mass: 70.0628 Da; putative annotation: N/A; putative formula: C2H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346130", "EXTRACTSCAN": "24591", "SCANS": "24591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-8920000000-00b5788d8e2bd0e45b53"}, "peaks": [[59.0172, 999.0], [71.013802, 351.0], [85.028198, 96.0], [87.059303, 582.0], [101.0243, 784.0], [113.023804, 332.0], [113.035301, 111.0], [124.052002, 348.0], [126.075401, 467.0], [207.112106, 150.0], [251.1315, 495.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 76.0542 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:2711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346131", "EXTRACTSCAN": "24592", "SCANS": "24592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0039100000-f8cb0aa96aa3ed4d43f4"}, "peaks": [[57.034801, 28.0], [106.889999, 21.0], [144.2798, 20.0], [165.416595, 22.0], [191.1091, 27.0], [217.125, 128.0], [229.124893, 51.0], [247.099106, 72.0], [269.155914, 41.0], [287.165985, 244.0], [313.147614, 33.0], [331.156708, 999.0], [331.196991, 20.0], [332.160706, 22.0], [339.955597, 19.0], [353.180695, 33.0], [371.185394, 47.0], [389.198212, 157.0], [407.205292, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 183.0325 Da; putative annotation: N/A; putative formula: C3H11N3O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:6484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346132", "EXTRACTSCAN": "24593", "SCANS": "24593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-d5e3f89c4bb8748d6078"}, "peaks": [[59.4119, 46.0], [66.882301, 44.0], [67.124802, 45.0], [116.928299, 612.0], [134.061005, 457.0], [135.064301, 341.0], [151.617798, 51.0], [153.927307, 58.0], [166.920898, 51.0], [178.035995, 59.0], [178.050903, 999.0], [179.054199, 857.0], [200.880905, 89.0], [252.116302, 45.0], [310.111511, 65.0], [333.937714, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 136.0529 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_1:scan:720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346133", "EXTRACTSCAN": "24594", "SCANS": "24594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9640000000-245c47a0aae98561eeaf"}, "peaks": [[52.433498, 207.0], [55.020802, 206.0], [57.0336, 410.0], [59.012901, 999.0], [65.932602, 197.0], [71.012703, 378.0], [73.028503, 465.0], [80.963997, 426.0], [83.049004, 351.0], [85.028503, 713.0], [87.007797, 249.0], [87.044197, 256.0], [95.049202, 298.0], [97.028, 289.0], [99.044296, 466.0], [106.067703, 198.0], [107.048798, 217.0], [108.187202, 189.0], [111.044296, 207.0], [113.059898, 298.0], [115.039703, 215.0], [123.044601, 223.0], [123.0811, 265.0], [125.059998, 421.0], [139.075195, 338.0], [144.845001, 201.0], [151.076599, 279.0], [153.054596, 267.0], [167.071701, 214.0], [179.070908, 237.0], [187.574097, 207.0], [199.087006, 242.0], [207.103302, 220.0], [225.039597, 427.0], [242.997192, 372.0], [286.958008, 358.0], [287.05661, 241.0], [287.109711, 646.0], [287.150299, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 370.103 Da; putative annotation: N/A; putative formula: C17H26N2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1035.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_75:scan:1452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346134", "EXTRACTSCAN": "24595", "SCANS": "24595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdj-0003049562-6273265db6001a16aa12"}, "peaks": [[263.072693, 417.0], [341.098785, 452.0], [341.107605, 449.0], [371.018188, 343.0], [372.034912, 411.0], [383.117889, 405.0], [425.126312, 544.0], [500.146606, 402.0], [503.164215, 999.0], [503.167786, 254.0], [545.179688, 597.0], [547.407776, 245.0], [587.180603, 310.0], [588.178223, 423.0], [605.179993, 786.0], [605.199585, 355.0], [606.196716, 325.0], [606.204529, 251.0], [613.159912, 405.0], [665.202271, 301.0], [665.206421, 532.0], [665.21051, 508.0], [665.21051, 597.0], [665.2146, 278.0], [665.218689, 337.0], [666.210693, 251.0], [666.210693, 437.0], [666.214783, 476.0], [707.216125, 390.0], [707.220276, 476.0], [749.228699, 635.0], [749.232971, 369.0], [750.224915, 299.0], [751.513611, 290.0], [753.169617, 266.0], [767.239929, 544.0], [825.106323, 366.0], [827.229797, 423.0], [827.26178, 464.0], [827.26178, 807.0], [827.270996, 411.0], [828.514404, 399.0], [869.256592, 284.0], [869.27533, 313.0], [869.284729, 263.0], [869.546997, 257.0], [989.308105, 426.0], [989.318115, 727.0], [990.322815, 384.0], [999.066711, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 158.0218 Da; putative annotation: D-GLUCURONOLACTONE; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346135", "EXTRACTSCAN": "24596", "SCANS": "24596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-5902000000-fea99f483643a34c6a97"}, "peaks": [[55.0182, 30.0], [57.0341, 40.0], [59.013302, 164.0], [69.034103, 36.0], [71.013496, 223.0], [72.992699, 109.0], [73.029099, 91.0], [75.0084, 53.0], [81.034401, 41.0], [83.013603, 49.0], [85.029297, 183.0], [87.008598, 413.0], [89.0242, 63.0], [97.029503, 56.0], [99.008598, 58.0], [99.045197, 46.0], [101.024498, 43.0], [109.029602, 81.0], [111.008797, 41.0], [111.045403, 46.0], [113.024696, 77.0], [113.060699, 26.0], [115.003799, 287.0], [115.040001, 25.0], [117.019302, 29.0], [121.029503, 42.0], [125.024498, 57.0], [127.040298, 43.0], [135.029694, 66.0], [137.024704, 39.0], [139.0401, 148.0], [141.019608, 27.0], [145.014297, 54.0], [151.039993, 51.0], [155.035095, 40.0], [157.014404, 28.0], [157.050705, 68.0], [165.019196, 225.0], [169.050705, 101.0], [171.029495, 31.0], [173.045197, 50.0], [175.024796, 999.0], [183.029602, 65.0], [199.025299, 38.0], [213.041504, 31.0], [217.035294, 31.0], [229.035507, 44.0], [255.051407, 28.0], [335.062286, 653.0], [335.097504, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 908.4988 Da; putative annotation: Saikosaponin C; putative formula: C48H76O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1087.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346136", "EXTRACTSCAN": "24597", "SCANS": "24597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-87e511d6b4f3b1e2682b"}, "peaks": [[71.0159, 46.0], [76.3937, 40.0], [76.995003, 29.0], [85.030502, 158.0], [87.045898, 322.0], [88.709702, 26.0], [89.025497, 371.0], [95.012497, 72.0], [97.793404, 36.0], [101.026497, 315.0], [113.023903, 697.0], [114.027603, 33.0], [119.034798, 401.0], [131.034607, 49.0], [137.024002, 27.0], [139.003494, 686.0], [140.005295, 37.0], [140.856705, 24.0], [143.036499, 22.0], [149.045593, 66.0], [161.0439, 121.0], [179.056396, 514.0], [180.059204, 37.0], [181.018997, 64.0], [191.072693, 34.0], [289.060486, 33.0], [501.157715, 23.0], [504.240601, 33.0], [590.591003, 26.0], [617.390625, 26.0], [644.385071, 22.0], [653.432129, 25.0], [685.432617, 58.0], [685.498718, 23.0], [728.418701, 29.0], [731.449219, 32.0], [732.436523, 30.0], [757.375916, 64.0], [776.425171, 23.0], [863.484985, 68.0], [864.410889, 32.0], [907.49823, 184.0], [908.478088, 78.0], [941.492798, 25.0], [999.656128, 35.0], [1044.561157, 25.0], [1081.324585, 27.0], [1085.535645, 31.0], [1086.501465, 24.0], [1087.530518, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 486.1587 Da; putative annotation: MALTOTRIOSE; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:6507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346137", "EXTRACTSCAN": "24598", "SCANS": "24598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-1402239300-ffe5efe2ef1340f58eab"}, "peaks": [[59.010101, 318.0], [61.987598, 318.0], [101.027603, 182.0], [141.016602, 500.0], [142.026398, 182.0], [143.019699, 182.0], [161.042297, 999.0], [177.012894, 182.0], [179.056793, 318.0], [263.078888, 182.0], [281.098389, 182.0], [323.105286, 182.0], [341.10611, 636.0], [383.118988, 318.0], [425.130615, 318.0], [443.12381, 500.0], [485.048615, 182.0], [485.150696, 318.0], [503.167114, 636.0], [545.168091, 636.0], [587.185974, 636.0], [605.190918, 500.0], [646.958008, 182.0], [647.097412, 182.0], [647.866272, 182.0], [659.317017, 182.0], [663.086182, 182.0], [664.838928, 182.0], [665.215881, 817.0], [666.793579, 182.0], [666.931519, 182.0], [672.846008, 182.0], [675.674316, 182.0], [678.783081, 182.0], [680.362122, 182.0], [684.878479, 182.0], [687.772522, 182.0], [688.834412, 182.0], [688.97821, 182.0], [689.243896, 182.0], [689.727295, 182.0], [703.794373, 182.0], [704.849976, 182.0], [704.973083, 182.0], [707.015686, 182.0], [707.232483, 636.0], [709.345825, 182.0], [710.255615, 182.0], [731.750183, 182.0], [827.290771, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 84.6731 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.904000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_30.75:scan:1142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346138", "EXTRACTSCAN": "24599", "SCANS": "24599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290016700-82ea79b47aac95891a0e"}, "peaks": [[71.015198, 20.0], [85.029701, 19.0], [87.007896, 46.0], [101.024101, 28.0], [113.024902, 141.0], [119.035202, 22.0], [126.058601, 26.0], [142.048904, 36.0], [153.000198, 21.0], [154.0513, 19.0], [161.043594, 70.0], [168.065796, 28.0], [170.045502, 23.0], [179.056, 27.0], [220.086197, 26.0], [237.220993, 29.0], [253.215302, 51.0], [255.233093, 82.0], [256.239594, 20.0], [265.220001, 39.0], [267.231415, 145.0], [279.232513, 231.0], [280.263489, 98.0], [281.248596, 246.0], [290.086914, 606.0], [293.248108, 51.0], [295.224701, 64.0], [296.243713, 21.0], [297.242401, 84.0], [299.256714, 37.0], [408.14389, 29.0], [438.141998, 92.0], [470.156403, 30.0], [506.489014, 28.0], [536.162903, 21.0], [536.505676, 172.0], [537.498291, 20.0], [572.184387, 64.0], [655.189575, 28.0], [655.206116, 33.0], [655.233582, 63.0], [670.442017, 53.0], [673.228271, 637.0], [674.218872, 29.0], [680.531982, 39.0], [680.556824, 57.0], [683.50177, 211.0], [698.547485, 80.0], [757.498413, 535.0], [757.910217, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 356.1496 Da; putative annotation: N/A; putative formula: C19H16N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_33:scan:3057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346139", "EXTRACTSCAN": "24600", "SCANS": "24600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0974205000-3db8f866b104789a6611"}, "peaks": [[171.101593, 664.0], [189.091904, 999.0], [211.537201, 194.0], [211.775299, 124.0], [255.195602, 681.0], [276.2789, 428.0], [327.162201, 886.0], [427.169586, 447.0], [638.72937, 59.0], [651.290283, 422.0], [683.375122, 205.0], [683.437378, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 124.0439 Da; putative annotation: N/A; putative formula: C7H9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346140", "EXTRACTSCAN": "24601", "SCANS": "24601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9821100000-46d4099244485a0c7806"}, "peaks": [[57.0336, 159.0], [58.017899, 130.0], [59.012798, 519.0], [71.012901, 195.0], [72.992104, 415.0], [73.028297, 556.0], [75.007797, 183.0], [83.012703, 142.0], [85.028503, 553.0], [87.007896, 315.0], [89.023499, 179.0], [95.048897, 176.0], [97.028702, 235.0], [97.049698, 110.0], [99.007896, 112.0], [99.0439, 121.0], [101.0233, 150.0], [109.027901, 168.0], [110.023804, 148.0], [111.044098, 252.0], [112.039497, 139.0], [112.984497, 250.0], [113.023399, 346.0], [115.039398, 148.0], [116.927902, 182.0], [121.064796, 142.0], [123.044296, 204.0], [125.023804, 132.0], [127.039299, 131.0], [135.044601, 117.0], [135.0811, 149.0], [137.059799, 121.0], [139.038696, 164.0], [151.075607, 162.0], [157.274399, 123.0], [165.055801, 144.0], [168.066101, 113.0], [175.075607, 199.0], [175.113495, 138.0], [197.153198, 115.0], [219.025604, 999.0], [227.107498, 160.0], [287.092987, 145.0], [301.108612, 120.0], [303.160889, 262.0], [390.517395, 106.0], [467.151794, 696.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HORDENINE (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:8186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346141", "EXTRACTSCAN": "24602", "SCANS": "24602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0920000000-d6e9f10bc284db11766d"}, "peaks": [[52.8111, 29.0], [54.450802, 24.0], [76.465302, 29.0], [88.354202, 25.0], [103.965698, 23.0], [108.0448, 111.0], [109.610901, 23.0], [164.107407, 999.0], [164.122696, 54.0], [208.0979, 100.0], [222.087006, 43.0], [250.146896, 36.0], [294.077515, 37.0], [294.136688, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 53.9888 Da; putative annotation: N/A; putative formula: C6H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_1_T10_NEG:scan:4625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346142", "EXTRACTSCAN": "24603", "SCANS": "24603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-9600000000-a50f13a5a6889e846c99"}, "peaks": [[53.796299, 354.0], [53.7967, 378.0], [55.3269, 391.0], [55.327301, 417.0], [59.012501, 610.0], [59.012901, 914.0], [59.013302, 999.0], [59.013802, 798.0], [59.014198, 450.0], [64.547096, 335.0], [64.5476, 377.0], [71.012901, 574.0], [71.013496, 678.0], [71.014, 558.0], [71.910103, 372.0], [71.910698, 448.0], [71.911201, 336.0], [75.007599, 484.0], [75.008202, 640.0], [75.008797, 580.0], [75.009499, 350.0], [82.989799, 430.0], [82.990501, 465.0], [82.991203, 352.0], [86.879997, 423.0], [86.880699, 512.0], [86.8815, 443.0], [89.671898, 349.0], [89.672699, 411.0], [89.6735, 363.0], [111.043701, 605.0], [111.0448, 856.0], [111.045898, 849.0], [111.046997, 602.0], [126.648201, 425.0], [126.649498, 496.0], [126.650902, 407.0], [127.038399, 612.0], [127.039703, 780.0], [127.0411, 701.0], [127.042397, 440.0], [127.058701, 370.0], [127.060097, 473.0], [127.061501, 392.0], [145.048798, 396.0], [145.050507, 470.0], [145.052094, 385.0], [155.032806, 511.0], [155.034607, 604.0], [155.036499, 491.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 226.1011 Da; putative annotation: N/A; putative formula: C8H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346143", "EXTRACTSCAN": "24604", "SCANS": "24604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9610000000-61c51cd3df4804abcae8"}, "peaks": [[57.033401, 218.0], [59.013, 591.0], [69.033401, 212.0], [71.012604, 327.0], [72.991997, 756.0], [73.028198, 999.0], [73.366501, 213.0], [75.007698, 528.0], [78.917702, 215.0], [81.033401, 226.0], [83.049202, 172.0], [85.028099, 280.0], [87.007797, 451.0], [87.0448, 230.0], [89.0233, 176.0], [95.048897, 342.0], [95.305199, 176.0], [97.028397, 252.0], [99.007797, 422.0], [99.0438, 214.0], [101.023499, 252.0], [109.029297, 249.0], [112.984802, 317.0], [113.023499, 248.0], [113.059898, 251.0], [116.927696, 283.0], [121.0653, 242.0], [123.044403, 332.0], [125.023598, 277.0], [125.0597, 230.0], [127.039398, 303.0], [135.127899, 195.0], [137.059494, 194.0], [139.038696, 288.0], [139.075302, 235.0], [153.055099, 509.0], [160.8414, 461.0], [163.075394, 190.0], [209.430206, 214.0], [225.090897, 220.0], [225.761703, 497.0], [290.642792, 197.0], [583.248779, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 170.1101 Da; putative annotation: N/A; putative formula: C13H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ85_neg_1:scan:2495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346144", "EXTRACTSCAN": "24605", "SCANS": "24605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9700110000-c31a0a50d14e4dfd954a"}, "peaks": [[57.033401, 355.0], [59.012798, 576.0], [71.012703, 246.0], [71.049103, 222.0], [72.991997, 419.0], [73.028397, 466.0], [78.917801, 161.0], [78.958, 157.0], [79.956398, 264.0], [80.963997, 323.0], [83.049004, 316.0], [85.028297, 473.0], [87.007401, 550.0], [87.044098, 167.0], [95.049004, 205.0], [96.958801, 460.0], [97.028603, 211.0], [97.064499, 244.0], [99.007698, 213.0], [99.0439, 269.0], [101.023201, 322.0], [111.0075, 212.0], [111.044098, 299.0], [111.080299, 165.0], [113.023598, 312.0], [113.059502, 157.0], [115.038902, 245.0], [116.927399, 373.0], [121.064903, 245.0], [123.080498, 393.0], [125.0597, 278.0], [126.903999, 198.0], [129.0186, 161.0], [135.080704, 339.0], [139.0755, 299.0], [147.080795, 159.0], [149.060196, 164.0], [149.096893, 184.0], [161.0952, 160.0], [179.069702, 158.0], [187.112595, 200.0], [191.107803, 186.0], [225.205002, 216.0], [225.227905, 290.0], [361.20401, 175.0], [405.187286, 197.0], [431.203888, 170.0], [449.180511, 198.0], [493.207092, 180.0], [511.176514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\" (delta mass: 207.916 Da; putative annotation: N/A; putative formula: O11S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:5429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346145", "EXTRACTSCAN": "24606", "SCANS": "24606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0169000000-14428ac22e01032d2aab"}, "peaks": [[154.141602, 123.0], [162.482895, 114.0], [174.0504, 116.0], [219.057693, 999.0], [245.785095, 141.0], [303.144714, 190.0], [316.983398, 141.0], [318.981415, 122.0], [326.985413, 188.0], [340.981812, 132.0], [342.981506, 454.0], [346.994507, 132.0], [366.984192, 172.0], [386.994995, 170.0], [426.983002, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 326.1578 Da; putative annotation: N/A; putative formula: C13H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346146", "EXTRACTSCAN": "24607", "SCANS": "24607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pd-8923500000-0419a983f86322b3776b"}, "peaks": [[50.330101, 41.0], [55.017601, 110.0], [67.403099, 44.0], [68.178101, 126.0], [68.181602, 85.0], [71.008797, 43.0], [71.012398, 292.0], [73.028198, 68.0], [75.105797, 37.0], [83.012497, 336.0], [85.028198, 394.0], [95.012604, 79.0], [96.910896, 49.0], [97.028099, 45.0], [99.007301, 254.0], [101.023201, 120.0], [113.0233, 778.0], [115.038902, 122.0], [125.023399, 109.0], [143.033997, 708.0], [157.050293, 108.0], [159.065796, 80.0], [175.061096, 69.0], [233.102493, 85.0], [259.083405, 53.0], [291.108398, 191.0], [293.014313, 45.0], [293.124512, 148.0], [301.093903, 52.0], [305.123901, 122.0], [349.151001, 535.0], [363.165192, 78.0], [372.723785, 42.0], [380.5849, 48.0], [439.152588, 50.0], [441.196503, 104.0], [447.698212, 51.0], [487.137604, 94.0], [487.202789, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 130.136 Da; putative annotation: N/A; putative formula: C4H14N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346147", "EXTRACTSCAN": "24608", "SCANS": "24608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05aa-8921300000-7bcbe36545e158dcfb13"}, "peaks": [[59.012699, 301.0], [69.033501, 226.0], [71.0131, 235.0], [72.991997, 607.0], [74.178001, 272.0], [78.958, 600.0], [79.956398, 346.0], [80.964104, 603.0], [85.028503, 439.0], [86.154701, 214.0], [87.007698, 723.0], [96.959198, 999.0], [99.007797, 339.0], [99.924599, 223.0], [100.039398, 560.0], [101.023598, 247.0], [110.023804, 406.0], [112.039398, 485.0], [112.984596, 226.0], [113.023499, 254.0], [115.9198, 221.0], [116.927597, 460.0], [124.039497, 419.0], [128.0345, 309.0], [129.019196, 278.0], [129.128601, 241.0], [130.049896, 231.0], [136.0392, 323.0], [136.076202, 231.0], [138.054794, 480.0], [149.059402, 275.0], [165.054993, 204.0], [170.045105, 244.0], [175.406097, 218.0], [180.066406, 244.0], [205.061493, 309.0], [210.980194, 297.0], [210.989594, 458.0], [230.117706, 248.0], [265.082886, 236.0], [297.109497, 246.0], [317.115387, 362.0], [351.002106, 216.0], [361.104889, 356.0], [362.136108, 236.0], [404.061615, 285.0], [404.100403, 411.0], [404.146515, 359.0], [405.089813, 786.0], [405.124207, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 206.0791 Da; putative annotation: N/A; putative formula: C8H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346148", "EXTRACTSCAN": "24609", "SCANS": "24609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-0309030000-1f1f62c25e8e59529d55"}, "peaks": [[80.2155, 34.0], [136.015396, 63.0], [151.039093, 132.0], [173.534302, 366.0], [173.553604, 198.0], [229.049393, 70.0], [255.067505, 46.0], [297.109985, 48.0], [299.089386, 59.0], [300.099609, 90.0], [312.100311, 133.0], [314.116089, 165.0], [315.122589, 999.0], [316.125885, 90.0], [319.560303, 47.0], [327.122498, 325.0], [329.140411, 77.0], [345.133514, 72.0], [353.102905, 120.0], [371.111511, 97.0], [475.196808, 161.0], [505.206604, 678.0], [506.212708, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 340.1011 Da; putative annotation: N/A; putative formula: C15H21N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_GA4_01_3019:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346149", "EXTRACTSCAN": "24610", "SCANS": "24610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0961000000-82cf062ccbf4d3e4c4ef"}, "peaks": [[131.034698, 172.0], [143.034805, 67.0], [149.044098, 999.0], [189.084702, 226.0], [191.056305, 462.0], [221.070496, 345.0], [251.0793, 482.0], [281.084412, 150.0], [293.086304, 78.0], [295.133087, 231.0], [311.096313, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 274.1214 Da; putative annotation: N/A; putative formula: C17H22O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346150", "EXTRACTSCAN": "24611", "SCANS": "24611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9810100000-bdb78e18826784fed1bc"}, "peaks": [[57.0336, 523.0], [59.012798, 713.0], [71.012901, 476.0], [72.991898, 791.0], [73.028503, 888.0], [75.007797, 814.0], [78.918098, 280.0], [80.915802, 306.0], [81.0336, 321.0], [83.012497, 243.0], [83.049202, 292.0], [85.028503, 693.0], [87.0075, 999.0], [89.023201, 292.0], [95.048798, 241.0], [97.028397, 739.0], [99.007599, 320.0], [99.044098, 485.0], [101.0233, 381.0], [107.049004, 287.0], [109.028397, 350.0], [111.044296, 497.0], [113.023399, 406.0], [116.927803, 297.0], [121.064598, 258.0], [123.044197, 468.0], [125.023804, 335.0], [125.059998, 222.0], [127.0392, 384.0], [135.043701, 249.0], [137.060104, 440.0], [139.075607, 385.0], [141.054703, 279.0], [149.059998, 313.0], [151.075699, 241.0], [153.055405, 373.0], [160.841293, 514.0], [162.838699, 298.0], [163.076599, 231.0], [165.054901, 397.0], [177.055206, 333.0], [179.071198, 235.0], [191.070007, 261.0], [203.105896, 245.0], [217.086594, 233.0], [222.140503, 600.0], [273.112701, 248.0], [453.177185, 510.0], [499.156799, 600.0], [499.214813, 505.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 79.0635 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_O:scan:661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346151", "EXTRACTSCAN": "24612", "SCANS": "24612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0940000000-34887fd0f5b3943ba17e"}, "peaks": [[79.956703, 17.0], [85.003799, 16.0], [104.953796, 11.0], [150.915802, 18.0], [157.007904, 12.0], [162.056, 999.0], [198.113602, 260.0], [199.116898, 27.0], [241.119598, 674.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 264.171 Da; putative annotation: N/A; putative formula: C10H25N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346152", "EXTRACTSCAN": "24613", "SCANS": "24613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9881800000-8d2a04c11bb867550861"}, "peaks": [[59.012501, 204.0], [63.5476, 121.0], [71.012299, 252.0], [72.9916, 297.0], [84.087997, 149.0], [85.028, 452.0], [87.007301, 170.0], [91.971497, 147.0], [113.022903, 553.0], [118.8741, 128.0], [135.396301, 154.0], [137.021393, 202.0], [148.034302, 145.0], [154.994995, 265.0], [174.953705, 168.0], [209.963394, 166.0], [212.108704, 171.0], [255.270996, 136.0], [263.164795, 834.0], [274.732788, 165.0], [279.159088, 138.0], [288.714905, 152.0], [331.175201, 211.0], [439.193604, 656.0], [457.205505, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 180.015 Da; putative annotation: N/A; putative formula: C11H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_7:scan:489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346153", "EXTRACTSCAN": "24614", "SCANS": "24614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0921000000-2183510d2e819e762498"}, "peaks": [[112.984398, 21.0], [117.0336, 11.0], [117.054497, 68.0], [134.036301, 171.0], [149.059601, 56.0], [160.015594, 21.0], [175.039001, 476.0], [176.042694, 24.0], [179.881104, 14.0], [193.049698, 999.0], [193.0923, 11.0], [194.052902, 64.0], [197.011902, 14.0], [228.988602, 23.0], [248.9944, 40.0], [269.001709, 14.0], [289.009308, 10.0], [293.102509, 323.0], [294.104401, 25.0], [373.003387, 21.0], [373.059509, 199.0], [373.115295, 12.0], [373.258392, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 188.1572 Da; putative annotation: N/A; putative formula: C14H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_074:scan:3434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346154", "EXTRACTSCAN": "24615", "SCANS": "24615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9620000000-99f0db1a73920f6ec456"}, "peaks": [[57.033798, 495.0], [59.012798, 999.0], [69.033699, 192.0], [71.013199, 177.0], [71.0494, 198.0], [72.991898, 529.0], [73.028503, 513.0], [80.9646, 154.0], [83.049103, 268.0], [85.028198, 285.0], [87.007401, 354.0], [87.044601, 326.0], [95.049103, 166.0], [96.959297, 193.0], [97.028297, 235.0], [97.064697, 203.0], [99.008102, 193.0], [99.043503, 323.0], [101.022499, 156.0], [109.065598, 179.0], [111.044403, 299.0], [111.079903, 233.0], [113.022499, 230.0], [113.061096, 153.0], [121.064201, 167.0], [123.080498, 379.0], [125.058701, 199.0], [135.080597, 188.0], [137.059692, 203.0], [137.095306, 158.0], [139.074997, 156.0], [139.112595, 158.0], [149.096298, 276.0], [163.110992, 155.0], [167.071304, 146.0], [175.111298, 195.0], [177.092606, 132.0], [177.126404, 199.0], [179.102097, 146.0], [191.106903, 215.0], [205.160004, 228.0], [207.136993, 173.0], [217.160004, 169.0], [231.176407, 269.0], [249.187698, 241.0], [261.148193, 150.0], [293.214905, 178.0], [319.184296, 192.0], [337.200714, 153.0], [381.17691, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 80.0279 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d0:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346155", "EXTRACTSCAN": "24616", "SCANS": "24616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-8900400000-ee753a7aeeea8eaaae15"}, "peaks": [[59.012501, 322.0], [62.127602, 117.0], [64.884399, 118.0], [71.012299, 283.0], [79.735298, 116.0], [79.955704, 135.0], [80.963997, 126.0], [85.028198, 320.0], [86.549698, 139.0], [89.023201, 221.0], [96.9589, 311.0], [97.028099, 215.0], [99.007401, 314.0], [101.023102, 263.0], [109.370003, 124.0], [111.044197, 151.0], [112.075104, 127.0], [113.0233, 884.0], [113.277702, 118.0], [122.611801, 154.0], [126.627502, 142.0], [128.034393, 312.0], [139.0392, 214.0], [139.8013, 129.0], [143.033493, 220.0], [158.432602, 152.0], [289.310089, 151.0], [350.667389, 180.0], [398.045807, 151.0], [403.12561, 504.0], [421.135193, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 90.0274 Da; putative annotation: N/A; putative formula: C2H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346156", "EXTRACTSCAN": "24617", "SCANS": "24617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9832100000-5137f65ce3d353f7cea3"}, "peaks": [[59.012501, 716.0], [71.012398, 670.0], [85.028297, 290.0], [88.831902, 153.0], [89.023102, 981.0], [91.862801, 279.0], [101.023399, 999.0], [113.0233, 522.0], [115.448303, 191.0], [119.033401, 430.0], [125.0233, 570.0], [154.534607, 174.0], [154.702698, 192.0], [221.067001, 326.0], [228.327805, 203.0], [240.8508, 189.0], [253.825806, 178.0], [278.32431, 201.0], [284.717102, 198.0], [312.622986, 207.0], [370.103607, 244.0], [385.128815, 564.0], [458.231598, 238.0], [494.520813, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 222.0573 Da; putative annotation: N/A; putative formula: C8H16O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002432:YW_20201206_264:scan:2376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346157", "EXTRACTSCAN": "24618", "SCANS": "24618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-3914000000-fb74f8726fc73dfdf570"}, "peaks": [[66.294296, 35.0], [68.995598, 42.0], [71.013603, 36.0], [74.990501, 247.0], [78.582298, 40.0], [79.957298, 47.0], [84.1791, 38.0], [89.0243, 49.0], [89.805, 37.0], [91.021896, 66.0], [92.995598, 76.0], [93.001099, 144.0], [108.9907, 82.0], [112.985497, 52.0], [116.995796, 65.0], [119.034698, 46.0], [126.616096, 35.0], [142.992798, 43.0], [149.009201, 940.0], [165.040497, 999.0], [216.989105, 126.0], [218.460098, 39.0], [230.985703, 84.0], [254.987, 43.0], [282.980286, 144.0], [302.985687, 52.0], [319.229614, 76.0], [322.991913, 45.0], [341.107605, 145.0], [342.978394, 50.0], [366.979614, 79.0], [386.968811, 600.0], [387.239014, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 204.043 Da; putative annotation: N/A; putative formula: C4H8N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_111:scan:1587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346158", "EXTRACTSCAN": "24619", "SCANS": "24619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9510000000-ad926e088dfe406c9e77"}, "peaks": [[57.033798, 678.0], [59.012699, 999.0], [64.6147, 316.0], [65.987801, 301.0], [71.012199, 457.0], [72.992203, 833.0], [73.028702, 364.0], [83.049599, 522.0], [85.028, 384.0], [87.007301, 568.0], [97.027603, 594.0], [99.043503, 340.0], [101.0233, 346.0], [105.758301, 350.0], [113.022903, 350.0], [116.927299, 401.0], [123.080498, 588.0], [135.080994, 372.0], [137.057495, 432.0], [139.0746, 388.0], [189.090393, 464.0], [219.054596, 400.0], [258.928314, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[6-Amino-5-(3,4,5-trimethoxyphenyl)-3-pyridyl]phenol (delta mass: 336.0988 Da; putative annotation: N/A; putative formula: C14H17N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:7_Schmitt_Kopplin_A15M_Neg_MS2_1_28_07_2021:scan:1393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346159", "EXTRACTSCAN": "24620", "SCANS": "24620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0007009000-4ad1a6f84711b018e5d9"}, "peaks": [[325.089508, 250.0], [329.047913, 250.0], [329.153412, 250.0], [331.036987, 250.0], [331.088989, 250.0], [331.122406, 250.0], [333.106598, 250.0], [335.09671, 250.0], [335.115387, 250.0], [335.11731, 250.0], [335.141602, 250.0], [336.057587, 250.0], [336.102386, 250.0], [336.119293, 250.0], [337.06839, 250.0], [338.133392, 250.0], [339.154907, 250.0], [340.117706, 250.0], [341.16861, 250.0], [343.072998, 250.0], [343.082489, 250.0], [345.071808, 250.0], [345.11731, 250.0], [345.160889, 250.0], [345.289795, 250.0], [346.156891, 250.0], [347.220886, 250.0], [349.107788, 250.0], [349.126801, 250.0], [349.151611, 250.0], [351.143097, 250.0], [352.141998, 250.0], [359.134888, 500.0], [643.190125, 500.0], [643.26001, 500.0], [643.291077, 500.0], [687.147278, 500.0], [687.15802, 500.0], [687.174011, 500.0], [687.200684, 999.0], [687.211426, 500.0], [687.216797, 999.0], [687.222229, 500.0], [687.224915, 500.0], [687.235474, 500.0], [687.246216, 749.0], [687.257019, 749.0], [687.270325, 500.0], [687.299683, 500.0], [687.401428, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE30 (delta mass: 108.0498 Da; putative annotation: N/A; putative formula: C7H9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_Mt1B1:scan:1207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346160", "EXTRACTSCAN": "24621", "SCANS": "24621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-3900000000-3debd39043a236f7159c"}, "peaks": [[55.019901, 34.0], [59.014198, 391.0], [68.998497, 64.0], [70.030502, 77.0], [82.030502, 69.0], [82.997704, 49.0], [85.040703, 92.0], [87.0093, 57.0], [98.024803, 45.0], [108.040001, 79.0], [110.0243, 56.0], [112.039803, 97.0], [124.041702, 17.0], [125.036797, 68.0], [141.066895, 73.0], [151.052597, 376.0], [153.0681, 218.0], [155.056595, 171.0], [155.991196, 38.0], [167.0448, 20.0], [169.061096, 999.0], [169.104004, 20.0], [199.047806, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1018.536 Da; putative annotation: N/A; putative formula: C61H79O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1179.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346161", "EXTRACTSCAN": "24622", "SCANS": "24622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2920000000-5c61137e6f09b568c251"}, "peaks": [[83.013, 120.0], [85.028503, 320.0], [89.023499, 547.0], [95.012703, 113.0], [101.023499, 463.0], [102.955803, 781.0], [109.909897, 105.0], [113.023697, 800.0], [116.927498, 110.0], [124.0159, 139.0], [130.636597, 97.0], [131.033493, 104.0], [143.034393, 117.0], [161.044907, 999.0], [191.7453, 120.0], [213.765198, 99.0], [219.846405, 385.0], [219.872101, 284.0], [227.164795, 108.0], [254.517197, 108.0], [929.519897, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 730.4069 Da; putative annotation: N/A; putative formula: C49H54N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "909.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346162", "EXTRACTSCAN": "24623", "SCANS": "24623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9803000132-0d95b637ba80a35b1528"}, "peaks": [[71.012703, 446.0], [85.028198, 146.0], [89.023399, 999.0], [101.023201, 660.0], [113.023201, 365.0], [119.0336, 247.0], [161.044601, 243.0], [303.133087, 317.0], [303.173187, 340.0], [720.321777, 177.0], [821.822205, 168.0], [873.485718, 520.0], [909.464417, 369.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 294.0917 Da; putative annotation: N/A; putative formula: C17H15N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346163", "EXTRACTSCAN": "24624", "SCANS": "24624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-9820000000-bf77f3bf9766edd9aeaf"}, "peaks": [[50.9062, 26.0], [54.355499, 36.0], [59.008301, 26.0], [59.014099, 621.0], [67.0532, 28.0], [69.034798, 33.0], [70.702301, 23.0], [71.014198, 529.0], [71.255402, 28.0], [73.030098, 74.0], [75.0093, 36.0], [78.046898, 25.0], [81.035004, 41.0], [85.0298, 51.0], [89.024803, 967.0], [97.030098, 122.0], [99.009399, 144.0], [101.024902, 217.0], [103.519402, 29.0], [112.986198, 50.0], [113.025299, 127.0], [115.041, 56.0], [119.035599, 56.0], [125.025002, 352.0], [131.035995, 92.0], [137.0616, 65.0], [143.035202, 49.0], [149.0466, 104.0], [161.025299, 194.0], [161.0439, 24.0], [162.028793, 106.0], [165.827805, 24.0], [172.955307, 35.0], [191.057495, 74.0], [195.103897, 999.0], [195.1259, 56.0], [200.846893, 28.0], [233.0681, 369.0], [250.940704, 30.0], [281.140594, 47.0], [293.089111, 267.0], [443.127686, 92.0], [443.198792, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 644.322 Da; putative annotation: N/A; putative formula: C37H48N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-B-CC:scan:7865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346164", "EXTRACTSCAN": "24625", "SCANS": "24625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gr-8921001000-17106167091b745d98f2"}, "peaks": [[62.123001, 102.0], [71.012001, 228.0], [72.991402, 331.0], [73.750603, 107.0], [78.089699, 132.0], [80.9636, 620.0], [85.027901, 394.0], [92.105103, 167.0], [92.110603, 210.0], [102.658203, 117.0], [105.0186, 201.0], [113.023003, 999.0], [124.122498, 136.0], [142.879501, 122.0], [164.985397, 211.0], [175.0242, 365.0], [191.338898, 139.0], [193.034805, 144.0], [206.994598, 149.0], [225.007401, 340.0], [236.611298, 150.0], [261.463409, 144.0], [310.822815, 170.0], [329.368713, 147.0], [614.337585, 153.0], [656.12323, 141.0], [837.476379, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 819.571 Da; putative annotation: N/A; putative formula: C44H77N5O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "998.627000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:925_SPC-WM_n:scan:6473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346165", "EXTRACTSCAN": "24626", "SCANS": "24626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2900000000-e8114624b4b28edb74b1"}, "peaks": [[85.0289, 164.0], [89.023598, 806.0], [97.028702, 116.0], [101.023598, 642.0], [112.984703, 999.0], [113.023399, 453.0], [119.033897, 229.0], [136.755905, 120.0], [143.033203, 244.0], [161.044296, 234.0], [163.949402, 118.0], [166.866302, 141.0], [178.114807, 149.0], [253.903503, 133.0], [269.133087, 136.0], [305.032013, 247.0], [445.0383, 161.0], [674.643982, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 32.0267 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B11:scan:1086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346166", "EXTRACTSCAN": "24627", "SCANS": "24627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0900000000-36b4fe898504f1738c32"}, "peaks": [[79.957298, 14.0], [132.045807, 47.0], [144.0457, 372.0], [147.033005, 25.0], [160.040604, 472.0], [162.056396, 494.0], [178.051102, 23.0], [188.035797, 999.0], [220.061996, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CELLOBIOSE (delta mass: 328.0714 Da; putative annotation: N/A; putative formula: C14H17O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_162_EF2-RtExud-NO3-Nfree-w5-12h_2__465:scan:4671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346167", "EXTRACTSCAN": "24628", "SCANS": "24628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-4985002000-f305eed6dfa828ffe7f1"}, "peaks": [[57.033298, 136.0], [59.0126, 167.0], [63.236198, 12.0], [71.012703, 108.0], [73.028198, 28.0], [88.666199, 13.0], [89.023102, 113.0], [99.044197, 161.0], [101.023598, 165.0], [107.2295, 13.0], [113.023399, 90.0], [119.033699, 27.0], [123.044197, 65.0], [125.023003, 75.0], [131.032898, 20.0], [139.036301, 93.0], [140.4086, 14.0], [141.014999, 20.0], [143.033707, 19.0], [149.045303, 16.0], [153.051804, 150.0], [161.0439, 486.0], [163.191605, 13.0], [179.054596, 70.0], [181.046799, 98.0], [183.025208, 26.0], [225.035904, 999.0], [233.064697, 17.0], [255.047302, 57.0], [263.074707, 187.0], [285.055603, 57.0], [302.470795, 16.0], [323.095306, 840.0], [323.133392, 31.0], [345.077393, 26.0], [347.07959, 16.0], [361.404205, 15.0], [414.271515, 15.0], [669.179871, 331.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 311.1459 Da; putative annotation: N/A; putative formula: C18H21N3S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_117NEG:scan:4900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346168", "EXTRACTSCAN": "24629", "SCANS": "24629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6791400000-ade6232536c8c42c882a"}, "peaks": [[50.158901, 51.0], [58.817501, 53.0], [69.106003, 61.0], [71.014198, 150.0], [75.009102, 120.0], [76.161598, 55.0], [85.029999, 520.0], [86.033401, 92.0], [91.513496, 58.0], [95.014503, 278.0], [99.009499, 166.0], [113.021103, 77.0], [113.025299, 999.0], [114.028801, 274.0], [175.025894, 231.0], [182.059494, 85.0], [202.097504, 78.0], [213.826508, 66.0], [218.097, 152.0], [219.099594, 143.0], [219.783707, 79.0], [233.120407, 125.0], [234.123398, 321.0], [235.099197, 136.0], [236.102905, 146.0], [250.123001, 156.0], [251.126907, 322.0], [251.924103, 59.0], [256.483612, 69.0], [265.146698, 68.0], [266.149902, 167.0], [309.136292, 85.0], [310.1409, 282.0], [442.07019, 74.0], [486.1745, 948.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 626.3472 Da; putative annotation: N/A; putative formula: C38H58O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "819.383000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep2:scan:2176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346169", "EXTRACTSCAN": "24630", "SCANS": "24630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6512000090-31a63a1da2a47bd65a73"}, "peaks": [[59.013699, 87.0], [64.893898, 66.0], [68.418198, 44.0], [68.774803, 47.0], [71.013901, 129.0], [72.992996, 97.0], [73.0298, 59.0], [75.008598, 152.0], [80.965401, 110.0], [85.029404, 94.0], [90.353699, 42.0], [99.008698, 109.0], [103.003601, 67.0], [113.024399, 324.0], [141.813507, 45.0], [164.986404, 60.0], [170.1129, 45.0], [182.064194, 47.0], [193.035706, 264.0], [220.396606, 45.0], [223.473495, 46.0], [225.007706, 109.0], [284.339813, 43.0], [351.056488, 371.0], [416.799896, 60.0], [601.844421, 52.0], [819.378418, 999.0], [819.530029, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 54.0264 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_021:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346170", "EXTRACTSCAN": "24631", "SCANS": "24631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9840000000-bdaf5fa9e8acb4dc6a7c"}, "peaks": [[51.058102, 244.0], [51.923698, 267.0], [57.033699, 590.0], [59.012798, 999.0], [71.021103, 287.0], [71.280701, 244.0], [72.991798, 736.0], [80.963501, 337.0], [85.028297, 525.0], [87.0075, 781.0], [96.958504, 398.0], [97.029404, 330.0], [99.007103, 390.0], [99.041496, 314.0], [107.0467, 318.0], [109.0644, 372.0], [113.023102, 364.0], [116.925797, 432.0], [121.064003, 350.0], [123.043404, 438.0], [124.039001, 618.0], [138.054306, 371.0], [149.059799, 341.0], [159.081497, 421.0], [159.113495, 385.0], [163.075394, 281.0], [185.095901, 656.0], [185.131805, 408.0], [187.075394, 330.0], [201.127808, 365.0], [203.105392, 425.0], [203.144501, 439.0], [211.110504, 316.0], [229.124893, 664.0], [246.107101, 312.0], [247.138702, 380.0], [291.121887, 300.0], [394.690308, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 45.9009 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_C_Sept_m4:scan:295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346171", "EXTRACTSCAN": "24632", "SCANS": "24632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7900000000-a930bfaf735bae95d191"}, "peaks": [[57.029499, 19.0], [59.008801, 109.0], [71.008301, 106.0], [72.9879, 24.0], [78.954803, 999.0], [79.953102, 55.0], [80.961403, 58.0], [82.026001, 49.0], [83.010101, 25.0], [83.046501, 51.0], [85.026299, 110.0], [87.005997, 205.0], [89.021599, 197.0], [92.993896, 20.0], [96.0439, 20.0], [96.959396, 38.0], [96.968697, 266.0], [99.007896, 104.0], [101.0233, 20.0], [111.044403, 23.0], [112.987099, 66.0], [113.023697, 24.0], [114.055099, 77.0], [116.070702, 48.0], [117.018402, 26.0], [124.006104, 21.0], [125.023499, 20.0], [129.018402, 48.0], [130.982895, 28.0], [136.931503, 362.0], [139.0392, 22.0], [142.991699, 54.0], [150.018799, 20.0], [152.916794, 169.0], [153.016998, 16.0], [158.081299, 81.0], [158.977997, 24.0], [161.044907, 139.0], [164.926498, 408.0], [168.028397, 34.0], [168.042206, 107.0], [179.055496, 668.0], [180.059006, 72.0], [180.910095, 97.0], [180.921707, 192.0], [183.028793, 24.0], [208.108002, 19.0], [208.916504, 21.0], [225.060898, 44.0], [225.088394, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 262.1577 Da; putative annotation: N/A; putative formula: C17H18N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:74:scan:3716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346172", "EXTRACTSCAN": "24633", "SCANS": "24633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02g9-5900000000-30f6bc091204ee9d6954"}, "peaks": [[71.014099, 696.0], [89.0252, 999.0], [89.338997, 145.0], [101.025497, 330.0], [103.697998, 168.0], [111.820602, 156.0], [112.987099, 334.0], [113.026199, 335.0], [119.0355, 588.0], [142.4245, 180.0], [143.034897, 243.0], [154.660202, 163.0], [165.304794, 164.0], [175.638596, 172.0], [179.054794, 373.0], [267.881012, 155.0], [316.984192, 174.0], [355.076111, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 80.0775 Da; putative annotation: N/A; putative formula: C5H8N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:5109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346173", "EXTRACTSCAN": "24634", "SCANS": "24634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ks-9363000000-5da825d2962d8b4d2b10"}, "peaks": [[57.033298, 138.0], [59.0126, 523.0], [69.552399, 82.0], [71.012398, 405.0], [72.9916, 262.0], [73.028, 110.0], [75.007401, 280.0], [80.521698, 91.0], [83.012199, 161.0], [85.028099, 780.0], [87.007401, 183.0], [89.023201, 175.0], [91.806999, 137.0], [95.012398, 178.0], [97.594101, 93.0], [99.007301, 216.0], [109.027603, 144.0], [113.023003, 645.0], [113.409698, 108.0], [135.044693, 119.0], [137.060196, 155.0], [155.891602, 100.0], [173.739304, 98.0], [175.024307, 124.0], [195.904404, 111.0], [203.070297, 299.0], [203.105698, 98.0], [209.706406, 102.0], [225.631897, 102.0], [243.253693, 99.0], [247.061493, 290.0], [247.096893, 999.0], [287.164612, 617.0], [317.175812, 959.0], [329.174896, 146.0], [343.117889, 329.0], [423.078705, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE30 (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346174", "EXTRACTSCAN": "24635", "SCANS": "24635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4r-9822000000-c063f670243459d8b2ef"}, "peaks": [[57.0336, 244.0], [59.012798, 504.0], [71.012703, 339.0], [72.991898, 494.0], [73.028397, 445.0], [75.007599, 144.0], [78.917702, 107.0], [78.984596, 144.0], [80.915604, 133.0], [83.049202, 204.0], [85.028503, 352.0], [87.007797, 448.0], [87.044098, 278.0], [89.0233, 116.0], [95.049103, 218.0], [97.028397, 194.0], [97.064903, 136.0], [99.007401, 151.0], [99.0439, 305.0], [101.023598, 139.0], [109.065201, 232.0], [111.044197, 294.0], [113.023399, 168.0], [115.039001, 453.0], [121.065002, 195.0], [123.0438, 228.0], [123.080399, 220.0], [125.023399, 149.0], [125.059799, 208.0], [127.0392, 235.0], [129.055603, 143.0], [137.059799, 121.0], [139.038895, 202.0], [139.075897, 177.0], [141.054504, 143.0], [147.029602, 112.0], [151.075806, 153.0], [153.054596, 154.0], [155.070496, 161.0], [165.054504, 196.0], [165.091202, 166.0], [179.107697, 117.0], [199.038696, 235.0], [209.081604, 141.0], [219.254105, 857.0], [225.074493, 131.0], [241.107895, 133.0], [285.097595, 239.0], [303.106995, 999.0], [303.143005, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 188.0496 Da; putative annotation: N/A; putative formula: C10H9N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098423_n:scan:114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346175", "EXTRACTSCAN": "24636", "SCANS": "24636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-4931000000-9e3ae2030adad4712818"}, "peaks": [[59.012501, 152.0], [71.012398, 467.0], [72.991501, 93.0], [73.028, 171.0], [75.007202, 94.0], [78.957497, 84.0], [83.012299, 63.0], [85.008797, 68.0], [85.028099, 160.0], [87.007202, 121.0], [89.023003, 187.0], [92.926399, 74.0], [94.923599, 64.0], [95.012199, 40.0], [96.958702, 297.0], [96.968102, 55.0], [97.027901, 112.0], [99.007202, 86.0], [101.023102, 521.0], [111.007103, 76.0], [113.023201, 566.0], [115.019402, 355.0], [115.0382, 40.0], [125.023102, 250.0], [126.903603, 58.0], [127.019501, 211.0], [131.033798, 102.0], [133.013107, 52.0], [143.033493, 136.0], [145.030396, 69.0], [149.044601, 159.0], [154.926407, 42.0], [157.030197, 264.0], [161.044403, 80.0], [167.020096, 73.0], [169.030502, 253.0], [180.911606, 39.0], [187.041199, 999.0], [199.041702, 107.0], [205.051804, 345.0], [214.924393, 38.0], [229.033096, 56.0], [229.053101, 107.0], [238.879501, 53.0], [247.0634, 153.0], [254.855606, 55.0], [259.063599, 660.0], [289.074402, 144.0], [313.114014, 75.0], [349.095612, 890.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of adenosine CollisionEnergy:102040 (delta mass: 68.0627 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_MINUS_NEG:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346176", "EXTRACTSCAN": "24637", "SCANS": "24637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0792000000-be569e1485652867c152"}, "peaks": [[55.489399, 22.0], [77.873802, 26.0], [82.238602, 23.0], [133.039703, 30.0], [134.047195, 999.0], [134.060196, 40.0], [202.109695, 681.0], [266.089203, 548.0], [305.820404, 130.0], [334.15271, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[6-Amino-5-(3,4,5-trimethoxyphenyl)-3-pyridyl]phenol (delta mass: 42.0206 Da; putative annotation: N/A; putative formula: CH2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_97:scan:2076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346177", "EXTRACTSCAN": "24638", "SCANS": "24638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019000000-a72fe3e91ab87e26f491"}, "peaks": [[175.208893, 15.0], [179.158493, 11.0], [181.219299, 16.0], [203.237503, 10.0], [217.242599, 20.0], [221.059296, 21.0], [227.087799, 13.0], [229.192505, 13.0], [230.9328, 11.0], [233.065704, 18.0], [235.096207, 10.0], [243.169693, 17.0], [245.161697, 35.0], [247.084198, 19.0], [248.860901, 11.0], [261.194, 22.0], [263.141205, 51.0], [271.247192, 15.0], [273.318207, 16.0], [275.128204, 48.0], [277.173615, 14.0], [286.944, 13.0], [289.18869, 72.0], [291.198303, 15.0], [293.121796, 15.0], [305.264313, 18.0], [307.240509, 157.0], [309.270203, 15.0], [315.206696, 12.0], [319.118408, 64.0], [321.224792, 25.0], [322.825012, 14.0], [333.120392, 232.0], [335.110107, 26.0], [341.607788, 10.0], [349.111298, 91.0], [351.130707, 999.0], [359.209991, 53.0], [363.095306, 137.0], [367.042786, 10.0], [372.526489, 11.0], [377.076111, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 345.1103 Da; putative annotation: N/A; putative formula: C14H16N7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_3_1:scan:1984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346178", "EXTRACTSCAN": "24639", "SCANS": "24639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-1234090000-4b2a7890fce46e27a63e"}, "peaks": [[59.0149, 21.0], [67.366798, 44.0], [71.014, 57.0], [73.030197, 34.0], [82.787697, 24.0], [89.023201, 133.0], [89.029198, 25.0], [119.033699, 37.0], [131.037003, 92.0], [143.039597, 48.0], [161.044296, 188.0], [173.974106, 71.0], [179.055405, 512.0], [221.066605, 999.0], [281.091309, 45.0], [302.349609, 47.0], [305.083405, 117.0], [341.107697, 422.0], [383.119598, 710.0], [384.119202, 53.0], [485.157288, 59.0], [503.153687, 121.0], [515.156677, 290.0], [541.343323, 63.0], [545.171082, 941.0], [545.18927, 31.0], [546.175903, 63.0], [563.180725, 64.0], [566.158203, 64.0], [566.179993, 96.0], [575.17981, 97.0], [583.125, 97.0], [596.124512, 66.0], [596.191772, 558.0], [596.692688, 394.0], [626.148804, 101.0], [665.20459, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 410.1949 Da; putative annotation: N/A; putative formula: C22H34O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097026_n:scan:1365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346179", "EXTRACTSCAN": "24640", "SCANS": "24640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8910010000-a5a165de423bbe1aca5e"}, "peaks": [[51.666, 54.0], [57.0331, 136.0], [57.974201, 73.0], [59.012402, 999.0], [63.129501, 65.0], [71.0121, 98.0], [72.991997, 81.0], [73.027901, 124.0], [75.007103, 254.0], [78.957603, 74.0], [85.028, 171.0], [87.043602, 211.0], [99.043503, 138.0], [101.023598, 128.0], [107.420403, 65.0], [113.023201, 173.0], [113.059303, 82.0], [132.491501, 76.0], [138.739105, 67.0], [139.038803, 218.0], [139.075195, 120.0], [151.074707, 113.0], [152.083496, 128.0], [153.090897, 683.0], [157.085999, 328.0], [161.044495, 67.0], [164.561203, 74.0], [173.081299, 118.0], [183.121796, 83.0], [205.123093, 225.0], [223.133804, 177.0], [367.176086, 279.0], [427.196411, 227.0], [508.406708, 77.0], [557.36908, 288.0], [603.333984, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 162.0535 Da; putative annotation: SORBOSE; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_8_HILICneg:scan:14294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346180", "EXTRACTSCAN": "24641", "SCANS": "24641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07or-9511000000-aa16a9170dec67f19536"}, "peaks": [[43.964401, 406.0], [59.014099, 999.0], [71.014297, 589.0], [73.029999, 593.0], [101.024498, 555.0], [161.0466, 611.0], [166.594101, 391.0], [267.828613, 431.0], [331.961487, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 138.0313 Da; putative annotation: Ascladiol Z; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51RZM_BESC-470-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run473:scan:1407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346181", "EXTRACTSCAN": "24642", "SCANS": "24642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-2900000000-a7457d51629646d19db5"}, "peaks": [[61.987598, 125.0], [71.013397, 331.0], [83.049896, 242.0], [85.029198, 92.0], [93.0345, 221.0], [95.050201, 286.0], [101.024498, 759.0], [107.050301, 100.0], [109.029297, 518.0], [111.045097, 999.0], [113.0243, 525.0], [129.056595, 87.0], [135.045197, 474.0], [153.056, 274.0], [155.035095, 548.0], [161.044998, 243.0], [165.055603, 323.0], [179.034897, 352.0], [195.065704, 179.0], [197.045197, 319.0], [227.056, 221.0], [317.087494, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 27.9952 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:1345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346182", "EXTRACTSCAN": "24643", "SCANS": "24643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-3639000000-56076d2d9d0263e1f733"}, "peaks": [[64.174797, 92.0], [64.713303, 89.0], [71.013603, 239.0], [79.957497, 201.0], [88.0401, 117.0], [89.0243, 148.0], [89.358299, 93.0], [101.024399, 366.0], [113.0243, 395.0], [125.023903, 119.0], [143.035797, 131.0], [159.031097, 107.0], [161.045593, 855.0], [176.047104, 114.0], [233.066803, 345.0], [240.146103, 110.0], [242.115601, 582.0], [253.1297, 131.0], [309.029694, 381.0], [323.097595, 999.0], [369.049988, 764.0], [369.178406, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 62.0 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_8RF4423_NEG:scan:687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346183", "EXTRACTSCAN": "24644", "SCANS": "24644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0980000000-0ce29e20a72d7d6a0f4a"}, "peaks": [[52.904301, 13.0], [67.870399, 11.0], [69.083702, 16.0], [96.007797, 70.0], [109.015701, 395.0], [114.018303, 42.0], [118.065002, 25.0], [130.086105, 80.0], [138.090897, 20.0], [140.106796, 29.0], [142.086105, 32.0], [156.101501, 22.0], [166.086502, 369.0], [168.065506, 39.0], [182.953796, 15.0], [184.096497, 24.0], [210.076599, 999.0], [228.0867, 42.0], [228.132904, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 130.0786 Da; putative annotation: N/A; putative formula: C10H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346184", "EXTRACTSCAN": "24645", "SCANS": "24645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9710100000-7d54128bdf9ae0f7047b"}, "peaks": [[57.033501, 217.0], [59.012901, 708.0], [69.033699, 266.0], [71.013, 695.0], [72.991997, 879.0], [73.028503, 999.0], [75.007797, 659.0], [83.013, 334.0], [83.049202, 370.0], [85.028603, 811.0], [87.007797, 787.0], [87.044296, 394.0], [95.049202, 248.0], [97.028503, 597.0], [97.064499, 239.0], [97.284203, 252.0], [99.008102, 355.0], [99.044296, 398.0], [101.023598, 341.0], [107.048798, 237.0], [109.028297, 291.0], [111.044197, 442.0], [113.024002, 515.0], [113.059799, 299.0], [115.039101, 410.0], [123.044296, 362.0], [125.023697, 293.0], [125.059601, 309.0], [127.039497, 407.0], [137.060104, 482.0], [139.039398, 227.0], [139.075699, 275.0], [147.080505, 211.0], [151.076004, 349.0], [153.054703, 216.0], [160.840805, 374.0], [165.055603, 328.0], [165.090897, 309.0], [167.071198, 256.0], [189.055496, 255.0], [191.070694, 264.0], [219.101593, 260.0], [219.231201, 650.0], [219.258606, 798.0], [221.081696, 258.0], [303.150604, 313.0], [344.042114, 216.0], [427.197998, 325.0], [437.188812, 313.0], [473.166107, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 276.1365 Da; putative annotation: N/A; putative formula: C9H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346185", "EXTRACTSCAN": "24646", "SCANS": "24646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9751100000-83d1992432bb4f153288"}, "peaks": [[57.033501, 326.0], [59.012798, 701.0], [71.012901, 285.0], [72.992302, 653.0], [73.028503, 999.0], [75.007797, 326.0], [83.0494, 243.0], [85.028503, 595.0], [87.007896, 717.0], [87.044502, 254.0], [97.028603, 481.0], [99.008003, 407.0], [99.044098, 366.0], [101.023598, 365.0], [109.028397, 288.0], [109.065201, 247.0], [111.044403, 318.0], [113.023399, 278.0], [121.065201, 290.0], [123.044701, 556.0], [125.024002, 287.0], [135.080704, 243.0], [137.060303, 421.0], [139.039795, 254.0], [141.054901, 237.0], [149.059402, 315.0], [163.075897, 304.0], [165.055496, 324.0], [175.076401, 318.0], [179.070999, 237.0], [189.093399, 251.0], [201.092499, 253.0], [203.071198, 285.0], [205.086594, 312.0], [225.915695, 234.0], [225.937698, 291.0], [227.1082, 274.0], [229.086807, 248.0], [257.119812, 267.0], [259.135101, 324.0], [275.130096, 240.0], [287.129791, 267.0], [289.109589, 260.0], [289.143707, 353.0], [301.109985, 245.0], [301.144989, 265.0], [317.138885, 289.0], [375.148102, 271.0], [407.172699, 669.0], [453.179993, 639.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 402.335 Da; putative annotation: N/A; putative formula: C23H46O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:9M.N9:scan:10928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346186", "EXTRACTSCAN": "24647", "SCANS": "24647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-5910020000-c57b7f66880cb9667acc"}, "peaks": [[59.013401, 396.0], [59.016602, 198.0], [71.012001, 227.0], [71.013802, 270.0], [73.028702, 191.0], [101.0233, 986.0], [113.023399, 297.0], [161.044601, 999.0], [267.268311, 184.0], [267.271606, 200.0], [503.361298, 359.0], [503.365906, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 145.0593 Da; putative annotation: N/A; putative formula: C3H7N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_67LM_BESC-847-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run155:scan:3044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346187", "EXTRACTSCAN": "24648", "SCANS": "24648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0397000000-fb35ecbb2a32b46499db"}, "peaks": [[124.016602, 42.0], [139.0401, 21.0], [152.011505, 346.0], [165.019302, 33.0], [173.060806, 39.0], [202.078796, 64.0], [202.095901, 17.0], [210.068604, 39.0], [229.087097, 13.0], [238.063599, 115.0], [253.087006, 103.0], [256.074097, 30.0], [271.097595, 818.0], [271.113495, 12.0], [297.076996, 45.0], [315.087402, 999.0], [315.107391, 21.0], [315.121185, 11.0], [315.254089, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 901.8067 Da; putative annotation: N/A; putative formula: C53H103N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1062.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230823_NEG_B1:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346188", "EXTRACTSCAN": "24649", "SCANS": "24649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-8910000000-170a36851da9fa7ca437"}, "peaks": [[59.014099, 440.0], [67.770897, 294.0], [71.014, 518.0], [72.439301, 269.0], [72.993401, 547.0], [73.029999, 485.0], [78.959297, 363.0], [83.014297, 601.0], [85.029602, 708.0], [87.009399, 897.0], [97.030296, 481.0], [100.040901, 600.0], [101.024597, 414.0], [113.0252, 999.0], [115.004402, 303.0], [115.040802, 363.0], [120.243599, 313.0], [125.024597, 510.0], [126.055801, 484.0], [127.040298, 318.0], [129.020401, 324.0], [142.051895, 511.0], [143.036194, 346.0], [145.051697, 335.0], [170.045303, 308.0], [243.057602, 364.0], [287.086487, 446.0], [677.049622, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (delta mass: 45.0075 Da; putative annotation: N/A; putative formula: CH3NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.965000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crt-10272018-2:scan:154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346189", "EXTRACTSCAN": "24650", "SCANS": "24650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bj-2920000000-ef56a822105277319143"}, "peaks": [[70.999199, 500.0], [72.859703, 500.0], [86.996201, 500.0], [89.277, 500.0], [89.985397, 500.0], [110.980499, 500.0], [112.733299, 500.0], [114.995796, 999.0], [117.445999, 500.0], [125.521797, 500.0], [130.985901, 500.0], [131.971695, 500.0], [149.138397, 500.0], [151.641693, 500.0], [154.967896, 999.0], [155.974701, 999.0], [157.039703, 500.0], [158.996994, 500.0], [167.827805, 500.0], [198.959106, 500.0], [199.953903, 999.0], [200.973297, 999.0], [205.040207, 500.0], [227.863693, 500.0], [244.951706, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 79.0895 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346190", "EXTRACTSCAN": "24651", "SCANS": "24651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9510000000-29f786740d2c2b9590ce"}, "peaks": [[57.033901, 148.0], [71.012901, 213.0], [71.013397, 301.0], [71.014, 262.0], [71.014603, 158.0], [72.9925, 169.0], [72.993103, 172.0], [75.006897, 259.0], [75.0075, 584.0], [75.008102, 937.0], [75.008698, 999.0], [75.009399, 665.0], [75.010002, 333.0], [79.957397, 167.0], [85.027603, 150.0], [85.028397, 299.0], [85.029099, 451.0], [85.0299, 431.0], [85.030602, 272.0], [87.008003, 196.0], [87.008797, 213.0], [87.009598, 143.0], [99.007896, 140.0], [99.008904, 172.0], [108.044899, 210.0], [108.045998, 209.0], [108.047096, 134.0], [113.023804, 170.0], [113.024902, 180.0], [147.030106, 178.0], [147.031799, 270.0], [147.033493, 254.0], [147.035202, 160.0], [162.021194, 148.0], [162.023193, 284.0], [162.025101, 418.0], [162.0271, 381.0], [162.029007, 234.0], [162.052307, 252.0], [162.054306, 432.0], [162.056198, 551.0], [162.058197, 420.0], [162.060104, 242.0], [201.109497, 158.0], [201.112198, 239.0], [201.114899, 222.0], [201.117706, 138.0], [244.0112, 137.0], [244.130203, 160.0], [244.133896, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 109.7854 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:8635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346191", "EXTRACTSCAN": "24652", "SCANS": "24652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0459-0697633400-7f9c5bd12ff7fda8e1fe"}, "peaks": [[142.049896, 200.0], [161.044693, 246.0], [171.039993, 236.0], [174.946198, 272.0], [176.935196, 182.0], [179.055893, 619.0], [198.917404, 258.0], [211.034195, 214.0], [216.927902, 250.0], [221.066406, 402.0], [229.046204, 184.0], [234.913498, 374.0], [236.903305, 164.0], [247.082199, 170.0], [258.884491, 233.0], [266.985107, 189.0], [276.869904, 265.0], [290.088989, 285.0], [294.880188, 196.0], [318.849915, 270.0], [326.982208, 184.0], [340.97821, 182.0], [341.106995, 244.0], [350.987, 160.0], [364.984192, 169.0], [376.979309, 218.0], [383.118805, 892.0], [388.980713, 177.0], [400.978088, 189.0], [412.97641, 187.0], [414.984985, 226.0], [424.977997, 184.0], [426.983185, 202.0], [438.9776, 197.0], [450.977203, 236.0], [469.166595, 245.0], [472.995514, 171.0], [476.986206, 167.0], [488.986694, 174.0], [500.987396, 183.0], [506.986115, 200.0], [512.782776, 169.0], [526.985413, 167.0], [532.756226, 166.0], [545.173889, 197.0], [552.767578, 209.0], [665.216614, 772.0], [666.219788, 235.0], [763.191772, 999.0], [764.19519, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 446.2192 Da; putative annotation: N/A; putative formula: C21H31N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346192", "EXTRACTSCAN": "24653", "SCANS": "24653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-9800000000-f757ceaf520bf685683b"}, "peaks": [[59.012501, 500.0], [65.841599, 186.0], [69.530296, 197.0], [72.991699, 243.0], [85.028198, 999.0], [89.023003, 305.0], [89.589203, 203.0], [91.794098, 423.0], [93.2967, 231.0], [95.944901, 209.0], [99.007103, 259.0], [103.002296, 266.0], [109.580704, 222.0], [110.786598, 229.0], [113.023201, 876.0], [128.743607, 205.0], [130.6772, 183.0], [174.370895, 256.0], [177.504196, 196.0], [184.719193, 208.0], [185.187302, 228.0], [191.757599, 229.0], [193.035004, 493.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 334.1787 Da; putative annotation: N/A; putative formula: C12H26N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:6018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346193", "EXTRACTSCAN": "24654", "SCANS": "24654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-9511010000-194c3dcf39666499b4c7"}, "peaks": [[55.175701, 171.0], [57.814301, 181.0], [59.012402, 445.0], [59.832802, 177.0], [71.012398, 589.0], [72.9916, 195.0], [75.007301, 411.0], [85.028, 999.0], [99.007401, 321.0], [113.023201, 964.0], [151.039001, 384.0], [167.033997, 289.0], [173.514404, 248.0], [182.058502, 279.0], [260.141998, 354.0], [270.401306, 237.0], [351.177612, 270.0], [354.609802, 274.0], [379.355499, 219.0], [470.544708, 231.0], [527.21228, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 157.0377 Da; putative annotation: N/A; putative formula: C6H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346194", "EXTRACTSCAN": "24655", "SCANS": "24655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9510000000-1002813332ee592c6f2f"}, "peaks": [[51.2257, 131.0], [51.363201, 127.0], [57.0331, 198.0], [57.6996, 144.0], [59.012501, 622.0], [65.685402, 140.0], [71.012703, 348.0], [71.364601, 138.0], [75.007401, 934.0], [82.9468, 154.0], [85.028198, 992.0], [86.031502, 440.0], [87.007301, 245.0], [90.425499, 155.0], [90.782402, 145.0], [106.762901, 174.0], [113.023003, 317.0], [114.026497, 399.0], [146.474792, 181.0], [155.025894, 822.0], [156.029099, 999.0], [203.110107, 330.0], [245.012695, 186.0], [251.034897, 168.0], [332.180206, 491.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 366.1929 Da; putative annotation: N/A; putative formula: C16H35N2OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_3_NEG_C18:scan:7247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346195", "EXTRACTSCAN": "24656", "SCANS": "24656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-7906200000-1f74376a228a6e487755"}, "peaks": [[59.0135, 179.0], [71.013702, 234.0], [72.992996, 193.0], [75.008301, 525.0], [85.029602, 187.0], [95.966003, 158.0], [101.023903, 149.0], [105.796997, 156.0], [113.024399, 327.0], [114.028, 167.0], [155.266495, 137.0], [158.557205, 136.0], [175.024399, 153.0], [178.2854, 352.0], [181.722504, 175.0], [245.439407, 152.0], [383.192993, 308.0], [384.197205, 999.0], [426.201691, 141.0], [489.349304, 149.0], [498.226013, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbic acid (delta mass: 58.017 Da; putative annotation: N/A; putative formula: CH2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:8891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346196", "EXTRACTSCAN": "24657", "SCANS": "24657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0239000000-98af9fc4580fd7751b83"}, "peaks": [[107.049698, 106.0], [111.041801, 27.0], [146.020996, 52.0], [163.074295, 44.0], [169.068497, 184.0], [175.1129, 34.0], [177.134903, 57.0], [185.115097, 35.0], [189.127106, 47.0], [189.137604, 12.0], [195.131699, 24.0], [201.101105, 49.0], [207.139206, 12.0], [217.124802, 38.0], [218.127396, 51.0], [221.159302, 13.0], [231.173904, 156.0], [247.179993, 121.0], [249.183304, 108.0], [259.173889, 83.0], [277.179596, 284.0], [321.169891, 999.0], [329.232605, 16.0], [351.177795, 695.0], [351.227997, 48.0], [353.145599, 48.0], [361.225311, 98.0], [397.14679, 17.0], [397.184814, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 68.0645 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:3628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346197", "EXTRACTSCAN": "24658", "SCANS": "24658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-9651000000-dd7ac3230752a32dc5e0"}, "peaks": [[59.013302, 115.0], [60.983601, 99.0], [61.988602, 231.0], [69.004799, 99.0], [72.043701, 99.0], [78.955902, 736.0], [79.788597, 99.0], [96.968803, 999.0], [103.028, 99.0], [113.022202, 115.0], [116.929497, 99.0], [125.020401, 99.0], [131.035599, 99.0], [138.979004, 346.0], [146.043198, 99.0], [153.002594, 99.0], [160.360596, 99.0], [163.114807, 99.0], [165.031998, 346.0], [183.143997, 99.0], [185.012604, 99.0], [192.981903, 99.0], [207.035599, 461.0], [225.685593, 99.0], [227.606705, 99.0], [241.011795, 346.0], [242.972794, 115.0], [259.017212, 231.0], [281.251587, 99.0], [299.2547, 99.0], [309.07309, 115.0], [326.079407, 99.0], [326.978394, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1075.7162 Da; putative annotation: N/A; putative formula: C73H93N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1254.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:625_SFG-WM_n:scan:4688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346198", "EXTRACTSCAN": "24659", "SCANS": "24659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2932000000-02ae8076332e10b8cf95"}, "peaks": [[82.178902, 146.0], [89.0233, 314.0], [95.012901, 179.0], [100.0392, 272.0], [101.023102, 493.0], [113.023499, 999.0], [119.0336, 291.0], [143.033905, 258.0], [146.221298, 161.0], [161.044495, 271.0], [215.820404, 176.0], [215.841797, 318.0], [215.865097, 193.0], [261.36731, 155.0], [289.859985, 160.0], [302.181488, 162.0], [305.020996, 242.0], [305.06839, 138.0], [315.69281, 157.0], [534.926208, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 162.0465 Da; putative annotation: N/A; putative formula: C5H10N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_17:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346199", "EXTRACTSCAN": "24660", "SCANS": "24660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gk-0365190000-0211a22167b395e55e27"}, "peaks": [[161.041504, 537.0], [161.043594, 413.0], [179.054306, 770.0], [179.056396, 484.0], [221.058197, 244.0], [221.058197, 409.0], [221.063004, 567.0], [221.063004, 894.0], [221.065308, 451.0], [221.065308, 815.0], [282.541107, 278.0], [323.091309, 631.0], [383.108612, 650.0], [383.117889, 886.0], [383.121002, 214.0], [383.494293, 229.0], [384.674408, 308.0], [425.132812, 650.0], [545.161194, 259.0], [545.161194, 582.0], [545.164917, 330.0], [545.164917, 563.0], [545.168579, 541.0], [545.168579, 759.0], [545.176025, 999.0], [545.621216, 458.0], [546.16687, 428.0], [587.180603, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 370.1113 Da; putative annotation: N/A; putative formula: C19H14N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:1667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346200", "EXTRACTSCAN": "24661", "SCANS": "24661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0739141250-af173c5e2b938b78793f"}, "peaks": [[97.5718, 99.0], [101.024597, 462.0], [112.824097, 98.0], [113.024498, 135.0], [121.000801, 113.0], [161.045593, 191.0], [179.056503, 327.0], [212.789703, 99.0], [221.067093, 217.0], [227.422104, 233.0], [319.561615, 99.0], [323.098389, 192.0], [341.108795, 273.0], [354.740295, 98.0], [378.864014, 103.0], [383.118805, 687.0], [390.792511, 122.0], [443.138489, 254.0], [503.163605, 329.0], [545.170898, 272.0], [569.403625, 126.0], [587.18158, 147.0], [665.211792, 169.0], [691.79657, 109.0], [707.226013, 449.0], [827.265991, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 616.2582 Da; putative annotation: N/A; putative formula: C39H40N2OS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE:scan:1213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346201", "EXTRACTSCAN": "24662", "SCANS": "24662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9731000000-1f193d186bfedb10dc53"}, "peaks": [[59.012798, 756.0], [71.012802, 999.0], [73.028297, 279.0], [79.018204, 191.0], [81.928398, 187.0], [83.012901, 652.0], [87.0075, 222.0], [96.551498, 200.0], [99.007698, 383.0], [101.023598, 547.0], [113.023697, 319.0], [115.038803, 417.0], [125.023399, 486.0], [161.044205, 559.0], [171.064804, 279.0], [175.060394, 495.0], [217.039597, 830.0], [217.066498, 756.0], [303.168915, 364.0], [351.130615, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptan-3-one (delta mass: 150.022 Da; putative annotation: N/A; putative formula: C10H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_RA11_01_8360:scan:467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346202", "EXTRACTSCAN": "24663", "SCANS": "24663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6y-0393100000-c0620b3ebe94a14fd077"}, "peaks": [[152.009796, 175.0], [172.048203, 172.0], [173.097198, 113.0], [174.956497, 114.0], [178.472305, 49.0], [183.121094, 70.0], [187.080093, 138.0], [189.092804, 156.0], [207.930099, 27.0], [212.123596, 87.0], [223.115494, 141.0], [225.095398, 108.0], [225.137802, 127.0], [237.126495, 61.0], [239.106506, 185.0], [241.118607, 121.0], [249.117096, 124.0], [250.304199, 31.0], [251.143799, 82.0], [264.11441, 133.0], [265.120209, 79.0], [267.136292, 67.0], [275.943695, 108.0], [276.514313, 75.0], [279.142212, 406.0], [280.11319, 112.0], [282.122192, 76.0], [297.154785, 531.0], [323.122803, 142.0], [341.137787, 999.0], [401.158508, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 277.9764 Da; putative annotation: N/A; putative formula: C7H7N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:3499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346203", "EXTRACTSCAN": "24664", "SCANS": "24664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-5901000000-f263d340eff35890402c"}, "peaks": [[47.337799, 42.0], [57.035099, 42.0], [59.013401, 198.0], [59.6488, 42.0], [71.0215, 99.0], [73.024002, 42.0], [81.031097, 42.0], [83.011597, 49.0], [84.018501, 42.0], [85.030098, 148.0], [87.014, 49.0], [87.360397, 42.0], [88.001297, 42.0], [88.752998, 42.0], [89.022003, 607.0], [91.295799, 42.0], [95.012199, 42.0], [99.008202, 42.0], [99.9235, 49.0], [101.020798, 99.0], [102.0177, 42.0], [102.958099, 49.0], [107.034698, 42.0], [113.0252, 999.0], [115.009003, 49.0], [116.615196, 42.0], [116.928001, 377.0], [117.661697, 42.0], [117.927101, 42.0], [119.031502, 198.0], [119.570297, 42.0], [128.9702, 49.0], [131.027603, 49.0], [141.024307, 49.0], [143.027405, 49.0], [149.037399, 49.0], [161.050095, 99.0], [179.055298, 383.0], [217.006897, 49.0], [235.068695, 42.0], [240.131195, 42.0], [280.987793, 49.0], [288.068604, 42.0], [293.089813, 42.0], [307.008698, 42.0], [318.530701, 42.0], [330.988098, 410.0], [332.037292, 42.0], [360.070404, 42.0], [457.301605, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 35.9731 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS267:Person04_RBC_youth_NEG:scan:413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346204", "EXTRACTSCAN": "24665", "SCANS": "24665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-91bb28e5cf128b0b3c93"}, "peaks": [[109.913002, 17.0], [109.913902, 22.0], [109.914803, 19.0], [109.915703, 11.0], [130.058899, 16.0], [130.060104, 63.0], [130.061203, 125.0], [130.062302, 165.0], [130.0634, 152.0], [130.064499, 96.0], [130.065704, 37.0], [166.037292, 15.0], [166.038895, 19.0], [166.040604, 17.0], [184.068604, 11.0], [184.070496, 21.0], [184.072403, 27.0], [184.074295, 24.0], [184.076202, 14.0], [197.326508, 21.0], [197.328598, 29.0], [197.330704, 28.0], [197.332794, 18.0], [202.072601, 15.0], [202.074799, 23.0], [202.076996, 194.0], [202.079102, 530.0], [202.081299, 877.0], [202.083496, 999.0], [202.085602, 804.0], [202.087799, 438.0], [202.089996, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 637.4914 Da; putative annotation: N/A; putative formula: C37H67NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "818.563000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:4540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346205", "EXTRACTSCAN": "24666", "SCANS": "24666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-3904000000-562590fee9b5144b1ad8"}, "peaks": [[71.014099, 232.0], [72.993202, 35.0], [73.0298, 51.0], [85.030098, 177.0], [89.0252, 243.0], [93.006599, 21.0], [94.844398, 24.0], [101.025497, 315.0], [103.041199, 159.0], [119.035599, 115.0], [127.040604, 36.0], [148.287796, 26.0], [153.430801, 24.0], [163.060196, 254.0], [169.121902, 999.0], [242.898193, 22.0], [270.512299, 28.0], [283.747101, 27.0], [283.779205, 25.0], [333.191986, 853.0], [346.82959, 23.0], [541.082703, 26.0], [676.814819, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 88.0527 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:27_b3t2_wt:scan:2073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346206", "EXTRACTSCAN": "24667", "SCANS": "24667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-93a478c1bf8af21a5415"}, "peaks": [[85.028503, 177.0], [117.997398, 10.0], [118.0653, 479.0], [134.060593, 18.0], [148.039703, 18.0], [161.945999, 17.0], [162.055405, 999.0], [250.108902, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 230.0554 Da; putative annotation: N/A; putative formula: C17H10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:80", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346207", "EXTRACTSCAN": "24668", "SCANS": "24668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9300000000-d98c89c63d52fe189ffa"}, "peaks": [[59.012501, 392.0], [60.374298, 74.0], [68.235397, 66.0], [69.663498, 213.0], [69.667397, 144.0], [71.012398, 309.0], [73.028, 172.0], [78.957703, 497.0], [79.956299, 66.0], [83.012398, 71.0], [85.028198, 164.0], [87.0075, 999.0], [89.023003, 73.0], [91.683403, 90.0], [94.593399, 69.0], [94.979401, 165.0], [95.012001, 95.0], [96.779404, 135.0], [96.958702, 130.0], [96.968201, 364.0], [97.028198, 96.0], [98.9543, 112.0], [99.0075, 179.0], [101.022903, 311.0], [108.047501, 65.0], [113.022499, 151.0], [117.017799, 200.0], [119.033798, 89.0], [141.017807, 205.0], [150.714905, 66.0], [152.994202, 93.0], [159.028702, 174.0], [161.044296, 109.0], [177.039307, 276.0], [179.054993, 156.0], [198.988403, 76.0], [219.050797, 71.0], [289.811493, 76.0], [321.083405, 153.0], [335.987793, 68.0], [339.093292, 207.0], [407.081512, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 226.0446 Da; putative annotation: N/A; putative formula: C6H14N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346208", "EXTRACTSCAN": "24669", "SCANS": "24669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1609000000-928bc275b8fcc0b24a7b"}, "peaks": [[51.109501, 11.0], [56.620499, 11.0], [59.012299, 28.0], [59.776699, 11.0], [60.770901, 11.0], [65.446602, 12.0], [68.435699, 12.0], [70.114502, 12.0], [72.9916, 26.0], [73.028, 21.0], [74.980698, 12.0], [83.844101, 12.0], [85.028198, 69.0], [89.023102, 21.0], [91.798599, 29.0], [98.870598, 13.0], [101.022797, 24.0], [113.022903, 24.0], [123.043999, 82.0], [135.044006, 15.0], [150.031097, 91.0], [151.038803, 863.0], [154.882797, 13.0], [186.096893, 12.0], [191.018295, 15.0], [197.045502, 22.0], [205.010895, 142.0], [300.016815, 14.0], [327.068115, 25.0], [327.108002, 999.0], [327.147888, 25.0], [349.089996, 399.0], [363.62149, 14.0], [367.087585, 53.0], [381.065399, 14.0], [395.081299, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 203.226 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301349_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_3_Neg:scan:3341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346209", "EXTRACTSCAN": "24670", "SCANS": "24670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9400010000-b4e6a7707e227e910906"}, "peaks": [[57.033401, 216.0], [59.013, 450.0], [69.033699, 335.0], [71.012901, 388.0], [71.049301, 169.0], [72.991997, 222.0], [73.028603, 590.0], [74.190399, 117.0], [78.917702, 901.0], [79.956398, 825.0], [80.915703, 803.0], [80.964104, 999.0], [83.0494, 202.0], [85.028801, 252.0], [87.007599, 153.0], [96.959, 963.0], [97.028503, 212.0], [98.036102, 117.0], [99.043999, 185.0], [100.754097, 117.0], [107.155502, 122.0], [109.028198, 119.0], [109.064598, 179.0], [111.043602, 161.0], [113.023399, 374.0], [116.927696, 301.0], [123.080597, 242.0], [124.0158, 171.0], [125.060204, 175.0], [126.904198, 866.0], [129.018402, 367.0], [135.044403, 128.0], [137.059998, 184.0], [137.096207, 176.0], [208.547806, 117.0], [220.229507, 339.0], [301.178894, 133.0], [415.292786, 149.0], [427.252014, 159.0], [459.277893, 401.0], [485.241486, 118.0], [503.190887, 179.0], [503.30719, 751.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 181.0669 Da; putative annotation: N/A; putative formula: C8H11N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF72_NEG:scan:4155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346210", "EXTRACTSCAN": "24671", "SCANS": "24671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-9810000000-d9a72b7f1691c263816e"}, "peaks": [[58.141701, 167.0], [60.407398, 191.0], [71.0131, 618.0], [72.016602, 193.0], [72.294296, 171.0], [73.028702, 828.0], [74.032097, 264.0], [83.0131, 251.0], [89.023598, 591.0], [97.028801, 898.0], [98.031998, 533.0], [101.023697, 999.0], [102.026901, 494.0], [109.613098, 196.0], [111.620903, 204.0], [113.023499, 251.0], [114.026901, 330.0], [114.6819, 191.0], [131.081604, 431.0], [145.060501, 316.0], [152.922394, 165.0], [161.044495, 416.0], [162.048004, 234.0], [189.776199, 199.0], [207.672699, 200.0], [241.498093, 187.0], [267.214905, 185.0], [327.053101, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 320.2369 Da; putative annotation: N/A; putative formula: C13H34N6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B3:scan:5846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346211", "EXTRACTSCAN": "24672", "SCANS": "24672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-9736500000-a6492c8e54f89663167c"}, "peaks": [[53.9174, 72.0], [57.034901, 122.0], [59.014099, 377.0], [71.014198, 135.0], [72.993401, 132.0], [73.0298, 116.0], [75.009102, 575.0], [78.919098, 512.0], [79.958, 82.0], [80.917099, 538.0], [83.050598, 72.0], [87.009003, 361.0], [87.045197, 77.0], [89.024696, 103.0], [96.960602, 174.0], [99.009201, 533.0], [101.061302, 302.0], [105.019699, 162.0], [109.067001, 93.0], [116.929001, 145.0], [126.905502, 248.0], [129.020004, 194.0], [129.056702, 100.0], [147.030899, 126.0], [153.056503, 614.0], [165.041107, 999.0], [165.057602, 84.0], [180.080505, 151.0], [241.181793, 229.0], [251.203796, 76.0], [267.197388, 98.0], [293.177612, 683.0], [295.192902, 364.0], [319.229187, 682.0], [321.244598, 311.0], [337.240112, 260.0], [339.252289, 96.0], [353.247009, 90.0], [359.222992, 252.0], [365.234497, 378.0], [377.234802, 102.0], [395.24469, 468.0], [397.236786, 122.0], [407.249512, 73.0], [425.254486, 77.0], [441.219696, 162.0], [441.267792, 184.0], [467.262909, 151.0], [485.221588, 852.0], [485.271698, 958.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 284.1962 Da; putative annotation: Arg-Lys; putative formula: C12H24N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S2_W1:scan:3558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346212", "EXTRACTSCAN": "24673", "SCANS": "24673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0239100000-b8d48313bd586276c8b1"}, "peaks": [[78.960899, 27.0], [111.009003, 108.0], [130.993805, 11.0], [131.082504, 69.0], [145.098495, 169.0], [156.078903, 44.0], [173.103699, 72.0], [191.020599, 276.0], [200.176895, 11.0], [203.085297, 18.0], [212.101501, 22.0], [215.1884, 202.0], [227.186096, 38.0], [241.160904, 54.0], [259.177185, 221.0], [267.162903, 33.0], [276.835999, 25.0], [281.17511, 17.0], [284.169708, 211.0], [286.190399, 13.0], [301.201385, 841.0], [313.198212, 27.0], [318.157806, 36.0], [331.19931, 100.0], [343.197205, 32.0], [343.215302, 125.0], [356.190308, 28.0], [373.21991, 999.0], [385.223206, 103.0], [403.224609, 70.0], [445.238586, 42.0], [463.10199, 32.0], [463.251587, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 176.0477 Da; putative annotation: Monoethyl phthalate; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_30NEG:scan:4206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346213", "EXTRACTSCAN": "24674", "SCANS": "24674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-3900000000-7ead058e78e1bc07b6e3"}, "peaks": [[50.2938, 76.0], [54.179798, 65.0], [68.091797, 61.0], [71.014, 171.0], [72.993301, 160.0], [73.029701, 62.0], [85.0298, 276.0], [85.742104, 64.0], [95.014297, 204.0], [101.025002, 82.0], [105.035797, 74.0], [113.021103, 65.0], [113.0252, 894.0], [115.004097, 94.0], [149.061996, 467.0], [163.130493, 71.0], [164.928406, 85.0], [175.025604, 132.0], [181.119202, 73.0], [187.243607, 68.0], [193.036896, 999.0], [193.0522, 73.0], [204.829102, 81.0], [221.936401, 62.0], [240.257004, 62.0], [278.803589, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 54.0106 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_EinspuelQC_1:scan:387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346214", "EXTRACTSCAN": "24675", "SCANS": "24675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9630000000-0302fdedc9ce062fb944"}, "peaks": [[59.013901, 538.0], [61.987801, 486.0], [71.0158, 208.0], [73.030098, 282.0], [87.009903, 999.0], [99.045898, 82.0], [113.0364, 175.0], [115.021103, 133.0], [125.061798, 138.0], [139.052704, 340.0], [143.070908, 99.0], [151.036301, 101.0], [171.139999, 162.0], [187.053696, 676.0], [231.067307, 626.0], [231.091797, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100709 DL-Glyceraldehyde 3-phosphate|Glyceraldehyde-3P (delta mass: 191.9802 Da; putative annotation: N/A; putative formula: C9H5OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:8705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346215", "EXTRACTSCAN": "24676", "SCANS": "24676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-6839000000-f37d72b6af93feeeb624"}, "peaks": [[78.960197, 284.0], [96.970398, 642.0], [150.981506, 295.0], [168.992706, 30.0], [198.918304, 903.0], [216.924194, 67.0], [240.919998, 302.0], [258.930115, 184.0], [342.962799, 381.0], [360.973511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 216.1154 Da; putative annotation: N/A; putative formula: C7H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346216", "EXTRACTSCAN": "24677", "SCANS": "24677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l70-7951300000-5a00a18f9e7271e95b94"}, "peaks": [[57.0336, 261.0], [59.012798, 476.0], [71.012703, 185.0], [72.992104, 400.0], [73.028603, 581.0], [75.007698, 196.0], [85.028503, 303.0], [87.007698, 424.0], [97.028503, 242.0], [99.007698, 164.0], [99.043999, 290.0], [101.023804, 172.0], [109.028503, 172.0], [109.064697, 192.0], [111.007797, 157.0], [111.0439, 168.0], [113.023697, 227.0], [113.059601, 219.0], [123.044403, 269.0], [125.023598, 184.0], [135.080704, 184.0], [137.059906, 231.0], [139.075195, 177.0], [147.080902, 152.0], [149.059998, 223.0], [151.075104, 156.0], [153.054504, 193.0], [165.054901, 183.0], [175.076004, 203.0], [179.070404, 156.0], [189.090897, 193.0], [191.071106, 193.0], [201.091599, 204.0], [215.107697, 214.0], [217.086502, 189.0], [219.362396, 687.0], [229.122803, 192.0], [231.102203, 218.0], [255.101807, 161.0], [259.099487, 168.0], [259.134399, 183.0], [273.117188, 166.0], [287.128998, 199.0], [301.143585, 154.0], [303.121002, 166.0], [303.156891, 174.0], [375.150208, 230.0], [407.177094, 518.0], [435.167694, 155.0], [453.177612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 274.121 Da; putative annotation: N/A; putative formula: C9H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346217", "EXTRACTSCAN": "24678", "SCANS": "24678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-8940100000-b99d43c1de0fb30f7fbe"}, "peaks": [[57.0336, 345.0], [59.012699, 645.0], [71.013, 318.0], [72.992104, 534.0], [73.028297, 999.0], [75.007896, 437.0], [83.049301, 273.0], [85.028503, 396.0], [87.007698, 534.0], [87.044197, 278.0], [95.049202, 269.0], [97.028603, 389.0], [99.044197, 348.0], [101.023499, 302.0], [107.0495, 203.0], [109.028801, 216.0], [109.064598, 359.0], [111.007599, 224.0], [111.044296, 402.0], [113.0233, 335.0], [113.0597, 263.0], [115.039299, 270.0], [121.064499, 209.0], [123.044701, 240.0], [125.023201, 245.0], [137.060501, 345.0], [139.0392, 224.0], [141.054794, 270.0], [149.060806, 235.0], [153.055298, 216.0], [163.0755, 212.0], [165.055206, 238.0], [165.091599, 294.0], [177.054993, 233.0], [179.070999, 269.0], [187.076401, 202.0], [189.092804, 273.0], [218.895096, 396.0], [218.921906, 782.0], [219.065994, 215.0], [219.102005, 216.0], [229.1241, 213.0], [231.101395, 245.0], [233.081894, 215.0], [245.119705, 216.0], [273.114014, 306.0], [347.152496, 254.0], [391.135986, 209.0], [423.16629, 297.0], [469.170685, 895.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 188.0985 Da; putative annotation: N/A; putative formula: C8H16N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_M10_S2_W1:scan:815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346218", "EXTRACTSCAN": "24679", "SCANS": "24679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-4952000000-97c9e6e32667379a7e90"}, "peaks": [[59.014, 768.0], [71.013802, 103.0], [73.027901, 70.0], [87.007896, 285.0], [89.024498, 154.0], [94.029297, 39.0], [99.004898, 40.0], [119.036102, 44.0], [121.026703, 134.0], [125.038597, 136.0], [129.017899, 92.0], [137.058304, 95.0], [139.036896, 144.0], [151.056595, 200.0], [153.055801, 50.0], [153.070297, 226.0], [161.048706, 77.0], [169.047302, 53.0], [173.071304, 999.0], [175.042801, 161.0], [187.067093, 278.0], [187.089996, 334.0], [203.058701, 232.0], [203.093903, 406.0], [209.108994, 235.0], [217.063095, 300.0], [217.076904, 180.0], [287.080414, 414.0], [307.12561, 285.0], [367.10849, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100708 D-Gluconic acid|D-gluconate|Glonsen|Glucose Acid|D-Gluco-hexonic acid|2,3,4,5,6-Pentahydroxycaproic acid (delta mass: 100.0424 Da; putative annotation: N/A; putative formula: C7H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346219", "EXTRACTSCAN": "24680", "SCANS": "24680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5940000000-2907fbb9ec976ad0bc23"}, "peaks": [[53.185799, 18.0], [59.012798, 443.0], [68.539703, 15.0], [71.012802, 241.0], [72.992599, 16.0], [73.028603, 24.0], [75.007599, 61.0], [85.028503, 19.0], [87.007797, 38.0], [88.0392, 24.0], [89.023399, 470.0], [94.0289, 102.0], [99.0075, 47.0], [101.0233, 253.0], [101.503304, 16.0], [101.723602, 20.0], [113.0233, 141.0], [114.833504, 18.0], [115.002502, 28.0], [115.039101, 33.0], [117.018303, 119.0], [119.024902, 25.0], [119.033997, 312.0], [122.060097, 34.0], [128.034302, 59.0], [129.0186, 97.0], [131.033798, 83.0], [138.055206, 26.0], [143.033798, 41.0], [145.049393, 24.0], [149.044403, 26.0], [156.855606, 17.0], [159.029099, 18.0], [160.254105, 17.0], [161.044998, 32.0], [163.060898, 17.0], [167.046295, 18.0], [177.039398, 57.0], [179.055695, 27.0], [179.082504, 48.0], [179.908798, 16.0], [180.065399, 50.0], [195.050598, 598.0], [195.066605, 18.0], [245.565506, 17.0], [251.077606, 21.0], [251.102798, 79.0], [259.074097, 16.0], [263.418488, 16.0], [295.102997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 223.0482 Da; putative annotation: N/A; putative formula: C11H7F2NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:2009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346220", "EXTRACTSCAN": "24681", "SCANS": "24681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-7931000000-1f6fb3d641680addb41d"}, "peaks": [[59.012798, 379.0], [69.270798, 75.0], [71.013, 177.0], [72.991898, 93.0], [74.990196, 190.0], [87.007401, 85.0], [88.039597, 186.0], [89.023399, 999.0], [90.026901, 265.0], [100.528297, 72.0], [109.055901, 70.0], [114.055099, 74.0], [115.002899, 183.0], [120.996101, 150.0], [127.0504, 105.0], [128.034302, 674.0], [129.037598, 148.0], [139.0392, 144.0], [144.078293, 77.0], [146.026703, 72.0], [150.041901, 84.0], [152.968201, 283.0], [166.0504, 91.0], [178.087204, 172.0], [192.0336, 124.0], [196.061203, 103.0], [197.045303, 434.0], [206.081406, 109.0], [211.950302, 124.0], [221.047501, 116.0], [224.058304, 106.0], [224.091797, 100.0], [226.034393, 106.0], [240.032898, 93.0], [250.070999, 119.0], [268.081207, 87.0], [294.080994, 382.0], [306.198395, 95.0], [312.074585, 241.0], [312.11499, 158.0], [312.155304, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2-(hydroxymethyl)pyridine (delta mass: 197.067 Da; putative annotation: N/A; putative formula: C13H11NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:6992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346221", "EXTRACTSCAN": "24682", "SCANS": "24682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-7900000000-c79096d13159f474cc57"}, "peaks": [[64.018799, 26.0], [64.019096, 24.0], [66.034302, 19.0], [66.034599, 29.0], [66.034798, 26.0], [94.028397, 51.0], [94.028801, 184.0], [94.029297, 368.0], [94.029701, 559.0], [94.030098, 536.0], [94.030602, 339.0], [94.030998, 157.0], [94.031403, 45.0], [96.0439, 21.0], [96.044296, 78.0], [96.0448, 194.0], [96.045197, 320.0], [96.045601, 372.0], [96.046097, 265.0], [96.046501, 144.0], [96.046997, 43.0], [106.028801, 19.0], [106.029297, 32.0], [106.0298, 39.0], [106.030296, 29.0], [116.928299, 27.0], [116.928902, 27.0], [116.929497, 17.0], [122.024498, 24.0], [122.025101, 24.0], [124.036797, 22.0], [124.037498, 30.0], [124.0382, 92.0], [124.038803, 319.0], [124.039497, 650.0], [124.0401, 999.0], [124.040802, 987.0], [124.041397, 634.0], [124.042099, 303.0], [124.042702, 85.0], [124.043404, 25.0], [124.044098, 20.0], [128.071503, 24.0], [128.072205, 22.0], [253.114304, 19.0], [253.116196, 48.0], [253.118103, 80.0], [253.119995, 93.0], [253.121902, 66.0], [253.123795, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 172.0899 Da; putative annotation: N/A; putative formula: C5H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346222", "EXTRACTSCAN": "24683", "SCANS": "24683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9810000000-405fb992bf53d90e7cfb"}, "peaks": [[55.018101, 247.0], [57.0336, 281.0], [59.012901, 662.0], [69.033501, 262.0], [71.012703, 629.0], [72.991997, 658.0], [73.028397, 999.0], [73.944099, 223.0], [75.007698, 550.0], [81.033203, 270.0], [83.0494, 298.0], [85.028503, 753.0], [87.007797, 714.0], [87.044197, 484.0], [89.0233, 278.0], [93.034103, 277.0], [97.028503, 477.0], [99.007202, 261.0], [99.044098, 450.0], [101.023399, 577.0], [107.048897, 281.0], [109.0289, 245.0], [111.007896, 344.0], [111.0439, 461.0], [112.985497, 220.0], [113.023804, 363.0], [123.044701, 484.0], [125.023598, 537.0], [137.059906, 287.0], [139.039597, 358.0], [139.075897, 406.0], [141.054901, 342.0], [149.059601, 332.0], [151.076401, 351.0], [153.054993, 283.0], [153.0914, 279.0], [155.0345, 292.0], [162.838699, 297.0], [167.071304, 263.0], [175.076202, 253.0], [181.084503, 285.0], [183.067001, 267.0], [189.092804, 252.0], [219.064499, 324.0], [225.961899, 456.0], [225.985397, 328.0], [234.038803, 260.0], [249.844696, 267.0], [515.202576, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 138.0685 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346223", "EXTRACTSCAN": "24684", "SCANS": "24684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005i-8932000000-45874204d34581768700"}, "peaks": [[57.0336, 285.0], [59.013, 388.0], [71.012901, 350.0], [72.992203, 317.0], [73.028397, 406.0], [75.007797, 322.0], [79.956398, 158.0], [80.964203, 571.0], [83.049301, 256.0], [85.028603, 519.0], [87.0075, 460.0], [87.044098, 301.0], [95.049301, 198.0], [97.028397, 351.0], [99.043999, 380.0], [101.023399, 246.0], [109.028603, 230.0], [111.044296, 424.0], [113.023399, 340.0], [113.059998, 230.0], [115.039299, 215.0], [117.018501, 155.0], [123.044502, 339.0], [125.059998, 328.0], [127.039398, 222.0], [137.060303, 267.0], [139.039795, 246.0], [139.076096, 225.0], [149.060303, 242.0], [151.076294, 312.0], [153.091599, 192.0], [155.034393, 215.0], [163.076508, 183.0], [165.054901, 188.0], [165.091202, 181.0], [167.070801, 182.0], [179.070908, 206.0], [181.0867, 177.0], [203.107498, 183.0], [205.086899, 158.0], [207.103104, 175.0], [209.081497, 192.0], [213.067902, 193.0], [221.1194, 257.0], [265.109406, 280.0], [283.119293, 444.0], [283.153503, 159.0], [329.072601, 350.0], [329.122711, 999.0], [329.161285, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 238.0843 Da; putative annotation: N/A; putative formula: C12H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:1916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346224", "EXTRACTSCAN": "24685", "SCANS": "24685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7930100000-cc067e998bd13ff3f873"}, "peaks": [[57.0336, 341.0], [59.012901, 588.0], [71.012802, 461.0], [72.992104, 789.0], [73.028503, 799.0], [75.007599, 492.0], [83.012802, 366.0], [83.049301, 238.0], [85.028397, 530.0], [87.007797, 999.0], [87.043999, 257.0], [95.049004, 236.0], [97.028503, 520.0], [99.0438, 288.0], [101.023499, 340.0], [109.028503, 264.0], [111.044502, 460.0], [113.023201, 433.0], [115.038696, 235.0], [121.064598, 304.0], [123.044098, 359.0], [125.023903, 359.0], [125.059799, 441.0], [135.080505, 313.0], [137.060394, 491.0], [139.039398, 335.0], [143.033295, 238.0], [149.096497, 237.0], [153.054794, 241.0], [161.059692, 296.0], [161.0961, 296.0], [163.074997, 393.0], [165.054901, 439.0], [173.0961, 267.0], [175.075699, 310.0], [177.0914, 276.0], [179.071198, 365.0], [189.091599, 362.0], [191.072098, 263.0], [193.086807, 255.0], [203.106705, 248.0], [217.0858, 283.0], [220.376099, 948.0], [221.082199, 334.0], [237.075607, 250.0], [249.111801, 269.0], [277.108093, 276.0], [291.123291, 322.0], [429.125397, 737.0], [429.1875, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenanthridin-6-ol (delta mass: 15.0206 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_03:scan:1772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346225", "EXTRACTSCAN": "24686", "SCANS": "24686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0900000000-6dcbfb08f599a1278501"}, "peaks": [[164.045395, 578.0], [165.039993, 950.0], [165.046097, 543.0], [166.049805, 550.0], [193.046906, 540.0], [194.059204, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 234.0756 Da; putative annotation: N/A; putative formula: C10H10N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:4107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346226", "EXTRACTSCAN": "24687", "SCANS": "24687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00wa-0203190000-48cec273f24b994b1ac8"}, "peaks": [[59.013901, 150.0], [73.028198, 120.0], [89.023804, 61.0], [101.024101, 131.0], [113.0224, 161.0], [119.034203, 89.0], [143.034607, 130.0], [161.026398, 151.0], [161.042099, 82.0], [179.054504, 420.0], [221.070206, 443.0], [263.075287, 35.0], [311.077515, 229.0], [323.100586, 555.0], [341.132111, 160.0], [383.102203, 85.0], [383.118103, 572.0], [434.131409, 45.0], [434.147491, 395.0], [485.135712, 84.0], [503.162903, 146.0], [515.161682, 922.0], [545.175476, 999.0], [557.208008, 205.0], [557.271423, 537.0], [575.145996, 104.0], [575.166077, 390.0], [575.18457, 351.0], [575.219971, 468.0], [575.249695, 195.0], [575.281006, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 80.0627 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_C1:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346227", "EXTRACTSCAN": "24688", "SCANS": "24688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9260000000-9a447a6c4e8bfe701e5c"}, "peaks": [[53.320599, 228.0], [59.013199, 999.0], [71.013199, 364.0], [85.0289, 398.0], [87.044899, 547.0], [97.065697, 249.0], [99.008102, 288.0], [99.045097, 316.0], [125.060799, 367.0], [153.092606, 465.0], [213.112305, 246.0], [215.129395, 383.0], [241.108994, 487.0], [259.119904, 498.0], [259.155609, 916.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 132.058 Da; putative annotation: N/A; putative formula: C2H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346228", "EXTRACTSCAN": "24689", "SCANS": "24689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7910200000-46c16a2ee90046f44e52"}, "peaks": [[57.033501, 321.0], [59.012901, 612.0], [60.475601, 162.0], [69.0336, 216.0], [71.013, 500.0], [72.992203, 624.0], [73.028603, 604.0], [75.007896, 572.0], [83.012398, 236.0], [85.028603, 462.0], [87.007797, 395.0], [89.907898, 180.0], [97.028702, 344.0], [99.007698, 481.0], [99.044098, 254.0], [101.023499, 472.0], [103.054802, 181.0], [109.028503, 333.0], [111.043999, 367.0], [113.023697, 237.0], [115.039101, 221.0], [121.028801, 204.0], [123.044098, 262.0], [125.0233, 400.0], [125.059998, 205.0], [127.0392, 316.0], [135.914398, 194.0], [137.060501, 373.0], [139.039398, 205.0], [141.055298, 234.0], [149.059906, 401.0], [151.039398, 243.0], [151.075699, 188.0], [153.055099, 448.0], [155.034698, 197.0], [162.837906, 326.0], [165.055206, 220.0], [167.070496, 250.0], [177.055298, 214.0], [177.093307, 181.0], [181.051102, 313.0], [207.063599, 214.0], [220.1922, 922.0], [303.1427, 203.0], [445.206085, 201.0], [453.175598, 236.0], [489.131592, 239.0], [489.194702, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 182.0579 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_F11:scan:641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346229", "EXTRACTSCAN": "24690", "SCANS": "24690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9840000000-07ba39bb202eb08dd9a7"}, "peaks": [[59.013199, 496.0], [61.157001, 134.0], [63.888599, 120.0], [70.960197, 134.0], [71.013199, 479.0], [87.891701, 135.0], [89.024101, 999.0], [113.024399, 179.0], [125.0242, 364.0], [131.611801, 145.0], [136.6418, 185.0], [149.046005, 152.0], [168.042892, 292.0], [171.365799, 166.0], [184.038101, 355.0], [199.0616, 430.0], [221.832001, 174.0], [223.977707, 176.0], [233.067398, 300.0], [254.316101, 152.0], [280.848206, 165.0], [293.088409, 351.0], [379.503906, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxynojirimycin (delta mass: 9.9305 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "172.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I48:scan:1242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346230", "EXTRACTSCAN": "24691", "SCANS": "24691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5c-5900000000-ee01b35a02c73f170410"}, "peaks": [[57.9767, 999.0], [58.996799, 378.0], [59.013302, 168.0], [86.008598, 101.0], [87.998001, 103.0], [101.008003, 659.0], [112.051201, 231.0], [130.050705, 623.0], [134.045197, 253.0], [142.048904, 586.0], [144.048706, 131.0], [144.057999, 394.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 120.0536 Da; putative annotation: N/A; putative formula: C3H8N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D97_NEG:scan:4332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346231", "EXTRACTSCAN": "24692", "SCANS": "24692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-7900000000-bb7ff526cadac66c179e"}, "peaks": [[53.613098, 176.0], [53.880299, 203.0], [55.192902, 175.0], [57.021099, 155.0], [59.287399, 161.0], [64.193398, 170.0], [72.745201, 186.0], [77.404503, 205.0], [82.044197, 161.0], [84.328796, 158.0], [107.7314, 153.0], [130.550293, 202.0], [134.071396, 265.0], [152.081299, 270.0], [173.462296, 192.0], [196.071396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 159.0321 Da; putative annotation: N/A; putative formula: C9H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:1126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346232", "EXTRACTSCAN": "24693", "SCANS": "24693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0569-9501000000-0ff740c5f8f0c39f3f94"}, "peaks": [[59.012501, 582.0], [60.905701, 115.0], [71.012299, 372.0], [75.007401, 603.0], [85.028, 648.0], [87.007202, 340.0], [89.023102, 179.0], [90.584, 124.0], [91.384102, 118.0], [92.049202, 317.0], [99.007202, 294.0], [113.023201, 289.0], [117.018204, 225.0], [130.060898, 175.0], [131.036102, 263.0], [132.044296, 999.0], [144.044205, 282.0], [148.764496, 125.0], [240.596802, 147.0], [262.004211, 175.0], [303.808502, 112.0], [308.078796, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 450.2609 Da; putative annotation: N/A; putative formula: C22H30N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:11841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346233", "EXTRACTSCAN": "24694", "SCANS": "24694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9821000000-f081b432e31071b48304"}, "peaks": [[51.212799, 120.0], [52.399601, 114.0], [56.591499, 113.0], [57.438999, 126.0], [57.6548, 115.0], [59.013199, 785.0], [60.667301, 131.0], [61.471901, 126.0], [62.943298, 137.0], [67.0037, 143.0], [67.940201, 122.0], [71.013298, 961.0], [73.028999, 178.0], [83.049896, 152.0], [89.024101, 999.0], [101.0242, 640.0], [102.196297, 145.0], [112.985802, 280.0], [113.024399, 532.0], [113.392197, 157.0], [119.034798, 366.0], [125.0242, 146.0], [129.878006, 146.0], [131.034897, 437.0], [140.645905, 145.0], [149.0457, 243.0], [161.078598, 138.0], [174.956299, 158.0], [191.055893, 395.0], [205.088303, 153.0], [207.103607, 140.0], [220.575302, 149.0], [221.820404, 173.0], [233.528793, 151.0], [289.729401, 172.0], [296.880707, 131.0], [305.761414, 177.0], [327.123505, 153.0], [334.138397, 153.0], [392.551392, 163.0], [486.044586, 221.0], [521.061096, 154.0], [534.226501, 158.0], [627.411072, 204.0], [654.296875, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 200.1207 Da; putative annotation: N/A; putative formula: C7H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_032:scan:3549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346234", "EXTRACTSCAN": "24695", "SCANS": "24695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9330000000-8256928ccbc59da54e14"}, "peaks": [[50.3139, 184.0], [57.033798, 999.0], [59.012901, 876.0], [71.0494, 381.0], [72.991997, 322.0], [73.028801, 560.0], [83.048698, 325.0], [85.028297, 305.0], [87.007896, 498.0], [95.050201, 233.0], [97.028297, 344.0], [97.064796, 319.0], [99.043999, 295.0], [109.064903, 227.0], [113.021896, 212.0], [125.0597, 275.0], [135.079895, 222.0], [137.059998, 274.0], [143.610992, 217.0], [158.074005, 196.0], [177.090805, 238.0], [179.727203, 176.0], [189.128006, 305.0], [203.143906, 228.0], [217.121704, 251.0], [234.748505, 220.0], [245.194794, 397.0], [271.167999, 457.0], [289.177307, 565.0], [333.196991, 188.0], [377.173706, 369.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 572.4808 Da; putative annotation: N/A; putative formula: C37H64O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.503000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_85_04:scan:6348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346235", "EXTRACTSCAN": "24696", "SCANS": "24696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-3290000000-e92666443b33297dc87c"}, "peaks": [[59.0126, 45.0], [59.333401, 27.0], [60.924599, 26.0], [65.011803, 26.0], [70.186699, 32.0], [78.957901, 759.0], [80.107201, 28.0], [81.979698, 26.0], [83.3974, 26.0], [90.050903, 31.0], [92.926804, 53.0], [96.968399, 164.0], [102.208702, 36.0], [111.490601, 29.0], [130.045807, 28.0], [132.604706, 30.0], [134.469604, 27.0], [134.792801, 32.0], [141.313095, 44.0], [152.995102, 390.0], [156.565903, 27.0], [164.085693, 31.0], [179.762497, 29.0], [181.947693, 30.0], [223.000793, 48.0], [236.584198, 47.0], [241.011902, 837.0], [242.015106, 66.0], [255.232895, 999.0], [255.245697, 49.0], [259.022186, 123.0], [277.216797, 797.0], [295.422302, 30.0], [297.036499, 49.0], [302.715607, 31.0], [400.404907, 31.0], [435.374786, 33.0], [484.470306, 32.0], [492.493195, 38.0], [501.274292, 36.0], [527.032715, 31.0], [696.637817, 35.0], [714.76062, 30.0], [716.56189, 35.0], [822.951904, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 38.017 Da; putative annotation: N/A; putative formula: C3H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S3_W1:scan:530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346236", "EXTRACTSCAN": "24697", "SCANS": "24697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9800000000-9e0f78cec1fb18c90ef9"}, "peaks": [[55.020599, 402.0], [57.034801, 164.0], [59.013599, 749.0], [67.022102, 266.0], [69.032997, 270.0], [71.053497, 183.0], [80.9655, 293.0], [83.015297, 198.0], [85.029297, 800.0], [87.044296, 152.0], [111.005096, 114.0], [123.0448, 601.0], [125.0261, 364.0], [127.039902, 244.0], [151.0392, 999.0], [156.994598, 815.0], [213.080093, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 189.0069 Da; putative annotation: N/A; putative formula: C2H3N7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:1426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346237", "EXTRACTSCAN": "24698", "SCANS": "24698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4910000000-9ecece964af0b22a4375"}, "peaks": [[54.426399, 16.0], [56.996601, 26.0], [59.012501, 48.0], [71.012398, 172.0], [72.991699, 62.0], [73.028, 71.0], [74.005501, 60.0], [75.007103, 20.0], [76.578499, 16.0], [77.140404, 16.0], [78.957397, 172.0], [78.961098, 16.0], [86.0233, 40.0], [87.007202, 36.0], [87.923599, 17.0], [89.0224, 22.0], [96.958801, 85.0], [96.968002, 614.0], [99.007202, 47.0], [101.022499, 133.0], [102.054497, 37.0], [103.038696, 31.0], [103.9189, 23.0], [115.001999, 137.0], [124.005898, 53.0], [128.0336, 150.0], [129.017502, 374.0], [134.878601, 19.0], [145.012405, 576.0], [146.026199, 36.0], [146.030197, 31.0], [146.0439, 264.0], [147.028, 999.0], [151.983505, 55.0], [173.0914, 75.0], [189.002701, 40.0], [203.101501, 170.0], [209.985504, 26.0], [223.509903, 25.0], [226.003098, 20.0], [236.022598, 25.0], [263.957611, 71.0], [280.96109, 35.0], [295.024597, 57.0], [310.970886, 51.0], [324.952515, 26.0], [335.972504, 21.0], [354.009888, 28.0], [354.128693, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 12.7945 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346238", "EXTRACTSCAN": "24699", "SCANS": "24699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-5900000000-e49336f3251ec5f60eed"}, "peaks": [[71.014, 484.0], [73.029701, 373.0], [85.030098, 595.0], [89.0252, 337.0], [101.025398, 726.0], [113.025703, 999.0], [129.019806, 146.0], [131.034805, 213.0], [161.044403, 127.0], [161.841599, 552.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 87.0677 Da; putative annotation: N/A; putative formula: C4H9NO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:1115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346239", "EXTRACTSCAN": "24700", "SCANS": "24700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-1790000000-ea2edf9a79494b40c886"}, "peaks": [[59.014301, 110.0], [61.990398, 262.0], [71.011703, 80.0], [85.029701, 110.0], [85.065002, 132.0], [96.011902, 140.0], [100.019798, 95.0], [108.044998, 247.0], [111.049896, 200.0], [121.0522, 157.0], [125.048103, 213.0], [131.071503, 218.0], [136.036804, 444.0], [136.076096, 222.0], [137.049805, 612.0], [148.076401, 260.0], [149.069702, 58.0], [151.049393, 467.0], [154.038895, 295.0], [164.106995, 183.0], [168.102203, 185.0], [176.108002, 126.0], [180.067001, 64.0], [194.118301, 762.0], [210.0896, 999.0], [239.876801, 294.0], [240.106506, 147.0], [240.317505, 295.0], [240.431702, 74.0], [240.666702, 221.0], [240.720001, 147.0], [240.939301, 111.0], [241.710403, 369.0], [242.497406, 296.0], [242.735596, 148.0], [242.759705, 296.0], [242.930801, 667.0], [243.158798, 74.0], [243.451996, 222.0], [244.651001, 223.0], [256.058899, 456.0], [256.085693, 228.0], [256.130615, 76.0], [256.234314, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 438.3497 Da; putative annotation: N/A; putative formula: C30H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F7_684:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346240", "EXTRACTSCAN": "24701", "SCANS": "24701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-9211002020-1f732e297bfb3a764d59"}, "peaks": [[51.342899, 218.0], [59.013199, 392.0], [71.013298, 553.0], [72.992599, 844.0], [75.008202, 542.0], [79.829399, 233.0], [81.495102, 239.0], [83.578003, 275.0], [85.028999, 426.0], [99.008301, 450.0], [113.024696, 695.0], [181.262299, 275.0], [219.586395, 302.0], [233.686996, 284.0], [351.056213, 391.0], [396.919006, 300.0], [500.346588, 294.0], [645.361877, 516.0], [649.653687, 299.0], [659.346985, 326.0], [807.406372, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 65.0728 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346241", "EXTRACTSCAN": "24702", "SCANS": "24702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0090000000-20d216597d2006bb9eaa"}, "peaks": [[62.4883, 11.0], [65.320602, 13.0], [74.3256, 12.0], [80.9403, 11.0], [81.645897, 11.0], [99.081497, 19.0], [115.872704, 13.0], [125.689903, 11.0], [132.967194, 14.0], [160.766296, 10.0], [195.119003, 32.0], [202.078705, 791.0], [203.082397, 105.0], [223.133194, 39.0], [223.155197, 14.0], [223.171005, 999.0], [266.987701, 29.0], [267.087189, 13.0], [267.102905, 18.0], [267.123901, 44.0], [267.142212, 19.0], [267.160309, 273.0], [267.1763, 13.0], [267.196899, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 83.4126 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S038:scan:8492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346242", "EXTRACTSCAN": "24703", "SCANS": "24703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tb-0980000000-b1ae9d1fa5a667b636bc"}, "peaks": [[147.039093, 478.0], [149.065308, 971.0], [178.084503, 472.0], [179.092697, 591.0], [258.040192, 845.0], [261.017487, 999.0], [261.990692, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 214.0444 Da; putative annotation: N/A; putative formula: C7H11N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_161-EF1_RtExud-NO3-Nfree-w5-12h_1__125:scan:4760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346243", "EXTRACTSCAN": "24704", "SCANS": "24704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056u-0970400000-57f48ddef3cc7b93ca93"}, "peaks": [[57.033798, 27.0], [59.012901, 39.0], [85.0289, 17.0], [91.532303, 16.0], [99.044899, 16.0], [101.024002, 35.0], [125.0242, 14.0], [135.029694, 35.0], [139.037094, 109.0], [141.016205, 45.0], [143.034302, 12.0], [153.052902, 131.0], [161.044998, 16.0], [181.047897, 85.0], [183.026703, 40.0], [191.055695, 913.0], [225.037598, 999.0], [240.988098, 21.0], [255.048492, 117.0], [260.994293, 22.0], [281.000885, 39.0], [285.059692, 73.0], [323.0979, 42.0], [345.079987, 89.0], [384.019897, 11.0], [405.100098, 684.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 312.1728 Da; putative annotation: N/A; putative formula: C20H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:4737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346244", "EXTRACTSCAN": "24705", "SCANS": "24705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-9111010000-61d2888a02b182f6e13e"}, "peaks": [[53.2733, 190.0], [56.510101, 203.0], [59.012299, 281.0], [68.367897, 201.0], [69.033401, 180.0], [69.252197, 599.0], [69.256401, 999.0], [71.012604, 208.0], [72.9916, 545.0], [75.007301, 500.0], [96.779602, 591.0], [134.087097, 187.0], [139.075806, 226.0], [180.059601, 213.0], [184.387497, 186.0], [229.128998, 256.0], [271.001892, 252.0], [329.174805, 527.0], [507.189514, 403.0], [507.29541, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 88.0211 Da; putative annotation: N/A; putative formula: CH4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346245", "EXTRACTSCAN": "24706", "SCANS": "24706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-9212200000-bebe92c5bd9129b8eb06"}, "peaks": [[53.962502, 94.0], [59.012501, 617.0], [62.948399, 87.0], [62.951801, 89.0], [71.012299, 511.0], [72.9916, 214.0], [75.007301, 704.0], [79.955803, 150.0], [80.963699, 99.0], [85.028, 819.0], [87.007103, 237.0], [91.803703, 182.0], [96.958801, 288.0], [99.007202, 140.0], [103.002197, 149.0], [104.848999, 92.0], [113.022903, 722.0], [116.141296, 117.0], [211.133102, 261.0], [243.574799, 121.0], [280.223785, 113.0], [305.888702, 106.0], [309.874512, 105.0], [333.946198, 106.0], [387.165894, 934.0], [400.86969, 98.0], [445.127014, 240.0], [445.1922, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 75.0471 Da; putative annotation: N/A; putative formula: C6H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E1_NEG:scan:2326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346246", "EXTRACTSCAN": "24707", "SCANS": "24707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9260000000-6d3c7a14332cc63a7921"}, "peaks": [[59.012501, 220.0], [60.7006, 52.0], [71.012497, 389.0], [72.8255, 44.0], [81.675102, 46.0], [84.980904, 48.0], [92.049202, 626.0], [132.080093, 127.0], [134.059799, 138.0], [160.075302, 87.0], [176.070602, 83.0], [222.507202, 48.0], [270.098206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 162.0566 Da; putative annotation: N/A; putative formula: C5H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346247", "EXTRACTSCAN": "24708", "SCANS": "24708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0940100000-108c3438a1189f9d91b2"}, "peaks": [[110.973, 16.0], [132.021301, 18.0], [133.0233, 143.0], [133.6138, 36.0], [134.038406, 448.0], [135.048203, 72.0], [146.036697, 56.0], [149.059601, 536.0], [157.013901, 19.0], [160.006805, 20.0], [160.018799, 59.0], [161.047104, 157.0], [162.059296, 39.0], [165.057098, 20.0], [167.038696, 20.0], [175.040497, 807.0], [176.041794, 92.0], [178.027405, 454.0], [188.033401, 64.0], [191.065399, 43.0], [193.048294, 849.0], [193.071396, 43.0], [195.060593, 130.0], [204.064407, 177.0], [206.040695, 89.0], [248.057999, 110.0], [263.135315, 451.0], [273.088409, 51.0], [274.101288, 307.0], [289.121002, 999.0], [337.100708, 227.0], [439.190094, 664.0], [470.094604, 168.0], [535.210571, 36.0], [541.163879, 108.0], [583.386475, 75.0], [601.218506, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 238.1568 Da; putative annotation: N/A; putative formula: C14H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_SEP_05917_neg:scan:5383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346248", "EXTRACTSCAN": "24709", "SCANS": "24709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3917500000-d94511133b89b0597900"}, "peaks": [[57.0341, 61.0], [59.013401, 221.0], [61.029099, 44.0], [72.992798, 115.0], [73.029297, 49.0], [75.008499, 84.0], [78.918701, 45.0], [80.916603, 46.0], [80.964996, 104.0], [85.029404, 164.0], [87.008598, 45.0], [93.0709, 116.0], [96.959999, 82.0], [101.024399, 505.0], [109.065804, 51.0], [111.081398, 251.0], [119.034897, 283.0], [123.081596, 56.0], [127.076302, 43.0], [129.055603, 47.0], [137.060806, 690.0], [137.096603, 41.0], [155.071503, 284.0], [161.045502, 82.0], [163.061203, 999.0], [199.097305, 60.0], [243.123398, 109.0], [265.144012, 84.0], [271.170502, 69.0], [283.118713, 63.0], [289.180786, 102.0], [295.205902, 59.0], [301.129211, 839.0], [313.180511, 106.0], [313.21701, 79.0], [333.078094, 281.0], [333.133514, 83.0], [333.171112, 294.0], [333.207001, 321.0], [339.196289, 157.0], [339.232697, 69.0], [355.152313, 53.0], [357.171387, 147.0], [357.207214, 293.0], [357.244202, 143.0], [383.221802, 101.0], [401.126801, 91.0], [401.162109, 495.0], [401.19751, 724.0], [401.23291, 651.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 144.043 Da; putative annotation: Massbank:PR309125 Hydroxymethylglutaric acid; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB44_D_Mycobacterium_sp_URHB0044______Run209:scan:3491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346249", "EXTRACTSCAN": "24710", "SCANS": "24710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-9600000000-a5ba6dafd80b4450b23e"}, "peaks": [[57.033199, 334.0], [58.316502, 144.0], [59.012501, 260.0], [59.7071, 146.0], [66.721703, 153.0], [67.083702, 150.0], [71.012604, 250.0], [72.0429, 166.0], [75.672302, 160.0], [89.023201, 787.0], [94.556801, 164.0], [96.693001, 189.0], [99.044296, 352.0], [99.718399, 174.0], [101.023003, 747.0], [111.616798, 213.0], [119.033798, 240.0], [161.044907, 999.0], [195.143799, 181.0], [224.312195, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 210.1264 Da; putative annotation: trans-Traumatic acid; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096832_n:scan:1092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346250", "EXTRACTSCAN": "24711", "SCANS": "24711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-3940100000-156c10a4697951b4c5e0"}, "peaks": [[59.012402, 302.0], [71.012398, 155.0], [73.028099, 109.0], [83.012299, 15.0], [85.028099, 69.0], [87.007301, 25.0], [89.023003, 185.0], [101.023102, 223.0], [103.038696, 87.0], [113.023102, 24.0], [115.038696, 43.0], [119.033897, 39.0], [125.023102, 30.0], [131.033905, 53.0], [137.0233, 62.0], [138.031403, 40.0], [139.039093, 24.0], [143.033798, 94.0], [145.049606, 19.0], [145.085999, 47.0], [151.038895, 20.0], [152.046799, 38.0], [153.054703, 43.0], [163.039902, 23.0], [163.060196, 146.0], [165.127502, 114.0], [166.062607, 17.0], [177.054901, 26.0], [181.013794, 30.0], [181.049805, 92.0], [182.0215, 65.0], [183.0289, 20.0], [183.138306, 733.0], [195.065704, 141.0], [196.036896, 19.0], [196.073502, 84.0], [197.044907, 143.0], [205.071106, 129.0], [209.082306, 21.0], [211.097, 105.0], [227.128693, 999.0], [341.088409, 74.0], [358.143097, 19.0], [373.169708, 27.0], [388.152191, 28.0], [391.140686, 20.0], [403.177795, 40.0], [406.163788, 79.0], [421.187592, 315.0], [553.235229, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 71.0371 Da; putative annotation: BETA-ALANINE; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346251", "EXTRACTSCAN": "24712", "SCANS": "24712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9120000000-314173e08793f0cef9d4"}, "peaks": [[59.012798, 337.0], [71.012802, 520.0], [73.581902, 220.0], [77.211403, 205.0], [77.715698, 193.0], [79.005997, 199.0], [88.0392, 856.0], [89.023399, 999.0], [90.721001, 230.0], [114.054901, 377.0], [160.060593, 246.0], [176.395599, 211.0], [250.071701, 680.0], [250.148102, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 112.0523 Da; putative annotation: 4-Acetylbutyric acid; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_040:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346252", "EXTRACTSCAN": "24713", "SCANS": "24713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9100000000-af6a651c02a5eb6dceee"}, "peaks": [[57.0336, 486.0], [59.012798, 994.0], [59.3288, 383.0], [71.012802, 322.0], [72.992302, 632.0], [73.029099, 661.0], [83.048897, 598.0], [85.028297, 535.0], [87.007103, 999.0], [97.027603, 385.0], [99.044296, 379.0], [111.044296, 426.0], [127.0382, 734.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 66.0777 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_Blank02:scan:28367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346253", "EXTRACTSCAN": "24714", "SCANS": "24714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0930000000-73893b581e2d4c3ecc5e"}, "peaks": [[148.047607, 425.0], [170.037598, 939.0], [177.073105, 261.0], [177.083694, 388.0], [177.089996, 373.0], [177.092102, 529.0], [177.092102, 731.0], [177.092102, 775.0], [177.092102, 813.0], [177.096405, 596.0], [177.519501, 321.0], [178.481995, 171.0], [190.125198, 239.0], [192.115494, 492.0], [192.115494, 492.0], [192.115494, 850.0], [192.117706, 783.0], [192.117706, 999.0], [192.342407, 283.0], [192.445999, 358.0], [192.765793, 201.0], [192.820908, 179.0], [194.153702, 805.0], [217.087708, 403.0], [217.087708, 693.0], [217.089996, 388.0], [218.090897, 634.0], [218.360794, 164.0], [218.626205, 253.0], [236.094604, 492.0], [236.104401, 507.0], [236.106796, 716.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 198.0685 Da; putative annotation: N/A; putative formula: C6H10N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_17:scan:2060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346254", "EXTRACTSCAN": "24715", "SCANS": "24715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ej-8920010000-028b9b9ed67b9ac2cd02"}, "peaks": [[57.0336, 281.0], [59.012699, 428.0], [72.992203, 416.0], [73.028603, 999.0], [75.007797, 297.0], [79.956497, 490.0], [80.964104, 773.0], [81.033699, 192.0], [83.012901, 224.0], [85.028397, 201.0], [87.007797, 375.0], [87.043999, 275.0], [95.049301, 261.0], [97.028603, 370.0], [99.007698, 453.0], [99.044098, 254.0], [101.023499, 324.0], [109.028702, 251.0], [109.065102, 213.0], [111.007797, 262.0], [111.044098, 204.0], [113.023598, 265.0], [115.9198, 197.0], [116.927498, 427.0], [121.064697, 254.0], [123.044502, 286.0], [125.023598, 369.0], [135.0439, 199.0], [137.059998, 339.0], [139.0392, 327.0], [147.080902, 209.0], [149.059998, 330.0], [151.039505, 249.0], [161.059494, 223.0], [163.076004, 289.0], [171.0811, 189.0], [173.096497, 192.0], [175.075897, 198.0], [179.070999, 211.0], [187.0755, 218.0], [189.091904, 193.0], [201.092606, 197.0], [215.072495, 204.0], [217.086304, 191.0], [229.125, 184.0], [257.11911, 213.0], [269.119202, 250.0], [299.128693, 295.0], [495.147888, 253.0], [539.149414, 951.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 265.0543 Da; putative annotation: N/A; putative formula: C7H11N3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346255", "EXTRACTSCAN": "24716", "SCANS": "24716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9800000000-80e65ff29c63d9de3572"}, "peaks": [[59.013802, 231.0], [61.453201, 56.0], [71.014, 462.0], [74.9645, 66.0], [83.014, 52.0], [83.923798, 50.0], [85.029602, 357.0], [89.024597, 317.0], [95.013901, 183.0], [101.024597, 117.0], [113.024498, 999.0], [113.108498, 54.0], [119.034897, 86.0], [131.447296, 60.0], [161.045395, 233.0], [179.050293, 130.0], [203.709396, 52.0], [251.365295, 62.0], [276.826508, 68.0], [304.816498, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 344.1635 Da; putative annotation: N/A; putative formula: C21H20N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346256", "EXTRACTSCAN": "24717", "SCANS": "24717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9820110000-23ec7596580ebdedbb26"}, "peaks": [[57.033501, 357.0], [59.012699, 634.0], [63.937401, 175.0], [71.012604, 228.0], [72.991898, 407.0], [73.028397, 999.0], [75.007698, 425.0], [81.033401, 206.0], [83.049004, 201.0], [85.028397, 505.0], [87.0075, 579.0], [87.044403, 227.0], [95.049301, 268.0], [97.028198, 470.0], [99.007401, 323.0], [99.043999, 298.0], [101.023399, 246.0], [107.049202, 210.0], [111.044296, 394.0], [112.984596, 242.0], [113.0233, 329.0], [121.065201, 369.0], [123.044197, 468.0], [123.080704, 202.0], [125.023697, 243.0], [125.060204, 474.0], [137.059799, 285.0], [147.080597, 275.0], [149.059692, 273.0], [151.039093, 267.0], [151.076508, 289.0], [153.091202, 246.0], [161.059799, 301.0], [163.075699, 365.0], [187.976593, 214.0], [189.090103, 199.0], [193.087601, 264.0], [225.933197, 187.0], [225.955795, 406.0], [227.108307, 247.0], [262.06311, 234.0], [269.115906, 266.0], [281.116913, 218.0], [297.153107, 277.0], [343.158112, 255.0], [371.150299, 217.0], [427.774689, 217.0], [445.195007, 197.0], [475.233093, 416.0], [521.204773, 797.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 240.0791 Da; putative annotation: N/A; putative formula: C7H18N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F3_neg_2:scan:2608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346257", "EXTRACTSCAN": "24718", "SCANS": "24718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9720000000-fddf2966334fd1a8890d"}, "peaks": [[57.033699, 354.0], [59.013, 293.0], [71.049103, 186.0], [72.992203, 532.0], [73.028503, 999.0], [75.007599, 269.0], [78.957901, 255.0], [79.956703, 425.0], [80.964203, 706.0], [81.033302, 271.0], [83.013, 316.0], [83.048897, 172.0], [85.028503, 326.0], [87.008003, 428.0], [96.992401, 196.0], [97.028503, 367.0], [99.007401, 277.0], [99.044403, 244.0], [99.924698, 191.0], [101.023697, 420.0], [104.493599, 198.0], [107.049202, 294.0], [109.028801, 353.0], [111.007896, 393.0], [113.023499, 280.0], [115.919899, 347.0], [116.927696, 671.0], [121.064903, 253.0], [123.044403, 305.0], [125.0243, 282.0], [137.060104, 223.0], [139.076202, 180.0], [146.862, 182.0], [147.080902, 196.0], [160.841507, 212.0], [161.060196, 194.0], [161.096893, 169.0], [175.076797, 319.0], [183.063995, 202.0], [203.073196, 171.0], [221.1492, 761.0], [221.174896, 307.0], [233.1185, 177.0], [257.082489, 207.0], [327.125214, 211.0], [347.543396, 188.0], [419.833099, 170.0], [485.870697, 185.0], [537.196594, 208.0], [581.228516, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 386.1307 Da; putative annotation: N/A; putative formula: C28H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098416_n:scan:885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346258", "EXTRACTSCAN": "24719", "SCANS": "24719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910010000-a25a56e805f0387d49bf"}, "peaks": [[59.012501, 36.0], [71.012199, 28.0], [72.9916, 20.0], [89.022903, 40.0], [101.022903, 19.0], [119.048798, 15.0], [123.0438, 19.0], [128.034302, 12.0], [138.031097, 27.0], [147.044006, 205.0], [153.054504, 44.0], [165.054703, 999.0], [191.033798, 17.0], [202.026794, 14.0], [217.050201, 216.0], [269.017609, 15.0], [343.082489, 47.0], [355.083405, 19.0], [356.092804, 14.0], [359.113708, 14.0], [371.11499, 27.0], [375.109009, 16.0], [506.142914, 21.0], [521.166626, 125.0], [533.163513, 32.0], [551.178223, 103.0], [551.254578, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 216.1151 Da; putative annotation: N/A; putative formula: C14H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346259", "EXTRACTSCAN": "24720", "SCANS": "24720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9320100000-783db9cfe2c3c548c1eb"}, "peaks": [[53.201599, 232.0], [57.0336, 332.0], [59.012901, 667.0], [60.055801, 250.0], [70.894897, 224.0], [71.012398, 305.0], [72.992104, 660.0], [73.028397, 999.0], [79.464996, 245.0], [83.049103, 300.0], [83.378502, 234.0], [85.028503, 490.0], [87.008003, 428.0], [99.008102, 361.0], [99.044296, 542.0], [101.022903, 304.0], [113.023499, 284.0], [123.0439, 323.0], [135.079803, 278.0], [137.059998, 314.0], [139.039993, 315.0], [165.218399, 268.0], [167.072403, 385.0], [215.068695, 298.0], [222.036896, 674.0], [222.062195, 413.0], [233.119293, 277.0], [291.127411, 268.0], [333.139496, 364.0], [427.159088, 882.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 55.9843 Da; putative annotation: N/A; putative formula: CN2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF13_NEG:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346260", "EXTRACTSCAN": "24721", "SCANS": "24721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-6920000000-dd582632f991f9052829"}, "peaks": [[56.385399, 145.0], [71.013298, 999.0], [85.0289, 166.0], [87.007797, 144.0], [89.023804, 954.0], [101.023697, 331.0], [111.625099, 153.0], [113.023598, 348.0], [114.2314, 149.0], [126.582298, 171.0], [130.086197, 197.0], [143.033707, 211.0], [152.501907, 149.0], [173.472504, 441.0], [174.991104, 421.0], [178.553101, 170.0], [179.054504, 217.0], [187.107407, 304.0], [205.266693, 196.0], [206.743805, 165.0], [217.001495, 287.0], [217.028503, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 212.008 Da; putative annotation: N/A; putative formula: C8H8N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:1277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346261", "EXTRACTSCAN": "24722", "SCANS": "24722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-1910000000-249df37b106197b8dac8"}, "peaks": [[68.9086, 119.0], [71.012398, 356.0], [72.991798, 128.0], [73.143898, 56.0], [77.747101, 49.0], [81.660103, 67.0], [86.718597, 53.0], [89.023003, 214.0], [101.022797, 127.0], [108.5261, 58.0], [111.007103, 109.0], [113.023003, 738.0], [115.919197, 111.0], [116.927101, 211.0], [129.018295, 465.0], [142.942795, 999.0], [143.034195, 100.0], [145.630997, 54.0], [147.376907, 49.0], [148.825607, 50.0], [153.0578, 53.0], [161.044296, 777.0], [174.932693, 769.0], [186.882202, 283.0], [197.020706, 68.0], [205.526901, 52.0], [219.049805, 690.0], [372.865601, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 242.0425 Da; putative annotation: N/A; putative formula: C10H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346262", "EXTRACTSCAN": "24723", "SCANS": "24723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-4910000000-c6f9a4e054c940ca3045"}, "peaks": [[55.018101, 77.0], [57.033699, 92.0], [59.013, 226.0], [69.033897, 93.0], [71.0131, 361.0], [72.9925, 252.0], [73.0289, 133.0], [75.008102, 130.0], [83.013397, 97.0], [85.028999, 135.0], [87.008202, 456.0], [93.034203, 72.0], [95.013702, 127.0], [97.029404, 85.0], [99.0084, 201.0], [101.0242, 229.0], [103.003502, 80.0], [109.029503, 134.0], [111.008698, 207.0], [112.988098, 119.0], [113.024498, 194.0], [115.003601, 422.0], [123.008698, 113.0], [125.024002, 185.0], [127.0037, 152.0], [127.039902, 92.0], [129.019394, 104.0], [135.029999, 137.0], [137.024902, 94.0], [139.003998, 72.0], [139.039703, 94.0], [141.018906, 201.0], [142.998398, 180.0], [145.014099, 77.0], [153.019501, 133.0], [167.035599, 79.0], [169.014297, 131.0], [171.0298, 496.0], [173.008896, 88.0], [175.024796, 999.0], [181.014603, 88.0], [183.0298, 232.0], [187.025208, 120.0], [201.040604, 353.0], [213.040298, 112.0], [243.0513, 125.0], [261.061493, 337.0], [273.025909, 110.0], [315.0354, 116.0], [435.077087, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 105.0416 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_54_EMR_04_32_GS_Hilic_neg-EMR_04_32_GS:scan:1719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346263", "EXTRACTSCAN": "24724", "SCANS": "24724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pc3-0825149000-ef6806447c4f41d2b53b"}, "peaks": [[101.023399, 58.0], [104.031898, 310.0], [104.043098, 59.0], [161.044693, 404.0], [179.056198, 310.0], [281.091797, 388.0], [341.106903, 374.0], [383.118988, 396.0], [443.148193, 244.0], [503.165009, 584.0], [608.204773, 999.0], [608.239685, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 61.9495 Da; putative annotation: N/A; putative formula: P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_67_Top10_NEG:scan:3882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346264", "EXTRACTSCAN": "24725", "SCANS": "24725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9810000000-babc0bf7c00566fd5571"}, "peaks": [[59.0131, 129.0], [59.013302, 194.0], [59.013599, 185.0], [59.013802, 111.0], [71.013199, 180.0], [71.013496, 272.0], [71.013802, 258.0], [71.014, 159.0], [73.029099, 143.0], [73.029404, 163.0], [73.029701, 110.0], [75.008301, 145.0], [75.008598, 195.0], [75.008904, 159.0], [85.0289, 167.0], [85.029198, 268.0], [85.029602, 292.0], [85.029999, 197.0], [87.008102, 169.0], [87.008499, 290.0], [87.008797, 372.0], [87.009201, 282.0], [87.009598, 160.0], [96.959396, 214.0], [96.959801, 348.0], [96.960297, 387.0], [96.960701, 262.0], [96.961197, 133.0], [101.023697, 133.0], [101.0242, 203.0], [101.024696, 188.0], [101.0252, 117.0], [108.021202, 120.0], [108.021698, 151.0], [108.022301, 114.0], [113.024696, 118.0], [115.002899, 150.0], [115.003502, 221.0], [115.004097, 201.0], [115.0047, 124.0], [159.027298, 214.0], [159.028305, 529.0], [159.029205, 870.0], [159.030197, 999.0], [159.031097, 702.0], [159.032104, 376.0], [238.984695, 157.0], [238.986404, 249.0], [238.988205, 258.0], [238.989899, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 88.089 Da; putative annotation: N/A; putative formula: CH8N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_9NEG:scan:5595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346265", "EXTRACTSCAN": "24726", "SCANS": "24726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1490000000-a8024a25d2fbe9d4fbf2"}, "peaks": [[54.1105, 24.0], [58.770199, 23.0], [60.9795, 26.0], [63.671398, 25.0], [65.521301, 23.0], [67.501297, 25.0], [72.504997, 26.0], [73.575798, 22.0], [85.573997, 25.0], [94.418602, 24.0], [96.960503, 50.0], [112.033401, 25.0], [115.940002, 23.0], [126.495102, 24.0], [131.014496, 47.0], [149.025208, 176.0], [151.113602, 39.0], [156.445099, 27.0], [162.499207, 22.0], [175.004501, 93.0], [191.036301, 439.0], [191.144897, 35.0], [235.026703, 177.0], [235.135803, 999.0], [261.152008, 26.0], [279.126007, 565.0], [279.162506, 37.0], [279.234985, 40.0], [279.616791, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norharmane (delta mass: 42.0222 Da; putative annotation: N/A; putative formula: CH2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P74:scan:1131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346266", "EXTRACTSCAN": "24727", "SCANS": "24727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0920000000-cfc20a230ff8d00d89e3"}, "peaks": [[148.731995, 86.0], [151.183701, 82.0], [165.042999, 800.0], [165.045105, 311.0], [165.341202, 394.0], [166.0448, 826.0], [166.054993, 657.0], [167.061996, 696.0], [181.046097, 657.0], [181.065399, 497.0], [182.071701, 999.0], [182.073807, 705.0], [193.038406, 519.0], [193.053802, 640.0], [209.003998, 82.0], [209.072906, 592.0], [209.072906, 722.0], [209.077499, 199.0], [209.082108, 714.0], [209.132599, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 268.0798 Da; putative annotation: N/A; putative formula: C12H17N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346267", "EXTRACTSCAN": "24728", "SCANS": "24728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5390000000-140784ee8975adbbb308"}, "peaks": [[57.033199, 22.0], [59.012402, 95.0], [71.012398, 148.0], [72.991699, 20.0], [75.007301, 72.0], [85.028099, 152.0], [87.007401, 68.0], [89.023003, 56.0], [95.012398, 24.0], [99.007401, 41.0], [101.023003, 12.0], [103.002403, 18.0], [112.984398, 42.0], [113.023102, 256.0], [114.026299, 11.0], [117.018097, 14.0], [129.018005, 16.0], [175.023804, 14.0], [184.001007, 31.0], [207.050507, 11.0], [249.061295, 24.0], [267.072205, 999.0], [267.964111, 15.0], [268.075806, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 198.1412 Da; putative annotation: N/A; putative formula: C15H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_030:scan:3749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346268", "EXTRACTSCAN": "24729", "SCANS": "24729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9243000000-4c0bc3c98ccac85a2a98"}, "peaks": [[57.033501, 728.0], [59.012501, 999.0], [69.0336, 193.0], [72.991699, 236.0], [73.028099, 361.0], [80.915001, 391.0], [83.049004, 251.0], [85.027496, 224.0], [87.007797, 430.0], [95.048698, 234.0], [96.957901, 237.0], [97.065598, 214.0], [99.043701, 273.0], [109.064003, 331.0], [111.043297, 427.0], [121.064697, 231.0], [189.125595, 235.0], [215.143799, 247.0], [243.173599, 485.0], [245.156296, 246.0], [261.142303, 271.0], [269.192688, 407.0], [287.158386, 303.0], [287.205292, 398.0], [313.184601, 260.0], [331.188599, 707.0], [375.174988, 733.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1103.7501 Da; putative annotation: N/A; putative formula: C63H101N5O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1411.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SFG-WM_n:scan:4718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346269", "EXTRACTSCAN": "24730", "SCANS": "24730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9682000000-1e7a0d6ba3cd6055fdd1"}, "peaks": [[83.012604, 102.0], [87.002998, 85.0], [87.007896, 842.0], [89.0233, 132.0], [95.013298, 70.0], [97.028503, 77.0], [100.039299, 115.0], [101.0233, 222.0], [113.023201, 115.0], [119.033897, 82.0], [126.055397, 118.0], [142.049896, 149.0], [143.034393, 69.0], [161.043701, 84.0], [262.093811, 83.0], [290.087494, 999.0], [291.090393, 205.0], [305.039093, 234.0], [370.295593, 85.0], [675.408081, 79.0], [708.768372, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 10.0201 Da; putative annotation: N/A; putative formula: C2H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Nov_m11:scan:811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346270", "EXTRACTSCAN": "24731", "SCANS": "24731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-8900000000-6b57f19c2a0216d1dfea"}, "peaks": [[57.029499, 64.0], [57.970699, 116.0], [59.008701, 485.0], [61.9832, 42.0], [68.989799, 38.0], [69.028801, 47.0], [71.0084, 257.0], [73.024399, 837.0], [73.028099, 47.0], [74.019699, 902.0], [75.004303, 125.0], [83.010101, 58.0], [83.046303, 48.0], [85.0261, 246.0], [86.021698, 39.0], [86.991096, 110.0], [87.005997, 64.0], [88.037598, 123.0], [89.0214, 401.0], [90.025497, 706.0], [91.026497, 149.0], [95.048599, 71.0], [97.028702, 37.0], [97.065102, 493.0], [101.023499, 161.0], [102.9879, 327.0], [113.023804, 218.0], [113.059998, 171.0], [113.096199, 55.0], [114.055199, 115.0], [114.0914, 411.0], [115.075699, 215.0], [116.0494, 40.0], [116.070702, 524.0], [128.034302, 64.0], [130.086395, 50.0], [130.982803, 535.0], [131.035995, 216.0], [131.9832, 55.0], [132.0448, 131.0], [132.979996, 63.0], [157.870895, 38.0], [158.046005, 50.0], [158.081406, 999.0], [158.891907, 313.0], [159.031799, 41.0], [159.054001, 48.0], [159.065506, 700.0], [159.076706, 91.0], [159.100998, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Ala (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S2_W1:scan:2934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346271", "EXTRACTSCAN": "24732", "SCANS": "24732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-85f7dece8fa86be4387c"}, "peaks": [[70.029701, 60.0], [71.013298, 88.0], [87.057198, 999.0], [88.0411, 440.0], [113.071503, 81.0], [115.005501, 128.0], [115.093498, 92.0], [141.064301, 57.0], [159.077805, 374.0], [185.055206, 26.0], [203.066498, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 270.1624 Da; putative annotation: N/A; putative formula: C11H22N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_012:scan:3573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346272", "EXTRACTSCAN": "24733", "SCANS": "24733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9400000000-c161c8e72a62706c7273"}, "peaks": [[57.0336, 673.0], [59.012699, 999.0], [61.131401, 228.0], [72.992599, 359.0], [73.028, 590.0], [83.048897, 376.0], [85.028397, 348.0], [87.008499, 485.0], [87.385399, 188.0], [96.958702, 412.0], [99.043503, 281.0], [109.065804, 218.0], [111.044098, 322.0], [116.927597, 316.0], [121.064301, 276.0], [126.903702, 442.0], [165.090897, 217.0], [175.110596, 256.0], [178.292801, 414.0], [269.156708, 216.0], [296.421112, 194.0], [447.223785, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6H-Indolo[2,3-b]quinoline (delta mass: 90.0373 Da; putative annotation: N/A; putative formula: CH6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-1-451-4-S_IR02__038:scan:4644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346273", "EXTRACTSCAN": "24734", "SCANS": "24734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4490000000-862297dcefd5f80d82a0"}, "peaks": [[55.463299, 75.0], [55.659302, 66.0], [62.702099, 78.0], [66.563599, 82.0], [68.8983, 79.0], [74.714104, 76.0], [75.490898, 91.0], [76.006203, 88.0], [85.175003, 75.0], [104.122803, 76.0], [137.066406, 88.0], [141.065399, 266.0], [156.378693, 94.0], [163.039993, 79.0], [167.045105, 116.0], [185.055099, 117.0], [201.826706, 104.0], [204.740997, 97.0], [213.087204, 246.0], [217.082001, 999.0], [298.82251, 89.0], [304.909698, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:19_b2t2_wt:scan:827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346274", "EXTRACTSCAN": "24735", "SCANS": "24735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-1900000000-ebc363c03bac6c0ff36f"}, "peaks": [[54.312199, 39.0], [59.2645, 41.0], [66.182999, 37.0], [67.028999, 84.0], [69.839401, 49.0], [87.994797, 43.0], [88.5299, 48.0], [93.044899, 111.0], [99.250099, 56.0], [100.463402, 45.0], [102.948303, 112.0], [118.039803, 49.0], [121.040199, 63.0], [127.485199, 68.0], [134.071594, 72.0], [146.071701, 941.0], [147.042999, 112.0], [150.134995, 42.0], [156.361496, 41.0], [156.395401, 45.0], [160.051193, 90.0], [161.059601, 99.0], [162.066803, 999.0], [175.038696, 79.0], [190.061905, 487.0], [190.097794, 436.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 51.0572 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep1:scan:3297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346275", "EXTRACTSCAN": "24736", "SCANS": "24736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0090000000-f7c595d94a0fc996ffe3"}, "peaks": [[52.181801, 12.0], [77.6063, 10.0], [84.8899, 10.0], [89.530197, 11.0], [139.225006, 10.0], [156.055496, 12.0], [166.802399, 10.0], [181.102997, 45.0], [202.078598, 858.0], [203.082504, 76.0], [209.143402, 20.0], [209.154099, 999.0], [219.169601, 11.0], [252.989197, 19.0], [253.047195, 15.0], [253.088303, 22.0], [253.110001, 17.0], [253.126999, 21.0], [253.143997, 172.0], [253.180099, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 367.0303 Da; putative annotation: N/A; putative formula: C6H19N5O5P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "626.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3B:scan:4314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346276", "EXTRACTSCAN": "24737", "SCANS": "24737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-8559306000-8b37b50af84eca2afdbf"}, "peaks": [[52.496799, 56.0], [58.557899, 52.0], [62.723202, 47.0], [68.8144, 49.0], [74.663498, 49.0], [78.958801, 893.0], [92.927597, 53.0], [96.969101, 122.0], [108.030899, 47.0], [109.147697, 47.0], [131.234604, 49.0], [150.041504, 172.0], [156.974899, 59.0], [165.748703, 50.0], [173.455399, 95.0], [173.464096, 114.0], [180.906799, 146.0], [186.632507, 61.0], [206.882599, 55.0], [211.001205, 282.0], [240.927307, 78.0], [241.011703, 456.0], [294.937408, 77.0], [312.948486, 259.0], [342.960114, 469.0], [344.040009, 78.0], [362.049988, 254.0], [366.021393, 100.0], [384.03299, 239.0], [384.905914, 51.0], [445.987701, 166.0], [449.923187, 51.0], [456.846405, 51.0], [463.998413, 225.0], [501.904297, 58.0], [506.009308, 98.0], [626.051514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 11.7956 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.841000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El15644_21:scan:3563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346277", "EXTRACTSCAN": "24738", "SCANS": "24738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9800000000-5b021883adac0fdde80d"}, "peaks": [[57.0336, 45.0], [59.012798, 265.0], [61.987301, 66.0], [67.956398, 28.0], [71.012703, 275.0], [73.028397, 419.0], [81.033401, 87.0], [83.012604, 92.0], [85.028297, 463.0], [89.023102, 165.0], [97.028198, 63.0], [99.043701, 55.0], [101.023499, 44.0], [111.015404, 27.0], [120.989304, 78.0], [125.155098, 33.0], [131.033798, 350.0], [140.995895, 43.0], [160.039597, 72.0], [160.841202, 999.0], [161.044998, 294.0], [161.081497, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309362 Dicoumaroyl Spermidine (delta mass: 282.0742 Da; putative annotation: N/A; putative formula: C16H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "718.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346278", "EXTRACTSCAN": "24739", "SCANS": "24739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0034920100-06a6470262d4788289f1"}, "peaks": [[119.0495, 27.0], [137.026093, 62.0], [145.024704, 79.0], [206.039597, 59.0], [252.977295, 26.0], [281.067413, 562.0], [290.190704, 21.0], [316.161896, 656.0], [317.169312, 44.0], [436.224915, 999.0], [436.245514, 371.0], [437.240814, 35.0], [452.226288, 70.0], [472.153107, 45.0], [598.242371, 361.0], [718.305786, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 713.5721 Da; putative annotation: N/A; putative formula: C41H80NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "892.628000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:Blank_NEG_1:scan:5578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346279", "EXTRACTSCAN": "24740", "SCANS": "24740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-8971401070-0d7ef6c2b3a7141acfc1"}, "peaks": [[59.013901, 447.0], [71.013901, 291.0], [78.9589, 212.0], [89.024597, 562.0], [101.0242, 284.0], [119.0355, 280.0], [152.995804, 535.0], [171.0625, 161.0], [179.055603, 243.0], [189.0952, 150.0], [253.217102, 999.0], [254.222397, 172.0], [281.248901, 218.0], [311.750397, 132.0], [337.349487, 216.0], [438.39621, 839.0], [661.335876, 129.0], [676.588684, 171.0], [816.112915, 132.0], [856.651978, 845.0], [892.601624, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 182.0552 Da; putative annotation: N/A; putative formula: C5H6N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_89:scan:3169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346280", "EXTRACTSCAN": "24741", "SCANS": "24741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0006900000-d9bfe8c3aca761ee3004"}, "peaks": [[229.204193, 11.0], [230.960007, 16.0], [244.237595, 34.0], [253.066696, 10.0], [272.992889, 14.0], [297.272186, 33.0], [315.161407, 999.0], [335.164001, 14.0], [345.156006, 51.0], [365.183105, 37.0], [367.459686, 17.0], [374.304413, 17.0], [377.468811, 14.0], [383.325195, 50.0], [384.188385, 16.0], [387.027893, 16.0], [398.973206, 21.0], [409.292603, 26.0], [409.824097, 18.0], [411.109589, 14.0], [415.156311, 14.0], [417.221405, 51.0], [421.167114, 20.0], [423.114502, 23.0], [425.7052, 11.0], [429.112213, 496.0], [435.217102, 35.0], [438.69339, 19.0], [439.237213, 12.0], [440.184601, 17.0], [444.565613, 13.0], [447.147095, 12.0], [450.773499, 40.0], [451.346405, 16.0], [452.526398, 16.0], [453.204102, 291.0], [454.382202, 19.0], [459.194611, 45.0], [459.767792, 61.0], [460.991302, 168.0], [465.190308, 76.0], [469.930695, 19.0], [475.224487, 95.0], [479.178314, 168.0], [481.915497, 41.0], [488.196198, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 135.0266 Da; putative annotation: N/A; putative formula: C4H10NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run276:scan:1022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346281", "EXTRACTSCAN": "24742", "SCANS": "24742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-8861d01012c69d535d90"}, "peaks": [[68.837799, 21.0], [71.013901, 52.0], [84.9291, 20.0], [89.024399, 48.0], [94.175102, 22.0], [101.024498, 32.0], [108.769699, 26.0], [109.029602, 44.0], [119.035004, 40.0], [129.055695, 75.0], [138.3237, 21.0], [161.045593, 104.0], [173.4991, 68.0], [202.078796, 999.0], [202.089493, 13.0], [202.095901, 257.0], [202.100601, 153.0], [202.132996, 23.0], [215.720596, 22.0], [218.781693, 21.0], [267.576813, 20.0], [291.109009, 110.0], [306.243713, 21.0], [322.320099, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 118.0785 Da; putative annotation: N/A; putative formula: C9H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_53:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346282", "EXTRACTSCAN": "24743", "SCANS": "24743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-6920000000-a39e0d407cce1cba2b18"}, "peaks": [[57.034199, 859.0], [59.0135, 999.0], [71.050102, 268.0], [72.992798, 440.0], [73.029198, 382.0], [79.957298, 174.0], [83.049797, 364.0], [85.029404, 333.0], [87.008499, 391.0], [87.0448, 175.0], [95.050003, 245.0], [96.960197, 156.0], [97.029404, 191.0], [97.065903, 254.0], [99.044899, 348.0], [109.065498, 414.0], [111.045097, 346.0], [113.024101, 197.0], [121.0653, 212.0], [123.0812, 391.0], [125.060997, 305.0], [135.081604, 301.0], [137.096603, 318.0], [146.453003, 302.0], [146.462997, 288.0], [146.484802, 219.0], [147.080994, 195.0], [149.097702, 195.0], [151.076294, 187.0], [151.1129, 237.0], [153.091995, 221.0], [161.097595, 246.0], [161.133408, 199.0], [163.076797, 196.0], [163.113205, 342.0], [165.056305, 172.0], [165.092697, 236.0], [177.092194, 232.0], [177.128098, 218.0], [179.107407, 364.0], [179.144104, 276.0], [187.113205, 191.0], [189.092407, 172.0], [193.123703, 215.0], [205.123398, 739.0], [207.103104, 209.0], [223.134094, 529.0], [267.124786, 452.0], [311.115814, 303.0], [311.151215, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 166.0638 Da; putative annotation: N/A; putative formula: C10H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_013:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346283", "EXTRACTSCAN": "24744", "SCANS": "24744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9800000000-b7d37a95308fb4e3b804"}, "peaks": [[55.033199, 316.0], [57.0336, 506.0], [59.012901, 999.0], [71.2108, 357.0], [72.992302, 913.0], [83.049797, 434.0], [85.028801, 648.0], [95.049599, 469.0], [111.043198, 523.0], [118.7351, 404.0], [130.437195, 356.0], [135.079895, 504.0], [149.061905, 563.0], [163.110397, 413.0], [165.053406, 443.0], [165.091797, 355.0], [189.089905, 635.0], [272.262085, 360.0], [313.0177, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 102.0313 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:76", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346284", "EXTRACTSCAN": "24745", "SCANS": "24745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9304000000-6cde01a4060f212eeeda"}, "peaks": [[51.521702, 21.0], [57.0331, 34.0], [59.009399, 33.0], [59.012501, 999.0], [69.033203, 30.0], [70.820297, 49.0], [71.012497, 644.0], [72.991699, 47.0], [73.028099, 63.0], [75.007401, 255.0], [83.012398, 36.0], [85.028, 149.0], [87.007401, 55.0], [89.023003, 343.0], [95.012299, 46.0], [97.027802, 28.0], [99.007202, 31.0], [101.022903, 283.0], [113.022797, 152.0], [119.033501, 187.0], [120.105301, 20.0], [129.0177, 33.0], [143.033096, 42.0], [147.064499, 30.0], [154.337601, 21.0], [161.044098, 42.0], [165.0755, 287.0], [176.882599, 25.0], [179.055099, 83.0], [239.501007, 23.0], [327.035706, 74.0], [327.091888, 644.0], [327.129486, 547.0], [327.216309, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 548.1662 Da; putative annotation: N/A; putative formula: C27H28N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_96_Top10_posneg:scan:1029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346285", "EXTRACTSCAN": "24746", "SCANS": "24746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-2900000000-2975b232f46e306a1759"}, "peaks": [[71.013298, 171.0], [71.013496, 253.0], [71.013802, 236.0], [71.014099, 145.0], [75.008598, 124.0], [85.028603, 112.0], [85.0289, 240.0], [85.029297, 378.0], [85.029701, 397.0], [85.030098, 262.0], [85.030403, 130.0], [87.008904, 111.0], [94.029602, 137.0], [94.030098, 148.0], [95.013901, 139.0], [99.008301, 127.0], [99.008797, 183.0], [99.009201, 162.0], [113.023102, 299.0], [113.023697, 624.0], [113.0242, 975.0], [113.024803, 999.0], [113.025398, 651.0], [113.025902, 317.0], [122.023102, 153.0], [122.023804, 358.0], [122.024399, 581.0], [122.025002, 649.0], [122.025703, 448.0], [122.026299, 236.0], [165.040207, 127.0], [165.041199, 400.0], [165.042206, 703.0], [165.043198, 944.0], [165.044205, 762.0], [165.045197, 451.0], [165.046204, 161.0], [175.023697, 195.0], [175.024796, 264.0], [175.025894, 215.0], [175.026993, 128.0], [180.064606, 186.0], [180.065704, 320.0], [180.066895, 415.0], [180.067993, 321.0], [180.069199, 187.0], [356.09491, 199.0], [356.098114, 308.0], [356.101288, 301.0], [356.104492, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 1227.624 Da; putative annotation: N/A; putative formula: C69H97N9O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1408.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_RC9_01_8272:scan:545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346286", "EXTRACTSCAN": "24747", "SCANS": "24747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2920500000-25fd798d574ab3d21a34"}, "peaks": [[71.015404, 52.0], [72.994904, 28.0], [83.013702, 28.0], [85.029297, 75.0], [87.008499, 35.0], [87.049103, 24.0], [89.024902, 123.0], [95.013901, 117.0], [96.994499, 55.0], [99.008202, 112.0], [99.0466, 115.0], [101.023804, 198.0], [111.009598, 26.0], [112.017197, 70.0], [113.023903, 525.0], [115.040703, 147.0], [119.034203, 212.0], [125.023804, 34.0], [129.020294, 41.0], [131.035294, 226.0], [139.001907, 60.0], [143.035202, 230.0], [144.038895, 54.0], [147.080505, 410.0], [157.015198, 84.0], [161.0448, 74.0], [163.061996, 208.0], [165.093994, 69.0], [179.054596, 25.0], [205.070694, 555.0], [206.070206, 43.0], [233.069, 29.0], [247.083206, 59.0], [301.057892, 26.0], [325.120209, 35.0], [383.122192, 39.0], [469.332397, 25.0], [471.343414, 30.0], [489.356812, 51.0], [531.366394, 39.0], [567.357971, 47.0], [585.40332, 28.0], [603.391418, 23.0], [611.398682, 32.0], [613.428223, 40.0], [747.444519, 22.0], [1227.626709, 39.0], [1228.655273, 34.0], [1407.696533, 999.0], [1408.703125, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Cysteine-glutathione disulfide (delta mass: 57.0219 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:7469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346287", "EXTRACTSCAN": "24748", "SCANS": "24748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9500000000-9c1e8f607b4c584edfa7"}, "peaks": [[58.029099, 217.0], [58.029301, 356.0], [58.029499, 415.0], [58.029701, 290.0], [58.0299, 150.0], [74.023598, 101.0], [74.023903, 360.0], [74.0242, 686.0], [74.024498, 999.0], [74.024803, 899.0], [74.025101, 554.0], [74.025398, 239.0], [82.029297, 120.0], [82.029602, 186.0], [82.029999, 176.0], [82.030296, 106.0], [86.0243, 126.0], [86.024696, 204.0], [86.025101, 212.0], [86.025398, 139.0], [87.055603, 168.0], [87.056, 293.0], [87.056396, 371.0], [87.056801, 279.0], [87.057198, 160.0], [97.039597, 99.0], [97.0401, 176.0], [97.040604, 237.0], [97.041, 189.0], [97.041496, 109.0], [99.055901, 183.0], [99.056396, 252.0], [99.0569, 207.0], [99.057297, 122.0], [128.033798, 296.0], [128.034393, 585.0], [128.035095, 881.0], [128.035797, 837.0], [128.036499, 525.0], [128.037201, 237.0], [143.044495, 228.0], [143.045303, 413.0], [143.046097, 568.0], [143.046906, 465.0], [143.047699, 274.0], [143.048492, 99.0], [160.005997, 106.0], [160.006897, 180.0], [160.007904, 206.0], [160.008896, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 420.1797 Da; putative annotation: N/A; putative formula: C23H24N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346288", "EXTRACTSCAN": "24749", "SCANS": "24749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-6900000000-78427ff1374dc414ff68"}, "peaks": [[57.033501, 253.0], [59.012798, 692.0], [69.033501, 334.0], [71.012802, 543.0], [72.992104, 897.0], [73.028603, 999.0], [75.007698, 494.0], [81.033401, 290.0], [83.0131, 329.0], [83.049301, 231.0], [85.028603, 727.0], [87.007599, 681.0], [87.044098, 241.0], [93.033501, 290.0], [95.049004, 296.0], [97.028397, 635.0], [99.007599, 375.0], [99.044098, 499.0], [101.0233, 552.0], [107.0494, 390.0], [109.028297, 424.0], [111.007797, 247.0], [111.043999, 447.0], [112.983902, 246.0], [113.022797, 246.0], [115.038498, 351.0], [115.919601, 483.0], [116.927101, 881.0], [123.043701, 518.0], [125.023201, 646.0], [125.0597, 354.0], [127.038696, 345.0], [131.034195, 259.0], [135.044495, 267.0], [137.023804, 254.0], [137.059692, 426.0], [139.039398, 337.0], [149.059799, 428.0], [151.0392, 322.0], [153.055206, 378.0], [160.841599, 895.0], [162.837708, 470.0], [163.075806, 248.0], [165.054596, 255.0], [175.075195, 363.0], [179.070908, 437.0], [189.091599, 273.0], [222.2099, 294.0], [222.235794, 622.0], [569.228394, 799.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 41.0259 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P6_A1-A12_NEG:scan:3117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346289", "EXTRACTSCAN": "24750", "SCANS": "24750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac3-0900000000-b63d9098482588d2e838"}, "peaks": [[53.414299, 34.0], [77.479202, 50.0], [77.547302, 33.0], [79.4347, 37.0], [80.4067, 35.0], [98.220001, 38.0], [100.303101, 37.0], [116.050598, 35.0], [130.065399, 282.0], [131.037003, 387.0], [144.0448, 999.0], [145.048401, 63.0], [146.594894, 51.0], [150.362503, 40.0], [157.052505, 359.0], [158.060501, 839.0], [173.517303, 166.0], [173.526306, 585.0], [177.287003, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 105.0102 Da; putative annotation: N/A; putative formula: CH4N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98LM_GW-9591-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run279:scan:1440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346290", "EXTRACTSCAN": "24751", "SCANS": "24751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9b-8920000000-52e79cc1b97d7a63b26e"}, "peaks": [[59.013699, 887.0], [59.015598, 68.0], [59.016399, 31.0], [71.013802, 339.0], [71.016098, 20.0], [71.017303, 11.0], [72.993103, 16.0], [73.029503, 15.0], [83.014, 14.0], [85.029404, 100.0], [87.008698, 18.0], [89.024399, 441.0], [89.027802, 20.0], [95.013802, 41.0], [96.960098, 60.0], [101.024399, 217.0], [109.029503, 13.0], [113.024498, 195.0], [118.942101, 143.0], [119.035004, 236.0], [119.0401, 11.0], [119.0504, 28.0], [121.0298, 17.0], [131.035004, 32.0], [136.952698, 22.0], [143.035004, 28.0], [145.029495, 25.0], [146.033096, 15.0], [147.045197, 999.0], [147.052094, 26.0], [147.055206, 16.0], [149.045593, 24.0], [161.045502, 34.0], [165.055695, 98.0], [173.503693, 32.0], [179.056198, 58.0], [202.078796, 322.0], [202.095901, 95.0], [202.1008, 37.0], [267.030914, 57.0], [281.125, 11.0], [289.072296, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 135.0777 Da; putative annotation: N/A; putative formula: C7H9N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-rf:scan:4440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346291", "EXTRACTSCAN": "24752", "SCANS": "24752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7l-2950000000-12656b88eb518b2de5f0"}, "peaks": [[57.033199, 428.0], [59.010399, 428.0], [61.982399, 500.0], [71.006798, 428.0], [85.028603, 500.0], [87.004601, 428.0], [92.982101, 428.0], [96.9758, 428.0], [106.035599, 999.0], [107.040901, 999.0], [108.046501, 428.0], [109.062698, 428.0], [113.021202, 428.0], [115.042702, 428.0], [116.9925, 500.0], [123.039703, 428.0], [125.029099, 428.0], [127.040802, 428.0], [134.068802, 999.0], [135.668304, 428.0], [137.951599, 428.0], [140.016098, 500.0], [145.018997, 500.0], [147.011002, 428.0], [153.080902, 428.0], [157.009506, 428.0], [162.054199, 500.0], [169.121399, 428.0], [171.073395, 500.0], [178.015503, 428.0], [181.121002, 500.0], [189.121201, 428.0], [194.995193, 428.0], [197.112595, 500.0], [199.066895, 428.0], [205.086197, 428.0], [211.129807, 428.0], [214.996704, 428.0], [223.133804, 500.0], [225.143204, 428.0], [227.193405, 999.0], [241.101501, 500.0], [242.128296, 428.0], [243.130905, 999.0], [251.012695, 428.0], [257.044891, 428.0], [266.999603, 428.0], [269.111908, 500.0], [269.227203, 428.0], [287.157196, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 148.0313 Da; putative annotation: N/A; putative formula: C12H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C5:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346292", "EXTRACTSCAN": "24753", "SCANS": "24753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6944000000-beea07b4ac06f3f32a1b"}, "peaks": [[57.033798, 147.0], [59.0131, 796.0], [71.013199, 529.0], [73.0289, 207.0], [75.008003, 121.0], [83.013397, 184.0], [83.050003, 135.0], [85.0289, 345.0], [87.008301, 137.0], [87.044701, 216.0], [95.049698, 118.0], [97.029404, 142.0], [99.044998, 219.0], [101.023598, 155.0], [101.060699, 142.0], [111.009003, 105.0], [111.081596, 244.0], [112.016502, 154.0], [113.024002, 485.0], [115.040199, 223.0], [115.076302, 219.0], [125.0243, 217.0], [125.060799, 220.0], [125.097504, 247.0], [127.076302, 211.0], [129.092896, 121.0], [139.076706, 202.0], [153.093094, 117.0], [155.108002, 111.0], [157.086594, 106.0], [171.103195, 265.0], [173.081604, 581.0], [187.097595, 722.0], [201.077393, 107.0], [201.113693, 385.0], [203.092804, 110.0], [209.119705, 138.0], [211.076599, 214.0], [217.108597, 139.0], [227.129807, 153.0], [239.071106, 208.0], [257.081787, 176.0], [269.081696, 570.0], [271.098511, 115.0], [299.093292, 353.0], [329.102386, 130.0], [359.113312, 999.0], [359.162292, 110.0], [359.169708, 112.0], [359.207611, 872.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 479.1772 Da; putative annotation: N/A; putative formula: C20H29N7O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:6695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346293", "EXTRACTSCAN": "24754", "SCANS": "24754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9540000000-9f3c856ae58009687839"}, "peaks": [[59.013599, 503.0], [68.350601, 49.0], [69.594597, 42.0], [71.013802, 300.0], [73.028999, 68.0], [78.953796, 62.0], [78.9589, 999.0], [83.013603, 49.0], [89.0242, 74.0], [96.031097, 47.0], [97.029297, 114.0], [101.024002, 215.0], [143.034103, 131.0], [152.995102, 83.0], [161.045303, 526.0], [168.042603, 147.0], [179.055206, 209.0], [217.268402, 106.0], [217.2892, 56.0], [221.066696, 172.0], [242.0793, 737.0], [250.615601, 47.0], [263.077393, 83.0], [274.19989, 46.0], [304.884399, 64.0], [315.351501, 55.0], [471.521912, 49.0], [606.776917, 53.0], [625.811584, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3'-monophosphate (delta mass: 79.9706 Da; putative annotation: N/A; putative formula: C4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF12-11132018-2:scan:400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346294", "EXTRACTSCAN": "24755", "SCANS": "24755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6987300000-56d14205783b5093ab36"}, "peaks": [[78.958603, 999.0], [79.482597, 192.0], [86.117302, 192.0], [96.953903, 192.0], [107.036201, 192.0], [124.043999, 192.0], [124.900803, 192.0], [129.804092, 192.0], [134.047302, 384.0], [136.820404, 192.0], [150.974899, 192.0], [158.929306, 384.0], [199.974106, 192.0], [214.000198, 192.0], [233.856903, 192.0], [243.073395, 192.0], [255.843796, 192.0], [272.956512, 192.0], [283.788086, 192.0], [286.7901, 192.0], [287.874115, 192.0], [290.969788, 192.0], [298.828888, 192.0], [301.879791, 192.0], [310.816589, 192.0], [328.047485, 192.0], [337.200104, 192.0], [344.350891, 192.0], [346.058289, 192.0], [351.965912, 192.0], [361.843994, 192.0], [369.209412, 192.0], [408.021515, 192.0], [425.583893, 192.0], [426.032501, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 84.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346295", "EXTRACTSCAN": "24756", "SCANS": "24756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1910000000-42dc4b6cd618d9dd3942"}, "peaks": [[59.012402, 25.0], [71.238197, 10.0], [79.955803, 287.0], [79.960297, 20.0], [80.9636, 64.0], [81.951698, 18.0], [83.012299, 28.0], [85.999603, 14.0], [96.958603, 90.0], [99.007202, 10.0], [115.038597, 13.0], [117.054298, 40.0], [121.027802, 46.0], [127.892502, 10.0], [134.059692, 163.0], [135.062607, 20.0], [150.031097, 687.0], [150.055099, 45.0], [151.035797, 56.0], [153.054398, 39.0], [154.025803, 20.0], [163.026505, 39.0], [165.043396, 13.0], [165.054703, 375.0], [166.057693, 28.0], [168.041794, 66.0], [174.6716, 11.0], [176.0345, 50.0], [178.050003, 999.0], [179.053406, 114.0], [182.057297, 23.0], [183.065399, 184.0], [184.067993, 19.0], [189.039505, 49.0], [197.0103, 12.0], [197.081207, 35.0], [203.0009, 24.0], [240.329605, 11.0], [248.095596, 14.0], [258.00769, 350.0], [259.009094, 49.0], [260.003906, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 120.0426 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346296", "EXTRACTSCAN": "24757", "SCANS": "24757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-3901000000-130acfed3e9dfbcd610e"}, "peaks": [[59.013599, 106.0], [68.4804, 82.0], [71.013802, 121.0], [81.562798, 68.0], [85.029297, 73.0], [88.3302, 64.0], [89.0243, 127.0], [96.960197, 389.0], [100.959396, 68.0], [113.024399, 764.0], [131.034897, 111.0], [149.045197, 490.0], [160.113297, 89.0], [166.606094, 79.0], [174.803696, 92.0], [180.595596, 84.0], [191.056107, 999.0], [198.179001, 91.0], [311.006714, 216.0], [311.098999, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-6-carbonitrile (delta mass: 30.0318 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I46:scan:667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346297", "EXTRACTSCAN": "24758", "SCANS": "24758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-280d9ce22fef62067b80"}, "peaks": [[65.015999, 72.0], [83.026802, 40.0], [96.961899, 29.0], [116.049103, 64.0], [127.051003, 467.0], [141.046204, 999.0], [143.060501, 336.0], [144.043793, 178.0], [171.053299, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 27.9956 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P64:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346298", "EXTRACTSCAN": "24759", "SCANS": "24759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0900000000-2f7cb2fd6cedf3857a83"}, "peaks": [[123.037804, 730.0], [150.5513, 96.0], [164.078796, 903.0], [165.053101, 875.0], [165.666107, 276.0], [180.074493, 827.0], [180.074493, 999.0], [196.067993, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 190.0371 Da; putative annotation: N/A; putative formula: C11H11O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0070_MX746106_negBA_19-019:scan:955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346299", "EXTRACTSCAN": "24760", "SCANS": "24760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-0827950000-fbd95ee9205e16639f98"}, "peaks": [[59.013401, 73.0], [61.9856, 37.0], [73.026199, 30.0], [89.021301, 34.0], [97.025803, 70.0], [119.034599, 52.0], [125.018097, 450.0], [127.037903, 80.0], [143.0242, 142.0], [143.040695, 340.0], [155.031296, 89.0], [161.039398, 999.0], [179.049606, 507.0], [221.060196, 387.0], [263.076813, 39.0], [275.080688, 79.0], [287.081207, 121.0], [298.143311, 41.0], [305.083191, 747.0], [323.081909, 43.0], [323.103302, 385.0], [341.101196, 263.0], [347.094696, 354.0], [389.09729, 188.0], [389.112915, 141.0], [407.104401, 168.0], [407.123291, 144.0], [408.177399, 144.0], [416.23111, 194.0], [425.114014, 196.0], [452.171997, 253.0], [466.173798, 51.0], [467.127106, 514.0], [467.151611, 257.0], [469.178497, 309.0], [485.126312, 262.0], [485.136414, 209.0], [513.230774, 619.0], [531.22168, 657.0], [531.244995, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 262.0449 Da; putative annotation: N/A; putative formula: C9H6N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T3_neg_2:scan:2495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346300", "EXTRACTSCAN": "24761", "SCANS": "24761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0036-9720100000-c92e3a5387a05daab238"}, "peaks": [[57.033501, 64.0], [59.012901, 151.0], [61.893799, 46.0], [63.961498, 49.0], [71.012802, 54.0], [71.0494, 51.0], [72.991898, 78.0], [73.028503, 136.0], [75.008102, 70.0], [78.9179, 165.0], [79.956398, 399.0], [80.915901, 93.0], [80.964104, 577.0], [83.049301, 77.0], [85.028297, 111.0], [87.007698, 116.0], [87.0438, 47.0], [96.959099, 284.0], [97.028603, 54.0], [99.043999, 60.0], [109.064796, 66.0], [111.043999, 59.0], [116.927902, 47.0], [123.043198, 54.0], [123.081299, 60.0], [125.060097, 49.0], [126.904099, 53.0], [129.055496, 50.0], [135.0811, 51.0], [137.060501, 56.0], [139.039398, 49.0], [139.075699, 65.0], [151.075607, 73.0], [153.014801, 139.0], [153.091293, 56.0], [155.070206, 48.0], [173.021606, 231.0], [191.054504, 999.0], [197.020996, 66.0], [205.034607, 85.0], [219.1371, 44.0], [220.126495, 181.0], [233.065903, 382.0], [381.240509, 69.0], [385.166199, 87.0], [389.087097, 107.0], [409.214111, 50.0], [435.26709, 59.0], [453.002014, 198.0], [453.153107, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 958.5149 Da; putative annotation: N/A; putative formula: C59H75O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1137.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346301", "EXTRACTSCAN": "24762", "SCANS": "24762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-7920000004-7c0ece4eccc7408960e1"}, "peaks": [[79.171303, 152.0], [85.028603, 368.0], [89.0233, 658.0], [95.012703, 246.0], [101.023499, 390.0], [113.023399, 753.0], [143.033707, 255.0], [161.044693, 458.0], [165.014297, 181.0], [225.139893, 276.0], [225.161804, 195.0], [231.318893, 162.0], [341.268402, 174.0], [697.043884, 172.0], [929.519104, 999.0], [1091.552979, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 300.1367 Da; putative annotation: N/A; putative formula: C11H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ66_neg_1:scan:2361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346302", "EXTRACTSCAN": "24763", "SCANS": "24763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9810120000-26399a21f4b9b6b29684"}, "peaks": [[57.0336, 285.0], [59.012901, 486.0], [69.0336, 235.0], [71.012901, 207.0], [71.049202, 167.0], [72.992104, 413.0], [73.028397, 421.0], [79.956299, 172.0], [83.049202, 166.0], [85.028503, 320.0], [87.007797, 413.0], [87.044197, 196.0], [95.049301, 138.0], [96.959099, 366.0], [97.028702, 188.0], [97.064697, 139.0], [99.0438, 160.0], [101.023697, 161.0], [107.0495, 123.0], [109.065002, 254.0], [111.044098, 247.0], [113.023399, 148.0], [113.059898, 136.0], [116.927803, 288.0], [121.064499, 210.0], [123.044403, 175.0], [123.080902, 246.0], [125.023804, 206.0], [125.0597, 223.0], [126.904198, 159.0], [134.501801, 120.0], [135.080505, 117.0], [137.059998, 171.0], [137.095901, 132.0], [139.076202, 159.0], [145.065094, 177.0], [149.060699, 133.0], [149.096405, 122.0], [151.075806, 194.0], [153.0905, 157.0], [161.097397, 130.0], [165.091507, 117.0], [191.107101, 142.0], [219.053299, 607.0], [299.201111, 176.0], [303.160614, 257.0], [449.222809, 196.0], [493.226715, 411.0], [519.200684, 217.0], [537.22113, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 248.0691 Da; putative annotation: N/A; putative formula: C6H12N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_066:scan:1646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346303", "EXTRACTSCAN": "24764", "SCANS": "24764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-6920000000-869559cf6c362c95ec11"}, "peaks": [[57.0336, 563.0], [59.012699, 986.0], [69.879501, 217.0], [71.012703, 360.0], [72.991699, 999.0], [73.028603, 424.0], [75.0084, 244.0], [83.0494, 307.0], [85.028099, 517.0], [87.007401, 709.0], [87.343697, 205.0], [97.027702, 248.0], [99.007401, 265.0], [99.043999, 262.0], [107.048401, 227.0], [109.063797, 307.0], [111.043098, 329.0], [113.023399, 441.0], [115.0383, 430.0], [116.926804, 433.0], [121.063599, 265.0], [123.043602, 269.0], [123.080597, 341.0], [124.038002, 284.0], [125.059502, 304.0], [135.080093, 255.0], [137.059601, 267.0], [139.037598, 314.0], [147.080704, 266.0], [149.320206, 199.0], [151.075104, 206.0], [161.060501, 243.0], [161.095093, 292.0], [163.0755, 207.0], [173.095596, 250.0], [175.076706, 277.0], [175.109299, 307.0], [177.090607, 277.0], [187.075394, 329.0], [187.110901, 975.0], [189.092407, 283.0], [203.104599, 325.0], [205.121506, 502.0], [213.126801, 435.0], [231.095795, 261.0], [231.141403, 309.0], [265.066498, 205.0], [275.127686, 213.0], [319.124512, 309.0], [337.130493, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 205.0378 Da; putative annotation: N/A; putative formula: C10H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:CSF_Frag_neg_NEG:scan:1617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346304", "EXTRACTSCAN": "24765", "SCANS": "24765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-8900000000-22a179d6d2df05191d2c"}, "peaks": [[61.987099, 61.0], [61.987301, 174.0], [61.987598, 468.0], [61.987801, 789.0], [61.987999, 999.0], [61.9883, 756.0], [61.988499, 432.0], [61.988701, 123.0], [68.994904, 42.0], [68.995201, 77.0], [68.995399, 108.0], [68.995697, 91.0], [68.996002, 54.0], [74.024399, 59.0], [74.024696, 67.0], [93.033699, 78.0], [93.034203, 151.0], [93.034599, 223.0], [93.035004, 200.0], [93.0354, 121.0], [93.035896, 49.0], [107.049599, 61.0], [107.050102, 98.0], [107.050598, 104.0], [107.051102, 72.0], [132.044205, 39.0], [132.044907, 80.0], [132.045593, 116.0], [132.046402, 99.0], [132.047104, 59.0], [134.058502, 38.0], [134.059204, 157.0], [134.059998, 434.0], [134.060699, 729.0], [134.061401, 886.0], [134.062195, 650.0], [134.062897, 365.0], [134.063705, 117.0], [162.837997, 80.0], [162.838898, 130.0], [162.839905, 141.0], [162.840897, 96.0], [162.841904, 49.0], [177.902893, 44.0], [177.904007, 41.0], [178.049301, 74.0], [178.050507, 124.0], [178.051605, 147.0], [178.052704, 103.0], [178.053802, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 645.64 Da; putative annotation: N/A; putative formula: C43H83NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "986.749000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SPC-WM_n:scan:7031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346305", "EXTRACTSCAN": "24766", "SCANS": "24766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wti-3901000000-7b6203f3122aad5fb2e3"}, "peaks": [[85.028999, 203.0], [89.023598, 999.0], [100.932999, 268.0], [101.023598, 755.0], [113.023697, 642.0], [115.919998, 378.0], [119.034302, 299.0], [121.115097, 185.0], [141.285599, 235.0], [158.974396, 249.0], [174.955597, 574.0], [305.03299, 388.0], [342.19101, 195.0], [498.857086, 250.0], [662.64447, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 209.0685 Da; putative annotation: N/A; putative formula: C10H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:2312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346306", "EXTRACTSCAN": "24767", "SCANS": "24767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-2920000000-cef87167519daa7714c9"}, "peaks": [[53.062401, 27.0], [56.189499, 25.0], [57.419998, 31.0], [57.608501, 34.0], [66.0336, 68.0], [72.007797, 123.0], [76.884697, 27.0], [80.048798, 41.0], [82.237701, 27.0], [94.028603, 291.0], [94.034103, 50.0], [99.288002, 27.0], [101.267998, 33.0], [107.036499, 41.0], [108.044098, 392.0], [120.0439, 105.0], [124.039597, 31.0], [134.059906, 394.0], [136.038803, 53.0], [138.054398, 173.0], [147.044006, 247.0], [152.070801, 167.0], [164.070496, 999.0], [166.049606, 42.0], [168.065903, 126.0], [196.059998, 38.0], [208.060699, 671.0], [208.079102, 55.0], [262.351715, 32.0], [299.139587, 155.0], [373.140106, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01852 3,4-Dihydroxy-L-phenylalanine (delta mass: 44.0085 Da; putative annotation: N/A; putative formula: C2H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081288:EcoliB2_Nissle1917_SN_cT10_NEG:scan:3539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346307", "EXTRACTSCAN": "24768", "SCANS": "24768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-1ee343ea9ebe2d0fe895"}, "peaks": [[108.019699, 182.0], [108.020798, 301.0], [108.021896, 352.0], [108.022903, 248.0], [108.024002, 129.0], [109.026604, 196.0], [109.027603, 510.0], [109.028702, 853.0], [109.0298, 992.0], [109.030899, 685.0], [109.031998, 349.0], [113.033302, 225.0], [113.0345, 380.0], [113.035599, 486.0], [113.036797, 377.0], [113.037903, 216.0], [114.017502, 223.0], [114.0187, 384.0], [114.019798, 463.0], [114.021004, 328.0], [114.022102, 170.0], [125.043297, 181.0], [125.044601, 489.0], [125.045898, 825.0], [125.047203, 999.0], [125.048599, 722.0], [125.049896, 393.0], [126.030296, 126.0], [131.043106, 137.0], [131.044601, 246.0], [131.046005, 330.0], [131.047394, 264.0], [131.048798, 151.0], [153.017303, 154.0], [153.019104, 174.0], [153.020905, 144.0], [166.048096, 118.0], [166.050201, 159.0], [166.0522, 148.0], [178.045395, 268.0], [178.047699, 573.0], [178.049896, 884.0], [178.0522, 840.0], [178.054398, 522.0], [178.056702, 228.0], [196.058304, 115.0], [196.060898, 143.0], [196.063507, 132.0], [240.049393, 143.0], [240.052994, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 454.2548 Da; putative annotation: N/A; putative formula: C20H44N2O3P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:4871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346308", "EXTRACTSCAN": "24769", "SCANS": "24769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9200000000-024d629f2d901bf7e5ad"}, "peaks": [[57.033798, 241.0], [57.034199, 396.0], [57.034599, 472.0], [57.035, 344.0], [59.012699, 242.0], [59.013199, 498.0], [59.013599, 770.0], [59.014, 790.0], [59.0144, 510.0], [59.0149, 240.0], [61.9874, 272.0], [61.9879, 461.0], [61.9883, 597.0], [61.9888, 475.0], [61.9893, 277.0], [73.028702, 247.0], [73.029297, 314.0], [73.0299, 237.0], [85.029099, 268.0], [87.006897, 350.0], [87.007599, 675.0], [87.0084, 999.0], [87.009201, 917.0], [87.009903, 560.0], [87.010696, 232.0], [89.023903, 261.0], [89.024696, 246.0], [97.064003, 251.0], [97.064903, 413.0], [97.065903, 469.0], [97.066803, 328.0], [99.0439, 345.0], [99.0448, 500.0], [99.045799, 445.0], [99.0467, 267.0], [113.059799, 333.0], [113.060997, 371.0], [113.062103, 255.0], [116.926697, 291.0], [116.927902, 431.0], [116.9291, 408.0], [116.930298, 253.0], [127.038902, 318.0], [127.040199, 321.0], [143.068802, 245.0], [143.070404, 350.0], [143.072006, 303.0], [145.049698, 229.0], [173.044296, 292.0], [173.046402, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 134.0737 Da; putative annotation: N/A; putative formula: C2H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S26_neg_1:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346309", "EXTRACTSCAN": "24770", "SCANS": "24770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5933000000-868d0f113f424418119c"}, "peaks": [[57.0336, 187.0], [59.012798, 377.0], [71.012901, 240.0], [72.992104, 205.0], [73.028397, 188.0], [75.0075, 128.0], [83.049202, 195.0], [85.028603, 252.0], [87.007599, 252.0], [89.023399, 119.0], [95.049004, 120.0], [97.028603, 138.0], [99.043999, 267.0], [101.0233, 119.0], [109.064598, 127.0], [111.044098, 176.0], [113.0597, 123.0], [121.064796, 193.0], [123.043999, 182.0], [125.059799, 264.0], [127.039597, 141.0], [137.060394, 342.0], [139.0392, 155.0], [149.060303, 193.0], [151.075806, 256.0], [153.054901, 208.0], [163.076096, 199.0], [165.055099, 156.0], [165.090897, 189.0], [175.076096, 149.0], [177.0923, 174.0], [179.070999, 145.0], [189.091095, 170.0], [191.071503, 238.0], [191.107895, 126.0], [193.086502, 257.0], [205.084793, 116.0], [207.1026, 125.0], [209.081894, 166.0], [219.673798, 226.0], [219.698502, 172.0], [233.118805, 163.0], [251.0914, 206.0], [267.124603, 156.0], [269.135803, 113.0], [295.118713, 194.0], [295.1539, 117.0], [313.091003, 611.0], [313.128998, 999.0], [313.167206, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 168.0202 Da; putative annotation: N/A; putative formula: C5H5N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:1212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346310", "EXTRACTSCAN": "24771", "SCANS": "24771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-3931000000-00ad55a9aceb924b8ad2"}, "peaks": [[59.014099, 222.0], [67.623901, 18.0], [69.077103, 16.0], [71.014198, 230.0], [73.0298, 153.0], [83.014297, 57.0], [85.0299, 124.0], [87.009399, 23.0], [89.024902, 36.0], [90.677399, 19.0], [95.014397, 23.0], [99.009499, 32.0], [100.1698, 16.0], [101.024902, 406.0], [112.986099, 38.0], [113.025002, 194.0], [119.050797, 217.0], [126.989403, 48.0], [127.001404, 37.0], [133.066605, 22.0], [145.030701, 66.0], [159.030899, 32.0], [159.045898, 71.0], [161.046204, 141.0], [161.061996, 202.0], [163.041107, 58.0], [169.000397, 25.0], [185.005096, 14.0], [185.022797, 999.0], [198.876694, 23.0], [205.051605, 516.0], [227.033401, 61.0], [241.050507, 33.0], [244.881699, 32.0], [245.044403, 43.0], [249.135895, 274.0], [255.115997, 27.0], [289.114105, 84.0], [317.065399, 295.0], [317.11261, 209.0], [317.19931, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 162.1979 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:1953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346311", "EXTRACTSCAN": "24772", "SCANS": "24772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0349040000-32768aa42b009d95d1bf"}, "peaks": [[71.013397, 18.0], [85.029404, 10.0], [109.029503, 237.0], [123.044998, 18.0], [137.0242, 12.0], [159.044998, 90.0], [173.060699, 78.0], [189.055893, 79.0], [190.0634, 15.0], [191.056198, 10.0], [191.071106, 48.0], [203.070908, 34.0], [213.056198, 15.0], [240.042694, 28.0], [241.050797, 224.0], [255.066498, 145.0], [265.087585, 16.0], [267.066406, 16.0], [269.081787, 43.0], [281.082214, 25.0], [283.098297, 14.0], [295.096802, 17.0], [298.08429, 19.0], [299.092499, 190.0], [313.108398, 169.0], [327.124207, 20.0], [329.102814, 81.0], [343.118103, 40.0], [344.126495, 185.0], [359.150085, 999.0], [360.151703, 11.0], [521.205688, 28.0], [521.348572, 733.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 11.015 Da; putative annotation: N/A; putative formula: CHNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El15644_21:scan:5635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346312", "EXTRACTSCAN": "24773", "SCANS": "24773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9100000000-43ced9494b47331282c0"}, "peaks": [[57.033501, 21.0], [59.012699, 223.0], [69.0336, 12.0], [71.012703, 215.0], [72.992104, 32.0], [73.028397, 734.0], [81.033401, 53.0], [83.012802, 64.0], [85.022499, 10.0], [85.028297, 342.0], [87.007797, 31.0], [88.0252, 17.0], [88.0392, 999.0], [88.056396, 11.0], [89.0233, 118.0], [89.042297, 31.0], [97.028603, 29.0], [99.0439, 26.0], [101.023201, 56.0], [103.038902, 14.0], [113.023399, 70.0], [116.070396, 13.0], [116.927498, 23.0], [131.033798, 243.0], [133.049606, 14.0], [143.0345, 12.0], [159.028702, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 226.1726 Da; putative annotation: N/A; putative formula: C17H22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_008:scan:3861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346313", "EXTRACTSCAN": "24774", "SCANS": "24774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9421000000-34d059ef385b59e9c0d9"}, "peaks": [[57.034, 532.0], [59.012798, 999.0], [59.318802, 282.0], [72.992302, 272.0], [73.028099, 724.0], [83.0494, 288.0], [85.027702, 272.0], [87.007698, 332.0], [87.043999, 355.0], [96.959297, 487.0], [113.021797, 303.0], [121.065002, 275.0], [126.902, 340.0], [139.076004, 455.0], [175.110703, 384.0], [178.294998, 420.0], [243.174606, 354.0], [245.115494, 309.0], [269.184509, 273.0], [287.207611, 322.0], [375.215912, 524.0], [419.194, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 356.1837 Da; putative annotation: (3-(Hexopyranosyloxy)-2-((2Z)-pent-2-en-1-yl)cyclopentyl)acetic acid; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T2-3-E126_IR02_17:scan:1413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346314", "EXTRACTSCAN": "24775", "SCANS": "24775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9300000000-13a6acea40090d266475"}, "peaks": [[50.016399, 149.0], [54.916901, 153.0], [56.702599, 170.0], [59.012199, 999.0], [71.0121, 479.0], [73.027603, 198.0], [77.794601, 186.0], [83.412697, 162.0], [85.028, 376.0], [87.007202, 234.0], [89.022903, 257.0], [98.478996, 202.0], [99.567802, 179.0], [101.023003, 398.0], [104.491501, 204.0], [116.105698, 182.0], [163.060699, 266.0], [180.044693, 200.0], [180.734894, 196.0], [200.729797, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULOSE (delta mass: 286.0843 Da; putative annotation: Hesperetin dihydrochalcone; putative formula: C16H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097164_n:scan:890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346315", "EXTRACTSCAN": "24776", "SCANS": "24776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-5908100000-0f6d2638fe0ef05cb311"}, "peaks": [[59.012199, 173.0], [71.012199, 185.0], [72.374496, 42.0], [80.099998, 36.0], [85.028099, 47.0], [89.023003, 202.0], [90.0942, 38.0], [100.134399, 52.0], [101.022797, 141.0], [113.0233, 69.0], [119.033798, 44.0], [125.023499, 82.0], [137.0233, 381.0], [144.587204, 44.0], [148.967606, 46.0], [151.039307, 67.0], [161.044693, 93.0], [165.055206, 76.0], [166.026199, 65.0], [167.033493, 63.0], [244.073807, 89.0], [285.076813, 44.0], [303.087494, 999.0], [333.155487, 89.0], [465.199188, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 422.1851 Da; putative annotation: Massbank:PR309331 Diferuloyl putrescine; putative formula: C24H26N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:9804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346316", "EXTRACTSCAN": "24777", "SCANS": "24777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5920200000-75926c46bdf1f2f66a9d"}, "peaks": [[59.014099, 321.0], [63.517101, 150.0], [71.014397, 212.0], [73.030602, 143.0], [75.009003, 165.0], [85.029503, 408.0], [96.960999, 151.0], [113.024597, 999.0], [134.037796, 452.0], [135.044907, 179.0], [149.061096, 308.0], [175.025208, 450.0], [177.995407, 162.0], [182.501007, 173.0], [274.096191, 411.0], [289.11911, 320.0], [392.855103, 179.0], [439.190796, 750.0], [615.20813, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 326.1357 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:4132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346317", "EXTRACTSCAN": "24778", "SCANS": "24778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3921000000-073095e3d463ea4e69e3"}, "peaks": [[54.932499, 73.0], [58.2108, 86.0], [59.012798, 100.0], [63.643299, 79.0], [71.012802, 89.0], [73.028503, 289.0], [79.223099, 76.0], [96.959099, 99.0], [97.028297, 121.0], [101.0233, 999.0], [115.038902, 110.0], [123.334801, 82.0], [139.048004, 86.0], [143.033905, 247.0], [158.270203, 81.0], [161.044098, 429.0], [163.060501, 246.0], [205.070801, 113.0], [215.939301, 174.0], [220.274704, 84.0], [247.082108, 140.0], [303.509186, 221.0], [303.532806, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 174.1414 Da; putative annotation: N/A; putative formula: C13H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_053:scan:3635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346318", "EXTRACTSCAN": "24779", "SCANS": "24779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9311000000-c094523855aa7572726c"}, "peaks": [[52.7085, 181.0], [55.0014, 201.0], [57.034, 930.0], [59.013401, 999.0], [59.860699, 225.0], [71.049896, 414.0], [72.992401, 380.0], [73.028999, 601.0], [77.079803, 210.0], [83.050102, 244.0], [85.0289, 312.0], [85.065598, 244.0], [86.976097, 187.0], [87.007896, 205.0], [97.030197, 263.0], [99.044502, 330.0], [109.066101, 347.0], [111.0439, 241.0], [111.0802, 267.0], [123.082497, 267.0], [130.607101, 203.0], [139.108597, 222.0], [151.077103, 298.0], [160.704407, 194.0], [191.143295, 293.0], [233.195007, 284.0], [259.165985, 418.0], [321.199005, 429.0], [365.1763, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 486.1571 Da; putative annotation: N/A; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_43:scan:1937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346319", "EXTRACTSCAN": "24780", "SCANS": "24780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-0907580600-ce12280bfc4388858191"}, "peaks": [[161.043594, 586.0], [161.043594, 999.0], [179.054306, 750.0], [341.110504, 54.0], [383.114807, 765.0], [384.122986, 445.0], [385.117004, 625.0], [425.129486, 598.0], [443.137085, 760.0], [503.153503, 721.0], [545.15741, 413.0], [587.169128, 450.0], [587.180603, 593.0], [707.224487, 489.0], [708.594177, 130.0], [708.890198, 283.0], [789.125, 352.0], [789.160706, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 124.0001 Da; putative annotation: N/A; putative formula: C6H6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:3309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346320", "EXTRACTSCAN": "24781", "SCANS": "24781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0303-0930000000-e874e020abcf4080b3f8"}, "peaks": [[67.0196, 19.0], [69.036598, 15.0], [84.048401, 15.0], [94.029701, 116.0], [96.045502, 80.0], [97.031303, 13.0], [110.028801, 27.0], [111.008797, 68.0], [114.0942, 19.0], [116.073402, 44.0], [120.0849, 18.0], [123.032097, 555.0], [128.036697, 42.0], [138.093201, 63.0], [140.068405, 15.0], [140.109497, 66.0], [142.087006, 716.0], [148.0784, 36.0], [166.087296, 999.0], [173.007797, 13.0], [184.097794, 42.0], [186.077301, 199.0], [200.057907, 18.0], [200.093597, 35.0], [202.108093, 23.0], [210.076401, 797.0], [212.055206, 14.0], [228.089005, 17.0], [254.064896, 55.0], [272.0802, 86.0], [290.089386, 33.0], [290.10199, 11.0], [290.123596, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 356.1417 Da; putative annotation: N/A; putative formula: C16H26N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:10342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346321", "EXTRACTSCAN": "24782", "SCANS": "24782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6963510000-ac54d596ecdac848c99e"}, "peaks": [[51.527401, 75.0], [59.013199, 286.0], [71.013397, 116.0], [72.755501, 80.0], [72.760002, 71.0], [77.204803, 71.0], [83.049896, 207.0], [85.650803, 77.0], [89.024101, 207.0], [90.525497, 71.0], [91.912498, 159.0], [91.914902, 86.0], [98.029297, 90.0], [106.544098, 81.0], [107.033501, 71.0], [109.0299, 121.0], [121.029602, 84.0], [125.024399, 178.0], [125.153099, 71.0], [129.661407, 71.0], [133.502594, 84.0], [138.253098, 70.0], [138.456299, 75.0], [147.045593, 81.0], [147.9953, 88.0], [163.188095, 76.0], [165.055801, 149.0], [166.047195, 77.0], [169.014603, 279.0], [174.956207, 132.0], [177.054993, 81.0], [187.076706, 178.0], [195.066406, 129.0], [213.056, 342.0], [223.076401, 429.0], [225.056396, 268.0], [236.187302, 90.0], [248.151093, 81.0], [266.088898, 82.0], [283.097992, 92.0], [291.10321, 173.0], [309.113403, 462.0], [310.117706, 187.0], [354.961395, 81.0], [431.149811, 999.0], [432.153198, 352.0], [538.526001, 79.0], [545.586304, 88.0], [579.661926, 96.0], [581.202393, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 242.0949 Da; putative annotation: N/A; putative formula: C8H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346322", "EXTRACTSCAN": "24783", "SCANS": "24783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l90-9641200000-743952229e16b338b977"}, "peaks": [[57.0336, 336.0], [59.013, 496.0], [69.905701, 175.0], [70.450302, 158.0], [71.0131, 279.0], [72.992203, 594.0], [73.028603, 462.0], [75.007797, 391.0], [83.0495, 191.0], [85.022598, 165.0], [85.028603, 442.0], [87.007797, 295.0], [95.0495, 188.0], [97.028702, 258.0], [99.007698, 196.0], [101.023697, 190.0], [101.446297, 208.0], [109.028702, 200.0], [109.065399, 209.0], [111.044296, 305.0], [113.023399, 237.0], [121.065498, 247.0], [123.043999, 240.0], [125.023598, 185.0], [135.080795, 196.0], [137.059906, 189.0], [149.060501, 293.0], [151.076004, 215.0], [161.060806, 242.0], [165.056305, 202.0], [203.071594, 342.0], [203.106796, 198.0], [207.103699, 207.0], [215.108704, 285.0], [225.816406, 357.0], [243.101395, 239.0], [259.100098, 261.0], [269.121704, 232.0], [303.128296, 316.0], [331.120789, 283.0], [382.689301, 179.0], [437.074707, 263.0], [467.161011, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 274.1208 Da; putative annotation: N/A; putative formula: C16H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346323", "EXTRACTSCAN": "24784", "SCANS": "24784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mj-9830200000-0e74da70d179250916de"}, "peaks": [[57.0336, 236.0], [59.012901, 597.0], [71.012802, 231.0], [72.991997, 562.0], [73.028503, 789.0], [75.007797, 475.0], [83.012901, 265.0], [83.049202, 183.0], [85.028297, 218.0], [87.007698, 497.0], [87.044098, 190.0], [95.048798, 179.0], [97.028397, 333.0], [99.007599, 226.0], [99.044502, 372.0], [101.023399, 283.0], [109.028503, 284.0], [109.065102, 214.0], [111.007599, 222.0], [111.044197, 335.0], [113.023499, 451.0], [121.065002, 324.0], [123.0439, 330.0], [125.023903, 195.0], [125.059601, 215.0], [127.039299, 243.0], [135.080307, 254.0], [137.060196, 232.0], [147.080399, 234.0], [151.075897, 188.0], [161.059097, 198.0], [163.076004, 261.0], [165.091705, 192.0], [179.070297, 184.0], [193.087296, 225.0], [201.091797, 181.0], [205.087204, 203.0], [225.796494, 254.0], [227.108002, 241.0], [231.102997, 182.0], [245.119507, 291.0], [261.113892, 187.0], [273.115692, 253.0], [285.149994, 205.0], [329.139587, 208.0], [389.164703, 198.0], [421.194214, 274.0], [435.167297, 241.0], [449.18161, 182.0], [467.161713, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Morpholinomethyl)-1H-indole-6-carboxylic acid (delta mass: 111.0025 Da; putative annotation: N/A; putative formula: C2HN5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:3826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346324", "EXTRACTSCAN": "24785", "SCANS": "24785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0932000000-20b7215bb26de38c92c0"}, "peaks": [[82.030197, 72.0], [102.056099, 191.0], [128.0354, 999.0], [145.179703, 56.0], [146.046204, 220.0], [223.087601, 108.0], [241.092407, 505.0], [326.12561, 116.0], [370.111694, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 169.0741 Da; putative annotation: N/A; putative formula: C8H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_100787_neg:scan:1628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346325", "EXTRACTSCAN": "24786", "SCANS": "24786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-53d4f6462d68681b0fd8"}, "peaks": [[51.9174, 23.0], [59.013, 117.0], [78.260101, 72.0], [78.267502, 32.0], [93.034203, 45.0], [95.037903, 34.0], [97.016197, 32.0], [108.045303, 78.0], [118.966103, 32.0], [124.076797, 351.0], [133.515305, 28.0], [136.076706, 999.0], [167.060898, 62.0], [168.066605, 310.0], [180.066895, 119.0], [234.092194, 118.0], [261.103485, 150.0], [289.299896, 26.0], [305.151306, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3,4,9-Tetrahydro-1H-carbazole-6-carbonitrile (delta mass: 44.065 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_25_2-neg:scan:2562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346326", "EXTRACTSCAN": "24787", "SCANS": "24787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-aed97cd196ae15b65e97"}, "peaks": [[97.039703, 14.0], [157.027496, 10.0], [158.892395, 15.0], [159.903793, 19.0], [167.026306, 11.0], [177.045593, 11.0], [178.919296, 78.0], [193.086395, 24.0], [194.104401, 227.0], [195.083206, 999.0], [196.008194, 29.0], [197.020294, 14.0], [209.128906, 11.0], [211.061905, 15.0], [217.265594, 12.0], [220.959595, 224.0], [221.829697, 46.0], [222.947495, 61.0], [223.964996, 16.0], [238.274506, 14.0], [239.056503, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 249.0858 Da; putative annotation: N/A; putative formula: C10H19NO2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD1-0803-NEG:scan:2068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346327", "EXTRACTSCAN": "24788", "SCANS": "24788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0029800000-b94dfbaf572e1fbb106c"}, "peaks": [[78.958603, 40.0], [168.990799, 17.0], [210.998398, 316.0], [346.055298, 999.0], [388.082611, 76.0], [460.080505, 55.0], [460.104706, 138.0], [478.095886, 645.0], [478.114197, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curine (delta mass: 46.1047 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_12_33_EMR_04_12_JG_Ascentis_neg-EMR_04_12_JG:scan:144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346328", "EXTRACTSCAN": "24789", "SCANS": "24789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000g-0261097000-317ff0faf3d62e9b03e1"}, "peaks": [[147.055496, 191.0], [149.076004, 54.0], [175.053497, 125.0], [269.134003, 21.0], [295.121796, 238.0], [296.120392, 315.0], [297.13501, 218.0], [322.100189, 23.0], [323.110199, 113.0], [443.174286, 27.0], [544.337097, 44.0], [544.352478, 88.0], [593.262329, 999.0], [639.379578, 957.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 252.1011 Da; putative annotation: N/A; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep2:scan:2037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346329", "EXTRACTSCAN": "24790", "SCANS": "24790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05e9-9531300000-140970c34b5e3ad07f18"}, "peaks": [[57.0336, 459.0], [59.012798, 937.0], [72.992104, 758.0], [73.028503, 888.0], [75.007698, 338.0], [79.956398, 438.0], [80.964104, 999.0], [83.0494, 301.0], [85.028503, 368.0], [87.007797, 890.0], [97.065002, 237.0], [99.007896, 232.0], [101.023804, 233.0], [103.0821, 217.0], [109.064697, 209.0], [113.023598, 219.0], [115.0392, 224.0], [116.3722, 227.0], [123.080399, 285.0], [125.059898, 264.0], [129.018906, 248.0], [135.044693, 304.0], [139.039093, 234.0], [139.075302, 223.0], [149.095993, 256.0], [153.054993, 344.0], [163.076096, 309.0], [165.055206, 222.0], [177.091599, 243.0], [179.070801, 212.0], [203.107407, 264.0], [210.000107, 296.0], [210.011505, 519.0], [211.701294, 227.0], [219.065002, 224.0], [219.102295, 238.0], [244.693695, 215.0], [251.093201, 215.0], [275.30011, 246.0], [291.123505, 232.0], [303.503815, 352.0], [309.989105, 211.0], [373.247986, 224.0], [385.148285, 302.0], [427.125488, 329.0], [427.160309, 592.0], [428.12619, 471.0], [428.161804, 444.0], [429.140106, 856.0], [429.172607, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 599.4789 Da; putative annotation: N/A; putative formula: C36H57N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.503000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:5026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346330", "EXTRACTSCAN": "24791", "SCANS": "24791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9300000000-ab1d364824fb8f67a0c0"}, "peaks": [[57.033401, 79.0], [58.028801, 771.0], [58.0854, 58.0], [59.012901, 504.0], [60.877602, 64.0], [62.683102, 61.0], [67.546799, 76.0], [71.012802, 733.0], [72.992104, 135.0], [74.031898, 82.0], [74.036201, 82.0], [74.038498, 78.0], [75.007698, 259.0], [76.474297, 64.0], [77.306702, 80.0], [78.0009, 61.0], [85.028503, 515.0], [87.007698, 275.0], [89.023499, 98.0], [99.007599, 115.0], [103.074303, 95.0], [113.023499, 999.0], [116.2341, 77.0], [166.138199, 68.0], [175.024307, 76.0], [183.174194, 89.0], [270.24411, 140.0], [271.247498, 74.0], [282.200806, 79.0], [303.497009, 109.0], [304.59549, 74.0], [407.464813, 74.0], [688.502014, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 45.0207 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El15644_23:scan:5313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346331", "EXTRACTSCAN": "24792", "SCANS": "24792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9450000000-41a3ed436a9472702c03"}, "peaks": [[54.819401, 128.0], [59.0126, 320.0], [68.836403, 154.0], [71.012802, 287.0], [73.015602, 124.0], [75.803299, 147.0], [87.500504, 137.0], [89.023003, 594.0], [92.994202, 245.0], [99.924797, 209.0], [104.917099, 201.0], [121.523804, 149.0], [130.352798, 140.0], [140.996201, 253.0], [157.328094, 156.0], [179.054993, 319.0], [204.988205, 999.0], [216.624298, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 113.9942 Da; putative annotation: N/A; putative formula: C4H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_65:scan:994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346332", "EXTRACTSCAN": "24793", "SCANS": "24793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-0311900000-f4e2a92ca0a5c37bf5d2"}, "peaks": [[112.9823, 344.0], [112.985703, 424.0], [112.985703, 955.0], [112.987396, 999.0], [128.007004, 508.0], [161.0448, 474.0], [165.017303, 602.0], [179.059799, 486.0], [179.061996, 717.0], [181.012802, 513.0], [211.024597, 447.0], [229.033401, 385.0], [257.051514, 500.0], [281.088104, 522.0], [289.042694, 424.0], [328.035187, 358.0], [341.108185, 354.0], [383.127502, 464.0], [383.127502, 641.0], [384.114105, 421.0], [405.077698, 474.0], [405.077698, 508.0], [405.087311, 482.0], [405.087311, 482.0], [405.087311, 517.0], [405.093689, 411.0], [405.093689, 729.0], [405.096893, 411.0], [405.096893, 703.0], [406.069702, 522.0], [406.088898, 729.0], [406.092102, 393.0], [406.095306, 474.0], [451.092407, 474.0], [451.102509, 455.0], [451.105896, 366.0], [451.105896, 611.0], [451.105896, 818.0], [451.109314, 366.0], [451.109314, 482.0], [451.109314, 739.0], [451.115997, 698.0], [451.115997, 920.0], [451.119385, 323.0], [452.112213, 337.0], [465.114502, 390.0], [465.117889, 344.0], [465.117889, 566.0], [466.105408, 349.0], [525.135193, 332.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:5525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346333", "EXTRACTSCAN": "24794", "SCANS": "24794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9500000000-6b3691613b564748b517"}, "peaks": [[71.013496, 40.0], [79.955101, 71.0], [79.955803, 234.0], [79.956497, 405.0], [79.9571, 528.0], [79.957802, 411.0], [79.958504, 242.0], [79.959198, 85.0], [80.963303, 125.0], [80.963997, 257.0], [80.964699, 393.0], [80.965401, 379.0], [80.966103, 242.0], [80.966797, 114.0], [80.967499, 34.0], [96.956902, 79.0], [96.957802, 318.0], [96.958702, 652.0], [96.959602, 999.0], [96.960503, 970.0], [96.961403, 620.0], [96.962303, 295.0], [96.963303, 92.0], [96.964203, 36.0], [100.039497, 43.0], [100.040398, 63.0], [100.041397, 57.0], [138.966095, 118.0], [138.967697, 335.0], [138.969193, 566.0], [138.970795, 688.0], [138.972305, 506.0], [138.973907, 286.0], [138.975403, 96.0], [180.980499, 53.0], [180.982803, 56.0], [180.985107, 35.0], [198.984604, 108.0], [198.987305, 263.0], [198.989899, 431.0], [198.992599, 481.0], [198.995193, 332.0], [198.997894, 176.0], [199.000595, 56.0], [300.026093, 48.0], [300.031097, 116.0], [300.036011, 189.0], [300.040894, 210.0], [300.045807, 145.0], [300.050812, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 621.2546 Da; putative annotation: N/A; putative formula: C30H35N7O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346334", "EXTRACTSCAN": "24795", "SCANS": "24795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r29-2902000000-042cf2cde2fb7284f766"}, "peaks": [[71.012802, 199.0], [71.013397, 289.0], [71.014, 258.0], [71.014503, 158.0], [75.008102, 150.0], [75.008698, 163.0], [75.009399, 110.0], [85.027603, 131.0], [85.028397, 272.0], [85.029099, 422.0], [85.0298, 420.0], [85.030602, 271.0], [85.031303, 130.0], [87.008301, 121.0], [87.009102, 133.0], [95.013702, 123.0], [95.014603, 105.0], [99.007896, 174.0], [99.008797, 218.0], [99.009804, 163.0], [107.034897, 253.0], [107.036003, 576.0], [107.037003, 925.0], [107.038101, 999.0], [107.039101, 675.0], [107.040199, 349.0], [107.041199, 105.0], [113.0215, 253.0], [113.022697, 555.0], [113.023804, 881.0], [113.024902, 917.0], [113.0261, 607.0], [113.027199, 306.0], [150.051697, 284.0], [150.053497, 596.0], [150.055206, 929.0], [150.057007, 929.0], [150.058701, 600.0], [150.060501, 292.0], [175.021606, 220.0], [175.023804, 346.0], [175.026001, 351.0], [175.028198, 228.0], [175.030396, 112.0], [326.073914, 191.0], [326.079498, 432.0], [326.085114, 693.0], [326.090698, 746.0], [326.096313, 504.0], [326.101898, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 138.9388 Da; putative annotation: N/A; putative formula: C3H-2N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:5276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346335", "EXTRACTSCAN": "24796", "SCANS": "24796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-5900000000-2ec4f666370e707fe739"}, "peaks": [[57.033199, 78.0], [59.012501, 999.0], [59.0154, 21.0], [59.2085, 29.0], [63.960999, 31.0], [67.017403, 34.0], [67.286797, 30.0], [71.012497, 183.0], [72.9916, 86.0], [73.010399, 55.0], [73.028, 56.0], [75.007301, 166.0], [85.028198, 293.0], [87.007301, 123.0], [87.0438, 185.0], [88.773804, 31.0], [89.023003, 79.0], [91.499603, 36.0], [95.012497, 75.0], [97.028297, 92.0], [99.0075, 124.0], [101.023003, 52.0], [111.006302, 31.0], [111.018898, 67.0], [113.023003, 192.0], [115.001801, 36.0], [117.018303, 79.0], [118.289299, 31.0], [119.033699, 846.0], [121.315903, 29.0], [124.006401, 33.0], [125.023201, 295.0], [128.033997, 912.0], [128.041504, 27.0], [129.018402, 41.0], [129.037292, 49.0], [133.0495, 711.0], [141.015701, 151.0], [145.049194, 46.0], [148.061493, 44.0], [158.044998, 460.0], [161.044403, 87.0], [163.059906, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE10 (delta mass: 246.1621 Da; putative annotation: N/A; putative formula: C16H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ65_neg_1:scan:3060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346336", "EXTRACTSCAN": "24797", "SCANS": "24797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ks-9333200000-99590cf739bc684ff638"}, "peaks": [[56.831299, 253.0], [57.0336, 535.0], [59.013, 999.0], [63.690601, 220.0], [66.025497, 218.0], [69.033798, 369.0], [72.992203, 635.0], [73.028397, 345.0], [78.918198, 805.0], [79.956703, 251.0], [80.964302, 457.0], [83.049301, 264.0], [85.028297, 504.0], [87.007896, 650.0], [89.023598, 273.0], [91.040298, 220.0], [96.959099, 819.0], [97.028503, 273.0], [97.065002, 220.0], [99.044197, 357.0], [101.023499, 277.0], [109.064796, 317.0], [111.044296, 382.0], [113.022903, 275.0], [113.059998, 239.0], [123.044502, 233.0], [123.080597, 285.0], [126.903999, 459.0], [151.075806, 263.0], [155.070404, 254.0], [165.053696, 227.0], [218.714905, 783.0], [218.741592, 757.0], [245.153702, 292.0], [247.173492, 252.0], [263.166687, 252.0], [289.179993, 265.0], [289.218597, 233.0], [291.161285, 304.0], [303.159485, 485.0], [307.192688, 351.0], [315.196289, 368.0], [333.170685, 312.0], [333.208588, 427.0], [351.220001, 319.0], [377.196808, 386.0], [395.205811, 706.0], [403.172913, 283.0], [439.189209, 927.0], [439.237305, 883.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 94.2121 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DG1-3-neg:scan:4262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346337", "EXTRACTSCAN": "24798", "SCANS": "24798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7269000000-079d09f86ac2bf01f224"}, "peaks": [[58.801899, 71.0], [58.8564, 67.0], [65.208702, 68.0], [71.750603, 73.0], [78.854401, 67.0], [78.959198, 999.0], [79.997299, 66.0], [85.132797, 70.0], [92.928001, 238.0], [94.925201, 184.0], [96.922302, 77.0], [96.969704, 795.0], [96.971298, 68.0], [102.161499, 69.0], [102.9571, 92.0], [111.020302, 126.0], [120.697403, 68.0], [137.580002, 71.0], [146.983398, 93.0], [161.166397, 67.0], [177.941605, 76.0], [190.516907, 76.0], [191.761597, 71.0], [192.991104, 107.0], [193.358597, 80.0], [193.363693, 67.0], [199.407898, 66.0], [211.001404, 216.0], [211.648193, 445.0], [239.771103, 70.0], [247.170395, 77.0], [255.233398, 794.0], [256.053314, 75.0], [264.091614, 82.0], [265.148712, 264.0], [277.21701, 71.0], [279.02951, 96.0], [280.02301, 109.0], [281.434387, 71.0], [285.016296, 67.0], [305.213196, 129.0], [323.019592, 135.0], [323.028809, 752.0], [323.150513, 161.0], [323.169312, 649.0], [323.185486, 528.0], [323.201996, 286.0], [323.22171, 447.0], [323.259705, 200.0], [323.295593, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kenpaullone (delta mass: 43.9942 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:1658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346338", "EXTRACTSCAN": "24799", "SCANS": "24799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0049000000-b38e2b2f2427ce83f2ba"}, "peaks": [[71.012398, 30.0], [120.938202, 11.0], [152.429901, 11.0], [164.927094, 27.0], [199.881393, 11.0], [265.146515, 12.0], [267.029999, 12.0], [297.008087, 609.0], [300.555511, 12.0], [311.995209, 34.0], [325.003113, 999.0], [340.998505, 44.0], [343.014587, 26.0], [368.946198, 11.0], [368.99231, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 168.0058 Da; putative annotation: N/A; putative formula: C7H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346339", "EXTRACTSCAN": "24800", "SCANS": "24800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-9621000000-e10acb7a8f3f8dabce00"}, "peaks": [[55.017502, 401.0], [57.407902, 292.0], [59.012501, 841.0], [69.033203, 608.0], [69.8153, 530.0], [69.819199, 999.0], [71.012497, 506.0], [96.780998, 452.0], [101.023003, 317.0], [103.648598, 305.0], [111.007103, 774.0], [113.023003, 865.0], [133.049301, 387.0], [139.002502, 934.0], [207.528793, 387.0], [234.552597, 335.0], [235.080704, 401.0], [319.063904, 588.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Ser (delta mass: 117.0251 Da; putative annotation: N/A; putative formula: C4H7NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC2:scan:3248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346340", "EXTRACTSCAN": "24801", "SCANS": "24801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0920000000-8a40f451d65491be8249"}, "peaks": [[74.026199, 76.0], [78.958199, 118.0], [96.971603, 43.0], [127.086304, 348.0], [128.035202, 999.0], [128.046494, 100.0], [134.026398, 204.0], [153.065002, 300.0], [171.074402, 520.0], [215.066895, 65.0], [221.060501, 755.0], [350.091187, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 182.079 Da; putative annotation: N/A; putative formula: C10H16O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:9828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346341", "EXTRACTSCAN": "24802", "SCANS": "24802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-4709100000-a4bc8bfb0c315d3a5bd6"}, "peaks": [[50.8255, 39.0], [51.314201, 49.0], [51.858799, 47.0], [55.949001, 42.0], [59.0131, 176.0], [68.185097, 50.0], [69.455498, 48.0], [71.0131, 60.0], [80.297798, 53.0], [81.611504, 45.0], [81.991997, 62.0], [83.049896, 83.0], [86.839897, 54.0], [87.4664, 60.0], [89.024002, 118.0], [91.914299, 60.0], [109.029404, 497.0], [113.024902, 63.0], [123.156303, 57.0], [128.461197, 52.0], [130.398895, 47.0], [131.684906, 59.0], [135.045105, 468.0], [136.048401, 64.0], [143.2061, 56.0], [153.091904, 176.0], [154.095993, 58.0], [169.014297, 112.0], [184.380295, 58.0], [189.092606, 116.0], [199.913803, 57.0], [268.769012, 58.0], [311.128601, 999.0], [312.132111, 201.0], [315.050995, 365.0], [322.981689, 67.0], [331.154999, 402.0], [332.157593, 125.0], [362.024414, 61.0], [378.702911, 61.0], [396.679504, 62.0], [404.428802, 59.0], [409.788788, 60.0], [416.932404, 62.0], [493.207886, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 242.0352 Da; putative annotation: N/A; putative formula: C11H15PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:3460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346342", "EXTRACTSCAN": "24803", "SCANS": "24803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6910000000-ecc80dcd6910df9bc7fe"}, "peaks": [[59.011902, 464.0], [61.987202, 59.0], [66.002502, 51.0], [71.011597, 118.0], [73.027199, 51.0], [80.914398, 396.0], [82.442398, 51.0], [83.013702, 51.0], [85.027199, 296.0], [87.004402, 118.0], [89.021599, 774.0], [89.615303, 51.0], [89.9189, 51.0], [91.296799, 51.0], [95.0187, 51.0], [97.027901, 59.0], [99.002197, 118.0], [101.023201, 178.0], [101.362503, 51.0], [110.972298, 51.0], [112.676903, 51.0], [113.023201, 999.0], [114.3088, 51.0], [117.021797, 51.0], [118.672501, 51.0], [119.029503, 435.0], [127.001404, 237.0], [127.998001, 51.0], [131.028702, 118.0], [141.012207, 118.0], [143.038696, 59.0], [147.024399, 59.0], [149.036896, 59.0], [153.000397, 59.0], [159.031693, 59.0], [161.044296, 628.0], [165.035095, 59.0], [179.050995, 345.0], [180.998795, 59.0], [183.0047, 59.0], [201.019104, 59.0], [213.0271, 118.0], [241.011307, 59.0], [243.029297, 59.0], [271.011108, 59.0], [273.046204, 178.0], [315.060608, 59.0], [361.070496, 59.0], [420.984314, 59.0], [421.140015, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 262.0482 Da; putative annotation: N/A; putative formula: C6H10N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_21b_NEG:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346343", "EXTRACTSCAN": "24804", "SCANS": "24804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-9732300000-fa3c173191a59b63e297"}, "peaks": [[57.0336, 290.0], [59.012798, 557.0], [69.033302, 189.0], [71.012901, 244.0], [72.991898, 580.0], [73.028503, 249.0], [75.007797, 221.0], [83.049301, 238.0], [85.028397, 282.0], [87.007896, 492.0], [96.959198, 524.0], [97.028397, 225.0], [99.007599, 303.0], [99.044296, 200.0], [101.023499, 198.0], [107.049004, 172.0], [111.0075, 188.0], [111.044197, 240.0], [113.023201, 188.0], [121.064796, 225.0], [123.043999, 222.0], [135.080399, 196.0], [137.059692, 224.0], [149.060303, 256.0], [151.075806, 166.0], [161.097198, 197.0], [163.075699, 184.0], [173.095993, 251.0], [175.024796, 251.0], [187.111801, 201.0], [191.071106, 166.0], [199.112595, 168.0], [201.092697, 168.0], [217.086395, 186.0], [217.1241, 311.0], [220.147507, 437.0], [243.139297, 202.0], [261.11441, 262.0], [287.093994, 167.0], [287.129395, 202.0], [305.104706, 180.0], [305.142914, 214.0], [323.151215, 177.0], [349.089294, 197.0], [367.097992, 187.0], [367.143494, 205.0], [393.120911, 348.0], [411.132812, 421.0], [437.110504, 167.0], [455.121704, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 936.486 Da; putative annotation: N/A; putative formula: C57H68N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1115.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346344", "EXTRACTSCAN": "24805", "SCANS": "24805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5951010005-60d820b2f4a75284200a"}, "peaks": [[89.0233, 484.0], [92.377098, 155.0], [101.023201, 361.0], [113.0233, 504.0], [121.267998, 129.0], [143.034103, 175.0], [161.044403, 366.0], [218.924301, 707.0], [218.950897, 242.0], [303.158295, 235.0], [533.716797, 111.0], [533.900879, 110.0], [585.796875, 119.0], [607.248779, 133.0], [755.46051, 165.0], [917.514099, 999.0], [1079.552124, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 18.0624 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_3a_NEG:scan:545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346345", "EXTRACTSCAN": "24806", "SCANS": "24806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9226000000-35eacd7cebbd41b30950"}, "peaks": [[57.033501, 215.0], [59.012798, 450.0], [59.068001, 181.0], [71.012604, 204.0], [72.991898, 616.0], [73.028603, 260.0], [83.013802, 202.0], [85.028397, 438.0], [87.007698, 400.0], [87.726097, 195.0], [95.049301, 301.0], [97.028603, 234.0], [99.0438, 221.0], [116.382202, 211.0], [121.433197, 172.0], [151.077194, 197.0], [153.091003, 232.0], [193.121902, 244.0], [224.952606, 426.0], [237.113998, 254.0], [263.09259, 301.0], [285.124512, 213.0], [325.129608, 346.0], [343.139587, 340.0], [369.077301, 349.0], [387.087402, 612.0], [387.13681, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 71.9852 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_F12:scan:1097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346346", "EXTRACTSCAN": "24807", "SCANS": "24807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9710000000-2f68d095f26c02e9d9d0"}, "peaks": [[60.975201, 79.0], [68.014297, 26.0], [70.288101, 18.0], [72.975403, 999.0], [78.959099, 386.0], [100.970299, 96.0], [134.007202, 23.0], [140.011993, 213.0], [141.996994, 884.0], [152.995697, 65.0], [169.992401, 18.0], [213.981903, 23.0], [214.048798, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 181.0748 Da; putative annotation: N/A; putative formula: C10H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_07_Pool_Hilic_neg-Pool:scan:1346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346347", "EXTRACTSCAN": "24808", "SCANS": "24808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0798010000-5479990e92d56695f944"}, "peaks": [[89.022301, 129.0], [119.031097, 224.0], [143.040298, 98.0], [161.046295, 52.0], [179.056, 843.0], [180.065903, 460.0], [214.911499, 40.0], [214.920197, 121.0], [221.068604, 224.0], [232.924698, 544.0], [263.071594, 422.0], [263.086395, 200.0], [281.089294, 574.0], [311.110107, 242.0], [311.166199, 999.0], [352.981201, 103.0], [381.183807, 107.0], [381.821686, 161.0], [382.134491, 161.0], [383.350494, 107.0], [388.996399, 162.0], [389.207001, 54.0], [563.235229, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEPROPIONIC ACID (delta mass: 19.8614 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.933000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-p5h-3_IR002__240:scan:4830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346348", "EXTRACTSCAN": "24809", "SCANS": "24809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-4900000000-d68c66b8de178b864f8e"}, "peaks": [[59.012001, 961.0], [94.345703, 177.0], [100.473396, 215.0], [100.720398, 227.0], [156.534103, 199.0], [163.942902, 999.0], [175.812805, 171.0], [187.042099, 208.0], [188.075699, 250.0], [208.167297, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 35.9773 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_34_EMR_04_N-10_LH_Hilic_neg-EMR_04_N-10_LH:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346349", "EXTRACTSCAN": "24810", "SCANS": "24810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-c2c0afe0d0c08d913e3b"}, "peaks": [[59.013699, 264.0], [89.022102, 649.0], [120.993103, 95.0], [125.055901, 96.0], [125.094101, 336.0], [127.041199, 97.0], [138.927704, 203.0], [151.063293, 422.0], [187.029297, 235.0], [187.042694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 73.9984 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048161TP60_3Philic_P3b6_01_14264:scan:2500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346350", "EXTRACTSCAN": "24811", "SCANS": "24811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-4930000000-d86d9f004b20e3db3ebb"}, "peaks": [[18.554501, 19.0], [33.117401, 21.0], [35.160702, 44.0], [41.998299, 131.0], [42.834099, 21.0], [56.997501, 142.0], [57.9758, 27.0], [58.981899, 21.0], [59.016998, 114.0], [63.171001, 21.0], [69.008202, 89.0], [74.9851, 19.0], [75.9776, 84.0], [76.0812, 21.0], [80.386398, 19.0], [82.030197, 80.0], [84.950996, 76.0], [86.266197, 32.0], [92.189102, 21.0], [93.257103, 42.0], [97.381798, 21.0], [100.933502, 122.0], [116.034103, 63.0], [129.0681, 70.0], [136.040604, 118.0], [137.528397, 25.0], [138.931396, 40.0], [140.036194, 142.0], [146.798599, 21.0], [156.140503, 89.0], [164.038605, 131.0], [164.6073, 72.0], [170.028305, 999.0], [170.331802, 49.0], [171.029999, 78.0], [187.634003, 32.0], [190.371094, 63.0], [199.1698, 74.0], [202.092407, 72.0], [203.848007, 42.0], [205.459305, 30.0], [208.127594, 72.0], [225.627701, 23.0], [225.690308, 42.0], [225.729797, 23.0], [242.184097, 84.0], [242.875198, 110.0], [243.020798, 173.0], [243.284897, 36.0], [244.167404, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 522.3198 Da; putative annotation: N/A; putative formula: C30H50O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346351", "EXTRACTSCAN": "24812", "SCANS": "24812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9623000000-ec54654e4724865c4243"}, "peaks": [[57.033501, 443.0], [59.012901, 560.0], [69.0336, 272.0], [71.012703, 513.0], [72.992104, 474.0], [73.028503, 391.0], [75.007797, 191.0], [83.049103, 195.0], [85.028503, 634.0], [85.065002, 195.0], [87.007797, 486.0], [87.043999, 281.0], [89.023201, 197.0], [95.013298, 197.0], [95.048897, 291.0], [97.028503, 261.0], [97.064796, 249.0], [99.007797, 999.0], [99.044098, 697.0], [101.0233, 267.0], [109.064598, 195.0], [111.044098, 206.0], [112.984802, 272.0], [113.023598, 690.0], [119.049103, 554.0], [121.028397, 257.0], [123.044197, 340.0], [135.0439, 199.0], [141.018494, 962.0], [151.039597, 254.0], [163.039093, 652.0], [179.0345, 212.0], [218.529495, 530.0], [218.554794, 241.0], [249.147797, 261.0], [273.149597, 261.0], [275.165009, 258.0], [291.161896, 294.0], [292.162415, 193.0], [293.139709, 199.0], [319.1922, 222.0], [331.192505, 411.0], [333.209198, 265.0], [349.203796, 873.0], [351.217102, 627.0], [365.197693, 350.0], [367.213409, 319.0], [521.312073, 609.0], [663.3396, 211.0], [699.410706, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 658.5911 Da; putative annotation: N/A; putative formula: C44H82O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_f2_4_18_neg:scan:4815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346352", "EXTRACTSCAN": "24813", "SCANS": "24813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2209000000-29d1a4c67a66822eebf3"}, "peaks": [[71.012901, 67.0], [73.028503, 35.0], [79.104698, 22.0], [87.002197, 24.0], [87.007797, 342.0], [89.023499, 145.0], [90.888603, 19.0], [101.023499, 228.0], [112.984497, 56.0], [113.023399, 56.0], [119.034103, 48.0], [125.023804, 27.0], [143.033707, 63.0], [161.0448, 33.0], [174.627197, 25.0], [179.054993, 53.0], [303.282104, 70.0], [305.087708, 223.0], [318.373108, 22.0], [323.098297, 456.0], [323.295685, 999.0], [324.103394, 60.0], [324.298615, 232.0], [341.109192, 194.0], [342.114197, 28.0], [378.484894, 27.0], [437.243195, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,7,8-Trimethyl-2-(.beta.-carboxyethyl)-6-hydroxychroman (delta mass: 162.0208 Da; putative annotation: N/A; putative formula: C3H6N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346353", "EXTRACTSCAN": "24814", "SCANS": "24814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0190100000-7fb82622b01a73510f3c"}, "peaks": [[59.012501, 21.0], [71.012497, 46.0], [73.028198, 21.0], [85.028099, 47.0], [95.012497, 10.0], [96.958603, 11.0], [99.043999, 12.0], [101.023102, 24.0], [113.023003, 34.0], [123.043701, 17.0], [136.051804, 59.0], [149.059692, 160.0], [150.067596, 44.0], [151.075195, 50.0], [153.091095, 16.0], [204.114594, 46.0], [205.122803, 37.0], [218.130798, 138.0], [219.138504, 999.0], [233.117996, 34.0], [251.128693, 11.0], [262.121185, 50.0], [263.129089, 523.0], [425.181793, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 101.0362 Da; putative annotation: N/A; putative formula: C6H3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346354", "EXTRACTSCAN": "24815", "SCANS": "24815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9420300000-b71d3bd6c240fb1f5e15"}, "peaks": [[56.540001, 164.0], [58.924, 176.0], [59.012501, 509.0], [62.861099, 174.0], [66.523499, 171.0], [71.012299, 507.0], [75.007202, 558.0], [77.751404, 186.0], [85.028, 899.0], [85.0327, 209.0], [89.023201, 282.0], [99.007599, 372.0], [100.030899, 205.0], [106.909203, 204.0], [113.022903, 928.0], [163.587799, 192.0], [190.118393, 201.0], [198.5401, 214.0], [200.195801, 205.0], [243.956894, 198.0], [253.107895, 688.0], [253.143799, 249.0], [429.145813, 999.0], [429.210602, 509.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 73.0248 Da; putative annotation: N/A; putative formula: CH3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:65:scan:3236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346355", "EXTRACTSCAN": "24816", "SCANS": "24816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0900000000-c52f69599fee7cd85a97"}, "peaks": [[80.6026, 20.0], [86.002296, 21.0], [88.9739, 19.0], [98.098396, 27.0], [111.0214, 50.0], [113.037201, 28.0], [116.051804, 378.0], [117.0476, 35.0], [117.055099, 559.0], [117.709297, 23.0], [120.782501, 24.0], [134.0616, 42.0], [135.064697, 84.0], [136.040298, 34.0], [137.044296, 33.0], [164.635605, 23.0], [164.995605, 50.0], [175.469193, 21.0], [178.048996, 336.0], [179.052505, 999.0], [182.081497, 33.0], [185.002502, 27.0], [198.563293, 25.0], [199.107605, 85.0], [250.121002, 52.0], [269.132812, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 48.0247 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12849_NEG:scan:2839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346356", "EXTRACTSCAN": "24817", "SCANS": "24817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0690000000-8790086da349782a5a89"}, "peaks": [[137.024399, 15.0], [145.941696, 15.0], [165.019302, 126.0], [178.014496, 42.0], [180.043106, 66.0], [186.125305, 13.0], [190.116592, 66.0], [195.017303, 478.0], [210.040802, 999.0], [225.028, 54.0], [240.052002, 12.0], [258.060211, 10.0], [258.135315, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 250.0683 Da; putative annotation: N/A; putative formula: C14H10N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12867_NEG:scan:637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346357", "EXTRACTSCAN": "24818", "SCANS": "24818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07cj-2900200000-c2b89d2080c7ff78e19a"}, "peaks": [[78.958397, 101.0], [85.0289, 378.0], [89.024101, 957.0], [100.040497, 113.0], [101.024101, 433.0], [113.024597, 949.0], [119.035004, 999.0], [130.817001, 114.0], [131.034897, 905.0], [133.050903, 150.0], [142.051193, 141.0], [145.051498, 166.0], [149.045502, 641.0], [154.050797, 104.0], [161.045593, 157.0], [179.056107, 102.0], [191.056702, 153.0], [191.987503, 106.0], [233.066696, 127.0], [233.503006, 103.0], [256.539215, 103.0], [263.076813, 142.0], [323.098907, 236.0], [413.052887, 115.0], [421.861115, 107.0], [455.141815, 895.0], [489.106506, 115.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 228.043 Da; putative annotation: N/A; putative formula: C6H8N6O2S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_41NEG:scan:4569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346358", "EXTRACTSCAN": "24819", "SCANS": "24819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3490200000-f9843d4878da06b2c4df"}, "peaks": [[56.025002, 15.0], [56.996101, 16.0], [71.014, 38.0], [75.009003, 51.0], [84.336899, 22.0], [85.029999, 161.0], [87.0093, 23.0], [95.014198, 78.0], [95.017197, 18.0], [95.417, 20.0], [99.0093, 42.0], [103.004303, 21.0], [113.025101, 327.0], [113.2892, 19.0], [121.134399, 16.0], [128.058701, 18.0], [163.055801, 17.0], [175.026093, 69.0], [179.805099, 18.0], [192.046402, 18.0], [198.4487, 20.0], [221.231796, 17.0], [224.085297, 17.0], [224.352005, 18.0], [227.036896, 999.0], [227.131104, 49.0], [228.437393, 18.0], [403.07019, 43.0], [403.164612, 257.0], [403.199402, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 40.2197 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Mock_48hr_4_PLipid_007_NEG_150mm_16Feb16_Polaroid_HSST3-02:scan:4278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346359", "EXTRACTSCAN": "24820", "SCANS": "24820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-41319569b150df4743e8"}, "peaks": [[105.007797, 350.0], [151.053299, 853.0], [159.930603, 339.0], [207.228104, 999.0], [208.760498, 473.0], [229.024994, 973.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 806.4319 Da; putative annotation: (3?,8?,9?,24E)-3-[(6-O-Acetyl-4-O-pentopyranosylhexopyranosyl)oxy]-12,16-dihydroxy-9,19-cyclolanost-24-en-26-oic acid; putative formula: C43H66O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.467000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-4-Neg_01_5816:scan:4043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346360", "EXTRACTSCAN": "24821", "SCANS": "24821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052e-0710200029-2f7a2e45d46f1fb1bbd3"}, "peaks": [[103.572899, 50.0], [103.611504, 55.0], [113.024002, 185.0], [113.440598, 48.0], [116.250999, 55.0], [131.035202, 109.0], [132.038406, 128.0], [133.016998, 123.0], [161.044495, 151.0], [193.036102, 700.0], [193.5802, 94.0], [194.281403, 73.0], [211.515305, 55.0], [272.947205, 139.0], [280.718201, 55.0], [289.390198, 55.0], [346.502991, 62.0], [376.709015, 55.0], [407.291595, 123.0], [437.315002, 75.0], [453.105103, 55.0], [455.312805, 299.0], [455.393707, 84.0], [455.420593, 80.0], [512.223999, 55.0], [649.745972, 52.0], [692.331421, 82.0], [693.345581, 84.0], [763.374695, 89.0], [855.374084, 64.0], [855.410828, 130.0], [856.364075, 105.0], [856.408691, 103.0], [874.315125, 73.0], [897.411926, 80.0], [899.410217, 91.0], [923.395691, 73.0], [939.42218, 105.0], [946.918518, 52.0], [957.466187, 249.0], [958.043823, 64.0], [958.363586, 109.0], [983.728821, 80.0], [984.780701, 78.0], [987.087891, 55.0], [998.848328, 78.0], [998.956482, 52.0], [999.441406, 999.0], [999.515625, 121.0], [999.578491, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 260.2139 Da; putative annotation: Pinolenic acid; putative formula: C18H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:13000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346361", "EXTRACTSCAN": "24822", "SCANS": "24822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9381000000-e606b7e956eff4852f9a"}, "peaks": [[52.443401, 70.0], [54.745201, 84.0], [55.351501, 76.0], [56.5686, 94.0], [59.0131, 305.0], [62.050701, 84.0], [62.584801, 71.0], [65.287102, 69.0], [67.718102, 78.0], [69.583, 73.0], [70.967598, 74.0], [71.013298, 277.0], [73.028999, 144.0], [73.154198, 81.0], [77.508499, 76.0], [82.179497, 75.0], [83.013397, 109.0], [83.4953, 74.0], [85.028999, 100.0], [85.454002, 77.0], [86.839798, 74.0], [89.024101, 261.0], [91.913399, 258.0], [92.879501, 93.0], [101.0243, 326.0], [113.024597, 93.0], [121.934998, 84.0], [132.644608, 88.0], [133.401703, 101.0], [147.251205, 91.0], [169.002396, 83.0], [169.014404, 101.0], [225.8535, 87.0], [244.584793, 87.0], [265.1474, 204.0], [273.22229, 207.0], [277.217102, 999.0], [278.220398, 146.0], [281.575989, 84.0], [291.233002, 738.0], [292.236298, 117.0], [301.217712, 128.0], [318.085114, 90.0], [320.231812, 116.0], [331.226898, 93.0], [412.631409, 87.0], [447.5336, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 92.0277 Da; putative annotation: Pyrocatechol; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:1530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346362", "EXTRACTSCAN": "24823", "SCANS": "24823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5900000000-ad64b1fbec2980be53f3"}, "peaks": [[44.996399, 214.0], [55.0173, 214.0], [59.0131, 500.0], [60.993198, 214.0], [61.986099, 250.0], [68.995201, 214.0], [76.999901, 250.0], [84.010399, 214.0], [84.997398, 214.0], [86.0215, 214.0], [87.007103, 250.0], [89.0243, 214.0], [92.992599, 250.0], [94.037697, 214.0], [94.989998, 214.0], [96.004898, 214.0], [99.005096, 214.0], [100.925903, 214.0], [108.018097, 749.0], [109.028198, 999.0], [110.472603, 214.0], [111.010902, 214.0], [112.988998, 214.0], [116.927696, 214.0], [119.008202, 214.0], [125.005898, 214.0], [127.106003, 214.0], [129.097504, 214.0], [130.991806, 214.0], [140.918793, 214.0], [142.988403, 250.0], [157.026596, 214.0], [159.037201, 214.0], [167.050797, 214.0], [167.998505, 214.0], [169.058502, 214.0], [185.060104, 749.0], [229.0121, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE (delta mass: 250.0331 Da; putative annotation: N/A; putative formula: C11H11N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonsmokersUrine:scan:834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346363", "EXTRACTSCAN": "24824", "SCANS": "24824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9800000000-d83a085d5971466df9b1"}, "peaks": [[57.810398, 24.0], [59.0135, 101.0], [60.992901, 53.0], [71.013702, 119.0], [87.008598, 515.0], [88.9879, 519.0], [89.019402, 39.0], [89.0243, 460.0], [97.586998, 28.0], [101.024399, 114.0], [113.024399, 82.0], [119.035103, 134.0], [119.343002, 26.0], [125.035004, 41.0], [131.034805, 59.0], [142.050705, 31.0], [143.035004, 76.0], [143.046295, 42.0], [161.0457, 120.0], [162.318802, 27.0], [179.056107, 999.0], [179.3797, 26.0], [201.940994, 29.0], [202.000504, 25.0], [221.066803, 106.0], [429.089996, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 86.0731 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346364", "EXTRACTSCAN": "24825", "SCANS": "24825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lz9-5900000000-217ddc2e047b00db90d0"}, "peaks": [[57.035702, 264.0], [59.013699, 603.0], [71.013496, 147.0], [73.032402, 298.0], [86.062202, 162.0], [101.0252, 614.0], [113.020401, 742.0], [131.035202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxynojirimycin (delta mass: 58.0057 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:7087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346365", "EXTRACTSCAN": "24826", "SCANS": "24826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9600000000-8e20625786184a8cb33c"}, "peaks": [[54.974499, 257.0], [59.013302, 297.0], [59.013599, 287.0], [71.012901, 280.0], [71.013199, 519.0], [71.013496, 999.0], [71.013802, 925.0], [71.014099, 463.0], [72.993202, 259.0], [73.028999, 321.0], [73.029297, 394.0], [73.029602, 323.0], [75.008499, 292.0], [75.008797, 284.0], [84.990303, 271.0], [84.990601, 389.0], [84.990997, 367.0], [85.029297, 363.0], [85.029701, 392.0], [85.029999, 297.0], [94.028801, 290.0], [94.029297, 526.0], [94.029701, 662.0], [94.030098, 597.0], [94.030602, 381.0], [94.732803, 255.0], [100.631104, 260.0], [112.039497, 424.0], [112.0401, 536.0], [112.040604, 480.0], [112.041199, 294.0], [114.382301, 288.0], [124.039497, 364.0], [124.0401, 478.0], [124.040802, 463.0], [124.041496, 327.0], [135.029907, 294.0], [142.759399, 261.0], [150.494904, 290.0], [150.495804, 274.0], [155.945602, 329.0], [155.946503, 459.0], [155.947495, 439.0], [155.948395, 287.0], [157.968002, 257.0], [162.660599, 270.0], [169.738007, 279.0], [179.735992, 259.0], [179.737106, 296.0], [207.229507, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 198.106 Da; putative annotation: N/A; putative formula: C7H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_1:scan:2017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346366", "EXTRACTSCAN": "24827", "SCANS": "24827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8910000000-750494f759a698b4b7f8"}, "peaks": [[57.033501, 487.0], [59.001099, 259.0], [59.012798, 812.0], [71.012604, 339.0], [72.991997, 658.0], [73.028503, 986.0], [75.0075, 607.0], [85.028503, 999.0], [87.007797, 972.0], [93.595596, 226.0], [95.049004, 456.0], [97.028603, 766.0], [99.044098, 348.0], [101.023399, 540.0], [102.161003, 265.0], [109.028503, 299.0], [111.044197, 710.0], [112.984703, 412.0], [113.023598, 325.0], [115.039299, 384.0], [116.927902, 497.0], [123.044197, 446.0], [125.024002, 287.0], [137.059998, 478.0], [139.039093, 400.0], [139.074905, 277.0], [147.079697, 234.0], [149.059906, 546.0], [151.039093, 301.0], [151.075195, 356.0], [153.054092, 299.0], [160.840698, 495.0], [161.059998, 411.0], [163.075607, 446.0], [165.054504, 327.0], [215.105301, 260.0], [217.121399, 273.0], [225.974106, 278.0], [225.994507, 427.0], [328.1586, 266.0], [493.176392, 408.0], [539.188904, 806.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 36.0345 Da; putative annotation: N/A; putative formula: C4H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_105_T10_NEG:scan:5296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346367", "EXTRACTSCAN": "24828", "SCANS": "24828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-3900000000-481992c5ab7be3be8ded"}, "peaks": [[56.994701, 136.0], [56.995098, 208.0], [56.995499, 195.0], [56.995899, 118.0], [59.012402, 265.0], [59.012798, 468.0], [59.013302, 630.0], [59.013699, 510.0], [59.014099, 298.0], [59.0145, 101.0], [60.9921, 160.0], [60.9925, 216.0], [60.993, 173.0], [60.993401, 100.0], [71.012703, 107.0], [71.013298, 162.0], [71.013901, 148.0], [72.9925, 112.0], [72.992996, 115.0], [101.0224, 112.0], [101.023399, 189.0], [101.024399, 227.0], [101.025299, 167.0], [122.967003, 117.0], [122.9683, 123.0], [123.0783, 112.0], [123.079597, 240.0], [123.080902, 377.0], [123.082199, 378.0], [123.083504, 242.0], [123.084801, 114.0], [141.087402, 133.0], [141.089005, 394.0], [141.090607, 672.0], [141.092194, 845.0], [141.093796, 636.0], [141.095306, 365.0], [141.096893, 116.0], [149.040497, 179.0], [149.042206, 490.0], [149.0439, 824.0], [149.0457, 999.0], [149.047394, 732.0], [149.049103, 410.0], [149.050797, 129.0], [185.077103, 278.0], [185.079498, 477.0], [185.081894, 580.0], [185.084305, 422.0], [185.0867, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 55.031 Da; putative annotation: N/A; putative formula: HN5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_36LM_BESC-351-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run24:scan:1192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346368", "EXTRACTSCAN": "24829", "SCANS": "24829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7980000000-ac072a1d60e61d1e3bbc"}, "peaks": [[59.013699, 270.0], [71.013702, 183.0], [77.735901, 32.0], [82.146797, 37.0], [82.926102, 28.0], [83.013901, 35.0], [83.2229, 33.0], [83.872498, 30.0], [84.445702, 35.0], [85.029503, 61.0], [86.420502, 40.0], [89.0243, 365.0], [89.407097, 31.0], [91.150597, 32.0], [99.008904, 43.0], [101.0243, 181.0], [112.985603, 47.0], [113.024399, 179.0], [119.034897, 213.0], [121.029602, 89.0], [143.035004, 42.0], [147.897995, 49.0], [147.907394, 65.0], [147.917099, 120.0], [147.926804, 72.0], [147.936401, 45.0], [161.0457, 133.0], [173.499298, 76.0], [179.056107, 166.0], [192.0047, 38.0], [196.728302, 32.0], [202.078796, 999.0], [202.101196, 103.0], [216.541901, 37.0], [250.480698, 38.0], [275.1138, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 37.9728 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:53:scan:3076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346369", "EXTRACTSCAN": "24830", "SCANS": "24830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-4910000000-a34c9f119f664b7e705c"}, "peaks": [[71.014099, 503.0], [72.9935, 41.0], [73.0298, 36.0], [81.367302, 30.0], [82.4338, 33.0], [83.014397, 35.0], [84.022202, 179.0], [85.030197, 44.0], [87.0093, 62.0], [89.0252, 634.0], [101.025497, 543.0], [106.881798, 32.0], [113.025902, 75.0], [119.036102, 153.0], [127.113503, 74.0], [131.036606, 70.0], [137.097305, 538.0], [143.034897, 51.0], [146.061203, 121.0], [147.045197, 36.0], [152.996201, 246.0], [155.107407, 999.0], [168.408707, 38.0], [174.054199, 217.0], [176.994904, 41.0], [179.054703, 216.0], [216.991196, 52.0], [217.011505, 33.0], [217.030304, 250.0], [217.050598, 119.0], [217.106995, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 746.1865 Da; putative annotation: N/A; putative formula: C31H36N6O12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346370", "EXTRACTSCAN": "24831", "SCANS": "24831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-9710001000-3b40693a5bdbba8afbfe"}, "peaks": [[65.448303, 70.0], [66.819099, 87.0], [71.012299, 305.0], [78.957802, 594.0], [80.282997, 69.0], [89.022903, 494.0], [91.802101, 288.0], [94.923302, 92.0], [96.958702, 125.0], [96.968201, 999.0], [101.022903, 484.0], [102.276604, 98.0], [109.634102, 78.0], [113.022697, 454.0], [119.033501, 219.0], [121.529701, 96.0], [121.664299, 82.0], [125.022697, 166.0], [134.734802, 82.0], [145.981796, 89.0], [161.044296, 180.0], [176.405304, 75.0], [179.054993, 345.0], [221.066498, 299.0], [230.043106, 79.0], [237.351593, 79.0], [383.118408, 103.0], [514.104675, 101.0], [650.152588, 92.0], [650.515381, 86.0], [670.125916, 146.0], [680.06781, 89.0], [737.035217, 175.0], [918.82373, 87.0], [919.724426, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 102.0319 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_H2:scan:80", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346371", "EXTRACTSCAN": "24832", "SCANS": "24832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vi-5901100000-d4f184a32be64a14ba16"}, "peaks": [[55.0182, 28.0], [57.033901, 47.0], [59.013199, 379.0], [68.995201, 371.0], [71.013298, 421.0], [72.992599, 58.0], [73.028999, 208.0], [75.008202, 57.0], [83.013496, 119.0], [85.029198, 199.0], [87.008301, 52.0], [87.044998, 27.0], [89.024101, 252.0], [95.013199, 34.0], [97.029602, 33.0], [99.008499, 122.0], [99.044899, 57.0], [101.0243, 513.0], [109.029503, 37.0], [111.008499, 105.0], [112.985603, 999.0], [113.024498, 251.0], [115.0401, 82.0], [117.056, 42.0], [119.035202, 55.0], [123.0457, 26.0], [125.024597, 63.0], [125.097198, 28.0], [127.076698, 31.0], [131.035202, 35.0], [131.071396, 79.0], [145.050705, 88.0], [145.087296, 40.0], [152.011703, 77.0], [153.019897, 67.0], [153.056, 43.0], [155.072098, 36.0], [159.030304, 44.0], [165.092102, 919.0], [173.045898, 52.0], [175.098206, 60.0], [187.098099, 27.0], [199.024994, 82.0], [215.093796, 38.0], [217.035904, 27.0], [233.067902, 39.0], [327.144897, 499.0], [327.182007, 30.0], [370.682007, 26.0], [459.188293, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 102.0411 Da; putative annotation: N/A; putative formula: C3H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CY:scan:747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346372", "EXTRACTSCAN": "24833", "SCANS": "24833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0900000000-b310225bae9e1c417e95"}, "peaks": [[57.033501, 82.0], [58.0051, 11.0], [73.028397, 39.0], [81.033203, 42.0], [83.049202, 11.0], [87.0075, 21.0], [96.968803, 15.0], [113.059502, 16.0], [115.039101, 34.0], [116.046799, 999.0], [131.070297, 982.0], [143.070099, 22.0], [148.036301, 10.0], [159.064896, 11.0], [214.913803, 19.0], [224.218506, 12.0], [232.924393, 37.0], [233.102707, 79.0], [233.155106, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 352.1789 Da; putative annotation: N/A; putative formula: C21H24N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:1530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346373", "EXTRACTSCAN": "24834", "SCANS": "24834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-6903000000-afd967f81e889eb5ecd8"}, "peaks": [[71.012299, 206.0], [71.012802, 370.0], [71.013397, 510.0], [71.014, 425.0], [71.014503, 253.0], [72.992401, 165.0], [72.992996, 164.0], [75.008202, 154.0], [75.008797, 163.0], [85.027702, 203.0], [85.028397, 399.0], [85.029198, 596.0], [85.0299, 561.0], [85.030602, 350.0], [85.031403, 155.0], [87.008202, 119.0], [95.013702, 122.0], [99.008202, 133.0], [99.009201, 156.0], [107.0485, 125.0], [107.049599, 200.0], [107.050598, 206.0], [107.051697, 133.0], [113.021599, 317.0], [113.022797, 649.0], [113.023903, 999.0], [113.025002, 986.0], [113.026199, 631.0], [113.027298, 300.0], [124.0382, 132.0], [124.039497, 213.0], [124.040802, 223.0], [124.042099, 147.0], [175.024002, 155.0], [175.026199, 146.0], [187.004898, 148.0], [187.007294, 164.0], [192.098404, 167.0], [192.100906, 284.0], [192.103394, 354.0], [192.106003, 262.0], [192.108505, 146.0], [193.033905, 126.0], [193.036407, 140.0], [369.163513, 158.0], [369.170197, 406.0], [369.177002, 677.0], [369.183685, 799.0], [369.190399, 572.0], [369.197113, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 189.129 Da; putative annotation: N/A; putative formula: C9H20NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346374", "EXTRACTSCAN": "24835", "SCANS": "24835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9400000000-bcef306b815b536847a6"}, "peaks": [[57.033901, 65.0], [57.034302, 63.0], [71.012299, 141.0], [71.012802, 253.0], [71.013397, 338.0], [71.014, 266.0], [71.014503, 150.0], [72.017097, 64.0], [72.9925, 74.0], [72.993103, 64.0], [75.006897, 74.0], [75.0075, 191.0], [75.008102, 317.0], [75.008797, 341.0], [75.009399, 225.0], [75.010002, 110.0], [79.955803, 110.0], [79.956497, 195.0], [79.957199, 248.0], [79.957802, 188.0], [79.958504, 105.0], [85.028397, 59.0], [85.029099, 73.0], [85.0299, 63.0], [87.0075, 83.0], [87.008301, 124.0], [87.009003, 174.0], [87.009804, 94.0], [96.957001, 100.0], [96.958, 328.0], [96.9589, 659.0], [96.959801, 999.0], [96.960701, 963.0], [96.961601, 604.0], [96.962502, 270.0], [130.498093, 63.0], [169.826294, 58.0], [177.035004, 222.0], [177.037292, 439.0], [177.039505, 655.0], [177.041702, 607.0], [177.044006, 377.0], [177.046204, 164.0], [178.037994, 59.0], [178.040298, 156.0], [178.042496, 261.0], [178.0448, 286.0], [178.046997, 191.0], [178.049301, 96.0], [332.891815, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 62.9408 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_X:scan:344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346375", "EXTRACTSCAN": "24836", "SCANS": "24836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1920000000-c60429e286762657d0c0"}, "peaks": [[79.956902, 81.0], [80.9646, 17.0], [93.034401, 13.0], [95.952003, 34.0], [96.9599, 152.0], [99.925697, 22.0], [107.050301, 213.0], [108.045601, 190.0], [108.053398, 34.0], [115.920799, 27.0], [116.928703, 15.0], [136.932007, 23.0], [140.960602, 20.0], [150.019608, 19.0], [151.0401, 999.0], [152.034698, 833.0], [152.917892, 17.0], [153.019302, 21.0], [153.037796, 46.0], [156.9552, 28.0], [164.9272, 24.0], [172.991699, 43.0], [175.941803, 24.0], [184.950302, 103.0], [185.949707, 13.0], [186.930206, 35.0], [187.007202, 84.0], [230.996902, 391.0], [231.992096, 319.0], [232.119202, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 300.1005 Da; putative annotation: N/A; putative formula: C10H16N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346376", "EXTRACTSCAN": "24837", "SCANS": "24837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9620100000-c7de0e330a3929ac17ec"}, "peaks": [[56.609001, 158.0], [57.033501, 176.0], [59.012798, 484.0], [69.0336, 180.0], [71.012802, 442.0], [72.991997, 508.0], [73.028603, 892.0], [75.007599, 347.0], [75.506104, 163.0], [78.984497, 168.0], [83.0121, 165.0], [83.049103, 259.0], [85.028503, 320.0], [87.007599, 376.0], [87.044098, 179.0], [93.033501, 225.0], [95.049004, 267.0], [97.028702, 429.0], [99.007202, 197.0], [99.044197, 347.0], [101.023598, 189.0], [109.028503, 333.0], [109.065002, 182.0], [111.0075, 201.0], [111.0439, 221.0], [113.0233, 486.0], [113.059799, 192.0], [116.663399, 171.0], [116.927597, 187.0], [123.044197, 327.0], [125.023598, 197.0], [125.872398, 216.0], [133.065201, 183.0], [137.059799, 331.0], [139.039398, 179.0], [151.074493, 165.0], [153.054703, 178.0], [155.0354, 223.0], [161.059906, 181.0], [163.075897, 233.0], [169.655594, 169.0], [220.354401, 590.0], [220.380402, 251.0], [229.084595, 286.0], [231.103195, 176.0], [285.148987, 211.0], [303.1604, 216.0], [317.101105, 204.0], [435.165314, 336.0], [481.172211, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 302.189 Da; putative annotation: N/A; putative formula: C12H26N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T3_neg_1:scan:1551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346377", "EXTRACTSCAN": "24838", "SCANS": "24838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009b-9800100000-7b0558595929e3b348e6"}, "peaks": [[57.033699, 66.0], [59.012901, 152.0], [69.033699, 121.0], [71.013, 128.0], [72.992699, 65.0], [73.028702, 123.0], [75.007896, 67.0], [79.956802, 52.0], [80.915901, 56.0], [80.964302, 446.0], [83.049301, 50.0], [85.028503, 232.0], [87.007896, 475.0], [95.012802, 64.0], [95.049301, 72.0], [96.959099, 111.0], [97.028801, 119.0], [97.064903, 50.0], [99.007896, 999.0], [99.044098, 55.0], [101.023598, 106.0], [109.028702, 72.0], [109.064796, 50.0], [111.008003, 68.0], [111.0438, 78.0], [112.984703, 105.0], [113.023598, 248.0], [116.927902, 71.0], [123.007599, 51.0], [123.044197, 49.0], [124.0065, 792.0], [125.023201, 49.0], [125.059799, 53.0], [126.903999, 76.0], [129.018494, 63.0], [135.044693, 58.0], [137.060196, 50.0], [139.075394, 81.0], [141.0186, 450.0], [151.0392, 77.0], [151.075699, 64.0], [153.055206, 60.0], [159.029602, 159.0], [163.076401, 87.0], [165.054901, 53.0], [165.0914, 52.0], [222.603302, 96.0], [319.191895, 212.0], [479.121704, 209.0], [479.207794, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 384.1276 Da; putative annotation: N/A; putative formula: C15H28O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF74_NEG:scan:4431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346378", "EXTRACTSCAN": "24839", "SCANS": "24839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-6940000000-902aaec078a0ebe8dfde"}, "peaks": [[56.596802, 36.0], [60.086201, 35.0], [71.013397, 293.0], [73.028801, 61.0], [83.535004, 40.0], [85.028999, 87.0], [87.534897, 40.0], [89.024101, 804.0], [92.051804, 40.0], [97.867401, 54.0], [101.023804, 179.0], [103.039398, 145.0], [104.4496, 42.0], [108.049797, 39.0], [110.061096, 39.0], [117.775597, 42.0], [119.034203, 122.0], [127.039299, 147.0], [129.271606, 43.0], [145.050003, 276.0], [154.393707, 37.0], [163.060699, 940.0], [164.200699, 41.0], [191.486893, 40.0], [192.709396, 45.0], [247.081802, 999.0], [252.278397, 43.0], [297.95929, 40.0], [307.100494, 48.0], [322.956299, 41.0], [415.968506, 46.0], [495.446503, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 111.0314 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_4_2:scan:1618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346379", "EXTRACTSCAN": "24840", "SCANS": "24840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0920000000-857eb641961e5978e158"}, "peaks": [[59.013901, 75.0], [68.995201, 40.0], [72.009903, 41.0], [103.055397, 99.0], [109.038696, 382.0], [122.048401, 54.0], [127.052002, 275.0], [128.0345, 221.0], [147.041306, 325.0], [164.070801, 999.0], [231.112198, 371.0], [275.104614, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 228.1521 Da; putative annotation: N/A; putative formula: C13H24OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_012:scan:3615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346380", "EXTRACTSCAN": "24841", "SCANS": "24841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9610000000-be23b15ce1cbae1b4b9d"}, "peaks": [[57.033501, 856.0], [59.012798, 999.0], [71.049301, 398.0], [72.992302, 300.0], [73.028198, 554.0], [83.048599, 262.0], [85.028503, 313.0], [87.007202, 480.0], [87.043404, 222.0], [96.958702, 287.0], [97.027901, 235.0], [97.064201, 191.0], [99.043999, 226.0], [107.048897, 209.0], [109.064598, 237.0], [111.044601, 218.0], [113.023003, 272.0], [123.079903, 251.0], [123.713799, 187.0], [125.024101, 221.0], [125.0588, 213.0], [127.038002, 207.0], [135.080704, 204.0], [137.059204, 208.0], [149.095596, 367.0], [151.077698, 196.0], [161.096802, 243.0], [165.088303, 240.0], [167.072205, 154.0], [179.072906, 205.0], [189.129303, 221.0], [215.143204, 209.0], [245.155807, 274.0], [273.186493, 259.0], [285.138306, 169.0], [299.162598, 200.0], [317.189789, 199.0], [361.191711, 263.0], [405.177185, 498.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONIC ACID (delta mass: 155.8096 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.861000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_H:scan:3591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346381", "EXTRACTSCAN": "24842", "SCANS": "24842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1920000000-6019a6729b152dad288d"}, "peaks": [[55.3311, 13.0], [58.0284, 27.0], [59.012402, 143.0], [61.986698, 24.0], [64.585297, 15.0], [67.254799, 13.0], [72.319099, 12.0], [74.0233, 126.0], [94.979202, 16.0], [96.958702, 35.0], [99.055, 168.0], [100.002602, 16.0], [110.302399, 13.0], [116.9272, 903.0], [117.927399, 319.0], [118.925003, 128.0], [119.015602, 334.0], [119.023499, 26.0], [131.044098, 13.0], [143.045105, 629.0], [158.8918, 66.0], [159.892105, 14.0], [175.017105, 90.0], [175.042496, 66.0], [177.033096, 999.0], [177.901199, 19.0], [195.904999, 18.0], [196.993698, 30.0], [204.988205, 58.0], [224.9953, 102.0], [237.869202, 88.0], [238.869507, 29.0], [245.096207, 31.0], [255.880295, 172.0], [256.881104, 124.0], [275.107605, 215.0], [298.8508, 19.0], [333.8508, 21.0], [334.848694, 24.0], [335.076904, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 136.089 Da; putative annotation: N/A; putative formula: C9H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:1800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346382", "EXTRACTSCAN": "24843", "SCANS": "24843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8921000000-ef0d6399d2a0a6126a30"}, "peaks": [[57.033699, 359.0], [59.012798, 732.0], [69.0336, 224.0], [71.013, 446.0], [71.0494, 245.0], [72.992203, 886.0], [73.028397, 975.0], [75.007896, 657.0], [83.0494, 304.0], [85.028702, 335.0], [87.007896, 438.0], [87.044098, 401.0], [95.049202, 398.0], [97.028503, 561.0], [97.064903, 222.0], [99.007797, 341.0], [99.044403, 314.0], [101.023697, 375.0], [107.049202, 462.0], [109.065102, 387.0], [111.044197, 497.0], [113.023598, 480.0], [121.065002, 349.0], [123.044403, 445.0], [125.023499, 411.0], [125.059998, 314.0], [127.0392, 256.0], [135.080399, 252.0], [137.059799, 327.0], [139.075104, 238.0], [141.054596, 221.0], [147.080704, 264.0], [149.059692, 273.0], [151.076004, 358.0], [153.055206, 369.0], [161.060699, 264.0], [165.054901, 287.0], [167.070694, 333.0], [177.091797, 358.0], [191.106995, 239.0], [193.086395, 338.0], [203.1082, 219.0], [220.377304, 995.0], [221.0811, 222.0], [223.097305, 275.0], [237.113907, 242.0], [265.106689, 230.0], [337.130005, 253.0], [341.123108, 293.0], [373.1521, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 366.1168 Da; putative annotation: N/A; putative formula: C17H23N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346383", "EXTRACTSCAN": "24844", "SCANS": "24844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900200000-b74b9328097b9c150811"}, "peaks": [[71.011299, 103.0], [71.011902, 185.0], [71.012497, 253.0], [71.013, 209.0], [71.013603, 123.0], [85.027901, 94.0], [89.021599, 190.0], [89.0224, 324.0], [89.023201, 411.0], [89.024002, 314.0], [89.024803, 181.0], [101.023003, 93.0], [113.019501, 101.0], [113.020599, 353.0], [113.021698, 679.0], [113.022903, 999.0], [113.024002, 912.0], [113.0252, 564.0], [113.026299, 244.0], [119.031799, 100.0], [119.032997, 163.0], [119.034203, 176.0], [119.0355, 118.0], [139.037704, 128.0], [139.0392, 152.0], [139.040802, 109.0], [143.034607, 85.0], [157.044907, 103.0], [157.046799, 215.0], [157.048706, 333.0], [157.050507, 327.0], [157.052399, 210.0], [157.054306, 101.0], [161.039902, 185.0], [161.041901, 376.0], [161.043793, 574.0], [161.045807, 548.0], [161.047699, 345.0], [161.049606, 156.0], [179.049896, 100.0], [179.0522, 195.0], [179.054504, 287.0], [179.056702, 256.0], [179.059006, 157.0], [499.143402, 218.0], [499.153992, 404.0], [499.164612, 574.0], [499.175201, 501.0], [499.185699, 305.0], [499.196289, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 303.1845 Da; putative annotation: N/A; putative formula: C19H21N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346384", "EXTRACTSCAN": "24845", "SCANS": "24845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-3900200000-7c33e90e3026d42c3899"}, "peaks": [[59.012402, 140.0], [68.9944, 178.0], [68.994904, 137.0], [71.012398, 163.0], [72.9907, 163.0], [72.991302, 269.0], [72.991898, 317.0], [72.9925, 226.0], [75.0065, 232.0], [75.007103, 360.0], [75.007698, 364.0], [75.008301, 234.0], [85.028099, 172.0], [85.028801, 151.0], [89.0224, 151.0], [89.023201, 189.0], [89.024002, 141.0], [101.057701, 299.0], [101.058701, 504.0], [101.059601, 622.0], [101.0606, 460.0], [101.0616, 258.0], [103.000999, 150.0], [103.001999, 232.0], [103.002998, 230.0], [103.003998, 147.0], [112.981903, 404.0], [112.983101, 725.0], [112.9842, 999.0], [112.985298, 834.0], [112.986504, 499.0], [112.987602, 187.0], [113.020699, 218.0], [113.021797, 401.0], [113.022903, 570.0], [113.024101, 498.0], [113.0252, 302.0], [193.029297, 184.0], [193.031799, 328.0], [193.034393, 449.0], [193.036896, 370.0], [193.039398, 220.0], [394.149109, 156.0], [394.156494, 136.0], [496.195007, 330.0], [496.205505, 615.0], [496.215912, 885.0], [496.22641, 792.0], [496.236908, 490.0], [496.247406, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 292.0232 Da; putative annotation: N/A; putative formula: C14H4N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:6804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346385", "EXTRACTSCAN": "24846", "SCANS": "24846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-5951000000-c57f2aa2fc077ade9bf3"}, "peaks": [[51.5485, 135.0], [51.7257, 138.0], [54.876499, 148.0], [57.599998, 121.0], [59.013, 629.0], [59.2593, 134.0], [60.8993, 148.0], [70.2742, 161.0], [71.0131, 355.0], [85.665802, 149.0], [89.023903, 911.0], [91.912498, 173.0], [98.000702, 199.0], [98.685699, 162.0], [101.0242, 617.0], [109.029297, 195.0], [113.0243, 350.0], [119.034798, 276.0], [123.008499, 191.0], [125.024399, 765.0], [131.034805, 211.0], [136.671097, 163.0], [140.889801, 179.0], [152.011398, 667.0], [153.019302, 214.0], [153.055695, 254.0], [157.876495, 186.0], [163.004105, 202.0], [169.014206, 625.0], [176.1008, 195.0], [179.056198, 337.0], [207.094299, 180.0], [209.008698, 221.0], [233.009399, 591.0], [234.012802, 216.0], [246.808807, 182.0], [256.205414, 185.0], [265.035309, 999.0], [266.039612, 228.0], [275.019806, 227.0], [291.014404, 377.0], [299.383514, 170.0], [300.998505, 528.0], [347.885895, 196.0], [380.202515, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 656.3822 Da; putative annotation: N/A; putative formula: C40H52N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.438000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_15_11:scan:3413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346386", "EXTRACTSCAN": "24847", "SCANS": "24847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lkl-9721000000-c39db18e65734ff8f899"}, "peaks": [[59.0121, 560.0], [59.556198, 78.0], [66.906799, 999.0], [71.0121, 353.0], [75.551804, 80.0], [75.927101, 73.0], [85.027901, 152.0], [87.238503, 78.0], [89.022797, 457.0], [97.782303, 68.0], [98.278999, 79.0], [101.023003, 187.0], [103.181099, 79.0], [106.275597, 82.0], [107.134102, 76.0], [113.023003, 356.0], [125.023399, 115.0], [146.060303, 126.0], [150.041199, 116.0], [161.942093, 75.0], [178.072693, 103.0], [188.860504, 81.0], [191.055603, 845.0], [194.066803, 85.0], [197.695007, 82.0], [229.666199, 92.0], [237.580902, 72.0], [253.2173, 723.0], [254.093307, 77.0], [323.162201, 384.0], [358.29541, 90.0], [398.676514, 95.0], [426.292694, 82.0], [470.135193, 91.0], [471.110199, 76.0], [482.911011, 79.0], [532.457214, 77.0], [709.320984, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 171.9552 Da; putative annotation: N/A; putative formula: C8N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HB15_B_Pseudomonas_sp_URHB0015______Run73:scan:8112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346387", "EXTRACTSCAN": "24848", "SCANS": "24848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-7950000000-01b52516e9a16bf9b6a7"}, "peaks": [[68.778999, 609.0], [70.493103, 573.0], [81.103699, 680.0], [83.497704, 670.0], [103.385498, 755.0], [110.032799, 756.0], [130.598495, 739.0], [177.059906, 733.0], [215.909805, 693.0], [237.992798, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 46.0419 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:1549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346388", "EXTRACTSCAN": "24849", "SCANS": "24849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-8567640df61f39c3435b"}, "peaks": [[75.008698, 53.0], [76.0121, 15.0], [88.456398, 14.0], [107.2808, 13.0], [111.081703, 23.0], [112.0849, 56.0], [138.000595, 12.0], [152.373001, 12.0], [152.413696, 14.0], [161.520004, 13.0], [168.994797, 13.0], [169.759506, 11.0], [173.072998, 13.0], [173.082504, 56.0], [174.085907, 110.0], [177.074097, 13.0], [199.219803, 12.0], [202.078705, 999.0], [203.082108, 156.0], [215.837006, 11.0], [221.487793, 12.0], [248.121094, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 58.0543 Da; putative annotation: N/A; putative formula: C2H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_23b_NEG:scan:3270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346389", "EXTRACTSCAN": "24850", "SCANS": "24850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0940000000-688919f75b67bdcec6eb"}, "peaks": [[57.0336, 31.0], [59.025299, 16.0], [59.2533, 10.0], [78.958199, 11.0], [79.956398, 19.0], [85.028503, 25.0], [96.958801, 17.0], [103.919098, 21.0], [110.662102, 10.0], [138.018906, 42.0], [148.052597, 12.0], [177.0914, 264.0], [177.108902, 15.0], [178.013107, 14.0], [178.050293, 999.0], [179.058304, 12.0], [184.503006, 30.0], [184.999603, 59.0], [185.501694, 27.0], [185.999405, 19.0], [190.100098, 16.0], [192.115295, 461.0], [192.146301, 28.0], [207.052002, 13.0], [211.047607, 14.0], [217.086807, 19.0], [218.095993, 123.0], [219.521896, 13.0], [220.334305, 18.0], [220.360596, 37.0], [224.950394, 11.0], [235.539703, 39.0], [236.002808, 11.0], [236.037704, 24.0], [236.1035, 739.0], [236.171005, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 90.0314 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:MOE_Oct2019_neg_6602:scan:4298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346390", "EXTRACTSCAN": "24851", "SCANS": "24851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053u-4319400000-7f51097ef4189a0d0f7d"}, "peaks": [[53.616501, 62.0], [59.013302, 142.0], [61.029999, 68.0], [69.052597, 60.0], [71.431999, 67.0], [72.992798, 135.0], [77.495796, 67.0], [79.9571, 110.0], [80.964897, 178.0], [84.978897, 68.0], [85.029297, 65.0], [87.008698, 138.0], [89.136902, 62.0], [91.173798, 62.0], [96.959999, 164.0], [109.029602, 79.0], [115.920898, 154.0], [116.928398, 180.0], [126.904999, 103.0], [132.536499, 70.0], [138.937393, 73.0], [153.055695, 77.0], [161.096497, 59.0], [166.889404, 62.0], [166.926895, 75.0], [189.055405, 80.0], [190.565094, 73.0], [196.961899, 69.0], [207.848404, 197.0], [256.981506, 242.0], [296.5513, 75.0], [329.102692, 276.0], [336.233398, 74.0], [341.10199, 148.0], [343.118591, 999.0], [344.127197, 155.0], [355.115906, 85.0], [357.134186, 81.0], [359.114502, 433.0], [359.149292, 259.0], [365.160492, 97.0], [373.1297, 70.0], [374.137695, 347.0], [389.128815, 76.0], [389.158813, 90.0], [415.049988, 74.0], [432.988312, 102.0], [433.116486, 184.0], [433.151489, 867.0], [433.187988, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 154.0996 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H12:scan:715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346391", "EXTRACTSCAN": "24852", "SCANS": "24852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9540000000-781616008fdf57f461ff"}, "peaks": [[55.308498, 81.0], [57.033901, 143.0], [58.678398, 75.0], [59.013199, 782.0], [66.025803, 98.0], [67.059303, 87.0], [71.049797, 151.0], [71.365402, 90.0], [73.029198, 156.0], [74.320801, 76.0], [74.894203, 87.0], [83.050102, 185.0], [83.5784, 93.0], [84.6744, 104.0], [85.029297, 194.0], [87.044899, 206.0], [89.689003, 85.0], [93.370499, 103.0], [97.065697, 209.0], [99.044701, 200.0], [109.066399, 129.0], [111.045502, 89.0], [115.040199, 377.0], [116.087196, 88.0], [125.061203, 284.0], [128.894196, 93.0], [137.365494, 88.0], [153.092102, 119.0], [155.108093, 103.0], [159.065903, 122.0], [163.113495, 151.0], [181.124603, 124.0], [191.322906, 104.0], [198.898193, 96.0], [225.149002, 152.0], [227.128403, 133.0], [243.126495, 116.0], [258.8396, 103.0], [287.149902, 999.0], [287.56311, 110.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060\"\" (delta mass: 324.1016 Da; putative annotation: N/A; putative formula: C13H12N10O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_RE11_01_8385:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346392", "EXTRACTSCAN": "24853", "SCANS": "24853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901100000-1eb6fd36e720f253d23b"}, "peaks": [[123.046997, 999.0], [137.027603, 375.0], [151.034195, 205.0], [167.071198, 147.0], [179.030304, 136.0], [281.06601, 171.0], [355.106598, 216.0], [385.012787, 96.0], [493.140808, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 172.054 Da; putative annotation: N/A; putative formula: C4H8N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E4_NEG:scan:359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346393", "EXTRACTSCAN": "24854", "SCANS": "24854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5908000000-582aeefa291d8d658f16"}, "peaks": [[50.1269, 45.0], [57.033298, 80.0], [57.974098, 49.0], [59.012501, 58.0], [67.974197, 43.0], [71.012497, 53.0], [78.958, 48.0], [85.028099, 220.0], [101.023102, 206.0], [103.891197, 44.0], [129.017807, 395.0], [147.028793, 319.0], [163.753403, 43.0], [337.093994, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 44.0317 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346394", "EXTRACTSCAN": "24855", "SCANS": "24855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-2890000000-c8c5757f080b0253de63"}, "peaks": [[85.0298, 119.0], [88.042503, 81.0], [95.012703, 84.0], [97.028397, 339.0], [101.0728, 86.0], [115.079201, 92.0], [123.083, 191.0], [127.0429, 388.0], [142.104797, 205.0], [151.041504, 475.0], [185.050797, 468.0], [193.062103, 119.0], [200.136505, 122.0], [211.061005, 999.0], [229.029404, 390.0], [273.040894, 284.0], [273.054688, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Anhydrobrazilic Acid (delta mass: 70.0043 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:3231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346395", "EXTRACTSCAN": "24856", "SCANS": "24856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0390000000-a7de837c44aa7bb9007c"}, "peaks": [[115.052399, 35.0], [117.031998, 14.0], [131.055099, 23.0], [133.028702, 403.0], [141.035202, 16.0], [143.045303, 71.0], [145.0289, 40.0], [158.036407, 54.0], [159.0457, 207.0], [171.039795, 52.0], [182.043198, 13.0], [184.949799, 18.0], [187.038406, 211.0], [188.0466, 153.0], [197.020401, 41.0], [198.034103, 124.0], [199.037292, 65.0], [214.027496, 38.0], [215.034805, 546.0], [216.042206, 778.0], [226.030807, 168.0], [227.035797, 502.0], [231.068207, 249.0], [243.029297, 413.0], [244.037506, 999.0], [259.060211, 312.0], [288.029114, 217.0], [303.053192, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 114.0794 Da; putative annotation: N/A; putative formula: C5H10N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346396", "EXTRACTSCAN": "24857", "SCANS": "24857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-7900000000-bfcde9cfb92f04e180df"}, "peaks": [[52.0186, 30.0], [58.005699, 28.0], [58.029202, 138.0], [59.013199, 369.0], [66.034302, 55.0], [68.050102, 326.0], [69.562202, 27.0], [70.029404, 154.0], [71.013298, 260.0], [73.029198, 68.0], [74.459198, 31.0], [74.9618, 48.0], [76.327499, 29.0], [82.029503, 712.0], [84.045303, 374.0], [86.0242, 43.0], [86.060898, 105.0], [88.040199, 64.0], [89.024498, 74.0], [92.042198, 42.0], [98.510101, 32.0], [100.040604, 79.0], [101.021797, 159.0], [112.031799, 197.0], [113.063599, 223.0], [125.0569, 103.0], [125.547897, 32.0], [128.019806, 46.0], [130.036499, 443.0], [130.045593, 39.0], [143.032593, 48.0], [143.069107, 307.0], [145.048294, 325.0], [170.033905, 106.0], [180.076996, 408.0], [187.062698, 999.0], [187.079407, 71.0], [188.000198, 197.0], [241.411606, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 36.1854 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_499:scan:6012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346397", "EXTRACTSCAN": "24858", "SCANS": "24858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kii-9510000000-3effab6449039ee8ae18"}, "peaks": [[53.1898, 289.0], [59.013199, 596.0], [71.013298, 655.0], [73.029198, 620.0], [78.365898, 401.0], [85.029297, 560.0], [87.2267, 376.0], [101.0243, 999.0], [109.141296, 388.0], [127.111298, 374.0], [137.784897, 392.0], [284.829895, 353.0], [288.247986, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 25.9587 Da; putative annotation: N/A; putative formula: C6H10N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_071:scan:1486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346398", "EXTRACTSCAN": "24859", "SCANS": "24859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9620000000-6f4772ae6405ef4cb91d"}, "peaks": [[57.0341, 592.0], [59.013599, 999.0], [65.538902, 252.0], [71.013199, 437.0], [72.992897, 555.0], [75.0084, 391.0], [83.049797, 484.0], [85.028801, 607.0], [87.008301, 654.0], [94.974899, 243.0], [97.028999, 463.0], [101.026001, 287.0], [108.3274, 312.0], [111.044998, 341.0], [119.033096, 371.0], [137.061905, 317.0], [147.080505, 553.0], [154.663406, 290.0], [161.099304, 317.0], [173.097397, 702.0], [191.109299, 539.0], [217.085007, 577.0], [217.128006, 413.0], [279.125488, 379.0], [323.090912, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULOSE (delta mass: 80.0261 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E40_NEG:scan:1763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346399", "EXTRACTSCAN": "24860", "SCANS": "24860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-7950000000-12df158e49dda545ff65"}, "peaks": [[59.012501, 536.0], [65.0383, 86.0], [67.017502, 152.0], [68.996803, 226.0], [69.033203, 175.0], [70.487, 132.0], [71.012497, 418.0], [71.048897, 74.0], [73.028198, 129.0], [81.033096, 94.0], [83.048798, 277.0], [85.028099, 113.0], [93.032997, 118.0], [95.012497, 72.0], [95.048897, 379.0], [97.028099, 547.0], [97.064903, 112.0], [101.023003, 140.0], [107.048798, 182.0], [109.027901, 185.0], [109.064301, 113.0], [111.007401, 339.0], [111.043701, 258.0], [113.022903, 72.0], [115.0383, 80.0], [121.064301, 92.0], [123.043503, 123.0], [125.059196, 140.0], [127.038399, 163.0], [127.075203, 79.0], [135.043701, 89.0], [137.022995, 90.0], [137.059204, 157.0], [139.038193, 262.0], [153.054398, 135.0], [153.090805, 211.0], [155.070007, 71.0], [165.054703, 124.0], [171.028503, 732.0], [179.069504, 96.0], [183.065201, 134.0], [197.080795, 182.0], [199.060196, 282.0], [215.018997, 514.0], [215.091293, 142.0], [227.055298, 164.0], [241.070602, 203.0], [259.009399, 125.0], [259.081696, 999.0], [259.118286, 478.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 52.0309 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346400", "EXTRACTSCAN": "24861", "SCANS": "24861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7950000000-bc1973312fae81faac28"}, "peaks": [[59.0126, 168.0], [61.077801, 57.0], [61.366901, 65.0], [69.033302, 217.0], [69.684303, 55.0], [71.012299, 137.0], [72.991898, 124.0], [73.028, 60.0], [74.933197, 59.0], [79.9562, 79.0], [81.033401, 84.0], [83.012497, 141.0], [83.048897, 229.0], [85.028198, 150.0], [85.064796, 71.0], [89.509598, 54.0], [93.033501, 192.0], [95.012398, 62.0], [95.048897, 295.0], [97.028198, 177.0], [97.064796, 95.0], [97.766602, 57.0], [99.007599, 99.0], [106.313904, 67.0], [109.028198, 173.0], [109.064201, 137.0], [111.007301, 92.0], [111.043701, 214.0], [113.023201, 178.0], [113.059601, 146.0], [121.064499, 89.0], [125.022797, 107.0], [125.059097, 74.0], [127.038498, 56.0], [139.038696, 999.0], [139.074905, 233.0], [141.017593, 71.0], [153.054199, 220.0], [165.018204, 75.0], [183.029099, 62.0], [183.065506, 74.0], [183.152695, 69.0], [199.059692, 78.0], [201.039398, 95.0], [201.075302, 136.0], [203.102203, 59.0], [215.055298, 139.0], [227.056, 148.0], [245.029404, 417.0], [245.066406, 820.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 108.0579 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S57_neg_2:scan:724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346401", "EXTRACTSCAN": "24862", "SCANS": "24862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6960000000-593b983a5a5f8b8ed0a5"}, "peaks": [[57.0336, 276.0], [59.012798, 566.0], [71.012802, 297.0], [72.991997, 287.0], [73.028603, 310.0], [75.007797, 140.0], [80.964104, 215.0], [83.049103, 166.0], [85.028603, 464.0], [87.007896, 271.0], [87.044502, 199.0], [95.049698, 148.0], [97.028503, 386.0], [99.044296, 317.0], [101.023499, 426.0], [109.064796, 166.0], [111.044502, 274.0], [123.044701, 353.0], [123.080902, 143.0], [125.034798, 185.0], [125.060402, 408.0], [127.039398, 209.0], [135.044907, 242.0], [135.080994, 220.0], [137.059998, 258.0], [139.039703, 278.0], [139.075195, 255.0], [141.054901, 144.0], [149.023804, 314.0], [149.060104, 193.0], [151.076202, 281.0], [153.055405, 241.0], [153.091797, 186.0], [155.070297, 151.0], [161.096207, 139.0], [163.076797, 144.0], [165.055099, 163.0], [165.091995, 207.0], [179.070602, 216.0], [179.106506, 199.0], [205.085907, 208.0], [207.065903, 339.0], [221.891602, 332.0], [223.098099, 270.0], [241.108994, 268.0], [241.136398, 398.0], [267.086395, 216.0], [284.959198, 210.0], [285.098785, 999.0], [285.129486, 897.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Phe (delta mass: 276.1111 Da; putative annotation: Glu-Phe; putative formula: C14H16N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:5250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346402", "EXTRACTSCAN": "24863", "SCANS": "24863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0890020000-303456310d9b7716cf16"}, "peaks": [[63.249802, 17.0], [92.064697, 16.0], [109.040199, 10.0], [125.512398, 10.0], [127.0513, 165.0], [128.035294, 989.0], [128.042603, 19.0], [147.044601, 17.0], [158.082397, 20.0], [161.078094, 11.0], [164.071396, 79.0], [214.087906, 47.0], [231.1138, 32.0], [239.067596, 95.0], [245.588394, 13.0], [249.124496, 14.0], [264.456696, 11.0], [270.759003, 11.0], [273.088409, 17.0], [274.11969, 16.0], [275.07959, 13.0], [275.103912, 999.0], [280.965088, 13.0], [292.132294, 19.0], [293.115204, 58.0], [347.908997, 11.0], [422.169006, 13.0], [518.40802, 15.0], [551.215088, 63.0], [569.226318, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 38.064 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_20_HILICneg:scan:11846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346403", "EXTRACTSCAN": "24864", "SCANS": "24864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-5859000000-4525561637f6e90b7b5b"}, "peaks": [[44.705601, 201.0], [50.5154, 203.0], [59.014, 299.0], [60.278599, 196.0], [71.014503, 198.0], [89.024696, 429.0], [113.025002, 606.0], [161.045898, 336.0], [173.654205, 204.0], [179.056793, 396.0], [181.073105, 494.0], [187.109207, 616.0], [212.121399, 216.0], [217.027206, 204.0], [217.120804, 296.0], [289.140594, 999.0], [331.140198, 210.0], [338.986389, 226.0], [341.110199, 618.0], [379.005188, 193.0], [379.086212, 976.0], [379.165894, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 107.0008 Da; putative annotation: N/A; putative formula: C5HNO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346404", "EXTRACTSCAN": "24865", "SCANS": "24865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-5930000000-8c5dd22e067fb1030842"}, "peaks": [[54.002399, 62.0], [59.012798, 999.0], [60.0163, 214.0], [60.164001, 66.0], [71.012802, 74.0], [78.901901, 63.0], [88.039597, 61.0], [88.709099, 54.0], [89.023598, 507.0], [90.026604, 169.0], [92.076202, 58.0], [99.007401, 70.0], [101.023598, 161.0], [102.026802, 69.0], [108.774696, 69.0], [110.023804, 121.0], [110.855598, 56.0], [112.0401, 69.0], [117.018501, 137.0], [128.034607, 255.0], [132.038895, 68.0], [140.034103, 91.0], [154.050095, 114.0], [156.029495, 136.0], [163.061005, 588.0], [164.063293, 894.0], [167.045502, 704.0], [180.063507, 69.0], [182.082001, 254.0], [208.061295, 85.0], [224.086304, 130.0], [226.071594, 139.0], [270.059113, 490.0], [270.1091, 644.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 208.0855 Da; putative annotation: N/A; putative formula: C11H8N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:19_b2t2_wt:scan:744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346405", "EXTRACTSCAN": "24866", "SCANS": "24866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-bc6b8a1379701c6594db"}, "peaks": [[59.5005, 132.0], [70.577599, 120.0], [92.862396, 124.0], [102.3424, 132.0], [137.1073, 157.0], [160.051193, 685.0], [161.058807, 999.0], [162.067001, 247.0], [175.564697, 132.0], [286.835999, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 174.1049 Da; putative annotation: N/A; putative formula: C5H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_66:scan:2818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346406", "EXTRACTSCAN": "24867", "SCANS": "24867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9441000000-fe58052500cf94c5712c"}, "peaks": [[57.034, 970.0], [59.013302, 999.0], [69.034103, 173.0], [71.013603, 168.0], [71.049599, 309.0], [72.992599, 343.0], [73.028999, 462.0], [78.918297, 343.0], [80.916298, 444.0], [80.9645, 157.0], [83.049698, 274.0], [85.0289, 333.0], [87.008202, 477.0], [87.0448, 183.0], [95.049599, 262.0], [96.959702, 244.0], [97.029099, 159.0], [97.0653, 244.0], [99.0448, 221.0], [109.0653, 263.0], [111.044601, 188.0], [113.024101, 176.0], [119.086197, 253.0], [121.065201, 221.0], [123.0811, 202.0], [125.060204, 349.0], [135.0811, 215.0], [137.096497, 292.0], [149.097198, 159.0], [161.097397, 154.0], [163.076508, 156.0], [175.1129, 235.0], [177.128601, 173.0], [187.112503, 176.0], [189.128006, 177.0], [191.107498, 228.0], [201.128799, 185.0], [201.165405, 169.0], [203.143997, 255.0], [205.123703, 214.0], [217.159302, 152.0], [219.139099, 397.0], [219.175797, 328.0], [245.154694, 525.0], [263.129303, 199.0], [263.165588, 470.0], [289.145111, 172.0], [307.155792, 348.0], [351.145813, 329.0], [351.18631, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 442.2575 Da; putative annotation: N/A; putative formula: C24H42O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E3_13:scan:1133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346407", "EXTRACTSCAN": "24868", "SCANS": "24868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9610000000-e65111b2d6319073bc17"}, "peaks": [[57.0494, 69.0], [59.010601, 91.0], [59.013199, 999.0], [61.028801, 404.0], [63.8396, 67.0], [71.013397, 146.0], [73.028801, 172.0], [77.507103, 65.0], [77.511703, 88.0], [81.034103, 82.0], [94.601196, 95.0], [97.029198, 175.0], [105.055702, 535.0], [109.029404, 493.0], [112.010902, 70.0], [115.040298, 110.0], [132.753494, 73.0], [145.050705, 218.0], [145.061798, 78.0], [149.081604, 86.0], [205.856293, 85.0], [207.838196, 84.0], [277.128204, 113.0], [281.160309, 136.0], [395.627502, 99.0], [453.235596, 88.0], [497.259888, 139.0], [548.413818, 96.0], [585.306519, 165.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 267.0033 Da; putative annotation: N/A; putative formula: C12H5N5O-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:7694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346408", "EXTRACTSCAN": "24869", "SCANS": "24869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxs-3982000000-b2f42a721178b3e8a80a"}, "peaks": [[59.013199, 218.0], [71.013298, 250.0], [73.028999, 96.0], [75.008301, 70.0], [85.029099, 155.0], [89.024101, 217.0], [95.013702, 110.0], [99.008598, 78.0], [101.0243, 415.0], [113.024498, 176.0], [119.035301, 55.0], [123.008797, 270.0], [124.016701, 50.0], [125.024399, 396.0], [131.034897, 495.0], [161.045502, 205.0], [163.003693, 54.0], [166.998703, 74.0], [169.014206, 877.0], [170.0177, 61.0], [173.045395, 79.0], [175.040604, 94.0], [179.056396, 53.0], [201.113495, 52.0], [203.107697, 815.0], [209.009399, 137.0], [217.014099, 53.0], [219.029694, 58.0], [221.118393, 51.0], [229.014496, 59.0], [231.030396, 53.0], [247.024902, 61.0], [249.040695, 114.0], [249.134293, 999.0], [250.137894, 188.0], [257.010193, 87.0], [274.011688, 55.0], [275.019714, 284.0], [275.991486, 61.0], [287.020294, 62.0], [291.014801, 84.0], [300.998901, 459.0], [302.002197, 84.0], [336.030212, 178.0], [374.028992, 72.0], [381.176697, 128.0], [390.041412, 80.0], [412.035706, 199.0], [412.537292, 84.0], [413.039703, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 264.1002 Da; putative annotation: N/A; putative formula: C15H20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:1943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346409", "EXTRACTSCAN": "24870", "SCANS": "24870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dv-9861200000-7f2aefa876301f72ccb2"}, "peaks": [[57.0336, 341.0], [59.012901, 707.0], [71.012802, 257.0], [72.992203, 551.0], [73.028503, 999.0], [75.007797, 316.0], [78.958, 319.0], [85.028503, 339.0], [87.007896, 591.0], [87.044197, 275.0], [95.0495, 256.0], [97.028503, 395.0], [99.007599, 345.0], [107.0494, 322.0], [111.044098, 290.0], [113.023598, 255.0], [121.065002, 290.0], [123.044403, 328.0], [125.023499, 321.0], [125.059898, 260.0], [137.060196, 350.0], [149.060501, 302.0], [151.075699, 271.0], [163.076096, 287.0], [173.096497, 300.0], [175.076202, 340.0], [177.091904, 331.0], [179.070999, 316.0], [189.091507, 456.0], [191.070694, 285.0], [191.108597, 254.0], [201.092102, 304.0], [203.107193, 343.0], [205.086807, 258.0], [217.085999, 347.0], [217.122498, 256.0], [219.017593, 745.0], [233.080307, 255.0], [233.118301, 323.0], [245.118301, 299.0], [247.097504, 277.0], [259.132996, 245.0], [261.113312, 323.0], [263.093811, 268.0], [303.122314, 252.0], [303.156189, 246.0], [365.122101, 250.0], [397.149109, 383.0], [441.127289, 552.0], [441.191895, 831.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutathione, reduced (delta mass: 79.9596 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:3793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346410", "EXTRACTSCAN": "24871", "SCANS": "24871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-0819000000-acbc1f6912e5e5221efc"}, "peaks": [[128.035904, 817.0], [143.046799, 152.0], [160.007401, 401.0], [179.050903, 722.0], [272.087494, 419.0], [304.068695, 332.0], [306.081512, 999.0], [386.0289, 436.0], [386.041687, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 162.1772 Da; putative annotation: N/A; putative formula: C13H22O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:12115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346411", "EXTRACTSCAN": "24872", "SCANS": "24872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-7921000000-a0a450c7f0b7a69d7b3e"}, "peaks": [[50.3587, 84.0], [59.013, 477.0], [64.812599, 97.0], [66.281403, 85.0], [67.218697, 103.0], [68.762802, 104.0], [72.917099, 103.0], [73.680199, 97.0], [74.607101, 96.0], [78.398804, 114.0], [82.953499, 95.0], [89.764397, 105.0], [97.065697, 107.0], [100.797699, 108.0], [140.6492, 119.0], [143.587799, 131.0], [148.956696, 129.0], [171.102798, 215.0], [173.045807, 127.0], [180.609406, 116.0], [191.056, 999.0], [233.191406, 300.0], [265.951508, 117.0], [279.195587, 133.0], [307.190796, 126.0], [353.233795, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 25.979 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A5M_Neg_MS2_rep3:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346412", "EXTRACTSCAN": "24873", "SCANS": "24873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-8940000000-39171d0788831cc2b780"}, "peaks": [[58.029301, 188.0], [59.013302, 334.0], [70.029297, 68.0], [71.013298, 999.0], [72.9925, 96.0], [73.0289, 76.0], [75.008102, 282.0], [80.9646, 92.0], [82.029198, 103.0], [84.044701, 98.0], [85.028603, 131.0], [86.000298, 95.0], [87.008003, 149.0], [88.039803, 46.0], [94.029099, 62.0], [95.013, 418.0], [98.060303, 55.0], [99.007896, 94.0], [100.039497, 873.0], [101.023499, 211.0], [108.044701, 228.0], [110.024002, 84.0], [112.039497, 282.0], [114.055298, 135.0], [124.039703, 76.0], [126.055298, 186.0], [128.034607, 143.0], [136.039703, 543.0], [140.0345, 117.0], [142.0504, 70.0], [144.065903, 80.0], [154.050293, 107.0], [160.076202, 67.0], [166.0504, 44.0], [176.091904, 129.0], [178.269501, 64.0], [178.278595, 70.0], [186.076004, 127.0], [202.071198, 42.0], [204.065796, 59.0], [204.076706, 58.0], [204.086502, 358.0], [204.101807, 66.0], [216.086105, 65.0], [218.102203, 51.0], [248.021896, 45.0], [248.054901, 56.0], [248.075897, 707.0], [248.112701, 161.0], [248.127106, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 446.0406 Da; putative annotation: N/A; putative formula: C10H14N4O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B4:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346413", "EXTRACTSCAN": "24874", "SCANS": "24874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-8901010100-2dee380d68a604ba3901"}, "peaks": [[50.688702, 12.0], [57.6464, 12.0], [59.014099, 31.0], [71.014, 18.0], [72.9935, 54.0], [73.0299, 96.0], [73.986603, 13.0], [78.125504, 13.0], [85.0298, 92.0], [87.009102, 341.0], [95.013802, 13.0], [96.960503, 999.0], [101.024803, 35.0], [103.040604, 25.0], [110.976196, 243.0], [113.025002, 146.0], [115.004204, 98.0], [129.020294, 19.0], [131.035599, 184.0], [147.5793, 13.0], [157.014999, 132.0], [158.919205, 12.0], [165.487106, 12.0], [175.005905, 16.0], [175.011597, 13.0], [175.025497, 612.0], [178.122803, 14.0], [193.036102, 151.0], [200.503204, 14.0], [217.037292, 33.0], [237.757095, 14.0], [273.027588, 14.0], [291.036591, 21.0], [307.069611, 23.0], [333.048615, 17.0], [351.058014, 308.0], [467.071411, 14.0], [527.091003, 245.0], [597.132812, 17.0], [699.165527, 22.0], [703.120605, 186.0], [717.169128, 35.0], [771.186096, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 25.9792 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:8141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346414", "EXTRACTSCAN": "24875", "SCANS": "24875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-3911000000-0abd0fd051c730c03e4b"}, "peaks": [[50.427399, 156.0], [51.0275, 147.0], [56.8284, 141.0], [57.7785, 182.0], [61.3871, 149.0], [62.9091, 148.0], [71.013199, 205.0], [74.176903, 173.0], [75.140602, 166.0], [91.912201, 258.0], [91.914803, 401.0], [93.641602, 165.0], [97.956497, 173.0], [107.000504, 174.0], [107.128304, 164.0], [107.894798, 218.0], [109.029404, 999.0], [109.858002, 168.0], [121.029297, 414.0], [125.446899, 171.0], [129.316895, 188.0], [137.024399, 266.0], [141.052902, 158.0], [141.669693, 166.0], [143.867294, 180.0], [152.080093, 229.0], [155.611099, 194.0], [161.061493, 172.0], [162.032196, 178.0], [163.2939, 211.0], [166.944107, 168.0], [169.014099, 219.0], [170.182297, 179.0], [174.956696, 178.0], [181.787292, 165.0], [184.954102, 164.0], [187.039795, 227.0], [189.055801, 212.0], [191.035004, 649.0], [205.086807, 428.0], [214.825104, 223.0], [223.061798, 252.0], [258.633301, 215.0], [321.075989, 223.0], [327.124298, 584.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 52.0226 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346415", "EXTRACTSCAN": "24876", "SCANS": "24876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8931000000-8a7f60ad362eae35ebe9"}, "peaks": [[59.012798, 999.0], [67.5466, 249.0], [69.033401, 309.0], [71.012802, 396.0], [72.992104, 844.0], [73.028503, 256.0], [75.008003, 253.0], [78.1493, 243.0], [85.028503, 451.0], [87.007797, 858.0], [94.129898, 285.0], [95.049202, 236.0], [96.959099, 303.0], [98.023697, 244.0], [99.007896, 268.0], [100.039398, 412.0], [101.023598, 319.0], [103.072502, 226.0], [107.049301, 240.0], [109.065201, 278.0], [110.023804, 456.0], [111.044296, 246.0], [112.039597, 371.0], [113.023499, 267.0], [116.927803, 402.0], [122.059998, 268.0], [123.044502, 310.0], [125.023399, 245.0], [125.059898, 254.0], [132.391098, 242.0], [137.060104, 243.0], [149.096603, 260.0], [151.0755, 266.0], [154.050598, 220.0], [161.096497, 307.0], [163.039093, 311.0], [187.1129, 363.0], [191.071701, 223.0], [201.0914, 249.0], [205.122498, 401.0], [209.702103, 688.0], [222.076996, 249.0], [229.123199, 385.0], [230.118607, 343.0], [260.932495, 237.0], [273.114105, 391.0], [303.513092, 229.0], [335.11319, 514.0], [379.104614, 373.0], [379.139313, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 360.0827 Da; putative annotation: N/A; putative formula: C15H16N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250ML_2NEG2:scan:166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346416", "EXTRACTSCAN": "24877", "SCANS": "24877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066s-9542030000-3ba80f0c4815ac996b74"}, "peaks": [[57.908798, 109.0], [59.013, 362.0], [59.868301, 102.0], [71.013, 355.0], [72.359398, 110.0], [85.028503, 209.0], [89.023499, 473.0], [96.959099, 999.0], [98.937202, 112.0], [101.023499, 443.0], [113.023598, 570.0], [119.034302, 234.0], [193.072098, 387.0], [199.698395, 103.0], [203.561203, 96.0], [217.627304, 245.0], [217.652298, 750.0], [289.095612, 131.0], [289.420013, 135.0], [303.152008, 192.0], [355.125793, 513.0], [473.07309, 102.0], [507.610504, 113.0], [517.177002, 936.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 272.1773 Da; putative annotation: N/A; putative formula: C18H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346417", "EXTRACTSCAN": "24878", "SCANS": "24878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9550600000-3b47a34bff9e2f5ffd71"}, "peaks": [[71.012299, 163.0], [72.9916, 125.0], [75.007301, 549.0], [82.952599, 64.0], [83.012299, 20.0], [84.9496, 12.0], [85.028, 399.0], [87.007202, 116.0], [89.023102, 18.0], [95.012398, 72.0], [99.007301, 97.0], [103.002296, 30.0], [111.0075, 40.0], [113.023003, 386.0], [115.002296, 46.0], [116.010201, 83.0], [117.017899, 35.0], [125.095703, 41.0], [129.018097, 38.0], [139.002502, 25.0], [141.127197, 67.0], [145.064499, 34.0], [153.126801, 11.0], [157.012894, 60.0], [175.023804, 82.0], [271.1698, 39.0], [273.186493, 46.0], [289.180786, 952.0], [347.185791, 14.0], [403.213013, 46.0], [447.202301, 45.0], [465.212311, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 111.0569 Da; putative annotation: N/A; putative formula: C3H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:5002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346418", "EXTRACTSCAN": "24879", "SCANS": "24879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l6s-5940000000-cdc1ef9b40be03a34131"}, "peaks": [[51.176399, 15.0], [58.028301, 16.0], [58.947201, 17.0], [59.012299, 551.0], [59.015701, 30.0], [61.986698, 23.0], [66.126198, 19.0], [71.012299, 75.0], [71.691399, 18.0], [72.213097, 21.0], [74.023201, 123.0], [78.957603, 31.0], [79.867203, 18.0], [84.0438, 22.0], [86.5765, 17.0], [87.054802, 253.0], [89.022697, 183.0], [89.923897, 20.0], [90.931503, 31.0], [96.967697, 36.0], [99.054703, 30.0], [101.022697, 317.0], [101.070297, 237.0], [106.927299, 22.0], [110.973801, 47.0], [114.544502, 21.0], [116.048698, 76.0], [116.918198, 19.0], [116.926804, 292.0], [119.033302, 297.0], [127.049599, 56.0], [134.997803, 22.0], [142.064194, 23.0], [145.059998, 819.0], [149.485794, 19.0], [150.946701, 36.0], [163.169601, 18.0], [177.901505, 44.0], [181.894897, 65.0], [192.957001, 277.0], [193.0336, 26.0], [203.080399, 80.0], [213.074997, 18.0], [214.894608, 58.0], [223.134705, 31.0], [227.066605, 25.0], [230.128204, 89.0], [238.944504, 46.0], [274.022614, 60.0], [274.117889, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\" (delta mass: 79.9575 Da; putative annotation: N/A; putative formula: H2OP2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:4055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346419", "EXTRACTSCAN": "24880", "SCANS": "24880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-4490000000-ea4803681afe27936b6c"}, "peaks": [[50.008999, 52.0], [50.064301, 66.0], [51.638599, 58.0], [56.1763, 58.0], [57.0285, 53.0], [60.343498, 54.0], [60.376499, 56.0], [79.956001, 274.0], [80.963699, 104.0], [81.035202, 64.0], [90.5998, 66.0], [93.062103, 69.0], [147.807205, 73.0], [153.481094, 68.0], [160.051498, 96.0], [175.075699, 652.0], [191.070099, 77.0], [201.055695, 75.0], [204.042603, 265.0], [219.066498, 999.0], [219.085098, 106.0], [219.102295, 78.0], [292.161285, 79.0], [299.023407, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 255.9011 Da; putative annotation: N/A; putative formula: C6H8O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000797:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346420", "EXTRACTSCAN": "24881", "SCANS": "24881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-3491070000-353087d752b8a085d856"}, "peaks": [[59.012501, 631.0], [61.9869, 13.0], [71.012398, 30.0], [89.022903, 69.0], [101.0196, 12.0], [101.023102, 398.0], [115.038696, 40.0], [119.033501, 38.0], [143.033997, 23.0], [152.988907, 12.0], [152.994293, 170.0], [161.0448, 29.0], [179.055603, 83.0], [180.989304, 22.0], [196.037094, 13.0], [224.068207, 33.0], [237.221802, 48.0], [254.248505, 28.0], [255.231995, 145.0], [256.236511, 10.0], [263.238007, 44.0], [271.210785, 154.0], [279.232086, 15.0], [280.264191, 149.0], [281.248199, 329.0], [282.252899, 227.0], [283.266602, 123.0], [284.267212, 30.0], [296.260101, 15.0], [297.278595, 461.0], [298.283386, 65.0], [312.297913, 13.0], [341.10849, 355.0], [358.241302, 13.0], [417.240387, 31.0], [480.306702, 47.0], [504.475708, 34.0], [506.491089, 56.0], [522.353516, 368.0], [523.357971, 56.0], [536.506287, 999.0], [537.510376, 79.0], [597.119812, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 253.1103 Da; putative annotation: N/A; putative formula: C16H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_B9:scan:919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346421", "EXTRACTSCAN": "24882", "SCANS": "24882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-9114010000-3b3a5b76867de859d01e"}, "peaks": [[59.013, 521.0], [67.798599, 402.0], [71.0131, 493.0], [79.025803, 408.0], [89.024002, 999.0], [119.035103, 398.0], [290.916412, 509.0], [341.100586, 525.0], [371.150391, 943.0], [573.986816, 458.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 236.1777 Da; putative annotation: N/A; putative formula: C15H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346422", "EXTRACTSCAN": "24883", "SCANS": "24883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9513000000-2770f2c3ee7124581dba"}, "peaks": [[57.033501, 468.0], [59.012798, 999.0], [69.033501, 198.0], [71.012802, 229.0], [71.048798, 203.0], [72.991997, 388.0], [73.028397, 490.0], [75.007698, 288.0], [81.033401, 168.0], [83.049103, 624.0], [85.028397, 433.0], [85.065201, 185.0], [87.007797, 467.0], [87.044197, 226.0], [95.048798, 200.0], [97.028503, 277.0], [97.064796, 181.0], [99.0439, 512.0], [101.023201, 217.0], [101.059601, 329.0], [109.064796, 444.0], [111.044098, 252.0], [112.9842, 287.0], [113.023102, 169.0], [113.059196, 242.0], [115.038902, 264.0], [121.064697, 207.0], [123.044296, 174.0], [125.060097, 368.0], [137.059906, 307.0], [139.076202, 190.0], [141.054001, 176.0], [145.049698, 210.0], [153.091095, 192.0], [191.106293, 259.0], [201.055298, 179.0], [218.886505, 374.0], [218.912201, 257.0], [221.116302, 193.0], [269.154114, 209.0], [277.180511, 190.0], [311.128601, 193.0], [323.152313, 166.0], [333.134888, 200.0], [337.202209, 208.0], [341.157593, 178.0], [355.210388, 170.0], [357.172791, 227.0], [381.194794, 231.0], [399.200714, 967.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 248.1247 Da; putative annotation: N/A; putative formula: C8H12N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Da.gl._1-A,8_01_16802:scan:747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346423", "EXTRACTSCAN": "24884", "SCANS": "24884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-1390000000-75daddc65a2faf338dff"}, "peaks": [[63.439201, 76.0], [94.017998, 70.0], [94.976898, 74.0], [96.960701, 298.0], [101.025803, 73.0], [123.0662, 79.0], [138.965607, 162.0], [157.106003, 108.0], [167.104599, 65.0], [174.028198, 83.0], [182.049393, 81.0], [185.138306, 198.0], [186.005005, 70.0], [186.141602, 68.0], [193.051605, 246.0], [195.061996, 70.0], [195.123795, 68.0], [198.990601, 369.0], [201.061707, 74.0], [202.068893, 102.0], [203.026703, 71.0], [203.074402, 73.0], [205.094604, 79.0], [209.0858, 134.0], [210.055496, 173.0], [211.070297, 89.0], [212.074799, 78.0], [215.137894, 76.0], [217.110901, 193.0], [226.123306, 71.0], [227.0849, 83.0], [230.115097, 151.0], [233.135605, 65.0], [235.968307, 81.0], [240.999207, 233.0], [241.088699, 99.0], [245.171204, 78.0], [247.134201, 999.0], [248.136795, 346.0], [259.014099, 823.0], [262.019714, 70.0], [262.121002, 126.0], [287.121704, 89.0], [292.242615, 79.0], [296.455597, 71.0], [314.008514, 70.0], [317.113007, 74.0], [342.274994, 87.0], [399.285889, 81.0], [507.157593, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346424", "EXTRACTSCAN": "24885", "SCANS": "24885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9500000000-af2f07827f7bccc782dd"}, "peaks": [[55.018002, 51.0], [57.0336, 289.0], [59.009899, 26.0], [59.013, 999.0], [62.954399, 19.0], [67.017998, 36.0], [68.997398, 60.0], [69.033798, 45.0], [71.0131, 709.0], [72.992401, 88.0], [73.028702, 173.0], [75.008102, 90.0], [81.034103, 33.0], [83.008598, 32.0], [83.013, 160.0], [83.049698, 26.0], [85.0289, 356.0], [87.008102, 142.0], [89.023903, 53.0], [97.029404, 41.0], [99.0084, 531.0], [99.044998, 125.0], [101.024002, 146.0], [109.029701, 21.0], [111.0009, 27.0], [111.008598, 566.0], [111.045403, 74.0], [112.988098, 26.0], [113.024399, 67.0], [115.0037, 78.0], [124.548599, 19.0], [125.0243, 139.0], [127.039597, 22.0], [129.019196, 640.0], [129.055801, 26.0], [131.034607, 54.0], [132.930099, 24.0], [141.019196, 73.0], [143.035004, 91.0], [152.9814, 25.0], [153.019501, 66.0], [155.034805, 44.0], [159.030502, 25.0], [159.066605, 29.0], [171.029205, 41.0], [173.008698, 121.0], [173.046494, 36.0], [226.719803, 22.0], [233.030807, 69.0], [233.066299, 140.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 140.0843 Da; putative annotation: N/A; putative formula: C8H12O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N7_neg_1:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346425", "EXTRACTSCAN": "24886", "SCANS": "24886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-8923000000-2f9ff535b9989a3fcf50"}, "peaks": [[52.733398, 111.0], [57.0336, 194.0], [59.012798, 241.0], [71.012901, 195.0], [73.028702, 257.0], [79.956497, 711.0], [80.964401, 163.0], [85.028397, 259.0], [87.008003, 132.0], [99.044098, 188.0], [101.023499, 999.0], [115.038399, 102.0], [116.308899, 104.0], [120.256699, 102.0], [121.029404, 115.0], [124.953201, 126.0], [125.060303, 251.0], [125.523499, 111.0], [137.060303, 132.0], [139.075195, 208.0], [172.317703, 118.0], [181.087601, 156.0], [221.082596, 129.0], [248.803894, 99.0], [255.124496, 404.0], [257.098694, 129.0], [301.041199, 147.0], [301.083588, 364.0], [301.122498, 149.0], [301.169495, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 110.0736 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S26_neg_2:scan:747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346426", "EXTRACTSCAN": "24887", "SCANS": "24887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-8913000000-9e692f3028bd3117bbae"}, "peaks": [[58.688202, 164.0], [59.013, 475.0], [68.444801, 160.0], [71.013, 401.0], [73.028603, 605.0], [79.956703, 222.0], [80.075302, 161.0], [80.915398, 178.0], [80.964401, 468.0], [83.0494, 256.0], [83.056999, 162.0], [85.028603, 607.0], [87.008003, 410.0], [95.0495, 165.0], [97.028503, 247.0], [99.044296, 198.0], [101.023903, 165.0], [109.027901, 206.0], [109.065201, 260.0], [111.044502, 301.0], [121.065697, 200.0], [123.044197, 377.0], [125.059502, 394.0], [127.038696, 182.0], [135.079895, 195.0], [137.060699, 303.0], [139.039993, 166.0], [139.075806, 292.0], [145.049896, 219.0], [149.060196, 185.0], [151.075607, 336.0], [161.060699, 213.0], [163.076294, 240.0], [175.076096, 241.0], [179.070496, 220.0], [193.085693, 220.0], [207.065704, 213.0], [218.895401, 156.0], [225.249298, 362.0], [283.423798, 166.0], [301.087189, 550.0], [301.129211, 999.0], [301.164307, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 65.9693 Da; putative annotation: N/A; putative formula: C2H-2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:3184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346427", "EXTRACTSCAN": "24888", "SCANS": "24888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ec-4900000000-2cdd9a62ffc94dabd298"}, "peaks": [[61.985001, 999.0], [62.896702, 285.0], [63.9589, 333.0], [64.964302, 285.0], [66.029999, 285.0], [78.918503, 285.0], [84.041702, 285.0], [87.003601, 285.0], [89.018204, 285.0], [95.046799, 285.0], [110.055901, 285.0], [112.039001, 285.0], [116.049103, 285.0], [118.0653, 285.0], [124.075699, 285.0], [127.006104, 285.0], [128.058304, 285.0], [131.038406, 666.0], [133.042496, 285.0], [135.997696, 285.0], [138.0112, 285.0], [144.047607, 999.0], [145.606995, 285.0], [146.068604, 666.0], [147.996002, 285.0], [149.013306, 285.0], [151.053207, 285.0], [152.0047, 285.0], [153.053101, 285.0], [168.106705, 285.0], [184.0168, 285.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 282.2181 Da; putative annotation: N/A; putative formula: C13H26N6O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_75:scan:2567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346428", "EXTRACTSCAN": "24889", "SCANS": "24889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0120900000-f83d7681aebd95910eb9"}, "peaks": [[151.0401, 615.0], [192.114304, 618.0], [231.175201, 359.0], [249.180801, 308.0], [275.165588, 518.0], [276.165314, 381.0], [279.842194, 183.0], [293.585693, 202.0], [345.113007, 443.0], [405.237488, 523.0], [405.256714, 329.0], [405.256714, 923.0], [405.259888, 321.0], [405.259888, 348.0], [405.263092, 321.0], [405.263092, 564.0], [405.263092, 725.0], [405.733398, 42.0], [406.264801, 556.0], [406.264801, 999.0], [406.34491, 114.0], [407.165192, 49.0], [407.280609, 351.0], [407.293396, 359.0], [407.832306, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 152.0109 Da; putative annotation: Phloroglucinolcarboxylic acid; putative formula: C7H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:2010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346429", "EXTRACTSCAN": "24890", "SCANS": "24890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-3911000000-3f2f728f9905327fbbf2"}, "peaks": [[54.864899, 26.0], [59.013199, 268.0], [65.001099, 30.0], [67.300201, 24.0], [69.507202, 30.0], [71.013298, 133.0], [76.238602, 27.0], [82.958199, 32.0], [88.987701, 42.0], [89.024002, 219.0], [91.916801, 30.0], [95.195999, 28.0], [97.029099, 34.0], [99.341003, 29.0], [101.0242, 106.0], [105.2444, 31.0], [105.546402, 34.0], [113.024399, 82.0], [119.034897, 40.0], [123.008698, 224.0], [125.024399, 186.0], [132.744995, 30.0], [135.279694, 32.0], [139.003494, 46.0], [151.003403, 401.0], [168.006805, 68.0], [169.014099, 999.0], [170.017593, 112.0], [197.007004, 54.0], [202.121506, 33.0], [211.024597, 293.0], [271.045502, 147.0], [286.7276, 30.0], [298.281097, 36.0], [308.724701, 36.0], [316.002014, 33.0], [331.0672, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 118.0285 Da; putative annotation: Threonic acid; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB18:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346430", "EXTRACTSCAN": "24891", "SCANS": "24891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-4940000000-abe8ff3491729b24e2ee"}, "peaks": [[57.034698, 47.0], [59.013302, 308.0], [71.014198, 105.0], [73.030701, 187.0], [85.030602, 29.0], [92.049896, 60.0], [108.020897, 276.0], [135.031494, 999.0], [193.097107, 87.0], [201.043701, 133.0], [281.0914, 210.0], [281.117188, 105.0], [281.247986, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 148.089 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_062:scan:2371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346431", "EXTRACTSCAN": "24892", "SCANS": "24892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-7930000000-17e97fddc3e8fe0c8d74"}, "peaks": [[57.0336, 999.0], [59.012798, 881.0], [69.0336, 158.0], [71.0131, 184.0], [71.049103, 213.0], [72.992401, 241.0], [73.0289, 338.0], [83.049004, 336.0], [85.028397, 355.0], [87.007401, 446.0], [87.044701, 282.0], [90.984497, 357.0], [95.0485, 190.0], [97.027901, 177.0], [97.065102, 368.0], [99.044296, 417.0], [109.064598, 400.0], [111.044403, 309.0], [111.079002, 188.0], [113.023399, 232.0], [113.870598, 155.0], [121.065598, 200.0], [123.080399, 332.0], [125.060303, 246.0], [127.036797, 194.0], [128.927994, 164.0], [135.080307, 402.0], [137.059601, 237.0], [139.076797, 313.0], [149.095795, 345.0], [151.074402, 241.0], [151.112305, 191.0], [161.096695, 313.0], [163.075104, 290.0], [163.111603, 220.0], [165.090698, 295.0], [175.111801, 619.0], [177.0896, 254.0], [179.107498, 198.0], [191.106796, 197.0], [191.144196, 255.0], [193.123199, 305.0], [201.127197, 312.0], [219.137894, 677.0], [237.151703, 369.0], [245.111603, 212.0], [263.129486, 309.0], [281.137787, 571.0], [325.131592, 529.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 106.0639 Da; putative annotation: N/A; putative formula: C5H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:3272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346432", "EXTRACTSCAN": "24893", "SCANS": "24893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0930000000-57dfe47ce945b07d0c52"}, "peaks": [[58.029999, 68.0], [59.012402, 28.0], [69.045998, 30.0], [99.045197, 71.0], [108.044296, 75.0], [110.0243, 824.0], [113.034698, 305.0], [114.019203, 19.0], [114.054398, 77.0], [129.101898, 81.0], [131.081497, 614.0], [137.070404, 84.0], [141.065201, 21.0], [163.0457, 137.0], [165.057495, 46.0], [165.070999, 23.0], [171.112701, 117.0], [173.093506, 259.0], [180.0802, 108.0], [181.062103, 999.0], [198.093094, 126.0], [201.130997, 216.0], [225.052704, 134.0], [225.134293, 81.0], [243.146606, 112.0], [269.114594, 88.0], [270.104095, 147.0], [287.060211, 30.0], [287.099396, 213.0], [287.134796, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 204.0426 Da; putative annotation: N/A; putative formula: C6H5N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346433", "EXTRACTSCAN": "24894", "SCANS": "24894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9311000000-068ef58db79192125055"}, "peaks": [[51.277802, 167.0], [59.012798, 483.0], [64.226601, 171.0], [66.751701, 158.0], [67.404297, 199.0], [69.033699, 232.0], [70.242699, 169.0], [70.299698, 184.0], [71.012802, 286.0], [72.992203, 574.0], [73.028503, 550.0], [73.702599, 183.0], [73.919502, 195.0], [74.418098, 183.0], [75.007599, 462.0], [81.033798, 214.0], [83.012703, 226.0], [85.028297, 426.0], [86.5271, 174.0], [87.007698, 440.0], [89.023499, 454.0], [95.049004, 210.0], [97.028198, 276.0], [99.007797, 394.0], [99.044296, 414.0], [101.023399, 348.0], [111.044098, 370.0], [113.023499, 376.0], [115.038902, 187.0], [123.044701, 238.0], [127.039597, 199.0], [127.751503, 162.0], [137.060699, 270.0], [154.0495, 203.0], [160.841507, 326.0], [193.071304, 290.0], [221.126602, 854.0], [229.087296, 213.0], [264.091309, 231.0], [328.420502, 195.0], [379.114197, 220.0], [397.112396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 173.0691 Da; putative annotation: N/A; putative formula: C7H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346434", "EXTRACTSCAN": "24895", "SCANS": "24895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zml-9820000000-415f455b0bf784d0256f"}, "peaks": [[59.012798, 947.0], [59.1861, 351.0], [61.987202, 396.0], [71.012703, 361.0], [73.028397, 423.0], [76.832603, 304.0], [87.377197, 380.0], [89.022903, 339.0], [91.459503, 367.0], [93.680397, 345.0], [101.023201, 980.0], [112.039001, 424.0], [121.6241, 320.0], [142.050293, 999.0], [154.050095, 665.0], [172.060501, 570.0], [206.392593, 325.0], [219.9543, 397.0], [225.182495, 330.0], [291.971405, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 282.1254 Da; putative annotation: N/A; putative formula: C18H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346435", "EXTRACTSCAN": "24896", "SCANS": "24896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9510000000-1a731951849ba1deb921"}, "peaks": [[56.601299, 224.0], [57.0336, 232.0], [59.012798, 660.0], [63.954899, 195.0], [67.049599, 206.0], [68.134399, 251.0], [69.033401, 342.0], [71.012802, 376.0], [72.320801, 205.0], [72.991997, 856.0], [73.028397, 999.0], [75.007599, 528.0], [77.111198, 254.0], [83.049103, 304.0], [85.028603, 564.0], [87.007698, 409.0], [87.044197, 248.0], [93.033302, 254.0], [95.287697, 236.0], [97.028397, 401.0], [99.007599, 347.0], [99.043602, 402.0], [101.023102, 262.0], [111.007401, 236.0], [111.044098, 380.0], [112.984299, 516.0], [113.023598, 325.0], [114.392799, 225.0], [115.038902, 274.0], [123.044502, 494.0], [129.518204, 272.0], [135.044403, 245.0], [137.022202, 219.0], [139.075302, 380.0], [153.054794, 318.0], [165.054504, 315.0], [175.039795, 296.0], [213.126801, 272.0], [225.822693, 523.0], [285.627686, 249.0], [299.12851, 280.0], [431.179413, 247.0], [433.153107, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamylglutamine (delta mass: 187.085 Da; putative annotation: N/A; putative formula: C9H17NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:27:scan:2512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346436", "EXTRACTSCAN": "24897", "SCANS": "24897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0940200000-ca5d682036182973cf8e"}, "peaks": [[82.030197, 96.0], [84.045998, 45.0], [86.025299, 62.0], [87.0093, 140.0], [97.041603, 10.0], [101.072998, 21.0], [109.041901, 47.0], [110.025902, 24.0], [112.041702, 18.0], [124.077202, 52.0], [125.036201, 24.0], [126.020103, 45.0], [126.056503, 11.0], [127.051804, 422.0], [128.035904, 999.0], [141.0672, 24.0], [142.087204, 47.0], [145.061493, 451.0], [151.087296, 20.0], [165.1017, 18.0], [166.0858, 26.0], [167.081406, 26.0], [168.065094, 568.0], [168.113007, 27.0], [171.076202, 19.0], [176.0811, 11.0], [186.075195, 33.0], [194.092102, 276.0], [195.076096, 26.0], [197.055099, 31.0], [209.092194, 18.0], [212.103104, 212.0], [215.066299, 19.0], [227.102798, 23.0], [238.083099, 398.0], [256.094208, 780.0], [259.075897, 25.0], [296.125305, 21.0], [297.109192, 22.0], [425.168213, 235.0], [443.178589, 777.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 286.2664 Da; putative annotation: N/A; putative formula: C21H34)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A4_693:scan:2757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346437", "EXTRACTSCAN": "24898", "SCANS": "24898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05uf-9534100000-0996a81a2851d7986e07"}, "peaks": [[50.672298, 263.0], [59.0131, 890.0], [71.013199, 443.0], [74.076103, 258.0], [89.024101, 785.0], [113.391998, 344.0], [119.034897, 469.0], [139.721497, 348.0], [143.033997, 411.0], [283.263611, 999.0], [341.109589, 806.0], [374.592285, 416.0], [416.015198, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 596.1735 Da; putative annotation: N/A; putative formula: C33H40S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_12:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346438", "EXTRACTSCAN": "24899", "SCANS": "24899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-8ec777726d2b54c03c89"}, "peaks": [[59.012901, 113.0], [59.396301, 88.0], [71.012703, 300.0], [72.992104, 272.0], [83.012703, 79.0], [85.028297, 274.0], [89.023399, 120.0], [95.012703, 146.0], [96.9589, 99.0], [101.023903, 86.0], [111.411499, 85.0], [113.023499, 999.0], [119.446503, 99.0], [153.176697, 85.0], [153.192703, 101.0], [161.044693, 249.0], [164.816299, 77.0], [225.651703, 177.0], [553.871826, 81.0], [689.22052, 117.0], [708.907471, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 364.1007 Da; putative annotation: N/A; putative formula: C14H20O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E44_NEG:scan:117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346439", "EXTRACTSCAN": "24900", "SCANS": "24900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ya-9600000000-b6851a82d61b46e16511"}, "peaks": [[55.017799, 86.0], [59.012501, 999.0], [65.638802, 85.0], [69.033501, 104.0], [71.012497, 328.0], [73.028, 150.0], [78.957497, 115.0], [81.033203, 138.0], [83.012497, 278.0], [83.682404, 81.0], [85.028099, 970.0], [87.007202, 165.0], [91.572601, 80.0], [95.012703, 455.0], [96.958801, 113.0], [99.0438, 126.0], [104.327003, 85.0], [109.028297, 124.0], [111.007401, 681.0], [113.023201, 487.0], [127.0382, 521.0], [139.001999, 508.0], [145.049194, 312.0], [155.033493, 172.0], [157.013107, 171.0], [180.263504, 88.0], [199.025208, 89.0], [236.962097, 98.0], [303.069702, 97.0], [345.080414, 157.0], [423.113007, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 382.3085 Da; putative annotation: N/A; putative formula: C23H42O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:9M.N13:scan:9936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346440", "EXTRACTSCAN": "24901", "SCANS": "24901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-5930040000-049976922875661b57d3"}, "peaks": [[59.013401, 713.0], [59.015701, 307.0], [71.012802, 313.0], [101.023201, 999.0], [113.024399, 403.0], [161.0457, 964.0], [235.080399, 304.0], [235.085098, 254.0], [265.25, 335.0], [501.336487, 267.0], [501.341095, 508.0], [501.345612, 493.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 156.043 Da; putative annotation: N/A; putative formula: C8H12O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098485_n:scan:238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346441", "EXTRACTSCAN": "24902", "SCANS": "24902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kft-9300000000-4acd65c77e9653094125"}, "peaks": [[51.614399, 137.0], [59.012299, 644.0], [61.041801, 125.0], [71.012497, 312.0], [75.007301, 496.0], [81.332703, 127.0], [89.023102, 274.0], [96.958801, 999.0], [101.022903, 191.0], [111.9842, 166.0], [113.022697, 211.0], [153.0215, 396.0], [173.044403, 242.0], [513.145874, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 131.9825 Da; putative annotation: N/A; putative formula: C3H4N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301321_JF_TARA_TREC_SPE_DOM_005_Z00_PPL_1_Neg:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346442", "EXTRACTSCAN": "24903", "SCANS": "24903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9560000000-73bd7150d3fbbbc851d9"}, "peaks": [[51.881401, 99.0], [55.294399, 104.0], [57.0336, 182.0], [59.012798, 615.0], [71.012802, 664.0], [72.991997, 217.0], [73.028702, 209.0], [75.007599, 134.0], [75.388397, 104.0], [80.9161, 523.0], [80.964302, 337.0], [85.028397, 603.0], [87.007797, 999.0], [89.023499, 338.0], [99.0084, 143.0], [99.044601, 133.0], [101.023399, 362.0], [112.038399, 156.0], [113.023697, 374.0], [115.038002, 119.0], [122.060204, 128.0], [123.044197, 165.0], [124.039398, 144.0], [129.018799, 198.0], [131.0345, 233.0], [136.039505, 102.0], [138.054901, 139.0], [148.728806, 118.0], [149.060196, 116.0], [149.107895, 174.0], [175.087494, 114.0], [176.106995, 146.0], [191.032898, 195.0], [193.098099, 307.0], [193.133804, 147.0], [207.078796, 129.0], [209.055893, 125.0], [219.114197, 262.0], [219.190094, 385.0], [219.216904, 335.0], [235.021805, 201.0], [237.125793, 605.0], [237.164703, 116.0], [249.682602, 106.0], [263.107788, 139.0], [280.989594, 125.0], [281.085785, 195.0], [281.115112, 719.0], [281.14801, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 238.0485 Da; putative annotation: N/A; putative formula: C4H10N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_045:scan:1541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346443", "EXTRACTSCAN": "24904", "SCANS": "24904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9700000000-0fb2efbaa102eb670ab3"}, "peaks": [[57.0336, 518.0], [59.012699, 999.0], [69.033798, 245.0], [69.972702, 246.0], [71.013, 302.0], [71.049599, 284.0], [72.991798, 833.0], [73.028801, 485.0], [73.716499, 223.0], [85.028198, 572.0], [87.007401, 779.0], [87.043602, 351.0], [95.050003, 287.0], [95.288101, 238.0], [97.028397, 284.0], [99.007698, 340.0], [99.043503, 372.0], [111.043602, 362.0], [113.023697, 329.0], [113.971603, 250.0], [121.065201, 267.0], [123.044403, 303.0], [123.081497, 385.0], [125.059502, 430.0], [131.032394, 274.0], [135.079102, 280.0], [137.058304, 465.0], [139.037903, 357.0], [149.059906, 490.0], [149.095093, 334.0], [151.074997, 344.0], [163.074402, 300.0], [175.076202, 305.0], [175.111496, 293.0], [177.091507, 290.0], [191.107697, 304.0], [272.533508, 240.0], [277.596191, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 382.02 Da; putative annotation: N/A; putative formula: C17H10N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346444", "EXTRACTSCAN": "24905", "SCANS": "24905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vl-2931000000-379fd1cd6165e6534b7f"}, "peaks": [[52.638, 26.0], [56.552502, 24.0], [57.430199, 33.0], [59.0135, 62.0], [71.013901, 74.0], [72.266602, 33.0], [72.992897, 73.0], [78.959, 182.0], [85.029503, 138.0], [89.024002, 60.0], [92.062401, 40.0], [95.014198, 50.0], [103.003899, 80.0], [112.985703, 49.0], [113.024399, 839.0], [131.034302, 33.0], [133.014008, 144.0], [152.996307, 64.0], [153.017197, 59.0], [154.996094, 236.0], [175.024796, 447.0], [192.972305, 77.0], [193.035294, 999.0], [204.034805, 42.0], [215.017197, 389.0], [219.058197, 708.0], [219.684799, 38.0], [236.0242, 60.0], [263.049011, 64.0], [331.035309, 241.0], [357.8703, 42.0], [377.210693, 102.0], [378.214386, 238.0], [439.0802, 110.0], [461.060486, 186.0], [507.069794, 48.0], [575.259705, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 252.1738 Da; putative annotation: N/A; putative formula: C16H20N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_Top10_posneg_neg:scan:1246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346445", "EXTRACTSCAN": "24906", "SCANS": "24906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-9730000000-45fbb43ed69445a09f33"}, "peaks": [[71.0131, 219.0], [71.013298, 366.0], [71.013603, 451.0], [71.013901, 332.0], [71.014198, 183.0], [72.992798, 159.0], [72.993103, 146.0], [75.0084, 189.0], [75.008698, 204.0], [75.009003, 135.0], [85.028702, 228.0], [85.029099, 407.0], [85.029404, 562.0], [85.0298, 474.0], [85.030197, 281.0], [87.044403, 169.0], [87.0448, 295.0], [87.045197, 394.0], [87.045502, 317.0], [87.045898, 185.0], [95.014099, 135.0], [96.959602, 176.0], [96.959999, 253.0], [96.960503, 225.0], [96.960899, 135.0], [99.0084, 136.0], [99.008797, 172.0], [107.049698, 133.0], [107.050201, 193.0], [107.050697, 171.0], [113.022598, 133.0], [113.023201, 397.0], [113.023804, 717.0], [113.024399, 999.0], [113.024902, 852.0], [113.025497, 511.0], [113.0261, 194.0], [175.022797, 140.0], [175.023895, 235.0], [175.024994, 284.0], [175.026093, 205.0], [187.006897, 139.0], [193.035095, 133.0], [269.171112, 245.0], [269.173187, 490.0], [269.175293, 744.0], [269.177399, 718.0], [269.179504, 456.0], [269.18161, 211.0], [445.185699, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ETHANOL (delta mass: 86.0014 Da; putative annotation: N/A; putative formula: C4H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:6912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346446", "EXTRACTSCAN": "24907", "SCANS": "24907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-bebfc92a42f63f499328"}, "peaks": [[116.050903, 175.0], [128.048401, 257.0], [130.068207, 999.0], [142.062698, 213.0], [142.071106, 387.0], [168.041901, 126.0], [172.071396, 448.0], [184.075302, 882.0], [228.064407, 466.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 318.1471 Da; putative annotation: N/A; putative formula: C11H22N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346447", "EXTRACTSCAN": "24908", "SCANS": "24908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9812100000-6b55a70fcc6730349351"}, "peaks": [[57.0336, 221.0], [59.012901, 724.0], [69.033897, 121.0], [71.0131, 304.0], [72.992302, 692.0], [73.028702, 419.0], [75.007896, 492.0], [78.918098, 284.0], [83.0495, 150.0], [85.028603, 402.0], [87.007797, 432.0], [95.049301, 220.0], [97.028397, 442.0], [99.0075, 161.0], [99.044296, 196.0], [101.023804, 247.0], [103.003098, 124.0], [107.049202, 125.0], [109.028397, 149.0], [109.064903, 153.0], [110.024101, 120.0], [111.0075, 154.0], [111.044296, 162.0], [113.023499, 266.0], [115.039101, 172.0], [115.919601, 165.0], [116.927597, 241.0], [121.064796, 151.0], [123.044296, 265.0], [125.0233, 170.0], [125.059799, 168.0], [127.039299, 126.0], [129.019104, 119.0], [133.065002, 124.0], [135.080795, 138.0], [137.059998, 260.0], [138.055695, 118.0], [139.039597, 142.0], [151.074707, 123.0], [153.054199, 118.0], [159.030106, 209.0], [163.075607, 174.0], [165.053894, 131.0], [175.076004, 143.0], [189.091705, 118.0], [219.653595, 633.0], [271.118591, 132.0], [367.138306, 172.0], [385.151093, 999.0], [495.178986, 708.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CINCHONIDINE (delta mass: 35.9497 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_1_5ul:scan:7782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346448", "EXTRACTSCAN": "24909", "SCANS": "24909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bl-3092000000-a07e4d1abb98a875da0d"}, "peaks": [[58.028801, 31.0], [59.3358, 18.0], [65.026398, 19.0], [65.662102, 17.0], [65.664597, 21.0], [65.666702, 20.0], [67.017403, 18.0], [71.012703, 60.0], [73.646797, 22.0], [74.011597, 19.0], [77.695099, 22.0], [78.958, 560.0], [83.060204, 27.0], [85.604103, 19.0], [96.958702, 23.0], [96.968498, 287.0], [96.982002, 20.0], [118.857903, 20.0], [125.0709, 61.0], [130.330399, 23.0], [186.678207, 22.0], [190.007599, 22.0], [206.4216, 21.0], [216.720703, 69.0], [217.236404, 20.0], [220.146301, 198.0], [221.154099, 644.0], [231.138504, 49.0], [236.105103, 999.0], [253.593201, 21.0], [260.998505, 23.0], [293.175812, 799.0], [303.498596, 41.0], [303.515015, 23.0], [312.733398, 23.0], [329.006012, 23.0], [329.115692, 289.0], [329.233185, 65.0], [329.259094, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 18.083 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_21:scan:2843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346449", "EXTRACTSCAN": "24910", "SCANS": "24910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0049000000-ca68277413e26f9219e1"}, "peaks": [[126.869202, 13.0], [144.935898, 24.0], [151.305893, 14.0], [156.923004, 15.0], [191.245697, 16.0], [195.074295, 20.0], [199.390106, 15.0], [219.549896, 17.0], [221.099594, 12.0], [226.974594, 14.0], [231.256393, 14.0], [235.107101, 169.0], [256.892395, 26.0], [268.866211, 158.0], [269.428986, 30.0], [269.987213, 21.0], [288.931396, 25.0], [294.787415, 219.0], [301.042694, 18.0], [313.235901, 134.0], [317.123505, 27.0], [319.020996, 117.0], [327.139893, 59.0], [345.140808, 999.0], [362.195312, 27.0], [363.124115, 35.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 374.174 Da; putative annotation: N/A; putative formula: C22H30OS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_39NEG:scan:5392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346450", "EXTRACTSCAN": "24911", "SCANS": "24911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-4900140000-f32c17b3fa15e6a0141c"}, "peaks": [[51.0951, 34.0], [51.3008, 34.0], [53.327801, 33.0], [63.527901, 35.0], [65.408897, 35.0], [71.013901, 103.0], [75.008698, 143.0], [76.2621, 41.0], [76.681, 37.0], [81.359398, 35.0], [85.0299, 440.0], [87.008904, 44.0], [89.336304, 38.0], [95.014198, 207.0], [99.009201, 186.0], [99.3629, 43.0], [101.989098, 37.0], [113.024902, 999.0], [114.7397, 36.0], [117.019501, 60.0], [120.023499, 35.0], [143.105698, 41.0], [148.780701, 71.0], [148.8004, 70.0], [148.808197, 39.0], [148.819107, 40.0], [148.835693, 45.0], [152.142303, 35.0], [164.048706, 349.0], [173.472794, 83.0], [175.025696, 206.0], [178.064301, 138.0], [179.072098, 381.0], [193.087708, 212.0], [261.9375, 41.0], [301.864014, 34.0], [372.185791, 58.0], [373.167908, 98.0], [373.26001, 48.0], [388.988495, 47.0], [429.782806, 46.0], [481.246185, 358.0], [549.198914, 842.0], [549.237488, 94.0], [549.292725, 571.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 63.1243 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0065_MX746106_negBA_71-071:scan:1034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346451", "EXTRACTSCAN": "24912", "SCANS": "24912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-2960000000-406d10296b24321b49a6"}, "peaks": [[44.995998, 233.0], [47.012901, 40.0], [59.0131, 156.0], [63.992401, 69.0], [75.006401, 150.0], [99.090599, 58.0], [129.0961, 33.0], [145.096497, 766.0], [159.026901, 182.0], [177.033493, 577.0], [195.045898, 834.0], [197.163498, 162.0], [212.067505, 211.0], [214.184097, 466.0], [214.207596, 85.0], [258.174103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 80.0623 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:11526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346452", "EXTRACTSCAN": "24913", "SCANS": "24913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-ae28ba6516253966ac9c"}, "peaks": [[50.7812, 19.0], [52.0415, 15.0], [64.414001, 19.0], [67.2155, 18.0], [72.008598, 25.0], [82.737396, 20.0], [90.165703, 19.0], [91.055, 98.0], [114.092201, 238.0], [115.6931, 18.0], [119.517403, 21.0], [125.624802, 21.0], [126.092201, 82.0], [126.8554, 19.0], [133.543396, 19.0], [136.533493, 19.0], [145.029404, 47.0], [147.044907, 278.0], [148.048599, 33.0], [164.066193, 14.0], [164.071503, 999.0], [165.074402, 111.0], [245.118103, 65.0], [262.144287, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 223.0316 Da; putative annotation: N/A; putative formula: C10H11NOP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:5360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346453", "EXTRACTSCAN": "24914", "SCANS": "24914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9710000000-97524d78b31e419d1a4d"}, "peaks": [[43.019501, 35.0], [44.996899, 71.0], [58.832699, 35.0], [59.008598, 230.0], [60.017899, 35.0], [61.984901, 999.0], [63.9869, 30.0], [71.009399, 396.0], [72.008904, 35.0], [73.024902, 334.0], [74.027603, 106.0], [80.017097, 30.0], [81.027298, 71.0], [81.786797, 30.0], [82.034798, 35.0], [83.014099, 71.0], [85.026299, 35.0], [87.002197, 35.0], [88.005302, 35.0], [88.751801, 35.0], [89.019402, 215.0], [90.028702, 142.0], [95.009697, 35.0], [97.025803, 206.0], [98.033401, 71.0], [99.037903, 35.0], [101.018303, 744.0], [102.026497, 249.0], [102.310699, 35.0], [113.021301, 142.0], [114.0215, 106.0], [115.036797, 71.0], [116.041298, 71.0], [119.030701, 188.0], [120.035599, 142.0], [125.022797, 35.0], [126.025803, 35.0], [131.031799, 35.0], [132.0327, 35.0], [143.032104, 106.0], [144.035599, 71.0], [149.040604, 71.0], [161.044693, 257.0], [162.043198, 142.0], [179.051804, 177.0], [180.053604, 142.0], [221.055603, 321.0], [222.067993, 311.0], [227.112305, 30.0], [402.061707, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTITOL (delta mass: 178.1335 Da; putative annotation: N/A; putative formula: C8H14N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:10422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346454", "EXTRACTSCAN": "24915", "SCANS": "24915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9624000000-d46ff50f5947fbf726a0"}, "peaks": [[55.017502, 24.0], [57.0331, 80.0], [59.012402, 596.0], [68.993896, 19.0], [69.032898, 37.0], [71.008102, 20.0], [71.012299, 295.0], [72.9916, 47.0], [73.027901, 23.0], [75.007202, 802.0], [83.012199, 19.0], [83.0485, 23.0], [85.027901, 438.0], [87.007004, 115.0], [89.023003, 23.0], [95.0121, 41.0], [99.004898, 132.0], [100.901802, 15.0], [101.000298, 59.0], [101.022202, 13.0], [109.064201, 14.0], [112.014702, 14.0], [112.983902, 230.0], [113.022697, 348.0], [115.001602, 31.0], [116.970703, 30.0], [117.017601, 37.0], [121.027397, 30.0], [124.005699, 154.0], [126.999397, 63.0], [129.0177, 52.0], [141.015106, 317.0], [142.994904, 16.0], [149.131302, 60.0], [157.011703, 35.0], [175.023102, 15.0], [194.986603, 89.0], [195.061295, 13.0], [195.137299, 362.0], [277.140686, 515.0], [277.177795, 56.0], [277.211395, 18.0], [278.143311, 35.0], [297.218903, 20.0], [299.184906, 19.0], [341.200104, 47.0], [342.960999, 18.0], [358.991486, 45.0], [359.160614, 165.0], [359.205597, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 272.1419 Da; putative annotation: N/A; putative formula: C10H20N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N5_neg_2:scan:1735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346455", "EXTRACTSCAN": "24916", "SCANS": "24916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-8911100000-804dc6181f8e44a5c3ad"}, "peaks": [[57.033501, 439.0], [59.012901, 867.0], [71.0131, 236.0], [72.992302, 427.0], [73.028702, 395.0], [78.917999, 217.0], [80.964401, 420.0], [83.0495, 271.0], [85.028603, 457.0], [87.007698, 624.0], [87.044403, 204.0], [96.959198, 268.0], [97.028702, 241.0], [99.044403, 295.0], [99.925102, 186.0], [109.0653, 251.0], [111.044403, 402.0], [113.023804, 194.0], [113.060303, 210.0], [115.919899, 222.0], [116.928101, 337.0], [121.065498, 251.0], [123.044403, 271.0], [123.080299, 237.0], [125.023804, 184.0], [125.059898, 295.0], [126.904404, 195.0], [127.039497, 218.0], [135.081299, 258.0], [137.060196, 300.0], [139.076096, 253.0], [149.097, 289.0], [151.076202, 245.0], [163.076294, 272.0], [165.092194, 256.0], [173.097504, 177.0], [177.092194, 250.0], [191.107697, 234.0], [203.108902, 249.0], [207.102997, 197.0], [222.118607, 226.0], [229.997604, 198.0], [271.135803, 211.0], [299.164001, 197.0], [301.144501, 219.0], [377.161194, 187.0], [381.194794, 256.0], [387.182312, 222.0], [405.193115, 190.0], [449.183502, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 4.9577 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_50RM_BESC-448-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1022:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346456", "EXTRACTSCAN": "24917", "SCANS": "24917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-5910000000-38398fff588bb20f8cee"}, "peaks": [[53.188202, 16.0], [59.013802, 655.0], [67.018799, 28.0], [71.013802, 378.0], [75.793098, 19.0], [78.011101, 34.0], [85.029404, 35.0], [89.003304, 84.0], [89.024399, 570.0], [90.523003, 17.0], [91.019096, 17.0], [95.013901, 142.0], [101.024498, 126.0], [106.006104, 57.0], [113.024597, 144.0], [119.035202, 100.0], [121.029602, 203.0], [123.001297, 21.0], [123.008904, 999.0], [129.879593, 15.0], [137.018906, 210.0], [137.024506, 33.0], [138.032394, 366.0], [149.045303, 23.0], [151.003799, 160.0], [153.055801, 807.0], [161.0457, 19.0], [166.0271, 38.0], [173.496307, 51.0], [179.056305, 120.0], [181.008896, 67.0], [197.320694, 14.0], [202.078796, 521.0], [202.101105, 53.0], [224.998993, 40.0], [225.039795, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 218.1313 Da; putative annotation: N/A; putative formula: C14H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_062:scan:3494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346457", "EXTRACTSCAN": "24918", "SCANS": "24918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9410000000-ed513ca9964bbca4e311"}, "peaks": [[57.0341, 700.0], [59.0135, 999.0], [71.013397, 194.0], [71.049797, 291.0], [72.992798, 304.0], [73.029198, 619.0], [78.919296, 225.0], [85.028198, 214.0], [85.066101, 208.0], [87.008499, 612.0], [87.044197, 198.0], [95.049896, 216.0], [97.029701, 322.0], [99.045601, 226.0], [101.025101, 187.0], [109.065804, 240.0], [111.044403, 302.0], [121.0662, 281.0], [123.081299, 226.0], [125.060501, 297.0], [151.076294, 275.0], [175.114502, 199.0], [178.287201, 377.0], [217.123398, 236.0], [231.175598, 484.0], [275.163605, 216.0], [351.183197, 273.0], [395.1875, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 219.1849 Da; putative annotation: N/A; putative formula: C12H21N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301355_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_1_Neg:scan:2672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346458", "EXTRACTSCAN": "24919", "SCANS": "24919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9400100000-fd3953bdcd4991e79def"}, "peaks": [[57.033501, 266.0], [59.012798, 448.0], [71.012901, 161.0], [72.991997, 218.0], [73.028503, 480.0], [78.918098, 323.0], [79.956398, 510.0], [80.9161, 369.0], [80.964104, 999.0], [83.049004, 148.0], [85.028397, 258.0], [87.007599, 278.0], [87.044098, 97.0], [95.049202, 163.0], [96.959, 561.0], [97.028603, 175.0], [97.065102, 136.0], [99.044197, 117.0], [107.049103, 126.0], [109.0653, 144.0], [111.008102, 114.0], [111.044296, 151.0], [113.023598, 147.0], [116.927498, 147.0], [121.065002, 148.0], [123.080704, 104.0], [125.023697, 97.0], [125.0597, 179.0], [126.904099, 221.0], [135.0802, 152.0], [137.059799, 139.0], [139.075806, 129.0], [147.080902, 103.0], [149.059998, 105.0], [151.074905, 102.0], [161.0961, 131.0], [163.075699, 105.0], [165.091705, 112.0], [189.091599, 107.0], [191.106705, 111.0], [193.086899, 100.0], [218.1754, 339.0], [218.202698, 225.0], [303.152588, 120.0], [313.180511, 142.0], [329.1763, 97.0], [389.234406, 109.0], [433.223999, 280.0], [477.138, 179.0], [477.208099, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-[[(2S,3R,11bR)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-7-methoxy-3,4-dihydro-2H-isoquinolin-6-one (delta mass: 44.9904 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_75:scan:41895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346459", "EXTRACTSCAN": "24920", "SCANS": "24920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0000900000-089ab4ca757628470875"}, "peaks": [[387.215088, 182.0], [416.243103, 329.0], [417.2453, 338.0], [418.258514, 230.0], [418.593292, 35.0], [419.250092, 393.0], [445.243286, 373.0], [447.230194, 399.0], [447.253815, 357.0], [448.2388, 284.0], [448.242096, 405.0], [449.224915, 300.0], [462.238708, 249.0], [463.246887, 405.0], [463.250305, 217.0], [463.250305, 297.0], [463.250305, 999.0], [463.253693, 306.0], [463.27771, 709.0], [463.284485, 233.0], [463.284485, 431.0], [463.578613, 348.0], [508.244812, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 26.9523 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_icMERS_24HRS_C_LIPID_016_NEG_24Jun16_Legolas_HSS-T3_A925:scan:1087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346460", "EXTRACTSCAN": "24921", "SCANS": "24921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0900000000-598d8449871c419b5cd8"}, "peaks": [[109.013603, 249.0], [113.254898, 193.0], [132.035004, 321.0], [158.105194, 348.0], [158.999893, 314.0], [173.008606, 292.0], [175.143707, 192.0], [190.044495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 194.0437 Da; putative annotation: N/A; putative formula: C7H14O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346461", "EXTRACTSCAN": "24922", "SCANS": "24922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9300000000-43a72a0a60e2e019c232"}, "peaks": [[50.321701, 166.0], [52.349499, 147.0], [56.878502, 150.0], [59.013599, 999.0], [71.013802, 914.0], [72.993202, 977.0], [78.959, 403.0], [81.143997, 204.0], [84.9356, 173.0], [103.004402, 293.0], [113.025101, 210.0], [153.032196, 165.0], [182.801605, 190.0], [193.035797, 774.0], [248.036102, 172.0], [268.787201, 193.0], [377.640991, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 136.0378 Da; putative annotation: N/A; putative formula: C4H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:5185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346462", "EXTRACTSCAN": "24923", "SCANS": "24923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-4900000000-6380e91330b8c7c48ca2"}, "peaks": [[44.997398, 77.0], [59.0154, 231.0], [60.014999, 77.0], [61.988499, 154.0], [63.195999, 66.0], [71.014297, 231.0], [72.016098, 154.0], [73.027397, 384.0], [74.032501, 231.0], [75.424698, 66.0], [83.014, 77.0], [87.008598, 77.0], [89.024498, 582.0], [90.0298, 231.0], [95.010696, 77.0], [97.028198, 231.0], [98.034401, 154.0], [101.022102, 999.0], [102.027496, 154.0], [103.958603, 66.0], [113.026604, 307.0], [114.026802, 77.0], [115.004402, 231.0], [116.045097, 77.0], [119.032898, 154.0], [120.039299, 154.0], [125.021896, 154.0], [126.0233, 154.0], [131.029099, 154.0], [132.036407, 154.0], [133.018494, 77.0], [134.023697, 77.0], [134.895493, 77.0], [135.031006, 231.0], [143.027298, 231.0], [144.037506, 154.0], [149.040695, 77.0], [150.049606, 154.0], [161.041107, 384.0], [162.046799, 757.0], [163.396698, 66.0], [179.055206, 509.0], [180.058899, 231.0], [180.230499, 66.0], [182.057693, 66.0], [221.077301, 154.0], [222.070908, 154.0], [246.978394, 66.0], [254.966507, 66.0], [263.063507, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ?-L-Fucopyranose - 40.0 eV (delta mass: 412.2482 Da; putative annotation: N/A; putative formula: C24H28N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:4316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346463", "EXTRACTSCAN": "24924", "SCANS": "24924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9300000000-483bfefd98794195f5af"}, "peaks": [[57.034199, 363.0], [57.034599, 390.0], [59.012798, 333.0], [59.013302, 608.0], [59.013699, 883.0], [59.014099, 829.0], [59.0145, 512.0], [61.987499, 339.0], [61.9879, 548.0], [61.9884, 626.0], [61.988899, 433.0], [66.123596, 346.0], [66.124199, 616.0], [66.124702, 928.0], [66.125198, 889.0], [66.125702, 449.0], [66.1287, 357.0], [66.129303, 300.0], [71.013702, 332.0], [71.014297, 286.0], [73.029404, 312.0], [87.007004, 393.0], [87.007797, 712.0], [87.008598, 999.0], [87.0093, 858.0], [87.010101, 512.0], [89.023903, 270.0], [97.065002, 386.0], [97.065903, 402.0], [97.066803, 265.0], [99.044296, 293.0], [99.045197, 382.0], [99.046097, 297.0], [113.060097, 380.0], [113.061203, 417.0], [113.062401, 278.0], [116.927002, 429.0], [116.9282, 633.0], [116.929398, 587.0], [116.930603, 354.0], [127.039299, 364.0], [127.040703, 355.0], [143.069397, 353.0], [143.070999, 486.0], [143.072693, 408.0], [145.0504, 296.0], [173.044907, 325.0], [173.047104, 291.0], [185.082199, 284.0], [529.297607, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 488.3493 Da; putative annotation: N/A; putative formula: C24H49N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.405000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097055_n:scan:2313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346464", "EXTRACTSCAN": "24925", "SCANS": "24925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-7901000000-69019721d7399f5def3a"}, "peaks": [[59.012402, 696.0], [71.012001, 318.0], [72.991699, 375.0], [89.022797, 999.0], [91.075302, 326.0], [101.023102, 642.0], [109.415199, 302.0], [109.758202, 335.0], [112.984398, 428.0], [125.096397, 460.0], [146.982101, 287.0], [157.086502, 394.0], [179.054398, 413.0], [307.23111, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 466.132 Da; putative annotation: N/A; putative formula: C24H26N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep3:scan:307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346465", "EXTRACTSCAN": "24926", "SCANS": "24926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w9c-7914000000-7c3aeeae310605b00af0"}, "peaks": [[59.012699, 307.0], [71.0131, 417.0], [85.0289, 378.0], [89.0233, 411.0], [93.934196, 272.0], [96.959503, 490.0], [96.968803, 271.0], [97.366203, 276.0], [103.002899, 285.0], [113.023598, 691.0], [127.039001, 282.0], [129.800201, 295.0], [151.148697, 342.0], [157.603699, 282.0], [193.034805, 999.0], [199.315506, 300.0], [222.876495, 634.0], [303.367493, 844.0], [331.065796, 450.0], [388.506409, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 70.0043 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P24_NEG:scan:1661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346466", "EXTRACTSCAN": "24927", "SCANS": "24927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057r-2900000000-e3db7e752be874a6e1a7"}, "peaks": [[63.3853, 53.0], [65.5084, 68.0], [70.617996, 114.0], [70.621498, 121.0], [82.028397, 78.0], [82.523201, 63.0], [90.997002, 116.0], [93.033096, 75.0], [94.028503, 243.0], [108.044197, 748.0], [122.023003, 141.0], [124.038399, 105.0], [134.022903, 141.0], [134.059402, 452.0], [134.986298, 197.0], [136.038803, 642.0], [137.059402, 63.0], [146.059402, 63.0], [150.054199, 263.0], [152.070099, 92.0], [178.049606, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 228.1519 Da; putative annotation: N/A; putative formula: C13H24OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_089:scan:3464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346467", "EXTRACTSCAN": "24928", "SCANS": "24928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9311000000-473333ce371d24c310a8"}, "peaks": [[57.033501, 614.0], [59.012901, 999.0], [66.995796, 183.0], [71.013298, 236.0], [73.028801, 393.0], [78.917702, 352.0], [85.028099, 278.0], [91.210999, 200.0], [95.049103, 250.0], [96.958504, 293.0], [97.064102, 244.0], [99.043503, 287.0], [111.0439, 296.0], [113.022797, 240.0], [137.059906, 281.0], [139.077301, 219.0], [178.249695, 447.0], [245.158401, 292.0], [269.188385, 286.0], [287.203094, 314.0], [375.192688, 279.0], [377.748291, 230.0], [419.204193, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 212.1514 Da; putative annotation: DL-Leu-DL-Val; putative formula: C11H20N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:7810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346468", "EXTRACTSCAN": "24929", "SCANS": "24929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0169000000-2ed575ce03eb6638a02d"}, "peaks": [[101.0271, 11.0], [111.010498, 32.0], [116.071701, 66.0], [129.107101, 19.0], [130.082703, 19.0], [136.045197, 13.0], [179.035995, 37.0], [185.167999, 110.0], [199.1129, 16.0], [214.143707, 16.0], [229.156906, 999.0], [230.160507, 47.0], [237.053497, 17.0], [239.148193, 26.0], [241.153595, 26.0], [257.150604, 36.0], [271.166412, 97.0], [276.167786, 19.0], [281.185791, 14.0], [301.178894, 941.0], [302.184509, 170.0], [304.131104, 126.0], [305.135895, 156.0], [313.179901, 30.0], [331.184906, 41.0], [347.150604, 73.0], [374.209503, 32.0], [391.140594, 44.0], [391.159698, 66.0], [391.220093, 33.0], [391.246002, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 324.11 Da; putative annotation: Lactulose - 30.0 eV; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:6824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346469", "EXTRACTSCAN": "24930", "SCANS": "24930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gm-1925541000-0e4d096d69cb291e3af6"}, "peaks": [[44.997799, 36.0], [59.0098, 73.0], [73.026398, 73.0], [81.030197, 36.0], [83.018402, 36.0], [89.022598, 73.0], [97.025002, 36.0], [101.020401, 146.0], [119.028503, 36.0], [141.014999, 109.0], [143.033295, 182.0], [160.548904, 36.0], [161.046097, 999.0], [179.047806, 395.0], [221.066193, 109.0], [223.018005, 73.0], [231.958603, 36.0], [263.063995, 109.0], [281.094788, 109.0], [305.023987, 36.0], [341.105194, 234.0], [358.957397, 36.0], [362.919708, 36.0], [383.115509, 905.0], [404.929199, 36.0], [422.846802, 36.0], [422.9711, 73.0], [423.104095, 36.0], [425.138794, 562.0], [440.830597, 36.0], [440.951599, 73.0], [443.141113, 73.0], [444.9151, 36.0], [458.95401, 36.0], [461.870087, 36.0], [462.879486, 73.0], [484.927704, 36.0], [485.128906, 36.0], [503.154388, 73.0], [522.941101, 109.0], [526.914612, 36.0], [544.8927, 36.0], [545.168274, 614.0], [586.927612, 36.0], [587.203491, 109.0], [602.097595, 36.0], [605.201904, 36.0], [647.184021, 73.0], [665.234985, 109.0], [665.430725, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Lys (delta mass: 57.0212 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S3_W1:scan:3369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346470", "EXTRACTSCAN": "24931", "SCANS": "24931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0970000000-b1874d802349fc922394"}, "peaks": [[97.074997, 47.0], [145.100296, 912.0], [153.066498, 117.0], [158.131195, 446.0], [170.128799, 185.0], [198.160599, 999.0], [217.009903, 70.0], [242.145493, 589.0], [242.161301, 110.0], [255.185303, 680.0], [299.169586, 655.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 241.1431 Da; putative annotation: N/A; putative formula: C11H19N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346471", "EXTRACTSCAN": "24932", "SCANS": "24932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9442000000-c655131af6c5a778248e"}, "peaks": [[52.6693, 138.0], [59.012699, 650.0], [61.987202, 173.0], [71.012703, 481.0], [74.023697, 385.0], [88.0392, 146.0], [89.023499, 845.0], [90.026604, 241.0], [101.023201, 268.0], [101.712196, 114.0], [114.055298, 127.0], [119.0336, 291.0], [125.034798, 241.0], [128.034195, 387.0], [221.887695, 194.0], [232.133896, 120.0], [240.852005, 107.0], [258.145294, 865.0], [285.102692, 119.0], [330.166687, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cefaclor (delta mass: 53.9765 Da; putative annotation: N/A; putative formula: CH-1N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_QC-Mix_Neg_MS2_rep2:scan:289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346472", "EXTRACTSCAN": "24933", "SCANS": "24933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0669000000-fa49a2b42c10e9641199"}, "peaks": [[150.041794, 141.0], [150.977997, 104.0], [152.219193, 38.0], [152.876205, 38.0], [152.993393, 90.0], [158.352203, 66.0], [163.203094, 38.0], [164.997192, 75.0], [166.126205, 38.0], [170.317505, 38.0], [177.439499, 38.0], [181.484604, 42.0], [186.186295, 38.0], [190.047806, 38.0], [192.050797, 42.0], [192.989807, 273.0], [195.300797, 38.0], [195.711304, 38.0], [197.518906, 38.0], [198.066803, 38.0], [201.478394, 42.0], [210.928406, 90.0], [211.0, 306.0], [211.199203, 38.0], [215.292801, 38.0], [218.951797, 38.0], [221.800995, 38.0], [234.802002, 38.0], [241.084, 38.0], [245.047302, 104.0], [250.961105, 118.0], [250.989105, 71.0], [251.9841, 52.0], [267.221405, 38.0], [269.998993, 85.0], [282.084686, 85.0], [284.008606, 47.0], [293.796906, 113.0], [299.887299, 66.0], [304.705811, 85.0], [304.94101, 75.0], [349.99469, 90.0], [366.022095, 434.0], [369.309204, 42.0], [384.030792, 999.0], [385.034607, 57.0], [387.509705, 38.0], [398.591003, 38.0], [400.925903, 108.0], [407.750214, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 118.0776 Da; putative annotation: N/A; putative formula: C3H11N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:1697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346473", "EXTRACTSCAN": "24934", "SCANS": "24934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08nj-9740000000-dd57fb53aa4e709aaf2e"}, "peaks": [[42.000599, 333.0], [43.0158, 333.0], [59.012798, 999.0], [61.985901, 999.0], [71.008102, 666.0], [73.029602, 333.0], [79.956703, 333.0], [80.966499, 666.0], [81.949501, 666.0], [84.014503, 333.0], [85.0261, 999.0], [87.003403, 333.0], [89.019302, 666.0], [94.024399, 333.0], [94.9767, 333.0], [96.956398, 999.0], [99.039101, 285.0], [101.0224, 333.0], [103.039703, 285.0], [108.0187, 333.0], [111.017601, 999.0], [113.015198, 333.0], [119.027496, 333.0], [122.033096, 333.0], [123.072403, 333.0], [124.004898, 333.0], [125.025803, 333.0], [126.999397, 333.0], [131.031601, 333.0], [139.023102, 333.0], [143.055405, 333.0], [149.048996, 333.0], [153.078796, 333.0], [163.116394, 333.0], [165.048096, 333.0], [167.114594, 333.0], [171.096893, 666.0], [178.966995, 333.0], [198.998795, 333.0], [204.058304, 333.0], [205.151901, 666.0], [207.080795, 666.0], [208.062897, 285.0], [215.158798, 285.0], [221.0448, 333.0], [223.076294, 333.0], [235.078598, 333.0], [249.151398, 333.0], [267.039703, 333.0], [267.163696, 666.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 114.0674 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_02469:scan:6973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346474", "EXTRACTSCAN": "24935", "SCANS": "24935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-1209800000-fcaef098c6b1047f020d"}, "peaks": [[59.013302, 117.0], [72.992699, 78.0], [73.029099, 45.0], [80.916702, 45.0], [85.029503, 44.0], [87.0448, 62.0], [97.065804, 39.0], [111.081497, 38.0], [112.985603, 220.0], [123.044899, 38.0], [137.060593, 43.0], [139.076599, 44.0], [151.076202, 68.0], [153.056107, 43.0], [163.112305, 49.0], [175.076797, 53.0], [194.048996, 46.0], [195.1026, 53.0], [209.154602, 97.0], [287.164001, 53.0], [309.152496, 87.0], [309.171387, 85.0], [313.141815, 182.0], [313.179993, 49.0], [313.216614, 57.0], [331.152588, 999.0], [333.207001, 66.0], [339.195099, 63.0], [339.233307, 61.0], [355.228394, 39.0], [357.169891, 53.0], [357.207703, 86.0], [357.242798, 107.0], [373.239014, 70.0], [377.162811, 38.0], [377.196198, 139.0], [377.23349, 167.0], [383.2229, 97.0], [383.258911, 78.0], [399.214905, 49.0], [401.198303, 116.0], [401.232391, 247.0], [401.268707, 131.0], [427.213989, 47.0], [427.248108, 47.0], [445.1539, 91.0], [445.18689, 140.0], [445.222595, 661.0], [445.259003, 673.0], [445.295898, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 292.1326 Da; putative annotation: N/A; putative formula: C17H16N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346475", "EXTRACTSCAN": "24936", "SCANS": "24936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9820000000-c4f92d5b80ef9e3924f3"}, "peaks": [[57.0336, 373.0], [59.012798, 655.0], [69.033401, 279.0], [71.012802, 486.0], [72.991997, 697.0], [73.028503, 999.0], [75.0075, 556.0], [83.012802, 273.0], [83.049004, 322.0], [85.028397, 437.0], [87.007599, 420.0], [87.043999, 290.0], [93.033997, 249.0], [95.049301, 234.0], [97.028397, 329.0], [99.007797, 218.0], [99.044197, 474.0], [101.023201, 307.0], [107.049103, 296.0], [109.028702, 372.0], [111.007599, 196.0], [111.044197, 360.0], [113.023201, 428.0], [123.043602, 299.0], [123.079903, 244.0], [125.060303, 318.0], [127.039101, 302.0], [137.059494, 311.0], [139.039505, 294.0], [139.075607, 263.0], [147.0439, 238.0], [149.059906, 254.0], [153.054092, 279.0], [160.841003, 460.0], [162.838501, 364.0], [163.076004, 226.0], [167.071106, 269.0], [175.075302, 206.0], [177.091507, 229.0], [191.070404, 254.0], [201.165207, 212.0], [215.071793, 208.0], [219.056396, 806.0], [219.083405, 603.0], [227.108795, 254.0], [227.993698, 189.0], [303.153595, 408.0], [391.595703, 189.0], [493.193604, 189.0], [529.215576, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 170.0737 Da; putative annotation: N/A; putative formula: C5H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346476", "EXTRACTSCAN": "24937", "SCANS": "24937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-6920000000-3300fc3ae893d5f76dfd"}, "peaks": [[59.012699, 752.0], [71.012802, 356.0], [72.991997, 919.0], [73.028397, 999.0], [75.007599, 740.0], [81.0336, 394.0], [83.049103, 339.0], [85.028297, 567.0], [87.007698, 665.0], [93.033798, 309.0], [95.049103, 360.0], [97.028198, 484.0], [99.007797, 331.0], [99.0438, 358.0], [101.023201, 391.0], [107.049599, 416.0], [111.044098, 408.0], [113.023399, 469.0], [115.919296, 279.0], [116.927399, 541.0], [118.634003, 259.0], [121.064499, 334.0], [123.0438, 367.0], [125.023598, 418.0], [125.0597, 399.0], [135.044098, 479.0], [137.059906, 492.0], [139.038803, 317.0], [149.060196, 387.0], [151.039093, 337.0], [153.054794, 333.0], [160.841202, 837.0], [162.838196, 459.0], [163.076202, 309.0], [165.055405, 273.0], [169.048798, 305.0], [175.075302, 377.0], [185.095596, 328.0], [187.076508, 412.0], [191.071503, 435.0], [203.071198, 400.0], [213.090393, 313.0], [215.072296, 286.0], [217.084702, 286.0], [225.854706, 528.0], [245.115601, 292.0], [246.400696, 259.0], [397.149994, 272.0], [467.174103, 318.0], [511.180603, 979.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 732.307 Da; putative annotation: N/A; putative formula: C34H49N6O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.368000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S75_neg_1:scan:757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346477", "EXTRACTSCAN": "24938", "SCANS": "24938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-8902001000-2566ace0663f758557f4"}, "peaks": [[68.019203, 39.0], [69.033401, 66.0], [70.0895, 50.0], [71.012802, 379.0], [73.028397, 613.0], [81.0336, 131.0], [81.432297, 45.0], [83.012802, 286.0], [83.0494, 51.0], [84.020599, 171.0], [85.028603, 362.0], [85.999901, 234.0], [87.008102, 44.0], [95.012802, 65.0], [96.616898, 42.0], [97.028397, 153.0], [97.110802, 47.0], [99.007797, 95.0], [99.044197, 554.0], [101.023499, 686.0], [109.028503, 65.0], [113.023499, 71.0], [115.039001, 78.0], [117.055199, 251.0], [123.007896, 79.0], [125.023697, 108.0], [127.038902, 170.0], [131.033798, 75.0], [139.003006, 51.0], [140.010498, 55.0], [141.018204, 67.0], [142.026306, 212.0], [145.049896, 68.0], [155.0345, 44.0], [157.050705, 250.0], [165.055206, 132.0], [173.043701, 43.0], [175.060593, 999.0], [177.075699, 69.0], [185.044693, 95.0], [210.794403, 41.0], [217.071899, 149.0], [224.943405, 63.0], [335.13559, 844.0], [343.738312, 46.0], [395.156403, 244.0], [421.173615, 200.0], [451.180298, 86.0], [671.280273, 459.0], [731.301025, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 166.0845 Da; putative annotation: N/A; putative formula: C7H10N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_38_T10_NEG:scan:4581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346478", "EXTRACTSCAN": "24939", "SCANS": "24939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-36430d473d541ac6e814"}, "peaks": [[59.012402, 33.0], [59.012798, 59.0], [59.013199, 80.0], [59.013599, 66.0], [59.014099, 38.0], [71.012199, 26.0], [71.012703, 48.0], [71.013298, 64.0], [71.013901, 51.0], [71.014503, 29.0], [75.007401, 43.0], [75.008102, 69.0], [75.008698, 76.0], [75.0093, 52.0], [75.009903, 26.0], [85.027901, 53.0], [85.028603, 89.0], [85.029404, 94.0], [85.030098, 63.0], [85.030899, 32.0], [113.023804, 41.0], [113.024902, 50.0], [113.0261, 26.0], [123.007103, 47.0], [123.0084, 66.0], [123.009697, 53.0], [123.011002, 31.0], [124.0159, 48.0], [124.017303, 48.0], [131.030807, 28.0], [131.032196, 73.0], [131.0336, 121.0], [131.035095, 133.0], [131.036499, 90.0], [131.037903, 46.0], [149.038696, 44.0], [149.040497, 180.0], [149.042206, 490.0], [149.0439, 823.0], [149.045593, 999.0], [149.047394, 734.0], [149.049103, 413.0], [149.050797, 133.0], [149.052505, 38.0], [165.0392, 26.0], [255.224594, 38.0], [255.2285, 68.0], [255.232407, 93.0], [255.236206, 75.0], [255.240097, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 206.0427 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346479", "EXTRACTSCAN": "24940", "SCANS": "24940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvk-1910030000-66b0848a9c6b83068999"}, "peaks": [[59.013302, 158.0], [72.4767, 152.0], [73.029297, 179.0], [75.420898, 131.0], [100.539497, 164.0], [101.024101, 262.0], [103.003502, 508.0], [119.034897, 258.0], [121.706299, 163.0], [124.508797, 158.0], [137.411896, 126.0], [141.019501, 174.0], [143.0345, 343.0], [161.045807, 508.0], [179.056595, 310.0], [179.345596, 149.0], [205.036301, 296.0], [221.066803, 199.0], [278.485992, 150.0], [385.098602, 183.0], [476.537201, 189.0], [505.031006, 171.0], [547.15332, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Phenyl-.beta.-alanine (delta mass: 71.9959 Da; putative annotation: N/A; putative formula: CN2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:3364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346480", "EXTRACTSCAN": "24941", "SCANS": "24941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvk-0900000000-a5ae238613f9cb15068c"}, "peaks": [[91.054398, 32.0], [91.062103, 13.0], [93.035004, 77.0], [103.055199, 574.0], [103.068802, 20.0], [118.067398, 33.0], [119.049599, 44.0], [145.030106, 16.0], [146.570099, 36.0], [147.045502, 999.0], [150.057205, 25.0], [164.071106, 973.0], [192.069504, 47.0], [236.046097, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 110.0734 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S10:scan:46", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346481", "EXTRACTSCAN": "24942", "SCANS": "24942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9270000000-416f07b137f16be5ac49"}, "peaks": [[57.034801, 592.0], [59.014099, 999.0], [69.033699, 536.0], [71.013199, 322.0], [71.049599, 214.0], [73.028999, 212.0], [80.102501, 142.0], [83.050102, 292.0], [85.029602, 300.0], [87.008698, 347.0], [87.044998, 226.0], [95.050499, 207.0], [97.0298, 291.0], [97.066299, 296.0], [99.045403, 565.0], [109.066299, 218.0], [111.045403, 209.0], [126.8993, 145.0], [141.324203, 156.0], [157.089005, 183.0], [168.534195, 155.0], [175.149704, 345.0], [193.1595, 214.0], [209.118393, 176.0], [211.0979, 199.0], [213.470306, 657.0], [227.202499, 867.0], [229.196594, 200.0], [237.149307, 440.0], [255.162201, 145.0], [255.196198, 322.0], [272.229706, 163.0], [273.104614, 206.0], [273.137085, 592.0], [273.17749, 498.0], [273.235413, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1174.3642 Da; putative annotation: N/A; putative formula: C84H42N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1353.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200506_neg_2:scan:675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346482", "EXTRACTSCAN": "24943", "SCANS": "24943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2920000000-0deaa328447c4f9ff2a8"}, "peaks": [[78.434601, 176.0], [83.012703, 265.0], [86.669502, 154.0], [89.023201, 248.0], [97.028397, 408.0], [101.0233, 999.0], [104.834801, 167.0], [111.349503, 126.0], [113.023598, 523.0], [119.0345, 148.0], [125.0233, 187.0], [143.034393, 447.0], [161.044296, 990.0], [161.378006, 143.0], [174.682495, 152.0], [179.055496, 231.0], [203.055893, 244.0], [221.065598, 283.0], [247.712494, 142.0], [266.764801, 153.0], [269.5047, 149.0], [284.300598, 178.0], [383.118103, 326.0], [543.536377, 153.0], [718.70343, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 196.0488 Da; putative annotation: N/A; putative formula: C8H8N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_RC5_01_8366:scan:236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346483", "EXTRACTSCAN": "24944", "SCANS": "24944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1941103310-b87bf9f5e4e802005a67"}, "peaks": [[84.991997, 101.0], [89.025803, 79.0], [95.048599, 66.0], [99.043503, 296.0], [101.023598, 211.0], [112.987, 999.0], [113.024002, 118.0], [119.032303, 195.0], [120.038498, 77.0], [143.031998, 65.0], [155.035507, 84.0], [161.048706, 221.0], [167.031494, 540.0], [173.043198, 57.0], [179.055099, 516.0], [201.032898, 59.0], [203.052002, 221.0], [203.773697, 81.0], [221.067703, 497.0], [225.036804, 62.0], [245.060196, 71.0], [263.067413, 111.0], [263.096985, 210.0], [287.075287, 67.0], [301.086212, 62.0], [305.08429, 142.0], [323.102203, 160.0], [339.026489, 57.0], [341.105194, 106.0], [345.103607, 58.0], [468.144989, 60.0], [473.162109, 63.0], [485.14801, 132.0], [486.177399, 64.0], [488.065704, 60.0], [489.118408, 84.0], [543.963013, 108.0], [629.183472, 623.0], [630.190674, 101.0], [647.195618, 246.0], [651.177185, 98.0], [729.254028, 632.0], [730.209778, 86.0], [730.25238, 187.0], [751.216492, 122.0], [797.213501, 60.0], [815.282471, 64.0], [829.298401, 417.0], [830.306885, 95.0], [851.305115, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnusone (delta mass: 66.0533 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301372_JF_TREC_SW_SPE_DOM_RSC_LSI_02_PPL_2_Neg:scan:2754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346484", "EXTRACTSCAN": "24945", "SCANS": "24945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9112000000-ddec2b3b3f19c2fbd40f"}, "peaks": [[59.013, 18.0], [78.9179, 56.0], [79.956497, 25.0], [80.915901, 55.0], [80.964302, 42.0], [81.033699, 122.0], [83.049301, 999.0], [96.959099, 21.0], [126.903503, 15.0], [127.039398, 53.0], [145.050201, 68.0], [159.065704, 93.0], [217.107803, 70.0], [225.058701, 10.0], [227.144104, 12.0], [243.176407, 11.0], [253.159698, 11.0], [254.987793, 11.0], [271.135712, 22.0], [271.1716, 49.0], [297.151703, 11.0], [297.187012, 13.0], [314.957092, 14.0], [315.089813, 14.0], [315.125305, 19.0], [315.160706, 61.0], [315.198395, 29.0], [327.134705, 11.0], [359.075989, 13.0], [359.113586, 19.0], [359.149109, 88.0], [359.189087, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 212.0937 Da; putative annotation: N/A; putative formula: C13H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346485", "EXTRACTSCAN": "24946", "SCANS": "24946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ec-4964000000-2cf8294c15b5fa2ae7fd"}, "peaks": [[34.965599, 999.0], [59.008999, 666.0], [61.9832, 666.0], [71.0075, 333.0], [75.003502, 666.0], [94.0252, 333.0], [96.961403, 333.0], [99.037201, 333.0], [101.061401, 666.0], [108.0401, 666.0], [110.0345, 333.0], [111.005203, 333.0], [135.031601, 333.0], [136.011597, 333.0], [145.021606, 333.0], [149.053604, 666.0], [151.038498, 333.0], [155.070496, 333.0], [160.032593, 333.0], [161.051193, 666.0], [162.060501, 666.0], [163.033401, 333.0], [187.055893, 333.0], [189.040894, 666.0], [190.010193, 333.0], [193.0112, 333.0], [195.078598, 333.0], [197.107605, 333.0], [199.105499, 333.0], [201.017807, 333.0], [206.060394, 333.0], [208.056396, 666.0], [213.136703, 333.0], [217.104706, 333.0], [219.055603, 333.0], [221.059097, 999.0], [223.138901, 333.0], [227.092606, 333.0], [229.089905, 333.0], [231.055405, 333.0], [233.022797, 333.0], [234.983505, 333.0], [255.109406, 666.0], [283.102295, 666.0], [301.129913, 666.0], [307.193695, 666.0], [325.205292, 999.0], [331.114288, 666.0], [343.133606, 999.0], [361.134186, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 219.0751 Da; putative annotation: N/A; putative formula: C9H17NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:3224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346486", "EXTRACTSCAN": "24947", "SCANS": "24947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-8910000000-2eac7f09e409d02e71a0"}, "peaks": [[44.9944, 126.0], [45.991501, 66.0], [57.9725, 191.0], [59.014, 191.0], [61.986, 520.0], [71.010399, 251.0], [73.031898, 191.0], [75.0075, 191.0], [83.012299, 126.0], [85.027, 251.0], [86.019997, 66.0], [87.004303, 562.0], [88.0364, 126.0], [89.020203, 419.0], [95.006203, 66.0], [97.026398, 191.0], [97.829498, 54.0], [99.003502, 66.0], [100.036697, 54.0], [101.021698, 999.0], [111.010597, 126.0], [112.040604, 251.0], [113.024597, 191.0], [115.038498, 126.0], [119.030899, 251.0], [124.038002, 66.0], [125.021301, 126.0], [129.022202, 66.0], [130.050705, 126.0], [131.041397, 66.0], [138.052094, 66.0], [142.050201, 66.0], [143.036804, 317.0], [145.0457, 66.0], [161.044006, 508.0], [164.030807, 66.0], [170.051804, 66.0], [176.816101, 66.0], [177.040497, 66.0], [179.052597, 191.0], [188.059906, 66.0], [206.045197, 54.0], [212.057602, 66.0], [218.104706, 191.0], [250.094803, 126.0], [255.944901, 66.0], [277.927887, 66.0], [292.110413, 54.0], [310.108185, 191.0], [398.113586, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 1103.7498 Da; putative annotation: N/A; putative formula: C63H101N5O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1411.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:5733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346487", "EXTRACTSCAN": "24948", "SCANS": "24948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6790000000-c3e698130da48cb3ed12"}, "peaks": [[83.013199, 111.0], [87.007896, 762.0], [89.023399, 161.0], [97.028503, 60.0], [100.039597, 128.0], [101.023598, 203.0], [108.544502, 55.0], [112.039497, 63.0], [113.023399, 117.0], [119.0345, 85.0], [125.678001, 57.0], [126.054802, 90.0], [130.156494, 59.0], [142.050293, 102.0], [143.033905, 103.0], [161.045593, 58.0], [168.065399, 63.0], [179.054596, 62.0], [213.4319, 236.0], [290.087585, 999.0], [291.091614, 203.0], [443.637207, 59.0], [448.341888, 60.0], [593.566711, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 520.1583 Da; putative annotation: N/A; putative formula: C25H28O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346488", "EXTRACTSCAN": "24949", "SCANS": "24949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900010000-e0b5c2dd8066b732982d"}, "peaks": [[57.0331, 110.0], [59.012501, 221.0], [67.017403, 47.0], [68.996803, 80.0], [69.033203, 39.0], [69.0644, 33.0], [69.609596, 128.0], [69.613701, 72.0], [71.012497, 380.0], [83.012398, 35.0], [85.028198, 490.0], [89.023003, 119.0], [95.012398, 211.0], [95.048897, 73.0], [96.776901, 47.0], [96.781998, 54.0], [101.023003, 98.0], [108.251999, 40.0], [111.007103, 40.0], [113.022903, 999.0], [119.033302, 54.0], [119.048798, 46.0], [121.027901, 46.0], [123.043503, 132.0], [139.002304, 59.0], [143.033798, 98.0], [150.030701, 84.0], [151.038406, 120.0], [161.044495, 399.0], [179.054703, 101.0], [189.164902, 38.0], [197.080704, 79.0], [203.5177, 34.0], [204.023407, 36.0], [222.654907, 38.0], [223.059296, 64.0], [224.649796, 37.0], [295.151215, 41.0], [367.847198, 38.0], [565.176819, 505.0], [699.213928, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 1.9348 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_76RM_BESC-866-Corv-RM_2_Rg70to1050-CE102040-root-S1_Run813:scan:1050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346489", "EXTRACTSCAN": "24950", "SCANS": "24950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-3930000000-01f5f41033ac78116105"}, "peaks": [[57.033901, 160.0], [60.657501, 50.0], [62.197701, 59.0], [63.881001, 51.0], [68.997803, 132.0], [71.013496, 294.0], [73.028801, 57.0], [75.136497, 61.0], [83.013298, 126.0], [85.029297, 301.0], [90.818199, 58.0], [99.008698, 249.0], [111.008797, 788.0], [112.988098, 999.0], [113.024597, 82.0], [115.004501, 80.0], [129.019394, 642.0], [139.111404, 55.0], [142.998306, 130.0], [165.090897, 64.0], [168.3694, 64.0], [173.008896, 705.0], [177.038193, 129.0], [191.019394, 175.0], [197.044998, 158.0], [207.047897, 318.0], [208.985107, 100.0], [215.964706, 64.0], [226.997406, 419.0], [227.056107, 205.0], [227.092606, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 324.197 Da; putative annotation: N/A; putative formula: C17H29N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:5199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346490", "EXTRACTSCAN": "24951", "SCANS": "24951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0039000000-3741275ab4f2a80f4204"}, "peaks": [[209.118805, 25.0], [227.145798, 49.0], [235.097107, 14.0], [239.145401, 36.0], [259.134705, 11.0], [271.13501, 191.0], [287.129913, 11.0], [295.208405, 87.0], [311.201996, 15.0], [313.146606, 18.0], [313.218414, 10.0], [327.198212, 56.0], [329.213806, 14.0], [339.197906, 999.0], [355.193298, 51.0], [356.200287, 12.0], [357.20929, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 547.5295 Da; putative annotation: N/A; putative formula: C32H65N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.638000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SFG-WM_n:scan:5186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346491", "EXTRACTSCAN": "24952", "SCANS": "24952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3961010000-41c4b7c39b3632700a9c"}, "peaks": [[85.028297, 169.0], [89.023201, 715.0], [101.023499, 859.0], [113.023201, 476.0], [115.865799, 137.0], [119.034103, 244.0], [132.893295, 168.0], [138.5401, 150.0], [212.921097, 999.0], [281.248291, 180.0], [283.264404, 225.0], [305.040985, 296.0], [495.389404, 172.0], [538.544189, 193.0], [564.540588, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305188 Harmol (delta mass: 43.908 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_icMERS_12HRS_E_LIPID_044_NEG_24April17_Polaroid_HSST-T3-A923:scan:19149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346492", "EXTRACTSCAN": "24953", "SCANS": "24953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-58dc6e6e1d78acb7559c"}, "peaks": [[146.028702, 247.0], [151.108994, 288.0], [154.746399, 246.0], [182.031403, 298.0], [196.115799, 221.0], [197.0811, 999.0], [223.149704, 509.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 41.9858 Da; putative annotation: N/A; putative formula: H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_MOCK_12HRS_A_LIPID_020_NEG_24Jun16_Legolas_HSS-T3_A925:scan:94", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346493", "EXTRACTSCAN": "24954", "SCANS": "24954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015c-0900000000-f75c271edf2526575f12"}, "peaks": [[110.071297, 127.0], [150.018707, 181.0], [164.048096, 326.0], [166.093903, 999.0], [178.236801, 162.0], [181.139496, 742.0], [190.115906, 233.0], [190.950607, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 320.344 Da; putative annotation: N/A; putative formula: C23H44)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.479000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096845_n:scan:2741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346494", "EXTRACTSCAN": "24955", "SCANS": "24955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9800000000-688abb756a1d24b583e2"}, "peaks": [[52.271, 206.0], [53.8484, 164.0], [59.012299, 999.0], [71.012199, 448.0], [89.022903, 949.0], [93.501099, 234.0], [101.022797, 672.0], [112.984001, 752.0], [119.033401, 501.0], [146.279404, 208.0], [171.680099, 211.0], [184.060593, 333.0], [197.185699, 209.0], [337.350006, 299.0], [438.396393, 320.0], [528.777527, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309331 Diferuloyl putrescine (delta mass: 334.2139 Da; putative annotation: N/A; putative formula: C20H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346495", "EXTRACTSCAN": "24956", "SCANS": "24956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0141900000-b30e05356ced64cda831"}, "peaks": [[134.038895, 25.0], [135.044098, 21.0], [143.037292, 11.0], [149.060699, 78.0], [175.036102, 39.0], [191.070404, 16.0], [193.050095, 29.0], [209.076797, 13.0], [223.061798, 31.0], [235.057205, 26.0], [263.15329, 22.0], [274.095001, 51.0], [289.118103, 432.0], [295.083191, 39.0], [316.16861, 85.0], [333.143402, 33.0], [337.093506, 119.0], [436.226501, 277.0], [436.261597, 52.0], [439.187988, 999.0], [440.192108, 24.0], [466.242493, 25.0], [598.264282, 11.0], [598.280823, 31.0], [628.290283, 86.0], [773.352478, 25.0], [773.487915, 19.0], [773.5271, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 78.0391 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346496", "EXTRACTSCAN": "24957", "SCANS": "24957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9665000000-eda7a8ac04730864d78f"}, "peaks": [[57.0336, 110.0], [59.012901, 229.0], [69.033798, 91.0], [71.013, 157.0], [72.992302, 323.0], [73.028503, 259.0], [75.007797, 290.0], [83.0494, 103.0], [85.028397, 283.0], [87.008003, 273.0], [87.044197, 183.0], [95.049202, 121.0], [97.028503, 105.0], [97.065002, 83.0], [99.044197, 149.0], [101.023399, 111.0], [111.044098, 117.0], [113.023499, 157.0], [113.060097, 73.0], [115.039101, 108.0], [121.065201, 85.0], [123.0439, 132.0], [123.080704, 114.0], [125.059502, 91.0], [139.075607, 100.0], [141.054794, 85.0], [141.091599, 99.0], [143.070602, 83.0], [147.028702, 70.0], [151.076294, 111.0], [153.055496, 107.0], [153.091705, 81.0], [155.071396, 104.0], [167.071793, 82.0], [169.085907, 96.0], [181.086105, 74.0], [209.080505, 94.0], [210.055603, 146.0], [216.102905, 76.0], [220.269806, 330.0], [225.067001, 344.0], [228.067902, 87.0], [241.107101, 99.0], [242.084, 263.0], [253.060303, 252.0], [259.113007, 85.0], [285.095215, 198.0], [285.131287, 126.0], [303.106201, 999.0], [303.144012, 722.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 264.2447 Da; putative annotation: N/A; putative formula: C18H32O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:6900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346497", "EXTRACTSCAN": "24958", "SCANS": "24958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900100000-351517ae57571c91765f"}, "peaks": [[58.028301, 38.0], [58.194599, 15.0], [60.0121, 14.0], [66.190201, 14.0], [71.380798, 14.0], [72.007698, 26.0], [74.023201, 16.0], [91.800499, 56.0], [93.033096, 41.0], [107.048897, 114.0], [116.926399, 23.0], [119.049004, 118.0], [125.094902, 17.0], [127.565903, 17.0], [136.076202, 18.0], [163.038696, 176.0], [168.140701, 17.0], [180.065598, 999.0], [280.266296, 28.0], [292.265686, 30.0], [362.491486, 19.0], [400.321411, 120.0], [444.313599, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 542.1842 Da; putative annotation: N/A; putative formula: C34H26N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2110167_neg:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346498", "EXTRACTSCAN": "24959", "SCANS": "24959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8910000000-1bbe61561fc3bb02a095"}, "peaks": [[52.695999, 45.0], [53.103699, 46.0], [56.985901, 47.0], [59.013401, 600.0], [71.013603, 498.0], [75.156898, 52.0], [83.013603, 77.0], [85.029297, 90.0], [87.008598, 71.0], [89.024399, 999.0], [95.013901, 83.0], [97.029297, 57.0], [101.024399, 503.0], [103.719299, 50.0], [108.521202, 52.0], [113.024498, 696.0], [117.735901, 47.0], [119.034798, 272.0], [125.024399, 122.0], [129.802704, 50.0], [143.034897, 606.0], [161.045395, 153.0], [179.055695, 151.0], [184.603302, 50.0], [191.069794, 53.0], [207.6483, 51.0], [215.000107, 54.0], [230.449402, 53.0], [235.082108, 283.0], [278.364014, 46.0], [379.12439, 136.0], [515.802795, 52.0], [694.822571, 55.0], [703.228882, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 26.0374 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098335_n:scan:1414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346499", "EXTRACTSCAN": "24960", "SCANS": "24960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9850100000-a326426079f04d6036b0"}, "peaks": [[52.0658, 55.0], [59.009701, 91.0], [59.012402, 999.0], [61.226501, 61.0], [68.945198, 57.0], [71.012299, 108.0], [72.928802, 58.0], [75.007698, 84.0], [84.490601, 57.0], [99.043701, 72.0], [100.721199, 63.0], [101.022697, 99.0], [111.080002, 153.0], [111.315598, 60.0], [125.0961, 316.0], [128.944199, 71.0], [139.075699, 85.0], [155.311996, 79.0], [171.101807, 94.0], [173.081604, 155.0], [187.096603, 425.0], [201.113403, 98.0], [209.118195, 141.0], [217.748795, 79.0], [261.134613, 157.0], [299.166107, 536.0], [398.610199, 72.0], [461.221191, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346500", "EXTRACTSCAN": "24961", "SCANS": "24961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ai-9724000000-8257e84a13ac10532909"}, "peaks": [[57.0336, 102.0], [59.013, 264.0], [69.0336, 109.0], [71.012802, 281.0], [72.992104, 786.0], [73.028503, 562.0], [75.007797, 446.0], [83.049202, 149.0], [85.028503, 409.0], [87.007698, 226.0], [87.044098, 168.0], [89.023499, 112.0], [97.028503, 225.0], [97.064697, 126.0], [99.008003, 81.0], [99.044296, 285.0], [101.023598, 236.0], [109.028397, 79.0], [109.065201, 151.0], [111.044296, 170.0], [113.023598, 182.0], [113.060204, 143.0], [115.039299, 138.0], [117.0186, 157.0], [123.044403, 114.0], [125.059898, 210.0], [127.039497, 103.0], [127.075798, 130.0], [129.054504, 99.0], [131.034897, 108.0], [135.045105, 85.0], [137.059906, 119.0], [139.0392, 85.0], [139.075806, 129.0], [141.054001, 115.0], [151.039398, 81.0], [151.076401, 135.0], [155.070694, 260.0], [177.040298, 685.0], [211.097198, 82.0], [219.800095, 376.0], [246.114807, 96.0], [271.108185, 85.0], [289.119507, 265.0], [297.099915, 122.0], [297.134308, 85.0], [315.106506, 139.0], [315.144012, 172.0], [333.113586, 999.0], [333.155212, 960.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 176.0685 Da; putative annotation: D-Pinitol; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0139:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346501", "EXTRACTSCAN": "24962", "SCANS": "24962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4903000000-c702119ae8a26fed887c"}, "peaks": [[75.008301, 78.0], [78.958603, 46.0], [80.964699, 32.0], [81.034203, 49.0], [83.013603, 116.0], [85.029297, 509.0], [87.008598, 316.0], [89.0243, 215.0], [95.013802, 49.0], [95.050003, 42.0], [97.029503, 113.0], [99.008904, 112.0], [99.044899, 47.0], [101.018097, 36.0], [101.024498, 666.0], [101.060402, 32.0], [103.040199, 62.0], [109.029503, 87.0], [111.008904, 91.0], [111.045502, 54.0], [112.040604, 42.0], [113.024597, 498.0], [115.039902, 46.0], [119.034798, 70.0], [122.061699, 36.0], [125.024696, 66.0], [127.0401, 47.0], [129.019302, 69.0], [129.055893, 124.0], [131.034897, 66.0], [137.061203, 38.0], [143.035004, 54.0], [161.045807, 400.0], [161.058807, 41.0], [163.061493, 133.0], [163.076797, 52.0], [163.113907, 46.0], [175.061798, 32.0], [177.077499, 194.0], [177.091599, 37.0], [189.092606, 65.0], [193.072006, 297.0], [205.071701, 48.0], [207.087296, 65.0], [251.102402, 39.0], [295.088104, 125.0], [295.121704, 48.0], [321.112305, 30.0], [339.088898, 405.0], [339.129608, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 452.2212 Da; putative annotation: 3-Hydroxy-6-methylheptyl 2-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside; putative formula: C20H36O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:1520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346502", "EXTRACTSCAN": "24963", "SCANS": "24963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-1921100000-a725f9ce24651ec5c99c"}, "peaks": [[89.023102, 202.0], [95.012299, 131.0], [97.028297, 41.0], [99.007797, 340.0], [101.0233, 999.0], [103.038902, 64.0], [111.007797, 40.0], [112.984398, 78.0], [113.0233, 835.0], [119.033699, 209.0], [125.0233, 418.0], [128.033905, 38.0], [129.018204, 87.0], [131.033798, 408.0], [137.022797, 144.0], [139.002594, 72.0], [143.033798, 329.0], [145.0495, 73.0], [151.002502, 71.0], [157.013107, 106.0], [159.028793, 85.0], [161.044693, 418.0], [163.060196, 151.0], [167.033798, 65.0], [171.101807, 90.0], [178.997803, 70.0], [179.055603, 40.0], [191.018906, 69.0], [205.071396, 293.0], [209.117798, 121.0], [221.067001, 118.0], [235.082108, 99.0], [253.092896, 157.0], [259.06189, 158.0], [269.045013, 195.0], [287.055786, 89.0], [297.076996, 104.0], [327.21759, 359.0], [328.220398, 81.0], [329.233002, 103.0], [350.235504, 63.0], [437.187012, 118.0], [455.197113, 113.0], [469.332489, 94.0], [485.242096, 188.0], [485.741699, 202.0], [487.342896, 108.0], [569.349304, 60.0], [601.37677, 121.0], [602.378418, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 72.0246 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_64_Top10_posneg:scan:1213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346503", "EXTRACTSCAN": "24964", "SCANS": "24964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9200000000-8d12fd727d88b632b4f5"}, "peaks": [[59.013, 231.0], [59.013199, 407.0], [59.013401, 556.0], [59.013699, 460.0], [59.013901, 271.0], [68.997101, 107.0], [68.997398, 301.0], [68.997704, 536.0], [68.998001, 739.0], [68.998199, 620.0], [68.998497, 368.0], [68.998802, 131.0], [71.0131, 229.0], [71.013397, 415.0], [71.013603, 584.0], [71.013901, 505.0], [71.014198, 303.0], [71.014503, 113.0], [72.9925, 103.0], [72.992798, 167.0], [72.993103, 187.0], [72.993401, 127.0], [73.029099, 117.0], [73.029404, 132.0], [73.029701, 91.0], [87.007896, 215.0], [87.008301, 518.0], [87.008598, 850.0], [87.009003, 999.0], [87.009399, 712.0], [87.009804, 385.0], [87.010201, 103.0], [101.023499, 132.0], [101.024002, 240.0], [101.024498, 331.0], [101.025002, 276.0], [101.025497, 164.0], [112.050697, 202.0], [112.051201, 354.0], [112.051804, 474.0], [112.052299, 382.0], [112.052902, 226.0], [112.987396, 188.0], [112.987999, 293.0], [112.988503, 297.0], [112.989098, 190.0], [161.045593, 99.0], [265.090515, 91.0], [265.092499, 135.0], [265.094604, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 206.0944 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346504", "EXTRACTSCAN": "24965", "SCANS": "24965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tb-9863000000-71eb6fbafed3b6061674"}, "peaks": [[57.0336, 434.0], [59.012798, 647.0], [69.033699, 209.0], [71.012802, 310.0], [72.992203, 681.0], [73.028503, 931.0], [75.007698, 500.0], [83.012901, 200.0], [85.028503, 200.0], [87.007896, 770.0], [95.0495, 330.0], [97.028603, 344.0], [99.044601, 199.0], [101.023399, 263.0], [107.049004, 278.0], [109.028397, 334.0], [109.065002, 224.0], [113.0233, 288.0], [115.038696, 218.0], [123.044502, 358.0], [125.060204, 233.0], [135.080307, 212.0], [137.060104, 284.0], [139.075806, 201.0], [141.054703, 204.0], [149.060501, 260.0], [151.075806, 225.0], [161.096497, 216.0], [163.075195, 221.0], [165.055603, 307.0], [173.095596, 272.0], [175.112, 265.0], [177.091797, 227.0], [187.074203, 206.0], [193.087204, 218.0], [201.128098, 233.0], [203.1082, 211.0], [205.084702, 250.0], [217.121506, 363.0], [218.995605, 497.0], [219.022507, 792.0], [219.102097, 302.0], [233.118896, 400.0], [247.134506, 283.0], [277.108398, 263.0], [277.142792, 303.0], [303.157013, 332.0], [365.162109, 274.0], [397.141693, 999.0], [397.191803, 716.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 378.1675 Da; putative annotation: N/A; putative formula: C20H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:7507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346505", "EXTRACTSCAN": "24966", "SCANS": "24966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fu2-2900000000-b4cb29746f794b74f974"}, "peaks": [[59.0131, 244.0], [64.716499, 68.0], [71.013199, 198.0], [73.0289, 170.0], [73.9795, 70.0], [85.029198, 184.0], [86.5187, 75.0], [89.024002, 138.0], [91.914299, 227.0], [93.034203, 90.0], [99.0084, 149.0], [101.0242, 584.0], [111.008499, 100.0], [112.985802, 129.0], [113.024399, 192.0], [114.912201, 78.0], [123.008797, 72.0], [125.024101, 360.0], [135.045303, 179.0], [146.8983, 72.0], [149.024796, 76.0], [157.402695, 83.0], [161.024704, 73.0], [161.046005, 84.0], [161.060699, 149.0], [163.0401, 99.0], [165.019104, 199.0], [166.998795, 99.0], [167.1138, 78.0], [169.014099, 938.0], [175.793198, 76.0], [179.034897, 443.0], [180.043198, 508.0], [181.087097, 270.0], [182.090897, 86.0], [191.056107, 315.0], [194.058105, 134.0], [195.065994, 999.0], [196.069702, 91.0], [196.385605, 76.0], [210.053101, 84.0], [225.076797, 186.0], [233.009201, 206.0], [240.227097, 73.0], [249.041504, 84.0], [300.999115, 350.0], [343.140015, 112.0], [357.182098, 79.0], [495.950287, 88.0], [531.887573, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 232.1104 Da; putative annotation: N/A; putative formula: C7H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346506", "EXTRACTSCAN": "24967", "SCANS": "24967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-7920100000-09f97263990da4484865"}, "peaks": [[57.033501, 279.0], [59.012798, 539.0], [69.033501, 195.0], [71.012703, 353.0], [72.992104, 773.0], [73.028397, 711.0], [75.007599, 576.0], [81.0336, 195.0], [83.012398, 230.0], [85.028397, 582.0], [87.007599, 570.0], [97.028297, 466.0], [99.0075, 311.0], [99.0438, 411.0], [101.0233, 340.0], [109.028503, 303.0], [109.064499, 239.0], [111.008102, 200.0], [111.0439, 466.0], [113.023201, 270.0], [115.038696, 305.0], [121.064697, 226.0], [123.0439, 314.0], [125.023598, 270.0], [125.059402, 203.0], [127.039001, 189.0], [133.064804, 195.0], [137.059601, 329.0], [139.039001, 199.0], [147.080795, 210.0], [149.060104, 218.0], [151.039001, 213.0], [151.074905, 226.0], [153.054794, 334.0], [163.074997, 243.0], [165.054092, 264.0], [175.075104, 243.0], [179.070099, 220.0], [181.049301, 218.0], [189.0923, 237.0], [191.071503, 276.0], [193.050507, 207.0], [201.091507, 214.0], [205.087097, 189.0], [215.107803, 195.0], [217.086502, 263.0], [220.712601, 676.0], [231.1035, 201.0], [411.166901, 242.0], [457.176697, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 272.1055 Da; putative annotation: N/A; putative formula: C9H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346507", "EXTRACTSCAN": "24968", "SCANS": "24968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9610010000-174dd160ad052a60c27a"}, "peaks": [[53.583599, 243.0], [55.549599, 213.0], [57.033501, 293.0], [59.012901, 594.0], [68.994301, 311.0], [71.012802, 393.0], [72.992203, 642.0], [73.028503, 999.0], [75.007599, 396.0], [83.012901, 402.0], [84.309097, 222.0], [85.028099, 318.0], [87.007896, 509.0], [87.044296, 276.0], [97.028603, 682.0], [98.717903, 244.0], [101.023399, 417.0], [104.550201, 228.0], [109.028702, 364.0], [111.044502, 482.0], [112.984703, 418.0], [113.023903, 373.0], [116.928101, 415.0], [121.029503, 256.0], [121.064598, 308.0], [121.172699, 239.0], [125.023399, 414.0], [153.055695, 349.0], [165.055695, 317.0], [167.071594, 216.0], [170.072601, 240.0], [217.087097, 281.0], [225.677399, 448.0], [271.099487, 386.0], [465.213013, 275.0], [509.169586, 895.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 7-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 319.0843 Da; putative annotation: N/A; putative formula: C19H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:24_b1t2__double_KO:scan:685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346508", "EXTRACTSCAN": "24969", "SCANS": "24969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0790000000-fd494462bafca1723b8a"}, "peaks": [[55.778099, 16.0], [63.8041, 18.0], [71.718498, 21.0], [79.467499, 24.0], [98.4505, 17.0], [99.261803, 18.0], [99.634697, 17.0], [132.055695, 380.0], [144.055801, 179.0], [150.878204, 19.0], [162.066498, 312.0], [168.080597, 23.0], [176.057007, 36.0], [188.0466, 27.0], [204.052094, 169.0], [206.056702, 999.0], [210.028503, 21.0], [368.347412, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 294.1842 Da; putative annotation: N/A; putative formula: C18H30O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D5:scan:1066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346509", "EXTRACTSCAN": "24970", "SCANS": "24970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054x-3920000000-965976048bdb804fd6e5"}, "peaks": [[57.033901, 68.0], [59.013302, 307.0], [62.145802, 34.0], [69.8908, 35.0], [71.013397, 231.0], [73.029099, 181.0], [81.034203, 63.0], [83.013397, 77.0], [83.050003, 67.0], [85.029198, 231.0], [87.044998, 77.0], [89.024498, 51.0], [91.917, 46.0], [97.029198, 75.0], [97.065804, 51.0], [99.008904, 57.0], [99.045097, 49.0], [101.024498, 574.0], [110.184196, 38.0], [111.081703, 120.0], [113.024597, 281.0], [115.076897, 43.0], [123.081802, 43.0], [125.060799, 85.0], [125.097198, 951.0], [131.035202, 393.0], [133.781906, 50.0], [137.061005, 58.0], [137.097198, 93.0], [153.091705, 43.0], [155.071701, 60.0], [155.107895, 667.0], [159.030502, 68.0], [161.046097, 171.0], [171.103394, 107.0], [181.087906, 83.0], [187.097595, 672.0], [197.1185, 47.0], [199.098099, 127.0], [201.1129, 97.0], [245.060699, 40.0], [246.394897, 44.0], [261.134796, 181.0], [291.181488, 999.0], [423.224487, 143.0], [443.223694, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 72.0367 Da; putative annotation: N/A; putative formula: C7H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_5:scan:483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346510", "EXTRACTSCAN": "24971", "SCANS": "24971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9400200000-ea27baf1a437ed3a5de5"}, "peaks": [[51.241798, 332.0], [59.0126, 559.0], [71.012703, 399.0], [72.992203, 380.0], [73.028297, 350.0], [80.915802, 445.0], [80.963699, 326.0], [83.750603, 319.0], [85.028503, 479.0], [87.007698, 503.0], [89.046799, 341.0], [111.0448, 365.0], [113.023598, 589.0], [160.841599, 938.0], [162.838699, 475.0], [225.714294, 425.0], [335.116913, 350.0], [441.098114, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 680.2416 Da; putative annotation: N/A; putative formula: C36H36N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346511", "EXTRACTSCAN": "24972", "SCANS": "24972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-9800000000-62f87af39c16497a3cad"}, "peaks": [[59.013599, 62.0], [71.013901, 181.0], [78.959099, 95.0], [82.723503, 47.0], [83.013802, 66.0], [85.029503, 138.0], [87.008698, 101.0], [89.024597, 177.0], [95.013901, 59.0], [96.960098, 999.0], [99.008698, 59.0], [100.278603, 49.0], [101.024696, 74.0], [110.067398, 49.0], [110.235397, 50.0], [113.024498, 940.0], [125.000999, 137.0], [126.055603, 61.0], [137.2827, 46.0], [139.115005, 47.0], [156.443604, 47.0], [161.045807, 218.0], [171.007294, 52.0], [216.033707, 47.0], [221.247498, 72.0], [340.03009, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 226.0481 Da; putative annotation: N/A; putative formula: C10H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346512", "EXTRACTSCAN": "24973", "SCANS": "24973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-8911000000-cc83265d589a891ab20f"}, "peaks": [[55.168999, 91.0], [56.563, 123.0], [59.013199, 261.0], [65.310799, 98.0], [71.013199, 296.0], [72.992599, 575.0], [87.0084, 435.0], [115.003799, 432.0], [135.029907, 142.0], [167.035202, 300.0], [172.6129, 112.0], [175.024902, 999.0], [223.024399, 241.0], [270.200989, 128.0], [301.058014, 133.0], [313.46521, 150.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 95.9698 Da; putative annotation: N/A; putative formula: O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:9_VNL:scan:1108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346513", "EXTRACTSCAN": "24974", "SCANS": "24974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0910000000-5189183cb4cbf72f8e9d"}, "peaks": [[121.028603, 58.0], [136.015793, 546.0], [137.018997, 24.0], [151.039398, 999.0], [179.019196, 12.0], [191.992096, 11.0], [204.998505, 17.0], [237.025406, 125.0], [249.996399, 12.0], [264.889801, 15.0], [265.020599, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384571-01!(E)-3-(4-hydroxyphenyl)-N-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[4-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-[3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]propyl]amino]butyl]amino]propyl]prop-2-enamide (delta mass: 45.9984 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C12_GC12_01_3218:scan:312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346514", "EXTRACTSCAN": "24975", "SCANS": "24975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0702155900-7386f978b5c1128c509c"}, "peaks": [[145.0271, 768.0], [174.090698, 439.0], [399.22821, 453.0], [459.241791, 246.0], [545.247009, 904.0], [665.309326, 966.0], [785.364807, 999.0], [786.412598, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 260.1056 Da; putative annotation: N/A; putative formula: C8H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_5:scan:1937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346515", "EXTRACTSCAN": "24976", "SCANS": "24976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9841100000-73ac81823138a8b389a5"}, "peaks": [[57.033699, 362.0], [59.012798, 644.0], [71.012901, 333.0], [72.992104, 384.0], [73.028503, 999.0], [75.007797, 266.0], [78.958099, 307.0], [79.956398, 280.0], [80.964104, 643.0], [85.028297, 367.0], [87.007698, 537.0], [87.044296, 305.0], [95.049202, 353.0], [97.028503, 300.0], [99.007797, 321.0], [99.043999, 250.0], [101.023598, 269.0], [107.049202, 301.0], [109.028702, 328.0], [109.064903, 245.0], [111.007896, 270.0], [111.044197, 344.0], [113.023399, 411.0], [116.927498, 257.0], [121.065201, 277.0], [123.044502, 364.0], [125.0243, 420.0], [125.059799, 361.0], [137.060196, 459.0], [139.0392, 338.0], [151.039505, 261.0], [151.076004, 276.0], [161.060196, 300.0], [163.076004, 252.0], [189.092407, 295.0], [201.091797, 301.0], [215.106903, 352.0], [229.088303, 311.0], [229.123703, 263.0], [231.102707, 338.0], [245.1185, 244.0], [257.118713, 322.0], [259.098511, 297.0], [271.134094, 296.0], [289.145691, 248.0], [301.109009, 241.0], [315.123291, 338.0], [333.135986, 255.0], [453.134888, 313.0], [497.155701, 936.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 302.116 Da; putative annotation: N/A; putative formula: C10H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346516", "EXTRACTSCAN": "24977", "SCANS": "24977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7931000000-cb31cd7f872c917833f1"}, "peaks": [[57.0336, 214.0], [59.013, 524.0], [71.0131, 291.0], [72.992302, 662.0], [73.028603, 999.0], [75.008003, 331.0], [83.0131, 191.0], [85.028603, 403.0], [87.007797, 502.0], [97.028603, 362.0], [99.007797, 373.0], [99.044098, 345.0], [101.023598, 369.0], [109.028503, 225.0], [111.007797, 247.0], [111.044098, 309.0], [113.023201, 252.0], [113.059898, 213.0], [115.039299, 205.0], [115.919601, 210.0], [116.927803, 326.0], [121.065102, 188.0], [123.043999, 364.0], [125.023399, 326.0], [125.060402, 216.0], [127.038696, 198.0], [133.065002, 219.0], [137.059692, 312.0], [139.039505, 217.0], [149.059906, 325.0], [153.055099, 219.0], [163.076202, 249.0], [165.055206, 207.0], [177.091797, 192.0], [179.070602, 259.0], [189.092194, 263.0], [201.091202, 192.0], [205.086899, 200.0], [217.0867, 279.0], [220.8405, 465.0], [229.122894, 192.0], [257.118713, 341.0], [271.131195, 200.0], [287.128815, 243.0], [299.129303, 255.0], [301.108795, 316.0], [313.145599, 188.0], [315.124695, 253.0], [343.15741, 201.0], [495.157501, 673.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Pyrrolo[3,2-c]pyridin-4-one, 1,5,6,7-tetrahydro-2-[2-(3-quinolinyl)-4-pyridinyl]- (delta mass: 36.0149 Da; putative annotation: N/A; putative formula: C2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_25:scan:3464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346517", "EXTRACTSCAN": "24978", "SCANS": "24978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000000-4b572eedfc79a6940b6e"}, "peaks": [[238.908798, 13.0], [306.857391, 38.0], [337.3125, 42.0], [338.096893, 18.0], [339.117798, 999.0], [357.132385, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 872.477 Da; putative annotation: N/A; putative formula: C44H72O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1035.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346518", "EXTRACTSCAN": "24979", "SCANS": "24979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000000-97aa2a59e8af1a91f298"}, "peaks": [[53.966702, 23.0], [59.012199, 999.0], [71.012299, 270.0], [73.028, 226.0], [81.033096, 48.0], [85.028, 347.0], [85.812599, 27.0], [87.007202, 29.0], [87.044098, 29.0], [89.023201, 149.0], [91.865303, 90.0], [95.215302, 29.0], [97.028, 51.0], [98.274803, 29.0], [99.0438, 116.0], [101.022903, 318.0], [103.038498, 72.0], [108.020203, 50.0], [108.832603, 27.0], [109.028397, 63.0], [111.223, 29.0], [111.281998, 32.0], [112.984299, 52.0], [115.038696, 58.0], [126.031097, 143.0], [127.038902, 82.0], [129.3396, 30.0], [140.924301, 30.0], [143.033997, 38.0], [145.0495, 352.0], [162.951202, 30.0], [291.030396, 30.0], [339.737701, 31.0], [597.363281, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 358.1413 Da; putative annotation: N/A; putative formula: C20H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096849_n:scan:1016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346519", "EXTRACTSCAN": "24980", "SCANS": "24980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-5309030000-3d110d91f7b65676d2cd"}, "peaks": [[53.786598, 24.0], [56.0914, 25.0], [57.033001, 78.0], [59.009602, 44.0], [59.012402, 457.0], [71.012398, 314.0], [73.028099, 192.0], [85.028, 127.0], [86.972099, 28.0], [89.022903, 363.0], [91.955299, 29.0], [101.023003, 360.0], [102.319099, 26.0], [104.289703, 29.0], [113.023201, 184.0], [117.4123, 29.0], [119.033699, 74.0], [120.080803, 32.0], [123.0438, 29.0], [137.023605, 35.0], [142.144897, 30.0], [161.0439, 41.0], [167.070694, 35.0], [179.055603, 33.0], [181.050201, 65.0], [197.045197, 86.0], [199.133301, 70.0], [225.075104, 38.0], [237.218506, 31.0], [243.123795, 167.0], [286.221893, 33.0], [311.091797, 56.0], [326.116302, 66.0], [327.088409, 49.0], [330.112488, 113.0], [341.140503, 90.0], [344.127014, 137.0], [345.134613, 999.0], [357.136292, 215.0], [359.150513, 772.0], [389.161499, 117.0], [404.142212, 40.0], [521.203979, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 136.0524 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346520", "EXTRACTSCAN": "24981", "SCANS": "24981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9740000000-063b01b5cf89f3a67121"}, "peaks": [[57.033199, 133.0], [57.0639, 36.0], [59.012501, 613.0], [63.303299, 31.0], [71.012497, 549.0], [72.991699, 93.0], [73.028, 48.0], [75.007401, 189.0], [79.955704, 198.0], [85.028099, 849.0], [85.939301, 33.0], [87.0028, 46.0], [87.007301, 305.0], [89.023003, 130.0], [89.307999, 36.0], [91.806999, 49.0], [95.012299, 138.0], [97.506897, 39.0], [99.007401, 262.0], [106.598503, 42.0], [109.027802, 65.0], [111.043503, 86.0], [113.023102, 577.0], [115.002098, 48.0], [117.018097, 124.0], [121.027802, 50.0], [122.0355, 78.0], [129.017899, 75.0], [134.036102, 59.0], [135.044098, 200.0], [136.051697, 999.0], [151.075302, 515.0], [185.059296, 46.0], [188.048401, 51.0], [203.070694, 391.0], [203.107193, 56.0], [232.0737, 345.0], [245.081894, 101.0], [247.061295, 170.0], [247.097198, 760.0], [247.134094, 50.0], [302.56601, 41.0], [327.053589, 276.0], [327.108093, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdemethoxycurcumin (delta mass: 594.2413 Da; putative annotation: N/A; putative formula: C33H34N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8353:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346521", "EXTRACTSCAN": "24982", "SCANS": "24982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0907200000-3c06b9a04fc1c3fb5039"}, "peaks": [[97.029701, 14.0], [101.024902, 43.0], [119.050797, 626.0], [120.052498, 14.0], [125.0252, 125.0], [127.040604, 18.0], [143.035095, 26.0], [145.047394, 26.0], [163.061005, 307.0], [205.073303, 22.0], [247.082001, 35.0], [289.095703, 19.0], [307.104095, 999.0], [308.108002, 44.0], [427.161987, 115.0], [428.160706, 10.0], [473.167389, 194.0], [474.171814, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 226.1645 Da; putative annotation: N/A; putative formula: C8H18N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ159_neg_1:scan:4340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346522", "EXTRACTSCAN": "24983", "SCANS": "24983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h70-9220020000-027c3a4f9dc6349ce4bc"}, "peaks": [[50.573502, 245.0], [59.012901, 721.0], [59.485901, 273.0], [62.938599, 233.0], [71.012901, 627.0], [72.991997, 542.0], [75.007797, 950.0], [79.956703, 269.0], [85.028603, 684.0], [87.007896, 354.0], [88.408501, 265.0], [96.959503, 289.0], [104.172997, 259.0], [112.226898, 239.0], [113.023499, 999.0], [174.503494, 253.0], [225.1474, 689.0], [225.170502, 299.0], [287.976715, 274.0], [330.531006, 254.0], [367.546692, 307.0], [551.245117, 964.0], [595.242676, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 198.1049 Da; putative annotation: N/A; putative formula: C7H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ60_neg_1:scan:1796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346523", "EXTRACTSCAN": "24984", "SCANS": "24984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06g0-9600020000-d8e7f95466163ad4e13b"}, "peaks": [[57.033699, 461.0], [59.012901, 870.0], [61.855801, 201.0], [64.204903, 227.0], [71.012703, 267.0], [72.992302, 485.0], [73.028503, 392.0], [79.956001, 237.0], [80.964203, 370.0], [83.0494, 320.0], [85.028603, 655.0], [86.408997, 204.0], [87.007698, 505.0], [95.049301, 213.0], [96.959, 764.0], [97.028603, 360.0], [99.007896, 385.0], [99.043701, 306.0], [101.023598, 224.0], [109.028999, 341.0], [109.0644, 243.0], [111.044502, 285.0], [113.023697, 333.0], [115.038902, 336.0], [116.928101, 649.0], [121.065201, 297.0], [123.044403, 329.0], [123.0802, 234.0], [125.059998, 290.0], [126.904404, 999.0], [135.081802, 232.0], [151.111496, 233.0], [215.106705, 243.0], [225.204803, 511.0], [346.365112, 239.0], [523.186523, 629.0], [549.209106, 257.0], [567.171692, 918.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 61.0165 Da; putative annotation: N/A; putative formula: CH3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D120_NEG:scan:2655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346524", "EXTRACTSCAN": "24985", "SCANS": "24985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-7900000000-4bfde90b281f50c75437"}, "peaks": [[71.013298, 999.0], [73.028702, 309.0], [74.032204, 160.0], [74.514, 78.0], [77.825203, 93.0], [84.6903, 78.0], [85.028603, 238.0], [89.023697, 777.0], [95.0131, 165.0], [101.023804, 666.0], [109.367401, 76.0], [113.023903, 524.0], [119.034401, 391.0], [119.542702, 77.0], [122.120102, 79.0], [134.918106, 262.0], [139.372406, 89.0], [145.264099, 88.0], [148.756607, 92.0], [148.779297, 116.0], [148.803802, 123.0], [161.044403, 219.0], [162.047897, 478.0], [173.409897, 85.0], [173.471405, 166.0], [182.934692, 85.0], [201.560303, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asn-Ile (delta mass: 113.0842 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH1_3:scan:2753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346525", "EXTRACTSCAN": "24986", "SCANS": "24986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1690000000-3aa71c346f08558748c5"}, "peaks": [[72.926598, 11.0], [96.007401, 66.0], [98.023003, 111.0], [109.015701, 26.0], [129.102097, 92.0], [130.085693, 524.0], [131.089096, 23.0], [155.117905, 19.0], [165.102295, 35.0], [166.086502, 41.0], [183.112503, 90.0], [210.078094, 136.0], [226.118698, 999.0], [227.102097, 79.0], [314.026611, 13.0], [340.188507, 19.0], [357.043304, 18.0], [357.218506, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 739.6232 Da; putative annotation: N/A; putative formula: C46H81N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "890.684000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:384_SPC-WM_n:scan:7432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346526", "EXTRACTSCAN": "24987", "SCANS": "24987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-2923112000-59cf729fc31f398c669c"}, "peaks": [[89.023399, 844.0], [101.023697, 999.0], [113.023903, 399.0], [119.033897, 456.0], [151.060898, 407.0], [180.594406, 410.0], [185.263504, 469.0], [224.138702, 473.0], [244.216797, 403.0], [305.027496, 893.0], [341.369507, 381.0], [430.362396, 443.0], [581.037781, 433.0], [674.647217, 743.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10-Hydroxymorphine (delta mass: 157.3759 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S009:scan:26065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346527", "EXTRACTSCAN": "24988", "SCANS": "24988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090400000-01efa62bfefdc6a575c6"}, "peaks": [[199.041702, 19.0], [211.065399, 15.0], [215.094299, 23.0], [231.093903, 15.0], [237.046005, 26.0], [238.054306, 29.0], [238.087402, 26.0], [239.059006, 69.0], [239.088501, 29.0], [240.059402, 31.0], [252.068207, 19.0], [253.079193, 22.0], [253.1073, 101.0], [254.114899, 46.0], [266.084198, 16.0], [267.085907, 16.0], [281.097687, 34.0], [281.116608, 43.0], [281.241394, 18.0], [282.084015, 23.0], [282.113586, 999.0], [283.116486, 204.0], [284.128113, 29.0], [285.109497, 17.0], [298.105804, 34.0], [310.149994, 15.0], [369.170593, 19.0], [415.184814, 14.0], [415.239594, 17.0], [429.789612, 46.0], [431.151611, 428.0], [431.193512, 30.0], [432.153595, 112.0], [433.133911, 14.0], [433.156494, 35.0], [451.215912, 14.0], [452.300293, 18.0], [453.165009, 23.0], [454.229492, 18.0], [455.187103, 49.0], [457.230713, 22.0], [457.266602, 42.0], [457.735901, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 180.1155 Da; putative annotation: N/A; putative formula: C11H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S57_neg_1:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346528", "EXTRACTSCAN": "24989", "SCANS": "24989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8925000000-1b4c53472c3d23780a51"}, "peaks": [[57.033699, 248.0], [59.012901, 588.0], [71.0131, 181.0], [72.991997, 245.0], [73.028503, 285.0], [80.964401, 647.0], [81.033699, 191.0], [83.049301, 248.0], [85.028702, 431.0], [87.007698, 597.0], [87.044098, 198.0], [95.0494, 218.0], [97.028603, 189.0], [99.044098, 309.0], [111.044098, 264.0], [113.059898, 212.0], [121.065102, 152.0], [123.044296, 298.0], [125.060303, 356.0], [127.039703, 193.0], [137.059906, 395.0], [139.0392, 245.0], [139.075897, 240.0], [141.055801, 185.0], [149.060806, 179.0], [151.039993, 179.0], [151.0755, 229.0], [153.092194, 192.0], [161.095993, 195.0], [163.076401, 190.0], [165.055405, 152.0], [165.0914, 209.0], [169.0513, 140.0], [177.091705, 179.0], [179.106598, 208.0], [183.065994, 166.0], [189.092407, 163.0], [191.106003, 204.0], [205.123505, 179.0], [207.102493, 251.0], [210.663895, 156.0], [221.118607, 147.0], [223.7509, 176.0], [225.056702, 207.0], [267.125305, 145.0], [311.113892, 326.0], [311.151703, 307.0], [357.068298, 564.0], [357.114502, 999.0], [357.15799, 721.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Etilefrine (delta mass: 105.9895 Da; putative annotation: N/A; putative formula: C2H2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:6123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346529", "EXTRACTSCAN": "24990", "SCANS": "24990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-2900000000-fc88cef9e59c7e349374"}, "peaks": [[93.738098, 11.0], [94.031998, 409.0], [95.038002, 13.0], [95.740997, 14.0], [96.047798, 223.0], [97.031799, 35.0], [108.047798, 23.0], [109.018898, 164.0], [110.026001, 270.0], [111.010803, 26.0], [122.025497, 31.0], [123.033997, 999.0], [130.088898, 68.0], [136.040604, 128.0], [137.050003, 11.0], [137.097595, 55.0], [138.096603, 13.0], [150.098801, 22.0], [152.110504, 54.0], [162.092804, 166.0], [165.083099, 87.0], [178.088501, 89.0], [179.098206, 85.0], [179.533005, 15.0], [180.105606, 684.0], [224.094604, 236.0], [268.0784, 56.0], [268.093506, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 316.2406 Da; putative annotation: N/A; putative formula: C21H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346530", "EXTRACTSCAN": "24991", "SCANS": "24991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-8923100000-44d65618d56622cb4058"}, "peaks": [[57.033901, 223.0], [59.013199, 790.0], [68.997704, 400.0], [69.033997, 167.0], [71.013298, 589.0], [71.049698, 137.0], [72.992599, 187.0], [73.029099, 205.0], [81.034401, 102.0], [83.013603, 123.0], [85.029297, 405.0], [87.008499, 770.0], [92.039398, 130.0], [95.050102, 999.0], [97.029297, 285.0], [101.021698, 371.0], [107.0448, 272.0], [111.036697, 140.0], [121.0504, 331.0], [123.029297, 333.0], [125.045601, 180.0], [135.030304, 370.0], [137.046997, 238.0], [147.031601, 130.0], [148.039398, 218.0], [149.048004, 457.0], [151.0271, 104.0], [153.042999, 121.0], [161.048599, 278.0], [163.063797, 389.0], [173.050507, 161.0], [175.065903, 150.0], [179.133408, 960.0], [187.066406, 112.0], [191.061203, 495.0], [227.102005, 187.0], [231.170807, 110.0], [259.170197, 642.0], [283.206909, 624.0], [317.212585, 858.0], [325.218811, 284.0], [335.224792, 420.0], [343.227203, 104.0], [383.259003, 243.0], [385.2388, 148.0], [387.254211, 142.0], [401.269989, 308.0], [411.255005, 177.0], [429.264099, 614.0], [507.296997, 532.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 130.0526 Da; putative annotation: N/A; putative formula: C8H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:fumigatus+Cu_WT_pos:scan:1199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346531", "EXTRACTSCAN": "24992", "SCANS": "24992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005c-3941000000-6b311918dbead42d49b7"}, "peaks": [[54.898102, 59.0], [55.525101, 62.0], [55.794399, 54.0], [59.012501, 156.0], [61.986801, 127.0], [69.032898, 66.0], [71.012299, 220.0], [73.027901, 81.0], [75.007202, 322.0], [85.028, 194.0], [87.007599, 101.0], [87.043701, 86.0], [89.022903, 192.0], [92.023102, 96.0], [101.022903, 222.0], [113.023003, 204.0], [113.612801, 74.0], [115.038696, 83.0], [124.038902, 102.0], [125.022697, 130.0], [126.018303, 307.0], [127.0392, 70.0], [129.018494, 77.0], [129.054199, 464.0], [130.086105, 174.0], [131.033707, 670.0], [131.070206, 179.0], [146.960495, 197.0], [149.022293, 87.0], [151.038696, 78.0], [151.123596, 69.0], [153.277405, 89.0], [159.0448, 60.0], [163.039902, 72.0], [174.955307, 437.0], [195.027802, 70.0], [199.181198, 181.0], [206.205093, 79.0], [243.170807, 999.0], [249.0392, 105.0], [265.092804, 485.0], [281.113586, 190.0], [293.031403, 93.0], [311.040314, 219.0], [311.077301, 280.0], [311.123413, 246.0], [311.158508, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 254.1158 Da; putative annotation: N/A; putative formula: C6H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346532", "EXTRACTSCAN": "24993", "SCANS": "24993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9201000000-b6888c13f0e73a19105d"}, "peaks": [[57.033699, 275.0], [57.034199, 448.0], [57.034599, 523.0], [57.035, 375.0], [59.012798, 262.0], [59.013199, 500.0], [59.013699, 751.0], [59.014099, 733.0], [59.0145, 461.0], [61.9879, 252.0], [61.9883, 297.0], [71.013603, 240.0], [71.014198, 238.0], [73.0289, 335.0], [73.029503, 415.0], [73.030098, 306.0], [87.006897, 372.0], [87.007698, 692.0], [87.0084, 999.0], [87.009201, 896.0], [87.010002, 546.0], [87.010696, 221.0], [87.044403, 214.0], [87.045197, 231.0], [89.0233, 274.0], [89.024002, 391.0], [89.024803, 344.0], [97.064201, 260.0], [97.065201, 418.0], [97.066101, 462.0], [97.067001, 313.0], [99.044601, 216.0], [113.059998, 271.0], [113.061096, 297.0], [127.039299, 286.0], [127.040703, 302.0], [143.069199, 272.0], [143.070908, 387.0], [143.072495, 334.0], [145.050293, 300.0], [145.051895, 271.0], [159.065399, 263.0], [159.067307, 231.0], [371.160889, 264.0], [371.167694, 287.0], [371.19519, 234.0], [371.201996, 442.0], [371.208801, 645.0], [371.215607, 550.0], [371.222412, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_047:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346533", "EXTRACTSCAN": "24994", "SCANS": "24994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-36cd79a53c6c4354f558"}, "peaks": [[57.0336, 262.0], [59.0131, 468.0], [60.679501, 219.0], [66.717697, 225.0], [72.991997, 299.0], [85.027901, 283.0], [87.007401, 999.0], [88.310799, 235.0], [113.023003, 358.0], [116.003998, 235.0], [125.022003, 394.0], [178.288193, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 524.3722 Da; putative annotation: N/A; putative formula: C31H56O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346534", "EXTRACTSCAN": "24995", "SCANS": "24995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdi-9752000000-b50c551571df6e762262"}, "peaks": [[53.756302, 97.0], [55.311298, 90.0], [57.0336, 122.0], [59.012798, 659.0], [61.987598, 98.0], [65.0317, 103.0], [68.994202, 153.0], [71.012604, 240.0], [72.991997, 236.0], [73.028099, 252.0], [75.007797, 234.0], [85.028297, 240.0], [87.007599, 311.0], [87.044296, 139.0], [89.023102, 219.0], [93.418503, 124.0], [98.186699, 135.0], [99.007599, 193.0], [99.5588, 103.0], [101.0233, 259.0], [103.038803, 174.0], [109.597504, 110.0], [112.984802, 271.0], [115.038803, 309.0], [121.028397, 255.0], [127.039001, 190.0], [131.033798, 409.0], [134.046402, 136.0], [143.0345, 473.0], [155.499695, 128.0], [161.059799, 227.0], [163.059799, 248.0], [200.0923, 342.0], [205.050095, 202.0], [205.070694, 449.0], [223.9711, 107.0], [225.185898, 999.0], [226.188705, 187.0], [303.303894, 260.0], [317.173096, 129.0], [327.291199, 192.0], [332.873291, 135.0], [390.102997, 121.0], [430.223114, 128.0], [705.577087, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 124.0532 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S70_neg_1:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346535", "EXTRACTSCAN": "24996", "SCANS": "24996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9723000000-dc2801c1e01ec7daab89"}, "peaks": [[57.0336, 239.0], [59.012798, 428.0], [71.012901, 337.0], [72.992203, 305.0], [73.028397, 493.0], [75.007797, 243.0], [78.917702, 197.0], [78.985199, 173.0], [79.956596, 182.0], [80.964203, 373.0], [83.0495, 178.0], [85.028397, 604.0], [87.007797, 506.0], [87.043999, 238.0], [89.023499, 226.0], [89.891502, 160.0], [95.049103, 325.0], [97.0289, 411.0], [99.044197, 430.0], [111.043602, 319.0], [113.023499, 264.0], [113.0597, 163.0], [115.038902, 260.0], [123.044601, 297.0], [125.0597, 409.0], [127.039902, 257.0], [137.059799, 349.0], [139.075394, 306.0], [145.965607, 177.0], [151.075195, 297.0], [153.091705, 258.0], [163.076096, 259.0], [163.310196, 167.0], [167.070007, 269.0], [177.091599, 253.0], [179.071304, 194.0], [189.091003, 205.0], [191.107407, 160.0], [193.086594, 186.0], [218.921799, 627.0], [219.104202, 151.0], [233.080399, 174.0], [251.096298, 195.0], [251.127899, 185.0], [269.10321, 316.0], [303.152893, 162.0], [315.057312, 236.0], [315.105103, 898.0], [315.148712, 999.0], [315.186096, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346536", "EXTRACTSCAN": "24997", "SCANS": "24997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9614000000-bc2a793be0994e66b6ea"}, "peaks": [[52.016701, 114.0], [57.033501, 261.0], [59.012699, 338.0], [61.868599, 116.0], [63.3018, 135.0], [71.012703, 375.0], [72.992203, 790.0], [73.028603, 553.0], [75.007896, 612.0], [80.963799, 200.0], [83.049004, 212.0], [85.028503, 535.0], [87.007896, 563.0], [87.043999, 356.0], [88.339203, 122.0], [97.028297, 252.0], [99.0084, 168.0], [99.044098, 272.0], [101.023102, 258.0], [109.065399, 126.0], [110.023697, 161.0], [111.043404, 259.0], [113.023499, 301.0], [113.059898, 178.0], [115.038803, 207.0], [117.018303, 150.0], [121.064201, 135.0], [123.0802, 171.0], [125.059799, 256.0], [127.038597, 219.0], [131.034195, 161.0], [133.064606, 121.0], [137.060104, 198.0], [139.039001, 145.0], [139.075699, 243.0], [140.031799, 116.0], [141.054703, 158.0], [151.075394, 238.0], [153.054001, 159.0], [155.069504, 144.0], [157.049606, 157.0], [165.091095, 135.0], [220.098297, 803.0], [271.110107, 168.0], [303.138214, 347.0], [311.116211, 249.0], [315.098907, 196.0], [329.125488, 286.0], [347.08551, 703.0], [347.137512, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 107.0225 Da; putative annotation: N/A; putative formula: C2H5NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:53_b2t4_double_KO:scan:1335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346537", "EXTRACTSCAN": "24998", "SCANS": "24998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-3165f85a39080fa9d513"}, "peaks": [[50.138199, 19.0], [53.551498, 16.0], [63.339802, 16.0], [64.895203, 18.0], [74.023598, 31.0], [79.4636, 18.0], [93.925301, 16.0], [101.034897, 25.0], [104.034599, 24.0], [107.060898, 31.0], [121.076897, 22.0], [141.150696, 19.0], [151.086807, 45.0], [160.076004, 176.0], [163.123306, 19.0], [170.060394, 35.0], [170.663895, 22.0], [171.068298, 589.0], [172.072098, 999.0], [174.055603, 42.0], [186.056, 31.0], [192.065598, 27.0], [217.096603, 23.0], [231.305099, 29.0], [235.145401, 38.0], [249.088104, 89.0], [279.101288, 36.0], [279.132812, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 278.0789 Da; putative annotation: N/A; putative formula: C14H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346538", "EXTRACTSCAN": "24999", "SCANS": "24999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-2930000000-759a59f61ac5e50678be"}, "peaks": [[57.132801, 48.0], [59.012402, 143.0], [67.1968, 53.0], [68.625397, 59.0], [69.033203, 60.0], [71.012604, 158.0], [81.414299, 60.0], [85.028397, 539.0], [89.023201, 143.0], [101.0233, 131.0], [113.023201, 101.0], [126.813004, 69.0], [127.038902, 98.0], [134.036102, 291.0], [139.003204, 66.0], [145.028595, 70.0], [149.059998, 127.0], [160.0159, 246.0], [161.022797, 140.0], [175.039093, 999.0], [176.046295, 226.0], [177.0522, 65.0], [181.6035, 68.0], [186.069397, 72.0], [188.030701, 75.0], [191.070801, 446.0], [193.049896, 796.0], [194.052399, 100.0], [207.065598, 78.0], [227.925293, 63.0], [235.061096, 759.0], [259.372101, 67.0], [265.071503, 323.0], [295.081696, 287.0], [296.085114, 115.0], [309.117889, 132.0], [355.104187, 105.0], [398.191803, 84.0], [471.153595, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methyl-2-propyl-1H-benzimidazole-6-carboxylic acid (delta mass: 64.1502 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081892:OMICS_EHUH002_Mock_48hr_3_lipid_010__NEG_24Oct16_Lola-WCSH8005:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346539", "EXTRACTSCAN": "25000", "SCANS": "25000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0390000000-8b3ee3aaef1e9c4e678f"}, "peaks": [[87.120399, 31.0], [97.078102, 37.0], [125.103401, 23.0], [127.147598, 71.0], [135.157303, 29.0], [141.981903, 26.0], [165.205597, 34.0], [185.168793, 22.0], [199.095993, 300.0], [207.279602, 48.0], [209.210205, 82.0], [221.240204, 25.0], [223.2603, 24.0], [235.248001, 34.0], [237.278198, 999.0], [239.052704, 13.0], [245.201096, 18.0], [253.276199, 26.0], [263.320404, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 128.1716 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_03_serum_19_1797:scan:298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346540", "EXTRACTSCAN": "25001", "SCANS": "25001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-6930000000-4f4be48edbb492036696"}, "peaks": [[47.734299, 21.0], [56.252602, 20.0], [57.0345, 111.0], [59.013802, 282.0], [65.387001, 22.0], [69.034599, 54.0], [75.008698, 617.0], [81.0345, 26.0], [83.050003, 26.0], [85.029404, 153.0], [87.008698, 311.0], [97.029404, 48.0], [99.045097, 45.0], [100.933502, 49.0], [103.039803, 34.0], [103.905602, 19.0], [105.055801, 25.0], [106.563698, 22.0], [113.0243, 77.0], [115.040001, 31.0], [129.019501, 31.0], [129.092102, 41.0], [145.050507, 65.0], [146.417999, 27.0], [147.029907, 573.0], [155.071793, 39.0], [159.030197, 31.0], [160.197998, 20.0], [163.061203, 999.0], [164.367798, 20.0], [165.9104, 22.0], [169.104706, 21.0], [171.066193, 90.0], [173.045197, 45.0], [173.472397, 47.0], [176.075897, 23.0], [178.346497, 21.0], [183.485596, 18.0], [184.3452, 19.0], [187.097702, 93.0], [191.213196, 21.0], [202.078796, 161.0], [207.087402, 80.0], [217.071701, 37.0], [231.087494, 69.0], [275.077301, 565.0], [293.088013, 36.0], [293.211914, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol; LC-tDDA; CE10 (delta mass: 59.9102 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:1906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346541", "EXTRACTSCAN": "25002", "SCANS": "25002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9470000000-6f1a6cd72c51b29d7f01"}, "peaks": [[57.033001, 82.0], [59.008999, 50.0], [59.012402, 866.0], [61.986801, 66.0], [62.7048, 27.0], [71.012199, 39.0], [73.027901, 28.0], [75.007103, 37.0], [78.957497, 999.0], [83.012398, 27.0], [85.028, 67.0], [88.038803, 41.0], [89.022797, 883.0], [96.968002, 879.0], [99.007202, 79.0], [101.022797, 35.0], [111.007202, 72.0], [112.038498, 85.0], [124.006401, 28.0], [128.070297, 26.0], [129.017593, 338.0], [130.085693, 294.0], [133.051605, 73.0], [134.059402, 122.0], [146.026703, 29.0], [152.994202, 58.0], [156.960602, 130.0], [168.041199, 183.0], [173.007294, 29.0], [180.064896, 56.0], [180.9608, 240.0], [181.068893, 292.0], [196.991898, 78.0], [198.971405, 144.0], [205.033493, 168.0], [221.983704, 127.0], [222.908905, 43.0], [222.991898, 337.0], [223.132507, 36.0], [225.025696, 83.0], [240.869598, 429.0], [240.981003, 363.0], [241.003601, 344.0], [241.024902, 49.0], [241.057999, 199.0], [241.082306, 67.0], [241.116104, 116.0], [241.143906, 76.0], [241.179596, 367.0], [241.215897, 788.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 18.0104 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090005:Yeast_12C_10mM17min_ddMS_neg_1:scan:5383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346542", "EXTRACTSCAN": "25003", "SCANS": "25003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-4930000000-ff9f238ffadddd5929d5"}, "peaks": [[51.5909, 69.0], [53.700298, 63.0], [54.4953, 67.0], [59.013802, 194.0], [68.165298, 79.0], [68.996002, 83.0], [70.385597, 83.0], [71.0131, 328.0], [73.028099, 142.0], [75.134499, 76.0], [85.024597, 95.0], [89.018402, 339.0], [92.913696, 72.0], [101.017799, 565.0], [101.284897, 65.0], [112.985603, 537.0], [113.024498, 155.0], [115.040298, 86.0], [116.8974, 999.0], [119.035004, 123.0], [123.554001, 70.0], [131.034698, 87.0], [131.637604, 82.0], [166.893997, 100.0], [170.471405, 81.0], [183.637604, 84.0], [184.623199, 72.0], [193.072006, 290.0], [200.260193, 73.0], [203.045197, 78.0], [205.877304, 86.0], [210.883896, 208.0], [211.082306, 895.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 400.1219 Da; putative annotation: N/A; putative formula: C20H16N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:83", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346543", "EXTRACTSCAN": "25004", "SCANS": "25004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7942050000-1f1e5eb56356baf0505f"}, "peaks": [[55.459599, 44.0], [59.012501, 62.0], [68.057701, 210.0], [68.646202, 41.0], [68.806602, 43.0], [71.012497, 155.0], [75.007301, 57.0], [85.028297, 126.0], [87.007599, 44.0], [89.023201, 154.0], [96.9589, 280.0], [96.968399, 73.0], [101.023003, 86.0], [113.023399, 478.0], [127.742401, 40.0], [131.033997, 116.0], [136.194107, 44.0], [149.046494, 41.0], [151.060699, 60.0], [173.045197, 52.0], [175.024994, 49.0], [179.055496, 153.0], [191.055603, 471.0], [212.273407, 54.0], [236.291, 45.0], [237.434402, 43.0], [265.094208, 56.0], [267.071686, 220.0], [270.417999, 44.0], [281.09079, 43.0], [295.066986, 288.0], [323.099213, 266.0], [353.111206, 75.0], [373.273407, 47.0], [455.14151, 101.0], [591.179688, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 294.2301 Da; putative annotation: N/A; putative formula: C17H30N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-ACR24d:scan:6809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346544", "EXTRACTSCAN": "25005", "SCANS": "25005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6910400000-7ca5da611f3f03d7e08b"}, "peaks": [[50.809299, 22.0], [50.811501, 36.0], [58.004398, 12.0], [58.028099, 11.0], [59.012199, 630.0], [61.1479, 11.0], [71.012199, 266.0], [72.991402, 34.0], [73.027802, 100.0], [75.007202, 16.0], [82.028297, 15.0], [83.0121, 38.0], [83.0485, 14.0], [84.043701, 29.0], [85.027901, 46.0], [87.006897, 13.0], [89.022598, 83.0], [90.537903, 12.0], [92.188004, 21.0], [92.193001, 23.0], [96.9589, 26.0], [99.079903, 30.0], [101.022697, 161.0], [101.070297, 54.0], [107.023804, 12.0], [109.039101, 35.0], [113.023102, 88.0], [119.0336, 27.0], [127.049797, 820.0], [128.033905, 187.0], [131.033493, 24.0], [145.048706, 19.0], [145.060501, 652.0], [150.098999, 12.0], [161.181595, 12.0], [161.194702, 13.0], [170.117599, 17.0], [174.327805, 12.0], [182.1539, 35.0], [193.121902, 21.0], [210.149399, 27.0], [228.158997, 19.0], [237.160904, 15.0], [249.196396, 145.0], [259.181396, 15.0], [275.174286, 18.0], [277.191895, 37.0], [295.203094, 98.0], [439.28299, 106.0], [457.291992, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULOSE (delta mass: 131.0442 Da; putative annotation: N/A; putative formula: C2H5N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:4020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346545", "EXTRACTSCAN": "25006", "SCANS": "25006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0590000000-77238f5812ebf8d61ac6"}, "peaks": [[59.0126, 74.0], [73.030502, 41.0], [101.025597, 96.0], [110.024399, 201.0], [148.044296, 495.0], [220.061798, 142.0], [222.056595, 999.0], [266.054199, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coelonin (delta mass: 30.0123 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P74:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346546", "EXTRACTSCAN": "25007", "SCANS": "25007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0290000000-86a61a37204bba12b82a"}, "peaks": [[139.054199, 816.0], [153.043594, 276.0], [172.052505, 259.0], [173.054398, 390.0], [173.054398, 647.0], [173.841293, 267.0], [181.067505, 123.0], [187.069199, 237.0], [196.074799, 295.0], [207.058197, 202.0], [207.485992, 96.0], [208.946594, 221.0], [209.240707, 90.0], [213.071304, 409.0], [214.079102, 262.0], [214.079102, 434.0], [214.081497, 368.0], [223.0858, 202.0], [227.059692, 303.0], [227.062103, 442.0], [228.071304, 377.0], [228.095306, 46.0], [228.109695, 156.0], [235.051895, 554.0], [236.063995, 292.0], [236.068893, 360.0], [236.0737, 308.0], [242.088303, 237.0], [250.087097, 161.0], [251.085693, 497.0], [251.093307, 276.0], [256.072998, 611.0], [256.078094, 246.0], [271.080597, 500.0], [271.091003, 147.0], [271.091003, 311.0], [271.093689, 153.0], [271.096313, 508.0], [271.098907, 300.0], [271.098907, 401.0], [271.098907, 442.0], [271.098907, 516.0], [271.098907, 999.0], [271.101501, 292.0], [271.101501, 524.0], [271.101501, 671.0], [271.104095, 49.0], [271.104095, 333.0], [271.104095, 360.0], [271.104095, 521.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 74.0357 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_05:scan:4688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346547", "EXTRACTSCAN": "25008", "SCANS": "25008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9600000000-2c1b6690b2d43c20b75d"}, "peaks": [[55.4977, 92.0], [56.478298, 89.0], [59.012299, 876.0], [61.747101, 101.0], [71.012398, 859.0], [73.027702, 220.0], [85.028099, 143.0], [87.007004, 218.0], [89.022903, 863.0], [101.022903, 999.0], [105.393997, 109.0], [113.022797, 672.0], [118.372902, 105.0], [126.557198, 91.0], [131.033203, 128.0], [143.033798, 152.0], [147.945496, 104.0], [156.785599, 93.0], [161.044296, 134.0], [201.490204, 187.0], [296.752686, 101.0], [311.0979, 186.0], [311.167297, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 278.1522 Da; putative annotation: N/A; putative formula: C11H19N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_19:scan:3082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346548", "EXTRACTSCAN": "25009", "SCANS": "25009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9610100000-d2f45b43f46259046f3a"}, "peaks": [[55.017899, 161.0], [57.033699, 151.0], [59.013, 248.0], [71.012901, 204.0], [72.992104, 160.0], [73.028503, 999.0], [75.007599, 182.0], [78.958099, 158.0], [79.956398, 705.0], [80.964203, 850.0], [81.0336, 138.0], [85.028603, 143.0], [87.007698, 239.0], [87.044098, 229.0], [95.049103, 175.0], [97.028503, 219.0], [99.007797, 217.0], [99.044296, 144.0], [101.023399, 175.0], [107.049202, 184.0], [109.064796, 141.0], [111.007896, 210.0], [111.044098, 169.0], [113.023399, 172.0], [113.059998, 172.0], [121.064903, 169.0], [123.044701, 249.0], [125.0233, 250.0], [125.059799, 176.0], [127.039299, 179.0], [137.060104, 170.0], [139.0392, 193.0], [149.059906, 138.0], [151.075607, 157.0], [153.055099, 155.0], [165.054794, 155.0], [167.070297, 141.0], [179.070694, 144.0], [189.091797, 140.0], [193.086502, 151.0], [221.117203, 168.0], [231.103302, 167.0], [243.103195, 157.0], [259.132294, 141.0], [275.128113, 170.0], [277.144897, 237.0], [319.117188, 147.0], [319.157501, 198.0], [471.126404, 486.0], [471.179291, 603.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 85.068 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:8119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346549", "EXTRACTSCAN": "25010", "SCANS": "25010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3980000000-89e9f0b3ba7bd5c46209"}, "peaks": [[52.936401, 78.0], [59.012699, 260.0], [71.012703, 181.0], [85.028397, 300.0], [90.697899, 65.0], [100.039497, 102.0], [101.023598, 97.0], [128.070496, 254.0], [129.196198, 75.0], [132.556396, 64.0], [163.060394, 999.0], [165.0569, 84.0], [176.071899, 121.0], [176.106796, 195.0], [204.065903, 79.0], [204.102295, 477.0], [220.094299, 67.0], [221.335297, 124.0], [233.067505, 154.0], [248.057205, 194.0], [248.093506, 457.0], [248.126801, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 298.2875 Da; putative annotation: N/A; putative formula: C19H38O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_C:scan:2042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346550", "EXTRACTSCAN": "25011", "SCANS": "25011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-9882000000-b97cf16daf76ac45537f"}, "peaks": [[51.115799, 13.0], [56.362999, 14.0], [57.0336, 19.0], [58.005199, 14.0], [59.012901, 586.0], [59.899101, 13.0], [61.987499, 36.0], [67.415398, 13.0], [67.994003, 14.0], [71.0131, 407.0], [71.016701, 20.0], [74.597, 13.0], [75.008102, 27.0], [81.824402, 15.0], [83.013496, 16.0], [85.028999, 166.0], [89.024002, 264.0], [91.927902, 19.0], [92.927696, 38.0], [95.013603, 114.0], [101.024101, 311.0], [110.580002, 14.0], [112.985901, 22.0], [113.0243, 999.0], [113.031998, 34.0], [114.027702, 22.0], [119.034798, 127.0], [143.035202, 70.0], [150.492996, 16.0], [161.0457, 111.0], [192.992905, 16.0], [218.951096, 21.0], [283.264404, 998.0], [284.265594, 111.0], [287.886902, 16.0], [297.28009, 492.0], [298.285309, 39.0], [307.263885, 27.0], [323.551605, 16.0], [325.274109, 306.0], [326.27771, 32.0], [337.275909, 92.0], [337.747101, 17.0], [355.285614, 27.0], [396.3479, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 111.0318 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346551", "EXTRACTSCAN": "25012", "SCANS": "25012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v00-9640300000-aa723ac54eb1e314d1b1"}, "peaks": [[52.058102, 84.0], [53.453499, 85.0], [59.012501, 252.0], [59.1129, 102.0], [69.033203, 266.0], [69.182297, 474.0], [69.186302, 192.0], [70.028603, 117.0], [71.012398, 87.0], [84.044296, 162.0], [89.023102, 150.0], [96.775902, 141.0], [96.781403, 195.0], [97.028198, 124.0], [103.142403, 90.0], [125.022499, 118.0], [126.054802, 103.0], [128.033707, 644.0], [161.893204, 167.0], [168.065094, 284.0], [187.107697, 90.0], [192.065201, 139.0], [200.055099, 103.0], [212.055099, 270.0], [221.3909, 93.0], [254.066299, 251.0], [272.077911, 519.0], [452.141693, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 1584.7724 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1925.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_RA5_01_8467:scan:379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346552", "EXTRACTSCAN": "25013", "SCANS": "25013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hql-1921000000-ce1af1c4b86e480ac3bb"}, "peaks": [[72.996597, 115.0], [82.0299, 120.0], [85.026199, 131.0], [89.023598, 492.0], [90.025398, 91.0], [99.007202, 194.0], [100.037201, 124.0], [101.023499, 532.0], [108.040398, 118.0], [110.0215, 96.0], [113.024399, 200.0], [119.034599, 382.0], [124.021797, 94.0], [125.023804, 650.0], [129.018799, 108.0], [131.035095, 999.0], [140.031097, 154.0], [143.033401, 353.0], [145.0513, 219.0], [149.042007, 426.0], [161.046295, 262.0], [166.053696, 587.0], [169.078995, 100.0], [173.044693, 206.0], [179.057404, 145.0], [183.098297, 251.0], [184.061295, 206.0], [191.057404, 956.0], [202.069702, 187.0], [205.072601, 282.0], [233.066895, 141.0], [234.076401, 96.0], [235.083603, 434.0], [263.077911, 838.0], [264.078308, 203.0], [281.08609, 164.0], [323.105499, 625.0], [337.105896, 222.0], [337.147095, 96.0], [348.128906, 137.0], [383.128296, 89.0], [391.296509, 126.0], [580.368286, 93.0], [610.402527, 116.0], [628.409424, 227.0], [761.457214, 112.0], [906.52301, 112.0], [1087.570923, 119.0], [1088.579834, 94.0], [1116.550537, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 232.1064 Da; putative annotation: N/A; putative formula: C11H23O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:3843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346553", "EXTRACTSCAN": "25014", "SCANS": "25014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7910000000-76c9097034395aa0d638"}, "peaks": [[58.028999, 197.0], [58.0294, 228.0], [58.0298, 190.0], [59.0126, 219.0], [59.0131, 341.0], [59.0135, 384.0], [59.013901, 314.0], [59.0144, 181.0], [71.012802, 130.0], [71.013397, 195.0], [71.014, 201.0], [71.014503, 143.0], [72.991898, 274.0], [72.9925, 577.0], [72.993103, 665.0], [72.993698, 336.0], [72.994301, 175.0], [89.0233, 165.0], [89.024101, 221.0], [89.024902, 215.0], [89.025703, 149.0], [90.188797, 157.0], [90.189598, 138.0], [100.038101, 342.0], [100.039101, 669.0], [100.040001, 999.0], [100.041, 936.0], [100.041901, 565.0], [100.0429, 222.0], [101.022697, 214.0], [101.023598, 335.0], [101.024597, 371.0], [101.025497, 291.0], [101.026497, 154.0], [112.111801, 147.0], [112.112999, 129.0], [119.032799, 204.0], [119.033997, 342.0], [119.035202, 403.0], [119.036499, 339.0], [119.037697, 195.0], [155.519302, 167.0], [155.521194, 180.0], [155.522995, 137.0], [243.587402, 154.0], [243.591003, 173.0], [243.594604, 142.0], [252.081406, 153.0], [252.085205, 188.0], [252.089005, 153.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 186.1745 Da; putative annotation: N/A; putative formula: C10H22N2O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-4-Neg_01_5816:scan:5121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346554", "EXTRACTSCAN": "25015", "SCANS": "25015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0911000000-6039dcb150930c4f0e50"}, "peaks": [[99.008301, 274.0], [100.971497, 91.0], [101.005096, 96.0], [101.024696, 999.0], [101.121201, 71.0], [101.267899, 39.0], [101.463997, 46.0], [101.541496, 48.0], [102.029099, 154.0], [112.956001, 37.0], [113.024399, 390.0], [114.026703, 71.0], [118.604897, 50.0], [125.0242, 139.0], [128.518402, 54.0], [131.035507, 145.0], [141.126999, 96.0], [149.097397, 139.0], [151.266006, 50.0], [161.0448, 226.0], [161.257202, 62.0], [161.598099, 62.0], [240.415695, 50.0], [252.399094, 71.0], [257.177612, 123.0], [273.177185, 58.0], [278.280792, 50.0], [293.1185, 50.0], [299.208313, 39.0], [299.255188, 102.0], [305.196289, 177.0], [306.162811, 54.0], [306.191895, 112.0], [307.6716, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU067755 2,4,5-Trichlorophenol (delta mass: 61.9517 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.869000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A4_Hilic_neg:scan:6938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346555", "EXTRACTSCAN": "25016", "SCANS": "25016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-4920000000-6b3b85cde51f9fe86097"}, "peaks": [[61.988701, 137.0], [65.008499, 28.0], [66.005096, 34.0], [78.719398, 18.0], [78.958504, 999.0], [79.959396, 25.0], [80.012802, 19.0], [80.961899, 25.0], [81.035896, 19.0], [87.018402, 19.0], [95.001602, 27.0], [96.960098, 123.0], [97.007401, 14.0], [98.956596, 21.0], [116.930397, 38.0], [119.023499, 15.0], [134.033096, 24.0], [134.041397, 16.0], [138.931, 61.0], [142.9254, 25.0], [149.050095, 17.0], [151.004593, 43.0], [152.940598, 17.0], [154.957108, 69.0], [156.945404, 647.0], [158.925995, 945.0], [174.957306, 41.0], [175.071594, 37.0], [176.047394, 28.0], [176.934601, 175.0], [178.881104, 56.0], [178.916702, 28.0], [178.931503, 37.0], [185.033295, 38.0], [187.065308, 38.0], [194.941193, 87.0], [194.954803, 77.0], [196.932495, 195.0], [196.940598, 44.0], [218.900604, 67.0], [218.924393, 15.0], [220.904999, 46.0], [220.913895, 170.0], [226.857498, 52.0], [238.869202, 48.0], [238.8927, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 440.3505 Da; putative annotation: N/A; putative formula: C26H48O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346556", "EXTRACTSCAN": "25017", "SCANS": "25017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9701800000-d3ea96768b328d797193"}, "peaks": [[71.0121, 380.0], [72.991402, 22.0], [73.027603, 13.0], [75.670303, 12.0], [85.027702, 77.0], [86.180397, 14.0], [89.022697, 489.0], [91.943497, 22.0], [95.012199, 40.0], [96.507301, 15.0], [101.022797, 299.0], [112.408203, 12.0], [113.022797, 221.0], [113.030098, 22.0], [119.033401, 167.0], [125.095596, 17.0], [131.0336, 34.0], [140.160797, 12.0], [143.033401, 31.0], [143.107101, 22.0], [179.054703, 48.0], [211.132904, 19.0], [237.222397, 23.0], [275.561401, 14.0], [351.326202, 16.0], [379.322296, 123.0], [397.331909, 70.0], [439.34259, 999.0], [619.404602, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 622.3104 Da; putative annotation: N/A; putative formula: C31H46N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "949.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346557", "EXTRACTSCAN": "25018", "SCANS": "25018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0439010000-bee8c394f910d745b4c8"}, "peaks": [[101.248703, 30.0], [109.5401, 32.0], [111.080299, 130.0], [113.4506, 32.0], [133.064606, 59.0], [149.095795, 262.0], [175.111404, 61.0], [189.127808, 69.0], [210.126801, 77.0], [269.138885, 360.0], [283.157898, 43.0], [309.171112, 192.0], [322.202087, 73.0], [327.181091, 999.0], [327.220612, 50.0], [399.241608, 67.0], [439.271301, 135.0], [509.317291, 57.0], [527.324829, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 620.4294 Da; putative annotation: N/A; putative formula: C36H60O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_20:scan:2768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346558", "EXTRACTSCAN": "25019", "SCANS": "25019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m7a-9500000100-7a4ab2b868f731ffd748"}, "peaks": [[50.0308, 66.0], [59.012402, 961.0], [63.097401, 66.0], [71.012398, 830.0], [75.007401, 647.0], [85.028198, 571.0], [87.007301, 153.0], [89.023003, 696.0], [93.959198, 64.0], [95.012299, 168.0], [99.007103, 442.0], [101.023003, 999.0], [112.9842, 145.0], [113.0233, 733.0], [113.109596, 69.0], [119.033897, 259.0], [121.062698, 66.0], [139.002502, 134.0], [157.013107, 280.0], [187.465698, 78.0], [323.307312, 80.0], [377.1315, 84.0], [573.634888, 81.0], [714.203918, 92.0], [734.887024, 96.0], [795.455078, 783.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 418.3816 Da; putative annotation: N/A; putative formula: C28H50O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:2779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346559", "EXTRACTSCAN": "25020", "SCANS": "25020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-096r-6940220000-98f40745c647f497759e"}, "peaks": [[54.168301, 138.0], [57.032902, 156.0], [58.587601, 149.0], [58.721298, 136.0], [59.012299, 342.0], [63.668098, 128.0], [72.991501, 402.0], [74.357697, 140.0], [85.028297, 284.0], [104.314102, 149.0], [113.023102, 999.0], [121.0196, 155.0], [121.028099, 272.0], [143.6987, 166.0], [151.038696, 415.0], [159.492203, 164.0], [175.024094, 200.0], [200.360001, 163.0], [255.232498, 416.0], [281.249908, 202.0], [283.264709, 185.0], [297.243805, 195.0], [409.707489, 166.0], [417.338501, 574.0], [575.467529, 220.0], [593.366516, 191.0], [593.481995, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 182.1665 Da; putative annotation: N/A; putative formula: C12H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346560", "EXTRACTSCAN": "25021", "SCANS": "25021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9220000000-adc51de95ae49ae3cdb0"}, "peaks": [[59.013901, 570.0], [60.164101, 260.0], [65.705101, 217.0], [66.468903, 275.0], [75.008797, 844.0], [85.024696, 255.0], [91.458, 999.0], [92.055496, 290.0], [101.024002, 263.0], [103.055702, 279.0], [111.665398, 291.0], [147.812805, 313.0], [218.320404, 332.0], [228.751099, 321.0], [237.061707, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 54.9712 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1028:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346561", "EXTRACTSCAN": "25022", "SCANS": "25022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il0-0490000000-ce77ff6e375bf53c8b08"}, "peaks": [[55.119598, 16.0], [58.434799, 16.0], [65.335701, 19.0], [65.741501, 18.0], [75.809402, 19.0], [95.966797, 19.0], [100.836502, 23.0], [101.875702, 17.0], [108.536797, 20.0], [122.970001, 19.0], [138.965103, 65.0], [147.081604, 20.0], [153.326401, 18.0], [154.960007, 26.0], [162.685806, 18.0], [173.499496, 61.0], [182.955704, 21.0], [183.058197, 650.0], [185.037292, 32.0], [193.101501, 19.0], [196.252594, 19.0], [202.078796, 611.0], [202.089203, 10.0], [202.095901, 148.0], [202.100601, 90.0], [202.107407, 31.0], [210.9496, 31.0], [213.057602, 24.0], [213.068802, 999.0], [257.059204, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 1266.8137 Da; putative annotation: N/A; putative formula: C56H110N14O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1574.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:5934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346562", "EXTRACTSCAN": "25023", "SCANS": "25023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5690100000-9520b0e8a06453d992f3"}, "peaks": [[78.958199, 118.0], [83.0131, 59.0], [87.008003, 644.0], [89.023697, 96.0], [89.265099, 24.0], [96.0448, 34.0], [96.5951, 24.0], [96.968803, 33.0], [99.980202, 25.0], [100.039803, 37.0], [101.023399, 86.0], [112.039703, 40.0], [113.023697, 110.0], [117.106499, 26.0], [119.034401, 46.0], [126.055199, 70.0], [138.055496, 41.0], [142.050507, 142.0], [143.033997, 45.0], [152.995804, 199.0], [154.0504, 184.0], [161.044495, 39.0], [168.065903, 73.0], [170.045898, 48.0], [179.056503, 39.0], [202.071198, 39.0], [243.770706, 27.0], [267.232605, 34.0], [281.248505, 362.0], [282.252594, 96.0], [283.265015, 49.0], [290.088196, 999.0], [295.263, 133.0], [296.268402, 40.0], [305.028015, 51.0], [305.063507, 37.0], [417.239685, 87.0], [431.256012, 67.0], [435.245514, 36.0], [469.254791, 29.0], [594.579529, 42.0], [661.531372, 38.0], [765.615112, 33.0], [1163.125244, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 29.0053 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:6657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346563", "EXTRACTSCAN": "25024", "SCANS": "25024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5910000000-7b8cbca916c2aa90a780"}, "peaks": [[50.2178, 107.0], [53.280701, 156.0], [54.207901, 113.0], [55.786301, 120.0], [58.723202, 129.0], [59.0131, 430.0], [60.0173, 129.0], [62.567402, 112.0], [68.177498, 119.0], [69.5075, 139.0], [71.013397, 221.0], [73.0289, 134.0], [79.471298, 130.0], [85.029198, 301.0], [86.354401, 131.0], [89.024002, 343.0], [91.720703, 144.0], [101.0242, 355.0], [107.050102, 945.0], [119.050301, 183.0], [121.029404, 339.0], [122.202797, 139.0], [138.549194, 143.0], [139.039902, 179.0], [144.571701, 143.0], [161.045502, 273.0], [162.982895, 206.0], [163.039703, 234.0], [164.072006, 763.0], [165.018997, 256.0], [169.992905, 147.0], [188.6436, 144.0], [195.548004, 148.0], [208.0616, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citromycetin (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:5664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346564", "EXTRACTSCAN": "25025", "SCANS": "25025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-3491000000-ed7e981b926fcf4d89cb"}, "peaks": [[51.643902, 107.0], [52.949699, 123.0], [56.414398, 128.0], [65.875999, 131.0], [66.82, 130.0], [74.018501, 126.0], [76.581001, 124.0], [87.569702, 156.0], [94.019699, 176.0], [105.473, 136.0], [110.119797, 143.0], [110.741997, 153.0], [112.360802, 136.0], [125.0242, 162.0], [138.1465, 135.0], [140.434998, 149.0], [147.045105, 194.0], [175.389999, 159.0], [177.055695, 217.0], [201.055695, 999.0], [202.059006, 204.0], [214.925903, 186.0], [215.672607, 162.0], [219.065994, 183.0], [221.045593, 216.0], [245.045807, 527.0], [272.475189, 158.0], [281.680695, 162.0], [289.035492, 523.0], [307.045593, 573.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 1108.6955 Da; putative annotation: N/A; putative formula: C57H106O16P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1465.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:7474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346565", "EXTRACTSCAN": "25026", "SCANS": "25026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0039000000-7e06e6dfc566b231699b"}, "peaks": [[100.9338, 52.0], [142.993607, 16.0], [144.924103, 10.0], [171.082794, 11.0], [227.145706, 46.0], [239.145798, 42.0], [245.918793, 11.0], [271.135193, 182.0], [293.19339, 12.0], [295.207703, 101.0], [339.197815, 999.0], [357.208588, 16.0], [561.39563, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Pyrrole-3-propanoic acid, 5-[(1,2-dihydro-2-oxo-3H-indol-3-ylidene)methyl]-2,4-dimethyl- (delta mass: 470.3054 Da; putative annotation: N/A; putative formula: C22H44N6OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P6:scan:1856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346566", "EXTRACTSCAN": "25027", "SCANS": "25027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0029600100-497cca43c2abced4f539"}, "peaks": [[104.684799, 69.0], [265.148407, 999.0], [309.115387, 525.0], [309.12381, 474.0], [309.126587, 348.0], [309.126587, 445.0], [309.126587, 577.0], [309.132202, 371.0], [310.119202, 337.0], [310.133209, 354.0], [419.653107, 69.0], [423.280701, 74.0], [423.293793, 451.0], [423.293793, 617.0], [423.296997, 696.0], [423.300293, 400.0], [423.310089, 74.0], [615.670898, 69.0], [622.451294, 69.0], [709.435791, 69.0], [721.220703, 69.0], [735.440796, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 56.0421 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_111:scan:1607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346567", "EXTRACTSCAN": "25028", "SCANS": "25028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9400000000-8975ae7ef78901a747ef"}, "peaks": [[54.187801, 235.0], [57.033798, 477.0], [59.012699, 999.0], [64.658401, 274.0], [66.980904, 273.0], [71.012901, 276.0], [72.992104, 573.0], [85.028999, 324.0], [87.007401, 525.0], [97.027802, 254.0], [99.007896, 268.0], [115.003502, 235.0], [116.927299, 569.0], [135.080505, 272.0], [147.080399, 338.0], [161.098007, 247.0], [175.072006, 247.0], [187.111603, 414.0], [213.127396, 333.0], [351.049408, 252.0], [425.119385, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "131.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:3006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346568", "EXTRACTSCAN": "25029", "SCANS": "25029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-9200000000-6e421d4f99c8c340c566"}, "peaks": [[54.0951, 29.0], [55.018002, 40.0], [57.033901, 304.0], [57.423302, 34.0], [58.005199, 95.0], [59.013199, 999.0], [64.424202, 32.0], [69.033997, 583.0], [71.013298, 341.0], [72.992699, 187.0], [73.0289, 286.0], [75.008301, 90.0], [83.013603, 363.0], [85.029099, 902.0], [85.065498, 268.0], [85.418404, 35.0], [87.044899, 671.0], [87.049797, 69.0], [89.024002, 44.0], [95.013901, 70.0], [101.024101, 204.0], [108.7658, 39.0], [109.014099, 36.0], [113.024399, 305.0], [128.634003, 36.0], [131.035004, 619.0], [131.071106, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 98.073 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346569", "EXTRACTSCAN": "25030", "SCANS": "25030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-7930000000-858c3a67a3fda2c81ab4"}, "peaks": [[57.033501, 264.0], [59.012798, 470.0], [71.012802, 503.0], [72.992203, 68.0], [73.028503, 135.0], [74.661102, 26.0], [75.007797, 221.0], [80.542198, 30.0], [83.049103, 116.0], [85.028603, 48.0], [87.007698, 311.0], [87.044296, 34.0], [89.0233, 146.0], [95.621201, 27.0], [97.028397, 56.0], [97.064796, 229.0], [99.044502, 36.0], [101.023499, 114.0], [102.153198, 29.0], [104.3573, 30.0], [109.028297, 28.0], [109.064598, 35.0], [111.080399, 911.0], [113.059799, 80.0], [115.075302, 60.0], [123.080704, 58.0], [125.059998, 50.0], [131.070099, 38.0], [141.0923, 32.0], [143.070099, 39.0], [157.049606, 84.0], [159.079803, 47.0], [167.071198, 35.0], [169.085693, 40.0], [171.102097, 143.0], [173.064102, 54.0], [173.081207, 999.0], [185.117599, 44.0], [186.350601, 28.0], [187.097198, 94.0], [189.075607, 32.0], [197.283005, 31.0], [203.070206, 56.0], [203.107803, 40.0], [211.060196, 38.0], [219.066605, 182.0], [229.107697, 40.0], [247.036606, 46.0], [247.118607, 543.0], [247.154404, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 27.449 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S003:scan:23072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346570", "EXTRACTSCAN": "25031", "SCANS": "25031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0900000000-a8a3e28accb4c7a091e6"}, "peaks": [[118.030701, 233.0], [133.050598, 308.0], [134.059006, 461.0], [134.063904, 311.0], [135.032104, 187.0], [135.063599, 125.0], [164.066696, 409.0], [178.052597, 999.0], [191.056503, 222.0], [201.117996, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 436.3357 Da; putative annotation: N/A; putative formula: C16H36N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep2:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346571", "EXTRACTSCAN": "25032", "SCANS": "25032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9524200080-b1fb6ac91576306643b4"}, "peaks": [[59.013401, 109.0], [64.290497, 186.0], [71.013901, 180.0], [72.993202, 126.0], [80.641602, 78.0], [85.029404, 236.0], [99.0093, 86.0], [113.024399, 381.0], [150.900101, 71.0], [159.588394, 92.0], [193.034698, 112.0], [238.686096, 100.0], [278.308105, 82.0], [297.886108, 86.0], [337.234985, 81.0], [351.059204, 470.0], [406.044312, 90.0], [447.3414, 87.0], [488.279907, 86.0], [548.708618, 90.0], [805.403992, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 611.5061 Da; putative annotation: N/A; putative formula: C43H65NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "763.578000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC18:scan:18860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346572", "EXTRACTSCAN": "25033", "SCANS": "25033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0000005900-53fa598d72f1781f85cb"}, "peaks": [[132.957703, 92.0], [264.514801, 92.0], [314.838104, 92.0], [321.370514, 92.0], [344.828705, 92.0], [360.723389, 92.0], [387.151001, 92.0], [405.606201, 92.0], [413.429688, 92.0], [562.018127, 92.0], [588.546387, 92.0], [627.516113, 444.0], [628.515625, 944.0], [629.03363, 92.0], [645.523987, 703.0], [645.528015, 999.0], [717.551086, 416.0], [717.563904, 814.0], [717.585083, 379.0], [718.142883, 102.0], [718.538879, 472.0], [718.564514, 574.0], [718.568726, 814.0], [718.581482, 462.0], [720.25647, 92.0], [745.558899, 749.0], [756.68573, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 252.277 Da; putative annotation: N/A; putative formula: C18H36)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC06:scan:15089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346573", "EXTRACTSCAN": "25034", "SCANS": "25034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-0074900000-af6d6672dd457f85d5c9"}, "peaks": [[150.686707, 94.0], [221.071701, 999.0], [331.269287, 641.0], [445.356415, 518.0], [446.359589, 396.0], [447.370697, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 210.0603 Da; putative annotation: N/A; putative formula: C4H10N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346574", "EXTRACTSCAN": "25035", "SCANS": "25035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003u-0900000000-5901f6f34083a6574ec0"}, "peaks": [[134.038101, 999.0], [148.0569, 154.0], [149.062805, 258.0], [150.035904, 259.0], [178.024399, 733.0], [193.050705, 996.0], [267.084412, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 428.054 Da; putative annotation: N/A; putative formula: C25H16O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346575", "EXTRACTSCAN": "25036", "SCANS": "25036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2759000000-057d256595d3594a51e3"}, "peaks": [[59.015202, 164.0], [71.016602, 30.0], [75.008499, 31.0], [75.013702, 92.0], [101.022202, 54.0], [113.024002, 302.0], [175.035599, 94.0], [193.030304, 420.0], [269.044708, 437.0], [289.054413, 121.0], [351.054413, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 173.0479 Da; putative annotation: N/A; putative formula: C10H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346576", "EXTRACTSCAN": "25037", "SCANS": "25037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0900000000-f5e33b7e7b670fc69b44"}, "peaks": [[107.0457, 17.0], [117.0364, 12.0], [130.064804, 17.0], [131.034897, 12.0], [132.0215, 11.0], [132.0439, 12.0], [133.029205, 54.0], [134.036102, 171.0], [135.043793, 174.0], [136.0448, 37.0], [144.045807, 41.0], [145.028, 12.0], [145.052902, 15.0], [147.044907, 106.0], [147.066605, 21.0], [148.0522, 999.0], [148.163803, 13.0], [149.055893, 94.0], [157.051407, 121.0], [158.059097, 57.0], [160.0159, 47.0], [160.041504, 11.0], [161.024506, 49.0], [162.029205, 14.0], [162.054306, 39.0], [172.063202, 46.0], [174.080307, 29.0], [175.024094, 23.0], [175.038605, 12.0], [175.087006, 93.0], [176.036804, 49.0], [176.091705, 17.0], [177.039993, 18.0], [178.050201, 175.0], [179.116592, 13.0], [189.041306, 11.0], [189.450897, 12.0], [190.0495, 554.0], [190.109802, 11.0], [191.054001, 59.0], [278.084198, 11.0], [289.196106, 27.0], [292.1073, 11.0], [351.213409, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 96.0215 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_14:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346577", "EXTRACTSCAN": "25038", "SCANS": "25038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9870000000-6d7798681389d8d41706"}, "peaks": [[51.830898, 100.0], [59.012798, 459.0], [67.017899, 197.0], [71.012802, 286.0], [72.991997, 207.0], [73.028397, 165.0], [75.007698, 616.0], [78.958099, 150.0], [80.964401, 161.0], [83.012604, 150.0], [85.028503, 541.0], [87.008003, 253.0], [93.033203, 144.0], [95.013199, 215.0], [97.028702, 151.0], [101.023201, 233.0], [109.028297, 153.0], [111.007896, 503.0], [111.043503, 146.0], [113.023399, 199.0], [124.0392, 119.0], [125.023499, 123.0], [127.039001, 267.0], [128.010193, 283.0], [129.018097, 157.0], [137.023697, 203.0], [139.002502, 363.0], [141.019196, 122.0], [148.039398, 124.0], [149.059402, 235.0], [171.028702, 164.0], [203.083405, 144.0], [204.102402, 244.0], [220.003098, 672.0], [229.097794, 143.0], [247.108398, 427.0], [291.062408, 197.0], [291.099396, 999.0], [291.141388, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-chloro-1H-indole-2-carboxylate (delta mass: 132.0374 Da; putative annotation: N/A; putative formula: C4H10N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:3176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346578", "EXTRACTSCAN": "25039", "SCANS": "25039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0191000000-041753b30cb083301347"}, "peaks": [[113.005203, 54.0], [116.071404, 21.0], [131.071304, 31.0], [168.012604, 33.0], [196.018204, 35.0], [199.984604, 31.0], [208.0186, 364.0], [269.017212, 136.0], [281.017303, 999.0], [340.053986, 169.0], [340.1875, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 178.0628 Da; putative annotation: Methyl 2,4-dihydroxy-3,6-dimethylbenzoate; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91LM_GW-4579-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run144:scan:2319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346579", "EXTRACTSCAN": "25040", "SCANS": "25040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2921000000-86ad15f921f21caa5cc8"}, "peaks": [[50.267899, 10.0], [51.378101, 14.0], [57.033901, 16.0], [59.013199, 29.0], [65.460701, 12.0], [69.915199, 14.0], [71.013397, 43.0], [75.5933, 14.0], [82.9431, 13.0], [83.013496, 58.0], [85.029198, 262.0], [92.667801, 14.0], [111.008698, 87.0], [119.050102, 240.0], [122.0364, 14.0], [129.019394, 142.0], [133.014008, 16.0], [140.153198, 15.0], [143.035095, 76.0], [145.015503, 15.0], [145.029297, 42.0], [147.029602, 30.0], [163.039993, 999.0], [173.009293, 142.0], [191.019806, 258.0], [205.034607, 19.0], [223.046005, 430.0], [231.065903, 47.0], [273.659698, 16.0], [283.181793, 17.0], [293.06601, 20.0], [309.155487, 43.0], [337.055908, 118.0], [364.513, 17.0], [369.082611, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 204.0638 Da; putative annotation: Ethyl .beta.-D-Glucuronide; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346580", "EXTRACTSCAN": "25041", "SCANS": "25041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-9651000000-822596eda7fc2bdddd8b"}, "peaks": [[51.2318, 92.0], [53.139099, 89.0], [53.608501, 89.0], [59.0126, 270.0], [60.615002, 107.0], [61.8573, 106.0], [65.618698, 95.0], [67.285004, 97.0], [69.757797, 113.0], [71.012604, 356.0], [72.991997, 289.0], [73.028297, 170.0], [75.007599, 199.0], [85.028297, 901.0], [87.0075, 333.0], [89.023201, 137.0], [92.430298, 101.0], [94.235603, 99.0], [95.012703, 195.0], [99.007599, 148.0], [99.582703, 99.0], [101.0233, 238.0], [101.964104, 117.0], [102.947998, 108.0], [113.0233, 999.0], [117.018898, 111.0], [126.817802, 95.0], [127.038597, 188.0], [131.033798, 243.0], [139.818298, 101.0], [141.762299, 111.0], [142.171402, 111.0], [182.735794, 98.0], [189.039703, 210.0], [200.552505, 108.0], [207.050201, 254.0], [212.890106, 120.0], [217.443695, 856.0], [217.457199, 690.0], [257.234589, 115.0], [275.077606, 269.0], [327.245605, 120.0], [353.1091, 735.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ETHANOL (delta mass: 85.0374 Da; putative annotation: N/A; putative formula: CH3N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine61_Top10_NEG:scan:2935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346581", "EXTRACTSCAN": "25042", "SCANS": "25042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0920000000-b637eb71b958125e21d9"}, "peaks": [[99.007401, 163.0], [99.008301, 224.0], [99.0093, 220.0], [99.010201, 155.0], [113.034599, 247.0], [113.035698, 318.0], [113.036903, 291.0], [113.038002, 189.0], [116.069, 208.0], [116.070198, 475.0], [116.071404, 755.0], [116.072601, 769.0], [116.0737, 502.0], [116.074898, 246.0], [128.031799, 188.0], [128.033203, 452.0], [128.0345, 741.0], [128.035904, 805.0], [128.037292, 545.0], [128.038696, 282.0], [130.084198, 311.0], [130.085602, 643.0], [130.087006, 996.0], [130.088394, 999.0], [130.089798, 640.0], [130.091202, 303.0], [142.062698, 138.0], [142.064301, 219.0], [142.065903, 257.0], [142.067505, 224.0], [142.069107, 141.0], [183.110397, 155.0], [183.112701, 221.0], [183.115097, 220.0], [183.117401, 153.0], [210.0746, 156.0], [210.077499, 194.0], [210.080399, 174.0], [227.096298, 185.0], [227.099594, 409.0], [227.102798, 642.0], [227.106003, 626.0], [227.109299, 386.0], [227.112503, 158.0], [234.660706, 135.0], [234.664093, 149.0], [245.134094, 155.0], [245.137802, 224.0], [245.141403, 234.0], [245.145096, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Bromo-5-chloroquinolin-8-ol (delta mass: 359.5013 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_06:scan:11468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346582", "EXTRACTSCAN": "25043", "SCANS": "25043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090020000-36519a442cbad8633800"}, "peaks": [[255.228607, 588.0], [255.231094, 604.0], [255.233704, 940.0], [255.919495, 999.0], [256.214386, 227.0], [522.295288, 839.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 354.1459 Da; putative annotation: N/A; putative formula: C13H26N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:8095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346583", "EXTRACTSCAN": "25044", "SCANS": "25044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-4912010000-79bbff9cc6325a172152"}, "peaks": [[55.663601, 110.0], [59.0131, 281.0], [63.9814, 106.0], [67.859398, 113.0], [71.013298, 383.0], [71.240303, 103.0], [76.400497, 130.0], [83.050003, 149.0], [89.024101, 635.0], [90.699898, 112.0], [91.9142, 238.0], [96.4897, 111.0], [99.583099, 112.0], [101.014297, 134.0], [101.024498, 180.0], [105.010201, 154.0], [112.356003, 131.0], [113.0242, 184.0], [114.176598, 132.0], [115.0037, 391.0], [119.035004, 189.0], [123.536201, 143.0], [124.005096, 146.0], [125.0242, 322.0], [125.807701, 144.0], [131.035095, 181.0], [131.522705, 137.0], [149.045593, 402.0], [166.469406, 124.0], [169.014206, 634.0], [175.024597, 999.0], [180.413101, 124.0], [189.767807, 139.0], [191.056396, 341.0], [205.0867, 254.0], [223.098495, 146.0], [227.069107, 411.0], [228.072495, 255.0], [307.026794, 151.0], [349.106201, 197.0], [350.109985, 718.0], [351.111511, 215.0], [433.382812, 150.0], [479.192596, 199.0], [502.177307, 162.0], [517.654785, 143.0], [524.67218, 160.0], [534.327698, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 292.0218 Da; putative annotation: N/A; putative formula: C8H13N4O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:7277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346584", "EXTRACTSCAN": "25045", "SCANS": "25045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01xc-4944000000-e210bac262a9ec67e586"}, "peaks": [[59.012901, 441.0], [71.008598, 74.0], [71.0131, 415.0], [88.9338, 69.0], [89.023903, 971.0], [91.912697, 215.0], [91.915398, 84.0], [101.0242, 215.0], [101.060501, 393.0], [113.0243, 155.0], [123.423599, 66.0], [125.024101, 353.0], [131.034897, 124.0], [135.029099, 82.0], [135.045105, 156.0], [147.045395, 73.0], [149.039902, 78.0], [149.044998, 343.0], [163.039902, 621.0], [169.014297, 457.0], [177.019196, 154.0], [184.772507, 73.0], [190.027206, 120.0], [191.034607, 588.0], [191.056, 173.0], [195.066299, 288.0], [207.029907, 232.0], [221.008896, 123.0], [230.334, 66.0], [233.009293, 188.0], [233.021698, 95.0], [235.024597, 347.0], [245.009903, 117.0], [246.989105, 145.0], [269.189392, 70.0], [275.019714, 190.0], [276.242493, 68.0], [276.402588, 71.0], [279.015198, 230.0], [293.087799, 294.0], [300.998688, 162.0], [321.024994, 515.0], [322.029114, 115.0], [334.4664, 69.0], [337.055695, 101.0], [343.863495, 76.0], [373.122711, 92.0], [381.046387, 999.0], [382.049805, 217.0], [441.068909, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 154.0995 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H10:scan:839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346585", "EXTRACTSCAN": "25046", "SCANS": "25046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-8983000000-7bfce7ee9e63ba1821a8"}, "peaks": [[51.6595, 74.0], [57.476799, 79.0], [58.043598, 95.0], [58.0467, 103.0], [59.0131, 482.0], [59.3274, 85.0], [60.734299, 89.0], [75.008102, 386.0], [83.013298, 504.0], [83.049896, 115.0], [85.028603, 155.0], [87.044998, 179.0], [99.0084, 563.0], [101.024101, 493.0], [111.081398, 212.0], [115.0037, 153.0], [125.097099, 265.0], [150.333206, 103.0], [163.113907, 123.0], [164.639099, 104.0], [171.102493, 582.0], [171.908905, 110.0], [173.082001, 282.0], [174.805496, 112.0], [181.123199, 239.0], [187.098099, 242.0], [199.133301, 170.0], [207.102997, 231.0], [211.134796, 204.0], [211.153198, 235.0], [225.113693, 999.0], [225.511002, 114.0], [243.124207, 651.0], [255.144196, 231.0], [257.141907, 126.0], [273.208588, 304.0], [317.1604, 437.0], [317.197388, 649.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-Ritodrine (delta mass: 8.9373 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_G6:scan:860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346586", "EXTRACTSCAN": "25047", "SCANS": "25047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-1290000000-ed5d112d13395ab386a1"}, "peaks": [[70.435898, 190.0], [70.986198, 196.0], [76.572098, 195.0], [97.066101, 229.0], [135.081497, 204.0], [142.030701, 227.0], [143.821198, 230.0], [164.672394, 231.0], [172.022003, 229.0], [175.847, 225.0], [211.135605, 295.0], [262.048798, 729.0], [277.072113, 998.0], [280.058502, 412.0], [286.149902, 243.0], [295.051697, 240.0], [295.083313, 999.0], [295.156189, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 364.1528 Da; putative annotation: N/A; putative formula: C19H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346587", "EXTRACTSCAN": "25048", "SCANS": "25048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xs-8920000000-e409a4e9309f58fe6a64"}, "peaks": [[57.033699, 209.0], [59.012798, 558.0], [69.0336, 184.0], [71.012604, 270.0], [72.992104, 673.0], [73.028503, 950.0], [75.007698, 344.0], [81.0336, 176.0], [83.012802, 242.0], [85.028397, 427.0], [87.007599, 379.0], [87.0438, 199.0], [95.049301, 160.0], [97.028503, 476.0], [99.007599, 268.0], [99.044197, 351.0], [101.0233, 391.0], [109.028397, 248.0], [109.064697, 168.0], [111.007698, 237.0], [111.0439, 334.0], [113.023499, 254.0], [115.0392, 158.0], [116.926903, 189.0], [123.044403, 268.0], [125.023102, 207.0], [125.059998, 246.0], [127.038803, 223.0], [131.0345, 210.0], [135.043701, 182.0], [137.060104, 291.0], [149.059799, 209.0], [151.039001, 186.0], [151.075699, 183.0], [153.054794, 150.0], [155.0336, 152.0], [159.080505, 157.0], [160.841507, 194.0], [161.059998, 159.0], [163.0755, 191.0], [165.054794, 184.0], [167.070908, 199.0], [177.091293, 146.0], [191.071304, 156.0], [205.085007, 162.0], [218.741394, 999.0], [227.106705, 148.0], [243.101303, 206.0], [259.095795, 180.0], [513.188721, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 318.2559 Da; putative annotation: N/A; putative formula: C21H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_U:scan:1776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346588", "EXTRACTSCAN": "25049", "SCANS": "25049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5749000000-2a3f77582874723efebb"}, "peaks": [[58.665699, 14.0], [59.012901, 371.0], [61.987499, 17.0], [63.135899, 20.0], [68.994904, 15.0], [71.0131, 296.0], [73.028702, 88.0], [75.008102, 67.0], [80.2519, 15.0], [83.013397, 21.0], [85.0289, 28.0], [89.024002, 125.0], [95.013603, 36.0], [101.024101, 236.0], [102.956596, 320.0], [112.985703, 126.0], [113.024399, 437.0], [113.060898, 74.0], [119.034897, 65.0], [127.076103, 64.0], [140.125305, 20.0], [143.035095, 23.0], [161.045502, 28.0], [177.164795, 64.0], [191.180893, 35.0], [205.198395, 18.0], [233.194397, 16.0], [238.932098, 63.0], [255.233002, 21.0], [258.1745, 17.0], [259.243713, 67.0], [277.151093, 16.0], [280.515106, 18.0], [281.227112, 139.0], [285.220886, 184.0], [299.238007, 309.0], [303.233002, 999.0], [304.238495, 96.0], [306.999786, 19.0], [317.248413, 396.0], [327.233704, 80.0], [345.242706, 220.0], [346.248199, 33.0], [357.245087, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346589", "EXTRACTSCAN": "25050", "SCANS": "25050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9400000000-7c8e776eeea752c71bab"}, "peaks": [[56.223202, 49.0], [57.034599, 132.0], [58.7355, 58.0], [59.013699, 187.0], [59.234901, 50.0], [67.018898, 305.0], [69.0345, 129.0], [71.013802, 271.0], [73.0298, 80.0], [73.820503, 58.0], [78.959198, 176.0], [79.1632, 60.0], [80.963303, 86.0], [83.050301, 114.0], [85.029503, 283.0], [87.008904, 136.0], [88.986801, 62.0], [91.461899, 83.0], [93.034698, 999.0], [97.029503, 122.0], [98.1605, 60.0], [98.405296, 66.0], [98.955704, 129.0], [99.008904, 210.0], [100.7211, 72.0], [111.008598, 123.0], [111.045097, 112.0], [111.157303, 75.0], [128.678604, 72.0], [129.019806, 321.0], [164.502701, 79.0], [165.940796, 100.0], [173.045502, 647.0], [179.041504, 69.0], [191.056702, 135.0], [205.195999, 75.0], [219.051498, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 70.004 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:20_Lab_33_A5M_Neg_MS2_3_28_07_2021:scan:56", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346590", "EXTRACTSCAN": "25051", "SCANS": "25051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-7920000000-dc2bd989c8a77a1da714"}, "peaks": [[57.0331, 222.0], [57.034698, 222.0], [71.0131, 222.0], [71.015701, 222.0], [72.9925, 111.0], [73.003799, 111.0], [78.956703, 111.0], [79.026497, 111.0], [79.957199, 111.0], [85.0299, 333.0], [87.008797, 999.0], [89.022003, 111.0], [95.952904, 111.0], [96.958099, 222.0], [96.961098, 333.0], [97.028397, 111.0], [98.034203, 111.0], [101.025002, 111.0], [101.044502, 111.0], [101.0476, 111.0], [108.014603, 111.0], [108.018799, 111.0], [110.972198, 111.0], [110.976501, 111.0], [110.979698, 111.0], [110.983002, 111.0], [111.007698, 222.0], [111.009804, 333.0], [111.042099, 111.0], [113.064102, 111.0], [115.093498, 111.0], [116.069801, 111.0], [117.013901, 111.0], [118.940102, 111.0], [119.034798, 111.0], [120.962898, 111.0], [123.007301, 111.0], [123.045799, 111.0], [124.055298, 111.0], [127.106102, 111.0], [129.011398, 111.0], [129.017197, 222.0], [129.018295, 222.0], [129.021805, 444.0], [149.071701, 222.0], [153.016998, 222.0], [281.088104, 444.0], [281.091492, 333.0], [281.098389, 333.0], [281.115387, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 254.0286 Da; putative annotation: N/A; putative formula: C8H6N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:1311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346591", "EXTRACTSCAN": "25052", "SCANS": "25052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k97-2950300000-4a7c25f014dd14a37e5b"}, "peaks": [[57.034199, 99.0], [87.011299, 143.0], [99.009804, 218.0], [129.019104, 373.0], [147.031403, 478.0], [191.023895, 999.0], [209.034698, 792.0], [223.007294, 262.0], [320.985413, 78.0], [401.101288, 658.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 163.0049 Da; putative annotation: N/A; putative formula: C5H2N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346592", "EXTRACTSCAN": "25053", "SCANS": "25053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-348bd8ca7caf9de36911"}, "peaks": [[59.0131, 123.0], [68.997597, 25.0], [71.013199, 203.0], [72.9925, 89.0], [73.0289, 90.0], [74.024101, 44.0], [75.008301, 29.0], [80.964699, 76.0], [85.028999, 84.0], [87.008301, 42.0], [88.039902, 29.0], [89.023903, 142.0], [93.034203, 71.0], [99.0084, 662.0], [99.011597, 40.0], [100.011902, 70.0], [101.0242, 102.0], [105.019096, 38.0], [111.008598, 80.0], [111.044998, 49.0], [113.0243, 157.0], [117.019096, 58.0], [128.035294, 39.0], [129.019196, 33.0], [131.034897, 67.0], [135.029694, 290.0], [143.045807, 124.0], [151.781494, 28.0], [155.034698, 25.0], [157.014297, 40.0], [161.009003, 999.0], [161.015701, 45.0], [162.012405, 125.0], [162.041107, 37.0], [163.013397, 40.0], [163.024307, 142.0], [173.045303, 205.0], [174.048904, 36.0], [175.024902, 89.0], [176.331802, 27.0], [179.046295, 70.0], [179.056198, 24.0], [182.354095, 26.0], [191.055893, 234.0], [193.035202, 37.0], [210.089005, 28.0], [225.018997, 73.0], [235.046097, 25.0], [272.0896, 33.0], [354.061493, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 278.1012 Da; putative annotation: N/A; putative formula: C12H22O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346593", "EXTRACTSCAN": "25054", "SCANS": "25054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9615000000-e9ee35260133ca9854fa"}, "peaks": [[57.033501, 200.0], [58.028801, 148.0], [59.012699, 406.0], [71.012802, 326.0], [72.991997, 317.0], [73.028397, 208.0], [75.007698, 666.0], [79.956398, 146.0], [80.964203, 212.0], [85.028503, 999.0], [86.024002, 143.0], [87.007698, 403.0], [97.028603, 136.0], [97.064903, 133.0], [99.007698, 300.0], [99.044098, 125.0], [101.023499, 199.0], [109.028603, 137.0], [110.023697, 125.0], [111.043999, 209.0], [112.039398, 133.0], [113.023399, 597.0], [121.064796, 116.0], [124.039497, 182.0], [125.023598, 125.0], [137.059998, 163.0], [138.055206, 116.0], [139.039307, 117.0], [147.080704, 134.0], [154.0504, 131.0], [175.076004, 134.0], [175.112503, 201.0], [177.076004, 124.0], [177.091599, 176.0], [190.123596, 137.0], [191.106796, 142.0], [214.251205, 123.0], [217.087006, 169.0], [217.123093, 170.0], [218.118103, 142.0], [235.097305, 151.0], [279.122711, 163.0], [323.077789, 121.0], [323.112488, 139.0], [324.109589, 144.0], [366.084503, 319.0], [366.122711, 348.0], [367.0672, 338.0], [367.099792, 834.0], [367.126404, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole (delta mass: 73.02 Da; putative annotation: N/A; putative formula: CH4N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC06:scan:31777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346594", "EXTRACTSCAN": "25055", "SCANS": "25055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-0940000000-084e422e63a24551ee68"}, "peaks": [[129.060196, 999.0], [129.103607, 225.0], [171.076294, 578.0], [187.073502, 979.0], [188.063705, 695.0], [215.068298, 813.0], [215.068298, 911.0], [231.670502, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 76.0162 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:5227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346595", "EXTRACTSCAN": "25056", "SCANS": "25056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0800900000-786f2ba4f9ddf5d09eb8"}, "peaks": [[143.033707, 44.0], [148.749603, 56.0], [152.325394, 17.0], [155.991898, 20.0], [161.044403, 120.0], [165.054901, 27.0], [169.013, 33.0], [173.541199, 253.0], [179.054993, 999.0], [196.110199, 20.0], [271.097504, 83.0], [285.061707, 36.0], [301.108185, 23.0], [313.054993, 42.0], [327.1073, 47.0], [385.076385, 42.0], [389.922791, 23.0], [442.524506, 26.0], [443.0224, 48.0], [451.159393, 907.0], [452.165497, 61.0], [466.033386, 30.0], [479.118011, 437.0], [480.12439, 47.0], [481.168915, 84.0], [481.229095, 71.0], [505.534393, 32.0], [509.128601, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 70.0483 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:1681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346596", "EXTRACTSCAN": "25057", "SCANS": "25057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-7920000000-95dc44b8ec50dbd3c9a5"}, "peaks": [[71.012802, 130.0], [71.013397, 206.0], [71.013901, 200.0], [71.014503, 127.0], [72.993103, 91.0], [74.024101, 91.0], [74.024696, 92.0], [75.0075, 94.0], [75.008102, 163.0], [75.008698, 189.0], [75.0093, 128.0], [79.955002, 99.0], [79.955597, 376.0], [79.956299, 704.0], [79.957001, 999.0], [79.957703, 862.0], [79.958397, 525.0], [79.959, 216.0], [80.9646, 91.0], [80.965302, 94.0], [118.073402, 118.0], [118.0746, 152.0], [123.899498, 103.0], [123.900803, 191.0], [123.9021, 258.0], [123.903397, 202.0], [123.904701, 116.0], [133.062698, 178.0], [133.064194, 319.0], [133.065598, 430.0], [133.067093, 347.0], [133.068497, 206.0], [134.065704, 256.0], [134.067093, 529.0], [134.068604, 809.0], [134.070099, 772.0], [134.071503, 490.0], [134.072998, 230.0], [158.1035, 161.0], [158.105392, 226.0], [158.1073, 182.0], [158.109207, 104.0], [160.121094, 144.0], [160.123001, 133.0], [222.0737, 201.0], [222.076797, 376.0], [222.079895, 534.0], [222.083099, 448.0], [222.086197, 264.0], [222.089401, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 67.0163 Da; putative annotation: N/A; putative formula: C2HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D002d0:scan:3224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346597", "EXTRACTSCAN": "25058", "SCANS": "25058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-be1cab372084ed9e422b"}, "peaks": [[65.013199, 640.0], [65.997101, 121.0], [66.0084, 303.0], [67.028801, 81.0], [68.012802, 103.0], [69.008102, 73.0], [79.028999, 70.0], [80.049202, 99.0], [81.044403, 158.0], [82.039703, 234.0], [83.023598, 96.0], [91.0289, 139.0], [92.0243, 145.0], [93.008202, 842.0], [95.023903, 84.0], [105.044601, 134.0], [106.028603, 66.0], [106.039902, 484.0], [107.0243, 203.0], [107.035202, 122.0], [107.0429, 69.0], [108.055397, 81.0], [109.039597, 71.0], [109.050598, 76.0], [116.0243, 64.0], [119.0476, 134.0], [120.019096, 204.0], [120.055496, 127.0], [121.039703, 84.0], [121.050797, 220.0], [122.034798, 63.0], [129.019501, 208.0], [131.035599, 101.0], [132.055405, 119.0], [133.015106, 61.0], [133.039902, 385.0], [133.050995, 999.0], [133.059204, 59.0], [133.076096, 67.0], [134.035095, 433.0], [134.044907, 69.0], [134.071304, 342.0], [147.030396, 120.0], [147.066498, 277.0], [148.050797, 407.0], [148.061401, 126.0], [154.991806, 87.0], [175.025696, 85.0], [175.0616, 651.0], [175.098099, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 226.1202 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346598", "EXTRACTSCAN": "25059", "SCANS": "25059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02g2-9613200000-2756f94309f3911d6615"}, "peaks": [[54.843498, 120.0], [57.587898, 126.0], [59.012699, 173.0], [59.7477, 137.0], [62.418598, 130.0], [63.287998, 144.0], [71.012901, 354.0], [73.028503, 152.0], [77.133102, 136.0], [89.023399, 204.0], [99.044098, 999.0], [101.023399, 180.0], [113.0233, 208.0], [115.075401, 611.0], [129.090805, 305.0], [143.033905, 160.0], [149.901993, 186.0], [161.044601, 383.0], [211.112595, 150.0], [219.303696, 220.0], [323.097198, 374.0], [341.1073, 388.0], [357.193512, 152.0], [422.635712, 141.0], [439.181305, 640.0], [503.249512, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3-Chloro-4-fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 85.9831 Da; putative annotation: N/A; putative formula: C3H2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P74:scan:29094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346599", "EXTRACTSCAN": "25060", "SCANS": "25060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0390000000-d51a659e486a3f673ee1"}, "peaks": [[147.120193, 101.0], [168.965103, 979.0], [224.233597, 101.0], [225.985901, 575.0], [256.009491, 727.0], [298.008514, 484.0], [298.008514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 19.0138 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "129.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF55_NEG:scan:706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346600", "EXTRACTSCAN": "25061", "SCANS": "25061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9800000000-2b74ca52e48c95a3ec81"}, "peaks": [[54.473499, 301.0], [55.546398, 333.0], [59.678001, 353.0], [62.886902, 292.0], [78.737396, 321.0], [83.032204, 539.0], [85.028702, 730.0], [87.306297, 330.0], [107.9496, 301.0], [110.015099, 310.0], [124.646599, 334.0], [129.018097, 482.0], [129.037598, 999.0], [129.054794, 588.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 314.0632 Da; putative annotation: N/A; putative formula: C13H14O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:9199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346601", "EXTRACTSCAN": "25062", "SCANS": "25062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3924000000-89e462057e47cbcc789b"}, "peaks": [[53.084999, 163.0], [53.8494, 150.0], [56.7645, 147.0], [57.033798, 173.0], [60.294201, 181.0], [61.962898, 188.0], [61.978199, 147.0], [69.483002, 173.0], [89.024101, 263.0], [89.793404, 163.0], [105.443901, 185.0], [109.0298, 177.0], [112.985603, 450.0], [119.826599, 192.0], [121.029602, 526.0], [125.950996, 175.0], [127.4646, 178.0], [137.263702, 189.0], [149.061005, 202.0], [151.003799, 201.0], [165.055893, 302.0], [169.014496, 508.0], [178.143097, 198.0], [179.070801, 999.0], [186.517197, 232.0], [198.468704, 175.0], [199.598602, 200.0], [203.071594, 445.0], [205.087402, 551.0], [234.363495, 190.0], [300.99939, 321.0], [325.107086, 872.0], [326.111908, 246.0], [327.125092, 373.0], [329.140686, 302.0], [384.916412, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 329.1839 Da; putative annotation: N/A; putative formula: C16H27NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_H4:scan:1087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346602", "EXTRACTSCAN": "25063", "SCANS": "25063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-8911100000-254b31dcfd7b7124e3da"}, "peaks": [[50.306099, 283.0], [55.1115, 284.0], [59.013401, 354.0], [60.0326, 305.0], [61.987701, 487.0], [69.621002, 311.0], [70.841797, 321.0], [71.013298, 314.0], [84.630402, 365.0], [101.024498, 999.0], [113.0242, 434.0], [125.097198, 536.0], [159.868301, 396.0], [161.045898, 496.0], [187.098404, 500.0], [286.133209, 538.0], [315.181, 492.0], [447.222107, 524.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 188.157 Da; putative annotation: N/A; putative formula: C14H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_026:scan:3673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346603", "EXTRACTSCAN": "25064", "SCANS": "25064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-9410000000-7c406dc0082e68d068fa"}, "peaks": [[50.9515, 127.0], [57.033401, 782.0], [59.0126, 999.0], [69.033501, 139.0], [71.049103, 258.0], [72.991699, 615.0], [73.028, 443.0], [80.915703, 183.0], [80.963997, 227.0], [83.0495, 324.0], [85.028297, 259.0], [85.064796, 253.0], [86.950798, 162.0], [87.007698, 455.0], [87.043701, 229.0], [95.0485, 201.0], [97.028099, 177.0], [97.065002, 231.0], [99.044296, 211.0], [101.022301, 187.0], [109.064697, 237.0], [109.212196, 133.0], [111.044296, 274.0], [111.080597, 202.0], [113.0224, 247.0], [121.064102, 182.0], [125.022797, 164.0], [125.058998, 280.0], [125.096298, 178.0], [137.060104, 150.0], [137.095093, 223.0], [139.073807, 164.0], [151.111496, 146.0], [163.106506, 136.0], [179.1082, 169.0], [191.105194, 178.0], [205.156693, 244.0], [207.135101, 195.0], [231.174103, 320.0], [275.202789, 218.0], [337.199188, 156.0], [381.183594, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 43.8245 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.933000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346604", "EXTRACTSCAN": "25065", "SCANS": "25065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01yc-8901000000-2b33caa8f620caf1283f"}, "peaks": [[69.304001, 106.0], [71.0131, 999.0], [71.045601, 48.0], [71.557198, 140.0], [72.030403, 112.0], [72.569504, 92.0], [85.028297, 154.0], [87.007004, 168.0], [89.024498, 694.0], [89.039001, 109.0], [89.285599, 101.0], [89.308998, 90.0], [89.575996, 90.0], [95.002998, 62.0], [107.0336, 160.0], [112.959297, 50.0], [112.985802, 655.0], [113.042, 53.0], [113.122299, 98.0], [113.191498, 76.0], [113.273804, 67.0], [113.414902, 56.0], [113.988503, 118.0], [114.704697, 112.0], [119.0354, 498.0], [119.288597, 53.0], [119.512299, 50.0], [120.0364, 143.0], [161.045303, 90.0], [178.950394, 90.0], [179.057098, 560.0], [179.100693, 73.0], [180.356598, 50.0], [180.973206, 118.0], [341.108795, 367.0], [342.111908, 243.0], [342.535004, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 14.014 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_186_EF26-RtExud-NH4NO3-Norig-w5-12h_1__528:scan:3068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346605", "EXTRACTSCAN": "25066", "SCANS": "25066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0900000000-37f372b025349b7477ed"}, "peaks": [[61.9869, 14.0], [123.0439, 772.0], [150.054398, 999.0], [167.056702, 16.0], [182.080505, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 204.1521 Da; putative annotation: N/A; putative formula: C7H20N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_034:scan:3661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346606", "EXTRACTSCAN": "25067", "SCANS": "25067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9100000000-289e4e44c892a9fb977a"}, "peaks": [[57.0336, 570.0], [59.012798, 999.0], [66.001602, 175.0], [71.0131, 229.0], [72.992302, 198.0], [73.028801, 537.0], [75.008202, 171.0], [76.6632, 186.0], [80.9646, 304.0], [83.049004, 197.0], [85.028297, 270.0], [87.007698, 448.0], [95.935097, 226.0], [96.958801, 413.0], [97.064697, 215.0], [99.044296, 306.0], [116.926804, 220.0], [126.902802, 433.0], [137.096802, 240.0], [193.124298, 218.0], [203.143204, 240.0], [209.305496, 183.0], [395.181091, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 123.0526 Da; putative annotation: N/A; putative formula: C7H9NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S3-0803-NEG:scan:3906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346607", "EXTRACTSCAN": "25068", "SCANS": "25068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0011090000-d40daceff0d095283cef"}, "peaks": [[272.964996, 195.0], [328.054596, 95.0], [328.068787, 71.0], [426.035614, 107.0], [540.0625, 999.0], [540.083618, 273.0], [663.1073, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 264.0275 Da; putative annotation: N/A; putative formula: C15H9N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_062:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346608", "EXTRACTSCAN": "25069", "SCANS": "25069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9810000000-63048ed66e0d75accb2d"}, "peaks": [[57.033501, 603.0], [59.012798, 999.0], [61.596001, 220.0], [69.033401, 290.0], [71.0131, 428.0], [72.991898, 949.0], [73.027901, 321.0], [75.007797, 292.0], [83.049202, 216.0], [85.028198, 328.0], [87.0075, 742.0], [96.9589, 273.0], [97.027901, 324.0], [99.007301, 291.0], [99.0439, 315.0], [101.0243, 300.0], [107.048203, 325.0], [109.0644, 273.0], [111.008202, 217.0], [111.043999, 229.0], [113.023102, 425.0], [121.063904, 410.0], [125.0214, 332.0], [125.058701, 270.0], [133.064697, 227.0], [137.059799, 387.0], [147.079407, 245.0], [161.094696, 236.0], [163.070908, 203.0], [171.117599, 236.0], [175.076508, 218.0], [177.088699, 335.0], [178.271393, 680.0], [189.090393, 369.0], [189.126495, 550.0], [215.105896, 466.0], [233.117599, 410.0], [247.0952, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 128.0919 Da; putative annotation: N/A; putative formula: C2H8N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:3584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346609", "EXTRACTSCAN": "25070", "SCANS": "25070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1791500000-ff2e6908130fbe022336"}, "peaks": [[71.014603, 83.0], [73.028603, 127.0], [76.019402, 58.0], [78.960602, 44.0], [96.968201, 130.0], [112.0448, 35.0], [116.071899, 71.0], [140.105499, 78.0], [143.0858, 276.0], [145.097595, 676.0], [167.118301, 256.0], [173.091995, 478.0], [179.119598, 66.0], [187.106293, 406.0], [217.117599, 146.0], [227.151794, 199.0], [229.1185, 999.0], [253.118698, 578.0], [271.128998, 435.0], [289.138611, 449.0], [318.869904, 412.0], [323.144806, 59.0], [469.202606, 643.0], [469.254303, 71.0], [469.288086, 894.0], [469.305511, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 168.0558 Da; putative annotation: N/A; putative formula: C6H9N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D61_NEG:scan:3952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346610", "EXTRACTSCAN": "25071", "SCANS": "25071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-5d635fb1fd124471b6fe"}, "peaks": [[50.125599, 93.0], [59.5009, 76.0], [59.7687, 76.0], [72.893204, 67.0], [72.963997, 82.0], [83.746201, 83.0], [87.806297, 73.0], [100.277298, 78.0], [118.057899, 86.0], [127.050499, 200.0], [128.0345, 90.0], [128.053696, 245.0], [130.304199, 68.0], [130.476898, 73.0], [131.215302, 70.0], [131.7005, 74.0], [139.058197, 93.0], [142.219406, 74.0], [145.061005, 999.0], [146.058304, 147.0], [146.064301, 811.0], [171.827805, 85.0], [182.965607, 78.0], [192.440903, 77.0], [196.822098, 77.0], [203.740402, 74.0], [204.482803, 74.0], [275.854614, 79.0], [305.628113, 77.0], [314.114288, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Chloro-2,3-dimethyl-1H-indole (delta mass: 162.0608 Da; putative annotation: N/A; putative formula: C9H10N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Arabidopsis-1-451-4-S_IR02__038:scan:4533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346611", "EXTRACTSCAN": "25072", "SCANS": "25072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2920000000-b184f8e7120d29e756ea"}, "peaks": [[57.352901, 100.0], [58.1749, 98.0], [97.7547, 131.0], [99.908302, 115.0], [100.974701, 120.0], [108.0327, 124.0], [123.689301, 119.0], [178.050095, 999.0], [220.060593, 316.0], [236.985992, 124.0], [335.556702, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 346.1648 Da; putative annotation: N/A; putative formula: C18H26N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346612", "EXTRACTSCAN": "25073", "SCANS": "25073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9104000000-519a117627530ba0836c"}, "peaks": [[55.0187, 44.0], [57.034302, 79.0], [57.517502, 36.0], [59.013599, 171.0], [71.013901, 463.0], [72.993103, 64.0], [73.525101, 39.0], [75.008904, 420.0], [75.972298, 34.0], [85.029999, 386.0], [87.0093, 83.0], [88.956299, 49.0], [90.594902, 40.0], [96.942299, 39.0], [109.927002, 45.0], [113.025597, 172.0], [153.596298, 47.0], [177.427002, 37.0], [345.155487, 999.0], [346.158997, 80.0], [444.26651, 47.0], [497.277313, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 220.0575 Da; putative annotation: N/A; putative formula: C12H14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:5536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346613", "EXTRACTSCAN": "25074", "SCANS": "25074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-2923010000-44217f4936c390c4013d"}, "peaks": [[59.0056, 134.0], [71.0121, 134.0], [73.030098, 115.0], [85.025398, 115.0], [85.985703, 115.0], [89.018501, 134.0], [89.455299, 115.0], [96.731598, 115.0], [97.023399, 134.0], [101.020203, 267.0], [113.020302, 134.0], [115.0448, 115.0], [118.914703, 115.0], [119.034302, 115.0], [131.035599, 115.0], [141.014496, 115.0], [142.012604, 115.0], [142.607803, 115.0], [143.042801, 134.0], [143.434692, 115.0], [161.041794, 999.0], [162.546997, 115.0], [162.867905, 115.0], [163.318405, 115.0], [163.924194, 115.0], [179.050598, 668.0], [179.694397, 115.0], [179.984604, 115.0], [189.036499, 115.0], [221.073105, 401.0], [263.0849, 134.0], [281.083405, 401.0], [337.8992, 134.0], [341.115387, 401.0], [342.037506, 115.0], [352.938202, 115.0], [365.131592, 115.0], [367.137695, 115.0], [387.114105, 115.0], [389.129791, 115.0], [392.92041, 134.0], [457.96579, 115.0], [471.932587, 115.0], [479.153107, 115.0], [501.345001, 115.0], [517.080872, 115.0], [529.994873, 115.0], [538.962402, 115.0], [545.244995, 115.0], [561.164185, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 964.5762 Da; putative annotation: N/A; putative formula: C58H76N8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1143.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:7990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346614", "EXTRACTSCAN": "25075", "SCANS": "25075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3952020000-a56a9be9088a5ea3c113"}, "peaks": [[87.008499, 233.0], [87.0093, 207.0], [89.022499, 189.0], [89.0233, 341.0], [89.024101, 480.0], [89.024902, 418.0], [89.025703, 251.0], [101.022202, 206.0], [101.023102, 362.0], [101.024101, 496.0], [101.025101, 414.0], [101.026001, 246.0], [113.022301, 229.0], [113.023499, 372.0], [113.024597, 423.0], [113.025803, 293.0], [125.022499, 219.0], [125.023804, 322.0], [125.0252, 297.0], [125.026497, 182.0], [143.033401, 182.0], [143.035095, 217.0], [161.043503, 228.0], [161.045502, 288.0], [161.047394, 218.0], [179.051697, 171.0], [179.054001, 287.0], [179.056305, 351.0], [179.058502, 257.0], [235.079498, 196.0], [235.082993, 226.0], [277.204193, 165.0], [277.208588, 463.0], [277.213013, 784.0], [277.217285, 999.0], [277.22171, 764.0], [277.226105, 442.0], [379.11731, 168.0], [379.124298, 219.0], [379.131287, 169.0], [397.124695, 228.0], [397.132202, 345.0], [397.139709, 330.0], [397.147186, 209.0], [559.170471, 291.0], [559.182983, 441.0], [559.195618, 424.0], [559.20813, 268.0], [577.18689, 167.0], [577.200012, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 336.1937 Da; putative annotation: N/A; putative formula: C19H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E9:scan:1115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346615", "EXTRACTSCAN": "25076", "SCANS": "25076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kij-9600010000-b7493b5f2c84ba9f6fc2"}, "peaks": [[50.103001, 141.0], [50.497299, 173.0], [54.005299, 183.0], [57.033901, 180.0], [59.013199, 852.0], [59.061001, 189.0], [65.573097, 194.0], [69.870697, 200.0], [70.274101, 206.0], [71.013397, 692.0], [73.028999, 396.0], [79.9478, 186.0], [83.049797, 274.0], [84.718903, 204.0], [85.029404, 238.0], [87.983299, 172.0], [89.0243, 786.0], [93.015602, 219.0], [101.0243, 823.0], [113.024696, 417.0], [118.924698, 264.0], [119.035202, 327.0], [125.097504, 720.0], [134.662094, 214.0], [146.083405, 205.0], [147.179306, 225.0], [173.081696, 229.0], [187.096802, 412.0], [191.057602, 299.0], [545.257019, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 372.1807 Da; putative annotation: N/A; putative formula: C20H28N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346616", "EXTRACTSCAN": "25077", "SCANS": "25077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0300090000-27749b09287e8b124a99"}, "peaks": [[59.0163, 85.0], [71.027496, 56.0], [101.0243, 45.0], [113.017303, 24.0], [117.022903, 48.0], [131.0354, 152.0], [173.047501, 73.0], [191.055801, 230.0], [223.060303, 66.0], [307.105011, 39.0], [563.232178, 999.0], [563.258789, 526.0], [563.286804, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 161.0788 Da; putative annotation: N/A; putative formula: C7H16NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346617", "EXTRACTSCAN": "25078", "SCANS": "25078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-b04d3da29b43f7257f96"}, "peaks": [[57.0411, 22.0], [59.017399, 999.0], [61.025799, 45.0], [71.016602, 377.0], [85.032204, 106.0], [89.022598, 231.0], [101.025101, 246.0], [113.024696, 92.0], [163.059296, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norisoboldine (delta mass: 319.1863 Da; putative annotation: N/A; putative formula: C13H29N5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_111:scan:4006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346618", "EXTRACTSCAN": "25079", "SCANS": "25079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0049000000-bcc8ad3820a953b49b2e"}, "peaks": [[183.114105, 26.0], [183.970993, 50.0], [197.033096, 14.0], [198.2742, 13.0], [267.199799, 11.0], [297.120789, 679.0], [298.190094, 253.0], [311.153412, 999.0], [312.133087, 764.0], [313.090607, 32.0], [614.335327, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 46.0997 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_129NEG:scan:5642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346619", "EXTRACTSCAN": "25080", "SCANS": "25080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1229000000-08791f549959807abb4c"}, "peaks": [[55.096298, 40.0], [60.668301, 41.0], [61.504299, 39.0], [62.842899, 32.0], [63.8452, 32.0], [68.338997, 31.0], [71.0728, 34.0], [74.630203, 32.0], [88.335197, 38.0], [93.759499, 37.0], [148.766907, 52.0], [148.775497, 62.0], [148.783493, 68.0], [148.800995, 77.0], [148.809494, 55.0], [151.077393, 50.0], [152.085693, 349.0], [157.313797, 40.0], [209.156906, 269.0], [221.157898, 39.0], [242.469498, 38.0], [247.413895, 33.0], [263.026093, 95.0], [263.168793, 72.0], [265.184601, 56.0], [285.150513, 88.0], [287.166199, 195.0], [309.174103, 206.0], [313.145294, 387.0], [331.156494, 999.0], [333.210785, 68.0], [338.150909, 37.0], [377.163086, 85.0], [377.200714, 116.0], [377.235809, 152.0], [377.258606, 709.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 42.0012 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_54:scan:1261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346620", "EXTRACTSCAN": "25081", "SCANS": "25081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-5900000000-4ab45cc1be2759c507e2"}, "peaks": [[57.034401, 459.0], [59.013599, 965.0], [60.743401, 293.0], [71.013702, 685.0], [72.992897, 999.0], [80.965103, 426.0], [85.029503, 482.0], [87.008797, 559.0], [95.0504, 490.0], [97.029404, 430.0], [109.065804, 522.0], [112.0401, 422.0], [112.985199, 438.0], [113.0242, 530.0], [121.0662, 538.0], [125.0243, 545.0], [138.093399, 373.0], [145.102798, 363.0], [147.081299, 595.0], [149.060806, 506.0], [151.076202, 568.0], [161.096802, 459.0], [163.113403, 644.0], [165.056305, 454.0], [165.091904, 423.0], [175.076508, 411.0], [177.054901, 386.0], [189.092102, 874.0], [189.128601, 557.0], [233.118393, 397.0], [346.660889, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 196.1222 Da; putative annotation: Val-Pro; putative formula: C10H16N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:6006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346621", "EXTRACTSCAN": "25082", "SCANS": "25082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6290000000-82ed3178398c560d9f1d"}, "peaks": [[52.884998, 28.0], [53.656502, 29.0], [59.012699, 123.0], [61.987301, 100.0], [71.012802, 81.0], [74.023499, 49.0], [85.028603, 34.0], [85.765999, 28.0], [87.007797, 28.0], [87.044502, 29.0], [88.038803, 32.0], [89.023399, 657.0], [100.7733, 29.0], [101.023102, 82.0], [110.023399, 57.0], [114.054901, 60.0], [116.070602, 62.0], [117.866501, 26.0], [128.033707, 49.0], [129.037094, 26.0], [177.039505, 36.0], [197.0448, 114.0], [213.123901, 999.0], [222.403793, 35.0], [223.821594, 29.0], [235.785797, 29.0], [243.098404, 111.0], [255.134705, 29.0], [277.156006, 76.0], [285.069794, 57.0], [285.146393, 283.0], [287.125397, 101.0], [293.940887, 33.0], [331.17041, 43.0], [339.15799, 41.0], [375.114807, 32.0], [375.202209, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 72.0213 Da; putative annotation: lactic acid CollisionEnergy:102040; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:3184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346622", "EXTRACTSCAN": "25083", "SCANS": "25083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9100000000-853d24610460c1346661"}, "peaks": [[57.034, 56.0], [57.034199, 65.0], [57.034401, 45.0], [59.013401, 57.0], [59.013599, 52.0], [61.9879, 55.0], [61.988098, 57.0], [71.012901, 75.0], [71.013199, 154.0], [71.013496, 238.0], [71.013802, 241.0], [71.014099, 156.0], [71.014397, 74.0], [79.956398, 44.0], [79.956703, 110.0], [79.9571, 181.0], [79.957397, 210.0], [79.957703, 148.0], [79.958099, 79.0], [80.964302, 65.0], [80.9646, 149.0], [80.964996, 240.0], [80.965302, 266.0], [80.965599, 182.0], [80.966003, 94.0], [85.028503, 56.0], [85.0289, 135.0], [85.029297, 221.0], [85.029602, 251.0], [85.029999, 175.0], [85.030403, 93.0], [87.008301, 54.0], [87.008698, 76.0], [87.009102, 64.0], [89.023102, 94.0], [89.023499, 316.0], [89.023903, 647.0], [89.0243, 999.0], [89.024696, 993.0], [89.025101, 638.0], [89.025497, 305.0], [89.025902, 83.0], [95.013603, 60.0], [95.014099, 61.0], [105.019302, 52.0], [113.0233, 121.0], [113.023903, 205.0], [113.024399, 262.0], [113.025002, 200.0], [113.025597, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid CollisionEnergy:205060 (delta mass: 32.0109 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A15M_Neg_MS2_rep2:scan:428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346623", "EXTRACTSCAN": "25084", "SCANS": "25084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-469b57f842dfd4a4fd05"}, "peaks": [[51.9426, 11.0], [69.904198, 10.0], [75.008698, 29.0], [84.662697, 12.0], [100.040802, 18.0], [101.202698, 11.0], [109.378601, 12.0], [112.040802, 14.0], [116.035301, 19.0], [142.050797, 26.0], [148.257706, 11.0], [148.856506, 11.0], [155.201401, 11.0], [176.092499, 18.0], [202.0616, 17.0], [202.078705, 999.0], [203.082306, 131.0], [208.480606, 10.0], [234.098099, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 270.2562 Da; putative annotation: N/A; putative formula: C17H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:13303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346624", "EXTRACTSCAN": "25085", "SCANS": "25085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6970000000-118e704c3e6741cb4c70"}, "peaks": [[55.349499, 68.0], [59.0131, 291.0], [61.6777, 70.0], [71.013298, 319.0], [72.6539, 89.0], [72.863899, 76.0], [78.073997, 73.0], [78.958702, 108.0], [83.235298, 79.0], [85.029099, 103.0], [89.0242, 221.0], [90.461197, 81.0], [101.024399, 199.0], [113.024498, 671.0], [115.198097, 69.0], [116.439003, 82.0], [118.230904, 68.0], [118.744499, 70.0], [118.864304, 71.0], [119.035004, 85.0], [119.064301, 77.0], [120.013603, 67.0], [120.309799, 71.0], [123.561302, 98.0], [143.035095, 81.0], [144.964294, 78.0], [146.923004, 92.0], [154.482498, 74.0], [161.045303, 104.0], [187.097397, 130.0], [197.445602, 85.0], [242.1091, 87.0], [255.233002, 999.0], [256.235901, 184.0], [269.248413, 254.0], [297.243713, 271.0], [359.193298, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 102.0294 Da; putative annotation: N/A; putative formula: H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:2311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346625", "EXTRACTSCAN": "25086", "SCANS": "25086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-6292000000-4ec8b78c044a868126d1"}, "peaks": [[78.960403, 112.0], [96.968201, 908.0], [96.982201, 50.0], [150.984497, 93.0], [199.003296, 302.0], [211.000702, 999.0], [229.013199, 456.0], [229.031097, 38.0], [313.042786, 134.0], [331.033112, 298.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 104.0259 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346626", "EXTRACTSCAN": "25087", "SCANS": "25087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-3920000000-1301f5e47bce6f12aaa9"}, "peaks": [[41.996498, 354.0], [59.011398, 708.0], [79.952599, 354.0], [84.002502, 177.0], [85.069901, 177.0], [87.042397, 354.0], [93.029198, 354.0], [95.043503, 177.0], [96.954697, 885.0], [99.040199, 177.0], [107.0522, 177.0], [108.009697, 177.0], [109.030098, 708.0], [111.041, 354.0], [113.095596, 177.0], [115.042397, 177.0], [119.053299, 177.0], [120.015198, 177.0], [121.027298, 531.0], [122.037498, 531.0], [123.039398, 999.0], [124.0187, 354.0], [125.056999, 354.0], [127.002403, 177.0], [133.095398, 354.0], [134.032593, 354.0], [136.997101, 177.0], [143.075394, 177.0], [146.029007, 177.0], [149.019608, 354.0], [150.052505, 177.0], [151.033707, 177.0], [154.972794, 177.0], [155.112793, 177.0], [156.061203, 177.0], [162.050095, 177.0], [171.067398, 177.0], [176.040298, 354.0], [177.091705, 354.0], [185.052994, 354.0], [187.077393, 354.0], [201.093903, 354.0], [207.052597, 354.0], [213.007904, 354.0], [229.094604, 354.0], [237.074005, 177.0], [243.064301, 531.0], [245.099701, 177.0], [255.073898, 177.0], [273.102692, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 154.0792 Da; putative annotation: N/A; putative formula: C12H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346627", "EXTRACTSCAN": "25088", "SCANS": "25088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8900010000-741d7549790c754e4f08"}, "peaks": [[57.0336, 299.0], [59.012901, 837.0], [69.0336, 213.0], [71.012802, 461.0], [72.992104, 999.0], [73.028503, 799.0], [75.007599, 590.0], [81.033401, 239.0], [83.013, 340.0], [85.028503, 359.0], [87.0075, 562.0], [87.044098, 241.0], [93.033401, 244.0], [95.049103, 251.0], [97.028297, 485.0], [99.007401, 398.0], [99.043701, 411.0], [101.023201, 500.0], [107.049004, 280.0], [109.028198, 272.0], [109.065002, 198.0], [111.007599, 197.0], [111.044197, 393.0], [113.023499, 399.0], [113.059601, 211.0], [115.038498, 290.0], [115.919403, 303.0], [116.927803, 408.0], [123.044098, 336.0], [125.023201, 360.0], [125.060204, 216.0], [127.038902, 196.0], [135.044098, 229.0], [137.024307, 250.0], [137.059906, 351.0], [139.039001, 359.0], [149.060501, 192.0], [149.097107, 190.0], [151.0392, 205.0], [153.054703, 245.0], [160.841003, 331.0], [171.080505, 208.0], [175.076401, 242.0], [177.054901, 201.0], [191.070999, 205.0], [205.0849, 206.0], [207.064301, 214.0], [225.765305, 332.0], [417.156891, 254.0], [511.180206, 938.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 282.1111 Da; putative annotation: N/A; putative formula: C14H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346628", "EXTRACTSCAN": "25089", "SCANS": "25089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bj-9820100000-c7428ef1aff66920b765"}, "peaks": [[57.0336, 335.0], [59.012901, 681.0], [67.775299, 188.0], [71.013, 436.0], [72.991997, 782.0], [73.028503, 769.0], [75.007698, 679.0], [78.354797, 189.0], [81.033699, 278.0], [83.012802, 277.0], [83.049202, 207.0], [85.028503, 412.0], [87.007797, 999.0], [87.044296, 402.0], [97.028801, 492.0], [99.044098, 281.0], [101.023598, 559.0], [109.028702, 229.0], [111.043999, 364.0], [113.023499, 398.0], [113.060402, 191.0], [121.064903, 230.0], [123.044502, 313.0], [125.023697, 413.0], [125.059799, 204.0], [127.0392, 365.0], [135.080597, 244.0], [137.060303, 253.0], [139.0392, 324.0], [141.054703, 228.0], [145.050598, 202.0], [153.054703, 319.0], [161.059204, 260.0], [165.054901, 363.0], [167.069305, 355.0], [181.048203, 224.0], [189.297104, 191.0], [191.701294, 230.0], [193.051193, 241.0], [194.432495, 196.0], [205.457306, 178.0], [219.103394, 235.0], [219.169205, 707.0], [219.196396, 877.0], [303.137787, 255.0], [365.160706, 213.0], [409.146698, 239.0], [445.1651, 961.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 234.0892 Da; putative annotation: N/A; putative formula: C13H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346629", "EXTRACTSCAN": "25090", "SCANS": "25090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8951100000-409adf19cb67048c9ba4"}, "peaks": [[55.027699, 213.0], [57.0336, 269.0], [59.012798, 830.0], [71.012901, 318.0], [72.992203, 639.0], [73.028397, 945.0], [75.007797, 288.0], [83.012703, 236.0], [85.028702, 598.0], [87.007698, 666.0], [87.044197, 378.0], [97.028603, 295.0], [107.049599, 211.0], [111.044403, 387.0], [113.023697, 222.0], [123.044197, 281.0], [125.023804, 326.0], [125.059898, 347.0], [127.0392, 341.0], [135.044998, 285.0], [137.060501, 218.0], [139.039307, 339.0], [139.076004, 347.0], [149.060303, 366.0], [149.095001, 209.0], [151.040405, 243.0], [151.076096, 302.0], [163.076202, 252.0], [165.055405, 348.0], [165.091705, 218.0], [177.055695, 243.0], [177.092102, 311.0], [179.071503, 309.0], [193.085495, 253.0], [203.107803, 284.0], [205.086197, 377.0], [209.082703, 235.0], [217.087799, 212.0], [219.102295, 245.0], [220.260803, 356.0], [220.287598, 708.0], [223.060806, 231.0], [233.081696, 235.0], [247.098801, 219.0], [275.127411, 227.0], [291.085297, 220.0], [381.153198, 519.0], [381.198914, 303.0], [427.156311, 999.0], [427.214386, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 69.0103 Da; putative annotation: N/A; putative formula: H-1N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_73:scan:1709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346630", "EXTRACTSCAN": "25091", "SCANS": "25091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0920000000-c2e56717e77db1aedb05"}, "peaks": [[153.833405, 707.0], [165.044098, 816.0], [165.044098, 999.0], [165.046097, 858.0], [168.066406, 932.0], [193.049103, 623.0], [193.049103, 858.0], [194.081406, 630.0], [207.066803, 647.0], [209.081207, 960.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 192.0419 Da; putative annotation: N/A; putative formula: C10H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:6792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346631", "EXTRACTSCAN": "25092", "SCANS": "25092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xv-2920000000-91d9eed9de268f61bd6a"}, "peaks": [[50.029202, 78.0], [52.342098, 67.0], [54.0075, 78.0], [56.2132, 87.0], [59.013, 256.0], [71.0131, 159.0], [74.603996, 80.0], [85.028999, 155.0], [87.0355, 93.0], [88.160698, 92.0], [95.581398, 79.0], [101.024101, 258.0], [119.034798, 180.0], [119.050003, 694.0], [119.962502, 82.0], [145.029205, 841.0], [149.060501, 96.0], [159.503006, 95.0], [161.060699, 255.0], [163.039902, 999.0], [164.043594, 114.0], [169.014206, 97.0], [173.045502, 184.0], [175.039795, 170.0], [176.011597, 101.0], [191.034805, 388.0], [191.071198, 304.0], [193.050705, 146.0], [200.224197, 88.0], [205.050705, 106.0], [217.0504, 519.0], [218.053802, 109.0], [235.024902, 341.0], [235.061493, 237.0], [265.071686, 155.0], [327.986115, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 175.0234 Da; putative annotation: N/A; putative formula: C6H12NO-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-9-Neg_01_5823:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346632", "EXTRACTSCAN": "25093", "SCANS": "25093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kg-0910000000-8ce45d3df481a1e5d03c"}, "peaks": [[115.006203, 343.0], [115.034798, 199.0], [144.046097, 999.0], [145.046799, 367.0], [146.066498, 229.0], [187.050095, 379.0], [208.931702, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 732.3277 Da; putative annotation: N/A; putative formula: C28H52N4O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.363000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346633", "EXTRACTSCAN": "25094", "SCANS": "25094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2590000000-8cacfa55960062ef9e8c"}, "peaks": [[71.012199, 78.0], [71.012802, 147.0], [71.013397, 212.0], [71.013901, 185.0], [71.014503, 113.0], [72.9925, 114.0], [72.993103, 113.0], [85.027603, 125.0], [85.028297, 254.0], [85.029099, 390.0], [85.0298, 380.0], [85.030602, 243.0], [85.031303, 115.0], [95.013802, 100.0], [95.014702, 84.0], [113.021599, 235.0], [113.022697, 501.0], [113.023804, 786.0], [113.025002, 803.0], [113.0261, 524.0], [113.027199, 258.0], [175.019501, 112.0], [175.021698, 229.0], [175.023895, 351.0], [175.026093, 346.0], [175.028305, 222.0], [175.030502, 107.0], [193.033295, 110.0], [193.035797, 131.0], [193.038406, 94.0], [212.1353, 106.0], [212.138306, 354.0], [212.141205, 644.0], [212.144104, 894.0], [212.147095, 754.0], [212.149994, 455.0], [212.152893, 180.0], [242.145905, 92.0], [242.149506, 206.0], [242.153107, 330.0], [242.156601, 355.0], [242.160202, 238.0], [242.163803, 123.0], [286.131897, 192.0], [286.136505, 503.0], [286.141113, 838.0], [286.145691, 999.0], [286.150299, 725.0], [286.154785, 405.0], [286.159485, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 340.1308 Da; putative annotation: N/A; putative formula: C20H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_RA10_01_3156:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346634", "EXTRACTSCAN": "25095", "SCANS": "25095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-2913000000-4948dbafd22b994c2389"}, "peaks": [[70.001801, 141.0], [70.042297, 424.0], [101.025497, 640.0], [136.017105, 436.0], [161.048706, 999.0], [179.057205, 369.0], [263.0737, 409.0], [323.097504, 678.0], [357.141815, 279.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sotalol (delta mass: 60.1522 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_VU-038605358_L_114_NEG_11Oct16_Lola-WCSH8005:scan:880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346635", "EXTRACTSCAN": "25096", "SCANS": "25096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-0294000000-5dcacd3642c44eeb1ea6"}, "peaks": [[97.197502, 48.0], [101.183098, 29.0], [103.413101, 36.0], [113.194199, 49.0], [115.226303, 21.0], [125.161697, 35.0], [127.1418, 67.0], [129.0858, 36.0], [137.231903, 27.0], [143.127701, 46.0], [145.225906, 51.0], [155.110199, 36.0], [157.173203, 24.0], [161.215302, 29.0], [167.077499, 31.0], [169.257797, 30.0], [171.186005, 31.0], [185.210297, 45.0], [195.102798, 27.0], [199.196396, 45.0], [201.214706, 50.0], [215.192398, 72.0], [217.220596, 39.0], [227.160995, 88.0], [229.170303, 46.0], [231.077301, 62.0], [233.163406, 66.0], [239.332993, 40.0], [243.167007, 141.0], [247.250198, 32.0], [249.137695, 39.0], [256.292206, 23.0], [257.22699, 69.0], [259.17099, 45.0], [267.434692, 21.0], [269.278412, 109.0], [271.111786, 756.0], [273.233002, 205.0], [285.185699, 47.0], [287.21701, 590.0], [289.213409, 101.0], [293.177185, 51.0], [295.225189, 57.0], [297.266693, 67.0], [301.395691, 52.0], [303.281189, 36.0], [309.875305, 36.0], [313.256989, 999.0], [314.252808, 44.0], [331.395599, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 324.1056 Da; putative annotation: N/A; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_94:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346636", "EXTRACTSCAN": "25097", "SCANS": "25097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0638291000-89cf387189fccf273ecc"}, "peaks": [[155.315308, 89.0], [161.048798, 845.0], [161.050797, 999.0], [161.514999, 193.0], [161.652298, 112.0], [162.327805, 243.0], [179.040695, 625.0], [179.053497, 181.0], [179.053497, 860.0], [281.077515, 764.0], [281.082794, 112.0], [281.088104, 991.0], [281.09079, 521.0], [341.108185, 729.0], [341.519196, 285.0], [383.105713, 729.0], [383.118103, 409.0], [383.121185, 636.0], [383.12439, 216.0], [383.12439, 660.0], [383.12439, 964.0], [384.129608, 775.0], [425.122711, 532.0], [425.125885, 729.0], [425.391388, 96.0], [500.047302, 791.0], [503.19339, 660.0], [544.919678, 181.0], [545.134827, 89.0], [545.153381, 714.0], [545.157104, 347.0], [545.16449, 976.0], [545.186829, 498.0], [545.201599, 382.0], [545.528198, 89.0], [545.866028, 297.0], [587.155884, 347.0], [587.190613, 513.0], [588.180603, 104.0], [619.822021, 756.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 252.1369 Da; putative annotation: N/A; putative formula: C15H24O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep2:scan:1353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346637", "EXTRACTSCAN": "25098", "SCANS": "25098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0909-4910000000-cfb3b92b853a92cf4581"}, "peaks": [[57.033001, 136.0], [59.012501, 999.0], [68.996696, 131.0], [71.012398, 348.0], [73.027802, 141.0], [83.0485, 118.0], [85.027802, 181.0], [87.007698, 139.0], [89.022903, 568.0], [99.007103, 186.0], [101.022903, 238.0], [107.048798, 586.0], [113.022903, 135.0], [121.064499, 372.0], [125.6035, 145.0], [127.038597, 244.0], [142.686905, 119.0], [145.050095, 230.0], [147.0802, 288.0], [148.955902, 180.0], [149.096497, 395.0], [152.321701, 131.0], [152.334793, 125.0], [163.075699, 904.0], [164.083405, 805.0], [164.925507, 191.0], [165.090805, 987.0], [189.091705, 370.0], [197.619095, 123.0], [207.101898, 311.0], [246.338196, 157.0], [263.899597, 121.0], [278.914703, 390.0], [311.149902, 200.0], [316.412109, 138.0], [415.149414, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 25.9855 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:5996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346638", "EXTRACTSCAN": "25099", "SCANS": "25099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2910000000-615259937bf5683b31f2"}, "peaks": [[53.086201, 76.0], [54.579899, 82.0], [56.498402, 80.0], [59.187099, 65.0], [62.2094, 78.0], [63.9286, 68.0], [69.838097, 69.0], [73.629303, 76.0], [75.673698, 84.0], [78.453697, 71.0], [79.024902, 75.0], [79.300697, 75.0], [90.276604, 74.0], [91.933601, 91.0], [103.678001, 85.0], [114.270599, 94.0], [117.517502, 79.0], [120.610397, 78.0], [123.045097, 502.0], [150.915298, 220.0], [151.039703, 582.0], [152.035294, 146.0], [166.050705, 147.0], [169.500397, 78.0], [171.630707, 78.0], [195.029495, 999.0], [196.033096, 232.0], [210.040497, 159.0], [212.916107, 133.0], [217.080399, 94.0], [235.964996, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 898.281 Da; putative annotation: N/A; putative formula: C40H50N8O10S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1059.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200507_neg_2:scan:510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346639", "EXTRACTSCAN": "25100", "SCANS": "25100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-2950020000-d5b4733a861a198fa240"}, "peaks": [[85.028, 295.0], [87.007202, 253.0], [97.027802, 386.0], [101.022697, 999.0], [102.728302, 193.0], [109.755402, 219.0], [113.022903, 490.0], [125.355003, 201.0], [143.033401, 358.0], [148.639206, 221.0], [161.044296, 638.0], [205.447296, 208.0], [207.748703, 210.0], [211.643402, 245.0], [211.816895, 228.0], [216.784607, 197.0], [221.066498, 341.0], [223.279694, 204.0], [299.281586, 211.0], [357.22879, 219.0], [442.449585, 224.0], [512.498718, 285.0], [588.952271, 266.0], [593.145325, 239.0], [911.863403, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE30 (delta mass: 124.0524 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_34b_NEG:scan:474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346640", "EXTRACTSCAN": "25101", "SCANS": "25101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-9834000000-1a885116a2d509792a7e"}, "peaks": [[57.033699, 237.0], [59.012798, 393.0], [69.033699, 129.0], [71.012802, 201.0], [72.992104, 448.0], [73.028503, 421.0], [75.007599, 179.0], [80.964104, 165.0], [83.049301, 168.0], [85.028603, 216.0], [87.007599, 418.0], [87.044296, 159.0], [96.959297, 203.0], [97.028297, 194.0], [97.064796, 168.0], [99.044296, 273.0], [109.028198, 126.0], [109.0653, 179.0], [111.044403, 200.0], [113.023399, 185.0], [113.059898, 128.0], [115.0392, 196.0], [123.044098, 208.0], [123.0802, 193.0], [125.024002, 185.0], [125.060204, 310.0], [127.039703, 140.0], [135.080704, 154.0], [137.060196, 170.0], [139.039001, 184.0], [139.076004, 136.0], [141.055298, 158.0], [149.096497, 261.0], [165.091003, 152.0], [167.071106, 219.0], [167.107407, 211.0], [169.050705, 124.0], [193.087097, 130.0], [211.061005, 132.0], [211.096893, 250.0], [225.1465, 169.0], [229.100906, 127.0], [255.0867, 149.0], [273.097504, 181.0], [273.129211, 185.0], [299.077606, 305.0], [299.112915, 163.0], [317.042297, 154.0], [317.084991, 999.0], [317.123688, 632.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 108.0576 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H1:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346641", "EXTRACTSCAN": "25102", "SCANS": "25102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9402000000-2a0b6020d4bf7e27b817"}, "peaks": [[57.033798, 294.0], [59.0131, 999.0], [60.741501, 168.0], [66.127502, 232.0], [71.013199, 302.0], [71.049698, 187.0], [73.0289, 263.0], [75.008102, 213.0], [83.049896, 224.0], [85.029198, 415.0], [87.044899, 327.0], [88.992996, 180.0], [89.0242, 452.0], [96.969498, 335.0], [97.029503, 325.0], [99.063698, 214.0], [103.039299, 189.0], [113.061302, 294.0], [115.0401, 530.0], [123.008598, 234.0], [125.061096, 588.0], [127.038101, 250.0], [132.632706, 226.0], [139.039902, 383.0], [274.906189, 218.0], [275.720612, 229.0], [301.131104, 645.0], [301.167908, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine (delta mass: 75.0216 Da; putative annotation: N/A; putative formula: C4HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:2459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346642", "EXTRACTSCAN": "25103", "SCANS": "25103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kp0-0920000000-57bd3c443b6ef1ed78ce"}, "peaks": [[107.053497, 187.0], [108.020302, 564.0], [122.035896, 999.0], [138.067795, 213.0], [139.072495, 427.0], [152.080002, 223.0], [153.097, 168.0], [154.057602, 337.0], [227.0858, 818.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 658.3977 Da; putative annotation: N/A; putative formula: C32H58N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_15_11:scan:3685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346643", "EXTRACTSCAN": "25104", "SCANS": "25104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9842000000-7bcebb44fcf32c1b2ff2"}, "peaks": [[59.0126, 399.0], [62.530701, 41.0], [65.459396, 41.0], [66.792397, 264.0], [66.794403, 399.0], [71.012604, 405.0], [74.415604, 51.0], [85.028198, 291.0], [87.3172, 43.0], [89.023201, 529.0], [97.028397, 64.0], [99.007401, 84.0], [100.802696, 45.0], [101.023201, 425.0], [104.690102, 40.0], [105.347702, 50.0], [113.023399, 228.0], [146.060303, 192.0], [149.033707, 65.0], [150.041199, 69.0], [166.073303, 46.0], [173.082397, 68.0], [178.072693, 191.0], [191.055603, 999.0], [199.716599, 50.0], [206.104095, 207.0], [212.282806, 48.0], [218.775696, 49.0], [254.0914, 54.0], [255.233002, 953.0], [322.648499, 59.0], [323.162292, 397.0], [334.314514, 52.0], [365.172211, 88.0], [431.439789, 53.0], [475.342987, 45.0], [514.895691, 57.0], [824.930176, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 60.0287 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:1401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346644", "EXTRACTSCAN": "25105", "SCANS": "25105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yi-2900000000-a665f0baf79f86c2dd7f"}, "peaks": [[59.016701, 115.0], [87.011703, 303.0], [98.031403, 693.0], [111.055199, 53.0], [122.062599, 497.0], [124.064102, 891.0], [134.060699, 999.0], [138.052902, 59.0], [141.005402, 238.0], [142.050201, 119.0], [142.062805, 179.0], [146.096207, 60.0], [168.048203, 584.0], [168.1017, 340.0], [212.075195, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 194.0942 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run208:scan:1083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346645", "EXTRACTSCAN": "25106", "SCANS": "25106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9603000000-ad4f27d7eb8c2947972e"}, "peaks": [[59.013199, 999.0], [63.9618, 15.0], [65.399902, 10.0], [66.924797, 12.0], [71.013397, 88.0], [73.029099, 24.0], [79.9571, 37.0], [80.964798, 18.0], [85.028999, 23.0], [87.008301, 13.0], [88.643402, 12.0], [89.023903, 19.0], [92.125801, 14.0], [101.0242, 72.0], [113.024399, 63.0], [119.034302, 22.0], [120.481499, 13.0], [125.024902, 18.0], [137.023804, 23.0], [143.035294, 18.0], [151.076401, 335.0], [159.029907, 24.0], [161.045502, 265.0], [189.058899, 33.0], [222.461594, 15.0], [313.09491, 21.0], [313.129913, 322.0], [341.117706, 26.0], [373.095703, 25.0], [373.175995, 93.0], [373.259094, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 1112.631 Da; putative annotation: N/A; putative formula: C63H84N8O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1293.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346646", "EXTRACTSCAN": "25107", "SCANS": "25107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-6920202000-8602671edf02680fdd99"}, "peaks": [[52.935902, 67.0], [59.013199, 657.0], [64.968399, 78.0], [71.013199, 372.0], [72.992798, 94.0], [73.028801, 221.0], [77.879097, 78.0], [85.029198, 396.0], [86.000397, 129.0], [87.0084, 204.0], [87.181999, 74.0], [89.024101, 105.0], [101.0243, 143.0], [103.040199, 150.0], [115.040001, 277.0], [120.4879, 78.0], [127.039398, 91.0], [131.034698, 152.0], [141.091995, 999.0], [143.035004, 353.0], [163.060898, 269.0], [169.123093, 413.0], [174.754593, 88.0], [180.0439, 80.0], [188.373199, 98.0], [205.071396, 410.0], [256.566101, 93.0], [299.53949, 90.0], [311.223297, 179.0], [313.610596, 97.0], [451.218414, 486.0], [470.370697, 91.0], [479.247406, 296.0], [572.212524, 107.0], [621.349915, 955.0], [1291.069824, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 366.3513 Da; putative annotation: N/A; putative formula: C24H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "748.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098363_n:scan:2722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346647", "EXTRACTSCAN": "25108", "SCANS": "25108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9601000100-4be44cfa55dbd3aea9c4"}, "peaks": [[57.976501, 177.0], [58.981701, 175.0], [59.012199, 828.0], [65.074799, 166.0], [71.0121, 711.0], [80.898903, 189.0], [89.022797, 869.0], [100.058701, 190.0], [101.022797, 999.0], [112.984703, 219.0], [119.033302, 363.0], [120.017899, 224.0], [153.700607, 204.0], [188.499893, 213.0], [303.695709, 226.0], [383.354187, 325.0], [407.146393, 218.0], [702.480591, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 266.0431 Da; putative annotation: N/A; putative formula: C15H11N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_064:scan:1787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346648", "EXTRACTSCAN": "25109", "SCANS": "25109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9800000000-7ef664f06c88c01bdf9f"}, "peaks": [[57.033401, 538.0], [59.012798, 925.0], [71.013199, 379.0], [72.991898, 859.0], [73.028297, 604.0], [75.007401, 310.0], [80.964302, 249.0], [83.049599, 266.0], [85.028297, 479.0], [87.0075, 999.0], [87.044197, 272.0], [95.0494, 216.0], [96.959503, 196.0], [97.064697, 266.0], [99.008003, 213.0], [99.044098, 337.0], [101.023102, 329.0], [107.0495, 188.0], [109.065002, 249.0], [111.0439, 405.0], [113.022797, 438.0], [113.058998, 198.0], [115.039101, 310.0], [116.929199, 209.0], [121.065201, 186.0], [123.042999, 284.0], [123.080002, 197.0], [125.024101, 195.0], [125.060303, 288.0], [129.056, 242.0], [135.082306, 210.0], [137.060699, 355.0], [141.052704, 203.0], [145.043594, 210.0], [149.060196, 219.0], [149.095596, 284.0], [161.095703, 261.0], [163.075195, 244.0], [165.090393, 208.0], [177.091797, 301.0], [191.070404, 236.0], [191.105896, 239.0], [193.087097, 235.0], [195.064102, 179.0], [205.123306, 206.0], [217.122803, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 962.7024 Da; putative annotation: N/A; putative formula: C62H95N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1344.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_2c:scan:7851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346649", "EXTRACTSCAN": "25110", "SCANS": "25110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-0901100001-b195029bf0cd53887cb8"}, "peaks": [[94.028702, 42.0], [97.028198, 166.0], [101.023003, 458.0], [108.0439, 49.0], [112.039001, 217.0], [113.023102, 385.0], [119.033699, 124.0], [123.531097, 43.0], [125.022903, 65.0], [126.054703, 84.0], [131.033493, 105.0], [142.049805, 57.0], [143.0336, 140.0], [154.0495, 999.0], [155.052902, 58.0], [161.044006, 419.0], [166.049805, 47.0], [167.9505, 40.0], [179.054703, 469.0], [184.060196, 47.0], [191.818405, 48.0], [202.071198, 69.0], [211.668793, 42.0], [216.6185, 126.0], [216.629501, 44.0], [221.065399, 80.0], [281.614014, 41.0], [302.647095, 40.0], [309.314697, 250.0], [350.234589, 74.0], [355.319885, 153.0], [356.323303, 57.0], [364.122711, 54.0], [364.250305, 59.0], [410.361908, 563.0], [411.364685, 186.0], [654.60083, 49.0], [655.603577, 65.0], [799.648987, 46.0], [828.472778, 44.0], [909.350586, 46.0], [978.705383, 369.0], [979.708801, 399.0], [980.708618, 83.0], [1074.744751, 58.0], [1115.750488, 62.0], [1116.750244, 77.0], [1164.765747, 60.0], [1343.828369, 44.0], [1344.833252, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE30 (delta mass: 273.0864 Da; putative annotation: N/A; putative formula: C12H11N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346650", "EXTRACTSCAN": "25111", "SCANS": "25111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9350000000-43297cb10d26448f6c29"}, "peaks": [[53.105099, 26.0], [54.241699, 24.0], [55.0186, 29.0], [58.029701, 295.0], [59.013699, 77.0], [67.338501, 34.0], [71.013802, 337.0], [71.470001, 29.0], [76.042801, 28.0], [80.050598, 50.0], [81.034698, 35.0], [82.030197, 38.0], [83.014198, 45.0], [84.0457, 27.0], [85.030098, 31.0], [87.009201, 602.0], [91.562103, 28.0], [94.030098, 42.0], [96.046097, 72.0], [98.061699, 57.0], [108.0467, 119.0], [110.061897, 35.0], [112.041603, 154.0], [122.061996, 40.0], [126.057198, 114.0], [128.036606, 57.0], [136.838303, 30.0], [138.057098, 56.0], [142.051697, 44.0], [168.586304, 33.0], [184.682602, 29.0], [188.458206, 38.0], [290.088501, 999.0], [291.092285, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 101.9617 Da; putative annotation: N/A; putative formula: CH-1N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:3396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346651", "EXTRACTSCAN": "25112", "SCANS": "25112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0np0-4931000000-c9b2d5ff0904101b2844"}, "peaks": [[44.997101, 285.0], [59.013901, 999.0], [61.985901, 999.0], [71.013901, 333.0], [87.005699, 333.0], [89.022903, 666.0], [95.010399, 285.0], [99.004997, 285.0], [101.021797, 333.0], [102.9991, 999.0], [107.031403, 285.0], [111.0093, 285.0], [113.032303, 666.0], [115.0373, 285.0], [115.916199, 285.0], [116.072098, 285.0], [119.0327, 666.0], [121.215302, 285.0], [123.730103, 285.0], [125.018501, 285.0], [131.033707, 285.0], [138.983704, 333.0], [141.015701, 285.0], [143.035507, 333.0], [149.037094, 285.0], [158.1241, 285.0], [161.048096, 285.0], [179.053207, 999.0], [201.023605, 285.0], [202.985001, 285.0], [213.033707, 285.0], [217.006897, 333.0], [218.984406, 285.0], [263.06369, 333.0], [265.020813, 285.0], [283.036591, 666.0], [291.077393, 285.0], [323.089813, 285.0], [361.013092, 285.0], [379.057098, 285.0], [389.035095, 285.0], [407.057404, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine 5'-triphosphate (delta mass: 167.9885 Da; putative annotation: N/A; putative formula: C7H4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.977000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS267:Person06_RBC_elder_NEG:scan:583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346652", "EXTRACTSCAN": "25113", "SCANS": "25113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0014930000-8bb38fd29cab409caf79"}, "peaks": [[197.245605, 61.0], [228.925903, 59.0], [228.928497, 94.0], [228.931107, 102.0], [228.933701, 78.0], [246.9375, 95.0], [246.940506, 118.0], [246.943405, 103.0], [246.946304, 60.0], [308.894287, 75.0], [308.898407, 80.0], [308.902496, 60.0], [326.893311, 97.0], [326.897705, 302.0], [326.902191, 551.0], [326.906708, 682.0], [326.911102, 597.0], [326.915588, 358.0], [326.920105, 128.0], [328.040009, 87.0], [328.044495, 108.0], [328.049011, 94.0], [407.99411, 87.0], [408.000305, 226.0], [408.0065, 354.0], [408.012787, 383.0], [408.019012, 290.0], [408.025208, 145.0], [425.999512, 100.0], [426.006195, 376.0], [426.012787, 752.0], [426.019501, 999.0], [426.026093, 934.0], [426.032806, 607.0], [426.039398, 249.0], [487.962891, 90.0], [487.9711, 138.0], [487.979187, 148.0], [487.987396, 111.0], [505.964905, 104.0], [505.973511, 246.0], [505.982086, 369.0], [505.990692, 386.0], [505.999298, 284.0], [506.007904, 138.0], [575.97467, 101.0], [575.985229, 160.0], [575.995605, 175.0], [576.006104, 134.0], [576.016479, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 180.0849 Da; putative annotation: N/A; putative formula: C4H12N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Al.pr._1-F,6_01_16834:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346653", "EXTRACTSCAN": "25114", "SCANS": "25114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0591000000-ec4ddd2d75f228f2630d"}, "peaks": [[47.996601, 96.0], [72.799103, 131.0], [97.030403, 128.0], [103.320503, 84.0], [109.025497, 134.0], [110.064598, 115.0], [113.029404, 112.0], [114.165497, 93.0], [132.060898, 115.0], [136.016098, 140.0], [148.053696, 345.0], [149.0625, 224.0], [163.003204, 134.0], [175.423798, 100.0], [181.125595, 115.0], [193.039993, 261.0], [194.065506, 106.0], [196.0569, 106.0], [197.126999, 128.0], [201.111694, 93.0], [201.172195, 84.0], [202.001602, 124.0], [202.893204, 115.0], [203.147202, 103.0], [205.118103, 96.0], [207.080795, 252.0], [208.076401, 159.0], [211.062103, 128.0], [216.030304, 93.0], [218.316895, 103.0], [219.940308, 109.0], [221.712799, 112.0], [223.081696, 109.0], [225.111206, 999.0], [226.116898, 115.0], [227.168396, 140.0], [228.4086, 106.0], [232.576294, 131.0], [235.996994, 118.0], [242.091995, 109.0], [252.142197, 90.0], [254.045807, 103.0], [257.050415, 106.0], [263.805511, 115.0], [285.484497, 143.0], [329.087097, 96.0], [329.151398, 121.0], [332.914886, 75.0], [364.621704, 106.0], [379.090912, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 141.1154 Da; putative annotation: N/A; putative formula: C8H15NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C5:scan:1288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346654", "EXTRACTSCAN": "25115", "SCANS": "25115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-8932000000-6ca76e5592799b4b6ce5"}, "peaks": [[59.013302, 508.0], [62.494999, 240.0], [62.4991, 252.0], [71.469101, 233.0], [73.029099, 314.0], [83.135498, 265.0], [85.029198, 274.0], [101.024399, 999.0], [124.920403, 288.0], [130.194901, 262.0], [141.492004, 375.0], [193.065399, 303.0], [241.179001, 289.0], [262.2388, 332.0], [291.180786, 367.0], [334.209595, 533.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 280.0582 Da; putative annotation: N/A; putative formula: C13H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T2-1-E026_IR002_120:scan:3102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346655", "EXTRACTSCAN": "25116", "SCANS": "25116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-9c8f0ffa170c5e0b05f7"}, "peaks": [[52.664101, 10.0], [57.732101, 11.0], [73.027802, 23.0], [78.604202, 11.0], [91.587097, 12.0], [93.032898, 23.0], [116.926804, 58.0], [117.017899, 42.0], [126.1866, 11.0], [126.821098, 11.0], [135.043701, 134.0], [152.915497, 13.0], [161.023193, 13.0], [164.618301, 12.0], [173.044601, 244.0], [179.033707, 165.0], [183.104294, 12.0], [191.055206, 999.0], [316.678986, 13.0], [353.087097, 253.0], [373.882812, 14.0], [380.160095, 12.0], [411.364014, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoeugenitol (delta mass: 284.1101 Da; putative annotation: N/A; putative formula: C15H16N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346656", "EXTRACTSCAN": "25117", "SCANS": "25117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-3960000000-d1db9801e8833a48964b"}, "peaks": [[59.012501, 138.0], [71.012398, 130.0], [72.991699, 34.0], [73.027802, 30.0], [83.0121, 23.0], [85.027901, 61.0], [87.007301, 27.0], [89.023003, 137.0], [91.800903, 20.0], [99.007004, 26.0], [101.023003, 108.0], [113.023201, 85.0], [115.919098, 22.0], [116.926804, 23.0], [119.0336, 50.0], [121.028099, 16.0], [121.0495, 37.0], [128.0336, 15.0], [131.069794, 19.0], [134.035797, 26.0], [135.044098, 50.0], [143.0336, 14.0], [147.043594, 21.0], [149.022995, 97.0], [149.059906, 14.0], [151.038803, 22.0], [152.009903, 15.0], [160.016006, 20.0], [161.044205, 30.0], [163.038895, 14.0], [164.046707, 184.0], [164.083206, 23.0], [165.090698, 31.0], [175.002594, 83.0], [175.038803, 62.0], [179.0336, 16.0], [179.070404, 62.0], [190.026199, 606.0], [190.051605, 12.0], [191.033707, 24.0], [193.050003, 52.0], [197.043793, 12.0], [205.049698, 999.0], [208.036499, 17.0], [209.045303, 12.0], [221.082001, 19.0], [223.060303, 320.0], [235.060501, 19.0], [265.071198, 37.0], [489.159485, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 170.0392 Da; putative annotation: N/A; putative formula: C10H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096929_n:scan:117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346657", "EXTRACTSCAN": "25118", "SCANS": "25118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052p-6931000000-36c0a422a713dfc1908e"}, "peaks": [[59.012501, 178.0], [71.012497, 494.0], [72.991501, 89.0], [73.027901, 132.0], [75.007301, 78.0], [85.008698, 90.0], [85.028099, 173.0], [87.007301, 157.0], [89.023003, 277.0], [92.926697, 561.0], [94.923698, 840.0], [96.920799, 184.0], [96.958702, 102.0], [96.9683, 71.0], [97.028, 139.0], [101.023102, 581.0], [111.007599, 58.0], [113.023102, 473.0], [115.019501, 435.0], [125.0233, 229.0], [127.019501, 236.0], [131.033798, 114.0], [143.033798, 179.0], [145.030304, 72.0], [146.865707, 89.0], [149.0448, 232.0], [154.879395, 56.0], [154.8974, 96.0], [154.927597, 78.0], [157.030396, 300.0], [161.044601, 84.0], [167.020798, 86.0], [169.030502, 238.0], [176.899399, 65.0], [179.056, 58.0], [187.041306, 999.0], [199.041702, 82.0], [205.052094, 349.0], [212.865601, 57.0], [214.870895, 112.0], [222.893402, 118.0], [229.052994, 109.0], [230.842499, 130.0], [236.865997, 69.0], [247.064102, 132.0], [259.063293, 685.0], [280.851807, 65.0], [289.074493, 116.0], [313.113312, 65.0], [349.096497, 854.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 90.0473 Da; putative annotation: N/A; putative formula: C7H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_1:scan:734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346658", "EXTRACTSCAN": "25119", "SCANS": "25119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001u-3940000000-ace8cbc1ae40a005e53a"}, "peaks": [[57.033501, 283.0], [59.012798, 336.0], [71.012703, 236.0], [72.992302, 152.0], [73.028397, 318.0], [83.049004, 192.0], [85.028801, 425.0], [87.007698, 225.0], [95.049202, 265.0], [97.028503, 195.0], [99.044098, 230.0], [107.0494, 256.0], [109.028702, 214.0], [109.064796, 154.0], [111.044098, 297.0], [113.023697, 148.0], [113.059799, 150.0], [121.065002, 237.0], [123.044197, 395.0], [125.059898, 297.0], [133.065704, 145.0], [135.044205, 223.0], [135.080597, 208.0], [137.060196, 607.0], [139.039001, 263.0], [139.075607, 195.0], [149.059998, 217.0], [149.096695, 173.0], [151.075897, 276.0], [153.054703, 168.0], [161.059998, 181.0], [163.074997, 251.0], [165.055206, 310.0], [165.091293, 379.0], [167.070602, 202.0], [177.091507, 262.0], [179.070801, 238.0], [189.055603, 172.0], [191.070908, 999.0], [193.0858, 196.0], [203.106506, 350.0], [207.065704, 297.0], [209.082001, 399.0], [220.171707, 185.0], [221.081497, 183.0], [221.116898, 219.0], [235.061203, 256.0], [265.109192, 197.0], [283.082397, 516.0], [283.118286, 987.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Glu (delta mass: 226.1689 Da; putative annotation: N/A; putative formula: C12H22N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:13:scan:1836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346659", "EXTRACTSCAN": "25120", "SCANS": "25120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0940000000-cef682e16a38a104e687"}, "peaks": [[54.701698, 23.0], [57.8396, 24.0], [58.277802, 21.0], [69.599503, 19.0], [70.230301, 24.0], [71.074799, 18.0], [72.008003, 38.0], [74.910797, 19.0], [82.794296, 22.0], [109.039902, 87.0], [112.039597, 29.0], [127.050499, 831.0], [128.034607, 999.0], [129.102493, 74.0], [130.086395, 115.0], [139.878601, 19.0], [147.044495, 149.0], [164.070999, 343.0], [186.604706, 22.0], [205.134796, 22.0], [214.086502, 52.0], [223.109207, 78.0], [225.161194, 61.0], [231.114502, 45.0], [232.538895, 21.0], [242.186905, 24.0], [243.172607, 50.0], [275.104401, 912.0], [370.981903, 26.0], [519.287109, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 73.0232 Da; putative annotation: N/A; putative formula: CH4N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E10_NEG:scan:1061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346660", "EXTRACTSCAN": "25121", "SCANS": "25121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7900000000-0636199a2aeb0a7ec3bd"}, "peaks": [[57.033199, 187.0], [59.0126, 999.0], [60.137199, 144.0], [71.012497, 367.0], [71.048698, 155.0], [72.052002, 230.0], [85.028099, 690.0], [86.534302, 186.0], [89.023399, 138.0], [92.9953, 159.0], [101.023201, 444.0], [116.041496, 188.0], [118.057899, 404.0], [132.047897, 150.0], [137.714294, 144.0], [143.863495, 269.0], [144.037201, 450.0], [146.655304, 149.0], [161.841202, 431.0], [161.892899, 495.0], [162.047897, 621.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 178.0999 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_105:scan:2049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346661", "EXTRACTSCAN": "25122", "SCANS": "25122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7920000000-c14ba04a531c1238e927"}, "peaks": [[57.033501, 781.0], [59.012798, 999.0], [69.0336, 242.0], [71.012398, 236.0], [71.049004, 416.0], [72.991898, 759.0], [73.028297, 548.0], [75.007599, 182.0], [83.048798, 298.0], [85.028297, 359.0], [87.007202, 608.0], [87.0438, 182.0], [95.048897, 284.0], [97.028099, 356.0], [97.064598, 227.0], [99.007301, 219.0], [99.043503, 287.0], [107.0494, 193.0], [109.064499, 386.0], [111.0438, 340.0], [113.0233, 280.0], [121.064499, 347.0], [123.043198, 231.0], [123.079697, 335.0], [125.059402, 354.0], [135.080093, 436.0], [137.059402, 330.0], [137.095001, 252.0], [139.038696, 195.0], [139.074203, 239.0], [147.079697, 255.0], [149.095703, 306.0], [151.075607, 219.0], [151.113098, 189.0], [153.091705, 180.0], [161.095795, 722.0], [161.127396, 190.0], [163.074402, 358.0], [163.111603, 411.0], [165.091507, 280.0], [177.0905, 362.0], [179.070404, 195.0], [179.106003, 483.0], [187.111099, 499.0], [205.085297, 317.0], [205.121902, 940.0], [223.134399, 271.0], [249.112106, 443.0], [267.120789, 280.0], [293.102814, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 43.0061 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_74:scan:2562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346662", "EXTRACTSCAN": "25123", "SCANS": "25123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-2c51a3e8f386705a7711"}, "peaks": [[132.048401, 12.0], [158.048492, 13.0], [159.056198, 40.0], [160.040298, 15.0], [186.043503, 17.0], [187.051193, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 49.9777 Da; putative annotation: N/A; putative formula: C3H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346663", "EXTRACTSCAN": "25124", "SCANS": "25124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3900000000-f27c95a247b019c7d207"}, "peaks": [[57.033501, 19.0], [59.012798, 22.0], [71.012802, 267.0], [72.992104, 94.0], [79.956299, 14.0], [80.964203, 18.0], [83.012901, 13.0], [83.049202, 23.0], [85.028397, 37.0], [87.007797, 79.0], [88.987, 28.0], [95.012901, 13.0], [96.959198, 241.0], [96.992104, 17.0], [97.028397, 22.0], [99.007797, 20.0], [99.924797, 28.0], [103.919296, 128.0], [109.065002, 13.0], [111.044296, 24.0], [115.0028, 64.0], [115.9198, 19.0], [116.927803, 31.0], [125.8722, 54.0], [127.039299, 16.0], [128.049393, 34.0], [129.018494, 999.0], [130.022003, 43.0], [143.0345, 23.0], [147.0224, 15.0], [147.029205, 545.0], [147.065704, 25.0], [148.032394, 32.0], [153.054993, 15.0], [157.862396, 78.0], [169.8974, 21.0], [170.882996, 18.0], [171.0298, 14.0], [171.065796, 15.0], [172.039902, 30.0], [173.092697, 13.0], [177.902695, 65.0], [199.8508, 33.0], [214.072006, 24.0], [215.010193, 13.0], [215.056198, 43.0], [215.070908, 14.0], [215.092407, 20.0], [215.104095, 17.0], [215.128906, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 222.1248 Da; putative annotation: N/A; putative formula: C7H19N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:8880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346664", "EXTRACTSCAN": "25125", "SCANS": "25125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8698100000-dc290d094a2811bfd37e"}, "peaks": [[59.013, 520.0], [68.807198, 170.0], [71.0131, 290.0], [84.263, 231.0], [89.023903, 451.0], [97.501801, 201.0], [101.0243, 582.0], [113.024101, 247.0], [136.594803, 233.0], [167.0289, 211.0], [190.329498, 216.0], [225.113297, 387.0], [239.128494, 232.0], [243.123306, 415.0], [247.642197, 241.0], [267.123291, 392.0], [299.991486, 312.0], [300.027405, 311.0], [300.998688, 999.0], [301.034607, 358.0], [345.730103, 233.0], [433.042786, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cori ester (alpha-anomer) - 30.0 eV (delta mass: 74.98 Da; putative annotation: N/A; putative formula: CH3NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346665", "EXTRACTSCAN": "25126", "SCANS": "25126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-3589000000-4a8226a342bcc47c7168"}, "peaks": [[78.962601, 210.0], [80.961899, 177.0], [96.9702, 39.0], [138.990097, 93.0], [152.998596, 324.0], [153.996307, 146.0], [163.899994, 101.0], [218.024506, 39.0], [236.029999, 201.0], [241.015594, 386.0], [242.0168, 304.0], [334.066711, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 94.4068 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:3942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346666", "EXTRACTSCAN": "25127", "SCANS": "25127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zor-5797000000-b8d2846f503041836c40"}, "peaks": [[78.957802, 510.0], [79.956497, 385.0], [96.967903, 353.0], [110.985802, 227.0], [124.004898, 999.0], [179.039505, 576.0], [221.059692, 356.0], [222.994995, 143.0], [223.004501, 214.0], [241.007507, 223.0], [255.026596, 382.0], [259.021393, 539.0], [272.078186, 316.0], [334.990204, 263.0], [335.009613, 175.0], [353.002106, 584.0], [353.048615, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 651.5828 Da; putative annotation: N/A; putative formula: C41H73N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "910.605000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-GM_n:scan:4281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346667", "EXTRACTSCAN": "25128", "SCANS": "25128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003u-1192000000-3626d95e12321beb9494"}, "peaks": [[78.958199, 244.0], [84.198097, 15.0], [89.288803, 17.0], [96.968803, 53.0], [152.981598, 28.0], [152.994995, 380.0], [153.998596, 26.0], [223.001099, 225.0], [224.004395, 35.0], [229.195297, 46.0], [241.011505, 999.0], [242.015594, 119.0], [259.022095, 89.0], [283.266602, 768.0], [284.270905, 450.0], [297.038208, 119.0], [298.040985, 35.0], [305.045288, 61.0], [315.047699, 64.0], [327.23291, 288.0], [328.236603, 242.0], [419.257202, 161.0], [420.262207, 109.0], [464.235199, 26.0], [534.80542, 18.0], [581.311401, 101.0], [582.311218, 132.0], [599.318481, 27.0], [600.318298, 30.0], [910.552124, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 223.096 Da; putative annotation: N/A; putative formula: C10H13N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346668", "EXTRACTSCAN": "25129", "SCANS": "25129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4933000000-e1d4a82f42367c735271"}, "peaks": [[59.012699, 232.0], [61.987301, 248.0], [62.9403, 93.0], [71.012703, 188.0], [74.023697, 203.0], [85.868401, 92.0], [89.0233, 273.0], [114.619499, 107.0], [124.039299, 121.0], [127.050201, 277.0], [128.034302, 999.0], [140.769302, 96.0], [144.466202, 110.0], [145.060501, 400.0], [145.414993, 106.0], [174.095398, 95.0], [176.479202, 94.0], [221.277802, 201.0], [224.140594, 146.0], [239.067703, 169.0], [240.134506, 269.0], [284.126007, 240.0], [324.119904, 446.0], [342.09671, 132.0], [386.081787, 211.0], [386.204987, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole-3-butyric acid CollisionEnergy:205060 (delta mass: 178.059 Da; putative annotation: N/A; putative formula: C5H10N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:6852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346669", "EXTRACTSCAN": "25130", "SCANS": "25130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4291000000-cfb831ad02d33dea644b"}, "peaks": [[59.0126, 111.0], [61.987499, 128.0], [67.362, 44.0], [71.0131, 57.0], [71.5158, 39.0], [74.023804, 62.0], [78.291702, 42.0], [82.581703, 45.0], [89.023804, 69.0], [110.023697, 52.0], [121.142303, 48.0], [130.086502, 92.0], [130.645798, 52.0], [180.067902, 51.0], [202.082703, 999.0], [220.766403, 117.0], [232.109802, 49.0], [290.269409, 48.0], [299.621796, 41.0], [336.156006, 113.0], [380.140106, 58.0], [380.229797, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 212.0846 Da; putative annotation: N/A; putative formula: C7H12N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F5_neg_2:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346670", "EXTRACTSCAN": "25131", "SCANS": "25131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9700010000-a3c062d7c07406def187"}, "peaks": [[57.0336, 312.0], [59.012798, 641.0], [61.927502, 198.0], [63.908901, 170.0], [69.0336, 190.0], [71.012604, 256.0], [72.991898, 742.0], [73.028702, 999.0], [75.002701, 203.0], [75.007797, 490.0], [79.9562, 316.0], [80.964104, 503.0], [81.033203, 215.0], [83.012398, 296.0], [85.028503, 298.0], [87.007599, 640.0], [95.049202, 286.0], [97.028198, 248.0], [99.007698, 477.0], [99.044098, 264.0], [101.023598, 216.0], [107.048798, 234.0], [111.007698, 398.0], [111.043999, 349.0], [113.0233, 250.0], [116.9272, 373.0], [121.064796, 216.0], [123.0438, 344.0], [125.0233, 285.0], [133.527603, 216.0], [135.043701, 198.0], [137.060196, 397.0], [139.039307, 249.0], [141.054993, 194.0], [143.034195, 283.0], [149.059692, 314.0], [149.0961, 205.0], [151.075104, 224.0], [152.069397, 187.0], [153.055298, 389.0], [163.0755, 353.0], [179.033203, 185.0], [187.076096, 239.0], [226.031998, 192.0], [229.085693, 257.0], [245.052902, 224.0], [514.172974, 196.0], [525.187378, 195.0], [537.158875, 179.0], [569.205627, 814.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 203.0873 Da; putative annotation: N/A; putative formula: C3H9N9O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:6121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346671", "EXTRACTSCAN": "25132", "SCANS": "25132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-0941071000-264d88daf6c431ad16c4"}, "peaks": [[89.021202, 194.0], [95.012703, 111.0], [101.0242, 305.0], [113.022797, 500.0], [119.036697, 194.0], [141.016693, 194.0], [142.050003, 500.0], [161.045593, 888.0], [168.990295, 111.0], [179.050507, 999.0], [191.018097, 194.0], [202.076096, 666.0], [220.085007, 194.0], [243.042099, 111.0], [244.055405, 194.0], [263.092194, 388.0], [281.083496, 305.0], [282.043304, 111.0], [300.037201, 111.0], [304.086914, 111.0], [308.983398, 111.0], [364.019196, 111.0], [382.145508, 388.0], [474.904114, 194.0], [508.046387, 111.0], [514.047791, 305.0], [524.027588, 111.0], [525.972595, 111.0], [526.172424, 111.0], [537.988525, 111.0], [542.938293, 111.0], [544.186707, 305.0], [547.914001, 111.0], [549.916016, 111.0], [554.086182, 111.0], [563.928223, 111.0], [568.027283, 111.0], [580.968811, 194.0], [585.97937, 111.0], [586.095093, 194.0], [586.227783, 194.0], [586.36731, 111.0], [587.824829, 111.0], [597.407471, 111.0], [599.979614, 194.0], [628.21167, 500.0], [645.979492, 111.0], [646.247498, 111.0], [669.867493, 111.0], [706.208313, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 82.0055 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096895_n:scan:162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346672", "EXTRACTSCAN": "25133", "SCANS": "25133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9611000000-15aaf6d3bbd78f310071"}, "peaks": [[59.012402, 90.0], [71.012299, 122.0], [72.991699, 208.0], [73.028, 117.0], [75.007301, 94.0], [78.957497, 66.0], [82.533302, 62.0], [83.012497, 81.0], [83.048599, 61.0], [85.027901, 128.0], [87.007202, 114.0], [88.926102, 60.0], [93.0327, 70.0], [95.012398, 65.0], [96.953003, 94.0], [96.958702, 999.0], [96.9683, 98.0], [99.007401, 231.0], [99.043503, 80.0], [101.023102, 106.0], [105.264397, 56.0], [111.007202, 142.0], [111.0439, 120.0], [113.023003, 201.0], [114.331001, 64.0], [115.038803, 112.0], [125.023201, 118.0], [129.018402, 182.0], [133.013596, 79.0], [137.494003, 62.0], [139.038895, 68.0], [141.019302, 73.0], [143.0336, 69.0], [152.916504, 89.0], [155.033997, 124.0], [157.014008, 97.0], [159.0289, 150.0], [210.877594, 82.0], [236.552094, 78.0], [247.838806, 70.0], [256.901001, 114.0], [301.05719, 74.0], [319.070312, 149.0], [319.102692, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE30 (delta mass: 102.0831 Da; putative annotation: N/A; putative formula: C9H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_A3:scan:389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346673", "EXTRACTSCAN": "25134", "SCANS": "25134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059f-9511200000-ed5584f67069d681fb49"}, "peaks": [[56.3811, 270.0], [58.998901, 284.0], [59.013302, 375.0], [60.020302, 293.0], [64.811501, 338.0], [67.375504, 343.0], [71.0131, 755.0], [89.0242, 776.0], [91.053802, 352.0], [93.432297, 334.0], [101.024597, 419.0], [112.131104, 361.0], [115.482399, 353.0], [116.483299, 345.0], [120.702599, 357.0], [141.5755, 356.0], [145.085907, 353.0], [205.012497, 378.0], [209.6875, 365.0], [323.097107, 367.0], [393.501099, 380.0], [443.191406, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 61.0569 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_D12:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346674", "EXTRACTSCAN": "25135", "SCANS": "25135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059f-9200200000-f5f8ed6031d4ca12c18e"}, "peaks": [[50.662102, 288.0], [59.013199, 758.0], [60.051201, 280.0], [62.007702, 277.0], [63.265999, 274.0], [63.542, 278.0], [70.397102, 298.0], [71.013397, 479.0], [78.935204, 291.0], [86.670998, 320.0], [89.024002, 634.0], [101.0243, 556.0], [113.978996, 332.0], [119.035004, 401.0], [390.573395, 384.0], [443.191589, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 354.2765 Da; putative annotation: N/A; putative formula: C21H38O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:5448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346675", "EXTRACTSCAN": "25136", "SCANS": "25136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0310-9310210000-07ebe5b89f1abe9d347b"}, "peaks": [[59.012402, 317.0], [61.223701, 239.0], [65.501099, 225.0], [68.796997, 236.0], [69.818298, 958.0], [71.012497, 946.0], [78.957603, 480.0], [89.023201, 272.0], [96.7799, 522.0], [100.905502, 240.0], [101.022903, 250.0], [113.022903, 370.0], [161.043503, 551.0], [167.172394, 256.0], [256.797913, 250.0], [267.227112, 245.0], [323.369385, 280.0], [465.231689, 330.0], [487.327515, 999.0], [533.314026, 927.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 233.9298 Da; putative annotation: N/A; putative formula: C7H6OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:6372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346676", "EXTRACTSCAN": "25137", "SCANS": "25137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01po-7977720000-c55b92ab299e80bb3556"}, "peaks": [[55.0396, 202.0], [59.012199, 232.0], [73.236397, 226.0], [80.258904, 219.0], [89.022903, 471.0], [113.023201, 288.0], [150.041107, 249.0], [156.054092, 198.0], [157.018204, 195.0], [164.884796, 237.0], [179.055099, 219.0], [180.925705, 201.0], [232.924194, 524.0], [280.979187, 486.0], [298.989197, 330.0], [340.942993, 350.0], [341.108704, 968.0], [443.031799, 351.0], [461.042694, 999.0], [521.008179, 511.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 146.0375 Da; putative annotation: N/A; putative formula: C2H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_068:scan:1498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346677", "EXTRACTSCAN": "25138", "SCANS": "25138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9621000000-d789da6039fab28a316c"}, "peaks": [[57.0341, 550.0], [59.012798, 999.0], [71.136101, 204.0], [72.991699, 820.0], [73.028702, 315.0], [85.028603, 352.0], [87.007401, 583.0], [95.049103, 251.0], [97.029602, 366.0], [135.080399, 234.0], [137.060501, 307.0], [147.080307, 377.0], [149.059692, 229.0], [151.076508, 231.0], [163.110306, 297.0], [171.115707, 242.0], [189.089905, 640.0], [189.127502, 665.0], [215.107895, 359.0], [219.060806, 282.0], [233.121796, 395.0], [277.104095, 304.0], [331.608704, 299.0], [339.9216, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 393.1272 Da; putative annotation: N/A; putative formula: C15H23NO11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346678", "EXTRACTSCAN": "25139", "SCANS": "25139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-3960000000-11b36cfd7368d2cf6d17"}, "peaks": [[55.0186, 33.0], [58.0294, 49.0], [59.013599, 131.0], [71.013702, 49.0], [83.013802, 299.0], [86.506203, 27.0], [89.024399, 172.0], [99.542, 26.0], [100.893402, 26.0], [101.0243, 237.0], [102.387299, 26.0], [111.517403, 26.0], [119.034897, 114.0], [140.035095, 187.0], [140.865097, 27.0], [142.050903, 942.0], [145.050797, 48.0], [153.584305, 25.0], [158.581406, 24.0], [163.061005, 237.0], [180.180801, 32.0], [202.072495, 75.0], [205.072006, 999.0], [228.546402, 29.0], [234.527802, 28.0], [247.083099, 188.0], [253.036194, 29.0], [325.11441, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CINCHONIDINE (delta mass: 268.1776 Da; putative annotation: N/A; putative formula: C16H29O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H8_neg2_BR1:scan:683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346679", "EXTRACTSCAN": "25140", "SCANS": "25140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-9fad214f956e5209243d"}, "peaks": [[59.012299, 42.0], [71.012199, 27.0], [101.059196, 27.0], [220.146698, 17.0], [221.154205, 196.0], [223.169907, 294.0], [236.105103, 398.0], [267.160492, 311.0], [293.175995, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 693.2599 Da; putative annotation: N/A; putative formula: C42H31N9O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "913.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:2289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346680", "EXTRACTSCAN": "25141", "SCANS": "25141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-1920000000-533b35d40c2adddbbd6e"}, "peaks": [[71.012703, 94.0], [76.233002, 36.0], [82.028603, 93.0], [83.013, 43.0], [85.914597, 34.0], [89.023003, 306.0], [94.028603, 35.0], [96.043999, 39.0], [100.039101, 322.0], [101.023102, 604.0], [103.231903, 25.0], [110.023399, 801.0], [110.030502, 42.0], [112.039497, 67.0], [114.055397, 39.0], [116.070297, 36.0], [119.033699, 999.0], [124.039597, 44.0], [124.455002, 34.0], [127.0504, 72.0], [128.034103, 169.0], [140.033997, 383.0], [142.050201, 126.0], [154.0504, 51.0], [156.065903, 49.0], [160.059601, 30.0], [166.0513, 45.0], [170.045105, 78.0], [184.060501, 248.0], [202.071594, 78.0], [213.123795, 58.0], [214.071503, 734.0], [214.090302, 48.0], [220.082108, 387.0], [250.226395, 33.0], [375.14389, 47.0], [435.162994, 214.0], [477.173798, 42.0], [831.366211, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 918.4803 Da; putative annotation: N/A; putative formula: C70H62O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1081.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:1919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346681", "EXTRACTSCAN": "25142", "SCANS": "25142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-9310000000-3f954e607da3c1e797a3"}, "peaks": [[59.012402, 999.0], [60.5061, 144.0], [64.332497, 147.0], [66.240303, 181.0], [67.273697, 149.0], [71.012497, 368.0], [73.028198, 329.0], [82.640999, 156.0], [85.028198, 419.0], [101.022797, 265.0], [126.0494, 159.0], [129.2621, 183.0], [138.451599, 156.0], [145.049606, 326.0], [175.281998, 185.0], [245.366394, 180.0], [295.021912, 189.0], [332.313507, 184.0], [462.019409, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-beta-galactopyranoside (delta mass: 194.0945 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346682", "EXTRACTSCAN": "25143", "SCANS": "25143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6911000000-cda4db647f0bdc07815e"}, "peaks": [[57.0336, 195.0], [59.012798, 393.0], [69.033699, 165.0], [71.012901, 348.0], [72.992203, 652.0], [73.028603, 999.0], [75.007698, 466.0], [83.012802, 302.0], [85.028297, 248.0], [87.007797, 421.0], [87.044098, 348.0], [95.049202, 176.0], [97.028503, 417.0], [99.007599, 191.0], [101.023499, 227.0], [107.0494, 222.0], [109.0289, 163.0], [111.044098, 269.0], [113.023598, 246.0], [113.059402, 206.0], [113.724503, 161.0], [115.039001, 174.0], [121.065102, 202.0], [123.044197, 300.0], [123.0811, 177.0], [125.023804, 301.0], [125.059898, 188.0], [127.039001, 206.0], [133.065002, 166.0], [137.059799, 286.0], [139.039505, 291.0], [147.080902, 182.0], [149.060394, 309.0], [153.055298, 238.0], [159.080795, 181.0], [161.060699, 241.0], [163.076294, 242.0], [165.054993, 196.0], [173.058395, 209.0], [175.075897, 223.0], [179.070404, 271.0], [181.0867, 178.0], [191.070404, 248.0], [193.087402, 253.0], [199.0755, 195.0], [203.070999, 202.0], [220.212402, 888.0], [235.099503, 194.0], [355.140198, 205.0], [387.169891, 626.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1182.3447 Da; putative annotation: N/A; putative formula: C50H68N6O19P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1343.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200511_neg_1:scan:662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346683", "EXTRACTSCAN": "25144", "SCANS": "25144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-13418156ba02ccba769e"}, "peaks": [[85.028503, 154.0], [87.007599, 165.0], [89.023697, 183.0], [97.028297, 407.0], [99.8228, 142.0], [101.022797, 795.0], [104.119598, 140.0], [108.297203, 154.0], [113.023102, 597.0], [122.280701, 166.0], [125.023399, 237.0], [143.033798, 431.0], [161.044495, 999.0], [177.653793, 155.0], [185.154694, 164.0], [221.066605, 377.0], [245.070007, 182.0], [252.025497, 159.0], [277.337891, 149.0], [1266.94397, 184.0], [1311.727783, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 452.2766 Da; putative annotation: N/A; putative formula: C29H42P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:11971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346684", "EXTRACTSCAN": "25145", "SCANS": "25145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbl-9700000000-7c23cba696bec6d9d80f"}, "peaks": [[51.321098, 162.0], [53.760899, 127.0], [59.0131, 541.0], [64.774597, 153.0], [70.272697, 141.0], [71.013199, 999.0], [85.028999, 244.0], [89.024101, 607.0], [89.6884, 163.0], [91.913399, 320.0], [93.033997, 188.0], [99.0084, 235.0], [101.0242, 558.0], [112.985603, 304.0], [113.024399, 393.0], [113.945602, 169.0], [114.361702, 165.0], [114.416397, 161.0], [120.293999, 161.0], [131.034607, 383.0], [150.048798, 166.0], [162.528503, 170.0], [174.955994, 205.0], [191.056107, 264.0], [226.382904, 172.0], [240.071899, 189.0], [483.296692, 226.0], [500.181396, 243.0], [611.67572, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 588.2571 Da; putative annotation: N/A; putative formula: C31H40O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_RC10_01_8484:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346685", "EXTRACTSCAN": "25146", "SCANS": "25146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0920000000-9f27efd0f0d60a5739f2"}, "peaks": [[74.280899, 30.0], [89.023201, 52.0], [101.025497, 167.0], [101.062599, 82.0], [111.002403, 23.0], [113.024399, 170.0], [115.041901, 20.0], [115.075104, 97.0], [119.032501, 114.0], [125.024803, 41.0], [127.076897, 31.0], [135.014297, 45.0], [137.066895, 19.0], [143.0327, 77.0], [144.994995, 18.0], [145.047806, 24.0], [149.0439, 72.0], [159.029999, 25.0], [161.045303, 351.0], [162.042999, 28.0], [163.041107, 66.0], [164.631607, 22.0], [165.056503, 32.0], [173.083405, 19.0], [175.042206, 70.0], [177.057495, 26.0], [177.350693, 18.0], [178.898895, 42.0], [179.055206, 999.0], [179.692596, 28.0], [180.060104, 63.0], [189.003601, 18.0], [191.094193, 46.0], [203.094193, 22.0], [205.039001, 22.0], [217.052399, 33.0], [217.109406, 33.0], [221.067001, 425.0], [223.715195, 20.0], [262.073395, 35.0], [263.116089, 144.0], [281.0961, 50.0], [281.251404, 17.0], [305.097198, 24.0], [305.129486, 71.0], [309.041687, 21.0], [323.099915, 18.0], [341.105896, 81.0], [517.164001, 31.0], [518.251282, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-671,667 (delta mass: 444.2082 Da; putative annotation: N/A; putative formula: C24H32N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.426000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8294:scan:534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346686", "EXTRACTSCAN": "25147", "SCANS": "25147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0309100000-6a8654170c9886ff28fe"}, "peaks": [[107.047096, 23.0], [143.067993, 11.0], [151.039597, 167.0], [179.032104, 213.0], [180.042297, 110.0], [202.094894, 26.0], [249.0336, 12.0], [277.039612, 20.0], [282.999115, 10.0], [370.091187, 20.0], [371.182312, 23.0], [380.008392, 11.0], [386.209106, 20.0], [387.217896, 999.0], [388.222809, 132.0], [442.998688, 10.0], [443.172089, 45.0], [443.206085, 30.0], [445.220612, 13.0], [449.044098, 15.0], [467.219086, 12.0], [478.149109, 13.0], [490.010498, 13.0], [510.992096, 21.0], [690.316711, 16.0], [721.063904, 11.0], [793.076477, 21.0], [798.295715, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONIC ACID (delta mass: 131.04 Da; putative annotation: N/A; putative formula: C5H9NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:2922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346687", "EXTRACTSCAN": "25148", "SCANS": "25148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-1943000000-f67f7060b5bdd9bc733a"}, "peaks": [[56.048698, 22.0], [57.035301, 111.0], [59.016701, 191.0], [71.014801, 49.0], [83.015701, 27.0], [114.055901, 313.0], [115.040703, 141.0], [129.0224, 133.0], [148.043106, 374.0], [150.050903, 144.0], [158.046295, 442.0], [162.098495, 112.0], [163.061905, 187.0], [164.061295, 188.0], [167.0457, 170.0], [174.059601, 116.0], [177.044693, 78.0], [181.070908, 335.0], [182.074097, 158.0], [188.039398, 161.0], [206.049301, 999.0], [282.100586, 394.0], [326.091309, 979.0], [326.133392, 159.0], [326.149902, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine - 30.0 eV (delta mass: 145.0044 Da; putative annotation: N/A; putative formula: C3H4N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:2040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346688", "EXTRACTSCAN": "25149", "SCANS": "25149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-4920000000-c3963f5bbfd0b7f93bb7"}, "peaks": [[34.969398, 200.0], [41.995899, 171.0], [59.0145, 200.0], [61.985401, 200.0], [72.9916, 200.0], [78.033501, 171.0], [81.031303, 171.0], [82.029999, 400.0], [83.010399, 200.0], [85.027702, 171.0], [86.0233, 171.0], [87.004898, 400.0], [89.9701, 171.0], [93.033699, 171.0], [99.0084, 171.0], [101.0196, 200.0], [110.027397, 799.0], [111.018799, 999.0], [112.014702, 200.0], [113.026901, 200.0], [117.017899, 171.0], [118.228104, 171.0], [124.0373, 400.0], [125.023804, 200.0], [129.019897, 200.0], [132.006104, 171.0], [132.881104, 171.0], [138.061295, 171.0], [140.033295, 599.0], [143.036102, 171.0], [152.041397, 400.0], [153.030807, 200.0], [164.035507, 171.0], [164.963699, 171.0], [171.034805, 171.0], [182.048706, 171.0], [196.102997, 171.0], [200.054794, 799.0], [219.047195, 171.0], [231.046494, 171.0], [243.061096, 400.0], [249.168106, 171.0], [257.276886, 171.0], [298.803406, 171.0], [303.221497, 171.0], [325.0, 200.0], [327.263885, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 44.9116 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-15-ESIneg_01_30839:scan:598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346689", "EXTRACTSCAN": "25150", "SCANS": "25150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009e-9303000000-fad8d48585fb05ae4a78"}, "peaks": [[71.013397, 837.0], [73.028999, 313.0], [74.010201, 140.0], [74.989899, 368.0], [75.138397, 324.0], [75.899696, 156.0], [79.956802, 608.0], [89.025002, 999.0], [89.1511, 206.0], [95.952599, 899.0], [96.959503, 642.0], [114.027802, 290.0], [119.034302, 670.0], [135.974701, 206.0], [149.039505, 240.0], [179.0578, 374.0], [181.059006, 273.0], [190.015106, 251.0], [291.343597, 357.0], [319.885895, 195.0], [341.109802, 508.0], [341.917908, 156.0], [343.115997, 759.0], [346.756012, 201.0], [388.032501, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 538.3001 Da; putative annotation: N/A; putative formula: C36H43O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ1_neg_1:scan:2913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346690", "EXTRACTSCAN": "25151", "SCANS": "25151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-8941000000-60866cffa97677a94705"}, "peaks": [[59.012798, 636.0], [75.293198, 360.0], [89.023399, 669.0], [101.0233, 553.0], [119.035103, 368.0], [148.574005, 304.0], [177.867401, 287.0], [179.055603, 297.0], [221.425995, 999.0], [328.53241, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305076 Mitragynine (delta mass: 35.9719 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-4_neg:scan:7999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346691", "EXTRACTSCAN": "25152", "SCANS": "25152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0239100000-adfe2de935c191c0de56"}, "peaks": [[109.040901, 31.0], [112.043701, 10.0], [127.051804, 175.0], [130.090195, 22.0], [137.029099, 17.0], [140.071701, 23.0], [179.118393, 46.0], [180.099792, 39.0], [222.106094, 51.0], [222.124405, 11.0], [223.1026, 146.0], [223.117599, 69.0], [236.136093, 15.0], [237.128296, 15.0], [238.084793, 64.0], [271.066895, 12.0], [280.131012, 119.0], [280.165588, 33.0], [286.087097, 25.0], [290.151306, 33.0], [300.093109, 25.0], [301.102509, 17.0], [307.179993, 129.0], [351.15979, 101.0], [389.190887, 39.0], [395.915985, 19.0], [397.210999, 999.0], [397.244507, 29.0], [433.105408, 10.0], [433.153809, 20.0], [433.174408, 20.0], [433.194489, 61.0], [433.222595, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 371.1827 Da; putative annotation: N/A; putative formula: C24H25N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:7811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346692", "EXTRACTSCAN": "25153", "SCANS": "25153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w9c-0257960000-6dc6f1f366ab38b6fba3"}, "peaks": [[103.054001, 39.0], [127.051003, 109.0], [130.094101, 11.0], [135.661194, 34.0], [140.074203, 11.0], [147.046799, 23.0], [164.070404, 118.0], [164.081406, 37.0], [165.058197, 50.0], [180.107498, 39.0], [222.121094, 339.0], [223.109406, 145.0], [240.137299, 67.0], [241.123993, 15.0], [243.147797, 60.0], [255.118698, 31.0], [277.15921, 161.0], [287.127686, 16.0], [299.106201, 151.0], [343.138489, 72.0], [344.200989, 368.0], [388.186005, 949.0], [430.196198, 462.0], [460.210388, 673.0], [460.237305, 93.0], [472.218292, 189.0], [490.217194, 214.0], [532.228271, 89.0], [532.253418, 45.0], [550.24353, 999.0], [550.289673, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ETHYL 3-INDOLEACETIC ACID (delta mass: 56.8286 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.916000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346693", "EXTRACTSCAN": "25154", "SCANS": "25154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0950000000-cd37d23edd68cad83b2c"}, "peaks": [[102.948898, 26.0], [128.0354, 999.0], [130.087494, 583.0], [146.938293, 54.0], [179.119293, 24.0], [190.929596, 20.0], [197.130096, 89.0], [202.078903, 444.0], [203.082504, 67.0], [215.140396, 11.0], [223.109207, 133.0], [241.118698, 133.0], [259.112213, 11.0], [259.1297, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 140.021 Da; putative annotation: N/A; putative formula: C7H9O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346694", "EXTRACTSCAN": "25155", "SCANS": "25155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0950000000-bd5ba6f363a29d099fda"}, "peaks": [[119.049202, 993.0], [120.050102, 267.0], [146.034302, 294.0], [169.0625, 634.0], [183.042007, 494.0], [185.058395, 663.0], [240.038498, 377.0], [241.0439, 189.0], [241.064697, 378.0], [269.040497, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 487.4255 Da; putative annotation: N/A; putative formula: C29H53N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.597000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094477:A_castellanii_ves_T4_L_2_Neg_05Sep18_Brandi-WCSH7803:scan:2907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346695", "EXTRACTSCAN": "25156", "SCANS": "25156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0049060300-6632eb284e21a2874f40"}, "peaks": [[171.060394, 23.0], [193.063599, 22.0], [209.070999, 14.0], [247.119202, 22.0], [263.138611, 16.0], [265.152588, 21.0], [273.198486, 10.0], [281.178894, 14.0], [291.154297, 380.0], [293.229889, 31.0], [295.2854, 11.0], [309.153412, 999.0], [367.315887, 82.0], [368.328705, 68.0], [409.376495, 15.0], [461.324402, 19.0], [475.405914, 10.0], [492.399689, 12.0], [504.37439, 94.0], [520.398071, 19.0], [522.392517, 771.0], [676.488281, 57.0], [726.486023, 59.0], [727.575989, 43.0], [754.593628, 16.0], [755.524292, 11.0], [770.58551, 11.0], [795.616699, 25.0], [796.589905, 311.0], [813.608582, 42.0], [814.682007, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 120.0212 Da; putative annotation: Massbank: 3-hydroxybenzoic acid; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_98NEG:scan:2948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346696", "EXTRACTSCAN": "25157", "SCANS": "25157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-8900000000-7e5fe81184715f249f15"}, "peaks": [[52.1647, 108.0], [63.9659, 98.0], [71.014099, 170.0], [76.657799, 105.0], [79.087601, 130.0], [81.6082, 103.0], [83.954903, 106.0], [85.029999, 583.0], [86.910797, 156.0], [88.709999, 109.0], [90.177696, 116.0], [93.035103, 612.0], [95.014397, 318.0], [95.487198, 103.0], [98.511101, 154.0], [99.009003, 127.0], [101.025101, 134.0], [113.025299, 865.0], [116.9291, 316.0], [137.025497, 999.0], [155.374207, 115.0], [172.992294, 480.0], [179.912704, 109.0], [193.036697, 412.0], [257.054504, 115.0], [263.107788, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 164.0475 Da; putative annotation: p-Hydroxyphenyllactic acid; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3B_neg:scan:1171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346697", "EXTRACTSCAN": "25158", "SCANS": "25158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3911000000-323dac6bbe8dc7be6414"}, "peaks": [[57.033501, 133.0], [59.012798, 253.0], [71.012901, 72.0], [72.992104, 111.0], [73.028603, 155.0], [83.049202, 107.0], [85.028397, 194.0], [87.007797, 159.0], [87.043999, 117.0], [93.0336, 99.0], [97.028503, 90.0], [97.064903, 82.0], [99.044098, 108.0], [109.065201, 85.0], [111.044296, 118.0], [113.023399, 101.0], [113.059799, 89.0], [115.039001, 89.0], [119.049202, 867.0], [120.052299, 85.0], [121.064903, 80.0], [123.044197, 84.0], [123.080803, 96.0], [125.059799, 131.0], [134.036301, 139.0], [135.080902, 77.0], [137.060104, 103.0], [139.075897, 83.0], [151.075897, 89.0], [153.0914, 80.0], [162.838394, 93.0], [163.039307, 999.0], [164.042694, 98.0], [164.835297, 423.0], [165.091507, 86.0], [168.065201, 71.0], [177.128098, 113.0], [179.106995, 75.0], [212.128906, 80.0], [221.117798, 125.0], [239.106705, 93.0], [239.130707, 91.0], [265.108612, 90.0], [265.144012, 122.0], [283.097687, 146.0], [283.15509, 97.0], [327.088806, 88.0], [327.106506, 126.0], [327.144714, 294.0], [327.182312, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1062.5286 Da; putative annotation: N/A; putative formula: C54H70N12O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1241.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C4_GC4_01_3307:scan:414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346698", "EXTRACTSCAN": "25159", "SCANS": "25159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0900010000-80dde4520f4095ba2d2a"}, "peaks": [[85.030502, 31.0], [87.006599, 38.0], [87.053703, 32.0], [89.026398, 49.0], [95.014603, 54.0], [101.022697, 82.0], [104.499397, 18.0], [111.0112, 44.0], [113.024803, 460.0], [119.036598, 55.0], [125.026703, 56.0], [141.026199, 36.0], [143.033203, 99.0], [149.045197, 28.0], [155.037094, 21.0], [161.046494, 299.0], [179.035095, 29.0], [180.063507, 27.0], [195.066605, 21.0], [203.059402, 51.0], [215.058105, 26.0], [241.073807, 23.0], [293.099701, 68.0], [377.099915, 25.0], [419.131287, 21.0], [455.157104, 22.0], [511.332886, 34.0], [557.138489, 23.0], [560.807983, 15.0], [577.376221, 453.0], [578.385071, 74.0], [617.199707, 15.0], [655.316223, 26.0], [671.394226, 18.0], [673.398926, 42.0], [739.431519, 17.0], [740.416321, 21.0], [901.484985, 165.0], [902.464172, 26.0], [1033.506958, 19.0], [1034.47998, 31.0], [1075.501831, 18.0], [1168.995117, 16.0], [1192.632202, 24.0], [1193.559082, 71.0], [1194.539673, 55.0], [1194.652954, 37.0], [1195.587646, 999.0], [1196.584351, 367.0], [1197.585693, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 94.0414 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_09-02:scan:261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346699", "EXTRACTSCAN": "25160", "SCANS": "25160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mr-5920000000-230a0c8ecb1a26884268"}, "peaks": [[59.013199, 342.0], [71.013199, 177.0], [72.992599, 150.0], [73.028999, 113.0], [75.008301, 83.0], [83.049896, 91.0], [85.029099, 147.0], [87.0084, 332.0], [88.040001, 127.0], [89.024101, 209.0], [93.034302, 144.0], [95.049896, 90.0], [96.969299, 310.0], [97.029297, 112.0], [99.044998, 125.0], [101.0243, 86.0], [109.029503, 110.0], [110.024696, 83.0], [111.045097, 281.0], [113.024399, 133.0], [113.035599, 93.0], [114.055901, 531.0], [116.071602, 133.0], [121.065697, 94.0], [123.044998, 95.0], [125.024597, 106.0], [126.055901, 212.0], [127.039902, 140.0], [128.035294, 108.0], [137.060806, 91.0], [139.039902, 267.0], [141.103607, 103.0], [151.0401, 115.0], [155.035202, 79.0], [155.082596, 99.0], [156.066803, 108.0], [157.014297, 129.0], [157.0504, 86.0], [165.055801, 108.0], [167.071396, 123.0], [169.061707, 546.0], [173.045593, 111.0], [181.050598, 93.0], [183.066605, 106.0], [187.108795, 87.0], [197.0457, 107.0], [209.081802, 102.0], [211.061295, 84.0], [227.140793, 115.0], [271.082092, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 147.0692 Da; putative annotation: N/A; putative formula: C9H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346700", "EXTRACTSCAN": "25161", "SCANS": "25161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-3950000000-854e62b9026216dbaa95"}, "peaks": [[52.884499, 57.0], [59.012798, 297.0], [71.013, 342.0], [71.290001, 60.0], [72.008102, 257.0], [72.991997, 169.0], [73.484299, 59.0], [86.0243, 97.0], [86.030602, 63.0], [87.279999, 70.0], [88.039597, 106.0], [93.033501, 345.0], [95.048897, 98.0], [100.040001, 80.0], [114.018898, 504.0], [115.002502, 525.0], [123.044502, 357.0], [125.059998, 212.0], [128.033997, 166.0], [129.649796, 57.0], [130.086197, 116.0], [130.642899, 65.0], [146.059799, 494.0], [147.044495, 80.0], [149.023499, 73.0], [151.0401, 191.0], [156.119995, 66.0], [164.070801, 710.0], [164.108002, 68.0], [165.054993, 535.0], [174.089706, 75.0], [176.071503, 85.0], [178.123306, 255.0], [180.106094, 74.0], [192.066193, 91.0], [192.102493, 85.0], [206.082306, 179.0], [208.062302, 104.0], [218.081696, 173.0], [218.118301, 110.0], [220.061401, 398.0], [220.882706, 113.0], [236.093796, 348.0], [236.129196, 154.0], [280.083191, 999.0], [280.119385, 539.0], [280.166595, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 120.042 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:5559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346701", "EXTRACTSCAN": "25162", "SCANS": "25162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-4269800000-7253c92e305c869dc913"}, "peaks": [[50.609699, 16.0], [51.465302, 15.0], [51.4673, 61.0], [53.694, 17.0], [54.9501, 15.0], [61.044399, 17.0], [62.859001, 16.0], [63.059101, 15.0], [64.3554, 15.0], [70.659302, 38.0], [71.012398, 17.0], [78.957703, 219.0], [96.778, 21.0], [98.795197, 15.0], [105.032402, 17.0], [124.014297, 25.0], [145.027206, 19.0], [152.994797, 106.0], [161.021805, 18.0], [173.058899, 25.0], [175.037903, 46.0], [189.016998, 61.0], [189.053604, 21.0], [201.526093, 17.0], [214.145096, 22.0], [217.049896, 182.0], [217.084702, 33.0], [229.049698, 253.0], [257.078186, 24.0], [259.093811, 18.0], [260.103485, 66.0], [271.095703, 67.0], [272.103485, 41.0], [292.092499, 44.0], [313.143585, 24.0], [315.160187, 290.0], [325.142487, 40.0], [343.154694, 693.0], [355.153015, 30.0], [391.188385, 23.0], [419.236694, 33.0], [463.193787, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 45.119 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MERSRFP_7HRS_A_LIPID_035_NEG_24Mar16_Legolas_Mclass:scan:4116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346702", "EXTRACTSCAN": "25163", "SCANS": "25163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pxr-0920000000-eaa0eddc1206e2c15ad0"}, "peaks": [[126.016998, 661.0], [151.128204, 359.0], [154.1026, 337.0], [165.278198, 440.0], [169.137802, 339.0], [182.080902, 498.0], [199.198105, 435.0], [209.201004, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 14.0321 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346703", "EXTRACTSCAN": "25164", "SCANS": "25164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-9410000000-e21fe8df5ff25461f7be"}, "peaks": [[59.012699, 455.0], [71.012901, 363.0], [72.991898, 668.0], [73.028503, 999.0], [75.007698, 311.0], [80.964104, 294.0], [83.344803, 225.0], [85.028297, 301.0], [87.007797, 605.0], [95.048897, 271.0], [97.028603, 356.0], [99.044296, 483.0], [101.0233, 469.0], [109.029297, 340.0], [111.043999, 381.0], [113.024002, 239.0], [125.023804, 268.0], [129.017303, 308.0], [136.662201, 248.0], [141.055496, 340.0], [225.814896, 387.0], [225.8367, 451.0], [303.160614, 249.0], [330.068604, 251.0], [469.150909, 258.0], [501.191498, 520.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 168.079 Da; putative annotation: N/A; putative formula: C9H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346704", "EXTRACTSCAN": "25165", "SCANS": "25165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7955000000-5b554f0f07a6ffbbc1fe"}, "peaks": [[57.0336, 262.0], [59.012901, 636.0], [71.012703, 377.0], [72.992104, 282.0], [73.028503, 338.0], [80.964203, 546.0], [81.033401, 268.0], [85.028801, 538.0], [87.0075, 293.0], [95.049103, 351.0], [97.028297, 431.0], [99.007896, 341.0], [99.044098, 517.0], [107.049698, 289.0], [109.028702, 274.0], [111.044296, 664.0], [113.023903, 297.0], [115.039299, 284.0], [121.065201, 252.0], [123.044502, 497.0], [125.023804, 227.0], [125.060303, 366.0], [135.044601, 228.0], [137.060196, 450.0], [138.054993, 307.0], [139.075699, 254.0], [153.054398, 297.0], [163.076004, 246.0], [165.054993, 309.0], [167.071198, 235.0], [175.076401, 258.0], [177.055405, 251.0], [193.052399, 235.0], [205.049805, 257.0], [205.087494, 370.0], [220.056503, 674.0], [243.101395, 227.0], [257.080811, 227.0], [259.099213, 290.0], [261.115295, 322.0], [269.119507, 334.0], [287.096313, 255.0], [287.1315, 431.0], [295.133392, 231.0], [331.119598, 296.0], [331.158386, 375.0], [349.05249, 412.0], [349.095703, 999.0], [349.131012, 909.0], [349.167786, 601.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 373.0771 Da; putative annotation: N/A; putative formula: C14H11N7O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346705", "EXTRACTSCAN": "25166", "SCANS": "25166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-2920000000-9a0ae913e028b6887d0f"}, "peaks": [[71.012398, 51.0], [83.012299, 49.0], [89.023003, 367.0], [96.958603, 98.0], [100.039101, 259.0], [101.023003, 643.0], [109.028, 39.0], [119.033699, 999.0], [125.754601, 22.0], [140.033493, 31.0], [142.050003, 149.0], [154.049896, 100.0], [166.049194, 32.0], [184.061798, 57.0], [202.071106, 52.0], [218.422394, 34.0], [220.081894, 485.0], [296.117889, 27.0], [304.10321, 33.0], [345.131714, 112.0], [358.6185, 25.0], [436.012299, 27.0], [493.296387, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 178.0487 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097047_n:scan:1081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346706", "EXTRACTSCAN": "25167", "SCANS": "25167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-5809200000-06130c5d59a3ffff807e"}, "peaks": [[53.492599, 20.0], [57.227798, 19.0], [59.009602, 22.0], [59.012402, 341.0], [62.790798, 23.0], [63.166599, 20.0], [71.012299, 213.0], [75.448502, 21.0], [77.683998, 26.0], [79.736298, 23.0], [85.028, 80.0], [89.023102, 236.0], [91.558403, 23.0], [94.4254, 20.0], [99.080002, 23.0], [101.0233, 42.0], [104.709702, 27.0], [109.028297, 48.0], [113.023102, 36.0], [121.027702, 40.0], [122.023598, 55.0], [127.882599, 24.0], [130.729004, 24.0], [131.033798, 26.0], [145.085907, 235.0], [151.038895, 53.0], [153.055099, 52.0], [165.054993, 68.0], [177.054703, 122.0], [180.042297, 125.0], [182.021698, 38.0], [187.074905, 31.0], [195.065399, 530.0], [197.044403, 180.0], [209.080994, 46.0], [295.097504, 34.0], [312.101288, 72.0], [326.066986, 31.0], [326.114594, 44.0], [327.122314, 161.0], [341.090302, 115.0], [341.13739, 150.0], [344.126801, 202.0], [357.137299, 53.0], [359.150299, 999.0], [387.147003, 30.0], [463.9216, 27.0], [491.192993, 590.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 128.0837 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:8318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346707", "EXTRACTSCAN": "25168", "SCANS": "25168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-4954000000-835047ea3fd0d6a06c89"}, "peaks": [[52.148499, 31.0], [57.430401, 34.0], [57.4328, 31.0], [57.828098, 29.0], [58.417801, 29.0], [59.013302, 316.0], [63.327999, 34.0], [71.013298, 197.0], [74.309601, 29.0], [78.258003, 31.0], [86.591698, 42.0], [87.008598, 41.0], [89.024101, 433.0], [99.081497, 74.0], [101.0243, 261.0], [101.0606, 80.0], [110.6632, 38.0], [112.865097, 38.0], [113.024399, 136.0], [114.736504, 40.0], [114.893097, 34.0], [115.076103, 42.0], [119.034897, 193.0], [129.315903, 40.0], [132.082001, 123.0], [139.529297, 39.0], [145.087006, 776.0], [146.090302, 76.0], [147.045395, 58.0], [160.076797, 171.0], [161.024399, 103.0], [161.080505, 41.0], [163.003494, 53.0], [171.428207, 44.0], [175.0401, 89.0], [184.695099, 37.0], [193.014496, 78.0], [219.029694, 492.0], [220.033295, 134.0], [233.009201, 154.0], [235.025406, 51.0], [236.093307, 42.0], [259.996307, 190.0], [263.019409, 240.0], [265.035797, 166.0], [307.009796, 120.0], [307.029694, 38.0], [307.046112, 227.0], [307.139709, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 3.4605 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S096:scan:2608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346708", "EXTRACTSCAN": "25169", "SCANS": "25169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0987000000-56f82b3c28cc56277c68"}, "peaks": [[124.003403, 36.0], [126.8993, 73.0], [126.907402, 144.0], [138.975494, 76.0], [145.105896, 78.0], [165.041306, 83.0], [179.055496, 86.0], [180.982407, 43.0], [191.051804, 199.0], [195.046906, 739.0], [198.993301, 272.0], [208.017899, 93.0], [219.006805, 143.0], [236.865005, 148.0], [237.022797, 348.0], [242.017807, 50.0], [246.007294, 355.0], [297.054413, 167.0], [298.081604, 279.0], [299.097198, 112.0], [300.041504, 999.0], [300.074097, 168.0], [300.745087, 56.0], [302.84549, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 396.164 Da; putative annotation: N/A; putative formula: C17H32O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T3_neg_2:scan:638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346709", "EXTRACTSCAN": "25170", "SCANS": "25170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9733100000-d567ecad5e0c74a6b9a3"}, "peaks": [[55.018002, 341.0], [71.012802, 479.0], [73.028603, 594.0], [83.012901, 769.0], [85.028503, 463.0], [87.044502, 258.0], [90.942902, 176.0], [97.028503, 261.0], [101.023201, 306.0], [113.023697, 237.0], [117.055099, 491.0], [126.903999, 206.0], [145.049698, 295.0], [157.050201, 528.0], [159.065994, 687.0], [218.922607, 999.0], [260.772888, 174.0], [279.071411, 167.0], [322.748901, 172.0], [335.136993, 599.0], [337.313293, 201.0], [362.176514, 180.0], [454.687195, 199.0], [455.019012, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 40.0226 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346710", "EXTRACTSCAN": "25171", "SCANS": "25171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9748000000-429b4401d63f82c99e58"}, "peaks": [[57.033501, 205.0], [59.012798, 472.0], [71.012802, 286.0], [72.992104, 328.0], [73.028503, 197.0], [75.007698, 155.0], [80.964203, 295.0], [83.049301, 139.0], [85.028297, 216.0], [86.023598, 185.0], [87.007698, 418.0], [97.028503, 183.0], [99.007797, 141.0], [99.044296, 187.0], [101.023499, 208.0], [103.0793, 147.0], [111.044197, 190.0], [112.039497, 233.0], [113.023499, 267.0], [123.044197, 167.0], [124.039597, 182.0], [125.023598, 138.0], [125.059898, 168.0], [127.0392, 285.0], [138.055298, 168.0], [161.096497, 140.0], [163.111801, 174.0], [187.112305, 189.0], [189.091904, 151.0], [192.066696, 155.0], [205.123306, 230.0], [210.451401, 148.0], [210.462708, 184.0], [217.087097, 162.0], [231.102493, 186.0], [231.139206, 139.0], [232.097504, 148.0], [233.118607, 160.0], [248.129303, 136.0], [249.113403, 201.0], [293.139709, 160.0], [319.082397, 147.0], [337.092285, 211.0], [337.130402, 298.0], [380.073914, 135.0], [380.102295, 433.0], [380.137695, 190.0], [381.081787, 752.0], [381.120697, 999.0], [381.157806, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 346.1439 Da; putative annotation: N/A; putative formula: C20H28O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:3515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346711", "EXTRACTSCAN": "25172", "SCANS": "25172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9320010000-c6c1939f9e7460a5dd87"}, "peaks": [[55.0177, 294.0], [56.312199, 289.0], [57.033501, 347.0], [59.012798, 738.0], [61.2999, 203.0], [64.051498, 222.0], [64.112801, 252.0], [70.466904, 227.0], [71.013, 301.0], [72.357201, 230.0], [72.991997, 429.0], [73.028503, 999.0], [74.470299, 325.0], [80.915901, 268.0], [82.515701, 246.0], [83.012703, 296.0], [87.007797, 249.0], [87.044098, 262.0], [88.318298, 285.0], [95.049202, 280.0], [97.028603, 305.0], [99.007797, 343.0], [109.028297, 247.0], [113.0233, 388.0], [113.060204, 400.0], [125.023399, 253.0], [125.060204, 368.0], [127.039101, 244.0], [128.430695, 264.0], [129.1754, 235.0], [145.052002, 239.0], [169.571198, 241.0], [209.439102, 307.0], [209.452499, 648.0], [209.652405, 447.0], [243.996704, 294.0], [271.096802, 281.0], [297.94281, 259.0], [340.130798, 269.0], [355.689087, 244.0], [395.049988, 245.0], [445.527405, 261.0], [507.226501, 324.0], [509.165497, 422.0], [509.202301, 617.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 152.0475 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_078:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346712", "EXTRACTSCAN": "25173", "SCANS": "25173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9810000000-7da4e992960959e93868"}, "peaks": [[54.2612, 325.0], [57.0336, 999.0], [59.012699, 940.0], [67.551697, 283.0], [69.033203, 407.0], [70.801498, 336.0], [71.012703, 412.0], [72.992302, 872.0], [73.028702, 566.0], [87.007202, 950.0], [109.065102, 360.0], [111.044296, 539.0], [113.022301, 466.0], [115.039299, 383.0], [121.064697, 432.0], [135.080307, 898.0], [151.037994, 414.0], [151.074493, 408.0], [161.097, 839.0], [163.076797, 395.0], [179.105392, 728.0], [227.937897, 385.0], [271.746094, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 323.9439 Da; putative annotation: N/A; putative formula: C10H12O2S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_C18neg:scan:3651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346713", "EXTRACTSCAN": "25174", "SCANS": "25174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kl-6900000000-9e200daf530e2b4dccf7"}, "peaks": [[57.033298, 99.0], [59.0126, 500.0], [71.012497, 420.0], [72.991798, 212.0], [73.028099, 72.0], [75.007401, 318.0], [79.956001, 127.0], [85.028099, 704.0], [87.007401, 223.0], [89.022903, 162.0], [93.033302, 67.0], [95.012497, 191.0], [96.958702, 168.0], [97.028, 63.0], [99.007401, 278.0], [103.002197, 112.0], [113.023003, 999.0], [114.026703, 57.0], [115.002296, 93.0], [117.017899, 120.0], [118.964699, 118.0], [125.0233, 74.0], [129.018295, 76.0], [131.034607, 58.0], [132.044296, 104.0], [134.035995, 161.0], [135.0439, 157.0], [137.023407, 60.0], [139.039001, 84.0], [146.960205, 89.0], [149.059692, 80.0], [161.023697, 80.0], [163.039093, 55.0], [165.054596, 66.0], [168.981003, 58.0], [173.0448, 256.0], [174.955505, 114.0], [175.024094, 179.0], [178.026199, 123.0], [179.034103, 159.0], [181.050095, 108.0], [191.055298, 377.0], [193.034698, 73.0], [193.050003, 773.0], [194.054504, 81.0], [196.976395, 76.0], [212.001907, 305.0], [264.995514, 63.0], [367.104889, 63.0], [369.083191, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 96.0187 Da; putative annotation: N/A; putative formula: CN6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-TxCtrl-2-425_IR02_074:scan:3807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346714", "EXTRACTSCAN": "25175", "SCANS": "25175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-5409200000-5b1edd7ef3b2cee68a7d"}, "peaks": [[52.015202, 30.0], [53.3918, 28.0], [53.794701, 32.0], [58.341, 30.0], [58.507702, 28.0], [60.5145, 33.0], [68.208, 35.0], [71.013496, 233.0], [75.957298, 33.0], [85.029297, 86.0], [87.7276, 32.0], [88.233704, 31.0], [89.0243, 227.0], [93.907402, 34.0], [101.0243, 77.0], [113.024597, 300.0], [116.741302, 31.0], [118.752098, 32.0], [129.748993, 31.0], [143.034805, 66.0], [153.0168, 45.0], [161.0457, 153.0], [165.017303, 54.0], [193.072205, 49.0], [250.467804, 36.0], [314.487396, 34.0], [334.964508, 41.0], [355.124298, 999.0], [377.106812, 524.0], [409.792297, 42.0], [421.09729, 118.0], [437.127686, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 63.9583 Da; putative annotation: N/A; putative formula: O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0050_MX746106_negBA_40-040:scan:748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346715", "EXTRACTSCAN": "25176", "SCANS": "25176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w30-5910000000-d67d68b9da0bf88006cb"}, "peaks": [[73.025299, 95.0], [79.958603, 99.0], [80.962402, 999.0], [85.0298, 280.0], [101.024597, 556.0], [106.978699, 57.0], [113.0224, 441.0], [131.030396, 253.0], [152.984207, 855.0], [182.977203, 75.0], [213.002594, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 164.9595 Da; putative annotation: N/A; putative formula: H-1N5O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA2_HILICneg:scan:4551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346716", "EXTRACTSCAN": "25177", "SCANS": "25177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044r-8921000000-3d00ed571e7ce14fe670"}, "peaks": [[57.0331, 85.0], [59.012501, 475.0], [61.987, 382.0], [71.012398, 363.0], [72.991699, 166.0], [75.007401, 264.0], [78.957603, 580.0], [83.012299, 54.0], [85.028099, 648.0], [87.007301, 201.0], [89.023003, 148.0], [94.028603, 52.0], [95.012497, 178.0], [96.968102, 56.0], [99.007301, 267.0], [101.023102, 63.0], [103.002296, 63.0], [108.044098, 61.0], [113.023201, 581.0], [115.002296, 72.0], [117.018204, 91.0], [123.0439, 190.0], [124.039101, 129.0], [125.059502, 58.0], [129.018097, 60.0], [136.075607, 76.0], [137.059494, 76.0], [138.021805, 115.0], [138.055405, 97.0], [149.024094, 96.0], [151.039001, 69.0], [152.994705, 186.0], [161.023407, 319.0], [165.041, 999.0], [165.054596, 64.0], [167.033905, 199.0], [167.070602, 57.0], [171.005402, 215.0], [175.023895, 70.0], [214.912903, 127.0], [216.988907, 54.0], [232.925003, 143.0], [254.906601, 331.0], [274.881104, 314.0], [275.880493, 54.0], [288.883514, 52.0], [292.891998, 72.0], [314.872803, 206.0], [319.191711, 113.0], [322.068604, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 27.0209 Da; putative annotation: N/A; putative formula: HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083533:OMICS_MHAE001_MOCK_0HRS_5_Lipid_011_NEG_14May17_Polaroid_HSST-T3-A923:scan:24", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346717", "EXTRACTSCAN": "25178", "SCANS": "25178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-d19e7b1423d47c6fd5ff"}, "peaks": [[131.049103, 428.0], [144.917603, 291.0], [145.785797, 326.0], [176.078705, 999.0], [185.106705, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 81.9227 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:5364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346718", "EXTRACTSCAN": "25179", "SCANS": "25179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl0-8963000000-422f7749eed3757b2c58"}, "peaks": [[44.995899, 71.0], [59.008598, 61.0], [71.010597, 212.0], [73.029701, 71.0], [78.913399, 71.0], [80.912201, 999.0], [81.031097, 61.0], [85.0224, 71.0], [87.004799, 61.0], [88.391998, 61.0], [89.020699, 71.0], [93.041901, 61.0], [97.025803, 142.0], [100.071297, 61.0], [101.021103, 212.0], [109.024696, 61.0], [110.994003, 61.0], [113.0243, 71.0], [115.033798, 71.0], [119.035301, 142.0], [125.003998, 71.0], [137.063293, 61.0], [140.001007, 61.0], [141.015503, 142.0], [143.028702, 283.0], [153.007706, 71.0], [155.030899, 71.0], [161.039398, 283.0], [165.005005, 71.0], [179.053696, 142.0], [195.004593, 71.0], [198.947495, 71.0], [201.030396, 71.0], [203.048004, 61.0], [221.059692, 979.0], [243.046906, 212.0], [256.0401, 61.0], [258.928894, 61.0], [281.044586, 61.0], [290.092896, 61.0], [301.020599, 61.0], [303.069794, 408.0], [317.173615, 71.0], [339.193512, 61.0], [345.016113, 61.0], [361.094391, 61.0], [363.148407, 61.0], [373.068298, 61.0], [405.071289, 71.0], [423.347412, 71.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 554.2903 Da; putative annotation: N/A; putative formula: C34H42N4O-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC146:scan:636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346719", "EXTRACTSCAN": "25180", "SCANS": "25180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-3904000100-750b3e42fe332601e6c2"}, "peaks": [[50.941601, 44.0], [51.969002, 44.0], [55.532501, 45.0], [59.012501, 193.0], [60.541698, 43.0], [68.994202, 60.0], [69.158401, 40.0], [71.012398, 97.0], [71.148903, 41.0], [75.007301, 82.0], [85.028198, 312.0], [85.825996, 48.0], [87.007599, 75.0], [91.902802, 75.0], [91.9076, 69.0], [95.012604, 78.0], [99.007103, 111.0], [100.938904, 54.0], [103.002296, 70.0], [105.076202, 50.0], [112.983803, 223.0], [113.023102, 580.0], [115.919296, 429.0], [127.433601, 53.0], [130.561295, 53.0], [134.8936, 202.0], [136.587006, 57.0], [147.540298, 50.0], [158.975098, 327.0], [163.111694, 83.0], [175.024307, 215.0], [177.127594, 885.0], [178.131104, 112.0], [191.1483, 50.0], [254.973602, 56.0], [269.264404, 51.0], [353.119202, 71.0], [353.160492, 999.0], [354.163513, 451.0], [355.165497, 75.0], [430.86441, 53.0], [541.286377, 49.0], [649.722412, 59.0], [729.311279, 560.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 147.032 Da; putative annotation: N/A; putative formula: C8H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:2019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346720", "EXTRACTSCAN": "25181", "SCANS": "25181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imj-0960000000-57772b21ba95b3fb868e"}, "peaks": [[85.028, 202.0], [88.986504, 49.0], [89.023003, 47.0], [93.033096, 51.0], [94.028503, 63.0], [107.048798, 67.0], [108.044098, 209.0], [115.038696, 99.0], [119.048897, 122.0], [120.044197, 160.0], [121.028198, 48.0], [124.039101, 275.0], [134.059799, 380.0], [135.043793, 95.0], [136.0392, 365.0], [137.023193, 61.0], [147.044006, 93.0], [150.054901, 213.0], [160.039307, 237.0], [161.0233, 41.0], [162.018707, 47.0], [162.054901, 999.0], [163.038895, 58.0], [164.034103, 405.0], [164.070496, 54.0], [174.055099, 70.0], [176.070801, 260.0], [178.050003, 880.0], [186.055496, 57.0], [188.034302, 72.0], [190.050095, 236.0], [192.065704, 146.0], [202.0495, 46.0], [204.065903, 773.0], [205.050095, 111.0], [206.045105, 650.0], [208.061005, 223.0], [218.045105, 146.0], [218.080795, 42.0], [220.061203, 275.0], [232.061005, 195.0], [234.076599, 59.0], [236.055206, 96.0], [238.071701, 42.0], [248.056198, 876.0], [250.070908, 100.0], [260.056396, 81.0], [264.086609, 58.0], [278.066498, 395.0], [310.093506, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 92.041 Da; putative annotation: N/A; putative formula: C5H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_C11:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346721", "EXTRACTSCAN": "25182", "SCANS": "25182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-9410000000-b2abd2e557324f3afd8a"}, "peaks": [[55.982498, 276.0], [58.130699, 269.0], [59.0131, 999.0], [71.0131, 507.0], [74.796501, 248.0], [75.176003, 278.0], [85.007401, 361.0], [89.0242, 674.0], [89.324303, 328.0], [91.041, 261.0], [101.024498, 386.0], [121.689301, 370.0], [166.026901, 341.0], [181.051407, 543.0], [183.482697, 340.0], [221.694504, 307.0], [233.121399, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 90.0471 Da; putative annotation: N/A; putative formula: C7H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346722", "EXTRACTSCAN": "25183", "SCANS": "25183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9412000000-af566d4f7de3c35ea8c7"}, "peaks": [[54.054199, 259.0], [57.033501, 586.0], [59.012901, 859.0], [61.466599, 294.0], [71.012703, 616.0], [72.992104, 453.0], [73.028503, 761.0], [83.048698, 409.0], [85.028397, 556.0], [87.007797, 823.0], [87.044296, 440.0], [99.008102, 322.0], [99.044296, 495.0], [107.048897, 275.0], [109.064697, 313.0], [113.059898, 509.0], [125.0597, 606.0], [125.095398, 315.0], [129.055603, 289.0], [135.978897, 412.0], [139.075806, 501.0], [191.035599, 379.0], [224.030807, 702.0], [229.9422, 321.0], [301.094391, 636.0], [301.129608, 999.0], [301.164307, 489.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 78.0352 Da; putative annotation: N/A; putative formula: C3H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:12276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346723", "EXTRACTSCAN": "25184", "SCANS": "25184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-0749600000-e62367220fc61e29999e"}, "peaks": [[79.957603, 101.0], [80.967499, 20.0], [119.985397, 25.0], [156.957504, 21.0], [171.097595, 15.0], [175.082199, 105.0], [185.114807, 31.0], [191.074707, 867.0], [201.115402, 72.0], [213.0569, 33.0], [245.137802, 18.0], [252.686096, 18.0], [277.216614, 127.0], [293.211792, 232.0], [295.223602, 73.0], [295.238708, 58.0], [357.174011, 262.0], [375.186401, 999.0], [397.169586, 11.0], [435.085785, 35.0], [435.213409, 934.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Nitro-2,4-quinolinediol (delta mass: 92.0148 Da; putative annotation: N/A; putative formula: H4N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:ResuspMix1_neg_3restart:scan:261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346724", "EXTRACTSCAN": "25185", "SCANS": "25185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-bea7e5f46e115626031b"}, "peaks": [[55.205002, 16.0], [65.735397, 16.0], [89.888, 15.0], [90.289902, 14.0], [116.158302, 14.0], [120.860603, 13.0], [146.752106, 14.0], [147.470398, 15.0], [179.031906, 50.0], [182.953903, 27.0], [189.0336, 51.0], [205.028793, 999.0], [207.026306, 78.0], [207.044403, 341.0], [224.861099, 18.0], [233.024307, 44.0], [235.0215, 27.0], [251.035095, 311.0], [251.960602, 18.0], [252.964203, 17.0], [253.033997, 40.0], [269.045502, 285.0], [270.8479, 17.0], [284.827209, 22.0], [297.15271, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 454.1489 Da; putative annotation: N/A; putative formula: C22H22N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "994.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF7-07232018-3:scan:439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346725", "EXTRACTSCAN": "25186", "SCANS": "25186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0025291112-29c5bb3baaae414e90a8"}, "peaks": [[134.0354, 54.0], [150.492798, 54.0], [208.045593, 54.0], [210.994202, 54.0], [272.0979, 54.0], [272.953186, 54.0], [273.950012, 54.0], [276.897308, 54.0], [305.67569, 54.0], [312.792908, 54.0], [328.052399, 282.0], [329.06311, 54.0], [332.11499, 54.0], [346.047791, 109.0], [346.765106, 54.0], [355.257599, 54.0], [365.929291, 54.0], [374.406006, 54.0], [375.472107, 54.0], [408.016602, 109.0], [412.990509, 54.0], [426.01889, 54.0], [433.716614, 54.0], [434.637299, 54.0], [443.96051, 54.0], [463.675598, 54.0], [518.266785, 54.0], [522.040283, 54.0], [540.062378, 999.0], [541.056885, 163.0], [542.04248, 54.0], [543.081482, 54.0], [662.053772, 54.0], [662.155518, 54.0], [663.100281, 54.0], [666.747925, 54.0], [695.755493, 54.0], [734.978516, 54.0], [753.591797, 54.0], [776.421326, 54.0], [848.783081, 54.0], [852.884521, 54.0], [872.004578, 54.0], [932.606018, 54.0], [933.101929, 54.0], [933.593628, 54.0], [993.640381, 54.0], [994.130005, 54.0], [994.241272, 54.0], [994.682007, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 69.9942 Da; putative annotation: N/A; putative formula: C5H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346726", "EXTRACTSCAN": "25187", "SCANS": "25187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9540100000-1e2888bb53264d51d337"}, "peaks": [[50.112701, 123.0], [51.536301, 134.0], [55.3736, 142.0], [59.012402, 600.0], [59.5653, 123.0], [60.9412, 135.0], [64.7118, 136.0], [71.012497, 376.0], [72.981003, 164.0], [75.007401, 182.0], [75.099403, 171.0], [85.028099, 549.0], [87.007202, 298.0], [89.023102, 205.0], [95.012497, 167.0], [99.007401, 162.0], [113.023102, 713.0], [130.114899, 166.0], [135.045395, 164.0], [136.618301, 160.0], [145.522903, 169.0], [151.558304, 171.0], [161.231705, 148.0], [180.770493, 145.0], [196.634003, 166.0], [199.075302, 429.0], [228.041199, 291.0], [243.066101, 354.0], [261.076904, 999.0], [371.931091, 184.0], [437.10791, 378.0], [437.164612, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 58.013 Da; putative annotation: N/A; putative formula: CH2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P20_C12_30844_12_G3_Neg_yes:scan:1897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346727", "EXTRACTSCAN": "25188", "SCANS": "25188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rb-9525000000-ecb7370bd2056db302aa"}, "peaks": [[57.034199, 18.0], [59.013599, 188.0], [68.995499, 49.0], [69.034599, 16.0], [71.013802, 221.0], [72.992996, 142.0], [73.029404, 58.0], [75.008698, 607.0], [85.029404, 299.0], [87.008698, 279.0], [89.0243, 101.0], [92.928902, 12.0], [95.014, 75.0], [97.029404, 36.0], [99.008797, 113.0], [101.0242, 53.0], [103.003601, 45.0], [111.008797, 16.0], [111.045303, 31.0], [112.016403, 17.0], [112.985603, 158.0], [113.024399, 526.0], [115.003601, 47.0], [116.010902, 13.0], [117.019302, 56.0], [129.019302, 48.0], [131.034698, 15.0], [148.918793, 12.0], [157.014206, 17.0], [172.976395, 16.0], [175.024902, 41.0], [193.035202, 143.0], [194.923599, 12.0], [203.082199, 44.0], [212.069107, 40.0], [218.983505, 61.0], [223.053604, 121.0], [225.064606, 34.0], [231.114197, 60.0], [251.014893, 12.0], [254.987, 12.0], [263.008606, 102.0], [269.128906, 43.0], [277.096191, 15.0], [287.139709, 14.0], [313.118408, 37.0], [331.129303, 49.0], [335.101288, 146.0], [353.112305, 112.0], [399.08551, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Leu (delta mass: 44.0266 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:2454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346728", "EXTRACTSCAN": "25189", "SCANS": "25189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0920000000-c51ee44b467984310189"}, "peaks": [[74.024902, 35.0], [88.040901, 26.0], [100.0411, 11.0], [127.051804, 188.0], [128.035904, 19.0], [128.072403, 13.0], [130.087601, 999.0], [146.045898, 15.0], [172.060501, 33.0], [197.128006, 17.0], [241.1194, 219.0], [241.155807, 75.0], [259.130402, 19.0], [285.14621, 60.0], [303.157196, 111.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 41.0268 Da; putative annotation: N/A; putative formula: C2H3N)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:1474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346729", "EXTRACTSCAN": "25190", "SCANS": "25190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qc-6910000000-3352c93f00fb58268c23"}, "peaks": [[81.545403, 30.0], [82.055801, 30.0], [83.013397, 999.0], [85.148399, 32.0], [86.0979, 32.0], [89.0242, 36.0], [98.024597, 37.0], [98.060799, 210.0], [99.0084, 65.0], [100.040298, 72.0], [112.040703, 322.0], [113.024498, 402.0], [125.024498, 211.0], [140.071899, 44.0], [142.051102, 507.0], [143.035202, 214.0], [154.051102, 37.0], [157.942703, 49.0], [178.264496, 38.0], [191.144302, 36.0], [202.072998, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ampicillin (delta mass: 257.1023 Da; putative annotation: N/A; putative formula: C11H11N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_100_2-neg:scan:3417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346730", "EXTRACTSCAN": "25191", "SCANS": "25191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0029030000-fa5a2ec868310e439e41"}, "peaks": [[175.999496, 27.0], [200.009003, 21.0], [273.038208, 41.0], [274.076904, 92.0], [275.064697, 296.0], [276.053406, 115.0], [277.048492, 107.0], [313.215088, 17.0], [314.062592, 19.0], [327.088409, 25.0], [328.100586, 379.0], [329.069305, 328.0], [330.087006, 999.0], [331.097809, 281.0], [332.082794, 155.0], [370.170898, 21.0], [371.224396, 30.0], [372.178497, 40.0], [373.184906, 49.0], [374.237091, 23.0], [375.227905, 19.0], [376.296204, 20.0], [391.133392, 64.0], [392.199005, 27.0], [408.176514, 15.0], [410.077606, 47.0], [412.133301, 26.0], [429.24411, 16.0], [434.253998, 24.0], [508.14389, 28.0], [509.223602, 232.0], [510.519287, 17.0], [518.251587, 42.0], [543.541077, 15.0], [545.395813, 25.0], [546.454712, 20.0], [550.616516, 19.0], [551.539185, 37.0], [561.447876, 22.0], [562.314819, 64.0], [564.606812, 47.0], [565.253723, 37.0], [565.858887, 29.0], [568.861389, 25.0], [579.031921, 15.0], [584.889587, 37.0], [587.336487, 83.0], [588.429688, 113.0], [596.941772, 17.0], [605.635925, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 184.11 Da; putative annotation: Sebacic acid - 30.0 eV; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060080:scan:1357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346731", "EXTRACTSCAN": "25192", "SCANS": "25192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003u-0922000000-207bb0e5c32317360240"}, "peaks": [[86.959602, 42.0], [95.013496, 74.0], [96.683098, 43.0], [102.195602, 44.0], [113.024498, 642.0], [119.8731, 50.0], [122.081703, 44.0], [127.092598, 47.0], [127.132599, 42.0], [129.162201, 42.0], [131.034897, 77.0], [131.418106, 49.0], [131.436905, 56.0], [131.443695, 47.0], [131.447601, 45.0], [131.452805, 57.0], [131.467194, 60.0], [131.472198, 79.0], [131.485596, 148.0], [131.490707, 181.0], [131.496994, 172.0], [131.509201, 160.0], [131.520401, 50.0], [147.528107, 41.0], [157.014206, 124.0], [163.912994, 47.0], [165.093002, 62.0], [170.1828, 43.0], [172.380203, 45.0], [175.024902, 411.0], [183.1026, 999.0], [193.035202, 522.0], [195.570496, 50.0], [203.038895, 50.0], [206.179703, 48.0], [228.976593, 46.0], [231.059006, 45.0], [244.447296, 52.0], [267.162201, 44.0], [278.139404, 513.0], [279.142395, 77.0], [294.526886, 54.0], [294.718292, 52.0], [297.134308, 312.0], [300.672791, 44.0], [302.226898, 45.0], [309.50769, 43.0], [315.145111, 103.0], [321.178986, 55.0], [341.123901, 742.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 28.0312 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F3_neg_2:scan:206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346732", "EXTRACTSCAN": "25193", "SCANS": "25193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9430000000-bef9f5c6693f1b84a191"}, "peaks": [[51.6633, 28.0], [53.9007, 26.0], [57.033501, 70.0], [59.012901, 250.0], [68.997299, 27.0], [71.012901, 380.0], [72.992104, 113.0], [73.028397, 112.0], [75.007797, 260.0], [75.6036, 29.0], [78.917603, 25.0], [80.916199, 25.0], [83.007202, 40.0], [83.012802, 770.0], [85.028503, 361.0], [87.007401, 83.0], [89.023499, 35.0], [92.927101, 192.0], [94.924202, 364.0], [95.012901, 285.0], [97.028603, 43.0], [98.9561, 25.0], [99.007599, 26.0], [99.044197, 63.0], [101.023499, 189.0], [103.002403, 28.0], [109.029701, 25.0], [112.015602, 42.0], [113.023598, 286.0], [115.0392, 48.0], [127.039497, 43.0], [129.018295, 73.0], [145.049698, 48.0], [155.465103, 25.0], [159.029694, 119.0], [163.059906, 43.0], [168.2229, 24.0], [171.0289, 34.0], [174.999405, 170.0], [175.019806, 244.0], [176.996506, 57.0], [177.844696, 39.0], [184.878296, 141.0], [185.873306, 55.0], [189.038406, 28.0], [199.192902, 24.0], [220.845901, 80.0], [221.030304, 279.0], [221.066193, 999.0], [221.090302, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 113.0845 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346733", "EXTRACTSCAN": "25194", "SCANS": "25194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-3920000000-f0625296a2447ab3c12d"}, "peaks": [[59.012798, 246.0], [66.611099, 51.0], [71.009201, 51.0], [71.012604, 257.0], [73.028397, 386.0], [84.044601, 78.0], [85.028503, 104.0], [89.023499, 225.0], [101.023499, 204.0], [110.847, 50.0], [113.023598, 94.0], [114.056099, 53.0], [119.033798, 95.0], [128.034698, 274.0], [128.708893, 45.0], [130.086502, 437.0], [140.107407, 165.0], [143.034897, 55.0], [152.1073, 999.0], [154.061798, 67.0], [156.065903, 47.0], [164.107697, 151.0], [169.846802, 50.0], [170.118103, 634.0], [179.055695, 83.0], [180.066696, 90.0], [180.1017, 61.0], [182.118805, 96.0], [194.118301, 166.0], [198.087296, 80.0], [214.107803, 399.0], [216.727203, 46.0], [220.986496, 70.0], [221.068298, 50.0], [256.118988, 82.0], [274.130005, 184.0], [292.168915, 74.0], [318.121002, 72.0], [367.113586, 87.0], [424.186188, 60.0], [454.148407, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 216.079 Da; putative annotation: N/A; putative formula: C6H12N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346734", "EXTRACTSCAN": "25195", "SCANS": "25195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9640400000-73bfcdde57e050f39523"}, "peaks": [[57.0336, 249.0], [59.012699, 507.0], [67.018097, 138.0], [69.033699, 159.0], [71.012802, 344.0], [72.992203, 449.0], [73.028297, 380.0], [75.007599, 296.0], [83.049103, 127.0], [85.028198, 317.0], [87.007401, 368.0], [87.0439, 141.0], [95.048897, 142.0], [97.028297, 263.0], [99.0075, 191.0], [99.043701, 251.0], [101.023201, 277.0], [109.0289, 127.0], [111.0439, 192.0], [113.023102, 223.0], [115.039101, 263.0], [116.927696, 165.0], [121.065002, 228.0], [123.043999, 254.0], [124.0392, 170.0], [125.059898, 188.0], [137.059692, 226.0], [139.039093, 164.0], [153.054993, 148.0], [163.074997, 137.0], [164.070908, 136.0], [177.054504, 127.0], [191.069397, 158.0], [199.111298, 128.0], [201.091003, 154.0], [205.085602, 125.0], [215.107605, 128.0], [217.086899, 143.0], [219.017303, 384.0], [219.044403, 519.0], [229.088303, 148.0], [229.121597, 155.0], [233.081802, 143.0], [243.103195, 126.0], [271.135101, 159.0], [303.134796, 140.0], [377.127808, 204.0], [417.178497, 244.0], [453.14151, 999.0], [453.186493, 860.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 161.0687 Da; putative annotation: N/A; putative formula: C6H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346735", "EXTRACTSCAN": "25196", "SCANS": "25196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4l-2941010000-7f1b12d3c4e3efbb7645"}, "peaks": [[59.013, 255.0], [71.013, 236.0], [87.008003, 204.0], [88.039597, 349.0], [89.0233, 566.0], [100.039703, 253.0], [101.023399, 592.0], [105.017998, 138.0], [112.039597, 469.0], [113.023697, 119.0], [119.034203, 335.0], [124.039299, 139.0], [128.034103, 628.0], [130.0504, 98.0], [131.034805, 95.0], [142.049805, 697.0], [143.034302, 95.0], [154.0504, 226.0], [158.044998, 114.0], [160.060699, 733.0], [161.044601, 160.0], [172.061203, 367.0], [173.104095, 225.0], [179.055496, 303.0], [184.060303, 563.0], [190.071793, 292.0], [196.060898, 176.0], [200.056305, 408.0], [202.072205, 324.0], [208.059906, 99.0], [214.071701, 499.0], [220.080505, 93.0], [220.938705, 92.0], [221.066895, 154.0], [226.069794, 96.0], [232.082703, 237.0], [244.081207, 120.0], [250.093994, 142.0], [251.077606, 219.0], [262.094788, 179.0], [268.668091, 92.0], [279.046112, 657.0], [290.089111, 195.0], [301.030701, 293.0], [322.115814, 126.0], [340.127197, 563.0], [351.066895, 118.0], [373.133392, 99.0], [430.059296, 108.0], [502.149597, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamyltyrosine (delta mass: 113.0843 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:2_b2t1_blank:scan:1243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346736", "EXTRACTSCAN": "25197", "SCANS": "25197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0920000000-9d044b6e1d91a2b27852"}, "peaks": [[54.173698, 97.0], [119.049004, 192.0], [127.050102, 377.0], [128.034302, 406.0], [130.086105, 218.0], [146.373199, 112.0], [163.039307, 171.0], [180.065704, 999.0], [193.6315, 128.0], [241.118805, 226.0], [247.107407, 206.0], [291.098907, 216.0], [404.182312, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 344.1633 Da; putative annotation: N/A; putative formula: C21H28S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346737", "EXTRACTSCAN": "25198", "SCANS": "25198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9720000000-f35fba9b3617ca628106"}, "peaks": [[55.017899, 244.0], [57.033501, 177.0], [59.012699, 490.0], [67.017998, 205.0], [69.034203, 161.0], [71.012802, 404.0], [72.008797, 175.0], [72.992104, 443.0], [73.028397, 719.0], [75.007599, 341.0], [81.033302, 277.0], [83.013, 196.0], [83.049202, 188.0], [85.028297, 261.0], [87.007698, 359.0], [93.032997, 228.0], [95.048897, 239.0], [97.028397, 360.0], [99.007599, 353.0], [99.044502, 216.0], [101.023102, 343.0], [109.028503, 299.0], [111.007698, 187.0], [111.044403, 209.0], [112.984299, 178.0], [115.919701, 205.0], [116.927803, 270.0], [123.043999, 430.0], [125.059601, 297.0], [131.033295, 190.0], [135.080597, 264.0], [137.060104, 221.0], [147.079407, 190.0], [149.061203, 171.0], [151.039307, 194.0], [153.055603, 212.0], [160.841293, 201.0], [162.837997, 246.0], [189.091095, 240.0], [191.070404, 206.0], [199.026398, 176.0], [201.092697, 188.0], [220.102997, 999.0], [231.063293, 188.0], [303.161591, 199.0], [343.1586, 241.0], [399.176514, 183.0], [581.238281, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 74.0314 Da; putative annotation: N/A; putative formula: C2H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F10_neg_1:scan:2747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346738", "EXTRACTSCAN": "25199", "SCANS": "25199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9610010000-d86b6f8a6dcb95c4cc73"}, "peaks": [[55.018101, 261.0], [55.488899, 230.0], [56.7864, 252.0], [59.013, 564.0], [60.4077, 225.0], [71.013, 233.0], [72.992104, 514.0], [73.028503, 999.0], [75.007797, 354.0], [83.013397, 222.0], [87.008102, 294.0], [94.026901, 245.0], [97.028603, 259.0], [99.007599, 290.0], [101.023598, 378.0], [109.064903, 223.0], [111.043503, 314.0], [113.023399, 254.0], [116.927902, 411.0], [118.7463, 226.0], [123.043999, 230.0], [137.058899, 274.0], [139.6185, 255.0], [141.268799, 242.0], [149.060196, 231.0], [155.0345, 292.0], [225.936905, 394.0], [225.958603, 328.0], [501.213409, 246.0], [553.224915, 241.0], [577.234314, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 106.9844 Da; putative annotation: N/A; putative formula: CHNO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF-99NEG:scan:2896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346739", "EXTRACTSCAN": "25200", "SCANS": "25200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-0719000000-1991234265d20ec8c48b"}, "peaks": [[61.9884, 39.0], [92.050903, 15.0], [94.066498, 34.0], [95.069702, 15.0], [100.022797, 12.0], [120.046097, 118.0], [120.082397, 13.0], [121.0495, 75.0], [121.0858, 14.0], [127.0467, 15.0], [138.056793, 367.0], [139.054092, 16.0], [139.060104, 213.0], [148.768295, 11.0], [148.779404, 16.0], [148.788696, 16.0], [148.808701, 12.0], [165.076202, 10.0], [173.076508, 236.0], [174.080093, 147.0], [215.0634, 46.0], [216.067001, 49.0], [223.0923, 10.0], [249.108505, 27.0], [250.111893, 44.0], [268.122406, 18.0], [269.152405, 13.0], [312.113007, 12.0], [312.119995, 11.0], [312.140686, 89.0], [313.144104, 327.0], [350.813385, 10.0], [356.167511, 94.0], [357.170502, 999.0], [392.127197, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 192.1152 Da; putative annotation: N/A; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346740", "EXTRACTSCAN": "25201", "SCANS": "25201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g1-9720200000-b94133db5fa634fb14f3"}, "peaks": [[54.757599, 219.0], [57.033699, 359.0], [59.012901, 734.0], [71.013, 393.0], [72.992104, 952.0], [73.028503, 999.0], [75.007896, 323.0], [83.049103, 257.0], [85.028503, 574.0], [87.007698, 787.0], [87.044098, 424.0], [95.049004, 378.0], [97.0289, 504.0], [99.007698, 299.0], [99.044296, 574.0], [101.023598, 277.0], [109.028397, 313.0], [109.064697, 225.0], [111.007599, 218.0], [111.044296, 324.0], [113.023499, 441.0], [113.059799, 247.0], [115.039398, 351.0], [123.045097, 418.0], [125.023903, 212.0], [125.060501, 352.0], [127.039398, 305.0], [137.059998, 316.0], [148.877808, 201.0], [163.076096, 335.0], [165.055893, 209.0], [165.090897, 222.0], [177.091705, 253.0], [179.069901, 220.0], [181.086304, 221.0], [189.091293, 387.0], [191.108093, 221.0], [193.087708, 223.0], [207.101898, 243.0], [217.087296, 261.0], [219.103394, 206.0], [223.097, 255.0], [225.804199, 407.0], [225.826706, 232.0], [291.122986, 265.0], [385.15509, 210.0], [393.157593, 386.0], [411.166412, 252.0], [429.133606, 696.0], [429.182495, 798.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 1028.4825 Da; putative annotation: N/A; putative formula: C63H68N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1221.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346741", "EXTRACTSCAN": "25202", "SCANS": "25202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2956000000-3773e74521871eda5869"}, "peaks": [[85.029602, 154.0], [87.008904, 42.0], [87.764999, 21.0], [89.024597, 33.0], [91.019096, 36.0], [93.035004, 11.0], [95.014, 37.0], [99.008904, 90.0], [101.024597, 37.0], [103.003899, 72.0], [113.024597, 477.0], [115.003799, 38.0], [117.019699, 23.0], [119.050301, 79.0], [129.019302, 23.0], [131.035004, 54.0], [133.014206, 18.0], [135.009003, 104.0], [135.725006, 26.0], [153.019501, 76.0], [157.014404, 41.0], [163.025696, 11.0], [175.025208, 197.0], [193.035599, 330.0], [216.248993, 39.0], [235.046204, 41.0], [255.0513, 15.0], [255.066605, 380.0], [263.040985, 13.0], [275.042786, 11.0], [289.057495, 60.0], [304.126007, 18.0], [307.067108, 14.0], [333.047211, 28.0], [350.706604, 12.0], [351.057587, 999.0], [351.396698, 11.0], [869.450806, 12.0], [1045.4823, 22.0], [1221.353516, 15.0], [1221.518188, 476.0], [1221.682983, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 87.0211 Da; putative annotation: N/A; putative formula: C5HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_07-03:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346742", "EXTRACTSCAN": "25203", "SCANS": "25203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr2-3900000000-b25379b7598237f2967a"}, "peaks": [[59.013, 146.0], [66.034203, 999.0], [71.013298, 47.0], [78.958504, 79.0], [80.050102, 64.0], [80.964699, 54.0], [89.024002, 92.0], [91.911797, 55.0], [93.034103, 41.0], [94.026703, 39.0], [94.029503, 166.0], [96.045197, 102.0], [96.969299, 290.0], [107.050003, 88.0], [108.045303, 265.0], [109.029404, 88.0], [109.065804, 76.0], [110.024399, 41.0], [122.061203, 61.0], [123.008797, 49.0], [123.045097, 149.0], [123.081703, 50.0], [124.040497, 61.0], [132.045593, 72.0], [133.065994, 100.0], [134.061493, 42.0], [135.045303, 90.0], [136.016495, 403.0], [138.032303, 59.0], [149.060593, 74.0], [150.056198, 75.0], [151.039993, 273.0], [151.076508, 290.0], [152.017807, 83.0], [152.034897, 130.0], [152.071701, 637.0], [152.904602, 60.0], [153.055695, 48.0], [153.066895, 43.0], [153.0923, 74.0], [165.055695, 39.0], [166.998306, 128.0], [168.102798, 52.0], [177.055695, 85.0], [179.071396, 44.0], [180.006302, 39.0], [182.022095, 261.0], [193.050095, 56.0], [195.030106, 222.0], [195.066406, 787.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 172.1097 Da; putative annotation: N/A; putative formula: C9H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:8350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346743", "EXTRACTSCAN": "25204", "SCANS": "25204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4912000000-65a33eab9193b8c22327"}, "peaks": [[67.056297, 246.0], [71.0131, 497.0], [73.0289, 400.0], [78.364799, 278.0], [79.399902, 234.0], [89.023903, 536.0], [91.912399, 293.0], [91.914803, 419.0], [96.361397, 316.0], [101.0242, 899.0], [102.773499, 288.0], [113.0242, 514.0], [115.594398, 265.0], [116.5933, 270.0], [119.029503, 279.0], [119.034302, 305.0], [119.579803, 278.0], [125.528801, 343.0], [129.129898, 278.0], [152.315903, 280.0], [161.045502, 501.0], [184.036697, 281.0], [191.056107, 999.0], [193.050705, 701.0], [195.063599, 363.0], [210.130203, 310.0], [277.035614, 474.0], [305.161285, 381.0], [309.061188, 313.0], [320.068909, 547.0], [337.268585, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(1H-Indol-3-yl)-1,3-thiazol-2-ylamine (delta mass: 257.103 Da; putative annotation: N/A; putative formula: C11H11N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346744", "EXTRACTSCAN": "25205", "SCANS": "25205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1490000000-4ebf0ea5f8a63703cb2c"}, "peaks": [[74.005402, 22.0], [78.957397, 68.0], [87.007202, 41.0], [96.967903, 41.0], [116.033401, 43.0], [124.0056, 105.0], [139.982697, 11.0], [140.009903, 171.0], [146.044296, 11.0], [151.982697, 23.0], [152.993805, 67.0], [160.023193, 15.0], [166.016296, 23.0], [186.038406, 14.0], [214.0466, 999.0], [215.049698, 13.0], [242.077606, 15.0], [286.057892, 13.0], [324.092102, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piperolactam A (delta mass: 140.038 Da; putative annotation: N/A; putative formula: C9H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_65:scan:1048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346745", "EXTRACTSCAN": "25206", "SCANS": "25206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-0190000000-e7ad2cf08effdcaee41a"}, "peaks": [[132.965805, 93.0], [199.014893, 877.0], [215.657104, 93.0], [232.0298, 669.0], [249.038895, 964.0], [257.831696, 291.0], [264.061401, 973.0], [289.110199, 999.0], [291.267609, 208.0], [291.424896, 339.0], [337.326996, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 44.1085 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_25_2-neg:scan:2490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346746", "EXTRACTSCAN": "25207", "SCANS": "25207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190000000-1bfe3e7858b038ccb332"}, "peaks": [[96.999496, 15.0], [151.042404, 15.0], [154.962402, 12.0], [162.011703, 19.0], [165.108002, 15.0], [171.079498, 13.0], [172.829102, 39.0], [180.951797, 20.0], [191.096802, 37.0], [192.328903, 15.0], [193.068695, 45.0], [193.947006, 14.0], [195.000793, 27.0], [206.175598, 12.0], [207.078598, 77.0], [208.095505, 94.0], [209.070007, 999.0], [210.031006, 25.0], [210.981598, 10.0], [216.991592, 24.0], [225.048798, 20.0], [231.102203, 11.0], [233.001602, 10.0], [233.996399, 20.0], [234.9366, 178.0], [235.844193, 20.0], [238.086105, 14.0], [252.103394, 52.0], [253.049606, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglucosamine (delta mass: 117.9361 Da; putative annotation: N/A; putative formula: C2H-2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_B:scan:864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346747", "EXTRACTSCAN": "25208", "SCANS": "25208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9810000000-850c1bcc317cddcbf989"}, "peaks": [[53.564201, 22.0], [59.012402, 860.0], [69.033203, 35.0], [71.012398, 921.0], [73.028099, 764.0], [74.2929, 22.0], [81.033096, 36.0], [83.012703, 124.0], [85.028099, 98.0], [87.007401, 43.0], [89.018097, 48.0], [89.023102, 809.0], [94.9795, 30.0], [95.012398, 31.0], [97.028198, 466.0], [99.9244, 48.0], [101.023102, 999.0], [113.023201, 408.0], [115.038803, 56.0], [115.919701, 30.0], [116.927299, 513.0], [117.927597, 446.0], [118.925003, 260.0], [118.932999, 43.0], [119.015701, 129.0], [119.0336, 311.0], [125.023499, 54.0], [130.086197, 38.0], [131.033905, 36.0], [136.210495, 24.0], [143.033905, 100.0], [150.342407, 25.0], [154.946198, 62.0], [161.044495, 154.0], [166.049698, 24.0], [169.847198, 27.0], [172.957001, 30.0], [175.042801, 100.0], [176.0448, 25.0], [179.055893, 45.0], [193.941299, 26.0], [195.095596, 28.0], [199.850494, 39.0], [200.851395, 110.0], [221.066605, 417.0], [244.027802, 25.0], [261.128113, 34.0], [262.074402, 36.0], [268.28949, 25.0], [332.055786, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1146.3681 Da; putative annotation: N/A; putative formula: C82H46N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1307.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200511_neg_1:scan:698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346748", "EXTRACTSCAN": "25209", "SCANS": "25209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2921000000-0131a8ad2a7c47105b76"}, "peaks": [[77.292503, 111.0], [81.190903, 126.0], [85.028503, 160.0], [89.022903, 225.0], [97.028, 351.0], [101.022697, 999.0], [113.023102, 557.0], [129.989594, 123.0], [143.033905, 470.0], [161.043793, 832.0], [200.619598, 131.0], [201.955704, 129.0], [206.200897, 138.0], [221.066299, 255.0], [239.0513, 140.0], [365.110199, 141.0], [383.118286, 191.0], [673.937988, 147.0], [695.833374, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 508.3408 Da; putative annotation: N/A; putative formula: C30H52O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:11437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346749", "EXTRACTSCAN": "25210", "SCANS": "25210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03la-8931100000-09ca3c1f267dabc15012"}, "peaks": [[53.7463, 209.0], [56.059799, 159.0], [56.202999, 178.0], [57.426498, 160.0], [58.6446, 152.0], [59.0131, 327.0], [60.013199, 159.0], [63.333199, 179.0], [67.803497, 174.0], [71.013298, 385.0], [80.554001, 193.0], [83.797401, 183.0], [89.024101, 892.0], [101.0243, 428.0], [112.985703, 999.0], [113.024399, 299.0], [118.379898, 190.0], [120.252701, 211.0], [131.035004, 534.0], [149.045502, 313.0], [169.061493, 199.0], [186.768906, 223.0], [191.056198, 256.0], [216.098801, 245.0], [223.1315, 320.0], [227.129303, 268.0], [249.111404, 492.0], [322.585297, 220.0], [328.221893, 484.0], [427.253296, 226.0], [495.333801, 399.0], [657.382385, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GLUCOSAMINE (delta mass: 180.0632 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:5977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346750", "EXTRACTSCAN": "25211", "SCANS": "25211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-5902000000-c89082077de5678fbba3"}, "peaks": [[59.007999, 466.0], [59.785702, 133.0], [61.9865, 777.0], [70.025703, 622.0], [70.317703, 133.0], [72.044098, 133.0], [73.026802, 155.0], [74.547897, 133.0], [85.027, 133.0], [88.042999, 155.0], [89.017502, 466.0], [93.026398, 133.0], [94.374496, 133.0], [95.006401, 133.0], [96.0448, 133.0], [98.018898, 133.0], [100.037003, 466.0], [101.013496, 155.0], [112.036797, 999.0], [119.034698, 311.0], [123.657303, 133.0], [124.042099, 155.0], [128.030594, 155.0], [130.048492, 777.0], [131.032898, 311.0], [141.013397, 133.0], [141.611496, 133.0], [142.048294, 777.0], [142.182297, 133.0], [142.682205, 133.0], [149.041794, 311.0], [154.046799, 155.0], [160.064804, 155.0], [166.040497, 155.0], [172.070496, 155.0], [190.070496, 155.0], [193.0466, 155.0], [194.041794, 155.0], [202.073502, 311.0], [250.081802, 155.0], [304.081085, 133.0], [310.040802, 133.0], [312.1875, 133.0], [313.039795, 133.0], [337.996185, 133.0], [340.076691, 155.0], [340.284088, 133.0], [353.061096, 133.0], [356.101807, 155.0], [375.597198, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 198.1052 Da; putative annotation: N/A; putative formula: C7H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S76_neg_2:scan:1033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346751", "EXTRACTSCAN": "25212", "SCANS": "25212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-6911100000-eb8979c485cfb779feba"}, "peaks": [[57.0336, 464.0], [59.012798, 944.0], [71.012802, 433.0], [72.992203, 564.0], [73.028702, 315.0], [75.007698, 517.0], [79.956299, 494.0], [80.964203, 798.0], [83.049301, 298.0], [85.028503, 626.0], [87.007698, 708.0], [95.049301, 320.0], [99.007698, 247.0], [99.043999, 352.0], [101.0233, 309.0], [109.028603, 522.0], [109.064796, 351.0], [111.044197, 645.0], [113.023499, 479.0], [115.038803, 242.0], [123.0439, 508.0], [125.023804, 316.0], [125.059799, 469.0], [126.904099, 552.0], [127.0392, 293.0], [135.080795, 316.0], [137.060196, 403.0], [139.039597, 556.0], [139.076004, 307.0], [147.080704, 245.0], [149.060593, 260.0], [151.038498, 275.0], [151.075104, 473.0], [163.076096, 305.0], [165.054993, 326.0], [177.091599, 362.0], [189.091705, 347.0], [191.070099, 286.0], [193.086395, 336.0], [202.016693, 234.0], [205.086502, 243.0], [225.055801, 296.0], [233.118805, 280.0], [259.133698, 293.0], [331.151611, 267.0], [361.12851, 295.0], [377.16391, 355.0], [379.136597, 295.0], [423.117004, 945.0], [423.179688, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 117.9355 Da; putative annotation: N/A; putative formula: C2H-2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.970000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:rice_01mgmL_neg:scan:856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346752", "EXTRACTSCAN": "25213", "SCANS": "25213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0390000000-870ced7dbc424a8d3236"}, "peaks": [[81.231102, 21.0], [90.980003, 23.0], [99.909897, 23.0], [102.947899, 45.0], [103.919296, 21.0], [115.863503, 22.0], [116.927597, 70.0], [119.0485, 21.0], [123.044296, 46.0], [135.0448, 29.0], [145.028503, 29.0], [146.938293, 44.0], [147.044601, 33.0], [148.983795, 22.0], [150.814697, 21.0], [163.038803, 27.0], [165.055099, 159.0], [174.878006, 38.0], [191.034103, 461.0], [192.006104, 44.0], [194.974197, 54.0], [196.989899, 38.0], [204.907303, 22.0], [207.028793, 26.0], [218.975296, 74.0], [220.173203, 75.0], [220.990204, 172.0], [222.244202, 30.0], [222.969299, 75.0], [225.957001, 58.0], [234.970901, 44.0], [236.985504, 212.0], [239.000198, 43.0], [246.969696, 884.0], [246.998993, 33.0], [249.956802, 29.0], [254.997101, 43.0], [262.964508, 175.0], [263.936798, 54.0], [264.950806, 66.0], [264.980286, 999.0], [273.318787, 20.0], [280.974609, 55.0], [290.959991, 25.0], [294.953888, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 96.0121 Da; putative annotation: N/A; putative formula: C7N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301333_JF_TARA_TREC_SPE_DOM_007_Z00_PPL_3_Neg:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346753", "EXTRACTSCAN": "25214", "SCANS": "25214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9733500000-7b7252fc172e44b380f5"}, "peaks": [[57.0336, 213.0], [59.013, 604.0], [71.012703, 460.0], [72.992104, 404.0], [73.028397, 417.0], [75.007797, 189.0], [83.049103, 200.0], [85.028702, 570.0], [86.023804, 193.0], [87.007698, 367.0], [95.049202, 233.0], [97.028297, 237.0], [98.023903, 206.0], [99.007698, 262.0], [99.0439, 246.0], [101.0233, 204.0], [109.028603, 189.0], [109.065201, 207.0], [110.023399, 221.0], [111.007797, 222.0], [111.044098, 269.0], [112.039299, 295.0], [113.023399, 269.0], [121.064903, 214.0], [124.039703, 293.0], [125.023201, 265.0], [135.080505, 190.0], [147.080902, 205.0], [161.059998, 171.0], [173.096802, 212.0], [175.075699, 184.0], [197.097107, 200.0], [199.112503, 226.0], [201.091202, 185.0], [213.091293, 178.0], [215.1073, 251.0], [215.143494, 248.0], [241.123901, 360.0], [259.135193, 369.0], [285.116089, 184.0], [303.124908, 399.0], [303.164215, 371.0], [329.107208, 255.0], [347.110687, 398.0], [365.127411, 346.0], [391.104797, 314.0], [409.118805, 521.0], [435.090302, 565.0], [453.106995, 910.0], [453.157104, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 316.1887 Da; putative annotation: N/A; putative formula: C16H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346754", "EXTRACTSCAN": "25215", "SCANS": "25215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9807100000-5bf091898c2af122caa2"}, "peaks": [[57.0336, 115.0], [59.012798, 252.0], [68.994698, 238.0], [69.033501, 47.0], [71.012901, 246.0], [71.049202, 49.0], [72.991997, 105.0], [73.028297, 184.0], [83.049103, 120.0], [85.028297, 179.0], [87.007599, 114.0], [87.044601, 48.0], [89.022903, 53.0], [96.959297, 54.0], [97.028297, 65.0], [97.064301, 67.0], [99.007599, 149.0], [99.044197, 135.0], [101.023399, 223.0], [101.0597, 64.0], [109.028297, 51.0], [109.064697, 97.0], [111.044601, 60.0], [112.984596, 463.0], [113.023003, 102.0], [115.038902, 109.0], [121.064796, 65.0], [123.043999, 70.0], [123.080597, 59.0], [125.022797, 51.0], [125.059998, 64.0], [131.0336, 86.0], [137.059799, 67.0], [139.075699, 56.0], [149.095505, 61.0], [151.076202, 67.0], [161.044601, 141.0], [167.033493, 53.0], [177.091599, 47.0], [189.090805, 55.0], [222.498795, 83.0], [273.150513, 112.0], [313.181793, 59.0], [315.18161, 380.0], [331.191589, 999.0], [331.233002, 83.0], [332.196198, 240.0], [339.645813, 54.0], [447.226715, 255.0], [458.864014, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 150.0687 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:R1_neg_2:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346755", "EXTRACTSCAN": "25216", "SCANS": "25216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9124000000-9c4ee28fd573112f0b74"}, "peaks": [[55.857498, 254.0], [59.012699, 543.0], [71.012703, 253.0], [72.992203, 357.0], [83.048897, 239.0], [85.028603, 425.0], [87.0075, 331.0], [109.899696, 250.0], [149.059494, 249.0], [220.371994, 293.0], [224.130493, 328.0], [313.129211, 999.0], [313.167114, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 125.0479 Da; putative annotation: N/A; putative formula: C6H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346756", "EXTRACTSCAN": "25217", "SCANS": "25217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pds-8932000000-3960c40684a009c142dd"}, "peaks": [[50.599098, 82.0], [52.232399, 85.0], [57.033501, 133.0], [58.028702, 464.0], [59.012901, 638.0], [62.481899, 86.0], [71.012802, 200.0], [72.992203, 136.0], [77.318901, 89.0], [84.044197, 120.0], [85.028603, 193.0], [87.007797, 543.0], [95.984497, 87.0], [96.2789, 96.0], [96.959396, 345.0], [98.060204, 200.0], [99.007797, 140.0], [100.039398, 669.0], [101.023499, 195.0], [108.045097, 114.0], [115.038902, 89.0], [124.039398, 327.0], [126.055298, 472.0], [129.018097, 508.0], [150.055206, 207.0], [152.071106, 104.0], [160.840607, 99.0], [161.879501, 85.0], [167.081802, 116.0], [168.890198, 434.0], [172.050293, 101.0], [173.024307, 137.0], [181.633896, 94.0], [183.077896, 205.0], [193.061401, 131.0], [220.266006, 520.0], [229.050003, 108.0], [240.682205, 108.0], [248.845901, 375.0], [279.108185, 102.0], [287.127014, 458.0], [347.147888, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 442.3468 Da; putative annotation: N/A; putative formula: C30H42N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096833_n:scan:2424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346757", "EXTRACTSCAN": "25218", "SCANS": "25218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0i-8900010000-9cab6da31f18031aa754"}, "peaks": [[50.189201, 175.0], [56.614399, 173.0], [59.012199, 999.0], [71.012199, 792.0], [89.022903, 900.0], [89.430099, 195.0], [92.792, 220.0], [101.022903, 682.0], [101.579002, 222.0], [104.716003, 278.0], [119.033798, 283.0], [125.096001, 513.0], [132.589996, 209.0], [174.567001, 203.0], [175.447403, 256.0], [187.097107, 465.0], [193.066803, 264.0], [193.815308, 227.0], [390.463287, 254.0], [419.800415, 268.0], [517.231812, 267.0], [534.730225, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 204.0424 Da; putative annotation: N/A; putative formula: C6H5N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346758", "EXTRACTSCAN": "25219", "SCANS": "25219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdr-9783000000-8997975cc0d215351fe5"}, "peaks": [[54.216099, 91.0], [56.5424, 125.0], [59.012402, 452.0], [65.580101, 106.0], [71.012497, 369.0], [75.007301, 305.0], [82.7313, 112.0], [85.027901, 503.0], [85.603996, 107.0], [85.917297, 115.0], [86.063904, 120.0], [89.023399, 149.0], [91.806, 142.0], [95.216499, 127.0], [99.007401, 283.0], [107.049202, 177.0], [107.8974, 123.0], [108.824699, 120.0], [113.023102, 346.0], [140.791504, 115.0], [148.647003, 121.0], [149.059402, 282.0], [176.0112, 184.0], [177.018005, 171.0], [177.039902, 760.0], [177.054199, 252.0], [203.055603, 615.0], [205.050293, 999.0], [205.086197, 239.0], [219.050797, 520.0], [231.049698, 227.0], [245.068298, 153.0], [259.060303, 197.0], [301.071594, 434.0], [301.10611, 242.0], [335.059601, 342.0], [352.141296, 140.0], [381.071808, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 498.1743 Da; putative annotation: N/A; putative formula: C26H31N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:8074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346759", "EXTRACTSCAN": "25220", "SCANS": "25220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0001594000-8febb810b6a5276c43c9"}, "peaks": [[151.039703, 17.0], [179.034103, 84.0], [251.113297, 33.0], [331.195801, 13.0], [338.195709, 141.0], [338.2146, 115.0], [374.164612, 27.0], [413.112213, 424.0], [414.12439, 14.0], [425.181702, 14.0], [427.123413, 43.0], [431.129089, 87.0], [431.147095, 29.0], [455.123413, 342.0], [473.122711, 297.0], [515.140381, 32.0], [515.179199, 759.0], [516.151123, 32.0], [516.177673, 16.0], [516.195984, 79.0], [557.18811, 999.0], [557.229004, 33.0], [558.187927, 49.0], [587.194885, 101.0], [617.227295, 312.0], [633.268677, 53.0], [677.159119, 73.0], [677.223816, 145.0], [677.249878, 36.0], [677.275574, 190.0], [677.300293, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 284.1107 Da; putative annotation: N/A; putative formula: C8H8N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346760", "EXTRACTSCAN": "25221", "SCANS": "25221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0900000000-3ad1795e142c68e8f0a1"}, "peaks": [[59.016499, 13.0], [131.035004, 16.0], [132.0466, 84.0], [134.060394, 22.0], [144.044296, 385.0], [147.025497, 13.0], [159.030502, 31.0], [160.039993, 430.0], [161.043701, 47.0], [162.055206, 547.0], [162.080902, 23.0], [163.058594, 27.0], [188.034607, 999.0], [189.040604, 10.0], [206.044495, 261.0], [248.059402, 16.0], [472.152008, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 224.1068 Da; putative annotation: N/A; putative formula: C13H12N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346761", "EXTRACTSCAN": "25222", "SCANS": "25222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0155290400-50b21d8f0f375b56ba89"}, "peaks": [[167.037399, 137.0], [179.109406, 106.0], [193.0504, 110.0], [209.116806, 76.0], [223.096893, 552.0], [241.108994, 123.0], [253.108002, 252.0], [265.101196, 430.0], [295.116699, 227.0], [325.126312, 999.0], [385.148804, 700.0], [403.159088, 371.0], [445.178894, 390.0], [505.190399, 828.0], [505.208893, 119.0], [505.2258, 178.0], [547.185425, 185.0], [547.205627, 463.0], [565.219421, 722.0], [565.273682, 251.0], [727.202087, 71.0], [727.226929, 71.0], [727.242981, 214.0], [727.269104, 926.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Acetylmorphine (delta mass: 46.1087 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-1_neg:scan:11874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346762", "EXTRACTSCAN": "25223", "SCANS": "25223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-0119000000-63943d21346eb687ee08"}, "peaks": [[87.924698, 66.0], [127.113503, 159.0], [166.538193, 182.0], [259.955811, 456.0], [312.227386, 999.0], [326.135315, 511.0], [326.965515, 128.0], [330.239105, 642.0], [372.24231, 409.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Phe (delta mass: 294.1221 Da; putative annotation: N/A; putative formula: C16H25O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082613:GIMap_P2_SI_Aq-Org_Mixed_B7:scan:720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346763", "EXTRACTSCAN": "25224", "SCANS": "25224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1930000000-91739d77c0e231512bca"}, "peaks": [[67.869598, 27.0], [72.008904, 46.0], [85.7425, 29.0], [87.451103, 28.0], [93.598099, 34.0], [96.959801, 138.0], [108.498299, 25.0], [110.123703, 26.0], [123.256699, 28.0], [124.0075, 40.0], [127.051102, 220.0], [128.035294, 999.0], [147.045197, 145.0], [154.911407, 24.0], [158.506805, 32.0], [163.863998, 28.0], [164.071899, 507.0], [174.771896, 26.0], [185.457199, 25.0], [257.092285, 61.0], [275.104004, 214.0], [293.114197, 558.0], [363.18219, 29.0], [399.481903, 33.0], [587.268799, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Glu (delta mass: 210.1012 Da; putative annotation: N/A; putative formula: C11H10N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:18:scan:1944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346764", "EXTRACTSCAN": "25225", "SCANS": "25225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0950000000-38120af0a48e492644f5"}, "peaks": [[55.000702, 12.0], [96.988602, 13.0], [97.039597, 13.0], [109.039902, 48.0], [110.011398, 14.0], [118.065598, 16.0], [127.050499, 712.0], [128.0345, 840.0], [129.102097, 13.0], [138.054901, 17.0], [139.086899, 14.0], [147.044403, 98.0], [155.081497, 18.0], [164.071198, 177.0], [165.103195, 16.0], [166.086899, 76.0], [167.081696, 98.0], [183.114105, 69.0], [193.098495, 29.0], [207.040802, 16.0], [209.093002, 33.0], [214.087906, 33.0], [226.121506, 17.0], [227.103607, 184.0], [231.115005, 50.0], [232.719193, 13.0], [257.094696, 15.0], [267.112, 12.0], [275.104187, 999.0], [290.913605, 12.0], [338.137787, 12.0], [478.094788, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE45:scan:2806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346765", "EXTRACTSCAN": "25226", "SCANS": "25226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0900000000-7d0c2cc957c0ce18ecf6"}, "peaks": [[116.050499, 26.0], [117.034599, 12.0], [118.0298, 11.0], [120.045403, 12.0], [132.045395, 45.0], [134.024704, 63.0], [145.029297, 17.0], [158.024597, 21.0], [160.040298, 517.0], [170.024704, 22.0], [171.032501, 15.0], [186.019608, 16.0], [187.027603, 11.0], [188.035202, 999.0], [232.024994, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 33.9954 Da; putative annotation: N/A; putative formula: C2H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1709_Ld1s_plus_ABX_gut_P80_20200815045946:scan:62", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346766", "EXTRACTSCAN": "25227", "SCANS": "25227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1029-9800000000-50b41d6856c6144bda0d"}, "peaks": [[54.0886, 32.0], [55.014099, 25.0], [58.0009, 39.0], [59.008701, 999.0], [59.0116, 48.0], [70.964699, 50.0], [71.0084, 426.0], [72.988197, 39.0], [73.024399, 46.0], [73.8228, 32.0], [75.563004, 27.0], [78.954803, 689.0], [83.010101, 27.0], [87.005203, 30.0], [89.021599, 375.0], [92.926201, 53.0], [94.923698, 56.0], [96.9692, 67.0], [98.6716, 29.0], [100.321297, 28.0], [101.023499, 927.0], [102.9561, 63.0], [110.9841, 154.0], [113.023697, 38.0], [119.033997, 740.0], [125.010101, 98.0], [129.102493, 36.0], [143.034195, 42.0], [147.048096, 31.0], [149.044205, 34.0], [152.994904, 331.0], [159.456696, 32.0], [170.487305, 32.0], [171.006195, 141.0], [176.909698, 40.0], [185.0215, 131.0], [209.066498, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 140.0839 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346767", "EXTRACTSCAN": "25228", "SCANS": "25228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ej-7901000000-a8347c062929714a5280"}, "peaks": [[57.033501, 281.0], [59.012699, 563.0], [69.033501, 166.0], [71.012703, 275.0], [72.992203, 713.0], [73.028503, 646.0], [75.007599, 253.0], [81.033302, 171.0], [85.028297, 391.0], [87.007599, 585.0], [87.043999, 260.0], [95.048897, 230.0], [97.028397, 486.0], [97.064796, 278.0], [99.007698, 243.0], [99.043999, 387.0], [101.0233, 264.0], [109.064796, 235.0], [111.044197, 240.0], [113.023102, 221.0], [113.0597, 194.0], [115.039101, 152.0], [117.017899, 157.0], [121.064598, 205.0], [123.044098, 302.0], [123.080803, 212.0], [125.023697, 150.0], [125.059799, 376.0], [127.038902, 188.0], [133.065796, 192.0], [135.080399, 324.0], [137.060303, 175.0], [139.038696, 162.0], [139.075607, 329.0], [141.054504, 221.0], [151.075607, 430.0], [161.096298, 227.0], [163.076294, 165.0], [165.055099, 176.0], [165.091599, 194.0], [167.070404, 187.0], [171.065704, 167.0], [179.070999, 311.0], [181.086304, 274.0], [193.086807, 248.0], [225.741898, 258.0], [255.122803, 148.0], [299.113312, 191.0], [331.098206, 234.0], [331.143707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 242.1675 Da; putative annotation: N/A; putative formula: C10H22N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_016:scan:3607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346768", "EXTRACTSCAN": "25229", "SCANS": "25229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9501000000-b580839f22bf7d35ecf5"}, "peaks": [[57.033298, 647.0], [59.0126, 999.0], [71.012199, 322.0], [72.991997, 293.0], [73.028603, 479.0], [85.027496, 283.0], [87.007301, 476.0], [87.043198, 231.0], [109.065002, 226.0], [110.442802, 217.0], [113.059196, 225.0], [116.926804, 320.0], [123.078796, 412.0], [125.059601, 217.0], [129.052902, 251.0], [159.0345, 260.0], [178.276703, 239.0], [331.195587, 256.0], [375.204987, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 272.0688 Da; putative annotation: CATECHIN; putative formula: C15H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E6_Bell_pepper:scan:481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346769", "EXTRACTSCAN": "25230", "SCANS": "25230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3980000000-5470a3db895b15acb63b"}, "peaks": [[59.013302, 119.0], [71.0131, 156.0], [73.029099, 17.0], [81.034401, 12.0], [83.013496, 17.0], [85.028801, 59.0], [87.009003, 13.0], [89.0242, 126.0], [95.050301, 15.0], [97.029404, 37.0], [99.008301, 13.0], [101.0243, 150.0], [109.029404, 171.0], [113.024803, 86.0], [119.034798, 53.0], [121.029297, 36.0], [123.0457, 87.0], [125.0243, 149.0], [131.035202, 20.0], [137.024902, 172.0], [138.033096, 12.0], [139.039993, 13.0], [143.035095, 11.0], [149.024002, 78.0], [151.040604, 95.0], [159.045197, 15.0], [161.025101, 15.0], [161.046402, 74.0], [161.061905, 53.0], [162.033707, 18.0], [164.011993, 17.0], [165.018707, 38.0], [167.035599, 14.0], [175.040207, 33.0], [179.034302, 71.0], [179.055405, 51.0], [187.039795, 44.0], [188.048401, 17.0], [203.071594, 131.0], [205.050995, 104.0], [221.066803, 45.0], [221.085602, 15.0], [245.0811, 208.0], [247.062195, 12.0], [271.06131, 11.0], [289.071899, 999.0], [289.12851, 46.0], [451.129089, 55.0], [451.183685, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 312.2329 Da; putative annotation: (9Z)-5,8,11-Trihydroxyoctadec-9-enoic acid; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:3695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346770", "EXTRACTSCAN": "25231", "SCANS": "25231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3619010000-c0c062056896752eaa22"}, "peaks": [[59.012402, 38.0], [59.147999, 14.0], [59.9473, 15.0], [71.012497, 79.0], [73.027802, 94.0], [80.963997, 18.0], [89.053497, 16.0], [92.661797, 39.0], [97.028198, 24.0], [99.043297, 35.0], [101.023499, 293.0], [113.023102, 102.0], [125.023804, 70.0], [131.593399, 17.0], [138.701004, 16.0], [161.044907, 151.0], [169.976807, 19.0], [171.1026, 103.0], [181.123199, 28.0], [199.134201, 37.0], [229.145004, 204.0], [253.144302, 23.0], [329.235504, 999.0], [371.244385, 86.0], [431.26239, 32.0], [533.301208, 229.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 324.1055 Da; putative annotation: Melibiose; putative formula: C12H20O10)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346771", "EXTRACTSCAN": "25232", "SCANS": "25232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-6910200000-94898e6c62125d36e87c"}, "peaks": [[59.012402, 535.0], [61.619499, 319.0], [71.012398, 579.0], [77.587997, 335.0], [113.022797, 887.0], [123.043503, 575.0], [151.037796, 999.0], [211.4729, 348.0], [475.145386, 703.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 722.3545 Da; putative annotation: N/A; putative formula: C34H58O14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.426000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:1021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346772", "EXTRACTSCAN": "25233", "SCANS": "25233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k92-7930001740-d300d406c6a121292cc1"}, "peaks": [[71.012604, 222.0], [72.709702, 140.0], [75.685204, 123.0], [83.012802, 140.0], [89.0233, 431.0], [97.006897, 268.0], [101.023399, 571.0], [118.7668, 134.0], [119.033897, 247.0], [143.034393, 159.0], [163.060501, 298.0], [191.740997, 126.0], [204.098694, 142.0], [205.071899, 168.0], [231.2509, 145.0], [293.167694, 133.0], [651.343018, 307.0], [772.469482, 145.0], [787.295227, 174.0], [797.398682, 999.0], [857.427979, 807.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranosyl-(1->2)-6-O-((2E)-2-methylbut-2-enoyl)-.alpha.-D-glucopyranosyl .beta.-D-glucopyranosyl-(1->2)-.alpha.-D-glucopyranoside (delta mass: 1076.4355 Da; putative annotation: N/A; putative formula: C49H69N6O19P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1823.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3116:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346773", "EXTRACTSCAN": "25234", "SCANS": "25234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5921202445-cd30561619eccb5a88f0"}, "peaks": [[71.012802, 47.0], [87.012497, 56.0], [89.026703, 68.0], [97.029999, 51.0], [99.0103, 101.0], [99.0457, 999.0], [101.025002, 187.0], [113.024002, 96.0], [119.037102, 109.0], [125.026901, 146.0], [131.036194, 131.0], [137.028702, 49.0], [141.054199, 148.0], [143.036407, 229.0], [161.044907, 331.0], [167.032898, 73.0], [179.054596, 433.0], [185.044006, 52.0], [203.055099, 164.0], [221.067902, 221.0], [243.091797, 56.0], [249.0672, 45.0], [263.07309, 157.0], [305.097504, 133.0], [306.096497, 58.0], [323.096985, 187.0], [324.096008, 47.0], [405.139313, 66.0], [449.140106, 75.0], [467.138092, 238.0], [468.156403, 51.0], [485.150909, 174.0], [531.187683, 47.0], [549.20813, 56.0], [567.197021, 85.0], [611.182983, 171.0], [629.189819, 176.0], [647.200806, 166.0], [649.239319, 53.0], [711.233826, 377.0], [712.245911, 167.0], [729.249084, 371.0], [730.254395, 99.0], [811.29303, 684.0], [812.291077, 188.0], [813.30957, 79.0], [829.303223, 134.0], [911.33728, 880.0], [912.341675, 306.0], [913.363892, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 922.3514 Da; putative annotation: N/A; putative formula: C48H50N12O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1265.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E12_RE12_01_3182:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346774", "EXTRACTSCAN": "25235", "SCANS": "25235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0048900000-bd6a58ec3b95a0f0cac2"}, "peaks": [[109.030998, 13.0], [193.087601, 61.0], [201.090195, 15.0], [219.066696, 25.0], [227.073395, 16.0], [243.101807, 25.0], [281.150696, 12.0], [283.029388, 16.0], [284.042389, 11.0], [297.040894, 36.0], [299.130096, 336.0], [299.162811, 161.0], [300.135712, 52.0], [300.172791, 13.0], [309.039093, 92.0], [311.132294, 20.0], [343.15509, 777.0], [344.162994, 105.0], [352.097107, 30.0], [421.166687, 999.0], [422.170807, 167.0], [423.181, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 80.1205 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S3_W1:scan:199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346775", "EXTRACTSCAN": "25236", "SCANS": "25236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0920000000-9520abc38190eb4df726"}, "peaks": [[79.958099, 65.0], [125.023003, 16.0], [132.042694, 33.0], [134.061401, 76.0], [147.031494, 689.0], [160.039505, 138.0], [162.039902, 18.0], [162.056396, 999.0], [181.155106, 39.0], [224.103394, 65.0], [225.151001, 33.0], [242.014099, 45.0], [242.026596, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 427.2594 Da; putative annotation: N/A; putative formula: C24H29N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_08:scan:43729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346776", "EXTRACTSCAN": "25237", "SCANS": "25237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0000190000-0abe980077e9ce9481b2"}, "peaks": [[363.125092, 269.0], [444.268188, 305.0], [489.666901, 318.0], [490.053711, 54.0], [506.340912, 224.0], [533.318176, 305.0], [533.321899, 363.0], [534.246887, 703.0], [534.327698, 999.0], [534.338684, 385.0], [535.253601, 63.0], [537.494385, 367.0], [561.326782, 726.0], [562.328491, 403.0], [579.295593, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 1054.5633 Da; putative annotation: N/A; putative formula: C50H78N12O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1203.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_GE11_01_8434:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346777", "EXTRACTSCAN": "25238", "SCANS": "25238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-3950010000-ed5ecb5def439c2831c6"}, "peaks": [[83.012001, 21.0], [85.029198, 117.0], [89.021103, 90.0], [95.014, 42.0], [99.043297, 345.0], [100.036797, 38.0], [101.024101, 170.0], [113.021698, 362.0], [119.034798, 103.0], [125.020798, 28.0], [131.033493, 426.0], [143.036804, 27.0], [149.042694, 96.0], [153.017303, 29.0], [161.045105, 33.0], [167.0233, 45.0], [168.056198, 21.0], [175.0177, 20.0], [178.166, 30.0], [191.055099, 645.0], [219.045807, 21.0], [223.092804, 24.0], [233.070694, 24.0], [247.076996, 25.0], [268.055115, 24.0], [271.128113, 20.0], [275.077911, 20.0], [279.225189, 24.0], [369.295288, 21.0], [411.348785, 27.0], [487.321594, 28.0], [552.374023, 23.0], [565.028076, 35.0], [566.642212, 40.0], [569.390503, 29.0], [570.392273, 25.0], [571.384277, 45.0], [573.389771, 23.0], [580.641724, 26.0], [703.95752, 21.0], [704.289429, 23.0], [805.980713, 34.0], [933.107422, 21.0], [1023.522095, 36.0], [1023.575012, 42.0], [1025.592285, 19.0], [1201.553345, 64.0], [1202.588989, 30.0], [1203.583374, 999.0], [1203.70874, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 644.3343 Da; putative annotation: N/A; putative formula: C44H44N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.443000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_RA5_01_8467:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346778", "EXTRACTSCAN": "25239", "SCANS": "25239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1931110002-bc557d0ba98768b58437"}, "peaks": [[73.029999, 173.0], [89.0242, 468.0], [101.020599, 193.0], [113.023201, 873.0], [125.0242, 437.0], [129.019394, 164.0], [131.034103, 307.0], [132.038696, 343.0], [139.113098, 177.0], [156.066803, 225.0], [161.045593, 228.0], [173.040802, 141.0], [179.053604, 490.0], [182.576996, 114.0], [183.101303, 989.0], [191.054306, 375.0], [205.066299, 167.0], [209.047501, 177.0], [235.081497, 166.0], [246.066803, 186.0], [247.429001, 109.0], [263.079712, 999.0], [275.077301, 110.0], [287.081512, 167.0], [323.103699, 617.0], [337.114899, 195.0], [377.117798, 216.0], [420.15741, 163.0], [429.176086, 145.0], [476.517487, 302.0], [539.16217, 257.0], [563.142395, 163.0], [563.184875, 116.0], [581.192871, 307.0], [599.192871, 125.0], [631.096497, 118.0], [746.849976, 177.0], [760.42981, 134.0], [760.471924, 178.0], [892.50708, 462.0], [922.515686, 110.0], [941.401306, 104.0], [954.505798, 113.0], [961.913879, 169.0], [962.426514, 157.0], [962.94812, 159.0], [974.481873, 122.0], [984.007019, 184.0], [984.513977, 144.0], [985.004395, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 566.1512 Da; putative annotation: N/A; putative formula: C32H26N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B3:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346779", "EXTRACTSCAN": "25240", "SCANS": "25240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9810010000-cacdac0d6f67ffc1b176"}, "peaks": [[59.014, 79.0], [69.035004, 51.0], [71.014198, 57.0], [72.993698, 28.0], [73.029701, 238.0], [80.827003, 12.0], [83.014397, 25.0], [85.0298, 356.0], [87.003799, 16.0], [87.009102, 999.0], [95.014297, 51.0], [96.9608, 44.0], [97.029701, 122.0], [98.001701, 13.0], [99.046402, 15.0], [101.025101, 49.0], [103.040398, 151.0], [111.009399, 28.0], [113.024902, 341.0], [115.004402, 147.0], [115.040802, 15.0], [125.025497, 16.0], [129.019897, 51.0], [131.035599, 98.0], [133.549805, 14.0], [139.004196, 16.0], [157.014694, 208.0], [173.046295, 55.0], [175.005493, 26.0], [175.0103, 13.0], [175.025497, 738.0], [175.045303, 19.0], [217.036301, 312.0], [258.190094, 12.0], [357.219604, 12.0], [361.078308, 53.0], [379.085907, 20.0], [477.095398, 23.0], [537.112915, 130.0], [555.120728, 57.0], [597.128174, 77.0], [741.175415, 68.0], [759.185425, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 210.0672 Da; putative annotation: N/A; putative formula: C8H11N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346780", "EXTRACTSCAN": "25241", "SCANS": "25241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-4777886ce73bc1549b9c"}, "peaks": [[59.012901, 15.0], [71.0131, 11.0], [75.008102, 87.0], [78.958397, 13.0], [85.028999, 18.0], [87.008301, 20.0], [89.023903, 22.0], [96.045097, 11.0], [96.9692, 16.0], [99.0084, 13.0], [101.024101, 20.0], [105.019096, 17.0], [110.9851, 60.0], [116.071602, 15.0], [129.019196, 59.0], [135.0298, 43.0], [147.029694, 26.0], [165.040298, 999.0], [166.043503, 65.0], [179.056, 20.0], [185.021896, 192.0], [191.056, 93.0], [192.059296, 13.0], [194.993301, 14.0], [195.050797, 73.0], [209.066605, 11.0], [341.108795, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:QC1p:scan:3490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346781", "EXTRACTSCAN": "25242", "SCANS": "25242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udu-2960000000-42c37336cb840324ef08"}, "peaks": [[59.012402, 94.0], [61.9837, 15.0], [61.9869, 432.0], [62.0033, 11.0], [78.957397, 12.0], [116.048897, 11.0], [142.012894, 12.0], [142.065094, 971.0], [143.068497, 40.0], [158.059799, 66.0], [162.837708, 59.0], [164.834702, 12.0], [181.991898, 52.0], [186.055298, 685.0], [186.069794, 14.0], [186.119507, 11.0], [187.058502, 21.0], [199.901001, 143.0], [203.128403, 39.0], [203.977005, 15.0], [204.065994, 999.0], [204.080902, 22.0], [204.164001, 12.0], [205.069794, 66.0], [245.139008, 11.0], [245.753693, 11.0], [245.894897, 237.0], [246.076508, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 316.1315 Da; putative annotation: N/A; putative formula: C11H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346782", "EXTRACTSCAN": "25243", "SCANS": "25243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9821100000-622d7bdd66734e266960"}, "peaks": [[57.0336, 241.0], [59.012901, 613.0], [71.012703, 413.0], [72.992104, 656.0], [73.028503, 922.0], [75.007599, 357.0], [81.033699, 194.0], [83.012604, 226.0], [83.049004, 220.0], [85.028397, 340.0], [87.007698, 599.0], [95.049202, 256.0], [97.028297, 406.0], [99.0075, 330.0], [99.043999, 323.0], [101.023201, 278.0], [109.028397, 202.0], [111.007698, 195.0], [111.0439, 333.0], [113.023399, 279.0], [115.038803, 221.0], [116.927299, 327.0], [121.064903, 188.0], [123.044502, 261.0], [125.023102, 255.0], [125.059601, 181.0], [135.044205, 225.0], [137.059601, 389.0], [149.059998, 200.0], [151.075699, 304.0], [153.054993, 244.0], [161.060303, 220.0], [161.096405, 202.0], [163.075394, 212.0], [165.054794, 226.0], [175.075806, 266.0], [179.070297, 227.0], [203.070801, 202.0], [219.337204, 177.0], [219.362701, 653.0], [229.123993, 176.0], [255.136993, 200.0], [283.097198, 198.0], [299.128815, 236.0], [315.125092, 262.0], [331.154114, 183.0], [343.116486, 180.0], [343.157501, 186.0], [451.193512, 187.0], [495.194214, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXY-TRYPTOPHAN (delta mass: 42.0065 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0048_MX746106_negBA_24-024:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346783", "EXTRACTSCAN": "25244", "SCANS": "25244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00si-6910000000-d68c90dd527a93e1b711"}, "peaks": [[41.997101, 62.0], [46.993999, 15.0], [59.014801, 65.0], [72.043999, 81.0], [73.8041, 18.0], [74.022499, 754.0], [98.020897, 210.0], [116.032997, 542.0], [132.041702, 999.0], [144.042999, 229.0], [219.072098, 220.0], [261.090088, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 350.1212 Da; putative annotation: N/A; putative formula: C14H22O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346784", "EXTRACTSCAN": "25245", "SCANS": "25245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-86efe5ac226e6a90f71d"}, "peaks": [[59.012699, 39.0], [71.0112, 69.0], [71.011803, 128.0], [71.012398, 179.0], [71.012901, 152.0], [71.013496, 92.0], [89.020699, 44.0], [89.0215, 130.0], [89.022301, 221.0], [89.023102, 283.0], [89.023903, 216.0], [89.024696, 125.0], [89.025497, 40.0], [101.023003, 46.0], [101.023903, 39.0], [113.019501, 109.0], [113.020599, 363.0], [113.021698, 688.0], [113.022903, 999.0], [113.024002, 899.0], [113.0252, 554.0], [113.026299, 237.0], [113.027397, 64.0], [119.031898, 54.0], [119.033096, 86.0], [119.034302, 92.0], [119.035599, 60.0], [143.031097, 42.0], [143.032806, 69.0], [143.034393, 74.0], [143.035995, 49.0], [161.037994, 75.0], [161.039993, 266.0], [161.041901, 530.0], [161.043793, 800.0], [161.045807, 763.0], [161.047699, 483.0], [161.049698, 223.0], [161.051605, 63.0], [179.050095, 103.0], [179.052399, 197.0], [179.054703, 286.0], [179.057007, 256.0], [179.059204, 157.0], [179.061493, 67.0], [483.153595, 53.0], [483.163605, 89.0], [483.173706, 104.0], [483.183807, 74.0], [483.193909, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 171.0543 Da; putative annotation: N/A; putative formula: C8H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:2559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346785", "EXTRACTSCAN": "25246", "SCANS": "25246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1908000000-078373d241a930d2917c"}, "peaks": [[59.012402, 20.0], [80.963799, 108.0], [88.0392, 11.0], [92.658096, 17.0], [92.663399, 11.0], [114.956703, 14.0], [116.070702, 16.0], [130.085693, 17.0], [147.272797, 11.0], [167.747803, 10.0], [171.102005, 12.0], [174.039993, 23.0], [174.055405, 999.0], [187.108505, 13.0], [194.632599, 12.0], [206.964798, 10.0], [245.129105, 13.0], [273.124695, 37.0], [300.184204, 54.0], [301.120392, 474.0], [317.11441, 40.0], [327.181091, 14.0], [345.109711, 433.0], [345.192505, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 898.4571 Da; putative annotation: N/A; putative formula: C59H58N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1059.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346786", "EXTRACTSCAN": "25247", "SCANS": "25247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3910100000-cd4cab436a1ca296ddb5"}, "peaks": [[83.012802, 150.0], [85.028603, 298.0], [87.008102, 163.0], [89.0233, 872.0], [97.028801, 149.0], [101.023598, 845.0], [107.493103, 152.0], [113.023598, 999.0], [116.927498, 262.0], [124.0158, 344.0], [125.023201, 210.0], [161.0448, 750.0], [167.639801, 147.0], [225.123093, 288.0], [283.097107, 147.0], [421.832794, 161.0], [437.252197, 167.0], [450.894592, 154.0], [690.508911, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 208.219 Da; putative annotation: N/A; putative formula: C15H28)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_8b_NEG:scan:3779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346787", "EXTRACTSCAN": "25248", "SCANS": "25248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9256000000-7fc13ef6e9e96884493b"}, "peaks": [[57.033501, 23.0], [59.012798, 134.0], [71.012604, 40.0], [72.992104, 13.0], [73.028297, 45.0], [78.9179, 116.0], [78.957901, 33.0], [79.956299, 35.0], [80.915703, 77.0], [80.963898, 35.0], [81.0336, 143.0], [83.049202, 999.0], [83.054001, 14.0], [87.007401, 18.0], [96.959, 55.0], [101.059601, 117.0], [127.038902, 43.0], [129.017105, 16.0], [139.112793, 16.0], [145.049698, 285.0], [199.005997, 18.0], [209.191498, 15.0], [216.987503, 26.0], [225.137604, 21.0], [241.181396, 25.0], [243.196198, 407.0], [254.986298, 25.0], [266.985687, 129.0], [267.231598, 16.0], [283.227509, 45.0], [286.992004, 37.0], [290.986908, 47.0], [295.065887, 18.0], [297.204193, 15.0], [297.2435, 276.0], [302.987305, 14.0], [304.98291, 113.0], [309.241608, 27.0], [309.279297, 73.0], [310.992096, 20.0], [311.170013, 13.0], [311.218292, 23.0], [311.259094, 406.0], [327.194305, 16.0], [353.230804, 26.0], [370.976105, 40.0], [371.142914, 27.0], [371.187714, 197.0], [371.242004, 181.0], [371.280609, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 296.2393 Da; putative annotation: N/A; putative formula: C16H32N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:10785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346788", "EXTRACTSCAN": "25249", "SCANS": "25249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-0003324900-9e0771cb649b01d36ed8"}, "peaks": [[101.026901, 43.0], [215.135101, 12.0], [313.239807, 274.0], [319.222595, 14.0], [355.25061, 262.0], [385.263611, 63.0], [415.270996, 218.0], [421.265289, 24.0], [475.29129, 426.0], [517.302917, 293.0], [559.319275, 37.0], [577.311218, 29.0], [577.332275, 113.0], [637.32959, 80.0], [637.354675, 251.0], [637.399292, 40.0], [679.361023, 349.0], [721.348328, 11.0], [721.365784, 249.0], [739.34613, 21.0], [739.38623, 220.0], [739.420288, 11.0], [799.414978, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 961.6971 Da; putative annotation: N/A; putative formula: C54H95N3O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1343.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_2c:scan:6465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346789", "EXTRACTSCAN": "25250", "SCANS": "25250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-0901200001-0582d1a659012e1c8cf5"}, "peaks": [[94.028503, 75.0], [95.012398, 39.0], [97.028198, 126.0], [101.023102, 439.0], [107.942497, 35.0], [108.044403, 41.0], [112.039001, 132.0], [113.023003, 356.0], [119.033501, 114.0], [124.767799, 37.0], [131.033798, 95.0], [136.039001, 86.0], [142.0495, 46.0], [143.033798, 165.0], [151.454605, 42.0], [151.904007, 45.0], [154.049606, 999.0], [161.044296, 408.0], [162.863098, 36.0], [166.049698, 80.0], [179.054703, 421.0], [202.070602, 51.0], [215.930496, 82.0], [215.941696, 83.0], [221.065506, 150.0], [262.320007, 35.0], [309.314392, 237.0], [349.790314, 38.0], [350.234406, 53.0], [355.320007, 142.0], [378.266205, 50.0], [410.362091, 724.0], [411.365997, 51.0], [424.143494, 89.0], [494.475586, 39.0], [577.080078, 43.0], [654.601074, 82.0], [736.871582, 43.0], [798.641296, 96.0], [897.752625, 49.0], [978.707825, 610.0], [979.708679, 171.0], [1115.751099, 59.0], [1343.832153, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 106.0425 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346790", "EXTRACTSCAN": "25251", "SCANS": "25251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ci-9410000000-6729a1cabb8de3ef3e05"}, "peaks": [[57.034401, 314.0], [59.013802, 641.0], [69.034698, 124.0], [71.013901, 236.0], [71.050301, 158.0], [72.993202, 458.0], [73.029602, 458.0], [75.008797, 186.0], [78.959297, 376.0], [79.957603, 603.0], [80.965401, 999.0], [83.013901, 166.0], [83.050301, 183.0], [85.029701, 391.0], [87.009003, 848.0], [95.050499, 182.0], [96.960197, 124.0], [96.970001, 144.0], [97.029602, 273.0], [97.066101, 142.0], [99.008797, 165.0], [99.045403, 303.0], [101.024498, 191.0], [107.050499, 152.0], [109.066002, 246.0], [111.009003, 145.0], [111.045303, 252.0], [113.024696, 176.0], [115.040199, 143.0], [123.045403, 200.0], [123.081802, 145.0], [125.024597, 184.0], [125.060997, 262.0], [127.040398, 135.0], [135.081696, 142.0], [137.061096, 148.0], [139.040497, 161.0], [139.077103, 140.0], [143.035202, 140.0], [151.076706, 140.0], [153.056107, 148.0], [153.092102, 171.0], [167.108093, 159.0], [211.097794, 133.0], [229.087296, 198.0], [229.098602, 194.0], [255.114594, 177.0], [271.118896, 169.0], [317.070496, 367.0], [317.121399, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 164.1244 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_15:scan:32583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346791", "EXTRACTSCAN": "25252", "SCANS": "25252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900000-20d4b361a070a84ca874"}, "peaks": [[180.046906, 647.0], [343.173401, 887.0], [418.258301, 508.0], [446.296387, 586.0], [447.230011, 603.0], [447.233398, 614.0], [448.248596, 61.0], [461.285889, 832.0], [461.289307, 670.0], [461.289307, 753.0], [461.289307, 999.0], [462.286194, 474.0], [462.504913, 89.0], [465.588593, 290.0], [468.806396, 536.0], [489.262512, 798.0], [489.28009, 642.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 47.9759 Da; putative annotation: N/A; putative formula: HOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Brachy-4d-2_IR002__165:scan:648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346792", "EXTRACTSCAN": "25253", "SCANS": "25253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-af6f24337d229cea4802"}, "peaks": [[50.916, 45.0], [57.032799, 120.0], [59.012199, 89.0], [68.996201, 59.0], [71.012199, 143.0], [73.258301, 59.0], [83.011902, 71.0], [85.027802, 95.0], [111.007004, 266.0], [129.018005, 716.0], [147.028198, 812.0], [177.039505, 999.0], [213.016907, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 173.048 Da; putative annotation: N/A; putative formula: C3H7N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_74NEG:scan:3358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346793", "EXTRACTSCAN": "25254", "SCANS": "25254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-4900000000-886f444041e44dc0012b"}, "peaks": [[50.177101, 73.0], [56.695499, 88.0], [71.013802, 104.0], [75.009003, 124.0], [81.122803, 77.0], [85.029701, 496.0], [87.009003, 140.0], [91.912399, 191.0], [95.013901, 329.0], [99.008904, 306.0], [112.054398, 75.0], [113.024902, 999.0], [117.019699, 113.0], [129.020203, 105.0], [135.902298, 195.0], [147.033096, 514.0], [148.765198, 78.0], [148.773697, 144.0], [148.782104, 153.0], [148.799805, 150.0], [148.807907, 118.0], [148.817093, 139.0], [162.056198, 353.0], [173.474197, 128.0], [194.053604, 83.0], [196.999695, 86.0], [198.101105, 76.0], [201.296005, 74.0], [202.546295, 73.0], [334.930206, 89.0], [338.089813, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 12.036 Da; putative annotation: N/A; putative formula: C2H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:5797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346794", "EXTRACTSCAN": "25255", "SCANS": "25255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-e86eb30582a8ee807103"}, "peaks": [[44.9944, 214.0], [57.025501, 250.0], [58.836399, 214.0], [59.012299, 999.0], [59.167801, 214.0], [59.390701, 214.0], [81.025398, 214.0], [83.050598, 250.0], [84.0075, 214.0], [85.025597, 500.0], [87.006798, 214.0], [92.023201, 214.0], [97.0653, 250.0], [101.019096, 214.0], [106.024902, 214.0], [113.055, 214.0], [120.989899, 214.0], [129.015106, 214.0], [143.075104, 214.0], [161.065506, 214.0], [175.0233, 214.0], [177.087601, 214.0], [187.040497, 214.0], [205.046906, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 134.0735 Da; putative annotation: N/A; putative formula: C2H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346795", "EXTRACTSCAN": "25256", "SCANS": "25256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9805000000-d323a8f0a0e2228084ca"}, "peaks": [[57.033699, 125.0], [59.012798, 319.0], [69.0336, 135.0], [71.012802, 195.0], [72.991997, 371.0], [73.028397, 292.0], [75.007698, 290.0], [81.033501, 102.0], [83.012604, 85.0], [83.0495, 122.0], [85.028503, 311.0], [87.007698, 334.0], [87.044098, 182.0], [95.049103, 163.0], [97.028397, 176.0], [99.0075, 96.0], [99.044403, 249.0], [101.0233, 147.0], [109.065002, 130.0], [111.044296, 203.0], [113.023598, 150.0], [113.059799, 90.0], [115.039299, 114.0], [121.065201, 137.0], [123.044296, 143.0], [125.023598, 127.0], [125.060097, 139.0], [127.039398, 145.0], [129.054794, 113.0], [137.060394, 137.0], [139.039093, 81.0], [151.075699, 215.0], [153.054703, 156.0], [165.055206, 108.0], [165.091797, 125.0], [167.071396, 128.0], [177.091995, 152.0], [179.070602, 135.0], [179.107101, 107.0], [191.106903, 81.0], [193.087204, 95.0], [221.039001, 175.0], [283.118011, 113.0], [315.141113, 105.0], [323.117798, 211.0], [327.1073, 111.0], [341.123413, 155.0], [359.093994, 117.0], [359.131195, 999.0], [359.172699, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Asp (delta mass: 25.9809 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346796", "EXTRACTSCAN": "25257", "SCANS": "25257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2901000000-e6dc20d5c0aa43defbb4"}, "peaks": [[53.762798, 10.0], [59.014099, 12.0], [71.014099, 158.0], [87.078903, 11.0], [88.040703, 590.0], [93.411598, 10.0], [98.025299, 17.0], [101.255302, 11.0], [110.025597, 13.0], [114.020103, 55.0], [114.995697, 10.0], [115.004204, 500.0], [128.051804, 17.0], [130.066498, 17.0], [132.030899, 500.0], [132.045105, 32.0], [144.045807, 68.0], [146.061905, 503.0], [146.962296, 17.0], [158.978897, 17.0], [162.056793, 16.0], [171.057297, 89.0], [172.041306, 253.0], [174.957306, 39.0], [189.045303, 23.0], [189.067795, 999.0], [190.051895, 214.0], [199.088501, 44.0], [243.078796, 29.0], [261.089294, 227.0], [276.969208, 15.0], [286.884491, 15.0], [286.919006, 21.0], [287.067993, 28.0], [305.03479, 23.0], [305.07901, 483.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 117.9421 Da; putative annotation: N/A; putative formula: H-2N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P4_A12_368:scan:1246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346797", "EXTRACTSCAN": "25258", "SCANS": "25258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3912000000-7a6da24ef28f1d4c124f"}, "peaks": [[56.841599, 248.0], [61.6689, 283.0], [66.963799, 239.0], [88.574799, 253.0], [99.926201, 264.0], [115.9207, 926.0], [116.928497, 999.0], [121.511703, 261.0], [164.895203, 634.0], [177.995499, 293.0], [257.520111, 348.0], [337.203308, 307.0], [373.079407, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 52.0312 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:1599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346798", "EXTRACTSCAN": "25259", "SCANS": "25259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9700000000-0ba05dcf829ac6c92916"}, "peaks": [[57.034, 300.0], [59.012901, 352.0], [69.033897, 211.0], [71.013, 185.0], [72.992203, 344.0], [73.028702, 334.0], [83.049202, 176.0], [85.065201, 231.0], [87.007301, 231.0], [87.043999, 782.0], [95.048897, 249.0], [97.0289, 171.0], [111.079903, 416.0], [111.801598, 167.0], [113.023102, 235.0], [121.0625, 200.0], [133.028503, 439.0], [139.074905, 999.0], [141.054993, 201.0], [157.086197, 285.0], [169.818695, 185.0], [221.496796, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1433.7873 Da; putative annotation: N/A; putative formula: C80H107N9O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1612.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8469:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346799", "EXTRACTSCAN": "25260", "SCANS": "25260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-9810000001-a36bf7d1f61f017c9e6e"}, "peaks": [[71.013802, 36.0], [83.014397, 29.0], [85.0299, 56.0], [89.024399, 84.0], [95.013298, 23.0], [98.031303, 20.0], [99.0084, 24.0], [99.045403, 335.0], [101.024803, 338.0], [111.0494, 32.0], [113.025002, 340.0], [119.034599, 177.0], [125.024399, 187.0], [126.027298, 24.0], [129.019196, 20.0], [131.034302, 45.0], [143.034393, 106.0], [149.045807, 28.0], [159.029404, 56.0], [161.045197, 528.0], [162.043198, 32.0], [167.033295, 27.0], [173.045898, 31.0], [179.056198, 260.0], [203.055496, 24.0], [221.066895, 85.0], [222.070007, 18.0], [233.060806, 26.0], [235.081406, 48.0], [245.066406, 56.0], [263.080109, 62.0], [264.080505, 21.0], [305.09021, 43.0], [323.1008, 130.0], [501.433594, 18.0], [511.071411, 20.0], [637.39917, 19.0], [881.480591, 48.0], [882.481079, 41.0], [943.49469, 176.0], [944.50293, 131.0], [945.521118, 20.0], [961.492981, 67.0], [962.500183, 34.0], [1043.544189, 999.0], [1044.548706, 546.0], [1045.542603, 161.0], [1046.549561, 33.0], [1089.554199, 106.0], [1090.550537, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 1058.5589 Da; putative annotation: N/A; putative formula: C57H74N10O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1249.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E11_GE11_01_8434:scan:452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346800", "EXTRACTSCAN": "25261", "SCANS": "25261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-2890010000-b7a82a7c16f4d5d3ab09"}, "peaks": [[71.015404, 86.0], [85.027901, 40.0], [86.002899, 25.0], [89.025002, 65.0], [95.012802, 42.0], [96.957298, 37.0], [99.042603, 176.0], [101.022697, 69.0], [105.031601, 34.0], [112.011703, 96.0], [113.022499, 125.0], [116.9263, 54.0], [119.034798, 38.0], [125.022003, 44.0], [131.031403, 263.0], [139.032196, 44.0], [143.035995, 33.0], [145.052597, 37.0], [147.041107, 48.0], [149.045502, 54.0], [151.041, 69.0], [155.0289, 24.0], [190.130402, 37.0], [191.054596, 801.0], [205.069199, 27.0], [233.065201, 151.0], [247.030701, 28.0], [277.075287, 24.0], [289.993591, 25.0], [293.084686, 40.0], [305.174591, 30.0], [412.137085, 53.0], [465.278687, 26.0], [529.010498, 27.0], [561.288513, 25.0], [569.384216, 99.0], [571.401672, 89.0], [628.406311, 28.0], [647.388428, 55.0], [772.446228, 24.0], [873.468872, 27.0], [1023.522705, 108.0], [1203.578857, 999.0], [1204.578613, 412.0], [1205.580811, 59.0], [1245.621704, 38.0], [1245.692627, 41.0], [1246.605225, 47.0], [1247.598145, 96.0], [1248.580566, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 210.1058 Da; putative annotation: N/A; putative formula: C8H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346801", "EXTRACTSCAN": "25262", "SCANS": "25262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0101-9810010000-29ac74e06eea90cf14a0"}, "peaks": [[54.752499, 216.0], [59.013, 772.0], [63.7244, 221.0], [71.012802, 289.0], [72.992302, 999.0], [73.028503, 614.0], [75.007896, 519.0], [78.917999, 297.0], [85.0289, 397.0], [87.007698, 442.0], [87.044502, 287.0], [97.028297, 453.0], [99.008003, 512.0], [99.044098, 441.0], [101.023598, 375.0], [103.003403, 237.0], [107.049004, 264.0], [109.028099, 413.0], [111.044601, 411.0], [113.023499, 265.0], [113.060402, 262.0], [115.920097, 314.0], [116.928001, 499.0], [123.044098, 429.0], [125.023102, 324.0], [125.872498, 355.0], [127.039597, 246.0], [136.404694, 262.0], [137.060501, 326.0], [140.044098, 300.0], [160.841293, 231.0], [164.479004, 236.0], [165.054901, 290.0], [219.679794, 251.0], [225.763306, 579.0], [227.108093, 255.0], [567.20697, 837.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONATE (delta mass: 316.1314 Da; putative annotation: N/A; putative formula: C18H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346802", "EXTRACTSCAN": "25263", "SCANS": "25263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8900000000-5a9b067981034150758b"}, "peaks": [[57.033501, 289.0], [59.012901, 435.0], [69.033401, 160.0], [71.012901, 232.0], [72.992104, 636.0], [73.028603, 999.0], [75.007896, 355.0], [81.033401, 191.0], [83.012703, 265.0], [85.028503, 245.0], [87.007599, 396.0], [87.044098, 214.0], [93.033501, 167.0], [95.049103, 252.0], [97.028297, 405.0], [99.007797, 330.0], [99.043999, 254.0], [101.023399, 279.0], [107.049202, 172.0], [111.007599, 220.0], [111.044296, 299.0], [113.023003, 258.0], [113.060402, 158.0], [115.0392, 161.0], [115.919899, 162.0], [116.927696, 312.0], [121.064903, 260.0], [123.044502, 315.0], [125.023399, 275.0], [125.060204, 169.0], [127.039101, 187.0], [135.044296, 169.0], [137.059692, 248.0], [139.039307, 231.0], [149.059998, 212.0], [151.039398, 183.0], [151.0755, 179.0], [153.054901, 198.0], [163.076004, 244.0], [165.054703, 247.0], [177.091507, 185.0], [179.070496, 190.0], [187.0755, 195.0], [191.070404, 202.0], [205.086502, 189.0], [207.065399, 174.0], [229.087402, 183.0], [315.123108, 218.0], [479.153992, 187.0], [511.185486, 642.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 26.0158 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A15M_Neg_MS2_rep1:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346803", "EXTRACTSCAN": "25264", "SCANS": "25264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-5190000000-bf1ada5d205d1adc4274"}, "peaks": [[59.013802, 116.0], [69.0345, 90.0], [71.013802, 256.0], [72.992996, 148.0], [73.029503, 211.0], [75.008698, 63.0], [78.959, 724.0], [80.965103, 143.0], [83.013802, 92.0], [85.029404, 287.0], [87.008698, 722.0], [89.0243, 143.0], [96.969498, 390.0], [97.029404, 100.0], [99.008698, 96.0], [99.044998, 71.0], [101.024399, 123.0], [109.029503, 75.0], [111.008698, 135.0], [111.045097, 63.0], [113.0243, 132.0], [114.056, 79.0], [115.0037, 62.0], [127.040001, 92.0], [129.019302, 178.0], [139.039993, 94.0], [141.019196, 76.0], [143.034805, 62.0], [153.055603, 71.0], [155.034805, 63.0], [201.070908, 384.0], [202.078796, 929.0], [203.056, 505.0], [203.081406, 102.0], [203.087097, 139.0], [205.066406, 147.0], [205.098206, 86.0], [217.029495, 76.0], [247.040298, 68.0], [249.056, 455.0], [249.087906, 175.0], [249.124496, 57.0], [261.019592, 89.0], [261.06131, 150.0], [293.0336, 81.0], [293.045685, 999.0], [293.078796, 821.0], [293.087799, 617.0], [293.114014, 215.0], [293.124115, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 436.2319 Da; putative annotation: N/A; putative formula: C31H33P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T3_neg_2:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346804", "EXTRACTSCAN": "25265", "SCANS": "25265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0o6s-7920100000-3ae6c4f61c26a936290f"}, "peaks": [[54.328201, 16.0], [55.018002, 63.0], [57.0336, 21.0], [59.012798, 225.0], [61.0284, 98.0], [65.119301, 15.0], [71.012703, 90.0], [72.991997, 236.0], [75.007698, 243.0], [75.044098, 109.0], [75.173302, 17.0], [76.1064, 18.0], [78.281799, 17.0], [80.964203, 20.0], [85.028702, 25.0], [87.007797, 32.0], [91.897797, 18.0], [93.0336, 19.0], [95.013496, 20.0], [96.959801, 18.0], [97.028503, 39.0], [98.000099, 77.0], [99.007698, 719.0], [99.0439, 19.0], [101.023399, 576.0], [105.054802, 165.0], [113.023598, 23.0], [115.002998, 31.0], [119.033997, 744.0], [125.023804, 21.0], [163.044601, 28.0], [163.047104, 18.0], [163.060501, 999.0], [163.076202, 43.0], [164.063904, 32.0], [207.087097, 450.0], [208.0905, 27.0], [219.426407, 42.0], [219.452698, 43.0], [251.114807, 28.0], [255.031006, 21.0], [303.163605, 19.0], [365.183685, 52.0], [409.164886, 188.0], [409.922913, 18.0], [453.196594, 227.0], [454.202209, 47.0], [515.271423, 60.0], [559.296387, 76.0], [617.306702, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 280.0401 Da; putative annotation: N/A; putative formula: C15H9N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC02:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346805", "EXTRACTSCAN": "25266", "SCANS": "25266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-0009100000-7ead8bb34a6826e2892a"}, "peaks": [[272.544189, 87.0], [279.024109, 624.0], [342.100006, 706.0], [342.108887, 567.0], [342.111786, 309.0], [342.111786, 315.0], [342.111786, 584.0], [342.114685, 999.0], [344.682098, 163.0], [359.106598, 918.0], [359.609497, 204.0], [370.103607, 223.0], [386.096588, 736.0], [386.102814, 806.0], [386.536896, 71.0], [386.883698, 76.0], [387.099304, 141.0], [387.102509, 766.0], [414.09671, 676.0], [414.099915, 614.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 522.1363 Da; putative annotation: N/A; putative formula: C18H27N4O12P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC63:scan:420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346806", "EXTRACTSCAN": "25267", "SCANS": "25267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9444000010-48cccbcd0c9465bfee07"}, "peaks": [[61.141701, 114.0], [71.012199, 255.0], [74.7687, 105.0], [89.022697, 599.0], [91.903198, 999.0], [91.9095, 229.0], [101.022797, 255.0], [106.977997, 106.0], [113.023102, 224.0], [119.033798, 113.0], [119.697197, 108.0], [142.169006, 115.0], [145.155701, 127.0], [159.662003, 113.0], [221.065506, 502.0], [249.060593, 571.0], [253.492401, 115.0], [323.098694, 619.0], [337.918304, 142.0], [337.964294, 140.0], [386.556793, 126.0], [827.259827, 214.0], [863.239685, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 806.3388 Da; putative annotation: N/A; putative formula: C42H46N8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346807", "EXTRACTSCAN": "25268", "SCANS": "25268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-4900013340-ffc59802b506dedf8caa"}, "peaks": [[71.0131, 578.0], [74.894501, 96.0], [83.013199, 100.0], [85.028801, 224.0], [87.008202, 179.0], [87.702797, 103.0], [89.023697, 320.0], [97.0289, 128.0], [99.008102, 95.0], [101.023804, 594.0], [104.817398, 94.0], [113.023598, 771.0], [116.683601, 100.0], [116.928101, 128.0], [119.034103, 104.0], [124.015999, 222.0], [125.023804, 344.0], [127.191002, 102.0], [137.024094, 98.0], [141.016296, 584.0], [143.035004, 225.0], [153.016403, 178.0], [161.045502, 219.0], [234.601593, 98.0], [243.048996, 233.0], [335.015503, 101.0], [336.307098, 124.0], [489.286713, 176.0], [507.199707, 131.0], [524.802979, 109.0], [575.323181, 261.0], [611.345581, 527.0], [629.354614, 124.0], [633.328308, 212.0], [638.885315, 111.0], [651.33783, 299.0], [655.493103, 142.0], [727.530396, 96.0], [755.386719, 295.0], [773.398682, 999.0], [795.378784, 270.0], [813.389709, 418.0], [815.409729, 957.0], [837.383118, 113.0], [855.398071, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Blood Group B Trisaccharide (delta mass: 116.0108 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346808", "EXTRACTSCAN": "25269", "SCANS": "25269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0it9-8901372000-ed8f50ec99d64936c21c"}, "peaks": [[51.753502, 104.0], [56.788898, 104.0], [59.012798, 168.0], [63.165298, 103.0], [68.2164, 100.0], [68.6782, 102.0], [71.012703, 342.0], [72.992104, 902.0], [80.751297, 106.0], [83.260696, 99.0], [84.752098, 100.0], [85.028397, 244.0], [89.023201, 320.0], [97.644897, 95.0], [97.755699, 99.0], [99.007599, 390.0], [104.601303, 96.0], [106.992104, 113.0], [111.134201, 98.0], [113.0233, 917.0], [122.806297, 109.0], [127.039001, 396.0], [133.013, 244.0], [139.002502, 134.0], [143.624405, 121.0], [143.648407, 105.0], [145.049805, 664.0], [147.362396, 117.0], [166.016296, 108.0], [173.044403, 291.0], [175.024399, 123.0], [217.054398, 224.0], [217.065994, 123.0], [303.503906, 261.0], [319.102203, 105.0], [338.559296, 118.0], [453.124603, 681.0], [471.1362, 626.0], [507.134094, 140.0], [513.145203, 999.0], [525.145325, 838.0], [543.156128, 873.0], [551.070923, 107.0], [603.176697, 950.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 681.5497 Da; putative annotation: N/A; putative formula: C32H67N13O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.606000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SFG-WM_n:scan:4207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346809", "EXTRACTSCAN": "25270", "SCANS": "25270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-4935010100-1a26d18983c75890fc07"}, "peaks": [[78.958, 333.0], [89.0233, 878.0], [101.0233, 648.0], [112.1996, 218.0], [113.0233, 339.0], [143.033401, 210.0], [152.994705, 862.0], [161.044601, 221.0], [241.0112, 349.0], [281.248901, 208.0], [283.266815, 232.0], [293.379395, 191.0], [305.047791, 664.0], [309.281189, 999.0], [536.504822, 430.0], [665.498779, 269.0], [730.359985, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 278.1521 Da; putative annotation: N/A; putative formula: C11H19N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346810", "EXTRACTSCAN": "25271", "SCANS": "25271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-3900600000-bf9ba3b50b9201847e44"}, "peaks": [[69.594398, 41.0], [71.0131, 239.0], [85.0289, 55.0], [89.023598, 339.0], [101.023697, 216.0], [113.0233, 122.0], [113.766403, 45.0], [119.0345, 114.0], [127.076897, 46.0], [137.1978, 41.0], [138.561493, 44.0], [161.044998, 77.0], [173.546204, 649.0], [179.054794, 228.0], [223.123093, 46.0], [411.201691, 149.0], [457.206696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chromone-3-carboxylic acid (delta mass: 166.027 Da; putative annotation: N/A; putative formula: C8H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:11_CA_FE:scan:1559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346811", "EXTRACTSCAN": "25272", "SCANS": "25272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-1926000000-8264b9dd540804fba27f"}, "peaks": [[54.9384, 70.0], [66.113602, 71.0], [86.788902, 68.0], [88.084396, 68.0], [107.219002, 70.0], [109.028397, 92.0], [133.190506, 81.0], [136.013702, 79.0], [137.023407, 384.0], [161.0242, 149.0], [187.039902, 131.0], [189.018707, 586.0], [224.949402, 182.0], [279.217102, 76.0], [283.057007, 80.0], [293.046112, 101.0], [311.056702, 999.0], [355.044098, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyhippuric acid (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D4_NEG:scan:1340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346812", "EXTRACTSCAN": "25273", "SCANS": "25273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-2920000000-13143944cc3061caf545"}, "peaks": [[74.0243, 58.0], [93.033997, 460.0], [96.959198, 14.0], [100.003403, 451.0], [132.044495, 13.0], [150.055206, 742.0], [153.980804, 14.0], [173.470901, 27.0], [194.044907, 999.0], [230.011597, 61.0], [273.607605, 25.0], [274.001587, 511.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 18.0168 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2549:scan:3853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346813", "EXTRACTSCAN": "25274", "SCANS": "25274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-0659000000-d2426393b9a9f17b8828"}, "peaks": [[87.0578, 75.0], [109.016403, 42.0], [124.043701, 225.0], [127.047501, 182.0], [131.085297, 139.0], [145.098694, 291.0], [151.053207, 50.0], [181.096207, 217.0], [184.074005, 109.0], [216.1362, 356.0], [225.087097, 726.0], [313.131714, 214.0], [313.145599, 999.0], [331.069885, 147.0], [331.159302, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 623.5086 Da; putative annotation: N/A; putative formula: C33H65N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "882.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_33_HILICneg:scan:7928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346814", "EXTRACTSCAN": "25275", "SCANS": "25275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8c-3192000000-793665c57308c35e8e80"}, "peaks": [[78.959198, 768.0], [96.969803, 258.0], [98.285698, 142.0], [98.398201, 91.0], [152.996201, 443.0], [223.001602, 175.0], [241.012299, 999.0], [242.013901, 76.0], [259.02359, 102.0], [259.244385, 84.0], [281.248993, 735.0], [282.252411, 373.0], [283.264587, 752.0], [297.037109, 55.0], [303.233704, 653.0], [304.237213, 200.0], [315.049194, 60.0], [417.242615, 60.0], [418.250397, 32.0], [419.259491, 49.0], [579.292114, 67.0], [580.298584, 56.0], [581.309326, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 41.0267 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346815", "EXTRACTSCAN": "25276", "SCANS": "25276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9550000000-dda3e65e54484183b13a"}, "peaks": [[58.028099, 123.0], [58.0285, 368.0], [58.0289, 648.0], [58.0294, 853.0], [58.0298, 660.0], [58.030201, 371.0], [59.012501, 288.0], [59.012901, 473.0], [59.013401, 513.0], [59.013802, 338.0], [59.014198, 165.0], [71.013496, 146.0], [71.014099, 124.0], [73.028702, 165.0], [73.029297, 190.0], [73.0299, 160.0], [96.044601, 124.0], [96.045502, 148.0], [98.060097, 151.0], [98.061096, 170.0], [98.061996, 141.0], [100.0392, 133.0], [100.0401, 180.0], [100.0411, 167.0], [114.055496, 167.0], [114.056602, 174.0], [114.0578, 126.0], [114.936203, 130.0], [114.937401, 138.0], [123.899696, 140.0], [123.9011, 190.0], [123.902397, 189.0], [123.903702, 136.0], [126.055496, 166.0], [126.0569, 161.0], [138.054306, 167.0], [138.055801, 210.0], [138.057297, 182.0], [162.076096, 158.0], [162.078094, 165.0], [186.072998, 123.0], [186.075394, 207.0], [186.077896, 227.0], [186.080307, 167.0], [204.080093, 175.0], [204.082901, 489.0], [204.085602, 826.0], [204.088394, 999.0], [204.091202, 721.0], [204.093903, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of adrenaline - 40.0 eV (delta mass: 11.999 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346816", "EXTRACTSCAN": "25277", "SCANS": "25277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-0900000000-6e7d63c2bbe761d935be"}, "peaks": [[66.037003, 87.0], [80.050003, 168.0], [92.049599, 95.0], [105.057999, 18.0], [106.064301, 18.0], [107.0382, 158.0], [108.045601, 345.0], [121.0271, 20.0], [121.052002, 286.0], [122.032799, 89.0], [122.037598, 40.0], [122.060898, 578.0], [134.060806, 145.0], [136.040894, 21.0], [148.073395, 44.0], [148.113403, 240.0], [150.055801, 406.0], [150.089005, 22.0], [152.068893, 22.0], [161.052094, 91.0], [163.063004, 23.0], [164.070404, 999.0], [176.070206, 478.0], [176.107697, 286.0], [194.026505, 150.0], [194.082794, 375.0], [194.119904, 75.0], [194.139893, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1092.7242 Da; putative annotation: N/A; putative formula: C64H96N6O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1253.770000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SPC-WM_n:scan:4744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346817", "EXTRACTSCAN": "25278", "SCANS": "25278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-a3956f422ee1bac320f4"}, "peaks": [[85.028603, 125.0], [89.023697, 345.0], [94.649498, 61.0], [97.029099, 79.0], [100.039703, 231.0], [101.023598, 392.0], [113.023598, 999.0], [119.034599, 169.0], [143.034302, 182.0], [161.044998, 317.0], [179.056305, 152.0], [196.157806, 65.0], [221.065994, 146.0], [249.777603, 69.0], [305.037903, 184.0], [424.144989, 101.0], [431.030396, 76.0], [564.533325, 155.0], [705.95813, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 1236.7711 Da; putative annotation: N/A; putative formula: C62H112N2O22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1544.870000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:785_SPC-WM_n:scan:3840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346818", "EXTRACTSCAN": "25279", "SCANS": "25279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-6591000000-db4dea2e474a388ff96c"}, "peaks": [[83.012901, 92.0], [84.045403, 76.0], [84.456802, 56.0], [87.008003, 694.0], [89.023598, 111.0], [89.167198, 64.0], [109.780502, 63.0], [112.039803, 59.0], [113.023399, 121.0], [126.055199, 99.0], [142.050095, 118.0], [149.465607, 54.0], [154.050507, 239.0], [168.066193, 71.0], [170.044907, 75.0], [212.341003, 120.0], [212.365707, 353.0], [290.088287, 999.0], [305.047607, 123.0], [393.670288, 65.0], [644.464294, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 1032.6585 Da; putative annotation: N/A; putative formula: C59H92N4O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1213.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346819", "EXTRACTSCAN": "25280", "SCANS": "25280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-5910201000-f5c87bb0d8d7d0a915d5"}, "peaks": [[59.013199, 428.0], [65.947098, 49.0], [71.013199, 162.0], [73.028999, 209.0], [85.029198, 169.0], [86.000603, 91.0], [87.008301, 240.0], [89.023804, 111.0], [91.8918, 130.0], [101.0243, 128.0], [103.039902, 72.0], [108.3797, 50.0], [115.0401, 123.0], [121.392403, 62.0], [127.039902, 85.0], [131.035202, 295.0], [143.035095, 390.0], [145.0504, 164.0], [149.134003, 71.0], [163.061493, 287.0], [169.123398, 999.0], [205.070801, 384.0], [258.542694, 62.0], [326.344788, 63.0], [438.631287, 66.0], [479.24939, 680.0], [675.07373, 73.0], [675.395874, 466.0], [1177.423462, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 43.1044 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_icMERS_48HRS_E_LIPID_053_NEG_24Jun16_Legolas_HSS-T3_A925:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346820", "EXTRACTSCAN": "25281", "SCANS": "25281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053s-0920000000-0ffc40bd762deaee098c"}, "peaks": [[98.031502, 131.0], [124.824203, 219.0], [140.2323, 77.0], [167.268707, 100.0], [181.181702, 999.0], [182.0793, 255.0], [183.238297, 130.0], [197.123398, 534.0], [198.286896, 52.0], [199.350204, 332.0], [207.169693, 836.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\" (delta mass: 62.0005 Da; putative annotation: N/A; putative formula: CH2O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:2190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346821", "EXTRACTSCAN": "25282", "SCANS": "25282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1790000000-f4174c0b86fd3cb64b1d"}, "peaks": [[96.960503, 320.0], [108.023399, 56.0], [122.038696, 60.0], [124.009598, 121.0], [125.024696, 30.0], [136.019501, 142.0], [148.052902, 165.0], [159.044998, 393.0], [160.052902, 137.0], [175.075104, 430.0], [219.064896, 999.0], [237.081604, 188.0], [280.176514, 91.0], [281.044189, 182.0], [281.062805, 273.0], [281.091492, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 164.0841 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346822", "EXTRACTSCAN": "25283", "SCANS": "25283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9510000000-5209e29f36af8a1a40a4"}, "peaks": [[57.033699, 546.0], [59.012501, 999.0], [71.012398, 423.0], [72.992104, 563.0], [73.028397, 563.0], [83.048897, 473.0], [85.028297, 340.0], [87.008003, 730.0], [87.043701, 603.0], [90.538399, 321.0], [97.064598, 332.0], [99.0448, 350.0], [102.9319, 481.0], [109.064301, 339.0], [118.248596, 267.0], [123.042702, 317.0], [123.080101, 347.0], [125.059502, 359.0], [135.078003, 324.0], [137.060501, 357.0], [151.074997, 380.0], [161.476395, 293.0], [163.076797, 326.0], [207.098602, 276.0], [217.123505, 427.0], [341.124115, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 274.157 Da; putative annotation: N/A; putative formula: C17H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ168_neg_1:scan:3072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346823", "EXTRACTSCAN": "25284", "SCANS": "25284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9512400000-4fd0f9f894e7ac43b323"}, "peaks": [[57.033501, 532.0], [59.012699, 768.0], [71.012901, 410.0], [71.049103, 307.0], [72.069603, 197.0], [72.992104, 430.0], [73.028603, 515.0], [78.917702, 426.0], [79.956299, 476.0], [80.915901, 363.0], [80.964104, 354.0], [83.049103, 246.0], [85.028397, 358.0], [87.007698, 499.0], [95.049599, 223.0], [96.9589, 608.0], [97.064301, 346.0], [99.044197, 209.0], [104.868103, 204.0], [111.043999, 430.0], [111.081001, 226.0], [112.984497, 243.0], [113.023598, 371.0], [113.059303, 269.0], [123.079498, 283.0], [124.623802, 210.0], [125.059601, 350.0], [126.903397, 220.0], [139.075302, 227.0], [151.075195, 323.0], [153.090805, 227.0], [165.090805, 257.0], [189.128403, 225.0], [225.187103, 438.0], [246.419296, 198.0], [261.083191, 222.0], [273.149689, 244.0], [296.794189, 220.0], [317.211792, 225.0], [335.18399, 256.0], [356.560303, 227.0], [359.730988, 225.0], [361.203308, 496.0], [379.211304, 440.0], [405.1875, 252.0], [423.197296, 619.0], [431.167511, 346.0], [449.175903, 451.0], [467.187897, 960.0], [467.22229, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-NORMETANEPHRINE (delta mass: 117.9641 Da; putative annotation: N/A; putative formula: C3H3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:4525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346824", "EXTRACTSCAN": "25285", "SCANS": "25285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029j-2900000000-150fb2fe785cc296f6ee"}, "peaks": [[51.521, 71.0], [59.013, 225.0], [59.898899, 72.0], [60.992599, 87.0], [61.3722, 68.0], [62.061699, 74.0], [62.589199, 67.0], [67.460197, 84.0], [73.2836, 84.0], [73.43, 77.0], [77.762604, 69.0], [79.580002, 82.0], [91.628304, 80.0], [91.999702, 91.0], [101.024002, 129.0], [103.169296, 76.0], [112.985497, 104.0], [119.254898, 82.0], [123.008598, 200.0], [125.0243, 256.0], [138.032196, 330.0], [139.039902, 713.0], [149.045303, 557.0], [164.071594, 999.0], [166.252701, 93.0], [169.014008, 816.0], [194.114899, 87.0], [232.059006, 256.0], [280.178497, 85.0], [291.4422, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0295_2:scan:3762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346825", "EXTRACTSCAN": "25286", "SCANS": "25286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0970000000-e19e003dd011eeaea927"}, "peaks": [[61.8269, 15.0], [63.884899, 15.0], [67.000999, 17.0], [69.020401, 15.0], [71.012497, 18.0], [74.650703, 15.0], [75.007599, 31.0], [87.007202, 19.0], [130.086197, 445.0], [131.089294, 37.0], [135.052597, 17.0], [138.054504, 17.0], [142.684402, 16.0], [152.070694, 268.0], [157.746002, 17.0], [162.055099, 43.0], [164.070206, 21.0], [180.065903, 223.0], [181.068802, 21.0], [192.065903, 340.0], [207.025299, 17.0], [210.076599, 999.0], [210.085907, 12.0], [210.088501, 23.0], [211.079605, 50.0], [222.065094, 20.0], [222.076004, 85.0], [230.616699, 19.0], [240.087402, 30.0], [253.965698, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 180.0632 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_C5:scan:923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346826", "EXTRACTSCAN": "25287", "SCANS": "25287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p1-9521500000-e0aaf39fbf1695291baa"}, "peaks": [[57.259998, 190.0], [58.155899, 187.0], [59.0131, 211.0], [63.4296, 202.0], [71.013397, 236.0], [78.416801, 218.0], [83.050003, 303.0], [93.4244, 275.0], [95.3097, 244.0], [119.035202, 289.0], [124.709503, 270.0], [155.896896, 260.0], [189.092407, 502.0], [295.135101, 664.0], [313.147095, 312.0], [467.015991, 261.0], [475.195099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 165.0871 Da; putative annotation: N/A; putative formula: C4H7N9O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_95NEG:scan:5005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346827", "EXTRACTSCAN": "25288", "SCANS": "25288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-6900000000-ffa3876f9fad181c34ad"}, "peaks": [[52.852798, 148.0], [53.287102, 131.0], [54.4939, 150.0], [56.028301, 148.0], [71.013901, 192.0], [73.2033, 148.0], [75.008797, 238.0], [80.739197, 145.0], [85.029701, 661.0], [86.033096, 303.0], [95.014297, 288.0], [96.017197, 158.0], [99.009102, 248.0], [113.025101, 999.0], [114.028, 592.0], [115.003502, 159.0], [117.019897, 190.0], [128.531204, 164.0], [148.053604, 434.0], [149.057007, 637.0], [163.077301, 409.0], [164.080505, 612.0], [242.786804, 164.0], [340.114014, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 147.0684 Da; putative annotation: 3-Phenyl-.beta.-alanine; putative formula: C9H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346828", "EXTRACTSCAN": "25289", "SCANS": "25289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9601000000-1b8f9992e46eebdb015f"}, "peaks": [[59.012402, 268.0], [62.380699, 62.0], [69.235497, 60.0], [71.012299, 197.0], [72.991699, 134.0], [73.028297, 72.0], [75.007401, 461.0], [80.049103, 299.0], [82.397499, 58.0], [85.028198, 224.0], [85.427696, 57.0], [87.007202, 119.0], [98.001801, 63.0], [99.007004, 155.0], [113.023201, 180.0], [117.017998, 104.0], [119.037804, 71.0], [148.076096, 74.0], [152.183701, 72.0], [164.070602, 999.0], [164.1064, 136.0], [251.765198, 70.0], [260.093414, 177.0], [329.455505, 75.0], [340.102692, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1280.5352 Da; putative annotation: N/A; putative formula: C90H68N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1443.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C7_GC7_01_3117:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346829", "EXTRACTSCAN": "25290", "SCANS": "25290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1922000000-93fdaa4f9ca7803aeddb"}, "peaks": [[85.030701, 265.0], [87.009598, 351.0], [101.024399, 355.0], [103.037903, 241.0], [109.030197, 218.0], [111.0439, 114.0], [113.0252, 917.0], [115.0392, 116.0], [119.036697, 148.0], [125.023804, 193.0], [127.040901, 514.0], [143.036102, 505.0], [145.050995, 134.0], [151.037994, 143.0], [155.032806, 191.0], [161.0448, 253.0], [163.0616, 999.0], [164.062897, 115.0], [167.033401, 146.0], [205.074005, 183.0], [229.080002, 139.0], [231.087494, 135.0], [247.080795, 115.0], [289.093994, 150.0], [689.344116, 240.0], [707.365784, 129.0], [835.406128, 253.0], [853.400024, 208.0], [859.396729, 112.0], [963.446106, 155.0], [981.468323, 198.0], [1005.461487, 134.0], [1023.455322, 194.0], [1065.469971, 252.0], [1066.481445, 114.0], [1107.469849, 158.0], [1125.48877, 148.0], [1167.51001, 134.0], [1193.502563, 214.0], [1235.540771, 139.0], [1253.491821, 128.0], [1253.55896, 222.0], [1254.553223, 240.0], [1295.571045, 125.0], [1313.573242, 167.0], [1337.548828, 163.0], [1355.585327, 317.0], [1356.587036, 142.0], [1397.598389, 268.0], [1398.614502, 398.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 148.089 Da; putative annotation: N/A; putative formula: C10H12O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_094:scan:2335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346830", "EXTRACTSCAN": "25291", "SCANS": "25291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a73-6920000000-dab819491ce6f342dab8"}, "peaks": [[57.033401, 811.0], [59.012699, 950.0], [69.033798, 196.0], [71.049797, 234.0], [72.991898, 315.0], [73.028198, 387.0], [83.049301, 192.0], [85.027802, 355.0], [87.007103, 397.0], [87.044296, 185.0], [95.0495, 213.0], [97.028198, 205.0], [97.064499, 282.0], [99.043602, 330.0], [107.048798, 219.0], [109.064903, 196.0], [111.043503, 281.0], [111.080902, 147.0], [113.022797, 147.0], [113.0597, 168.0], [121.065002, 246.0], [123.043999, 152.0], [123.080101, 231.0], [125.059196, 210.0], [135.079605, 365.0], [137.059799, 196.0], [137.096298, 233.0], [139.075806, 213.0], [147.079605, 234.0], [149.095398, 404.0], [151.074707, 211.0], [161.095505, 238.0], [163.110703, 145.0], [165.126205, 212.0], [175.078796, 185.0], [175.111206, 999.0], [175.145004, 166.0], [177.091797, 217.0], [177.123993, 161.0], [191.106995, 262.0], [193.121994, 890.0], [193.1577, 144.0], [219.100204, 432.0], [219.139297, 283.0], [237.110397, 334.0], [237.154907, 175.0], [263.132996, 162.0], [281.092102, 173.0], [281.143707, 211.0], [325.131989, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 563.5262 Da; putative annotation: N/A; putative formula: C36H69NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.582000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_CSHneg_Sa_13:scan:3634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346831", "EXTRACTSCAN": "25292", "SCANS": "25292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikl-6910050400-fe56424c3b34c20ed449"}, "peaks": [[71.012299, 517.0], [85.027802, 52.0], [89.022797, 684.0], [96.897598, 57.0], [97.297401, 51.0], [101.022697, 714.0], [109.7733, 46.0], [113.022797, 302.0], [114.660202, 62.0], [118.2491, 49.0], [119.033302, 494.0], [143.0327, 60.0], [167.085693, 49.0], [179.052902, 60.0], [212.723404, 57.0], [253.252808, 211.0], [562.517883, 756.0], [580.528503, 339.0], [742.580505, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 3.019 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "92.043400", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegc:scan:1807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346832", "EXTRACTSCAN": "25293", "SCANS": "25293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9000000000-0347cea7f396dba6bb09"}, "peaks": [[58.005501, 951.0], [59.008999, 32.0], [59.013302, 982.0], [60.016602, 38.0], [60.992599, 21.0], [61.017601, 12.0], [65.039299, 10.0], [71.013496, 330.0], [72.016899, 18.0], [72.992798, 999.0], [73.996101, 33.0], [74.990501, 12.0], [75.008499, 17.0], [87.008698, 11.0], [89.024399, 295.0], [90.027802, 14.0], [91.040001, 163.0], [92.050697, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 314.116 Da; putative annotation: N/A; putative formula: C10H24N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346833", "EXTRACTSCAN": "25294", "SCANS": "25294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-7930010000-1ee8f197d445f44a3b9a"}, "peaks": [[57.033501, 254.0], [59.012901, 619.0], [71.012802, 359.0], [72.991997, 778.0], [73.028503, 986.0], [75.007698, 478.0], [81.0336, 267.0], [83.0131, 227.0], [85.028603, 320.0], [87.007797, 545.0], [97.028198, 325.0], [99.007797, 367.0], [99.044403, 301.0], [101.023598, 222.0], [107.049301, 276.0], [109.028603, 275.0], [109.064903, 214.0], [111.0075, 324.0], [111.044296, 444.0], [112.984596, 222.0], [113.023399, 267.0], [115.038803, 269.0], [115.919899, 327.0], [116.927498, 440.0], [121.064903, 279.0], [123.043602, 422.0], [133.065704, 214.0], [135.044296, 279.0], [137.059097, 414.0], [139.0392, 266.0], [149.059692, 373.0], [151.0392, 341.0], [160.840195, 215.0], [161.060699, 219.0], [165.054504, 382.0], [177.091904, 222.0], [179.070908, 216.0], [215.071396, 208.0], [221.036804, 651.0], [221.062698, 316.0], [227.107803, 239.0], [229.086105, 218.0], [241.088196, 229.0], [243.102798, 260.0], [285.112488, 215.0], [297.112488, 215.0], [313.108093, 288.0], [345.129303, 215.0], [433.153687, 263.0], [509.195099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Phe (delta mass: 290.1091 Da; putative annotation: N/A; putative formula: C15H18N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:28:scan:2730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346834", "EXTRACTSCAN": "25295", "SCANS": "25295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0690000000-7a32d871e992e74dc92b"}, "peaks": [[107.0261, 19.0], [109.041801, 60.0], [127.051903, 665.0], [147.0448, 42.0], [164.070602, 21.0], [229.134506, 19.0], [231.113098, 20.0], [275.104004, 999.0], [307.112213, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 92.0627 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep2:scan:2117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346835", "EXTRACTSCAN": "25296", "SCANS": "25296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5i-6950000000-e115f7212bc6fa688836"}, "peaks": [[57.0345, 162.0], [59.013699, 307.0], [71.014, 98.0], [72.993103, 134.0], [75.008797, 648.0], [78.959198, 93.0], [79.957397, 136.0], [80.965302, 111.0], [81.0345, 70.0], [83.050301, 487.0], [85.029602, 162.0], [87.008797, 157.0], [97.029503, 93.0], [99.045303, 110.0], [113.024803, 93.0], [116.928596, 84.0], [125.061096, 166.0], [127.040497, 138.0], [127.076302, 71.0], [135.081696, 74.0], [137.061005, 111.0], [137.097305, 81.0], [138.056305, 420.0], [139.059494, 528.0], [139.076599, 96.0], [145.942001, 142.0], [151.076706, 120.0], [151.113205, 153.0], [153.055893, 111.0], [153.067093, 72.0], [153.092102, 346.0], [155.107803, 72.0], [165.039001, 232.0], [168.0672, 90.0], [181.050903, 111.0], [183.913803, 217.0], [195.102997, 141.0], [197.082397, 109.0], [211.098099, 175.0], [213.077301, 98.0], [213.113602, 155.0], [219.861206, 97.0], [229.108902, 131.0], [257.023712, 94.0], [257.067596, 135.0], [257.088501, 150.0], [257.103394, 999.0], [257.116089, 102.0], [257.138885, 118.0], [257.23819, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 77.9734 Da; putative annotation: N/A; putative formula: C4H-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_2_T10_NEG:scan:4810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346836", "EXTRACTSCAN": "25297", "SCANS": "25297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2910000000-fb665d2ce90d734e50b5"}, "peaks": [[68.049301, 83.0], [68.049797, 111.0], [68.0504, 107.0], [68.050903, 74.0], [73.982498, 89.0], [73.983101, 100.0], [73.983704, 77.0], [96.043503, 139.0], [96.044403, 246.0], [96.045303, 320.0], [96.046204, 255.0], [96.047096, 152.0], [114.055298, 84.0], [114.056396, 82.0], [124.0737, 74.0], [124.074997, 134.0], [124.076302, 250.0], [124.077599, 204.0], [124.078903, 102.0], [130.865005, 70.0], [139.003403, 68.0], [142.047501, 69.0], [142.049103, 127.0], [142.050705, 240.0], [142.052307, 149.0], [142.053894, 97.0], [156.062805, 73.0], [156.064697, 125.0], [156.066498, 152.0], [156.068405, 131.0], [156.070206, 76.0], [158.061996, 66.0], [158.063904, 94.0], [158.065796, 90.0], [168.059998, 127.0], [168.062103, 422.0], [168.064194, 749.0], [168.066193, 999.0], [168.068298, 795.0], [168.070404, 464.0], [168.072403, 157.0], [202.054504, 74.0], [212.056305, 71.0], [216.769394, 66.0], [216.7724, 77.0], [246.037292, 93.0], [246.040894, 204.0], [246.044601, 259.0], [246.048294, 135.0], [246.051895, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 108.0494 Da; putative annotation: N/A; putative formula: C7H9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346837", "EXTRACTSCAN": "25298", "SCANS": "25298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9710200000-0b3781c0796115329021"}, "peaks": [[57.033501, 231.0], [59.012699, 412.0], [71.012703, 413.0], [72.992203, 618.0], [73.028503, 478.0], [75.007797, 469.0], [85.028503, 514.0], [87.007599, 543.0], [87.044098, 246.0], [89.023598, 238.0], [89.306999, 174.0], [95.049301, 312.0], [97.028198, 333.0], [99.044197, 277.0], [101.0233, 381.0], [109.028999, 267.0], [109.0653, 181.0], [111.008003, 216.0], [111.044098, 434.0], [113.023499, 350.0], [113.058601, 192.0], [115.0392, 194.0], [115.976196, 194.0], [123.043602, 218.0], [125.060501, 260.0], [128.647293, 199.0], [137.059998, 268.0], [139.038803, 220.0], [141.054596, 237.0], [151.075806, 189.0], [153.789001, 183.0], [163.0755, 230.0], [167.002701, 205.0], [225.768494, 307.0], [252.482605, 189.0], [261.115112, 259.0], [413.137512, 238.0], [449.151703, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 162.0574 Da; putative annotation: N/A; putative formula: C4H10N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS316:20101205_26_neg_29:scan:845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346838", "EXTRACTSCAN": "25299", "SCANS": "25299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0126900000-ac488556fd80ee92b392"}, "peaks": [[187.097595, 40.0], [196.9272, 168.0], [275.077209, 93.0], [277.915802, 34.0], [287.078003, 131.0], [305.088593, 607.0], [355.368805, 46.0], [357.687286, 42.0], [365.108795, 153.0], [458.058289, 32.0], [483.700104, 80.0], [485.153198, 999.0], [503.165894, 51.0], [587.700378, 41.0], [633.575195, 38.0], [656.279175, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 428.0997 Da; putative annotation: N/A; putative formula: C18H17N6O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346839", "EXTRACTSCAN": "25300", "SCANS": "25300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2609000000-cd9c5442b7d4cb1638b3"}, "peaks": [[50.829201, 28.0], [54.4809, 28.0], [59.0135, 33.0], [72.992897, 48.0], [85.029404, 48.0], [92.062798, 83.0], [113.0243, 215.0], [116.737198, 39.0], [164.970001, 35.0], [169.425903, 38.0], [169.7677, 41.0], [175.025299, 64.0], [185.466797, 36.0], [193.035507, 298.0], [226.521194, 39.0], [329.131897, 55.0], [333.614685, 38.0], [357.124695, 999.0], [377.403503, 47.0], [401.115692, 68.0], [503.149994, 39.0], [548.156189, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 62.0522 Da; putative annotation: N/A; putative formula: C6H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ52_neg_1:scan:663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346840", "EXTRACTSCAN": "25301", "SCANS": "25301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ej-9811100000-4c692997ace5be9c377d"}, "peaks": [[57.0336, 343.0], [59.012699, 695.0], [69.033302, 237.0], [71.012703, 371.0], [72.992104, 870.0], [73.028297, 332.0], [75.007797, 314.0], [79.956398, 208.0], [80.964302, 241.0], [83.049004, 340.0], [85.028297, 597.0], [87.007599, 620.0], [87.044098, 227.0], [95.049202, 278.0], [96.9589, 413.0], [97.028503, 448.0], [99.043999, 296.0], [101.0233, 257.0], [109.064903, 250.0], [111.043701, 373.0], [111.965797, 195.0], [113.023598, 354.0], [113.059601, 222.0], [115.039101, 314.0], [121.064499, 181.0], [123.044296, 256.0], [123.081001, 218.0], [125.022903, 234.0], [125.0597, 310.0], [126.903801, 374.0], [127.039703, 220.0], [135.044403, 185.0], [135.080902, 369.0], [149.096298, 369.0], [151.0755, 227.0], [153.054703, 230.0], [153.091202, 184.0], [163.075302, 219.0], [181.084, 214.0], [189.092194, 214.0], [193.123505, 241.0], [219.138199, 209.0], [220.041107, 745.0], [221.081696, 208.0], [281.499786, 202.0], [303.161407, 202.0], [369.075897, 268.0], [387.125, 336.0], [413.106201, 312.0], [431.112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 284.1054 Da; putative annotation: N/A; putative formula: C10H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:1839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346841", "EXTRACTSCAN": "25302", "SCANS": "25302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9330100000-82db1bf86c503679bfbe"}, "peaks": [[51.057999, 248.0], [57.033501, 377.0], [57.8797, 225.0], [59.012901, 720.0], [63.653, 234.0], [71.012703, 296.0], [72.992104, 564.0], [73.028297, 972.0], [75.007797, 525.0], [83.012901, 262.0], [85.028297, 417.0], [87.007401, 644.0], [95.049301, 296.0], [97.028397, 566.0], [99.044296, 283.0], [107.049301, 261.0], [108.278603, 238.0], [111.0438, 354.0], [116.927299, 468.0], [123.043503, 286.0], [151.039307, 296.0], [163.076004, 344.0], [191.071106, 377.0], [201.091599, 287.0], [203.107193, 267.0], [211.110901, 325.0], [219.065308, 250.0], [225.670303, 419.0], [241.085297, 286.0], [257.083588, 269.0], [259.09729, 271.0], [283.098206, 349.0], [327.123993, 370.0], [479.1604, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 304.1317 Da; putative annotation: N/A; putative formula: C17H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346842", "EXTRACTSCAN": "25303", "SCANS": "25303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-8920100000-3d0007f868ac00261f5f"}, "peaks": [[57.033298, 279.0], [59.012901, 566.0], [71.012802, 380.0], [72.992104, 788.0], [73.028603, 999.0], [75.007797, 409.0], [81.033501, 224.0], [83.049004, 274.0], [85.028503, 505.0], [87.007896, 848.0], [87.044098, 227.0], [95.049103, 379.0], [97.028297, 708.0], [99.007698, 274.0], [99.044197, 332.0], [101.023003, 383.0], [107.0495, 225.0], [109.028099, 301.0], [111.044098, 393.0], [113.023399, 334.0], [113.059601, 286.0], [115.039101, 246.0], [121.064697, 239.0], [123.043999, 362.0], [125.023499, 445.0], [125.059799, 380.0], [135.080902, 225.0], [137.059906, 565.0], [139.038895, 279.0], [151.039795, 223.0], [151.075699, 395.0], [153.055206, 382.0], [155.033997, 259.0], [163.076294, 332.0], [169.049606, 282.0], [175.0746, 257.0], [179.070999, 297.0], [199.113403, 240.0], [203.106903, 216.0], [205.086197, 467.0], [209.079605, 281.0], [217.087601, 276.0], [225.928299, 332.0], [245.117706, 283.0], [287.129791, 249.0], [303.122589, 216.0], [331.116913, 237.0], [407.177612, 268.0], [439.197601, 296.0], [485.169403, 777.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 578.2189 Da; putative annotation: N/A; putative formula: C32H39N2O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:3885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346843", "EXTRACTSCAN": "25304", "SCANS": "25304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvl-3913400000-49d7b632f86102e93923"}, "peaks": [[67.313301, 62.0], [73.690697, 66.0], [83.012604, 81.0], [86.702202, 56.0], [87.007698, 365.0], [89.0233, 145.0], [94.452103, 56.0], [101.023499, 140.0], [101.0597, 604.0], [109.966003, 56.0], [113.0233, 215.0], [115.075302, 272.0], [119.033897, 75.0], [132.477097, 55.0], [143.070206, 74.0], [148.319702, 58.0], [160.4646, 68.0], [161.044601, 175.0], [166.200104, 57.0], [169.047806, 321.0], [169.054596, 68.0], [179.055496, 112.0], [221.908401, 81.0], [237.380402, 62.0], [243.035797, 132.0], [256.702698, 66.0], [287.658386, 63.0], [323.097809, 298.0], [341.107605, 519.0], [343.921692, 57.0], [425.166107, 999.0], [493.154602, 279.0], [533.905823, 66.0], [576.57959, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 17.9046 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:6_Schmitt_Kopplin_A5M_Neg_MS2_1_28_07_2021:scan:1090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346844", "EXTRACTSCAN": "25305", "SCANS": "25305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mo-2956000000-ac42f041f87caa3b118e"}, "peaks": [[59.013199, 333.0], [67.017899, 333.0], [85.028603, 333.0], [87.0084, 333.0], [93.032402, 333.0], [93.0354, 333.0], [95.050102, 333.0], [121.0289, 666.0], [121.031097, 333.0], [121.032204, 333.0], [121.039001, 333.0], [121.0625, 333.0], [123.082901, 333.0], [133.065399, 500.0], [152.063995, 333.0], [153.055893, 333.0], [163.078094, 333.0], [165.016296, 333.0], [165.018906, 666.0], [165.020203, 666.0], [165.093597, 500.0], [191.1082, 500.0], [197.060196, 832.0], [197.063095, 333.0], [197.064499, 333.0], [205.087494, 333.0], [205.125504, 333.0], [223.042404, 333.0], [241.037292, 333.0], [241.048294, 666.0], [241.051498, 999.0], [241.054703, 666.0], [247.093307, 333.0], [267.088104, 333.0], [285.040405, 333.0], [285.085205, 333.0], [285.143799, 333.0], [311.11319, 333.0], [311.118591, 333.0], [311.120392, 333.0], [329.071991, 333.0], [329.086792, 666.0], [329.094208, 832.0], [329.0979, 333.0], [329.105286, 333.0], [329.116486, 500.0], [329.122009, 333.0], [329.125702, 500.0], [329.127502, 500.0], [329.134888, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060137:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346845", "EXTRACTSCAN": "25306", "SCANS": "25306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-6e23d3cb5f9731e780f9"}, "peaks": [[119.050102, 20.0], [131.049805, 11.0], [131.476105, 10.0], [131.505493, 14.0], [133.065704, 46.0], [147.0448, 73.0], [148.076508, 159.0], [176.071396, 999.0], [177.074402, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 246.1094 Da; putative annotation: N/A; putative formula: C15H20O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:11060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346846", "EXTRACTSCAN": "25307", "SCANS": "25307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l6-9766000000-2a1e1734156c6f29ace0"}, "peaks": [[53.0616, 41.0], [55.7356, 42.0], [56.133801, 40.0], [59.013199, 116.0], [68.426102, 39.0], [70.046898, 47.0], [71.346497, 42.0], [73.728203, 39.0], [79.957001, 44.0], [80.964897, 179.0], [83.050003, 724.0], [83.275703, 38.0], [84.240303, 39.0], [85.029198, 45.0], [89.024002, 66.0], [94.793503, 41.0], [94.980797, 54.0], [95.279404, 46.0], [101.060699, 72.0], [109.029602, 104.0], [113.024498, 74.0], [115.076599, 125.0], [121.029503, 415.0], [126.121002, 47.0], [136.656006, 46.0], [147.045395, 58.0], [148.991699, 46.0], [151.331207, 42.0], [164.986496, 56.0], [169.013794, 101.0], [171.1026, 85.0], [178.649399, 47.0], [189.092102, 82.0], [193.073303, 50.0], [197.312195, 44.0], [204.079193, 96.0], [205.087204, 249.0], [219.102707, 613.0], [220.1064, 148.0], [238.252899, 43.0], [268.286499, 44.0], [285.284393, 51.0], [341.139496, 999.0], [342.142609, 243.0], [359.264587, 55.0], [412.713104, 50.0], [448.085999, 48.0], [578.474487, 59.0], [581.500793, 49.0], [605.223877, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-3-(4-Hydroxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 296.2351 Da; putative annotation: N/A; putative formula: C18H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-27:scan:2535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346847", "EXTRACTSCAN": "25308", "SCANS": "25308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190040000-71af6a8dad0ef0f3b2c6"}, "peaks": [[60.577099, 66.0], [62.998901, 18.0], [70.800797, 17.0], [108.2061, 16.0], [116.9282, 74.0], [141.3685, 17.0], [192.065903, 29.0], [202.738205, 16.0], [206.989594, 17.0], [236.071304, 999.0], [236.255295, 17.0], [237.075104, 121.0], [318.333008, 18.0], [320.576202, 17.0], [327.183014, 18.0], [349.007812, 21.0], [364.845306, 24.0], [368.977203, 22.0], [401.218903, 31.0], [402.2211, 20.0], [457.329407, 42.0], [492.999115, 25.0], [530.307922, 310.0], [531.305298, 222.0], [532.3078, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 64.0109 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ141_neg_1:scan:1564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346848", "EXTRACTSCAN": "25309", "SCANS": "25309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dj-9510020000-4aaa47c4e4ce50d21930"}, "peaks": [[57.0336, 431.0], [59.012901, 893.0], [63.012001, 207.0], [66.923302, 208.0], [69.033798, 246.0], [71.012901, 373.0], [71.048698, 259.0], [71.908203, 202.0], [72.072998, 209.0], [72.4104, 213.0], [72.992203, 514.0], [73.028603, 286.0], [85.028503, 262.0], [87.007797, 457.0], [96.959198, 867.0], [99.008003, 302.0], [101.023003, 282.0], [107.048698, 258.0], [109.028999, 244.0], [111.044502, 371.0], [116.927902, 572.0], [121.3498, 232.0], [125.024399, 262.0], [135.080994, 298.0], [136.018204, 237.0], [137.059692, 307.0], [149.761093, 232.0], [168.873993, 230.0], [177.091202, 321.0], [203.106796, 266.0], [225.126801, 447.0], [225.149796, 269.0], [523.180176, 328.0], [549.185303, 266.0], [567.184875, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 794.4467 Da; putative annotation: N/A; putative formula: C43H62N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.508000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool1_20230523050905:scan:3190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346849", "EXTRACTSCAN": "25310", "SCANS": "25310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-8930000005-050a4bc156ff4633504f"}, "peaks": [[71.012604, 567.0], [71.5103, 225.0], [71.722702, 204.0], [73.028297, 203.0], [85.028297, 526.0], [95.711601, 183.0], [99.007599, 203.0], [101.023102, 368.0], [105.211403, 194.0], [113.023201, 457.0], [113.7537, 214.0], [123.2799, 207.0], [126.718697, 240.0], [141.917892, 221.0], [163.060196, 280.0], [220.483002, 951.0], [812.720581, 205.0], [936.571777, 241.0], [957.503418, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroquinidine (delta mass: 416.3072 Da; putative annotation: N/A; putative formula: C22H44N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.499000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090267:Blank_30mg_LC_neg_Direct:scan:9364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346850", "EXTRACTSCAN": "25311", "SCANS": "25311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5948000000-e15ec5ae9c1bc29d7a3d"}, "peaks": [[53.8461, 94.0], [76.183899, 103.0], [77.854698, 84.0], [79.957397, 285.0], [81.911797, 93.0], [119.0513, 113.0], [138.674393, 116.0], [154.661804, 107.0], [183.012299, 629.0], [189.799194, 101.0], [219.591599, 237.0], [219.613693, 142.0], [271.335114, 111.0], [325.184998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 83.9383 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:PLASMA_Frag_neg_NEG:scan:1419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346851", "EXTRACTSCAN": "25312", "SCANS": "25312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9800000000-20d08fc8971578248379"}, "peaks": [[66.0336, 94.0], [66.033897, 193.0], [66.034203, 286.0], [66.034401, 252.0], [66.034698, 153.0], [72.008499, 70.0], [73.028503, 140.0], [73.028801, 226.0], [73.028999, 231.0], [73.029297, 152.0], [73.029602, 77.0], [74.0233, 140.0], [74.023598, 325.0], [74.023903, 524.0], [74.0242, 559.0], [74.024498, 374.0], [74.024803, 190.0], [79.956703, 133.0], [79.957001, 134.0], [80.963898, 70.0], [80.964203, 147.0], [80.9645, 229.0], [80.964897, 223.0], [80.965202, 139.0], [93.033401, 92.0], [93.033897, 162.0], [93.034302, 195.0], [93.034698, 135.0], [132.044296, 69.0], [132.044998, 136.0], [132.045807, 128.0], [134.058701, 106.0], [134.059494, 367.0], [134.060196, 692.0], [134.060898, 999.0], [134.061707, 890.0], [134.062393, 545.0], [134.063095, 227.0], [134.864594, 120.0], [134.865295, 145.0], [134.866104, 105.0], [136.861206, 77.0], [136.862, 136.0], [136.862701, 176.0], [136.863495, 138.0], [136.864304, 82.0], [178.049606, 111.0], [178.050705, 151.0], [178.051895, 121.0], [178.052994, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 811.6523 Da; putative annotation: N/A; putative formula: C51H89NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "990.708000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346852", "EXTRACTSCAN": "25313", "SCANS": "25313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw3-2900001000-b26dac1e3f364f402544"}, "peaks": [[89.023499, 999.0], [101.023499, 949.0], [113.023804, 790.0], [113.299301, 148.0], [114.993896, 151.0], [119.033897, 331.0], [143.033905, 450.0], [179.054901, 325.0], [305.047699, 308.0], [547.039612, 188.0], [620.594177, 226.0], [683.83313, 209.0], [893.273193, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 132.004 Da; putative annotation: N/A; putative formula: C8H4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF-99NEG:scan:3054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346853", "EXTRACTSCAN": "25314", "SCANS": "25314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-2908100000-83773dacc943f0476d63"}, "peaks": [[53.847, 40.0], [55.077999, 46.0], [58.521801, 39.0], [80.761902, 42.0], [83.263901, 39.0], [83.3032, 43.0], [89.024803, 53.0], [91.973099, 37.0], [93.608101, 45.0], [94.066498, 91.0], [101.768898, 43.0], [105.019798, 107.0], [108.090202, 43.0], [120.045898, 154.0], [120.082397, 46.0], [121.049301, 52.0], [138.0569, 534.0], [139.060104, 268.0], [140.072098, 67.0], [149.490799, 48.0], [163.7901, 38.0], [173.076599, 312.0], [174.079407, 165.0], [182.083603, 50.0], [215.063293, 42.0], [312.140686, 102.0], [313.144196, 252.0], [331.435913, 40.0], [338.156586, 48.0], [340.934113, 43.0], [356.167511, 200.0], [357.170685, 999.0], [373.164886, 65.0], [445.187286, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole-3-butyric acid CollisionEnergy:205060 (delta mass: 5.7494 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.837000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep1:scan:6409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346854", "EXTRACTSCAN": "25315", "SCANS": "25315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1490000000-a4128f87511c0ab33481"}, "peaks": [[47.413101, 13.0], [50.5201, 14.0], [51.541599, 14.0], [54.326801, 13.0], [59.493301, 15.0], [59.565498, 16.0], [61.374401, 12.0], [61.988499, 38.0], [63.737099, 13.0], [69.145699, 15.0], [69.5662, 14.0], [74.211899, 13.0], [79.000397, 13.0], [101.941101, 100.0], [117.936096, 58.0], [125.873596, 44.0], [127.870201, 113.0], [142.275696, 13.0], [145.931, 82.0], [148.807495, 20.0], [152.337006, 13.0], [154.156494, 13.0], [161.109406, 14.0], [162.839096, 31.0], [163.847702, 53.0], [163.928299, 32.0], [163.986298, 24.0], [179.936996, 36.0], [201.070602, 19.0], [202.078705, 999.0], [203.082504, 134.0], [204.118393, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 143.0604 Da; putative annotation: N/A; putative formula: C7H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:4918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346855", "EXTRACTSCAN": "25316", "SCANS": "25316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3961000000-d1fd97a5eb47185a968c"}, "peaks": [[57.033798, 107.0], [59.014198, 107.0], [61.1031, 92.0], [73.0261, 322.0], [81.030899, 92.0], [87.005898, 107.0], [89.021797, 215.0], [95.014702, 92.0], [97.026703, 322.0], [97.753403, 92.0], [100.039902, 107.0], [101.022003, 999.0], [103.000702, 92.0], [112.036499, 92.0], [113.029404, 92.0], [115.035896, 107.0], [119.032799, 429.0], [121.604103, 92.0], [126.9953, 92.0], [141.017395, 92.0], [142.050705, 107.0], [143.039001, 107.0], [147.0298, 92.0], [155.034302, 92.0], [160.057999, 537.0], [161.049896, 429.0], [164.9776, 92.0], [179.058807, 92.0], [192.987595, 92.0], [202.070908, 429.0], [203.052902, 92.0], [220.085693, 322.0], [221.072906, 92.0], [221.938904, 92.0], [226.968796, 92.0], [241.024704, 92.0], [256.96521, 107.0], [262.086304, 782.0], [262.953888, 92.0], [264.240814, 92.0], [264.562988, 92.0], [274.989105, 107.0], [287.005493, 92.0], [296.959106, 92.0], [303.068909, 92.0], [304.112091, 322.0], [310.005096, 215.0], [322.119812, 107.0], [329.935303, 92.0], [483.99469, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 42.9946 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:6209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346856", "EXTRACTSCAN": "25317", "SCANS": "25317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2910000000-13d3c13ed262bb25114b"}, "peaks": [[55.7467, 56.0], [55.759102, 50.0], [56.8881, 56.0], [64.306198, 58.0], [74.592903, 58.0], [74.990402, 105.0], [76.496696, 59.0], [88.611504, 56.0], [94.735001, 51.0], [95.237602, 56.0], [103.315804, 65.0], [111.974701, 61.0], [119.050102, 61.0], [136.991196, 134.0], [156.360504, 80.0], [163.039993, 391.0], [173.024399, 72.0], [180.821503, 61.0], [191.035004, 999.0], [192.038498, 212.0], [222.621796, 72.0], [228.431305, 68.0], [235.024796, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 635.6125 Da; putative annotation: N/A; putative formula: C43H77N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "874.695000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_64:scan:33386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346857", "EXTRACTSCAN": "25318", "SCANS": "25318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-0040000090-670ed1e7635d13ee7caf"}, "peaks": [[239.090103, 999.0], [796.178589, 49.0], [814.642578, 396.0], [815.663208, 628.0], [815.817505, 217.0], [828.687683, 563.0], [829.689697, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 144.0217 Da; putative annotation: Umbelliferone - 20eV; putative formula: C9H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346858", "EXTRACTSCAN": "25319", "SCANS": "25319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-b1ec32a945113dbc4ffe"}, "peaks": [[55.018002, 18.0], [57.033699, 32.0], [59.013, 156.0], [65.002502, 80.0], [71.013199, 120.0], [72.992401, 12.0], [74.024101, 10.0], [75.008003, 58.0], [77.038902, 12.0], [79.956596, 31.0], [85.029099, 129.0], [87.008202, 40.0], [89.023697, 10.0], [89.039299, 92.0], [92.084, 32.0], [95.013298, 31.0], [95.049896, 107.0], [99.0084, 66.0], [105.034698, 11.0], [113.024498, 174.0], [117.0345, 61.0], [119.050301, 18.0], [123.045097, 151.0], [133.029495, 361.0], [134.0327, 43.0], [161.024506, 999.0], [162.027893, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 176.0325 Da; putative annotation: D-Glucuronic acid; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346859", "EXTRACTSCAN": "25320", "SCANS": "25320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7l-2901000000-3ed57dfb083d5bd43ea4"}, "peaks": [[56.826401, 253.0], [61.752102, 244.0], [70.3414, 240.0], [87.007797, 383.0], [105.004097, 312.0], [106.974998, 281.0], [108.227798, 334.0], [113.023102, 432.0], [115.002403, 465.0], [131.033997, 552.0], [157.013107, 361.0], [175.0242, 999.0], [193.034698, 912.0], [221.550201, 363.0], [306.200806, 289.0], [340.045502, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 290.1156 Da; putative annotation: N/A; putative formula: C11H15N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:1566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346860", "EXTRACTSCAN": "25321", "SCANS": "25321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9651200000-5e6e483c7efb5aa9bf84"}, "peaks": [[57.033401, 362.0], [59.012699, 537.0], [71.012703, 195.0], [72.992104, 456.0], [73.028297, 586.0], [75.007599, 241.0], [78.957802, 171.0], [80.964104, 246.0], [81.033401, 187.0], [83.012703, 173.0], [85.028198, 362.0], [87.0075, 621.0], [97.028503, 370.0], [99.007797, 250.0], [99.044098, 268.0], [101.023201, 196.0], [109.028503, 174.0], [109.064201, 199.0], [111.044098, 191.0], [113.0233, 243.0], [115.039001, 170.0], [115.919701, 171.0], [116.927498, 334.0], [123.0439, 216.0], [125.023399, 180.0], [149.059692, 222.0], [157.099106, 177.0], [160.841095, 332.0], [165.054398, 195.0], [173.097107, 181.0], [175.074997, 184.0], [187.075302, 168.0], [189.091599, 237.0], [215.1082, 219.0], [217.086395, 198.0], [218.894394, 999.0], [229.086899, 224.0], [241.121994, 169.0], [243.103806, 175.0], [245.117096, 167.0], [257.11911, 232.0], [259.097809, 204.0], [259.133209, 291.0], [273.11319, 184.0], [289.108002, 217.0], [303.152802, 240.0], [347.152802, 278.0], [391.141907, 337.0], [423.168396, 309.0], [467.150513, 953.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 248.1051 Da; putative annotation: N/A; putative formula: C14H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346861", "EXTRACTSCAN": "25322", "SCANS": "25322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7910100000-ade58604413f26d77771"}, "peaks": [[57.033699, 332.0], [59.012901, 471.0], [71.013, 441.0], [72.992104, 729.0], [73.028603, 609.0], [75.008003, 597.0], [81.033897, 225.0], [83.0131, 253.0], [83.0494, 194.0], [85.028397, 555.0], [87.007698, 727.0], [87.044296, 243.0], [95.049797, 187.0], [97.028603, 356.0], [99.044098, 216.0], [101.023598, 492.0], [107.049599, 192.0], [109.028099, 305.0], [109.065201, 266.0], [111.007797, 195.0], [111.044197, 292.0], [113.023201, 375.0], [113.059799, 261.0], [115.039703, 229.0], [121.064697, 304.0], [123.044701, 259.0], [125.023499, 348.0], [125.0597, 305.0], [127.039703, 189.0], [129.019196, 183.0], [135.044998, 231.0], [137.060593, 318.0], [139.039398, 345.0], [149.059998, 278.0], [153.055099, 232.0], [155.033707, 215.0], [161.061203, 250.0], [163.076096, 186.0], [165.055099, 231.0], [165.092606, 190.0], [179.071396, 313.0], [181.048599, 202.0], [191.070999, 221.0], [195.066101, 213.0], [203.072296, 203.0], [225.919403, 318.0], [245.897507, 196.0], [247.097107, 206.0], [303.126495, 184.0], [473.179291, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-(1H-Pyrrol-2-ylmethylene)-1,3-dihydro-2H-indol-2-one (delta mass: 312.1262 Da; putative annotation: N/A; putative formula: C21H16N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E2_swab_blank:scan:2090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346862", "EXTRACTSCAN": "25323", "SCANS": "25323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290300000-fd6a149457fd64e16e46"}, "peaks": [[61.9879, 12.0], [68.994904, 11.0], [112.985901, 62.0], [125.097198, 38.0], [141.091904, 37.0], [181.0858, 69.0], [183.102005, 11.0], [187.098007, 35.0], [209.0811, 999.0], [225.073807, 13.0], [453.208008, 418.0], [475.190613, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 268.131 Da; putative annotation: N/A; putative formula: C14H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:8342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346863", "EXTRACTSCAN": "25324", "SCANS": "25324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9454000000-038d82a978009c32274d"}, "peaks": [[50.4785, 120.0], [52.237801, 154.0], [57.7108, 184.0], [59.0131, 343.0], [61.024399, 136.0], [71.013199, 635.0], [72.545601, 134.0], [79.523598, 132.0], [80.662003, 142.0], [81.181099, 147.0], [85.028999, 162.0], [87.068298, 130.0], [89.024002, 950.0], [90.345398, 150.0], [91.914101, 256.0], [101.0243, 488.0], [106.824097, 152.0], [109.029602, 186.0], [113.024399, 228.0], [119.035103, 220.0], [119.050201, 164.0], [145.050507, 201.0], [161.045395, 183.0], [205.123093, 376.0], [211.770096, 180.0], [216.722595, 153.0], [223.787796, 162.0], [230.945801, 169.0], [236.421906, 164.0], [283.061615, 469.0], [299.990814, 431.0], [300.998993, 665.0], [311.056, 999.0], [341.066803, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 210.0819 Da; putative annotation: N/A; putative formula: C10H14N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346864", "EXTRACTSCAN": "25325", "SCANS": "25325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-9530000000-97618eab03b5e1629192"}, "peaks": [[57.033501, 222.0], [59.012901, 369.0], [71.013, 197.0], [72.992302, 282.0], [73.028397, 368.0], [75.007797, 377.0], [85.028099, 258.0], [87.0075, 177.0], [87.043999, 138.0], [97.028503, 295.0], [99.044098, 153.0], [100.389, 133.0], [111.043701, 256.0], [113.022903, 180.0], [119.213699, 174.0], [121.065399, 182.0], [127.038902, 201.0], [137.059799, 138.0], [147.080093, 146.0], [163.041397, 171.0], [187.113205, 140.0], [219.042404, 999.0], [251.856003, 131.0], [303.150787, 249.0], [447.163391, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF42_NEG:scan:1755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346865", "EXTRACTSCAN": "25326", "SCANS": "25326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-88df74e73130c9170920"}, "peaks": [[57.0592, 27.0], [59.2332, 28.0], [62.753899, 30.0], [69.033798, 64.0], [71.013199, 959.0], [73.028801, 28.0], [77.444702, 28.0], [85.028503, 115.0], [87.008102, 999.0], [89.023804, 837.0], [95.013, 80.0], [96.560204, 40.0], [101.023697, 252.0], [104.882202, 29.0], [104.886299, 32.0], [109.633301, 38.0], [111.080498, 86.0], [113.023598, 295.0], [129.054901, 650.0], [130.935699, 27.0], [131.033798, 61.0], [135.044098, 42.0], [143.0336, 94.0], [143.117599, 32.0], [143.5457, 28.0], [149.044098, 49.0], [155.070404, 75.0], [161.044403, 44.0], [174.991196, 75.0], [179.055206, 174.0], [188.674698, 33.0], [217.028702, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 117.9654 Da; putative annotation: N/A; putative formula: C3H5O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_57NEG:scan:3891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346866", "EXTRACTSCAN": "25327", "SCANS": "25327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-d3c094ecd18374ebabe6"}, "peaks": [[60.6241, 10.0], [73.522797, 11.0], [79.957497, 75.0], [84.045502, 22.0], [101.072197, 14.0], [101.880699, 10.0], [102.460503, 10.0], [104.624298, 11.0], [109.041199, 50.0], [110.044197, 31.0], [110.412804, 12.0], [118.1511, 12.0], [127.0467, 19.0], [127.051697, 281.0], [128.035706, 89.0], [128.048706, 26.0], [128.054901, 173.0], [129.039001, 49.0], [130.7453, 10.0], [134.396805, 10.0], [145.062302, 999.0], [146.059402, 64.0], [146.065598, 630.0], [148.769897, 11.0], [148.778595, 13.0], [148.788895, 20.0], [148.806702, 19.0], [148.816406, 12.0], [153.019699, 19.0], [154.022995, 37.0], [169.046799, 52.0], [173.474304, 23.0], [184.025696, 15.0], [217.850906, 54.0], [246.097305, 13.0], [249.004303, 17.0], [264.0271, 45.0], [264.108612, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 326.1205 Da; putative annotation: N/A; putative formula: C25H14N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0086_1:scan:4702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346867", "EXTRACTSCAN": "25328", "SCANS": "25328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-1251e9582efd79140395"}, "peaks": [[85.028198, 20.0], [101.023102, 13.0], [102.054703, 50.0], [103.038696, 16.0], [128.034103, 81.0], [129.018097, 345.0], [146.044693, 461.0], [147.028702, 999.0], [147.047394, 38.0], [148.032196, 25.0], [148.057297, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 234.0378 Da; putative annotation: N/A; putative formula: C11H11N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346868", "EXTRACTSCAN": "25329", "SCANS": "25329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1911000000-685c2c6be56f96d88767"}, "peaks": [[83.012604, 60.0], [85.028297, 270.0], [87.007599, 20.0], [89.023102, 45.0], [99.0439, 26.0], [101.0233, 200.0], [111.007599, 69.0], [113.0233, 101.0], [115.002502, 19.0], [116.927299, 22.0], [119.034103, 23.0], [125.0233, 27.0], [127.038902, 38.0], [129.018295, 72.0], [131.033707, 24.0], [147.028793, 25.0], [149.023499, 86.0], [150.031296, 204.0], [151.002594, 22.0], [153.054398, 26.0], [161.0448, 31.0], [163.039505, 25.0], [164.046997, 79.0], [165.054901, 999.0], [166.058197, 93.0], [167.034103, 116.0], [175.024597, 54.0], [177.054993, 37.0], [179.070496, 38.0], [180.042206, 64.0], [191.019104, 53.0], [193.050201, 27.0], [195.065704, 301.0], [196.069, 39.0], [197.044998, 105.0], [209.029602, 100.0], [223.061295, 50.0], [265.071503, 31.0], [268.0383, 32.0], [269.044708, 46.0], [271.061615, 108.0], [272.065186, 20.0], [285.041199, 25.0], [285.077209, 54.0], [299.092987, 22.0], [312.101105, 63.0], [327.124298, 397.0], [328.127411, 97.0], [343.212494, 27.0], [387.145599, 28.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 266.0286 Da; putative annotation: N/A; putative formula: C9H6N4O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P2:scan:32232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346869", "EXTRACTSCAN": "25330", "SCANS": "25330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0309100000-a47fe1bf6b41db67d690"}, "peaks": [[151.041199, 999.0], [202.189499, 49.0], [331.120087, 257.0], [343.063599, 119.0], [343.063599, 297.0], [343.107788, 54.0], [376.14679, 524.0], [389.063812, 282.0], [389.066895, 638.0], [389.073212, 138.0], [389.073212, 208.0], [389.073212, 297.0], [435.071991, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 25.9742 Da; putative annotation: N/A; putative formula: C14H19N5O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab30_A45M_NEG_MS2_rep1:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346870", "EXTRACTSCAN": "25331", "SCANS": "25331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0292-8920000000-ea70ad0efaa89f100a98"}, "peaks": [[59.013599, 203.0], [69.034599, 89.0], [71.013901, 254.0], [72.993202, 263.0], [73.029503, 106.0], [79.957497, 142.0], [80.965202, 271.0], [83.013901, 77.0], [83.050301, 173.0], [85.029602, 194.0], [87.008797, 571.0], [89.024696, 57.0], [93.034599, 130.0], [96.960197, 999.0], [97.029602, 110.0], [99.008904, 140.0], [99.045303, 91.0], [100.040497, 125.0], [101.024498, 72.0], [109.029602, 58.0], [111.008904, 278.0], [111.045303, 479.0], [113.0047, 68.0], [113.024498, 229.0], [115.003799, 73.0], [117.019501, 183.0], [125.024498, 67.0], [127.040199, 207.0], [127.870399, 56.0], [128.035599, 93.0], [129.019608, 141.0], [129.055893, 305.0], [133.010803, 129.0], [137.024704, 178.0], [140.035202, 56.0], [141.019608, 63.0], [143.035294, 103.0], [145.050797, 391.0], [153.017303, 84.0], [155.035202, 263.0], [159.860306, 68.0], [161.009796, 78.0], [170.883804, 66.0], [173.046707, 213.0], [174.019806, 71.0], [199.025101, 147.0], [216.991699, 146.0], [217.0159, 160.0], [217.035904, 866.0], [217.068298, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 41.9188 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:5402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346871", "EXTRACTSCAN": "25332", "SCANS": "25332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9320000000-21c7eff94aa8ee6ce5ce"}, "peaks": [[56.994701, 173.0], [56.995098, 259.0], [56.995499, 239.0], [56.995899, 150.0], [59.012001, 130.0], [59.012402, 420.0], [59.012798, 744.0], [59.013302, 999.0], [59.013699, 805.0], [59.014099, 474.0], [59.0145, 163.0], [59.023701, 126.0], [59.024101, 229.0], [59.024601, 322.0], [59.025002, 276.0], [59.025398, 160.0], [71.012802, 160.0], [71.013397, 237.0], [71.013901, 206.0], [71.014503, 120.0], [73.029198, 118.0], [83.049896, 114.0], [85.028297, 119.0], [85.029099, 190.0], [85.0298, 191.0], [85.030602, 122.0], [101.022598, 150.0], [101.023598, 261.0], [101.024498, 314.0], [101.025497, 225.0], [101.026497, 120.0], [115.0494, 191.0], [115.050598, 311.0], [115.051804, 338.0], [115.052902, 227.0], [115.0541, 114.0], [125.061203, 110.0], [143.070999, 177.0], [143.072601, 137.0], [145.048599, 149.0], [145.050201, 207.0], [145.051895, 167.0], [204.9785, 201.0], [204.981293, 294.0], [204.9841, 259.0], [204.986893, 157.0], [205.067596, 161.0], [205.070404, 266.0], [205.073196, 286.0], [205.076004, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 12.036 Da; putative annotation: N/A; putative formula: C2H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_AAM_S1_W1:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346872", "EXTRACTSCAN": "25333", "SCANS": "25333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-1900000000-919dd4ca70e2c2685b1a"}, "peaks": [[59.013699, 33.0], [66.035202, 349.0], [82.030296, 156.0], [93.024803, 166.0], [94.032303, 42.0], [95.013802, 84.0], [107.0354, 133.0], [108.039101, 178.0], [108.047203, 67.0], [108.065697, 134.0], [120.044296, 141.0], [134.059601, 99.0], [136.040497, 375.0], [138.060898, 303.0], [147.032501, 130.0], [150.056702, 999.0], [162.058197, 164.0], [180.069199, 547.0], [180.099701, 490.0], [180.113495, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 27.9942 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA33_C_Caulobacter_sp_URHA0033______Run141:scan:2052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346873", "EXTRACTSCAN": "25334", "SCANS": "25334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-2900000000-2411f5d072c44e8ffbc5"}, "peaks": [[53.213699, 68.0], [59.396, 75.0], [63.263802, 68.0], [73.706802, 70.0], [74.414101, 67.0], [92.0495, 90.0], [93.033401, 339.0], [118.298103, 94.0], [120.0429, 75.0], [134.059799, 317.0], [144.044693, 999.0], [146.050598, 81.0], [146.060196, 681.0], [147.0439, 298.0], [162.055603, 408.0], [190.0504, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 60.0318 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S2_W1:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346874", "EXTRACTSCAN": "25335", "SCANS": "25335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1978000000-1a85ed2a23b5c28643c8"}, "peaks": [[61.988201, 291.0], [87.007896, 57.0], [109.031601, 64.0], [113.035797, 393.0], [119.053703, 470.0], [129.103195, 70.0], [137.026001, 396.0], [143.042099, 295.0], [197.093201, 173.0], [219.077103, 866.0], [219.086807, 273.0], [265.084198, 501.0], [325.092499, 333.0], [325.121704, 999.0], [325.138885, 444.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 236.9616 Da; putative annotation: N/A; putative formula: C6H11NO-1P4S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2039_neg:scan:4363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346875", "EXTRACTSCAN": "25336", "SCANS": "25336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udu-6912000000-1735e982015c4526f4b5"}, "peaks": [[50.924099, 110.0], [52.7346, 134.0], [59.013401, 427.0], [59.179298, 131.0], [60.016701, 111.0], [70.304001, 117.0], [71.013496, 294.0], [87.008598, 746.0], [88.011803, 305.0], [93.476097, 126.0], [94.650902, 128.0], [99.0448, 158.0], [101.024399, 999.0], [102.027702, 425.0], [106.877602, 115.0], [113.024101, 149.0], [125.024101, 159.0], [125.552399, 117.0], [143.034698, 542.0], [144.038406, 601.0], [148.248901, 123.0], [161.965103, 120.0], [166.048996, 134.0], [174.6633, 140.0], [176.136993, 126.0], [182.531006, 148.0], [185.214203, 134.0], [207.708694, 163.0], [207.718796, 266.0], [235.615005, 129.0], [301.53421, 229.0], [307.59671, 130.0], [360.03299, 187.0], [398.007202, 298.0], [398.154694, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 662.3909 Da; putative annotation: N/A; putative formula: C43H54N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.426000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:2847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346876", "EXTRACTSCAN": "25337", "SCANS": "25337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0911301070-5f04b1cfb4615d859d71"}, "peaks": [[95.015602, 177.0], [103.002998, 236.0], [104.005402, 253.0], [105.215302, 105.0], [113.026802, 287.0], [128.034393, 228.0], [131.034195, 303.0], [133.015594, 253.0], [133.3508, 93.0], [154.975494, 219.0], [163.026199, 190.0], [193.037201, 670.0], [193.094101, 89.0], [195.4422, 110.0], [196.796997, 126.0], [208.149994, 236.0], [269.989594, 143.0], [275.964111, 101.0], [379.420197, 152.0], [389.479004, 202.0], [413.104309, 152.0], [431.230286, 143.0], [438.019012, 101.0], [451.343201, 84.0], [463.905914, 152.0], [468.166199, 114.0], [480.033905, 202.0], [483.090515, 164.0], [492.185608, 105.0], [536.933716, 105.0], [538.097229, 160.0], [666.931274, 173.0], [695.200928, 266.0], [724.053589, 118.0], [774.139526, 135.0], [810.196228, 143.0], [816.114807, 110.0], [834.226929, 194.0], [851.25238, 89.0], [854.009888, 135.0], [854.056519, 84.0], [854.387207, 135.0], [855.116028, 139.0], [855.216797, 101.0], [855.252991, 131.0], [855.402893, 999.0], [855.548401, 143.0], [855.650208, 118.0], [855.805176, 101.0], [855.906372, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 204.0804 Da; putative annotation: N/A; putative formula: C5H14N6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-9-Neg_01_5823:scan:1707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346877", "EXTRACTSCAN": "25338", "SCANS": "25338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fu-0559330000-91cf579e2e21e96fbbb2"}, "peaks": [[109.043503, 130.0], [112.986801, 443.0], [130.945801, 201.0], [136.017105, 264.0], [137.024994, 257.0], [150.035706, 162.0], [161.048004, 225.0], [162.093094, 179.0], [178.098694, 134.0], [201.056503, 190.0], [205.132401, 106.0], [227.072693, 197.0], [241.052505, 201.0], [242.098206, 179.0], [250.055405, 197.0], [253.054001, 155.0], [256.041107, 186.0], [265.102509, 144.0], [269.0755, 134.0], [272.047302, 190.0], [278.051514, 225.0], [297.043304, 179.0], [310.082489, 169.0], [313.110199, 141.0], [314.082611, 172.0], [317.099915, 183.0], [334.917389, 176.0], [343.116699, 137.0], [344.128906, 313.0], [344.756195, 144.0], [345.130707, 236.0], [350.92981, 120.0], [351.049896, 137.0], [359.151489, 999.0], [360.153107, 405.0], [383.075409, 141.0], [403.117889, 148.0], [413.087891, 201.0], [448.006805, 190.0], [451.059387, 134.0], [468.096405, 106.0], [483.184387, 165.0], [493.095703, 239.0], [516.053284, 232.0], [545.939697, 183.0], [561.146301, 218.0], [561.216309, 176.0], [563.066528, 144.0], [563.140625, 120.0], [563.210205, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSAMINE 6-SULFATE (delta mass: 203.1531 Da; putative annotation: N/A; putative formula: C11H17N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301353_JF_TARA_TREC_SPE_DOM_012_Z00_PPL_3_Neg:scan:2339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346878", "EXTRACTSCAN": "25339", "SCANS": "25339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05d1-9412000000-13636ad10a02d9f56a82"}, "peaks": [[57.0336, 338.0], [59.012798, 647.0], [69.0336, 167.0], [71.012802, 164.0], [71.049202, 164.0], [72.991997, 309.0], [73.028503, 599.0], [78.917801, 219.0], [79.956398, 606.0], [80.915901, 253.0], [80.964203, 999.0], [83.049004, 295.0], [85.028297, 216.0], [87.007896, 328.0], [95.049301, 180.0], [96.959, 652.0], [97.028603, 157.0], [97.064697, 218.0], [99.007698, 230.0], [99.044098, 273.0], [109.028503, 155.0], [109.065002, 244.0], [111.0439, 194.0], [113.023697, 222.0], [116.927299, 211.0], [121.065102, 187.0], [123.043999, 219.0], [123.080101, 172.0], [125.023201, 211.0], [125.0597, 190.0], [127.039001, 158.0], [135.080597, 296.0], [137.059906, 195.0], [137.096695, 165.0], [139.075699, 210.0], [149.096603, 163.0], [175.075699, 180.0], [220.150894, 258.0], [287.165314, 204.0], [299.165009, 188.0], [299.200989, 156.0], [313.180298, 223.0], [313.217804, 164.0], [325.181396, 169.0], [331.191589, 195.0], [331.228088, 175.0], [357.206787, 223.0], [375.179993, 258.0], [375.218811, 267.0], [419.209595, 490.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 343.1716 Da; putative annotation: N/A; putative formula: C19H25N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:3996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346879", "EXTRACTSCAN": "25340", "SCANS": "25340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-0049003300-3ea785e99d9fc014d0f9"}, "peaks": [[128.042694, 18.0], [141.066101, 21.0], [148.0448, 57.0], [149.040894, 28.0], [167.043304, 98.0], [209.091995, 63.0], [215.0811, 45.0], [216.092407, 14.0], [224.110992, 82.0], [237.140198, 25.0], [242.118896, 43.0], [248.139801, 25.0], [254.1492, 57.0], [255.150604, 52.0], [266.15271, 21.0], [267.149506, 16.0], [276.138611, 40.0], [283.178406, 33.0], [298.1409, 404.0], [299.145111, 299.0], [300.149292, 22.0], [312.062195, 17.0], [314.157013, 46.0], [315.146393, 17.0], [315.160889, 63.0], [328.202606, 18.0], [341.068207, 18.0], [342.168488, 247.0], [343.175201, 257.0], [344.167206, 30.0], [344.198608, 30.0], [356.075989, 18.0], [358.144714, 716.0], [358.198792, 25.0], [359.079895, 12.0], [359.146698, 999.0], [366.094299, 12.0], [372.193604, 118.0], [412.135895, 20.0], [448.232513, 14.0], [524.261475, 22.0], [548.261475, 30.0], [654.30719, 16.0], [654.333313, 25.0], [672.339722, 839.0], [684.330627, 63.0], [702.210815, 68.0], [702.273376, 120.0], [702.311584, 111.0], [702.353821, 839.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Difluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 80.0152 Da; putative annotation: N/A; putative formula: C5H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080950:Volunteer4_plasma_1h_NEG:scan:670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346880", "EXTRACTSCAN": "25341", "SCANS": "25341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-01f4424b3242253068eb"}, "peaks": [[109.9161, 15.0], [109.916901, 16.0], [109.917801, 11.0], [110.024101, 15.0], [110.025002, 18.0], [110.025902, 15.0], [111.008698, 11.0], [111.009598, 10.0], [128.031693, 13.0], [128.032806, 66.0], [128.033905, 147.0], [128.035004, 210.0], [128.036102, 209.0], [128.037201, 145.0], [128.0383, 65.0], [128.039398, 14.0], [197.848907, 17.0], [197.850998, 23.0], [197.853104, 21.0], [197.855194, 13.0], [240.040802, 72.0], [240.043701, 325.0], [240.046494, 707.0], [240.049301, 999.0], [240.052094, 989.0], [240.054901, 685.0], [240.057693, 307.0], [240.060501, 66.0], [284.031097, 32.0], [284.03479, 74.0], [284.038391, 107.0], [284.041992, 106.0], [284.045593, 73.0], [284.049194, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 26.0679 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T4_neg_2:scan:2051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346881", "EXTRACTSCAN": "25342", "SCANS": "25342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9547000000-50efd5eaaeb6959c7fdd"}, "peaks": [[57.0336, 347.0], [59.012798, 595.0], [71.012703, 136.0], [71.049004, 197.0], [72.991997, 222.0], [73.028503, 300.0], [79.956299, 214.0], [80.964104, 278.0], [83.049202, 264.0], [85.028702, 391.0], [85.065002, 139.0], [87.008003, 361.0], [87.044197, 251.0], [96.9589, 211.0], [97.028297, 180.0], [97.064697, 210.0], [99.044403, 261.0], [109.064903, 179.0], [111.044098, 192.0], [113.023499, 164.0], [113.0597, 157.0], [115.038803, 177.0], [123.080597, 191.0], [125.059799, 227.0], [135.080505, 147.0], [137.059998, 196.0], [139.075806, 216.0], [151.075394, 155.0], [163.112106, 140.0], [165.0914, 190.0], [191.107101, 166.0], [198.997406, 141.0], [203.106796, 145.0], [217.159393, 142.0], [221.087296, 192.0], [235.089096, 158.0], [235.134705, 160.0], [261.149689, 193.0], [263.083191, 226.0], [279.160187, 199.0], [287.953308, 160.0], [291.078003, 672.0], [305.140411, 135.0], [305.174805, 160.0], [323.103088, 565.0], [323.148712, 188.0], [323.189789, 299.0], [367.127808, 999.0], [367.174591, 678.0], [367.214508, 742.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 198.0297 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346882", "EXTRACTSCAN": "25343", "SCANS": "25343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-9613000000-5c0214a8ddc4af6a9197"}, "peaks": [[59.012699, 374.0], [70.1418, 690.0], [70.148003, 174.0], [70.883003, 174.0], [71.012299, 283.0], [80.963898, 174.0], [85.027901, 266.0], [93.033203, 256.0], [96.778702, 211.0], [96.9589, 280.0], [97.028099, 211.0], [99.924202, 288.0], [101.0233, 419.0], [111.007202, 178.0], [115.919098, 187.0], [116.927002, 733.0], [137.023193, 265.0], [145.654602, 172.0], [163.060303, 387.0], [208.452194, 164.0], [212.656693, 171.0], [233.916794, 170.0], [262.490601, 203.0], [361.044006, 228.0], [361.092896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 56.0981 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep1:scan:2878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346883", "EXTRACTSCAN": "25344", "SCANS": "25344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-0930000000-a2527f37c5d8551eee42"}, "peaks": [[151.038406, 999.0], [151.934204, 555.0], [163.841202, 962.0], [179.143494, 444.0], [181.123901, 296.0], [184.921097, 296.0], [207.108505, 925.0], [207.605606, 481.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 346.14 Da; putative annotation: N/A; putative formula: C16H22N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_II_MSMS:scan:2334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346884", "EXTRACTSCAN": "25345", "SCANS": "25345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1910020000-2a3400d06d453c07903a"}, "peaks": [[50.3465, 18.0], [50.573502, 30.0], [51.2313, 19.0], [51.563099, 18.0], [55.173, 21.0], [55.300201, 17.0], [59.013302, 78.0], [62.913799, 29.0], [62.915401, 17.0], [71.773499, 17.0], [85.737, 18.0], [85.740402, 17.0], [88.040199, 33.0], [89.024101, 139.0], [91.895798, 19.0], [93.169502, 27.0], [100.040398, 130.0], [101.024498, 339.0], [107.391998, 24.0], [107.396599, 18.0], [113.9151, 16.0], [116.072304, 30.0], [118.735397, 20.0], [119.031898, 20.0], [119.0355, 841.0], [120.795601, 23.0], [123.889397, 21.0], [123.894897, 20.0], [126.792603, 22.0], [135.093903, 21.0], [137.799393, 17.0], [142.051498, 100.0], [154.051697, 73.0], [155.081604, 21.0], [160.062302, 999.0], [166.051193, 20.0], [184.062195, 50.0], [202.073303, 67.0], [211.884903, 18.0], [220.083694, 396.0], [229.117996, 24.0], [256.689301, 20.0], [285.109894, 30.0], [314.414307, 20.0], [345.131714, 151.0], [387.142395, 19.0], [405.153687, 106.0], [528.37561, 18.0], [566.171692, 42.0], [566.222473, 810.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 460.1519 Da; putative annotation: N/A; putative formula: C19H28N2O9S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9LM_BESC-133-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run288:scan:2772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346885", "EXTRACTSCAN": "25346", "SCANS": "25346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-1950060000-959ee6b0bb53e30e9be3"}, "peaks": [[93.034599, 167.0], [106.042297, 17.0], [119.050301, 65.0], [121.029602, 32.0], [123.045197, 21.0], [133.029495, 17.0], [133.065903, 30.0], [134.037506, 14.0], [135.045197, 47.0], [137.024597, 21.0], [139.040298, 12.0], [147.044998, 14.0], [149.024506, 114.0], [149.060699, 19.0], [150.032303, 207.0], [151.040207, 303.0], [161.061005, 18.0], [165.019394, 19.0], [166.0271, 26.0], [173.060699, 16.0], [173.495605, 17.0], [173.503601, 17.0], [177.055603, 16.0], [178.027206, 36.0], [181.050797, 138.0], [188.048004, 16.0], [189.055801, 45.0], [193.050705, 205.0], [202.078796, 377.0], [202.096603, 19.0], [202.101105, 35.0], [223.076904, 14.0], [237.092194, 14.0], [253.087296, 13.0], [255.103699, 16.0], [265.087006, 73.0], [269.082092, 16.0], [283.097595, 128.0], [285.076813, 17.0], [287.092499, 35.0], [295.097412, 24.0], [297.077301, 12.0], [297.113586, 16.0], [299.092712, 44.0], [325.109894, 11.0], [419.147797, 17.0], [435.145691, 20.0], [565.186096, 35.0], [583.197083, 999.0], [629.200989, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Benzenediol, 4-[3,5-dihydroxy-7-(4-hydroxyphenyl)heptyl]- (delta mass: 30.0094 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:7995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346886", "EXTRACTSCAN": "25347", "SCANS": "25347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0519000000-772107cef8391b59f9dd"}, "peaks": [[109.0298, 33.0], [118.065102, 35.0], [121.0317, 199.0], [122.039597, 124.0], [135.044296, 272.0], [147.040802, 78.0], [149.065506, 104.0], [157.084793, 27.0], [161.064499, 54.0], [162.835098, 109.0], [165.052399, 171.0], [167.063004, 28.0], [171.103607, 56.0], [173.069794, 63.0], [179.073105, 164.0], [180.079193, 399.0], [190.065796, 59.0], [191.084793, 29.0], [192.077393, 236.0], [193.089401, 104.0], [199.179504, 30.0], [201.113297, 121.0], [207.097595, 46.0], [209.080505, 69.0], [225.029694, 32.0], [237.0672, 131.0], [253.023193, 51.0], [254.053604, 68.0], [268.072388, 70.0], [269.062286, 70.0], [271.097595, 53.0], [283.099396, 54.0], [295.105011, 82.0], [313.103912, 179.0], [313.121613, 208.0], [315.118713, 123.0], [315.222504, 38.0], [316.123505, 171.0], [317.23291, 76.0], [328.132202, 415.0], [331.149902, 571.0], [341.015411, 79.0], [341.0383, 118.0], [343.145905, 59.0], [343.165802, 119.0], [343.208099, 257.0], [346.135101, 179.0], [361.131104, 81.0], [361.162415, 999.0], [361.223907, 587.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:205060 (delta mass: 87.9794 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346887", "EXTRACTSCAN": "25348", "SCANS": "25348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-0920000000-0e34a3508394043da845"}, "peaks": [[65.0382, 22.0], [69.033203, 10.0], [69.260002, 54.0], [91.053802, 18.0], [93.033203, 27.0], [96.779099, 24.0], [101.038002, 23.0], [102.045998, 39.0], [103.054001, 92.0], [108.020203, 151.0], [117.0327, 21.0], [119.048599, 102.0], [121.028, 53.0], [145.028, 41.0], [146.035706, 87.0], [147.043701, 630.0], [161.023407, 22.0], [163.038696, 22.0], [177.995895, 11.0], [178.998001, 15.0], [179.033905, 138.0], [191.033798, 999.0], [191.052002, 19.0], [235.024094, 88.0], [279.014191, 535.0], [279.086487, 112.0], [279.120392, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 350.1363 Da; putative annotation: N/A; putative formula: C18H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-2-E238_IR002__063:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346888", "EXTRACTSCAN": "25349", "SCANS": "25349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-1901000000-f1cc7c9599010c68cc4d"}, "peaks": [[59.012299, 66.0], [59.163601, 70.0], [59.5984, 60.0], [73.594498, 72.0], [76.7491, 70.0], [92.638802, 72.0], [108.019699, 621.0], [116.9272, 168.0], [123.043503, 464.0], [136.015305, 326.0], [151.038696, 999.0], [357.133698, 438.0], [403.004608, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-mannosamine - 30.0 eV (delta mass: 411.1355 Da; putative annotation: N/A; putative formula: C19H25NO7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12850_NEG:scan:665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346889", "EXTRACTSCAN": "25350", "SCANS": "25350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wta-0932300000-28a5f577e7f780cf10b6"}, "peaks": [[80.357903, 46.0], [81.997803, 56.0], [85.144203, 50.0], [89.024101, 110.0], [95.593498, 50.0], [100.040298, 533.0], [101.024399, 757.0], [105.197304, 55.0], [109.176498, 46.0], [112.040298, 64.0], [113.024498, 86.0], [113.075897, 49.0], [119.035004, 900.0], [132.867401, 91.0], [133.051102, 111.0], [142.0513, 70.0], [146.962006, 61.0], [154.050507, 73.0], [161.045303, 337.0], [174.374893, 53.0], [174.955597, 62.0], [175.709793, 54.0], [177.2034, 59.0], [179.056595, 218.0], [180.606506, 54.0], [202.072601, 206.0], [220.083206, 300.0], [236.532104, 68.0], [252.510605, 51.0], [262.093201, 585.0], [294.120087, 75.0], [304.103912, 306.0], [322.114685, 294.0], [325.188385, 54.0], [352.67041, 59.0], [364.127686, 189.0], [405.147308, 57.0], [414.914398, 55.0], [424.146912, 247.0], [497.19809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 200.0491 Da; putative annotation: N/A; putative formula: C13H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098374_n:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346890", "EXTRACTSCAN": "25351", "SCANS": "25351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7932000000-b0e433a4ced31c3d92c3"}, "peaks": [[59.012199, 292.0], [69.033203, 89.0], [71.012497, 402.0], [72.9916, 166.0], [73.027901, 179.0], [73.2173, 87.0], [75.007202, 169.0], [78.957497, 156.0], [85.028, 247.0], [85.726997, 76.0], [87.007301, 441.0], [89.022903, 486.0], [96.958801, 999.0], [96.9683, 107.0], [98.4832, 78.0], [101.0233, 399.0], [103.002296, 96.0], [111.007401, 213.0], [113.022903, 524.0], [115.019501, 156.0], [117.566101, 74.0], [125.0233, 383.0], [128.034302, 340.0], [129.017593, 107.0], [131.033707, 219.0], [136.939194, 129.0], [143.033997, 191.0], [149.044693, 277.0], [152.916199, 94.0], [157.029907, 109.0], [159.028595, 124.0], [161.044601, 178.0], [163.023804, 106.0], [169.011795, 89.0], [169.031494, 129.0], [179.056107, 99.0], [187.041199, 579.0], [191.018402, 109.0], [205.052704, 94.0], [216.897797, 163.0], [229.033203, 188.0], [229.053497, 160.0], [229.083298, 117.0], [244.909805, 110.0], [251.966797, 147.0], [254.855606, 143.0], [259.062714, 691.0], [313.11441, 205.0], [321.53299, 92.0], [349.096497, 906.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 158.0693 Da; putative annotation: Gly-Thr; putative formula: C6H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:010_QC:scan:1192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346891", "EXTRACTSCAN": "25352", "SCANS": "25352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0970000000-36e04d3bd1517d7126fc"}, "peaks": [[63.903099, 66.0], [84.296501, 79.0], [91.917503, 69.0], [109.259399, 73.0], [120.457001, 67.0], [131.046295, 236.0], [145.061996, 557.0], [175.072296, 999.0], [191.037704, 83.0], [193.589798, 80.0], [199.807999, 73.0], [203.067596, 167.0], [211.2491, 272.0], [217.083405, 280.0], [247.093597, 839.0], [260.399689, 70.0], [277.074493, 109.0], [282.153687, 80.0], [337.094513, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 396.1226 Da; putative annotation: N/A; putative formula: C16H24N6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_4_1:scan:1973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346892", "EXTRACTSCAN": "25353", "SCANS": "25353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0362149400-187ac61e7808a7fb3f94"}, "peaks": [[59.012798, 14.0], [89.021301, 126.0], [119.032799, 19.0], [128.032501, 242.0], [161.045898, 85.0], [179.055801, 257.0], [221.066895, 518.0], [237.939499, 41.0], [238.177597, 14.0], [238.200394, 28.0], [238.388397, 62.0], [238.594696, 103.0], [238.854797, 55.0], [239.007599, 41.0], [239.224106, 41.0], [239.424393, 111.0], [239.839203, 41.0], [240.551407, 28.0], [240.833298, 14.0], [241.101196, 42.0], [241.514999, 62.0], [242.966507, 56.0], [263.078705, 29.0], [305.087708, 109.0], [323.093994, 40.0], [341.113007, 214.0], [383.116089, 114.0], [485.160309, 79.0], [494.155304, 288.0], [515.161682, 415.0], [515.660522, 41.0], [545.170898, 146.0], [591.320679, 22.0], [596.182312, 98.0], [596.684509, 87.0], [612.910828, 22.0], [615.176025, 44.0], [647.20813, 238.0], [656.231079, 23.0], [677.214172, 999.0], [677.703918, 46.0], [677.722229, 232.0], [680.468506, 70.0], [689.22229, 23.0], [707.184998, 71.0], [707.223389, 392.0], [708.228271, 119.0], [737.22998, 73.0], [737.252808, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 804.4883 Da; putative annotation: N/A; putative formula: C52H69O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.544000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346893", "EXTRACTSCAN": "25354", "SCANS": "25354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il3-1930000000-980c0c64e4ec3b54788b"}, "peaks": [[71.012497, 261.0], [73.028099, 25.0], [83.012802, 16.0], [85.028198, 178.0], [87.0075, 24.0], [89.023102, 236.0], [95.012802, 27.0], [97.005997, 19.0], [99.007599, 49.0], [101.023102, 108.0], [101.059502, 999.0], [113.023201, 786.0], [119.033997, 14.0], [125.023399, 43.0], [131.033798, 930.0], [143.069901, 24.0], [149.032806, 17.0], [149.044495, 313.0], [161.044403, 28.0], [191.055405, 982.0], [197.080902, 12.0], [215.091995, 30.0], [218.767197, 14.0], [233.042099, 13.0], [233.066406, 382.0], [233.101593, 56.0], [245.066605, 41.0], [253.217407, 216.0], [263.077301, 680.0], [275.077911, 54.0], [275.111603, 64.0], [293.087708, 60.0], [293.124115, 43.0], [308.188995, 11.0], [317.124207, 37.0], [347.134094, 38.0], [347.171692, 19.0], [365.144897, 197.0], [377.144989, 62.0], [395.157715, 28.0], [395.814789, 11.0], [461.209198, 22.0], [479.213409, 181.0], [479.278687, 17.0], [613.357971, 62.0], [631.371582, 23.0], [685.449707, 18.0], [715.428101, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 238.0826 Da; putative annotation: N/A; putative formula: C9H6N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346894", "EXTRACTSCAN": "25355", "SCANS": "25355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5900000000-87a873264d3929b5e496"}, "peaks": [[59.013199, 29.0], [71.013199, 13.0], [72.063904, 10.0], [72.992599, 14.0], [73.387199, 11.0], [75.008301, 58.0], [78.958603, 176.0], [85.029198, 20.0], [87.0084, 15.0], [89.024002, 29.0], [91.914299, 12.0], [92.927696, 25.0], [96.959801, 68.0], [96.969299, 999.0], [99.008598, 24.0], [101.0242, 79.0], [103.003502, 27.0], [110.985199, 83.0], [111.008598, 18.0], [129.019302, 84.0], [131.082397, 160.0], [141.019699, 10.0], [149.045593, 12.0], [151.068695, 10.0], [158.925201, 22.0], [159.029602, 62.0], [165.040298, 28.0], [173.104095, 468.0], [174.100998, 16.0], [174.107803, 29.0], [176.935699, 300.0], [177.040298, 21.0], [193.035095, 47.0], [194.946198, 216.0], [195.041397, 20.0], [195.042801, 13.0], [195.050705, 738.0], [215.1147, 15.0], [245.125198, 116.0], [246.128098, 14.0], [275.135498, 12.0], [326.292389, 11.0], [335.157593, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 196.0738 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E40_NEG:scan:1793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346895", "EXTRACTSCAN": "25356", "SCANS": "25356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9421500000-e80210728f1eb201cabe"}, "peaks": [[59.012501, 556.0], [71.012398, 470.0], [71.080597, 177.0], [71.084, 245.0], [72.991699, 249.0], [75.007401, 193.0], [85.028198, 301.0], [87.007599, 175.0], [89.023201, 154.0], [93.608902, 143.0], [95.442703, 138.0], [99.007202, 154.0], [109.028702, 126.0], [121.064697, 461.0], [165.054596, 223.0], [168.689407, 133.0], [175.165894, 156.0], [191.082703, 162.0], [195.064896, 323.0], [207.077301, 156.0], [239.055801, 137.0], [282.4758, 178.0], [297.085205, 266.0], [359.086609, 337.0], [403.126007, 750.0], [421.134705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 1542.765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1883.870000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_RA5_01_8467:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346896", "EXTRACTSCAN": "25357", "SCANS": "25357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0921000010-3c6ccde13b2c7f3c3444"}, "peaks": [[85.029701, 148.0], [89.024803, 305.0], [100.039597, 84.0], [101.025002, 185.0], [113.024399, 650.0], [114.026604, 77.0], [119.0355, 178.0], [124.018501, 116.0], [124.039398, 75.0], [125.024902, 446.0], [131.034897, 999.0], [140.032593, 79.0], [142.054199, 81.0], [143.033295, 253.0], [145.050598, 132.0], [149.046997, 349.0], [156.067703, 110.0], [161.047607, 138.0], [166.050095, 366.0], [173.042404, 85.0], [179.057404, 98.0], [184.059906, 171.0], [191.055298, 793.0], [202.069794, 122.0], [205.071701, 237.0], [225.111694, 63.0], [233.065399, 189.0], [235.081604, 227.0], [263.077087, 699.0], [281.088287, 109.0], [316.093811, 58.0], [323.098785, 463.0], [334.112701, 210.0], [337.115692, 139.0], [426.35791, 64.0], [610.408386, 100.0], [628.423279, 178.0], [760.46991, 334.0], [761.474182, 99.0], [892.50177, 156.0], [893.499207, 63.0], [922.51123, 58.0], [1054.553101, 115.0], [1116.560059, 247.0], [1117.559448, 111.0], [1698.759033, 162.0], [1699.743408, 108.0], [1716.742676, 118.0], [1882.84436, 346.0], [1883.856934, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 668.1808 Da; putative annotation: N/A; putative formula: C40H24N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:5415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346897", "EXTRACTSCAN": "25358", "SCANS": "25358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kxr-5901122100-9e8b0f5513ef60ff4efa"}, "peaks": [[61.988499, 333.0], [71.015503, 333.0], [72.022102, 285.0], [73.0299, 666.0], [74.0289, 333.0], [81.031097, 285.0], [83.015297, 285.0], [86.032097, 285.0], [87.0047, 285.0], [89.021896, 666.0], [90.0299, 285.0], [97.030998, 333.0], [98.024696, 285.0], [101.022202, 666.0], [102.0261, 999.0], [103.326302, 285.0], [110.972702, 285.0], [113.026604, 333.0], [114.023903, 285.0], [119.0345, 666.0], [120.034798, 333.0], [132.036499, 285.0], [144.037598, 285.0], [149.037399, 333.0], [150.046204, 285.0], [161.041199, 666.0], [162.0504, 666.0], [179.059006, 999.0], [180.064606, 666.0], [222.075195, 285.0], [325.045013, 666.0], [337.047302, 333.0], [342.102386, 333.0], [385.064087, 333.0], [427.088501, 333.0], [445.113403, 666.0], [473.907196, 285.0], [485.065491, 285.0], [505.112, 666.0], [529.056091, 285.0], [547.142212, 333.0], [565.041016, 333.0], [589.134827, 666.0], [607.148193, 999.0], [665.133606, 285.0], [667.164917, 999.0], [679.695923, 285.0], [709.15509, 333.0], [727.17981, 999.0], [847.19342, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 216.1151 Da; putative annotation: N/A; putative formula: C14H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:07_EPA_ester_V70_F2:scan:1896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346898", "EXTRACTSCAN": "25359", "SCANS": "25359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-7910000000-305397976bab89def3d4"}, "peaks": [[57.034401, 238.0], [59.013699, 999.0], [69.034401, 288.0], [71.013603, 293.0], [71.050102, 187.0], [73.029404, 266.0], [78.958801, 268.0], [81.034302, 247.0], [83.050003, 536.0], [84.0215, 294.0], [85.029297, 367.0], [87.045097, 150.0], [95.050102, 401.0], [96.969398, 691.0], [97.029297, 244.0], [97.065903, 201.0], [99.044899, 298.0], [101.0243, 479.0], [109.065697, 486.0], [111.044998, 344.0], [111.081497, 158.0], [115.039803, 362.0], [121.066002, 190.0], [123.044701, 165.0], [123.081299, 186.0], [129.055496, 270.0], [131.034897, 221.0], [133.065704, 223.0], [135.081299, 256.0], [137.060593, 235.0], [139.076294, 158.0], [145.050705, 253.0], [147.0448, 223.0], [147.081299, 172.0], [149.061005, 152.0], [149.096893, 184.0], [151.076508, 290.0], [155.071304, 361.0], [161.097198, 316.0], [163.112793, 275.0], [167.107697, 218.0], [169.087006, 150.0], [189.128693, 169.0], [191.107407, 233.0], [207.103104, 152.0], [225.113495, 176.0], [239.128403, 158.0], [247.134201, 166.0], [273.149994, 153.0], [283.155304, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 158.0323 Da; putative annotation: N/A; putative formula: C7H11PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:6273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346899", "EXTRACTSCAN": "25360", "SCANS": "25360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06sr-6980000000-e575a0ae8d298b35a8ad"}, "peaks": [[59.012402, 360.0], [65.943298, 38.0], [71.012299, 69.0], [72.991501, 48.0], [73.028, 55.0], [74.0233, 140.0], [75.007202, 228.0], [78.957397, 66.0], [80.776199, 42.0], [85.028, 347.0], [87.007004, 58.0], [89.022797, 75.0], [95.012199, 124.0], [96.958298, 169.0], [96.968002, 121.0], [99.007004, 173.0], [101.059196, 51.0], [103.0019, 97.0], [104.952301, 57.0], [107.048897, 235.0], [110.973999, 99.0], [113.022697, 854.0], [113.907204, 40.0], [115.002296, 53.0], [115.049301, 41.0], [117.0177, 123.0], [118.9674, 52.0], [129.018204, 65.0], [156.043396, 39.0], [166.908707, 43.0], [175.022903, 224.0], [187.007294, 106.0], [187.096298, 169.0], [188.073303, 225.0], [192.957108, 147.0], [201.0233, 48.0], [208.919693, 157.0], [226.929993, 142.0], [231.076004, 105.0], [253.059692, 190.0], [263.10141, 71.0], [268.940002, 75.0], [269.032501, 362.0], [269.099915, 113.0], [269.211212, 62.0], [270.076111, 216.0], [283.0802, 999.0], [291.030701, 47.0], [293.110809, 48.0], [351.028198, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 244.1102 Da; putative annotation: N/A; putative formula: C15H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346900", "EXTRACTSCAN": "25361", "SCANS": "25361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9841200000-50d2cedd6bd31a366c37"}, "peaks": [[57.0336, 217.0], [59.012901, 350.0], [69.0336, 254.0], [71.012802, 204.0], [72.992203, 620.0], [73.028603, 391.0], [75.007797, 332.0], [83.013199, 165.0], [83.0494, 188.0], [85.028397, 231.0], [87.007797, 342.0], [97.028397, 190.0], [99.008202, 133.0], [99.043999, 208.0], [101.023804, 189.0], [109.028503, 177.0], [111.044403, 246.0], [113.023499, 227.0], [115.039299, 147.0], [116.928101, 133.0], [121.0653, 179.0], [123.044701, 221.0], [127.039299, 195.0], [135.081299, 153.0], [137.059601, 169.0], [139.039703, 130.0], [149.059799, 167.0], [153.054794, 191.0], [161.060699, 131.0], [163.076096, 204.0], [165.055206, 203.0], [175.076096, 183.0], [194.081497, 138.0], [199.112305, 175.0], [215.070908, 130.0], [215.107498, 157.0], [222.862106, 366.0], [231.103104, 147.0], [233.080902, 162.0], [243.103394, 207.0], [245.118195, 174.0], [257.11969, 178.0], [259.098389, 153.0], [273.114014, 234.0], [287.094513, 132.0], [303.123688, 190.0], [363.104187, 142.0], [363.148712, 198.0], [395.134491, 144.0], [439.169312, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 139.9906 Da; putative annotation: N/A; putative formula: C2N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:4039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346901", "EXTRACTSCAN": "25362", "SCANS": "25362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-8937000000-59147f44975bb7520747"}, "peaks": [[78.959, 310.0], [96.970001, 999.0], [138.980392, 279.0], [150.977295, 63.0], [158.927307, 300.0], [173.043503, 109.0], [176.937607, 137.0], [180.992798, 56.0], [199.006607, 452.0], [271.0224, 541.0], [278.963196, 35.0], [368.997498, 574.0], [369.013214, 179.0], [369.226013, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 264.0813 Da; putative annotation: N/A; putative formula: C16H13N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH3-0803-NEG:scan:2111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346902", "EXTRACTSCAN": "25363", "SCANS": "25363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0039300000-54a99771204e882c002b"}, "peaks": [[96.970299, 202.0], [138.979294, 242.0], [211.0009, 739.0], [229.015594, 233.0], [306.079987, 359.0], [343.050415, 999.0], [361.052704, 927.0], [493.084991, 171.0], [493.111603, 684.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 597.4809 Da; putative annotation: N/A; putative formula: C35H69NO2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "776.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:15M.N14:scan:12778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346903", "EXTRACTSCAN": "25364", "SCANS": "25364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-5500093600-c5a26f4f9b925e2bf868"}, "peaks": [[59.013302, 194.0], [61.9884, 225.0], [89.024002, 368.0], [89.026901, 160.0], [101.024101, 166.0], [119.033501, 200.0], [119.035698, 195.0], [179.056305, 265.0], [504.356415, 909.0], [504.360901, 564.0], [698.552429, 164.0], [698.5578, 220.0], [698.563171, 198.0], [716.570923, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 304.1679 Da; putative annotation: N/A; putative formula: C19H28O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ63_neg_1:scan:3196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346904", "EXTRACTSCAN": "25365", "SCANS": "25365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gi-9210300000-f12fa7a7f2c8db15fed0"}, "peaks": [[50.079399, 264.0], [51.878899, 239.0], [57.0336, 595.0], [59.012901, 895.0], [71.012901, 658.0], [72.992104, 530.0], [73.028503, 703.0], [78.918098, 318.0], [80.915604, 436.0], [80.964302, 289.0], [83.049103, 379.0], [85.028503, 609.0], [87.007599, 516.0], [96.959099, 677.0], [99.007797, 347.0], [99.044296, 252.0], [101.023697, 598.0], [103.722198, 262.0], [113.023804, 385.0], [123.080704, 382.0], [137.095505, 294.0], [151.074799, 313.0], [180.438293, 276.0], [221.258301, 511.0], [221.284302, 823.0], [299.202393, 270.0], [303.155487, 392.0], [331.189087, 274.0], [437.213806, 404.0], [455.656311, 280.0], [467.914215, 304.0], [481.186401, 777.0], [481.245911, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 178.1877 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Nov_m24:scan:605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346905", "EXTRACTSCAN": "25366", "SCANS": "25366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9720000000-a2475fd429835ea746d5"}, "peaks": [[52.245701, 50.0], [59.008701, 249.0], [70.439499, 123.0], [70.443199, 132.0], [71.008698, 77.0], [78.954803, 999.0], [79.953003, 103.0], [80.961403, 234.0], [89.0215, 224.0], [96.968697, 641.0], [101.140503, 58.0], [102.947701, 309.0], [114.055099, 89.0], [124.006798, 205.0], [128.016998, 96.0], [136.930801, 67.0], [140.010605, 86.0], [142.049896, 62.0], [146.936905, 64.0], [146.960297, 101.0], [149.046097, 340.0], [160.961594, 103.0], [167.034302, 91.0], [174.955505, 245.0], [190.053802, 334.0], [214.048096, 118.0], [229.046005, 56.0], [254.867004, 64.0], [259.021912, 231.0], [283.242615, 139.0], [284.12561, 80.0], [327.23111, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 128.026 Da; putative annotation: N/A; putative formula: C9H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_94LM_GW-7986-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run205:scan:2106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346906", "EXTRACTSCAN": "25367", "SCANS": "25367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01xt-0913000000-5c46df136107a9988020"}, "peaks": [[117.034698, 27.0], [119.0504, 52.0], [123.045303, 61.0], [135.045303, 255.0], [145.029602, 999.0], [147.045303, 51.0], [161.024506, 316.0], [161.060898, 30.0], [163.040207, 210.0], [177.055893, 45.0], [179.035095, 935.0], [187.0401, 70.0], [202.078796, 155.0], [205.050598, 44.0], [221.045593, 64.0], [235.061295, 45.0], [265.071899, 90.0], [281.066803, 23.0], [307.082306, 240.0], [323.077209, 875.0], [325.092804, 39.0], [411.108185, 56.0], [425.135315, 79.0], [425.172791, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Metanephrine (delta mass: 68.026 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-35:scan:1094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346907", "EXTRACTSCAN": "25368", "SCANS": "25368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0930000000-e58260ff4033fa4297b1"}, "peaks": [[95.050102, 133.0], [100.076599, 111.0], [112.9851, 13.0], [113.024101, 18.0], [135.044907, 14.0], [137.060394, 77.0], [138.055603, 66.0], [162.055496, 15.0], [163.039795, 68.0], [177.127808, 21.0], [178.122696, 28.0], [180.066299, 414.0], [181.069901, 35.0], [189.018799, 16.0], [191.070999, 17.0], [196.097504, 999.0], [197.101105, 104.0], [204.042603, 59.0], [219.066101, 149.0], [219.099396, 67.0], [220.036301, 12.0], [220.069901, 21.0], [220.133698, 49.0], [221.118103, 11.0], [221.137497, 11.0], [222.113205, 125.0], [223.117401, 12.0], [242.986603, 15.0], [244.983093, 12.0], [263.055786, 76.0], [263.090088, 28.0], [263.128113, 61.0], [264.123901, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 25.9784 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_01:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346908", "EXTRACTSCAN": "25369", "SCANS": "25369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0490000000-89b5858b577dc9b86fb4"}, "peaks": [[79.957497, 98.0], [137.024704, 43.0], [164.005997, 94.0], [180.046494, 196.0], [185.065308, 50.0], [187.040298, 50.0], [187.077698, 250.0], [188.045593, 125.0], [195.047501, 331.0], [203.072205, 728.0], [231.067307, 999.0], [275.056213, 454.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1058.4853 Da; putative annotation: N/A; putative formula: C41H78N4O27)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1237.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346909", "EXTRACTSCAN": "25370", "SCANS": "25370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-f8b620916a5ad089eb70"}, "peaks": [[89.023499, 226.0], [95.012802, 92.0], [97.028801, 36.0], [99.007301, 21.0], [101.0233, 358.0], [113.0149, 42.0], [113.023399, 705.0], [119.033699, 45.0], [124.016197, 122.0], [125.023499, 121.0], [131.034302, 61.0], [137.817307, 20.0], [143.033798, 84.0], [149.045303, 47.0], [152.792496, 22.0], [161.0448, 999.0], [161.060394, 38.0], [169.557297, 20.0], [179.054794, 80.0], [219.3741, 136.0], [276.279114, 24.0], [279.053802, 20.0], [287.077515, 28.0], [303.149414, 31.0], [305.087097, 46.0], [323.098206, 93.0], [326.089905, 23.0], [373.187103, 21.0], [486.974487, 25.0], [649.374817, 29.0], [776.960083, 26.0], [835.441223, 42.0], [979.476196, 33.0], [997.504089, 265.0], [1039.516479, 31.0], [1068.895752, 23.0], [1141.543945, 41.0], [1159.534912, 38.0], [1201.546021, 27.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 342.2795 Da; putative annotation: N/A; putative formula: C19H39N2OP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346910", "EXTRACTSCAN": "25371", "SCANS": "25371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9645080000-46cb8b733073d5a5c110"}, "peaks": [[55.924999, 43.0], [59.014099, 286.0], [64.503403, 29.0], [65.779999, 27.0], [71.014198, 332.0], [73.029701, 38.0], [81.607498, 35.0], [83.014198, 36.0], [85.0299, 192.0], [85.553001, 33.0], [87.009499, 47.0], [89.024803, 98.0], [95.014603, 55.0], [97.0298, 37.0], [97.397598, 34.0], [101.024902, 168.0], [101.192101, 31.0], [103.0411, 40.0], [107.934502, 29.0], [113.024902, 392.0], [125.025299, 35.0], [127.002197, 61.0], [143.035599, 46.0], [146.678207, 28.0], [155.109207, 57.0], [157.124893, 36.0], [161.046402, 70.0], [201.151199, 179.0], [230.153793, 102.0], [283.027313, 41.0], [284.032806, 115.0], [299.057587, 174.0], [311.806305, 34.0], [319.271301, 31.0], [332.597198, 39.0], [341.26889, 42.0], [359.281586, 643.0], [374.196808, 42.0], [388.321411, 31.0], [438.059906, 34.0], [488.1008, 38.0], [503.123413, 145.0], [503.3255, 999.0], [503.420288, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-GLUCOSE (delta mass: 290.1736 Da; putative annotation: N/A; putative formula: C15H30OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12a-SA3-CC:scan:6524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346911", "EXTRACTSCAN": "25372", "SCANS": "25372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdp-9630300000-4133cec599c33a0424bf"}, "peaks": [[59.012402, 301.0], [66.070602, 143.0], [71.012199, 356.0], [85.027702, 235.0], [89.022903, 273.0], [92.1082, 458.0], [96.958702, 999.0], [101.023003, 740.0], [102.067703, 190.0], [112.935799, 171.0], [151.003799, 174.0], [154.099701, 179.0], [161.044998, 246.0], [189.251999, 192.0], [251.300797, 176.0], [291.181885, 760.0], [423.223694, 578.0], [469.175995, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salbutamol - 30.0 eV (delta mass: 607.335 Da; putative annotation: N/A; putative formula: C45H41N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_43:scan:8136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346912", "EXTRACTSCAN": "25373", "SCANS": "25373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0090000400-86526b727444d51f875f"}, "peaks": [[220.1427, 999.0], [221.150406, 480.0], [263.167999, 567.0], [711.422119, 327.0], [782.493408, 615.0], [827.481201, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-BUTYRIC ACID (delta mass: 195.2813 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:4828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346913", "EXTRACTSCAN": "25374", "SCANS": "25374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0097000000-a5d3ab6ea50f9b9cebf3"}, "peaks": [[70.086304, 20.0], [73.853798, 22.0], [77.070801, 20.0], [79.089203, 23.0], [81.356003, 20.0], [82.254898, 24.0], [145.113403, 24.0], [173.502197, 42.0], [181.455307, 28.0], [202.078796, 999.0], [202.0961, 213.0], [202.100494, 125.0], [202.107803, 77.0], [203.529602, 23.0], [349.347412, 37.0], [351.363495, 685.0], [353.379089, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALLOSE (delta mass: 25.995 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-rf:scan:4332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346914", "EXTRACTSCAN": "25375", "SCANS": "25375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9300000000-06d2a62e628fdda18e3b"}, "peaks": [[42.997501, 999.0], [46.160198, 856.0], [58.0271, 856.0], [58.538898, 856.0], [59.011902, 999.0], [71.009499, 856.0], [75.006699, 856.0], [76.965599, 856.0], [78.912201, 856.0], [79.0159, 856.0], [82.969398, 856.0], [84.004402, 856.0], [85.001701, 856.0], [95.356697, 856.0], [105.028099, 856.0], [115.021797, 856.0], [117.030701, 856.0], [118.021004, 856.0], [119.021599, 856.0], [134.029907, 856.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 132.0581 Da; putative annotation: N/A; putative formula: C2H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S11_neg_2:scan:602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346915", "EXTRACTSCAN": "25376", "SCANS": "25376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-9433000000-4d39e6a105756e0efc6d"}, "peaks": [[50.514099, 256.0], [54.266602, 304.0], [57.0336, 531.0], [59.012798, 484.0], [71.012604, 452.0], [72.991997, 341.0], [82.524902, 286.0], [85.028397, 879.0], [87.007896, 436.0], [97.028801, 442.0], [111.043701, 439.0], [123.043701, 445.0], [125.059601, 393.0], [138.054901, 311.0], [139.039993, 358.0], [149.059799, 430.0], [203.104904, 352.0], [207.064697, 369.0], [221.305496, 973.0], [327.070099, 574.0], [327.109711, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_2:scan:715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346916", "EXTRACTSCAN": "25377", "SCANS": "25377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9501000000-d182bb3d9df9cc4c4886"}, "peaks": [[50.765301, 236.0], [57.0336, 372.0], [59.012798, 999.0], [65.151604, 250.0], [69.094704, 267.0], [69.293503, 245.0], [71.012901, 335.0], [72.992104, 356.0], [73.028702, 326.0], [79.956398, 271.0], [80.964401, 302.0], [83.013199, 326.0], [83.0494, 321.0], [85.028603, 573.0], [87.008003, 526.0], [95.049004, 277.0], [97.028702, 403.0], [97.065002, 265.0], [99.044197, 651.0], [101.023804, 308.0], [109.028297, 235.0], [109.064903, 484.0], [111.044502, 512.0], [113.023903, 287.0], [115.039001, 339.0], [123.044098, 548.0], [123.080399, 253.0], [125.060204, 681.0], [129.439697, 312.0], [137.060898, 287.0], [139.075394, 289.0], [148.6586, 236.0], [225.039398, 448.0], [246.968002, 233.0], [315.107208, 713.0], [315.147888, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Phe (delta mass: 207.0522 Da; putative annotation: N/A; putative formula: C4H10N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082613:GIMap_P2_SI_Aq-Org_Mixed_B7:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346917", "EXTRACTSCAN": "25378", "SCANS": "25378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1940000000-1328a147732b2b8f7470"}, "peaks": [[54.540001, 21.0], [71.608498, 28.0], [72.009003, 24.0], [74.024597, 38.0], [96.960197, 157.0], [99.974503, 20.0], [111.403, 19.0], [120.333298, 19.0], [127.0513, 204.0], [128.0354, 999.0], [128.0448, 45.0], [147.045303, 156.0], [154.906799, 21.0], [162.0569, 69.0], [164.071701, 471.0], [206.046204, 41.0], [212.410599, 20.0], [257.093811, 86.0], [275.104889, 228.0], [293.11441, 527.0], [345.088806, 28.0], [500.237915, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 310.2148 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:4652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346918", "EXTRACTSCAN": "25379", "SCANS": "25379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9544321000-c7f9e255f3cc87f71327"}, "peaks": [[51.581699, 138.0], [52.597801, 131.0], [54.681301, 130.0], [58.230499, 144.0], [58.391602, 135.0], [59.012402, 359.0], [71.012398, 267.0], [76.643799, 143.0], [78.957497, 190.0], [83.049202, 144.0], [85.027901, 283.0], [101.023003, 212.0], [118.003799, 154.0], [125.023201, 147.0], [149.964996, 150.0], [171.101395, 404.0], [188.292496, 147.0], [209.117203, 781.0], [220.587402, 164.0], [327.2164, 999.0], [429.247711, 273.0], [489.269989, 578.0], [531.284424, 409.0], [591.298706, 258.0], [651.320923, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GalacturonicAcid (delta mass: 54.005 Da; putative annotation: N/A; putative formula: C3H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1691_Ld1s_plus_ABX_gut_P79_20200814210351:scan:82", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346919", "EXTRACTSCAN": "25380", "SCANS": "25380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-6920000000-b0f24506cbe3daccbe63"}, "peaks": [[50.661598, 75.0], [51.740898, 83.0], [53.450298, 84.0], [59.008701, 347.0], [68.421501, 79.0], [71.008904, 544.0], [74.0196, 114.0], [76.922798, 79.0], [76.933502, 80.0], [78.954803, 999.0], [86.429398, 89.0], [87.053497, 128.0], [88.037498, 136.0], [89.021599, 260.0], [92.926399, 247.0], [94.9235, 107.0], [96.5392, 101.0], [96.968697, 589.0], [101.004303, 438.0], [101.023399, 272.0], [110.897797, 206.0], [110.984398, 302.0], [113.0345, 421.0], [115.002296, 183.0], [115.019997, 683.0], [119.033997, 285.0], [128.034698, 171.0], [131.014999, 865.0], [131.045303, 126.0], [131.081802, 205.0], [132.029602, 103.0], [157.030197, 140.0], [159.746597, 81.0], [173.103394, 186.0], [174.860397, 153.0], [185.056503, 162.0], [187.041306, 657.0], [247.026001, 546.0], [247.063202, 708.0], [247.089203, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 94.0422 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346920", "EXTRACTSCAN": "25381", "SCANS": "25381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9825000000-7acfd95d1596e8c3bc5b"}, "peaks": [[57.033699, 99.0], [59.012699, 287.0], [69.033501, 120.0], [71.012604, 219.0], [71.049103, 89.0], [72.992104, 433.0], [73.028198, 282.0], [75.007599, 240.0], [81.033401, 115.0], [83.049004, 95.0], [85.028397, 237.0], [87.0075, 214.0], [87.044098, 170.0], [89.023102, 148.0], [95.049103, 89.0], [97.028397, 172.0], [99.007401, 98.0], [99.043999, 174.0], [101.023499, 165.0], [109.028198, 98.0], [109.064903, 128.0], [111.0075, 102.0], [111.044098, 226.0], [113.023201, 126.0], [115.038696, 201.0], [121.064796, 100.0], [123.080101, 93.0], [125.023598, 100.0], [125.059898, 165.0], [127.038597, 86.0], [131.034393, 93.0], [135.080795, 102.0], [137.059998, 175.0], [139.075394, 95.0], [141.018402, 163.0], [141.054703, 105.0], [149.060394, 100.0], [149.095703, 240.0], [151.075699, 102.0], [153.0914, 104.0], [193.086502, 163.0], [220.475693, 439.0], [251.091705, 100.0], [269.102997, 272.0], [269.136292, 175.0], [287.111511, 90.0], [313.091705, 216.0], [313.129089, 107.0], [331.101593, 832.0], [331.139404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 232.1307 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:8308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346921", "EXTRACTSCAN": "25382", "SCANS": "25382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6976000000-5a66875c6913e16f9ffc"}, "peaks": [[59.012901, 259.0], [62.3466, 55.0], [69.956398, 62.0], [71.0131, 272.0], [73.028702, 107.0], [76.037498, 52.0], [83.013199, 80.0], [85.0289, 77.0], [89.023903, 151.0], [91.913498, 191.0], [100.743202, 57.0], [101.024101, 427.0], [106.813698, 70.0], [111.051598, 72.0], [113.024498, 163.0], [116.821297, 54.0], [120.662201, 61.0], [122.350601, 56.0], [123.0084, 62.0], [125.0242, 136.0], [130.062698, 58.0], [149.585098, 71.0], [161.045898, 140.0], [169.014404, 127.0], [169.748199, 66.0], [179.096405, 69.0], [179.104095, 58.0], [191.741592, 56.0], [193.050598, 105.0], [216.085098, 60.0], [245.694305, 61.0], [249.134293, 999.0], [250.136307, 87.0], [278.40979, 60.0], [289.070892, 133.0], [299.031891, 71.0], [299.991211, 74.0], [300.999207, 327.0], [302.003387, 82.0], [311.524902, 59.0], [312.240906, 60.0], [332.159698, 67.0], [343.457886, 58.0], [351.967285, 62.0], [353.2258, 54.0], [366.091492, 72.0], [390.820587, 65.0], [395.192108, 526.0], [401.815308, 63.0], [439.05899, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Glu (delta mass: 129.0428 Da; putative annotation: L-(+)-Glutamic acid - 30.0 eV; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:4494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346922", "EXTRACTSCAN": "25383", "SCANS": "25383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0970100000-adbd59c40de4c7ea645e"}, "peaks": [[82.029602, 16.0], [112.040001, 12.0], [127.0513, 287.0], [128.035202, 998.0], [145.061996, 24.0], [146.0457, 42.0], [147.045105, 25.0], [164.071304, 87.0], [180.066498, 24.0], [194.093506, 14.0], [195.078598, 21.0], [213.086899, 17.0], [214.086502, 20.0], [231.114197, 54.0], [238.083206, 19.0], [239.067093, 76.0], [257.077209, 50.0], [259.262512, 10.0], [275.10379, 999.0], [293.114197, 19.0], [316.166107, 12.0], [342.10849, 10.0], [342.147614, 39.0], [360.156403, 16.0], [386.135101, 54.0], [404.143311, 45.0], [422.155304, 251.0], [422.246094, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 324.1061 Da; putative annotation: Lactulose - 30.0 eV; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:6130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346923", "EXTRACTSCAN": "25384", "SCANS": "25384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvo-0503244910-5fb2f01445263644816b"}, "peaks": [[59.011799, 171.0], [101.009903, 97.0], [141.012299, 268.0], [143.983398, 97.0], [161.041306, 999.0], [179.059402, 171.0], [281.080109, 171.0], [323.090607, 171.0], [341.104004, 658.0], [383.149597, 171.0], [425.136688, 268.0], [443.147705, 439.0], [485.178711, 97.0], [503.151398, 853.0], [545.181213, 268.0], [587.195984, 439.0], [605.194214, 268.0], [663.165527, 97.0], [665.222778, 512.0], [685.941528, 97.0], [688.103821, 97.0], [688.760193, 97.0], [688.863525, 97.0], [689.15863, 97.0], [689.822815, 97.0], [699.286072, 97.0], [704.935303, 171.0], [706.877014, 97.0], [707.220825, 439.0], [707.774109, 97.0], [708.840088, 97.0], [719.253906, 97.0], [719.378296, 171.0], [723.190491, 97.0], [725.346375, 97.0], [726.7854, 97.0], [730.932495, 97.0], [731.217529, 97.0], [742.823792, 97.0], [743.655212, 97.0], [748.765076, 97.0], [749.018921, 97.0], [749.23053, 341.0], [749.742188, 97.0], [758.804993, 97.0], [767.240784, 171.0], [796.417297, 171.0], [809.263611, 97.0], [827.281921, 341.0], [827.520386, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 329.0524 Da; putative annotation: Adenosine 5'-monophosphate; putative formula: C10H12N5O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "572.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_17:scan:6677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346924", "EXTRACTSCAN": "25385", "SCANS": "25385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdj-6229310000-5dbf17d19fe9c787357b"}, "peaks": [[78.9123, 12.0], [78.957901, 999.0], [96.968498, 207.0], [110.984299, 36.0], [121.1007, 10.0], [134.046097, 68.0], [150.979294, 19.0], [156.957703, 10.0], [158.924393, 157.0], [174.979294, 65.0], [192.9897, 19.0], [207.005707, 32.0], [211.000595, 33.0], [225.016403, 31.0], [226.741806, 13.0], [243.026993, 77.0], [272.956787, 310.0], [304.98291, 934.0], [328.044891, 240.0], [346.055389, 513.0], [408.011292, 578.0], [492.116608, 12.0], [572.079712, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 183.1734 Da; putative annotation: N/A; putative formula: C10H21N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:13093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346925", "EXTRACTSCAN": "25386", "SCANS": "25386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mo-8982000000-e00ece475239416dd623"}, "peaks": [[44.370399, 107.0], [55.589199, 104.0], [59.014198, 349.0], [65.616898, 115.0], [71.014, 132.0], [71.693703, 111.0], [73.029701, 137.0], [85.030403, 115.0], [88.924004, 153.0], [89.024902, 329.0], [92.100601, 109.0], [101.024002, 226.0], [113.024902, 203.0], [119.035004, 222.0], [145.099396, 385.0], [161.045395, 166.0], [179.056396, 723.0], [200.176498, 266.0], [221.067703, 341.0], [244.166397, 999.0], [283.328003, 119.0], [286.1745, 112.0], [316.191986, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 270.1464 Da; putative annotation: N/A; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:9044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346926", "EXTRACTSCAN": "25387", "SCANS": "25387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1009-4890000000-e5d56d926685e89c9ccc"}, "peaks": [[59.0131, 638.0], [60.203701, 22.0], [71.013298, 137.0], [79.228203, 24.0], [83.040001, 25.0], [85.029099, 42.0], [89.023903, 175.0], [91.9142, 53.0], [92.182503, 31.0], [96.7295, 25.0], [99.044998, 76.0], [101.0242, 73.0], [109.029503, 93.0], [112.286301, 28.0], [113.024399, 68.0], [119.035103, 82.0], [135.008606, 308.0], [135.044998, 128.0], [151.003494, 499.0], [152.006897, 61.0], [153.019196, 502.0], [153.024902, 30.0], [165.056, 121.0], [165.128601, 62.0], [172.428894, 27.0], [177.019302, 29.0], [195.066406, 68.0], [196.744797, 25.0], [198.746704, 29.0], [207.138702, 131.0], [209.118195, 284.0], [210.122406, 67.0], [211.814407, 30.0], [225.150101, 98.0], [240.942398, 28.0], [242.058899, 78.0], [243.066696, 76.0], [251.129501, 76.0], [252.2603, 27.0], [256.237701, 26.0], [261.126495, 30.0], [269.139404, 999.0], [270.142914, 172.0], [287.056488, 207.0], [288.060486, 32.0], [297.062195, 75.0], [405.119598, 75.0], [449.108093, 30.0], [449.203186, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 60.0942 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MOCK_24HRS_E_LIPID_067_NEG_24Mar16_Legolas_Mclass:scan:2907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346927", "EXTRACTSCAN": "25388", "SCANS": "25388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmi-0940000000-be2c4fe4e09511fee5d5"}, "peaks": [[105.933197, 305.0], [125.146004, 109.0], [126.185402, 258.0], [151.048706, 464.0], [169.065399, 999.0], [183.248901, 338.0], [185.236496, 317.0], [186.077194, 139.0], [201.349304, 788.0], [211.134094, 756.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 18.0098 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep3:scan:2559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346928", "EXTRACTSCAN": "25389", "SCANS": "25389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0900000000-9bd2b68372acff81f670"}, "peaks": [[146.319901, 68.0], [148.052902, 398.0], [149.059097, 999.0], [149.072006, 93.0], [149.097702, 169.0], [149.571198, 68.0], [153.360794, 68.0], [156.520493, 68.0], [157.053406, 203.0], [158.060196, 169.0], [159.067993, 93.0], [160.040298, 237.0], [160.847397, 466.0], [161.0009, 68.0], [161.048294, 279.0], [162.057007, 254.0], [162.069794, 68.0], [162.227203, 68.0], [162.239594, 119.0], [163.578094, 68.0], [164.046204, 135.0], [164.081894, 161.0], [167.153107, 68.0], [168.889893, 68.0], [172.231003, 68.0], [175.362, 68.0], [176.069199, 237.0], [176.420303, 68.0], [176.767899, 68.0], [178.338501, 68.0], [178.940399, 68.0], [179.421997, 68.0], [180.924194, 68.0], [181.961899, 68.0], [182.241898, 68.0], [183.304199, 68.0], [189.758408, 68.0], [191.770599, 68.0], [194.081894, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 358.1453 Da; putative annotation: N/A; putative formula: C17H26O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC29:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346929", "EXTRACTSCAN": "25390", "SCANS": "25390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9703050000-bdcb89ce3a32e1b1ba51"}, "peaks": [[56.209301, 39.0], [71.012199, 209.0], [75.007301, 101.0], [78.903999, 42.0], [79.154503, 51.0], [83.012398, 408.0], [85.027901, 332.0], [87.007103, 66.0], [91.9049, 201.0], [95.012398, 104.0], [97.028198, 46.0], [99.007401, 113.0], [113.023201, 640.0], [115.658798, 48.0], [120.144501, 64.0], [121.028397, 248.0], [136.051804, 80.0], [140.150299, 54.0], [164.835907, 49.0], [167.1147, 60.0], [175.024704, 254.0], [209.738297, 58.0], [242.383896, 51.0], [278.088593, 51.0], [357.135406, 590.0], [358.140106, 67.0], [533.168213, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 140.0393 Da; putative annotation: N/A; putative formula: C7H9OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346930", "EXTRACTSCAN": "25391", "SCANS": "25391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9812000000-fe5b3b74d72c7b86ce9f"}, "peaks": [[57.0336, 224.0], [59.012798, 894.0], [71.012802, 832.0], [72.991997, 733.0], [73.028397, 384.0], [75.007698, 357.0], [78.958, 309.0], [80.964203, 526.0], [83.012703, 289.0], [85.028397, 795.0], [87.007698, 846.0], [89.0233, 282.0], [96.959099, 451.0], [97.028503, 408.0], [99.007698, 423.0], [99.924698, 264.0], [100.039299, 348.0], [101.0233, 487.0], [103.919296, 579.0], [109.028603, 232.0], [110.023697, 231.0], [111.007797, 295.0], [112.039398, 410.0], [113.023499, 764.0], [115.002602, 268.0], [116.927399, 304.0], [124.039398, 424.0], [127.0392, 265.0], [129.018204, 375.0], [136.039505, 277.0], [139.0392, 238.0], [143.034195, 224.0], [146.960403, 254.0], [150.055099, 325.0], [170.045105, 241.0], [174.091797, 261.0], [174.955704, 657.0], [190.087402, 234.0], [190.123398, 228.0], [210.648102, 225.0], [232.097595, 217.0], [233.129105, 236.0], [234.113403, 269.0], [235.925705, 283.0], [277.119293, 380.0], [321.108795, 515.0], [364.07019, 314.0], [364.117004, 513.0], [365.062592, 266.0], [365.097992, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 450.3167 Da; putative annotation: N/A; putative formula: C27H46O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "819.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346931", "EXTRACTSCAN": "25392", "SCANS": "25392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9311010000-35d9485e9f2744a76394"}, "peaks": [[59.012798, 329.0], [59.708302, 216.0], [60.169102, 229.0], [64.709602, 204.0], [67.306602, 222.0], [70.106598, 231.0], [71.012901, 629.0], [71.823898, 222.0], [72.992104, 614.0], [73.328003, 233.0], [74.043999, 197.0], [75.007698, 471.0], [76.460999, 223.0], [82.522301, 219.0], [83.256798, 271.0], [85.028603, 289.0], [90.583, 286.0], [113.023499, 999.0], [122.298401, 232.0], [148.235901, 219.0], [174.6474, 229.0], [182.0513, 237.0], [186.472504, 217.0], [213.829193, 344.0], [243.176605, 235.0], [351.057495, 476.0], [364.495789, 224.0], [444.540985, 259.0], [525.745728, 229.0], [598.935913, 287.0], [598.995728, 223.0], [622.163086, 297.0], [766.870728, 290.0], [800.750183, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Arabitol - 30.0 eV (delta mass: 308.1107 Da; putative annotation: N/A; putative formula: C10H8N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run303:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346932", "EXTRACTSCAN": "25393", "SCANS": "25393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-6590000000-38503c967cfe90f7773a"}, "peaks": [[71.013802, 91.0], [73.029404, 13.0], [85.029404, 24.0], [87.008698, 12.0], [89.024399, 707.0], [89.027702, 29.0], [89.029198, 20.0], [95.013802, 11.0], [101.024399, 107.0], [113.024498, 74.0], [117.055702, 12.0], [119.035004, 71.0], [133.050705, 342.0], [135.066406, 92.0], [143.035004, 12.0], [147.916504, 11.0], [161.045502, 16.0], [179.056198, 24.0], [202.078796, 127.0], [202.095901, 30.0], [202.100601, 16.0], [297.119202, 999.0], [297.136993, 13.0], [297.149689, 12.0], [369.140289, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 293.3478 Da; putative annotation: N/A; putative formula: C21H43NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "552.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_4_NEG_C18:scan:11704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346933", "EXTRACTSCAN": "25394", "SCANS": "25394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dl-3492200000-3e91b541ccf5ab53e35e"}, "peaks": [[78.958702, 922.0], [96.960403, 175.0], [96.969398, 252.0], [130.789307, 167.0], [152.995697, 437.0], [164.498703, 175.0], [178.279907, 330.0], [180.689407, 178.0], [194.923004, 161.0], [211.110504, 167.0], [223.001007, 777.0], [224.072601, 254.0], [238.376495, 160.0], [241.0121, 448.0], [255.2332, 999.0], [259.023712, 228.0], [297.036285, 214.0], [315.258606, 166.0], [367.536804, 168.0], [378.233398, 666.0], [493.350494, 759.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ63_neg_1:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346934", "EXTRACTSCAN": "25395", "SCANS": "25395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9350000000-4849db3540f9e1dbbffb"}, "peaks": [[51.1381, 189.0], [51.5868, 163.0], [56.518902, 158.0], [59.012699, 409.0], [60.849602, 197.0], [65.170898, 161.0], [69.033699, 186.0], [71.012901, 292.0], [72.991699, 244.0], [73.028397, 303.0], [73.286797, 160.0], [75.007698, 240.0], [75.666298, 174.0], [83.049301, 301.0], [85.028397, 429.0], [87.007797, 898.0], [87.044197, 215.0], [90.499702, 197.0], [97.028397, 357.0], [99.044403, 304.0], [101.023399, 293.0], [109.028999, 211.0], [127.075302, 185.0], [128.891907, 226.0], [131.034698, 268.0], [171.065506, 346.0], [189.140503, 486.0], [225.135895, 334.0], [225.157806, 251.0], [232.924606, 195.0], [233.068405, 837.0], [233.098404, 321.0], [233.129395, 340.0], [233.154495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 152.0052 Da; putative annotation: N/A; putative formula: C14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:10107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346935", "EXTRACTSCAN": "25396", "SCANS": "25396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8595200000-85a34e50ab243f7341fe"}, "peaks": [[50.070301, 70.0], [52.064499, 68.0], [57.982101, 76.0], [58.085499, 65.0], [59.013199, 184.0], [59.768902, 76.0], [60.2579, 81.0], [60.469101, 68.0], [63.952801, 65.0], [64.8591, 69.0], [68.464401, 78.0], [68.878304, 79.0], [71.013199, 164.0], [73.6922, 80.0], [80.738098, 67.0], [82.307404, 79.0], [84.108704, 81.0], [89.0242, 176.0], [101.0243, 139.0], [101.6092, 74.0], [107.596703, 80.0], [113.024498, 108.0], [114.466599, 75.0], [125.024696, 96.0], [147.266495, 80.0], [161.808594, 91.0], [169.014206, 211.0], [211.460205, 81.0], [222.316696, 84.0], [233.345398, 89.0], [238.604797, 86.0], [256.8508, 82.0], [271.108704, 999.0], [272.112213, 182.0], [278.351898, 81.0], [315.051208, 443.0], [316.054901, 103.0], [319.975006, 109.0], [327.124298, 184.0], [375.419891, 88.0], [380.718597, 95.0], [390.085785, 100.0], [433.542786, 87.0], [455.764587, 93.0], [495.129486, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 225.9208 Da; putative annotation: N/A; putative formula: H-2N6O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.876000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:99", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346936", "EXTRACTSCAN": "25397", "SCANS": "25397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2900000000-4249fbe30f6a7b48e0bc"}, "peaks": [[51.777, 52.0], [58.052799, 51.0], [59.012501, 74.0], [71.012604, 212.0], [73.244301, 53.0], [75.792503, 56.0], [82.313797, 66.0], [85.028099, 151.0], [89.023201, 98.0], [101.023003, 198.0], [113.0233, 630.0], [124.006104, 92.0], [130.982697, 136.0], [143.033997, 83.0], [146.960098, 164.0], [158.977203, 332.0], [161.044296, 141.0], [164.926498, 100.0], [174.708801, 77.0], [174.955307, 999.0], [183.636002, 64.0], [183.758408, 62.0], [191.055695, 95.0], [198.831604, 67.0], [288.937408, 323.0], [304.914886, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 950.5802 Da; putative annotation: N/A; putative formula: C53H82N4O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1131.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346937", "EXTRACTSCAN": "25398", "SCANS": "25398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdo-4910202000-bfa0ca7cffae0cef65ca"}, "peaks": [[50.1371, 33.0], [59.0131, 281.0], [67.478798, 21.0], [69.041397, 28.0], [71.013199, 141.0], [72.992699, 32.0], [73.028801, 166.0], [85.029198, 148.0], [86.000504, 47.0], [87.008301, 112.0], [87.044601, 79.0], [89.023903, 52.0], [91.893303, 33.0], [93.075401, 25.0], [99.008003, 25.0], [101.024399, 91.0], [103.0401, 78.0], [104.823196, 26.0], [110.745201, 28.0], [113.024399, 35.0], [115.039902, 131.0], [127.040497, 55.0], [131.034897, 246.0], [141.092102, 999.0], [143.034698, 307.0], [145.0504, 128.0], [163.061005, 245.0], [169.123306, 111.0], [187.134903, 35.0], [205.071701, 348.0], [208.670197, 28.0], [247.081604, 80.0], [272.868591, 27.0], [291.107391, 33.0], [311.222412, 97.0], [451.218689, 668.0], [479.247009, 74.0], [621.34967, 658.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-methoxy-9,10-dihydrophenanthrene-2,7-diol (delta mass: 14.0283 Da; putative annotation: N/A; putative formula: H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:10140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346938", "EXTRACTSCAN": "25399", "SCANS": "25399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02bf-1790000000-86b39bd27bdb9acc1f77"}, "peaks": [[52.974998, 150.0], [61.600399, 159.0], [73.705597, 142.0], [101.760399, 151.0], [116.928299, 811.0], [120.911697, 169.0], [136.045502, 162.0], [147.5961, 191.0], [178.292206, 285.0], [198.087708, 176.0], [213.111694, 751.0], [226.070297, 184.0], [227.077606, 229.0], [240.087204, 243.0], [241.094696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tegaserod (delta mass: 60.0092 Da; putative annotation: N/A; putative formula: C4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project03_P1_A_75d3a213-5843-44bf-8cad-7badc8ecffdf_L_006_NEG_12Oct17_Lola-WCSH5805:scan:909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346939", "EXTRACTSCAN": "25400", "SCANS": "25400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0019000000-9b086ebcd38c591699be"}, "peaks": [[236.425095, 196.0], [285.153107, 166.0], [300.192505, 999.0], [332.3367, 207.0], [343.157104, 249.0], [344.035095, 243.0], [344.991913, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 165.0393 Da; putative annotation: N/A; putative formula: C4H11N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:5636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346940", "EXTRACTSCAN": "25401", "SCANS": "25401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6955300000-358e7143c764a430c553"}, "peaks": [[59.009102, 147.0], [61.983299, 685.0], [62.989799, 147.0], [63.962799, 147.0], [73.024399, 147.0], [81.035599, 147.0], [84.012802, 147.0], [87.0056, 147.0], [89.0215, 514.0], [101.020599, 343.0], [138.010498, 147.0], [141.020096, 147.0], [161.042496, 514.0], [163.019302, 147.0], [164.034698, 999.0], [165.031601, 147.0], [179.053299, 171.0], [191.991699, 147.0], [196.028107, 147.0], [200.942398, 147.0], [205.6091, 147.0], [210.080704, 147.0], [221.057404, 171.0], [222.072006, 147.0], [224.0177, 147.0], [236.010498, 147.0], [244.040298, 147.0], [263.079315, 147.0], [284.05661, 147.0], [287.013214, 147.0], [304.08371, 171.0], [310.934906, 147.0], [316.028503, 147.0], [326.055511, 147.0], [327.221313, 147.0], [337.133911, 147.0], [339.071991, 147.0], [348.116699, 147.0], [355.113495, 147.0], [363.901611, 147.0], [368.174194, 147.0], [383.130493, 147.0], [421.063812, 147.0], [443.985687, 147.0], [445.022797, 147.0], [446.105591, 147.0], [474.108002, 147.0], [474.977509, 147.0], [488.220795, 147.0], [506.170288, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Hydroxy-2-(naphthalen-2-yl)acetamide (delta mass: 348.1026 Da; putative annotation: N/A; putative formula: C20H17N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE75:scan:4812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346941", "EXTRACTSCAN": "25402", "SCANS": "25402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0900000000-23aab9b8827570fd8e9b"}, "peaks": [[59.380501, 16.0], [61.925499, 14.0], [65.039299, 28.0], [66.486702, 14.0], [66.9524, 14.0], [80.6007, 15.0], [93.034599, 42.0], [107.037598, 605.0], [108.045403, 105.0], [109.0672, 15.0], [110.411598, 14.0], [130.210907, 14.0], [131.992096, 16.0], [154.065903, 35.0], [156.081497, 37.0], [166.066193, 29.0], [173.180695, 15.0], [182.060898, 217.0], [183.069, 41.0], [184.076706, 999.0], [184.289001, 19.0], [196.524506, 14.0], [263.461395, 17.0], [349.9151, 18.0], [354.354614, 17.0], [476.871307, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 696.6132 Da; putative annotation: N/A; putative formula: C40H80N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.636000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_6gi_neg:scan:9801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346942", "EXTRACTSCAN": "25403", "SCANS": "25403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9320000100-ad9a810693d3ca9ab93d"}, "peaks": [[67.361397, 112.0], [78.957901, 563.0], [86.550499, 137.0], [92.219101, 999.0], [96.9683, 160.0], [103.683998, 113.0], [111.042297, 133.0], [123.258499, 121.0], [173.845703, 159.0], [194.447906, 153.0], [236.405807, 134.0], [241.010101, 414.0], [491.917908, 158.0], [793.57843, 370.0], [835.582275, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(2-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxylic acid (delta mass: 223.0771 Da; putative annotation: N/A; putative formula: C10H13N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:26:scan:584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346943", "EXTRACTSCAN": "25404", "SCANS": "25404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0950000000-55c02e5bb72b007064fe"}, "peaks": [[62.893799, 36.0], [63.776901, 38.0], [87.118698, 41.0], [106.027603, 64.0], [114.055199, 149.0], [133.014801, 113.0], [135.066803, 178.0], [149.034393, 93.0], [150.041794, 93.0], [154.061707, 142.0], [158.0457, 66.0], [162.517105, 48.0], [178.072998, 909.0], [222.063095, 999.0], [244.047302, 47.0], [361.017487, 46.0], [361.128693, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 572.4818 Da; putative annotation: N/A; putative formula: C38H60N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.504000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090005:Yeast_12C_10mM17min_ddMS_neg_1:scan:3947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346944", "EXTRACTSCAN": "25405", "SCANS": "25405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdl-1190000000-5ba3b01018e853f185d4"}, "peaks": [[59.540699, 45.0], [67.787903, 44.0], [70.650299, 39.0], [75.092598, 47.0], [76.295502, 41.0], [78.955902, 274.0], [89.812401, 42.0], [92.293404, 41.0], [96.959999, 56.0], [98.950203, 52.0], [106.159897, 46.0], [147.294296, 43.0], [152.995804, 476.0], [169.432098, 54.0], [171.884094, 46.0], [200.171295, 45.0], [213.298004, 59.0], [223.001297, 259.0], [241.011902, 999.0], [253.217194, 409.0], [255.232895, 854.0], [259.0224, 146.0], [277.217194, 687.0], [279.23291, 392.0], [297.037506, 126.0], [303.227386, 139.0], [391.225006, 75.0], [434.972595, 48.0], [517.205872, 47.0], [645.982422, 51.0], [648.734009, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346945", "EXTRACTSCAN": "25406", "SCANS": "25406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9535000000-090888f058970923c1c3"}, "peaks": [[55.017899, 115.0], [57.033501, 169.0], [59.012901, 348.0], [67.597, 105.0], [69.033699, 146.0], [69.797401, 110.0], [71.012802, 195.0], [71.049599, 143.0], [71.8759, 111.0], [72.991997, 491.0], [73.028503, 274.0], [75.007698, 321.0], [83.0494, 183.0], [85.028603, 320.0], [87.007797, 399.0], [95.049004, 196.0], [97.028099, 187.0], [97.144203, 119.0], [99.008499, 125.0], [99.044197, 201.0], [100.039803, 140.0], [101.023804, 216.0], [109.029099, 120.0], [109.064598, 175.0], [111.612, 112.0], [113.023201, 121.0], [113.059898, 140.0], [121.065201, 108.0], [123.043999, 244.0], [125.059898, 134.0], [127.039299, 238.0], [137.059998, 182.0], [139.075699, 194.0], [151.076096, 152.0], [165.056503, 111.0], [169.086105, 157.0], [207.102203, 127.0], [219.287903, 468.0], [219.314697, 323.0], [269.102905, 241.0], [285.134491, 183.0], [287.111511, 196.0], [291.404602, 118.0], [295.081207, 125.0], [295.124298, 105.0], [303.155304, 219.0], [313.093414, 275.0], [313.129913, 193.0], [331.099792, 999.0], [331.142914, 971.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 326.1141 Da; putative annotation: 6a,7,8,12a-Tetrahydroxy-3-methyl-2,3,4,5,6,7-hexahydrobenzo[a]anthracene-1,12-dione; putative formula: C19H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:BP_905_NEG:scan:1445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346946", "EXTRACTSCAN": "25407", "SCANS": "25407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009001000-788b53d453fdac016ccf"}, "peaks": [[169.660995, 14.0], [176.8255, 15.0], [178.965302, 13.0], [192.688995, 14.0], [195.928894, 14.0], [199.829895, 15.0], [206.270706, 27.0], [241.091797, 15.0], [256.878387, 13.0], [325.107208, 999.0], [326.116089, 50.0], [327.122711, 533.0], [341.824402, 15.0], [381.076508, 13.0], [382.058685, 14.0], [537.187317, 17.0], [538.198608, 59.0], [539.206421, 16.0], [634.208984, 24.0], [635.221619, 46.0], [652.220581, 62.0], [653.239624, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 88.0163 Da; putative annotation: D-(+)-Glyceric acid - 30.0 eV; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_69:scan:426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346947", "EXTRACTSCAN": "25408", "SCANS": "25408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9100000000-2d164ff357ee321505d4"}, "peaks": [[54.7169, 157.0], [57.0354, 263.0], [59.014301, 742.0], [71.011299, 310.0], [71.0159, 491.0], [72.377098, 179.0], [75.010201, 678.0], [85.029297, 999.0], [87.007401, 336.0], [89.039597, 180.0], [113.024002, 947.0], [249.177399, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 324.194 Da; putative annotation: N/A; putative formula: C18H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096960_n:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346948", "EXTRACTSCAN": "25409", "SCANS": "25409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ya-9300000000-154b72d0cab91b25c5cf"}, "peaks": [[57.032902, 334.0], [59.012199, 895.0], [69.126404, 246.0], [71.0121, 234.0], [73.028, 369.0], [79.0438, 240.0], [83.0485, 364.0], [85.027901, 648.0], [87.043503, 463.0], [95.271202, 263.0], [96.958298, 287.0], [99.043602, 999.0], [111.714401, 246.0], [113.059303, 358.0], [115.0383, 548.0], [123.080498, 492.0], [131.135696, 264.0], [397.215698, 322.0], [411.243103, 454.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 256.0734 Da; putative annotation: N/A; putative formula: C15H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12LM_BESC-133-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run243:scan:2099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346949", "EXTRACTSCAN": "25410", "SCANS": "25410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-2931100000-0454dd73ad805210531f"}, "peaks": [[83.013802, 52.0], [85.029503, 175.0], [87.008698, 46.0], [89.024399, 197.0], [92.026703, 45.0], [93.034599, 483.0], [95.013802, 42.0], [97.029503, 40.0], [99.008797, 98.0], [101.024399, 272.0], [109.029503, 43.0], [113.024498, 266.0], [119.035103, 145.0], [119.050301, 54.0], [121.029602, 747.0], [125.024399, 152.0], [133.029602, 38.0], [135.045197, 177.0], [136.048492, 58.0], [137.024506, 791.0], [139.040207, 74.0], [143.035004, 157.0], [145.029602, 141.0], [151.003693, 197.0], [151.0401, 43.0], [152.007095, 62.0], [153.019501, 38.0], [161.024506, 121.0], [161.045593, 318.0], [163.0401, 80.0], [173.497192, 72.0], [176.048096, 45.0], [179.035202, 64.0], [179.056107, 227.0], [197.060898, 181.0], [199.076401, 58.0], [202.078796, 394.0], [202.095901, 100.0], [202.100601, 58.0], [221.066696, 188.0], [227.071396, 640.0], [245.066803, 155.0], [263.077301, 196.0], [281.066711, 141.0], [287.056, 39.0], [305.087799, 80.0], [323.098511, 714.0], [443.119812, 999.0], [551.25, 48.0], [597.151794, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 140.308 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_icMERS_36HRS_3_Lipid_012_NEG_23Nov16_Precious_HSS-T3_A924:scan:2481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346950", "EXTRACTSCAN": "25411", "SCANS": "25411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0269000000-67c1798856c45e59b3bb"}, "peaks": [[95.037903, 22.0], [111.102097, 81.0], [155.119797, 102.0], [157.305099, 337.0], [169.249207, 74.0], [183.535904, 93.0], [201.379501, 162.0], [207.536606, 90.0], [225.376297, 75.0], [233.030197, 53.0], [241.200394, 85.0], [243.104202, 41.0], [253.359604, 99.0], [255.188004, 99.0], [256.054413, 89.0], [257.501312, 111.0], [264.166412, 232.0], [271.174286, 71.0], [272.276794, 49.0], [276.384491, 19.0], [278.91391, 64.0], [283.927399, 48.0], [291.458405, 159.0], [293.217499, 191.0], [295.354004, 96.0], [298.942596, 129.0], [307.468506, 50.0], [308.282715, 112.0], [309.344086, 944.0], [310.355988, 61.0], [311.428589, 185.0], [313.310486, 78.0], [315.03479, 52.0], [317.185089, 42.0], [325.417786, 197.0], [326.273987, 164.0], [335.346802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 192.0264 Da; putative annotation: N/A; putative formula: C10H10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:8728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346951", "EXTRACTSCAN": "25412", "SCANS": "25412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05xr-3913200000-c183fa564d0626b0e179"}, "peaks": [[50.9174, 147.0], [54.604698, 161.0], [59.0131, 467.0], [61.307999, 127.0], [61.872799, 136.0], [65.942497, 155.0], [71.104401, 150.0], [73.0289, 221.0], [76.252899, 174.0], [77.683998, 141.0], [83.049698, 259.0], [101.0243, 259.0], [104.316803, 182.0], [106.447998, 157.0], [112.985298, 222.0], [116.190697, 154.0], [120.469597, 159.0], [121.029297, 658.0], [125.0242, 204.0], [128.169998, 137.0], [129.296707, 161.0], [133.029602, 181.0], [150.031906, 386.0], [162.428696, 159.0], [164.047806, 252.0], [165.055603, 999.0], [178.812393, 171.0], [195.065903, 449.0], [199.129303, 186.0], [205.087006, 286.0], [240.253906, 167.0], [264.759186, 176.0], [305.517609, 181.0], [327.124298, 331.0], [327.14389, 231.0], [329.140106, 248.0], [329.502289, 187.0], [339.12381, 204.0], [340.129608, 185.0], [354.106903, 188.0], [362.781006, 177.0], [371.113586, 262.0], [457.400208, 201.0], [467.493286, 199.0], [475.197113, 924.0], [521.162476, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.beta.-Naltrexol (delta mass: 195.1149 Da; putative annotation: N/A; putative formula: C13H13N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC01:scan:43979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346952", "EXTRACTSCAN": "25413", "SCANS": "25413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0001950000-025aa4a3cceaf6e17d0a"}, "peaks": [[342.164703, 829.0], [463.281006, 494.0], [491.253815, 386.0], [491.274902, 196.0], [491.274902, 340.0], [491.274902, 458.0], [491.278412, 628.0], [491.281891, 618.0], [491.975891, 170.0], [492.134491, 335.0], [492.272003, 319.0], [492.282593, 191.0], [492.289612, 608.0], [492.412994, 206.0], [492.84671, 118.0], [493.298309, 608.0], [493.573608, 160.0], [519.2677, 695.0], [519.271301, 479.0], [519.274902, 299.0], [519.274902, 999.0], [520.270996, 309.0], [537.365601, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 248.1053 Da; putative annotation: N/A; putative formula: C7H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346953", "EXTRACTSCAN": "25414", "SCANS": "25414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9761100000-6b651a251e58b1c8442e"}, "peaks": [[57.033501, 189.0], [59.012798, 672.0], [69.033401, 201.0], [71.012703, 207.0], [72.992104, 499.0], [73.028503, 601.0], [75.007698, 174.0], [81.033203, 184.0], [83.049103, 196.0], [85.028999, 275.0], [87.007698, 447.0], [87.043999, 165.0], [95.0494, 223.0], [97.028397, 324.0], [99.008202, 225.0], [101.023697, 286.0], [109.028297, 206.0], [109.064903, 209.0], [111.043503, 316.0], [113.023102, 224.0], [123.043999, 271.0], [125.059799, 216.0], [137.059998, 216.0], [137.096298, 178.0], [139.038696, 282.0], [149.060104, 192.0], [151.076202, 294.0], [163.075897, 193.0], [177.091202, 271.0], [187.112701, 183.0], [189.091797, 260.0], [193.088104, 174.0], [203.107193, 184.0], [205.085602, 177.0], [215.072601, 169.0], [215.106995, 233.0], [218.819702, 784.0], [218.846893, 572.0], [243.103302, 197.0], [247.066406, 177.0], [247.097107, 201.0], [273.115387, 176.0], [275.131409, 177.0], [287.128815, 181.0], [289.141113, 182.0], [331.121094, 181.0], [377.161194, 226.0], [393.157104, 228.0], [395.173889, 173.0], [439.161713, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 320.1264 Da; putative annotation: N/A; putative formula: C12H17N8OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346954", "EXTRACTSCAN": "25415", "SCANS": "25415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9631100000-e8b778a388d5dc8090ba"}, "peaks": [[57.0336, 251.0], [59.012901, 559.0], [69.033699, 155.0], [71.013, 219.0], [72.665199, 156.0], [72.992104, 473.0], [73.028603, 941.0], [75.007797, 280.0], [83.0131, 175.0], [83.049301, 209.0], [85.028397, 257.0], [87.007797, 447.0], [87.043999, 247.0], [97.028503, 385.0], [97.0653, 194.0], [99.007797, 201.0], [99.044098, 180.0], [101.023697, 203.0], [109.028702, 202.0], [109.065002, 156.0], [113.023102, 214.0], [123.044098, 268.0], [125.023903, 227.0], [127.039299, 159.0], [135.0448, 171.0], [137.059998, 248.0], [139.076401, 154.0], [143.034393, 205.0], [147.080597, 199.0], [149.060699, 236.0], [149.096695, 156.0], [151.076202, 151.0], [153.055801, 158.0], [163.075394, 259.0], [165.056198, 149.0], [173.096405, 162.0], [175.041, 160.0], [180.249298, 151.0], [205.088196, 175.0], [215.107407, 166.0], [218.715698, 391.0], [218.742905, 999.0], [245.115997, 192.0], [269.12149, 234.0], [287.633514, 147.0], [301.144897, 179.0], [303.140015, 229.0], [317.142212, 144.0], [343.157196, 171.0], [481.163513, 650.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 60.0769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D163_NEG:scan:3712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346955", "EXTRACTSCAN": "25416", "SCANS": "25416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-6900000000-2ca6a5f2832de24944ef"}, "peaks": [[52.6675, 69.0], [64.404404, 79.0], [65.092697, 63.0], [68.525002, 66.0], [71.013298, 97.0], [71.434601, 68.0], [72.3992, 68.0], [73.029099, 999.0], [75.432297, 70.0], [85.028999, 271.0], [101.023804, 93.0], [101.486702, 73.0], [112.3881, 68.0], [113.023697, 118.0], [114.929604, 80.0], [120.203697, 69.0], [131.034195, 93.0], [144.117996, 76.0], [145.9879, 67.0], [146.081604, 136.0], [147.084702, 283.0], [161.045105, 985.0], [178.983307, 354.0], [221.030106, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 228.0992 Da; putative annotation: N/A; putative formula: C11H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:9_Schmitt_Kopplin_A_Neg_MS2_1_28_07_2021:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346956", "EXTRACTSCAN": "25417", "SCANS": "25417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-9820000000-6d114c9f5d2f70ebb735"}, "peaks": [[59.014099, 493.0], [59.0172, 136.0], [59.019501, 53.0], [69.0327, 82.0], [71.015404, 53.0], [75.0075, 111.0], [79.054298, 82.0], [79.055199, 82.0], [81.0317, 53.0], [81.035301, 53.0], [81.036301, 53.0], [84.022003, 53.0], [85.027702, 82.0], [85.029602, 53.0], [89.019699, 53.0], [89.022598, 164.0], [89.024498, 111.0], [89.027397, 53.0], [89.028397, 53.0], [95.086899, 53.0], [97.0653, 999.0], [97.069298, 169.0], [97.072304, 82.0], [99.043701, 111.0], [101.025597, 111.0], [103.038597, 271.0], [103.040703, 247.0], [119.030998, 53.0], [119.032097, 53.0], [121.065804, 53.0], [123.044197, 53.0], [127.041199, 53.0], [137.096207, 53.0], [139.077103, 136.0], [145.049698, 329.0], [145.054596, 53.0], [145.057007, 53.0], [155.107605, 53.0], [163.075104, 53.0], [163.077698, 82.0], [181.077896, 53.0], [181.080597, 82.0], [181.083405, 329.0], [181.086105, 818.0], [181.099899, 53.0], [243.124298, 82.0], [287.105286, 82.0], [287.114014, 354.0], [287.120911, 193.0], [287.12439, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 136.4282 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S007:scan:2798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346957", "EXTRACTSCAN": "25418", "SCANS": "25418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-0906000000-a32a00ffdba370955837"}, "peaks": [[101.023399, 46.0], [102.056396, 23.0], [119.034103, 62.0], [128.032394, 52.0], [129.037704, 26.0], [131.031403, 72.0], [132.063599, 80.0], [133.051102, 592.0], [134.053299, 67.0], [135.015305, 13.0], [136.015198, 40.0], [138.0233, 40.0], [143.070602, 454.0], [144.033096, 138.0], [144.066605, 170.0], [145.068405, 14.0], [161.047104, 43.0], [163.061493, 101.0], [173.051407, 60.0], [179.056503, 289.0], [179.066803, 62.0], [181.071304, 999.0], [311.118713, 471.0], [312.054504, 80.0], [312.105713, 60.0], [312.120697, 30.0], [313.001099, 81.0], [313.117188, 362.0], [314.039307, 40.0], [314.110809, 60.0], [315.091797, 182.0], [315.127289, 532.0], [316.067993, 40.0], [316.089386, 61.0], [316.110687, 223.0], [316.147095, 61.0], [317.072205, 122.0], [317.102386, 162.0], [317.132599, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 206.0798 Da; putative annotation: N/A; putative formula: C9H18OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF84_NEG:scan:4527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346958", "EXTRACTSCAN": "25419", "SCANS": "25419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5792400000-286e1d3c60d2a43bfb9c"}, "peaks": [[50.0242, 13.0], [61.938702, 14.0], [71.013298, 93.0], [71.802498, 13.0], [73.028999, 122.0], [80.266403, 12.0], [83.013199, 38.0], [84.955002, 13.0], [85.028801, 50.0], [87.007896, 13.0], [88.2379, 15.0], [89.023804, 102.0], [91.0896, 12.0], [96.2267, 12.0], [97.0289, 125.0], [97.240799, 15.0], [101.023804, 324.0], [103.0392, 21.0], [113.023804, 40.0], [114.519699, 12.0], [115.0392, 38.0], [116.903603, 12.0], [119.034103, 47.0], [125.023399, 20.0], [143.034302, 28.0], [145.049606, 40.0], [149.595306, 14.0], [161.044693, 215.0], [163.060303, 144.0], [173.463699, 19.0], [196.078506, 14.0], [197.089203, 14.0], [205.070694, 999.0], [233.066101, 15.0], [247.081406, 120.0], [250.153702, 15.0], [307.101715, 22.0], [310.037292, 14.0], [324.059906, 15.0], [325.11261, 175.0], [332.428589, 14.0], [367.122986, 115.0], [367.146393, 24.0], [409.133209, 497.0], [427.144012, 42.0], [487.164886, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 151.1097 Da; putative annotation: N/A; putative formula: C8H13N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_5a_NEG:scan:2811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346959", "EXTRACTSCAN": "25420", "SCANS": "25420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4970000000-5a6500becf8a1580cf67"}, "peaks": [[57.033501, 16.0], [59.0126, 22.0], [72.991898, 11.0], [75.007698, 14.0], [78.917397, 14.0], [78.957901, 13.0], [79.956299, 33.0], [80.0495, 281.0], [80.915802, 15.0], [80.963997, 17.0], [81.033401, 28.0], [83.049103, 215.0], [87.007797, 14.0], [96.958801, 36.0], [97.064697, 13.0], [99.080704, 13.0], [106.028702, 70.0], [108.0811, 14.0], [116.994698, 14.0], [124.039398, 185.0], [125.095703, 15.0], [127.039803, 13.0], [133.064804, 14.0], [135.080902, 13.0], [136.075897, 999.0], [136.084793, 18.0], [150.018906, 209.0], [154.991592, 14.0], [179.143097, 22.0], [182.986603, 20.0], [185.152496, 12.0], [207.102097, 17.0], [215.118607, 54.0], [220.300797, 54.0], [220.983398, 25.0], [225.186096, 26.0], [226.992401, 13.0], [227.034805, 23.0], [227.166504, 11.0], [229.144394, 22.0], [243.1129, 183.0], [243.139801, 46.0], [246.999695, 11.0], [255.159195, 20.0], [266.985413, 25.0], [286.976501, 23.0], [287.040985, 18.0], [287.102905, 393.0], [287.186707, 167.0], [287.223206, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1122.3255 Da; putative annotation: N/A; putative formula: C78H42N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1301.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200509_neg_2:scan:246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346960", "EXTRACTSCAN": "25421", "SCANS": "25421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3910000000-8c1ca4dc5852af5c813a"}, "peaks": [[83.012398, 187.0], [84.373497, 61.0], [85.028, 94.0], [85.562599, 63.0], [87.007599, 78.0], [89.023102, 160.0], [92.926598, 101.0], [96.958801, 150.0], [97.028198, 322.0], [101.023003, 967.0], [110.973999, 177.0], [113.023102, 312.0], [113.801598, 64.0], [115.039001, 93.0], [119.0336, 106.0], [125.0224, 85.0], [143.0336, 341.0], [161.044495, 999.0], [163.2845, 68.0], [179.054993, 245.0], [203.054993, 124.0], [221.066193, 267.0], [320.559906, 95.0], [383.121399, 118.0], [419.793793, 79.0], [495.236603, 87.0], [727.486328, 91.0], [890.507812, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 161.9239 Da; putative annotation: N/A; putative formula: H-2N6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.969000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F3:scan:67", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346961", "EXTRACTSCAN": "25422", "SCANS": "25422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-5900000000-78df9f770bbee59bf45e"}, "peaks": [[59.013199, 36.0], [69.034103, 120.0], [71.013397, 26.0], [72.992699, 44.0], [73.029099, 11.0], [85.029099, 15.0], [87.0084, 26.0], [87.044899, 739.0], [89.0242, 68.0], [99.008598, 24.0], [101.024399, 28.0], [113.024597, 926.0], [129.019394, 20.0], [130.050903, 12.0], [131.035095, 999.0], [149.0457, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 98.0005 Da; putative annotation: N/A; putative formula: C4H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346962", "EXTRACTSCAN": "25423", "SCANS": "25423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-4910000000-17ca1ee9bad24baa5f6e"}, "peaks": [[55.0182, 47.0], [57.033901, 48.0], [59.013199, 140.0], [69.034103, 66.0], [71.013397, 471.0], [72.992699, 132.0], [75.008598, 59.0], [81.034302, 61.0], [83.013397, 54.0], [83.049896, 59.0], [85.029297, 276.0], [87.008598, 227.0], [93.034401, 49.0], [95.013702, 86.0], [95.0504, 55.0], [97.029404, 151.0], [99.008598, 162.0], [99.044998, 93.0], [109.029404, 120.0], [111.008698, 43.0], [111.045197, 94.0], [113.024597, 202.0], [115.003799, 401.0], [117.019302, 38.0], [123.045197, 124.0], [125.024399, 126.0], [127.0037, 45.0], [127.0401, 53.0], [129.019501, 62.0], [131.034897, 125.0], [135.030197, 55.0], [137.024597, 47.0], [139.0401, 59.0], [141.019806, 128.0], [151.039398, 45.0], [153.019501, 128.0], [155.035095, 52.0], [157.014206, 127.0], [167.034698, 124.0], [169.013794, 60.0], [171.030197, 199.0], [174.016907, 999.0], [175.024704, 857.0], [185.045395, 59.0], [197.045593, 45.0], [199.024796, 77.0], [201.040405, 67.0], [229.035294, 78.0], [289.056488, 597.0], [289.092712, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 267.0718 Da; putative annotation: N/A; putative formula: C16H13NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:4051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346963", "EXTRACTSCAN": "25424", "SCANS": "25424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0s10-4922000000-d44f96c4ac9fe0f452e9"}, "peaks": [[59.019001, 500.0], [61.984402, 999.0], [71.012299, 500.0], [87.003799, 428.0], [89.023598, 999.0], [101.024002, 999.0], [107.030701, 428.0], [112.035698, 428.0], [113.0271, 428.0], [114.027397, 428.0], [119.031898, 999.0], [128.032303, 500.0], [131.040894, 999.0], [149.053406, 500.0], [161.045395, 428.0], [179.052094, 999.0], [219.001801, 428.0], [221.069794, 999.0], [271.890198, 428.0], [296.014191, 428.0], [301.936096, 428.0], [334.14679, 428.0], [356.111786, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 162.0554 Da; putative annotation: N/A; putative formula: C5H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:5827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346964", "EXTRACTSCAN": "25425", "SCANS": "25425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024l-9468600000-cadcd9df2ad7d06c3a55"}, "peaks": [[59.0144, 64.0], [60.9935, 64.0], [61.987499, 64.0], [70.305603, 55.0], [78.958504, 744.0], [80.9161, 64.0], [85.027603, 55.0], [96.9674, 422.0], [100.979897, 55.0], [119.031502, 55.0], [125.031403, 55.0], [138.977402, 64.0], [141.039398, 55.0], [143.037506, 55.0], [156.991806, 55.0], [159.009201, 64.0], [160.962799, 55.0], [174.990295, 55.0], [196.969498, 64.0], [199.0103, 55.0], [206.997299, 55.0], [216.996597, 55.0], [225.989899, 55.0], [226.956406, 55.0], [238.947998, 55.0], [240.207504, 55.0], [241.007599, 319.0], [246.936493, 55.0], [259.026398, 255.0], [292.979187, 64.0], [300.900513, 55.0], [301.044403, 64.0], [314.879303, 55.0], [316.952515, 55.0], [325.006989, 55.0], [327.113312, 55.0], [338.915192, 55.0], [343.044006, 191.0], [346.054413, 55.0], [355.063812, 55.0], [358.110413, 55.0], [358.924713, 55.0], [361.047211, 504.0], [362.249786, 55.0], [365.088013, 55.0], [378.02829, 55.0], [393.075195, 55.0], [401.830688, 55.0], [419.77771, 55.0], [421.077301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 219.0755 Da; putative annotation: N/A; putative formula: C9H9N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:3358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346965", "EXTRACTSCAN": "25426", "SCANS": "25426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7912000000-525eb64477dd955c5026"}, "peaks": [[44.996601, 343.0], [57.973999, 656.0], [59.013401, 999.0], [61.988602, 656.0], [71.014397, 343.0], [73.032402, 343.0], [83.0103, 343.0], [85.0289, 343.0], [87.007401, 343.0], [88.010498, 343.0], [89.027298, 656.0], [90.0233, 281.0], [90.166, 281.0], [94.919098, 343.0], [95.977699, 281.0], [97.031097, 656.0], [100.002197, 281.0], [101.025101, 999.0], [105.986099, 281.0], [108.733902, 281.0], [110.999397, 343.0], [112.036797, 656.0], [113.0252, 656.0], [114.024002, 281.0], [115.037697, 343.0], [117.010201, 343.0], [119.034599, 343.0], [143.034195, 343.0], [149.037506, 343.0], [155.003204, 343.0], [160.029907, 343.0], [161.046707, 656.0], [170.050797, 343.0], [176.811401, 343.0], [177.005798, 343.0], [179.055405, 656.0], [188.058899, 343.0], [218.0746, 343.0], [277.922211, 281.0], [279.999512, 343.0], [289.915588, 281.0], [292.102112, 281.0], [298.149902, 281.0], [300.055389, 281.0], [301.971893, 281.0], [310.119507, 281.0], [313.14621, 281.0], [313.96991, 281.0], [332.004303, 343.0], [398.224701, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 180.0425 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_033:scan:1483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346966", "EXTRACTSCAN": "25427", "SCANS": "25427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7900000000-d5c65ce4fb5d00c52ed5"}, "peaks": [[50.0812, 313.0], [53.903198, 261.0], [57.034401, 572.0], [59.0135, 968.0], [69.0345, 258.0], [71.013603, 340.0], [72.992599, 999.0], [73.029404, 490.0], [80.479301, 250.0], [83.0495, 392.0], [85.029198, 522.0], [87.008598, 681.0], [87.044601, 415.0], [95.050201, 473.0], [99.0439, 308.0], [101.024101, 340.0], [108.558701, 270.0], [109.029602, 328.0], [109.065598, 555.0], [111.044601, 383.0], [121.065399, 404.0], [123.081398, 453.0], [125.061302, 391.0], [130.086395, 237.0], [131.038803, 270.0], [135.082794, 849.0], [137.059998, 501.0], [149.064499, 280.0], [156.225693, 296.0], [161.098206, 625.0], [163.077606, 426.0], [165.056793, 296.0], [167.070694, 370.0], [178.287994, 316.0], [179.072601, 292.0], [179.106796, 492.0], [223.097198, 334.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 798.433 Da; putative annotation: N/A; putative formula: C45H54N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.489000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346967", "EXTRACTSCAN": "25428", "SCANS": "25428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h50-8930000002-e3ca57b92ee368c5d7fa"}, "peaks": [[71.012901, 641.0], [75.566902, 115.0], [89.0233, 999.0], [97.029099, 107.0], [101.023499, 712.0], [113.023499, 415.0], [119.034103, 199.0], [132.672897, 153.0], [161.0448, 258.0], [179.054993, 189.0], [217.676804, 125.0], [225.115906, 165.0], [225.137299, 228.0], [248.037506, 133.0], [941.509521, 275.0], [977.491699, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 109.8923 Da; putative annotation: N/A; putative formula: H-2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048162TP72_1Philic_P3b7_01_14247:scan:5188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346968", "EXTRACTSCAN": "25429", "SCANS": "25429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-2890000000-a878949379eb3ab377e1"}, "peaks": [[24.8272, 95.0], [46.550701, 95.0], [59.013599, 457.0], [60.813301, 95.0], [72.448097, 95.0], [73.574402, 86.0], [75.814499, 86.0], [78.958199, 457.0], [96.966103, 714.0], [98.436401, 95.0], [106.987701, 352.0], [113.263397, 95.0], [115.567596, 86.0], [119.016502, 162.0], [119.421204, 105.0], [123.471497, 95.0], [149.058304, 457.0], [161.038605, 428.0], [162.091995, 495.0], [173.503601, 95.0], [175.043503, 428.0], [179.055405, 504.0], [180.912903, 637.0], [191.341797, 95.0], [191.969803, 95.0], [196.902206, 676.0], [197.907898, 419.0], [198.902695, 875.0], [199.920807, 390.0], [205.7061, 114.0], [207.133194, 95.0], [207.537292, 143.0], [214.961105, 114.0], [216.917297, 285.0], [219.860703, 143.0], [222.229294, 95.0], [232.922806, 714.0], [233.918198, 695.0], [234.923004, 362.0], [236.882507, 409.0], [244.218597, 152.0], [244.805695, 152.0], [245.0448, 400.0], [245.118301, 381.0], [247.171204, 409.0], [247.373306, 285.0], [270.940308, 228.0], [274.88501, 999.0], [287.518585, 228.0], [288.954102, 476.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 202.1364 Da; putative annotation: N/A; putative formula: C7H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_044:scan:2895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346969", "EXTRACTSCAN": "25430", "SCANS": "25430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9721000000-50fd816edb5fea8e8ded"}, "peaks": [[57.033501, 599.0], [59.012699, 999.0], [69.033501, 141.0], [71.012703, 139.0], [71.049004, 265.0], [72.991798, 497.0], [73.028198, 484.0], [83.048897, 236.0], [85.028198, 318.0], [87.007401, 532.0], [87.043404, 272.0], [97.027802, 193.0], [97.064102, 258.0], [99.007103, 145.0], [99.043602, 270.0], [109.064201, 233.0], [111.043404, 308.0], [113.022499, 196.0], [113.0588, 164.0], [115.0382, 149.0], [121.064102, 180.0], [123.0439, 140.0], [123.079697, 219.0], [125.022797, 155.0], [125.058899, 253.0], [135.079498, 204.0], [137.058594, 162.0], [137.095093, 169.0], [139.074997, 217.0], [149.0952, 183.0], [151.074997, 185.0], [161.0961, 186.0], [163.075195, 151.0], [163.112, 166.0], [175.110992, 201.0], [177.126694, 172.0], [189.126602, 169.0], [191.105301, 209.0], [201.126801, 210.0], [203.104599, 151.0], [203.143799, 195.0], [217.158707, 147.0], [219.136993, 160.0], [245.152802, 352.0], [263.164703, 243.0], [289.143311, 167.0], [307.156799, 219.0], [333.165802, 157.0], [351.168213, 244.0], [395.160492, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Scoulerine (delta mass: 79.9208 Da; putative annotation: N/A; putative formula: O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060050:scan:10080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346970", "EXTRACTSCAN": "25431", "SCANS": "25431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0009000000-27722688d67589bbaed9"}, "peaks": [[294.118591, 130.0], [295.084503, 15.0], [324.123413, 217.0], [325.110504, 38.0], [326.148712, 999.0], [327.132111, 167.0], [328.196106, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 146.0489 Da; putative annotation: N/A; putative formula: C6H11O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301316_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_2_Neg:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346971", "EXTRACTSCAN": "25432", "SCANS": "25432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-7549000000-43126c61f87123adbfa5"}, "peaks": [[52.803699, 17.0], [59.012901, 30.0], [71.013199, 17.0], [72.982101, 15.0], [72.992104, 28.0], [74.7799, 17.0], [75.007698, 20.0], [75.021301, 14.0], [78.9179, 129.0], [78.958, 25.0], [79.9561, 25.0], [80.915901, 97.0], [80.964104, 63.0], [85.028603, 19.0], [87.008003, 24.0], [96.959099, 657.0], [110.9748, 106.0], [126.8936, 28.0], [126.904198, 588.0], [126.9123, 10.0], [138.439804, 20.0], [138.969498, 48.0], [145.012207, 19.0], [218.776199, 56.0], [219.576599, 87.0], [225.007294, 366.0], [230.775803, 28.0], [230.810196, 30.0], [235.377106, 16.0], [243.018097, 44.0], [262.769104, 18.0], [285.028687, 55.0], [303.160004, 24.0], [309.693787, 37.0], [309.731689, 55.0], [388.663391, 304.0], [389.076691, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 45.9866 Da; putative annotation: N/A; putative formula: CH2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_3-neg:scan:2078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346972", "EXTRACTSCAN": "25433", "SCANS": "25433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vj-0910000000-7bdf1091b5b0f08a56f2"}, "peaks": [[65.1054, 94.0], [68.2369, 19.0], [77.443398, 17.0], [78.9897, 21.0], [82.292999, 39.0], [92.152702, 51.0], [97.027496, 46.0], [97.987503, 19.0], [108.204803, 32.0], [111.123299, 25.0], [124.033501, 19.0], [125.392899, 27.0], [129.130905, 62.0], [130.0159, 101.0], [139.074005, 17.0], [139.983002, 49.0], [144.085907, 61.0], [146.111603, 196.0], [147.133606, 22.0], [148.0728, 617.0], [149.169296, 72.0], [151.958694, 47.0], [153.091599, 164.0], [154.089294, 78.0], [155.060303, 27.0], [157.241699, 17.0], [159.872604, 999.0], [167.029007, 308.0], [168.020599, 945.0], [169.033707, 355.0], [169.933105, 142.0], [170.975296, 39.0], [179.060501, 22.0], [180.071899, 35.0], [181.147995, 37.0], [182.218002, 59.0], [183.052094, 52.0], [184.102707, 234.0], [185.037094, 135.0], [190.200394, 152.0], [192.154694, 45.0], [193.177902, 108.0], [194.043793, 362.0], [195.106796, 84.0], [196.020294, 127.0], [197.080795, 189.0], [197.977905, 62.0], [203.117294, 46.0], [211.096298, 430.0], [212.149994, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 190.0272 Da; putative annotation: N/A; putative formula: C3H6N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_007:scan:1249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346973", "EXTRACTSCAN": "25434", "SCANS": "25434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9300000000-53ac31b2dfdb6234110b"}, "peaks": [[57.0341, 336.0], [59.012901, 648.0], [63.7346, 299.0], [69.286003, 313.0], [72.992302, 423.0], [75.007599, 999.0], [85.0289, 338.0], [87.007896, 501.0], [98.647797, 308.0], [104.702202, 361.0], [113.023003, 386.0], [124.799599, 334.0], [188.145004, 286.0], [191.8965, 296.0], [237.060806, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 230.0586 Da; putative annotation: N/A; putative formula: C6H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_105:scan:1611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346974", "EXTRACTSCAN": "25435", "SCANS": "25435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9610000000-801bb5a5d69570f23aa7"}, "peaks": [[57.0345, 693.0], [57.9981, 234.0], [59.013699, 999.0], [64.341202, 240.0], [71.013496, 314.0], [72.993202, 697.0], [73.029404, 259.0], [75.008003, 253.0], [83.049896, 410.0], [85.029297, 367.0], [87.008598, 676.0], [97.0289, 290.0], [111.0457, 337.0], [112.041, 287.0], [116.927696, 632.0], [161.097305, 326.0], [163.077301, 307.0], [175.0793, 269.0], [175.113403, 288.0], [187.078903, 367.0], [187.115204, 740.0], [189.093506, 313.0], [213.1306, 397.0], [229.043106, 347.0], [231.102707, 369.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\" (delta mass: 48.021 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_H9:scan:705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346975", "EXTRACTSCAN": "25436", "SCANS": "25436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2290000000-25b7effaebeb67a2dc6e"}, "peaks": [[53.3242, 56.0], [54.7672, 64.0], [55.661499, 55.0], [59.0131, 77.0], [74.884499, 63.0], [80.557899, 68.0], [81.529404, 71.0], [85.034103, 71.0], [94.934303, 72.0], [96.6175, 75.0], [103.051399, 68.0], [121.0299, 126.0], [125.097099, 165.0], [166.117996, 74.0], [169.087006, 310.0], [193.0858, 96.0], [204.043304, 310.0], [207.066696, 150.0], [208.074203, 248.0], [208.801193, 85.0], [219.066101, 999.0], [223.097702, 228.0], [234.781799, 79.0], [249.076996, 150.0], [252.064606, 125.0], [267.087799, 378.0], [267.123505, 105.0], [267.1716, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 791.6111 Da; putative annotation: N/A; putative formula: C56H77N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1086.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_Blank01:scan:28096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346976", "EXTRACTSCAN": "25437", "SCANS": "25437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0020001009-26d026a144019c78e1a0"}, "peaks": [[295.12851, 999.0], [473.2789, 358.0], [640.316406, 467.0], [908.633118, 320.0], [908.647522, 206.0], [908.647522, 299.0], [908.647522, 456.0], [909.212708, 282.0], [909.629517, 76.0], [909.643921, 565.0], [909.667908, 451.0], [910.099182, 119.0], [910.540222, 136.0], [910.650513, 380.0], [953.458496, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 94.0817 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8955:TQC17_MS2_DDA_x2_NEG_117:scan:1161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346977", "EXTRACTSCAN": "25438", "SCANS": "25438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00sm-9500400000-fe02c08824e91b13e90d"}, "peaks": [[67.678802, 222.0], [87.456398, 320.0], [92.356598, 512.0], [93.076897, 284.0], [99.924202, 906.0], [115.919296, 363.0], [116.9272, 371.0], [171.416794, 308.0], [174.927597, 289.0], [431.189911, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 781.6072 Da; putative annotation: N/A; putative formula: C46H87NO4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "962.679000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346978", "EXTRACTSCAN": "25439", "SCANS": "25439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4920000000-2f09fcff6c082e3365ed"}, "peaks": [[68.994598, 629.0], [71.012703, 480.0], [73.028397, 254.0], [85.028503, 433.0], [87.007599, 372.0], [89.0233, 543.0], [101.023102, 449.0], [103.039001, 381.0], [110.692101, 168.0], [112.984703, 999.0], [115.0392, 370.0], [115.919502, 225.0], [117.374603, 145.0], [126.327599, 162.0], [127.038696, 188.0], [131.0336, 333.0], [143.034195, 486.0], [145.0495, 251.0], [162.176697, 166.0], [163.060806, 774.0], [203.259903, 151.0], [205.071106, 590.0], [226.976105, 184.0], [247.082993, 198.0], [255.232407, 189.0], [279.233002, 248.0], [303.295197, 369.0], [529.426208, 245.0], [869.11908, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304696 Gardnerine (delta mass: 44.0006 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:10772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346979", "EXTRACTSCAN": "25440", "SCANS": "25440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009000000-aa8db0084156933e7b72"}, "peaks": [[245.151596, 55.0], [261.194092, 86.0], [291.197205, 30.0], [305.174988, 417.0], [313.172913, 63.0], [321.150696, 238.0], [323.189301, 999.0], [349.162598, 33.0], [367.180115, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Glu (delta mass: 203.0808 Da; putative annotation: N/A; putative formula: C9H9N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_39_EMR_04_15_DB_Hilic_neg-EMR_04_15_DB:scan:1293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346980", "EXTRACTSCAN": "25441", "SCANS": "25441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0390000000-dca250cec1b4fac4c801"}, "peaks": [[128.035004, 32.0], [141.067093, 50.0], [153.067001, 46.0], [171.078094, 24.0], [185.057205, 261.0], [215.068893, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 40.0 eV (delta mass: 416.1486 Da; putative annotation: N/A; putative formula: C15H34N2O3P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096944_n:scan:764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346981", "EXTRACTSCAN": "25442", "SCANS": "25442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9401000000-9ba4f7d7285363ee055d"}, "peaks": [[55.419498, 334.0], [59.012402, 999.0], [60.5196, 320.0], [61.313702, 261.0], [65.352501, 362.0], [66.781403, 281.0], [71.012398, 445.0], [73.486702, 289.0], [82.474503, 272.0], [87.007202, 925.0], [89.023003, 819.0], [94.942001, 284.0], [112.797997, 325.0], [113.023903, 313.0], [119.033798, 432.0], [126.750702, 306.0], [145.752396, 285.0], [181.067993, 307.0], [181.777695, 293.0], [183.154404, 295.0], [267.2659, 329.0], [369.132599, 780.0], [547.593201, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 148.0528 Da; putative annotation: 3-PHENYLLACTIC ACID; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_22_Top10_posneg:scan:993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346982", "EXTRACTSCAN": "25443", "SCANS": "25443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3900000000-596915abcc76d5f6c896"}, "peaks": [[71.013, 120.0], [71.013298, 215.0], [71.013496, 297.0], [71.013802, 249.0], [71.014099, 147.0], [72.992699, 136.0], [72.992996, 143.0], [75.008598, 98.0], [85.028603, 151.0], [85.028999, 297.0], [85.029404, 449.0], [85.0298, 436.0], [85.030098, 273.0], [85.030502, 122.0], [95.013496, 127.0], [95.013901, 149.0], [95.014397, 106.0], [99.008301, 97.0], [99.008797, 138.0], [99.009201, 120.0], [113.022499, 102.0], [113.023102, 337.0], [113.023697, 662.0], [113.0243, 999.0], [113.024803, 961.0], [113.025398, 608.0], [113.026001, 280.0], [119.049004, 137.0], [119.049599, 246.0], [119.050201, 335.0], [119.050797, 269.0], [119.051399, 156.0], [121.0289, 95.0], [121.029602, 119.0], [121.064301, 99.0], [121.065002, 206.0], [121.065598, 321.0], [121.0662, 328.0], [121.066902, 213.0], [121.067497, 104.0], [165.053299, 247.0], [165.054306, 517.0], [165.055298, 806.0], [165.056305, 814.0], [165.057297, 526.0], [165.058304, 255.0], [175.023605, 102.0], [175.024704, 137.0], [175.025803, 105.0], [193.035995, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 104.0456 Da; putative annotation: ERYTHRITOL; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:3547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346983", "EXTRACTSCAN": "25444", "SCANS": "25444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9000000000-d12249993b85311f33bf"}, "peaks": [[55.018398, 43.0], [55.0186, 38.0], [57.033798, 71.0], [57.034, 119.0], [57.034199, 142.0], [57.034401, 103.0], [57.034599, 57.0], [58.005402, 32.0], [58.0056, 46.0], [58.005798, 40.0], [59.012901, 49.0], [59.0131, 98.0], [59.013401, 149.0], [59.013599, 144.0], [59.013802, 91.0], [59.014, 43.0], [71.012604, 81.0], [71.012901, 277.0], [71.013199, 574.0], [71.013496, 890.0], [71.013802, 895.0], [71.014099, 579.0], [71.014397, 282.0], [71.014603, 78.0], [72.992599, 53.0], [72.992897, 72.0], [72.993202, 60.0], [72.9935, 35.0], [73.028999, 51.0], [73.029297, 70.0], [73.029602, 58.0], [73.0299, 35.0], [85.028198, 77.0], [85.028603, 268.0], [85.0289, 589.0], [85.029297, 937.0], [85.029701, 999.0], [85.029999, 669.0], [85.030403, 342.0], [85.0308, 98.0], [87.0084, 43.0], [87.008797, 56.0], [87.009201, 44.0], [89.024002, 60.0], [89.024399, 90.0], [89.024696, 83.0], [89.025101, 51.0], [97.029297, 33.0], [103.039703, 42.0], [103.040199, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 189.0398 Da; putative annotation: 3,4-Dihydro-3-oxo-2H-(1,4)-benzoxazin-2-ylacetic acid; putative formula: C10H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:4270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346984", "EXTRACTSCAN": "25445", "SCANS": "25445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0196230000-3b5b847b15a84802d65e"}, "peaks": [[161.052994, 39.0], [162.053497, 137.0], [178.029602, 55.0], [188.0354, 113.0], [206.046204, 999.0], [224.062698, 31.0], [248.0569, 395.0], [248.069397, 57.0], [278.062592, 180.0], [308.079315, 225.0], [350.090088, 115.0], [368.099792, 843.0], [410.095398, 42.0], [410.112793, 270.0], [410.138214, 83.0], [470.131714, 44.0], [530.156921, 507.0], [530.176514, 83.0], [530.223877, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 130.0267 Da; putative annotation: ALPHA-HYDROXYGLUTARIC ACID; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346985", "EXTRACTSCAN": "25446", "SCANS": "25446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kii-7902000000-b14a77cace52b7b61776"}, "peaks": [[71.014, 785.0], [72.993202, 46.0], [82.426903, 45.0], [85.0298, 238.0], [89.025002, 951.0], [92.690002, 45.0], [92.957298, 45.0], [101.025299, 803.0], [113.025803, 354.0], [119.035896, 218.0], [129.019806, 999.0], [129.056503, 51.0], [131.035294, 70.0], [143.035507, 61.0], [146.606796, 46.0], [158.198502, 44.0], [179.053802, 59.0], [190.163605, 47.0], [257.366913, 55.0], [309.082886, 858.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 249.085 Da; putative annotation: ADENOSINE; putative formula: C10H11N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep2:scan:327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346986", "EXTRACTSCAN": "25447", "SCANS": "25447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4970000000-7134a87d70a0b05de038"}, "peaks": [[58.028702, 56.0], [59.0126, 144.0], [62.261002, 33.0], [71.012604, 88.0], [73.028397, 40.0], [79.754204, 32.0], [81.482101, 38.0], [83.012604, 200.0], [85.028, 42.0], [87.007698, 58.0], [88.986801, 71.0], [89.0233, 158.0], [97.028397, 43.0], [100.039398, 87.0], [101.0233, 187.0], [105.053001, 38.0], [112.984596, 462.0], [113.023201, 126.0], [115.837097, 36.0], [119.033997, 249.0], [125.023499, 126.0], [129.018097, 75.0], [135.086197, 38.0], [140.034393, 89.0], [142.050003, 440.0], [143.059998, 42.0], [144.948196, 32.0], [147.122299, 38.0], [159.033997, 38.0], [184.060898, 105.0], [184.954498, 34.0], [200.329697, 38.0], [202.071701, 230.0], [214.734497, 999.0], [214.747696, 188.0], [220.082199, 50.0], [262.093201, 242.0], [326.560486, 39.0], [468.818512, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 26.0148 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346987", "EXTRACTSCAN": "25448", "SCANS": "25448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9b-9720000000-23301e3f405e9c4d234c"}, "peaks": [[54.8736, 129.0], [57.033199, 229.0], [59.012501, 242.0], [63.732201, 131.0], [69.033203, 483.0], [71.639297, 223.0], [73.028198, 143.0], [79.956001, 219.0], [81.033401, 190.0], [83.012604, 162.0], [83.048897, 683.0], [85.028198, 898.0], [88.039299, 262.0], [93.032997, 171.0], [93.5, 135.0], [95.012604, 867.0], [95.048897, 840.0], [97.027901, 193.0], [97.712799, 135.0], [99.007202, 146.0], [99.0438, 324.0], [109.028297, 464.0], [111.043404, 236.0], [111.080299, 135.0], [113.022903, 200.0], [113.059303, 359.0], [115.879402, 135.0], [127.038597, 260.0], [128.033401, 659.0], [129.037704, 999.0], [130.121704, 126.0], [139.038803, 479.0], [139.111099, 332.0], [157.012894, 270.0], [157.049805, 211.0], [164.834595, 567.0], [166.831802, 158.0], [201.039795, 880.0], [201.075394, 299.0], [201.112305, 562.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 56.0619 Da; putative annotation: N/A; putative formula: C4H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P24_NEG:scan:1740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346988", "EXTRACTSCAN": "25449", "SCANS": "25449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9860000000-875ec6d6a6db7a68e101"}, "peaks": [[57.033199, 152.0], [57.197399, 79.0], [59.012699, 378.0], [59.015202, 86.0], [60.415001, 67.0], [61.6422, 68.0], [65.9972, 98.0], [71.012497, 122.0], [71.049004, 93.0], [72.991798, 309.0], [73.028198, 302.0], [75.0075, 145.0], [79.956001, 107.0], [85.064796, 103.0], [85.812401, 73.0], [87.0439, 166.0], [99.123497, 81.0], [106.028702, 107.0], [106.183403, 73.0], [108.008202, 94.0], [118.0289, 142.0], [129.054596, 135.0], [134.059494, 85.0], [145.0858, 537.0], [149.009995, 90.0], [149.046997, 255.0], [157.084595, 88.0], [161.0233, 119.0], [161.060394, 86.0], [162.018494, 158.0], [170.761307, 74.0], [178.086395, 126.0], [187.096802, 149.0], [198.651001, 77.0], [205.059906, 749.0], [205.106995, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 63.9615 Da; putative annotation: N/A; putative formula: O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S1_W1:scan:701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346989", "EXTRACTSCAN": "25450", "SCANS": "25450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugi-4920000000-77193b0f02f3ef17cfa3"}, "peaks": [[71.063004, 111.0], [80.964897, 521.0], [81.035004, 30.0], [83.021698, 60.0], [87.008499, 62.0], [87.045799, 31.0], [91.056099, 95.0], [107.054802, 68.0], [108.021698, 206.0], [123.042603, 128.0], [127.050697, 503.0], [151.040298, 999.0], [233.150604, 379.0], [233.1586, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 139.7336 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "812.964000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_38.183:scan:2405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346990", "EXTRACTSCAN": "25451", "SCANS": "25451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0151106290-66f835375d3de05cd00f"}, "peaks": [[87.007401, 32.0], [113.0243, 91.0], [126.055397, 16.0], [142.052399, 22.0], [161.044403, 44.0], [168.063904, 16.0], [203.071198, 19.0], [255.229004, 34.0], [277.219391, 18.0], [279.237915, 16.0], [281.247986, 159.0], [282.253815, 45.0], [282.371613, 16.0], [283.25769, 65.0], [290.088501, 455.0], [305.242004, 20.0], [305.252106, 39.0], [364.117096, 23.0], [365.328796, 34.0], [365.344513, 52.0], [390.367706, 40.0], [390.381897, 31.0], [405.275787, 24.0], [408.145691, 42.0], [432.39621, 21.0], [438.141602, 50.0], [438.166107, 21.0], [470.167511, 25.0], [572.19458, 19.0], [610.587219, 26.0], [628.598572, 23.0], [646.609985, 174.0], [647.663818, 31.0], [655.205383, 143.0], [673.229126, 507.0], [674.212585, 17.0], [716.488403, 18.0], [716.506287, 29.0], [716.531616, 18.0], [725.513123, 27.0], [725.538574, 22.0], [744.538574, 120.0], [752.571472, 37.0], [755.567993, 18.0], [790.650085, 103.0], [808.652283, 57.0], [812.513916, 120.0], [812.556702, 25.0], [812.583923, 61.0], [812.965027, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 912.4832 Da; putative annotation: N/A; putative formula: C43H60N16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1091.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8469:scan:427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346991", "EXTRACTSCAN": "25452", "SCANS": "25452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-5930000000-c73a3c5c65380e3be5a0"}, "peaks": [[89.0243, 148.0], [95.016296, 75.0], [97.0299, 59.0], [99.008598, 39.0], [101.025597, 429.0], [111.049103, 37.0], [113.024101, 216.0], [119.036301, 316.0], [120.038101, 32.0], [123.049103, 40.0], [124.0187, 50.0], [125.024002, 343.0], [130.933807, 42.0], [131.037704, 73.0], [137.026505, 54.0], [141.020096, 58.0], [143.031693, 58.0], [145.051102, 46.0], [149.022293, 37.0], [159.3367, 36.0], [161.045395, 785.0], [164.9841, 30.0], [167.073593, 32.0], [169.012497, 42.0], [173.047501, 32.0], [179.055893, 556.0], [203.056595, 41.0], [221.065704, 507.0], [233.070602, 101.0], [245.063904, 181.0], [263.077393, 324.0], [289.052307, 37.0], [323.100494, 179.0], [324.100403, 39.0], [383.110809, 66.0], [425.131195, 156.0], [464.89151, 38.0], [485.157104, 45.0], [545.556274, 39.0], [721.413513, 58.0], [883.479126, 174.0], [884.470093, 71.0], [885.489075, 36.0], [945.489014, 37.0], [963.50592, 42.0], [1045.414307, 40.0], [1045.522095, 999.0], [1046.516602, 405.0], [1047.50354, 66.0], [1091.46521, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 73.0139 Da; putative annotation: N/A; putative formula: C2H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:4084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346992", "EXTRACTSCAN": "25453", "SCANS": "25453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9600000000-acb18ca6fa7837a529ce"}, "peaks": [[71.013496, 43.0], [71.013702, 49.0], [72.008499, 77.0], [72.008797, 123.0], [72.009102, 127.0], [72.0093, 82.0], [79.957001, 51.0], [79.957397, 63.0], [79.957703, 44.0], [80.964798, 53.0], [80.965202, 63.0], [80.9655, 47.0], [86.024597, 60.0], [86.024902, 61.0], [92.0494, 149.0], [92.049797, 454.0], [92.050201, 776.0], [92.050598, 999.0], [92.051003, 769.0], [92.051498, 449.0], [92.051903, 149.0], [118.066002, 48.0], [118.066597, 49.0], [120.044998, 68.0], [120.0457, 76.0], [120.046303, 52.0], [131.035995, 45.0], [131.036697, 96.0], [131.037399, 150.0], [131.038101, 148.0], [131.038895, 94.0], [144.043396, 70.0], [144.044205, 160.0], [144.044998, 257.0], [144.045898, 276.0], [144.046707, 185.0], [144.047501, 95.0], [146.022903, 81.0], [146.023697, 162.0], [146.024597, 245.0], [146.025406, 233.0], [146.026199, 148.0], [146.0271, 68.0], [146.059692, 46.0], [146.060501, 77.0], [146.061401, 93.0], [146.062195, 68.0], [173.071503, 46.0], [173.072495, 53.0], [190.0513, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 103.027 Da; putative annotation: N/A; putative formula: C3H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346993", "EXTRACTSCAN": "25454", "SCANS": "25454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8900000000-ae8fa388b28c3f5a4c0a"}, "peaks": [[59.013699, 543.0], [71.013802, 543.0], [72.993103, 999.0], [86.024101, 68.0], [88.0401, 127.0], [89.0243, 538.0], [94.286797, 58.0], [100.0401, 121.0], [102.055901, 117.0], [103.003502, 263.0], [103.056999, 70.0], [103.136101, 63.0], [112.040199, 246.0], [118.051102, 212.0], [124.007401, 207.0], [130.050598, 219.0], [132.029999, 451.0], [133.014404, 117.0], [137.447296, 74.0], [142.266006, 76.0], [158.820206, 79.0], [174.040604, 167.0], [192.051498, 364.0], [192.087997, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 324.1577 Da; putative annotation: N/A; putative formula: C18H28OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098335_n:scan:896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346994", "EXTRACTSCAN": "25455", "SCANS": "25455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9322040000-4b1e922dbb48ae24dc51"}, "peaks": [[50.924198, 121.0], [50.941799, 110.0], [52.768398, 111.0], [57.726002, 132.0], [59.012299, 599.0], [65.9953, 147.0], [71.012398, 315.0], [73.028, 135.0], [81.701797, 149.0], [89.022797, 294.0], [113.023201, 342.0], [127.827797, 134.0], [128.420593, 145.0], [167.594604, 136.0], [214.993896, 189.0], [222.030304, 159.0], [291.172089, 183.0], [323.150696, 247.0], [367.141113, 269.0], [433.662903, 172.0], [517.190918, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 94.0329 Da; putative annotation: N/A; putative formula: C6H7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346995", "EXTRACTSCAN": "25456", "SCANS": "25456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9512300000-0c76b8acdc7d9c49816d"}, "peaks": [[57.0336, 196.0], [59.012699, 394.0], [69.0336, 145.0], [71.012703, 259.0], [72.991997, 445.0], [73.028397, 592.0], [75.007599, 295.0], [79.006599, 163.0], [80.963799, 209.0], [85.028397, 431.0], [87.007698, 400.0], [97.028198, 383.0], [99.043999, 262.0], [101.023499, 250.0], [109.028099, 313.0], [111.044098, 262.0], [113.023399, 276.0], [125.059502, 220.0], [127.039803, 174.0], [139.0383, 232.0], [149.060501, 194.0], [153.053604, 291.0], [163.076599, 196.0], [202.150803, 181.0], [225.130096, 165.0], [244.917496, 153.0], [267.644897, 155.0], [303.131805, 251.0], [303.1651, 284.0], [315.131592, 268.0], [375.566101, 153.0], [404.647705, 158.0], [411.885498, 149.0], [413.872589, 191.0], [435.135498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 78.0382 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346996", "EXTRACTSCAN": "25457", "SCANS": "25457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9811200000-e1e570e57a1514fc1160"}, "peaks": [[57.0336, 237.0], [59.012798, 827.0], [65.038597, 203.0], [69.033401, 634.0], [71.012703, 527.0], [72.991997, 601.0], [73.028297, 538.0], [75.007698, 638.0], [85.028503, 540.0], [87.007896, 521.0], [87.044197, 350.0], [89.023201, 235.0], [95.0494, 216.0], [97.028297, 378.0], [99.043999, 806.0], [100.8731, 204.0], [101.023102, 386.0], [109.028397, 245.0], [110.023903, 208.0], [111.007698, 252.0], [111.0439, 214.0], [112.039398, 232.0], [112.984497, 230.0], [113.023499, 365.0], [115.039497, 267.0], [123.043999, 603.0], [124.039101, 205.0], [125.0233, 253.0], [125.059601, 229.0], [127.038803, 345.0], [135.044693, 236.0], [137.059601, 326.0], [138.054794, 290.0], [139.039001, 251.0], [139.076004, 270.0], [151.0755, 393.0], [176.071594, 265.0], [179.070496, 240.0], [217.087402, 289.0], [225.743607, 258.0], [225.765594, 278.0], [227.1073, 244.0], [277.108398, 279.0], [359.121796, 241.0], [391.144592, 329.0], [397.156189, 263.0], [399.209412, 319.0], [417.127411, 267.0], [435.118805, 999.0], [435.188293, 970.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 70.0417 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-02:scan:1233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346997", "EXTRACTSCAN": "25458", "SCANS": "25458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4930000000-baf0b23bf34b92e70ab2"}, "peaks": [[52.4408, 17.0], [54.007801, 17.0], [61.092201, 18.0], [62.340199, 18.0], [63.050499, 20.0], [66.939796, 20.0], [67.909103, 19.0], [69.083099, 18.0], [72.008499, 27.0], [79.956703, 23.0], [86.060799, 194.0], [91.054901, 170.0], [91.913002, 29.0], [93.9851, 21.0], [96.9599, 49.0], [98.060997, 120.0], [107.067902, 20.0], [120.120003, 22.0], [134.061203, 24.0], [135.045105, 31.0], [147.045105, 318.0], [148.048706, 32.0], [152.050201, 26.0], [164.071701, 999.0], [165.074799, 113.0], [191.071503, 45.0], [233.0672, 44.0], [233.085297, 135.0], [234.087906, 51.0], [234.113693, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 137.9447 Da; putative annotation: N/A; putative formula: C2H2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P6:scan:10658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346998", "EXTRACTSCAN": "25459", "SCANS": "25459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-0039000000-a6a1d2ada21543635e8e"}, "peaks": [[120.3106, 63.0], [120.736298, 63.0], [155.774307, 63.0], [197.063995, 63.0], [211.018906, 496.0], [256.979004, 999.0], [295.132507, 646.0], [327.012512, 615.0], [327.015411, 626.0], [341.062195, 570.0], [342.140015, 63.0], [360.267792, 63.0], [369.064392, 682.0], [370.07251, 143.0], [371.173798, 130.0], [384.990387, 63.0], [387.050995, 509.0], [387.060303, 354.0], [387.060303, 590.0], [387.066589, 528.0], [387.075989, 422.0], [387.554413, 143.0], [389.389709, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 36.0726 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:9307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017346999", "EXTRACTSCAN": "25460", "SCANS": "25460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3914000000-c99ac2c09a7f3a99133c"}, "peaks": [[50.3951, 49.0], [52.3834, 47.0], [52.687901, 47.0], [53.668201, 50.0], [56.833302, 49.0], [59.013, 109.0], [59.308498, 49.0], [68.346298, 53.0], [69.161598, 59.0], [71.0131, 264.0], [72.926201, 58.0], [73.028702, 107.0], [76.315598, 58.0], [85.028999, 132.0], [91.914101, 130.0], [101.024101, 313.0], [111.431801, 67.0], [113.0243, 155.0], [114.272697, 60.0], [123.614403, 60.0], [125.0243, 100.0], [126.628899, 60.0], [129.529907, 60.0], [137.024094, 615.0], [139.197296, 59.0], [146.961105, 236.0], [147.644104, 71.0], [156.179703, 58.0], [161.045593, 179.0], [163.039993, 92.0], [166.7621, 63.0], [174.955795, 999.0], [175.959, 110.0], [178.389603, 72.0], [218.087708, 67.0], [221.082199, 169.0], [227.307297, 67.0], [227.503601, 65.0], [245.078598, 64.0], [318.478912, 66.0], [333.192505, 567.0], [343.118988, 471.0], [344.122406, 130.0], [366.039612, 67.0], [367.621094, 77.0], [367.729614, 75.0], [379.19519, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 95.0819 Da; putative annotation: N/A; putative formula: C5H9N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Sept_m33:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347000", "EXTRACTSCAN": "25461", "SCANS": "25461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-8910000000-7d4a047fc645ad432b56"}, "peaks": [[59.008701, 194.0], [70.020203, 64.0], [71.0084, 197.0], [72.0037, 57.0], [74.001999, 98.0], [74.019798, 56.0], [75.004204, 89.0], [78.914497, 74.0], [78.954803, 999.0], [79.953003, 161.0], [80.913101, 79.0], [80.961403, 85.0], [85.026199, 90.0], [87.005997, 566.0], [88.037498, 245.0], [89.021599, 425.0], [92.926598, 91.0], [96.959396, 117.0], [96.968697, 377.0], [100.039497, 55.0], [101.023499, 71.0], [104.034698, 135.0], [105.0187, 99.0], [110.984398, 62.0], [111.007896, 282.0], [111.019096, 149.0], [114.055199, 89.0], [115.003098, 80.0], [116.0345, 434.0], [124.0065, 828.0], [128.0345, 85.0], [130.061203, 67.0], [133.013306, 97.0], [135.030304, 518.0], [145.061096, 105.0], [146.044907, 118.0], [151.025497, 243.0], [154.927795, 55.0], [167.020294, 72.0], [168.026901, 73.0], [173.009293, 70.0], [183.011398, 59.0], [186.040405, 76.0], [188.020401, 74.0], [191.018997, 198.0], [211.001099, 399.0], [267.073486, 283.0], [305.910889, 54.0], [322.115997, 79.0], [323.080902, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 194.1535 Da; putative annotation: N/A; putative formula: C10H18N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0016_MX746106_negBA_25-025:scan:893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347001", "EXTRACTSCAN": "25462", "SCANS": "25462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-1759000000-13647aa04b10991f1548"}, "peaks": [[59.014999, 36.0], [74.988503, 20.0], [88.039001, 65.0], [89.022499, 164.0], [96.044502, 68.0], [103.001602, 47.0], [113.023804, 469.0], [119.039398, 127.0], [124.040604, 52.0], [127.047203, 131.0], [138.055801, 82.0], [147.030106, 56.0], [154.051804, 58.0], [155.118805, 29.0], [175.022903, 61.0], [179.057297, 171.0], [193.035202, 565.0], [199.076508, 66.0], [239.068207, 999.0], [241.120102, 252.0], [324.076904, 167.0], [325.189514, 84.0], [341.096008, 86.0], [341.123993, 472.0], [369.173096, 45.0], [369.186615, 89.0], [387.057098, 206.0], [387.184113, 777.0], [387.200287, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 828.2743 Da; putative annotation: N/A; putative formula: C43H44N2O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_13_HILICneg:scan:13993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347002", "EXTRACTSCAN": "25463", "SCANS": "25463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910000000-0d323d1848f55078f02e"}, "peaks": [[71.014, 277.0], [75.128403, 183.0], [89.024498, 284.0], [97.0299, 369.0], [101.024803, 748.0], [106.927498, 210.0], [113.025002, 233.0], [143.034302, 232.0], [161.045395, 999.0], [162.049103, 341.0], [179.056503, 550.0], [221.065796, 384.0], [245.4198, 204.0], [383.124786, 320.0], [749.803406, 207.0], [1002.47937, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdemethoxycurcumin (delta mass: 60.0097 Da; putative annotation: N/A; putative formula: C4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:3862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347003", "EXTRACTSCAN": "25464", "SCANS": "25464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdr-4943000000-9a73a36a7fc9a39d499d"}, "peaks": [[42.9991, 368.0], [44.9967, 158.0], [53.037498, 158.0], [59.010201, 552.0], [61.9865, 368.0], [68.995598, 158.0], [71.012199, 184.0], [72.990501, 368.0], [85.027702, 368.0], [98.020798, 158.0], [101.025299, 158.0], [105.020599, 158.0], [111.017403, 158.0], [113.021004, 736.0], [115.013802, 184.0], [119.033302, 158.0], [123.0065, 158.0], [123.976303, 158.0], [124.642303, 158.0], [125.025398, 184.0], [126.907097, 184.0], [127.016403, 184.0], [143.031097, 158.0], [145.024704, 552.0], [149.037796, 158.0], [157.036194, 368.0], [158.972397, 158.0], [160.972107, 158.0], [169.035507, 368.0], [181.022507, 158.0], [187.0392, 920.0], [194.083206, 158.0], [205.053207, 368.0], [207.048401, 158.0], [217.055099, 368.0], [229.053604, 158.0], [246.067795, 158.0], [247.063004, 368.0], [251.211105, 158.0], [264.989288, 158.0], [271.079498, 158.0], [276.221985, 158.0], [277.075195, 552.0], [285.019501, 158.0], [304.059204, 158.0], [306.913391, 158.0], [307.0784, 736.0], [323.039612, 158.0], [367.108398, 999.0], [367.358795, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2-Hydroxyphenyl)-1H-benzimidazole (delta mass: 67.9948 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_DEP:scan:2861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347004", "EXTRACTSCAN": "25465", "SCANS": "25465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0690000000-b379b04cb9011fdc4048"}, "peaks": [[141.091995, 530.0], [155.070496, 17.0], [181.084503, 171.0], [183.100296, 26.0], [195.063705, 34.0], [197.0793, 18.0], [209.0793, 999.0], [225.074203, 42.0], [233.076904, 27.0], [277.068207, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 988.7203 Da; putative annotation: N/A; putative formula: C55H92N10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1370.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_5c:scan:6861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347005", "EXTRACTSCAN": "25466", "SCANS": "25466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2901100000-c6fa58bb324fcacd507c"}, "peaks": [[95.012604, 55.0], [97.028198, 153.0], [101.023102, 476.0], [108.044197, 32.0], [112.039001, 224.0], [113.023003, 305.0], [115.038803, 39.0], [119.0336, 90.0], [125.023102, 39.0], [126.054802, 62.0], [131.033401, 152.0], [136.038895, 48.0], [142.0495, 72.0], [143.0336, 161.0], [154.049606, 999.0], [155.053101, 56.0], [161.044205, 446.0], [162.047806, 30.0], [166.049896, 41.0], [179.054794, 439.0], [184.060196, 60.0], [202.070908, 54.0], [221.065094, 154.0], [335.330688, 170.0], [336.334595, 34.0], [337.346802, 30.0], [363.325195, 31.0], [364.122986, 61.0], [381.335114, 125.0], [382.337799, 32.0], [424.144714, 80.0], [436.377686, 475.0], [437.381409, 137.0], [438.392487, 85.0], [680.616821, 62.0], [681.62323, 42.0], [682.63208, 35.0], [824.656982, 36.0], [825.658386, 32.0], [826.666077, 29.0], [842.667114, 31.0], [861.162903, 28.0], [1004.721313, 276.0], [1005.727173, 330.0], [1006.731873, 147.0], [1100.764282, 45.0], [1142.778198, 40.0], [1143.777588, 36.0], [1207.800415, 33.0], [1370.844482, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 164.0844 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S08_neg_2:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347006", "EXTRACTSCAN": "25467", "SCANS": "25467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9824000000-4e58afcb28b21fdd97a0"}, "peaks": [[57.033699, 365.0], [59.013, 441.0], [71.013, 581.0], [72.992302, 382.0], [73.028503, 304.0], [78.917801, 221.0], [79.956497, 344.0], [80.916, 319.0], [80.964401, 999.0], [85.028503, 811.0], [87.007896, 508.0], [87.044403, 357.0], [91.279701, 212.0], [96.959198, 524.0], [97.028603, 373.0], [99.044197, 486.0], [101.023598, 352.0], [111.044296, 365.0], [113.023804, 504.0], [113.580704, 239.0], [115.0392, 282.0], [121.065697, 343.0], [123.044197, 327.0], [125.059998, 368.0], [127.039497, 310.0], [129.054504, 285.0], [137.059799, 516.0], [139.039993, 285.0], [147.080902, 277.0], [149.061203, 240.0], [151.075699, 457.0], [153.055099, 232.0], [155.070297, 248.0], [179.071899, 268.0], [181.087204, 234.0], [189.091995, 208.0], [193.086105, 443.0], [205.122604, 287.0], [219.101501, 279.0], [224.861206, 546.0], [225.078201, 229.0], [225.100098, 272.0], [268.852112, 272.0], [277.144714, 253.0], [311.114014, 300.0], [311.150909, 467.0], [357.067993, 954.0], [357.116394, 981.0], [357.154205, 824.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 351.035 Da; putative annotation: N/A; putative formula: C14H13N3O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "610.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3C:scan:3998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347007", "EXTRACTSCAN": "25468", "SCANS": "25468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-9567407000-5553b42929b084ae6b97"}, "peaks": [[57.088902, 50.0], [68.046402, 64.0], [78.958801, 818.0], [81.024597, 57.0], [85.9645, 52.0], [96.969002, 178.0], [98.189697, 56.0], [112.549797, 51.0], [123.142799, 65.0], [134.046707, 101.0], [173.4599, 421.0], [180.906799, 93.0], [210.255096, 62.0], [211.000595, 172.0], [224.1586, 73.0], [241.011597, 512.0], [294.938812, 96.0], [312.949585, 349.0], [321.860413, 66.0], [346.056091, 549.0], [385.290894, 71.0], [429.992889, 177.0], [448.00351, 263.0], [490.014313, 159.0], [610.056824, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 101.9013 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098368_n:scan:840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347008", "EXTRACTSCAN": "25469", "SCANS": "25469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9705100000-8f7f7c3d692e262238f7"}, "peaks": [[57.033001, 371.0], [57.784, 98.0], [59.012402, 999.0], [71.012299, 130.0], [71.7127, 108.0], [72.218498, 107.0], [72.9916, 137.0], [87.0075, 180.0], [96.9589, 141.0], [96.968002, 138.0], [99.043503, 436.0], [101.023003, 242.0], [109.070801, 102.0], [111.080399, 127.0], [113.022903, 118.0], [119.033798, 117.0], [125.023399, 218.0], [137.023102, 808.0], [137.059601, 487.0], [263.060211, 123.0], [263.087311, 133.0], [301.106506, 178.0], [323.081604, 245.0], [341.100494, 375.0], [383.104492, 225.0], [385.087585, 122.0], [395.074188, 332.0], [397.004211, 287.0], [432.078705, 124.0], [443.127686, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Austdiol (delta mass: 383.1327 Da; putative annotation: N/A; putative formula: C16H21N3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "618.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:4361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347009", "EXTRACTSCAN": "25470", "SCANS": "25470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1940001000-661fcb279d7241113729"}, "peaks": [[59.344799, 67.0], [61.987099, 157.0], [73.028297, 79.0], [85.032303, 67.0], [101.0289, 79.0], [103.000504, 79.0], [103.988403, 67.0], [113.0233, 236.0], [114.326897, 67.0], [115.0056, 157.0], [115.307297, 67.0], [116.967201, 67.0], [119.029602, 67.0], [124.0149, 67.0], [131.032104, 393.0], [140.597107, 67.0], [143.011993, 79.0], [143.983398, 67.0], [147.028, 67.0], [157.012695, 157.0], [158.985901, 79.0], [161.046402, 67.0], [175.025497, 999.0], [175.794205, 67.0], [179.051407, 79.0], [198.998306, 67.0], [218.049606, 67.0], [218.988602, 67.0], [235.051605, 853.0], [238.097305, 67.0], [238.201401, 67.0], [249.130096, 67.0], [263.077515, 67.0], [276.948486, 67.0], [280.004303, 67.0], [280.952789, 67.0], [290.0354, 67.0], [299.853607, 67.0], [308.937805, 67.0], [331.963593, 67.0], [378.09201, 79.0], [434.888092, 79.0], [493.884613, 79.0], [496.013794, 79.0], [512.168701, 67.0], [555.296875, 79.0], [573.179626, 79.0], [600.178589, 157.0], [618.00238, 79.0], [618.254028, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdemethoxycurcumin (delta mass: 210.095 Da; putative annotation: N/A; putative formula: C9H14N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_70LM_BESC-847-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run131:scan:1849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347010", "EXTRACTSCAN": "25471", "SCANS": "25471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-1817190000-532415af04957ec30138"}, "peaks": [[71.013802, 60.0], [73.029503, 23.0], [81.034599, 11.0], [85.029503, 21.0], [89.024399, 74.0], [97.029503, 22.0], [101.024498, 115.0], [103.0401, 116.0], [119.035103, 64.0], [125.024498, 151.0], [127.040199, 15.0], [143.035202, 19.0], [145.050705, 37.0], [145.087097, 15.0], [148.052994, 33.0], [163.061295, 264.0], [163.076599, 67.0], [173.501999, 13.0], [202.078796, 69.0], [205.071899, 13.0], [247.082397, 45.0], [289.092987, 22.0], [307.103394, 884.0], [449.108612, 14.0], [471.186798, 131.0], [517.100281, 12.0], [517.192017, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 162.0324 Da; putative annotation: N/A; putative formula: C2H6N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:2588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347011", "EXTRACTSCAN": "25472", "SCANS": "25472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0902000000-7acc1082ef499344b9c5"}, "peaks": [[56.574902, 21.0], [56.575298, 26.0], [161.014008, 20.0], [161.0159, 29.0], [161.017899, 102.0], [161.019806, 354.0], [161.021805, 680.0], [161.023697, 999.0], [161.025604, 912.0], [161.027603, 567.0], [161.029495, 249.0], [161.031403, 72.0], [161.033401, 26.0], [161.035294, 21.0], [162.026093, 31.0], [162.028107, 36.0], [162.029999, 25.0], [179.026093, 24.0], [179.028397, 92.0], [179.030594, 247.0], [179.032898, 413.0], [179.035202, 499.0], [179.037506, 365.0], [179.039703, 204.0], [179.042007, 65.0], [203.030594, 39.0], [203.033401, 62.0], [203.036102, 67.0], [203.038895, 45.0], [203.041595, 23.0], [221.042099, 28.0], [221.045197, 39.0], [221.048294, 32.0], [281.056885, 19.0], [281.06131, 35.0], [281.065796, 49.0], [281.070312, 42.0], [281.074707, 25.0], [341.060211, 21.0], [341.066193, 45.0], [341.072205, 129.0], [341.078186, 269.0], [341.084106, 419.0], [341.090088, 437.0], [341.0961, 286.0], [341.102112, 139.0], [341.108002, 31.0], [342.084808, 21.0], [342.09079, 29.0], [342.096802, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 25.9953 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_029:scan:1617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347012", "EXTRACTSCAN": "25473", "SCANS": "25473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-5920000000-816654e6d0eccf3404f8"}, "peaks": [[57.033401, 633.0], [59.012699, 999.0], [72.991798, 636.0], [73.028198, 293.0], [80.963501, 306.0], [81.0336, 262.0], [83.048698, 308.0], [85.027901, 474.0], [87.007401, 828.0], [93.0327, 242.0], [95.048599, 229.0], [97.027901, 477.0], [99.007103, 307.0], [99.043404, 340.0], [101.0233, 235.0], [107.049004, 252.0], [109.064598, 470.0], [111.044098, 248.0], [112.039497, 320.0], [113.022697, 296.0], [121.063904, 553.0], [123.0448, 260.0], [124.037399, 337.0], [125.0588, 284.0], [133.063293, 247.0], [135.080307, 294.0], [137.060501, 330.0], [138.054993, 399.0], [147.079498, 365.0], [149.058395, 294.0], [149.095993, 387.0], [161.095901, 289.0], [163.076004, 376.0], [163.110397, 312.0], [164.072601, 226.0], [173.095505, 897.0], [175.073807, 426.0], [175.110397, 229.0], [177.090607, 248.0], [189.091507, 408.0], [191.106598, 785.0], [199.112701, 306.0], [217.085602, 577.0], [217.124298, 500.0], [218.119904, 255.0], [235.096298, 422.0], [261.119385, 411.0], [279.133514, 309.0], [323.108185, 380.0], [367.102386, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 113.9934 Da; putative annotation: N/A; putative formula: C8H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_30:scan:23325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347013", "EXTRACTSCAN": "25474", "SCANS": "25474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0922000000-0f2420054a109617f8d3"}, "peaks": [[112.985703, 496.0], [112.985703, 738.0], [112.985703, 999.0], [112.987396, 336.0], [113.044899, 39.0], [113.244301, 180.0], [113.254501, 62.0], [113.322098, 55.0], [113.504898, 207.0], [179.964706, 234.0], [245.013397, 195.0], [254.801895, 39.0], [257.03891, 273.0], [293.04129, 238.0], [341.108307, 351.0], [341.111206, 226.0], [341.111206, 531.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 121.9981 Da; putative annotation: N/A; putative formula: C2H-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:29:scan:614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347014", "EXTRACTSCAN": "25475", "SCANS": "25475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-0900000000-33cd6a8029c45aacab0b"}, "peaks": [[73.0298, 147.0], [75.656601, 16.0], [75.898598, 14.0], [85.0299, 103.0], [99.009598, 22.0], [101.025299, 85.0], [103.041199, 88.0], [116.929604, 33.0], [117.0205, 624.0], [123.007401, 61.0], [129.020004, 941.0], [130.283096, 14.0], [147.029602, 999.0], [151.001602, 18.0], [167.145493, 18.0], [169.010803, 257.0], [212.014297, 16.0], [232.0065, 17.0], [259.94931, 16.0], [269.017303, 26.0], [287.039307, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 109.0373 Da; putative annotation: N/A; putative formula: C3H3N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347015", "EXTRACTSCAN": "25476", "SCANS": "25476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-2771bfb208c0c00af83c"}, "peaks": [[82.952499, 12.0], [87.007202, 15.0], [93.032997, 478.0], [95.012299, 19.0], [98.023201, 13.0], [108.020103, 230.0], [114.018097, 10.0], [118.028397, 13.0], [119.048698, 66.0], [120.020302, 10.0], [121.028, 367.0], [136.015198, 11.0], [137.0233, 19.0], [148.039307, 14.0], [149.023193, 999.0], [164.070496, 16.0], [174.031601, 14.0], [174.054993, 20.0], [175.026398, 16.0], [190.050201, 67.0], [192.065903, 45.0], [193.013397, 14.0], [209.129501, 16.0], [217.037399, 18.0], [218.045395, 25.0], [347.150085, 18.0], [450.177399, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 276.2085 Da; putative annotation: Massbank:IA000511 13-HOTrE; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:12536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347016", "EXTRACTSCAN": "25477", "SCANS": "25477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-8970100000-a49b6aa73ae9dda8da34"}, "peaks": [[58.992599, 69.0], [59.013, 154.0], [70.280701, 70.0], [71.0131, 491.0], [73.028999, 228.0], [73.723999, 77.0], [74.975304, 72.0], [75.068298, 80.0], [75.797401, 71.0], [78.035797, 73.0], [78.261497, 75.0], [79.436798, 67.0], [82.873703, 86.0], [87.008499, 129.0], [89.0242, 184.0], [90.1381, 78.0], [91.911903, 107.0], [91.914497, 188.0], [101.024002, 606.0], [106.0522, 84.0], [112.985802, 331.0], [113.0243, 170.0], [118.886002, 89.0], [132.896103, 116.0], [157.763107, 77.0], [174.955902, 684.0], [175.488998, 79.0], [175.627197, 84.0], [185.349304, 88.0], [193.167404, 89.0], [212.435699, 89.0], [229.196396, 89.0], [233.155594, 88.0], [255.380005, 87.0], [267.582489, 83.0], [275.202301, 343.0], [285.497406, 86.0], [293.212006, 999.0], [294.216797, 260.0], [302.545013, 95.0], [403.5513, 82.0], [405.328705, 104.0], [440.765289, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 25.9788 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:3525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347017", "EXTRACTSCAN": "25478", "SCANS": "25478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-9820000000-68e82f3a113a610a8b61"}, "peaks": [[64.988602, 47.0], [69.560303, 175.0], [69.5644, 85.0], [70.028297, 50.0], [71.048897, 102.0], [82.028503, 81.0], [88.0392, 344.0], [91.054298, 60.0], [96.777397, 109.0], [96.782898, 54.0], [99.0075, 765.0], [100.599998, 48.0], [116.0494, 115.0], [118.064796, 999.0], [146.080902, 139.0], [147.079895, 74.0], [174.091095, 275.0], [182.880295, 80.0], [217.849594, 222.0], [217.932297, 53.0], [218.082001, 131.0], [218.102295, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-GALACTOSIDE (delta mass: 161.6996 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.771000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep2:scan:1529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347018", "EXTRACTSCAN": "25479", "SCANS": "25479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000m-5591000000-69dbbc17b0a76741e038"}, "peaks": [[59.013699, 245.0], [71.013901, 231.0], [72.993202, 117.0], [73.029602, 122.0], [78.959198, 64.0], [83.014099, 53.0], [85.029602, 168.0], [87.008904, 99.0], [89.024597, 185.0], [92.928101, 318.0], [94.925201, 580.0], [96.922302, 116.0], [96.960197, 451.0], [97.029701, 32.0], [99.008904, 55.0], [101.024498, 368.0], [103.003799, 67.0], [113.024597, 323.0], [118.942299, 48.0], [119.035202, 50.0], [129.019699, 64.0], [131.035294, 52.0], [143.035095, 31.0], [161.046204, 107.0], [175.025497, 50.0], [176.901001, 634.0], [178.897903, 252.0], [179.0569, 37.0], [193.035797, 251.0], [193.072205, 352.0], [219.490601, 34.0], [228.842606, 116.0], [234.859604, 266.0], [235.047104, 53.0], [236.856598, 999.0], [238.853394, 294.0], [238.879105, 779.0], [260.872009, 427.0], [277.05719, 49.0], [286.801086, 35.0], [294.815308, 221.0], [295.066895, 62.0], [296.8125, 252.0], [296.837891, 891.0], [318.833313, 89.0], [354.796112, 50.0], [355.066406, 74.0], [355.087402, 101.0], [355.108307, 38.0], [355.125793, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 152.0956 Da; putative annotation: N/A; putative formula: C8H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:6375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347019", "EXTRACTSCAN": "25480", "SCANS": "25480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-8793000000-7cdad5b37883ebdce7d8"}, "peaks": [[54.580799, 123.0], [59.012901, 537.0], [61.987301, 139.0], [71.012802, 382.0], [75.690102, 120.0], [89.023201, 162.0], [94.028702, 157.0], [113.023697, 134.0], [128.034698, 158.0], [150.700394, 130.0], [169.097794, 886.0], [170.459106, 122.0], [241.117798, 159.0], [243.123306, 180.0], [259.111511, 193.0], [264.698608, 114.0], [285.109985, 999.0], [287.103485, 152.0], [331.08429, 274.0], [331.127411, 218.0], [331.185913, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 132.0045 Da; putative annotation: N/A; putative formula: C8H4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:2016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347020", "EXTRACTSCAN": "25481", "SCANS": "25481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r6-9300000000-e8a6d809e3441b79c414"}, "peaks": [[66.033897, 124.0], [66.034103, 360.0], [66.034401, 618.0], [66.034599, 808.0], [66.034897, 632.0], [66.035103, 368.0], [66.0354, 115.0], [71.013603, 138.0], [71.013802, 125.0], [79.956802, 130.0], [79.9571, 208.0], [79.957497, 221.0], [79.957802, 146.0], [80.964699, 158.0], [80.964996, 244.0], [80.965401, 243.0], [80.965698, 155.0], [93.033401, 118.0], [93.033798, 292.0], [93.034302, 483.0], [93.034698, 567.0], [93.035103, 405.0], [93.0355, 221.0], [94.028503, 131.0], [94.0289, 402.0], [94.029404, 721.0], [94.0298, 999.0], [94.030197, 843.0], [94.030701, 505.0], [94.031097, 192.0], [96.960098, 114.0], [96.960503, 97.0], [107.0373, 131.0], [107.037804, 154.0], [107.038399, 108.0], [108.044701, 128.0], [108.045197, 205.0], [108.0457, 223.0], [108.046303, 150.0], [115.003502, 100.0], [115.004097, 101.0], [118.029701, 127.0], [118.030296, 110.0], [124.0383, 97.0], [124.039001, 303.0], [124.039597, 565.0], [124.040298, 810.0], [124.040901, 717.0], [124.041603, 436.0], [124.042198, 176.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060\"\" (delta mass: 258.1975 Da; putative annotation: N/A; putative formula: C12H27N4P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:8247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347021", "EXTRACTSCAN": "25482", "SCANS": "25482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1900400000-e34c43265a796990d744"}, "peaks": [[61.986801, 47.0], [74.023201, 96.0], [82.612801, 36.0], [102.119698, 38.0], [116.927597, 65.0], [123.0439, 191.0], [135.043701, 58.0], [146.973907, 43.0], [147.222595, 53.0], [150.030701, 134.0], [151.038803, 999.0], [377.673615, 42.0], [380.799591, 56.0], [392.22641, 45.0], [412.105591, 47.0], [427.246887, 656.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coelonin (delta mass: 250.1758 Da; putative annotation: N/A; putative formula: C16H26S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_Blank03:scan:28574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347022", "EXTRACTSCAN": "25483", "SCANS": "25483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0000900000-95f67595857122f1381e"}, "peaks": [[203.846695, 493.0], [223.072998, 490.0], [374.247711, 355.0], [375.250305, 283.0], [375.253387, 241.0], [401.246185, 229.0], [402.249298, 185.0], [403.24411, 297.0], [417.255005, 98.0], [417.255005, 274.0], [418.248688, 308.0], [419.237091, 196.0], [419.243591, 313.0], [445.236603, 590.0], [445.253296, 31.0], [445.263397, 213.0], [445.263397, 221.0], [445.806702, 28.0], [446.236206, 221.0], [446.840515, 36.0], [447.216705, 389.0], [447.226807, 347.0], [447.230194, 204.0], [447.23349, 204.0], [447.23349, 705.0], [447.236908, 308.0], [447.236908, 504.0], [447.236908, 999.0], [447.250305, 288.0], [447.273804, 255.0], [447.273804, 409.0], [448.71991, 154.0], [449.002594, 132.0], [452.622192, 227.0], [458.869904, 109.0], [475.230286, 341.0], [491.232697, 291.0], [491.232697, 313.0], [491.236206, 313.0], [491.236206, 330.0], [491.243195, 456.0], [491.246704, 341.0], [491.250305, 204.0], [491.257294, 232.0], [491.260803, 95.0], [491.264404, 400.0], [491.267914, 344.0], [491.271393, 409.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2EFO1BP34R - 40.0 eV (delta mass: 102.0525 Da; putative annotation: N/A; putative formula: C2H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:10758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347023", "EXTRACTSCAN": "25484", "SCANS": "25484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0900000000-ec9832bc63029b97e135"}, "peaks": [[78.958603, 12.0], [96.960098, 15.0], [96.969398, 79.0], [108.021698, 21.0], [109.029503, 44.0], [119.050201, 616.0], [120.053596, 58.0], [145.029495, 15.0], [152.011505, 73.0], [153.019394, 30.0], [163.0401, 999.0], [164.043396, 111.0], [315.071411, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 214.0999 Da; putative annotation: N/A; putative formula: C7H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347024", "EXTRACTSCAN": "25485", "SCANS": "25485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9841200000-e3873cd55c72b97973a7"}, "peaks": [[57.0336, 225.0], [59.012901, 510.0], [71.012703, 248.0], [72.991997, 528.0], [73.028503, 573.0], [75.007797, 308.0], [83.049004, 211.0], [85.028503, 207.0], [87.007698, 340.0], [87.043999, 226.0], [97.028603, 252.0], [99.007599, 237.0], [99.044296, 219.0], [101.023499, 197.0], [107.049301, 186.0], [109.029099, 185.0], [111.044296, 265.0], [113.023399, 174.0], [113.059799, 135.0], [121.064796, 190.0], [123.044403, 254.0], [124.0392, 161.0], [125.023499, 171.0], [125.0597, 161.0], [127.038803, 184.0], [135.044296, 149.0], [137.060196, 281.0], [139.0392, 181.0], [149.060104, 242.0], [161.060196, 149.0], [175.075607, 171.0], [179.070908, 165.0], [189.092804, 135.0], [191.070602, 136.0], [193.086304, 198.0], [203.106598, 160.0], [205.086594, 186.0], [215.1073, 170.0], [219.733398, 497.0], [231.102097, 227.0], [245.084, 148.0], [245.117599, 196.0], [275.13089, 190.0], [287.13031, 185.0], [317.139404, 157.0], [361.134094, 141.0], [363.146515, 136.0], [393.158203, 265.0], [395.173615, 143.0], [439.16571, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 76.0129 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:6654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347025", "EXTRACTSCAN": "25486", "SCANS": "25486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-1490000000-8cab058fd0edbe933b66"}, "peaks": [[58.853901, 78.0], [59.925098, 93.0], [91.912903, 342.0], [103.288399, 110.0], [135.045502, 130.0], [140.992401, 97.0], [151.039505, 102.0], [155.162003, 99.0], [161.024506, 259.0], [166.052002, 119.0], [177.019196, 163.0], [181.087204, 135.0], [189.019608, 201.0], [193.050995, 117.0], [205.014404, 999.0], [205.035004, 114.0], [206.022598, 236.0], [233.009003, 999.0], [265.036285, 306.0], [268.545898, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 134.037 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3B_neg:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347026", "EXTRACTSCAN": "25487", "SCANS": "25487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8960000000-c59fb67683e8eaba926a"}, "peaks": [[57.0336, 439.0], [59.012798, 904.0], [69.033401, 162.0], [71.012802, 282.0], [71.049103, 227.0], [72.991997, 296.0], [73.028503, 384.0], [83.049301, 314.0], [85.028503, 390.0], [87.007797, 444.0], [87.044197, 371.0], [95.049103, 150.0], [97.028099, 161.0], [97.064903, 323.0], [99.0075, 176.0], [99.0438, 294.0], [109.065002, 240.0], [111.0438, 233.0], [111.0802, 162.0], [113.059799, 401.0], [115.038696, 236.0], [121.0644, 150.0], [123.043999, 186.0], [123.080597, 201.0], [125.059998, 332.0], [127.075401, 250.0], [136.016006, 212.0], [137.059601, 197.0], [137.0961, 148.0], [139.075699, 293.0], [141.054504, 177.0], [151.039307, 429.0], [151.075394, 175.0], [153.091003, 185.0], [165.091599, 192.0], [179.106995, 411.0], [197.117294, 414.0], [199.075302, 159.0], [223.097504, 262.0], [223.134003, 213.0], [225.112396, 198.0], [241.108795, 353.0], [241.144501, 217.0], [243.066299, 146.0], [243.1017, 191.0], [267.087097, 152.0], [267.123199, 165.0], [285.097687, 561.0], [285.133789, 999.0], [285.170288, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gramine (delta mass: 174.1351 Da; putative annotation: N/A; putative formula: C8H18N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_B7_246:scan:1166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347027", "EXTRACTSCAN": "25488", "SCANS": "25488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-0f3dd64bc763aa956ae0"}, "peaks": [[56.243698, 35.0], [63.122002, 35.0], [70.552399, 35.0], [73.930603, 35.0], [127.1129, 217.0], [129.128601, 45.0], [155.107605, 115.0], [166.396698, 36.0], [171.104401, 47.0], [173.117996, 999.0], [248.049301, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 204.0868 Da; putative annotation: N/A; putative formula: C7H16N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_GG3_01_3137:scan:342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347028", "EXTRACTSCAN": "25489", "SCANS": "25489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0960000000-bd762c6b64a927e6a007"}, "peaks": [[119.050301, 999.0], [119.1035, 42.0], [143.068695, 153.0], [145.024002, 91.0], [203.067001, 866.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 15.9413 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079542:OMICS_IM102_FM_2d_Lipid_3_019_NEG_150mm_NC_11May15_Polaroid_14-12-16:scan:3355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347029", "EXTRACTSCAN": "25490", "SCANS": "25490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0059000000-37cd28063b5c86196d8a"}, "peaks": [[98.9543, 74.0], [225.241806, 51.0], [227.018494, 85.0], [269.070709, 535.0], [277.024109, 243.0], [282.909607, 202.0], [283.662415, 62.0], [289.356598, 123.0], [299.139709, 109.0], [314.958313, 170.0], [326.396393, 62.0], [341.848114, 530.0], [343.117188, 717.0], [344.073914, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 302.1158 Da; putative annotation: N/A; putative formula: C10H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:1859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347030", "EXTRACTSCAN": "25491", "SCANS": "25491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-8930000000-99b95f4380bbfdd2650b"}, "peaks": [[57.033501, 312.0], [59.012901, 552.0], [71.012802, 232.0], [72.992104, 815.0], [73.028503, 999.0], [75.007599, 364.0], [83.012901, 373.0], [85.028397, 310.0], [87.007797, 528.0], [87.0439, 246.0], [95.049202, 263.0], [97.028198, 409.0], [99.007797, 266.0], [99.0439, 416.0], [101.023399, 287.0], [107.049103, 309.0], [109.028198, 363.0], [109.064598, 229.0], [111.007401, 290.0], [111.0438, 283.0], [113.023399, 288.0], [113.059303, 221.0], [115.919899, 231.0], [116.927399, 359.0], [121.064796, 286.0], [123.044098, 360.0], [125.023804, 238.0], [125.059898, 287.0], [137.060104, 221.0], [139.038803, 386.0], [149.060303, 249.0], [151.076004, 252.0], [163.075897, 274.0], [165.054993, 294.0], [173.097, 224.0], [175.075607, 226.0], [189.091599, 277.0], [191.070297, 239.0], [203.072296, 241.0], [215.107193, 286.0], [227.106796, 235.0], [231.102203, 248.0], [239.108307, 229.0], [243.102707, 259.0], [255.137604, 244.0], [257.117493, 228.0], [259.097504, 288.0], [285.113495, 318.0], [301.106689, 281.0], [405.15741, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sotalol (delta mass: 44.0842 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_33:scan:3046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347031", "EXTRACTSCAN": "25492", "SCANS": "25492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-d44bf09a84cd5cf641e5"}, "peaks": [[107.164703, 20.0], [111.064903, 20.0], [121.042198, 15.0], [137.200302, 10.0], [148.932693, 11.0], [156.9384, 10.0], [165.015594, 41.0], [171.126404, 10.0], [173.141495, 11.0], [175.021393, 11.0], [177.238297, 13.0], [183.160599, 14.0], [185.116806, 23.0], [188.994095, 11.0], [191.084503, 36.0], [197.075806, 15.0], [201.083694, 16.0], [203.058502, 115.0], [209.120102, 13.0], [215.181107, 38.0], [217.238205, 58.0], [219.190796, 34.0], [221.172897, 58.0], [227.103897, 44.0], [229.247604, 16.0], [233.291504, 13.0], [237.165894, 30.0], [243.179794, 57.0], [246.912598, 45.0], [253.280502, 44.0], [269.158691, 34.0], [271.105286, 999.0], [273.155701, 19.0], [279.309692, 23.0], [287.210205, 27.0], [297.153687, 411.0], [315.062897, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO01047 Hexahydrocurcumin (delta mass: 164.048 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F4_neg:scan:1920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347032", "EXTRACTSCAN": "25493", "SCANS": "25493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1911000000-8cce40f19c4faa42224b"}, "peaks": [[59.012901, 105.0], [61.987301, 82.0], [68.994698, 600.0], [83.049103, 77.0], [85.028198, 118.0], [99.0439, 70.0], [111.0439, 80.0], [112.984497, 999.0], [119.049103, 536.0], [121.028503, 146.0], [123.044098, 214.0], [135.043396, 121.0], [136.015701, 170.0], [137.023407, 76.0], [145.028702, 557.0], [146.036194, 336.0], [149.059601, 131.0], [150.031097, 262.0], [151.039398, 340.0], [161.059799, 248.0], [162.030899, 143.0], [162.0672, 120.0], [163.024506, 100.0], [163.039093, 890.0], [164.046799, 396.0], [165.055206, 801.0], [165.091797, 74.0], [166.058395, 92.0], [177.054901, 234.0], [179.034103, 135.0], [179.070602, 627.0], [180.074493, 71.0], [191.070496, 87.0], [217.051605, 143.0], [217.078201, 354.0], [255.067093, 95.0], [270.088409, 132.0], [271.096802, 114.0], [295.096313, 246.0], [296.105194, 105.0], [309.115814, 75.0], [310.085114, 73.0], [310.121002, 274.0], [311.090607, 73.0], [313.104401, 69.0], [325.108795, 124.0], [327.123108, 204.0], [357.13739, 81.0], [489.194214, 363.0], [490.19339, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 92.0625 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:2302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347033", "EXTRACTSCAN": "25494", "SCANS": "25494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9520000000-1112768bf5f6f05f46ac"}, "peaks": [[57.0331, 410.0], [59.012501, 999.0], [69.033302, 263.0], [70.406799, 282.0], [71.012497, 558.0], [71.048897, 318.0], [72.991997, 213.0], [73.028198, 309.0], [81.033302, 216.0], [83.012604, 100.0], [83.049004, 462.0], [85.028397, 506.0], [85.0644, 138.0], [87.0439, 196.0], [93.033401, 118.0], [95.049103, 208.0], [96.780403, 103.0], [97.028198, 181.0], [97.064796, 327.0], [99.043701, 193.0], [101.059898, 138.0], [105.202103, 98.0], [107.048798, 114.0], [109.064499, 382.0], [111.043701, 192.0], [111.080399, 175.0], [113.059402, 195.0], [115.038902, 222.0], [121.065002, 109.0], [123.0802, 313.0], [127.074997, 141.0], [130.086105, 269.0], [137.022598, 109.0], [137.058899, 113.0], [137.095993, 105.0], [139.075699, 168.0], [141.090805, 98.0], [145.048996, 98.0], [153.090607, 94.0], [155.0811, 141.0], [163.111404, 139.0], [167.070602, 156.0], [183.1017, 134.0], [207.137802, 248.0], [225.112396, 205.0], [225.149307, 111.0], [243.124207, 400.0], [243.1604, 130.0], [269.104187, 184.0], [269.139893, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 71.1728 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083533:OMICS_MHAE001_MOCK_0HRS_5_Lipid_011_NEG_14May17_Polaroid_HSST-T3-A923:scan:16817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347034", "EXTRACTSCAN": "25495", "SCANS": "25495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rf-0590000000-49735e82aa234e6f0693"}, "peaks": [[139.125107, 380.0], [141.272995, 320.0], [193.062805, 999.0], [206.202194, 362.0], [209.149704, 734.0], [210.078903, 515.0], [221.204803, 462.0], [237.1241, 474.0], [263.131195, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 301.7711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:2791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347035", "EXTRACTSCAN": "25496", "SCANS": "25496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kai-9458110000-e6d65636bb67c3f6fc1a"}, "peaks": [[59.012402, 999.0], [61.9869, 223.0], [65.244003, 49.0], [66.045303, 608.0], [71.012398, 370.0], [72.433998, 56.0], [78.917397, 77.0], [78.957603, 386.0], [84.989098, 532.0], [89.022903, 669.0], [91.670601, 50.0], [92.926697, 64.0], [97.715401, 53.0], [101.023003, 589.0], [113.023102, 311.0], [115.038696, 61.0], [118.9683, 60.0], [119.033501, 292.0], [121.403297, 51.0], [143.034103, 105.0], [152.995102, 694.0], [179.055695, 92.0], [255.231903, 239.0], [256.236603, 73.0], [258.126099, 46.0], [279.232208, 478.0], [281.247894, 444.0], [282.250488, 69.0], [283.242615, 99.0], [283.265289, 719.0], [284.267212, 293.0], [303.232513, 460.0], [304.236298, 221.0], [305.215088, 683.0], [305.25, 417.0], [325.18399, 78.0], [325.203491, 70.0], [327.232086, 100.0], [328.236694, 49.0], [337.204407, 84.0], [339.201385, 506.0], [341.109009, 531.0], [342.111389, 106.0], [386.291687, 416.0], [480.441803, 750.0], [512.573181, 58.0], [560.407776, 450.0], [582.542114, 184.0], [642.382324, 96.0], [642.490479, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 239.0943 Da; putative annotation: N/A; putative formula: C15H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:4777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347036", "EXTRACTSCAN": "25497", "SCANS": "25497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3910000000-b84c51372e052c4a6b5c"}, "peaks": [[61.986801, 369.0], [63.992199, 54.0], [73.025597, 54.0], [85.026802, 190.0], [88.750999, 54.0], [89.022598, 63.0], [97.030296, 54.0], [101.0215, 127.0], [103.038696, 127.0], [120.040199, 54.0], [129.017303, 349.0], [131.985703, 54.0], [138.038803, 54.0], [143.031693, 54.0], [146.042496, 63.0], [146.581406, 54.0], [147.030899, 999.0], [160.066406, 54.0], [164.030807, 63.0], [194.985596, 54.0], [202.070404, 63.0], [222.066101, 54.0], [242.039902, 63.0], [256.095886, 54.0], [262.095001, 54.0], [284.079407, 63.0], [300.074097, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-carboxypropanoylamino)-3-methylpentanoic acid CollisionEnergy:205060 (delta mass: 51.9949 Da; putative annotation: N/A; putative formula: C3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347037", "EXTRACTSCAN": "25498", "SCANS": "25498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1950000000-f0a13c5b39e8ff6b44f5"}, "peaks": [[81.033096, 13.0], [82.028297, 144.0], [93.033401, 14.0], [94.028503, 23.0], [98.0233, 403.0], [101.059402, 53.0], [107.012398, 36.0], [108.044098, 30.0], [111.031197, 290.0], [112.038902, 28.0], [112.075401, 34.0], [123.0075, 88.0], [124.038696, 14.0], [125.023102, 25.0], [130.086105, 383.0], [134.059906, 20.0], [138.054596, 15.0], [140.070404, 284.0], [140.106705, 20.0], [148.075104, 17.0], [150.000702, 35.0], [150.091507, 25.0], [151.002594, 371.0], [152.070206, 23.0], [152.106995, 13.0], [153.000397, 21.0], [153.0186, 22.0], [155.011993, 16.0], [156.019104, 15.0], [164.070496, 64.0], [166.026001, 24.0], [166.049393, 17.0], [166.061996, 13.0], [166.086502, 13.0], [168.042206, 13.0], [168.102005, 620.0], [181.049698, 29.0], [191.070496, 58.0], [193.048706, 20.0], [194.117706, 20.0], [202.049606, 19.0], [206.082108, 21.0], [208.0737, 196.0], [212.0923, 999.0], [223.097, 110.0], [238.110703, 15.0], [267.087402, 53.0], [282.044006, 33.0], [282.06839, 15.0], [282.101593, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 212.1208 Da; putative annotation: N/A; putative formula: C8H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N12_neg_2:scan:1864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347038", "EXTRACTSCAN": "25499", "SCANS": "25499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-7910100000-197efeae56ca4116dea3"}, "peaks": [[57.033501, 381.0], [59.012901, 999.0], [71.012703, 247.0], [71.049301, 260.0], [72.991997, 423.0], [73.028397, 314.0], [80.963997, 283.0], [83.049202, 373.0], [85.028603, 483.0], [87.007896, 728.0], [87.044098, 335.0], [95.049202, 236.0], [96.959, 372.0], [97.028702, 213.0], [97.064796, 350.0], [99.044098, 373.0], [107.049103, 214.0], [109.065102, 400.0], [111.044197, 479.0], [113.023102, 259.0], [115.039001, 220.0], [116.927498, 275.0], [121.065201, 245.0], [123.044899, 408.0], [123.080704, 259.0], [125.059799, 346.0], [126.903801, 234.0], [127.038902, 235.0], [135.080597, 310.0], [137.060806, 456.0], [139.075607, 395.0], [145.039597, 270.0], [147.080399, 241.0], [149.059998, 237.0], [151.075699, 313.0], [153.055099, 250.0], [163.075806, 269.0], [165.091904, 249.0], [175.076202, 253.0], [179.070999, 261.0], [191.070206, 257.0], [191.107498, 242.0], [205.086304, 261.0], [205.123398, 225.0], [219.489502, 386.0], [229.123306, 220.0], [271.134491, 215.0], [343.1922, 252.0], [449.173187, 703.0], [449.220306, 622.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 47.9016 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Arabidopsis-1d-2_IR002_rerun_337:scan:414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347039", "EXTRACTSCAN": "25500", "SCANS": "25500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0590000000-49d032ad0f64d8ce608f"}, "peaks": [[61.986698, 17.0], [71.509003, 11.0], [118.429604, 11.0], [134.023193, 13.0], [137.022797, 51.0], [165.018204, 141.0], [167.022202, 10.0], [177.0056, 19.0], [178.013397, 54.0], [180.042007, 85.0], [181.012894, 18.0], [192.629196, 10.0], [195.016296, 380.0], [202.957001, 11.0], [210.039993, 999.0], [221.841599, 40.0], [223.574707, 12.0], [225.027298, 45.0], [257.939514, 99.0], [258.061188, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 41.9744 Da; putative annotation: N/A; putative formula: CH-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060055:scan:646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347040", "EXTRACTSCAN": "25501", "SCANS": "25501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-3a5d76f19834c0cc9b3e"}, "peaks": [[76.022697, 14.0], [144.045502, 180.0], [145.042297, 31.0], [145.048798, 678.0], [146.052704, 31.0], [146.061005, 999.0], [172.040207, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 477.1555 Da; putative annotation: N/A; putative formula: C23H28NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "818.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:3642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347041", "EXTRACTSCAN": "25502", "SCANS": "25502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0907007580-9f39094077ebf1ff8fd0"}, "peaks": [[101.0252, 145.0], [125.023499, 121.0], [161.0448, 320.0], [173.1082, 95.0], [179.057495, 579.0], [341.107391, 999.0], [619.295288, 179.0], [656.206482, 277.0], [665.229919, 279.0], [666.24707, 279.0], [731.339478, 488.0], [737.228821, 294.0], [818.270691, 670.0], [818.310791, 413.0], [818.379883, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 388.2463 Da; putative annotation: N/A; putative formula: C20H36O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0158:scan:1822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347042", "EXTRACTSCAN": "25503", "SCANS": "25503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-6920110000-9059bdcf16d3df0e64a6"}, "peaks": [[75.008499, 293.0], [77.383202, 42.0], [78.918503, 124.0], [78.958603, 210.0], [80.916397, 66.0], [83.013496, 133.0], [85.029297, 157.0], [87.0084, 131.0], [87.491203, 43.0], [89.255798, 41.0], [91.918297, 62.0], [92.993896, 50.0], [95.013802, 63.0], [95.050102, 67.0], [95.4487, 42.0], [96.959999, 145.0], [96.969498, 86.0], [97.029404, 54.0], [99.008797, 854.0], [101.024399, 57.0], [111.009003, 384.0], [112.986198, 64.0], [113.024696, 226.0], [115.003799, 55.0], [129.019501, 610.0], [137.060806, 48.0], [139.003998, 646.0], [142.130493, 55.0], [143.035797, 239.0], [147.030106, 262.0], [157.014297, 477.0], [171.029907, 378.0], [189.039307, 60.0], [215.166, 58.0], [248.498199, 50.0], [249.090393, 49.0], [285.207214, 999.0], [324.033691, 57.0], [334.821411, 60.0], [399.048309, 52.0], [399.239197, 62.0], [443.228699, 132.0], [457.243286, 268.0], [475.2565, 56.0], [509.231812, 64.0], [553.21991, 262.0], [553.299988, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 18.0108 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301327_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_3_Neg:scan:2678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347043", "EXTRACTSCAN": "25504", "SCANS": "25504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pi-9411200000-42b258e8278d2ef0240d"}, "peaks": [[57.033699, 537.0], [59.012901, 893.0], [69.033699, 243.0], [71.013, 286.0], [72.992104, 584.0], [73.028603, 685.0], [78.918098, 421.0], [79.956596, 671.0], [80.915802, 676.0], [80.964104, 691.0], [83.049301, 420.0], [85.028603, 434.0], [87.007698, 417.0], [87.0439, 260.0], [95.049202, 354.0], [96.959099, 999.0], [97.028702, 377.0], [97.065102, 273.0], [99.044197, 435.0], [101.023399, 280.0], [109.064903, 219.0], [111.007896, 277.0], [111.044403, 406.0], [113.059998, 227.0], [115.9198, 244.0], [116.927803, 619.0], [123.0438, 219.0], [125.060501, 208.0], [126.904404, 447.0], [135.080597, 237.0], [137.060806, 277.0], [137.096603, 224.0], [149.059998, 302.0], [151.111801, 210.0], [163.112793, 212.0], [165.091202, 201.0], [191.108307, 226.0], [219.330505, 951.0], [255.140396, 194.0], [273.185608, 221.0], [301.180695, 195.0], [315.196808, 258.0], [347.184998, 196.0], [391.20871, 285.0], [391.255707, 271.0], [435.195496, 445.0], [435.243408, 581.0], [461.215607, 274.0], [479.1828, 662.0], [479.245789, 953.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 808.3876 Da; putative annotation: N/A; putative formula: C54H52N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1001.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:QC1:scan:9647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347044", "EXTRACTSCAN": "25505", "SCANS": "25505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3900101010-b1fa5c9c948471cca3af"}, "peaks": [[72.9916, 365.0], [80.095398, 154.0], [80.286697, 136.0], [85.027901, 219.0], [92.107697, 205.0], [101.023399, 143.0], [103.002197, 259.0], [105.0177, 163.0], [112.045502, 173.0], [113.023201, 999.0], [151.753296, 136.0], [158.881699, 138.0], [161.008301, 209.0], [168.213394, 139.0], [193.033905, 702.0], [262.087006, 155.0], [391.082092, 185.0], [416.035095, 176.0], [419.485992, 182.0], [421.698303, 188.0], [657.853027, 207.0], [659.310791, 204.0], [785.27887, 178.0], [839.409119, 370.0], [964.796875, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 93.9361 Da; putative annotation: N/A; putative formula: H-2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C5:scan:69", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347045", "EXTRACTSCAN": "25506", "SCANS": "25506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5900000000-c2157fa507b66b02d147"}, "peaks": [[57.906898, 27.0], [59.013199, 124.0], [60.526299, 24.0], [65.939903, 25.0], [71.013199, 381.0], [71.7183, 27.0], [72.992599, 96.0], [75.008202, 107.0], [78.958603, 30.0], [82.255798, 28.0], [85.029297, 64.0], [87.008499, 138.0], [89.024002, 458.0], [92.927902, 138.0], [94.925003, 87.0], [96.992996, 50.0], [99.008598, 42.0], [100.596397, 29.0], [101.024597, 38.0], [102.401901, 27.0], [105.019302, 42.0], [108.901802, 184.0], [108.996399, 999.0], [109.003601, 64.0], [111.009003, 75.0], [113.024498, 54.0], [113.239403, 29.0], [115.0037, 132.0], [117.019203, 43.0], [119.0354, 47.0], [129.019196, 54.0], [141.785706, 29.0], [143.034698, 33.0], [146.983002, 254.0], [159.029694, 321.0], [174.173004, 31.0], [176.901001, 116.0], [176.994705, 53.0], [177.040695, 247.0], [177.076797, 45.0], [183.027695, 42.0], [184.9776, 39.0], [185.007904, 54.0], [191.020294, 54.0], [195.050507, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 135.9431 Da; putative annotation: N/A; putative formula: CN2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:10823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347046", "EXTRACTSCAN": "25507", "SCANS": "25507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008j-4954200000-0fa10eb2228c47b8379f"}, "peaks": [[59.013, 81.0], [72.414803, 72.0], [78.237503, 76.0], [83.049797, 999.0], [88.920799, 81.0], [89.024002, 106.0], [95.431, 79.0], [111.2379, 70.0], [112.033997, 77.0], [121.029503, 384.0], [123.045097, 135.0], [135.0298, 79.0], [146.961105, 124.0], [151.003601, 78.0], [152.008896, 70.0], [156.156799, 79.0], [169.014008, 89.0], [170.208603, 77.0], [174.955994, 752.0], [189.092102, 760.0], [190.095398, 143.0], [227.069, 438.0], [228.072006, 100.0], [236.563507, 77.0], [242.943497, 107.0], [262.306793, 96.0], [283.026611, 76.0], [295.024414, 680.0], [296.031097, 150.0], [300.028107, 122.0], [301.034912, 143.0], [307.825195, 84.0], [311.128998, 486.0], [312.132202, 165.0], [333.110992, 466.0], [357.283997, 79.0], [447.071411, 651.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D92_NEG:scan:2616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347047", "EXTRACTSCAN": "25508", "SCANS": "25508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-6900000000-40ebc860d5692f98afd1"}, "peaks": [[52.384899, 168.0], [61.6315, 195.0], [71.0131, 394.0], [73.028801, 212.0], [75.008003, 284.0], [80.010399, 243.0], [81.540604, 197.0], [82.556503, 218.0], [83.229301, 177.0], [85.028801, 304.0], [87.007797, 317.0], [92.952904, 208.0], [99.007797, 398.0], [101.023499, 393.0], [103.717499, 188.0], [106.603401, 180.0], [129.018295, 331.0], [147.029007, 406.0], [148.758804, 166.0], [148.767593, 228.0], [148.777695, 289.0], [148.797897, 279.0], [148.806503, 290.0], [148.814499, 199.0], [160.2659, 232.0], [161.0448, 999.0], [173.533905, 220.0], [177.045898, 224.0], [184.158203, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 447.1141 Da; putative annotation: N/A; putative formula: C14H26NO13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347048", "EXTRACTSCAN": "25509", "SCANS": "25509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-2910000000-8634a5de49d24946045e"}, "peaks": [[71.012398, 80.0], [78.957802, 233.0], [83.012703, 82.0], [89.022903, 418.0], [100.038902, 326.0], [101.022797, 648.0], [107.214104, 47.0], [119.033401, 999.0], [131.724197, 55.0], [134.076004, 51.0], [142.050201, 172.0], [150.703796, 50.0], [154.050201, 151.0], [171.005798, 192.0], [202.070908, 47.0], [220.082306, 403.0], [271.136993, 57.0], [286.21521, 53.0], [345.130798, 74.0], [544.135803, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 200.0256 Da; putative annotation: N/A; putative formula: C7H8N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_24:scan:1518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347049", "EXTRACTSCAN": "25510", "SCANS": "25510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mo-0026766970-c583a3fb759365e926b6"}, "peaks": [[163.051895, 356.0], [221.067703, 904.0], [341.107605, 617.0], [342.108887, 585.0], [342.111908, 637.0], [383.117889, 522.0], [443.133789, 662.0], [443.133789, 718.0], [443.133789, 783.0], [446.477905, 502.0], [503.153503, 337.0], [503.816589, 560.0], [545.176025, 617.0], [587.180603, 540.0], [589.18811, 585.0], [605.735107, 210.0], [606.008911, 76.0], [665.206421, 254.0], [665.259705, 560.0], [665.88269, 63.0], [666.06311, 299.0], [667.21582, 871.0], [707.207581, 337.0], [707.216125, 630.0], [707.216125, 999.0], [707.220276, 713.0], [707.220276, 738.0], [827.257202, 394.0], [829.273682, 484.0], [865.213989, 216.0], [865.228088, 337.0], [865.242126, 241.0], [865.246826, 630.0], [865.246826, 655.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 242.1313 Da; putative annotation: N/A; putative formula: C9H18N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_085:scan:3565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347050", "EXTRACTSCAN": "25511", "SCANS": "25511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-56140fe71a85d5255d75"}, "peaks": [[54.513699, 178.0], [55.284199, 241.0], [57.033501, 554.0], [59.012798, 999.0], [71.0131, 210.0], [71.049301, 239.0], [72.9925, 333.0], [73.028397, 494.0], [85.028702, 252.0], [87.007797, 378.0], [87.043701, 271.0], [97.064499, 334.0], [97.113602, 197.0], [99.044197, 328.0], [100.932098, 221.0], [109.063499, 226.0], [116.927498, 360.0], [123.078598, 241.0], [125.059303, 319.0], [163.108704, 222.0], [241.126495, 204.0], [419.2005, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 324.1058 Da; putative annotation: Galactinol; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347051", "EXTRACTSCAN": "25512", "SCANS": "25512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pc3-0009465000-bcb45f0a720270bdc09c"}, "peaks": [[210.968994, 100.0], [314.345795, 138.0], [341.109589, 468.0], [354.451904, 122.0], [383.118591, 841.0], [401.281708, 105.0], [443.141296, 402.0], [485.152008, 309.0], [503.160706, 673.0], [545.172974, 262.0], [575.181824, 178.0], [605.191223, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 686.3309 Da; putative annotation: N/A; putative formula: C38H54O7S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "849.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:1380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347052", "EXTRACTSCAN": "25513", "SCANS": "25513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-4921000000-f01083112812f9daf6ae"}, "peaks": [[67.736298, 474.0], [71.012299, 263.0], [73.028, 241.0], [83.012398, 126.0], [90.911903, 86.0], [97.028099, 101.0], [101.023102, 999.0], [143.033905, 205.0], [161.044403, 947.0], [163.060104, 248.0], [205.071793, 138.0], [217.793106, 83.0], [247.083694, 452.0], [325.113495, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 127.0647 Da; putative annotation: N/A; putative formula: C6H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347053", "EXTRACTSCAN": "25514", "SCANS": "25514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-7951000000-d119c2e97dcd5aff1663"}, "peaks": [[58.028801, 214.0], [59.012798, 377.0], [71.012802, 715.0], [72.992104, 547.0], [75.007896, 232.0], [79.956398, 465.0], [80.964302, 366.0], [83.012703, 239.0], [85.028603, 492.0], [87.007698, 579.0], [89.023598, 295.0], [97.028503, 284.0], [99.007797, 309.0], [99.044197, 233.0], [99.924797, 238.0], [100.039497, 379.0], [101.023499, 339.0], [103.919197, 821.0], [109.028603, 203.0], [113.023399, 254.0], [115.919899, 336.0], [116.927498, 330.0], [123.044197, 275.0], [124.039497, 245.0], [126.055099, 214.0], [129.0186, 290.0], [139.039307, 283.0], [145.013596, 214.0], [146.960602, 330.0], [158.977905, 234.0], [168.065903, 467.0], [174.955704, 999.0], [176.035004, 236.0], [180.066193, 213.0], [184.061203, 286.0], [193.897705, 205.0], [208.061203, 525.0], [215.082397, 435.0], [217.0979, 237.0], [226.072098, 361.0], [235.925797, 475.0], [240.088196, 266.0], [258.098785, 275.0], [259.108612, 313.0], [261.020294, 297.0], [261.088287, 433.0], [261.124908, 395.0], [303.054413, 251.0], [303.074493, 513.0], [303.098389, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 246.1261 Da; putative annotation: N/A; putative formula: C15H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347054", "EXTRACTSCAN": "25515", "SCANS": "25515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9485300000-38a0cd8d3fefb37f472b"}, "peaks": [[57.033501, 248.0], [59.012901, 512.0], [71.013199, 204.0], [73.028603, 999.0], [75.007896, 238.0], [81.034203, 215.0], [85.028702, 296.0], [87.007698, 358.0], [99.008301, 233.0], [113.023697, 277.0], [113.059799, 237.0], [123.044601, 251.0], [135.044601, 229.0], [149.060196, 178.0], [151.076294, 226.0], [161.097198, 177.0], [189.092804, 179.0], [215.143906, 194.0], [220.408096, 347.0], [220.433594, 834.0], [241.123993, 223.0], [245.117905, 200.0], [275.1297, 226.0], [275.163391, 202.0], [285.152496, 209.0], [287.128601, 300.0], [292.373505, 217.0], [303.128113, 390.0], [303.162506, 237.0], [329.139893, 276.0], [347.149994, 381.0], [361.164215, 224.0], [379.175903, 187.0], [391.137085, 243.0], [423.156097, 939.0], [423.214508, 467.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 101.9462 Da; putative annotation: N/A; putative formula: H-2N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.969000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:9012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347055", "EXTRACTSCAN": "25516", "SCANS": "25516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-2159000000-d43ea73f3e77f0dbe0a4"}, "peaks": [[78.958298, 179.0], [96.967796, 293.0], [198.918396, 396.0], [216.9263, 103.0], [223.005203, 275.0], [241.011002, 272.0], [259.019012, 480.0], [270.941895, 130.0], [324.941193, 95.0], [342.96051, 844.0], [360.962494, 999.0], [360.983185, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 418.1625 Da; putative annotation: N/A; putative formula: C22H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347056", "EXTRACTSCAN": "25517", "SCANS": "25517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4903040000-1eac4d3b33bcc57e6842"}, "peaks": [[50.962799, 34.0], [59.0131, 327.0], [64.163597, 36.0], [71.013397, 387.0], [72.992897, 37.0], [85.029503, 40.0], [87.353897, 40.0], [89.0242, 783.0], [101.024597, 242.0], [113.024597, 178.0], [119.034798, 322.0], [129.853104, 36.0], [136.016403, 93.0], [139.039505, 34.0], [143.035095, 85.0], [144.429703, 39.0], [151.039993, 593.0], [158.2901, 45.0], [161.045303, 73.0], [165.056595, 44.0], [166.027405, 190.0], [175.076401, 47.0], [177.452698, 43.0], [179.056198, 473.0], [181.050598, 999.0], [190.063507, 102.0], [205.086502, 187.0], [236.324402, 39.0], [309.113098, 78.0], [324.099487, 61.0], [324.912292, 47.0], [327.124512, 189.0], [339.124695, 161.0], [357.132904, 62.0], [369.093811, 46.0], [369.135193, 98.0], [375.146301, 47.0], [387.145203, 371.0], [399.145111, 259.0], [417.15741, 96.0], [537.197205, 957.0], [579.203979, 54.0], [597.217773, 752.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 384.1419 Da; putative annotation: N/A; putative formula: C16H12N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:5205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347057", "EXTRACTSCAN": "25518", "SCANS": "25518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-1935222200-87d7bf5fc5e24cd1e645"}, "peaks": [[59.014599, 171.0], [71.013496, 171.0], [73.028999, 171.0], [89.027702, 171.0], [101.021202, 400.0], [113.015198, 200.0], [115.018501, 171.0], [142.053207, 171.0], [143.031403, 400.0], [159.987793, 171.0], [161.047195, 599.0], [172.992599, 171.0], [179.057907, 999.0], [180.056, 171.0], [203.062103, 171.0], [237.008698, 171.0], [263.078308, 400.0], [279.046509, 171.0], [282.978485, 171.0], [295.021515, 171.0], [323.037689, 200.0], [340.123291, 171.0], [341.101196, 171.0], [345.073486, 171.0], [366.113403, 171.0], [380.103912, 171.0], [383.132111, 799.0], [387.009613, 171.0], [423.00769, 171.0], [425.062408, 171.0], [440.979614, 171.0], [442.876404, 171.0], [457.096313, 171.0], [491.00351, 171.0], [502.029602, 171.0], [529.187378, 171.0], [544.9505, 200.0], [546.122375, 171.0], [573.018616, 171.0], [602.991821, 171.0], [605.026123, 171.0], [628.958313, 200.0], [640.966919, 200.0], [663.060913, 171.0], [665.146973, 200.0], [705.020813, 171.0], [707.186829, 200.0], [725.020081, 171.0], [725.209412, 400.0], [725.356995, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of lincomycin CollisionEnergy:102040 (delta mass: 119.7935 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095323:UNIFAL_T_ESIn_019:scan:468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347058", "EXTRACTSCAN": "25519", "SCANS": "25519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-0961300000-5ce9d1ea2bd5d23f281d"}, "peaks": [[79.958, 35.0], [127.039902, 74.0], [150.031403, 54.0], [165.055099, 43.0], [169.134094, 843.0], [170.118607, 186.0], [170.136703, 75.0], [171.011398, 999.0], [172.014496, 82.0], [173.008499, 40.0], [188.940308, 104.0], [193.0495, 144.0], [195.149002, 33.0], [197.127197, 39.0], [209.165894, 112.0], [211.060394, 477.0], [211.144608, 38.0], [212.063995, 55.0], [223.144302, 79.0], [225.160095, 75.0], [233.164597, 39.0], [235.144501, 63.0], [237.160004, 124.0], [241.155899, 64.0], [249.159302, 31.0], [253.154999, 232.0], [254.158401, 35.0], [259.144196, 144.0], [267.170105, 54.0], [277.155396, 230.0], [278.159088, 41.0], [295.007812, 34.0], [297.18161, 39.0], [314.048309, 86.0], [315.053589, 53.0], [325.158905, 118.0], [326.072601, 34.0], [343.051392, 50.0], [359.082092, 130.0], [361.079193, 41.0], [405.206207, 465.0], [406.209015, 115.0], [407.205414, 37.0], [441.183502, 35.0], [447.096191, 63.0], [451.211609, 106.0], [477.136414, 40.0], [494.093903, 145.0], [495.098602, 41.0], [496.0914, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 35.051 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347059", "EXTRACTSCAN": "25520", "SCANS": "25520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmr-9800000000-d5d99fa27304bbb6cc5e"}, "peaks": [[71.014099, 774.0], [78.959297, 125.0], [83.8209, 66.0], [84.045799, 70.0], [85.0298, 72.0], [86.025497, 80.0], [86.8843, 70.0], [88.040901, 70.0], [89.025101, 999.0], [96.970398, 121.0], [98.025902, 323.0], [101.025497, 870.0], [110.026398, 104.0], [113.0261, 224.0], [113.126297, 62.0], [119.0355, 271.0], [131.035706, 85.0], [142.051498, 70.0], [151.772095, 78.0], [153.066498, 87.0], [154.014496, 72.0], [161.044205, 90.0], [171.075897, 268.0], [179.054001, 478.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 304.1684 Da; putative annotation: N/A; putative formula: C19H28O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347060", "EXTRACTSCAN": "25521", "SCANS": "25521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-8920000000-1906cefdd8e9f00ee43b"}, "peaks": [[57.033501, 302.0], [59.013, 482.0], [71.012802, 661.0], [72.992203, 709.0], [73.028503, 953.0], [75.007797, 640.0], [81.033501, 253.0], [83.012901, 319.0], [85.028503, 397.0], [87.007698, 661.0], [87.044403, 230.0], [95.049202, 286.0], [97.0289, 452.0], [99.007698, 291.0], [99.044197, 517.0], [101.023598, 373.0], [107.049301, 231.0], [109.028503, 321.0], [110.024101, 186.0], [111.044098, 407.0], [113.0233, 331.0], [116.927399, 289.0], [123.044098, 310.0], [125.0233, 346.0], [125.0597, 244.0], [127.039101, 303.0], [137.060394, 435.0], [139.038803, 279.0], [141.054901, 278.0], [142.349792, 189.0], [149.060394, 213.0], [153.055405, 270.0], [160.841202, 411.0], [161.060196, 260.0], [162.839706, 472.0], [165.092102, 209.0], [167.277298, 190.0], [177.056396, 216.0], [179.069397, 204.0], [181.050903, 217.0], [189.092194, 219.0], [191.070908, 227.0], [195.065002, 208.0], [217.694199, 187.0], [219.395996, 999.0], [261.114288, 192.0], [271.139099, 213.0], [274.082306, 183.0], [303.153992, 311.0], [529.200989, 536.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 332.0902 Da; putative annotation: N/A; putative formula: C9H22N2O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:1840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347061", "EXTRACTSCAN": "25522", "SCANS": "25522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9440000000-0dbe95621842dfa88832"}, "peaks": [[55.018002, 291.0], [59.012798, 465.0], [69.033798, 284.0], [71.012901, 325.0], [72.992203, 742.0], [73.028503, 853.0], [83.012901, 373.0], [85.028603, 358.0], [87.0075, 381.0], [89.454201, 223.0], [95.0494, 374.0], [97.028397, 300.0], [99.0075, 375.0], [101.023697, 325.0], [109.0289, 300.0], [116.927498, 524.0], [119.049202, 237.0], [121.064796, 265.0], [123.564598, 240.0], [160.842102, 503.0], [194.9841, 246.0], [201.092804, 286.0], [219.105606, 365.0], [222.015793, 999.0], [231.553604, 225.0], [242.813202, 279.0], [246.481201, 241.0], [349.093414, 255.0], [359.219696, 272.0], [525.17157, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 78.0471 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_064:scan:1927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347062", "EXTRACTSCAN": "25523", "SCANS": "25523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-6900000000-5c97840dd4e5be84c681"}, "peaks": [[57.033699, 801.0], [59.0131, 999.0], [69.033699, 244.0], [71.0131, 288.0], [71.049202, 403.0], [72.991997, 758.0], [73.028397, 630.0], [83.049202, 268.0], [85.028503, 509.0], [87.007698, 651.0], [87.043999, 417.0], [95.048897, 522.0], [97.028297, 355.0], [97.064796, 360.0], [99.044403, 316.0], [101.023697, 258.0], [107.049698, 329.0], [109.064598, 431.0], [111.0438, 504.0], [111.0812, 252.0], [113.023201, 279.0], [113.060402, 262.0], [121.0653, 341.0], [123.044296, 256.0], [123.080704, 413.0], [125.022797, 293.0], [125.059799, 333.0], [127.039299, 250.0], [133.065506, 225.0], [135.080902, 287.0], [137.059601, 342.0], [137.095901, 531.0], [139.039093, 219.0], [139.075104, 624.0], [139.111298, 265.0], [141.054703, 224.0], [147.081894, 395.0], [149.058502, 250.0], [151.0755, 397.0], [165.091202, 930.0], [165.124603, 307.0], [167.070999, 229.0], [178.278397, 461.0], [181.087708, 309.0], [183.102005, 389.0], [191.107605, 310.0], [209.079498, 339.0], [209.119507, 326.0], [227.130707, 266.0], [271.117706, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 72.0212 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347063", "EXTRACTSCAN": "25524", "SCANS": "25524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9650000000-08703a5a3a55d1a26001"}, "peaks": [[57.033699, 110.0], [59.012798, 299.0], [67.017899, 80.0], [69.0336, 125.0], [71.012901, 209.0], [72.992203, 253.0], [73.028702, 332.0], [75.007896, 159.0], [81.033699, 132.0], [83.049103, 326.0], [85.028503, 255.0], [87.007698, 704.0], [87.043999, 154.0], [89.023499, 92.0], [93.033401, 143.0], [95.013, 180.0], [96.959297, 228.0], [97.028503, 145.0], [99.007797, 202.0], [99.044296, 224.0], [101.023697, 198.0], [111.008003, 120.0], [111.0439, 286.0], [113.023201, 138.0], [115.038597, 325.0], [125.059799, 96.0], [127.038902, 147.0], [129.018402, 154.0], [129.055298, 140.0], [131.034103, 118.0], [137.023697, 121.0], [141.018494, 78.0], [143.034393, 112.0], [145.049805, 114.0], [155.0345, 205.0], [168.889099, 216.0], [173.044907, 156.0], [180.912003, 175.0], [187.060806, 95.0], [189.076294, 81.0], [191.056305, 129.0], [217.036301, 114.0], [217.071396, 140.0], [225.658997, 103.0], [231.0513, 89.0], [231.087006, 337.0], [248.839005, 95.0], [248.973495, 353.0], [249.062607, 307.0], [249.098206, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 286.1206 Da; putative annotation: N/A; putative formula: C17H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347064", "EXTRACTSCAN": "25525", "SCANS": "25525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9452200000-eccaf92fca77487bc712"}, "peaks": [[59.012901, 715.0], [71.012802, 315.0], [72.991997, 392.0], [73.028397, 999.0], [75.008102, 228.0], [81.033897, 281.0], [85.028801, 436.0], [87.008003, 546.0], [95.048897, 307.0], [97.028702, 472.0], [100.016502, 269.0], [101.0233, 425.0], [123.044502, 251.0], [123.081299, 330.0], [127.038498, 290.0], [129.141006, 224.0], [137.059799, 271.0], [165.054794, 264.0], [225.764099, 413.0], [229.122803, 334.0], [231.102005, 298.0], [241.123993, 356.0], [245.119095, 272.0], [247.098297, 338.0], [273.149506, 303.0], [275.130798, 270.0], [285.114685, 261.0], [317.141113, 366.0], [329.140015, 309.0], [343.157806, 326.0], [370.31839, 286.0], [405.151306, 273.0], [437.183594, 796.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 109.961 Da; putative annotation: N/A; putative formula: H2N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC1-0803-NEG:scan:2556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347065", "EXTRACTSCAN": "25526", "SCANS": "25526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v00-0204900000-1cf0d3c2a417a8a0eb73"}, "peaks": [[97.043602, 96.0], [114.055702, 35.0], [123.052498, 271.0], [128.041107, 258.0], [143.048706, 117.0], [254.083206, 52.0], [351.126709, 489.0], [369.139801, 783.0], [401.122803, 849.0], [435.100189, 408.0], [461.105713, 140.0], [479.100708, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 646.3071 Da; putative annotation: N/A; putative formula: C29H42N8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:1506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347066", "EXTRACTSCAN": "25527", "SCANS": "25527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-8900000000-32cf503c757956563def"}, "peaks": [[57.033401, 71.0], [58.005001, 85.0], [59.012901, 264.0], [69.033501, 62.0], [71.012802, 311.0], [72.991997, 113.0], [73.028503, 141.0], [79.017899, 362.0], [81.033501, 81.0], [83.012802, 270.0], [84.020699, 64.0], [85.028503, 125.0], [86.000099, 70.0], [87.044601, 50.0], [89.023399, 500.0], [95.012703, 238.0], [97.028397, 229.0], [99.007797, 700.0], [99.044296, 92.0], [100.496399, 41.0], [101.023598, 58.0], [107.012802, 38.0], [109.028702, 83.0], [111.007896, 76.0], [111.044296, 129.0], [113.023499, 999.0], [113.0326, 45.0], [114.031403, 304.0], [115.039001, 128.0], [124.015602, 95.0], [125.0233, 238.0], [127.0392, 98.0], [128.010605, 212.0], [128.046799, 42.0], [129.018707, 224.0], [139.039505, 161.0], [143.034302, 718.0], [143.070007, 66.0], [146.642197, 39.0], [159.029297, 47.0], [160.175095, 42.0], [173.044907, 89.0], [187.060898, 93.0], [219.746506, 58.0], [219.771805, 71.0], [263.114899, 41.0], [305.125, 103.0], [509.218414, 46.0], [749.384216, 61.0], [807.37262, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 96.0144 Da; putative annotation: N/A; putative formula: C4H4N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF19_NEG:scan:1535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347067", "EXTRACTSCAN": "25528", "SCANS": "25528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-6915160000-007171744839a70df898"}, "peaks": [[54.360001, 74.0], [56.4282, 72.0], [65.444, 79.0], [65.597298, 75.0], [75.0084, 88.0], [76.910698, 100.0], [85.0289, 340.0], [86.032204, 93.0], [95.013298, 143.0], [96.016602, 107.0], [102.910202, 77.0], [113.020302, 72.0], [113.024002, 780.0], [114.026802, 111.0], [132.938202, 70.0], [151.038895, 96.0], [160.503098, 71.0], [175.024094, 145.0], [178.966003, 81.0], [185.670898, 77.0], [261.144409, 172.0], [276.167999, 147.0], [319.154114, 93.0], [320.157501, 288.0], [340.123901, 77.0], [345.462402, 88.0], [352.183289, 243.0], [365.47229, 110.0], [459.790314, 81.0], [471.591614, 79.0], [491.721191, 74.0], [499.454498, 94.0], [504.154388, 77.0], [528.216614, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 352.1003 Da; putative annotation: N/A; putative formula: C18H26O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347068", "EXTRACTSCAN": "25529", "SCANS": "25529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-2900000000-fb6dd6d8e697bc2de99d"}, "peaks": [[57.601398, 174.0], [62.717602, 187.0], [73.029503, 309.0], [89.024399, 477.0], [101.024002, 474.0], [119.034599, 256.0], [120.266296, 206.0], [125.484398, 205.0], [138.680099, 266.0], [161.045502, 627.0], [163.061707, 999.0], [187.133896, 223.0], [188.476196, 282.0], [205.072601, 343.0], [397.857086, 281.0], [465.694092, 284.0], [500.8685, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 286.1208 Da; putative annotation: N/A; putative formula: C17H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347069", "EXTRACTSCAN": "25530", "SCANS": "25530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9651000000-e56e0b481e61d6578c6e"}, "peaks": [[57.0336, 199.0], [59.012699, 394.0], [71.012802, 204.0], [72.992302, 413.0], [73.028503, 999.0], [75.007698, 293.0], [83.012802, 127.0], [87.007599, 294.0], [87.043999, 131.0], [95.048897, 166.0], [97.028198, 290.0], [99.007599, 198.0], [99.043701, 311.0], [101.023399, 139.0], [107.048897, 144.0], [109.028603, 176.0], [111.007599, 187.0], [111.043701, 148.0], [113.023201, 217.0], [113.059799, 135.0], [121.064598, 141.0], [123.044403, 177.0], [125.060097, 148.0], [127.039101, 159.0], [135.081207, 128.0], [137.059204, 197.0], [139.038803, 143.0], [151.074905, 133.0], [161.060394, 129.0], [163.075104, 161.0], [165.054703, 155.0], [171.080795, 142.0], [189.055695, 140.0], [215.1064, 137.0], [217.086395, 151.0], [220.119598, 478.0], [229.086395, 149.0], [241.123199, 147.0], [243.102097, 139.0], [257.116913, 138.0], [269.119812, 132.0], [275.129791, 129.0], [285.112793, 214.0], [285.148987, 173.0], [287.128387, 139.0], [299.127106, 150.0], [317.139191, 194.0], [329.140106, 184.0], [361.167603, 159.0], [405.154205, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 136.0073 Da; putative annotation: N/A; putative formula: C7H5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_1_5ul:scan:8688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347070", "EXTRACTSCAN": "25531", "SCANS": "25531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xs-4489000000-5365009b1868ccb74174"}, "peaks": [[50.964401, 72.0], [56.9748, 72.0], [60.992401, 78.0], [78.958298, 166.0], [96.959297, 488.0], [102.096497, 89.0], [140.755707, 71.0], [142.965195, 82.0], [150.970306, 93.0], [153.019104, 244.0], [158.407898, 79.0], [192.742401, 87.0], [210.991699, 999.0], [218.423096, 79.0], [219.262604, 101.0], [250.935699, 102.0], [264.316101, 83.0], [270.885315, 93.0], [285.062408, 114.0], [303.502502, 148.0], [347.008514, 496.0], [365.019012, 824.0], [365.23349, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 180.019 Da; putative annotation: N/A; putative formula: C5H9O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:34_OS4_M_SAMPLE_Env_C10_Neg:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347071", "EXTRACTSCAN": "25532", "SCANS": "25532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-5911000000-b746e83bc81f0edf6146"}, "peaks": [[71.012299, 568.0], [71.664299, 104.0], [80.1838, 134.0], [87.007202, 567.0], [89.023003, 999.0], [99.007301, 591.0], [101.022903, 534.0], [111.007301, 399.0], [113.022903, 274.0], [117.017799, 137.0], [123.007103, 173.0], [129.018005, 686.0], [141.018295, 529.0], [143.033798, 164.0], [154.123795, 145.0], [159.028793, 452.0], [166.028, 369.0], [177.039398, 309.0], [179.055206, 808.0], [208.064499, 641.0], [213.016098, 380.0], [321.082794, 306.0], [339.092896, 228.0], [375.068298, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Phe (delta mass: 502.2167 Da; putative annotation: N/A; putative formula: C25H35N4O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:38_OS8_M_SAMPLE_Env_D2_Neg:scan:2296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347072", "EXTRACTSCAN": "25533", "SCANS": "25533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0690000000-524ec483a55b3e7440d1"}, "peaks": [[82.028397, 11.0], [109.039299, 117.0], [112.038696, 12.0], [127.049896, 595.0], [147.044006, 42.0], [164.070297, 14.0], [231.113297, 14.0], [275.10379, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 66.0208 Da; putative annotation: N/A; putative formula: C3H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1093M_20210327_8wk_FBG:scan:9163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347073", "EXTRACTSCAN": "25534", "SCANS": "25534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-1900000000-dc800a1a7a1ac4e01380"}, "peaks": [[65.013397, 208.0], [65.997398, 103.0], [66.008598, 104.0], [67.029099, 59.0], [68.013, 35.0], [81.044601, 59.0], [82.039902, 88.0], [91.028999, 187.0], [92.0242, 49.0], [104.024101, 34.0], [105.044601, 170.0], [106.040001, 183.0], [108.019302, 36.0], [108.055603, 53.0], [117.631302, 45.0], [119.023903, 58.0], [120.019096, 56.0], [120.055496, 42.0], [121.039703, 48.0], [130.039902, 55.0], [131.035004, 77.0], [131.060196, 40.0], [132.055603, 626.0], [133.039505, 248.0], [133.050705, 219.0], [133.059006, 77.0], [134.034897, 67.0], [134.047394, 51.0], [134.058594, 100.0], [144.055603, 55.0], [145.050705, 42.0], [146.034897, 51.0], [146.071304, 145.0], [147.018906, 74.0], [147.030197, 125.0], [147.038193, 107.0], [147.055298, 354.0], [147.066498, 289.0], [147.0746, 56.0], [148.050797, 55.0], [155.945999, 319.0], [156.055603, 73.0], [156.9431, 57.0], [173.956299, 82.0], [174.0298, 113.0], [174.041, 105.0], [174.049194, 89.0], [174.066193, 999.0], [174.077499, 317.0], [174.085495, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 145.0385 Da; putative annotation: N/A; putative formula: C6H11NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_1:scan:1750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347074", "EXTRACTSCAN": "25535", "SCANS": "25535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9510000000-05451735f4607b4b42a4"}, "peaks": [[57.975498, 16.0], [57.98, 49.0], [58.028999, 74.0], [59.013901, 206.0], [68.9953, 169.0], [71.014702, 999.0], [72.9925, 472.0], [73.000198, 41.0], [80.050797, 77.0], [83.021698, 176.0], [85.028801, 59.0], [89.027603, 288.0], [100.041, 107.0], [112.983101, 23.0], [113.023399, 23.0], [115.003304, 431.0], [133.013794, 241.0], [134.045502, 441.0], [137.937897, 88.0], [197.903793, 181.0], [234.155807, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[6-Amino-5-(3,4,5-trimethoxyphenyl)-3-pyridyl]phenol (delta mass: 43.9993 Da; putative annotation: N/A; putative formula: N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347075", "EXTRACTSCAN": "25536", "SCANS": "25536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdy-0669000000-1158a548a114abb435ca"}, "peaks": [[50.537498, 51.0], [59.012402, 60.0], [60.8591, 45.0], [71.002998, 45.0], [92.597198, 58.0], [102.947403, 292.0], [124.200897, 66.0], [124.742302, 64.0], [146.937302, 687.0], [154.298004, 57.0], [163.038605, 79.0], [174.955597, 69.0], [175.392395, 53.0], [178.627197, 55.0], [190.927597, 677.0], [195.066193, 90.0], [198.515305, 64.0], [245.081894, 151.0], [247.062195, 74.0], [261.077087, 167.0], [263.092987, 126.0], [276.761688, 55.0], [278.07901, 363.0], [279.086914, 97.0], [287.091888, 105.0], [289.071411, 436.0], [293.103088, 877.0], [299.351501, 58.0], [304.0961, 122.0], [321.097687, 999.0], [336.121185, 530.0], [351.144989, 727.0], [363.109497, 153.0], [382.233398, 69.0], [395.134399, 747.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxo-2H-isoquinolin-7-yl] acetate (delta mass: 85.0523 Da; putative annotation: N/A; putative formula: C4H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_25:scan:2238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347076", "EXTRACTSCAN": "25537", "SCANS": "25537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0009000000-525feded9048fb02d494"}, "peaks": [[59.012199, 89.0], [87.142601, 13.0], [91.863297, 17.0], [91.867996, 13.0], [146.925598, 12.0], [153.524994, 13.0], [182.563202, 11.0], [193.104095, 10.0], [266.154388, 15.0], [268.13559, 16.0], [282.149597, 19.0], [308.165009, 47.0], [310.145386, 124.0], [324.160492, 46.0], [326.131195, 30.0], [327.104492, 22.0], [328.110687, 960.0], [328.984009, 16.0], [329.116913, 22.0], [334.179688, 26.0], [342.125397, 38.0], [344.143402, 21.0], [346.120697, 85.0], [352.160706, 13.0], [354.126312, 35.0], [368.177612, 37.0], [370.121094, 247.0], [370.159607, 105.0], [377.185394, 16.0], [388.132111, 999.0], [413.163391, 213.0], [455.174805, 18.0], [473.182709, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 113.0223 Da; putative annotation: N/A; putative formula: C3H3N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:3105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347077", "EXTRACTSCAN": "25538", "SCANS": "25538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yi-0930000000-3eff19066163cc1c11da"}, "peaks": [[78.254501, 22.0], [85.073799, 23.0], [92.049103, 47.0], [92.8498, 24.0], [117.044296, 872.0], [117.052299, 49.0], [118.028397, 52.0], [118.064903, 39.0], [126.654198, 24.0], [128.902496, 23.0], [136.038895, 162.0], [138.0271, 30.0], [161.034393, 984.0], [162.018204, 246.0], [187.061493, 292.0], [188.045395, 137.0], [218.676697, 24.0], [230.117599, 28.0], [230.154495, 66.0], [231.051697, 999.0], [246.739105, 26.0], [274.0802, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 612.1942 Da; putative annotation: N/A; putative formula: C34H34N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347078", "EXTRACTSCAN": "25539", "SCANS": "25539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-5940400000-cba77e130aaf0bc994c7"}, "peaks": [[59.012402, 71.0], [71.012398, 112.0], [73.027802, 39.0], [85.028397, 253.0], [87.007599, 543.0], [89.023399, 148.0], [95.012497, 43.0], [97.028, 181.0], [99.007797, 20.0], [101.023499, 88.0], [103.038803, 89.0], [109.028503, 14.0], [113.023102, 614.0], [113.031097, 24.0], [115.001999, 73.0], [115.039398, 18.0], [119.033897, 48.0], [125.023804, 20.0], [127.0392, 26.0], [129.018997, 15.0], [131.033997, 21.0], [139.002106, 57.0], [157.013, 295.0], [161.044693, 50.0], [171.005005, 18.0], [173.044296, 55.0], [175.008194, 16.0], [175.023605, 596.0], [179.055801, 18.0], [199.022293, 12.0], [217.034302, 999.0], [221.067993, 13.0], [223.060898, 12.0], [241.036804, 21.0], [247.082397, 15.0], [285.064789, 50.0], [302.650299, 12.0], [303.075195, 63.0], [321.083801, 12.0], [374.082703, 16.0], [381.103699, 53.0], [421.100098, 440.0], [423.462311, 12.0], [447.111786, 188.0], [458.468597, 13.0], [465.122711, 356.0], [479.110596, 24.0], [483.137787, 82.0], [539.128906, 160.0], [805.242188, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichloro-2-methyl-1H-indole (delta mass: 108.9643 Da; putative annotation: N/A; putative formula: CH3NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.953000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Brachy-1d-3_IR002__261:scan:849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347079", "EXTRACTSCAN": "25540", "SCANS": "25540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2890000000-6bdbbd3b688c2b1264fa"}, "peaks": [[59.7188, 105.0], [83.051598, 98.0], [93.025497, 101.0], [106.015099, 127.0], [112.400497, 110.0], [158.9832, 144.0], [167.040298, 111.0], [168.979095, 226.0], [197.981598, 280.0], [270.976593, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 987.7184 Da; putative annotation: N/A; putative formula: C63H89N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1369.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_5c:scan:5675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347080", "EXTRACTSCAN": "25541", "SCANS": "25541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2901200000-a2f44c95a2184f7c0ab9"}, "peaks": [[97.028297, 85.0], [101.023102, 473.0], [103.618401, 29.0], [109.208504, 34.0], [112.039001, 271.0], [113.023102, 349.0], [114.647697, 31.0], [115.039001, 33.0], [116.321198, 27.0], [119.033699, 86.0], [125.023003, 59.0], [126.054298, 70.0], [128.448105, 29.0], [131.033798, 136.0], [142.049805, 72.0], [143.033905, 148.0], [154.049606, 999.0], [161.044098, 403.0], [164.034103, 31.0], [166.049698, 57.0], [179.054794, 430.0], [184.060394, 55.0], [195.456406, 33.0], [202.071106, 76.0], [221.065704, 132.0], [238.891403, 43.0], [258.809387, 31.0], [283.349609, 34.0], [335.330292, 245.0], [364.124695, 49.0], [381.335297, 173.0], [424.145203, 84.0], [436.377686, 700.0], [437.381287, 115.0], [439.737701, 36.0], [662.608704, 48.0], [680.616028, 56.0], [824.661011, 84.0], [842.670227, 45.0], [1004.72113, 554.0], [1005.721313, 243.0], [1099.76062, 64.0], [1141.766724, 80.0], [1369.848022, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 133.0739 Da; putative annotation: N/A; putative formula: C5H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098494_n:scan:119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347081", "EXTRACTSCAN": "25542", "SCANS": "25542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-7930000000-794345af7c68f282bbb2"}, "peaks": [[53.262501, 62.0], [53.789799, 60.0], [59.012299, 172.0], [64.938103, 56.0], [71.012398, 123.0], [72.007599, 73.0], [72.0158, 59.0], [72.991798, 129.0], [73.028, 282.0], [74.023499, 63.0], [75.007202, 218.0], [78.957603, 432.0], [83.0121, 74.0], [85.027901, 324.0], [86.995399, 55.0], [87.007004, 95.0], [89.022903, 223.0], [96.958801, 531.0], [96.968498, 67.0], [97.7435, 54.0], [99.007103, 91.0], [101.022598, 74.0], [103.038902, 80.0], [104.033798, 75.0], [115.002296, 67.0], [118.049698, 999.0], [128.034103, 647.0], [129.018097, 306.0], [146.044693, 79.0], [147.028702, 547.0], [150.016495, 129.0], [152.917099, 109.0], [154.011505, 92.0], [157.013306, 167.0], [170.882294, 291.0], [171.029007, 111.0], [180.911804, 102.0], [234.123703, 62.0], [236.322998, 63.0], [238.066101, 58.0], [238.880203, 99.0], [240.876099, 73.0], [254.845093, 123.0], [259.974701, 61.0], [266.282196, 67.0], [267.896912, 72.0], [297.90799, 139.0], [297.942413, 80.0], [298.057007, 131.0], [298.087585, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-6-carboxamide, N-hydroxy-1-[(4-methoxyphenyl)methyl]- (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_05284:scan:5502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347082", "EXTRACTSCAN": "25543", "SCANS": "25543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0693000000-5ce617090ba460d12136"}, "peaks": [[78.918503, 17.0], [79.9571, 14.0], [80.964897, 14.0], [85.029198, 11.0], [96.960098, 36.0], [134.061203, 280.0], [136.076797, 75.0], [148.040497, 229.0], [150.055893, 15.0], [160.040298, 76.0], [164.071594, 23.0], [176.0354, 160.0], [201.092499, 10.0], [208.845093, 16.0], [233.081604, 11.0], [233.118393, 27.0], [251.143997, 12.0], [265.06131, 12.0], [267.114197, 72.0], [269.118591, 33.0], [269.154999, 78.0], [295.109009, 999.0], [298.048309, 10.0], [313.07431, 30.0], [313.090912, 16.0], [313.110992, 145.0], [313.144989, 156.0], [313.164307, 14.0], [313.180908, 44.0], [313.201691, 17.0], [313.219696, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 631.6253 Da; putative annotation: N/A; putative formula: C42H81NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "972.734000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SPC-WM_n:scan:6638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347083", "EXTRACTSCAN": "25544", "SCANS": "25544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-4902000100-f616c7f4c646084a6060"}, "peaks": [[77.610397, 163.0], [85.028801, 155.0], [89.023499, 717.0], [89.783997, 160.0], [92.567902, 147.0], [101.023201, 999.0], [109.613701, 145.0], [109.908501, 148.0], [113.023598, 713.0], [115.919296, 144.0], [117.084198, 162.0], [119.034302, 186.0], [263.269287, 147.0], [305.040802, 595.0], [349.042786, 170.0], [405.014191, 156.0], [648.627686, 242.0], [727.924927, 170.0], [761.96759, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 388.0781 Da; putative annotation: N/A; putative formula: C16H8N10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_35:scan:422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347084", "EXTRACTSCAN": "25545", "SCANS": "25545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9540000000-abe3e9a342eb1113f4b9"}, "peaks": [[50.089298, 874.0], [50.091702, 572.0], [53.7691, 288.0], [59.014, 520.0], [59.592999, 290.0], [73.026802, 400.0], [73.030899, 603.0], [87.103996, 277.0], [89.022598, 686.0], [101.026604, 623.0], [113.024399, 482.0], [151.062302, 280.0], [161.047607, 999.0], [179.054092, 553.0], [219.383698, 344.0], [221.054306, 356.0], [221.075394, 573.0], [230.697205, 327.0], [276.203186, 326.0], [279.149597, 306.0], [324.923187, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Desmethylverapamil (delta mass: 4.2398 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S091:scan:28630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347085", "EXTRACTSCAN": "25546", "SCANS": "25546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0003900000-c839e41ac64c6d71ca92"}, "peaks": [[159.036407, 12.0], [172.039703, 12.0], [173.046997, 50.0], [203.101395, 40.0], [381.184906, 220.0], [383.186615, 55.0], [391.278107, 75.0], [391.303192, 37.0], [397.233612, 94.0], [439.258301, 999.0], [439.308899, 59.0], [440.268799, 199.0], [441.261688, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 318.0379 Da; putative annotation: N/A; putative formula: C18H11N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:4182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347086", "EXTRACTSCAN": "25547", "SCANS": "25547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-3922000000-f4edf556f12be66d0eb3"}, "peaks": [[44.999298, 47.0], [58.831902, 47.0], [59.011002, 663.0], [59.307201, 47.0], [71.008202, 141.0], [75.005402, 94.0], [85.027298, 94.0], [87.005898, 47.0], [89.023102, 549.0], [95.009201, 47.0], [99.006599, 47.0], [101.020599, 94.0], [111.008003, 424.0], [113.018898, 302.0], [119.032799, 294.0], [123.010597, 94.0], [131.032104, 141.0], [141.017395, 656.0], [142.973404, 235.0], [149.042297, 94.0], [156.988007, 657.0], [159.031906, 188.0], [161.044495, 418.0], [166.969193, 94.0], [168.989105, 235.0], [174.995499, 47.0], [177.035294, 47.0], [178.509995, 47.0], [179.053101, 984.0], [186.998093, 94.0], [201.0233, 94.0], [208.9832, 348.0], [211.001404, 141.0], [217.012802, 47.0], [220.985107, 47.0], [225.058701, 47.0], [229.010101, 141.0], [231.052094, 47.0], [236.860199, 141.0], [238.8629, 94.0], [239.008499, 47.0], [241.011505, 47.0], [256.994293, 47.0], [269.009186, 47.0], [292.832092, 47.0], [321.081207, 94.0], [334.836609, 141.0], [336.832611, 47.0], [339.088104, 999.0], [377.050201, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethylquinolin-2-ol (delta mass: 919.9901 Da; putative annotation: N/A; putative formula: C64H125N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1092.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_84:scan:1242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347087", "EXTRACTSCAN": "25548", "SCANS": "25548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-d122e6e2e9362c09de9d"}, "peaks": [[126.044197, 67.0], [127.075699, 425.0], [127.075699, 715.0], [127.079201, 999.0], [171.050201, 527.0], [171.062698, 175.0], [171.062698, 182.0], [171.066803, 466.0], [171.066803, 750.0], [171.068893, 398.0], [171.068893, 486.0], [172.072098, 972.0], [836.091919, 67.0], [969.836121, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 470.3614 Da; putative annotation: N/A; putative formula: C28H54OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097002_n:scan:2349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347088", "EXTRACTSCAN": "25549", "SCANS": "25549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kil-9611001000-d099c9d6da73a0a586f9"}, "peaks": [[52.369099, 129.0], [59.012402, 684.0], [60.499001, 110.0], [71.012199, 619.0], [81.268204, 125.0], [82.378799, 139.0], [89.022903, 999.0], [89.306702, 122.0], [93.033096, 135.0], [100.489601, 125.0], [101.023003, 515.0], [112.742104, 134.0], [113.023102, 252.0], [119.033798, 483.0], [125.0961, 328.0], [147.385696, 131.0], [173.543793, 130.0], [192.082306, 148.0], [220.075195, 200.0], [281.249908, 174.0], [293.719604, 126.0], [312.906494, 153.0], [326.306488, 188.0], [539.885498, 149.0], [644.438904, 500.0], [678.627625, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 100.0891 Da; putative annotation: N/A; putative formula: C6H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098448_n:scan:894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347089", "EXTRACTSCAN": "25550", "SCANS": "25550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6966000000-7f48b45896517b06de12"}, "peaks": [[57.033001, 20.0], [59.012402, 210.0], [71.008797, 11.0], [71.012398, 149.0], [72.991501, 22.0], [73.028, 43.0], [75.007301, 243.0], [83.012299, 26.0], [85.028, 53.0], [87.007202, 11.0], [89.023003, 118.0], [96.958504, 14.0], [101.016403, 11.0], [101.023003, 201.0], [113.004097, 36.0], [113.023102, 85.0], [113.095901, 65.0], [117.0177, 25.0], [119.033699, 65.0], [129.018097, 49.0], [143.034302, 13.0], [157.085907, 258.0], [161.044006, 12.0], [163.038605, 13.0], [165.054001, 11.0], [173.044601, 76.0], [175.081406, 12.0], [175.096603, 260.0], [179.055405, 15.0], [187.9832, 15.0], [196.017899, 155.0], [217.107803, 16.0], [219.050903, 47.0], [237.061401, 499.0], [269.017487, 345.0], [270.019714, 15.0], [319.141907, 12.0], [337.150909, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Tyr (delta mass: 244.0846 Da; putative annotation: N/A; putative formula: C13H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347090", "EXTRACTSCAN": "25551", "SCANS": "25551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0790000000-441fe16e4ecbc211c47f"}, "peaks": [[82.028397, 13.0], [109.039299, 124.0], [111.0075, 10.0], [112.039398, 11.0], [119.048897, 84.0], [127.050003, 576.0], [128.053802, 27.0], [141.065903, 54.0], [163.039093, 19.0], [180.065796, 24.0], [185.056198, 50.0], [247.108307, 97.0], [261.088898, 20.0], [291.098907, 999.0], [292.101898, 103.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3-ethyl-4-hydroxy-5,7-dimethylhydroquinolin-2-one CollisionEnergy:205060\"\" (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:MOE_Oct2019_neg_6604:scan:5494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347091", "EXTRACTSCAN": "25552", "SCANS": "25552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-2390000000-d4cfe25e8b3db5cab9f8"}, "peaks": [[55.449001, 29.0], [66.496201, 31.0], [66.754601, 35.0], [67.931801, 33.0], [71.876297, 32.0], [77.275703, 29.0], [78.809502, 29.0], [78.988602, 30.0], [79.957298, 62.0], [80.964996, 40.0], [91.686203, 31.0], [96.960197, 31.0], [117.160301, 35.0], [127.605797, 29.0], [157.356705, 32.0], [172.113205, 505.0], [210.275894, 65.0], [216.102905, 999.0], [216.114304, 66.0], [222.157501, 32.0], [240.101501, 181.0], [284.10379, 32.0], [284.122589, 43.0], [284.140411, 131.0], [284.158813, 100.0], [284.194489, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 113.1273 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:HLB_aH2O_NEG_3:scan:3006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347092", "EXTRACTSCAN": "25553", "SCANS": "25553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-3197000000-ba31e5b38fec6231c0d0"}, "peaks": [[50.652599, 106.0], [57.033798, 127.0], [59.0126, 109.0], [69.444099, 110.0], [70.173698, 97.0], [80.963997, 163.0], [84.397202, 106.0], [95.631897, 102.0], [96.9589, 368.0], [110.4561, 116.0], [111.044098, 158.0], [145.602798, 129.0], [173.096695, 114.0], [199.074097, 110.0], [207.897705, 120.0], [218.000504, 223.0], [218.026505, 453.0], [230.412704, 124.0], [243.103699, 114.0], [243.138794, 347.0], [243.174606, 279.0], [269.154907, 261.0], [269.189209, 197.0], [287.129303, 421.0], [287.165314, 866.0], [287.200012, 194.0], [303.284485, 147.0], [313.144592, 138.0], [331.082703, 187.0], [331.119385, 999.0], [331.15799, 832.0], [331.184692, 703.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactopyranose - 40.0 eV (delta mass: 120.0209 Da; putative annotation: 3-hydroxybenzoic acid; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:1469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347093", "EXTRACTSCAN": "25554", "SCANS": "25554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4940000000-306436adfd3459b654ef"}, "peaks": [[50.940899, 21.0], [53.918701, 18.0], [57.033699, 37.0], [59.013302, 140.0], [66.247803, 21.0], [71.013397, 183.0], [72.992699, 56.0], [80.000603, 22.0], [83.5112, 21.0], [85.0289, 56.0], [87.008202, 30.0], [89.0242, 117.0], [93.034401, 187.0], [95.013802, 29.0], [96.551201, 27.0], [97.065903, 39.0], [101.024597, 67.0], [108.021202, 24.0], [113.024399, 59.0], [119.035004, 32.0], [121.029503, 24.0], [129.839294, 25.0], [136.016693, 167.0], [137.024399, 999.0], [149.024704, 23.0], [151.039597, 24.0], [179.035095, 336.0], [185.007996, 46.0], [209.0457, 87.0], [229.764008, 23.0], [239.056198, 227.0], [239.0784, 30.0], [299.078705, 302.0], [299.112213, 47.0], [299.149414, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 116.0107 Da; putative annotation: L-(?)-Malic acid - 40.0 eV; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_C5:scan:59", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347094", "EXTRACTSCAN": "25555", "SCANS": "25555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-7900000000-f015b796fc481f0f81d2"}, "peaks": [[59.013, 18.0], [65.671097, 15.0], [71.013397, 999.0], [72.992699, 78.0], [75.0084, 30.0], [85.029099, 43.0], [87.008499, 79.0], [92.612198, 15.0], [96.9599, 361.0], [96.992798, 44.0], [101.0243, 20.0], [111.008797, 28.0], [113.024597, 34.0], [115.0037, 543.0], [129.019196, 31.0], [133.014099, 230.0], [152.354507, 13.0], [159.029999, 446.0], [166.774902, 15.0], [177.024796, 29.0], [177.040405, 531.0], [195.051193, 46.0], [202.063599, 14.0], [230.609299, 14.0], [235.016098, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 342.0729 Da; putative annotation: Rosmarinic acid; putative formula: C18H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1007.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347095", "EXTRACTSCAN": "25556", "SCANS": "25556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-0901000000-43fe258ca7428500ace0"}, "peaks": [[71.012497, 34.0], [72.991699, 62.0], [85.028099, 15.0], [89.022903, 47.0], [91.7976, 14.0], [99.007401, 11.0], [101.023102, 44.0], [109.027901, 28.0], [113.023201, 50.0], [119.033798, 20.0], [123.043602, 25.0], [125.023102, 22.0], [133.028198, 61.0], [134.035995, 18.0], [135.043793, 524.0], [136.047394, 12.0], [151.0383, 12.0], [159.044006, 12.0], [161.0233, 999.0], [161.037506, 14.0], [161.044998, 19.0], [162.027298, 30.0], [175.039398, 22.0], [177.054504, 27.0], [179.033905, 815.0], [179.053802, 17.0], [180.037506, 31.0], [191.033905, 19.0], [197.044601, 241.0], [219.029297, 89.0], [221.044601, 42.0], [221.066193, 28.0], [233.044998, 11.0], [255.066299, 19.0], [297.076385, 10.0], [341.066193, 389.0], [342.071106, 16.0], [359.076385, 147.0], [360.080109, 13.0], [401.086914, 118.0], [431.098694, 53.0], [461.109589, 37.0], [549.080627, 11.0], [563.138977, 27.0], [670.06073, 14.0], [670.167419, 16.0], [725.193726, 26.0], [736.844971, 21.0], [887.245911, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 596.3211 Da; putative annotation: N/A; putative formula: C32H44N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347096", "EXTRACTSCAN": "25557", "SCANS": "25557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6600109000-5e2f8d8c8435fd7079a2"}, "peaks": [[56.4333, 37.0], [59.0126, 449.0], [61.987, 38.0], [71.012497, 437.0], [72.992104, 58.0], [85.028702, 59.0], [87.007599, 49.0], [89.023102, 718.0], [101.023201, 450.0], [101.546997, 40.0], [109.7304, 37.0], [113.023102, 338.0], [119.033798, 354.0], [133.903198, 44.0], [143.033798, 89.0], [152.008698, 38.0], [161.044495, 143.0], [179.055603, 140.0], [198.212204, 39.0], [218.223206, 42.0], [233.067093, 54.0], [315.072388, 43.0], [371.042206, 39.0], [441.272308, 45.0], [459.275787, 95.0], [477.286011, 238.0], [621.332825, 74.0], [638.816284, 39.0], [639.339722, 999.0], [639.442627, 76.0], [667.352905, 469.0], [685.35437, 853.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 276.1001 Da; putative annotation: N/A; putative formula: C10H13N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347097", "EXTRACTSCAN": "25558", "SCANS": "25558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9720100000-e46da17046267c2b82b2"}, "peaks": [[57.0336, 262.0], [59.012699, 287.0], [71.012604, 277.0], [72.992104, 706.0], [73.028397, 999.0], [75.007599, 376.0], [78.957901, 187.0], [79.9562, 452.0], [80.964203, 662.0], [83.049004, 275.0], [85.028198, 268.0], [87.007599, 413.0], [87.0439, 281.0], [93.033501, 193.0], [95.049004, 224.0], [97.028397, 245.0], [99.007797, 331.0], [99.043999, 184.0], [101.023201, 267.0], [109.027603, 211.0], [109.064796, 206.0], [111.0075, 196.0], [111.044098, 366.0], [113.023003, 377.0], [121.064499, 229.0], [123.044296, 200.0], [125.022598, 245.0], [127.0392, 222.0], [129.018402, 266.0], [135.080399, 198.0], [137.059799, 246.0], [139.039093, 235.0], [149.060303, 234.0], [151.0392, 209.0], [151.076096, 199.0], [153.055099, 258.0], [161.096298, 185.0], [163.075806, 287.0], [179.070801, 245.0], [193.086395, 227.0], [201.092102, 194.0], [215.107193, 197.0], [217.123306, 233.0], [219.099899, 254.0], [225.8237, 193.0], [225.845505, 188.0], [231.139801, 187.0], [275.093689, 204.0], [439.159912, 183.0], [471.123291, 742.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 310.1423 Da; putative annotation: N/A; putative formula: C17H26OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347098", "EXTRACTSCAN": "25559", "SCANS": "25559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9710100000-f59ae22f397a3cdfa181"}, "peaks": [[59.012798, 784.0], [69.033203, 187.0], [71.012802, 572.0], [72.992104, 999.0], [73.028503, 783.0], [75.007797, 920.0], [81.033699, 241.0], [83.012901, 230.0], [83.049103, 281.0], [85.028503, 773.0], [87.007698, 597.0], [87.043701, 268.0], [89.023201, 305.0], [93.033302, 185.0], [97.028397, 531.0], [99.007698, 330.0], [99.044098, 500.0], [101.0233, 449.0], [107.0495, 293.0], [109.028702, 197.0], [109.065399, 191.0], [111.044197, 394.0], [113.0233, 468.0], [113.059799, 238.0], [115.039101, 290.0], [121.064697, 293.0], [123.044502, 344.0], [125.022797, 234.0], [125.059402, 395.0], [127.039001, 268.0], [131.033707, 231.0], [137.060104, 318.0], [139.038895, 261.0], [139.076294, 225.0], [141.054596, 218.0], [149.059692, 219.0], [151.039307, 299.0], [151.0755, 252.0], [153.054993, 227.0], [163.075699, 276.0], [165.054092, 231.0], [175.075897, 252.0], [181.049805, 179.0], [219.102295, 187.0], [220.728195, 245.0], [220.753998, 512.0], [413.178802, 191.0], [423.161407, 206.0], [459.144714, 555.0], [459.197113, 583.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 996.4024 Da; putative annotation: N/A; putative formula: C69H56O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1175.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C3_GC3_01_8316:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347099", "EXTRACTSCAN": "25560", "SCANS": "25560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900002000-8284797b5125e13b7055"}, "peaks": [[87.008797, 142.0], [89.026001, 126.0], [96.957397, 53.0], [101.025497, 178.0], [112.983299, 763.0], [113.023102, 215.0], [119.034897, 202.0], [125.021797, 203.0], [127.0392, 42.0], [131.039001, 81.0], [141.011597, 71.0], [143.034805, 487.0], [149.057693, 43.0], [161.002701, 64.0], [161.043396, 323.0], [164.2341, 49.0], [178.032196, 49.0], [179.055206, 74.0], [181.044296, 113.0], [193.007401, 72.0], [209.004807, 71.0], [215.294693, 54.0], [227.047302, 58.0], [275.069885, 70.0], [293.075104, 69.0], [355.216309, 68.0], [493.257507, 42.0], [494.61969, 66.0], [507.025787, 44.0], [511.087189, 44.0], [513.284729, 48.0], [558.552124, 74.0], [605.332886, 708.0], [606.335388, 80.0], [701.356812, 77.0], [713.346619, 47.0], [767.37262, 60.0], [772.364075, 49.0], [899.431885, 298.0], [900.428772, 68.0], [929.432922, 96.0], [930.418579, 77.0], [1061.495605, 999.0], [1062.421631, 67.0], [1062.483276, 352.0], [1063.497314, 74.0], [1083.464233, 243.0], [1084.397705, 52.0], [1129.464111, 290.0], [1130.446533, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 54.0638 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347100", "EXTRACTSCAN": "25561", "SCANS": "25561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700000000-6f067a0afa23df4a4286"}, "peaks": [[56.768299, 208.0], [56.837101, 178.0], [59.013, 447.0], [61.5532, 188.0], [69.033501, 195.0], [71.012901, 594.0], [71.067596, 221.0], [71.245399, 190.0], [72.992203, 499.0], [73.028397, 999.0], [75.007599, 465.0], [78.917503, 240.0], [81.033501, 330.0], [83.0494, 221.0], [85.028603, 543.0], [87.007599, 475.0], [87.043701, 302.0], [97.028801, 475.0], [99.044296, 362.0], [101.023697, 350.0], [109.065399, 399.0], [111.0448, 441.0], [111.623497, 210.0], [113.023598, 297.0], [113.060097, 228.0], [116.927299, 291.0], [123.044296, 317.0], [125.0597, 398.0], [137.060104, 275.0], [139.038803, 286.0], [139.077301, 262.0], [151.039307, 231.0], [157.0504, 295.0], [160.841797, 602.0], [162.839203, 428.0], [181.0495, 219.0], [193.088394, 244.0], [198.768799, 197.0], [223.120895, 493.0], [224.560104, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 352.1169 Da; putative annotation: N/A; putative formula: C18H24O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347101", "EXTRACTSCAN": "25562", "SCANS": "25562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7910010000-d889f7a8eaff65ee03b7"}, "peaks": [[57.033401, 288.0], [59.012798, 533.0], [69.033699, 300.0], [71.012703, 666.0], [72.992203, 999.0], [73.028503, 934.0], [75.007698, 553.0], [81.0336, 340.0], [83.012802, 204.0], [85.028397, 625.0], [87.007698, 508.0], [95.049202, 401.0], [97.028297, 495.0], [99.007896, 404.0], [99.043701, 396.0], [101.0233, 510.0], [107.049004, 302.0], [109.0644, 211.0], [111.007698, 311.0], [111.043999, 423.0], [113.023399, 334.0], [116.927399, 406.0], [121.065002, 313.0], [123.0439, 466.0], [125.0233, 392.0], [125.8722, 213.0], [126.904099, 219.0], [127.038803, 224.0], [135.044098, 273.0], [137.060104, 437.0], [139.038803, 280.0], [145.049805, 238.0], [147.044907, 200.0], [149.059402, 274.0], [151.039505, 227.0], [153.054504, 279.0], [160.841003, 649.0], [162.838501, 580.0], [163.075195, 293.0], [179.071396, 218.0], [189.090698, 291.0], [193.0849, 219.0], [203.1064, 213.0], [205.085999, 213.0], [219.102997, 210.0], [221.080002, 233.0], [223.096497, 253.0], [225.759506, 425.0], [515.179382, 606.0], [515.20697, 596.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 288.1373 Da; putative annotation: N/A; putative formula: C18H16N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347102", "EXTRACTSCAN": "25563", "SCANS": "25563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-7910000000-40288d5f8b23ab26b3c2"}, "peaks": [[57.033699, 339.0], [59.012901, 819.0], [71.012703, 348.0], [72.991997, 705.0], [73.028397, 999.0], [75.007698, 537.0], [83.013, 340.0], [85.028702, 473.0], [87.007698, 707.0], [87.044197, 350.0], [95.0495, 386.0], [97.028702, 480.0], [99.007896, 372.0], [99.044098, 359.0], [101.023201, 241.0], [107.0494, 238.0], [109.028801, 449.0], [111.044502, 469.0], [113.023598, 403.0], [115.039299, 241.0], [116.927803, 369.0], [121.064903, 235.0], [123.044502, 466.0], [125.023598, 276.0], [125.059799, 361.0], [127.038902, 244.0], [129.018402, 203.0], [137.059998, 426.0], [139.039505, 405.0], [139.075607, 278.0], [147.080597, 228.0], [149.059692, 219.0], [151.039307, 199.0], [151.075897, 333.0], [153.055298, 472.0], [160.841797, 391.0], [161.059799, 214.0], [162.838501, 400.0], [163.076004, 319.0], [165.055405, 209.0], [167.034302, 202.0], [175.076096, 203.0], [191.071396, 273.0], [205.086395, 221.0], [225.923706, 236.0], [229.087601, 275.0], [275.128998, 278.0], [287.09549, 221.0], [305.140106, 243.0], [513.201416, 764.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 312.1369 Da; putative annotation: N/A; putative formula: C12H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347103", "EXTRACTSCAN": "25564", "SCANS": "25564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9821000000-e6ccc198e04e7821e642"}, "peaks": [[57.0336, 373.0], [59.012699, 830.0], [71.012901, 279.0], [72.992203, 789.0], [73.028503, 999.0], [75.007797, 331.0], [81.033401, 229.0], [83.012802, 281.0], [83.048897, 235.0], [85.028503, 257.0], [87.007599, 419.0], [95.048897, 224.0], [97.028297, 459.0], [97.064697, 223.0], [99.008301, 329.0], [99.044098, 376.0], [101.023499, 266.0], [107.0494, 205.0], [109.028503, 242.0], [111.008102, 270.0], [111.043999, 329.0], [113.023804, 250.0], [115.919899, 323.0], [116.927597, 488.0], [121.065002, 313.0], [123.044197, 273.0], [125.023399, 273.0], [137.059692, 271.0], [139.039597, 226.0], [149.060104, 294.0], [151.039307, 236.0], [161.060303, 209.0], [163.075897, 271.0], [165.054993, 238.0], [167.070801, 212.0], [175.076202, 246.0], [177.054199, 212.0], [189.092194, 224.0], [199.076294, 233.0], [201.091705, 231.0], [225.898499, 347.0], [267.139099, 258.0], [269.118896, 285.0], [273.115814, 271.0], [285.11441, 294.0], [311.128296, 212.0], [355.118011, 332.0], [387.139404, 280.0], [387.187714, 218.0], [463.191986, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 187.0539 Da; putative annotation: N/A; putative formula: C13H5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_10_T10_NEG:scan:4706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347104", "EXTRACTSCAN": "25565", "SCANS": "25565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6910000000-b7ce74dfcef0a3bdbaf7"}, "peaks": [[71.011902, 118.0], [71.012497, 331.0], [71.0131, 566.0], [71.013603, 702.0], [71.014198, 515.0], [71.014801, 281.0], [84.011597, 77.0], [84.012299, 244.0], [84.013, 424.0], [84.013802, 531.0], [84.014503, 399.0], [84.015198, 226.0], [85.028503, 83.0], [85.029297, 93.0], [85.029999, 74.0], [101.024696, 77.0], [103.178101, 84.0], [109.4095, 77.0], [110.4711, 76.0], [113.023003, 121.0], [113.024101, 159.0], [113.0252, 146.0], [113.026398, 95.0], [114.021103, 133.0], [114.022202, 432.0], [114.023399, 758.0], [114.024498, 999.0], [114.025703, 778.0], [114.026802, 453.0], [114.028, 138.0], [114.031303, 114.0], [114.032402, 96.0], [120.747704, 76.0], [156.031799, 97.0], [156.0336, 145.0], [156.035507, 147.0], [156.037292, 101.0], [186.041794, 183.0], [186.044205, 321.0], [186.0466, 369.0], [186.048996, 251.0], [186.051407, 94.0], [276.068909, 187.0], [276.073212, 327.0], [276.077606, 415.0], [276.081909, 315.0], [276.086304, 176.0], [366.109009, 98.0], [366.115601, 104.0], [366.122314, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methylquinolin-4-ol (delta mass: 138.9949 Da; putative annotation: N/A; putative formula: C2H7NO2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix502_neg_CE45:scan:4590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347105", "EXTRACTSCAN": "25566", "SCANS": "25566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0490000000-ccf14dda2f9633c9d23f"}, "peaks": [[157.016693, 10.0], [158.060898, 792.0], [183.011993, 15.0], [218.061203, 14.0], [227.026596, 22.0], [252.022202, 18.0], [253.029907, 242.0], [254.037704, 92.0], [268.053314, 21.0], [280.016693, 18.0], [281.024811, 135.0], [282.032593, 999.0], [297.153015, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 60.021 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F2_neg_1:scan:236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347106", "EXTRACTSCAN": "25567", "SCANS": "25567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9850000000-5a9aa4778ae0d2fccab9"}, "peaks": [[52.528099, 33.0], [57.033501, 41.0], [58.375198, 27.0], [58.432999, 26.0], [59.012798, 201.0], [61.713299, 32.0], [71.012901, 113.0], [73.028503, 67.0], [75.007797, 78.0], [78.9179, 58.0], [83.012802, 51.0], [85.028397, 246.0], [87.001701, 59.0], [87.007698, 938.0], [89.023499, 53.0], [90.9328, 27.0], [91.065002, 27.0], [96.959099, 77.0], [97.028397, 120.0], [101.0233, 220.0], [105.018303, 43.0], [109.028503, 44.0], [111.007797, 142.0], [113.023697, 71.0], [125.023499, 35.0], [129.018295, 269.0], [131.033493, 41.0], [141.018707, 56.0], [157.049194, 44.0], [170.889801, 999.0], [178.8582, 85.0], [219.050797, 106.0], [222.195099, 88.0], [250.7397, 87.0], [250.845093, 121.0], [251.077301, 878.0], [251.105301, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 229.1561 Da; putative annotation: N/A; putative formula: C14H19N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020311_17:scan:3089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347107", "EXTRACTSCAN": "25568", "SCANS": "25568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0930000000-d528e3b70245aec852eb"}, "peaks": [[125.137497, 25.0], [168.519104, 13.0], [169.054596, 999.0], [170.005997, 85.0], [213.033493, 289.0], [214.039398, 30.0], [227.005203, 123.0], [228.057907, 15.0], [281.188385, 12.0], [304.847687, 26.0], [372.822693, 27.0], [394.857788, 20.0], [396.97229, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 150.0533 Da; putative annotation: N/A; putative formula: C5H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:2341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347108", "EXTRACTSCAN": "25569", "SCANS": "25569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1090000000-a1842057f4d07c4bd0c6"}, "peaks": [[78.960701, 72.0], [96.971001, 227.0], [168.985107, 106.0], [211.002396, 552.0], [212.006393, 999.0], [229.009705, 41.0], [230.0177, 41.0], [344.039703, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 368.0957 Da; putative annotation: N/A; putative formula: C19H12N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:3587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347109", "EXTRACTSCAN": "25570", "SCANS": "25570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006y-0095000000-651c9ca60db3851a6f6b"}, "peaks": [[207.066605, 20.0], [241.050201, 146.0], [256.073486, 132.0], [268.072906, 25.0], [271.096893, 757.0], [272.101288, 58.0], [284.104095, 101.0], [299.128113, 475.0], [343.118103, 999.0], [344.121613, 67.0], [387.106506, 46.0], [433.148499, 40.0], [457.413605, 29.0], [505.172913, 31.0], [549.160889, 146.0], [689.059082, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 129.9667 Da; putative annotation: N/A; putative formula: C3H2N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_BreastMilk:scan:949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347110", "EXTRACTSCAN": "25571", "SCANS": "25571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lfr-5859400000-b1810b218dc32dacfc85"}, "peaks": [[55.5951, 82.0], [56.896198, 97.0], [60.6992, 89.0], [64.260399, 82.0], [75.987801, 92.0], [76.614998, 98.0], [80.792801, 109.0], [86.050003, 96.0], [92.062302, 271.0], [94.329803, 105.0], [101.0243, 208.0], [128.959305, 639.0], [161.045593, 333.0], [163.060394, 135.0], [196.976395, 307.0], [198.564606, 120.0], [205.071198, 533.0], [219.780197, 111.0], [247.082504, 142.0], [289.026886, 369.0], [325.11441, 191.0], [335.933105, 120.0], [340.118011, 120.0], [355.701904, 116.0], [356.106293, 133.0], [367.123596, 999.0], [385.777588, 114.0], [409.137085, 251.0], [451.075897, 615.0], [598.639221, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 120.0705 Da; putative annotation: N/A; putative formula: C7H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347111", "EXTRACTSCAN": "25572", "SCANS": "25572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9462000000-5a64f5846fdcc80d520e"}, "peaks": [[52.455101, 48.0], [52.932301, 43.0], [53.077599, 40.0], [53.230801, 45.0], [54.846802, 39.0], [56.6297, 40.0], [58.948101, 51.0], [67.655403, 44.0], [67.837196, 47.0], [70.7108, 42.0], [74.023697, 202.0], [78.958, 251.0], [85.5849, 47.0], [88.562798, 47.0], [96.968597, 999.0], [101.0709, 147.0], [128.034195, 108.0], [138.979095, 58.0], [143.045303, 72.0], [143.118393, 43.0], [145.061096, 66.0], [149.041702, 49.0], [168.9897, 58.0], [198.917404, 241.0], [199.001007, 77.0], [207.451996, 46.0], [217.066101, 47.0], [217.078995, 63.0], [219.936707, 45.0], [259.022186, 967.0], [269.125214, 139.0], [271.140411, 141.0], [313.115204, 127.0], [335.103699, 68.0], [337.080994, 52.0], [378.979187, 74.0], [379.092499, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of adrenaline - 40.0 eV (delta mass: 39.0109 Da; putative annotation: N/A; putative formula: C2HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D171_NEG:scan:1980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347112", "EXTRACTSCAN": "25573", "SCANS": "25573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9610000000-979594c19496ef707cc9"}, "peaks": [[51.364799, 134.0], [61.434299, 138.0], [62.438099, 156.0], [63.7967, 139.0], [67.957497, 137.0], [73.029099, 809.0], [73.040298, 832.0], [78.066803, 145.0], [79.592102, 144.0], [80.058403, 169.0], [82.242302, 133.0], [83.453102, 140.0], [86.863403, 138.0], [90.209801, 159.0], [94.655701, 156.0], [113.906998, 156.0], [147.044495, 336.0], [152.192505, 172.0], [161.044998, 999.0], [164.071106, 489.0], [173.4729, 297.0], [195.597794, 180.0], [211.977203, 159.0], [221.092102, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 32.0332 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347113", "EXTRACTSCAN": "25574", "SCANS": "25574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9713000000-5a7f71f758b6a4be254d"}, "peaks": [[57.0336, 268.0], [59.013, 441.0], [69.033699, 168.0], [71.012901, 320.0], [72.992104, 803.0], [73.028503, 646.0], [75.007698, 341.0], [78.522003, 167.0], [81.033302, 191.0], [85.028297, 463.0], [87.007797, 840.0], [87.0439, 194.0], [89.023598, 156.0], [95.0495, 208.0], [97.028702, 321.0], [97.065002, 229.0], [97.123398, 160.0], [99.007103, 178.0], [99.044098, 427.0], [101.023499, 323.0], [111.044502, 269.0], [113.023102, 381.0], [113.059601, 182.0], [115.039497, 182.0], [121.065102, 255.0], [123.044502, 325.0], [125.023903, 203.0], [127.039299, 219.0], [128.119202, 170.0], [135.0811, 160.0], [137.023193, 157.0], [137.060303, 517.0], [138.055893, 250.0], [139.076004, 267.0], [149.059402, 155.0], [151.076096, 224.0], [153.054794, 242.0], [161.059601, 191.0], [163.075607, 216.0], [165.055801, 222.0], [167.070404, 169.0], [168.901703, 177.0], [191.070694, 163.0], [215.1073, 196.0], [220.620697, 842.0], [235.0979, 212.0], [353.125214, 530.0], [353.161285, 536.0], [357.109894, 236.0], [389.138, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 156.0217 Da; putative annotation: N/A; putative formula: C3H4N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_027:scan:1477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347114", "EXTRACTSCAN": "25575", "SCANS": "25575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9820000000-07aa6ceaa3f49aaacec0"}, "peaks": [[57.033699, 373.0], [58.0289, 358.0], [59.012798, 999.0], [71.012802, 417.0], [72.992302, 771.0], [75.007797, 475.0], [85.028702, 697.0], [86.023399, 418.0], [87.008202, 689.0], [97.028297, 512.0], [99.008301, 303.0], [112.040802, 492.0], [113.022301, 319.0], [124.038803, 386.0], [125.023003, 336.0], [136.075195, 423.0], [137.060501, 355.0], [149.059494, 331.0], [159.081604, 617.0], [161.094406, 514.0], [178.2939, 510.0], [187.111496, 728.0], [189.091995, 368.0], [205.123505, 377.0], [207.061005, 358.0], [231.101395, 513.0], [233.082703, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 437.2048 Da; putative annotation: N/A; putative formula: C22H31NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "600.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_D5:scan:1072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347115", "EXTRACTSCAN": "25576", "SCANS": "25576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-8900100000-a15efe336558e15dc70d"}, "peaks": [[57.033798, 101.0], [59.013199, 454.0], [71.013199, 89.0], [73.8825, 51.0], [83.013496, 494.0], [98.832603, 49.0], [101.024498, 157.0], [113.024902, 81.0], [122.07, 47.0], [145.050705, 999.0], [154.050705, 49.0], [163.609802, 51.0], [410.850403, 58.0], [466.874207, 67.0], [499.701691, 66.0], [571.178284, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 351.0945 Da; putative annotation: N/A; putative formula: C10H18N5O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-03-ESIneg_01_30826:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347116", "EXTRACTSCAN": "25577", "SCANS": "25577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi9-5908130000-db3ba946e3cda0d4c9a8"}, "peaks": [[71.014702, 742.0], [89.023598, 367.0], [89.603897, 247.0], [113.023697, 394.0], [131.035995, 697.0], [175.025101, 467.0], [175.9328, 321.0], [177.037094, 458.0], [202.049301, 220.0], [338.087799, 999.0], [338.783997, 284.0], [379.956696, 477.0], [380.944214, 330.0], [440.123505, 348.0], [500.141296, 962.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 76.0163 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-76_NEG:scan:208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347117", "EXTRACTSCAN": "25578", "SCANS": "25578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2910000000-8b3f2096c8e99ba40a58"}, "peaks": [[62.1217, 16.0], [62.7724, 17.0], [63.459702, 17.0], [73.936401, 16.0], [75.008698, 82.0], [87.008598, 17.0], [89.024101, 215.0], [101.024101, 20.0], [101.495796, 16.0], [104.923302, 17.0], [106.321999, 17.0], [111.684502, 28.0], [113.024498, 54.0], [117.539398, 18.0], [119.034897, 91.0], [119.088699, 16.0], [125.024002, 19.0], [128.641296, 18.0], [131.034897, 17.0], [134.9664, 17.0], [141.645706, 17.0], [143.035095, 88.0], [143.532303, 19.0], [144.073898, 18.0], [144.9897, 16.0], [149.046494, 41.0], [161.044601, 138.0], [179.055298, 999.0], [179.847305, 26.0], [206.278305, 16.0], [207.0383, 56.0], [225.047897, 91.0], [248.3965, 17.0], [255.233994, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 88.0438 Da; putative annotation: N/A; putative formula: C4H9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_M10_S3_W1:scan:556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347118", "EXTRACTSCAN": "25579", "SCANS": "25579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ar-6930000000-0a7ddad986b9dbe43808"}, "peaks": [[55.0177, 110.0], [59.014301, 171.0], [79.957397, 165.0], [80.963097, 999.0], [85.030098, 410.0], [87.045303, 242.0], [107.047897, 153.0], [111.0187, 156.0], [113.0205, 79.0], [113.035698, 866.0], [119.047203, 242.0], [129.054993, 168.0], [143.033295, 89.0], [143.069901, 133.0], [175.049896, 196.0], [181.045105, 299.0], [191.079498, 409.0], [219.075897, 657.0], [263.018188, 360.0], [263.07019, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 60.0319 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_AAM_S1_W1:scan:864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347119", "EXTRACTSCAN": "25580", "SCANS": "25580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5940000000-a35f06ac69efe29f1145"}, "peaks": [[68.9963, 322.0], [80.964798, 380.0], [83.023903, 64.0], [89.005501, 465.0], [111.026802, 297.0], [113.033997, 599.0], [119.019699, 231.0], [119.049599, 999.0], [203.072403, 502.0], [219.078201, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 13.9785 Da; putative annotation: N/A; putative formula: H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_52_Col_Amb_6h_5ul_ddms2:scan:76", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347120", "EXTRACTSCAN": "25581", "SCANS": "25581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aei-9600000000-f5926b155c7351a39053"}, "peaks": [[52.709599, 268.0], [56.5508, 293.0], [57.033501, 282.0], [58.0098, 267.0], [59.012699, 999.0], [60.290901, 279.0], [69.710403, 246.0], [71.012703, 983.0], [83.269302, 259.0], [85.028297, 518.0], [87.007599, 672.0], [94.991798, 290.0], [99.0075, 603.0], [118.965103, 443.0], [129.018204, 540.0], [129.208206, 311.0], [130.965103, 961.0], [131.070206, 337.0], [145.043793, 266.0], [148.975601, 374.0], [149.671402, 281.0], [158.9599, 478.0], [176.970596, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 380.074 Da; putative annotation: N/A; putative formula: C12H21N4O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_15LM_BESC-234-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run105:scan:3093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347121", "EXTRACTSCAN": "25582", "SCANS": "25582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-7529fe02be2d83cc01df"}, "peaks": [[52.7439, 12.0], [54.0779, 13.0], [57.034, 21.0], [57.0681, 15.0], [71.013298, 20.0], [83.013496, 15.0], [85.029198, 160.0], [86.174896, 16.0], [89.0243, 18.0], [101.024399, 42.0], [104.5746, 15.0], [111.009003, 29.0], [119.035202, 48.0], [129.019302, 132.0], [129.378296, 18.0], [147.029999, 324.0], [179.035797, 33.0], [179.864807, 17.0], [191.019897, 999.0], [191.055496, 139.0], [213.934998, 20.0], [257.375702, 20.0], [263.107605, 17.0], [353.0867, 190.0], [406.074188, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 683.6125 Da; putative annotation: N/A; putative formula: C47H77N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "862.669000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_B4:scan:1967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347122", "EXTRACTSCAN": "25583", "SCANS": "25583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0309-9503200020-067de15027075a50a0e3"}, "peaks": [[62.753601, 38.0], [71.013802, 999.0], [72.992897, 75.0], [78.9589, 43.0], [85.029503, 159.0], [89.024498, 825.0], [101.024399, 386.0], [113.024399, 245.0], [119.035301, 372.0], [143.034897, 71.0], [179.056198, 272.0], [255.230606, 37.0], [262.478912, 41.0], [309.317902, 293.0], [314.676788, 36.0], [325.184814, 224.0], [355.323303, 165.0], [410.365387, 553.0], [523.7146, 42.0], [816.663696, 661.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 100.0348 Da; putative annotation: N/A; putative formula: C5H8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_58:scan:15953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347123", "EXTRACTSCAN": "25584", "SCANS": "25584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0203-0196400000-e177c0c4996999f11285"}, "peaks": [[149.044907, 768.0], [261.077209, 677.0], [261.079712, 256.0], [261.079712, 900.0], [262.084595, 528.0], [264.464386, 173.0], [279.080292, 999.0], [279.085602, 462.0], [279.090912, 710.0], [323.023804, 636.0], [323.026611, 421.0], [323.097992, 446.0], [324.046997, 594.0], [367.709412, 165.0], [381.002991, 694.0], [381.98999, 413.0], [441.104614, 867.0], [441.131287, 751.0], [441.138, 479.0], [441.141296, 215.0], [441.144592, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Cyano-4-fluoroindole (delta mass: 320.118 Da; putative annotation: N/A; putative formula: C17H21O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:3611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347124", "EXTRACTSCAN": "25585", "SCANS": "25585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2911100000-42bce0c7494d8684608d"}, "peaks": [[44.998199, 139.0], [59.015099, 139.0], [68.996201, 119.0], [80.910599, 119.0], [85.028397, 139.0], [89.020203, 417.0], [95.010399, 139.0], [96.954498, 119.0], [101.021698, 139.0], [101.736298, 119.0], [113.024696, 278.0], [113.841904, 119.0], [116.921402, 119.0], [119.035599, 278.0], [120.287003, 119.0], [124.011497, 278.0], [125.513802, 119.0], [126.018097, 119.0], [135.966293, 119.0], [138.627396, 119.0], [139.046402, 999.0], [140.977005, 119.0], [159.028107, 278.0], [161.0495, 139.0], [169.027206, 119.0], [174.945007, 119.0], [177.042496, 119.0], [179.062103, 139.0], [180.994904, 139.0], [183.031204, 119.0], [216.995804, 139.0], [246.9953, 119.0], [249.064804, 119.0], [265.019806, 119.0], [268.974213, 119.0], [273.027405, 119.0], [371.026611, 119.0], [379.047211, 119.0], [392.979401, 139.0], [394.9823, 119.0], [407.055389, 119.0], [409.986786, 119.0], [419.258514, 119.0], [425.059509, 119.0], [458.958008, 119.0], [479.222595, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 68.0261 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098499_n:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347125", "EXTRACTSCAN": "25586", "SCANS": "25586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9530000000-2140c58429ca06d343fb"}, "peaks": [[58.382999, 66.0], [59.012199, 301.0], [71.012199, 148.0], [72.991501, 129.0], [73.027901, 226.0], [73.417801, 69.0], [75.007103, 121.0], [78.047203, 79.0], [78.957603, 440.0], [81.032898, 79.0], [85.027802, 294.0], [87.007301, 130.0], [87.043602, 83.0], [90.320999, 111.0], [96.958603, 999.0], [97.027702, 193.0], [97.064301, 80.0], [99.007797, 84.0], [99.043701, 177.0], [100.145401, 74.0], [101.023201, 96.0], [102.939301, 81.0], [105.017403, 84.0], [111.007401, 150.0], [111.0438, 170.0], [113.0224, 116.0], [114.791397, 83.0], [115.038498, 124.0], [117.0177, 462.0], [125.059502, 128.0], [127.039299, 121.0], [129.017593, 77.0], [137.059204, 102.0], [153.054398, 88.0], [191.055603, 136.0], [191.091904, 247.0], [197.512405, 75.0], [198.991699, 112.0], [212.970795, 155.0], [231.051697, 105.0], [240.966293, 113.0], [241.072906, 178.0], [259.044006, 170.0], [259.081604, 569.0], [259.119507, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALA-GLY (delta mass: 27.9881 Da; putative annotation: N/A; putative formula: CHO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347126", "EXTRACTSCAN": "25587", "SCANS": "25587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-428d29d48daa751f9606"}, "peaks": [[70.0299, 11.0], [71.014, 20.0], [72.0457, 30.0], [73.041, 17.0], [82.030296, 12.0], [84.046097, 35.0], [86.061798, 27.0], [87.056999, 37.0], [93.035202, 12.0], [96.010101, 21.0], [98.025597, 12.0], [100.041298, 19.0], [101.073097, 354.0], [107.026299, 20.0], [109.042, 65.0], [111.0578, 23.0], [112.041702, 30.0], [113.037003, 11.0], [114.020897, 26.0], [117.067902, 26.0], [127.052002, 999.0], [128.035995, 120.0], [128.055496, 28.0], [129.067596, 39.0], [129.104095, 14.0], [130.0513, 47.0], [130.087906, 13.0], [131.091797, 15.0], [145.061707, 60.0], [155.045593, 167.0], [156.029907, 15.0], [173.054901, 38.0], [173.0905, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 152.0843 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:1659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347127", "EXTRACTSCAN": "25588", "SCANS": "25588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-9804000000-f21a1991c60cfeea1f87"}, "peaks": [[55.017601, 78.0], [58.004601, 52.0], [59.0126, 117.0], [65.1661, 12.0], [68.996803, 65.0], [71.008797, 20.0], [71.012497, 217.0], [72.991898, 100.0], [73.028297, 17.0], [73.357201, 13.0], [76.876701, 14.0], [77.0382, 13.0], [79.0541, 69.0], [83.008499, 15.0], [83.012703, 154.0], [85.028099, 34.0], [85.999603, 140.0], [87.007301, 35.0], [88.497704, 16.0], [89.023102, 177.0], [97.064301, 16.0], [99.0075, 413.0], [99.9245, 89.0], [101.023102, 399.0], [109.065201, 14.0], [109.329002, 13.0], [113.023102, 90.0], [113.994904, 41.0], [114.031097, 62.0], [115.038902, 127.0], [115.919197, 53.0], [116.926697, 23.0], [117.827499, 14.0], [119.033699, 160.0], [125.0233, 28.0], [143.033997, 43.0], [144.922104, 18.0], [158.9375, 19.0], [169.086197, 692.0], [202.928604, 23.0], [266.201385, 16.0], [294.397095, 15.0], [354.008789, 17.0], [363.166412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 105.1041 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_03_serum_19_1797:scan:3592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347128", "EXTRACTSCAN": "25589", "SCANS": "25589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2290000000-8c41a1e34d576677d0d7"}, "peaks": [[49.287102, 50.0], [50.107101, 58.0], [50.925098, 50.0], [54.555401, 54.0], [57.466801, 56.0], [57.485901, 46.0], [62.684601, 51.0], [63.6245, 62.0], [64.172897, 53.0], [65.916, 54.0], [67.981796, 61.0], [78.122101, 52.0], [101.440102, 56.0], [102.313599, 50.0], [109.065804, 69.0], [158.702805, 57.0], [162.104706, 156.0], [163.112198, 60.0], [173.474792, 66.0], [186.405807, 55.0], [187.635895, 62.0], [198.817596, 54.0], [202.078796, 572.0], [245.191193, 442.0], [263.201813, 999.0], [267.514313, 66.0], [271.170502, 109.0], [289.181091, 520.0], [289.195587, 58.0], [307.191315, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 110.037 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347129", "EXTRACTSCAN": "25590", "SCANS": "25590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-9655000000-1d6f79219919db04867e"}, "peaks": [[57.0336, 133.0], [59.012798, 147.0], [59.2948, 157.0], [69.033897, 176.0], [71.012802, 221.0], [72.992104, 198.0], [73.028603, 292.0], [75.007797, 194.0], [85.028702, 306.0], [87.007698, 323.0], [97.028397, 225.0], [99.007401, 164.0], [99.0438, 190.0], [101.0233, 176.0], [111.044296, 164.0], [115.039497, 190.0], [123.0812, 152.0], [125.060303, 134.0], [125.872803, 208.0], [127.038902, 217.0], [135.081207, 177.0], [137.060394, 177.0], [151.075806, 150.0], [165.089996, 161.0], [219.458298, 999.0], [233.065598, 159.0], [242.115799, 142.0], [257.103088, 154.0], [283.083099, 237.0], [301.056885, 280.0], [301.091187, 890.0], [301.130188, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CINCHONIDINE (delta mass: 129.1608 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_30_EMR_04_44_DTA_Hilic_neg-EMR_04_44_DTA:scan:928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347130", "EXTRACTSCAN": "25591", "SCANS": "25591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-9380500000-89bb278ad239ed8cd454"}, "peaks": [[59.013699, 896.0], [89.020798, 87.0], [96.9589, 121.0], [128.033997, 278.0], [142.053802, 146.0], [257.923401, 49.0], [293.175415, 999.0], [293.200592, 53.0], [422.281006, 126.0], [422.310089, 568.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 390.1692 Da; putative annotation: N/A; putative formula: C22H22N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096856_n:scan:984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347131", "EXTRACTSCAN": "25592", "SCANS": "25592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-9812100000-cab984efab6bc28c1a39"}, "peaks": [[50.954601, 54.0], [55.7523, 53.0], [57.033001, 92.0], [59.012299, 136.0], [75.007202, 999.0], [89.022797, 172.0], [96.958504, 317.0], [105.976997, 67.0], [106.341103, 71.0], [113.022903, 94.0], [152.755402, 61.0], [164.047195, 72.0], [165.054703, 389.0], [168.034897, 69.0], [172.190994, 70.0], [184.388397, 69.0], [190.139297, 71.0], [190.996994, 77.0], [194.345001, 68.0], [194.438507, 74.0], [195.065308, 400.0], [199.264297, 70.0], [211.096893, 178.0], [246.427399, 67.0], [258.030914, 64.0], [296.959412, 66.0], [300.450012, 67.0], [304.294586, 69.0], [359.151398, 387.0], [372.197693, 79.0], [407.171814, 229.0], [487.50531, 67.0], [573.828125, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 106.1183 Da; putative annotation: N/A; putative formula: C9H14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_020:scan:1492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347132", "EXTRACTSCAN": "25593", "SCANS": "25593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9810000000-2759551eece3bb946906"}, "peaks": [[57.033501, 625.0], [59.0126, 999.0], [69.033401, 382.0], [71.012398, 222.0], [72.991798, 972.0], [73.028297, 427.0], [75.007301, 271.0], [79.219704, 207.0], [81.033897, 292.0], [83.049599, 350.0], [85.028099, 562.0], [87.0075, 494.0], [96.959099, 297.0], [97.028297, 355.0], [99.0075, 441.0], [99.0438, 262.0], [101.023499, 310.0], [111.043297, 317.0], [113.022202, 417.0], [116.926697, 478.0], [121.064598, 424.0], [123.044197, 247.0], [123.112801, 238.0], [125.058296, 277.0], [130.101593, 234.0], [133.067703, 248.0], [135.079407, 407.0], [137.057999, 227.0], [149.060303, 341.0], [149.095398, 342.0], [151.074203, 286.0], [161.060699, 269.0], [161.094101, 236.0], [173.097, 214.0], [175.110794, 614.0], [179.067993, 296.0], [191.108093, 343.0], [201.089798, 378.0], [201.128601, 411.0], [219.100998, 479.0], [307.117096, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 280.1111 Da; putative annotation: Enterolactone; putative formula: C18H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347133", "EXTRACTSCAN": "25594", "SCANS": "25594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-7920000000-cd819eab28f67ca5f76b"}, "peaks": [[50.229301, 64.0], [51.533901, 62.0], [56.314201, 61.0], [58.203899, 60.0], [59.013802, 778.0], [65.039597, 135.0], [71.013901, 595.0], [75.008797, 182.0], [82.243301, 64.0], [85.0298, 388.0], [87.0093, 146.0], [95.014503, 132.0], [98.378197, 68.0], [99.009697, 166.0], [107.051498, 999.0], [108.789101, 70.0], [113.025299, 573.0], [115.353996, 80.0], [115.362, 75.0], [119.051498, 371.0], [121.030403, 407.0], [121.066902, 173.0], [130.043503, 79.0], [131.050903, 90.0], [133.066895, 106.0], [143.050705, 92.0], [145.066696, 170.0], [175.025894, 113.0], [189.056793, 94.0], [253.123901, 96.0], [297.114807, 830.0], [298.117096, 124.0], [473.146301, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 108.0577 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_049:scan:1506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347134", "EXTRACTSCAN": "25595", "SCANS": "25595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8900000000-e886d021b045ae4df9b6"}, "peaks": [[52.803001, 305.0], [57.0336, 983.0], [59.0131, 632.0], [71.012901, 366.0], [71.049896, 318.0], [72.992104, 374.0], [83.049004, 349.0], [87.007797, 373.0], [107.0485, 394.0], [109.026901, 414.0], [109.064499, 365.0], [123.043602, 401.0], [125.059502, 414.0], [137.059402, 411.0], [149.096207, 999.0], [193.087006, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 156.0941 Da; putative annotation: N/A; putative formula: C12H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_064:scan:3582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347135", "EXTRACTSCAN": "25596", "SCANS": "25596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9352000000-087105ec40230745d36f"}, "peaks": [[55.018398, 230.0], [57.0345, 851.0], [59.013699, 598.0], [71.012398, 270.0], [78.9188, 839.0], [85.029404, 331.0], [87.007896, 222.0], [105.018204, 279.0], [121.066704, 261.0], [123.081596, 322.0], [173.098602, 255.0], [231.178802, 618.0], [257.157593, 473.0], [275.168213, 915.0], [319.160187, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU057153 Chloralose (delta mass: 162.1807 Da; putative annotation: N/A; putative formula: C13H22O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_20:scan:1194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347136", "EXTRACTSCAN": "25597", "SCANS": "25597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-8921200000-9302cafab129f4cf489d"}, "peaks": [[57.033501, 363.0], [59.012699, 682.0], [71.012802, 343.0], [72.992302, 451.0], [73.028503, 562.0], [75.007698, 311.0], [78.958199, 349.0], [79.956596, 252.0], [80.964203, 427.0], [85.028503, 398.0], [87.007797, 588.0], [87.044296, 208.0], [97.028702, 463.0], [99.008102, 389.0], [99.0438, 259.0], [101.023102, 223.0], [107.049797, 278.0], [109.028999, 266.0], [109.065002, 228.0], [110.974899, 263.0], [111.044197, 408.0], [113.023399, 263.0], [116.927101, 222.0], [121.065102, 342.0], [123.043999, 346.0], [125.023804, 286.0], [126.904198, 490.0], [135.044601, 240.0], [137.059601, 366.0], [139.039001, 371.0], [147.080902, 243.0], [151.039993, 204.0], [151.076004, 240.0], [163.075607, 213.0], [173.096603, 270.0], [175.076508, 199.0], [177.055801, 224.0], [187.076401, 253.0], [199.111496, 233.0], [201.091599, 304.0], [217.085602, 223.0], [219.744705, 929.0], [243.103104, 324.0], [288.936096, 234.0], [303.157898, 261.0], [331.119293, 261.0], [349.132202, 295.0], [381.156799, 277.0], [425.145599, 492.0], [469.138702, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 260.1054 Da; putative annotation: N/A; putative formula: C8H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347137", "EXTRACTSCAN": "25598", "SCANS": "25598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9730200000-907439f74c4b7f974d1f"}, "peaks": [[57.0336, 301.0], [59.012798, 589.0], [71.013, 257.0], [72.992104, 707.0], [73.028503, 999.0], [75.007797, 497.0], [81.0336, 240.0], [83.012802, 236.0], [85.028503, 279.0], [87.007896, 488.0], [87.044098, 195.0], [95.0494, 310.0], [97.028603, 449.0], [99.007698, 267.0], [99.044197, 452.0], [101.0233, 236.0], [107.049301, 234.0], [111.043701, 353.0], [113.023499, 244.0], [113.060097, 258.0], [115.039299, 293.0], [121.065201, 286.0], [123.044296, 316.0], [125.023399, 244.0], [125.059998, 226.0], [127.039299, 207.0], [137.059998, 323.0], [139.039398, 320.0], [149.060303, 206.0], [153.054901, 269.0], [163.076004, 244.0], [165.055206, 213.0], [167.070908, 202.0], [177.091705, 218.0], [189.091095, 209.0], [191.070297, 189.0], [215.1073, 232.0], [219.101898, 254.0], [220.269699, 382.0], [243.102203, 214.0], [247.097504, 204.0], [259.097504, 284.0], [259.134003, 239.0], [273.113098, 196.0], [275.129608, 207.0], [303.124603, 254.0], [379.135498, 374.0], [423.127991, 229.0], [455.155396, 904.0], [455.192505, 694.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 218.1304 Da; putative annotation: N/A; putative formula: C14H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347138", "EXTRACTSCAN": "25599", "SCANS": "25599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gs-9773000000-a2006ea4f75b3eec8bda"}, "peaks": [[53.952202, 102.0], [59.012901, 588.0], [61.987202, 237.0], [67.122704, 106.0], [71.012901, 304.0], [84.707497, 106.0], [89.023697, 710.0], [101.023499, 164.0], [107.220299, 107.0], [109.526001, 109.0], [117.559601, 109.0], [130.086502, 135.0], [130.635406, 158.0], [131.034195, 142.0], [149.044296, 126.0], [163.060593, 827.0], [221.245895, 222.0], [249.133698, 999.0], [275.154602, 117.0], [277.694397, 113.0], [289.180786, 203.0], [291.586792, 111.0], [313.1026, 114.0], [351.18219, 130.0], [381.188599, 615.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 139.9871 Da; putative annotation: N/A; putative formula: C2H5O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:5011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347139", "EXTRACTSCAN": "25600", "SCANS": "25600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0043-4952000000-b0d1d021eb910481f8b8"}, "peaks": [[59.011398, 333.0], [71.009903, 285.0], [78.956299, 666.0], [83.050301, 285.0], [96.9692, 285.0], [101.022697, 285.0], [120.971802, 285.0], [138.981293, 999.0], [152.992996, 285.0], [156.9767, 285.0], [161.091904, 285.0], [162.981003, 333.0], [171.005905, 285.0], [180.992706, 666.0], [182.994705, 285.0], [211.092606, 285.0], [228.996704, 333.0], [231.0215, 285.0], [241.019608, 666.0], [259.124908, 285.0], [283.02829, 666.0], [301.021393, 333.0], [302.024414, 285.0], [319.086792, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2-Hydroxyphenyl)-1H-benzimidazole (delta mass: 208.141 Da; putative annotation: N/A; putative formula: C12H20N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:9738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347140", "EXTRACTSCAN": "25601", "SCANS": "25601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1590000000-cab1aaf6a70e4f1f7fde"}, "peaks": [[51.337502, 13.0], [59.013, 38.0], [71.0131, 40.0], [73.028801, 29.0], [82.242401, 15.0], [85.0289, 41.0], [89.024002, 22.0], [91.913498, 17.0], [101.024002, 50.0], [109.029297, 17.0], [113.024498, 26.0], [120.406403, 16.0], [121.029404, 27.0], [125.096901, 18.0], [137.024399, 19.0], [138.078094, 16.0], [141.213806, 17.0], [141.2995, 14.0], [142.980606, 17.0], [151.039597, 27.0], [161.024399, 92.0], [161.045303, 32.0], [175.039902, 21.0], [176.047806, 73.0], [180.369705, 17.0], [181.0849, 31.0], [187.097504, 66.0], [191.071304, 72.0], [203.874496, 18.0], [207.750305, 15.0], [209.0793, 999.0], [209.089401, 34.0], [284.03299, 45.0], [355.118988, 24.0], [371.207306, 32.0], [395.065613, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 275.9644 Da; putative annotation: N/A; putative formula: C12H5O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S4-0803-NEG:scan:3658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347141", "EXTRACTSCAN": "25602", "SCANS": "25602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-1940300000-732ef3d5714f4eca0080"}, "peaks": [[78.958504, 153.0], [134.0522, 999.0], [152.005905, 213.0], [274.958588, 572.0], [410.007996, 175.0], [428.020111, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 89.0498 Da; putative annotation: N/A; putative formula: C2H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-07212018-3:scan:466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347142", "EXTRACTSCAN": "25603", "SCANS": "25603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6690000000-4ef9e73661910b13ba4e"}, "peaks": [[78.716499, 122.0], [82.028397, 122.0], [88.0392, 621.0], [89.5998, 122.0], [89.905998, 122.0], [91.0084, 122.0], [96.016701, 122.0], [98.027298, 244.0], [109.018799, 122.0], [113.078499, 244.0], [127.335098, 122.0], [139.079697, 122.0], [141.069595, 122.0], [167.075104, 122.0], [168.032593, 122.0], [170.434692, 122.0], [177.575897, 122.0], [180.073502, 122.0], [185.0345, 122.0], [198.925903, 122.0], [207.996902, 122.0], [210.093094, 999.0], [210.357101, 122.0], [211.098999, 244.0], [213.066498, 122.0], [236.872803, 122.0], [282.09491, 122.0], [299.146393, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 130.079 Da; putative annotation: N/A; putative formula: C10H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347143", "EXTRACTSCAN": "25604", "SCANS": "25604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-9800100000-246fb85a00be395bc035"}, "peaks": [[57.033501, 368.0], [59.012798, 836.0], [69.033501, 303.0], [71.012802, 470.0], [72.992104, 999.0], [73.028603, 986.0], [75.007797, 787.0], [78.917702, 691.0], [80.915497, 214.0], [81.033401, 227.0], [83.012901, 367.0], [85.028297, 534.0], [87.007599, 675.0], [87.044098, 463.0], [95.049103, 307.0], [97.028397, 660.0], [99.007698, 356.0], [99.044098, 456.0], [101.023598, 402.0], [103.002602, 210.0], [109.028503, 257.0], [109.065102, 321.0], [111.043999, 577.0], [113.023598, 541.0], [113.059898, 429.0], [115.039001, 442.0], [121.064697, 297.0], [123.044197, 540.0], [125.023499, 366.0], [125.060097, 242.0], [126.903999, 216.0], [127.038902, 298.0], [135.044601, 211.0], [137.059692, 435.0], [139.039307, 307.0], [141.018295, 203.0], [147.080597, 235.0], [149.060593, 221.0], [151.075897, 241.0], [153.054504, 333.0], [160.8405, 212.0], [161.0616, 202.0], [163.075806, 284.0], [169.049606, 222.0], [175.0755, 201.0], [179.070099, 214.0], [225.778198, 341.0], [441.17981, 235.0], [451.156494, 254.0], [487.198395, 716.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 64.9447 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.995000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El15644_22:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347144", "EXTRACTSCAN": "25605", "SCANS": "25605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0930000000-58a00d797d84e1d17185"}, "peaks": [[81.952301, 17.0], [82.960098, 22.0], [97.946999, 33.0], [107.049202, 120.0], [108.052803, 25.0], [140.010406, 12.0], [151.008301, 11.0], [151.039001, 999.0], [152.042404, 323.0], [153.044098, 210.0], [154.047302, 41.0], [155.034103, 22.0], [189.000198, 22.0], [190.052399, 20.0], [194.986603, 11.0], [214.992096, 13.0], [232.992096, 495.0], [233.995697, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 116.0005 Da; putative annotation: N/A; putative formula: C6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:13_Schmitt_Kopplin_A5M_Neg_MS2_2_28_07_2021:scan:1197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347145", "EXTRACTSCAN": "25606", "SCANS": "25606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0003900000-d2787db728e92085eb03"}, "peaks": [[80.965103, 375.0], [96.961304, 250.0], [187.076202, 250.0], [235.107101, 250.0], [242.164093, 250.0], [284.128815, 250.0], [286.144806, 250.0], [314.070892, 250.0], [330.138092, 250.0], [336.122009, 250.0], [338.175507, 250.0], [356.164001, 250.0], [372.110596, 250.0], [372.1362, 250.0], [372.14801, 250.0], [374.11911, 250.0], [374.125, 250.0], [374.128906, 375.0], [374.13089, 375.0], [374.134888, 500.0], [374.140808, 250.0], [374.158508, 500.0], [374.166412, 250.0], [374.168396, 250.0], [374.172394, 375.0], [400.115112, 250.0], [400.139587, 375.0], [418.071991, 250.0], [418.082397, 749.0], [418.086487, 749.0], [418.092804, 624.0], [418.096985, 375.0], [418.105286, 250.0], [418.109497, 375.0], [418.117889, 874.0], [418.124115, 999.0], [418.128296, 749.0], [418.132385, 874.0], [418.136597, 500.0], [418.140808, 500.0], [418.144989, 749.0], [418.149109, 749.0], [418.15329, 749.0], [418.165802, 749.0], [418.170013, 375.0], [418.1763, 375.0], [418.186707, 500.0], [418.190887, 250.0], [418.192993, 250.0], [418.226288, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 412.3192 Da; putative annotation: N/A; putative formula: C24H44O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347146", "EXTRACTSCAN": "25607", "SCANS": "25607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9712700000-bdc80ce523ae428f9b2e"}, "peaks": [[70.514297, 12.0], [71.012299, 345.0], [71.016098, 23.0], [72.991203, 15.0], [78.446404, 14.0], [80.915298, 27.0], [82.952599, 48.0], [83.011803, 19.0], [84.949699, 23.0], [85.028, 63.0], [89.022797, 532.0], [90.493301, 13.0], [91.942596, 16.0], [95.012199, 33.0], [97.064301, 55.0], [101.022797, 287.0], [113.022697, 191.0], [113.035896, 14.0], [119.033501, 193.0], [126.903503, 22.0], [131.033493, 27.0], [133.749496, 13.0], [143.033798, 36.0], [147.0802, 14.0], [149.044205, 14.0], [149.603104, 15.0], [155.399704, 14.0], [158.441498, 16.0], [161.044403, 27.0], [178.296295, 15.0], [179.054794, 60.0], [184.822906, 14.0], [209.190094, 32.0], [266.103912, 48.0], [267.106812, 85.0], [268.109589, 48.0], [310.13269, 25.0], [311.134308, 39.0], [312.137695, 20.0], [346.167694, 16.0], [347.171387, 29.0], [347.379211, 15.0], [348.172394, 40.0], [351.28949, 123.0], [369.30249, 89.0], [411.31131, 999.0], [486.246002, 15.0], [548.276184, 21.0], [591.373718, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 402.3159 Da; putative annotation: N/A; putative formula: C25H43N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:10563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347147", "EXTRACTSCAN": "25608", "SCANS": "25608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9240000000-9a066fefc308e43432e8"}, "peaks": [[50.240002, 205.0], [59.013802, 236.0], [69.818703, 314.0], [69.822304, 240.0], [71.013397, 308.0], [75.008301, 999.0], [78.280998, 206.0], [85.029198, 574.0], [90.419197, 195.0], [93.109802, 193.0], [96.959801, 330.0], [113.023903, 684.0], [121.051697, 180.0], [147.642807, 184.0], [213.191101, 205.0], [224.062195, 554.0], [224.563293, 414.0], [225.060593, 633.0], [230.8992, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 73.1046 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_E9:scan:972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347148", "EXTRACTSCAN": "25609", "SCANS": "25609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9401000000-96f23560eae9e2871906"}, "peaks": [[53.200298, 278.0], [59.013302, 646.0], [68.205704, 296.0], [69.347702, 317.0], [71.013397, 999.0], [72.101196, 326.0], [73.029198, 576.0], [75.465698, 285.0], [75.906502, 306.0], [90.396797, 324.0], [101.024498, 709.0], [113.024597, 541.0], [120.569099, 327.0], [147.022705, 394.0], [199.1138, 329.0], [290.548187, 363.0], [371.210297, 653.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 309.1928 Da; putative annotation: N/A; putative formula: C17H27NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "650.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E8_GE8_01_8333:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347149", "EXTRACTSCAN": "25610", "SCANS": "25610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il0-0911001000-8292a4532e916eae1707"}, "peaks": [[83.013397, 163.0], [84.017097, 173.0], [85.029602, 220.0], [100.609497, 108.0], [101.024902, 748.0], [104.153702, 32.0], [113.028297, 385.0], [119.036201, 172.0], [131.036102, 999.0], [139.036606, 106.0], [143.035995, 146.0], [144.198502, 78.0], [149.045502, 222.0], [151.138397, 123.0], [153.910599, 43.0], [159.028595, 112.0], [161.046097, 948.0], [162.059799, 363.0], [174.951599, 94.0], [179.053696, 82.0], [188.043701, 118.0], [191.059296, 698.0], [221.059402, 132.0], [233.0755, 186.0], [249.121597, 168.0], [281.087097, 86.0], [293.088806, 102.0], [309.194092, 78.0], [323.099213, 484.0], [329.142792, 98.0], [392.153412, 53.0], [459.379211, 47.0], [471.054413, 90.0], [472.112305, 61.0], [472.762512, 61.0], [538.28833, 104.0], [538.7854, 157.0], [601.427612, 74.0], [604.310486, 191.0], [604.378723, 177.0], [604.814697, 412.0], [621.426697, 241.0], [650.29187, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 177.076 Da; putative annotation: N/A; putative formula: C6H15N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC4:scan:3193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347150", "EXTRACTSCAN": "25611", "SCANS": "25611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-2965400000-c66a05416597c2c50634"}, "peaks": [[78.959, 671.0], [96.970802, 147.0], [110.0271, 94.0], [110.0382, 125.0], [111.019997, 347.0], [127.047401, 67.0], [128.033997, 152.0], [133.018295, 138.0], [145.095795, 72.0], [146.042999, 108.0], [150.041107, 919.0], [158.923492, 245.0], [174.979294, 218.0], [176.934906, 179.0], [181.096298, 80.0], [192.991196, 249.0], [194.096497, 125.0], [210.999603, 999.0], [238.082306, 138.0], [242.114304, 93.0], [243.097107, 70.0], [251.061905, 95.0], [255.102097, 96.0], [262.017303, 194.0], [272.958496, 198.0], [290.969208, 332.0], [305.016388, 313.0], [313.115906, 53.0], [322.047485, 161.0], [323.031494, 376.0], [344.033386, 416.0], [362.054901, 256.0], [383.997314, 59.0], [388.194, 88.0], [388.21701, 118.0], [397.249908, 60.0], [402.99939, 240.0], [437.0578, 125.0], [442.25351, 314.0], [458.068512, 64.0], [486.056213, 132.0], [486.218689, 198.0], [486.237793, 363.0], [486.300598, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 166.0636 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_1:scan:771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347151", "EXTRACTSCAN": "25612", "SCANS": "25612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-8913000000-8c03f5faa721e583e86e"}, "peaks": [[54.605801, 250.0], [57.033699, 317.0], [57.073898, 268.0], [59.013, 999.0], [71.012901, 518.0], [71.049301, 295.0], [72.991997, 359.0], [73.028503, 794.0], [75.007896, 380.0], [80.963898, 413.0], [81.033699, 364.0], [85.028603, 602.0], [87.008003, 598.0], [87.044098, 578.0], [97.028503, 448.0], [99.044403, 546.0], [101.0233, 309.0], [109.028801, 333.0], [111.044197, 672.0], [113.024002, 493.0], [113.059998, 256.0], [115.039497, 384.0], [121.130402, 250.0], [123.044601, 598.0], [125.023697, 464.0], [125.059898, 778.0], [137.059998, 366.0], [139.039597, 272.0], [139.075104, 357.0], [141.054398, 236.0], [144.958801, 295.0], [149.059494, 372.0], [153.054993, 378.0], [163.076401, 309.0], [165.054504, 297.0], [167.070206, 402.0], [219.590805, 516.0], [219.616104, 676.0], [269.419189, 285.0], [313.129211, 885.0], [313.166992, 368.0], [315.126404, 316.0], [359.076904, 396.0], [359.120392, 925.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 134.0732 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_052:scan:2486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347152", "EXTRACTSCAN": "25613", "SCANS": "25613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-8920000000-78baaa9f7c6b3ce8202b"}, "peaks": [[57.033401, 999.0], [59.012501, 872.0], [71.012604, 181.0], [71.049103, 302.0], [72.991699, 469.0], [73.028, 509.0], [79.9561, 182.0], [80.9151, 542.0], [80.964203, 243.0], [81.033203, 192.0], [83.048897, 313.0], [85.028801, 305.0], [87.0075, 423.0], [87.043198, 403.0], [95.049103, 290.0], [97.027603, 264.0], [97.064697, 292.0], [99.0438, 210.0], [107.048203, 195.0], [109.028999, 188.0], [111.043098, 360.0], [111.079597, 261.0], [113.0588, 194.0], [115.038696, 270.0], [121.064796, 276.0], [123.078796, 477.0], [125.059601, 191.0], [133.064804, 292.0], [135.079498, 436.0], [137.0952, 288.0], [139.0746, 315.0], [149.060104, 183.0], [149.095398, 402.0], [151.113007, 232.0], [153.0905, 243.0], [161.095901, 301.0], [163.111099, 354.0], [165.0905, 323.0], [177.091995, 209.0], [177.125305, 289.0], [178.247696, 340.0], [179.105606, 364.0], [179.140594, 227.0], [187.109604, 311.0], [193.121796, 195.0], [205.120697, 807.0], [223.131104, 567.0], [249.109406, 186.0], [267.122009, 541.0], [311.107086, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 72.0233 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:3785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347153", "EXTRACTSCAN": "25614", "SCANS": "25614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3910100000-6c4589db4781f1c48f8f"}, "peaks": [[59.011299, 400.0], [61.984402, 200.0], [68.988701, 171.0], [79.9646, 171.0], [85.0317, 200.0], [87.007698, 200.0], [89.020897, 799.0], [95.948997, 200.0], [98.058502, 171.0], [98.954002, 171.0], [100.923698, 171.0], [105.016403, 200.0], [106.021103, 400.0], [113.024002, 999.0], [114.057297, 799.0], [114.574203, 200.0], [115.003304, 200.0], [116.050102, 171.0], [119.036499, 400.0], [127.037102, 171.0], [131.037598, 599.0], [141.021393, 200.0], [142.024597, 200.0], [149.0327, 200.0], [153.020493, 171.0], [158.540405, 171.0], [159.025604, 200.0], [161.050598, 200.0], [165.547501, 171.0], [175.016907, 171.0], [179.053894, 799.0], [179.991699, 171.0], [185.036194, 171.0], [187.022095, 171.0], [205.065399, 171.0], [208.951706, 171.0], [213.0345, 171.0], [218.075104, 171.0], [261.064606, 171.0], [263.979187, 171.0], [294.029907, 171.0], [302.075195, 171.0], [306.020599, 171.0], [348.076691, 200.0], [373.002197, 171.0], [409.079102, 171.0], [419.053802, 171.0], [423.9617, 171.0], [454.117096, 400.0], [454.401611, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 460.3194 Da; putative annotation: N/A; putative formula: C29H48S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347154", "EXTRACTSCAN": "25615", "SCANS": "25615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044v-9536100000-819eea4e813a97c91367"}, "peaks": [[57.033699, 232.0], [59.0126, 417.0], [68.9944, 163.0], [69.033501, 197.0], [71.012703, 485.0], [72.991997, 743.0], [73.028503, 277.0], [83.049004, 221.0], [85.028297, 645.0], [87.007401, 404.0], [95.012703, 233.0], [97.028198, 319.0], [99.007797, 999.0], [99.044098, 242.0], [107.049004, 161.0], [109.028297, 219.0], [111.007301, 166.0], [111.0439, 187.0], [112.9842, 220.0], [113.023598, 689.0], [123.080002, 194.0], [141.018295, 970.0], [159.029205, 174.0], [163.0392, 155.0], [224.392502, 162.0], [245.154404, 214.0], [249.150101, 187.0], [261.149414, 162.0], [273.150787, 254.0], [275.127686, 177.0], [277.144409, 179.0], [289.144501, 579.0], [291.15979, 436.0], [304.131287, 189.0], [305.139191, 279.0], [307.155914, 619.0], [313.178192, 203.0], [321.133301, 243.0], [321.206207, 263.0], [331.191406, 376.0], [333.206696, 212.0], [345.174286, 171.0], [347.184906, 235.0], [349.201385, 280.0], [365.197205, 665.0], [461.29129, 571.0], [462.293915, 167.0], [477.320709, 367.0], [609.346313, 207.0], [653.423584, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 168.0788 Da; putative annotation: N/A; putative formula: C9H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:1831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347155", "EXTRACTSCAN": "25616", "SCANS": "25616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-6922000000-1113c1080768262e4e8b"}, "peaks": [[55.018002, 149.0], [57.033699, 161.0], [59.013, 381.0], [62.491501, 143.0], [68.997398, 157.0], [69.033699, 187.0], [71.012901, 239.0], [72.992203, 402.0], [73.028603, 549.0], [75.007797, 368.0], [81.033699, 153.0], [83.013199, 152.0], [85.028397, 280.0], [87.007698, 200.0], [95.049202, 177.0], [97.028397, 292.0], [99.0438, 290.0], [101.023697, 149.0], [109.028397, 237.0], [109.0644, 169.0], [111.044403, 327.0], [113.023598, 169.0], [113.060402, 228.0], [115.039101, 255.0], [121.0653, 233.0], [125.023804, 145.0], [125.060501, 166.0], [127.039398, 216.0], [135.044495, 297.0], [135.080597, 241.0], [137.060303, 173.0], [137.096497, 150.0], [139.039993, 217.0], [139.0755, 219.0], [141.055206, 172.0], [147.080597, 152.0], [149.096603, 173.0], [151.076202, 261.0], [153.053802, 158.0], [163.076508, 158.0], [165.091705, 307.0], [167.072006, 226.0], [177.091507, 197.0], [193.087006, 175.0], [209.080795, 175.0], [219.625397, 923.0], [269.104187, 200.0], [301.144501, 161.0], [303.138214, 152.0], [345.162598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 325.2242 Da; putative annotation: N/A; putative formula: C18H31NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC08:scan:16290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347156", "EXTRACTSCAN": "25617", "SCANS": "25617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0400900000-612575d55e0c8553c236"}, "peaks": [[101.075203, 85.0], [106.294502, 77.0], [134.060104, 999.0], [277.815491, 77.0], [431.0867, 77.0], [431.287903, 178.0], [431.287903, 697.0], [431.301086, 651.0], [431.304413, 519.0], [434.24649, 108.0], [476.846008, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 376.1866 Da; putative annotation: N/A; putative formula: C18H28N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:9228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347157", "EXTRACTSCAN": "25618", "SCANS": "25618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3441900000-7a4518b1beed7c56cc6e"}, "peaks": [[57.034801, 60.0], [57.041801, 40.0], [59.0158, 266.0], [71.015503, 314.0], [83.013702, 49.0], [99.044998, 27.0], [101.0252, 294.0], [113.022202, 142.0], [119.033501, 58.0], [125.027702, 30.0], [143.030197, 111.0], [161.045807, 321.0], [201.117401, 38.0], [201.132401, 76.0], [217.122604, 78.0], [219.139496, 79.0], [231.141205, 405.0], [245.118301, 459.0], [325.035614, 240.0], [325.050903, 48.0], [411.191193, 648.0], [411.214386, 999.0], [453.210205, 425.0], [555.277222, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylalanine (delta mass: 262.2289 Da; putative annotation: N/A; putative formula: C18H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:6450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347158", "EXTRACTSCAN": "25619", "SCANS": "25619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1901000000-a987426289720137f990"}, "peaks": [[56.541401, 29.0], [58.0284, 45.0], [68.400902, 30.0], [72.007698, 58.0], [78.582497, 34.0], [86.978699, 44.0], [87.112801, 36.0], [92.912498, 35.0], [93.033302, 49.0], [102.955299, 50.0], [107.048698, 146.0], [116.926903, 95.0], [119.048698, 94.0], [146.983597, 34.0], [163.038895, 162.0], [172.125, 34.0], [180.065506, 999.0], [180.081406, 43.0], [181.747803, 42.0], [265.204803, 34.0], [285.579895, 34.0], [290.249115, 43.0], [300.136505, 41.0], [353.207214, 39.0], [378.207397, 41.0], [398.305389, 171.0], [442.294891, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 67.9847 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:12024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347159", "EXTRACTSCAN": "25620", "SCANS": "25620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-8926000000-83c47528679fb35230ce"}, "peaks": [[66.087799, 319.0], [68.331802, 310.0], [72.307899, 302.0], [82.200996, 322.0], [84.881104, 272.0], [89.023399, 628.0], [101.023102, 300.0], [113.0243, 372.0], [118.452698, 285.0], [119.033501, 731.0], [147.357407, 311.0], [160.240601, 340.0], [217.9104, 355.0], [226.171707, 288.0], [304.981812, 999.0], [341.10379, 665.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 198.0311 Da; putative annotation: N/A; putative formula: C4H10N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347160", "EXTRACTSCAN": "25621", "SCANS": "25621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9867000000-6ba305fb3c58c3cc6911"}, "peaks": [[59.014099, 999.0], [71.014198, 513.0], [75.0093, 55.0], [85.030502, 135.0], [89.024803, 946.0], [89.0373, 99.0], [99.009201, 120.0], [101.025101, 500.0], [113.025002, 281.0], [119.0354, 370.0], [142.072006, 57.0], [143.035706, 59.0], [161.047394, 181.0], [175.040298, 185.0], [176.0495, 87.0], [177.044403, 71.0], [179.057907, 141.0], [189.058395, 135.0], [191.072296, 136.0], [193.052902, 388.0], [200.007706, 65.0], [201.019699, 103.0], [215.033203, 220.0], [221.037796, 66.0], [229.0513, 97.0], [235.063599, 333.0], [249.063797, 233.0], [257.043915, 570.0], [265.073486, 374.0], [286.943115, 65.0], [303.055786, 78.0], [304.803894, 290.0], [320.801605, 75.0], [322.814087, 388.0], [338.811005, 311.0], [347.172302, 186.0], [348.791809, 270.0], [375.076294, 102.0], [393.091888, 765.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 406.127 Da; putative annotation: N/A; putative formula: C20H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301331_JF_TARA_TREC_SPE_DOM_007_Z00_PPL_1_Neg:scan:988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347161", "EXTRACTSCAN": "25622", "SCANS": "25622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9720300000-452cb2d71ac1da6832fd"}, "peaks": [[57.033501, 427.0], [59.012901, 582.0], [71.012802, 226.0], [72.992104, 577.0], [73.028503, 419.0], [75.007797, 185.0], [79.956299, 218.0], [80.964302, 383.0], [83.049301, 240.0], [85.028503, 312.0], [87.007698, 472.0], [95.049202, 208.0], [96.959099, 288.0], [97.028702, 177.0], [99.007698, 205.0], [99.044403, 237.0], [107.049698, 162.0], [109.064796, 191.0], [111.007896, 225.0], [111.044197, 263.0], [121.065002, 277.0], [123.044098, 251.0], [125.023499, 257.0], [125.059998, 212.0], [126.904297, 163.0], [135.044205, 172.0], [135.080795, 189.0], [137.060104, 215.0], [139.039398, 186.0], [147.080399, 180.0], [149.059998, 233.0], [151.076004, 186.0], [161.096405, 168.0], [163.076096, 237.0], [173.059906, 185.0], [175.075195, 176.0], [185.096603, 167.0], [199.113098, 183.0], [213.092194, 174.0], [213.128098, 176.0], [215.106995, 170.0], [218.685593, 464.0], [257.118286, 251.0], [257.154694, 220.0], [301.145905, 212.0], [363.145386, 217.0], [451.122711, 255.0], [451.172089, 336.0], [477.144409, 284.0], [495.12561, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304726 Aristolochic acid C (delta mass: 25.9795 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_157NEG:scan:1404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347162", "EXTRACTSCAN": "25623", "SCANS": "25623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-2193000000-5cf8b5da63cb1cd4a82c"}, "peaks": [[58.420898, 91.0], [59.936401, 93.0], [60.020699, 88.0], [61.271099, 98.0], [61.846901, 86.0], [63.047298, 94.0], [77.802597, 83.0], [92.123398, 117.0], [105.044998, 104.0], [130.077103, 106.0], [156.960602, 111.0], [173.474701, 101.0], [221.188095, 110.0], [245.294495, 97.0], [262.017395, 999.0], [263.025208, 789.0], [280.026794, 231.0], [293.043793, 95.0], [294.487915, 102.0], [307.015106, 469.0], [308.023193, 457.0], [352.013214, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 284.1989 Da; putative annotation: Arg-Lys; putative formula: C12H24N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S1_W1:scan:3616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347163", "EXTRACTSCAN": "25624", "SCANS": "25624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-0159300000-8d77f3fcd029ecc1851f"}, "peaks": [[70.028503, 31.0], [78.958397, 33.0], [88.044502, 17.0], [96.967697, 50.0], [101.023697, 19.0], [114.0588, 39.0], [131.084198, 53.0], [145.102798, 195.0], [147.048904, 45.0], [169.097107, 12.0], [173.104706, 30.0], [185.056305, 13.0], [200.177597, 39.0], [203.083298, 132.0], [206.056305, 13.0], [209.103699, 53.0], [215.188004, 312.0], [225.170303, 42.0], [226.158798, 14.0], [227.115707, 14.0], [242.198303, 29.0], [244.167007, 43.0], [259.180695, 305.0], [262.857086, 90.0], [264.116302, 15.0], [269.154205, 15.0], [275.109406, 15.0], [276.841705, 38.0], [284.167389, 31.0], [284.180389, 156.0], [294.8349, 32.0], [294.856598, 87.0], [301.200897, 954.0], [303.135406, 16.0], [312.86261, 33.0], [317.14209, 115.0], [331.200409, 84.0], [343.208405, 308.0], [347.116089, 34.0], [355.174286, 35.0], [365.180695, 35.0], [373.220795, 999.0], [385.219391, 36.0], [403.234985, 102.0], [445.241486, 107.0], [463.110199, 258.0], [463.177704, 79.0], [463.223511, 79.0], [463.251801, 397.0], [463.27829, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-GLUCOSE (delta mass: 166.0266 Da; putative annotation: 5-Hydroxyisovanillic acid; putative formula: C8H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:6114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347164", "EXTRACTSCAN": "25625", "SCANS": "25625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02h9-6900000000-dc8d0424e0d26421d0ea"}, "peaks": [[50.2141, 122.0], [50.405102, 124.0], [51.313202, 120.0], [53.1763, 128.0], [53.900101, 130.0], [59.0005, 146.0], [59.013199, 227.0], [64.892303, 125.0], [65.730698, 123.0], [65.894699, 118.0], [66.400002, 116.0], [71.013298, 397.0], [82.619202, 125.0], [85.029297, 178.0], [89.024101, 201.0], [91.258598, 130.0], [91.912201, 205.0], [91.914703, 189.0], [98.945396, 147.0], [100.739098, 137.0], [101.024399, 204.0], [103.055199, 315.0], [109.284203, 134.0], [110.452599, 168.0], [113.024399, 505.0], [121.065598, 312.0], [125.024597, 147.0], [131.293396, 140.0], [142.623398, 142.0], [168.006302, 293.0], [169.014099, 577.0], [180.567993, 127.0], [183.029602, 999.0], [193.919495, 176.0], [220.714996, 142.0], [279.851898, 140.0], [296.476196, 148.0], [327.072113, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 43.9892 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:2011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347165", "EXTRACTSCAN": "25626", "SCANS": "25626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-3930000000-1f181502ce2a7af1f419"}, "peaks": [[57.0331, 29.0], [59.012402, 71.0], [63.940899, 25.0], [63.9608, 25.0], [65.0019, 27.0], [72.991898, 42.0], [75.0075, 160.0], [79.9561, 162.0], [80.963799, 39.0], [82.841904, 27.0], [85.438301, 27.0], [90.977097, 25.0], [91.017303, 26.0], [93.033401, 59.0], [96.9589, 257.0], [103.054199, 48.0], [103.999802, 23.0], [107.236298, 23.0], [119.012398, 69.0], [119.048698, 124.0], [120.044197, 36.0], [121.028397, 63.0], [147.044006, 999.0], [147.053497, 17.0], [147.0802, 43.0], [148.015396, 47.0], [161.022003, 31.0], [161.060303, 41.0], [163.0392, 62.0], [164.6754, 26.0], [165.056396, 39.0], [176.0103, 32.0], [190.997604, 38.0], [191.0177, 49.0], [191.034103, 504.0], [191.070099, 80.0], [191.106796, 39.0], [206.243805, 25.0], [207.029099, 37.0], [220.037201, 52.0], [229.596802, 28.0], [235.025406, 338.0], [235.062805, 350.0], [235.097107, 42.0], [235.117401, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 44.0994 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_MOCK_12HRS_2_Lipid_028_NEG_23Nov16_Precious_HSS-T3_A924:scan:7521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347166", "EXTRACTSCAN": "25627", "SCANS": "25627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fs-0293000000-884f992d1f5a03c4eda7"}, "peaks": [[100.159897, 110.0], [109.128098, 71.0], [115.149399, 109.0], [135.078506, 64.0], [143.126099, 38.0], [154.232895, 161.0], [163.169098, 130.0], [168.138306, 131.0], [173.1008, 62.0], [189.133301, 73.0], [194.166702, 124.0], [197.208496, 91.0], [200.222198, 71.0], [211.291, 43.0], [221.2341, 171.0], [222.200394, 54.0], [233.190796, 71.0], [235.421295, 94.0], [236.253998, 151.0], [238.225006, 153.0], [241.2285, 91.0], [243.269302, 108.0], [245.191895, 116.0], [247.406403, 35.0], [250.366104, 29.0], [251.505096, 41.0], [252.169403, 121.0], [254.270004, 84.0], [255.200897, 52.0], [263.261688, 58.0], [265.250885, 111.0], [268.390686, 102.0], [275.326813, 39.0], [276.246002, 32.0], [277.229614, 182.0], [278.326385, 280.0], [279.256012, 263.0], [281.257996, 180.0], [282.275085, 48.0], [284.962311, 32.0], [293.223389, 122.0], [295.129089, 999.0], [296.358093, 90.0], [297.285706, 76.0], [306.307709, 64.0], [309.161591, 150.0], [311.388397, 154.0], [312.219513, 247.0], [321.229187, 892.0], [322.257812, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 226.0999 Da; putative annotation: N/A; putative formula: C8H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347167", "EXTRACTSCAN": "25628", "SCANS": "25628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9641000000-49ea9a8e64bc6a86ef30"}, "peaks": [[55.017899, 241.0], [57.033401, 396.0], [59.012901, 997.0], [69.033401, 232.0], [71.012901, 336.0], [72.991997, 854.0], [73.028503, 999.0], [75.007599, 406.0], [81.033501, 340.0], [83.012802, 268.0], [83.049103, 248.0], [85.028297, 355.0], [87.007698, 709.0], [95.049103, 359.0], [97.028297, 414.0], [99.0075, 397.0], [99.043999, 575.0], [101.023102, 297.0], [111.007698, 329.0], [111.044098, 380.0], [113.0233, 378.0], [116.927299, 452.0], [121.065002, 441.0], [123.044197, 363.0], [125.023399, 290.0], [125.059898, 275.0], [127.038902, 261.0], [137.059998, 277.0], [139.039093, 234.0], [151.038696, 233.0], [163.075104, 252.0], [165.054504, 394.0], [187.075699, 265.0], [199.077103, 304.0], [201.091202, 286.0], [213.091995, 259.0], [215.105804, 289.0], [219.123596, 667.0], [219.151001, 667.0], [243.1026, 243.0], [257.118011, 385.0], [259.132202, 254.0], [269.119385, 255.0], [273.112305, 283.0], [283.134308, 256.0], [285.112488, 246.0], [303.1362, 268.0], [327.123199, 244.0], [345.132385, 234.0], [389.127411, 605.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 9.9856 Da; putative annotation: N/A; putative formula: C15H24N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "99.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_49_T10_NEG:scan:5739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347168", "EXTRACTSCAN": "25629", "SCANS": "25629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9000000000-5558c1ea0a368c28e7df"}, "peaks": [[53.002399, 57.0], [53.0028, 53.0], [58.005199, 68.0], [58.0056, 69.0], [59.012001, 53.0], [59.012402, 183.0], [59.012798, 334.0], [59.013302, 465.0], [59.013699, 396.0], [59.014099, 239.0], [59.0145, 92.0], [59.061798, 53.0], [60.9916, 145.0], [60.9921, 261.0], [60.9925, 355.0], [60.993, 291.0], [60.993401, 167.0], [68.997704, 79.0], [68.998199, 75.0], [71.011597, 92.0], [71.012199, 356.0], [71.012703, 686.0], [71.013298, 999.0], [71.013901, 890.0], [71.014503, 545.0], [71.014999, 225.0], [71.015602, 55.0], [72.991898, 69.0], [72.9925, 99.0], [72.993103, 98.0], [72.993698, 67.0], [80.962502, 62.0], [80.963203, 75.0], [80.963898, 62.0], [99.005798, 83.0], [99.006699, 290.0], [99.007698, 501.0], [99.008598, 635.0], [99.009499, 471.0], [99.010498, 261.0], [99.011398, 81.0], [99.018204, 90.0], [99.019096, 132.0], [99.020103, 139.0], [99.021004, 107.0], [99.021896, 59.0], [99.044403, 60.0], [99.045303, 87.0], [99.046204, 85.0], [99.047203, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rubranoside B (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:8782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347169", "EXTRACTSCAN": "25630", "SCANS": "25630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7924800000-a40d02bae7bfdbcd5a98"}, "peaks": [[51.545601, 39.0], [53.019001, 54.0], [58.0588, 46.0], [59.0131, 180.0], [59.638901, 39.0], [60.111698, 46.0], [61.111301, 41.0], [61.668499, 46.0], [70.623199, 46.0], [71.0131, 151.0], [71.511803, 43.0], [71.829803, 43.0], [76.164101, 46.0], [77.762497, 48.0], [89.024101, 203.0], [91.912102, 105.0], [92.261803, 54.0], [98.158401, 48.0], [101.0242, 60.0], [112.985603, 999.0], [120.857101, 55.0], [147.0457, 68.0], [147.896301, 53.0], [159.620102, 55.0], [163.076294, 82.0], [169.014297, 220.0], [209.118393, 58.0], [229.144196, 113.0], [232.921204, 57.0], [235.7686, 51.0], [275.020508, 56.0], [285.412415, 55.0], [313.145203, 145.0], [321.595703, 55.0], [331.15451, 416.0], [332.158691, 121.0], [449.641113, 56.0], [463.197296, 993.0], [464.200897, 290.0], [478.309814, 60.0], [484.338898, 51.0], [506.581085, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 124.0156 Da; putative annotation: N/A; putative formula: C6H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347170", "EXTRACTSCAN": "25631", "SCANS": "25631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kn0-6930000000-e3fde1b3b2fc642bc1a3"}, "peaks": [[55.014301, 856.0], [59.013199, 856.0], [71.011902, 999.0], [73.027397, 856.0], [78.9533, 856.0], [83.049797, 856.0], [87.004601, 999.0], [89.028503, 856.0], [101.023499, 856.0], [101.187401, 856.0], [111.002197, 856.0], [111.210999, 856.0], [113.023499, 856.0], [116.927803, 856.0], [123.002899, 856.0], [141.009094, 856.0], [161.048096, 856.0], [175.101593, 856.0], [190.993607, 856.0], [199.134903, 856.0], [201.029404, 856.0], [213.035507, 856.0], [225.0103, 856.0], [230.988007, 856.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 300.1369 Da; putative annotation: N/A; putative formula: C11H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347171", "EXTRACTSCAN": "25632", "SCANS": "25632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0101-8930010000-c73696900e4400da3049"}, "peaks": [[57.033699, 213.0], [59.013, 533.0], [69.033401, 167.0], [71.013, 251.0], [71.0494, 177.0], [72.992104, 690.0], [73.028503, 847.0], [75.007896, 490.0], [83.0131, 237.0], [83.049004, 246.0], [85.028702, 274.0], [87.007896, 416.0], [97.028801, 408.0], [97.064903, 170.0], [99.007896, 446.0], [99.044296, 294.0], [101.023697, 328.0], [109.028801, 269.0], [109.064903, 257.0], [111.008301, 174.0], [111.044701, 284.0], [112.985001, 325.0], [113.023598, 200.0], [115.039398, 177.0], [116.927696, 230.0], [123.044296, 313.0], [125.023697, 224.0], [125.060303, 224.0], [129.018997, 198.0], [135.044403, 265.0], [137.059799, 337.0], [139.076096, 215.0], [141.054901, 172.0], [147.080399, 185.0], [151.075607, 296.0], [153.055206, 194.0], [163.076508, 200.0], [165.055099, 233.0], [167.070404, 203.0], [179.070694, 178.0], [189.092499, 222.0], [215.071899, 178.0], [218.733307, 999.0], [218.759201, 270.0], [221.083099, 168.0], [259.133301, 176.0], [261.151489, 209.0], [299.129303, 247.0], [303.156586, 304.0], [525.190186, 731.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 204.0443 Da; putative annotation: N/A; putative formula: C12H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No2_EtOH_63_1_741_sub:scan:4588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347172", "EXTRACTSCAN": "25633", "SCANS": "25633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ea-3911000000-23df720ff3cf779eb377"}, "peaks": [[45.030899, 257.0], [98.953201, 348.0], [112.986504, 999.0], [180.983505, 378.0], [181.080002, 356.0], [249.035995, 272.0], [316.136993, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 245.0915 Da; putative annotation: N/A; putative formula: C11H11N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_14_HILICneg:scan:14132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347173", "EXTRACTSCAN": "25634", "SCANS": "25634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5983080000-602a72a51def7a41191e"}, "peaks": [[45.167301, 195.0], [59.014099, 320.0], [89.026001, 218.0], [101.024696, 318.0], [113.024902, 231.0], [123.6166, 181.0], [156.873901, 212.0], [164.974701, 172.0], [211.919403, 180.0], [221.067703, 593.0], [262.095215, 323.0], [383.121094, 422.0], [586.196777, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 482.2018 Da; putative annotation: N/A; putative formula: C22H42O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:1250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347174", "EXTRACTSCAN": "25635", "SCANS": "25635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-9600000000-4e5fa85b5d7879842f7d"}, "peaks": [[55.018002, 56.0], [59.0131, 114.0], [60.4758, 48.0], [69.033997, 76.0], [71.012901, 999.0], [71.020599, 48.0], [73.028801, 127.0], [74.801804, 52.0], [75.007896, 92.0], [75.044197, 62.0], [76.157898, 45.0], [79.018501, 50.0], [81.519402, 46.0], [83.013, 218.0], [84.020897, 151.0], [84.044998, 67.0], [85.028702, 214.0], [89.023598, 99.0], [93.033897, 50.0], [95.012802, 382.0], [99.007698, 387.0], [99.044502, 89.0], [112.015701, 675.0], [113.023804, 285.0], [114.031303, 96.0], [115.039398, 100.0], [115.203903, 54.0], [117.054497, 77.0], [124.015999, 67.0], [125.023598, 74.0], [127.039398, 350.0], [139.039795, 79.0], [141.054596, 63.0], [145.0504, 440.0], [149.060196, 68.0], [167.481796, 44.0], [169.050797, 65.0], [171.066101, 76.0], [179.029404, 54.0], [220.125198, 213.0], [289.077301, 45.0], [511.260315, 62.0], [645.269226, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 310.2444 Da; putative annotation: N/A; putative formula: C18H34N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:5187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347175", "EXTRACTSCAN": "25636", "SCANS": "25636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9431020000-83496ed4cbf9fa348b1e"}, "peaks": [[59.012901, 286.0], [60.268902, 104.0], [62.216499, 127.0], [71.012802, 192.0], [71.038696, 121.0], [73.028397, 197.0], [74.169899, 120.0], [78.917801, 474.0], [78.958099, 637.0], [78.984901, 127.0], [80.832703, 135.0], [80.915802, 481.0], [80.964203, 876.0], [87.007896, 179.0], [94.979698, 232.0], [96.968399, 150.0], [101.0597, 222.0], [103.074097, 167.0], [105.409103, 120.0], [114.026497, 128.0], [126.904099, 494.0], [146.714005, 124.0], [152.985397, 253.0], [164.985703, 332.0], [174.570801, 110.0], [184.880997, 117.0], [188.932205, 110.0], [206.995804, 131.0], [211.018295, 400.0], [225.007507, 612.0], [263.13031, 137.0], [283.460907, 129.0], [299.044098, 126.0], [321.422211, 128.0], [372.661102, 113.0], [373.635986, 115.0], [388.856293, 118.0], [399.736115, 125.0], [432.094086, 114.0], [476.803589, 125.0], [490.137787, 119.0], [553.269714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 764.3172 Da; putative annotation: N/A; putative formula: C34H52N8O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.353000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347176", "EXTRACTSCAN": "25637", "SCANS": "25637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-2956000000-2fe5a76d4b7e9251a59a"}, "peaks": [[71.012802, 114.0], [71.013397, 166.0], [71.014, 148.0], [72.9925, 105.0], [72.993103, 106.0], [85.028297, 172.0], [85.029099, 265.0], [85.0298, 262.0], [85.030602, 168.0], [113.0215, 187.0], [113.022697, 393.0], [113.023804, 614.0], [113.025002, 624.0], [113.0261, 406.0], [113.027199, 199.0], [175.019501, 96.0], [175.021698, 193.0], [175.023895, 295.0], [175.026093, 286.0], [175.028305, 182.0], [184.109604, 183.0], [184.111893, 287.0], [184.114304, 292.0], [184.116699, 190.0], [184.119003, 94.0], [193.033401, 122.0], [193.035904, 142.0], [193.038498, 101.0], [198.090607, 125.0], [198.093201, 144.0], [198.095901, 101.0], [213.114594, 105.0], [213.117493, 106.0], [228.133408, 186.0], [228.136597, 314.0], [228.139893, 389.0], [228.143204, 289.0], [228.146393, 165.0], [258.141815, 194.0], [258.145813, 340.0], [258.149689, 454.0], [258.153595, 365.0], [258.157501, 216.0], [302.127106, 273.0], [302.131989, 597.0], [302.137085, 946.0], [302.141998, 999.0], [302.147003, 666.0], [302.152008, 339.0], [302.157013, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 749.2848 Da; putative annotation: N/A; putative formula: C54H40NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.367000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_2:scan:888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347177", "EXTRACTSCAN": "25638", "SCANS": "25638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3920000001-1d18d0fb794c36e075f7"}, "peaks": [[71.012497, 125.0], [72.053497, 77.0], [80.540001, 92.0], [83.012604, 109.0], [89.023399, 931.0], [96.959198, 133.0], [99.079102, 86.0], [100.039299, 999.0], [101.023499, 463.0], [112.039497, 256.0], [115.919998, 84.0], [119.034103, 202.0], [126.054703, 96.0], [126.064903, 87.0], [129.962799, 91.0], [136.039001, 146.0], [141.5392, 82.0], [142.050201, 169.0], [154.050201, 801.0], [160.8246, 83.0], [166.050598, 220.0], [175.060501, 126.0], [184.060699, 459.0], [199.567093, 86.0], [202.070999, 404.0], [220.674393, 395.0], [256.082092, 354.0], [274.092194, 167.0], [477.174103, 189.0], [491.186707, 175.0], [820.043823, 97.0], [953.871399, 86.0], [969.374817, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 126.0681 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B2:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347178", "EXTRACTSCAN": "25639", "SCANS": "25639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9460000000-67da99be134869df0fce"}, "peaks": [[54.433998, 115.0], [55.6731, 104.0], [59.013199, 802.0], [71.049301, 158.0], [73.028801, 212.0], [83.381203, 145.0], [85.029099, 249.0], [87.008598, 135.0], [87.0448, 225.0], [87.086998, 145.0], [99.008698, 194.0], [107.009903, 129.0], [115.040199, 609.0], [154.983994, 211.0], [197.118805, 397.0], [214.560699, 169.0], [215.128799, 201.0], [241.108902, 411.0], [259.118195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 58.0425 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:C18_RH2O_NEG_3:scan:2360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347179", "EXTRACTSCAN": "25640", "SCANS": "25640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7i-9120020000-b9c7d18c6477ae47889c"}, "peaks": [[57.033298, 803.0], [59.012798, 958.0], [65.305801, 649.0], [76.6325, 595.0], [83.048897, 756.0], [128.079605, 615.0], [224.453903, 878.0], [533.250793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 144.0475 Da; putative annotation: N/A; putative formula: C4H8N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:14040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347180", "EXTRACTSCAN": "25641", "SCANS": "25641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gxt-3910005000-babf53e6a57233edb70c"}, "peaks": [[59.014301, 205.0], [89.025002, 407.0], [101.025398, 277.0], [111.020302, 302.0], [151.682999, 165.0], [161.045197, 215.0], [179.056107, 753.0], [254.078293, 216.0], [647.205383, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 182.0725 Da; putative annotation: N/A; putative formula: C7H11N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-rf:scan:1385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347181", "EXTRACTSCAN": "25642", "SCANS": "25642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5889000000-a9f2e533629bc4c58147"}, "peaks": [[59.008701, 212.0], [61.985001, 469.0], [81.032501, 161.0], [84.040604, 106.0], [85.0252, 161.0], [87.044403, 106.0], [89.0196, 838.0], [93.0299, 106.0], [99.045097, 106.0], [100.001297, 106.0], [105.071503, 161.0], [110.056099, 106.0], [123.038498, 419.0], [135.040802, 106.0], [137.029099, 212.0], [147.045395, 161.0], [149.054703, 646.0], [153.020203, 161.0], [159.039597, 212.0], [160.031906, 161.0], [163.0345, 212.0], [165.039703, 161.0], [171.047897, 500.0], [175.070908, 161.0], [191.066696, 161.0], [201.134506, 106.0], [213.059906, 348.0], [214.054001, 106.0], [215.103897, 106.0], [221.156403, 161.0], [227.0345, 106.0], [228.056305, 106.0], [229.091095, 161.0], [231.075806, 106.0], [239.108795, 106.0], [241.064301, 752.0], [243.071594, 106.0], [245.100403, 106.0], [255.079102, 212.0], [258.920502, 610.0], [269.084015, 161.0], [283.094086, 161.0], [285.102814, 161.0], [287.099701, 161.0], [301.106689, 550.0], [313.105286, 348.0], [313.247009, 323.0], [330.969788, 999.0], [331.113007, 994.0], [331.240814, 848.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 206.0551 Da; putative annotation: N/A; putative formula: C7H6N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:1489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347182", "EXTRACTSCAN": "25643", "SCANS": "25643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-3491101100-44eb03065e709e440da2"}, "peaks": [[71.012901, 337.0], [73.029099, 210.0], [83.011597, 122.0], [87.0065, 157.0], [89.024803, 337.0], [89.087997, 145.0], [89.254898, 97.0], [89.338402, 117.0], [101.025002, 145.0], [113.024597, 187.0], [119.032303, 152.0], [149.025101, 217.0], [149.062195, 290.0], [164.198807, 105.0], [179.056702, 422.0], [179.441299, 110.0], [180.063004, 165.0], [190.031906, 100.0], [202.019196, 120.0], [205.048706, 105.0], [207.740799, 170.0], [223.061203, 999.0], [224.069305, 150.0], [224.5858, 125.0], [227.055893, 102.0], [248.069794, 190.0], [251.076401, 160.0], [263.070587, 110.0], [265.071198, 380.0], [279.111298, 197.0], [281.089508, 172.0], [294.135895, 942.0], [295.139313, 172.0], [295.255005, 145.0], [305.160614, 285.0], [318.141907, 107.0], [325.250305, 197.0], [355.103394, 205.0], [396.174408, 125.0], [407.121796, 215.0], [415.12561, 100.0], [449.136108, 110.0], [485.150513, 120.0], [607.211609, 102.0], [649.202271, 125.0], [663.288208, 227.0], [664.308899, 105.0], [669.107483, 125.0], [671.268616, 102.0], [709.225403, 744.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332551 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 265.0967 Da; putative annotation: N/A; putative formula: C14H11N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:2457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347183", "EXTRACTSCAN": "25644", "SCANS": "25644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1940000000-5b4e268fb0f2f49223d1"}, "peaks": [[61.865601, 41.0], [80.963303, 119.0], [83.7136, 41.0], [92.659203, 57.0], [108.044403, 280.0], [115.039398, 38.0], [122.059998, 46.0], [147.199997, 36.0], [162.055603, 533.0], [164.071793, 999.0], [208.061295, 918.0], [300.756714, 43.0], [395.893707, 53.0], [447.174103, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 230.1676 Da; putative annotation: N/A; putative formula: C9H22N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_102:scan:3438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347184", "EXTRACTSCAN": "25645", "SCANS": "25645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9401000000-2c1a8a1910803e7f3dd6"}, "peaks": [[57.033699, 855.0], [59.012798, 999.0], [71.013496, 183.0], [71.049599, 224.0], [72.992599, 302.0], [73.028503, 735.0], [83.0494, 230.0], [85.028801, 318.0], [85.065002, 168.0], [87.008003, 378.0], [87.043999, 299.0], [93.7248, 191.0], [95.049004, 307.0], [97.028397, 298.0], [97.065399, 291.0], [99.044403, 212.0], [101.023697, 234.0], [109.064903, 182.0], [111.044098, 235.0], [113.058701, 264.0], [121.067001, 165.0], [123.045403, 186.0], [123.080399, 187.0], [125.059402, 352.0], [126.9049, 170.0], [133.929199, 167.0], [135.080597, 284.0], [137.061798, 236.0], [137.094894, 269.0], [229.160004, 217.0], [301.182495, 215.0], [315.194397, 190.0], [377.191711, 276.0], [421.18811, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 485.2995 Da; putative annotation: N/A; putative formula: C26H47NO3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "696.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G10:scan:1768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347185", "EXTRACTSCAN": "25646", "SCANS": "25646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-8934100000-67fa8a1ca403a9ddc3a7"}, "peaks": [[57.304798, 230.0], [59.0131, 408.0], [71.013199, 358.0], [87.885696, 230.0], [87.913498, 263.0], [89.0242, 608.0], [101.0242, 651.0], [113.024803, 336.0], [113.292999, 245.0], [123.182503, 244.0], [142.441895, 272.0], [167.092697, 289.0], [193.080795, 271.0], [255.233398, 999.0], [302.135712, 269.0], [370.699585, 344.0], [397.13501, 581.0], [402.661102, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 624.1851 Da; putative annotation: N/A; putative formula: C35H33N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:831_SFG-WM_n:scan:3674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347186", "EXTRACTSCAN": "25647", "SCANS": "25647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8c-0193000000-2e73af71190ec6e6f034"}, "peaks": [[78.958, 117.0], [88.1576, 17.0], [96.968697, 56.0], [100.027199, 19.0], [152.994797, 271.0], [205.193604, 27.0], [223.000504, 203.0], [241.011398, 828.0], [259.022186, 77.0], [259.242493, 81.0], [281.247986, 999.0], [297.037598, 101.0], [303.232391, 815.0], [305.018585, 25.0], [305.052704, 35.0], [315.047913, 55.0], [417.23999, 222.0], [439.227386, 20.0], [579.295288, 131.0], [597.305908, 40.0], [601.279175, 31.0], [883.52771, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 628.2905 Da; putative annotation: N/A; putative formula: C36H44N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-B-CC:scan:7952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347187", "EXTRACTSCAN": "25648", "SCANS": "25648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g3-8940000000-7f408a856713ef65f8be"}, "peaks": [[61.8484, 110.0], [68.656898, 84.0], [71.012001, 135.0], [72.991501, 265.0], [75.007103, 161.0], [85.027802, 545.0], [88.092796, 91.0], [92.105797, 201.0], [92.112, 305.0], [101.119598, 100.0], [113.023201, 999.0], [116.620499, 96.0], [138.251007, 99.0], [139.162003, 101.0], [175.023895, 252.0], [191.019196, 145.0], [193.034607, 226.0], [200.047806, 112.0], [209.029907, 629.0], [255.102997, 112.0], [299.771912, 110.0], [339.721985, 110.0], [514.976013, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 347.2559 Da; putative annotation: N/A; putative formula: C20H33N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_75RM_BESC-866-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run803:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347188", "EXTRACTSCAN": "25649", "SCANS": "25649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0020190000-d2a07e749cb220161732"}, "peaks": [[173.499603, 111.0], [202.078796, 649.0], [489.322906, 348.0], [505.347809, 999.0], [507.333496, 862.0], [533.312988, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 837.6653 Da; putative annotation: N/A; putative formula: C42H79N17O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1016.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347189", "EXTRACTSCAN": "25650", "SCANS": "25650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nms-3913001100-4813cb0164d97db6c40e"}, "peaks": [[89.023201, 999.0], [101.023399, 994.0], [113.023399, 959.0], [124.892197, 281.0], [143.0336, 386.0], [161.046402, 341.0], [216.745193, 289.0], [283.739502, 291.0], [305.017609, 450.0], [305.053497, 570.0], [420.294586, 308.0], [547.222595, 297.0], [646.625488, 335.0], [748.975586, 376.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 40.1186 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083534:OMICS_MHAE002_MOCK_48HRS_1_Lipid_028_NEG_26Jun17_Polaroid_HSST-T3-A923:scan:3529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347190", "EXTRACTSCAN": "25651", "SCANS": "25651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adj-0249000000-c6fc889335be414a3468"}, "peaks": [[149.034103, 529.0], [158.145996, 130.0], [253.238007, 177.0], [272.147797, 136.0], [273.31311, 140.0], [281.092987, 296.0], [285.204407, 138.0], [293.237091, 363.0], [309.162109, 999.0], [322.250702, 258.0], [323.071289, 190.0], [327.174194, 206.0], [329.408508, 499.0], [351.319, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 310.1782 Da; putative annotation: N/A; putative formula: C17H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347191", "EXTRACTSCAN": "25652", "SCANS": "25652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dv-9613000000-54588a2c4fcea503a6de"}, "peaks": [[57.033501, 168.0], [59.012798, 279.0], [61.162399, 90.0], [68.994598, 320.0], [69.033401, 196.0], [71.012703, 211.0], [71.049301, 131.0], [72.991997, 185.0], [73.028297, 217.0], [75.0075, 125.0], [81.0336, 98.0], [83.049004, 190.0], [85.028297, 504.0], [87.007599, 613.0], [87.044197, 151.0], [95.012703, 136.0], [95.048897, 145.0], [96.959297, 138.0], [97.028503, 214.0], [97.0644, 113.0], [99.007698, 976.0], [99.0439, 202.0], [101.023201, 239.0], [101.059998, 116.0], [109.064903, 206.0], [111.007797, 158.0], [112.984398, 597.0], [113.023499, 514.0], [117.018402, 145.0], [123.007401, 119.0], [123.044296, 151.0], [123.0802, 152.0], [131.033997, 138.0], [141.018494, 999.0], [141.054504, 118.0], [153.018494, 119.0], [159.028793, 368.0], [220.132904, 353.0], [229.123001, 129.0], [265.181, 114.0], [270.374207, 106.0], [309.171204, 333.0], [313.106598, 527.0], [325.105408, 129.0], [327.181885, 752.0], [328.185791, 223.0], [369.191193, 124.0], [403.790009, 101.0], [421.187012, 98.0], [459.337097, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 54.0811 Da; putative annotation: N/A; putative formula: C5H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_54_EMR_04_32_GS_Hilic_neg-EMR_04_32_GS:scan:381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347192", "EXTRACTSCAN": "25653", "SCANS": "25653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-1900000000-f6e69355184d677b3f5c"}, "peaks": [[41.004101, 46.0], [43.020199, 12.0], [57.034199, 41.0], [59.016701, 28.0], [85.064796, 50.0], [87.047798, 17.0], [89.0233, 17.0], [95.054398, 71.0], [97.062302, 107.0], [97.069504, 54.0], [113.098, 77.0], [115.039703, 233.0], [123.078102, 171.0], [125.059402, 81.0], [125.094902, 999.0], [141.127106, 578.0], [143.102997, 119.0], [169.0867, 189.0], [187.096497, 829.0], [187.122498, 50.0], [187.131607, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 61.9463 Da; putative annotation: N/A; putative formula: H-2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_delta_20_metabolomics_neg:scan:426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347193", "EXTRACTSCAN": "25654", "SCANS": "25654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kvk-9353000000-65a135fa8a25220a5cdf"}, "peaks": [[66.992798, 77.0], [68.8498, 85.0], [78.958, 803.0], [80.964104, 358.0], [82.875, 74.0], [89.650703, 78.0], [96.959198, 218.0], [96.968498, 999.0], [103.287399, 80.0], [114.127098, 85.0], [118.869598, 77.0], [122.974297, 108.0], [125.023399, 208.0], [138.979797, 179.0], [184.985397, 164.0], [188.996002, 158.0], [189.468399, 93.0], [206.995499, 797.0], [217.295105, 795.0], [225.006805, 141.0], [303.297485, 121.0], [304.973999, 886.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1726059 - 30.0 eV (delta mass: 94.0054 Da; putative annotation: N/A; putative formula: C5H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:5822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347194", "EXTRACTSCAN": "25655", "SCANS": "25655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8920000000-d3bd344d17c4ee7c6b75"}, "peaks": [[63.954102, 219.0], [67.240402, 166.0], [67.5224, 179.0], [68.300903, 203.0], [70.191902, 207.0], [70.535004, 173.0], [70.590302, 210.0], [73.028801, 583.0], [73.337097, 173.0], [73.495499, 202.0], [75.008003, 346.0], [75.820999, 202.0], [80.739799, 237.0], [83.013199, 463.0], [84.292801, 193.0], [84.695503, 217.0], [85.0289, 372.0], [87.008301, 230.0], [89.0383, 202.0], [90.699303, 217.0], [97.029198, 225.0], [107.050102, 413.0], [109.029404, 923.0], [111.008698, 568.0], [114.6605, 205.0], [118.996696, 219.0], [120.955101, 216.0], [125.060501, 308.0], [129.018799, 269.0], [149.025101, 237.0], [151.039902, 376.0], [158.341599, 208.0], [159.029602, 999.0], [173.045197, 236.0], [196.751907, 259.0], [200.001801, 281.0], [213.040298, 262.0], [233.896896, 229.0], [247.025101, 728.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 101.011 Da; putative annotation: N/A; putative formula: C3H3NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0292_3:scan:4426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347195", "EXTRACTSCAN": "25656", "SCANS": "25656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-5930000000-3f7f3d71590dd89fe11c"}, "peaks": [[51.111801, 87.0], [52.229698, 101.0], [55.177601, 83.0], [57.033199, 177.0], [59.012501, 132.0], [59.826199, 97.0], [61.1152, 90.0], [71.307404, 85.0], [74.989601, 183.0], [78.867203, 95.0], [85.028, 131.0], [87.007401, 999.0], [90.932098, 90.0], [96.958801, 216.0], [99.086197, 103.0], [99.233597, 97.0], [101.023102, 107.0], [110.119598, 95.0], [111.007301, 154.0], [118.049599, 946.0], [129.018005, 690.0], [136.075394, 147.0], [139.567596, 94.0], [144.080597, 256.0], [147.028503, 556.0], [149.059402, 120.0], [151.645493, 91.0], [164.070297, 333.0], [174.091507, 122.0], [180.065094, 311.0], [180.853195, 95.0], [191.019196, 487.0], [206.081802, 446.0], [212.369202, 211.0], [212.380997, 167.0], [214.8423, 92.0], [253.899002, 108.0], [265.148102, 617.0], [266.150513, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 35.9461 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D98_NEG:scan:1713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347196", "EXTRACTSCAN": "25657", "SCANS": "25657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6920000000-9fc333e867113c5316ad"}, "peaks": [[50.952499, 27.0], [57.5098, 29.0], [63.046299, 28.0], [64.5037, 28.0], [66.158096, 30.0], [69.018501, 28.0], [71.013496, 768.0], [82.901604, 37.0], [85.028801, 98.0], [87.008102, 41.0], [89.024002, 697.0], [95.0131, 40.0], [100.487396, 29.0], [101.024101, 212.0], [107.049896, 219.0], [113.024002, 385.0], [119.605904, 31.0], [122.412697, 31.0], [130.963898, 37.0], [131.034195, 53.0], [135.044693, 999.0], [136.559692, 31.0], [143.034302, 86.0], [146.455994, 30.0], [148.766495, 38.0], [148.776398, 42.0], [148.794693, 64.0], [148.803696, 57.0], [148.813705, 35.0], [161.044998, 81.0], [168.173798, 30.0], [173.463303, 41.0], [179.055496, 218.0], [211.6064, 30.0], [213.888596, 31.0], [215.001404, 304.0], [215.032303, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cinchonine (delta mass: 45.9638 Da; putative annotation: N/A; putative formula: H-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-2_neg:scan:2464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347197", "EXTRACTSCAN": "25658", "SCANS": "25658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6291000000-2081cf88238e5b4c6981"}, "peaks": [[78.961998, 646.0], [96.970001, 477.0], [130.086502, 230.0], [187.104401, 166.0], [241.015503, 188.0], [251.097107, 192.0], [251.106506, 64.0], [293.137512, 138.0], [293.157806, 999.0], [338.994202, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 204.0793 Da; putative annotation: N/A; putative formula: C5H12N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N3_neg_1:scan:798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347198", "EXTRACTSCAN": "25659", "SCANS": "25659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9522000000-49960f72a44e6dd863be"}, "peaks": [[52.791199, 252.0], [55.879601, 233.0], [57.847599, 216.0], [59.012798, 508.0], [71.012802, 250.0], [72.801804, 217.0], [73.028397, 255.0], [73.276199, 217.0], [80.9161, 275.0], [82.876801, 236.0], [83.012802, 261.0], [85.028702, 441.0], [86.000099, 506.0], [87.007896, 428.0], [97.028397, 290.0], [99.007797, 546.0], [99.043999, 440.0], [101.023804, 246.0], [113.023903, 379.0], [115.039001, 403.0], [123.044197, 428.0], [125.023697, 238.0], [125.060303, 297.0], [137.060394, 262.0], [139.039307, 372.0], [141.514008, 226.0], [151.075806, 318.0], [177.092804, 289.0], [220.2556, 999.0], [221.080902, 272.0], [303.174286, 248.0], [351.145508, 470.0], [397.1026, 307.0], [397.153412, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 176.0703 Da; putative annotation: N/A; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep2:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347199", "EXTRACTSCAN": "25660", "SCANS": "25660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hk9-9824002000-d87bb75e0dd99130d346"}, "peaks": [[57.9034, 250.0], [59.013, 381.0], [60.849998, 256.0], [71.012802, 456.0], [77.371902, 319.0], [78.958, 481.0], [89.023804, 511.0], [96.959099, 704.0], [98.305397, 245.0], [98.719498, 290.0], [101.023598, 598.0], [108.059898, 300.0], [112.0242, 254.0], [113.023697, 821.0], [128.699997, 294.0], [143.034195, 273.0], [146.579803, 274.0], [179.055099, 364.0], [193.070908, 444.0], [219.238907, 999.0], [229.496796, 277.0], [303.353485, 395.0], [303.373413, 844.0], [355.124512, 536.0], [467.686493, 262.0], [604.170105, 260.0], [679.233582, 969.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 143.039 Da; putative annotation: N/A; putative formula: C2H5N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:6410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347200", "EXTRACTSCAN": "25661", "SCANS": "25661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-3596000000-500485c3475a4438166e"}, "peaks": [[71.016998, 416.0], [89.0243, 786.0], [101.024696, 558.0], [160.039993, 585.0], [160.0513, 312.0], [179.035904, 330.0], [202.050903, 702.0], [235.222595, 284.0], [261.200195, 499.0], [262.077606, 999.0], [263.078888, 300.0], [305.182495, 539.0], [305.197113, 323.0], [322.09201, 443.0], [322.167694, 775.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 234.1099 Da; putative annotation: N/A; putative formula: C10H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T2-3-E130_IR002_144:scan:2990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347201", "EXTRACTSCAN": "25662", "SCANS": "25662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9532000000-e7d553ad4936db68dc25"}, "peaks": [[54.193199, 60.0], [56.5606, 56.0], [59.012199, 575.0], [71.012199, 999.0], [73.027702, 290.0], [84.827698, 78.0], [85.028, 363.0], [89.022697, 156.0], [92.805603, 69.0], [98.620903, 64.0], [101.022797, 867.0], [113.022903, 341.0], [117.634804, 69.0], [119.952202, 71.0], [121.480301, 64.0], [135.774597, 67.0], [161.044205, 154.0], [167.205399, 67.0], [173.478806, 61.0], [251.113495, 843.0], [297.269104, 82.0], [383.156189, 831.0], [406.777191, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 158.0211 Da; putative annotation: D-GLUCURONOLACTONE; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1005:scan:5184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347202", "EXTRACTSCAN": "25663", "SCANS": "25663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-6dcb3bf41780a8ee249f"}, "peaks": [[57.034, 37.0], [60.775101, 27.0], [63.750401, 24.0], [69.034103, 38.0], [71.013298, 234.0], [72.124901, 28.0], [73.029099, 57.0], [84.328003, 29.0], [85.029099, 320.0], [87.008499, 999.0], [87.819199, 27.0], [95.013496, 58.0], [97.029198, 216.0], [101.798103, 30.0], [103.040001, 82.0], [104.915199, 28.0], [113.024101, 49.0], [115.0037, 128.0], [141.018402, 35.0], [156.754196, 37.0], [157.013794, 46.0], [175.024796, 513.0], [217.035202, 203.0], [234.761307, 30.0], [303.073303, 68.0], [305.566986, 35.0], [321.082886, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 164.0681 Da; putative annotation: Massbank:RP022913 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E3_NEG:scan:398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347203", "EXTRACTSCAN": "25664", "SCANS": "25664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r99-9512000000-ce7e129dfd9f4c789a41"}, "peaks": [[51.599098, 111.0], [59.0126, 999.0], [70.432198, 365.0], [71.012497, 376.0], [71.707497, 126.0], [85.028, 288.0], [89.023102, 258.0], [95.956299, 108.0], [101.023102, 480.0], [103.038498, 144.0], [142.049896, 150.0], [163.059998, 645.0], [168.529602, 117.0], [230.680801, 119.0], [270.555908, 107.0], [274.510986, 129.0], [294.282715, 129.0], [327.129913, 639.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 342.1463 Da; putative annotation: 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one; putative formula: C20H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E7:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347204", "EXTRACTSCAN": "25665", "SCANS": "25665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9424100000-337a6471322aa5c8ce71"}, "peaks": [[56.7155, 50.0], [59.013199, 388.0], [61.184799, 52.0], [62.290199, 52.0], [71.013199, 294.0], [72.254799, 57.0], [73.028603, 57.0], [75.008003, 92.0], [79.637703, 64.0], [80.007599, 55.0], [85.0075, 161.0], [85.028999, 77.0], [87.536903, 62.0], [89.0242, 320.0], [91.796097, 65.0], [92.556801, 63.0], [99.045197, 73.0], [101.024002, 64.0], [101.201599, 60.0], [106.6436, 59.0], [116.2183, 67.0], [121.698502, 62.0], [131.035797, 69.0], [138.032104, 111.0], [139.039703, 105.0], [142.794296, 87.0], [153.055603, 150.0], [190.065506, 73.0], [194.154999, 70.0], [203.071304, 79.0], [205.087097, 112.0], [208.0746, 179.0], [233.081207, 72.0], [269.108887, 70.0], [290.987, 76.0], [359.150604, 999.0], [401.160309, 102.0], [404.148193, 121.0], [419.171112, 207.0], [551.208191, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 252.1016 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347205", "EXTRACTSCAN": "25666", "SCANS": "25666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3790000000-d41a98596420d8c0f82d"}, "peaks": [[59.0126, 137.0], [66.545502, 27.0], [67.892601, 133.0], [71.012604, 167.0], [76.6567, 28.0], [85.028198, 44.0], [89.0233, 160.0], [95.012703, 61.0], [101.023399, 212.0], [106.100601, 28.0], [112.984497, 261.0], [113.023399, 538.0], [119.033897, 230.0], [143.033798, 37.0], [161.044601, 185.0], [180.283203, 28.0], [219.261002, 27.0], [235.097, 63.0], [236.070297, 60.0], [237.076996, 999.0], [251.092102, 217.0], [279.088196, 367.0], [291.09021, 37.0], [309.096893, 33.0], [399.204193, 56.0], [445.210297, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 386.1125 Da; putative annotation: N/A; putative formula: C20H14N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_96_Top10_posneg:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347206", "EXTRACTSCAN": "25667", "SCANS": "25667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-2900000000-ef607276f6e0c0bde333"}, "peaks": [[71.013199, 176.0], [71.013496, 262.0], [71.013802, 244.0], [71.014099, 151.0], [75.008598, 121.0], [85.0289, 231.0], [85.029297, 365.0], [85.029701, 386.0], [85.030098, 257.0], [85.030403, 129.0], [87.008904, 121.0], [94.029503, 150.0], [94.029999, 173.0], [94.030403, 123.0], [95.013496, 115.0], [95.014, 144.0], [99.008202, 137.0], [99.008698, 202.0], [99.009201, 185.0], [113.023003, 277.0], [113.023598, 602.0], [113.0242, 953.0], [113.024696, 999.0], [113.025299, 663.0], [113.025902, 335.0], [122.023102, 134.0], [122.023697, 333.0], [122.024399, 549.0], [122.025002, 631.0], [122.025597, 445.0], [122.026299, 241.0], [165.041107, 331.0], [165.042099, 606.0], [165.043106, 848.0], [165.044098, 722.0], [165.045105, 439.0], [165.046097, 179.0], [175.023697, 162.0], [175.024796, 229.0], [175.025894, 198.0], [175.026993, 121.0], [180.064407, 168.0], [180.065598, 300.0], [180.066696, 407.0], [180.067902, 332.0], [180.069, 198.0], [356.094513, 117.0], [356.097687, 186.0], [356.100891, 195.0], [356.104095, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ETHANOL (delta mass: 156.0884 Da; putative annotation: N/A; putative formula: C3H8N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_M10_S1_W1:scan:1645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347207", "EXTRACTSCAN": "25668", "SCANS": "25668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0903000000-2d062aece17bbded0724"}, "peaks": [[116.0756, 361.0], [130.086197, 574.0], [142.071198, 999.0], [143.119202, 201.0], [316.163605, 894.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 220.1103 Da; putative annotation: N/A; putative formula: C13H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347208", "EXTRACTSCAN": "25669", "SCANS": "25669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7930200000-001c1c5966bbba14c30a"}, "peaks": [[57.033901, 298.0], [59.013, 758.0], [71.012802, 298.0], [72.992104, 732.0], [73.028198, 909.0], [75.007797, 390.0], [83.049202, 240.0], [85.028603, 491.0], [87.007797, 574.0], [95.048897, 355.0], [97.028503, 450.0], [99.007599, 267.0], [99.0439, 259.0], [101.023697, 255.0], [107.049004, 241.0], [109.028702, 230.0], [111.008301, 219.0], [111.0439, 424.0], [113.023804, 325.0], [115.0392, 330.0], [121.064903, 242.0], [123.044296, 312.0], [125.059799, 339.0], [135.044907, 231.0], [135.080505, 276.0], [137.060196, 386.0], [149.059799, 224.0], [149.095993, 222.0], [151.075897, 262.0], [153.054901, 210.0], [161.0961, 215.0], [163.0755, 250.0], [165.090897, 211.0], [177.091599, 330.0], [179.071304, 293.0], [187.112503, 257.0], [189.091904, 296.0], [191.070099, 228.0], [191.107101, 245.0], [203.107697, 314.0], [205.086807, 227.0], [215.107803, 335.0], [219.102203, 257.0], [219.384201, 912.0], [219.410202, 376.0], [245.118698, 209.0], [349.166809, 228.0], [367.137207, 319.0], [411.127197, 999.0], [411.179199, 807.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.alpha.'-Trehalose 6-phosphate (delta mass: 478.4247 Da; putative annotation: N/A; putative formula: C28H54N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S087:scan:1726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347209", "EXTRACTSCAN": "25670", "SCANS": "25670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0091310050-f2cdaaec5a70af287ef7"}, "peaks": [[162.981201, 31.0], [180.991806, 44.0], [199.002396, 30.0], [204.987305, 55.0], [223.001297, 242.0], [224.009094, 28.0], [241.010895, 999.0], [242.016602, 62.0], [259.022186, 60.0], [260.028198, 19.0], [283.040588, 45.0], [300.04599, 183.0], [301.047302, 21.0], [358.926605, 23.0], [396.121399, 24.0], [403.062012, 219.0], [404.058014, 18.0], [483.029114, 334.0], [484.038208, 46.0], [520.989624, 78.0], [538.996521, 35.0], [542.064209, 122.0], [542.0849, 21.0], [580.026611, 68.0], [645.086182, 64.0], [646.09552, 45.0], [683.041321, 47.0], [725.051575, 56.0], [726.050293, 24.0], [747.037415, 25.0], [806.084229, 34.0], [811.404785, 42.0], [835.585571, 90.0], [835.617371, 155.0], [836.06958, 26.0], [836.099976, 107.0], [836.615295, 26.0], [841.077271, 26.0], [846.57782, 26.0], [853.03772, 35.0], [854.588074, 78.0], [855.044312, 35.0], [855.576599, 61.0], [857.10083, 26.0], [857.555786, 26.0], [879.411804, 18.0], [879.439087, 27.0], [887.101685, 58.0], [888.128723, 27.0], [892.739014, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 366.2044 Da; putative annotation: N/A; putative formula: C20H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:10561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347210", "EXTRACTSCAN": "25671", "SCANS": "25671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-8900000000-84de5afbe2fbaf71129c"}, "peaks": [[52.811699, 76.0], [59.013302, 700.0], [60.0881, 88.0], [60.520802, 83.0], [69.305, 81.0], [71.013397, 651.0], [73.029099, 118.0], [74.6856, 93.0], [85.137398, 105.0], [85.702797, 99.0], [89.0242, 999.0], [91.914101, 103.0], [99.008797, 113.0], [101.0243, 603.0], [102.548401, 95.0], [113.024597, 291.0], [119.034897, 232.0], [120.966797, 91.0], [125.024399, 184.0], [127.8405, 104.0], [131.035004, 724.0], [143.035004, 111.0], [149.045593, 349.0], [161.045807, 178.0], [169.014404, 192.0], [191.056305, 398.0], [301.000305, 169.0], [446.353302, 120.0], [500.915009, 109.0], [561.306091, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 591.557 Da; putative annotation: N/A; putative formula: C34H69N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.613000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_CSHneg_Sa_13:scan:4105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347211", "EXTRACTSCAN": "25672", "SCANS": "25672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-6910042400-d65f960390ab82aaef73"}, "peaks": [[71.012299, 618.0], [85.027901, 67.0], [89.022797, 664.0], [95.011597, 33.0], [101.022903, 596.0], [107.242401, 32.0], [113.022598, 344.0], [119.033401, 412.0], [143.033401, 63.0], [176.194199, 28.0], [179.054596, 154.0], [182.598801, 27.0], [199.434494, 31.0], [199.453201, 114.0], [280.263885, 104.0], [281.283813, 247.0], [309.280396, 33.0], [327.290497, 60.0], [505.351105, 28.0], [590.55072, 857.0], [600.822571, 35.0], [608.562988, 484.0], [770.612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 246.0892 Da; putative annotation: N/A; putative formula: C14H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347212", "EXTRACTSCAN": "25673", "SCANS": "25673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7910100000-64ca099fd305ea525306"}, "peaks": [[57.033699, 255.0], [59.012798, 485.0], [69.0336, 215.0], [71.0131, 382.0], [72.992104, 915.0], [73.028503, 973.0], [75.007797, 539.0], [83.013, 261.0], [83.049103, 269.0], [85.028603, 416.0], [87.007797, 752.0], [95.0494, 304.0], [97.028503, 529.0], [99.007896, 394.0], [99.044098, 330.0], [101.023499, 373.0], [109.028702, 264.0], [111.008102, 265.0], [111.044296, 448.0], [113.023804, 402.0], [113.060097, 325.0], [115.039299, 381.0], [121.065002, 227.0], [123.044197, 403.0], [125.023598, 274.0], [125.060097, 319.0], [127.039101, 212.0], [129.0186, 258.0], [133.065002, 232.0], [137.059906, 300.0], [139.039505, 317.0], [149.059998, 297.0], [151.0392, 282.0], [155.034195, 227.0], [163.076401, 324.0], [165.055695, 291.0], [169.050095, 217.0], [173.060699, 213.0], [175.076706, 248.0], [177.055405, 218.0], [179.071503, 287.0], [181.049896, 220.0], [187.076508, 210.0], [195.066406, 285.0], [207.066101, 259.0], [218.893402, 999.0], [245.082199, 217.0], [303.155212, 243.0], [471.152313, 614.0], [471.199585, 644.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 184.0908 Da; putative annotation: N/A; putative formula: C6H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347213", "EXTRACTSCAN": "25674", "SCANS": "25674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-7920010000-79f4eff6649fd61c9b7c"}, "peaks": [[57.0336, 354.0], [59.012798, 512.0], [69.033302, 212.0], [71.012802, 375.0], [72.991997, 539.0], [73.028297, 700.0], [75.0075, 442.0], [78.917999, 183.0], [83.012398, 189.0], [83.049004, 185.0], [85.028603, 462.0], [87.0075, 651.0], [97.028397, 510.0], [99.007401, 225.0], [99.044197, 306.0], [101.023003, 259.0], [107.049301, 188.0], [109.028603, 194.0], [111.043999, 397.0], [112.039803, 174.0], [112.984802, 211.0], [113.023697, 353.0], [115.039001, 186.0], [116.9282, 201.0], [121.064796, 178.0], [123.0438, 269.0], [125.023399, 367.0], [125.059303, 311.0], [127.039101, 341.0], [127.8694, 260.0], [129.019196, 230.0], [135.080795, 221.0], [137.060196, 343.0], [149.060104, 190.0], [151.075394, 261.0], [160.841995, 400.0], [162.838104, 209.0], [163.039902, 179.0], [163.073807, 196.0], [165.055405, 285.0], [173.059494, 199.0], [193.087097, 240.0], [201.091507, 228.0], [218.590607, 999.0], [218.617599, 602.0], [303.130188, 306.0], [303.165802, 247.0], [495.212006, 206.0], [541.026794, 176.0], [541.201599, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 104.0472 Da; putative annotation: N/A; putative formula: C4H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-2-E010_IR002_211:scan:912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347214", "EXTRACTSCAN": "25675", "SCANS": "25675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-9a497552b1e9f11076a7"}, "peaks": [[57.032902, 16.0], [57.973999, 17.0], [59.012199, 245.0], [71.012199, 12.0], [85.028, 20.0], [99.007004, 30.0], [103.038498, 999.0], [129.017899, 205.0], [159.028702, 17.0], [177.039307, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 364.1038 Da; putative annotation: N/A; putative formula: C16H30O-1P2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:4785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347215", "EXTRACTSCAN": "25676", "SCANS": "25676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-0798251000-3eb477b0f73fb94c4c25"}, "peaks": [[71.008598, 38.0], [89.007599, 38.0], [102.025002, 38.0], [103.025398, 77.0], [111.986397, 38.0], [137.027893, 33.0], [143.034393, 77.0], [145.048294, 38.0], [153.003006, 38.0], [161.043304, 498.0], [162.050797, 153.0], [163.050598, 77.0], [164.040894, 38.0], [165.016098, 38.0], [179.059402, 191.0], [180.057495, 77.0], [181.054596, 77.0], [195.018097, 38.0], [201.042007, 38.0], [207.029999, 38.0], [225.034195, 77.0], [237.047104, 38.0], [243.050095, 999.0], [255.065796, 38.0], [263.061798, 38.0], [264.074799, 38.0], [273.063599, 77.0], [285.054901, 393.0], [303.072205, 463.0], [327.078308, 38.0], [341.102997, 77.0], [342.110809, 38.0], [343.117493, 77.0], [345.083099, 115.0], [363.090912, 788.0], [381.106506, 38.0], [387.091614, 38.0], [405.094604, 77.0], [423.110687, 77.0], [447.120605, 38.0], [465.122498, 277.0], [507.136108, 77.0], [525.155884, 191.0], [543.182312, 77.0], [567.14502, 77.0], [585.171692, 602.0], [627.174622, 219.0], [643.194519, 33.0], [645.242004, 38.0], [705.235474, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptan-3-yl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranoside (delta mass: 54.016 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347216", "EXTRACTSCAN": "25677", "SCANS": "25677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-9510104000-4350d99805a47d231888"}, "peaks": [[55.018002, 32.0], [57.033699, 38.0], [58.005199, 14.0], [59.013, 674.0], [59.016102, 20.0], [63.107201, 11.0], [68.368301, 47.0], [71.0131, 420.0], [72.9925, 14.0], [73.028702, 71.0], [75.9188, 12.0], [83.0131, 59.0], [85.028801, 158.0], [87.008102, 30.0], [89.023903, 380.0], [95.013397, 37.0], [97.0289, 31.0], [99.008698, 34.0], [101.018898, 10.0], [101.024002, 429.0], [101.030899, 16.0], [113.0243, 229.0], [113.031799, 19.0], [115.888397, 16.0], [119.034798, 163.0], [125.0243, 56.0], [131.035507, 24.0], [143.034897, 54.0], [150.244797, 12.0], [161.045395, 96.0], [179.056198, 98.0], [183.672302, 15.0], [185.045197, 21.0], [217.837997, 12.0], [221.066696, 135.0], [245.190399, 12.0], [263.078705, 28.0], [275.312988, 17.0], [291.181305, 76.0], [453.174896, 25.0], [453.233795, 328.0], [615.286377, 999.0], [615.372375, 14.0], [615.391174, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gramine (delta mass: 352.233 Da; putative annotation: N/A; putative formula: C15H28N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098381_n:scan:1512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347217", "EXTRACTSCAN": "25678", "SCANS": "25678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901000000-110d1ec56f9b7ed24f26"}, "peaks": [[57.0331, 14.0], [59.012402, 16.0], [83.048599, 17.0], [85.027901, 20.0], [87.043701, 19.0], [99.043701, 20.0], [125.0597, 19.0], [125.095703, 24.0], [127.111603, 133.0], [139.111603, 29.0], [171.102005, 63.0], [173.117401, 999.0], [193.083893, 103.0], [209.080505, 17.0], [233.115799, 48.0], [251.126999, 25.0], [329.23349, 237.0], [329.270813, 15.0], [351.21579, 51.0], [525.344971, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 292.1305 Da; putative annotation: N/A; putative formula: C10H21N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098381_n:scan:920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347218", "EXTRACTSCAN": "25679", "SCANS": "25679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9022030000-803208407df74b422ebf"}, "peaks": [[59.012402, 553.0], [59.1539, 120.0], [70.575401, 130.0], [71.012299, 405.0], [71.93, 133.0], [82.389297, 136.0], [85.027802, 184.0], [89.022903, 401.0], [91.902199, 233.0], [99.409698, 157.0], [113.0233, 202.0], [255.412506, 147.0], [261.789795, 159.0], [291.123688, 275.0], [308.128296, 229.0], [365.929901, 167.0], [367.139801, 317.0], [517.192322, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(2,8-Dihydroxyquinolin-5-yl)ethan-1-one (delta mass: 42.0411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_50_tech2-neg:scan:3051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347219", "EXTRACTSCAN": "25680", "SCANS": "25680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-8ecf7a285b397d55d8ce"}, "peaks": [[153.046097, 10.0], [154.073593, 24.0], [173.082001, 18.0], [199.237305, 32.0], [200.089294, 130.0], [201.076996, 861.0], [202.042297, 999.0], [202.969101, 39.0], [213.206207, 12.0], [216.048004, 24.0], [223.468201, 14.0], [224.978897, 10.0], [226.208298, 25.0], [227.077393, 31.0], [228.240494, 14.0], [230.010406, 26.0], [234.380203, 18.0], [244.088501, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 353.1077 Da; putative annotation: N/A; putative formula: C12H23N3O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "518.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD6-0803-NEG:scan:1399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347220", "EXTRACTSCAN": "25681", "SCANS": "25681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-2913000000-792eed02fdf33a914df0"}, "peaks": [[57.0354, 131.0], [85.032303, 119.0], [87.009399, 260.0], [111.010902, 30.0], [119.038101, 20.0], [129.023697, 358.0], [147.033798, 534.0], [170.054703, 187.0], [191.0242, 999.0], [209.033203, 409.0], [209.043198, 56.0], [308.106598, 941.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 454.1192 Da; putative annotation: N/A; putative formula: C15H26N4O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:7198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347221", "EXTRACTSCAN": "25682", "SCANS": "25682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1910000000-d97c1a36f6dd51d30201"}, "peaks": [[51.406898, 42.0], [59.013401, 53.0], [68.781197, 46.0], [72.992897, 63.0], [75.008301, 51.0], [85.029297, 210.0], [92.063301, 84.0], [99.008904, 53.0], [103.003502, 87.0], [104.580399, 52.0], [112.985397, 185.0], [113.024399, 849.0], [121.319801, 47.0], [128.096802, 53.0], [129.019394, 63.0], [148.209793, 55.0], [159.118103, 158.0], [175.024704, 327.0], [193.035004, 999.0], [205.123596, 282.0], [246.980392, 54.0], [264.992096, 123.0], [298.284698, 50.0], [338.129089, 52.0], [381.15741, 237.0], [429.100586, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 238.0943 Da; putative annotation: N/A; putative formula: C13H19PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347222", "EXTRACTSCAN": "25683", "SCANS": "25683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-3900000000-adcd2143ed3b75f3b5fb"}, "peaks": [[71.013, 204.0], [72.992401, 81.0], [75.008003, 485.0], [75.439003, 62.0], [80.3395, 62.0], [89.023499, 335.0], [101.023697, 307.0], [113.023598, 95.0], [119.033997, 99.0], [128.034393, 85.0], [143.034302, 72.0], [146.044693, 307.0], [146.911896, 76.0], [147.048706, 108.0], [154.011002, 195.0], [161.044907, 86.0], [162.452301, 74.0], [173.544296, 999.0], [173.558395, 74.0], [179.055206, 332.0], [188.605698, 71.0], [237.971802, 149.0], [365.340515, 70.0], [371.114014, 82.0], [417.149811, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 298.2509 Da; putative annotation: N/A; putative formula: C18H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:7486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347223", "EXTRACTSCAN": "25684", "SCANS": "25684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024s-9530500000-2d82d9e4e5d0be8915cb"}, "peaks": [[50.376801, 124.0], [57.033199, 126.0], [58.1091, 136.0], [59.012501, 179.0], [60.979801, 127.0], [66.776802, 116.0], [71.012398, 161.0], [75.007401, 816.0], [85.028, 704.0], [95.012398, 136.0], [98.5634, 154.0], [105.702698, 138.0], [113.023003, 552.0], [118.668503, 154.0], [135.120407, 140.0], [146.0811, 427.0], [147.316498, 126.0], [171.414795, 138.0], [217.117905, 171.0], [265.740601, 159.0], [297.243988, 657.0], [316.070801, 178.0], [411.278198, 254.0], [453.536896, 166.0], [473.213104, 222.0], [473.27301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE (delta mass: 740.388 Da; putative annotation: N/A; putative formula: C53H48N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8379:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347224", "EXTRACTSCAN": "25685", "SCANS": "25685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-1910000150-c6f3d50b9b019968367a"}, "peaks": [[71.012703, 67.0], [85.028999, 114.0], [87.009399, 118.0], [87.045998, 41.0], [89.0243, 35.0], [94.573303, 45.0], [97.0289, 33.0], [99.0084, 231.0], [101.023499, 415.0], [109.032097, 71.0], [112.987999, 31.0], [113.024498, 372.0], [119.035202, 323.0], [125.026901, 101.0], [125.942703, 31.0], [127.041, 159.0], [132.023407, 35.0], [141.021103, 39.0], [141.055801, 78.0], [143.035004, 186.0], [145.051697, 116.0], [149.042099, 46.0], [151.040604, 41.0], [159.027802, 60.0], [161.046494, 303.0], [162.0495, 42.0], [179.056, 827.0], [180.057999, 45.0], [203.052002, 46.0], [221.073898, 135.0], [251.083603, 35.0], [263.075592, 281.0], [323.1008, 142.0], [387.148285, 33.0], [418.164001, 32.0], [440.944397, 33.0], [450.240112, 41.0], [547.283875, 132.0], [549.313721, 109.0], [587.172974, 34.0], [626.961609, 47.0], [709.349426, 114.0], [710.364197, 36.0], [711.357178, 217.0], [712.37561, 77.0], [843.407471, 43.0], [871.401184, 520.0], [872.403503, 161.0], [873.411499, 999.0], [874.416992, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 61.0019 Da; putative annotation: N/A; putative formula: CH3NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_E5_288:scan:1303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347225", "EXTRACTSCAN": "25686", "SCANS": "25686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h9r-0390000000-6f2fce076cf1c20b7f48"}, "peaks": [[57.798901, 115.0], [87.970497, 137.0], [127.730904, 115.0], [128.946793, 131.0], [132.478302, 123.0], [154.013702, 308.0], [183.045303, 156.0], [200.048599, 307.0], [213.042892, 512.0], [229.778397, 148.0], [230.046097, 335.0], [274.036591, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 600.6729 Da; putative annotation: N/A; putative formula: C42H84N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.695000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:14629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347226", "EXTRACTSCAN": "25687", "SCANS": "25687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-3391000000-3e1a4d9cf1c1df9f7b04"}, "peaks": [[76.977097, 81.0], [78.958801, 999.0], [96.969299, 129.0], [115.604599, 71.0], [152.995697, 564.0], [168.043106, 718.0], [178.286301, 101.0], [223.001602, 167.0], [233.264297, 71.0], [241.012207, 847.0], [255.2332, 537.0], [261.453796, 78.0], [279.233307, 812.0], [281.248993, 932.0], [297.037811, 115.0], [305.248505, 419.0], [417.243805, 171.0], [432.133209, 98.0], [542.11908, 88.0], [799.672119, 281.0], [830.367004, 112.0], [858.400391, 97.0], [859.534302, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 282.1492 Da; putative annotation: N/A; putative formula: C9H18N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347227", "EXTRACTSCAN": "25688", "SCANS": "25688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9771200000-3b834295796f4b18aa00"}, "peaks": [[59.014, 682.0], [59.8577, 101.0], [65.229401, 122.0], [68.001701, 137.0], [71.014397, 454.0], [73.030296, 149.0], [89.024803, 999.0], [90.973099, 95.0], [101.025101, 383.0], [113.0252, 246.0], [124.077301, 226.0], [129.176193, 103.0], [131.035507, 314.0], [134.604904, 130.0], [139.534897, 112.0], [149.046402, 479.0], [191.056305, 211.0], [250.3396, 102.0], [271.06131, 192.0], [272.069092, 328.0], [285.147614, 179.0], [286.085297, 194.0], [287.094299, 587.0], [287.141113, 687.0], [307.156494, 245.0], [351.095093, 252.0], [447.180389, 205.0], [487.546387, 105.0], [491.166687, 137.0], [491.285309, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 82.0057 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_30a_NEG:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347228", "EXTRACTSCAN": "25689", "SCANS": "25689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9540000000-f10f041b1602bba1b339"}, "peaks": [[57.0336, 241.0], [59.012798, 791.0], [71.012802, 281.0], [72.991997, 425.0], [73.028198, 172.0], [75.007797, 213.0], [78.917702, 155.0], [78.957901, 346.0], [80.963997, 291.0], [81.033501, 180.0], [83.012901, 319.0], [83.049202, 281.0], [85.028397, 367.0], [87.007896, 638.0], [87.043999, 147.0], [95.048897, 296.0], [96.959, 859.0], [97.028397, 357.0], [97.064697, 364.0], [99.008003, 248.0], [99.0438, 191.0], [99.0812, 173.0], [101.023697, 183.0], [109.065102, 236.0], [111.044296, 295.0], [111.080803, 185.0], [113.023499, 160.0], [113.059799, 144.0], [121.064697, 200.0], [123.044403, 361.0], [123.080704, 550.0], [125.059502, 190.0], [129.091202, 444.0], [139.039093, 206.0], [139.074905, 187.0], [141.054794, 217.0], [141.091797, 171.0], [149.059601, 290.0], [155.033707, 264.0], [167.070099, 250.0], [194.518799, 146.0], [197.043304, 144.0], [211.061203, 227.0], [211.096603, 178.0], [218.568695, 999.0], [255.052399, 157.0], [273.028687, 255.0], [273.062286, 519.0], [273.097687, 639.0], [273.171906, 551.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 976.7202 Da; putative annotation: N/A; putative formula: C54H92N10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1358.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:6487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347229", "EXTRACTSCAN": "25690", "SCANS": "25690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2c-0911100001-1cdc036a345c56b669b2"}, "peaks": [[94.3713, 78.0], [95.623901, 79.0], [97.028198, 264.0], [101.023102, 435.0], [112.038902, 208.0], [113.023201, 293.0], [119.0336, 160.0], [122.984001, 88.0], [125.022903, 90.0], [126.517899, 78.0], [131.033798, 129.0], [143.033798, 103.0], [151.209595, 103.0], [152.994598, 127.0], [154.049698, 999.0], [154.416794, 81.0], [158.904495, 82.0], [159.051804, 79.0], [161.044403, 433.0], [170.186798, 92.0], [172.958206, 88.0], [179.054703, 407.0], [202.070694, 118.0], [221.065201, 175.0], [238.890396, 142.0], [255.644302, 86.0], [323.330688, 183.0], [324.334686, 115.0], [353.875397, 91.0], [369.33551, 162.0], [382.3927, 87.0], [424.1427, 83.0], [424.377106, 511.0], [425.381714, 148.0], [449.148987, 79.0], [543.875427, 91.0], [950.418701, 99.0], [992.721191, 317.0], [993.723694, 457.0], [1358.873169, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 128.0476 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096985_n:scan:181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347230", "EXTRACTSCAN": "25691", "SCANS": "25691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-9811000000-c7758815770cefc2bc09"}, "peaks": [[55.428299, 107.0], [59.012299, 421.0], [71.012398, 320.0], [72.9916, 418.0], [75.007202, 165.0], [78.957497, 151.0], [83.011902, 123.0], [85.027901, 143.0], [87.007202, 181.0], [89.0233, 143.0], [96.958801, 942.0], [96.964302, 174.0], [97.028, 191.0], [99.007301, 240.0], [99.0439, 238.0], [101.023003, 329.0], [101.236397, 149.0], [111.007103, 133.0], [111.0439, 180.0], [113.023102, 241.0], [115.039101, 156.0], [125.0233, 259.0], [127.039101, 243.0], [139.002808, 238.0], [139.039703, 206.0], [146.960205, 413.0], [159.0298, 160.0], [174.9552, 999.0], [185.045807, 160.0], [201.040405, 227.0], [201.873993, 153.0], [204.927307, 137.0], [305.090088, 639.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 158.1106 Da; putative annotation: N/A; putative formula: C12H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347231", "EXTRACTSCAN": "25692", "SCANS": "25692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9842000000-dc7526c66fe7d23a4085"}, "peaks": [[57.0345, 876.0], [59.013802, 999.0], [69.034698, 417.0], [71.014, 295.0], [72.993202, 605.0], [73.029602, 555.0], [79.957497, 331.0], [80.965302, 667.0], [83.0504, 417.0], [85.029602, 453.0], [87.009003, 367.0], [95.0504, 342.0], [97.029602, 512.0], [97.066002, 271.0], [99.008904, 236.0], [99.045303, 315.0], [107.0504, 293.0], [109.029602, 310.0], [109.065903, 312.0], [110.025002, 240.0], [111.045403, 445.0], [113.024597, 309.0], [121.0662, 399.0], [123.045502, 348.0], [133.066193, 233.0], [135.081802, 316.0], [137.061096, 286.0], [147.081894, 299.0], [149.061096, 260.0], [149.097702, 327.0], [159.081604, 336.0], [161.097702, 256.0], [163.076904, 306.0], [175.076904, 322.0], [175.113297, 686.0], [177.092606, 287.0], [189.092499, 236.0], [191.1082, 248.0], [201.092194, 242.0], [201.128906, 775.0], [203.107895, 312.0], [217.124207, 250.0], [219.103394, 349.0], [219.139496, 642.0], [245.118195, 417.0], [263.128998, 647.0], [307.1185, 526.0], [307.15509, 309.0], [351.108795, 582.0], [351.145508, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 139.9712 Da; putative annotation: N/A; putative formula: CH4N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D4_NEG:scan:748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347232", "EXTRACTSCAN": "25693", "SCANS": "25693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-9540000000-38f32602648fd87f86b4"}, "peaks": [[55.6492, 45.0], [59.258099, 44.0], [61.987801, 999.0], [70.421501, 44.0], [72.206299, 40.0], [74.2939, 38.0], [138.038101, 50.0], [142.753998, 40.0], [148.076004, 369.0], [160.039001, 40.0], [166.086395, 84.0], [172.1548, 44.0], [199.360504, 57.0], [246.043106, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Tyr (delta mass: 17.9653 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:1205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347233", "EXTRACTSCAN": "25694", "SCANS": "25694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0790000000-4624d95392c1c70d29b1"}, "peaks": [[82.032799, 23.0], [93.038498, 18.0], [96.959503, 26.0], [107.030296, 14.0], [109.040802, 233.0], [112.043404, 19.0], [113.033997, 10.0], [119.050201, 92.0], [127.051697, 433.0], [141.067902, 29.0], [163.041107, 39.0], [180.070694, 47.0], [185.058105, 85.0], [229.158295, 29.0], [247.108994, 230.0], [290.15979, 15.0], [291.098389, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 938.5621 Da; putative annotation: N/A; putative formula: C44H78N10O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1117.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:8009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347234", "EXTRACTSCAN": "25695", "SCANS": "25695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2944020000-9fac3afa6bfc3cdc5019"}, "peaks": [[83.013397, 210.0], [87.0084, 247.0], [87.009201, 218.0], [89.0233, 335.0], [89.024101, 495.0], [89.024902, 460.0], [89.025703, 284.0], [101.022102, 229.0], [101.023102, 412.0], [101.024002, 576.0], [101.025002, 496.0], [101.026001, 299.0], [113.022202, 258.0], [113.023399, 426.0], [113.024498, 499.0], [113.025597, 353.0], [125.022499, 283.0], [125.023804, 420.0], [125.0252, 395.0], [125.026497, 243.0], [143.035004, 210.0], [161.043396, 317.0], [161.045303, 412.0], [161.047302, 321.0], [179.053802, 279.0], [179.056, 357.0], [179.058304, 272.0], [235.079895, 215.0], [235.083298, 263.0], [249.182693, 298.0], [249.186401, 363.0], [249.190094, 267.0], [277.217407, 238.0], [279.223785, 272.0], [279.228302, 468.0], [279.232697, 603.0], [279.237091, 466.0], [279.241486, 273.0], [397.116211, 313.0], [397.123688, 647.0], [397.131195, 999.0], [397.138702, 990.0], [397.14621, 635.0], [397.153687, 303.0], [415.143402, 280.0], [415.151398, 266.0], [559.169312, 397.0], [559.181824, 615.0], [559.194275, 609.0], [559.206909, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 41.0968 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6083:QExHF_NM_MSC_D7_FSG_00633:scan:1746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347235", "EXTRACTSCAN": "25696", "SCANS": "25696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-0159000000-936fe135b261934100c8"}, "peaks": [[154.880493, 68.0], [156.019302, 51.0], [159.719299, 54.0], [159.854401, 58.0], [179.107407, 105.0], [180.110992, 147.0], [188.893204, 61.0], [191.107498, 67.0], [200.659393, 80.0], [204.111694, 62.0], [208.767197, 62.0], [214.8367, 74.0], [214.933304, 127.0], [214.939301, 202.0], [274.600189, 62.0], [283.302887, 65.0], [297.140106, 229.0], [298.156708, 184.0], [299.160614, 439.0], [312.163605, 107.0], [312.253906, 64.0], [338.220795, 311.0], [341.207489, 684.0], [344.913513, 59.0], [356.15329, 228.0], [356.199188, 64.0], [356.231415, 999.0], [356.250793, 128.0], [356.288696, 111.0], [356.325714, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 168.079 Da; putative annotation: N/A; putative formula: C9H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S72_neg_2:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347236", "EXTRACTSCAN": "25697", "SCANS": "25697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9633000000-846f789b525a3756f10d"}, "peaks": [[53.862999, 143.0], [54.701599, 144.0], [57.033699, 225.0], [59.0131, 458.0], [70.848, 161.0], [71.0131, 286.0], [72.992401, 180.0], [73.028702, 271.0], [79.956398, 207.0], [80.9161, 173.0], [80.964203, 479.0], [85.028603, 479.0], [87.007896, 245.0], [87.044197, 183.0], [97.028297, 152.0], [99.044197, 309.0], [104.459702, 172.0], [110.024803, 176.0], [110.433701, 142.0], [111.044601, 177.0], [111.555199, 141.0], [112.984802, 489.0], [113.0242, 232.0], [113.059502, 174.0], [115.039497, 187.0], [125.059601, 256.0], [139.075897, 179.0], [149.059494, 172.0], [167.071396, 239.0], [220.176407, 630.0], [271.119995, 300.0], [273.122314, 248.0], [299.101501, 194.0], [317.070007, 703.0], [317.113495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 234.0535 Da; putative annotation: N/A; putative formula: C5H10N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ165_neg_1:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347237", "EXTRACTSCAN": "25698", "SCANS": "25698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9410200000-d721ab35f787035e9c60"}, "peaks": [[57.033501, 378.0], [59.012699, 803.0], [71.012901, 394.0], [72.991997, 520.0], [73.028397, 552.0], [74.738403, 279.0], [75.007698, 379.0], [75.066399, 208.0], [75.169296, 230.0], [79.189697, 248.0], [82.8964, 225.0], [83.0494, 341.0], [85.028198, 316.0], [87.007698, 826.0], [96.959396, 305.0], [98.703697, 249.0], [99.044296, 249.0], [101.023903, 289.0], [115.038399, 276.0], [116.928001, 525.0], [123.043999, 296.0], [123.080597, 355.0], [127.039101, 335.0], [135.080399, 361.0], [137.060699, 308.0], [153.055099, 231.0], [163.076202, 307.0], [179.071396, 286.0], [203.106903, 300.0], [225.058197, 583.0], [247.136093, 287.0], [276.573608, 241.0], [415.154602, 269.0], [459.092712, 320.0], [459.149689, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 148.0465 Da; putative annotation: N/A; putative formula: C8H8N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:4047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347238", "EXTRACTSCAN": "25699", "SCANS": "25699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0900000000-18583fc62a38a3da364f"}, "peaks": [[89.041901, 47.0], [94.0242, 12.0], [96.960403, 31.0], [99.011902, 74.0], [114.057098, 33.0], [116.076401, 20.0], [117.034103, 98.0], [122.028198, 10.0], [129.018997, 43.0], [130.090195, 36.0], [134.037796, 999.0], [143.859604, 22.0], [147.029694, 159.0], [149.060196, 88.0], [165.039795, 288.0], [169.135605, 65.0], [193.049606, 815.0], [195.065399, 17.0], [249.897293, 69.0], [297.23999, 65.0], [341.087189, 12.0], [341.130188, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:23:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347239", "EXTRACTSCAN": "25700", "SCANS": "25700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0910000000-8e5a04629448c74b5039"}, "peaks": [[54.2528, 14.0], [56.804901, 15.0], [65.405701, 15.0], [85.9244, 14.0], [92.927101, 79.0], [104.234299, 18.0], [112.039299, 31.0], [121.052696, 70.0], [122.060501, 192.0], [123.031898, 29.0], [136.075699, 109.0], [138.055496, 45.0], [141.612793, 18.0], [148.076096, 33.0], [149.047607, 35.0], [149.286804, 14.0], [150.054794, 26.0], [164.071198, 750.0], [166.050705, 63.0], [176.071198, 26.0], [184.944397, 16.0], [186.102997, 20.0], [192.066299, 999.0], [194.082001, 426.0], [197.095901, 23.0], [210.077499, 24.0], [212.092194, 294.0], [212.116104, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methylthioadenosine; LC-tDDA; CE10 (delta mass: 68.0624 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_MINUS_NEG:scan:4329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347240", "EXTRACTSCAN": "25701", "SCANS": "25701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0849000000-290eca3ff57ba115905b"}, "peaks": [[53.411098, 10.0], [61.220402, 11.0], [86.545601, 10.0], [107.131897, 11.0], [119.859398, 11.0], [134.047302, 122.0], [156.251801, 11.0], [165.011703, 22.0], [179.027695, 42.0], [180.018295, 16.0], [180.035004, 999.0], [202.109802, 113.0], [248.064407, 19.0], [248.097504, 545.0], [287.128998, 15.0], [312.030487, 24.0], [312.043488, 17.0], [312.077301, 881.0], [312.124115, 24.0], [380.140289, 420.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 324.1071 Da; putative annotation: Massbank:RP023213 Gentiobiose|(2R,3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol; putative formula: C12H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001912:20191216_AG_VB_BioSFA_AlgaeCmpr_SetC18_QE144_EPC18_USDAY46920_NEG_MSMS-v2_41_P-SW-Ms-Inc_1__155:scan:624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347241", "EXTRACTSCAN": "25702", "SCANS": "25702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6911111000-bd0bcb4edf6a440799e3"}, "peaks": [[50.078201, 109.0], [54.2351, 111.0], [55.638302, 137.0], [71.013496, 307.0], [85.029602, 230.0], [89.024399, 188.0], [94.217796, 145.0], [113.024696, 999.0], [119.215797, 134.0], [132.603897, 156.0], [161.0457, 354.0], [203.1875, 144.0], [226.872299, 150.0], [341.110291, 259.0], [453.029297, 143.0], [480.873901, 151.0], [503.164398, 210.0], [649.324585, 161.0], [654.183228, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 294.2697 Da; putative annotation: N/A; putative formula: C23H34O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Mock_24hr_3_PLipid_018_NEG_150mm_16Feb16_Polaroid_HSST3-02:scan:2255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347242", "EXTRACTSCAN": "25703", "SCANS": "25703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0321900000-da0060e534db40247404"}, "peaks": [[139.930695, 73.0], [196.0522, 923.0], [237.094696, 38.0], [255.109894, 196.0], [283.243011, 109.0], [293.213409, 336.0], [294.356903, 41.0], [310.325592, 74.0], [325.443909, 41.0], [326.398499, 75.0], [345.981995, 52.0], [350.362213, 249.0], [368.27301, 50.0], [408.050812, 117.0], [415.217804, 71.0], [427.599792, 99.0], [429.311798, 999.0], [430.378998, 362.0], [432.242188, 209.0], [446.069611, 269.0], [448.558014, 56.0], [457.115814, 119.0], [471.296814, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 74.0305 Da; putative annotation: N/A; putative formula: C2H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_C7:scan:991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347243", "EXTRACTSCAN": "25704", "SCANS": "25704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl0-4901000000-1ae7fc840eaf2cf4c645"}, "peaks": [[59.0131, 222.0], [65.588402, 59.0], [71.013397, 359.0], [73.0289, 211.0], [78.609001, 58.0], [85.029099, 197.0], [89.023499, 64.0], [99.008202, 86.0], [101.0243, 526.0], [106.787102, 56.0], [113.0242, 232.0], [137.024307, 61.0], [137.3452, 65.0], [161.045502, 144.0], [166.026703, 435.0], [181.050507, 999.0], [185.120102, 62.0], [197.979294, 69.0], [212.261505, 65.0], [371.208008, 450.0], [376.134094, 65.0], [417.157288, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 87.0587 Da; putative annotation: N/A; putative formula: C4H10NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:7336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347244", "EXTRACTSCAN": "25705", "SCANS": "25705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8690000000-c7d7277a9db72b30ec7f"}, "peaks": [[50.1003, 104.0], [59.012699, 478.0], [67.009499, 82.0], [71.012901, 144.0], [73.028702, 200.0], [85.028503, 194.0], [94.0289, 96.0], [99.044197, 553.0], [107.060402, 415.0], [132.266693, 84.0], [158.227493, 85.0], [163.061005, 271.0], [164.064102, 266.0], [188.071304, 296.0], [206.081894, 100.0], [206.1306, 999.0], [250.072403, 182.0], [250.110397, 326.0], [250.141006, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 142.0271 Da; putative annotation: N/A; putative formula: C7H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347245", "EXTRACTSCAN": "25706", "SCANS": "25706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004v-9560000000-7f0805020d0c41f7d539"}, "peaks": [[56.143902, 131.0], [59.012901, 497.0], [69.033699, 382.0], [69.041199, 119.0], [71.013, 502.0], [73.1147, 146.0], [85.028397, 327.0], [89.0233, 983.0], [91.293297, 121.0], [97.028503, 999.0], [101.0233, 278.0], [113.023399, 150.0], [116.163002, 129.0], [128.034302, 947.0], [129.018402, 321.0], [129.038406, 387.0], [141.0186, 293.0], [200.055801, 207.0], [201.0233, 131.0], [201.059494, 590.0], [201.095093, 152.0], [222.187897, 178.0], [245.077194, 289.0], [261.062103, 183.0], [291.069, 387.0], [291.096313, 275.0], [291.128998, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 113.1091 Da; putative annotation: N/A; putative formula: C4H11N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_09_Algae_mi134_sda_smpl2:scan:4015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347246", "EXTRACTSCAN": "25707", "SCANS": "25707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2092000000-8d94b467a76d09ebee42"}, "peaks": [[56.521599, 46.0], [57.087601, 53.0], [59.0135, 69.0], [61.782501, 48.0], [74.024597, 114.0], [83.050003, 65.0], [88.952904, 49.0], [91.342003, 53.0], [116.035301, 52.0], [173.475098, 93.0], [183.142502, 53.0], [202.078796, 535.0], [203.144501, 83.0], [227.905899, 50.0], [244.227798, 51.0], [256.042694, 54.0], [271.206909, 999.0], [297.243286, 51.0], [315.197296, 229.0], [315.254303, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 240.995 Da; putative annotation: N/A; putative formula: C19H-1N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_X:scan:767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347247", "EXTRACTSCAN": "25708", "SCANS": "25708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5609000000-5a77f547e8a79cbbb0f0"}, "peaks": [[50.522499, 31.0], [57.385201, 28.0], [58.576199, 39.0], [59.013199, 69.0], [61.881401, 35.0], [61.987801, 40.0], [62.459999, 28.0], [71.013496, 44.0], [72.992699, 73.0], [75.0084, 39.0], [80.965302, 45.0], [81.760002, 43.0], [85.0289, 128.0], [89.823601, 36.0], [96.960098, 46.0], [103.003403, 53.0], [113.024696, 350.0], [117.065201, 36.0], [117.931, 42.0], [121.0662, 40.0], [146.961105, 46.0], [174.956299, 83.0], [193.036102, 221.0], [283.08139, 53.0], [349.053986, 999.0], [349.094788, 66.0], [350.055206, 71.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,9-Dihydroxy-1,10-dimethoxyaporphine CollisionEnergy:102040\"\" (delta mass: 85.065 Da; putative annotation: N/A; putative formula: C3H7N3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:52_b1t4_double_KO:scan:2895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347248", "EXTRACTSCAN": "25709", "SCANS": "25709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-3719100000-c6d047d8c15b528f42ec"}, "peaks": [[53.731602, 222.0], [62.546501, 298.0], [80.319298, 265.0], [101.403099, 330.0], [116.070396, 298.0], [121.660301, 302.0], [130.086395, 613.0], [130.767105, 300.0], [293.155212, 454.0], [311.115112, 854.0], [326.139404, 999.0], [360.961304, 305.0], [411.205811, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 236.2138 Da; putative annotation: N/A; putative formula: C16H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:13494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347249", "EXTRACTSCAN": "25710", "SCANS": "25710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i0-9272000000-5bb6bf4e67f6338bdf98"}, "peaks": [[59.013199, 465.0], [68.8508, 233.0], [71.013298, 600.0], [75.008301, 196.0], [80.948502, 195.0], [85.029198, 243.0], [89.024101, 480.0], [91.9142, 354.0], [93.599602, 218.0], [93.968697, 221.0], [95.013496, 247.0], [95.747803, 194.0], [97.953201, 213.0], [113.024498, 501.0], [120.840202, 202.0], [134.717407, 237.0], [145.029495, 294.0], [205.423294, 272.0], [253.217194, 604.0], [263.23761, 999.0], [277.217194, 972.0], [278.221893, 253.0], [307.228088, 712.0], [329.434296, 228.0], [384.013214, 217.0], [412.686096, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 87.9793 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:3011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347250", "EXTRACTSCAN": "25711", "SCANS": "25711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-1900000000-981bc44437f0ef5af69c"}, "peaks": [[87.007103, 32.0], [94.028198, 367.0], [96.0439, 35.0], [108.043999, 105.0], [109.015602, 18.0], [110.023399, 13.0], [123.031097, 96.0], [124.038803, 12.0], [132.044098, 25.0], [134.059799, 242.0], [136.075394, 999.0], [138.054794, 20.0], [152.070496, 29.0], [162.091095, 16.0], [180.065598, 739.0], [224.056595, 10.0], [224.092194, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 237.089 Da; putative annotation: N/A; putative formula: C6H15N5O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096953_n:scan:929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347251", "EXTRACTSCAN": "25712", "SCANS": "25712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-7911000000-8b39c7534bb518891e2b"}, "peaks": [[51.3568, 54.0], [58.645, 65.0], [59.012299, 409.0], [62.936199, 66.0], [67.445396, 73.0], [71.012299, 465.0], [72.9916, 147.0], [73.027901, 88.0], [75.007401, 158.0], [77.169296, 82.0], [85.028, 161.0], [87.0075, 88.0], [87.044197, 71.0], [89.022903, 634.0], [93.306702, 73.0], [101.022903, 313.0], [105.113998, 78.0], [105.739403, 66.0], [113.023003, 256.0], [118.965103, 88.0], [119.033897, 174.0], [125.022903, 116.0], [126.781403, 73.0], [127.260902, 67.0], [160.846497, 88.0], [165.055206, 85.0], [171.102005, 84.0], [175.096695, 999.0], [176.100296, 342.0], [177.102203, 214.0], [179.055695, 118.0], [205.123505, 121.0], [227.059204, 128.0], [233.067398, 112.0], [348.879211, 97.0], [371.163208, 141.0], [385.1539, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 173.024 Da; putative annotation: N/A; putative formula: C6H8NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD6-0803-NEG:scan:3655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347252", "EXTRACTSCAN": "25713", "SCANS": "25713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0129800000-18e3fcc2bd3e4ac3942a"}, "peaks": [[143.052094, 218.0], [254.088196, 73.0], [255.084396, 218.0], [306.083313, 319.0], [307.088898, 799.0], [480.182587, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_06-03:scan:161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347253", "EXTRACTSCAN": "25714", "SCANS": "25714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7930000000-b28236b393f74dce8889"}, "peaks": [[57.033798, 131.0], [58.028999, 97.0], [59.013, 337.0], [69.033997, 98.0], [71.0131, 346.0], [72.992401, 228.0], [73.0289, 108.0], [74.990303, 175.0], [75.008102, 585.0], [80.9646, 206.0], [81.034203, 91.0], [84.044998, 335.0], [85.028999, 451.0], [86.024498, 124.0], [87.008301, 836.0], [87.044701, 477.0], [88.0401, 114.0], [89.024101, 111.0], [95.050102, 90.0], [97.029404, 94.0], [99.044998, 111.0], [100.040398, 101.0], [101.0242, 329.0], [105.001602, 91.0], [113.024399, 292.0], [113.060699, 285.0], [115.040298, 122.0], [118.051201, 152.0], [121.077202, 139.0], [125.0243, 269.0], [128.035599, 152.0], [129.019196, 165.0], [129.055695, 296.0], [131.034897, 999.0], [139.039993, 991.0], [140.043793, 87.0], [145.014099, 255.0], [145.050903, 95.0], [157.050705, 199.0], [157.076904, 192.0], [171.077606, 160.0], [174.077499, 135.0], [175.061493, 102.0], [176.072098, 146.0], [190.108398, 179.0], [201.040695, 455.0], [203.001999, 379.0], [218.103394, 395.0], [219.051102, 745.0], [219.089096, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 404.1082 Da; putative annotation: N/A; putative formula: C24H20O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:2684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347254", "EXTRACTSCAN": "25715", "SCANS": "25715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-2946050000-5e6689c2ab19255d8b9d"}, "peaks": [[57.035198, 69.0], [85.029602, 781.0], [111.008301, 90.0], [121.029602, 37.0], [129.019608, 600.0], [138.032394, 51.0], [145.013901, 20.0], [147.030197, 261.0], [149.024002, 85.0], [153.056305, 120.0], [164.049301, 102.0], [166.029495, 33.0], [173.009201, 301.0], [179.072205, 24.0], [182.0233, 31.0], [190.027298, 33.0], [191.020905, 298.0], [196.036499, 37.0], [197.046204, 658.0], [205.048294, 98.0], [208.0448, 35.0], [209.030106, 64.0], [211.060593, 25.0], [221.079193, 19.0], [222.053696, 50.0], [223.061401, 450.0], [237.075394, 54.0], [259.0625, 51.0], [265.072388, 221.0], [269.04361, 54.0], [291.087311, 155.0], [309.078308, 33.0], [327.073212, 306.0], [353.090302, 137.0], [371.063293, 791.0], [389.072601, 242.0], [397.078491, 399.0], [397.095795, 124.0], [415.087189, 107.0], [415.11499, 21.0], [514.29187, 29.0], [515.294312, 124.0], [533.34613, 85.0], [551.36261, 89.0], [565.226013, 25.0], [595.133301, 999.0], [595.195984, 28.0], [595.244202, 108.0], [595.282776, 26.0], [595.3479, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 43.0235 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_3:scan:2081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347255", "EXTRACTSCAN": "25716", "SCANS": "25716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-5d856be31f5f54d79ea1"}, "peaks": [[59.0103, 47.0], [62.955601, 41.0], [66.810501, 35.0], [68.991699, 43.0], [70.654503, 39.0], [72.094803, 43.0], [76.933998, 45.0], [92.9907, 202.0], [103.914703, 395.0], [104.9226, 78.0], [108.040298, 51.0], [115.707802, 48.0], [123.940201, 56.0], [129.745102, 44.0], [135.038605, 53.0], [136.034195, 303.0], [136.070206, 999.0], [144.865204, 91.0], [150.805405, 37.0], [158.981094, 52.0], [160.561493, 42.0], [170.721497, 40.0], [178.987396, 160.0], [179.064697, 53.0], [179.099304, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 688.2813 Da; putative annotation: N/A; putative formula: C50H42O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:1018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347256", "EXTRACTSCAN": "25717", "SCANS": "25717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-5951100000-9816fb689aad10539dc3"}, "peaks": [[59.012798, 850.0], [61.5439, 180.0], [70.369698, 171.0], [73.028603, 387.0], [85.028603, 264.0], [101.023697, 689.0], [103.039803, 199.0], [105.170403, 197.0], [127.039101, 490.0], [145.050095, 769.0], [163.061096, 357.0], [196.1633, 193.0], [217.593094, 726.0], [217.619705, 999.0], [274.174805, 190.0], [303.149414, 257.0], [303.183014, 212.0], [438.834991, 232.0], [459.137787, 205.0], [525.888916, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 496.2172 Da; putative annotation: N/A; putative formula: C22H32N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T3_neg_1:scan:787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347257", "EXTRACTSCAN": "25718", "SCANS": "25718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9800000000-3dd032c2286ad2d28bee"}, "peaks": [[59.012798, 591.0], [62.688301, 146.0], [63.632801, 154.0], [71.012901, 266.0], [73.028503, 809.0], [75.887398, 155.0], [83.2061, 133.0], [85.028603, 300.0], [97.546997, 155.0], [101.0233, 999.0], [106.738701, 167.0], [127.039398, 426.0], [133.113495, 157.0], [136.218094, 145.0], [145.050003, 527.0], [174.400208, 162.0], [223.233002, 187.0], [391.463104, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 76.0327 Da; putative annotation: N/A; putative formula: C6H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:5956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347258", "EXTRACTSCAN": "25719", "SCANS": "25719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4v-9650000000-1f43cc373db2bf8f61d9"}, "peaks": [[57.034302, 148.0], [59.0135, 441.0], [62.846401, 132.0], [71.013802, 240.0], [75.008499, 168.0], [78.2584, 138.0], [85.029198, 257.0], [89.0242, 336.0], [93.034103, 557.0], [113.024498, 252.0], [149.333603, 272.0], [149.344193, 271.0], [172.885895, 999.0], [200.880905, 657.0], [269.212097, 800.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 188.0991 Da; putative annotation: N/A; putative formula: C16H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347259", "EXTRACTSCAN": "25720", "SCANS": "25720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9620021000-b96cc65d6078bbcdd1fe"}, "peaks": [[57.033401, 107.0], [59.012798, 355.0], [61.987301, 45.0], [71.012802, 884.0], [72.016296, 44.0], [72.992104, 315.0], [73.028503, 62.0], [75.007698, 276.0], [78.917801, 55.0], [80.915703, 65.0], [80.964203, 191.0], [81.033501, 53.0], [85.028503, 705.0], [87.007698, 311.0], [89.0233, 152.0], [94.979599, 66.0], [95.012901, 64.0], [97.064903, 54.0], [99.007599, 110.0], [101.023399, 47.0], [111.080597, 156.0], [113.023399, 999.0], [114.026604, 116.0], [116.355598, 44.0], [116.927399, 104.0], [125.023399, 52.0], [125.096298, 176.0], [134.975098, 48.0], [147.0289, 82.0], [155.107101, 89.0], [164.985107, 106.0], [171.102005, 169.0], [173.081497, 224.0], [175.024307, 53.0], [187.097305, 200.0], [188.100601, 47.0], [201.1129, 62.0], [217.107803, 54.0], [225.007599, 224.0], [253.093002, 51.0], [255.233002, 526.0], [256.236511, 99.0], [299.044403, 246.0], [303.508911, 65.0], [555.285217, 833.0], [556.289673, 258.0], [689.468872, 111.0], [690.480713, 410.0], [691.424927, 69.0], [691.484314, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 60.0209 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF67_NEG:scan:2239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347260", "EXTRACTSCAN": "25721", "SCANS": "25721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9600000000-1b78b06d0baf2e8f51d6"}, "peaks": [[53.9865, 140.0], [56.360001, 148.0], [56.4795, 148.0], [59.345299, 145.0], [59.876202, 150.0], [59.898102, 142.0], [61.953499, 154.0], [62.001301, 187.0], [71.013199, 528.0], [73.642998, 141.0], [74.153198, 155.0], [85.0289, 206.0], [87.817398, 143.0], [89.023804, 293.0], [101.023804, 184.0], [128.616898, 156.0], [139.4673, 171.0], [149.911194, 185.0], [163.060898, 999.0], [163.116302, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 288.1366 Da; putative annotation: N/A; putative formula: C10H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347261", "EXTRACTSCAN": "25722", "SCANS": "25722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6910100000-10753587bc31852728e9"}, "peaks": [[57.033699, 255.0], [59.012798, 996.0], [71.012802, 443.0], [72.992203, 846.0], [73.028603, 662.0], [75.007896, 493.0], [81.033997, 295.0], [85.028503, 514.0], [87.008003, 489.0], [87.044098, 357.0], [95.048897, 252.0], [97.028503, 356.0], [99.044197, 463.0], [101.023399, 449.0], [109.028702, 301.0], [110.023201, 216.0], [111.0075, 240.0], [111.080902, 523.0], [112.984802, 343.0], [113.0233, 352.0], [115.039299, 308.0], [116.927902, 310.0], [122.789902, 218.0], [123.044197, 490.0], [125.023697, 335.0], [125.060097, 358.0], [127.039299, 317.0], [131.034393, 236.0], [135.080994, 231.0], [138.054993, 241.0], [139.039505, 299.0], [139.076096, 599.0], [141.054398, 250.0], [151.076797, 253.0], [153.054306, 388.0], [160.841705, 371.0], [161.059799, 242.0], [165.090698, 252.0], [175.076401, 308.0], [177.055099, 217.0], [177.092697, 253.0], [179.070602, 283.0], [199.113602, 300.0], [207.064606, 224.0], [215.071701, 276.0], [222.056198, 744.0], [285.12439, 230.0], [287.130188, 238.0], [464.801788, 224.0], [483.159912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 808.3665 Da; putative annotation: N/A; putative formula: C57H48N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347262", "EXTRACTSCAN": "25723", "SCANS": "25723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4914001003-af0be17957fc6898fa29"}, "peaks": [[71.012802, 368.0], [73.028297, 164.0], [83.456001, 133.0], [85.766701, 121.0], [89.0233, 387.0], [101.023399, 863.0], [111.1241, 123.0], [113.023399, 500.0], [119.033897, 289.0], [120.446701, 148.0], [149.981201, 154.0], [161.044495, 203.0], [221.066696, 132.0], [240.059402, 138.0], [303.493195, 362.0], [303.516113, 271.0], [306.762787, 135.0], [352.73761, 142.0], [399.515411, 138.0], [600.176514, 158.0], [625.323303, 171.0], [726.642029, 177.0], [827.803284, 160.0], [951.445312, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 43.4282 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:2185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347263", "EXTRACTSCAN": "25724", "SCANS": "25724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015d-1930000000-2498eece869ba12cf093"}, "peaks": [[59.013901, 138.0], [71.013199, 85.0], [89.0252, 191.0], [92.928802, 108.0], [94.925598, 78.0], [96.967697, 144.0], [101.029297, 166.0], [102.9562, 73.0], [112.987099, 79.0], [116.0476, 79.0], [117.019997, 76.0], [119.036003, 281.0], [124.007698, 120.0], [127.052002, 178.0], [128.0336, 85.0], [131.041901, 76.0], [138.023895, 127.0], [143.046707, 113.0], [144.067398, 729.0], [145.062805, 435.0], [145.099701, 99.0], [146.080597, 129.0], [149.045502, 286.0], [151.007202, 357.0], [163.0625, 77.0], [171.042099, 85.0], [173.058105, 83.0], [174.003601, 85.0], [176.907104, 75.0], [179.057205, 324.0], [181.072403, 999.0], [182.077194, 113.0], [186.049606, 80.0], [191.065308, 89.0], [194.991592, 171.0], [202.025803, 163.0], [202.119598, 123.0], [204.023697, 76.0], [209.068695, 266.0], [210.999298, 79.0], [211.028397, 129.0], [211.083298, 73.0], [212.024902, 136.0], [212.056503, 107.0], [213.002502, 136.0], [215.032303, 266.0], [217.048798, 535.0], [218.051193, 102.0], [219.051407, 162.0], [223.045197, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 183.0523 Da; putative annotation: N/A; putative formula: C2H10N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:2841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347264", "EXTRACTSCAN": "25725", "SCANS": "25725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-4943000000-1d345227b249395f4bbd"}, "peaks": [[59.013802, 197.0], [69.0336, 213.0], [85.029701, 590.0], [87.005096, 418.0], [87.013, 478.0], [94.027702, 373.0], [112.0383, 542.0], [121.031097, 423.0], [125.025803, 430.0], [131.033005, 660.0], [149.048096, 782.0], [154.051697, 477.0], [169.020599, 999.0], [182.089905, 518.0], [188.006393, 176.0], [244.059097, 800.0], [244.101807, 600.0], [272.072815, 211.0], [290.093689, 654.0], [332.060211, 933.0], [332.102386, 233.0], [332.118195, 350.0], [332.140686, 233.0], [332.162506, 467.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 161.9433 Da; putative annotation: N/A; putative formula: C4H2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:10673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347265", "EXTRACTSCAN": "25726", "SCANS": "25726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2759000000-af88bd3b0c8a1a4a1645"}, "peaks": [[56.6068, 41.0], [59.013199, 82.0], [71.013298, 49.0], [85.029297, 58.0], [89.486504, 39.0], [91.914001, 88.0], [93.201202, 49.0], [95.049301, 44.0], [109.029701, 53.0], [113.024597, 83.0], [114.942902, 55.0], [121.029503, 387.0], [122.032799, 54.0], [125.024399, 84.0], [126.533997, 50.0], [135.045105, 74.0], [140.450699, 53.0], [151.003601, 77.0], [167.860992, 50.0], [169.014297, 148.0], [178.998505, 65.0], [191.107697, 490.0], [201.055695, 52.0], [201.400803, 45.0], [255.030106, 198.0], [255.994003, 54.0], [276.211212, 52.0], [278.891907, 58.0], [284.032288, 430.0], [285.037598, 100.0], [299.056, 308.0], [300.060303, 92.0], [301.0354, 250.0], [313.144501, 999.0], [314.147614, 269.0], [315.160706, 216.0], [323.23291, 57.0], [325.108002, 103.0], [431.096985, 82.0], [438.15271, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 226.0844 Da; putative annotation: N/A; putative formula: C11H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060102:scan:5005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347266", "EXTRACTSCAN": "25727", "SCANS": "25727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0109020000-25f2aceca2507687e128"}, "peaks": [[165.047897, 37.0], [195.017197, 329.0], [196.0186, 20.0], [339.040985, 12.0], [344.019501, 28.0], [345.220001, 21.0], [356.252808, 73.0], [357.16449, 16.0], [359.153015, 925.0], [360.205994, 133.0], [371.149506, 999.0], [372.200897, 154.0], [375.191193, 15.0], [389.185394, 17.0], [423.3508, 10.0], [499.114105, 17.0], [500.204987, 11.0], [508.014801, 12.0], [509.111511, 11.0], [510.36441, 16.0], [537.133179, 216.0], [538.220886, 52.0], [539.126221, 63.0], [547.969727, 13.0], [552.201111, 31.0], [555.213684, 32.0], [556.164185, 11.0], [560.882324, 10.0], [566.088623, 20.0], [567.223022, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 76.0029 Da; putative annotation: N/A; putative formula: C4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_30:scan:27261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347267", "EXTRACTSCAN": "25728", "SCANS": "25728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0692000000-f88cca761e05425e64ed"}, "peaks": [[118.569504, 78.0], [146.350998, 195.0], [175.0448, 999.0], [175.996399, 484.0], [184.905304, 531.0], [229.023804, 648.0], [240.899399, 86.0], [243.042404, 757.0], [243.982193, 804.0], [244.275208, 219.0], [247.044601, 78.0], [261.049011, 554.0], [305.040588, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 204.1155 Da; putative annotation: N/A; putative formula: C6H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_062:scan:2313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347268", "EXTRACTSCAN": "25729", "SCANS": "25729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9611000000-f8336ab5cebd4f1de99b"}, "peaks": [[57.033401, 563.0], [59.012798, 999.0], [71.012604, 118.0], [72.992302, 364.0], [73.028397, 332.0], [85.028297, 364.0], [85.064903, 147.0], [87.0075, 458.0], [87.0439, 218.0], [95.049103, 173.0], [99.044197, 242.0], [107.049004, 138.0], [111.0439, 224.0], [112.036201, 147.0], [113.023697, 312.0], [115.039001, 167.0], [121.064499, 194.0], [125.024399, 171.0], [125.0597, 242.0], [127.037003, 146.0], [137.057999, 173.0], [139.074402, 150.0], [149.0616, 168.0], [149.095596, 183.0], [153.629395, 143.0], [177.092102, 263.0], [203.105804, 271.0], [272.225494, 134.0], [283.468109, 137.0], [351.141693, 148.0], [359.134186, 137.0], [395.167511, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 88.0504 Da; putative annotation: N/A; putative formula: H4N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Ga.ve._1-A,3_01_16795:scan:589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347269", "EXTRACTSCAN": "25730", "SCANS": "25730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-1690000000-8f9dea8f145ccf0a34b2"}, "peaks": [[62.482899, 88.0], [70.737801, 117.0], [86.774002, 57.0], [126.077103, 85.0], [129.054504, 108.0], [130.060593, 117.0], [143.052307, 111.0], [146.955307, 77.0], [158.045105, 117.0], [159.048004, 891.0], [176.894699, 91.0], [193.292206, 57.0], [207.262405, 57.0], [211.079407, 515.0], [212.082504, 83.0], [244.909195, 68.0], [245.076508, 151.0], [245.376602, 74.0], [246.084305, 117.0], [247.022202, 105.0], [247.096298, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 97.976 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_gutcontent_5_5ul:scan:1599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347270", "EXTRACTSCAN": "25731", "SCANS": "25731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9840000000-09e4c5c1db3c23899a38"}, "peaks": [[56.134201, 13.0], [59.232601, 13.0], [61.8204, 13.0], [62.9137, 13.0], [71.012802, 66.0], [72.991997, 66.0], [74.873901, 13.0], [78.958099, 703.0], [88.987, 28.0], [89.023499, 19.0], [96.968597, 680.0], [103.951797, 13.0], [109.771599, 14.0], [114.018402, 17.0], [115.002701, 154.0], [115.016403, 12.0], [115.019798, 137.0], [122.905602, 48.0], [133.013199, 999.0], [133.024506, 51.0], [133.029999, 21.0], [134.260803, 13.0], [140.916397, 81.0], [141.015396, 23.0], [144.228699, 11.0], [158.943604, 14.0], [162.514694, 14.0], [212.953903, 27.0], [216.138702, 16.0], [230.676407, 16.0], [230.854507, 33.0], [231.027206, 733.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 159.2541 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097165_n:scan:2175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347271", "EXTRACTSCAN": "25732", "SCANS": "25732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05pc-9613001000-b2fea7b2aa04312c198e"}, "peaks": [[56.970402, 204.0], [59.012402, 999.0], [60.425999, 216.0], [69.791298, 183.0], [71.012398, 359.0], [78.868103, 217.0], [78.997704, 225.0], [89.023102, 653.0], [89.1381, 220.0], [93.309303, 224.0], [96.8825, 218.0], [101.023102, 494.0], [108.274803, 225.0], [116.533302, 238.0], [119.033096, 442.0], [121.183701, 240.0], [125.095802, 752.0], [158.256302, 245.0], [159.004593, 232.0], [201.112198, 291.0], [238.656601, 253.0], [245.645599, 275.0], [339.2005, 404.0], [340.2034, 302.0], [341.201996, 386.0], [342.200989, 404.0], [411.406494, 277.0], [501.76889, 281.0], [616.406677, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 268.0943 Da; putative annotation: N/A; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_49RM_BESC-360-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1026:scan:1229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347272", "EXTRACTSCAN": "25733", "SCANS": "25733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-5900000000-c71b3174c22c05fbc4a3"}, "peaks": [[57.034, 60.0], [59.013302, 64.0], [59.7673, 10.0], [68.594398, 12.0], [71.013397, 717.0], [72.992699, 242.0], [85.029404, 80.0], [87.008499, 167.0], [92.070999, 16.0], [96.992897, 18.0], [101.024399, 60.0], [109.029602, 116.0], [115.003799, 160.0], [116.455299, 12.0], [119.050598, 38.0], [129.019394, 762.0], [133.029907, 25.0], [147.029999, 999.0], [151.003601, 17.0], [155.639496, 14.0], [161.024506, 119.0], [179.375702, 13.0], [231.9133, 13.0], [271.061188, 29.0], [299.743713, 13.0], [323.075104, 16.0], [358.961304, 15.0], [391.204102, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 43.9887 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E3_NEG:scan:373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347273", "EXTRACTSCAN": "25734", "SCANS": "25734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r9-9600000000-9b0b5f076576fe64fcec"}, "peaks": [[54.214401, 153.0], [55.566299, 131.0], [57.033199, 556.0], [59.0126, 869.0], [59.351398, 133.0], [69.033302, 253.0], [69.288597, 393.0], [69.292702, 398.0], [71.012497, 438.0], [72.991798, 359.0], [75.007401, 683.0], [75.636497, 124.0], [78.957703, 370.0], [85.028099, 387.0], [87.0075, 999.0], [87.043701, 319.0], [89.023003, 209.0], [96.779602, 321.0], [97.064301, 184.0], [99.0075, 473.0], [101.023102, 638.0], [105.033096, 249.0], [114.661598, 128.0], [115.038696, 571.0], [117.017799, 594.0], [129.246399, 147.0], [133.028, 508.0], [149.697403, 141.0], [159.028595, 375.0], [159.065704, 195.0], [177.018402, 374.0], [177.039307, 877.0], [177.075897, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 116.0996 Da; putative annotation: N/A; putative formula: C10H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_080:scan:3615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347274", "EXTRACTSCAN": "25735", "SCANS": "25735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9420000000-68c80e4f8188bdbb8f44"}, "peaks": [[57.033501, 605.0], [59.012901, 999.0], [71.012398, 171.0], [71.049202, 325.0], [72.992203, 412.0], [73.028297, 556.0], [83.0494, 281.0], [85.0289, 236.0], [87.007202, 786.0], [87.044403, 213.0], [96.959099, 237.0], [97.0653, 265.0], [99.044296, 216.0], [109.064796, 303.0], [111.044098, 194.0], [111.0802, 245.0], [123.080902, 208.0], [125.0961, 244.0], [126.905098, 215.0], [133.099701, 200.0], [149.094498, 222.0], [160.151306, 176.0], [163.111206, 199.0], [177.127808, 201.0], [203.143997, 200.0], [205.157806, 233.0], [229.160904, 204.0], [247.168594, 215.0], [265.177887, 311.0], [291.200409, 319.0], [353.167786, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 768.4038 Da; putative annotation: 20-Oxopregn-16-en-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->4)-[.beta.-D-glucopyranosyl-(1->2)]-.beta.-D-glucopyranoside; putative formula: C39H60O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8469:scan:417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347275", "EXTRACTSCAN": "25736", "SCANS": "25736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1920000107-7d3beb40a0968e3e0ea7"}, "peaks": [[71.013603, 28.0], [85.030602, 29.0], [87.008102, 14.0], [89.026802, 55.0], [99.008698, 23.0], [99.0457, 75.0], [101.023598, 221.0], [111.006203, 19.0], [113.023903, 164.0], [119.034401, 129.0], [125.023499, 128.0], [131.037201, 45.0], [141.014496, 23.0], [143.034302, 45.0], [145.052094, 14.0], [158.589996, 13.0], [159.031296, 42.0], [161.044907, 392.0], [179.056793, 278.0], [185.047104, 13.0], [185.114502, 15.0], [203.054001, 37.0], [221.067001, 201.0], [233.063995, 37.0], [245.073898, 26.0], [263.077606, 108.0], [281.086304, 42.0], [305.083008, 15.0], [323.111206, 40.0], [341.105713, 16.0], [383.111908, 31.0], [407.143188, 20.0], [415.280792, 28.0], [425.12851, 63.0], [485.149597, 21.0], [504.2052, 14.0], [577.333923, 18.0], [597.878479, 13.0], [639.333191, 22.0], [668.344971, 16.0], [739.393616, 189.0], [740.40271, 31.0], [800.476807, 14.0], [802.392029, 14.0], [899.824829, 13.0], [901.304993, 19.0], [901.445312, 999.0], [902.452271, 299.0], [903.461975, 20.0], [911.491028, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 974.5345 Da; putative annotation: N/A; putative formula: C64H70N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1153.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_BG2_01_3280:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347276", "EXTRACTSCAN": "25737", "SCANS": "25737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-b04bcd0eb82fa6c9de26"}, "peaks": [[71.447701, 18.0], [83.016197, 28.0], [89.026901, 41.0], [101.026497, 84.0], [113.023399, 243.0], [119.035004, 205.0], [125.033096, 41.0], [127.001404, 15.0], [130.018097, 27.0], [131.034103, 146.0], [143.030106, 81.0], [159.030899, 59.0], [161.045807, 426.0], [179.054199, 205.0], [179.153107, 15.0], [197.9944, 21.0], [221.068298, 181.0], [341.104401, 48.0], [348.045105, 30.0], [375.254486, 21.0], [448.970398, 49.0], [459.3909, 46.0], [503.071014, 37.0], [513.091492, 34.0], [551.064087, 28.0], [621.443115, 38.0], [698.40448, 49.0], [765.460693, 28.0], [783.475586, 77.0], [927.561279, 34.0], [944.519104, 16.0], [945.529297, 87.0], [946.544189, 21.0], [1106.028809, 20.0], [1107.600586, 999.0], [1107.827271, 27.0], [1107.892212, 14.0], [1108.609131, 507.0], [1109.599609, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 42.0101 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347277", "EXTRACTSCAN": "25738", "SCANS": "25738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0040-9130000000-eee801630ceec3a326d2"}, "peaks": [[50.183601, 28.0], [51.6703, 29.0], [59.012501, 280.0], [67.745697, 24.0], [70.2789, 33.0], [70.282303, 64.0], [71.012497, 172.0], [72.991798, 125.0], [73.028099, 66.0], [75.007401, 106.0], [78.957703, 164.0], [79.017502, 30.0], [79.956001, 391.0], [80.959099, 51.0], [80.963799, 999.0], [80.967598, 24.0], [83.012299, 54.0], [85.028, 145.0], [87.007301, 51.0], [97.028, 45.0], [97.047203, 27.0], [99.0075, 67.0], [101.023102, 151.0], [105.017899, 105.0], [113.023003, 98.0], [156.151703, 27.0], [191.037903, 26.0], [205.512299, 29.0], [216.910294, 189.0], [234.915298, 90.0], [234.991104, 56.0], [235.026398, 578.0], [235.044907, 79.0], [235.082306, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 176.1566 Da; putative annotation: N/A; putative formula: C13H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3D_neg:scan:4054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347278", "EXTRACTSCAN": "25739", "SCANS": "25739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1936000000-68269622e8216cf1af84"}, "peaks": [[53.275101, 18.0], [58.028599, 48.0], [72.008003, 33.0], [79.9384, 30.0], [85.086197, 18.0], [89.785004, 19.0], [91.054298, 110.0], [92.9944, 30.0], [95.990501, 21.0], [112.984497, 41.0], [137.059494, 34.0], [147.044205, 299.0], [148.046997, 26.0], [153.030701, 20.0], [163.038803, 66.0], [164.070801, 999.0], [164.083496, 18.0], [165.074203, 84.0], [181.049896, 102.0], [209.833298, 19.0], [210.185196, 47.0], [217.436798, 154.0], [222.184998, 64.0], [251.782104, 21.0], [254.985306, 147.0], [268.977295, 20.0], [290.985413, 54.0], [292.985992, 38.0], [293.214386, 24.0], [298.225494, 99.0], [298.992188, 24.0], [300.989105, 23.0], [315.161499, 25.0], [318.980286, 38.0], [338.986206, 37.0], [340.236206, 456.0], [340.983307, 81.0], [341.239197, 44.0], [358.239899, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 111.0336 Da; putative annotation: N/A; putative formula: C4H6N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347279", "EXTRACTSCAN": "25740", "SCANS": "25740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-7941000000-b2effab4490eb301dac4"}, "peaks": [[59.012798, 555.0], [71.012901, 640.0], [72.992104, 999.0], [73.028397, 234.0], [75.007797, 221.0], [79.956299, 395.0], [80.964104, 581.0], [85.028503, 408.0], [87.007698, 719.0], [89.023399, 292.0], [97.028397, 345.0], [99.007599, 293.0], [99.044197, 210.0], [99.924797, 279.0], [100.039299, 296.0], [101.023399, 314.0], [103.919197, 885.0], [110.023697, 277.0], [111.044098, 350.0], [113.023399, 317.0], [115.919701, 234.0], [116.927498, 215.0], [123.044197, 284.0], [124.039299, 370.0], [126.054901, 218.0], [127.039101, 209.0], [129.018204, 280.0], [138.055206, 214.0], [139.0392, 285.0], [145.013397, 249.0], [146.960205, 230.0], [166.050201, 215.0], [168.065994, 526.0], [174.955399, 659.0], [180.065903, 238.0], [184.060898, 424.0], [208.061096, 398.0], [215.082001, 561.0], [217.098099, 221.0], [218.081406, 250.0], [226.071793, 381.0], [235.926102, 604.0], [240.087799, 226.0], [259.108704, 277.0], [261.019592, 312.0], [261.088196, 309.0], [261.123993, 307.0], [303.053986, 226.0], [303.071686, 515.0], [303.096985, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 204.0662 Da; putative annotation: N/A; putative formula: C7H13N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347280", "EXTRACTSCAN": "25741", "SCANS": "25741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mr-6913100000-6136aa74336323e938a6"}, "peaks": [[57.068001, 319.0], [69.1689, 391.0], [71.012703, 635.0], [72.410896, 356.0], [77.469803, 378.0], [78.713402, 426.0], [89.023399, 999.0], [101.024002, 466.0], [103.541199, 374.0], [113.023102, 766.0], [114.821602, 521.0], [120.304497, 413.0], [139.555206, 413.0], [146.617599, 366.0], [149.044403, 541.0], [162.419998, 465.0], [199.3302, 429.0], [221.066299, 650.0], [326.094696, 443.0], [329.175415, 384.0], [337.856201, 384.0], [382.057709, 418.0], [409.627197, 377.0], [426.041595, 439.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 204.0106 Da; putative annotation: N/A; putative formula: C8H4N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347281", "EXTRACTSCAN": "25742", "SCANS": "25742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9433000000-5edf68e5c31037d4c227"}, "peaks": [[53.667301, 190.0], [58.665298, 190.0], [59.014099, 999.0], [71.014198, 625.0], [72.994003, 205.0], [88.744202, 215.0], [96.0681, 211.0], [101.024696, 305.0], [161.0457, 521.0], [178.473907, 244.0], [185.955994, 208.0], [200.970596, 256.0], [216.610504, 235.0], [218.625107, 238.0], [233.040802, 290.0], [323.054901, 651.0], [381.073914, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 308.1114 Da; putative annotation: N/A; putative formula: C13H24O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347282", "EXTRACTSCAN": "25743", "SCANS": "25743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009f-9620000000-464262234be925b30ed3"}, "peaks": [[59.0131, 235.0], [71.012802, 320.0], [72.992203, 290.0], [75.007896, 446.0], [85.028801, 377.0], [87.007797, 486.0], [96.959396, 341.0], [101.023499, 181.0], [113.023804, 321.0], [131.065002, 209.0], [145.047806, 215.0], [193.071106, 999.0], [214.713806, 200.0], [225.617004, 260.0], [244.552994, 184.0], [419.734009, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 70.0418 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347283", "EXTRACTSCAN": "25744", "SCANS": "25744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9480000000-1b1a7cdef2bdbfd4170b"}, "peaks": [[51.565498, 38.0], [57.0336, 82.0], [59.012901, 236.0], [67.776497, 37.0], [69.0336, 67.0], [71.012901, 133.0], [72.992302, 114.0], [73.028702, 184.0], [75.007896, 270.0], [76.772797, 36.0], [81.033302, 35.0], [83.049103, 53.0], [85.028397, 99.0], [87.008102, 75.0], [87.043999, 215.0], [95.049103, 64.0], [97.028503, 239.0], [98.467697, 35.0], [99.044296, 135.0], [99.366501, 34.0], [101.023201, 90.0], [101.183998, 34.0], [109.064796, 46.0], [111.044701, 54.0], [113.023499, 53.0], [113.059898, 71.0], [115.039001, 223.0], [125.024002, 64.0], [125.059898, 124.0], [127.039497, 69.0], [129.055099, 62.0], [134.0466, 50.0], [135.050003, 39.0], [138.522293, 40.0], [139.039597, 35.0], [141.055695, 35.0], [169.953293, 38.0], [175.162201, 41.0], [215.091904, 163.0], [225.651199, 85.0], [233.066406, 137.0], [233.102493, 999.0], [233.121597, 53.0], [233.153702, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,4-Dimethyl-L-glutamic acid (delta mass: 27.0101 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:2150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347284", "EXTRACTSCAN": "25745", "SCANS": "25745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0910000000-1237503518a66daf20db"}, "peaks": [[82.064301, 15.0], [83.0485, 13.0], [87.006897, 13.0], [87.043503, 23.0], [113.059196, 63.0], [130.0858, 999.0], [139.038696, 11.0], [139.086395, 19.0], [139.111298, 57.0], [141.981293, 23.0], [155.081406, 30.0], [156.065308, 417.0], [157.096893, 441.0], [158.080795, 21.0], [201.011993, 36.0], [201.087402, 263.0], [201.111893, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 321.0846 Da; putative annotation: N/A; putative formula: C15H15NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347285", "EXTRACTSCAN": "25746", "SCANS": "25746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-8911100000-8f3f328964c3ac612930"}, "peaks": [[71.012604, 614.0], [72.991699, 216.0], [83.012497, 81.0], [84.020401, 130.0], [85.028297, 999.0], [87.0075, 86.0], [87.923897, 45.0], [89.023201, 681.0], [96.9589, 346.0], [99.007401, 110.0], [99.924599, 573.0], [101.023201, 561.0], [101.9235, 130.0], [102.922096, 49.0], [102.931297, 116.0], [103.918999, 505.0], [104.926697, 125.0], [111.007401, 89.0], [113.023399, 237.0], [115.919403, 164.0], [116.927299, 119.0], [119.033699, 80.0], [125.023201, 121.0], [129.017899, 97.0], [131.0336, 195.0], [132.921799, 168.0], [141.934998, 80.0], [143.033798, 48.0], [146.937393, 97.0], [147.028503, 111.0], [149.044205, 185.0], [158.937302, 96.0], [161.044907, 280.0], [163.039001, 114.0], [191.019806, 184.0], [191.055405, 81.0], [193.050507, 173.0], [209.029999, 442.0], [250.9422, 139.0], [260.99231, 47.0], [290.075989, 113.0], [305.161713, 149.0], [339.053497, 122.0], [347.032806, 197.0], [400.058289, 98.0], [401.065704, 120.0], [418.067688, 100.0], [419.075806, 116.0], [437.203308, 108.0], [454.093597, 119.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 540.3687 Da; putative annotation: N/A; putative formula: C32H52N4O-1S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:3758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347286", "EXTRACTSCAN": "25747", "SCANS": "25747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9773100000-d08202fe521c7b5ec8fa"}, "peaks": [[59.012798, 999.0], [68.599602, 117.0], [71.012901, 614.0], [73.028397, 195.0], [74.473999, 129.0], [74.783096, 141.0], [74.785896, 126.0], [85.028503, 155.0], [87.007797, 168.0], [89.023499, 545.0], [91.942596, 222.0], [94.076202, 135.0], [101.023499, 563.0], [113.023598, 276.0], [116.3647, 164.0], [125.023697, 171.0], [125.096298, 824.0], [132.718796, 114.0], [141.283005, 114.0], [143.034302, 212.0], [187.097198, 436.0], [209.509903, 403.0], [213.753296, 147.0], [221.219894, 122.0], [226.092102, 134.0], [235.082001, 207.0], [255.233093, 975.0], [256.236511, 321.0], [267.700409, 137.0], [282.847992, 121.0], [295.228607, 342.0], [296.232788, 142.0], [303.503815, 206.0], [397.13681, 660.0], [397.160797, 138.0], [398.139587, 350.0], [403.753998, 151.0], [415.147888, 134.0], [492.821991, 111.0], [515.907288, 151.0], [556.096008, 132.0], [697.294617, 172.0], [701.409302, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3S_2349_Tetrahydro_1h_pyrido_34b_indole_carboxylic_acid (delta mass: 45.9916 Da; putative annotation: N/A; putative formula: CH2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P22:scan:33717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347287", "EXTRACTSCAN": "25748", "SCANS": "25748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0920000000-bceaa9a8a9bbf4775f79"}, "peaks": [[116.069801, 365.0], [125.430603, 47.0], [155.078903, 615.0], [171.0784, 294.0], [171.080505, 999.0], [215.072998, 232.0], [244.042892, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 648.3786 Da; putative annotation: N/A; putative formula: C39H48N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G7_BG7_01_3285:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347288", "EXTRACTSCAN": "25749", "SCANS": "25749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0201009000-7b9d0aaa2f4e67a5c3e3"}, "peaks": [[89.024002, 13.0], [101.026001, 32.0], [113.023804, 48.0], [119.034203, 37.0], [125.024803, 28.0], [131.0354, 86.0], [143.034805, 24.0], [161.045303, 26.0], [179.056107, 104.0], [221.069504, 74.0], [263.076996, 24.0], [323.101013, 247.0], [324.110291, 12.0], [619.384827, 999.0], [620.389526, 176.0], [943.496277, 81.0], [944.505676, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONATE (delta mass: 244.1831 Da; putative annotation: N/A; putative formula: C10H24N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ160_neg_1:scan:3481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347289", "EXTRACTSCAN": "25750", "SCANS": "25750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07br-9542300000-86dd08ec9948e0a54415"}, "peaks": [[53.215099, 107.0], [57.033501, 270.0], [59.012699, 511.0], [65.7826, 111.0], [71.012497, 167.0], [72.991898, 177.0], [73.028397, 160.0], [75.0075, 185.0], [78.917801, 151.0], [79.956001, 156.0], [80.915703, 137.0], [80.964203, 201.0], [83.048897, 128.0], [85.028099, 421.0], [87.007401, 236.0], [96.959, 360.0], [97.064697, 126.0], [99.008003, 174.0], [102.723, 116.0], [103.002502, 147.0], [109.064903, 116.0], [111.079803, 136.0], [113.023399, 750.0], [115.039001, 148.0], [117.0177, 206.0], [126.903702, 438.0], [131.149902, 116.0], [147.119507, 152.0], [155.510193, 124.0], [219.138794, 316.0], [219.4216, 747.0], [219.840805, 108.0], [227.2948, 111.0], [261.184906, 293.0], [287.200714, 137.0], [303.145111, 234.0], [303.181, 114.0], [331.228485, 166.0], [349.201691, 149.0], [393.232513, 263.0], [402.826385, 138.0], [418.962494, 169.0], [437.222412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxy-5-methoxyphenyl)-7-(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 175.0478 Da; putative annotation: N/A; putative formula: C6H9NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "534.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_E9:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347290", "EXTRACTSCAN": "25751", "SCANS": "25751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-8219500000-9dbb24e32d861d5ef7b3"}, "peaks": [[57.173401, 139.0], [58.670898, 115.0], [59.013199, 257.0], [62.689301, 130.0], [69.842903, 135.0], [71.0131, 237.0], [85.8255, 133.0], [86.849701, 130.0], [89.0242, 342.0], [105.668701, 142.0], [108.107101, 140.0], [145.424301, 132.0], [205.367599, 159.0], [268.206604, 163.0], [327.124512, 403.0], [344.127106, 236.0], [359.150696, 999.0], [491.191895, 983.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 222.0734 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096927_n:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347291", "EXTRACTSCAN": "25752", "SCANS": "25752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-6419010000-8e3fb717c69acce4cb73"}, "peaks": [[50.7966, 22.0], [51.4575, 27.0], [56.9473, 26.0], [57.0331, 58.0], [59.012402, 295.0], [66.336304, 31.0], [66.941803, 30.0], [67.827904, 28.0], [71.012299, 218.0], [73.028, 72.0], [77.867996, 30.0], [78.957397, 31.0], [83.012299, 39.0], [85.027802, 48.0], [89.022903, 181.0], [93.063004, 34.0], [99.0075, 49.0], [100.014702, 34.0], [101.023003, 196.0], [113.023102, 96.0], [119.033897, 68.0], [121.028297, 150.0], [133.106903, 32.0], [149.059601, 39.0], [161.0439, 39.0], [166.026794, 43.0], [167.070099, 71.0], [181.050003, 62.0], [197.0448, 53.0], [199.133804, 38.0], [225.075607, 53.0], [235.032593, 37.0], [243.123993, 143.0], [273.319794, 39.0], [326.116486, 38.0], [330.113403, 67.0], [342.111389, 41.0], [344.125885, 71.0], [345.134613, 999.0], [357.132996, 211.0], [359.150696, 247.0], [374.138611, 60.0], [389.163788, 41.0], [404.146088, 54.0], [405.148895, 49.0], [486.125702, 41.0], [521.205994, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 94.0419 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347292", "EXTRACTSCAN": "25753", "SCANS": "25753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pki-9602000000-0b69896fb792d053c97a"}, "peaks": [[57.033501, 469.0], [59.012798, 894.0], [71.012802, 289.0], [72.991997, 252.0], [73.028297, 394.0], [75.007599, 315.0], [78.958, 523.0], [83.049301, 120.0], [85.028503, 178.0], [87.007698, 999.0], [87.043701, 150.0], [89.023201, 189.0], [95.049202, 142.0], [97.028, 97.0], [97.064796, 252.0], [99.043999, 284.0], [101.0233, 129.0], [109.065102, 98.0], [111.0075, 123.0], [111.044098, 271.0], [111.080101, 106.0], [113.023499, 239.0], [113.0597, 266.0], [116.927498, 128.0], [118.898399, 112.0], [123.080803, 147.0], [125.060402, 123.0], [127.038597, 136.0], [134.893707, 113.0], [137.059799, 132.0], [139.076096, 169.0], [139.112106, 146.0], [143.070206, 125.0], [145.049103, 146.0], [155.070602, 118.0], [155.106705, 108.0], [160.841797, 112.0], [165.090897, 148.0], [167.070404, 126.0], [181.086105, 107.0], [183.102798, 133.0], [197.1185, 109.0], [199.096802, 216.0], [224.644608, 151.0], [241.144104, 113.0], [243.087097, 192.0], [243.122406, 129.0], [303.1073, 628.0], [303.145905, 550.0], [303.182098, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 138.0318 Da; putative annotation: N/A; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:2631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347293", "EXTRACTSCAN": "25754", "SCANS": "25754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3910000000-39f20492592203751d48"}, "peaks": [[53.5611, 29.0], [57.0331, 68.0], [59.012501, 284.0], [71.012398, 180.0], [74.0233, 55.0], [75.007301, 62.0], [79.955704, 43.0], [83.048698, 44.0], [85.027901, 344.0], [87.007103, 93.0], [89.022903, 76.0], [89.079498, 31.0], [93.612198, 34.0], [95.012398, 90.0], [99.007401, 103.0], [100.002502, 999.0], [101.005798, 349.0], [113.023003, 453.0], [134.035904, 230.0], [135.039307, 395.0], [149.059601, 440.0], [150.063004, 994.0], [155.034103, 314.0], [176.042801, 145.0], [193.146606, 38.0], [216.921402, 106.0], [236.069107, 53.0], [251.054092, 86.0], [251.072906, 100.0], [251.093201, 158.0], [282.102295, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 169.0464 Da; putative annotation: N/A; putative formula: C2H3N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El15644_21:scan:6037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347294", "EXTRACTSCAN": "25755", "SCANS": "25755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1921000000-51f44a0251f9233f501a"}, "peaks": [[71.012901, 51.0], [88.039299, 45.0], [95.023804, 21.0], [96.008003, 338.0], [110.023399, 25.0], [111.018997, 28.0], [113.0345, 592.0], [113.043602, 21.0], [114.018402, 189.0], [114.038498, 27.0], [115.002602, 287.0], [123.055702, 37.0], [130.0616, 25.0], [131.021606, 20.0], [131.033798, 36.0], [131.045197, 999.0], [131.062302, 23.0], [131.074493, 19.0], [132.029404, 221.0], [132.048401, 26.0], [141.065598, 41.0], [145.060593, 56.0], [154.014206, 29.0], [154.061203, 28.0], [165.038101, 26.0], [167.045105, 46.0], [168.029205, 236.0], [185.056396, 55.0], [193.026001, 21.0], [195.049896, 69.0], [198.040802, 19.0], [204.086899, 20.0], [210.051804, 72.0], [211.034393, 19.0], [212.019302, 348.0], [218.621704, 24.0], [227.075699, 26.0], [228.061905, 229.0], [229.046204, 62.0], [233.104004, 21.0], [281.11441, 37.0], [282.066895, 28.0], [317.164093, 21.0], [326.060699, 149.0], [327.064606, 23.0], [343.090088, 44.0], [344.071411, 260.0], [361.172211, 19.0], [362.085205, 22.0], [362.186707, 104.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,7-Dihydroxy-2,6,8-trimethylchromone\"\" (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_31LM_BESC-331-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run178:scan:3411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347295", "EXTRACTSCAN": "25756", "SCANS": "25756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0171-0890000000-a83222e451c8fe2bdc41"}, "peaks": [[59.0131, 35.0], [119.0504, 13.0], [120.996498, 16.0], [133.065796, 44.0], [147.045303, 14.0], [149.097198, 596.0], [159.045303, 12.0], [173.061005, 41.0], [175.076401, 623.0], [193.086899, 160.0], [219.066193, 999.0], [236.972397, 15.0], [237.077103, 612.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 64.4494 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S013:scan:10374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347296", "EXTRACTSCAN": "25757", "SCANS": "25757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0940000000-030fcfbd49aa8b393dd1"}, "peaks": [[108.019501, 197.0], [108.029602, 39.0], [108.048203, 79.0], [109.023697, 79.0], [109.028999, 66.0], [122.0373, 84.0], [124.007797, 212.0], [151.040604, 999.0], [152.043106, 93.0], [174.0392, 100.0], [194.085999, 35.0], [197.122894, 36.0], [229.102295, 153.0], [230.995193, 593.0], [231.100693, 39.0], [231.997604, 57.0], [232.026199, 77.0], [232.040207, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 500.1494 Da; putative annotation: N/A; putative formula: C22H28O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8469:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347297", "EXTRACTSCAN": "25758", "SCANS": "25758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000200-ba6dca7e7e5652fd2942"}, "peaks": [[70.636703, 27.0], [72.103203, 25.0], [85.081902, 22.0], [93.463799, 15.0], [101.024803, 379.0], [105.038399, 15.0], [107.926804, 21.0], [111.0448, 15.0], [122.978897, 68.0], [123.045403, 704.0], [124.102997, 17.0], [131.0504, 27.0], [132.019897, 35.0], [134.036407, 336.0], [147.044998, 105.0], [149.017502, 34.0], [149.058807, 57.0], [160.016205, 538.0], [167.026901, 34.0], [175.040802, 940.0], [177.3116, 13.0], [183.043594, 15.0], [193.0513, 860.0], [202.026596, 15.0], [205.054993, 25.0], [207.062607, 220.0], [208.073898, 15.0], [211.057205, 26.0], [225.076996, 739.0], [226.075302, 14.0], [235.064102, 77.0], [265.075409, 22.0], [295.105194, 76.0], [337.092987, 31.0], [355.107513, 32.0], [367.095093, 16.0], [397.106903, 151.0], [401.117889, 18.0], [427.126404, 15.0], [430.020386, 22.0], [439.13089, 53.0], [499.147614, 246.0], [517.606018, 14.0], [549.191284, 13.0], [569.150085, 13.0], [649.216003, 90.0], [665.214417, 38.0], [693.201294, 89.0], [710.282227, 28.0], [725.232483, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylquinolin-2-ol (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347298", "EXTRACTSCAN": "25759", "SCANS": "25759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-928725c62c9f020865a1"}, "peaks": [[116.051804, 246.0], [130.070496, 999.0], [157.052002, 143.0], [158.058395, 287.0], [172.073105, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1121.7201 Da; putative annotation: N/A; putative formula: C63H91N15O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1300.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:5818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347299", "EXTRACTSCAN": "25760", "SCANS": "25760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1902000000-98e2c3e2f3081df1b120"}, "peaks": [[81.586197, 141.0], [89.023499, 246.0], [98.194702, 153.0], [100.039703, 180.0], [101.023399, 453.0], [113.023804, 999.0], [119.034302, 261.0], [134.993607, 168.0], [135.097198, 139.0], [143.033401, 177.0], [152.270996, 144.0], [161.044693, 357.0], [177.949203, 168.0], [179.055603, 161.0], [305.02771, 543.0], [305.069885, 302.0], [458.757812, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cephalexin (delta mass: 156.0448 Da; putative annotation: N/A; putative formula: C6H9N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:4381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347300", "EXTRACTSCAN": "25761", "SCANS": "25761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0109500000-a203a095796554669809"}, "peaks": [[51.001099, 44.0], [51.5653, 48.0], [64.001099, 43.0], [67.478699, 42.0], [125.814796, 47.0], [145.316193, 45.0], [162.894501, 229.0], [302.093506, 110.0], [345.079895, 403.0], [346.083496, 999.0], [348.025787, 48.0], [370.089294, 57.0], [370.155914, 132.0], [372.097992, 61.0], [389.073212, 145.0], [390.0737, 515.0], [413.139709, 248.0], [414.146393, 888.0], [435.184296, 132.0], [458.137787, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 342.0958 Da; putative annotation: N/A; putative formula: C8H18N6O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.314000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098430_n:scan:1300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347301", "EXTRACTSCAN": "25762", "SCANS": "25762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-5955001000-22797bd0c42cc815c5a6"}, "peaks": [[50.202202, 129.0], [56.777599, 121.0], [59.012299, 132.0], [59.789299, 144.0], [71.012001, 127.0], [95.048798, 268.0], [121.064301, 242.0], [122.481796, 166.0], [193.694397, 163.0], [197.044006, 999.0], [299.13681, 159.0], [299.165314, 804.0], [332.314911, 156.0], [341.087708, 774.0], [641.260803, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 82.0054 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096887_n:scan:164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347302", "EXTRACTSCAN": "25763", "SCANS": "25763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-4920000000-0f6d78ba233f5fb72c89"}, "peaks": [[59.012402, 179.0], [69.032997, 218.0], [71.012299, 324.0], [72.9916, 226.0], [78.957703, 130.0], [81.033096, 193.0], [83.012398, 139.0], [83.048698, 245.0], [93.033203, 153.0], [95.012497, 256.0], [95.048599, 221.0], [96.958603, 165.0], [97.028, 315.0], [99.007301, 263.0], [99.043701, 183.0], [101.022903, 166.0], [109.028099, 327.0], [109.064301, 197.0], [110.0233, 535.0], [111.007301, 139.0], [111.0438, 456.0], [111.080299, 163.0], [113.022797, 215.0], [115.002403, 124.0], [117.018097, 177.0], [125.023201, 252.0], [125.059502, 199.0], [127.038902, 146.0], [127.050102, 352.0], [128.034103, 181.0], [137.023407, 368.0], [137.059402, 516.0], [139.039307, 271.0], [153.018097, 181.0], [153.054398, 159.0], [155.033997, 310.0], [155.070206, 220.0], [167.033905, 145.0], [169.049896, 130.0], [171.029205, 214.0], [181.013702, 179.0], [181.049805, 344.0], [183.029404, 105.0], [199.023605, 155.0], [199.060898, 263.0], [200.056, 133.0], [225.004898, 120.0], [225.040894, 261.0], [243.014603, 464.0], [243.049896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 180.593 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.571000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:3209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347303", "EXTRACTSCAN": "25764", "SCANS": "25764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-2942400000-99b45f16d6bdbca571e8"}, "peaks": [[78.958801, 328.0], [96.0075, 40.0], [96.969002, 152.0], [113.034401, 11.0], [127.052696, 35.0], [128.035004, 169.0], [134.035004, 36.0], [134.048004, 999.0], [158.923706, 214.0], [174.9823, 75.0], [176.931107, 82.0], [185.056305, 63.0], [192.988205, 93.0], [211.001297, 403.0], [256.091492, 148.0], [257.133209, 49.0], [272.964905, 51.0], [290.971802, 219.0], [310.027191, 36.0], [322.052612, 55.0], [328.043701, 252.0], [346.049896, 57.0], [346.066895, 19.0], [402.014008, 124.0], [408.004211, 21.0], [434.052307, 64.0], [471.174103, 67.0], [472.175598, 134.0], [489.187714, 137.0], [489.572205, 285.0], [489.692688, 68.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,5-ANHYDRO-GLUCITOL\"\" (delta mass: 198.0295 Da; putative annotation: N/A; putative formula: C5H11O6P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:99", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347304", "EXTRACTSCAN": "25765", "SCANS": "25765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9306000000-15649d5aa9e6db7c0f42"}, "peaks": [[57.567699, 82.0], [59.012501, 239.0], [63.771099, 78.0], [69.033401, 137.0], [70.871002, 155.0], [71.012604, 180.0], [78.957703, 195.0], [83.012604, 95.0], [85.028198, 83.0], [88.039101, 92.0], [96.908501, 80.0], [96.959, 247.0], [96.9683, 98.0], [99.007599, 224.0], [101.023102, 212.0], [139.002594, 85.0], [155.082199, 92.0], [163.037994, 79.0], [163.059692, 244.0], [204.6465, 76.0], [271.094391, 142.0], [332.609589, 84.0], [361.04361, 291.0], [361.087799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of fructose 6-phosphate - 30.0 eV (delta mass: 690.5117 Da; putative annotation: N/A; putative formula: C38H76O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "949.534000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2co_neg:scan:10808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347305", "EXTRACTSCAN": "25766", "SCANS": "25766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-6190100020-0b71e74e73c603f23fb7"}, "peaks": [[66.670502, 77.0], [68.146004, 56.0], [77.348297, 63.0], [78.958099, 180.0], [92.220901, 466.0], [96.959099, 999.0], [110.114799, 66.0], [117.127502, 63.0], [121.920097, 65.0], [131.022705, 67.0], [152.994598, 223.0], [165.130905, 69.0], [203.610306, 75.0], [222.952499, 75.0], [222.999496, 174.0], [241.010498, 607.0], [250.567596, 73.0], [255.231506, 201.0], [256.128204, 76.0], [269.245697, 380.0], [297.035095, 98.0], [297.27829, 789.0], [433.269806, 283.0], [468.470306, 84.0], [595.321594, 264.0], [821.910828, 86.0], [851.558289, 253.0], [865.572021, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 104.0561 Da; putative annotation: N/A; putative formula: C3H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:3183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347306", "EXTRACTSCAN": "25767", "SCANS": "25767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9313000000-242a682c8fc1501b6179"}, "peaks": [[50.228298, 57.0], [55.574799, 72.0], [56.9067, 67.0], [59.0121, 428.0], [63.857101, 63.0], [69.684196, 63.0], [71.0121, 999.0], [73.027603, 106.0], [83.0121, 72.0], [85.027802, 163.0], [87.006897, 91.0], [89.022697, 183.0], [101.0224, 344.0], [113.022598, 127.0], [128.185394, 74.0], [161.043793, 168.0], [199.121902, 84.0], [235.081802, 321.0], [311.4263, 90.0], [367.123993, 898.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 166.0037 Da; putative annotation: N/A; putative formula: C5H11PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_12:scan:472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347307", "EXTRACTSCAN": "25768", "SCANS": "25768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02di-9645000000-d3254a817d52e1d48e1e"}, "peaks": [[56.679199, 107.0], [57.033501, 118.0], [57.251099, 105.0], [58.0289, 134.0], [59.0131, 141.0], [71.012802, 239.0], [72.677498, 101.0], [72.991997, 154.0], [73.028603, 182.0], [78.957802, 284.0], [80.964104, 395.0], [85.028297, 134.0], [87.007797, 272.0], [99.007401, 143.0], [106.781097, 112.0], [113.023499, 117.0], [122.8116, 121.0], [146.061203, 116.0], [151.075806, 169.0], [163.060303, 999.0], [179.065994, 129.0], [187.111404, 140.0], [219.709, 320.0], [219.735703, 540.0], [241.106995, 119.0], [285.131714, 150.0], [293.117004, 136.0], [329.047607, 179.0], [329.085297, 496.0], [329.124115, 874.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 600.3721 Da; putative annotation: 9-{[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid; putative formula: C39H52O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1265.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_RA2_01_8351:scan:424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347308", "EXTRACTSCAN": "25769", "SCANS": "25769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2442209000-959499551bb8ad088bfb"}, "peaks": [[71.015602, 20.0], [85.029503, 32.0], [89.025497, 90.0], [99.009102, 28.0], [101.023102, 38.0], [109.029297, 14.0], [113.024696, 147.0], [119.0355, 90.0], [125.024498, 49.0], [131.0345, 65.0], [137.024399, 39.0], [143.033905, 39.0], [149.044693, 32.0], [155.031403, 13.0], [161.0466, 205.0], [179.058105, 126.0], [185.076599, 11.0], [204.561798, 10.0], [221.066803, 323.0], [261.024292, 10.0], [263.074799, 117.0], [297.239685, 10.0], [323.098297, 13.0], [341.005615, 13.0], [365.109711, 32.0], [383.120209, 331.0], [384.128906, 45.0], [423.326508, 329.0], [424.325195, 40.0], [467.144897, 32.0], [485.151398, 50.0], [617.371704, 999.0], [618.372986, 228.0], [619.370117, 12.0], [631.390503, 14.0], [647.206177, 301.0], [648.208679, 41.0], [683.353699, 10.0], [701.398315, 44.0], [702.375427, 15.0], [974.760193, 13.0], [1085.512085, 166.0], [1086.52063, 81.0], [1087.526367, 11.0], [1265.581421, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 84.021 Da; putative annotation: (2E)-4-Hydroxybut-2-enoic acid; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060151:scan:1033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347309", "EXTRACTSCAN": "25770", "SCANS": "25770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rb-0491000000-597754c611d8b5ecd685"}, "peaks": [[80.192802, 38.0], [87.230202, 39.0], [109.291298, 36.0], [118.405098, 37.0], [121.979698, 36.0], [131.436096, 37.0], [131.451599, 59.0], [131.473297, 63.0], [131.478607, 57.0], [131.484497, 102.0], [131.490906, 147.0], [131.496597, 49.0], [131.501404, 119.0], [131.510193, 143.0], [131.522705, 54.0], [131.539902, 54.0], [135.628998, 34.0], [137.024307, 162.0], [138.363297, 37.0], [139.0401, 56.0], [144.799301, 39.0], [164.010498, 36.0], [164.525299, 36.0], [165.019104, 107.0], [166.027298, 75.0], [179.034195, 53.0], [193.050201, 62.0], [198.780106, 60.0], [199.509399, 34.0], [205.2267, 34.0], [223.150208, 35.0], [231.241501, 41.0], [232.072998, 70.0], [234.052307, 98.0], [247.097, 617.0], [248.100998, 67.0], [249.076508, 663.0], [250.079407, 47.0], [265.106903, 62.0], [274.084198, 663.0], [275.056, 64.0], [275.087189, 56.0], [277.703491, 36.0], [289.107788, 999.0], [290.111298, 138.0], [291.087189, 233.0], [298.39621, 37.0], [315.0867, 575.0], [316.089386, 53.0], [318.0737, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 162.0551 Da; putative annotation: D-Fructose; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347310", "EXTRACTSCAN": "25771", "SCANS": "25771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7930000000-7da1fe59c21467ed8f6b"}, "peaks": [[43.016701, 113.0], [45.001499, 113.0], [57.032101, 97.0], [59.011398, 829.0], [62.1483, 97.0], [62.256901, 97.0], [69.034203, 97.0], [71.011101, 340.0], [72.696701, 97.0], [73.0326, 567.0], [73.273003, 97.0], [78.953697, 97.0], [81.0327, 113.0], [83.011902, 227.0], [84.999298, 113.0], [89.023598, 227.0], [95.0084, 97.0], [97.025902, 567.0], [99.007202, 97.0], [100.040497, 894.0], [101.021202, 902.0], [103.143997, 97.0], [105.0121, 97.0], [108.290604, 97.0], [112.049103, 227.0], [113.018097, 227.0], [115.0411, 113.0], [119.031898, 567.0], [125.020897, 227.0], [128.033905, 227.0], [136.037903, 113.0], [140.514603, 97.0], [142.051407, 113.0], [143.036407, 227.0], [160.053497, 97.0], [161.052505, 113.0], [168.059692, 113.0], [196.056107, 97.0], [202.071899, 724.0], [214.040894, 97.0], [262.089905, 999.0], [263.575409, 97.0], [265.303192, 97.0], [304.098785, 227.0], [330.054413, 97.0], [382.0242, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 245.1446 Da; putative annotation: N/A; putative formula: C14H20N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_23_Top10_posneg:scan:596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347311", "EXTRACTSCAN": "25772", "SCANS": "25772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9420800000-857604bca09ef69d8671"}, "peaks": [[71.013199, 165.0], [71.013496, 245.0], [71.013702, 228.0], [71.014, 141.0], [72.992401, 91.0], [72.992699, 149.0], [72.992996, 175.0], [72.993301, 124.0], [75.007896, 234.0], [75.008301, 401.0], [75.008598, 527.0], [75.008904, 414.0], [75.009201, 241.0], [85.0289, 129.0], [85.029297, 204.0], [85.029602, 214.0], [85.029999, 140.0], [99.008202, 97.0], [99.008698, 141.0], [99.009201, 128.0], [113.023003, 112.0], [113.023598, 238.0], [113.024101, 373.0], [113.024696, 384.0], [113.025299, 251.0], [113.025902, 122.0], [159.031097, 89.0], [159.032104, 144.0], [159.033005, 159.0], [159.033997, 109.0], [186.055695, 122.0], [186.0569, 122.0], [204.064301, 86.0], [204.065598, 142.0], [204.067001, 163.0], [204.068405, 113.0], [248.129593, 106.0], [262.143097, 147.0], [262.145111, 201.0], [262.147186, 166.0], [262.1492, 98.0], [376.177704, 94.0], [420.167511, 88.0], [438.164215, 143.0], [438.16861, 437.0], [438.172913, 756.0], [438.177307, 999.0], [438.18161, 797.0], [438.186005, 473.0], [438.190308, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 146.1097 Da; putative annotation: N/A; putative formula: C11H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_087:scan:3616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347312", "EXTRACTSCAN": "25773", "SCANS": "25773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9240000000-8bb21e1d960754d2f381"}, "peaks": [[57.033501, 657.0], [59.012699, 773.0], [71.049202, 255.0], [73.028702, 458.0], [78.917702, 294.0], [80.915901, 251.0], [83.0495, 332.0], [85.028, 243.0], [87.006897, 328.0], [95.049103, 342.0], [97.064796, 252.0], [137.0961, 238.0], [163.110703, 248.0], [175.112198, 289.0], [191.142899, 427.0], [217.1586, 545.0], [235.1689, 999.0], [279.153687, 529.0], [323.168396, 382.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 230.0947 Da; putative annotation: N/A; putative formula: C7H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:1756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347313", "EXTRACTSCAN": "25774", "SCANS": "25774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-062i-9741100000-c81d4a7cb02ad8289659"}, "peaks": [[59.012901, 567.0], [71.012802, 264.0], [72.992302, 535.0], [73.028503, 648.0], [75.007896, 357.0], [81.033897, 231.0], [83.013199, 215.0], [85.028801, 303.0], [87.008003, 323.0], [90.820198, 162.0], [95.049599, 236.0], [97.028099, 298.0], [99.044502, 259.0], [99.341904, 149.0], [101.023201, 288.0], [109.029198, 344.0], [111.007698, 282.0], [111.044403, 210.0], [113.023804, 213.0], [121.065498, 152.0], [125.059998, 270.0], [135.044495, 215.0], [137.059692, 311.0], [141.055405, 258.0], [149.060501, 230.0], [161.059296, 215.0], [163.040604, 175.0], [171.082001, 171.0], [177.055405, 210.0], [187.075607, 230.0], [189.093307, 235.0], [201.129196, 210.0], [215.072098, 220.0], [225.734406, 380.0], [229.088898, 223.0], [229.123703, 201.0], [243.101105, 317.0], [245.082993, 230.0], [271.099701, 181.0], [287.129303, 241.0], [329.141113, 201.0], [347.151398, 225.0], [391.141693, 231.0], [467.150696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 228.1335 Da; putative annotation: N/A; putative formula: C8H16N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:1268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347314", "EXTRACTSCAN": "25775", "SCANS": "25775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02a9-3920000000-d2e3ca9650015b4a034d"}, "peaks": [[68.997299, 654.0], [92.024597, 252.0], [112.987, 743.0], [134.021103, 152.0], [135.0298, 999.0], [183.061005, 355.0], [279.05249, 292.0], [283.136902, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptane-3,5-diol (delta mass: 30.0107 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:PB_2023_07_04_NEG:scan:1855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347315", "EXTRACTSCAN": "25776", "SCANS": "25776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0039000000-3241199308e0c1e76abc"}, "peaks": [[57.0336, 12.0], [73.028297, 10.0], [78.7882, 11.0], [143.049301, 16.0], [183.080704, 15.0], [201.091705, 19.0], [213.128098, 23.0], [253.159897, 133.0], [257.1185, 26.0], [271.170685, 90.0], [297.149902, 187.0], [301.180786, 13.0], [315.160309, 999.0], [345.171509, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 360.1219 Da; putative annotation: N/A; putative formula: C20H24O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347316", "EXTRACTSCAN": "25777", "SCANS": "25777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9320000000-c2d88a52edbba40bad19"}, "peaks": [[54.795399, 187.0], [57.033401, 257.0], [57.9216, 161.0], [59.013, 508.0], [69.033501, 205.0], [71.012802, 398.0], [72.992104, 530.0], [73.028603, 585.0], [75.007599, 323.0], [78.958, 186.0], [79.956398, 362.0], [80.390503, 179.0], [80.964203, 497.0], [83.013, 222.0], [83.049301, 211.0], [85.028603, 317.0], [87.007698, 447.0], [87.043602, 206.0], [97.028801, 280.0], [99.007202, 196.0], [99.0438, 395.0], [101.023201, 271.0], [111.044502, 246.0], [116.927597, 218.0], [119.853897, 227.0], [123.044197, 372.0], [125.023697, 256.0], [141.652405, 209.0], [151.038696, 220.0], [165.054901, 216.0], [203.072906, 181.0], [218.956406, 999.0], [218.983597, 690.0], [285.440491, 201.0], [303.138214, 427.0], [377.115601, 201.0], [567.163879, 221.0], [585.22113, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Bromo-7-cyanoindole (delta mass: 639.6968 Da; putative annotation: N/A; putative formula: C46H89NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.653000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_17:scan:4607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347317", "EXTRACTSCAN": "25778", "SCANS": "25778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017i-9152000000-b4e7cfa5d44acaa55a52"}, "peaks": [[78.9179, 729.0], [79.969597, 106.0], [80.915901, 574.0], [80.963898, 134.0], [90.065201, 110.0], [119.576302, 128.0], [190.980896, 109.0], [193.681702, 122.0], [218.965393, 999.0], [303.145203, 198.0], [316.247803, 111.0], [370.668304, 116.0], [525.638428, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 189.0524 Da; putative annotation: N/A; putative formula: C5H3N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347318", "EXTRACTSCAN": "25779", "SCANS": "25779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3902000000-6c42b73a938abfd8c944"}, "peaks": [[57.033901, 80.0], [59.013199, 185.0], [61.009602, 83.0], [71.013298, 186.0], [72.9925, 97.0], [73.0289, 175.0], [75.008202, 129.0], [78.958504, 64.0], [85.009804, 49.0], [85.029099, 279.0], [87.0084, 89.0], [89.023903, 159.0], [96.969299, 212.0], [99.008499, 80.0], [100.0401, 561.0], [101.0047, 42.0], [101.0242, 134.0], [110.9851, 55.0], [111.008797, 45.0], [113.0243, 470.0], [115.020699, 141.0], [129.019302, 528.0], [130.022507, 71.0], [131.034805, 142.0], [135.0298, 598.0], [143.015594, 77.0], [145.031403, 42.0], [146.045593, 320.0], [157.014099, 60.0], [157.031403, 56.0], [161.026505, 74.0], [165.040207, 808.0], [166.043701, 60.0], [173.026306, 87.0], [174.076706, 43.0], [174.088196, 56.0], [175.024597, 135.0], [187.042099, 55.0], [191.036697, 656.0], [192.040405, 81.0], [193.035599, 90.0], [233.047195, 41.0], [263.057312, 328.0], [264.060089, 43.0], [293.069214, 47.0], [323.079895, 94.0], [336.162811, 45.0], [353.054993, 48.0], [353.0896, 999.0], [354.092407, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 598.5849 Da; putative annotation: N/A; putative formula: C45H74O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.641000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094436:15M.N8:scan:13826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347319", "EXTRACTSCAN": "25780", "SCANS": "25780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-2200092500-9eb8ef568be999094dfb"}, "peaks": [[59.013401, 182.0], [89.024101, 352.0], [89.0289, 108.0], [119.0336, 262.0], [161.0457, 182.0], [179.055099, 216.0], [504.349792, 302.0], [504.356689, 304.0], [504.361298, 284.0], [504.368195, 123.0], [505.351715, 418.0], [505.358612, 558.0], [505.365387, 322.0], [505.369995, 212.0], [505.374603, 162.0], [699.559082, 209.0], [699.564514, 201.0], [699.569885, 197.0], [716.568726, 142.0], [717.554993, 148.0], [717.568726, 999.0], [717.58783, 276.0], [717.593323, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 148.1258 Da; putative annotation: N/A; putative formula: C11H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_061:scan:3425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347320", "EXTRACTSCAN": "25781", "SCANS": "25781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9430000000-cc03a479b9df413e7b8b"}, "peaks": [[57.033699, 833.0], [59.012901, 999.0], [71.013, 234.0], [71.0494, 382.0], [72.992401, 273.0], [73.028297, 604.0], [83.0495, 239.0], [85.065002, 232.0], [87.007599, 527.0], [95.048599, 263.0], [96.959, 227.0], [97.027603, 228.0], [97.064796, 284.0], [99.043999, 380.0], [111.043602, 242.0], [113.059601, 261.0], [121.064201, 183.0], [123.080299, 302.0], [139.075699, 212.0], [149.095795, 250.0], [153.092499, 274.0], [163.113007, 229.0], [165.092407, 158.0], [165.126099, 247.0], [177.093002, 195.0], [179.1064, 212.0], [207.138702, 366.0], [219.136993, 273.0], [233.150497, 474.0], [251.160095, 253.0], [277.186615, 223.0], [295.194092, 380.0], [339.161987, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptan-3-one (delta mass: 60.0187 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3209:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347321", "EXTRACTSCAN": "25782", "SCANS": "25782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052e-0956000000-0173a72a32a90e5b7896"}, "peaks": [[145.065201, 152.0], [154.0242, 190.0], [191.112, 697.0], [192.117706, 247.0], [297.148285, 853.0], [357.172394, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A12:scan:585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347322", "EXTRACTSCAN": "25783", "SCANS": "25783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9620000000-03c8320ad9232e544f17"}, "peaks": [[57.033798, 259.0], [59.0131, 999.0], [64.815201, 123.0], [71.013199, 258.0], [72.5756, 144.0], [73.0289, 485.0], [83.013298, 202.0], [83.049896, 380.0], [84.428101, 161.0], [85.029198, 522.0], [87.0448, 854.0], [97.065399, 285.0], [99.008797, 337.0], [99.044899, 313.0], [109.066399, 220.0], [125.061203, 462.0], [137.061203, 242.0], [137.097198, 166.0], [153.092499, 696.0], [155.107895, 577.0], [157.087402, 279.0], [159.102493, 239.0], [160.580902, 159.0], [171.102997, 244.0], [189.113495, 568.0], [199.097794, 253.0], [217.110306, 262.0], [259.118591, 550.0], [259.155487, 719.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 264.1722 Da; putative annotation: N/A; putative formula: C16H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_1_5ul:scan:6040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347323", "EXTRACTSCAN": "25784", "SCANS": "25784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02a2-5912300000-c9d0869cc60f93fc7dc1"}, "peaks": [[56.8857, 249.0], [58.545898, 228.0], [59.012901, 616.0], [62.822498, 223.0], [64.113899, 234.0], [71.012802, 285.0], [76.535896, 247.0], [89.023499, 453.0], [96.9589, 547.0], [101.023399, 676.0], [115.117302, 254.0], [115.906197, 248.0], [120.167297, 235.0], [123.756302, 225.0], [153.003006, 240.0], [161.044907, 809.0], [161.427002, 249.0], [167.034302, 797.0], [180.911896, 999.0], [187.1138, 321.0], [220.792999, 261.0], [233.823105, 288.0], [267.664093, 249.0], [361.095093, 246.0], [370.9534, 266.0], [397.221985, 984.0], [419.323914, 309.0], [424.921295, 231.0], [443.0578, 304.0], [443.161407, 286.0], [443.228699, 614.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HARMANE CollisionEnergy:102040 (delta mass: 672.3648 Da; putative annotation: N/A; putative formula: C38H44N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.442000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:3327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347324", "EXTRACTSCAN": "25785", "SCANS": "25785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1920000000-5b55918801ffc6dcfe71"}, "peaks": [[59.012501, 18.0], [64.609596, 12.0], [68.994301, 173.0], [70.222397, 12.0], [77.413101, 11.0], [91.866302, 29.0], [112.984299, 999.0], [175.114899, 14.0], [179.059097, 16.0], [181.070694, 252.0], [186.984894, 13.0], [203.128296, 104.0], [221.707703, 16.0], [232.365997, 13.0], [249.059799, 89.0], [271.116608, 61.0], [284.9617, 15.0], [301.367706, 16.0], [488.176208, 14.0], [772.967224, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 31.9256 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "120.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_17_T10_NEG:scan:5017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347325", "EXTRACTSCAN": "25786", "SCANS": "25786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9000000000-6d727618746f96b7f711"}, "peaks": [[58.005199, 40.0], [58.0056, 40.0], [59.012501, 66.0], [59.012901, 112.0], [59.013302, 146.0], [59.013802, 112.0], [59.014198, 64.0], [60.991699, 83.0], [60.9921, 143.0], [60.992599, 188.0], [60.993, 147.0], [60.9935, 85.0], [71.011101, 40.0], [71.011703, 123.0], [71.012199, 386.0], [71.012802, 707.0], [71.013397, 999.0], [71.013901, 865.0], [71.014503, 524.0], [71.015099, 208.0], [71.015602, 50.0], [72.992699, 47.0], [72.993301, 43.0], [76.957001, 36.0], [76.957603, 82.0], [76.958298, 132.0], [76.9589, 143.0], [76.959602, 95.0], [76.960197, 48.0], [87.007401, 41.0], [87.008202, 67.0], [87.009003, 74.0], [87.009697, 51.0], [89.022202, 34.0], [89.023003, 81.0], [89.023804, 131.0], [89.024597, 147.0], [89.025398, 101.0], [89.026199, 53.0], [101.022697, 51.0], [101.023598, 85.0], [101.024597, 101.0], [101.025597, 72.0], [101.026497, 39.0], [121.028397, 34.0], [121.029701, 40.0], [121.048798, 33.0], [121.050102, 54.0], [121.0513, 57.0], [121.052597, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-pyruvic acid (delta mass: 195.0302 Da; putative annotation: N/A; putative formula: C6H14NPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std2_7_21:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347326", "EXTRACTSCAN": "25787", "SCANS": "25787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0930000000-d2dd2afd0d35259ccc6d"}, "peaks": [[128.050995, 317.0], [130.066498, 21.0], [144.045898, 16.0], [158.061401, 999.0], [172.040802, 386.0], [176.072098, 16.0], [200.035904, 12.0], [202.051498, 653.0], [286.033295, 10.0], [353.091888, 21.0], [397.081085, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 399.4605 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S052:scan:1663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347327", "EXTRACTSCAN": "25788", "SCANS": "25788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0635029000-57b40a90b49c9c144c1f"}, "peaks": [[100.044998, 185.0], [103.045303, 47.0], [113.031303, 292.0], [115.003304, 74.0], [128.036697, 78.0], [138.969894, 244.0], [175.020004, 123.0], [193.035095, 64.0], [198.984695, 65.0], [202.070602, 264.0], [282.027008, 156.0], [282.047089, 234.0], [300.044189, 999.0], [528.099915, 320.0], [562.639587, 110.0], [607.084595, 228.0], [607.14563, 114.0], [640.919312, 235.0], [648.171814, 236.0], [648.198914, 821.0], [652.064087, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULOSE (delta mass: 464.5039 Da; putative annotation: N/A; putative formula: C31H64N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000790:scan:2208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347328", "EXTRACTSCAN": "25789", "SCANS": "25789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9678101000-e81f6f8ab6d02bb14e91"}, "peaks": [[59.012501, 561.0], [66.1017, 83.0], [71.012497, 237.0], [78.450401, 64.0], [78.957703, 105.0], [84.989197, 999.0], [89.023003, 326.0], [97.715103, 191.0], [101.023102, 134.0], [103.743202, 62.0], [113.022903, 121.0], [119.033699, 99.0], [122.743401, 65.0], [123.167, 65.0], [124.904297, 59.0], [149.880997, 64.0], [151.112, 94.0], [152.994507, 589.0], [156.196701, 61.0], [157.470093, 66.0], [179.054794, 272.0], [213.203903, 127.0], [241.217407, 68.0], [255.232498, 493.0], [279.141815, 69.0], [279.232513, 331.0], [280.237701, 75.0], [281.248291, 565.0], [282.250793, 87.0], [283.265503, 364.0], [284.269806, 87.0], [301.219086, 83.0], [303.232513, 352.0], [305.215515, 287.0], [327.215607, 168.0], [327.235291, 92.0], [328.231415, 69.0], [339.201508, 347.0], [341.108887, 752.0], [345.226898, 92.0], [359.295685, 84.0], [386.292206, 59.0], [387.295197, 90.0], [450.96701, 59.0], [461.49411, 61.0], [481.44751, 369.0], [561.410583, 129.0], [607.460022, 66.0], [643.287415, 127.0], [643.411316, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 421.2338 Da; putative annotation: N/A; putative formula: C21H27N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-2-Neg_01_5814:scan:3631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347329", "EXTRACTSCAN": "25790", "SCANS": "25790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0401900000-6269cf87601c26f5f1a1"}, "peaks": [[101.023903, 305.0], [112.987396, 59.0], [113.0242, 165.0], [115.037697, 79.0], [143.035202, 79.0], [155.023499, 59.0], [159.029602, 90.0], [161.045593, 305.0], [161.727005, 32.0], [162.048294, 60.0], [168.537399, 42.0], [247.621506, 53.0], [277.090698, 68.0], [281.092285, 61.0], [291.018494, 32.0], [309.107086, 31.0], [327.355408, 31.0], [341.110199, 59.0], [353.859711, 32.0], [375.301605, 86.0], [385.991699, 31.0], [390.968292, 65.0], [391.241394, 53.0], [393.315399, 55.0], [394.321198, 41.0], [420.054291, 31.0], [420.098999, 37.0], [420.208191, 999.0], [420.382904, 51.0], [420.479309, 38.0], [420.607697, 40.0], [420.707306, 146.0], [420.917389, 53.0], [421.200714, 70.0], [421.288788, 41.0], [421.838806, 33.0], [422.208588, 92.0], [422.279694, 38.0], [422.795105, 44.0], [422.85611, 58.0], [455.318207, 274.0], [456.093109, 42.0], [456.316589, 92.0], [457.32251, 41.0], [478.250702, 90.0], [478.752106, 58.0], [479.211609, 67.0], [513.948975, 72.0], [554.339478, 31.0], [559.766418, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[6-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-azabicyclo[4.4.0]dec-3-yl]-N-(4-m ethylphenyl)acetamide CollisionEnergy:102040 (delta mass: 46.0169 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:3155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347330", "EXTRACTSCAN": "25791", "SCANS": "25791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4300900000-b868b0afe729afdcba6b"}, "peaks": [[54.039398, 42.0], [59.012299, 39.0], [67.0429, 38.0], [67.542801, 41.0], [73.9478, 43.0], [80.963699, 321.0], [81.911102, 41.0], [92.659103, 139.0], [100.957901, 78.0], [118.968597, 170.0], [138.519501, 42.0], [146.099701, 45.0], [148.683105, 38.0], [163.075897, 239.0], [259.154114, 54.0], [273.080994, 51.0], [387.221191, 74.0], [405.228912, 80.0], [409.26181, 84.0], [423.234192, 999.0], [423.287415, 108.0], [469.216888, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 85.0619 Da; putative annotation: N/A; putative formula: C3H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347331", "EXTRACTSCAN": "25792", "SCANS": "25792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-5910000000-2ddde8a7198a484b69db"}, "peaks": [[57.034302, 140.0], [70.0298, 52.0], [71.012398, 157.0], [78.958504, 385.0], [84.047302, 227.0], [85.029503, 956.0], [88.038597, 639.0], [92.051804, 59.0], [96.0093, 61.0], [100.039703, 929.0], [101.025101, 62.0], [126.056198, 556.0], [128.030502, 70.0], [128.068604, 70.0], [132.029007, 996.0], [145.064896, 373.0], [154.050705, 999.0], [172.062698, 650.0], [216.052307, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VIII (delta mass: 594.2673 Da; putative annotation: N/A; putative formula: C43H34N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096919_n:scan:1321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347332", "EXTRACTSCAN": "25793", "SCANS": "25793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9311110000-ec75d4d4123f344d073d"}, "peaks": [[50.502201, 88.0], [53.401501, 98.0], [57.218899, 104.0], [59.012299, 496.0], [67.385803, 124.0], [69.032997, 300.0], [69.500603, 113.0], [71.0121, 102.0], [75.236504, 128.0], [83.642303, 133.0], [91.899101, 148.0], [95.048897, 999.0], [101.022903, 115.0], [121.064598, 473.0], [142.713898, 119.0], [150.899704, 132.0], [177.516602, 122.0], [299.166107, 478.0], [314.133911, 119.0], [338.68399, 138.0], [380.726013, 126.0], [414.140594, 146.0], [461.219788, 222.0], [593.258301, 421.0], [620.47113, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 41.4232 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S025:scan:10823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347333", "EXTRACTSCAN": "25794", "SCANS": "25794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-c4fd02f5e0373be08aad"}, "peaks": [[107.047699, 71.0], [108.044998, 186.0], [131.093796, 78.0], [132.044693, 200.0], [134.061905, 622.0], [135.0672, 101.0], [136.077393, 999.0], [137.083496, 200.0], [138.056503, 409.0], [172.092194, 112.0], [172.102097, 248.0], [177.043198, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 270.2565 Da; putative annotation: N/A; putative formula: C17H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:4421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347334", "EXTRACTSCAN": "25795", "SCANS": "25795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btc-9572100000-38e48f2ec0962a18ae53"}, "peaks": [[53.6315, 120.0], [59.013302, 810.0], [68.995201, 155.0], [71.013397, 780.0], [78.958603, 294.0], [85.029099, 433.0], [92.038902, 539.0], [92.045403, 466.0], [92.995697, 325.0], [94.812302, 141.0], [95.013603, 174.0], [101.021698, 211.0], [108.982399, 151.0], [113.016098, 999.0], [113.022499, 215.0], [117.857597, 155.0], [126.3302, 156.0], [130.977905, 165.0], [163.027298, 161.0], [166.981003, 192.0], [180.500504, 146.0], [185.219406, 154.0], [202.984604, 159.0], [216.983307, 228.0], [240.985001, 296.0], [255.230698, 858.0], [266.985596, 191.0], [269.247192, 393.0], [280.235199, 212.0], [281.247803, 406.0], [290.986786, 363.0], [297.244202, 268.0], [336.234802, 184.0], [356.979004, 287.0], [374.326996, 168.0], [376.229187, 386.0], [377.229401, 158.0], [389.093994, 158.0], [402.981598, 423.0], [422.985504, 191.0], [442.975891, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 37.9743 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:6682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347335", "EXTRACTSCAN": "25796", "SCANS": "25796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ipi-1944610000-5433c8e9afeeb2396e40"}, "peaks": [[61.985199, 250.0], [73.0252, 250.0], [87.005203, 214.0], [89.0224, 250.0], [101.027199, 749.0], [113.024696, 250.0], [119.031097, 500.0], [143.032593, 250.0], [156.978104, 214.0], [160.076508, 214.0], [161.039902, 999.0], [162.042007, 214.0], [177.030899, 214.0], [179.056198, 500.0], [180.056198, 214.0], [191.076599, 214.0], [196.970795, 214.0], [214.990707, 214.0], [221.0625, 250.0], [225.0, 214.0], [238.989502, 214.0], [255.056793, 214.0], [257.053894, 214.0], [263.071106, 250.0], [265.076294, 214.0], [270.039398, 214.0], [281.069, 250.0], [318.9617, 214.0], [341.109985, 500.0], [376.917603, 250.0], [383.12851, 749.0], [392.964691, 250.0], [396.843994, 214.0], [398.817413, 214.0], [421.064514, 250.0], [423.802795, 214.0], [425.126007, 749.0], [427.122009, 250.0], [427.543304, 214.0], [434.973907, 214.0], [443.125, 214.0], [444.851501, 214.0], [465.870087, 214.0], [481.379608, 214.0], [485.158112, 214.0], [498.180786, 214.0], [523.266907, 214.0], [532.252075, 214.0], [539.128479, 250.0], [541.120911, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 126.0686 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S73_neg_1:scan:798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347336", "EXTRACTSCAN": "25797", "SCANS": "25797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9725000000-7dff3da68d0b2ebd59ec"}, "peaks": [[57.033401, 224.0], [59.012798, 428.0], [71.012703, 205.0], [73.028603, 301.0], [79.9561, 309.0], [80.964302, 958.0], [85.028702, 538.0], [87.007698, 272.0], [87.044197, 271.0], [97.028603, 330.0], [99.044296, 505.0], [101.0233, 333.0], [112.984802, 869.0], [113.746002, 185.0], [117.018402, 336.0], [123.044197, 255.0], [125.059898, 278.0], [127.039299, 304.0], [137.059998, 381.0], [145.300995, 173.0], [146.871994, 184.0], [151.074997, 206.0], [181.085602, 224.0], [218.766006, 545.0], [218.792694, 646.0], [245.0923, 189.0], [303.144897, 214.0], [307.678192, 195.0], [317.07251, 999.0], [317.111694, 986.0], [317.161987, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304726 Aristolochic acid C (delta mass: 356.1325 Da; putative annotation: N/A; putative formula: C16H25N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF12-11152018-3:scan:2220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347337", "EXTRACTSCAN": "25798", "SCANS": "25798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-0006197000-18a65a2b268e21e9fba4"}, "peaks": [[171.104401, 333.0], [295.381409, 333.0], [301.054108, 333.0], [307.183899, 333.0], [315.054596, 333.0], [331.616302, 333.0], [332.825592, 333.0], [335.206909, 333.0], [354.916687, 333.0], [355.126801, 333.0], [376.686615, 333.0], [376.790802, 333.0], [378.928406, 333.0], [385.172607, 333.0], [399.231506, 333.0], [477.939392, 333.0], [484.156494, 333.0], [496.129395, 333.0], [503.175507, 333.0], [510.131104, 333.0], [511.142303, 333.0], [512.180115, 333.0], [513.167725, 333.0], [525.203979, 666.0], [526.181519, 333.0], [528.528503, 333.0], [566.133118, 333.0], [570.184387, 666.0], [577.1427, 333.0], [592.178284, 999.0], [594.165588, 666.0], [594.674927, 333.0], [604.901428, 333.0], [606.534302, 333.0], [606.659485, 333.0], [612.612671, 333.0], [614.700378, 333.0], [636.153687, 999.0], [637.147522, 333.0], [644.544922, 333.0], [646.316589, 333.0], [681.858887, 333.0], [682.142822, 666.0], [682.419312, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 395.1463 Da; putative annotation: N/A; putative formula: C18H13N13O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12850_NEG:scan:642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347338", "EXTRACTSCAN": "25799", "SCANS": "25799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0901201000-58dee021c46072b5845d"}, "peaks": [[97.364998, 234.0], [101.0242, 561.0], [113.024696, 283.0], [146.892593, 253.0], [161.045105, 346.0], [179.056107, 999.0], [186.935593, 268.0], [194.893707, 292.0], [323.099609, 372.0], [396.863098, 286.0], [409.131897, 288.0], [430.558411, 238.0], [457.300293, 267.0], [540.957214, 256.0], [628.20929, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 347.3042 Da; putative annotation: N/A; putative formula: C20H37N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12867_NEG:scan:3840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347339", "EXTRACTSCAN": "25800", "SCANS": "25800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-1903100000-ada86e01ae99481f4441"}, "peaks": [[77.294197, 112.0], [85.029099, 143.0], [94.980698, 147.0], [101.024399, 686.0], [113.024696, 448.0], [116.928596, 186.0], [145.0867, 194.0], [159.028198, 112.0], [161.045807, 489.0], [174.956406, 869.0], [284.39389, 137.0], [304.913696, 999.0], [398.927612, 126.0], [462.347687, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 60.9392 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_A_3_NEG_C18:scan:2774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347340", "EXTRACTSCAN": "25801", "SCANS": "25801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7900000000-433d299b463551a36b7a"}, "peaks": [[61.988098, 261.0], [79.9571, 568.0], [84.946404, 999.0], [92.050697, 166.0], [107.037399, 191.0], [127.897598, 141.0], [134.061005, 972.0], [150.056305, 272.0], [171.0, 347.0], [178.280807, 221.0], [195.930893, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphate (delta mass: 86.7196 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002796:WB_SERUM_PLASMA_TargetedDDMSC18_NEG11:scan:3210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347341", "EXTRACTSCAN": "25802", "SCANS": "25802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-56f4c534257e84e1d905"}, "peaks": [[78.957603, 358.0], [96.968399, 42.0], [150.979507, 16.0], [152.994797, 999.0], [171.005997, 26.0], [283.265015, 37.0], [437.267395, 108.0], [524.299927, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphate (delta mass: 87.3509 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.618000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002796:WB_SERUM_PLASMA_TargetedDDMSC18_NEG11:scan:3211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347342", "EXTRACTSCAN": "25803", "SCANS": "25803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-12ca27d18db6f9c69863"}, "peaks": [[78.952904, 10.0], [78.957603, 374.0], [78.962303, 10.0], [96.968498, 30.0], [150.978699, 11.0], [152.994797, 999.0], [171.005493, 24.0], [283.265015, 37.0], [437.267395, 101.0], [524.30072, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2Z)-2-(.beta.-D-Glucopyranosyloxy)-3-phenyl-2-propenoic acid (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_25:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347343", "EXTRACTSCAN": "25804", "SCANS": "25804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0901000000-a30fdfca9d1759d38f7d"}, "peaks": [[71.012398, 38.0], [73.028099, 19.0], [85.027901, 16.0], [91.053902, 16.0], [99.0075, 15.0], [101.023102, 42.0], [113.023003, 33.0], [119.048897, 999.0], [159.028198, 10.0], [161.044403, 49.0], [163.0392, 110.0], [325.092804, 187.0], [325.128113, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-ClPFPECA-0-1 (delta mass: 203.9533 Da; putative annotation: N/A; putative formula: C10H4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "664.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F10_ms2_neg:scan:6933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347344", "EXTRACTSCAN": "25805", "SCANS": "25805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1290000000-d95b667f883f7811a7fd"}, "peaks": [[68.995796, 54.0], [78.959099, 97.0], [84.990898, 39.0], [112.985703, 35.0], [123.476898, 10.0], [134.987, 46.0], [149.308594, 10.0], [152.995102, 41.0], [156.004898, 30.0], [184.983505, 133.0], [200.954193, 999.0], [201.957108, 17.0], [202.951004, 195.0], [250.975098, 12.0], [366.936798, 12.0], [493.345886, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[(2E,6E,10E)-14,15-Dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-2,4,6,9-tetrahydroxy-5,7-dimethylphenalene-1,3-dione (delta mass: 594.3158 Da; putative annotation: N/A; putative formula: C23H46N8O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1187.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_GA8_01_3023:scan:515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347345", "EXTRACTSCAN": "25806", "SCANS": "25806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090010000-8e4df6b78d9bc4d0d128"}, "peaks": [[163.670303, 11.0], [243.027298, 12.0], [257.043488, 20.0], [285.040192, 29.0], [286.046997, 999.0], [287.049805, 55.0], [593.311829, 125.0], [594.314575, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 59.0736 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF88_NEG:scan:631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347346", "EXTRACTSCAN": "25807", "SCANS": "25807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-92fac86bc452d22bf1cd"}, "peaks": [[116.049599, 12.0], [141.127396, 10.0], [142.065399, 999.0], [173.472504, 13.0], [186.055099, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine - 40.0 eV (delta mass: 267.0966 Da; putative annotation: N/A; putative formula: C10H13N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_C9_245:scan:529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347347", "EXTRACTSCAN": "25808", "SCANS": "25808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-8e90aadcb11c1fb2ec8f"}, "peaks": [[57.725601, 23.0], [64.541397, 24.0], [73.498596, 26.0], [92.024597, 42.0], [107.036102, 82.0], [129.955399, 27.0], [134.046997, 999.0], [227.948807, 36.0], [244.746704, 32.0], [266.089386, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 341.1108 Da; putative annotation: N/A; putative formula: C15H19NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_A10:scan:726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347348", "EXTRACTSCAN": "25809", "SCANS": "25809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ci-9530000000-cfd3e89c3f67903375f2"}, "peaks": [[54.615898, 45.0], [59.013199, 548.0], [68.652298, 52.0], [69.995201, 47.0], [71.013298, 592.0], [73.029099, 56.0], [83.013702, 69.0], [89.0242, 999.0], [97.029297, 94.0], [99.008598, 211.0], [101.0243, 168.0], [113.024399, 98.0], [119.034897, 57.0], [121.017502, 59.0], [125.024399, 556.0], [131.035294, 144.0], [149.0457, 94.0], [151.0504, 60.0], [161.046097, 67.0], [168.043304, 176.0], [183.065796, 73.0], [194.079605, 56.0], [233.066803, 502.0], [269.312408, 63.0], [290.218903, 68.0], [292.89389, 62.0], [293.087494, 429.0], [298.188293, 60.0], [359.664886, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ330852 Etodolac|2-(1,8-diethyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl)acetic acid (delta mass: 15.0222 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Mock_7hr_2_PLipid_059_NEG_150mm_19Feb16_Polaroid_HSST3-02:scan:1543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347349", "EXTRACTSCAN": "25810", "SCANS": "25810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-08ef8328b4c3d7775e7c"}, "peaks": [[217.065201, 143.0], [219.034607, 167.0], [227.166504, 444.0], [257.168488, 999.0], [286.135193, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 95.987 Da; putative annotation: N/A; putative formula: C3HN2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_59_EMR_04_43_KA_Hilic_neg-EMR_04_43_KA:scan:1518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347350", "EXTRACTSCAN": "25811", "SCANS": "25811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0192000000-b5e3f5444c40d47cac7d"}, "peaks": [[93.034897, 50.0], [129.011902, 166.0], [133.031601, 15.0], [148.040207, 11.0], [172.038895, 23.0], [189.065598, 32.0], [206.028305, 416.0], [207.052994, 32.0], [208.053802, 42.0], [222.363007, 24.0], [223.055405, 999.0], [226.067505, 29.0], [232.928497, 39.0], [284.159912, 19.0], [285.989197, 12.0], [286.178986, 30.0], [303.079315, 51.0], [320.104095, 174.0], [364.096191, 193.0], [364.121887, 10.0], [364.247894, 10.0], [460.217499, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5'-Methylthioinosine (delta mass: 286.0639 Da; putative annotation: N/A; putative formula: C9H19O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:6636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347351", "EXTRACTSCAN": "25812", "SCANS": "25812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-7312176c3eb9ac631d21"}, "peaks": [[75.008202, 45.0], [89.0242, 14.0], [91.913696, 15.0], [125.024399, 11.0], [135.029907, 999.0], [136.033295, 49.0], [152.011307, 15.0], [153.019501, 26.0], [161.024307, 15.0], [179.034805, 30.0], [275.019409, 10.0], [285.060699, 38.0], [297.061615, 61.0], [298.065094, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 58.9566 Da; putative annotation: N/A; putative formula: H-2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF8_NEG:scan:675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347352", "EXTRACTSCAN": "25813", "SCANS": "25813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-5aec14e8c78f57544f24"}, "peaks": [[116.0495, 10.0], [121.064903, 16.0], [142.065308, 999.0], [165.054703, 28.0], [186.054993, 74.0], [245.011002, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYLTHIOADENOSINE (delta mass: 60.0216 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_2_3:scan:622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347353", "EXTRACTSCAN": "25814", "SCANS": "25814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-9dffd9ba2b76f6987301"}, "peaks": [[59.0144, 57.0], [61.988701, 12.0], [107.037498, 23.0], [134.046906, 999.0], [296.085999, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 45.0139 Da; putative annotation: N/A; putative formula: CH4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347354", "EXTRACTSCAN": "25815", "SCANS": "25815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5901000000-9ffcc11f5087b4119176"}, "peaks": [[55.646801, 30.0], [59.013199, 445.0], [64.3573, 39.0], [71.013298, 301.0], [85.028999, 65.0], [88.039803, 45.0], [89.0243, 286.0], [92.038902, 69.0], [92.044502, 79.0], [96.710701, 34.0], [98.113403, 45.0], [100.076599, 53.0], [101.021698, 182.0], [102.053398, 72.0], [113.0159, 105.0], [115.655098, 40.0], [116.059799, 112.0], [119.019798, 145.0], [127.072502, 42.0], [130.071594, 38.0], [130.946793, 36.0], [139.0737, 35.0], [144.052994, 999.0], [145.0578, 40.0], [146.948898, 43.0], [163.048798, 59.0], [171.065994, 78.0], [179.044998, 86.0], [230.280807, 38.0], [308.611206, 42.0], [317.273895, 42.0], [331.763611, 38.0], [341.108185, 109.0], [365.142395, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sibiricose A6 (delta mass: 170.059 Da; putative annotation: N/A; putative formula: C9H14O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347355", "EXTRACTSCAN": "25816", "SCANS": "25816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-2e72e5fa52f7eff3a990"}, "peaks": [[89.023102, 18.0], [89.023903, 28.0], [89.024696, 27.0], [89.025497, 18.0], [125.0606, 20.0], [169.049896, 19.0], [169.052002, 18.0], [179.0513, 16.0], [179.053604, 28.0], [179.055801, 38.0], [179.058105, 31.0], [179.060394, 18.0], [190.026398, 18.0], [205.036804, 18.0], [205.039597, 53.0], [205.042404, 191.0], [205.045197, 499.0], [205.048004, 832.0], [205.050797, 999.0], [205.053497, 728.0], [205.056305, 406.0], [205.059097, 128.0], [205.061905, 37.0], [205.064697, 18.0], [206.048599, 31.0], [206.051407, 52.0], [206.054199, 63.0], [206.057007, 47.0], [206.059799, 26.0], [223.053299, 36.0], [223.056503, 73.0], [223.059601, 111.0], [223.062805, 108.0], [223.065994, 69.0], [223.069107, 33.0], [341.094208, 26.0], [341.100189, 52.0], [341.106201, 78.0], [341.112213, 75.0], [341.118195, 47.0], [341.124115, 22.0], [367.095612, 23.0], [367.102203, 33.0], [367.108887, 28.0], [367.115601, 17.0], [547.140503, 21.0], [547.152588, 39.0], [547.164795, 55.0], [547.17688, 48.0], [547.189087, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 408.3248 Da; putative annotation: N/A; putative formula: C26H48O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.434000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5D_neg:scan:4262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347356", "EXTRACTSCAN": "25817", "SCANS": "25817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cei-9802000000-40389cc437f625333211"}, "peaks": [[55.017899, 11.0], [58.005001, 12.0], [59.012798, 999.0], [60.016201, 31.0], [61.987202, 17.0], [68.994698, 466.0], [71.012802, 400.0], [72.016098, 13.0], [72.992104, 24.0], [73.028198, 24.0], [83.012703, 17.0], [85.028397, 60.0], [87.007698, 144.0], [89.0233, 665.0], [90.026604, 28.0], [95.012604, 22.0], [99.007698, 113.0], [101.023399, 494.0], [102.026703, 15.0], [112.984497, 764.0], [113.023399, 161.0], [113.987701, 15.0], [117.018204, 12.0], [119.033897, 459.0], [120.0373, 25.0], [125.023102, 12.0], [131.034103, 24.0], [134.0466, 37.0], [143.034302, 61.0], [149.045105, 21.0], [161.044693, 42.0], [167.106903, 44.0], [169.122498, 37.0], [179.055405, 169.0], [180.059006, 15.0], [185.117493, 18.0], [187.133301, 305.0], [188.137207, 37.0], [227.128601, 95.0], [228.1315, 17.0], [275.069489, 30.0], [315.197388, 12.0], [323.098602, 139.0], [324.101807, 15.0], [331.191711, 13.0], [337.23819, 30.0], [355.249512, 25.0], [361.071289, 41.0], [381.337585, 560.0], [382.340393, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 372.1562 Da; putative annotation: N/A; putative formula: C15H25N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097041_n:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347357", "EXTRACTSCAN": "25818", "SCANS": "25818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9502100000-7b2502b66885f84ada05"}, "peaks": [[52.493401, 93.0], [53.2644, 98.0], [59.012402, 999.0], [65.476196, 100.0], [71.012604, 584.0], [71.2034, 112.0], [85.162598, 116.0], [89.023003, 623.0], [101.023003, 415.0], [113.023102, 259.0], [117.051102, 110.0], [119.033699, 263.0], [131.069794, 311.0], [145.6996, 108.0], [161.023895, 115.0], [301.285889, 137.0], [343.115906, 143.0], [371.150787, 160.0], [373.304504, 143.0], [374.1828, 129.0], [419.171692, 325.0], [435.335388, 140.0], [577.086792, 142.0], [713.264282, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of rosmarinic acid CollisionEnergy:102040 (delta mass: 46.0063 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087809:Interlab-LC-MS_Lab2_A5M_Neg_MS2_Rep3:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347358", "EXTRACTSCAN": "25819", "SCANS": "25819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0901000000-0673093954e9489dc6ee"}, "peaks": [[59.0126, 11.0], [72.992104, 100.0], [123.046097, 24.0], [133.028702, 16.0], [135.045502, 59.0], [161.024704, 999.0], [179.035995, 141.0], [197.044495, 371.0], [273.150909, 11.0], [317.138397, 21.0], [317.175903, 17.0], [359.081207, 161.0], [359.146088, 15.0], [361.129395, 39.0], [361.168396, 36.0], [405.114288, 66.0], [405.153015, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of rosmarinic acid CollisionEnergy:102040 (delta mass: 458.0613 Da; putative annotation: N/A; putative formula: C18H19O12P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:3663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347359", "EXTRACTSCAN": "25820", "SCANS": "25820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-eb445e13dc6330d760d9"}, "peaks": [[72.991798, 82.0], [96.9589, 73.0], [123.044197, 17.0], [133.028397, 27.0], [135.044205, 56.0], [161.023499, 999.0], [162.027206, 18.0], [179.034195, 123.0], [197.044907, 294.0], [359.077606, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 135.9326 Da; putative annotation: N/A; putative formula: CHN2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Saliva:scan:759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347360", "EXTRACTSCAN": "25821", "SCANS": "25821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9201000000-209fa588caac99428285"}, "peaks": [[77.897499, 12.0], [87.008598, 999.0], [87.012802, 17.0], [92.063797, 26.0], [96.959999, 17.0], [98.060898, 23.0], [100.040298, 10.0], [101.024101, 18.0], [117.456001, 11.0], [119.035004, 80.0], [170.0457, 208.0], [220.083206, 29.0], [290.088593, 21.0], [308.099304, 159.0], [387.599213, 11.0], [430.930786, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 210.1995 Da; putative annotation: N/A; putative formula: C14H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.472000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegf:scan:686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347361", "EXTRACTSCAN": "25822", "SCANS": "25822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9210000000-bca32f1aee5055eb1c1a"}, "peaks": [[78.959099, 999.0], [96.969902, 80.0], [150.980499, 13.0], [152.996307, 218.0], [171.006897, 21.0], [227.202499, 146.0], [228.205704, 19.0], [255.233704, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cylindrol A4 (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_7:scan:5206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347362", "EXTRACTSCAN": "25823", "SCANS": "25823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0310900000-4d285ac767762c90d4aa"}, "peaks": [[52.230999, 12.0], [60.551701, 13.0], [63.443699, 15.0], [71.551201, 14.0], [86.417099, 15.0], [99.544502, 12.0], [101.059303, 311.0], [155.130493, 14.0], [178.458099, 16.0], [190.492599, 16.0], [191.242294, 15.0], [209.0, 36.0], [228.080002, 15.0], [230.873901, 16.0], [264.055389, 57.0], [265.062714, 41.0], [403.167999, 999.0], [505.236389, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 46.7816 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.891000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347363", "EXTRACTSCAN": "25824", "SCANS": "25824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-2b9c16be537a05a7042a"}, "peaks": [[55.018101, 13.0], [58.005501, 25.0], [59.013199, 408.0], [71.013298, 353.0], [71.017097, 22.0], [72.016502, 19.0], [72.992599, 48.0], [73.029099, 16.0], [77.8293, 10.0], [83.013397, 15.0], [85.029198, 54.0], [87.008904, 24.0], [89.0242, 350.0], [89.029503, 22.0], [90.027496, 18.0], [92.040604, 15.0], [95.013397, 19.0], [99.008797, 12.0], [101.021797, 225.0], [102.026001, 11.0], [103.917397, 25.0], [108.783997, 10.0], [111.011299, 78.0], [113.015701, 112.0], [119.019501, 169.0], [120.738297, 10.0], [125.858299, 14.0], [127.855003, 30.0], [131.020294, 25.0], [142.862396, 34.0], [143.0215, 26.0], [144.859497, 52.0], [149.032898, 19.0], [157.8508, 53.0], [159.847794, 124.0], [160.829697, 63.0], [161.032593, 21.0], [161.830002, 15.0], [162.816696, 20.0], [162.826508, 999.0], [169.856003, 21.0], [179.045395, 113.0], [239.881607, 14.0], [341.108612, 110.0], [342.113892, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sibiricose A6 (delta mass: 158.0595 Da; putative annotation: N/A; putative formula: C8H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347364", "EXTRACTSCAN": "25825", "SCANS": "25825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-49270cd234c809af12ab"}, "peaks": [[89.023903, 26.0], [89.024696, 26.0], [157.046799, 32.0], [157.048706, 54.0], [157.050598, 67.0], [157.052399, 50.0], [157.054306, 29.0], [179.053604, 26.0], [179.055801, 36.0], [179.058105, 30.0], [179.060394, 18.0], [190.024307, 19.0], [190.026794, 25.0], [190.029297, 20.0], [205.036804, 19.0], [205.039597, 53.0], [205.042404, 191.0], [205.045197, 499.0], [205.048004, 831.0], [205.050797, 999.0], [205.053497, 729.0], [205.056305, 407.0], [205.059097, 128.0], [205.061905, 36.0], [205.064697, 17.0], [206.048492, 31.0], [206.0513, 53.0], [206.054199, 64.0], [206.0569, 47.0], [206.059799, 27.0], [223.053406, 36.0], [223.056503, 73.0], [223.059692, 111.0], [223.062805, 108.0], [223.065994, 69.0], [223.069199, 33.0], [341.094513, 23.0], [341.100403, 45.0], [341.106415, 68.0], [341.112396, 65.0], [341.118408, 41.0], [341.124298, 19.0], [367.095398, 20.0], [367.102112, 28.0], [367.108795, 24.0], [547.14093, 18.0], [547.153076, 33.0], [547.165222, 47.0], [547.177429, 40.0], [547.189514, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 111.9928 Da; putative annotation: N/A; putative formula: C2HN4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:2764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347365", "EXTRACTSCAN": "25826", "SCANS": "25826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-3b07d4bdd872272757e1"}, "peaks": [[78.959099, 999.0], [96.969597, 215.0], [107.036301, 18.0], [134.047302, 133.0], [138.980301, 13.0], [150.980194, 28.0], [211.001801, 19.0], [346.056488, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-monophosphate (delta mass: 242.021 Da; putative annotation: D-Mannose 6-phosphate; putative formula: C6H11O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:5311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347366", "EXTRACTSCAN": "25827", "SCANS": "25827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9000000000-9d8b113e5020133c0fd8"}, "peaks": [[62.962601, 11.0], [62.9631, 19.0], [62.9636, 26.0], [62.9641, 23.0], [62.9645, 13.0], [78.954399, 14.0], [78.955101, 41.0], [78.955803, 70.0], [78.956398, 121.0], [78.9571, 278.0], [78.957802, 577.0], [78.958397, 909.0], [78.959099, 999.0], [78.959801, 670.0], [78.960403, 330.0], [78.961098, 51.0], [96.966301, 14.0], [96.967201, 36.0], [96.968102, 73.0], [96.969002, 114.0], [96.969902, 118.0], [96.970802, 76.0], [96.971703, 35.0], [111.017899, 19.0], [111.018997, 32.0], [111.020103, 38.0], [111.021301, 27.0], [111.0224, 14.0], [120.968399, 14.0], [120.969704, 15.0], [158.921204, 29.0], [158.923096, 53.0], [158.925003, 73.0], [158.926895, 61.0], [158.928802, 36.0], [158.930695, 13.0], [241.010406, 12.0], [241.013901, 12.0], [323.012512, 20.0], [323.018005, 58.0], [323.023499, 99.0], [323.028992, 127.0], [323.034485, 98.0], [323.040009, 57.0], [323.045502, 18.0], [384.981201, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 250.2302 Da; putative annotation: N/A; putative formula: C17H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.503000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegf:scan:720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347367", "EXTRACTSCAN": "25828", "SCANS": "25828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9110000000-e249521ff5878b9a9954"}, "peaks": [[78.959099, 999.0], [96.969902, 74.0], [150.980499, 12.0], [152.996307, 204.0], [171.006897, 16.0], [255.233704, 55.0], [267.233704, 79.0], [268.237091, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 75.9459 Da; putative annotation: N/A; putative formula: CS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F2E_neg:scan:1070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347368", "EXTRACTSCAN": "25829", "SCANS": "25829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1190000000-744f7e284c963f7ddee6"}, "peaks": [[52.495499, 50.0], [66.299202, 49.0], [68.740303, 50.0], [87.948898, 56.0], [92.9543, 52.0], [102.147202, 54.0], [102.894302, 48.0], [116.994598, 77.0], [132.726105, 61.0], [182.987503, 63.0], [224.333099, 81.0], [241.015106, 103.0], [243.032501, 999.0], [243.880402, 55.0], [244.0345, 105.0], [245.117706, 267.0], [261.889496, 80.0], [286.9953, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 30.0259 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:8044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347369", "EXTRACTSCAN": "25830", "SCANS": "25830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9811000000-4346343dd3d90dc40190"}, "peaks": [[53.141102, 83.0], [54.308498, 91.0], [54.5522, 86.0], [56.542301, 102.0], [59.013199, 999.0], [61.987701, 89.0], [62.9529, 108.0], [64.0839, 117.0], [68.958801, 116.0], [69.657402, 109.0], [71.013298, 527.0], [75.593498, 101.0], [78.685204, 99.0], [89.024002, 763.0], [96.8806, 119.0], [101.0243, 596.0], [113.024399, 321.0], [118.873703, 113.0], [119.035004, 405.0], [128.996094, 96.0], [130.151993, 96.0], [135.044998, 230.0], [146.961304, 147.0], [149.522507, 126.0], [161.024506, 342.0], [161.060806, 365.0], [174.955902, 441.0], [193.050598, 124.0], [211.302094, 115.0], [216.853897, 108.0], [249.956497, 101.0], [289.923187, 113.0], [341.102509, 137.0], [371.135101, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methylglutaric acid (delta mass: 356.257 Da; putative annotation: N/A; putative formula: C21H40S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:4441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347370", "EXTRACTSCAN": "25831", "SCANS": "25831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9100010000-228794178ed28e70c3a5"}, "peaks": [[57.030102, 21.0], [57.033001, 999.0], [57.0354, 11.0], [57.036201, 11.0], [59.012402, 297.0], [92.6576, 17.0], [92.662598, 16.0], [99.036797, 13.0], [99.044296, 946.0], [99.050797, 19.0], [101.023499, 243.0], [125.022499, 46.0], [161.0448, 14.0], [269.211487, 12.0], [313.237, 15.0], [373.260986, 86.0], [469.298187, 11.0], [473.325409, 10.0], [499.31189, 16.0], [517.251282, 47.0], [517.319519, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 840.5438 Da; putative annotation: N/A; putative formula: C36H76N16O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1181.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347371", "EXTRACTSCAN": "25832", "SCANS": "25832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9411004000-c633a09a175855fbe423"}, "peaks": [[55.018002, 34.0], [57.033699, 23.0], [58.3936, 25.0], [59.0131, 480.0], [60.924999, 23.0], [61.895699, 20.0], [62.070301, 23.0], [66.088097, 19.0], [67.255699, 22.0], [71.013199, 384.0], [71.298798, 21.0], [73.028702, 80.0], [74.528702, 21.0], [74.594101, 25.0], [74.597702, 54.0], [82.172501, 22.0], [83.013, 33.0], [85.0289, 133.0], [89.024002, 339.0], [91.8927, 35.0], [101.0243, 312.0], [104.885696, 33.0], [108.543602, 25.0], [113.0243, 202.0], [119.035103, 141.0], [131.034607, 36.0], [143.035202, 36.0], [147.092804, 27.0], [161.045105, 71.0], [179.056305, 113.0], [218.553497, 26.0], [221.066498, 132.0], [249.0625, 51.0], [320.046112, 30.0], [323.100586, 66.0], [347.246002, 33.0], [363.004303, 30.0], [375.19101, 30.0], [387.463715, 28.0], [509.295105, 163.0], [671.348877, 999.0], [815.559021, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 308.0726 Da; putative annotation: N/A; putative formula: C8H16N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347372", "EXTRACTSCAN": "25833", "SCANS": "25833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9401000000-863e1865f7ef862b20f9"}, "peaks": [[59.014198, 999.0], [71.014297, 387.0], [79.697701, 55.0], [89.024597, 570.0], [98.987801, 62.0], [101.025703, 374.0], [113.025803, 215.0], [114.354599, 63.0], [119.035896, 313.0], [213.3396, 72.0], [307.058899, 153.0], [325.077301, 138.0], [649.179077, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU067754 2,4,5-Trichlorophenol (delta mass: 125.9932 Da; putative annotation: N/A; putative formula: C9H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.911000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_505:scan:8065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347373", "EXTRACTSCAN": "25834", "SCANS": "25834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-3db2de6d5217d213f1c9"}, "peaks": [[50.270199, 12.0], [51.368999, 12.0], [55.1171, 11.0], [60.136501, 11.0], [63.210701, 13.0], [68.474503, 13.0], [89.694702, 12.0], [94.969101, 37.0], [96.960098, 25.0], [122.964401, 89.0], [123.946503, 13.0], [132.961807, 44.0], [158.941101, 999.0], [194.917496, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid CollisionEnergy:205060 (delta mass: 59.8388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.895000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_27NEG:scan:3342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347374", "EXTRACTSCAN": "25835", "SCANS": "25835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-f620833699a6101a84dd"}, "peaks": [[116.050598, 18.0], [130.087402, 11.0], [142.066498, 999.0], [143.064606, 11.0], [143.069794, 244.0], [186.056595, 60.0], [187.059799, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ROSMARINIC ACID (delta mass: 424.1362 Da; putative annotation: N/A; putative formula: C33H16N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347375", "EXTRACTSCAN": "25836", "SCANS": "25836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-dc0edabe24090667a5ed"}, "peaks": [[72.991699, 89.0], [123.043701, 21.0], [133.028198, 25.0], [135.0439, 73.0], [161.0233, 999.0], [162.026901, 30.0], [179.033997, 135.0], [197.044693, 286.0], [359.077209, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 224.2142 Da; putative annotation: N/A; putative formula: C15H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_27_st2a_Amb_1h_5ul_ddms2:scan:4220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347376", "EXTRACTSCAN": "25837", "SCANS": "25837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9421000000-74df075c0e0d8c6467b9"}, "peaks": [[50.101002, 75.0], [58.858501, 75.0], [59.012699, 999.0], [60.065201, 99.0], [70.195702, 83.0], [70.2388, 93.0], [71.012703, 620.0], [82.750801, 82.0], [85.028297, 86.0], [89.0233, 607.0], [95.525497, 83.0], [97.6576, 85.0], [98.670403, 94.0], [98.878799, 105.0], [101.0233, 529.0], [110.3983, 85.0], [111.260803, 81.0], [113.0233, 452.0], [114.4589, 78.0], [119.033897, 322.0], [199.787796, 93.0], [216.257904, 394.0], [216.265396, 158.0], [217.722595, 115.0], [231.353607, 92.0], [237.116501, 80.0], [280.332886, 94.0], [341.101013, 99.0], [357.264313, 380.0], [415.716492, 94.0], [417.602112, 93.0], [441.806396, 108.0], [528.371826, 90.0], [536.698914, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quercetin 3-O-glucuronide (delta mass: 464.0976 Da; putative annotation: N/A; putative formula: C22H26O5P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "941.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:8621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347377", "EXTRACTSCAN": "25838", "SCANS": "25838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0209100000-4b306d5286ce599b3c22"}, "peaks": [[59.013, 20.0], [71.0131, 30.0], [85.0289, 27.0], [103.003304, 11.0], [113.0243, 41.0], [121.029297, 13.0], [151.003403, 114.0], [175.024506, 20.0], [178.998306, 92.0], [273.040588, 11.0], [283.024902, 10.0], [301.035187, 999.0], [302.038513, 151.0], [477.066986, 148.0], [478.070587, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-ADENOSYLHOMOCYSTEINE (delta mass: 36.9757 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_E:scan:2309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347378", "EXTRACTSCAN": "25839", "SCANS": "25839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-7b7016341e46bf28a927"}, "peaks": [[71.012299, 25.0], [74.989502, 31.0], [86.989502, 43.0], [116.927399, 10.0], [119.0159, 18.0], [129.000397, 12.0], [134.046097, 999.0], [135.050293, 87.0], [171.952301, 11.0], [176.037399, 29.0], [188.037903, 47.0], [248.059998, 30.0], [285.984497, 10.0], [383.114807, 79.0], [384.116394, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 80.0085 Da; putative annotation: N/A; putative formula: C5H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_HEG14_Ga.ve._1-B,5_01_16801:scan:598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347379", "EXTRACTSCAN": "25840", "SCANS": "25840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0290000000-ff9f593a785d94883bb7"}, "peaks": [[48.7771, 17.0], [51.904099, 18.0], [55.788101, 21.0], [55.818501, 16.0], [67.198799, 12.0], [73.585602, 22.0], [80.971703, 28.0], [102.6045, 20.0], [106.191498, 15.0], [110.238297, 16.0], [115.717796, 19.0], [123.3377, 15.0], [123.939796, 19.0], [124.243401, 20.0], [128.073196, 18.0], [135.076904, 21.0], [144.992401, 27.0], [154.238297, 19.0], [157.019897, 37.0], [158.031799, 24.0], [159.041, 167.0], [171.049698, 17.0], [172.278595, 30.0], [173.236694, 19.0], [187.966202, 39.0], [190.037506, 12.0], [194.193893, 17.0], [200.997406, 16.0], [201.052902, 39.0], [202.983795, 43.0], [211.081406, 180.0], [211.400101, 12.0], [214.061096, 21.0], [217.395905, 16.0], [228.766296, 11.0], [229.012802, 16.0], [229.086594, 52.0], [230.134094, 19.0], [238.284607, 13.0], [240.514999, 20.0], [244.126999, 13.0], [245.085602, 68.0], [246.210999, 20.0], [246.978607, 28.0], [247.1008, 999.0], [248.005707, 17.0], [248.101807, 266.0], [258.134796, 11.0], [290.167114, 21.0], [291.039093, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-omega-Acetylhistamine (delta mass: 42.9675 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_26:scan:4704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347380", "EXTRACTSCAN": "25841", "SCANS": "25841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1900000000-08d1570e5016f7d47bdf"}, "peaks": [[58.028599, 10.0], [59.012699, 77.0], [67.029099, 13.0], [75.007599, 47.0], [80.964104, 30.0], [81.044701, 18.0], [87.007698, 10.0], [93.044701, 21.0], [98.023499, 25.0], [110.053101, 18.0], [110.071198, 999.0], [110.094398, 16.0], [129.018204, 34.0], [130.991501, 42.0], [132.055603, 37.0], [134.071304, 88.0], [137.0345, 26.0], [152.081802, 62.0], [154.031296, 11.0], [154.0504, 12.0], [154.061096, 673.0], [178.061005, 26.0], [194.905106, 18.0], [195.050201, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Catechin 7-arabinofuranoside (delta mass: 422.122 Da; putative annotation: N/A; putative formula: C21H26O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096905_n:scan:439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347381", "EXTRACTSCAN": "25842", "SCANS": "25842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-c57439f2279cd98bbd1b"}, "peaks": [[109.028099, 19.0], [123.0438, 13.0], [125.023102, 48.0], [137.013397, 10.0], [137.0233, 133.0], [151.039398, 15.0], [165.018402, 24.0], [179.034103, 26.0], [203.070404, 33.0], [205.050003, 42.0], [245.082001, 130.0], [269.066711, 31.0], [289.072205, 999.0], [421.114594, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 77.9776 Da; putative annotation: N/A; putative formula: CH2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080950:Volunteer1_RBC_1h_NEG:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347382", "EXTRACTSCAN": "25843", "SCANS": "25843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-16180d593f18caef4f04"}, "peaks": [[64.485497, 10.0], [109.909103, 11.0], [109.910004, 21.0], [109.910797, 28.0], [109.911697, 26.0], [109.912598, 16.0], [110.0224, 15.0], [110.0233, 49.0], [110.024101, 89.0], [110.025002, 109.0], [110.025902, 93.0], [110.026802, 53.0], [110.027603, 17.0], [116.016197, 16.0], [116.017097, 26.0], [116.017998, 28.0], [116.018997, 22.0], [116.019897, 11.0], [127.980301, 13.0], [127.9814, 16.0], [127.982498, 12.0], [144.007599, 27.0], [144.008896, 199.0], [144.010193, 537.0], [144.011505, 884.0], [144.012802, 999.0], [144.014099, 793.0], [144.015396, 422.0], [144.016693, 124.0], [160.0056, 12.0], [160.007095, 14.0], [160.008606, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Inosine 5'-monophosphate (delta mass: 199.0609 Da; putative annotation: N/A; putative formula: C8H5N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:2378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347383", "EXTRACTSCAN": "25844", "SCANS": "25844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-235cac87a2d0ce5b2e98"}, "peaks": [[66.826401, 13.0], [78.959, 999.0], [91.865898, 35.0], [92.025398, 94.0], [96.969704, 148.0], [121.273003, 15.0], [121.600098, 15.0], [134.046997, 33.0], [135.031601, 89.0], [156.735504, 15.0], [253.874496, 17.0], [323.920685, 16.0], [346.056091, 33.0], [347.04071, 67.0], [545.86792, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2''-Galloylhyperin (delta mass: 616.0977 Da; putative annotation: N/A; putative formula: C31H24N2O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1231.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_GE4_01_3043:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347384", "EXTRACTSCAN": "25845", "SCANS": "25845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0109001000-03c0321e54f8a4c87b8c"}, "peaks": [[121.028198, 15.0], [151.000595, 91.0], [169.012604, 24.0], [178.996704, 56.0], [273.033997, 14.0], [301.034607, 999.0], [302.036591, 63.0], [313.059387, 41.0], [615.098877, 183.0], [616.103088, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 224.2142 Da; putative annotation: N/A; putative formula: C15H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:27_st2a_1h:scan:4220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347385", "EXTRACTSCAN": "25846", "SCANS": "25846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9421000000-699df8eeca79f2baa344"}, "peaks": [[50.101101, 75.0], [58.858601, 75.0], [59.012699, 999.0], [60.065201, 95.0], [70.195602, 82.0], [70.2388, 92.0], [71.012703, 617.0], [82.750801, 82.0], [85.028397, 85.0], [89.023201, 596.0], [95.525398, 83.0], [97.6577, 84.0], [98.670303, 92.0], [98.878998, 101.0], [101.0233, 527.0], [110.3983, 85.0], [111.260597, 80.0], [113.023201, 442.0], [114.4589, 78.0], [119.033997, 314.0], [199.787506, 92.0], [216.257996, 393.0], [216.264801, 121.0], [217.722305, 112.0], [231.353394, 91.0], [237.116394, 80.0], [280.332611, 94.0], [341.101593, 97.0], [357.263794, 373.0], [415.717285, 93.0], [417.601501, 92.0], [441.805695, 107.0], [528.37262, 89.0], [536.698486, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 631.6329 Da; putative annotation: N/A; putative formula: C37H77N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "972.742000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_E_2_NEG_C18:scan:11100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347386", "EXTRACTSCAN": "25847", "SCANS": "25847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9601000000-c20acd9e8837addcedea"}, "peaks": [[53.238201, 115.0], [59.013599, 999.0], [59.774101, 105.0], [60.3269, 112.0], [71.013496, 429.0], [73.028999, 148.0], [89.0242, 747.0], [101.0243, 522.0], [113.0243, 455.0], [119.034698, 345.0], [141.761993, 115.0], [145.116104, 125.0], [178.284195, 211.0], [179.056396, 192.0], [279.497986, 126.0], [339.255402, 128.0], [351.904297, 116.0], [392.391907, 145.0], [648.635193, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 654.3457 Da; putative annotation: N/A; putative formula: C43H46N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347387", "EXTRACTSCAN": "25848", "SCANS": "25848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9400000001-8bd137618c3e30054ad0"}, "peaks": [[50.2229, 34.0], [54.254501, 34.0], [55.0182, 63.0], [57.033699, 44.0], [59.010201, 74.0], [59.0131, 999.0], [59.6563, 35.0], [69.034103, 53.0], [71.013298, 644.0], [72.992699, 68.0], [73.028999, 112.0], [83.013397, 60.0], [85.029198, 271.0], [87.0084, 96.0], [89.024101, 615.0], [95.013702, 71.0], [97.029404, 90.0], [99.008499, 69.0], [101.0242, 496.0], [113.024399, 402.0], [119.035004, 222.0], [125.024498, 111.0], [131.034805, 73.0], [143.034698, 118.0], [161.045502, 107.0], [179.055893, 197.0], [193.9505, 45.0], [215.485596, 41.0], [221.067001, 236.0], [379.495392, 41.0], [383.120911, 86.0], [509.493591, 48.0], [671.34613, 109.0], [890.497681, 54.0], [995.450684, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU081751 2-Hydroxy-3-phenoxypropyl prop-2-enoate|2-Hydroxy-3-phenoxypropyl acrylate|(2-hydroxy-3-phenoxypropyl) prop-2-enoate (delta mass: 135.9747 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_mix500_neg_CE45:scan:3816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347388", "EXTRACTSCAN": "25849", "SCANS": "25849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-00d309f22ea7ad513c72"}, "peaks": [[57.0341, 15.0], [73.065598, 57.0], [84.990402, 48.0], [94.297897, 10.0], [101.196899, 10.0], [112.985603, 31.0], [121.004402, 14.0], [121.029404, 999.0], [128.207306, 10.0], [141.053207, 68.0], [147.008606, 218.0], [165.019302, 91.0], [190.998505, 17.0], [198.924805, 10.0], [207.888702, 43.0], [221.081802, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EA280954 Bicalutamide|(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide (delta mass: 62.9957 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_506:scan:7346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347389", "EXTRACTSCAN": "25850", "SCANS": "25850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0930000000-b530624cb1b017568d54"}, "peaks": [[61.9879, 56.0], [63.961899, 34.0], [78.985703, 26.0], [95.0298, 12.0], [111.025398, 12.0], [158.992294, 54.0], [173.007996, 99.0], [184.038101, 383.0], [185.033401, 999.0], [227.044006, 21.0], [255.038895, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 107.0737 Da; putative annotation: N/A; putative formula: C7H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347390", "EXTRACTSCAN": "25851", "SCANS": "25851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-9600000000-62f010c95ec8c750e3d9"}, "peaks": [[59.010101, 10.0], [59.012798, 715.0], [71.012802, 347.0], [85.028603, 33.0], [87.007599, 10.0], [89.023399, 883.0], [94.028702, 35.0], [101.023499, 31.0], [113.023399, 57.0], [119.034103, 15.0], [124.039597, 11.0], [128.070694, 119.0], [130.086395, 999.0], [131.033905, 55.0], [144.044403, 50.0], [146.060394, 33.0], [149.0448, 76.0], [166.050598, 27.0], [214.156403, 16.0], [256.094391, 59.0], [256.124115, 55.0], [256.166107, 14.0], [256.198395, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hyperin (delta mass: 478.0924 Da; putative annotation: N/A; putative formula: C27H18N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "941.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:10313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347391", "EXTRACTSCAN": "25852", "SCANS": "25852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1119100000-672cfa1ad45dc0d87603"}, "peaks": [[53.8591, 29.0], [56.673302, 32.0], [56.702499, 29.0], [60.556301, 32.0], [64.732697, 30.0], [70.445999, 35.0], [91.777397, 32.0], [91.913101, 59.0], [97.651001, 32.0], [99.100502, 35.0], [99.5811, 36.0], [104.7061, 36.0], [114.715302, 30.0], [118.581001, 37.0], [120.036598, 33.0], [123.141502, 35.0], [151.003693, 67.0], [154.167892, 39.0], [163.113495, 47.0], [175.039703, 54.0], [178.998596, 52.0], [255.030396, 49.0], [271.025085, 137.0], [272.032501, 45.0], [288.417206, 42.0], [296.979401, 45.0], [300.027405, 999.0], [300.998413, 237.0], [301.034698, 614.0], [302.002502, 79.0], [302.038605, 60.0], [388.029297, 41.0], [400.709015, 40.0], [463.088715, 144.0], [466.524597, 39.0], [496.407288, 41.0], [503.411285, 38.0], [534.10321, 37.0], [639.132812, 115.0], [706.815186, 40.0], [784.168884, 38.0], [822.42749, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-ADENOSYLHOMOCYSTEINE (delta mass: 57.9557 Da; putative annotation: N/A; putative formula: CO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_E:scan:2312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347392", "EXTRACTSCAN": "25853", "SCANS": "25853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-bb036aa9528ed495bf4d"}, "peaks": [[71.012299, 18.0], [74.989502, 21.0], [86.989601, 29.0], [113.023201, 11.0], [129.0009, 12.0], [134.046097, 999.0], [135.050705, 14.0], [156.008896, 32.0], [175.042206, 11.0], [176.037796, 28.0], [188.037994, 35.0], [198.019897, 27.0], [226.015198, 23.0], [242.046707, 18.0], [248.059906, 24.0], [270.041992, 16.0], [383.114594, 88.0], [405.096497, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hyperin (delta mass: 156.042 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:8501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347393", "EXTRACTSCAN": "25854", "SCANS": "25854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2419000000-4540f02f02c3c6713200"}, "peaks": [[50.054901, 36.0], [51.615898, 33.0], [55.364399, 32.0], [56.441101, 34.0], [58.473499, 39.0], [60.916801, 48.0], [65.526497, 38.0], [75.642601, 46.0], [79.934799, 43.0], [88.964302, 41.0], [91.912399, 63.0], [91.914803, 57.0], [95.825302, 53.0], [121.029602, 65.0], [123.332397, 49.0], [126.905403, 75.0], [129.019394, 53.0], [139.165802, 46.0], [139.325699, 50.0], [151.003494, 100.0], [154.434296, 44.0], [165.055603, 52.0], [168.320999, 48.0], [169.014206, 68.0], [178.998199, 127.0], [182.647797, 44.0], [189.0401, 45.0], [213.056503, 47.0], [220.754395, 48.0], [255.030701, 69.0], [268.239105, 50.0], [271.024506, 119.0], [300.027313, 999.0], [301.034302, 514.0], [359.388702, 53.0], [362.09079, 60.0], [386.388397, 67.0], [395.081207, 60.0], [395.375092, 62.0], [463.088287, 139.0], [464.090912, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 38.9776 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347394", "EXTRACTSCAN": "25855", "SCANS": "25855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9750000000-2f3809b48820b51819db"}, "peaks": [[56.210999, 43.0], [58.005798, 68.0], [59.013699, 567.0], [59.846298, 44.0], [65.358299, 50.0], [71.013901, 530.0], [75.008797, 462.0], [76.655998, 47.0], [79.957497, 177.0], [80.9655, 48.0], [81.9533, 56.0], [87.009003, 61.0], [89.024498, 999.0], [99.0065, 50.0], [101.024696, 121.0], [107.672096, 45.0], [108.878799, 49.0], [112.985603, 68.0], [113.024696, 148.0], [119.944901, 41.0], [136.076706, 429.0], [137.0802, 610.0], [141.016907, 261.0], [143.900497, 48.0], [151.001495, 184.0], [153.017197, 93.0], [155.108002, 46.0], [157.011902, 201.0], [161.046295, 63.0], [179.056305, 117.0], [217.036896, 995.0], [217.108002, 267.0], [218.010895, 49.0], [218.029495, 459.0], [218.039001, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-Coumaroylquinic acid (delta mass: 338.0998 Da; putative annotation: N/A; putative formula: C13H20N6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:6815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347395", "EXTRACTSCAN": "25856", "SCANS": "25856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-517920686af87c0601cc"}, "peaks": [[119.050003, 138.0], [155.034698, 17.0], [163.039902, 999.0], [164.043198, 86.0], [169.014008, 12.0], [173.045395, 33.0], [191.055801, 75.0], [300.99881, 12.0], [337.092896, 94.0], [338.096985, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 492.2921 Da; putative annotation: N/A; putative formula: C21H36N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347396", "EXTRACTSCAN": "25857", "SCANS": "25857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9500000000-43ac5f9210e92829b166"}, "peaks": [[54.6451, 42.0], [55.003899, 45.0], [55.018101, 46.0], [59.012901, 999.0], [63.268398, 37.0], [71.013, 686.0], [72.992401, 53.0], [73.028603, 102.0], [82.643402, 53.0], [83.013199, 47.0], [85.024399, 43.0], [85.028801, 240.0], [87.008301, 96.0], [87.402702, 56.0], [87.408096, 48.0], [89.023804, 406.0], [90.172401, 46.0], [99.008797, 64.0], [101.024002, 495.0], [113.0243, 287.0], [113.045998, 54.0], [119.034798, 186.0], [119.907097, 46.0], [123.783501, 47.0], [125.0243, 145.0], [131.034897, 85.0], [143.034897, 99.0], [153.294098, 50.0], [161.045807, 97.0], [179.056198, 120.0], [185.585098, 48.0], [221.066498, 246.0], [339.737091, 56.0], [347.242096, 59.0], [383.116608, 53.0], [398.650696, 53.0], [509.291901, 70.0], [671.344482, 115.0], [735.530823, 57.0], [833.405518, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-[6-deoxy-.alpha.-L-mannopyranosyl-(1->6)]-.beta.-D-galactopyranoside (delta mass: 146.0375 Da; putative annotation: N/A; putative formula: C2H6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:4296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347397", "EXTRACTSCAN": "25858", "SCANS": "25858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0039000001-13a71d39d8cd405a0938"}, "peaks": [[151.002701, 32.0], [178.997192, 27.0], [243.029907, 23.0], [254.022598, 19.0], [255.0298, 99.0], [256.0336, 16.0], [271.024902, 250.0], [272.030487, 39.0], [299.018707, 17.0], [300.027588, 999.0], [301.032288, 198.0], [302.036194, 15.0], [755.202698, 79.0], [756.210083, 26.0], [901.241882, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Hydroxy-9-[[(E)-2-(hydroxymethyl)-3-[3-(hydroxymethyl)-6-propan-2-ylcyclohex-2-en-1-yl]prop-2-enoyl]oxymethyl]-1-oxo-6-propan-2-yl-3,5a,6,7,8,9a-hexahydro-2-benzoxepine-4-carboxylic acid (delta mass: 534.2765 Da; putative annotation: N/A; putative formula: C28H42N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1067.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E10_RE10_01_8286:scan:472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347398", "EXTRACTSCAN": "25859", "SCANS": "25859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390010000-283ba9b0ff8ad9602360"}, "peaks": [[151.112198, 12.0], [173.133194, 392.0], [174.137497, 15.0], [191.144394, 22.0], [205.122894, 31.0], [223.134003, 22.0], [235.134003, 68.0], [253.144394, 999.0], [254.148102, 67.0], [489.287415, 11.0], [533.276428, 149.0], [534.280518, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-Coumaroylquinic acid (delta mass: 920.9723 Da; putative annotation: N/A; putative formula: C64H124N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1258.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G2_GG2_01_8338:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347399", "EXTRACTSCAN": "25860", "SCANS": "25860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0901000000-f95e3b240295375376f1"}, "peaks": [[111.045799, 10.0], [119.049698, 176.0], [155.036499, 24.0], [163.040405, 999.0], [164.044098, 70.0], [173.045303, 64.0], [191.054199, 71.0], [337.092712, 195.0], [338.094696, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 30.0254 Da; putative annotation: N/A; putative formula: H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:8462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347400", "EXTRACTSCAN": "25861", "SCANS": "25861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9801000000-b4b87105fe516648c789"}, "peaks": [[53.0592, 33.0], [59.0131, 999.0], [60.947201, 33.0], [62.260601, 37.0], [64.236702, 42.0], [65.471199, 42.0], [71.013199, 464.0], [71.438103, 37.0], [72.191399, 42.0], [78.585197, 39.0], [83.013199, 61.0], [85.029099, 78.0], [87.0084, 41.0], [89.024002, 871.0], [91.913803, 58.0], [93.995201, 35.0], [97.205002, 38.0], [97.950897, 37.0], [101.024101, 521.0], [109.029198, 92.0], [113.0243, 312.0], [119.034698, 330.0], [120.396103, 41.0], [125.024002, 47.0], [135.045105, 181.0], [155.473801, 50.0], [161.024094, 317.0], [161.060699, 247.0], [162.032104, 42.0], [163.039993, 116.0], [164.559799, 46.0], [174.955795, 92.0], [175.040207, 59.0], [177.055801, 109.0], [179.055496, 54.0], [191.071198, 45.0], [192.042999, 53.0], [193.050598, 79.0], [205.050598, 86.0], [315.014893, 54.0], [315.173706, 48.0], [341.104187, 79.0], [371.134491, 462.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitexin 4-O-glucoside (delta mass: 67.9892 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347401", "EXTRACTSCAN": "25862", "SCANS": "25862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2191310000-e1e6993de0660ccdb44b"}, "peaks": [[59.012199, 46.0], [71.012299, 43.0], [89.023003, 39.0], [96.958702, 119.0], [99.379799, 11.0], [101.023201, 34.0], [108.277901, 11.0], [112.984398, 14.0], [113.023003, 18.0], [119.033501, 16.0], [141.731293, 14.0], [155.002304, 11.0], [162.124695, 11.0], [200.274307, 11.0], [213.4384, 14.0], [293.04541, 999.0], [305.043488, 17.0], [310.644806, 13.0], [311.055603, 112.0], [333.038605, 44.0], [413.087585, 430.0], [427.163086, 13.0], [593.150696, 157.0], [615.122498, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 296.1905 Da; putative annotation: N/A; putative formula: C17H29O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:13234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347402", "EXTRACTSCAN": "25863", "SCANS": "25863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9400000000-b49d895ac3d153f1e807"}, "peaks": [[56.249199, 73.0], [59.013, 859.0], [60.520401, 75.0], [70.382797, 81.0], [71.0131, 408.0], [74.485603, 106.0], [87.008499, 115.0], [89.023903, 999.0], [91.913902, 313.0], [101.024101, 342.0], [112.985703, 142.0], [113.0243, 366.0], [119.034897, 408.0], [130.394608, 101.0], [159.915207, 92.0], [179.055298, 112.0], [188.998398, 95.0], [277.21759, 285.0], [341.109406, 161.0], [410.329987, 131.0], [425.0047, 115.0], [510.601593, 100.0], [568.460022, 106.0], [585.913086, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ302152 Flufenamic acid|Arlef|2-[3-(trifluoromethyl)anilino]benzoic acid (delta mass: 84.9781 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:8571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347403", "EXTRACTSCAN": "25864", "SCANS": "25864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-ab5527a8dffb0bfd4b76"}, "peaks": [[61.987801, 93.0], [176.050903, 23.0], [196.057205, 15.0], [216.063202, 56.0], [234.053406, 21.0], [236.0448, 18.0], [236.069504, 999.0], [237.072495, 17.0], [280.059296, 73.0], [297.152893, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 62.9951 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347404", "EXTRACTSCAN": "25865", "SCANS": "25865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-46557947eff4bee4f861"}, "peaks": [[61.987, 146.0], [72.991699, 147.0], [123.0438, 45.0], [133.028198, 46.0], [135.0439, 111.0], [161.0233, 999.0], [179.033997, 167.0], [197.044601, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 63.0234 Da; putative annotation: N/A; putative formula: C3HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:6032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347405", "EXTRACTSCAN": "25866", "SCANS": "25866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9620000000-40a21a3c2a63ec9b7183"}, "peaks": [[57.0336, 59.0], [59.011799, 48.0], [61.987099, 59.0], [63.991402, 48.0], [68.022598, 48.0], [71.564499, 48.0], [78.956703, 999.0], [82.029297, 48.0], [86.021301, 48.0], [96.964104, 478.0], [97.375603, 48.0], [97.769798, 48.0], [103.034599, 48.0], [110.034103, 48.0], [112.298203, 48.0], [113.0261, 48.0], [115.013, 48.0], [118.949699, 48.0], [124.036598, 48.0], [125.032402, 48.0], [128.031296, 48.0], [129.020706, 48.0], [136.025406, 59.0], [138.983398, 113.0], [147.026001, 59.0], [148.997406, 48.0], [150.975006, 59.0], [154.041702, 48.0], [154.967499, 48.0], [156.934906, 48.0], [159.038696, 48.0], [160.956802, 59.0], [168.992493, 59.0], [177.990005, 48.0], [181.072495, 48.0], [188.002304, 48.0], [192.985306, 48.0], [196.107895, 48.0], [199.005707, 48.0], [201.980606, 48.0], [203.994904, 48.0], [208.021103, 48.0], [211.001205, 59.0], [241.015701, 113.0], [258.246002, 48.0], [259.028015, 113.0], [273.02301, 48.0], [275.807404, 48.0], [276.192596, 48.0], [322.041199, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 147.0545 Da; putative annotation: N/A; putative formula: C6H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347406", "EXTRACTSCAN": "25867", "SCANS": "25867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-20daae582a13edc0b493"}, "peaks": [[78.959099, 999.0], [92.025398, 19.0], [96.969597, 87.0], [107.036301, 42.0], [134.047394, 95.0], [346.056091, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclic adenosine diphosphate ribose (delta mass: 122.5505 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.604000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_cell_15_MSMS:scan:2079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347407", "EXTRACTSCAN": "25868", "SCANS": "25868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9200000000-3ef048dc7b7841e73771"}, "peaks": [[62.964001, 16.0], [78.959099, 999.0], [96.969597, 84.0], [107.036598, 14.0], [134.047195, 131.0], [158.9254, 161.0], [174.979904, 16.0], [272.957611, 28.0], [328.047394, 14.0], [540.053528, 75.0], [541.0578, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 402.3496 Da; putative annotation: N/A; putative formula: C27H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.374000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_75_03:scan:3368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347408", "EXTRACTSCAN": "25869", "SCANS": "25869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9400000000-e65084a5ef2fdce0d738"}, "peaks": [[55.017799, 11.0], [57.033401, 49.0], [59.0126, 53.0], [67.370102, 75.0], [67.371902, 17.0], [69.033302, 10.0], [71.012604, 88.0], [72.991898, 49.0], [75.007599, 999.0], [83.012703, 36.0], [85.028297, 650.0], [87.007599, 49.0], [95.012703, 102.0], [99.007599, 56.0], [103.002403, 33.0], [112.015701, 38.0], [113.023399, 698.0], [115.002602, 15.0], [116.010498, 35.0], [117.018402, 44.0], [129.018295, 84.0], [130.997696, 35.0], [149.247299, 12.0], [157.013397, 132.0], [157.833603, 11.0], [175.0242, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-.alpha.-L-mannopyranosyl-(1->2)-[6-deoxy-.alpha.-L-mannopyranosyl-(1->6)]-.beta.-D-galactopyranoside (delta mass: 162.0327 Da; putative annotation: N/A; putative formula: C2H6N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347409", "EXTRACTSCAN": "25870", "SCANS": "25870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0029000101-b1f4ede8127db60fb9bd"}, "peaks": [[151.002502, 37.0], [161.0233, 20.0], [178.998093, 40.0], [243.029404, 19.0], [255.029694, 93.0], [256.034302, 12.0], [271.024811, 194.0], [272.029694, 38.0], [299.020111, 24.0], [300.027496, 999.0], [301.032196, 196.0], [755.20343, 139.0], [756.209717, 54.0], [917.235596, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-p-Coumaroylquinic acid (delta mass: 344.1254 Da; putative annotation: N/A; putative formula: C11H24N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:7537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347410", "EXTRACTSCAN": "25871", "SCANS": "25871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-844d80b96d50e1a0675b"}, "peaks": [[87.008499, 21.0], [93.0345, 88.0], [111.045197, 18.0], [163.039993, 53.0], [173.045303, 95.0], [191.056107, 999.0], [192.059494, 72.0], [337.092987, 158.0], [338.096313, 21.0], [345.133911, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindoleacetic acid; LC-tDDA; CE10 (delta mass: 45.0101 Da; putative annotation: N/A; putative formula: CH4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-4:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347411", "EXTRACTSCAN": "25872", "SCANS": "25872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0910000000-fcd03f52a697d44b46cb"}, "peaks": [[59.8988, 12.0], [87.925201, 52.0], [103.920097, 101.0], [106.943398, 23.0], [123.945999, 12.0], [145.930298, 23.0], [146.9384, 48.0], [148.052704, 11.0], [161.024307, 41.0], [174.031799, 32.0], [175.039795, 54.0], [176.047607, 293.0], [177.050903, 31.0], [189.055405, 999.0], [190.058701, 125.0], [190.928299, 18.0], [191.071106, 886.0], [192.076004, 87.0], [208.037292, 12.0], [216.989395, 13.0], [217.084, 22.0], [235.060806, 380.0], [235.094604, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Wogonoside (delta mass: 460.105 Da; putative annotation: N/A; putative formula: C30H21OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:5003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347412", "EXTRACTSCAN": "25873", "SCANS": "25873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3590000000-4dd88c0f0b2f18e8cd21"}, "peaks": [[52.758598, 13.0], [59.014599, 38.0], [71.014297, 41.0], [75.009399, 32.0], [85.029999, 159.0], [95.014503, 60.0], [99.009399, 54.0], [103.004898, 25.0], [113.005302, 25.0], [113.0252, 375.0], [115.005096, 20.0], [117.0205, 41.0], [129.018097, 20.0], [147.368896, 13.0], [175.025208, 128.0], [268.039001, 101.0], [283.0625, 999.0], [283.143799, 30.0], [459.094086, 107.0], [607.916016, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8,16-dihydroxyserrulat-19-oic acid (delta mass: 28.172 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.379000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:2133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347413", "EXTRACTSCAN": "25874", "SCANS": "25874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0491000000-8d76ce6b75e42ef05b8f"}, "peaks": [[143.050598, 12.0], [145.067993, 25.0], [159.081207, 183.0], [160.086594, 96.0], [161.090393, 46.0], [173.068405, 18.0], [174.067703, 33.0], [175.075394, 145.0], [176.082199, 23.0], [177.062302, 12.0], [187.090805, 25.0], [188.086899, 16.0], [189.055206, 14.0], [190.065994, 13.0], [192.078003, 14.0], [203.070496, 16.0], [215.104996, 12.0], [271.209595, 17.0], [272.192413, 13.0], [273.182587, 13.0], [274.187988, 11.0], [285.184906, 18.0], [287.194092, 92.0], [288.210297, 33.0], [289.214813, 999.0], [290.219604, 243.0], [291.212311, 28.0], [315.194885, 20.0], [317.205688, 37.0], [318.207397, 26.0], [333.203491, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-monophosphate (delta mass: 175.0488 Da; putative annotation: N/A; putative formula: C7H13NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd_20211214104940:scan:3259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347414", "EXTRACTSCAN": "25875", "SCANS": "25875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9101000000-25104a4f3ea14313fac0"}, "peaks": [[50.736099, 26.0], [53.4893, 28.0], [60.2547, 23.0], [78.959099, 999.0], [79.279297, 29.0], [82.6595, 27.0], [96.969597, 414.0], [111.019897, 91.0], [116.087502, 29.0], [138.980103, 32.0], [140.683807, 26.0], [143.576996, 26.0], [150.980301, 28.0], [152.531601, 25.0], [154.471405, 26.0], [184.1315, 27.0], [211.001694, 56.0], [252.358597, 27.0], [303.222809, 31.0], [323.029114, 198.0], [340.105011, 28.0], [423.08551, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 5-phosphate (delta mass: 122.0297 Da; putative annotation: N/A; putative formula: C6H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347415", "EXTRACTSCAN": "25876", "SCANS": "25876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-98bd21ee82f24ebe69ce"}, "peaks": [[59.013, 18.0], [71.012802, 11.0], [72.992798, 11.0], [78.957802, 999.0], [78.968597, 41.0], [78.973602, 29.0], [85.028999, 14.0], [87.007301, 29.0], [96.968102, 335.0], [138.979202, 18.0], [139.031006, 150.0], [150.979599, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 11.0017 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.949000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:4619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347416", "EXTRACTSCAN": "25877", "SCANS": "25877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0900000000-5c66c61b0f3bd93d6692"}, "peaks": [[59.012501, 14.0], [68.871002, 13.0], [72.973198, 13.0], [85.928596, 53.0], [87.007401, 49.0], [87.924004, 78.0], [88.932098, 12.0], [89.023102, 15.0], [100.912903, 20.0], [100.952202, 264.0], [100.9589, 11.0], [101.923599, 62.0], [101.950699, 28.0], [102.922203, 11.0], [103.918999, 515.0], [104.920197, 10.0], [104.926804, 108.0], [105.934601, 16.0], [106.942101, 26.0], [115.919601, 350.0], [116.963203, 105.0], [121.949898, 22.0], [123.945602, 36.0], [126.099503, 11.0], [142.982193, 11.0], [144.896698, 23.0], [144.930603, 10.0], [144.9422, 122.0], [144.958405, 999.0], [145.940796, 19.0], [160.892197, 37.0], [177.956299, 64.0], [188.100693, 10.0], [188.9207, 12.0], [188.9487, 52.0], [189.055603, 10.0], [189.076202, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Prostaglandin E1 (delta mass: 14.0163 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:PTG_T2_2:scan:2268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347417", "EXTRACTSCAN": "25878", "SCANS": "25878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0298000000-cebbd7b9c2648f9a0ba1"}, "peaks": [[109.066101, 43.0], [113.097504, 82.0], [123.081802, 23.0], [137.097504, 60.0], [161.097305, 10.0], [163.113205, 18.0], [177.128906, 29.0], [185.118607, 13.0], [191.144608, 120.0], [209.118805, 70.0], [217.123901, 40.0], [219.175903, 79.0], [221.118805, 63.0], [223.134293, 86.0], [235.134506, 392.0], [245.191406, 11.0], [255.212906, 14.0], [271.207489, 12.0], [273.222992, 406.0], [275.202301, 13.0], [299.202087, 20.0], [317.213013, 999.0], [335.223602, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylacetylglutamine (delta mass: 291.8963 Da; putative annotation: N/A; putative formula: C12H4O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:3717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347418", "EXTRACTSCAN": "25879", "SCANS": "25879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-610f62052440d2ae14ff"}, "peaks": [[109.039299, 25.0], [125.034302, 20.0], [127.050003, 151.0], [128.033997, 52.0], [145.060699, 999.0], [146.064606, 55.0], [263.104004, 152.0], [264.107391, 24.0], [281.060486, 12.0], [549.197693, 42.0], [550.200378, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 88.1508 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_MOCK_48HRS_A_LIPID_028_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347419", "EXTRACTSCAN": "25880", "SCANS": "25880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mk-0900000000-dfc1c37a22dba69064f8"}, "peaks": [[82.962997, 55.0], [97.122902, 136.0], [102.618301, 82.0], [103.6091, 43.0], [109.112099, 182.0], [110.2006, 28.0], [111.201599, 28.0], [112.1502, 33.0], [124.020103, 37.0], [125.037498, 60.0], [128.107498, 71.0], [131.057098, 127.0], [132.237595, 131.0], [136.942795, 52.0], [139.100906, 76.0], [145.278503, 38.0], [151.193207, 323.0], [153.082108, 70.0], [154.138504, 110.0], [155.179901, 586.0], [156.141205, 46.0], [158.243805, 34.0], [169.190399, 999.0], [170.252106, 107.0], [171.150101, 215.0], [183.194595, 47.0], [186.165497, 211.0], [195.103607, 801.0], [196.147903, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sibiricose A6 (delta mass: 113.9944 Da; putative annotation: N/A; putative formula: C4H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347420", "EXTRACTSCAN": "25881", "SCANS": "25881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290010000-45b1110b516430697a38"}, "peaks": [[112.933502, 31.0], [112.9347, 90.0], [112.935799, 164.0], [112.936897, 230.0], [112.938103, 196.0], [112.939201, 117.0], [112.940399, 42.0], [112.983299, 17.0], [112.984398, 28.0], [112.985603, 32.0], [112.986702, 22.0], [112.999298, 16.0], [179.053497, 22.0], [179.055695, 31.0], [179.057999, 25.0], [205.034607, 26.0], [205.037399, 40.0], [205.040207, 91.0], [205.042892, 271.0], [205.0457, 586.0], [205.048492, 929.0], [205.0513, 999.0], [205.054092, 669.0], [205.0569, 338.0], [205.059601, 82.0], [206.049194, 29.0], [206.052002, 47.0], [206.054794, 50.0], [206.057602, 32.0], [223.054306, 49.0], [223.057495, 90.0], [223.060593, 127.0], [223.063797, 110.0], [223.066895, 65.0], [223.070099, 24.0], [341.096497, 28.0], [341.102509, 51.0], [341.10849, 70.0], [341.11441, 58.0], [341.120392, 34.0], [367.095795, 24.0], [367.102509, 31.0], [367.109192, 25.0], [547.129028, 22.0], [547.141113, 70.0], [547.15332, 122.0], [547.165405, 162.0], [547.177612, 129.0], [547.189697, 76.0], [547.201782, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Trihydroxy-4-(((2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 921.0271 Da; putative annotation: N/A; putative formula: C35H23N9O14S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1288.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347421", "EXTRACTSCAN": "25882", "SCANS": "25882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901000000-3ed762c4bdab15a55aea"}, "peaks": [[93.035698, 30.0], [111.044701, 15.0], [134.037506, 75.0], [137.0242, 27.0], [155.033707, 47.0], [173.045807, 999.0], [174.049393, 38.0], [193.050705, 184.0], [367.105286, 180.0], [368.111206, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 264.2464 Da; putative annotation: N/A; putative formula: C18H32O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.535000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegf:scan:688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347422", "EXTRACTSCAN": "25883", "SCANS": "25883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-baa8d0cb7b980972e1dc"}, "peaks": [[78.959, 999.0], [96.969803, 78.0], [150.980804, 10.0], [152.996201, 203.0], [171.006897, 10.0], [267.233612, 23.0], [281.249207, 51.0], [738.508118, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gentisic acid - 40.0 eV (delta mass: 43.9899 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_56RM_BESC-833-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1028:scan:1165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347423", "EXTRACTSCAN": "25884", "SCANS": "25884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-32714e75c424f3c4ed4f"}, "peaks": [[65.003304, 13.0], [81.0345, 27.0], [91.018898, 45.0], [99.045403, 12.0], [108.021698, 309.0], [109.029503, 999.0], [109.033997, 33.0], [109.036003, 27.0], [147.898499, 13.0], [147.907394, 17.0], [147.916794, 24.0], [147.9263, 22.0], [147.936005, 16.0], [151.061096, 37.0], [153.019196, 69.0], [153.056198, 10.0], [173.499298, 15.0], [197.009201, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 238.1217 Da; putative annotation: N/A; putative formula: C14H14N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098448_n:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347424", "EXTRACTSCAN": "25885", "SCANS": "25885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mq0-8900000000-b338c893e5c092a88c38"}, "peaks": [[53.822701, 21.0], [55.0173, 33.0], [57.033001, 26.0], [59.012402, 993.0], [59.131901, 22.0], [64.8032, 24.0], [69.239098, 30.0], [71.012398, 706.0], [71.204697, 24.0], [72.991699, 38.0], [73.027901, 75.0], [83.012299, 67.0], [85.028, 127.0], [85.577301, 24.0], [87.007202, 159.0], [89.023003, 999.0], [95.012398, 69.0], [99.007301, 40.0], [101.023003, 744.0], [110.036598, 29.0], [113.023201, 512.0], [119.033798, 535.0], [125.023003, 97.0], [131.033997, 53.0], [137.023605, 36.0], [143.033905, 113.0], [149.045197, 41.0], [161.044403, 174.0], [166.062393, 349.0], [179.055603, 134.0], [181.086304, 749.0], [221.0672, 39.0], [235.082306, 66.0], [241.824097, 29.0], [245.066605, 36.0], [289.070587, 56.0], [289.931885, 32.0], [323.098999, 67.0], [338.552612, 33.0], [397.136505, 211.0], [417.178192, 77.0], [579.228027, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5'-Methylthioinosine (delta mass: 298.0638 Da; putative annotation: N/A; putative formula: C13H10N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:6376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347425", "EXTRACTSCAN": "25886", "SCANS": "25886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-e378562e5d4f8da6a59a"}, "peaks": [[75.008102, 28.0], [89.023903, 12.0], [135.0298, 999.0], [135.044296, 29.0], [136.033096, 44.0], [161.0242, 18.0], [177.019302, 19.0], [179.034698, 68.0], [180.0383, 11.0], [221.009003, 33.0], [264.998901, 24.0], [297.061615, 98.0], [298.065002, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Trihydroxy-4-(((2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 386.1958 Da; putative annotation: N/A; putative formula: C21H30N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:7699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347426", "EXTRACTSCAN": "25887", "SCANS": "25887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901000000-19d2591dd6e207c0704f"}, "peaks": [[71.013298, 11.0], [93.034401, 39.0], [111.045097, 11.0], [125.024399, 12.0], [134.037399, 39.0], [137.024506, 27.0], [149.060699, 10.0], [155.035004, 33.0], [169.014404, 11.0], [173.045502, 999.0], [174.048798, 71.0], [193.050598, 148.0], [194.053894, 23.0], [300.998413, 14.0], [367.10321, 123.0], [368.105804, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 267.2592 Da; putative annotation: N/A; putative formula: C17H33NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Ga.mo._1-C,6_01_16812:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347427", "EXTRACTSCAN": "25888", "SCANS": "25888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-bb1d69208b9a27d0bac2"}, "peaks": [[202.026596, 999.0], [203.030502, 120.0], [204.0289, 17.0], [213.055099, 65.0], [214.056702, 11.0], [225.156601, 36.0], [267.071503, 13.0], [268.076691, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8,17-dihydroxyserrulat-14-en-19-oic acid (delta mass: 4.1666 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:1617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347428", "EXTRACTSCAN": "25889", "SCANS": "25889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-0970000000-1c9912e6198cb09c7b97"}, "peaks": [[143.050903, 83.0], [144.058395, 15.0], [145.065704, 80.0], [146.078094, 14.0], [147.0401, 12.0], [157.065308, 84.0], [159.081299, 859.0], [160.088303, 286.0], [161.096802, 526.0], [162.097305, 62.0], [163.092407, 18.0], [173.093307, 48.0], [174.071701, 37.0], [175.075806, 417.0], [176.082108, 36.0], [177.058502, 38.0], [187.111603, 209.0], [188.118301, 33.0], [189.113297, 12.0], [191.067001, 21.0], [193.082199, 12.0], [203.072403, 20.0], [213.123596, 15.0], [227.146805, 11.0], [241.166199, 13.0], [245.159607, 24.0], [253.158707, 27.0], [255.164993, 28.0], [257.188385, 145.0], [269.189392, 550.0], [270.192505, 113.0], [271.172485, 42.0], [272.173004, 11.0], [273.184906, 26.0], [275.166901, 10.0], [285.18399, 109.0], [286.188385, 26.0], [287.200012, 999.0], [288.201294, 177.0], [289.200714, 31.0], [291.192108, 101.0], [292.197113, 17.0], [331.191193, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 102.1663 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_QC-NIST_L_214_NEG_17Oct16_Lola-WCSH8005:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347429", "EXTRACTSCAN": "25890", "SCANS": "25890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-0920000000-60aaeb1addc07732f815"}, "peaks": [[57.0546, 15.0], [59.057899, 17.0], [86.949898, 29.0], [97.141098, 13.0], [99.176201, 21.0], [101.186302, 21.0], [113.318802, 13.0], [115.198601, 64.0], [121.363403, 11.0], [123.198196, 31.0], [125.041397, 137.0], [127.182198, 169.0], [129.130005, 65.0], [137.196503, 30.0], [139.240295, 120.0], [141.166504, 62.0], [145.184601, 217.0], [153.330399, 77.0], [155.106903, 25.0], [165.314301, 197.0], [167.193497, 316.0], [169.216599, 291.0], [183.204193, 999.0], [184.292007, 46.0], [185.096893, 67.0], [191.332703, 11.0], [197.214706, 52.0], [199.459793, 21.0], [204.326294, 36.0], [207.239899, 14.0], [209.220505, 689.0], [227.5103, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 14.1234 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347430", "EXTRACTSCAN": "25891", "SCANS": "25891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9360000000-44265e9f9fed8d0e42b0"}, "peaks": [[59.0126, 211.0], [60.7981, 23.0], [67.723396, 25.0], [70.903999, 25.0], [71.012398, 41.0], [71.504097, 24.0], [72.991798, 47.0], [77.904404, 23.0], [78.957802, 409.0], [83.048698, 28.0], [85.028198, 49.0], [88.029099, 26.0], [96.9589, 903.0], [96.9683, 100.0], [99.0439, 29.0], [101.023201, 43.0], [101.949402, 24.0], [111.043602, 35.0], [121.064598, 44.0], [123.080299, 31.0], [130.086197, 297.0], [130.933594, 26.0], [138.969498, 64.0], [153.065796, 24.0], [197.128403, 96.0], [198.991806, 26.0], [218.383804, 104.0], [218.397095, 213.0], [241.001907, 56.0], [241.118607, 87.0], [260.961487, 28.0], [273.028412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_3:scan:2845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347431", "EXTRACTSCAN": "25892", "SCANS": "25892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014u-0900000000-a073bcaeb03f6dfbfde0"}, "peaks": [[57.231602, 10.0], [65.759903, 12.0], [73.195297, 11.0], [98.334702, 13.0], [102.955498, 71.0], [105.325699, 15.0], [105.700996, 12.0], [112.9842, 24.0], [119.049004, 999.0], [119.299103, 13.0], [143.049103, 656.0], [148.307907, 14.0], [158.208206, 13.0], [187.0392, 509.0], [200.179993, 13.0], [200.594894, 14.0], [209.081497, 24.0], [221.082901, 13.0], [228.860001, 16.0], [252.852295, 14.0], [266.989014, 17.0], [307.09729, 106.0], [354.979187, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 376.1891 Da; putative annotation: N/A; putative formula: C14H28N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:10617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347432", "EXTRACTSCAN": "25893", "SCANS": "25893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3429000000-98366dd4e139d135756f"}, "peaks": [[52.464802, 17.0], [63.790699, 17.0], [71.047096, 16.0], [76.413902, 21.0], [77.769501, 19.0], [83.049797, 415.0], [93.034302, 111.0], [108.649902, 18.0], [109.029404, 46.0], [110.8647, 18.0], [110.998199, 17.0], [111.172401, 20.0], [112.985703, 20.0], [113.777298, 20.0], [121.029404, 237.0], [122.0326, 20.0], [123.4543, 22.0], [125.0243, 23.0], [127.345901, 20.0], [150.811996, 19.0], [169.014099, 32.0], [180.641998, 19.0], [189.091904, 152.0], [190.095505, 34.0], [201.113403, 24.0], [205.086807, 114.0], [208.479004, 22.0], [219.261597, 21.0], [221.1185, 100.0], [243.566696, 19.0], [246.009003, 18.0], [252.0065, 20.0], [261.389099, 20.0], [311.128387, 151.0], [312.132294, 26.0], [327.123108, 28.0], [343.154694, 999.0], [343.213013, 36.0], [344.158203, 227.0], [404.970215, 22.0], [529.442505, 23.0], [578.231995, 22.0], [684.47522, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dihydroxy-4-methylcoumarin (delta mass: 115.9743 Da; putative annotation: N/A; putative formula: C3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:5870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347433", "EXTRACTSCAN": "25894", "SCANS": "25894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2390000000-139a68ea990284a0b158"}, "peaks": [[54.9081, 43.0], [56.523499, 33.0], [56.619202, 36.0], [59.000301, 35.0], [63.812599, 42.0], [71.679398, 42.0], [72.391403, 40.0], [87.0084, 53.0], [91.914001, 98.0], [99.803001, 42.0], [112.322601, 46.0], [116.026901, 41.0], [125.126602, 46.0], [130.055405, 46.0], [140.564499, 50.0], [154.062103, 46.0], [163.039505, 52.0], [173.882004, 55.0], [174.335205, 44.0], [180.138794, 43.0], [191.034805, 76.0], [214.925903, 61.0], [219.029999, 59.0], [235.024902, 134.0], [251.661194, 41.0], [263.019501, 999.0], [263.032898, 84.0], [264.02301, 154.0], [276.390686, 46.0], [287.478912, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 342.1152 Da; putative annotation: N/A; putative formula: C17H18N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_G1-G12_NEG:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347434", "EXTRACTSCAN": "25895", "SCANS": "25895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9310000000-2993b3fc3be570a4d489"}, "peaks": [[54.445202, 19.0], [55.878399, 19.0], [55.879902, 18.0], [68.780296, 20.0], [71.301498, 19.0], [72.920799, 18.0], [78.958603, 175.0], [84.362099, 22.0], [96.142601, 20.0], [96.969101, 999.0], [108.603302, 20.0], [110.417503, 25.0], [124.264397, 21.0], [138.980499, 116.0], [139.046997, 20.0], [145.316406, 18.0], [145.796295, 18.0], [166.877197, 19.0], [173.516907, 41.0], [173.525696, 151.0], [175.6203, 21.0], [192.991104, 36.0], [229.010803, 170.0], [521.073486, 22.0], [565.445496, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 154.1351 Da; putative annotation: N/A; putative formula: C10H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347435", "EXTRACTSCAN": "25896", "SCANS": "25896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3901000000-52be1cd8225b9f07fd86"}, "peaks": [[59.012501, 260.0], [71.012604, 223.0], [73.028198, 66.0], [80.673203, 34.0], [85.028297, 95.0], [89.0233, 273.0], [101.023399, 232.0], [110.113899, 45.0], [113.0233, 115.0], [119.033897, 151.0], [119.592102, 42.0], [126.570801, 36.0], [141.127594, 46.0], [144.941101, 41.0], [147.065598, 54.0], [161.023697, 81.0], [165.075897, 302.0], [171.138504, 106.0], [185.117493, 999.0], [186.120895, 87.0], [194.2686, 38.0], [199.133606, 199.0], [201.4552, 40.0], [218.484802, 41.0], [227.128906, 184.0], [309.120789, 238.0], [327.130615, 200.0], [495.245789, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (delta mass: 42.0532 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:23:scan:775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347436", "EXTRACTSCAN": "25897", "SCANS": "25897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0940000000-9388c8c8a908414eb676"}, "peaks": [[119.035599, 107.0], [120.0196, 15.0], [162.041595, 999.0], [164.058197, 12.0], [204.052399, 54.0], [205.060196, 226.0], [206.032303, 78.0], [206.067993, 64.0], [248.078903, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 45.0573 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347437", "EXTRACTSCAN": "25898", "SCANS": "25898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9300000000-05550ffe5654a0e1067a"}, "peaks": [[57.033501, 34.0], [59.012798, 784.0], [71.012802, 422.0], [72.992104, 24.0], [75.007698, 499.0], [80.964203, 18.0], [85.028397, 77.0], [87.007698, 236.0], [89.023399, 999.0], [99.007698, 176.0], [101.023399, 72.0], [113.0233, 79.0], [119.033798, 23.0], [129.018295, 594.0], [131.033798, 67.0], [148.032104, 34.0], [149.044403, 82.0], [150.054993, 42.0], [159.029007, 63.0], [177.039597, 108.0], [194.045197, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 283.1045 Da; putative annotation: N/A; putative formula: C17H19NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347438", "EXTRACTSCAN": "25899", "SCANS": "25899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9614000000-e2e64e61bc0dffe35a5a"}, "peaks": [[53.120998, 90.0], [53.284, 90.0], [59.012901, 489.0], [59.533798, 89.0], [71.012802, 420.0], [72.450798, 107.0], [74.355904, 98.0], [79.135803, 107.0], [89.023499, 999.0], [89.239899, 99.0], [93.698502, 101.0], [101.023903, 137.0], [113.023102, 156.0], [114.054703, 127.0], [114.824303, 115.0], [118.636803, 109.0], [119.033997, 188.0], [128.034393, 423.0], [149.044601, 174.0], [156.433594, 106.0], [165.054398, 155.0], [179.055496, 145.0], [196.015503, 93.0], [218.091599, 162.0], [233.524796, 96.0], [262.028198, 97.0], [270.144592, 160.0], [300.155792, 335.0], [300.189911, 129.0], [306.231903, 99.0], [342.167603, 175.0], [372.175201, 601.0], [462.207886, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 141.83 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020311_05:scan:3052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347439", "EXTRACTSCAN": "25900", "SCANS": "25900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0190000000-1a2c3dd43cd58b68a919"}, "peaks": [[78.964699, 30.0], [121.119904, 42.0], [127.148499, 101.0], [133.985794, 173.0], [135.022903, 78.0], [146.854095, 49.0], [148.199799, 10.0], [165.046402, 17.0], [174.934906, 39.0], [189.179993, 10.0], [194.996994, 29.0], [201.253601, 11.0], [204.001205, 18.0], [205.077499, 126.0], [207.919907, 434.0], [208.892807, 206.0], [212.773895, 22.0], [213.281494, 14.0], [214.180099, 31.0], [215.128494, 49.0], [229.810303, 522.0], [230.914703, 112.0], [232.0047, 240.0], [232.844604, 999.0], [233.864197, 53.0], [276.202911, 26.0], [276.783691, 12.0], [277.316406, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 36.0828 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_QC_04:scan:3896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347440", "EXTRACTSCAN": "25901", "SCANS": "25901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9440000000-b855f2391bdc53f5a7a5"}, "peaks": [[59.012299, 824.0], [59.014999, 16.0], [59.015701, 21.0], [61.177502, 18.0], [71.012299, 689.0], [75.712898, 19.0], [85.028, 35.0], [87.007103, 25.0], [89.022797, 897.0], [101.022903, 134.0], [113.022697, 222.0], [116.070099, 248.0], [119.032997, 32.0], [124.127602, 18.0], [125.023499, 18.0], [143.033401, 66.0], [171.148804, 375.0], [179.055099, 179.0], [193.343002, 20.0], [200.972305, 23.0], [215.008606, 252.0], [215.031601, 120.0], [215.051407, 18.0], [215.138794, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 262.3168 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.426000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:13429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347441", "EXTRACTSCAN": "25902", "SCANS": "25902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0573-8892000000-046e64e795035764fe42"}, "peaks": [[59.013, 456.0], [61.9874, 78.0], [66.007004, 57.0], [66.146202, 62.0], [71.013, 423.0], [72.640297, 72.0], [87.008301, 242.0], [89.023903, 746.0], [89.258698, 57.0], [91.914497, 94.0], [101.024101, 349.0], [112.985397, 136.0], [113.0243, 320.0], [119.034599, 352.0], [125.0243, 80.0], [136.924698, 75.0], [143.034302, 101.0], [145.029099, 76.0], [161.045593, 75.0], [171.102707, 192.0], [179.056107, 194.0], [183.138901, 122.0], [197.118103, 156.0], [211.134399, 113.0], [249.573807, 85.0], [275.201202, 131.0], [279.232605, 999.0], [280.235809, 300.0], [291.196411, 151.0], [293.2117, 523.0], [294.2146, 137.0], [309.206909, 341.0], [310.210297, 130.0], [319.497894, 64.0], [341.108612, 171.0], [450.161102, 76.0], [490.46759, 75.0], [492.497711, 76.0], [513.745972, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 254.0946 Da; putative annotation: N/A; putative formula: C16H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F10:scan:987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347442", "EXTRACTSCAN": "25903", "SCANS": "25903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9703000000-9b9015722957608e4d5d"}, "peaks": [[59.013199, 811.0], [65.464104, 78.0], [65.876404, 98.0], [66.182098, 80.0], [69.336502, 100.0], [71.013397, 413.0], [88.174896, 103.0], [89.0242, 999.0], [91.217201, 106.0], [101.024597, 384.0], [105.925301, 94.0], [113.024597, 322.0], [119.035004, 249.0], [153.019806, 234.0], [153.825897, 116.0], [157.697098, 114.0], [161.045502, 124.0], [166.028305, 173.0], [179.056793, 191.0], [181.051605, 311.0], [186.478302, 110.0], [233.081894, 119.0], [257.087708, 114.0], [341.103394, 174.0], [342.107208, 254.0], [357.131195, 196.0], [372.152893, 518.0], [561.604126, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 266.0543 Da; putative annotation: N/A; putative formula: C13H17P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ga.mo._1-D,8_01_16845:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347443", "EXTRACTSCAN": "25904", "SCANS": "25904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-660339b80a0c149d75a6"}, "peaks": [[158.038101, 15.0], [202.026505, 999.0], [203.028702, 132.0], [204.0336, 16.0], [213.053696, 55.0], [267.069, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine; LC-tDDA; CE20 (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_16:scan:740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347444", "EXTRACTSCAN": "25905", "SCANS": "25905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1901000000-c2da864e75ad8f765323"}, "peaks": [[59.012699, 70.0], [61.987202, 98.0], [124.006203, 25.0], [134.046204, 999.0], [143.990402, 18.0], [226.881699, 14.0], [248.078705, 40.0], [307.852386, 21.0], [308.116913, 71.0], [308.135101, 18.0], [308.15271, 49.0], [308.266815, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Iodo-1H-indole-2-carboxylic acid (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.926000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P5_A1-A12_NEG:scan:4185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347445", "EXTRACTSCAN": "25906", "SCANS": "25906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-124c733962d3ac55bf0e"}, "peaks": [[126.899399, 50.0], [126.904404, 999.0], [159.032501, 14.0], [173.522507, 106.0], [285.936401, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 302.1352 Da; putative annotation: Valproic acid .beta.-D-glucuronide; putative formula: C14H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347446", "EXTRACTSCAN": "25907", "SCANS": "25907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9400000000-318c99cc2763d68dc393"}, "peaks": [[57.033798, 161.0], [57.034199, 148.0], [59.013302, 118.0], [71.012199, 228.0], [71.012802, 432.0], [71.013298, 625.0], [71.013901, 554.0], [71.014503, 340.0], [71.014999, 143.0], [72.991898, 209.0], [72.9925, 329.0], [72.992996, 333.0], [72.993599, 216.0], [75.007401, 166.0], [75.008102, 267.0], [75.008698, 281.0], [75.0093, 186.0], [85.027603, 259.0], [85.028297, 536.0], [85.029099, 829.0], [85.0298, 818.0], [85.030502, 525.0], [85.031303, 251.0], [87.008102, 135.0], [87.008904, 150.0], [95.012802, 157.0], [95.013603, 223.0], [95.014503, 192.0], [95.015404, 116.0], [99.007797, 138.0], [99.008698, 174.0], [99.009697, 130.0], [107.048401, 123.0], [107.0495, 197.0], [107.050499, 206.0], [107.051598, 136.0], [113.0215, 285.0], [113.022598, 617.0], [113.023804, 974.0], [113.024902, 999.0], [113.026001, 653.0], [113.027199, 323.0], [175.023804, 130.0], [175.026001, 128.0], [279.133514, 125.0], [279.137909, 131.0], [301.122589, 111.0], [301.127594, 182.0], [301.132507, 199.0], [301.137512, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 20.0298 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_1:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347447", "EXTRACTSCAN": "25908", "SCANS": "25908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-925b520ad2dad0815da7"}, "peaks": [[72.004799, 19.0], [74.020401, 70.0], [82.0252, 139.0], [84.040802, 44.0], [86.019897, 16.0], [98.055901, 10.0], [100.035004, 75.0], [112.034401, 33.0], [126.050201, 12.0], [127.045403, 41.0], [128.029205, 164.0], [141.060303, 43.0], [143.075806, 54.0], [145.091202, 18.0], [153.059998, 309.0], [154.064301, 18.0], [169.054504, 80.0], [171.070099, 999.0], [172.053894, 17.0], [172.0737, 39.0], [189.080002, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Penicillide (delta mass: 486.2514 Da; putative annotation: N/A; putative formula: C22H38N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_GC9_01_8420:scan:463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347448", "EXTRACTSCAN": "25909", "SCANS": "25909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0902000000-778ec1df0d6b4e50a957"}, "peaks": [[107.048897, 45.0], [135.043594, 999.0], [136.047897, 18.0], [253.046997, 12.0], [271.058899, 16.0], [282.051514, 33.0], [309.150787, 35.0], [327.15921, 65.0], [371.149414, 192.0], [372.150696, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 236.0518 Da; putative annotation: N/A; putative formula: C5H4N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_HEG14_Ga.mo._SPIL_dRT_1-A,4_01_18259:scan:835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347449", "EXTRACTSCAN": "25910", "SCANS": "25910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-ea6138673815f3a0d848"}, "peaks": [[158.037094, 18.0], [202.027405, 999.0], [203.031006, 135.0], [204.032898, 15.0], [213.055405, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 491.4755 Da; putative annotation: N/A; putative formula: C27H57N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "832.584000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_3_NEG_C18:scan:12821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347450", "EXTRACTSCAN": "25911", "SCANS": "25911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9500000000-d2f6f2d34eb320f1a098"}, "peaks": [[59.013599, 999.0], [59.017101, 48.0], [67.0177, 31.0], [71.013603, 525.0], [73.029297, 112.0], [83.014198, 37.0], [85.029602, 91.0], [86.681602, 33.0], [89.0242, 846.0], [101.0242, 545.0], [113.017899, 30.0], [113.024399, 334.0], [119.034897, 197.0], [131.0354, 59.0], [143.034698, 110.0], [149.046295, 43.0], [161.045395, 129.0], [178.279205, 69.0], [178.294495, 44.0], [179.056107, 198.0], [237.288696, 36.0], [244.798294, 31.0], [255.233994, 48.0], [264.931793, 38.0], [280.265686, 50.0], [307.175903, 42.0], [508.475586, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylacetyl-L-glutamine (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_DEP:scan:2389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347451", "EXTRACTSCAN": "25912", "SCANS": "25912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-80d80ba294d1e6fbde1d"}, "peaks": [[74.024399, 17.0], [84.045303, 51.0], [97.040604, 12.0], [98.024399, 12.0], [99.055901, 12.0], [101.071899, 36.0], [107.024902, 26.0], [109.040497, 71.0], [125.0354, 66.0], [127.051003, 331.0], [128.035095, 136.0], [145.0616, 999.0], [184.043304, 37.0], [263.102997, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 184.0735 Da; putative annotation: N/A; putative formula: C9H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E8_NEG:scan:1947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347452", "EXTRACTSCAN": "25913", "SCANS": "25913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9217000000-56bcd039818e23d7fe30"}, "peaks": [[57.033199, 14.0], [59.012501, 590.0], [71.008499, 15.0], [71.012497, 305.0], [72.991699, 24.0], [85.028099, 32.0], [89.023102, 196.0], [95.085297, 16.0], [101.023102, 18.0], [113.023003, 16.0], [131.033798, 22.0], [132.0439, 12.0], [139.074799, 83.0], [149.0439, 16.0], [157.085693, 26.0], [160.039001, 31.0], [183.065094, 57.0], [204.0289, 11.0], [289.129303, 124.0], [333.118896, 999.0], [333.149597, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 196.0591 Da; putative annotation: N/A; putative formula: C9H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:2328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347453", "EXTRACTSCAN": "25914", "SCANS": "25914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9101000000-7e991d6f499dde5d5b82"}, "peaks": [[64.645599, 16.0], [65.303703, 17.0], [78.959099, 999.0], [78.963699, 32.0], [83.096298, 18.0], [87.578003, 17.0], [88.142601, 15.0], [91.204697, 16.0], [91.865799, 32.0], [96.969803, 148.0], [107.036301, 25.0], [134.047104, 133.0], [142.854294, 17.0], [299.116608, 17.0], [346.05661, 149.0], [364.27359, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 341.1344 Da; putative annotation: N/A; putative formula: C14H23N5OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:2330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347454", "EXTRACTSCAN": "25915", "SCANS": "25915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9101000000-cd2c97c2b9d952766aef"}, "peaks": [[78.959, 999.0], [91.865303, 12.0], [96.969597, 191.0], [134.047302, 147.0], [140.011902, 10.0], [150.980103, 15.0], [214.0495, 11.0], [346.055389, 127.0], [347.057404, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 162.062 Da; putative annotation: N/A; putative formula: C9H10N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347455", "EXTRACTSCAN": "25916", "SCANS": "25916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-6d10dfb8e0f919bfbed1"}, "peaks": [[68.229797, 19.0], [135.044205, 999.0], [161.023499, 33.0], [167.034103, 19.0], [179.0345, 89.0], [203.034698, 30.0], [297.099487, 15.0], [341.088989, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 230.018 Da; putative annotation: N/A; putative formula: C9H13OP3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_G1-G12_NEG:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347456", "EXTRACTSCAN": "25917", "SCANS": "25917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9400000000-3b94a24cdb38449dce4e"}, "peaks": [[78.958603, 215.0], [96.964203, 31.0], [96.965797, 53.0], [96.969101, 999.0], [99.925903, 28.0], [116.923599, 14.0], [116.927902, 303.0], [117.928802, 28.0], [138.979599, 156.0], [173.520706, 71.0], [173.529907, 12.0], [192.991592, 20.0], [229.011093, 142.0], [318.773193, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 160.0738 Da; putative annotation: N/A; putative formula: C2H9N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:1948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347457", "EXTRACTSCAN": "25918", "SCANS": "25918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9310000000-926f00e53bd27f5b78ad"}, "peaks": [[52.0597, 51.0], [56.589401, 55.0], [58.6605, 53.0], [59.011299, 65.0], [59.013901, 999.0], [60.3923, 50.0], [68.366798, 53.0], [71.013901, 312.0], [73.029404, 263.0], [78.959099, 151.0], [83.013603, 116.0], [83.917999, 55.0], [85.0298, 141.0], [89.024498, 158.0], [91.460899, 468.0], [96.969803, 72.0], [101.024597, 226.0], [113.0243, 126.0], [119.035103, 107.0], [125.0243, 79.0], [133.180298, 70.0], [134.044006, 68.0], [135.066605, 187.0], [153.568604, 58.0], [157.034393, 58.0], [177.077194, 109.0], [198.7005, 70.0], [204.669296, 78.0], [279.108307, 214.0], [297.118988, 222.0], [337.6539, 64.0], [399.376312, 73.0], [462.215515, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Luteolin 7-glucuronide (delta mass: 370.1991 Da; putative annotation: N/A; putative formula: C19H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:9542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347458", "EXTRACTSCAN": "25919", "SCANS": "25919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2390100000-a1ee9971ebbe6014541e"}, "peaks": [[57.033699, 13.0], [59.013, 55.0], [71.0131, 63.0], [75.008202, 22.0], [85.0289, 127.0], [87.008202, 12.0], [95.013496, 41.0], [99.0084, 32.0], [103.003403, 21.0], [111.008598, 11.0], [113.0243, 270.0], [114.027702, 13.0], [115.003601, 25.0], [117.019096, 21.0], [129.019302, 14.0], [175.024704, 49.0], [197.060898, 10.0], [229.050598, 24.0], [257.046204, 23.0], [285.040405, 999.0], [286.043701, 161.0], [461.071991, 111.0], [462.076813, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Carbamimidoyl-N2-((4E,6E,12E,14E)-3-hydroxy-2-(hydroxymethyl)-8,10,16-trimethyloctadeca-4,6,12,14-tetraenoyl)lysine (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:3309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347459", "EXTRACTSCAN": "25920", "SCANS": "25920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-0690000000-93925551bfaa62dc0444"}, "peaks": [[70.028801, 12.0], [143.117401, 35.0], [145.097, 222.0], [155.117706, 104.0], [168.113693, 22.0], [170.092606, 115.0], [180.113297, 18.0], [185.140701, 18.0], [187.119598, 979.0], [197.140396, 21.0], [199.108002, 122.0], [212.103897, 52.0], [217.118896, 104.0], [224.103607, 72.0], [229.130203, 245.0], [241.130295, 623.0], [242.114899, 46.0], [246.085007, 28.0], [259.1409, 999.0], [263.112213, 20.0], [485.347992, 10.0], [533.370911, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Narirutin (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347460", "EXTRACTSCAN": "25921", "SCANS": "25921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0290000000-eb10fbc6a70634cf1b52"}, "peaks": [[93.033203, 16.0], [96.958603, 23.0], [119.048798, 45.0], [150.990906, 19.0], [151.002502, 230.0], [165.018097, 11.0], [175.002197, 13.0], [177.018402, 23.0], [193.013397, 19.0], [271.061096, 999.0], [293.043213, 147.0], [295.060913, 24.0], [313.071198, 21.0], [579.170471, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 593.5029 Da; putative annotation: N/A; putative formula: C37H71NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.559000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:9163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347461", "EXTRACTSCAN": "25922", "SCANS": "25922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9300010400-27f21ba4b32ae88536c4"}, "peaks": [[55.077301, 44.0], [59.012501, 796.0], [60.928398, 46.0], [61.349701, 45.0], [65.433296, 43.0], [70.624603, 43.0], [70.951202, 116.0], [70.954803, 66.0], [71.012497, 450.0], [72.991898, 63.0], [78.957603, 81.0], [80.730003, 45.0], [83.367401, 48.0], [89.023102, 272.0], [96.778702, 53.0], [101.023003, 113.0], [102.794502, 55.0], [104.004997, 47.0], [113.023201, 142.0], [119.033203, 152.0], [142.673904, 52.0], [143.0345, 61.0], [179.054092, 83.0], [195.118301, 51.0], [242.020294, 50.0], [271.228302, 90.0], [301.479401, 56.0], [325.315887, 52.0], [546.490479, 264.0], [564.497803, 162.0], [726.553223, 999.0], [752.460022, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitexin-2''-O-rhamnoside (delta mass: 42.0135 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347462", "EXTRACTSCAN": "25923", "SCANS": "25923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-1092400000-8f79f7f1194fd48b57f1"}, "peaks": [[50.566799, 23.0], [59.014099, 105.0], [71.014198, 13.0], [89.024803, 13.0], [101.024696, 14.0], [269.046204, 21.0], [281.0466, 13.0], [282.052704, 22.0], [283.061707, 20.0], [293.046692, 999.0], [311.057312, 176.0], [323.057709, 29.0], [335.056091, 23.0], [341.06781, 36.0], [377.066986, 10.0], [395.077606, 36.0], [413.089111, 20.0], [455.099792, 473.0], [457.114685, 34.0], [559.1474, 109.0], [619.169128, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of IAN - 40.0 eV (delta mass: 87.9166 Da; putative annotation: N/A; putative formula: CH-1O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_16b_NEG:scan:739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347463", "EXTRACTSCAN": "25924", "SCANS": "25924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-5910000000-2da5384c285572a6b28f"}, "peaks": [[57.033501, 55.0], [59.012798, 83.0], [67.017899, 881.0], [69.0336, 16.0], [71.012703, 25.0], [71.049004, 32.0], [72.992104, 56.0], [73.028503, 40.0], [75.007896, 17.0], [81.033501, 20.0], [83.012802, 31.0], [83.049103, 64.0], [85.028603, 29.0], [87.007797, 43.0], [95.049004, 29.0], [97.028503, 21.0], [97.064796, 34.0], [99.044098, 22.0], [109.065102, 35.0], [111.007797, 999.0], [111.044296, 27.0], [111.080498, 113.0], [113.0233, 23.0], [113.059799, 24.0], [115.039001, 21.0], [123.044098, 26.0], [123.080399, 18.0], [125.0597, 29.0], [127.038902, 22.0], [127.075302, 17.0], [137.059494, 51.0], [137.096298, 100.0], [139.075302, 43.0], [141.054901, 48.0], [151.075806, 16.0], [153.091599, 17.0], [154.997894, 177.0], [155.070496, 120.0], [155.106705, 43.0], [181.086502, 125.0], [198.987503, 16.0], [199.006393, 91.0], [199.062195, 45.0], [199.097397, 100.0], [225.076996, 31.0], [242.998093, 18.0], [243.030106, 19.0], [243.052002, 35.0], [243.087601, 253.0], [243.122498, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 156.0424 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P8_NEG:scan:1633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347464", "EXTRACTSCAN": "25925", "SCANS": "25925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7309000000-14e96aab8eb9b0eb4728"}, "peaks": [[59.012501, 515.0], [71.008499, 11.0], [71.012497, 240.0], [72.9916, 19.0], [85.028099, 44.0], [89.023102, 126.0], [95.012703, 15.0], [101.023102, 84.0], [113.023003, 60.0], [119.033302, 50.0], [140.010193, 104.0], [155.033707, 151.0], [179.054703, 16.0], [320.074707, 217.0], [320.113098, 10.0], [335.098389, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 215.0565 Da; putative annotation: N/A; putative formula: C6H10N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:2310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347465", "EXTRACTSCAN": "25926", "SCANS": "25926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9101000000-6132cce6266caf37f840"}, "peaks": [[78.959099, 999.0], [91.865898, 19.0], [96.969704, 132.0], [107.0364, 29.0], [134.047394, 130.0], [346.05661, 137.0], [347.059509, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 75.0318 Da; putative annotation: N/A; putative formula: C2H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_40_Pool_Hilic_neg-Pool:scan:1127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347466", "EXTRACTSCAN": "25927", "SCANS": "25927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-3900000000-1352b55e143e98efc114"}, "peaks": [[41.998798, 84.0], [58.032902, 40.0], [70.030899, 74.0], [74.024902, 106.0], [82.029198, 196.0], [84.048103, 81.0], [85.038498, 146.0], [86.063797, 54.0], [110.025398, 123.0], [111.057198, 68.0], [112.025902, 168.0], [112.040199, 56.0], [113.033798, 256.0], [113.070999, 150.0], [139.051895, 28.0], [141.065796, 999.0], [184.992706, 48.0], [185.054199, 367.0], [185.067505, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 422.0827 Da; putative annotation: N/A; putative formula: C16H26N2O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:49:scan:786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347467", "EXTRACTSCAN": "25928", "SCANS": "25928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9000010000-70e47433f6db9007093d"}, "peaks": [[78.959396, 999.0], [78.963898, 42.0], [85.998596, 21.0], [96.960899, 108.0], [96.970398, 509.0], [113.390701, 23.0], [118.2481, 21.0], [128.502396, 23.0], [133.260193, 24.0], [135.761307, 24.0], [138.980392, 44.0], [241.012405, 49.0], [243.990295, 23.0], [259.02301, 40.0], [420.409485, 29.0], [421.0755, 112.0], [583.130493, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 210.198 Da; putative annotation: N/A; putative formula: C14H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_12:scan:1793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347468", "EXTRACTSCAN": "25929", "SCANS": "25929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9203000000-1c3f4c8856716bb6ccc4"}, "peaks": [[55.017799, 29.0], [57.033401, 102.0], [59.012699, 56.0], [69.033401, 12.0], [71.012703, 93.0], [72.991997, 25.0], [73.028297, 21.0], [74.965599, 14.0], [75.007599, 999.0], [83.012703, 46.0], [84.977303, 12.0], [85.028397, 825.0], [87.007698, 32.0], [95.012703, 98.0], [99.007698, 47.0], [101.0233, 11.0], [113.0233, 489.0], [115.002602, 28.0], [117.018303, 19.0], [129.018204, 63.0], [130.997604, 12.0], [157.013306, 60.0], [175.024307, 14.0], [325.201508, 70.0], [367.212097, 54.0], [385.2229, 921.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoethyl malonic acid - 40.0 eV (delta mass: 254.0937 Da; putative annotation: 2-Hydroxy-4-methoxy-6-(2-phenylethyl)benzoic acid; putative formula: C16H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:Swab_blank_NEG:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347469", "EXTRACTSCAN": "25930", "SCANS": "25930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0029000000-10f940a7c5fa881dbff7"}, "peaks": [[211.0755, 15.0], [235.097595, 13.0], [271.095886, 146.0], [283.094513, 113.0], [285.110992, 51.0], [313.109406, 17.0], [316.090912, 32.0], [339.086487, 293.0], [341.137085, 999.0], [353.064514, 41.0], [367.116486, 106.0], [385.129608, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 116.0377 Da; putative annotation: N/A; putative formula: C7H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:3538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347470", "EXTRACTSCAN": "25931", "SCANS": "25931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9720000000-81adf8e5f899b72098d4"}, "peaks": [[52.7896, 27.0], [59.012798, 999.0], [61.9062, 29.0], [71.013, 45.0], [71.024101, 60.0], [73.028503, 62.0], [75.007599, 41.0], [83.013, 133.0], [85.028503, 122.0], [87.007698, 86.0], [89.023201, 54.0], [91.978996, 27.0], [101.023003, 31.0], [108.3517, 27.0], [113.024101, 40.0], [115.002403, 76.0], [115.038696, 88.0], [127.0392, 689.0], [129.018295, 71.0], [141.018295, 42.0], [152.994095, 26.0], [159.0289, 81.0], [163.086899, 100.0], [164.070602, 73.0], [177.039597, 53.0], [219.050003, 34.0], [235.108597, 100.0], [237.061401, 120.0], [279.102386, 87.0], [279.232788, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 385.2828 Da; putative annotation: N/A; putative formula: C21H39NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:5451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347471", "EXTRACTSCAN": "25932", "SCANS": "25932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-4f44aa4caa1c035e8d0c"}, "peaks": [[52.016399, 74.0], [59.013802, 905.0], [59.0168, 79.0], [68.516602, 91.0], [71.013901, 602.0], [89.024399, 999.0], [101.024696, 298.0], [107.550697, 75.0], [110.649902, 83.0], [113.024597, 262.0], [119.035004, 409.0], [135.918793, 74.0], [152.997192, 107.0], [179.056198, 169.0], [270.226105, 74.0], [305.805786, 73.0], [306.730896, 79.0], [428.735809, 69.0], [485.375488, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 260.0286 Da; putative annotation: N/A; putative formula: C11H9N4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_H1-H12_NEG:scan:341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347472", "EXTRACTSCAN": "25933", "SCANS": "25933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9210000000-dcd187959d3a8926c3d9"}, "peaks": [[78.958504, 149.0], [96.964104, 13.0], [96.965797, 51.0], [96.969101, 999.0], [138.979599, 85.0], [168.991302, 37.0], [173.525208, 119.0], [199.000397, 78.0], [242.022003, 10.0], [259.021515, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (delta mass: 72.0132 Da; putative annotation: N/A; putative formula: C3H5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC68:scan:581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347473", "EXTRACTSCAN": "25934", "SCANS": "25934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2190000000-439040f6bc9aa38793dd"}, "peaks": [[54.296902, 13.0], [55.795399, 17.0], [57.300598, 13.0], [59.012199, 65.0], [60.6693, 13.0], [62.962399, 38.0], [74.996002, 16.0], [91.902901, 86.0], [98.714302, 14.0], [99.924202, 224.0], [100.923698, 16.0], [115.919601, 22.0], [122.892403, 32.0], [125.871696, 40.0], [126.432999, 16.0], [129.054001, 18.0], [139.030701, 16.0], [157.861496, 88.0], [173.9617, 20.0], [192.0215, 69.0], [199.966507, 90.0], [201.992706, 62.0], [216.0271, 19.0], [226.984695, 60.0], [227.164703, 72.0], [227.945007, 17.0], [227.979706, 999.0], [228.002304, 34.0], [228.982895, 64.0], [235.953995, 75.0], [236.011505, 69.0], [236.961395, 16.0], [256.556793, 17.0], [270.977509, 21.0], [271.154907, 92.0], [271.191803, 76.0], [271.227203, 71.0], [271.967285, 349.0], [271.996887, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Griseophenone B (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:2082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347474", "EXTRACTSCAN": "25935", "SCANS": "25935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0119000000-e3ce16c581c1738f42fc"}, "peaks": [[123.0439, 12.0], [149.0233, 27.0], [187.016098, 16.0], [198.979706, 160.0], [239.034698, 34.0], [289.998688, 197.0], [305.022186, 999.0], [337.048492, 161.0], [359.030396, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloronectrin (delta mass: 67.987 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_3:scan:4257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347475", "EXTRACTSCAN": "25936", "SCANS": "25936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1020900000-afd4d1e64fbc88aa8760"}, "peaks": [[55.7243, 12.0], [59.012402, 122.0], [60.596901, 12.0], [84.4338, 11.0], [136.659805, 12.0], [142.598694, 12.0], [169.873093, 11.0], [174.955399, 15.0], [188.3284, 12.0], [190.927002, 18.0], [190.943802, 14.0], [207.156601, 11.0], [209.000702, 42.0], [228.079605, 18.0], [237.069504, 24.0], [258.933502, 15.0], [264.055511, 84.0], [265.06311, 51.0], [289.716003, 13.0], [403.167999, 999.0], [463.186798, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 169.0362 Da; putative annotation: N/A; putative formula: CH8N5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347476", "EXTRACTSCAN": "25937", "SCANS": "25937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-c3a43de38160932bc3e3"}, "peaks": [[78.959099, 999.0], [96.969498, 102.0], [98.024498, 11.0], [107.036499, 55.0], [128.035599, 12.0], [134.047302, 144.0], [346.057098, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 134.0572 Da; putative annotation: N/A; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347477", "EXTRACTSCAN": "25938", "SCANS": "25938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9000000000-9a515e21e06b0d6950e7"}, "peaks": [[78.959099, 999.0], [87.008904, 135.0], [92.025299, 13.0], [96.969704, 84.0], [98.060898, 29.0], [107.036301, 19.0], [134.047104, 78.0], [170.046402, 12.0], [192.140594, 11.0], [346.057892, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [6-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate (delta mass: 400.1562 Da; putative annotation: N/A; putative formula: C12H28N6O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_GE5_01_8228:scan:463", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347478", "EXTRACTSCAN": "25939", "SCANS": "25939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0790000000-3b01d0b260a2c8421171"}, "peaks": [[107.049896, 28.0], [122.0373, 15.0], [135.044403, 166.0], [137.060303, 66.0], [149.060196, 50.0], [161.059799, 12.0], [163.076004, 22.0], [173.095901, 14.0], [174.068695, 15.0], [175.075897, 87.0], [180.041794, 151.0], [181.050003, 167.0], [189.091003, 30.0], [202.064194, 13.0], [217.0867, 999.0], [218.089798, 34.0], [235.095306, 11.0], [399.14621, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 28.0565 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:4688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347479", "EXTRACTSCAN": "25940", "SCANS": "25940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190100000-c1a2fdf59453325f596c"}, "peaks": [[61.9869, 43.0], [73.028198, 23.0], [78.957703, 11.0], [140.010803, 21.0], [196.037598, 98.0], [214.047897, 20.0], [283.265289, 999.0], [434.264313, 97.0], [452.273987, 20.0], [480.340302, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hyperin (delta mass: 206.057 Da; putative annotation: N/A; putative formula: C5H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:10159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347480", "EXTRACTSCAN": "25941", "SCANS": "25941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0119000000-8fe9019b39aed456dc5c"}, "peaks": [[91.913696, 20.0], [121.029297, 20.0], [125.024399, 12.0], [151.003601, 83.0], [163.003998, 11.0], [169.014297, 28.0], [178.998398, 66.0], [190.027496, 11.0], [191.034897, 47.0], [205.086899, 20.0], [255.029694, 85.0], [271.024414, 149.0], [272.028687, 21.0], [300.009003, 12.0], [300.013, 11.0], [300.027313, 999.0], [301.03421, 400.0], [302.038605, 55.0], [314.043793, 11.0], [315.050812, 40.0], [327.12381, 18.0], [341.103088, 18.0], [463.087311, 115.0], [464.091095, 32.0], [465.042786, 11.0], [669.146179, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 81.9823 Da; putative annotation: N/A; putative formula: CH-1N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_0_3_neg:scan:5759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347481", "EXTRACTSCAN": "25942", "SCANS": "25942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-2910000000-96ff3a859dfc3de2f127"}, "peaks": [[83.187599, 105.0], [97.068001, 540.0], [111.110901, 22.0], [125.269501, 19.0], [127.084602, 59.0], [128.1138, 11.0], [133.087906, 14.0], [135.024902, 118.0], [137.015198, 70.0], [138.936707, 252.0], [139.606598, 11.0], [153.1091, 16.0], [154.128799, 19.0], [155.104904, 31.0], [155.738297, 13.0], [157.064407, 39.0], [169.133804, 11.0], [171.1409, 16.0], [173.018997, 999.0], [174.017502, 52.0], [175.006607, 66.0], [176.124603, 19.0], [187.216599, 16.0], [189.123093, 32.0], [198.158707, 25.0], [199.041595, 269.0], [201.068802, 23.0], [216.190796, 36.0], [217.096802, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 34.9929 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_H7:scan:56", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347482", "EXTRACTSCAN": "25943", "SCANS": "25943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adu-9100000000-8b503dd3d1699cb9ebcc"}, "peaks": [[51.252701, 79.0], [53.992401, 82.0], [55.648201, 78.0], [59.013699, 999.0], [61.5667, 77.0], [71.013901, 857.0], [78.959297, 745.0], [87.008698, 87.0], [89.024498, 875.0], [94.925201, 910.0], [96.970001, 92.0], [101.024399, 133.0], [102.697098, 78.0], [112.536697, 79.0], [113.024498, 88.0], [118.622803, 75.0], [123.692596, 79.0], [147.725296, 76.0], [179.055801, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 29.9343 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "154.970000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F9_ms2_neg:scan:2234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347483", "EXTRACTSCAN": "25944", "SCANS": "25944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-29e6b9a494bab9a671ce"}, "peaks": [[64.998901, 14.0], [66.994301, 244.0], [66.997498, 11.0], [67.0187, 268.0], [74.999802, 368.0], [77.015503, 42.0], [78.959198, 15.0], [82.030098, 12.0], [83.014099, 12.0], [83.050301, 11.0], [89.024498, 11.0], [95.044098, 60.0], [96.047096, 71.0], [108.988701, 87.0], [110.984398, 999.0], [111.008797, 140.0], [111.045197, 32.0], [111.986298, 65.0], [112.012604, 12.0], [112.059898, 12.0], [112.989601, 10.0], [113.060898, 16.0], [119.024498, 29.0], [123.0383, 13.0], [124.041298, 163.0], [125.044899, 107.0], [126.0728, 15.0], [127.076897, 18.0], [153.074707, 15.0], [153.085999, 172.0], [154.069794, 34.0], [154.973694, 79.0], [155.0728, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 226.1107 Da; putative annotation: N/A; putative formula: C14H14N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:8714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347484", "EXTRACTSCAN": "25945", "SCANS": "25945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9210000000-b8dd0f2c62ccdd51dbef"}, "peaks": [[58.004902, 22.0], [59.009399, 24.0], [59.012798, 605.0], [61.987301, 47.0], [63.915699, 23.0], [66.7742, 18.0], [71.008499, 28.0], [71.012802, 424.0], [79.528397, 19.0], [80.076401, 20.0], [85.028603, 37.0], [89.016998, 35.0], [89.023399, 999.0], [95.806099, 21.0], [101.023399, 50.0], [106.891098, 20.0], [113.023201, 84.0], [114.054298, 20.0], [131.0336, 88.0], [149.044296, 81.0], [193.0504, 27.0], [196.054092, 21.0], [197.059601, 139.0], [225.055099, 295.0], [375.201691, 39.0], [375.275696, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 70.0055 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:8_CMA:scan:1445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347485", "EXTRACTSCAN": "25946", "SCANS": "25946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-9c71aceeaeb364c3da43"}, "peaks": [[59.271999, 11.0], [93.033501, 128.0], [94.924301, 12.0], [130.041702, 13.0], [131.049393, 48.0], [134.036407, 14.0], [143.0495, 24.0], [175.040207, 13.0], [209.097305, 13.0], [211.076096, 154.0], [219.082001, 21.0], [222.067093, 12.0], [235.076797, 18.0], [236.084503, 40.0], [237.091995, 999.0], [263.071808, 36.0], [281.082092, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 336.1341 Da; putative annotation: N/A; putative formula: C14H25O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_3:scan:294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347486", "EXTRACTSCAN": "25947", "SCANS": "25947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8709000000-f99b42aa8aa48af0b1a0"}, "peaks": [[59.010101, 351.0], [71.009598, 245.0], [88.409401, 15.0], [89.0196, 364.0], [92.294502, 58.0], [99.0037, 18.0], [101.019096, 116.0], [106.854401, 15.0], [112.982399, 74.0], [113.0187, 103.0], [116.715797, 16.0], [119.029297, 118.0], [131.076508, 23.0], [142.992096, 76.0], [143.028107, 21.0], [161.038803, 31.0], [172.065704, 28.0], [173.001297, 77.0], [173.084198, 20.0], [173.097397, 23.0], [179.048706, 162.0], [258.276886, 20.0], [341.0961, 999.0], [341.137604, 36.0], [342.100311, 43.0], [515.1073, 21.0], [515.215698, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1,3-dimethyl-1H-indole-2-carboxylic acid (delta mass: 139.0588 Da; putative annotation: N/A; putative formula: C3H5N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:30_b3t2_double_KO:scan:793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347487", "EXTRACTSCAN": "25948", "SCANS": "25948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-5f04591ca2a0a786fd11"}, "peaks": [[66.882698, 23.0], [97.747498, 21.0], [99.2575, 24.0], [102.135597, 22.0], [108.447403, 22.0], [160.051498, 41.0], [162.066498, 999.0], [206.055603, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 595.5545 Da; putative annotation: N/A; putative formula: C37H73NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "774.611000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:11665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347488", "EXTRACTSCAN": "25949", "SCANS": "25949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0axr-9201020200-3196d18605ab19033c2a"}, "peaks": [[55.650902, 118.0], [59.012501, 999.0], [70.216904, 382.0], [71.012398, 477.0], [74.017097, 114.0], [78.957703, 203.0], [85.027901, 140.0], [88.767998, 112.0], [89.022903, 423.0], [96.779701, 229.0], [101.023201, 183.0], [110.971703, 126.0], [113.022797, 158.0], [113.100601, 129.0], [119.033302, 236.0], [161.043304, 130.0], [224.600098, 136.0], [241.569397, 143.0], [308.294403, 205.0], [365.579407, 168.0], [367.694, 133.0], [566.554077, 961.0], [728.603821, 956.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307215 4-Methylthiobutyl glucosinolate (delta mass: 2.9981 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:1221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347489", "EXTRACTSCAN": "25950", "SCANS": "25950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000100000-033636f1fc730a9a8c63"}, "peaks": [[64.970299, 19.0], [74.990898, 546.0], [75.995903, 13.0], [76.085297, 19.0], [76.986801, 64.0], [77.064301, 18.0], [79.957199, 120.0], [80.474403, 10.0], [80.508797, 15.0], [80.667603, 14.0], [82.099297, 12.0], [82.794098, 16.0], [85.030701, 35.0], [95.952003, 628.0], [96.157997, 13.0], [96.263603, 12.0], [96.399902, 11.0], [96.959602, 999.0], [97.083504, 12.0], [97.3722, 16.0], [97.391701, 15.0], [97.405502, 10.0], [97.500397, 15.0], [97.596199, 11.0], [97.654404, 13.0], [97.707497, 11.0], [97.7444, 18.0], [97.923897, 18.0], [97.947998, 39.0], [97.960999, 11.0], [98.122299, 11.0], [98.432999, 18.0], [98.957298, 75.0], [101.024803, 11.0], [117.0196, 12.0], [119.035004, 17.0], [119.511299, 10.0], [129.918793, 12.0], [259.009491, 11.0], [274.992401, 22.0], [276.001495, 13.0], [420.04599, 78.0], [420.302399, 11.0], [420.899811, 14.0], [421.048798, 134.0], [421.459595, 12.0], [422.043915, 68.0], [422.673401, 14.0], [423.049011, 22.0], [423.325409, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 33.9932 Da; putative annotation: N/A; putative formula: C2H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002432:YW_20201206_032:scan:376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347490", "EXTRACTSCAN": "25951", "SCANS": "25951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4v-9200000000-e12ab32bade56474da3f"}, "peaks": [[55.4547, 44.0], [57.269199, 50.0], [58.613201, 50.0], [59.0135, 999.0], [60.241699, 50.0], [71.013496, 447.0], [78.958801, 62.0], [85.029297, 80.0], [87.008499, 134.0], [89.021599, 49.0], [89.024101, 429.0], [89.675797, 57.0], [92.927803, 62.0], [94.924797, 958.0], [96.921799, 774.0], [96.9599, 54.0], [99.008499, 64.0], [99.458099, 49.0], [101.024101, 167.0], [113.024101, 138.0], [115.003601, 48.0], [119.0345, 156.0], [120.027, 46.0], [146.866302, 139.0], [152.981293, 48.0], [156.895096, 95.0], [166.018005, 47.0], [179.055298, 57.0], [180.159393, 46.0], [202.505905, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 519.499 Da; putative annotation: N/A; putative formula: C30H61N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.608000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098427_n:scan:2950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347491", "EXTRACTSCAN": "25952", "SCANS": "25952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9600000000-f72e509e3371bb1a1563"}, "peaks": [[51.703701, 53.0], [57.2388, 59.0], [59.009899, 69.0], [59.012299, 865.0], [71.012398, 682.0], [82.404297, 71.0], [85.027702, 139.0], [87.2071, 69.0], [89.022903, 999.0], [97.027901, 63.0], [99.007103, 85.0], [101.022903, 815.0], [113.022797, 352.0], [119.0336, 304.0], [131.033707, 66.0], [143.033096, 193.0], [147.660995, 75.0], [161.044006, 162.0], [168.569397, 73.0], [179.055405, 161.0], [192.140106, 68.0], [192.180099, 82.0], [255.233398, 82.0], [292.7276, 72.0], [387.522308, 86.0], [536.505676, 100.0], [547.247925, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8,17-dihydroxyserrulat-14-en-19-oic acid (delta mass: 4.1479 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:1619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347492", "EXTRACTSCAN": "25953", "SCANS": "25953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-0970000000-18975139c2efdb30291d"}, "peaks": [[48.2173, 11.0], [143.050507, 109.0], [144.055405, 20.0], [145.063599, 54.0], [146.077103, 13.0], [147.042694, 19.0], [150.028305, 25.0], [157.064194, 112.0], [159.080597, 833.0], [160.087494, 246.0], [161.096298, 563.0], [161.616699, 10.0], [162.097504, 83.0], [163.078598, 18.0], [171.080795, 33.0], [172.088806, 11.0], [173.092606, 59.0], [174.071594, 54.0], [175.076706, 448.0], [176.081207, 19.0], [177.056702, 22.0], [178.061905, 14.0], [187.112595, 258.0], [188.117401, 49.0], [189.090302, 22.0], [191.058899, 32.0], [192.080093, 31.0], [204.087006, 23.0], [218.164307, 10.0], [241.160004, 11.0], [243.171097, 13.0], [245.159805, 19.0], [253.1586, 26.0], [255.174194, 32.0], [257.190796, 132.0], [258.187805, 27.0], [269.189697, 558.0], [270.19339, 90.0], [271.173492, 45.0], [272.174805, 10.0], [273.185089, 22.0], [285.180206, 108.0], [286.183594, 28.0], [287.19989, 999.0], [288.201202, 180.0], [289.212494, 20.0], [291.193512, 122.0], [292.200409, 16.0], [331.188507, 112.0], [332.190399, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-QUINOLINECARBOXYLIC ACID (delta mass: 195.0286 Da; putative annotation: N/A; putative formula: C8H9N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P6_C1-C12_NEG:scan:1737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347493", "EXTRACTSCAN": "25954", "SCANS": "25954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-00ffc5c319228944fb20"}, "peaks": [[128.042496, 34.0], [128.044998, 46.0], [128.050003, 999.0], [129.053299, 65.0], [172.039703, 99.0], [173.519196, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE10 (delta mass: 28.0052 Da; putative annotation: N/A; putative formula: N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "138.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_50_Col_Amb_6h_5ul_ddms2:scan:2041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347494", "EXTRACTSCAN": "25955", "SCANS": "25955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9700000000-cdea1814a8773fe2f8fa"}, "peaks": [[51.7616, 20.0], [52.217899, 20.0], [53.231602, 23.0], [56.1903, 18.0], [65.367203, 21.0], [65.997398, 41.0], [66.008598, 73.0], [68.013, 76.0], [74.2351, 23.0], [78.566902, 23.0], [83.946503, 20.0], [92.768097, 23.0], [94.028702, 999.0], [94.036697, 95.0], [95.023804, 47.0], [96.007896, 30.0], [96.044296, 39.0], [108.020798, 105.0], [110.034698, 61.0], [111.018799, 200.0], [113.198601, 22.0], [117.045898, 22.0], [120.019203, 137.0], [136.003006, 33.0], [138.018494, 483.0], [138.0298, 188.0], [138.037796, 38.0], [138.054794, 34.0], [138.066299, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Torasemidecarboxylic acid (delta mass: 378.1013 Da; putative annotation: N/A; putative formula: C17H14N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_75NEG:scan:4547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347495", "EXTRACTSCAN": "25956", "SCANS": "25956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0191000000-200f5e153e3b07b95632"}, "peaks": [[54.1222, 10.0], [66.733902, 11.0], [77.882698, 11.0], [113.585297, 11.0], [119.875397, 11.0], [134.146103, 11.0], [142.891205, 11.0], [148.367599, 12.0], [154.643906, 11.0], [173.475494, 42.0], [175.063797, 11.0], [181.065399, 28.0], [181.512802, 10.0], [182.073303, 39.0], [189.199905, 11.0], [193.925995, 11.0], [230.039795, 12.0], [231.024902, 20.0], [233.237595, 11.0], [248.0513, 187.0], [249.535797, 10.0], [275.82489, 13.0], [292.041412, 999.0], [318.020691, 64.0], [342.679199, 12.0], [362.929413, 11.0], [377.09491, 176.0], [653.813721, 11.0], [754.807617, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 37.9732 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T2-3-E249_IR002__383:scan:1796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347496", "EXTRACTSCAN": "25957", "SCANS": "25957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9100000000-9a1872dfef7de730fe7f"}, "peaks": [[59.012199, 931.0], [61.412201, 70.0], [71.012299, 999.0], [78.917198, 252.0], [85.028, 80.0], [89.022797, 778.0], [95.012604, 103.0], [101.022499, 128.0], [103.5709, 55.0], [113.023003, 160.0], [143.0336, 77.0], [179.054901, 128.0], [217.029602, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 42.9939 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_6_E:scan:2920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347497", "EXTRACTSCAN": "25958", "SCANS": "25958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-4b64253f1fc0b51882f0"}, "peaks": [[59.012299, 54.0], [159.031403, 23.0], [159.055496, 24.0], [160.039398, 999.0], [161.042892, 59.0], [161.071198, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 173.069 Da; putative annotation: N/A; putative formula: C7H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347498", "EXTRACTSCAN": "25959", "SCANS": "25959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-cd862a8468f9bb7b4c16"}, "peaks": [[59.013199, 146.0], [66.034401, 11.0], [71.013397, 89.0], [72.992401, 13.0], [85.029297, 16.0], [89.0243, 95.0], [92.039101, 10.0], [92.043999, 12.0], [100.076797, 58.0], [101.021797, 73.0], [113.0158, 37.0], [116.059898, 24.0], [119.019798, 38.0], [126.041, 117.0], [143.021698, 15.0], [144.053101, 999.0], [145.056198, 50.0], [179.045593, 48.0], [341.108398, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 296.0666 Da; putative annotation: N/A; putative formula: C11H21O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.mo._1-F,2_01_16839:scan:709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347499", "EXTRACTSCAN": "25960", "SCANS": "25960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-d32e2f29472da0e60447"}, "peaks": [[96.961998, 14.0], [158.037201, 21.0], [184.053802, 13.0], [202.027405, 999.0], [203.032806, 152.0], [204.037201, 22.0], [213.055298, 114.0], [214.058105, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oxfendazole (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:3751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347500", "EXTRACTSCAN": "25961", "SCANS": "25961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1091000000-8ee85daacae370d0f77a"}, "peaks": [[51.612999, 32.0], [53.899601, 31.0], [62.097599, 29.0], [65.3946, 31.0], [69.274902, 32.0], [74.1297, 31.0], [74.686203, 29.0], [92.532204, 31.0], [171.650208, 35.0], [179.959793, 38.0], [190.288193, 38.0], [202.975204, 34.0], [204.994904, 172.0], [282.034088, 999.0], [304.891296, 39.0], [314.059998, 119.0], [375.497589, 35.0], [376.074707, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU075654 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide|3-Hydroxy-3'-nitro-2-naphthanilide (delta mass: 320.0795 Da; putative annotation: N/A; putative formula: C18H12N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix507_neg_CE60:scan:5450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347501", "EXTRACTSCAN": "25962", "SCANS": "25962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-dd85f37040b75697a740"}, "peaks": [[90.034798, 20.0], [107.037598, 56.0], [115.055, 28.0], [133.0168, 12.0], [134.024704, 37.0], [137.035599, 376.0], [138.019501, 23.0], [143.050095, 999.0], [163.014694, 24.0], [168.045593, 28.0], [231.069305, 11.0], [233.060898, 13.0], [248.071899, 25.0], [249.0802, 11.0], [260.071686, 16.0], [276.066589, 13.0], [293.069611, 85.0], [307.07251, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 239.2249 Da; putative annotation: N/A; putative formula: C15H29NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347502", "EXTRACTSCAN": "25963", "SCANS": "25963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9113100000-5b65267fba698bd78ff8"}, "peaks": [[55.0839, 67.0], [59.012501, 483.0], [61.715, 56.0], [66.133301, 62.0], [68.232101, 65.0], [69.287003, 500.0], [70.842903, 53.0], [71.012604, 322.0], [72.186096, 66.0], [74.023399, 102.0], [80.963898, 180.0], [88.039299, 85.0], [89.023102, 999.0], [90.026398, 139.0], [96.779297, 187.0], [101.022903, 165.0], [113.023003, 101.0], [130.468704, 77.0], [139.111893, 86.0], [157.122101, 112.0], [161.042999, 65.0], [214.144104, 437.0], [328.220612, 147.0], [329.678314, 75.0], [336.257507, 65.0], [354.26181, 96.0], [372.274902, 732.0], [388.265808, 71.0], [418.236389, 259.0], [418.278198, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 152.0208 Da; putative annotation: 2-Methyl-1H-imidazole-4,5-dicarboxylic acid; putative formula: C6H4N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:6693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347503", "EXTRACTSCAN": "25964", "SCANS": "25964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1590000000-74424b8910e0a0c70d94"}, "peaks": [[50.5858, 41.0], [56.648201, 49.0], [59.013, 61.0], [61.480701, 49.0], [63.354401, 45.0], [63.872799, 44.0], [80.304802, 58.0], [93.678902, 50.0], [124.040802, 58.0], [125.024399, 62.0], [129.782593, 66.0], [145.029602, 73.0], [146.669006, 55.0], [150.032303, 53.0], [161.024399, 406.0], [169.014496, 121.0], [171.130005, 57.0], [173.544006, 51.0], [178.027405, 57.0], [193.050095, 56.0], [197.941101, 57.0], [205.013794, 64.0], [210.053406, 117.0], [215.830597, 70.0], [223.025101, 175.0], [229.945496, 61.0], [237.040802, 187.0], [248.337204, 69.0], [269.066498, 999.0], [270.069397, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 88.0533 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:3342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347504", "EXTRACTSCAN": "25965", "SCANS": "25965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-6980200000-6c273f3e9ab004f0827d"}, "peaks": [[52.8074, 70.0], [59.012699, 398.0], [65.317802, 76.0], [68.947197, 79.0], [71.012802, 285.0], [89.0233, 362.0], [91.658897, 86.0], [101.023201, 389.0], [113.0233, 214.0], [119.0336, 121.0], [128.034195, 642.0], [143.034698, 114.0], [161.044205, 198.0], [197.056107, 127.0], [221.065994, 554.0], [231.349304, 80.0], [242.1138, 999.0], [323.096588, 96.0], [429.161011, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 107.0374 Da; putative annotation: N/A; putative formula: C6H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347505", "EXTRACTSCAN": "25966", "SCANS": "25966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9840000000-20805abc5eeb4c1f00aa"}, "peaks": [[58.028801, 35.0], [59.012798, 656.0], [71.008598, 25.0], [71.012802, 466.0], [74.023598, 102.0], [85.028297, 40.0], [87.007698, 31.0], [88.039597, 104.0], [89.016998, 26.0], [89.023399, 999.0], [89.0299, 33.0], [95.012604, 28.0], [96.008499, 25.0], [98.023399, 35.0], [101.023499, 242.0], [113.023598, 253.0], [114.054802, 33.0], [116.070702, 295.0], [119.033997, 362.0], [124.039497, 31.0], [127.049797, 41.0], [130.086395, 288.0], [131.033493, 23.0], [138.054001, 24.0], [143.033905, 36.0], [143.117294, 43.0], [145.060806, 40.0], [149.045593, 28.0], [152.070694, 72.0], [153.030197, 24.0], [155.045502, 373.0], [161.044296, 24.0], [166.049698, 33.0], [169.097794, 43.0], [179.055603, 53.0], [183.112503, 29.0], [196.097702, 34.0], [197.091599, 36.0], [200.139893, 139.0], [206.092804, 35.0], [210.076004, 68.0], [214.155594, 36.0], [222.919006, 30.0], [227.100098, 23.0], [242.102707, 41.0], [242.150696, 50.0], [242.186707, 146.0], [286.093903, 152.0], [286.137787, 249.0], [286.176392, 321.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of rosmarinic acid CollisionEnergy:102040 (delta mass: 672.1673 Da; putative annotation: N/A; putative formula: C29H32N6O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347506", "EXTRACTSCAN": "25967", "SCANS": "25967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0911000000-20a1dbd251f23a6b2764"}, "peaks": [[72.991699, 70.0], [85.027901, 16.0], [91.797302, 18.0], [109.028099, 25.0], [113.022903, 23.0], [123.043602, 20.0], [133.027893, 27.0], [135.0439, 193.0], [161.0233, 999.0], [162.026703, 37.0], [179.033997, 156.0], [187.038605, 10.0], [197.044693, 289.0], [219.065903, 34.0], [255.065994, 35.0], [261.112701, 31.0], [269.045593, 117.0], [269.080902, 15.0], [270.049713, 14.0], [285.112701, 11.0], [311.091095, 16.0], [355.082489, 33.0], [359.077087, 122.0], [360.080292, 11.0], [373.092896, 25.0], [423.166901, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 173.9654 Da; putative annotation: N/A; putative formula: C4H3N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_G:scan:3592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347507", "EXTRACTSCAN": "25968", "SCANS": "25968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9410600000-2926d40709244cecb695"}, "peaks": [[55.017502, 11.0], [59.012402, 14.0], [78.957603, 145.0], [94.979401, 41.0], [96.968201, 999.0], [116.927399, 25.0], [119.015701, 317.0], [119.0242, 10.0], [138.979095, 70.0], [168.989899, 43.0], [192.070206, 11.0], [199.001007, 101.0], [256.213989, 13.0], [259.022797, 162.0], [397.276093, 37.0], [413.268799, 11.0], [414.258698, 15.0], [414.82431, 83.0], [415.286804, 581.0], [433.297607, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 422.174 Da; putative annotation: N/A; putative formula: C26H30OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_G7:scan:803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347508", "EXTRACTSCAN": "25969", "SCANS": "25969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9304000000-fb478c7d6f6cb47a7379"}, "peaks": [[57.637901, 37.0], [59.0103, 47.0], [59.0131, 668.0], [59.9076, 33.0], [68.019897, 39.0], [68.134804, 42.0], [71.013199, 420.0], [75.188797, 44.0], [85.0289, 38.0], [89.023903, 999.0], [101.0242, 73.0], [113.0243, 94.0], [130.634201, 46.0], [131.034805, 108.0], [144.617706, 46.0], [146.346497, 49.0], [149.060394, 74.0], [165.056107, 79.0], [167.072098, 80.0], [175.040802, 53.0], [179.071793, 100.0], [220.074203, 121.0], [235.098297, 61.0], [341.103302, 134.0], [356.127197, 163.0], [371.149902, 843.0], [401.160614, 244.0], [538.006104, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-Coumaroylquinic acid (delta mass: 97.9766 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:1809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347509", "EXTRACTSCAN": "25970", "SCANS": "25970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-1900000000-4ae14c83182bad21b302"}, "peaks": [[59.013901, 17.0], [61.2952, 11.0], [69.034401, 12.0], [71.763496, 10.0], [78.959099, 90.0], [81.0345, 17.0], [83.050201, 26.0], [85.029602, 79.0], [87.008698, 19.0], [91.460297, 23.0], [93.034599, 116.0], [96.960297, 56.0], [96.969704, 35.0], [109.029404, 22.0], [111.045502, 56.0], [119.041702, 28.0], [119.050301, 786.0], [127.039902, 11.0], [139.154907, 11.0], [143.1259, 10.0], [149.024704, 20.0], [155.035294, 28.0], [163.040298, 999.0], [169.930695, 12.0], [173.045593, 48.0], [191.056396, 296.0], [197.940796, 11.0], [201.164597, 12.0], [239.109406, 13.0], [329.067505, 14.0], [337.093689, 77.0], [408.108887, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 182.0221 Da; putative annotation: N/A; putative formula: CH6N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:1272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347510", "EXTRACTSCAN": "25971", "SCANS": "25971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9300000000-25d5facc252e7c142070"}, "peaks": [[51.870701, 74.0], [59.010201, 97.0], [59.0126, 999.0], [68.776299, 85.0], [70.090302, 369.0], [71.012604, 578.0], [88.172997, 96.0], [89.023003, 520.0], [89.097, 87.0], [89.236198, 86.0], [96.777901, 86.0], [101.023003, 186.0], [113.022903, 187.0], [119.033203, 154.0], [129.087204, 96.0], [137.022903, 347.0], [154.556396, 81.0], [179.055801, 101.0], [215.718994, 94.0], [234.780396, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-diphosphate (delta mass: 172.0152 Da; putative annotation: N/A; putative formula: C4H5N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "598.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:4864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347511", "EXTRACTSCAN": "25972", "SCANS": "25972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-19554e5ad2e203a24b50"}, "peaks": [[78.954498, 15.0], [78.955101, 43.0], [78.955803, 71.0], [78.956497, 121.0], [78.9571, 279.0], [78.957802, 580.0], [78.958397, 912.0], [78.959099, 999.0], [78.959801, 668.0], [78.960403, 327.0], [78.961098, 50.0], [134.042892, 21.0], [134.044403, 52.0], [134.045898, 86.0], [134.047302, 101.0], [134.048798, 72.0], [134.050293, 38.0], [158.919296, 16.0], [158.921204, 50.0], [158.923096, 92.0], [158.925003, 128.0], [158.926895, 108.0], [158.928802, 64.0], [158.930695, 23.0], [328.041504, 11.0], [328.047089, 12.0], [425.996185, 15.0], [426.004486, 49.0], [426.012787, 88.0], [426.02121, 120.0], [426.02951, 96.0], [426.037811, 56.0], [426.046204, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 223.0994 Da; putative annotation: N/A; putative formula: C7H17N3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F12:scan:764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347512", "EXTRACTSCAN": "25973", "SCANS": "25973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0i-9601000000-bd967c2543f5e60763a0"}, "peaks": [[50.517799, 113.0], [55.2957, 126.0], [57.012699, 112.0], [58.896301, 126.0], [59.013302, 842.0], [60.765598, 132.0], [66.0205, 122.0], [71.013397, 507.0], [72.986603, 128.0], [73.488098, 117.0], [82.854301, 138.0], [89.0242, 999.0], [101.024399, 524.0], [112.4403, 138.0], [113.0243, 218.0], [113.401604, 141.0], [116.698196, 130.0], [117.598801, 148.0], [119.035004, 339.0], [119.289497, 136.0], [139.004303, 148.0], [179.552307, 137.0], [185.668503, 146.0], [199.231003, 144.0], [266.894897, 169.0], [311.129791, 200.0], [341.10379, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Torasemidecarboxylic acid (delta mass: 62.9963 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_45NEG:scan:4534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347513", "EXTRACTSCAN": "25974", "SCANS": "25974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0091000000-ad5f36ef698c57228cd6"}, "peaks": [[181.065308, 32.0], [182.073196, 39.0], [231.024506, 18.0], [248.051193, 198.0], [292.04129, 999.0], [318.020599, 62.0], [377.094391, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Butyrolactone I (delta mass: 576.2533 Da; putative annotation: N/A; putative formula: C31H32N10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_GA3_01_8200:scan:485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347514", "EXTRACTSCAN": "25975", "SCANS": "25975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0039000000-bd6c4a051c4d0752966c"}, "peaks": [[133.028397, 28.0], [145.029404, 57.0], [189.017593, 55.0], [203.035599, 14.0], [204.041794, 146.0], [205.013596, 23.0], [205.049606, 58.0], [249.039902, 262.0], [250.042892, 12.0], [263.070496, 10.0], [264.074585, 17.0], [291.136292, 19.0], [319.135712, 46.0], [351.158386, 20.0], [362.115814, 65.0], [363.125092, 107.0], [364.132294, 999.0], [365.135101, 74.0], [379.156189, 17.0], [396.122406, 34.0], [423.14389, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cnidioside B (delta mass: 408.1368 Da; putative annotation: N/A; putative formula: C19H26N2O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8282:scan:278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347515", "EXTRACTSCAN": "25976", "SCANS": "25976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0291000000-2864ee8e0d5ff68129cd"}, "peaks": [[176.047104, 248.0], [191.071396, 110.0], [202.029907, 19.0], [217.052597, 51.0], [220.036499, 59.0], [235.060303, 999.0], [236.067902, 22.0], [397.117493, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-kynurenine CollisionEnergy:102040 (delta mass: 97.9774 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2D:scan:836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347516", "EXTRACTSCAN": "25977", "SCANS": "25977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-24ff09501586473f0476"}, "peaks": [[60.639999, 51.0], [72.008499, 100.0], [83.055298, 51.0], [91.111397, 55.0], [118.065498, 119.0], [128.034897, 59.0], [128.050003, 197.0], [128.205093, 51.0], [131.037598, 67.0], [140.100204, 52.0], [141.917099, 55.0], [144.039795, 57.0], [144.045105, 708.0], [146.060806, 531.0], [148.753693, 52.0], [148.763702, 81.0], [148.772507, 98.0], [148.783798, 108.0], [148.792404, 99.0], [148.801895, 97.0], [172.0401, 86.0], [173.457504, 168.0], [190.050797, 999.0], [195.519394, 61.0], [198.247604, 60.0], [207.077194, 124.0], [252.000793, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 59.7731 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.824000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347517", "EXTRACTSCAN": "25978", "SCANS": "25978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0010290000-84cb2caea948f41f096e"}, "peaks": [[79.957397, 11.0], [80.964996, 11.0], [96.960297, 32.0], [152.996002, 16.0], [165.978806, 32.0], [209.668304, 23.0], [277.216797, 20.0], [278.22229, 14.0], [279.231598, 99.0], [280.235901, 17.0], [281.248505, 35.0], [462.270508, 18.0], [478.262695, 13.0], [480.278687, 114.0], [481.281311, 16.0], [496.462189, 57.0], [497.473297, 163.0], [498.475311, 43.0], [515.4823, 13.0], [540.453674, 92.0], [541.459717, 262.0], [542.468201, 77.0], [558.319092, 16.0], [558.459595, 321.0], [559.33197, 18.0], [559.473877, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piperolactam A (delta mass: 29.9928 Da; putative annotation: N/A; putative formula: CH2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_AQ_CY:scan:3558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347518", "EXTRACTSCAN": "25979", "SCANS": "25979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0090000000-6f92e4c597bb8eb9f711"}, "peaks": [[56.979401, 25.0], [57.974499, 51.0], [216.855301, 32.0], [216.882401, 31.0], [218.060699, 31.0], [235.022507, 14.0], [238.032501, 22.0], [246.056198, 63.0], [250.033005, 102.0], [251.039597, 14.0], [262.001007, 10.0], [262.032898, 212.0], [266.994507, 15.0], [279.035706, 999.0], [294.004486, 993.0], [294.062897, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EA260059 Furosemide|Frusemide|4-chloranyl-2-(furan-2-ylmethylamino)-5-sulfamoyl-benzoic acid (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE30:scan:3730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347519", "EXTRACTSCAN": "25980", "SCANS": "25980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0091000000-d24ec680f582b2557d62"}, "peaks": [[77.965202, 13.0], [204.984207, 320.0], [206.037506, 16.0], [249.0336, 20.0], [285.010498, 999.0], [329.000305, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 107.1215 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347520", "EXTRACTSCAN": "25981", "SCANS": "25981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9540000000-76ed3ec59e50c6d5a82e"}, "peaks": [[58.028801, 65.0], [59.0093, 23.0], [59.012798, 747.0], [71.012802, 454.0], [72.991997, 17.0], [74.018799, 19.0], [74.023697, 482.0], [85.028702, 25.0], [87.007599, 35.0], [88.039398, 172.0], [89.023399, 999.0], [89.028397, 17.0], [89.0298, 22.0], [95.013, 16.0], [101.023499, 264.0], [113.023399, 248.0], [114.018799, 17.0], [119.033897, 341.0], [124.039101, 57.0], [127.050003, 18.0], [128.034195, 22.0], [129.1026, 56.0], [130.086395, 132.0], [131.033997, 25.0], [138.054901, 49.0], [143.033905, 40.0], [145.061707, 56.0], [149.044098, 17.0], [152.070694, 31.0], [154.031693, 19.0], [155.045105, 53.0], [161.044907, 31.0], [166.050293, 29.0], [169.097107, 16.0], [171.113297, 27.0], [179.054901, 81.0], [187.108704, 32.0], [196.024994, 21.0], [197.093201, 67.0], [200.139893, 276.0], [211.145905, 75.0], [214.155594, 19.0], [221.034698, 24.0], [242.150894, 76.0], [242.186798, 241.0], [254.113205, 17.0], [268.128815, 16.0], [286.097107, 68.0], [286.140106, 537.0], [286.177094, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:205060 (delta mass: 189.0794 Da; putative annotation: N/A; putative formula: C11H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_D_FrNEG:scan:3051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347521", "EXTRACTSCAN": "25982", "SCANS": "25982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-b0a75e0966fcaa778bb7"}, "peaks": [[58.0289, 54.0], [58.029099, 121.0], [58.029301, 194.0], [58.029499, 215.0], [58.029701, 146.0], [58.0299, 75.0], [59.0326, 26.0], [59.032799, 37.0], [59.033001, 32.0], [61.988098, 22.0], [103.050102, 37.0], [103.050598, 80.0], [103.051102, 125.0], [103.051598, 128.0], [103.052101, 83.0], [103.052597, 40.0], [104.054398, 26.0], [104.054901, 28.0], [117.044197, 23.0], [117.0448, 66.0], [117.045403, 112.0], [117.045998, 141.0], [117.0466, 106.0], [117.047203, 60.0], [145.037399, 31.0], [145.038193, 107.0], [145.039001, 358.0], [145.039795, 683.0], [145.040695, 999.0], [145.041504, 912.0], [145.042297, 567.0], [145.043198, 249.0], [145.044006, 69.0], [145.0448, 22.0], [145.059692, 32.0], [145.060501, 81.0], [145.061401, 134.0], [145.062195, 158.0], [145.063004, 115.0], [145.063797, 63.0], [146.063797, 43.0], [146.064697, 70.0], [146.065506, 80.0], [146.066299, 56.0], [146.0672, 30.0], [189.028107, 32.0], [189.029297, 62.0], [189.030594, 90.0], [189.031799, 80.0], [189.033005, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 350.1376 Da; putative annotation: N/A; putative formula: C19H26O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096848_n:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347522", "EXTRACTSCAN": "25983", "SCANS": "25983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9303100000-964a6c3bf5406e86585b"}, "peaks": [[58.5994, 39.0], [59.009602, 75.0], [59.012402, 999.0], [61.245098, 43.0], [68.2686, 42.0], [70.142403, 50.0], [71.012398, 523.0], [72.041199, 41.0], [82.123001, 45.0], [83.011803, 49.0], [85.028, 99.0], [89.022903, 743.0], [97.999397, 173.0], [101.022903, 139.0], [113.023003, 111.0], [123.043999, 54.0], [123.079803, 55.0], [128.285202, 47.0], [135.296997, 49.0], [137.327698, 49.0], [138.547806, 44.0], [143.782898, 53.0], [151.038498, 69.0], [153.054398, 107.0], [179.056107, 73.0], [197.044907, 154.0], [259.13501, 67.0], [292.131805, 62.0], [303.124603, 286.0], [320.128113, 59.0], [321.134094, 138.0], [331.979095, 52.0], [333.134705, 151.0], [349.134888, 89.0], [351.144196, 184.0], [392.267487, 58.0], [453.17749, 182.0], [483.187195, 255.0], [529.166687, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aloeresin A (delta mass: 270.0772 Da; putative annotation: N/A; putative formula: C9H18O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3212:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347523", "EXTRACTSCAN": "25984", "SCANS": "25984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0519010000-af906779d69ad3220141"}, "peaks": [[119.050903, 36.0], [120.052498, 14.0], [141.648605, 15.0], [163.039993, 694.0], [165.198898, 11.0], [215.072495, 16.0], [217.046707, 25.0], [231.062897, 24.0], [243.071701, 22.0], [272.077698, 15.0], [273.079803, 24.0], [285.0802, 22.0], [297.085602, 13.0], [303.089996, 14.0], [308.947296, 15.0], [315.085602, 54.0], [327.088287, 23.0], [333.106995, 19.0], [375.108307, 999.0], [376.114288, 65.0], [393.135315, 70.0], [396.229797, 16.0], [538.572876, 17.0], [539.161926, 94.0], [540.157898, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-6,8-dimethoxy-2-oxo-2H-chromen-7-yl .beta.-D-glucopyranoside (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347524", "EXTRACTSCAN": "25985", "SCANS": "25985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0090000000-691536d197384e6f9dea"}, "peaks": [[91.863998, 15.0], [195.065506, 11.0], [205.050003, 15.0], [205.984894, 45.0], [220.038101, 26.0], [221.008804, 561.0], [222.016403, 20.0], [223.060806, 33.0], [235.025208, 20.0], [235.061096, 43.0], [236.032394, 999.0], [237.039795, 55.0], [265.071899, 12.0], [399.092896, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 113.9938 Da; putative annotation: N/A; putative formula: C8H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347525", "EXTRACTSCAN": "25986", "SCANS": "25986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9000000000-353344fc2c4c4f50a11e"}, "peaks": [[68.995598, 12.0], [78.959099, 999.0], [96.969498, 85.0], [107.036201, 42.0], [134.046997, 77.0], [346.056091, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GUANOSINE MONOPHOSPHATE (delta mass: 58.0061 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347526", "EXTRACTSCAN": "25987", "SCANS": "25987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-3920000000-9f5b9abe38be00c923fa"}, "peaks": [[50.128502, 28.0], [61.962799, 27.0], [61.9883, 961.0], [62.757301, 19.0], [64.416603, 19.0], [64.466301, 18.0], [71.886101, 20.0], [78.959297, 25.0], [80.8927, 16.0], [81.726799, 21.0], [85.349602, 20.0], [99.926102, 41.0], [103.920403, 547.0], [104.928101, 379.0], [106.7985, 18.0], [113.687897, 19.0], [113.82, 16.0], [115.920998, 27.0], [116.928802, 479.0], [120.316101, 25.0], [121.214104, 16.0], [145.006805, 18.0], [146.590607, 18.0], [146.966293, 34.0], [149.913406, 210.0], [150.921295, 53.0], [152.578903, 17.0], [167.924194, 21.0], [168.9319, 999.0], [169.594299, 20.0], [169.9785, 19.0], [179.713593, 18.0], [180.919495, 73.0], [184.913696, 20.0], [190.959, 40.0], [195.906296, 188.0], [196.914093, 93.0], [198.855606, 20.0], [199.121307, 20.0], [200.229401, 17.0], [201.906799, 78.0], [213.917099, 375.0], [218.4673, 40.0], [224.909302, 37.0], [225.904602, 84.0], [241.899307, 329.0], [269.203491, 21.0], [286.781311, 74.0], [286.896912, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 61.0164 Da; putative annotation: N/A; putative formula: CH3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347527", "EXTRACTSCAN": "25988", "SCANS": "25988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c0-4900000000-d42caa330b12d633372d"}, "peaks": [[41.998501, 61.0], [58.0299, 14.0], [70.0299, 13.0], [72.045502, 13.0], [82.0299, 60.0], [83.025101, 22.0], [84.009201, 732.0], [85.040802, 179.0], [96.960197, 19.0], [97.040604, 39.0], [98.024803, 71.0], [99.056503, 13.0], [100.040497, 75.0], [109.040802, 46.0], [110.024803, 114.0], [113.035599, 44.0], [125.0355, 37.0], [127.051399, 999.0], [154.0065, 13.0], [154.014694, 404.0], [170.997101, 43.0], [171.041199, 531.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PHENYLACETYL-GLUTAMINE (delta mass: 84.9806 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_3_NEG_C18:scan:6650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347528", "EXTRACTSCAN": "25989", "SCANS": "25989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1910000000-e54927abb0714ba96498"}, "peaks": [[61.988098, 224.0], [70.331497, 11.0], [109.040901, 21.0], [127.051201, 165.0], [128.035202, 32.0], [145.061905, 999.0], [145.076706, 10.0], [149.341705, 19.0], [178.291504, 10.0], [211.989395, 17.0], [212.992798, 12.0], [263.104492, 151.0], [302.012299, 16.0], [324.914886, 11.0], [330.053101, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 290.2251 Da; putative annotation: N/A; putative formula: C19H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_42:scan:4181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347529", "EXTRACTSCAN": "25990", "SCANS": "25990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9400100000-c7052b45b78a4ea0b933"}, "peaks": [[57.0355, 110.0], [57.919701, 32.0], [59.014301, 88.0], [71.011398, 65.0], [71.015999, 85.0], [75.004799, 255.0], [75.010201, 999.0], [83.013298, 44.0], [85.029297, 888.0], [87.007401, 42.0], [93.903603, 34.0], [95.010101, 87.0], [95.017502, 79.0], [99.011002, 52.0], [112.016502, 52.0], [113.0242, 931.0], [115.002998, 43.0], [116.011101, 45.0], [129.015503, 88.0], [157.017502, 117.0], [175.023193, 62.0], [222.538101, 33.0], [447.257507, 34.0], [465.186615, 55.0], [465.266113, 464.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-monophosphate (delta mass: 242.0208 Da; putative annotation: D-myo-Inositol-4-phosphate; putative formula: C6H11O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:4430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347530", "EXTRACTSCAN": "25991", "SCANS": "25991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9001000000-cbce7f5e01392d170063"}, "peaks": [[62.9627, 10.0], [62.9632, 22.0], [62.963699, 26.0], [62.964199, 19.0], [78.954803, 19.0], [78.955399, 26.0], [78.9561, 38.0], [78.956802, 114.0], [78.957397, 370.0], [78.958099, 694.0], [78.958801, 999.0], [78.959396, 884.0], [78.960098, 540.0], [78.9608, 222.0], [78.961403, 56.0], [78.962097, 18.0], [78.9627, 19.0], [78.963402, 13.0], [78.964104, 13.0], [96.967003, 20.0], [96.967903, 54.0], [96.968803, 90.0], [96.969704, 110.0], [96.970596, 80.0], [96.971497, 44.0], [96.972397, 12.0], [111.0177, 15.0], [111.018799, 26.0], [111.019897, 32.0], [111.021004, 24.0], [111.022102, 13.0], [158.921494, 21.0], [158.923401, 37.0], [158.925293, 49.0], [158.9272, 41.0], [158.929092, 25.0], [241.008408, 12.0], [241.011993, 15.0], [241.015503, 13.0], [320.976288, 11.0], [320.981812, 11.0], [323.009308, 11.0], [323.014801, 44.0], [323.020386, 93.0], [323.025909, 146.0], [323.031403, 148.0], [323.036896, 96.0], [323.042389, 45.0], [323.047913, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [6-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate (delta mass: 800.3396 Da; putative annotation: N/A; putative formula: C49H54O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1199.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8505:scan:468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347531", "EXTRACTSCAN": "25992", "SCANS": "25992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0890000000-fde863fe2a2a38bcd40b"}, "peaks": [[106.046799, 11.0], [112.985802, 18.0], [122.039497, 19.0], [127.000504, 33.0], [133.067993, 13.0], [135.044601, 197.0], [137.020706, 16.0], [137.062805, 50.0], [147.0849, 14.0], [149.061707, 66.0], [151.037796, 58.0], [160.050507, 11.0], [163.073807, 10.0], [173.093399, 23.0], [174.063904, 12.0], [175.076401, 68.0], [177.054794, 10.0], [180.042603, 149.0], [181.0504, 167.0], [189.091904, 45.0], [191.068604, 19.0], [207.110794, 12.0], [217.087006, 999.0], [218.091507, 55.0], [235.098495, 19.0], [399.146088, 81.0], [400.148102, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 302.2265 Da; putative annotation: N/A; putative formula: C20H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347532", "EXTRACTSCAN": "25993", "SCANS": "25993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7502009000-e88f6d7728557f7f9bb5"}, "peaks": [[56.3181, 18.0], [57.281799, 20.0], [59.012901, 290.0], [71.012901, 173.0], [73.028603, 52.0], [75.008003, 27.0], [83.013, 31.0], [85.028503, 96.0], [89.023697, 98.0], [91.527397, 18.0], [94.512703, 20.0], [101.023598, 213.0], [103.039101, 29.0], [111.007896, 62.0], [113.023598, 110.0], [116.822899, 16.0], [118.980598, 21.0], [119.034103, 56.0], [141.018707, 44.0], [143.034195, 45.0], [161.044998, 57.0], [205.071106, 31.0], [209.791702, 19.0], [216.228607, 46.0], [303.504089, 63.0], [308.167694, 17.0], [317.213013, 23.0], [319.228302, 157.0], [323.799591, 22.0], [335.223389, 37.0], [412.709198, 22.0], [497.276306, 72.0], [643.334473, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 198.0991 Da; putative annotation: N/A; putative formula: C11H19O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:3527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347533", "EXTRACTSCAN": "25994", "SCANS": "25994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0109000000-af1b693a264420a86d71"}, "peaks": [[148.752899, 13.0], [161.044693, 52.0], [173.544693, 103.0], [315.144196, 999.0], [316.147491, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 81.9984 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.538000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:11154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347534", "EXTRACTSCAN": "25995", "SCANS": "25995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-700eb447dd92cdcc958d"}, "peaks": [[59.012402, 23.0], [78.957497, 59.0], [140.009995, 50.0], [152.994095, 19.0], [196.036102, 37.0], [279.230713, 999.0], [280.234589, 40.0], [281.245514, 12.0], [283.262085, 359.0], [284.267487, 13.0], [303.230896, 13.0], [480.307404, 18.0], [742.534424, 137.0], [743.53418, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 180.1506 Da; putative annotation: N/A; putative formula: C12H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-rf:scan:4379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347535", "EXTRACTSCAN": "25996", "SCANS": "25996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9641000000-7300455f4809e898d688"}, "peaks": [[59.009701, 727.0], [61.984901, 106.0], [66.032204, 53.0], [71.010597, 350.0], [85.026299, 106.0], [87.010101, 53.0], [89.022102, 999.0], [99.021103, 53.0], [101.025398, 211.0], [105.014999, 159.0], [109.029099, 53.0], [111.026604, 53.0], [113.021301, 159.0], [119.0261, 211.0], [131.030197, 45.0], [133.039093, 45.0], [134.060699, 53.0], [135.040497, 53.0], [137.086395, 45.0], [138.054001, 53.0], [139.028305, 45.0], [141.003906, 53.0], [143.035507, 45.0], [161.042999, 53.0], [171.098999, 53.0], [179.031204, 53.0], [186.048798, 53.0], [187.095001, 106.0], [197.108307, 53.0], [207.008301, 53.0], [216.987396, 53.0], [223.126999, 106.0], [225.108902, 53.0], [227.129303, 106.0], [241.144501, 106.0], [243.093002, 53.0], [255.080795, 53.0], [263.156891, 159.0], [265.054901, 53.0], [269.058014, 106.0], [271.192291, 53.0], [279.193512, 106.0], [288.052307, 45.0], [297.202209, 53.0], [301.166992, 106.0], [315.084686, 53.0], [323.196594, 53.0], [341.194702, 106.0], [359.043701, 53.0], [359.1716, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 414.0952 Da; putative annotation: N/A; putative formula: C21H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347536", "EXTRACTSCAN": "25997", "SCANS": "25997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3901000000-6705d6df4fe7cd82be19"}, "peaks": [[59.012501, 188.0], [71.012497, 180.0], [73.028, 17.0], [81.033096, 14.0], [83.012398, 11.0], [85.027901, 21.0], [87.007301, 18.0], [89.023102, 235.0], [95.012398, 14.0], [97.028, 14.0], [101.023102, 186.0], [101.029701, 10.0], [108.020302, 73.0], [109.028198, 102.0], [113.023201, 96.0], [119.033699, 141.0], [125.023201, 100.0], [131.033798, 40.0], [137.0233, 999.0], [138.026794, 24.0], [143.033997, 58.0], [161.044495, 41.0], [165.018295, 91.0], [179.054993, 67.0], [221.066299, 82.0], [245.066895, 12.0], [247.060104, 10.0], [263.076111, 32.0], [323.098511, 95.0], [385.093201, 169.0], [386.097687, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 611.5136 Da; putative annotation: N/A; putative formula: C37H65N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:7576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347537", "EXTRACTSCAN": "25998", "SCANS": "25998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9210000400-1406fe398d68bd90bbc7"}, "peaks": [[56.358101, 68.0], [58.929901, 63.0], [59.012501, 843.0], [60.473, 61.0], [70.929901, 137.0], [71.012398, 373.0], [78.957703, 425.0], [89.023003, 181.0], [96.777702, 79.0], [101.0233, 96.0], [113.022797, 135.0], [119.032997, 113.0], [152.994797, 125.0], [161.0448, 87.0], [179.054596, 70.0], [185.977203, 81.0], [213.535995, 66.0], [230.531601, 75.0], [255.232605, 224.0], [564.499023, 244.0], [703.453918, 199.0], [744.562378, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indomethacin (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project05_P2_A_19617216-4ad6-42af-9423-fad72c6a2f8d_L_011_NEG_14Oct17_Lola-WCSH5805:scan:191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347538", "EXTRACTSCAN": "25999", "SCANS": "25999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-bed6ab205b327eb840d3"}, "peaks": [[270.068909, 25.0], [297.056396, 13.0], [312.079712, 999.0], [356.016693, 16.0], [356.069489, 169.0], [391.992004, 75.0], [392.04599, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neuberg ester CollisionEnergy:102040 (delta mass: 302.1233 Da; putative annotation: N/A; putative formula: C12H22N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_C1-C12_NEG:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347539", "EXTRACTSCAN": "26000", "SCANS": "26000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9110000000-0c34aa585c8210cbd642"}, "peaks": [[56.918999, 17.0], [61.276501, 19.0], [78.956596, 18.0], [78.959, 114.0], [95.012299, 17.0], [96.921204, 14.0], [96.969101, 999.0], [124.873299, 16.0], [138.980499, 72.0], [157.176605, 19.0], [168.991196, 23.0], [173.522202, 117.0], [182.150604, 17.0], [252.718704, 17.0], [259.021606, 120.0], [379.275513, 18.0], [472.113495, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 667.6172 Da; putative annotation: N/A; putative formula: C47H77N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "846.673000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_750_850:scan:3634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347540", "EXTRACTSCAN": "26001", "SCANS": "26001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05w0-9561000000-b9dc71d7da6f2b183950"}, "peaks": [[59.0103, 41.0], [59.013, 811.0], [61.987499, 32.0], [63.377899, 22.0], [67.161102, 23.0], [71.009499, 38.0], [71.0131, 610.0], [71.275597, 23.0], [78.958504, 246.0], [85.029099, 46.0], [89.0186, 43.0], [89.024002, 999.0], [101.0242, 424.0], [107.016403, 27.0], [109.059799, 24.0], [112.985802, 29.0], [113.024498, 274.0], [119.035004, 508.0], [131.033997, 35.0], [146.637695, 30.0], [149.046997, 27.0], [155.228195, 27.0], [161.046005, 101.0], [168.043304, 104.0], [179.056107, 168.0], [267.23349, 115.0], [267.603485, 25.0], [279.232697, 323.0], [280.237213, 230.0], [281.24881, 237.0], [282.253815, 115.0], [283.264893, 127.0], [284.268585, 44.0], [293.249115, 179.0], [294.252014, 182.0], [295.264008, 142.0], [296.269104, 117.0], [297.279785, 155.0], [298.2836, 127.0], [305.250702, 43.0], [339.328705, 39.0], [382.368286, 90.0], [394.369812, 288.0], [395.37381, 53.0], [518.037903, 29.0], [638.610291, 232.0], [639.610474, 52.0], [785.602173, 36.0], [800.664001, 112.0], [801.667725, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (delta mass: 15.0127 Da; putative annotation: N/A; putative formula: HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:11277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347541", "EXTRACTSCAN": "26002", "SCANS": "26002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-cf57ed550f4389aa6751"}, "peaks": [[77.0411, 74.0], [105.0355, 276.0], [106.042801, 28.0], [132.020599, 49.0], [133.029495, 999.0], [133.053604, 11.0], [134.033905, 114.0], [149.024796, 56.0], [164.049393, 36.0], [177.020798, 86.0], [178.024094, 42.0], [192.043701, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzyl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside (delta mass: 62.0729 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_A10:scan:903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347542", "EXTRACTSCAN": "26003", "SCANS": "26003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9300000000-04241722ddaefc31d4e2"}, "peaks": [[53.063499, 49.0], [57.0313, 58.0], [57.033901, 884.0], [57.234299, 36.0], [59.013199, 660.0], [61.462601, 41.0], [66.690102, 40.0], [71.013199, 102.0], [75.772301, 46.0], [78.248802, 40.0], [81.034599, 43.0], [82.398003, 41.0], [85.028999, 51.0], [89.024101, 46.0], [99.044998, 999.0], [101.0243, 345.0], [103.661598, 42.0], [113.024803, 99.0], [125.024597, 224.0], [125.097198, 87.0], [125.991402, 58.0], [150.693802, 46.0], [161.045593, 133.0], [171.1026, 55.0], [187.098007, 46.0], [189.373398, 50.0], [223.208496, 44.0], [275.71701, 43.0], [287.709106, 54.0], [331.176605, 160.0], [354.828888, 53.0], [413.153015, 53.0], [465.241913, 53.0], [475.218994, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 274.2855 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347543", "EXTRACTSCAN": "26004", "SCANS": "26004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2600900000-0d15b698b31d17d0e963"}, "peaks": [[59.013401, 17.0], [71.013901, 23.0], [72.992996, 32.0], [74.024696, 105.0], [85.029404, 57.0], [89.024101, 15.0], [95.014, 22.0], [103.003403, 18.0], [113.024399, 359.0], [113.0326, 11.0], [115.003403, 11.0], [129.018997, 10.0], [131.034805, 10.0], [133.014297, 39.0], [154.996094, 15.0], [159.118103, 44.0], [175.024796, 175.0], [193.035294, 67.0], [205.123505, 41.0], [273.112091, 21.0], [381.154999, 54.0], [449.310486, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 14.0066 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347544", "EXTRACTSCAN": "26005", "SCANS": "26005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6090000000-f33343d2a5eb6cb682ea"}, "peaks": [[71.012497, 15.0], [78.957901, 283.0], [80.963898, 21.0], [85.028, 10.0], [94.979599, 15.0], [96.959, 469.0], [96.968399, 35.0], [101.023201, 21.0], [138.969604, 23.0], [161.044601, 10.0], [182.996002, 12.0], [198.991501, 11.0], [221.097, 42.0], [241.002197, 60.0], [273.028595, 999.0], [273.06189, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 533.9668 Da; putative annotation: N/A; putative formula: C13H17N2O13P3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:28124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347545", "EXTRACTSCAN": "26006", "SCANS": "26006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbc-9872010000-7a154458b015b6fe6326"}, "peaks": [[50.860901, 28.0], [59.012199, 56.0], [59.014, 856.0], [59.0158, 49.0], [64.5905, 29.0], [67.604202, 34.0], [71.014099, 225.0], [78.292999, 28.0], [85.029701, 49.0], [85.936401, 26.0], [89.024696, 289.0], [99.006699, 37.0], [101.024597, 153.0], [113.022598, 24.0], [113.025101, 54.0], [115.365799, 30.0], [116.972801, 79.0], [119.035103, 142.0], [127.002098, 58.0], [141.017303, 999.0], [161.0457, 54.0], [179.0569, 47.0], [218.928604, 36.0], [223.020599, 170.0], [225.223206, 64.0], [227.426498, 34.0], [235.017197, 27.0], [253.218002, 645.0], [267.233887, 48.0], [280.265289, 72.0], [281.249298, 194.0], [296.259094, 57.0], [297.586487, 28.0], [305.024902, 242.0], [387.027008, 144.0], [469.032104, 27.0], [523.252625, 33.0], [534.490784, 224.0], [552.501282, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2',3',4',5'-tetrachlorobiphenyl (delta mass: 334.2927 Da; putative annotation: N/A; putative formula: C21H39N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087861:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep2:scan:2293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347546", "EXTRACTSCAN": "26007", "SCANS": "26007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-4210039000-52bc380ab3a44e9a6da2"}, "peaks": [[57.9743, 63.0], [66.318901, 34.0], [67.026398, 39.0], [68.994499, 33.0], [70.252602, 81.0], [70.2565, 61.0], [71.012398, 55.0], [71.024399, 54.0], [78.984596, 43.0], [79.955597, 40.0], [80.963799, 228.0], [85.027901, 38.0], [94.979103, 64.0], [97.297798, 82.0], [112.9842, 104.0], [125.023399, 33.0], [129.894501, 34.0], [137.759399, 32.0], [148.990707, 44.0], [152.985596, 39.0], [158.977295, 31.0], [164.985397, 102.0], [174.954895, 89.0], [225.007004, 264.0], [299.043396, 59.0], [304.914886, 132.0], [416.635712, 35.0], [434.872803, 62.0], [567.247925, 472.0], [571.264404, 124.0], [603.225281, 572.0], [629.142029, 41.0], [639.201782, 999.0], [639.300903, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine - 30.0 eV (delta mass: 93.9817 Da; putative annotation: N/A; putative formula: CH3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Pre:scan:4917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347547", "EXTRACTSCAN": "26008", "SCANS": "26008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-b30720a04232c5ca8e87"}, "peaks": [[56.7631, 20.0], [65.1772, 22.0], [66.177101, 23.0], [76.1166, 26.0], [77.022202, 22.0], [78.958397, 28.0], [79.233398, 27.0], [86.1847, 25.0], [87.637199, 21.0], [91.912903, 29.0], [110.9851, 74.0], [112.467499, 25.0], [125.259201, 27.0], [133.015305, 126.0], [141.761398, 24.0], [150.041901, 999.0], [151.045502, 48.0], [165.055496, 29.0], [169.157303, 23.0], [197.620499, 25.0], [225.017395, 75.0], [296.482086, 26.0], [337.110413, 28.0], [345.054993, 26.0], [370.733002, 27.0], [376.066895, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 238.0998 Da; putative annotation: N/A; putative formula: C16H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_F10:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347548", "EXTRACTSCAN": "26009", "SCANS": "26009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy0-6920000000-ef9250b76226549e4a12"}, "peaks": [[51.380501, 58.0], [53.405899, 63.0], [56.2393, 58.0], [58.664398, 59.0], [59.013199, 689.0], [67.359001, 69.0], [71.013298, 458.0], [75.5243, 58.0], [87.0084, 75.0], [89.019402, 90.0], [89.0243, 786.0], [91.920197, 97.0], [101.024399, 468.0], [113.024498, 351.0], [119.034897, 185.0], [139.003799, 160.0], [153.019699, 265.0], [154.026993, 781.0], [168.043304, 266.0], [168.968506, 79.0], [169.050705, 999.0], [179.057098, 86.0], [201.055405, 104.0], [214.064194, 214.0], [216.080307, 123.0], [229.086197, 74.0], [232.074493, 86.0], [247.098099, 165.0], [263.719604, 87.0], [282.484711, 75.0], [324.972412, 63.0], [341.098999, 80.0], [438.744812, 76.0], [569.141724, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 200.0094 Da; putative annotation: N/A; putative formula: C5H5N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "546.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347549", "EXTRACTSCAN": "26010", "SCANS": "26010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-9d7992a316e42cb593ac"}, "peaks": [[62.964001, 16.0], [78.959099, 999.0], [96.969597, 181.0], [107.036201, 28.0], [134.047302, 89.0], [136.910095, 24.0], [161.905396, 39.0], [279.933289, 19.0], [346.056213, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 448.1739 Da; putative annotation: N/A; putative formula: C26H29N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_E12:scan:803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347550", "EXTRACTSCAN": "26011", "SCANS": "26011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9204000000-ce8069740dd904caa762"}, "peaks": [[59.013199, 809.0], [62.625801, 70.0], [71.013397, 499.0], [76.482697, 55.0], [88.620003, 68.0], [89.024101, 999.0], [89.028801, 75.0], [96.715698, 62.0], [101.024696, 99.0], [102.535797, 64.0], [104.8983, 62.0], [113.024902, 137.0], [131.035202, 90.0], [149.045898, 102.0], [162.815308, 68.0], [220.0737, 108.0], [235.0979, 99.0], [341.104095, 101.0], [356.127991, 242.0], [371.149902, 890.0], [371.19281, 87.0], [401.162415, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 414.0966 Da; putative annotation: N/A; putative formula: C15H22N6O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347551", "EXTRACTSCAN": "26012", "SCANS": "26012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3901000000-a1078714295063f67b1b"}, "peaks": [[50.9729, 23.0], [56.75, 24.0], [57.9911, 22.0], [59.012299, 151.0], [59.721001, 22.0], [65.839104, 25.0], [70.548698, 30.0], [71.012199, 152.0], [78.9767, 24.0], [89.023201, 207.0], [89.5112, 25.0], [96.561302, 27.0], [101.022903, 168.0], [101.950104, 26.0], [108.020203, 51.0], [109.028198, 62.0], [113.023003, 111.0], [113.872597, 31.0], [119.0336, 123.0], [125.023102, 76.0], [125.095703, 40.0], [137.0233, 999.0], [143.0345, 48.0], [148.446899, 29.0], [161.0448, 69.0], [165.018799, 119.0], [179.055603, 113.0], [187.096695, 70.0], [221.066498, 108.0], [323.097687, 159.0], [385.094391, 203.0], [451.253387, 30.0], [558.058289, 34.0], [711.02533, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 115.983 Da; putative annotation: N/A; putative formula: C6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:7489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347552", "EXTRACTSCAN": "26013", "SCANS": "26013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-9fb13df3b95c24f66ce1"}, "peaks": [[59.013199, 11.0], [75.008202, 75.0], [89.024002, 31.0], [117.019203, 18.0], [135.029907, 999.0], [135.044998, 107.0], [145.029404, 22.0], [149.024399, 12.0], [161.0242, 29.0], [163.039993, 183.0], [164.043198, 24.0], [165.055496, 37.0], [179.034805, 181.0], [180.038101, 14.0], [194.993195, 26.0], [207.0298, 132.0], [208.033096, 18.0], [209.045303, 64.0], [221.009003, 12.0], [250.032593, 18.0], [251.019699, 28.0], [295.009399, 60.0], [295.044891, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 244.1827 Da; putative annotation: N/A; putative formula: C17H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:4909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347553", "EXTRACTSCAN": "26014", "SCANS": "26014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9248800000-9694ed9b3a4904fa68db"}, "peaks": [[51.868599, 15.0], [53.470299, 33.0], [53.473, 56.0], [57.033501, 25.0], [59.012501, 97.0], [65.982803, 16.0], [67.028503, 16.0], [71.012497, 115.0], [72.991898, 24.0], [78.957802, 502.0], [78.962402, 24.0], [85.028397, 78.0], [89.915001, 18.0], [92.652298, 18.0], [96.958801, 23.0], [96.968597, 26.0], [114.822197, 17.0], [152.994598, 161.0], [171.006104, 78.0], [189.128204, 41.0], [253.196793, 78.0], [261.186615, 70.0], [269.191803, 56.0], [271.207611, 52.0], [287.201599, 234.0], [309.111786, 35.0], [331.191589, 967.0], [333.207397, 36.0], [436.862091, 18.0], [444.028198, 19.0], [463.225891, 22.0], [481.244812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of rosmarinic acid CollisionEnergy:102040 (delta mass: 348.0422 Da; putative annotation: N/A; putative formula: C23H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:5163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347554", "EXTRACTSCAN": "26015", "SCANS": "26015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-45586bf701d1a0cfaeeb"}, "peaks": [[50.828201, 15.0], [50.914902, 14.0], [57.394501, 15.0], [61.0676, 14.0], [72.991798, 88.0], [78.957603, 71.0], [83.277298, 16.0], [87.508202, 18.0], [96.9589, 40.0], [96.968201, 64.0], [107.030197, 20.0], [109.028397, 33.0], [113.483597, 18.0], [121.554001, 19.0], [121.623497, 21.0], [128.399796, 17.0], [133.028397, 45.0], [135.044296, 116.0], [147.133804, 19.0], [149.0233, 45.0], [150.031296, 53.0], [161.023499, 999.0], [161.037094, 35.0], [167.670105, 18.0], [173.022705, 18.0], [179.033905, 129.0], [197.044907, 254.0], [267.065887, 36.0], [284.034088, 30.0], [311.057007, 61.0], [359.077087, 83.0], [473.087494, 29.0], [483.595886, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tunicamycin V (delta mass: 35.9777 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:6_1_clavu_M_SAMPLE_OE_5-Media_7_A6_Neg:scan:2513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347555", "EXTRACTSCAN": "26016", "SCANS": "26016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1901000000-17f3d70e0d5ce9f834cf"}, "peaks": [[71.0121, 70.0], [82.028397, 21.0], [83.012398, 47.0], [84.0075, 15.0], [84.0438, 19.0], [85.027802, 203.0], [86.023003, 28.0], [87.007103, 22.0], [89.022797, 65.0], [91.944702, 45.0], [97.027901, 41.0], [99.007004, 16.0], [99.043999, 20.0], [100.038696, 233.0], [100.044601, 17.0], [101.022697, 191.0], [109.028099, 25.0], [110.0233, 57.0], [111.018402, 999.0], [113.022797, 406.0], [113.0308, 20.0], [115.038803, 19.0], [119.033401, 152.0], [124.038597, 19.0], [125.023003, 40.0], [127.038696, 65.0], [128.0336, 15.0], [136.258698, 16.0], [137.022797, 28.0], [139.038895, 25.0], [140.033798, 30.0], [142.049698, 59.0], [143.033707, 28.0], [145.049393, 16.0], [152.033905, 182.0], [155.0336, 46.0], [173.044403, 55.0], [181.024094, 50.0], [195.127106, 18.0], [212.056, 98.0], [215.121201, 16.0], [220.081207, 16.0], [262.218414, 36.0], [280.229187, 119.0], [308.223206, 315.0], [313.103699, 28.0], [415.452209, 14.0], [608.319824, 22.0], [717.383728, 32.0], [829.405823, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 192.0638 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347556", "EXTRACTSCAN": "26017", "SCANS": "26017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pic-9700000200-3a36829c129e396f87ee"}, "peaks": [[59.012798, 999.0], [68.965103, 12.0], [71.012703, 523.0], [71.065903, 13.0], [72.991997, 18.0], [73.028397, 153.0], [75.0075, 20.0], [83.012703, 58.0], [85.028397, 163.0], [86.644203, 12.0], [87.007599, 38.0], [89.023399, 625.0], [95.012802, 30.0], [95.575798, 14.0], [97.028397, 51.0], [99.007698, 34.0], [101.0233, 718.0], [103.038902, 65.0], [106.5093, 14.0], [108.040802, 14.0], [111.007599, 24.0], [113.0233, 393.0], [114.914398, 12.0], [115.039001, 45.0], [119.033997, 313.0], [125.023201, 18.0], [127.039299, 13.0], [129.018005, 21.0], [131.033798, 51.0], [139.708603, 12.0], [141.018097, 16.0], [143.033905, 126.0], [149.044296, 27.0], [153.507004, 12.0], [159.028793, 17.0], [161.044693, 140.0], [163.060196, 23.0], [175.954407, 14.0], [179.055298, 56.0], [197.441696, 15.0], [205.070694, 44.0], [219.007004, 25.0], [247.082001, 33.0], [303.501801, 25.0], [483.29541, 83.0], [605.55249, 14.0], [627.335571, 27.0], [643.018616, 14.0], [645.348328, 144.0], [791.406982, 757.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-O-((2Z)-3-(4-Hydroxy-3-methoxyphenyl)prop-2-enoyl)-.beta.-D-fructofuranosyl 6-O-acetyl-.alpha.-D-glucopyranoside (delta mass: 88.0166 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347557", "EXTRACTSCAN": "26018", "SCANS": "26018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005c-0900000000-cad725037d8467c46159"}, "peaks": [[71.012199, 47.0], [73.027802, 29.0], [83.012199, 29.0], [85.027901, 14.0], [87.007103, 36.0], [89.022598, 21.0], [97.027702, 11.0], [101.022797, 68.0], [107.0485, 20.0], [113.022797, 48.0], [117.032997, 19.0], [132.020294, 39.0], [133.027496, 15.0], [134.035797, 537.0], [137.022797, 21.0], [149.059402, 124.0], [151.038803, 25.0], [160.015305, 465.0], [175.038895, 999.0], [176.046097, 11.0], [178.026199, 58.0], [179.034103, 13.0], [179.069199, 11.0], [193.049698, 693.0], [217.048904, 10.0], [235.060104, 14.0], [247.059006, 11.0], [265.071686, 46.0], [285.040314, 11.0], [307.082214, 11.0], [319.081909, 19.0], [337.093292, 67.0], [341.110107, 20.0], [379.101013, 16.0], [383.122589, 13.0], [499.148407, 17.0], [517.161621, 17.0], [541.154175, 47.0], [559.166687, 193.0], [601.177124, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Glucosyliriflophenone (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347558", "EXTRACTSCAN": "26019", "SCANS": "26019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0191000000-4ca98f758a523c1ee5b0"}, "peaks": [[93.033203, 15.0], [96.958603, 20.0], [97.028297, 11.0], [117.033203, 17.0], [125.0233, 49.0], [149.023193, 11.0], [151.002594, 17.0], [161.023407, 16.0], [165.018494, 17.0], [167.033707, 38.0], [193.013504, 81.0], [201.055206, 14.0], [215.070908, 15.0], [223.024307, 21.0], [243.066299, 16.0], [245.045502, 100.0], [257.0448, 23.0], [259.060486, 11.0], [287.056, 999.0], [299.057312, 26.0], [309.037994, 20.0], [317.066406, 230.0], [389.086212, 13.0], [407.098785, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 175.8727 Da; putative annotation: N/A; putative formula: O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.924000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347559", "EXTRACTSCAN": "26020", "SCANS": "26020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2009000000-9a51fd780924706925d6"}, "peaks": [[96.960297, 347.0], [98.955902, 22.0], [396.193909, 251.0], [397.203796, 999.0], [397.330597, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 147.0682 Da; putative annotation: N/A; putative formula: C9H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:8348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347560", "EXTRACTSCAN": "26021", "SCANS": "26021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9410000000-09bbab2f38ef4a087cea"}, "peaks": [[53.960899, 71.0], [54.498299, 65.0], [59.013199, 778.0], [59.4254, 66.0], [61.648899, 74.0], [64.662697, 60.0], [68.783302, 69.0], [71.013199, 379.0], [72.5308, 79.0], [74.206802, 62.0], [74.248299, 68.0], [80.347702, 75.0], [83.049797, 376.0], [84.189697, 79.0], [85.029198, 97.0], [89.024002, 999.0], [101.0243, 305.0], [109.029602, 102.0], [113.024597, 166.0], [114.129898, 81.0], [119.034897, 202.0], [121.029602, 233.0], [127.693398, 76.0], [128.681793, 78.0], [132.3703, 85.0], [145.062103, 99.0], [147.045197, 112.0], [157.937805, 79.0], [164.071899, 123.0], [183.982498, 83.0], [205.086807, 490.0], [216.7733, 83.0], [302.670807, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 161.1677 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E6_NEG:scan:2552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347561", "EXTRACTSCAN": "26022", "SCANS": "26022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9816000000-d5af5cba2bfedb8ae818"}, "peaks": [[59.012501, 482.0], [70.195503, 94.0], [70.199402, 102.0], [71.012398, 294.0], [74.009697, 39.0], [83.813004, 44.0], [89.023003, 237.0], [101.023003, 129.0], [105.071198, 44.0], [113.023102, 79.0], [119.033203, 97.0], [129.101395, 47.0], [130.085907, 222.0], [143.033905, 54.0], [155.117706, 107.0], [161.044296, 54.0], [167.094498, 44.0], [179.054901, 84.0], [183.148499, 268.0], [227.139603, 76.0], [247.125702, 43.0], [268.974915, 45.0], [340.223694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 354.0653 Da; putative annotation: N/A; putative formula: C11H19N2O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_H1-H12_NEG:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347562", "EXTRACTSCAN": "26023", "SCANS": "26023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-8900000000-05dd4cc614c5bf2d26cc"}, "peaks": [[65.525101, 30.0], [78.9589, 140.0], [80.363899, 35.0], [84.666298, 32.0], [91.2304, 31.0], [94.0494, 29.0], [96.969002, 999.0], [99.056503, 31.0], [138.980194, 44.0], [143.045593, 280.0], [173.518005, 36.0], [173.525299, 67.0], [175.018295, 56.0], [177.033203, 865.0], [199.001694, 67.0], [212.522507, 35.0], [240.800797, 33.0], [259.022797, 76.0], [570.561218, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 32.0512 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002517:Neg_Valencia_Ac1_2_TP6i:scan:354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347563", "EXTRACTSCAN": "26024", "SCANS": "26024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0900000000-b21bc97fbdd7d1bd3f37"}, "peaks": [[57.975399, 25.0], [103.037903, 12.0], [123.053703, 11.0], [123.081398, 999.0], [123.103104, 18.0], [124.084396, 15.0], [125.0606, 71.0], [134.007004, 35.0], [135.010498, 103.0], [136.002808, 17.0], [166.981903, 721.0], [167.015503, 11.0], [167.071198, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ROSMARINIC ACID (delta mass: 588.0665 Da; putative annotation: N/A; putative formula: C22H20N8O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:5503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347564", "EXTRACTSCAN": "26025", "SCANS": "26025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-f88c8312a823b084f609"}, "peaks": [[72.991798, 61.0], [96.9589, 206.0], [123.044098, 20.0], [133.028397, 55.0], [135.044098, 158.0], [161.023499, 999.0], [162.027802, 14.0], [179.034302, 133.0], [197.044998, 218.0], [359.077209, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aesculin - 40.0 eV (delta mass: 146.0364 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run217:scan:1197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347565", "EXTRACTSCAN": "26026", "SCANS": "26026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-d1cfd41b6fe95133559c"}, "peaks": [[89.039299, 21.0], [105.034599, 47.0], [119.0504, 14.0], [133.029602, 125.0], [145.030197, 13.0], [149.024002, 12.0], [163.040497, 11.0], [176.011902, 15.0], [177.019394, 999.0], [339.071594, 53.0], [485.109314, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 289.0951 Da; putative annotation: N/A; putative formula: C15H15NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:27_st2a_1h:scan:3286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347566", "EXTRACTSCAN": "26027", "SCANS": "26027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-7920000000-32e4bbf405a3079623e0"}, "peaks": [[58.004902, 47.0], [59.012798, 999.0], [69.033501, 99.0], [71.012802, 585.0], [72.992104, 45.0], [73.028503, 24.0], [83.012703, 32.0], [85.028198, 91.0], [86.567902, 14.0], [87.007797, 43.0], [89.023499, 519.0], [95.012901, 45.0], [96.020599, 13.0], [97.028503, 121.0], [99.0075, 40.0], [101.023201, 261.0], [113.023102, 215.0], [116.0495, 907.0], [119.033997, 221.0], [128.049393, 88.0], [130.065201, 146.0], [131.034195, 30.0], [141.018204, 16.0], [142.064896, 76.0], [143.034195, 44.0], [146.059998, 21.0], [153.057495, 14.0], [154.065506, 33.0], [157.052704, 44.0], [158.059799, 296.0], [161.044495, 39.0], [170.060196, 53.0], [172.075607, 101.0], [175.126694, 15.0], [179.054993, 91.0], [182.060501, 37.0], [184.0755, 14.0], [186.054703, 72.0], [188.070404, 388.0], [200.070206, 57.0], [204.065506, 381.0], [208.075897, 27.0], [210.055801, 130.0], [216.065704, 23.0], [218.081497, 31.0], [226.087097, 76.0], [242.081894, 15.0], [246.076294, 56.0], [252.066406, 27.0], [394.55481, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dipalmitoleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 784.5814 Da; putative annotation: N/A; putative formula: C43H80N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1471.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW13_LINE_NEG:scan:5675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347567", "EXTRACTSCAN": "26028", "SCANS": "26028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090001000-42fdc9625d27dc6c7805"}, "peaks": [[78.959297, 13.0], [140.011307, 29.0], [196.037704, 18.0], [253.2173, 999.0], [254.220901, 111.0], [255.223999, 13.0], [281.248993, 10.0], [450.263397, 24.0], [686.475281, 134.0], [687.482178, 29.0], [688.483887, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 128.1306 Da; putative annotation: N/A; putative formula: C7H16N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:32:scan:4130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347568", "EXTRACTSCAN": "26029", "SCANS": "26029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0419000000-793173fc876bdb872525"}, "peaks": [[99.009598, 13.0], [99.082497, 12.0], [111.083, 45.0], [113.098701, 38.0], [123.082298, 21.0], [125.0979, 44.0], [127.113503, 15.0], [129.093002, 12.0], [141.092102, 40.0], [145.0867, 40.0], [155.106995, 12.0], [155.1436, 28.0], [157.085999, 101.0], [167.106094, 18.0], [171.101501, 107.0], [171.137695, 32.0], [183.137299, 24.0], [185.080002, 20.0], [185.116898, 18.0], [187.095993, 25.0], [197.116898, 16.0], [201.111496, 18.0], [203.091507, 33.0], [211.096603, 29.0], [211.132599, 11.0], [217.107605, 11.0], [229.107895, 79.0], [277.217194, 17.0], [283.227386, 12.0], [293.212189, 44.0], [295.226501, 32.0], [311.223389, 196.0], [313.239014, 999.0], [357.191193, 25.0], [357.227814, 69.0], [357.265594, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 583.4734 Da; putative annotation: N/A; putative formula: C34H66NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "762.529000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E5_NEG:scan:7231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347569", "EXTRACTSCAN": "26030", "SCANS": "26030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6200020900-260f362acc41730c4550"}, "peaks": [[54.700298, 12.0], [59.012501, 348.0], [61.788101, 15.0], [66.062698, 15.0], [71.012497, 190.0], [80.730598, 53.0], [85.028198, 31.0], [86.677399, 16.0], [89.023102, 177.0], [95.012398, 26.0], [96.142303, 14.0], [96.776299, 39.0], [96.782898, 28.0], [101.023102, 94.0], [113.022797, 66.0], [119.0336, 116.0], [143.033295, 26.0], [149.043503, 17.0], [161.044296, 16.0], [179.054901, 74.0], [198.512604, 13.0], [225.221802, 50.0], [255.366699, 15.0], [271.229797, 17.0], [546.488525, 229.0], [564.499512, 92.0], [624.206787, 19.0], [657.221619, 17.0], [726.420715, 23.0], [726.553284, 999.0], [726.686829, 19.0], [727.552979, 41.0], [762.526978, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 537.4402 Da; putative annotation: N/A; putative formula: C33H63NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:7484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347570", "EXTRACTSCAN": "26031", "SCANS": "26031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9210103000-779721ec8264adf875a7"}, "peaks": [[59.012501, 848.0], [60.2178, 45.0], [61.986801, 48.0], [69.078598, 234.0], [69.082901, 179.0], [71.012604, 432.0], [74.501099, 58.0], [78.957703, 51.0], [81.608299, 52.0], [85.028397, 56.0], [86.732803, 43.0], [89.023003, 262.0], [96.0541, 45.0], [96.777496, 149.0], [96.783501, 47.0], [98.108002, 48.0], [101.023003, 203.0], [113.022797, 96.0], [119.033501, 205.0], [169.158707, 53.0], [176.362396, 44.0], [179.054993, 65.0], [215.166306, 53.0], [286.713409, 48.0], [295.227814, 113.0], [299.16449, 101.0], [302.286987, 50.0], [452.413208, 56.0], [490.42569, 343.0], [508.433289, 116.0], [670.48999, 999.0], [716.393677, 95.0], [716.506775, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 43.087 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Al.pr._1-E,4_01_16860:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347571", "EXTRACTSCAN": "26032", "SCANS": "26032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2490000000-2d697d8450da507873e1"}, "peaks": [[49.8265, 36.0], [50.332699, 38.0], [53.3629, 54.0], [56.647701, 56.0], [58.525101, 49.0], [59.270199, 36.0], [60.638401, 69.0], [80.242302, 38.0], [93.500801, 49.0], [102.158302, 51.0], [116.101997, 38.0], [117.703003, 36.0], [141.850494, 51.0], [143.458694, 54.0], [154.921494, 65.0], [155.221893, 43.0], [157.647705, 60.0], [159.392105, 38.0], [162.500702, 42.0], [165.162994, 110.0], [180.059494, 42.0], [184.840195, 42.0], [197.154404, 63.0], [208.989105, 38.0], [209.153702, 999.0], [209.833206, 36.0], [210.049606, 98.0], [210.147797, 138.0], [217.775894, 72.0], [223.132004, 69.0], [235.856094, 65.0], [236.080307, 49.0], [252.110596, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 335.321 Da; putative annotation: N/A; putative formula: C22H41NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "676.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096938_n:scan:2283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347572", "EXTRACTSCAN": "26033", "SCANS": "26033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ka9-7922000000-153bab7d860ca3b6e305"}, "peaks": [[51.101898, 145.0], [59.012402, 795.0], [61.755402, 118.0], [71.012398, 407.0], [86.661797, 136.0], [89.023102, 999.0], [97.698799, 146.0], [101.023003, 722.0], [105.696297, 161.0], [112.9841, 273.0], [113.0233, 214.0], [115.038498, 192.0], [119.0336, 556.0], [125.095802, 363.0], [143.033997, 169.0], [157.549606, 148.0], [172.864105, 138.0], [187.096695, 241.0], [191.359604, 172.0], [224.759293, 158.0], [249.283401, 141.0], [260.210388, 166.0], [276.150909, 139.0], [281.285187, 172.0], [324.15451, 180.0], [352.318512, 172.0], [382.334412, 764.0], [676.425903, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 539.4564 Da; putative annotation: N/A; putative formula: C33H57N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "718.513000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097021_n:scan:2749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347573", "EXTRACTSCAN": "26034", "SCANS": "26034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9801200000-4bdce53288d94dba6722"}, "peaks": [[59.012402, 959.0], [71.012299, 609.0], [74.343597, 175.0], [74.925797, 167.0], [78.889999, 176.0], [89.023102, 999.0], [101.022903, 449.0], [104.989998, 200.0], [106.3769, 175.0], [107.3283, 206.0], [108.101196, 213.0], [112.984398, 202.0], [113.023102, 257.0], [119.033699, 541.0], [141.396194, 192.0], [148.033798, 219.0], [152.144196, 175.0], [179.055801, 197.0], [337.352112, 202.0], [396.245697, 212.0], [438.395996, 759.0], [466.718201, 208.0], [520.695679, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347574", "EXTRACTSCAN": "26035", "SCANS": "26035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000100-30f06a35cf31ac4d91cf"}, "peaks": [[63.111801, 23.0], [65.198097, 26.0], [69.378601, 32.0], [111.229797, 31.0], [116.936302, 32.0], [120.0784, 30.0], [121.098602, 30.0], [124.077202, 32.0], [178.0186, 32.0], [187.411194, 34.0], [198.333206, 33.0], [203.596893, 33.0], [205.550507, 30.0], [227.034393, 92.0], [243.262604, 38.0], [249.033203, 31.0], [255.029495, 238.0], [256.034607, 55.0], [284.032593, 999.0], [285.039398, 307.0], [307.02359, 60.0], [739.208984, 188.0], [740.20929, 92.0], [761.193481, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 124.0445 Da; putative annotation: N/A; putative formula: C7H9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:3593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347575", "EXTRACTSCAN": "26036", "SCANS": "26036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9510000000-0a09346e9d6705d0c67a"}, "peaks": [[51.024601, 37.0], [56.553799, 47.0], [59.012699, 999.0], [71.012604, 369.0], [72.007698, 60.0], [72.991699, 112.0], [74.023399, 76.0], [74.985802, 60.0], [74.9897, 911.0], [78.957603, 162.0], [85.028198, 143.0], [87.055199, 77.0], [88.0392, 236.0], [89.023102, 837.0], [91.797501, 102.0], [91.802902, 71.0], [96.007599, 62.0], [96.959, 72.0], [96.968201, 204.0], [99.0439, 111.0], [99.454803, 45.0], [101.0233, 345.0], [113.023102, 238.0], [114.008904, 47.0], [114.054802, 87.0], [116.070396, 122.0], [119.033997, 243.0], [119.049301, 242.0], [128.034805, 96.0], [130.086197, 131.0], [133.341599, 48.0], [135.043793, 50.0], [135.628006, 50.0], [136.990402, 631.0], [141.055206, 61.0], [161.132797, 196.0], [163.039093, 203.0], [164.070694, 48.0], [166.086594, 53.0], [178.026398, 66.0], [205.122604, 404.0], [224.692993, 56.0], [249.113098, 433.0], [322.19809, 57.0], [381.978699, 56.0], [408.767487, 64.0], [410.760498, 65.0], [465.272491, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 122.0744 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347576", "EXTRACTSCAN": "26037", "SCANS": "26037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-92672248daace51048bc"}, "peaks": [[67.019302, 18.0], [72.993401, 27.0], [83.014, 12.0], [85.0299, 223.0], [101.025002, 18.0], [111.0093, 999.0], [111.040604, 11.0], [129.020096, 51.0], [154.999298, 181.0], [173.009903, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Metoprolol acid (delta mass: 82.0033 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D3_NEG:scan:3239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347577", "EXTRACTSCAN": "26038", "SCANS": "26038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1890000000-4151229fae4a2161d6b7"}, "peaks": [[52.1068, 23.0], [58.2575, 24.0], [59.1521, 22.0], [62.278702, 21.0], [68.272003, 21.0], [76.136002, 20.0], [95.049202, 41.0], [98.442001, 21.0], [102.055099, 92.0], [106.041801, 353.0], [107.049599, 191.0], [108.5839, 18.0], [109.649597, 25.0], [114.091904, 23.0], [121.065201, 217.0], [123.044403, 36.0], [132.366104, 20.0], [135.644699, 24.0], [146.275696, 23.0], [173.020996, 131.0], [183.9077, 22.0], [184.058594, 31.0], [199.3526, 22.0], [219.630493, 23.0], [222.148895, 999.0], [241.906998, 20.0], [266.139313, 67.0], [285.588806, 26.0], [288.120087, 116.0], [348.141815, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 372.105 Da; putative annotation: Secologanoside; putative formula: C16H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347578", "EXTRACTSCAN": "26039", "SCANS": "26039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9512010000-347110c015e13818a645"}, "peaks": [[50.558201, 45.0], [51.142502, 50.0], [59.012501, 999.0], [68.996902, 135.0], [69.033203, 470.0], [71.012497, 565.0], [72.991898, 69.0], [73.028099, 94.0], [75.007103, 88.0], [78.957603, 67.0], [85.028099, 128.0], [89.023003, 405.0], [95.048897, 133.0], [101.023201, 277.0], [103.181, 50.0], [109.028099, 130.0], [113.022903, 143.0], [114.203796, 53.0], [115.919296, 112.0], [116.927101, 115.0], [119.033501, 156.0], [121.027901, 171.0], [121.064598, 89.0], [131.033203, 106.0], [135.028793, 133.0], [145.992706, 54.0], [149.0439, 77.0], [159.044006, 97.0], [161.044205, 64.0], [179.055298, 115.0], [209.044998, 90.0], [223.060593, 246.0], [241.050797, 71.0], [255.064896, 95.0], [313.104095, 54.0], [344.124115, 109.0], [359.149689, 830.0], [371.099213, 87.0], [403.126099, 54.0], [477.159485, 176.0], [521.149719, 577.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 319.1062 Da; putative annotation: N/A; putative formula: C9H17N7O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_31_st2a_FR_1h_5ul_ddms2:scan:3372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347579", "EXTRACTSCAN": "26040", "SCANS": "26040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05us-8930000000-e29280c01b8de7ec13d8"}, "peaks": [[58.004902, 28.0], [59.012798, 999.0], [69.033501, 138.0], [71.012802, 590.0], [73.028503, 47.0], [83.012802, 29.0], [83.136803, 27.0], [84.542297, 27.0], [85.028397, 69.0], [87.007599, 62.0], [89.0233, 515.0], [92.914398, 30.0], [95.012802, 32.0], [97.028297, 140.0], [99.007797, 41.0], [101.0233, 282.0], [113.0233, 213.0], [119.033897, 217.0], [131.036606, 801.0], [132.044296, 33.0], [141.018295, 82.0], [143.033798, 27.0], [144.044403, 75.0], [145.052307, 89.0], [146.060104, 739.0], [160.075699, 31.0], [171.830597, 29.0], [177.541901, 29.0], [179.055206, 51.0], [185.047104, 28.0], [187.062698, 42.0], [188.070694, 77.0], [202.086197, 55.0], [203.058304, 37.0], [216.065704, 30.0], [218.081604, 312.0], [222.055801, 31.0], [222.737, 38.0], [222.744598, 36.0], [230.082108, 29.0], [234.076599, 240.0], [240.065994, 68.0], [241.073502, 41.0], [248.091995, 44.0], [256.096893, 56.0], [276.087402, 34.0], [303.468994, 44.0], [371.312988, 28.0], [481.826813, 29.0], [497.506989, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methylglutarylcarnitine (delta mass: 289.153 Da; putative annotation: N/A; putative formula: C14H27NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347580", "EXTRACTSCAN": "26041", "SCANS": "26041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-a754b823c1607e4f3049"}, "peaks": [[51.792801, 13.0], [66.193703, 16.0], [72.132301, 15.0], [72.155998, 13.0], [84.910698, 17.0], [92.060799, 20.0], [92.065697, 36.0], [100.815102, 16.0], [101.060402, 84.0], [105.0839, 13.0], [116.180801, 15.0], [127.039902, 38.0], [134.901505, 15.0], [145.050705, 999.0], [152.339294, 17.0], [154.682999, 16.0], [159.067001, 26.0], [288.145599, 182.0], [343.741302, 16.0], [411.557495, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 71.0888 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_G11:scan:949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347581", "EXTRACTSCAN": "26042", "SCANS": "26042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9600000000-880218b447c90a943ba4"}, "peaks": [[51.767399, 77.0], [56.536701, 87.0], [56.850899, 91.0], [58.877499, 87.0], [59.0131, 458.0], [70.078201, 95.0], [71.013298, 497.0], [72.992401, 89.0], [73.028603, 98.0], [77.6819, 90.0], [89.024101, 999.0], [92.4562, 91.0], [101.024399, 245.0], [113.024597, 324.0], [117.495796, 101.0], [119.034798, 366.0], [122.223297, 111.0], [143.034897, 146.0], [153.019196, 149.0], [153.182007, 96.0], [164.139008, 95.0], [165.055603, 143.0], [178.094894, 100.0], [179.055695, 146.0], [205.014694, 149.0], [267.889313, 106.0], [360.601898, 105.0], [385.188507, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 226.1565 Da; putative annotation: N/A; putative formula: C13H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347582", "EXTRACTSCAN": "26043", "SCANS": "26043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9250010000-5b4eeee534fe7fff0d4e"}, "peaks": [[57.034599, 18.0], [59.013901, 999.0], [68.995796, 63.0], [69.034897, 12.0], [71.013901, 225.0], [73.029602, 162.0], [78.959198, 10.0], [81.034897, 20.0], [83.014, 41.0], [85.029602, 114.0], [87.008797, 10.0], [89.024498, 87.0], [95.014099, 15.0], [99.045403, 27.0], [99.925903, 10.0], [100.933899, 50.0], [101.024498, 94.0], [112.985901, 30.0], [113.024498, 59.0], [115.920898, 19.0], [116.928802, 18.0], [117.056198, 13.0], [119.035103, 31.0], [130.944794, 13.0], [135.066299, 82.0], [143.0354, 12.0], [161.025299, 11.0], [161.046097, 24.0], [177.076904, 20.0], [179.034698, 13.0], [179.056595, 24.0], [201.077896, 20.0], [205.072098, 11.0], [207.139099, 30.0], [209.082199, 19.0], [209.118301, 67.0], [225.149796, 99.0], [227.129196, 449.0], [269.140015, 38.0], [279.10849, 88.0], [287.149811, 37.0], [297.119293, 172.0], [339.13031, 22.0], [531.245178, 18.0], [549.255981, 89.0], [567.266479, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 519.5752 Da; putative annotation: N/A; putative formula: C36H73N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.631000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:8188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347583", "EXTRACTSCAN": "26044", "SCANS": "26044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-9413022000-4eb2f356d8c07ce38f64"}, "peaks": [[57.6078, 29.0], [59.009499, 26.0], [59.012501, 925.0], [69.585503, 58.0], [69.5896, 25.0], [70.028503, 68.0], [71.012497, 516.0], [72.044098, 43.0], [72.991699, 57.0], [73.028198, 45.0], [74.023499, 92.0], [75.007401, 286.0], [77.6278, 34.0], [78.957703, 194.0], [83.012398, 30.0], [85.028099, 104.0], [88.039299, 33.0], [89.023201, 317.0], [96.779099, 32.0], [100.0392, 119.0], [101.023201, 250.0], [113.023102, 189.0], [116.033897, 57.0], [118.0495, 234.0], [119.033501, 211.0], [130.049606, 134.0], [143.034103, 42.0], [152.994705, 50.0], [161.044098, 33.0], [179.055496, 86.0], [197.190704, 79.0], [225.185806, 33.0], [225.221298, 38.0], [243.196793, 29.0], [253.216705, 25.0], [255.233093, 47.0], [267.23291, 66.0], [268.228699, 27.0], [279.233307, 45.0], [280.236511, 71.0], [338.266907, 24.0], [374.242615, 33.0], [374.291199, 999.0], [375.294098, 33.0], [399.349487, 25.0], [518.458618, 452.0], [519.46167, 35.0], [536.468628, 198.0], [698.518616, 331.0], [698.63208, 600.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 266.0559 Da; putative annotation: N/A; putative formula: C12H16N2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081163:pool_51_MSMS2neg:scan:2125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347584", "EXTRACTSCAN": "26045", "SCANS": "26045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2209000000-5a5590288e44015baab6"}, "peaks": [[59.012798, 78.0], [59.013199, 145.0], [59.013699, 208.0], [59.014099, 187.0], [59.0145, 114.0], [59.0149, 46.0], [66.217796, 29.0], [66.221802, 32.0], [71.013298, 43.0], [71.013901, 52.0], [71.014397, 39.0], [73.028503, 53.0], [73.029099, 83.0], [73.029701, 85.0], [73.030296, 56.0], [83.012398, 28.0], [83.013199, 48.0], [83.013901, 59.0], [83.014603, 44.0], [101.021698, 57.0], [101.022598, 129.0], [101.023598, 207.0], [101.024597, 230.0], [101.025497, 158.0], [101.026497, 82.0], [161.041199, 33.0], [161.043106, 60.0], [161.044998, 84.0], [161.046997, 72.0], [161.048904, 43.0], [249.093704, 37.0], [249.097397, 52.0], [249.101105, 45.0], [249.104904, 27.0], [341.090515, 32.0], [383.070312, 31.0], [383.077393, 95.0], [383.084503, 328.0], [383.091614, 657.0], [383.098694, 999.0], [383.105804, 966.0], [383.112915, 614.0], [383.120087, 287.0], [383.127197, 81.0], [383.134308, 27.0], [384.089294, 40.0], [384.096497, 75.0], [384.103607, 107.0], [384.110687, 94.0], [384.117889, 57.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"Arbutin, 98+% CollisionEnergy:205060\"\" (delta mass: 272.0891 Da; putative annotation: N/A; putative formula: C6H17N4O6P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RZM_BESC-904-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run610:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347585", "EXTRACTSCAN": "26046", "SCANS": "26046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-9042e0bf4407b0bf726e"}, "peaks": [[71.013199, 93.0], [73.0289, 16.0], [85.029099, 60.0], [95.013802, 37.0], [99.008499, 16.0], [101.024399, 41.0], [108.021698, 999.0], [109.029701, 37.0], [113.0243, 42.0], [121.029404, 14.0], [123.008698, 33.0], [133.029404, 15.0], [143.035004, 12.0], [151.039993, 33.0], [159.029495, 19.0], [161.045593, 200.0], [163.040298, 14.0], [271.082306, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 384.2518 Da; putative annotation: N/A; putative formula: C22H40OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:7442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347586", "EXTRACTSCAN": "26047", "SCANS": "26047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-9500020000-d8c0fabf2f26f925db77"}, "peaks": [[55.017502, 19.0], [57.0331, 89.0], [58.004299, 22.0], [59.012402, 111.0], [62.1436, 34.0], [68.996696, 17.0], [69.0326, 18.0], [70.140503, 15.0], [71.012299, 517.0], [72.9916, 95.0], [73.028, 76.0], [75.007202, 582.0], [83.012299, 59.0], [85.028, 738.0], [86.287598, 16.0], [87.007202, 167.0], [89.023003, 64.0], [92.106201, 31.0], [92.112198, 45.0], [95.012497, 106.0], [95.9673, 15.0], [96.9589, 27.0], [99.007301, 274.0], [101.023003, 167.0], [103.002502, 37.0], [111.007401, 149.0], [113.023102, 999.0], [113.031303, 30.0], [115.002296, 68.0], [117.017998, 41.0], [125.023003, 17.0], [129.017807, 76.0], [141.018494, 19.0], [146.678894, 19.0], [157.013397, 36.0], [159.029205, 39.0], [159.237396, 14.0], [161.044907, 75.0], [167.369202, 14.0], [175.024094, 126.0], [178.084, 15.0], [195.069504, 55.0], [335.061401, 70.0], [436.765686, 21.0], [479.196594, 35.0], [499.249115, 16.0], [502.15329, 17.0], [541.263916, 23.0], [559.276978, 868.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU092752 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 111.9772 Da; putative annotation: N/A; putative formula: C8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE45:scan:4042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347587", "EXTRACTSCAN": "26048", "SCANS": "26048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5910000000-b9db338c76ec67d8baab"}, "peaks": [[51.230301, 24.0], [59.7733, 21.0], [64.871498, 22.0], [68.934502, 26.0], [83.049896, 103.0], [92.050499, 478.0], [98.744698, 25.0], [99.785797, 25.0], [109.025101, 51.0], [109.029404, 999.0], [127.6754, 27.0], [136.798096, 20.0], [156.081894, 29.0], [158.060806, 46.0], [176.992096, 23.0], [202.087402, 114.0], [224.873901, 25.0], [308.081909, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 106.0776 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347588", "EXTRACTSCAN": "26049", "SCANS": "26049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-6910000000-e46f1fc29d6e9ebc1cb1"}, "peaks": [[55.993801, 69.0], [57.5144, 79.0], [59.012501, 497.0], [60.548199, 67.0], [64.015999, 75.0], [65.516197, 66.0], [66.447998, 75.0], [71.012497, 699.0], [73.028, 170.0], [74.023399, 79.0], [85.027901, 219.0], [85.038696, 84.0], [89.023003, 742.0], [91.274101, 91.0], [91.800003, 177.0], [96.968201, 149.0], [99.007004, 85.0], [101.022903, 379.0], [102.284599, 90.0], [105.078697, 67.0], [109.027496, 86.0], [113.022797, 225.0], [116.070099, 97.0], [119.0336, 235.0], [123.043503, 556.0], [137.0233, 268.0], [139.075195, 140.0], [151.074997, 304.0], [152.0103, 134.0], [153.054504, 999.0], [161.044601, 138.0], [163.075302, 539.0], [167.034698, 138.0], [168.078796, 144.0], [179.106705, 220.0], [181.882507, 108.0], [203.106598, 165.0], [221.117294, 587.0], [224.429398, 87.0], [239.129196, 94.0], [337.154602, 78.0], [343.896698, 84.0], [372.723907, 80.0], [409.046204, 93.0], [409.260315, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 210.1256 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:10714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347589", "EXTRACTSCAN": "26050", "SCANS": "26050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-0970000000-01d861af4d4b3d8a668e"}, "peaks": [[71.013199, 16.0], [101.0242, 16.0], [113.024399, 29.0], [123.008797, 52.0], [124.016602, 12.0], [125.024399, 216.0], [126.028, 14.0], [151.003601, 44.0], [165.128601, 38.0], [166.998398, 13.0], [168.006302, 66.0], [169.014297, 999.0], [170.0177, 64.0], [183.138794, 56.0], [193.014206, 21.0], [197.154694, 11.0], [207.030106, 11.0], [209.118607, 12.0], [211.024902, 517.0], [211.035294, 12.0], [212.028198, 48.0], [221.044998, 13.0], [223.024994, 11.0], [227.128998, 79.0], [228.132294, 13.0], [241.035599, 41.0], [271.04599, 587.0], [272.049286, 62.0], [295.04541, 38.0], [313.05661, 134.0], [465.067688, 49.0], [466.071198, 12.0], [541.191711, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 171.0888 Da; putative annotation: N/A; putative formula: C8H13NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegc:scan:1488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347590", "EXTRACTSCAN": "26051", "SCANS": "26051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0900000000-5ddbf98b6af99ef36342"}, "peaks": [[92.050499, 30.0], [107.037697, 44.0], [108.045502, 338.0], [109.048698, 24.0], [110.061203, 51.0], [120.045403, 44.0], [121.053299, 103.0], [122.024696, 46.0], [122.061203, 999.0], [123.0644, 88.0], [135.032593, 63.0], [136.040405, 30.0], [138.056107, 334.0], [139.027496, 24.0], [139.059296, 18.0], [148.040604, 18.0], [150.056107, 678.0], [151.059296, 60.0], [153.043106, 115.0], [166.050995, 149.0], [167.054703, 16.0], [168.066696, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 223.0993 Da; putative annotation: N/A; putative formula: C7H17N3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_B1:scan:772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347591", "EXTRACTSCAN": "26052", "SCANS": "26052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9402000000-ac9d49ac2ccfaa9f64ef"}, "peaks": [[55.086601, 76.0], [59.013199, 735.0], [65.045601, 69.0], [71.013397, 437.0], [75.858597, 66.0], [81.502197, 94.0], [86.992599, 70.0], [88.538498, 80.0], [89.0242, 999.0], [89.5383, 80.0], [101.024498, 401.0], [105.881302, 90.0], [113.024597, 239.0], [117.082802, 89.0], [119.035301, 303.0], [153.018204, 109.0], [215.071503, 161.0], [296.105408, 106.0], [311.1297, 424.0], [322.72821, 92.0], [341.104797, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 309.1076 Da; putative annotation: N/A; putative formula: C13H27NO-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347592", "EXTRACTSCAN": "26053", "SCANS": "26053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-05ebb5dfc99cbacbb9d7"}, "peaks": [[78.959099, 999.0], [87.008797, 98.0], [91.8638, 11.0], [96.969597, 196.0], [98.060997, 31.0], [107.036301, 12.0], [134.047195, 159.0], [150.980194, 11.0], [346.056488, 111.0], [543.948425, 10.0], [604.763184, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 153.4439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:5783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347593", "EXTRACTSCAN": "26054", "SCANS": "26054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9500000000-41d6143ed9eb3a26e242"}, "peaks": [[57.033199, 35.0], [59.012501, 992.0], [60.0158, 20.0], [61.987, 23.0], [71.012398, 544.0], [72.015701, 20.0], [72.991699, 64.0], [73.028198, 32.0], [75.007301, 156.0], [79.956001, 19.0], [82.028397, 31.0], [83.012398, 41.0], [85.028099, 135.0], [87.007301, 109.0], [89.022903, 999.0], [90.026497, 35.0], [95.012497, 34.0], [99.007401, 41.0], [99.924301, 27.0], [101.023102, 325.0], [113.023003, 309.0], [113.995003, 52.0], [114.025902, 21.0], [117.017799, 20.0], [119.0336, 280.0], [126.0187, 27.0], [129.018402, 26.0], [131.033798, 40.0], [132.0289, 19.0], [135.019104, 18.0], [135.028702, 265.0], [136.031799, 21.0], [143.033798, 37.0], [149.044296, 99.0], [160.039398, 29.0], [161.044296, 34.0], [165.039703, 79.0], [174.015793, 72.0], [179.054901, 104.0], [214.913193, 22.0], [216.987701, 23.0], [232.922897, 25.0], [240.989197, 19.0], [252.988907, 22.0], [254.906097, 139.0], [255.906403, 24.0], [256.90451, 20.0], [261.061707, 43.0], [314.873199, 39.0], [321.081909, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 639.5811 Da; putative annotation: N/A; putative formula: C40H73N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "818.637000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:13243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347594", "EXTRACTSCAN": "26055", "SCANS": "26055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9210000400-0ee6d77ad49ca512c9c9"}, "peaks": [[58.9729, 109.0], [59.012501, 606.0], [71.012398, 492.0], [82.263702, 106.0], [89.023003, 225.0], [96.7808, 415.0], [99.082001, 103.0], [101.022903, 132.0], [113.022903, 138.0], [177.429398, 139.0], [179.054901, 135.0], [185.070801, 111.0], [201.893005, 124.0], [272.423004, 113.0], [281.285004, 121.0], [307.562714, 109.0], [592.567078, 189.0], [772.63208, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 386.1937 Da; putative annotation: N/A; putative formula: C19H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:7616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347595", "EXTRACTSCAN": "26056", "SCANS": "26056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-8a9f3501915945eba7a8"}, "peaks": [[93.034203, 38.0], [111.044998, 18.0], [119.050102, 30.0], [125.0242, 13.0], [137.0242, 30.0], [155.034897, 43.0], [163.039993, 160.0], [164.043396, 17.0], [169.014099, 20.0], [173.045395, 999.0], [174.048706, 68.0], [191.056107, 56.0], [337.093109, 129.0], [338.09671, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 686.3146 Da; putative annotation: N/A; putative formula: C39H50N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run233:scan:3237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347596", "EXTRACTSCAN": "26057", "SCANS": "26057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5109000000-01cb04afb36c36ba025e"}, "peaks": [[58.005402, 11.0], [59.013199, 399.0], [71.013397, 101.0], [72.9925, 25.0], [85.029198, 30.0], [89.0242, 74.0], [101.024498, 63.0], [113.024498, 36.0], [119.035004, 25.0], [163.1129, 28.0], [207.103195, 22.0], [387.166199, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 320.1217 Da; putative annotation: N/A; putative formula: C12H20N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T2-3-E066_IR002__275:scan:4548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347597", "EXTRACTSCAN": "26058", "SCANS": "26058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5900000000-6e4ebf6705673d52d31c"}, "peaks": [[51.995201, 19.0], [55.295399, 16.0], [55.554001, 24.0], [55.769199, 17.0], [58.028198, 173.0], [59.012199, 427.0], [70.064301, 26.0], [71.0121, 270.0], [85.027702, 35.0], [89.022697, 221.0], [90.724998, 24.0], [95.908501, 23.0], [101.022903, 264.0], [108.976303, 26.0], [113.023102, 96.0], [113.070503, 159.0], [114.054298, 206.0], [120.611, 26.0], [131.033401, 119.0], [141.015793, 207.0], [149.044098, 35.0], [157.060593, 999.0], [191.055603, 25.0], [207.450897, 27.0], [210.351196, 25.0], [246.794495, 25.0], [337.157715, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 714.9814 Da; putative annotation: N/A; putative formula: C22H17N7O13S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "894.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:4172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347598", "EXTRACTSCAN": "26059", "SCANS": "26059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9611100000-02ed5eb0a1b3014225d4"}, "peaks": [[53.6945, 49.0], [59.013199, 999.0], [61.987499, 132.0], [62.791901, 53.0], [71.013, 653.0], [77.203499, 50.0], [89.024002, 856.0], [90.999702, 126.0], [100.960899, 371.0], [101.0243, 482.0], [101.060898, 457.0], [112.985901, 103.0], [113.024696, 151.0], [119.034897, 285.0], [148.040497, 73.0], [179.055496, 195.0], [255.230698, 64.0], [281.939392, 371.0], [302.661407, 59.0], [315.943787, 77.0], [337.348694, 280.0], [438.397186, 473.0], [443.121185, 63.0], [543.963684, 125.0], [805.988098, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 206.0953 Da; putative annotation: Olivetolcarboxylic acid; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_14_st2a_FR_0h_5ul_ddms2:scan:3405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347599", "EXTRACTSCAN": "26060", "SCANS": "26060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5910000000-7e8384298b4d502ed8fb"}, "peaks": [[56.6675, 52.0], [58.645699, 49.0], [59.012798, 465.0], [64.089302, 55.0], [64.312599, 51.0], [64.314102, 48.0], [67.222801, 51.0], [68.580597, 64.0], [70.571198, 48.0], [71.012901, 313.0], [71.525803, 50.0], [73.4189, 48.0], [81.477898, 48.0], [85.028503, 60.0], [89.023499, 165.0], [89.025597, 53.0], [93.7314, 51.0], [101.023399, 117.0], [102.8246, 56.0], [107.136398, 60.0], [109.566902, 55.0], [113.023499, 127.0], [113.881203, 58.0], [119.033798, 58.0], [135.117203, 237.0], [149.023697, 110.0], [156.132294, 61.0], [159.117294, 63.0], [161.096497, 261.0], [164.047501, 75.0], [168.701004, 65.0], [170.055801, 60.0], [179.1073, 999.0], [184.545593, 53.0], [190.098099, 57.0], [203.019302, 76.0], [219.982803, 82.0], [223.097107, 106.0], [284.297699, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 116.047 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347600", "EXTRACTSCAN": "26061", "SCANS": "26061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00s2-9640000000-2aa35670f60ad1019983"}, "peaks": [[59.0131, 447.0], [69.878998, 86.0], [71.013298, 855.0], [72.9925, 95.0], [85.028999, 182.0], [87.008202, 94.0], [89.024101, 584.0], [99.008797, 90.0], [99.795799, 91.0], [101.024498, 195.0], [113.024498, 170.0], [115.003799, 450.0], [119.034798, 226.0], [133.014603, 549.0], [179.055801, 144.0], [192.766998, 98.0], [207.575699, 97.0], [232.954498, 93.0], [290.292999, 88.0], [295.102905, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 249.1219 Da; putative annotation: N/A; putative formula: C11H23NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_7_HILICneg:scan:12732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347601", "EXTRACTSCAN": "26062", "SCANS": "26062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9400600000-76b84b0dd531b2b08a1c"}, "peaks": [[45.799099, 57.0], [59.014, 954.0], [60.930401, 27.0], [70.030296, 31.0], [71.014, 72.0], [73.029297, 43.0], [85.029503, 94.0], [89.024696, 184.0], [91.0401, 39.0], [101.024597, 121.0], [103.040199, 160.0], [110.061501, 24.0], [114.056396, 45.0], [119.0355, 70.0], [126.056198, 169.0], [145.051804, 32.0], [151.206696, 26.0], [163.061905, 99.0], [167.782593, 28.0], [266.125214, 67.0], [412.182709, 999.0], [412.249603, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 223.9439 Da; putative annotation: N/A; putative formula: C5H4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS951:KV-013:scan:1113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347602", "EXTRACTSCAN": "26063", "SCANS": "26063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9510000000-643768d7b94998a48701"}, "peaks": [[58.029701, 18.0], [59.013699, 232.0], [61.9883, 999.0], [71.013901, 183.0], [72.017303, 33.0], [72.993103, 47.0], [75.008797, 50.0], [82.954201, 17.0], [85.029503, 17.0], [87.008797, 32.0], [89.024399, 289.0], [90.027702, 58.0], [101.024399, 134.0], [102.027802, 38.0], [113.024399, 89.0], [114.027702, 38.0], [115.076401, 23.0], [119.016998, 16.0], [119.035004, 121.0], [120.0383, 35.0], [129.092102, 23.0], [131.035004, 15.0], [141.128601, 18.0], [143.035004, 17.0], [143.107803, 63.0], [145.087006, 16.0], [155.107803, 36.0], [156.102997, 37.0], [157.123398, 52.0], [161.045593, 20.0], [169.123398, 20.0], [170.118698, 102.0], [171.139206, 22.0], [173.118393, 60.0], [179.056305, 54.0], [180.059601, 31.0], [182.118698, 30.0], [184.134293, 36.0], [186.113602, 70.0], [198.149994, 20.0], [200.129303, 115.0], [214.145004, 63.0], [216.124207, 27.0], [228.160599, 24.0], [294.243988, 19.0], [328.249695, 25.0], [330.265503, 22.0], [342.11261, 48.0], [401.306793, 19.0], [402.309998, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 40.031 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A5M_Neg_MS2_rep1:scan:487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347603", "EXTRACTSCAN": "26064", "SCANS": "26064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-8950000000-8bc87aa345474841a7b4"}, "peaks": [[57.0341, 70.0], [58.029202, 51.0], [59.013401, 132.0], [64.8386, 45.0], [68.995201, 65.0], [69.034103, 49.0], [71.013397, 127.0], [72.992599, 82.0], [73.028999, 58.0], [75.008102, 57.0], [79.956703, 47.0], [80.9645, 132.0], [83.0494, 51.0], [85.0289, 87.0], [87.005501, 70.0], [87.008003, 999.0], [97.0289, 60.0], [109.028801, 57.0], [111.007797, 63.0], [111.044403, 56.0], [112.985001, 87.0], [113.023804, 61.0], [121.0289, 136.0], [123.044502, 59.0], [125.024002, 51.0], [129.019104, 57.0], [134.893906, 289.0], [134.899307, 48.0], [146.414398, 68.0], [146.421799, 124.0], [146.430206, 191.0], [146.439499, 183.0], [146.4478, 125.0], [146.455902, 64.0], [154.507904, 50.0], [176.8582, 55.0], [178.271698, 135.0], [178.280899, 71.0], [188.997894, 106.0], [189.033798, 61.0], [189.090805, 49.0], [190.085693, 49.0], [233.023605, 46.0], [233.091995, 89.0], [233.116699, 73.0], [241.791702, 167.0], [245.065094, 217.0], [277.013, 55.0], [277.091187, 659.0], [277.118195, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 344.0294 Da; putative annotation: N/A; putative formula: C16H4N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347604", "EXTRACTSCAN": "26065", "SCANS": "26065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9101000000-2c2c0966976f91df6590"}, "peaks": [[57.403599, 10.0], [78.959, 999.0], [96.969704, 198.0], [117.701698, 13.0], [118.634903, 15.0], [134.047195, 154.0], [150.980194, 19.0], [171.007004, 14.0], [231.729004, 19.0], [263.1586, 17.0], [272.18219, 18.0], [346.055786, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cnidioside B (delta mass: 398.138 Da; putative annotation: N/A; putative formula: C23H18N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8492:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347605", "EXTRACTSCAN": "26066", "SCANS": "26066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0291000000-bf7152ccabb99a337574"}, "peaks": [[176.048401, 263.0], [191.072495, 93.0], [202.026199, 12.0], [217.051895, 30.0], [220.035599, 52.0], [235.061905, 999.0], [236.066101, 22.0], [397.114105, 189.0], [398.117798, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00586 Quercitrin (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:9523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347606", "EXTRACTSCAN": "26067", "SCANS": "26067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0119100000-e65460c2807e78a83e1c"}, "peaks": [[59.0131, 12.0], [95.013397, 10.0], [107.013702, 12.0], [113.024399, 15.0], [121.029297, 10.0], [151.003494, 95.0], [163.003403, 11.0], [169.013901, 17.0], [178.998398, 55.0], [243.029999, 19.0], [255.029907, 77.0], [256.033386, 10.0], [271.024597, 160.0], [272.0289, 29.0], [300.027405, 999.0], [301.034393, 489.0], [302.038788, 69.0], [315.050995, 87.0], [316.054291, 22.0], [447.092804, 78.0], [491.082611, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-L-Glutamyl-L-alanine (delta mass: 28.0317 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347607", "EXTRACTSCAN": "26068", "SCANS": "26068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0920000000-011a12e1f472e13dce30"}, "peaks": [[53.0639, 16.0], [53.983799, 15.0], [55.663898, 14.0], [57.799702, 15.0], [71.012001, 17.0], [80.022102, 14.0], [85.028297, 18.0], [92.662598, 17.0], [108.170998, 16.0], [113.022903, 24.0], [116.070602, 618.0], [128.024597, 29.0], [128.034195, 999.0], [128.041794, 21.0], [129.102402, 18.0], [130.086502, 24.0], [130.982697, 32.0], [133.432098, 17.0], [149.712997, 16.0], [158.978104, 28.0], [165.104202, 22.0], [180.502106, 19.0], [183.113098, 107.0], [209.093597, 121.0], [216.968597, 171.0], [217.0737, 75.0], [227.103699, 110.0], [240.802505, 17.0], [244.129303, 25.0], [245.068405, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 568.3616 Da; putative annotation: N/A; putative formula: C32H56O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347608", "EXTRACTSCAN": "26069", "SCANS": "26069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9300000200-9b259b1b922ecc32477a"}, "peaks": [[55.972801, 140.0], [57.499599, 138.0], [57.669399, 146.0], [59.013, 898.0], [66.241203, 143.0], [71.012901, 425.0], [71.104401, 139.0], [85.029099, 254.0], [89.023903, 394.0], [90.567497, 164.0], [94.352402, 174.0], [101.0243, 260.0], [102.005302, 149.0], [113.024002, 172.0], [115.884598, 142.0], [119.035103, 205.0], [151.458893, 165.0], [179.055603, 196.0], [727.409912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 248.1078 Da; putative annotation: N/A; putative formula: C13H17N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347609", "EXTRACTSCAN": "26070", "SCANS": "26070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0839220000-65414c07a37c090d5efb"}, "peaks": [[63.2966, 60.0], [96.007103, 70.0], [100.933998, 89.0], [116.929001, 999.0], [189.828506, 66.0], [209.048004, 135.0], [245.810806, 56.0], [265.110504, 113.0], [286.888214, 95.0], [291.119507, 84.0], [307.120392, 495.0], [319.120911, 169.0], [337.133087, 302.0], [349.130798, 120.0], [367.141113, 93.0], [409.149902, 107.0], [439.161407, 90.0], [469.172089, 75.0], [503.061401, 69.0], [503.146301, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 304.0397 Da; putative annotation: N/A; putative formula: C9H13N4O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347610", "EXTRACTSCAN": "26071", "SCANS": "26071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-3d57884a865c5be0ee5f"}, "peaks": [[117.788696, 12.0], [128.270294, 10.0], [159.0495, 12.0], [194.051804, 13.0], [195.051605, 12.0], [202.025604, 999.0], [203.029297, 192.0], [204.027802, 21.0], [213.053802, 112.0], [217.0858, 14.0], [222.133194, 10.0], [225.004501, 10.0], [225.051895, 12.0], [227.032303, 13.0], [230.088699, 12.0], [236.040497, 10.0], [244.1465, 10.0], [247.073196, 11.0], [259.0914, 11.0], [267.007599, 12.0], [281.038696, 16.0], [286.008514, 48.0], [286.125305, 12.0], [287.015991, 36.0], [311.085785, 13.0], [317.04361, 11.0], [318.266815, 10.0], [329.012512, 12.0], [341.093689, 12.0], [345.023987, 10.0], [370.158813, 12.0], [467.122803, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-2-carboxylic acid (delta mass: 127.0672 Da; putative annotation: N/A; putative formula: C5H10N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:35_b2t3_Pbt:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347611", "EXTRACTSCAN": "26072", "SCANS": "26072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-e13fd2e1bd6b216c34ee"}, "peaks": [[59.250099, 23.0], [64.2845, 27.0], [69.132797, 23.0], [116.016998, 120.0], [116.070801, 999.0], [126.055298, 72.0], [134.972794, 27.0], [136.200897, 24.0], [140.379196, 29.0], [151.087204, 27.0], [160.043198, 169.0], [207.113495, 30.0], [243.124695, 35.0], [287.1073, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:3156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347612", "EXTRACTSCAN": "26073", "SCANS": "26073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2910000000-ecec9d0b14e70f0707e6"}, "peaks": [[51.360901, 13.0], [54.161098, 15.0], [56.920101, 13.0], [57.033298, 31.0], [59.012402, 62.0], [71.012398, 46.0], [74.305801, 16.0], [79.955704, 19.0], [85.028099, 89.0], [95.012299, 36.0], [97.028198, 18.0], [99.007103, 27.0], [101.3358, 16.0], [111.0438, 60.0], [113.023102, 74.0], [134.036102, 19.0], [135.0439, 293.0], [153.055298, 21.0], [160.841202, 50.0], [175.111404, 19.0], [178.025604, 20.0], [179.018097, 40.0], [179.034103, 999.0], [179.070007, 62.0], [186.068497, 34.0], [198.068405, 20.0], [214.062897, 24.0], [226.062897, 58.0], [242.058304, 30.0], [257.081787, 64.0], [275.092499, 29.0], [355.0578, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 105.9789 Da; putative annotation: N/A; putative formula: C4H-2N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347613", "EXTRACTSCAN": "26074", "SCANS": "26074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001c-4920000000-62403daedec3fb29bba8"}, "peaks": [[51.301399, 38.0], [51.810101, 42.0], [60.035198, 48.0], [70.791397, 112.0], [71.012398, 71.0], [79.955902, 66.0], [80.963898, 387.0], [83.012398, 38.0], [83.048798, 127.0], [90.033798, 39.0], [93.069901, 82.0], [95.012299, 59.0], [97.028198, 48.0], [97.064598, 43.0], [99.392197, 41.0], [107.049004, 79.0], [109.028297, 50.0], [109.064102, 52.0], [110.023399, 78.0], [111.043701, 154.0], [111.079903, 162.0], [122.035896, 187.0], [122.974098, 112.0], [125.059196, 223.0], [127.0504, 101.0], [137.059601, 999.0], [139.038406, 42.0], [152.984497, 111.0], [182.995499, 135.0], [195.5215, 61.0], [199.024002, 59.0], [206.996002, 47.0], [231.898605, 44.0], [243.017197, 330.0], [243.050003, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Apigenin 7-glucuronide (delta mass: 544.0615 Da; putative annotation: N/A; putative formula: C24H12N6O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:3543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347614", "EXTRACTSCAN": "26075", "SCANS": "26075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2390000000-b9ae3e2c529c8fd70ea3"}, "peaks": [[71.012604, 28.0], [75.0075, 24.0], [85.028297, 114.0], [87.0075, 12.0], [95.012604, 34.0], [96.9589, 46.0], [96.968399, 23.0], [99.007599, 40.0], [103.002502, 25.0], [113.0233, 265.0], [115.002602, 12.0], [117.018303, 20.0], [129.018295, 13.0], [175.024002, 78.0], [269.045685, 999.0], [270.049103, 24.0], [445.078003, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Catechin 7-apioside (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096877_n:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347615", "EXTRACTSCAN": "26076", "SCANS": "26076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2391000000-278ecf9f84d63677a712"}, "peaks": [[52.458599, 25.0], [57.463001, 25.0], [67.797798, 29.0], [69.701698, 26.0], [73.055199, 27.0], [74.182297, 28.0], [75.076103, 25.0], [76.1222, 24.0], [78.079498, 28.0], [84.9832, 24.0], [92.8041, 28.0], [125.023003, 73.0], [136.981293, 28.0], [137.023193, 228.0], [139.061493, 33.0], [151.0392, 49.0], [179.033997, 40.0], [203.070908, 47.0], [216.943802, 40.0], [220.777206, 30.0], [245.082596, 114.0], [289.071808, 999.0], [311.053009, 270.0], [421.115387, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 56.0266 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347616", "EXTRACTSCAN": "26077", "SCANS": "26077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9000000000-dff5fb7eca1c67dd6ab5"}, "peaks": [[57.033798, 29.0], [59.012901, 58.0], [71.012703, 40.0], [73.028099, 53.0], [75.008003, 28.0], [81.034302, 17.0], [85.028099, 47.0], [87.0075, 999.0], [87.019699, 32.0], [113.022499, 17.0], [115.039001, 17.0], [129.017899, 38.0], [172.459305, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 273.0852 Da; putative annotation: N/A; putative formula: C14H16N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:1653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347617", "EXTRACTSCAN": "26078", "SCANS": "26078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-7921100000-3d19bd164b0952ebaa49"}, "peaks": [[59.012501, 999.0], [71.012604, 568.0], [81.537598, 102.0], [85.028198, 216.0], [89.023102, 408.0], [96.007896, 100.0], [96.6353, 105.0], [101.023201, 307.0], [105.736603, 93.0], [108.044701, 126.0], [112.039299, 174.0], [113.022903, 208.0], [113.872597, 105.0], [127.161301, 110.0], [134.023804, 164.0], [136.039398, 326.0], [139.026306, 150.0], [154.049896, 127.0], [162.018494, 230.0], [179.054398, 152.0], [194.045197, 459.0], [195.052597, 239.0], [210.076706, 385.0], [248.906799, 109.0], [252.088501, 214.0], [358.117188, 112.0], [372.129303, 253.0], [390.140198, 217.0], [452.141998, 490.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 236.2146 Da; putative annotation: N/A; putative formula: C16H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegf:scan:815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347618", "EXTRACTSCAN": "26079", "SCANS": "26079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9110000000-50e5c71c0112f8003d48"}, "peaks": [[62.963902, 33.0], [78.959099, 999.0], [96.969902, 18.0], [122.001602, 70.0], [140.012299, 118.0], [152.996399, 12.0], [196.038605, 18.0], [253.218094, 107.0], [254.222107, 17.0], [255.233994, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methylglutarylcarnitine (delta mass: 311.1238 Da; putative annotation: N/A; putative formula: C13H21N5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347619", "EXTRACTSCAN": "26080", "SCANS": "26080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-c31c2d043e45042fd134"}, "peaks": [[83.0504, 12.0], [101.060799, 125.0], [127.039902, 64.0], [145.050598, 999.0], [159.066406, 29.0], [288.145599, 128.0], [310.116394, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 101.0478 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347620", "EXTRACTSCAN": "26081", "SCANS": "26081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1910000000-accb88187679cc7ff30b"}, "peaks": [[81.033699, 54.0], [93.0345, 144.0], [93.045601, 115.0], [96.048698, 234.0], [97.024399, 39.0], [106.067001, 20.0], [108.0186, 83.0], [110.022003, 63.0], [111.012398, 147.0], [121.029099, 219.0], [122.0289, 165.0], [122.062798, 66.0], [124.020103, 44.0], [138.056595, 257.0], [139.045395, 141.0], [139.088303, 94.0], [147.045593, 97.0], [153.044296, 98.0], [167.041199, 103.0], [167.083206, 999.0], [195.927505, 84.0], [211.072403, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 130.9454 Da; putative annotation: N/A; putative formula: C3H2NO-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.970000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_MOCK_0HRS_C_LIPID_058_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347621", "EXTRACTSCAN": "26082", "SCANS": "26082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-907705118253c9142bd9"}, "peaks": [[59.168598, 43.0], [99.068199, 15.0], [110.0233, 80.0], [114.061203, 19.0], [115.172302, 14.0], [117.095299, 23.0], [121.110901, 12.0], [138.035797, 18.0], [140.094498, 20.0], [144.936493, 58.0], [147.053894, 23.0], [151.151993, 23.0], [153.121796, 43.0], [154.0625, 43.0], [155.104294, 35.0], [156.115204, 60.0], [157.163101, 12.0], [159.0858, 87.0], [159.871994, 13.0], [165.161499, 66.0], [166.071106, 26.0], [167.191696, 40.0], [168.101593, 75.0], [170.130203, 26.0], [172.439407, 31.0], [173.120697, 90.0], [173.937393, 21.0], [177.100204, 34.0], [179.085007, 16.0], [181.032104, 87.0], [182.135696, 181.0], [183.151199, 260.0], [194.490295, 66.0], [195.207993, 54.0], [196.127701, 26.0], [196.970093, 999.0], [197.976501, 80.0], [199.037796, 172.0], [201.176102, 37.0], [210.194504, 16.0], [211.107193, 48.0], [212.0858, 88.0], [213.369507, 111.0], [214.218399, 116.0], [217.052795, 18.0], [222.162003, 14.0], [223.200607, 208.0], [223.994705, 16.0], [226.261093, 29.0], [240.183701, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 583.4821 Da; putative annotation: N/A; putative formula: C35H61N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "762.538000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:6980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347622", "EXTRACTSCAN": "26083", "SCANS": "26083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9200020500-c11dad5b7c8bbfc5686b"}, "peaks": [[55.048302, 27.0], [55.4478, 24.0], [59.012501, 654.0], [69.312302, 50.0], [69.316299, 127.0], [71.012497, 315.0], [79.616898, 57.0], [84.3507, 31.0], [85.028198, 63.0], [89.023003, 213.0], [95.012703, 33.0], [96.778, 57.0], [99.8806, 26.0], [101.023102, 151.0], [113.022797, 76.0], [119.033798, 68.0], [179.054504, 75.0], [183.134705, 24.0], [197.190704, 92.0], [243.197098, 56.0], [307.923492, 35.0], [324.331512, 30.0], [536.468323, 292.0], [543.591675, 28.0], [554.479187, 73.0], [716.532471, 999.0], [717.54187, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 583.4832 Da; putative annotation: N/A; putative formula: C28H61N11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "762.539000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:7132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347623", "EXTRACTSCAN": "26084", "SCANS": "26084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9200000400-d56e7cb836907f9969a1"}, "peaks": [[53.111, 34.0], [56.012501, 35.0], [58.004902, 46.0], [59.0098, 47.0], [59.0126, 585.0], [66.475998, 38.0], [69.072304, 213.0], [69.076599, 213.0], [69.729202, 45.0], [71.012604, 352.0], [71.032204, 36.0], [72.991699, 52.0], [75.003998, 34.0], [78.957603, 62.0], [79.616898, 56.0], [85.028, 54.0], [89.023399, 117.0], [90.046997, 37.0], [96.778, 153.0], [101.023102, 144.0], [113.022903, 72.0], [119.033699, 86.0], [158.554993, 51.0], [179.054901, 57.0], [183.879593, 40.0], [190.071396, 43.0], [197.189606, 62.0], [208.628601, 41.0], [211.208496, 44.0], [225.183899, 48.0], [243.195602, 41.0], [304.177795, 38.0], [327.820496, 47.0], [497.740814, 44.0], [536.467773, 191.0], [716.532898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 822.5324 Da; putative annotation: N/A; putative formula: C37H58N24O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.594000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347624", "EXTRACTSCAN": "26085", "SCANS": "26085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-7902100000-463bd7dff432a04bcf79"}, "peaks": [[55.661098, 36.0], [57.033901, 37.0], [59.010201, 80.0], [59.0131, 999.0], [62.056801, 44.0], [69.255898, 38.0], [71.013199, 121.0], [73.028603, 58.0], [85.028999, 129.0], [89.024002, 162.0], [101.0243, 137.0], [103.039902, 121.0], [119.034698, 61.0], [141.091904, 859.0], [141.101898, 77.0], [163.061005, 172.0], [169.123199, 632.0], [231.775604, 44.0], [305.159302, 318.0], [311.222107, 169.0], [333.192596, 143.0], [436.200409, 50.0], [475.288788, 197.0], [548.87561, 55.0], [637.072998, 52.0], [900.748779, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4,5-Trimethoxyphenyl 6-O-pentopyranosyl-.beta.-D-glucopyranoside (delta mass: 478.173 Da; putative annotation: N/A; putative formula: C20H27N6O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096890_n:scan:799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347625", "EXTRACTSCAN": "26086", "SCANS": "26086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-9550000000-939cf6e26a57d39f4619"}, "peaks": [[50.074402, 20.0], [51.457199, 21.0], [52.942902, 25.0], [54.450001, 25.0], [59.012402, 418.0], [59.137402, 23.0], [62.072498, 27.0], [63.311001, 33.0], [71.008698, 40.0], [71.012398, 543.0], [73.028, 53.0], [79.105904, 26.0], [81.033096, 41.0], [82.8395, 26.0], [83.012199, 27.0], [89.023003, 987.0], [95.702904, 23.0], [97.028099, 57.0], [99.0075, 165.0], [101.023003, 152.0], [113.023003, 102.0], [115.038902, 48.0], [119.033401, 32.0], [125.023201, 527.0], [131.033798, 93.0], [143.033401, 60.0], [149.044205, 176.0], [157.042999, 30.0], [161.044098, 35.0], [168.041595, 66.0], [183.066406, 42.0], [191.055603, 111.0], [233.066299, 565.0], [241.273193, 25.0], [293.088196, 999.0], [477.1633, 87.0], [554.265686, 33.0], [579.28418, 33.0], [816.59552, 32.0], [947.763184, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 44.0778 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347626", "EXTRACTSCAN": "26087", "SCANS": "26087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9603000000-4ee43becbad90aadc667"}, "peaks": [[55.017502, 34.0], [57.0331, 38.0], [58.004601, 16.0], [59.012501, 999.0], [70.164299, 25.0], [70.168098, 23.0], [71.008499, 25.0], [71.012497, 638.0], [72.991699, 38.0], [73.028198, 84.0], [75.007301, 23.0], [83.012398, 35.0], [85.028099, 184.0], [87.007401, 31.0], [89.017899, 25.0], [89.023102, 396.0], [89.038399, 38.0], [93.033302, 49.0], [95.012604, 45.0], [99.0075, 38.0], [101.023102, 372.0], [109.027901, 33.0], [113.022903, 233.0], [117.032997, 28.0], [119.033501, 167.0], [119.047897, 15.0], [121.027802, 29.0], [127.348503, 16.0], [130.0858, 21.0], [131.033203, 28.0], [134.025803, 24.0], [134.035904, 414.0], [137.022598, 36.0], [143.033401, 48.0], [147.043594, 35.0], [149.059402, 29.0], [152.082794, 45.0], [153.018494, 17.0], [159.028595, 25.0], [159.044403, 20.0], [161.044601, 123.0], [178.025696, 15.0], [179.054703, 40.0], [193.049606, 279.0], [225.148895, 99.0], [299.127808, 19.0], [343.1185, 185.0], [357.212891, 37.0], [387.108093, 269.0], [387.202209, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 102.0688 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep3:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347627", "EXTRACTSCAN": "26088", "SCANS": "26088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6209000000-46499c828a4b478d4f9f"}, "peaks": [[50.570999, 19.0], [52.644901, 20.0], [53.214001, 17.0], [58.028702, 27.0], [59.012699, 48.0], [63.8563, 20.0], [71.012802, 34.0], [72.992104, 35.0], [78.958199, 119.0], [79.585403, 19.0], [79.956299, 46.0], [80.964302, 127.0], [81.318604, 19.0], [87.007599, 60.0], [96.959297, 627.0], [96.968803, 44.0], [99.008102, 23.0], [100.039398, 33.0], [101.023598, 26.0], [107.973701, 22.0], [110.974403, 66.0], [111.044098, 20.0], [113.023598, 42.0], [114.893799, 21.0], [126.903801, 37.0], [138.969604, 41.0], [159.860107, 21.0], [168.980698, 37.0], [198.991104, 66.0], [210.991196, 43.0], [224.749298, 18.0], [259.013794, 105.0], [303.356201, 31.0], [303.373199, 40.0], [317.111298, 27.0], [317.150696, 21.0], [328.925995, 33.0], [343.032013, 178.0], [360.957306, 47.0], [361.016205, 38.0], [361.041992, 999.0], [361.06781, 145.0], [361.104614, 130.0], [361.159912, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Deoxyguanosine 5'-monophosphate (delta mass: 304.0455 Da; putative annotation: Thymidine 5'-monophosphate; putative formula: C10H13N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "650.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347628", "EXTRACTSCAN": "26089", "SCANS": "26089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9400000000-d37cc50c787431c538fc"}, "peaks": [[50.978298, 21.0], [52.175201, 20.0], [52.7029, 22.0], [58.1422, 26.0], [78.953102, 37.0], [78.957703, 999.0], [82.1856, 21.0], [96.968102, 199.0], [102.274399, 22.0], [117.083397, 26.0], [125.034203, 174.0], [150.041199, 68.0], [155.0047, 24.0], [158.924194, 106.0], [168.058807, 23.0], [176.995407, 78.0], [195.005707, 96.0], [303.038605, 59.0], [346.053986, 56.0], [503.321198, 25.0], [588.57428, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-ClPFPECA-0-2 (delta mass: 187.1102 Da; putative annotation: N/A; putative formula: C11H13N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087690:DOM_Interlab-LC-MS_Lab20_A_Neg_MS2_rep2:scan:2293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347629", "EXTRACTSCAN": "26090", "SCANS": "26090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsi-0289080000-0763dd7d12e62e6702d2"}, "peaks": [[165.581406, 15.0], [173.417099, 78.0], [184.983795, 164.0], [186.1035, 67.0], [196.5952, 16.0], [200.9543, 843.0], [200.963699, 12.0], [230.292206, 15.0], [248.854401, 14.0], [255.233307, 20.0], [267.196289, 26.0], [269.212006, 20.0], [287.529297, 15.0], [292.040405, 14.0], [295.581909, 16.0], [304.290314, 13.0], [313.241302, 15.0], [314.502411, 15.0], [366.939514, 999.0], [366.966797, 20.0], [411.278015, 16.0], [423.364594, 14.0], [486.816193, 17.0], [494.548004, 15.0], [495.5289, 16.0], [532.87738, 26.0], [532.924805, 980.0], [532.973328, 24.0], [543.21991, 15.0], [620.164612, 16.0], [621.802795, 15.0], [764.979004, 15.0], [791.690186, 15.0], [814.391418, 18.0], [814.481079, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 396.1184 Da; putative annotation: N/A; putative formula: C26H20O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:3582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347630", "EXTRACTSCAN": "26091", "SCANS": "26091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6109000000-1ac00a4db5a1daf16b18"}, "peaks": [[58.005299, 19.0], [59.013199, 453.0], [71.013397, 114.0], [72.9925, 18.0], [83.013298, 13.0], [85.029198, 30.0], [89.0242, 72.0], [95.013702, 11.0], [101.0243, 50.0], [113.024399, 41.0], [119.034798, 17.0], [163.113205, 39.0], [179.0112, 37.0], [207.1026, 50.0], [263.069092, 14.0], [305.079712, 23.0], [387.165985, 999.0], [425.122314, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 111.0326 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:1664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347631", "EXTRACTSCAN": "26092", "SCANS": "26092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9611000000-04bdfd48949ec3d620ec"}, "peaks": [[59.0126, 999.0], [61.3097, 73.0], [63.623299, 72.0], [68.961304, 81.0], [69.292999, 345.0], [69.296997, 174.0], [71.012604, 594.0], [85.028099, 168.0], [85.7043, 84.0], [89.023201, 477.0], [96.0075, 79.0], [96.776398, 175.0], [96.782402, 156.0], [97.403297, 92.0], [97.909599, 87.0], [101.022903, 178.0], [106.926804, 77.0], [113.023102, 242.0], [119.033501, 129.0], [120.858101, 77.0], [128.033997, 146.0], [134.0233, 126.0], [136.038696, 255.0], [139.026596, 115.0], [150.634598, 78.0], [154.050201, 161.0], [162.0186, 145.0], [166.049896, 105.0], [167.021103, 77.0], [192.065002, 98.0], [194.045197, 358.0], [195.052704, 172.0], [196.061005, 103.0], [210.076294, 281.0], [229.388504, 99.0], [252.087906, 168.0], [261.937286, 84.0], [335.019501, 83.0], [372.128998, 319.0], [390.138092, 191.0], [452.139496, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 334.0904 Da; putative annotation: N/A; putative formula: C16H19N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048173blank_3Philic_P3c6_01_14257:scan:4216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347632", "EXTRACTSCAN": "26093", "SCANS": "26093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0952210000-00230a572a42d8be9f7b"}, "peaks": [[74.007004, 190.0], [117.034302, 272.0], [117.147301, 53.0], [119.0158, 61.0], [120.995102, 58.0], [158.061905, 298.0], [158.134903, 39.0], [160.8974, 68.0], [171.059204, 115.0], [192.048401, 999.0], [192.352005, 33.0], [192.704605, 35.0], [193.049606, 68.0], [193.874603, 33.0], [195.175507, 31.0], [201.065506, 83.0], [227.120102, 55.0], [230.042297, 35.0], [236.040207, 743.0], [236.774597, 63.0], [237.040207, 46.0], [237.115707, 41.0], [250.942001, 44.0], [257.08371, 49.0], [272.145294, 60.0], [289.086487, 55.0], [299.009003, 50.0], [307.083405, 82.0], [307.111694, 58.0], [312.108002, 60.0], [313.10849, 71.0], [313.351898, 33.0], [314.652191, 35.0], [315.080597, 119.0], [371.183014, 79.0], [395.354309, 83.0], [401.962097, 66.0], [414.253998, 58.0], [421.052704, 42.0], [421.22171, 39.0], [422.251404, 47.0], [422.568787, 35.0], [430.146606, 102.0], [450.143494, 94.0], [479.175598, 33.0], [534.070007, 49.0], [549.854614, 79.0], [560.18811, 46.0], [568.223999, 82.0], [621.307129, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 376.2379 Da; putative annotation: N/A; putative formula: C19H37O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347633", "EXTRACTSCAN": "26094", "SCANS": "26094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-5902000000-1072d1cb0ab9080e9eee"}, "peaks": [[59.013, 567.0], [71.013, 68.0], [72.992203, 16.0], [73.028702, 51.0], [85.028801, 61.0], [89.023903, 126.0], [101.024002, 100.0], [103.039597, 113.0], [119.034599, 53.0], [127.039497, 10.0], [145.050507, 14.0], [163.061005, 89.0], [169.123199, 999.0], [187.133698, 32.0], [333.191895, 271.0], [339.253296, 74.0], [503.321503, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 75.0318 Da; putative annotation: N/A; putative formula: C2H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347634", "EXTRACTSCAN": "26095", "SCANS": "26095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9500000000-4b93a7f9ad1511c7c3f6"}, "peaks": [[59.013, 115.0], [71.0131, 104.0], [72.992401, 14.0], [73.028702, 17.0], [75.004898, 13.0], [75.008102, 999.0], [75.0112, 15.0], [85.028999, 15.0], [87.008102, 15.0], [89.023903, 279.0], [90.027901, 10.0], [97.479401, 10.0], [101.024101, 184.0], [105.018997, 210.0], [113.0243, 113.0], [119.034698, 104.0], [124.776497, 12.0], [131.035004, 32.0], [135.0298, 24.0], [143.034805, 35.0], [161.045395, 59.0], [178.3871, 11.0], [179.056, 156.0], [191.055801, 109.0], [192.059402, 15.0], [205.034607, 11.0], [213.924606, 11.0], [221.066605, 22.0], [341.109314, 74.0], [363.925598, 12.0], [367.358612, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 90.0831 Da; putative annotation: N/A; putative formula: C8H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:7979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347635", "EXTRACTSCAN": "26096", "SCANS": "26096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-9834000000-0410254b88cda162c7ae"}, "peaks": [[53.2141, 73.0], [58.127998, 76.0], [59.013199, 572.0], [60.910999, 86.0], [71.013298, 572.0], [74.268799, 86.0], [89.024002, 999.0], [91.562103, 78.0], [91.915001, 87.0], [96.015503, 92.0], [97.315399, 84.0], [100.709602, 87.0], [101.024101, 454.0], [102.028198, 121.0], [107.083702, 87.0], [107.153801, 98.0], [113.0243, 206.0], [118.190498, 84.0], [119.034798, 348.0], [123.368401, 101.0], [125.0242, 101.0], [151.003494, 238.0], [151.526703, 99.0], [158.978699, 331.0], [161.045898, 138.0], [179.056305, 177.0], [205.122696, 93.0], [223.134003, 146.0], [226.965607, 116.0], [271.025085, 357.0], [272.030914, 100.0], [299.019806, 299.0], [300.0271, 287.0], [331.045593, 679.0], [365.182495, 160.0], [385.185486, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 126.9388 Da; putative annotation: N/A; putative formula: C2H-2N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA2_HILICneg:scan:5276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347636", "EXTRACTSCAN": "26097", "SCANS": "26097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8900000000-d2cce6ee5f79f6365a51"}, "peaks": [[57.0331, 37.0], [57.159801, 17.0], [59.009499, 37.0], [59.012501, 999.0], [60.0158, 22.0], [63.199799, 18.0], [63.9613, 22.0], [71.012299, 82.0], [72.991699, 40.0], [73.0103, 68.0], [73.027901, 34.0], [75.007301, 80.0], [79.2164, 19.0], [85.027901, 175.0], [87.007599, 52.0], [87.043602, 95.0], [89.023102, 79.0], [95.012497, 48.0], [97.028198, 46.0], [99.007301, 87.0], [100.038399, 21.0], [101.0233, 21.0], [108.043999, 32.0], [111.018501, 33.0], [113.022797, 114.0], [117.017899, 24.0], [119.0336, 411.0], [120.036797, 25.0], [125.023201, 130.0], [128.033798, 226.0], [129.0177, 25.0], [133.032593, 21.0], [133.049301, 405.0], [134.052307, 35.0], [141.015701, 208.0], [144.065399, 41.0], [148.061493, 96.0], [149.045303, 32.0], [158.044907, 187.0], [161.044601, 35.0], [163.060196, 66.0], [173.539307, 23.0], [178.990707, 27.0], [189.139893, 19.0], [192.804001, 20.0], [202.993195, 21.0], [209.918304, 19.0], [217.072098, 29.0], [282.007202, 23.0], [285.135803, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxy-2-oxo-6-((1E)-prop-1-en-1-yl)-2H-pyran-3-yl)butane-1,2-dione (delta mass: 79.9931 Da; putative annotation: N/A; putative formula: C3HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347637", "EXTRACTSCAN": "26098", "SCANS": "26098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-76d5ea2075e3e4a0582d"}, "peaks": [[78.984497, 31.0], [81.032997, 17.0], [97.028099, 112.0], [109.027901, 13.0], [125.023102, 999.0], [147.010803, 17.0], [167.033997, 17.0], [189.022003, 20.0], [191.070602, 11.0], [235.061005, 50.0], [271.065613, 10.0], [315.054199, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 630.2886 Da; putative annotation: N/A; putative formula: C30H46O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-NEB12d:scan:6499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347638", "EXTRACTSCAN": "26099", "SCANS": "26099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9410000000-ee0a9985a8b150521528"}, "peaks": [[58.004398, 10.0], [59.012199, 999.0], [71.006203, 12.0], [71.012199, 520.0], [72.991501, 23.0], [73.027802, 312.0], [75.007004, 10.0], [83.012199, 165.0], [85.027901, 144.0], [87.007103, 12.0], [89.022697, 120.0], [89.028, 10.0], [92.192802, 18.0], [95.012398, 26.0], [96.958397, 21.0], [99.007401, 11.0], [101.022797, 526.0], [113.022903, 208.0], [119.033501, 46.0], [125.023201, 29.0], [131.0336, 59.0], [136.038895, 16.0], [143.033798, 41.0], [147.028305, 15.0], [149.0439, 41.0], [155.033905, 23.0], [161.044205, 101.0], [191.018707, 140.0], [209.029404, 411.0], [277.1651, 70.0], [409.208801, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 541.4268 Da; putative annotation: N/A; putative formula: C31H60NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "720.483000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P4_NEG:scan:7953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347639", "EXTRACTSCAN": "26100", "SCANS": "26100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9400028100-76dc83c4dacc5e15253b"}, "peaks": [[51.9543, 48.0], [59.012501, 303.0], [71.012398, 186.0], [73.526299, 42.0], [76.058296, 84.0], [85.289497, 45.0], [89.023102, 179.0], [89.209198, 41.0], [92.324402, 39.0], [95.649002, 38.0], [100.644699, 42.0], [101.023201, 90.0], [113.023499, 65.0], [119.033501, 75.0], [129.038101, 40.0], [139.277603, 50.0], [139.290695, 40.0], [169.945404, 41.0], [179.054092, 79.0], [213.248505, 43.0], [355.450897, 46.0], [504.442993, 210.0], [522.453125, 70.0], [684.505371, 999.0], [720.476929, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 431.1219 Da; putative annotation: N/A; putative formula: C24H22N3OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347640", "EXTRACTSCAN": "26101", "SCANS": "26101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9125110000-d3f14d84bc02971b0c26"}, "peaks": [[59.014099, 999.0], [60.017502, 169.0], [61.018398, 139.0], [71.014297, 154.0], [73.029701, 93.0], [85.0299, 107.0], [86.0336, 39.0], [89.024696, 157.0], [90.028397, 24.0], [101.025002, 118.0], [102.028397, 40.0], [103.040604, 98.0], [111.009598, 37.0], [119.035698, 41.0], [136.988602, 36.0], [183.068893, 22.0], [227.056702, 126.0], [228.061295, 67.0], [282.053009, 28.0], [283.059814, 32.0], [284.065399, 58.0], [285.069305, 31.0], [293.047607, 77.0], [294.050507, 118.0], [297.078491, 29.0], [298.080902, 27.0], [307.063202, 53.0], [308.065704, 144.0], [309.074799, 100.0], [310.037811, 27.0], [310.0755, 65.0], [313.0625, 24.0], [325.071899, 77.0], [326.076385, 128.0], [327.046997, 35.0], [327.0849, 31.0], [328.056885, 95.0], [338.076385, 64.0], [339.079407, 46.0], [340.082794, 53.0], [358.067291, 54.0], [368.087189, 42.0], [369.089386, 48.0], [370.092102, 35.0], [414.095306, 79.0], [428.109802, 30.0], [429.110199, 45.0], [430.112915, 52.0], [474.123291, 43.0], [594.182312, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-(9Z-Octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 350.2357 Da; putative annotation: N/A; putative formula: C23H30N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "828.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_11_NEG_fotoquimica_escuro_MB1_10min:scan:3758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347641", "EXTRACTSCAN": "26102", "SCANS": "26102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-f780d632c106f5064197"}, "peaks": [[78.958199, 16.0], [140.010803, 49.0], [140.028198, 12.0], [161.993103, 18.0], [196.036102, 130.0], [214.048203, 52.0], [236.026596, 38.0], [242.040207, 36.0], [281.245087, 999.0], [478.2901, 58.0], [478.316101, 10.0], [496.824402, 11.0], [506.270111, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 627.5488 Da; putative annotation: N/A; putative formula: C43H69N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "806.605000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_D6:scan:1756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347642", "EXTRACTSCAN": "26103", "SCANS": "26103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-9311000100-49362c914cdceb93281a"}, "peaks": [[59.013699, 999.0], [71.013901, 619.0], [72.993202, 35.0], [81.854698, 28.0], [85.029602, 49.0], [87.008904, 41.0], [89.024498, 452.0], [95.014198, 43.0], [101.0243, 328.0], [111.997498, 29.0], [113.024597, 199.0], [119.035004, 190.0], [143.0354, 50.0], [149.046097, 34.0], [161.046005, 36.0], [179.0569, 127.0], [225.223801, 30.0], [253.254501, 201.0], [299.260406, 54.0], [354.301697, 322.0], [760.601013, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-caffeic acid - 40.0 eV (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_19_Col_Amb_1h_5ul_ddms2:scan:3024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347643", "EXTRACTSCAN": "26104", "SCANS": "26104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-aec76b8d7f1307e75dd3"}, "peaks": [[89.038696, 10.0], [107.049202, 38.0], [117.0336, 12.0], [129.018402, 17.0], [134.036407, 132.0], [135.044205, 999.0], [151.039307, 15.0], [179.034302, 77.0], [223.024399, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 591.4871 Da; putative annotation: N/A; putative formula: C37H61N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.543000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347644", "EXTRACTSCAN": "26105", "SCANS": "26105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9410010000-9e5c498615cd67836611"}, "peaks": [[58.0051, 26.0], [59.012798, 999.0], [60.016201, 39.0], [64.234901, 21.0], [71.012901, 574.0], [72.6185, 20.0], [72.992104, 46.0], [73.028603, 21.0], [75.181702, 19.0], [81.324303, 20.0], [83.012802, 25.0], [85.028503, 68.0], [89.016998, 28.0], [89.0233, 810.0], [90.026703, 29.0], [95.012802, 38.0], [101.023399, 508.0], [101.089897, 22.0], [112.985001, 34.0], [113.023399, 257.0], [119.033997, 407.0], [119.768501, 24.0], [131.0336, 30.0], [143.0336, 47.0], [161.045197, 32.0], [174.675995, 22.0], [179.055496, 56.0], [218.891098, 78.0], [223.206207, 83.0], [269.213409, 38.0], [294.243591, 259.0], [295.246307, 64.0], [306.0289, 21.0], [306.109314, 21.0], [544.472778, 160.0], [545.476379, 84.0], [562.483582, 72.0], [724.537781, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 607.5188 Da; putative annotation: N/A; putative formula: C38H65N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.575000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347645", "EXTRACTSCAN": "26106", "SCANS": "26106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9510010000-e2244b79d79e701cd6ce"}, "peaks": [[59.012798, 999.0], [61.9874, 41.0], [68.994797, 78.0], [71.012901, 485.0], [72.992401, 33.0], [73.028702, 22.0], [85.028603, 56.0], [89.023499, 773.0], [95.013397, 34.0], [101.0233, 420.0], [112.076103, 25.0], [112.984703, 119.0], [113.023399, 221.0], [119.034103, 421.0], [120.036697, 23.0], [123.2201, 21.0], [131.034103, 38.0], [143.0345, 50.0], [161.045197, 27.0], [179.055801, 61.0], [225.224503, 28.0], [237.226196, 27.0], [239.237701, 46.0], [253.254898, 81.0], [268.062286, 25.0], [278.249298, 34.0], [299.259186, 42.0], [301.995789, 26.0], [303.277313, 58.0], [324.290497, 44.0], [364.764587, 21.0], [560.503479, 188.0], [561.510315, 101.0], [578.517212, 118.0], [579.516907, 64.0], [740.568176, 85.0], [741.572876, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 334.2501 Da; putative annotation: N/A; putative formula: C15H35N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:5871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347646", "EXTRACTSCAN": "26107", "SCANS": "26107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9400160000-a25e6819a3a6ba9c302b"}, "peaks": [[51.4692, 53.0], [57.443298, 68.0], [59.012501, 415.0], [70.794403, 149.0], [71.012497, 242.0], [73.027901, 70.0], [78.957703, 91.0], [89.023201, 224.0], [97.064499, 68.0], [101.023102, 129.0], [111.006699, 67.0], [113.022903, 85.0], [125.095596, 147.0], [149.044601, 100.0], [161.044693, 64.0], [178.662903, 67.0], [331.248291, 85.0], [469.314514, 247.0], [513.30188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 199.0922 Da; putative annotation: N/A; putative formula: C13H14NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:1939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347647", "EXTRACTSCAN": "26108", "SCANS": "26108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-9703000000-e6fdf900aab456452f5a"}, "peaks": [[55.017601, 16.0], [57.033199, 23.0], [58.004601, 21.0], [59.012501, 999.0], [59.015701, 17.0], [60.0159, 150.0], [71.012497, 526.0], [72.0158, 107.0], [72.991699, 51.0], [73.028, 21.0], [83.012604, 31.0], [85.028099, 89.0], [86.031403, 28.0], [89.023102, 292.0], [90.026497, 66.0], [93.033401, 21.0], [95.012604, 43.0], [97.064499, 47.0], [98.067802, 25.0], [101.023003, 236.0], [102.026299, 91.0], [106.040901, 32.0], [107.044098, 17.0], [109.064499, 17.0], [111.007202, 42.0], [112.010399, 23.0], [113.023003, 128.0], [114.026001, 60.0], [119.033501, 163.0], [120.037102, 52.0], [121.028397, 18.0], [121.0644, 322.0], [122.067802, 298.0], [140.078293, 24.0], [143.033493, 23.0], [161.044907, 20.0], [164.0784, 25.0], [165.054504, 71.0], [166.057693, 80.0], [179.054398, 21.0], [183.065399, 78.0], [184.068298, 87.0], [197.080902, 133.0], [198.084305, 171.0], [208.069107, 21.0], [225.076004, 15.0], [226.080093, 22.0], [346.123413, 72.0], [378.107513, 34.0], [378.148804, 912.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 110.0427 Da; putative annotation: N/A; putative formula: CH2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:4265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347648", "EXTRACTSCAN": "26109", "SCANS": "26109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9200100000-7d12a2aa25414cb210fe"}, "peaks": [[81.033302, 146.0], [83.048897, 999.0], [84.0522, 44.0], [101.059998, 21.0], [105.054802, 16.0], [127.039101, 122.0], [145.048996, 63.0], [189.076202, 159.0], [190.080399, 12.0], [233.103699, 17.0], [367.984192, 12.0], [405.175903, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 3'-monophosphate (delta mass: 165.056 Da; putative annotation: N/A; putative formula: C5H12NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:4853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347649", "EXTRACTSCAN": "26110", "SCANS": "26110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-a656a03b4271f0c52ac4"}, "peaks": [[67.028702, 12.0], [67.029297, 18.0], [67.0298, 26.0], [67.030296, 16.0], [78.955002, 28.0], [78.955704, 50.0], [78.956398, 91.0], [78.957001, 214.0], [78.957703, 503.0], [78.958397, 827.0], [78.959, 999.0], [78.959702, 724.0], [78.960403, 392.0], [78.960999, 90.0], [96.9673, 14.0], [96.968201, 32.0], [96.969101, 51.0], [96.970001, 57.0], [96.970901, 38.0], [96.971802, 18.0], [110.033501, 29.0], [110.034599, 49.0], [110.035698, 62.0], [110.036797, 46.0], [110.037903, 26.0], [122.980598, 11.0], [122.981903, 42.0], [122.9832, 86.0], [122.984497, 134.0], [122.985802, 132.0], [122.987099, 84.0], [122.988403, 39.0], [158.924805, 11.0], [304.022797, 28.0], [304.027802, 55.0], [304.032898, 82.0], [304.037903, 74.0], [304.042908, 45.0], [304.047913, 18.0], [428.012085, 18.0], [428.020508, 31.0], [428.0289, 36.0], [428.037292, 24.0], [428.045685, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tectoridin (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_MS3:scan:7103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347650", "EXTRACTSCAN": "26111", "SCANS": "26111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-0009100000-3935ca1011d00b71501c"}, "peaks": [[148.749207, 20.0], [173.536606, 83.0], [173.555298, 19.0], [300.062714, 17.0], [301.035004, 47.0], [315.013397, 20.0], [328.060486, 23.0], [329.029602, 999.0], [330.036713, 465.0], [331.040802, 37.0], [343.08139, 20.0], [344.053314, 737.0], [345.060486, 893.0], [345.111115, 12.0], [345.894897, 10.0], [346.064697, 77.0], [359.076508, 18.0], [363.142609, 22.0], [372.047791, 63.0], [385.113708, 16.0], [387.071686, 131.0], [402.05661, 14.0], [417.081604, 13.0], [461.108887, 95.0], [461.185791, 19.0], [462.112701, 17.0], [479.119385, 217.0], [480.122498, 32.0], [489.176086, 46.0], [492.090607, 181.0], [493.095398, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 29.0149 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_67.181:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347651", "EXTRACTSCAN": "26112", "SCANS": "26112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0629-9200000000-28945bb623713e95f2b0"}, "peaks": [[52.9991, 13.0], [55.018902, 133.0], [56.998299, 16.0], [57.035801, 41.0], [58.003399, 37.0], [59.0131, 999.0], [60.018398, 51.0], [61.019798, 16.0], [63.960098, 24.0], [69.034599, 43.0], [69.991302, 10.0], [71.013496, 675.0], [71.787804, 15.0], [72.008904, 254.0], [72.990997, 20.0], [73.012901, 15.0], [73.029099, 179.0], [78.917801, 119.0], [78.959, 33.0], [79.956596, 948.0], [80.915604, 522.0], [80.962303, 16.0], [82.038597, 11.0], [83.015297, 76.0], [85.029999, 64.0], [86.030502, 11.0], [88.012398, 11.0], [89.021698, 58.0], [89.029503, 51.0], [93.032997, 306.0], [95.020699, 18.0], [95.954201, 18.0], [96.958099, 410.0], [97.023003, 12.0], [99.924103, 30.0], [100.014397, 12.0], [101.022102, 96.0], [107.052399, 19.0], [117.038902, 68.0], [119.0504, 674.0], [120.052101, 120.0], [132.020798, 28.0], [133.052307, 76.0], [134.037506, 76.0], [134.072403, 52.0], [135.031998, 14.0], [135.044601, 56.0], [163.043701, 184.0], [180.066605, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Naringenin (delta mass: 176.0336 Da; putative annotation: N/A; putative formula: C7H4N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC08_MSMS_400_1000:scan:1388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347652", "EXTRACTSCAN": "26113", "SCANS": "26113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6910000000-71dd2e3243ca2ffce42e"}, "peaks": [[53.7897, 26.0], [55.006599, 24.0], [59.013599, 60.0], [63.023701, 170.0], [65.003197, 527.0], [68.840897, 25.0], [71.013603, 49.0], [83.013802, 123.0], [84.610397, 35.0], [85.029099, 47.0], [91.8666, 65.0], [93.034599, 137.0], [105.887604, 29.0], [107.013702, 202.0], [108.166702, 26.0], [113.024101, 31.0], [117.0345, 118.0], [118.117897, 30.0], [119.050201, 999.0], [120.053497, 41.0], [122.806602, 28.0], [137.581406, 30.0], [151.003693, 218.0], [231.801804, 30.0], [271.061615, 183.0], [284.850586, 31.0], [314.095612, 31.0], [445.849609, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S,4S,5R,6R)-6-[1,7-Bis(4-hydroxyphenyl)heptan-3-yloxy]-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-[[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4-diol (delta mass: 378.2147 Da; putative annotation: N/A; putative formula: C22H35OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1103.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-5-Neg_01_5817:scan:3915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347653", "EXTRACTSCAN": "26114", "SCANS": "26114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000001-e101a923d0046c1460e2"}, "peaks": [[112.1343, 37.0], [131.033997, 100.0], [149.471695, 37.0], [154.875107, 37.0], [158.048798, 39.0], [163.024094, 100.0], [184.670898, 37.0], [193.034195, 446.0], [226.237198, 37.0], [233.263397, 52.0], [239.0504, 37.0], [241.551498, 37.0], [244.75, 41.0], [251.636993, 39.0], [311.483185, 41.0], [323.431702, 42.0], [359.560913, 44.0], [382.086395, 37.0], [395.213104, 50.0], [399.953613, 37.0], [408.82431, 37.0], [421.63089, 50.0], [448.913696, 37.0], [479.603699, 37.0], [484.352509, 41.0], [493.522705, 55.0], [534.848877, 47.0], [585.200989, 94.0], [592.692383, 52.0], [799.767395, 55.0], [800.856506, 67.0], [813.286621, 72.0], [829.309998, 98.0], [950.23938, 37.0], [962.243103, 55.0], [971.454407, 128.0], [972.466492, 72.0], [975.463196, 52.0], [1035.641846, 37.0], [1093.539551, 37.0], [1101.267334, 47.0], [1101.47644, 425.0], [1102.484497, 400.0], [1102.564087, 45.0], [1102.702759, 64.0], [1102.971313, 39.0], [1103.087402, 61.0], [1103.490234, 999.0], [1103.672852, 41.0], [1103.918457, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid (delta mass: 454.3467 Da; putative annotation: N/A; putative formula: C31H42N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F2_swab_blank:scan:3618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347654", "EXTRACTSCAN": "26115", "SCANS": "26115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900001000-b1206a6cbef14129acd6"}, "peaks": [[57.0341, 38.0], [83.050201, 12.0], [97.065903, 154.0], [111.081802, 18.0], [112.986, 21.0], [123.082298, 80.0], [125.097397, 999.0], [143.108398, 17.0], [187.098206, 125.0], [255.234802, 12.0], [389.233398, 69.0], [623.428894, 85.0], [641.441406, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100695 N-Acetylneuraminic acid|NAN|NANA|Neu5Ac|Lactaminic acid|Sialic acid|5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid|Neuraminic acid N-acetate|Aceneuramic Acid|5-Acetylamino-3,5-dideoxy-D-g (delta mass: 97.9773 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1A:scan:1330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347655", "EXTRACTSCAN": "26116", "SCANS": "26116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9411000000-34a7d517c8b838015e61"}, "peaks": [[55.761002, 32.0], [58.5947, 35.0], [59.180199, 36.0], [87.008499, 999.0], [98.060501, 133.0], [100.039803, 40.0], [119.034203, 48.0], [136.555298, 33.0], [139.102798, 38.0], [141.027298, 32.0], [145.992294, 29.0], [160.028107, 32.0], [170.045593, 220.0], [173.4617, 86.0], [184.985901, 41.0], [225.753006, 33.0], [226.011993, 66.0], [258.269196, 34.0], [290.087799, 41.0], [308.098999, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 321.0976 Da; putative annotation: N/A; putative formula: C23H15NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP1042_3:scan:2838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347656", "EXTRACTSCAN": "26117", "SCANS": "26117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9500000000-85f8742539b0ef3ee4c3"}, "peaks": [[55.018799, 120.0], [57.034401, 111.0], [59.0107, 27.0], [59.013699, 897.0], [67.018799, 21.0], [71.014, 614.0], [72.993301, 815.0], [73.029602, 102.0], [75.008904, 29.0], [85.030098, 248.0], [87.762703, 16.0], [89.024803, 38.0], [90.971802, 191.0], [95.014603, 20.0], [95.707397, 17.0], [96.960701, 71.0], [99.194702, 14.0], [101.024902, 24.0], [103.004097, 65.0], [113.024696, 201.0], [118.9599, 23.0], [118.9664, 999.0], [118.974998, 22.0], [126.0177, 17.0], [129.019394, 23.0], [131.035706, 31.0], [146.961304, 146.0], [166.0392, 15.0], [172.479202, 17.0], [174.956497, 190.0], [193.035797, 158.0], [242.944107, 21.0], [249.901001, 16.0], [281.696899, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 238.0698 Da; putative annotation: N/A; putative formula: C9H18O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "584.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12C13_1_neg_dd_20211215191155:scan:3003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347657", "EXTRACTSCAN": "26118", "SCANS": "26118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-5335e397f9967c8b5d17"}, "peaks": [[50.720402, 13.0], [62.042198, 13.0], [78.956299, 15.0], [78.959099, 999.0], [78.9618, 31.0], [79.280602, 14.0], [80.359001, 12.0], [82.258301, 16.0], [82.601196, 13.0], [85.692802, 15.0], [87.008698, 45.0], [96.969597, 223.0], [97.226196, 14.0], [107.035896, 15.0], [126.806, 14.0], [134.047302, 118.0], [162.090698, 13.0], [173.389496, 13.0], [211.002106, 21.0], [232.186707, 15.0], [292.58139, 16.0], [342.948303, 14.0], [346.056213, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cis-Melilotoside (delta mass: 370.1623 Da; putative annotation: N/A; putative formula: C18H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347658", "EXTRACTSCAN": "26119", "SCANS": "26119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0900000000-6bfe06926d5f09db1806"}, "peaks": [[59.012501, 72.0], [71.012398, 27.0], [72.991699, 12.0], [85.028099, 11.0], [89.023003, 34.0], [91.7985, 12.0], [101.023003, 23.0], [113.022903, 20.0], [119.0345, 21.0], [119.048897, 952.0], [120.052299, 23.0], [135.043793, 37.0], [161.023102, 31.0], [163.038895, 999.0], [163.111893, 11.0], [164.042099, 21.0], [175.039001, 11.0], [179.033707, 13.0], [207.101898, 30.0], [335.019287, 14.0], [369.154907, 23.0], [387.166107, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ampicillin (delta mass: 255.0911 Da; putative annotation: N/A; putative formula: C16H9N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_100_3-neg:scan:3650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347659", "EXTRACTSCAN": "26120", "SCANS": "26120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0059281000-4f01b97bf9203aa1adec"}, "peaks": [[199.908798, 42.0], [265.108612, 41.0], [272.090088, 93.0], [273.148987, 186.0], [274.055695, 258.0], [275.039398, 229.0], [283.098511, 66.0], [297.105713, 707.0], [319.156586, 54.0], [326.084808, 83.0], [327.075409, 560.0], [328.073792, 919.0], [329.094513, 646.0], [330.066986, 351.0], [331.133698, 48.0], [371.298706, 36.0], [374.875305, 50.0], [390.210693, 39.0], [403.336914, 39.0], [407.135101, 49.0], [408.063599, 44.0], [431.23291, 57.0], [432.262207, 36.0], [433.367706, 62.0], [467.240509, 79.0], [473.367096, 37.0], [482.450409, 89.0], [483.331085, 177.0], [486.869202, 90.0], [505.031403, 999.0], [505.884186, 57.0], [515.368103, 59.0], [520.520325, 48.0], [521.270996, 86.0], [543.255371, 134.0], [553.622986, 45.0], [554.376709, 38.0], [558.519775, 83.0], [559.275574, 109.0], [564.866211, 73.0], [566.877319, 55.0], [569.67218, 79.0], [570.71637, 41.0], [575.405823, 49.0], [584.322571, 137.0], [585.133911, 546.0], [586.116882, 59.0], [593.502319, 52.0], [602.739014, 118.0], [603.484375, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 250.0399 Da; putative annotation: N/A; putative formula: C12H11O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347660", "EXTRACTSCAN": "26121", "SCANS": "26121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-510a39c19e0a989e6fcf"}, "peaks": [[50.7024, 13.0], [57.193802, 15.0], [59.013599, 51.0], [71.013802, 107.0], [72.989799, 15.0], [72.992996, 160.0], [75.0084, 16.0], [79.957497, 19.0], [85.029404, 271.0], [87.008598, 20.0], [89.024498, 96.0], [95.013496, 41.0], [103.003601, 46.0], [113.016197, 23.0], [113.024399, 999.0], [113.032501, 31.0], [115.003502, 70.0], [120.776901, 15.0], [129.019196, 24.0], [131.035294, 34.0], [133.014496, 96.0], [157.013901, 51.0], [169.065002, 42.0], [170.8134, 20.0], [175.024597, 170.0], [184.687393, 19.0], [193.007797, 35.0], [193.035294, 82.0], [203.026993, 40.0], [205.042603, 55.0], [214.281906, 19.0], [219.022003, 37.0], [249.032898, 50.0], [249.111099, 28.0], [280.007294, 20.0], [387.240814, 70.0], [425.053101, 30.0], [425.188385, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Metoprolol acid (delta mass: 97.9775 Da; putative annotation: N/A; putative formula: CH-1N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D4_NEG:scan:3115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347661", "EXTRACTSCAN": "26122", "SCANS": "26122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0790000000-93b5447ef218118553fa"}, "peaks": [[95.049301, 19.0], [106.041702, 347.0], [107.0495, 244.0], [121.065102, 218.0], [123.044403, 44.0], [188.994904, 29.0], [222.148804, 999.0], [246.112, 11.0], [266.138306, 73.0], [304.094086, 16.0], [364.115692, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 602.051 Da; putative annotation: N/A; putative formula: C16H33N2O10P3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347662", "EXTRACTSCAN": "26123", "SCANS": "26123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4209000000-46a320022ac866b87009"}, "peaks": [[59.013901, 211.0], [71.014, 181.0], [72.993301, 33.0], [73.392097, 25.0], [76.623802, 24.0], [89.024803, 84.0], [101.024498, 58.0], [113.024803, 46.0], [116.216904, 25.0], [119.035202, 26.0], [179.050598, 123.0], [209.388504, 23.0], [212.244095, 24.0], [341.062286, 999.0], [373.433014, 25.0], [379.015686, 29.0], [506.554688, 28.0], [539.824219, 23.0], [596.906494, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Grevillic acid (delta mass: 358.1044 Da; putative annotation: N/A; putative formula: C13H19N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347663", "EXTRACTSCAN": "26124", "SCANS": "26124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-d83e1bfe56d7b6a13274"}, "peaks": [[72.991699, 10.0], [107.048897, 10.0], [133.028198, 47.0], [134.036194, 27.0], [135.0439, 999.0], [136.047302, 18.0], [161.0233, 133.0], [177.018295, 27.0], [178.026199, 15.0], [179.033905, 162.0], [197.044495, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 320.0766 Da; putative annotation: N/A; putative formula: C14H16N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:12116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347664", "EXTRACTSCAN": "26125", "SCANS": "26125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9560000000-6c150c772175b6574de8"}, "peaks": [[51.3755, 79.0], [57.518799, 76.0], [58.054401, 85.0], [58.9496, 85.0], [59.0131, 322.0], [59.151402, 74.0], [60.028702, 69.0], [60.301601, 81.0], [64.111397, 76.0], [71.0131, 319.0], [74.112999, 76.0], [87.008301, 126.0], [88.962799, 78.0], [89.023903, 468.0], [91.914497, 108.0], [96.335602, 84.0], [101.024002, 238.0], [112.985603, 218.0], [113.0242, 171.0], [119.034798, 204.0], [129.019104, 104.0], [129.824203, 87.0], [152.996094, 94.0], [179.055496, 117.0], [182.322006, 94.0], [196.764297, 103.0], [219.081497, 98.0], [220.676407, 90.0], [247.206894, 120.0], [267.775085, 99.0], [273.186188, 118.0], [291.196106, 999.0], [341.109497, 136.0], [445.270111, 100.0], [456.245697, 106.0], [608.276672, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-O-Cinnamoyl-6-O-p-coumaroyl-.beta.-D-glucopyranose (delta mass: 456.1236 Da; putative annotation: N/A; putative formula: C16H28N2O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8323:scan:394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347665", "EXTRACTSCAN": "26126", "SCANS": "26126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-ea2263cbbaf458dac594"}, "peaks": [[112.985497, 52.0], [117.0345, 54.0], [119.049896, 23.0], [145.029205, 999.0], [146.031006, 17.0], [147.045593, 14.0], [161.059998, 45.0], [163.039093, 94.0], [187.039093, 42.0], [189.053207, 15.0], [455.135986, 102.0], [456.137695, 14.0], [797.465881, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [6-Hydroxy-7-methyl-8-oxo-3-[(E)-prop-1-enyl]-5,6-dihydro-1H-isochromen-7-yl] 4-hydroxy-2-methoxy-6-methylbenzoate (delta mass: 522.2878 Da; putative annotation: N/A; putative formula: C26H42N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "921.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_GE5_01_8228:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347666", "EXTRACTSCAN": "26127", "SCANS": "26127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0990000000-dce6ca2b2b0e08cf1eb8"}, "peaks": [[106.0411, 15.0], [107.049797, 35.0], [109.029297, 13.0], [122.036797, 23.0], [135.0448, 209.0], [137.059906, 95.0], [147.080307, 21.0], [149.060196, 71.0], [161.059296, 24.0], [163.075699, 28.0], [173.097305, 22.0], [174.068298, 20.0], [175.075897, 124.0], [180.042206, 150.0], [181.049606, 172.0], [189.091797, 44.0], [202.060806, 14.0], [217.086594, 999.0], [218.0896, 53.0], [399.144104, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 368.0893 Da; putative annotation: N/A; putative formula: C15H21N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347667", "EXTRACTSCAN": "26128", "SCANS": "26128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4901000000-dd42d67e4782365fb0f1"}, "peaks": [[56.697102, 19.0], [59.012501, 274.0], [65.762703, 23.0], [71.008904, 32.0], [71.012497, 276.0], [73.146301, 20.0], [74.2444, 23.0], [75.8069, 25.0], [77.357903, 22.0], [82.895401, 22.0], [82.947998, 22.0], [85.027802, 26.0], [85.306801, 25.0], [89.023102, 452.0], [90.743202, 22.0], [92.107101, 25.0], [101.023102, 268.0], [108.020203, 120.0], [109.028397, 121.0], [109.287804, 23.0], [113.0233, 125.0], [114.836403, 23.0], [119.033798, 109.0], [125.0233, 127.0], [131.033997, 81.0], [137.023407, 999.0], [143.034103, 43.0], [149.044403, 30.0], [153.644196, 25.0], [161.045105, 57.0], [164.709793, 29.0], [165.018707, 71.0], [170.805695, 23.0], [176.375397, 27.0], [179.055893, 150.0], [221.066605, 84.0], [263.077911, 44.0], [293.088013, 48.0], [323.100891, 42.0], [369.098511, 217.0], [385.092987, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Catechin 7-apioside (delta mass: 422.1249 Da; putative annotation: N/A; putative formula: C17H26O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096818_n:scan:883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347668", "EXTRACTSCAN": "26129", "SCANS": "26129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0490000000-cb60ff2a84291a5d614e"}, "peaks": [[110.412498, 32.0], [112.984398, 49.0], [125.023102, 115.0], [137.0233, 190.0], [149.024399, 29.0], [151.039398, 40.0], [161.023407, 54.0], [179.034302, 60.0], [203.071106, 51.0], [205.050598, 47.0], [245.082596, 111.0], [289.072113, 999.0], [421.115814, 67.0], [449.110413, 33.0], [451.105408, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 18.0043 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "143.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_18_T10_NEG:scan:2614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347669", "EXTRACTSCAN": "26130", "SCANS": "26130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9400000000-f51f3def95477b13606b"}, "peaks": [[56.979198, 91.0], [56.979599, 149.0], [56.98, 163.0], [56.9804, 124.0], [57.033501, 146.0], [57.033901, 197.0], [57.034302, 186.0], [57.034698, 121.0], [59.012901, 95.0], [59.013302, 120.0], [59.013699, 100.0], [69.5952, 82.0], [71.012299, 98.0], [71.012802, 174.0], [71.013397, 214.0], [71.014, 189.0], [71.014503, 118.0], [85.027702, 119.0], [85.028397, 266.0], [85.029099, 412.0], [85.0299, 379.0], [85.030602, 225.0], [85.031403, 86.0], [86.148003, 84.0], [87.009102, 98.0], [87.009804, 81.0], [99.042397, 141.0], [99.043404, 461.0], [99.044296, 794.0], [99.045197, 999.0], [99.046204, 744.0], [99.047096, 415.0], [99.047997, 127.0], [99.938599, 88.0], [113.023903, 98.0], [113.025101, 113.0], [113.026199, 94.0], [125.036102, 98.0], [128.010696, 103.0], [128.011993, 108.0], [143.069504, 122.0], [143.071106, 158.0], [143.072693, 141.0], [143.074295, 85.0], [143.103302, 152.0], [143.104904, 379.0], [143.106598, 625.0], [143.1082, 660.0], [143.109802, 434.0], [143.111404, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cortisone (delta mass: 256.2418 Da; putative annotation: N/A; putative formula: C15H33N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P7_G1_G4:scan:416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347670", "EXTRACTSCAN": "26131", "SCANS": "26131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0209000000-d50d294556f0eed15c59"}, "peaks": [[109.065498, 25.0], [123.081299, 20.0], [125.060402, 22.0], [136.052597, 15.0], [137.060501, 115.0], [149.059998, 11.0], [156.990097, 11.0], [171.138702, 106.0], [172.141602, 11.0], [173.458694, 17.0], [253.141693, 15.0], [255.232697, 78.0], [257.154388, 23.0], [269.115814, 27.0], [301.180511, 206.0], [311.164886, 100.0], [329.175507, 999.0], [329.19281, 10.0], [341.175293, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 308.1105 Da; putative annotation: N/A; putative formula: C10H8N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347671", "EXTRACTSCAN": "26132", "SCANS": "26132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9710000000-fa6fcecf56dd8542db9c"}, "peaks": [[57.4175, 44.0], [57.503201, 47.0], [59.012501, 475.0], [60.081402, 43.0], [67.338402, 44.0], [71.012497, 445.0], [73.027901, 130.0], [73.241203, 42.0], [83.012299, 56.0], [85.027901, 200.0], [86.114998, 42.0], [87.007301, 76.0], [89.023003, 999.0], [91.800003, 93.0], [95.012398, 55.0], [97.027603, 55.0], [99.007004, 150.0], [101.023003, 634.0], [113.023003, 535.0], [116.927101, 66.0], [119.033501, 326.0], [121.686798, 55.0], [125.022598, 96.0], [131.033401, 109.0], [142.5905, 50.0], [143.033401, 106.0], [149.044693, 143.0], [152.962204, 46.0], [161.044296, 69.0], [169.213898, 49.0], [179.055496, 171.0], [180.704498, 41.0], [191.056198, 76.0], [193.070206, 74.0], [208.577393, 44.0], [221.066803, 237.0], [299.891388, 55.0], [300.378906, 74.0], [325.11319, 89.0], [339.326904, 46.0], [385.785797, 49.0], [408.661285, 56.0], [491.612396, 53.0], [588.499512, 97.0], [588.83551, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 635.5487 Da; putative annotation: N/A; putative formula: C39H73NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.605000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A8_Peach_Peach1:scan:4268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347672", "EXTRACTSCAN": "26133", "SCANS": "26133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0i-9510000000-7f6e20c0131cd89d7add"}, "peaks": [[59.013302, 999.0], [71.013199, 611.0], [72.9925, 39.0], [73.028603, 25.0], [83.013496, 24.0], [85.028999, 106.0], [86.060799, 14.0], [87.008301, 32.0], [89.0243, 762.0], [89.028999, 12.0], [94.995003, 12.0], [95.013397, 42.0], [98.0243, 10.0], [100.9608, 31.0], [101.024399, 602.0], [112.076698, 11.0], [113.024696, 321.0], [119.034897, 349.0], [131.035202, 37.0], [143.035004, 52.0], [149.044907, 28.0], [161.025101, 33.0], [161.046402, 37.0], [179.055405, 104.0], [219.029602, 15.0], [237.222107, 12.0], [278.249207, 96.0], [281.284607, 200.0], [309.281097, 44.0], [326.307587, 10.0], [327.287811, 74.0], [352.322815, 84.0], [588.539429, 175.0], [606.549072, 78.0], [768.599426, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 398.143 Da; putative annotation: N/A; putative formula: C18H27N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_64:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347673", "EXTRACTSCAN": "26134", "SCANS": "26134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7900000000-fc0dbee3f846d0558500"}, "peaks": [[57.034, 26.0], [59.013302, 61.0], [71.013496, 21.0], [73.0289, 75.0], [75.008301, 16.0], [83.013397, 14.0], [85.028999, 261.0], [87.007896, 14.0], [89.023903, 475.0], [95.013298, 121.0], [97.0289, 24.0], [99.008301, 81.0], [101.023903, 63.0], [103.003502, 18.0], [111.008499, 11.0], [113.023804, 999.0], [129.018997, 14.0], [131.034195, 23.0], [139.003204, 12.0], [143.034897, 16.0], [157.013702, 11.0], [161.045303, 52.0], [173.045303, 17.0], [175.024399, 120.0], [191.056198, 23.0], [233.067505, 21.0], [251.077393, 10.0], [293.090912, 11.0], [409.100403, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 198.1255 Da; putative annotation: 2-Hexylpentanedioic acid; putative formula: C11H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A8_Peach_Peach1:scan:1069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347674", "EXTRACTSCAN": "26135", "SCANS": "26135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9501000000-974268e4cb372e4c9e29"}, "peaks": [[50.721802, 62.0], [53.310299, 62.0], [59.013302, 999.0], [71.013199, 728.0], [73.029198, 119.0], [75.0084, 174.0], [80.046501, 79.0], [83.0494, 76.0], [85.0289, 97.0], [87.044502, 85.0], [89.0243, 672.0], [101.024399, 387.0], [111.0084, 114.0], [111.512703, 86.0], [113.024696, 158.0], [119.034897, 144.0], [123.045898, 111.0], [127.978203, 100.0], [132.990402, 109.0], [143.070908, 360.0], [155.107605, 167.0], [161.046402, 116.0], [173.084305, 84.0], [175.097397, 146.0], [217.108398, 119.0], [377.216705, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 92.099 Da; putative annotation: N/A; putative formula: C8H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:8215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347675", "EXTRACTSCAN": "26136", "SCANS": "26136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-8901100000-2b8f1b36856b1254cf0c"}, "peaks": [[59.0131, 288.0], [61.4958, 97.0], [71.013298, 363.0], [79.905296, 118.0], [80.426903, 118.0], [88.987602, 360.0], [89.024101, 999.0], [89.065903, 115.0], [91.086403, 102.0], [91.911697, 148.0], [91.914101, 215.0], [93.640198, 110.0], [100.088203, 118.0], [101.0242, 239.0], [113.024498, 223.0], [113.514801, 124.0], [117.877197, 153.0], [119.034698, 415.0], [121.029297, 196.0], [122.453499, 128.0], [128.543396, 156.0], [137.650406, 138.0], [161.045502, 142.0], [165.055405, 266.0], [169.014603, 132.0], [175.623199, 132.0], [179.056198, 156.0], [179.071304, 243.0], [189.898605, 146.0], [193.6819, 142.0], [223.167404, 119.0], [276.619598, 130.0], [300.999207, 144.0], [328.34549, 143.0], [367.116089, 324.0], [409.321106, 147.0], [409.925507, 137.0], [433.209686, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 201.1364 Da; putative annotation: N/A; putative formula: C10H19NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:8_1_clavu_M_SAMPLE_OE_5-Media_7_A8_Neg:scan:2257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347676", "EXTRACTSCAN": "26137", "SCANS": "26137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-4900000000-8922ea2bf448f6287c11"}, "peaks": [[78.957603, 76.0], [80.049004, 15.0], [81.033203, 73.0], [82.028397, 390.0], [82.952698, 456.0], [83.031601, 16.0], [84.044098, 46.0], [84.949799, 22.0], [85.028099, 56.0], [92.049103, 54.0], [94.028397, 110.0], [95.012299, 13.0], [96.968102, 16.0], [98.059601, 20.0], [107.036201, 44.0], [108.044098, 885.0], [109.028, 19.0], [109.047501, 36.0], [110.023399, 40.0], [110.049599, 13.0], [110.059502, 32.0], [111.043701, 12.0], [112.039001, 240.0], [113.042297, 14.0], [114.054703, 16.0], [116.070297, 13.0], [124.039101, 66.0], [126.054604, 54.0], [130.086105, 10.0], [134.023193, 12.0], [136.039093, 999.0], [137.042496, 42.0], [138.044601, 31.0], [171.005096, 21.0], [198.039902, 116.0], [200.0448, 11.0], [315.156006, 31.0], [357.091003, 11.0], [399.227203, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 42.9934 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347677", "EXTRACTSCAN": "26138", "SCANS": "26138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-6cac3a85b7a67b10d35f"}, "peaks": [[93.033203, 80.0], [121.028198, 61.0], [134.035904, 43.0], [139.038895, 60.0], [147.007401, 22.0], [149.023193, 999.0], [149.059296, 13.0], [150.026703, 51.0], [193.013199, 198.0], [193.048904, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 571.4778 Da; putative annotation: N/A; putative formula: C37H65NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.534000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P2_Aq-Org_Mixed_B6:scan:1675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347678", "EXTRACTSCAN": "26139", "SCANS": "26139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-9310000300-2e06f98f407076e314f6"}, "peaks": [[59.013599, 687.0], [71.013802, 410.0], [78.959, 999.0], [86.200203, 36.0], [89.024498, 276.0], [90.556702, 37.0], [101.0242, 233.0], [109.332397, 38.0], [110.984299, 43.0], [113.024101, 150.0], [119.0345, 187.0], [143.034897, 45.0], [168.042801, 177.0], [179.056305, 62.0], [225.223007, 66.0], [255.231796, 58.0], [269.900391, 43.0], [280.263489, 57.0], [283.264313, 47.0], [298.3992, 38.0], [307.814087, 46.0], [314.903687, 36.0], [318.944092, 36.0], [361.235687, 43.0], [407.259308, 48.0], [534.483582, 82.0], [563.205627, 43.0], [613.12793, 43.0], [690.560181, 147.0], [714.554382, 820.0], [750.533081, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 303.1221 Da; putative annotation: N/A; putative formula: C15H17N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:5073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347679", "EXTRACTSCAN": "26140", "SCANS": "26140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-e9444e981943512082cd"}, "peaks": [[59.0135, 16.0], [85.029297, 43.0], [93.034302, 39.0], [95.013603, 16.0], [99.008698, 18.0], [103.0037, 13.0], [113.024399, 258.0], [137.024399, 999.0], [145.061798, 60.0], [175.024597, 198.0], [302.114807, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 57.0208 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:27_st2a_1h:scan:2387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347680", "EXTRACTSCAN": "26141", "SCANS": "26141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3900000000-10c6c702892f1d73e775"}, "peaks": [[56.2696, 24.0], [58.028801, 25.0], [59.012699, 29.0], [61.987301, 42.0], [63.475101, 28.0], [63.623001, 23.0], [64.801201, 23.0], [65.013496, 45.0], [65.997498, 26.0], [67.029198, 194.0], [67.173302, 23.0], [68.0131, 37.0], [72.992104, 26.0], [73.011902, 24.0], [78.107101, 27.0], [78.745201, 25.0], [82.028603, 80.0], [92.0495, 33.0], [94.103996, 25.0], [95.023804, 65.0], [96.959198, 30.0], [98.023804, 31.0], [98.7015, 27.0], [105.382301, 24.0], [108.044502, 285.0], [109.039703, 999.0], [117.034798, 30.0], [120.044403, 32.0], [125.0345, 51.0], [126.539597, 27.0], [131.503098, 25.0], [136.050507, 63.0], [137.034393, 47.0], [137.986099, 65.0], [138.055206, 616.0], [155.035095, 40.0], [155.045502, 42.0], [166.069504, 26.0], [166.343994, 25.0], [182.021805, 36.0], [182.045303, 234.0], [182.055206, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 584.2245 Da; putative annotation: N/A; putative formula: C28H28N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347681", "EXTRACTSCAN": "26142", "SCANS": "26142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9800000000-bd393c286ff72b1aa5d3"}, "peaks": [[57.033199, 54.0], [59.012402, 143.0], [71.012497, 263.0], [72.9916, 172.0], [75.007202, 49.0], [77.4188, 47.0], [85.028, 678.0], [87.007103, 54.0], [89.022903, 129.0], [89.539597, 44.0], [91.793999, 89.0], [95.012398, 123.0], [103.0028, 55.0], [113.023102, 999.0], [115.002403, 47.0], [129.915405, 48.0], [133.012802, 85.0], [148.052307, 115.0], [159.116501, 161.0], [174.385193, 70.0], [175.023193, 127.0], [178.840393, 55.0], [214.987305, 48.0], [248.676605, 49.0], [339.109711, 48.0], [397.150085, 156.0], [537.126282, 65.0], [652.624512, 43.0], [759.247925, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N2-[2-(1H-Indol-3-yl)acetyl]-L-glutamine (delta mass: 2.8854 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:4427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347682", "EXTRACTSCAN": "26143", "SCANS": "26143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-4a1704d297e89c3617fc"}, "peaks": [[59.012501, 21.0], [71.012299, 13.0], [72.991501, 10.0], [74.023201, 12.0], [75.007301, 12.0], [79.956001, 42.0], [80.963799, 11.0], [82.028297, 10.0], [84.044098, 50.0], [85.028099, 19.0], [93.033096, 17.0], [101.070602, 38.0], [109.039398, 82.0], [113.023201, 11.0], [123.0439, 27.0], [124.005898, 12.0], [125.0345, 61.0], [127.040398, 11.0], [127.050003, 297.0], [128.033997, 109.0], [128.053894, 12.0], [130.065094, 29.0], [130.086105, 17.0], [133.028305, 12.0], [145.060699, 999.0], [146.063797, 58.0], [146.960098, 35.0], [151.038803, 13.0], [156.044403, 59.0], [196.037094, 10.0], [240.113693, 13.0], [258.124603, 23.0], [282.022003, 13.0], [302.114807, 81.0], [303.117615, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Dimethyluric acid (delta mass: 329.9476 Da; putative annotation: N/A; putative formula: C7H2N6O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 30 eV:scan:1076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347683", "EXTRACTSCAN": "26144", "SCANS": "26144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-ca32cba5de70b6428471"}, "peaks": [[110.034897, 54.0], [118.0289, 17.0], [123.005699, 16.0], [125.023598, 12.0], [136.037704, 41.0], [137.022003, 556.0], [138.001297, 38.0], [138.026001, 55.0], [160.840805, 61.0], [162.838303, 38.0], [164.987701, 11.0], [165.996201, 30.0], [180.027893, 999.0], [181.026901, 137.0], [182.029907, 12.0], [195.052002, 160.0], [196.054092, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 118.2 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_MOCK_24HRS_3_Lipid_033_NEG_23Nov16_Precious_HSS-T3_A924:scan:1957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347684", "EXTRACTSCAN": "26145", "SCANS": "26145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0690000000-d3167100c11ec7901ed8"}, "peaks": [[107.220802, 14.0], [124.775299, 51.0], [135.010101, 62.0], [142.1698, 57.0], [145.108597, 114.0], [151.165604, 87.0], [152.072601, 45.0], [165.327103, 87.0], [168.203201, 65.0], [169.3703, 56.0], [170.088898, 113.0], [171.143402, 26.0], [177.132095, 73.0], [180.108994, 52.0], [181.242096, 61.0], [185.048096, 26.0], [189.556702, 118.0], [193.136902, 261.0], [195.150894, 225.0], [207.221497, 31.0], [209.243103, 999.0], [210.223404, 44.0], [211.094803, 109.0], [223.252594, 66.0], [225.256699, 70.0], [226.367096, 519.0], [235.1147, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 478.0205 Da; putative annotation: N/A; putative formula: C14H25O8P3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_mix500_neg_CE90:scan:4234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347685", "EXTRACTSCAN": "26146", "SCANS": "26146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9210000000-834eae3fb112f233ee21"}, "peaks": [[64.006203, 68.0], [64.173798, 32.0], [65.014099, 56.0], [65.9981, 999.0], [70.153503, 28.0], [79.0299, 196.0], [80.689499, 32.0], [91.018898, 39.0], [97.016998, 38.0], [109.004402, 45.0], [110.012398, 31.0], [121.299301, 29.0], [125.035797, 67.0], [140.022995, 63.0], [155.046295, 124.0], [173.783493, 31.0], [207.705505, 96.0], [207.718002, 45.0], [212.196701, 26.0], [232.386093, 29.0], [281.280914, 30.0], [290.297699, 28.0], [291.715698, 29.0], [301.571899, 87.0], [316.464905, 34.0], [431.506104, 29.0], [469.115112, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 118.1568 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:1230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347686", "EXTRACTSCAN": "26147", "SCANS": "26147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-d80d8150eca2772eb566"}, "peaks": [[146.940399, 43.0], [157.070602, 35.0], [169.053101, 15.0], [171.049896, 27.0], [185.054504, 145.0], [187.018997, 42.0], [189.001602, 15.0], [199.090897, 43.0], [201.108093, 10.0], [203.103394, 13.0], [211.218201, 15.0], [213.140701, 12.0], [215.098206, 233.0], [221.126099, 11.0], [227.177597, 17.0], [229.185699, 25.0], [231.138397, 14.0], [235.079605, 71.0], [241.237503, 59.0], [243.170502, 41.0], [245.066895, 25.0], [249.235504, 57.0], [255.259705, 13.0], [257.119904, 82.0], [259.130615, 263.0], [260.161987, 31.0], [267.200012, 126.0], [271.095001, 24.0], [273.164612, 18.0], [275.072693, 60.0], [283.240814, 123.0], [285.225189, 999.0], [286.271515, 10.0], [288.066101, 259.0], [303.124115, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,5-dihydroxy-3,4-dihydro-2H-chromen-7-yl pentopyranoside (delta mass: 206.0584 Da; putative annotation: N/A; putative formula: C4H10N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347687", "EXTRACTSCAN": "26148", "SCANS": "26148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0890001000-771846deacde3f3727d8"}, "peaks": [[55.534901, 23.0], [62.2351, 21.0], [80.242996, 24.0], [81.033302, 22.0], [95.049301, 30.0], [96.7463, 23.0], [97.028397, 41.0], [105.595299, 21.0], [109.028297, 200.0], [110.0326, 21.0], [120.5467, 21.0], [121.028297, 32.0], [123.0439, 114.0], [125.0233, 220.0], [135.044006, 33.0], [137.023102, 271.0], [149.023697, 63.0], [151.039093, 110.0], [155.093796, 24.0], [159.057404, 23.0], [160.015594, 41.0], [161.023697, 121.0], [161.059097, 43.0], [163.039703, 35.0], [164.010696, 35.0], [165.0186, 122.0], [167.034195, 25.0], [175.038406, 159.0], [179.034103, 166.0], [187.039505, 74.0], [188.047302, 27.0], [189.017502, 30.0], [193.050903, 39.0], [203.034897, 23.0], [203.070602, 229.0], [204.052505, 23.0], [204.072906, 43.0], [205.049805, 161.0], [206.054901, 25.0], [221.081802, 32.0], [227.071594, 36.0], [245.082001, 321.0], [246.084198, 46.0], [285.039215, 25.0], [289.071899, 999.0], [289.265808, 26.0], [290.074585, 187.0], [337.09201, 68.0], [451.125, 34.0], [627.173401, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-O-(3-((6-Deoxyhexopyranosyl)oxy)-27-hydroxy-27,28-dioxoolean-12-en-28-yl)hexopyranose (delta mass: 794.4429 Da; putative annotation: N/A; putative formula: C35H71O17P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1587.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347688", "EXTRACTSCAN": "26149", "SCANS": "26149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000090000-2f185a778faf31516e23"}, "peaks": [[455.352997, 15.0], [587.395386, 999.0], [588.398621, 389.0], [589.401794, 57.0], [629.405823, 11.0], [749.446777, 24.0], [750.452881, 12.0], [793.437683, 77.0], [794.441589, 32.0], [1587.88501, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 127.0418 Da; putative annotation: N/A; putative formula: C9H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:2718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347689", "EXTRACTSCAN": "26150", "SCANS": "26150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9510000000-42d1642cb3054ea67f63"}, "peaks": [[50.8834, 64.0], [55.6208, 68.0], [56.962898, 67.0], [57.441299, 74.0], [59.012501, 715.0], [65.452202, 62.0], [71.012497, 414.0], [89.022903, 999.0], [91.796898, 236.0], [91.8032, 126.0], [101.022903, 243.0], [102.255798, 76.0], [113.023003, 123.0], [114.054398, 111.0], [115.392502, 77.0], [118.064697, 84.0], [119.033501, 138.0], [121.283203, 67.0], [121.578598, 71.0], [122.0849, 77.0], [126.030998, 148.0], [130.086594, 80.0], [141.018402, 116.0], [151.976593, 66.0], [176.118103, 78.0], [181.898804, 104.0], [183.189896, 80.0], [212.946701, 179.0], [227.139603, 196.0], [244.098206, 130.0], [248.272202, 77.0], [306.790894, 83.0], [433.417206, 81.0], [468.277893, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 720.1678 Da; putative annotation: N/A; putative formula: C40H34O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1079.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:3661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347690", "EXTRACTSCAN": "26151", "SCANS": "26151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-7af879144c80ddb9d983"}, "peaks": [[123.043999, 25.0], [133.028397, 44.0], [135.044098, 71.0], [161.023499, 999.0], [162.026901, 20.0], [179.034195, 137.0], [197.044907, 305.0], [359.077301, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305746 Rosmarinic acid (delta mass: 1080.2507 Da; putative annotation: N/A; putative formula: C64H32N12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1439.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347691", "EXTRACTSCAN": "26152", "SCANS": "26152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-a03b1e6ffc1922e982d1"}, "peaks": [[109.028, 15.0], [123.043701, 18.0], [133.028198, 78.0], [135.043793, 124.0], [161.023193, 999.0], [162.026505, 32.0], [179.033798, 141.0], [187.038895, 17.0], [197.044495, 228.0], [255.065796, 19.0], [297.076111, 12.0], [341.066193, 40.0], [359.076813, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid (delta mass: 166.0995 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_D2:scan:1420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347692", "EXTRACTSCAN": "26153", "SCANS": "26153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-6ef7a868e4ac190dc409"}, "peaks": [[57.033901, 26.0], [97.065804, 81.0], [123.081802, 36.0], [125.097298, 999.0], [139.1129, 12.0], [169.086594, 10.0], [183.102707, 12.0], [187.097595, 63.0], [353.197296, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 271.1501 Da; putative annotation: N/A; putative formula: C8H17N9O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:7429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347693", "EXTRACTSCAN": "26154", "SCANS": "26154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-7901000000-d6dc354209062d4ae9ab"}, "peaks": [[59.013302, 536.0], [60.016701, 20.0], [71.013397, 473.0], [71.015198, 33.0], [72.0168, 23.0], [83.013496, 23.0], [85.029404, 55.0], [87.008598, 27.0], [89.0242, 999.0], [90.027702, 52.0], [93.034401, 96.0], [101.024399, 382.0], [102.027702, 24.0], [113.024498, 282.0], [114.027802, 26.0], [119.035103, 358.0], [119.330498, 20.0], [120.038696, 23.0], [123.008904, 43.0], [125.024597, 169.0], [126.028099, 20.0], [127.544098, 19.0], [131.035004, 33.0], [137.024399, 226.0], [139.076599, 44.0], [143.035095, 84.0], [149.0457, 33.0], [161.045502, 87.0], [165.0923, 27.0], [169.014206, 507.0], [170.018005, 32.0], [179.035004, 20.0], [179.056198, 143.0], [180.059906, 22.0], [185.024704, 23.0], [223.134293, 27.0], [226.892502, 19.0], [241.144501, 90.0], [253.6996, 21.0], [287.750214, 21.0], [300.998901, 29.0], [312.428314, 19.0], [313.056488, 227.0], [341.50531, 18.0], [348.473602, 21.0], [403.198212, 112.0], [403.221497, 19.0], [404.200287, 40.0], [418.037994, 19.0], [429.905609, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 38.0629 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:SF_12C_WT1_NEG:scan:4172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347694", "EXTRACTSCAN": "26155", "SCANS": "26155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-5900000000-d649f64143ceb346fdc1"}, "peaks": [[50.394501, 95.0], [59.0135, 274.0], [71.013603, 274.0], [89.024498, 809.0], [96.970001, 125.0], [101.024101, 153.0], [113.024101, 150.0], [116.0718, 352.0], [119.034897, 258.0], [122.184303, 93.0], [124.781403, 94.0], [129.1035, 156.0], [143.035599, 113.0], [173.092804, 999.0], [173.127304, 105.0], [179.055206, 115.0], [214.044296, 102.0], [217.028595, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Val (delta mass: 162.0522 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347695", "EXTRACTSCAN": "26156", "SCANS": "26156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0920000000-fd704744f7af366347d1"}, "peaks": [[59.012402, 18.0], [65.451599, 10.0], [71.012398, 17.0], [73.027901, 28.0], [73.039299, 23.0], [74.023201, 11.0], [75.094803, 11.0], [78.957298, 16.0], [91.800499, 13.0], [101.022903, 21.0], [114.090797, 18.0], [116.070297, 399.0], [116.078796, 13.0], [121.275299, 11.0], [121.7369, 14.0], [126.905602, 10.0], [127.085999, 18.0], [129.102005, 171.0], [141.102203, 15.0], [157.918793, 10.0], [158.081497, 12.0], [171.077103, 19.0], [173.092102, 999.0], [181.766296, 14.0], [181.825806, 12.0], [185.092499, 16.0], [215.103607, 25.0], [217.118896, 139.0], [222.065308, 12.0], [245.113602, 220.0], [289.139893, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 44.0473 Da; putative annotation: N/A; putative formula: H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_F3:scan:1187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347696", "EXTRACTSCAN": "26157", "SCANS": "26157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3931000000-8db6307fd16c83daf3c6"}, "peaks": [[52.0783, 24.0], [54.823299, 28.0], [57.033798, 50.0], [57.1936, 25.0], [59.013199, 182.0], [62.590801, 37.0], [67.061699, 31.0], [73.028801, 40.0], [75.008003, 75.0], [80.456299, 30.0], [83.049797, 30.0], [85.028702, 48.0], [87.986, 33.0], [88.045502, 32.0], [90.138199, 34.0], [95.049599, 35.0], [97.065598, 32.0], [100.977798, 34.0], [121.0298, 43.0], [125.097298, 160.0], [145.086807, 74.0], [149.060699, 999.0], [155.108002, 60.0], [157.087402, 99.0], [163.076508, 99.0], [171.103195, 113.0], [185.118103, 76.0], [187.097794, 249.0], [199.098694, 55.0], [201.113297, 198.0], [207.103806, 58.0], [215.128998, 116.0], [217.107697, 158.0], [224.181503, 37.0], [225.1138, 60.0], [229.109406, 62.0], [279.197388, 39.0], [283.582397, 34.0], [287.2229, 49.0], [313.113708, 35.0], [313.142609, 161.0], [332.277802, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 178.0365 Da; putative annotation: N/A; putative formula: C10H11O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:6652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347697", "EXTRACTSCAN": "26158", "SCANS": "26158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-3690000000-2df612faee28773a54d7"}, "peaks": [[50.120602, 43.0], [51.028702, 52.0], [51.474499, 41.0], [54.246201, 42.0], [54.257301, 43.0], [60.229801, 50.0], [61.868, 45.0], [69.946297, 49.0], [78.299004, 44.0], [83.631104, 48.0], [85.500603, 50.0], [87.628899, 47.0], [88.819702, 50.0], [91.600197, 47.0], [91.912804, 85.0], [92.151497, 51.0], [99.008598, 58.0], [100.736504, 53.0], [104.700401, 47.0], [109.429001, 52.0], [128.625793, 63.0], [133.029999, 77.0], [135.029907, 124.0], [137.024506, 67.0], [150.032394, 102.0], [161.024399, 478.0], [162.027603, 81.0], [178.027496, 126.0], [179.034698, 63.0], [181.050507, 83.0], [187.663605, 50.0], [205.014694, 123.0], [207.030304, 97.0], [210.053406, 109.0], [219.1017, 57.0], [223.025696, 111.0], [237.040894, 229.0], [237.771103, 59.0], [269.066589, 999.0], [269.080688, 102.0], [270.070312, 146.0], [276.998901, 84.0], [313.056885, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-[(6,8-Dihydroxy-7-methoxy-3-methyl-1-oxo-3,4-dihydroisochromen-4-yl)oxy]-4,8-dihydroxy-7-methoxy-3-methyl-3,4-dihydroisochromen-1-one (delta mass: 462.1142 Da; putative annotation: N/A; putative formula: C13H33N6P3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C9_RC9_01_3167:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347698", "EXTRACTSCAN": "26159", "SCANS": "26159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-0090000000-ec16d864e819a962dbf6"}, "peaks": [[151.041397, 24.0], [162.998703, 11.0], [178.997406, 13.0], [180.005905, 12.0], [180.041702, 12.0], [193.051193, 18.0], [205.013397, 12.0], [206.022095, 808.0], [207.027893, 18.0], [221.045502, 831.0], [222.050095, 46.0], [224.032806, 538.0], [225.035995, 14.0], [239.056793, 999.0], [240.058701, 40.0], [461.107513, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.2669 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347699", "EXTRACTSCAN": "26160", "SCANS": "26160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9600000000-822a620156897f6e39cc"}, "peaks": [[59.012402, 722.0], [71.012398, 530.0], [73.028, 13.0], [83.012398, 11.0], [85.028, 28.0], [87.007301, 38.0], [89.023003, 999.0], [95.012398, 28.0], [101.023003, 406.0], [113.023003, 336.0], [119.0336, 408.0], [125.022797, 11.0], [131.0336, 63.0], [143.033707, 87.0], [149.044403, 36.0], [161.044296, 73.0], [179.055099, 162.0], [341.108398, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 547.4367 Da; putative annotation: N/A; putative formula: C30H62NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "726.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_PLANK_NEG:scan:6116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347700", "EXTRACTSCAN": "26161", "SCANS": "26161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000g-9660016200-16c024aa2221fbc9b6a6"}, "peaks": [[59.013901, 488.0], [65.389198, 52.0], [65.977303, 45.0], [71.013702, 305.0], [89.0243, 559.0], [101.024597, 238.0], [113.024803, 187.0], [119.035202, 324.0], [143.034897, 59.0], [149.009995, 46.0], [179.056503, 127.0], [197.191193, 85.0], [243.197403, 62.0], [253.217697, 174.0], [259.345093, 48.0], [281.247894, 54.0], [298.238892, 671.0], [386.167786, 45.0], [472.132996, 56.0], [510.450592, 78.0], [516.072021, 47.0], [528.461182, 134.0], [639.26532, 49.0], [690.514709, 999.0], [726.359009, 237.0], [726.497681, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 160.064 Da; putative annotation: N/A; putative formula: C9H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:2142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347701", "EXTRACTSCAN": "26162", "SCANS": "26162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-2900000000-8f259e625aed41478b71"}, "peaks": [[80.049004, 15.0], [81.033096, 84.0], [82.028297, 399.0], [83.048798, 10.0], [84.0075, 15.0], [84.043999, 33.0], [85.027901, 52.0], [92.049004, 46.0], [94.028297, 121.0], [95.012299, 16.0], [96.0439, 14.0], [98.0597, 21.0], [107.036102, 54.0], [108.043999, 950.0], [109.027901, 26.0], [110.023201, 34.0], [110.0597, 34.0], [111.043602, 15.0], [112.038902, 247.0], [116.070198, 11.0], [124.039001, 80.0], [126.054703, 49.0], [134.023499, 14.0], [136.039001, 999.0], [141.044495, 23.0], [159.055099, 139.0], [198.039902, 104.0], [242.187698, 12.0], [271.174011, 21.0], [328.187897, 16.0], [358.202393, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 691.6527 Da; putative annotation: N/A; putative formula: C45H89NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.709000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:Lilian_Hemp_Blank_NEG:scan:6235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347702", "EXTRACTSCAN": "26163", "SCANS": "26163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9401310000-024ae79792b5f76916e1"}, "peaks": [[57.4795, 115.0], [59.014099, 965.0], [71.014099, 635.0], [88.315903, 104.0], [89.024597, 999.0], [101.0252, 498.0], [102.198303, 113.0], [113.0252, 331.0], [119.036003, 349.0], [168.352005, 112.0], [279.702789, 128.0], [365.381409, 455.0], [411.384705, 210.0], [466.427612, 871.0], [504.220703, 195.0], [505.223694, 224.0], [708.653381, 136.0], [870.523926, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-O-(3-((6-Deoxyhexopyranosyl)oxy)-27-hydroxy-27,28-dioxoolean-12-en-28-yl)hexopyranose (delta mass: 795.4455 Da; putative annotation: N/A; putative formula: C47H61N3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1588.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347703", "EXTRACTSCAN": "26164", "SCANS": "26164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000090000-a2c0ca28d4706b784954"}, "peaks": [[455.353699, 16.0], [587.39563, 999.0], [588.398926, 377.0], [589.401428, 55.0], [629.406921, 10.0], [749.446472, 22.0], [750.449585, 11.0], [793.437683, 73.0], [794.441284, 35.0], [1587.887451, 89.0], [1588.88623, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 464.1098 Da; putative annotation: N/A; putative formula: C19H21N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347704", "EXTRACTSCAN": "26165", "SCANS": "26165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q0-9760000000-baeb5f3f95ba0836c551"}, "peaks": [[57.033001, 68.0], [59.012501, 316.0], [68.996597, 24.0], [71.012398, 133.0], [72.9916, 104.0], [73.028, 36.0], [75.007202, 147.0], [85.028099, 999.0], [86.031403, 23.0], [87.007202, 102.0], [89.023003, 156.0], [95.012497, 252.0], [96.958504, 23.0], [99.007401, 246.0], [101.023003, 32.0], [103.002296, 55.0], [109.015701, 28.0], [109.028198, 48.0], [111.007599, 27.0], [113.023003, 931.0], [115.002296, 49.0], [117.017799, 94.0], [123.043297, 29.0], [129.017899, 64.0], [135.0439, 217.0], [136.047501, 36.0], [136.987, 23.0], [137.023102, 57.0], [145.060501, 26.0], [146.045197, 34.0], [147.026901, 26.0], [159.043701, 26.0], [161.023102, 142.0], [163.002396, 47.0], [175.023697, 110.0], [175.038605, 42.0], [179.033997, 75.0], [197.044403, 88.0], [229.823502, 26.0], [255.028503, 142.0], [267.030212, 31.0], [269.04599, 42.0], [283.024811, 365.0], [284.032104, 741.0], [285.039886, 483.0], [301.034607, 72.0], [417.060608, 57.0], [440.573486, 24.0], [463.105804, 36.0], [588.444824, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 182.0934 Da; putative annotation: N/A; putative formula: C10H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347705", "EXTRACTSCAN": "26166", "SCANS": "26166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1900000000-6412adf72d1eb0e7dc8d"}, "peaks": [[59.012402, 38.0], [71.012497, 43.0], [72.991699, 125.0], [78.957603, 95.0], [85.028198, 85.0], [89.022903, 26.0], [91.799004, 25.0], [93.032898, 41.0], [95.012497, 42.0], [96.958702, 40.0], [99.007103, 25.0], [101.023102, 41.0], [102.249702, 27.0], [108.020302, 367.0], [109.028198, 458.0], [111.043701, 23.0], [113.023003, 37.0], [119.048698, 22.0], [121.028503, 21.0], [123.007401, 36.0], [123.0439, 41.0], [133.028198, 52.0], [135.0439, 365.0], [136.047699, 25.0], [137.022705, 55.0], [137.0961, 95.0], [149.023605, 23.0], [151.039093, 40.0], [152.0103, 999.0], [152.994507, 26.0], [153.018204, 400.0], [155.106598, 195.0], [160.0159, 46.0], [161.023102, 310.0], [163.038605, 49.0], [175.039307, 105.0], [179.033707, 83.0], [181.459702, 23.0], [184.249893, 25.0], [193.0495, 40.0], [197.044998, 46.0], [199.095993, 23.0], [203.069901, 26.0], [217.050003, 49.0], [229.0495, 28.0], [273.040985, 23.0], [315.072601, 82.0], [335.222107, 70.0], [479.156189, 64.0], [497.166504, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 139.0195 Da; putative annotation: N/A; putative formula: C6H6NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347706", "EXTRACTSCAN": "26167", "SCANS": "26167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-fe6f5a719538ac478206"}, "peaks": [[52.671799, 16.0], [55.018902, 22.0], [59.013901, 999.0], [65.144897, 15.0], [67.000198, 13.0], [71.013901, 204.0], [73.029503, 64.0], [73.218697, 14.0], [78.401802, 15.0], [83.013901, 15.0], [85.029404, 77.0], [89.024498, 18.0], [98.958099, 15.0], [99.008598, 27.0], [101.024498, 80.0], [113.024399, 74.0], [114.056396, 19.0], [143.0354, 72.0], [159.012405, 15.0], [159.028702, 29.0], [161.045593, 183.0], [192.024597, 35.0], [205.814896, 16.0], [210.1297, 17.0], [213.825302, 29.0], [213.845398, 22.0], [215.900406, 15.0], [304.810608, 44.0], [308.874512, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Palmitoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 250.2303 Da; putative annotation: N/A; putative formula: C17H30O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.509000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegf:scan:817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347707", "EXTRACTSCAN": "26168", "SCANS": "26168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9120000000-ca34522cc39d0f3d9b9f"}, "peaks": [[62.963902, 36.0], [78.959099, 999.0], [96.969803, 13.0], [122.001602, 74.0], [140.012207, 129.0], [152.996201, 16.0], [255.233597, 77.0], [256.236786, 14.0], [267.233612, 123.0], [268.237213, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 452.0955 Da; putative annotation: N/A; putative formula: C20H20O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347708", "EXTRACTSCAN": "26169", "SCANS": "26169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-a087278fde4923a4b3f5"}, "peaks": [[59.013599, 13.0], [85.029404, 38.0], [93.0345, 36.0], [95.013802, 14.0], [99.008904, 15.0], [103.0037, 18.0], [113.024399, 259.0], [137.024307, 999.0], [175.024597, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 422.2888 Da; putative annotation: N/A; putative formula: C22H38N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.314000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SIR12b:scan:8152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347709", "EXTRACTSCAN": "26170", "SCANS": "26170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rb-9500030000-3ab7b13befea40e88b57"}, "peaks": [[55.0173, 19.0], [57.032902, 52.0], [59.012299, 89.0], [66.370399, 45.0], [68.996696, 16.0], [69.0326, 19.0], [71.012199, 411.0], [72.991402, 82.0], [73.027901, 52.0], [73.660301, 14.0], [75.007103, 550.0], [75.011398, 24.0], [78.957703, 22.0], [83.012299, 57.0], [85.027802, 591.0], [87.007103, 182.0], [89.022797, 51.0], [92.191498, 45.0], [95.012199, 67.0], [96.958298, 35.0], [97.027702, 18.0], [99.007202, 208.0], [101.022903, 161.0], [103.002098, 16.0], [111.007301, 31.0], [113.014603, 22.0], [113.022903, 824.0], [113.030998, 26.0], [115.001999, 83.0], [117.0177, 47.0], [125.0233, 22.0], [129.017502, 32.0], [150.2966, 15.0], [152.994598, 79.0], [156.961395, 20.0], [157.013, 47.0], [159.028503, 22.0], [161.044403, 34.0], [173.044998, 18.0], [175.023697, 114.0], [218.034805, 24.0], [241.011093, 33.0], [281.246887, 41.0], [315.050415, 21.0], [351.010498, 38.0], [381.057495, 34.0], [387.871002, 16.0], [421.282715, 18.0], [597.094727, 22.0], [597.31311, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 233.33 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:AZ_38_AZ_Serum_HILIC_NEG_2:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347710", "EXTRACTSCAN": "26171", "SCANS": "26171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9200100000-286bb202f0548f9032e0"}, "peaks": [[58.197701, 17.0], [61.987999, 105.0], [62.787601, 20.0], [79.903801, 19.0], [79.957397, 999.0], [80.965202, 187.0], [96.257103, 23.0], [99.926102, 43.0], [102.076401, 23.0], [126.9048, 29.0], [132.045502, 39.0], [142.606796, 20.0], [150.388199, 26.0], [160.842102, 29.0], [162.839203, 117.0], [164.836304, 90.0], [175.172302, 31.0], [192.620804, 29.0], [212.002304, 128.0], [251.046097, 27.0], [326.08371, 25.0], [401.342804, 42.0], [413.28241, 26.0], [445.333496, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 680.3082 Da; putative annotation: N/A; putative formula: C37H36N12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347711", "EXTRACTSCAN": "26172", "SCANS": "26172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-8690200000-9359cd67f43ef83334d0"}, "peaks": [[59.014099, 465.0], [64.846199, 32.0], [71.014099, 343.0], [76.359497, 33.0], [85.029602, 61.0], [89.024803, 681.0], [97.611801, 38.0], [99.045898, 39.0], [101.025002, 272.0], [113.025002, 223.0], [119.035599, 304.0], [161.134399, 296.0], [179.057007, 134.0], [187.112198, 44.0], [205.124207, 747.0], [249.114594, 999.0], [252.689896, 34.0], [272.728699, 33.0], [286.879303, 49.0], [429.178101, 313.0], [439.991211, 37.0], [445.554291, 43.0], [474.057495, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-QUINOLINECARBOXYLIC ACID (delta mass: 28.0524 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:3912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347712", "EXTRACTSCAN": "26173", "SCANS": "26173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1910000000-214587715900a62ef7ec"}, "peaks": [[48.209, 42.0], [49.615101, 40.0], [51.265301, 41.0], [64.650299, 45.0], [66.286797, 40.0], [67.928101, 41.0], [128.108398, 67.0], [154.020996, 101.0], [156.103104, 999.0], [170.714005, 45.0], [172.031403, 84.0], [200.026093, 77.0], [200.092804, 74.0], [200.129395, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindoleacetic acid; LC-tDDA; CE10 (delta mass: 569.157 Da; putative annotation: N/A; putative formula: C38H25N3O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:2940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347713", "EXTRACTSCAN": "26174", "SCANS": "26174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-4900000000-95ee78b75fb5f1139661"}, "peaks": [[74.007301, 173.0], [76.022903, 26.0], [86.061699, 691.0], [126.038597, 15.0], [144.048599, 999.0], [146.064301, 541.0], [190.052704, 178.0], [335.111389, 20.0], [379.100311, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 716.3846 Da; putative annotation: N/A; putative formula: C33H56N4O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.441000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:Blank_NEG_1:scan:5908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347714", "EXTRACTSCAN": "26175", "SCANS": "26175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9410400040-62ce0fb29b35d3943283"}, "peaks": [[53.6749, 131.0], [59.013901, 999.0], [64.7127, 117.0], [71.014, 492.0], [88.505203, 128.0], [89.024498, 798.0], [101.024803, 327.0], [113.025398, 228.0], [119.035301, 402.0], [119.589401, 131.0], [121.251404, 117.0], [164.098801, 130.0], [179.059006, 118.0], [210.828506, 125.0], [221.118805, 141.0], [253.2173, 211.0], [337.349487, 181.0], [438.395203, 818.0], [439.395691, 449.0], [677.590576, 135.0], [801.54303, 142.0], [857.653687, 212.0], [858.662476, 165.0], [859.666504, 442.0], [895.615906, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 655.5771 Da; putative annotation: N/A; putative formula: C40H73N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "834.633000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:LI_pooledQC_mid_191102221842:scan:1812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347715", "EXTRACTSCAN": "26176", "SCANS": "26176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kj9-9324000200-95b466c6aed8af55090b"}, "peaks": [[58.0009, 36.0], [59.008701, 999.0], [71.0084, 697.0], [72.011803, 27.0], [72.0401, 33.0], [72.988098, 54.0], [73.024498, 30.0], [78.954803, 613.0], [83.010201, 34.0], [85.026199, 124.0], [89.021599, 542.0], [95.012398, 46.0], [96.968597, 55.0], [99.924797, 36.0], [101.023499, 357.0], [113.023598, 230.0], [116.927597, 75.0], [119.034103, 209.0], [131.034195, 32.0], [143.034302, 85.0], [152.995102, 147.0], [161.044693, 58.0], [179.055405, 150.0], [183.011093, 72.0], [241.011703, 78.0], [253.217606, 46.0], [255.232895, 197.0], [256.235809, 29.0], [279.233398, 32.0], [281.248901, 163.0], [281.285004, 242.0], [282.288788, 34.0], [283.264496, 128.0], [297.152802, 38.0], [301.217407, 27.0], [303.233002, 248.0], [304.237488, 52.0], [305.248413, 82.0], [309.279999, 30.0], [325.184509, 298.0], [326.187988, 61.0], [327.289886, 100.0], [382.333008, 494.0], [383.335999, 117.0], [419.256409, 34.0], [608.56427, 53.0], [626.574524, 43.0], [788.627197, 552.0], [789.631226, 240.0], [790.631409, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 688.3302 Da; putative annotation: 4-((1E,3E)-5-((6-O-(6-Deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl)oxy)-3-methylpenta-1,3-dien-1-yl)-3,5,5-trimethylcyclohex-3-en-1-yl .beta.-D-glucopyranoside; putative formula: C33H52O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38LM_BESC-351-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run263:scan:3248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347716", "EXTRACTSCAN": "26177", "SCANS": "26177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5109000000-d8524f578ebd8143f52e"}, "peaks": [[58.005299, 16.0], [59.013199, 763.0], [71.013298, 162.0], [72.992599, 23.0], [73.0289, 23.0], [83.013397, 25.0], [85.029297, 51.0], [89.0242, 108.0], [95.013702, 19.0], [101.024498, 115.0], [113.024498, 62.0], [119.034897, 22.0], [163.112701, 27.0], [207.102402, 26.0], [341.06601, 13.0], [387.166107, 999.0], [388.169189, 62.0], [389.181488, 817.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 222.1256 Da; putative annotation: 3-(Hepta-1,3-dienyl)hexanedioic acid; putative formula: C13H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347717", "EXTRACTSCAN": "26178", "SCANS": "26178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-9500000000-ef143db5362089707b94"}, "peaks": [[55.018101, 81.0], [57.033798, 112.0], [59.0131, 162.0], [61.987499, 17.0], [65.038803, 37.0], [69.033798, 20.0], [71.013199, 175.0], [72.9925, 82.0], [73.011002, 34.0], [73.0289, 49.0], [74.023903, 11.0], [75.008202, 17.0], [79.956703, 83.0], [83.0131, 16.0], [84.021202, 39.0], [85.029099, 608.0], [86.032501, 34.0], [87.0084, 10.0], [92.084702, 20.0], [93.034203, 999.0], [94.037697, 74.0], [95.013603, 111.0], [96.959396, 26.0], [98.060997, 12.0], [99.008698, 29.0], [103.003601, 13.0], [113.024498, 742.0], [114.027901, 18.0], [116.050797, 12.0], [121.029099, 17.0], [121.065903, 15.0], [131.034698, 34.0], [133.065903, 33.0], [148.053101, 15.0], [150.056107, 206.0], [175.024704, 132.0], [193.035706, 11.0], [194.045898, 324.0], [195.048706, 33.0], [202.108704, 12.0], [316.156311, 10.0], [318.174011, 12.0], [396.110901, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 338.1 Da; putative annotation: N/A; putative formula: C16H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347718", "EXTRACTSCAN": "26179", "SCANS": "26179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-5276a07343f7f8727232"}, "peaks": [[72.991699, 68.0], [117.033203, 12.0], [123.0438, 20.0], [133.028305, 62.0], [134.036194, 33.0], [135.0439, 236.0], [149.059296, 10.0], [160.015396, 30.0], [161.0233, 999.0], [162.026596, 31.0], [175.039093, 93.0], [179.033997, 204.0], [193.049698, 46.0], [197.044601, 122.0], [285.040009, 15.0], [323.076904, 26.0], [337.092804, 55.0], [359.075714, 12.0], [499.124786, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 364.1166 Da; putative annotation: N/A; putative formula: C11H20N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098416_n:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347719", "EXTRACTSCAN": "26180", "SCANS": "26180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08p1-7493210000-7f0737ee461c6535eee2"}, "peaks": [[59.012402, 970.0], [71.012398, 699.0], [72.991699, 58.0], [83.048401, 57.0], [85.028, 119.0], [87.007401, 85.0], [89.023003, 980.0], [96.958603, 59.0], [101.023201, 242.0], [109.064499, 138.0], [113.022797, 136.0], [131.033905, 118.0], [137.023605, 69.0], [151.038895, 194.0], [153.054596, 174.0], [157.086105, 68.0], [179.071198, 77.0], [181.049606, 159.0], [182.053207, 132.0], [183.065796, 173.0], [188.365997, 54.0], [195.065201, 129.0], [227.092697, 88.0], [235.0961, 64.0], [245.082108, 107.0], [245.118896, 62.0], [246.127106, 130.0], [248.105194, 188.0], [260.105194, 299.0], [263.128906, 999.0], [275.129303, 831.0], [277.108093, 107.0], [278.116913, 69.0], [287.1297, 77.0], [293.108398, 57.0], [293.139313, 209.0], [295.154694, 121.0], [305.140289, 133.0], [307.118988, 259.0], [308.126007, 98.0], [313.143402, 111.0], [323.152008, 229.0], [337.128693, 170.0], [349.130402, 196.0], [367.140411, 101.0], [381.122803, 57.0], [425.181885, 108.0], [425.2341, 53.0], [499.18219, 712.0], [543.172424, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of IAN - 40.0 eV (delta mass: 43.9269 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A45M_Neg_MS2_rep1:scan:1117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347720", "EXTRACTSCAN": "26181", "SCANS": "26181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-6900000000-df183187a6312ae11c40"}, "peaks": [[55.018398, 12.0], [57.0341, 14.0], [59.013401, 20.0], [67.018501, 999.0], [73.0289, 11.0], [95.049301, 14.0], [98.955803, 25.0], [109.065102, 55.0], [111.008003, 599.0], [111.080704, 93.0], [114.950699, 35.0], [122.036499, 11.0], [125.023697, 14.0], [127.0756, 11.0], [137.060104, 30.0], [137.096405, 23.0], [142.945694, 40.0], [146.437805, 12.0], [154.997894, 135.0], [155.070602, 192.0], [155.106995, 24.0], [198.987305, 30.0], [199.060104, 83.0], [199.075699, 15.0], [199.096497, 63.0], [199.111801, 16.0], [199.132904, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385196-01![(E,2R)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] acetate (delta mass: 372.2223 Da; putative annotation: N/A; putative formula: C23H33O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E8_BE8_01_3274:scan:490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347721", "EXTRACTSCAN": "26182", "SCANS": "26182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0020900000-4999160bd4167e70c0b6"}, "peaks": [[137.094894, 22.0], [151.128098, 16.0], [181.001495, 19.0], [183.990097, 18.0], [199.078201, 13.0], [208.993301, 57.0], [213.058594, 76.0], [213.782501, 47.0], [222.542099, 22.0], [228.080902, 21.0], [238.035904, 15.0], [246.044495, 11.0], [263.29071, 10.0], [263.347992, 16.0], [264.054108, 102.0], [264.942596, 16.0], [403.167694, 999.0], [404.170013, 109.0], [404.350311, 16.0], [405.170685, 15.0], [444.122711, 40.0], [460.988312, 19.0], [463.187286, 193.0], [463.264587, 13.0], [689.165527, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromotryptamine (delta mass: 104.0007 Da; putative annotation: N/A; putative formula: C5N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301330_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_No-Blank_Neg:scan:3925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347722", "EXTRACTSCAN": "26183", "SCANS": "26183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9043000000-8836a187819c065da85d"}, "peaks": [[73.805099, 14.0], [78.9179, 999.0], [80.915703, 42.0], [84.500099, 12.0], [108.989799, 14.0], [184.186798, 14.0], [197.028793, 11.0], [204.988495, 17.0], [216.988998, 92.0], [219.478394, 25.0], [219.505096, 38.0], [236.994904, 63.0], [240.990402, 14.0], [254.985992, 95.0], [257.005188, 14.0], [260.996796, 11.0], [262.986389, 12.0], [269.081787, 23.0], [280.983887, 21.0], [285.114288, 12.0], [290.985901, 19.0], [298.156494, 36.0], [300.991913, 32.0], [303.159393, 19.0], [320.978607, 29.0], [340.9823, 111.0], [341.052887, 63.0], [341.135101, 20.0], [341.176086, 152.0], [341.272308, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 (delta mass: 296.2078 Da; putative annotation: N/A; putative formula: C12H24N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:12145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347723", "EXTRACTSCAN": "26184", "SCANS": "26184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0906500000-c066df11bf4f5f57890c"}, "peaks": [[109.023697, 78.0], [110.022903, 131.0], [114.053398, 281.0], [160.840195, 143.0], [195.114197, 805.0], [210.073105, 109.0], [263.173096, 41.0], [362.242004, 999.0], [370.2146, 48.0], [406.231415, 932.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 162.8604 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.917000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347724", "EXTRACTSCAN": "26185", "SCANS": "26185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05aa-9650000000-9e6b4da4bb9432800ec6"}, "peaks": [[59.012402, 689.0], [60.0158, 158.0], [68.646103, 11.0], [71.012398, 511.0], [72.0158, 163.0], [85.028, 19.0], [86.031502, 10.0], [87.007202, 40.0], [88.010696, 12.0], [89.023003, 999.0], [90.026299, 325.0], [95.012497, 17.0], [101.023003, 371.0], [102.026398, 185.0], [113.023003, 256.0], [114.026398, 201.0], [119.0336, 362.0], [120.037003, 204.0], [131.033707, 57.0], [132.037003, 27.0], [143.033798, 64.0], [144.037201, 64.0], [149.044601, 28.0], [161.0448, 55.0], [162.048096, 49.0], [179.054993, 119.0], [180.058502, 122.0], [239.884796, 132.0], [245.876694, 37.0], [255.916199, 134.0], [257.895813, 102.0], [261.890198, 18.0], [263.886993, 38.0], [271.874695, 27.0], [281.895691, 631.0], [299.906311, 795.0], [341.794708, 58.0], [342.111115, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 237.76 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.869000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347725", "EXTRACTSCAN": "26186", "SCANS": "26186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-3921000000-8df8dea948c0f2c5490e"}, "peaks": [[53.494801, 77.0], [58.302299, 68.0], [59.012402, 220.0], [61.986801, 92.0], [63.170101, 66.0], [67.861801, 83.0], [70.656898, 73.0], [71.012299, 210.0], [71.121201, 63.0], [89.023003, 387.0], [101.022903, 366.0], [102.955498, 999.0], [112.984299, 587.0], [113.0233, 91.0], [119.033798, 166.0], [125.023102, 187.0], [133.704498, 89.0], [137.875, 88.0], [169.015198, 85.0], [170.943802, 119.0], [179.055298, 123.0], [194.058395, 142.0], [209.081497, 308.0], [238.931198, 421.0], [248.961807, 87.0], [306.917206, 191.0], [323.098389, 180.0], [343.140808, 135.0], [546.813171, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 256.2761 Da; putative annotation: N/A; putative formula: C13H32N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:2385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347726", "EXTRACTSCAN": "26187", "SCANS": "26187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lg0-4901000000-1b16a836937e336a47df"}, "peaks": [[51.7113, 25.0], [53.336201, 30.0], [59.012402, 352.0], [60.596802, 23.0], [71.012398, 329.0], [76.091499, 24.0], [85.028099, 54.0], [87.007301, 474.0], [87.043701, 179.0], [89.023003, 385.0], [97.399101, 25.0], [100.596397, 28.0], [101.023003, 556.0], [101.059402, 54.0], [103.002602, 37.0], [113.023003, 189.0], [115.075104, 924.0], [118.701897, 26.0], [119.033897, 254.0], [122.269501, 26.0], [125.023102, 73.0], [129.090897, 999.0], [143.0336, 94.0], [143.105194, 29.0], [157.123093, 81.0], [179.055298, 65.0], [239.985001, 31.0], [254.285599, 28.0], [305.087891, 490.0], [323.098785, 78.0], [354.706207, 32.0], [389.326813, 82.0], [416.030701, 39.0], [421.169891, 47.0], [435.189606, 43.0], [551.381226, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of IAN - 40.0 eV (delta mass: 44.0358 Da; putative annotation: N/A; putative formula: CH4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089688:DOM_Interlab_LCMS_Lab13_A15M_Neg_MS2_rep3_raw:scan:323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347727", "EXTRACTSCAN": "26188", "SCANS": "26188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-7900000000-f1bc782351fa70402231"}, "peaks": [[52.2701, 22.0], [52.990101, 25.0], [57.034199, 43.0], [57.187901, 23.0], [67.0186, 999.0], [71.235802, 22.0], [72.992897, 68.0], [73.061203, 21.0], [76.549103, 27.0], [77.586899, 21.0], [77.695297, 21.0], [78.898003, 25.0], [83.049797, 37.0], [84.795898, 22.0], [86.867401, 23.0], [94.279198, 22.0], [96.871696, 22.0], [97.869499, 26.0], [98.9562, 63.0], [109.065498, 31.0], [111.003998, 22.0], [111.0084, 530.0], [111.081299, 97.0], [114.951401, 93.0], [115.039497, 25.0], [137.060501, 46.0], [137.096603, 65.0], [142.946396, 56.0], [153.091293, 43.0], [154.997696, 135.0], [155.071198, 93.0], [173.361496, 25.0], [173.367599, 44.0], [173.376205, 127.0], [186.211304, 27.0], [199.061401, 66.0], [199.097595, 304.0], [199.535797, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,5-Trihydroxy-4-(((2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl)oxy)cyclohexanecarboxylic acid (delta mass: 390.1088 Da; putative annotation: N/A; putative formula: C17H27O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347728", "EXTRACTSCAN": "26189", "SCANS": "26189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901000000-0994dbded300b9496168"}, "peaks": [[81.0336, 14.0], [93.038803, 30.0], [111.050201, 11.0], [127.039398, 10.0], [134.037903, 112.0], [135.042496, 26.0], [137.0233, 27.0], [149.0634, 29.0], [155.034302, 37.0], [173.046097, 999.0], [174.044205, 21.0], [193.050293, 192.0], [211.076294, 14.0], [215.027802, 26.0], [233.044296, 10.0], [249.039993, 11.0], [257.046906, 12.0], [367.107391, 192.0], [368.111603, 20.0], [387.132904, 11.0], [389.086914, 72.0], [563.145874, 34.0], [583.117004, 11.0], [583.149902, 15.0], [757.19812, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 579.4863 Da; putative annotation: N/A; putative formula: C35H65NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "758.542000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E8_NEG:scan:7049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347729", "EXTRACTSCAN": "26190", "SCANS": "26190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9300020400-66f9f68b4d1ec07ab062"}, "peaks": [[55.017502, 24.0], [55.990799, 13.0], [56.2407, 11.0], [56.781399, 11.0], [57.033298, 15.0], [58.0047, 17.0], [58.996899, 11.0], [59.012501, 956.0], [59.165199, 21.0], [71.012398, 467.0], [72.991699, 26.0], [76.144501, 13.0], [78.903099, 13.0], [79.173302, 48.0], [83.012497, 25.0], [85.028099, 74.0], [87.007202, 14.0], [89.023003, 268.0], [95.012604, 29.0], [96.779701, 61.0], [101.023003, 209.0], [103.083702, 11.0], [113.023102, 101.0], [119.033203, 182.0], [129.847702, 14.0], [143.0336, 35.0], [153.042099, 11.0], [161.0448, 34.0], [164.117096, 13.0], [179.054901, 98.0], [211.205597, 79.0], [228.673004, 17.0], [245.0634, 13.0], [257.212311, 40.0], [355.986694, 12.0], [450.696991, 17.0], [532.473083, 366.0], [533.469421, 15.0], [550.482605, 122.0], [591.907776, 13.0], [712.536316, 999.0], [713.539185, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 149.9253 Da; putative annotation: N/A; putative formula: C2H-2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347730", "EXTRACTSCAN": "26191", "SCANS": "26191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6292000000-e37e8133a4f73b87ad55"}, "peaks": [[79.957603, 518.0], [80.9655, 433.0], [82.961197, 73.0], [88.0952, 69.0], [89.583801, 65.0], [96.960197, 77.0], [110.118202, 57.0], [111.181, 60.0], [116.799698, 61.0], [171.000198, 145.0], [193.990799, 105.0], [197.875107, 71.0], [201.857803, 65.0], [212.000702, 102.0], [212.665604, 61.0], [217.817093, 68.0], [237.979904, 240.0], [256.608185, 61.0], [281.969788, 999.0], [290.836487, 70.0], [361.496796, 77.0], [361.926392, 200.0], [361.969299, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 41.0365 Da; putative annotation: N/A; putative formula: CH3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:Wash_post_sample36_Neg:scan:2059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347731", "EXTRACTSCAN": "26192", "SCANS": "26192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3900000000-2c56a863ac97a6e00662"}, "peaks": [[72.455902, 20.0], [76.045898, 21.0], [77.853897, 20.0], [79.028397, 21.0], [81.044403, 68.0], [82.028503, 48.0], [82.039597, 159.0], [82.047302, 22.0], [83.023499, 254.0], [85.039299, 44.0], [92.926903, 91.0], [94.039597, 41.0], [107.048798, 999.0], [108.043503, 21.0], [109.039497, 267.0], [109.047401, 28.0], [109.050499, 36.0], [110.0233, 49.0], [110.034599, 79.0], [121.050499, 21.0], [123.044098, 45.0], [123.054802, 27.0], [124.0504, 58.0], [133.039001, 33.0], [136.015594, 41.0], [147.706604, 21.0], [151.039597, 149.0], [151.050201, 53.0], [151.061096, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 189.0422 Da; putative annotation: N/A; putative formula: C10H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096962_n:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347732", "EXTRACTSCAN": "26193", "SCANS": "26193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8900000000-609200fe1c9027352c79"}, "peaks": [[50.4216, 18.0], [50.878101, 22.0], [53.558102, 20.0], [59.012402, 429.0], [71.012398, 283.0], [78.957703, 62.0], [85.028, 50.0], [85.725899, 24.0], [89.023003, 468.0], [96.958801, 185.0], [96.968102, 99.0], [101.023003, 266.0], [113.023003, 132.0], [113.275803, 24.0], [119.033798, 151.0], [126.903099, 26.0], [144.044296, 999.0], [146.059601, 56.0], [188.034805, 51.0], [229.820404, 24.0], [232.887405, 27.0], [270.834015, 43.0], [274.470398, 27.0], [302.936707, 34.0], [332.7995, 48.0], [350.803589, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine (delta mass: 62.9936 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.554000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_31_NEG_fotoquimica_escuro_controle3_0min:scan:4020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347733", "EXTRACTSCAN": "26194", "SCANS": "26194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090200100-f8cf9ceca0c494a4687e"}, "peaks": [[61.991299, 16.0], [267.273804, 32.0], [280.356995, 22.0], [280.387512, 11.0], [281.25119, 999.0], [282.255096, 97.0], [446.303314, 120.0], [447.311798, 10.0], [464.315613, 198.0], [465.318695, 22.0], [599.481323, 27.0], [655.553711, 16.0], [728.526184, 38.0], [728.562622, 116.0], [728.597717, 51.0], [729.54657, 16.0], [731.578003, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HIAA - 40.0 eV (delta mass: 208.0581 Da; putative annotation: N/A; putative formula: C7H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:1199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347734", "EXTRACTSCAN": "26195", "SCANS": "26195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0910000000-98cc94b86307994c5cc0"}, "peaks": [[116.050598, 16.0], [118.066299, 14.0], [128.050705, 223.0], [131.037704, 41.0], [144.045502, 757.0], [146.061203, 999.0], [146.066498, 13.0], [156.045395, 22.0], [172.040497, 99.0], [173.496506, 13.0], [174.056107, 145.0], [202.050095, 17.0], [202.078796, 158.0], [202.096603, 15.0], [202.100906, 19.0], [218.045898, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 159.9894 Da; putative annotation: N/A; putative formula: CHN6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:6881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347735", "EXTRACTSCAN": "26196", "SCANS": "26196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1980000000-dd5c2a6e0dd7f8f90784"}, "peaks": [[51.262299, 30.0], [53.461899, 30.0], [54.501598, 30.0], [57.188202, 33.0], [71.486702, 31.0], [73.634804, 32.0], [80.434402, 28.0], [91.914597, 51.0], [100.933601, 32.0], [101.0242, 95.0], [119.050102, 96.0], [122.395897, 30.0], [125.024498, 53.0], [133.361099, 45.0], [135.029907, 181.0], [135.044998, 72.0], [136.311295, 35.0], [145.029495, 37.0], [149.009293, 115.0], [149.024094, 65.0], [151.039902, 59.0], [163.0401, 124.0], [169.013794, 84.0], [173.024307, 37.0], [177.019196, 153.0], [181.051102, 37.0], [182.3974, 35.0], [183.030197, 41.0], [187.130707, 43.0], [189.092606, 55.0], [191.034698, 202.0], [192.006195, 171.0], [201.018707, 57.0], [218.993195, 227.0], [221.008896, 168.0], [227.188797, 40.0], [251.019608, 999.0], [252.022598, 161.0], [253.035004, 51.0], [264.998505, 40.0], [284.535614, 38.0], [286.190491, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 599.5173 Da; putative annotation: N/A; putative formula: C41H65N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.573000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082613:GIMap_P1_SI_Aq-Org_Mixed_C5:scan:1681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347736", "EXTRACTSCAN": "26197", "SCANS": "26197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ae9-9422000200-b02ad41ff263442b9345"}, "peaks": [[57.5131, 20.0], [59.013699, 999.0], [62.2887, 20.0], [71.013802, 507.0], [72.993301, 22.0], [77.750504, 22.0], [78.959, 21.0], [85.029404, 45.0], [86.454597, 22.0], [87.008904, 31.0], [89.024399, 464.0], [101.024498, 354.0], [113.024498, 160.0], [119.035103, 217.0], [123.636497, 22.0], [161.045502, 26.0], [171.130905, 20.0], [179.056503, 182.0], [205.236603, 22.0], [225.222305, 267.0], [253.217804, 33.0], [255.233398, 92.0], [271.229187, 85.0], [292.812286, 24.0], [301.334808, 20.0], [314.268585, 34.0], [326.27121, 426.0], [329.441803, 26.0], [377.204712, 22.0], [732.567383, 574.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 298.1053 Da; putative annotation: N/A; putative formula: C14H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097057_n:scan:748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347737", "EXTRACTSCAN": "26198", "SCANS": "26198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-22f0a36a8cad36de348c"}, "peaks": [[50.5243, 38.0], [52.464802, 37.0], [56.009499, 39.0], [58.941502, 35.0], [59.012402, 225.0], [66.734497, 46.0], [71.012398, 232.0], [81.876503, 43.0], [85.027702, 41.0], [85.064201, 98.0], [89.023003, 345.0], [101.022903, 170.0], [104.460899, 52.0], [105.852203, 56.0], [113.022903, 220.0], [119.0336, 140.0], [121.829002, 47.0], [125.023201, 166.0], [131.070099, 999.0], [143.033493, 81.0], [155.176498, 60.0], [158.487701, 46.0], [161.044098, 59.0], [179.055801, 98.0], [244.972107, 48.0], [251.515305, 48.0], [273.105194, 54.0], [323.100098, 95.0], [325.880798, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 14.0156 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6C:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347738", "EXTRACTSCAN": "26199", "SCANS": "26199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-329cd69b262bcbfd9082"}, "peaks": [[116.050301, 71.0], [128.050507, 42.0], [132.0448, 20.0], [144.045197, 65.0], [146.060806, 999.0], [146.066696, 12.0], [162.055801, 33.0], [172.040207, 104.0], [204.066101, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-(5'-ADENOSYL)-L-HOMOCYSTEINE (delta mass: 37.9757 Da; putative annotation: N/A; putative formula: C2H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_E:scan:2304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347739", "EXTRACTSCAN": "26200", "SCANS": "26200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-d7c7f52dd426110fb0be"}, "peaks": [[59.012299, 14.0], [71.012604, 23.0], [74.989601, 27.0], [86.989502, 35.0], [99.924202, 18.0], [115.919403, 37.0], [116.9272, 38.0], [119.015701, 25.0], [134.046097, 999.0], [135.0504, 71.0], [171.951904, 16.0], [176.037704, 22.0], [188.037704, 40.0], [217.977905, 12.0], [248.059799, 22.0], [285.985413, 29.0], [383.114502, 78.0], [384.118286, 25.0], [385.114105, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1204.4167 Da; putative annotation: N/A; putative formula: C50H68N12O19S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1379.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B3:scan:853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347740", "EXTRACTSCAN": "26201", "SCANS": "26201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5900000000-e4d163e274b62aea9364"}, "peaks": [[71.014099, 189.0], [73.029999, 77.0], [85.0298, 327.0], [87.009003, 114.0], [89.025002, 40.0], [95.014, 112.0], [101.024803, 52.0], [103.040802, 18.0], [113.024902, 999.0], [115.004303, 33.0], [120.284203, 17.0], [131.035904, 59.0], [141.046799, 20.0], [143.037399, 16.0], [157.014801, 86.0], [161.046295, 51.0], [173.046295, 57.0], [175.025497, 94.0], [186.187897, 18.0], [275.079407, 19.0], [301.886902, 19.0], [335.099792, 40.0], [361.113312, 20.0], [391.126495, 19.0], [465.13031, 24.0], [539.161194, 102.0], [701.21582, 107.0], [719.238281, 43.0], [879.300171, 33.0], [881.27887, 46.0], [1041.361816, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 304.0365 Da; putative annotation: N/A; putative formula: C10H12N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_16:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347741", "EXTRACTSCAN": "26202", "SCANS": "26202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9410000000-0698036ad71cad4899f3"}, "peaks": [[50.8279, 40.0], [52.030201, 33.0], [59.009602, 75.0], [59.012402, 999.0], [63.6409, 43.0], [65.518799, 41.0], [71.012398, 741.0], [72.991699, 63.0], [78.362198, 45.0], [83.516296, 43.0], [85.028198, 84.0], [89.023003, 926.0], [95.012703, 62.0], [101.023003, 614.0], [113.023003, 351.0], [119.0336, 388.0], [172.935898, 41.0], [177.999496, 46.0], [179.055405, 63.0], [189.055099, 98.0], [220.398102, 43.0], [267.066803, 91.0], [275.611908, 45.0], [277.051392, 55.0], [278.91391, 120.0], [289.071503, 49.0], [295.059906, 216.0], [303.027191, 89.0], [306.788208, 47.0], [321.041809, 129.0], [415.101807, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 208.085 Da; putative annotation: N/A; putative formula: C10H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:9_1_clavu_M_SAMPLE_OE_5-Media_7_A9_Neg:scan:2148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347742", "EXTRACTSCAN": "26203", "SCANS": "26203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-1900000000-b3caf2d42d4fdde01430"}, "peaks": [[72.007401, 28.0], [81.032898, 47.0], [82.028099, 270.0], [82.952301, 22.0], [84.0438, 29.0], [85.027802, 33.0], [92.048897, 35.0], [94.028099, 83.0], [98.059799, 13.0], [107.036003, 36.0], [108.0438, 629.0], [109.027901, 14.0], [110.023102, 34.0], [110.059502, 29.0], [111.043503, 11.0], [112.038696, 167.0], [124.038696, 53.0], [126.017998, 14.0], [126.054497, 38.0], [136.038895, 704.0], [147.043701, 174.0], [164.070404, 999.0], [198.039795, 90.0], [207.076797, 98.0], [220.022202, 24.0], [264.01239, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 197.0794 Da; putative annotation: N/A; putative formula: C10H16NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347743", "EXTRACTSCAN": "26204", "SCANS": "26204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9200000000-796db02878e13327ae21"}, "peaks": [[61.663799, 25.0], [66.586899, 24.0], [66.7005, 26.0], [78.954803, 38.0], [78.959099, 999.0], [82.029602, 38.0], [86.358498, 26.0], [91.869499, 33.0], [96.969704, 124.0], [98.024597, 49.0], [104.928497, 34.0], [107.036102, 31.0], [108.600403, 28.0], [113.287201, 27.0], [134.047699, 122.0], [183.969604, 41.0], [199.964798, 35.0], [248.508194, 32.0], [322.164886, 30.0], [346.056305, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-ClPFPECA-0-2 (delta mass: 71.9999 Da; putative annotation: N/A; putative formula: C6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.912000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087735:DOM_Interlab-LCMS_Lab04_QC_mix_Neg_MS2_rep1:scan:1792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347744", "EXTRACTSCAN": "26205", "SCANS": "26205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-6656291000-e97bb966368ebc2606cd"}, "peaks": [[50.4137, 75.0], [50.853901, 56.0], [55.178501, 52.0], [57.7262, 61.0], [59.364399, 64.0], [67.370598, 56.0], [69.5336, 61.0], [71.045502, 63.0], [82.439301, 67.0], [85.602501, 78.0], [86.437599, 59.0], [88.999001, 72.0], [100.615601, 62.0], [104.715698, 73.0], [109.337303, 61.0], [130.846695, 66.0], [133.514297, 61.0], [147.7052, 65.0], [148.345901, 68.0], [159.104706, 72.0], [171.752808, 72.0], [173.569397, 68.0], [200.954193, 108.0], [220.218201, 64.0], [236.457703, 73.0], [240.949905, 71.0], [249.116196, 67.0], [260.006012, 64.0], [293.961304, 73.0], [295.886414, 67.0], [366.941315, 570.0], [385.110107, 73.0], [386.445007, 72.0], [451.485901, 77.0], [471.10849, 65.0], [490.269196, 79.0], [492.593903, 72.0], [532.926514, 999.0], [678.655579, 74.0], [698.913818, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.6667 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.723000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347745", "EXTRACTSCAN": "26206", "SCANS": "26206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-54ed92a187474edfff0b"}, "peaks": [[41.001701, 94.0], [43.018299, 118.0], [44.020401, 47.0], [44.994598, 148.0], [45.998402, 47.0], [55.017399, 47.0], [59.011002, 781.0], [60.013901, 216.0], [61.019699, 47.0], [69.033798, 47.0], [70.801201, 47.0], [71.011803, 797.0], [72.016098, 118.0], [73.027397, 999.0], [74.031197, 156.0], [75.032097, 94.0], [79.016899, 71.0], [81.034698, 47.0], [83.012604, 186.0], [84.020798, 47.0], [85.028603, 118.0], [86.030701, 47.0], [87.005898, 94.0], [88.755402, 47.0], [89.021797, 818.0], [90.028397, 256.0], [91.025902, 176.0], [95.012001, 47.0], [97.028, 393.0], [98.034302, 118.0], [99.0345, 118.0], [101.024803, 631.0], [102.024498, 94.0], [103.026299, 118.0], [113.026398, 151.0], [114.023697, 138.0], [115.040398, 144.0], [117.0448, 47.0], [119.034302, 118.0], [120.036102, 71.0], [121.040604, 47.0], [125.018501, 47.0], [127.026901, 47.0], [132.037796, 47.0], [143.037201, 47.0], [144.037292, 47.0], [161.042603, 71.0], [162.042892, 47.0], [163.053497, 47.0], [222.072601, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 556.3986 Da; putative annotation: N/A; putative formula: C32H60O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:PDA_1mgmL_neg:scan:1662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347746", "EXTRACTSCAN": "26207", "SCANS": "26207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9551001000-18eaa53a04d04ffb8684"}, "peaks": [[59.012798, 549.0], [71.012802, 319.0], [75.060501, 85.0], [82.985703, 91.0], [89.0233, 527.0], [89.766296, 90.0], [101.023201, 306.0], [113.023598, 132.0], [116.396301, 99.0], [116.406998, 101.0], [119.033897, 196.0], [179.055695, 111.0], [217.706604, 999.0], [257.305115, 97.0], [303.148285, 201.0], [538.870422, 94.0], [621.484314, 103.0], [623.287415, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spiraeoside (delta mass: 176.047 Da; putative annotation: N/A; putative formula: C10H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347747", "EXTRACTSCAN": "26208", "SCANS": "26208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0609000000-22c9c724089936fd0acb"}, "peaks": [[65.001801, 14.0], [72.991501, 15.0], [83.012299, 11.0], [91.798203, 22.0], [107.012497, 37.0], [109.028099, 19.0], [121.028397, 32.0], [133.028107, 12.0], [134.036301, 21.0], [135.0439, 77.0], [137.0233, 11.0], [151.002502, 349.0], [160.015396, 49.0], [161.023499, 55.0], [165.018097, 11.0], [175.002701, 46.0], [175.038895, 55.0], [178.997604, 62.0], [179.034103, 34.0], [193.013397, 12.0], [193.049606, 13.0], [197.045197, 13.0], [255.0298, 13.0], [299.019501, 10.0], [300.027191, 170.0], [301.034912, 999.0], [302.038086, 47.0], [315.050598, 73.0], [323.076508, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 366.2415 Da; putative annotation: N/A; putative formula: C22H38S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample5_1295_SN_1LNEG:scan:3362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347748", "EXTRACTSCAN": "26209", "SCANS": "26209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9310010000-3ee5765b5dce6fc8b6a2"}, "peaks": [[54.212002, 52.0], [58.0051, 53.0], [59.012798, 999.0], [71.012703, 154.0], [73.028297, 122.0], [80.963997, 140.0], [85.028397, 119.0], [87.512802, 70.0], [89.023399, 269.0], [101.023399, 188.0], [102.475899, 55.0], [103.038902, 210.0], [119.034302, 90.0], [127.039299, 63.0], [129.129196, 57.0], [131.078094, 49.0], [163.060806, 66.0], [222.3694, 128.0], [225.007797, 131.0], [229.178696, 60.0], [261.765015, 72.0], [529.231506, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 387.1685 Da; putative annotation: N/A; putative formula: C21H25NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F10:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347749", "EXTRACTSCAN": "26210", "SCANS": "26210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9415020000-4e55b2f9f0fd0abfb5d7"}, "peaks": [[50.404499, 51.0], [52.662701, 48.0], [59.013302, 590.0], [64.842201, 57.0], [71.013496, 448.0], [71.016701, 67.0], [73.028999, 123.0], [83.013901, 85.0], [85.029297, 96.0], [86.1185, 69.0], [87.008301, 91.0], [89.0242, 696.0], [101.024498, 428.0], [113.024399, 198.0], [119.034798, 127.0], [122.0383, 81.0], [138.303207, 71.0], [165.055298, 174.0], [175.378296, 64.0], [179.056793, 83.0], [203.831207, 76.0], [209.316406, 62.0], [218.805801, 63.0], [225.214401, 65.0], [263.624603, 70.0], [311.908813, 66.0], [326.11319, 82.0], [327.712708, 67.0], [341.135712, 79.0], [343.148987, 85.0], [346.142487, 135.0], [361.165985, 999.0], [523.217529, 731.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 554.4625 Da; putative annotation: N/A; putative formula: C28H58N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.519000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Nov_m15:scan:1681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347750", "EXTRACTSCAN": "26211", "SCANS": "26211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9324000000-a6a8d23b8b070913ad28"}, "peaks": [[58.000999, 37.0], [59.008701, 919.0], [60.012001, 18.0], [71.0084, 582.0], [72.988098, 51.0], [73.024696, 14.0], [78.954803, 999.0], [85.0261, 82.0], [87.006203, 56.0], [89.021599, 500.0], [95.012299, 35.0], [96.968597, 14.0], [101.023499, 349.0], [113.023598, 195.0], [119.034103, 259.0], [124.999901, 68.0], [131.033997, 43.0], [143.034103, 58.0], [149.044205, 12.0], [152.9953, 59.0], [161.045105, 46.0], [168.042297, 149.0], [179.055695, 127.0], [225.222, 185.0], [226.2258, 37.0], [241.216599, 14.0], [253.2173, 33.0], [255.2332, 303.0], [256.236298, 54.0], [257.228912, 12.0], [271.22821, 81.0], [281.248596, 56.0], [282.252106, 41.0], [283.240692, 84.0], [301.217102, 181.0], [302.221313, 35.0], [303.232697, 239.0], [304.235992, 52.0], [326.270111, 558.0], [327.233185, 271.0], [327.273102, 102.0], [328.238098, 62.0], [423.286102, 58.0], [447.289795, 15.0], [552.500183, 36.0], [570.51178, 36.0], [673.52948, 164.0], [674.533875, 37.0], [732.568298, 150.0], [733.559082, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 30.0316 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060149:scan:2820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347751", "EXTRACTSCAN": "26212", "SCANS": "26212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0900000000-d36a259fe31099e98328"}, "peaks": [[99.084702, 40.0], [111.160698, 20.0], [135.057999, 61.0], [139.031799, 11.0], [141.073105, 22.0], [153.154999, 639.0], [154.078003, 18.0], [155.059097, 242.0], [167.127502, 24.0], [171.057999, 459.0], [172.123901, 13.0], [173.082993, 11.0], [179.129807, 16.0], [185.060898, 198.0], [186.103699, 17.0], [197.070007, 999.0], [198.069901, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 563.1503 Da; putative annotation: N/A; putative formula: C23H25N5O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-NEB12a:scan:4962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347752", "EXTRACTSCAN": "26213", "SCANS": "26213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2290000000-0cb6163ac3ce75f1d7ff"}, "peaks": [[57.033001, 16.0], [85.027901, 258.0], [92.191902, 27.0], [129.017899, 27.0], [134.0457, 16.0], [147.028397, 28.0], [156.965805, 11.0], [179.033707, 20.0], [191.018707, 178.0], [206.067596, 22.0], [209.029404, 999.0], [371.061798, 20.0], [382.100891, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 525.4759 Da; putative annotation: N/A; putative formula: C32H63NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "704.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_B1_NEG:scan:6475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347753", "EXTRACTSCAN": "26214", "SCANS": "26214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9564000000-8eeaf42d7b3c6a1a7503"}, "peaks": [[59.013901, 758.0], [63.583698, 59.0], [71.013901, 491.0], [80.211403, 53.0], [83.030502, 52.0], [83.611, 58.0], [89.0243, 772.0], [101.024399, 395.0], [104.781403, 49.0], [113.0243, 272.0], [115.264297, 49.0], [119.034798, 397.0], [138.979797, 68.0], [179.057098, 78.0], [211.206497, 278.0], [253.217102, 715.0], [254.220398, 497.0], [257.213501, 146.0], [287.114807, 65.0], [306.997589, 60.0], [312.254913, 999.0], [328.808502, 54.0], [542.47821, 160.0], [686.455383, 151.0], [704.528015, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 120.0207 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:2834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347754", "EXTRACTSCAN": "26215", "SCANS": "26215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0700900000-96d3be93203bc39e700e"}, "peaks": [[71.013199, 18.0], [85.029198, 19.0], [93.0345, 34.0], [101.024101, 21.0], [108.021698, 97.0], [109.029404, 63.0], [113.0243, 18.0], [136.016296, 14.0], [137.024307, 128.0], [152.011398, 369.0], [152.996002, 14.0], [153.019196, 97.0], [163.039398, 11.0], [281.066589, 33.0], [315.072388, 37.0], [435.093109, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 521.1691 Da; putative annotation: N/A; putative formula: C21H27N7O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "700.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347755", "EXTRACTSCAN": "26216", "SCANS": "26216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avs-9510200000-7c21f8a07086728fe7d9"}, "peaks": [[59.009499, 37.0], [59.012501, 999.0], [67.017601, 103.0], [68.996803, 293.0], [69.033203, 218.0], [69.638298, 87.0], [71.012497, 460.0], [72.991798, 51.0], [85.028, 92.0], [89.023003, 271.0], [93.0336, 32.0], [95.012299, 67.0], [95.048897, 320.0], [96.780701, 42.0], [99.007599, 37.0], [101.023102, 319.0], [111.007202, 142.0], [113.023201, 139.0], [119.0336, 118.0], [119.048599, 34.0], [121.027802, 231.0], [121.064003, 24.0], [123.043503, 38.0], [127.038498, 68.0], [131.033295, 24.0], [137.059494, 31.0], [139.001999, 93.0], [139.038605, 80.0], [143.033203, 37.0], [147.043503, 92.0], [149.023102, 366.0], [153.054001, 36.0], [161.0439, 53.0], [179.055603, 111.0], [179.331497, 23.0], [209.044403, 46.0], [223.060303, 304.0], [296.092102, 200.0], [314.103302, 40.0], [356.11319, 53.0], [359.13559, 27.0], [371.097412, 37.0], [403.12439, 184.0], [436.143799, 288.0], [468.128387, 257.0], [488.136292, 46.0], [506.145111, 91.0], [538.173828, 102.0], [691.705872, 27.0], [700.223816, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 156.1519 Da; putative annotation: N/A; putative formula: C10H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_111:scan:3940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347756", "EXTRACTSCAN": "26217", "SCANS": "26217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9300000000-df4f46538d3b6fd24c5a"}, "peaks": [[57.0354, 166.0], [57.090698, 46.0], [59.014, 74.0], [67.781303, 40.0], [71.011101, 92.0], [71.015602, 109.0], [72.994301, 63.0], [75.004601, 194.0], [75.010002, 999.0], [77.699898, 41.0], [83.013496, 54.0], [85.029099, 912.0], [86.683296, 50.0], [87.007401, 55.0], [95.011002, 80.0], [95.016899, 95.0], [109.186096, 50.0], [112.016403, 90.0], [113.024101, 452.0], [116.011101, 62.0], [131.118896, 48.0], [136.888596, 82.0], [136.900497, 99.0], [137.887604, 48.0], [137.897095, 80.0], [146.402298, 72.0], [146.412598, 62.0], [155.145996, 78.0], [160.518204, 46.0], [170.035599, 45.0], [331.165009, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 524.2977 Da; putative annotation: N/A; putative formula: C33H40N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347757", "EXTRACTSCAN": "26218", "SCANS": "26218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02wi-9606000000-f961a54b85ddd44b6957"}, "peaks": [[55.017899, 14.0], [57.033798, 114.0], [59.013, 264.0], [68.997498, 15.0], [71.0131, 225.0], [72.9925, 87.0], [73.028702, 36.0], [75.008102, 436.0], [83.013298, 34.0], [85.028999, 782.0], [86.032402, 19.0], [87.008202, 83.0], [89.023903, 62.0], [92.081001, 51.0], [95.013298, 193.0], [96.959801, 93.0], [99.0084, 188.0], [101.024399, 14.0], [103.003601, 75.0], [113.024399, 888.0], [114.028, 34.0], [115.0037, 42.0], [117.0196, 70.0], [129.019196, 57.0], [147.118103, 119.0], [153.127808, 15.0], [157.014404, 21.0], [175.024796, 189.0], [191.107697, 391.0], [192.110992, 58.0], [193.034897, 12.0], [313.165588, 15.0], [331.176392, 734.0], [332.179688, 127.0], [367.139099, 999.0], [368.141907, 168.0], [399.16449, 14.0], [699.318176, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 329.1917 Da; putative annotation: N/A; putative formula: C20H28NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-2-E238_IR002__063:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347758", "EXTRACTSCAN": "26219", "SCANS": "26219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9200000000-4143d92626ba01b95a45"}, "peaks": [[52.420799, 43.0], [56.159901, 43.0], [59.0121, 939.0], [61.232899, 49.0], [61.9865, 334.0], [71.012199, 999.0], [72.015503, 100.0], [73.027702, 175.0], [76.530899, 44.0], [79.286903, 43.0], [85.027702, 182.0], [89.022697, 580.0], [90.026703, 52.0], [94.695, 44.0], [97.027901, 111.0], [99.006897, 190.0], [101.0224, 235.0], [101.417, 41.0], [102.0261, 46.0], [113.023201, 96.0], [125.022697, 259.0], [126.0261, 102.0], [138.030807, 193.0], [154.0578, 48.0], [154.223404, 42.0], [161.043594, 63.0], [233.065201, 89.0], [248.010605, 48.0], [249.490707, 54.0], [293.087585, 84.0], [294.089905, 72.0], [305.696991, 53.0], [316.184601, 77.0], [322.303589, 51.0], [430.058807, 63.0], [500.854492, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 725.6177 Da; putative annotation: N/A; putative formula: C43H83NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "904.674000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:7820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347759", "EXTRACTSCAN": "26220", "SCANS": "26220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9401301010-b468097b6426e1be6efe"}, "peaks": [[59.013901, 778.0], [61.003601, 71.0], [61.9883, 92.0], [71.014, 519.0], [72.045403, 85.0], [86.2901, 62.0], [89.024498, 867.0], [101.024498, 480.0], [113.024803, 266.0], [119.0354, 280.0], [134.895096, 113.0], [137.402695, 75.0], [158.024994, 63.0], [179.055298, 89.0], [237.871796, 65.0], [253.217499, 104.0], [337.3479, 334.0], [383.354187, 132.0], [397.301697, 68.0], [438.395111, 999.0], [601.004517, 67.0], [678.61438, 91.0], [696.613525, 129.0], [858.662476, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 165.0682 Da; putative annotation: N/A; putative formula: C11H7N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_11-03:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347760", "EXTRACTSCAN": "26221", "SCANS": "26221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-2794000000-f18d4d3efc976a9e2d29"}, "peaks": [[57.033901, 71.0], [59.013199, 202.0], [72.992599, 110.0], [73.028999, 102.0], [76.022102, 64.0], [85.029297, 66.0], [87.0084, 69.0], [97.065697, 81.0], [107.050201, 81.0], [109.029404, 74.0], [115.040199, 79.0], [123.045403, 74.0], [125.097099, 99.0], [130.087601, 83.0], [135.045395, 135.0], [136.076996, 125.0], [147.044998, 83.0], [149.060806, 148.0], [150.032394, 110.0], [165.019302, 95.0], [171.102798, 119.0], [185.1185, 98.0], [193.050797, 110.0], [195.139297, 122.0], [197.118301, 214.0], [197.1548, 74.0], [198.092606, 90.0], [198.150101, 68.0], [214.087494, 103.0], [221.155304, 91.0], [239.129395, 76.0], [239.165298, 63.0], [241.144806, 113.0], [243.160202, 82.0], [253.1241, 63.0], [257.082214, 222.0], [257.1409, 68.0], [257.176208, 155.0], [258.085297, 75.0], [259.145203, 67.0], [259.181702, 86.0], [271.134186, 999.0], [272.137909, 216.0], [283.155487, 112.0], [300.263214, 90.0], [301.072113, 153.0], [301.107697, 133.0], [301.145386, 115.0], [301.165985, 537.0], [301.201996, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 212.1775 Da; putative annotation: N/A; putative formula: C13H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:1012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347761", "EXTRACTSCAN": "26222", "SCANS": "26222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-9824000000-12d6e166d1b0499d2649"}, "peaks": [[57.033699, 122.0], [59.013, 250.0], [71.013199, 267.0], [72.992401, 125.0], [73.028801, 73.0], [75.008102, 655.0], [78.985397, 80.0], [79.956703, 184.0], [80.964798, 124.0], [85.028999, 776.0], [86.032402, 31.0], [87.008301, 88.0], [89.024101, 64.0], [95.013496, 179.0], [96.959702, 32.0], [99.0084, 73.0], [101.0242, 37.0], [103.003502, 32.0], [112.985603, 68.0], [113.024399, 999.0], [114.028, 74.0], [115.040001, 38.0], [124.006897, 145.0], [128.035202, 29.0], [129.019699, 63.0], [131.035294, 31.0], [143.089706, 219.0], [152.084702, 57.0], [157.014496, 32.0], [166.000305, 184.0], [173.100296, 125.0], [175.024796, 119.0], [191.111099, 735.0], [193.035706, 38.0], [203.0186, 70.0], [205.978897, 105.0], [210.121597, 32.0], [211.097397, 179.0], [211.133698, 176.0], [216.990799, 31.0], [244.984497, 36.0], [250.112701, 80.0], [251.114899, 33.0], [255.159698, 32.0], [318.137085, 30.0], [320.153687, 400.0], [386.16391, 141.0], [387.161499, 191.0], [387.202911, 882.0], [387.242188, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 208.1098 Da; putative annotation: N/A; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347762", "EXTRACTSCAN": "26223", "SCANS": "26223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9111000000-5ece94e28dd403c96c28"}, "peaks": [[59.012501, 999.0], [71.012398, 168.0], [72.991798, 18.0], [85.028099, 31.0], [89.023003, 395.0], [101.022903, 27.0], [109.028099, 47.0], [113.023102, 19.0], [131.033997, 15.0], [135.044098, 18.0], [149.044296, 11.0], [159.044205, 17.0], [161.0233, 14.0], [163.0755, 15.0], [163.111496, 71.0], [194.094101, 45.0], [207.101898, 172.0], [227.034805, 12.0], [269.081299, 16.0], [313.070801, 16.0], [357.155212, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 533.5921 Da; putative annotation: N/A; putative formula: C37H75N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "712.648000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_A_Nov_m33:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347763", "EXTRACTSCAN": "26224", "SCANS": "26224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zi-9350011000-ba64a376599bec786e57"}, "peaks": [[58.0009, 27.0], [59.008701, 999.0], [61.983101, 455.0], [71.008499, 593.0], [72.988197, 30.0], [78.954903, 290.0], [83.010101, 31.0], [85.026199, 82.0], [87.005997, 22.0], [89.021599, 607.0], [89.0271, 27.0], [101.023598, 365.0], [113.023598, 241.0], [119.033997, 214.0], [131.033997, 30.0], [143.034302, 67.0], [152.995605, 51.0], [161.045303, 61.0], [179.055801, 103.0], [225.222305, 187.0], [239.237595, 46.0], [253.216995, 86.0], [255.233398, 106.0], [267.2341, 121.0], [271.227386, 52.0], [279.232788, 217.0], [280.236694, 26.0], [280.265015, 66.0], [281.24881, 729.0], [282.252411, 143.0], [283.263306, 29.0], [295.263214, 20.0], [296.259491, 30.0], [307.263885, 50.0], [337.346985, 24.0], [367.359314, 24.0], [408.384888, 62.0], [410.401489, 28.0], [422.3992, 51.0], [447.2901, 19.0], [534.490479, 389.0], [552.502502, 111.0], [665.62439, 24.0], [666.642517, 297.0], [667.645874, 148.0], [668.641907, 26.0], [710.672119, 18.0], [711.548584, 26.0], [711.672607, 19.0], [712.546509, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acetic acid, 2-[[2'-(5-ethyl-3,4-diphenyl-1H-pyrazol-1-yl)[1,1'-biphenyl]-3-yl]oxy]- (delta mass: 18.0254 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060115:scan:6280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347764", "EXTRACTSCAN": "26225", "SCANS": "26225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0120900000-6498c4f7dc89cf632b23"}, "peaks": [[165.191406, 190.0], [168.919403, 10.0], [183.107803, 152.0], [205.012802, 21.0], [209.182999, 57.0], [227.098999, 69.0], [231.149094, 33.0], [241.362, 10.0], [249.088104, 303.0], [250.109604, 10.0], [267.109192, 79.0], [301.121185, 19.0], [305.103607, 10.0], [311.363312, 17.0], [325.478607, 15.0], [328.141602, 14.0], [329.231812, 91.0], [392.178009, 20.0], [401.139709, 11.0], [403.839691, 11.0], [405.3125, 22.0], [415.1604, 999.0], [416.190399, 39.0], [431.104004, 22.0], [441.088013, 55.0], [441.907715, 12.0], [444.126404, 24.0], [445.222412, 31.0], [447.179291, 38.0], [449.238708, 23.0], [455.17569, 35.0], [457.989807, 16.0], [459.249695, 274.0], [460.242004, 27.0], [472.427795, 13.0], [473.193909, 152.0], [474.21051, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 593.5031 Da; putative annotation: N/A; putative formula: C37H63N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.559000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E9_NEG:scan:7431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347765", "EXTRACTSCAN": "26226", "SCANS": "26226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-9300010300-5294bc2d8c09b576f37d"}, "peaks": [[53.757599, 71.0], [57.097198, 58.0], [59.012501, 983.0], [62.603901, 56.0], [63.582001, 51.0], [71.012497, 485.0], [74.934601, 56.0], [80.730499, 68.0], [83.744797, 63.0], [85.028297, 88.0], [89.023201, 351.0], [90.963898, 62.0], [96.776199, 183.0], [96.7827, 101.0], [101.023102, 141.0], [113.023003, 147.0], [115.919098, 83.0], [116.919701, 79.0], [117.917801, 59.0], [119.033501, 183.0], [179.054703, 177.0], [179.069794, 62.0], [186.1604, 66.0], [207.177795, 67.0], [228.628601, 124.0], [229.3535, 70.0], [444.131195, 65.0], [546.487122, 405.0], [564.499512, 174.0], [726.552185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 637.5659 Da; putative annotation: N/A; putative formula: C40H71N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "816.622000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:11335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347766", "EXTRACTSCAN": "26227", "SCANS": "26227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9200000200-31a5f6276e245f954644"}, "peaks": [[59.012501, 999.0], [64.218498, 76.0], [69.170601, 425.0], [69.174797, 263.0], [71.012398, 500.0], [73.934303, 71.0], [85.028099, 106.0], [88.991203, 71.0], [89.023003, 298.0], [96.775398, 156.0], [96.781403, 181.0], [99.030197, 75.0], [101.022903, 178.0], [113.023003, 171.0], [113.030197, 70.0], [119.033096, 97.0], [161.042999, 114.0], [161.537903, 65.0], [175.109406, 77.0], [251.160294, 78.0], [392.201385, 82.0], [417.040009, 91.0], [590.547974, 342.0], [770.61377, 873.0], [780.033875, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 593.5029 Da; putative annotation: N/A; putative formula: C37H71NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.559000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:8712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347767", "EXTRACTSCAN": "26228", "SCANS": "26228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9300010300-9b136c345858ca485052"}, "peaks": [[59.0126, 999.0], [63.5998, 42.0], [68.555603, 44.0], [69.713203, 54.0], [71.008797, 69.0], [71.012497, 540.0], [71.291801, 53.0], [72.511803, 40.0], [75.1576, 42.0], [78.957603, 123.0], [80.7304, 47.0], [85.028099, 82.0], [89.023201, 248.0], [101.023003, 194.0], [113.023003, 93.0], [113.856697, 43.0], [119.033501, 122.0], [119.579399, 54.0], [126.426804, 53.0], [144.959106, 47.0], [161.043701, 51.0], [169.024094, 47.0], [178.303299, 48.0], [179.054504, 110.0], [225.220795, 105.0], [259.608612, 43.0], [335.0495, 47.0], [341.736206, 50.0], [546.489075, 376.0], [564.500122, 122.0], [726.553284, 952.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-Adenosyl-homocysteine (delta mass: 384.12 Da; putative annotation: N/A; putative formula: C15H21N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_E1-E12_NEG:scan:1785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347768", "EXTRACTSCAN": "26229", "SCANS": "26229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0901000000-aed6f1905005c343216e"}, "peaks": [[86.990997, 24.0], [129.001602, 21.0], [134.038498, 28.0], [134.041107, 44.0], [134.0466, 999.0], [135.0448, 11.0], [135.050903, 24.0], [173.520599, 69.0], [173.529694, 12.0], [176.038101, 37.0], [188.037994, 61.0], [248.058502, 37.0], [383.11319, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indomethacin (delta mass: 357.0759 Da; putative annotation: N/A; putative formula: C21H15N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project03_P3_A_01ac30b2-8665-45f7-9597-76e753fddae5_L_017_NEG_12Oct17_Lola-WCSH5805:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347769", "EXTRACTSCAN": "26230", "SCANS": "26230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0009000000-0bec614f446bcf820c30"}, "peaks": [[270.071198, 12.0], [312.079987, 999.0], [356.070007, 129.0], [564.496277, 10.0], [713.326721, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 77.0193 Da; putative annotation: N/A; putative formula: H3N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC6_MSMS_100_300:scan:459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347770", "EXTRACTSCAN": "26231", "SCANS": "26231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9200000000-4cfbd04b2bed57124b27"}, "peaks": [[59.013, 999.0], [60.016399, 18.0], [61.792599, 13.0], [65.272797, 12.0], [66.906097, 12.0], [71.009201, 18.0], [71.0131, 449.0], [72.992302, 68.0], [73.601898, 13.0], [75.7994, 14.0], [79.956497, 31.0], [85.028999, 61.0], [89.023903, 581.0], [90.027199, 18.0], [92.083397, 25.0], [96.959396, 14.0], [101.0242, 134.0], [113.024101, 107.0], [114.028, 15.0], [119.035103, 61.0], [131.037598, 69.0], [146.061005, 62.0], [156.384003, 17.0], [162.707108, 17.0], [167.020905, 33.0], [183.994003, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 603.2699 Da; putative annotation: N/A; putative formula: C34H44N3OP3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347771", "EXTRACTSCAN": "26232", "SCANS": "26232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-8903300000-b53745a484a36dcfd11f"}, "peaks": [[57.0336, 42.0], [59.013, 91.0], [71.013199, 204.0], [72.992302, 106.0], [73.028801, 22.0], [75.008102, 142.0], [79.956703, 13.0], [83.013298, 11.0], [85.028999, 438.0], [85.034302, 16.0], [87.008301, 72.0], [89.023903, 58.0], [92.081299, 64.0], [92.0877, 18.0], [95.013603, 91.0], [96.959702, 116.0], [99.008301, 46.0], [101.0243, 16.0], [103.003403, 40.0], [113.024399, 999.0], [114.027603, 45.0], [115.0037, 55.0], [131.035202, 38.0], [133.014099, 71.0], [134.600601, 10.0], [157.014801, 16.0], [174.056198, 50.0], [175.024704, 188.0], [177.128494, 18.0], [179.071503, 11.0], [187.006699, 23.0], [193.035095, 49.0], [321.468201, 10.0], [339.003906, 11.0], [350.088593, 512.0], [351.0914, 97.0], [385.17099, 65.0], [427.197906, 572.0], [428.200195, 145.0], [535.175415, 12.0], [639.573914, 10.0], [664.895325, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 687.5575 Da; putative annotation: N/A; putative formula: C39H78NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "866.614000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:6280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347772", "EXTRACTSCAN": "26233", "SCANS": "26233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nni-9612500040-eb6b8e11088851db6915"}, "peaks": [[59.013901, 522.0], [71.013901, 430.0], [72.045502, 77.0], [75.263, 55.0], [89.0243, 623.0], [99.024101, 50.0], [101.024597, 406.0], [103.256897, 57.0], [113.024696, 173.0], [119.035004, 336.0], [152.995895, 162.0], [161.045898, 74.0], [179.056503, 105.0], [241.0784, 55.0], [253.217499, 203.0], [309.316986, 201.0], [325.184692, 94.0], [355.319885, 106.0], [410.364014, 999.0], [412.306305, 61.0], [668.585083, 86.0], [747.980286, 67.0], [830.638977, 734.0], [866.596008, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 284.1983 Da; putative annotation: N/A; putative formula: C16H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347773", "EXTRACTSCAN": "26234", "SCANS": "26234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-8910000000-a618113e51706d9b5258"}, "peaks": [[57.0336, 12.0], [58.0051, 17.0], [59.009899, 31.0], [59.013, 999.0], [59.015999, 28.0], [59.017399, 17.0], [69.033897, 11.0], [71.013, 136.0], [72.992401, 41.0], [73.028603, 108.0], [78.585899, 10.0], [85.028801, 108.0], [89.023804, 221.0], [89.029297, 15.0], [90.341202, 12.0], [91.086403, 11.0], [96.636703, 10.0], [101.024002, 151.0], [103.039703, 220.0], [113.0606, 885.0], [119.034599, 101.0], [126.837303, 12.0], [127.040001, 17.0], [138.791595, 12.0], [141.091904, 98.0], [145.050598, 27.0], [163.061005, 161.0], [169.123199, 260.0], [169.136703, 22.0], [187.133606, 32.0], [208.776001, 11.0], [277.129211, 198.0], [283.191803, 25.0], [308.453308, 13.0], [333.191315, 46.0], [376.804413, 13.0], [432.552307, 15.0], [443.91391, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 340.2612 Da; putative annotation: N/A; putative formula: C20H36O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347774", "EXTRACTSCAN": "26235", "SCANS": "26235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-6901000000-8babb8f75407f92b4ba4"}, "peaks": [[58.005299, 11.0], [59.0131, 609.0], [71.013199, 99.0], [72.9925, 18.0], [73.0289, 81.0], [85.029099, 88.0], [89.024002, 145.0], [101.0242, 107.0], [103.039902, 127.0], [119.034798, 63.0], [127.040199, 11.0], [145.050797, 19.0], [163.061203, 102.0], [169.123306, 999.0], [187.133606, 29.0], [333.191589, 177.0], [339.253998, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 124.0639 Da; putative annotation: N/A; putative formula: C6H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347775", "EXTRACTSCAN": "26236", "SCANS": "26236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-8911000000-b088b09155d1f97efc5c"}, "peaks": [[56.280399, 53.0], [59.012798, 707.0], [59.7304, 50.0], [71.012802, 449.0], [87.0075, 102.0], [89.0177, 92.0], [89.023399, 999.0], [101.0233, 275.0], [113.023697, 274.0], [114.8134, 49.0], [119.033997, 315.0], [123.055496, 84.0], [128.034607, 569.0], [131.0345, 73.0], [146.044907, 66.0], [155.974304, 50.0], [161.044693, 70.0], [177.066299, 116.0], [179.055206, 163.0], [185.056198, 172.0], [186.059204, 79.0], [187.301804, 70.0], [195.050598, 73.0], [198.075394, 66.0], [201.382401, 61.0], [213.087906, 67.0], [215.105392, 76.0], [222.979095, 69.0], [223.157196, 96.0], [224.661102, 52.0], [302.13501, 106.0], [303.138214, 214.0], [353.769409, 51.0], [375.160187, 182.0], [405.68811, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 241.0593 Da; putative annotation: N/A; putative formula: C3H11N7O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:1605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347776", "EXTRACTSCAN": "26237", "SCANS": "26237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300000000-b69663fc101aed73f12e"}, "peaks": [[52.127899, 51.0], [59.0126, 999.0], [61.420898, 48.0], [64.198502, 52.0], [65.247803, 53.0], [66.946404, 52.0], [69.883797, 196.0], [71.012604, 527.0], [71.198502, 56.0], [72.957802, 55.0], [81.125504, 54.0], [85.028099, 81.0], [89.023003, 299.0], [95.012802, 63.0], [96.7798, 80.0], [100.614601, 55.0], [101.023201, 256.0], [113.022499, 92.0], [119.0336, 159.0], [124.038803, 64.0], [147.344696, 65.0], [150.409897, 49.0], [151.578293, 50.0], [163.069199, 52.0], [165.808197, 73.0], [179.055496, 104.0], [266.966888, 71.0], [391.096191, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 523.4987 Da; putative annotation: N/A; putative formula: C34H61N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.555000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347777", "EXTRACTSCAN": "26238", "SCANS": "26238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9610100200-1d33bc0cdb4d79dc4e38"}, "peaks": [[50.1441, 57.0], [53.8368, 57.0], [59.014, 999.0], [59.105801, 58.0], [71.014, 335.0], [89.024597, 483.0], [101.024803, 285.0], [105.338402, 70.0], [113.024902, 180.0], [119.0355, 175.0], [124.007896, 117.0], [127.001701, 138.0], [141.017593, 288.0], [142.020493, 70.0], [147.763596, 63.0], [179.056595, 128.0], [204.727493, 85.0], [240.555405, 57.0], [253.218094, 117.0], [269.213593, 108.0], [270.251801, 63.0], [393.467499, 72.0], [406.298004, 87.0], [490.339508, 171.0], [504.355286, 209.0], [684.546326, 86.0], [702.477722, 89.0], [702.55011, 525.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 535.9842 Da; putative annotation: N/A; putative formula: C20H12N2O12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347778", "EXTRACTSCAN": "26239", "SCANS": "26239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r03-9861010300-dcfd27ec4396d73c23b9"}, "peaks": [[59.014, 999.0], [61.166199, 37.0], [71.014, 305.0], [73.030098, 43.0], [78.590599, 27.0], [78.959297, 32.0], [82.415398, 29.0], [85.0299, 95.0], [89.024696, 441.0], [93.468903, 28.0], [101.024696, 262.0], [110.303497, 36.0], [113.024902, 107.0], [116.973198, 46.0], [119.0354, 193.0], [127.001297, 46.0], [127.401398, 29.0], [130.944305, 40.0], [133.400894, 31.0], [141.017395, 883.0], [161.045898, 34.0], [168.043701, 29.0], [177.248398, 31.0], [179.0569, 85.0], [183.006302, 33.0], [188.350601, 30.0], [219.438095, 30.0], [223.020905, 117.0], [225.223206, 116.0], [227.423798, 34.0], [241.217499, 70.0], [253.218201, 746.0], [254.221405, 43.0], [268.786804, 32.0], [271.229004, 56.0], [280.265015, 54.0], [290.250702, 30.0], [296.260406, 63.0], [305.024292, 182.0], [350.797607, 36.0], [360.850311, 30.0], [377.332214, 28.0], [387.0271, 122.0], [534.491028, 334.0], [552.502075, 115.0], [617.630188, 32.0], [654.575684, 82.0], [714.554871, 712.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 493.9738 Da; putative annotation: N/A; putative formula: C20H18N2OS6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:27854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347779", "EXTRACTSCAN": "26240", "SCANS": "26240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0596-7921012000-2a2aeb982af05721e04a"}, "peaks": [[59.014, 828.0], [59.0158, 45.0], [64.986801, 21.0], [69.909798, 27.0], [71.014, 272.0], [71.984901, 23.0], [72.237198, 24.0], [85.029701, 51.0], [89.024597, 341.0], [91.410004, 23.0], [92.383301, 24.0], [95.014198, 37.0], [99.006599, 45.0], [100.933998, 43.0], [101.002197, 32.0], [101.024696, 242.0], [102.956802, 24.0], [112.985703, 25.0], [113.024803, 100.0], [119.035301, 155.0], [127.001602, 412.0], [130.944901, 46.0], [141.017303, 999.0], [143.035202, 29.0], [161.0466, 32.0], [179.057007, 58.0], [181.010498, 51.0], [209.005295, 55.0], [209.191101, 28.0], [223.020493, 102.0], [227.202393, 53.0], [248.997696, 79.0], [252.234406, 114.0], [262.993286, 31.0], [263.013702, 128.0], [291.008301, 63.0], [305.0242, 74.0], [331.000885, 85.0], [345.016113, 126.0], [387.031403, 31.0], [462.468109, 42.0], [478.463989, 52.0], [510.490601, 355.0], [641.540527, 135.0], [672.543518, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 380.1481 Da; putative annotation: N/A; putative formula: C20H28O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098405_n:scan:981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347780", "EXTRACTSCAN": "26241", "SCANS": "26241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9402000000-2c9f5a41330fcc5646a9"}, "peaks": [[55.2743, 37.0], [59.009701, 58.0], [59.012402, 999.0], [60.479099, 40.0], [68.656197, 48.0], [71.012497, 362.0], [72.991798, 55.0], [74.185997, 41.0], [75.007599, 51.0], [85.028, 75.0], [85.777397, 41.0], [89.023003, 612.0], [91.163696, 44.0], [97.999603, 546.0], [101.023102, 101.0], [108.020699, 71.0], [111.043503, 45.0], [112.984398, 91.0], [113.023003, 130.0], [123.044098, 268.0], [131.261002, 51.0], [147.230896, 49.0], [149.044205, 62.0], [151.039001, 60.0], [153.054596, 46.0], [157.086197, 206.0], [167.070801, 57.0], [186.411697, 49.0], [197.045395, 94.0], [209.045807, 73.0], [214.7854, 47.0], [238.377701, 50.0], [248.027298, 51.0], [303.124512, 167.0], [305.103302, 54.0], [320.126495, 159.0], [333.135986, 316.0], [351.145111, 77.0], [483.187012, 156.0], [497.169891, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 64.0766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:5560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347781", "EXTRACTSCAN": "26242", "SCANS": "26242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-1790000000-efc4cdaad86d32c2ee04"}, "peaks": [[59.014, 16.0], [79.957603, 228.0], [80.965401, 101.0], [93.997002, 20.0], [105.046303, 18.0], [114.926697, 15.0], [123.045502, 53.0], [146.048798, 20.0], [147.033005, 31.0], [147.0569, 12.0], [148.035904, 103.0], [149.044205, 65.0], [156.022598, 25.0], [161.970306, 16.0], [162.056702, 39.0], [162.064697, 11.0], [163.028107, 24.0], [164.031494, 13.0], [177.941406, 62.0], [177.964996, 39.0], [197.996597, 18.0], [198.033401, 755.0], [198.067902, 12.0], [200.039505, 14.0], [226.989899, 56.0], [241.904907, 62.0], [241.9272, 999.0], [241.981598, 20.0], [242.013107, 112.0], [242.023102, 124.0], [242.033707, 163.0], [242.0504, 93.0], [242.080307, 17.0], [242.094498, 32.0], [242.112595, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 553.5123 Da; putative annotation: N/A; putative formula: C32H67N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "732.568000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_4_NEG_C18:scan:13197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347782", "EXTRACTSCAN": "26243", "SCANS": "26243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9513000000-11afc14ffe369f0acb52"}, "peaks": [[57.061798, 101.0], [59.013599, 999.0], [67.415703, 90.0], [71.013603, 486.0], [75.789703, 82.0], [77.7155, 89.0], [86.341698, 82.0], [89.0242, 765.0], [101.0242, 305.0], [113.0242, 258.0], [119.034798, 313.0], [121.560303, 87.0], [161.044998, 106.0], [178.276505, 179.0], [178.292694, 227.0], [179.056, 131.0], [192.434296, 98.0], [210.196396, 105.0], [225.2229, 172.0], [255.233002, 188.0], [271.228088, 103.0], [307.584015, 95.0], [326.271088, 805.0], [421.919312, 99.0], [432.050995, 98.0], [434.124786, 96.0], [560.803894, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoferulic acid 3-O-glucuronide (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060126:scan:1007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347783", "EXTRACTSCAN": "26244", "SCANS": "26244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0910000000-08f2b542486746a643b3"}, "peaks": [[95.013802, 51.0], [103.0037, 27.0], [113.0243, 733.0], [131.461395, 13.0], [131.4655, 11.0], [131.471802, 11.0], [131.482803, 16.0], [131.492294, 15.0], [131.498398, 19.0], [131.508408, 16.0], [131.520401, 14.0], [157.014099, 23.0], [169.014008, 11.0], [175.024506, 999.0], [196.037399, 109.0], [197.045197, 325.0], [211.060806, 397.0], [327.070709, 11.0], [355.065399, 26.0], [369.081604, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 200.9726 Da; putative annotation: N/A; putative formula: C6H3NO5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347784", "EXTRACTSCAN": "26245", "SCANS": "26245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-79e26d214f24d3022b4d"}, "peaks": [[78.959, 999.0], [96.969597, 227.0], [107.036201, 27.0], [134.047195, 97.0], [136.909897, 15.0], [161.904602, 26.0], [199.002106, 13.0], [279.933197, 16.0], [346.055908, 60.0], [347.059601, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine diphosphate - 40.0 eV (delta mass: 449.0138 Da; putative annotation: N/A; putative formula: C21H11N3O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347785", "EXTRACTSCAN": "26246", "SCANS": "26246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9610000000-17b347939613f6d7caf2"}, "peaks": [[67.529404, 31.0], [74.728401, 36.0], [78.959099, 999.0], [90.544197, 30.0], [97.596199, 28.0], [134.047195, 311.0], [158.9254, 459.0], [180.909302, 38.0], [211.681702, 33.0], [242.031006, 31.0], [271.730591, 34.0], [298.036285, 35.0], [311.466492, 36.0], [345.263611, 34.0], [426.022491, 50.0], [429.997498, 51.0], [741.014282, 44.0], [829.46637, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 123.0202 Da; putative annotation: N/A; putative formula: CH6N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:1067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347786", "EXTRACTSCAN": "26247", "SCANS": "26247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0690000000-a2d43a6d1cf3a50b606c"}, "peaks": [[62.416901, 60.0], [71.793297, 60.0], [102.947701, 75.0], [107.049103, 316.0], [119.3936, 57.0], [121.028503, 103.0], [122.036598, 89.0], [123.043999, 92.0], [134.096207, 172.0], [136.075699, 116.0], [137.023102, 59.0], [146.937698, 150.0], [151.038803, 142.0], [192.478104, 64.0], [216.067398, 72.0], [229.087006, 999.0], [257.763397, 70.0], [259.06189, 107.0], [259.097992, 575.0], [259.157104, 85.0], [259.18219, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 609.4976 Da; putative annotation: N/A; putative formula: C37H71NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "788.554000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:7925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347787", "EXTRACTSCAN": "26248", "SCANS": "26248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9210010400-779f43c95123914e3f06"}, "peaks": [[59.0126, 963.0], [67.657402, 66.0], [71.012497, 425.0], [72.991699, 98.0], [79.069702, 59.0], [85.028099, 81.0], [89.023102, 271.0], [90.3452, 62.0], [96.775101, 112.0], [96.781898, 189.0], [101.023102, 110.0], [113.023003, 73.0], [119.033302, 227.0], [134.798004, 69.0], [145.514801, 63.0], [167.591293, 76.0], [179.055298, 150.0], [225.222305, 120.0], [228.849594, 89.0], [271.229401, 105.0], [374.289612, 86.0], [562.484009, 223.0], [580.493225, 99.0], [597.010925, 85.0], [698.632629, 147.0], [713.121887, 69.0], [742.546387, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 551.4552 Da; putative annotation: N/A; putative formula: C33H61NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.511000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P8_NEG:scan:7693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347788", "EXTRACTSCAN": "26249", "SCANS": "26249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kur-9210023000-0113de2c8992d6db8497"}, "peaks": [[55.017601, 57.0], [56.467602, 51.0], [59.012501, 803.0], [69.044098, 405.0], [69.048103, 113.0], [69.974899, 44.0], [71.012497, 342.0], [78.957703, 126.0], [85.028297, 78.0], [89.023201, 159.0], [93.880402, 50.0], [96.780701, 145.0], [101.023102, 218.0], [113.022797, 75.0], [119.0336, 220.0], [129.793701, 50.0], [175.285797, 52.0], [179.055298, 82.0], [183.1754, 63.0], [208.673492, 58.0], [254.977905, 51.0], [255.232498, 144.0], [295.227814, 187.0], [399.438995, 54.0], [504.444305, 358.0], [509.162689, 59.0], [522.4552, 134.0], [684.505127, 999.0], [730.503906, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 446.1591 Da; putative annotation: N/A; putative formula: C24H22N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D11:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347789", "EXTRACTSCAN": "26250", "SCANS": "26250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldr-4921010000-4bf9459ccc2769aba5fc"}, "peaks": [[51.9627, 81.0], [53.240799, 97.0], [59.013199, 571.0], [60.810799, 88.0], [71.013298, 458.0], [89.0243, 822.0], [101.024399, 446.0], [108.2649, 85.0], [113.024696, 246.0], [117.191299, 93.0], [119.035301, 388.0], [139.004105, 101.0], [143.035599, 96.0], [153.019897, 213.0], [154.027802, 520.0], [158.945206, 85.0], [168.043503, 221.0], [169.050797, 999.0], [170.268906, 91.0], [170.697098, 93.0], [176.783997, 99.0], [179.057297, 124.0], [183.066101, 105.0], [201.057404, 152.0], [214.064697, 168.0], [216.079407, 114.0], [223.7061, 105.0], [240.067398, 90.0], [247.098602, 217.0], [289.109192, 102.0], [295.769287, 124.0], [363.601807, 102.0], [369.099396, 137.0], [384.352692, 112.0], [399.148407, 113.0], [409.152313, 316.0], [579.208923, 598.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 651.5461 Da; putative annotation: N/A; putative formula: C40H69N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "830.602000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096930_n:scan:2914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347790", "EXTRACTSCAN": "26251", "SCANS": "26251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l0i-9601000000-30b4214b20a4a4ae358a"}, "peaks": [[59.012402, 821.0], [60.168098, 102.0], [60.186901, 125.0], [67.036201, 111.0], [71.012299, 535.0], [89.023003, 999.0], [90.0728, 107.0], [101.022903, 602.0], [113.023201, 232.0], [116.927399, 162.0], [119.033501, 455.0], [151.104706, 116.0], [162.210205, 121.0], [179.055801, 159.0], [181.318298, 151.0], [281.28479, 223.0], [304.856812, 157.0], [350.813202, 135.0], [375.58609, 133.0], [604.530518, 168.0], [784.597107, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10-Hydroxymorphine (delta mass: 43.99 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:QC_4_neg:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347791", "EXTRACTSCAN": "26252", "SCANS": "26252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0039000000-b856d3a1844fab6daebe"}, "peaks": [[54.034302, 46.0], [77.5998, 43.0], [92.296204, 42.0], [101.961998, 46.0], [159.391998, 44.0], [222.488495, 53.0], [222.510895, 131.0], [226.087006, 58.0], [252.066696, 110.0], [254.083405, 63.0], [270.077209, 57.0], [298.107208, 99.0], [300.123413, 89.0], [325.096191, 90.0], [326.104004, 999.0], [335.098389, 49.0], [344.115295, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU075653 3-Hydroxy-N-(3-nitrophenyl)naphthalene-2-carboxamide|3-Hydroxy-3'-nitro-2-naphthanilide (delta mass: 244.0844 Da; putative annotation: N/A; putative formula: C13H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE60:scan:5846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347792", "EXTRACTSCAN": "26253", "SCANS": "26253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1910000000-a03be556392033b4bd7e"}, "peaks": [[51.2099, 30.0], [51.436501, 28.0], [54.595901, 29.0], [56.149601, 29.0], [63.892502, 34.0], [65.998199, 71.0], [67.040001, 38.0], [68.751999, 35.0], [85.982498, 31.0], [91.949303, 34.0], [95.919701, 34.0], [107.037399, 40.0], [111.117302, 31.0], [116.050598, 64.0], [117.045799, 87.0], [120.3116, 33.0], [134.024597, 38.0], [137.035507, 356.0], [143.050003, 999.0], [157.040497, 141.0], [168.045898, 43.0], [197.939804, 31.0], [231.077896, 39.0], [243.621597, 32.0], [260.071808, 47.0], [267.682892, 33.0], [293.068909, 95.0], [307.071991, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 375.1161 Da; putative annotation: N/A; putative formula: C13H17N11O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B5:scan:713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347793", "EXTRACTSCAN": "26254", "SCANS": "26254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9530000000-0ba5ce79f02fdce0a3aa"}, "peaks": [[59.013302, 459.0], [66.182297, 20.0], [69.034401, 16.0], [71.009598, 32.0], [71.013397, 483.0], [71.017303, 32.0], [72.016403, 18.0], [73.029099, 61.0], [81.034302, 35.0], [83.013496, 35.0], [85.029099, 54.0], [89.0242, 999.0], [90.027397, 26.0], [97.029404, 92.0], [99.008797, 206.0], [101.0242, 124.0], [111.009102, 17.0], [113.0243, 104.0], [115.040604, 52.0], [125.024597, 478.0], [126.028702, 28.0], [127.039902, 17.0], [131.035095, 120.0], [139.475098, 17.0], [143.035294, 49.0], [149.0457, 127.0], [153.019501, 22.0], [161.0457, 28.0], [168.042694, 139.0], [183.066193, 39.0], [191.056702, 83.0], [233.066895, 360.0], [234.070496, 29.0], [261.599487, 19.0], [269.112915, 20.0], [293.088196, 383.0], [293.116791, 15.0], [294.091797, 31.0], [482.183594, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 194.0582 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:4359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347794", "EXTRACTSCAN": "26255", "SCANS": "26255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-89a5656d6afdb1e93be6"}, "peaks": [[51.334801, 12.0], [56.227001, 12.0], [57.435699, 12.0], [58.721401, 12.0], [72.991898, 205.0], [73.165703, 13.0], [78.957901, 74.0], [80.854103, 13.0], [92.926498, 15.0], [94.923302, 14.0], [96.958702, 35.0], [96.968201, 65.0], [97.4245, 13.0], [98.959396, 15.0], [112.926399, 16.0], [115.086998, 15.0], [116.050003, 18.0], [116.070198, 16.0], [121.404297, 13.0], [123.044296, 67.0], [124.437897, 15.0], [133.028305, 59.0], [134.036407, 44.0], [135.034302, 10.0], [135.044098, 398.0], [137.022995, 34.0], [149.059906, 43.0], [151.039307, 42.0], [160.014496, 21.0], [161.023499, 999.0], [161.037399, 32.0], [179.034195, 286.0], [179.813797, 16.0], [191.034897, 17.0], [193.050003, 67.0], [197.044907, 299.0], [226.980103, 15.0], [297.341705, 16.0], [353.298187, 18.0], [373.093201, 24.0], [391.099915, 16.0], [408.582092, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 500.3348 Da; putative annotation: N/A; putative formula: C27H48O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:6505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347795", "EXTRACTSCAN": "26256", "SCANS": "26256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-9465200000-d7bd424d89479fd56268"}, "peaks": [[55.017502, 14.0], [58.004398, 18.0], [59.012501, 499.0], [69.033203, 33.0], [71.012497, 397.0], [72.991699, 19.0], [73.028198, 66.0], [73.553101, 18.0], [78.154404, 14.0], [78.523399, 12.0], [79.415497, 14.0], [83.012497, 45.0], [85.028099, 67.0], [87.007401, 80.0], [89.022903, 169.0], [95.012802, 34.0], [97.028099, 64.0], [99.007797, 22.0], [99.924202, 12.0], [101.023102, 219.0], [113.023003, 142.0], [114.252502, 12.0], [119.033501, 60.0], [125.022797, 104.0], [126.706398, 13.0], [131.033401, 14.0], [143.033295, 47.0], [161.044403, 51.0], [179.054703, 60.0], [197.708099, 12.0], [221.066696, 25.0], [235.082108, 122.0], [253.093506, 58.0], [257.087799, 12.0], [281.248199, 949.0], [287.076904, 28.0], [305.087006, 33.0], [323.098114, 14.0], [397.134491, 999.0], [415.145386, 427.0], [425.895813, 12.0], [454.436493, 15.0], [615.419189, 13.0], [654.692383, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 208.0941 Da; putative annotation: L-Carnosine - 40.0 eV; putative formula: C9H12N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347796", "EXTRACTSCAN": "26257", "SCANS": "26257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-1168314e020713af239c"}, "peaks": [[50.949501, 16.0], [55.017399, 24.0], [55.246201, 13.0], [57.033199, 23.0], [58.004501, 25.0], [59.009499, 23.0], [59.012501, 836.0], [61.9841, 13.0], [61.987, 164.0], [65.432701, 14.0], [71.008499, 32.0], [71.012398, 576.0], [72.991501, 72.0], [73.027901, 60.0], [75.007401, 16.0], [75.116898, 18.0], [83.012299, 53.0], [85.028099, 145.0], [87.007004, 44.0], [87.1222, 17.0], [87.4832, 15.0], [89.023003, 999.0], [92.172203, 16.0], [95.012604, 26.0], [96.914001, 16.0], [99.007202, 29.0], [101.023003, 565.0], [101.028801, 10.0], [101.0299, 21.0], [102.252899, 18.0], [109.028, 19.0], [113.015701, 27.0], [113.023003, 316.0], [119.033699, 372.0], [121.697998, 18.0], [131.033798, 31.0], [138.094299, 14.0], [143.034103, 39.0], [147.047806, 18.0], [161.044601, 46.0], [163.039093, 24.0], [165.0186, 32.0], [179.055099, 54.0], [181.596497, 20.0], [181.7173, 21.0], [193.071106, 62.0], [225.096497, 111.0], [300.158203, 21.0], [387.150299, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 2.5089 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.554000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:1924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347797", "EXTRACTSCAN": "26258", "SCANS": "26258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9600000000-2face4126a57de033c2d"}, "peaks": [[55.0186, 19.0], [57.0345, 10.0], [58.005901, 11.0], [59.011902, 14.0], [59.013699, 663.0], [60.017101, 20.0], [71.0131, 999.0], [72.016502, 43.0], [72.9916, 14.0], [73.028, 150.0], [83.009697, 62.0], [85.024498, 138.0], [87.0028, 46.0], [89.018303, 942.0], [90.020699, 46.0], [91.032799, 20.0], [97.019897, 14.0], [101.017799, 925.0], [102.021004, 62.0], [103.033302, 27.0], [113.024399, 84.0], [114.027702, 13.0], [119.034897, 68.0], [131.034897, 69.0], [133.050797, 65.0], [149.045593, 18.0], [151.061096, 998.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 522.1369 Da; putative annotation: N/A; putative formula: C22H22N10O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347798", "EXTRACTSCAN": "26259", "SCANS": "26259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-7bacaa14c6299f68d495"}, "peaks": [[72.991798, 104.0], [91.800797, 12.0], [109.028297, 51.0], [121.028099, 23.0], [123.043701, 29.0], [133.028397, 43.0], [135.0439, 370.0], [135.054596, 11.0], [136.047302, 21.0], [137.023407, 12.0], [145.028397, 11.0], [147.0439, 12.0], [149.059692, 14.0], [151.038803, 12.0], [153.017899, 17.0], [159.044403, 13.0], [161.0233, 999.0], [161.059097, 15.0], [162.026794, 34.0], [178.025803, 11.0], [179.033997, 315.0], [179.050003, 15.0], [180.038498, 16.0], [187.038895, 18.0], [191.054504, 12.0], [197.0448, 318.0], [197.063293, 13.0], [198.048706, 20.0], [203.034393, 22.0], [219.029495, 16.0], [221.044601, 23.0], [229.014099, 24.0], [255.065598, 27.0], [267.067413, 11.0], [269.082306, 17.0], [271.097809, 22.0], [297.07431, 28.0], [313.071198, 14.0], [339.049988, 16.0], [341.063995, 72.0], [359.07901, 48.0], [737.027771, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-sorbosonic acid (delta mass: 30.0103 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_G:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347799", "EXTRACTSCAN": "26260", "SCANS": "26260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0920000000-3c89709de0f7e59a46cd"}, "peaks": [[59.012402, 50.0], [73.028099, 32.0], [101.023102, 46.0], [103.002403, 999.0], [104.005699, 16.0], [116.927299, 45.0], [131.033905, 15.0], [193.034805, 64.0], [205.053604, 15.0], [223.028, 228.0], [223.0466, 41.0], [223.133301, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kaempferol 3-glucuronide (delta mass: 462.0764 Da; putative annotation: N/A; putative formula: C19H19N4O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:9507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347800", "EXTRACTSCAN": "26261", "SCANS": "26261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5291100000-c03d5bf548c09400285a"}, "peaks": [[53.203602, 31.0], [54.751701, 27.0], [57.340698, 31.0], [58.4021, 26.0], [58.5704, 26.0], [59.0131, 70.0], [60.0849, 26.0], [66.002502, 31.0], [69.4897, 31.0], [70.473198, 28.0], [71.013298, 56.0], [72.268204, 29.0], [75.443703, 31.0], [76.187302, 33.0], [80.505798, 30.0], [80.9627, 34.0], [85.028999, 116.0], [91.912201, 56.0], [91.914597, 42.0], [95.013496, 44.0], [97.898102, 31.0], [99.008301, 50.0], [113.0242, 259.0], [113.275497, 32.0], [147.254898, 41.0], [151.005997, 33.0], [175.024506, 77.0], [207.984802, 38.0], [229.050095, 52.0], [240.283203, 36.0], [245.326096, 36.0], [285.040314, 999.0], [286.044098, 178.0], [298.197998, 38.0], [300.0271, 46.0], [301.034912, 59.0], [334.75, 40.0], [336.650085, 43.0], [427.713013, 39.0], [461.071899, 110.0], [478.827606, 44.0], [689.026611, 40.0], [716.548584, 44.0], [875.172729, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 336.2264 Da; putative annotation: N/A; putative formula: C15H32N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347801", "EXTRACTSCAN": "26262", "SCANS": "26262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2901000000-ef946dd64d418d81792d"}, "peaks": [[54.9827, 39.0], [55.172699, 35.0], [65.634697, 44.0], [73.029198, 79.0], [80.295502, 46.0], [83.154297, 44.0], [86.633904, 41.0], [89.024002, 84.0], [93.911102, 41.0], [97.029198, 77.0], [101.0243, 290.0], [106.072403, 44.0], [107.019203, 39.0], [113.993202, 41.0], [115.039703, 54.0], [137.828506, 45.0], [143.035095, 118.0], [144.029907, 47.0], [161.045502, 999.0], [176.650696, 51.0], [179.055893, 347.0], [232.910797, 49.0], [249.085907, 45.0], [263.078308, 125.0], [341.10849, 183.0], [352.570404, 46.0], [382.602509, 52.0], [635.554016, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 144.1665 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347802", "EXTRACTSCAN": "26263", "SCANS": "26263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-4906000000-8e5fec35a5d3e595bce0"}, "peaks": [[57.034302, 11.0], [59.013599, 59.0], [71.013702, 87.0], [72.992897, 80.0], [75.008499, 25.0], [85.029404, 251.0], [87.008499, 19.0], [89.0243, 72.0], [95.013802, 85.0], [96.9692, 19.0], [99.008499, 39.0], [101.0243, 14.0], [103.003601, 44.0], [113.024399, 861.0], [113.030899, 13.0], [113.032501, 17.0], [115.003304, 33.0], [117.018997, 16.0], [129.019104, 27.0], [131.035004, 22.0], [133.014099, 93.0], [143.107697, 205.0], [145.062393, 15.0], [157.013901, 16.0], [162.930695, 11.0], [175.024399, 76.0], [193.036606, 22.0], [275.201691, 18.0], [318.981415, 15.0], [319.15921, 30.0], [319.191406, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 616.5665 Da; putative annotation: N/A; putative formula: C38H72N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.623000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_13_HILICneg:scan:1616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347803", "EXTRACTSCAN": "26264", "SCANS": "26264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9400002000-1e9d6636598187c901f6"}, "peaks": [[59.013901, 999.0], [59.177799, 68.0], [71.013901, 517.0], [85.030098, 98.0], [88.517197, 109.0], [89.024498, 961.0], [101.024399, 519.0], [113.024803, 267.0], [119.0355, 251.0], [119.115898, 72.0], [161.047897, 83.0], [179.056, 196.0], [307.300415, 74.0], [309.315399, 86.0], [402.648285, 82.0], [616.570007, 694.0], [617.55957, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 635.5494 Da; putative annotation: N/A; putative formula: C40H77NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.606000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:11366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347804", "EXTRACTSCAN": "26265", "SCANS": "26265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9300010400-44b68d6341a9e1ff9347"}, "peaks": [[57.033199, 17.0], [59.012501, 952.0], [64.845901, 13.0], [65.394402, 24.0], [71.012497, 469.0], [72.991798, 42.0], [73.028198, 13.0], [78.957603, 22.0], [83.012199, 17.0], [85.028099, 87.0], [85.402901, 64.0], [89.017799, 21.0], [89.023102, 298.0], [95.012398, 41.0], [101.023102, 222.0], [113.023003, 151.0], [119.033501, 179.0], [138.719193, 12.0], [143.0336, 45.0], [161.044205, 31.0], [179.054993, 105.0], [194.788605, 13.0], [278.248688, 16.0], [281.28479, 98.0], [309.279388, 17.0], [327.290497, 38.0], [331.197388, 15.0], [352.317413, 17.0], [398.636688, 15.0], [518.264404, 15.0], [588.535278, 399.0], [589.536072, 19.0], [595.955322, 18.0], [606.544922, 157.0], [768.453186, 23.0], [768.599304, 999.0], [768.743286, 28.0], [769.603516, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 565.5805 Da; putative annotation: N/A; putative formula: C37H75NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.637000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P4_NEG:scan:7791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347805", "EXTRACTSCAN": "26266", "SCANS": "26266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9200020200-3cd1ec9cb206e4b9ffbe"}, "peaks": [[59.0126, 999.0], [59.450298, 27.0], [61.9869, 39.0], [62.723801, 23.0], [67.836899, 24.0], [70.4767, 20.0], [71.012497, 488.0], [72.991699, 41.0], [75.0075, 32.0], [78.957603, 74.0], [82.7314, 28.0], [85.028198, 108.0], [89.023102, 257.0], [90.802803, 26.0], [95.012299, 31.0], [101.023102, 216.0], [113.022797, 111.0], [119.033699, 164.0], [128.839203, 22.0], [133.8078, 29.0], [143.033905, 28.0], [161.044006, 37.0], [179.055099, 65.0], [225.221497, 74.0], [271.228394, 70.0], [281.603485, 23.0], [307.305695, 23.0], [316.332703, 26.0], [374.291107, 48.0], [380.315796, 34.0], [564.498718, 331.0], [582.509583, 133.0], [597.136902, 33.0], [698.633911, 189.0], [744.563721, 560.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 427.3292 Da; putative annotation: N/A; putative formula: C24H45NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "606.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:2698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347806", "EXTRACTSCAN": "26267", "SCANS": "26267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9412000000-69047bd5b788432259d5"}, "peaks": [[52.0896, 20.0], [59.010101, 32.0], [59.013199, 999.0], [60.094601, 22.0], [61.4146, 21.0], [61.9874, 114.0], [68.995399, 48.0], [71.013, 625.0], [71.016899, 47.0], [71.602402, 23.0], [72.044701, 36.0], [72.992401, 24.0], [73.029099, 26.0], [73.445801, 20.0], [80.129997, 23.0], [83.2118, 22.0], [85.028801, 44.0], [87.008202, 35.0], [89.024101, 782.0], [101.0242, 532.0], [112.985802, 122.0], [113.024696, 205.0], [113.031403, 22.0], [119.034401, 274.0], [122.778198, 21.0], [131.035004, 39.0], [131.070602, 28.0], [143.035004, 38.0], [161.024902, 49.0], [161.145203, 25.0], [179.055298, 145.0], [219.029404, 26.0], [225.222702, 257.0], [253.215698, 41.0], [271.226288, 45.0], [326.272491, 639.0], [326.307312, 29.0], [426.325287, 31.0], [437.000214, 26.0], [490.814606, 27.0], [606.397522, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 188.2391 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:13761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347807", "EXTRACTSCAN": "26268", "SCANS": "26268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-5394000000-08443ce59b6885cf6391"}, "peaks": [[51.688801, 72.0], [59.013, 145.0], [61.463001, 97.0], [67.317398, 77.0], [69.012703, 83.0], [69.532501, 76.0], [70.214897, 76.0], [85.065201, 139.0], [90.303596, 88.0], [96.959801, 93.0], [101.590599, 96.0], [118.853798, 93.0], [119.653297, 91.0], [126.020897, 82.0], [135.029694, 99.0], [142.570801, 93.0], [147.371902, 98.0], [261.75119, 125.0], [279.269287, 999.0], [280.271912, 175.0], [281.284698, 114.0], [281.8078, 113.0], [323.190491, 282.0], [323.259399, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 641.5235 Da; putative annotation: N/A; putative formula: C37H71NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "820.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:2636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347808", "EXTRACTSCAN": "26269", "SCANS": "26269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9410000100-37848edac2e83cf738a7"}, "peaks": [[54.815102, 53.0], [55.7575, 65.0], [59.012299, 803.0], [59.058201, 58.0], [59.477699, 67.0], [68.091599, 85.0], [68.365402, 64.0], [71.012299, 596.0], [74.398804, 62.0], [78.934601, 67.0], [87.793503, 75.0], [88.806198, 66.0], [89.022903, 999.0], [97.193199, 72.0], [101.022903, 549.0], [103.515999, 70.0], [113.022797, 342.0], [119.0336, 353.0], [131.033707, 91.0], [143.033707, 114.0], [179.055405, 127.0], [253.252701, 126.0], [277.217499, 88.0], [298.275909, 99.0], [299.259613, 101.0], [309.289307, 73.0], [355.321686, 88.0], [584.299072, 86.0], [594.497986, 87.0], [774.567871, 298.0], [792.167419, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 502.3158 Da; putative annotation: N/A; putative formula: C28H54O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.341000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347809", "EXTRACTSCAN": "26270", "SCANS": "26270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ss-9406000000-58990abd59c28310d0ed"}, "peaks": [[51.4744, 44.0], [57.033501, 69.0], [57.057899, 43.0], [59.012901, 245.0], [65.293503, 50.0], [71.0131, 231.0], [72.992302, 123.0], [75.008102, 653.0], [85.0289, 791.0], [87.008301, 66.0], [92.083298, 405.0], [95.013496, 130.0], [99.008003, 73.0], [113.024498, 934.0], [121.057503, 52.0], [169.123398, 509.0], [175.025101, 82.0], [230.960495, 55.0], [331.176392, 999.0], [332.179688, 271.0], [345.153992, 717.0], [346.159912, 102.0], [367.141388, 70.0], [597.268188, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Farglitazar (delta mass: 67.9896 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_506:scan:8890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347810", "EXTRACTSCAN": "26271", "SCANS": "26271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1794340000-32bb2c47613ad9395f33"}, "peaks": [[66.108398, 42.0], [66.471397, 39.0], [69.0914, 37.0], [92.050797, 41.0], [93.035301, 44.0], [94.459297, 40.0], [106.042297, 210.0], [106.740196, 39.0], [107.050201, 426.0], [108.022301, 62.0], [113.6548, 45.0], [130.944794, 49.0], [131.038101, 172.0], [138.032898, 41.0], [154.210907, 46.0], [185.491699, 37.0], [196.077606, 131.0], [208.076904, 999.0], [208.095901, 52.0], [209.085007, 67.0], [259.048187, 36.0], [292.134308, 402.0], [315.125702, 403.0], [316.134308, 325.0], [320.130005, 43.0], [356.906494, 39.0], [371.365204, 47.0], [410.445007, 41.0], [423.173706, 72.0], [442.508789, 42.0], [483.208313, 396.0], [501.217804, 700.0], [545.20929, 74.0], [552.981628, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ergothioneine (delta mass: 342.1162 Da; putative annotation: N/A; putative formula: C12H22O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E4_NEG:scan:110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347811", "EXTRACTSCAN": "26272", "SCANS": "26272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9510000000-68fe94ab9853db5c6c8c"}, "peaks": [[57.9743, 192.0], [64.017899, 12.0], [70.876503, 20.0], [71.9897, 15.0], [88.926201, 11.0], [96.777603, 10.0], [96.997902, 25.0], [98.005699, 999.0], [98.037003, 11.0], [101.319504, 11.0], [125.016296, 688.0], [125.0298, 14.0], [169.006104, 125.0], [228.080505, 136.0], [291.748199, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dipalmitoleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 744.587 Da; putative annotation: N/A; putative formula: C41H80N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1431.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:6359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347812", "EXTRACTSCAN": "26273", "SCANS": "26273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090001000-28ea06cbd107b4356d6a"}, "peaks": [[54.632099, 13.0], [56.461399, 11.0], [62.081902, 11.0], [64.579697, 12.0], [64.854797, 11.0], [78.958801, 19.0], [140.011902, 39.0], [253.183304, 30.0], [253.217499, 999.0], [253.251907, 20.0], [254.191406, 13.0], [254.220795, 549.0], [255.223694, 128.0], [325.188507, 12.0], [450.257904, 19.0], [452.26889, 11.0], [686.476379, 64.0], [687.480408, 120.0], [688.47937, 81.0], [689.486572, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 569.4615 Da; putative annotation: N/A; putative formula: C29H59N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "748.518000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F4_Cucumber:scan:3981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347813", "EXTRACTSCAN": "26274", "SCANS": "26274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9610010200-21fef1df54d8dfc507be"}, "peaks": [[58.0051, 11.0], [59.0135, 999.0], [61.987598, 39.0], [69.034302, 11.0], [71.013397, 638.0], [72.992699, 39.0], [73.028801, 14.0], [83.013702, 14.0], [85.029297, 81.0], [87.008499, 20.0], [88.039902, 14.0], [89.024597, 846.0], [89.029198, 13.0], [95.013702, 50.0], [98.025497, 12.0], [100.961197, 385.0], [101.024696, 637.0], [113.016899, 14.0], [113.025002, 307.0], [119.035301, 420.0], [131.035507, 34.0], [143.035904, 72.0], [149.045303, 15.0], [161.025497, 49.0], [161.046494, 67.0], [179.055801, 151.0], [225.221497, 172.0], [237.222702, 37.0], [253.216599, 45.0], [255.235107, 19.0], [270.246887, 18.0], [271.227112, 106.0], [278.249695, 118.0], [296.262604, 98.0], [306.244812, 16.0], [312.259308, 13.0], [324.255096, 11.0], [532.477478, 397.0], [550.485474, 181.0], [712.545776, 786.0], [712.652527, 16.0], [748.513428, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 382.2355 Da; putative annotation: N/A; putative formula: C21H34O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-NEB12a:scan:7667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347814", "EXTRACTSCAN": "26275", "SCANS": "26275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tr-9500020000-6f8f33f4ea2e91d6994f"}, "peaks": [[57.0331, 68.0], [58.004398, 26.0], [59.012299, 152.0], [61.919601, 34.0], [63.586102, 14.0], [68.996498, 22.0], [71.012199, 454.0], [72.991402, 100.0], [73.027802, 40.0], [75.007103, 620.0], [83.012199, 53.0], [85.027802, 663.0], [85.033096, 27.0], [87.007103, 170.0], [89.022697, 174.0], [92.187798, 35.0], [92.193901, 24.0], [95.0121, 95.0], [96.958603, 162.0], [97.027702, 17.0], [99.007004, 235.0], [101.022903, 160.0], [103.0019, 42.0], [106.304298, 15.0], [111.007202, 108.0], [112.015404, 24.0], [113.014702, 29.0], [113.022903, 999.0], [115.002098, 67.0], [117.0177, 50.0], [119.0336, 72.0], [125.023003, 17.0], [129.017807, 56.0], [131.033798, 33.0], [157.012802, 39.0], [159.027893, 23.0], [161.044601, 19.0], [173.044006, 43.0], [175.023407, 104.0], [267.150513, 15.0], [335.063293, 64.0], [355.798706, 19.0], [384.909485, 16.0], [391.045197, 20.0], [395.149994, 17.0], [427.549896, 14.0], [467.057587, 23.0], [524.764709, 15.0], [557.087585, 44.0], [557.260376, 903.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 97.998 Da; putative annotation: N/A; putative formula: H-2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_G10_n:scan:19", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347815", "EXTRACTSCAN": "26276", "SCANS": "26276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9780000000-aabd70302f81513668e1"}, "peaks": [[51.3745, 12.0], [60.5009, 11.0], [64.300598, 10.0], [69.033203, 12.0], [71.012398, 14.0], [73.922897, 11.0], [75.007401, 45.0], [78.957603, 566.0], [87.007401, 36.0], [96.968201, 999.0], [97.028198, 31.0], [99.007401, 26.0], [112.755203, 11.0], [118.950203, 38.0], [129.018097, 40.0], [136.961197, 36.0], [138.979004, 138.0], [158.981903, 20.0], [159.028702, 12.0], [160.961105, 315.0], [161.9832, 12.0], [165.526199, 12.0], [166.506699, 12.0], [172.961594, 85.0], [176.956299, 19.0], [177.039703, 30.0], [180.989807, 25.0], [183.011002, 12.0], [186.977203, 28.0], [188.992798, 22.0], [190.972, 382.0], [194.966995, 32.0], [195.050293, 103.0], [198.976501, 18.0], [199.000793, 50.0], [200.956604, 25.0], [206.967606, 17.0], [220.982803, 27.0], [222.150497, 12.0], [232.983093, 51.0], [250.994095, 26.0], [260.978088, 86.0], [278.988892, 679.0], [296.99939, 332.0], [297.153107, 358.0], [297.243988, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 268.9718 Da; putative annotation: N/A; putative formula: C12H3N3OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:7085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347816", "EXTRACTSCAN": "26277", "SCANS": "26277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-7911000000-492c4514b040ef9fdbbc"}, "peaks": [[52.555, 70.0], [57.333302, 67.0], [57.9175, 77.0], [59.013199, 736.0], [62.1861, 78.0], [63.4813, 71.0], [67.276604, 72.0], [67.341904, 71.0], [71.013397, 617.0], [72.460503, 81.0], [72.992699, 135.0], [73.029099, 95.0], [74.335098, 80.0], [75.287498, 74.0], [77.343399, 72.0], [80.042198, 72.0], [80.118698, 82.0], [87.635201, 84.0], [89.0242, 999.0], [91.1175, 80.0], [96.016998, 81.0], [100.685303, 108.0], [101.0243, 626.0], [107.013802, 104.0], [110.000999, 100.0], [113.024399, 289.0], [119.034897, 453.0], [123.008698, 260.0], [125.024399, 519.0], [134.622192, 82.0], [143.035294, 114.0], [157.7276, 94.0], [161.045502, 126.0], [163.858795, 102.0], [169.014206, 996.0], [174.980606, 93.0], [179.034897, 101.0], [179.056, 129.0], [191.0354, 114.0], [214.837708, 88.0], [216.110992, 88.0], [221.118301, 106.0], [221.414307, 93.0], [253.985992, 92.0], [275.018494, 133.0], [300.999512, 269.0], [302.003296, 89.0], [333.317108, 87.0], [385.784607, 91.0], [424.170288, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 69.095 Da; putative annotation: N/A; putative formula: C5H11NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Sept_m33:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347817", "EXTRACTSCAN": "26278", "SCANS": "26278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ca-7910000000-f3fd8ef765fd3600a4d5"}, "peaks": [[57.029499, 24.0], [59.008701, 94.0], [61.983002, 52.0], [71.0084, 93.0], [74.019699, 46.0], [78.954803, 999.0], [79.952904, 119.0], [80.961403, 104.0], [85.026199, 119.0], [87.005997, 126.0], [88.037598, 66.0], [89.0215, 75.0], [96.959503, 204.0], [96.968697, 729.0], [101.023399, 50.0], [110.984398, 62.0], [111.007896, 319.0], [113.023499, 56.0], [114.055199, 37.0], [115.0028, 41.0], [124.0065, 621.0], [124.014503, 23.0], [126.0019, 36.0], [128.034805, 86.0], [130.086502, 544.0], [133.013199, 43.0], [134.046494, 77.0], [135.030396, 506.0], [138.978897, 45.0], [142.997604, 60.0], [147.065308, 41.0], [149.045898, 81.0], [151.025101, 58.0], [154.927902, 23.0], [154.997604, 112.0], [160.960999, 77.0], [167.020004, 40.0], [173.008499, 104.0], [191.019394, 325.0], [191.994797, 24.0], [195.006104, 55.0], [198.916901, 49.0], [202.108002, 80.0], [204.980896, 39.0], [207.044006, 58.0], [259.022888, 115.0], [267.073486, 220.0], [283.243103, 25.0], [327.23291, 39.0], [328.033905, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-6-ol (delta mass: 43.9953 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:3993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347818", "EXTRACTSCAN": "26279", "SCANS": "26279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-76acdfb96eb39b698aa9"}, "peaks": [[90.0345, 21.0], [115.038002, 18.0], [116.050499, 999.0], [126.040604, 32.0], [144.046997, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 607.5177 Da; putative annotation: N/A; putative formula: C37H69NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.574000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E6_NEG:scan:7930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347819", "EXTRACTSCAN": "26280", "SCANS": "26280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056v-9310010300-0a2b0bc62af67a4b4b48"}, "peaks": [[59.009499, 32.0], [59.012501, 815.0], [67.366898, 24.0], [69.316399, 69.0], [69.320503, 67.0], [71.012497, 389.0], [72.991898, 41.0], [73.028198, 25.0], [78.953003, 33.0], [78.957703, 999.0], [82.287903, 48.0], [85.028099, 85.0], [87.007698, 26.0], [89.022903, 236.0], [95.012299, 37.0], [96.779503, 63.0], [96.9683, 28.0], [99.9245, 402.0], [101.023102, 146.0], [113.022697, 144.0], [114.947701, 70.0], [115.919296, 172.0], [116.926697, 76.0], [119.0336, 113.0], [141.958603, 62.0], [143.033707, 33.0], [152.994598, 82.0], [179.054901, 87.0], [179.890396, 134.0], [180.898407, 34.0], [196.893997, 226.0], [225.220901, 31.0], [227.200699, 140.0], [239.238205, 46.0], [279.232391, 173.0], [363.194, 34.0], [434.329315, 24.0], [505.573486, 29.0], [560.505005, 279.0], [578.514771, 114.0], [626.133911, 26.0], [626.955383, 30.0], [637.460815, 28.0], [673.160583, 29.0], [684.453003, 37.0], [726.356018, 144.0], [740.569214, 844.0], [741.571106, 31.0], [768.390381, 50.0], [786.402771, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-[(2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-2-methylbutanoic acid (delta mass: 921.0025 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1232.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A11_GA11_01_3302:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347820", "EXTRACTSCAN": "26281", "SCANS": "26281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-4f73b388866efe28f5fb"}, "peaks": [[89.024101, 50.0], [135.044907, 98.0], [149.045898, 999.0], [161.025497, 38.0], [179.034805, 172.0], [227.163101, 16.0], [277.015106, 15.0], [311.073792, 118.0], [312.0802, 14.0], [327.085693, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 400.2469 Da; putative annotation: N/A; putative formula: C22H40O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:6566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347821", "EXTRACTSCAN": "26282", "SCANS": "26282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9400030000-85c136c038dddb391d26"}, "peaks": [[57.032902, 56.0], [58.735001, 21.0], [59.012199, 114.0], [63.920898, 41.0], [64.5214, 23.0], [71.012199, 385.0], [72.991501, 71.0], [73.027901, 63.0], [75.007202, 540.0], [81.025299, 22.0], [83.012199, 31.0], [84.939903, 25.0], [85.028, 526.0], [87.007103, 153.0], [89.022697, 75.0], [92.105698, 58.0], [92.111801, 97.0], [94.118103, 28.0], [95.012299, 73.0], [99.007401, 186.0], [101.023201, 136.0], [113.014999, 40.0], [113.023003, 812.0], [115.002403, 36.0], [117.017998, 49.0], [157.013306, 62.0], [161.045395, 42.0], [175.023697, 83.0], [176.629501, 23.0], [221.925995, 35.0], [335.060089, 59.0], [353.107513, 41.0], [422.180206, 27.0], [464.975586, 30.0], [495.514191, 26.0], [517.67572, 30.0], [519.465698, 26.0], [549.180481, 25.0], [575.272278, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Oleoyl-2-hydroxy-sn-glycero-3-phospho-(1'-rac-glycerol) (delta mass: 67.9895 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:6940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347822", "EXTRACTSCAN": "26283", "SCANS": "26283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000000-4404dd366d7b1ea90030"}, "peaks": [[61.987801, 17.0], [61.988201, 22.0], [61.988701, 17.0], [68.881104, 21.0], [68.881699, 25.0], [68.882202, 18.0], [87.0075, 19.0], [87.008301, 30.0], [87.009003, 31.0], [87.009804, 20.0], [135.969696, 21.0], [135.971207, 22.0], [135.972702, 14.0], [152.991196, 32.0], [152.992996, 68.0], [152.994797, 107.0], [152.996597, 111.0], [152.998398, 72.0], [153.000107, 35.0], [227.0298, 20.0], [227.033096, 26.0], [227.036301, 19.0], [245.041504, 17.0], [245.045197, 18.0], [281.221313, 14.0], [281.2258, 17.0], [281.230286, 37.0], [281.234711, 132.0], [281.239197, 416.0], [281.243713, 737.0], [281.248108, 999.0], [281.252594, 818.0], [281.257111, 487.0], [281.261597, 180.0], [281.265991, 49.0], [281.270508, 17.0], [281.274994, 14.0], [282.239502, 17.0], [282.243988, 45.0], [282.248505, 75.0], [282.252991, 89.0], [282.257507, 64.0], [282.261993, 35.0], [509.25769, 21.0], [509.268585, 57.0], [509.279388, 96.0], [509.290314, 114.0], [509.301208, 82.0], [509.312103, 45.0], [509.32309, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU042753 Thalidomide (delta mass: 332.0294 Da; putative annotation: N/A; putative formula: C8H12N8OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_505:scan:7379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347823", "EXTRACTSCAN": "26284", "SCANS": "26284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0933-4970000000-9d21387ae7000d4a39ad"}, "peaks": [[54.601501, 51.0], [56.556599, 52.0], [57.889, 58.0], [62.9035, 61.0], [63.339699, 53.0], [66.531898, 73.0], [72.974503, 53.0], [91.908798, 71.0], [94.029701, 673.0], [107.038101, 314.0], [108.045303, 460.0], [118.0299, 665.0], [119.025299, 94.0], [134.024902, 510.0], [136.040497, 358.0], [175.489899, 60.0], [185.072495, 111.0], [211.051605, 999.0], [214.892502, 61.0], [228.054306, 312.0], [229.0625, 404.0], [239.045807, 105.0], [250.0354, 112.0], [251.043701, 102.0], [257.056488, 149.0], [492.067108, 62.0], [551.426025, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 137.083 Da; putative annotation: N/A; putative formula: C8H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347824", "EXTRACTSCAN": "26285", "SCANS": "26285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1910000000-a5e1c5d9995923a5494b"}, "peaks": [[54.5453, 15.0], [59.014198, 51.0], [71.014397, 32.0], [83.050903, 21.0], [89.024803, 33.0], [93.5951, 16.0], [100.934097, 29.0], [101.025299, 22.0], [113.025101, 22.0], [137.965393, 19.0], [183.953903, 16.0], [183.9711, 999.0], [227.9608, 117.0], [252.553802, 16.0], [273.036102, 15.0], [286.696808, 17.0], [320.797791, 29.0], [321.054504, 50.0], [338.806793, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 713.5726 Da; putative annotation: N/A; putative formula: C41H80NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "892.629000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:Blank_NEG_1:scan:5803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347825", "EXTRACTSCAN": "26286", "SCANS": "26286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9711600060-5230d64db78f0d31c1b1"}, "peaks": [[56.551399, 60.0], [59.014, 438.0], [71.014, 314.0], [89.0242, 577.0], [101.024696, 234.0], [113.024696, 233.0], [119.034698, 346.0], [152.995605, 132.0], [159.728699, 62.0], [179.056702, 106.0], [231.047104, 63.0], [253.217606, 208.0], [337.347687, 230.0], [383.352814, 68.0], [438.395294, 999.0], [676.592285, 150.0], [856.650513, 750.0], [892.619629, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 2.0511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090005:Yeast_12C_10mM17min_ddMS_neg_1:scan:4699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347826", "EXTRACTSCAN": "26287", "SCANS": "26287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9500000000-58ef38e9cbe5450be9e5"}, "peaks": [[55.0187, 19.0], [57.034401, 15.0], [59.013699, 663.0], [71.0131, 999.0], [73.028099, 144.0], [75.006699, 11.0], [83.009804, 72.0], [85.024498, 137.0], [87.0028, 48.0], [89.0159, 16.0], [89.018303, 823.0], [91.032898, 12.0], [97.020103, 12.0], [101.014702, 13.0], [101.017799, 911.0], [103.033302, 20.0], [113.024399, 70.0], [119.035004, 67.0], [131.035004, 56.0], [133.050705, 51.0], [149.045502, 20.0], [151.061203, 718.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 294.2669 Da; putative annotation: N/A; putative formula: C18H34N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:4282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347827", "EXTRACTSCAN": "26288", "SCANS": "26288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059e-9520000000-ad5a8facb51f58453400"}, "peaks": [[54.772202, 24.0], [59.009499, 44.0], [59.012501, 999.0], [65.862396, 23.0], [68.996902, 28.0], [69.033203, 131.0], [69.249702, 161.0], [69.253799, 48.0], [71.012497, 812.0], [73.028099, 105.0], [75.007301, 36.0], [78.957603, 56.0], [81.033501, 38.0], [83.012703, 60.0], [85.028099, 89.0], [89.023003, 616.0], [95.012299, 24.0], [96.776398, 53.0], [96.781898, 35.0], [97.028198, 185.0], [99.0075, 141.0], [101.023102, 128.0], [113.022903, 110.0], [115.038498, 62.0], [116.926598, 38.0], [125.023003, 477.0], [131.0336, 102.0], [143.033096, 28.0], [149.0439, 109.0], [149.0578, 19.0], [149.095901, 930.0], [151.038895, 30.0], [151.690308, 26.0], [153.126694, 23.0], [160.978195, 27.0], [161.043106, 27.0], [163.074905, 38.0], [177.0186, 37.0], [179.0345, 37.0], [191.055099, 78.0], [215.128799, 81.0], [233.066101, 412.0], [237.113403, 92.0], [271.870789, 28.0], [293.088104, 469.0], [369.621399, 27.0], [376.171814, 27.0], [443.156586, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 112.1288 Da; putative annotation: N/A; putative formula: C8H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347828", "EXTRACTSCAN": "26289", "SCANS": "26289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mk-9410000000-f373a909654598c66707"}, "peaks": [[41.000401, 33.0], [59.012001, 13.0], [65.037003, 380.0], [67.015999, 327.0], [79.955803, 21.0], [91.0158, 342.0], [96.956902, 999.0], [107.012199, 13.0], [109.025002, 874.0], [135.0065, 115.0], [153.015106, 134.0], [265.149292, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 560.5383 Da; putative annotation: N/A; putative formula: C35H68N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.594000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347829", "EXTRACTSCAN": "26290", "SCANS": "26290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9420020000-0a922939809d0fd6cc60"}, "peaks": [[57.034901, 13.0], [59.014, 999.0], [70.030197, 13.0], [71.011497, 21.0], [71.014, 389.0], [72.104401, 11.0], [72.561798, 10.0], [73.0299, 11.0], [81.9711, 10.0], [83.014198, 32.0], [85.029602, 64.0], [86.061401, 15.0], [87.008904, 14.0], [89.024597, 547.0], [95.014198, 34.0], [100.933899, 30.0], [101.024696, 336.0], [113.024803, 170.0], [119.035301, 233.0], [119.794701, 11.0], [127.000999, 12.0], [130.944504, 20.0], [131.035507, 24.0], [141.017395, 34.0], [143.0354, 27.0], [149.046494, 17.0], [161.045898, 35.0], [162.116196, 11.0], [179.056396, 97.0], [198.835205, 11.0], [205.1604, 32.0], [237.222702, 28.0], [241.217804, 47.0], [253.218399, 47.0], [253.254593, 146.0], [265.356201, 11.0], [267.233887, 23.0], [280.264893, 73.0], [281.249115, 46.0], [298.276093, 23.0], [299.259888, 45.0], [324.292511, 38.0], [547.474487, 11.0], [562.521729, 341.0], [580.532227, 204.0], [623.488586, 11.0], [641.501099, 32.0], [661.440125, 18.0], [668.548889, 11.0], [683.505615, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 608.5039 Da; putative annotation: N/A; putative formula: C36H69N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:29143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347830", "EXTRACTSCAN": "26291", "SCANS": "26291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9571040200-543c1785a06d2bb1065c"}, "peaks": [[53.361198, 32.0], [54.429798, 30.0], [57.3083, 32.0], [57.998699, 35.0], [59.014, 999.0], [59.0158, 63.0], [64.425903, 30.0], [71.014099, 123.0], [73.810303, 31.0], [74.498001, 34.0], [89.024597, 184.0], [90.620903, 31.0], [92.9198, 29.0], [100.943497, 31.0], [101.024696, 127.0], [110.168404, 33.0], [113.025101, 45.0], [117.181702, 31.0], [119.035301, 68.0], [120.142799, 30.0], [130.087906, 97.0], [137.397202, 35.0], [140.072906, 40.0], [141.017593, 90.0], [151.088501, 49.0], [168.114899, 154.0], [179.056107, 53.0], [186.125504, 72.0], [187.011902, 30.0], [196.986496, 33.0], [227.202805, 50.0], [239.203003, 99.0], [241.595795, 32.0], [253.192398, 30.0], [253.218307, 473.0], [255.233597, 423.0], [269.249512, 127.0], [281.249786, 138.0], [289.723694, 37.0], [306.552795, 31.0], [312.266815, 41.0], [328.981995, 33.0], [382.33371, 86.0], [383.338104, 118.0], [516.455688, 318.0], [534.465515, 515.0], [578.492615, 55.0], [618.92218, 33.0], [655.555481, 61.0], [787.625793, 462.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1246.43 Da; putative annotation: N/A; putative formula: C64H70N4O20S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1421.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B4:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347831", "EXTRACTSCAN": "26292", "SCANS": "26292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6900000000-92389f8adcad5d044750"}, "peaks": [[50.995998, 17.0], [59.0144, 25.0], [59.088001, 18.0], [62.045101, 18.0], [70.122299, 16.0], [71.014099, 292.0], [72.993301, 19.0], [73.029999, 66.0], [83.014297, 24.0], [84.776497, 19.0], [85.0298, 358.0], [85.036102, 26.0], [87.009102, 153.0], [89.025002, 22.0], [95.014198, 148.0], [97.0299, 25.0], [101.024902, 83.0], [101.445702, 17.0], [113.024902, 999.0], [115.003998, 34.0], [119.162102, 18.0], [125.025398, 51.0], [131.035797, 67.0], [143.036606, 27.0], [155.036102, 39.0], [157.014801, 96.0], [161.045807, 84.0], [168.641006, 18.0], [173.046799, 51.0], [175.025803, 147.0], [275.079102, 25.0], [328.468201, 17.0], [332.39859, 20.0], [335.101898, 49.0], [361.115906, 33.0], [363.963715, 18.0], [391.127686, 31.0], [465.125, 37.0], [479.139801, 24.0], [497.152313, 31.0], [521.148682, 20.0], [539.165283, 97.0], [660.811829, 19.0], [701.221497, 82.0], [719.229797, 44.0], [777.801575, 21.0], [859.227295, 23.0], [881.282471, 56.0], [921.309204, 42.0], [1083.367188, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 537.4402 Da; putative annotation: N/A; putative formula: C33H63NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:7693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347832", "EXTRACTSCAN": "26293", "SCANS": "26293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9310105000-8e9598a68b5342b1c6bc"}, "peaks": [[55.381802, 35.0], [59.012501, 734.0], [61.987, 132.0], [71.012497, 388.0], [74.5009, 50.0], [78.957497, 52.0], [79.226997, 32.0], [85.028297, 85.0], [89.022903, 221.0], [96.781403, 93.0], [101.023201, 189.0], [113.022903, 73.0], [115.9189, 40.0], [118.452904, 33.0], [119.033096, 143.0], [122.627899, 32.0], [124.980698, 34.0], [143.0336, 45.0], [164.8862, 40.0], [169.158997, 80.0], [179.054596, 82.0], [241.216995, 61.0], [295.228485, 109.0], [299.165405, 41.0], [490.427307, 341.0], [508.435791, 123.0], [670.490173, 999.0], [671.496216, 94.0], [716.38562, 48.0], [716.499023, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 137.9594 Da; putative annotation: N/A; putative formula: C6H2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060102:scan:3715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347833", "EXTRACTSCAN": "26294", "SCANS": "26294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0195000000-128fffedc0c0166b244f"}, "peaks": [[137.024704, 73.0], [160.907806, 12.0], [163.059296, 98.0], [164.992401, 43.0], [187.115601, 25.0], [229.081406, 32.0], [269.098206, 400.0], [281.116608, 26.0], [285.050293, 103.0], [287.01651, 999.0], [289.052795, 16.0], [305.0914, 645.0], [313.153687, 72.0], [319.104492, 20.0], [325.134399, 151.0], [326.167114, 30.0], [331.101013, 15.0], [357.126801, 42.0], [369.177704, 17.0], [405.220215, 28.0], [407.006012, 57.0], [408.240387, 12.0], [433.031799, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 226.1205 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347834", "EXTRACTSCAN": "26295", "SCANS": "26295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-2900000000-452f0d32ef208bb6cd72"}, "peaks": [[80.049202, 14.0], [81.032997, 68.0], [82.028297, 364.0], [83.048698, 10.0], [84.0075, 13.0], [84.043999, 40.0], [85.027901, 50.0], [92.049004, 52.0], [94.028297, 116.0], [95.012497, 14.0], [98.059601, 17.0], [107.036201, 47.0], [108.043999, 914.0], [109.028099, 24.0], [110.0233, 35.0], [110.059601, 40.0], [111.043999, 15.0], [111.080002, 693.0], [112.038902, 246.0], [124.039001, 68.0], [126.054703, 54.0], [134.0233, 12.0], [136.039001, 999.0], [181.122498, 21.0], [198.039795, 127.0], [225.112595, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 199.2483 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D132_NEG:scan:742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347835", "EXTRACTSCAN": "26296", "SCANS": "26296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-3693000000-8933797d1584dc0b4410"}, "peaks": [[51.535099, 54.0], [52.884201, 52.0], [62.6525, 50.0], [64.058601, 54.0], [75.281998, 50.0], [79.8283, 57.0], [82.029198, 66.0], [93.033897, 186.0], [96.740601, 57.0], [108.045197, 266.0], [112.039703, 86.0], [129.012497, 435.0], [136.039902, 317.0], [206.027603, 550.0], [223.054398, 999.0], [303.079895, 81.0], [320.105988, 213.0], [331.690887, 53.0], [364.096191, 135.0], [371.108398, 57.0], [406.964813, 67.0], [470.402588, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 32:0 (delta mass: 1033.6096 Da; putative annotation: N/A; putative formula: C65H84N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1724.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2go_neg:scan:11364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347836", "EXTRACTSCAN": "26297", "SCANS": "26297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090001000-437207df00c7b14480b5"}, "peaks": [[140.009903, 11.0], [196.035507, 10.0], [253.214493, 15.0], [255.229797, 999.0], [256.233612, 15.0], [434.262604, 20.0], [452.27179, 46.0], [690.499817, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salsolinol (delta mass: 268.1018 Da; putative annotation: N/A; putative formula: C17H17OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Samples_NSC_neg_rep_1:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347837", "EXTRACTSCAN": "26298", "SCANS": "26298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-f637c373773fd1331b5f"}, "peaks": [[51.097198, 27.0], [59.013802, 433.0], [61.9883, 53.0], [80.916397, 56.0], [87.008102, 71.0], [89.042297, 35.0], [105.070503, 76.0], [121.399696, 33.0], [138.627899, 29.0], [143.070908, 54.0], [146.865097, 33.0], [149.060303, 999.0], [150.063995, 445.0], [162.068405, 157.0], [163.071503, 62.0], [177.091705, 218.0], [178.095795, 124.0], [191.996201, 31.0], [207.878799, 31.0], [261.955505, 32.0], [313.360901, 33.0], [356.170685, 45.0], [362.153015, 41.0], [369.522888, 37.0], [421.423096, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 743.62 Da; putative annotation: N/A; putative formula: C43H86NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "922.676000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:Blank_NEG_1:scan:7291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347838", "EXTRACTSCAN": "26299", "SCANS": "26299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-9822700030-25f23cefe918d932256a"}, "peaks": [[59.014, 487.0], [61.694, 106.0], [71.013802, 395.0], [89.0243, 695.0], [100.9338, 366.0], [101.024498, 415.0], [113.024498, 195.0], [119.034897, 203.0], [151.370804, 124.0], [179.057297, 191.0], [198.2621, 105.0], [253.218307, 438.0], [348.855988, 114.0], [365.378906, 267.0], [411.384796, 147.0], [436.41449, 130.0], [460.196289, 107.0], [466.427185, 999.0], [611.503174, 113.0], [718.476074, 162.0], [886.701477, 578.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 295.1058 Da; putative annotation: (2R)-2-(.beta.-D-Glucopyranosyloxy)-2-phenylacetamide; putative formula: C14H17NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_H5:scan:812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347839", "EXTRACTSCAN": "26300", "SCANS": "26300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9530000000-f30a32ceea99f19f7d98"}, "peaks": [[51.774101, 24.0], [54.490601, 24.0], [59.0103, 40.0], [59.013199, 487.0], [66.013, 28.0], [69.033798, 25.0], [71.013298, 479.0], [73.028801, 66.0], [81.033997, 51.0], [85.028999, 54.0], [89.024002, 999.0], [94.3255, 28.0], [97.029198, 82.0], [98.816704, 28.0], [99.008301, 154.0], [101.024101, 156.0], [107.050003, 241.0], [111.508003, 25.0], [113.0243, 126.0], [115.039803, 81.0], [125.0242, 480.0], [131.035004, 118.0], [143.034195, 42.0], [149.046005, 108.0], [161.045395, 31.0], [164.645401, 33.0], [191.057007, 92.0], [233.066498, 339.0], [282.723785, 31.0], [293.087799, 520.0], [399.315613, 35.0], [401.146301, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 58.0414 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL31:scan:775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347840", "EXTRACTSCAN": "26301", "SCANS": "26301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9780000000-9d34af2fcd4a4a24bdcb"}, "peaks": [[57.0383, 93.0], [59.015099, 63.0], [71.013802, 379.0], [73.029404, 35.0], [84.0214, 56.0], [85.030098, 434.0], [87.0084, 38.0], [95.014603, 319.0], [97.0317, 81.0], [112.986, 87.0], [113.024696, 826.0], [119.049797, 223.0], [127.049698, 92.0], [143.033997, 73.0], [203.084595, 117.0], [233.088806, 312.0], [233.155197, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 287.119 Da; putative annotation: N/A; putative formula: C13H21NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:1187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347841", "EXTRACTSCAN": "26302", "SCANS": "26302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3930000000-28cffba5c54e1c2ec4af"}, "peaks": [[57.033798, 26.0], [59.013199, 62.0], [63.9618, 107.0], [64.969704, 134.0], [65.957703, 46.0], [66.9655, 40.0], [71.013397, 72.0], [72.992599, 78.0], [73.028999, 100.0], [75.008301, 17.0], [85.029198, 385.0], [86.032501, 73.0], [87.008499, 16.0], [95.013702, 111.0], [96.017097, 24.0], [99.008698, 21.0], [101.024399, 52.0], [103.0037, 23.0], [113.024597, 999.0], [114.027802, 231.0], [115.003899, 45.0], [115.028702, 45.0], [129.019806, 34.0], [131.035004, 87.0], [132.038498, 16.0], [139.993896, 65.0], [141.001801, 400.0], [141.990097, 27.0], [142.005402, 114.0], [142.997192, 137.0], [143.006699, 15.0], [157.014099, 35.0], [164.074997, 107.0], [165.0793, 35.0], [166.070694, 54.0], [175.024704, 157.0], [176.028, 43.0], [177.041397, 32.0], [198.059494, 322.0], [199.062897, 162.0], [200.054199, 143.0], [240.106201, 40.0], [241.108704, 36.0], [242.104797, 21.0], [284.096191, 428.0], [285.099304, 439.0], [286.092499, 282.0], [287.0979, 20.0], [337.039001, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 283.0882 Da; putative annotation: N/A; putative formula: C13H17NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Q:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347842", "EXTRACTSCAN": "26303", "SCANS": "26303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9600200000-43528ecb66b2b8eacecf"}, "peaks": [[57.033901, 171.0], [59.013302, 53.0], [66.315598, 21.0], [71.013496, 469.0], [77.841499, 26.0], [83.013397, 26.0], [84.953598, 24.0], [85.024498, 51.0], [85.029297, 999.0], [87.0084, 180.0], [95.013702, 52.0], [96.9599, 34.0], [113.024696, 633.0], [119.625397, 26.0], [124.0075, 34.0], [128.901993, 25.0], [129.019501, 34.0], [141.001495, 241.0], [141.410202, 25.0], [150.525803, 25.0], [157.014404, 66.0], [174.956299, 43.0], [178.018402, 38.0], [198.059906, 401.0], [268.72171, 27.0], [300.091492, 134.0], [322.039093, 33.0], [333.155304, 30.0], [414.123901, 172.0], [458.114014, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 308.126 Da; putative annotation: N/A; putative formula: C16H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:3641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347843", "EXTRACTSCAN": "26304", "SCANS": "26304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9520000000-19fd1e092a0e0bcaffb0"}, "peaks": [[55.315399, 46.0], [59.012501, 999.0], [62.479198, 55.0], [62.4823, 47.0], [69.033096, 119.0], [71.012497, 971.0], [73.028099, 64.0], [83.012604, 51.0], [85.028099, 105.0], [89.023102, 544.0], [97.028099, 76.0], [99.007202, 111.0], [101.022903, 111.0], [108.019302, 53.0], [113.023003, 78.0], [121.027901, 79.0], [125.023003, 463.0], [131.033493, 72.0], [148.051605, 821.0], [149.044296, 105.0], [163.074493, 151.0], [191.053802, 84.0], [225.088593, 50.0], [233.065796, 457.0], [293.087585, 342.0], [457.175507, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Myristoyl-2-hydroxy-sn-glycero-3-phosphoethanolamine (delta mass: 236.2148 Da; putative annotation: N/A; putative formula: C16H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.462000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegf:scan:830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347844", "EXTRACTSCAN": "26305", "SCANS": "26305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9220000000-5e7aa4a37d16ba353223"}, "peaks": [[62.963902, 29.0], [78.959099, 999.0], [96.969902, 20.0], [122.001602, 76.0], [140.012207, 162.0], [152.996201, 11.0], [196.038696, 11.0], [225.186905, 19.0], [227.202103, 109.0], [253.217804, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 778.5601 Da; putative annotation: N/A; putative formula: C45H78O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.616000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:17124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347845", "EXTRACTSCAN": "26306", "SCANS": "26306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9400000000-b0fe8cea0561bdc9aa23"}, "peaks": [[50.2132, 15.0], [53.149799, 18.0], [55.0173, 19.0], [57.032902, 20.0], [58.004398, 23.0], [59.0126, 999.0], [59.015301, 54.0], [71.012497, 499.0], [72.991402, 41.0], [73.028198, 25.0], [74.651802, 18.0], [83.012398, 28.0], [85.028198, 107.0], [89.023201, 824.0], [97.952301, 17.0], [101.023201, 406.0], [110.974403, 20.0], [113.0233, 287.0], [119.033897, 413.0], [126.711304, 19.0], [131.034302, 30.0], [143.033905, 29.0], [149.044006, 33.0], [161.044403, 54.0], [179.055298, 183.0], [238.550201, 18.0], [281.24881, 180.0], [563.065613, 23.0], [672.220825, 25.0], [700.825989, 23.0], [777.552979, 91.0], [957.614685, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 514.3659 Da; putative annotation: N/A; putative formula: C32H50O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run984:scan:1113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347846", "EXTRACTSCAN": "26307", "SCANS": "26307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100001000-cd54633e7c6a5701e27a"}, "peaks": [[55.018299, 11.0], [59.013199, 999.0], [71.013397, 101.0], [73.029099, 25.0], [83.013702, 13.0], [85.029297, 51.0], [99.008797, 12.0], [101.0243, 59.0], [113.024399, 36.0], [159.030304, 11.0], [161.045593, 133.0], [633.400879, 101.0], [693.419312, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 314.1426 Da; putative annotation: N/A; putative formula: C14H18N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "678.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_132NEG:scan:2986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347847", "EXTRACTSCAN": "26308", "SCANS": "26308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-2492000000-b9b189c1abc62c4997fd"}, "peaks": [[50.226898, 27.0], [55.8368, 34.0], [69.687202, 26.0], [74.288002, 30.0], [78.975098, 28.0], [83.025597, 42.0], [91.854103, 30.0], [93.0355, 230.0], [108.098701, 32.0], [114.372002, 31.0], [122.524696, 35.0], [124.185501, 32.0], [126.942902, 27.0], [127.294601, 27.0], [129.009293, 37.0], [129.014099, 399.0], [133.030396, 52.0], [155.356506, 29.0], [163.023895, 33.0], [172.041901, 57.0], [173.474792, 72.0], [206.030396, 639.0], [223.057007, 999.0], [303.083191, 61.0], [320.111206, 230.0], [343.519897, 34.0], [359.323792, 32.0], [364.100891, 77.0], [419.133606, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 150.9439 Da; putative annotation: N/A; putative formula: HN5O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA3_HILICneg:scan:5387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347848", "EXTRACTSCAN": "26309", "SCANS": "26309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5910000000-c81e0f29f7f07844d1f5"}, "peaks": [[59.012501, 388.0], [61.9869, 44.0], [71.012398, 168.0], [72.9916, 56.0], [73.027901, 54.0], [75.007301, 103.0], [79.955902, 33.0], [83.012299, 36.0], [85.028, 148.0], [87.007301, 75.0], [89.022903, 175.0], [92.994202, 38.0], [95.012398, 26.0], [96.958504, 37.0], [99.007004, 45.0], [101.023003, 123.0], [108.989197, 25.0], [113.022903, 128.0], [119.033401, 47.0], [124.013802, 162.0], [127.050201, 24.0], [133.049103, 38.0], [139.039001, 25.0], [141.0159, 25.0], [143.034103, 24.0], [148.039505, 27.0], [154.991806, 33.0], [161.008194, 24.0], [161.044693, 50.0], [163.060501, 76.0], [167.020004, 999.0], [167.031204, 58.0], [168.023499, 49.0], [173.021103, 36.0], [178.992599, 28.0], [184.004105, 30.0], [187.071396, 35.0], [189.001694, 81.0], [190.992599, 24.0], [216.988907, 50.0], [228.988495, 39.0], [240.989197, 28.0], [254.986298, 26.0], [256.986206, 29.0], [264.989197, 29.0], [266.985687, 32.0], [268.983887, 23.0], [278.987091, 58.0], [290.986206, 25.0], [325.113495, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-((3R,4S)-4-Hydroxy-4-(4-hydroxy-3-methoxybenzyl)-3-(hydroxymethyl)tetrahydrofuran-2-yl)-2-methoxyphenyl .beta.-D-glucopyranoside (delta mass: 208.0653 Da; putative annotation: N/A; putative formula: C11H13O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_RA5_01_8467:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347849", "EXTRACTSCAN": "26310", "SCANS": "26310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0908010000-4f7244aeefc1c150a337"}, "peaks": [[72.422897, 10.0], [72.720901, 12.0], [95.737999, 23.0], [103.039101, 26.0], [122.034599, 45.0], [125.024101, 26.0], [142.019699, 25.0], [143.036194, 17.0], [146.036301, 27.0], [151.037506, 15.0], [161.062698, 71.0], [163.0383, 24.0], [179.071198, 608.0], [180.0439, 63.0], [189.065201, 28.0], [191.065903, 83.0], [195.066101, 333.0], [207.068497, 55.0], [213.061401, 29.0], [257.081604, 14.0], [297.128693, 13.0], [309.114807, 21.0], [327.122314, 43.0], [331.087097, 13.0], [342.107513, 21.0], [345.135193, 174.0], [357.123291, 54.0], [360.117889, 40.0], [370.490601, 13.0], [375.144501, 999.0], [446.463806, 11.0], [463.065186, 12.0], [537.192017, 179.0], [563.06012, 15.0], [699.176697, 17.0], [699.24707, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 126.1043 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:5874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347850", "EXTRACTSCAN": "26311", "SCANS": "26311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi9-6921000000-c2cf70a0058db1634cf1"}, "peaks": [[51.3409, 68.0], [53.563599, 69.0], [55.7052, 82.0], [58.960499, 72.0], [59.013, 320.0], [71.0131, 380.0], [71.632103, 81.0], [72.419998, 89.0], [73.0289, 124.0], [74.138397, 76.0], [79.686302, 88.0], [85.018997, 79.0], [89.023903, 686.0], [91.912498, 171.0], [91.915001, 122.0], [101.0243, 284.0], [113.0243, 148.0], [119.034798, 156.0], [119.3965, 92.0], [125.024101, 156.0], [125.096802, 137.0], [125.172096, 82.0], [142.326096, 127.0], [148.597, 98.0], [149.097107, 266.0], [150.384003, 86.0], [153.468506, 93.0], [167.107498, 999.0], [169.014008, 128.0], [179.056198, 167.0], [188.3358, 93.0], [191.034897, 192.0], [205.123199, 126.0], [230.379807, 102.0], [230.487396, 104.0], [259.155792, 169.0], [268.816803, 93.0], [275.020386, 231.0], [300.999603, 282.0], [316.622009, 101.0], [347.204193, 114.0], [421.207306, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 594.1956 Da; putative annotation: N/A; putative formula: C42H22N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:3791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347851", "EXTRACTSCAN": "26312", "SCANS": "26312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9451000000-22562d3c31af72278bd5"}, "peaks": [[59.012501, 999.0], [59.0312, 34.0], [61.184601, 34.0], [68.180801, 33.0], [68.996902, 306.0], [69.033302, 235.0], [70.180397, 97.0], [70.184196, 74.0], [70.892502, 37.0], [71.012497, 478.0], [73.028099, 217.0], [83.012703, 41.0], [85.028099, 119.0], [89.023003, 127.0], [93.033501, 41.0], [93.426804, 38.0], [95.012802, 61.0], [96.777802, 43.0], [99.007301, 84.0], [101.023102, 339.0], [113.023003, 158.0], [119.033501, 68.0], [119.048698, 456.0], [121.028099, 213.0], [137.059204, 38.0], [140.929398, 37.0], [149.023499, 44.0], [161.0448, 97.0], [165.542206, 34.0], [179.054703, 41.0], [223.060303, 741.0], [281.1026, 562.0], [299.113098, 451.0], [341.123688, 607.0], [495.148895, 64.0], [539.973999, 45.0], [633.554077, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 677.6364 Da; putative annotation: N/A; putative formula: C34H75N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.693000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-3_NEG:scan:6270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347852", "EXTRACTSCAN": "26313", "SCANS": "26313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9412400010-33599ff5652ae5c2f94d"}, "peaks": [[50.134998, 62.0], [50.448601, 74.0], [59.014, 759.0], [61.813999, 53.0], [71.014099, 423.0], [72.046204, 64.0], [77.716301, 67.0], [89.024803, 768.0], [95.443398, 54.0], [98.168602, 66.0], [101.024803, 442.0], [113.025299, 228.0], [119.035797, 345.0], [143.036194, 60.0], [277.21701, 464.0], [311.296814, 208.0], [351.365601, 409.0], [397.369293, 141.0], [422.403015, 66.0], [452.412415, 999.0], [694.638672, 112.0], [796.597595, 99.0], [856.518127, 187.0], [856.701416, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 540.4035 Da; putative annotation: N/A; putative formula: C32H60O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:PDA_1mgmL_neg:scan:1886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347853", "EXTRACTSCAN": "26314", "SCANS": "26314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9630000000-b8e7807ae2cc59a73ea3"}, "peaks": [[59.012798, 999.0], [62.362598, 70.0], [71.012901, 528.0], [73.726097, 64.0], [74.241997, 68.0], [89.023499, 919.0], [101.023499, 506.0], [113.0233, 293.0], [119.033997, 706.0], [129.4086, 72.0], [145.278198, 79.0], [179.055893, 171.0], [217.528107, 832.0], [252.193405, 82.0], [264.614502, 79.0], [303.151215, 201.0], [304.234802, 87.0], [502.875397, 88.0], [547.911072, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 15.0109 Da; putative annotation: N/A; putative formula: HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF60_NEG:scan:1655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347854", "EXTRACTSCAN": "26315", "SCANS": "26315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4920000000-b85fcb9c2a1032912fb8"}, "peaks": [[51.091999, 80.0], [53.946201, 78.0], [58.647202, 87.0], [64.665604, 83.0], [74.023903, 317.0], [88.889999, 78.0], [92.118103, 83.0], [98.5298, 99.0], [103.648399, 90.0], [116.049797, 999.0], [142.064896, 202.0], [152.8564, 83.0], [159.092194, 212.0], [174.114594, 87.0], [188.066605, 82.0], [193.603302, 92.0], [193.839294, 84.0], [203.081299, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 271.2698 Da; putative annotation: N/A; putative formula: C20H33NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_1_NEG_C18:scan:10582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347855", "EXTRACTSCAN": "26316", "SCANS": "26316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-9320000000-5a15ad0a368d8d438cc3"}, "peaks": [[50.1325, 45.0], [51.204399, 45.0], [55.0187, 51.0], [57.034401, 159.0], [59.013699, 259.0], [71.013603, 401.0], [72.992996, 107.0], [73.029297, 59.0], [74.024803, 116.0], [75.008598, 988.0], [75.013702, 114.0], [85.029297, 931.0], [87.008598, 208.0], [91.851402, 51.0], [95.013702, 124.0], [96.959801, 149.0], [99.008598, 120.0], [100.9338, 102.0], [109.329903, 57.0], [111.009201, 77.0], [113.0243, 789.0], [115.003403, 72.0], [117.019302, 66.0], [129.018997, 91.0], [130.936996, 44.0], [157.014694, 153.0], [175.024994, 96.0], [178.2901, 137.0], [203.290802, 48.0], [271.22879, 999.0], [313.240112, 140.0], [385.259613, 154.0], [429.251007, 108.0], [442.058594, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 192.1123 Da; putative annotation: (.+/-.)7-epi-Jasmonic acid; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:8034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347856", "EXTRACTSCAN": "26317", "SCANS": "26317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9615000000-b668409ebf26aaf603e9"}, "peaks": [[56.217701, 29.0], [59.012299, 999.0], [70.313103, 35.0], [71.012299, 403.0], [72.898697, 32.0], [72.991898, 42.0], [75.710899, 35.0], [80.963699, 57.0], [83.012001, 46.0], [85.028099, 50.0], [85.963501, 36.0], [89.022797, 538.0], [101.022499, 358.0], [105.136497, 39.0], [108.526001, 42.0], [112.9841, 67.0], [113.022797, 217.0], [118.491302, 38.0], [119.032997, 185.0], [125.041702, 52.0], [130.941193, 43.0], [141.015396, 74.0], [147.115997, 379.0], [170.070602, 54.0], [207.060699, 50.0], [207.922501, 39.0], [209.079102, 41.0], [209.115204, 170.0], [213.191696, 37.0], [221.077194, 42.0], [241.276199, 56.0], [289.064087, 49.0], [339.03949, 55.0], [357.049408, 61.0], [371.123688, 265.0], [371.169708, 944.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 286.0476 Da; putative annotation: N/A; putative formula: C15H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_Aa:scan:768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347857", "EXTRACTSCAN": "26318", "SCANS": "26318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-8960000000-9a96df46ee9ba3c0e614"}, "peaks": [[57.033798, 43.0], [59.013199, 163.0], [71.013397, 89.0], [75.0084, 90.0], [75.798698, 32.0], [85.029198, 473.0], [89.023697, 53.0], [95.013603, 171.0], [96.742203, 37.0], [99.008598, 217.0], [113.024597, 999.0], [117.019501, 66.0], [125.2658, 34.0], [128.716202, 39.0], [133.662903, 36.0], [171.2901, 34.0], [175.025803, 56.0], [176.086197, 37.0], [176.220093, 50.0], [178.212906, 37.0], [197.060699, 65.0], [241.050507, 928.0], [242.054504, 61.0], [315.933502, 43.0], [459.836395, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 31.9278 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RZM_BESC-388-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run610:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347858", "EXTRACTSCAN": "26319", "SCANS": "26319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0khi-9700000000-4e662ca3ff52c89f010b"}, "peaks": [[55.018799, 153.0], [57.0345, 36.0], [58.005901, 16.0], [59.013699, 755.0], [59.015598, 51.0], [59.016399, 27.0], [69.0345, 23.0], [71.013802, 707.0], [71.016197, 37.0], [71.017197, 23.0], [72.992996, 23.0], [73.029404, 117.0], [83.013802, 51.0], [85.029503, 115.0], [89.024399, 439.0], [89.029198, 12.0], [92.919998, 42.0], [96.960197, 10.0], [97.029503, 34.0], [101.024399, 577.0], [101.028397, 22.0], [101.030197, 18.0], [103.040001, 13.0], [112.985703, 115.0], [113.024498, 61.0], [115.0401, 30.0], [119.035004, 113.0], [131.035004, 62.0], [136.909897, 23.0], [143.034897, 15.0], [149.045593, 33.0], [161.0457, 13.0], [163.061203, 192.0], [179.056305, 12.0], [181.071793, 999.0], [181.080994, 16.0], [181.086197, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ACETATE (delta mass: 345.3127 Da; putative annotation: N/A; putative formula: C22H39N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:13481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347859", "EXTRACTSCAN": "26320", "SCANS": "26320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-4530900000-9544fda11f7b2a5101d2"}, "peaks": [[54.458599, 79.0], [70.006302, 117.0], [74.954803, 110.0], [78.958504, 138.0], [84.110901, 98.0], [91.911797, 93.0], [91.914299, 223.0], [95.611, 84.0], [96.059303, 111.0], [98.308098, 109.0], [102.147301, 98.0], [104.584801, 114.0], [112.889397, 97.0], [115.9207, 99.0], [121.825401, 101.0], [133.587097, 103.0], [149.5271, 94.0], [152.014694, 103.0], [152.995697, 168.0], [156.048203, 92.0], [162.123993, 103.0], [166.177994, 100.0], [171.4048, 102.0], [180.784302, 100.0], [186.9655, 98.0], [207.577194, 116.0], [215.156494, 92.0], [215.315002, 86.0], [221.461197, 95.0], [228.523697, 95.0], [241.321503, 93.0], [264.014496, 105.0], [275.624695, 88.0], [277.949585, 99.0], [281.247711, 109.0], [330.948486, 111.0], [437.244812, 116.0], [473.362091, 999.0], [474.36911, 537.0], [475.378906, 960.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 68.1456 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MOCK_0HRS_E_LIPID_168_NEG_19Apr16_Legolas_HSS-T3_A925:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347860", "EXTRACTSCAN": "26321", "SCANS": "26321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-053ddfe0d72e3fe4dd2c"}, "peaks": [[83.170197, 24.0], [109.191399, 108.0], [151.110397, 36.0], [199.054001, 143.0], [207.203201, 59.0], [209.179199, 94.0], [210.271301, 35.0], [222.520004, 47.0], [223.223801, 999.0], [240.306107, 36.0], [249.219894, 147.0], [250.223007, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 276.1842 Da; putative annotation: N/A; putative formula: C9H24N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:3693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347861", "EXTRACTSCAN": "26322", "SCANS": "26322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9600000000-99649ee5f8c5170d7816"}, "peaks": [[59.013302, 83.0], [71.012199, 149.0], [71.012802, 270.0], [71.013298, 375.0], [71.013901, 315.0], [71.014503, 188.0], [71.015099, 72.0], [72.9925, 110.0], [72.993103, 106.0], [75.007401, 113.0], [75.008003, 180.0], [75.008598, 189.0], [75.0093, 126.0], [85.027603, 169.0], [85.028397, 334.0], [85.029099, 501.0], [85.0298, 472.0], [85.030602, 296.0], [85.031303, 134.0], [87.007401, 96.0], [87.008202, 153.0], [87.009003, 161.0], [87.009697, 107.0], [95.012802, 127.0], [95.013702, 171.0], [95.014603, 138.0], [95.015404, 81.0], [99.007004, 128.0], [99.007896, 214.0], [99.008904, 255.0], [99.009804, 183.0], [99.010696, 101.0], [113.020401, 86.0], [113.0215, 313.0], [113.022697, 646.0], [113.023804, 999.0], [113.025002, 991.0], [113.0261, 637.0], [113.027199, 306.0], [113.028397, 88.0], [117.019402, 81.0], [159.031204, 102.0], [159.033096, 106.0], [175.021805, 72.0], [175.024002, 109.0], [175.026199, 104.0], [275.169708, 106.0], [275.174103, 166.0], [275.178406, 171.0], [275.182709, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 36.045 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:3664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347862", "EXTRACTSCAN": "26323", "SCANS": "26323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-2452824d2ce4d3ae0c8a"}, "peaks": [[79.957603, 98.0], [80.965401, 12.0], [91.042999, 16.0], [106.017502, 13.0], [116.014397, 16.0], [118.030197, 54.0], [122.061501, 32.0], [135.033005, 63.0], [136.040802, 66.0], [143.984497, 11.0], [150.003006, 13.0], [150.056503, 999.0], [150.093002, 12.0], [157.992203, 56.0], [158.001694, 12.0], [163.999207, 13.0], [166.051605, 13.0], [193.934494, 13.0], [193.960403, 19.0], [193.969193, 57.0], [193.981293, 62.0], [193.992401, 15.0], [194.002396, 12.0], [194.011505, 13.0], [194.021103, 130.0], [194.046402, 301.0], [194.082794, 46.0], [194.093307, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 671.4982 Da; putative annotation: N/A; putative formula: C48H66NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.554000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:2224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347863", "EXTRACTSCAN": "26324", "SCANS": "26324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9400000030-765ab009ce740c34d253"}, "peaks": [[59.012299, 680.0], [61.9869, 162.0], [62.4902, 16.0], [68.210197, 16.0], [71.008698, 25.0], [71.012398, 815.0], [72.991402, 88.0], [73.028, 104.0], [78.957397, 22.0], [83.012299, 106.0], [85.028, 142.0], [87.007004, 89.0], [89.023003, 908.0], [89.397301, 38.0], [91.924004, 94.0], [95.012398, 39.0], [97.027901, 33.0], [100.448502, 18.0], [101.023003, 547.0], [102.026299, 20.0], [112.9841, 35.0], [113.023003, 392.0], [119.033897, 221.0], [129.974701, 19.0], [131.033997, 83.0], [143.034103, 73.0], [144.084702, 18.0], [149.044907, 25.0], [161.044601, 115.0], [174.954803, 24.0], [179.055206, 100.0], [181.158798, 41.0], [198.186005, 28.0], [199.169907, 83.0], [218.727005, 20.0], [221.066193, 30.0], [224.201599, 167.0], [240.196503, 27.0], [290.060791, 23.0], [480.442596, 202.0], [481.44989, 27.0], [642.494812, 29.0], [804.548218, 999.0], [805.552612, 376.0], [806.550415, 37.0], [850.56012, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 238.0994 Da; putative annotation: N/A; putative formula: C16H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B3:scan:883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347864", "EXTRACTSCAN": "26325", "SCANS": "26325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-7910000000-c9efa4e5291a0d13663d"}, "peaks": [[50.1152, 49.0], [51.339401, 58.0], [59.013199, 587.0], [71.013397, 469.0], [78.227402, 75.0], [85.007896, 291.0], [85.029503, 156.0], [87.008598, 101.0], [89.024101, 970.0], [101.024498, 364.0], [113.024498, 492.0], [114.934799, 68.0], [119.035698, 247.0], [121.854103, 51.0], [125.024597, 62.0], [133.953506, 61.0], [139.004395, 185.0], [153.019897, 126.0], [154.027298, 533.0], [168.043701, 229.0], [169.050598, 999.0], [193.923004, 59.0], [201.056198, 121.0], [214.064697, 149.0], [229.087906, 81.0], [247.098297, 100.0], [289.105988, 63.0], [341.101288, 100.0], [386.134308, 137.0], [409.151215, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 345.106 Da; putative annotation: N/A; putative formula: C12H7N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347865", "EXTRACTSCAN": "26326", "SCANS": "26326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-8c9784cd91a7c1e50636"}, "peaks": [[71.012398, 68.0], [71.013, 56.0], [73.027901, 61.0], [73.028503, 56.0], [89.022301, 79.0], [89.023102, 100.0], [89.023903, 75.0], [97.028099, 70.0], [101.021103, 121.0], [101.022003, 215.0], [101.023003, 294.0], [101.024002, 243.0], [101.024902, 145.0], [119.032997, 55.0], [119.034203, 57.0], [143.031296, 76.0], [143.033005, 121.0], [143.034607, 126.0], [143.036194, 83.0], [161.038101, 102.0], [161.039993, 344.0], [161.042007, 670.0], [161.0439, 999.0], [161.045807, 935.0], [161.047806, 586.0], [161.049698, 264.0], [161.051697, 73.0], [179.050201, 149.0], [179.052505, 275.0], [179.054794, 390.0], [179.057098, 339.0], [179.059296, 206.0], [179.0616, 84.0], [221.059692, 63.0], [221.062897, 110.0], [221.065994, 145.0], [221.069107, 115.0], [221.072205, 68.0], [263.0755, 75.0], [263.07959, 73.0], [281.082306, 57.0], [281.086792, 81.0], [281.091187, 71.0], [341.096985, 55.0], [341.102997, 95.0], [341.108887, 122.0], [341.114899, 94.0], [341.120911, 55.0], [503.154785, 56.0], [503.165497, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 565.5805 Da; putative annotation: N/A; putative formula: C37H75NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.637000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:7797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347866", "EXTRACTSCAN": "26327", "SCANS": "26327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abd-9311022100-28dfa5ddb29237752039"}, "peaks": [[59.012501, 999.0], [61.987, 113.0], [62.133999, 49.0], [62.590599, 42.0], [71.012497, 610.0], [74.0233, 60.0], [75.007401, 106.0], [85.028198, 79.0], [89.023003, 346.0], [95.012802, 50.0], [96.778801, 262.0], [101.023102, 287.0], [113.023201, 159.0], [115.919197, 95.0], [118.0495, 122.0], [119.033401, 183.0], [123.867996, 53.0], [130.049606, 57.0], [143.033997, 86.0], [179.055099, 85.0], [217.372299, 52.0], [225.221802, 152.0], [249.905304, 51.0], [271.22699, 93.0], [312.247009, 54.0], [374.291809, 343.0], [444.301392, 51.0], [564.499084, 478.0], [582.509583, 204.0], [606.900024, 58.0], [698.631287, 603.0], [744.564575, 585.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 371.2052 Da; putative annotation: N/A; putative formula: C17H29N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347867", "EXTRACTSCAN": "26328", "SCANS": "26328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9400020000-78016bff45e22a8b92e3"}, "peaks": [[54.814201, 51.0], [58.831402, 50.0], [59.014099, 999.0], [60.017399, 86.0], [71.014099, 519.0], [72.017601, 76.0], [72.604301, 49.0], [73.0299, 110.0], [84.004997, 49.0], [85.029999, 123.0], [89.024803, 767.0], [89.031303, 79.0], [90.028297, 147.0], [101.024902, 380.0], [102.028397, 55.0], [113.025002, 292.0], [116.651497, 52.0], [119.035301, 343.0], [143.036194, 78.0], [143.1875, 51.0], [161.0466, 89.0], [179.056702, 75.0], [282.075104, 46.0], [286.891907, 71.0], [388.207794, 106.0], [459.131195, 110.0], [460.144989, 115.0], [474.123413, 55.0], [504.132812, 145.0], [505.147614, 74.0], [550.129578, 228.0], [550.26178, 491.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 623.5585 Da; putative annotation: N/A; putative formula: C41H73N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "802.615000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096973_n:scan:2837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347868", "EXTRACTSCAN": "26329", "SCANS": "26329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9520000000-ff2149c2019d0ad0d878"}, "peaks": [[56.909698, 93.0], [59.012402, 999.0], [59.638599, 149.0], [71.012299, 554.0], [85.028503, 124.0], [89.023102, 951.0], [101.022903, 569.0], [112.983902, 148.0], [113.022697, 294.0], [119.033401, 451.0], [170.720306, 123.0], [179.056198, 186.0], [218.358704, 136.0], [255.235001, 171.0], [279.232697, 350.0], [281.284607, 164.0], [442.867889, 154.0], [775.407227, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine-6-phosphate (delta mass: 203.0705 Da; putative annotation: N/A; putative formula: C8H14NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_11b_NEG:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347869", "EXTRACTSCAN": "26330", "SCANS": "26330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-9511050000-9131f0f2c08404c0db52"}, "peaks": [[55.901699, 34.0], [59.625099, 15.0], [62.191502, 20.0], [79.9562, 22.0], [96.564301, 22.0], [96.959099, 999.0], [96.9664, 38.0], [110.9748, 299.0], [120.124001, 19.0], [130.757401, 18.0], [134.080093, 18.0], [138.969696, 37.0], [142.050201, 51.0], [152.985306, 60.0], [180.980606, 92.0], [198.990997, 84.0], [223.547195, 52.0], [227.854797, 17.0], [271.455597, 20.0], [282.028809, 114.0], [300.039612, 163.0], [385.690002, 20.0], [388.091309, 41.0], [443.097687, 123.0], [503.118805, 738.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU092754 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 101.0 Da; putative annotation: N/A; putative formula: C5H-1N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_104RZM_SKWA-24-3-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run468:scan:1923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347870", "EXTRACTSCAN": "26331", "SCANS": "26331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-1a4707f45a17198f40be"}, "peaks": [[108.021698, 14.0], [109.029503, 226.0], [121.029701, 18.0], [147.912704, 11.0], [147.9216, 13.0], [150.032303, 23.0], [165.019302, 33.0], [166.027298, 32.0], [177.019501, 33.0], [178.027206, 106.0], [181.050705, 163.0], [193.050598, 999.0], [202.078796, 173.0], [202.0961, 32.0], [202.100494, 21.0], [303.087494, 111.0], [303.217896, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 544.3403 Da; putative annotation: N/A; putative formula: C32H48O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Medicago-5-449-3b-R_IR02_rerun_219:scan:4839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347871", "EXTRACTSCAN": "26332", "SCANS": "26332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-3700000900-ce9c96767e2ea452dc73"}, "peaks": [[59.012402, 12.0], [71.012199, 17.0], [85.028099, 231.0], [95.012299, 76.0], [103.002098, 19.0], [113.023003, 631.0], [116.399803, 11.0], [116.543297, 10.0], [161.508606, 11.0], [166.052399, 19.0], [175.023895, 118.0], [235.044296, 52.0], [350.361115, 12.0], [719.365906, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 194.1312 Da; putative annotation: Dihydrojasmonic Acid; putative formula: C12H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347872", "EXTRACTSCAN": "26333", "SCANS": "26333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9000000000-1aec373a64a9266edeea"}, "peaks": [[55.021702, 10.0], [57.0, 19.0], [58.835602, 13.0], [59.0163, 999.0], [59.056499, 26.0], [60.0168, 20.0], [71.0158, 406.0], [85.0308, 55.0], [89.0252, 341.0], [89.051399, 13.0], [89.0634, 12.0], [90.026901, 12.0], [101.024696, 24.0], [113.023804, 27.0], [119.035004, 12.0], [171.104004, 42.0], [193.123596, 75.0], [197.116592, 18.0], [199.138199, 13.0], [209.115799, 13.0], [209.127701, 13.0], [211.128693, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380872-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid (delta mass: 921.0069 Da; putative annotation: N/A; putative formula: C43H27N3O9S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1368.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3306:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347873", "EXTRACTSCAN": "26334", "SCANS": "26334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uec-0950000000-092f75cdbb31e2fafb84"}, "peaks": [[93.850197, 11.0], [99.0149, 10.0], [109.031403, 117.0], [117.038002, 11.0], [121.029701, 41.0], [121.600502, 11.0], [122.0401, 23.0], [123.045898, 129.0], [128.984299, 15.0], [134.036301, 31.0], [135.046906, 11.0], [145.027695, 11.0], [147.0439, 37.0], [151.042206, 32.0], [163.040497, 52.0], [165.056702, 252.0], [173.025803, 50.0], [177.024307, 14.0], [178.0289, 18.0], [179.037094, 54.0], [181.051804, 752.0], [182.058502, 38.0], [189.021103, 47.0], [190.026596, 15.0], [191.036499, 585.0], [192.040207, 35.0], [193.050598, 59.0], [209.046906, 93.0], [217.014603, 10.0], [225.046204, 18.0], [231.023193, 12.0], [235.024704, 143.0], [253.036102, 999.0], [254.041901, 109.0], [255.039505, 11.0], [271.046509, 101.0], [447.096313, 107.0], [448.096802, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid, 2-hydroxy-4-methoxy-6-methyl-, 5,6,7,8-tetrahydro-7-hydroxy-7-methyl-8-oxo-3-(1-propen-1-yl)-1H-2-benzopyran-6-yl ester (delta mass: 800.3081 Da; putative annotation: N/A; putative formula: C47H44N8OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1199.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_GE5_01_8228:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347874", "EXTRACTSCAN": "26335", "SCANS": "26335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0981000000-1f64473f5d505e5d16df"}, "peaks": [[96.775597, 27.0], [107.050598, 18.0], [109.029701, 32.0], [112.978203, 11.0], [122.037201, 38.0], [133.063507, 10.0], [135.044907, 248.0], [135.081299, 24.0], [137.060104, 110.0], [148.009705, 22.0], [149.058304, 111.0], [161.060699, 16.0], [163.076401, 30.0], [173.055206, 19.0], [174.0681, 22.0], [175.034302, 24.0], [175.076096, 143.0], [176.051407, 15.0], [180.039993, 100.0], [181.047302, 196.0], [182.051697, 16.0], [184.046005, 16.0], [190.100601, 35.0], [191.049301, 11.0], [192.988693, 41.0], [215.070908, 22.0], [217.086304, 999.0], [218.090698, 142.0], [285.118713, 20.0], [303.058899, 13.0], [323.123291, 20.0], [355.151001, 18.0], [366.982697, 20.0], [399.144897, 91.0], [400.146301, 20.0], [401.117401, 15.0], [501.03891, 10.0], [503.091095, 11.0], [517.231873, 11.0], [640.440796, 20.0], [663.237671, 14.0], [673.00769, 13.0], [677.216675, 12.0], [795.303528, 15.0], [841.844788, 10.0], [965.40918, 12.0], [1087.646606, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 402.2973 Da; putative annotation: N/A; putative formula: C26H44O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_02472:scan:7996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347875", "EXTRACTSCAN": "26336", "SCANS": "26336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9400000000-b83a4214906709519ced"}, "peaks": [[53.003101, 42.0], [58.892101, 42.0], [59.013401, 999.0], [62.5401, 34.0], [62.912601, 44.0], [66.393097, 44.0], [68.279198, 41.0], [70.121399, 36.0], [71.013702, 85.0], [73.029297, 87.0], [85.029404, 115.0], [89.024399, 343.0], [93.732498, 43.0], [101.024399, 233.0], [103.039803, 322.0], [107.825897, 42.0], [112.985802, 94.0], [119.034698, 77.0], [137.657501, 37.0], [145.050705, 41.0], [162.5737, 42.0], [163.061295, 65.0], [170.249603, 39.0], [181.561203, 42.0], [207.400696, 39.0], [243.524597, 42.0], [265.14801, 53.0], [496.109589, 46.0], [564.814575, 45.0], [565.285583, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 229.1671 Da; putative annotation: N/A; putative formula: C12H23NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:8_1_clavu_M_SAMPLE_OE_5-Media_7_A8_Neg:scan:2229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347876", "EXTRACTSCAN": "26337", "SCANS": "26337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-ba8949cda384755c0c3f"}, "peaks": [[80.049103, 11.0], [81.032997, 61.0], [82.028297, 327.0], [82.952599, 91.0], [83.048698, 13.0], [84.0075, 14.0], [84.043999, 39.0], [84.949699, 40.0], [85.028099, 44.0], [92.049103, 46.0], [94.028397, 111.0], [96.0438, 10.0], [98.023499, 11.0], [98.0597, 16.0], [107.036301, 37.0], [107.048599, 12.0], [108.043999, 904.0], [109.015602, 15.0], [109.027901, 21.0], [110.023399, 41.0], [110.059601, 41.0], [111.043503, 15.0], [112.039001, 253.0], [114.054604, 43.0], [124.039101, 81.0], [126.054604, 56.0], [136.039093, 999.0], [137.095795, 16.0], [196.060501, 11.0], [198.0401, 149.0], [198.112503, 77.0], [212.103607, 10.0], [409.174011, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of americanin D (delta mass: 35.9735 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_34_52_EMR_04_45_VC_Ascentis_neg-EMR_04_45_VC:scan:155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347877", "EXTRACTSCAN": "26338", "SCANS": "26338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0901000000-2ec4274aa578cc6e407a"}, "peaks": [[129.027695, 17.0], [135.044006, 86.0], [147.047699, 31.0], [162.031693, 523.0], [163.039001, 999.0], [165.054199, 273.0], [297.076599, 44.0], [297.086395, 35.0], [309.070587, 40.0], [309.078705, 18.0], [317.050995, 18.0], [327.08609, 170.0], [363.253693, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 168.0782 Da; putative annotation: N/A; putative formula: C9H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020311_21:scan:1895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347878", "EXTRACTSCAN": "26339", "SCANS": "26339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-a6c0a023f708da29ca88"}, "peaks": [[160.060806, 40.0], [161.040695, 56.0], [162.037003, 63.0], [268.001892, 14.0], [269.031189, 49.0], [282.976501, 17.0], [285.108185, 999.0], [286.069489, 79.0], [293.039093, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381051-01_C29H39NO8_2-(4-Hydroxy-6-methoxy-1-oxo-5-{[(2E,6Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid (delta mass: 529.2626 Da; putative annotation: N/A; putative formula: C26H44NO6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1057.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8275:scan:579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347879", "EXTRACTSCAN": "26340", "SCANS": "26340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0190000000-a425e54d9d6860a7f435"}, "peaks": [[177.0065, 34.0], [178.014099, 29.0], [178.9991, 12.0], [191.021805, 27.0], [192.030197, 364.0], [193.033997, 18.0], [205.038803, 103.0], [206.045807, 87.0], [207.052795, 79.0], [220.0616, 824.0], [221.065994, 32.0], [235.085007, 182.0], [239.079193, 47.0], [249.065002, 14.0], [264.052094, 15.0], [267.07489, 171.0], [279.075012, 999.0], [280.077606, 70.0], [283.067902, 13.0], [311.064789, 114.0], [324.071198, 17.0], [528.260803, 104.0], [529.264221, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 339.1317 Da; putative annotation: N/A; putative formula: C16H21NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "568.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:1007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347880", "EXTRACTSCAN": "26341", "SCANS": "26341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9110130000-21d08fb61fa4177a7292"}, "peaks": [[63.125198, 16.0], [63.128502, 27.0], [69.304298, 15.0], [78.957703, 999.0], [96.968399, 201.0], [99.924896, 13.0], [116.927498, 29.0], [138.978897, 42.0], [150.979507, 25.0], [151.025803, 16.0], [192.990601, 31.0], [208.985001, 66.0], [211.000793, 76.0], [438.117188, 186.0], [568.143982, 494.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 250.1541 Da; putative annotation: N/A; putative formula: C11H18N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:9689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347881", "EXTRACTSCAN": "26342", "SCANS": "26342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9434100000-9b5c173d58b3c65645a0"}, "peaks": [[51.733601, 47.0], [59.012402, 999.0], [61.986599, 57.0], [64.162598, 54.0], [66.827202, 52.0], [69.032898, 80.0], [71.012299, 130.0], [73.027901, 155.0], [78.957397, 58.0], [85.028099, 96.0], [89.022797, 75.0], [95.2174, 55.0], [100.334801, 55.0], [101.058899, 109.0], [113.059196, 95.0], [115.0746, 83.0], [127.074699, 108.0], [139.073898, 71.0], [141.015594, 88.0], [143.069504, 95.0], [152.9944, 150.0], [200.744797, 57.0], [205.106293, 347.0], [230.533905, 55.0], [249.109894, 102.0], [249.1465, 177.0], [309.066986, 57.0], [331.189301, 117.0], [331.245605, 241.0], [332.99469, 102.0], [353.189087, 306.0], [353.234497, 136.0], [372.984985, 62.0], [412.988586, 108.0], [413.254913, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380872-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid (delta mass: 448.1008 Da; putative annotation: N/A; putative formula: C14H28N2O8S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3306:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347882", "EXTRACTSCAN": "26343", "SCANS": "26343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uec-0940000000-0a8e53378caae66ba5d3"}, "peaks": [[109.030602, 151.0], [121.030098, 24.0], [122.037804, 15.0], [123.045197, 159.0], [134.037598, 40.0], [135.046799, 12.0], [145.028595, 17.0], [151.041595, 62.0], [163.040802, 55.0], [165.056503, 249.0], [173.026703, 15.0], [177.021896, 26.0], [178.028, 39.0], [179.0354, 56.0], [181.0513, 809.0], [182.055496, 23.0], [189.019699, 82.0], [191.035797, 534.0], [192.040802, 10.0], [193.051102, 76.0], [209.048004, 80.0], [217.016998, 10.0], [225.043503, 12.0], [235.027206, 81.0], [253.036697, 999.0], [254.037796, 50.0], [271.048096, 57.0], [447.092712, 98.0], [448.101501, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385009-01!(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid (delta mass: 362.1287 Da; putative annotation: N/A; putative formula: C9H22N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "905.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E11_GE11_01_3050:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347883", "EXTRACTSCAN": "26344", "SCANS": "26344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0903000000-a2d76cebd12accdb9c4c"}, "peaks": [[93.034203, 53.0], [117.030701, 18.0], [134.035599, 211.0], [137.023193, 308.0], [149.062805, 33.0], [155.033401, 63.0], [160.0168, 20.0], [161.020996, 10.0], [173.043304, 999.0], [175.039001, 37.0], [178.026596, 15.0], [189.014297, 11.0], [191.059097, 54.0], [193.048904, 365.0], [194.052399, 16.0], [257.081512, 15.0], [341.091614, 17.0], [349.092285, 153.0], [350.094696, 24.0], [359.118896, 20.0], [367.10199, 545.0], [368.111389, 44.0], [543.159729, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 349.1437 Da; putative annotation: N/A; putative formula: C21H15N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:3874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347884", "EXTRACTSCAN": "26345", "SCANS": "26345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-e69d6f818865e2366993"}, "peaks": [[59.013699, 30.0], [71.013702, 10.0], [75.008698, 24.0], [85.029404, 66.0], [95.013802, 28.0], [99.008698, 36.0], [103.0037, 32.0], [113.024399, 418.0], [117.019203, 21.0], [129.019501, 14.0], [150.055893, 105.0], [154.049698, 10.0], [157.014297, 15.0], [175.024796, 158.0], [197.067993, 999.0], [326.088501, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 132.098 Da; putative annotation: N/A; putative formula: H8N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-1_neg:scan:3160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347885", "EXTRACTSCAN": "26346", "SCANS": "26346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0910000000-31ba17b19e7822d5abcf"}, "peaks": [[82.030998, 58.0], [83.035599, 46.0], [110.041901, 10.0], [111.0317, 32.0], [112.040604, 68.0], [113.043701, 53.0], [115.0933, 16.0], [127.0504, 20.0], [128.054398, 16.0], [130.086304, 49.0], [131.088699, 55.0], [141.103104, 110.0], [142.106201, 185.0], [155.129196, 29.0], [168.090805, 14.0], [169.096497, 36.0], [170.100494, 33.0], [170.143295, 21.0], [180.123093, 11.0], [196.117203, 22.0], [197.129395, 119.0], [198.132095, 999.0], [242.122696, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 245.1988 Da; putative annotation: N/A; putative formula: C13H27NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347886", "EXTRACTSCAN": "26347", "SCANS": "26347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-3900000000-7a6a0d83664fe2702178"}, "peaks": [[80.049103, 11.0], [81.033096, 62.0], [82.028297, 360.0], [82.952599, 151.0], [83.048798, 10.0], [84.007599, 12.0], [84.043999, 35.0], [84.949799, 11.0], [85.027901, 41.0], [88.038902, 36.0], [92.049004, 48.0], [94.028297, 111.0], [95.012199, 12.0], [98.059898, 15.0], [107.036201, 41.0], [108.043999, 873.0], [109.028099, 24.0], [110.0233, 41.0], [110.059601, 41.0], [111.043602, 12.0], [112.038902, 266.0], [124.039001, 74.0], [126.054703, 56.0], [129.102005, 11.0], [130.085999, 19.0], [134.023407, 12.0], [136.039093, 999.0], [137.042603, 11.0], [171.1129, 33.0], [198.039902, 176.0], [399.224701, 42.0], [443.252686, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 199.9125 Da; putative annotation: N/A; putative formula: C3H4O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.968000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347887", "EXTRACTSCAN": "26348", "SCANS": "26348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9200000000-02a793d45e58dc735dd4"}, "peaks": [[57.9109, 49.0], [61.859798, 47.0], [65.635696, 49.0], [71.667801, 50.0], [78.959099, 999.0], [83.326202, 49.0], [96.960098, 72.0], [102.517097, 55.0], [134.047501, 117.0], [155.402695, 52.0], [198.905502, 115.0], [202.191101, 55.0], [405.839203, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-amino-5-[2-[[(3S)-2,3-dihydroxy-2-[(1S)-1-hydroxyethyl]butanoyl]oxymethyl]anilino]-5-oxopentanoic acid (delta mass: 420.1638 Da; putative annotation: N/A; putative formula: C21H29N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_RC4_01_8478:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347888", "EXTRACTSCAN": "26349", "SCANS": "26349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0911000000-a5ebe44ff4d407aa20d2"}, "peaks": [[101.025597, 46.0], [119.037102, 58.0], [128.033401, 20.0], [130.992996, 12.0], [163.060806, 999.0], [215.077194, 27.0], [233.090195, 29.0], [251.105698, 99.0], [255.075699, 15.0], [273.085693, 25.0], [349.120087, 17.0], [357.110504, 44.0], [397.1633, 119.0], [539.184875, 18.0], [583.210571, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-ALPHA,11-BETA,17-ALPHA,21-TETRAHYDROXY- 5-ALPHA-PREGNAN-20-ONE (delta mass: 46.0049 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P6_D1-D12_NEG:scan:4586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347889", "EXTRACTSCAN": "26350", "SCANS": "26350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0009000000-78e9649a9494453ef366"}, "peaks": [[125.060097, 112.0], [173.522705, 12.0], [206.897202, 20.0], [283.168915, 11.0], [299.163391, 25.0], [301.179993, 630.0], [302.183594, 85.0], [305.210999, 12.0], [319.190399, 157.0], [320.193909, 25.0], [333.206604, 22.0], [335.22171, 999.0], [336.225006, 171.0], [347.221802, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 260.181 Da; putative annotation: N/A; putative formula: C14H28O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347890", "EXTRACTSCAN": "26351", "SCANS": "26351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9303020000-781083c57932eb53581f"}, "peaks": [[59.014099, 999.0], [71.014397, 240.0], [73.0299, 90.0], [89.025002, 274.0], [101.025398, 280.0], [113.0243, 201.0], [116.929398, 132.0], [119.036003, 99.0], [272.643585, 77.0], [338.088593, 78.0], [341.102203, 115.0], [353.102112, 190.0], [387.764313, 86.0], [393.093201, 125.0], [541.270386, 220.0], [555.170227, 130.0], [559.264404, 123.0], [601.208984, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetamido-2-deoxy-3-O-(.alpha.-L-fucopyranosyl)-D-glucopyranose (delta mass: 117.078 Da; putative annotation: N/A; putative formula: C5H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:2728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347891", "EXTRACTSCAN": "26352", "SCANS": "26352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7o-2930300000-c6f95535f865b90c79c6"}, "peaks": [[55.019402, 68.0], [58.0299, 122.0], [59.014599, 41.0], [79.957703, 21.0], [83.013901, 280.0], [84.016998, 16.0], [116.0718, 76.0], [124.006699, 415.0], [137.033203, 14.0], [142.050598, 999.0], [143.055801, 21.0], [144.057404, 32.0], [154.0616, 135.0], [156.990601, 33.0], [202.072296, 497.0], [204.080795, 17.0], [221.9841, 26.0], [279.17511, 20.0], [286.977203, 205.0], [323.163513, 21.0], [358.192688, 45.0], [366.137207, 68.0], [367.126709, 34.0], [483.134613, 52.0], [483.156799, 26.0], [483.192505, 78.0], [483.218903, 266.0], [483.245605, 110.0], [483.280212, 26.0], [483.297913, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 715.5892 Da; putative annotation: N/A; putative formula: C40H81N3O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "894.645000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:7855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347892", "EXTRACTSCAN": "26353", "SCANS": "26353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9602501050-dac30f960251836c4c0e"}, "peaks": [[59.013901, 517.0], [61.988602, 50.0], [71.013901, 347.0], [89.024399, 730.0], [99.070099, 47.0], [101.024597, 399.0], [113.0243, 208.0], [116.928398, 60.0], [118.754204, 42.0], [119.034897, 382.0], [161.045502, 50.0], [179.056107, 139.0], [253.217804, 85.0], [337.348694, 249.0], [365.342804, 73.0], [383.352997, 137.0], [408.387787, 54.0], [438.394989, 999.0], [626.886597, 45.0], [678.611511, 123.0], [696.614624, 84.0], [858.666077, 777.0], [894.633728, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 496.3044 Da; putative annotation: Massbank:PR309164 MGMG 18:3; putative formula: C27H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:8442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347893", "EXTRACTSCAN": "26354", "SCANS": "26354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00p1-9454200000-8cc2bee67f2aac49135f"}, "peaks": [[55.0187, 36.0], [59.011002, 38.0], [59.013802, 562.0], [59.018398, 20.0], [61.9883, 31.0], [69.478996, 47.0], [69.4832, 76.0], [71.013802, 397.0], [72.992897, 43.0], [73.029404, 77.0], [80.516899, 18.0], [81.034798, 18.0], [83.013702, 47.0], [85.029602, 110.0], [87.008499, 108.0], [89.019302, 36.0], [89.024399, 428.0], [95.014, 28.0], [97.029404, 80.0], [99.008797, 31.0], [101.0243, 310.0], [104.301598, 18.0], [108.538399, 21.0], [111.480301, 21.0], [113.024597, 159.0], [119.034897, 170.0], [125.024399, 154.0], [128.955307, 18.0], [130.401794, 19.0], [135.413101, 18.0], [143.035202, 77.0], [155.123093, 18.0], [161.045807, 76.0], [163.404495, 20.0], [169.361206, 19.0], [179.056198, 89.0], [217.071594, 28.0], [221.066803, 26.0], [235.082504, 180.0], [253.093506, 41.0], [277.216705, 999.0], [278.2211, 171.0], [287.078705, 27.0], [305.087891, 32.0], [323.098297, 21.0], [354.363892, 20.0], [397.135315, 986.0], [398.139191, 156.0], [415.145813, 471.0], [416.150513, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 194.0786 Da; putative annotation: Perseitol; putative formula: C7H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:4272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347894", "EXTRACTSCAN": "26355", "SCANS": "26355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvi-9703000000-d481dc284327e2a33a01"}, "peaks": [[56.346901, 54.0], [59.0103, 75.0], [59.013199, 999.0], [61.761799, 50.0], [71.013397, 293.0], [82.291298, 52.0], [85.029198, 77.0], [85.128601, 50.0], [87.5625, 65.0], [89.024101, 353.0], [101.024399, 130.0], [113.024597, 112.0], [119.035301, 103.0], [127.001404, 650.0], [141.017303, 345.0], [151.061798, 92.0], [179.056107, 175.0], [193.134293, 58.0], [313.113586, 694.0], [355.927612, 58.0], [366.851196, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 508.3048 Da; putative annotation: [(1R)-1-[(2S,4aR,4bS,7S,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] acetate; putative formula: C28H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347895", "EXTRACTSCAN": "26356", "SCANS": "26356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-6400009000-d130bce5c15d6832cdd6"}, "peaks": [[55.8591, 32.0], [56.604698, 37.0], [59.012501, 265.0], [64.246803, 32.0], [71.012497, 310.0], [76.3489, 33.0], [87.007599, 36.0], [89.023102, 490.0], [101.0233, 252.0], [113.0233, 180.0], [119.033699, 256.0], [131.034607, 39.0], [141.636703, 35.0], [160.797699, 37.0], [161.045303, 53.0], [179.055099, 46.0], [196.565994, 30.0], [207.572296, 32.0], [275.664215, 33.0], [350.100403, 33.0], [425.195709, 30.0], [479.300598, 80.0], [641.354614, 999.0], [687.359985, 834.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 86.0374 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_9RF16362_NEG:scan:777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347896", "EXTRACTSCAN": "26357", "SCANS": "26357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4290800000-42d17ab1ca0258f1d249"}, "peaks": [[51.0159, 13.0], [59.012501, 58.0], [67.950104, 45.0], [71.012604, 50.0], [72.991699, 27.0], [75.003502, 12.0], [75.007401, 124.0], [85.028198, 78.0], [87.007301, 28.0], [89.022697, 21.0], [95.012497, 30.0], [99.007599, 52.0], [103.002098, 16.0], [113.023201, 228.0], [117.017998, 11.0], [129.018494, 14.0], [161.313202, 10.0], [175.023697, 19.0], [193.050201, 15.0], [207.065704, 684.0], [231.050201, 60.0], [249.0616, 359.0], [439.126892, 14.0], [457.135712, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 378.2616 Da; putative annotation: N/A; putative formula: C19H38O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-NEB24a:scan:8064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347897", "EXTRACTSCAN": "26358", "SCANS": "26358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4r-9500030000-73cf167bedf85115f607"}, "peaks": [[55.0173, 22.0], [57.033001, 59.0], [59.012199, 140.0], [61.478298, 40.0], [71.012199, 445.0], [72.991501, 96.0], [73.027802, 77.0], [75.007103, 572.0], [75.011398, 24.0], [78.957397, 34.0], [81.021004, 11.0], [83.012199, 53.0], [85.027802, 614.0], [85.033096, 18.0], [87.007202, 149.0], [89.022903, 65.0], [92.188797, 29.0], [92.193604, 13.0], [95.012299, 63.0], [96.958603, 17.0], [97.028, 33.0], [98.085899, 12.0], [99.007202, 223.0], [101.022797, 198.0], [112.014999, 23.0], [113.014702, 30.0], [113.022903, 856.0], [113.031197, 19.0], [115.002197, 45.0], [117.017799, 38.0], [117.166, 12.0], [125.022797, 26.0], [126.999496, 34.0], [129.0177, 28.0], [131.033295, 19.0], [143.033096, 15.0], [145.012497, 14.0], [157.013107, 46.0], [159.028503, 24.0], [161.044495, 61.0], [172.762405, 13.0], [173.044006, 13.0], [175.023499, 102.0], [214.991806, 12.0], [348.985901, 14.0], [377.253815, 27.0], [379.043915, 17.0], [405.657013, 13.0], [493.264801, 13.0], [553.287109, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 120.1302 Da; putative annotation: N/A; putative formula: C10H16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:10971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347898", "EXTRACTSCAN": "26359", "SCANS": "26359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7t-7951200000-34a17c1d13e51e918d4c"}, "peaks": [[51.5, 46.0], [54.294102, 45.0], [59.013, 284.0], [62.455399, 56.0], [62.745602, 49.0], [64.9776, 58.0], [71.0131, 339.0], [72.694397, 57.0], [73.028801, 88.0], [73.288803, 48.0], [80.338898, 56.0], [83.013397, 64.0], [83.111298, 53.0], [85.0289, 127.0], [85.186897, 53.0], [89.024002, 516.0], [89.563301, 57.0], [91.912697, 59.0], [99.0084, 101.0], [101.024101, 432.0], [113.024399, 190.0], [119.035004, 118.0], [121.0298, 72.0], [121.058502, 53.0], [137.126801, 64.0], [139.002304, 62.0], [141.773605, 62.0], [144.925293, 57.0], [146.938705, 93.0], [165.128403, 200.0], [169.014099, 109.0], [174.955902, 133.0], [179.056198, 157.0], [183.138794, 635.0], [197.980499, 58.0], [205.087097, 97.0], [215.997192, 60.0], [227.128998, 230.0], [262.941803, 59.0], [288.442413, 65.0], [299.165314, 999.0], [299.181305, 95.0], [300.168793, 195.0], [311.128693, 67.0], [318.755615, 62.0], [433.091003, 68.0], [451.6008, 56.0], [461.218109, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 648.3503 Da; putative annotation: N/A; putative formula: C48H44N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347899", "EXTRACTSCAN": "26360", "SCANS": "26360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-3ece25bcf7fb59647817"}, "peaks": [[59.012501, 47.0], [71.012398, 40.0], [72.991699, 174.0], [73.027702, 13.0], [75.007202, 14.0], [83.012199, 12.0], [85.023003, 19.0], [85.028099, 374.0], [89.023201, 13.0], [91.7976, 28.0], [95.012497, 92.0], [99.007301, 18.0], [103.002197, 50.0], [113.023003, 999.0], [113.031303, 19.0], [115.038902, 18.0], [131.034195, 14.0], [133.027802, 14.0], [135.043793, 76.0], [151.0392, 14.0], [161.022903, 51.0], [162.026306, 11.0], [175.009903, 16.0], [175.024002, 162.0], [175.038406, 18.0], [179.033997, 40.0], [193.034103, 43.0], [197.045502, 13.0], [210.743393, 10.0], [300.099091, 15.0], [300.347687, 10.0], [376.1362, 12.0], [408.395813, 12.0], [414.7854, 10.0], [439.323914, 12.0], [505.778015, 10.0], [660.294983, 12.0], [670.030396, 17.0], [737.111023, 22.0], [758.20282, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 96.9479 Da; putative annotation: N/A; putative formula: C3H-1NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ110:scan:3536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347900", "EXTRACTSCAN": "26361", "SCANS": "26361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0940000000-527a2bd880cc7a782377"}, "peaks": [[61.870399, 50.0], [62.6502, 44.0], [62.650799, 51.0], [62.651402, 43.0], [70.205803, 45.0], [70.206497, 49.0], [70.207199, 45.0], [73.320099, 48.0], [73.320801, 53.0], [73.321602, 45.0], [79.897903, 43.0], [79.898697, 53.0], [79.899597, 46.0], [103.246597, 49.0], [103.247902, 58.0], [103.2491, 47.0], [110.016296, 50.0], [110.0177, 58.0], [110.019096, 45.0], [118.990097, 102.0], [118.9916, 180.0], [118.993202, 239.0], [118.994797, 195.0], [118.9963, 116.0], [118.997902, 43.0], [144.030502, 48.0], [144.032593, 58.0], [144.034607, 50.0], [161.077194, 42.0], [161.079697, 50.0], [161.082108, 43.0], [162.889099, 43.0], [162.891602, 61.0], [162.893997, 61.0], [162.8965, 43.0], [162.973694, 51.0], [162.976196, 220.0], [162.978699, 543.0], [162.981201, 890.0], [162.983704, 999.0], [162.986206, 688.0], [162.988693, 360.0], [162.991196, 105.0], [206.960999, 57.0], [206.9646, 231.0], [206.968094, 445.0], [206.971695, 650.0], [206.975296, 583.0], [206.978897, 358.0], [206.982407, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 304.022 Da; putative annotation: N/A; putative formula: C14H8O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:7108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347901", "EXTRACTSCAN": "26362", "SCANS": "26362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0000000900-821d4bd7d4efba57c991"}, "peaks": [[447.054688, 16.0], [463.086212, 59.0], [475.123108, 23.0], [477.138702, 28.0], [599.06543, 33.0], [601.081421, 19.0], [617.076172, 83.0], [635.08783, 28.0], [725.09729, 12.0], [769.087402, 999.0], [770.090027, 126.0], [787.097717, 286.0], [788.100403, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3,5-Trichlorophenol (delta mass: 43.9744 Da; putative annotation: N/A; putative formula: CS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.892000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC04_Hilic_neg:scan:5701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347902", "EXTRACTSCAN": "26363", "SCANS": "26363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-1940000000-d5b36698e983e7fa0c56"}, "peaks": [[61.9874, 199.0], [61.994801, 13.0], [65.013901, 41.0], [91.021202, 64.0], [98.952202, 67.0], [116.932404, 18.0], [123.058701, 37.0], [130.043396, 19.0], [136.945404, 20.0], [138.934998, 79.0], [139.001999, 60.0], [149.008698, 123.0], [154.942902, 105.0], [156.942703, 116.0], [158.915405, 85.0], [158.9272, 999.0], [160.972397, 43.0], [170.067596, 110.0], [176.928604, 67.0], [194.909607, 94.0], [200.950104, 72.0], [202.901398, 24.0], [218.907104, 25.0], [220.861298, 175.0], [220.881897, 50.0], [221.028595, 100.0], [223.029694, 528.0], [238.888397, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 562.4562 Da; putative annotation: N/A; putative formula: C30H62N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.512000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_A_NEG:scan:6364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347903", "EXTRACTSCAN": "26364", "SCANS": "26364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9625010800-e17c06b6d869331c81e9"}, "peaks": [[59.013901, 459.0], [68.645599, 49.0], [71.013802, 229.0], [71.277603, 43.0], [89.0243, 485.0], [101.024399, 268.0], [113.024498, 133.0], [119.035004, 253.0], [143.035599, 40.0], [150.049698, 43.0], [179.056107, 123.0], [211.207703, 82.0], [233.042007, 42.0], [253.216202, 44.0], [258.213501, 52.0], [281.249207, 56.0], [282.249207, 58.0], [312.255005, 388.0], [313.257385, 334.0], [366.490692, 46.0], [374.698486, 40.0], [459.16391, 40.0], [525.476929, 77.0], [543.486877, 70.0], [600.373413, 46.0], [705.533813, 999.0], [741.511719, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 366.2444 Da; putative annotation: N/A; putative formula: C11H30N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_3_NEG_C18:scan:10372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347904", "EXTRACTSCAN": "26365", "SCANS": "26365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0209-9410000000-b036e698120a0ba10487"}, "peaks": [[57.034302, 163.0], [59.013599, 222.0], [60.362999, 107.0], [60.3666, 79.0], [71.013496, 295.0], [72.992798, 160.0], [73.029404, 87.0], [75.008499, 999.0], [85.029198, 674.0], [87.008698, 109.0], [89.0243, 101.0], [95.013702, 160.0], [96.960098, 165.0], [99.0084, 78.0], [100.933403, 104.0], [113.0242, 939.0], [114.027901, 138.0], [116.928497, 126.0], [175.024902, 125.0], [185.258698, 70.0], [190.650497, 75.0], [214.325607, 73.0], [224.062698, 319.0], [227.038605, 91.0], [253.323395, 79.0], [293.181213, 155.0], [351.164886, 145.0], [389.179413, 92.0], [446.907593, 83.0], [471.116089, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hyperoside (delta mass: 150.0311 Da; putative annotation: N/A; putative formula: C2H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347905", "EXTRACTSCAN": "26366", "SCANS": "26366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0497000000-9302ecdf8a55010554be"}, "peaks": [[59.013802, 28.0], [65.003197, 57.0], [68.995697, 23.0], [79.957497, 19.0], [83.013802, 22.0], [91.019501, 19.0], [107.014099, 57.0], [108.021698, 53.0], [109.029602, 44.0], [110.975899, 45.0], [116.928398, 20.0], [125.024399, 20.0], [143.050797, 28.0], [148.0168, 39.0], [151.003799, 93.0], [153.019394, 23.0], [159.045105, 31.0], [163.003799, 40.0], [169.029007, 19.0], [171.0457, 45.0], [175.039505, 18.0], [178.998993, 38.0], [182.038406, 18.0], [183.045197, 26.0], [187.039795, 36.0], [198.033005, 27.0], [199.039993, 93.0], [201.019196, 45.0], [203.035004, 29.0], [211.040497, 33.0], [213.019806, 18.0], [215.035202, 63.0], [226.027893, 38.0], [227.035294, 105.0], [229.013596, 34.0], [243.029999, 200.0], [245.044495, 26.0], [254.023605, 21.0], [255.030106, 313.0], [271.002899, 19.0], [271.024994, 684.0], [272.032013, 18.0], [299.019012, 18.0], [299.992615, 31.0], [300.027588, 999.0], [301.035614, 406.0], [314.045105, 18.0], [315.051697, 51.0], [463.089386, 103.0], [613.121582, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 177.9415 Da; putative annotation: N/A; putative formula: C5H-2N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:6165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347906", "EXTRACTSCAN": "26367", "SCANS": "26367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9432000000-f0ee40c8b152905d4808"}, "peaks": [[42.998901, 47.0], [57.034901, 40.0], [59.0121, 818.0], [59.446899, 40.0], [61.986301, 188.0], [69.037399, 47.0], [71.010696, 141.0], [73.033401, 47.0], [75.005402, 717.0], [75.2929, 40.0], [77.2752, 40.0], [78.713699, 40.0], [78.955803, 275.0], [79.955498, 40.0], [81.034798, 40.0], [83.012703, 40.0], [85.029999, 94.0], [87.008598, 47.0], [89.023201, 355.0], [95.010696, 40.0], [96.967201, 235.0], [99.012199, 47.0], [101.022102, 141.0], [113.022003, 94.0], [116.933899, 40.0], [119.032898, 141.0], [121.032898, 40.0], [129.020996, 235.0], [131.030594, 47.0], [131.434692, 40.0], [138.965607, 47.0], [141.015793, 94.0], [143.033997, 40.0], [159.030304, 188.0], [161.046402, 47.0], [174.977097, 47.0], [177.0392, 94.0], [179.053207, 94.0], [194.940994, 94.0], [221.068802, 94.0], [230.988098, 409.0], [236.942505, 94.0], [241.013901, 47.0], [242.939896, 47.0], [259.028412, 235.0], [269.016296, 47.0], [297.041504, 47.0], [297.242493, 141.0], [339.111603, 47.0], [357.102905, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 593.5025 Da; putative annotation: N/A; putative formula: C37H71NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.559000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E10_NEG:scan:7628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347907", "EXTRACTSCAN": "26368", "SCANS": "26368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9300020400-f354cd68844ffd8fe5b8"}, "peaks": [[59.0126, 755.0], [69.334999, 220.0], [71.012497, 394.0], [72.991402, 36.0], [73.466301, 34.0], [80.730103, 72.0], [83.012497, 50.0], [85.028099, 67.0], [89.023102, 260.0], [95.012299, 59.0], [96.231201, 31.0], [96.781197, 57.0], [97.642403, 35.0], [97.875198, 36.0], [101.023201, 186.0], [113.022697, 123.0], [115.919197, 86.0], [116.919502, 45.0], [119.033501, 149.0], [120.489601, 37.0], [133.032104, 37.0], [179.054901, 76.0], [225.222107, 77.0], [229.563599, 37.0], [247.427094, 39.0], [360.969086, 38.0], [475.340302, 44.0], [514.102173, 39.0], [546.48938, 310.0], [564.501282, 120.0], [681.026672, 37.0], [726.552185, 999.0], [727.555725, 51.0], [738.7677, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00586 PE 38:4 (delta mass: 162.0579 Da; putative annotation: N/A; putative formula: C12H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "928.597000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_2_NEG_C18:scan:12265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347908", "EXTRACTSCAN": "26369", "SCANS": "26369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-1279100000-715a95075765389561ba"}, "peaks": [[59.013599, 24.0], [78.958801, 82.0], [96.969498, 11.0], [122.001099, 35.0], [140.011703, 80.0], [152.995804, 94.0], [178.287399, 10.0], [196.038193, 55.0], [205.196396, 20.0], [259.243805, 86.0], [283.265015, 744.0], [284.268494, 11.0], [303.233887, 999.0], [304.237488, 16.0], [419.258392, 43.0], [462.302002, 21.0], [480.311401, 51.0], [766.54187, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 476.2258 Da; putative annotation: N/A; putative formula: C22H36O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G1:scan:752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347909", "EXTRACTSCAN": "26370", "SCANS": "26370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6930000000-4be0cb1bc868916fe580"}, "peaks": [[59.013199, 348.0], [62.590599, 16.0], [71.013298, 220.0], [71.804001, 22.0], [85.029297, 40.0], [89.0242, 489.0], [89.029404, 29.0], [95.821899, 21.0], [99.044998, 137.0], [101.0243, 258.0], [101.029602, 18.0], [107.086998, 60.0], [111.806602, 16.0], [113.024597, 140.0], [115.057899, 22.0], [119.035004, 171.0], [131.035294, 28.0], [143.034805, 23.0], [161.046494, 21.0], [162.601105, 18.0], [171.1185, 52.0], [172.807999, 17.0], [179.056198, 51.0], [189.128601, 999.0], [202.757401, 18.0], [207.139206, 42.0], [233.118805, 124.0], [251.129395, 66.0], [295.154785, 441.0], [475.217712, 108.0], [655.284973, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NAD (delta mass: 307.084 Da; putative annotation: N/A; putative formula: C10H17N3O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH4_1:scan:640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347910", "EXTRACTSCAN": "26371", "SCANS": "26371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1246490000-b9596ba85e35ef4b3c6a"}, "peaks": [[78.957199, 100.0], [96.968201, 52.0], [128.034302, 54.0], [134.046204, 43.0], [143.044495, 74.0], [158.924606, 77.0], [160.005707, 32.0], [174.979706, 19.0], [177.032898, 16.0], [179.0448, 26.0], [192.989594, 18.0], [210.089203, 29.0], [211.001999, 48.0], [254.077393, 58.0], [272.087494, 67.0], [272.957886, 287.0], [288.065704, 18.0], [306.078491, 178.0], [307.082306, 15.0], [328.044006, 465.0], [329.0495, 24.0], [346.054199, 159.0], [408.008209, 241.0], [409.010803, 16.0], [426.02359, 254.0], [427.026703, 15.0], [442.076599, 14.0], [540.054321, 999.0], [541.055481, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 230.1514 Da; putative annotation: N/A; putative formula: C12H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347911", "EXTRACTSCAN": "26372", "SCANS": "26372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9221000000-24aa663201f33812a46b"}, "peaks": [[50.115299, 87.0], [59.012501, 999.0], [70.453796, 108.0], [70.4571, 235.0], [71.012604, 497.0], [71.015701, 86.0], [73.028099, 141.0], [81.242996, 86.0], [85.028099, 199.0], [89.022903, 346.0], [101.022797, 366.0], [113.023003, 142.0], [149.043396, 111.0], [161.416306, 104.0], [179.054504, 174.0], [217.107498, 174.0], [247.117401, 347.0], [266.956299, 109.0], [379.106598, 130.0], [379.159912, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 176.034 Da; putative annotation: 2-Keto-L-gulonic acid; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:4236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347912", "EXTRACTSCAN": "26373", "SCANS": "26373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9710000000-3e0c03f29c2b8289cea6"}, "peaks": [[44.9977, 215.0], [55.0177, 60.0], [57.0331, 121.0], [59.011299, 999.0], [61.986599, 155.0], [67.017403, 60.0], [71.012199, 336.0], [72.989304, 121.0], [83.010498, 60.0], [85.026497, 155.0], [87.004997, 121.0], [89.022202, 749.0], [95.0056, 34.0], [96.950996, 34.0], [99.0056, 60.0], [101.021103, 241.0], [107.021896, 34.0], [111.011497, 164.0], [113.021004, 164.0], [119.030296, 250.0], [124.4039, 34.0], [128.624405, 34.0], [129.015198, 491.0], [129.452896, 34.0], [131.040802, 60.0], [141.019699, 60.0], [143.032806, 95.0], [147.026901, 60.0], [149.049805, 60.0], [157.011597, 95.0], [159.018402, 34.0], [161.045197, 60.0], [166.946304, 60.0], [174.9888, 121.0], [179.050003, 95.0], [188.935303, 379.0], [191.060303, 34.0], [195.047607, 121.0], [228.932297, 241.0], [230.986801, 60.0], [246.919403, 60.0], [270.931396, 60.0], [272.910492, 60.0], [274.871185, 34.0], [294.909912, 34.0], [295.218903, 60.0], [309.081299, 34.0], [311.043793, 34.0], [355.106995, 34.0], [355.287109, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 247.0817 Da; putative annotation: N/A; putative formula: C9H9N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_E:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347913", "EXTRACTSCAN": "26374", "SCANS": "26374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-9703000000-e62b74da5043d2e5bc47"}, "peaks": [[54.767502, 21.0], [59.0131, 45.0], [71.0131, 48.0], [75.008202, 101.0], [85.028999, 244.0], [87.0084, 25.0], [95.013496, 103.0], [96.9599, 999.0], [99.008598, 51.0], [103.003899, 33.0], [109.029297, 24.0], [111.5662, 25.0], [113.024399, 680.0], [129.020203, 24.0], [152.917999, 33.0], [175.0242, 168.0], [178.087402, 278.0], [188.985992, 128.0], [217.017593, 144.0], [238.917496, 26.0], [302.9487, 29.0], [324.904297, 25.0], [354.119293, 353.0], [376.100494, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 274.084 Da; putative annotation: N/A; putative formula: C15H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:4009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347914", "EXTRACTSCAN": "26375", "SCANS": "26375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9710200000-48b9b1f2a6d8ee0939d5"}, "peaks": [[56.725201, 32.0], [59.012501, 999.0], [65.0019, 219.0], [67.017403, 51.0], [68.843498, 29.0], [68.996696, 83.0], [71.012398, 534.0], [83.012299, 101.0], [85.028099, 101.0], [86.565498, 31.0], [89.023003, 409.0], [92.996597, 104.0], [95.012001, 56.0], [101.023003, 365.0], [111.007202, 86.0], [113.022903, 131.0], [119.033897, 232.0], [119.048599, 436.0], [125.023003, 253.0], [137.058899, 79.0], [139.002106, 110.0], [140.179001, 35.0], [153.017899, 412.0], [159.408905, 31.0], [161.043701, 32.0], [179.053604, 54.0], [200.3806, 30.0], [234.150894, 34.0], [235.959106, 32.0], [299.112915, 287.0], [348.201599, 36.0], [421.109894, 50.0], [453.139496, 792.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 176.0488 Da; putative annotation: N/A; putative formula: C11H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:1914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347915", "EXTRACTSCAN": "26376", "SCANS": "26376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k97-0900300000-4ec2994b02110f43351e"}, "peaks": [[71.013802, 10.0], [93.034599, 22.0], [101.024399, 10.0], [108.021698, 255.0], [109.029503, 320.0], [117.034698, 102.0], [119.050301, 44.0], [121.029602, 13.0], [123.045197, 30.0], [125.024498, 13.0], [132.021698, 21.0], [133.029602, 23.0], [134.037399, 139.0], [135.045197, 22.0], [137.024506, 66.0], [145.029495, 716.0], [145.036194, 12.0], [145.039703, 12.0], [149.060806, 13.0], [151.0401, 11.0], [152.011505, 509.0], [153.019394, 332.0], [160.016693, 202.0], [161.024506, 87.0], [163.040207, 33.0], [167.035004, 37.0], [175.0401, 155.0], [179.035004, 43.0], [187.040207, 12.0], [193.050598, 34.0], [202.078796, 51.0], [239.056198, 14.0], [281.066803, 25.0], [315.072296, 83.0], [323.077393, 20.0], [423.165985, 38.0], [445.114014, 259.0], [445.150696, 118.0], [491.119598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 752.5467 Da; putative annotation: N/A; putative formula: C53H72N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.603000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347916", "EXTRACTSCAN": "26377", "SCANS": "26377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9410000000-f21374814f39d03bcf4e"}, "peaks": [[54.844002, 12.0], [59.014, 999.0], [61.988602, 11.0], [68.480301, 12.0], [71.014, 474.0], [71.469101, 11.0], [72.055099, 14.0], [78.9515, 10.0], [81.111504, 11.0], [81.636703, 11.0], [83.014397, 14.0], [85.029701, 88.0], [86.480301, 11.0], [87.009102, 26.0], [88.9701, 12.0], [89.024597, 626.0], [95.014099, 39.0], [95.7882, 12.0], [96.038597, 12.0], [101.024696, 384.0], [113.024696, 258.0], [119.035301, 324.0], [119.251099, 10.0], [127.001701, 17.0], [130.614197, 11.0], [131.0354, 26.0], [141.017197, 53.0], [143.035599, 38.0], [144.793198, 12.0], [149.046402, 29.0], [149.466797, 12.0], [161.046005, 32.0], [179.056595, 124.0], [241.218002, 12.0], [253.218506, 13.0], [255.233994, 80.0], [263.535492, 12.0], [281.249512, 159.0], [284.856293, 11.0], [392.573486, 12.0], [447.213806, 12.0], [491.05069, 11.0], [572.314514, 11.0], [608.906616, 13.0], [751.538574, 99.0], [754.43457, 13.0], [783.556091, 12.0], [826.677429, 14.0], [931.602173, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 157.0525 Da; putative annotation: N/A; putative formula: C10H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:3441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347917", "EXTRACTSCAN": "26378", "SCANS": "26378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-5920000000-5e90f33e64884377ebeb"}, "peaks": [[52.443802, 84.0], [52.724201, 86.0], [59.0126, 768.0], [65.599998, 84.0], [71.012604, 551.0], [73.303596, 74.0], [73.4561, 78.0], [77.199997, 94.0], [77.596199, 103.0], [83.141602, 80.0], [84.1511, 76.0], [85.028297, 129.0], [87.0075, 190.0], [89.023102, 387.0], [99.0075, 151.0], [101.023102, 311.0], [101.994499, 290.0], [113.022903, 198.0], [115.002502, 192.0], [116.049202, 999.0], [119.0336, 99.0], [130.065002, 242.0], [133.398102, 76.0], [140.049301, 180.0], [142.065002, 213.0], [156.044006, 93.0], [157.0522, 92.0], [158.059906, 249.0], [166.422195, 103.0], [168.044693, 100.0], [170.059906, 166.0], [171.5103, 83.0], [182.059998, 208.0], [185.047394, 142.0], [185.719894, 96.0], [186.054901, 818.0], [188.070099, 196.0], [204.065796, 125.0], [206.103104, 81.0], [221.065399, 104.0], [222.548798, 88.0], [222.920807, 100.0], [225.858093, 81.0], [226.049896, 367.0], [252.435394, 79.0], [288.275696, 82.0], [293.932495, 91.0], [423.179901, 94.0], [448.123688, 115.0], [478.594299, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381154-01_C27H35ClN2O6_6-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}norleucine (delta mass: 518.221 Da; putative annotation: N/A; putative formula: C20H38O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1035.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A7_RA7_01_8257:scan:415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347918", "EXTRACTSCAN": "26379", "SCANS": "26379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0229110000-b4a1769d6932a851f17a"}, "peaks": [[112.9841, 382.0], [127.064903, 44.0], [144.043396, 30.0], [165.477295, 20.0], [199.087601, 29.0], [206.098801, 20.0], [208.019699, 55.0], [236.149994, 35.0], [241.092102, 27.0], [266.082214, 17.0], [269.093994, 34.0], [283.153992, 25.0], [284.04541, 19.0], [289.952789, 19.0], [292.131012, 89.0], [295.136902, 30.0], [299.073395, 43.0], [310.141205, 90.0], [325.811188, 36.0], [326.138092, 26.0], [326.403412, 16.0], [328.112305, 999.0], [329.114594, 79.0], [330.109894, 17.0], [331.254089, 18.0], [346.115601, 34.0], [348.115601, 36.0], [388.132812, 364.0], [389.13501, 34.0], [390.134003, 49.0], [392.17041, 19.0], [421.218201, 31.0], [457.191406, 308.0], [495.330688, 18.0], [505.221893, 16.0], [515.158508, 20.0], [517.210999, 171.0], [518.216125, 67.0], [519.210693, 20.0], [648.172791, 14.0], [649.344604, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 59.0288 Da; putative annotation: N/A; putative formula: C2H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:8636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347919", "EXTRACTSCAN": "26380", "SCANS": "26380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-4920300000-79920cfd05cb7f079e85"}, "peaks": [[59.012402, 614.0], [59.047501, 25.0], [71.012398, 173.0], [71.3134, 26.0], [72.9916, 58.0], [78.957703, 50.0], [80.845497, 30.0], [85.027496, 31.0], [89.022903, 261.0], [89.716499, 27.0], [101.022697, 132.0], [107.685097, 36.0], [113.022598, 120.0], [119.032997, 129.0], [124.0056, 704.0], [141.014893, 99.0], [149.984695, 861.0], [154.988098, 339.0], [179.054092, 83.0], [194.980804, 42.0], [221.153, 116.0], [221.791901, 46.0], [235.975098, 71.0], [236.968597, 100.0], [236.991806, 277.0], [341.105499, 158.0], [400.138397, 999.0], [400.193207, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 581.5032 Da; putative annotation: N/A; putative formula: C36H63N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.559000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_B_Nov_m3:scan:1723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347920", "EXTRACTSCAN": "26381", "SCANS": "26381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9320010300-7e6627aa4c98c4ae4caf"}, "peaks": [[57.029598, 19.0], [58.000999, 38.0], [59.008701, 999.0], [60.012001, 19.0], [71.008499, 584.0], [72.011703, 17.0], [72.988098, 49.0], [73.024498, 19.0], [78.954903, 75.0], [83.010002, 28.0], [85.026199, 91.0], [87.006203, 25.0], [89.021599, 393.0], [95.012398, 48.0], [101.023499, 313.0], [113.023499, 166.0], [119.033997, 172.0], [131.034302, 19.0], [143.034393, 52.0], [161.044998, 41.0], [179.055603, 103.0], [225.222107, 153.0], [226.225998, 16.0], [239.237396, 49.0], [253.217697, 51.0], [255.232101, 37.0], [271.227814, 54.0], [278.249115, 10.0], [280.264496, 85.0], [281.246796, 17.0], [283.265106, 21.0], [296.259705, 56.0], [534.48877, 207.0], [535.492188, 69.0], [552.50177, 78.0], [553.50531, 29.0], [714.553894, 532.0], [715.5578, 230.0], [716.561829, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 61.3611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:2741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347921", "EXTRACTSCAN": "26382", "SCANS": "26382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2509000000-fc338a69a40236b5d4ab"}, "peaks": [[59.012402, 93.0], [65.762901, 13.0], [71.012398, 48.0], [72.015602, 11.0], [89.022903, 170.0], [90.026299, 46.0], [101.023003, 43.0], [102.026199, 20.0], [113.022797, 38.0], [114.026604, 18.0], [119.033501, 89.0], [120.036903, 33.0], [131.033401, 11.0], [143.033997, 29.0], [144.037094, 22.0], [161.0448, 43.0], [162.047806, 29.0], [179.055695, 190.0], [180.058594, 155.0], [341.108185, 183.0], [342.111298, 999.0], [343.112488, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.284 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347922", "EXTRACTSCAN": "26383", "SCANS": "26383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9300000000-22d9ed383954fc621cfa"}, "peaks": [[41.001598, 85.0], [43.0182, 75.0], [44.997299, 158.0], [55.0173, 25.0], [57.0327, 25.0], [58.002602, 25.0], [59.0131, 788.0], [60.016998, 245.0], [69.032501, 44.0], [70.0392, 25.0], [71.014099, 791.0], [72.0159, 350.0], [73.029602, 999.0], [74.032303, 309.0], [79.018097, 31.0], [80.020699, 31.0], [81.032097, 93.0], [82.035896, 42.0], [83.012497, 153.0], [84.015602, 104.0], [85.027199, 113.0], [86.030602, 31.0], [87.0084, 100.0], [88.0075, 25.0], [89.023003, 984.0], [90.026901, 343.0], [95.013199, 64.0], [96.0186, 25.0], [97.027901, 414.0], [98.029999, 350.0], [101.0233, 730.0], [102.028702, 389.0], [113.024803, 324.0], [114.026497, 125.0], [115.040298, 100.0], [116.041801, 67.0], [119.0326, 162.0], [120.037498, 101.0], [125.026299, 37.0], [126.027702, 37.0], [131.031998, 75.0], [132.036102, 76.0], [143.037094, 31.0], [144.035507, 50.0], [161.044296, 82.0], [162.053497, 57.0], [179.054794, 31.0], [180.064102, 25.0], [221.070496, 25.0], [222.068405, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 188.105 Da; putative annotation: N/A; putative formula: C9H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:1:scan:2799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347923", "EXTRACTSCAN": "26384", "SCANS": "26384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-30558b77b6ef6dbdf648"}, "peaks": [[81.034897, 46.0], [82.030296, 271.0], [84.009499, 16.0], [84.045898, 37.0], [85.029999, 42.0], [92.051399, 46.0], [94.030602, 111.0], [98.062103, 26.0], [107.0392, 31.0], [108.0466, 895.0], [109.030602, 25.0], [110.026001, 30.0], [110.0625, 29.0], [112.041603, 233.0], [124.040802, 77.0], [125.0979, 41.0], [126.056702, 49.0], [136.040405, 999.0], [187.095795, 101.0], [198.039398, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 548.1897 Da; putative annotation: N/A; putative formula: C22H29N8O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347924", "EXTRACTSCAN": "26385", "SCANS": "26385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9540000000-8c9c079276d77144b52e"}, "peaks": [[55.017601, 14.0], [57.033199, 14.0], [58.0047, 15.0], [59.012501, 999.0], [67.017601, 23.0], [68.996803, 288.0], [69.033203, 223.0], [71.012497, 485.0], [72.991798, 22.0], [73.028099, 217.0], [83.012398, 78.0], [85.028099, 118.0], [87.007599, 13.0], [89.023003, 181.0], [93.033203, 55.0], [95.012497, 58.0], [95.049103, 13.0], [96.780403, 17.0], [99.0075, 55.0], [101.016098, 11.0], [101.023003, 382.0], [113.022903, 190.0], [119.034401, 83.0], [119.048698, 430.0], [121.028, 175.0], [123.043602, 28.0], [125.023201, 14.0], [127.038696, 20.0], [131.033905, 17.0], [137.059296, 35.0], [143.0336, 37.0], [147.0439, 19.0], [149.022995, 31.0], [149.044296, 22.0], [153.054596, 25.0], [161.044601, 57.0], [163.0383, 22.0], [177.054993, 13.0], [179.055298, 37.0], [179.070801, 24.0], [181.050095, 29.0], [191.034607, 17.0], [205.050201, 28.0], [223.060394, 585.0], [281.102814, 504.0], [299.113312, 397.0], [341.123901, 255.0], [453.142303, 31.0], [463.1633, 15.0], [495.150085, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 206.0943 Da; putative annotation: N/A; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:10535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347925", "EXTRACTSCAN": "26386", "SCANS": "26386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0951100000-878f9f7612932d7c0bec"}, "peaks": [[50.074902, 17.0], [59.013199, 17.0], [59.913601, 16.0], [60.438999, 15.0], [62.3871, 18.0], [71.013298, 34.0], [72.146896, 18.0], [79.741699, 15.0], [89.024101, 21.0], [111.900902, 18.0], [113.024597, 21.0], [116.354103, 18.0], [123.008698, 72.0], [124.016098, 19.0], [125.024399, 214.0], [126.027702, 21.0], [133.578506, 18.0], [139.003799, 23.0], [151.003601, 51.0], [168.006393, 69.0], [169.006805, 20.0], [169.014206, 999.0], [169.021606, 29.0], [170.017197, 81.0], [179.034302, 20.0], [205.087494, 29.0], [211.024704, 379.0], [212.028305, 41.0], [222.007706, 20.0], [223.126007, 18.0], [230.805206, 16.0], [241.035797, 29.0], [271.045593, 444.0], [271.249786, 18.0], [272.048889, 50.0], [295.046692, 46.0], [295.34491, 16.0], [296.447205, 18.0], [300.999115, 24.0], [313.056488, 232.0], [314.059814, 56.0], [319.637085, 21.0], [327.123291, 21.0], [403.443298, 18.0], [415.292114, 20.0], [458.417999, 20.0], [465.066711, 104.0], [466.069214, 33.0], [678.798584, 20.0], [689.170288, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 683.501 Da; putative annotation: N/A; putative formula: C37H70N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "862.557000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_2_NEG_C18:scan:13650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347926", "EXTRACTSCAN": "26387", "SCANS": "26387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7r-9450000000-7ce9e85590d158c10206"}, "peaks": [[59.013599, 999.0], [60.0172, 53.0], [71.013496, 435.0], [72.016998, 72.0], [73.029297, 68.0], [75.9011, 44.0], [78.958801, 263.0], [83.013397, 47.0], [85.029404, 116.0], [89.024101, 774.0], [90.027702, 87.0], [91.522903, 58.0], [92.691902, 49.0], [101.024101, 437.0], [113.0243, 201.0], [119.034698, 229.0], [131.035095, 92.0], [143.035294, 91.0], [152.995605, 151.0], [155.793396, 59.0], [161.045105, 97.0], [178.278198, 118.0], [179.055893, 111.0], [223.000702, 76.0], [241.011993, 353.0], [242.016403, 52.0], [272.040405, 53.0], [279.233887, 314.0], [280.236511, 221.0], [280.2677, 65.0], [281.267609, 64.0], [283.264587, 516.0], [284.268188, 300.0], [323.794495, 52.0], [338.41391, 48.0], [409.266113, 58.0], [419.257294, 60.0], [540.823975, 48.0], [862.564697, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 535.3566 Da; putative annotation: N/A; putative formula: C36H45N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:6665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347927", "EXTRACTSCAN": "26388", "SCANS": "26388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r7r-9513031100-7c7fe31f7844715466fe"}, "peaks": [[59.014099, 999.0], [59.017799, 33.0], [60.169399, 39.0], [71.014198, 535.0], [75.394997, 31.0], [85.029999, 74.0], [89.018898, 19.0], [89.024696, 798.0], [95.014297, 36.0], [101.024902, 480.0], [113.024803, 280.0], [119.0354, 392.0], [131.035202, 44.0], [143.035995, 43.0], [149.394806, 30.0], [152.278305, 31.0], [179.057297, 87.0], [179.108704, 61.0], [205.087708, 98.0], [223.098206, 76.0], [225.222794, 155.0], [271.230804, 41.0], [280.265503, 116.0], [296.259705, 60.0], [313.218994, 45.0], [314.2211, 50.0], [337.187012, 38.0], [339.199707, 141.0], [340.202087, 196.0], [355.193909, 57.0], [357.210205, 184.0], [358.210114, 182.0], [368.056305, 36.0], [490.309509, 93.0], [534.490112, 609.0], [552.501892, 366.0], [626.445007, 40.0], [652.41748, 161.0], [670.425781, 107.0], [696.405396, 182.0], [714.404785, 83.0], [714.558472, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-2',3',5',6'-tetrachlorobiphenyl (delta mass: 130.1898 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC31:scan:813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347928", "EXTRACTSCAN": "26389", "SCANS": "26389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4409100000-58cc4dd77d7fa992d5cb"}, "peaks": [[51.3867, 50.0], [51.577702, 56.0], [52.287601, 50.0], [52.290298, 54.0], [53.5686, 46.0], [54.0089, 53.0], [58.594101, 57.0], [59.2229, 64.0], [75.835503, 59.0], [85.343201, 59.0], [91.907097, 242.0], [102.087402, 64.0], [141.159302, 80.0], [159.858307, 85.0], [162.838593, 437.0], [174.9552, 87.0], [304.914398, 96.0], [397.124786, 251.0], [398.129608, 128.0], [399.121613, 999.0], [400.127502, 100.0], [434.933594, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 32:0 (delta mass: 684.2142 Da; putative annotation: N/A; putative formula: C37H36N2O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1374.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2go_neg:scan:11299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347929", "EXTRACTSCAN": "26390", "SCANS": "26390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090001000-f82bf3026338d4e0ec1b"}, "peaks": [[140.009598, 17.0], [196.0354, 10.0], [255.229904, 999.0], [434.262787, 16.0], [452.272888, 48.0], [690.500183, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 61.4011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000787:scan:2917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347930", "EXTRACTSCAN": "26391", "SCANS": "26391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3509000000-f59ad7ca56b42464818d"}, "peaks": [[59.012501, 126.0], [60.0158, 14.0], [71.012398, 56.0], [72.0158, 11.0], [87.007401, 10.0], [89.022903, 164.0], [90.026398, 45.0], [101.023102, 46.0], [102.026398, 17.0], [113.0233, 41.0], [114.026604, 19.0], [119.0336, 79.0], [120.036903, 30.0], [131.033707, 16.0], [143.033997, 27.0], [144.037201, 25.0], [149.044495, 11.0], [161.044907, 41.0], [162.047897, 31.0], [179.055695, 195.0], [180.058701, 150.0], [280.227203, 16.0], [310.238495, 11.0], [341.108307, 182.0], [342.111389, 999.0], [343.112793, 47.0], [402.176392, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00127 Harmine (delta mass: 71.9726 Da; putative annotation: N/A; putative formula: C2HOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ar.el._1-E,5_01_16831:scan:1018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347931", "EXTRACTSCAN": "26392", "SCANS": "26392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1290000000-65ab0e473e2178b9851c"}, "peaks": [[60.729198, 29.0], [66.065903, 40.0], [66.150398, 41.0], [73.734398, 38.0], [74.153397, 41.0], [74.435799, 60.0], [82.297302, 29.0], [97.967903, 35.0], [99.566902, 43.0], [115.144501, 32.0], [123.330101, 55.0], [129.625305, 59.0], [131.316101, 49.0], [132.646301, 29.0], [154.681198, 40.0], [160.9897, 57.0], [163.050797, 32.0], [172.759796, 72.0], [178.930496, 29.0], [180.794907, 43.0], [184.044495, 60.0], [191.419693, 57.0], [192.521194, 38.0], [196.078293, 52.0], [197.125198, 62.0], [210.067703, 93.0], [211.024902, 63.0], [211.081894, 63.0], [211.173401, 57.0], [212.074707, 49.0], [215.077896, 53.0], [221.097107, 87.0], [223.060303, 38.0], [224.059494, 47.0], [226.501495, 57.0], [231.955704, 75.0], [240.041, 124.0], [241.0634, 65.0], [254.059601, 130.0], [268.034302, 999.0], [269.043396, 146.0], [270.037415, 81.0], [283.06189, 287.0], [283.264313, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 238.0163 Da; putative annotation: N/A; putative formula: C8H6N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347932", "EXTRACTSCAN": "26393", "SCANS": "26393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044s-6910000000-80990ad4118cba89f901"}, "peaks": [[53.597198, 44.0], [57.033001, 114.0], [59.012501, 262.0], [71.012398, 524.0], [71.075897, 43.0], [72.9916, 421.0], [73.027901, 200.0], [83.363602, 40.0], [85.027901, 743.0], [87.007401, 67.0], [89.022903, 141.0], [91.474098, 40.0], [95.012199, 146.0], [98.690697, 47.0], [99.007202, 54.0], [100.767502, 40.0], [101.023003, 46.0], [109.029099, 42.0], [113.023003, 999.0], [115.002403, 115.0], [118.964699, 606.0], [129.018204, 49.0], [133.012894, 136.0], [137.462402, 36.0], [144.981201, 56.0], [146.960007, 261.0], [151.039001, 146.0], [156.980103, 62.0], [168.981201, 340.0], [170.960205, 115.0], [174.955307, 106.0], [174.991592, 71.0], [175.024094, 118.0], [184.977005, 55.0], [196.975998, 342.0], [200.9711, 109.0], [230.996399, 223.0], [258.977112, 124.0], [287.464508, 45.0], [315.087097, 52.0], [367.033997, 175.0], [395.042999, 61.0], [413.144714, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 444.2145 Da; putative annotation: Aceroside VII; putative formula: C25H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_F8:scan:1073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347933", "EXTRACTSCAN": "26394", "SCANS": "26394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9340000000-ee73518bf0a69f759601"}, "peaks": [[59.0131, 394.0], [71.013298, 429.0], [73.028702, 86.0], [80.369797, 37.0], [81.0345, 46.0], [85.028801, 64.0], [89.024002, 999.0], [89.414001, 36.0], [97.029198, 60.0], [99.008598, 130.0], [101.0243, 84.0], [113.024498, 116.0], [125.0243, 381.0], [131.035202, 122.0], [149.045395, 81.0], [191.057693, 50.0], [219.506897, 55.0], [228.190994, 49.0], [233.067093, 317.0], [293.085785, 223.0], [299.1651, 382.0], [451.126099, 48.0], [493.921997, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 632.6247 Da; putative annotation: N/A; putative formula: C46H80)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.681000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347934", "EXTRACTSCAN": "26395", "SCANS": "26395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9400000000-7a67e7f460386c9a9c9a"}, "peaks": [[59.012699, 999.0], [60.016102, 110.0], [61.016998, 90.0], [71.012802, 563.0], [72.016098, 96.0], [72.992203, 11.0], [73.017097, 37.0], [73.028397, 28.0], [83.012901, 24.0], [85.028397, 51.0], [87.007896, 30.0], [89.023499, 759.0], [90.026802, 137.0], [91.027603, 102.0], [95.0131, 32.0], [101.023598, 534.0], [102.027, 133.0], [103.027603, 57.0], [113.023697, 244.0], [114.0271, 69.0], [115.028503, 22.0], [119.034401, 154.0], [120.037399, 50.0], [121.038902, 30.0], [131.034698, 27.0], [143.034805, 24.0], [149.045502, 12.0], [152.996201, 11.0], [161.045303, 34.0], [179.056503, 10.0], [183.029694, 38.0], [283.264801, 25.0], [366.346588, 12.0], [367.349915, 21.0], [390.373505, 12.0], [391.376801, 24.0], [392.377594, 18.0], [647.614929, 10.0], [648.619507, 21.0], [649.627014, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Catechin 7-apioside (delta mass: 119.9528 Da; putative annotation: N/A; putative formula: C3H4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096858_n:scan:487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347935", "EXTRACTSCAN": "26396", "SCANS": "26396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3390100000-b592b4a9a56700b4a782"}, "peaks": [[52.9991, 45.0], [53.889801, 43.0], [54.278, 44.0], [56.016701, 56.0], [63.357601, 51.0], [95.057999, 50.0], [96.968102, 89.0], [99.751404, 58.0], [104.665199, 64.0], [121.981598, 54.0], [125.022797, 78.0], [137.022995, 142.0], [151.038895, 70.0], [179.0336, 64.0], [179.096497, 55.0], [216.346497, 66.0], [229.670395, 66.0], [245.082397, 150.0], [289.071991, 999.0], [331.115295, 64.0], [421.113098, 97.0], [447.000793, 64.0], [494.073303, 58.0], [523.659424, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 351.1539 Da; putative annotation: N/A; putative formula: C15H29NO4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "692.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347936", "EXTRACTSCAN": "26397", "SCANS": "26397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2911000000-e18e7105b820201f4295"}, "peaks": [[71.013496, 41.0], [73.015404, 42.0], [73.029404, 118.0], [84.3097, 45.0], [88.106201, 40.0], [88.961304, 38.0], [89.0242, 113.0], [97.029503, 85.0], [98.816399, 40.0], [101.024399, 253.0], [107.400299, 44.0], [113.0242, 49.0], [119.034698, 90.0], [143.035004, 134.0], [145.098206, 98.0], [161.045593, 999.0], [166.580002, 39.0], [179.056107, 360.0], [188.104202, 185.0], [221.066498, 119.0], [263.077911, 92.0], [281.088715, 95.0], [297.076996, 54.0], [341.109406, 161.0], [383.117798, 226.0], [425.131714, 82.0], [572.218506, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 146.1051 Da; putative annotation: N/A; putative formula: C6H14N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_10_EMR_04_N-16_PP_Hilic_neg-EMR_04_N-16_PP:scan:1827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347937", "EXTRACTSCAN": "26398", "SCANS": "26398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0290000000-d9b925e73d332632fea2"}, "peaks": [[78.958801, 54.0], [80.973396, 36.0], [82.0271, 60.0], [84.046204, 19.0], [110.029099, 11.0], [127.047997, 28.0], [127.055397, 34.0], [131.081696, 203.0], [145.096893, 67.0], [156.109299, 25.0], [156.117004, 69.0], [160.076904, 38.0], [174.089203, 60.0], [210.120605, 29.0], [212.076599, 44.0], [212.140305, 999.0], [256.082001, 121.0], [256.129791, 976.0], [256.231689, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 638.6042 Da; putative annotation: N/A; putative formula: C34H74N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW13_B2_NEG:scan:7063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347938", "EXTRACTSCAN": "26399", "SCANS": "26399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lki-9621400010-3051414584bc909b1447"}, "peaks": [[59.013802, 999.0], [71.013901, 541.0], [75.840401, 154.0], [77.667, 166.0], [78.958504, 218.0], [89.0242, 999.0], [94.840302, 166.0], [101.024399, 371.0], [113.024696, 456.0], [116.929001, 243.0], [119.034897, 643.0], [120.950996, 146.0], [129.867996, 150.0], [135.578705, 145.0], [175.976501, 156.0], [179.056793, 187.0], [227.284607, 155.0], [253.216797, 626.0], [282.251495, 153.0], [323.332611, 190.0], [324.335999, 255.0], [401.118286, 243.0], [424.380005, 525.0], [425.3815, 583.0], [464.635193, 157.0], [726.35553, 233.0], [817.401978, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 511.4603 Da; putative annotation: N/A; putative formula: C31H61NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_PLANK_NEG:scan:6125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347939", "EXTRACTSCAN": "26400", "SCANS": "26400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052k-9560000000-9e071cef6eed08367f73"}, "peaks": [[59.009998, 34.0], [59.0107, 19.0], [59.013802, 999.0], [71.013802, 490.0], [72.045403, 61.0], [78.959099, 39.0], [89.024399, 857.0], [101.024399, 524.0], [113.0242, 255.0], [116.106598, 33.0], [119.035004, 401.0], [131.034897, 49.0], [143.0345, 40.0], [161.046005, 47.0], [179.056503, 67.0], [197.191406, 249.0], [225.186203, 31.0], [227.201904, 227.0], [228.205704, 90.0], [243.196899, 150.0], [251.202393, 83.0], [252.204498, 44.0], [253.217407, 61.0], [254.2211, 48.0], [255.2276, 36.0], [268.227295, 53.0], [286.237488, 63.0], [298.238586, 928.0], [310.125885, 30.0], [510.454803, 64.0], [528.463928, 118.0], [690.531128, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 36:3 (delta mass: 81.9982 Da; putative annotation: N/A; putative formula: C3H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.522000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:13475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347940", "EXTRACTSCAN": "26401", "SCANS": "26401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-5a062cbfde3124fe5288"}, "peaks": [[59.012402, 23.0], [78.957497, 46.0], [140.009903, 54.0], [196.036194, 30.0], [255.2314, 62.0], [256.234802, 43.0], [257.238098, 11.0], [279.230804, 999.0], [280.234192, 30.0], [281.24649, 410.0], [282.249207, 15.0], [283.263, 27.0], [284.265594, 20.0], [478.291412, 19.0], [740.51947, 140.0], [741.523315, 13.0], [748.577515, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 637.5163 Da; putative annotation: N/A; putative formula: C40H67N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "816.572000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:12407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347941", "EXTRACTSCAN": "26402", "SCANS": "26402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9582100000-0924a2b2ffa61b69dfc1"}, "peaks": [[58.004501, 16.0], [59.012402, 917.0], [59.019798, 22.0], [71.012299, 377.0], [72.0439, 19.0], [78.957497, 109.0], [83.012199, 17.0], [85.027901, 44.0], [87.007103, 20.0], [89.022797, 599.0], [95.012199, 27.0], [101.022697, 338.0], [113.022697, 194.0], [119.033203, 292.0], [131.033096, 26.0], [140.009705, 14.0], [141.014893, 11.0], [143.033295, 57.0], [149.043701, 12.0], [152.994095, 79.0], [161.043594, 44.0], [168.041794, 47.0], [179.054199, 106.0], [220.011795, 21.0], [224.066803, 29.0], [229.193893, 15.0], [253.215698, 246.0], [255.231201, 354.0], [269.246887, 12.0], [279.230713, 999.0], [280.233612, 17.0], [281.246613, 386.0], [282.249603, 15.0], [283.236389, 65.0], [303.230804, 101.0], [309.314087, 116.0], [311.293915, 17.0], [327.231415, 194.0], [337.311615, 14.0], [355.321014, 60.0], [380.354309, 14.0], [410.360687, 350.0], [411.361603, 15.0], [636.589478, 14.0], [654.595886, 20.0], [742.534485, 117.0], [743.533386, 13.0], [766.52832, 20.0], [816.509521, 17.0], [816.646912, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 164.3263 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:5304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347942", "EXTRACTSCAN": "26403", "SCANS": "26403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9300000000-94ee71e56a3c2e42c7e2"}, "peaks": [[43.0173, 139.0], [44.996399, 131.0], [46.002201, 22.0], [47.000801, 33.0], [55.0205, 22.0], [58.002701, 22.0], [59.0131, 620.0], [60.015999, 44.0], [61.017399, 172.0], [69.034897, 55.0], [71.014099, 590.0], [72.015999, 44.0], [73.028503, 999.0], [74.032402, 82.0], [75.032097, 68.0], [81.035896, 68.0], [83.010002, 133.0], [84.019501, 33.0], [85.026001, 100.0], [87.005798, 135.0], [89.023102, 679.0], [90.028297, 55.0], [91.025803, 170.0], [95.010597, 44.0], [97.028, 533.0], [98.030098, 88.0], [99.033096, 121.0], [101.021896, 589.0], [102.027298, 125.0], [103.027702, 276.0], [113.020401, 140.0], [114.025101, 33.0], [115.028297, 107.0], [117.047798, 33.0], [119.0327, 147.0], [120.0392, 44.0], [121.039001, 44.0], [125.024803, 64.0], [126.029404, 33.0], [127.026901, 33.0], [131.033707, 55.0], [133.045807, 33.0], [143.035507, 44.0], [145.034195, 55.0], [161.046204, 101.0], [162.050095, 33.0], [163.048096, 44.0], [221.064407, 44.0], [223.079102, 44.0], [283.263, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.2159 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:5009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347943", "EXTRACTSCAN": "26404", "SCANS": "26404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9300000000-9e7715dddab8c689b324"}, "peaks": [[41.004299, 36.0], [43.0182, 100.0], [44.996399, 195.0], [55.019402, 40.0], [57.034801, 15.0], [59.0131, 749.0], [60.0149, 211.0], [69.033699, 45.0], [70.035698, 27.0], [71.012901, 746.0], [72.015999, 321.0], [73.028503, 999.0], [74.033501, 258.0], [79.020599, 20.0], [80.020699, 20.0], [81.034698, 95.0], [82.035896, 49.0], [83.012604, 184.0], [84.015602, 82.0], [85.0299, 67.0], [86.031998, 20.0], [87.007103, 66.0], [88.011497, 25.0], [89.023003, 882.0], [90.029701, 226.0], [95.013298, 32.0], [96.017303, 25.0], [97.028, 384.0], [98.034203, 346.0], [101.023399, 734.0], [102.025902, 326.0], [113.021896, 215.0], [114.026703, 259.0], [115.038902, 66.0], [116.043404, 79.0], [119.034302, 163.0], [120.036102, 70.0], [125.026398, 45.0], [126.027802, 58.0], [131.036896, 71.0], [132.042694, 42.0], [143.037201, 51.0], [144.044098, 25.0], [150.047699, 32.0], [161.048096, 53.0], [162.048401, 98.0], [179.051193, 25.0], [180.0681, 20.0], [221.068695, 72.0], [222.0728, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 128.9797 Da; putative annotation: N/A; putative formula: C4H4NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347944", "EXTRACTSCAN": "26405", "SCANS": "26405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-b3b28a14f57fe512b44c"}, "peaks": [[85.029503, 23.0], [92.025497, 11.0], [119.035202, 109.0], [124.991302, 16.0], [127.051498, 21.0], [128.035507, 89.0], [135.031006, 999.0], [136.028595, 12.0], [136.0345, 47.0], [164.071793, 58.0], [175.113297, 41.0], [193.160599, 11.0], [221.1539, 28.0], [236.106003, 37.0], [275.102905, 12.0], [292.191315, 54.0], [293.194092, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 292.0944 Da; putative annotation: N/A; putative formula: C15H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool5_20230523061637:scan:3352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347945", "EXTRACTSCAN": "26406", "SCANS": "26406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-116174e5710a919e4992"}, "peaks": [[50.584599, 40.0], [87.007599, 76.0], [93.033203, 306.0], [135.0439, 505.0], [137.023407, 999.0], [145.904495, 51.0], [158.977203, 48.0], [163.0392, 80.0], [164.572098, 53.0], [179.034103, 448.0], [207.029007, 107.0], [219.619003, 205.0], [219.645294, 101.0], [307.623199, 50.0], [499.194305, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 308.1283 Da; putative annotation: N/A; putative formula: C17H26O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:1305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347946", "EXTRACTSCAN": "26407", "SCANS": "26407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9440000000-6bf27f7ebf9e3021fc53"}, "peaks": [[53.133701, 33.0], [54.0219, 39.0], [59.014099, 999.0], [59.351799, 39.0], [59.448502, 39.0], [71.014099, 375.0], [73.0299, 77.0], [85.0298, 47.0], [89.024803, 695.0], [97.029999, 79.0], [97.222702, 34.0], [99.009598, 92.0], [101.025299, 137.0], [112.777702, 41.0], [113.0252, 67.0], [115.041, 72.0], [116.929604, 94.0], [125.025002, 223.0], [125.873398, 37.0], [131.036102, 56.0], [146.435303, 32.0], [148.054001, 131.0], [149.046204, 68.0], [161.046494, 36.0], [163.077896, 195.0], [191.057693, 43.0], [207.103607, 320.0], [225.524307, 39.0], [233.067993, 213.0], [235.134399, 88.0], [259.134399, 93.0], [277.145691, 338.0], [286.895386, 58.0], [293.088409, 81.0], [295.156403, 149.0], [396.728607, 39.0], [457.041412, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 548.4087 Da; putative annotation: N/A; putative formula: C34H60OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:PDA_1mgmL_neg:scan:2545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347947", "EXTRACTSCAN": "26408", "SCANS": "26408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvr-9600000000-5fbee9696d3218d38f13"}, "peaks": [[58.0051, 17.0], [59.012798, 999.0], [71.012802, 345.0], [71.017197, 18.0], [72.992104, 18.0], [73.028397, 31.0], [83.012703, 23.0], [85.028503, 77.0], [87.007401, 19.0], [89.023399, 652.0], [89.028198, 14.0], [95.012604, 16.0], [101.023399, 515.0], [113.023499, 178.0], [119.033997, 531.0], [119.043999, 17.0], [131.033997, 30.0], [143.033905, 45.0], [149.044907, 15.0], [161.044693, 42.0], [179.055496, 163.0], [219.870102, 18.0], [219.895004, 22.0], [621.435425, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-2',3',4',5'-tetrachlorobiphenyl (delta mass: 130.1894 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC59:scan:840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347948", "EXTRACTSCAN": "26409", "SCANS": "26409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2619000000-4aaeaf9b4d1c320a31a0"}, "peaks": [[53.383801, 121.0], [91.907097, 176.0], [99.805702, 126.0], [121.163498, 106.0], [121.314499, 133.0], [127.869003, 183.0], [134.892899, 116.0], [153.899399, 126.0], [162.838898, 558.0], [173.232407, 102.0], [195.010803, 117.0], [206.236206, 153.0], [231.670898, 109.0], [304.916504, 135.0], [397.125214, 630.0], [398.126709, 128.0], [399.121613, 999.0], [400.121613, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 73.8996 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.922000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_C1:scan:118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347949", "EXTRACTSCAN": "26410", "SCANS": "26410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002g-9210000000-bd81edbf233523e9f59d"}, "peaks": [[57.330898, 11.0], [67.613503, 11.0], [78.959, 999.0], [92.927902, 739.0], [94.925003, 420.0], [96.922203, 105.0], [96.969597, 661.0], [106.321098, 11.0], [110.985199, 158.0], [112.985397, 28.0], [119.896202, 11.0], [124.007202, 53.0], [136.917694, 71.0], [138.921097, 12.0], [138.980194, 17.0], [145.062103, 54.0], [152.996201, 100.0], [154.927994, 165.0], [201.554993, 11.0], [201.6082, 12.0], [241.012497, 103.0], [259.023193, 87.0], [259.046509, 12.0], [260.891815, 19.0], [273.038086, 246.0], [278.859009, 104.0], [290.67041, 11.0], [296.869507, 13.0], [298.781006, 12.0], [322.901794, 13.0], [333.059814, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 70.0413 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F9_ms2_neg:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347950", "EXTRACTSCAN": "26411", "SCANS": "26411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9410000000-2897e3aa537d63ba49c6"}, "peaks": [[57.034199, 107.0], [59.0135, 999.0], [60.017101, 13.0], [60.02, 19.0], [69.034401, 18.0], [71.013702, 171.0], [71.050301, 39.0], [72.993103, 14.0], [73.029404, 60.0], [79.957397, 97.0], [80.965302, 53.0], [81.034798, 19.0], [83.0504, 16.0], [85.029602, 213.0], [87.009003, 17.0], [87.045303, 106.0], [87.056503, 20.0], [96.960602, 49.0], [97.029999, 41.0], [97.066299, 126.0], [99.0457, 57.0], [99.926201, 14.0], [101.024803, 16.0], [101.061096, 43.0], [114.056198, 27.0], [115.040001, 31.0], [115.058899, 14.0], [115.076302, 121.0], [121.029297, 45.0], [123.044899, 153.0], [123.081299, 45.0], [125.0242, 13.0], [125.060402, 172.0], [130.087097, 57.0], [131.090393, 17.0], [141.055496, 48.0], [141.091797, 19.0], [145.050507, 15.0], [157.134201, 45.0], [158.137604, 32.0], [158.950302, 118.0], [159.140701, 17.0], [160.144501, 61.0], [185.044998, 48.0], [185.081604, 14.0], [187.978394, 13.0], [201.981094, 103.0], [202.127899, 15.0], [203.000504, 19.0], [203.091904, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 112.05 Da; putative annotation: N/A; putative formula: C2H4N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run260:scan:750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347951", "EXTRACTSCAN": "26412", "SCANS": "26412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-5900000000-72c3703f6b9311752bb2"}, "peaks": [[71.013199, 21.0], [81.034203, 134.0], [83.049896, 999.0], [85.029099, 13.0], [93.034401, 107.0], [107.050301, 15.0], [109.029503, 162.0], [111.045197, 81.0], [117.034599, 36.0], [119.050201, 11.0], [121.029503, 369.0], [123.045197, 636.0], [137.024399, 260.0], [138.027405, 16.0], [145.029495, 112.0], [155.035004, 362.0], [161.045105, 13.0], [423.129608, 146.0], [423.171112, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385009-01!(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid (delta mass: 544.1499 Da; putative annotation: N/A; putative formula: C31H32N2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1087.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E11_GE11_01_3050:scan:271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347952", "EXTRACTSCAN": "26413", "SCANS": "26413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xu-0903000000-ef61c932b5e5e2994aff"}, "peaks": [[93.032997, 21.0], [111.048897, 10.0], [117.0326, 12.0], [134.036407, 256.0], [137.023804, 303.0], [138.024704, 14.0], [149.057007, 30.0], [155.0336, 110.0], [173.044693, 999.0], [174.047699, 41.0], [175.038498, 60.0], [178.028397, 16.0], [191.052307, 40.0], [193.049896, 565.0], [194.052002, 29.0], [349.092804, 220.0], [350.098602, 17.0], [367.1026, 671.0], [368.109802, 81.0], [543.151611, 156.0], [544.155823, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 308.0893 Da; putative annotation: N/A; putative formula: C15H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347953", "EXTRACTSCAN": "26414", "SCANS": "26414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-2e8b2ef37c800cfd97ca"}, "peaks": [[72.991699, 56.0], [117.033501, 12.0], [119.048897, 23.0], [123.0438, 21.0], [133.028198, 51.0], [135.0439, 189.0], [145.028305, 116.0], [160.015396, 13.0], [161.0233, 999.0], [162.026703, 32.0], [163.038895, 43.0], [179.033997, 150.0], [197.044693, 93.0], [307.082214, 61.0], [323.076813, 25.0], [359.075897, 11.0], [469.113007, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 764.5466 Da; putative annotation: N/A; putative formula: C46H68N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.603000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347954", "EXTRACTSCAN": "26415", "SCANS": "26415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9510000001-9e0837fd57a158ca2b68"}, "peaks": [[51.0797, 27.0], [55.9202, 29.0], [59.014, 999.0], [64.961197, 28.0], [68.2743, 27.0], [71.014, 591.0], [80.318398, 26.0], [81.292702, 31.0], [85.0298, 61.0], [86.278099, 30.0], [89.024597, 708.0], [95.014297, 49.0], [101.024696, 429.0], [113.024696, 304.0], [113.028603, 31.0], [115.474197, 26.0], [119.035301, 384.0], [127.001602, 40.0], [131.035797, 63.0], [140.936905, 25.0], [141.017395, 72.0], [143.035599, 41.0], [146.375702, 28.0], [149.046295, 27.0], [161.045807, 64.0], [179.056793, 131.0], [227.425995, 30.0], [239.272995, 28.0], [253.218201, 90.0], [281.249786, 38.0], [295.265015, 176.0], [346.367493, 28.0], [405.298798, 28.0], [586.822327, 29.0], [755.047913, 30.0], [763.538818, 119.0], [902.834778, 30.0], [943.59967, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 366.2771 Da; putative annotation: N/A; putative formula: C22H38O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347955", "EXTRACTSCAN": "26416", "SCANS": "26416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9600000000-d654f7294db7b4da73d8"}, "peaks": [[51.1735, 50.0], [51.556301, 48.0], [55.6493, 50.0], [59.012901, 999.0], [65.608704, 59.0], [65.745499, 50.0], [71.013, 83.0], [71.219498, 57.0], [72.992401, 117.0], [73.028702, 121.0], [76.8564, 54.0], [85.028999, 135.0], [89.023903, 163.0], [103.039803, 153.0], [119.035202, 81.0], [123.627098, 58.0], [163.061493, 102.0], [169.123398, 875.0], [195.138397, 72.0], [294.144012, 78.0], [333.191406, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 192.0058 Da; putative annotation: N/A; putative formula: C10H5FOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:4143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347956", "EXTRACTSCAN": "26417", "SCANS": "26417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9750000000-c51083037e77339a6ce9"}, "peaks": [[59.012798, 513.0], [59.4939, 24.0], [59.736401, 24.0], [62.724201, 24.0], [63.016602, 25.0], [71.012802, 304.0], [74.472, 24.0], [78.367203, 25.0], [85.028397, 708.0], [89.023399, 557.0], [95.012703, 29.0], [101.0233, 288.0], [106.067299, 30.0], [113.0233, 226.0], [119.033897, 305.0], [129.482407, 29.0], [133.012695, 28.0], [143.034103, 40.0], [147.029297, 35.0], [161.045197, 29.0], [163.039307, 95.0], [165.971603, 28.0], [179.055298, 97.0], [191.018799, 322.0], [191.070602, 363.0], [197.439499, 33.0], [201.108398, 29.0], [206.042496, 41.0], [209.029495, 999.0], [213.123505, 73.0], [214.127396, 104.0], [217.252502, 76.0], [268.951111, 33.0], [303.496796, 38.0], [371.13501, 37.0], [371.193115, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 119.0659 Da; putative annotation: N/A; putative formula: C3H9N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_81LM_BESC-904-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run135:scan:4362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347957", "EXTRACTSCAN": "26418", "SCANS": "26418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7960000000-bbfcc55236305bdf0f61"}, "peaks": [[54.264, 10.0], [58.005402, 13.0], [59.013199, 157.0], [60.016399, 36.0], [71.013397, 221.0], [71.4076, 11.0], [72.016701, 88.0], [72.992699, 25.0], [73.028801, 30.0], [85.029198, 44.0], [86.032501, 20.0], [87.008499, 20.0], [87.372299, 12.0], [89.024101, 392.0], [90.027496, 128.0], [97.029198, 11.0], [101.0243, 191.0], [102.027802, 108.0], [113.0243, 114.0], [114.027702, 103.0], [118.059303, 16.0], [119.035004, 206.0], [120.038399, 105.0], [131.034607, 16.0], [132.0383, 16.0], [135.066299, 105.0], [136.069199, 92.0], [143.034698, 22.0], [144.037994, 26.0], [145.985001, 12.0], [146.1306, 11.0], [150.049103, 15.0], [161.045502, 86.0], [162.049103, 101.0], [178.432404, 11.0], [178.538803, 11.0], [179.055893, 65.0], [180.059296, 63.0], [212.283203, 15.0], [298.122406, 999.0], [298.151215, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ergothioneine (delta mass: 35.9752 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:1027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347958", "EXTRACTSCAN": "26419", "SCANS": "26419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vi-3910000000-23aeabcc1f6131229940"}, "peaks": [[59.012402, 269.0], [71.012299, 48.0], [72.991501, 80.0], [75.007103, 30.0], [78.957603, 263.0], [79.955704, 47.0], [80.9636, 123.0], [88.039101, 26.0], [90.9842, 68.0], [96.958504, 35.0], [96.967796, 128.0], [98.005402, 348.0], [100.038597, 28.0], [101.022697, 29.0], [103.0019, 63.0], [103.918503, 47.0], [112.038399, 133.0], [115.001801, 30.0], [116.069801, 181.0], [116.926903, 343.0], [117.017799, 33.0], [124.0056, 703.0], [124.9897, 42.0], [125.016403, 999.0], [126.001297, 73.0], [126.018097, 71.0], [128.033203, 60.0], [132.028, 53.0], [144.028503, 47.0], [144.064499, 50.0], [145.0121, 50.0], [145.060196, 153.0], [148.005096, 54.0], [150.020996, 68.0], [166.0159, 277.0], [169.005997, 255.0], [170.072906, 43.0], [186.038803, 35.0], [214.063202, 37.0], [221.023499, 59.0], [222.640503, 37.0], [228.079605, 104.0], [230.029694, 46.0], [245.821793, 56.0], [245.887207, 43.0], [263.831085, 32.0], [264.016113, 33.0], [264.069305, 85.0], [264.102905, 31.0], [264.158905, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100731 Xanthosine|Xanthine Riboside|9-beta-D-Ribofuranosylxanthine (delta mass: 268.0816 Da; putative annotation: N/A; putative formula: C11H16N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:3221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347959", "EXTRACTSCAN": "26420", "SCANS": "26420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0900000000-4224e26db89e58768f59"}, "peaks": [[65.998199, 18.0], [78.957901, 19.0], [78.958298, 57.0], [78.958603, 99.0], [78.9589, 129.0], [78.959297, 99.0], [78.959602, 57.0], [78.9599, 17.0], [92.025101, 20.0], [92.025497, 20.0], [108.017899, 22.0], [108.018501, 70.0], [108.018997, 232.0], [108.019501, 446.0], [108.020103, 658.0], [108.020599, 608.0], [108.021103, 379.0], [108.021698, 167.0], [108.022202, 45.0], [126.028801, 15.0], [126.029503, 39.0], [126.030197, 65.0], [126.0308, 76.0], [126.031502, 53.0], [126.032204, 28.0], [135.029999, 24.0], [135.030701, 39.0], [135.031494, 45.0], [135.032196, 31.0], [135.032898, 17.0], [151.020599, 16.0], [151.0215, 20.0], [151.0224, 34.0], [151.0233, 117.0], [151.0242, 383.0], [151.024994, 706.0], [151.025894, 999.0], [151.026794, 867.0], [151.027695, 528.0], [151.028503, 216.0], [151.029404, 59.0], [151.030304, 20.0], [151.031204, 16.0], [283.06189, 31.0], [283.064087, 85.0], [283.066406, 143.0], [283.068604, 173.0], [283.070892, 127.0], [283.073212, 71.0], [283.075409, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 582.1745 Da; putative annotation: N/A; putative formula: C23H30N6O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347960", "EXTRACTSCAN": "26421", "SCANS": "26421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9521101000-b196a4bd4ecb860fc7a6"}, "peaks": [[59.012501, 999.0], [67.017601, 83.0], [68.996803, 292.0], [69.033203, 149.0], [71.012497, 488.0], [72.991798, 40.0], [85.028198, 84.0], [89.023003, 323.0], [93.033401, 34.0], [95.049004, 120.0], [96.778503, 50.0], [99.007599, 42.0], [101.023102, 314.0], [111.0075, 84.0], [113.023003, 140.0], [119.033501, 129.0], [121.027901, 223.0], [123.043602, 55.0], [127.038498, 51.0], [139.002502, 103.0], [143.033707, 58.0], [147.043701, 36.0], [149.023102, 151.0], [161.044601, 50.0], [179.054993, 172.0], [193.065094, 100.0], [195.065002, 37.0], [208.052399, 40.0], [209.060394, 57.0], [211.075394, 48.0], [223.059998, 270.0], [225.0914, 52.0], [237.054596, 102.0], [240.042496, 36.0], [253.086304, 34.0], [255.066299, 39.0], [313.10791, 52.0], [325.107391, 39.0], [329.10321, 82.0], [343.119507, 73.0], [371.100311, 34.0], [387.143311, 44.0], [403.124298, 316.0], [409.127899, 38.0], [479.134186, 36.0], [511.160614, 43.0], [673.213928, 447.0], [715.226074, 78.0], [733.233887, 96.0], [761.224609, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 135.0327 Da; putative annotation: N/A; putative formula: C7H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347961", "EXTRACTSCAN": "26422", "SCANS": "26422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9740000000-a0c7f9498eb72b9a215e"}, "peaks": [[59.012402, 64.0], [66.033203, 18.0], [71.012299, 28.0], [74.989403, 175.0], [78.957497, 247.0], [79.955803, 17.0], [80.915199, 35.0], [84.0439, 284.0], [89.022697, 52.0], [92.926399, 11.0], [96.968002, 694.0], [110.983498, 13.0], [113.023102, 15.0], [120.010803, 16.0], [124.0056, 999.0], [124.989799, 14.0], [138.9785, 22.0], [152.994003, 40.0], [154.926102, 11.0], [162.021103, 54.0], [171.0047, 98.0], [174.074799, 16.0], [179.037201, 16.0], [193.033295, 52.0], [198.915604, 55.0], [210.999405, 59.0], [214.889893, 14.0], [216.926498, 38.0], [221.533203, 12.0], [228.964096, 12.0], [229.010498, 107.0], [232.901001, 28.0], [243.964996, 164.0], [244.029602, 12.0], [245.041397, 50.0], [247.856796, 11.0], [252.053101, 126.0], [266.068115, 159.0], [345.912811, 24.0], [364.128113, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 573.5115 Da; putative annotation: N/A; putative formula: C37H67NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "752.568000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:3387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347962", "EXTRACTSCAN": "26423", "SCANS": "26423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9312000000-e2d84369ec35377f68ab"}, "peaks": [[59.012798, 999.0], [71.012802, 521.0], [89.0233, 762.0], [90.886703, 102.0], [94.321098, 92.0], [101.0233, 471.0], [106.212097, 91.0], [113.023399, 269.0], [119.034203, 238.0], [251.239304, 189.0], [291.2229, 128.0], [303.1427, 231.0], [322.274597, 352.0], [359.512695, 110.0], [572.501892, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 306.0925 Da; putative annotation: N/A; putative formula: C16H18O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:1217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347963", "EXTRACTSCAN": "26424", "SCANS": "26424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0921100000-b0ea023d23c10ed2be78"}, "peaks": [[68.994797, 40.0], [112.984299, 146.0], [126.001503, 100.0], [128.015503, 58.0], [130.087997, 110.0], [133.015106, 28.0], [135.030701, 999.0], [136.031906, 48.0], [147.041397, 33.0], [153.074997, 17.0], [156.046494, 34.0], [164.070694, 62.0], [183.111404, 37.0], [200.1297, 39.0], [220.106705, 61.0], [227.138199, 41.0], [271.166504, 85.0], [279.139313, 40.0], [289.9823, 70.0], [297.160797, 202.0], [333.136108, 100.0], [333.989685, 258.0], [426.279694, 199.0], [470.274292, 30.0], [470.312408, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 71.1007 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ar.el._1-E,5_01_16831:scan:1138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347964", "EXTRACTSCAN": "26425", "SCANS": "26425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1290000000-882e68badbee263f872f"}, "peaks": [[47.795101, 42.0], [60.0728, 39.0], [70.085297, 65.0], [79.258598, 58.0], [95.933197, 65.0], [101.317596, 41.0], [109.045403, 61.0], [117.626198, 59.0], [137.742401, 41.0], [139.074295, 61.0], [149.241806, 54.0], [153.213303, 58.0], [159.849792, 37.0], [173.063599, 59.0], [186.894196, 48.0], [189.088394, 39.0], [190.132401, 56.0], [190.397797, 37.0], [201.128693, 58.0], [202.620499, 63.0], [217.050598, 41.0], [217.147995, 83.0], [218.131393, 66.0], [218.824905, 63.0], [219.137894, 999.0], [220.122894, 58.0], [235.020905, 51.0], [245.114502, 291.0], [245.197205, 73.0], [246.130707, 37.0], [255.918793, 42.0], [263.03949, 53.0], [263.125793, 423.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 625.5206 Da; putative annotation: N/A; putative formula: C37H72NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "804.577000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:7784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347965", "EXTRACTSCAN": "26426", "SCANS": "26426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldr-9730031710-50b5d939cfa02f009680"}, "peaks": [[59.013901, 412.0], [70.741501, 65.0], [71.013901, 262.0], [89.024399, 415.0], [101.024597, 280.0], [110.551498, 62.0], [113.024498, 140.0], [119.035202, 251.0], [123.0979, 72.0], [134.370804, 60.0], [134.895401, 58.0], [179.056, 76.0], [253.217407, 194.0], [253.821503, 66.0], [255.369202, 72.0], [278.247498, 72.0], [588.536194, 465.0], [606.547485, 236.0], [768.599182, 999.0], [804.58313, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 662.3325 Da; putative annotation: Dipyridamole mono-O-.beta.-D-glucuronide; putative formula: C30H46N8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-B-CC:scan:7819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347966", "EXTRACTSCAN": "26427", "SCANS": "26427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-d0c761d94c480348cf57"}, "peaks": [[59.012299, 85.0], [71.012199, 80.0], [72.9916, 200.0], [80.963402, 41.0], [84.407799, 32.0], [85.027901, 297.0], [89.022598, 79.0], [92.111198, 38.0], [95.012398, 69.0], [101.022697, 59.0], [103.002296, 51.0], [105.0177, 178.0], [112.805, 35.0], [113.023102, 999.0], [122.362503, 37.0], [160.427597, 43.0], [161.0439, 40.0], [173.007904, 40.0], [173.964096, 40.0], [175.024506, 199.0], [193.0354, 74.0], [225.008102, 42.0], [249.118607, 34.0], [722.175415, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 524.2999 Da; putative annotation: N/A; putative formula: C29H40N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347967", "EXTRACTSCAN": "26428", "SCANS": "26428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9710008000-e473ae3dbf68b4ad7c9e"}, "peaks": [[50.537601, 28.0], [55.642899, 25.0], [57.367901, 29.0], [59.0126, 327.0], [59.131699, 25.0], [63.980999, 27.0], [71.012497, 309.0], [72.991898, 29.0], [85.028099, 30.0], [89.023102, 534.0], [94.795502, 24.0], [101.023201, 306.0], [113.023399, 191.0], [118.185097, 28.0], [119.033897, 284.0], [131.033203, 40.0], [143.033997, 85.0], [149.0448, 27.0], [161.0448, 82.0], [179.055206, 144.0], [184.005997, 26.0], [235.759796, 26.0], [263.383606, 31.0], [279.759186, 26.0], [293.12381, 96.0], [304.062714, 25.0], [407.242615, 26.0], [477.286011, 87.0], [490.774414, 27.0], [639.336426, 236.0], [657.349976, 999.0], [703.357117, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoethyl malonic acid - 30.0 eV (delta mass: 418.2361 Da; putative annotation: N/A; putative formula: C17H34N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-5-Neg_01_5817:scan:2053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347968", "EXTRACTSCAN": "26429", "SCANS": "26429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0211090000-0e074d0c2c050d006456"}, "peaks": [[96.960297, 37.0], [101.025299, 56.0], [101.375603, 13.0], [109.040398, 37.0], [111.007599, 40.0], [113.025299, 70.0], [113.416298, 16.0], [128.013107, 20.0], [131.034195, 27.0], [143.050995, 19.0], [146.041504, 25.0], [149.024902, 27.0], [161.045395, 19.0], [166.981201, 33.0], [191.036804, 20.0], [193.049301, 26.0], [195.067596, 32.0], [205.071503, 26.0], [209.156906, 30.0], [215.057999, 22.0], [219.0961, 25.0], [234.0681, 27.0], [247.076202, 17.0], [272.091614, 45.0], [293.090515, 27.0], [302.075287, 24.0], [338.111115, 20.0], [354.042511, 17.0], [371.209595, 67.0], [372.212585, 36.0], [395.191315, 22.0], [464.187103, 15.0], [465.236511, 22.0], [467.243713, 43.0], [491.112793, 25.0], [501.235687, 14.0], [502.519104, 16.0], [503.01059, 14.0], [503.097412, 21.0], [503.251801, 999.0], [503.493286, 16.0], [504.171112, 17.0], [504.252991, 187.0], [504.590302, 14.0], [505.258514, 49.0], [506.141815, 21.0], [507.436798, 14.0], [509.26181, 40.0], [549.119629, 23.0], [549.251892, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 308.1984 Da; putative annotation: N/A; putative formula: C18H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-ACR24a:scan:7904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347969", "EXTRACTSCAN": "26430", "SCANS": "26430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9200000000-07a116038ebc92caa775"}, "peaks": [[57.033001, 210.0], [58.873901, 86.0], [59.012199, 999.0], [63.2906, 94.0], [71.012299, 388.0], [72.9916, 94.0], [73.027802, 243.0], [85.9263, 85.0], [87.007103, 433.0], [89.023003, 215.0], [92.188004, 232.0], [96.958298, 178.0], [101.022697, 334.0], [109.064201, 105.0], [113.022598, 143.0], [113.692101, 88.0], [132.017303, 98.0], [161.043396, 103.0], [167.716095, 93.0], [210.485794, 110.0], [210.942703, 109.0], [215.495605, 102.0], [309.94751, 97.0], [389.129486, 109.0], [487.257812, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 210.1618 Da; putative annotation: N/A; putative formula: C13H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ea:scan:969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347970", "EXTRACTSCAN": "26431", "SCANS": "26431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7901000000-54cb024bf3b8ab5c3d31"}, "peaks": [[57.033699, 50.0], [59.013, 149.0], [71.0131, 119.0], [72.992401, 87.0], [73.028801, 18.0], [75.008102, 193.0], [85.028999, 504.0], [87.008202, 32.0], [89.023804, 39.0], [95.013603, 118.0], [99.008499, 23.0], [101.024101, 18.0], [103.003304, 23.0], [112.985603, 101.0], [113.024399, 999.0], [114.027802, 39.0], [115.003502, 40.0], [126.904999, 32.0], [129.019196, 21.0], [131.034897, 19.0], [133.014099, 42.0], [141.092194, 20.0], [157.014008, 34.0], [175.024902, 102.0], [193.035507, 15.0], [209.082001, 18.0], [209.118698, 75.0], [209.155304, 21.0], [385.187195, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 368.1463 Da; putative annotation: N/A; putative formula: C23H20N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347971", "EXTRACTSCAN": "26432", "SCANS": "26432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-7950000000-16275bcd6ca3e8c25a67"}, "peaks": [[58.004601, 41.0], [59.012501, 999.0], [69.033096, 44.0], [71.012398, 621.0], [72.991798, 61.0], [73.028099, 193.0], [81.033203, 67.0], [83.012299, 61.0], [85.028099, 221.0], [87.007301, 41.0], [89.023003, 559.0], [95.012299, 40.0], [97.028198, 101.0], [99.007202, 89.0], [101.023003, 522.0], [103.038696, 301.0], [109.028198, 101.0], [113.023003, 197.0], [119.033699, 181.0], [125.023102, 335.0], [130.0858, 54.0], [131.033707, 54.0], [143.0336, 63.0], [149.023407, 125.0], [151.060104, 66.0], [159.044098, 37.0], [161.044403, 41.0], [163.060394, 60.0], [164.046799, 279.0], [164.083298, 39.0], [165.090897, 217.0], [175.002899, 50.0], [175.039505, 38.0], [179.070496, 95.0], [190.026199, 622.0], [191.055496, 100.0], [193.049805, 75.0], [205.049896, 955.0], [206.056702, 58.0], [207.102707, 40.0], [221.081696, 86.0], [223.060593, 502.0], [237.076004, 40.0], [247.082199, 75.0], [265.071411, 265.0], [269.081696, 54.0], [283.09729, 40.0], [325.092987, 37.0], [327.087494, 38.0], [519.205872, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 417.3084 Da; putative annotation: N/A; putative formula: C26H45NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:3139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347972", "EXTRACTSCAN": "26433", "SCANS": "26433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9400000000-185ee34711847296f9e6"}, "peaks": [[50.391399, 38.0], [52.283901, 45.0], [53.726002, 41.0], [55.591702, 40.0], [57.033199, 49.0], [58.9067, 47.0], [59.012402, 720.0], [60.047798, 45.0], [67.219498, 48.0], [67.223602, 50.0], [71.012398, 619.0], [72.991699, 84.0], [73.028099, 71.0], [75.017799, 48.0], [83.012299, 48.0], [85.028099, 247.0], [87.007202, 78.0], [89.023003, 999.0], [91.800797, 76.0], [97.027702, 63.0], [97.134598, 49.0], [99.007202, 71.0], [101.023003, 689.0], [102.159103, 61.0], [102.437103, 55.0], [113.022903, 307.0], [119.033401, 421.0], [143.034393, 52.0], [147.349304, 65.0], [161.044296, 75.0], [265.024109, 51.0], [300.824585, 62.0], [503.475708, 58.0], [571.718689, 57.0], [588.879883, 64.0], [589.556885, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 521.4285 Da; putative annotation: N/A; putative formula: C32H61NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "700.485000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347973", "EXTRACTSCAN": "26434", "SCANS": "26434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-4910010100-7daa539a498f38b54e30"}, "peaks": [[59.014, 568.0], [71.014, 319.0], [81.010201, 13.0], [85.0298, 53.0], [87.269302, 14.0], [89.024597, 379.0], [90.503098, 14.0], [95.014099, 22.0], [100.933899, 999.0], [101.024696, 248.0], [113.024902, 143.0], [115.921097, 47.0], [119.035301, 190.0], [127.001503, 18.0], [130.944595, 796.0], [131.035202, 22.0], [141.017303, 38.0], [142.020996, 19.0], [143.035095, 13.0], [144.982803, 14.0], [145.562698, 12.0], [149.045898, 19.0], [158.152496, 13.0], [161.046097, 48.0], [179.056793, 61.0], [209.192093, 18.0], [227.202103, 24.0], [237.223099, 59.0], [239.239197, 16.0], [241.217194, 18.0], [250.680801, 14.0], [252.234207, 56.0], [253.217804, 16.0], [254.249603, 16.0], [255.233505, 37.0], [257.455688, 13.0], [266.250305, 17.0], [280.265594, 162.0], [333.256592, 13.0], [380.468994, 15.0], [490.50119, 44.0], [506.495605, 55.0], [522.126221, 13.0], [536.505676, 115.0], [538.52179, 398.0], [550.516785, 17.0], [601.47467, 14.0], [602.867004, 15.0], [689.817627, 15.0], [700.573425, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 94.0149 Da; putative annotation: N/A; putative formula: H-2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:2787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347974", "EXTRACTSCAN": "26435", "SCANS": "26435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9831000000-b7c839779106ca2e0cb0"}, "peaks": [[50.625, 31.0], [50.824501, 27.0], [57.560001, 30.0], [59.012402, 84.0], [59.193802, 24.0], [59.559601, 30.0], [66.259102, 28.0], [66.481598, 30.0], [73.617401, 36.0], [75.117599, 30.0], [78.957497, 999.0], [89.021896, 38.0], [92.973503, 46.0], [96.967903, 414.0], [97.072899, 32.0], [110.034203, 130.0], [110.983498, 362.0], [111.018303, 164.0], [111.037697, 100.0], [111.987, 56.0], [120.958603, 42.0], [124.005798, 83.0], [135.029694, 39.0], [138.979202, 33.0], [149.246994, 29.0], [151.766602, 30.0], [152.994293, 66.0], [153.997696, 37.0], [157.010498, 45.0], [164.994202, 32.0], [173.006302, 386.0], [191.017593, 36.0], [194.936005, 85.0], [207.004303, 62.0], [222.447006, 46.0], [225.014801, 77.0], [235.006302, 34.0], [254.905701, 47.0], [255.009293, 361.0], [255.231903, 55.0], [276.940002, 81.0], [294.036713, 67.0], [324.159912, 39.0], [337.053589, 313.0], [337.159698, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 318.1214 Da; putative annotation: N/A; putative formula: C16H18N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347975", "EXTRACTSCAN": "26436", "SCANS": "26436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-2932000000-f8cbd1408e10709549b0"}, "peaks": [[80.049004, 12.0], [81.033096, 65.0], [82.028297, 329.0], [83.048599, 21.0], [84.0439, 36.0], [85.028, 50.0], [92.049004, 49.0], [94.028297, 112.0], [95.048798, 15.0], [98.0597, 15.0], [99.080002, 21.0], [101.059303, 19.0], [107.036201, 41.0], [108.043999, 814.0], [109.028198, 23.0], [109.064201, 23.0], [110.023201, 37.0], [110.059601, 42.0], [112.038902, 222.0], [122.059601, 18.0], [123.031097, 24.0], [124.039001, 69.0], [126.054604, 44.0], [127.111397, 20.0], [134.023193, 15.0], [134.059799, 40.0], [136.039001, 999.0], [136.075195, 130.0], [137.047806, 18.0], [137.095901, 19.0], [138.054703, 80.0], [139.075104, 12.0], [139.111496, 50.0], [150.054504, 12.0], [152.070206, 17.0], [157.122192, 56.0], [159.054794, 22.0], [197.083206, 13.0], [198.039902, 148.0], [201.0793, 25.0], [212.107605, 62.0], [226.074097, 23.0], [230.118301, 51.0], [240.089996, 54.0], [255.113693, 504.0], [273.124603, 306.0], [299.104004, 18.0], [299.18631, 20.0], [317.115509, 187.0], [317.196503, 712.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100655 Eriodictyol-7-O-glucoside|Erid-7-Glc|Miscanthoside|Pyracanthoside|((S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-4H-1-benzopyran-4-one (delta mass: 84.978 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "534.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347976", "EXTRACTSCAN": "26437", "SCANS": "26437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1920100000-71f68c94640d70ee8472"}, "peaks": [[51.0755, 18.0], [61.9869, 172.0], [65.001801, 75.0], [66.905502, 20.0], [73.1036, 20.0], [75.866302, 17.0], [81.182999, 19.0], [83.012398, 43.0], [92.1744, 41.0], [99.740601, 22.0], [102.380096, 23.0], [107.012604, 188.0], [112.984901, 30.0], [122.838203, 24.0], [125.023201, 127.0], [135.0336, 39.0], [135.0439, 687.0], [135.053802, 45.0], [136.047104, 48.0], [151.002594, 999.0], [152.005905, 48.0], [161.022705, 42.0], [167.031296, 22.0], [169.013199, 43.0], [174.955704, 30.0], [176.960999, 29.0], [182.608093, 23.0], [183.179901, 23.0], [191.945404, 65.0], [218.997604, 26.0], [259.933014, 34.0], [287.056305, 582.0], [288.059204, 94.0], [313.056305, 46.0], [377.01709, 24.0], [417.468201, 26.0], [429.48941, 25.0], [449.108704, 189.0], [450.114197, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 3',5'-cyclic monophosphate (delta mass: 9.0059 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I49:scan:3179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347977", "EXTRACTSCAN": "26438", "SCANS": "26438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugi-2910000000-9a384c727a1201c45dfe"}, "peaks": [[66.009102, 32.0], [78.013901, 11.0], [78.959396, 511.0], [80.026703, 14.0], [96.9702, 54.0], [107.0355, 31.0], [108.020699, 79.0], [113.033997, 10.0], [120.969002, 14.0], [128.033997, 14.0], [133.015793, 584.0], [150.042892, 999.0], [158.9254, 42.0], [174.982193, 33.0], [192.991699, 64.0], [211.000793, 250.0], [272.971985, 47.0], [277.525909, 13.0], [290.968506, 16.0], [344.042511, 97.0], [353.200989, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Formyl-2-hydroxy-3-methylbenzoic acid (delta mass: 17.9747 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347978", "EXTRACTSCAN": "26439", "SCANS": "26439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0900000000-2226dcfbb223e4b42785"}, "peaks": [[81.037498, 14.0], [89.040703, 76.0], [91.020599, 57.0], [91.057701, 14.0], [93.035698, 83.0], [95.0186, 14.0], [95.051399, 53.0], [105.0355, 53.0], [106.043297, 52.0], [107.0522, 81.0], [108.020401, 185.0], [108.686501, 26.0], [109.029999, 290.0], [117.033501, 60.0], [121.026901, 82.0], [122.037697, 263.0], [122.657097, 26.0], [123.0467, 849.0], [134.037598, 416.0], [134.621201, 17.0], [135.046005, 999.0], [137.022797, 15.0], [149.022598, 15.0], [150.0336, 87.0], [151.039795, 36.0], [153.018906, 21.0], [179.036499, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 624.3718 Da; putative annotation: N/A; putative formula: C43H48N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347979", "EXTRACTSCAN": "26440", "SCANS": "26440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9600002000-d6590605b65c6b030b0b"}, "peaks": [[58.105499, 65.0], [59.0131, 999.0], [59.035, 91.0], [59.598, 78.0], [62.005199, 71.0], [71.013199, 215.0], [75.194901, 78.0], [85.230698, 88.0], [89.0243, 174.0], [101.0243, 144.0], [108.574699, 80.0], [110.700699, 85.0], [113.024696, 126.0], [119.035202, 117.0], [179.054596, 105.0], [187.133698, 624.0], [196.6642, 85.0], [200.588806, 95.0], [229.661804, 89.0], [615.281494, 420.0], [644.130981, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 68.0472 Da; putative annotation: N/A; putative formula: C2H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097009_n:scan:1290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347980", "EXTRACTSCAN": "26441", "SCANS": "26441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-2916000000-527da6a19de05149df28"}, "peaks": [[58.064899, 35.0], [59.012402, 72.0], [61.901699, 33.0], [72.9916, 54.0], [83.0485, 47.0], [85.027901, 48.0], [86.308197, 41.0], [92.072197, 40.0], [99.007401, 49.0], [107.5755, 46.0], [149.059799, 999.0], [150.238403, 45.0], [163.076096, 120.0], [185.057404, 478.0], [193.043304, 38.0], [204.756805, 43.0], [229.085098, 144.0], [279.157806, 44.0], [306.137512, 63.0], [313.144989, 136.0], [313.205994, 52.0], [321.135101, 98.0], [331.21051, 48.0], [335.126404, 555.0], [338.162903, 133.0], [381.11969, 61.0], [381.193604, 82.0], [381.23291, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 194.1318 Da; putative annotation: N/A; putative formula: C12H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:1165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347981", "EXTRACTSCAN": "26442", "SCANS": "26442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9103000000-c21ce031a5635276b554"}, "peaks": [[57.034401, 31.0], [58.005901, 38.0], [59.013699, 999.0], [69.034698, 21.0], [71.013901, 770.0], [71.050301, 25.0], [72.993202, 44.0], [79.957497, 897.0], [80.965302, 931.0], [82.961197, 27.0], [83.050301, 45.0], [85.029602, 87.0], [89.024498, 687.0], [95.050301, 20.0], [96.960098, 97.0], [97.065903, 32.0], [101.024498, 83.0], [106.981201, 22.0], [113.024597, 110.0], [121.029701, 31.0], [123.081902, 20.0], [124.0075, 66.0], [131.035294, 120.0], [132.996796, 20.0], [135.082108, 20.0], [149.025894, 28.0], [149.045807, 139.0], [150.032501, 66.0], [159.012497, 24.0], [171.102905, 81.0], [193.123596, 101.0], [197.118698, 27.0], [201.113098, 38.0], [209.118805, 41.0], [211.134598, 46.0], [217.090393, 37.0], [217.123795, 45.0], [229.144699, 42.0], [243.102798, 28.0], [261.114105, 82.0], [283.098694, 27.0], [299.096985, 95.0], [299.131287, 25.0], [300.092987, 23.0], [311.092987, 57.0], [325.202606, 40.0], [343.086792, 761.0], [343.125793, 165.0], [343.177307, 147.0], [343.214294, 830.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 150.0678 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:1870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347982", "EXTRACTSCAN": "26443", "SCANS": "26443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9620000000-b63a2b3c656f0749c2fb"}, "peaks": [[59.009499, 25.0], [59.012501, 999.0], [69.354599, 143.0], [71.012497, 640.0], [71.016502, 31.0], [72.991798, 62.0], [73.028, 30.0], [78.966797, 21.0], [81.033096, 61.0], [83.012398, 86.0], [85.028, 104.0], [87.007401, 23.0], [89.023102, 414.0], [93.033203, 25.0], [95.012604, 48.0], [95.048897, 96.0], [96.776398, 32.0], [96.781601, 30.0], [99.044098, 33.0], [99.924797, 25.0], [101.023102, 290.0], [109.028198, 32.0], [113.023003, 161.0], [119.0336, 190.0], [121.027802, 28.0], [122.0355, 39.0], [123.007103, 25.0], [123.0438, 178.0], [125.022697, 114.0], [134.036102, 200.0], [137.022598, 46.0], [137.059006, 74.0], [143.0336, 34.0], [149.059402, 185.0], [152.046906, 31.0], [165.054596, 23.0], [167.033798, 224.0], [167.069107, 31.0], [179.034103, 48.0], [181.049103, 34.0], [195.066101, 23.0], [209.044601, 570.0], [239.055099, 146.0], [257.068512, 23.0], [263.917603, 21.0], [269.050903, 22.0], [297.92041, 22.0], [329.089386, 243.0], [329.125305, 44.0], [329.231415, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 254.1536 Da; putative annotation: N/A; putative formula: C15H18N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347983", "EXTRACTSCAN": "26444", "SCANS": "26444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9500200000-f6e8fda92e92771133bd"}, "peaks": [[59.014099, 999.0], [64.958099, 32.0], [71.014198, 440.0], [73.029602, 47.0], [85.030197, 53.0], [87.008797, 40.0], [89.024696, 729.0], [101.024902, 438.0], [113.024696, 246.0], [116.796402, 34.0], [119.035599, 290.0], [149.046402, 91.0], [151.040604, 43.0], [161.046494, 63.0], [179.056107, 50.0], [179.073395, 41.0], [198.937393, 123.0], [205.124603, 130.0], [286.876312, 37.0], [286.929688, 33.0], [385.192505, 35.0], [403.037201, 50.0], [403.162292, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 149.1846 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347984", "EXTRACTSCAN": "26445", "SCANS": "26445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-4049000000-8189e75618e3ef9ad30f"}, "peaks": [[57.033501, 199.0], [59.012798, 128.0], [69.033302, 22.0], [71.012802, 523.0], [71.049004, 51.0], [72.991798, 50.0], [73.028397, 21.0], [74.023598, 31.0], [75.007599, 24.0], [83.048897, 43.0], [85.064697, 26.0], [89.023399, 88.0], [99.007301, 26.0], [119.049202, 22.0], [162.030899, 23.0], [163.038605, 40.0], [164.010895, 26.0], [195.173599, 25.0], [207.175705, 66.0], [209.190796, 94.0], [216.988602, 28.0], [218.0271, 82.0], [244.983795, 27.0], [248.047501, 24.0], [254.987, 22.0], [261.222809, 107.0], [262.224701, 26.0], [263.200989, 80.0], [264.98999, 37.0], [278.985901, 29.0], [279.23291, 539.0], [279.267792, 28.0], [280.237091, 114.0], [282.980194, 21.0], [291.1604, 25.0], [295.059692, 23.0], [305.211487, 87.0], [306.979706, 41.0], [309.207886, 24.0], [310.083405, 32.0], [323.222992, 999.0], [323.269012, 22.0], [324.226013, 242.0], [325.082214, 22.0], [325.228302, 36.0], [326.986511, 27.0], [328.9823, 151.0], [348.989105, 64.0], [366.979187, 46.0], [367.211395, 910.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 1.5249 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "150.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090004:Yeast_12C_10mM_15min_ddMS_neg_1:scan:1938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347985", "EXTRACTSCAN": "26446", "SCANS": "26446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9700000000-e14f2689c9c5a833c23b"}, "peaks": [[55.0186, 13.0], [59.013699, 529.0], [71.0131, 836.0], [71.0149, 10.0], [73.028, 114.0], [83.009804, 47.0], [85.024498, 121.0], [87.002701, 38.0], [89.018303, 830.0], [89.020599, 16.0], [91.032799, 13.0], [97.019798, 11.0], [101.0177, 855.0], [103.033203, 16.0], [113.024399, 73.0], [119.034897, 76.0], [131.034897, 74.0], [133.050507, 74.0], [149.045502, 27.0], [151.061096, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 97.0609 Da; putative annotation: N/A; putative formula: C4H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:10710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347986", "EXTRACTSCAN": "26447", "SCANS": "26447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0900000000-f6139cbde4fc95e48274"}, "peaks": [[59.0131, 22.0], [71.013397, 84.0], [73.029099, 26.0], [85.029198, 33.0], [89.024101, 11.0], [89.411102, 11.0], [91.914398, 24.0], [95.013702, 20.0], [97.498199, 10.0], [99.008598, 18.0], [101.024399, 45.0], [108.021698, 347.0], [109.025703, 18.0], [109.029602, 540.0], [110.032898, 91.0], [113.024498, 44.0], [113.060898, 39.0], [119.050301, 72.0], [120.053596, 40.0], [121.029701, 13.0], [123.008598, 14.0], [123.045303, 11.0], [145.999893, 10.0], [146.005905, 11.0], [151.039795, 15.0], [152.011597, 999.0], [153.014603, 90.0], [153.019501, 359.0], [154.016602, 17.0], [154.022797, 58.0], [155.023895, 19.0], [161.045898, 27.0], [163.0401, 105.0], [164.043396, 55.0], [165.019501, 30.0], [165.0457, 33.0], [168.523697, 11.0], [205.086807, 21.0], [212.787201, 12.0], [219.908997, 11.0], [288.584015, 11.0], [295.512207, 10.0], [315.071686, 100.0], [316.075989, 34.0], [343.212494, 13.0], [365.194397, 11.0], [411.129395, 198.0], [411.154907, 13.0], [412.132996, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 332.1465 Da; putative annotation: N/A; putative formula: C20H20N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:1797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347987", "EXTRACTSCAN": "26448", "SCANS": "26448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9201080000-3d66c9690c243da19c77"}, "peaks": [[56.8018, 54.0], [57.033199, 20.0], [59.009499, 15.0], [59.012501, 432.0], [69.619698, 50.0], [71.012497, 225.0], [72.991501, 21.0], [73.028198, 30.0], [78.957497, 11.0], [83.012299, 19.0], [85.028099, 52.0], [87.007401, 18.0], [89.023003, 100.0], [95.012703, 12.0], [96.775299, 11.0], [101.023003, 130.0], [113.023003, 75.0], [117.017502, 14.0], [119.033401, 55.0], [131.033493, 15.0], [131.732193, 11.0], [161.044403, 15.0], [179.054703, 26.0], [221.064896, 21.0], [271.060089, 20.0], [286.083405, 14.0], [301.107086, 28.0], [331.140106, 114.0], [388.120514, 11.0], [511.202789, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alternarian acid (delta mass: 470.1739 Da; putative annotation: N/A; putative formula: C30H30OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_RA12_01_2974:scan:247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347988", "EXTRACTSCAN": "26449", "SCANS": "26449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0190000000-f5869087b6532be87674"}, "peaks": [[172.051804, 62.0], [187.0755, 150.0], [188.048706, 61.0], [203.070602, 92.0], [231.065796, 328.0], [247.061493, 999.0], [248.063995, 33.0], [275.05661, 60.0], [319.048004, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169448-03!5-(1,2,3,4,5,6-hexahydroxyhexoxy)-6-hydroxy-3-methoxy-9-methyl-4,5-dihydro-3H-pyrano[3,4-h][1]benzoxepine-2,7-dione (delta mass: 486.1418 Da; putative annotation: N/A; putative formula: C18H32O11P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C10_GC10_01_3120:scan:203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347989", "EXTRACTSCAN": "26450", "SCANS": "26450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-0092000000-7c0fc45994938b6b4cee"}, "peaks": [[116.6866, 11.0], [173.058395, 14.0], [187.035202, 14.0], [190.030701, 11.0], [199.038605, 10.0], [201.059494, 54.0], [203.035904, 22.0], [217.050003, 143.0], [229.051407, 999.0], [230.053497, 43.0], [231.064804, 65.0], [261.076996, 927.0], [261.739685, 14.0], [262.083893, 72.0], [273.041595, 439.0], [274.041199, 35.0], [305.068207, 819.0], [306.070312, 46.0], [485.127686, 101.0], [486.140411, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 217.0565 Da; putative annotation: N/A; putative formula: C5H11N7O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347990", "EXTRACTSCAN": "26451", "SCANS": "26451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9600300000-d18f4a4aff09787c4549"}, "peaks": [[55.018799, 14.0], [56.6087, 13.0], [57.034401, 42.0], [59.012199, 17.0], [59.013802, 273.0], [67.018898, 12.0], [68.998299, 16.0], [70.986603, 12.0], [71.013901, 420.0], [71.016197, 17.0], [72.990898, 11.0], [72.993202, 312.0], [73.029602, 54.0], [75.008904, 560.0], [81.027, 14.0], [83.014, 33.0], [83.358902, 11.0], [85.026802, 24.0], [85.029701, 467.0], [87.008904, 134.0], [89.024597, 86.0], [95.014, 113.0], [99.009003, 225.0], [100.330803, 11.0], [101.024597, 78.0], [103.003899, 104.0], [111.008904, 12.0], [113.024597, 722.0], [115.003799, 80.0], [116.011703, 15.0], [116.928703, 552.0], [116.933502, 17.0], [117.019302, 73.0], [129.019699, 25.0], [131.035202, 43.0], [133.014496, 28.0], [157.014603, 21.0], [164.357498, 13.0], [175.025299, 85.0], [193.035706, 161.0], [221.181595, 11.0], [235.046997, 22.0], [304.133911, 17.0], [306.350098, 11.0], [322.179108, 18.0], [351.057709, 55.0], [360.68399, 11.0], [379.195496, 32.0], [388.199799, 71.0], [410.195496, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 368.0904 Da; putative annotation: N/A; putative formula: C21H20O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347991", "EXTRACTSCAN": "26452", "SCANS": "26452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-36d389a4154e089a7166"}, "peaks": [[59.012501, 213.0], [61.914902, 12.0], [67.314796, 13.0], [71.012497, 221.0], [73.028198, 28.0], [81.033096, 14.0], [83.3909, 12.0], [85.028397, 38.0], [87.0075, 39.0], [89.023102, 263.0], [91.059998, 12.0], [101.023201, 201.0], [108.020401, 95.0], [109.028297, 118.0], [113.023102, 124.0], [119.033699, 121.0], [125.023003, 91.0], [131.033798, 58.0], [137.023407, 999.0], [138.027206, 23.0], [143.034103, 58.0], [144.432098, 13.0], [145.324997, 16.0], [148.970398, 13.0], [161.044693, 72.0], [165.018402, 117.0], [167.032898, 19.0], [172.559204, 14.0], [175.598801, 14.0], [179.055405, 85.0], [221.066299, 87.0], [247.059692, 17.0], [263.080109, 18.0], [283.177887, 15.0], [304.174988, 15.0], [323.097992, 25.0], [369.098511, 60.0], [369.928406, 16.0], [385.092499, 81.0], [443.910492, 16.0], [506.445007, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 633.5691 Da; putative annotation: N/A; putative formula: C40H75NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "812.625000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:10844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347992", "EXTRACTSCAN": "26453", "SCANS": "26453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300300000-61e05c5f52561b09d711"}, "peaks": [[58.004601, 41.0], [59.012501, 999.0], [65.880798, 28.0], [71.012497, 660.0], [72.991798, 67.0], [79.253799, 33.0], [85.028099, 117.0], [89.022903, 401.0], [95.012703, 66.0], [101.023003, 345.0], [110.633904, 38.0], [113.023003, 176.0], [119.033401, 206.0], [143.033493, 48.0], [152.242996, 30.0], [161.044403, 37.0], [179.054703, 123.0], [214.757797, 31.0], [240.323502, 36.0], [307.300415, 136.0], [353.305389, 122.0], [406.230011, 37.0], [408.347687, 793.0], [414.359009, 38.0], [543.342102, 36.0], [630.931885, 39.0], [650.572815, 94.0], [812.624878, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 597.4977 Da; putative annotation: N/A; putative formula: C36H63N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "776.554000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:7339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347993", "EXTRACTSCAN": "26454", "SCANS": "26454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9200010500-2133e466cbbf2756570c"}, "peaks": [[57.4977, 29.0], [59.0126, 796.0], [69.438904, 175.0], [69.660103, 27.0], [71.012604, 401.0], [78.957901, 49.0], [81.169701, 27.0], [81.1744, 62.0], [85.027901, 62.0], [86.060097, 33.0], [89.023102, 225.0], [96.776398, 32.0], [96.781303, 36.0], [101.023102, 159.0], [113.023201, 115.0], [119.033699, 146.0], [179.055603, 99.0], [211.206299, 95.0], [225.198395, 29.0], [257.212006, 40.0], [295.960907, 36.0], [445.862396, 33.0], [550.485413, 240.0], [568.495728, 91.0], [730.547729, 999.0], [731.550476, 96.0], [757.25177, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 443.1581 Da; putative annotation: N/A; putative formula: C23H25NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "622.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_D9:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347994", "EXTRACTSCAN": "26455", "SCANS": "26455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-5910000000-80bcf177c0d7a2c3a3b3"}, "peaks": [[59.013199, 606.0], [71.013397, 336.0], [73.029099, 34.0], [83.013603, 38.0], [85.007797, 18.0], [85.029198, 76.0], [87.008598, 60.0], [89.0242, 630.0], [89.029602, 35.0], [95.013603, 36.0], [99.008499, 37.0], [101.0243, 353.0], [111.434898, 16.0], [113.024399, 240.0], [119.035004, 252.0], [131.034698, 25.0], [139.003601, 132.0], [143.034698, 25.0], [150.399399, 17.0], [153.019608, 169.0], [153.056702, 25.0], [154.014801, 34.0], [154.027206, 629.0], [161.046204, 21.0], [168.042892, 194.0], [169.050598, 999.0], [170.643097, 16.0], [179.056, 63.0], [179.533005, 18.0], [199.0401, 35.0], [201.055405, 72.0], [214.063599, 158.0], [216.078796, 76.0], [229.087997, 42.0], [231.067596, 31.0], [231.103897, 36.0], [232.073593, 74.0], [247.097595, 139.0], [254.958603, 19.0], [274.084412, 27.0], [289.109985, 30.0], [349.130188, 16.0], [369.097992, 27.0], [384.122406, 28.0], [394.126007, 19.0], [399.147705, 37.0], [409.152191, 94.0], [417.1586, 24.0], [478.095001, 18.0], [579.209473, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 546.34 Da; putative annotation: N/A; putative formula: C26H46N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:13377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347995", "EXTRACTSCAN": "26456", "SCANS": "26456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9651011000-eff73ca0487f3521fe40"}, "peaks": [[50.280399, 81.0], [52.832298, 79.0], [52.8843, 80.0], [53.331001, 86.0], [55.3964, 88.0], [59.013, 510.0], [61.2038, 86.0], [65.790398, 108.0], [71.0131, 469.0], [76.838898, 102.0], [86.892303, 117.0], [87.008202, 178.0], [89.023804, 751.0], [89.336601, 100.0], [99.872498, 101.0], [101.024101, 519.0], [104.432602, 115.0], [113.024101, 230.0], [119.034698, 118.0], [125.024696, 128.0], [131.782394, 109.0], [148.683502, 99.0], [148.691605, 96.0], [148.951004, 109.0], [161.045395, 135.0], [166.152603, 107.0], [171.239899, 96.0], [188.713394, 117.0], [194.880096, 95.0], [235.081894, 115.0], [266.055786, 107.0], [281.247986, 999.0], [282.252014, 274.0], [293.212402, 151.0], [397.13559, 371.0], [403.2146, 130.0], [422.805786, 111.0], [511.701599, 107.0], [526.898682, 124.0], [545.166626, 125.0], [655.568115, 107.0], [680.744385, 134.0], [689.590881, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 749.5444 Da; putative annotation: N/A; putative formula: C43H75NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "928.601000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_1_NEG_C18:scan:13662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347996", "EXTRACTSCAN": "26457", "SCANS": "26457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9520000000-bbc06729173fe12b7713"}, "peaks": [[50.109501, 144.0], [53.491402, 159.0], [54.931301, 162.0], [57.996601, 148.0], [59.0135, 903.0], [59.192402, 139.0], [65.992798, 138.0], [71.013397, 489.0], [89.024101, 999.0], [101.024002, 571.0], [106.3601, 168.0], [113.0243, 334.0], [119.035004, 300.0], [178.290894, 316.0], [179.055893, 196.0], [243.047501, 283.0], [249.113098, 159.0], [264.134186, 217.0], [280.265503, 257.0], [317.161407, 168.0], [358.312012, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305067 Ethylbeta-carboline (delta mass: 13.9753 Da; putative annotation: N/A; putative formula: H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060050:scan:1629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347997", "EXTRACTSCAN": "26458", "SCANS": "26458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-8f31ca7cc25ae0de305b"}, "peaks": [[124.1119, 44.0], [125.033798, 15.0], [136.845093, 13.0], [152.057602, 14.0], [164.242599, 18.0], [165.119202, 28.0], [167.041901, 11.0], [190.203506, 13.0], [193.178894, 30.0], [194.054001, 999.0], [195.082794, 75.0], [209.042099, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180352-03!(2S,3S,4S,5R,6S)-6-(2,4-dihydroxy-3,6-diphenylphenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid (delta mass: 36.1521 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060079:scan:6662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347998", "EXTRACTSCAN": "26459", "SCANS": "26459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0119500000-e7d53e590ae61156a4a9"}, "peaks": [[157.061401, 42.0], [175.017502, 90.0], [185.280502, 16.0], [197.091202, 11.0], [201.176804, 69.0], [202.370193, 13.0], [213.117798, 19.0], [215.1315, 16.0], [252.205994, 25.0], [257.096588, 12.0], [273.306091, 10.0], [277.254486, 21.0], [295.221008, 36.0], [302.233612, 13.0], [313.255493, 999.0], [314.291199, 204.0], [315.374908, 31.0], [327.009003, 17.0], [337.306396, 16.0], [353.348297, 35.0], [355.461792, 24.0], [402.190491, 42.0], [405.091492, 17.0], [406.577209, 21.0], [409.091797, 32.0], [410.336304, 10.0], [413.404114, 20.0], [427.287903, 133.0], [428.275391, 17.0], [429.377899, 16.0], [443.150787, 22.0], [445.329895, 146.0], [447.270111, 16.0], [453.11911, 55.0], [454.201904, 21.0], [455.256195, 14.0], [459.343811, 22.0], [471.32959, 200.0], [472.348694, 71.0], [473.32489, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 543.4649 Da; putative annotation: N/A; putative formula: C35H61NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "722.521000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:589_1mgmL_neg:scan:3129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017347999", "EXTRACTSCAN": "26460", "SCANS": "26460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9530100000-6ea34c1ac729efe9934f"}, "peaks": [[59.012798, 999.0], [67.249001, 89.0], [71.013, 515.0], [73.371803, 93.0], [89.023499, 633.0], [100.759598, 101.0], [101.023598, 447.0], [113.023499, 158.0], [113.132896, 92.0], [119.034302, 294.0], [144.112106, 104.0], [173.200806, 104.0], [176.6978, 112.0], [205.698196, 94.0], [207.386398, 104.0], [222.218704, 288.0], [294.210907, 102.0], [294.24469, 388.0], [385.777496, 102.0], [410.196411, 104.0], [431.294312, 115.0], [440.502502, 99.0], [542.459717, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 222.0742 Da; putative annotation: N/A; putative formula: C8H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348000", "EXTRACTSCAN": "26461", "SCANS": "26461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9231100000-221311f40af4558d5fb5"}, "peaks": [[61.7421, 27.0], [78.957901, 651.0], [87.0075, 36.0], [88.987, 51.0], [91.348099, 29.0], [96.968399, 999.0], [100.039398, 40.0], [104.208099, 30.0], [109.928398, 32.0], [113.023598, 44.0], [114.799202, 29.0], [117.394203, 30.0], [135.9991, 36.0], [138.979294, 65.0], [154.217102, 32.0], [154.662903, 28.0], [158.045197, 28.0], [168.989594, 34.0], [176.906998, 26.0], [199.001099, 89.0], [217.388504, 403.0], [232.892899, 32.0], [241.011993, 65.0], [259.0224, 185.0], [299.058807, 27.0], [301.033508, 51.0], [315.707489, 27.0], [359.060791, 39.0], [372.109894, 31.0], [380.858887, 32.0], [388.286591, 35.0], [421.074585, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 63.1951 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000poole_4_01_14270:scan:4626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348001", "EXTRACTSCAN": "26462", "SCANS": "26462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3910000000-e863466659a5a2e6596b"}, "peaks": [[29.7444, 13.0], [30.555799, 24.0], [30.610901, 13.0], [34.290901, 13.0], [38.838902, 13.0], [41.998798, 249.0], [42.1619, 28.0], [44.341999, 13.0], [49.646702, 12.0], [49.7915, 13.0], [56.110699, 13.0], [59.985199, 76.0], [69.254402, 15.0], [69.384804, 13.0], [69.532799, 24.0], [81.469902, 13.0], [95.958397, 63.0], [97.069901, 84.0], [106.987503, 116.0], [108.996201, 56.0], [135.096603, 24.0], [152.826294, 13.0], [153.090103, 76.0], [158.993393, 45.0], [159.236206, 13.0], [161.893997, 68.0], [169.064407, 45.0], [173.081406, 19.0], [177.946198, 63.0], [188.071701, 95.0], [195.046997, 55.0], [197.155396, 999.0], [197.193405, 51.0], [197.454102, 17.0], [197.565704, 13.0], [197.659805, 35.0], [198.158295, 84.0], [198.8629, 23.0], [198.968796, 21.0], [199.028793, 68.0], [199.622299, 20.0], [199.821304, 23.0], [206.848007, 13.0], [215.051605, 65.0], [222.954102, 88.0], [237.779694, 13.0], [240.074203, 59.0], [241.037506, 59.0], [241.067398, 65.0], [241.165695, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 238.2666 Da; putative annotation: N/A; putative formula: C17H34)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D112_NEG:scan:399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348002", "EXTRACTSCAN": "26463", "SCANS": "26463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4400900000-badfc787e0db46e7a17b"}, "peaks": [[52.320999, 10.0], [60.132702, 11.0], [68.782997, 12.0], [71.013, 31.0], [72.992302, 23.0], [73.028801, 16.0], [75.007797, 31.0], [85.0289, 204.0], [87.008102, 13.0], [95.013298, 64.0], [96.959396, 226.0], [98.023804, 20.0], [113.023697, 407.0], [113.525597, 11.0], [115.002502, 13.0], [121.738403, 11.0], [129.054993, 62.0], [133.012802, 15.0], [159.101303, 14.0], [170.307007, 12.0], [175.024002, 62.0], [193.158005, 17.0], [195.784302, 11.0], [204.053101, 12.0], [215.163895, 13.0], [237.148102, 70.0], [237.184799, 15.0], [248.336105, 12.0], [251.406296, 12.0], [305.636688, 12.0], [369.276794, 18.0], [395.312408, 20.0], [413.162201, 88.0], [413.197388, 999.0], [413.262207, 75.0], [413.289093, 73.0], [413.324188, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 270.0902 Da; putative annotation: N/A; putative formula: C17H18O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096863_n:scan:1019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348003", "EXTRACTSCAN": "26464", "SCANS": "26464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9411000000-1917ed70fb961931c63f"}, "peaks": [[58.004398, 37.0], [59.012402, 999.0], [71.012398, 946.0], [73.027901, 52.0], [82.919998, 33.0], [83.012299, 82.0], [85.028, 137.0], [85.999901, 29.0], [87.007301, 32.0], [89.022903, 614.0], [95.012299, 57.0], [99.001099, 29.0], [99.007301, 70.0], [101.023003, 529.0], [113.023102, 322.0], [115.038902, 38.0], [119.033699, 215.0], [121.028198, 169.0], [162.054306, 32.0], [189.016403, 35.0], [189.646393, 31.0], [197.045395, 37.0], [253.072006, 111.0], [257.118286, 42.0], [259.061096, 87.0], [272.106812, 87.0], [281.084808, 44.0], [287.098694, 37.0], [287.128815, 151.0], [297.074402, 29.0], [299.130798, 61.0], [311.09201, 35.0], [327.087799, 50.0], [342.110199, 69.0], [343.118591, 65.0], [357.134186, 192.0], [361.130188, 46.0], [366.731995, 33.0], [374.136292, 43.0], [375.143707, 47.0], [389.162689, 34.0], [399.143494, 45.0], [403.179291, 32.0], [407.173889, 52.0], [411.167389, 31.0], [451.430695, 31.0], [493.206787, 47.0], [537.199707, 48.0], [610.12207, 31.0], [613.207886, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 455.3265 Da; putative annotation: N/A; putative formula: C26H41N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.383000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097055_n:scan:1970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348004", "EXTRACTSCAN": "26465", "SCANS": "26465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9540310000-8bb99dd979ce755c7d1d"}, "peaks": [[57.933601, 103.0], [59.012501, 999.0], [71.012497, 589.0], [89.023102, 655.0], [97.524803, 118.0], [101.022903, 436.0], [113.023102, 320.0], [117.923302, 107.0], [119.033798, 472.0], [121.643402, 104.0], [179.055099, 133.0], [205.216202, 113.0], [213.575104, 117.0], [218.397598, 109.0], [226.703293, 111.0], [232.633301, 117.0], [257.239014, 127.0], [270.247192, 146.0], [278.561096, 112.0], [278.595001, 141.0], [286.745514, 123.0], [311.169098, 136.0], [351.591309, 127.0], [408.314087, 287.0], [449.344299, 133.0], [469.542786, 136.0], [482.294708, 148.0], [487.267212, 143.0], [492.538605, 148.0], [580.094482, 161.0], [588.378174, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Azelaic acid (delta mass: 170.095 Da; putative annotation: Azelaic acid; putative formula: C9H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:32:scan:4818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348005", "EXTRACTSCAN": "26466", "SCANS": "26466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0901000000-f6ed3cf633b0eb5f678f"}, "peaks": [[72.993401, 30.0], [97.066704, 95.0], [113.098701, 29.0], [115.077698, 48.0], [123.082703, 68.0], [125.097801, 999.0], [137.097397, 10.0], [141.091995, 12.0], [155.107193, 84.0], [169.085495, 49.0], [171.101501, 11.0], [185.116394, 17.0], [187.095993, 79.0], [197.117798, 31.0], [199.095398, 10.0], [232.983505, 10.0], [311.222992, 18.0], [313.202301, 117.0], [316.984497, 12.0], [357.192688, 40.0], [357.230103, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 650.6044 Da; putative annotation: N/A; putative formula: C42H82O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.661000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348006", "EXTRACTSCAN": "26467", "SCANS": "26467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9500000000-1415ad50469eb19bb5fa"}, "peaks": [[59.012699, 969.0], [60.015999, 38.0], [71.012802, 614.0], [72.016197, 34.0], [73.028397, 19.0], [80.0187, 16.0], [81.077797, 15.0], [82.037804, 18.0], [84.0327, 14.0], [85.028503, 17.0], [87.0075, 19.0], [89.023499, 999.0], [90.026901, 86.0], [101.023598, 734.0], [101.029999, 33.0], [102.027, 43.0], [105.330101, 20.0], [109.654297, 16.0], [111.819801, 16.0], [113.023697, 293.0], [114.0271, 37.0], [119.034302, 308.0], [120.037598, 25.0], [131.034302, 31.0], [142.391693, 17.0], [143.034698, 75.0], [149.0448, 33.0], [161.045593, 91.0], [161.837601, 17.0], [179.056107, 25.0], [249.960602, 20.0], [249.983307, 18.0], [410.660187, 18.0], [540.824707, 18.0], [621.601624, 91.0], [629.751892, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 686.2945 Da; putative annotation: N/A; putative formula: C29H46N6O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:8775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348007", "EXTRACTSCAN": "26468", "SCANS": "26468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-8932000000-864d5ab7743e003ee19d"}, "peaks": [[54.834599, 63.0], [56.9944, 70.0], [59.013302, 458.0], [61.2369, 76.0], [71.013397, 463.0], [71.081497, 67.0], [80.331902, 74.0], [83.050003, 365.0], [87.058701, 70.0], [89.0242, 999.0], [91.912003, 166.0], [91.914902, 178.0], [101.0243, 410.0], [106.725197, 72.0], [113.024399, 356.0], [119.034798, 267.0], [121.029503, 271.0], [135.019806, 87.0], [135.117798, 123.0], [152.989807, 80.0], [179.055801, 89.0], [179.107605, 826.0], [180.110703, 76.0], [189.092102, 664.0], [190.095306, 98.0], [223.097504, 985.0], [224.100693, 127.0], [298.155304, 84.0], [298.688995, 85.0], [311.129089, 565.0], [312.131195, 133.0], [344.974213, 88.0], [358.960388, 80.0], [423.054901, 91.0], [561.465515, 98.0], [674.114929, 90.0], [723.831421, 92.0], [800.363525, 89.0], [863.46759, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (delta mass: 58.9421 Da; putative annotation: N/A; putative formula: C12H18N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_3-neg:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348008", "EXTRACTSCAN": "26469", "SCANS": "26469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-b25670ffdabc0712876b"}, "peaks": [[163.092804, 11.0], [174.997604, 23.0], [175.990906, 12.0], [177.021896, 153.0], [178.123001, 11.0], [190.996902, 94.0], [191.965302, 999.0], [192.940399, 66.0], [195.156204, 10.0], [203.953506, 21.0], [212.987595, 11.0], [213.858505, 17.0], [214.601395, 11.0], [216.049103, 11.0], [216.967407, 65.0], [218.009003, 24.0], [218.894302, 91.0], [235.114105, 23.0], [236.070297, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 712.4407 Da; putative annotation: N/A; putative formula: C39H68O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348009", "EXTRACTSCAN": "26470", "SCANS": "26470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nbi-4900001200-4b942c598fdfbeea6a01"}, "peaks": [[69.0336, 11.0], [71.012901, 553.0], [73.028603, 169.0], [75.007896, 11.0], [81.033897, 17.0], [83.0131, 68.0], [85.028702, 289.0], [86.0, 18.0], [87.007896, 102.0], [89.023598, 376.0], [95.0131, 57.0], [97.028801, 45.0], [99.007896, 66.0], [101.023598, 568.0], [103.0392, 75.0], [111.008003, 39.0], [112.015701, 21.0], [113.023598, 538.0], [115.039398, 31.0], [115.075699, 999.0], [119.034302, 172.0], [124.0158, 75.0], [125.023697, 91.0], [127.039299, 71.0], [129.018799, 39.0], [129.0914, 40.0], [131.034302, 25.0], [141.0186, 35.0], [142.026596, 30.0], [143.034302, 158.0], [145.050003, 21.0], [159.029099, 47.0], [161.044998, 168.0], [163.060394, 50.0], [179.055801, 24.0], [205.072601, 12.0], [217.697006, 21.0], [247.082993, 25.0], [252.381805, 11.0], [303.50119, 16.0], [449.29129, 28.0], [467.301086, 143.0], [509.319092, 11.0], [593.333679, 11.0], [611.344482, 236.0], [613.360474, 25.0], [629.35498, 257.0], [757.40332, 507.0], [775.414185, 309.0], [873.486511, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 458.1215 Da; putative annotation: N/A; putative formula: C28H20N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348010", "EXTRACTSCAN": "26471", "SCANS": "26471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070j-9431000000-0d308e91bc02dab6531a"}, "peaks": [[59.012402, 533.0], [69.032997, 30.0], [71.012398, 631.0], [73.028, 69.0], [75.007401, 18.0], [81.032997, 26.0], [83.012299, 29.0], [83.434601, 12.0], [85.028198, 70.0], [85.327904, 13.0], [87.007599, 16.0], [89.023003, 999.0], [97.028297, 87.0], [99.007401, 184.0], [99.043999, 22.0], [101.023003, 166.0], [111.007896, 30.0], [113.023003, 80.0], [115.038696, 64.0], [121.6661, 15.0], [125.023201, 505.0], [125.032501, 30.0], [131.033707, 124.0], [140.037796, 13.0], [143.033798, 46.0], [149.044403, 109.0], [153.715607, 15.0], [161.044998, 25.0], [191.055405, 82.0], [215.055298, 16.0], [231.713394, 14.0], [233.066299, 326.0], [283.024689, 43.0], [293.088013, 155.0], [298.048096, 539.0], [298.081696, 33.0], [302.382111, 16.0], [313.071899, 543.0], [326.819397, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 512.2621 Da; putative annotation: N/A; putative formula: C26H40O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348011", "EXTRACTSCAN": "26472", "SCANS": "26472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-5900000000-5421a2844f3615a9dd81"}, "peaks": [[55.017502, 11.0], [57.033199, 37.0], [59.012501, 179.0], [71.012398, 110.0], [72.991798, 25.0], [73.028, 12.0], [75.007202, 69.0], [85.028, 416.0], [87.007301, 48.0], [89.022903, 44.0], [95.012299, 119.0], [99.007202, 113.0], [103.002197, 52.0], [113.022903, 536.0], [115.001999, 29.0], [117.017899, 54.0], [129.018005, 28.0], [157.012802, 11.0], [167.106705, 999.0], [175.024002, 106.0], [193.035004, 11.0], [343.139496, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 568.5268 Da; putative annotation: N/A; putative formula: C36H74P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.583000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_PLANK_NEG:scan:7280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348012", "EXTRACTSCAN": "26473", "SCANS": "26473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9674000000-632c64429584ec69a42d"}, "peaks": [[53.8405, 55.0], [59.013802, 999.0], [71.013702, 541.0], [89.024399, 690.0], [101.024399, 486.0], [112.986198, 62.0], [113.024399, 234.0], [119.035202, 420.0], [128.766495, 59.0], [134.895004, 61.0], [144.923203, 76.0], [152.995804, 69.0], [179.055695, 127.0], [227.201508, 119.0], [253.2173, 585.0], [253.253296, 220.0], [254.220596, 413.0], [254.2565, 148.0], [255.225494, 116.0], [271.247498, 59.0], [281.248413, 86.0], [282.25, 68.0], [299.256897, 107.0], [331.117188, 61.0], [354.300995, 559.0], [355.304413, 479.0], [585.52887, 94.0], [679.461121, 73.0], [747.573608, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 457.3398 Da; putative annotation: N/A; putative formula: C25H47NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "636.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:13122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348013", "EXTRACTSCAN": "26474", "SCANS": "26474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9600010000-015a2e8ee273fc7466c3"}, "peaks": [[59.0117, 37.0], [59.013199, 768.0], [65.770401, 26.0], [65.963997, 24.0], [71.011299, 32.0], [71.013298, 541.0], [73.729698, 25.0], [75.652, 28.0], [85.029099, 62.0], [87.0084, 26.0], [89.024101, 999.0], [90.027397, 31.0], [91.527, 25.0], [91.914299, 43.0], [98.050797, 27.0], [101.0242, 599.0], [101.662598, 27.0], [103.1633, 28.0], [108.081703, 48.0], [108.972099, 28.0], [113.024399, 367.0], [119.034897, 425.0], [119.038902, 35.0], [120.038597, 26.0], [121.029602, 62.0], [129.143906, 28.0], [130.187393, 25.0], [131.034805, 58.0], [138.0923, 46.0], [143.034897, 45.0], [160.277298, 31.0], [161.045898, 27.0], [166.087006, 33.0], [178.532501, 28.0], [179.055893, 54.0], [192.348099, 29.0], [193.913803, 25.0], [225.222397, 118.0], [266.254303, 27.0], [271.227905, 49.0], [296.258392, 32.0], [356.992615, 30.0], [392.317596, 50.0], [410.327087, 112.0], [411.330292, 38.0], [420.259705, 30.0], [428.338013, 51.0], [521.59198, 31.0], [590.390381, 193.0], [591.392212, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381214-01_C21H30O12_beta-D-Glucopyranoside, 2-hydroxy-4-(2-propen-1-yl)phenyl 6-O-beta-D-glucopyranosyl- (delta mass: 474.1737 Da; putative annotation: N/A; putative formula: C21H30O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "947.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_RA12_01_8262:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348014", "EXTRACTSCAN": "26475", "SCANS": "26475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900100000-f57e923fa3ea024b77a9"}, "peaks": [[149.060699, 999.0], [150.063904, 28.0], [161.045807, 10.0], [179.056702, 15.0], [221.066696, 11.0], [323.100403, 43.0], [473.167389, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 61.3411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000789:scan:3153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348015", "EXTRACTSCAN": "26476", "SCANS": "26476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2509000000-bd8675215b9754bc397e"}, "peaks": [[59.012501, 98.0], [60.015701, 13.0], [71.012398, 46.0], [72.015701, 13.0], [87.007401, 13.0], [89.022903, 161.0], [90.026299, 39.0], [101.023003, 41.0], [102.026398, 15.0], [113.0233, 37.0], [114.026604, 20.0], [119.033501, 78.0], [120.037003, 36.0], [131.0336, 15.0], [143.034103, 29.0], [144.037201, 17.0], [161.044907, 44.0], [162.047806, 34.0], [179.055695, 192.0], [180.058701, 153.0], [281.247711, 16.0], [341.108185, 176.0], [342.111389, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309357 Coumaroyl Hexoside (isomer of 691, 692) (delta mass: 46.0025 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC5_neg:scan:2636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348016", "EXTRACTSCAN": "26477", "SCANS": "26477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0900000000-e781ed3b4afce9d73dfb"}, "peaks": [[93.0345, 50.0], [101.041397, 12.0], [119.030502, 13.0], [119.050301, 635.0], [120.052803, 61.0], [147.045395, 100.0], [163.040497, 999.0], [164.043503, 102.0], [165.055099, 41.0], [180.006699, 17.0], [325.093201, 75.0], [326.100098, 29.0], [327.107697, 43.0], [371.267303, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 702.2516 Da; putative annotation: N/A; putative formula: C27H46N2O17S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1043.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348017", "EXTRACTSCAN": "26478", "SCANS": "26478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ko-4901000000-0a7b4583b1f7ecf84ce1"}, "peaks": [[59.012402, 312.0], [69.032898, 73.0], [70.785202, 15.0], [71.012299, 180.0], [72.991402, 20.0], [73.027901, 34.0], [79.6315, 15.0], [84.242599, 20.0], [85.027802, 26.0], [85.718803, 17.0], [87.007202, 158.0], [89.022903, 350.0], [95.048698, 181.0], [96.051697, 25.0], [97.028297, 25.0], [99.080002, 74.0], [100.858398, 15.0], [101.022903, 228.0], [101.275497, 16.0], [113.023201, 83.0], [113.095802, 22.0], [119.0336, 171.0], [121.064598, 137.0], [125.0233, 117.0], [125.095802, 399.0], [131.033798, 66.0], [136.015503, 18.0], [137.022797, 17.0], [143.0336, 41.0], [143.106506, 999.0], [147.080002, 46.0], [161.044403, 106.0], [163.313202, 22.0], [169.086105, 126.0], [179.054993, 121.0], [187.096695, 471.0], [191.070496, 24.0], [219.065994, 64.0], [221.065704, 94.0], [295.855499, 20.0], [323.099304, 82.0], [339.087708, 21.0], [340.098999, 26.0], [341.342407, 20.0], [369.098114, 513.0], [369.144104, 30.0], [485.14621, 31.0], [519.660889, 19.0], [789.251404, 20.0], [913.516418, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 8.0216 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048161TP60_3Philic_P3b6_01_14264:scan:2780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348018", "EXTRACTSCAN": "26479", "SCANS": "26479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-4900000000-97f8a5ba3efcb35c0b5f"}, "peaks": [[17.6623, 17.0], [41.3008, 30.0], [41.9981, 111.0], [44.997799, 42.0], [50.0023, 84.0], [55.018501, 78.0], [59.013802, 53.0], [60.856098, 22.0], [65.998497, 38.0], [72.991997, 90.0], [78.028702, 80.0], [78.986298, 143.0], [79.424103, 29.0], [79.958702, 46.0], [82.9617, 77.0], [87.008698, 57.0], [92.051102, 88.0], [92.302902, 17.0], [93.054703, 37.0], [101.93, 59.0], [126.009903, 585.0], [126.174103, 14.0], [126.237099, 18.0], [134.044006, 25.0], [134.061295, 999.0], [134.207199, 15.0], [134.277405, 14.0], [134.320496, 14.0], [134.368896, 16.0], [134.458298, 16.0], [134.572601, 14.0], [134.865906, 15.0], [135.063507, 64.0], [135.429092, 20.0], [137.039597, 48.0], [138.134293, 14.0], [140.012207, 36.0], [140.932007, 40.0], [152.014297, 50.0], [153.021896, 89.0], [159.8927, 52.0], [177.0448, 48.0], [177.340607, 14.0], [177.408798, 23.0], [177.7379, 23.0], [177.780807, 13.0], [177.901901, 57.0], [178.057602, 63.0], [178.260498, 32.0], [178.3367, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 699.5925 Da; putative annotation: N/A; putative formula: C44H73N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "878.649000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E11_Hand_swab_pre_Bell_pepper:scan:4199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348019", "EXTRACTSCAN": "26480", "SCANS": "26480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9501200000-85da68658aeaf759441e"}, "peaks": [[50.577202, 19.0], [59.010201, 29.0], [59.013302, 999.0], [61.587601, 21.0], [63.775101, 23.0], [65.666397, 21.0], [71.013199, 626.0], [72.9925, 27.0], [73.028603, 23.0], [78.938599, 22.0], [80.599602, 22.0], [83.013496, 25.0], [85.029602, 81.0], [86.980598, 24.0], [87.008301, 31.0], [89.024399, 857.0], [93.7808, 23.0], [100.960899, 88.0], [101.024498, 617.0], [113.025002, 317.0], [119.034897, 383.0], [125.400398, 26.0], [131.035202, 35.0], [143.035202, 107.0], [161.025208, 34.0], [161.046494, 37.0], [179.057602, 173.0], [217.1539, 25.0], [219.029694, 33.0], [335.942596, 25.0], [337.347504, 257.0], [356.818695, 29.0], [362.309204, 24.0], [365.343292, 31.0], [383.350403, 81.0], [384.585114, 27.0], [408.384888, 29.0], [438.399506, 652.0], [680.622681, 29.0], [842.690186, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 42.9422 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_Ctrl_F5_2:scan:4896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348020", "EXTRACTSCAN": "26481", "SCANS": "26481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-2e0271ae516876a5819d"}, "peaks": [[75.007401, 295.0], [89.023003, 45.0], [90.784302, 47.0], [103.891197, 48.0], [104.138298, 50.0], [105.017998, 68.0], [108.0541, 44.0], [113.768303, 48.0], [118.544197, 46.0], [121.800598, 41.0], [135.023499, 62.0], [135.028793, 999.0], [136.031799, 54.0], [145.812698, 43.0], [157.903503, 51.0], [164.070908, 63.0], [172.397003, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DAMP (delta mass: 513.1284 Da; putative annotation: N/A; putative formula: C26H19N5O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Nov_m15:scan:893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348021", "EXTRACTSCAN": "26482", "SCANS": "26482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9401000000-8f01040b92682048b105"}, "peaks": [[69.674698, 23.0], [69.678802, 43.0], [78.954803, 999.0], [96.9589, 29.0], [96.968697, 177.0], [110.034897, 42.0], [125.034698, 106.0], [127.050102, 11.0], [128.034607, 13.0], [134.046494, 182.0], [145.097305, 13.0], [158.924698, 15.0], [176.994797, 69.0], [195.005997, 169.0], [256.961487, 14.0], [306.050201, 35.0], [321.05011, 13.0], [330.061096, 135.0], [601.092224, 11.0], [619.105896, 12.0], [717.153625, 15.0], [843.188477, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 336.1942 Da; putative annotation: (E)-3-(4-Acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid; putative formula: C19H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:3384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348022", "EXTRACTSCAN": "26483", "SCANS": "26483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-9830000000-0f8a81c2a6ed15a7af92"}, "peaks": [[57.0336, 422.0], [59.009399, 33.0], [59.012798, 999.0], [67.054298, 38.0], [69.033501, 68.0], [71.012802, 327.0], [73.028397, 63.0], [81.0336, 68.0], [83.012703, 28.0], [83.049202, 573.0], [85.028198, 71.0], [87.007599, 47.0], [89.023399, 366.0], [93.033401, 27.0], [93.069702, 44.0], [95.049103, 192.0], [97.064796, 58.0], [101.0233, 402.0], [107.085701, 41.0], [109.064796, 105.0], [111.043999, 46.0], [111.080803, 28.0], [113.023598, 177.0], [119.034302, 107.0], [119.085503, 96.0], [121.065002, 46.0], [121.101402, 258.0], [123.080399, 37.0], [129.054794, 107.0], [133.101501, 270.0], [137.0961, 50.0], [141.055099, 32.0], [143.033798, 27.0], [147.117096, 62.0], [161.044693, 147.0], [161.0961, 44.0], [163.096405, 33.0], [163.112106, 987.0], [176.1194, 36.0], [179.055603, 42.0], [189.127701, 50.0], [199.149307, 56.0], [201.164505, 198.0], [217.159698, 345.0], [219.512604, 75.0], [243.138901, 58.0], [245.154404, 142.0], [253.092896, 347.0], [261.149414, 294.0], [279.159607, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carprofen (delta mass: 263.3366 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:14477", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348023", "EXTRACTSCAN": "26484", "SCANS": "26484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4241900000-d839b3a5132cbce2f5fc"}, "peaks": [[51.948799, 141.0], [54.091702, 154.0], [54.9076, 128.0], [60.4356, 142.0], [64.555702, 150.0], [65.8619, 156.0], [94.980301, 365.0], [101.241997, 161.0], [112.370903, 141.0], [119.479797, 173.0], [121.632599, 154.0], [145.8797, 158.0], [201.236603, 190.0], [201.832199, 174.0], [237.977905, 155.0], [245.761597, 173.0], [267.978485, 173.0], [280.341797, 187.0], [284.932312, 187.0], [303.319885, 241.0], [342.061615, 190.0], [420.905609, 171.0], [430.766815, 171.0], [445.682007, 186.0], [446.234711, 171.0], [446.395508, 163.0], [447.474792, 157.0], [489.379608, 505.0], [490.38031, 253.0], [491.375305, 999.0], [502.049286, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 491.4722 Da; putative annotation: N/A; putative formula: C32H61NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.528000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348024", "EXTRACTSCAN": "26485", "SCANS": "26485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9400000000-fb5f5974050ea4cd93b6"}, "peaks": [[59.014, 999.0], [62.748699, 16.0], [70.210999, 16.0], [71.014, 436.0], [71.016296, 31.0], [73.0298, 38.0], [79.957603, 547.0], [80.965401, 69.0], [83.014198, 33.0], [85.0298, 34.0], [89.024597, 618.0], [100.933899, 95.0], [101.024696, 417.0], [113.024803, 230.0], [119.035301, 230.0], [127.001701, 47.0], [130.944702, 76.0], [131.035706, 22.0], [141.017395, 117.0], [143.0354, 46.0], [161.046204, 53.0], [165.131699, 17.0], [179.056595, 131.0], [204.695297, 18.0], [212.609695, 16.0], [223.021301, 20.0], [223.207703, 21.0], [237.142899, 16.0], [241.216995, 19.0], [266.250092, 85.0], [282.244598, 23.0], [462.469391, 22.0], [478.463196, 23.0], [510.490204, 203.0], [636.476074, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 699.656 Da; putative annotation: N/A; putative formula: C32H77N17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "878.712000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:31026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348025", "EXTRACTSCAN": "26486", "SCANS": "26486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zir-7900002020-086e2e680923d2335138"}, "peaks": [[55.5154, 62.0], [59.014, 931.0], [61.9487, 55.0], [67.202797, 65.0], [70.8172, 57.0], [71.014, 334.0], [76.821999, 61.0], [83.014099, 82.0], [83.297897, 64.0], [86.061401, 118.0], [89.024696, 367.0], [99.009003, 437.0], [100.016899, 999.0], [100.385803, 62.0], [101.024696, 344.0], [110.190498, 56.0], [113.024696, 75.0], [115.275101, 62.0], [119.0354, 158.0], [125.061203, 97.0], [127.077003, 85.0], [141.017197, 319.0], [151.077103, 248.0], [157.087006, 96.0], [163.349792, 58.0], [165.126297, 59.0], [169.087494, 250.0], [178.048996, 268.0], [179.056396, 62.0], [189.546494, 59.0], [223.762405, 61.0], [224.645203, 60.0], [265.255188, 107.0], [267.269287, 64.0], [630.584717, 956.0], [810.647827, 180.0], [827.549805, 70.0], [878.615417, 94.0], [878.712524, 736.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 454.1545 Da; putative annotation: N/A; putative formula: C25H27O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_F7_103:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348026", "EXTRACTSCAN": "26487", "SCANS": "26487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9810400000-dea306c7516f6fe1c718"}, "peaks": [[52.7981, 30.0], [57.033699, 36.0], [59.012901, 355.0], [60.275501, 27.0], [60.564899, 32.0], [61.921902, 26.0], [65.763603, 30.0], [67.182404, 29.0], [71.0131, 273.0], [71.0242, 46.0], [72.521301, 31.0], [73.028702, 45.0], [80.296501, 30.0], [84.752197, 33.0], [85.028801, 53.0], [87.480301, 36.0], [89.024002, 378.0], [95.013298, 30.0], [96.650902, 30.0], [97.003899, 296.0], [101.024101, 225.0], [113.0243, 185.0], [114.030701, 166.0], [119.035004, 108.0], [126.952904, 37.0], [131.035797, 42.0], [133.050507, 39.0], [143.034805, 83.0], [151.061295, 61.0], [157.036407, 530.0], [161.045807, 62.0], [179.055603, 143.0], [182.649506, 32.0], [193.756699, 32.0], [202.611603, 31.0], [203.992599, 39.0], [221.066696, 82.0], [222.025208, 75.0], [313.114288, 97.0], [337.062714, 80.0], [475.166595, 999.0], [625.108215, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Val (delta mass: 71.9851 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348027", "EXTRACTSCAN": "26488", "SCANS": "26488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1910000000-b433388a347b8b9ef62e"}, "peaks": [[55.3339, 13.0], [56.5144, 15.0], [57.4436, 14.0], [73.039497, 87.0], [74.023499, 95.0], [75.058197, 15.0], [78.957603, 69.0], [84.007599, 26.0], [87.054901, 24.0], [88.039101, 52.0], [91.797501, 24.0], [91.803101, 34.0], [96.044296, 20.0], [96.289597, 16.0], [100.002602, 17.0], [100.0392, 21.0], [100.485199, 14.0], [102.9842, 15.0], [114.018204, 24.0], [116.070602, 635.0], [116.078796, 31.0], [128.033707, 25.0], [129.102295, 637.0], [130.896103, 27.0], [132.044296, 25.0], [157.097702, 24.0], [157.123596, 14.0], [158.891495, 35.0], [168.027496, 16.0], [169.097198, 20.0], [170.881393, 20.0], [170.8927, 197.0], [172.889404, 107.0], [173.0923, 999.0], [183.077301, 32.0], [188.902695, 19.0], [199.998993, 32.0], [200.139404, 21.0], [201.087799, 68.0], [217.119095, 82.0], [228.851898, 36.0], [230.849503, 84.0], [244.130005, 24.0], [252.944199, 19.0], [253.082199, 23.0], [254.086304, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Grevillic acid (delta mass: 43.9888 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348028", "EXTRACTSCAN": "26489", "SCANS": "26489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-4da50b517fc336e56d2f"}, "peaks": [[107.048798, 10.0], [134.036102, 26.0], [135.043793, 999.0], [136.047104, 40.0], [179.033905, 84.0], [223.024094, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of S-ADENOSYLHOMOCYSTEINE (delta mass: 38.9757 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_E:scan:2321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348029", "EXTRACTSCAN": "26490", "SCANS": "26490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-c225a70f923370593019"}, "peaks": [[59.012299, 14.0], [71.012299, 21.0], [71.695297, 18.0], [74.989403, 19.0], [86.989502, 36.0], [99.9244, 17.0], [115.919296, 37.0], [116.9272, 49.0], [134.046097, 999.0], [135.0504, 102.0], [171.952393, 22.0], [176.037704, 28.0], [188.037796, 47.0], [248.059692, 24.0], [285.984497, 21.0], [383.114899, 76.0], [384.116913, 31.0], [385.112396, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 287.0287 Da; putative annotation: N/A; putative formula: C11H13NO4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:3731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348030", "EXTRACTSCAN": "26491", "SCANS": "26491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btc-2509000000-30d375c34aa350e55059"}, "peaks": [[71.013901, 18.0], [75.008698, 37.0], [85.0299, 175.0], [86.417603, 11.0], [87.008698, 29.0], [95.014397, 102.0], [97.040802, 33.0], [99.009201, 72.0], [103.0037, 27.0], [110.036301, 14.0], [113.025002, 504.0], [115.003799, 13.0], [117.019501, 36.0], [122.036301, 11.0], [126.031502, 46.0], [129.019699, 30.0], [175.025803, 118.0], [182.058304, 123.0], [358.091492, 999.0], [394.06839, 604.0], [462.057312, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 76.06 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002509:Neg_2243_1_TP1_1_R3:scan:4045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348031", "EXTRACTSCAN": "26492", "SCANS": "26492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-d8357ca618286b642fa6"}, "peaks": [[57.428299, 20.0], [72.992203, 49.0], [74.023697, 56.0], [86.023598, 215.0], [86.0429, 23.0], [96.007797, 42.0], [100.002899, 84.0], [108.989601, 25.0], [112.039597, 37.0], [114.011398, 17.0], [114.0186, 999.0], [118.049797, 95.0], [130.013596, 306.0], [131.0896, 38.0], [133.013306, 35.0], [140.033493, 34.0], [148.040298, 26.0], [158.008408, 113.0], [158.044693, 70.0], [166.993607, 25.0], [172.023697, 25.0], [189.384598, 22.0], [190.035095, 46.0], [193.9897, 24.0], [194.345901, 27.0], [194.987305, 49.0], [214.992996, 73.0], [233.153595, 51.0], [234.059906, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 258.147 Da; putative annotation: N/A; putative formula: C13H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348032", "EXTRACTSCAN": "26493", "SCANS": "26493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-2900000000-d89c3e0efbea72249c27"}, "peaks": [[73.028099, 31.0], [80.049202, 11.0], [81.033096, 73.0], [82.028397, 371.0], [83.048897, 29.0], [84.007599, 12.0], [84.044098, 40.0], [85.028099, 57.0], [87.043701, 19.0], [92.049103, 45.0], [94.028397, 106.0], [95.012398, 13.0], [98.059799, 16.0], [107.036201, 38.0], [108.044098, 848.0], [109.028198, 22.0], [110.0233, 37.0], [110.059799, 42.0], [111.043999, 18.0], [112.039001, 244.0], [123.080299, 17.0], [124.039001, 69.0], [126.054604, 53.0], [129.054199, 15.0], [136.039093, 999.0], [139.111099, 14.0], [153.127304, 33.0], [165.127396, 10.0], [177.127502, 13.0], [181.122894, 13.0], [183.138397, 23.0], [195.137695, 16.0], [197.117493, 144.0], [198.039902, 159.0], [227.128296, 35.0], [239.128799, 17.0], [257.114685, 11.0], [257.139099, 188.0], [368.214294, 13.0], [413.21521, 31.0], [456.269409, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 552.4688 Da; putative annotation: N/A; putative formula: C33H64N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_B_Nov_m35:scan:1667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348033", "EXTRACTSCAN": "26494", "SCANS": "26494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7i-7392000000-41a9e8bac547be081158"}, "peaks": [[59.008701, 689.0], [69.802498, 51.0], [71.0084, 413.0], [72.987999, 30.0], [78.954803, 621.0], [85.026199, 70.0], [87.005898, 31.0], [89.021599, 335.0], [95.012398, 28.0], [96.968697, 29.0], [99.924896, 14.0], [101.023499, 232.0], [113.023399, 135.0], [119.034103, 142.0], [131.034103, 16.0], [140.011002, 43.0], [143.034103, 43.0], [152.995102, 194.0], [161.044296, 28.0], [171.005203, 16.0], [179.055893, 73.0], [225.222305, 163.0], [227.201294, 26.0], [253.217407, 111.0], [254.219604, 14.0], [255.232803, 999.0], [256.236206, 151.0], [271.227386, 65.0], [279.232513, 16.0], [281.248596, 741.0], [282.251801, 279.0], [283.264008, 104.0], [293.211395, 16.0], [295.22641, 15.0], [301.217102, 16.0], [303.233002, 45.0], [309.279999, 151.0], [310.283691, 63.0], [311.294586, 47.0], [325.184998, 27.0], [326.232697, 14.0], [326.270111, 369.0], [327.231598, 36.0], [327.272491, 50.0], [401.246094, 24.0], [552.501282, 15.0], [570.508728, 39.0], [729.562622, 44.0], [730.585327, 65.0], [731.518372, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-Oxobenzo[cd]indol-1(2H)-yl)acetic acid (delta mass: 324.1317 Da; putative annotation: N/A; putative formula: C15H20N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_0_tech2-neg:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348034", "EXTRACTSCAN": "26495", "SCANS": "26495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0001090000-44a657fea431e28db735"}, "peaks": [[280.124207, 18.0], [321.120697, 22.0], [322.172699, 13.0], [323.125092, 56.0], [324.162689, 19.0], [349.083496, 120.0], [350.089813, 97.0], [351.119995, 16.0], [478.19809, 56.0], [479.227905, 30.0], [504.180695, 160.0], [505.197601, 173.0], [506.199188, 999.0], [507.22879, 107.0], [521.277893, 10.0], [527.851624, 10.0], [531.44928, 19.0], [532.487427, 22.0], [549.417419, 296.0], [550.315125, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Migrastatin (delta mass: 78.032 Da; putative annotation: N/A; putative formula: C3H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:1937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348035", "EXTRACTSCAN": "26496", "SCANS": "26496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5390100000-fd0dc1fc2e27da9358e4"}, "peaks": [[58.028301, 183.0], [59.967098, 73.0], [61.987, 82.0], [71.6521, 64.0], [76.113503, 72.0], [79.788902, 57.0], [81.287697, 88.0], [85.028198, 206.0], [97.064697, 111.0], [121.064598, 123.0], [158.977402, 90.0], [176.315002, 97.0], [180.066101, 202.0], [194.627197, 74.0], [210.113403, 334.0], [231.138397, 100.0], [255.702896, 76.0], [278.962006, 80.0], [290.1763, 999.0], [302.954895, 87.0], [327.614288, 84.0], [406.150604, 78.0], [488.265594, 132.0], [520.29248, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 70.0051 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348036", "EXTRACTSCAN": "26497", "SCANS": "26497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0900-5980000000-d6492f2f24e9d3e480ae"}, "peaks": [[57.0331, 24.0], [59.012501, 171.0], [63.9254, 11.0], [67.0177, 12.0], [69.033096, 25.0], [71.012497, 103.0], [71.072899, 11.0], [72.991898, 23.0], [73.028099, 16.0], [75.007202, 92.0], [79.237198, 10.0], [85.028099, 221.0], [85.469704, 12.0], [87.007401, 74.0], [89.023003, 25.0], [89.222298, 10.0], [95.012398, 63.0], [96.958702, 45.0], [97.028099, 58.0], [99.007103, 89.0], [109.028397, 16.0], [113.023003, 153.0], [115.002502, 38.0], [117.018204, 29.0], [135.0439, 48.0], [145.028305, 39.0], [146.036499, 27.0], [159.044205, 93.0], [161.022903, 36.0], [162.031403, 27.0], [163.039001, 999.0], [169.065094, 18.0], [171.044296, 20.0], [172.052002, 84.0], [175.024307, 29.0], [186.067703, 35.0], [187.075394, 78.0], [189.054398, 61.0], [197.060303, 39.0], [200.047394, 170.0], [213.055405, 16.0], [215.054092, 13.0], [215.070801, 719.0], [259.061401, 857.0], [259.096405, 80.0], [339.018311, 65.0], [339.071289, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.4579 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.514000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:4944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348037", "EXTRACTSCAN": "26498", "SCANS": "26498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9300000000-6ebb1cfbb3bb2c4e3ef8"}, "peaks": [[41.003601, 44.0], [43.017399, 88.0], [44.998402, 121.0], [59.013302, 732.0], [60.016102, 270.0], [69.0327, 44.0], [71.014297, 908.0], [71.798103, 22.0], [72.013802, 177.0], [72.880997, 22.0], [73.0298, 837.0], [74.031303, 303.0], [74.989601, 22.0], [79.0233, 22.0], [80.022102, 22.0], [81.033501, 88.0], [82.0411, 44.0], [83.012703, 156.0], [84.014503, 66.0], [85.0326, 66.0], [86.0373, 22.0], [87.007301, 171.0], [88.010399, 44.0], [89.025803, 999.0], [89.7593, 22.0], [90.025803, 348.0], [95.010696, 44.0], [96.020203, 44.0], [97.028099, 464.0], [98.032997, 233.0], [101.023499, 852.0], [102.026001, 279.0], [113.025002, 269.0], [114.028297, 268.0], [115.042, 44.0], [116.043503, 88.0], [119.032799, 123.0], [120.036201, 88.0], [125.028099, 88.0], [126.027901, 88.0], [131.0354, 66.0], [132.041199, 66.0], [143.040604, 88.0], [144.042496, 22.0], [161.053406, 66.0], [162.0466, 44.0], [179.060593, 44.0], [180.0625, 66.0], [221.074905, 66.0], [222.078995, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 150.0614 Da; putative annotation: N/A; putative formula: C8H10N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:6064", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348038", "EXTRACTSCAN": "26499", "SCANS": "26499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-cde3b6d45aa5b1d92459"}, "peaks": [[52.7551, 16.0], [56.937199, 19.0], [66.669899, 18.0], [69.5522, 19.0], [75.008202, 46.0], [105.099403, 26.0], [108.0214, 36.0], [114.482903, 20.0], [115.003799, 19.0], [123.045097, 84.0], [135.002899, 20.0], [135.0298, 999.0], [135.044907, 109.0], [136.033203, 76.0], [138.011398, 20.0], [145.393799, 24.0], [152.0112, 28.0], [161.024506, 30.0], [163.1073, 23.0], [167.034698, 220.0], [169.013901, 51.0], [174.873596, 24.0], [179.035004, 70.0], [192.514496, 22.0], [213.868896, 24.0], [269.533386, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 140.0837 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348039", "EXTRACTSCAN": "26500", "SCANS": "26500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7319000000-14154fc28a4a69c17b08"}, "peaks": [[59.013699, 450.0], [59.015598, 29.0], [59.016399, 15.0], [71.013802, 164.0], [83.013802, 18.0], [85.029503, 56.0], [89.024399, 134.0], [95.013901, 19.0], [101.024399, 109.0], [113.024498, 67.0], [119.035004, 91.0], [125.024498, 35.0], [139.076508, 101.0], [157.087204, 16.0], [161.045593, 21.0], [173.501099, 14.0], [202.078796, 76.0], [202.095795, 20.0], [202.100693, 11.0], [277.129303, 35.0], [319.139801, 999.0], [319.159698, 13.0], [319.173615, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3-Hexanetriol (delta mass: 28.0312 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C6:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348040", "EXTRACTSCAN": "26501", "SCANS": "26501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-2e9a1dd141fa4db0ab34"}, "peaks": [[54.0238, 12.0], [57.033501, 11.0], [58.005299, 32.0], [59.0103, 20.0], [59.0131, 286.0], [61.759499, 11.0], [68.029999, 11.0], [69.0849, 12.0], [71.013199, 41.0], [72.992599, 16.0], [73.028801, 88.0], [85.028999, 58.0], [89.024002, 22.0], [89.067398, 11.0], [99.0084, 18.0], [99.080902, 20.0], [113.097, 115.0], [114.495102, 14.0], [115.076401, 55.0], [125.096802, 22.0], [127.076302, 74.0], [129.091904, 999.0], [131.034805, 30.0], [141.091797, 98.0], [143.1073, 22.0], [157.430603, 15.0], [160.8918, 24.0], [161.045807, 21.0], [161.096893, 18.0], [161.1185, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 349.1452 Da; putative annotation: N/A; putative formula: C19H20N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348041", "EXTRACTSCAN": "26502", "SCANS": "26502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-9546400000-1d91f3151ecbc603bc83"}, "peaks": [[59.014198, 999.0], [60.5779, 47.0], [71.014297, 371.0], [73.029999, 231.0], [83.013802, 89.0], [85.029999, 140.0], [89.024803, 324.0], [101.024803, 401.0], [113.025299, 171.0], [116.929497, 216.0], [119.036102, 151.0], [125.0252, 55.0], [126.989899, 60.0], [128.098007, 57.0], [161.046799, 118.0], [237.150497, 64.0], [243.002197, 75.0], [281.178711, 146.0], [285.04129, 786.0], [325.021912, 517.0], [352.970703, 79.0], [353.016998, 307.0], [367.032715, 302.0], [370.235901, 53.0], [379.033508, 123.0], [381.012085, 180.0], [395.030212, 62.0], [399.204407, 65.0], [423.025604, 100.0], [453.189911, 101.0], [483.056793, 615.0], [483.219604, 87.0], [485.207214, 225.0], [497.172699, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 97.2324 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project02_P_A_QC_NIST_L_012_NEG_29Mar17_Lola-WCSH7906:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348042", "EXTRACTSCAN": "26503", "SCANS": "26503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0970000000-1b35b6d150139c04ce18"}, "peaks": [[87.114403, 131.0], [97.189697, 29.0], [112.958397, 49.0], [135.147202, 31.0], [139.079697, 53.0], [141.050903, 23.0], [149.126404, 56.0], [153.1306, 36.0], [154.141907, 38.0], [155.167206, 41.0], [157.093704, 98.0], [157.996902, 142.0], [167.240204, 367.0], [169.427902, 17.0], [172.985001, 257.0], [179.231201, 37.0], [181.263199, 21.0], [184.012207, 51.0], [185.337601, 74.0], [193.188507, 227.0], [194.731598, 65.0], [195.331604, 205.0], [197.218903, 86.0], [209.3405, 43.0], [211.237701, 999.0], [211.995193, 48.0], [213.081207, 71.0], [225.112595, 122.0], [237.220398, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylindole-3-carboxylic acid CollisionEnergy:205060 (delta mass: 46.0545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ga.ve._2-A,5_01_16862:scan:1450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348043", "EXTRACTSCAN": "26504", "SCANS": "26504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3940000000-df83cb1af0b8c4b6426c"}, "peaks": [[53.0275, 106.0], [53.691601, 75.0], [56.910999, 62.0], [61.206501, 128.0], [64.499702, 81.0], [69.644096, 84.0], [69.9272, 97.0], [73.681396, 169.0], [74.026604, 84.0], [78.732697, 116.0], [92.003998, 119.0], [92.949699, 91.0], [99.077103, 66.0], [100.138496, 94.0], [101.957001, 119.0], [125.193604, 62.0], [135.240204, 112.0], [143.671707, 72.0], [149.056503, 109.0], [151.707397, 62.0], [160.288895, 97.0], [172.690201, 75.0], [173.534897, 125.0], [177.088593, 493.0], [190.045593, 140.0], [190.095993, 153.0], [191.102005, 265.0], [192.113693, 999.0], [192.995193, 75.0], [193.116394, 112.0], [194.000107, 125.0], [201.0867, 128.0], [204.841507, 62.0], [208.0522, 75.0], [210.561203, 78.0], [217.082397, 490.0], [218.050705, 103.0], [218.105103, 100.0], [219.095795, 100.0], [220.925507, 131.0], [235.043106, 75.0], [235.992798, 125.0], [236.110703, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 279.9752 Da; putative annotation: N/A; putative formula: C4H10O10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:9963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348044", "EXTRACTSCAN": "26505", "SCANS": "26505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ts-9402200000-83cc3a87ebe356192bfc"}, "peaks": [[57.0331, 118.0], [59.012501, 363.0], [61.987, 107.0], [62.9627, 329.0], [71.012497, 393.0], [72.991699, 218.0], [73.028198, 60.0], [74.0233, 77.0], [75.007401, 448.0], [78.957703, 695.0], [80.973297, 481.0], [85.028099, 878.0], [87.007401, 158.0], [89.023003, 130.0], [91.792999, 55.0], [94.979103, 43.0], [95.012497, 182.0], [96.958702, 90.0], [99.007301, 228.0], [101.023201, 62.0], [103.002296, 144.0], [113.023102, 966.0], [113.030602, 64.0], [114.026398, 83.0], [115.002899, 45.0], [117.018097, 62.0], [129.0177, 68.0], [133.013107, 103.0], [148.999802, 105.0], [154.995605, 51.0], [157.012405, 72.0], [159.117096, 174.0], [175.023804, 142.0], [193.0345, 131.0], [218.989197, 42.0], [238.994797, 103.0], [242.981506, 108.0], [264.99469, 99.0], [273.112396, 63.0], [287.221985, 105.0], [339.667603, 40.0], [355.167114, 368.0], [356.171112, 52.0], [381.157501, 45.0], [385.177887, 469.0], [386.183685, 91.0], [397.210297, 58.0], [449.150299, 999.0], [450.153198, 206.0], [455.226898, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 234.0488 Da; putative annotation: N/A; putative formula: C7H10N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348045", "EXTRACTSCAN": "26506", "SCANS": "26506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-9430000000-c5f7bee1cfc16ab9caf3"}, "peaks": [[57.193199, 30.0], [59.012699, 285.0], [61.983601, 41.0], [61.987301, 999.0], [68.467499, 31.0], [71.012802, 225.0], [73.028503, 32.0], [85.028397, 50.0], [87.007401, 40.0], [89.0233, 513.0], [91.038902, 33.0], [93.943497, 37.0], [94.0289, 168.0], [101.0233, 290.0], [113.023499, 171.0], [119.033897, 117.0], [128.035202, 41.0], [131.033798, 126.0], [133.049805, 66.0], [143.034805, 36.0], [149.044296, 80.0], [159.025894, 36.0], [161.045395, 168.0], [179.054794, 51.0], [222.569199, 29.0], [223.080994, 117.0], [223.108307, 242.0], [223.459702, 33.0], [237.027298, 35.0], [253.092697, 604.0], [293.95929, 33.0], [339.114685, 44.0], [385.133209, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 328.1163 Da; putative annotation: N/A; putative formula: C18H21N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B5p:scan:2698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348046", "EXTRACTSCAN": "26507", "SCANS": "26507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8690100000-f357e831ef503f8d0ef3"}, "peaks": [[53.019299, 11.0], [58.004601, 11.0], [58.9977, 10.0], [59.012402, 283.0], [69.033096, 19.0], [71.012299, 293.0], [73.028, 41.0], [75.007103, 10.0], [81.033096, 18.0], [83.012299, 13.0], [85.028, 28.0], [88.996101, 13.0], [89.022903, 430.0], [97.028, 45.0], [99.007301, 88.0], [101.023003, 93.0], [113.023102, 47.0], [115.038803, 35.0], [119.033798, 10.0], [125.023102, 269.0], [126.026604, 10.0], [127.038803, 10.0], [131.033798, 76.0], [143.033905, 18.0], [149.044403, 96.0], [153.018204, 34.0], [161.044601, 16.0], [168.041794, 95.0], [183.065201, 28.0], [191.055405, 75.0], [233.066406, 262.0], [234.069901, 13.0], [292.927612, 16.0], [293.088196, 999.0], [294.091797, 60.0], [307.104095, 18.0], [477.161804, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 650.5489 Da; putative annotation: N/A; putative formula: C40H74O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.605000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348047", "EXTRACTSCAN": "26508", "SCANS": "26508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgr-9542001000-0cd2e573588efa224914"}, "peaks": [[59.012699, 935.0], [70.926399, 17.0], [70.930603, 42.0], [71.012703, 571.0], [73.028397, 16.0], [78.957901, 18.0], [83.012802, 18.0], [85.028603, 34.0], [87.007896, 30.0], [89.023499, 999.0], [95.013, 23.0], [101.023598, 718.0], [113.023697, 293.0], [119.034401, 321.0], [131.0345, 44.0], [143.034607, 64.0], [149.045502, 28.0], [152.995407, 42.0], [161.045395, 59.0], [179.055893, 59.0], [235.080704, 15.0], [239.238205, 38.0], [253.093399, 62.0], [253.216095, 22.0], [254.096603, 16.0], [254.221497, 13.0], [255.233093, 151.0], [256.236603, 74.0], [280.264496, 77.0], [281.248108, 281.0], [282.251587, 119.0], [283.264099, 299.0], [284.267792, 183.0], [295.299896, 56.0], [308.257904, 21.0], [309.279785, 184.0], [310.283112, 164.0], [311.29541, 33.0], [312.299286, 26.0], [325.310486, 73.0], [327.231689, 17.0], [328.235992, 24.0], [341.304504, 46.0], [359.295685, 12.0], [366.337311, 81.0], [461.302002, 19.0], [576.565918, 16.0], [604.56842, 425.0], [622.580872, 80.0], [784.630981, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 634.5543 Da; putative annotation: N/A; putative formula: C40H74O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348048", "EXTRACTSCAN": "26509", "SCANS": "26509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9536000000-9a4454ca3a80abc15690"}, "peaks": [[59.0126, 499.0], [62.658798, 23.0], [71.012703, 321.0], [73.028397, 44.0], [73.349503, 35.0], [84.454803, 27.0], [89.023499, 515.0], [90.026802, 27.0], [101.023598, 349.0], [113.023598, 199.0], [113.319504, 27.0], [119.034401, 66.0], [146.981003, 27.0], [152.995499, 32.0], [161.045502, 96.0], [164.654999, 27.0], [165.494797, 25.0], [170.320099, 24.0], [213.005096, 26.0], [217.264801, 25.0], [217.312698, 31.0], [235.082199, 105.0], [239.236694, 43.0], [255.728699, 28.0], [259.39389, 32.0], [265.341095, 32.0], [281.247101, 54.0], [283.263794, 114.0], [284.267792, 38.0], [302.966705, 25.0], [309.279388, 999.0], [592.23761, 33.0], [606.691711, 30.0], [633.60083, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 652.6092 Da; putative annotation: N/A; putative formula: C36H76N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.665000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348049", "EXTRACTSCAN": "26510", "SCANS": "26510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-9600000200-1ba87b6eb843078282de"}, "peaks": [[59.012699, 914.0], [60.016102, 108.0], [61.016998, 74.0], [71.012802, 609.0], [72.016098, 99.0], [72.992104, 15.0], [73.0168, 44.0], [73.028503, 34.0], [78.957901, 178.0], [83.012901, 21.0], [85.028503, 58.0], [86.032303, 14.0], [87.007797, 39.0], [89.023499, 932.0], [90.026802, 157.0], [91.027603, 108.0], [95.013, 29.0], [101.023598, 704.0], [102.027, 149.0], [103.027702, 84.0], [113.023697, 302.0], [114.027199, 80.0], [115.027901, 37.0], [119.034401, 240.0], [120.037804, 60.0], [121.038902, 33.0], [122.984802, 19.0], [131.0345, 38.0], [143.034698, 58.0], [144.038193, 22.0], [145.039505, 17.0], [149.044998, 17.0], [161.045303, 57.0], [162.048904, 22.0], [163.050095, 16.0], [168.042999, 633.0], [179.055801, 45.0], [340.330292, 17.0], [365.360413, 21.0], [621.602783, 37.0], [622.603577, 39.0], [623.607971, 81.0], [771.640503, 999.0], [785.661499, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 292.6341 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.659000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D147_NEG:scan:3687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348050", "EXTRACTSCAN": "26511", "SCANS": "26511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5950000000-7ac2c3fd761bcb3c7953"}, "peaks": [[71.013397, 53.0], [72.992699, 46.0], [73.028702, 23.0], [83.0131, 11.0], [85.028999, 493.0], [86.032204, 22.0], [89.023598, 10.0], [95.013298, 162.0], [96.016502, 10.0], [99.008102, 17.0], [101.023598, 27.0], [113.023804, 999.0], [114.027199, 71.0], [115.002899, 21.0], [122.060303, 32.0], [131.034103, 48.0], [133.013397, 31.0], [141.016098, 57.0], [142.019501, 18.0], [157.013596, 13.0], [160.063202, 12.0], [175.024002, 179.0], [176.027496, 11.0], [213.102295, 89.0], [227.117798, 11.0], [239.1185, 11.0], [241.133698, 65.0], [242.136703, 22.0], [253.133698, 75.0], [254.136795, 15.0], [267.113892, 14.0], [285.123413, 454.0], [286.126892, 96.0], [327.133514, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 209.15 Da; putative annotation: N/A; putative formula: C7H15N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096953_n:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348051", "EXTRACTSCAN": "26512", "SCANS": "26512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9511000000-49b5bccd2da9b837a2dc"}, "peaks": [[54.842999, 68.0], [56.297298, 75.0], [59.012402, 982.0], [59.614899, 64.0], [59.987701, 69.0], [60.015701, 91.0], [62.513699, 69.0], [71.012299, 759.0], [72.015602, 130.0], [73.028, 160.0], [75.498802, 76.0], [78.328796, 73.0], [83.011902, 75.0], [85.027901, 163.0], [89.022903, 999.0], [96.958504, 202.0], [101.022903, 790.0], [101.958, 80.0], [102.026398, 226.0], [113.023003, 364.0], [114.026703, 92.0], [114.120399, 81.0], [119.0336, 310.0], [152.082397, 103.0], [159.857498, 78.0], [161.044998, 111.0], [162.048203, 93.0], [164.136597, 82.0], [169.151306, 86.0], [171.348297, 94.0], [215.909103, 86.0], [221.201996, 90.0], [226.1539, 87.0], [269.017395, 244.0], [285.730804, 87.0], [388.207703, 485.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4E,6E)-3-(4-Formylanilino)-8-hydroxyocta-4,6-dienoic acid (delta mass: 275.1101 Da; putative annotation: N/A; putative formula: C22H13NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_GG10_01_3061:scan:241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348052", "EXTRACTSCAN": "26513", "SCANS": "26513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-0f873caf3664766bfdb2"}, "peaks": [[120.043999, 217.0], [144.046494, 17.0], [159.079697, 44.0], [171.082596, 18.0], [189.091293, 14.0], [200.105194, 225.0], [212.104797, 93.0], [214.086594, 22.0], [230.117706, 999.0], [230.161407, 18.0], [274.106903, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 328.1681 Da; putative annotation: N/A; putative formula: C13H24N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:5379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348053", "EXTRACTSCAN": "26514", "SCANS": "26514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-9100030000-e4871f1e038ddfed92da"}, "peaks": [[55.0177, 58.0], [55.9091, 12.0], [55.912102, 30.0], [57.033298, 188.0], [59.0126, 94.0], [67.017601, 14.0], [68.996696, 13.0], [69.033096, 10.0], [71.012497, 145.0], [72.991798, 63.0], [73.028099, 37.0], [75.007401, 831.0], [83.012398, 63.0], [85.028099, 776.0], [87.007401, 53.0], [89.023003, 16.0], [95.012497, 108.0], [97.028198, 17.0], [99.007401, 67.0], [112.015297, 26.0], [113.023102, 351.0], [115.002502, 32.0], [116.010101, 27.0], [117.017998, 29.0], [129.018204, 26.0], [157.013306, 23.0], [175.023697, 18.0], [283.134705, 33.0], [309.150085, 14.0], [327.160004, 87.0], [381.17041, 11.0], [443.170685, 16.0], [485.18219, 19.0], [503.19281, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 819.5866 Da; putative annotation: N/A; putative formula: C47H81NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "998.643000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:6813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348054", "EXTRACTSCAN": "26515", "SCANS": "26515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-a01361905b54c873f98e"}, "peaks": [[59.013802, 158.0], [71.014, 142.0], [89.0243, 377.0], [101.024696, 142.0], [113.024696, 114.0], [119.035599, 166.0], [119.251503, 52.0], [141.611404, 48.0], [151.149597, 184.0], [169.123596, 143.0], [179.055298, 115.0], [195.139206, 999.0], [201.428406, 55.0], [253.217896, 104.0], [261.588806, 56.0], [311.171295, 77.0], [375.200012, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 271.1505 Da; putative annotation: N/A; putative formula: C8H17N9O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:12644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348055", "EXTRACTSCAN": "26516", "SCANS": "26516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aos-9270500000-4ec5a280a26b882deab7"}, "peaks": [[55.017601, 11.0], [57.0331, 29.0], [58.004501, 29.0], [59.012402, 999.0], [59.014801, 13.0], [60.015701, 22.0], [61.9869, 62.0], [71.012398, 261.0], [72.015602, 12.0], [72.991501, 29.0], [83.012398, 16.0], [85.028, 50.0], [89.023003, 252.0], [95.012497, 27.0], [99.043701, 102.0], [101.023003, 135.0], [112.984299, 26.0], [113.023003, 67.0], [119.033798, 79.0], [149.043198, 12.0], [150.953094, 17.0], [165.127808, 46.0], [174.955002, 13.0], [176.9617, 21.0], [178.976593, 19.0], [207.138306, 100.0], [208.141205, 22.0], [209.117599, 296.0], [210.120895, 50.0], [225.149094, 98.0], [246.943497, 27.0], [251.129593, 56.0], [258.790314, 11.0], [261.229614, 11.0], [269.139587, 792.0], [269.170105, 13.0], [270.143188, 165.0], [271.144989, 15.0], [278.444885, 10.0], [283.187988, 12.0], [287.151611, 19.0], [444.908813, 11.0], [449.203094, 881.0], [450.206512, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 663.6163 Da; putative annotation: N/A; putative formula: C42H81NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "842.672000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:7326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348056", "EXTRACTSCAN": "26517", "SCANS": "26517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9300200000-99f2a234d8f07d4188fc"}, "peaks": [[59.012501, 999.0], [69.3918, 30.0], [71.012497, 657.0], [72.044296, 20.0], [72.991798, 64.0], [73.028198, 25.0], [83.012604, 17.0], [85.028099, 122.0], [87.0075, 29.0], [89.023102, 442.0], [95.012604, 46.0], [96.7817, 13.0], [101.023102, 340.0], [113.023003, 185.0], [119.024803, 11.0], [119.033501, 241.0], [131.033401, 33.0], [143.033493, 65.0], [149.044495, 22.0], [161.044495, 43.0], [179.054901, 130.0], [335.331207, 13.0], [337.347504, 161.0], [383.353394, 77.0], [408.384186, 10.0], [438.394989, 749.0], [439.399506, 24.0], [588.447571, 10.0], [662.609924, 35.0], [680.619019, 80.0], [842.673706, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 141.0868 Da; putative annotation: N/A; putative formula: C2H7N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run226:scan:2832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348057", "EXTRACTSCAN": "26518", "SCANS": "26518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7609000000-439f04026ef57929a09a"}, "peaks": [[50.216202, 17.0], [55.0182, 17.0], [58.005402, 24.0], [59.013199, 164.0], [60.016399, 33.0], [71.013397, 226.0], [72.016701, 58.0], [72.992599, 43.0], [83.0131, 24.0], [83.466103, 20.0], [85.029099, 52.0], [86.0326, 23.0], [89.024101, 120.0], [90.027603, 21.0], [90.821602, 18.0], [101.024498, 83.0], [102.027802, 29.0], [113.0242, 59.0], [114.027702, 33.0], [119.035004, 32.0], [120.038399, 37.0], [125.024597, 58.0], [126.028198, 30.0], [139.076797, 37.0], [140.079697, 68.0], [150.049896, 21.0], [157.087997, 20.0], [193.013901, 54.0], [193.328506, 20.0], [194.0177, 106.0], [201.808594, 24.0], [209.935303, 19.0], [320.143188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00195 PE 36:1 (delta mass: 162.0567 Da; putative annotation: N/A; putative formula: C4H10N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "906.612000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_1_NEG_C18:scan:13903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348058", "EXTRACTSCAN": "26519", "SCANS": "26519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000000-f8551063751f4c2795fc"}, "peaks": [[78.958702, 38.0], [122.000999, 16.0], [140.011597, 36.0], [152.995697, 53.0], [178.285202, 16.0], [196.037903, 29.0], [281.249207, 999.0], [282.252808, 13.0], [283.264893, 444.0], [309.280701, 18.0], [419.258209, 21.0], [462.298187, 12.0], [480.312103, 27.0], [744.55957, 70.0], [906.612976, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 791.6699 Da; putative annotation: N/A; putative formula: C54H85N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "970.726000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_E_2_NEG_C18:scan:11574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348059", "EXTRACTSCAN": "26520", "SCANS": "26520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9601000000-5efa3edef1e113891f0b"}, "peaks": [[51.659599, 83.0], [55.002499, 76.0], [59.013599, 999.0], [71.013603, 469.0], [84.467697, 87.0], [85.029198, 118.0], [89.0242, 743.0], [101.024399, 457.0], [113.0242, 266.0], [116.507004, 80.0], [119.035004, 171.0], [152.929596, 96.0], [155.970306, 70.0], [158.178696, 78.0], [161.0448, 83.0], [167.539993, 81.0], [178.285095, 295.0], [179.056, 110.0], [226.895004, 83.0], [324.259186, 86.0], [328.780914, 87.0], [390.377686, 116.0], [625.980225, 97.0], [789.426514, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 496.4497 Da; putative annotation: N/A; putative formula: C32H64O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348060", "EXTRACTSCAN": "26521", "SCANS": "26521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9510800000-9be2993319cc0826a59d"}, "peaks": [[59.012798, 780.0], [70.441002, 46.0], [71.012802, 688.0], [73.028397, 94.0], [74.091698, 45.0], [78.016296, 39.0], [85.028198, 80.0], [89.023399, 611.0], [98.723396, 46.0], [99.008003, 57.0], [101.0233, 465.0], [105.946503, 47.0], [113.0233, 313.0], [119.033997, 274.0], [119.838997, 40.0], [121.571198, 45.0], [133.199203, 45.0], [143.033905, 56.0], [161.044601, 168.0], [175.039093, 140.0], [237.222198, 145.0], [269.248596, 150.0], [303.278198, 92.0], [381.032288, 46.0], [431.42569, 999.0], [432.428497, 418.0], [433.432892, 69.0], [437.437195, 161.0], [438.440094, 68.0], [449.436798, 326.0], [450.439514, 114.0], [467.446106, 80.0], [468.453308, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of THYROTROPIN RELEASING HORMONE (delta mass: 362.1715 Da; putative annotation: [Glu1] TRH; putative formula: C16H22N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_F:scan:531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348061", "EXTRACTSCAN": "26522", "SCANS": "26522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0391000000-824c881d66b22f443d6a"}, "peaks": [[58.028198, 36.0], [67.028702, 53.0], [108.055496, 101.0], [113.070702, 18.0], [127.050201, 42.0], [132.055603, 167.0], [135.055298, 14.0], [167.045395, 194.0], [179.045502, 48.0], [189.114304, 26.0], [203.093399, 999.0], [204.076996, 20.0], [204.0961, 30.0], [219.087494, 21.0], [233.104202, 41.0], [247.083801, 304.0], [248.087494, 15.0], [263.115112, 133.0], [343.152802, 56.0], [361.163391, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 99.0677 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_18:scan:4208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348062", "EXTRACTSCAN": "26523", "SCANS": "26523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9750000000-5a2875faea092c7d87a7"}, "peaks": [[50.793999, 19.0], [56.0182, 19.0], [57.033401, 24.0], [58.941601, 19.0], [59.012798, 119.0], [71.012703, 273.0], [71.232498, 19.0], [72.991798, 41.0], [74.0233, 25.0], [75.007599, 400.0], [77.572098, 19.0], [80.013, 71.0], [80.963402, 34.0], [85.028397, 470.0], [87.007698, 155.0], [89.0233, 53.0], [95.012604, 83.0], [99.007599, 194.0], [103.002403, 74.0], [113.023201, 848.0], [114.026497, 27.0], [115.002502, 47.0], [116.0103, 36.0], [116.034302, 26.0], [117.018402, 102.0], [129.018097, 66.0], [130.085999, 195.0], [156.065201, 21.0], [157.014206, 28.0], [172.097198, 163.0], [175.023499, 129.0], [254.985992, 81.0], [256.081909, 97.0], [258.961304, 40.0], [274.005096, 34.0], [274.092804, 999.0], [274.125488, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 199.013 Da; putative annotation: N/A; putative formula: C8HN5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:10_1_clavu_M_SAMPLE_OE_5-Media_7_A10_Neg:scan:2197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348063", "EXTRACTSCAN": "26524", "SCANS": "26524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-2900000000-280b620b8402efde87f4"}, "peaks": [[73.028, 11.0], [78.957497, 449.0], [80.048897, 13.0], [81.033096, 56.0], [82.028297, 305.0], [83.048698, 11.0], [84.0438, 32.0], [85.028099, 37.0], [92.049004, 46.0], [94.028297, 85.0], [95.012199, 12.0], [98.059601, 11.0], [101.022903, 268.0], [107.036201, 36.0], [108.043999, 723.0], [109.027901, 13.0], [110.023399, 29.0], [110.059799, 25.0], [110.983803, 999.0], [111.043701, 10.0], [112.038902, 190.0], [124.039001, 67.0], [126.054497, 39.0], [134.024002, 12.0], [136.039001, 776.0], [145.012894, 328.0], [198.039795, 117.0], [207.042496, 23.0], [251.032501, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sibiricose A5 (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:3211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348064", "EXTRACTSCAN": "26525", "SCANS": "26525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-91e4faaa57765071c067"}, "peaks": [[59.013901, 71.0], [71.014, 13.0], [73.029503, 32.0], [87.008797, 25.0], [89.024498, 29.0], [101.0243, 33.0], [113.024498, 21.0], [132.021698, 46.0], [134.037506, 47.0], [160.0168, 439.0], [161.020599, 10.0], [175.040298, 999.0], [176.043198, 25.0], [193.051193, 86.0], [323.098114, 11.0], [337.090607, 34.0], [341.111298, 20.0], [383.119598, 29.0], [559.16803, 116.0], [559.299194, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 432.1271 Da; putative annotation: N/A; putative formula: C24H16N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348065", "EXTRACTSCAN": "26526", "SCANS": "26526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2609000000-a6d09b9810c635d98b13"}, "peaks": [[50.1091, 15.0], [58.987301, 15.0], [59.0135, 29.0], [65.426201, 17.0], [75.008499, 33.0], [82.537498, 17.0], [85.029404, 70.0], [86.9795, 18.0], [87.008698, 26.0], [95.013496, 36.0], [99.008698, 59.0], [103.003304, 38.0], [113.016502, 12.0], [113.024399, 379.0], [117.018898, 23.0], [127.040001, 34.0], [129.019394, 24.0], [139.225098, 22.0], [156.801804, 25.0], [175.024597, 131.0], [195.051804, 23.0], [202.369003, 22.0], [226.568604, 21.0], [251.842194, 21.0], [260.024109, 33.0], [303.043304, 17.0], [303.072388, 999.0], [506.98761, 24.0], [580.343872, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Catechin 7-arabinofuranoside (delta mass: 160.1101 Da; putative annotation: N/A; putative formula: C8H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_A10:scan:651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348066", "EXTRACTSCAN": "26527", "SCANS": "26527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1290000000-fb0a4b549691f99d1822"}, "peaks": [[58.696701, 36.0], [58.724602, 30.0], [76.736504, 38.0], [79.794998, 39.0], [99.120903, 40.0], [109.0299, 77.0], [125.024597, 81.0], [137.024704, 149.0], [179.035599, 72.0], [203.072205, 69.0], [205.051407, 86.0], [225.948502, 47.0], [244.046204, 39.0], [245.080704, 195.0], [269.068787, 50.0], [289.071686, 999.0], [313.887787, 38.0], [343.798187, 38.0], [389.753601, 40.0], [406.127197, 45.0], [411.397888, 36.0], [421.113708, 78.0], [532.146179, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 102.07 Da; putative annotation: N/A; putative formula: C4H11N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep1_5uL:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348067", "EXTRACTSCAN": "26528", "SCANS": "26528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-9231000000-542697c902a15bb97a75"}, "peaks": [[52.255501, 50.0], [52.374699, 54.0], [57.594898, 52.0], [62.080101, 65.0], [69.033096, 57.0], [71.012802, 130.0], [78.9179, 256.0], [78.957901, 307.0], [80.915901, 158.0], [80.964302, 69.0], [85.028702, 107.0], [87.007698, 177.0], [89.023598, 84.0], [91.815498, 230.0], [92.9272, 148.0], [94.924301, 91.0], [96.959099, 999.0], [96.968803, 132.0], [98.060204, 82.0], [98.955101, 121.0], [101.023697, 129.0], [110.975098, 267.0], [113.024399, 86.0], [127.774902, 62.0], [138.970093, 92.0], [152.996002, 64.0], [158.934402, 70.0], [162.839096, 82.0], [170.046097, 75.0], [190.283295, 71.0], [206.790497, 94.0], [215.353897, 66.0], [216.086899, 63.0], [218.867905, 194.0], [240.877594, 128.0], [241.005798, 69.0], [250.740707, 96.0], [253.5513, 79.0], [259.016602, 74.0], [281.758606, 107.0], [287.927399, 212.0], [289.9245, 103.0], [325.115997, 105.0], [361.044189, 422.0], [361.087402, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CREATININE (delta mass: 57.0313 Da; putative annotation: N/A; putative formula: CH3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348068", "EXTRACTSCAN": "26529", "SCANS": "26529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-2900000000-ba0ca38fcc07e604842b"}, "peaks": [[56.016102, 169.0], [56.981701, 68.0], [66.036301, 92.0], [83.025101, 62.0], [97.042099, 134.0], [97.064301, 134.0], [110.025101, 47.0], [112.027702, 598.0], [112.040298, 48.0], [125.035103, 202.0], [125.071999, 152.0], [134.956894, 210.0], [169.099701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 420.1426 Da; putative annotation: N/A; putative formula: C24H25N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096890_n:scan:920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348069", "EXTRACTSCAN": "26530", "SCANS": "26530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9628000000-456eecdb5d48b505f7de"}, "peaks": [[59.009701, 33.0], [59.012402, 501.0], [71.012398, 377.0], [73.028099, 191.0], [80.350304, 20.0], [85.027901, 32.0], [86.918098, 23.0], [87.007202, 75.0], [89.017799, 37.0], [89.023003, 482.0], [96.968102, 27.0], [101.022903, 100.0], [113.023102, 66.0], [125.096397, 52.0], [131.034195, 58.0], [135.044006, 297.0], [137.059799, 39.0], [139.039001, 44.0], [143.033493, 29.0], [149.044601, 37.0], [165.054596, 123.0], [169.085907, 58.0], [175.039001, 37.0], [181.049301, 198.0], [183.067703, 22.0], [188.443893, 24.0], [189.054092, 45.0], [195.065399, 72.0], [199.133301, 71.0], [209.081299, 33.0], [235.060806, 28.0], [243.123901, 362.0], [311.144501, 27.0], [328.094788, 56.0], [341.104309, 103.0], [343.120209, 186.0], [356.125885, 234.0], [371.150208, 999.0], [407.135406, 43.0], [493.174286, 45.0], [550.689392, 28.0], [569.249817, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TYRAMINE (delta mass: 131.0206 Da; putative annotation: N/A; putative formula: C4H5NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_54_EMR_04_32_GS_Hilic_neg-EMR_04_32_GS:scan:1712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348070", "EXTRACTSCAN": "26531", "SCANS": "26531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0690000000-72c22ac0292906d542e1"}, "peaks": [[74.025597, 41.0], [107.047501, 423.0], [119.046097, 105.0], [131.045105, 165.0], [136.079697, 84.0], [180.065704, 290.0], [193.097397, 334.0], [237.0896, 999.0], [267.093292, 509.0], [267.102905, 216.0], [267.139709, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 556.4899 Da; putative annotation: N/A; putative formula: C27H60N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.546000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_PLANK_NEG:scan:6230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348071", "EXTRACTSCAN": "26532", "SCANS": "26532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-8912100300-a98485b6c4f25ccf6e14"}, "peaks": [[59.013901, 918.0], [71.013802, 402.0], [76.978897, 160.0], [85.029701, 160.0], [89.024498, 872.0], [101.024803, 379.0], [113.024696, 354.0], [119.0355, 584.0], [130.050995, 999.0], [134.021301, 178.0], [134.451202, 165.0], [179.055496, 162.0], [253.217804, 402.0], [338.350586, 190.0], [342.265808, 385.0], [343.2677, 243.0], [459.029205, 189.0], [462.611115, 193.0], [527.683777, 168.0], [721.182129, 173.0], [735.274414, 671.0], [735.543213, 380.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 564.4528 Da; putative annotation: N/A; putative formula: C34H56N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.509000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_PLANK_NEG:scan:6263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348072", "EXTRACTSCAN": "26533", "SCANS": "26533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9824000600-f2fa2bc5b5857f22b94d"}, "peaks": [[59.013802, 626.0], [60.0172, 46.0], [71.013901, 302.0], [75.870796, 38.0], [78.392899, 40.0], [81.133797, 34.0], [89.0243, 524.0], [90.028, 62.0], [96.334503, 33.0], [101.024498, 356.0], [101.454002, 34.0], [113.0242, 161.0], [114.028297, 51.0], [119.034798, 345.0], [120.038399, 62.0], [120.526299, 36.0], [131.035202, 41.0], [143.035599, 63.0], [178.884003, 82.0], [179.056396, 80.0], [196.895294, 371.0], [211.206894, 106.0], [212.211197, 52.0], [219.3573, 34.0], [253.217102, 77.0], [257.212006, 53.0], [281.249786, 45.0], [288.056396, 35.0], [312.253815, 443.0], [313.257294, 367.0], [314.26059, 42.0], [405.933197, 41.0], [413.206909, 39.0], [525.473022, 72.0], [543.481018, 113.0], [705.534973, 999.0], [707.544495, 125.0], [743.361511, 48.0], [743.513428, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100655 Eriodictyol-7-O-glucoside|Erid-7-Glc|Miscanthoside|Pyracanthoside|((S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-4H-1-benzopyran-4-one (delta mass: 135.9753 Da; putative annotation: N/A; putative formula: CN2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348073", "EXTRACTSCAN": "26534", "SCANS": "26534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-1920000000-e7980850b1197aa40142"}, "peaks": [[61.9869, 61.0], [65.001801, 79.0], [73.245499, 14.0], [75.175499, 11.0], [83.012398, 47.0], [85.770897, 12.0], [92.173203, 28.0], [92.179497, 50.0], [107.012398, 169.0], [125.023201, 92.0], [132.427399, 11.0], [135.033493, 27.0], [135.0439, 567.0], [136.047195, 38.0], [146.960098, 49.0], [151.002594, 999.0], [152.0056, 61.0], [161.022995, 37.0], [162.545197, 12.0], [169.013107, 43.0], [174.955399, 100.0], [175.958405, 33.0], [176.9608, 21.0], [193.787903, 12.0], [243.946793, 16.0], [255.7603, 13.0], [283.026886, 15.0], [287.056396, 499.0], [288.059906, 79.0], [309.0383, 151.0], [310.041992, 35.0], [313.056885, 25.0], [377.027496, 22.0], [449.109497, 158.0], [450.110596, 35.0], [471.091187, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 546.3549 Da; putative annotation: N/A; putative formula: C26H51N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48RZM_BESC-388-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run601:scan:1605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348074", "EXTRACTSCAN": "26535", "SCANS": "26535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100001000-fa46a3d93967484a9254"}, "peaks": [[57.0336, 16.0], [59.0131, 999.0], [71.013298, 180.0], [72.9925, 16.0], [73.028999, 37.0], [82.354797, 15.0], [82.939903, 13.0], [83.014, 27.0], [85.029099, 80.0], [99.008797, 14.0], [101.0242, 115.0], [113.024101, 55.0], [161.046005, 69.0], [171.939804, 16.0], [311.403809, 17.0], [422.736786, 16.0], [467.31601, 25.0], [631.388428, 31.0], [643.252686, 16.0], [665.388977, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-3,4-dihydro-2(1H)-quinolinone (delta mass: 79.0171 Da; putative annotation: N/A; putative formula: C3HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088899:Ard-Ada-20190927-09:scan:1211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348075", "EXTRACTSCAN": "26536", "SCANS": "26536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000000-dff2ca827618165baf77"}, "peaks": [[59.013599, 37.0], [59.6367, 13.0], [59.935799, 12.0], [61.104099, 14.0], [61.988201, 35.0], [67.687897, 14.0], [72.992897, 30.0], [79.957199, 22.0], [114.3424, 15.0], [115.888199, 16.0], [130.087296, 36.0], [144.110901, 31.0], [162.056, 88.0], [171.121704, 23.0], [180.1474, 46.0], [198.066895, 136.0], [198.115906, 23.0], [198.132202, 91.0], [198.1577, 55.0], [199.070694, 999.0], [224.028503, 29.0], [224.137894, 37.0], [226.025894, 25.0], [231.749802, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 649.6014 Da; putative annotation: N/A; putative formula: C41H79NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "828.657000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:13349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348076", "EXTRACTSCAN": "26537", "SCANS": "26537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9500300010-6beeb335f5f0c25e0e5c"}, "peaks": [[59.012501, 999.0], [61.626301, 37.0], [71.012497, 612.0], [71.016098, 48.0], [72.991699, 49.0], [83.012703, 36.0], [85.028099, 137.0], [87.007301, 40.0], [87.703003, 33.0], [89.023102, 379.0], [95.012703, 52.0], [101.023102, 320.0], [113.023003, 175.0], [115.919098, 285.0], [119.033501, 281.0], [125.848099, 41.0], [130.941803, 53.0], [143.033707, 67.0], [161.0439, 71.0], [179.054794, 88.0], [196.578995, 41.0], [320.036804, 37.0], [323.331085, 116.0], [369.336304, 73.0], [395.998688, 37.0], [424.379395, 751.0], [428.346405, 36.0], [433.010406, 36.0], [455.800903, 39.0], [648.593628, 51.0], [666.606628, 107.0], [828.660828, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 311.0423 Da; putative annotation: N/A; putative formula: C10H10N5O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_128:scan:495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348077", "EXTRACTSCAN": "26538", "SCANS": "26538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9710000000-2cf968945cba91743769"}, "peaks": [[78.958397, 999.0], [96.968803, 230.0], [96.983498, 11.0], [134.046295, 380.0], [138.979599, 11.0], [158.924698, 499.0], [174.979401, 109.0], [176.934494, 20.0], [192.990295, 37.0], [210.999893, 41.0], [272.955994, 211.0], [328.04361, 86.0], [346.053711, 25.0], [408.007599, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 681.4866 Da; putative annotation: N/A; putative formula: C30H70N9O2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.543000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_4_NEG_C18:scan:13705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348078", "EXTRACTSCAN": "26539", "SCANS": "26539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9682000000-f657d5f594cc28ec4b2b"}, "peaks": [[51.801701, 81.0], [55.427601, 75.0], [59.013599, 999.0], [60.980598, 80.0], [61.130901, 84.0], [71.013603, 521.0], [78.958801, 478.0], [82.4002, 70.0], [85.029198, 88.0], [89.0242, 782.0], [96.969704, 144.0], [101.0242, 423.0], [105.517799, 101.0], [106.439903, 95.0], [113.024399, 363.0], [119.034599, 211.0], [131.035599, 121.0], [133.683304, 97.0], [143.035095, 152.0], [152.996094, 382.0], [178.292007, 285.0], [179.056595, 192.0], [223.001801, 172.0], [241.0121, 824.0], [255.233704, 536.0], [256.236389, 283.0], [259.022888, 99.0], [279.233612, 427.0], [280.236298, 103.0], [281.249207, 255.0], [282.251587, 170.0], [283.266113, 137.0], [297.041809, 139.0], [305.24939, 400.0], [306.253113, 246.0], [307.608093, 79.0], [324.218414, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 481.3784 Da; putative annotation: N/A; putative formula: C29H47N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_A10:scan:1920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348079", "EXTRACTSCAN": "26540", "SCANS": "26540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r09-9400001000-e96cd577bd3fca2e8abf"}, "peaks": [[59.0131, 999.0], [67.463799, 153.0], [71.013199, 363.0], [74.226196, 148.0], [77.017502, 146.0], [86.301598, 179.0], [88.971497, 154.0], [89.024002, 555.0], [91.847, 163.0], [101.024399, 392.0], [101.837997, 146.0], [113.024498, 249.0], [119.034599, 323.0], [145.271393, 174.0], [161.042801, 167.0], [243.019104, 171.0], [524.242126, 174.0], [603.784912, 259.0], [660.43689, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Bilirubin from METLIN (delta mass: 335.117 Da; putative annotation: N/A; putative formula: C21H13N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "918.373000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098339_n:scan:2484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348080", "EXTRACTSCAN": "26541", "SCANS": "26541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-cab2255314a65b98c4a8"}, "peaks": [[59.012299, 13.0], [122.059898, 52.0], [213.102097, 55.0], [239.118607, 35.0], [241.134506, 107.0], [253.134201, 114.0], [254.142899, 30.0], [267.148712, 14.0], [285.124512, 999.0], [299.141113, 33.0], [325.274597, 26.0], [368.193909, 11.0], [429.068115, 12.0], [455.352905, 12.0], [461.36261, 12.0], [494.268402, 13.0], [583.25769, 59.0], [746.676819, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 669.5544 Da; putative annotation: N/A; putative formula: C39H75NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:2801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348081", "EXTRACTSCAN": "26542", "SCANS": "26542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9501000000-eb31c52b5706b4b5e418"}, "peaks": [[54.3904, 78.0], [59.012402, 738.0], [61.9869, 105.0], [67.072998, 81.0], [71.012299, 501.0], [89.022903, 999.0], [101.023201, 597.0], [113.023003, 356.0], [119.0336, 417.0], [135.070099, 92.0], [179.056107, 128.0], [231.331894, 108.0], [327.292511, 198.0], [348.473114, 107.0], [521.123718, 104.0], [593.869324, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 507.448 Da; putative annotation: N/A; putative formula: C25H53N11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.504000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:6784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348082", "EXTRACTSCAN": "26543", "SCANS": "26543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9780200000-a55675fcc90b4221547f"}, "peaks": [[59.0126, 531.0], [61.987202, 45.0], [67.657204, 39.0], [71.012604, 401.0], [73.028297, 108.0], [78.957802, 213.0], [83.012703, 63.0], [85.028198, 73.0], [89.023102, 492.0], [90.5112, 36.0], [95.012802, 46.0], [97.027901, 72.0], [100.039299, 38.0], [101.023102, 364.0], [102.026497, 44.0], [112.0392, 64.0], [113.023003, 219.0], [119.033699, 124.0], [131.033905, 45.0], [134.9841, 41.0], [136.038895, 50.0], [142.049393, 48.0], [145.122696, 40.0], [152.994705, 114.0], [154.0495, 282.0], [155.052902, 50.0], [161.044205, 127.0], [166.049896, 46.0], [179.055298, 79.0], [211.802795, 36.0], [227.200607, 39.0], [241.2164, 76.0], [255.231903, 999.0], [256.234985, 166.0], [265.253113, 106.0], [267.268097, 56.0], [269.247711, 49.0], [281.247314, 197.0], [283.262695, 173.0], [337.346893, 51.0], [364.120789, 40.0], [373.288605, 39.0], [375.228088, 36.0], [401.243805, 206.0], [402.249786, 71.0], [403.259399, 102.0], [417.392792, 37.0], [424.143585, 50.0], [438.39389, 84.0], [439.396088, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Chloro-4-oxo-4H-chromene-2-carboxylic acid (delta mass: 32.0342 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:5259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348083", "EXTRACTSCAN": "26544", "SCANS": "26544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2910000000-01c7c601a84e91c71631"}, "peaks": [[56.135201, 33.0], [60.570702, 31.0], [60.728901, 30.0], [64.999802, 36.0], [71.049896, 33.0], [72.964699, 30.0], [74.735199, 31.0], [75.5037, 26.0], [89.841202, 35.0], [94.029503, 63.0], [120.536003, 30.0], [148.904907, 37.0], [151.003799, 68.0], [165.019501, 77.0], [178.998596, 999.0], [179.006393, 63.0], [180.002197, 69.0], [194.993698, 45.0], [196.001297, 93.0], [211.024399, 67.0], [222.988693, 51.0], [228.960907, 53.0], [255.014496, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 566.5899 Da; putative annotation: N/A; putative formula: C40H74N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.646000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1876:QC_ESTD1000nM_LILY_fiaDIA_posneg_2:scan:1990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348084", "EXTRACTSCAN": "26545", "SCANS": "26545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9510010000-e58f91a5881d31e9279c"}, "peaks": [[54.215801, 82.0], [55.6143, 85.0], [59.013699, 853.0], [62.8004, 81.0], [64.716003, 89.0], [66.431, 92.0], [66.641296, 108.0], [69.584099, 88.0], [71.013802, 556.0], [76.837898, 82.0], [85.029701, 122.0], [89.024498, 999.0], [90.494102, 80.0], [101.024498, 748.0], [113.024498, 246.0], [119.035004, 386.0], [143.035095, 110.0], [150.557404, 79.0], [173.903793, 84.0], [179.056305, 141.0], [180.948807, 88.0], [217.052505, 87.0], [222.243896, 102.0], [246.0634, 86.0], [255.232193, 103.0], [266.178009, 87.0], [272.298309, 87.0], [351.293091, 87.0], [433.259186, 96.0], [447.187805, 88.0], [536.506592, 151.0], [537.509277, 259.0], [540.180908, 120.0], [552.864014, 92.0], [693.818909, 99.0], [699.275879, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 116.0122 Da; putative annotation: Diglycolic acid; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348085", "EXTRACTSCAN": "26546", "SCANS": "26546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9600000000-76cd29260280d06ed7fb"}, "peaks": [[52.088699, 35.0], [59.0126, 243.0], [60.4823, 31.0], [71.012497, 305.0], [72.199898, 37.0], [73.028099, 59.0], [75.0075, 999.0], [85.028099, 66.0], [87.1847, 38.0], [89.0233, 284.0], [97.028, 77.0], [101.023399, 263.0], [108.489502, 41.0], [110.870903, 34.0], [113.023201, 308.0], [115.002602, 146.0], [117.018501, 116.0], [118.237999, 36.0], [119.033897, 82.0], [125.023399, 161.0], [127.334503, 37.0], [131.034195, 49.0], [143.033997, 104.0], [151.025604, 81.0], [161.044693, 100.0], [179.055695, 84.0], [203.331604, 46.0], [219.0513, 63.0], [221.066498, 81.0], [280.440887, 40.0], [348.888794, 42.0], [393.364807, 37.0], [457.162811, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 642.3286 Da; putative annotation: (2E,6E,10E)-14-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid; putative formula: C32H50O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348086", "EXTRACTSCAN": "26547", "SCANS": "26547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac4-9507000010-7a8bf1ea860f9e898c86"}, "peaks": [[54.957901, 107.0], [59.014099, 999.0], [60.9594, 121.0], [63.383701, 102.0], [70.338898, 128.0], [71.014397, 322.0], [73.029999, 265.0], [83.014503, 121.0], [87.009697, 95.0], [89.025002, 459.0], [101.025101, 413.0], [113.025002, 157.0], [119.036102, 274.0], [148.060196, 92.0], [150.9505, 106.0], [161.045593, 132.0], [165.936401, 108.0], [187.135101, 250.0], [310.995392, 101.0], [331.178192, 577.0], [349.188385, 831.0], [370.013611, 95.0], [391.19809, 610.0], [495.141113, 153.0], [530.673279, 99.0], [707.437683, 117.0], [743.592896, 111.0], [821.316589, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 73.0251 Da; putative annotation: N/A; putative formula: CH3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:13357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348087", "EXTRACTSCAN": "26548", "SCANS": "26548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9400400000-6d65235900f9eb034161"}, "peaks": [[41.591099, 25.0], [46.239799, 44.0], [48.596199, 29.0], [54.056702, 29.0], [59.009102, 48.0], [59.014, 690.0], [60.017601, 125.0], [60.021702, 25.0], [71.014099, 238.0], [72.0177, 40.0], [85.029404, 64.0], [89.024498, 365.0], [90.027496, 136.0], [97.817299, 26.0], [101.024498, 241.0], [102.027901, 56.0], [108.1064, 30.0], [113.025002, 93.0], [114.027901, 49.0], [119.035004, 131.0], [120.038803, 34.0], [125.023903, 65.0], [126.028198, 28.0], [143.035004, 29.0], [161.047897, 35.0], [162.050003, 29.0], [171.393799, 26.0], [179.056198, 101.0], [180.058594, 57.0], [231.470795, 28.0], [236.086105, 64.0], [254.095993, 48.0], [416.149811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 76.0678 Da; putative annotation: N/A; putative formula: C7H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F2:scan:1016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348088", "EXTRACTSCAN": "26549", "SCANS": "26549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4590000000-50eaec1225d2033a11ef"}, "peaks": [[50.892799, 77.0], [55.356602, 90.0], [59.013, 129.0], [71.013199, 132.0], [71.1231, 86.0], [75.051201, 93.0], [89.024002, 266.0], [90.779198, 109.0], [101.0243, 85.0], [113.024902, 103.0], [113.488098, 110.0], [137.097794, 104.0], [151.368805, 115.0], [163.113693, 156.0], [170.631897, 110.0], [181.123993, 490.0], [183.644196, 100.0], [207.1026, 676.0], [207.139099, 101.0], [223.202698, 114.0], [224.725296, 117.0], [224.835907, 104.0], [225.113602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Ile (delta mass: 42.0109 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:29:scan:2031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348089", "EXTRACTSCAN": "26550", "SCANS": "26550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0910000000-68b41b17c7092950f240"}, "peaks": [[58.028702, 23.0], [82.065102, 27.0], [126.091499, 20.0], [129.1026, 16.0], [130.007797, 20.0], [130.086395, 999.0], [154.086594, 191.0], [182.154602, 37.0], [199.032196, 12.0], [199.181107, 744.0], [241.1922, 52.0], [243.171402, 56.0], [285.18219, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 657.5837 Da; putative annotation: N/A; putative formula: C46H75NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "836.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348090", "EXTRACTSCAN": "26551", "SCANS": "26551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9500001000-c5d75e219546a6db2296"}, "peaks": [[59.012699, 819.0], [70.936798, 55.0], [71.012802, 548.0], [72.991898, 15.0], [73.028397, 17.0], [78.958, 32.0], [85.028503, 39.0], [87.007797, 41.0], [89.023499, 999.0], [95.012802, 25.0], [101.023598, 719.0], [113.023804, 293.0], [119.034401, 344.0], [131.034607, 50.0], [143.034805, 81.0], [149.045303, 28.0], [152.995804, 68.0], [161.0457, 44.0], [179.056, 85.0], [255.231903, 18.0], [282.280212, 77.0], [283.264404, 108.0], [284.267395, 50.0], [285.269287, 17.0], [309.315704, 74.0], [355.321899, 37.0], [380.350891, 23.0], [620.60022, 404.0], [638.610901, 109.0], [800.664429, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid (delta mass: 447.15 Da; putative annotation: N/A; putative formula: C28H22N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "893.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_RA2_01_2964:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348091", "EXTRACTSCAN": "26552", "SCANS": "26552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0690100000-70957595e8373a7e3693"}, "peaks": [[100.005096, 175.0], [105.035202, 17.0], [133.066406, 53.0], [144.029205, 129.0], [149.023804, 166.0], [151.075607, 113.0], [162.090698, 16.0], [167.034607, 136.0], [177.055801, 115.0], [190.083603, 12.0], [195.065399, 60.0], [208.096802, 18.0], [234.077301, 37.0], [234.114304, 39.0], [252.088593, 224.0], [253.092804, 13.0], [296.11441, 999.0], [297.118286, 107.0], [446.146515, 153.0], [447.152496, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380872-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid (delta mass: 418.0898 Da; putative annotation: N/A; putative formula: C15H23N4O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C3_GC3_01_3306:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348092", "EXTRACTSCAN": "26553", "SCANS": "26553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uec-0940000000-329326ca3cf45d1ae9d0"}, "peaks": [[99.512398, 15.0], [103.007103, 13.0], [109.030998, 165.0], [118.9599, 13.0], [123.046501, 159.0], [134.036301, 44.0], [137.0681, 12.0], [147.047806, 33.0], [151.041107, 43.0], [161.019699, 17.0], [163.041306, 96.0], [165.055099, 234.0], [173.024597, 36.0], [174.039703, 15.0], [175.041702, 17.0], [177.021698, 30.0], [178.025803, 25.0], [179.0354, 36.0], [181.051697, 791.0], [182.055496, 38.0], [189.023193, 68.0], [191.035599, 569.0], [193.053299, 64.0], [193.125595, 18.0], [195.035797, 28.0], [209.0439, 45.0], [210.053101, 16.0], [217.057205, 13.0], [235.025894, 75.0], [236.027603, 12.0], [253.037704, 999.0], [253.105301, 11.0], [254.041397, 44.0], [255.025894, 12.0], [271.045898, 51.0], [284.030396, 18.0], [285.05069, 13.0], [447.0914, 106.0], [448.104492, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 400.283 Da; putative annotation: N/A; putative formula: C23H44OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:2677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348093", "EXTRACTSCAN": "26554", "SCANS": "26554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg1-4190000000-fe47c086177a9f6b1db3"}, "peaks": [[59.011799, 46.0], [59.013302, 603.0], [59.706902, 10.0], [68.652397, 29.0], [68.654297, 100.0], [71.013496, 43.0], [73.029198, 33.0], [78.918602, 17.0], [89.024498, 253.0], [96.874199, 15.0], [101.024696, 90.0], [113.024597, 87.0], [116.928596, 31.0], [119.035103, 52.0], [133.050705, 15.0], [143.035202, 14.0], [148.909607, 11.0], [157.050705, 20.0], [161.0457, 64.0], [179.056396, 21.0], [235.082596, 284.0], [235.094406, 10.0], [253.079498, 17.0], [253.093201, 999.0], [253.106903, 18.0], [255.233597, 69.0], [269.249207, 35.0], [279.233307, 188.0], [295.103912, 253.0], [297.243896, 437.0], [502.256287, 10.0], [579.197815, 11.0], [579.282593, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 9.9859 Da; putative annotation: N/A; putative formula: C15H24N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_D6_n:scan:25", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348094", "EXTRACTSCAN": "26555", "SCANS": "26555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-2890000000-423985360ee71a044b74"}, "peaks": [[52.1828, 24.0], [57.431702, 26.0], [62.826599, 29.0], [63.7094, 26.0], [65.9972, 45.0], [71.007301, 30.0], [72.883598, 30.0], [76.4599, 31.0], [86.1241, 30.0], [90.005501, 33.0], [90.008598, 103.0], [110.827103, 36.0], [116.043999, 35.0], [133.014297, 39.0], [135.030197, 149.0], [144.030807, 31.0], [154.996704, 95.0], [156.106201, 30.0], [159.203506, 31.0], [184.023605, 999.0], [189.011093, 39.0], [200.018799, 51.0], [202.034302, 193.0], [210.003403, 310.0], [228.014008, 960.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE30 (delta mass: 69.0316 Da; putative annotation: N/A; putative formula: C2H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:27_0_M_Control_OBA_C3_Neg:scan:3857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348095", "EXTRACTSCAN": "26556", "SCANS": "26556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-2900000000-0ea55b4790941eed916c"}, "peaks": [[70.028603, 46.0], [71.012199, 144.0], [81.044502, 80.0], [82.039597, 229.0], [83.023598, 238.0], [84.043999, 62.0], [89.023102, 65.0], [90.996803, 328.0], [91.028503, 95.0], [95.023697, 162.0], [96.007797, 136.0], [96.055099, 58.0], [97.039398, 110.0], [106.039803, 157.0], [107.024002, 50.0], [107.049202, 56.0], [108.055397, 125.0], [109.039299, 443.0], [110.023399, 56.0], [110.034599, 100.0], [111.0186, 82.0], [118.028503, 88.0], [118.039902, 237.0], [119.023804, 61.0], [119.031403, 94.0], [121.0504, 60.0], [122.035004, 90.0], [122.957901, 127.0], [124.050499, 46.0], [125.034401, 62.0], [134.034607, 126.0], [134.966705, 143.0], [134.986603, 505.0], [135.043594, 104.0], [135.0802, 999.0], [136.050705, 197.0], [137.034805, 90.0], [137.045303, 90.0], [149.045303, 81.0], [150.952805, 236.0], [152.045502, 172.0], [161.045395, 63.0], [164.009995, 81.0], [175.187195, 45.0], [178.814194, 55.0], [178.957108, 53.0], [178.977295, 65.0], [179.034103, 70.0], [179.056702, 86.0], [179.070099, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00586 Quercitrin (delta mass: 276.2086 Da; putative annotation: N/A; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:12332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348096", "EXTRACTSCAN": "26557", "SCANS": "26557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0139000000-197693686d991c83c451"}, "peaks": [[59.013199, 42.0], [71.013199, 21.0], [89.024101, 32.0], [91.913696, 22.0], [101.0242, 20.0], [113.0243, 17.0], [119.0354, 14.0], [142.2677, 10.0], [151.003693, 74.0], [152.007202, 13.0], [152.995804, 11.0], [163.003799, 12.0], [171.102905, 19.0], [178.998993, 50.0], [181.048294, 15.0], [216.755005, 10.0], [226.027496, 11.0], [243.029602, 25.0], [254.022202, 22.0], [255.0298, 74.0], [271.024689, 214.0], [272.029694, 35.0], [275.201813, 14.0], [279.233002, 61.0], [293.212494, 79.0], [294.216003, 11.0], [300.027405, 999.0], [301.033813, 289.0], [302.037689, 33.0], [327.216187, 21.0], [397.135315, 20.0], [463.086212, 13.0], [637.630493, 11.0], [657.190186, 11.0], [704.203491, 10.0], [723.305725, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 765.6544 Da; putative annotation: N/A; putative formula: C52H83N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "944.711000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_E_2_NEG_C18:scan:11123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348097", "EXTRACTSCAN": "26558", "SCANS": "26558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9500000000-1ac0b1e9f423fdb0f7b6"}, "peaks": [[52.007, 99.0], [59.013599, 999.0], [60.2402, 83.0], [60.317902, 95.0], [63.235802, 99.0], [71.013603, 591.0], [73.029297, 112.0], [85.029602, 132.0], [89.0242, 766.0], [101.024101, 494.0], [113.024597, 361.0], [119.035004, 261.0], [125.326202, 105.0], [161.045395, 123.0], [178.284805, 113.0], [179.057007, 198.0], [239.8685, 107.0], [364.359589, 137.0], [556.328186, 110.0], [599.592529, 91.0], [805.183472, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Furanpropanoic acid, 3-carboxy-4-methyl-5-propyl- (delta mass: 32.0266 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep3:scan:1842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348098", "EXTRACTSCAN": "26559", "SCANS": "26559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0930000000-2b1c060d5d55211ce31c"}, "peaks": [[59.013302, 18.0], [68.352898, 12.0], [68.355003, 11.0], [73.029198, 33.0], [95.0867, 14.0], [97.066002, 20.0], [99.009003, 12.0], [139.076599, 13.0], [149.097305, 27.0], [151.1129, 999.0], [163.076599, 17.0], [166.992706, 25.0], [167.107895, 23.0], [186.998703, 19.0], [191.071396, 11.0], [193.086502, 11.0], [195.102798, 395.0], [195.138702, 14.0], [209.155106, 20.0], [227.072205, 14.0], [227.1082, 30.0], [227.129303, 14.0], [227.144699, 10.0], [227.165695, 45.0], [235.134598, 17.0], [239.092697, 52.0], [253.144897, 48.0], [270.981903, 11.0], [271.0625, 16.0], [271.099304, 39.0], [271.118988, 37.0], [271.134308, 34.0], [271.155304, 137.0], [271.170593, 29.0], [271.191711, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 360.4744 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348099", "EXTRACTSCAN": "26560", "SCANS": "26560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054t-7923000000-9a274454b66673ef59ed"}, "peaks": [[58.004601, 105.0], [59.012501, 793.0], [67.017502, 43.0], [68.996803, 172.0], [69.033302, 314.0], [71.012497, 593.0], [72.9916, 78.0], [85.028297, 102.0], [87.007401, 39.0], [89.023102, 912.0], [95.012497, 83.0], [95.049004, 999.0], [96.052299, 41.0], [99.007301, 64.0], [101.023201, 803.0], [111.007599, 551.0], [113.023201, 349.0], [119.025597, 36.0], [119.033798, 339.0], [121.028503, 275.0], [123.043701, 71.0], [127.039001, 225.0], [139.002808, 380.0], [139.038895, 594.0], [143.033905, 70.0], [147.044098, 124.0], [149.023407, 817.0], [150.026306, 51.0], [153.054504, 110.0], [161.044601, 48.0], [165.054794, 103.0], [179.055603, 146.0], [179.069504, 37.0], [181.050095, 37.0], [191.033997, 107.0], [195.066193, 56.0], [223.060898, 268.0], [275.056702, 238.0], [275.092712, 860.0], [275.122711, 46.0], [276.060913, 42.0], [276.096313, 101.0], [307.082397, 850.0], [308.085114, 94.0], [327.087097, 93.0], [345.098114, 148.0], [377.123993, 557.0], [378.127808, 94.0], [403.122314, 109.0], [539.177917, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 94.0782 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:50_EPA_acid_H2O2_KOH_phosphite:scan:1168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348100", "EXTRACTSCAN": "26561", "SCANS": "26561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9610000000-4509a653aebb3e0750a6"}, "peaks": [[44.207401, 11.0], [44.225101, 12.0], [44.7033, 11.0], [44.8382, 14.0], [50.409901, 12.0], [55.763302, 12.0], [57.034401, 31.0], [58.005798, 44.0], [59.013599, 999.0], [59.0154, 33.0], [60.7967, 12.0], [64.095497, 13.0], [71.013702, 256.0], [73.029297, 45.0], [73.602203, 12.0], [75.513901, 16.0], [105.309196, 14.0], [105.738403, 13.0], [108.959198, 13.0], [111.077698, 14.0], [111.081299, 181.0], [114.031998, 140.0], [121.102097, 19.0], [125.096802, 20.0], [129.026703, 13.0], [138.447205, 12.0], [139.112595, 26.0], [145.102097, 45.0], [153.091995, 46.0], [163.112793, 77.0], [173.467499, 18.0], [181.123306, 155.0], [183.1026, 208.0], [191.327606, 13.0], [205.999603, 14.0], [207.101303, 17.0], [215.092606, 18.0], [225.113098, 68.0], [225.729599, 16.0], [230.620804, 12.0], [243.123993, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 432.1056 Da; putative annotation: N/A; putative formula: C21H20O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "630.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:52_1_clavu_PB_SAMPLE_WT_SY_7_H3_Neg:scan:2758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348101", "EXTRACTSCAN": "26562", "SCANS": "26562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-e57597171b844cc80808"}, "peaks": [[71.012398, 70.0], [81.032997, 54.0], [82.028198, 330.0], [84.0075, 25.0], [84.0439, 34.0], [85.028, 62.0], [89.022903, 57.0], [89.776604, 16.0], [90.026001, 16.0], [92.049103, 51.0], [94.028397, 97.0], [101.022499, 25.0], [107.036102, 39.0], [108.0439, 891.0], [109.027901, 37.0], [110.023003, 43.0], [110.059601, 62.0], [111.043602, 18.0], [112.038803, 254.0], [113.022499, 26.0], [124.0149, 21.0], [124.038696, 84.0], [126.054802, 55.0], [128.033707, 28.0], [130.086502, 22.0], [136.039001, 999.0], [145.592606, 16.0], [175.039902, 26.0], [178.369293, 16.0], [180.101898, 22.0], [198.040207, 178.0], [267.341095, 16.0], [325.093292, 68.0], [422.209198, 24.0], [541.483521, 24.0], [584.262512, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 609.4685 Da; putative annotation: N/A; putative formula: C30H59N9O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "788.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Sept_m16:scan:1836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348102", "EXTRACTSCAN": "26563", "SCANS": "26563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9353100000-4abf808ff2afed976d51"}, "peaks": [[59.008701, 738.0], [69.514297, 106.0], [71.0084, 407.0], [72.988197, 22.0], [73.024498, 17.0], [78.954803, 999.0], [85.026199, 59.0], [87.005997, 16.0], [87.042503, 16.0], [89.021599, 357.0], [95.012604, 16.0], [96.968697, 73.0], [101.023499, 231.0], [113.023598, 138.0], [119.034103, 164.0], [131.034195, 17.0], [140.010803, 101.0], [143.034103, 49.0], [152.995193, 374.0], [161.0448, 21.0], [179.056107, 90.0], [196.037994, 48.0], [214.047699, 16.0], [229.195999, 18.0], [253.2164, 13.0], [255.233093, 113.0], [279.233398, 77.0], [281.249115, 620.0], [281.283997, 96.0], [282.251312, 101.0], [283.266296, 596.0], [284.270508, 101.0], [303.233002, 56.0], [327.233398, 480.0], [327.29129, 54.0], [328.236389, 80.0], [329.247894, 46.0], [382.333191, 277.0], [383.335907, 62.0], [417.242615, 40.0], [419.256897, 171.0], [420.260986, 50.0], [437.267487, 60.0], [478.296295, 36.0], [524.278381, 61.0], [525.283875, 12.0], [701.51532, 155.0], [702.520813, 54.0], [788.523315, 50.0], [788.637085, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 331.1247 Da; putative annotation: N/A; putative formula: C11H21N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098400_n:scan:781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348103", "EXTRACTSCAN": "26564", "SCANS": "26564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9420000000-43b9278c04052826f60c"}, "peaks": [[59.012402, 529.0], [60.015701, 105.0], [61.016602, 104.0], [61.799198, 31.0], [63.659, 33.0], [71.012398, 621.0], [72.015701, 113.0], [73.016602, 82.0], [73.028, 67.0], [79.333801, 32.0], [89.023003, 999.0], [90.026398, 199.0], [91.027199, 164.0], [92.030502, 59.0], [97.028198, 108.0], [98.031601, 51.0], [99.007401, 161.0], [100.010696, 62.0], [101.011299, 64.0], [101.023003, 120.0], [113.023201, 101.0], [114.026497, 50.0], [114.895401, 37.0], [115.038902, 52.0], [125.023102, 312.0], [126.026497, 219.0], [127.028397, 96.0], [131.033707, 109.0], [133.0383, 33.0], [149.044601, 60.0], [153.018295, 48.0], [154.022003, 42.0], [155.022903, 39.0], [168.042206, 116.0], [169.044907, 109.0], [170.047394, 50.0], [183.065598, 66.0], [184.068497, 55.0], [206.876907, 37.0], [210.283096, 39.0], [233.066696, 152.0], [234.069794, 161.0], [235.070694, 190.0], [236.074707, 118.0], [241.197693, 40.0], [294.091797, 59.0], [295.092712, 138.0], [296.09671, 100.0], [314.839294, 45.0], [327.467194, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 521.3191 Da; putative annotation: N/A; putative formula: C30H43N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "700.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample12_1295_Pellet_1_3LNEG:scan:4000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348104", "EXTRACTSCAN": "26565", "SCANS": "26565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7593200000-a6fae94f71144b08d4c6"}, "peaks": [[52.3414, 39.0], [58.3652, 42.0], [59.012798, 470.0], [60.015999, 54.0], [71.012703, 387.0], [72.016098, 48.0], [73.017303, 47.0], [73.028503, 53.0], [85.028397, 57.0], [87.007599, 45.0], [87.5849, 38.0], [89.023399, 539.0], [90.026802, 101.0], [91.027603, 82.0], [101.023399, 462.0], [102.027, 110.0], [103.027702, 63.0], [113.023499, 150.0], [119.033997, 126.0], [123.724297, 39.0], [125.023499, 111.0], [125.9533, 46.0], [129.517899, 41.0], [132.724197, 43.0], [143.034393, 57.0], [155.292999, 47.0], [161.045197, 82.0], [218.360001, 43.0], [235.082397, 76.0], [236.0858, 68.0], [253.217499, 619.0], [254.220505, 999.0], [255.223999, 379.0], [256.22641, 143.0], [262.500702, 45.0], [303.162292, 99.0], [305.0914, 46.0], [397.135315, 142.0], [398.137787, 205.0], [399.140503, 332.0], [400.142487, 234.0], [416.147095, 92.0], [417.151886, 126.0], [418.1539, 111.0], [546.812073, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 162.972 Da; putative annotation: N/A; putative formula: C7HNO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_W:scan:677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348105", "EXTRACTSCAN": "26566", "SCANS": "26566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-ce913f52bf16b8eba7f7"}, "peaks": [[57.033798, 32.0], [59.013199, 146.0], [71.013298, 85.0], [73.0289, 11.0], [75.008202, 77.0], [85.029099, 417.0], [87.0084, 43.0], [89.024101, 27.0], [95.013603, 144.0], [99.008499, 165.0], [103.003304, 63.0], [113.024399, 733.0], [115.003899, 26.0], [117.019203, 70.0], [129.018997, 48.0], [162.056198, 999.0], [163.060196, 27.0], [175.025101, 115.0], [248.001495, 12.0], [337.149109, 12.0], [338.088409, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 356.0727 Da; putative annotation: N/A; putative formula: C20H20S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048165TP84_1Philic_P3b10_01_14258:scan:1784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348106", "EXTRACTSCAN": "26567", "SCANS": "26567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-4143e056a0a0bd8f5e1e"}, "peaks": [[32.980099, 16.0], [74.006798, 95.0], [76.003304, 32.0], [94.980797, 12.0], [117.036697, 16.0], [127.086899, 16.0], [129.054306, 17.0], [139.977295, 16.0], [158.057404, 13.0], [166.016205, 16.0], [170.9832, 14.0], [171.040894, 10.0], [171.060303, 83.0], [172.065002, 11.0], [174.034103, 23.0], [192.049103, 999.0], [192.160095, 11.0], [192.372696, 14.0], [192.390594, 12.0], [192.636993, 12.0], [192.664703, 21.0], [192.765701, 11.0], [192.970093, 14.0], [193.051193, 137.0], [193.597107, 10.0], [194.045502, 40.0], [195.049393, 12.0], [255.1129, 27.0], [289.103394, 94.0], [290.108795, 17.0], [291.111603, 12.0], [294.079407, 13.0], [333.092194, 53.0], [334.097504, 11.0], [335.895508, 13.0], [354.180603, 10.0], [355.071899, 17.0], [530.140015, 11.0], [548.125305, 21.0], [604.995117, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 516.3439 Da; putative annotation: N/A; putative formula: C35H50O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348107", "EXTRACTSCAN": "26568", "SCANS": "26568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5900200000-4d0bc404842182dece07"}, "peaks": [[57.033199, 74.0], [59.012501, 272.0], [61.9869, 35.0], [70.867996, 27.0], [71.012199, 64.0], [72.991501, 82.0], [73.028, 35.0], [75.126999, 31.0], [75.147301, 32.0], [85.028, 686.0], [87.007202, 91.0], [89.023003, 31.0], [95.012398, 125.0], [99.0075, 36.0], [103.002296, 51.0], [111.007301, 62.0], [113.023102, 999.0], [113.0289, 16.0], [114.026604, 51.0], [115.002403, 49.0], [116.927002, 34.0], [117.018097, 115.0], [121.529404, 28.0], [133.028198, 57.0], [135.0439, 489.0], [135.832306, 30.0], [161.023102, 327.0], [169.813904, 32.0], [175.0233, 52.0], [179.033997, 201.0], [193.049393, 44.0], [197.045593, 66.0], [233.350403, 36.0], [435.743408, 34.0], [439.320892, 585.0], [440.320709, 43.0], [588.738281, 43.0], [589.053528, 32.0], [630.5, 34.0], [647.15387, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 542.3098 Da; putative annotation: N/A; putative formula: C29H50O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.366000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_27_st2a_Amb_1h_5ul_ddms2:scan:5877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348108", "EXTRACTSCAN": "26569", "SCANS": "26569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9541010000-e4bac9d35c44a650fb2a"}, "peaks": [[53.085602, 65.0], [57.033501, 71.0], [59.012699, 886.0], [59.273499, 59.0], [62.085999, 67.0], [67.223396, 59.0], [71.012802, 526.0], [73.028397, 75.0], [80.760002, 59.0], [83.012604, 73.0], [85.028397, 81.0], [87.007797, 76.0], [89.0233, 384.0], [97.028397, 101.0], [99.917297, 61.0], [101.0233, 385.0], [112.555496, 66.0], [113.0233, 178.0], [119.033897, 129.0], [125.023201, 122.0], [126.783096, 65.0], [132.157104, 61.0], [138.786804, 61.0], [143.118103, 64.0], [153.313202, 65.0], [157.447296, 58.0], [163.399597, 70.0], [165.623596, 61.0], [179.055405, 90.0], [184.592194, 59.0], [193.024399, 80.0], [221.066193, 67.0], [226.923599, 71.0], [235.082397, 66.0], [277.21701, 999.0], [317.276001, 61.0], [342.708405, 64.0], [365.165192, 72.0], [375.360809, 75.0], [397.134613, 218.0], [415.145294, 90.0], [454.56311, 65.0], [464.352203, 72.0], [512.931702, 65.0], [533.792114, 64.0], [538.291199, 73.0], [570.623718, 66.0], [576.531921, 69.0], [588.337219, 80.0], [669.154175, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-Glu-Cys (delta mass: 212.1412 Da; putative annotation: N/A; putative formula: C12H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:2401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348109", "EXTRACTSCAN": "26570", "SCANS": "26570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0910000000-f03416db93d37aee14e8"}, "peaks": [[59.012699, 18.0], [85.028297, 15.0], [86.023697, 126.0], [96.959099, 14.0], [109.0644, 15.0], [120.011597, 188.0], [127.050903, 16.0], [127.086601, 162.0], [128.034393, 999.0], [128.042801, 18.0], [136.459, 14.0], [153.065704, 63.0], [171.076996, 520.0], [179.045197, 16.0], [200.414093, 13.0], [215.067001, 37.0], [221.514496, 43.0], [231.043503, 68.0], [249.054993, 181.0], [282.454407, 14.0], [373.205994, 13.0], [417.193207, 14.0], [429.016693, 13.0], [431.480408, 12.0], [461.154785, 16.0], [461.211914, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU067755 2,4,5-Trichlorophenol (delta mass: 84.021 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089688:DOM_Interlab_LCMS_Lab13_A15M_Neg_MS2_rep2_raw:scan:3580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348110", "EXTRACTSCAN": "26571", "SCANS": "26571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1390000000-470980d399184a191240"}, "peaks": [[59.195499, 79.0], [63.101799, 78.0], [68.900002, 78.0], [87.204102, 74.0], [89.319099, 84.0], [95.495499, 92.0], [96.847397, 87.0], [101.021202, 85.0], [107.407097, 79.0], [130.991898, 145.0], [173.376602, 370.0], [178.990295, 134.0], [192.988998, 155.0], [206.985306, 431.0], [218.986893, 101.0], [230.986496, 98.0], [238.9935, 150.0], [242.704498, 83.0], [242.961807, 999.0], [259.000793, 91.0], [278.987213, 346.0], [279.004395, 172.0], [279.162811, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 526.4791 Da; putative annotation: N/A; putative formula: C26H58N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.535000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:POOLED_QC_NEG_2:scan:6507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348111", "EXTRACTSCAN": "26572", "SCANS": "26572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-9582000100-213ba656e62191d9a6bb"}, "peaks": [[50.597599, 111.0], [59.013802, 999.0], [59.301899, 95.0], [59.569901, 95.0], [71.013901, 482.0], [78.959297, 142.0], [86.4888, 84.0], [89.0242, 917.0], [90.027802, 101.0], [101.024498, 611.0], [101.641098, 91.0], [102.027702, 96.0], [113.024696, 284.0], [119.034897, 473.0], [140.866501, 95.0], [152.995697, 129.0], [154.712204, 106.0], [192.695999, 96.0], [211.205994, 256.0], [212.210907, 98.0], [227.201508, 115.0], [239.201797, 402.0], [240.205307, 447.0], [241.2164, 191.0], [253.2173, 666.0], [254.220795, 413.0], [255.227905, 219.0], [312.254913, 470.0], [313.256195, 447.0], [543.479614, 112.0], [617.493286, 105.0], [624.989319, 110.0], [705.4375, 153.0], [705.562012, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 62.7011 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348112", "EXTRACTSCAN": "26573", "SCANS": "26573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4619000000-4dbe2adbfbf670023551"}, "peaks": [[59.012501, 246.0], [61.016701, 10.0], [61.9869, 97.0], [66.173897, 12.0], [71.012398, 63.0], [87.0075, 11.0], [89.022903, 183.0], [90.026398, 28.0], [91.027199, 39.0], [101.023102, 69.0], [102.026299, 10.0], [103.0271, 12.0], [113.023399, 48.0], [114.026703, 14.0], [119.0336, 86.0], [120.037102, 20.0], [121.028099, 116.0], [121.037903, 29.0], [123.0439, 69.0], [131.0336, 14.0], [143.034103, 37.0], [144.037292, 10.0], [145.038101, 16.0], [149.044601, 12.0], [161.044907, 39.0], [162.047806, 15.0], [163.049194, 21.0], [179.055801, 174.0], [180.058807, 77.0], [181.059601, 141.0], [182.0634, 12.0], [267.233002, 15.0], [279.232208, 68.0], [281.247986, 55.0], [282.243896, 23.0], [282.252899, 12.0], [283.265411, 63.0], [312.253998, 16.0], [341.108398, 134.0], [342.111511, 133.0], [343.113098, 999.0], [344.115997, 124.0], [359.259888, 13.0], [403.192413, 13.0], [403.246613, 40.0], [403.357086, 33.0], [404.25, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Iodo-7-methoxy-1H-pyrrolo[2,3-c]pyridine (delta mass: 48.0601 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:14:scan:3393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348113", "EXTRACTSCAN": "26574", "SCANS": "26574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-0539000000-2b81a498581fcd13f386"}, "peaks": [[77.5196, 18.0], [78.959702, 22.0], [112.987198, 117.0], [121.402496, 27.0], [126.9058, 880.0], [146.961197, 107.0], [174.9543, 105.0], [195.336502, 20.0], [218.930298, 138.0], [219.963501, 26.0], [220.458893, 22.0], [220.972107, 97.0], [230.998199, 20.0], [262.983704, 48.0], [263.978394, 305.0], [270.720093, 25.0], [272.943115, 120.0], [279.0, 28.0], [290.964294, 25.0], [305.989197, 999.0], [320.963715, 530.0], [321.012604, 444.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (.+/-.)-11-Nor-.DELTA.9-tetrahydrocannabinol-9-carboxylic acid (delta mass: 50.0003 Da; putative annotation: N/A; putative formula: CH-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-84_NEG:scan:1649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348114", "EXTRACTSCAN": "26575", "SCANS": "26575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-6eb159349a6fec2cd4d7"}, "peaks": [[167.070206, 20.0], [183.102005, 13.0], [206.260498, 13.0], [247.168396, 19.0], [251.128799, 15.0], [287.198914, 22.0], [291.158295, 12.0], [325.185486, 69.0], [331.189789, 65.0], [347.180389, 12.0], [349.199402, 999.0], [357.188904, 12.0], [375.183685, 29.0], [375.218811, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 661.6002 Da; putative annotation: N/A; putative formula: C42H79NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "840.656000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:12561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348115", "EXTRACTSCAN": "26576", "SCANS": "26576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9300200000-c315e65201fd64de4b70"}, "peaks": [[58.997601, 12.0], [59.012501, 999.0], [59.0149, 11.0], [59.015701, 12.0], [69.080902, 44.0], [69.085197, 37.0], [71.012497, 657.0], [72.043999, 10.0], [72.991699, 63.0], [73.028198, 23.0], [83.012703, 16.0], [84.020302, 16.0], [85.028099, 115.0], [87.007301, 19.0], [89.023102, 407.0], [89.028603, 17.0], [93.4086, 11.0], [95.012398, 42.0], [96.776497, 13.0], [96.7826, 18.0], [101.023102, 342.0], [113.023003, 194.0], [119.033401, 280.0], [131.033493, 33.0], [143.033798, 57.0], [149.044006, 16.0], [161.044296, 48.0], [179.055099, 129.0], [335.331909, 91.0], [363.326691, 13.0], [381.335907, 78.0], [406.367493, 16.0], [436.379211, 811.0], [437.381714, 19.0], [660.599426, 41.0], [678.602783, 96.0], [840.657288, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 29.0699 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060079:scan:3072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348116", "EXTRACTSCAN": "26577", "SCANS": "26577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0900000000-45f617e8f7a973083ee6"}, "peaks": [[74.196404, 29.0], [88.316597, 13.0], [95.115303, 13.0], [109.295601, 10.0], [118.976898, 46.0], [125.156601, 15.0], [128.019501, 72.0], [129.238297, 29.0], [130.794907, 13.0], [137.150696, 999.0], [138.158707, 65.0], [139.073502, 24.0], [140.122604, 16.0], [140.979706, 10.0], [143.138, 11.0], [146.156204, 12.0], [153.4133, 44.0], [154.143707, 147.0], [155.093094, 956.0], [156.106903, 99.0], [157.1492, 31.0], [158.137695, 44.0], [158.938904, 23.0], [169.073502, 15.0], [170.028702, 66.0], [171.091507, 113.0], [172.007401, 65.0], [173.041901, 40.0], [180.093307, 14.0], [181.000504, 269.0], [182.173492, 28.0], [199.139099, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of kaempferol-7-O-hexosyl(1-2)deoxyhexoside (delta mass: 33.9543 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.LWS3_neg:scan:4336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348117", "EXTRACTSCAN": "26578", "SCANS": "26578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0050090000-e4a8283fec392c6d37f7"}, "peaks": [[145.029907, 46.0], [151.002899, 13.0], [163.040298, 19.0], [227.034698, 32.0], [255.028, 40.0], [256.036987, 12.0], [257.0448, 25.0], [283.0242, 16.0], [284.033508, 408.0], [285.0401, 303.0], [286.044098, 48.0], [300.027191, 20.0], [317.023407, 11.0], [447.094086, 31.0], [593.130493, 999.0], [593.935425, 11.0], [594.131592, 300.0], [595.137695, 75.0], [596.138489, 13.0], [609.127808, 20.0], [613.105774, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 123.2472 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_MOCK_24HRS_2_Lipid_030_NEG_23Nov16_Precious_HSS-T3_A924:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348118", "EXTRACTSCAN": "26579", "SCANS": "26579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0390000000-ccc930a272f99165ddd1"}, "peaks": [[100.167503, 15.0], [139.194199, 33.0], [149.278702, 23.0], [154.157501, 200.0], [158.003403, 57.0], [163.089996, 17.0], [166.129303, 20.0], [167.237396, 42.0], [168.072296, 13.0], [177.204498, 47.0], [179.2509, 16.0], [181.008194, 19.0], [183.0961, 39.0], [193.292892, 13.0], [194.252594, 21.0], [196.110107, 22.0], [197.329193, 70.0], [199.110901, 28.0], [209.3815, 33.0], [218.372696, 10.0], [221.215607, 156.0], [222.171295, 11.0], [223.2379, 83.0], [224.071899, 107.0], [235.187805, 23.0], [236.254395, 19.0], [237.254501, 999.0], [237.874802, 44.0], [251.100204, 22.0], [254.340897, 124.0], [263.348694, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 663.4691 Da; putative annotation: N/A; putative formula: C42H65NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "842.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:Blank_NEG_1:scan:7274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348119", "EXTRACTSCAN": "26580", "SCANS": "26580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7690003300-aa45d9b9269241b7071e"}, "peaks": [[55.921001, 47.0], [59.013901, 610.0], [63.8018, 49.0], [67.483299, 45.0], [71.013802, 340.0], [89.024498, 452.0], [99.952698, 44.0], [101.024399, 314.0], [113.024696, 195.0], [119.035301, 302.0], [134.955505, 51.0], [150.475098, 48.0], [152.996002, 109.0], [158.917297, 54.0], [173.817795, 52.0], [176.7798, 45.0], [179.056793, 70.0], [214.272995, 44.0], [253.217407, 65.0], [278.249512, 106.0], [281.248596, 999.0], [282.251801, 559.0], [287.114685, 54.0], [309.316498, 118.0], [380.354614, 73.0], [438.395294, 88.0], [616.565491, 374.0], [634.578125, 261.0], [774.536926, 393.0], [796.636719, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 428.2078 Da; putative annotation: (Z)-2,6-dimethyl-7-(4-methyl-5-oxooxolan-2-yl)-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]hept-5-enoic acid; putative formula: C21H32O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:1049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348120", "EXTRACTSCAN": "26581", "SCANS": "26581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7349102000-96146e5f57f9fb966959"}, "peaks": [[59.014099, 551.0], [59.878399, 38.0], [66.631798, 36.0], [71.014198, 236.0], [85.030098, 60.0], [89.024803, 374.0], [101.024803, 251.0], [113.025101, 110.0], [119.035797, 144.0], [138.044098, 34.0], [179.056396, 53.0], [209.118698, 539.0], [212.545502, 36.0], [279.032196, 169.0], [306.981201, 44.0], [307.025787, 999.0], [308.034485, 112.0], [309.042786, 268.0], [327.054901, 51.0], [397.135986, 99.0], [415.14389, 75.0], [428.074005, 102.0], [429.083801, 99.0], [607.137512, 400.0], [607.255188, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 277.117 Da; putative annotation: N/A; putative formula: C12H23NO2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348121", "EXTRACTSCAN": "26582", "SCANS": "26582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-4900000000-6b3bd72744f2fc88813c"}, "peaks": [[51.275299, 133.0], [51.577499, 119.0], [54.480999, 114.0], [59.012901, 319.0], [71.012901, 281.0], [74.818001, 101.0], [89.0233, 757.0], [101.0233, 314.0], [109.948402, 142.0], [111.272697, 118.0], [113.023201, 226.0], [114.054802, 164.0], [116.070702, 999.0], [125.304901, 105.0], [128.034103, 234.0], [174.076599, 694.0], [179.054703, 127.0], [188.092102, 259.0], [191.055893, 207.0], [192.059296, 283.0], [221.691605, 123.0], [332.081696, 126.0], [396.700897, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4,5-Trimethoxyphenyl 6-O-pentopyranosyl-.beta.-D-glucopyranoside (delta mass: 68.0265 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096993_n:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348122", "EXTRACTSCAN": "26583", "SCANS": "26583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9520000000-362c8b65c8bae91f5d06"}, "peaks": [[50.020302, 24.0], [58.6917, 20.0], [59.009602, 33.0], [59.012402, 520.0], [62.3507, 26.0], [71.008698, 33.0], [71.012398, 631.0], [72.9916, 43.0], [73.028099, 58.0], [83.012299, 37.0], [85.028099, 71.0], [89.023003, 999.0], [95.012199, 27.0], [97.028099, 80.0], [97.999702, 452.0], [99.007401, 201.0], [101.023003, 208.0], [101.865898, 26.0], [111.0075, 38.0], [113.022903, 104.0], [115.038803, 72.0], [119.0336, 57.0], [121.971001, 27.0], [125.023201, 494.0], [131.033798, 146.0], [131.070404, 48.0], [139.000198, 41.0], [141.016006, 33.0], [143.033401, 47.0], [146.123703, 26.0], [149.044006, 95.0], [153.017303, 39.0], [168.041702, 126.0], [183.065704, 85.0], [191.056, 98.0], [203.071594, 42.0], [217.085098, 31.0], [233.066299, 357.0], [247.098206, 31.0], [262.122192, 96.0], [293.088104, 490.0], [315.067108, 36.0], [340.6026, 31.0], [447.453308, 32.0], [527.181274, 75.0], [545.186279, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 213.1153 Da; putative annotation: N/A; putative formula: C14H15NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:4059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348123", "EXTRACTSCAN": "26584", "SCANS": "26584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-1501090000-923d3aa9b1826db18a61"}, "peaks": [[59.014599, 138.0], [71.018303, 10.0], [73.029503, 87.0], [89.025902, 117.0], [97.028999, 85.0], [101.024002, 386.0], [112.037399, 39.0], [115.041199, 23.0], [119.0326, 14.0], [125.022499, 42.0], [127.0513, 14.0], [143.035797, 44.0], [145.094498, 60.0], [149.046997, 30.0], [161.046799, 880.0], [171.078201, 36.0], [179.050201, 50.0], [179.062607, 83.0], [187.109604, 34.0], [221.068298, 92.0], [263.071289, 60.0], [323.097992, 145.0], [341.105713, 69.0], [383.122803, 224.0], [443.134186, 52.0], [466.231812, 54.0], [494.157898, 110.0], [510.271698, 385.0], [536.218323, 136.0], [536.23877, 86.0], [545.169922, 535.0], [554.171387, 87.0], [554.216675, 999.0], [554.27478, 540.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 499.463 Da; putative annotation: N/A; putative formula: C31H57N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.488000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348124", "EXTRACTSCAN": "26585", "SCANS": "26585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9510001000-ddd6db06eef8be8ce0a5"}, "peaks": [[50.781601, 52.0], [51.8116, 61.0], [57.033501, 111.0], [58.256901, 56.0], [59.012798, 224.0], [65.167, 60.0], [65.169403, 53.0], [65.263802, 58.0], [65.432899, 56.0], [70.898499, 68.0], [71.012703, 681.0], [72.991997, 171.0], [74.122597, 63.0], [75.007797, 177.0], [77.382202, 64.0], [77.384598, 75.0], [80.945503, 64.0], [85.028503, 656.0], [87.007797, 175.0], [87.293404, 61.0], [89.023399, 111.0], [95.012901, 95.0], [98.093002, 68.0], [99.007896, 143.0], [111.007896, 126.0], [112.984703, 203.0], [113.023399, 999.0], [116.367203, 60.0], [129.018707, 126.0], [135.080093, 64.0], [139.002701, 90.0], [145.019699, 61.0], [169.159103, 86.0], [175.024307, 77.0], [209.794601, 234.0], [217.029007, 68.0], [262.2547, 71.0], [263.815887, 73.0], [282.280487, 73.0], [298.734894, 67.0], [303.494293, 67.0], [303.511108, 81.0], [607.304016, 59.0], [628.325989, 66.0], [674.486511, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLOSE (delta mass: 54.0105 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_13RZM_BESC-198-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run470:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348125", "EXTRACTSCAN": "26586", "SCANS": "26586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-08517aa7ab84c22de33b"}, "peaks": [[59.013199, 999.0], [71.013298, 70.0], [81.034401, 21.0], [83.013603, 14.0], [87.008598, 12.0], [95.013901, 20.0], [97.029404, 126.0], [99.045197, 15.0], [113.024498, 20.0], [115.040001, 47.0], [125.024597, 15.0], [143.034897, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 464.0531 Da; putative annotation: N/A; putative formula: C27H12O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:1031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348126", "EXTRACTSCAN": "26587", "SCANS": "26587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9600100000-2aabcb7ddc53eca31732"}, "peaks": [[59.009602, 76.0], [59.012402, 999.0], [71.012398, 573.0], [85.028, 99.0], [89.023003, 725.0], [101.023102, 571.0], [113.023102, 269.0], [119.033798, 346.0], [127.590897, 44.0], [129.118698, 46.0], [161.0233, 554.0], [233.679703, 55.0], [393.079895, 75.0], [437.065399, 132.0], [481.058289, 167.0], [552.61853, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 379.9752 Da; putative annotation: N/A; putative formula: C10H22OP2S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:10020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348127", "EXTRACTSCAN": "26588", "SCANS": "26588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-9300040000-dad212ed2c30249373ad"}, "peaks": [[55.017399, 28.0], [56.587898, 32.0], [57.033199, 133.0], [59.012501, 253.0], [61.9869, 41.0], [71.012398, 303.0], [72.991699, 208.0], [73.028, 61.0], [74.023201, 99.0], [75.007301, 731.0], [76.968399, 23.0], [78.957497, 23.0], [79.955803, 38.0], [83.012299, 37.0], [85.028, 780.0], [86.031403, 37.0], [87.007202, 111.0], [89.022903, 74.0], [94.978897, 37.0], [95.012299, 89.0], [96.958603, 83.0], [99.007301, 115.0], [101.022797, 36.0], [103.0019, 46.0], [112.014999, 33.0], [113.022903, 639.0], [114.026299, 38.0], [115.002098, 33.0], [117.017998, 40.0], [118.964798, 24.0], [129.018005, 34.0], [133.012894, 32.0], [154.994095, 38.0], [157.012497, 38.0], [175.023804, 68.0], [193.034897, 36.0], [197.006699, 55.0], [372.275909, 34.0], [389.270203, 27.0], [391.288391, 28.0], [413.218201, 37.0], [487.229706, 30.0], [509.275604, 999.0], [510.279694, 284.0], [511.283295, 72.0], [531.257019, 267.0], [532.259216, 91.0], [533.245728, 23.0], [535.253479, 34.0], [548.309998, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381073-01_C23H32O9_D-Glucitol, 1,5-anhydro-1-C-[2,6-dihydroxy-3-(methoxycarbonyl)-4-[(3Z,5Z)-3,5-nonadien-1-yl]phenyl]-, (1S)- (delta mass: 452.2052 Da; putative annotation: N/A; putative formula: C26H33N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A3_RA3_01_8253:scan:533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348128", "EXTRACTSCAN": "26589", "SCANS": "26589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0292700000-1b8927d48c3e309d79f6"}, "peaks": [[122.038696, 10.0], [145.068497, 20.0], [161.023605, 49.0], [162.031601, 138.0], [183.082794, 84.0], [190.028503, 19.0], [211.076401, 17.0], [227.144608, 14.0], [243.134201, 17.0], [271.137695, 50.0], [281.118286, 15.0], [299.129211, 999.0], [300.132202, 50.0], [317.137787, 71.0], [329.138397, 107.0], [331.155609, 97.0], [332.154114, 11.0], [361.168396, 14.0], [419.17099, 737.0], [420.17511, 91.0], [451.196991, 118.0], [452.201599, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 199.1892 Da; putative annotation: N/A; putative formula: C8H21N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:2632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348129", "EXTRACTSCAN": "26590", "SCANS": "26590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-51293f8d677ee81f9220"}, "peaks": [[80.051003, 11.0], [81.034897, 55.0], [82.030197, 305.0], [84.009499, 11.0], [84.045898, 36.0], [85.0299, 44.0], [92.051201, 46.0], [94.030502, 109.0], [95.014503, 14.0], [98.061996, 16.0], [107.038803, 36.0], [108.0466, 879.0], [109.030502, 20.0], [109.050003, 12.0], [110.025902, 32.0], [110.062302, 43.0], [111.046303, 14.0], [112.041603, 240.0], [124.040802, 71.0], [126.056503, 52.0], [134.024902, 12.0], [136.040298, 999.0], [137.044098, 15.0], [137.097, 36.0], [198.039505, 146.0], [198.112198, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 267.0247 Da; putative annotation: N/A; putative formula: C9H9N5OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348130", "EXTRACTSCAN": "26591", "SCANS": "26591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9634000000-e650112275e023c5da4c"}, "peaks": [[57.0341, 14.0], [58.005402, 17.0], [59.013199, 999.0], [60.016602, 97.0], [71.013397, 257.0], [72.016602, 47.0], [72.992798, 17.0], [73.029099, 42.0], [83.013702, 17.0], [85.029198, 67.0], [86.0326, 19.0], [89.0243, 114.0], [97.029503, 22.0], [101.024399, 115.0], [102.028198, 26.0], [113.024399, 73.0], [114.027901, 22.0], [119.034798, 44.0], [138.069107, 61.0], [139.071106, 35.0], [143.035706, 15.0], [151.004105, 23.0], [151.076294, 52.0], [152.084503, 81.0], [153.092194, 196.0], [154.095596, 146.0], [159.030197, 18.0], [161.025299, 17.0], [161.045593, 175.0], [162.049393, 61.0], [163.113403, 15.0], [179.056793, 22.0], [180.059402, 16.0], [205.123505, 81.0], [206.126694, 104.0], [223.133896, 96.0], [224.137695, 170.0], [244.033798, 22.0], [255.030396, 25.0], [256.034088, 33.0], [271.025391, 39.0], [272.02829, 96.0], [300.028687, 30.0], [301.033112, 102.0], [302.039093, 108.0], [385.186493, 65.0], [386.190399, 514.0], [446.082886, 87.0], [446.15271, 21.0], [446.211304, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 557.4647 Da; putative annotation: N/A; putative formula: C32H63NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.521000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098363_n:scan:2782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348131", "EXTRACTSCAN": "26592", "SCANS": "26592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9630100000-9a222e5b48f85dd6c21e"}, "peaks": [[59.012402, 802.0], [61.419899, 139.0], [71.012299, 393.0], [89.022903, 999.0], [92.2714, 168.0], [101.022797, 612.0], [103.535202, 168.0], [113.0233, 243.0], [119.0336, 329.0], [136.394394, 141.0], [163.958694, 163.0], [179.056305, 189.0], [220.635101, 177.0], [246.408905, 165.0], [257.32309, 164.0], [283.263489, 350.0], [438.393799, 311.0], [533.293518, 184.0], [736.523682, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 85.0528 Da; putative annotation: N/A; putative formula: C4H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092330:BLANK:scan:478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348132", "EXTRACTSCAN": "26593", "SCANS": "26593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9200000000-4a0bef5092b45f7eb684"}, "peaks": [[51.418701, 35.0], [55.017799, 53.0], [57.033298, 59.0], [58.028599, 329.0], [59.012402, 255.0], [60.786301, 41.0], [64.967499, 45.0], [67.391998, 44.0], [69.033302, 165.0], [71.012901, 74.0], [81.033203, 109.0], [83.012703, 157.0], [84.044296, 98.0], [85.028198, 197.0], [87.0075, 999.0], [92.430298, 80.0], [96.044197, 108.0], [97.028297, 246.0], [98.059799, 70.0], [99.851303, 44.0], [100.039398, 104.0], [108.044502, 116.0], [109.028397, 95.0], [110.059502, 45.0], [112.039398, 177.0], [116.133202, 44.0], [122.060097, 66.0], [126.054703, 98.0], [127.9823, 46.0], [138.054794, 83.0], [150.055405, 69.0], [212.496506, 50.0], [258.154297, 50.0], [322.115509, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 103.9257 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:1491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348133", "EXTRACTSCAN": "26594", "SCANS": "26594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900100000-ab4c9eb7852bd8ca1727"}, "peaks": [[78.918503, 429.0], [80.916496, 14.0], [81.034203, 71.0], [83.049896, 474.0], [93.034401, 70.0], [107.050201, 11.0], [108.021599, 12.0], [109.029503, 138.0], [111.045197, 23.0], [121.029503, 999.0], [123.045197, 259.0], [133.029404, 57.0], [135.045303, 53.0], [137.024506, 203.0], [155.035095, 199.0], [161.024506, 155.0], [179.035202, 25.0], [323.077515, 14.0], [405.118988, 149.0], [447.1297, 161.0], [527.155884, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 446.2148 Da; putative annotation: (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside; putative formula: C21H34O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:10270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348134", "EXTRACTSCAN": "26595", "SCANS": "26595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7921000000-638b6718c9695c5b7787"}, "peaks": [[50.3507, 58.0], [50.809898, 63.0], [53.1362, 64.0], [58.706001, 64.0], [59.0131, 314.0], [63.6516, 70.0], [64.871399, 58.0], [68.319397, 58.0], [68.395103, 66.0], [71.013199, 267.0], [71.473396, 68.0], [71.840599, 60.0], [72.8451, 58.0], [85.028999, 78.0], [85.352501, 64.0], [86.283096, 69.0], [89.024002, 317.0], [89.307503, 74.0], [89.978401, 70.0], [91.912201, 197.0], [96.147003, 68.0], [101.0242, 224.0], [103.382401, 71.0], [113.024498, 167.0], [127.725197, 64.0], [130.944199, 64.0], [141.2146, 68.0], [146.509506, 71.0], [161.045105, 86.0], [165.128494, 281.0], [169.014099, 105.0], [180.973801, 80.0], [183.138901, 999.0], [184.142502, 143.0], [195.441101, 66.0], [221.800598, 78.0], [223.0625, 72.0], [227.129303, 164.0], [227.829193, 76.0], [235.082703, 79.0], [296.057007, 110.0], [316.821686, 74.0], [331.153992, 136.0], [375.872986, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179919-03!3-hydroxy-3-methyl-5-oxo-5-[[3,4,5-trihydroxy-6-[6-methoxy-2-oxo-3-(2-oxochromen-7-yl)oxychromen-7-yl]oxyoxan-2-yl]methoxy]pentanoic acid (delta mass: 658.1476 Da; putative annotation: N/A; putative formula: C38H26O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1315.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_RG3_01_3185:scan:270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348135", "EXTRACTSCAN": "26596", "SCANS": "26596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0109000000-cdc5bbb2e738ac9f6551"}, "peaks": [[99.045502, 30.0], [101.0252, 15.0], [125.023499, 62.0], [161.023697, 21.0], [163.0009, 17.0], [191.000198, 62.0], [203.055298, 23.0], [206.021698, 14.0], [305.0896, 88.0], [323.054413, 16.0], [336.028015, 245.0], [337.031403, 16.0], [351.051208, 999.0], [352.055908, 107.0], [393.06369, 40.0], [657.146301, 134.0], [658.150818, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 40.9885 Da; putative annotation: N/A; putative formula: CH-1NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:3318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348136", "EXTRACTSCAN": "26597", "SCANS": "26597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-9600000000-0bb78f40d9481e409aba"}, "peaks": [[15.8363, 31.0], [16.283501, 28.0], [16.366501, 28.0], [16.662001, 28.0], [16.681299, 28.0], [17.111401, 28.0], [17.2687, 28.0], [17.5509, 28.0], [19.826599, 28.0], [25.627899, 31.0], [30.851601, 31.0], [38.1035, 68.0], [38.266998, 47.0], [39.550098, 28.0], [40.013599, 28.0], [40.055599, 28.0], [41.270802, 81.0], [41.626202, 28.0], [41.645599, 28.0], [41.9981, 804.0], [42.021, 248.0], [42.126801, 43.0], [42.233101, 31.0], [42.522202, 28.0], [44.438702, 28.0], [44.458698, 28.0], [45.323799, 28.0], [52.864201, 31.0], [55.4874, 171.0], [71.554497, 31.0], [79.957497, 143.0], [80.965797, 121.0], [81.032997, 186.0], [92.0243, 137.0], [95.549103, 65.0], [95.689102, 56.0], [96.161797, 102.0], [98.085098, 31.0], [108.020599, 267.0], [108.356697, 81.0], [109.022499, 192.0], [109.0952, 65.0], [118.004204, 239.0], [118.018097, 56.0], [126.009903, 168.0], [132.217407, 31.0], [136.292099, 78.0], [138.603394, 37.0], [151.026093, 999.0], [151.156006, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 65.0203 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S1_W1:scan:796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348137", "EXTRACTSCAN": "26598", "SCANS": "26598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-3920000000-eb2f30e3b552613dfc13"}, "peaks": [[59.014, 999.0], [60.017899, 289.0], [82.029701, 20.0], [87.009399, 61.0], [96.008698, 192.0], [97.039299, 107.0], [98.023697, 108.0], [111.018204, 138.0], [125.035896, 256.0], [126.037498, 453.0], [135.054001, 51.0], [136.041901, 115.0], [137.034302, 396.0], [138.054001, 77.0], [142.067093, 104.0], [151.050995, 80.0], [153.065796, 567.0], [154.069702, 743.0], [156.080902, 82.0], [156.1035, 545.0], [168.065094, 57.0], [178.067902, 233.0], [179.052795, 88.0], [183.060898, 74.0], [184.056793, 178.0], [184.108398, 44.0], [196.072495, 306.0], [200.092804, 123.0], [226.063293, 66.0], [226.075394, 66.0], [226.089096, 98.0], [227.055298, 132.0], [228.057495, 99.0], [244.077393, 597.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4687 - 40.0 eV (delta mass: 46.006 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_C_FrNEG:scan:3104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348138", "EXTRACTSCAN": "26599", "SCANS": "26599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4910000000-6a8952651193ae800ed7"}, "peaks": [[61.9879, 51.0], [61.988098, 54.0], [61.9883, 35.0], [65.014, 45.0], [65.014198, 55.0], [65.014503, 41.0], [65.998199, 40.0], [75.008102, 60.0], [75.0084, 94.0], [75.008698, 97.0], [75.009003, 64.0], [79.957001, 40.0], [79.957298, 47.0], [92.0243, 71.0], [92.024696, 186.0], [92.025101, 311.0], [92.025497, 374.0], [92.025902, 273.0], [92.026398, 152.0], [92.026802, 47.0], [94.980598, 39.0], [94.981003, 37.0], [96.959396, 39.0], [96.9599, 59.0], [96.960297, 57.0], [96.9608, 36.0], [108.019501, 49.0], [108.019997, 78.0], [108.020599, 80.0], [108.021103, 53.0], [126.029602, 78.0], [126.030296, 133.0], [126.030998, 170.0], [126.031601, 130.0], [126.032303, 75.0], [135.028397, 46.0], [135.029099, 165.0], [135.029907, 469.0], [135.030594, 794.0], [135.031403, 999.0], [135.032104, 755.0], [135.032806, 435.0], [135.0336, 140.0], [135.034302, 38.0], [267.069, 64.0], [267.071106, 123.0], [267.073212, 178.0], [267.075195, 158.0], [267.077301, 97.0], [267.079315, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 55.9897 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_NQ_CY:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348139", "EXTRACTSCAN": "26600", "SCANS": "26600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290000000-2f03f6412851d4da0aba"}, "peaks": [[76.573196, 31.0], [98.229897, 37.0], [100.727402, 33.0], [110.350899, 31.0], [172.0392, 37.0], [176.686401, 38.0], [189.000793, 44.0], [190.008698, 69.0], [194.121796, 34.0], [196.039703, 300.0], [200.016495, 82.0], [202.031097, 54.0], [215.003601, 304.0], [224.212708, 61.0], [229.019897, 109.0], [230.002701, 74.0], [230.027603, 999.0], [256.006195, 164.0], [273.965088, 50.0], [274.016602, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 542.3086 Da; putative annotation: N/A; putative formula: C41H38N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:4409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348140", "EXTRACTSCAN": "26601", "SCANS": "26601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9440000000-eeff6b09ef1594bb954f"}, "peaks": [[57.034599, 17.0], [59.013901, 862.0], [69.034698, 35.0], [71.013901, 516.0], [72.993202, 13.0], [73.029503, 92.0], [81.034698, 17.0], [83.013901, 52.0], [85.029602, 100.0], [87.008797, 91.0], [89.024498, 395.0], [91.4599, 38.0], [95.013802, 30.0], [97.029602, 88.0], [99.009003, 29.0], [101.024498, 421.0], [111.045601, 10.0], [113.024498, 171.0], [119.035004, 138.0], [125.024498, 112.0], [131.0354, 15.0], [133.051102, 19.0], [141.019806, 11.0], [143.035095, 69.0], [149.045807, 13.0], [161.045395, 89.0], [179.056198, 65.0], [185.0457, 19.0], [203.412598, 10.0], [217.071701, 17.0], [221.067001, 33.0], [235.082397, 123.0], [245.066895, 12.0], [253.093506, 30.0], [263.076294, 23.0], [277.217407, 999.0], [287.077209, 15.0], [305.087585, 11.0], [397.135315, 216.0], [415.145691, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 219.0449 Da; putative annotation: N/A; putative formula: C11H10NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:13_Lab_33_A5M_Neg_MS2_2_28_07_2021:scan:428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348141", "EXTRACTSCAN": "26602", "SCANS": "26602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0010900000-fcbe65aeb3b1162bdf95"}, "peaks": [[236.057602, 175.0], [238.084305, 175.0], [238.092194, 175.0], [239.070999, 175.0], [239.982193, 175.0], [240.056503, 175.0], [241.067902, 175.0], [242.0242, 175.0], [243.071396, 175.0], [245.092896, 175.0], [246.071503, 175.0], [250.074997, 175.0], [251.091003, 175.0], [262.153687, 325.0], [327.148285, 325.0], [362.135193, 325.0], [368.146606, 325.0], [396.1362, 325.0], [412.102814, 325.0], [412.115295, 325.0], [412.131805, 325.0], [412.140106, 325.0], [412.160889, 325.0], [414.08139, 325.0], [414.089691, 325.0], [414.093811, 325.0], [414.114594, 325.0], [414.118805, 500.0], [414.129211, 500.0], [414.141602, 500.0], [440.111786, 325.0], [440.115997, 325.0], [458.035004, 325.0], [458.056793, 325.0], [458.072113, 325.0], [458.07431, 325.0], [458.085205, 325.0], [458.087402, 325.0], [458.093903, 325.0], [458.098297, 674.0], [458.102692, 674.0], [458.113586, 500.0], [458.118011, 325.0], [458.120087, 325.0], [458.124512, 999.0], [458.128906, 500.0], [458.137604, 674.0], [458.144196, 500.0], [458.15509, 500.0], [458.17691, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Undulatoside A (delta mass: 83.9846 Da; putative annotation: N/A; putative formula: C3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:4926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348142", "EXTRACTSCAN": "26603", "SCANS": "26603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0592000000-a01b13018c78945a273d"}, "peaks": [[119.373497, 19.0], [148.749496, 74.0], [173.531403, 304.0], [173.550705, 451.0], [274.01181, 326.0], [275.019287, 999.0], [275.054596, 42.0], [276.022491, 85.0], [337.093597, 140.0], [353.088287, 91.0], [369.081909, 48.0], [391.013092, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 482.1297 Da; putative annotation: N/A; putative formula: C21H38S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:12042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348143", "EXTRACTSCAN": "26604", "SCANS": "26604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9651222000-9d73f319e161ce870d3e"}, "peaks": [[59.013302, 332.0], [71.013397, 506.0], [75.236702, 138.0], [79.546898, 140.0], [79.639, 145.0], [86.4944, 138.0], [89.0242, 626.0], [101.0243, 333.0], [112.986099, 210.0], [113.024498, 306.0], [145.537094, 144.0], [145.830399, 139.0], [169.014801, 161.0], [179.056198, 181.0], [207.765594, 151.0], [291.196686, 999.0], [341.109009, 194.0], [398.329712, 159.0], [410.276703, 178.0], [421.722107, 146.0], [459.971985, 182.0], [525.124023, 164.0], [580.490723, 181.0], [588.609924, 181.0], [608.360901, 168.0], [622.378418, 182.0], [651.448792, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 182.0928 Da; putative annotation: N/A; putative formula: C6H10N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:9718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348144", "EXTRACTSCAN": "26605", "SCANS": "26605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0329-2974000000-1ad3c5e7fa178204da7b"}, "peaks": [[53.0457, 33.0], [57.934101, 38.0], [59.013199, 69.0], [66.414803, 35.0], [69.003304, 38.0], [71.551903, 39.0], [72.3815, 43.0], [75.406898, 40.0], [77.493896, 36.0], [77.525002, 37.0], [86.186096, 45.0], [91.9142, 89.0], [109.1483, 43.0], [122.032799, 49.0], [123.838097, 44.0], [124.0168, 44.0], [125.024399, 236.0], [132.176407, 47.0], [141.020096, 42.0], [151.003799, 55.0], [155.107605, 113.0], [166.122101, 46.0], [168.006104, 75.0], [169.014099, 999.0], [190.127304, 45.0], [190.767105, 45.0], [199.097595, 79.0], [205.086899, 320.0], [207.744003, 47.0], [211.024796, 477.0], [212.028397, 58.0], [213.521393, 48.0], [228.716705, 47.0], [241.035202, 89.0], [271.045807, 510.0], [272.049194, 61.0], [300.997314, 50.0], [301.056091, 70.0], [313.056702, 151.0], [327.123688, 530.0], [328.127014, 123.0], [436.553406, 55.0], [448.588287, 64.0], [454.09079, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 60.1119 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_icMERS_0HRS_2_Lipid_049_NEG_23Nov16_Precious_HSS-T3_A924:scan:8115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348145", "EXTRACTSCAN": "26606", "SCANS": "26606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-0910000000-2f841606c9fa7a77e50a"}, "peaks": [[59.097698, 91.0], [87.1698, 54.0], [93.097702, 56.0], [94.2173, 66.0], [102.074097, 43.0], [111.155502, 71.0], [112.232201, 572.0], [115.126503, 41.0], [116.193497, 181.0], [117.138199, 45.0], [125.3507, 162.0], [128.180206, 461.0], [130.108704, 50.0], [147.063904, 47.0], [148.100098, 37.0], [151.190994, 69.0], [154.063004, 67.0], [158.095901, 280.0], [163.173599, 131.0], [168.109299, 79.0], [170.0383, 999.0], [172.1978, 255.0], [173.227005, 82.0], [186.149399, 919.0], [187.269806, 104.0], [188.126205, 177.0], [189.252899, 250.0], [203.111603, 105.0], [212.261307, 627.0], [213.015701, 98.0], [215.141098, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385587-01![3-hydroxy-3-[(4-hydroxyphenyl)methyl]-4-oxo-4-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]butan-2-yl] 3-acetyloxy-2-hydroxy-2-[(4-hydroxyphenyl)methyl]butanoate (delta mass: 744.2503 Da; putative annotation: N/A; putative formula: C35H36N8O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1487.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_BA10_01_3252:scan:274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348146", "EXTRACTSCAN": "26607", "SCANS": "26607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0690100100-8b094eaa9a5adf73ac3d"}, "peaks": [[134.036194, 13.0], [145.070602, 16.0], [163.047607, 13.0], [163.076599, 852.0], [164.077805, 12.0], [181.053207, 21.0], [207.066101, 55.0], [225.079697, 61.0], [267.088013, 999.0], [268.091888, 101.0], [475.163513, 165.0], [476.165314, 32.0], [743.249878, 124.0], [744.256226, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 58.0583 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:10172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348147", "EXTRACTSCAN": "26608", "SCANS": "26608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-c8437ed2c8827eaaaba8"}, "peaks": [[59.013699, 400.0], [61.9883, 45.0], [71.013603, 345.0], [73.029297, 999.0], [85.029297, 50.0], [87.008598, 61.0], [89.0243, 115.0], [96.960197, 24.0], [99.925697, 59.0], [112.607399, 24.0], [131.034805, 51.0], [133.050598, 48.0], [134.570908, 20.0], [161.045593, 234.0], [179.073303, 21.0], [206.825104, 26.0], [207.102402, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 196.1826 Da; putative annotation: N/A; putative formula: C13H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_01:scan:1847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348148", "EXTRACTSCAN": "26609", "SCANS": "26609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9208000000-0f7be62edac96d4fe532"}, "peaks": [[55.017799, 33.0], [57.033501, 92.0], [59.012798, 66.0], [69.033501, 11.0], [71.012802, 87.0], [72.991997, 26.0], [73.028397, 18.0], [74.965401, 14.0], [75.007698, 999.0], [83.012802, 41.0], [85.028503, 740.0], [87.007797, 45.0], [89.023399, 12.0], [95.012802, 80.0], [99.007797, 44.0], [113.023399, 457.0], [115.002502, 19.0], [116.010399, 19.0], [117.018204, 21.0], [129.018402, 62.0], [130.997604, 43.0], [157.013504, 59.0], [175.024094, 11.0], [274.880493, 13.0], [292.891602, 14.0], [311.185791, 36.0], [352.85791, 206.0], [353.196411, 52.0], [353.858612, 17.0], [370.868591, 933.0], [371.207397, 946.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 662.9065 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.963000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D9_Hand_swab_pre_Tomato:scan:4110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348149", "EXTRACTSCAN": "26610", "SCANS": "26610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9801100000-d889236af6ef8bb2c787"}, "peaks": [[51.807301, 22.0], [54.5289, 23.0], [59.013302, 999.0], [60.8106, 27.0], [61.987499, 66.0], [65.4132, 24.0], [68.994904, 135.0], [71.009598, 33.0], [71.013199, 601.0], [71.0494, 52.0], [85.0289, 52.0], [87.008301, 26.0], [87.474403, 25.0], [89.0186, 33.0], [89.0243, 809.0], [90.999702, 121.0], [96.990501, 122.0], [100.960899, 56.0], [100.992599, 30.0], [101.024498, 640.0], [103.274597, 30.0], [103.995102, 63.0], [112.985901, 34.0], [113.024696, 309.0], [116.995697, 29.0], [119.034798, 405.0], [124.986198, 232.0], [131.035202, 42.0], [137.002197, 54.0], [143.035202, 39.0], [146.988403, 754.0], [157.008408, 68.0], [161.025101, 52.0], [161.044495, 28.0], [179.0578, 116.0], [183.929794, 29.0], [206.212296, 29.0], [221.004593, 57.0], [221.082397, 208.0], [228.907898, 28.0], [337.347809, 233.0], [359.959198, 36.0], [383.357513, 104.0], [409.459412, 34.0], [438.39859, 525.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 560.1959 Da; putative annotation: N/A; putative formula: C35H24N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:1392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348150", "EXTRACTSCAN": "26611", "SCANS": "26611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-375465c9d62648ba3a78"}, "peaks": [[54.4548, 16.0], [55.869202, 17.0], [59.0135, 64.0], [71.013496, 87.0], [71.017799, 24.0], [71.466797, 15.0], [72.992996, 29.0], [73.029198, 113.0], [73.891296, 17.0], [85.029198, 107.0], [87.0084, 103.0], [89.024101, 999.0], [89.030602, 35.0], [95.013496, 73.0], [97.029198, 22.0], [101.023804, 28.0], [103.040001, 25.0], [113.023903, 490.0], [115.003998, 20.0], [115.612297, 16.0], [116.665802, 16.0], [126.004303, 17.0], [131.034302, 47.0], [133.963196, 19.0], [143.034897, 37.0], [161.045807, 53.0], [166.832108, 16.0], [175.024704, 68.0], [178.260193, 21.0], [210.393799, 17.0], [243.050797, 50.0], [251.077499, 25.0], [293.088806, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 173.0327 Da; putative annotation: N/A; putative formula: C6H7NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF88_NEG:scan:1476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348151", "EXTRACTSCAN": "26612", "SCANS": "26612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6980000000-187ec88416f56e164b2a"}, "peaks": [[61.987801, 149.0], [71.013199, 37.0], [72.992401, 13.0], [75.008202, 45.0], [85.0289, 232.0], [87.007896, 31.0], [89.023697, 21.0], [95.013298, 112.0], [99.008102, 99.0], [103.002899, 20.0], [109.0289, 277.0], [113.023697, 546.0], [115.0028, 21.0], [117.018799, 38.0], [129.018402, 31.0], [175.024002, 136.0], [183.028702, 13.0], [285.060303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 206.0956 Da; putative annotation: Olivetolcarboxylic acid; putative formula: C12H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:1_Col_0h:scan:3405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348152", "EXTRACTSCAN": "26613", "SCANS": "26613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-5920000000-05e03d986c4a965a488d"}, "peaks": [[57.076401, 27.0], [59.012901, 649.0], [63.553902, 27.0], [70.101196, 25.0], [70.461197, 27.0], [71.012901, 335.0], [72.991997, 26.0], [73.028397, 56.0], [75.948799, 26.0], [77.4608, 25.0], [85.028603, 55.0], [89.023399, 160.0], [89.164001, 29.0], [93.031998, 25.0], [101.023598, 130.0], [102.604202, 28.0], [111.623497, 28.0], [112.984802, 28.0], [113.023598, 200.0], [119.033897, 67.0], [119.566498, 26.0], [120.057404, 52.0], [121.441704, 28.0], [133.102005, 35.0], [135.117599, 261.0], [142.501007, 28.0], [146.073105, 57.0], [149.023605, 42.0], [159.117493, 73.0], [161.097, 399.0], [179.1073, 999.0], [193.123199, 36.0], [203.107605, 98.0], [203.281799, 29.0], [217.605698, 27.0], [221.118393, 41.0], [221.430603, 34.0], [223.061096, 52.0], [223.097702, 120.0], [232.428406, 28.0], [235.547607, 27.0], [261.339111, 25.0], [263.131012, 29.0], [264.56369, 31.0], [265.108185, 26.0], [269.801208, 28.0], [281.771912, 26.0], [284.513794, 27.0], [302.718506, 28.0], [309.203796, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 267.0559 Da; putative annotation: N/A; putative formula: C14H10N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:6877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348153", "EXTRACTSCAN": "26614", "SCANS": "26614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5910000000-7978912940d925e1282c"}, "peaks": [[54.070099, 43.0], [57.294498, 38.0], [59.0135, 73.0], [60.334999, 48.0], [71.013702, 133.0], [72.992897, 187.0], [84.638199, 56.0], [85.029297, 319.0], [86.0327, 66.0], [89.0243, 141.0], [90.027199, 50.0], [92.060402, 67.0], [94.185402, 41.0], [95.013901, 64.0], [103.003601, 85.0], [113.024399, 999.0], [114.027802, 298.0], [130.087402, 71.0], [133.013794, 95.0], [142.024506, 50.0], [146.156906, 42.0], [152.996094, 55.0], [153.866196, 47.0], [157.013901, 65.0], [175.025208, 58.0], [176.028702, 45.0], [187.395798, 46.0], [188.768402, 47.0], [193.035706, 160.0], [221.054993, 77.0], [222.058807, 114.0], [239.026703, 50.0], [312.857391, 47.0], [370.233704, 59.0], [406.189911, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 156.0795 Da; putative annotation: N/A; putative formula: C9H8N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348154", "EXTRACTSCAN": "26615", "SCANS": "26615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-6913000000-4e00fa3efb2e356e4b3b"}, "peaks": [[59.012699, 594.0], [61.9874, 249.0], [71.012802, 660.0], [72.991699, 96.0], [89.023201, 519.0], [89.834503, 91.0], [101.022903, 190.0], [113.022903, 132.0], [114.054901, 103.0], [119.0336, 194.0], [122.023697, 344.0], [128.034302, 155.0], [130.820206, 100.0], [131.034698, 116.0], [131.071198, 151.0], [137.118607, 93.0], [139.039307, 182.0], [155.069595, 195.0], [162.333099, 117.0], [164.070694, 128.0], [176.082504, 787.0], [180.066101, 249.0], [273.126495, 147.0], [291.14621, 516.0], [317.07901, 111.0], [317.117004, 184.0], [335.089508, 141.0], [335.134705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-p-Coumaroylquinic acid (delta mass: 920.9945 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1258.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8288:scan:253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348155", "EXTRACTSCAN": "26616", "SCANS": "26616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901000000-ff5725744eee38a9c0ff"}, "peaks": [[84.716599, 13.0], [88.657799, 14.0], [93.0326, 15.0], [111.0448, 49.0], [113.025299, 13.0], [119.0476, 63.0], [137.025406, 12.0], [155.033707, 52.0], [163.0383, 255.0], [173.044601, 999.0], [174.048706, 36.0], [337.095306, 180.0], [338.096985, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 183.9117 Da; putative annotation: N/A; putative formula: C2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.968000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:6485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348156", "EXTRACTSCAN": "26617", "SCANS": "26617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0839-5902000000-2f2964e844fee171af1c"}, "peaks": [[55.0173, 11.0], [57.0331, 126.0], [59.012402, 740.0], [70.0121, 11.0], [71.012299, 341.0], [71.0485, 16.0], [72.902901, 12.0], [73.027802, 25.0], [81.069, 24.0], [83.012199, 16.0], [83.048302, 38.0], [85.027802, 53.0], [87.007103, 20.0], [89.022797, 496.0], [95.011902, 22.0], [96.258102, 11.0], [100.906197, 15.0], [101.022697, 365.0], [112.439903, 10.0], [113.022697, 206.0], [113.911301, 11.0], [116.926903, 86.0], [116.970703, 747.0], [119.033203, 257.0], [121.100502, 215.0], [128.270004, 11.0], [131.0336, 24.0], [137.095398, 50.0], [137.553604, 11.0], [139.099197, 21.0], [139.110992, 287.0], [141.015503, 65.0], [143.033005, 39.0], [161.0439, 29.0], [179.054794, 57.0], [179.916595, 15.0], [183.1008, 521.0], [193.033203, 13.0], [198.937698, 113.0], [198.973495, 19.0], [199.058594, 11.0], [201.111206, 20.0], [214.968903, 37.0], [216.947601, 24.0], [220.911804, 12.0], [243.878601, 16.0], [258.959503, 116.0], [261.887909, 13.0], [302.948486, 16.0], [363.16391, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 364.1163 Da; putative annotation: N/A; putative formula: C21H21N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348157", "EXTRACTSCAN": "26618", "SCANS": "26618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2l-9436240000-4214c25555c836ccf377"}, "peaks": [[55.135799, 97.0], [59.012501, 999.0], [71.012398, 582.0], [74.110901, 111.0], [81.349297, 108.0], [89.023003, 682.0], [101.022903, 551.0], [107.5215, 116.0], [113.023102, 277.0], [119.0336, 192.0], [162.249298, 122.0], [183.627396, 125.0], [242.059494, 134.0], [245.083206, 221.0], [260.105804, 297.0], [289.108887, 156.0], [293.140686, 288.0], [315.088501, 334.0], [319.118805, 581.0], [337.130188, 193.0], [345.098694, 493.0], [381.120392, 131.0], [455.197113, 204.0], [468.851807, 121.0], [499.183502, 293.0], [525.161011, 360.0], [543.171021, 817.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3S)-7-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5-diol (delta mass: 119.9565 Da; putative annotation: N/A; putative formula: N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098448_n:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348158", "EXTRACTSCAN": "26619", "SCANS": "26619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1390000000-660d8e441a2018a674cc"}, "peaks": [[59.012299, 14.0], [59.455799, 12.0], [63.2048, 11.0], [71.012199, 13.0], [77.365196, 11.0], [79.707901, 12.0], [89.022797, 15.0], [92.913002, 13.0], [96.958702, 23.0], [96.968102, 61.0], [109.028, 41.0], [123.0439, 14.0], [125.023201, 78.0], [137.0233, 156.0], [137.087601, 13.0], [151.039001, 122.0], [161.059204, 15.0], [165.018799, 28.0], [167.034393, 13.0], [179.034103, 31.0], [203.071106, 34.0], [205.050201, 45.0], [245.081299, 152.0], [256.981903, 41.0], [270.99649, 33.0], [289.071899, 999.0], [301.07251, 15.0], [308.162201, 14.0], [316.096191, 29.0], [331.11969, 60.0], [421.11499, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 205.9985 Da; putative annotation: N/A; putative formula: C7H11OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348159", "EXTRACTSCAN": "26620", "SCANS": "26620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-7629000000-e5ac3b7498d5d8df19b5"}, "peaks": [[78.957603, 373.0], [80.963699, 201.0], [96.968201, 285.0], [110.974403, 559.0], [111.018402, 26.0], [138.978806, 30.0], [150.979095, 33.0], [192.990097, 22.0], [211.000504, 146.0], [280.022308, 94.0], [323.02829, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 439.3322 Da; putative annotation: N/A; putative formula: C19H41N11O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096903_n:scan:1968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348160", "EXTRACTSCAN": "26621", "SCANS": "26621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9610000000-ba788ddc77849dbc500f"}, "peaks": [[52.733101, 60.0], [59.012402, 999.0], [71.012398, 663.0], [77.977402, 53.0], [85.027901, 100.0], [89.023003, 900.0], [93.032997, 167.0], [99.790199, 64.0], [101.023003, 803.0], [111.786301, 72.0], [112.984398, 343.0], [113.023201, 367.0], [119.033401, 436.0], [143.0345, 74.0], [149.044205, 78.0], [180.972, 80.0], [225.222198, 190.0], [248.960098, 121.0], [270.244598, 97.0], [271.228485, 110.0], [296.262085, 124.0], [311.17041, 75.0], [390.301086, 92.0], [408.312897, 149.0], [588.377686, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 508.231 Da; putative annotation: N/A; putative formula: C26H36O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348161", "EXTRACTSCAN": "26622", "SCANS": "26622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-6900000000-79369e0b983cc8da0b75"}, "peaks": [[57.0331, 45.0], [59.012501, 199.0], [63.792301, 13.0], [63.7967, 12.0], [71.012398, 118.0], [72.9916, 40.0], [73.028198, 20.0], [75.007202, 65.0], [83.664101, 16.0], [85.028, 406.0], [87.007301, 32.0], [89.023003, 52.0], [93.891296, 14.0], [95.012299, 128.0], [99.007202, 138.0], [103.0019, 40.0], [112.302299, 16.0], [113.022903, 516.0], [113.030403, 32.0], [115.002296, 22.0], [117.018204, 60.0], [129.017395, 38.0], [165.076797, 36.0], [165.091003, 999.0], [175.023804, 113.0], [193.033997, 21.0], [205.739502, 19.0], [341.123505, 170.0], [410.555511, 18.0], [583.421387, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 11b,13-Dihydrolactucopicrin (delta mass: 412.1751 Da; putative annotation: N/A; putative formula: C22H36O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8378:scan:392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348162", "EXTRACTSCAN": "26623", "SCANS": "26623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0690000000-9a25f3ffd437c22e6922"}, "peaks": [[106.044296, 12.0], [107.050797, 40.0], [115.185501, 12.0], [117.0672, 13.0], [121.0681, 23.0], [128.869797, 12.0], [133.032501, 12.0], [133.063293, 30.0], [142.083405, 12.0], [151.039505, 519.0], [151.071503, 26.0], [152.044296, 11.0], [152.061996, 11.0], [156.843994, 14.0], [157.067001, 32.0], [161.061295, 16.0], [163.073105, 13.0], [167.082199, 13.0], [169.104904, 14.0], [170.074997, 12.0], [171.086197, 19.0], [171.125107, 13.0], [173.060394, 11.0], [174.055496, 13.0], [185.065704, 10.0], [185.100296, 30.0], [186.053802, 19.0], [187.082397, 13.0], [187.113602, 31.0], [197.096298, 25.0], [199.076599, 50.0], [200.083405, 72.0], [203.121399, 11.0], [213.093796, 87.0], [214.067902, 13.0], [214.096298, 29.0], [215.107895, 999.0], [216.111893, 36.0], [229.086304, 13.0], [232.0793, 35.0], [233.115402, 10.0], [257.079102, 26.0], [258.087585, 33.0], [259.098297, 160.0], [260.092407, 13.0], [277.108398, 54.0], [402.906006, 12.0], [411.14209, 71.0], [412.142303, 12.0], [655.26593, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 62.3511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:2998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348163", "EXTRACTSCAN": "26624", "SCANS": "26624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3609000000-198198ef91ddd8d1842e"}, "peaks": [[59.012402, 204.0], [61.016602, 12.0], [61.9869, 33.0], [66.201401, 12.0], [71.012398, 58.0], [89.022903, 171.0], [90.026398, 30.0], [91.0271, 34.0], [101.023003, 59.0], [102.026199, 10.0], [103.027199, 13.0], [113.022797, 49.0], [119.033501, 79.0], [120.036903, 14.0], [121.028, 85.0], [121.037804, 21.0], [123.0438, 60.0], [131.033493, 14.0], [143.034103, 29.0], [144.037094, 11.0], [145.037903, 12.0], [161.0448, 42.0], [162.047806, 15.0], [163.048096, 22.0], [179.055695, 172.0], [180.058594, 74.0], [181.059494, 142.0], [267.231903, 12.0], [279.2323, 62.0], [281.232208, 10.0], [281.247803, 44.0], [299.200714, 13.0], [341.108093, 148.0], [342.111206, 116.0], [343.112793, 999.0], [344.115509, 16.0], [359.260406, 13.0], [403.191803, 16.0], [403.247711, 41.0], [403.323395, 11.0], [403.356293, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 489.167 Da; putative annotation: N/A; putative formula: C21H31NO10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "668.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_29_HILICneg:scan:14322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348164", "EXTRACTSCAN": "26625", "SCANS": "26625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9818207000-f1a39afa4bd1064f44de"}, "peaks": [[50.376099, 20.0], [59.014, 339.0], [60.017502, 37.0], [61.018299, 33.0], [71.013901, 222.0], [72.017502, 50.0], [73.018402, 23.0], [73.0299, 28.0], [74.2491, 43.0], [85.029602, 26.0], [87.008904, 60.0], [89.024498, 286.0], [90.027901, 60.0], [91.028999, 52.0], [101.024597, 250.0], [102.028198, 61.0], [103.0289, 29.0], [113.024101, 97.0], [114.027901, 46.0], [119.035301, 67.0], [120.0383, 21.0], [131.035294, 29.0], [143.035507, 64.0], [144.038803, 32.0], [161.045105, 56.0], [162.049194, 36.0], [163.049805, 32.0], [179.056198, 196.0], [180.060104, 78.0], [181.061203, 61.0], [221.067703, 71.0], [222.068695, 28.0], [223.071594, 27.0], [224.0737, 31.0], [341.110107, 22.0], [342.113098, 71.0], [343.11499, 73.0], [344.11911, 47.0], [383.119507, 150.0], [384.123413, 242.0], [385.12619, 292.0], [386.128815, 247.0], [445.143005, 45.0], [446.150299, 43.0], [475.7724, 25.0], [486.156189, 48.0], [487.154205, 46.0], [488.161102, 82.0], [668.223206, 999.0], [668.419678, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 574.3508 Da; putative annotation: N/A; putative formula: C33H50O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:6604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348165", "EXTRACTSCAN": "26626", "SCANS": "26626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9440000000-a4bf61c90ea0cbb946e8"}, "peaks": [[59.0126, 984.0], [71.012497, 701.0], [72.991699, 66.0], [85.028099, 120.0], [89.023003, 469.0], [90.503403, 52.0], [91.184303, 54.0], [95.012604, 60.0], [101.023003, 363.0], [101.106499, 57.0], [113.022903, 251.0], [119.033699, 169.0], [143.033798, 114.0], [179.054901, 160.0], [195.0569, 55.0], [210.318893, 65.0], [216.203995, 56.0], [258.101013, 59.0], [263.077393, 999.0], [281.088409, 73.0], [297.238495, 63.0], [518.744995, 66.0], [551.7995, 69.0], [616.030212, 75.0], [651.911621, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 1214.5756 Da; putative annotation: N/A; putative formula: C62H86N8O13S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1393.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348166", "EXTRACTSCAN": "26627", "SCANS": "26627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9510000300-6ee8363e6d92ae5adbac"}, "peaks": [[52.558601, 85.0], [58.738499, 85.0], [59.012901, 999.0], [59.699501, 95.0], [63.0117, 110.0], [71.013199, 650.0], [73.028999, 242.0], [73.090302, 98.0], [83.013397, 138.0], [85.029198, 185.0], [89.023903, 727.0], [101.024002, 495.0], [104.388199, 131.0], [104.530296, 121.0], [113.024399, 394.0], [117.979301, 101.0], [118.977097, 97.0], [119.007004, 101.0], [119.035004, 158.0], [161.0457, 179.0], [179.056396, 120.0], [188.368195, 108.0], [221.067398, 325.0], [270.901703, 118.0], [339.125305, 128.0], [404.879486, 133.0], [572.093872, 129.0], [615.286804, 254.0], [711.101624, 148.0], [777.338623, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 380.2592 Da; putative annotation: N/A; putative formula: C21H37N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-2_NEG:scan:1459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348167", "EXTRACTSCAN": "26628", "SCANS": "26628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9520010000-9dad5449d7eb7ab0b948"}, "peaks": [[51.986301, 57.0], [52.545502, 62.0], [59.014099, 999.0], [59.516899, 63.0], [71.014198, 491.0], [73.0299, 309.0], [74.399498, 59.0], [82.676697, 59.0], [83.014297, 65.0], [85.0299, 63.0], [89.024803, 344.0], [90.420197, 67.0], [95.015198, 79.0], [99.951302, 60.0], [101.024902, 455.0], [112.986198, 86.0], [113.024696, 319.0], [116.9291, 98.0], [119.035896, 171.0], [125.981796, 64.0], [134.207108, 56.0], [143.035995, 77.0], [155.904404, 60.0], [161.047302, 139.0], [161.142197, 54.0], [165.127594, 53.0], [175.923294, 60.0], [183.292603, 56.0], [189.438095, 57.0], [271.061615, 132.0], [286.0867, 183.0], [287.095703, 236.0], [292.897003, 67.0], [382.850708, 65.0], [383.5354, 61.0], [397.223999, 117.0], [482.676086, 61.0], [497.637787, 62.0], [557.977173, 75.0], [559.192078, 120.0], [559.295471, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 285.1215 Da; putative annotation: N/A; putative formula: C13H19NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348168", "EXTRACTSCAN": "26629", "SCANS": "26629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-8950000000-3871cd9abe2fb6ac65ff"}, "peaks": [[59.0131, 999.0], [61.150002, 48.0], [70.029503, 49.0], [71.013298, 756.0], [72.302101, 49.0], [72.992599, 177.0], [73.024597, 44.0], [73.029099, 54.0], [75.008598, 61.0], [83.013298, 78.0], [85.029297, 164.0], [87.925102, 223.0], [89.0242, 417.0], [92.043404, 57.0], [99.008904, 405.0], [99.925797, 85.0], [101.021797, 414.0], [103.917503, 672.0], [104.9226, 525.0], [105.930496, 90.0], [108.075897, 79.0], [109.365601, 48.0], [113.015701, 142.0], [114.937401, 70.0], [119.019798, 154.0], [120.603203, 52.0], [123.931503, 368.0], [133.036499, 62.0], [138.914703, 51.0], [153.029907, 123.0], [157.167496, 50.0], [164.058502, 50.0], [167.083893, 66.0], [178.0401, 353.0], [182.109604, 156.0], [188.0616, 54.0], [192.056793, 161.0], [205.067596, 58.0], [207.082993, 682.0], [222.107407, 748.0], [234.072998, 74.0], [235.077393, 56.0], [240.118393, 64.0], [266.10321, 623.0], [284.1138, 70.0], [336.678589, 54.0], [345.053101, 97.0], [364.1604, 100.0], [428.160492, 78.0], [446.165588, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 388.1158 Da; putative annotation: N/A; putative formula: C20H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:3581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348169", "EXTRACTSCAN": "26630", "SCANS": "26630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-9510010000-60675e9df1e7b7cca8f3"}, "peaks": [[59.009399, 28.0], [59.012501, 999.0], [63.0205, 28.0], [67.017601, 59.0], [68.996803, 209.0], [69.033302, 143.0], [69.838799, 27.0], [69.842499, 57.0], [71.012497, 441.0], [72.991699, 39.0], [85.028099, 86.0], [89.023102, 303.0], [93.033401, 41.0], [95.012703, 33.0], [95.048798, 109.0], [96.778397, 26.0], [99.007698, 28.0], [101.023102, 309.0], [111.007301, 52.0], [113.023003, 142.0], [119.0336, 160.0], [119.048897, 23.0], [121.028, 179.0], [123.0438, 34.0], [127.038696, 51.0], [135.043701, 69.0], [139.002396, 47.0], [139.038605, 24.0], [143.033905, 54.0], [147.044006, 49.0], [149.022903, 98.0], [153.054092, 20.0], [161.044403, 47.0], [163.038696, 103.0], [165.054092, 25.0], [179.055405, 117.0], [179.069901, 28.0], [181.0495, 50.0], [191.034302, 30.0], [209.045303, 29.0], [223.060501, 312.0], [241.072098, 25.0], [303.0867, 26.0], [359.135193, 29.0], [371.099213, 43.0], [373.092407, 114.0], [403.124695, 132.0], [405.117096, 40.0], [506.050507, 20.0], [567.171082, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 710.6243 Da; putative annotation: N/A; putative formula: C46H83N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D4_Tomato_170406201047:scan:4111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348170", "EXTRACTSCAN": "26631", "SCANS": "26631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9700100000-de82b73bf9e4256b2afb"}, "peaks": [[51.473301, 38.0], [59.013199, 983.0], [61.9879, 283.0], [68.886902, 40.0], [71.013, 547.0], [73.959, 52.0], [79.937202, 52.0], [83.0494, 48.0], [85.029602, 63.0], [89.0242, 999.0], [100.9608, 79.0], [101.024399, 666.0], [112.985901, 91.0], [113.017799, 45.0], [113.0243, 389.0], [119.027496, 46.0], [119.035004, 417.0], [137.079803, 51.0], [143.036804, 53.0], [146.988495, 265.0], [149.079407, 48.0], [156.160904, 50.0], [164.996597, 64.0], [179.055405, 73.0], [187.098099, 91.0], [236.848206, 47.0], [269.124603, 62.0], [271.171387, 51.0], [337.348602, 216.0], [438.398987, 314.0], [439.402008, 241.0], [526.157288, 60.0], [843.680298, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 438.0986 Da; putative annotation: N/A; putative formula: C20H22O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "784.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS868:FRAG_NEG:scan:3906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348171", "EXTRACTSCAN": "26632", "SCANS": "26632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9000000000-1dc217c95bd36ddfe8b3"}, "peaks": [[78.9543, 22.0], [78.955002, 32.0], [78.955704, 55.0], [78.956299, 95.0], [78.957001, 214.0], [78.957603, 501.0], [78.958298, 824.0], [78.959, 999.0], [78.959602, 724.0], [78.960297, 391.0], [78.960999, 85.0], [96.966003, 17.0], [96.966904, 49.0], [96.967796, 112.0], [96.968803, 182.0], [96.969704, 206.0], [96.970596, 142.0], [96.971497, 72.0], [96.972397, 16.0], [134.044006, 14.0], [134.045502, 36.0], [134.046997, 46.0], [134.048401, 34.0], [134.049896, 16.0], [158.922699, 20.0], [158.924606, 41.0], [158.926498, 45.0], [158.928406, 30.0], [180.988403, 17.0], [180.990707, 21.0], [180.993103, 20.0], [180.995407, 13.0], [198.067902, 14.0], [212.083496, 14.0], [346.042511, 25.0], [346.048615, 48.0], [346.054688, 68.0], [346.060913, 59.0], [346.066986, 35.0], [437.071289, 23.0], [437.079987, 40.0], [437.088715, 47.0], [437.09729, 33.0], [437.105988, 16.0], [599.310913, 13.0], [613.602905, 14.0], [672.260193, 13.0], [740.343323, 16.0], [740.362427, 18.0], [740.38147, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 166.1702 Da; putative annotation: N/A; putative formula: C12H22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_78NEG:scan:5235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348172", "EXTRACTSCAN": "26633", "SCANS": "26633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-2911000000-0d114fd842fc66073008"}, "peaks": [[52.004799, 19.0], [71.014099, 82.0], [72.993301, 32.0], [73.029503, 41.0], [75.009003, 30.0], [85.027, 22.0], [85.0298, 412.0], [89.024597, 23.0], [95.014198, 143.0], [99.009102, 56.0], [101.024696, 24.0], [110.092598, 19.0], [112.930702, 16.0], [113.0205, 29.0], [113.024902, 579.0], [113.097397, 22.0], [130.984406, 27.0], [131.035507, 34.0], [133.014801, 32.0], [141.945694, 18.0], [145.0, 115.0], [149.097702, 72.0], [153.090805, 20.0], [157.015396, 19.0], [159.103394, 999.0], [160.695602, 20.0], [165.093002, 410.0], [166.041, 20.0], [167.071304, 19.0], [169.5103, 17.0], [170.744293, 18.0], [174.077698, 17.0], [175.025894, 82.0], [181.085602, 26.0], [186.819901, 18.0], [199.095993, 30.0], [202.264801, 21.0], [209.119095, 20.0], [220.382599, 18.0], [223.096298, 123.0], [227.078705, 126.0], [229.054794, 106.0], [241.107407, 37.0], [273.172302, 23.0], [341.196686, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 446.1422 Da; putative annotation: Diderroside; putative formula: C19H26O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348173", "EXTRACTSCAN": "26634", "SCANS": "26634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5610900000-3a3a6cc2ffc21ccafaa6"}, "peaks": [[58.005299, 11.0], [59.013199, 123.0], [68.997704, 12.0], [69.034103, 38.0], [71.013298, 138.0], [72.992699, 10.0], [87.008499, 12.0], [89.0242, 284.0], [101.0243, 162.0], [113.024399, 82.0], [119.034897, 121.0], [121.029503, 36.0], [131.035004, 16.0], [143.034805, 30.0], [161.045303, 32.0], [162.027802, 10.0], [179.056198, 190.0], [181.050903, 11.0], [197.081894, 13.0], [223.061096, 169.0], [403.124512, 999.0], [565.177185, 63.0], [625.207825, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 486.2457 Da; putative annotation: Docynicaside A; putative formula: C24H38O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348174", "EXTRACTSCAN": "26635", "SCANS": "26635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-7901000000-c2a62a782fab5cdcfc6f"}, "peaks": [[55.017899, 14.0], [57.033699, 73.0], [59.013, 306.0], [67.018097, 15.0], [68.997498, 15.0], [71.0131, 324.0], [72.992401, 75.0], [73.028801, 29.0], [75.008102, 115.0], [83.013, 19.0], [84.021202, 15.0], [85.028999, 640.0], [86.032303, 26.0], [87.008301, 92.0], [89.023903, 73.0], [95.013496, 164.0], [99.008499, 208.0], [101.0243, 12.0], [103.003502, 88.0], [111.008499, 18.0], [113.024399, 798.0], [114.027802, 43.0], [115.003502, 51.0], [117.019302, 69.0], [129.019302, 43.0], [133.014008, 24.0], [139.003693, 12.0], [143.107697, 999.0], [144.111099, 70.0], [153.017395, 12.0], [154.996201, 11.0], [157.014297, 14.0], [163.076599, 10.0], [165.091995, 182.0], [166.095398, 14.0], [175.024597, 191.0], [176.028503, 13.0], [193.035294, 25.0], [309.205902, 20.0], [319.139709, 329.0], [320.143097, 55.0], [341.123901, 145.0], [342.127502, 23.0], [485.236603, 112.0], [486.239502, 29.0], [517.152588, 33.0], [661.269226, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 326.177 Da; putative annotation: N/A; putative formula: C15H26N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098381_n:scan:1112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348175", "EXTRACTSCAN": "26636", "SCANS": "26636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9630000000-a38b473e493f52b21aa3"}, "peaks": [[59.012402, 546.0], [60.015701, 60.0], [61.016602, 50.0], [71.012398, 568.0], [72.015602, 83.0], [73.016602, 35.0], [73.027901, 86.0], [78.957497, 37.0], [81.033096, 42.0], [85.028099, 96.0], [87.0075, 36.0], [87.0439, 28.0], [89.022903, 999.0], [90.026199, 174.0], [91.027298, 125.0], [97.028099, 91.0], [99.007401, 145.0], [99.043198, 42.0], [99.0802, 44.0], [101.023102, 193.0], [113.022797, 154.0], [115.038498, 50.0], [119.033997, 47.0], [125.023102, 388.0], [125.059502, 46.0], [126.026497, 158.0], [127.027603, 47.0], [131.033707, 145.0], [132.037094, 58.0], [133.064102, 129.0], [134.0681, 47.0], [143.033798, 47.0], [145.085907, 451.0], [149.044403, 109.0], [150.048096, 39.0], [151.049103, 46.0], [161.044205, 47.0], [219.054794, 47.0], [233.066895, 204.0], [234.069901, 183.0], [235.071304, 170.0], [293.088104, 193.0], [294.090912, 283.0], [295.09259, 338.0], [327.113403, 36.0], [345.123688, 66.0], [347.139099, 77.0], [429.167297, 68.0], [429.247498, 29.0], [475.22229, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 560.4095 Da; putative annotation: N/A; putative formula: C35H52N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:2383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348176", "EXTRACTSCAN": "26637", "SCANS": "26637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9800006000-71ecdadf116d3d0d97c5"}, "peaks": [[51.334702, 42.0], [53.243301, 45.0], [59.0126, 287.0], [59.0368, 47.0], [61.987099, 59.0], [65.5541, 47.0], [71.012703, 240.0], [84.007797, 53.0], [89.023399, 466.0], [101.023201, 340.0], [113.023003, 112.0], [119.034203, 306.0], [124.000702, 43.0], [131.033493, 50.0], [137.609604, 44.0], [143.034393, 105.0], [159.749405, 44.0], [161.0457, 96.0], [163.060806, 72.0], [179.056595, 73.0], [205.0728, 92.0], [693.460205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 336.1949 Da; putative annotation: N/A; putative formula: C20H24N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:11238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348177", "EXTRACTSCAN": "26638", "SCANS": "26638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-7921000000-b6916299ffb33cf39de2"}, "peaks": [[54.4188, 96.0], [59.013199, 434.0], [71.013298, 500.0], [77.703796, 99.0], [81.529198, 100.0], [82.703697, 130.0], [87.0084, 183.0], [89.024002, 999.0], [91.912903, 266.0], [91.915497, 147.0], [93.856003, 111.0], [100.426903, 124.0], [101.0242, 421.0], [109.754997, 122.0], [111.400002, 117.0], [112.985703, 444.0], [113.024498, 451.0], [116.9282, 153.0], [119.035004, 450.0], [121.066002, 474.0], [125.097298, 140.0], [125.4095, 119.0], [131.740204, 129.0], [169.014603, 155.0], [185.118301, 496.0], [198.521194, 137.0], [205.087402, 160.0], [209.118698, 164.0], [211.134293, 134.0], [235.134399, 303.0], [236.879593, 122.0], [307.191986, 388.0], [341.110596, 165.0], [389.18631, 123.0], [654.243774, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 43.9866 Da; putative annotation: N/A; putative formula: N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:7756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348178", "EXTRACTSCAN": "26639", "SCANS": "26639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290000000-0db8571908772e078db3"}, "peaks": [[117.034698, 12.0], [133.029495, 18.0], [145.029404, 132.0], [146.032898, 13.0], [161.024307, 106.0], [162.027405, 12.0], [177.019196, 33.0], [189.019196, 85.0], [190.022797, 11.0], [205.014099, 38.0], [214.998505, 16.0], [221.045395, 13.0], [233.009094, 999.0], [234.012497, 142.0], [235.013504, 10.0], [265.035187, 132.0], [266.038605, 22.0], [309.025085, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 17.2723 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0115_3:scan:5845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348179", "EXTRACTSCAN": "26640", "SCANS": "26640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-258dc108aa2d9349d059"}, "peaks": [[57.033199, 17.0], [72.991798, 31.0], [73.028198, 20.0], [85.028198, 218.0], [87.007401, 205.0], [111.003998, 13.0], [111.0075, 999.0], [111.028503, 12.0], [117.017998, 70.0], [129.018097, 106.0], [154.997406, 83.0], [173.008102, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 169.9546 Da; putative annotation: N/A; putative formula: C3H8P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.979000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:7166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348180", "EXTRACTSCAN": "26641", "SCANS": "26641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-3900000000-90840e1b6d8a7a6fe8d9"}, "peaks": [[57.034302, 22.0], [59.013599, 121.0], [71.013802, 69.0], [72.992897, 24.0], [75.008698, 86.0], [85.029404, 350.0], [87.008598, 33.0], [89.0243, 34.0], [95.013702, 121.0], [99.008698, 127.0], [103.003601, 87.0], [113.024399, 999.0], [115.003601, 41.0], [117.019302, 78.0], [129.019196, 53.0], [133.014206, 10.0], [157.014099, 16.0], [169.123199, 969.0], [175.024506, 169.0], [193.035202, 21.0], [280.984009, 18.0], [344.979401, 12.0], [345.155304, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 366.1088 Da; putative annotation: N/A; putative formula: C15H27O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_132NEG:scan:2964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348181", "EXTRACTSCAN": "26642", "SCANS": "26642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-1392000000-96bd8fcdf307d4090164"}, "peaks": [[83.025803, 25.0], [86.007797, 19.0], [93.0354, 274.0], [94.038803, 48.0], [99.987099, 29.0], [120.046501, 14.0], [129.014099, 480.0], [130.012405, 12.0], [130.017502, 56.0], [133.030807, 50.0], [134.034103, 16.0], [146.062393, 24.0], [162.057693, 10.0], [163.023895, 24.0], [172.042206, 49.0], [173.045395, 23.0], [173.473404, 12.0], [189.068893, 31.0], [190.072205, 12.0], [206.030304, 667.0], [207.033905, 242.0], [223.057098, 999.0], [224.060593, 412.0], [303.084198, 39.0], [304.087189, 28.0], [320.110901, 178.0], [321.114105, 149.0], [364.101288, 101.0], [365.104309, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 240.9756 Da; putative annotation: N/A; putative formula: C10H-1N3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:5299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348182", "EXTRACTSCAN": "26643", "SCANS": "26643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9730000000-55a3c3b128af5a97c5a0"}, "peaks": [[58.0284, 80.0], [59.009499, 36.0], [59.012501, 999.0], [68.994202, 37.0], [71.012299, 130.0], [72.991798, 76.0], [73.028, 53.0], [75.007301, 229.0], [85.028099, 137.0], [86.023399, 37.0], [87.007301, 74.0], [89.023201, 165.0], [92.994499, 46.0], [98.023201, 39.0], [99.007301, 63.0], [101.000603, 56.0], [101.022797, 56.0], [113.023102, 166.0], [119.033302, 76.0], [124.039001, 83.0], [128.995605, 36.0], [140.031403, 54.0], [141.015701, 251.0], [143.118393, 39.0], [145.097107, 222.0], [148.061401, 65.0], [154.991592, 60.0], [170.987595, 41.0], [171.076706, 36.0], [178.991898, 50.0], [179.030701, 35.0], [180.988403, 36.0], [181.047394, 234.0], [184.004898, 57.0], [187.108307, 196.0], [192.988495, 42.0], [204.9888, 36.0], [213.087708, 119.0], [216.989304, 114.0], [228.989105, 46.0], [231.097702, 34.0], [232.983307, 41.0], [240.989197, 98.0], [242.986603, 36.0], [254.986298, 53.0], [256.984711, 79.0], [262.993896, 58.0], [266.985504, 52.0], [272.996887, 51.0], [278.984711, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 203.152 Da; putative annotation: N/A; putative formula: C10H21NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:2591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348183", "EXTRACTSCAN": "26644", "SCANS": "26644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-4a71bbe634b8119fc15f"}, "peaks": [[78.959396, 25.0], [81.035103, 52.0], [82.030296, 293.0], [82.954697, 102.0], [84.009804, 15.0], [84.045998, 30.0], [85.030197, 31.0], [92.051201, 46.0], [94.030602, 106.0], [107.038803, 40.0], [108.0467, 849.0], [109.0308, 28.0], [110.0261, 28.0], [110.062401, 34.0], [110.976799, 11.0], [112.041702, 229.0], [124.041, 73.0], [126.056503, 55.0], [131.082901, 31.0], [136.040405, 999.0], [198.0392, 150.0], [401.219208, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 274.1778 Da; putative annotation: N/A; putative formula: C14H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:24_0_M_Control_YMS_B12_Neg:scan:2166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348184", "EXTRACTSCAN": "26645", "SCANS": "26645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-b7ceadb9ecc9198a61d9"}, "peaks": [[78.957397, 87.0], [81.032799, 64.0], [82.023201, 13.0], [82.028198, 342.0], [84.0075, 12.0], [84.0438, 34.0], [85.028, 43.0], [92.049004, 49.0], [94.028099, 87.0], [98.059601, 21.0], [107.036201, 28.0], [108.036102, 15.0], [108.038399, 12.0], [108.0438, 785.0], [109.027901, 19.0], [110.023201, 30.0], [110.059601, 45.0], [110.983597, 120.0], [111.043297, 21.0], [112.038803, 216.0], [115.038696, 15.0], [124.038803, 75.0], [126.054199, 44.0], [129.0914, 12.0], [130.085999, 12.0], [136.030701, 11.0], [136.038895, 999.0], [136.960602, 10.0], [139.038696, 36.0], [150.975998, 20.0], [162.297699, 11.0], [198.039795, 193.0], [273.014709, 144.0], [273.094513, 11.0], [273.171112, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307267 (2S)-2-Hydroxy-3-butenyl-glucosinolate (delta mass: 2.9991 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-05-ESIneg_01_30828:scan:336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348185", "EXTRACTSCAN": "26646", "SCANS": "26646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000000000-3094ce61894ebf8716ae"}, "peaks": [[64.9701, 14.0], [71.013397, 36.0], [74.990799, 802.0], [75.992996, 76.0], [76.986603, 126.0], [79.957298, 166.0], [80.965698, 26.0], [81.952797, 27.0], [85.0298, 20.0], [90.001503, 19.0], [95.952103, 648.0], [96.959801, 999.0], [97.9487, 85.0], [97.959503, 53.0], [98.955704, 139.0], [101.024902, 20.0], [119.0354, 15.0], [128.932999, 13.0], [195.035706, 17.0], [259.011902, 17.0], [260.018005, 10.0], [261.011505, 22.0], [274.988403, 13.0], [334.002197, 12.0], [388.037994, 106.0], [389.040588, 83.0], [390.037811, 41.0], [391.045013, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl-sulfate; LC-tDDA; CE30 (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.013000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T2_neg_2:scan:2523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348186", "EXTRACTSCAN": "26647", "SCANS": "26647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9320000000-d3d0407ccf6c3b997992"}, "peaks": [[59.0103, 14.0], [59.012901, 128.0], [61.4342, 13.0], [79.956398, 999.0], [80.915703, 27.0], [80.963997, 72.0], [87.007698, 132.0], [96.959, 23.0], [102.0336, 20.0], [105.959396, 30.0], [119.0495, 17.0], [121.028603, 80.0], [146.060806, 67.0], [174.055206, 178.0], [184.470596, 15.0], [192.147293, 85.0], [210.093094, 12.0], [210.157898, 30.0], [221.936203, 35.0], [233.987305, 16.0], [254.013702, 136.0], [254.089706, 42.0], [254.147095, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 36.1336 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_C4:scan:1155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348187", "EXTRACTSCAN": "26648", "SCANS": "26648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2962000000-587f4f79b462cc864165"}, "peaks": [[57.975399, 35.0], [59.013599, 114.0], [59.942902, 31.0], [66.8797, 28.0], [71.638397, 29.0], [75.435303, 23.0], [79.957397, 107.0], [80.179901, 24.0], [80.965202, 111.0], [90.035004, 59.0], [95.320099, 27.0], [121.029602, 204.0], [135.0448, 97.0], [147.044693, 29.0], [149.060898, 160.0], [150.002594, 226.0], [155.968399, 25.0], [160.908401, 24.0], [169.123093, 43.0], [174.997299, 999.0], [191.013702, 32.0], [197.117401, 42.0], [227.696594, 26.0], [235.000595, 562.0], [241.123703, 595.0], [267.102112, 37.0], [278.990387, 179.0], [302.559509, 26.0], [315.122314, 462.0], [315.180511, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 498.369 Da; putative annotation: N/A; putative formula: C36H50O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098467_n:scan:2832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348188", "EXTRACTSCAN": "26649", "SCANS": "26649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7900003000-91a78015427fb12bb6a6"}, "peaks": [[55.017399, 12.0], [57.033001, 47.0], [59.009701, 15.0], [59.012402, 235.0], [64.918404, 10.0], [66.076599, 10.0], [66.296204, 11.0], [71.012398, 187.0], [72.991501, 29.0], [73.027702, 15.0], [75.007301, 291.0], [76.4207, 12.0], [85.028, 541.0], [87.007401, 122.0], [89.023003, 79.0], [95.012398, 192.0], [99.007301, 223.0], [103.002296, 87.0], [111.0065, 10.0], [112.984001, 12.0], [113.023003, 999.0], [115.0019, 64.0], [116.9272, 22.0], [117.017899, 141.0], [119.796402, 11.0], [129.017807, 96.0], [153.389603, 14.0], [157.013, 48.0], [163.075394, 640.0], [175.023697, 196.0], [256.149414, 12.0], [429.373993, 106.0], [605.406311, 795.0], [673.390015, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 128.0837 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:2496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348189", "EXTRACTSCAN": "26650", "SCANS": "26650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7490000000-106c7564056224d9f9fe"}, "peaks": [[59.012501, 654.0], [60.216499, 34.0], [67.130798, 32.0], [69.024902, 32.0], [71.012497, 295.0], [85.028397, 58.0], [89.023003, 183.0], [91.054001, 55.0], [99.080101, 36.0], [100.456001, 30.0], [101.022903, 52.0], [110.282204, 36.0], [127.074997, 133.0], [129.101807, 247.0], [145.085297, 102.0], [147.043396, 109.0], [159.571106, 43.0], [160.334503, 41.0], [164.069504, 55.0], [217.1185, 48.0], [233.117294, 90.0], [277.072815, 41.0], [277.128387, 999.0], [277.156494, 582.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Odoratin (delta mass: 79.1115 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:12033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348190", "EXTRACTSCAN": "26651", "SCANS": "26651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0090000000-52e108e31f4ff8719d40"}, "peaks": [[61.990501, 48.0], [96.960098, 61.0], [118.049896, 13.0], [187.142593, 19.0], [249.108994, 20.0], [255.027405, 276.0], [270.05661, 79.0], [283.024109, 274.0], [297.046814, 22.0], [298.047394, 999.0], [313.0737, 152.0], [333.213989, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 61.0247 Da; putative annotation: N/A; putative formula: H3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF32_NEG:scan:2504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348191", "EXTRACTSCAN": "26652", "SCANS": "26652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9600000000-b659f762516d2e337155"}, "peaks": [[56.177898, 125.0], [59.470402, 122.0], [61.987701, 176.0], [65.228104, 124.0], [67.294502, 118.0], [71.013199, 920.0], [72.016701, 585.0], [72.018501, 124.0], [85.028801, 212.0], [86.032097, 172.0], [89.023804, 999.0], [90.027, 563.0], [96.016403, 167.0], [101.023697, 614.0], [102.026901, 525.0], [113.023598, 196.0], [113.847702, 121.0], [114.026802, 548.0], [119.033798, 339.0], [120.0373, 318.0], [133.719894, 136.0], [135.566895, 131.0], [139.025101, 219.0], [179.054794, 133.0], [230.868195, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 573.3304 Da; putative annotation: N/A; putative formula: C32H47NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "752.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348192", "EXTRACTSCAN": "26653", "SCANS": "26653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8800000900-c3c84ea12ea53716aff5"}, "peaks": [[54.446499, 47.0], [56.694599, 46.0], [57.810902, 41.0], [59.0126, 294.0], [71.012604, 301.0], [82.255402, 44.0], [86.918098, 49.0], [89.023003, 494.0], [101.023201, 341.0], [113.023003, 179.0], [119.033897, 355.0], [130.119202, 50.0], [131.939804, 48.0], [143.034195, 64.0], [161.044006, 84.0], [178.5392, 51.0], [179.055496, 176.0], [289.997314, 52.0], [564.796875, 53.0], [596.508118, 53.0], [663.37738, 128.0], [701.372314, 54.0], [706.381714, 343.0], [752.38739, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380524-01!(2R)-2-[(E)-3-[3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid (delta mass: 719.1581 Da; putative annotation: N/A; putative formula: C46H25NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1436.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A3_GA3_01_3018:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348193", "EXTRACTSCAN": "26654", "SCANS": "26654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0239050000-1be4988cff2558e4dfc4"}, "peaks": [[109.028702, 99.0], [133.029297, 21.0], [159.047897, 25.0], [164.999207, 15.0], [169.104996, 17.0], [170.087494, 18.0], [173.019104, 20.0], [177.3181, 17.0], [179.032898, 34.0], [185.024002, 63.0], [186.029999, 28.0], [196.011795, 12.0], [197.047699, 72.0], [267.065308, 15.0], [277.050201, 15.0], [279.029999, 63.0], [280.034485, 63.0], [281.699097, 17.0], [293.0401, 119.0], [295.060486, 360.0], [296.072388, 51.0], [311.057892, 20.0], [321.042114, 999.0], [322.040314, 171.0], [323.044495, 30.0], [332.406799, 22.0], [339.050903, 342.0], [340.053101, 37.0], [475.100494, 19.0], [493.097809, 17.0], [495.098785, 12.0], [519.094116, 608.0], [519.24823, 25.0], [520.096375, 249.0], [521.097717, 33.0], [522.634827, 15.0], [537.122681, 31.0], [695.127991, 21.0], [717.152588, 108.0], [718.14447, 29.0], [719.155579, 19.0], [807.298523, 18.0], [879.213013, 34.0], [894.103577, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 50.9106 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.935000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_113:scan:6015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348194", "EXTRACTSCAN": "26655", "SCANS": "26655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-4d7c212ab165f7391c3b"}, "peaks": [[53.733398, 94.0], [57.307999, 96.0], [59.194901, 90.0], [64.690002, 87.0], [65.757797, 84.0], [66.769402, 98.0], [88.658096, 78.0], [89.463203, 120.0], [101.7099, 80.0], [110.025703, 85.0], [116.928299, 999.0], [132.872894, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 63.0585 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_20_Top10_posneg_neg:scan:2248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348195", "EXTRACTSCAN": "26656", "SCANS": "26656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-1980000000-658ef60562d7c9c58215"}, "peaks": [[79.956596, 129.0], [79.957001, 220.0], [79.957298, 282.0], [79.957603, 216.0], [79.958, 125.0], [134.060501, 61.0], [134.061203, 82.0], [134.061905, 67.0], [135.062607, 82.0], [135.0634, 185.0], [135.064102, 297.0], [135.064896, 315.0], [135.065598, 210.0], [135.066299, 108.0], [146.024796, 71.0], [151.057907, 84.0], [151.058807, 139.0], [151.059692, 159.0], [151.060501, 112.0], [151.061401, 61.0], [164.030106, 72.0], [164.031097, 86.0], [164.032104, 61.0], [177.038101, 71.0], [177.0392, 78.0], [178.051193, 74.0], [179.051193, 145.0], [179.052399, 419.0], [179.053497, 708.0], [179.054596, 877.0], [179.055801, 654.0], [179.0569, 373.0], [179.058105, 124.0], [215.1259, 128.0], [215.127396, 229.0], [215.128906, 312.0], [215.130402, 257.0], [215.131897, 155.0], [259.005707, 170.0], [259.00769, 470.0], [259.009705, 792.0], [259.011597, 999.0], [259.013611, 770.0], [259.015594, 455.0], [259.017609, 158.0], [259.114288, 62.0], [259.116302, 128.0], [259.118286, 197.0], [259.1203, 190.0], [259.122192, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022611 D-Glucose|(3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 514.1176 Da; putative annotation: N/A; putative formula: C21H27N2O9PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-NEB24d:scan:1939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348196", "EXTRACTSCAN": "26657", "SCANS": "26657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9400000000-95c6d030c7141250bf66"}, "peaks": [[58.004501, 35.0], [59.012199, 322.0], [71.0121, 202.0], [72.991402, 42.0], [87.007004, 20.0], [89.022697, 999.0], [89.028503, 13.0], [92.192703, 11.0], [101.022499, 26.0], [113.023003, 11.0], [117.0177, 530.0], [135.028305, 42.0], [161.007599, 102.0], [179.055206, 50.0], [189.002701, 77.0], [221.065506, 27.0], [503.162201, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pentyl .beta.-D-glucopyranoside (delta mass: 96.0208 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348197", "EXTRACTSCAN": "26658", "SCANS": "26658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-0fdab3a2c963ed0ad16b"}, "peaks": [[55.018902, 47.0], [55.987999, 12.0], [57.034599, 43.0], [59.010799, 17.0], [59.013901, 999.0], [69.034798, 11.0], [71.008202, 11.0], [71.009804, 14.0], [71.013901, 568.0], [71.018097, 12.0], [72.993202, 17.0], [73.029503, 142.0], [83.013901, 91.0], [85.029503, 237.0], [86.001198, 16.0], [87.009003, 18.0], [89.024498, 192.0], [89.029701, 12.0], [91.4589, 20.0], [91.4646, 14.0], [95.013901, 51.0], [99.008904, 34.0], [101.024498, 388.0], [101.031197, 15.0], [113.024498, 180.0], [119.034897, 97.0], [121.102501, 40.0], [139.113297, 11.0], [159.029907, 15.0], [161.045303, 38.0], [183.103607, 23.0], [345.155609, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 55.9936 Da; putative annotation: N/A; putative formula: CHN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ144_neg_1:scan:1906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348198", "EXTRACTSCAN": "26659", "SCANS": "26659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0290000000-2f443851e0c9a200b48b"}, "peaks": [[55.509201, 11.0], [109.028603, 22.0], [124.0065, 15.0], [135.007996, 26.0], [137.023697, 57.0], [148.039505, 15.0], [148.076294, 11.0], [163.003098, 43.0], [165.018402, 25.0], [166.050095, 12.0], [176.034698, 15.0], [178.124207, 20.0], [190.998398, 18.0], [192.029999, 124.0], [194.0457, 187.0], [204.029694, 15.0], [208.024506, 17.0], [210.040802, 17.0], [220.0, 13.0], [220.024994, 537.0], [220.050201, 15.0], [222.040604, 999.0], [222.118896, 21.0], [225.053101, 15.0], [266.030914, 302.0], [266.109192, 36.0], [266.146088, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 635.5493 Da; putative annotation: N/A; putative formula: C39H73NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.605000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:11541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348199", "EXTRACTSCAN": "26660", "SCANS": "26660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9400010300-07f90cd46b2c4e67de84"}, "peaks": [[59.012501, 809.0], [63.150299, 55.0], [67.790001, 58.0], [69.095703, 126.0], [69.099899, 434.0], [71.012497, 413.0], [72.338402, 59.0], [85.028198, 137.0], [85.402199, 51.0], [89.022903, 249.0], [96.781403, 133.0], [101.022903, 213.0], [113.022903, 103.0], [115.919296, 430.0], [119.033302, 189.0], [130.9431, 80.0], [155.229401, 63.0], [179.054901, 62.0], [226.245407, 55.0], [229.359604, 57.0], [281.284088, 106.0], [320.304108, 56.0], [327.287994, 59.0], [588.531372, 408.0], [606.546082, 161.0], [768.597778, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 380.1035 Da; putative annotation: N/A; putative formula: C19H17N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348200", "EXTRACTSCAN": "26661", "SCANS": "26661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-7943420000-1cfdb9619652cb21c59a"}, "peaks": [[51.4296, 89.0], [59.014099, 999.0], [59.017399, 94.0], [59.605, 85.0], [71.014198, 683.0], [85.030098, 96.0], [89.024803, 815.0], [101.025002, 594.0], [113.0252, 432.0], [119.035599, 376.0], [122.061798, 213.0], [131.035706, 90.0], [131.429596, 89.0], [134.061295, 344.0], [149.048492, 86.0], [160.041306, 479.0], [161.046204, 123.0], [162.057205, 91.0], [176.072098, 88.0], [178.052307, 486.0], [179.054901, 93.0], [202.088593, 139.0], [204.031693, 144.0], [214.124298, 162.0], [226.088501, 87.0], [230.120193, 242.0], [246.078705, 129.0], [257.09491, 160.0], [268.099915, 104.0], [274.111206, 231.0], [292.119598, 119.0], [295.110413, 152.0], [301.085999, 134.0], [302.089813, 133.0], [321.124603, 165.0], [336.108612, 104.0], [351.221588, 177.0], [365.116608, 157.0], [383.127289, 137.0], [391.16571, 229.0], [409.178802, 292.0], [417.14859, 122.0], [435.157501, 301.0], [453.169312, 330.0], [471.182404, 109.0], [479.146912, 169.0], [497.158997, 377.0], [515.166504, 411.0], [559.168579, 117.0], [559.277222, 395.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 972.8158 Da; putative annotation: N/A; putative formula: C64H108O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.870000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:2861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348201", "EXTRACTSCAN": "26662", "SCANS": "26662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9600000000-a01c9078cbc0c93b8c4e"}, "peaks": [[59.012299, 899.0], [60.578499, 28.0], [71.012299, 625.0], [75.340698, 35.0], [75.8853, 32.0], [84.399696, 32.0], [85.027901, 99.0], [87.007004, 38.0], [89.022903, 999.0], [97.384499, 31.0], [101.022903, 632.0], [105.304497, 34.0], [113.022903, 490.0], [119.0336, 490.0], [131.0336, 64.0], [143.0336, 148.0], [149.044601, 50.0], [161.044296, 109.0], [179.055603, 128.0], [197.632294, 38.0], [200.777298, 33.0], [403.53891, 37.0], [436.828888, 44.0], [540.85083, 41.0], [546.211487, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 40.0312 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_9_st2a_Amb_0h_5ul_ddms2:scan:2427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348202", "EXTRACTSCAN": "26663", "SCANS": "26663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9800000000-f8b549b4f46e5db9c033"}, "peaks": [[57.033501, 53.0], [59.012901, 999.0], [61.9874, 22.0], [71.049301, 22.0], [72.992203, 22.0], [75.007797, 10.0], [81.0336, 11.0], [83.0242, 24.0], [83.049301, 24.0], [85.028503, 52.0], [85.929001, 10.0], [99.044296, 41.0], [100.952599, 53.0], [101.023598, 17.0], [103.0028, 12.0], [103.0392, 175.0], [109.064796, 10.0], [111.044296, 25.0], [114.987801, 40.0], [127.0756, 186.0], [129.054901, 303.0], [142.982803, 39.0], [144.942398, 12.0], [147.065598, 104.0], [148.050995, 10.0], [160.891998, 13.0], [162.030304, 17.0], [171.065903, 29.0], [173.0634, 18.0], [189.076706, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 499.4532 Da; putative annotation: N/A; putative formula: C29H61N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.478000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087951:DOM_Interlab-LCMS_Lab1_A_Neg_MS2_rep2:scan:3225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348203", "EXTRACTSCAN": "26664", "SCANS": "26664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-8900108000-2dd44b465735568ad029"}, "peaks": [[75.0075, 119.0], [80.8806, 16.0], [85.028198, 489.0], [85.033203, 31.0], [87.0075, 199.0], [89.023102, 100.0], [89.426697, 21.0], [95.012604, 48.0], [99.007599, 81.0], [101.023201, 43.0], [103.002296, 19.0], [113.023102, 762.0], [115.002403, 27.0], [117.018097, 23.0], [117.374901, 20.0], [131.033798, 30.0], [149.560898, 19.0], [157.012299, 25.0], [160.424103, 16.0], [169.158493, 85.0], [175.023102, 50.0], [193.033997, 25.0], [215.164597, 31.0], [240.193802, 20.0], [282.276703, 40.0], [358.728912, 20.0], [480.439789, 37.0], [498.445587, 97.0], [656.470581, 31.0], [674.477722, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 222.8666 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.891000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:10025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348204", "EXTRACTSCAN": "26665", "SCANS": "26665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kj-5900000000-29cf3164eda693933528"}, "peaks": [[57.034302, 68.0], [59.0135, 203.0], [71.013496, 199.0], [71.810898, 44.0], [72.992798, 234.0], [73.029099, 195.0], [73.844299, 47.0], [74.0075, 43.0], [81.164902, 41.0], [85.029099, 547.0], [86.032501, 56.0], [89.0242, 77.0], [89.263603, 45.0], [89.9618, 46.0], [95.013802, 110.0], [101.024696, 81.0], [103.931099, 133.0], [113.024101, 999.0], [114.027199, 148.0], [115.003197, 77.0], [131.034897, 139.0], [147.921204, 270.0], [149.927094, 36.0], [149.936493, 372.0], [157.014297, 51.0], [175.024902, 162.0], [177.128693, 177.0], [178.131897, 81.0], [185.302795, 49.0], [185.807007, 44.0], [188.119995, 45.0], [193.035995, 61.0], [193.926804, 287.0], [266.752411, 43.0], [280.545288, 40.0], [281.480408, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 54.9682 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B3_Hilic_neg:scan:1626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348205", "EXTRACTSCAN": "26666", "SCANS": "26666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7900000000-bc19fe77602c6fefd5de"}, "peaks": [[61.987499, 66.0], [65.014801, 97.0], [65.999702, 152.0], [67.0037, 39.0], [67.0158, 30.0], [68.010201, 50.0], [69.001801, 40.0], [72.992897, 62.0], [75.006699, 42.0], [75.012604, 16.0], [77.0149, 32.0], [77.038803, 472.0], [80.0149, 22.0], [82.041199, 16.0], [83.025597, 192.0], [92.021202, 69.0], [94.024597, 23.0], [95.022003, 18.0], [95.034103, 35.0], [97.039299, 95.0], [98.027496, 36.0], [108.020401, 63.0], [110.0308, 114.0], [120.0131, 79.0], [121.031799, 113.0], [121.0429, 26.0], [121.997803, 999.0], [122.029503, 27.0], [123.018402, 20.0], [124.018204, 27.0], [125.026398, 13.0], [137.031403, 56.0], [138.020203, 14.0], [149.007202, 59.0], [165.000595, 147.0], [165.041901, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 14.0511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:2410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348206", "EXTRACTSCAN": "26667", "SCANS": "26667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015i-6900000000-1c10e33b526f2d841dca"}, "peaks": [[51.737701, 50.0], [57.0331, 77.0], [59.012402, 216.0], [65.001999, 999.0], [67.017601, 85.0], [69.033203, 112.0], [69.210197, 44.0], [70.304802, 146.0], [71.048798, 45.0], [79.017502, 239.0], [80.001198, 45.0], [81.033501, 47.0], [82.927803, 53.0], [83.048599, 73.0], [95.012604, 104.0], [95.048897, 137.0], [95.085403, 141.0], [97.028198, 76.0], [97.064697, 67.0], [100.316803, 45.0], [102.869301, 52.0], [107.048599, 83.0], [109.028702, 42.0], [109.064598, 159.0], [111.007401, 52.0], [111.043701, 114.0], [111.079597, 68.0], [121.0644, 150.0], [123.007202, 123.0], [123.043999, 86.0], [124.015404, 81.0], [137.869003, 42.0], [138.962494, 86.0], [139.038605, 79.0], [139.075195, 642.0], [148.632904, 54.0], [151.002197, 100.0], [151.039001, 67.0], [154.8302, 49.0], [154.959305, 102.0], [155.070694, 58.0], [165.054596, 122.0], [167.059097, 48.0], [167.097107, 53.0], [168.005005, 113.0], [183.029205, 306.0], [183.065201, 444.0], [183.101395, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 453.3456 Da; putative annotation: N/A; putative formula: C26H47NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097031_n:scan:2113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348207", "EXTRACTSCAN": "26668", "SCANS": "26668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pj0-9410003000-9861de59ba9ff968efa7"}, "peaks": [[51.317902, 40.0], [59.009602, 59.0], [59.012402, 945.0], [65.1064, 45.0], [67.118797, 49.0], [70.028099, 67.0], [70.306198, 52.0], [71.012398, 578.0], [77.869102, 50.0], [83.049004, 74.0], [85.028099, 97.0], [89.023003, 716.0], [91.311699, 50.0], [91.676804, 50.0], [99.007599, 58.0], [101.023102, 627.0], [101.947899, 56.0], [104.5681, 47.0], [109.064598, 49.0], [113.022598, 255.0], [119.033401, 317.0], [123.750999, 49.0], [126.091202, 108.0], [155.456696, 51.0], [161.044998, 55.0], [207.5439, 54.0], [253.254303, 232.0], [293.181213, 67.0], [299.259308, 77.0], [339.203705, 72.0], [340.284607, 66.0], [344.262299, 55.0], [361.167114, 78.0], [408.346893, 126.0], [426.359894, 68.0], [632.402222, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 592.3606 Da; putative annotation: N/A; putative formula: C33H52O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348208", "EXTRACTSCAN": "26669", "SCANS": "26669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700000600-c1e6d492fc77cca8a6da"}, "peaks": [[58.004601, 32.0], [59.0126, 334.0], [71.012604, 355.0], [72.991798, 24.0], [73.028099, 25.0], [75.007004, 16.0], [76.465897, 13.0], [83.012199, 15.0], [85.028, 62.0], [87.0075, 29.0], [89.023102, 566.0], [95.0121, 25.0], [101.023201, 364.0], [110.014503, 14.0], [113.0233, 238.0], [119.033897, 310.0], [131.033707, 36.0], [143.033798, 80.0], [149.044403, 25.0], [149.819, 13.0], [161.044601, 54.0], [179.055099, 97.0], [270.420898, 16.0], [347.095612, 14.0], [455.774994, 16.0], [463.306793, 142.0], [609.357971, 14.0], [625.35791, 77.0], [771.41803, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 104.0262 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C9:scan:880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348209", "EXTRACTSCAN": "26670", "SCANS": "26670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0930100000-64c12d7ce4c2a350529f"}, "peaks": [[59.0131, 36.0], [71.013298, 13.0], [77.892998, 11.0], [83.049698, 12.0], [85.029198, 20.0], [89.024002, 13.0], [93.034103, 34.0], [95.013397, 14.0], [97.065498, 38.0], [107.050201, 28.0], [108.0215, 822.0], [109.029404, 187.0], [111.081299, 49.0], [113.060501, 12.0], [115.076302, 10.0], [121.029404, 81.0], [123.045097, 16.0], [125.024696, 11.0], [125.097603, 11.0], [127.076302, 64.0], [129.055496, 17.0], [133.029404, 20.0], [141.092499, 27.0], [143.071503, 40.0], [145.050507, 17.0], [151.039795, 48.0], [152.011505, 999.0], [153.019394, 478.0], [153.032303, 14.0], [155.107697, 22.0], [159.066696, 55.0], [163.040298, 42.0], [165.019302, 20.0], [167.034393, 11.0], [171.066498, 14.0], [173.081894, 68.0], [187.097305, 13.0], [188.583206, 12.0], [189.077499, 12.0], [213.092194, 736.0], [217.108002, 16.0], [231.087097, 13.0], [233.103699, 23.0], [247.118698, 28.0], [257.082001, 496.0], [291.145813, 14.0], [297.060699, 12.0], [359.015808, 11.0], [419.098602, 531.0], [419.185394, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 226.1567 Da; putative annotation: N/A; putative formula: C13H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:10521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348210", "EXTRACTSCAN": "26671", "SCANS": "26671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-36d01b4ac1e845957783"}, "peaks": [[52.5616, 46.0], [56.0839, 46.0], [57.033901, 929.0], [59.013199, 999.0], [61.987499, 90.0], [62.289501, 52.0], [64.435402, 54.0], [71.013298, 420.0], [73.0289, 80.0], [76.289803, 55.0], [76.665901, 52.0], [78.958397, 54.0], [82.395302, 55.0], [85.029297, 65.0], [87.318703, 52.0], [89.024002, 252.0], [98.686798, 51.0], [99.008598, 96.0], [99.044899, 988.0], [100.965202, 66.0], [101.024101, 597.0], [101.514297, 56.0], [108.243401, 72.0], [113.024399, 211.0], [116.588402, 60.0], [119.035004, 90.0], [125.024498, 200.0], [134.962402, 61.0], [160.001694, 61.0], [161.045395, 105.0], [161.7556, 58.0], [263.149902, 229.0], [303.951508, 57.0], [350.215515, 68.0], [405.213409, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 565.4419 Da; putative annotation: N/A; putative formula: C27H59N5O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.498000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_C_Sept_m1:scan:1739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348211", "EXTRACTSCAN": "26672", "SCANS": "26672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zj1-9363012000-0927b3fefb127d139f54"}, "peaks": [[59.008701, 910.0], [60.011902, 32.0], [71.0084, 497.0], [72.988197, 28.0], [78.954803, 999.0], [78.959099, 37.0], [83.010002, 32.0], [85.026299, 121.0], [89.021599, 423.0], [90.108002, 26.0], [94.993401, 35.0], [95.012604, 30.0], [101.023399, 330.0], [113.023598, 221.0], [119.033897, 201.0], [140.011002, 158.0], [143.034103, 34.0], [152.995102, 115.0], [161.044907, 42.0], [168.042603, 36.0], [179.055695, 76.0], [196.038101, 33.0], [237.221802, 150.0], [239.2379, 38.0], [253.217804, 41.0], [254.248306, 37.0], [255.232803, 190.0], [257.22699, 102.0], [263.237, 25.0], [279.232788, 138.0], [280.237305, 38.0], [280.265015, 179.0], [281.248413, 956.0], [282.252106, 169.0], [283.266205, 233.0], [284.267212, 76.0], [301.21759, 539.0], [302.220886, 110.0], [303.23291, 287.0], [304.235413, 37.0], [327.232391, 180.0], [436.279205, 26.0], [460.283997, 73.0], [536.503479, 436.0], [537.505188, 148.0], [698.556885, 592.0], [699.566284, 198.0], [700.554382, 26.0], [743.537476, 33.0], [744.497986, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 68.7526 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.851000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Nov_m12:scan:2941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348212", "EXTRACTSCAN": "26673", "SCANS": "26673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-5930000000-71b0ba6962cf3811c33b"}, "peaks": [[58.9538, 17.0], [71.833603, 20.0], [74.949203, 26.0], [76.944901, 31.0], [78.954803, 20.0], [79.953102, 26.0], [87.005997, 999.0], [87.922302, 130.0], [88.0093, 25.0], [89.021797, 18.0], [92.918602, 68.0], [98.060303, 148.0], [99.925003, 97.0], [102.947899, 383.0], [103.919197, 144.0], [108.410599, 18.0], [112.984802, 25.0], [115.882698, 18.0], [118.942703, 69.0], [119.033997, 35.0], [120.938599, 22.0], [127.616898, 17.0], [130.887894, 122.0], [134.913498, 19.0], [136.909393, 61.0], [146.937805, 224.0], [146.960297, 279.0], [154.994095, 19.0], [162.877304, 25.0], [164.927505, 75.0], [170.045303, 107.0], [174.877502, 258.0], [174.955307, 527.0], [175.849396, 21.0], [178.919998, 63.0], [190.927994, 105.0], [193.860703, 18.0], [210.0383, 35.0], [218.867905, 245.0], [236.880203, 25.0], [242.943405, 75.0], [243.861404, 18.0], [258.822113, 30.0], [262.858093, 414.0], [280.86911, 112.0], [308.098511, 179.0], [319.89209, 26.0], [369.643799, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 518.3817 Da; putative annotation: N/A; putative formula: C28H54O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.438000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:2398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348213", "EXTRACTSCAN": "26674", "SCANS": "26674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9500000000-831f99ba27e7f99c3cf8"}, "peaks": [[55.017502, 16.0], [57.0331, 12.0], [58.004601, 15.0], [59.012402, 918.0], [71.012398, 660.0], [72.991699, 27.0], [73.028099, 58.0], [83.012398, 39.0], [85.028099, 105.0], [87.007301, 39.0], [89.023003, 999.0], [95.012497, 38.0], [99.007401, 16.0], [101.023102, 818.0], [113.023102, 358.0], [119.033699, 424.0], [125.023102, 11.0], [131.033707, 53.0], [143.033798, 67.0], [149.044601, 25.0], [161.044403, 37.0], [179.055206, 69.0], [373.331787, 12.0], [535.385193, 21.0], [697.437683, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 224.6239 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000791:scan:2480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348214", "EXTRACTSCAN": "26675", "SCANS": "26675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9738200000-207bd8872579f396104d"}, "peaks": [[59.012501, 878.0], [60.0158, 28.0], [61.9869, 163.0], [66.137604, 55.0], [66.139603, 12.0], [71.012398, 62.0], [72.015701, 11.0], [73.028198, 11.0], [86.0233, 14.0], [89.022903, 211.0], [90.026398, 21.0], [91.027298, 53.0], [101.023102, 61.0], [113.022797, 48.0], [114.067101, 13.0], [119.033501, 101.0], [121.028, 285.0], [121.038101, 30.0], [123.0438, 169.0], [143.034103, 27.0], [144.037201, 12.0], [161.044998, 56.0], [162.047897, 11.0], [179.055801, 187.0], [180.058899, 60.0], [181.059692, 133.0], [245.190399, 34.0], [255.231995, 11.0], [259.098511, 10.0], [267.232513, 54.0], [279.232605, 190.0], [281.2323, 12.0], [281.248108, 155.0], [282.243805, 26.0], [283.263, 12.0], [293.179504, 10.0], [299.201202, 56.0], [312.253601, 24.0], [341.108704, 133.0], [342.111694, 108.0], [343.11319, 999.0], [344.116089, 73.0], [357.188995, 33.0], [359.259796, 53.0], [367.264313, 26.0], [403.195709, 31.0], [403.248108, 170.0], [403.322388, 20.0], [403.357513, 169.0], [404.149597, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 458.3765 Da; putative annotation: N/A; putative formula: C30H50O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B10_Apple_Apple1:scan:3374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348215", "EXTRACTSCAN": "26676", "SCANS": "26676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cki-9500100000-e1b78d16ea1d3ac5b847"}, "peaks": [[57.865501, 97.0], [59.013, 999.0], [65.440102, 108.0], [68.994698, 514.0], [71.013397, 552.0], [85.029297, 109.0], [89.023697, 929.0], [90.675102, 109.0], [91.011002, 120.0], [94.994698, 182.0], [101.024101, 234.0], [105.019302, 111.0], [112.985497, 485.0], [113.025398, 192.0], [119.0345, 248.0], [125.096901, 482.0], [146.950897, 113.0], [179.057205, 174.0], [187.097504, 154.0], [256.542206, 127.0], [428.377197, 154.0], [435.297211, 130.0], [493.881012, 151.0], [547.092224, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[[4-(2,4-dihydroxy-3,5,6-trimethylbenzoyl)oxy-2-hydroxy-6-methylbenzoyl]amino]-3-hydroxybutanoic acid (delta mass: 921.0004 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1367.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_RA2_01_2964:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348216", "EXTRACTSCAN": "26677", "SCANS": "26677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0690100000-085565511c978e99d6f6"}, "peaks": [[100.004303, 195.0], [105.034798, 30.0], [133.063904, 31.0], [133.534607, 14.0], [144.029099, 159.0], [149.023804, 139.0], [150.026901, 15.0], [151.075699, 125.0], [152.079407, 10.0], [162.095901, 23.0], [167.034607, 186.0], [177.055603, 110.0], [178.059097, 11.0], [190.087006, 45.0], [195.068298, 30.0], [208.093704, 28.0], [234.072601, 13.0], [234.113907, 60.0], [252.045303, 13.0], [252.087402, 215.0], [253.092606, 18.0], [296.06131, 10.0], [296.114807, 999.0], [297.116089, 88.0], [298.108398, 10.0], [446.144501, 179.0], [447.151611, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 310.2138 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348217", "EXTRACTSCAN": "26678", "SCANS": "26678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0900000000-7aea08a2b1671dafff31"}, "peaks": [[59.012299, 24.0], [69.033096, 13.0], [71.012398, 47.0], [72.991699, 52.0], [81.032799, 13.0], [85.028099, 67.0], [91.797401, 12.0], [91.802101, 14.0], [93.032997, 12.0], [95.012398, 42.0], [101.022797, 21.0], [108.012901, 15.0], [108.020302, 423.0], [109.028099, 431.0], [113.022903, 17.0], [116.927002, 35.0], [119.048798, 19.0], [121.028099, 33.0], [123.007401, 29.0], [123.043404, 17.0], [133.028, 23.0], [134.036102, 16.0], [135.0439, 257.0], [136.046799, 14.0], [137.023193, 16.0], [145.028198, 67.0], [149.059601, 12.0], [151.039001, 27.0], [152.0103, 999.0], [153.018204, 309.0], [161.023499, 111.0], [163.038498, 66.0], [163.075607, 12.0], [165.018402, 17.0], [171.101593, 36.0], [175.039398, 12.0], [178.026199, 12.0], [179.033997, 73.0], [180.038696, 12.0], [193.048798, 18.0], [197.044098, 46.0], [211.132996, 34.0], [229.144302, 29.0], [240.355103, 12.0], [241.011795, 14.0], [301.109192, 17.0], [317.195892, 18.0], [327.217987, 124.0], [463.235596, 13.0], [625.284973, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 474.2114 Da; putative annotation: Jasminoside Q; putative formula: C22H34O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:11372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348218", "EXTRACTSCAN": "26679", "SCANS": "26679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9852000000-f24954795d175d92cabe"}, "peaks": [[50.338902, 90.0], [52.2384, 90.0], [52.6828, 80.0], [54.169701, 75.0], [56.981998, 84.0], [57.660099, 79.0], [59.013199, 499.0], [60.223202, 82.0], [69.714104, 100.0], [71.013199, 343.0], [73.681999, 86.0], [83.050003, 110.0], [89.024002, 626.0], [101.0242, 521.0], [112.985901, 128.0], [113.0242, 137.0], [119.035004, 107.0], [125.0243, 260.0], [140.273697, 92.0], [141.736496, 126.0], [143.034805, 100.0], [149.984695, 98.0], [150.701401, 92.0], [169.014206, 154.0], [171.102493, 156.0], [179.057098, 107.0], [181.974304, 95.0], [205.087097, 136.0], [209.118103, 999.0], [234.207993, 122.0], [254.509995, 97.0], [327.123688, 217.0], [397.134796, 315.0], [463.843689, 120.0], [499.833008, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 262.1698 Da; putative annotation: N/A; putative formula: C13H27O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348219", "EXTRACTSCAN": "26680", "SCANS": "26680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9347000000-4001c63260cf12a32b7b"}, "peaks": [[54.7822, 14.0], [59.012501, 197.0], [61.987, 17.0], [64.9021, 14.0], [67.842499, 34.0], [67.846199, 39.0], [71.012497, 238.0], [72.991501, 18.0], [89.023003, 542.0], [96.9991, 18.0], [101.023003, 38.0], [109.5392, 19.0], [113.023003, 44.0], [116.4002, 14.0], [120.819702, 16.0], [128.185303, 15.0], [131.0336, 97.0], [137.327896, 14.0], [149.044495, 144.0], [218.713394, 13.0], [225.185501, 503.0], [225.429901, 16.0], [243.195694, 16.0], [375.2388, 999.0], [411.221313, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 283.8911 Da; putative annotation: N/A; putative formula: C8H-2O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348220", "EXTRACTSCAN": "26681", "SCANS": "26681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5900000000-7d34d2cd0bde0d5a956a"}, "peaks": [[59.013, 164.0], [71.012398, 364.0], [71.0177, 99.0], [73.0299, 85.0], [75.008698, 101.0], [85.028801, 263.0], [87.005501, 166.0], [87.011497, 117.0], [89.024101, 999.0], [93.034401, 162.0], [97.029602, 101.0], [99.008797, 115.0], [99.046204, 56.0], [101.022697, 385.0], [101.029099, 103.0], [102.9981, 115.0], [103.004501, 320.0], [108.022003, 137.0], [108.043602, 68.0], [109.030602, 175.0], [110.027298, 58.0], [111.009201, 340.0], [111.045799, 56.0], [113.023399, 313.0], [113.032501, 59.0], [115.003502, 93.0], [119.0345, 310.0], [121.028999, 65.0], [123.010803, 58.0], [125.017601, 59.0], [125.025803, 97.0], [129.021103, 180.0], [131.037003, 89.0], [135.047806, 71.0], [137.024704, 198.0], [141.018005, 88.0], [147.030701, 57.0], [152.008102, 68.0], [153.022202, 88.0], [155.037506, 57.0], [159.033707, 63.0], [161.047501, 73.0], [167.035294, 85.0], [173.0457, 92.0], [179.057999, 149.0], [191.018097, 71.0], [191.056198, 277.0], [193.032806, 60.0], [195.049805, 131.0], [341.110687, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 62.0916 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_F2:scan:1206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348221", "EXTRACTSCAN": "26682", "SCANS": "26682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5i-6729000000-9888580f7c2cb58cf12d"}, "peaks": [[53.8489, 53.0], [63.005402, 230.0], [83.049797, 644.0], [93.0345, 73.0], [115.6745, 56.0], [125.097702, 103.0], [171.103302, 138.0], [179.035797, 83.0], [180.349106, 74.0], [187.098297, 136.0], [189.091995, 599.0], [293.213287, 207.0], [295.134796, 129.0], [314.020508, 60.0], [317.739807, 62.0], [337.221802, 100.0], [357.130707, 106.0], [357.22641, 999.0], [357.266602, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 367.9911 Da; putative annotation: N/A; putative formula: C8H18O8P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ha:scan:1157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348222", "EXTRACTSCAN": "26683", "SCANS": "26683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7900000000-6759ec8b5d1e73594489"}, "peaks": [[51.2509, 39.0], [59.013, 188.0], [75.008202, 173.0], [77.278801, 39.0], [85.029099, 559.0], [87.008202, 44.0], [93.749603, 39.0], [95.013702, 177.0], [99.008499, 103.0], [112.985603, 42.0], [113.024498, 999.0], [126.905197, 254.0], [151.462402, 45.0], [157.432404, 46.0], [165.676498, 54.0], [173.700806, 48.0], [175.025208, 57.0], [182.9384, 50.0], [200.979599, 103.0], [229.4776, 50.0], [300.022705, 53.0], [527.921875, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-diphosphate (delta mass: 203.0807 Da; putative annotation: N/A; putative formula: C9H9N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "606.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:4058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348223", "EXTRACTSCAN": "26684", "SCANS": "26684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-8be0acf2b34ddf0fc5d2"}, "peaks": [[62.9632, 19.0], [62.963699, 26.0], [62.964199, 23.0], [78.954697, 16.0], [78.955299, 17.0], [78.956001, 18.0], [78.956703, 80.0], [78.957298, 316.0], [78.958, 650.0], [78.958702, 999.0], [78.959297, 974.0], [78.959999, 624.0], [78.960701, 299.0], [78.961304, 94.0], [78.961998, 37.0], [78.9627, 26.0], [78.963303, 12.0], [96.967796, 26.0], [96.968697, 46.0], [96.969597, 59.0], [96.970497, 44.0], [96.971397, 24.0], [111.018799, 22.0], [111.019897, 32.0], [111.021004, 27.0], [111.022202, 16.0], [119.985497, 12.0], [158.919403, 14.0], [158.921295, 50.0], [158.923203, 91.0], [158.925095, 124.0], [158.927002, 102.0], [158.928894, 61.0], [158.930801, 23.0], [176.934692, 12.0], [176.936905, 11.0], [272.955811, 21.0], [272.960114, 20.0], [282.029785, 20.0], [282.034302, 35.0], [282.038788, 48.0], [282.043304, 39.0], [282.047791, 23.0], [300.047791, 12.0], [362.004913, 12.0], [384.96991, 27.0], [384.977112, 47.0], [384.984192, 60.0], [384.991394, 45.0], [384.998596, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 442.2452 Da; putative annotation: N/A; putative formula: C22H26N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348224", "EXTRACTSCAN": "26685", "SCANS": "26685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9600000000-8a1df8af86274f67a971"}, "peaks": [[71.012299, 142.0], [71.012802, 258.0], [71.013397, 360.0], [71.014, 306.0], [71.014503, 181.0], [71.015099, 67.0], [72.9925, 64.0], [72.993103, 63.0], [75.0075, 95.0], [75.008102, 161.0], [75.008698, 181.0], [75.0093, 119.0], [85.027603, 153.0], [85.028297, 319.0], [85.029099, 491.0], [85.0298, 473.0], [85.030602, 296.0], [85.031303, 132.0], [87.0075, 95.0], [87.008202, 161.0], [87.009003, 178.0], [87.009804, 120.0], [87.010597, 60.0], [95.012001, 78.0], [95.012802, 143.0], [95.013702, 198.0], [95.014603, 164.0], [95.015503, 96.0], [99.006798, 149.0], [99.007698, 251.0], [99.008698, 290.0], [99.009598, 206.0], [99.010498, 113.0], [103.004204, 60.0], [107.049599, 72.0], [107.050697, 73.0], [113.020401, 77.0], [113.021599, 303.0], [113.022697, 635.0], [113.023903, 991.0], [113.025002, 999.0], [113.0261, 649.0], [113.027298, 318.0], [113.028397, 88.0], [175.021805, 95.0], [175.024002, 148.0], [175.026199, 146.0], [175.028397, 91.0], [384.212494, 64.0], [384.219696, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Diphenyl-1H-indole-7-carboxylic acid (delta mass: 269.0924 Da; putative annotation: N/A; putative formula: C11H16N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G8_GG8_01_3059:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348225", "EXTRACTSCAN": "26686", "SCANS": "26686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0011090000-f89ef241029d3144b4e2"}, "peaks": [[257.089996, 77.0], [268.087494, 96.0], [324.168488, 76.0], [329.07309, 66.0], [389.168213, 53.0], [461.162109, 94.0], [535.194214, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 116.0419 Da; putative annotation: N/A; putative formula: C4H8N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060132:scan:262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348226", "EXTRACTSCAN": "26687", "SCANS": "26687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-039a5deb634772cac7ba"}, "peaks": [[70.879601, 29.0], [73.6036, 23.0], [79.213699, 22.0], [96.909103, 23.0], [98.109802, 21.0], [100.9431, 24.0], [126.010002, 26.0], [131.442902, 40.0], [131.470993, 22.0], [131.478607, 50.0], [131.485001, 28.0], [131.494202, 87.0], [131.500504, 63.0], [131.504395, 49.0], [131.509995, 71.0], [131.518707, 40.0], [131.525803, 31.0], [131.534805, 27.0], [131.5448, 23.0], [131.548904, 29.0], [133.875, 25.0], [135.031097, 999.0], [136.034393, 48.0], [136.779099, 31.0], [139.717499, 21.0], [139.916107, 27.0], [154.861603, 20.0], [155.327499, 26.0], [165.039093, 63.0], [167.789505, 27.0], [181.9888, 24.0], [191.057404, 72.0], [191.526505, 26.0], [195.385193, 21.0], [239.530304, 28.0], [256.546112, 24.0], [257.505005, 26.0], [263.076599, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 186.09 Da; putative annotation: N/A; putative formula: C10H18O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:15432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348227", "EXTRACTSCAN": "26688", "SCANS": "26688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9110000000-1c20ecee9bac0be9248f"}, "peaks": [[54.2104, 12.0], [56.7481, 13.0], [57.832001, 13.0], [59.013802, 75.0], [61.988201, 27.0], [69.202904, 76.0], [69.2071, 44.0], [81.034599, 260.0], [83.050201, 999.0], [83.055397, 31.0], [84.053497, 27.0], [102.161003, 14.0], [127.039902, 80.0], [136.080597, 15.0], [136.151398, 16.0], [145.050903, 56.0], [160.294907, 17.0], [162.839493, 19.0], [181.369293, 15.0], [203.092499, 169.0], [204.095505, 32.0], [257.177704, 26.0], [290.9841, 16.0], [392.853699, 19.0], [441.72699, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 161.2056 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82RM_BESC-904-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run956:scan:2817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348228", "EXTRACTSCAN": "26689", "SCANS": "26689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1950100000-3369b4298c681ad1e8f3"}, "peaks": [[59.013302, 23.0], [63.128799, 12.0], [63.911701, 14.0], [71.013496, 46.0], [72.437698, 11.0], [75.508003, 11.0], [77.244102, 12.0], [78.958702, 107.0], [85.029099, 34.0], [89.0242, 27.0], [91.044601, 12.0], [95.013802, 32.0], [108.021698, 375.0], [109.029503, 85.0], [121.029297, 19.0], [123.008904, 22.0], [133.029495, 172.0], [135.045395, 70.0], [137.024399, 17.0], [140.012299, 33.0], [151.039993, 51.0], [152.011505, 341.0], [152.043396, 32.0], [153.019608, 60.0], [161.024506, 364.0], [179.035599, 23.0], [214.048904, 22.0], [231.835907, 12.0], [279.232788, 999.0], [315.072815, 96.0], [425.576294, 13.0], [476.278809, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 328.2977 Da; putative annotation: N/A; putative formula: C20H40O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:2334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348229", "EXTRACTSCAN": "26690", "SCANS": "26690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9600000000-e4a797e0abb59f8b84a6"}, "peaks": [[55.017502, 17.0], [57.0331, 19.0], [58.004501, 16.0], [59.012402, 944.0], [71.012398, 679.0], [72.991798, 24.0], [73.028099, 114.0], [83.012497, 65.0], [85.028099, 153.0], [87.007401, 52.0], [89.023003, 999.0], [95.012497, 40.0], [99.0075, 33.0], [101.023102, 982.0], [113.023102, 384.0], [119.033699, 440.0], [131.033798, 50.0], [143.033798, 80.0], [149.044495, 34.0], [161.044601, 57.0], [179.055206, 115.0], [343.284912, 31.0], [345.30069, 124.0], [507.35321, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 329.9752 Da; putative annotation: N/A; putative formula: C7H11N2O7PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:10074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348230", "EXTRACTSCAN": "26691", "SCANS": "26691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9310200000-0567c66f34b49509ba99"}, "peaks": [[55.017399, 54.0], [57.033199, 230.0], [59.012501, 302.0], [71.012497, 425.0], [72.991699, 250.0], [73.028099, 44.0], [74.0233, 427.0], [75.007401, 863.0], [78.957497, 33.0], [83.012299, 46.0], [85.028099, 999.0], [86.031197, 34.0], [87.007301, 301.0], [89.023003, 85.0], [95.012497, 104.0], [96.958801, 70.0], [99.007301, 191.0], [103.002098, 58.0], [111.007202, 40.0], [112.015099, 52.0], [113.023003, 812.0], [114.026299, 44.0], [115.002403, 70.0], [116.010002, 37.0], [117.017899, 70.0], [125.095596, 31.0], [127.111504, 29.0], [129.018097, 69.0], [157.012802, 64.0], [171.102005, 81.0], [175.0233, 68.0], [193.085007, 29.0], [201.112305, 350.0], [202.115494, 40.0], [215.128006, 28.0], [223.093903, 57.0], [277.217407, 65.0], [285.184906, 71.0], [295.228607, 70.0], [313.238098, 275.0], [314.243103, 73.0], [315.196899, 28.0], [331.190613, 27.0], [432.313507, 107.0], [446.289703, 154.0], [447.292603, 57.0], [448.304413, 66.0], [489.270203, 571.0], [490.271301, 127.0], [495.297791, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 414.2023 Da; putative annotation: N/A; putative formula: C21H30N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348231", "EXTRACTSCAN": "26692", "SCANS": "26692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-7910070000-9e21ad8d6417e3c877d0"}, "peaks": [[53.328999, 18.0], [54.0037, 20.0], [54.0387, 21.0], [57.0331, 46.0], [59.012501, 179.0], [59.9184, 26.0], [71.012398, 269.0], [72.991699, 494.0], [73.028, 55.0], [75.007301, 177.0], [85.028099, 228.0], [86.5494, 21.0], [87.007301, 120.0], [89.023003, 209.0], [99.007301, 77.0], [101.023102, 64.0], [103.002296, 62.0], [110.4002, 23.0], [112.015404, 23.0], [112.581703, 27.0], [113.023201, 377.0], [115.002403, 33.0], [122.406403, 21.0], [122.605202, 28.0], [129.017395, 31.0], [131.033401, 44.0], [133.013, 457.0], [134.191299, 25.0], [153.015793, 75.0], [154.984604, 23.0], [154.995193, 821.0], [157.012497, 31.0], [165.016098, 74.0], [166.994904, 34.0], [193.034393, 178.0], [215.0168, 226.0], [247.1707, 79.0], [257.028107, 67.0], [333.205688, 149.0], [373.18689, 45.0], [396.817505, 30.0], [405.176514, 54.0], [431.190887, 62.0], [473.053101, 32.0], [539.182617, 19.0], [539.24939, 999.0], [561.229675, 989.0], [607.230774, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_ (delta mass: 67.984 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.958000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080604:Pesticide_Mix3_neg:scan:2098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348232", "EXTRACTSCAN": "26693", "SCANS": "26693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-0961700000-6bb280ca218dac957502"}, "peaks": [[84.990402, 55.0], [93.014397, 15.0], [94.994904, 18.0], [96.9907, 45.0], [110.041199, 16.0], [113.021103, 59.0], [116.997101, 19.0], [156.026794, 47.0], [174.960007, 999.0], [185.951904, 89.0], [186.929993, 26.0], [199.955093, 31.0], [201.947006, 19.0], [215.942307, 14.0], [254.917404, 25.0], [255.955093, 95.0], [258.000305, 24.0], [264.989685, 15.0], [275.961304, 632.0], [284.987915, 34.0], [293.977386, 14.0], [300.95639, 89.0], [301.990387, 77.0], [305.014587, 56.0], [332.987488, 15.0], [380.977692, 12.0], [391.235107, 13.0], [395.962097, 16.0], [402.991791, 141.0], [422.998291, 36.0], [427.0, 12.0], [438.969513, 743.0], [458.975494, 68.0], [470.997986, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.3827 Da; putative annotation: N/A; putative formula: C31H51N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.439000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E12:scan:2012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348233", "EXTRACTSCAN": "26694", "SCANS": "26694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-2effcb831c376e613e83"}, "peaks": [[52.592999, 112.0], [52.700298, 100.0], [59.0131, 480.0], [60.604301, 114.0], [60.840698, 115.0], [62.198002, 118.0], [66.732803, 130.0], [71.013298, 298.0], [71.074799, 116.0], [85.629097, 131.0], [89.0242, 999.0], [92.4142, 133.0], [101.024101, 413.0], [113.024498, 288.0], [114.350098, 129.0], [119.035202, 274.0], [143.035004, 219.0], [173.304901, 142.0], [179.056702, 184.0], [193.640793, 160.0], [349.621704, 192.0], [457.185913, 170.0], [589.812378, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00175 PE 34:1 (delta mass: 162.0562 Da; putative annotation: N/A; putative formula: C5H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "878.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_1_NEG_C18:scan:11679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348234", "EXTRACTSCAN": "26695", "SCANS": "26695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000000-7e8b60a843ce8e9b67db"}, "peaks": [[78.9589, 34.0], [122.001099, 15.0], [140.011795, 41.0], [152.996002, 46.0], [196.038406, 25.0], [253.218307, 27.0], [255.233597, 431.0], [281.249207, 999.0], [282.252808, 19.0], [283.265503, 17.0], [391.226288, 22.0], [452.279694, 24.0], [716.525085, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 424.249 Da; putative annotation: N/A; putative formula: C22H37N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:1213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348235", "EXTRACTSCAN": "26696", "SCANS": "26696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-dea123ed0ca632d3bf45"}, "peaks": [[54.674301, 120.0], [54.9151, 122.0], [59.014198, 999.0], [71.014397, 233.0], [89.024803, 286.0], [101.025002, 287.0], [109.1856, 119.0], [113.025299, 268.0], [144.066101, 117.0], [161.046997, 114.0], [245.257004, 131.0], [543.285217, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 512.1154 Da; putative annotation: N/A; putative formula: C26H26O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348236", "EXTRACTSCAN": "26697", "SCANS": "26697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02g6-6903000000-cd42e982b5174c867c12"}, "peaks": [[57.0336, 61.0], [59.010201, 20.0], [59.013, 311.0], [63.566799, 11.0], [67.017799, 12.0], [71.013199, 276.0], [72.992401, 159.0], [73.028702, 47.0], [75.008202, 122.0], [81.364899, 12.0], [83.013199, 21.0], [85.028999, 629.0], [86.032501, 17.0], [87.008202, 68.0], [89.024101, 96.0], [91.0186, 103.0], [92.083397, 81.0], [95.013496, 172.0], [96.959801, 12.0], [99.0084, 234.0], [101.023903, 39.0], [103.003304, 104.0], [108.0215, 48.0], [111.009102, 17.0], [113.024399, 865.0], [114.027802, 40.0], [115.0037, 67.0], [117.019302, 83.0], [123.045097, 426.0], [129.019104, 23.0], [131.034698, 49.0], [133.014099, 20.0], [150.055893, 13.0], [152.011597, 46.0], [157.014404, 17.0], [167.034897, 999.0], [168.038193, 82.0], [175.024902, 198.0], [175.738907, 11.0], [193.035507, 189.0], [193.940308, 12.0], [218.997498, 18.0], [230.011597, 18.0], [261.007294, 12.0], [269.066101, 12.0], [324.071198, 37.0], [343.0672, 979.0], [344.070496, 115.0], [361.150208, 49.0], [376.561707, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 254.0475 Da; putative annotation: N/A; putative formula: C9H10N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348237", "EXTRACTSCAN": "26698", "SCANS": "26698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01y9-9400000000-93521bef441dd23d6733"}, "peaks": [[57.033199, 66.0], [59.0075, 54.0], [59.012501, 410.0], [71.012398, 429.0], [72.9916, 168.0], [73.028, 109.0], [75.007301, 195.0], [82.028999, 60.0], [85.028099, 854.0], [87.007202, 119.0], [89.022903, 153.0], [91.8041, 79.0], [93.036301, 62.0], [95.012604, 203.0], [96.958702, 287.0], [99.007401, 151.0], [103.002403, 80.0], [104.669601, 58.0], [113.023102, 999.0], [117.017899, 120.0], [126.423798, 70.0], [160.362503, 79.0], [175.024902, 71.0], [184.171097, 68.0], [185.118393, 99.0], [193.034103, 144.0], [198.892593, 75.0], [253.144608, 125.0], [254.605606, 92.0], [307.670685, 70.0], [331.058594, 74.0], [429.208588, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 435.1669 Da; putative annotation: N/A; putative formula: C22H17N11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "610.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348238", "EXTRACTSCAN": "26699", "SCANS": "26699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029f-4609070000-a593f3ae41361ad6c7cb"}, "peaks": [[71.013802, 37.0], [75.008698, 31.0], [85.0299, 267.0], [87.008904, 31.0], [95.014397, 164.0], [99.009201, 106.0], [103.004402, 44.0], [113.025002, 685.0], [115.004204, 22.0], [117.0196, 32.0], [129.019699, 25.0], [157.015305, 11.0], [173.876099, 10.0], [175.025894, 155.0], [280.06311, 24.0], [294.07901, 58.0], [309.102509, 44.0], [337.134186, 80.0], [338.141998, 656.0], [366.173309, 502.0], [542.206787, 999.0], [610.194885, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 252.1015 Da; putative annotation: 11,22-dimethyl (6E,17E)-3,14-dioxo-8,19-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-4,9,15,20-tetraoxatricyclo[16.4.0.0?,]docosa-6,10,17,21-tetraene-11,22-dicarboxylate; putative formula: C13H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348239", "EXTRACTSCAN": "26700", "SCANS": "26700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgi-6900300000-3bf7f161937006d904dd"}, "peaks": [[59.014099, 626.0], [62.8764, 66.0], [64.075699, 67.0], [71.014297, 363.0], [73.029701, 119.0], [83.014099, 87.0], [85.0298, 105.0], [89.024803, 513.0], [101.024902, 437.0], [108.022797, 111.0], [109.0299, 160.0], [113.025299, 193.0], [119.035698, 172.0], [122.486, 66.0], [143.105301, 60.0], [152.0121, 871.0], [161.046707, 144.0], [163.039703, 98.0], [193.051895, 208.0], [255.836807, 67.0], [269.103912, 134.0], [277.182587, 71.0], [329.441895, 62.0], [340.889587, 80.0], [385.15271, 79.0], [431.117798, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 250.1574 Da; putative annotation: N/A; putative formula: C15H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_G11:scan:959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348240", "EXTRACTSCAN": "26701", "SCANS": "26701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-7900100000-8472bc4b78e553cb8c21"}, "peaks": [[50.433201, 40.0], [50.505001, 50.0], [57.0341, 54.0], [59.013302, 999.0], [59.015999, 57.0], [71.013496, 191.0], [75.008301, 52.0], [75.118202, 44.0], [85.008003, 68.0], [85.029602, 151.0], [89.0242, 355.0], [91.916199, 66.0], [97.066002, 77.0], [99.009003, 72.0], [99.045601, 100.0], [101.024597, 147.0], [111.010101, 51.0], [113.024498, 119.0], [115.040497, 66.0], [119.0355, 82.0], [123.0821, 119.0], [125.097702, 219.0], [127.113297, 63.0], [131.072006, 146.0], [141.092499, 69.0], [144.509399, 62.0], [145.087799, 110.0], [151.076706, 98.0], [159.1035, 223.0], [167.108093, 59.0], [169.087997, 199.0], [171.103195, 332.0], [179.056702, 105.0], [179.108795, 57.0], [187.097794, 459.0], [197.119003, 133.0], [217.109802, 69.0], [241.108704, 83.0], [261.772095, 61.0], [289.073486, 70.0], [322.469513, 64.0], [379.650696, 58.0], [380.013794, 74.0], [429.207611, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 190.0848 Da; putative annotation: N/A; putative formula: C9H18S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:4977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348241", "EXTRACTSCAN": "26702", "SCANS": "26702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9601000000-22127da44b9bab92a28d"}, "peaks": [[58.726501, 24.0], [59.012798, 206.0], [71.012901, 201.0], [73.028297, 41.0], [82.5158, 31.0], [85.028297, 45.0], [89.023399, 999.0], [89.0298, 44.0], [101.023499, 200.0], [113.023598, 216.0], [113.031097, 42.0], [119.033897, 108.0], [125.022202, 26.0], [128.0345, 201.0], [129.037796, 32.0], [130.086197, 31.0], [131.033493, 64.0], [139.774796, 33.0], [143.033997, 51.0], [145.061096, 38.0], [160.246994, 30.0], [161.044601, 53.0], [207.087097, 105.0], [228.2939, 28.0], [309.118286, 35.0], [369.133911, 163.0], [369.182495, 69.0], [531.195374, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 262.1462 Da; putative annotation: N/A; putative formula: C10H22N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW13_PLANK_NEG:scan:5109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348242", "EXTRACTSCAN": "26703", "SCANS": "26703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5113900000-5c6708810a3ee2df86da"}, "peaks": [[51.467899, 49.0], [59.014, 13.0], [78.959, 330.0], [78.964699, 20.0], [96.969597, 196.0], [96.976898, 11.0], [112.985802, 19.0], [138.921097, 26.0], [138.980301, 105.0], [241.012207, 141.0], [249.113403, 28.0], [259.022705, 21.0], [301.157104, 248.0], [301.198212, 19.0], [343.167694, 210.0], [445.199097, 78.0], [463.2099, 999.0], [503.200806, 11.0], [521.155701, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 349.109 Da; putative annotation: N/A; putative formula: C18H16N5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:4906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348243", "EXTRACTSCAN": "26704", "SCANS": "26704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-fbbf6769b81423368f8d"}, "peaks": [[73.027397, 34.0], [89.023201, 32.0], [97.026703, 23.0], [101.022102, 120.0], [113.0205, 23.0], [115.039001, 13.0], [119.031303, 15.0], [143.032303, 88.0], [161.044601, 999.0], [179.055099, 395.0], [263.077087, 85.0], [281.088989, 14.0], [341.109985, 72.0], [690.22583, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 130.9458 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:4399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348244", "EXTRACTSCAN": "26705", "SCANS": "26705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9763000000-a3717b6bcf4193d04056"}, "peaks": [[57.602901, 68.0], [58.773201, 65.0], [59.013199, 917.0], [59.576099, 63.0], [63.195801, 68.0], [65.147697, 78.0], [69.204002, 93.0], [70.648102, 74.0], [71.013298, 571.0], [71.0149, 76.0], [73.010101, 98.0], [73.029099, 75.0], [74.502403, 72.0], [77.985497, 72.0], [78.140999, 85.0], [84.0, 80.0], [85.029099, 95.0], [87.349602, 95.0], [89.013298, 75.0], [89.024101, 815.0], [90.027702, 83.0], [101.0243, 767.0], [111.519501, 93.0], [113.024498, 193.0], [119.035004, 283.0], [127.944099, 144.0], [129.055496, 397.0], [161.045197, 98.0], [164.071701, 89.0], [171.933594, 117.0], [174.955795, 411.0], [177.019302, 163.0], [179.034897, 151.0], [193.923706, 87.0], [201.042206, 87.0], [205.013901, 125.0], [205.050995, 252.0], [207.108002, 93.0], [220.006302, 946.0], [221.009705, 157.0], [223.024094, 128.0], [238.017197, 233.0], [263.997009, 107.0], [264.998688, 116.0], [282.006195, 474.0], [309.11911, 999.0], [310.122803, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 104.2077 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:5378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348245", "EXTRACTSCAN": "26706", "SCANS": "26706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4390000000-a3289757380ab332d0fb"}, "peaks": [[55.0186, 15.0], [58.005501, 15.0], [59.013599, 178.0], [71.013603, 163.0], [72.992798, 28.0], [73.029198, 14.0], [76.575699, 11.0], [84.283501, 11.0], [85.029198, 34.0], [89.024101, 123.0], [101.0242, 105.0], [113.024101, 60.0], [119.034897, 70.0], [121.050499, 61.0], [122.368797, 14.0], [123.447197, 12.0], [143.035294, 22.0], [161.045593, 67.0], [179.056107, 30.0], [195.785904, 14.0], [212.945694, 86.0], [248.201599, 12.0], [270.202393, 12.0], [283.102295, 121.0], [283.263702, 999.0], [283.299988, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 599.5138 Da; putative annotation: N/A; putative formula: C36H65N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P3_Aq-Org_Mixed_B6:scan:1661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348246", "EXTRACTSCAN": "26707", "SCANS": "26707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9362000200-539c1bcca9079a8cad7d"}, "peaks": [[58.005699, 16.0], [59.013599, 834.0], [61.222, 10.0], [63.503799, 10.0], [71.013802, 470.0], [72.993103, 24.0], [78.959099, 117.0], [83.014297, 12.0], [85.029503, 98.0], [87.008598, 17.0], [89.024399, 376.0], [95.013496, 16.0], [101.024498, 259.0], [113.024498, 138.0], [115.302399, 11.0], [119.035004, 160.0], [131.034607, 15.0], [131.326294, 11.0], [134.299805, 11.0], [143.035004, 58.0], [160.694794, 12.0], [161.045502, 43.0], [168.042694, 12.0], [179.056305, 147.0], [225.223007, 210.0], [253.217102, 21.0], [255.233002, 999.0], [267.232605, 12.0], [271.228088, 80.0], [296.262207, 20.0], [312.035095, 15.0], [314.272614, 13.0], [326.270508, 434.0], [429.947388, 11.0], [480.309296, 14.0], [551.175171, 11.0], [552.50061, 23.0], [570.509888, 24.0], [718.542175, 92.0], [732.56543, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 324.9752 Da; putative annotation: N/A; putative formula: C9H11NO6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:4421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348247", "EXTRACTSCAN": "26708", "SCANS": "26708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01y9-9400000000-1f2c3d91928851fd8142"}, "peaks": [[55.017502, 41.0], [57.033298, 173.0], [59.0126, 397.0], [61.987099, 44.0], [71.012497, 483.0], [72.991798, 248.0], [73.028198, 133.0], [75.007401, 962.0], [79.9561, 72.0], [83.012398, 46.0], [85.028099, 999.0], [86.0317, 39.0], [87.0075, 245.0], [88.039001, 56.0], [89.005402, 49.0], [89.022903, 179.0], [95.012299, 131.0], [96.958801, 58.0], [99.007401, 196.0], [99.9245, 75.0], [100.932297, 62.0], [101.023201, 50.0], [103.002197, 58.0], [113.023102, 959.0], [114.026398, 47.0], [115.002403, 76.0], [115.919502, 64.0], [116.927299, 301.0], [117.018402, 98.0], [117.926598, 36.0], [129.018204, 59.0], [131.033203, 34.0], [149.059906, 62.0], [150.067993, 36.0], [157.013199, 73.0], [163.074905, 34.0], [175.024307, 113.0], [201.112701, 71.0], [231.100296, 48.0], [235.039597, 34.0], [257.079712, 66.0], [269.045502, 103.0], [313.239502, 62.0], [333.207703, 60.0], [473.283905, 56.0], [481.241608, 35.0], [483.259308, 74.0], [489.270813, 107.0], [490.273285, 34.0], [495.221802, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoberteroin (delta mass: 2.9971 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-06-ESIneg_01_30829:scan:1539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348248", "EXTRACTSCAN": "26709", "SCANS": "26709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000100000-aa8601a98038beebc416"}, "peaks": [[69.033699, 10.0], [71.013397, 35.0], [74.990898, 262.0], [75.994102, 32.0], [76.987, 56.0], [79.957298, 127.0], [81.953499, 14.0], [85.028801, 18.0], [95.952003, 488.0], [96.115799, 12.0], [96.9599, 999.0], [97.188797, 12.0], [97.304298, 10.0], [97.383598, 12.0], [97.455498, 10.0], [97.948898, 40.0], [97.959, 32.0], [98.9561, 78.0], [101.025002, 13.0], [192.054596, 10.0], [233.832703, 37.0], [255.087708, 10.0], [259.013702, 30.0], [274.987793, 17.0], [434.061401, 118.0], [435.063385, 111.0], [436.064606, 21.0], [437.060394, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 60.0207 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_12wk_1_of_4_MeOHExt__Run20:scan:2895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348249", "EXTRACTSCAN": "26710", "SCANS": "26710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-4bec53f2005c4d25f649"}, "peaks": [[52.233501, 18.0], [59.012402, 105.0], [61.987, 199.0], [65.341202, 19.0], [89.264198, 22.0], [91.386902, 21.0], [97.002502, 26.0], [107.049103, 46.0], [135.0439, 999.0], [136.047195, 36.0], [141.015503, 60.0], [157.035706, 148.0], [159.515793, 28.0], [173.800705, 28.0], [179.921707, 51.0], [224.095795, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 517.3259 Da; putative annotation: N/A; putative formula: C27H51NO4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "696.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B6:scan:1770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348250", "EXTRACTSCAN": "26711", "SCANS": "26711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9662000000-cd414daad3c49e822aae"}, "peaks": [[52.269501, 72.0], [59.013199, 301.0], [71.013496, 183.0], [72.306999, 89.0], [73.439903, 96.0], [83.509598, 83.0], [85.224098, 99.0], [87.008598, 124.0], [89.0242, 400.0], [97.029099, 98.0], [99.720497, 95.0], [101.024597, 275.0], [113.024803, 124.0], [125.024803, 127.0], [129.254898, 108.0], [161.046204, 100.0], [165.028198, 95.0], [176.480194, 87.0], [179.054504, 92.0], [186.7724, 101.0], [193.912598, 103.0], [235.083206, 225.0], [255.233093, 999.0], [397.13559, 456.0], [415.147095, 146.0], [630.639771, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 229.9752 Da; putative annotation: N/A; putative formula: C6H6N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:6805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348251", "EXTRACTSCAN": "26712", "SCANS": "26712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9600100000-e02ec9e412a73bfa3309"}, "peaks": [[55.017502, 42.0], [57.033199, 162.0], [58.028301, 39.0], [59.012501, 437.0], [71.008698, 34.0], [71.012398, 511.0], [72.9916, 368.0], [73.028099, 280.0], [75.007301, 427.0], [79.955803, 538.0], [80.963699, 54.0], [85.027901, 999.0], [87.007301, 157.0], [89.022903, 209.0], [91.793503, 48.0], [95.012299, 176.0], [96.958603, 300.0], [99.007103, 91.0], [101.022903, 82.0], [103.002296, 83.0], [113.022903, 982.0], [114.026703, 54.0], [115.002296, 124.0], [128.106598, 43.0], [133.013, 107.0], [149.059402, 56.0], [152.106903, 71.0], [154.121902, 55.0], [157.013199, 46.0], [168.138199, 233.0], [169.122604, 57.0], [170.117905, 105.0], [175.024506, 115.0], [186.149002, 926.0], [187.152603, 88.0], [191.107193, 72.0], [193.034302, 58.0], [211.132599, 73.0], [243.033096, 38.0], [283.134491, 40.0], [290.177399, 68.0], [317.175995, 44.0], [347.184906, 43.0], [349.201904, 40.0], [385.166687, 126.0], [386.171387, 48.0], [400.1427, 85.0], [402.158813, 410.0], [403.160889, 82.0], [404.161987, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 217.0954 Da; putative annotation: N/A; putative formula: C9H15NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348252", "EXTRACTSCAN": "26713", "SCANS": "26713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8910100000-143ac766447b160fd89e"}, "peaks": [[56.208801, 35.0], [59.012901, 393.0], [71.012703, 215.0], [72.992104, 81.0], [73.028099, 54.0], [75.007896, 88.0], [83.012703, 107.0], [84.5933, 37.0], [85.028503, 73.0], [87.0075, 77.0], [89.023201, 149.0], [96.959198, 266.0], [100.039497, 97.0], [101.023697, 41.0], [103.002701, 999.0], [104.016602, 40.0], [105.931702, 43.0], [112.0392, 54.0], [113.0233, 93.0], [127.039497, 38.0], [134.330902, 37.0], [154.050705, 200.0], [216.088394, 63.0], [222.745102, 85.0], [222.770599, 85.0], [287.168091, 38.0], [388.062408, 45.0], [409.798798, 48.0], [410.128296, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 78.9254 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2li_neg:scan:3557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348253", "EXTRACTSCAN": "26714", "SCANS": "26714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-d1d18273a9d15f5ac3dd"}, "peaks": [[68.787498, 88.0], [71.129402, 94.0], [77.772697, 101.0], [78.994698, 105.0], [84.886703, 121.0], [92.221001, 128.0], [107.760101, 120.0], [110.019203, 117.0], [116.247902, 108.0], [116.938904, 313.0], [127.038803, 159.0], [128.936096, 122.0], [144.960602, 999.0], [168.192993, 116.0], [171.029404, 113.0], [189.038696, 200.0], [189.075394, 206.0], [189.110397, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 651.6154 Da; putative annotation: N/A; putative formula: C41H81NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "830.672000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348254", "EXTRACTSCAN": "26715", "SCANS": "26715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2300000900-f54d89f100a10488b924"}, "peaks": [[59.0126, 92.0], [71.012604, 63.0], [89.023201, 159.0], [101.023201, 89.0], [113.0233, 56.0], [119.033997, 74.0], [131.034103, 13.0], [143.034103, 35.0], [149.044693, 14.0], [161.0448, 58.0], [179.055496, 99.0], [622.61377, 48.0], [784.666382, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 300.1361 Da; putative annotation: N/A; putative formula: C18H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:3078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348255", "EXTRACTSCAN": "26716", "SCANS": "26716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5900000000-a8d5abc0429fd4616184"}, "peaks": [[52.755199, 65.0], [55.019001, 96.0], [59.013901, 988.0], [62.493301, 67.0], [66.6754, 67.0], [71.013901, 537.0], [73.029602, 144.0], [82.241798, 72.0], [85.029404, 163.0], [89.024498, 288.0], [91.459396, 73.0], [101.024498, 224.0], [107.0504, 999.0], [107.550797, 80.0], [110.974602, 83.0], [113.0242, 178.0], [118.561996, 90.0], [119.0354, 174.0], [119.0504, 561.0], [135.081497, 118.0], [152.652496, 86.0], [152.664398, 86.0], [153.092407, 732.0], [161.045395, 125.0], [167.108093, 131.0], [183.103394, 250.0], [190.029694, 85.0], [283.218109, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309402 Methoxytyrosine (delta mass: 40.9792 Da; putative annotation: N/A; putative formula: CNO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-02:scan:443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348256", "EXTRACTSCAN": "26717", "SCANS": "26717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2910000000-43039ac22c9e52f12d2b"}, "peaks": [[59.013, 49.0], [66.034103, 21.0], [69.033897, 17.0], [71.0131, 24.0], [72.992401, 23.0], [80.049896, 26.0], [85.028999, 18.0], [94.029404, 284.0], [95.0327, 18.0], [96.044998, 14.0], [96.9692, 14.0], [97.028999, 17.0], [108.045303, 33.0], [109.029297, 14.0], [113.0243, 15.0], [115.003601, 19.0], [121.029503, 15.0], [121.065697, 21.0], [122.060997, 14.0], [123.045097, 18.0], [123.056099, 72.0], [124.040199, 999.0], [125.0243, 18.0], [125.0438, 32.0], [128.035095, 15.0], [137.060699, 22.0], [138.055801, 42.0], [139.039902, 21.0], [142.033203, 26.0], [149.060699, 51.0], [151.039597, 14.0], [152.035202, 19.0], [165.055496, 24.0], [165.092407, 14.0], [166.050903, 19.0], [167.071503, 25.0], [179.034698, 13.0], [181.050903, 23.0], [190.087402, 27.0], [191.035202, 16.0], [191.071503, 28.0], [192.066406, 17.0], [193.050293, 16.0], [208.097794, 29.0], [209.045303, 14.0], [209.082108, 21.0], [209.093201, 43.0], [210.077301, 65.0], [211.061401, 19.0], [235.061401, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 441.078 Da; putative annotation: N/A; putative formula: C24H15N3O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_Mix_marco_Phosp_Meta_Conc_220517_Neg-448:scan:4300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348257", "EXTRACTSCAN": "26718", "SCANS": "26718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4019000000-86bffb99be5d7d84987d"}, "peaks": [[78.957603, 372.0], [96.968102, 219.0], [111.018097, 19.0], [138.978806, 20.0], [150.978806, 24.0], [192.989594, 18.0], [211.000305, 124.0], [280.022186, 67.0], [323.02829, 999.0], [346.055115, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 25.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:2304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348258", "EXTRACTSCAN": "26719", "SCANS": "26719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06z0-7900000000-2a532b0177eac174d451"}, "peaks": [[57.0354, 34.0], [58.003799, 49.0], [59.013401, 759.0], [59.024601, 74.0], [71.014099, 738.0], [73.017799, 38.0], [73.030098, 38.0], [78.957001, 86.0], [78.986702, 50.0], [83.013298, 41.0], [85.028, 79.0], [87.005699, 72.0], [89.023903, 999.0], [90.0261, 47.0], [95.013199, 33.0], [96.9692, 107.0], [97.0028, 235.0], [100.038597, 45.0], [101.023003, 105.0], [107.016197, 31.0], [112.9879, 48.0], [113.022102, 278.0], [113.033699, 32.0], [114.030403, 263.0], [119.033897, 159.0], [123.032501, 33.0], [128.034302, 499.0], [128.995499, 115.0], [129.020599, 51.0], [130.048294, 115.0], [130.966797, 184.0], [131.036606, 47.0], [131.082001, 642.0], [132.082993, 103.0], [137.036697, 105.0], [144.058395, 81.0], [146.938995, 63.0], [146.966705, 72.0], [149.047501, 100.0], [151.063797, 101.0], [151.998199, 37.0], [154.062393, 125.0], [155.0569, 84.0], [157.033401, 112.0], [161.045105, 33.0], [162.075607, 52.0], [163.059692, 62.0], [164.037994, 215.0], [173.104599, 206.0], [174.954803, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coelonin (delta mass: 321.1002 Da; putative annotation: N/A; putative formula: C19H15NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098363_n:scan:1294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348259", "EXTRACTSCAN": "26720", "SCANS": "26720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1290000000-eedc7e2359d32ed1da13"}, "peaks": [[51.869099, 26.0], [53.115398, 27.0], [53.303299, 29.0], [59.012402, 47.0], [62.890099, 31.0], [70.381699, 32.0], [73.994499, 30.0], [78.635101, 35.0], [78.957603, 35.0], [95.252998, 30.0], [117.1222, 36.0], [119.543198, 31.0], [123.648903, 30.0], [142.485504, 40.0], [161.578995, 30.0], [162.673004, 34.0], [162.882004, 33.0], [163.301605, 38.0], [169.820297, 32.0], [194.380005, 30.0], [197.060501, 74.0], [198.068207, 189.0], [203.467697, 31.0], [225.055801, 152.0], [226.063004, 964.0], [226.894608, 33.0], [227.070999, 999.0], [241.087204, 122.0], [274.409698, 39.0], [327.894287, 36.0], [442.201202, 38.0], [562.198181, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 284.1618 Da; putative annotation: N/A; putative formula: C15H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348260", "EXTRACTSCAN": "26721", "SCANS": "26721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9210200000-7ac306af8d1f0fc0bdf5"}, "peaks": [[51.089699, 47.0], [54.100601, 52.0], [55.5695, 54.0], [57.0331, 257.0], [59.012402, 297.0], [60.855301, 54.0], [71.012299, 299.0], [72.9916, 167.0], [75.007202, 733.0], [85.028, 999.0], [87.0075, 84.0], [89.022598, 135.0], [91.792, 89.0], [95.012398, 126.0], [96.958504, 732.0], [99.007401, 80.0], [101.022903, 65.0], [106.2995, 76.0], [113.022903, 727.0], [167.730194, 62.0], [171.820297, 81.0], [175.022903, 76.0], [178.331406, 72.0], [223.132797, 69.0], [239.128494, 154.0], [239.1642, 117.0], [244.380005, 68.0], [288.617615, 64.0], [377.533997, 77.0], [415.182007, 435.0], [459.184113, 947.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 314.0341 Da; putative annotation: N/A; putative formula: C16H11O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348261", "EXTRACTSCAN": "26722", "SCANS": "26722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-5900000000-38f087dea2e7025e30ab"}, "peaks": [[57.033298, 60.0], [59.012402, 211.0], [71.012398, 115.0], [74.835098, 43.0], [75.007202, 142.0], [78.250801, 46.0], [78.3414, 44.0], [79.145103, 51.0], [79.955803, 58.0], [82.323502, 47.0], [85.027901, 402.0], [87.007301, 94.0], [89.023003, 67.0], [91.790703, 52.0], [92.606796, 46.0], [95.012299, 135.0], [99.007103, 178.0], [103.0019, 120.0], [107.035698, 66.0], [113.023102, 533.0], [114.578102, 51.0], [117.0177, 99.0], [124.006104, 999.0], [129.018494, 52.0], [140.087296, 48.0], [143.792999, 52.0], [150.054993, 714.0], [163.101501, 53.0], [165.7061, 53.0], [175.023499, 87.0], [182.700195, 54.0], [326.088898, 208.0], [489.058289, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Glutarylcarnitine (delta mass: 95.0377 Da; putative annotation: N/A; putative formula: C5H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D002d-14:scan:982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348262", "EXTRACTSCAN": "26723", "SCANS": "26723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-3ff8bd78bfaafb97e691"}, "peaks": [[55.376301, 30.0], [57.033298, 65.0], [59.012299, 34.0], [69.033302, 43.0], [73.028, 49.0], [73.482597, 34.0], [77.028603, 35.0], [85.028198, 143.0], [86.384499, 33.0], [87.0438, 133.0], [112.039001, 64.0], [113.0233, 147.0], [124.075798, 55.0], [131.033905, 999.0], [131.043106, 81.0], [138.091003, 61.0], [145.049606, 107.0], [146.495895, 37.0], [157.441498, 41.0], [164.928497, 77.0], [269.151886, 80.0], [305.173889, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 200.0492 Da; putative annotation: N/A; putative formula: C13H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:2625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348263", "EXTRACTSCAN": "26724", "SCANS": "26724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-1900000000-756758af442b9b0a2b65"}, "peaks": [[72.0457, 10.0], [73.029701, 35.0], [80.051003, 14.0], [81.034897, 60.0], [82.030296, 371.0], [82.0383, 15.0], [82.954498, 18.0], [83.0336, 64.0], [83.050697, 11.0], [84.009399, 12.0], [84.045898, 40.0], [85.029999, 55.0], [86.033401, 12.0], [92.0513, 56.0], [93.054802, 16.0], [94.030602, 126.0], [95.014397, 17.0], [95.033897, 27.0], [98.061798, 18.0], [107.038902, 39.0], [108.0467, 906.0], [109.030602, 23.0], [109.0439, 12.0], [109.050003, 274.0], [110.026001, 28.0], [110.062401, 43.0], [111.046402, 17.0], [111.065697, 12.0], [112.041603, 268.0], [112.077797, 21.0], [113.045097, 65.0], [124.040901, 77.0], [125.044502, 24.0], [126.056602, 57.0], [127.060097, 19.0], [134.024902, 12.0], [135.081802, 14.0], [136.040298, 999.0], [137.0439, 391.0], [137.097107, 256.0], [138.100601, 45.0], [154.123199, 21.0], [181.085007, 48.0], [198.039505, 134.0], [198.112106, 824.0], [199.042999, 71.0], [199.096695, 17.0], [199.115402, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 180.064 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:52:scan:2696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348264", "EXTRACTSCAN": "26725", "SCANS": "26725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-4a2588096558d7272e57"}, "peaks": [[81.035202, 50.0], [82.030403, 299.0], [84.046204, 28.0], [85.030098, 32.0], [92.051598, 52.0], [94.0308, 102.0], [107.039101, 25.0], [108.046799, 808.0], [109.030701, 25.0], [110.026199, 25.0], [110.062698, 41.0], [111.046501, 22.0], [112.041901, 236.0], [124.040703, 66.0], [126.0569, 52.0], [136.040497, 999.0], [198.039703, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 100.0344 Da; putative annotation: N/A; putative formula: C5H8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:2780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348265", "EXTRACTSCAN": "26726", "SCANS": "26726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-6a24be972ce2135e9b58"}, "peaks": [[70.028198, 11.0], [70.994598, 105.0], [74.989601, 12.0], [86.989601, 55.0], [87.026001, 13.0], [96.007698, 17.0], [97.028099, 18.0], [99.026001, 194.0], [109.028099, 19.0], [114.018402, 46.0], [114.984497, 17.0], [115.021004, 224.0], [127.9925, 15.0], [128.070496, 38.0], [130.085999, 13.0], [141.000397, 111.0], [143.016098, 999.0], [157.133606, 17.0], [158.003296, 15.0], [243.069794, 25.0], [243.137497, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 621.5341 Da; putative annotation: N/A; putative formula: C39H67N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:3210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348266", "EXTRACTSCAN": "26727", "SCANS": "26727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9610010000-75d819997050a79647ce"}, "peaks": [[51.921001, 41.0], [59.009701, 67.0], [59.012299, 999.0], [67.3722, 50.0], [71.012299, 684.0], [73.027802, 81.0], [85.027901, 132.0], [89.0177, 79.0], [89.022903, 938.0], [101.022903, 868.0], [113.0159, 48.0], [113.022598, 326.0], [119.033401, 510.0], [128.030594, 56.0], [136.031906, 60.0], [143.034393, 60.0], [148.516403, 55.0], [149.044403, 67.0], [161.044601, 77.0], [176.515198, 56.0], [179.055099, 92.0], [235.206604, 105.0], [239.336197, 51.0], [261.220215, 83.0], [282.279114, 105.0], [283.264587, 81.0], [308.296997, 228.0], [324.2901, 69.0], [532.508484, 80.0], [562.520081, 543.0], [691.927429, 67.0], [724.572876, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Zearalenone (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:7951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348267", "EXTRACTSCAN": "26728", "SCANS": "26728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-6bf51015bd41cf55e85a"}, "peaks": [[51.0354, 14.0], [57.031601, 18.0], [57.034, 203.0], [60.200298, 15.0], [60.283901, 16.0], [61.779099, 14.0], [61.987999, 16.0], [62.858601, 17.0], [69.034103, 20.0], [77.988403, 19.0], [81.034599, 17.0], [83.049797, 16.0], [93.0345, 15.0], [102.047699, 26.0], [103.055397, 96.0], [105.034599, 47.0], [105.070801, 14.0], [107.050499, 98.0], [111.081299, 18.0], [112.985703, 78.0], [119.0504, 73.0], [123.045197, 22.0], [129.092499, 106.0], [130.042496, 280.0], [131.0504, 999.0], [131.058197, 18.0], [132.021896, 79.0], [133.029602, 60.0], [133.065903, 33.0], [139.341797, 16.0], [143.0504, 114.0], [146.037506, 18.0], [147.045502, 213.0], [149.025101, 38.0], [149.060898, 100.0], [159.044693, 22.0], [159.081604, 58.0], [160.016602, 328.0], [161.060699, 78.0], [168.989502, 547.0], [173.403595, 15.0], [174.032196, 62.0], [175.040207, 465.0], [175.075806, 25.0], [187.040497, 180.0], [188.048004, 27.0], [192.404999, 15.0], [193.087601, 33.0], [273.149811, 25.0], [317.138794, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 410.1573 Da; putative annotation: N/A; putative formula: C20H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-3-436-4-S_IR02_rerun_240:scan:3527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348268", "EXTRACTSCAN": "26729", "SCANS": "26729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0402000900-011701dd5e0cd8c57206"}, "peaks": [[59.012402, 17.0], [71.012398, 22.0], [83.012398, 23.0], [85.028, 14.0], [95.012299, 13.0], [101.0233, 15.0], [108.020203, 91.0], [109.028099, 44.0], [113.022903, 10.0], [123.007301, 10.0], [125.022697, 14.0], [152.010406, 245.0], [153.018204, 113.0], [165.018005, 10.0], [217.049896, 13.0], [315.072601, 184.0], [357.083191, 52.0], [397.11261, 12.0], [399.095001, 11.0], [725.230896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tagatose (delta mass: 364.1521 Da; putative annotation: Ibuprofen .beta.-D-glucuronide; putative formula: C19H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348269", "EXTRACTSCAN": "26730", "SCANS": "26730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0729-9808040000-0a24b7898cab56888c2f"}, "peaks": [[55.017502, 73.0], [58.0047, 43.0], [59.009499, 38.0], [59.012501, 950.0], [69.1129, 95.0], [71.012497, 792.0], [72.991798, 47.0], [73.028198, 128.0], [83.012497, 70.0], [85.028099, 226.0], [89.023003, 217.0], [95.012497, 66.0], [96.780602, 49.0], [99.0075, 33.0], [101.023003, 339.0], [106.041, 36.0], [109.0644, 159.0], [113.022903, 155.0], [119.0336, 112.0], [121.028, 42.0], [121.0644, 399.0], [123.043701, 68.0], [133.064697, 141.0], [135.080704, 39.0], [143.0336, 34.0], [149.022903, 54.0], [150.030899, 98.0], [151.074997, 316.0], [161.043793, 80.0], [165.054398, 143.0], [165.090302, 81.0], [169.085999, 53.0], [179.054901, 51.0], [183.065308, 34.0], [183.101395, 38.0], [195.065308, 64.0], [197.081604, 89.0], [313.128998, 499.0], [317.102997, 58.0], [345.116791, 106.0], [357.118713, 274.0], [375.127991, 48.0], [377.0961, 31.0], [377.144897, 999.0], [389.144806, 759.0], [407.155609, 226.0], [495.165802, 31.0], [513.197815, 533.0], [525.197876, 547.0], [543.208923, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 388.2349 Da; putative annotation: N/A; putative formula: C16H33N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-3-Neg_01_5815:scan:4773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348270", "EXTRACTSCAN": "26731", "SCANS": "26731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0401900000-8809c51ad15f37c3811a"}, "peaks": [[99.008102, 127.0], [101.003403, 100.0], [101.0233, 107.0], [112.0159, 80.0], [112.984901, 186.0], [113.023201, 86.0], [117.017998, 54.0], [125.2295, 36.0], [129.020096, 87.0], [133.014297, 115.0], [152.983093, 66.0], [168.980392, 54.0], [183.136002, 34.0], [184.975204, 67.0], [185.044296, 37.0], [185.156006, 62.0], [193.076996, 32.0], [231.725204, 34.0], [285.147308, 32.0], [297.522614, 31.0], [305.197388, 199.0], [305.681885, 46.0], [307.200897, 87.0], [308.924805, 41.0], [348.21521, 57.0], [389.151093, 54.0], [391.793915, 37.0], [391.973511, 35.0], [403.08609, 80.0], [419.230286, 87.0], [436.886993, 32.0], [437.23999, 558.0], [438.24411, 135.0], [438.730896, 32.0], [441.174591, 42.0], [478.747192, 40.0], [478.858795, 37.0], [478.934601, 41.0], [478.963501, 36.0], [479.248688, 999.0], [479.332489, 34.0], [479.475098, 40.0], [479.609894, 31.0], [479.929504, 41.0], [480.252014, 111.0], [480.38089, 35.0], [480.486603, 70.0], [481.253296, 37.0], [481.297394, 36.0], [481.358704, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 85.0447 Da; putative annotation: N/A; putative formula: C4H8NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348271", "EXTRACTSCAN": "26732", "SCANS": "26732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910000000-cc508b9392cfce09fcb9"}, "peaks": [[84.045303, 90.0], [116.071602, 12.0], [117.019997, 11.0], [117.037903, 999.0], [117.055397, 46.0], [128.035202, 97.0], [146.0457, 11.0], [166.0504, 25.0], [202.108398, 36.0], [228.087204, 16.0], [246.006897, 12.0], [246.080399, 91.0], [246.099594, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 530.3846 Da; putative annotation: N/A; putative formula: C31H46N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.441000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B1:scan:6370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348272", "EXTRACTSCAN": "26733", "SCANS": "26733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-9200000000-2eb495ffd37524856f65"}, "peaks": [[54.6525, 21.0], [54.914501, 20.0], [56.025101, 16.0], [59.014, 387.0], [59.017399, 27.0], [63.375301, 19.0], [71.014099, 256.0], [73.029701, 27.0], [78.9142, 19.0], [78.919197, 999.0], [80.911003, 40.0], [80.917099, 829.0], [85.029999, 42.0], [87.0093, 57.0], [89.024696, 331.0], [95.0149, 21.0], [96.960503, 36.0], [97.029701, 26.0], [99.0093, 32.0], [101.024696, 293.0], [113.024803, 139.0], [116.929497, 35.0], [119.0354, 107.0], [125.025299, 60.0], [126.905602, 69.0], [130.614304, 20.0], [143.035599, 59.0], [152.998001, 17.0], [161.045898, 43.0], [174.951599, 19.0], [179.056702, 88.0], [221.067993, 56.0], [235.083496, 39.0], [263.077606, 24.0], [286.965698, 20.0], [287.689087, 20.0], [328.582397, 19.0], [709.297913, 64.0], [709.438171, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 350.2111 Da; putative annotation: N/A; putative formula: C21H26N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:2488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348273", "EXTRACTSCAN": "26734", "SCANS": "26734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-2940000000-6441d81e8d63f702ba5c"}, "peaks": [[53.3148, 26.0], [58.028801, 64.0], [63.4543, 25.0], [64.956299, 27.0], [74.023697, 272.0], [76.645897, 27.0], [86.023598, 81.0], [97.040001, 43.0], [99.055397, 133.0], [101.0709, 43.0], [102.054802, 30.0], [115.039001, 111.0], [120.762497, 29.0], [125.034798, 31.0], [128.0345, 717.0], [129.538498, 34.0], [131.699005, 28.0], [135.055405, 79.0], [141.065598, 38.0], [143.034302, 20.0], [143.045303, 999.0], [145.060593, 46.0], [146.044998, 95.0], [153.066193, 86.0], [160.006699, 65.0], [166.096802, 49.0], [167.045303, 51.0], [167.081802, 60.0], [177.033096, 57.0], [179.0457, 321.0], [181.059998, 43.0], [210.088501, 349.0], [217.951004, 26.0], [224.933395, 41.0], [228.0979, 61.0], [230.466095, 27.0], [254.078094, 434.0], [272.089111, 619.0], [281.103699, 34.0], [306.076691, 82.0], [656.28479, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 2-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylbenzoyl)-3,5-dihydroxybenzoate (delta mass: 67.9866 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:2800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348274", "EXTRACTSCAN": "26735", "SCANS": "26735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0149000000-bac529fd17d833a1bee6"}, "peaks": [[167.033905, 76.0], [181.049698, 22.0], [193.013397, 70.0], [204.981995, 20.0], [216.945908, 583.0], [259.016907, 15.0], [315.977386, 17.0], [322.988708, 14.0], [331.001495, 109.0], [334.952209, 25.0], [366.977997, 999.0], [388.960297, 33.0], [399.004089, 177.0], [420.986389, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 311.0119 Da; putative annotation: N/A; putative formula: C13H5N5O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348275", "EXTRACTSCAN": "26736", "SCANS": "26736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9510000000-3e3a0843c078287f7438"}, "peaks": [[52.2537, 51.0], [53.7799, 65.0], [57.033298, 90.0], [59.0126, 434.0], [71.012604, 288.0], [72.991699, 375.0], [73.028198, 173.0], [75.007401, 123.0], [85.028198, 973.0], [87.0075, 73.0], [89.023003, 177.0], [91.792801, 115.0], [95.012604, 147.0], [97.6231, 70.0], [101.023003, 80.0], [103.0028, 80.0], [113.023003, 999.0], [115.002403, 101.0], [124.990799, 80.0], [129.016907, 87.0], [131.033997, 75.0], [133.013199, 65.0], [162.953506, 65.0], [175.025101, 88.0], [192.044693, 71.0], [193.034897, 155.0], [198.998199, 68.0], [223.348495, 64.0], [230.018997, 66.0], [266.014587, 262.0], [287.00531, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 530.213 Da; putative annotation: N/A; putative formula: C21H39O13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348276", "EXTRACTSCAN": "26737", "SCANS": "26737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-4900000000-f41f64f5664c146c8ee5"}, "peaks": [[55.017502, 22.0], [57.033298, 48.0], [59.012501, 184.0], [71.012398, 161.0], [72.991798, 29.0], [73.368401, 20.0], [74.123398, 20.0], [75.007103, 42.0], [85.028099, 370.0], [87.007401, 59.0], [89.023201, 27.0], [95.012299, 101.0], [99.007401, 80.0], [103.002296, 63.0], [111.006897, 24.0], [113.023102, 595.0], [117.017899, 62.0], [129.017807, 31.0], [137.671097, 26.0], [154.9953, 28.0], [165.091202, 999.0], [165.101395, 24.0], [169.974503, 23.0], [173.328003, 26.0], [175.023895, 147.0], [181.786194, 24.0], [193.034393, 49.0], [215.016403, 37.0], [341.122803, 43.0], [353.173309, 66.0], [529.20697, 101.0], [705.236816, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 534.244 Da; putative annotation: N/A; putative formula: C32H38O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "709.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:5781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348277", "EXTRACTSCAN": "26738", "SCANS": "26738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-5900000000-7b8c057fa6a8186d874b"}, "peaks": [[55.017502, 10.0], [57.033298, 38.0], [59.012501, 190.0], [71.012398, 180.0], [72.9916, 42.0], [73.028, 17.0], [75.007202, 54.0], [78.810204, 10.0], [83.0121, 11.0], [85.022797, 10.0], [85.028, 380.0], [87.007202, 44.0], [89.022797, 28.0], [95.012398, 112.0], [99.007401, 91.0], [103.002296, 71.0], [113.023003, 624.0], [115.002296, 27.0], [117.017899, 40.0], [129.017899, 37.0], [133.012802, 13.0], [153.016006, 14.0], [154.995499, 26.0], [157.013397, 13.0], [166.995499, 12.0], [167.106705, 999.0], [175.023697, 192.0], [193.034302, 25.0], [215.016998, 10.0], [249.111893, 16.0], [343.138489, 54.0], [357.204102, 86.0], [365.118805, 12.0], [533.237183, 100.0], [541.153198, 24.0], [709.269592, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 162.0536 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:52:scan:2396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348278", "EXTRACTSCAN": "26739", "SCANS": "26739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1900000000-8ac4e04c56abfaec42d5"}, "peaks": [[74.159798, 11.0], [75.148399, 11.0], [81.035004, 24.0], [82.025902, 15.0], [82.030403, 277.0], [82.264999, 10.0], [84.046097, 17.0], [85.030098, 24.0], [92.051201, 61.0], [94.0308, 87.0], [94.647202, 11.0], [95.0149, 12.0], [98.062698, 12.0], [107.038803, 50.0], [108.046799, 840.0], [109.018303, 12.0], [109.031097, 12.0], [110.026299, 26.0], [110.062401, 62.0], [112.041901, 237.0], [124.040703, 89.0], [126.056801, 58.0], [136.040497, 999.0], [139.249802, 10.0], [198.039597, 192.0], [329.577087, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 637.5668 Da; putative annotation: N/A; putative formula: C40H71N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "816.623000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:11666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348279", "EXTRACTSCAN": "26740", "SCANS": "26740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-6900001300-eb78d56adc977c7579dd"}, "peaks": [[59.012501, 999.0], [70.972504, 72.0], [71.012398, 452.0], [72.070801, 130.0], [77.466202, 71.0], [81.3554, 89.0], [85.028397, 98.0], [89.022903, 430.0], [100.931999, 94.0], [101.022797, 286.0], [113.023003, 219.0], [115.919197, 980.0], [116.919197, 388.0], [117.917297, 240.0], [119.033302, 199.0], [130.942703, 199.0], [131.9431, 132.0], [135.394104, 75.0], [155.372406, 88.0], [161.044006, 89.0], [179.054794, 155.0], [222.276505, 78.0], [229.184601, 91.0], [281.286102, 127.0], [330.112488, 77.0], [394.918091, 86.0], [474.534912, 83.0], [590.551575, 329.0], [608.562622, 194.0], [636.860229, 92.0], [645.143677, 95.0], [705.166626, 95.0], [770.615601, 993.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 558.3036 Da; putative annotation: N/A; putative formula: C41H38N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:12035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348280", "EXTRACTSCAN": "26741", "SCANS": "26741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4491000000-05cbc3cb1da6d2651777"}, "peaks": [[59.011799, 16.0], [59.013199, 244.0], [65.569702, 12.0], [71.013397, 186.0], [73.028999, 34.0], [83.013496, 27.0], [85.029099, 31.0], [87.008499, 45.0], [89.0242, 318.0], [91.911903, 22.0], [91.914703, 25.0], [97.029297, 44.0], [101.024399, 249.0], [112.985497, 15.0], [113.024498, 115.0], [114.590202, 12.0], [119.035103, 83.0], [121.102303, 41.0], [122.105698, 14.0], [125.024597, 74.0], [131.035004, 17.0], [143.035004, 38.0], [161.045395, 52.0], [171.102707, 138.0], [172.106201, 20.0], [179.056107, 43.0], [183.138901, 110.0], [210.637695, 12.0], [211.134094, 61.0], [221.066803, 21.0], [223.1707, 20.0], [231.211899, 33.0], [235.082001, 74.0], [235.170502, 69.0], [253.093094, 14.0], [275.201508, 303.0], [276.204712, 70.0], [291.197113, 26.0], [292.201599, 14.0], [293.212097, 999.0], [293.229614, 16.0], [294.215607, 216.0], [306.387787, 12.0], [355.012207, 13.0], [391.987488, 14.0], [397.135406, 181.0], [398.138092, 44.0], [415.145111, 142.0], [416.149811, 23.0], [489.487213, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 107.9098 Da; putative annotation: N/A; putative formula: H-1OP3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.935000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_9NEG:scan:4375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348281", "EXTRACTSCAN": "26742", "SCANS": "26742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-5920000000-0ac161db44df99068af4"}, "peaks": [[62.080799, 15.0], [62.711201, 13.0], [64.471901, 15.0], [71.014198, 125.0], [72.993401, 20.0], [75.009201, 160.0], [83.014099, 16.0], [85.029999, 493.0], [86.610001, 14.0], [87.0093, 108.0], [88.740601, 14.0], [89.024696, 64.0], [95.014397, 213.0], [99.009399, 239.0], [103.004501, 31.0], [107.051003, 999.0], [111.0093, 22.0], [113.003799, 18.0], [113.0252, 824.0], [114.933296, 14.0], [115.004402, 73.0], [116.057602, 14.0], [117.0159, 14.0], [117.019997, 98.0], [124.447899, 15.0], [126.001503, 13.0], [129.020203, 89.0], [157.015396, 33.0], [175.026001, 106.0], [177.955902, 16.0], [199.076508, 15.0], [204.339706, 16.0], [219.847107, 138.0], [237.938004, 84.0], [238.945801, 112.0], [265.073792, 21.0], [283.084686, 215.0], [283.193909, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 137.7984 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.823000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D113_NEG:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348282", "EXTRACTSCAN": "26743", "SCANS": "26743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4901000000-918cd55b6778b4b31c0e"}, "peaks": [[68.1063, 11.0], [71.013397, 134.0], [72.992599, 24.0], [75.008202, 187.0], [79.116798, 10.0], [83.013199, 12.0], [85.0289, 463.0], [86.032097, 44.0], [87.008202, 112.0], [89.023903, 49.0], [93.033798, 13.0], [95.010101, 12.0], [95.013298, 177.0], [96.016403, 19.0], [97.8274, 13.0], [99.008202, 230.0], [100.011398, 23.0], [103.002899, 33.0], [111.007896, 25.0], [113.023804, 669.0], [114.0271, 68.0], [115.003197, 50.0], [117.0187, 100.0], [126.904297, 300.0], [129.0186, 53.0], [130.021896, 14.0], [134.059906, 14.0], [136.076004, 999.0], [137.023407, 36.0], [137.073593, 12.0], [137.0793, 163.0], [138.946198, 10.0], [157.013397, 25.0], [160.060501, 25.0], [173.472595, 26.0], [175.023804, 82.0], [211.1539, 11.0], [223.313293, 11.0], [244.063202, 10.0], [292.868103, 10.0], [294.096985, 30.0], [312.088104, 20.0], [312.107513, 274.0], [313.110992, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 36.9872 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE45:scan:3586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348283", "EXTRACTSCAN": "26744", "SCANS": "26744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-7900000000-919c0dc539eba96025ad"}, "peaks": [[62.717999, 122.0], [77.0429, 137.0], [83.039497, 116.0], [86.639702, 107.0], [87.919296, 118.0], [92.919899, 379.0], [92.993698, 962.0], [101.023697, 127.0], [112.985497, 354.0], [136.983505, 999.0], [143.979294, 121.0], [149.462601, 130.0], [163.230896, 149.0], [163.444901, 131.0], [181.087006, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 358.0329 Da; putative annotation: N/A; putative formula: C20H11N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T3-3-E229_IR002__099:scan:2349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348284", "EXTRACTSCAN": "26745", "SCANS": "26745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9400000000-640e4715db84a308cd53"}, "peaks": [[55.195599, 25.0], [59.0121, 745.0], [69.032898, 49.0], [71.012199, 999.0], [73.027702, 53.0], [73.129303, 29.0], [79.017502, 32.0], [80.9505, 31.0], [82.058701, 27.0], [83.011803, 32.0], [85.027901, 163.0], [89.022797, 396.0], [96.958397, 491.0], [97.027901, 60.0], [101.022797, 187.0], [113.023102, 136.0], [118.9403, 32.0], [123.007103, 49.0], [125.022903, 314.0], [131.032806, 130.0], [138.030899, 226.0], [149.044296, 52.0], [169.012695, 168.0], [180.856995, 29.0], [184.035706, 58.0], [189.505203, 33.0], [192.876999, 30.0], [199.061905, 40.0], [203.466003, 28.0], [208.181396, 31.0], [220.896606, 34.0], [240.999207, 37.0], [293.086304, 134.0], [425.077911, 42.0], [490.000397, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 293.0927 Da; putative annotation: N/A; putative formula: C13H16N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348285", "EXTRACTSCAN": "26746", "SCANS": "26746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-5900000000-b4e96f6499814bea5fab"}, "peaks": [[53.014, 27.0], [59.012501, 213.0], [65.567497, 29.0], [71.012497, 244.0], [73.028099, 102.0], [74.999702, 22.0], [78.395897, 27.0], [82.806099, 29.0], [83.012497, 32.0], [85.028198, 213.0], [88.039001, 110.0], [89.023102, 346.0], [89.8955, 34.0], [91.801498, 83.0], [96.0075, 56.0], [97.027802, 99.0], [97.906197, 30.0], [98.0233, 41.0], [101.023003, 296.0], [102.228996, 29.0], [102.264397, 29.0], [102.916, 28.0], [111.186501, 30.0], [113.023102, 99.0], [113.034401, 50.0], [119.034302, 48.0], [128.033997, 122.0], [130.049698, 192.0], [130.086197, 470.0], [133.031601, 75.0], [142.049698, 55.0], [143.0336, 51.0], [161.044693, 113.0], [179.055099, 72.0], [190.040298, 19.0], [190.053406, 999.0], [230.033203, 33.0], [325.95929, 29.0], [363.488403, 28.0], [471.240814, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 622.3747 Da; putative annotation: N/A; putative formula: C33H55N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.431000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348286", "EXTRACTSCAN": "26747", "SCANS": "26747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9600000700-8ae3f16620513369dc6b"}, "peaks": [[59.012501, 252.0], [61.7015, 56.0], [69.006104, 55.0], [71.012604, 479.0], [72.991699, 63.0], [85.028297, 69.0], [87.006897, 55.0], [89.023102, 563.0], [101.023201, 319.0], [104.292503, 49.0], [113.023399, 271.0], [119.0336, 246.0], [128.387894, 55.0], [143.033493, 79.0], [161.044907, 107.0], [175.5858, 56.0], [335.083801, 55.0], [386.592407, 53.0], [489.26239, 63.0], [601.362488, 51.0], [718.610474, 57.0], [722.292114, 59.0], [738.335388, 66.0], [750.213623, 74.0], [755.421082, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 567.5239 Da; putative annotation: N/A; putative formula: C36H65N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.549000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_20RF13453_NEG:scan:2306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348287", "EXTRACTSCAN": "26748", "SCANS": "26748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-9600000700-061abe6527bde4abacd2"}, "peaks": [[59.012501, 66.0], [61.986801, 62.0], [62.4062, 12.0], [62.8731, 14.0], [67.734703, 79.0], [71.012497, 380.0], [72.991699, 53.0], [75.007599, 97.0], [85.028198, 197.0], [87.007401, 103.0], [89.023102, 84.0], [95.012497, 26.0], [95.6353, 13.0], [96.999397, 25.0], [99.007301, 54.0], [101.022797, 14.0], [103.484802, 15.0], [111.825897, 12.0], [113.023201, 617.0], [115.002296, 19.0], [117.017799, 30.0], [119.826202, 15.0], [124.599899, 12.0], [131.033401, 18.0], [147.856003, 13.0], [157.013504, 15.0], [175.023697, 46.0], [193.033798, 25.0], [220.152603, 13.0], [268.228088, 18.0], [386.426086, 13.0], [519.488098, 14.0], [548.503723, 21.0], [566.514282, 72.0], [742.548279, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 524.1397 Da; putative annotation: N/A; putative formula: C22H36O6S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ia:scan:740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348288", "EXTRACTSCAN": "26749", "SCANS": "26749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2809000000-10aa545b51377154765c"}, "peaks": [[57.033798, 10.0], [59.013302, 59.0], [71.013496, 36.0], [75.0084, 31.0], [85.029297, 159.0], [87.008499, 22.0], [95.013802, 64.0], [99.008797, 62.0], [103.003799, 36.0], [113.024597, 487.0], [114.027802, 12.0], [115.003899, 13.0], [117.019897, 20.0], [129.019501, 20.0], [162.056198, 478.0], [163.059799, 20.0], [175.024796, 137.0], [184.037994, 64.0], [202.049698, 18.0], [300.048615, 21.0], [338.088409, 222.0], [339.09079, 14.0], [342.058807, 11.0], [360.070312, 999.0], [361.073792, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 384.1577 Da; putative annotation: N/A; putative formula: C14H30N2O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F3_Cucumber:scan:1342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348289", "EXTRACTSCAN": "26750", "SCANS": "26750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9612000000-cf439a3b5ccb3f853a4a"}, "peaks": [[59.013302, 999.0], [59.2248, 13.0], [66.1735, 12.0], [71.0131, 591.0], [72.9925, 18.0], [73.029198, 630.0], [78.008904, 16.0], [83.013603, 227.0], [85.028999, 111.0], [87.008301, 19.0], [89.024101, 199.0], [95.013397, 25.0], [101.024399, 650.0], [112.985901, 31.0], [113.024696, 336.0], [119.034897, 76.0], [121.030602, 16.0], [123.045898, 30.0], [124.743599, 15.0], [131.035202, 32.0], [137.024994, 69.0], [143.035202, 68.0], [149.0466, 28.0], [152.996597, 19.0], [155.036102, 17.0], [159.045303, 22.0], [160.052399, 96.0], [161.046402, 71.0], [168.043594, 14.0], [172.0522, 70.0], [173.060501, 24.0], [175.040298, 13.0], [175.077606, 56.0], [179.055405, 17.0], [187.076202, 32.0], [189.055298, 74.0], [190.0625, 136.0], [198.694504, 14.0], [205.087494, 199.0], [215.101501, 15.0], [265.165314, 14.0], [269.045013, 21.0], [296.107086, 103.0], [311.131104, 137.0], [323.419586, 14.0], [341.140686, 554.0], [401.261688, 14.0], [448.811493, 15.0], [503.194214, 104.0], [548.614319, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 627.5515 Da; putative annotation: N/A; putative formula: C41H74NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "806.608000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348290", "EXTRACTSCAN": "26751", "SCANS": "26751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9400000000-82d6870ead1f93cc22e7"}, "peaks": [[58.004902, 15.0], [59.012699, 999.0], [71.012703, 805.0], [72.991997, 22.0], [73.028397, 47.0], [83.012802, 40.0], [85.028503, 80.0], [87.007797, 46.0], [89.023399, 959.0], [95.012901, 49.0], [99.008003, 12.0], [101.023598, 915.0], [113.023697, 380.0], [119.034302, 199.0], [125.023903, 12.0], [131.034393, 38.0], [143.034607, 45.0], [149.045303, 19.0], [161.045303, 56.0], [179.056, 19.0], [237.222504, 20.0], [263.238403, 21.0], [347.330811, 13.0], [364.358185, 22.0], [365.341888, 55.0], [390.373688, 65.0], [406.368408, 15.0], [616.604797, 17.0], [646.616028, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381043-01_C21H28O13_Hexopyranose, 2-O-hexopyranosyl-6-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- (delta mass: 488.1475 Da; putative annotation: N/A; putative formula: C31H25N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_RC11_01_8274:scan:237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348291", "EXTRACTSCAN": "26752", "SCANS": "26752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-0695000000-25390465d784b6f67589"}, "peaks": [[71.0149, 12.0], [85.029297, 52.0], [95.012802, 12.0], [113.024002, 353.0], [119.049698, 67.0], [143.035095, 11.0], [145.029297, 259.0], [161.046295, 267.0], [163.039398, 348.0], [164.043198, 16.0], [177.053802, 54.0], [179.036301, 20.0], [187.039902, 24.0], [205.0504, 406.0], [206.054306, 22.0], [235.060806, 356.0], [236.064499, 25.0], [265.071594, 999.0], [266.074799, 59.0], [307.079803, 24.0], [325.093597, 966.0], [326.096497, 92.0], [487.146606, 129.0], [488.149689, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 361.1618 Da; putative annotation: N/A; putative formula: C22H23N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "536.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:4553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348292", "EXTRACTSCAN": "26753", "SCANS": "26753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-7809050000-a8c8c087957943564ea7"}, "peaks": [[58.2225, 29.0], [71.013901, 67.0], [75.008797, 66.0], [76.916496, 32.0], [80.720802, 24.0], [85.0299, 355.0], [86.032997, 96.0], [87.008904, 58.0], [87.111603, 26.0], [93.035004, 46.0], [95.014397, 178.0], [96.017502, 37.0], [96.632103, 25.0], [99.0093, 193.0], [103.004097, 48.0], [113.025002, 800.0], [114.028297, 218.0], [115.003998, 40.0], [117.019897, 60.0], [119.647598, 22.0], [129.019897, 46.0], [163.979401, 27.0], [175.026001, 184.0], [176.029099, 44.0], [185.707703, 24.0], [186.595795, 31.0], [188.145401, 26.0], [207.078598, 55.0], [226.928696, 25.0], [284.0625, 25.0], [299.093597, 35.0], [311.09491, 31.0], [312.097412, 56.0], [314.117889, 70.0], [315.121887, 167.0], [326.1185, 59.0], [327.122101, 136.0], [329.141113, 167.0], [330.145203, 485.0], [341.142212, 67.0], [342.144806, 254.0], [358.242493, 31.0], [373.689087, 30.0], [376.185791, 29.0], [421.507385, 27.0], [466.133087, 43.0], [469.302795, 29.0], [515.946777, 30.0], [536.189087, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 334.1783 Da; putative annotation: N/A; putative formula: C19H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:7703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348293", "EXTRACTSCAN": "26754", "SCANS": "26754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-ee206c8509ab8f6ebb6d"}, "peaks": [[57.034599, 816.0], [58.038101, 32.0], [59.011002, 56.0], [59.013901, 999.0], [69.723503, 131.0], [69.727501, 68.0], [71.013802, 255.0], [73.029297, 115.0], [81.034897, 37.0], [83.014, 39.0], [84.4505, 35.0], [85.029503, 49.0], [87.812302, 46.0], [89.024597, 228.0], [99.045097, 877.0], [100.048599, 54.0], [101.0243, 416.0], [113.024498, 101.0], [119.035004, 82.0], [125.0243, 341.0], [137.097397, 69.0], [143.034607, 71.0], [161.045807, 120.0], [179.055893, 71.0], [247.834106, 42.0], [258.268188, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 144.0786 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E7_NEG:scan:1806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348294", "EXTRACTSCAN": "26755", "SCANS": "26755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6390000000-84c0f6f7cb24d71a8dde"}, "peaks": [[53.503799, 44.0], [54.086498, 44.0], [59.012501, 487.0], [60.155701, 46.0], [69.800102, 93.0], [69.804199, 152.0], [71.012398, 253.0], [72.991402, 54.0], [74.989403, 86.0], [85.028, 103.0], [89.022903, 105.0], [96.780502, 81.0], [119.048599, 128.0], [129.102097, 298.0], [136.990204, 62.0], [143.069504, 66.0], [163.039505, 71.0], [180.064896, 127.0], [249.161499, 87.0], [293.122803, 999.0], [293.151215, 907.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 328.3003 Da; putative annotation: N/A; putative formula: C19H41N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_4_NEG_C18:scan:10549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348295", "EXTRACTSCAN": "26756", "SCANS": "26756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9300000000-1768b5bbeb76cb3c53f1"}, "peaks": [[57.034199, 176.0], [59.013401, 245.0], [71.013496, 271.0], [72.993103, 140.0], [75.0084, 999.0], [85.029099, 777.0], [86.0327, 87.0], [87.008499, 150.0], [95.013603, 75.0], [99.008698, 64.0], [101.024803, 50.0], [103.003098, 52.0], [113.024002, 628.0], [114.027397, 153.0], [129.018707, 81.0], [175.025604, 65.0], [178.274704, 117.0], [178.292999, 107.0], [279.233185, 123.0], [313.267303, 57.0], [486.31311, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 292.1286 Da; putative annotation: N/A; putative formula: C20H20S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348296", "EXTRACTSCAN": "26757", "SCANS": "26757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9240000000-b0dc920ef79c60fa4cbb"}, "peaks": [[57.034401, 23.0], [57.327099, 18.0], [59.013901, 999.0], [59.016998, 33.0], [68.995796, 139.0], [71.011101, 20.0], [71.014, 217.0], [73.029503, 120.0], [75.489998, 17.0], [78.959, 123.0], [83.013802, 41.0], [85.029503, 87.0], [89.024399, 79.0], [93.025597, 25.0], [96.969704, 73.0], [97.029503, 23.0], [101.024696, 120.0], [102.110497, 21.0], [112.985901, 62.0], [113.024498, 77.0], [119.0355, 26.0], [123.444801, 21.0], [125.306099, 22.0], [129.256897, 22.0], [135.066498, 77.0], [142.476395, 22.0], [150.127701, 22.0], [156.583496, 21.0], [161.046097, 28.0], [189.090103, 106.0], [189.411804, 21.0], [209.119797, 22.0], [225.150497, 49.0], [227.128906, 447.0], [231.099899, 29.0], [249.111496, 225.0], [279.109009, 131.0], [291.121094, 35.0], [297.119202, 169.0], [309.132996, 144.0], [325.243286, 26.0], [339.126312, 27.0], [469.341095, 27.0], [537.258118, 35.0], [567.26532, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 532.2893 Da; putative annotation: N/A; putative formula: C27H48O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A_Neg_MS2_rep1:scan:2550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348297", "EXTRACTSCAN": "26758", "SCANS": "26758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-8691000000-854a6cb5f502bfbd91cf"}, "peaks": [[50.129902, 37.0], [51.177601, 39.0], [53.334999, 39.0], [53.808102, 34.0], [56.459999, 38.0], [59.0126, 281.0], [71.012604, 241.0], [73.028198, 50.0], [73.0914, 38.0], [77.067001, 34.0], [81.482903, 44.0], [82.797699, 39.0], [87.007599, 83.0], [89.023201, 410.0], [101.023201, 328.0], [101.9459, 36.0], [105.016403, 37.0], [108.316498, 38.0], [110.828796, 35.0], [111.080399, 46.0], [113.023201, 134.0], [119.033897, 118.0], [124.0839, 39.0], [124.534401, 39.0], [125.023499, 86.0], [143.034103, 55.0], [161.0448, 88.0], [168.088593, 36.0], [179.055695, 43.0], [220.983505, 81.0], [221.0065, 185.0], [221.018799, 147.0], [235.711594, 49.0], [267.196686, 999.0], [280.084198, 41.0], [283.317902, 39.0], [397.134705, 307.0], [415.145905, 52.0], [427.829193, 40.0], [506.648499, 42.0], [556.124573, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 648.3715 Da; putative annotation: N/A; putative formula: C45H48N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348298", "EXTRACTSCAN": "26759", "SCANS": "26759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rk9-9310103000-20ed655344ce15d801c4"}, "peaks": [[52.224602, 19.0], [55.017899, 25.0], [57.033798, 25.0], [59.012901, 999.0], [68.364601, 24.0], [68.367798, 37.0], [68.785896, 19.0], [71.013, 326.0], [73.028801, 65.0], [77.551804, 18.0], [83.013397, 47.0], [85.028702, 100.0], [89.023903, 332.0], [101.024101, 304.0], [113.024399, 195.0], [119.034698, 150.0], [125.023697, 28.0], [161.0457, 55.0], [179.056107, 62.0], [211.133804, 320.0], [291.180695, 100.0], [413.02301, 21.0], [453.233002, 210.0], [489.275513, 21.0], [509.996094, 22.0], [615.183228, 30.0], [615.286499, 829.0], [783.002686, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 338.1857 Da; putative annotation: N/A; putative formula: C15H31O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.347000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348299", "EXTRACTSCAN": "26760", "SCANS": "26760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8920000070-e9968530e1a5b015f430"}, "peaks": [[59.013302, 596.0], [64.4132, 70.0], [71.013199, 331.0], [77.833099, 84.0], [85.029099, 109.0], [89.024101, 311.0], [101.0242, 254.0], [108.508797, 117.0], [110.472298, 76.0], [113.024399, 359.0], [113.341499, 77.0], [117.412399, 82.0], [119.0354, 97.0], [125.024399, 125.0], [169.967896, 86.0], [179.055405, 139.0], [199.255402, 94.0], [221.067993, 166.0], [223.938705, 92.0], [240.528793, 80.0], [263.318604, 95.0], [307.612915, 87.0], [485.145905, 98.0], [805.371277, 999.0], [841.33429, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 151.9756 Da; putative annotation: N/A; putative formula: C7H4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH2_2:scan:541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348300", "EXTRACTSCAN": "26761", "SCANS": "26761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-5229000000-af2b7197d17004976aa3"}, "peaks": [[57.446098, 11.0], [58.841702, 10.0], [69.358803, 10.0], [78.957397, 375.0], [83.891403, 10.0], [86.9151, 11.0], [87.539497, 13.0], [88.758499, 11.0], [92.926598, 71.0], [94.923599, 39.0], [96.9683, 400.0], [102.955101, 12.0], [110.023399, 21.0], [111.018501, 48.0], [112.039597, 16.0], [113.793297, 11.0], [138.978806, 58.0], [140.033997, 17.0], [142.3638, 10.0], [146.044601, 67.0], [150.978699, 30.0], [160.960297, 21.0], [164.035004, 20.0], [190.971405, 48.0], [192.989807, 19.0], [204.003403, 26.0], [205.297394, 12.0], [208.384094, 10.0], [211.002197, 152.0], [212.954605, 24.0], [229.982605, 31.0], [242.886993, 13.0], [244.899307, 24.0], [280.021698, 97.0], [282.036499, 33.0], [302.005493, 413.0], [303.008606, 16.0], [323.029785, 999.0], [324.030792, 64.0], [345.011597, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 41.0154 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC18_MSMS_200_400:scan:180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348301", "EXTRACTSCAN": "26762", "SCANS": "26762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-1900000000-6a8a2a371e47278e861f"}, "peaks": [[64.632797, 51.0], [67.291397, 52.0], [91.231003, 142.0], [91.236, 57.0], [96.155899, 57.0], [143.050201, 177.0], [145.029602, 804.0], [146.034103, 46.0], [158.037506, 95.0], [158.929703, 42.0], [173.024307, 88.0], [173.111298, 45.0], [185.060699, 999.0], [186.064606, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 47.095 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pools_4_01_14329:scan:816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348302", "EXTRACTSCAN": "26763", "SCANS": "26763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-2aba8c0b23b61e0f7cb5"}, "peaks": [[94.713699, 87.0], [97.064301, 62.0], [99.081802, 64.0], [101.062698, 65.0], [102.956497, 49.0], [105.017197, 65.0], [110.817703, 58.0], [111.083603, 86.0], [115.753197, 34.0], [122.040703, 76.0], [125.455902, 30.0], [127.075104, 83.0], [133.048004, 40.0], [134.046295, 104.0], [134.500397, 31.0], [137.099304, 56.0], [147.890594, 83.0], [148.041107, 62.0], [149.048203, 61.0], [150.053207, 105.0], [153.130096, 84.0], [154.066406, 102.0], [155.072098, 62.0], [161.102798, 50.0], [162.020996, 50.0], [162.897003, 73.0], [167.107803, 74.0], [167.142303, 99.0], [168.1129, 76.0], [171.067795, 59.0], [173.996994, 163.0], [176.034302, 79.0], [177.388702, 34.0], [179.138306, 65.0], [180.1129, 61.0], [181.059998, 64.0], [182.060593, 55.0], [188.0634, 70.0], [192.029205, 108.0], [194.093704, 73.0], [195.138702, 999.0], [196.082199, 65.0], [196.692902, 55.0], [197.153503, 233.0], [198.066406, 44.0], [207.040497, 82.0], [239.018707, 79.0], [239.079895, 50.0], [239.128906, 86.0], [239.5215, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 139.1207 Da; putative annotation: N/A; putative formula: C6H13N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048292blank_2Lneg_P2d2_01_14346:scan:936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348303", "EXTRACTSCAN": "26764", "SCANS": "26764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-0590000000-b5d72d6fe04529322876"}, "peaks": [[45.4109, 15.0], [64.019203, 108.0], [68.959297, 15.0], [87.643799, 15.0], [88.949203, 15.0], [89.730499, 15.0], [99.922699, 40.0], [106.199898, 15.0], [108.547501, 30.0], [110.024498, 103.0], [112.986, 349.0], [113.159203, 25.0], [113.329002, 22.0], [113.990097, 213.0], [114.599403, 18.0], [126.906097, 63.0], [129.913406, 15.0], [136.653397, 45.0], [144.051605, 40.0], [166.097305, 78.0], [167.622192, 30.0], [189.089401, 105.0], [189.128204, 58.0], [191.104904, 83.0], [205.159195, 999.0], [205.296402, 27.0], [205.851395, 20.0], [206.057098, 75.0], [206.161407, 42.0], [206.843796, 27.0], [207.003601, 30.0], [207.169098, 35.0], [230.010803, 120.0], [248.732407, 15.0], [248.940201, 100.0], [249.107605, 27.0], [249.147598, 607.0], [249.182495, 15.0], [249.305099, 35.0], [249.4319, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 324.1181 Da; putative annotation: N/A; putative formula: C22H17N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:2662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348304", "EXTRACTSCAN": "26765", "SCANS": "26765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1900000000-41e94da75c4e20bb3eb5"}, "peaks": [[81.035103, 20.0], [82.030296, 269.0], [82.035004, 18.0], [82.954597, 12.0], [83.050598, 12.0], [84.045998, 21.0], [85.029999, 40.0], [92.0513, 59.0], [94.030602, 79.0], [98.025597, 11.0], [107.039101, 12.0], [108.0467, 788.0], [109.031097, 16.0], [110.0261, 14.0], [110.062599, 47.0], [112.041702, 242.0], [116.602097, 10.0], [122.4049, 11.0], [124.040802, 74.0], [126.0569, 54.0], [136.040405, 999.0], [146.082306, 15.0], [198.039398, 192.0], [198.112305, 23.0], [275.105804, 14.0], [277.123688, 15.0], [277.415314, 12.0], [365.150299, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 296.0673 Da; putative annotation: N/A; putative formula: C14H4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348305", "EXTRACTSCAN": "26766", "SCANS": "26766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-7825213ae3a14bd438ee"}, "peaks": [[59.012402, 34.0], [72.9916, 178.0], [73.692802, 21.0], [78.957603, 27.0], [79.1465, 28.0], [86.990997, 25.0], [87.132004, 28.0], [91.799202, 29.0], [102.129303, 25.0], [109.028099, 41.0], [116.927101, 38.0], [121.464699, 22.0], [121.7202, 24.0], [133.028198, 33.0], [135.043793, 382.0], [136.046906, 25.0], [151.038605, 43.0], [161.023193, 999.0], [162.026001, 53.0], [165.018097, 65.0], [179.034393, 156.0], [181.050003, 30.0], [197.044403, 200.0], [295.061096, 57.0], [311.055695, 26.0], [323.157898, 24.0], [350.130493, 25.0], [448.729309, 27.0], [512.341675, 30.0], [524.046997, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,5-Dimethylbarbituric acid (delta mass: 237.9467 Da; putative annotation: N/A; putative formula: C3H2N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:4669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348306", "EXTRACTSCAN": "26767", "SCANS": "26767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9400000000-8475b523b2f718b3be77"}, "peaks": [[50.0224, 12.0], [51.803299, 12.0], [56.98, 14.0], [57.975201, 20.0], [60.932999, 12.0], [63.199299, 13.0], [64.006302, 34.0], [65.014099, 29.0], [65.9981, 999.0], [67.945999, 12.0], [74.961601, 46.0], [79.0299, 190.0], [86.803101, 11.0], [94.936096, 23.0], [96.7705, 13.0], [97.0168, 18.0], [98.024597, 35.0], [102.956703, 59.0], [103.033203, 16.0], [106.996002, 24.0], [109.004097, 16.0], [110.012001, 51.0], [112.993698, 14.0], [123.998703, 20.0], [124.0616, 12.0], [125.035599, 86.0], [127.5466, 11.0], [140.022705, 58.0], [142.972702, 46.0], [144.998795, 14.0], [155.046097, 154.0], [155.999695, 24.0], [156.033005, 16.0], [171.022797, 19.0], [172.009903, 44.0], [176.042007, 14.0], [183.011993, 52.0], [199.536697, 13.0], [200.0056, 14.0], [201.012695, 24.0], [207.738403, 38.0], [207.750397, 20.0], [216.068497, 13.0], [237.416306, 13.0], [301.560486, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Omeprazole (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_41NEG:scan:4987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348307", "EXTRACTSCAN": "26768", "SCANS": "26768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-15f2ae7bc7db0b3eb335"}, "peaks": [[147.020905, 17.0], [173.474503, 12.0], [178.993393, 272.0], [194.016998, 999.0], [262.005188, 84.0], [344.110199, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6-quinolinesulfonamide (delta mass: 66.972 Da; putative annotation: N/A; putative formula: CH-2N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.027000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_505:scan:7138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348308", "EXTRACTSCAN": "26769", "SCANS": "26769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9000000000-cd5061c1a0b85c0d5e94"}, "peaks": [[54.367199, 24.0], [55.629002, 26.0], [57.974998, 94.0], [61.9701, 999.0], [62.969601, 68.0], [63.962002, 794.0], [63.965801, 124.0], [64.961304, 61.0], [65.957901, 116.0], [66.545197, 25.0], [77.965302, 401.0], [78.9646, 34.0], [78.973198, 169.0], [79.961304, 40.0], [79.981003, 157.0], [93.0345, 30.0], [93.960503, 107.0], [116.561401, 26.0], [199.635803, 29.0], [234.643097, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 478.3809 Da; putative annotation: N/A; putative formula: C33H50O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.437000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348309", "EXTRACTSCAN": "26770", "SCANS": "26770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9600004000-e3a524a6a50e0f33c86b"}, "peaks": [[57.034801, 12.0], [57.552299, 12.0], [59.014, 999.0], [61.029301, 11.0], [62.614201, 14.0], [71.014, 443.0], [72.837799, 11.0], [73.029701, 28.0], [83.014099, 19.0], [84.519798, 11.0], [85.0298, 76.0], [87.009003, 14.0], [87.578903, 12.0], [89.024696, 496.0], [95.014099, 28.0], [99.006599, 38.0], [101.024696, 339.0], [113.025101, 209.0], [119.0354, 260.0], [127.0019, 63.0], [131.035095, 14.0], [141.017395, 417.0], [143.035507, 33.0], [151.811493, 12.0], [153.017197, 66.0], [159.360596, 12.0], [161.046097, 58.0], [175.164597, 11.0], [179.056702, 75.0], [201.038895, 44.0], [217.149597, 11.0], [221.003204, 13.0], [243.048599, 14.0], [248.996094, 11.0], [260.993988, 19.0], [263.014801, 14.0], [264.076996, 11.0], [264.094299, 12.0], [275.779785, 12.0], [303.006409, 16.0], [309.175812, 12.0], [315.178101, 11.0], [331.934998, 13.0], [462.264313, 12.0], [538.454224, 15.0], [575.429016, 55.0], [625.503479, 15.0], [657.362793, 68.0], [657.435974, 893.0], [657.563171, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 493.9742 Da; putative annotation: N/A; putative formula: C20H18N2OS6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348310", "EXTRACTSCAN": "26771", "SCANS": "26771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-9720032000-2651ca4df682cddcd8e0"}, "peaks": [[59.014, 999.0], [71.011497, 23.0], [71.014, 354.0], [72.993202, 19.0], [73.029701, 30.0], [83.014099, 29.0], [85.029602, 58.0], [87.009102, 20.0], [89.024696, 466.0], [95.014, 23.0], [99.006599, 17.0], [100.933899, 88.0], [101.024696, 316.0], [113.025101, 175.0], [116.9729, 14.0], [119.035301, 218.0], [127.001602, 143.0], [130.944504, 53.0], [138.067093, 14.0], [141.0103, 21.0], [141.017303, 383.0], [143.0354, 31.0], [149.045502, 18.0], [161.046204, 38.0], [179.056702, 74.0], [180.078094, 23.0], [181.009903, 22.0], [209.005203, 23.0], [209.191498, 47.0], [223.020401, 61.0], [225.222198, 20.0], [226.2173, 25.0], [227.201996, 58.0], [239.238205, 28.0], [248.997192, 27.0], [252.233994, 229.0], [263.013489, 55.0], [268.229095, 49.0], [291.007996, 20.0], [305.023987, 50.0], [331.001312, 24.0], [345.016113, 44.0], [462.469513, 83.0], [478.465393, 69.0], [492.481506, 22.0], [508.475586, 37.0], [510.490509, 640.0], [511.492188, 51.0], [641.537415, 43.0], [672.54303, 622.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 116.9486 Da; putative annotation: N/A; putative formula: CH-1N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:1268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348311", "EXTRACTSCAN": "26772", "SCANS": "26772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9320000000-37a4ffe402fda1e5af09"}, "peaks": [[59.012199, 18.0], [78.957497, 754.0], [78.971199, 13.0], [87.923698, 21.0], [89.022797, 999.0], [89.039497, 19.0], [96.968002, 350.0], [103.918404, 62.0], [104.926498, 15.0], [106.942001, 15.0], [115.9552, 13.0], [116.070099, 11.0], [123.944397, 13.0], [124.0056, 135.0], [125.000198, 10.0], [128.009293, 10.0], [128.033493, 24.0], [135.029297, 97.0], [138.978607, 26.0], [143.949707, 67.0], [146.044907, 17.0], [150.978394, 36.0], [166.016296, 15.0], [171.076004, 24.0], [171.999603, 120.0], [173.964401, 12.0], [192.989899, 16.0], [199.036407, 27.0], [211.000198, 65.0], [214.047104, 12.0], [214.928101, 20.0], [227.934799, 21.0], [242.0784, 116.0], [244.937805, 26.0], [245.077103, 10.0], [255.929504, 288.0], [345.963013, 27.0], [346.055603, 23.0], [346.122803, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 190.0043 Da; putative annotation: N/A; putative formula: C7H3N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348312", "EXTRACTSCAN": "26773", "SCANS": "26773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6029000000-babd517aaa0664fba335"}, "peaks": [[78.957603, 396.0], [96.968201, 276.0], [111.018402, 27.0], [138.978806, 22.0], [150.979095, 33.0], [192.989594, 19.0], [211.000504, 138.0], [280.0224, 89.0], [323.02829, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 176.097 Da; putative annotation: N/A; putative formula: C8H17O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348313", "EXTRACTSCAN": "26774", "SCANS": "26774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9601000000-ae4fac3d086f490962b7"}, "peaks": [[56.3116, 78.0], [57.033501, 101.0], [59.012798, 472.0], [69.033699, 81.0], [71.012802, 448.0], [72.992104, 204.0], [73.028503, 182.0], [74.472801, 116.0], [75.007797, 512.0], [79.956497, 93.0], [80.964203, 125.0], [83.012901, 84.0], [85.028503, 999.0], [87.007797, 438.0], [89.0233, 82.0], [91.9422, 76.0], [95.012901, 178.0], [98.023697, 91.0], [99.007797, 259.0], [99.044098, 83.0], [101.023499, 108.0], [102.947701, 219.0], [103.002602, 83.0], [103.919296, 102.0], [110.024002, 73.0], [111.007797, 93.0], [113.023499, 975.0], [118.942802, 106.0], [124.039597, 110.0], [129.018402, 75.0], [138.055496, 82.0], [146.938004, 414.0], [154.0504, 79.0], [159.045807, 73.0], [174.878006, 144.0], [175.024902, 88.0], [176.107803, 126.0], [177.076599, 235.0], [190.928406, 81.0], [202.087097, 136.0], [210.811493, 121.0], [263.104095, 92.0], [265.120789, 75.0], [275.86499, 74.0], [303.510986, 75.0], [341.182709, 79.0], [350.087006, 81.0], [351.072388, 86.0], [351.086212, 73.0], [351.122009, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bio2_000792 CollisionEnergy:102040 (delta mass: 67.9874 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:2963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348314", "EXTRACTSCAN": "26775", "SCANS": "26775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-0920000000-4f2837eb83476b96efb8"}, "peaks": [[86.024902, 12.0], [134.036102, 335.0], [149.059601, 999.0], [158.035995, 133.0], [173.059799, 590.0], [202.026199, 47.0], [217.050095, 594.0], [367.118195, 62.0], [435.142303, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 67.9895 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348315", "EXTRACTSCAN": "26776", "SCANS": "26776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1290000000-cadc8f523e974efe9b53"}, "peaks": [[55.017399, 27.0], [55.988201, 15.0], [59.012402, 35.0], [69.062798, 115.0], [69.066803, 24.0], [78.705498, 15.0], [83.012604, 65.0], [96.778, 53.0], [104.719704, 15.0], [109.028, 18.0], [159.043793, 156.0], [171.079102, 20.0], [173.059097, 32.0], [181.064301, 36.0], [183.0439, 127.0], [185.059204, 61.0], [185.455704, 14.0], [195.044296, 41.0], [196.051102, 22.0], [197.059296, 47.0], [199.0755, 94.0], [209.059906, 68.0], [211.039093, 87.0], [212.047104, 93.0], [213.055298, 83.0], [225.054596, 53.0], [226.062607, 32.0], [227.070206, 163.0], [237.054596, 29.0], [239.071198, 22.0], [253.052505, 24.0], [255.065903, 999.0], [260.002991, 16.0], [299.055603, 314.0], [299.091888, 140.0], [299.1492, 28.0], [299.257812, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 130.0314 Da; putative annotation: N/A; putative formula: C3H6N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A12_GA12_01_8313:scan:411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348316", "EXTRACTSCAN": "26777", "SCANS": "26777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900210000-81689d9b9e5b959844e9"}, "peaks": [[111.006104, 13.0], [121.999001, 12.0], [123.006401, 36.0], [124.0168, 42.0], [125.022697, 284.0], [135.042801, 14.0], [139.000107, 49.0], [140.008606, 12.0], [141.016693, 37.0], [147.044205, 107.0], [151.003403, 97.0], [161.020905, 26.0], [165.019501, 17.0], [166.995193, 50.0], [168.005203, 72.0], [169.013, 999.0], [170.020294, 14.0], [177.0215, 14.0], [179.032303, 51.0], [191.034698, 32.0], [193.008408, 22.0], [207.029602, 15.0], [221.012894, 20.0], [243.062698, 11.0], [251.048203, 10.0], [287.054993, 15.0], [295.039001, 17.0], [399.120087, 14.0], [425.084595, 76.0], [443.097809, 387.0], [444.097595, 19.0], [551.111877, 42.0], [595.109497, 315.0], [596.114014, 38.0], [613.117188, 50.0], [765.132812, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 510.1493 Da; putative annotation: N/A; putative formula: C23H30N2O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2066", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348317", "EXTRACTSCAN": "26778", "SCANS": "26778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0409000000-008e0245097a2fd8022b"}, "peaks": [[59.012299, 20.0], [59.012699, 19.0], [75.006798, 19.0], [75.007401, 31.0], [75.008003, 31.0], [75.008598, 20.0], [85.027199, 27.0], [85.028, 39.0], [85.028702, 33.0], [85.029404, 20.0], [95.012199, 23.0], [95.0131, 21.0], [99.006302, 22.0], [99.007202, 34.0], [99.008102, 32.0], [99.009102, 20.0], [103.0019, 22.0], [103.002899, 22.0], [113.019501, 35.0], [113.020699, 113.0], [113.021797, 209.0], [113.022903, 297.0], [113.024101, 258.0], [113.0252, 157.0], [113.026398, 62.0], [117.017899, 24.0], [117.019096, 20.0], [165.042297, 18.0], [166.046402, 38.0], [166.048401, 65.0], [166.0504, 79.0], [166.052505, 58.0], [166.054504, 32.0], [175.017593, 19.0], [175.019806, 52.0], [175.022003, 88.0], [175.0242, 107.0], [175.026398, 79.0], [175.028595, 45.0], [342.049011, 21.0], [342.054993, 24.0], [342.061005, 70.0], [342.066986, 254.0], [342.072998, 575.0], [342.07901, 922.0], [342.084991, 999.0], [342.091003, 676.0], [342.096985, 350.0], [342.102997, 102.0], [342.109009, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 62.5511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000794:scan:2931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348318", "EXTRACTSCAN": "26779", "SCANS": "26779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4609000000-89f92c4448a3dc98e98a"}, "peaks": [[59.012402, 247.0], [60.015701, 11.0], [61.9869, 79.0], [71.012299, 60.0], [72.015602, 10.0], [87.007401, 14.0], [89.022903, 191.0], [90.026299, 30.0], [91.027199, 39.0], [101.023003, 61.0], [102.026299, 13.0], [103.027199, 18.0], [113.022797, 48.0], [114.026703, 12.0], [115.027298, 14.0], [119.0336, 87.0], [120.037003, 15.0], [121.028, 68.0], [121.037903, 27.0], [123.043701, 50.0], [131.0336, 20.0], [143.033997, 37.0], [144.037201, 12.0], [145.0383, 13.0], [161.044907, 49.0], [162.047607, 15.0], [163.048996, 28.0], [179.055695, 184.0], [180.058701, 74.0], [181.059494, 139.0], [279.231995, 45.0], [281.247986, 30.0], [282.252686, 10.0], [299.201202, 13.0], [341.108307, 156.0], [342.111298, 106.0], [343.112915, 999.0], [344.115601, 80.0], [359.258911, 12.0], [403.193909, 12.0], [403.245605, 30.0], [403.3237, 26.0], [403.356812, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 200.1292 Da; putative annotation: N/A; putative formula: C8H16N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:2666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348319", "EXTRACTSCAN": "26780", "SCANS": "26780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-b5ceaf700318063745e9"}, "peaks": [[73.029701, 19.0], [80.051201, 14.0], [81.035004, 63.0], [82.030296, 411.0], [82.038399, 25.0], [82.954697, 16.0], [83.027603, 11.0], [83.033699, 106.0], [84.009697, 17.0], [84.046097, 46.0], [85.029999, 58.0], [85.049301, 12.0], [86.033501, 17.0], [92.0513, 47.0], [93.054604, 25.0], [94.030701, 142.0], [95.014503, 17.0], [95.033997, 50.0], [98.061897, 21.0], [107.038902, 38.0], [108.046799, 999.0], [109.018501, 12.0], [109.030899, 21.0], [109.043999, 23.0], [109.050102, 476.0], [110.025902, 34.0], [110.033997, 14.0], [110.062401, 43.0], [111.029404, 11.0], [111.046501, 17.0], [111.065804, 17.0], [112.041702, 298.0], [112.048698, 10.0], [113.045097, 111.0], [122.025497, 10.0], [124.040901, 79.0], [125.044502, 37.0], [126.056602, 53.0], [127.060204, 27.0], [134.024796, 12.0], [135.028595, 11.0], [136.040405, 992.0], [137.0439, 594.0], [137.097107, 95.0], [138.100494, 41.0], [181.085007, 22.0], [198.039505, 129.0], [198.112198, 347.0], [199.042892, 115.0], [199.115601, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 162.0374 Da; putative annotation: N/A; putative formula: C5H11N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348320", "EXTRACTSCAN": "26781", "SCANS": "26781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-0490500000-3528de577823c3eb9a42"}, "peaks": [[71.013397, 17.0], [101.0242, 11.0], [117.034599, 17.0], [119.050301, 32.0], [135.044998, 22.0], [145.029602, 508.0], [161.024399, 104.0], [163.0401, 92.0], [179.035095, 57.0], [181.050598, 11.0], [206.057495, 26.0], [220.037704, 177.0], [221.045303, 20.0], [221.082001, 18.0], [235.061203, 250.0], [250.047699, 45.0], [251.056198, 46.0], [265.071808, 999.0], [281.066986, 73.0], [341.088593, 42.0], [427.119507, 336.0], [427.161285, 664.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 401.1498 Da; putative annotation: N/A; putative formula: C23H15N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_41NEG:scan:4431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348321", "EXTRACTSCAN": "26782", "SCANS": "26782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-6903040000-d0c7626f176f75be75b3"}, "peaks": [[53.5783, 60.0], [65.1297, 61.0], [71.014, 59.0], [75.009102, 108.0], [75.444, 64.0], [82.981903, 55.0], [84.676498, 56.0], [85.030098, 476.0], [86.033203, 100.0], [88.018501, 55.0], [95.014198, 209.0], [99.0093, 170.0], [103.004303, 78.0], [113.021103, 80.0], [113.0252, 999.0], [114.028503, 139.0], [114.830299, 59.0], [115.025398, 55.0], [131.758301, 57.0], [134.037994, 103.0], [169.536102, 60.0], [173.476898, 102.0], [175.025894, 157.0], [177.0569, 125.0], [207.2827, 55.0], [221.801498, 56.0], [308.151093, 72.0], [339.120697, 134.0], [340.12381, 404.0], [369.347412, 63.0], [387.252411, 61.0], [538.105713, 80.0], [540.105286, 118.0], [540.933289, 60.0], [576.179016, 723.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 1030.6276 Da; putative annotation: N/A; putative formula: C55H90N4O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1209.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348322", "EXTRACTSCAN": "26783", "SCANS": "26783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9300015000-d211d3aaed23f5a7d029"}, "peaks": [[54.514301, 30.0], [56.426701, 35.0], [57.515301, 32.0], [59.013199, 409.0], [60.378601, 32.0], [63.287399, 34.0], [65.147598, 36.0], [66.844299, 34.0], [69.410797, 31.0], [71.013199, 302.0], [73.029099, 58.0], [78.378098, 39.0], [79.2575, 40.0], [80.354599, 40.0], [83.796997, 34.0], [85.029099, 172.0], [89.024101, 238.0], [91.889297, 52.0], [101.024498, 265.0], [113.024498, 74.0], [119.035004, 131.0], [121.189697, 45.0], [176.952499, 41.0], [179.057098, 71.0], [215.677002, 40.0], [220.963501, 42.0], [268.716095, 51.0], [352.479889, 48.0], [447.54541, 42.0], [509.293488, 96.0], [537.326477, 114.0], [574.213013, 40.0], [699.379578, 999.0], [854.007629, 54.0], [992.380188, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 614.2489 Da; putative annotation: N/A; putative formula: C32H34N6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348323", "EXTRACTSCAN": "26784", "SCANS": "26784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-7903000000-89ab7a1d9739e8983880"}, "peaks": [[57.0336, 32.0], [59.013, 123.0], [71.0131, 171.0], [72.992401, 105.0], [73.028702, 33.0], [75.007896, 58.0], [84.021301, 10.0], [85.028999, 401.0], [87.0084, 12.0], [89.024101, 81.0], [92.080803, 43.0], [92.086899, 20.0], [95.013397, 115.0], [96.959702, 46.0], [99.0084, 31.0], [101.023903, 11.0], [103.003304, 43.0], [111.009399, 10.0], [113.024399, 999.0], [114.027603, 33.0], [115.003799, 42.0], [129.019196, 18.0], [130.066193, 48.0], [133.014496, 57.0], [157.014099, 13.0], [159.081497, 46.0], [174.056107, 45.0], [175.024704, 179.0], [187.006699, 14.0], [193.034805, 75.0], [278.671692, 10.0], [350.088593, 514.0], [351.091309, 82.0], [438.178009, 151.0], [439.178101, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 500.3483 Da; putative annotation: N/A; putative formula: C28H40N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.373000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097153_n:scan:2454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348324", "EXTRACTSCAN": "26785", "SCANS": "26785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-7900002000-4f66d1e34e6150714666"}, "peaks": [[53.3727, 47.0], [57.033001, 53.0], [59.012299, 184.0], [63.983002, 41.0], [71.012299, 154.0], [72.991402, 71.0], [75.007103, 277.0], [79.139297, 43.0], [83.023399, 49.0], [85.028099, 435.0], [87.007401, 55.0], [94.978996, 44.0], [95.012497, 200.0], [99.007301, 219.0], [112.984398, 149.0], [113.023201, 999.0], [115.002502, 57.0], [117.017799, 68.0], [117.039597, 45.0], [125.095901, 67.0], [129.017593, 91.0], [149.059494, 525.0], [175.023895, 189.0], [176.083603, 123.0], [187.096298, 60.0], [229.269501, 50.0], [241.885895, 51.0], [430.343903, 71.0], [433.384888, 65.0], [607.386414, 554.0], [629.373413, 96.0], [641.236511, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 220.0594 Da; putative annotation: 2-Keto-3-deoxyoctonic acid; putative formula: C8H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348325", "EXTRACTSCAN": "26786", "SCANS": "26786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9711000000-c354cee69cda245b68e2"}, "peaks": [[55.017799, 36.0], [57.033501, 39.0], [58.005001, 14.0], [59.012798, 848.0], [71.012802, 609.0], [72.992104, 18.0], [73.028503, 165.0], [83.012802, 75.0], [85.028397, 186.0], [87.007698, 41.0], [89.023399, 755.0], [95.012901, 29.0], [97.028503, 38.0], [99.007797, 108.0], [101.023399, 999.0], [111.007797, 10.0], [113.023399, 413.0], [115.0392, 11.0], [119.033997, 448.0], [125.023399, 52.0], [129.018204, 12.0], [131.033997, 51.0], [143.034103, 128.0], [149.045197, 27.0], [159.029007, 27.0], [161.044693, 139.0], [179.055298, 73.0], [185.044907, 86.0], [191.056, 14.0], [207.086899, 546.0], [221.066605, 11.0], [245.066895, 19.0], [369.140015, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 254.0788 Da; putative annotation: Massbank:PR307321 Arbutin; putative formula: C12H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43RM_BESC-388-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run710:scan:2616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348326", "EXTRACTSCAN": "26787", "SCANS": "26787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f76-9660300000-af7286ca22448f841638"}, "peaks": [[59.0131, 300.0], [66.273102, 46.0], [71.013298, 434.0], [73.029198, 56.0], [85.029198, 64.0], [89.0242, 734.0], [93.996201, 50.0], [97.029297, 94.0], [99.008499, 136.0], [101.024597, 100.0], [104.097397, 43.0], [108.0214, 48.0], [109.029602, 133.0], [113.0242, 75.0], [114.482803, 44.0], [115.040398, 67.0], [124.240601, 48.0], [125.024399, 383.0], [131.034805, 133.0], [134.296005, 50.0], [149.045593, 173.0], [160.503098, 50.0], [191.056793, 93.0], [207.489304, 52.0], [223.242294, 66.0], [233.066498, 309.0], [293.087708, 999.0], [299.600311, 52.0], [318.944305, 55.0], [403.125214, 751.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 99.0319 Da; putative annotation: N/A; putative formula: C4H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348327", "EXTRACTSCAN": "26788", "SCANS": "26788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-1290000000-209818522344ead34e2e"}, "peaks": [[72.0448, 21.0], [82.029503, 55.0], [83.013496, 45.0], [97.029198, 23.0], [98.024696, 96.0], [98.060898, 13.0], [100.040298, 12.0], [120.0821, 11.0], [122.061096, 37.0], [124.040398, 16.0], [125.047798, 13.0], [127.003601, 68.0], [140.071793, 206.0], [160.076996, 13.0], [162.092896, 55.0], [178.087296, 108.0], [206.081802, 109.0], [222.077103, 999.0], [224.092697, 20.0], [250.072098, 666.0], [268.082703, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 652.3466 Da; putative annotation: N/A; putative formula: C27H52N6O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348328", "EXTRACTSCAN": "26789", "SCANS": "26789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600001700-4144d56566f8090653cc"}, "peaks": [[57.9743, 111.0], [59.0126, 275.0], [63.5979, 53.0], [71.012604, 324.0], [77.518501, 50.0], [89.023201, 334.0], [96.998901, 120.0], [101.023102, 268.0], [113.023102, 187.0], [119.033699, 177.0], [154.878693, 47.0], [161.045197, 62.0], [192.269196, 54.0], [197.639297, 50.0], [382.905487, 70.0], [485.80249, 57.0], [623.342224, 145.0], [785.396973, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 617.3594 Da; putative annotation: N/A; putative formula: C33H52N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:1042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348329", "EXTRACTSCAN": "26790", "SCANS": "26790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7910000500-e80f0b92e6f5519aaa94"}, "peaks": [[55.3396, 80.0], [59.0126, 266.0], [60.6717, 79.0], [71.012604, 317.0], [89.023399, 548.0], [101.023399, 345.0], [103.039001, 124.0], [113.0233, 218.0], [115.654404, 89.0], [119.034103, 362.0], [133.570404, 70.0], [143.034607, 97.0], [163.060501, 142.0], [173.794907, 76.0], [179.055496, 105.0], [205.071503, 133.0], [218.439194, 94.0], [470.624115, 85.0], [536.457214, 80.0], [750.40387, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 387.9787 Da; putative annotation: N/A; putative formula: C12H20O2S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:8189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348330", "EXTRACTSCAN": "26791", "SCANS": "26791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9707000000-b38b94d18e9e27766bc1"}, "peaks": [[50.450199, 37.0], [54.143398, 37.0], [55.036701, 42.0], [57.590302, 43.0], [59.013199, 413.0], [60.500999, 42.0], [61.746201, 40.0], [63.5093, 48.0], [66.149399, 45.0], [66.826599, 38.0], [71.013298, 330.0], [75.711197, 38.0], [85.029099, 83.0], [89.024002, 999.0], [101.0242, 244.0], [106.409599, 43.0], [107.759598, 45.0], [113.0243, 399.0], [119.035004, 225.0], [125.024399, 101.0], [133.486496, 43.0], [148.560303, 53.0], [151.003403, 132.0], [161.045593, 89.0], [164.297806, 44.0], [164.458405, 47.0], [167.221893, 46.0], [169.014404, 98.0], [178.998596, 130.0], [179.055893, 185.0], [264.994812, 56.0], [300.02771, 84.0], [301.0354, 668.0], [302.038696, 151.0], [311.092987, 50.0], [323.017303, 202.0], [325.352203, 53.0], [326.115997, 104.0], [341.139191, 401.0], [342.143311, 54.0], [346.479309, 57.0], [470.9505, 55.0], [499.048309, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-2,2',3',4',5'-pentachlorobiphenyl (delta mass: 56.0329 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.904000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095842:Prestation-Frendo-MS-12-Neg_01_5826:scan:11210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348331", "EXTRACTSCAN": "26792", "SCANS": "26792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114i-0859000000-2a93a2e828a9386704c0"}, "peaks": [[102.972702, 274.0], [112.985199, 999.0], [116.929703, 263.0], [206.9142, 505.0], [257.291107, 192.0], [298.906189, 263.0], [302.903687, 999.0], [303.504211, 154.0], [303.900909, 110.0], [306.822113, 192.0], [338.874908, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 346.4566 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.565000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348332", "EXTRACTSCAN": "26793", "SCANS": "26793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-395ad0914f51b490aa46"}, "peaks": [[71.013, 14.0], [73.028603, 24.0], [89.021896, 39.0], [97.028198, 22.0], [101.022102, 119.0], [119.032898, 20.0], [143.033997, 125.0], [161.042892, 999.0], [179.055206, 399.0], [263.077209, 81.0], [341.110107, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 562.1802 Da; putative annotation: N/A; putative formula: C32H22N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_I:scan:970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348333", "EXTRACTSCAN": "26794", "SCANS": "26794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6921300000-989cc6822d47a6d5d469"}, "peaks": [[51.970402, 13.0], [57.033901, 20.0], [59.013, 149.0], [71.013, 119.0], [72.992599, 27.0], [75.008102, 134.0], [85.028999, 426.0], [85.033798, 20.0], [87.008202, 56.0], [89.024101, 18.0], [95.013603, 165.0], [96.960098, 22.0], [97.662697, 17.0], [99.008598, 136.0], [103.003601, 33.0], [105.210602, 13.0], [112.0168, 24.0], [113.0243, 999.0], [113.031898, 36.0], [114.027802, 22.0], [115.0037, 55.0], [117.0196, 80.0], [119.050697, 28.0], [121.029404, 215.0], [121.066399, 78.0], [129.019699, 35.0], [132.088501, 14.0], [134.342896, 19.0], [135.045593, 20.0], [139.001907, 57.0], [166.419006, 15.0], [166.997101, 30.0], [170.928894, 16.0], [175.024994, 194.0], [201.023605, 61.0], [214.994095, 17.0], [239.002197, 25.0], [241.087006, 232.0], [263.070404, 57.0], [297.09729, 131.0], [318.137604, 139.0], [319.138489, 27.0], [320.154694, 123.0], [380.55899, 16.0], [417.120514, 147.0], [418.126801, 22.0], [439.100891, 582.0], [439.161804, 20.0], [440.105713, 36.0], [539.595276, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 646.3126 Da; putative annotation: N/A; putative formula: C43H50O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348334", "EXTRACTSCAN": "26795", "SCANS": "26795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9400100100-c451ec7b266ca3a1f007"}, "peaks": [[59.012699, 999.0], [62.571701, 130.0], [65.358299, 143.0], [67.599403, 130.0], [71.012703, 522.0], [75.556198, 123.0], [85.028297, 155.0], [87.628601, 131.0], [89.0233, 983.0], [90.652, 120.0], [91.488899, 131.0], [92.066399, 133.0], [101.0233, 731.0], [113.023201, 388.0], [117.347504, 150.0], [119.033699, 374.0], [125.096001, 135.0], [161.044693, 184.0], [221.589401, 133.0], [303.508698, 190.0], [344.256989, 135.0], [463.5177, 134.0], [480.161804, 159.0], [491.464813, 134.0], [583.129578, 141.0], [789.390503, 745.0], [825.368774, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 150.9104 Da; putative annotation: N/A; putative formula: H-2N3OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.935000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:3697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348335", "EXTRACTSCAN": "26796", "SCANS": "26796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-4900000000-796fc16129f1f30c747a"}, "peaks": [[57.034401, 20.0], [59.013699, 162.0], [71.013802, 61.0], [72.993103, 21.0], [73.029503, 13.0], [75.008598, 103.0], [85.029404, 339.0], [87.008598, 50.0], [89.024399, 44.0], [95.013802, 112.0], [99.008698, 158.0], [103.0037, 72.0], [107.037498, 15.0], [111.008797, 14.0], [113.024399, 999.0], [115.003799, 41.0], [117.019302, 95.0], [129.019302, 69.0], [150.056, 588.0], [157.014099, 28.0], [175.024704, 166.0], [326.088196, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 286.0265 Da; putative annotation: N/A; putative formula: C18H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_60LM_BESC-845-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run59:scan:1854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348336", "EXTRACTSCAN": "26797", "SCANS": "26797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-7310900000-d2dc60b3fec04062559d"}, "peaks": [[59.013199, 999.0], [71.013397, 52.0], [89.0242, 136.0], [101.024399, 51.0], [109.029602, 29.0], [113.024597, 38.0], [119.034897, 82.0], [125.024498, 16.0], [137.0242, 12.0], [139.039597, 22.0], [143.035004, 13.0], [161.045593, 30.0], [167.107407, 11.0], [177.019104, 103.0], [179.056, 93.0], [189.019104, 17.0], [217.014496, 11.0], [219.029907, 34.0], [243.029694, 16.0], [245.045303, 77.0], [283.024292, 51.0], [285.040802, 26.0], [287.055511, 21.0], [297.040192, 40.0], [325.035706, 55.0], [327.050598, 12.0], [355.045105, 19.0], [405.213013, 240.0], [423.072815, 104.0], [447.071899, 21.0], [449.201691, 12.0], [465.082703, 447.0], [465.233398, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl hexopyranoside (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348337", "EXTRACTSCAN": "26798", "SCANS": "26798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0290000000-d32768880b92d69c3c93"}, "peaks": [[52.9725, 12.0], [56.552299, 14.0], [59.0126, 14.0], [62.5858, 14.0], [71.012398, 29.0], [88.207397, 15.0], [89.023102, 56.0], [103.918297, 15.0], [125.023102, 214.0], [145.598801, 19.0], [149.043701, 20.0], [151.002502, 60.0], [153.018997, 32.0], [165.0186, 35.0], [175.001801, 22.0], [178.997696, 139.0], [199.075699, 18.0], [200.979996, 51.0], [201.055405, 27.0], [215.071106, 33.0], [232.386795, 17.0], [243.066193, 112.0], [259.061005, 939.0], [283.060608, 140.0], [287.056091, 999.0], [301.070892, 101.0], [309.039795, 27.0], [329.069305, 24.0], [399.882599, 19.0], [421.115387, 74.0], [449.110199, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 284.126 Da; putative annotation: N/A; putative formula: C14H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348338", "EXTRACTSCAN": "26799", "SCANS": "26799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-8900000000-c851a55b824a47e273d7"}, "peaks": [[55.018799, 55.0], [57.0345, 26.0], [59.013901, 577.0], [59.016899, 29.0], [68.992699, 19.0], [68.995796, 153.0], [69.0345, 17.0], [71.009903, 24.0], [71.013901, 515.0], [73.029503, 150.0], [75.008598, 17.0], [79.055298, 31.0], [82.476303, 16.0], [83.013802, 58.0], [85.029503, 143.0], [87.045097, 38.0], [89.024597, 233.0], [90.943001, 16.0], [91.460098, 82.0], [95.013496, 19.0], [99.008698, 39.0], [99.925903, 25.0], [101.024498, 283.0], [112.985802, 66.0], [113.0177, 17.0], [113.0242, 88.0], [119.035202, 87.0], [120.058403, 22.0], [121.050598, 231.0], [133.029297, 26.0], [135.081299, 93.0], [137.024704, 17.0], [137.971497, 16.0], [143.035095, 28.0], [148.032898, 18.0], [149.117798, 20.0], [151.003204, 34.0], [153.0923, 999.0], [153.105103, 31.0], [161.024597, 17.0], [161.045502, 165.0], [167.107605, 80.0], [179.056503, 51.0], [179.071594, 49.0], [195.1026, 75.0], [197.082703, 46.0], [283.103699, 251.0], [301.035889, 67.0], [331.176788, 24.0], [463.179504, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epicatechin gallate (delta mass: 46.005 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:7871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348339", "EXTRACTSCAN": "26800", "SCANS": "26800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910000000-7f03b4150fb4640874bf"}, "peaks": [[54.684299, 13.0], [54.7617, 11.0], [65.447098, 12.0], [66.742401, 12.0], [71.0131, 18.0], [77.219704, 12.0], [80.840202, 12.0], [91.914597, 45.0], [96.698097, 14.0], [106.937302, 14.0], [109.029404, 22.0], [112.985603, 43.0], [113.588997, 12.0], [123.008698, 23.0], [124.016403, 23.0], [125.0243, 257.0], [126.027802, 16.0], [136.880402, 12.0], [137.024307, 48.0], [138.491501, 13.0], [145.029297, 24.0], [151.039902, 17.0], [160.354507, 14.0], [166.998596, 23.0], [168.0065, 27.0], [169.007996, 17.0], [169.014008, 999.0], [170.017303, 67.0], [179.034302, 14.0], [193.014099, 43.0], [223.258896, 14.0], [235.209106, 18.0], [239.2603, 16.0], [245.081802, 44.0], [253.138702, 15.0], [253.643997, 15.0], [274.973511, 15.0], [275.019012, 26.0], [289.071503, 182.0], [290.07489, 26.0], [300.998901, 57.0], [316.144104, 15.0], [321.059998, 14.0], [441.082611, 50.0], [442.655487, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 595.5556 Da; putative annotation: N/A; putative formula: C38H69N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "774.612000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:11832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348340", "EXTRACTSCAN": "26801", "SCANS": "26801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05xr-9310020600-b0933136898fe266f41a"}, "peaks": [[59.012501, 817.0], [62.352299, 47.0], [71.012497, 450.0], [72.9916, 50.0], [78.957703, 226.0], [85.028198, 91.0], [89.0233, 288.0], [96.7752, 89.0], [96.7817, 191.0], [101.023201, 267.0], [104.643898, 48.0], [113.023201, 190.0], [119.033401, 220.0], [179.055496, 97.0], [183.138107, 63.0], [210.665207, 50.0], [225.451904, 53.0], [228.915802, 70.0], [265.253906, 53.0], [268.591187, 60.0], [283.262909, 68.0], [308.296387, 172.0], [372.729187, 54.0], [566.552429, 693.0], [671.288025, 54.0], [728.604126, 999.0], [744.61377, 74.0], [745.98407, 67.0], [748.578003, 58.0], [766.136414, 56.0], [774.5177, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methoxybenzoic acid (delta mass: 88.0159 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348341", "EXTRACTSCAN": "26802", "SCANS": "26802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0920000000-1c503961742bff33cd96"}, "peaks": [[58.005001, 92.0], [81.033501, 15.0], [93.0336, 18.0], [98.0364, 11.0], [108.020699, 57.0], [109.028503, 49.0], [121.028503, 18.0], [122.0364, 245.0], [123.044197, 30.0], [124.015701, 30.0], [125.023598, 53.0], [126.031502, 76.0], [136.015701, 42.0], [137.023804, 83.0], [137.059906, 999.0], [138.031296, 14.0], [151.0392, 100.0], [154.026398, 78.0], [161.024002, 18.0], [162.031494, 105.0], [163.039505, 34.0], [165.054901, 27.0], [177.0186, 12.0], [177.055405, 53.0], [181.049805, 29.0], [191.034103, 14.0], [193.049698, 38.0], [195.065796, 980.0], [221.045303, 95.0], [222.214005, 20.0], [223.026596, 11.0], [239.056, 618.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of kaempferol-7-O-hexosyl(1-2)deoxyhexoside (delta mass: 33.9296 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC1_neg:scan:3972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348342", "EXTRACTSCAN": "26803", "SCANS": "26803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0040090000-40fb57b664c8851a9611"}, "peaks": [[145.030899, 33.0], [227.035507, 15.0], [255.030899, 36.0], [256.035889, 19.0], [284.032593, 386.0], [285.039398, 253.0], [286.041199, 31.0], [593.13031, 999.0], [594.133911, 284.0], [594.256104, 10.0], [595.134583, 60.0], [596.134521, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 624.3066 Da; putative annotation: N/A; putative formula: C36H52N2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.347000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:52:scan:2391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348343", "EXTRACTSCAN": "26804", "SCANS": "26804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-56be1a923a003ea0a449"}, "peaks": [[81.035202, 60.0], [82.030403, 345.0], [84.046097, 51.0], [85.030197, 58.0], [92.051498, 55.0], [94.030701, 142.0], [95.015099, 13.0], [107.038803, 41.0], [108.046799, 909.0], [109.018501, 14.0], [109.031097, 12.0], [110.026299, 38.0], [110.062599, 48.0], [112.041801, 248.0], [124.040703, 78.0], [126.056702, 58.0], [134.025208, 13.0], [136.040497, 999.0], [140.940399, 10.0], [198.039398, 190.0], [320.130707, 12.0], [455.678711, 10.0], [776.21521, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 32:1 (delta mass: 520.3355 Da; putative annotation: N/A; putative formula: C27H53O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1208.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:5533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348344", "EXTRACTSCAN": "26805", "SCANS": "26805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190001000-0fc7fc2184c2cc7348be"}, "peaks": [[54.522202, 16.0], [63.181, 18.0], [78.958801, 37.0], [110.723503, 13.0], [130.556107, 14.0], [133.086105, 14.0], [134.181793, 16.0], [139.3004, 14.0], [145.515793, 17.0], [152.995895, 53.0], [196.038193, 22.0], [253.217194, 999.0], [254.220596, 150.0], [255.2332, 223.0], [281.249207, 56.0], [309.52179, 16.0], [452.28009, 23.0], [481.257507, 43.0], [561.099182, 16.0], [687.471313, 25.0], [688.490601, 199.0], [1007.758484, 17.0], [1182.229492, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 652.4134 Da; putative annotation: N/A; putative formula: C36H56N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.469000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:6383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348345", "EXTRACTSCAN": "26806", "SCANS": "26806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9542400010-36441f20d75fb4c1dd88"}, "peaks": [[59.013901, 999.0], [59.555099, 48.0], [71.013901, 549.0], [78.9589, 53.0], [81.520203, 42.0], [85.029701, 44.0], [89.024399, 741.0], [95.014397, 56.0], [101.024498, 626.0], [113.024902, 327.0], [119.035202, 414.0], [179.056396, 64.0], [186.750107, 48.0], [187.416794, 40.0], [205.1604, 41.0], [221.118393, 365.0], [253.217499, 109.0], [274.722992, 38.0], [277.181885, 153.0], [281.248688, 352.0], [282.250793, 144.0], [285.728607, 43.0], [291.159698, 65.0], [309.317596, 274.0], [310.321808, 103.0], [333.173004, 95.0], [355.322998, 131.0], [410.363495, 756.0], [411.368011, 485.0], [495.277191, 119.0], [551.335876, 144.0], [585.306213, 62.0], [669.586426, 100.0], [803.474915, 254.0], [831.646484, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 551.9937 Da; putative annotation: N/A; putative formula: C24H4N6O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C2_Mango_Mango1:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348346", "EXTRACTSCAN": "26807", "SCANS": "26807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00du-9570000000-1cb63122f83b3ac024a5"}, "peaks": [[59.013302, 734.0], [70.319901, 54.0], [70.861099, 61.0], [70.968201, 56.0], [71.013199, 760.0], [74.112503, 56.0], [81.034302, 101.0], [85.028801, 117.0], [89.024399, 999.0], [91.926399, 74.0], [97.029404, 106.0], [99.008301, 126.0], [101.0243, 251.0], [101.614403, 64.0], [105.587402, 64.0], [112.541702, 65.0], [113.024597, 150.0], [115.039902, 79.0], [116.283501, 68.0], [125.024002, 615.0], [131.035095, 109.0], [149.0466, 97.0], [153.019806, 70.0], [182.023499, 89.0], [191.055801, 96.0], [197.046997, 159.0], [209.081497, 119.0], [223.018906, 347.0], [223.059998, 379.0], [233.066406, 532.0], [238.425705, 77.0], [239.055496, 68.0], [241.009705, 69.0], [241.1091, 287.0], [283.146698, 77.0], [293.088989, 840.0], [477.161804, 105.0], [513.135681, 98.0], [673.553223, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 324.1212 Da; putative annotation: N/A; putative formula: C19H21N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096895_n:scan:1076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348347", "EXTRACTSCAN": "26808", "SCANS": "26808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7901000000-70eedbe63738bff6225a"}, "peaks": [[53.808399, 29.0], [55.7061, 49.0], [57.0331, 111.0], [57.1478, 31.0], [59.012402, 396.0], [59.117199, 33.0], [60.180401, 38.0], [70.505501, 34.0], [71.012398, 253.0], [72.9916, 57.0], [75.007301, 46.0], [75.534302, 34.0], [81.033203, 50.0], [83.048798, 48.0], [85.028099, 81.0], [87.007301, 63.0], [89.023003, 315.0], [96.832703, 39.0], [97.028297, 71.0], [99.007202, 57.0], [99.0438, 189.0], [99.080002, 64.0], [101.023201, 127.0], [109.063499, 52.0], [111.007896, 54.0], [111.043701, 55.0], [113.023102, 118.0], [113.059998, 67.0], [113.726799, 39.0], [125.0233, 171.0], [125.060204, 77.0], [131.033905, 97.0], [133.065506, 45.0], [135.250595, 39.0], [145.085907, 999.0], [149.0448, 68.0], [153.054596, 45.0], [167.034103, 230.0], [171.065598, 46.0], [172.198105, 44.0], [191.035095, 63.0], [293.089691, 73.0], [305.160004, 102.0], [313.146393, 110.0], [387.640411, 63.0], [400.246002, 43.0], [409.89801, 47.0], [443.9664, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 254.0582 Da; putative annotation: N/A; putative formula: C8H18N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:7110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348348", "EXTRACTSCAN": "26809", "SCANS": "26809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9314100000-cde1307745f01eff2b4e"}, "peaks": [[57.583698, 119.0], [59.012699, 999.0], [61.9874, 382.0], [71.012703, 645.0], [74.023804, 281.0], [78.501602, 140.0], [85.028503, 200.0], [88.039703, 508.0], [89.023399, 814.0], [101.023201, 252.0], [119.497498, 136.0], [128.034393, 382.0], [130.086502, 403.0], [149.044403, 124.0], [161.044098, 191.0], [182.080505, 128.0], [183.081299, 181.0], [206.125397, 147.0], [221.470505, 162.0], [222.8797, 125.0], [268.204102, 189.0], [329.151703, 168.0], [358.197113, 150.0], [359.158905, 137.0], [372.212799, 818.0], [373.217896, 638.0], [403.149994, 377.0], [403.233612, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 667.6114 Da; putative annotation: N/A; putative formula: C41H81NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "846.667000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348349", "EXTRACTSCAN": "26810", "SCANS": "26810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2300000090-45909861647f023e951c"}, "peaks": [[59.012501, 68.0], [61.987, 15.0], [71.012497, 51.0], [89.023201, 156.0], [101.0233, 73.0], [113.023399, 36.0], [119.033997, 71.0], [131.034195, 12.0], [143.034195, 29.0], [149.0448, 11.0], [161.044907, 36.0], [179.055405, 114.0], [620.597595, 93.0], [638.6073, 14.0], [800.661621, 999.0], [846.643982, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 228.0396 Da; putative annotation: N/A; putative formula: C9H4N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:2562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348350", "EXTRACTSCAN": "26811", "SCANS": "26811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9824000000-d342b7b7c923c2ced49f"}, "peaks": [[51.111599, 34.0], [53.319698, 30.0], [55.3773, 37.0], [59.0126, 999.0], [71.012604, 431.0], [71.437202, 33.0], [74.860397, 42.0], [76.6782, 37.0], [83.012604, 46.0], [85.028297, 86.0], [89.023102, 431.0], [90.970001, 135.0], [95.012703, 47.0], [101.023201, 294.0], [103.3629, 33.0], [113.023102, 195.0], [117.263199, 32.0], [118.964996, 596.0], [119.033699, 221.0], [122.088501, 34.0], [124.326698, 34.0], [124.408501, 31.0], [127.205597, 33.0], [132.256104, 34.0], [142.964798, 56.0], [146.959793, 157.0], [156.980698, 99.0], [161.080795, 38.0], [168.980606, 66.0], [170.996399, 65.0], [177.986893, 40.0], [184.975601, 49.0], [197.011703, 38.0], [198.992401, 41.0], [199.027496, 59.0], [212.970596, 64.0], [217.039001, 58.0], [221.630096, 46.0], [245.033203, 119.0], [256.405487, 47.0], [259.049194, 49.0], [266.01239, 35.0], [271.049408, 81.0], [272.144897, 40.0], [287.431885, 39.0], [307.66861, 46.0], [323.133789, 926.0], [325.976715, 36.0], [361.080597, 162.0], [407.085297, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 335.1002 Da; putative annotation: N/A; putative formula: C16H17NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "510.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348351", "EXTRACTSCAN": "26812", "SCANS": "26812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-4905000000-fffd86e147ef017092a7"}, "peaks": [[56.065498, 32.0], [57.916401, 46.0], [59.013401, 139.0], [66.426804, 37.0], [70.7463, 36.0], [71.013603, 57.0], [72.316002, 37.0], [75.0084, 59.0], [85.029297, 191.0], [87.008904, 44.0], [92.062302, 41.0], [95.013901, 61.0], [99.008797, 94.0], [103.003502, 69.0], [113.0243, 852.0], [129.018799, 50.0], [131.055496, 43.0], [138.809601, 38.0], [139.039902, 302.0], [162.305893, 37.0], [175.024597, 151.0], [194.045807, 125.0], [310.945404, 51.0], [315.072388, 999.0], [315.108612, 57.0], [440.765411, 41.0], [442.979889, 51.0], [493.7771, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309202 Coumaroyl + C6H9O8 (isomer of 843, 845, 846) (delta mass: 119.9486 Da; putative annotation: N/A; putative formula: C6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_3_5ul:scan:4084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348352", "EXTRACTSCAN": "26813", "SCANS": "26813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-5960000000-e9f29cb77e702dc3fa84"}, "peaks": [[64.173698, 78.0], [71.030998, 71.0], [79.207298, 83.0], [85.028297, 621.0], [96.959198, 374.0], [104.745697, 79.0], [117.856102, 81.0], [124.4729, 82.0], [142.150208, 98.0], [147.029007, 205.0], [151.733505, 90.0], [155.422806, 79.0], [168.6548, 94.0], [191.018799, 915.0], [192.720596, 94.0], [198.132904, 79.0], [204.520996, 93.0], [209.029602, 999.0], [216.252396, 105.0], [269.804688, 84.0], [278.064697, 90.0], [355.066711, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-2,2',3',5',6'-pentachlorobiphenyl (delta mass: 44.309 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_22:scan:3141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348353", "EXTRACTSCAN": "26814", "SCANS": "26814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0009000000-713e53ec39443cd7c546"}, "peaks": [[247.012207, 56.0], [259.445709, 24.0], [268.472992, 26.0], [288.828613, 36.0], [304.359802, 21.0], [311.211914, 152.0], [314.682098, 90.0], [315.208588, 350.0], [321.059601, 22.0], [325.314911, 30.0], [337.21521, 334.0], [338.869507, 114.0], [339.415192, 14.0], [344.712891, 10.0], [347.210602, 999.0], [363.155609, 17.0], [382.964386, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 3',5'-cyclic monophosphate (delta mass: 244.0704 Da; putative annotation: N/A; putative formula: C10H16N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Sept_m17:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348354", "EXTRACTSCAN": "26815", "SCANS": "26815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugi-5900010000-83231786cb4a6bdf50e1"}, "peaks": [[59.820202, 20.0], [60.307301, 17.0], [70.618301, 84.0], [73.0952, 18.0], [77.496696, 17.0], [78.950203, 32.0], [78.954803, 766.0], [79.953201, 41.0], [82.025703, 19.0], [88.037697, 21.0], [96.959, 127.0], [96.968597, 279.0], [98.165199, 18.0], [107.0355, 21.0], [108.019402, 38.0], [110.984596, 18.0], [111.018898, 108.0], [113.034698, 20.0], [121.220001, 18.0], [123.697197, 16.0], [124.006401, 164.0], [128.034103, 80.0], [130.061401, 25.0], [132.855392, 18.0], [133.014694, 535.0], [134.046494, 101.0], [143.046005, 18.0], [150.041397, 999.0], [151.044601, 34.0], [186.169601, 18.0], [192.990097, 37.0], [211.001602, 160.0], [273.037903, 22.0], [334.5466, 18.0], [344.040009, 144.0], [587.125671, 106.0], [588.111694, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-kynurenine CollisionEnergy:102040 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_58NEG:scan:2575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348355", "EXTRACTSCAN": "26816", "SCANS": "26816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-7c1d37de0fb39fe63a5b"}, "peaks": [[50.181198, 17.0], [51.157902, 16.0], [55.667999, 16.0], [57.755699, 16.0], [66.866997, 15.0], [72.009102, 32.0], [73.245201, 13.0], [73.471497, 15.0], [82.671097, 15.0], [87.619598, 15.0], [98.316597, 14.0], [99.491898, 16.0], [102.503998, 17.0], [116.051102, 20.0], [116.483101, 17.0], [118.066597, 140.0], [128.050995, 287.0], [129.568695, 13.0], [131.038101, 134.0], [134.658401, 19.0], [144.046005, 940.0], [146.0616, 597.0], [172.041107, 61.0], [172.998901, 15.0], [190.051697, 999.0], [207.078201, 55.0], [258.039703, 153.0], [264.990112, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 146.036 Da; putative annotation: N/A; putative formula: C3H7N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:10210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348356", "EXTRACTSCAN": "26817", "SCANS": "26817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1219200000-4be3d4f6a4c449cbb83f"}, "peaks": [[62.105999, 35.0], [67.009399, 31.0], [68.504898, 35.0], [76.755402, 37.0], [81.297798, 33.0], [90.544502, 42.0], [91.912598, 59.0], [130.335999, 40.0], [133.220093, 38.0], [151.003601, 88.0], [156.862198, 36.0], [163.0047, 48.0], [169.014694, 136.0], [176.9953, 36.0], [179.462906, 37.0], [182.438004, 37.0], [227.518997, 38.0], [235.074799, 40.0], [255.029099, 48.0], [271.024994, 79.0], [300.027496, 999.0], [301.03479, 480.0], [302.039001, 85.0], [327.219513, 81.0], [441.94281, 43.0], [453.816711, 41.0], [457.483398, 45.0], [463.087189, 198.0], [464.09201, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 197.1054 Da; putative annotation: N/A; putative formula: C10H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:2652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348357", "EXTRACTSCAN": "26818", "SCANS": "26818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-1a3dab74b11f1e0df0c2"}, "peaks": [[77.632797, 12.0], [78.094704, 11.0], [79.582497, 11.0], [80.051201, 11.0], [80.695, 11.0], [81.035103, 71.0], [82.030296, 318.0], [82.954697, 25.0], [84.951698, 18.0], [85.0298, 61.0], [90.234596, 13.0], [92.0513, 79.0], [94.030602, 87.0], [107.039001, 16.0], [108.0467, 799.0], [110.026497, 15.0], [110.062599, 55.0], [110.976303, 15.0], [112.041801, 296.0], [112.474899, 15.0], [119.139503, 12.0], [120.765602, 13.0], [124.041, 69.0], [126.056702, 81.0], [136.040405, 999.0], [198.039001, 141.0], [251.056503, 17.0], [267.129211, 13.0], [274.477997, 14.0], [282.601013, 13.0], [333.378296, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methoxy-3-indoleacetic acid (delta mass: 157.9869 Da; putative annotation: N/A; putative formula: C6H8O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:7223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348358", "EXTRACTSCAN": "26819", "SCANS": "26819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0339000000-c1ca1e9ece33ebec7c24"}, "peaks": [[59.012299, 15.0], [78.957603, 70.0], [116.970703, 97.0], [117.069603, 20.0], [130.064407, 34.0], [155.105698, 20.0], [156.109299, 18.0], [160.074905, 125.0], [186.055099, 11.0], [187.985794, 20.0], [198.006805, 26.0], [198.9375, 15.0], [199.095001, 21.0], [200.099197, 31.0], [204.064499, 118.0], [211.985794, 20.0], [219.935104, 16.0], [256.027893, 31.0], [258.959198, 18.0], [260.022003, 23.0], [274.037811, 105.0], [276.053589, 28.0], [288.017303, 46.0], [302.032501, 999.0], [303.0354, 36.0], [362.052002, 69.0], [362.126892, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 702.3834 Da; putative annotation: N/A; putative formula: C49H46N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.440000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348359", "EXTRACTSCAN": "26820", "SCANS": "26820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9510000010-83340074367c8bc8dfe6"}, "peaks": [[50.234299, 79.0], [59.010101, 171.0], [59.012798, 999.0], [65.735397, 91.0], [71.0131, 536.0], [83.014099, 144.0], [84.110001, 94.0], [85.028801, 256.0], [89.023697, 752.0], [101.024101, 669.0], [103.0905, 115.0], [113.0243, 290.0], [119.034798, 271.0], [138.023605, 126.0], [161.044998, 142.0], [167.651901, 126.0], [179.055893, 175.0], [218.473907, 113.0], [221.066498, 327.0], [237.424805, 114.0], [252.414398, 138.0], [828.17041, 152.0], [861.426819, 365.0], [865.77832, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 30.0152 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "140.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_15_T10_NEG:scan:4800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348360", "EXTRACTSCAN": "26821", "SCANS": "26821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9200000000-041a019eb0683b46bffc"}, "peaks": [[68.952599, 65.0], [68.953201, 87.0], [68.953697, 82.0], [68.9543, 52.0], [68.9972, 72.0], [68.997704, 101.0], [68.998299, 95.0], [68.998802, 60.0], [70.515999, 79.0], [70.516602, 93.0], [70.517097, 74.0], [78.445099, 85.0], [78.445801, 104.0], [78.446503, 90.0], [78.447098, 51.0], [78.917702, 66.0], [78.918404, 107.0], [78.919098, 121.0], [78.919701, 96.0], [78.920403, 51.0], [79.0056, 72.0], [79.006203, 99.0], [79.006897, 94.0], [79.007599, 61.0], [94.028099, 77.0], [94.0289, 112.0], [94.0298, 110.0], [94.030701, 71.0], [96.042603, 92.0], [96.043503, 378.0], [96.044403, 713.0], [96.045303, 999.0], [96.046097, 829.0], [96.046997, 487.0], [96.047897, 176.0], [107.914101, 53.0], [107.915199, 85.0], [107.916298, 95.0], [107.917297, 75.0], [110.023003, 82.0], [110.024101, 122.0], [110.0252, 126.0], [110.026299, 93.0], [110.027397, 47.0], [140.031906, 90.0], [140.033493, 176.0], [140.035004, 232.0], [140.036606, 216.0], [140.038193, 142.0], [140.039703, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 104.0686 Da; putative annotation: N/A; putative formula: C2H8N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_QC-NIST_L_052_NEG_09Oct16_Lola-WCSH8005:scan:383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348361", "EXTRACTSCAN": "26822", "SCANS": "26822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1490000000-d4bd0595e8ede6484099"}, "peaks": [[83.115898, 22.0], [85.139503, 25.0], [87.050903, 64.0], [95.174797, 20.0], [97.126801, 230.0], [99.156601, 46.0], [101.140198, 27.0], [109.106102, 21.0], [111.144302, 50.0], [113.249001, 70.0], [115.2136, 41.0], [125.042702, 17.0], [129.227402, 59.0], [131.093506, 52.0], [137.076599, 25.0], [139.1091, 48.0], [141.064697, 39.0], [143.117706, 34.0], [145.134598, 25.0], [147.081497, 23.0], [153.230103, 38.0], [157.065308, 149.0], [159.124603, 71.0], [169.0952, 26.0], [179.165405, 22.0], [183.266998, 24.0], [185.069397, 81.0], [189.132202, 28.0], [199.229904, 50.0], [201.203705, 78.0], [211.292496, 21.0], [215.193604, 78.0], [225.181, 21.0], [227.093201, 87.0], [229.161804, 272.0], [231.259201, 81.0], [233.171494, 15.0], [241.371201, 16.0], [243.211502, 30.0], [245.203201, 95.0], [245.835495, 17.0], [247.134598, 32.0], [247.977295, 24.0], [251.233994, 49.0], [257.177612, 19.0], [259.23291, 17.0], [261.387512, 26.0], [269.1492, 26.0], [271.110504, 999.0], [271.990814, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 609.317 Da; putative annotation: N/A; putative formula: C25H43N11O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "784.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348362", "EXTRACTSCAN": "26823", "SCANS": "26823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8912500000-f3f02c3762c53afa68b1"}, "peaks": [[57.0336, 40.0], [59.010601, 11.0], [59.013, 206.0], [71.0131, 207.0], [72.992401, 56.0], [73.028801, 15.0], [75.008102, 227.0], [83.013, 12.0], [84.045097, 20.0], [85.028999, 484.0], [86.032204, 11.0], [87.008003, 68.0], [89.023804, 55.0], [92.083397, 74.0], [95.013496, 135.0], [96.959602, 41.0], [99.008598, 126.0], [100.741997, 10.0], [103.003403, 85.0], [103.327202, 11.0], [113.024399, 999.0], [113.8284, 12.0], [114.027496, 39.0], [115.003403, 22.0], [117.019096, 80.0], [129.019302, 61.0], [157.014206, 38.0], [159.081604, 374.0], [160.084595, 20.0], [175.024902, 165.0], [187.0065, 21.0], [193.035797, 15.0], [244.134506, 99.0], [262.145203, 148.0], [263.148285, 20.0], [289.491791, 11.0], [345.155701, 423.0], [346.158813, 48.0], [438.177002, 992.0], [439.180115, 208.0], [476.11969, 12.0], [626.469727, 14.0], [712.677795, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 481.2443 Da; putative annotation: N/A; putative formula: C17H31N13O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:3085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348363", "EXTRACTSCAN": "26824", "SCANS": "26824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-181a132ad4e22da3aa0c"}, "peaks": [[87.0093, 102.0], [93.035301, 515.0], [135.034698, 11.0], [135.045502, 593.0], [137.024399, 999.0], [143.061096, 12.0], [145.041199, 12.0], [159.055695, 12.0], [161.070999, 68.0], [162.074295, 28.0], [163.0392, 40.0], [179.033005, 512.0], [205.060501, 137.0], [206.063995, 55.0], [207.0289, 181.0], [207.067596, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of URIDINE 5'-DIPHOSPHO-N-ACETYLGLUCOSAMINE (delta mass: 119.9507 Da; putative annotation: N/A; putative formula: C2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "726.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:1974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348364", "EXTRACTSCAN": "26825", "SCANS": "26825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-8697101000-b612be932e5a4dca6a45"}, "peaks": [[55.886501, 62.0], [63.474899, 69.0], [69.769897, 106.0], [74.461998, 61.0], [78.958397, 999.0], [96.969101, 241.0], [111.019302, 104.0], [158.924606, 621.0], [176.935303, 378.0], [181.718399, 63.0], [272.956696, 714.0], [280.080811, 58.0], [282.038696, 832.0], [300.048798, 111.0], [305.018005, 79.0], [323.028687, 66.0], [362.004608, 239.0], [384.98291, 890.0], [402.996094, 265.0], [467.689606, 63.0], [606.074829, 104.0], [619.484192, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 73.0833 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348365", "EXTRACTSCAN": "26826", "SCANS": "26826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r09-9300000000-6fc3183b66ffd7fb75c6"}, "peaks": [[55.020802, 82.0], [57.042801, 21.0], [58.042301, 64.0], [59.0168, 999.0], [60.021801, 375.0], [61.0186, 108.0], [71.016197, 465.0], [72.018898, 188.0], [72.028099, 23.0], [73.031601, 154.0], [74.035599, 155.0], [75.010696, 120.0], [83.014, 126.0], [85.030098, 624.0], [86.032303, 128.0], [87.039597, 77.0], [88.7491, 104.0], [89.023102, 235.0], [90.027603, 79.0], [95.012901, 296.0], [96.017998, 27.0], [101.0243, 389.0], [102.028297, 321.0], [113.027901, 397.0], [114.026703, 118.0], [114.034698, 59.0], [159.028305, 70.0], [160.025299, 105.0], [161.035706, 140.0], [161.046005, 105.0], [162.0522, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 156.0803 Da; putative annotation: N/A; putative formula: C9H8N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348366", "EXTRACTSCAN": "26827", "SCANS": "26827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9602000000-a5e1a33a9b428a646125"}, "peaks": [[54.576599, 23.0], [59.0084, 28.0], [59.014099, 999.0], [69.035202, 24.0], [71.014198, 342.0], [72.993301, 21.0], [73.0298, 779.0], [73.035004, 40.0], [74.247704, 22.0], [83.014099, 102.0], [85.029999, 69.0], [89.024803, 324.0], [96.9608, 26.0], [97.030296, 31.0], [101.024803, 599.0], [101.033096, 39.0], [101.281303, 23.0], [103.040497, 53.0], [113.024803, 147.0], [116.929199, 100.0], [119.035202, 148.0], [128.878601, 51.0], [129.866501, 24.0], [131.035599, 353.0], [143.035599, 32.0], [154.999298, 35.0], [155.071594, 138.0], [157.774506, 22.0], [161.046402, 45.0], [167.998306, 22.0], [173.083298, 26.0], [179.056702, 28.0], [195.161407, 25.0], [198.936493, 21.0], [203.074295, 22.0], [204.893204, 27.0], [210.0923, 23.0], [242.628296, 22.0], [286.897003, 34.0], [298.957306, 36.0], [334.962311, 131.0], [335.098907, 256.0], [335.136414, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 266.1377 Da; putative annotation: N/A; putative formula: C12H18N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27LM_BESC-307-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run156:scan:4728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348367", "EXTRACTSCAN": "26828", "SCANS": "26828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1190000000-10d0446ea4084a9196e6"}, "peaks": [[59.013199, 62.0], [71.013397, 78.0], [85.029198, 52.0], [89.0242, 183.0], [101.024399, 79.0], [107.037697, 10.0], [108.045799, 18.0], [113.024498, 60.0], [119.035103, 96.0], [143.034607, 11.0], [161.044693, 16.0], [179.056396, 45.0], [179.119095, 106.0], [204.113495, 26.0], [205.098495, 30.0], [221.140305, 10.0], [223.1091, 82.0], [265.09259, 999.0], [265.130005, 877.0], [341.108887, 70.0], [607.208679, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 414.1519 Da; putative annotation: Osmanthuside H; putative formula: C19H26O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348368", "EXTRACTSCAN": "26829", "SCANS": "26829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fy9-9700000000-2e2384b91bc2c3196246"}, "peaks": [[59.012501, 712.0], [61.185501, 53.0], [61.986698, 89.0], [71.012299, 714.0], [73.027901, 87.0], [82.552902, 55.0], [83.012604, 71.0], [85.028099, 323.0], [87.007103, 162.0], [88.986504, 130.0], [89.022903, 999.0], [95.012398, 58.0], [96.968102, 97.0], [99.007004, 92.0], [101.022903, 846.0], [102.260101, 78.0], [113.023102, 414.0], [116.9272, 371.0], [119.033699, 435.0], [125.022697, 69.0], [126.289803, 57.0], [135.044098, 100.0], [137.022598, 108.0], [142.207199, 54.0], [143.034195, 139.0], [161.023102, 92.0], [161.0448, 106.0], [179.035004, 62.0], [221.066498, 191.0], [300.299988, 72.0], [334.977692, 68.0], [408.332397, 84.0], [461.581512, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 324.1931 Da; putative annotation: (2E,4E)-12-Hydroxy-13-(hydroxymethyl)-3,5,7-trimethyltetradeca-2,4-dienedioic acid; putative formula: C18H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348369", "EXTRACTSCAN": "26830", "SCANS": "26830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9301030000-58dae1527ec3920e5e93"}, "peaks": [[52.320801, 36.0], [55.917801, 49.0], [59.012501, 638.0], [69.337196, 316.0], [71.012398, 511.0], [73.028099, 136.0], [85.028099, 133.0], [89.022903, 294.0], [96.7771, 79.0], [97.617302, 39.0], [99.007599, 120.0], [101.023003, 366.0], [113.022903, 116.0], [119.033302, 68.0], [131.033707, 60.0], [149.044205, 185.0], [161.044495, 53.0], [179.054504, 53.0], [217.843094, 44.0], [218.713104, 45.0], [245.3918, 43.0], [293.090302, 66.0], [327.519287, 45.0], [347.652496, 50.0], [361.879791, 47.0], [371.205902, 187.0], [503.180908, 37.0], [503.249115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 806.4332 Da; putative annotation: (3?,8?,9?,24E)-3-[(6-O-Acetyl-4-O-pentopyranosylhexopyranosyl)oxy]-12,16-dihydroxy-9,19-cyclolanost-24-en-26-oic acid; putative formula: C43H66O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.479000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348370", "EXTRACTSCAN": "26831", "SCANS": "26831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-6900003204-9fe057946393a4d2a5ca"}, "peaks": [[69.033699, 11.0], [71.012901, 392.0], [72.992203, 10.0], [73.028603, 156.0], [83.013, 62.0], [85.028603, 172.0], [87.007896, 33.0], [89.023598, 379.0], [95.013, 37.0], [97.028702, 41.0], [99.007896, 47.0], [101.023598, 621.0], [103.039299, 59.0], [111.008003, 51.0], [113.023598, 339.0], [115.039299, 42.0], [119.034203, 183.0], [124.0158, 12.0], [125.023697, 63.0], [127.039398, 18.0], [129.0186, 52.0], [131.034302, 44.0], [141.0186, 39.0], [143.034393, 142.0], [145.050201, 16.0], [159.029495, 43.0], [161.045105, 146.0], [163.060806, 43.0], [179.055893, 33.0], [205.071701, 26.0], [247.082596, 29.0], [303.499512, 17.0], [467.301788, 170.0], [611.344971, 146.0], [613.360107, 48.0], [629.355286, 505.0], [757.404114, 41.0], [775.414001, 400.0], [921.472229, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 217.1313 Da; putative annotation: N/A; putative formula: C10H19NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348371", "EXTRACTSCAN": "26832", "SCANS": "26832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-5971000000-d5a664fe1f0a64b52ad3"}, "peaks": [[50.426498, 34.0], [50.680599, 43.0], [51.256302, 33.0], [57.284302, 39.0], [59.013599, 119.0], [69.020103, 37.0], [70.057404, 44.0], [71.013702, 77.0], [72.992798, 41.0], [75.0084, 46.0], [77.704498, 46.0], [85.029404, 254.0], [95.013496, 82.0], [99.008698, 87.0], [103.003197, 43.0], [113.024399, 782.0], [129.018997, 61.0], [130.088104, 48.0], [152.995605, 129.0], [175.025101, 141.0], [193.035599, 366.0], [255.233002, 245.0], [256.236511, 999.0], [324.218994, 70.0], [392.120087, 75.0], [392.208893, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pheophorbide a (delta mass: 46.0056 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:2243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348372", "EXTRACTSCAN": "26833", "SCANS": "26833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5001090000-c99eecb28309916ec5f3"}, "peaks": [[50.458302, 86.0], [61.555698, 79.0], [65.024597, 83.0], [74.572304, 81.0], [79.846397, 87.0], [82.429001, 85.0], [95.691101, 80.0], [97.006897, 84.0], [97.393997, 89.0], [104.121101, 80.0], [279.283813, 88.0], [359.44519, 97.0], [390.93689, 94.0], [515.245605, 999.0], [559.226379, 135.0], [591.260681, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 158.2014 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_13:scan:3120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348373", "EXTRACTSCAN": "26834", "SCANS": "26834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4490040000-313080d1bc90ffea25ef"}, "peaks": [[50.249401, 12.0], [50.994099, 13.0], [51.7677, 11.0], [57.033001, 15.0], [58.8106, 14.0], [59.012299, 92.0], [66.0336, 16.0], [67.2714, 13.0], [69.806297, 21.0], [71.012001, 80.0], [75.007103, 137.0], [85.028, 115.0], [87.007004, 32.0], [95.012001, 50.0], [99.007103, 63.0], [113.022697, 300.0], [117.0177, 23.0], [129.018097, 13.0], [140.851807, 15.0], [173.044098, 147.0], [179.0336, 32.0], [191.054504, 51.0], [193.048996, 19.0], [224.112595, 15.0], [231.049698, 17.0], [249.060303, 246.0], [267.071198, 27.0], [279.231903, 999.0], [353.086395, 56.0], [367.102112, 18.0], [411.571503, 15.0], [413.797913, 16.0], [529.300476, 668.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381051-01_C29H39NO8_2-(4-Hydroxy-6-methoxy-1-oxo-5-{[(2E,6Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid (delta mass: 920.9949 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1449.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8275:scan:581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348374", "EXTRACTSCAN": "26835", "SCANS": "26835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0190000000-363b12697eb599116256"}, "peaks": [[177.007507, 21.0], [178.012207, 15.0], [191.023697, 32.0], [192.030594, 345.0], [193.0345, 22.0], [205.037094, 53.0], [206.047195, 41.0], [207.054794, 40.0], [220.061401, 775.0], [221.033295, 11.0], [221.066193, 50.0], [235.085007, 95.0], [238.075195, 11.0], [239.080704, 44.0], [249.063904, 29.0], [253.023804, 32.0], [264.049011, 14.0], [267.075012, 269.0], [279.074707, 999.0], [280.076691, 94.0], [283.063385, 18.0], [293.054993, 14.0], [294.062103, 10.0], [311.065002, 195.0], [312.067413, 29.0], [324.074799, 25.0], [452.246399, 25.0], [528.261414, 178.0], [529.269714, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 148.0368 Da; putative annotation: N/A; putative formula: C5H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348375", "EXTRACTSCAN": "26836", "SCANS": "26836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-1900000000-826e46e537dfc5d00210"}, "peaks": [[59.012402, 30.0], [71.012299, 17.0], [72.991699, 226.0], [75.007401, 28.0], [85.028099, 23.0], [101.023003, 12.0], [109.028099, 16.0], [123.0439, 52.0], [129.018005, 36.0], [133.028397, 50.0], [135.0439, 322.0], [147.028595, 60.0], [161.0233, 999.0], [162.026901, 15.0], [165.039597, 45.0], [179.033997, 350.0], [197.044693, 517.0], [219.030106, 18.0], [341.066101, 41.0], [345.081909, 87.0], [359.075592, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 818.5191 Da; putative annotation: N/A; putative formula: C57H71O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "997.575000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:13692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348376", "EXTRACTSCAN": "26837", "SCANS": "26837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-5490000000-7cbeb1bfc29a2af4868e"}, "peaks": [[52.410599, 43.0], [55.223099, 46.0], [56.344898, 45.0], [58.1931, 41.0], [59.013199, 191.0], [59.569302, 46.0], [62.372002, 53.0], [71.013199, 267.0], [73.029099, 65.0], [74.303001, 53.0], [77.419701, 47.0], [89.024002, 320.0], [91.175499, 49.0], [91.913902, 114.0], [101.024101, 260.0], [113.024399, 138.0], [116.632896, 59.0], [119.034897, 73.0], [125.024498, 100.0], [125.8946, 49.0], [165.2565, 58.0], [171.102493, 122.0], [179.057205, 61.0], [180.555695, 54.0], [183.138794, 134.0], [201.342697, 52.0], [243.048096, 68.0], [255.147507, 61.0], [262.1138, 65.0], [275.202087, 160.0], [277.21701, 583.0], [278.2211, 84.0], [284.925812, 60.0], [293.212097, 999.0], [294.216003, 176.0], [353.890198, 71.0], [362.920105, 72.0], [410.845612, 63.0], [420.808014, 68.0], [472.752289, 64.0], [530.242126, 67.0], [615.842712, 61.0], [768.04718, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 164.1568 Da; putative annotation: N/A; putative formula: C12H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:2116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348377", "EXTRACTSCAN": "26838", "SCANS": "26838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-6933000000-7670afc0ffd3e75a1904"}, "peaks": [[57.033798, 122.0], [59.013199, 999.0], [71.0131, 560.0], [72.992401, 106.0], [73.029099, 129.0], [83.050003, 59.0], [85.028801, 163.0], [89.0242, 724.0], [92.995697, 57.0], [97.065598, 94.0], [99.0812, 102.0], [101.024498, 254.0], [113.024803, 188.0], [113.097504, 54.0], [115.076202, 100.0], [123.080704, 61.0], [125.097099, 880.0], [127.113197, 58.0], [129.092194, 62.0], [137.098007, 240.0], [139.113098, 54.0], [141.091705, 363.0], [153.091507, 169.0], [155.1073, 368.0], [157.0867, 153.0], [161.046295, 53.0], [165.093002, 55.0], [171.103104, 263.0], [179.055405, 183.0], [181.072098, 100.0], [183.102493, 208.0], [185.118393, 61.0], [187.098297, 304.0], [195.101593, 93.0], [199.098801, 111.0], [201.112305, 414.0], [209.118698, 117.0], [213.1129, 557.0], [214.993805, 124.0], [215.128204, 166.0], [225.115295, 53.0], [262.995392, 155.0], [283.002014, 122.0], [289.179596, 56.0], [302.986115, 106.0], [307.191101, 371.0], [325.203094, 92.0], [343.120911, 240.0], [343.212311, 634.0], [343.248505, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Stearoyl-2-hydroxy-sn-glycero-3-phosphate (delta mass: 2.0031 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Sept_m19:scan:1486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348378", "EXTRACTSCAN": "26839", "SCANS": "26839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-6900100000-974028e9ed4662ca33f4"}, "peaks": [[78.954803, 882.0], [79.953102, 12.0], [80.959396, 13.0], [96.968597, 55.0], [110.984299, 19.0], [140.011002, 29.0], [142.997498, 10.0], [150.979294, 14.0], [152.994995, 999.0], [153.998505, 76.0], [154.998596, 44.0], [171.005798, 27.0], [173.008499, 26.0], [196.037598, 16.0], [240.241104, 14.0], [283.264008, 15.0], [437.26889, 100.0], [438.266602, 76.0], [439.269287, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381073-01_C23H32O9_D-Glucitol, 1,5-anhydro-1-C-[2,6-dihydroxy-3-(methoxycarbonyl)-4-[(3Z,5Z)-3,5-nonadien-1-yl]phenyl]-, (1S)- (delta mass: 426.1255 Da; putative annotation: N/A; putative formula: C30H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "877.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E2_GE2_01_3220:scan:378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348379", "EXTRACTSCAN": "26840", "SCANS": "26840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0492800000-5506cd051ed7f883701a"}, "peaks": [[81.198097, 16.0], [104.025497, 25.0], [122.032204, 29.0], [125.023804, 22.0], [133.025101, 21.0], [137.245804, 11.0], [149.022293, 15.0], [161.020996, 84.0], [161.062195, 24.0], [161.0952, 34.0], [162.033997, 148.0], [162.076508, 13.0], [172.289001, 17.0], [177.013107, 24.0], [183.080597, 18.0], [184.094498, 31.0], [189.057602, 27.0], [190.019501, 36.0], [191.029099, 34.0], [203.254593, 25.0], [211.078293, 27.0], [217.055603, 27.0], [227.143204, 76.0], [243.143906, 15.0], [253.158401, 22.0], [255.136093, 34.0], [271.130005, 44.0], [285.154205, 31.0], [299.13031, 999.0], [299.183197, 30.0], [300.129486, 48.0], [311.140991, 22.0], [317.13681, 90.0], [329.129913, 51.0], [331.156708, 142.0], [332.151001, 18.0], [359.150604, 26.0], [361.013, 20.0], [361.153992, 25.0], [401.166504, 53.0], [418.778412, 19.0], [419.102112, 17.0], [419.1698, 930.0], [419.242798, 16.0], [420.178589, 15.0], [435.073486, 16.0], [451.192505, 117.0], [452.203491, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 247.0693 Da; putative annotation: N/A; putative formula: C9H13NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-4-422_IR02_047:scan:5156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348380", "EXTRACTSCAN": "26841", "SCANS": "26841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3201090000-f9f8f757293f56543b28"}, "peaks": [[59.013599, 47.0], [71.013702, 77.0], [82.9543, 57.0], [84.009003, 105.0], [89.024399, 162.0], [101.024902, 59.0], [113.025101, 48.0], [119.0355, 56.0], [126.133499, 17.0], [131.035294, 18.0], [143.035995, 22.0], [154.001205, 19.0], [161.045807, 17.0], [179.057602, 29.0], [196.860001, 20.0], [215.178802, 16.0], [266.099701, 18.0], [319.513885, 18.0], [341.109314, 162.0], [380.866913, 24.0], [461.819092, 18.0], [503.162201, 999.0], [588.181213, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 294.2201 Da; putative annotation: N/A; putative formula: C18H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:10919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348381", "EXTRACTSCAN": "26842", "SCANS": "26842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9210700000-d662dd25c5a35566de20"}, "peaks": [[54.5574, 28.0], [59.013901, 432.0], [60.4259, 32.0], [69.536903, 56.0], [69.541, 147.0], [71.013901, 236.0], [85.029503, 60.0], [89.024399, 204.0], [101.0243, 145.0], [113.024498, 82.0], [119.035103, 99.0], [275.201904, 63.0], [293.211792, 76.0], [309.208008, 38.0], [311.22229, 66.0], [473.275909, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 310.2149 Da; putative annotation: N/A; putative formula: C18H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:8566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348382", "EXTRACTSCAN": "26843", "SCANS": "26843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9401700000-0edd755d670e74728299"}, "peaks": [[54.366001, 34.0], [56.250801, 23.0], [56.295101, 23.0], [59.011398, 23.0], [59.013901, 306.0], [61.988098, 47.0], [63.565701, 25.0], [63.6894, 26.0], [68.820099, 260.0], [71.013702, 136.0], [71.269798, 23.0], [73.029297, 25.0], [75.430298, 24.0], [78.650101, 24.0], [85.029297, 67.0], [89.024399, 91.0], [101.0243, 75.0], [103.921204, 25.0], [104.482201, 27.0], [113.024696, 45.0], [119.035202, 51.0], [137.097198, 36.0], [147.081207, 28.0], [150.124496, 26.0], [155.107697, 34.0], [157.718002, 24.0], [163.247101, 26.0], [169.555099, 24.0], [170.859497, 23.0], [171.102707, 159.0], [201.113403, 38.0], [211.133606, 35.0], [309.207306, 36.0], [327.218109, 187.0], [489.212708, 23.0], [489.270996, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR307335 Geniposide (delta mass: 434.1676 Da; putative annotation: N/A; putative formula: C26H22N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8413:scan:237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348383", "EXTRACTSCAN": "26844", "SCANS": "26844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0490200000-fcc89fd408c247503f86"}, "peaks": [[101.023499, 183.0], [123.043297, 266.0], [124.042999, 12.0], [147.044098, 20.0], [178.996094, 12.0], [195.0625, 14.0], [207.062103, 55.0], [225.074905, 999.0], [226.073502, 24.0], [347.055695, 13.0], [387.132812, 75.0], [431.099091, 28.0], [433.132507, 238.0], [434.133514, 14.0], [574.138123, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 151.9188 Da; putative annotation: N/A; putative formula: CN2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.944000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348384", "EXTRACTSCAN": "26845", "SCANS": "26845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6911000000-e7d19e8e0759edbf2806"}, "peaks": [[57.034401, 38.0], [59.013599, 214.0], [71.013901, 78.0], [72.993301, 34.0], [73.029404, 31.0], [74.024696, 22.0], [75.008698, 122.0], [79.957397, 25.0], [85.029503, 468.0], [86.0327, 54.0], [87.008499, 31.0], [89.0242, 34.0], [95.014, 171.0], [96.017097, 20.0], [96.960197, 112.0], [99.008904, 175.0], [100.0121, 15.0], [103.0037, 83.0], [104.035301, 28.0], [106.066002, 22.0], [110.940903, 16.0], [112.938301, 276.0], [113.024597, 999.0], [113.941498, 29.0], [114.027702, 150.0], [114.935097, 109.0], [115.003899, 47.0], [117.019302, 83.0], [127.0513, 20.0], [129.019394, 52.0], [151.040298, 245.0], [152.043594, 16.0], [157.013794, 31.0], [175.025208, 119.0], [176.028595, 23.0], [186.092194, 15.0], [211.442795, 40.0], [211.455994, 29.0], [223.108704, 40.0], [246.0737, 17.0], [254.151306, 29.0], [265.180695, 40.0], [266.152313, 20.0], [284.164886, 16.0], [288.968994, 27.0], [298.142395, 60.0], [326.186707, 134.0], [327.102295, 150.0], [327.127686, 50.0], [327.216705, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00206 PE 40:6 (delta mass: 162.0584 Da; putative annotation: N/A; putative formula: C12H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "952.598000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_2_NEG_C18:scan:12004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348385", "EXTRACTSCAN": "26846", "SCANS": "26846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-2496100000-6955e98f9dfe7f3b808b"}, "peaks": [[53.845001, 18.0], [56.626099, 15.0], [59.013699, 42.0], [61.889, 17.0], [78.958801, 152.0], [96.969299, 18.0], [100.128998, 18.0], [122.001297, 40.0], [139.202103, 16.0], [140.011703, 113.0], [152.995895, 156.0], [178.281006, 49.0], [196.038605, 91.0], [229.1978, 57.0], [283.234985, 25.0], [283.265106, 999.0], [327.2341, 764.0], [373.8255, 19.0], [416.918793, 19.0], [419.260498, 64.0], [462.299103, 25.0], [480.309387, 73.0], [587.978577, 20.0], [790.54248, 99.0], [891.953491, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 429.2474 Da; putative annotation: N/A; putative formula: C20H35N3O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348386", "EXTRACTSCAN": "26847", "SCANS": "26847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9600070000-34cc0535fe4acb310148"}, "peaks": [[51.1665, 47.0], [59.014099, 479.0], [70.019699, 43.0], [71.014, 258.0], [77.198799, 47.0], [89.024696, 346.0], [101.024902, 287.0], [113.025398, 165.0], [119.035797, 284.0], [164.539505, 48.0], [179.057205, 65.0], [447.099213, 64.0], [562.297424, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 384.1237 Da; putative annotation: N/A; putative formula: C23H12N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348387", "EXTRACTSCAN": "26848", "SCANS": "26848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-6031209000-47f361bb20dfcc021d86"}, "peaks": [[78.959396, 93.0], [79.9562, 15.0], [89.026703, 11.0], [96.9646, 582.0], [101.024101, 12.0], [113.022102, 14.0], [161.045197, 49.0], [179.055801, 32.0], [203.053299, 35.0], [221.065094, 104.0], [237.058395, 29.0], [239.065201, 12.0], [240.130096, 15.0], [258.141907, 35.0], [259.022308, 117.0], [259.152008, 32.0], [263.076294, 59.0], [365.104095, 13.0], [383.115204, 106.0], [399.106995, 13.0], [399.116913, 24.0], [407.11499, 14.0], [421.075897, 11.0], [425.127594, 102.0], [467.144012, 98.0], [481.088013, 15.0], [485.149109, 29.0], [527.178101, 10.0], [545.235474, 11.0], [625.115784, 11.0], [625.154907, 13.0], [643.070312, 14.0], [643.148193, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 62.3711 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000786:scan:3140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348388", "EXTRACTSCAN": "26849", "SCANS": "26849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3609000000-96c67a2ae35a2347f16d"}, "peaks": [[59.012402, 168.0], [61.9869, 33.0], [65.886002, 10.0], [71.012299, 53.0], [87.007301, 10.0], [89.022797, 167.0], [90.026299, 29.0], [91.0271, 38.0], [101.022903, 56.0], [103.027199, 13.0], [113.0233, 45.0], [114.026497, 12.0], [115.027199, 10.0], [119.033401, 75.0], [120.036903, 14.0], [121.028503, 38.0], [121.037804, 30.0], [123.043701, 38.0], [131.033401, 14.0], [143.033997, 35.0], [144.037094, 12.0], [145.037994, 11.0], [161.044693, 42.0], [163.048798, 22.0], [179.055603, 192.0], [180.058594, 55.0], [181.059494, 134.0], [279.232086, 35.0], [281.247498, 20.0], [341.108093, 137.0], [342.111115, 109.0], [343.112701, 999.0], [344.115509, 14.0], [403.245392, 20.0], [403.322113, 22.0], [403.356598, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100695 N-Acetylneuraminic acid|NAN|NANA|Neu5Ac|Lactaminic acid|Sialic acid|5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid|Neuraminic acid N-acetate|Aceneuramic Acid|5-Acetylamino-3,5-dideoxy-D-g (delta mass: 331.0898 Da; putative annotation: N/A; putative formula: C13H17NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348389", "EXTRACTSCAN": "26850", "SCANS": "26850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9100000000-d796c4cc1f5f047d103a"}, "peaks": [[59.013599, 55.0], [59.1227, 19.0], [66.326698, 21.0], [71.050201, 28.0], [87.009201, 999.0], [98.061897, 285.0], [100.040901, 41.0], [112.344002, 26.0], [122.433899, 27.0], [146.582199, 27.0], [152.656006, 28.0], [170.047104, 115.0], [201.1138, 28.0], [278.560303, 26.0], [279.475708, 30.0], [290.088501, 29.0], [308.100006, 137.0], [418.096405, 103.0], [560.041687, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 18.0002 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-rf:scan:151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348390", "EXTRACTSCAN": "26851", "SCANS": "26851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066u-8900000000-bf984be965f3d1b033ed"}, "peaks": [[41.000702, 33.0], [49.0047, 16.0], [65.0364, 459.0], [67.016502, 693.0], [74.003098, 20.0], [75.003799, 12.0], [88.016899, 12.0], [89.009903, 89.0], [91.016602, 403.0], [108.700401, 12.0], [109.027397, 999.0], [115.027496, 96.0], [116.010902, 16.0], [117.010597, 12.0], [135.002808, 167.0], [143.020203, 413.0], [153.012894, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PharmaGSID_47263 (delta mass: 67.9878 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:6773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348391", "EXTRACTSCAN": "26852", "SCANS": "26852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2490000000-f58bb171eed136289902"}, "peaks": [[50.384899, 39.0], [52.373402, 46.0], [52.7915, 42.0], [56.2813, 39.0], [65.437302, 42.0], [68.364998, 43.0], [69.732399, 43.0], [76.497597, 44.0], [78.232903, 44.0], [85.139198, 45.0], [93.034401, 126.0], [106.041298, 61.0], [120.020401, 92.0], [131.037796, 342.0], [131.382294, 45.0], [155.2099, 58.0], [175.062897, 44.0], [192.724106, 48.0], [194.041107, 49.0], [199.074799, 55.0], [225.067505, 294.0], [245.156204, 42.0], [253.072998, 999.0], [253.0979, 87.0], [254.080597, 59.0], [255.087296, 73.0], [266.356903, 46.0], [283.121613, 86.0], [347.832886, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNITOL (delta mass: 338.1368 Da; putative annotation: N/A; putative formula: C20H23N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348392", "EXTRACTSCAN": "26853", "SCANS": "26853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-6910000000-e67768b1a41ba843a044"}, "peaks": [[58.004601, 42.0], [59.012501, 999.0], [61.9869, 88.0], [71.012497, 679.0], [72.991501, 72.0], [73.028198, 197.0], [81.033096, 60.0], [83.012497, 60.0], [85.028099, 239.0], [87.007103, 68.0], [89.023003, 580.0], [91.7995, 103.0], [95.012497, 51.0], [97.028, 139.0], [99.007401, 55.0], [101.023102, 644.0], [103.038696, 338.0], [109.028, 78.0], [113.022903, 184.0], [119.0336, 231.0], [121.028099, 152.0], [123.044098, 68.0], [125.022903, 395.0], [131.034393, 42.0], [134.035995, 46.0], [135.043198, 125.0], [137.059692, 169.0], [143.033203, 50.0], [149.023193, 53.0], [160.015396, 47.0], [161.023102, 322.0], [161.044403, 53.0], [162.026596, 135.0], [163.026993, 52.0], [163.039703, 61.0], [163.060699, 91.0], [164.046997, 94.0], [165.090698, 220.0], [175.039093, 110.0], [179.034103, 74.0], [179.070007, 88.0], [181.049698, 373.0], [190.025604, 174.0], [193.050003, 137.0], [195.065399, 89.0], [205.050095, 306.0], [223.060593, 156.0], [235.059998, 68.0], [247.082596, 74.0], [265.071411, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-tert-Butyl-2-(hydroxymethyl)phenol (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_61:scan:3155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348393", "EXTRACTSCAN": "26854", "SCANS": "26854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-a21d6d50233665a06a34"}, "peaks": [[62.731998, 12.0], [85.029297, 11.0], [89.577301, 12.0], [106.042297, 19.0], [133.065506, 31.0], [146.451904, 22.0], [146.462494, 23.0], [146.493393, 18.0], [149.024094, 12.0], [149.0849, 18.0], [149.096893, 260.0], [161.096893, 42.0], [177.091904, 999.0], [179.107605, 120.0], [223.097504, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 302.116 Da; putative annotation: N/A; putative formula: C10H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098462_n:scan:933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348394", "EXTRACTSCAN": "26855", "SCANS": "26855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9301000000-3cdee3015ecba5ffcd3c"}, "peaks": [[53.112499, 48.0], [53.779999, 56.0], [53.869099, 54.0], [54.894699, 56.0], [57.030899, 53.0], [57.0331, 601.0], [59.012402, 999.0], [71.012398, 501.0], [78.089699, 63.0], [78.878601, 57.0], [83.012299, 98.0], [84.048302, 58.0], [85.028099, 81.0], [89.023003, 439.0], [99.0438, 829.0], [101.023102, 438.0], [113.023003, 188.0], [125.023102, 299.0], [139.038803, 57.0], [139.997101, 56.0], [153.448807, 64.0], [161.044098, 84.0], [167.033905, 104.0], [183.029099, 76.0], [257.083008, 130.0], [287.129211, 88.0], [301.072693, 90.0], [331.120605, 226.0], [337.187103, 237.0], [349.129913, 67.0], [437.952301, 75.0], [478.242096, 70.0], [481.173706, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 621.3904 Da; putative annotation: N/A; putative formula: C36H47N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "800.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348395", "EXTRACTSCAN": "26856", "SCANS": "26856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9700000500-1f6f270106acb0be0f43"}, "peaks": [[59.0103, 25.0], [59.012699, 258.0], [61.987202, 270.0], [64.538101, 27.0], [67.819397, 44.0], [67.823303, 111.0], [70.686897, 22.0], [71.012703, 337.0], [73.028397, 51.0], [73.524101, 24.0], [85.028099, 38.0], [89.0233, 505.0], [97.006401, 27.0], [101.023399, 348.0], [103.039001, 45.0], [113.023399, 218.0], [119.034103, 326.0], [129.526794, 23.0], [131.034103, 37.0], [143.034195, 100.0], [161.044907, 114.0], [163.060303, 77.0], [179.056198, 135.0], [192.040695, 21.0], [201.817596, 24.0], [205.072205, 48.0], [538.20282, 27.0], [608.381592, 69.0], [754.439087, 999.0], [800.442627, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 24.0006 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348396", "EXTRACTSCAN": "26857", "SCANS": "26857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9512000000-2f533149abf1118aedaf"}, "peaks": [[59.012798, 900.0], [61.987499, 112.0], [71.012703, 211.0], [73.028397, 302.0], [73.999397, 94.0], [83.012703, 88.0], [85.028503, 143.0], [87.007797, 999.0], [89.0233, 387.0], [89.643799, 84.0], [97.028297, 78.0], [101.0233, 411.0], [113.0233, 314.0], [128.034302, 272.0], [129.0177, 116.0], [131.034393, 101.0], [131.070206, 255.0], [143.034805, 152.0], [155.166306, 85.0], [161.045197, 104.0], [180.066299, 129.0], [221.314804, 173.0], [235.071594, 165.0], [289.645813, 83.0], [317.708008, 88.0], [321.146515, 114.0], [323.102203, 111.0], [365.105713, 641.0], [365.154694, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 428.108 Da; putative annotation: N/A; putative formula: C18H16N6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_H:scan:692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348397", "EXTRACTSCAN": "26858", "SCANS": "26858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6790000000-954d38933aa0b001fc17"}, "peaks": [[57.033699, 31.0], [59.013, 46.0], [71.013199, 66.0], [72.992401, 19.0], [75.008102, 254.0], [83.013199, 24.0], [85.028999, 300.0], [87.0084, 19.0], [95.013496, 59.0], [99.008499, 34.0], [103.003502, 30.0], [113.024399, 444.0], [114.027702, 11.0], [115.0037, 11.0], [116.011497, 15.0], [117.019402, 17.0], [121.029503, 220.0], [129.019394, 28.0], [130.998596, 13.0], [157.014099, 23.0], [162.056107, 11.0], [175.024796, 105.0], [197.006699, 52.0], [242.013199, 20.0], [265.071686, 44.0], [283.082306, 999.0], [284.085693, 58.0], [297.061615, 10.0], [305.064301, 11.0], [365.085693, 11.0], [427.100708, 97.0], [428.107513, 11.0], [481.097198, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 458.1184 Da; putative annotation: N/A; putative formula: C29H19N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_V:scan:783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348398", "EXTRACTSCAN": "26859", "SCANS": "26859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3539000000-f69a5ea146631773d54c"}, "peaks": [[59.012798, 47.0], [59.304699, 30.0], [71.013199, 35.0], [72.9925, 31.0], [85.028999, 146.0], [85.201599, 30.0], [92.505798, 34.0], [95.013496, 40.0], [112.892403, 32.0], [113.024597, 404.0], [150.167206, 40.0], [175.024704, 140.0], [229.258499, 35.0], [253.050903, 358.0], [349.053101, 999.0], [350.054504, 60.0], [358.448212, 35.0], [429.082794, 67.0], [578.244202, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 132.069 Da; putative annotation: N/A; putative formula: C8H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348399", "EXTRACTSCAN": "26860", "SCANS": "26860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-5914000000-8a14bba17d2e2987bacf"}, "peaks": [[54.152302, 15.0], [58.006001, 21.0], [59.010899, 25.0], [59.013901, 318.0], [71.014, 292.0], [72.992996, 27.0], [79.957298, 131.0], [83.013397, 18.0], [85.029503, 52.0], [89.024498, 279.0], [101.024696, 141.0], [102.056099, 25.0], [113.0243, 72.0], [119.0354, 103.0], [119.050301, 255.0], [131.034897, 36.0], [149.045898, 22.0], [152.801605, 18.0], [170.001297, 25.0], [179.050705, 72.0], [182.985001, 34.0], [183.003799, 999.0], [183.023193, 21.0], [184.010605, 28.0], [197.015793, 55.0], [215.991699, 25.0], [225.038406, 18.0], [253.298294, 21.0], [271.636993, 16.0], [274.841888, 97.0], [292.847107, 24.0], [296.944794, 17.0], [311.055786, 59.0], [311.125, 919.0], [311.248596, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 102.0335 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:2230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348400", "EXTRACTSCAN": "26861", "SCANS": "26861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200000000-a517f41c72bb6e71f86f"}, "peaks": [[44.997299, 99.0], [51.0219, 28.0], [55.015202, 99.0], [57.033699, 165.0], [58.132099, 28.0], [58.4272, 28.0], [59.011902, 207.0], [61.987202, 28.0], [67.017998, 33.0], [68.820099, 28.0], [69.030098, 28.0], [71.014, 66.0], [72.989998, 99.0], [75.005203, 28.0], [83.008598, 33.0], [84.019302, 33.0], [85.0271, 999.0], [85.5476, 28.0], [85.7062, 28.0], [89.968201, 28.0], [94.729797, 28.0], [95.010399, 488.0], [97.0597, 28.0], [99.004997, 28.0], [99.3871, 28.0], [101.024597, 66.0], [111.670601, 28.0], [113.021698, 410.0], [114.317802, 28.0], [114.963303, 28.0], [116.897102, 28.0], [120.779198, 28.0], [121.024902, 28.0], [127.034599, 28.0], [135.120499, 28.0], [144.871506, 28.0], [155.000702, 28.0], [161.113693, 28.0], [186.9823, 28.0], [197.158203, 28.0], [222.982193, 33.0], [240.906403, 33.0], [258.919189, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOXYL SULFATE (delta mass: 26.0142 Da; putative annotation: N/A; putative formula: C2H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348401", "EXTRACTSCAN": "26862", "SCANS": "26862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-9700000000-7d078ceb9574d37065c5"}, "peaks": [[58.028599, 52.0], [61.986599, 121.0], [63.9594, 52.0], [65.032799, 60.0], [77.961899, 52.0], [79.713898, 52.0], [79.951202, 999.0], [80.959702, 645.0], [81.069801, 52.0], [81.425697, 52.0], [81.813004, 52.0], [81.952904, 60.0], [83.009697, 52.0], [86.023903, 60.0], [89.990898, 60.0], [94.0009, 60.0], [95.0215, 52.0], [96.029701, 60.0], [96.661499, 52.0], [96.9561, 506.0], [97.960602, 52.0], [98.197197, 52.0], [98.957603, 52.0], [104.988602, 52.0], [108.015503, 52.0], [109.0242, 60.0], [109.934402, 52.0], [124.034302, 60.0], [128.048203, 241.0], [130.059799, 241.0], [134.011398, 60.0], [135.002396, 60.0], [136.036407, 60.0], [137.998993, 60.0], [150.047302, 60.0], [151.995407, 60.0], [153.016006, 121.0], [158.056702, 852.0], [158.967896, 60.0], [166.049698, 121.0], [167.110794, 60.0], [177.026199, 60.0], [178.013, 60.0], [178.970596, 60.0], [182.0616, 60.0], [193.994904, 60.0], [195.022003, 60.0], [208.0, 60.0], [209.010696, 60.0], [238.016205, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 669.3931 Da; putative annotation: N/A; putative formula: C44H51N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.449000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:3043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348402", "EXTRACTSCAN": "26863", "SCANS": "26863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9600000000-61454f086ad9235dd505"}, "peaks": [[59.012501, 524.0], [65.8022, 33.0], [70.047897, 33.0], [71.012398, 582.0], [72.991501, 34.0], [73.011902, 39.0], [73.028, 104.0], [75.0467, 34.0], [83.012497, 57.0], [85.028, 159.0], [87.007202, 131.0], [89.023003, 999.0], [91.796898, 90.0], [91.802803, 95.0], [99.007301, 53.0], [101.023003, 713.0], [113.023102, 372.0], [119.033501, 385.0], [125.023003, 44.0], [131.0336, 63.0], [143.033493, 113.0], [147.253998, 41.0], [161.044907, 93.0], [179.055099, 185.0], [181.990601, 37.0], [221.065994, 167.0], [293.429108, 43.0], [407.940613, 40.0], [408.514709, 47.0], [408.910797, 42.0], [461.769501, 46.0], [630.246521, 40.0], [736.963013, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 476.3655 Da; putative annotation: N/A; putative formula: C33H48O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348403", "EXTRACTSCAN": "26864", "SCANS": "26864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500004000-34020d142d242d64d636"}, "peaks": [[56.146, 38.0], [59.014, 990.0], [65.817703, 39.0], [71.014, 375.0], [76.587997, 38.0], [79.664597, 36.0], [83.014198, 76.0], [85.0299, 81.0], [85.695801, 39.0], [89.024696, 461.0], [92.264503, 38.0], [93.017502, 35.0], [93.312401, 42.0], [96.149399, 42.0], [101.024696, 309.0], [109.0131, 86.0], [112.986, 50.0], [113.024902, 184.0], [119.035599, 177.0], [127.001198, 51.0], [127.166496, 43.0], [131.035294, 48.0], [138.070007, 50.0], [141.017395, 306.0], [155.014694, 54.0], [161.046494, 50.0], [187.041702, 95.0], [220.974106, 43.0], [235.414307, 56.0], [252.943604, 38.0], [277.181702, 83.0], [347.223602, 55.0], [437.256409, 59.0], [655.353394, 50.0], [655.420288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 336.0161 Da; putative annotation: N/A; putative formula: C12H16O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_32_st2a_FR_1h_5ul_ddms2:scan:3192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348404", "EXTRACTSCAN": "26865", "SCANS": "26865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-4930000000-936a9b5e4b8f10612af7"}, "peaks": [[59.012798, 835.0], [60.016102, 71.0], [69.0336, 99.0], [71.012703, 609.0], [72.016098, 71.0], [72.991898, 66.0], [85.028397, 81.0], [89.0233, 524.0], [90.026497, 71.0], [97.028397, 67.0], [101.023399, 248.0], [105.671303, 64.0], [107.535698, 65.0], [113.0233, 243.0], [116.0495, 516.0], [117.052696, 315.0], [118.965202, 385.0], [119.012604, 123.0], [119.033699, 234.0], [128.049393, 79.0], [130.065094, 79.0], [140.303101, 69.0], [142.965302, 66.0], [146.960098, 214.0], [149.023102, 75.0], [158.060196, 123.0], [159.063202, 140.0], [161.044907, 66.0], [175.002594, 239.0], [179.055099, 179.0], [188.070801, 371.0], [188.970795, 999.0], [189.074005, 224.0], [190.026306, 354.0], [200.970795, 227.0], [204.065598, 274.0], [205.049896, 459.0], [205.069, 174.0], [215.906906, 62.0], [216.812302, 196.0], [218.996704, 125.0], [223.060303, 91.0], [223.703796, 62.0], [227.090393, 83.0], [246.992493, 89.0], [247.0802, 111.0], [291.989807, 186.0], [303.458893, 73.0], [307.013092, 325.0], [469.151489, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 722.4255 Da; putative annotation: N/A; putative formula: C40H58N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:12954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348405", "EXTRACTSCAN": "26866", "SCANS": "26866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7920000000-52aaabe784231a74b5cb"}, "peaks": [[59.013, 360.0], [60.450199, 76.0], [70.477699, 102.0], [71.0131, 249.0], [73.8339, 87.0], [74.685699, 92.0], [79.705299, 94.0], [80.345001, 95.0], [82.969597, 95.0], [85.623398, 82.0], [89.023903, 445.0], [89.344398, 101.0], [90.383797, 95.0], [101.0242, 297.0], [104.869698, 100.0], [112.985497, 134.0], [113.024399, 222.0], [136.395493, 112.0], [161.038605, 100.0], [161.527298, 111.0], [165.128601, 178.0], [181.732803, 108.0], [183.138702, 999.0], [211.292892, 100.0], [215.000198, 105.0], [245.199997, 102.0], [249.592407, 105.0], [293.213013, 198.0], [296.857513, 115.0], [341.162109, 108.0], [358.992493, 114.0], [446.681396, 112.0], [459.13559, 131.0], [514.989685, 123.0], [592.123108, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 374.1575 Da; putative annotation: N/A; putative formula: C15H14N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-5-438-4-S_IR02_rerun_234:scan:3689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348406", "EXTRACTSCAN": "26867", "SCANS": "26867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1502009000-545054ee172c76d19ede"}, "peaks": [[59.012299, 13.0], [71.012398, 25.0], [83.012299, 32.0], [85.028099, 19.0], [89.022797, 12.0], [91.871597, 14.0], [95.012299, 22.0], [101.022697, 14.0], [108.020302, 99.0], [109.028099, 37.0], [123.007301, 12.0], [125.023499, 12.0], [151.039093, 11.0], [152.010406, 271.0], [153.018204, 122.0], [217.049698, 13.0], [315.072906, 182.0], [357.083099, 53.0], [397.115692, 14.0], [399.093109, 13.0], [689.230713, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 135.0321 Da; putative annotation: N/A; putative formula: C7H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:3599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348407", "EXTRACTSCAN": "26868", "SCANS": "26868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-d758c507249fc8f11b8f"}, "peaks": [[59.0131, 184.0], [71.0131, 94.0], [81.033798, 15.0], [85.028702, 15.0], [89.023598, 112.0], [101.023598, 74.0], [106.029099, 11.0], [108.020798, 15.0], [108.044601, 28.0], [113.023499, 47.0], [119.034103, 44.0], [123.044197, 16.0], [125.023499, 999.0], [125.034302, 16.0], [125.0401, 22.0], [126.026901, 25.0], [134.023697, 23.0], [152.010498, 13.0], [152.034302, 111.0], [161.044403, 11.0], [173.546204, 22.0], [179.054596, 12.0], [314.087006, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 192.1518 Da; putative annotation: N/A; putative formula: C13H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_3:scan:3903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348408", "EXTRACTSCAN": "26869", "SCANS": "26869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9607000000-cb0c7f108ce3d8d94928"}, "peaks": [[57.033401, 15.0], [59.012699, 97.0], [68.994499, 18.0], [71.012703, 169.0], [72.991997, 131.0], [73.028397, 17.0], [75.007599, 392.0], [75.020302, 11.0], [80.963898, 26.0], [83.012398, 11.0], [85.028297, 233.0], [87.007599, 139.0], [89.023201, 80.0], [95.012703, 20.0], [96.2938, 19.0], [96.300301, 16.0], [99.007698, 26.0], [101.022697, 46.0], [103.002403, 82.0], [112.935997, 13.0], [112.984299, 82.0], [113.0233, 342.0], [115.002296, 24.0], [117.017899, 22.0], [124.006401, 13.0], [129.018204, 29.0], [130.086395, 14.0], [131.033798, 39.0], [133.013, 33.0], [135.030304, 35.0], [153.102402, 15.0], [157.013199, 32.0], [166.0168, 16.0], [175.023499, 37.0], [193.034607, 144.0], [215.992798, 30.0], [216.988602, 18.0], [225.123306, 14.0], [227.139297, 20.0], [238.089401, 27.0], [251.077698, 12.0], [271.129913, 30.0], [302.600006, 16.0], [303.103394, 24.0], [305.116913, 28.0], [367.173401, 12.0], [384.99881, 13.0], [385.015991, 15.0], [385.071991, 60.0], [385.186401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 283.1674 Da; putative annotation: N/A; putative formula: C17H21N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-4:scan:1472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348409", "EXTRACTSCAN": "26870", "SCANS": "26870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3349300000-331ff6d4cab22c986f8a"}, "peaks": [[59.0135, 54.0], [60.1544, 48.0], [72.992996, 84.0], [73.029404, 192.0], [83.013901, 34.0], [88.003799, 58.0], [98.024597, 119.0], [100.003899, 152.0], [100.040298, 84.0], [112.003998, 20.0], [112.985497, 40.0], [117.019203, 54.0], [118.051102, 23.0], [127.9991, 48.0], [144.029999, 220.0], [171.102798, 39.0], [196.098602, 51.0], [229.159195, 62.0], [231.139099, 52.0], [243.138107, 22.0], [245.154907, 37.0], [248.995407, 22.0], [255.005203, 68.0], [257.15451, 36.0], [259.17041, 158.0], [266.985291, 58.0], [272.995697, 45.0], [275.0112, 67.0], [282.134613, 55.0], [285.186096, 53.0], [286.18399, 43.0], [290.140411, 19.0], [292.999786, 33.0], [294.981293, 71.0], [301.143188, 107.0], [303.197388, 46.0], [312.225098, 24.0], [314.986603, 37.0], [328.156311, 22.0], [330.171997, 49.0], [330.207611, 48.0], [347.185303, 75.0], [356.188293, 67.0], [374.196808, 999.0], [375.201813, 170.0], [390.101288, 47.0], [400.213013, 234.0], [401.2164, 77.0], [418.181702, 62.0], [418.230103, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,5-Trichlorophenol (delta mass: 79.957 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.875000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:1590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348410", "EXTRACTSCAN": "26871", "SCANS": "26871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-1930000000-a6dfeefbed4c3b6219c3"}, "peaks": [[58.868698, 33.0], [63.927898, 26.0], [75.442802, 34.0], [79.9561, 213.0], [80.963699, 70.0], [83.127098, 33.0], [105.934402, 38.0], [107.411201, 41.0], [110.962898, 88.0], [114.918602, 31.0], [114.925102, 396.0], [135.054703, 128.0], [148.118301, 45.0], [158.927704, 58.0], [158.940094, 999.0], [161.034195, 105.0], [194.917099, 134.0], [210.912598, 42.0], [231.003693, 87.0], [231.115402, 75.0], [257.014099, 51.0], [274.874908, 567.0], [274.992401, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 32.0261 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_24_exudate-9d_4_IR02_NA_146:scan:1419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348411", "EXTRACTSCAN": "26872", "SCANS": "26872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7900000000-13e5de76dbb04595171d"}, "peaks": [[57.975201, 40.0], [58.995499, 81.0], [64.0187, 36.0], [82.029602, 30.0], [92.598999, 19.0], [98.007004, 999.0], [98.024399, 29.0], [98.990997, 55.0], [108.0093, 242.0], [111.772697, 20.0], [114.001701, 39.0], [125.011803, 158.0], [131.017502, 32.0], [139.492905, 21.0], [140.0354, 417.0], [141.996902, 87.0], [174.022903, 404.0], [174.054993, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 566.3575 Da; putative annotation: N/A; putative formula: C31H46N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:2891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348412", "EXTRACTSCAN": "26873", "SCANS": "26873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-8920004000-12b5556095471e78f5e4"}, "peaks": [[50.2304, 88.0], [51.555302, 77.0], [52.5644, 91.0], [54.0746, 101.0], [57.0331, 113.0], [58.0396, 87.0], [59.012299, 197.0], [71.012299, 138.0], [75.007202, 281.0], [81.290901, 115.0], [85.027802, 449.0], [95.012398, 162.0], [99.007202, 262.0], [113.022903, 999.0], [116.927399, 198.0], [143.128494, 111.0], [160.158905, 101.0], [163.075302, 524.0], [167.745605, 128.0], [175.023697, 149.0], [183.885498, 97.0], [219.423599, 104.0], [238.380096, 103.0], [283.264801, 210.0], [294.303192, 119.0], [575.1521, 126.0], [605.40509, 900.0], [673.387512, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 552.3401 Da; putative annotation: N/A; putative formula: C31H53O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096973_n:scan:2817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348413", "EXTRACTSCAN": "26874", "SCANS": "26874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-8900030000-427d5856f2d34918489c"}, "peaks": [[51.233101, 14.0], [57.033001, 47.0], [58.685299, 15.0], [59.012299, 220.0], [61.619499, 15.0], [64.056602, 16.0], [69.794601, 17.0], [71.012199, 66.0], [72.991699, 24.0], [73.028099, 25.0], [74.023003, 45.0], [75.007301, 286.0], [80.2285, 18.0], [85.028, 481.0], [87.007202, 84.0], [89.023003, 39.0], [95.012199, 145.0], [95.488403, 20.0], [96.862099, 20.0], [99.007401, 200.0], [101.022697, 26.0], [103.001999, 69.0], [111.008003, 19.0], [112.983902, 53.0], [113.023003, 999.0], [115.002098, 51.0], [117.017799, 104.0], [129.017807, 70.0], [149.059494, 369.0], [149.070908, 27.0], [157.012802, 41.0], [175.023697, 183.0], [204.390106, 18.0], [283.265991, 28.0], [400.33429, 79.0], [415.358704, 114.0], [591.390198, 833.0], [659.376526, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_A1:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348414", "EXTRACTSCAN": "26875", "SCANS": "26875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9400000000-d4aae00fb6b8ea532825"}, "peaks": [[56.997299, 12.0], [59.6348, 12.0], [64.043098, 13.0], [70.910301, 25.0], [71.050301, 28.0], [78.959099, 75.0], [80.965599, 12.0], [83.0131, 12.0], [87.008797, 999.0], [96.969902, 20.0], [98.061203, 599.0], [100.040199, 23.0], [106.096199, 13.0], [109.441902, 13.0], [124.051697, 30.0], [126.056297, 33.0], [130.087708, 14.0], [133.015594, 25.0], [148.901505, 14.0], [150.042404, 101.0], [162.239395, 15.0], [170.046097, 633.0], [188.572495, 13.0], [282.084808, 68.0], [290.088715, 60.0], [350.108185, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 210.0746 Da; putative annotation: N/A; putative formula: C10H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348415", "EXTRACTSCAN": "26876", "SCANS": "26876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9500000000-8f1725c9d4be7d11647a"}, "peaks": [[55.018002, 13.0], [57.033798, 38.0], [59.013, 304.0], [62.5373, 12.0], [71.013199, 122.0], [72.9925, 173.0], [74.023903, 16.0], [75.008102, 999.0], [76.011703, 14.0], [76.280998, 10.0], [78.958504, 218.0], [79.956703, 26.0], [82.833, 12.0], [83.013199, 10.0], [85.0289, 63.0], [87.0084, 128.0], [88.039902, 16.0], [89.024002, 45.0], [92.081902, 19.0], [95.628403, 10.0], [96.959801, 66.0], [96.969299, 78.0], [99.008499, 56.0], [103.003502, 21.0], [109.040398, 18.0], [111.920998, 10.0], [129.019501, 91.0], [135.029907, 233.0], [155.046097, 14.0], [165.040298, 74.0], [177.0401, 15.0], [179.056595, 43.0], [193.034607, 15.0], [195.050903, 792.0], [196.054306, 71.0], [196.070694, 13.0], [223.666306, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 193.9965 Da; putative annotation: N/A; putative formula: C7H2N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:2352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348416", "EXTRACTSCAN": "26877", "SCANS": "26877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-e1471c8d0bea3d24d65f"}, "peaks": [[67.601501, 19.0], [76.351997, 23.0], [78.959099, 999.0], [80.482498, 23.0], [91.868599, 41.0], [95.655701, 21.0], [96.969704, 100.0], [104.363503, 22.0], [107.036201, 22.0], [120.858398, 24.0], [134.047501, 39.0], [166.462006, 24.0], [166.678207, 22.0], [346.055603, 54.0], [488.401489, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 118.048 Da; putative annotation: N/A; putative formula: C2H6N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:7478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348417", "EXTRACTSCAN": "26878", "SCANS": "26878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-1982000000-8a45e0d19ce9b5a66c16"}, "peaks": [[91.042603, 111.0], [92.052101, 48.0], [93.035301, 152.0], [117.033798, 144.0], [137.024704, 39.0], [148.037292, 40.0], [149.044495, 20.0], [169.065308, 173.0], [183.040405, 202.0], [184.046295, 214.0], [184.066299, 23.0], [185.055206, 450.0], [185.066696, 247.0], [195.039993, 23.0], [199.151398, 70.0], [211.035004, 72.0], [213.055893, 999.0], [217.083099, 73.0], [227.081497, 75.0], [228.116302, 75.0], [287.099609, 28.0], [287.131897, 112.0], [287.173798, 28.0], [295.131104, 86.0], [331.058594, 121.0], [331.125397, 60.0], [331.165192, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 252.0443 Da; putative annotation: N/A; putative formula: C8H10N6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348418", "EXTRACTSCAN": "26879", "SCANS": "26879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5593000000-52e5b5d2fef408541ede"}, "peaks": [[50.736599, 39.0], [59.014301, 266.0], [71.014, 217.0], [73.029297, 50.0], [89.025101, 187.0], [101.025002, 168.0], [113.025803, 119.0], [119.033798, 47.0], [151.004303, 292.0], [161.044495, 61.0], [255.051804, 39.0], [271.062286, 999.0], [271.178802, 40.0], [285.066895, 47.0], [286.921387, 42.0], [312.055786, 75.0], [313.065308, 188.0], [316.817505, 38.0], [358.627411, 47.0], [387.096008, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 194.0785 Da; putative annotation: Perseitol; putative formula: C7H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run217:scan:4253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348419", "EXTRACTSCAN": "26880", "SCANS": "26880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c29-9713000000-17079495045019af250e"}, "peaks": [[52.1549, 75.0], [55.965199, 82.0], [59.013199, 999.0], [71.013397, 280.0], [72.992699, 128.0], [73.655502, 79.0], [76.278198, 77.0], [85.0289, 106.0], [89.0243, 239.0], [113.024902, 94.0], [121.029503, 243.0], [127.001099, 498.0], [136.748703, 86.0], [141.016998, 387.0], [163.039902, 128.0], [179.056396, 197.0], [181.050598, 114.0], [209.100494, 104.0], [213.124802, 106.0], [265.524292, 93.0], [313.115997, 760.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 164.0039 Da; putative annotation: 4-Chlorocinnamic acid; putative formula: C9H5ClO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:12468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348420", "EXTRACTSCAN": "26881", "SCANS": "26881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0297000000-4a1d3f297bc4e2e5c2e4"}, "peaks": [[79.957603, 86.0], [80.965401, 65.0], [111.000999, 36.0], [127.985199, 74.0], [141.983307, 22.0], [143.980194, 121.0], [151.991302, 32.0], [162.082397, 17.0], [168.091705, 11.0], [188.097504, 12.0], [191.947098, 190.0], [192.045898, 26.0], [208.104401, 13.0], [228.000397, 64.0], [228.022797, 174.0], [246.033493, 50.0], [249.150497, 36.0], [250.153793, 272.0], [261.865692, 14.0], [263.941589, 12.0], [263.999695, 999.0], [264.0271, 220.0], [264.170013, 17.0], [307.859497, 44.0], [307.929993, 32.0], [307.955811, 59.0], [307.98999, 389.0], [308.01889, 266.0], [308.068115, 410.0], [308.098389, 12.0], [308.159485, 238.0], [308.193909, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 603.3797 Da; putative annotation: N/A; putative formula: C36H45N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.436000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348421", "EXTRACTSCAN": "26882", "SCANS": "26882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7910000600-361a3405d793576b6b1b"}, "peaks": [[57.616199, 21.0], [58.004601, 26.0], [59.0126, 260.0], [63.541199, 17.0], [71.012703, 247.0], [72.991898, 36.0], [73.028397, 41.0], [85.028297, 31.0], [87.007797, 21.0], [87.862801, 18.0], [89.0233, 458.0], [97.8937, 18.0], [101.023399, 335.0], [103.038902, 65.0], [113.023499, 167.0], [119.033997, 255.0], [121.726303, 18.0], [124.522003, 18.0], [127.5616, 25.0], [131.033997, 72.0], [132.475693, 19.0], [143.034393, 100.0], [145.050003, 35.0], [161.044601, 68.0], [163.060898, 116.0], [167.850601, 20.0], [179.055496, 56.0], [185.006302, 17.0], [205.071701, 127.0], [247.082108, 26.0], [276.784485, 23.0], [311.237915, 21.0], [736.429382, 999.0], [782.441223, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 110.1094 Da; putative annotation: N/A; putative formula: C8H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:6286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348422", "EXTRACTSCAN": "26883", "SCANS": "26883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7c-9310000000-26c73439d11ff30d335e"}, "peaks": [[50.837399, 162.0], [53.304001, 145.0], [57.572201, 139.0], [59.013302, 409.0], [59.330799, 152.0], [60.791199, 147.0], [63.5564, 133.0], [64.770103, 163.0], [65.151604, 156.0], [71.013397, 381.0], [74.540901, 181.0], [75.585098, 176.0], [77.471497, 166.0], [88.416801, 175.0], [89.0242, 999.0], [91.914597, 653.0], [94.948997, 206.0], [101.024399, 397.0], [112.222198, 182.0], [114.244797, 157.0], [119.035103, 275.0], [127.107697, 179.0], [133.869598, 192.0], [139.078201, 169.0], [163.649506, 200.0], [201.474899, 209.0], [248.6745, 197.0], [270.538696, 168.0], [311.218292, 173.0], [321.16629, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 103.9526 Da; putative annotation: N/A; putative formula: CN2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.984000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T2-2-E117_IR002_099:scan:1713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348423", "EXTRACTSCAN": "26884", "SCANS": "26884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4590000000-ceb3e5afb9b51249a2df"}, "peaks": [[56.1954, 107.0], [59.012199, 132.0], [60.345001, 134.0], [72.164101, 146.0], [108.583, 145.0], [116.296204, 142.0], [128.004898, 136.0], [178.021896, 152.0], [237.993607, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 533.9667 Da; putative annotation: N/A; putative formula: C13H17N2O13P3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:29216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348424", "EXTRACTSCAN": "26885", "SCANS": "26885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5910010000-59f4b56b20e7ea3a3c04"}, "peaks": [[51.066299, 19.0], [59.0121, 46.0], [59.014, 880.0], [71.014099, 360.0], [71.016403, 26.0], [73.0299, 24.0], [83.014198, 24.0], [85.0299, 66.0], [89.024696, 438.0], [100.933899, 999.0], [101.024696, 346.0], [101.028503, 30.0], [113.025101, 109.0], [115.921204, 27.0], [116.9729, 43.0], [119.0354, 213.0], [127.001701, 30.0], [130.944595, 625.0], [131.0354, 31.0], [140.482498, 19.0], [141.010406, 26.0], [141.017395, 519.0], [143.011795, 19.0], [143.0354, 36.0], [149.046402, 20.0], [160.662003, 20.0], [161.045898, 23.0], [172.289001, 19.0], [179.057007, 73.0], [181.011002, 20.0], [181.720001, 20.0], [185.329193, 19.0], [189.554901, 20.0], [223.020599, 47.0], [223.208206, 34.0], [241.217697, 43.0], [253.218094, 41.0], [255.233902, 34.0], [266.249603, 92.0], [269.24939, 32.0], [280.264893, 29.0], [282.245789, 20.0], [294.281494, 34.0], [305.024689, 78.0], [344.108185, 22.0], [387.027405, 47.0], [504.518494, 45.0], [520.513977, 26.0], [552.538208, 337.0], [623.334229, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 770.681 Da; putative annotation: N/A; putative formula: C51H86N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.742000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:25466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348425", "EXTRACTSCAN": "26886", "SCANS": "26886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000001-0a3e13cd5a1063545d51"}, "peaks": [[54.573002, 35.0], [54.743, 37.0], [59.014, 999.0], [71.014, 303.0], [73.029701, 53.0], [74.536201, 33.0], [75.759102, 32.0], [81.792099, 33.0], [85.029999, 74.0], [89.024696, 313.0], [101.024803, 138.0], [103.040398, 89.0], [108.573898, 35.0], [112.985901, 57.0], [122.821899, 36.0], [127.001701, 164.0], [141.017395, 349.0], [142.020401, 47.0], [145.050903, 55.0], [158.591095, 35.0], [163.062103, 42.0], [175.281006, 35.0], [215.206802, 34.0], [243.124298, 34.0], [284.586212, 38.0], [291.008698, 40.0], [305.023987, 79.0], [345.018311, 67.0], [373.011902, 60.0], [523.702087, 39.0], [769.672974, 74.0], [933.738525, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 511.4997 Da; putative annotation: N/A; putative formula: C33H61N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.524000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:5718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348426", "EXTRACTSCAN": "26887", "SCANS": "26887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9320000000-d0620d3ac80023428189"}, "peaks": [[52.825401, 70.0], [53.702801, 75.0], [55.359402, 55.0], [57.0336, 140.0], [58.059601, 60.0], [59.012798, 325.0], [59.730801, 57.0], [60.3512, 64.0], [60.366699, 59.0], [62.807598, 61.0], [64.940697, 54.0], [65.380203, 59.0], [71.012802, 679.0], [72.992203, 132.0], [75.007797, 666.0], [78.917999, 77.0], [80.964203, 83.0], [85.028503, 695.0], [87.007896, 183.0], [91.938499, 62.0], [92.926804, 75.0], [94.946602, 61.0], [95.012802, 120.0], [97.278503, 63.0], [99.008003, 161.0], [103.0755, 72.0], [103.985802, 59.0], [112.984901, 195.0], [113.023499, 705.0], [116.927399, 103.0], [129.167496, 56.0], [137.247696, 59.0], [157.013794, 59.0], [164.541504, 60.0], [175.024399, 82.0], [227.201706, 999.0], [228.205093, 121.0], [285.892914, 59.0], [291.531799, 66.0], [303.507996, 105.0], [381.684601, 63.0], [399.022186, 66.0], [443.240387, 69.0], [458.314392, 258.0], [680.796997, 61.0], [686.523926, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 17.0028 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.965000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MOCK_24HRS_E_LIPID_067_NEG_24Mar16_Legolas_Mclass:scan:7943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348427", "EXTRACTSCAN": "26888", "SCANS": "26888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0960000000-6c764aadd63d060b5a39"}, "peaks": [[71.128304, 70.0], [87.110001, 129.0], [101.067001, 73.0], [115.228996, 140.0], [129.091599, 234.0], [139.247101, 182.0], [163.037292, 59.0], [170.205994, 104.0], [174.210999, 121.0], [183.184799, 347.0], [184.013397, 152.0], [185.291702, 158.0], [187.136795, 46.0], [199.9711, 248.0], [200.993607, 999.0], [202.175003, 59.0], [209.022507, 133.0], [226.292404, 131.0], [227.350906, 51.0], [227.968994, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 744.169 Da; putative annotation: N/A; putative formula: C38H32O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_16:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348428", "EXTRACTSCAN": "26889", "SCANS": "26889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-3590000000-e70861177455626026f7"}, "peaks": [[57.0331, 16.0], [59.012402, 75.0], [71.012398, 59.0], [72.991798, 11.0], [75.007202, 44.0], [85.028, 225.0], [87.0075, 22.0], [89.023003, 16.0], [91.8657, 17.0], [95.012497, 67.0], [99.007401, 67.0], [103.002502, 40.0], [113.023102, 626.0], [115.002296, 16.0], [117.017998, 30.0], [129.017899, 21.0], [175.024002, 190.0], [268.037506, 566.0], [283.061096, 999.0], [459.093903, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 114.0385 Da; putative annotation: N/A; putative formula: C3H6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B8_Apple_Apple1:scan:1065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348429", "EXTRACTSCAN": "26890", "SCANS": "26890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05cr-6900140000-f23cd6c6387334e73da9"}, "peaks": [[51.004501, 66.0], [54.4627, 60.0], [58.243599, 60.0], [59.0131, 560.0], [71.013397, 373.0], [72.992897, 159.0], [73.028999, 109.0], [75.008202, 82.0], [75.972504, 66.0], [85.029404, 150.0], [87.008904, 65.0], [89.024002, 129.0], [97.029198, 89.0], [101.024101, 179.0], [101.372704, 87.0], [112.985603, 94.0], [113.024399, 98.0], [119.035797, 91.0], [125.024002, 143.0], [138.032898, 145.0], [141.091599, 104.0], [153.055496, 303.0], [165.020401, 81.0], [165.056503, 95.0], [167.035294, 127.0], [175.096802, 712.0], [195.065094, 456.0], [233.083099, 123.0], [305.588501, 86.0], [373.135193, 88.0], [389.160095, 97.0], [410.884613, 82.0], [419.176788, 131.0], [485.443604, 89.0], [500.559296, 82.0], [574.649414, 80.0], [580.36261, 83.0], [581.223572, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 31.0145 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_6_G:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348430", "EXTRACTSCAN": "26891", "SCANS": "26891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9500000000-0500a082342426e68cf6"}, "peaks": [[55.017399, 13.0], [57.0331, 19.0], [59.012402, 614.0], [71.012398, 841.0], [72.9916, 17.0], [73.028, 244.0], [83.012398, 51.0], [85.028, 194.0], [87.007301, 29.0], [89.022903, 698.0], [91.038597, 16.0], [97.028, 56.0], [101.023003, 999.0], [103.038597, 15.0], [113.023003, 123.0], [115.038696, 47.0], [119.0336, 118.0], [121.049202, 13.0], [131.033707, 72.0], [137.034393, 18.0], [143.033798, 17.0], [149.044403, 32.0], [161.044403, 17.0], [163.060196, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 662.4588 Da; putative annotation: N/A; putative formula: C32H58N10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.484000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12b-B-CC:scan:8128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348431", "EXTRACTSCAN": "26892", "SCANS": "26892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9710000020-7db4cd765af1b6958307"}, "peaks": [[59.199001, 88.0], [62.853001, 86.0], [63.076401, 82.0], [63.766998, 95.0], [64.804604, 88.0], [71.012398, 138.0], [72.991402, 216.0], [75.007401, 114.0], [75.751099, 81.0], [80.963799, 461.0], [85.027901, 320.0], [92.110802, 217.0], [95.012299, 135.0], [103.002197, 137.0], [113.023003, 999.0], [148.989395, 121.0], [164.984497, 125.0], [172.738098, 91.0], [175.023804, 183.0], [193.034302, 161.0], [223.757401, 96.0], [225.007401, 239.0], [376.457886, 95.0], [499.804199, 114.0], [837.486084, 494.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 104.0685 Da; putative annotation: N/A; putative formula: C2H8N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_Blank_L_042_NEG_14Oct16_Lola-WCSH8005:scan:700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348432", "EXTRACTSCAN": "26893", "SCANS": "26893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1590000000-682a6086c9229a568ebf"}, "peaks": [[87.213501, 27.0], [89.144997, 23.0], [95.292999, 14.0], [97.088699, 97.0], [99.187103, 46.0], [101.1073, 52.0], [111.104698, 28.0], [113.1558, 13.0], [115.066101, 41.0], [116.146202, 34.0], [119.243301, 14.0], [129.154404, 114.0], [133.094498, 35.0], [137.204498, 49.0], [139.277496, 38.0], [141.119705, 33.0], [143.244095, 29.0], [145.013504, 19.0], [153.152298, 23.0], [155.281693, 16.0], [157.132904, 86.0], [159.128296, 93.0], [169.0746, 39.0], [171.124207, 22.0], [175.165802, 29.0], [183.126602, 18.0], [185.064804, 145.0], [187.173904, 29.0], [199.196793, 21.0], [201.280502, 101.0], [207.186798, 22.0], [215.209198, 128.0], [227.207199, 73.0], [228.153503, 13.0], [229.211899, 147.0], [231.1819, 56.0], [245.227295, 90.0], [247.3638, 11.0], [259.160004, 50.0], [271.142792, 999.0], [272.232605, 21.0], [288.354309, 62.0], [289.23111, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 84.057 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E1_NEG:scan:1504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348433", "EXTRACTSCAN": "26894", "SCANS": "26894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9170000000-8fa306e3cc72d04923ba"}, "peaks": [[56.784, 76.0], [59.012501, 118.0], [64.078598, 63.0], [64.498901, 65.0], [71.012497, 165.0], [72.991798, 123.0], [73.028099, 112.0], [75.007401, 923.0], [77.145302, 66.0], [78.989799, 75.0], [79.540398, 87.0], [83.048897, 92.0], [87.007202, 94.0], [88.038803, 98.0], [96.778603, 70.0], [97.595802, 74.0], [99.007202, 93.0], [113.059097, 84.0], [120.994797, 107.0], [162.780106, 85.0], [190.552795, 75.0], [203.568604, 82.0], [213.075607, 80.0], [220.297104, 80.0], [231.087402, 188.0], [231.122299, 106.0], [249.0504, 97.0], [249.097595, 999.0], [249.133499, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-ClPFPECA-0-3 (delta mass: 187.109 Da; putative annotation: N/A; putative formula: C11H13N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "980.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LC-MS_Lab20_A_Neg_MS2_rep1:scan:2829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348434", "EXTRACTSCAN": "26895", "SCANS": "26895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc1-0369055000-8a31a8a74900af3892c5"}, "peaks": [[149.059601, 25.0], [172.132599, 19.0], [173.412796, 130.0], [181.004898, 20.0], [182.927704, 10.0], [184.984299, 190.0], [186.102097, 64.0], [187.095596, 19.0], [199.158005, 14.0], [200.954102, 675.0], [208.656601, 19.0], [209.344498, 19.0], [250.974396, 25.0], [255.231094, 62.0], [286.233093, 19.0], [297.206696, 35.0], [312.741913, 19.0], [314.456299, 17.0], [316.187805, 19.0], [355.157715, 70.0], [356.158813, 25.0], [366.938995, 999.0], [366.961395, 28.0], [411.514313, 20.0], [423.81311, 18.0], [438.149811, 20.0], [444.134186, 20.0], [485.938599, 25.0], [488.415405, 20.0], [518.816895, 19.0], [532.922913, 667.0], [572.865784, 23.0], [581.343689, 19.0], [587.701904, 20.0], [635.736389, 22.0], [645.195679, 20.0], [661.960876, 19.0], [689.210022, 21.0], [698.908325, 633.0], [828.306213, 20.0], [831.052002, 21.0], [862.28772, 18.0], [880.51709, 18.0], [936.669678, 21.0], [970.236694, 19.0], [979.585022, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Theophyline (delta mass: 67.9238 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:4874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348435", "EXTRACTSCAN": "26896", "SCANS": "26896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-5900000000-b9529c414c5660e82c2c"}, "peaks": [[51.2421, 70.0], [57.991299, 77.0], [58.737301, 71.0], [63.806599, 65.0], [65.9981, 188.0], [79.017303, 326.0], [82.9608, 100.0], [94.041, 470.0], [99.9254, 72.0], [122.036003, 799.0], [135.007401, 388.0], [135.031204, 230.0], [142.363998, 67.0], [164.034103, 999.0], [179.057404, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 426.2761 Da; putative annotation: N/A; putative formula: C21H39N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348436", "EXTRACTSCAN": "26897", "SCANS": "26897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9800100700-6bcd43958dda7e88f5f9"}, "peaks": [[58.0047, 22.0], [59.012501, 279.0], [65.165604, 15.0], [71.012497, 284.0], [72.991402, 24.0], [73.028198, 29.0], [85.028099, 44.0], [89.023102, 490.0], [91.848198, 17.0], [101.023201, 368.0], [109.028099, 36.0], [113.0233, 201.0], [119.033897, 296.0], [131.0336, 26.0], [143.0336, 53.0], [149.044205, 17.0], [161.044693, 46.0], [179.055099, 89.0], [184.992401, 17.0], [204.073898, 16.0], [376.308014, 18.0], [443.280792, 85.0], [461.290497, 136.0], [623.346802, 64.0], [628.377197, 19.0], [686.463318, 19.0], [769.402222, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 76.0164 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348437", "EXTRACTSCAN": "26898", "SCANS": "26898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3962200000-8ddefb360586c244f2da"}, "peaks": [[59.012901, 159.0], [61.987499, 44.0], [71.012901, 103.0], [73.028099, 35.0], [74.023499, 48.0], [75.007698, 108.0], [85.028503, 122.0], [87.007797, 57.0], [89.023598, 63.0], [95.013298, 33.0], [95.064102, 30.0], [99.007698, 81.0], [103.003197, 31.0], [113.023499, 299.0], [114.055099, 99.0], [127.050301, 103.0], [128.034195, 168.0], [129.018799, 32.0], [153.055298, 46.0], [164.047699, 64.0], [175.601303, 30.0], [180.065598, 74.0], [183.029099, 144.0], [197.024399, 50.0], [197.044998, 999.0], [222.048599, 52.0], [223.061005, 225.0], [231.050598, 67.0], [249.061295, 665.0], [257.0672, 74.0], [267.071808, 223.0], [271.082703, 83.0], [276.523407, 32.0], [284.162109, 167.0], [285.165985, 50.0], [301.118713, 33.0], [322.180786, 34.0], [331.140411, 47.0], [332.120392, 34.0], [354.169006, 64.0], [356.181213, 84.0], [357.186798, 41.0], [384.177612, 72.0], [385.114594, 54.0], [387.092102, 57.0], [403.140015, 61.0], [403.200409, 71.0], [429.105194, 69.0], [447.116089, 169.0], [447.188293, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 192.115 Da; putative annotation: N/A; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:11023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348438", "EXTRACTSCAN": "26899", "SCANS": "26899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-2900000000-63836f5ccbbf1c953daa"}, "peaks": [[52.716801, 54.0], [55.931, 50.0], [59.013302, 180.0], [65.2276, 63.0], [69.803596, 62.0], [70.524902, 57.0], [72.146202, 61.0], [80.874496, 59.0], [85.029297, 87.0], [89.0243, 156.0], [91.912598, 100.0], [95.042999, 61.0], [101.024399, 77.0], [108.021599, 258.0], [109.029701, 596.0], [112.985703, 87.0], [113.024597, 77.0], [122.712097, 66.0], [124.2257, 62.0], [125.2444, 57.0], [128.999802, 75.0], [135.045105, 85.0], [138.591599, 68.0], [152.011505, 999.0], [153.014404, 59.0], [153.019608, 423.0], [160.445496, 63.0], [163.040497, 95.0], [169.014297, 110.0], [169.123505, 117.0], [225.734299, 66.0], [231.758896, 72.0], [234.622696, 72.0], [240.902298, 68.0], [295.013885, 70.0], [304.842987, 62.0], [315.072205, 115.0], [330.970306, 69.0], [452.224091, 67.0], [464.452087, 69.0], [478.212006, 81.0], [502.802002, 67.0], [507.187286, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 140.0472 Da; putative annotation: N/A; putative formula: C7H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18LM_BESC-234-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run117:scan:3351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348439", "EXTRACTSCAN": "26900", "SCANS": "26900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0401900000-9334b2a80f0caeb0f19b"}, "peaks": [[71.013397, 22.0], [85.028999, 13.0], [95.013397, 12.0], [101.0243, 10.0], [108.021797, 46.0], [109.029404, 46.0], [139.039993, 13.0], [152.011597, 201.0], [153.019302, 115.0], [157.050797, 20.0], [161.024902, 20.0], [179.034805, 11.0], [293.101593, 13.0], [297.060394, 24.0], [315.072388, 123.0], [455.117889, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 244.0328 Da; putative annotation: N/A; putative formula: C8H8N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P21_B5_30903_44_G4_Neg_no:scan:1359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348440", "EXTRACTSCAN": "26901", "SCANS": "26901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-3961000000-bdf93e7f1beec746ec42"}, "peaks": [[57.034302, 23.0], [59.013699, 102.0], [71.013702, 31.0], [75.008904, 74.0], [79.957497, 10.0], [85.029602, 181.0], [87.008904, 15.0], [89.024498, 32.0], [95.014, 77.0], [99.008797, 63.0], [103.003799, 33.0], [103.920097, 25.0], [107.050201, 155.0], [112.985603, 28.0], [113.024498, 601.0], [114.028099, 25.0], [117.019501, 30.0], [129.019806, 28.0], [157.014297, 25.0], [175.025406, 127.0], [187.007401, 383.0], [188.0112, 10.0], [265.071991, 15.0], [283.082794, 999.0], [284.08609, 117.0], [351.070801, 243.0], [352.075409, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 436.1741 Da; putative annotation: N/A; putative formula: C15H28N6O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098485_n:scan:1025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348441", "EXTRACTSCAN": "26902", "SCANS": "26902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9301000000-6dd28dfa17fa09fe05bd"}, "peaks": [[57.0331, 25.0], [58.004299, 18.0], [59.012501, 927.0], [71.012398, 801.0], [72.991699, 32.0], [73.028099, 39.0], [85.028099, 92.0], [89.023003, 999.0], [89.184196, 16.0], [98.493797, 19.0], [101.022903, 91.0], [113.0233, 122.0], [123.080299, 17.0], [131.033905, 61.0], [131.048904, 27.0], [139.039505, 22.0], [143.049103, 76.0], [148.0522, 31.0], [149.044693, 44.0], [149.060196, 17.0], [151.039398, 73.0], [153.054306, 24.0], [154.722397, 15.0], [161.059799, 28.0], [163.0755, 281.0], [175.075897, 109.0], [175.096802, 39.0], [181.050003, 17.0], [181.086105, 18.0], [184.800598, 16.0], [193.086395, 26.0], [195.066299, 33.0], [282.091614, 19.0], [297.1138, 22.0], [309.867615, 18.0], [312.099701, 18.0], [314.115204, 21.0], [327.124298, 49.0], [329.139709, 72.0], [331.11911, 27.0], [341.09021, 28.0], [345.135406, 21.0], [346.144196, 23.0], [347.151794, 34.0], [359.152191, 46.0], [361.166809, 68.0], [391.177094, 64.0], [448.211609, 16.0], [550.493286, 19.0], [561.606628, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(.beta.-D-Glucopyranosyloxy)benzyl 3-(hexopyranosyloxy)-6-hydroxy-2-methoxybenzoate (delta mass: 228.1004 Da; putative annotation: N/A; putative formula: C12H20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_RA11_01_8261:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348442", "EXTRACTSCAN": "26903", "SCANS": "26903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0012-0906100000-5c76c73078970a6919ae"}, "peaks": [[113.0224, 22.0], [121.029404, 14.0], [123.0093, 81.0], [124.016197, 85.0], [137.023102, 16.0], [138.031998, 338.0], [139.039505, 255.0], [149.023499, 22.0], [153.091202, 11.0], [161.0448, 38.0], [165.095093, 21.0], [166.026901, 11.0], [168.004898, 21.0], [181.0504, 99.0], [183.030502, 595.0], [183.100906, 10.0], [193.052307, 25.0], [227.092896, 82.0], [301.092987, 142.0], [313.054199, 12.0], [345.082611, 999.0], [346.087585, 82.0], [435.092194, 20.0], [450.123199, 11.0], [451.126587, 175.0], [452.122803, 22.0], [613.17511, 57.0], [614.18457, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 338.1722 Da; putative annotation: N/A; putative formula: C12H27N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348443", "EXTRACTSCAN": "26904", "SCANS": "26904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9302000000-3eb410c69133c9313a7b"}, "peaks": [[51.0938, 20.0], [55.0187, 35.0], [56.3195, 22.0], [57.0345, 25.0], [59.013901, 999.0], [59.016899, 33.0], [62.376598, 21.0], [71.013901, 363.0], [73.029503, 185.0], [83.013901, 81.0], [85.029701, 170.0], [85.0662, 68.0], [87.009102, 24.0], [89.024498, 85.0], [89.700203, 24.0], [91.459297, 53.0], [92.898804, 23.0], [95.014, 43.0], [98.511101, 26.0], [101.024399, 272.0], [113.0243, 133.0], [113.060799, 36.0], [115.040497, 34.0], [119.0355, 31.0], [121.102798, 48.0], [139.040802, 68.0], [143.034607, 34.0], [145.714005, 27.0], [161.0457, 102.0], [169.622192, 26.0], [180.0383, 27.0], [301.165497, 77.0], [327.145599, 107.0], [345.156311, 210.0], [387.167389, 155.0], [482.432587, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 456.1594 Da; putative annotation: N/A; putative formula: C22H20N10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348444", "EXTRACTSCAN": "26905", "SCANS": "26905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0911000000-0037a18f0d118221dcb5"}, "peaks": [[73.027901, 72.0], [89.023102, 102.0], [89.023903, 89.0], [101.021004, 126.0], [101.021896, 240.0], [101.022903, 347.0], [101.023903, 308.0], [101.024803, 188.0], [101.025803, 78.0], [143.033005, 84.0], [143.034607, 106.0], [143.036301, 78.0], [161.037994, 89.0], [161.039993, 324.0], [161.041901, 654.0], [161.043793, 999.0], [161.045807, 973.0], [161.047699, 621.0], [161.049698, 293.0], [161.051605, 77.0], [179.050598, 154.0], [179.052795, 290.0], [179.055099, 418.0], [179.057404, 369.0], [179.059601, 223.0], [179.061905, 89.0], [221.059906, 75.0], [221.063004, 130.0], [221.066193, 166.0], [221.069305, 123.0], [263.071411, 72.0], [263.0755, 108.0], [263.079498, 96.0], [281.086792, 80.0], [281.091309, 76.0], [341.102997, 122.0], [341.109009, 159.0], [341.11499, 119.0], [383.104797, 115.0], [383.111908, 205.0], [383.118988, 278.0], [383.126099, 229.0], [383.133209, 135.0], [425.121307, 92.0], [425.129608, 123.0], [425.137909, 94.0], [665.189697, 115.0], [665.205994, 175.0], [665.22229, 161.0], [665.238586, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gluconapin (delta mass: 2.9991 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348445", "EXTRACTSCAN": "26906", "SCANS": "26906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000000000-9f06950af5bae5e87e5b"}, "peaks": [[71.013802, 35.0], [74.990501, 904.0], [75.993599, 75.0], [76.986298, 142.0], [79.956902, 210.0], [80.965401, 22.0], [81.952599, 32.0], [85.028198, 24.0], [89.023903, 24.0], [95.951897, 725.0], [96.959702, 999.0], [97.029198, 18.0], [97.948303, 137.0], [98.955803, 185.0], [119.0354, 15.0], [130.0327, 21.0], [195.033401, 15.0], [259.013885, 29.0], [274.991699, 13.0], [275.991089, 13.0], [276.983612, 10.0], [372.041504, 81.0], [373.045593, 72.0], [374.039215, 32.0], [375.042908, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 413.232 Da; putative annotation: N/A; putative formula: C24H35N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "588.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_42NEG:scan:4389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348446", "EXTRACTSCAN": "26907", "SCANS": "26907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-3900060000-ea56971d8647b683fa04"}, "peaks": [[71.014297, 32.0], [75.009201, 24.0], [85.030098, 251.0], [87.009399, 34.0], [89.025002, 14.0], [95.014503, 128.0], [97.030197, 19.0], [99.009499, 104.0], [103.004402, 27.0], [109.030296, 631.0], [111.009499, 10.0], [113.0252, 506.0], [115.004601, 23.0], [117.020203, 36.0], [129.020401, 30.0], [157.015396, 15.0], [175.026199, 108.0], [223.063004, 23.0], [302.189911, 18.0], [412.227692, 66.0], [588.261414, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 374.0996 Da; putative annotation: N/A; putative formula: C13H19N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348447", "EXTRACTSCAN": "26908", "SCANS": "26908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-d2a1afcdf063246f5cbd"}, "peaks": [[71.012398, 12.0], [72.991699, 86.0], [109.028198, 49.0], [115.002197, 31.0], [123.043602, 32.0], [133.028305, 58.0], [135.0439, 480.0], [136.046997, 16.0], [137.023605, 19.0], [149.059204, 25.0], [161.0233, 999.0], [161.059097, 44.0], [162.026901, 24.0], [175.039093, 13.0], [179.033997, 534.0], [180.037399, 22.0], [187.038406, 12.0], [193.050095, 23.0], [197.044693, 202.0], [205.050293, 12.0], [240.042297, 19.0], [242.058105, 17.0], [243.066406, 21.0], [255.065903, 60.0], [271.096985, 36.0], [279.066406, 27.0], [297.076508, 59.0], [311.055389, 11.0], [341.066315, 91.0], [359.078186, 24.0], [373.092987, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 237.0254 Da; putative annotation: N/A; putative formula: C7H7N7O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_98NEG:scan:3962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348448", "EXTRACTSCAN": "26909", "SCANS": "26909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-3902100000-9c282b7fb8cc655d14ec"}, "peaks": [[54.430401, 45.0], [56.746498, 51.0], [60.653301, 52.0], [81.769897, 51.0], [85.030098, 415.0], [94.401199, 54.0], [95.014297, 266.0], [96.373299, 54.0], [99.009102, 113.0], [100.182701, 50.0], [103.004402, 77.0], [103.234398, 51.0], [106.636497, 56.0], [109.850502, 56.0], [113.0252, 999.0], [114.881699, 56.0], [143.517197, 59.0], [151.041107, 880.0], [152.747696, 57.0], [161.043503, 51.0], [175.025803, 193.0], [183.916397, 51.0], [195.187698, 55.0], [202.0103, 63.0], [208.000397, 53.0], [295.08429, 66.0], [296.360291, 49.0], [306.961487, 55.0], [326.646393, 54.0], [327.074707, 550.0], [338.124298, 51.0], [338.829315, 70.0], [342.462799, 62.0], [412.054108, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 616.3992 Da; putative annotation: Massbank:PR305311 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_C_Nov_m35:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348449", "EXTRACTSCAN": "26910", "SCANS": "26910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9210000200-a85eccc62983079a8b7c"}, "peaks": [[59.008701, 727.0], [63.565601, 43.0], [70.238701, 295.0], [71.008499, 743.0], [72.988098, 57.0], [73.024696, 77.0], [75.004204, 352.0], [78.954803, 819.0], [79.888496, 46.0], [79.953102, 90.0], [85.026299, 526.0], [87.005898, 72.0], [89.021698, 300.0], [95.012299, 85.0], [96.959198, 295.0], [99.008003, 313.0], [101.023804, 368.0], [113.023598, 378.0], [124.007103, 61.0], [132.400406, 45.0], [135.277206, 44.0], [152.9953, 179.0], [161.045593, 62.0], [170.273804, 44.0], [171.006195, 51.0], [179.975494, 40.0], [238.424698, 46.0], [281.248505, 80.0], [296.617615, 445.0], [297.118591, 87.0], [297.617096, 66.0], [428.75351, 47.0], [659.232422, 53.0], [751.463379, 104.0], [795.456116, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 31.9924 Da; putative annotation: N/A; putative formula: O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_10uM_NEG_02:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348450", "EXTRACTSCAN": "26911", "SCANS": "26911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008a-4900000000-17f9f842f73c8aaba6c7"}, "peaks": [[55.017601, 29.0], [57.033199, 23.0], [58.004601, 19.0], [59.0126, 466.0], [69.033302, 13.0], [69.062798, 11.0], [71.012604, 577.0], [72.991699, 21.0], [73.028297, 106.0], [79.956001, 10.0], [83.012802, 56.0], [84.044296, 18.0], [85.028297, 136.0], [87.007698, 37.0], [89.023201, 476.0], [97.028397, 26.0], [101.0233, 672.0], [101.070801, 13.0], [102.054802, 22.0], [103.038696, 11.0], [109.039497, 30.0], [113.023201, 56.0], [115.0392, 16.0], [119.033997, 92.0], [124.0065, 227.0], [125.034798, 32.0], [127.050102, 95.0], [128.0345, 55.0], [131.034103, 50.0], [143.0345, 12.0], [143.864304, 25.0], [145.061005, 733.0], [146.044998, 31.0], [146.064301, 10.0], [149.044601, 23.0], [152.880402, 23.0], [163.060394, 168.0], [179.054596, 11.0], [180.858597, 456.0], [181.071198, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 35.9765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:53:scan:2734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348451", "EXTRACTSCAN": "26912", "SCANS": "26912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-510df8cc83c47049136a"}, "peaks": [[81.035103, 56.0], [82.030403, 324.0], [84.046204, 37.0], [85.030197, 55.0], [92.051498, 53.0], [94.030602, 129.0], [95.014503, 10.0], [98.062401, 14.0], [107.039001, 12.0], [108.046799, 978.0], [109.030602, 19.0], [110.026299, 16.0], [110.062599, 43.0], [112.041801, 265.0], [124.041, 87.0], [126.056801, 36.0], [136.040497, 999.0], [164.071396, 16.0], [168.029205, 12.0], [190.085403, 14.0], [198.039703, 101.0], [198.112793, 11.0], [234.077606, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 68.1957 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:6709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348452", "EXTRACTSCAN": "26913", "SCANS": "26913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfu-1096000000-c216261251dd4e8db932"}, "peaks": [[50.581799, 41.0], [50.7883, 34.0], [50.8778, 36.0], [50.8978, 35.0], [53.199799, 32.0], [53.958401, 35.0], [54.101501, 38.0], [70.821602, 38.0], [87.1688, 56.0], [91.798698, 47.0], [152.596298, 50.0], [156.277496, 39.0], [165.091095, 93.0], [243.175003, 923.0], [257.19101, 139.0], [259.206787, 814.0], [278.985504, 61.0], [303.196014, 999.0], [306.980591, 99.0], [334.190491, 51.0], [347.186096, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 483.4656 Da; putative annotation: N/A; putative formula: C30H61NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A_Neg_MS2_rep1:scan:3633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348453", "EXTRACTSCAN": "26914", "SCANS": "26914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9500000000-62c5245e5a20d0af8f8a"}, "peaks": [[71.013802, 573.0], [72.017197, 49.0], [72.993103, 77.0], [73.277496, 190.0], [75.008698, 196.0], [85.029503, 487.0], [86.032799, 63.0], [87.008698, 243.0], [89.024399, 171.0], [95.013802, 39.0], [97.065903, 83.0], [99.008797, 90.0], [103.0037, 44.0], [112.985603, 105.0], [113.024399, 999.0], [113.060799, 44.0], [114.027802, 160.0], [117.019302, 51.0], [175.024796, 66.0], [202.078796, 105.0], [224.201797, 48.0], [483.461395, 90.0], [599.471497, 40.0], [641.482788, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 32.0779 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B12_Apple_Apple2:scan:1820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348454", "EXTRACTSCAN": "26915", "SCANS": "26915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff9-8900000000-9d99be5186b54857ae4e"}, "peaks": [[55.0182, 29.0], [57.033699, 35.0], [59.013, 675.0], [59.015598, 14.0], [59.016399, 10.0], [68.995201, 70.0], [69.033798, 31.0], [71.013397, 999.0], [72.992897, 39.0], [73.028999, 330.0], [83.013298, 74.0], [85.029404, 177.0], [87.008102, 31.0], [89.024002, 604.0], [91.039803, 23.0], [92.993401, 68.0], [94.993599, 33.0], [95.014099, 18.0], [97.029099, 69.0], [99.009003, 10.0], [101.024101, 815.0], [104.995903, 16.0], [108.990303, 23.0], [111.008102, 19.0], [112.985603, 10.0], [113.0243, 122.0], [115.040802, 34.0], [119.0345, 99.0], [123.009399, 37.0], [124.016998, 20.0], [130.992203, 17.0], [131.034805, 55.0], [132.991302, 79.0], [136.983398, 109.0], [137.024704, 16.0], [137.097702, 20.0], [138.055893, 17.0], [140.995697, 44.0], [151.003403, 62.0], [160.986496, 73.0], [161.002197, 49.0], [161.024094, 54.0], [163.061493, 75.0], [166.028397, 92.0], [180.974792, 16.0], [180.990906, 269.0], [181.011703, 44.0], [181.071793, 920.0], [181.087997, 165.0], [181.124405, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdesmethoxycurcumin (delta mass: 102.0527 Da; putative annotation: N/A; putative formula: C2H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_107LM_SKWD-24-1-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run90:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348455", "EXTRACTSCAN": "26916", "SCANS": "26916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0915300000-761e8b104b70fde05d76"}, "peaks": [[71.013298, 22.0], [101.024803, 11.0], [101.060799, 114.0], [113.024399, 12.0], [117.034698, 30.0], [119.050201, 111.0], [145.029495, 999.0], [161.060806, 27.0], [163.0401, 199.0], [187.040405, 22.0], [205.050507, 35.0], [235.061005, 46.0], [247.097702, 21.0], [265.071808, 129.0], [307.082306, 981.0], [349.129211, 12.0], [409.149811, 539.0], [409.188385, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 263.1368 Da; putative annotation: N/A; putative formula: C11H21NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:3505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348456", "EXTRACTSCAN": "26917", "SCANS": "26917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9210000000-a0c4681019b97a53d4c6"}, "peaks": [[51.217701, 28.0], [56.6875, 28.0], [58.2495, 29.0], [61.005199, 37.0], [61.835499, 29.0], [68.237396, 34.0], [69.639198, 31.0], [76.4552, 39.0], [83.013702, 56.0], [88.320702, 35.0], [89.024399, 999.0], [90.642502, 32.0], [92.060303, 40.0], [92.065102, 72.0], [110.965698, 35.0], [140.035599, 39.0], [142.050705, 304.0], [202.0728, 99.0], [229.931595, 37.0], [292.105499, 70.0], [506.769501, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-o-Tyrosine (delta mass: 42.0111 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:3226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348457", "EXTRACTSCAN": "26918", "SCANS": "26918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0900000000-380b51f576b000d90c00"}, "peaks": [[93.0355, 53.0], [98.024803, 14.0], [98.033203, 14.0], [106.041801, 37.0], [107.052002, 270.0], [117.031403, 24.0], [117.040001, 24.0], [119.051102, 999.0], [134.060394, 63.0], [136.077805, 574.0], [150.067001, 36.0], [168.862106, 14.0], [168.869995, 28.0], [178.072601, 29.0], [178.086105, 44.0], [178.091797, 19.0], [180.071304, 102.0], [203.830902, 31.0], [203.8396, 104.0], [222.075104, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 371.3405 Da; putative annotation: N/A; putative formula: C22H45NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:2038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348458", "EXTRACTSCAN": "26919", "SCANS": "26919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9600000000-16877f4e0c671b2b12dd"}, "peaks": [[52.493999, 22.0], [55.017601, 25.0], [59.012501, 793.0], [59.015499, 44.0], [60.839298, 18.0], [63.134602, 21.0], [64.058098, 19.0], [71.012497, 562.0], [72.992104, 29.0], [73.028198, 87.0], [83.012497, 56.0], [85.028198, 95.0], [87.007401, 33.0], [89.023003, 999.0], [95.012703, 28.0], [101.023102, 874.0], [113.023201, 326.0], [118.339897, 27.0], [119.033798, 482.0], [120.559303, 21.0], [131.033707, 51.0], [143.034302, 84.0], [148.956604, 28.0], [161.044495, 52.0], [163.052399, 24.0], [179.055206, 132.0], [278.914612, 78.0], [388.343994, 127.0], [418.62851, 26.0], [440.183411, 26.0], [550.396301, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 316.2031 Da; putative annotation: N/A; putative formula: C14H29N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "622.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_85_04:scan:2732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348459", "EXTRACTSCAN": "26920", "SCANS": "26920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-3920000000-d9acd51af969ffac0ce5"}, "peaks": [[50.999401, 36.0], [52.576, 37.0], [53.369701, 43.0], [54.185101, 38.0], [54.2826, 35.0], [59.023998, 42.0], [61.523998, 39.0], [67.3992, 311.0], [69.446098, 36.0], [74.023003, 77.0], [74.085503, 44.0], [80.480003, 35.0], [80.913101, 43.0], [83.441002, 41.0], [86.023102, 68.0], [92.926498, 54.0], [99.055, 66.0], [109.779602, 40.0], [122.344597, 38.0], [128.034195, 657.0], [143.045197, 999.0], [146.0448, 74.0], [153.628906, 46.0], [158.321304, 41.0], [160.006393, 317.0], [167.045303, 56.0], [177.033203, 57.0], [179.045502, 238.0], [184.656494, 41.0], [210.087799, 210.0], [221.186401, 40.0], [224.184097, 39.0], [241.108505, 40.0], [249.834595, 45.0], [254.078293, 198.0], [272.089203, 180.0], [306.075287, 52.0], [326.231415, 40.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3-hydroxy-4,5-dimethoxybenzaldehyde CollisionEnergy:102040\"\" (delta mass: 56.0988 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096965_n:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348460", "EXTRACTSCAN": "26921", "SCANS": "26921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1960000000-62b9af5050d6480d2fbb"}, "peaks": [[54.944401, 42.0], [57.033001, 133.0], [59.012199, 64.0], [60.560699, 49.0], [62.147701, 44.0], [70.1586, 54.0], [71.244102, 50.0], [72.324997, 48.0], [95.049103, 65.0], [106.347198, 55.0], [109.027802, 95.0], [123.006897, 88.0], [123.080002, 189.0], [138.030594, 60.0], [149.095795, 90.0], [151.002396, 273.0], [153.090393, 77.0], [163.002808, 189.0], [163.038605, 66.0], [165.053101, 72.0], [166.026093, 891.0], [169.085098, 104.0], [169.220398, 68.0], [171.116806, 195.0], [178.997299, 280.0], [179.033798, 224.0], [181.049896, 190.0], [189.128098, 92.0], [191.068298, 62.0], [193.049896, 97.0], [193.086197, 161.0], [194.020996, 365.0], [197.002396, 73.0], [198.405807, 56.0], [207.065399, 121.0], [207.1371, 103.0], [209.045898, 89.0], [217.4189, 68.0], [219.063202, 84.0], [222.015793, 387.0], [222.052002, 87.0], [237.040405, 641.0], [237.076401, 999.0], [237.112701, 110.0], [237.1492, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 219.1679 Da; putative annotation: N/A; putative formula: C8H21N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348461", "EXTRACTSCAN": "26922", "SCANS": "26922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9300100000-51a478fc3598f911104b"}, "peaks": [[55.017502, 29.0], [57.033199, 155.0], [58.036201, 35.0], [59.009602, 38.0], [59.012402, 564.0], [59.0154, 37.0], [60.0158, 71.0], [67.017403, 30.0], [71.008698, 37.0], [71.012398, 518.0], [72.015701, 108.0], [72.9916, 343.0], [73.028, 834.0], [73.994904, 35.0], [74.031303, 175.0], [75.007202, 581.0], [76.010696, 37.0], [83.012497, 51.0], [85.023903, 26.0], [85.028, 999.0], [86.031303, 228.0], [87.007301, 209.0], [89.022697, 186.0], [90.026299, 56.0], [95.012299, 207.0], [96.015602, 60.0], [99.007401, 149.0], [100.010597, 48.0], [101.022903, 57.0], [103.0019, 107.0], [113.022903, 799.0], [114.026199, 329.0], [115.002197, 86.0], [117.017799, 63.0], [129.017502, 31.0], [131.033997, 40.0], [133.013107, 96.0], [157.012802, 30.0], [174.128006, 26.0], [175.024094, 88.0], [176.026505, 29.0], [191.1073, 117.0], [192.111298, 206.0], [193.034698, 68.0], [194.037994, 53.0], [231.328003, 27.0], [236.097794, 34.0], [304.435303, 28.0], [412.133209, 90.0], [412.205414, 602.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 210.1263 Da; putative annotation: N/A; putative formula: C12H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348462", "EXTRACTSCAN": "26923", "SCANS": "26923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9100000000-3d4a8a97df47d2fc3844"}, "peaks": [[57.040699, 15.0], [58.837799, 14.0], [59.016499, 999.0], [60.819302, 15.0], [71.015404, 363.0], [71.035698, 32.0], [72.019096, 11.0], [85.030502, 85.0], [88.747803, 17.0], [89.024696, 507.0], [89.0783, 21.0], [101.022202, 31.0], [113.025497, 40.0], [121.102402, 10.0], [146.063599, 11.0], [147.079407, 19.0], [147.118195, 19.0], [149.094696, 15.0], [157.068802, 16.0], [163.119904, 16.0], [165.130402, 94.0], [173.094101, 31.0], [191.104095, 32.0], [192.113693, 17.0], [209.115707, 54.0], [243.120102, 15.0], [255.108902, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oleoyl-1-palmitoyl-sn-glycero-3-phosphoserine (delta mass: 98.1906 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.704000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085865:QExHF03_HPLC_0000550:scan:6138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348463", "EXTRACTSCAN": "26924", "SCANS": "26924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-2194207100-2b9cf88d7eaf1a04e1d1"}, "peaks": [[65.710503, 12.0], [65.733498, 13.0], [65.853401, 11.0], [68.5896, 15.0], [74.564697, 12.0], [78.1866, 13.0], [78.310699, 12.0], [78.9589, 88.0], [80.871803, 12.0], [81.760597, 12.0], [83.3405, 12.0], [85.078796, 12.0], [86.566498, 14.0], [96.969803, 14.0], [99.187302, 12.0], [131.108994, 12.0], [143.209396, 13.0], [152.995895, 118.0], [211.973907, 18.0], [211.985901, 137.0], [212.002304, 193.0], [212.014496, 74.0], [212.025696, 100.0], [212.034897, 113.0], [212.044403, 72.0], [255.232803, 253.0], [281.248901, 167.0], [285.182709, 15.0], [295.400696, 12.0], [344.261414, 15.0], [391.2258, 583.0], [409.236389, 230.0], [414.54071, 12.0], [417.241608, 142.0], [529.755188, 13.0], [534.698792, 12.0], [553.138916, 13.0], [591.650818, 13.0], [641.557007, 13.0], [673.481873, 999.0], [687.981201, 13.0], [760.512512, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 313.0547 Da; putative annotation: 2'-Deoxyadenosine 5'-monophosphate; putative formula: C10H12N5O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:2148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348464", "EXTRACTSCAN": "26925", "SCANS": "26925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9315010000-03e200b938944287e345"}, "peaks": [[78.957497, 999.0], [78.971199, 20.0], [96.967903, 354.0], [134.045593, 89.0], [135.029099, 34.0], [138.9785, 21.0], [150.978699, 32.0], [158.923492, 163.0], [174.978394, 12.0], [176.934204, 121.0], [176.994507, 13.0], [192.988998, 14.0], [195.004898, 43.0], [200.934097, 36.0], [210.999298, 60.0], [272.955688, 56.0], [274.970703, 64.0], [328.044495, 33.0], [346.053711, 842.0], [347.056793, 28.0], [406.014893, 12.0], [408.008392, 70.0], [468.030304, 25.0], [542.065918, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 454.3834 Da; putative annotation: N/A; putative formula: C30H51N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:28016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348465", "EXTRACTSCAN": "26926", "SCANS": "26926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9610006000-4c14879dd74ee19b25dd"}, "peaks": [[53.5961, 23.0], [59.014, 999.0], [70.356697, 24.0], [71.014099, 45.0], [74.469597, 26.0], [75.737, 24.0], [77.270599, 22.0], [79.883797, 27.0], [79.957703, 50.0], [83.498596, 23.0], [86.685303, 23.0], [89.024803, 107.0], [100.040703, 247.0], [101.024696, 166.0], [106.478996, 30.0], [112.0411, 54.0], [113.328697, 28.0], [119.035301, 246.0], [134.031601, 29.0], [141.017197, 128.0], [142.020996, 31.0], [142.051804, 44.0], [158.183701, 26.0], [168.653, 25.0], [202.073593, 57.0], [220.082703, 38.0], [256.056213, 23.0], [291.340302, 24.0], [291.774292, 29.0], [456.183807, 23.0], [548.929626, 28.0], [581.054626, 30.0], [610.513977, 38.0], [614.444214, 262.0], [642.541626, 382.0], [674.451721, 32.0], [674.566589, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 368.2161 Da; putative annotation: N/A; putative formula: C15H32N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348466", "EXTRACTSCAN": "26927", "SCANS": "26927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9311010000-1ff035ac4a1b8673fa53"}, "peaks": [[54.101601, 58.0], [57.0331, 107.0], [57.974098, 56.0], [59.009602, 69.0], [59.012402, 999.0], [59.428799, 61.0], [61.027901, 113.0], [71.012299, 597.0], [72.988403, 82.0], [72.991699, 839.0], [73.027901, 75.0], [75.007103, 102.0], [85.028, 340.0], [85.064301, 113.0], [87.007103, 85.0], [89.023003, 592.0], [91.718102, 67.0], [101.022903, 232.0], [105.0541, 103.0], [109.064003, 85.0], [112.983902, 83.0], [113.0233, 99.0], [115.038803, 96.0], [120.931198, 71.0], [131.034103, 91.0], [133.733505, 68.0], [149.045303, 73.0], [149.396301, 68.0], [157.085907, 201.0], [160.143295, 71.0], [165.056, 97.0], [167.069901, 164.0], [170.595596, 77.0], [184.465897, 72.0], [197.045807, 113.0], [205.123703, 130.0], [234.085098, 84.0], [239.406097, 79.0], [259.064209, 91.0], [289.072296, 93.0], [293.133698, 98.0], [305.140015, 127.0], [308.127289, 80.0], [321.137085, 155.0], [322.138092, 129.0], [323.142303, 129.0], [349.129486, 90.0], [411.224609, 186.0], [499.182312, 246.0], [517.18158, 695.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 280.1288 Da; putative annotation: N/A; putative formula: C19H20S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:1995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348467", "EXTRACTSCAN": "26928", "SCANS": "26928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9750000000-8666721b852886940e8f"}, "peaks": [[57.033199, 64.0], [59.012501, 296.0], [71.012398, 202.0], [72.9916, 148.0], [73.028, 66.0], [75.007202, 101.0], [79.955803, 50.0], [85.028, 505.0], [87.007202, 77.0], [88.054604, 20.0], [89.022903, 81.0], [91.794701, 26.0], [95.012398, 149.0], [96.958603, 49.0], [99.007202, 132.0], [101.023003, 39.0], [101.2995, 19.0], [103.002403, 92.0], [104.113701, 22.0], [110.4692, 26.0], [113.023003, 677.0], [115.002197, 32.0], [117.018402, 70.0], [129.018005, 53.0], [131.033905, 29.0], [133.013, 52.0], [141.502701, 22.0], [167.1427, 26.0], [173.005997, 27.0], [175.023697, 137.0], [179.070496, 37.0], [193.034805, 154.0], [193.122498, 37.0], [211.133194, 999.0], [240.753693, 22.0], [279.122986, 37.0], [279.162109, 35.0], [384.793793, 23.0], [387.164093, 157.0], [435.087891, 38.0], [436.226715, 25.0], [446.014801, 26.0], [455.192291, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 138.1046 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:2316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348468", "EXTRACTSCAN": "26929", "SCANS": "26929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9355000000-7884368a88a38855e69b"}, "peaks": [[51.6968, 58.0], [57.033501, 396.0], [59.012798, 999.0], [59.6936, 47.0], [59.9842, 58.0], [71.012604, 82.0], [72.991898, 80.0], [73.028397, 186.0], [75.0075, 132.0], [78.917801, 151.0], [78.957901, 167.0], [85.028603, 80.0], [87.007698, 251.0], [88.801399, 57.0], [89.023399, 107.0], [94.994003, 48.0], [96.958801, 66.0], [97.028198, 55.0], [97.064903, 88.0], [99.080902, 54.0], [101.0597, 63.0], [111.079697, 68.0], [115.075401, 58.0], [137.096207, 65.0], [170.888107, 89.0], [171.101593, 64.0], [183.138702, 106.0], [185.117294, 92.0], [195.174301, 87.0], [197.002899, 64.0], [197.118103, 74.0], [197.154099, 167.0], [199.133408, 125.0], [213.148697, 143.0], [223.486404, 119.0], [225.147705, 122.0], [229.144501, 86.0], [232.981094, 69.0], [239.164993, 256.0], [241.144196, 302.0], [243.159103, 109.0], [257.117004, 75.0], [257.175293, 166.0], [265.075012, 203.0], [283.154785, 167.0], [300.982788, 57.0], [301.077606, 87.0], [301.109314, 338.0], [301.165009, 758.0], [301.202087, 727.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 316.1509 Da; putative annotation: N/A; putative formula: C19H26P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348469", "EXTRACTSCAN": "26930", "SCANS": "26930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9600000000-ae8fdaecb511f52414da"}, "peaks": [[57.0345, 30.0], [59.010899, 31.0], [59.013901, 999.0], [68.995697, 55.0], [71.013901, 240.0], [73.029503, 43.0], [83.013702, 45.0], [85.029404, 55.0], [89.024399, 219.0], [90.207298, 32.0], [91.457603, 59.0], [91.463097, 67.0], [96.942299, 31.0], [98.174599, 29.0], [101.024498, 109.0], [111.138, 30.0], [125.024498, 72.0], [125.3601, 31.0], [131.034698, 162.0], [149.045807, 50.0], [153.020096, 38.0], [181.051407, 36.0], [185.118195, 702.0], [191.056702, 66.0], [234.885101, 37.0], [255.3311, 41.0], [357.546204, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 268.0779 Da; putative annotation: N/A; putative formula: C14H20O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_17RZM_BESC-234-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run345:scan:876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348470", "EXTRACTSCAN": "26931", "SCANS": "26931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-3900200000-e023a0a83e0f80c93894"}, "peaks": [[58.952599, 17.0], [69.426697, 15.0], [71.013298, 83.0], [76.736504, 16.0], [79.956902, 149.0], [81.033997, 34.0], [83.049896, 324.0], [85.028999, 19.0], [90.878502, 16.0], [93.034401, 67.0], [94.015404, 17.0], [95.952003, 39.0], [96.959999, 349.0], [101.0242, 41.0], [109.029404, 429.0], [110.975601, 19.0], [111.045197, 797.0], [113.0243, 29.0], [121.0299, 82.0], [122.037102, 32.0], [123.045097, 91.0], [127.0401, 999.0], [131.190201, 17.0], [139.039703, 64.0], [153.019196, 101.0], [155.0354, 191.0], [161.023895, 18.0], [161.045502, 153.0], [193.668396, 18.0], [195.045303, 17.0], [215.070496, 25.0], [233.081406, 50.0], [283.081787, 33.0], [289.093506, 93.0], [301.092194, 37.0], [395.135406, 41.0], [439.111298, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 163.0314 Da; putative annotation: N/A; putative formula: C5H11NOP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E3_NEG:scan:1895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348471", "EXTRACTSCAN": "26932", "SCANS": "26932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ur-9401000000-48cd25eddb16d33f359d"}, "peaks": [[51.3993, 92.0], [59.012501, 814.0], [60.0158, 171.0], [64.253502, 103.0], [69.023399, 794.0], [71.012398, 456.0], [72.0159, 225.0], [76.392502, 100.0], [79.209503, 111.0], [85.027802, 95.0], [89.023102, 455.0], [89.983902, 86.0], [96.777802, 262.0], [96.783302, 109.0], [101.023003, 213.0], [107.034698, 148.0], [119.033096, 189.0], [134.045807, 999.0], [145.898605, 92.0], [146.059402, 89.0], [179.054001, 155.0], [180.058395, 149.0], [233.740997, 95.0], [296.084412, 109.0], [318.836395, 105.0], [342.112488, 487.0], [342.178894, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-monophosphate (delta mass: 199.0618 Da; putative annotation: N/A; putative formula: C6H10N5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC26_MSMS_400_1000:scan:2372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348472", "EXTRACTSCAN": "26933", "SCANS": "26933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9000000000-f8354f6f59dd0bf8f4d4"}, "peaks": [[52.153099, 15.0], [54.174702, 15.0], [62.7971, 14.0], [74.497299, 16.0], [78.959099, 999.0], [91.868797, 20.0], [92.0252, 32.0], [96.969704, 143.0], [107.036003, 16.0], [122.282501, 15.0], [134.047195, 36.0], [135.031296, 26.0], [203.726196, 18.0], [217.909698, 16.0], [346.05661, 69.0], [347.040405, 28.0], [351.64621, 18.0], [379.608002, 17.0], [407.600098, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 103.0017 Da; putative annotation: N/A; putative formula: CHN3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Da.gl._1-F,8_01_16851:scan:156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348473", "EXTRACTSCAN": "26934", "SCANS": "26934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2920000000-7cfe748902787f2f51f0"}, "peaks": [[56.9007, 75.0], [62.227299, 43.0], [64.978401, 121.0], [68.617996, 67.0], [76.358002, 54.0], [92.084503, 80.0], [96.961502, 86.0], [100.3004, 58.0], [103.780403, 52.0], [117.021797, 67.0], [120.9804, 93.0], [132.502899, 69.0], [133.497406, 54.0], [134.975006, 144.0], [135.030701, 999.0], [136.033295, 99.0], [150.039398, 166.0], [164.069702, 60.0], [188.093002, 45.0], [225.048599, 67.0], [228.238693, 50.0], [230.104904, 75.0], [231.062195, 82.0], [260.131012, 58.0], [265.972198, 56.0], [266.374298, 45.0], [266.502808, 54.0], [267.080109, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU059354 Octyl gallate|octyl 3,4,5-trihydroxybenzoate (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:5139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348474", "EXTRACTSCAN": "26935", "SCANS": "26935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900000000-6580b7cad7fdb532cdbd"}, "peaks": [[55.213799, 16.0], [60.986, 14.0], [64.457802, 19.0], [64.697601, 14.0], [65.002701, 41.0], [67.018501, 38.0], [68.997803, 18.0], [69.034203, 20.0], [71.013496, 34.0], [72.992897, 37.0], [73.397903, 17.0], [83.013603, 34.0], [90.681396, 17.0], [110.000801, 51.0], [111.008598, 265.0], [117.184898, 17.0], [123.008698, 116.0], [124.012001, 23.0], [124.016502, 101.0], [125.0243, 999.0], [127.003601, 108.0], [136.9879, 212.0], [137.931198, 16.0], [139.003601, 373.0], [140.011398, 430.0], [145.755096, 15.0], [151.004105, 23.0], [154.998596, 43.0], [165.004395, 90.0], [166.983398, 16.0], [168.0065, 105.0], [169.014099, 329.0], [178.983398, 30.0], [207.546204, 37.0], [207.558105, 61.0], [208.993896, 43.0], [251.112793, 16.0], [281.139313, 175.0], [281.156311, 21.0], [290.051208, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 514.221 Da; putative annotation: N/A; putative formula: C21H34N6O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096973_n:scan:1191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348475", "EXTRACTSCAN": "26936", "SCANS": "26936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9400000000-7a39d77a4a263fe3414f"}, "peaks": [[57.5158, 20.0], [59.012402, 999.0], [71.008598, 36.0], [71.012299, 434.0], [73.028, 131.0], [80.963699, 54.0], [83.012299, 46.0], [83.048698, 30.0], [85.028, 166.0], [87.007301, 53.0], [89.022903, 411.0], [95.012497, 53.0], [99.007599, 58.0], [99.598396, 23.0], [101.023003, 407.0], [113.023003, 279.0], [119.033798, 153.0], [123.628502, 23.0], [129.054504, 75.0], [141.090897, 38.0], [143.034103, 31.0], [144.162399, 29.0], [159.029495, 26.0], [161.044205, 87.0], [165.054596, 47.0], [169.086105, 27.0], [179.054794, 48.0], [197.044296, 32.0], [213.126907, 26.0], [221.080902, 36.0], [271.169891, 33.0], [319.192596, 41.0], [550.094116, 24.0], [565.270325, 36.0], [693.279724, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 239.0847 Da; putative annotation: N/A; putative formula: C17H9N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348476", "EXTRACTSCAN": "26937", "SCANS": "26937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-9200200000-81608398fc32ec663ca0"}, "peaks": [[55.017502, 38.0], [57.033298, 154.0], [58.036598, 38.0], [58.8283, 17.0], [58.912399, 18.0], [59.012501, 258.0], [60.0159, 28.0], [62.567799, 17.0], [71.008698, 26.0], [71.012497, 429.0], [71.282097, 22.0], [72.0158, 57.0], [72.991798, 121.0], [73.028198, 51.0], [75.007401, 966.0], [75.011703, 34.0], [75.981796, 18.0], [76.010696, 86.0], [83.012398, 39.0], [85.028099, 822.0], [86.031403, 175.0], [87.007401, 180.0], [88.010696, 35.0], [89.022797, 67.0], [95.012398, 78.0], [96.0158, 40.0], [99.007202, 97.0], [100.010696, 34.0], [101.0233, 30.0], [107.256203, 18.0], [112.015099, 63.0], [113.023201, 489.0], [114.026299, 123.0], [115.002098, 62.0], [116.009903, 29.0], [117.018402, 34.0], [129.018204, 31.0], [130.020996, 30.0], [171.370804, 25.0], [237.075699, 40.0], [238.079407, 89.0], [311.209412, 23.0], [414.220886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 186.029 Da; putative annotation: N/A; putative formula: C7H2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348477", "EXTRACTSCAN": "26938", "SCANS": "26938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001c-9830000000-e7de858dfe657195d910"}, "peaks": [[57.033199, 97.0], [59.012501, 127.0], [65.848, 38.0], [71.012604, 86.0], [72.991798, 142.0], [84.0205, 105.0], [84.209702, 46.0], [85.028198, 999.0], [87.007599, 77.0], [89.023003, 113.0], [99.007599, 108.0], [99.034897, 49.0], [115.002899, 48.0], [119.049202, 168.0], [141.016006, 504.0], [146.960098, 144.0], [147.029099, 141.0], [154.995605, 237.0], [163.039307, 86.0], [169.0112, 58.0], [174.9552, 107.0], [185.020599, 116.0], [190.839203, 48.0], [191.019104, 108.0], [194.989807, 91.0], [213.000397, 153.0], [219.169403, 60.0], [231.011993, 588.0], [377.048706, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 472.1577 Da; putative annotation: N/A; putative formula: C19H24N10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348478", "EXTRACTSCAN": "26939", "SCANS": "26939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4930000000-d51649dbf122fb437c94"}, "peaks": [[59.012501, 216.0], [66.446701, 42.0], [71.012497, 394.0], [73.028, 129.0], [85.028, 124.0], [89.023102, 386.0], [91.799797, 132.0], [96.952797, 50.0], [101.022903, 284.0], [102.170601, 43.0], [113.023102, 388.0], [116.244598, 49.0], [119.0336, 128.0], [121.704697, 43.0], [123.043701, 73.0], [123.632698, 52.0], [123.655998, 44.0], [125.022903, 85.0], [131.033295, 55.0], [135.044006, 172.0], [143.033905, 54.0], [147.0466, 43.0], [147.292297, 52.0], [149.023499, 119.0], [150.031006, 148.0], [151.038696, 870.0], [161.022995, 100.0], [161.044098, 59.0], [161.1642, 43.0], [175.037903, 48.0], [179.034195, 64.0], [179.054901, 110.0], [199.140396, 46.0], [205.049194, 62.0], [221.066101, 111.0], [241.223495, 47.0], [253.071106, 999.0], [327.107697, 78.0], [334.691895, 45.0], [355.102203, 220.0], [416.173492, 52.0], [444.335205, 49.0], [489.160187, 85.0], [503.5047, 56.0], [566.838379, 47.0], [618.130981, 51.0], [647.585571, 50.0], [726.577026, 49.0], [736.792114, 82.0], [736.899414, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dipalmitoleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 642.4344 Da; putative annotation: N/A; putative formula: C35H62O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1328.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22PLUS_NEG:scan:5540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348479", "EXTRACTSCAN": "26940", "SCANS": "26940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090001000-3146d694bc2c193e9545"}, "peaks": [[78.959, 15.0], [140.011902, 24.0], [152.995499, 11.0], [196.038193, 18.0], [253.2173, 999.0], [254.221405, 56.0], [255.232407, 75.0], [450.264801, 20.0], [639.41217, 14.0], [686.477478, 133.0], [687.483887, 14.0], [688.490906, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 112.0525 Da; putative annotation: 4-Acetylbutyric acid; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348480", "EXTRACTSCAN": "26941", "SCANS": "26941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6390000000-f8b78854651d70801c98"}, "peaks": [[57.0345, 12.0], [59.013699, 454.0], [59.015499, 20.0], [59.0163, 12.0], [71.013802, 167.0], [72.993103, 10.0], [73.029404, 19.0], [83.013802, 16.0], [83.050201, 18.0], [85.029503, 66.0], [89.024399, 139.0], [95.013802, 20.0], [101.024399, 120.0], [111.045197, 30.0], [113.024498, 59.0], [113.060799, 14.0], [115.0765, 25.0], [119.035004, 88.0], [129.055801, 76.0], [147.916702, 13.0], [147.926407, 10.0], [161.045593, 18.0], [202.078796, 164.0], [202.095795, 26.0], [202.100906, 20.0], [247.118607, 19.0], [291.108612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 566.3097 Da; putative annotation: N/A; putative formula: C33H47N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348481", "EXTRACTSCAN": "26942", "SCANS": "26942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9400206000-642e21ee9907753fecbf"}, "peaks": [[55.696098, 25.0], [58.722301, 26.0], [59.012501, 828.0], [71.012497, 163.0], [73.028099, 84.0], [75.007301, 89.0], [79.557297, 24.0], [85.023499, 31.0], [85.028099, 287.0], [89.023003, 56.0], [91.070999, 25.0], [101.023201, 144.0], [103.038696, 66.0], [113.022903, 68.0], [124.015404, 129.0], [125.023201, 59.0], [143.034103, 60.0], [145.0495, 44.0], [147.509506, 27.0], [161.044403, 157.0], [163.060196, 58.0], [215.534805, 27.0], [297.155304, 29.0], [333.243103, 50.0], [379.459808, 26.0], [403.248688, 56.0], [441.262299, 55.0], [443.754608, 30.0], [477.283813, 75.0], [495.2966, 274.0], [623.344116, 103.0], [641.354614, 149.0], [683.364807, 999.0], [729.370728, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 620.3204 Da; putative annotation: N/A; putative formula: C26H48N6O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348482", "EXTRACTSCAN": "26943", "SCANS": "26943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7800002900-18d94027a2341ede8272"}, "peaks": [[56.6134, 24.0], [58.305199, 25.0], [59.012402, 237.0], [71.012703, 168.0], [73.028, 42.0], [85.028099, 39.0], [89.023003, 282.0], [90.124298, 27.0], [91.031403, 22.0], [101.023201, 263.0], [103.038696, 45.0], [113.023102, 91.0], [119.033501, 154.0], [127.039001, 34.0], [131.034103, 42.0], [143.034302, 64.0], [149.044998, 29.0], [161.044495, 87.0], [163.059799, 79.0], [179.054993, 56.0], [191.055405, 49.0], [205.071503, 34.0], [218.272705, 30.0], [247.082703, 38.0], [341.228088, 24.0], [404.6138, 23.0], [475.271698, 49.0], [580.784424, 26.0], [621.330505, 200.0], [646.321228, 29.0], [655.413025, 26.0], [656.509583, 28.0], [753.370972, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epinephrine (delta mass: 157.1244 Da; putative annotation: N/A; putative formula: C12H15NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089784:OMICS_IM102_AH1_2d_Lipid_1_066_NEG_150mm_NC_11May15_Polaroid_14-12-16:scan:2306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348483", "EXTRACTSCAN": "26944", "SCANS": "26944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0089000000-4ef4c5e0d79c850942a3"}, "peaks": [[182.075394, 71.0], [279.174896, 304.0], [281.252411, 442.0], [295.368988, 196.0], [321.189789, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 169.1181 Da; putative annotation: N/A; putative formula: C4H11N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_21LM_BESC-258-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run208:scan:2303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348484", "EXTRACTSCAN": "26945", "SCANS": "26945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5609000000-dee89ae9e6b14419351b"}, "peaks": [[58.005402, 14.0], [59.013199, 112.0], [60.016602, 21.0], [71.013298, 126.0], [72.016602, 27.0], [72.992599, 19.0], [85.0289, 14.0], [89.0242, 219.0], [90.027496, 49.0], [101.024399, 120.0], [102.027702, 47.0], [113.024597, 56.0], [114.027702, 33.0], [119.035004, 123.0], [120.038101, 43.0], [167.107697, 80.0], [168.110992, 134.0], [179.056, 25.0], [180.059296, 21.0], [348.1745, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 293.1115 Da; putative annotation: N/A; putative formula: C14H20N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:3145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348485", "EXTRACTSCAN": "26946", "SCANS": "26946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9210000000-a06e081298e6db116693"}, "peaks": [[83.013802, 47.0], [89.024399, 999.0], [140.0354, 57.0], [142.050903, 276.0], [202.072296, 100.0], [292.104614, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 168.1513 Da; putative annotation: N/A; putative formula: C11H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:6792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348486", "EXTRACTSCAN": "26947", "SCANS": "26947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8809000000-6ddcac859178e1604f73"}, "peaks": [[52.265701, 24.0], [54.8396, 25.0], [59.013699, 152.0], [71.013702, 219.0], [72.992996, 33.0], [75.008598, 564.0], [85.029404, 510.0], [87.008598, 117.0], [89.024399, 60.0], [95.013603, 87.0], [99.008698, 111.0], [103.003403, 42.0], [113.0243, 790.0], [113.030197, 18.0], [115.003601, 71.0], [117.019302, 46.0], [120.011497, 28.0], [125.643402, 27.0], [129.019394, 74.0], [129.630798, 29.0], [145.061005, 34.0], [157.014404, 46.0], [167.107803, 466.0], [168.989395, 33.0], [175.024597, 82.0], [186.982697, 88.0], [192.990204, 35.0], [196.176804, 34.0], [241.934906, 33.0], [271.191193, 32.0], [283.155212, 46.0], [299.174713, 36.0], [302.97049, 68.0], [315.063812, 31.0], [322.974701, 36.0], [325.202515, 48.0], [335.344391, 30.0], [342.980591, 336.0], [343.130402, 56.0], [343.176392, 999.0], [343.213806, 325.0], [343.248108, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 161.0687 Da; putative annotation: N/A; putative formula: C6H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060147:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348487", "EXTRACTSCAN": "26948", "SCANS": "26948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0690000000-12e548e19261d35218bf"}, "peaks": [[109.040703, 34.0], [109.065804, 24.0], [127.051201, 279.0], [128.035202, 46.0], [131.482803, 10.0], [131.4888, 18.0], [145.061707, 336.0], [152.071396, 51.0], [153.055496, 55.0], [281.113708, 163.0], [295.129303, 999.0], [296.113586, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 318.1303 Da; putative annotation: N/A; putative formula: C19H18N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_1_NEG_C18:scan:10420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348488", "EXTRACTSCAN": "26949", "SCANS": "26949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g3-9701300000-70ade7a145895c645516"}, "peaks": [[51.459999, 109.0], [57.034401, 135.0], [59.013401, 324.0], [71.013496, 197.0], [73.029297, 124.0], [75.008301, 550.0], [76.383698, 109.0], [85.029099, 619.0], [87.008598, 120.0], [88.402298, 100.0], [95.013901, 137.0], [99.008202, 147.0], [100.933197, 289.0], [102.732597, 115.0], [113.017601, 88.0], [113.024002, 999.0], [113.060303, 103.0], [127.736298, 103.0], [130.943802, 162.0], [169.022293, 93.0], [175.024307, 191.0], [186.996902, 129.0], [273.185913, 105.0], [317.1745, 364.0], [374.432495, 124.0], [493.244812, 757.0], [493.316315, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 527.492 Da; putative annotation: N/A; putative formula: C32H65NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.517000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:3644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348489", "EXTRACTSCAN": "26950", "SCANS": "26950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9610000200-e524a3f40b1c4469bbe3"}, "peaks": [[54.343498, 36.0], [57.033401, 54.0], [57.137001, 35.0], [59.0126, 229.0], [71.012604, 662.0], [72.991898, 137.0], [75.007599, 161.0], [85.028297, 582.0], [87.004997, 46.0], [87.0075, 245.0], [89.0233, 214.0], [92.500702, 37.0], [95.012604, 66.0], [99.007599, 106.0], [103.002502, 64.0], [113.018898, 50.0], [113.0233, 999.0], [115.002602, 54.0], [117.018501, 74.0], [124.177803, 37.0], [127.959602, 39.0], [131.034302, 44.0], [160.207199, 44.0], [167.195694, 41.0], [167.921906, 43.0], [169.902802, 36.0], [175.0242, 82.0], [181.110992, 38.0], [182.711395, 50.0], [195.434998, 37.0], [197.482697, 46.0], [218.487305, 52.0], [218.497604, 504.0], [301.761993, 37.0], [348.030914, 43.0], [363.304291, 46.0], [384.349609, 42.0], [529.454407, 41.0], [529.504395, 39.0], [557.453979, 43.0], [649.875427, 49.0], [702.516174, 633.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 17.8182 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.838000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:QC_mix_NEG_3:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348490", "EXTRACTSCAN": "26951", "SCANS": "26951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-7930000000-b2ffde5a05a96f4cc4aa"}, "peaks": [[52.578098, 41.0], [57.034801, 111.0], [59.014198, 109.0], [59.126499, 42.0], [71.014198, 91.0], [81.225998, 44.0], [85.023399, 65.0], [85.0298, 999.0], [89.024803, 153.0], [92.928299, 81.0], [101.941704, 106.0], [102.943901, 50.0], [125.873802, 87.0], [126.8741, 203.0], [127.870903, 295.0], [128.871399, 530.0], [129.019501, 52.0], [133.014999, 121.0], [146.933594, 116.0], [162.839706, 67.0], [163.841507, 176.0], [164.849106, 179.0], [164.987396, 46.0], [165.033798, 54.0], [191.020096, 93.0], [208.824402, 204.0], [208.900101, 77.0], [209.029205, 276.0], [209.081207, 198.0], [209.122299, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:205060 (delta mass: 147.0906 Da; putative annotation: N/A; putative formula: C7H9N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:2991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348491", "EXTRACTSCAN": "26952", "SCANS": "26952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0490000000-316d3cadc3f32da31765"}, "peaks": [[67.0336, 73.0], [81.032204, 80.0], [84.044296, 82.0], [110.031898, 187.0], [112.052299, 47.0], [128.039307, 201.0], [131.090195, 153.0], [142.061905, 159.0], [178.083298, 119.0], [196.100296, 156.0], [213.128494, 845.0], [239.114395, 378.0], [257.11441, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 32.0259 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:11134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348492", "EXTRACTSCAN": "26953", "SCANS": "26953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0560-9732000000-92a94c480275d0c1b8fb"}, "peaks": [[56.006199, 41.0], [57.359001, 43.0], [57.6157, 44.0], [60.9128, 61.0], [62.2481, 44.0], [64.856499, 52.0], [65.033096, 45.0], [65.116501, 44.0], [71.443398, 62.0], [82.141296, 47.0], [83.050003, 999.0], [84.053398, 72.0], [89.660301, 51.0], [91.9133, 93.0], [93.0345, 319.0], [97.057999, 59.0], [102.9487, 181.0], [104.959702, 57.0], [106.265503, 48.0], [107.101402, 56.0], [109.029404, 93.0], [119.137901, 63.0], [121.029503, 233.0], [134.045105, 54.0], [146.774506, 61.0], [146.938705, 398.0], [165.055603, 59.0], [170.602402, 58.0], [174.807907, 54.0], [189.091904, 213.0], [190.928497, 84.0], [205.087097, 339.0], [209.118195, 186.0], [217.322205, 56.0], [221.117996, 157.0], [295.135315, 60.0], [297.075806, 54.0], [327.124115, 218.0], [327.160004, 88.0], [327.217499, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 46.0409 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_0_1_neg:scan:1473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348493", "EXTRACTSCAN": "26954", "SCANS": "26954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdk-0900000000-d874b6c1a21714e304ef"}, "peaks": [[73.497002, 35.0], [87.137901, 26.0], [97.0392, 82.0], [99.176697, 11.0], [101.159698, 30.0], [109.117104, 14.0], [110.117996, 19.0], [111.173203, 10.0], [113.095398, 32.0], [115.004601, 10.0], [125.119598, 59.0], [125.874298, 37.0], [127.029999, 99.0], [131.090103, 66.0], [133.057693, 26.0], [135.088699, 77.0], [137.066406, 25.0], [139.108795, 18.0], [143.130707, 30.0], [146.259796, 11.0], [147.857407, 12.0], [153.115402, 507.0], [154.086502, 30.0], [155.067703, 138.0], [156.001099, 13.0], [157.131607, 63.0], [169.057907, 94.0], [170.175507, 18.0], [171.048798, 560.0], [172.072006, 21.0], [173.059601, 20.0], [179.0569, 29.0], [183.109894, 26.0], [186.097794, 12.0], [187.093704, 13.0], [188.852707, 13.0], [195.041397, 44.0], [196.355698, 39.0], [197.060104, 999.0], [214.087494, 133.0], [215.119598, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 494.1196 Da; putative annotation: N/A; putative formula: C23H22N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348494", "EXTRACTSCAN": "26955", "SCANS": "26955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-0f7599ece740969203e3"}, "peaks": [[71.012001, 12.0], [72.991699, 96.0], [109.027901, 38.0], [123.043701, 22.0], [133.028305, 65.0], [135.0439, 434.0], [135.054398, 14.0], [136.047302, 20.0], [137.022797, 13.0], [145.028305, 21.0], [149.023102, 34.0], [149.059494, 27.0], [151.038406, 21.0], [160.015396, 25.0], [161.023193, 999.0], [161.059402, 14.0], [162.026703, 37.0], [163.0392, 17.0], [175.038696, 17.0], [177.0186, 17.0], [178.026794, 13.0], [179.033798, 239.0], [180.038696, 22.0], [187.039001, 25.0], [193.049301, 16.0], [197.044601, 235.0], [197.062805, 12.0], [198.048096, 19.0], [229.719894, 11.0], [241.049896, 24.0], [243.064896, 51.0], [255.065399, 28.0], [255.102707, 12.0], [267.066406, 17.0], [271.098511, 23.0], [293.046295, 11.0], [295.059509, 53.0], [297.077087, 38.0], [311.057007, 16.0], [323.057312, 13.0], [341.065796, 33.0], [359.077606, 56.0], [409.070709, 11.0], [736.562195, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(3-Methoxyphenyl)propionic acid (delta mass: 234.0531 Da; putative annotation: N/A; putative formula: C12H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_32a_NEG:scan:3461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348495", "EXTRACTSCAN": "26956", "SCANS": "26956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0900000000-0b29079ad31473a97e81"}, "peaks": [[78.9179, 18.0], [79.9562, 18.0], [80.915703, 22.0], [80.964104, 20.0], [93.0336, 18.0], [96.959099, 19.0], [99.924896, 35.0], [119.049103, 62.0], [120.056999, 999.0], [121.064903, 125.0], [133.065002, 251.0], [135.080597, 929.0], [161.060104, 158.0], [162.067001, 14.0], [179.070694, 129.0], [221.663803, 17.0], [253.159897, 215.0], [328.883209, 32.0], [349.074585, 42.0], [384.872009, 13.0], [412.866699, 15.0], [413.034698, 16.0], [413.151794, 18.0], [413.202393, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 687.2785 Da; putative annotation: N/A; putative formula: C28H51NO14P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1028.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:5040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348496", "EXTRACTSCAN": "26957", "SCANS": "26957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1911001000-2d7b64d78290a6d2a888"}, "peaks": [[59.0116, 18.0], [71.011299, 12.0], [72.014397, 12.0], [73.028099, 52.0], [83.010902, 12.0], [89.021301, 105.0], [97.026199, 45.0], [98.029602, 23.0], [101.022903, 163.0], [102.022598, 34.0], [113.0215, 18.0], [115.041397, 12.0], [119.029198, 58.0], [125.019699, 12.0], [143.033401, 116.0], [144.036896, 49.0], [149.046997, 12.0], [161.044098, 999.0], [162.047897, 291.0], [163.046005, 43.0], [179.054596, 548.0], [180.058304, 112.0], [181.064896, 12.0], [221.068405, 12.0], [263.072113, 77.0], [264.078308, 138.0], [281.091003, 23.0], [282.090912, 18.0], [283.08551, 12.0], [323.098999, 12.0], [324.107697, 12.0], [341.109711, 176.0], [342.109711, 160.0], [343.108612, 74.0], [344.111603, 29.0], [623.203125, 12.0], [625.225586, 12.0], [626.216919, 18.0], [683.22168, 43.0], [684.243286, 77.0], [685.243591, 82.0], [686.240906, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Robustaside A (delta mass: 118.0423 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:15548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348497", "EXTRACTSCAN": "26958", "SCANS": "26958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-b8ee4b39da3369636214"}, "peaks": [[117.033401, 195.0], [118.036598, 17.0], [119.049103, 157.0], [120.052299, 14.0], [143.049194, 17.0], [145.028503, 999.0], [146.031799, 100.0], [163.0392, 150.0], [164.042603, 15.0], [185.060196, 30.0], [187.039703, 17.0], [227.071106, 150.0], [228.075104, 23.0], [269.046295, 10.0], [307.082703, 272.0], [308.08609, 43.0], [535.162476, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 50.0361 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348498", "EXTRACTSCAN": "26959", "SCANS": "26959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-8900000000-70c8360cd532a7e533cf"}, "peaks": [[72.9916, 21.0], [73.028, 152.0], [81.033096, 46.0], [83.012299, 40.0], [87.007301, 999.0], [97.028099, 138.0], [99.007301, 120.0], [99.043701, 100.0], [101.023102, 38.0], [111.007401, 126.0], [112.986603, 27.0], [115.038696, 84.0], [125.023102, 864.0], [127.002403, 11.0], [129.054306, 37.0], [131.0336, 11.0], [143.033798, 99.0], [145.013107, 45.0], [157.049606, 26.0], [159.0289, 30.0], [169.013199, 91.0], [187.024002, 157.0], [219.050507, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 236.1379 Da; putative annotation: N/A; putative formula: C10H16N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:8996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348499", "EXTRACTSCAN": "26960", "SCANS": "26960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-5920600000-4f2f933f95041cdd9396"}, "peaks": [[55.017502, 33.0], [59.012299, 378.0], [61.986698, 25.0], [67.1493, 22.0], [71.012199, 52.0], [74.023102, 27.0], [78.957603, 197.0], [83.012199, 56.0], [89.022797, 75.0], [96.967903, 67.0], [98.793297, 25.0], [100.038696, 527.0], [101.023003, 124.0], [101.783096, 22.0], [112.0383, 45.0], [113.022102, 23.0], [119.033501, 113.0], [120.776901, 24.0], [124.005402, 31.0], [126.999702, 109.0], [141.015396, 255.0], [142.018402, 63.0], [152.993698, 100.0], [166.6754, 24.0], [191.142303, 72.0], [210.110596, 24.0], [210.929001, 49.0], [211.094193, 31.0], [216.2939, 27.0], [217.001495, 72.0], [220.442093, 22.0], [224.128006, 32.0], [235.132202, 93.0], [253.142807, 142.0], [414.211914, 35.0], [456.157501, 67.0], [456.220886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 222.0418 Da; putative annotation: N/A; putative formula: C7H15N2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D147_NEG:scan:1339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348500", "EXTRACTSCAN": "26961", "SCANS": "26961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6904000000-d8d4385eef6e2ce6f064"}, "peaks": [[52.2267, 24.0], [53.5378, 24.0], [67.085602, 25.0], [67.2304, 32.0], [70.953201, 25.0], [71.013298, 178.0], [72.016602, 36.0], [72.992302, 37.0], [75.008003, 111.0], [85.028999, 408.0], [86.032097, 117.0], [87.008003, 76.0], [87.3181, 27.0], [89.023903, 32.0], [95.013397, 176.0], [95.843201, 30.0], [96.016403, 76.0], [97.0401, 57.0], [98.043198, 40.0], [99.008003, 174.0], [100.011398, 86.0], [103.002998, 54.0], [110.035103, 50.0], [111.038696, 26.0], [113.023804, 756.0], [114.027199, 445.0], [115.0028, 39.0], [117.018402, 56.0], [126.030197, 125.0], [127.033401, 38.0], [129.018402, 43.0], [158.219101, 24.0], [175.023804, 152.0], [176.027298, 130.0], [182.056396, 123.0], [183.059296, 93.0], [194.934097, 28.0], [359.091003, 999.0], [361.096802, 59.0], [397.064789, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_24:scan:881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348501", "EXTRACTSCAN": "26962", "SCANS": "26962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0091001000-198b5958ee5ad10d4c94"}, "peaks": [[55.693802, 23.0], [60.629601, 21.0], [73.827904, 23.0], [77.882401, 22.0], [79.131104, 22.0], [89.457199, 28.0], [113.0233, 33.0], [116.973701, 20.0], [255.027405, 36.0], [283.024994, 266.0], [284.031708, 45.0], [298.047913, 999.0], [298.082214, 50.0], [299.055603, 375.0], [314.042297, 55.0], [321.038086, 155.0], [385.104492, 25.0], [623.161011, 191.0], [664.171814, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 414.3498 Da; putative annotation: N/A; putative formula: C28H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:2731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348502", "EXTRACTSCAN": "26963", "SCANS": "26963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g1-7900010000-b59884d8b69b6d2d5475"}, "peaks": [[51.028, 30.0], [57.033001, 49.0], [59.012299, 293.0], [67.007599, 30.0], [70.2966, 32.0], [71.012199, 160.0], [72.9916, 182.0], [73.027901, 40.0], [75.007301, 353.0], [77.434196, 30.0], [85.028, 524.0], [87.007401, 95.0], [88.334, 36.0], [89.022697, 57.0], [90.060997, 42.0], [95.012604, 184.0], [99.007401, 197.0], [103.002197, 103.0], [105.017799, 363.0], [112.9842, 165.0], [113.023003, 999.0], [115.002403, 71.0], [115.790604, 43.0], [117.017799, 135.0], [127.047302, 33.0], [128.0681, 35.0], [128.956696, 35.0], [129.018097, 64.0], [149.059402, 557.0], [156.096893, 41.0], [165.850494, 34.0], [175.023895, 137.0], [202.955002, 38.0], [220.844894, 41.0], [243.702194, 41.0], [310.937805, 38.0], [350.320892, 36.0], [398.317108, 71.0], [413.341705, 137.0], [589.369995, 438.0], [589.456482, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 544.3243 Da; putative annotation: N/A; putative formula: C41H40N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:4553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348503", "EXTRACTSCAN": "26964", "SCANS": "26964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9451000000-20b90d325cac3b5faeb3"}, "peaks": [[52.481602, 17.0], [54.953999, 16.0], [58.203701, 16.0], [58.856899, 16.0], [59.013901, 675.0], [67.461998, 17.0], [69.034698, 22.0], [70.430298, 17.0], [71.0103, 37.0], [71.013901, 404.0], [73.029503, 71.0], [83.013802, 27.0], [85.029503, 71.0], [87.008904, 77.0], [89.024498, 396.0], [91.459702, 26.0], [97.029503, 59.0], [99.008904, 34.0], [101.024498, 310.0], [104.878601, 23.0], [113.024597, 177.0], [119.035202, 135.0], [125.024597, 80.0], [131.0345, 28.0], [143.035599, 57.0], [143.487106, 20.0], [149.0448, 23.0], [161.045197, 63.0], [179.056595, 29.0], [221.067398, 26.0], [235.082901, 87.0], [244.659103, 27.0], [263.0784, 26.0], [279.233185, 999.0], [397.135315, 222.0], [415.146912, 125.0], [645.783386, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 318.1114 Da; putative annotation: N/A; putative formula: C18H22OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_D2:scan:665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348504", "EXTRACTSCAN": "26965", "SCANS": "26965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9510000000-9505725fd4d5285dbb40"}, "peaks": [[59.0131, 794.0], [71.013397, 807.0], [71.016602, 124.0], [76.515503, 119.0], [85.029404, 172.0], [89.0242, 999.0], [89.1717, 107.0], [91.905701, 112.0], [94.828598, 110.0], [101.024101, 137.0], [113.024101, 111.0], [125.024498, 582.0], [131.035095, 154.0], [142.963303, 111.0], [143.033905, 149.0], [149.045502, 148.0], [161.045807, 149.0], [168.042801, 316.0], [183.066193, 169.0], [222.481705, 121.0], [248.520401, 110.0], [293.089386, 183.0], [355.468994, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TRICARBALLYLIC ACID (delta mass: 166.0832 Da; putative annotation: N/A; putative formula: C3H6N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-rf:scan:6510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348505", "EXTRACTSCAN": "26966", "SCANS": "26966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9420000000-ad654de2ac51d68360e8"}, "peaks": [[59.010399, 131.0], [61.983501, 65.0], [68.822197, 56.0], [69.031097, 999.0], [71.011497, 261.0], [71.457497, 56.0], [73.0271, 65.0], [73.8992, 56.0], [81.192902, 65.0], [85.020897, 65.0], [86.776703, 56.0], [87.041298, 839.0], [89.024498, 65.0], [97.0215, 56.0], [112.671898, 56.0], [113.018204, 131.0], [116.0746, 56.0], [116.722, 56.0], [116.9925, 56.0], [117.206902, 56.0], [119.036797, 65.0], [120.567398, 56.0], [121.038498, 56.0], [123.041298, 56.0], [125.026001, 65.0], [129.030197, 56.0], [131.026993, 56.0], [149.018402, 56.0], [157.005905, 196.0], [165.061096, 56.0], [167.027893, 56.0], [172.959106, 56.0], [175.042801, 56.0], [176.931503, 56.0], [187.101105, 56.0], [197.077103, 56.0], [203.034393, 56.0], [209.088593, 56.0], [219.000595, 56.0], [221.062393, 65.0], [237.139694, 56.0], [240.994598, 56.0], [248.981598, 56.0], [253.076508, 65.0], [258.902588, 65.0], [260.120605, 56.0], [280.892395, 56.0], [281.252899, 196.0], [289.701508, 56.0], [341.123291, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 270.0866 Da; putative annotation: N/A; putative formula: C12H10N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348506", "EXTRACTSCAN": "26967", "SCANS": "26967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-8920000000-58a6d733aa871dc9ed93"}, "peaks": [[58.284, 20.0], [59.012402, 175.0], [71.012604, 212.0], [73.641899, 25.0], [80.963997, 27.0], [89.023201, 808.0], [92.661797, 40.0], [95.664001, 26.0], [101.023499, 45.0], [113.023102, 33.0], [125.034401, 999.0], [131.033997, 121.0], [149.044693, 127.0], [158.212097, 26.0], [223.073807, 191.0], [241.082993, 149.0], [265.492615, 23.0], [314.412689, 27.0], [385.724792, 32.0], [419.205414, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 136.9636 Da; putative annotation: N/A; putative formula: N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Final:scan:9573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348507", "EXTRACTSCAN": "26968", "SCANS": "26968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4492000000-65185920691d8308b2ca"}, "peaks": [[50.4533, 43.0], [51.340302, 46.0], [60.126202, 49.0], [62.814499, 54.0], [65.467499, 52.0], [70.824997, 50.0], [78.817703, 51.0], [91.774803, 55.0], [91.914001, 167.0], [96.231499, 54.0], [100.1502, 53.0], [100.606201, 48.0], [105.080498, 55.0], [119.3451, 57.0], [120.092598, 53.0], [122.952202, 59.0], [150.720093, 60.0], [171.056198, 58.0], [172.103302, 51.0], [174.019302, 64.0], [192.029999, 74.0], [220.3564, 60.0], [285.003815, 999.0], [286.007904, 119.0], [306.062988, 63.0], [328.993286, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Caffeoylquinic acid (delta mass: 198.0082 Da; putative annotation: N/A; putative formula: C8H7O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:2741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348508", "EXTRACTSCAN": "26969", "SCANS": "26969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0900000000-46880784d5847be9d0d2"}, "peaks": [[71.012299, 23.0], [93.032997, 98.0], [111.043404, 31.0], [135.043793, 376.0], [137.022903, 57.0], [155.0336, 41.0], [161.023407, 45.0], [173.044403, 999.0], [179.033905, 648.0], [191.055099, 265.0], [191.072205, 12.0], [203.034195, 34.0], [353.087708, 141.0], [515.120117, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 343.1267 Da; putative annotation: N/A; putative formula: C15H21NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Top-T3-3-E047_IR002__176:scan:4095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348509", "EXTRACTSCAN": "26970", "SCANS": "26970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06si-5902000000-8174f3d7fa7c81e055db"}, "peaks": [[59.0121, 573.0], [64.462196, 66.0], [71.012199, 376.0], [89.022797, 141.0], [101.022797, 237.0], [113.023003, 113.0], [119.048897, 70.0], [133.695999, 57.0], [151.060806, 102.0], [163.038895, 322.0], [180.065704, 999.0], [233.514404, 75.0], [313.113708, 498.0], [418.675903, 70.0], [469.746887, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 238.1932 Da; putative annotation: 5-oxopentadecanoic acid CollisionEnergy:205060; putative formula: C15H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348510", "EXTRACTSCAN": "26971", "SCANS": "26971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9201100000-aeb4ac3232aebfe2a9a4"}, "peaks": [[53.363201, 15.0], [54.7509, 15.0], [55.017502, 26.0], [57.033001, 21.0], [59.012501, 684.0], [70.812401, 33.0], [71.012398, 494.0], [72.016602, 13.0], [72.048798, 15.0], [72.9916, 35.0], [73.027802, 70.0], [74.023102, 65.0], [78.060303, 15.0], [79.955704, 22.0], [83.012199, 30.0], [85.023804, 13.0], [85.028198, 121.0], [88.127701, 14.0], [89.023003, 999.0], [89.028702, 34.0], [95.012497, 27.0], [96.492401, 16.0], [99.007103, 17.0], [101.017303, 18.0], [101.023003, 240.0], [111.0793, 16.0], [111.4916, 15.0], [113.023003, 153.0], [119.033501, 138.0], [125.095703, 19.0], [141.090607, 18.0], [143.033295, 26.0], [159.028305, 19.0], [161.044601, 86.0], [161.055496, 16.0], [171.100403, 22.0], [179.053299, 46.0], [181.017395, 15.0], [185.116501, 21.0], [201.111603, 21.0], [220.741302, 16.0], [236.503098, 17.0], [255.195602, 109.0], [325.200989, 41.0], [327.217102, 199.0], [343.212891, 105.0], [345.225189, 32.0], [387.255005, 46.0], [417.19101, 23.0], [417.248688, 565.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acuminoside (delta mass: 56.0264 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Ctrl1:scan:6898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348511", "EXTRACTSCAN": "26972", "SCANS": "26972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-6e7608c554f64fed573b"}, "peaks": [[52.5798, 10.0], [57.033001, 14.0], [59.012199, 999.0], [66.843903, 10.0], [71.0121, 197.0], [73.027702, 52.0], [75.007004, 29.0], [83.012299, 24.0], [84.949997, 11.0], [85.027901, 67.0], [87.007103, 61.0], [87.043701, 14.0], [89.022598, 83.0], [92.190697, 35.0], [95.012199, 16.0], [96.857201, 10.0], [96.958702, 26.0], [97.027901, 12.0], [97.827904, 12.0], [99.007202, 30.0], [99.043503, 11.0], [101.022797, 148.0], [101.059402, 12.0], [111.0438, 11.0], [113.022903, 151.0], [119.033798, 44.0], [119.048203, 26.0], [120.012703, 11.0], [120.0513, 12.0], [125.022797, 18.0], [143.033707, 19.0], [160.015305, 23.0], [161.022507, 14.0], [161.044296, 61.0], [163.038803, 20.0], [164.042801, 19.0], [165.054306, 16.0], [175.039001, 40.0], [179.1073, 17.0], [193.048904, 23.0], [241.5914, 12.0], [249.061996, 12.0], [297.116791, 13.0], [327.095215, 15.0], [341.140503, 17.0], [399.239502, 41.0], [417.25, 64.0], [503.212891, 26.0], [503.281189, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epinephrine (delta mass: 129.0867 Da; putative annotation: N/A; putative formula: CH7N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project10_P_A_QC_NIST_L_007_Neg_24May18_Lola-WCSH7804:scan:5184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348512", "EXTRACTSCAN": "26973", "SCANS": "26973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0090000000-f0201c73730ae0e7797a"}, "peaks": [[182.088593, 59.0], [209.196701, 51.0], [224.103195, 340.0], [229.091293, 754.0], [240.495407, 67.0], [248.100403, 61.0], [249.309006, 117.0], [251.102493, 307.0], [252.253998, 161.0], [265.331909, 125.0], [266.106812, 152.0], [269.0578, 121.0], [275.058014, 93.0], [293.172089, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 329.1344 Da; putative annotation: N/A; putative formula: C13H23N5OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D6_Tomato:scan:897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348513", "EXTRACTSCAN": "26974", "SCANS": "26974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8261090000-9b217288a4fb7fa55a4b"}, "peaks": [[57.033501, 11.0], [59.013302, 326.0], [60.016499, 26.0], [61.987499, 35.0], [71.013199, 341.0], [72.016296, 40.0], [73.028603, 29.0], [85.029198, 57.0], [89.024399, 107.0], [89.028999, 11.0], [93.034103, 16.0], [97.029404, 37.0], [101.0243, 89.0], [113.024597, 33.0], [115.0401, 77.0], [116.043701, 15.0], [119.034897, 13.0], [131.070801, 37.0], [163.075699, 33.0], [174.956802, 11.0], [199.077606, 33.0], [200.080505, 24.0], [211.076904, 132.0], [212.080795, 132.0], [213.089798, 58.0], [214.096695, 40.0], [220.1129, 16.0], [221.119904, 11.0], [241.086594, 78.0], [242.091797, 92.0], [244.072906, 12.0], [245.077896, 16.0], [251.108002, 10.0], [252.111206, 12.0], [268.105713, 15.0], [271.098389, 81.0], [272.100891, 102.0], [327.124512, 46.0], [328.126312, 142.0], [346.138214, 41.0], [507.191101, 85.0], [508.188385, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 350.1416 Da; putative annotation: N/A; putative formula: C18H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096871_n:scan:1005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348514", "EXTRACTSCAN": "26975", "SCANS": "26975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7910000000-da899ffb579c42c1d1f6"}, "peaks": [[57.0331, 193.0], [59.012402, 928.0], [71.012299, 264.0], [75.922401, 87.0], [85.028, 178.0], [89.022903, 209.0], [91.903198, 160.0], [97.999603, 128.0], [99.0438, 292.0], [101.023201, 174.0], [102.7677, 100.0], [113.023598, 137.0], [119.033302, 114.0], [123.044098, 110.0], [125.0233, 188.0], [125.059502, 138.0], [130.649796, 86.0], [133.678101, 98.0], [143.070801, 167.0], [151.038406, 127.0], [155.019806, 80.0], [157.085999, 999.0], [161.044296, 154.0], [165.056107, 109.0], [167.034607, 165.0], [175.097, 184.0], [202.215302, 86.0], [221.359894, 98.0], [278.010895, 87.0], [299.150513, 98.0], [333.217407, 104.0], [469.144714, 113.0], [492.097687, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 150.0253 Da; putative annotation: N/A; putative formula: C7H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:4291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348515", "EXTRACTSCAN": "26976", "SCANS": "26976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-406a05b3ad33a0bfd456"}, "peaks": [[51.154701, 19.0], [57.161098, 18.0], [65.271202, 19.0], [68.459, 20.0], [68.570297, 20.0], [83.291199, 19.0], [87.436699, 20.0], [92.059998, 21.0], [95.263496, 21.0], [100.366501, 20.0], [112.985703, 92.0], [123.045197, 98.0], [126.434502, 22.0], [129.321701, 22.0], [135.030106, 182.0], [135.041397, 21.0], [135.045197, 999.0], [135.0504, 35.0], [136.048599, 93.0], [153.019196, 30.0], [153.055603, 71.0], [153.132904, 21.0], [164.071793, 34.0], [165.040604, 32.0], [167.035004, 101.0], [168.038498, 22.0], [197.045303, 129.0], [262.669312, 24.0], [290.333313, 22.0], [315.071808, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 124.1613 Da; putative annotation: N/A; putative formula: C10H20O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Fa:scan:945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348516", "EXTRACTSCAN": "26977", "SCANS": "26977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-8900000000-e9073d500112fb8d0e88"}, "peaks": [[57.034, 92.0], [58.0373, 24.0], [59.013302, 488.0], [60.016701, 83.0], [61.017502, 33.0], [71.013397, 209.0], [72.0168, 56.0], [72.992699, 52.0], [73.029099, 40.0], [75.0084, 344.0], [76.011703, 57.0], [77.012497, 35.0], [83.013397, 24.0], [85.029198, 818.0], [86.032501, 289.0], [87.008499, 152.0], [87.033096, 59.0], [88.011803, 42.0], [89.0242, 113.0], [90.027496, 32.0], [95.013702, 237.0], [96.017097, 116.0], [99.008698, 316.0], [100.0121, 122.0], [101.013, 34.0], [103.003601, 86.0], [104.007004, 20.0], [105.008003, 17.0], [111.009102, 19.0], [113.024498, 999.0], [114.027802, 525.0], [115.003899, 66.0], [115.028702, 159.0], [116.007103, 26.0], [117.019402, 148.0], [118.022797, 61.0], [119.0233, 20.0], [121.066002, 579.0], [122.069298, 558.0], [123.072098, 61.0], [129.019394, 85.0], [130.022797, 46.0], [157.014404, 21.0], [175.024796, 69.0], [176.028, 65.0], [177.029099, 36.0], [201.022903, 94.0], [298.101288, 102.0], [299.10321, 54.0], [299.186096, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 194.1673 Da; putative annotation: N/A; putative formula: C13H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_L:scan:1156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348517", "EXTRACTSCAN": "26978", "SCANS": "26978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9723000000-07b50a983fcb2e5a1593"}, "peaks": [[55.018299, 19.0], [57.033901, 120.0], [59.013199, 12.0], [71.013298, 67.0], [83.013603, 46.0], [85.029099, 999.0], [86.032303, 11.0], [87.008598, 15.0], [93.0345, 13.0], [95.013496, 85.0], [97.028999, 12.0], [112.986198, 11.0], [113.024498, 454.0], [113.032097, 20.0], [129.019608, 70.0], [141.001495, 133.0], [142.005005, 19.0], [142.997406, 45.0], [157.014008, 75.0], [164.927307, 103.0], [174.957199, 39.0], [178.9935, 21.0], [198.059402, 91.0], [198.998306, 12.0], [199.062607, 11.0], [205.008499, 64.0], [211.171402, 12.0], [216.990402, 59.0], [225.015198, 12.0], [232.915405, 13.0], [236.997101, 16.0], [244.984299, 109.0], [245.023499, 15.0], [264.990204, 74.0], [284.997894, 13.0], [300.092896, 65.0], [301.094696, 39.0], [301.201385, 10.0], [369.190613, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 416.1528 Da; putative annotation: N/A; putative formula: C21H28N4O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348518", "EXTRACTSCAN": "26979", "SCANS": "26979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-6910070000-6397cfc9effc9d1327c0"}, "peaks": [[57.033501, 15.0], [59.012699, 101.0], [71.012802, 184.0], [72.991997, 16.0], [73.028297, 14.0], [75.007599, 51.0], [83.012703, 10.0], [85.028397, 207.0], [87.007698, 61.0], [89.0233, 68.0], [95.012802, 67.0], [99.007698, 55.0], [101.0233, 34.0], [103.002502, 14.0], [113.0233, 553.0], [115.002403, 17.0], [117.018204, 15.0], [129.018097, 20.0], [131.033905, 58.0], [149.044495, 19.0], [151.060196, 261.0], [157.013199, 20.0], [173.044601, 86.0], [175.023895, 92.0], [191.055603, 42.0], [203.054993, 17.0], [215.055496, 10.0], [217.059402, 14.0], [221.065903, 11.0], [245.065903, 16.0], [263.076202, 16.0], [265.09259, 51.0], [283.103088, 62.0], [317.0867, 26.0], [415.145813, 28.0], [573.165771, 13.0], [591.177124, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(.beta.-D-Glucopyranosyloxy)benzyl 3-(.beta.-D-glucopyranosyloxy)-2-(((2Z)-3-(4-hydroxyphenyl)prop-2-enoyl)oxy)-3-methylbutanoate (delta mass: 67.9881 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348519", "EXTRACTSCAN": "26980", "SCANS": "26980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-3970100000-eb5969b4baaae4a2279d"}, "peaks": [[51.0257, 31.0], [58.388901, 39.0], [59.012501, 265.0], [66.198799, 44.0], [71.012497, 87.0], [89.023102, 224.0], [101.023003, 196.0], [113.0233, 53.0], [119.033699, 129.0], [140.5121, 49.0], [145.028397, 999.0], [150.370102, 58.0], [153.904205, 46.0], [163.039001, 164.0], [185.022705, 65.0], [186.730103, 44.0], [189.091293, 190.0], [217.086502, 862.0], [283.0578, 120.0], [295.103699, 575.0], [296.237091, 46.0], [441.140686, 314.0], [709.232422, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloridzin - 40.0 eV (delta mass: 57.9587 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:15810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348520", "EXTRACTSCAN": "26981", "SCANS": "26981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1960100000-5720a849077b49884f6e"}, "peaks": [[55.741402, 10.0], [57.974201, 38.0], [61.9869, 70.0], [63.0317, 10.0], [77.134697, 10.0], [81.033096, 76.0], [83.012299, 25.0], [93.033203, 78.0], [119.048798, 90.0], [123.0438, 294.0], [125.023201, 154.0], [125.768402, 12.0], [126.026497, 15.0], [146.964905, 28.0], [149.0233, 22.0], [151.002396, 21.0], [167.033997, 864.0], [167.048599, 26.0], [168.037598, 37.0], [179.034195, 87.0], [189.055801, 22.0], [191.131104, 15.0], [203.838593, 14.0], [248.050797, 16.0], [273.046387, 23.0], [273.076904, 999.0], [273.107391, 33.0], [274.080505, 194.0], [331.035889, 153.0], [332.037994, 21.0], [347.250793, 13.0], [435.1297, 119.0], [436.131805, 19.0], [493.088104, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cyclopenol (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-27:scan:802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348521", "EXTRACTSCAN": "26982", "SCANS": "26982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0930000000-2cb2c6c756620247ef71"}, "peaks": [[59.931099, 45.0], [102.035004, 15.0], [103.919998, 49.0], [121.029297, 999.0], [122.032799, 67.0], [133.029404, 74.0], [136.910004, 13.0], [137.0242, 76.0], [146.938293, 43.0], [159.056, 284.0], [159.068893, 13.0], [160.059097, 15.0], [161.870499, 47.0], [174.955597, 155.0], [175.050903, 739.0], [175.849792, 27.0], [176.054306, 63.0], [177.066696, 180.0], [177.091904, 27.0], [178.070297, 12.0], [183.912796, 30.0], [187.051804, 34.0], [189.865707, 13.0], [190.929306, 10.0], [193.860794, 45.0], [203.045807, 39.0], [217.860199, 111.0], [218.867996, 47.0], [221.082306, 26.0], [223.063293, 73.0], [224.071594, 90.0], [235.871597, 15.0], [236.879303, 11.0], [238.086899, 265.0], [239.091095, 30.0], [252.066406, 140.0], [253.069397, 16.0], [263.081787, 11.0], [263.865509, 25.0], [265.098907, 30.0], [266.081787, 166.0], [267.085907, 16.0], [274.048004, 40.0], [281.093109, 25.0], [309.087311, 154.0], [310.091492, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 238.1203 Da; putative annotation: N/A; putative formula: C13H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348522", "EXTRACTSCAN": "26983", "SCANS": "26983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0as0-6290100000-3a18e1b1928d11d1cecc"}, "peaks": [[50.160999, 22.0], [51.104099, 22.0], [57.034401, 103.0], [59.0112, 36.0], [59.013901, 573.0], [59.283798, 22.0], [67.018898, 30.0], [70.631699, 24.0], [71.013901, 441.0], [73.029503, 86.0], [74.976799, 27.0], [78.959099, 64.0], [83.013901, 45.0], [85.029602, 194.0], [89.024498, 763.0], [90.450302, 28.0], [91.4618, 35.0], [96.969704, 35.0], [99.008904, 29.0], [99.025902, 25.0], [101.024399, 193.0], [113.024696, 125.0], [119.034698, 34.0], [122.089897, 26.0], [125.060303, 29.0], [130.443695, 27.0], [139.076706, 113.0], [161.045105, 54.0], [167.071396, 32.0], [170.539703, 27.0], [179.706604, 27.0], [182.037201, 77.0], [183.045502, 138.0], [183.102707, 167.0], [185.024796, 50.0], [211.039398, 47.0], [225.113403, 74.0], [227.035294, 999.0], [233.066895, 51.0], [251.077393, 658.0], [255.003693, 24.0], [255.030106, 762.0], [255.4207, 34.0], [284.03299, 709.0], [285.042389, 143.0], [287.150909, 41.0], [417.0849, 257.0], [417.176392, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 163.5563 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.612000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:4894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348523", "EXTRACTSCAN": "26984", "SCANS": "26984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9300000000-8ad8ce29c40c591ce21a"}, "peaks": [[41.002602, 59.0], [43.018299, 89.0], [44.0196, 30.0], [44.995602, 119.0], [55.016499, 30.0], [56.0238, 30.0], [56.996799, 59.0], [59.011101, 999.0], [60.014, 119.0], [69.032799, 59.0], [71.013199, 569.0], [71.8041, 30.0], [72.017403, 419.0], [72.809097, 30.0], [73.026299, 714.0], [74.0326, 148.0], [75.031097, 30.0], [80.019699, 30.0], [81.032402, 89.0], [82.036201, 59.0], [83.012802, 148.0], [84.0159, 89.0], [85.028801, 89.0], [86.030899, 30.0], [87.007401, 89.0], [89.0233, 599.0], [90.025902, 172.0], [95.012199, 30.0], [97.028297, 373.0], [98.030403, 180.0], [101.022301, 687.0], [102.026199, 409.0], [113.023697, 187.0], [114.025497, 119.0], [115.043701, 59.0], [116.037697, 59.0], [119.034599, 89.0], [120.0411, 30.0], [125.017403, 30.0], [126.026604, 30.0], [131.035706, 119.0], [132.036606, 59.0], [144.036102, 59.0], [149.041, 30.0], [161.046707, 59.0], [162.046997, 59.0], [179.057404, 30.0], [180.061096, 30.0], [221.058899, 59.0], [222.071396, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-4-methoxybenzoic acid (delta mass: 14.0146 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096893_n:scan:462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348524", "EXTRACTSCAN": "26985", "SCANS": "26985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-067r-1900000000-fdabbc2374d59f6cc11e"}, "peaks": [[59.012402, 445.0], [83.023598, 31.0], [92.992401, 48.0], [93.032997, 12.0], [93.069702, 12.0], [95.048798, 20.0], [107.048798, 12.0], [109.028099, 128.0], [109.064598, 80.0], [112.984299, 74.0], [119.048897, 80.0], [121.028198, 117.0], [122.036102, 59.0], [123.0438, 14.0], [135.044006, 73.0], [136.015503, 12.0], [136.982498, 124.0], [137.022995, 20.0], [137.059601, 634.0], [138.053497, 27.0], [138.063797, 32.0], [148.015305, 15.0], [152.916397, 27.0], [166.026093, 999.0], [167.029495, 52.0], [180.923798, 11.0], [180.973007, 20.0], [181.013901, 13.0], [181.049805, 685.0], [181.084793, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Bis(3,4-dihydroxyphenyl)-4-(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,4-dihydro-2H,14H-8,14-methanochromeno[7,8-d][1,3]benzodioxocine-3,5,11,13,15-pentol (delta mass: 2.9896 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "866.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090891:PF5_ESI_R-2-A_MS2_AC8-22_M1_1-10_01_4322:scan:1650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348525", "EXTRACTSCAN": "26986", "SCANS": "26986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0190830100-be02be43b2dcee3e8b8e"}, "peaks": [[125.027, 94.0], [137.026703, 80.0], [149.025696, 25.0], [161.027496, 131.0], [245.082199, 31.0], [272.234802, 26.0], [279.246613, 33.0], [285.046997, 256.0], [286.047089, 62.0], [287.058014, 158.0], [288.053802, 55.0], [289.076202, 999.0], [290.083008, 159.0], [298.703613, 28.0], [299.059113, 251.0], [300.063507, 31.0], [304.665985, 33.0], [323.447601, 30.0], [341.554291, 35.0], [346.386414, 24.0], [380.735107, 29.0], [382.005188, 25.0], [405.083893, 28.0], [407.079407, 132.0], [411.077301, 896.0], [412.081787, 286.0], [413.084412, 47.0], [425.097198, 71.0], [447.080688, 107.0], [448.073303, 29.0], [450.094696, 26.0], [451.103607, 241.0], [452.111115, 82.0], [541.084778, 49.0], [554.134216, 33.0], [559.096924, 131.0], [560.088318, 78.0], [573.106201, 239.0], [574.105774, 55.0], [575.119202, 74.0], [577.142029, 36.0], [595.928406, 31.0], [693.125488, 81.0], [694.137878, 43.0], [695.123413, 31.0], [711.138489, 205.0], [712.151001, 93.0], [863.183899, 128.0], [864.185913, 34.0], [865.182007, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bio2_000792 CollisionEnergy:102040 (delta mass: 67.8906 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098483_n:scan:1822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348526", "EXTRACTSCAN": "26987", "SCANS": "26987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-0920300000-520684df38adb75e584a"}, "peaks": [[51.597, 11.0], [56.339298, 11.0], [57.9478, 12.0], [59.012199, 59.0], [65.0047, 13.0], [66.148003, 12.0], [81.128899, 12.0], [96.958397, 65.0], [115.041702, 14.0], [121.027901, 42.0], [126.903603, 999.0], [133.028305, 20.0], [134.035995, 152.0], [149.059494, 514.0], [152.994202, 16.0], [158.036301, 64.0], [173.044403, 15.0], [173.059494, 310.0], [177.967697, 14.0], [198.413605, 14.0], [202.026001, 24.0], [217.049896, 254.0], [218.930603, 192.0], [220.672195, 14.0], [277.202698, 15.0], [292.104004, 21.0], [301.145111, 29.0], [315.255493, 18.0], [367.118805, 55.0], [374.991089, 21.0], [375.185913, 31.0], [376.968506, 63.0], [389.26889, 20.0], [435.009705, 733.0], [435.207703, 51.0], [435.319702, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 670.539 Da; putative annotation: N/A; putative formula: C40H78O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.564000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348527", "EXTRACTSCAN": "26988", "SCANS": "26988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01px-6590000000-5e2342cc75eb51d9f048"}, "peaks": [[59.012798, 213.0], [59.927299, 20.0], [68.994499, 35.0], [71.012802, 162.0], [72.991997, 23.0], [75.007797, 62.0], [81.976097, 21.0], [83.012604, 24.0], [83.992798, 20.0], [84.818001, 23.0], [85.028503, 687.0], [86.032097, 38.0], [87.007698, 42.0], [89.023499, 26.0], [95.013, 173.0], [99.007797, 98.0], [100.932899, 23.0], [103.0028, 70.0], [109.318398, 19.0], [112.984802, 56.0], [113.014099, 33.0], [113.023399, 999.0], [114.026901, 68.0], [115.003502, 25.0], [115.919998, 45.0], [125.0242, 25.0], [143.033997, 22.0], [175.024002, 105.0], [221.721603, 55.0], [241.188599, 33.0], [241.217194, 999.0], [242.220596, 157.0], [255.233002, 113.0], [272.035309, 29.0], [281.937988, 22.0], [283.264404, 793.0], [284.267792, 154.0], [297.279388, 114.0], [333.857086, 22.0], [455.022095, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU024954 5,5-Dimethylbarbituric acid|5,5-dimethyl-1,3-diazinane-2,4,6-trione (delta mass: 500.0725 Da; putative annotation: N/A; putative formula: C24H16N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:4678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348528", "EXTRACTSCAN": "26989", "SCANS": "26989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9410000000-5fa6d16b967c264149f1"}, "peaks": [[57.975201, 32.0], [64.006203, 49.0], [65.014, 19.0], [65.9981, 999.0], [66.729698, 14.0], [76.944504, 16.0], [79.0299, 174.0], [82.807701, 15.0], [88.249901, 15.0], [97.016701, 19.0], [98.024696, 24.0], [109.004402, 24.0], [110.0121, 65.0], [115.134102, 15.0], [121.029297, 110.0], [125.035599, 79.0], [128.6203, 14.0], [140.022598, 62.0], [142.972595, 61.0], [155.046097, 135.0], [164.950394, 26.0], [171.023193, 24.0], [172.010696, 20.0], [176.227203, 17.0], [201.012299, 19.0], [207.358902, 107.0], [218.183594, 17.0], [221.261993, 18.0], [424.57489, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid (delta mass: 158.0579 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E33_NEG:scan:3918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348529", "EXTRACTSCAN": "26990", "SCANS": "26990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-9620000000-e7fbfd41679d6bffbb98"}, "peaks": [[57.570202, 41.0], [63.155701, 43.0], [65.651199, 45.0], [66.030296, 60.0], [66.0336, 999.0], [66.241699, 47.0], [67.624001, 49.0], [69.930099, 201.0], [81.3993, 49.0], [86.063904, 39.0], [96.778603, 91.0], [110.023201, 170.0], [157.101196, 51.0], [180.101898, 828.0], [197.022507, 61.0], [224.092499, 100.0], [268.085114, 62.0], [268.162598, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Luteolin 7-glucuronide (delta mass: 150.0311 Da; putative annotation: N/A; putative formula: C2H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348530", "EXTRACTSCAN": "26991", "SCANS": "26991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6590000000-ab6a04f75fc319c83308"}, "peaks": [[57.033199, 27.0], [59.012501, 91.0], [71.012398, 51.0], [72.991699, 21.0], [75.007401, 46.0], [85.028, 269.0], [87.007301, 29.0], [89.023003, 39.0], [95.012398, 80.0], [99.007401, 87.0], [103.002197, 23.0], [113.023003, 321.0], [115.001999, 14.0], [117.017998, 38.0], [129.017899, 21.0], [135.043701, 15.0], [139.002594, 11.0], [149.023193, 124.0], [152.010193, 14.0], [175.023697, 33.0], [213.054703, 10.0], [239.034393, 16.0], [267.029785, 16.0], [285.040009, 999.0], [286.043488, 48.0], [435.072296, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 147.9938 Da; putative annotation: N/A; putative formula: C5HN4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348531", "EXTRACTSCAN": "26992", "SCANS": "26992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1691000000-6bafc8899657f1770924"}, "peaks": [[59.0144, 61.0], [62.292301, 17.0], [71.014603, 45.0], [72.6092, 18.0], [83.014198, 28.0], [96.993401, 19.0], [98.917702, 18.0], [99.009499, 23.0], [100.040398, 31.0], [111.009697, 29.0], [114.949699, 56.0], [126.950996, 32.0], [129.020096, 132.0], [130.944794, 56.0], [135.205505, 19.0], [142.947296, 23.0], [144.045807, 33.0], [144.961304, 99.0], [146.940796, 25.0], [154.946106, 32.0], [156.960297, 102.0], [164.873505, 16.0], [170.942505, 44.0], [171.945999, 25.0], [173.082993, 33.0], [184.953903, 44.0], [187.052994, 63.0], [188.949799, 44.0], [198.935898, 35.0], [216.982407, 29.0], [229.018997, 64.0], [241.063599, 49.0], [243.114105, 19.0], [289.03949, 168.0], [291.055511, 999.0], [291.118103, 21.0], [291.140289, 30.0], [335.0513, 45.0], [335.174713, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 462.3706 Da; putative annotation: N/A; putative formula: C29H50O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.395000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098339_n:scan:1911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348532", "EXTRACTSCAN": "26993", "SCANS": "26993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7900002000-ca5cdd07c40aa7de3efb"}, "peaks": [[57.032902, 48.0], [59.009499, 23.0], [59.012299, 323.0], [71.009201, 15.0], [71.012299, 200.0], [72.991402, 31.0], [73.027802, 24.0], [75.007202, 304.0], [76.852402, 12.0], [79.955902, 13.0], [85.028, 561.0], [87.007202, 102.0], [89.022903, 79.0], [95.012299, 187.0], [96.958702, 20.0], [99.007301, 237.0], [101.022903, 24.0], [103.002197, 80.0], [111.006599, 14.0], [112.983704, 12.0], [113.022903, 999.0], [115.002197, 62.0], [116.263496, 13.0], [117.017998, 96.0], [121.027603, 15.0], [125.095802, 53.0], [126.903503, 20.0], [129.0177, 82.0], [149.097, 14.0], [157.013306, 38.0], [163.075195, 779.0], [171.101105, 21.0], [175.023697, 150.0], [187.097107, 30.0], [194.164001, 12.0], [209.078201, 65.0], [209.117905, 14.0], [223.096207, 23.0], [224.248596, 15.0], [225.113007, 17.0], [265.148102, 39.0], [347.188995, 16.0], [349.116486, 14.0], [446.343109, 16.0], [461.364105, 111.0], [491.911194, 15.0], [503.751404, 15.0], [545.446472, 15.0], [619.389221, 21.0], [637.396606, 708.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 86.0726 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:SSA-20200510_neg_1:scan:1113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348533", "EXTRACTSCAN": "26994", "SCANS": "26994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-3930000000-d0cf252f9c1f226391b2"}, "peaks": [[81.032997, 35.0], [83.048599, 91.0], [85.027802, 45.0], [87.043602, 35.0], [95.048599, 96.0], [96.958504, 999.0], [97.027901, 55.0], [97.064301, 53.0], [99.007301, 32.0], [107.048599, 50.0], [109.028, 43.0], [109.064301, 106.0], [111.043602, 66.0], [113.022903, 34.0], [113.059303, 33.0], [121.064499, 45.0], [123.043602, 56.0], [123.080101, 117.0], [125.059196, 83.0], [127.075203, 51.0], [133.064697, 48.0], [133.101105, 40.0], [135.080093, 110.0], [137.059296, 87.0], [138.999802, 219.0], [139.075104, 40.0], [149.096207, 43.0], [151.039001, 43.0], [151.075104, 217.0], [151.111496, 376.0], [153.015701, 138.0], [153.091202, 53.0], [159.101196, 76.0], [163.075195, 41.0], [167.031403, 74.0], [167.069901, 58.0], [167.106598, 48.0], [171.065094, 136.0], [177.055893, 34.0], [177.091003, 253.0], [177.126099, 37.0], [179.069199, 95.0], [181.047806, 65.0], [195.065399, 136.0], [195.101807, 610.0], [195.137802, 44.0], [221.081207, 88.0], [239.057205, 391.0], [239.092194, 843.0], [239.126907, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 80.026 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:1650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348534", "EXTRACTSCAN": "26995", "SCANS": "26995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0axs-7910000000-2fe6a987d913a789be6d"}, "peaks": [[59.012501, 999.0], [67.017502, 166.0], [68.996803, 100.0], [69.033096, 182.0], [69.7733, 398.0], [71.012398, 537.0], [73.028297, 101.0], [85.028503, 96.0], [89.023102, 186.0], [93.033302, 132.0], [95.012299, 180.0], [96.780502, 124.0], [97.028198, 92.0], [101.023003, 277.0], [113.023201, 133.0], [115.699799, 87.0], [121.028099, 121.0], [121.064301, 135.0], [123.043503, 136.0], [124.579002, 84.0], [127.038498, 691.0], [135.043503, 110.0], [137.023193, 188.0], [138.016693, 82.0], [139.001694, 101.0], [153.054092, 148.0], [165.018295, 312.0], [165.054199, 270.0], [179.033005, 89.0], [181.070694, 176.0], [188.931198, 88.0], [195.065002, 552.0], [199.089401, 81.0], [239.054993, 194.0], [250.335007, 79.0], [255.278793, 84.0], [258.63739, 100.0], [271.063293, 101.0], [388.516815, 106.0], [389.108795, 198.0], [421.131287, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 347.1325 Da; putative annotation: N/A; putative formula: C13H21N3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:4917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348535", "EXTRACTSCAN": "26996", "SCANS": "26996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-a6143eaf62bf5b98a29f"}, "peaks": [[59.0131, 11.0], [71.011703, 18.0], [73.027199, 11.0], [89.021599, 25.0], [97.027901, 46.0], [101.021797, 128.0], [102.027199, 14.0], [113.024803, 11.0], [115.035698, 11.0], [119.0326, 14.0], [143.033707, 121.0], [144.037201, 25.0], [160.548798, 11.0], [161.044296, 999.0], [162.046295, 235.0], [163.046097, 11.0], [179.054703, 311.0], [180.060303, 84.0], [263.076508, 41.0], [264.080414, 29.0], [265.079407, 11.0], [281.088409, 11.0], [282.095398, 11.0], [341.106689, 81.0], [342.114502, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 72.032 Da; putative annotation: N/A; putative formula: C2H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC02_Hilic_neg:scan:5375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348536", "EXTRACTSCAN": "26997", "SCANS": "26997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-d7be4b8c762544fc2e26"}, "peaks": [[61.986599, 35.0], [71.014999, 85.0], [82.030602, 122.0], [84.046204, 21.0], [88.039803, 58.0], [99.052399, 67.0], [107.025597, 81.0], [109.038902, 211.0], [111.029503, 24.0], [114.053902, 12.0], [115.003799, 180.0], [126.051201, 63.0], [127.049202, 999.0], [128.035507, 133.0], [138.037399, 40.0], [146.958801, 54.0], [147.892197, 41.0], [153.065704, 21.0], [155.084396, 223.0], [156.949295, 28.0], [174.058197, 59.0], [178.919998, 15.0], [180.947495, 106.0], [183.135498, 114.0], [199.066193, 95.0], [199.083206, 32.0], [207.033905, 121.0], [224.867493, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 442.2001 Da; putative annotation: N/A; putative formula: C26H34O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348537", "EXTRACTSCAN": "26998", "SCANS": "26998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9713150000-a0d1e225328d543d457b"}, "peaks": [[59.012299, 808.0], [63.054001, 22.0], [69.033203, 48.0], [71.012299, 186.0], [72.991699, 43.0], [73.028, 142.0], [81.033203, 34.0], [85.028198, 146.0], [89.022903, 211.0], [91.862801, 22.0], [91.867302, 27.0], [94.753899, 22.0], [95.012497, 351.0], [95.049004, 95.0], [101.023003, 243.0], [103.038696, 155.0], [112.984497, 29.0], [113.023399, 50.0], [119.033798, 79.0], [122.879303, 23.0], [127.039497, 40.0], [137.060196, 28.0], [145.049103, 33.0], [147.080795, 79.0], [153.402405, 22.0], [159.080902, 37.0], [163.060394, 50.0], [177.090897, 171.0], [191.070694, 687.0], [203.1073, 59.0], [204.078995, 34.0], [219.064697, 38.0], [221.081894, 112.0], [229.349899, 22.0], [255.138306, 33.0], [299.129303, 27.0], [323.201111, 29.0], [333.185486, 44.0], [341.216492, 23.0], [351.197205, 87.0], [351.24469, 26.0], [367.175598, 476.0], [377.17511, 48.0], [395.186707, 150.0], [419.207001, 68.0], [463.198303, 219.0], [497.25769, 47.0], [515.263184, 174.0], [541.24469, 102.0], [559.254822, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 127.105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Al.pr._1-D,2_01_16807:scan:734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348538", "EXTRACTSCAN": "26999", "SCANS": "26999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1790000000-94e4282bcf692fd2fdf5"}, "peaks": [[57.4151, 60.0], [62.222198, 52.0], [74.708298, 63.0], [81.158203, 71.0], [93.279999, 76.0], [123.080399, 233.0], [140.350906, 86.0], [141.990997, 177.0], [143.578506, 76.0], [146.144806, 67.0], [151.068405, 76.0], [153.163895, 63.0], [156.990494, 65.0], [157.057999, 63.0], [163.1129, 270.0], [164.050293, 78.0], [169.507996, 69.0], [169.879105, 45.0], [174.7686, 58.0], [179.104797, 47.0], [179.783905, 65.0], [185.945694, 63.0], [188.0755, 80.0], [195.007004, 73.0], [199.876007, 80.0], [201.004807, 60.0], [204.182007, 69.0], [205.093094, 153.0], [207.110199, 263.0], [207.613297, 65.0], [208.102402, 67.0], [211.029694, 63.0], [215.408005, 71.0], [216.053894, 58.0], [218.061401, 73.0], [225.115204, 999.0], [226.119797, 121.0], [227.0383, 65.0], [241.077896, 63.0], [244.7034, 43.0], [259.050812, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 167.0222 Da; putative annotation: N/A; putative formula: C2H2N9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_20NEG:scan:5506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348539", "EXTRACTSCAN": "27000", "SCANS": "27000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0497000000-a791964621d8a439829d"}, "peaks": [[50.962101, 10.0], [78.919502, 47.0], [80.917503, 64.0], [146.962204, 15.0], [156.930695, 40.0], [158.928802, 24.0], [166.067398, 16.0], [167.071198, 101.0], [174.957397, 28.0], [183.013901, 190.0], [184.022003, 66.0], [184.925903, 24.0], [186.923599, 26.0], [193.055298, 13.0], [195.066696, 105.0], [197.029205, 12.0], [215.053299, 11.0], [216.019699, 15.0], [223.172195, 10.0], [229.030899, 14.0], [230.035294, 51.0], [231.043503, 148.0], [266.017303, 87.0], [266.85141, 110.0], [267.020813, 999.0], [267.19989, 17.0], [292.831085, 15.0], [310.841614, 145.0], [311.010712, 21.0], [311.171814, 971.0], [311.189392, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 168.188 Da; putative annotation: N/A; putative formula: C12H24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE75:scan:5702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348540", "EXTRACTSCAN": "27001", "SCANS": "27001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-2900000000-05231e0c9ee7561b8a5c"}, "peaks": [[57.5173, 16.0], [64.779404, 15.0], [65.002899, 58.0], [66.955002, 15.0], [67.018501, 83.0], [68.997902, 31.0], [69.034302, 91.0], [71.013603, 33.0], [72.992798, 44.0], [77.729797, 17.0], [78.011002, 55.0], [79.0186, 24.0], [79.9571, 78.0], [81.0345, 26.0], [82.005699, 17.0], [83.013802, 70.0], [91.468597, 14.0], [95.013802, 58.0], [95.952202, 32.0], [96.583298, 17.0], [96.960098, 292.0], [96.993301, 14.0], [97.029404, 79.0], [106.005898, 116.0], [107.013901, 24.0], [110.000999, 67.0], [111.008698, 418.0], [111.013, 28.0], [123.008698, 226.0], [124.016502, 345.0], [125.0243, 999.0], [127.0037, 185.0], [136.9879, 259.0], [139.003601, 455.0], [140.011398, 650.0], [153.4272, 15.0], [154.998596, 32.0], [169.014099, 51.0], [177.943405, 15.0], [212.607193, 14.0], [221.472504, 16.0], [232.026993, 17.0], [232.730103, 16.0], [292.651001, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 6.3755 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S047:scan:12105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348541", "EXTRACTSCAN": "27002", "SCANS": "27002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0690000000-2c20563790bf14246544"}, "peaks": [[119.048599, 50.0], [120.019897, 60.0], [124.040802, 122.0], [135.044601, 349.0], [137.097595, 130.0], [151.114304, 146.0], [153.127304, 45.0], [163.113403, 233.0], [169.122803, 320.0], [170.131699, 191.0], [173.056305, 72.0], [181.0914, 173.0], [181.125, 319.0], [182.039902, 50.0], [182.124695, 25.0], [195.1073, 77.0], [213.078598, 121.0], [213.090805, 108.0], [213.113205, 999.0], [213.128799, 55.0], [213.1586, 80.0], [213.995895, 54.0], [214.117096, 200.0], [215.004898, 295.0], [215.128296, 639.0], [216.120193, 215.0], [216.998001, 27.0], [217.102005, 80.0], [218.088104, 228.0], [219.068497, 54.0], [219.125702, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 288.1566 Da; putative annotation: N/A; putative formula: C18H26O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348542", "EXTRACTSCAN": "27003", "SCANS": "27003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1953010000-233c20db49f82a96c692"}, "peaks": [[59.0168, 37.0], [71.0131, 14.0], [73.033401, 26.0], [83.014603, 107.0], [101.025703, 46.0], [113.0243, 21.0], [130.090607, 12.0], [132.020203, 14.0], [133.029007, 91.0], [134.0354, 12.0], [135.042892, 20.0], [143.029495, 12.0], [159.026398, 40.0], [160.540604, 14.0], [161.023407, 999.0], [161.043594, 147.0], [161.074097, 17.0], [162.025208, 38.0], [179.035294, 46.0], [206.050095, 16.0], [221.060593, 10.0], [233.102798, 58.0], [248.052307, 12.0], [250.259094, 12.0], [250.360992, 20.0], [251.112396, 795.0], [251.165298, 26.0], [252.113007, 14.0], [255.316406, 11.0], [293.122009, 17.0], [317.124603, 14.0], [323.095612, 67.0], [335.134613, 268.0], [336.140015, 19.0], [341.112305, 44.0], [367.081787, 34.0], [383.124115, 104.0], [384.133209, 17.0], [425.146515, 10.0], [468.245789, 15.0], [527.134827, 29.0], [587.166626, 147.0], [629.154297, 17.0], [629.180115, 102.0], [629.283203, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,5E)-3,5,7-Trimethylocta-2,5-dienedioic acid (delta mass: 27.9933 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:3213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348543", "EXTRACTSCAN": "27004", "SCANS": "27004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-716f80a598abbea6c78d"}, "peaks": [[99.081497, 38.0], [123.118103, 33.0], [139.112701, 37.0], [151.076294, 18.0], [151.113098, 32.0], [154.992798, 15.0], [167.107803, 999.0], [177.092194, 19.0], [178.993896, 17.0], [193.087006, 66.0], [195.066299, 15.0], [195.101593, 45.0], [211.097595, 157.0], [238.998596, 21.0], [239.057404, 30.0], [239.092499, 78.0], [239.129196, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 102.07 Da; putative annotation: N/A; putative formula: C4H11N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep1_5uL:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348544", "EXTRACTSCAN": "27005", "SCANS": "27005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-9232000000-410c3d697c6f94baef08"}, "peaks": [[52.255501, 50.0], [52.374699, 54.0], [57.594898, 52.0], [62.080101, 65.0], [69.033096, 57.0], [71.012802, 130.0], [78.9179, 256.0], [78.957901, 307.0], [80.915901, 158.0], [80.964302, 69.0], [85.028702, 107.0], [87.007698, 177.0], [89.023598, 84.0], [92.9272, 148.0], [94.924301, 91.0], [96.959099, 999.0], [96.968803, 132.0], [98.060204, 82.0], [98.955101, 121.0], [101.023697, 129.0], [110.975098, 267.0], [113.024399, 86.0], [127.774902, 62.0], [138.970093, 92.0], [152.996002, 64.0], [158.934402, 70.0], [162.839096, 82.0], [170.046097, 75.0], [190.283295, 71.0], [206.790497, 94.0], [215.353897, 66.0], [216.086899, 63.0], [218.867905, 194.0], [240.877594, 128.0], [241.005798, 69.0], [250.740707, 96.0], [253.5513, 79.0], [259.016602, 74.0], [281.758606, 107.0], [287.927399, 212.0], [289.9245, 103.0], [325.115997, 105.0], [361.044189, 422.0], [361.087402, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 202.1396 Da; putative annotation: N/A; putative formula: C11H22OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:4_1_clavu_M_SAMPLE_OE_5-Media_7_A4_Neg:scan:2134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348545", "EXTRACTSCAN": "27006", "SCANS": "27006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-3900000000-c8e93fe215a184312245"}, "peaks": [[74.0233, 13.0], [80.049103, 18.0], [81.033096, 88.0], [82.028397, 488.0], [82.036499, 30.0], [82.952599, 122.0], [83.0317, 134.0], [84.007797, 14.0], [84.043999, 46.0], [84.949699, 191.0], [85.028099, 64.0], [85.047501, 14.0], [86.023399, 13.0], [86.031403, 14.0], [88.039101, 16.0], [92.049103, 53.0], [93.052498, 23.0], [94.028397, 144.0], [95.031799, 52.0], [98.0233, 37.0], [98.059502, 25.0], [107.0364, 51.0], [108.044197, 999.0], [109.028198, 24.0], [109.041199, 25.0], [109.047501, 483.0], [110.023499, 40.0], [110.0597, 41.0], [111.026802, 16.0], [111.043701, 13.0], [111.063103, 20.0], [112.039001, 291.0], [113.042397, 95.0], [114.054497, 18.0], [116.070396, 13.0], [124.039101, 69.0], [125.042397, 39.0], [126.054703, 59.0], [127.058296, 23.0], [128.033997, 14.0], [136.039093, 995.0], [137.042603, 603.0], [139.087006, 15.0], [198.039902, 115.0], [199.043396, 77.0], [209.117294, 20.0], [217.123398, 26.0], [244.156296, 14.0], [251.128601, 19.0], [400.232391, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3'-monophosphate (delta mass: 305.0409 Da; putative annotation: Cytidine 5'-monophosphate; putative formula: C9H12N3O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348546", "EXTRACTSCAN": "27007", "SCANS": "27007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005a-9410000000-c0b4add2329434fefece"}, "peaks": [[78.957603, 999.0], [96.968201, 914.0], [110.0345, 34.0], [134.046005, 715.0], [135.049103, 11.0], [158.924301, 69.0], [174.979095, 26.0], [192.989899, 35.0], [211.000504, 283.0], [214.012604, 33.0], [272.95639, 28.0], [304.03479, 19.0], [322.044098, 58.0], [328.044006, 24.0], [346.054901, 21.0], [384.00061, 17.0], [571.134888, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 634.2598 Da; putative annotation: Crocin 3; putative formula: C32H42O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348547", "EXTRACTSCAN": "27008", "SCANS": "27008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9600000510-a6e1337235db08844b84"}, "peaks": [[57.033798, 30.0], [59.0131, 393.0], [61.9655, 20.0], [64.412697, 22.0], [71.013199, 324.0], [71.057701, 27.0], [72.992203, 22.0], [73.028801, 57.0], [75.450699, 25.0], [83.013397, 27.0], [85.029099, 106.0], [86.374802, 54.0], [87.008102, 33.0], [89.024002, 312.0], [91.888496, 36.0], [91.893204, 32.0], [95.013603, 40.0], [101.0243, 275.0], [104.389297, 27.0], [107.357903, 27.0], [113.024498, 223.0], [119.035103, 115.0], [125.0242, 76.0], [143.035004, 66.0], [149.045593, 27.0], [161.045898, 54.0], [174.850601, 29.0], [179.0569, 125.0], [193.952393, 28.0], [221.066406, 138.0], [406.693695, 29.0], [562.875671, 28.0], [615.281372, 87.0], [676.694824, 28.0], [775.794922, 31.0], [777.339905, 999.0], [813.316101, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 294.1467 Da; putative annotation: Thymol-beta-D-glucoside; putative formula: C16H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:3979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348548", "EXTRACTSCAN": "27009", "SCANS": "27009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9510000000-46a2be1d50164b905475"}, "peaks": [[51.5788, 77.0], [51.989899, 72.0], [52.710999, 78.0], [55.0327, 67.0], [59.012501, 888.0], [69.033302, 92.0], [70.501503, 132.0], [70.504799, 160.0], [71.012497, 999.0], [71.878502, 82.0], [73.028, 116.0], [75.007401, 79.0], [85.028099, 115.0], [85.219498, 81.0], [89.023003, 789.0], [89.288002, 82.0], [99.924698, 119.0], [101.023003, 242.0], [107.311897, 69.0], [111.447899, 73.0], [113.022903, 97.0], [116.927101, 121.0], [125.022697, 322.0], [131.033203, 138.0], [149.0439, 161.0], [149.095596, 976.0], [158.679398, 90.0], [163.0755, 207.0], [191.054199, 134.0], [216.184906, 76.0], [229.004898, 89.0], [233.065598, 304.0], [286.252899, 90.0], [293.088013, 290.0], [311.149811, 111.0], [351.025208, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 199.1939 Da; putative annotation: N/A; putative formula: C12H25NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_NonsmokersUrine:scan:5491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348549", "EXTRACTSCAN": "27010", "SCANS": "27010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-3901000000-1079e082cca25ac1c910"}, "peaks": [[52.5536, 57.0], [59.0135, 143.0], [62.479, 65.0], [71.013702, 155.0], [85.029297, 393.0], [90.382896, 63.0], [92.065498, 100.0], [94.687798, 66.0], [95.013901, 89.0], [98.268204, 75.0], [103.003998, 80.0], [113.024399, 999.0], [114.027603, 296.0], [144.077393, 79.0], [175.024994, 177.0], [193.034897, 204.0], [193.963501, 73.0], [194.037903, 134.0], [197.118393, 499.0], [198.122406, 753.0], [318.479095, 79.0], [357.971497, 108.0], [366.53891, 94.0], [374.163696, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Jasminoside (delta mass: 550.1604 Da; putative annotation: N/A; putative formula: C26H31O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1099.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E2_BE2_01_3268:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348550", "EXTRACTSCAN": "27011", "SCANS": "27011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-0930000000-872b362ba9b6cc0a9c63"}, "peaks": [[89.025299, 12.0], [101.021797, 15.0], [113.0243, 28.0], [117.034897, 39.0], [119.050003, 22.0], [121.029297, 29.0], [135.043503, 11.0], [145.029099, 264.0], [147.044601, 172.0], [149.060394, 20.0], [151.075302, 12.0], [161.0242, 23.0], [161.048203, 14.0], [163.040497, 34.0], [165.019394, 66.0], [177.055893, 999.0], [178.058395, 28.0], [179.058105, 51.0], [195.067001, 170.0], [221.046097, 657.0], [222.048904, 69.0], [237.075104, 16.0], [401.110687, 69.0], [549.161377, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380361-01![(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 652.2366 Da; putative annotation: N/A; putative formula: C31H40O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1273.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_GG11_01_3062:scan:330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348551", "EXTRACTSCAN": "27012", "SCANS": "27012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-069a-0693001000-a1cb972ec443bdef89cc"}, "peaks": [[101.019302, 27.0], [119.049599, 128.0], [134.039505, 32.0], [138.332108, 26.0], [145.028198, 415.0], [147.051895, 31.0], [149.072601, 19.0], [161.067505, 56.0], [163.039902, 383.0], [164.043594, 23.0], [175.035797, 157.0], [177.060699, 113.0], [178.060303, 24.0], [178.993301, 30.0], [181.319305, 19.0], [189.093002, 234.0], [190.097, 37.0], [191.068298, 50.0], [193.050003, 175.0], [195.061493, 41.0], [205.048599, 376.0], [206.058197, 38.0], [207.060394, 53.0], [235.061493, 662.0], [236.070496, 17.0], [238.068893, 20.0], [248.991898, 22.0], [249.012604, 29.0], [253.043304, 25.0], [259.032013, 25.0], [265.069885, 999.0], [278.110901, 27.0], [281.063904, 16.0], [295.083099, 268.0], [295.142395, 112.0], [299.028107, 64.0], [307.077087, 48.0], [307.098999, 51.0], [324.7052, 25.0], [325.091888, 627.0], [350.977386, 28.0], [355.107086, 224.0], [356.110687, 25.0], [541.237183, 32.0], [621.237793, 174.0], [622.23999, 69.0], [638.774719, 14.0], [651.214722, 36.0], [652.264587, 20.0], [1112.970825, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 93.1414 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project02_P1_A_2950a9b9-04c0-475f-9843-eac6a7f21c65_L_026_NEG_29Mar17_Lola-WCSH7906:scan:216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348552", "EXTRACTSCAN": "27013", "SCANS": "27013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0190000000-9a0599f0bbda394a08ee"}, "peaks": [[86.991501, 33.0], [111.121201, 72.0], [112.972, 28.0], [129.195404, 18.0], [139.052399, 48.0], [149.228302, 54.0], [154.999405, 24.0], [170.677399, 24.0], [183.074905, 36.0], [185.0392, 25.0], [188.0401, 41.0], [193.095398, 58.0], [193.719299, 35.0], [197.119003, 33.0], [205.148697, 62.0], [213.1465, 50.0], [215.117096, 58.0], [218.026993, 82.0], [222.990402, 62.0], [226.167404, 91.0], [229.142593, 28.0], [237.297607, 119.0], [239.256195, 38.0], [241.107101, 31.0], [248.255707, 36.0], [249.314407, 121.0], [251.101898, 37.0], [253.325897, 48.0], [255.095901, 21.0], [265.079498, 70.0], [266.294891, 23.0], [267.158295, 999.0], [268.125885, 30.0], [269.249115, 100.0], [273.049896, 78.0], [275.180298, 194.0], [279.227295, 66.0], [281.355408, 41.0], [283.239502, 279.0], [293.373505, 836.0], [301.10611, 21.0], [311.154297, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 207.0534 Da; putative annotation: N/A; putative formula: C10H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348553", "EXTRACTSCAN": "27014", "SCANS": "27014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-7923000000-02dd22a5d488efe0b77e"}, "peaks": [[59.012798, 661.0], [61.987301, 278.0], [66.033897, 58.0], [71.012802, 745.0], [73.028397, 249.0], [74.023697, 479.0], [83.012901, 78.0], [85.028503, 295.0], [87.007797, 233.0], [88.039398, 235.0], [89.023499, 313.0], [99.007797, 114.0], [101.023399, 823.0], [113.023399, 351.0], [115.002701, 215.0], [116.070602, 58.0], [124.039497, 65.0], [127.050797, 132.0], [128.034393, 381.0], [132.029495, 96.0], [138.054901, 62.0], [146.0448, 67.0], [151.063202, 90.0], [152.070801, 999.0], [159.029602, 58.0], [161.044998, 141.0], [164.070908, 122.0], [166.087296, 93.0], [172.097305, 94.0], [178.086594, 199.0], [185.056396, 174.0], [187.108597, 60.0], [188.071198, 62.0], [196.062103, 136.0], [206.082001, 539.0], [224.093506, 105.0], [229.119995, 69.0], [240.135605, 69.0], [242.151199, 290.0], [243.133301, 146.0], [286.093811, 86.0], [286.140198, 86.0], [314.124908, 384.0], [314.1698, 98.0], [340.106598, 231.0], [340.148712, 72.0], [340.187012, 195.0], [358.113708, 602.0], [358.158112, 202.0], [358.201385, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 608.2684 Da; putative annotation: N/A; putative formula: C41H40N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:10431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348554", "EXTRACTSCAN": "27015", "SCANS": "27015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6920000000-f286c5fc3a1073ecfa3d"}, "peaks": [[52.854599, 40.0], [59.013199, 374.0], [60.124401, 44.0], [60.226799, 45.0], [60.2747, 45.0], [64.669403, 43.0], [67.142899, 48.0], [71.013397, 297.0], [72.889503, 49.0], [74.512604, 41.0], [78.127197, 48.0], [83.212097, 42.0], [84.980797, 43.0], [85.029198, 70.0], [85.553902, 43.0], [87.008698, 93.0], [87.576202, 47.0], [89.024101, 361.0], [101.0242, 330.0], [108.575996, 44.0], [110.759201, 57.0], [113.024597, 210.0], [117.970596, 55.0], [119.035004, 82.0], [119.390297, 47.0], [125.024399, 124.0], [131.035004, 50.0], [135.045303, 60.0], [161.0457, 87.0], [165.128693, 208.0], [169.014404, 94.0], [180.545593, 51.0], [183.138901, 999.0], [184.142593, 149.0], [203.143997, 50.0], [221.067093, 81.0], [224.251099, 55.0], [227.128296, 235.0], [228.043594, 164.0], [235.082397, 49.0], [300.999207, 107.0], [311.88559, 54.0], [378.906891, 58.0], [390.803101, 61.0], [408.462311, 53.0], [451.388, 56.0], [456.811005, 53.0], [472.86319, 68.0], [642.734314, 53.0], [718.207275, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 548.53 Da; putative annotation: N/A; putative formula: C34H69N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.586000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348555", "EXTRACTSCAN": "27016", "SCANS": "27016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7900010500-f9a70e8d21dc0fdeb4bc"}, "peaks": [[59.0126, 375.0], [60.0158, 10.0], [71.012604, 254.0], [72.016098, 16.0], [87.007401, 32.0], [89.023201, 569.0], [90.026703, 41.0], [101.0233, 425.0], [102.026398, 38.0], [113.023399, 209.0], [114.027, 17.0], [119.033997, 294.0], [120.037804, 22.0], [131.034195, 51.0], [143.034195, 100.0], [144.038101, 22.0], [149.045197, 29.0], [161.0448, 142.0], [162.049103, 24.0], [179.055405, 196.0], [180.058807, 33.0], [279.231293, 53.0], [280.235809, 30.0], [281.247803, 26.0], [282.251007, 19.0], [283.261993, 27.0], [284.266693, 22.0], [305.248596, 19.0], [306.248993, 33.0], [307.254608, 23.0], [564.530823, 34.0], [565.537598, 158.0], [727.594116, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 660.4116 Da; putative annotation: N/A; putative formula: C44H56N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.468000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:3756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348556", "EXTRACTSCAN": "27017", "SCANS": "27017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-5940000000-09869cfe038ef5d1a2d6"}, "peaks": [[59.012798, 518.0], [61.117802, 42.0], [61.120998, 41.0], [61.196701, 50.0], [62.777699, 46.0], [69.033699, 71.0], [71.012802, 323.0], [73.028603, 57.0], [80.964203, 60.0], [82.519501, 45.0], [85.028603, 85.0], [87.007896, 83.0], [89.023499, 309.0], [97.064796, 46.0], [97.222099, 43.0], [101.023499, 269.0], [113.023499, 187.0], [116.363602, 45.0], [116.367599, 44.0], [119.033997, 118.0], [123.080597, 198.0], [125.023598, 130.0], [125.059799, 75.0], [141.0914, 299.0], [143.034393, 56.0], [143.070602, 999.0], [145.783203, 44.0], [158.081802, 58.0], [161.044998, 98.0], [176.270493, 56.0], [179.055603, 77.0], [179.179306, 44.0], [185.081604, 158.0], [187.097397, 82.0], [201.112396, 56.0], [202.108505, 299.0], [203.091995, 104.0], [221.066803, 53.0], [235.082504, 94.0], [255.233093, 736.0], [256.236389, 77.0], [267.197998, 43.0], [271.227295, 44.0], [276.836914, 41.0], [303.499298, 78.0], [303.517487, 43.0], [397.135712, 184.0], [415.146393, 62.0], [573.219971, 41.0], [839.466003, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 141.9232 Da; putative annotation: N/A; putative formula: O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_NonsmokersUrine:scan:6357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348557", "EXTRACTSCAN": "27018", "SCANS": "27018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-3900000000-6371c9c3c5655f9c625e"}, "peaks": [[57.034401, 19.0], [59.013599, 147.0], [70.521599, 14.0], [70.537903, 13.0], [71.013802, 81.0], [72.992996, 30.0], [75.008698, 93.0], [85.029404, 402.0], [87.008598, 32.0], [89.0243, 54.0], [95.013702, 125.0], [99.008904, 112.0], [103.003799, 100.0], [112.985603, 319.0], [113.016296, 41.0], [113.024399, 999.0], [115.003502, 26.0], [117.019402, 65.0], [129.019104, 64.0], [138.414001, 16.0], [141.092194, 865.0], [145.871506, 17.0], [157.014099, 21.0], [175.024704, 161.0], [180.972504, 18.0], [193.035904, 146.0], [299.254913, 16.0], [316.985809, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 621.533 Da; putative annotation: N/A; putative formula: C38H71NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "800.589000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090006:Yeast_dd_neg_2_lipid_2D_RP_HILIC:scan:1800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348558", "EXTRACTSCAN": "27019", "SCANS": "27019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4r-9726041100-39e42dd71879eacbf696"}, "peaks": [[59.013599, 217.0], [71.013702, 279.0], [73.959198, 146.0], [89.0242, 999.0], [101.0243, 238.0], [113.0243, 258.0], [119.034401, 573.0], [179.055695, 191.0], [189.743103, 144.0], [215.249496, 237.0], [226.166306, 145.0], [231.896896, 157.0], [304.352814, 858.0], [305.95871, 151.0], [357.014404, 149.0], [574.520081, 847.0], [671.805176, 203.0], [754.584473, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 340.2244 Da; putative annotation: N/A; putative formula: C19H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348559", "EXTRACTSCAN": "27020", "SCANS": "27020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029f-5950000000-694678e92c72ef80d28e"}, "peaks": [[71.012199, 79.0], [72.991501, 33.0], [73.028, 28.0], [75.007103, 115.0], [75.215897, 18.0], [85.027802, 376.0], [87.007202, 64.0], [87.043404, 207.0], [89.022697, 37.0], [95.012299, 105.0], [99.007301, 80.0], [101.023201, 23.0], [103.001999, 46.0], [113.022797, 588.0], [113.059303, 51.0], [115.002296, 33.0], [115.038498, 804.0], [117.017899, 64.0], [129.0177, 35.0], [175.024307, 104.0], [193.0345, 58.0], [205.160004, 19.0], [291.072113, 999.0], [321.207703, 74.0], [499.232697, 21.0], [515.242981, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 18.0801 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348560", "EXTRACTSCAN": "27021", "SCANS": "27021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7960000000-2417218337af2011e0ac"}, "peaks": [[59.012402, 69.0], [71.012299, 30.0], [72.007599, 13.0], [73.0392, 26.0], [74.023201, 107.0], [78.957497, 392.0], [84.043701, 12.0], [88.039001, 22.0], [89.022797, 58.0], [96.967903, 999.0], [101.022797, 118.0], [102.054298, 110.0], [110.983498, 46.0], [113.033798, 49.0], [115.0019, 19.0], [115.085899, 55.0], [118.049202, 231.0], [119.033302, 153.0], [128.033493, 334.0], [132.028305, 42.0], [135.028, 21.0], [141.065094, 112.0], [144.065002, 17.0], [145.096405, 29.0], [146.044006, 106.0], [149.0439, 19.0], [150.054306, 13.0], [152.993607, 36.0], [154.998306, 58.0], [159.075699, 180.0], [170.043396, 34.0], [171.004807, 58.0], [173.008408, 35.0], [185.054993, 257.0], [185.092499, 22.0], [188.054703, 40.0], [189.085999, 14.0], [203.066803, 76.0], [203.1017, 197.0], [209.064697, 64.0], [210.999405, 148.0], [211.078201, 24.0], [218.020203, 10.0], [219.716904, 12.0], [229.044495, 31.0], [229.081497, 101.0], [230.020905, 161.0], [247.046906, 183.0], [247.091705, 544.0], [247.126297, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 126.05 Da; putative annotation: N/A; putative formula: C7H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:1690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348561", "EXTRACTSCAN": "27022", "SCANS": "27022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9780000000-cab3fbf08439930f4251"}, "peaks": [[57.0331, 70.0], [59.012402, 121.0], [63.961102, 126.0], [69.033096, 74.0], [71.012398, 75.0], [71.031898, 62.0], [72.991699, 81.0], [73.705704, 34.0], [73.981697, 58.0], [74.989601, 999.0], [79.767097, 39.0], [80.963501, 45.0], [87.007103, 52.0], [89.005203, 124.0], [93.033203, 55.0], [97.2146, 35.0], [109.027901, 75.0], [111.007004, 61.0], [119.048599, 274.0], [121.027496, 66.0], [125.033997, 91.0], [133.027496, 45.0], [135.981903, 76.0], [136.979904, 60.0], [136.989899, 670.0], [141.065903, 56.0], [149.023193, 63.0], [159.043594, 35.0], [173.059906, 106.0], [185.060196, 54.0], [203.071304, 52.0], [206.019806, 60.0], [217.048996, 159.0], [247.061096, 83.0], [273.080811, 69.0], [291.0177, 54.0], [291.050507, 742.0], [291.095398, 590.0], [291.14389, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 542.3101 Da; putative annotation: N/A; putative formula: C29H50O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.366000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:2486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348562", "EXTRACTSCAN": "27023", "SCANS": "27023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-6696100000-cada121140f36e44b941"}, "peaks": [[59.0116, 24.0], [59.013302, 215.0], [69.229599, 23.0], [71.0112, 15.0], [71.013496, 142.0], [73.029198, 20.0], [83.013802, 22.0], [85.029404, 28.0], [87.008797, 59.0], [89.024399, 285.0], [95.013802, 10.0], [97.029701, 33.0], [101.024597, 245.0], [113.024597, 132.0], [116.928596, 16.0], [119.035202, 109.0], [125.024597, 104.0], [131.035004, 16.0], [133.050598, 11.0], [139.0401, 11.0], [143.035004, 62.0], [149.045395, 16.0], [161.0457, 65.0], [179.056396, 71.0], [217.072098, 10.0], [221.066895, 26.0], [235.082596, 151.0], [253.093201, 31.0], [263.077515, 15.0], [277.217499, 999.0], [287.077515, 29.0], [305.088287, 32.0], [323.099213, 10.0], [397.13559, 827.0], [415.14621, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 60.0129 Da; putative annotation: N/A; putative formula: C2H5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:8114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348563", "EXTRACTSCAN": "27024", "SCANS": "27024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4932100000-1509cd426e132d4754de"}, "peaks": [[51.977901, 40.0], [53.8246, 38.0], [57.824501, 42.0], [58.1441, 44.0], [59.012901, 66.0], [61.797699, 55.0], [62.227402, 45.0], [65.256401, 42.0], [65.279404, 37.0], [65.300697, 41.0], [84.090202, 46.0], [85.0653, 190.0], [95.904503, 42.0], [97.965599, 54.0], [101.546402, 50.0], [125.024399, 293.0], [134.036804, 54.0], [161.024094, 77.0], [168.006195, 62.0], [169.014008, 999.0], [179.034393, 62.0], [193.014206, 76.0], [193.050598, 76.0], [211.024994, 196.0], [219.489197, 52.0], [251.858398, 51.0], [256.098907, 47.0], [271.045593, 156.0], [271.059601, 66.0], [279.439392, 51.0], [295.047211, 80.0], [300.998993, 103.0], [302.747711, 59.0], [313.05661, 290.0], [358.514008, 53.0], [415.958405, 55.0], [416.779907, 51.0], [465.067413, 145.0], [659.12262, 80.0], [681.293518, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 314.0998 Da; putative annotation: N/A; putative formula: C14H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run563:scan:1138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348564", "EXTRACTSCAN": "27025", "SCANS": "27025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-1881209000-cd459a9169383b46b24b"}, "peaks": [[89.0215, 11.0], [89.024399, 195.0], [101.024399, 101.0], [113.024498, 73.0], [119.035103, 134.0], [123.045197, 21.0], [125.024597, 14.0], [131.035095, 32.0], [143.035004, 47.0], [147.909103, 10.0], [147.918304, 18.0], [147.927795, 15.0], [149.045593, 27.0], [161.0457, 84.0], [179.056198, 420.0], [202.078796, 222.0], [202.096497, 15.0], [202.101105, 25.0], [221.066696, 71.0], [263.077301, 60.0], [285.098114, 699.0], [313.057404, 13.0], [323.098389, 49.0], [341.108887, 110.0], [447.150787, 324.0], [485.151093, 29.0], [609.203003, 999.0], [655.208496, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-hydroxy-16-oxoserrulat-14-en-19-oic acid (delta mass: 3.9829 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:1853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348565", "EXTRACTSCAN": "27026", "SCANS": "27026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0960000000-dad4c531fea581b4aa14"}, "peaks": [[89.261002, 29.0], [103.023697, 21.0], [143.051605, 119.0], [145.070007, 62.0], [147.073502, 23.0], [157.071304, 36.0], [159.080994, 999.0], [160.089996, 229.0], [161.096298, 346.0], [162.097, 28.0], [163.031006, 20.0], [171.053101, 17.0], [173.067505, 92.0], [174.069199, 101.0], [175.076599, 419.0], [176.083405, 84.0], [177.052399, 43.0], [178.066696, 22.0], [187.083694, 181.0], [188.095001, 61.0], [189.062302, 19.0], [189.123993, 41.0], [191.071396, 44.0], [192.086502, 26.0], [201.094299, 31.0], [203.074707, 81.0], [204.075699, 27.0], [215.101395, 25.0], [227.143799, 62.0], [251.1418, 25.0], [255.139801, 27.0], [257.19281, 251.0], [258.196686, 60.0], [267.181396, 56.0], [268.185608, 21.0], [269.156311, 40.0], [270.150513, 27.0], [271.144104, 18.0], [283.144806, 21.0], [285.185303, 562.0], [286.188599, 154.0], [287.200195, 201.0], [288.210999, 25.0], [289.2146, 538.0], [290.217407, 100.0], [329.167999, 50.0], [331.196594, 31.0], [332.189392, 19.0], [333.204895, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 452.1879 Da; putative annotation: N/A; putative formula: C26H25N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348566", "EXTRACTSCAN": "27027", "SCANS": "27027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5900000000-be4adb43a0203f473c96"}, "peaks": [[52.134499, 42.0], [59.012501, 379.0], [61.9869, 48.0], [71.012398, 447.0], [74.196098, 51.0], [77.091499, 46.0], [77.253601, 48.0], [77.971497, 44.0], [85.027802, 114.0], [87.007301, 53.0], [88.145203, 54.0], [89.023003, 590.0], [101.023003, 475.0], [102.129097, 56.0], [102.279198, 56.0], [108.020203, 69.0], [109.028099, 257.0], [112.173599, 54.0], [113.023399, 312.0], [119.0336, 265.0], [120.735497, 57.0], [121.5662, 57.0], [138.504395, 56.0], [143.034103, 59.0], [152.234604, 51.0], [153.018204, 999.0], [161.044403, 83.0], [179.055496, 124.0], [181.810898, 62.0], [221.066101, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100597 Piperacillin|Pentcillin|Pipracil|Pipril (delta mass: 8.8442 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095323:UNIFAL_T_ESIn_030:scan:964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348567", "EXTRACTSCAN": "27028", "SCANS": "27028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0096220000-1117d9f14551cc00ec1e"}, "peaks": [[96.960098, 30.0], [173.035004, 27.0], [175.050201, 19.0], [190.032394, 62.0], [192.974197, 67.0], [225.067795, 28.0], [233.038605, 999.0], [233.080307, 48.0], [234.041107, 133.0], [235.035706, 54.0], [238.075394, 48.0], [239.082901, 45.0], [270.124115, 175.0], [271.126801, 29.0], [287.084808, 46.0], [287.610596, 34.0], [288.617706, 51.0], [314.11441, 17.0], [330.091095, 681.0], [330.140503, 17.0], [331.093811, 134.0], [332.090088, 47.0], [349.048615, 26.0], [353.177887, 22.0], [374.080902, 27.0], [375.111603, 30.0], [379.194305, 18.0], [381.20929, 20.0], [386.134888, 44.0], [387.184113, 33.0], [396.062714, 24.0], [411.183197, 67.0], [415.214386, 21.0], [427.178314, 56.0], [464.112, 105.0], [465.114899, 20.0], [472.163513, 16.0], [478.262299, 21.0], [480.277893, 38.0], [486.092194, 26.0], [496.273285, 17.0], [498.287415, 18.0], [511.290192, 66.0], [512.294312, 18.0], [516.154419, 160.0], [517.156921, 41.0], [518.226379, 67.0], [518.7276, 33.0], [519.314026, 31.0], [523.253418, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 118.0414 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run172:scan:2325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348568", "EXTRACTSCAN": "27029", "SCANS": "27029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0601900000-ec5e846ba38e3383dd1b"}, "peaks": [[71.013496, 26.0], [85.029404, 26.0], [89.024101, 11.0], [95.014, 16.0], [101.024696, 25.0], [108.0215, 103.0], [109.029503, 106.0], [113.025002, 16.0], [117.034798, 19.0], [123.009003, 18.0], [152.011398, 317.0], [153.019394, 161.0], [161.045898, 12.0], [300.028412, 42.0], [301.035889, 11.0], [315.072205, 167.0], [407.662292, 11.0], [433.115204, 999.0], [433.24411, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 434.1187 Da; putative annotation: N/A; putative formula: C17H18N6O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep1:scan:206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348569", "EXTRACTSCAN": "27030", "SCANS": "27030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6622092000-a55fbba43ddcd1633178"}, "peaks": [[51.245201, 27.0], [52.776901, 25.0], [59.013, 100.0], [61.080002, 27.0], [61.1092, 24.0], [62.737, 26.0], [62.780201, 25.0], [64.133003, 39.0], [71.012802, 78.0], [72.716103, 27.0], [87.008102, 67.0], [89.0233, 239.0], [91.838799, 28.0], [101.023399, 141.0], [113.023697, 93.0], [119.034401, 102.0], [120.417603, 31.0], [122.857903, 32.0], [125.023499, 42.0], [143.034195, 80.0], [161.044998, 103.0], [179.055206, 109.0], [221.066101, 78.0], [253.0923, 73.0], [263.078491, 61.0], [273.0271, 34.0], [302.43399, 35.0], [303.362213, 43.0], [317.053986, 103.0], [340.447205, 29.0], [397.136108, 112.0], [415.144196, 69.0], [494.151794, 31.0], [577.198975, 999.0], [613.173279, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 86.0379 Da; putative annotation: 3-HYDROXYBUTANOIC ACID; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348570", "EXTRACTSCAN": "27031", "SCANS": "27031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9000000000-2df371c7a980746aeb91"}, "peaks": [[51.028, 16.0], [55.023998, 32.0], [57.001499, 32.0], [57.035801, 28.0], [58.839901, 22.0], [59.0168, 999.0], [59.0424, 31.0], [60.019501, 47.0], [71.014999, 265.0], [73.0299, 13.0], [75.0093, 24.0], [83.015404, 47.0], [85.029503, 149.0], [87.012398, 19.0], [89.0252, 193.0], [95.015198, 56.0], [97.025703, 15.0], [101.021797, 28.0], [102.027, 11.0], [113.024803, 57.0], [114.028397, 12.0], [115.058899, 16.0], [119.032204, 44.0], [133.050095, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epinephrine (delta mass: 136.0476 Da; putative annotation: N/A; putative formula: C3H8N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2555:scan:3342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348571", "EXTRACTSCAN": "27032", "SCANS": "27032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2948000000-debd5f96e3416270460c"}, "peaks": [[59.014099, 64.0], [74.025299, 27.0], [82.0299, 38.0], [89.024399, 88.0], [98.025497, 124.0], [99.055702, 21.0], [100.041901, 10.0], [109.013397, 33.0], [115.004898, 33.0], [124.039398, 70.0], [128.032394, 71.0], [129.0392, 12.0], [131.049606, 48.0], [131.083694, 48.0], [132.029205, 36.0], [141.066101, 37.0], [145.061401, 50.0], [146.046494, 50.0], [149.072296, 83.0], [152.0755, 38.0], [152.083496, 19.0], [164.082306, 60.0], [166.047699, 148.0], [166.100494, 121.0], [172.005905, 14.0], [172.108902, 82.0], [173.094193, 27.0], [182.090805, 105.0], [190.099396, 14.0], [196.059601, 87.0], [200.101196, 74.0], [202.123703, 30.0], [211.035004, 60.0], [212.080307, 15.0], [212.102798, 15.0], [220.108994, 69.0], [239.105392, 48.0], [246.111496, 49.0], [256.132599, 75.0], [264.055695, 17.0], [270.072113, 17.0], [274.103699, 52.0], [282.071289, 35.0], [282.087799, 70.0], [300.080292, 45.0], [300.118286, 999.0], [318.08609, 74.0], [318.105591, 56.0], [318.131805, 19.0], [318.144287, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 298.0478 Da; putative annotation: N/A; putative formula: C16H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D8_Tomato:scan:1452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348572", "EXTRACTSCAN": "27033", "SCANS": "27033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vi-9647600000-d76679d285793ab42661"}, "peaks": [[57.0326, 27.0], [59.011799, 605.0], [61.9865, 25.0], [71.011803, 398.0], [71.016403, 76.0], [72.991203, 23.0], [73.027298, 48.0], [83.012001, 61.0], [83.048599, 32.0], [85.027298, 129.0], [85.033203, 21.0], [87.006699, 20.0], [89.022499, 307.0], [89.0289, 35.0], [93.033203, 46.0], [95.012497, 34.0], [99.007301, 23.0], [101.0224, 367.0], [101.030098, 35.0], [106.040604, 78.0], [113.023399, 161.0], [119.033501, 133.0], [121.064598, 36.0], [147.046097, 32.0], [147.081207, 125.0], [149.059998, 275.0], [151.002106, 28.0], [161.024307, 31.0], [163.076599, 45.0], [189.092102, 23.0], [190.095001, 21.0], [242.020706, 23.0], [243.031494, 199.0], [257.047485, 66.0], [270.019196, 32.0], [271.02359, 213.0], [285.041199, 151.0], [286.047913, 47.0], [295.133514, 35.0], [296.136993, 66.0], [297.150299, 142.0], [299.018799, 83.0], [300.027496, 57.0], [314.045288, 386.0], [314.145111, 38.0], [315.051788, 99.0], [315.162109, 999.0], [476.201599, 84.0], [477.102295, 410.0], [477.208099, 805.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole-2-carboxylic acid; LC-tDDA; CE10 (delta mass: 72.9677 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:3_1_clavu_M_SAMPLE_OE_5-Media_7_A3_Neg:scan:3917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348573", "EXTRACTSCAN": "27034", "SCANS": "27034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-02826be90880014e8d69"}, "peaks": [[80.197701, 79.0], [80.963699, 295.0], [94.915497, 706.0], [101.023102, 76.0], [108.898102, 154.0], [110.034302, 102.0], [112.493797, 75.0], [112.9842, 202.0], [113.0345, 76.0], [115.919403, 359.0], [124.894096, 92.0], [125.042099, 75.0], [125.301498, 76.0], [130.360001, 92.0], [136.893204, 216.0], [138.905594, 311.0], [139.002396, 999.0], [156.054703, 98.0], [182.995804, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 766.5619 Da; putative annotation: N/A; putative formula: C46H70N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.618000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348574", "EXTRACTSCAN": "27035", "SCANS": "27035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9510000000-dc0be8b68f067c604c64"}, "peaks": [[59.014, 999.0], [59.023701, 31.0], [59.825699, 29.0], [61.2645, 31.0], [66.148201, 30.0], [67.622902, 27.0], [69.197601, 30.0], [71.014099, 498.0], [74.066803, 36.0], [78.657898, 31.0], [85.0299, 54.0], [89.024597, 550.0], [101.024597, 416.0], [113.024902, 270.0], [118.206001, 33.0], [119.035301, 253.0], [127.001801, 81.0], [141.017807, 104.0], [143.035294, 50.0], [160.197205, 32.0], [161.046097, 39.0], [179.056198, 148.0], [179.259903, 35.0], [241.218094, 42.0], [255.233902, 86.0], [295.265411, 134.0], [316.536896, 34.0], [345.017212, 31.0], [361.753296, 28.0], [637.276123, 38.0], [765.552002, 103.0], [945.615112, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1-(3,4-dihydroxyphenyl)-7-(4-hydroxyphenyl)hept-4-en-3-one (delta mass: 32.0835 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:10455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348575", "EXTRACTSCAN": "27036", "SCANS": "27036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0feo-7975000000-51d369c1c5ffde2896c8"}, "peaks": [[59.012901, 44.0], [62.026001, 30.0], [83.049599, 999.0], [83.770103, 30.0], [84.053101, 71.0], [85.028999, 29.0], [91.3843, 32.0], [91.698898, 28.0], [91.9133, 67.0], [93.034103, 225.0], [93.4636, 28.0], [94.037399, 41.0], [95.049797, 66.0], [105.812202, 33.0], [107.441597, 28.0], [109.029297, 71.0], [113.060501, 31.0], [121.029297, 395.0], [121.065903, 32.0], [121.323097, 31.0], [123.081497, 155.0], [125.097198, 38.0], [141.091904, 66.0], [147.045197, 96.0], [153.877197, 28.0], [154.458099, 28.0], [169.014099, 107.0], [171.102493, 323.0], [176.035202, 39.0], [179.107605, 63.0], [189.091904, 433.0], [190.095398, 60.0], [195.877502, 28.0], [201.113098, 902.0], [202.116394, 107.0], [205.086807, 235.0], [206.090897, 39.0], [209.118103, 45.0], [211.134293, 52.0], [217.087601, 47.0], [225.149307, 69.0], [225.975006, 37.0], [237.113007, 203.0], [255.158997, 44.0], [307.191986, 31.0], [311.129211, 123.0], [322.087585, 83.0], [326.976593, 41.0], [343.154785, 417.0], [343.212189, 604.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid (delta mass: 18.9886 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P44:scan:4320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348576", "EXTRACTSCAN": "27037", "SCANS": "27037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr6-0490000000-ce35452b639ae343cec2"}, "peaks": [[129.723602, 185.0], [141.070099, 944.0], [201.041, 999.0], [217.086502, 980.0], [242.088303, 185.0], [249.7229, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 782.6277 Da; putative annotation: N/A; putative formula: C46H86O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "961.684000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:2827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348577", "EXTRACTSCAN": "27038", "SCANS": "27038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9700000000-623a8d9d51b40c30e53d"}, "peaks": [[56.1343, 25.0], [58.2061, 26.0], [58.3894, 29.0], [59.012501, 999.0], [71.012398, 537.0], [72.399101, 30.0], [87.007797, 43.0], [87.473999, 31.0], [88.480202, 32.0], [89.023003, 974.0], [97.742798, 31.0], [101.023201, 975.0], [113.023102, 229.0], [119.033699, 765.0], [130.6082, 31.0], [131.033493, 50.0], [131.635696, 34.0], [143.034393, 61.0], [179.054993, 131.0], [188.004395, 30.0], [249.429993, 34.0], [577.760315, 32.0], [623.059204, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 302.2536 Da; putative annotation: N/A; putative formula: C21H35O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1062M_20210325_8wk_RBG:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348578", "EXTRACTSCAN": "27039", "SCANS": "27039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3659100000-2f024f11c68fb0368770"}, "peaks": [[57.033501, 12.0], [59.012798, 61.0], [71.012703, 35.0], [75.007698, 29.0], [78.957901, 14.0], [85.028397, 150.0], [87.007599, 11.0], [95.012703, 57.0], [99.007599, 50.0], [103.002502, 31.0], [113.023201, 418.0], [115.002502, 13.0], [117.018204, 26.0], [129.018097, 18.0], [140.010696, 14.0], [157.013306, 11.0], [175.023804, 143.0], [196.037094, 38.0], [197.040298, 14.0], [214.527298, 16.0], [279.2323, 131.0], [280.235596, 430.0], [300.20401, 11.0], [301.216492, 999.0], [477.24939, 41.0], [477.280304, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 162.0532 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:8:scan:4767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348579", "EXTRACTSCAN": "27040", "SCANS": "27040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-0d3b6acc616801a98eb5"}, "peaks": [[71.014198, 18.0], [72.3554, 15.0], [87.009399, 107.0], [93.0354, 417.0], [108.992104, 21.0], [113.026199, 18.0], [135.045593, 531.0], [137.024506, 999.0], [138.157806, 13.0], [152.575897, 13.0], [179.033096, 392.0], [192.988098, 17.0], [205.008102, 19.0], [207.029099, 194.0], [208.371506, 15.0], [216.989304, 18.0], [225.013596, 17.0], [244.984497, 35.0], [264.990295, 32.0], [317.767609, 16.0], [323.100494, 59.0], [344.134094, 15.0], [368.979401, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 587.4687 Da; putative annotation: N/A; putative formula: C33H66NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "766.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P4_NEG:scan:7573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348580", "EXTRACTSCAN": "27041", "SCANS": "27041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5200010900-1df4a131b32ab500b1b9"}, "peaks": [[56.332199, 24.0], [59.0126, 315.0], [69.1922, 22.0], [71.012497, 157.0], [71.044197, 45.0], [72.991699, 26.0], [74.995399, 22.0], [78.957802, 66.0], [79.956001, 25.0], [81.174103, 48.0], [87.960503, 22.0], [89.023102, 104.0], [91.270699, 22.0], [101.023102, 79.0], [105.545898, 23.0], [110.974297, 95.0], [113.0233, 61.0], [119.033302, 46.0], [179.055405, 58.0], [211.205704, 37.0], [341.573914, 28.0], [508.5401, 27.0], [527.216187, 28.0], [550.486206, 134.0], [568.495422, 52.0], [730.547119, 999.0], [730.678284, 44.0], [731.552185, 75.0], [766.523987, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 384.3409 Da; putative annotation: N/A; putative formula: C27H44O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.366000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:5217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348581", "EXTRACTSCAN": "27042", "SCANS": "27042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-9760030000-1fe3f28477a56c67c171"}, "peaks": [[57.0331, 87.0], [59.012402, 30.0], [61.987, 139.0], [69.033203, 21.0], [71.012497, 74.0], [75.007401, 31.0], [75.872299, 14.0], [77.331001, 15.0], [78.353203, 19.0], [80.963799, 20.0], [81.552902, 17.0], [83.012703, 27.0], [85.028099, 849.0], [85.999397, 20.0], [86.5485, 17.0], [87.007401, 43.0], [92.661598, 90.0], [95.012604, 257.0], [97.028, 20.0], [112.015297, 397.0], [113.023201, 719.0], [128.4991, 17.0], [129.018295, 101.0], [142.978394, 18.0], [152.994202, 24.0], [157.013504, 157.0], [277.217712, 80.0], [279.234009, 999.0], [283.266907, 28.0], [284.268707, 103.0], [306.009003, 17.0], [356.011414, 17.0], [443.352692, 27.0], [457.89209, 18.0], [474.335602, 24.0], [497.475098, 41.0], [499.303497, 22.0], [541.465088, 28.0], [559.365112, 392.0], [559.474426, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 276.0999 Da; putative annotation: N/A; putative formula: C15H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool5_20230523061637:scan:3860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348582", "EXTRACTSCAN": "27043", "SCANS": "27043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3920000000-134114e23e6de42f06fc"}, "peaks": [[53.5994, 51.0], [58.568901, 38.0], [62.652302, 49.0], [69.715698, 39.0], [71.427002, 41.0], [74.857597, 39.0], [77.616798, 44.0], [85.841103, 41.0], [87.007797, 50.0], [93.033501, 411.0], [131.327393, 44.0], [135.044205, 685.0], [137.023407, 999.0], [137.0354, 53.0], [138.026306, 53.0], [144.885696, 43.0], [163.038193, 59.0], [179.034607, 375.0], [183.055695, 52.0], [207.029297, 96.0], [220.103104, 281.0], [265.3974, 54.0], [272.569794, 47.0], [285.218994, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 69.0263 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.586000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_20_NEG_fotoquimica_escuro_controle2_30min:scan:4044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348583", "EXTRACTSCAN": "27044", "SCANS": "27044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090200100-bb0ff2cb9bc99e2a1413"}, "peaks": [[140.012894, 14.0], [196.038498, 17.0], [267.271301, 17.0], [280.356506, 17.0], [281.249786, 999.0], [282.253204, 618.0], [446.304993, 73.0], [447.308197, 62.0], [464.312988, 144.0], [465.31839, 132.0], [728.560974, 54.0], [729.561279, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 186.1252 Da; putative annotation: N/A; putative formula: C10H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348584", "EXTRACTSCAN": "27045", "SCANS": "27045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9305000000-2208dd9b14e8a1dc671a"}, "peaks": [[57.033199, 33.0], [59.012501, 953.0], [61.658699, 27.0], [63.655701, 29.0], [70.161003, 95.0], [71.012497, 284.0], [73.028, 81.0], [75.007301, 79.0], [85.027901, 48.0], [89.023003, 194.0], [93.033203, 57.0], [96.780502, 32.0], [96.9589, 45.0], [97.579903, 33.0], [101.023201, 163.0], [113.022797, 108.0], [119.033302, 88.0], [119.0485, 98.0], [125.094498, 32.0], [131.035995, 41.0], [132.044205, 46.0], [143.0327, 38.0], [161.043594, 57.0], [179.054306, 39.0], [179.925293, 31.0], [199.050201, 77.0], [203.127197, 57.0], [237.061005, 61.0], [271.073212, 54.0], [305.160004, 75.0], [365.13559, 56.0], [365.181702, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 98.0369 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348585", "EXTRACTSCAN": "27046", "SCANS": "27046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9401000000-d6d0c756ee99dd4644a1"}, "peaks": [[55.017899, 11.0], [57.033699, 13.0], [59.012901, 50.0], [71.012802, 34.0], [72.991997, 26.0], [73.028503, 41.0], [75.007698, 27.0], [81.0336, 15.0], [81.255798, 12.0], [83.012802, 31.0], [83.0494, 18.0], [85.028503, 81.0], [87.007698, 999.0], [87.012703, 17.0], [87.044098, 27.0], [89.023201, 16.0], [89.059601, 23.0], [95.013, 13.0], [97.028503, 54.0], [99.007797, 27.0], [99.043999, 22.0], [101.023499, 69.0], [101.059402, 15.0], [109.028503, 24.0], [111.007301, 17.0], [111.044296, 28.0], [112.039398, 11.0], [113.0233, 37.0], [113.0597, 15.0], [115.039101, 25.0], [123.044296, 24.0], [125.0242, 19.0], [127.039101, 30.0], [129.018707, 21.0], [139.0392, 18.0], [143.033493, 20.0], [157.050201, 15.0], [160.841507, 283.0], [162.837906, 16.0], [164.835098, 30.0], [205.660797, 12.0], [209.917496, 45.0], [220.681702, 19.0], [220.708099, 40.0], [321.147888, 17.0], [328.9534, 21.0], [329.12439, 20.0], [347.128204, 12.0], [365.107513, 92.0], [365.1362, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 71.0403 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_11:scan:7156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348586", "EXTRACTSCAN": "27047", "SCANS": "27047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-6930000000-0a1932a8d4205c4708d9"}, "peaks": [[59.012699, 51.0], [71.012703, 60.0], [78.958, 803.0], [85.028397, 70.0], [95.012802, 29.0], [96.968498, 93.0], [99.007599, 15.0], [103.002701, 12.0], [110.023598, 16.0], [111.018997, 999.0], [112.022301, 11.0], [113.0233, 137.0], [117.018204, 12.0], [120.968597, 21.0], [138.979202, 25.0], [150.979004, 11.0], [160.961594, 15.0], [164.0345, 21.0], [175.024002, 15.0], [176.935104, 11.0], [180.906693, 44.0], [190.972397, 14.0], [192.990097, 42.0], [198.917297, 263.0], [207.976501, 35.0], [211.000793, 60.0], [214.972397, 18.0], [216.927704, 14.0], [229.983505, 12.0], [240.927994, 73.0], [252.928101, 37.0], [254.990799, 51.0], [262.011688, 20.0], [276.972809, 95.0], [280.0224, 11.0], [283.994202, 32.0], [290.968414, 19.0], [294.938995, 18.0], [294.983398, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 770.4087 Da; putative annotation: N/A; putative formula: C39H62O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "949.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:1454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348587", "EXTRACTSCAN": "27048", "SCANS": "27048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9300000000-d27bfbdb90b1ba33f1d2"}, "peaks": [[53.200401, 17.0], [55.017899, 32.0], [57.033901, 32.0], [59.010101, 33.0], [59.013199, 999.0], [66.2967, 20.0], [71.0131, 837.0], [73.029297, 133.0], [73.051003, 18.0], [73.435097, 17.0], [78.901299, 18.0], [82.943901, 16.0], [83.013496, 106.0], [85.0289, 245.0], [87.008499, 141.0], [89.0242, 489.0], [95.013397, 39.0], [99.0093, 38.0], [99.0448, 24.0], [101.0243, 530.0], [113.024597, 386.0], [113.621803, 20.0], [117.323997, 21.0], [119.034798, 92.0], [124.799103, 20.0], [131.035095, 121.0], [140.131897, 21.0], [161.046097, 154.0], [221.066803, 41.0], [337.325012, 21.0], [371.548004, 22.0], [462.925598, 23.0], [472.529297, 22.0], [605.373596, 21.0], [616.385925, 24.0], [668.656006, 24.0], [949.457214, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 124.089 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_E3:scan:687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348588", "EXTRACTSCAN": "27049", "SCANS": "27049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9760000000-196cc1b4e50c169e312f"}, "peaks": [[50.380001, 62.0], [59.013199, 999.0], [67.067398, 72.0], [71.013298, 134.0], [71.9813, 67.0], [72.992401, 108.0], [73.028801, 116.0], [74.647697, 63.0], [83.783302, 68.0], [85.029198, 95.0], [87.007797, 86.0], [87.0448, 245.0], [93.128502, 79.0], [95.049797, 79.0], [97.065498, 91.0], [99.044899, 168.0], [101.061096, 88.0], [111.044998, 101.0], [112.423401, 84.0], [115.040199, 199.0], [119.271698, 82.0], [119.789001, 90.0], [123.081802, 107.0], [125.060898, 120.0], [128.827393, 112.0], [137.060394, 99.0], [141.092499, 143.0], [149.097, 91.0], [167.071396, 94.0], [167.107697, 185.0], [171.102097, 401.0], [185.117798, 90.0], [193.123795, 100.0], [211.098404, 112.0], [211.134201, 99.0], [213.113998, 102.0], [229.143997, 264.0], [231.123199, 135.0], [237.114197, 284.0], [255.123703, 136.0], [273.134888, 566.0], [273.166595, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 326.0984 Da; putative annotation: N/A; putative formula: C12H18N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096826_n:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348589", "EXTRACTSCAN": "27050", "SCANS": "27050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug1-3901300000-c602585322f719e02b28"}, "peaks": [[59.012299, 43.0], [71.012497, 37.0], [73.027397, 26.0], [75.007103, 48.0], [79.671097, 34.0], [87.007103, 35.0], [89.022903, 833.0], [95.048103, 32.0], [108.020401, 162.0], [109.028099, 180.0], [121.028297, 55.0], [125.022797, 36.0], [135.007904, 33.0], [139.694397, 31.0], [151.0392, 46.0], [152.0103, 917.0], [153.018204, 428.0], [153.054703, 49.0], [163.0401, 32.0], [167.033905, 90.0], [175.096405, 581.0], [175.110703, 45.0], [182.020493, 44.0], [183.029007, 276.0], [197.044998, 192.0], [207.819595, 35.0], [288.262695, 37.0], [304.123199, 37.0], [315.073395, 62.0], [327.073395, 186.0], [341.088715, 146.0], [373.130493, 96.0], [418.122101, 40.0], [433.151489, 284.0], [451.124207, 91.0], [495.114502, 999.0], [530.004822, 35.0], [595.187073, 40.0], [609.634216, 37.0], [641.172791, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 302.1393 Da; putative annotation: (5Z)-3-(.beta.-D-Glucopyranosyloxy)oct-5-enoic acid; putative formula: C14H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098390_n:scan:897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348590", "EXTRACTSCAN": "27051", "SCANS": "27051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9204000000-69b3d7540ce7a8fa6419"}, "peaks": [[57.033001, 209.0], [59.009701, 68.0], [59.012402, 999.0], [65.016998, 52.0], [67.840897, 58.0], [71.012398, 331.0], [73.028099, 61.0], [85.027802, 106.0], [85.277298, 68.0], [85.4739, 51.0], [89.023102, 312.0], [99.043701, 76.0], [101.022903, 174.0], [121.310799, 53.0], [122.831902, 52.0], [128.375793, 65.0], [139.751205, 53.0], [149.514603, 69.0], [157.113495, 52.0], [161.045395, 56.0], [239.179092, 58.0], [255.404297, 56.0], [272.108795, 71.0], [277.130707, 80.0], [301.072998, 87.0], [306.919403, 59.0], [331.119598, 103.0], [337.150787, 577.0], [374.979187, 58.0], [379.163788, 286.0], [381.339996, 56.0], [434.719086, 61.0], [481.19101, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 113.0483 Da; putative annotation: L-Hydroxyproline - 30.0 eV; putative formula: C5H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_15_HILICneg:scan:10187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348591", "EXTRACTSCAN": "27052", "SCANS": "27052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8610900000-da4b790ccdf54933cb15"}, "peaks": [[44.998402, 92.0], [59.014, 430.0], [71.014099, 153.0], [85.0299, 77.0], [89.024597, 228.0], [101.024803, 196.0], [107.095802, 46.0], [112.040298, 63.0], [113.024696, 72.0], [119.0354, 76.0], [136.040298, 127.0], [161.045898, 75.0], [182.082993, 48.0], [248.115204, 185.0], [410.167297, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ357852 Aspirin|Acetyl salicilic acid|2-acetyloxybenzoic acid (delta mass: 300.0849 Da; putative annotation: N/A; putative formula: C16H17N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098439_n:scan:1032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348592", "EXTRACTSCAN": "27053", "SCANS": "27053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0012-1910000000-c48c8b18f5d82582d392"}, "peaks": [[53.9604, 21.0], [56.627602, 20.0], [59.012299, 66.0], [67.887901, 23.0], [71.012199, 73.0], [72.991501, 24.0], [73.027802, 46.0], [75.361, 24.0], [78.952301, 24.0], [78.957397, 30.0], [85.027901, 34.0], [89.022797, 73.0], [92.666397, 25.0], [93.032898, 179.0], [94.623001, 26.0], [96.795799, 26.0], [99.007004, 35.0], [100.1399, 22.0], [101.023102, 57.0], [113.023201, 51.0], [121.028397, 59.0], [123.044197, 33.0], [136.0159, 48.0], [137.023102, 930.0], [138.030807, 77.0], [151.039001, 54.0], [153.017593, 41.0], [153.054596, 118.0], [163.893494, 24.0], [165.055206, 51.0], [167.034103, 209.0], [179.033707, 71.0], [181.049698, 34.0], [182.020798, 396.0], [191.034103, 36.0], [195.065796, 72.0], [197.044495, 999.0], [208.970703, 24.0], [209.0448, 77.0], [209.954803, 26.0], [239.057297, 38.0], [281.066315, 457.0], [331.078308, 34.0], [479.110901, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP023712 D-Glucose-6-phosphate|Robison ester|[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate (delta mass: 118.063 Da; putative annotation: N/A; putative formula: C5H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1702_Naive_spleen_P79_2_20200815070458:scan:88", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348593", "EXTRACTSCAN": "27054", "SCANS": "27054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ea-9710000000-e685a3cb6125c4690ba8"}, "peaks": [[52.513302, 76.0], [59.6507, 79.0], [69.709396, 397.0], [71.0084, 250.0], [73.024803, 92.0], [78.954803, 999.0], [87.005898, 442.0], [89.0215, 82.0], [92.926201, 136.0], [94.923599, 108.0], [96.537201, 160.0], [96.968597, 858.0], [108.9011, 270.0], [115.002701, 240.0], [124.006699, 392.0], [133.013596, 643.0], [135.030304, 157.0], [147.028595, 146.0], [161.044296, 162.0], [167.020401, 532.0], [168.989395, 93.0], [179.056198, 170.0], [184.984604, 145.0], [191.019608, 206.0], [209.888306, 84.0], [221.065796, 122.0], [241.012802, 132.0], [252.322495, 86.0], [339.325897, 87.0], [372.094696, 91.0], [377.086487, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 185.0259 Da; putative annotation: N/A; putative formula: C6H7N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_27_HILICneg:scan:1087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348594", "EXTRACTSCAN": "27055", "SCANS": "27055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0349000000-8ed6d71802bac718fe2f"}, "peaks": [[66.010002, 116.0], [100.454002, 23.0], [122.0364, 60.0], [144.057495, 73.0], [149.001999, 82.0], [154.062897, 99.0], [168.057693, 75.0], [200.047699, 40.0], [205.160507, 99.0], [209.019806, 29.0], [227.056702, 110.0], [229.070404, 48.0], [241.075195, 60.0], [242.0793, 33.0], [257.105988, 80.0], [267.114014, 26.0], [293.288788, 33.0], [297.158112, 35.0], [310.059204, 28.0], [321.069885, 26.0], [322.070007, 52.0], [323.065704, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 305.9431 Da; putative annotation: N/A; putative formula: C15H-2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:6022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348595", "EXTRACTSCAN": "27056", "SCANS": "27056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-4910000000-87e06ab5c4ccd1ff4bf5"}, "peaks": [[55.017399, 34.0], [57.032902, 23.0], [58.004501, 13.0], [58.028301, 22.0], [59.012299, 920.0], [71.012299, 135.0], [78.957298, 37.0], [82.028198, 17.0], [83.012199, 56.0], [85.027802, 102.0], [89.022697, 287.0], [95.011902, 16.0], [100.038696, 999.0], [100.901398, 11.0], [101.022697, 607.0], [101.041496, 16.0], [110.914803, 11.0], [110.939201, 382.0], [113.022697, 254.0], [116.970497, 23.0], [119.023598, 21.0], [119.033203, 420.0], [119.055199, 11.0], [141.015503, 10.0], [142.048904, 73.0], [152.994202, 11.0], [157.0121, 108.0], [160.059494, 97.0], [179.387802, 11.0], [220.080902, 48.0], [220.941498, 19.0], [262.091797, 12.0], [268.960785, 505.0], [304.93631, 52.0], [374.614807, 10.0], [490.047089, 23.0], [526.025024, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 40.0 eV (delta mass: 238.0645 Da; putative annotation: N/A; putative formula: C16H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085108:zzx14026:scan:724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348596", "EXTRACTSCAN": "27057", "SCANS": "27057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-5933000000-09baa615e1e83a495018"}, "peaks": [[50.489899, 48.0], [51.811298, 46.0], [58.953499, 51.0], [59.010502, 47.0], [59.012798, 630.0], [71.012703, 254.0], [71.339104, 54.0], [77.010902, 65.0], [85.019203, 63.0], [86.608597, 60.0], [89.023598, 368.0], [91.650703, 117.0], [95.5158, 58.0], [101.023399, 189.0], [113.023399, 105.0], [119.033997, 162.0], [136.016006, 72.0], [148.016205, 171.0], [151.039001, 173.0], [153.055206, 185.0], [161.045807, 67.0], [163.027206, 100.0], [163.039703, 999.0], [167.083298, 71.0], [170.350906, 94.0], [172.111801, 63.0], [179.055695, 146.0], [179.070496, 83.0], [181.0504, 156.0], [191.341995, 67.0], [193.050797, 356.0], [209.060501, 72.0], [211.061493, 303.0], [218.513702, 68.0], [235.392807, 77.0], [244.186798, 74.0], [249.057907, 82.0], [269.081787, 116.0], [275.504608, 83.0], [280.076202, 146.0], [295.098694, 108.0], [343.120087, 156.0], [355.118713, 343.0], [373.129913, 612.0], [535.184021, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 326.1521 Da; putative annotation: N/A; putative formula: C12H28N2O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348597", "EXTRACTSCAN": "27058", "SCANS": "27058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02g9-9400020000-438dfb3082b81600321e"}, "peaks": [[57.033199, 91.0], [59.010201, 50.0], [59.012501, 540.0], [62.910999, 47.0], [71.012398, 511.0], [72.9916, 334.0], [73.028, 102.0], [75.007301, 466.0], [85.028099, 688.0], [87.007202, 226.0], [89.023003, 177.0], [95.0121, 69.0], [99.007599, 117.0], [101.023003, 113.0], [103.002296, 82.0], [112.997704, 57.0], [113.023003, 770.0], [114.798401, 57.0], [131.033493, 156.0], [143.847595, 62.0], [152.824203, 66.0], [167.070999, 94.0], [193.034393, 115.0], [253.795502, 66.0], [256.453613, 74.0], [339.850494, 68.0], [341.954712, 55.0], [488.276306, 64.0], [519.187622, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 90.0522 Da; putative annotation: N/A; putative formula: CH6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S2_W1:scan:960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348598", "EXTRACTSCAN": "27059", "SCANS": "27059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-0920000000-ac22d364a1c81a73110f"}, "peaks": [[59.0149, 139.0], [68.012398, 30.0], [108.033997, 75.0], [135.0569, 504.0], [147.041702, 88.0], [165.067795, 999.0], [165.102997, 46.0], [255.135193, 116.0], [255.233795, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 59.9677 Da; putative annotation: N/A; putative formula: CH2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_03:scan:828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348599", "EXTRACTSCAN": "27060", "SCANS": "27060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2970000000-02aa5319e1c6078063b8"}, "peaks": [[58.030499, 38.0], [59.014599, 147.0], [61.988701, 14.0], [79.957901, 14.0], [96.008904, 55.0], [98.025597, 29.0], [107.061699, 15.0], [113.073303, 90.0], [122.0606, 23.0], [123.020599, 38.0], [124.040298, 15.0], [124.076302, 21.0], [131.035095, 13.0], [139.087997, 11.0], [141.031097, 12.0], [149.071701, 77.0], [150.056396, 50.0], [151.051193, 601.0], [152.056793, 47.0], [165.067596, 85.0], [167.081299, 104.0], [180.117401, 13.0], [192.076508, 68.0], [210.024002, 20.0], [210.088196, 999.0], [270.042694, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Acetyloxy)-3-methylbenzoic acid (delta mass: 67.9901 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095318:HC05_Arcopilus:scan:629182", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348600", "EXTRACTSCAN": "27061", "SCANS": "27061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0790000000-a23a1c06525fc36b967f"}, "peaks": [[76.606796, 18.0], [106.535103, 60.0], [109.027, 16.0], [109.262001, 11.0], [119.050598, 82.0], [121.032204, 71.0], [122.033501, 67.0], [122.068199, 29.0], [125.051903, 30.0], [133.025497, 14.0], [137.0242, 63.0], [140.259506, 19.0], [145.066299, 151.0], [146.064194, 23.0], [147.040604, 16.0], [148.239807, 14.0], [160.054306, 13.0], [162.064499, 27.0], [165.0177, 65.0], [165.054504, 14.0], [173.064804, 10.0], [174.033401, 83.0], [175.039902, 140.0], [189.056503, 123.0], [190.058502, 15.0], [193.007706, 15.0], [202.0271, 88.0], [206.054092, 27.0], [217.050903, 999.0], [217.106796, 10.0], [217.478699, 23.0], [218.055405, 141.0], [219.026001, 10.0], [233.046494, 31.0], [246.019806, 57.0], [261.041504, 70.0], [261.108795, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dehydrodicaffeic acid dilactone (delta mass: 46.0055 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:1777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348601", "EXTRACTSCAN": "27062", "SCANS": "27062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0920000000-adc4575e49ef9a7c82ec"}, "peaks": [[69.0345, 22.0], [96.960098, 32.0], [97.029503, 16.0], [107.013901, 13.0], [108.021698, 31.0], [109.029503, 626.0], [109.033997, 22.0], [109.036003, 18.0], [119.050301, 21.0], [121.029602, 32.0], [123.045197, 33.0], [125.024399, 51.0], [129.034607, 37.0], [131.050293, 14.0], [135.008804, 15.0], [135.045197, 21.0], [137.024506, 17.0], [146.037399, 36.0], [147.045197, 363.0], [151.003693, 13.0], [152.011597, 32.0], [158.037399, 41.0], [159.029694, 14.0], [159.045197, 999.0], [159.052795, 18.0], [159.057007, 20.0], [161.060806, 13.0], [175.039993, 19.0], [202.078796, 64.0], [202.095901, 16.0], [202.100693, 10.0], [242.058395, 13.0], [243.066299, 54.0], [251.071503, 12.0], [252.0793, 41.0], [268.074188, 24.0], [269.082001, 391.0], [357.061707, 80.0], [403.17981, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sebacic acid (delta mass: 25.9774 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089361:DOM_Interlab_LC-MS_Lab32_neg_MS2_A5M_rep2:scan:1580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348602", "EXTRACTSCAN": "27063", "SCANS": "27063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-577d3fa60ff4d8edcde0"}, "peaks": [[68.995598, 14.0], [111.0812, 11.0], [112.985397, 12.0], [137.097397, 16.0], [139.113098, 999.0], [139.118393, 20.0], [139.122803, 13.0], [139.125397, 10.0], [142.992401, 15.0], [165.0923, 35.0], [183.102402, 74.0], [209.082199, 21.0], [227.092499, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 88.8795 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:Blank_Post_03-03:scan:2799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348603", "EXTRACTSCAN": "27064", "SCANS": "27064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2290000000-2659273cfcab202f6c45"}, "peaks": [[56.312599, 58.0], [57.601398, 58.0], [60.5672, 51.0], [68.416801, 49.0], [84.568703, 65.0], [86.183098, 69.0], [87.881203, 58.0], [91.913498, 98.0], [91.9692, 59.0], [92.778397, 58.0], [106.217201, 58.0], [107.638702, 57.0], [115.920799, 135.0], [120.662201, 66.0], [123.7845, 60.0], [150.113998, 72.0], [157.087097, 64.0], [165.708801, 59.0], [174.478394, 63.0], [213.007401, 58.0], [214.914505, 147.0], [226.872696, 67.0], [232.924805, 999.0], [233.924698, 161.0], [234.920395, 378.0], [237.345703, 61.0], [253.762299, 55.0], [253.848907, 74.0], [278.82251, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 368.2556 Da; putative annotation: N/A; putative formula: C18H28N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:12230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348604", "EXTRACTSCAN": "27065", "SCANS": "27065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rf-9630000000-f359b8ceea61909e9084"}, "peaks": [[57.033699, 67.0], [57.246498, 66.0], [59.013, 364.0], [61.378502, 70.0], [62.961102, 81.0], [67.4916, 95.0], [71.0131, 277.0], [75.008102, 474.0], [85.028999, 615.0], [87.008202, 91.0], [89.024002, 125.0], [91.912697, 257.0], [95.013496, 146.0], [99.008499, 198.0], [103.003403, 110.0], [106.267998, 106.0], [106.426804, 102.0], [108.876602, 82.0], [110.422203, 83.0], [111.991997, 86.0], [112.985603, 129.0], [113.0242, 999.0], [130.071396, 89.0], [169.014008, 141.0], [175.024796, 155.0], [195.139404, 132.0], [249.060593, 114.0], [267.07251, 196.0], [275.201691, 211.0], [286.202606, 104.0], [293.211914, 536.0], [473.634003, 108.0], [533.478271, 96.0], [543.280029, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 272.175 Da; putative annotation: N/A; putative formula: C14H20N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW13_PLANK_NEG:scan:5107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348605", "EXTRACTSCAN": "27066", "SCANS": "27066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5114900000-bb60ca9cdbfe3d23ebf3"}, "peaks": [[51.467899, 48.0], [78.959, 369.0], [96.969597, 205.0], [96.977097, 13.0], [138.980194, 108.0], [148.949799, 30.0], [241.011795, 138.0], [259.02179, 28.0], [287.104401, 10.0], [301.15741, 257.0], [343.167511, 228.0], [369.132111, 19.0], [411.140289, 12.0], [445.198608, 65.0], [463.209991, 999.0], [521.268494, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 59.8484 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:3438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348606", "EXTRACTSCAN": "27067", "SCANS": "27067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9600000000-0a107a9d6235bab2e5fa"}, "peaks": [[41.997501, 74.0], [58.007999, 63.0], [58.8395, 63.0], [59.011002, 999.0], [61.990601, 74.0], [69.07, 63.0], [75.007797, 63.0], [83.011299, 63.0], [89.021797, 221.0], [96.018799, 63.0], [96.9589, 63.0], [100.034203, 368.0], [101.024803, 221.0], [105.030197, 63.0], [119.031303, 221.0], [123.900703, 147.0], [140.107697, 63.0], [140.620499, 63.0], [140.917297, 63.0], [182.029099, 63.0], [195.025299, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vanicoside B (delta mass: 196.0758 Da; putative annotation: N/A; putative formula: C9H13N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:18221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348607", "EXTRACTSCAN": "27068", "SCANS": "27068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-3ba4d3d550361d43a0ad"}, "peaks": [[92.926697, 42.0], [94.923798, 18.0], [102.955803, 26.0], [104.953003, 11.0], [110.974701, 42.0], [112.984596, 19.0], [117.033401, 451.0], [118.037003, 24.0], [119.049103, 99.0], [119.945702, 13.0], [121.027802, 12.0], [129.974899, 15.0], [134.036102, 18.0], [145.028503, 999.0], [146.032303, 65.0], [150.031296, 31.0], [160.015594, 27.0], [161.023697, 18.0], [163.039597, 82.0], [165.054199, 20.0], [175.039093, 35.0], [187.038696, 11.0], [193.0504, 17.0], [335.816589, 10.0], [809.227112, 58.0], [810.234619, 31.0], [955.266907, 58.0], [956.268188, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 138.1044 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_93LM_GW-7986-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run65:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348608", "EXTRACTSCAN": "27069", "SCANS": "27069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900050000-ad235fb99099566f36fd"}, "peaks": [[71.013298, 23.0], [81.034302, 30.0], [83.049896, 471.0], [85.029297, 11.0], [93.034401, 45.0], [101.024498, 19.0], [109.029503, 319.0], [111.045197, 215.0], [113.024399, 24.0], [121.029602, 49.0], [123.045197, 451.0], [127.040001, 20.0], [134.037399, 73.0], [137.024506, 329.0], [145.029602, 13.0], [149.060898, 19.0], [155.035095, 507.0], [160.016693, 138.0], [161.0457, 30.0], [173.045593, 17.0], [175.039993, 459.0], [191.072098, 13.0], [193.050598, 210.0], [205.123306, 17.0], [235.061005, 40.0], [285.099304, 19.0], [299.076691, 32.0], [317.088013, 19.0], [405.118591, 69.0], [423.128693, 107.0], [455.119995, 15.0], [561.160278, 615.0], [561.236328, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 162.0525 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:3669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348609", "EXTRACTSCAN": "27070", "SCANS": "27070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-1903000000-5d558327d0d2734edda6"}, "peaks": [[59.013, 20.0], [79.054802, 110.0], [81.034203, 65.0], [105.034302, 25.0], [122.037399, 17.0], [123.045097, 999.0], [149.024094, 135.0], [165.055603, 16.0], [167.034805, 105.0], [329.087585, 572.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 5'-monophosphate (delta mass: 165.0557 Da; putative annotation: N/A; putative formula: C5H12NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_cell_15_MSMS:scan:2265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348610", "EXTRACTSCAN": "27071", "SCANS": "27071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-e239fce2bfbb2ad02a4b"}, "peaks": [[60.605598, 32.0], [77.466698, 30.0], [78.959, 999.0], [96.969498, 38.0], [110.0355, 44.0], [117.774002, 32.0], [122.9851, 121.0], [265.678192, 36.0], [304.035492, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one (delta mass: 146.0366 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:11114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348611", "EXTRACTSCAN": "27072", "SCANS": "27072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1219000000-ab78fe3e9576183966bc"}, "peaks": [[51.460499, 18.0], [53.450699, 16.0], [56.422699, 21.0], [60.174599, 21.0], [64.374199, 21.0], [65.584602, 18.0], [71.463997, 18.0], [72.983803, 24.0], [74.315804, 18.0], [85.6716, 19.0], [91.914001, 36.0], [98.028, 21.0], [105.983902, 22.0], [106.205101, 24.0], [112.985603, 43.0], [119.050201, 40.0], [125.396202, 21.0], [129.847794, 23.0], [132.847794, 25.0], [136.771896, 22.0], [145.029404, 57.0], [145.752304, 24.0], [151.003403, 144.0], [163.040298, 34.0], [178.998596, 96.0], [207.565399, 22.0], [221.598007, 22.0], [223.070694, 21.0], [228.740204, 24.0], [255.030304, 74.0], [271.024414, 191.0], [283.351196, 24.0], [288.269196, 24.0], [300.027313, 999.0], [301.034698, 721.0], [302.038086, 134.0], [333.924591, 23.0], [447.09259, 153.0], [448.097412, 37.0], [531.437378, 25.0], [542.655823, 24.0], [559.510925, 24.0], [593.128479, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 320.1475 Da; putative annotation: N/A; putative formula: C17H25N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348612", "EXTRACTSCAN": "27073", "SCANS": "27073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9340000000-d565e17a0488c488b959"}, "peaks": [[50.5299, 22.0], [51.003399, 23.0], [57.701698, 20.0], [59.013901, 999.0], [66.575996, 22.0], [68.995796, 79.0], [70.733498, 22.0], [71.013901, 265.0], [73.029602, 165.0], [76.043602, 23.0], [78.9589, 23.0], [83.013802, 37.0], [84.958603, 26.0], [85.029602, 101.0], [87.044998, 35.0], [89.024498, 74.0], [91.457603, 21.0], [95.013802, 42.0], [101.0242, 177.0], [112.985603, 32.0], [113.024597, 93.0], [118.389603, 27.0], [119.071602, 77.0], [124.016602, 43.0], [125.024498, 26.0], [139.039902, 68.0], [143.035202, 31.0], [143.190506, 31.0], [161.045898, 129.0], [205.404404, 29.0], [263.11441, 257.0], [281.124512, 687.0], [289.758789, 31.0], [300.03009, 35.0], [335.553497, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Iodo-1H-pyrazolo[3,4-c]pyridine (delta mass: 350.2322 Da; putative annotation: N/A; putative formula: C18H30N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087006:20200222_DOM_IB_OW_1_neg:scan:1049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348613", "EXTRACTSCAN": "27074", "SCANS": "27074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3910310000-f77f8821ebbb4ea9a5b7"}, "peaks": [[53.0336, 55.0], [53.500099, 46.0], [57.170502, 58.0], [60.6068, 53.0], [68.337502, 53.0], [70.294197, 54.0], [70.465698, 51.0], [72.350403, 48.0], [73.687202, 61.0], [82.722298, 54.0], [96.995598, 48.0], [101.6483, 53.0], [106.574501, 50.0], [115.990997, 52.0], [126.896698, 58.0], [126.9048, 999.0], [127.963303, 52.0], [149.828201, 57.0], [150.835495, 88.0], [156.807693, 56.0], [209.742798, 51.0], [225.906693, 52.0], [236.517197, 57.0], [243.938004, 65.0], [272.126495, 53.0], [406.963409, 57.0], [412.231598, 59.0], [441.254089, 53.0], [466.25769, 273.0], [485.530487, 64.0], [594.280518, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 549.4772 Da; putative annotation: N/A; putative formula: C35H59N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.533000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:8476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348614", "EXTRACTSCAN": "27075", "SCANS": "27075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9400033000-7dcc6c835af27b831e05"}, "peaks": [[51.708801, 96.0], [52.3722, 91.0], [53.7668, 93.0], [58.140301, 95.0], [59.0126, 790.0], [70.993797, 226.0], [71.012497, 612.0], [78.957802, 128.0], [85.028198, 197.0], [89.022903, 324.0], [101.023201, 349.0], [102.576103, 99.0], [113.023003, 187.0], [115.919296, 101.0], [119.033401, 263.0], [144.550598, 108.0], [179.055603, 161.0], [306.214813, 122.0], [412.031189, 104.0], [428.798615, 129.0], [520.472412, 910.0], [546.487, 104.0], [584.99231, 121.0], [658.715088, 125.0], [682.523193, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 417.1786 Da; putative annotation: N/A; putative formula: C22H27NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F11:scan:976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348615", "EXTRACTSCAN": "27076", "SCANS": "27076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gi-7900420000-5c5f2eed855e8c3b0392"}, "peaks": [[50.306499, 55.0], [59.013199, 543.0], [71.013298, 403.0], [72.204002, 67.0], [75.094398, 59.0], [77.833504, 64.0], [79.364799, 83.0], [85.029099, 103.0], [89.024101, 559.0], [91.916298, 85.0], [95.144699, 66.0], [101.0242, 162.0], [103.502998, 81.0], [119.035004, 137.0], [123.419502, 80.0], [137.024399, 121.0], [152.048004, 123.0], [155.707993, 83.0], [165.057098, 75.0], [166.063904, 321.0], [179.055801, 89.0], [181.0504, 219.0], [181.087097, 485.0], [184.539597, 82.0], [189.491898, 76.0], [195.066406, 390.0], [204.512207, 76.0], [259.019287, 73.0], [326.163788, 83.0], [388.154205, 81.0], [403.172913, 82.0], [403.66571, 76.0], [406.163513, 207.0], [421.186493, 999.0], [553.230286, 578.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 422.2329 Da; putative annotation: N/A; putative formula: C25H26N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348616", "EXTRACTSCAN": "27077", "SCANS": "27077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-9403110000-8dda90dd753c1757d5bd"}, "peaks": [[59.014198, 999.0], [63.516102, 24.0], [71.014297, 343.0], [73.030098, 140.0], [83.014503, 47.0], [85.030098, 64.0], [89.025002, 442.0], [101.024803, 277.0], [113.025299, 260.0], [116.929298, 91.0], [119.035599, 225.0], [161.046799, 51.0], [179.056396, 40.0], [248.186096, 23.0], [315.039093, 40.0], [333.044708, 32.0], [343.025909, 60.0], [361.0401, 604.0], [379.049408, 58.0], [391.047302, 115.0], [421.058594, 277.0], [481.083099, 52.0], [515.160217, 30.0], [541.264099, 164.0], [559.285278, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybiphenyl (delta mass: 98.2037 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project01_P1_A_a298e905-8aa0-4d76-812d-13deac791670_L_015_NEG_09Dec16_Brandi-WCSH8002:scan:4397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348617", "EXTRACTSCAN": "27078", "SCANS": "27078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0590000000-0ba7496fb12dd479f352"}, "peaks": [[113.101997, 45.0], [119.052399, 476.0], [127.0755, 78.0], [139.082703, 83.0], [141.116501, 38.0], [165.300903, 121.0], [185.067902, 89.0], [189.304703, 98.0], [201.088806, 135.0], [239.101196, 193.0], [240.089203, 163.0], [241.063293, 143.0], [265.23999, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 527.484 Da; putative annotation: N/A; putative formula: C32H66NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.509000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087951:DOM_Interlab-LCMS_Lab1_A_Neg_MS2_rep3:scan:3242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348618", "EXTRACTSCAN": "27079", "SCANS": "27079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-9800000600-9bf7ad45057a998a57ce"}, "peaks": [[75.007202, 166.0], [77.111198, 21.0], [78.230698, 25.0], [85.028, 651.0], [87.007202, 199.0], [89.023201, 138.0], [89.028099, 29.0], [95.012199, 52.0], [99.007202, 93.0], [99.896599, 29.0], [103.0028, 52.0], [113.023102, 903.0], [115.002502, 32.0], [117.018204, 43.0], [118.730103, 25.0], [131.033401, 33.0], [157.013794, 42.0], [175.022095, 38.0], [197.189194, 127.0], [225.184494, 39.0], [268.224487, 35.0], [276.177185, 31.0], [282.276093, 37.0], [467.387512, 30.0], [526.477417, 116.0], [589.539185, 31.0], [702.508484, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 168.115 Da; putative annotation: N/A; putative formula: C10H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:19_AA_ester_V70_F3_phosphite:scan:1343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348619", "EXTRACTSCAN": "27080", "SCANS": "27080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9512000000-19a255e75a075b53b47d"}, "peaks": [[55.018902, 20.0], [57.034401, 85.0], [59.013699, 999.0], [59.015499, 38.0], [69.0345, 38.0], [71.013702, 31.0], [73.029404, 102.0], [81.034401, 51.0], [83.013702, 115.0], [83.050102, 124.0], [85.029404, 94.0], [87.008698, 24.0], [93.034599, 20.0], [95.050201, 37.0], [97.029404, 58.0], [97.065697, 17.0], [99.081398, 70.0], [100.933701, 25.0], [101.0243, 224.0], [106.042397, 22.0], [107.050201, 22.0], [109.029503, 23.0], [109.065697, 51.0], [110.0373, 17.0], [111.045097, 27.0], [113.097099, 74.0], [115.039902, 77.0], [116.9282, 14.0], [121.066101, 22.0], [123.044998, 51.0], [125.097298, 17.0], [127.112801, 33.0], [139.076401, 26.0], [139.112793, 71.0], [147.117493, 16.0], [151.112701, 37.0], [153.056198, 18.0], [163.1129, 18.0], [165.128403, 79.0], [169.123306, 13.0], [177.128494, 115.0], [181.123398, 140.0], [195.138901, 20.0], [203.144104, 30.0], [205.123505, 40.0], [221.154694, 35.0], [223.134003, 60.0], [239.165207, 14.0], [283.155304, 52.0], [301.165894, 515.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3'-monophosphate (delta mass: 306.0246 Da; putative annotation: Uridine 5'-monophosphate; putative formula: C9H11N2O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "652.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348620", "EXTRACTSCAN": "27081", "SCANS": "27081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rt-9520000000-8183efa48cfbaed42a87"}, "peaks": [[78.957603, 979.0], [91.802101, 19.0], [96.968201, 999.0], [111.0187, 150.0], [134.046005, 782.0], [158.924194, 89.0], [174.978806, 32.0], [192.989807, 65.0], [211.000595, 448.0], [214.012802, 36.0], [272.957092, 42.0], [305.017609, 37.0], [323.028015, 67.0], [328.0448, 38.0], [346.054901, 18.0], [384.984009, 15.0], [437.057007, 15.0], [572.114075, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 146.0586 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF84_NEG:scan:4520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348621", "EXTRACTSCAN": "27082", "SCANS": "27082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6791100000-a01ac6512fe28f663446"}, "peaks": [[71.013298, 141.0], [73.0289, 132.0], [75.007896, 11.0], [81.033798, 12.0], [83.013199, 69.0], [85.0289, 56.0], [87.008102, 23.0], [89.023804, 138.0], [97.025902, 15.0], [97.0289, 200.0], [99.044296, 18.0], [101.023804, 340.0], [103.039001, 17.0], [113.023598, 57.0], [115.039101, 30.0], [119.034302, 49.0], [125.023499, 25.0], [127.039101, 30.0], [131.033905, 22.0], [138.142899, 11.0], [143.033997, 38.0], [145.049606, 39.0], [161.044601, 148.0], [163.060303, 113.0], [173.472107, 34.0], [205.070694, 999.0], [247.080795, 90.0], [325.112701, 76.0], [367.122711, 129.0], [409.133087, 195.0], [409.698608, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 504.1672 Da; putative annotation: Linearoside (Gentiana); putative formula: C25H28O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F10_ms2_neg:scan:678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348622", "EXTRACTSCAN": "27083", "SCANS": "27083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-fc9451e324b4edac14c6"}, "peaks": [[59.013401, 161.0], [71.013702, 364.0], [72.992996, 41.0], [85.029999, 25.0], [87.009003, 41.0], [89.024597, 999.0], [90.028198, 30.0], [101.024696, 284.0], [113.024399, 232.0], [119.034599, 339.0], [131.034897, 35.0], [143.034393, 26.0], [149.044998, 12.0], [161.045395, 47.0], [179.055496, 125.0], [341.106812, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Furanacetic acid, 3-(3,4'-dihydroxy-2,5-dimethoxy[1,1'-biphenyl]-4-yl)-2,5-dihydro-5-oxo- (delta mass: 885.2738 Da; putative annotation: N/A; putative formula: C61H35N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1270.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_GG10_01_3061:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348623", "EXTRACTSCAN": "27084", "SCANS": "27084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0039000000-8ec6a9ae22dc4489efe4"}, "peaks": [[113.0224, 16.0], [121.029404, 37.0], [197.212708, 19.0], [202.883804, 14.0], [205.031006, 13.0], [223.074402, 19.0], [223.953003, 13.0], [237.057007, 15.0], [239.071701, 39.0], [251.067398, 11.0], [252.078903, 153.0], [253.913803, 17.0], [267.06369, 198.0], [267.098297, 130.0], [268.039703, 14.0], [268.100891, 31.0], [269.042999, 23.0], [281.099091, 21.0], [282.089813, 43.0], [283.031586, 11.0], [283.061005, 49.0], [297.11731, 14.0], [311.053589, 547.0], [312.060089, 46.0], [318.383514, 17.0], [326.080292, 91.0], [335.705688, 17.0], [341.103088, 999.0], [342.1073, 94.0], [343.110413, 42.0], [353.116608, 11.0], [385.089111, 144.0], [386.102295, 52.0], [388.273499, 17.0], [631.187805, 14.0], [663.381897, 36.0], [664.388123, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 112.0527 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:9993", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348624", "EXTRACTSCAN": "27085", "SCANS": "27085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-6962600000-7f036fa7df626e134007"}, "peaks": [[52.5611, 48.0], [57.837502, 56.0], [58.125198, 50.0], [59.013199, 106.0], [59.659801, 52.0], [60.361198, 50.0], [64.387802, 50.0], [68.118797, 60.0], [71.013199, 79.0], [83.049896, 510.0], [83.950401, 52.0], [85.007401, 57.0], [89.024002, 91.0], [93.801598, 60.0], [109.029503, 145.0], [112.985802, 140.0], [116.511002, 66.0], [120.644699, 58.0], [121.029602, 324.0], [125.024399, 72.0], [129.051804, 62.0], [135.045105, 98.0], [147.045105, 107.0], [169.014099, 171.0], [176.047195, 72.0], [187.076599, 223.0], [188.048096, 196.0], [199.077194, 83.0], [205.087097, 799.0], [206.090195, 75.0], [217.087006, 396.0], [263.488892, 65.0], [300.998901, 98.0], [301.144409, 317.0], [376.168396, 70.0], [423.181305, 999.0], [424.184601, 261.0], [430.512787, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 91.0492 Da; putative annotation: N/A; putative formula: H5N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH5-0803-NEG:scan:1930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348625", "EXTRACTSCAN": "27086", "SCANS": "27086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9130000000-5beb92e50d606a179851"}, "peaks": [[78.9599, 329.0], [96.970299, 999.0], [97.973099, 44.0], [138.982101, 84.0], [139.983902, 17.0], [199.002899, 93.0], [200.006607, 230.0], [229.018494, 22.0], [230.010406, 43.0], [290.040588, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 552.1257 Da; putative annotation: N/A; putative formula: C33H20N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348626", "EXTRACTSCAN": "27087", "SCANS": "27087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-f7dde19a1ab46da850ca"}, "peaks": [[72.991699, 69.0], [109.028099, 65.0], [123.0438, 28.0], [133.028198, 90.0], [135.043793, 427.0], [136.047104, 13.0], [137.0233, 12.0], [147.043793, 18.0], [149.059494, 27.0], [151.038803, 25.0], [159.044006, 28.0], [160.015594, 13.0], [161.023193, 999.0], [161.058502, 18.0], [162.026505, 32.0], [177.018097, 28.0], [178.025803, 13.0], [179.033905, 299.0], [187.039093, 29.0], [193.049698, 196.0], [197.044601, 201.0], [203.033905, 11.0], [221.044693, 15.0], [231.029205, 11.0], [241.050201, 37.0], [243.066101, 32.0], [255.065903, 31.0], [267.066406, 11.0], [269.081696, 23.0], [271.097107, 15.0], [277.0495, 11.0], [295.060486, 50.0], [297.076385, 30.0], [321.0401, 13.0], [339.050507, 54.0], [341.066315, 44.0], [359.077209, 64.0], [373.091614, 21.0], [457.093994, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 351.2405 Da; putative annotation: N/A; putative formula: C20H33NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098478_n:scan:2005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348627", "EXTRACTSCAN": "27088", "SCANS": "27088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9616000000-bcd4ab2d86dd4ede1000"}, "peaks": [[56.446701, 44.0], [59.012299, 522.0], [67.988197, 45.0], [71.012299, 408.0], [83.157303, 42.0], [85.027901, 87.0], [86.5438, 47.0], [89.022797, 581.0], [101.022903, 565.0], [113.022903, 275.0], [119.033302, 290.0], [143.867798, 48.0], [161.043701, 55.0], [179.055695, 65.0], [189.898895, 55.0], [200.134796, 49.0], [200.153793, 50.0], [259.790588, 56.0], [292.228485, 80.0], [322.238007, 72.0], [325.184998, 225.0], [326.187286, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 54.0106 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:7688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348628", "EXTRACTSCAN": "27089", "SCANS": "27089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1940000000-52b1af9a74b9636521cb"}, "peaks": [[59.0131, 176.0], [71.0131, 126.0], [73.028702, 11.0], [85.028999, 18.0], [89.023903, 140.0], [91.9133, 11.0], [95.013496, 11.0], [101.024101, 90.0], [112.985497, 10.0], [113.0243, 63.0], [119.034798, 43.0], [125.0243, 22.0], [134.031906, 11.0], [134.037201, 343.0], [135.040604, 31.0], [141.019501, 13.0], [147.044907, 59.0], [148.052795, 25.0], [149.060501, 227.0], [150.063904, 29.0], [151.0401, 16.0], [160.016296, 116.0], [173.060394, 21.0], [175.039795, 563.0], [176.048599, 145.0], [176.071594, 11.0], [177.019104, 13.0], [178.026901, 56.0], [191.071198, 463.0], [192.043106, 11.0], [192.0746, 59.0], [193.0504, 999.0], [194.044998, 11.0], [194.053696, 138.0], [195.065598, 16.0], [202.026901, 10.0], [207.065903, 96.0], [208.069305, 12.0], [217.0504, 74.0], [219.029694, 13.0], [220.037704, 25.0], [220.061203, 54.0], [235.061096, 647.0], [236.064407, 78.0], [265.071503, 199.0], [266.075195, 48.0], [295.082214, 383.0], [296.085785, 68.0], [323.040588, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Benzyl-3-hydroxy-2-(4-hydroxyphenyl)-2H-furan-5-one (delta mass: 694.1788 Da; putative annotation: N/A; putative formula: C42H26N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_RG6_01_3009:scan:197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348629", "EXTRACTSCAN": "27090", "SCANS": "27090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-ea2f63cd9316772d0213"}, "peaks": [[93.033997, 32.0], [130.043106, 25.0], [131.050201, 78.0], [143.051605, 21.0], [144.029007, 12.0], [145.030594, 12.0], [219.085907, 13.0], [236.085999, 24.0], [237.091904, 999.0], [238.094406, 64.0], [281.083099, 78.0], [443.136993, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 57.0739 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_Top10_NEG:scan:2689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348630", "EXTRACTSCAN": "27091", "SCANS": "27091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-aecdf45eef35dd718297"}, "peaks": [[74.023102, 34.0], [74.023697, 71.0], [74.0243, 111.0], [74.024902, 113.0], [74.025497, 74.0], [74.0261, 36.0], [82.029701, 36.0], [82.030403, 34.0], [100.001503, 73.0], [100.002403, 203.0], [100.003403, 342.0], [100.004303, 424.0], [100.005302, 317.0], [100.006203, 180.0], [100.007202, 57.0], [116.0476, 75.0], [116.048798, 166.0], [116.050003, 265.0], [116.051201, 283.0], [116.052399, 189.0], [116.053596, 96.0], [116.054802, 28.0], [140.048203, 34.0], [140.049698, 56.0], [140.0513, 60.0], [140.052902, 40.0], [142.059494, 34.0], [142.061096, 111.0], [142.062698, 367.0], [142.064407, 691.0], [142.065994, 999.0], [142.067596, 892.0], [142.069199, 549.0], [142.070801, 232.0], [142.072403, 63.0], [156.081894, 31.0], [168.042603, 46.0], [168.044693, 70.0], [168.046707, 69.0], [168.048798, 44.0], [199.082199, 86.0], [199.084793, 157.0], [199.087494, 220.0], [199.090195, 190.0], [199.092804, 115.0], [199.095505, 45.0], [243.072998, 31.0], [243.076599, 47.0], [243.0802, 46.0], [243.083801, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 384.2133 Da; putative annotation: N/A; putative formula: C17H24N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348631", "EXTRACTSCAN": "27092", "SCANS": "27092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9632070000-537457397059517d5e94"}, "peaks": [[57.568699, 86.0], [58.742901, 83.0], [59.012699, 579.0], [61.8144, 78.0], [63.764, 74.0], [71.012802, 124.0], [80.029701, 73.0], [80.500999, 75.0], [86.555702, 92.0], [89.023102, 165.0], [101.0233, 238.0], [110.989502, 75.0], [113.0233, 115.0], [113.994202, 88.0], [123.703102, 79.0], [141.682404, 80.0], [148.478806, 75.0], [161.044693, 164.0], [179.958206, 104.0], [215.625397, 135.0], [215.638702, 167.0], [234.370102, 93.0], [246.813797, 96.0], [247.042496, 96.0], [303.499908, 229.0], [305.264099, 107.0], [517.300171, 88.0], [545.26178, 110.0], [563.270813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 388.1727 Da; putative annotation: N/A; putative formula: C18H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:2476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348632", "EXTRACTSCAN": "27093", "SCANS": "27093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0apr-9720020000-0cb78e7c8225d7a91df8"}, "peaks": [[50.500999, 68.0], [51.634102, 71.0], [56.722401, 83.0], [57.0345, 140.0], [57.048401, 69.0], [59.013901, 999.0], [65.227501, 84.0], [68.995796, 537.0], [71.013802, 362.0], [73.029404, 157.0], [85.029701, 93.0], [89.024498, 171.0], [91.458199, 253.0], [91.463501, 216.0], [101.024498, 343.0], [112.985802, 294.0], [113.024498, 224.0], [119.034798, 99.0], [139.112793, 263.0], [151.060806, 181.0], [167.072006, 308.0], [180.079498, 124.0], [183.102493, 863.0], [185.119995, 126.0], [225.113098, 427.0], [243.124298, 128.0], [268.180511, 108.0], [284.302887, 113.0], [307.967987, 121.0], [377.158691, 194.0], [472.911804, 124.0], [506.927094, 120.0], [521.2276, 194.0], [539.238525, 607.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE (delta mass: 636.2639 Da; putative annotation: N/A; putative formula: C42H32N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:1857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348633", "EXTRACTSCAN": "27094", "SCANS": "27094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6509400000-f54f69f88904f6a20c59"}, "peaks": [[58.0047, 18.0], [59.012501, 582.0], [62.890202, 11.0], [70.4011, 37.0], [71.012497, 521.0], [71.016602, 13.0], [72.991699, 20.0], [73.028099, 67.0], [79.053802, 10.0], [83.012398, 41.0], [85.028099, 142.0], [87.007103, 24.0], [89.023102, 114.0], [95.012604, 26.0], [96.778801, 12.0], [99.007301, 43.0], [101.023003, 169.0], [106.041397, 15.0], [109.064301, 141.0], [113.022903, 98.0], [119.0336, 51.0], [121.064301, 137.0], [122.567398, 10.0], [125.094704, 10.0], [129.757599, 11.0], [133.064407, 79.0], [135.079895, 27.0], [139.074799, 17.0], [143.033005, 12.0], [151.075104, 273.0], [159.865906, 11.0], [161.044601, 54.0], [165.054199, 31.0], [169.085495, 31.0], [177.054001, 15.0], [179.053802, 11.0], [183.064301, 14.0], [183.101196, 22.0], [203.715607, 10.0], [313.128998, 464.0], [331.140503, 11.0], [345.118988, 65.0], [357.118286, 337.0], [375.129395, 153.0], [377.145294, 311.0], [389.144897, 853.0], [407.155212, 999.0], [407.23349, 14.0], [408.161804, 15.0], [477.644196, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 816.3979 Da; putative annotation: N/A; putative formula: C40H66O13P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348634", "EXTRACTSCAN": "27095", "SCANS": "27095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9310000000-2f086786b95d0055c49c"}, "peaks": [[51.1581, 93.0], [53.7201, 122.0], [59.012901, 999.0], [62.5723, 141.0], [65.084702, 109.0], [71.0131, 607.0], [71.709099, 125.0], [72.153198, 111.0], [80.140701, 111.0], [85.028999, 182.0], [89.023804, 599.0], [94.438103, 112.0], [95.013199, 144.0], [95.476097, 127.0], [95.693298, 110.0], [101.0242, 424.0], [110.718498, 134.0], [113.024597, 352.0], [119.035301, 232.0], [179.054794, 166.0], [184.740204, 181.0], [193.826508, 140.0], [221.067093, 275.0], [223.418106, 177.0], [258.585693, 125.0], [308.576904, 131.0], [379.11499, 165.0], [400.884491, 144.0], [458.954498, 151.0], [857.152283, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 399.2364 Da; putative annotation: N/A; putative formula: C21H38NO2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348635", "EXTRACTSCAN": "27096", "SCANS": "27096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400010000-bf4a082474e34c83623a"}, "peaks": [[59.014099, 999.0], [59.345798, 29.0], [60.017502, 79.0], [70.491501, 25.0], [71.014099, 366.0], [72.017601, 24.0], [73.0299, 117.0], [74.033501, 28.0], [85.029999, 66.0], [89.024803, 447.0], [101.024803, 311.0], [102.029099, 34.0], [113.024902, 235.0], [114.028801, 48.0], [119.035698, 188.0], [120.038902, 55.0], [127.040703, 39.0], [131.037003, 31.0], [143.035797, 38.0], [145.051407, 39.0], [161.046295, 66.0], [179.056702, 75.0], [245.441605, 27.0], [293.046906, 73.0], [294.050995, 129.0], [312.063507, 34.0], [413.094788, 35.0], [414.09201, 73.0], [468.149506, 30.0], [518.270813, 188.0], [536.280518, 98.0], [578.165588, 26.0], [578.2901, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 87.0207 Da; putative annotation: N/A; putative formula: C5HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV1_2:scan:2718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348636", "EXTRACTSCAN": "27097", "SCANS": "27097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0950000000-3182aeb908e548728e5c"}, "peaks": [[54.756001, 58.0], [62.890701, 58.0], [72.961998, 55.0], [84.754303, 53.0], [114.096802, 57.0], [130.016602, 107.0], [131.012299, 174.0], [132.262894, 54.0], [143.870804, 53.0], [144.129807, 52.0], [150.664307, 51.0], [154.991501, 56.0], [170.212204, 54.0], [173.026901, 378.0], [174.024002, 999.0], [175.019806, 418.0], [181.008408, 96.0], [218.031006, 86.0], [220.983002, 132.0], [244.025604, 80.0], [258.159393, 62.0], [261.039612, 100.0], [262.038605, 129.0], [281.082092, 61.0], [286.041199, 123.0], [287.0383, 387.0], [288.033295, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR306630 Apigenin (delta mass: 270.0525 Da; putative annotation: N/A; putative formula: C15H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_501:scan:6751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348637", "EXTRACTSCAN": "27098", "SCANS": "27098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-2a999a8439a17ce5cce4"}, "peaks": [[53.688499, 29.0], [58.569801, 31.0], [63.023399, 111.0], [65.002701, 154.0], [66.198303, 31.0], [66.593399, 35.0], [70.216698, 35.0], [72.470001, 41.0], [76.234299, 33.0], [83.013496, 86.0], [91.797302, 38.0], [105.034698, 40.0], [107.013901, 233.0], [117.034698, 999.0], [121.029198, 55.0], [149.024002, 179.0], [151.003906, 260.0], [159.044693, 72.0], [196.705902, 30.0], [225.057007, 50.0], [269.045197, 134.0], [479.805695, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-2-ol (delta mass: 85.0277 Da; putative annotation: N/A; putative formula: C2H3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_179NEG:scan:4181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348638", "EXTRACTSCAN": "27099", "SCANS": "27099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-93a667c2e02f91c0e465"}, "peaks": [[50.111099, 13.0], [79.957901, 33.0], [81.790901, 13.0], [85.984703, 13.0], [92.928902, 27.0], [95.466301, 12.0], [102.035896, 147.0], [107.956802, 14.0], [114.035797, 13.0], [116.051697, 102.0], [116.732697, 13.0], [116.929802, 16.0], [132.982407, 19.0], [139.037598, 14.0], [144.058105, 999.0], [157.078705, 489.0], [189.059296, 20.0], [224.534393, 14.0], [225.803696, 13.0], [229.075806, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 89.0004 Da; putative annotation: N/A; putative formula: C4H-1N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_09-01:scan:1275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348639", "EXTRACTSCAN": "27100", "SCANS": "27100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-9710000000-fcec3c4bd1e8b55eb7f3"}, "peaks": [[71.049698, 11.0], [73.028999, 999.0], [74.032402, 32.0], [123.045197, 19.0], [191.107895, 717.0], [192.111298, 113.0], [195.066299, 10.0], [235.097504, 12.0], [237.113495, 46.0], [237.149704, 21.0], [239.129196, 21.0], [281.140015, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00169372-02_C27H34O16_2-(beta-D-Glucopyranosyloxy)benzyl 3-(hexopyranosyloxy)-6-hydroxy-2-methoxybenzoate (delta mass: 614.1853 Da; putative annotation: N/A; putative formula: C30H35N2O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1227.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A11_RA11_01_8261:scan:288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348640", "EXTRACTSCAN": "27101", "SCANS": "27101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0012-0906100000-2cb4dbc44bb84e194a64"}, "peaks": [[109.027702, 11.0], [121.030403, 16.0], [123.008003, 148.0], [124.016602, 78.0], [125.022598, 12.0], [137.023605, 53.0], [138.031601, 361.0], [139.040405, 267.0], [161.043503, 37.0], [166.025101, 29.0], [181.049103, 66.0], [183.029907, 639.0], [184.033096, 27.0], [193.050797, 58.0], [211.063293, 11.0], [301.091492, 135.0], [313.062592, 16.0], [345.082886, 999.0], [346.085999, 94.0], [435.102509, 14.0], [450.117004, 12.0], [451.124908, 213.0], [452.128296, 28.0], [613.179871, 147.0], [614.179871, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxypinoresinol 4'-O-.beta.-D-glucopyranoside (delta mass: 582.1831 Da; putative annotation: N/A; putative formula: C41H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1117.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_GA9_01_8310:scan:269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348641", "EXTRACTSCAN": "27102", "SCANS": "27102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0319000000-b0de1a8dfc1b288cc826"}, "peaks": [[148.015396, 25.0], [150.031204, 11.0], [151.038101, 14.0], [153.054504, 19.0], [163.039001, 292.0], [164.046402, 16.0], [165.053604, 14.0], [178.026993, 13.0], [179.070801, 29.0], [181.050797, 43.0], [192.043106, 10.0], [193.0495, 130.0], [211.060593, 197.0], [212.064606, 13.0], [269.08139, 46.0], [270.090088, 13.0], [284.10321, 25.0], [313.107697, 43.0], [328.093506, 22.0], [343.118195, 401.0], [344.121887, 33.0], [373.128387, 999.0], [374.132507, 128.0], [375.134186, 11.0], [535.181885, 114.0], [536.184082, 20.0], [581.189514, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 61.0192 Da; putative annotation: N/A; putative formula: H4N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B3_Hilic_neg:scan:2559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348642", "EXTRACTSCAN": "27103", "SCANS": "27103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9500000000-cd129d50e9f26dcb898c"}, "peaks": [[60.0154, 91.0], [61.9893, 103.0], [71.0131, 254.0], [71.022102, 22.0], [72.017998, 67.0], [73.035301, 202.0], [85.028702, 73.0], [88.0392, 999.0], [89.023598, 994.0], [90.0242, 212.0], [101.023499, 185.0], [102.027901, 159.0], [109.0383, 27.0], [113.020103, 112.0], [114.029099, 84.0], [119.034302, 458.0], [120.034103, 86.0], [131.0271, 60.0], [141.0168, 93.0], [161.045898, 100.0], [170.050598, 342.0], [253.168106, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 790.5253 Da; putative annotation: N/A; putative formula: C46H80O4P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "969.581000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:12767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348643", "EXTRACTSCAN": "27104", "SCANS": "27104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-5492000000-40f46d3f43ac73041d95"}, "peaks": [[59.013, 432.0], [71.0131, 346.0], [72.9925, 21.0], [73.028801, 45.0], [81.033897, 24.0], [83.013298, 55.0], [85.029099, 52.0], [87.0084, 78.0], [89.023903, 535.0], [89.026604, 30.0], [90.027397, 23.0], [91.914398, 36.0], [97.029297, 63.0], [99.008598, 24.0], [101.024101, 511.0], [113.0242, 235.0], [114.027298, 20.0], [115.040199, 22.0], [119.034798, 134.0], [125.0242, 219.0], [131.035202, 30.0], [143.034805, 82.0], [161.045303, 104.0], [179.056305, 68.0], [185.045303, 26.0], [185.118195, 51.0], [217.072205, 24.0], [221.067001, 38.0], [235.082108, 209.0], [235.092102, 21.0], [236.085693, 26.0], [253.093399, 52.0], [277.217194, 977.0], [278.220612, 165.0], [287.077911, 26.0], [293.195587, 43.0], [293.212189, 999.0], [294.215607, 156.0], [301.172089, 23.0], [305.088715, 38.0], [397.134888, 488.0], [397.160889, 20.0], [398.138489, 81.0], [415.145294, 174.0], [416.148499, 37.0], [436.133209, 21.0], [501.158997, 20.0], [520.02948, 20.0], [751.693481, 20.0], [793.440308, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 525.4781 Da; putative annotation: N/A; putative formula: C33H59N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "700.503000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:5243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348644", "EXTRACTSCAN": "27105", "SCANS": "27105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9600000000-3bc0493ba158310d3e03"}, "peaks": [[55.017899, 13.0], [57.0336, 55.0], [59.012798, 228.0], [69.0336, 12.0], [71.012901, 597.0], [72.992104, 115.0], [73.028503, 18.0], [75.007797, 153.0], [78.057297, 18.0], [78.060204, 10.0], [83.012901, 18.0], [85.028503, 504.0], [87.007797, 225.0], [89.023399, 123.0], [95.012901, 56.0], [99.007797, 107.0], [101.023399, 31.0], [103.002701, 34.0], [111.007896, 36.0], [113.023499, 999.0], [115.002701, 27.0], [117.018402, 40.0], [129.018494, 63.0], [131.034103, 31.0], [133.013397, 11.0], [139.002899, 39.0], [143.034393, 12.0], [157.013596, 28.0], [171.029297, 20.0], [175.024307, 72.0], [193.035004, 51.0], [197.190796, 86.0], [225.185806, 24.0], [239.238007, 14.0], [243.196899, 27.0], [266.249115, 14.0], [268.228699, 35.0], [282.280701, 33.0], [300.291199, 16.0], [508.474609, 23.0], [526.484985, 66.0], [527.486023, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 384.1253 Da; putative annotation: N/A; putative formula: C21H17N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "676.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348645", "EXTRACTSCAN": "27106", "SCANS": "27106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9210000000-41c9a0167fde185d136b"}, "peaks": [[50.7733, 17.0], [53.674599, 16.0], [54.354, 18.0], [62.555901, 17.0], [69.691399, 22.0], [70.039001, 18.0], [83.013802, 54.0], [89.0243, 999.0], [92.0653, 35.0], [95.415703, 18.0], [140.035202, 54.0], [142.050797, 284.0], [168.539001, 20.0], [202.072601, 113.0], [292.105103, 84.0], [413.130493, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 748.4756 Da; putative annotation: N/A; putative formula: C55H60N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.505000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:3071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348646", "EXTRACTSCAN": "27107", "SCANS": "27107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0790000000-80f24ef5ad30c0a023e7"}, "peaks": [[81.650101, 12.0], [86.2201, 13.0], [87.0075, 17.0], [93.032997, 110.0], [102.0905, 15.0], [108.287804, 13.0], [119.048798, 57.0], [121.028099, 41.0], [133.028397, 16.0], [135.043503, 171.0], [137.022903, 283.0], [143.504898, 13.0], [159.004898, 48.0], [161.022995, 44.0], [163.038803, 45.0], [177.0159, 90.0], [179.033905, 291.0], [185.021103, 222.0], [203.031693, 274.0], [207.028793, 187.0], [221.007004, 15.0], [229.011307, 999.0], [247.022003, 99.0], [427.554199, 15.0], [439.023102, 14.0], [717.865723, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 606.3773 Da; putative annotation: N/A; putative formula: C35H58O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:27_0_M_Control_OBA_C3_Neg:scan:2772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348647", "EXTRACTSCAN": "27108", "SCANS": "27108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8900000300-bd66632e42777e0c503d"}, "peaks": [[71.012398, 749.0], [72.9916, 56.0], [73.028, 159.0], [83.012299, 65.0], [85.028, 292.0], [87.007301, 115.0], [87.043503, 53.0], [89.022903, 999.0], [95.012497, 70.0], [97.028, 17.0], [99.007202, 35.0], [99.043602, 13.0], [101.023003, 866.0], [103.038597, 104.0], [113.023003, 481.0], [115.038597, 88.0], [119.0336, 370.0], [125.022797, 30.0], [125.096001, 21.0], [127.039101, 13.0], [131.033707, 129.0], [143.033798, 189.0], [145.049393, 42.0], [149.044296, 20.0], [161.044296, 55.0], [163.060104, 169.0], [179.055298, 59.0], [205.071198, 126.0], [247.082703, 33.0], [575.359924, 22.0], [721.417419, 904.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmuramic Acid (delta mass: 152.0606 Da; putative annotation: N/A; putative formula: C6H9N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_B_cer_1_2:scan:2020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348648", "EXTRACTSCAN": "27109", "SCANS": "27109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-5219000000-7ddd149b08e2471c1ab9"}, "peaks": [[55.0196, 75.0], [58.028801, 26.0], [59.014099, 52.0], [89.024597, 965.0], [90.026604, 64.0], [101.028801, 68.0], [124.036102, 19.0], [136.038696, 39.0], [142.051193, 90.0], [154.049606, 104.0], [166.054398, 65.0], [184.057907, 68.0], [274.087891, 111.0], [274.1008, 167.0], [275.091614, 84.0], [334.112701, 999.0], [335.113892, 31.0], [354.628601, 190.0], [363.62381, 32.0], [384.633698, 231.0], [385.131714, 99.0], [394.130493, 367.0], [394.145905, 50.0], [435.15509, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Citramalic acid (delta mass: 44.0264 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:010_QC:scan:737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348649", "EXTRACTSCAN": "27110", "SCANS": "27110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200000000-d51a3afd2fcc63935af9"}, "peaks": [[57.034401, 91.0], [59.013699, 50.0], [61.4104, 34.0], [61.417999, 28.0], [64.686302, 25.0], [68.025597, 57.0], [73.029701, 30.0], [79.957397, 27.0], [80.391403, 27.0], [85.029602, 480.0], [87.008797, 999.0], [92.156303, 26.0], [99.009003, 60.0], [99.104301, 27.0], [117.018898, 28.0], [129.019501, 193.0], [147.030106, 73.0], [147.0495, 40.0], [173.045502, 39.0], [191.019699, 42.0], [191.0569, 64.0], [191.068298, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 79.0271 Da; putative annotation: N/A; putative formula: C2HN5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060050:scan:3499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348650", "EXTRACTSCAN": "27111", "SCANS": "27111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0490000000-a4e8b202d2f6aba47578"}, "peaks": [[96.992401, 17.0], [127.093903, 15.0], [128.052597, 43.0], [145.031296, 275.0], [146.092499, 114.0], [164.173004, 130.0], [181.046494, 13.0], [185.068298, 53.0], [215.194199, 24.0], [219.201202, 14.0], [220.154404, 16.0], [222.183594, 15.0], [245.2491, 79.0], [246.070908, 999.0], [247.202194, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 442.2233 Da; putative annotation: N/A; putative formula: C21H35N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348651", "EXTRACTSCAN": "27112", "SCANS": "27112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9310020000-f1316aa2e4b66e4dfae0"}, "peaks": [[59.014099, 999.0], [71.014198, 393.0], [73.029602, 144.0], [78.405899, 57.0], [85.0299, 82.0], [89.024597, 331.0], [101.025398, 259.0], [113.024498, 354.0], [119.036102, 160.0], [161.046494, 74.0], [205.089096, 74.0], [255.036194, 75.0], [283.025787, 71.0], [293.048492, 134.0], [377.641693, 56.0], [517.26947, 421.0], [535.274902, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-(1Z-Octadecenyl)-2-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 97.9764 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "826.536000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_26_NEG_fotoquimica_escuro_MB2_20min:scan:4034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348652", "EXTRACTSCAN": "27113", "SCANS": "27113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090300300-2d979aa9d3978ac6e37c"}, "peaks": [[281.247314, 999.0], [282.252808, 441.0], [283.25, 171.0], [446.303589, 117.0], [464.305786, 83.0], [464.323608, 217.0], [465.307892, 18.0], [466.313995, 144.0], [728.544189, 148.0], [728.565002, 171.0], [729.536011, 75.0], [729.575806, 30.0], [730.567871, 74.0], [730.595825, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 105.0426 Da; putative annotation: N/A; putative formula: C3H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348653", "EXTRACTSCAN": "27114", "SCANS": "27114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9400000000-f89c06eaed75ee455f0d"}, "peaks": [[59.013199, 128.0], [71.013298, 82.0], [74.0242, 32.0], [75.008202, 999.0], [75.010002, 14.0], [75.011398, 13.0], [76.011703, 18.0], [82.029404, 12.0], [88.040001, 12.0], [89.024002, 246.0], [89.026901, 14.0], [91.912003, 22.0], [91.914803, 20.0], [98.024498, 120.0], [100.040199, 276.0], [101.0243, 36.0], [101.0438, 17.0], [104.035202, 96.0], [109.899597, 10.0], [112.040497, 44.0], [113.024399, 23.0], [118.050697, 14.0], [119.034897, 25.0], [131.035004, 39.0], [149.045303, 128.0], [150.048996, 16.0], [169.985992, 23.0], [172.022705, 30.0], [186.939301, 16.0], [190.072296, 34.0], [226.516006, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 114.0318 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348654", "EXTRACTSCAN": "27115", "SCANS": "27115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fba-9322000000-08f744da23045903c464"}, "peaks": [[57.033501, 39.0], [59.012798, 119.0], [66.433098, 35.0], [69.0336, 72.0], [71.012901, 81.0], [72.991997, 101.0], [73.028397, 83.0], [75.007797, 999.0], [77.010002, 39.0], [83.012802, 105.0], [85.028297, 72.0], [87.007698, 118.0], [89.023499, 67.0], [95.0494, 59.0], [97.028397, 570.0], [101.023499, 179.0], [109.028503, 53.0], [111.044502, 39.0], [113.023598, 63.0], [115.039703, 49.0], [121.065102, 41.0], [122.060097, 62.0], [123.044197, 104.0], [123.0802, 44.0], [124.039497, 36.0], [129.018097, 44.0], [138.055405, 57.0], [141.018799, 164.0], [149.023407, 79.0], [181.049805, 53.0], [205.086807, 55.0], [220.838196, 90.0], [220.864502, 149.0], [263.13269, 41.0], [289.113708, 53.0], [293.088898, 217.0], [293.980286, 40.0], [303.155212, 50.0], [307.126892, 82.0], [346.303802, 40.0], [351.089691, 495.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 488.354 Da; putative annotation: N/A; putative formula: C27H52O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096992_n:scan:1656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348655", "EXTRACTSCAN": "27116", "SCANS": "27116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9525000000-afde31d8ede670f3cab0"}, "peaks": [[59.009899, 94.0], [59.012501, 999.0], [71.012299, 220.0], [83.0485, 79.0], [85.028099, 101.0], [89.022797, 153.0], [101.023399, 109.0], [109.064499, 86.0], [112.9841, 126.0], [113.023102, 145.0], [125.096199, 182.0], [149.095398, 85.0], [161.046997, 94.0], [171.101395, 132.0], [202.404694, 93.0], [209.079102, 95.0], [230.098999, 91.0], [289.178101, 89.0], [307.190796, 134.0], [325.150391, 193.0], [325.202789, 597.0], [336.76709, 106.0], [629.928528, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AU108454 Ethopabate|methyl 4-acetamido-2-ethoxybenzoate (delta mass: 97.0586 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:7679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348656", "EXTRACTSCAN": "27117", "SCANS": "27117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-9e1827546237957c8954"}, "peaks": [[108.0187, 25.0], [109.029099, 17.0], [114.056702, 187.0], [126.8834, 18.0], [139.092102, 56.0], [162.8284, 41.0], [167.062698, 206.0], [171.105606, 260.0], [181.080093, 64.0], [200.075699, 23.0], [204.0672, 45.0], [205.076401, 262.0], [205.087204, 34.0], [217.071396, 23.0], [217.0802, 70.0], [218.084198, 165.0], [229.078201, 301.0], [230.080902, 193.0], [231.094604, 999.0], [233.097504, 49.0], [233.117401, 73.0], [241.081802, 321.0], [243.090897, 360.0], [257.074707, 293.0], [259.079987, 38.0], [259.095215, 179.0], [271.083313, 92.0], [271.100311, 26.0], [289.0979, 582.0], [333.097504, 436.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of AICA-riboside; LC-tDDA; CE10 (delta mass: 27.9956 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348657", "EXTRACTSCAN": "27118", "SCANS": "27118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-b9afba9d9d9d653eb4da"}, "peaks": [[82.041603, 13.0], [107.037598, 12.0], [110.037399, 56.0], [125.0476, 999.0], [126.031502, 18.0], [153.041306, 101.0], [257.089813, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 209.1512 Da; putative annotation: N/A; putative formula: C7H15N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-3_NEG:scan:918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348658", "EXTRACTSCAN": "27119", "SCANS": "27119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9402000000-f98c0ed33429e0e7d587"}, "peaks": [[59.014099, 999.0], [60.017502, 121.0], [67.846199, 14.0], [71.014198, 338.0], [72.017403, 93.0], [73.0299, 80.0], [74.033302, 16.0], [81.658997, 16.0], [83.014503, 30.0], [85.029999, 63.0], [86.033203, 31.0], [89.024803, 445.0], [90.028099, 89.0], [101.016602, 17.0], [101.024902, 373.0], [101.032799, 24.0], [102.028297, 101.0], [106.705704, 17.0], [113.025002, 197.0], [114.028603, 60.0], [119.0355, 181.0], [120.039101, 55.0], [121.039398, 17.0], [135.040298, 16.0], [152.085297, 26.0], [153.089294, 18.0], [159.031799, 21.0], [161.046799, 62.0], [162.049301, 24.0], [163.114807, 16.0], [164.116898, 26.0], [180.059998, 15.0], [207.103897, 44.0], [208.1073, 110.0], [226.155396, 43.0], [316.805786, 15.0], [342.072693, 43.0], [388.163513, 622.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 511.3863 Da; putative annotation: N/A; putative formula: C26H45N11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.442000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:3205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348659", "EXTRACTSCAN": "27120", "SCANS": "27120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdr-8910001000-42b2771e76af89f060e3"}, "peaks": [[55.729301, 42.0], [57.033901, 47.0], [57.2174, 50.0], [59.010601, 67.0], [59.013302, 999.0], [60.852501, 51.0], [61.987999, 118.0], [62.424999, 52.0], [68.995499, 58.0], [71.0131, 598.0], [72.9925, 57.0], [75.687103, 56.0], [85.0289, 65.0], [87.813004, 54.0], [89.0242, 559.0], [93.034203, 227.0], [97.065804, 84.0], [100.401299, 53.0], [100.960899, 73.0], [101.024597, 581.0], [111.081802, 51.0], [112.986, 85.0], [113.024696, 236.0], [119.035004, 322.0], [125.097198, 715.0], [147.251007, 54.0], [151.112595, 539.0], [179.055603, 79.0], [187.098206, 365.0], [199.617096, 60.0], [247.560501, 55.0], [255.234695, 310.0], [274.846802, 67.0], [281.285095, 72.0], [296.310486, 71.0], [327.288513, 100.0], [352.894104, 57.0], [464.374695, 101.0], [482.38559, 95.0], [593.953186, 68.0], [644.438904, 357.0], [649.606201, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-dihydroxyphenylacetic acid - 40.0 eV (delta mass: 57.0209 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:1494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348660", "EXTRACTSCAN": "27121", "SCANS": "27121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-4940000000-0fe06c6f39102a73953c"}, "peaks": [[58.969398, 24.0], [66.033501, 57.0], [67.017502, 44.0], [69.033203, 151.0], [70.0075, 95.0], [72.007698, 51.0], [74.023499, 70.0], [82.028503, 71.0], [84.044403, 201.0], [93.033302, 147.0], [94.028603, 39.0], [95.004997, 22.0], [95.012199, 36.0], [96.044098, 65.0], [96.777603, 23.0], [104.1483, 22.0], [108.0438, 28.0], [110.023399, 34.0], [112.038902, 72.0], [119.048698, 381.0], [122.059898, 39.0], [124.0392, 29.0], [134.060196, 52.0], [136.075607, 92.0], [138.054901, 25.0], [140.844498, 22.0], [150.031601, 38.0], [152.070297, 95.0], [163.038803, 214.0], [180.065704, 984.0], [182.0186, 23.0], [213.714493, 24.0], [224.032898, 30.0], [224.055801, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 31.3546 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_05:scan:4417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348661", "EXTRACTSCAN": "27122", "SCANS": "27122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9400000000-0e2e26f8b5dd18f1334c"}, "peaks": [[55.0173, 16.0], [57.033001, 17.0], [59.012299, 681.0], [69.033096, 21.0], [71.012299, 999.0], [72.991501, 21.0], [73.027901, 362.0], [83.012299, 57.0], [85.027901, 165.0], [87.007202, 27.0], [89.022797, 522.0], [91.038399, 25.0], [95.012299, 18.0], [97.027901, 73.0], [101.022797, 927.0], [113.022797, 136.0], [115.038399, 54.0], [119.033401, 61.0], [121.049004, 20.0], [131.033401, 52.0], [143.033401, 16.0], [149.044098, 15.0], [161.044205, 15.0], [163.059692, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 3.019 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082782:ISDnegc:scan:1486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348662", "EXTRACTSCAN": "27123", "SCANS": "27123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0900000000-a62e12322a57a01f9fbf"}, "peaks": [[80.0504, 21.0], [92.050598, 56.0], [94.0298, 19.0], [94.0662, 21.0], [107.037697, 121.0], [108.045502, 651.0], [109.048798, 55.0], [110.024696, 12.0], [110.061096, 63.0], [120.045502, 59.0], [121.053299, 223.0], [122.024803, 86.0], [122.061096, 999.0], [123.028099, 10.0], [123.0326, 30.0], [123.064499, 100.0], [135.032593, 61.0], [136.040405, 33.0], [138.056107, 251.0], [139.027496, 21.0], [139.059494, 24.0], [148.040497, 20.0], [150.056107, 183.0], [151.059402, 21.0], [153.043198, 116.0], [154.046494, 11.0], [166.050995, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 88.0063 Da; putative annotation: N/A; putative formula: C5N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:3599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348663", "EXTRACTSCAN": "27124", "SCANS": "27124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-5920000000-2dc7ea504dbc9ddf7b7c"}, "peaks": [[59.012402, 127.0], [74.023102, 56.0], [78.957397, 483.0], [85.028297, 25.0], [88.039001, 85.0], [96.967903, 999.0], [98.059502, 32.0], [103.918297, 139.0], [110.034103, 274.0], [111.018204, 71.0], [111.037697, 50.0], [113.022797, 38.0], [119.048203, 42.0], [119.122704, 26.0], [124.005798, 174.0], [124.038498, 66.0], [125.033897, 313.0], [128.033493, 59.0], [128.949707, 28.0], [129.036804, 25.0], [130.060806, 30.0], [130.085403, 93.0], [131.032196, 26.0], [134.045395, 367.0], [135.048706, 88.0], [138.978806, 38.0], [141.017502, 32.0], [141.054092, 34.0], [143.117203, 29.0], [144.064804, 43.0], [145.096405, 422.0], [147.043594, 60.0], [151.024094, 115.0], [164.069901, 253.0], [167.044495, 107.0], [172.041702, 36.0], [172.541306, 28.0], [174.978394, 32.0], [211.000107, 85.0], [221.477203, 32.0], [221.498505, 46.0], [226.154297, 57.0], [234.974503, 32.0], [257.076385, 491.0], [273.029999, 53.0], [299.157715, 50.0], [300.051208, 26.0], [316.914307, 104.0], [317.075714, 44.0], [317.166199, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (delta mass: 15.0196 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_C4:scan:584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348664", "EXTRACTSCAN": "27125", "SCANS": "27125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2930000000-8147e214ee811842920c"}, "peaks": [[53.489399, 45.0], [56.129902, 48.0], [57.6325, 42.0], [58.759201, 44.0], [59.013199, 77.0], [64.762398, 49.0], [70.318703, 50.0], [109.797997, 51.0], [136.752502, 50.0], [155.793396, 52.0], [161.060699, 51.0], [162.031998, 999.0], [172.542801, 62.0], [177.056396, 88.0], [206.022202, 92.0], [221.0448, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 79.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:12112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348665", "EXTRACTSCAN": "27126", "SCANS": "27126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9300000000-4cb60731d671f49dcc49"}, "peaks": [[71.013397, 105.0], [71.013702, 112.0], [71.014, 75.0], [79.956398, 100.0], [79.956703, 264.0], [79.957001, 440.0], [79.957397, 525.0], [79.957703, 380.0], [79.958099, 210.0], [80.9645, 157.0], [80.964897, 260.0], [80.965202, 305.0], [80.965599, 218.0], [80.965897, 120.0], [96.958504, 86.0], [96.959, 318.0], [96.959396, 650.0], [96.9599, 999.0], [96.960297, 981.0], [96.9608, 628.0], [96.961197, 300.0], [96.9617, 88.0], [100.039703, 88.0], [100.040199, 138.0], [100.040703, 139.0], [100.0411, 90.0], [118.965302, 105.0], [118.966003, 164.0], [118.966599, 165.0], [118.967201, 106.0], [138.968796, 69.0], [138.969604, 146.0], [138.970398, 230.0], [138.9711, 234.0], [138.971893, 152.0], [138.972702, 74.0], [146.960297, 93.0], [146.961105, 131.0], [146.962006, 112.0], [146.962799, 68.0], [152.986298, 78.0], [174.954407, 116.0], [174.955505, 188.0], [174.956604, 205.0], [174.957703, 139.0], [174.958801, 73.0], [198.991699, 71.0], [300.037292, 81.0], [300.039795, 110.0], [300.042206, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Naphthoresorcinol (delta mass: 119.9976 Da; putative annotation: N/A; putative formula: C3H5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:1140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348666", "EXTRACTSCAN": "27127", "SCANS": "27127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0190000000-3a1ab1809b889529a66d"}, "peaks": [[85.027802, 24.0], [120.960403, 15.0], [131.048996, 10.0], [145.064896, 11.0], [148.955597, 39.0], [155.997498, 13.0], [157.064896, 68.0], [158.035995, 30.0], [159.044098, 51.0], [171.043793, 27.0], [171.080307, 13.0], [172.051498, 36.0], [173.060104, 62.0], [178.018097, 24.0], [183.992905, 31.0], [185.024307, 12.0], [186.031296, 25.0], [191.026306, 12.0], [192.033203, 14.0], [193.041595, 33.0], [199.039001, 25.0], [199.075806, 92.0], [200.047394, 164.0], [201.055099, 191.0], [215.071198, 56.0], [221.000397, 13.0], [222.008194, 33.0], [225.054901, 12.0], [227.034302, 72.0], [228.042496, 74.0], [235.052994, 999.0], [236.023697, 13.0], [237.032303, 258.0], [243.066193, 412.0], [250.920395, 12.0], [251.048004, 38.0], [264.019501, 714.0], [279.042999, 705.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 364.1889 Da; putative annotation: N/A; putative formula: C20H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348667", "EXTRACTSCAN": "27128", "SCANS": "27128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w1-9520200000-7424b18d4391032c4e35"}, "peaks": [[57.032902, 150.0], [59.012402, 570.0], [71.012299, 473.0], [75.007202, 354.0], [85.027901, 999.0], [87.007202, 183.0], [91.791901, 151.0], [95.012497, 205.0], [99.007401, 435.0], [113.023003, 966.0], [117.018204, 220.0], [124.721802, 129.0], [129.017807, 155.0], [135.043701, 314.0], [175.023499, 194.0], [192.775208, 170.0], [263.666992, 133.0], [280.168213, 420.0], [295.191986, 580.0], [413.200806, 149.0], [471.223694, 534.0], [493.1987, 178.0], [539.209229, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxybenzoic acid (delta mass: 115.9743 Da; putative annotation: N/A; putative formula: C3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:7263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348668", "EXTRACTSCAN": "27129", "SCANS": "27129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0960000000-c86eee0b1d0c1d4dacff"}, "peaks": [[88.495697, 12.0], [91.914299, 23.0], [93.034302, 40.0], [105.0345, 42.0], [108.750504, 11.0], [121.029503, 109.0], [122.032799, 12.0], [125.024101, 12.0], [133.029602, 110.0], [135.045105, 23.0], [137.024597, 25.0], [137.700104, 12.0], [139.0401, 36.0], [149.024399, 150.0], [150.027802, 18.0], [151.040207, 22.0], [161.024307, 51.0], [165.019394, 31.0], [167.034897, 88.0], [169.014404, 11.0], [175.305496, 11.0], [176.982895, 23.0], [177.019302, 999.0], [178.022598, 97.0], [178.738495, 11.0], [179.023895, 16.0], [179.035202, 33.0], [193.014496, 79.0], [205.014206, 180.0], [206.017502, 14.0], [219.389496, 14.0], [221.009094, 38.0], [222.012405, 15.0], [223.015701, 11.0], [223.024796, 963.0], [224.028198, 140.0], [225.040604, 29.0], [267.014709, 42.0], [267.050598, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100988 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid (delta mass: 2.9419 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D10_18:scan:4416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348669", "EXTRACTSCAN": "27130", "SCANS": "27130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-56a17d67756ec488b794"}, "peaks": [[59.854698, 52.0], [67.481796, 58.0], [107.929398, 59.0], [111.472099, 63.0], [118.992401, 999.0], [119.986702, 62.0], [124.857201, 59.0], [140.303101, 77.0], [141.903397, 76.0], [152.8862, 64.0], [160.038605, 68.0], [160.646194, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 206.0574 Da; putative annotation: N/A; putative formula: C11H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:10219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348670", "EXTRACTSCAN": "27131", "SCANS": "27131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3419100000-7883661e0b4ac6cbf53d"}, "peaks": [[50.282902, 36.0], [53.448799, 41.0], [53.463501, 39.0], [55.574299, 37.0], [55.7831, 40.0], [56.1656, 36.0], [60.622299, 37.0], [61.2169, 38.0], [64.708603, 38.0], [69.677902, 38.0], [70.385399, 40.0], [71.0131, 44.0], [83.359596, 42.0], [88.797997, 38.0], [89.905701, 40.0], [91.598701, 39.0], [102.920799, 45.0], [109.029503, 61.0], [109.317001, 50.0], [110.200401, 42.0], [118.216599, 49.0], [121.029404, 80.0], [125.0242, 46.0], [125.2425, 39.0], [133.811203, 47.0], [135.418106, 46.0], [146.408905, 41.0], [151.003494, 132.0], [164.607697, 43.0], [169.013901, 73.0], [178.998795, 91.0], [199.990402, 46.0], [241.301193, 55.0], [255.030304, 116.0], [271.024994, 116.0], [285.0401, 53.0], [300.027588, 999.0], [301.034393, 553.0], [302.037811, 68.0], [315.051605, 48.0], [327.124207, 97.0], [346.502686, 50.0], [357.194489, 43.0], [411.041809, 49.0], [436.266602, 44.0], [463.088715, 131.0], [513.744202, 48.0], [591.932373, 52.0], [618.570618, 50.0], [622.013428, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 121.9851 Da; putative annotation: N/A; putative formula: C2H2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:8055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348671", "EXTRACTSCAN": "27132", "SCANS": "27132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-0960000000-f93b41d5a6cac482ced8"}, "peaks": [[59.013, 37.0], [83.049698, 38.0], [85.028702, 41.0], [85.821999, 38.0], [93.034103, 38.0], [109.029503, 39.0], [119.050102, 999.0], [120.053299, 103.0], [121.029297, 95.0], [125.024399, 55.0], [129.019501, 37.0], [135.044907, 81.0], [145.029404, 454.0], [146.938507, 68.0], [149.024307, 56.0], [161.024399, 109.0], [161.060806, 105.0], [163.003601, 61.0], [163.039703, 256.0], [177.019196, 69.0], [189.019302, 106.0], [189.055496, 50.0], [190.026794, 40.0], [191.034607, 64.0], [203.071304, 72.0], [204.006393, 45.0], [205.014496, 98.0], [206.021896, 48.0], [206.992905, 163.0], [207.030197, 82.0], [209.0457, 46.0], [221.009094, 156.0], [222.0168, 103.0], [233.009201, 274.0], [234.013306, 42.0], [235.060699, 38.0], [247.996597, 54.0], [249.040207, 112.0], [256.042297, 39.0], [261.004395, 39.0], [264.999603, 40.0], [266.006805, 66.0], [276.668793, 40.0], [293.029999, 337.0], [293.066101, 46.0], [294.034485, 41.0], [295.04599, 75.0], [320.709808, 38.0], [325.056702, 108.0], [325.092499, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-indole-2-carbaldehyde (delta mass: 732.7623 Da; putative annotation: N/A; putative formula: C52H96N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "954.718000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087006:20200226_DOM_BF_SZ_2_neg:scan:1178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348672", "EXTRACTSCAN": "27133", "SCANS": "27133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9200000000-88744aed2fea319bc6c2"}, "peaks": [[52.366299, 61.0], [52.580399, 50.0], [53.726898, 45.0], [59.214802, 64.0], [63.6329, 47.0], [64.4235, 51.0], [66.393501, 58.0], [74.853996, 56.0], [75.557503, 61.0], [75.995903, 57.0], [78.620796, 47.0], [78.9188, 865.0], [78.9963, 53.0], [80.916801, 999.0], [86.014397, 69.0], [88.365898, 55.0], [89.901497, 52.0], [92.730904, 52.0], [96.145897, 60.0], [98.527199, 48.0], [102.002296, 49.0], [103.5401, 48.0], [103.718102, 53.0], [105.3825, 58.0], [110.762398, 60.0], [118.610703, 48.0], [119.207397, 52.0], [120.976303, 54.0], [133.308594, 56.0], [146.120697, 59.0], [149.831497, 61.0], [174.360001, 59.0], [193.354904, 61.0], [197.789993, 58.0], [221.163605, 56.0], [221.952194, 84.0], [222.729797, 56.0], [495.391815, 54.0], [570.193176, 65.0], [604.51062, 59.0], [648.003113, 55.0], [918.758972, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 558.3055 Da; putative annotation: N/A; putative formula: C29H42N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348673", "EXTRACTSCAN": "27134", "SCANS": "27134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9628000000-ccaf40aa8f0bf0754d94"}, "peaks": [[57.033699, 58.0], [59.0131, 178.0], [71.013199, 213.0], [72.9925, 117.0], [73.028801, 45.0], [75.003998, 14.0], [75.008102, 293.0], [85.028999, 501.0], [86.032303, 17.0], [87.008202, 81.0], [89.024002, 79.0], [92.083199, 68.0], [95.013496, 95.0], [96.959999, 115.0], [98.955498, 15.0], [99.008499, 127.0], [101.023804, 17.0], [103.003502, 58.0], [111.0084, 16.0], [113.024498, 771.0], [114.027702, 49.0], [115.003899, 40.0], [117.019302, 45.0], [129.019394, 35.0], [131.034897, 16.0], [133.014496, 21.0], [152.933395, 10.0], [157.014206, 23.0], [169.086594, 37.0], [175.024796, 127.0], [186.077606, 11.0], [193.035202, 168.0], [211.039993, 18.0], [211.133896, 490.0], [212.137405, 63.0], [251.137405, 10.0], [345.114014, 18.0], [345.155701, 449.0], [346.158386, 112.0], [383.150909, 13.0], [385.167908, 82.0], [386.1716, 84.0], [387.165894, 999.0], [388.170502, 165.0], [733.27948, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 224.9752 Da; putative annotation: N/A; putative formula: C2H-1N11O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:4420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348674", "EXTRACTSCAN": "27135", "SCANS": "27135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9600000000-78b940343c76113b620c"}, "peaks": [[55.017502, 37.0], [57.033298, 163.0], [59.012501, 532.0], [71.012497, 528.0], [72.991699, 217.0], [73.028099, 159.0], [75.007301, 580.0], [78.957497, 79.0], [79.955902, 64.0], [83.012398, 45.0], [85.028, 933.0], [87.007301, 199.0], [88.038902, 38.0], [89.022903, 195.0], [95.012398, 174.0], [96.958603, 64.0], [97.028099, 38.0], [99.007401, 227.0], [99.924301, 165.0], [100.932198, 107.0], [101.023003, 77.0], [103.002296, 100.0], [113.023102, 999.0], [114.0261, 59.0], [115.002296, 83.0], [115.0196, 91.0], [115.919296, 125.0], [116.9272, 534.0], [117.018097, 71.0], [117.927101, 57.0], [124.006302, 57.0], [129.017899, 92.0], [131.033997, 57.0], [133.012802, 45.0], [138.054794, 104.0], [148.075806, 72.0], [154.946198, 45.0], [157.013199, 47.0], [175.0242, 88.0], [187.040695, 72.0], [193.033997, 63.0], [198.039703, 45.0], [198.953201, 62.0], [223.133102, 44.0], [232.923401, 39.0], [262.144287, 39.0], [274.881409, 41.0], [363.1651, 92.0], [367.106598, 37.0], [370.870392, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 460.0791 Da; putative annotation: N/A; putative formula: C20H21N4O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348675", "EXTRACTSCAN": "27136", "SCANS": "27136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-8790100000-b57a511836a0c1077a6a"}, "peaks": [[59.012501, 267.0], [60.991699, 119.0], [71.012398, 233.0], [72.991699, 409.0], [73.028, 73.0], [85.028, 212.0], [88.986603, 848.0], [89.023003, 194.0], [91.798401, 56.0], [93.032898, 33.0], [95.0121, 37.0], [99.007103, 38.0], [101.023102, 182.0], [103.002296, 136.0], [109.028, 37.0], [113.023102, 418.0], [117.033203, 34.0], [119.048798, 32.0], [129.018402, 31.0], [131.033707, 58.0], [133.028397, 38.0], [134.035599, 41.0], [135.0439, 288.0], [137.023102, 62.0], [149.059402, 52.0], [160.015106, 43.0], [161.023193, 221.0], [163.003006, 32.0], [163.038193, 43.0], [165.9897, 33.0], [175.039001, 65.0], [179.033798, 121.0], [180.065903, 43.0], [193.034195, 84.0], [193.049896, 36.0], [197.044403, 65.0], [241.013901, 31.0], [255.029099, 159.0], [256.036102, 38.0], [267.066589, 30.0], [269.008789, 76.0], [269.047089, 31.0], [283.024414, 566.0], [284.032288, 999.0], [285.039886, 618.0], [311.019501, 35.0], [403.044312, 41.0], [431.039703, 92.0], [433.093689, 125.0], [459.072388, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:1 (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.492000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:3504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348676", "EXTRACTSCAN": "27137", "SCANS": "27137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-8912b827beb26066cc13"}, "peaks": [[56.0569, 22.0], [61.7785, 26.0], [69.286201, 22.0], [88.653702, 24.0], [120.796501, 28.0], [125.655998, 28.0], [146.894302, 25.0], [158.532898, 26.0], [197.402206, 28.0], [198.416504, 30.0], [220.502899, 26.0], [225.178604, 25.0], [250.005798, 29.0], [281.248291, 999.0], [299.258514, 175.0], [563.502502, 106.0], [631.491028, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 170.2039 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_78NEG:scan:5525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348677", "EXTRACTSCAN": "27138", "SCANS": "27138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0292-5916000000-294b469b171bd942cb77"}, "peaks": [[71.014198, 139.0], [72.839203, 10.0], [72.9935, 46.0], [73.0298, 11.0], [75.009102, 41.0], [83.014397, 16.0], [85.029999, 543.0], [87.009399, 45.0], [88.129601, 13.0], [89.025002, 18.0], [95.014503, 199.0], [96.9608, 67.0], [99.009499, 86.0], [101.0252, 24.0], [103.004501, 27.0], [108.732101, 13.0], [111.009201, 15.0], [111.354599, 14.0], [113.0252, 900.0], [115.004402, 46.0], [115.111504, 13.0], [116.119301, 14.0], [116.929298, 66.0], [117.019997, 18.0], [117.936501, 11.0], [129.020294, 35.0], [133.015198, 38.0], [133.414307, 13.0], [157.015305, 13.0], [165.074097, 14.0], [169.124603, 691.0], [175.026093, 103.0], [197.494904, 14.0], [247.208801, 86.0], [253.146698, 20.0], [265.219208, 56.0], [283.230408, 18.0], [285.209595, 21.0], [291.199707, 36.0], [309.209686, 92.0], [322.108612, 13.0], [324.079102, 12.0], [327.220306, 178.0], [344.661407, 152.0], [345.06781, 12.0], [345.1586, 73.0], [345.23111, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 117.9162 Da; putative annotation: N/A; putative formula: C2H-2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M3-0803-NEG:scan:3668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348678", "EXTRACTSCAN": "27139", "SCANS": "27139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6419000000-1335c0c042f3196e34c4"}, "peaks": [[78.958504, 454.0], [92.025703, 28.0], [96.968903, 291.0], [135.030396, 373.0], [138.979904, 41.0], [150.980499, 75.0], [192.989197, 44.0], [211.000702, 160.0], [345.928711, 23.0], [347.039215, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TRICARBALLYLIC ACID (delta mass: 58.0407 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:6824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348679", "EXTRACTSCAN": "27140", "SCANS": "27140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9400000000-596288e0301cf29dd760"}, "peaks": [[41.0014, 40.0], [55.015301, 17.0], [56.309101, 17.0], [59.011101, 61.0], [61.985199, 20.0], [63.538399, 17.0], [68.826401, 20.0], [69.0317, 647.0], [69.513702, 17.0], [69.751701, 17.0], [69.963203, 17.0], [70.874802, 17.0], [71.009804, 81.0], [75.0009, 20.0], [76.960899, 17.0], [79.014999, 17.0], [79.957199, 40.0], [85.029297, 40.0], [86.770798, 20.0], [87.042, 999.0], [87.2519, 17.0], [87.559402, 17.0], [88.281502, 17.0], [97.065002, 20.0], [99.073303, 61.0], [113.021797, 138.0], [114.996597, 20.0], [125.020302, 17.0], [127.0746, 61.0], [129.019608, 17.0], [130.628906, 17.0], [131.035599, 40.0], [136.935593, 101.0], [145.085602, 17.0], [154.938904, 343.0], [156.777603, 17.0], [157.015305, 81.0], [157.577606, 20.0], [158.054306, 17.0], [159.031097, 17.0], [160.986603, 20.0], [171.062897, 20.0], [172.954102, 61.0], [175.024704, 17.0], [190.019501, 17.0], [190.977707, 17.0], [196.905899, 40.0], [214.912598, 40.0], [232.906403, 20.0], [233.163803, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 436.303 Da; putative annotation: N/A; putative formula: C27H40N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B12_106:scan:1382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348680", "EXTRACTSCAN": "27141", "SCANS": "27141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9407000000-44b4fa36f3bd250b0137"}, "peaks": [[52.273998, 13.0], [55.018101, 28.0], [59.0103, 27.0], [59.013199, 452.0], [71.013397, 235.0], [72.992401, 25.0], [73.0289, 56.0], [74.8741, 14.0], [83.013603, 26.0], [85.029099, 72.0], [87.0084, 19.0], [89.0242, 220.0], [99.008598, 31.0], [101.024399, 309.0], [113.024399, 80.0], [116.123199, 18.0], [119.034698, 84.0], [130.795197, 16.0], [131.034805, 18.0], [156.442795, 15.0], [161.045502, 46.0], [179.056503, 58.0], [281.225891, 15.0], [307.139893, 18.0], [307.176208, 999.0], [307.212891, 27.0], [547.797791, 20.0], [578.967407, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 416.128 Da; putative annotation: N/A; putative formula: C19H16N10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_RA12_01_2974:scan:361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348681", "EXTRACTSCAN": "27142", "SCANS": "27142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2981000000-05d36dae78b11adacae4"}, "peaks": [[83.052299, 191.0], [83.108002, 68.0], [189.093399, 999.0], [189.306396, 73.0], [205.091293, 442.0], [207.067505, 223.0], [221.075195, 273.0], [295.135498, 106.0], [307.005188, 197.0], [472.083008, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 788.4563 Da; putative annotation: N/A; putative formula: C54H64N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "949.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348682", "EXTRACTSCAN": "27143", "SCANS": "27143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7900110307-32115304006cf0852125"}, "peaks": [[71.012703, 283.0], [73.028397, 146.0], [83.012802, 46.0], [85.028397, 160.0], [87.007698, 22.0], [89.0233, 178.0], [95.012703, 28.0], [97.028297, 28.0], [99.007599, 36.0], [101.0233, 499.0], [103.039001, 49.0], [111.007599, 27.0], [113.0233, 206.0], [115.038902, 14.0], [119.033997, 66.0], [125.022903, 16.0], [127.038696, 14.0], [129.017899, 16.0], [131.034103, 17.0], [141.018295, 12.0], [143.033707, 41.0], [159.029007, 47.0], [161.044693, 98.0], [163.060104, 34.0], [205.071198, 21.0], [247.081299, 12.0], [247.941193, 11.0], [433.331512, 129.0], [577.373474, 29.0], [595.385315, 127.0], [652.698792, 11.0], [739.426697, 61.0], [741.438171, 13.0], [757.437683, 314.0], [903.494812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 702.6165 Da; putative annotation: N/A; putative formula: C45H82O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.673000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_8:scan:3994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348683", "EXTRACTSCAN": "27144", "SCANS": "27144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-9800000000-11e2f5224064261c7788"}, "peaks": [[56.0336, 14.0], [57.0331, 18.0], [58.004501, 21.0], [59.012299, 917.0], [59.9771, 11.0], [63.958302, 11.0], [71.012299, 561.0], [71.333801, 11.0], [72.9916, 37.0], [73.028198, 32.0], [83.012497, 38.0], [85.028198, 39.0], [87.0075, 18.0], [89.023003, 924.0], [95.012703, 43.0], [101.023003, 999.0], [103.564697, 14.0], [108.652, 12.0], [112.9841, 29.0], [113.023102, 265.0], [119.033699, 782.0], [131.034103, 40.0], [143.033798, 70.0], [149.045105, 29.0], [161.044907, 36.0], [169.723694, 14.0], [179.055099, 165.0], [502.861908, 13.0], [600.197571, 14.0], [706.319885, 15.0], [784.060913, 17.0], [822.510925, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 127.0642 Da; putative annotation: N/A; putative formula: C6H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D006d-14:scan:158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348684", "EXTRACTSCAN": "27145", "SCANS": "27145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9813000000-8113ca193ea774daf8ba"}, "peaks": [[58.0284, 105.0], [59.012501, 598.0], [69.033096, 41.0], [71.012497, 191.0], [73.028099, 60.0], [74.023399, 38.0], [82.028503, 31.0], [83.012398, 42.0], [85.028397, 66.0], [87.0075, 999.0], [87.012901, 48.0], [96.9589, 36.0], [97.028099, 90.0], [97.656998, 27.0], [98.023598, 36.0], [98.059898, 28.0], [100.0392, 393.0], [101.023201, 424.0], [108.044601, 60.0], [109.028603, 80.0], [114.054901, 166.0], [115.002098, 41.0], [122.060097, 32.0], [124.039398, 63.0], [126.055, 90.0], [127.039398, 36.0], [128.033997, 44.0], [129.018295, 142.0], [138.055099, 155.0], [140.070694, 74.0], [142.049896, 67.0], [148.041504, 27.0], [150.055405, 80.0], [162.055206, 47.0], [167.020798, 33.0], [168.065994, 77.0], [180.067093, 34.0], [187.108704, 43.0], [194.046204, 46.0], [202.071899, 39.0], [210.076401, 49.0], [218.102905, 47.0], [253.013199, 30.0], [266.087799, 30.0], [272.078308, 216.0], [292.887085, 28.0], [300.118195, 31.0], [304.104187, 334.0], [332.100189, 37.0], [364.125397, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 404.1609 Da; putative annotation: N/A; putative formula: C19H33O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:8989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348685", "EXTRACTSCAN": "27146", "SCANS": "27146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9715000000-cc4b134833643d4bdb7a"}, "peaks": [[50.9366, 58.0], [56.047401, 59.0], [59.013199, 613.0], [59.198101, 64.0], [59.597801, 56.0], [62.149799, 59.0], [63.999901, 59.0], [70.613297, 59.0], [71.013397, 395.0], [89.024101, 606.0], [92.650002, 80.0], [101.0243, 389.0], [112.985703, 145.0], [113.024399, 191.0], [119.035103, 295.0], [133.373093, 76.0], [141.347702, 76.0], [143.7332, 79.0], [165.055695, 232.0], [178.229004, 82.0], [195.066498, 112.0], [203.638306, 70.0], [208.215698, 77.0], [212.813904, 73.0], [216.246994, 76.0], [221.872894, 78.0], [300.99881, 999.0], [304.1604, 80.0], [343.131287, 80.0], [385.911499, 78.0], [474.364014, 93.0], [490.956207, 87.0], [576.189575, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 896.6064 Da; putative annotation: N/A; putative formula: C51H84N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1075.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348686", "EXTRACTSCAN": "27147", "SCANS": "27147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9300040000-377d74e4e5a0579562bf"}, "peaks": [[50.783298, 22.0], [52.162701, 26.0], [53.635101, 29.0], [55.018002, 28.0], [59.010201, 59.0], [59.013, 908.0], [59.702599, 29.0], [59.7052, 54.0], [71.0131, 352.0], [73.0289, 53.0], [75.343201, 31.0], [77.845001, 33.0], [78.183098, 29.0], [80.351898, 30.0], [85.028999, 116.0], [89.023804, 476.0], [89.591202, 28.0], [92.416298, 27.0], [101.024002, 359.0], [103.294098, 32.0], [113.023804, 200.0], [119.034798, 225.0], [122.501404, 35.0], [161.045807, 31.0], [179.056198, 119.0], [229.982101, 45.0], [351.698486, 35.0], [375.276611, 55.0], [438.118195, 31.0], [537.246826, 38.0], [537.328186, 999.0], [715.789612, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 322.1784 Da; putative annotation: N/A; putative formula: C18H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:6390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348687", "EXTRACTSCAN": "27148", "SCANS": "27148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9400300000-b9f19b6af729e9c97aaf"}, "peaks": [[54.257301, 46.0], [56.800098, 46.0], [57.033001, 56.0], [59.012299, 999.0], [67.197899, 49.0], [68.272598, 48.0], [70.243202, 50.0], [71.012299, 726.0], [72.9916, 75.0], [73.028, 318.0], [74.6259, 49.0], [83.012398, 161.0], [85.027802, 150.0], [88.286201, 51.0], [89.022903, 253.0], [92.108299, 283.0], [95.0121, 79.0], [99.043999, 75.0], [101.023102, 623.0], [106.989502, 54.0], [113.023003, 212.0], [114.7705, 56.0], [119.033501, 117.0], [127.7145, 61.0], [137.096497, 76.0], [149.0448, 56.0], [162.983307, 58.0], [175.038895, 176.0], [175.609802, 56.0], [193.048904, 99.0], [235.059906, 112.0], [295.105713, 75.0], [402.365295, 65.0], [411.203888, 99.0], [429.213501, 125.0], [445.8255, 72.0], [453.0065, 64.0], [471.226501, 363.0], [471.311005, 566.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00175 PE 34:1 (delta mass: 759.8524 Da; putative annotation: N/A; putative formula: C50H105N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1476.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DE3-2:scan:4013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348688", "EXTRACTSCAN": "27149", "SCANS": "27149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000100-ee22549729aa33ecdc40"}, "peaks": [[253.217499, 119.0], [254.2211, 22.0], [255.233398, 160.0], [281.249115, 999.0], [282.251801, 111.0], [283.256409, 14.0], [283.264099, 73.0], [309.280487, 14.0], [452.278412, 42.0], [478.293091, 19.0], [664.960327, 10.0], [698.926025, 14.0], [716.52478, 148.0], [742.539673, 32.0], [743.54541, 21.0], [744.553589, 71.0], [773.536682, 20.0], [1175.255127, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8,16-dihydroxyserrulat-19-oic acid (delta mass: 28.1153 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:2129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348689", "EXTRACTSCAN": "27150", "SCANS": "27150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0491000000-e40cd316c656ac69ccba"}, "peaks": [[120.4002, 24.0], [143.048706, 48.0], [146.067703, 30.0], [159.078003, 144.0], [160.087494, 124.0], [161.088699, 61.0], [173.0625, 41.0], [175.078598, 123.0], [187.092697, 27.0], [188.084106, 47.0], [189.060394, 54.0], [190.065796, 46.0], [191.059998, 37.0], [192.080597, 40.0], [203.070496, 31.0], [205.081406, 28.0], [271.187103, 26.0], [273.187897, 28.0], [285.182312, 47.0], [286.175507, 37.0], [287.193695, 62.0], [289.210693, 999.0], [290.218597, 281.0], [291.233612, 49.0], [315.200195, 47.0], [317.211395, 121.0], [319.201111, 40.0], [333.212494, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309402 Methoxytyrosine (delta mass: 176.0321 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:3192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348690", "EXTRACTSCAN": "27151", "SCANS": "27151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7910000000-24fec1b7f2520d2ccbfa"}, "peaks": [[53.5425, 34.0], [59.012402, 147.0], [67.405998, 38.0], [67.481499, 36.0], [71.012398, 151.0], [72.991699, 91.0], [74.039803, 41.0], [75.007103, 41.0], [75.214897, 41.0], [78.039398, 36.0], [82.083801, 40.0], [85.028099, 198.0], [89.022797, 55.0], [94.028397, 175.0], [95.012398, 60.0], [97.158302, 48.0], [99.007103, 91.0], [99.225899, 46.0], [101.426498, 41.0], [103.002502, 43.0], [113.023003, 188.0], [114.931, 52.0], [121.729103, 42.0], [124.038902, 999.0], [129.398407, 47.0], [130.432999, 40.0], [140.897507, 46.0], [148.925598, 46.0], [209.104904, 47.0], [210.076599, 158.0], [236.843704, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 256.0947 Da; putative annotation: N/A; putative formula: C12H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T2-1-E159_IR002_030:scan:2844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348691", "EXTRACTSCAN": "27152", "SCANS": "27152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9800000000-b83e9e4896b5812804f5"}, "peaks": [[53.940601, 12.0], [58.004501, 61.0], [59.012199, 999.0], [71.012199, 773.0], [72.991699, 17.0], [73.027802, 33.0], [79.055397, 12.0], [83.012398, 16.0], [85.027901, 157.0], [87.007301, 101.0], [89.022797, 606.0], [95.012199, 64.0], [101.022797, 381.0], [112.305801, 15.0], [113.023003, 280.0], [119.033401, 130.0], [131.0336, 16.0], [143.0336, 92.0], [145.028305, 499.0], [146.036194, 62.0], [147.043594, 139.0], [161.023407, 260.0], [161.0448, 17.0], [162.031097, 490.0], [165.540604, 14.0], [177.054901, 144.0], [179.055405, 137.0], [180.042297, 34.0], [195.065796, 114.0], [229.422195, 14.0], [357.118988, 86.0], [375.129089, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 627.9276 Da; putative annotation: N/A; putative formula: C28H20OS8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "806.984000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A5_Peach_Peach1:scan:4260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348692", "EXTRACTSCAN": "27153", "SCANS": "27153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08n9-9330010000-93ffc2a1616aa69b4bc9"}, "peaks": [[55.140099, 78.0], [58.625099, 87.0], [59.013401, 999.0], [61.987499, 378.0], [65.997803, 89.0], [68.995003, 152.0], [70.993202, 115.0], [71.0131, 637.0], [76.6996, 88.0], [82.244797, 97.0], [85.029602, 104.0], [85.856697, 103.0], [89.0243, 472.0], [90.999802, 542.0], [94.995102, 175.0], [101.024399, 376.0], [112.986, 495.0], [113.024696, 430.0], [119.034897, 131.0], [159.007294, 219.0], [179.0578, 117.0], [202.630905, 99.0], [224.977997, 106.0], [281.939087, 900.0], [282.938995, 165.0], [283.264313, 126.0], [494.873291, 112.0], [523.9552, 230.0], [543.963928, 134.0], [583.039124, 124.0], [628.523682, 204.0], [629.526306, 134.0], [805.988403, 151.0], [806.987671, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALATE (delta mass: 130.0266 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_047:scan:1373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348693", "EXTRACTSCAN": "27154", "SCANS": "27154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-38e512587a5ff2dcc196"}, "peaks": [[57.034801, 62.0], [59.0135, 75.0], [71.013702, 999.0], [72.992996, 274.0], [80.965103, 85.0], [87.008698, 129.0], [97.963997, 51.0], [104.9282, 94.0], [115.0037, 180.0], [133.012894, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 87.0356 Da; putative annotation: N/A; putative formula: C2H6N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:3949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348694", "EXTRACTSCAN": "27155", "SCANS": "27155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-1900000000-93fe56b75b8fc04c205a"}, "peaks": [[58.028801, 103.0], [58.029202, 131.0], [58.029598, 119.0], [61.987701, 99.0], [61.988098, 95.0], [71.012901, 128.0], [71.013397, 155.0], [71.014, 132.0], [72.992599, 92.0], [72.993202, 102.0], [72.993797, 86.0], [75.008202, 114.0], [75.008797, 120.0], [75.009399, 87.0], [84.044403, 97.0], [84.045097, 134.0], [84.045799, 126.0], [89.023903, 85.0], [89.024696, 98.0], [100.0382, 231.0], [100.039101, 478.0], [100.0401, 733.0], [100.041, 701.0], [100.042, 438.0], [100.0429, 193.0], [102.054199, 156.0], [102.055199, 271.0], [102.056099, 325.0], [102.057098, 233.0], [102.058098, 97.0], [114.054199, 153.0], [114.055397, 262.0], [114.056503, 303.0], [114.057701, 211.0], [114.0588, 89.0], [130.049698, 109.0], [130.051102, 130.0], [130.052505, 112.0], [146.041107, 151.0], [146.042801, 459.0], [146.044495, 789.0], [146.046204, 999.0], [146.047806, 758.0], [146.0495, 436.0], [146.051193, 141.0], [176.052094, 182.0], [176.054306, 347.0], [176.056503, 497.0], [176.058807, 421.0], [176.061005, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 380.0826 Da; putative annotation: N/A; putative formula: C12H20N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:5008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348695", "EXTRACTSCAN": "27156", "SCANS": "27156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0901000000-dc154aa2d8661e51292d"}, "peaks": [[73.027298, 32.0], [89.021698, 49.0], [97.027901, 26.0], [101.0233, 146.0], [113.018799, 20.0], [115.038803, 25.0], [119.040298, 18.0], [143.033707, 167.0], [161.046097, 999.0], [179.054794, 510.0], [259.025787, 12.0], [263.081207, 95.0], [281.08139, 34.0], [319.044403, 16.0], [341.117188, 145.0], [377.085388, 22.0], [379.0802, 142.0], [481.085999, 12.0], [601.136414, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 535.4441 Da; putative annotation: N/A; putative formula: C33H61NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:29170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348696", "EXTRACTSCAN": "27157", "SCANS": "27157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-7910020200-438f2b8c82742832b706"}, "peaks": [[51.830799, 22.0], [58.142502, 22.0], [59.014, 999.0], [64.390503, 19.0], [66.474197, 22.0], [71.014, 431.0], [72.1008, 20.0], [75.094803, 21.0], [78.712799, 20.0], [81.849701, 21.0], [85.0298, 58.0], [89.024597, 556.0], [94.937798, 24.0], [95.014297, 26.0], [95.752602, 21.0], [100.933899, 623.0], [101.024696, 422.0], [101.028503, 26.0], [102.703903, 25.0], [113.025002, 188.0], [115.921402, 33.0], [119.035202, 318.0], [130.693207, 22.0], [130.944504, 515.0], [131.0354, 40.0], [136.459305, 22.0], [141.017395, 194.0], [143.035202, 39.0], [149.045502, 27.0], [161.046005, 31.0], [163.674805, 23.0], [179.056793, 108.0], [184.576508, 20.0], [223.020599, 35.0], [239.445999, 21.0], [241.218796, 56.0], [241.255096, 23.0], [253.218506, 70.0], [255.234604, 37.0], [266.24939, 189.0], [280.265594, 48.0], [294.281403, 59.0], [305.024597, 34.0], [504.518005, 67.0], [517.139893, 24.0], [520.511108, 58.0], [537.186096, 22.0], [552.537292, 544.0], [714.591614, 627.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 92.1166 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348697", "EXTRACTSCAN": "27158", "SCANS": "27158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9100000000-1bc6f59252ee55af29ee"}, "peaks": [[59.012402, 37.0], [78.946602, 22.0], [78.957397, 999.0], [80.9636, 16.0], [89.022697, 13.0], [96.967903, 545.0], [100.038696, 41.0], [101.022797, 38.0], [110.034203, 26.0], [112.038696, 12.0], [119.033203, 27.0], [124.005699, 16.0], [138.978302, 64.0], [150.978195, 33.0], [160.059494, 16.0], [181.059601, 18.0], [185.020004, 14.0], [192.989197, 19.0], [210.999207, 52.0], [279.036285, 24.0], [321.081299, 13.0], [321.128204, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 406.1231 Da; putative annotation: N/A; putative formula: C16H26N2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348698", "EXTRACTSCAN": "27159", "SCANS": "27159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9210000000-832ee9cadd56621acf37"}, "peaks": [[50.350899, 11.0], [52.527599, 13.0], [55.018501, 13.0], [58.4067, 11.0], [58.716999, 12.0], [69.496803, 13.0], [71.015701, 13.0], [71.3825, 14.0], [83.013603, 55.0], [89.0243, 999.0], [90.503998, 17.0], [140.0354, 51.0], [142.050903, 271.0], [180.937393, 15.0], [202.071793, 102.0], [203.927902, 18.0], [292.103699, 100.0], [405.163208, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 208.107 Da; putative annotation: N/A; putative formula: C8H12N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:3151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348699", "EXTRACTSCAN": "27160", "SCANS": "27160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1920000000-7440edff214e2f650b63"}, "peaks": [[83.0485, 25.0], [87.006897, 51.0], [93.032898, 418.0], [125.095703, 18.0], [135.043701, 313.0], [137.022995, 999.0], [151.111298, 22.0], [163.038696, 41.0], [165.127304, 11.0], [167.142899, 529.0], [179.033905, 311.0], [193.122696, 12.0], [207.029099, 132.0], [211.133194, 423.0], [255.123795, 48.0], [279.23349, 13.0], [290.985413, 12.0], [371.149109, 14.0], [415.136505, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vitexin (delta mass: 166.0999 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348700", "EXTRACTSCAN": "27161", "SCANS": "27161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0029000000-70cce4cddac80f88a1e3"}, "peaks": [[51.660099, 14.0], [62.803398, 19.0], [84.780296, 17.0], [89.7061, 21.0], [91.751099, 18.0], [91.866997, 25.0], [103.667397, 17.0], [157.320007, 19.0], [171.162598, 21.0], [216.785995, 21.0], [269.045685, 52.0], [273.649597, 20.0], [281.045807, 40.0], [283.061005, 225.0], [307.681793, 20.0], [311.056091, 999.0], [323.055603, 136.0], [341.066711, 327.0], [353.068115, 22.0], [365.216492, 24.0], [413.0867, 110.0], [413.540588, 20.0], [494.196594, 19.0], [597.200073, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 390.2979 Da; putative annotation: N/A; putative formula: C21H42O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:3316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348701", "EXTRACTSCAN": "27162", "SCANS": "27162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9301020000-52324b3e3022666a84bf"}, "peaks": [[59.013901, 999.0], [60.857899, 101.0], [68.995796, 357.0], [69.998802, 98.0], [71.013802, 483.0], [73.029503, 168.0], [74.229599, 106.0], [74.498299, 95.0], [85.0299, 228.0], [89.024101, 238.0], [90.959503, 116.0], [91.460999, 289.0], [98.606201, 117.0], [101.024498, 272.0], [112.985802, 133.0], [113.024597, 258.0], [119.035103, 195.0], [161.046097, 150.0], [162.032394, 249.0], [234.314301, 121.0], [239.093597, 206.0], [361.296387, 505.0], [365.673706, 137.0], [523.352295, 822.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00212 PE 38:5 (delta mass: 162.0586 Da; putative annotation: N/A; putative formula: C4H12N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "926.582000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_2_NEG_C18:scan:10434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348702", "EXTRACTSCAN": "27163", "SCANS": "27163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-1279000000-7af94877fb7a2901199a"}, "peaks": [[52.3801, 14.0], [57.808102, 11.0], [59.013901, 34.0], [71.013702, 18.0], [78.959099, 96.0], [120.662399, 12.0], [122.001503, 58.0], [126.932899, 12.0], [140.0121, 76.0], [152.996094, 110.0], [178.282196, 22.0], [193.557098, 16.0], [196.038605, 59.0], [205.195206, 14.0], [251.285294, 13.0], [255.233704, 124.0], [259.244293, 70.0], [270.295685, 14.0], [281.24939, 701.0], [287.4198, 14.0], [303.233795, 999.0], [329.249207, 119.0], [417.241486, 49.0], [460.281311, 17.0], [478.29599, 55.0], [764.522522, 72.0], [921.97583, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 780.4874 Da; putative annotation: N/A; putative formula: C39H72O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.544000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348703", "EXTRACTSCAN": "27164", "SCANS": "27164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9450003000-f39519f80ae4e6be29d9"}, "peaks": [[53.298, 78.0], [57.0336, 72.0], [59.012901, 867.0], [67.920303, 76.0], [70.083702, 64.0], [71.013199, 417.0], [71.432098, 67.0], [73.029198, 79.0], [73.557198, 71.0], [73.906303, 80.0], [85.028999, 140.0], [89.024002, 413.0], [101.023903, 400.0], [113.024597, 258.0], [119.034897, 152.0], [147.363297, 80.0], [170.431503, 83.0], [179.056, 138.0], [181.160202, 222.0], [211.137299, 83.0], [215.601807, 86.0], [221.066605, 139.0], [225.150696, 347.0], [243.159607, 437.0], [262.038208, 83.0], [287.186096, 405.0], [343.565887, 95.0], [509.291687, 202.0], [671.35083, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 566.3295 Da; putative annotation: N/A; putative formula: C40H42N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348704", "EXTRACTSCAN": "27165", "SCANS": "27165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9400015000-915e482104df8608d8ab"}, "peaks": [[54.5835, 67.0], [59.012901, 672.0], [63.988499, 72.0], [71.013, 463.0], [73.028801, 101.0], [73.462097, 70.0], [73.945503, 83.0], [74.197098, 80.0], [85.029198, 146.0], [89.023697, 225.0], [101.024002, 303.0], [102.111603, 94.0], [113.024101, 203.0], [119.0355, 156.0], [179.055298, 145.0], [229.664795, 97.0], [268.315094, 93.0], [330.208191, 88.0], [518.655029, 84.0], [537.328186, 99.0], [549.016296, 87.0], [615.310486, 105.0], [699.377686, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 130.0423 Da; putative annotation: N/A; putative formula: C2H6N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_69RM_BESC-847-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run770:scan:2437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348705", "EXTRACTSCAN": "27166", "SCANS": "27166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1920070000-1672ac5c010f8d029cc2"}, "peaks": [[83.050201, 172.0], [93.034599, 11.0], [109.029602, 83.0], [111.045303, 114.0], [121.029602, 64.0], [123.045303, 405.0], [137.024506, 211.0], [147.045197, 92.0], [147.916199, 15.0], [147.925903, 18.0], [155.035095, 289.0], [173.4991, 11.0], [202.050201, 20.0], [202.078796, 232.0], [202.096603, 14.0], [202.100998, 22.0], [202.107407, 10.0], [207.066299, 11.0], [223.061401, 16.0], [403.140594, 11.0], [415.140015, 12.0], [447.130402, 18.0], [507.332397, 17.0], [507.3685, 23.0], [553.17157, 999.0], [553.277588, 64.0], [553.332825, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 121.0746 Da; putative annotation: N/A; putative formula: C5H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_18:scan:5151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348706", "EXTRACTSCAN": "27167", "SCANS": "27167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-4900000000-d978c945cbeac17f7f5a"}, "peaks": [[57.033501, 33.0], [59.012699, 93.0], [71.012703, 83.0], [72.991997, 11.0], [84.020599, 15.0], [85.015999, 10.0], [85.028397, 626.0], [89.0233, 215.0], [101.023201, 82.0], [103.002403, 13.0], [106.027298, 12.0], [111.007401, 25.0], [113.0233, 58.0], [119.033699, 56.0], [121.028297, 34.0], [121.051003, 10.0], [129.018204, 67.0], [131.033905, 27.0], [133.014099, 17.0], [137.034393, 18.0], [145.060593, 25.0], [147.028702, 101.0], [149.033005, 121.0], [149.045395, 93.0], [150.039398, 18.0], [151.060196, 57.0], [163.060196, 29.0], [164.056595, 67.0], [173.008102, 12.0], [175.024597, 13.0], [179.055099, 34.0], [191.0186, 93.0], [192.009399, 14.0], [192.051697, 999.0], [192.105499, 12.0], [193.055206, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 189.1969 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:2125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348707", "EXTRACTSCAN": "27168", "SCANS": "27168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kft-9404000000-ec2d5cce5ad6e3f595b5"}, "peaks": [[55.018002, 99.0], [56.0214, 28.0], [57.033699, 39.0], [58.0051, 11.0], [58.036999, 10.0], [59.013, 627.0], [60.0163, 84.0], [71.013, 322.0], [72.016403, 61.0], [72.992302, 31.0], [73.028702, 179.0], [74.032097, 47.0], [83.0131, 95.0], [84.016502, 32.0], [85.028801, 203.0], [86.000298, 28.0], [86.032303, 59.0], [87.008102, 21.0], [89.023804, 75.0], [90.0271, 12.0], [95.013397, 18.0], [99.008301, 54.0], [100.011703, 11.0], [101.024002, 584.0], [102.027298, 155.0], [113.0242, 112.0], [114.027298, 34.0], [119.034798, 17.0], [143.034607, 16.0], [159.029694, 14.0], [161.045197, 62.0], [162.048599, 25.0], [348.247101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Raloxifene (delta mass: 67.9866 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE45:scan:3601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348708", "EXTRACTSCAN": "27169", "SCANS": "27169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0049000000-6603f193cb66ae47fb43"}, "peaks": [[55.248402, 14.0], [61.388, 14.0], [64.670601, 13.0], [75.874603, 17.0], [81.5952, 13.0], [89.123703, 14.0], [93.0345, 16.0], [99.970001, 15.0], [128.486603, 14.0], [158.411102, 13.0], [160.953903, 16.0], [205.8461, 15.0], [207.289993, 97.0], [207.854599, 14.0], [239.016907, 226.0], [240.024796, 60.0], [241.0327, 113.0], [257.097504, 16.0], [267.011505, 81.0], [293.752197, 16.0], [360.046112, 999.0], [361.053894, 375.0], [472.158386, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-CMP (delta mass: 506.1601 Da; putative annotation: N/A; putative formula: C22H40N2O-1P2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "828.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348709", "EXTRACTSCAN": "27170", "SCANS": "27170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4191000000-8e8b60aae322137e974d"}, "peaks": [[78.957603, 362.0], [96.968201, 110.0], [110.034698, 17.0], [111.0187, 100.0], [211.000504, 999.0], [212.004105, 48.0], [322.043701, 65.0], [323.026001, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 450.3712 Da; putative annotation: N/A; putative formula: C28H50O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_PLUS_NEG:scan:5742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348710", "EXTRACTSCAN": "27171", "SCANS": "27171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-8547109000-d51bd903fb9bcd541868"}, "peaks": [[59.013901, 253.0], [67.849297, 16.0], [69.932404, 51.0], [71.013901, 144.0], [71.365601, 18.0], [72.993103, 75.0], [75.0084, 27.0], [83.050102, 16.0], [85.0289, 18.0], [89.0243, 283.0], [101.024399, 214.0], [111.081299, 23.0], [113.025002, 89.0], [119.0354, 109.0], [125.097603, 20.0], [131.0345, 18.0], [143.034805, 21.0], [152.995499, 45.0], [161.044205, 30.0], [169.271301, 15.0], [179.055496, 56.0], [219.150803, 26.0], [219.175507, 407.0], [253.216599, 28.0], [305.285889, 75.0], [310.406799, 16.0], [319.300598, 107.0], [321.314209, 31.0], [349.258789, 28.0], [349.310913, 616.0], [405.372009, 22.0], [409.202515, 31.0], [449.362488, 128.0], [629.389282, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Glucopyranose - 40.0 eV (delta mass: 424.3207 Da; putative annotation: N/A; putative formula: C26H40N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097042_n:scan:1350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348711", "EXTRACTSCAN": "27172", "SCANS": "27172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9822100000-c7aa0e4c0f9c1867aaf8"}, "peaks": [[53.162102, 29.0], [53.2299, 27.0], [59.009701, 71.0], [59.012402, 999.0], [71.012299, 129.0], [73.027901, 99.0], [73.377502, 38.0], [75.007599, 42.0], [75.126999, 33.0], [83.012604, 49.0], [85.028, 64.0], [87.043503, 77.0], [89.022903, 82.0], [98.811401, 40.0], [99.043404, 47.0], [101.023102, 76.0], [113.023003, 112.0], [113.059303, 76.0], [125.059196, 67.0], [139.038696, 106.0], [139.075302, 96.0], [151.0755, 82.0], [152.083099, 159.0], [153.091202, 713.0], [159.101196, 39.0], [161.044205, 56.0], [171.101593, 64.0], [205.122894, 273.0], [223.134094, 159.0], [294.337311, 43.0], [367.178406, 299.0], [385.185699, 76.0], [399.115204, 45.0], [427.197388, 302.0], [516.52417, 52.0], [557.370789, 112.0], [603.332886, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 116.0474 Da; putative annotation: DEOXYRIBOSE; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:4291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348712", "EXTRACTSCAN": "27173", "SCANS": "27173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9220000000-8ce0c5c5a1687875897b"}, "peaks": [[58.859901, 22.0], [59.009399, 35.0], [59.009998, 19.0], [59.012798, 999.0], [71.012802, 169.0], [73.028503, 47.0], [83.0131, 29.0], [85.028702, 58.0], [89.023399, 358.0], [91.038902, 31.0], [101.0233, 168.0], [110.999802, 19.0], [113.023697, 111.0], [119.034103, 35.0], [130.086197, 31.0], [133.049698, 22.0], [151.026199, 35.0], [161.045197, 126.0], [233.130295, 26.0], [235.083099, 42.0], [235.875, 21.0], [249.096802, 23.0], [253.093094, 244.0], [295.092407, 30.0], [295.128601, 116.0], [295.226715, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 203.08 Da; putative annotation: N-ACETYL-GLUCOSAMINE; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348713", "EXTRACTSCAN": "27174", "SCANS": "27174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-58cd91779c142cef55e3"}, "peaks": [[57.0341, 60.0], [57.034302, 65.0], [58.029301, 63.0], [58.029499, 66.0], [59.013, 71.0], [59.013199, 132.0], [59.013401, 190.0], [59.013599, 171.0], [59.013802, 104.0], [71.012703, 72.0], [71.013, 225.0], [71.013298, 446.0], [71.013496, 676.0], [71.013802, 657.0], [71.014099, 416.0], [71.014397, 191.0], [72.992104, 148.0], [72.992401, 435.0], [72.992699, 754.0], [72.992897, 999.0], [72.993202, 795.0], [72.9935, 467.0], [72.993797, 158.0], [75.008499, 59.0], [75.008904, 57.0], [85.028603, 92.0], [85.028999, 205.0], [85.029297, 327.0], [85.029701, 352.0], [85.030098, 236.0], [85.030403, 120.0], [89.0243, 86.0], [89.024696, 80.0], [101.023903, 77.0], [101.024399, 105.0], [101.024803, 87.0], [103.002998, 73.0], [103.003502, 111.0], [103.003998, 108.0], [103.004501, 68.0], [113.023399, 144.0], [113.023903, 241.0], [113.024498, 292.0], [113.025101, 214.0], [113.025703, 119.0], [193.032806, 60.0], [193.034103, 108.0], [193.0354, 148.0], [193.036606, 121.0], [193.037903, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 220.0742 Da; putative annotation: IPTG CollisionEnergy:205060; putative formula: C9H16O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_078:scan:2372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348714", "EXTRACTSCAN": "27175", "SCANS": "27175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9200000000-d3ac9cd22f80aee90121"}, "peaks": [[57.0336, 134.0], [58.772701, 43.0], [59.012798, 999.0], [59.838799, 41.0], [60.949299, 45.0], [69.033203, 44.0], [71.012802, 446.0], [72.992203, 112.0], [73.028297, 175.0], [85.028198, 196.0], [87.0075, 193.0], [87.0438, 66.0], [89.023102, 174.0], [96.9589, 101.0], [97.028603, 77.0], [99.044296, 72.0], [101.023003, 275.0], [111.044601, 54.0], [113.023102, 207.0], [113.060204, 51.0], [121.064903, 55.0], [125.022797, 49.0], [137.061707, 45.0], [161.044403, 72.0], [163.075699, 70.0], [399.154999, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 413.3562 Da; putative annotation: N/A; putative formula: C22H47N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.439000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348715", "EXTRACTSCAN": "27176", "SCANS": "27176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-7931030000-82abf8ed258d91812db4"}, "peaks": [[56.571602, 43.0], [59.014, 999.0], [59.0158, 67.0], [66.607002, 44.0], [79.784401, 46.0], [89.024696, 75.0], [89.067703, 41.0], [91.462997, 40.0], [94.899803, 50.0], [99.4049, 42.0], [100.040604, 284.0], [101.024803, 132.0], [112.040703, 79.0], [114.873901, 44.0], [119.035202, 261.0], [125.003601, 46.0], [127.711304, 48.0], [128.167892, 38.0], [141.017303, 608.0], [142.020996, 160.0], [144.885803, 43.0], [202.072601, 91.0], [220.084106, 51.0], [224.024597, 63.0], [231.176193, 53.0], [255.235001, 63.0], [275.167114, 47.0], [276.169403, 52.0], [280.265594, 45.0], [282.25351, 49.0], [287.633301, 47.0], [292.707611, 45.0], [305.024292, 90.0], [306.026794, 68.0], [365.675812, 40.0], [388.030609, 48.0], [574.502991, 159.0], [588.428772, 454.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 64.9759 Da; putative annotation: N/A; putative formula: C3H-1NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ46:scan:7489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348716", "EXTRACTSCAN": "27177", "SCANS": "27177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0940000000-70b18a092ba5ff354f44"}, "peaks": [[61.270699, 63.0], [61.271198, 74.0], [61.271801, 63.0], [63.044399, 66.0], [63.044998, 82.0], [63.045601, 75.0], [99.000198, 57.0], [99.001404, 69.0], [99.002602, 65.0], [118.990097, 66.0], [118.9916, 149.0], [118.993202, 206.0], [118.994797, 169.0], [118.9963, 97.0], [141.557907, 53.0], [141.559906, 67.0], [141.561905, 55.0], [142.003799, 57.0], [142.005798, 68.0], [142.007797, 55.0], [153.867096, 60.0], [153.8694, 78.0], [153.871704, 69.0], [162.889099, 68.0], [162.891602, 131.0], [162.894104, 162.0], [162.8965, 138.0], [162.899002, 80.0], [162.976105, 202.0], [162.978607, 525.0], [162.981094, 875.0], [162.983597, 999.0], [162.986099, 694.0], [162.988602, 366.0], [162.991104, 109.0], [164.891602, 60.0], [164.894196, 91.0], [164.896698, 97.0], [164.899307, 72.0], [206.939896, 57.0], [206.943497, 83.0], [206.947006, 104.0], [206.950607, 110.0], [206.961304, 50.0], [206.964905, 207.0], [206.968506, 407.0], [206.972107, 605.0], [206.975601, 547.0], [206.979202, 332.0], [206.982803, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 497.4472 Da; putative annotation: N/A; putative formula: C31H55N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "672.472000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348717", "EXTRACTSCAN": "27178", "SCANS": "27178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9600000000-4d9f9b3c0b3a61f15ac3"}, "peaks": [[55.017899, 10.0], [57.0336, 49.0], [59.012901, 258.0], [69.0336, 12.0], [71.012901, 586.0], [72.992104, 118.0], [73.028503, 25.0], [74.942802, 21.0], [74.945503, 11.0], [75.007797, 146.0], [85.028503, 473.0], [87.007797, 195.0], [89.023399, 130.0], [95.012901, 36.0], [99.007797, 89.0], [101.023499, 27.0], [103.002701, 42.0], [113.023499, 999.0], [115.0028, 30.0], [117.018501, 41.0], [129.018402, 19.0], [131.034195, 36.0], [133.013504, 13.0], [157.013596, 27.0], [169.159302, 75.0], [175.024307, 71.0], [193.035095, 128.0], [197.154404, 20.0], [214.181198, 11.0], [215.165207, 25.0], [239.238205, 17.0], [240.197006, 34.0], [266.249207, 11.0], [282.280487, 33.0], [300.290894, 18.0], [480.443298, 26.0], [498.453888, 61.0], [656.476379, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 74.0886 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097021_n:scan:1071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348718", "EXTRACTSCAN": "27179", "SCANS": "27179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9411100000-3b1ca8b211cf9e72d8f0"}, "peaks": [[56.656601, 85.0], [59.012299, 871.0], [61.0261, 110.0], [61.514099, 87.0], [67.260101, 94.0], [71.012398, 695.0], [73.079903, 122.0], [78.985397, 97.0], [85.028, 194.0], [87.007401, 131.0], [87.043701, 132.0], [89.022903, 999.0], [99.0438, 202.0], [101.022797, 464.0], [109.064598, 114.0], [113.022797, 382.0], [119.033302, 344.0], [145.085999, 299.0], [149.023193, 133.0], [164.047302, 162.0], [205.050507, 189.0], [245.081802, 142.0], [289.072601, 378.0], [352.056213, 175.0], [367.079803, 347.0], [415.139191, 188.0], [415.186188, 176.0], [415.234406, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kaempferol-7-O-neohesperidoside (delta mass: 132.043 Da; putative annotation: N/A; putative formula: C6H12O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348719", "EXTRACTSCAN": "27180", "SCANS": "27180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-0094160000-5ebc53f91b9d7bdced0f"}, "peaks": [[208.872101, 17.0], [227.034393, 51.0], [255.029099, 249.0], [257.045593, 74.0], [264.461792, 20.0], [282.913513, 18.0], [283.023712, 22.0], [283.995514, 29.0], [284.032104, 918.0], [285.039612, 604.0], [286.044403, 22.0], [309.039703, 85.0], [326.041687, 45.0], [327.050415, 266.0], [337.092194, 227.0], [339.0513, 48.0], [351.05249, 30.0], [357.060913, 50.0], [393.060913, 152.0], [445.113892, 51.0], [454.260315, 19.0], [473.108795, 179.0], [561.124207, 999.0], [561.225281, 34.0], [562.127625, 84.0], [579.134094, 149.0], [593.150513, 122.0], [679.263489, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR101003 Sinapoyl malate|Sinapoyl-(S)-malate|2-O-sinapoylmalate (delta mass: 62.9963 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:4_Col_0h:scan:3308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348720", "EXTRACTSCAN": "27181", "SCANS": "27181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2950000000-20273f38293e4fd4e700"}, "peaks": [[53.4245, 27.0], [54.406799, 26.0], [55.5075, 27.0], [59.950001, 33.0], [60.713501, 29.0], [61.987301, 50.0], [63.606701, 28.0], [67.274696, 31.0], [71.012901, 240.0], [74.696404, 26.0], [87.5289, 26.0], [91.115601, 26.0], [94.804703, 31.0], [95.532402, 28.0], [106.420898, 25.0], [109.479797, 26.0], [115.002899, 78.0], [119.699997, 29.0], [120.606903, 28.0], [121.028503, 359.0], [127.520798, 30.0], [135.619705, 30.0], [147.044693, 36.0], [149.023697, 645.0], [154.990601, 28.0], [156.859604, 29.0], [164.047394, 511.0], [172.889404, 30.0], [173.345901, 32.0], [179.070404, 48.0], [179.529205, 27.0], [190.296906, 26.0], [208.037903, 59.0], [213.187698, 35.0], [217.153702, 40.0], [223.061096, 999.0], [223.768707, 27.0], [235.701706, 28.0], [238.983795, 30.0], [294.596985, 29.0], [295.434906, 30.0], [303.472107, 68.0], [357.182587, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 308.2716 Da; putative annotation: N/A; putative formula: C20H36O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:8843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348721", "EXTRACTSCAN": "27182", "SCANS": "27182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3101900000-7aaca41e14c4fe30a535"}, "peaks": [[59.012798, 152.0], [71.012802, 83.0], [85.028503, 15.0], [89.023399, 96.0], [101.023399, 101.0], [113.023399, 58.0], [119.033798, 42.0], [205.4422, 10.0], [216.146301, 13.0], [303.506714, 12.0], [307.264008, 74.0], [309.279114, 18.0], [325.273499, 47.0], [487.327209, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic Acid CollisionEnergy:102040 (delta mass: 67.988 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_A_Sept_m32:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348722", "EXTRACTSCAN": "27183", "SCANS": "27183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9412000000-9d07479cc5596f11bb98"}, "peaks": [[59.008701, 57.0], [71.008301, 31.0], [73.035797, 146.0], [74.019699, 42.0], [75.166298, 32.0], [78.954697, 300.0], [79.953201, 114.0], [80.9617, 48.0], [82.0261, 28.0], [87.005997, 999.0], [88.037903, 44.0], [89.021797, 129.0], [96.959602, 39.0], [96.968803, 480.0], [98.060402, 51.0], [100.039398, 60.0], [101.8246, 34.0], [103.050499, 35.0], [112.984703, 32.0], [113.023697, 31.0], [113.035004, 63.0], [114.055397, 43.0], [115.003098, 28.0], [119.033997, 33.0], [124.005997, 32.0], [128.034805, 64.0], [130.086304, 205.0], [138.055695, 41.0], [143.118393, 145.0], [145.061096, 28.0], [150.040405, 27.0], [162.055496, 123.0], [170.045303, 151.0], [187.107605, 50.0], [197.128906, 112.0], [200.139801, 145.0], [206.045197, 52.0], [214.048401, 102.0], [241.119904, 148.0], [257.161804, 33.0], [260.106201, 30.0], [301.152405, 187.0], [308.099487, 121.0], [330.982208, 31.0], [331.164001, 189.0], [345.176392, 53.0], [374.171295, 35.0], [375.132111, 50.0], [375.182404, 58.0], [376.062714, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 26.9994 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060116:scan:1469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348723", "EXTRACTSCAN": "27184", "SCANS": "27184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0900000000-bd8b07bc50d260850fc8"}, "peaks": [[85.029602, 107.0], [86.742897, 31.0], [89.053299, 36.0], [91.382797, 33.0], [91.448997, 32.0], [95.013802, 92.0], [98.729698, 38.0], [107.857101, 33.0], [111.772797, 31.0], [112.929497, 30.0], [113.024399, 999.0], [121.2612, 32.0], [126.139603, 34.0], [131.390106, 47.0], [131.419998, 44.0], [131.443802, 48.0], [131.456696, 41.0], [131.465698, 133.0], [131.480301, 41.0], [131.486603, 108.0], [131.492203, 95.0], [131.496597, 46.0], [131.500107, 43.0], [131.5121, 121.0], [131.525101, 58.0], [131.533203, 53.0], [131.545502, 30.0], [136.679001, 30.0], [137.514496, 36.0], [155.667297, 35.0], [159.259796, 34.0], [164.047607, 116.0], [167.238495, 31.0], [175.024597, 713.0], [175.755096, 31.0], [178.050903, 93.0], [179.071106, 433.0], [201.194107, 35.0], [201.946198, 45.0], [218.051804, 31.0], [233.456696, 37.0], [243.7061, 33.0], [246.3853, 34.0], [265.197205, 32.0], [266.83371, 30.0], [310.099701, 53.0], [332.397888, 36.0], [337.093903, 42.0], [343.021606, 33.0], [348.237305, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 170.0577 Da; putative annotation: N/A; putative formula: C8H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:49:scan:2663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348724", "EXTRACTSCAN": "27185", "SCANS": "27185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1900000000-802e0ca6581b5331a659"}, "peaks": [[75.7771, 14.0], [81.034897, 25.0], [82.025803, 26.0], [82.030296, 293.0], [85.030296, 26.0], [92.051399, 38.0], [94.030502, 134.0], [107.038696, 24.0], [108.046799, 890.0], [109.0308, 15.0], [110.0634, 23.0], [112.041901, 221.0], [124.040703, 76.0], [125.061501, 77.0], [126.056396, 49.0], [136.040497, 999.0], [179.772003, 17.0], [198.039307, 157.0], [245.511703, 15.0], [351.85141, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 637.565 Da; putative annotation: N/A; putative formula: C40H79NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "816.621000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:11814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348725", "EXTRACTSCAN": "27186", "SCANS": "27186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9200000200-6a7e96518c847aba6ffe"}, "peaks": [[59.012501, 999.0], [60.552299, 100.0], [60.972801, 99.0], [68.125, 103.0], [69.256203, 884.0], [71.012398, 327.0], [71.079201, 98.0], [76.181503, 102.0], [79.683098, 103.0], [85.028297, 127.0], [89.023399, 215.0], [96.779701, 399.0], [101.022797, 279.0], [113.023201, 205.0], [119.033699, 231.0], [155.682602, 113.0], [179.054001, 117.0], [180.553406, 111.0], [203.463898, 118.0], [207.585495, 143.0], [293.308594, 118.0], [449.452698, 120.0], [585.510986, 120.0], [590.55072, 259.0], [608.56488, 189.0], [662.79657, 137.0], [770.620483, 900.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 59.0624 Da; putative annotation: N/A; putative formula: H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C10:scan:1228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348726", "EXTRACTSCAN": "27187", "SCANS": "27187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-3900000000-3e71396c34732b811682"}, "peaks": [[51.8708, 46.0], [54.5, 52.0], [69.034103, 339.0], [71.049698, 215.0], [71.907097, 51.0], [94.229599, 70.0], [99.869499, 80.0], [100.967499, 461.0], [103.980202, 77.0], [110.024803, 74.0], [123.081802, 139.0], [125.097198, 999.0], [125.373596, 64.0], [142.383698, 67.0], [147.716202, 66.0], [153.1082, 58.0], [169.087494, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 792.4319 Da; putative annotation: N/A; putative formula: C42H64O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097142_n:scan:1483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348727", "EXTRACTSCAN": "27188", "SCANS": "27188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tb-9500000000-994796149a8ff96679ae"}, "peaks": [[52.537601, 56.0], [59.012402, 999.0], [69.033096, 441.0], [70.366402, 62.0], [71.012199, 248.0], [73.028099, 109.0], [75.007202, 127.0], [84.281303, 60.0], [85.027901, 247.0], [89.022797, 171.0], [95.012398, 90.0], [95.048798, 920.0], [99.007202, 116.0], [101.022903, 268.0], [103.038597, 98.0], [113.022903, 198.0], [115.038597, 120.0], [121.064697, 540.0], [125.095497, 91.0], [131.033798, 74.0], [143.033295, 152.0], [147.080704, 223.0], [163.060806, 90.0], [169.086395, 222.0], [173.097504, 66.0], [205.071198, 132.0], [295.108093, 72.0], [314.869598, 62.0], [367.116486, 77.0], [394.311188, 67.0], [441.476807, 84.0], [574.399719, 89.0], [903.481384, 76.0], [955.495117, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Formyl-2-hydroxybenzoic acid (delta mass: 68.0224 Da; putative annotation: N/A; putative formula: N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348728", "EXTRACTSCAN": "27189", "SCANS": "27189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5920000000-a0eca2c8c7baa86d7d9e"}, "peaks": [[54.690899, 46.0], [59.0131, 56.0], [65.039101, 999.0], [67.018204, 70.0], [80.098297, 50.0], [89.039497, 240.0], [91.055199, 115.0], [92.043098, 80.0], [92.995598, 97.0], [93.0345, 191.0], [103.052803, 118.0], [116.983902, 853.0], [117.059196, 184.0], [119.035202, 96.0], [119.677299, 62.0], [128.980896, 69.0], [130.028305, 106.0], [143.037201, 351.0], [144.976593, 94.0], [145.052399, 291.0], [147.981598, 56.0], [159.030502, 50.0], [162.986694, 182.0], [166.980896, 195.0], [172.977203, 57.0], [176.143494, 55.0], [182.979004, 68.0], [192.983795, 121.0], [204.982407, 184.0], [212.991592, 104.0], [232.979996, 218.0], [233.0009, 116.0], [233.041306, 119.0], [233.151001, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6_methoxy_1H_indole_3_carbaldehyde (delta mass: 15.994 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_6_E:scan:3060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348729", "EXTRACTSCAN": "27190", "SCANS": "27190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-76593088b02566f2eb03"}, "peaks": [[59.012299, 14.0], [119.015602, 12.0], [174.058304, 181.0], [174.899704, 36.0], [175.042404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-L-gulonic acid (delta mass: 158.0584 Da; putative annotation: N/A; putative formula: C8H14O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_046:scan:1276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348730", "EXTRACTSCAN": "27191", "SCANS": "27191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-8900000000-d5afa33ce17488e1e50a"}, "peaks": [[55.291199, 84.0], [59.012699, 583.0], [71.012802, 272.0], [72.992104, 137.0], [83.012398, 171.0], [85.028, 140.0], [89.022903, 213.0], [99.044098, 96.0], [102.990601, 89.0], [103.002098, 999.0], [105.405403, 78.0], [113.023499, 118.0], [115.003197, 86.0], [128.738998, 78.0], [131.112595, 99.0], [147.117096, 89.0], [175.021606, 105.0], [176.014297, 80.0], [194.139694, 80.0], [332.168091, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 35.8229 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.879000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092053:20210708_AG_VN_UCSDcrop_plantN01_20210325_QE119_Ag683775-924_USHXG01244_NEG_MSMS-v2_187_EF27-RtExud-NH4NO3-Norig-w5-12h_2__395:scan:1704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348731", "EXTRACTSCAN": "27192", "SCANS": "27192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-3910000000-431ecd21f1689869521d"}, "peaks": [[59.012699, 284.0], [61.987301, 106.0], [71.012901, 241.0], [72.3507, 10.0], [87.008301, 12.0], [89.023598, 408.0], [94.440399, 12.0], [98.393898, 10.0], [101.023697, 78.0], [102.060402, 14.0], [110.051399, 10.0], [113.023697, 111.0], [122.893402, 854.0], [143.034103, 50.0], [144.991302, 46.0], [149.0448, 14.0], [161.044296, 50.0], [168.886002, 418.0], [179.054901, 192.0], [186.896606, 999.0], [214.878693, 58.0], [214.991501, 20.0], [215.009003, 200.0], [215.031494, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 496.304 Da; putative annotation: NCGC00380867-01_C27H46O9_9,12,15-Octadecatrienoic acid, 3-(hexopyranosyloxy)-2-hydroxypropyl ester, (9Z,12Z,15Z)-; putative formula: C27H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_13:scan:3230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348732", "EXTRACTSCAN": "27193", "SCANS": "27193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9882000000-b714f603f836dc27253a"}, "peaks": [[55.017502, 11.0], [59.012299, 302.0], [71.012299, 268.0], [72.9916, 19.0], [73.028099, 42.0], [83.012299, 37.0], [85.028, 58.0], [87.007202, 96.0], [89.022903, 422.0], [97.028198, 54.0], [99.0075, 23.0], [101.023003, 409.0], [113.023003, 187.0], [119.0336, 186.0], [125.023102, 160.0], [131.0336, 35.0], [133.049896, 10.0], [141.018204, 12.0], [143.033707, 75.0], [149.044693, 19.0], [161.044601, 107.0], [167.033798, 11.0], [179.055099, 92.0], [217.071793, 11.0], [221.066605, 23.0], [235.082199, 157.0], [253.092606, 65.0], [263.077606, 12.0], [277.217285, 999.0], [287.077606, 24.0], [305.088104, 32.0], [323.096588, 12.0], [397.135193, 330.0], [415.145813, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 476.174 Da; putative annotation: N/A; putative formula: C15H20N14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G9_252:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348733", "EXTRACTSCAN": "27194", "SCANS": "27194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6409000000-3839124f178eebc02357"}, "peaks": [[59.013199, 339.0], [69.812897, 21.0], [70.987, 21.0], [71.013298, 204.0], [76.778397, 21.0], [83.742699, 26.0], [89.0243, 232.0], [101.0243, 99.0], [107.348801, 26.0], [113.024597, 87.0], [119.035103, 81.0], [143.035599, 30.0], [149.045105, 27.0], [151.061096, 154.0], [179.055893, 33.0], [224.314697, 24.0], [232.522598, 27.0], [313.114288, 999.0], [331.079803, 93.0], [372.269012, 30.0], [527.022278, 27.0], [582.237915, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 96.0573 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:10752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348734", "EXTRACTSCAN": "27195", "SCANS": "27195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-3900000000-086e9b0fd47523e8156d"}, "peaks": [[52.662102, 75.0], [54.942902, 67.0], [55.6973, 88.0], [57.2463, 66.0], [62.3046, 72.0], [62.384399, 76.0], [67.031998, 80.0], [70.3937, 76.0], [71.013199, 98.0], [74.639603, 82.0], [78.977997, 80.0], [81.5495, 75.0], [89.3685, 81.0], [93.3181, 86.0], [98.1633, 80.0], [99.3078, 80.0], [108.0215, 316.0], [109.029404, 569.0], [115.409798, 86.0], [123.896599, 95.0], [152.011398, 999.0], [153.019608, 456.0], [163.039993, 235.0], [164.043503, 166.0], [185.247894, 98.0], [211.528107, 95.0], [217.113007, 91.0], [260.019287, 89.0], [307.506012, 95.0], [315.073914, 140.0], [320.831207, 91.0], [411.13031, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 80.9573 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048161TP60_3Philic_P3b6_01_14264:scan:1810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348735", "EXTRACTSCAN": "27196", "SCANS": "27196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0944000000-6905c2133c6aa478ffb1"}, "peaks": [[74.0065, 82.0], [80.049599, 46.0], [80.958397, 58.0], [114.037399, 43.0], [135.059296, 60.0], [137.072998, 124.0], [144.029007, 48.0], [149.031998, 75.0], [157.077301, 114.0], [165.042206, 38.0], [166.012207, 45.0], [168.907898, 41.0], [171.059006, 43.0], [172.094406, 40.0], [173.024002, 81.0], [174.056, 163.0], [180.0793, 55.0], [192.048492, 999.0], [193.052307, 73.0], [217.982193, 58.0], [224.997604, 36.0], [240.945496, 41.0], [250.025803, 65.0], [254.940506, 71.0], [255.111801, 175.0], [256.119385, 71.0], [263.041992, 33.0], [273.00769, 64.0], [276.905396, 40.0], [281.050598, 135.0], [285.112396, 39.0], [286.140594, 66.0], [289.099304, 89.0], [298.022888, 40.0], [302.040894, 48.0], [311.084686, 81.0], [313.019409, 45.0], [332.999603, 39.0], [333.089905, 103.0], [347.143402, 38.0], [351.064209, 48.0], [354.242096, 69.0], [355.073212, 375.0], [355.501892, 32.0], [371.048004, 63.0], [373.03891, 80.0], [412.116699, 37.0], [413.095886, 60.0], [413.362091, 72.0], [414.028412, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 278.1149 Da; putative annotation: N/A; putative formula: C16H14N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:3656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348736", "EXTRACTSCAN": "27197", "SCANS": "27197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-5930300000-cf1fc8923f47b4adb5a3"}, "peaks": [[52.088402, 31.0], [58.0051, 69.0], [59.0131, 487.0], [71.013298, 592.0], [71.776901, 32.0], [71.781097, 34.0], [72.992599, 146.0], [74.302696, 33.0], [75.195801, 31.0], [83.013298, 59.0], [85.029099, 165.0], [87.008301, 93.0], [89.024101, 605.0], [95.013802, 58.0], [100.731201, 34.0], [101.024498, 326.0], [109.029503, 39.0], [113.024696, 214.0], [119.034698, 236.0], [121.029503, 45.0], [122.768402, 36.0], [133.029404, 255.0], [135.044998, 999.0], [148.0522, 39.0], [149.060593, 236.0], [161.024307, 916.0], [177.055603, 352.0], [179.034897, 503.0], [179.319199, 42.0], [189.128906, 41.0], [221.045593, 167.0], [251.055603, 86.0], [268.082611, 44.0], [277.108093, 103.0], [281.065887, 171.0], [295.103394, 883.0], [341.08609, 89.0], [416.154388, 44.0], [457.129303, 671.0], [457.174011, 856.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pesticide3_Teflubenzuron_C14H6Cl2F4N2O2_N-[(3,5-Dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide (delta mass: 67.9879 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080604:Pesticide_Mix3_neg:scan:2013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348737", "EXTRACTSCAN": "27198", "SCANS": "27198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-0926000000-a7a48c6a9b97eb54ce55"}, "peaks": [[113.020798, 49.0], [146.961304, 64.0], [156.026703, 67.0], [174.9561, 147.0], [195.954102, 999.0], [220.949097, 120.0], [221.933594, 11.0], [242.943604, 42.0], [290.987091, 22.0], [294.964691, 121.0], [315.955414, 92.0], [318.949097, 11.0], [322.983887, 11.0], [338.955109, 627.0], [338.987701, 12.0], [340.982697, 28.0], [346.993195, 10.0], [358.961395, 44.0], [366.982788, 12.0], [378.966888, 76.0], [386.988586, 13.0], [406.975006, 18.0], [426.980713, 17.0], [446.988007, 17.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060\"\" (delta mass: 278.0997 Da; putative annotation: N/A; putative formula: C11H18O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:3231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348738", "EXTRACTSCAN": "27199", "SCANS": "27199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kai-2910400000-99eaf9ce74e7d1567f88"}, "peaks": [[59.0131, 22.0], [68.997704, 11.0], [71.013496, 94.0], [73.028999, 17.0], [79.018997, 13.0], [85.029099, 109.0], [85.840897, 10.0], [87.0084, 17.0], [89.0242, 174.0], [95.013802, 72.0], [99.008797, 12.0], [101.024696, 23.0], [101.088898, 11.0], [108.021698, 609.0], [109.029503, 226.0], [111.215698, 10.0], [113.024498, 31.0], [123.008904, 68.0], [129.474701, 13.0], [133.050797, 34.0], [135.009399, 12.0], [135.045898, 11.0], [152.011597, 610.0], [153.019302, 177.0], [239.091995, 12.0], [268.037415, 119.0], [269.046387, 32.0], [296.802307, 14.0], [297.060699, 35.0], [315.07251, 70.0], [387.092712, 73.0], [431.119812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucobrassicanapin (delta mass: 2.9984 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-10-ESIneg_01_30834:scan:1017", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348739", "EXTRACTSCAN": "27200", "SCANS": "27200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000000000-3277e5f938903d2e537d"}, "peaks": [[64.969803, 19.0], [71.013702, 56.0], [74.990601, 763.0], [75.992798, 37.0], [76.986603, 126.0], [79.956802, 191.0], [80.965302, 40.0], [81.9533, 26.0], [85.029198, 38.0], [89.023499, 18.0], [95.951897, 712.0], [96.959602, 999.0], [97.139801, 12.0], [97.9487, 120.0], [98.955803, 174.0], [101.024399, 10.0], [119.034302, 48.0], [145.050598, 11.0], [195.0327, 16.0], [259.013611, 15.0], [274.986908, 17.0], [386.057587, 61.0], [387.061493, 80.0], [388.056213, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 36:3 (delta mass: 132.0455 Da; putative annotation: N/A; putative formula: C4H9N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "872.569000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_1_NEG_C18:scan:10926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348740", "EXTRACTSCAN": "27201", "SCANS": "27201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190000000-a4bd5c3e72d7619073a7"}, "peaks": [[57.819401, 13.0], [63.5308, 13.0], [77.745598, 14.0], [78.958702, 60.0], [112.986099, 16.0], [122.000999, 18.0], [140.011703, 47.0], [141.838196, 15.0], [152.995697, 71.0], [175.671005, 13.0], [196.0383, 24.0], [279.233704, 999.0], [280.235992, 17.0], [281.249512, 473.0], [394.697388, 15.0], [416.592102, 16.0], [417.244904, 27.0], [478.296906, 26.0], [740.531982, 53.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 255.9898 Da; putative annotation: N/A; putative formula: C7H12O4S3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348741", "EXTRACTSCAN": "27202", "SCANS": "27202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9516000000-d5e94e085426b34a0493"}, "peaks": [[55.018101, 16.0], [57.0336, 67.0], [59.013, 136.0], [71.009499, 15.0], [71.0131, 258.0], [72.992302, 61.0], [75.008102, 514.0], [79.956596, 73.0], [84.021103, 11.0], [84.044899, 10.0], [85.0243, 18.0], [85.028999, 406.0], [87.008202, 146.0], [89.024002, 45.0], [92.0858, 44.0], [95.013397, 21.0], [96.959801, 48.0], [99.008499, 72.0], [101.071503, 20.0], [106.980202, 10.0], [107.050201, 15.0], [112.016602, 69.0], [113.024399, 333.0], [115.002998, 13.0], [116.011398, 40.0], [117.019402, 24.0], [123.619003, 11.0], [127.051102, 150.0], [128.0354, 24.0], [133.065903, 10.0], [140.108093, 43.0], [145.062103, 222.0], [153.108002, 11.0], [164.047806, 47.0], [175.024902, 11.0], [179.072098, 25.0], [179.108398, 12.0], [207.149994, 49.0], [269.150787, 273.0], [270.152893, 23.0], [271.151794, 12.0], [355.103912, 47.0], [355.139893, 999.0], [356.147308, 282.0], [455.647888, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 610.2763 Da; putative annotation: N/A; putative formula: C39H46S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348742", "EXTRACTSCAN": "27203", "SCANS": "27203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-7900000200-350ae8994b9102752897"}, "peaks": [[57.033699, 45.0], [59.013, 167.0], [71.0131, 277.0], [72.992401, 169.0], [73.028801, 41.0], [75.008102, 42.0], [85.028999, 513.0], [86.032501, 11.0], [87.008202, 40.0], [89.023903, 70.0], [92.085197, 43.0], [95.013496, 129.0], [99.008499, 62.0], [101.024101, 42.0], [103.003403, 88.0], [113.024399, 999.0], [114.027702, 41.0], [115.003799, 45.0], [129.019699, 25.0], [131.034897, 36.0], [133.014404, 123.0], [153.017197, 33.0], [154.996506, 68.0], [157.013901, 15.0], [159.117905, 143.0], [175.024704, 185.0], [193.035004, 164.0], [205.123306, 64.0], [215.018005, 41.0], [287.12851, 13.0], [381.154602, 74.0], [382.160614, 16.0], [403.137604, 42.0], [433.236389, 38.0], [579.171509, 68.0], [609.268127, 110.0], [610.268188, 32.0], [785.301208, 529.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 450.1368 Da; putative annotation: N/A; putative formula: C31H18N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run795:scan:5018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348743", "EXTRACTSCAN": "27204", "SCANS": "27204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4519002000-31d8f1711816a246b440"}, "peaks": [[58.005299, 16.0], [59.013199, 121.0], [71.013298, 138.0], [72.992599, 19.0], [85.029198, 18.0], [89.0242, 220.0], [101.0243, 158.0], [113.024399, 73.0], [119.035004, 94.0], [131.035095, 21.0], [149.045395, 97.0], [153.055496, 26.0], [179.035202, 22.0], [179.055893, 64.0], [209.066605, 24.0], [269.087708, 92.0], [359.098297, 999.0], [629.193481, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 416.1677 Da; putative annotation: N/A; putative formula: C32H20N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348744", "EXTRACTSCAN": "27205", "SCANS": "27205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9450000000-6070a6fa223ffdeae63d"}, "peaks": [[50.282101, 27.0], [58.261902, 28.0], [59.012501, 999.0], [61.986801, 134.0], [71.012398, 346.0], [72.058899, 30.0], [73.028198, 177.0], [75.007599, 44.0], [83.012299, 99.0], [85.027901, 94.0], [87.007301, 99.0], [89.023003, 422.0], [91.797997, 100.0], [96.968399, 34.0], [97.2742, 30.0], [99.007004, 46.0], [101.023003, 457.0], [102.269798, 34.0], [113.022903, 270.0], [114.569901, 33.0], [119.033401, 150.0], [121.028099, 42.0], [137.022598, 42.0], [143.013199, 30.0], [150.067093, 40.0], [161.044098, 67.0], [165.090897, 87.0], [175.111496, 37.0], [176.046707, 39.0], [179.054993, 107.0], [207.950104, 33.0], [219.438599, 35.0], [221.066101, 244.0], [225.112396, 907.0], [229.930496, 34.0], [249.112396, 275.0], [267.124908, 36.0], [323.097412, 43.0], [333.381805, 35.0], [341.108887, 48.0], [408.746704, 34.0], [523.806519, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 90.0854 Da; putative annotation: N/A; putative formula: C8H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348745", "EXTRACTSCAN": "27206", "SCANS": "27206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9572200000-bebe67ac8be71264dcbf"}, "peaks": [[59.0144, 407.0], [63.280602, 65.0], [71.014603, 243.0], [89.024696, 452.0], [89.780197, 64.0], [101.0252, 207.0], [112.529503, 65.0], [113.025101, 164.0], [114.934402, 66.0], [119.035004, 133.0], [172.954697, 67.0], [227.072495, 999.0], [313.075409, 152.0], [343.125397, 69.0], [347.0401, 93.0], [433.098389, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 95.9975 Da; putative annotation: N/A; putative formula: C3N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-4_IR002__089:scan:2262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348746", "EXTRACTSCAN": "27207", "SCANS": "27207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-6910000000-4720fdff1df3b22da787"}, "peaks": [[55.0172, 19.0], [58.004501, 19.0], [59.012199, 620.0], [71.012199, 290.0], [73.027901, 56.0], [83.012199, 30.0], [83.774002, 11.0], [87.007202, 20.0], [89.022697, 348.0], [96.152901, 12.0], [101.022797, 999.0], [104.692902, 11.0], [113.022903, 68.0], [119.033401, 671.0], [131.033798, 25.0], [143.033203, 12.0], [149.044296, 53.0], [158.849304, 13.0], [167.201797, 11.0], [191.054901, 26.0], [198.882996, 72.0], [209.065994, 186.0], [212.003693, 13.0], [245.043701, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 563.4211 Da; putative annotation: N/A; putative formula: C30H61NO6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H7_neg2_BR1:scan:7604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348747", "EXTRACTSCAN": "27208", "SCANS": "27208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5610049000-0907a085cf83387e323b"}, "peaks": [[59.012402, 108.0], [59.389198, 26.0], [70.790497, 31.0], [70.7948, 11.0], [71.012299, 80.0], [77.3909, 14.0], [77.395798, 52.0], [87.007202, 14.0], [89.022903, 229.0], [101.023003, 142.0], [113.023102, 82.0], [119.0336, 189.0], [131.033707, 24.0], [143.033798, 52.0], [149.044403, 19.0], [161.044296, 53.0], [179.055298, 125.0], [253.217697, 17.0], [255.2323, 44.0], [277.217804, 20.0], [278.220001, 18.0], [279.231201, 12.0], [416.22879, 17.0], [516.481689, 17.0], [534.48938, 471.0], [534.572327, 14.0], [696.54248, 999.0], [742.507019, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 150.0333 Da; putative annotation: Homogentisic acid; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348748", "EXTRACTSCAN": "27209", "SCANS": "27209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3910000000-1d21ca4c1cfebc700ea4"}, "peaks": [[55.895302, 18.0], [59.014198, 342.0], [71.014198, 238.0], [73.029701, 37.0], [78.959801, 17.0], [85.0299, 65.0], [89.024803, 197.0], [93.172699, 19.0], [96.960602, 29.0], [101.024902, 211.0], [113.0252, 97.0], [119.035599, 104.0], [121.030502, 30.0], [122.038002, 999.0], [123.045799, 340.0], [129.868195, 61.0], [135.046005, 29.0], [137.061707, 47.0], [143.035294, 18.0], [149.105804, 16.0], [150.104797, 16.0], [150.319504, 16.0], [154.947205, 23.0], [159.030594, 24.0], [161.046097, 106.0], [165.055603, 107.0], [177.056107, 61.0], [177.962006, 16.0], [223.969498, 227.0], [255.000595, 37.0], [285.098694, 36.0], [292.812103, 36.0], [311.166199, 19.0], [329.091187, 80.0], [329.171112, 31.0], [329.213806, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 283.8911 Da; putative annotation: N/A; putative formula: C8H-2O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348749", "EXTRACTSCAN": "27210", "SCANS": "27210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-4900000000-1bdc305c4d1699954ad7"}, "peaks": [[59.0149, 228.0], [71.014702, 607.0], [75.007797, 212.0], [79.957497, 114.0], [85.028503, 274.0], [87.009201, 319.0], [88.985497, 103.0], [89.023697, 999.0], [93.032097, 148.0], [95.015198, 110.0], [99.007698, 151.0], [99.042603, 105.0], [101.021202, 337.0], [101.027802, 265.0], [103.003197, 586.0], [108.020103, 364.0], [109.028702, 381.0], [111.010201, 335.0], [113.0224, 349.0], [119.035202, 327.0], [121.031097, 100.0], [123.044197, 102.0], [123.051201, 105.0], [125.023499, 161.0], [129.019806, 272.0], [131.033203, 114.0], [133.016006, 126.0], [133.029495, 132.0], [135.039001, 96.0], [135.045898, 173.0], [137.022995, 119.0], [141.0242, 97.0], [147.054001, 120.0], [147.066101, 101.0], [152.011795, 304.0], [153.019196, 262.0], [159.031601, 103.0], [161.022995, 331.0], [161.031693, 235.0], [163.039505, 120.0], [167.035294, 298.0], [191.015701, 107.0], [191.025803, 119.0], [191.043106, 103.0], [191.0578, 373.0], [193.030304, 100.0], [193.038696, 109.0], [215.001404, 112.0], [301.007294, 244.0], [341.11499, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 42.0617 Da; putative annotation: N/A; putative formula: C2H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:1800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348750", "EXTRACTSCAN": "27211", "SCANS": "27211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9610000000-8790023100bc6efa4d30"}, "peaks": [[41.001598, 47.0], [43.0173, 47.0], [44.997398, 141.0], [57.032001, 235.0], [59.012402, 866.0], [61.983299, 288.0], [71.008904, 392.0], [73.028099, 94.0], [75.008598, 188.0], [77.035301, 94.0], [78.951599, 47.0], [80.962303, 47.0], [83.046898, 94.0], [84.005096, 47.0], [85.025803, 275.0], [87.008301, 235.0], [89.018997, 188.0], [94.973602, 47.0], [96.954697, 94.0], [99.012199, 47.0], [101.0532, 47.0], [107.050697, 47.0], [109.032997, 47.0], [116.922203, 47.0], [121.033501, 47.0], [123.081398, 94.0], [129.013794, 94.0], [130.035904, 47.0], [131.086105, 47.0], [133.066299, 94.0], [143.050201, 94.0], [149.096802, 999.0], [150.083496, 47.0], [159.076096, 141.0], [160.080902, 94.0], [165.053406, 47.0], [175.110992, 94.0], [177.048706, 94.0], [193.070206, 47.0], [195.071106, 47.0], [197.058701, 40.0], [201.143707, 40.0], [203.075806, 40.0], [210.072601, 94.0], [221.0616, 47.0], [222.067902, 94.0], [235.080902, 47.0], [236.083893, 141.0], [236.959305, 47.0], [237.084793, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 150.0681 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run232:scan:1487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348751", "EXTRACTSCAN": "27212", "SCANS": "27212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kos-1950200000-802a940888785ca09ad7"}, "peaks": [[71.013603, 189.0], [73.029404, 42.0], [85.029404, 44.0], [87.008698, 25.0], [89.0243, 207.0], [101.0243, 220.0], [105.019302, 41.0], [113.0243, 141.0], [119.035004, 112.0], [121.029404, 941.0], [131.034805, 52.0], [131.071304, 74.0], [134.037506, 27.0], [135.045105, 86.0], [143.034897, 45.0], [147.903793, 27.0], [147.914001, 45.0], [147.923492, 46.0], [147.932404, 32.0], [149.045502, 28.0], [151.0401, 30.0], [160.016602, 64.0], [161.024399, 155.0], [161.045502, 128.0], [163.0401, 29.0], [175.0401, 63.0], [176.047897, 148.0], [177.019196, 45.0], [179.035004, 238.0], [179.056198, 427.0], [191.055893, 31.0], [191.071396, 61.0], [193.050507, 29.0], [194.058395, 387.0], [202.050293, 56.0], [202.078796, 730.0], [202.096695, 39.0], [202.100998, 72.0], [202.1073, 31.0], [209.070297, 23.0], [209.082001, 999.0], [209.093506, 32.0], [211.076996, 41.0], [221.066696, 69.0], [323.098999, 188.0], [445.1362, 171.0], [445.172607, 579.0], [445.205688, 30.0], [455.156189, 36.0], [491.172089, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 262.1936 Da; putative annotation: N/A; putative formula: C17H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2L_IE1_FPool_Neg:scan:2723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348752", "EXTRACTSCAN": "27213", "SCANS": "27213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9106800000-8bc5c34ffbcde6c8116e"}, "peaks": [[57.034302, 70.0], [59.013699, 999.0], [71.013702, 57.0], [71.050201, 50.0], [72.992798, 62.0], [73.029297, 60.0], [75.008698, 47.0], [79.957298, 327.0], [80.965103, 177.0], [83.050301, 52.0], [85.029503, 105.0], [85.065903, 41.0], [87.044899, 40.0], [96.960098, 172.0], [97.065598, 41.0], [99.044899, 40.0], [101.0242, 47.0], [109.066101, 40.0], [111.008797, 40.0], [111.081596, 40.0], [115.039803, 63.0], [125.097298, 49.0], [127.076599, 44.0], [135.081604, 49.0], [165.128296, 62.0], [209.1185, 52.0], [221.118393, 82.0], [261.185699, 59.0], [287.200714, 53.0], [305.177612, 64.0], [305.212799, 82.0], [309.171814, 42.0], [323.223114, 65.0], [329.175598, 46.0], [331.192291, 177.0], [331.226013, 51.0], [339.178711, 40.0], [349.204193, 46.0], [349.239197, 165.0], [351.180298, 47.0], [351.21759, 211.0], [353.197815, 72.0], [367.055206, 47.0], [367.206604, 104.0], [367.249115, 227.0], [393.188599, 104.0], [393.234589, 153.0], [411.152313, 705.0], [411.198792, 680.0], [411.240906, 847.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 26.9618 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "136.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348753", "EXTRACTSCAN": "27214", "SCANS": "27214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9200000000-b2c26acd297fb2c29b12"}, "peaks": [[19.540501, 17.0], [19.653799, 17.0], [20.052401, 17.0], [20.0716, 17.0], [20.688, 17.0], [20.874599, 17.0], [21.2271, 17.0], [22.647499, 18.0], [22.7507, 17.0], [22.8752, 17.0], [25.547199, 17.0], [28.941999, 18.0], [40.019501, 179.0], [40.027599, 18.0], [41.0144, 78.0], [41.998501, 999.0], [42.009998, 18.0], [42.571201, 30.0], [44.3881, 17.0], [47.4464, 17.0], [48.971699, 17.0], [49.010502, 18.0], [49.2132, 17.0], [49.246399, 17.0], [53.555901, 18.0], [58.0294, 118.0], [64.006599, 170.0], [65.014503, 170.0], [65.750603, 18.0], [66.010803, 83.0], [66.117996, 48.0], [66.1269, 43.0], [67.019096, 98.0], [69.2248, 18.0], [79.957901, 296.0], [92.027199, 185.0], [92.039902, 18.0], [93.033501, 78.0], [96.960098, 96.0], [97.539299, 39.0], [101.5718, 50.0], [105.961098, 139.0], [109.0438, 65.0], [114.009804, 314.0], [131.870102, 70.0], [135.972397, 83.0], [135.989197, 26.0], [136.867706, 52.0], [136.891098, 35.0], [137.1521, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 269.9563 Da; putative annotation: N/A; putative formula: C5H10N4O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:6937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348754", "EXTRACTSCAN": "27215", "SCANS": "27215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5980000000-91cf9cd427b163bdb358"}, "peaks": [[57.033199, 26.0], [59.012402, 137.0], [71.012299, 48.0], [72.991501, 11.0], [74.023102, 17.0], [75.007202, 37.0], [85.027802, 204.0], [87.007103, 26.0], [89.022903, 17.0], [90.0, 10.0], [95.012199, 83.0], [99.007004, 63.0], [100.901901, 13.0], [103.0019, 32.0], [111.043198, 14.0], [113.022697, 427.0], [115.001602, 15.0], [116.927299, 11.0], [116.970703, 430.0], [117.017899, 21.0], [129.017303, 22.0], [141.015106, 58.0], [175.023193, 91.0], [198.973007, 32.0], [269.043701, 999.0], [270.045898, 18.0], [280.975891, 34.0], [281.032715, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 920.4609 Da; putative annotation: N/A; putative formula: C57H64N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1083.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:1766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348755", "EXTRACTSCAN": "27216", "SCANS": "27216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9700000000-75561881644fc2222026"}, "peaks": [[55.017601, 31.0], [57.0331, 56.0], [59.012402, 857.0], [71.008698, 60.0], [71.012398, 775.0], [72.991798, 45.0], [73.028099, 333.0], [79.8965, 32.0], [83.012497, 139.0], [85.028198, 388.0], [87.007401, 109.0], [87.0439, 37.0], [89.023003, 598.0], [95.012398, 80.0], [97.028198, 98.0], [99.007301, 115.0], [101.023003, 999.0], [103.038696, 157.0], [111.007202, 86.0], [112.984398, 53.0], [113.023201, 419.0], [115.0382, 59.0], [119.033699, 243.0], [121.553398, 35.0], [124.015198, 150.0], [125.023102, 166.0], [129.018204, 78.0], [131.033905, 139.0], [141.018402, 40.0], [142.612, 35.0], [143.033798, 189.0], [159.028397, 94.0], [161.044907, 134.0], [163.060196, 168.0], [205.071198, 141.0], [240.931595, 36.0], [716.599182, 40.0], [909.608093, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 69.0973 Da; putative annotation: N/A; putative formula: C5H11NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pools_4_01_14330:scan:782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348756", "EXTRACTSCAN": "27217", "SCANS": "27217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1910000000-8cd7c3b5e74b54be3978"}, "peaks": [[55.275398, 15.0], [59.0173, 32.0], [59.047001, 24.0], [59.117001, 33.0], [78.1959, 95.0], [81.034203, 39.0], [92.025902, 52.0], [96.959999, 208.0], [104.168701, 21.0], [110.036102, 195.0], [111.0457, 49.0], [113.176201, 29.0], [115.027702, 46.0], [123.118896, 175.0], [124.072899, 42.0], [127.0411, 68.0], [136.017197, 68.0], [136.207199, 17.0], [137.071594, 61.0], [137.097595, 61.0], [137.341904, 17.0], [138.100601, 48.0], [139.076202, 110.0], [139.112503, 98.0], [139.531601, 19.0], [142.002594, 60.0], [151.838394, 56.0], [154.063599, 43.0], [167.107697, 999.0], [167.210999, 17.0], [167.304199, 20.0], [167.410004, 20.0], [167.442001, 27.0], [167.545395, 30.0], [167.657303, 24.0], [167.740295, 30.0], [168.057999, 32.0], [168.106796, 63.0], [168.734207, 31.0], [169.302002, 17.0], [172.629196, 15.0], [183.102402, 57.0], [184.107697, 75.0], [193.086395, 62.0], [194.092499, 79.0], [200.499695, 21.0], [211.036606, 117.0], [211.097702, 232.0], [211.1315, 121.0], [211.485794, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 583.5182 Da; putative annotation: N/A; putative formula: C35H69NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "762.574000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348757", "EXTRACTSCAN": "27218", "SCANS": "27218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9410010000-3b43c4d3c3f639619f78"}, "peaks": [[59.012798, 999.0], [59.016201, 35.0], [61.987202, 48.0], [71.012802, 439.0], [85.028397, 88.0], [87.008003, 29.0], [89.0233, 720.0], [94.077202, 25.0], [95.0131, 26.0], [101.0233, 440.0], [108.659203, 26.0], [112.984497, 50.0], [113.023399, 245.0], [119.033897, 340.0], [120.037102, 29.0], [131.033997, 35.0], [143.034103, 63.0], [179.055893, 58.0], [225.222305, 112.0], [226.225296, 38.0], [241.549393, 26.0], [253.216507, 37.0], [271.227386, 44.0], [282.279694, 80.0], [296.260101, 64.0], [303.296692, 81.0], [344.227295, 37.0], [355.405212, 27.0], [536.504883, 237.0], [537.507812, 60.0], [554.513916, 119.0], [555.516907, 52.0], [562.381287, 30.0], [716.57019, 83.0], [717.569214, 54.0], [744.64502, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU021153 Zearalenone|(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione (delta mass: 318.1489 Da; putative annotation: N/A; putative formula: C19H18N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_505:scan:7901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348758", "EXTRACTSCAN": "27219", "SCANS": "27219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0900000000-8ba22bc72187692ca59e"}, "peaks": [[57.034, 187.0], [61.155102, 23.0], [68.457397, 21.0], [69.033997, 28.0], [81.034897, 32.0], [91.908401, 30.0], [92.032303, 24.0], [103.055603, 92.0], [105.0354, 26.0], [107.050499, 110.0], [115.953796, 24.0], [119.050499, 71.0], [126.351997, 26.0], [129.092102, 120.0], [130.042496, 229.0], [131.0504, 999.0], [132.021896, 84.0], [133.029907, 44.0], [133.066605, 27.0], [143.050598, 96.0], [146.037704, 29.0], [147.045502, 218.0], [149.024796, 46.0], [149.061005, 123.0], [159.045593, 50.0], [159.081802, 53.0], [160.016693, 371.0], [161.025696, 43.0], [161.061493, 82.0], [162.250702, 23.0], [174.032593, 59.0], [175.0401, 535.0], [175.076202, 23.0], [187.039902, 253.0], [193.087204, 138.0], [203.071899, 33.0], [247.133698, 26.0], [273.150085, 60.0], [317.140594, 97.0], [363.212097, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 114.068 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:2151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348759", "EXTRACTSCAN": "27220", "SCANS": "27220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9380000000-548d99e618038e667e9f"}, "peaks": [[52.989399, 20.0], [57.0331, 78.0], [58.0047, 28.0], [58.0285, 20.0], [59.009602, 36.0], [59.012501, 667.0], [63.670799, 18.0], [69.685799, 86.0], [70.028603, 28.0], [71.012497, 316.0], [71.048897, 26.0], [72.991699, 34.0], [73.028, 47.0], [83.048698, 36.0], [85.028, 63.0], [85.064301, 87.0], [86.7649, 16.0], [87.043503, 37.0], [89.023102, 178.0], [94.061699, 15.0], [95.048599, 21.0], [96.7789, 34.0], [99.080002, 20.0], [101.023003, 22.0], [113.059502, 121.0], [115.038803, 99.0], [115.074699, 29.0], [125.059196, 22.0], [131.033997, 28.0], [131.070007, 116.0], [132.065308, 131.0], [142.235306, 19.0], [145.085403, 39.0], [146.639297, 19.0], [159.100906, 42.0], [174.764496, 18.0], [178.6763, 19.0], [183.137802, 32.0], [203.102707, 53.0], [245.139297, 118.0], [263.084412, 28.0], [263.112915, 999.0], [263.149109, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 37.8852 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "145.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank_neg_02:scan:9507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348760", "EXTRACTSCAN": "27221", "SCANS": "27221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7900000000-efdea284befb75b1b209"}, "peaks": [[51.901901, 128.0], [53.030602, 145.0], [59.468601, 143.0], [67.878799, 131.0], [72.008499, 139.0], [77.879799, 108.0], [81.237999, 129.0], [85.030998, 118.0], [87.925102, 526.0], [95.896797, 144.0], [102.948799, 160.0], [103.920197, 999.0], [105.935799, 159.0], [106.943604, 201.0], [108.053596, 135.0], [123.946198, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid; LC-tDDA; CE10 (delta mass: 32.0262 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:2347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348761", "EXTRACTSCAN": "27222", "SCANS": "27222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-c62b3eea2b43c687fef2"}, "peaks": [[57.034401, 29.0], [59.013802, 33.0], [65.003197, 69.0], [69.0345, 11.0], [72.993103, 19.0], [73.029503, 21.0], [79.957397, 98.0], [80.965202, 14.0], [81.034599, 31.0], [83.050301, 156.0], [85.029404, 17.0], [87.008797, 15.0], [93.034599, 28.0], [93.0709, 27.0], [94.042297, 21.0], [95.013901, 17.0], [95.0467, 11.0], [95.050301, 476.0], [97.029404, 13.0], [107.050301, 45.0], [108.021698, 51.0], [109.029297, 54.0], [109.065804, 139.0], [111.008698, 15.0], [111.044701, 15.0], [113.024399, 21.0], [113.035698, 14.0], [113.060699, 15.0], [118.924202, 12.0], [119.050301, 21.0], [122.0373, 465.0], [123.045097, 13.0], [123.081596, 18.0], [125.024498, 160.0], [125.097298, 46.0], [127.0401, 74.0], [135.045105, 37.0], [136.988007, 13.0], [137.024307, 15.0], [137.060806, 999.0], [139.039902, 14.0], [139.076401, 11.0], [149.060898, 57.0], [151.076599, 25.0], [153.055801, 40.0], [163.040207, 90.0], [169.087296, 55.0], [181.051102, 38.0], [213.022705, 237.0], [213.076904, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 74.0745 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348762", "EXTRACTSCAN": "27223", "SCANS": "27223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-8980000000-fb443b4df5f4a4d32462"}, "peaks": [[55.265598, 49.0], [59.012798, 288.0], [63.612999, 57.0], [66.326698, 58.0], [71.013, 136.0], [75.007797, 91.0], [78.958099, 70.0], [84.006203, 53.0], [87.007599, 67.0], [89.023399, 999.0], [96.678299, 52.0], [101.023201, 239.0], [102.6549, 46.0], [108.055801, 68.0], [110.071198, 108.0], [113.023697, 147.0], [116.0709, 457.0], [119.033997, 91.0], [121.0494, 74.0], [126.988297, 52.0], [127.051102, 69.0], [138.369598, 57.0], [154.061401, 91.0], [154.774399, 63.0], [161.044998, 112.0], [163.060593, 64.0], [177.589005, 53.0], [179.055893, 59.0], [180.921494, 124.0], [191.129501, 91.0], [193.071106, 51.0], [207.088196, 214.0], [208.952896, 155.0], [209.140106, 392.0], [221.727707, 106.0], [251.739105, 55.0], [252.945297, 55.0], [253.098907, 86.0], [253.130203, 828.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 23.0257 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolWet:scan:1716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348763", "EXTRACTSCAN": "27224", "SCANS": "27224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugl-1900000000-a617930048e4fba992f0"}, "peaks": [[52.327099, 72.0], [59.013699, 408.0], [59.0294, 72.0], [61.0177, 210.0], [63.673, 83.0], [91.377296, 90.0], [100.077003, 169.0], [102.056099, 609.0], [103.059601, 119.0], [104.060204, 469.0], [128.035294, 636.0], [129.039001, 139.0], [130.039993, 999.0], [143.827194, 91.0], [144.067001, 150.0], [146.071198, 432.0], [148.050201, 151.0], [167.0392, 84.0], [172.050507, 508.0], [190.061096, 836.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 396.2159 Da; putative annotation: N/A; putative formula: C22H36O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_A2_281:scan:1533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348764", "EXTRACTSCAN": "27225", "SCANS": "27225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-9310020000-7f1af6cfd4391b4e61f1"}, "peaks": [[50.9221, 75.0], [55.018002, 85.0], [55.927101, 100.0], [58.5877, 91.0], [59.012901, 620.0], [61.142601, 93.0], [71.013, 657.0], [73.028702, 194.0], [79.3703, 93.0], [79.903, 95.0], [81.9645, 101.0], [84.960503, 108.0], [85.028702, 193.0], [89.023804, 231.0], [89.747101, 102.0], [90.343102, 103.0], [91.039703, 186.0], [91.890999, 156.0], [92.927399, 175.0], [101.024101, 387.0], [113.0242, 309.0], [125.023804, 130.0], [127.655403, 116.0], [133.0513, 141.0], [138.049805, 97.0], [143.236404, 104.0], [168.073898, 107.0], [235.082993, 297.0], [261.907288, 154.0], [365.217285, 173.0], [517.040771, 143.0], [527.271729, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:STD_MIX_80_98_NEG:scan:466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348765", "EXTRACTSCAN": "27226", "SCANS": "27226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-91e7404beb1c544bec00"}, "peaks": [[59.012402, 23.0], [69.122101, 13.0], [71.2677, 44.0], [71.271698, 35.0], [76.038101, 14.0], [87.007301, 999.0], [88.430901, 13.0], [97.311996, 13.0], [98.0597, 31.0], [100.0392, 61.0], [101.022797, 33.0], [108.305397, 16.0], [119.033897, 72.0], [126.055199, 22.0], [146.960999, 16.0], [156.225296, 17.0], [170.0448, 203.0], [218.764694, 15.0], [290.088501, 143.0], [468.13739, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309145 N-Fructosyl isoleucine (delta mass: 129.0427 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348766", "EXTRACTSCAN": "27227", "SCANS": "27227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0920000000-7fca3a59cc49147255f5"}, "peaks": [[101.025703, 41.0], [128.035202, 49.0], [130.087799, 999.0], [172.099106, 33.0], [202.109207, 194.0], [214.108994, 24.0], [232.121506, 12.0], [244.118103, 11.0], [259.1297, 18.0], [292.107513, 25.0], [292.140289, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 394.1183 Da; putative annotation: N/A; putative formula: C19H23O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098432_n:scan:1159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348767", "EXTRACTSCAN": "27228", "SCANS": "27228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9520000000-bec3c5095ddd2aed401b"}, "peaks": [[50.424099, 33.0], [59.012299, 311.0], [60.4142, 34.0], [71.012299, 111.0], [71.246399, 34.0], [73.028099, 163.0], [78.957497, 132.0], [82.6539, 41.0], [85.028, 71.0], [85.530098, 41.0], [87.0438, 62.0], [87.432602, 37.0], [89.022903, 176.0], [90.468201, 40.0], [96.958603, 82.0], [96.968201, 999.0], [99.0438, 88.0], [101.023102, 308.0], [103.038399, 93.0], [111.043404, 39.0], [112.829399, 40.0], [115.038498, 106.0], [125.059402, 42.0], [143.033798, 116.0], [161.133102, 105.0], [163.060303, 195.0], [165.054596, 87.0], [165.849106, 43.0], [166.026505, 65.0], [181.050201, 158.0], [195.065796, 217.0], [205.071899, 137.0], [205.123001, 272.0], [249.113602, 216.0], [345.172607, 63.0], [367.152802, 70.0], [507.225311, 70.0], [529.202576, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 90.0319 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:2231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348768", "EXTRACTSCAN": "27229", "SCANS": "27229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9700000000-9a61e48548285e773208"}, "peaks": [[59.012501, 70.0], [61.986801, 64.0], [71.012398, 95.0], [75.007301, 973.0], [76.310898, 25.0], [78.4338, 31.0], [85.027901, 38.0], [89.023003, 68.0], [91.897301, 31.0], [92.178398, 65.0], [101.023201, 89.0], [103.002296, 999.0], [104.005798, 56.0], [165.039703, 49.0], [201.872498, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 282.1464 Da; putative annotation: N/A; putative formula: C15H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:10388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348769", "EXTRACTSCAN": "27230", "SCANS": "27230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00o0-4921000000-c704e1381f62efb01120"}, "peaks": [[52.218102, 40.0], [55.833199, 49.0], [56.457401, 42.0], [57.103001, 39.0], [59.013199, 316.0], [59.501301, 41.0], [67.104202, 41.0], [67.744797, 44.0], [71.013199, 218.0], [76.919403, 48.0], [83.049698, 73.0], [87.008202, 58.0], [89.024002, 285.0], [89.847198, 58.0], [99.1371, 61.0], [101.024101, 275.0], [108.571098, 55.0], [113.024399, 117.0], [119.034798, 99.0], [121.029297, 64.0], [125.024101, 240.0], [126.675499, 52.0], [161.024597, 53.0], [165.128601, 271.0], [169.014206, 285.0], [183.139008, 999.0], [184.142303, 82.0], [198.077499, 51.0], [205.087006, 63.0], [214.721603, 53.0], [227.128296, 285.0], [240.550201, 50.0], [252.066605, 68.0], [296.05661, 208.0], [313.056702, 132.0], [325.108612, 87.0], [340.516998, 55.0], [385.161285, 58.0], [540.730774, 57.0], [625.271912, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 35.9761 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:3010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348770", "EXTRACTSCAN": "27231", "SCANS": "27231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3920000000-fd1561543e5bfeb61e0b"}, "peaks": [[87.007103, 105.0], [92.994202, 46.0], [93.032898, 629.0], [128.996002, 44.0], [130.991806, 45.0], [135.043503, 576.0], [137.022903, 999.0], [137.032806, 63.0], [163.038406, 79.0], [179.033905, 376.0], [183.100601, 54.0], [199.050797, 63.0], [207.029495, 107.0], [239.358994, 36.0], [242.912704, 36.0], [242.985596, 148.0], [243.1241, 149.0], [243.197601, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 518.3108 Da; putative annotation: N/A; putative formula: C27H42N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.367000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:2509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348771", "EXTRACTSCAN": "27232", "SCANS": "27232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-8984201000-19222f90219eb6fd7488"}, "peaks": [[58.937599, 20.0], [59.013302, 185.0], [61.987801, 24.0], [68.322403, 260.0], [71.013702, 153.0], [73.029099, 18.0], [78.918602, 40.0], [80.916603, 19.0], [80.964996, 94.0], [85.029503, 31.0], [87.008698, 41.0], [89.0243, 412.0], [94.621101, 17.0], [96.874702, 81.0], [97.029602, 64.0], [101.024597, 291.0], [111.081596, 116.0], [113.024803, 174.0], [116.928703, 127.0], [119.035103, 145.0], [125.024597, 91.0], [137.775299, 20.0], [143.035294, 93.0], [161.045593, 93.0], [173.081894, 256.0], [179.056305, 105.0], [221.067795, 19.0], [225.008194, 30.0], [225.113007, 17.0], [235.082901, 192.0], [253.093399, 74.0], [253.217697, 999.0], [253.231094, 33.0], [257.228394, 19.0], [269.212891, 29.0], [287.078796, 33.0], [305.088287, 35.0], [342.881287, 18.0], [345.374298, 17.0], [390.768097, 19.0], [397.13559, 750.0], [409.172607, 102.0], [415.146393, 268.0], [479.374207, 20.0], [511.551514, 20.0], [537.510193, 18.0], [569.264282, 33.0], [651.35968, 32.0], [661.38147, 267.0], [697.348328, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 246.1623 Da; putative annotation: N/A; putative formula: C16H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348772", "EXTRACTSCAN": "27233", "SCANS": "27233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9100100000-d3d39f5da68f7a8f6359"}, "peaks": [[51.054001, 22.0], [55.018002, 123.0], [57.033699, 231.0], [58.782398, 29.0], [59.013, 587.0], [61.987598, 59.0], [67.018097, 28.0], [68.994904, 212.0], [71.013199, 999.0], [71.489197, 22.0], [72.016502, 25.0], [72.9925, 468.0], [75.008102, 532.0], [75.3433, 25.0], [78.705101, 25.0], [79.956703, 23.0], [83.013298, 45.0], [85.029099, 847.0], [87.008301, 299.0], [89.023804, 29.0], [92.083702, 55.0], [92.413803, 22.0], [95.013298, 39.0], [99.008499, 131.0], [99.858902, 27.0], [102.460297, 23.0], [103.003899, 42.0], [112.985603, 62.0], [113.024399, 588.0], [114.027496, 25.0], [115.003601, 39.0], [117.018799, 33.0], [171.424896, 25.0], [175.024902, 149.0], [193.035797, 44.0], [213.4673, 27.0], [253.205994, 32.0], [263.083008, 28.0], [263.164612, 59.0], [312.133209, 29.0], [439.196686, 940.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 112.0523 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:5676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348773", "EXTRACTSCAN": "27234", "SCANS": "27234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9620000000-16f6107a8211db369579"}, "peaks": [[50.309898, 49.0], [53.471401, 49.0], [55.333401, 47.0], [57.950001, 53.0], [59.0117, 73.0], [59.013199, 897.0], [59.029701, 46.0], [62.2761, 51.0], [68.200401, 57.0], [71.013298, 730.0], [72.702599, 52.0], [73.028999, 180.0], [73.687202, 61.0], [83.013397, 131.0], [85.028999, 300.0], [89.024101, 773.0], [91.432404, 53.0], [99.008499, 72.0], [101.0242, 999.0], [101.25, 68.0], [106.392097, 59.0], [111.045502, 61.0], [113.024399, 384.0], [113.102097, 53.0], [115.012901, 63.0], [119.035004, 283.0], [145.808594, 56.0], [148.0345, 54.0], [155.0495, 61.0], [161.0457, 134.0], [164.351807, 63.0], [164.461502, 64.0], [184.486298, 61.0], [186.016098, 66.0], [203.035095, 97.0], [217.080597, 59.0], [222.432205, 63.0], [234.456497, 83.0], [235.504501, 54.0], [246.985397, 56.0], [247.024796, 95.0], [247.118698, 109.0], [249.003403, 88.0], [249.041107, 70.0], [260.189789, 64.0], [291.108887, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 30.0077 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:7040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348774", "EXTRACTSCAN": "27235", "SCANS": "27235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1490380000-9bce563d4fbde1761e2f"}, "peaks": [[73.6707, 34.0], [76.154602, 34.0], [78.957703, 97.0], [91.017502, 35.0], [96.777603, 81.0], [96.783096, 35.0], [97.064499, 52.0], [117.032402, 48.0], [123.9245, 34.0], [125.059402, 37.0], [125.095802, 91.0], [126.099297, 51.0], [137.022598, 44.0], [144.062698, 36.0], [152.994293, 133.0], [159.165207, 36.0], [165.018204, 111.0], [166.025803, 67.0], [171.428406, 34.0], [177.018005, 64.0], [178.9991, 32.0], [193.013107, 96.0], [194.020096, 54.0], [202.998993, 53.0], [205.013199, 692.0], [207.028793, 999.0], [219.065994, 42.0], [233.0457, 40.0], [237.076294, 45.0], [247.060806, 55.0], [249.076096, 170.0], [256.233307, 39.0], [282.075012, 36.0], [302.631287, 34.0], [343.434814, 38.0], [427.211487, 43.0], [467.243195, 50.0], [469.258698, 603.0], [471.274506, 87.0], [483.240112, 125.0], [501.248199, 990.0], [501.287598, 944.0], [501.367004, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 176.0348 Da; putative annotation: 5-Keto-D-gluconic acid; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:4626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348775", "EXTRACTSCAN": "27236", "SCANS": "27236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9540000000-080c291cbfdc95d3fb5c"}, "peaks": [[35.971199, 75.0], [43.016399, 61.0], [44.995602, 143.0], [55.0154, 61.0], [57.033901, 75.0], [59.011101, 999.0], [61.989601, 75.0], [71.013, 285.0], [72.995003, 217.0], [83.007599, 75.0], [85.0261, 217.0], [87.003304, 217.0], [89.0205, 856.0], [95.014801, 75.0], [101.027702, 285.0], [107.031601, 61.0], [110.6707, 61.0], [111.009499, 143.0], [113.0205, 217.0], [117.017502, 143.0], [119.032799, 143.0], [129.016205, 401.0], [157.012695, 75.0], [175.001099, 75.0], [179.058701, 75.0], [188.938293, 360.0], [195.042892, 75.0], [204.971893, 75.0], [206.940308, 75.0], [228.937805, 285.0], [240.719193, 75.0], [240.961304, 143.0], [241.170807, 143.0], [241.380402, 143.0], [241.596603, 75.0], [241.7845, 75.0], [243.342896, 75.0], [243.456894, 75.0], [243.625793, 75.0], [243.812302, 75.0], [244.301895, 75.0], [245.6194, 75.0], [246.194595, 75.0], [270.941895, 75.0], [272.900085, 75.0], [295.222504, 75.0], [309.082611, 143.0], [327.100006, 75.0], [354.973206, 75.0], [355.100311, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 152.0837 Da; putative annotation: 3-(2-Oxocyclohexyl)propanoic acid; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:1834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348776", "EXTRACTSCAN": "27237", "SCANS": "27237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9401000000-7b559c9dabe8a88ed414"}, "peaks": [[58.004398, 38.0], [59.012501, 999.0], [62.172401, 41.0], [69.033096, 53.0], [69.126404, 346.0], [70.907501, 37.0], [71.012497, 876.0], [72.9916, 64.0], [73.028397, 205.0], [79.956001, 79.0], [83.012299, 120.0], [84.7724, 39.0], [85.028198, 293.0], [87.007202, 57.0], [88.038696, 52.0], [89.023003, 284.0], [95.012703, 53.0], [96.775299, 52.0], [96.780602, 75.0], [99.007103, 134.0], [101.017197, 44.0], [101.023102, 591.0], [113.023102, 245.0], [119.033096, 171.0], [125.022697, 73.0], [125.095299, 173.0], [130.343399, 40.0], [143.032303, 40.0], [147.180405, 46.0], [148.051102, 41.0], [151.075302, 59.0], [154.449097, 39.0], [155.309998, 42.0], [161.044098, 162.0], [165.757996, 46.0], [169.012894, 49.0], [184.569901, 42.0], [243.024902, 198.0], [331.004395, 178.0], [331.072601, 63.0], [331.140106, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 67.0165 Da; putative annotation: N/A; putative formula: C2HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348777", "EXTRACTSCAN": "27238", "SCANS": "27238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5930000000-b5c77add8de54fb23711"}, "peaks": [[61.9883, 21.0], [66.0112, 92.0], [67.018997, 173.0], [68.014198, 43.0], [69.034798, 51.0], [70.029999, 61.0], [79.019096, 106.0], [84.040298, 14.0], [84.045601, 207.0], [92.0504, 14.0], [94.0298, 17.0], [95.013802, 35.0], [96.045601, 53.0], [107.013802, 13.0], [107.0504, 14.0], [108.045502, 46.0], [109.029999, 48.0], [120.045403, 21.0], [122.024902, 14.0], [122.060699, 42.0], [124.040497, 24.0], [127.519402, 10.0], [135.045197, 12.0], [136.040298, 33.0], [146.195908, 10.0], [148.040604, 15.0], [148.076202, 15.0], [149.047806, 12.0], [164.071106, 52.0], [192.0578, 999.0], [192.072601, 17.0], [216.673492, 14.0], [236.030594, 547.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 174.0468 Da; putative annotation: N/A; putative formula: C14H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:9149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348778", "EXTRACTSCAN": "27239", "SCANS": "27239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-9621200000-6e49b06247a010a97a8a"}, "peaks": [[50.756199, 120.0], [55.269501, 123.0], [59.0131, 749.0], [64.921204, 131.0], [65.341202, 131.0], [66.599197, 136.0], [70.440498, 115.0], [71.013298, 538.0], [81.569397, 146.0], [85.385399, 134.0], [89.023903, 999.0], [101.024101, 470.0], [109.402802, 140.0], [112.985397, 209.0], [113.024399, 278.0], [119.034798, 325.0], [121.029602, 187.0], [165.055893, 147.0], [169.014206, 322.0], [173.045197, 160.0], [200.335403, 166.0], [224.248703, 132.0], [254.370697, 161.0], [291.102905, 383.0], [301.036499, 170.0], [312.509796, 152.0], [327.123596, 224.0], [355.751007, 154.0], [454.70639, 162.0], [471.165497, 308.0], [475.80249, 173.0], [478.893707, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 64.9475 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348779", "EXTRACTSCAN": "27240", "SCANS": "27240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0900000000-9af03222107baa9d8bf2"}, "peaks": [[41.0009, 22.0], [79.954399, 140.0], [80.962898, 22.0], [81.950996, 14.0], [96.956398, 11.0], [107.084198, 16.0], [108.041901, 27.0], [109.062401, 26.0], [122.035599, 19.0], [123.043701, 999.0], [135.042694, 215.0], [138.028107, 26.0], [150.056702, 86.0], [151.075897, 210.0], [153.053299, 773.0], [233.009293, 30.0], [233.150894, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Thr (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348780", "EXTRACTSCAN": "27241", "SCANS": "27241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1920000000-901ae5fce8a37bd46452"}, "peaks": [[58.028301, 11.0], [74.0233, 228.0], [101.022903, 12.0], [115.918999, 11.0], [118.0495, 15.0], [128.033798, 11.0], [128.106796, 18.0], [130.0858, 20.0], [141.101898, 15.0], [143.117706, 162.0], [153.102203, 11.0], [169.097198, 31.0], [169.133102, 25.0], [172.096802, 32.0], [185.091995, 13.0], [187.107803, 999.0], [197.0923, 12.0], [199.107605, 14.0], [229.1194, 27.0], [231.134506, 134.0], [259.129608, 153.0], [303.155609, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15-Oxo-5Z,8Z,11Z,13E-eicosatetraenoic acid (delta mass: 53.9872 Da; putative annotation: N/A; putative formula: CH-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:06_AA_ester_V70_NMBHA_F2:scan:4050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348781", "EXTRACTSCAN": "27242", "SCANS": "27242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2910000000-ccb5b5e505390df35fc3"}, "peaks": [[53.822498, 51.0], [57.0345, 108.0], [59.013699, 90.0], [59.632702, 50.0], [63.384201, 58.0], [71.441902, 57.0], [72.967499, 52.0], [100.175797, 56.0], [104.915001, 50.0], [108.024803, 55.0], [108.248497, 57.0], [113.097, 999.0], [121.102097, 126.0], [139.112701, 301.0], [143.587494, 52.0], [147.117493, 72.0], [165.128296, 155.0], [195.669601, 51.0], [196.906693, 61.0], [219.139404, 74.0], [266.758514, 54.0], [273.222504, 193.0], [273.448608, 52.0], [296.824799, 67.0], [317.212585, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 440.3677 Da; putative annotation: N/A; putative formula: C16H40N16O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348782", "EXTRACTSCAN": "27243", "SCANS": "27243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r2c-6700009000-d3533ece21b53de91523"}, "peaks": [[56.775002, 50.0], [59.014, 999.0], [59.0158, 58.0], [60.7388, 41.0], [74.632698, 49.0], [80.642998, 44.0], [81.2267, 47.0], [89.024696, 69.0], [96.960403, 94.0], [100.040703, 291.0], [101.024696, 172.0], [112.040497, 78.0], [119.035301, 262.0], [127.002098, 88.0], [132.639297, 46.0], [141.017303, 437.0], [142.020798, 105.0], [142.051407, 47.0], [202.073898, 88.0], [223.021103, 41.0], [253.018295, 46.0], [524.462585, 44.0], [600.429626, 309.0], [610.515686, 73.0], [628.526123, 558.0], [642.541992, 183.0], [660.48468, 216.0], [660.549683, 567.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine 5'-diphosphocholine (delta mass: 46.0134 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348783", "EXTRACTSCAN": "27244", "SCANS": "27244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0002900000-5a8ce1504839755ed1b5"}, "peaks": [[110.039299, 11.0], [122.987099, 19.0], [192.990799, 15.0], [230.002304, 11.0], [272.960907, 18.0], [304.038391, 317.0], [336.06311, 31.0], [384.009186, 42.0], [384.02829, 12.0], [416.017609, 11.0], [416.037689, 38.0], [428.032104, 999.0], [433.846313, 14.0], [473.092285, 63.0], [487.106812, 83.0], [533.09259, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380543-01![(2R,3S,4S,5R,6R)-6-[(5,8-dihydroxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)oxy]-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 508.1203 Da; putative annotation: N/A; putative formula: C20H16N10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1015.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_GA7_01_3022:scan:236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348784", "EXTRACTSCAN": "27245", "SCANS": "27245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0193000000-d1439de5374db80d6b99"}, "peaks": [[125.022797, 26.0], [168.005798, 21.0], [169.013, 144.0], [175.039505, 48.0], [211.0242, 274.0], [241.035004, 21.0], [271.045685, 999.0], [272.048309, 48.0], [331.066711, 492.0], [332.069611, 25.0], [507.113708, 133.0], [508.119507, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 187.9908 Da; putative annotation: N/A; putative formula: C6N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348785", "EXTRACTSCAN": "27246", "SCANS": "27246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3912000000-5ecdf577527446eb79b9"}, "peaks": [[50.357899, 22.0], [52.025101, 21.0], [53.366699, 21.0], [54.4263, 22.0], [54.899799, 29.0], [58.9865, 25.0], [59.0135, 101.0], [66.470001, 27.0], [71.013702, 96.0], [72.993103, 30.0], [75.008499, 125.0], [79.956596, 30.0], [85.029503, 259.0], [87.008797, 37.0], [89.024399, 63.0], [95.013802, 72.0], [99.008598, 105.0], [103.0037, 83.0], [113.024399, 999.0], [117.018997, 49.0], [129.018997, 67.0], [131.034103, 32.0], [151.434402, 32.0], [157.014099, 63.0], [169.066498, 44.0], [175.024506, 188.0], [185.1185, 77.0], [187.134094, 825.0], [193.035706, 139.0], [215.071701, 105.0], [247.357498, 27.0], [273.020508, 57.0], [283.061798, 57.0], [295.028015, 305.0], [363.165985, 572.0], [363.204498, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 235.7492 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.805000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348786", "EXTRACTSCAN": "27247", "SCANS": "27247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9410100000-8b860253c91366a89b0a"}, "peaks": [[59.013802, 279.0], [71.013901, 213.0], [73.029503, 19.0], [83.014, 17.0], [85.029701, 27.0], [87.008904, 39.0], [89.024597, 302.0], [92.881203, 24.0], [92.928101, 999.0], [92.976799, 13.0], [94.876801, 12.0], [94.925201, 445.0], [97.029503, 20.0], [101.024498, 244.0], [102.957001, 103.0], [104.954201, 18.0], [113.024597, 118.0], [119.035103, 102.0], [125.024696, 53.0], [138.921204, 10.0], [142.915405, 22.0], [143.035095, 43.0], [148.949997, 11.0], [149.045807, 11.0], [150.886993, 33.0], [150.947296, 27.0], [152.884094, 94.0], [160.915802, 80.0], [161.045898, 48.0], [162.912598, 18.0], [179.056503, 92.0], [185.045898, 11.0], [210.842697, 187.0], [218.874298, 27.0], [220.871399, 84.0], [221.067307, 25.0], [235.082794, 51.0], [253.093307, 31.0], [263.077393, 18.0], [278.830292, 71.0], [288.859009, 12.0], [415.146393, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 40.0 eV (delta mass: 62.4611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000789:scan:2668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348787", "EXTRACTSCAN": "27248", "SCANS": "27248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5719100000-b7118bd23f90e9743ee7"}, "peaks": [[59.012402, 463.0], [60.015701, 18.0], [61.9869, 43.0], [71.012299, 70.0], [87.007004, 12.0], [89.022797, 172.0], [90.026299, 30.0], [91.027, 44.0], [101.022903, 68.0], [103.0271, 17.0], [113.022697, 49.0], [114.026604, 12.0], [119.033501, 84.0], [120.036903, 17.0], [121.027901, 156.0], [121.037697, 27.0], [123.043701, 130.0], [143.033798, 29.0], [144.037094, 13.0], [161.0448, 42.0], [163.048904, 22.0], [179.055603, 189.0], [180.058594, 69.0], [181.059494, 135.0], [267.232208, 16.0], [279.231995, 127.0], [281.247803, 108.0], [282.252594, 13.0], [299.200287, 27.0], [341.108002, 142.0], [342.111115, 114.0], [343.112701, 999.0], [344.115387, 40.0], [359.259186, 24.0], [403.191711, 32.0], [403.245789, 70.0], [403.287506, 19.0], [403.322113, 74.0], [403.356689, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one (delta mass: 17.1751 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060050:scan:9503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348788", "EXTRACTSCAN": "27249", "SCANS": "27249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-c73ea9eb5a154832f207"}, "peaks": [[184.1194, 14.0], [185.140305, 12.0], [186.074799, 15.0], [213.105194, 33.0], [237.185104, 90.0], [238.317001, 32.0], [252.275803, 25.0], [253.481506, 55.0], [254.211197, 999.0], [255.223999, 130.0], [256.176605, 17.0], [265.063385, 36.0], [279.014191, 53.0], [280.048401, 75.0], [281.194489, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 196.0738 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:2098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348789", "EXTRACTSCAN": "27250", "SCANS": "27250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9416000000-e44e1b097faec1294bc5"}, "peaks": [[59.0126, 483.0], [59.277901, 40.0], [62.897999, 41.0], [69.033203, 104.0], [70.6213, 116.0], [71.012497, 195.0], [73.028099, 60.0], [79.493797, 38.0], [85.028297, 110.0], [86.609001, 44.0], [89.023201, 75.0], [96.779404, 53.0], [97.064201, 42.0], [99.217003, 45.0], [101.0233, 90.0], [107.048698, 63.0], [110.1772, 46.0], [113.0233, 75.0], [119.033699, 57.0], [137.095993, 46.0], [139.110794, 56.0], [153.090805, 138.0], [165.090195, 67.0], [169.085602, 51.0], [195.101898, 89.0], [211.273193, 43.0], [213.076401, 182.0], [255.5401, 40.0], [359.091614, 100.0], [359.134888, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100988 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid (delta mass: 43.0352 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.40.HWS2_neg:scan:2507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348790", "EXTRACTSCAN": "27251", "SCANS": "27251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910000000-4a5bc2a96fa0c23cdb18"}, "peaks": [[116.049896, 999.0], [117.053596, 128.0], [142.065994, 349.0], [159.032898, 81.0], [160.041595, 173.0], [203.084, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine (delta mass: 82.0045 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081048:OMICS_WCT001_WNVE218A_6d_2_Lipid_044_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348791", "EXTRACTSCAN": "27252", "SCANS": "27252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0290000000-d58b2393cd52537e9e45"}, "peaks": [[134.130295, 197.0], [192.005096, 76.0], [216.042099, 999.0], [266.091187, 59.0], [288.033813, 108.0], [321.038788, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 17.7517 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.813000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E3_Bell_pepper:scan:22", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348792", "EXTRACTSCAN": "27253", "SCANS": "27253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7900000000-6806e1773f3613d2f513"}, "peaks": [[55.018299, 18.0], [57.033901, 16.0], [59.0131, 408.0], [69.034103, 11.0], [71.013603, 413.0], [73.029099, 120.0], [78.918602, 49.0], [80.9161, 250.0], [80.9645, 52.0], [83.013397, 38.0], [85.028801, 84.0], [87.008301, 10.0], [89.024101, 304.0], [96.959602, 25.0], [97.029404, 27.0], [101.0243, 374.0], [113.024498, 43.0], [115.0401, 15.0], [119.034798, 39.0], [131.035095, 24.0], [136.983902, 14.0], [152.917404, 181.0], [163.061707, 58.0], [180.813599, 999.0], [180.912796, 36.0], [181.072205, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 446.1912 Da; putative annotation: N/A; putative formula: C30H27N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348793", "EXTRACTSCAN": "27254", "SCANS": "27254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-5901001000-48f98a4bbee6a0eb1041"}, "peaks": [[50.7519, 55.0], [54.063999, 56.0], [54.472, 54.0], [59.012798, 207.0], [71.012703, 347.0], [75.007797, 105.0], [85.028702, 273.0], [89.0233, 113.0], [90.926598, 65.0], [95.012703, 83.0], [99.007797, 86.0], [101.023399, 122.0], [101.285599, 64.0], [101.714401, 76.0], [102.0196, 68.0], [110.853996, 61.0], [113.023399, 999.0], [120.880096, 61.0], [128.034103, 353.0], [131.033707, 126.0], [173.045502, 76.0], [175.024597, 193.0], [191.055603, 97.0], [222.154495, 64.0], [317.088287, 261.0], [335.098297, 82.0], [353.829712, 86.0], [502.875885, 71.0], [561.586792, 65.0], [621.213928, 404.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE 5'-MONOPHOSPHATE (delta mass: 116.012 Da; putative annotation: N/A; putative formula: C5H8O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348794", "EXTRACTSCAN": "27255", "SCANS": "27255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9201000000-ab4ad432f752c20046f5"}, "peaks": [[56.778099, 26.0], [78.958, 898.0], [84.3274, 33.0], [96.968597, 999.0], [96.974197, 17.0], [134.046494, 324.0], [138.979904, 27.0], [150.979599, 49.0], [170.339706, 34.0], [192.332993, 28.0], [211.000305, 49.0], [250.058502, 56.0], [266.089508, 54.0], [303.155212, 157.0], [346.055695, 116.0], [364.091614, 50.0], [462.065399, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 168.951 Da; putative annotation: N/A; putative formula: C3H7NO-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_D:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348795", "EXTRACTSCAN": "27256", "SCANS": "27256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074j-9863000000-f990273de061f34bccdd"}, "peaks": [[54.044899, 26.0], [55.017899, 25.0], [57.033798, 48.0], [59.013401, 333.0], [68.566803, 26.0], [71.013298, 161.0], [75.008102, 124.0], [78.959099, 25.0], [84.696503, 27.0], [85.029297, 587.0], [87.008698, 51.0], [88.040001, 122.0], [89.023903, 38.0], [95.013702, 175.0], [96.959999, 619.0], [96.965897, 54.0], [99.008698, 220.0], [103.003502, 53.0], [113.024597, 999.0], [114.027802, 57.0], [115.003899, 42.0], [123.045303, 202.0], [124.007599, 38.0], [125.300301, 29.0], [135.044907, 47.0], [146.561401, 32.0], [152.011597, 137.0], [157.970901, 36.0], [163.481293, 36.0], [167.034698, 371.0], [167.071396, 75.0], [173.4646, 32.0], [175.024994, 131.0], [177.936203, 128.0], [177.978806, 37.0], [195.269394, 29.0], [197.045807, 58.0], [218.103394, 146.0], [270.0065, 402.0], [271.014099, 234.0], [272.022308, 942.0], [273.025787, 34.0], [276.060211, 74.0], [304.013397, 185.0], [306.990509, 54.0], [307.998993, 627.0], [308.99411, 38.0], [326.069, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 648.3278 Da; putative annotation: N/A; putative formula: C35H56N2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348796", "EXTRACTSCAN": "27257", "SCANS": "27257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg3-9702000410-9a48743aa5a7014b6d88"}, "peaks": [[59.012798, 689.0], [68.796997, 116.0], [71.012703, 492.0], [85.028397, 160.0], [85.050201, 93.0], [89.0233, 530.0], [90.088097, 115.0], [101.023201, 559.0], [113.023399, 370.0], [119.033997, 317.0], [124.026604, 104.0], [143.033493, 131.0], [154.844299, 103.0], [161.045395, 108.0], [167.729294, 99.0], [195.688293, 94.0], [203.007996, 109.0], [217.317703, 104.0], [303.505188, 561.0], [425.274414, 125.0], [645.351196, 156.0], [761.824524, 125.0], [791.407288, 999.0], [827.382385, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 291.0978 Da; putative annotation: N/A; putative formula: C13H17N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:2163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348797", "EXTRACTSCAN": "27258", "SCANS": "27258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4900000000-d0aacb50970a07b6efd1"}, "peaks": [[55.017502, 14.0], [57.0331, 16.0], [59.012402, 113.0], [71.012398, 316.0], [73.028, 95.0], [83.012398, 41.0], [85.028, 155.0], [87.007202, 33.0], [89.023003, 140.0], [91.867104, 11.0], [95.012299, 12.0], [97.027802, 15.0], [99.007401, 37.0], [101.023003, 202.0], [113.023102, 150.0], [119.033798, 45.0], [125.022903, 21.0], [131.033798, 93.0], [143.0336, 57.0], [147.044006, 999.0], [148.047302, 393.0], [159.029099, 15.0], [161.044601, 143.0], [161.058304, 11.0], [179.055298, 47.0], [189.054993, 19.0], [221.065994, 153.0], [323.098999, 61.0], [383.119598, 75.0], [455.354614, 13.0], [485.151001, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 168.0435 Da; putative annotation: N/A; putative formula: C9H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_14b_NEG:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348798", "EXTRACTSCAN": "27259", "SCANS": "27259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9610000000-5b3a41a9261f2d892ae0"}, "peaks": [[57.033501, 20.0], [59.012798, 999.0], [71.012802, 22.0], [72.992203, 10.0], [79.956398, 25.0], [80.964203, 34.0], [87.007797, 23.0], [116.024498, 50.0], [153.054703, 27.0], [158.0224, 15.0], [159.030396, 603.0], [159.041397, 12.0], [162.054993, 30.0], [163.059296, 30.0], [164.061005, 22.0], [185.046005, 51.0], [199.061493, 27.0], [211.061203, 14.0], [213.041306, 35.0], [220.805496, 12.0], [227.057007, 41.0], [239.057007, 35.0], [257.068512, 63.0], [275.078613, 37.0], [317.073486, 32.0], [317.114899, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 224.8039 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000800:scan:2516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348799", "EXTRACTSCAN": "27260", "SCANS": "27260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-9646200000-38a8671e782d1948c7a4"}, "peaks": [[59.012501, 999.0], [60.0158, 24.0], [61.987, 122.0], [65.9478, 58.0], [65.949799, 25.0], [71.012497, 59.0], [86.0233, 48.0], [89.022903, 126.0], [90.026497, 25.0], [91.027199, 37.0], [101.0233, 43.0], [103.027298, 13.0], [113.022903, 13.0], [119.033699, 70.0], [121.028099, 378.0], [121.037498, 11.0], [122.031303, 23.0], [123.0439, 253.0], [131.0336, 11.0], [143.033295, 28.0], [161.044006, 12.0], [162.048004, 12.0], [179.054794, 131.0], [180.058594, 42.0], [181.059692, 105.0], [255.232101, 29.0], [267.232605, 39.0], [279.232605, 242.0], [280.237488, 23.0], [281.232513, 14.0], [281.248291, 249.0], [282.24231, 114.0], [283.263489, 68.0], [299.201202, 64.0], [312.254089, 47.0], [321.211487, 43.0], [327.2323, 22.0], [341.109009, 69.0], [342.112, 90.0], [343.113312, 572.0], [344.116302, 126.0], [357.189209, 33.0], [359.26001, 27.0], [368.318115, 11.0], [403.249603, 105.0], [403.265015, 53.0], [403.32489, 43.0], [403.357788, 126.0], [404.149811, 23.0], [404.25, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Nitroso-6-quinolinol (delta mass: 90.0138 Da; putative annotation: N/A; putative formula: C3H6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:3620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348800", "EXTRACTSCAN": "27261", "SCANS": "27261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3390000000-a54582060ef211cc93e8"}, "peaks": [[50.003201, 25.0], [53.6632, 13.0], [58.637402, 13.0], [61.993999, 15.0], [65.981796, 14.0], [70.061996, 14.0], [83.991203, 178.0], [91.920998, 16.0], [92.928802, 29.0], [96.960297, 71.0], [99.9254, 19.0], [99.986504, 44.0], [100.925697, 20.0], [108.751801, 16.0], [111.835197, 14.0], [120.254799, 14.0], [126.904701, 20.0], [128.371506, 16.0], [132.279297, 14.0], [134.894806, 41.0], [136.891296, 20.0], [139.553299, 16.0], [148.918793, 16.0], [160.8423, 20.0], [166.027298, 23.0], [173.035202, 126.0], [181.825897, 14.0], [183.045303, 39.0], [201.785797, 15.0], [205.062195, 999.0], [212.421799, 43.0], [262.571808, 20.0], [263.049805, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 141.1404 Da; putative annotation: N/A; putative formula: C6H15N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_OHSU081_L_148_NEG_19Mar17_Lola-WCSH7906:scan:4055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348801", "EXTRACTSCAN": "27262", "SCANS": "27262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016u-0290000000-2ae028d698a235645f1e"}, "peaks": [[93.2435, 56.0], [105.031601, 46.0], [109.1492, 42.0], [113.155296, 100.0], [117.164001, 44.0], [125.125, 78.0], [126.940399, 47.0], [129.127701, 136.0], [143.148895, 49.0], [146.9664, 42.0], [154.154099, 27.0], [170.030502, 152.0], [175.403, 31.0], [179.148697, 30.0], [185.108994, 28.0], [191.063004, 31.0], [197.001205, 106.0], [203.085602, 19.0], [207.401093, 38.0], [209.365097, 19.0], [211.4095, 46.0], [212.122192, 22.0], [220.102707, 59.0], [223.3927, 34.0], [227.162903, 45.0], [228.920807, 635.0], [233.048203, 18.0], [239.146805, 119.0], [242.908005, 106.0], [249.142105, 164.0], [251.099899, 325.0], [253.344803, 156.0], [265.047089, 59.0], [267.166595, 999.0], [275.287994, 42.0], [276.155914, 45.0], [281.326294, 38.0], [282.610809, 49.0], [283.38501, 64.0], [292.640686, 246.0], [293.258209, 643.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 690.3229 Da; putative annotation: N/A; putative formula: C35H47N8O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.379000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348802", "EXTRACTSCAN": "27263", "SCANS": "27263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9410000060-f0969121a0ad104f55d0"}, "peaks": [[59.013, 545.0], [60.393101, 52.0], [67.611099, 46.0], [71.013298, 319.0], [73.028999, 86.0], [85.028999, 86.0], [87.008301, 69.0], [88.028603, 46.0], [89.024101, 300.0], [91.8927, 66.0], [97.029198, 64.0], [101.024101, 298.0], [113.024399, 154.0], [119.034798, 121.0], [161.044693, 78.0], [179.055298, 108.0], [221.066406, 179.0], [249.550598, 54.0], [708.968506, 64.0], [833.40387, 999.0], [869.365784, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-1-acetic acid, 5-fluoro-2-methyl-3-(2-quinolinylmethyl)- (delta mass: 102.0411 Da; putative annotation: N/A; putative formula: C3H6N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:3_DEG_lignin_met:scan:2970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348803", "EXTRACTSCAN": "27264", "SCANS": "27264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0009600000-c6490f62de11f7cc81dd"}, "peaks": [[58.2701, 18.0], [98.484596, 23.0], [137.932098, 25.0], [220.838593, 74.0], [260.995911, 22.0], [266.094391, 21.0], [306.090515, 29.0], [309.076691, 66.0], [321.113586, 93.0], [338.080994, 33.0], [347.128387, 141.0], [361.108185, 107.0], [365.102112, 141.0], [373.146393, 46.0], [375.123199, 210.0], [388.130615, 69.0], [389.139313, 58.0], [390.147797, 730.0], [403.156006, 126.0], [405.17099, 999.0], [420.120087, 23.0], [434.13681, 26.0], [449.157288, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 24.9686 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:5618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348804", "EXTRACTSCAN": "27265", "SCANS": "27265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-add3df385943038eee51"}, "peaks": [[51.163101, 36.0], [58.192001, 34.0], [63.248299, 33.0], [70.7799, 36.0], [84.217903, 42.0], [84.384598, 35.0], [87.560204, 34.0], [90.272797, 35.0], [96.612801, 34.0], [102.987, 38.0], [109.630096, 37.0], [111.806396, 41.0], [119.050003, 54.0], [120.826302, 39.0], [121.350304, 36.0], [135.044998, 74.0], [138.565704, 38.0], [145.029404, 40.0], [163.039993, 351.0], [164.043701, 41.0], [165.055801, 90.0], [189.019196, 41.0], [191.034897, 999.0], [191.055496, 55.0], [192.038193, 128.0], [192.066696, 46.0], [235.0242, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ROSMARINIC ACID (delta mass: 276.0037 Da; putative annotation: N/A; putative formula: C9H9O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:4088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348805", "EXTRACTSCAN": "27266", "SCANS": "27266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2900000000-a9927ce852478f563cbd"}, "peaks": [[72.991798, 75.0], [78.957802, 45.0], [91.7967, 14.0], [96.9589, 314.0], [96.968201, 85.0], [109.028297, 14.0], [123.044197, 22.0], [133.028503, 57.0], [134.036697, 20.0], [135.044098, 472.0], [137.023102, 11.0], [151.039505, 19.0], [160.016006, 32.0], [161.023499, 999.0], [175.039597, 15.0], [177.018707, 19.0], [178.026703, 21.0], [179.034195, 173.0], [197.044998, 271.0], [295.061096, 39.0], [296.947998, 16.0], [359.077209, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 395.0613 Da; putative annotation: N/A; putative formula: C16H9N7O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:7_1_clavu_M_SAMPLE_OE_5-Media_7_A7_Neg:scan:2103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348806", "EXTRACTSCAN": "27267", "SCANS": "27267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c0c-4941030000-314b587d1bf4b8fd57fa"}, "peaks": [[71.0121, 450.0], [83.012199, 139.0], [85.028, 120.0], [87.007103, 59.0], [89.022697, 657.0], [95.012199, 41.0], [99.007301, 61.0], [101.022797, 415.0], [113.022697, 447.0], [114.054199, 54.0], [119.033699, 155.0], [125.023003, 64.0], [126.233101, 42.0], [140.070206, 551.0], [143.033905, 54.0], [161.044495, 71.0], [162.995499, 63.0], [164.003494, 99.0], [166.990997, 65.0], [171.976196, 297.0], [179.054596, 88.0], [182.013901, 323.0], [184.060593, 83.0], [186.999405, 200.0], [195.975906, 69.0], [197.037994, 112.0], [198.010101, 89.0], [210.999207, 103.0], [213.033401, 231.0], [213.986404, 328.0], [221.955994, 115.0], [229.010498, 437.0], [236.979797, 77.0], [238.996094, 93.0], [249.986694, 67.0], [253.010193, 70.0], [274.065308, 52.0], [286.092987, 102.0], [293.030792, 163.0], [308.053497, 281.0], [309.060913, 69.0], [328.10141, 64.0], [341.106506, 183.0], [346.114288, 94.0], [382.992615, 42.0], [508.091187, 58.0], [508.166809, 999.0], [579.096191, 141.0], [597.544128, 43.0], [672.815125, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 32:1 (delta mass: 689.4971 Da; putative annotation: N/A; putative formula: C36H59N13O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1377.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22PLUS_NEG:scan:5388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348807", "EXTRACTSCAN": "27268", "SCANS": "27268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090001000-923c8747d03d4090d049"}, "peaks": [[78.9589, 22.0], [140.011795, 43.0], [152.996307, 13.0], [196.038605, 20.0], [253.217407, 999.0], [254.2202, 91.0], [255.233093, 311.0], [255.267303, 15.0], [256.234314, 15.0], [452.278198, 26.0], [687.475403, 11.0], [688.492126, 173.0], [689.500305, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 516.3468 Da; putative annotation: N/A; putative formula: C25H44N10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:1279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348808", "EXTRACTSCAN": "27269", "SCANS": "27269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9300005000-80319c0aaeebc92d467f"}, "peaks": [[59.0126, 999.0], [61.9408, 17.0], [71.012604, 174.0], [73.028099, 52.0], [85.028297, 40.0], [89.023102, 130.0], [96.999298, 44.0], [101.023399, 129.0], [112.984497, 23.0], [113.023499, 167.0], [119.033798, 74.0], [131.033295, 17.0], [143.034607, 23.0], [161.044495, 79.0], [179.055405, 52.0], [182.976303, 19.0], [190.640305, 17.0], [218.741196, 20.0], [221.066406, 21.0], [396.720306, 18.0], [589.373718, 128.0], [607.386108, 66.0], [637.263428, 23.0], [649.396729, 709.0], [695.405273, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Ala (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P3G:scan:586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348809", "EXTRACTSCAN": "27270", "SCANS": "27270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9810000000-0a2dada83526594b9552"}, "peaks": [[61.147099, 12.0], [72.044998, 14.0], [74.2873, 11.0], [79.348503, 13.0], [80.540398, 13.0], [87.055801, 49.0], [88.0401, 999.0], [88.044502, 22.0], [98.0606, 40.0], [101.697197, 12.0], [110.4366, 13.0], [112.0401, 100.0], [115.087402, 769.0], [115.091797, 21.0], [129.066498, 15.0], [145.355301, 12.0], [146.7771, 13.0], [151.381393, 11.0], [157.097794, 41.0], [159.077301, 80.0], [173.460602, 41.0], [201.087906, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chlorogenic acid, methyl ester (delta mass: 144.0207 Da; putative annotation: N/A; putative formula: C9H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348810", "EXTRACTSCAN": "27271", "SCANS": "27271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-07e0e30a123afcf8d846"}, "peaks": [[72.991699, 81.0], [109.028198, 12.0], [123.0438, 14.0], [133.028305, 18.0], [134.036102, 35.0], [135.0439, 999.0], [136.047501, 29.0], [151.039001, 14.0], [161.0233, 143.0], [178.026596, 11.0], [179.033905, 84.0], [197.044693, 39.0], [255.1026, 11.0], [313.143494, 31.0], [349.16391, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 85.0886 Da; putative annotation: N/A; putative formula: C5H11N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348811", "EXTRACTSCAN": "27272", "SCANS": "27272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-9600000000-f087899848f34ee1e925"}, "peaks": [[50.959499, 55.0], [52.2346, 51.0], [55.017502, 76.0], [57.0331, 63.0], [59.012501, 999.0], [63.1175, 57.0], [63.3703, 57.0], [65.350304, 52.0], [65.384903, 60.0], [71.012497, 474.0], [73.028, 273.0], [78.957397, 234.0], [80.9636, 281.0], [81.032997, 147.0], [82.028198, 82.0], [82.064598, 146.0], [83.640404, 65.0], [84.0438, 101.0], [84.080498, 155.0], [85.028099, 109.0], [89.023003, 531.0], [91.800697, 147.0], [101.022797, 108.0], [102.138397, 67.0], [104.685303, 57.0], [109.028099, 290.0], [109.051804, 84.0], [134.0961, 112.0], [136.930695, 217.0], [140.106598, 335.0], [152.106506, 452.0], [155.942093, 64.0], [158.921402, 78.0], [174.917297, 182.0], [176.933304, 72.0], [180.921295, 189.0], [181.645493, 88.0], [192.927505, 533.0], [194.117996, 106.0], [220.922897, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 1172.6689 Da; putative annotation: N/A; putative formula: C70H84N12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1351.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:12788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348812", "EXTRACTSCAN": "27273", "SCANS": "27273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9783000000-9157489eaf51b2b48af5"}, "peaks": [[59.013199, 437.0], [60.016602, 19.0], [71.013397, 299.0], [73.028999, 59.0], [73.1427, 16.0], [76.256203, 15.0], [81.201302, 17.0], [83.013496, 36.0], [85.029198, 35.0], [87.008499, 110.0], [89.0242, 529.0], [91.912201, 25.0], [91.915199, 32.0], [97.029297, 96.0], [99.008598, 34.0], [101.0243, 514.0], [102.027603, 18.0], [113.024498, 238.0], [119.035004, 157.0], [125.024399, 149.0], [131.035095, 43.0], [139.039993, 17.0], [141.639694, 18.0], [143.035004, 99.0], [150.070602, 15.0], [153.544205, 16.0], [154.302704, 16.0], [161.045502, 108.0], [170.857803, 17.0], [179.056198, 63.0], [199.061295, 16.0], [210.577301, 17.0], [221.067093, 28.0], [231.187698, 16.0], [235.082306, 227.0], [236.0858, 27.0], [245.067307, 34.0], [253.093307, 33.0], [263.077606, 17.0], [277.217102, 999.0], [278.220612, 158.0], [287.077087, 32.0], [305.088593, 27.0], [397.134796, 487.0], [398.138214, 60.0], [415.145599, 167.0], [416.148285, 19.0], [620.74353, 17.0], [1009.409912, 22.0], [1336.677368, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-O-(3-((6-O-(6-Deoxyhexopyranosyl)hexopyranosyl)oxy)-23-hydroxy-28-oxoolean-12-en-28-yl)hexopyranose (delta mass: 46.0351 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.547000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_GC2_01_8413:scan:395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348813", "EXTRACTSCAN": "27274", "SCANS": "27274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0000900000-7cf1847c1cc359256316"}, "peaks": [[103.040398, 13.0], [143.0345, 27.0], [161.047302, 53.0], [163.061493, 17.0], [205.072601, 11.0], [221.064499, 24.0], [247.078506, 25.0], [367.123688, 44.0], [469.155304, 110.0], [470.1604, 20.0], [471.349213, 999.0], [472.351105, 162.0], [555.370117, 11.0], [779.476501, 14.0], [941.513428, 78.0], [942.521484, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 309.9366 Da; putative annotation: N/A; putative formula: C11H6N2OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:6045", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348814", "EXTRACTSCAN": "27275", "SCANS": "27275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5920000000-8c0cb755eaaebc2c438e"}, "peaks": [[56.355, 32.0], [59.012402, 922.0], [71.012299, 141.0], [72.991501, 40.0], [78.957703, 60.0], [83.012001, 40.0], [85.027702, 81.0], [89.022697, 281.0], [90.003601, 42.0], [96.193901, 33.0], [97.869003, 40.0], [100.038803, 999.0], [101.022697, 561.0], [105.694901, 33.0], [106.804398, 30.0], [112.936096, 258.0], [113.022903, 275.0], [114.933502, 118.0], [119.033302, 410.0], [142.049301, 44.0], [157.012405, 85.0], [160.059402, 119.0], [202.025299, 45.0], [202.985001, 64.0], [217.001999, 35.0], [220.080399, 44.0], [222.630707, 64.0], [234.3069, 32.0], [270.958313, 307.0], [272.954987, 182.0], [308.931213, 66.0], [365.912292, 34.0], [366.158691, 51.0], [366.998688, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 642.4012 Da; putative annotation: N/A; putative formula: C29H50N14OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.457000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:3934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348815", "EXTRACTSCAN": "27276", "SCANS": "27276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-7941000000-f8e14111ed03ddd85a4e"}, "peaks": [[59.012798, 469.0], [59.360001, 61.0], [60.0695, 60.0], [61.987301, 64.0], [62.0271, 59.0], [62.540199, 58.0], [70.712799, 59.0], [70.781303, 79.0], [71.012802, 243.0], [73.028503, 65.0], [78.917999, 68.0], [80.964203, 86.0], [84.439499, 64.0], [84.493301, 54.0], [85.028603, 90.0], [87.007599, 116.0], [89.023399, 273.0], [91.338097, 52.0], [94.760101, 52.0], [101.023201, 173.0], [104.688301, 51.0], [109.601601, 55.0], [113.0233, 186.0], [119.034103, 92.0], [123.080399, 94.0], [125.0233, 121.0], [125.096199, 122.0], [133.096695, 58.0], [141.091293, 999.0], [142.094406, 71.0], [143.034302, 66.0], [179.055405, 59.0], [185.081406, 106.0], [186.113007, 67.0], [187.097, 283.0], [209.704803, 221.0], [221.065903, 60.0], [235.081497, 55.0], [253.093002, 74.0], [255.233093, 597.0], [256.236206, 97.0], [275.623413, 62.0], [311.168396, 213.0], [313.619995, 57.0], [392.436401, 53.0], [397.135101, 145.0], [461.117004, 59.0], [655.388428, 61.0], [694.22522, 63.0], [821.454285, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 622.3729 Da; putative annotation: N/A; putative formula: C35H50N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348816", "EXTRACTSCAN": "27277", "SCANS": "27277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9800000200-382e9408127ffdb3d2dd"}, "peaks": [[71.012299, 804.0], [72.991699, 31.0], [73.028, 216.0], [79.792397, 10.0], [83.012299, 152.0], [84.019997, 13.0], [85.028, 328.0], [87.007301, 39.0], [89.023003, 623.0], [95.012199, 77.0], [97.028, 41.0], [99.007301, 67.0], [101.023003, 999.0], [113.023102, 470.0], [113.030998, 23.0], [115.038902, 19.0], [118.028297, 14.0], [119.0336, 204.0], [125.023399, 22.0], [129.017899, 16.0], [131.0336, 32.0], [143.033707, 78.0], [149.0448, 14.0], [159.028503, 31.0], [161.044296, 166.0], [164.411102, 10.0], [179.055099, 71.0], [575.359985, 42.0], [737.411621, 555.0], [763.656372, 13.0], [775.655884, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 552.1627 Da; putative annotation: N/A; putative formula: C34H34O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48LM_BESC-388-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run237:scan:1826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348817", "EXTRACTSCAN": "27278", "SCANS": "27278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0900600000-35380c73bc0af5e1b12f"}, "peaks": [[108.021698, 132.0], [109.029503, 112.0], [117.034599, 29.0], [119.050301, 66.0], [125.024498, 12.0], [145.029495, 240.0], [152.011505, 496.0], [153.019302, 258.0], [161.024506, 18.0], [163.0401, 79.0], [202.078796, 16.0], [285.040497, 21.0], [297.061615, 17.0], [315.072113, 136.0], [461.108185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 324.2669 Da; putative annotation: N/A; putative formula: C20H36O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_13:scan:2860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348818", "EXTRACTSCAN": "27279", "SCANS": "27279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9401050000-3c225a2e8e4bab548ddd"}, "peaks": [[57.033298, 15.0], [59.009701, 31.0], [59.012402, 521.0], [62.693802, 15.0], [71.012299, 329.0], [73.027901, 67.0], [76.245499, 16.0], [79.020302, 17.0], [81.540199, 18.0], [83.012199, 56.0], [85.028099, 66.0], [87.007401, 24.0], [89.017899, 23.0], [89.023003, 330.0], [95.012497, 33.0], [98.6548, 16.0], [101.023003, 425.0], [113.023102, 144.0], [119.033798, 175.0], [161.044601, 27.0], [174.955597, 21.0], [181.681702, 18.0], [204.723404, 19.0], [284.151611, 21.0], [323.256805, 59.0], [341.269196, 129.0], [485.307312, 24.0], [503.077515, 21.0], [503.322205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 498.1507 Da; putative annotation: N/A; putative formula: C23H26N6O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:4781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348819", "EXTRACTSCAN": "27280", "SCANS": "27280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01wk-7900001000-80f5b010e3b19b54afb7"}, "peaks": [[57.033199, 110.0], [59.012402, 614.0], [71.012497, 313.0], [72.991501, 90.0], [75.007301, 126.0], [77.222801, 73.0], [85.028099, 999.0], [87.0075, 149.0], [89.023102, 126.0], [95.012299, 193.0], [99.007301, 436.0], [103.002098, 134.0], [113.023003, 980.0], [115.001801, 134.0], [117.0177, 195.0], [120.771103, 60.0], [129.0177, 126.0], [134.035995, 922.0], [149.059799, 952.0], [175.024307, 179.0], [181.514496, 66.0], [218.257004, 68.0], [245.805801, 70.0], [258.710693, 69.0], [325.09259, 286.0], [351.136902, 76.0], [490.391113, 68.0], [673.177917, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 90.0316 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:49_MB-5_M_SAMPLE_WT_E1_Neg:scan:2678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348820", "EXTRACTSCAN": "27281", "SCANS": "27281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-fdf174734766f1a8fb2a"}, "peaks": [[72.991402, 20.0], [85.027802, 47.0], [87.007103, 94.0], [89.022697, 13.0], [111.007202, 999.0], [129.018005, 23.0], [154.997299, 24.0], [173.007996, 79.0], [175.074997, 12.0], [191.018799, 22.0], [263.10141, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-6-carboxamide, N-hydroxy-1-[(4-methoxyphenyl)methyl]- (delta mass: 120.0171 Da; putative annotation: N/A; putative formula: C2H4N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P59:scan:9809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348821", "EXTRACTSCAN": "27282", "SCANS": "27282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-5c4068e527d25d3e48ba"}, "peaks": [[101.746696, 86.0], [187.369095, 86.0], [234.049103, 999.0], [235.042007, 810.0], [235.046906, 656.0], [235.046906, 751.0], [235.205307, 95.0], [236.054092, 597.0], [238.423294, 334.0], [277.091492, 195.0], [278.725891, 334.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 567.5232 Da; putative annotation: N/A; putative formula: C36H73NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.548000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E4_Bell_pepper:scan:4009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348822", "EXTRACTSCAN": "27283", "SCANS": "27283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9400000100-01e41e00d6a7c52ef374"}, "peaks": [[55.018002, 22.0], [57.034, 142.0], [58.005402, 11.0], [59.013302, 438.0], [61.987499, 30.0], [69.034103, 27.0], [71.013199, 978.0], [72.992599, 228.0], [73.028801, 46.0], [75.008499, 296.0], [83.013496, 29.0], [85.028999, 933.0], [87.0084, 369.0], [89.024399, 190.0], [95.013603, 63.0], [97.065697, 27.0], [99.0084, 154.0], [100.9608, 63.0], [101.024696, 40.0], [103.003304, 41.0], [111.081703, 23.0], [113.024696, 999.0], [115.003601, 55.0], [117.0196, 54.0], [125.097397, 131.0], [126.101196, 28.0], [129.020004, 25.0], [131.035202, 30.0], [133.014999, 12.0], [157.014008, 22.0], [161.025101, 13.0], [175.024902, 59.0], [187.098007, 55.0], [193.033997, 41.0], [197.191101, 141.0], [225.185501, 45.0], [243.196304, 22.0], [255.234406, 31.0], [256.239105, 12.0], [268.230103, 38.0], [279.268799, 35.0], [283.264313, 27.0], [306.27951, 20.0], [311.297607, 11.0], [322.313385, 33.0], [548.504517, 12.0], [566.519714, 58.0], [696.613098, 12.0], [724.526611, 11.0], [742.540527, 636.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 428.1647 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[2-(4-methoxyphenyl)ethoxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol; putative formula: C20H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348823", "EXTRACTSCAN": "27284", "SCANS": "27284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-9500000000-2458d8996a6f0f7f3de9"}, "peaks": [[51.5746, 21.0], [57.034401, 38.0], [59.013802, 341.0], [61.365601, 22.0], [68.992104, 50.0], [68.995796, 999.0], [71.013901, 209.0], [73.029503, 83.0], [77.243301, 25.0], [83.046997, 29.0], [85.029297, 55.0], [89.024498, 279.0], [99.008797, 86.0], [101.024399, 104.0], [108.922699, 28.0], [109.949799, 32.0], [112.985603, 714.0], [113.024498, 50.0], [116.093002, 27.0], [124.597397, 32.0], [131.035202, 62.0], [149.045593, 124.0], [161.045898, 43.0], [167.036301, 29.0], [191.056107, 44.0], [274.728912, 28.0], [504.605408, 34.0], [531.280823, 68.0], [564.515381, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-D-Glucopyranosyl-p-coumaric acid (delta mass: 162.0523 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:3653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348824", "EXTRACTSCAN": "27285", "SCANS": "27285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0900000000-49448f17eb7bd3a749c2"}, "peaks": [[59.013199, 20.0], [117.034698, 20.0], [119.050201, 999.0], [135.045197, 14.0], [145.029602, 63.0], [161.062393, 10.0], [163.0401, 683.0], [205.049103, 12.0], [325.092712, 142.0], [387.16571, 13.0], [389.176392, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (delta mass: 100.9836 Da; putative annotation: N/A; putative formula: C3H4NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:5936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348825", "EXTRACTSCAN": "27286", "SCANS": "27286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3290000000-29c1f9fff6e3d3494f08"}, "peaks": [[67.334702, 43.0], [68.264801, 35.0], [73.693901, 36.0], [75.541702, 39.0], [75.8116, 35.0], [77.286697, 37.0], [77.449898, 37.0], [79.450897, 35.0], [81.950798, 34.0], [83.988503, 42.0], [86.861504, 38.0], [91.913498, 49.0], [133.294998, 45.0], [138.233597, 40.0], [153.670395, 42.0], [191.035202, 124.0], [193.013794, 50.0], [206.0224, 53.0], [207.8349, 55.0], [235.024506, 96.0], [263.019592, 999.0], [264.023285, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 294.1828 Da; putative annotation: N/A; putative formula: C17H26O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348826", "EXTRACTSCAN": "27287", "SCANS": "27287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-9500200000-d868e6ef2c2a6565eabe"}, "peaks": [[50.313702, 59.0], [50.734299, 59.0], [57.0331, 114.0], [58.164398, 55.0], [59.012402, 588.0], [65.385101, 57.0], [66.906898, 64.0], [71.012497, 452.0], [72.991699, 108.0], [75.007301, 467.0], [85.028, 999.0], [87.007599, 103.0], [89.022903, 217.0], [91.793999, 81.0], [95.012299, 211.0], [99.007301, 296.0], [103.001999, 71.0], [113.023102, 807.0], [113.095901, 104.0], [115.002602, 88.0], [117.017899, 145.0], [123.043297, 79.0], [123.571999, 63.0], [129.017807, 163.0], [139.111694, 237.0], [149.1147, 66.0], [164.046906, 70.0], [165.054993, 145.0], [175.022995, 72.0], [179.070496, 273.0], [215.480103, 68.0], [261.031311, 74.0], [297.373688, 67.0], [343.832397, 67.0], [411.203003, 593.0], [469.152313, 141.0], [469.213287, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 119.9752 Da; putative annotation: N/A; putative formula: H2N4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA1_C18neg:scan:7497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348827", "EXTRACTSCAN": "27288", "SCANS": "27288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p7-7910000000-4e5a948958cb785a3c67"}, "peaks": [[57.033298, 103.0], [59.012501, 446.0], [71.012497, 230.0], [72.991699, 136.0], [73.028099, 49.0], [74.0233, 30.0], [75.007301, 139.0], [79.955902, 122.0], [80.963699, 34.0], [85.028099, 684.0], [86.031502, 30.0], [87.007401, 114.0], [89.023003, 144.0], [95.012497, 200.0], [96.958801, 52.0], [99.007301, 237.0], [101.023003, 43.0], [102.054604, 84.0], [103.002197, 96.0], [113.023102, 654.0], [114.026398, 39.0], [115.002197, 32.0], [117.017799, 107.0], [124.006104, 63.0], [128.033997, 47.0], [129.017899, 64.0], [130.085999, 69.0], [135.044205, 43.0], [141.091003, 999.0], [142.094193, 88.0], [146.960297, 40.0], [161.059692, 38.0], [171.084198, 54.0], [175.023895, 54.0], [178.049698, 64.0], [185.099792, 225.0], [193.034897, 110.0], [195.912598, 34.0], [197.063705, 200.0], [197.908798, 45.0], [215.070999, 262.0], [216.073898, 34.0], [219.102097, 32.0], [227.070908, 30.0], [229.086807, 50.0], [231.066101, 38.0], [248.128998, 69.0], [276.127808, 34.0], [284.097107, 42.0], [295.029114, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 32.0837 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:10860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348828", "EXTRACTSCAN": "27289", "SCANS": "27289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9533000000-755cfae2f5b41a067426"}, "peaks": [[58.1772, 17.0], [59.6339, 15.0], [64.783203, 17.0], [68.638496, 17.0], [73.221497, 19.0], [79.413399, 23.0], [82.8209, 23.0], [83.047096, 29.0], [83.049698, 999.0], [83.052299, 30.0], [83.199997, 17.0], [84.053101, 46.0], [93.034203, 393.0], [94.037498, 32.0], [95.049797, 21.0], [102.948601, 55.0], [121.029503, 46.0], [124.297501, 23.0], [124.444901, 17.0], [145.761795, 17.0], [146.938507, 122.0], [152.485703, 21.0], [158.919601, 18.0], [171.102707, 74.0], [174.955902, 33.0], [189.092102, 416.0], [189.100906, 20.0], [189.269699, 20.0], [190.095703, 79.0], [190.928802, 36.0], [193.916199, 19.0], [205.087006, 39.0], [221.118301, 265.0], [222.121506, 42.0], [233.118698, 37.0], [241.098801, 27.0], [265.18161, 40.0], [273.186707, 35.0], [281.154602, 22.0], [283.1922, 36.0], [284.195892, 28.0], [285.004211, 56.0], [290.244598, 18.0], [291.196808, 22.0], [295.133911, 56.0], [309.209015, 23.0], [327.014801, 202.0], [327.123901, 46.0], [327.160187, 205.0], [327.217896, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 335.1129 Da; putative annotation: N/A; putative formula: C16H13N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP1014_1_Neg_RP:scan:2757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348829", "EXTRACTSCAN": "27290", "SCANS": "27290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9100000000-f9585052dbe533a07b63"}, "peaks": [[50.1311, 74.0], [55.912201, 70.0], [57.034401, 115.0], [59.013802, 999.0], [71.013901, 645.0], [72.993103, 643.0], [85.030098, 302.0], [91.932503, 91.0], [105.265503, 80.0], [113.024498, 115.0], [143.699203, 98.0], [189.429794, 88.0], [193.035599, 138.0], [248.919006, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 100.1003 Da; putative annotation: N/A; putative formula: C5H12N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:2-2:scan:4735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348830", "EXTRACTSCAN": "27291", "SCANS": "27291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9810000000-7eef771122811207de7b"}, "peaks": [[58.005901, 50.0], [59.014, 999.0], [63.771801, 54.0], [71.013901, 669.0], [72.992996, 57.0], [73.029602, 378.0], [80.470299, 47.0], [81.0345, 83.0], [89.024597, 428.0], [97.077202, 51.0], [99.093102, 81.0], [101.024498, 102.0], [109.029503, 229.0], [123.092598, 75.0], [125.108299, 85.0], [141.017395, 87.0], [141.864395, 50.0], [149.108505, 105.0], [153.103607, 89.0], [155.1194, 594.0], [165.103104, 49.0], [167.119095, 830.0], [180.037903, 47.0], [185.129501, 248.0], [209.130096, 197.0], [209.206802, 106.0], [209.226303, 54.0], [263.161285, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CP-114271 (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:6256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348831", "EXTRACTSCAN": "27292", "SCANS": "27292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0913100000-3c52e53658867969219d"}, "peaks": [[51.7145, 19.0], [56.980099, 38.0], [57.198502, 15.0], [79.480103, 16.0], [84.045601, 27.0], [86.241997, 20.0], [151.978806, 999.0], [165.056503, 62.0], [187.038696, 26.0], [191.073196, 30.0], [192.103195, 451.0], [194.907303, 19.0], [206.1185, 32.0], [215.035202, 21.0], [254.567993, 18.0], [272.090088, 144.0], [345.089508, 528.0], [345.13031, 34.0], [403.095001, 146.0], [437.779114, 19.0], [452.228912, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 553.5068 Da; putative annotation: N/A; putative formula: C34H67NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B5_Apple_Apple1:scan:3828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348832", "EXTRACTSCAN": "27293", "SCANS": "27293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01y9-9300000100-26e334dab5a1c85bdb44"}, "peaks": [[55.018299, 27.0], [57.033901, 123.0], [59.0131, 455.0], [61.987801, 53.0], [68.997498, 11.0], [69.033997, 14.0], [71.013496, 897.0], [72.9888, 13.0], [72.9925, 239.0], [73.028999, 34.0], [75.008301, 264.0], [83.013397, 28.0], [85.029503, 915.0], [87.008202, 343.0], [89.024101, 163.0], [95.014198, 68.0], [99.008301, 156.0], [100.960701, 35.0], [101.0242, 39.0], [103.003197, 35.0], [111.081497, 40.0], [113.024399, 999.0], [115.003502, 46.0], [117.019501, 48.0], [125.096901, 61.0], [131.035004, 12.0], [133.014801, 14.0], [157.015594, 12.0], [175.023895, 62.0], [187.097794, 14.0], [193.034607, 45.0], [197.190796, 148.0], [225.185593, 35.0], [243.195999, 29.0], [255.233994, 30.0], [265.2547, 34.0], [268.229889, 34.0], [308.297211, 29.0], [534.485229, 11.0], [552.497681, 42.0], [710.52478, 11.0], [728.537598, 526.0], [728.668274, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 742.524 Da; putative annotation: N/A; putative formula: C42H78O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "921.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F3_Cucumber:scan:3922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348833", "EXTRACTSCAN": "27294", "SCANS": "27294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-4391000000-8e00d6abbee36876ed82"}, "peaks": [[59.010201, 12.0], [59.013302, 312.0], [61.987598, 28.0], [71.013199, 203.0], [73.029297, 48.0], [83.013603, 35.0], [85.029099, 54.0], [87.0084, 36.0], [89.0243, 205.0], [89.042603, 10.0], [91.040199, 10.0], [95.013496, 14.0], [97.029602, 15.0], [99.008499, 16.0], [100.9608, 87.0], [101.024399, 184.0], [111.045197, 30.0], [113.024498, 182.0], [113.031601, 12.0], [119.035103, 95.0], [125.024399, 84.0], [125.097397, 10.0], [131.035294, 13.0], [143.0345, 58.0], [161.046295, 56.0], [179.057907, 45.0], [235.084503, 54.0], [239.202499, 999.0], [241.219604, 17.0], [253.093903, 38.0], [253.220001, 17.0], [255.233902, 888.0], [260.884888, 16.0], [262.881012, 52.0], [269.25061, 11.0], [283.269196, 12.0], [379.127991, 81.0], [397.137512, 266.0], [415.144196, 88.0], [619.326416, 60.0], [637.329285, 14.0], [653.378296, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 130.0628 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348834", "EXTRACTSCAN": "27295", "SCANS": "27295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3509000000-9f6c5c8045c374de1699"}, "peaks": [[50.530499, 19.0], [54.3069, 18.0], [54.862598, 17.0], [61.987099, 28.0], [64.488197, 22.0], [65.918999, 21.0], [68.176498, 34.0], [68.180397, 66.0], [83.271103, 18.0], [85.0644, 90.0], [87.043602, 50.0], [99.043701, 45.0], [99.119797, 20.0], [101.059502, 311.0], [104.410797, 19.0], [106.111, 18.0], [109.804604, 19.0], [129.054504, 181.0], [137.424606, 21.0], [145.0495, 42.0], [158.515594, 22.0], [282.090912, 37.0], [297.114288, 26.0], [326.079193, 62.0], [341.10321, 999.0], [515.155823, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 643.373 Da; putative annotation: N/A; putative formula: C37H57NO4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348835", "EXTRACTSCAN": "27296", "SCANS": "27296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7500210900-b59387552c255ca33ebc"}, "peaks": [[59.012501, 388.0], [71.012497, 180.0], [73.028099, 91.0], [83.012497, 27.0], [85.028198, 100.0], [89.023102, 83.0], [99.007599, 30.0], [101.023201, 235.0], [103.038597, 38.0], [108.471497, 20.0], [113.023003, 100.0], [114.541397, 16.0], [119.0336, 26.0], [130.904999, 16.0], [150.517395, 15.0], [159.028793, 30.0], [161.0439, 120.0], [207.964096, 16.0], [212.827103, 18.0], [218.151001, 18.0], [408.290985, 49.0], [426.301086, 96.0], [468.311005, 110.0], [510.051208, 18.0], [527.799927, 20.0], [552.342224, 23.0], [570.343079, 130.0], [588.353882, 41.0], [630.36377, 49.0], [716.393188, 41.0], [734.41272, 63.0], [776.423218, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-His (delta mass: 257.138 Da; putative annotation: N/A; putative formula: C12H23N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:7889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348836", "EXTRACTSCAN": "27297", "SCANS": "27297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-9710000000-1fb69de7074cb3c7619d"}, "peaks": [[58.029099, 160.0], [58.029301, 253.0], [58.029499, 269.0], [58.029701, 177.0], [58.0299, 87.0], [67.029701, 86.0], [67.0299, 101.0], [73.040001, 88.0], [73.040298, 152.0], [73.040604, 198.0], [73.040901, 155.0], [73.041199, 90.0], [81.0448, 199.0], [81.045197, 504.0], [81.045502, 836.0], [81.045799, 999.0], [81.046204, 725.0], [81.046501, 402.0], [81.046898, 120.0], [93.044899, 172.0], [93.045303, 328.0], [93.0457, 478.0], [93.046097, 429.0], [93.0466, 263.0], [93.046997, 108.0], [110.070702, 143.0], [110.071198, 432.0], [110.0718, 745.0], [110.072304, 975.0], [110.072899, 764.0], [110.073402, 446.0], [110.073997, 147.0], [113.070702, 142.0], [113.071198, 282.0], [113.0718, 427.0], [113.072403, 410.0], [113.072899, 259.0], [113.073502, 118.0], [114.055901, 84.0], [154.061493, 129.0], [154.062393, 158.0], [154.063293, 116.0], [207.123596, 88.0], [207.125, 133.0], [207.126404, 129.0], [207.127808, 82.0], [251.112, 94.0], [251.1138, 152.0], [251.115707, 163.0], [251.117599, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(6-Fluoro-1H-indol-1-yl)propanoic acid (delta mass: 43.9957 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348837", "EXTRACTSCAN": "27298", "SCANS": "27298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0930000000-ee5761053b9b21842e1c"}, "peaks": [[71.013702, 20.0], [115.003601, 97.0], [134.047104, 999.0], [162.078293, 90.0], [188.0578, 45.0], [206.0681, 59.0], [232.047394, 128.0], [250.057999, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 491.3765 Da; putative annotation: N/A; putative formula: C33H49NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348838", "EXTRACTSCAN": "27299", "SCANS": "27299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9620033000-6e31182a9d5c18a3ab5d"}, "peaks": [[59.014, 999.0], [71.014, 423.0], [73.029602, 26.0], [79.957397, 26.0], [83.013802, 40.0], [85.029602, 80.0], [86.113098, 13.0], [87.008797, 14.0], [89.024597, 529.0], [95.014, 23.0], [100.037003, 15.0], [100.040604, 191.0], [100.9338, 20.0], [101.024696, 483.0], [112.040497, 37.0], [113.020401, 18.0], [113.024696, 195.0], [119.035301, 365.0], [131.035095, 30.0], [141.016998, 23.0], [142.050797, 28.0], [143.035202, 32.0], [161.045303, 37.0], [179.056595, 97.0], [202.072403, 35.0], [209.191406, 67.0], [225.222, 14.0], [226.218002, 17.0], [227.165298, 20.0], [227.202698, 76.0], [237.222397, 14.0], [239.884293, 13.0], [252.233902, 327.0], [268.227509, 47.0], [268.265503, 60.0], [282.244507, 22.0], [309.128815, 14.0], [310.275909, 29.0], [348.325287, 30.0], [390.330902, 14.0], [460.453491, 93.0], [476.445587, 48.0], [490.461792, 16.0], [508.474792, 763.0], [562.518677, 48.0], [588.427612, 124.0], [610.541626, 110.0], [664.816223, 14.0], [670.439392, 22.0], [670.522827, 664.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309144 N-Fructosyl pyroglutamate (delta mass: 67.9869 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:1377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348839", "EXTRACTSCAN": "27300", "SCANS": "27300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-2960000000-32e1c94415c339ede212"}, "peaks": [[50.244202, 39.0], [52.9571, 30.0], [56.760899, 28.0], [58.196098, 29.0], [58.3974, 31.0], [60.135502, 36.0], [64.778099, 35.0], [78.431099, 33.0], [88.762398, 32.0], [98.010597, 34.0], [105.302101, 33.0], [123.076103, 38.0], [124.307404, 37.0], [128.035202, 999.0], [150.605392, 40.0], [170.046005, 62.0], [200.056198, 525.0], [201.060104, 77.0], [212.056305, 51.0], [222.0383, 99.0], [252.294098, 40.0], [290.088013, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 266.1436 Da; putative annotation: N/A; putative formula: C15H23O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.367000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3063:scan:654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348840", "EXTRACTSCAN": "27301", "SCANS": "27301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0392100300-af9e86ec15d647e98c74"}, "peaks": [[77.512497, 51.0], [113.094101, 70.0], [165.097107, 69.0], [170.936493, 114.0], [179.072098, 58.0], [181.087997, 95.0], [182.083893, 71.0], [195.067307, 126.0], [209.077896, 999.0], [210.081207, 86.0], [220.151703, 72.0], [257.433502, 32.0], [263.125305, 162.0], [264.128815, 64.0], [290.119507, 79.0], [305.144409, 191.0], [315.11441, 87.0], [332.157013, 57.0], [350.433197, 36.0], [359.188293, 64.0], [427.205414, 50.0], [430.235199, 43.0], [472.708405, 36.0], [475.20459, 86.0], [475.241791, 29.0], [528.262817, 46.0], [529.244873, 39.0], [709.3255, 28.0], [710.355225, 64.0], [711.37262, 482.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 320.1468 Da; putative annotation: N/A; putative formula: C14H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-2-434-4-S_IR02__068:scan:4737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348841", "EXTRACTSCAN": "27302", "SCANS": "27302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4300900000-cf1d35cc3ce957b87fee"}, "peaks": [[59.012402, 39.0], [71.012299, 161.0], [72.9916, 14.0], [73.027802, 15.0], [85.027702, 26.0], [89.017403, 11.0], [89.022797, 189.0], [101.022903, 84.0], [113.022598, 29.0], [119.033203, 18.0], [125.022499, 12.0], [131.0336, 110.0], [149.044296, 66.0], [191.054993, 81.0], [351.096893, 15.0], [469.191101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 553.5056 Da; putative annotation: N/A; putative formula: C38H67NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:6515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348842", "EXTRACTSCAN": "27303", "SCANS": "27303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9520010000-e5e1af51284e48e7a047"}, "peaks": [[57.0345, 48.0], [59.013802, 305.0], [61.499901, 24.0], [71.013802, 700.0], [72.017197, 58.0], [72.993103, 177.0], [75.008797, 182.0], [81.059799, 128.0], [85.029503, 640.0], [86.0327, 57.0], [87.008797, 292.0], [87.409798, 25.0], [89.024399, 195.0], [95.013802, 39.0], [99.008598, 121.0], [101.0243, 30.0], [103.003502, 35.0], [107.589203, 24.0], [112.698097, 24.0], [113.014397, 33.0], [113.024399, 999.0], [114.027702, 154.0], [115.003998, 40.0], [117.019096, 72.0], [131.034607, 40.0], [157.013702, 29.0], [175.024704, 66.0], [193.033905, 31.0], [197.191406, 87.0], [198.192993, 27.0], [225.185593, 24.0], [253.2173, 313.0], [254.220703, 249.0], [265.251892, 28.0], [268.229401, 51.0], [269.230896, 39.0], [281.249298, 106.0], [282.252014, 80.0], [295.285706, 32.0], [308.29541, 27.0], [309.299988, 25.0], [339.918091, 25.0], [505.485107, 24.0], [521.477478, 27.0], [534.487793, 25.0], [535.492981, 89.0], [552.501587, 64.0], [553.50293, 247.0], [669.504822, 26.0], [711.520386, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 154.9752 Da; putative annotation: N/A; putative formula: C2H9NO-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA2_HILICneg:scan:4111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348843", "EXTRACTSCAN": "27304", "SCANS": "27304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07br-8910000000-7e43b175971e52a53d7c"}, "peaks": [[55.017502, 42.0], [57.033199, 134.0], [59.012501, 596.0], [61.987, 235.0], [71.012497, 509.0], [72.991699, 137.0], [73.028, 107.0], [75.007401, 592.0], [85.028099, 999.0], [86.031197, 43.0], [87.007301, 275.0], [89.023003, 168.0], [95.012497, 178.0], [96.958702, 60.0], [99.007401, 279.0], [99.9244, 182.0], [100.932297, 79.0], [103.002296, 85.0], [108.044197, 557.0], [109.047401, 43.0], [113.023102, 902.0], [114.026703, 44.0], [114.932899, 80.0], [115.002296, 95.0], [115.919601, 181.0], [116.9272, 250.0], [117.018097, 153.0], [118.028503, 244.0], [129.018097, 102.0], [148.039398, 55.0], [150.055099, 335.0], [151.0392, 59.0], [153.054703, 50.0], [161.023697, 69.0], [161.060196, 52.0], [163.039307, 63.0], [165.054901, 200.0], [166.050003, 673.0], [167.053299, 57.0], [174.055099, 131.0], [175.025101, 100.0], [214.913895, 45.0], [216.989304, 56.0], [232.9245, 49.0], [240.988907, 55.0], [254.906204, 93.0], [274.881195, 220.0], [275.879913, 47.0], [292.891205, 58.0], [314.874298, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 132.9485 Da; putative annotation: N/A; putative formula: C3H3NO-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:4902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348844", "EXTRACTSCAN": "27305", "SCANS": "27305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-6902000000-e8a044e81048d426bb44"}, "peaks": [[57.033001, 42.0], [59.009201, 18.0], [59.012402, 317.0], [67.017303, 12.0], [68.996597, 16.0], [71.012299, 140.0], [72.9916, 42.0], [73.027901, 21.0], [75.007202, 319.0], [83.011902, 19.0], [85.027901, 416.0], [87.007202, 120.0], [89.022697, 63.0], [92.048798, 82.0], [95.012199, 141.0], [99.007103, 205.0], [103.0019, 64.0], [111.006897, 18.0], [113.022697, 999.0], [115.0019, 49.0], [117.017502, 126.0], [118.027802, 29.0], [124.0056, 467.0], [129.017593, 86.0], [131.035797, 48.0], [132.043701, 392.0], [133.046402, 10.0], [144.043198, 13.0], [157.012604, 44.0], [172.9897, 11.0], [174.054306, 41.0], [175.022903, 173.0], [227.138397, 35.0], [246.074493, 11.0], [290.065887, 28.0], [308.076385, 780.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 541.3254 Da; putative annotation: N/A; putative formula: C28H47NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "720.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G12:scan:1719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348845", "EXTRACTSCAN": "27306", "SCANS": "27306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-8974020000-f71c8036e2a356e46df0"}, "peaks": [[58.685398, 89.0], [59.013199, 257.0], [71.013496, 201.0], [76.601997, 79.0], [85.0289, 81.0], [89.0243, 515.0], [96.055901, 83.0], [101.0243, 318.0], [103.946602, 96.0], [110.5784, 94.0], [113.024498, 241.0], [119.034798, 153.0], [125.097298, 94.0], [140.955307, 96.0], [148.777496, 101.0], [161.046097, 120.0], [175.780807, 90.0], [235.081802, 116.0], [279.232788, 999.0], [282.457611, 86.0], [324.341705, 100.0], [338.484589, 103.0], [397.135712, 464.0], [405.065796, 114.0], [519.624695, 122.0], [529.827209, 102.0], [555.586487, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 646.3205 Da; putative annotation: N/A; putative formula: C34H51N2O6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348846", "EXTRACTSCAN": "27307", "SCANS": "27307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9410000040-3262da3202287f1aad60"}, "peaks": [[51.441101, 19.0], [51.8862, 20.0], [55.018101, 38.0], [57.002602, 18.0], [57.033699, 34.0], [59.0103, 38.0], [59.0131, 610.0], [64.110001, 23.0], [66.780197, 19.0], [71.013199, 471.0], [72.992401, 32.0], [73.0289, 80.0], [83.013298, 46.0], [85.029099, 160.0], [87.008499, 45.0], [89.024002, 321.0], [89.484901, 32.0], [89.489601, 54.0], [95.013702, 52.0], [97.029099, 45.0], [97.542297, 23.0], [101.0242, 386.0], [113.024399, 182.0], [119.034698, 137.0], [125.024498, 44.0], [143.034897, 79.0], [161.045197, 65.0], [179.056, 105.0], [221.066299, 164.0], [244.052094, 32.0], [261.680389, 25.0], [263.076996, 39.0], [481.266998, 49.0], [516.846924, 25.0], [565.716797, 25.0], [643.316711, 81.0], [805.370483, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-OMEGA-METHYLTRYPTAMINE (delta mass: 43.9629 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_100_1_neg:scan:5658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348847", "EXTRACTSCAN": "27308", "SCANS": "27308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0940000000-30a4b128d21637e3bffc"}, "peaks": [[83.119499, 99.0], [87.040901, 13.0], [97.007004, 66.0], [99.063904, 10.0], [111.141098, 25.0], [118.952103, 75.0], [124.128304, 13.0], [127.018898, 53.0], [135.008606, 293.0], [135.886505, 20.0], [143.087494, 20.0], [155.0952, 65.0], [156.986893, 71.0], [159.035995, 34.0], [170.938904, 16.0], [173.032303, 863.0], [174.016998, 59.0], [175.046707, 60.0], [176.403397, 13.0], [188.014297, 10.0], [189.057205, 23.0], [195.138199, 11.0], [198.322403, 50.0], [199.105301, 176.0], [199.852402, 59.0], [201.030594, 33.0], [202.1315, 12.0], [217.045105, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348848", "EXTRACTSCAN": "27309", "SCANS": "27309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9440000000-4453ba2cb469bb98b946"}, "peaks": [[57.033501, 249.0], [59.012798, 999.0], [71.012703, 306.0], [72.992104, 120.0], [73.028397, 297.0], [75.007698, 81.0], [83.049103, 87.0], [85.028297, 97.0], [87.007698, 704.0], [87.044098, 725.0], [89.023598, 46.0], [95.0495, 76.0], [97.028603, 117.0], [97.064903, 169.0], [99.043999, 419.0], [101.023499, 51.0], [109.065102, 76.0], [111.044197, 192.0], [111.0802, 102.0], [113.023399, 43.0], [113.059898, 217.0], [115.039001, 97.0], [123.080399, 89.0], [125.059898, 141.0], [127.038902, 106.0], [127.075699, 65.0], [129.054901, 120.0], [139.075699, 78.0], [143.070496, 122.0], [149.0961, 41.0], [151.075699, 51.0], [153.091293, 43.0], [155.070694, 74.0], [157.0495, 41.0], [167.070694, 39.0], [167.106598, 95.0], [169.086395, 66.0], [173.044907, 78.0], [185.081696, 49.0], [199.061401, 81.0], [199.0979, 52.0], [201.076599, 50.0], [211.097504, 86.0], [213.077194, 68.0], [215.091995, 170.0], [223.448502, 42.0], [229.107895, 306.0], [255.087494, 110.0], [273.098206, 501.0], [273.134796, 699.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 38.0026 Da; putative annotation: N/A; putative formula: H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:1555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348849", "EXTRACTSCAN": "27310", "SCANS": "27310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2490000000-a1f59cc57c7c0991fe1a"}, "peaks": [[73.034302, 52.0], [76.657501, 77.0], [89.926399, 50.0], [96.956596, 184.0], [123.197701, 52.0], [125.692497, 55.0], [129.518097, 63.0], [131.3423, 77.0], [133.110001, 48.0], [138.159698, 52.0], [141.291595, 57.0], [164.071594, 92.0], [172.377502, 57.0], [183.993896, 70.0], [194.090897, 55.0], [195.113602, 66.0], [207.136795, 999.0], [207.372101, 44.0], [208.132004, 107.0], [231.0793, 55.0], [236.600601, 74.0], [239.132904, 59.0], [248.2565, 66.0], [251.126694, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 92.1049 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pools_4_01_14329:scan:854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348850", "EXTRACTSCAN": "27311", "SCANS": "27311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0790000000-f814ad0dc0eca27e0c02"}, "peaks": [[77.969299, 45.0], [82.960701, 50.0], [94.936401, 39.0], [109.102402, 54.0], [115.024803, 40.0], [115.075302, 35.0], [121.424896, 17.0], [141.092194, 47.0], [141.892502, 41.0], [142.069901, 33.0], [142.405807, 19.0], [142.422394, 21.0], [144.923706, 29.0], [146.036301, 62.0], [146.908798, 44.0], [148.041504, 35.0], [155.8741, 46.0], [158.127594, 50.0], [164.301498, 18.0], [166.169495, 66.0], [167.048798, 46.0], [181.025803, 38.0], [181.125595, 62.0], [185.081299, 116.0], [186.066406, 65.0], [186.085495, 79.0], [186.928894, 291.0], [194.044998, 37.0], [195.065094, 45.0], [196.011307, 60.0], [208.1008, 34.0], [208.167206, 56.0], [208.423004, 20.0], [209.006393, 15.0], [209.130707, 42.0], [209.154404, 999.0], [209.497299, 16.0], [209.595093, 29.0], [209.625198, 18.0], [210.157394, 209.0], [210.238007, 19.0], [210.332794, 18.0], [210.4021, 16.0], [210.694702, 28.0], [220.8582, 38.0], [229.033401, 45.0], [237.048599, 32.0], [253.0103, 21.0], [253.068207, 37.0], [253.1436, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 350.2464 Da; putative annotation: N/A; putative formula: C22H38O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.355000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348851", "EXTRACTSCAN": "27312", "SCANS": "27312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9272000000-aecfc6bb8bec242cd4df"}, "peaks": [[57.033401, 16.0], [59.012798, 973.0], [60.016201, 28.0], [68.9944, 16.0], [71.012802, 81.0], [72.991898, 32.0], [73.028397, 33.0], [75.007599, 22.0], [81.033401, 23.0], [83.012703, 26.0], [83.049103, 26.0], [85.028297, 45.0], [87.007797, 106.0], [89.023201, 41.0], [93.033699, 20.0], [97.028198, 21.0], [99.007599, 28.0], [99.044098, 22.0], [101.023399, 111.0], [109.028297, 19.0], [112.984497, 38.0], [113.023399, 46.0], [119.034103, 27.0], [121.028297, 52.0], [123.043297, 17.0], [125.023399, 53.0], [141.018204, 21.0], [143.034103, 47.0], [149.023193, 24.0], [165.018295, 62.0], [224.382797, 21.0], [279.23291, 999.0], [280.236786, 259.0], [281.238586, 32.0], [299.165497, 29.0], [301.181396, 18.0], [305.087708, 111.0], [306.092499, 24.0], [313.181305, 26.0], [315.196686, 19.0], [323.098511, 188.0], [324.103485, 24.0], [325.183899, 33.0], [331.193695, 18.0], [467.314392, 23.0], [468.321289, 17.0], [485.36319, 39.0], [533.31488, 20.0], [647.36908, 24.0], [691.353088, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 460.2667 Da; putative annotation: N/A; putative formula: C21H28N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:5156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348852", "EXTRACTSCAN": "27313", "SCANS": "27313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3491000000-6882cd1710c10869b28f"}, "peaks": [[59.013802, 122.0], [71.013802, 174.0], [73.029701, 50.0], [81.034798, 11.0], [83.013901, 26.0], [85.029503, 46.0], [87.008797, 18.0], [89.024399, 98.0], [89.0308, 11.0], [97.029602, 21.0], [101.0158, 10.0], [101.024399, 220.0], [113.024498, 109.0], [119.035103, 52.0], [125.024498, 61.0], [133.050598, 61.0], [143.035095, 42.0], [157.051804, 10.0], [161.045593, 120.0], [179.055893, 20.0], [203.056107, 12.0], [213.186096, 999.0], [221.0672, 16.0], [235.053604, 12.0], [235.082306, 179.0], [245.066406, 33.0], [253.092896, 113.0], [263.077393, 18.0], [287.095093, 11.0], [305.086487, 11.0], [397.135101, 296.0], [415.145813, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 138.0318 Da; putative annotation: N/A; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:SoilF3C_neg:scan:2586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348853", "EXTRACTSCAN": "27314", "SCANS": "27314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xu-1943000000-fe452c83091ec5e3d80b"}, "peaks": [[59.012798, 40.0], [93.0336, 324.0], [94.037003, 24.0], [112.984901, 27.0], [117.033699, 25.0], [119.049301, 999.0], [120.052597, 89.0], [121.028702, 35.0], [125.0961, 26.0], [131.049393, 33.0], [145.028702, 121.0], [157.086594, 40.0], [162.031097, 26.0], [162.068207, 35.0], [163.039398, 948.0], [164.042999, 108.0], [177.018402, 27.0], [177.091705, 76.0], [187.096695, 61.0], [188.046997, 30.0], [201.112793, 36.0], [203.071106, 132.0], [216.9888, 87.0], [218.952194, 50.0], [221.060806, 24.0], [236.9953, 56.0], [241.158798, 33.0], [247.0616, 26.0], [254.985794, 73.0], [255.175995, 53.0], [271.169189, 24.0], [273.149811, 49.0], [279.196411, 40.0], [281.155701, 37.0], [282.089386, 27.0], [285.149109, 37.0], [297.039886, 26.0], [297.113312, 37.0], [297.149597, 92.0], [298.120605, 82.0], [299.128296, 63.0], [299.165588, 166.0], [300.168488, 36.0], [313.14389, 25.0], [323.186096, 41.0], [326.114594, 84.0], [341.101715, 89.0], [341.140106, 682.0], [341.190613, 57.0], [341.238708, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE20 (delta mass: 42.0097 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_04-03:scan:140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348854", "EXTRACTSCAN": "27315", "SCANS": "27315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9600000000-c6d38d7a1ab6a46d04d4"}, "peaks": [[59.0131, 58.0], [71.013199, 84.0], [72.992401, 45.0], [73.0289, 41.0], [75.008202, 42.0], [78.958504, 197.0], [80.9646, 40.0], [85.028999, 64.0], [87.008301, 705.0], [88.040001, 34.0], [89.024002, 87.0], [94.029404, 90.0], [96.9599, 46.0], [96.969299, 999.0], [98.060799, 101.0], [99.008797, 33.0], [100.0401, 38.0], [101.024101, 50.0], [104.035202, 32.0], [110.985199, 57.0], [111.0084, 41.0], [113.024101, 84.0], [115.003601, 107.0], [116.071503, 37.0], [117.019302, 137.0], [124.040298, 39.0], [128.035294, 89.0], [131.035004, 35.0], [132.030106, 77.0], [133.014099, 92.0], [133.050598, 63.0], [135.031006, 39.0], [143.035004, 41.0], [147.0298, 54.0], [151.026199, 171.0], [154.050995, 33.0], [157.014496, 78.0], [159.029907, 47.0], [161.045593, 63.0], [170.045898, 140.0], [175.024994, 61.0], [180.066803, 49.0], [182.046097, 32.0], [187.108795, 32.0], [200.056595, 47.0], [202.072296, 38.0], [210.088699, 40.0], [252.052002, 46.0], [267.074402, 59.0], [305.088409, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homogentisic acid (delta mass: 27.0465 Da; putative annotation: N/A; putative formula: C2H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:3713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348855", "EXTRACTSCAN": "27316", "SCANS": "27316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0900000000-42416eb77ce83a607028"}, "peaks": [[80.049202, 16.0], [90.028801, 12.0], [90.033401, 73.0], [92.012802, 184.0], [93.033096, 17.0], [93.854301, 13.0], [95.0121, 14.0], [95.048798, 15.0], [99.007401, 46.0], [100.180801, 15.0], [106.064102, 20.0], [107.048897, 16.0], [108.043999, 108.0], [109.015701, 166.0], [118.028099, 31.0], [122.035896, 106.0], [122.0597, 42.0], [123.0439, 999.0], [124.039101, 863.0], [127.002502, 67.0], [134.023499, 342.0], [135.007507, 51.0], [135.043701, 70.0], [137.023102, 23.0], [150.018799, 39.0], [150.054306, 36.0], [152.034897, 23.0], [152.069595, 21.0], [158.845703, 398.0], [162.018204, 66.0], [166.050507, 16.0], [167.033905, 74.0], [193.815002, 147.0], [194.044098, 184.0], [194.081604, 835.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-GALACTOSE 1-PHOSPHATE (delta mass: 40.0761 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_A_Sept_m4:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348856", "EXTRACTSCAN": "27317", "SCANS": "27317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g2a-9810000000-7db872d55f58666a36c4"}, "peaks": [[57.970699, 27.0], [59.008701, 198.0], [71.0084, 129.0], [72.003502, 33.0], [72.988098, 42.0], [73.024498, 67.0], [74.019897, 41.0], [75.004097, 29.0], [78.954803, 999.0], [79.953003, 88.0], [80.961502, 79.0], [85.026398, 45.0], [87.005898, 37.0], [88.037498, 62.0], [89.021599, 426.0], [92.926598, 55.0], [94.923401, 32.0], [96.0186, 27.0], [96.959396, 96.0], [96.968697, 658.0], [97.028397, 22.0], [101.023499, 174.0], [102.055, 32.0], [108.019501, 58.0], [113.0233, 39.0], [115.002701, 45.0], [118.050003, 78.0], [119.034203, 138.0], [124.0065, 525.0], [124.014503, 93.0], [125.024002, 70.0], [126.002502, 27.0], [128.0345, 52.0], [130.086395, 165.0], [131.033707, 30.0], [133.013397, 65.0], [135.029999, 89.0], [138.969803, 35.0], [146.045197, 72.0], [146.982407, 23.0], [151.025299, 369.0], [167.020401, 709.0], [168.026505, 53.0], [175.0242, 27.0], [180.065994, 28.0], [199.000198, 38.0], [241.011902, 50.0], [298.067902, 61.0], [299.063507, 266.0], [299.260315, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 146.167 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RM_SKWA-24-3-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run951:scan:1815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348857", "EXTRACTSCAN": "27318", "SCANS": "27318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-0900400000-cd1490da920960313cf6"}, "peaks": [[71.013802, 13.0], [93.034599, 90.0], [101.024498, 12.0], [108.021797, 236.0], [109.029602, 404.0], [117.034698, 83.0], [119.050301, 67.0], [121.029602, 179.0], [123.045303, 42.0], [133.029602, 32.0], [135.045303, 28.0], [137.024506, 255.0], [145.029602, 352.0], [152.011597, 404.0], [153.019394, 387.0], [161.024506, 109.0], [163.0401, 35.0], [173.500702, 10.0], [179.035095, 13.0], [202.078796, 77.0], [255.030106, 29.0], [283.024811, 23.0], [307.082092, 11.0], [315.072205, 178.0], [323.077393, 69.0], [415.233612, 75.0], [461.108612, 999.0], [461.137512, 33.0], [461.239105, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 480.1024 Da; putative annotation: N/A; putative formula: C12H26N4O12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348858", "EXTRACTSCAN": "27319", "SCANS": "27319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bu-9813000000-1454f17570353707f00b"}, "peaks": [[58.0047, 86.0], [59.012402, 860.0], [69.033401, 69.0], [71.012398, 999.0], [71.0159, 79.0], [73.028099, 156.0], [75.007301, 57.0], [80.054497, 48.0], [81.033096, 95.0], [83.632797, 50.0], [84.020401, 97.0], [85.028099, 227.0], [89.023003, 973.0], [95.012703, 59.0], [97.028198, 148.0], [99.007401, 230.0], [101.023201, 259.0], [111.816002, 50.0], [112.984596, 76.0], [113.023201, 365.0], [115.038399, 89.0], [125.023201, 899.0], [126.031197, 73.0], [129.910294, 52.0], [131.033905, 56.0], [141.015793, 860.0], [143.034195, 119.0], [149.044098, 69.0], [153.016006, 513.0], [165.016006, 374.0], [167.031494, 216.0], [213.038101, 223.0], [226.961304, 61.0], [233.066101, 233.0], [233.336594, 52.0], [237.0345, 53.0], [243.7052, 54.0], [255.049301, 85.0], [291.780396, 51.0], [313.073486, 58.0], [315.069611, 243.0], [320.029602, 342.0], [335.053589, 681.0], [338.042786, 78.0], [352.018585, 117.0], [430.507904, 56.0], [431.908295, 54.0], [444.59021, 62.0], [553.437683, 54.0], [629.148987, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 706.1292 Da; putative annotation: N/A; putative formula: C26H26N8O14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_6:scan:1145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348859", "EXTRACTSCAN": "27320", "SCANS": "27320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4590300000-edcd39a3bf5ebb97bb1e"}, "peaks": [[50.8251, 13.0], [53.2141, 14.0], [59.012402, 70.0], [60.434898, 14.0], [65.778801, 13.0], [71.012497, 50.0], [75.007401, 26.0], [85.028099, 176.0], [91.864098, 24.0], [95.012398, 74.0], [99.007301, 37.0], [103.002296, 37.0], [105.142403, 17.0], [113.023102, 399.0], [114.537804, 17.0], [115.001801, 17.0], [129.017899, 20.0], [150.974396, 15.0], [175.023499, 116.0], [196.419495, 19.0], [241.519394, 18.0], [253.050598, 999.0], [293.045685, 23.0], [295.059692, 17.0], [297.293915, 16.0], [429.082092, 35.0], [439.422394, 18.0], [451.064697, 321.0], [457.535614, 16.0], [745.305603, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 334.2507 Da; putative annotation: N/A; putative formula: C21H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:6018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348860", "EXTRACTSCAN": "27321", "SCANS": "27321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200070000-35ccdd663c9465b4e1d8"}, "peaks": [[56.5877, 31.0], [57.033298, 57.0], [57.859501, 24.0], [59.012501, 53.0], [71.012604, 75.0], [72.991798, 38.0], [75.007301, 439.0], [75.4422, 22.0], [85.028, 358.0], [85.031998, 31.0], [85.387604, 28.0], [95.012703, 41.0], [99.007103, 41.0], [108.726997, 30.0], [113.022903, 191.0], [118.633102, 30.0], [136.906403, 26.0], [240.342804, 28.0], [333.208313, 58.0], [333.243103, 59.0], [509.278015, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 177.0404 Da; putative annotation: N/A; putative formula: C5H3N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:3901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348861", "EXTRACTSCAN": "27322", "SCANS": "27322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p7-9300000000-61d57fab6f0442646141"}, "peaks": [[52.788502, 62.0], [56.375801, 62.0], [57.033199, 66.0], [59.0126, 402.0], [67.452202, 74.0], [69.520897, 68.0], [71.012398, 110.0], [75.007301, 164.0], [78.432899, 66.0], [85.028099, 536.0], [87.007301, 152.0], [89.022903, 89.0], [94.028397, 999.0], [95.012703, 204.0], [99.007401, 306.0], [113.023102, 809.0], [116.6586, 74.0], [117.018204, 128.0], [175.024094, 183.0], [203.160706, 97.0], [270.061798, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 169.9752 Da; putative annotation: N/A; putative formula: C8H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_C18neg:scan:3846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348862", "EXTRACTSCAN": "27323", "SCANS": "27323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tv-7900000000-617fb4a8c275b8506d40"}, "peaks": [[55.017601, 44.0], [57.033298, 148.0], [59.009602, 39.0], [59.012501, 608.0], [71.012497, 450.0], [72.991898, 117.0], [73.028198, 103.0], [75.007401, 364.0], [79.9561, 75.0], [83.012398, 37.0], [85.028198, 999.0], [86.0317, 46.0], [87.007401, 242.0], [89.023003, 165.0], [95.012604, 229.0], [99.007401, 284.0], [103.002502, 74.0], [108.044098, 55.0], [113.023201, 830.0], [115.002602, 76.0], [117.017799, 122.0], [121.028503, 37.0], [129.018295, 75.0], [134.036194, 367.0], [134.045898, 67.0], [135.044495, 168.0], [137.059998, 46.0], [145.060593, 57.0], [149.059998, 346.0], [150.031296, 75.0], [150.054901, 80.0], [161.023605, 161.0], [162.054901, 38.0], [163.0392, 222.0], [165.055405, 88.0], [167.034103, 169.0], [175.024902, 85.0], [178.026505, 444.0], [179.034103, 205.0], [180.065796, 50.0], [181.049805, 37.0], [185.060196, 43.0], [191.034897, 55.0], [193.050003, 656.0], [194.053497, 44.0], [215.001205, 38.0], [229.050095, 51.0], [247.061096, 42.0], [251.055893, 110.0], [253.108398, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 14.0524 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348863", "EXTRACTSCAN": "27324", "SCANS": "27324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3090000000-088bdd76144f4fb272c4"}, "peaks": [[78.959099, 163.0], [80.965302, 11.0], [96.960197, 211.0], [96.969597, 19.0], [138.970795, 12.0], [150.970795, 14.0], [210.992096, 56.0], [243.017899, 999.0], [243.087402, 16.0], [243.216507, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 138.0137 Da; putative annotation: N/A; putative formula: C7H6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg70to1050-CE102040-root-S1_Run795:scan:3386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348864", "EXTRACTSCAN": "27325", "SCANS": "27325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-cfcf4044410fa838302a"}, "peaks": [[58.005299, 13.0], [59.013199, 93.0], [71.013298, 105.0], [89.0242, 267.0], [101.024399, 89.0], [113.024498, 66.0], [119.034897, 102.0], [120.996498, 363.0], [131.035004, 17.0], [137.104507, 999.0], [143.034897, 37.0], [149.045898, 16.0], [161.0457, 39.0], [179.056, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 345.965 Da; putative annotation: N/A; putative formula: C12H12O4P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095466:Urine Global pool neg 50 eV:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348865", "EXTRACTSCAN": "27326", "SCANS": "27326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-968cbfa1e866679af3a7"}, "peaks": [[59.013901, 36.0], [71.014099, 77.0], [75.007896, 45.0], [85.028801, 176.0], [87.008698, 80.0], [95.013802, 65.0], [99.007896, 111.0], [103.004303, 31.0], [107.048897, 68.0], [108.022102, 52.0], [108.056503, 26.0], [113.022598, 108.0], [115.000603, 66.0], [117.0186, 54.0], [119.049698, 241.0], [121.028603, 92.0], [123.0093, 57.0], [123.0457, 41.0], [124.017403, 27.0], [126.881203, 38.0], [127.076401, 54.0], [133.027496, 41.0], [133.067703, 27.0], [134.037292, 385.0], [135.043701, 999.0], [136.050995, 911.0], [137.056793, 76.0], [149.060699, 242.0], [150.062698, 25.0], [151.038803, 62.0], [151.076294, 356.0], [152.080093, 31.0], [158.648895, 34.0], [161.024506, 34.0], [165.016693, 30.0], [166.998901, 32.0], [168.037903, 35.0], [175.026398, 68.0], [176.031906, 45.0], [178.028107, 43.0], [179.028503, 87.0], [180.040604, 35.0], [181.042007, 28.0], [182.024597, 25.0], [183.911499, 25.0], [187.006699, 36.0], [195.065506, 310.0], [226.997498, 27.0], [269.074005, 31.0], [331.775696, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 404.0773 Da; putative annotation: N/A; putative formula: C18H17N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RM_BESC-833-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run965:scan:3476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348866", "EXTRACTSCAN": "27327", "SCANS": "27327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9100040000-735b5e6028a743370b0d"}, "peaks": [[58.005299, 27.0], [59.013199, 163.0], [71.013298, 363.0], [72.992599, 26.0], [73.0289, 121.0], [79.9524, 12.0], [79.956902, 191.0], [80.964699, 18.0], [85.028999, 25.0], [87.008202, 17.0], [89.024101, 455.0], [96.9599, 51.0], [99.008598, 411.0], [101.024399, 107.0], [113.024101, 23.0], [125.024399, 19.0], [131.034805, 47.0], [138.970306, 12.0], [148.052704, 49.0], [149.045303, 61.0], [163.076904, 41.0], [191.056198, 39.0], [243.032501, 57.0], [243.055206, 10.0], [251.0755, 10.0], [553.122925, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 358.0169 Da; putative annotation: N/A; putative formula: C18H16P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_2:scan:2092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348867", "EXTRACTSCAN": "27328", "SCANS": "27328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r7-9344000000-bcca1a4c1e9855dc6399"}, "peaks": [[55.011902, 41.0], [57.194302, 45.0], [67.454803, 501.0], [67.458801, 96.0], [77.282898, 45.0], [78.155098, 47.0], [78.958504, 999.0], [94.5196, 59.0], [95.872498, 45.0], [96.969398, 466.0], [100.121201, 45.0], [134.504807, 46.0], [138.980103, 73.0], [148.206207, 62.0], [150.007996, 43.0], [150.979904, 69.0], [153.294098, 53.0], [155.782303, 46.0], [198.917496, 448.0], [211.001205, 96.0], [216.927902, 46.0], [240.929306, 494.0], [241.011597, 389.0], [276.688202, 54.0], [280.021301, 59.0], [312.949493, 324.0], [323.028198, 425.0], [342.961487, 202.0], [360.969788, 337.0], [424.976013, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 446.2513 Da; putative annotation: N/A; putative formula: C20H26N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:5088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348868", "EXTRACTSCAN": "27329", "SCANS": "27329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3911000000-15b5e3bdd44561649555"}, "peaks": [[50.535702, 11.0], [56.376202, 12.0], [59.013802, 141.0], [63.2743, 11.0], [64.305099, 12.0], [71.013802, 217.0], [73.029503, 58.0], [75.008598, 13.0], [83.014, 31.0], [85.029701, 52.0], [87.008904, 30.0], [88.117996, 11.0], [89.024399, 111.0], [91.0401, 11.0], [95.013603, 12.0], [97.029404, 16.0], [99.008797, 17.0], [101.024399, 253.0], [113.024498, 143.0], [119.035202, 47.0], [125.024902, 51.0], [126.949203, 11.0], [127.363998, 12.0], [131.035797, 10.0], [133.050507, 74.0], [143.021805, 10.0], [143.035294, 40.0], [152.996399, 16.0], [159.0298, 13.0], [161.045303, 117.0], [199.170303, 999.0], [203.055496, 23.0], [213.187698, 18.0], [221.066101, 17.0], [235.082397, 150.0], [245.065704, 40.0], [253.093399, 111.0], [263.078491, 14.0], [397.134308, 260.0], [415.145508, 78.0], [597.27063, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 579.5226 Da; putative annotation: N/A; putative formula: C36H69NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.547000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B5_Apple_Apple1:scan:3863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348869", "EXTRACTSCAN": "27330", "SCANS": "27330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9300000000-a0da5c2623d7dfc26718"}, "peaks": [[55.018299, 28.0], [57.033798, 141.0], [59.0131, 458.0], [61.987801, 45.0], [69.033997, 38.0], [71.013496, 999.0], [72.992302, 241.0], [73.028999, 39.0], [75.008202, 269.0], [83.013397, 29.0], [85.029297, 955.0], [87.008102, 351.0], [89.023903, 198.0], [95.013199, 62.0], [97.065498, 29.0], [99.008102, 158.0], [100.960297, 44.0], [101.024101, 51.0], [103.004204, 41.0], [111.081497, 24.0], [113.0242, 983.0], [115.003304, 49.0], [117.019302, 54.0], [125.096603, 130.0], [126.100998, 15.0], [129.019806, 15.0], [131.035004, 16.0], [133.014801, 15.0], [155.1073, 15.0], [157.015594, 13.0], [161.024796, 15.0], [175.023895, 69.0], [187.097702, 41.0], [193.037094, 31.0], [223.206894, 100.0], [251.2005, 44.0], [255.233505, 64.0], [256.238708, 32.0], [265.2547, 24.0], [283.263611, 11.0], [294.244995, 26.0], [308.297211, 29.0], [560.503784, 12.0], [578.523804, 40.0], [754.543823, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 18.0884 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E4_NEG:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348870", "EXTRACTSCAN": "27331", "SCANS": "27331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9400000000-fdd4384e0f91c3190481"}, "peaks": [[55.017601, 67.0], [57.033199, 45.0], [58.0047, 19.0], [59.012501, 783.0], [69.033401, 29.0], [71.012497, 999.0], [72.991699, 23.0], [73.028099, 144.0], [83.012398, 83.0], [85.028099, 156.0], [87.007301, 16.0], [89.023003, 318.0], [89.028603, 11.0], [97.028397, 29.0], [101.023003, 536.0], [103.038902, 13.0], [113.022797, 60.0], [115.0383, 11.0], [119.033699, 45.0], [131.0336, 26.0], [163.059692, 112.0], [181.070496, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 174.0698 Da; putative annotation: N/A; putative formula: C4H10N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348871", "EXTRACTSCAN": "27332", "SCANS": "27332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8900000000-6cce86b2c9b8474bbc66"}, "peaks": [[57.033699, 357.0], [59.012901, 493.0], [71.012802, 449.0], [72.992203, 706.0], [73.028503, 999.0], [75.007896, 542.0], [81.033401, 184.0], [83.013, 332.0], [83.0494, 206.0], [85.028603, 795.0], [87.007797, 665.0], [87.044197, 336.0], [89.023499, 267.0], [95.0495, 183.0], [97.028397, 480.0], [99.007797, 267.0], [99.044296, 403.0], [101.023598, 440.0], [107.049301, 294.0], [109.028397, 324.0], [111.0438, 373.0], [113.023903, 294.0], [115.039597, 262.0], [116.927803, 312.0], [121.065201, 186.0], [123.043999, 350.0], [125.023697, 413.0], [127.039299, 327.0], [135.044296, 205.0], [137.059906, 371.0], [139.039703, 183.0], [139.076202, 187.0], [141.054794, 277.0], [149.060104, 288.0], [151.038696, 183.0], [151.0755, 308.0], [153.055496, 301.0], [160.841599, 499.0], [161.060501, 241.0], [162.838303, 393.0], [165.055603, 236.0], [175.074997, 195.0], [179.072098, 188.0], [189.091003, 204.0], [191.070404, 188.0], [219.101501, 189.0], [221.080597, 230.0], [225.813004, 313.0], [469.194214, 203.0], [515.188599, 537.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 27.0485 Da; putative annotation: N/A; putative formula: C2H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_Water_NEG_MS2:scan:3224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348872", "EXTRACTSCAN": "27333", "SCANS": "27333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-3190000000-8e65106014bd30fdb10f"}, "peaks": [[51.529598, 46.0], [54.4431, 74.0], [57.858398, 47.0], [60.781898, 44.0], [61.8186, 45.0], [63.388199, 54.0], [65.546303, 49.0], [79.583504, 65.0], [79.957497, 136.0], [84.718498, 56.0], [89.024597, 340.0], [95.867599, 47.0], [99.408997, 52.0], [99.563797, 49.0], [100.7612, 46.0], [104.180901, 55.0], [114.934196, 80.0], [116.311302, 56.0], [116.928596, 134.0], [165.807098, 48.0], [211.021194, 999.0], [217.854202, 166.0], [227.954697, 64.0], [254.9366, 92.0], [255.010803, 851.0], [255.233398, 619.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 428.3677 Da; putative annotation: N/A; putative formula: C28H49N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "648.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:27815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348873", "EXTRACTSCAN": "27334", "SCANS": "27334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-8900020000-edb230c4cdadf82852fb"}, "peaks": [[57.472801, 30.0], [58.0299, 28.0], [59.014, 999.0], [71.013901, 38.0], [89.024696, 53.0], [100.040604, 354.0], [100.044502, 35.0], [101.024696, 202.0], [112.040802, 107.0], [119.0354, 325.0], [123.996399, 27.0], [132.347198, 32.0], [141.017593, 68.0], [142.051498, 56.0], [186.088303, 27.0], [202.072693, 88.0], [346.01239, 28.0], [588.428772, 393.0], [612.521484, 48.0], [648.449524, 43.0], [648.544922, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid CollisionEnergy:205060 (delta mass: 162.0534 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A5_Peach_Peach1:scan:474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348874", "EXTRACTSCAN": "27335", "SCANS": "27335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00o0-0904000000-1fc75cb02bf4ada8e090"}, "peaks": [[59.012798, 10.0], [69.0336, 19.0], [85.028999, 14.0], [97.028702, 27.0], [123.008499, 15.0], [123.0448, 11.0], [124.016296, 106.0], [125.024696, 740.0], [125.032402, 11.0], [130.992706, 11.0], [149.995605, 244.0], [151.004196, 30.0], [167.035904, 39.0], [168.006805, 856.0], [169.014404, 77.0], [313.055511, 78.0], [331.067291, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 107.9714 Da; putative annotation: N/A; putative formula: C2H6O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:6206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348875", "EXTRACTSCAN": "27336", "SCANS": "27336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-8910000000-fa8b8abb0e769662a71b"}, "peaks": [[55.017502, 14.0], [57.0331, 55.0], [59.012299, 346.0], [67.017303, 11.0], [68.996597, 12.0], [71.012299, 111.0], [72.991402, 32.0], [73.027901, 23.0], [75.007202, 223.0], [83.012299, 13.0], [85.027901, 487.0], [87.007202, 101.0], [89.022797, 72.0], [95.012199, 166.0], [99.007103, 222.0], [103.001999, 71.0], [107.0485, 526.0], [111.007103, 18.0], [113.022697, 999.0], [115.0019, 53.0], [117.017502, 133.0], [129.017502, 80.0], [157.011795, 25.0], [175.022797, 165.0], [201.023407, 12.0], [265.070587, 17.0], [283.080109, 295.0], [283.261292, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 69.9878 Da; putative annotation: N/A; putative formula: C3H2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_Fa:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348876", "EXTRACTSCAN": "27337", "SCANS": "27337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0296-0290000000-bea71fd0e98c2720efc1"}, "peaks": [[50.106201, 34.0], [64.969398, 50.0], [78.089203, 37.0], [78.958298, 40.0], [88.208298, 45.0], [108.990601, 57.0], [116.995796, 50.0], [140.684097, 38.0], [141.001694, 87.0], [154.992401, 57.0], [157.058395, 39.0], [164.076004, 81.0], [170.609207, 39.0], [170.986603, 42.0], [178.993195, 285.0], [181.009598, 45.0], [197.003296, 54.0], [197.081604, 42.0], [198.060501, 60.0], [204.992203, 74.0], [216.989502, 625.0], [220.984207, 68.0], [224.996902, 69.0], [225.016403, 86.0], [236.997498, 58.0], [244.983597, 999.0], [264.990204, 900.0], [275.46521, 41.0], [284.096588, 66.0], [284.142609, 70.0], [284.997894, 184.0], [285.208008, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 396.2175 Da; putative annotation: N/A; putative formula: C23H24N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.274000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:1055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348877", "EXTRACTSCAN": "27338", "SCANS": "27338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9500000000-7ddfda7fd0fcef96bf98"}, "peaks": [[50.689201, 30.0], [54.5173, 30.0], [54.534698, 23.0], [59.014099, 999.0], [63.859798, 29.0], [71.014198, 384.0], [73.0298, 136.0], [85.030098, 104.0], [89.024696, 460.0], [95.014503, 37.0], [100.870102, 31.0], [100.934097, 34.0], [101.024803, 309.0], [113.025002, 361.0], [116.929604, 86.0], [119.0354, 187.0], [125.025002, 56.0], [131.035599, 35.0], [143.035202, 49.0], [149.047195, 35.0], [159.570297, 29.0], [161.046402, 70.0], [167.930405, 33.0], [179.056702, 77.0], [241.392899, 37.0], [395.210602, 32.0], [443.126587, 46.0], [489.131897, 45.0], [515.252075, 59.0], [533.267883, 70.0], [575.134277, 53.0], [575.268921, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 119.7715 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.828000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348878", "EXTRACTSCAN": "27339", "SCANS": "27339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2390000000-a7f08b93a9ddce7c7771"}, "peaks": [[59.013802, 85.0], [71.014, 70.0], [85.029602, 13.0], [87.008904, 10.0], [89.024498, 138.0], [94.925102, 26.0], [101.024498, 138.0], [113.024498, 68.0], [119.035004, 51.0], [143.035202, 23.0], [149.0457, 10.0], [161.0457, 97.0], [162.968399, 13.0], [179.056396, 36.0], [217.904495, 20.0], [252.880997, 16.0], [253.093201, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 127.0523 Da; putative annotation: N/A; putative formula: C8H5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:1794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348879", "EXTRACTSCAN": "27340", "SCANS": "27340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-0960000000-f41ac9117d633e797934"}, "peaks": [[82.031799, 48.0], [96.042603, 21.0], [106.042297, 15.0], [107.051201, 66.0], [111.025002, 30.0], [116.051697, 30.0], [117.035698, 46.0], [121.032402, 16.0], [130.059296, 16.0], [132.0439, 12.0], [134.034607, 216.0], [134.042404, 41.0], [135.044693, 999.0], [144.047104, 59.0], [147.030701, 103.0], [147.042999, 51.0], [148.054993, 69.0], [148.0737, 43.0], [149.063095, 39.0], [159.046997, 111.0], [160.041199, 107.0], [160.070206, 36.0], [162.059097, 112.0], [172.048492, 19.0], [172.099396, 74.0], [173.045898, 37.0], [175.042007, 19.0], [175.080093, 79.0], [186.0504, 82.0], [188.070999, 212.0], [190.048996, 88.0], [190.091599, 44.0], [198.062302, 45.0], [200.071701, 412.0], [203.052505, 40.0], [216.065506, 197.0], [218.084595, 706.0], [262.074097, 636.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylcurcumin (delta mass: 124.0329 Da; putative annotation: N/A; putative formula: C10H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Al.pr._2-A,8_01_16833:scan:1249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348880", "EXTRACTSCAN": "27341", "SCANS": "27341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0592000000-2ea4dbf4dafad6e63999"}, "peaks": [[50.3083, 67.0], [58.1842, 76.0], [58.845901, 41.0], [97.439697, 37.0], [112.235397, 74.0], [119.053398, 239.0], [123.0243, 54.0], [142.791901, 50.0], [144.032593, 46.0], [161.424896, 46.0], [165.021194, 174.0], [166.011703, 71.0], [166.086807, 36.0], [175.615601, 37.0], [191.025299, 103.0], [192.023407, 53.0], [193.046494, 56.0], [193.935898, 37.0], [197.141602, 46.0], [198.9254, 37.0], [199.0457, 67.0], [200.022003, 47.0], [207.031494, 57.0], [208.560394, 46.0], [212.472504, 40.0], [215.042099, 53.0], [219.133408, 53.0], [223.133499, 46.0], [241.034393, 74.0], [242.071899, 54.0], [245.916306, 37.0], [249.184006, 51.0], [253.056305, 71.0], [259.179688, 53.0], [261.686493, 58.0], [267.073914, 83.0], [269.054199, 46.0], [283.059296, 111.0], [285.076996, 999.0], [286.0784, 84.0], [287.077087, 73.0], [321.138, 57.0], [324.102295, 47.0], [328.046112, 37.0], [330.881897, 57.0], [335.173798, 37.0], [335.234497, 43.0], [339.129486, 113.0], [359.809113, 51.0], [396.288605, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 621.534 Da; putative annotation: N/A; putative formula: C39H67N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "800.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348881", "EXTRACTSCAN": "27342", "SCANS": "27342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rr9-9500010000-cfdfb10f2de608863bdc"}, "peaks": [[59.012798, 999.0], [59.016102, 48.0], [64.661102, 18.0], [68.994698, 344.0], [71.008301, 26.0], [71.012802, 542.0], [72.992401, 22.0], [73.028297, 42.0], [83.012802, 21.0], [84.007698, 22.0], [85.028397, 78.0], [86.059998, 17.0], [87.007301, 18.0], [89.0233, 678.0], [89.028397, 22.0], [90.026604, 32.0], [95.012802, 22.0], [101.0233, 405.0], [112.984596, 428.0], [113.023499, 218.0], [115.919502, 29.0], [119.033997, 335.0], [125.445099, 18.0], [129.709198, 17.0], [143.033905, 41.0], [143.372696, 17.0], [149.0448, 37.0], [161.044495, 22.0], [179.055405, 61.0], [180.787094, 22.0], [185.283295, 18.0], [204.483994, 22.0], [220.327896, 61.0], [251.237396, 19.0], [253.253799, 106.0], [265.305389, 19.0], [281.248199, 22.0], [292.265198, 26.0], [299.258789, 51.0], [311.962402, 17.0], [320.259094, 24.0], [324.290985, 55.0], [337.334106, 22.0], [447.420288, 19.0], [574.521179, 156.0], [575.524475, 72.0], [576.510376, 24.0], [592.530823, 78.0], [754.588684, 70.0], [755.588074, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phe-Thr (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348882", "EXTRACTSCAN": "27343", "SCANS": "27343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8890000000-738d198233e38747cae0"}, "peaks": [[72.0075, 24.0], [74.0233, 494.0], [80.9636, 16.0], [83.023903, 33.0], [85.039299, 588.0], [88.002403, 28.0], [91.053802, 53.0], [95.0233, 22.0], [101.033798, 12.0], [103.053596, 20.0], [111.0186, 239.0], [111.054802, 25.0], [118.049599, 19.0], [119.048599, 14.0], [135.0439, 26.0], [142.085999, 25.0], [147.043594, 53.0], [160.061996, 11.0], [160.075699, 361.0], [164.070297, 75.0], [173.070206, 15.0], [174.054901, 53.0], [175.039093, 14.0], [175.0867, 55.0], [186.055206, 63.0], [186.076294, 11.0], [186.090805, 47.0], [187.086304, 31.0], [192.065903, 12.0], [203.081696, 102.0], [203.119003, 12.0], [204.066101, 22.0], [221.092499, 999.0], [231.076706, 19.0], [249.087799, 67.0], [265.118713, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 354.0348 Da; putative annotation: N/A; putative formula: C14H6N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:9451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348883", "EXTRACTSCAN": "27344", "SCANS": "27344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q0-9862200000-731dec83ca4122fe3f76"}, "peaks": [[58.202999, 69.0], [58.5233, 73.0], [59.0131, 165.0], [63.058201, 65.0], [63.064098, 72.0], [63.497398, 72.0], [64.438202, 70.0], [68.148598, 67.0], [69.513901, 81.0], [71.013298, 466.0], [71.864502, 71.0], [73.539803, 73.0], [75.093903, 73.0], [83.488197, 67.0], [84.106796, 70.0], [85.029099, 329.0], [88.755402, 80.0], [91.912598, 236.0], [95.013496, 96.0], [103.003502, 145.0], [112.695, 68.0], [113.024399, 999.0], [115.349098, 71.0], [117.2528, 68.0], [129.980392, 79.0], [134.379303, 79.0], [139.039902, 74.0], [142.123001, 67.0], [151.003693, 288.0], [156.652206, 89.0], [169.014496, 105.0], [175.024307, 120.0], [217.946503, 82.0], [243.580505, 84.0], [284.032715, 664.0], [285.040314, 688.0], [295.771606, 92.0], [300.028412, 165.0], [301.036591, 106.0], [307.022095, 245.0], [350.838989, 84.0], [370.145203, 84.0], [404.416687, 77.0], [483.054901, 232.0], [484.056213, 118.0], [484.186615, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 62.0884 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:10525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348884", "EXTRACTSCAN": "27345", "SCANS": "27345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9610000000-def09c7826bd93179800"}, "peaks": [[55.1889, 97.0], [55.966702, 102.0], [57.033901, 519.0], [59.012001, 110.0], [59.013199, 999.0], [61.085602, 100.0], [61.987701, 178.0], [62.002499, 96.0], [63.5303, 127.0], [71.013298, 745.0], [71.308701, 131.0], [71.899002, 129.0], [76.136101, 129.0], [89.024101, 405.0], [91.912804, 139.0], [99.044998, 538.0], [101.0243, 673.0], [109.682602, 119.0], [113.024399, 350.0], [119.035004, 335.0], [122.995399, 113.0], [123.338303, 124.0], [125.2285, 115.0], [136.015594, 127.0], [139.540405, 138.0], [147.901001, 116.0], [150.056, 772.0], [158.357697, 125.0], [201.356995, 138.0], [209.583206, 117.0], [240.284897, 133.0], [261.782288, 133.0], [264.514801, 124.0], [376.668488, 139.0], [405.216492, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 202.0628 Da; putative annotation: N/A; putative formula: C12H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098381_n:scan:919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348885", "EXTRACTSCAN": "27346", "SCANS": "27346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ms-9452100000-84e45a5df1107f7e7c89"}, "peaks": [[55.2672, 147.0], [59.012299, 717.0], [59.987099, 135.0], [71.012398, 881.0], [75.460297, 146.0], [81.202797, 150.0], [81.567802, 157.0], [85.028099, 166.0], [87.007202, 176.0], [89.022903, 722.0], [101.023003, 186.0], [109.764503, 160.0], [110.968697, 178.0], [113.023003, 209.0], [131.235794, 234.0], [157.086395, 214.0], [179.695206, 197.0], [195.065796, 401.0], [260.106293, 291.0], [263.129089, 999.0], [270.567688, 206.0], [275.129791, 475.0], [305.138702, 193.0], [307.120087, 185.0], [337.13089, 221.0], [341.111786, 196.0], [387.33609, 190.0], [417.531097, 206.0], [499.179688, 364.0], [543.166382, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dimethoxyphenol (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_H2:scan:161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348886", "EXTRACTSCAN": "27347", "SCANS": "27347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0900000000-c11df066b26cf4d38762"}, "peaks": [[59.0131, 57.0], [67.018204, 13.0], [71.013199, 11.0], [75.008301, 51.0], [89.023903, 19.0], [96.9692, 22.0], [109.029503, 13.0], [123.044998, 17.0], [124.016701, 10.0], [129.019394, 33.0], [135.0121, 36.0], [137.024399, 96.0], [150.032303, 14.0], [151.0401, 51.0], [151.076202, 15.0], [152.011398, 25.0], [165.019196, 999.0], [165.055893, 23.0], [180.006699, 234.0], [180.042694, 609.0], [195.0298, 107.0], [195.050201, 53.0], [195.065903, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00168846-02!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-hydroxybutanedioic acid (delta mass: 434.0765 Da; putative annotation: N/A; putative formula: C16H18N8OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_BA6_01_3248:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348887", "EXTRACTSCAN": "27348", "SCANS": "27348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gi-0950000000-9c353f53e14931a1ea9e"}, "peaks": [[109.0299, 110.0], [123.043602, 140.0], [135.045593, 331.0], [149.022095, 13.0], [151.0392, 46.0], [163.042297, 38.0], [165.054901, 128.0], [179.0345, 929.0], [180.039307, 35.0], [181.050598, 447.0], [189.019806, 65.0], [191.034698, 257.0], [192.046402, 12.0], [195.029297, 24.0], [209.045303, 43.0], [235.026093, 42.0], [253.035202, 322.0], [254.040298, 17.0], [271.046509, 999.0], [272.047607, 33.0], [272.07251, 16.0], [433.077515, 136.0], [434.083191, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 654.3259 Da; putative annotation: N/A; putative formula: C34H54O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348888", "EXTRACTSCAN": "27349", "SCANS": "27349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-7900000100-760efbc1d5df2c9d7b41"}, "peaks": [[59.012901, 628.0], [71.013, 320.0], [72.992302, 18.0], [73.028603, 246.0], [80.084297, 14.0], [83.013, 82.0], [83.374001, 15.0], [85.028702, 114.0], [87.008003, 18.0], [87.044098, 20.0], [89.023598, 414.0], [95.013, 23.0], [97.028801, 99.0], [101.023598, 999.0], [103.039497, 91.0], [111.007797, 26.0], [113.023598, 306.0], [115.039398, 99.0], [119.034302, 181.0], [125.023499, 37.0], [127.039398, 26.0], [131.034302, 83.0], [141.018997, 17.0], [143.0345, 185.0], [145.049896, 36.0], [161.045105, 149.0], [163.061096, 118.0], [179.056107, 26.0], [186.9487, 17.0], [205.071701, 158.0], [219.8862, 15.0], [247.082504, 71.0], [276.508209, 16.0], [303.503906, 62.0], [475.200714, 17.0], [481.281891, 54.0], [481.367615, 17.0], [555.598816, 18.0], [625.328125, 19.0], [629.357788, 34.0], [643.335388, 150.0], [789.394104, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dihydroxybenzene-1,2-dicarboxylic acid (delta mass: 52.0676 Da; putative annotation: N/A; putative formula: C5H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE75:scan:4935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348889", "EXTRACTSCAN": "27350", "SCANS": "27350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-5900000000-7ee8bd1099c28841d9ba"}, "peaks": [[56.223202, 43.0], [57.002899, 34.0], [63.023701, 146.0], [65.002899, 192.0], [65.0392, 185.0], [67.0187, 125.0], [79.9571, 43.0], [83.166, 36.0], [83.387802, 36.0], [84.9907, 148.0], [85.029404, 151.0], [91.018799, 999.0], [92.585197, 39.0], [93.0345, 66.0], [99.925797, 267.0], [106.005997, 54.0], [107.013603, 101.0], [107.050003, 42.0], [108.021698, 225.0], [109.029404, 662.0], [109.033401, 51.0], [119.013496, 87.0], [119.050003, 98.0], [121.029404, 225.0], [123.008904, 185.0], [123.453499, 36.0], [124.016701, 70.0], [131.050507, 50.0], [133.029602, 72.0], [134.0009, 183.0], [135.008804, 746.0], [135.014008, 68.0], [147.045105, 53.0], [149.995697, 94.0], [153.019104, 89.0], [158.037201, 69.0], [159.045105, 55.0], [161.024597, 84.0], [176.047501, 42.0], [177.990799, 171.0], [178.998505, 107.0], [179.0354, 48.0], [180.426697, 38.0], [181.050797, 57.0], [207.029694, 52.0], [211.384995, 40.0], [211.395493, 76.0], [213.314697, 41.0], [214.982101, 51.0], [227.653397, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 114.9873 Da; putative annotation: N/A; putative formula: C7HNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:5780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348890", "EXTRACTSCAN": "27351", "SCANS": "27351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5900000000-f6f073f8e1e367cacac0"}, "peaks": [[55.017601, 13.0], [57.0331, 42.0], [58.036499, 14.0], [59.012402, 349.0], [60.015701, 52.0], [71.012299, 107.0], [72.015701, 28.0], [72.991501, 30.0], [73.027901, 19.0], [75.007202, 134.0], [76.010498, 22.0], [76.9599, 19.0], [85.027901, 501.0], [86.031197, 202.0], [87.007103, 69.0], [88.010597, 23.0], [89.022797, 54.0], [90.026199, 12.0], [92.982201, 73.0], [95.012199, 159.0], [96.015503, 85.0], [99.007103, 189.0], [100.010399, 78.0], [103.001999, 84.0], [104.005501, 25.0], [112.936401, 465.0], [112.955299, 10.0], [113.000504, 17.0], [113.022697, 999.0], [113.939697, 136.0], [114.026001, 535.0], [114.933296, 385.0], [115.001999, 36.0], [115.026901, 27.0], [116.005402, 16.0], [117.017601, 82.0], [118.020897, 27.0], [126.999702, 15.0], [129.017502, 47.0], [130.020798, 30.0], [157.012894, 19.0], [158.015594, 16.0], [175.022995, 167.0], [176.026398, 135.0], [207.966003, 12.0], [222.025299, 28.0], [289.971588, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100619 Uridine 5'-diphospho-N-acetylgalactosamine|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose (delta mass: 170.1309 Da; putative annotation: N/A; putative formula: C10H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "776.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW13_PLANK_NEG:scan:3192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348891", "EXTRACTSCAN": "27352", "SCANS": "27352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-7879210600-35b52c2446966624f4c3"}, "peaks": [[78.959, 874.0], [86.245102, 47.0], [96.969597, 209.0], [111.020103, 146.0], [125.963799, 25.0], [133.0103, 25.0], [154.185898, 24.0], [158.925293, 766.0], [174.980103, 86.0], [176.935593, 251.0], [187.133896, 65.0], [246.013901, 59.0], [264.027496, 123.0], [272.919098, 32.0], [272.957092, 723.0], [282.039093, 194.0], [305.016998, 113.0], [323.028015, 104.0], [325.981995, 28.0], [343.9935, 164.0], [384.983612, 999.0], [385.046509, 34.0], [402.994385, 211.0], [452.168488, 139.0], [470.180115, 53.0], [532.13208, 151.0], [566.304016, 26.0], [588.064575, 26.0], [612.771423, 29.0], [776.203674, 950.0], [776.355774, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 66.047 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348892", "EXTRACTSCAN": "27353", "SCANS": "27353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9631000000-71c65f623cd9b575059f"}, "peaks": [[57.0336, 209.0], [59.012798, 361.0], [69.0336, 76.0], [71.012901, 172.0], [72.991997, 205.0], [73.028503, 282.0], [75.007599, 105.0], [83.049103, 63.0], [85.028603, 154.0], [87.007698, 999.0], [87.044296, 120.0], [97.064903, 121.0], [98.961403, 86.0], [99.044098, 176.0], [101.023499, 100.0], [109.064598, 120.0], [111.044296, 88.0], [113.023399, 94.0], [113.059898, 144.0], [115.038902, 77.0], [116.971497, 58.0], [125.060303, 104.0], [127.039101, 175.0], [137.060104, 94.0], [143.0345, 109.0], [143.070999, 95.0], [145.049896, 113.0], [153.091904, 93.0], [155.071106, 111.0], [157.0495, 87.0], [161.096497, 56.0], [173.044907, 61.0], [183.065796, 58.0], [185.081497, 112.0], [198.745605, 57.0], [199.061005, 120.0], [199.096695, 77.0], [201.076202, 110.0], [201.113907, 61.0], [215.093506, 93.0], [224.329895, 111.0], [241.107605, 107.0], [243.086197, 78.0], [245.066605, 113.0], [245.102905, 240.0], [259.120209, 84.0], [285.099213, 180.0], [303.0737, 86.0], [303.108795, 434.0], [303.145111, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 359.1655 Da; putative annotation: N/A; putative formula: C20H26NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:3329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348893", "EXTRACTSCAN": "27354", "SCANS": "27354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6900000000-9650bbe56cd3378835ce"}, "peaks": [[54.599098, 66.0], [59.011501, 86.0], [59.013901, 904.0], [60.017101, 132.0], [60.987202, 87.0], [68.995697, 325.0], [71.013802, 358.0], [73.029503, 217.0], [83.421898, 89.0], [85.029602, 187.0], [85.8992, 67.0], [88.485001, 76.0], [89.024597, 200.0], [91.460503, 128.0], [101.024498, 285.0], [102.027397, 79.0], [103.0401, 162.0], [112.985397, 301.0], [114.764702, 78.0], [115.0401, 82.0], [117.547699, 75.0], [119.034897, 154.0], [125.024597, 193.0], [137.5896, 75.0], [142.911499, 91.0], [154.974396, 133.0], [163.061707, 101.0], [167.107895, 999.0], [168.110992, 881.0], [198.812393, 84.0], [274.842407, 92.0], [347.442688, 96.0], [418.273712, 112.0], [427.510101, 115.0], [468.616302, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 390.2975 Da; putative annotation: N/A; putative formula: C25H44O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348894", "EXTRACTSCAN": "27355", "SCANS": "27355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9312020000-2579df34f6083d540f88"}, "peaks": [[52.251999, 49.0], [53.286701, 56.0], [56.589199, 59.0], [57.034599, 72.0], [59.011299, 106.0], [59.013901, 999.0], [71.013901, 656.0], [73.029404, 163.0], [78.710197, 64.0], [83.014, 75.0], [84.646301, 52.0], [85.029503, 165.0], [85.065697, 124.0], [89.024498, 301.0], [91.462402, 388.0], [95.013802, 64.0], [101.024498, 508.0], [113.024597, 352.0], [119.035004, 134.0], [132.359207, 70.0], [137.170303, 70.0], [161.045105, 157.0], [168.765396, 72.0], [189.5522, 75.0], [223.366394, 72.0], [227.165802, 280.0], [229.773697, 74.0], [294.430695, 71.0], [310.472198, 85.0], [313.116394, 89.0], [361.295685, 767.0], [523.348877, 846.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060\"\" (delta mass: 282.0737 Da; putative annotation: N/A; putative formula: C13H14O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:2814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348895", "EXTRACTSCAN": "27356", "SCANS": "27356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-5900400000-b59b1f13982743560c5c"}, "peaks": [[50.928699, 36.0], [50.931301, 41.0], [57.033901, 123.0], [59.0131, 109.0], [65.895401, 43.0], [67.454498, 38.0], [68.776802, 42.0], [69.997803, 49.0], [71.013199, 82.0], [75.428101, 44.0], [78.958504, 82.0], [85.029198, 57.0], [87.3022, 44.0], [93.0345, 200.0], [93.112396, 43.0], [94.667099, 47.0], [95.013603, 78.0], [99.007698, 43.0], [99.045097, 134.0], [101.024101, 83.0], [104.761101, 44.0], [108.021599, 720.0], [109.029701, 221.0], [123.008499, 62.0], [127.1502, 45.0], [129.041901, 45.0], [137.024506, 221.0], [152.011505, 565.0], [152.995697, 85.0], [153.019302, 131.0], [163.036194, 45.0], [231.658005, 46.0], [281.067291, 52.0], [423.7854, 57.0], [435.091705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 228.1905 Da; putative annotation: N/A; putative formula: C14H28S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:3339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348896", "EXTRACTSCAN": "27357", "SCANS": "27357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5902060000-6ae6769fb6ef323325c0"}, "peaks": [[59.012402, 278.0], [63.478401, 25.0], [63.4813, 25.0], [67.2117, 22.0], [71.012398, 134.0], [78.957703, 27.0], [80.963799, 130.0], [86.325203, 21.0], [89.022903, 179.0], [92.661102, 75.0], [92.971298, 22.0], [101.023201, 254.0], [110.974403, 88.0], [113.0233, 122.0], [119.033997, 118.0], [142.154007, 29.0], [151.039597, 38.0], [161.044403, 45.0], [161.684601, 21.0], [165.055206, 183.0], [181.698303, 21.0], [195.066101, 530.0], [223.100998, 31.0], [225.649002, 24.0], [253.603897, 22.0], [327.217712, 106.0], [343.119598, 199.0], [349.241089, 26.0], [357.13501, 49.0], [391.24881, 26.0], [409.261292, 36.0], [511.287689, 38.0], [512.539978, 24.0], [537.261475, 23.0], [571.315125, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 1164.6514 Da; putative annotation: N/A; putative formula: C53H84N18O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1343.710000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348897", "EXTRACTSCAN": "27358", "SCANS": "27358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9410005000-b032b9d4224da7f630a3"}, "peaks": [[55.441502, 39.0], [59.0131, 599.0], [70.645798, 47.0], [71.013, 293.0], [73.0289, 85.0], [74.597603, 56.0], [77.557999, 51.0], [79.178398, 46.0], [85.029198, 113.0], [89.0242, 364.0], [101.024399, 298.0], [113.024498, 140.0], [119.035004, 171.0], [152.214005, 53.0], [152.918106, 57.0], [161.045303, 72.0], [179.056, 101.0], [207.697601, 58.0], [221.067398, 78.0], [319.113007, 59.0], [385.441101, 62.0], [412.503387, 55.0], [671.35083, 999.0], [1223.586792, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 672.3195 Da; putative annotation: N/A; putative formula: C34H48N4O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348898", "EXTRACTSCAN": "27359", "SCANS": "27359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9410000040-0826f45f5482d6e8186b"}, "peaks": [[54.0611, 66.0], [59.012901, 727.0], [59.984402, 84.0], [61.416199, 67.0], [65.237297, 71.0], [71.013, 366.0], [73.0289, 96.0], [85.0289, 138.0], [89.024101, 307.0], [101.0243, 393.0], [113.024597, 187.0], [117.777901, 69.0], [119.034698, 110.0], [155.941803, 77.0], [161.047104, 84.0], [171.355301, 69.0], [221.066498, 168.0], [227.498703, 86.0], [260.420807, 78.0], [452.499512, 99.0], [643.322083, 112.0], [805.371216, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 700.3512 Da; putative annotation: N/A; putative formula: C44H48N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "879.407000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348899", "EXTRACTSCAN": "27360", "SCANS": "27360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ar-9400000030-dd796f2420ddc353220f"}, "peaks": [[53.337601, 51.0], [59.012901, 848.0], [67.039001, 49.0], [68.113197, 50.0], [71.013, 371.0], [80.616302, 49.0], [85.028999, 186.0], [86.813797, 56.0], [87.0084, 72.0], [87.320297, 48.0], [87.4944, 54.0], [87.6856, 54.0], [89.023903, 519.0], [95.083, 47.0], [98.9216, 53.0], [101.024101, 422.0], [113.0243, 242.0], [119.034599, 129.0], [125.0242, 74.0], [131.035095, 68.0], [131.091995, 52.0], [161.0457, 107.0], [171.820404, 66.0], [179.056, 139.0], [221.066696, 215.0], [422.303497, 70.0], [667.132874, 71.0], [671.350891, 107.0], [833.404297, 999.0], [864.163208, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 748.5974 Da; putative annotation: N/A; putative formula: C45H76N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.654000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C9_186:scan:2384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348900", "EXTRACTSCAN": "27361", "SCANS": "27361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400050000-3fe65153e0045e330c20"}, "peaks": [[52.8255, 20.0], [59.012901, 657.0], [59.702599, 26.0], [59.7052, 39.0], [68.871201, 24.0], [71.0131, 292.0], [73.0289, 57.0], [83.012901, 41.0], [83.301102, 28.0], [85.0289, 105.0], [89.023903, 252.0], [91.889397, 38.0], [101.024101, 335.0], [102.056, 66.0], [103.721001, 29.0], [110.336304, 28.0], [113.024399, 154.0], [114.980103, 26.0], [119.035004, 110.0], [119.149101, 31.0], [132.934601, 29.0], [161.045593, 52.0], [375.274811, 100.0], [450.240814, 33.0], [537.245178, 53.0], [537.327515, 999.0], [766.194824, 30.0], [864.208191, 37.0], [903.235229, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 39.0572 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_4b_NEG:scan:3294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348901", "EXTRACTSCAN": "27362", "SCANS": "27362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1190000000-2fed589360bd359d69e6"}, "peaks": [[59.0126, 13.0], [96.959, 263.0], [98.9552, 17.0], [125.023499, 50.0], [153.018295, 12.0], [165.091797, 16.0], [167.070404, 38.0], [179.143402, 73.0], [195.138702, 12.0], [206.986298, 11.0], [207.138504, 160.0], [210.089096, 104.0], [221.421204, 10.0], [223.169998, 999.0], [226.993301, 11.0], [239.128693, 24.0], [266.985809, 36.0], [267.127289, 207.0], [267.15921, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 368.2935 Da; putative annotation: N/A; putative formula: C23H44O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4b-B-CC:scan:6915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348902", "EXTRACTSCAN": "27363", "SCANS": "27363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-3d932ab6597ba968bd5a"}, "peaks": [[52.9109, 41.0], [53.056499, 40.0], [59.012299, 999.0], [71.012299, 287.0], [79.164299, 43.0], [85.027702, 125.0], [89.022903, 59.0], [92.110001, 158.0], [101.023003, 142.0], [113.023003, 202.0], [161.044998, 82.0], [343.286011, 81.0], [347.781586, 53.0], [487.326904, 86.0], [505.338287, 98.0], [527.333923, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 384.1787 Da; putative annotation: N/A; putative formula: C19H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E7:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348903", "EXTRACTSCAN": "27364", "SCANS": "27364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9580000000-44a3499d325428b01337"}, "peaks": [[53.1222, 34.0], [59.013302, 469.0], [71.013298, 357.0], [72.9925, 45.0], [85.029099, 89.0], [89.024101, 545.0], [100.906601, 39.0], [101.024597, 97.0], [106.7743, 41.0], [113.024597, 105.0], [116.928703, 98.0], [120.789597, 40.0], [131.034897, 73.0], [154.027496, 106.0], [169.050598, 248.0], [185.061401, 109.0], [200.047897, 414.0], [215.071701, 999.0], [267.067108, 63.0], [346.705994, 54.0], [383.115997, 66.0], [425.182587, 89.0], [499.366211, 45.0], [521.090698, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALATE (delta mass: 264.1727 Da; putative annotation: N/A; putative formula: C16H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348904", "EXTRACTSCAN": "27365", "SCANS": "27365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-5684f8169680ffbe53a3"}, "peaks": [[71.012199, 999.0], [72.991501, 273.0], [82.952599, 16.0], [83.048698, 25.0], [87.007103, 86.0], [89.022697, 13.0], [115.002197, 179.0], [127.038696, 19.0], [133.012802, 59.0], [189.164093, 54.0], [219.175095, 40.0], [263.165314, 98.0], [379.176697, 33.0], [397.187805, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 504.2019 Da; putative annotation: 3-(1-Hydroxy-3-methylbutyl)-6-[2-hydroxy-4-methyl-6-[[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]phenoxy]-2-methoxybenzoic acid; putative formula: C26H32O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348905", "EXTRACTSCAN": "27366", "SCANS": "27366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-9801000000-26bd851a6bd2ba50be34"}, "peaks": [[55.017399, 23.0], [57.033199, 122.0], [59.012501, 643.0], [67.017403, 23.0], [68.996696, 29.0], [71.012398, 352.0], [71.016403, 16.0], [72.150002, 11.0], [72.9916, 73.0], [73.027901, 45.0], [75.007202, 281.0], [75.011299, 23.0], [75.747101, 12.0], [83.012299, 30.0], [85.024002, 16.0], [85.028, 913.0], [87.007202, 217.0], [87.0121, 21.0], [89.022797, 182.0], [89.027901, 18.0], [91.790398, 17.0], [91.795601, 17.0], [95.012299, 250.0], [95.017998, 15.0], [98.978798, 13.0], [99.007202, 398.0], [99.013901, 19.0], [99.068199, 13.0], [103.002197, 102.0], [111.0075, 34.0], [113.016502, 11.0], [113.022903, 999.0], [115.002098, 104.0], [117.0177, 231.0], [129.017899, 111.0], [139.002594, 12.0], [148.041504, 15.0], [148.051605, 870.0], [157.013, 34.0], [163.061096, 16.0], [163.064102, 12.0], [163.075195, 755.0], [163.089203, 25.0], [174.443497, 14.0], [175.023605, 143.0], [200.509003, 12.0], [316.636902, 12.0], [321.09549, 16.0], [339.107697, 586.0], [669.173401, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 334.2137 Da; putative annotation: 5(S),6(R),15(R)-Lipoxin A4; putative formula: C20H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348906", "EXTRACTSCAN": "27367", "SCANS": "27367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9201000000-b84927abfd07661f98bc"}, "peaks": [[55.018902, 63.0], [59.0112, 71.0], [59.013901, 999.0], [60.778198, 59.0], [63.419498, 53.0], [68.995598, 112.0], [71.013802, 306.0], [73.029404, 217.0], [73.591202, 57.0], [83.014, 72.0], [84.9991, 72.0], [85.029503, 122.0], [86.455299, 64.0], [89.024597, 151.0], [91.460602, 110.0], [101.0242, 293.0], [113.024399, 164.0], [136.575699, 80.0], [161.046097, 109.0], [180.147293, 95.0], [244.130997, 93.0], [279.884094, 90.0], [345.15741, 203.0], [387.166107, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Bromophenyl)-5-methyl-1H-pyrazole-4-carboxylic acid (delta mass: 18.0107 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.988000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_NonpregnantSerum:scan:3615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348907", "EXTRACTSCAN": "27368", "SCANS": "27368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1090000000-bb33d476cba4f071de47"}, "peaks": [[55.882, 16.0], [78.918602, 240.0], [114.018402, 20.0], [169.959702, 22.0], [209.955399, 23.0], [211.972107, 37.0], [234.966599, 13.0], [234.987503, 999.0], [235.011597, 39.0], [252.997803, 86.0], [278.977295, 122.0], [290.401611, 18.0], [296.988892, 200.0], [297.243408, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 191.044 Da; putative annotation: N/A; putative formula: C7H13NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348908", "EXTRACTSCAN": "27369", "SCANS": "27369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6971000000-88faa81a49cc0500d1ce"}, "peaks": [[50.940102, 11.0], [58.080502, 12.0], [62.064499, 10.0], [62.661701, 14.0], [69.034599, 13.0], [71.014099, 80.0], [72.993202, 39.0], [73.029503, 41.0], [75.009102, 83.0], [76.029404, 11.0], [76.623802, 11.0], [81.742996, 11.0], [85.0299, 276.0], [85.7332, 12.0], [85.932503, 12.0], [87.009201, 168.0], [87.889801, 12.0], [95.014198, 49.0], [96.960403, 52.0], [98.2677, 12.0], [99.009102, 41.0], [101.024803, 40.0], [111.009102, 30.0], [113.025101, 546.0], [115.004097, 24.0], [122.372704, 13.0], [125.890198, 13.0], [131.035797, 109.0], [131.842804, 12.0], [146.061798, 57.0], [157.015198, 37.0], [173.009796, 22.0], [175.025803, 161.0], [177.354904, 11.0], [190.051895, 79.0], [191.020996, 152.0], [193.036301, 54.0], [219.051697, 16.0], [222.8806, 11.0], [243.052902, 25.0], [261.063507, 999.0], [261.756897, 13.0], [263.407013, 13.0], [320.077087, 88.0], [366.071411, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vanillic acid (delta mass: 400.1739 Da; putative annotation: N/A; putative formula: C22H29N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:QC3:scan:3104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348909", "EXTRACTSCAN": "27370", "SCANS": "27370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1501090000-12b7ed9722046ed67850"}, "peaks": [[57.912701, 12.0], [59.012501, 16.0], [61.9869, 26.0], [63.0168, 50.0], [68.780602, 11.0], [69.207001, 47.0], [89.022797, 14.0], [96.4832, 16.0], [108.020203, 68.0], [109.028, 58.0], [123.043701, 20.0], [134.385101, 12.0], [140.716202, 13.0], [152.0103, 400.0], [153.0186, 106.0], [153.054199, 49.0], [167.0336, 116.0], [195.065002, 25.0], [307.459106, 11.0], [347.328003, 11.0], [374.13739, 16.0], [389.161285, 61.0], [399.093994, 110.0], [405.158203, 15.0], [413.425812, 11.0], [417.104187, 49.0], [521.202087, 302.0], [567.135071, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 15.0332 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "157.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:4480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348910", "EXTRACTSCAN": "27371", "SCANS": "27371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-7523b3b28448a1d5ef00"}, "peaks": [[70.027802, 67.0], [70.028297, 200.0], [70.0289, 353.0], [70.029404, 475.0], [70.029999, 385.0], [70.030502, 227.0], [70.031097, 78.0], [71.012802, 38.0], [71.013298, 55.0], [71.013901, 47.0], [71.014503, 28.0], [71.024101, 38.0], [71.024696, 49.0], [71.025299, 38.0], [71.025803, 22.0], [113.0308, 34.0], [113.031898, 106.0], [113.032997, 351.0], [113.034203, 676.0], [113.035301, 999.0], [113.036499, 920.0], [113.037598, 571.0], [113.038696, 248.0], [113.039902, 63.0], [113.042099, 23.0], [113.058098, 49.0], [113.059303, 96.0], [113.060402, 146.0], [113.0616, 140.0], [113.062698, 88.0], [113.063797, 39.0], [114.017097, 58.0], [114.018303, 105.0], [114.019402, 143.0], [114.020599, 115.0], [114.021698, 67.0], [114.022903, 23.0], [141.997498, 25.0], [141.9991, 58.0], [142.000793, 94.0], [142.002396, 98.0], [142.003998, 64.0], [142.0056, 31.0], [157.021606, 28.0], [157.023499, 53.0], [157.025299, 75.0], [157.027206, 62.0], [157.029099, 36.0], [157.086502, 23.0], [157.088394, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 118.1506 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:1707", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348911", "EXTRACTSCAN": "27372", "SCANS": "27372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9102000000-5b53900656628a925109"}, "peaks": [[78.944504, 19.0], [78.957497, 999.0], [96.967903, 433.0], [135.029404, 143.0], [138.9785, 24.0], [150.978302, 50.0], [192.989105, 19.0], [210.999496, 84.0], [347.036896, 478.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 118.911 Da; putative annotation: N/A; putative formula: CH-1NP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.923000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:1904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348912", "EXTRACTSCAN": "27373", "SCANS": "27373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9103000000-5f3ffe1db9982802cc49"}, "peaks": [[78.957497, 999.0], [79.9617, 11.0], [80.961601, 14.0], [96.968002, 457.0], [135.029495, 94.0], [136.033707, 48.0], [138.977997, 20.0], [150.9785, 43.0], [151.981796, 14.0], [192.988998, 14.0], [210.999405, 65.0], [212.002701, 30.0], [347.037292, 162.0], [348.040497, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 191.9913 Da; putative annotation: N/A; putative formula: C6H8O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348913", "EXTRACTSCAN": "27374", "SCANS": "27374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9118000000-df6186031be57563d24a"}, "peaks": [[59.012402, 11.0], [78.049202, 10.0], [78.957497, 474.0], [96.951401, 18.0], [96.958397, 279.0], [96.967796, 327.0], [111.018402, 55.0], [124.005699, 101.0], [138.978302, 31.0], [150.9785, 32.0], [192.9897, 15.0], [194.897507, 13.0], [210.999405, 104.0], [222.761902, 12.0], [274.031494, 11.0], [280.021698, 43.0], [323.026611, 999.0], [324.029694, 19.0], [345.008789, 25.0], [404.110107, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3-Tris-O-(3,4,5-trihydroxybenzoyl)-.beta.-D-glucopyranose (delta mass: 166.0271 Da; putative annotation: N/A; putative formula: CH6N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:8010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348914", "EXTRACTSCAN": "27375", "SCANS": "27375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-0900000020-0326c1334bdd4bc64803"}, "peaks": [[105.3246, 34.0], [105.382103, 28.0], [109.758797, 33.0], [125.023399, 216.0], [145.028702, 64.0], [166.996704, 45.0], [168.005402, 70.0], [169.013199, 999.0], [170.018204, 40.0], [173.530807, 442.0], [173.549805, 890.0], [179.035202, 54.0], [183.029007, 188.0], [220.302094, 50.0], [235.022507, 51.0], [283.102386, 47.0], [479.081787, 287.0], [631.090576, 256.0], [649.105225, 62.0], [801.113525, 782.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-6,7-dihydroxy-1,2-dihydronaphthalene-2,3-dicarboxylic acid (delta mass: 358.0602 Da; putative annotation: N/A; putative formula: C13H28O-1P2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_BA10_01_3073:scan:138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348915", "EXTRACTSCAN": "27376", "SCANS": "27376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0297000000-45f215cdd4c7bf8b4db9"}, "peaks": [[109.028198, 168.0], [148.419006, 22.0], [159.043594, 199.0], [196.047104, 32.0], [202.704803, 14.0], [203.031998, 216.0], [241.088699, 46.0], [266.612396, 29.0], [266.860992, 16.0], [268.220093, 24.0], [268.346313, 11.0], [269.080597, 987.0], [269.486206, 28.0], [270.689514, 20.0], [295.058685, 36.0], [313.071411, 999.0], [314.078613, 90.0], [357.061188, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 13-Hydroxy-6-(1-hydroxyethyl)-12,14-dimethyl-3-methylidene-15-nonyl-9-(propan-2-yl)-1-oxa-4,7,10-triazacyclopentadecane-2,5,8,11-tetrone (delta mass: 95.9983 Da; putative annotation: N/A; putative formula: C2HN4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:3694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348916", "EXTRACTSCAN": "27377", "SCANS": "27377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-4920100000-8faa0ad429ce38acfa2f"}, "peaks": [[52.577999, 18.0], [57.174702, 24.0], [65.202797, 21.0], [68.114899, 23.0], [71.163399, 23.0], [72.043999, 28.0], [76.147202, 25.0], [81.044601, 25.0], [81.587196, 22.0], [85.039299, 63.0], [86.023399, 343.0], [95.099503, 28.0], [97.038696, 24.0], [99.055099, 105.0], [110.113403, 22.0], [112.0756, 45.0], [116.070999, 36.0], [125.034401, 999.0], [141.065399, 59.0], [154.086502, 42.0], [169.061096, 64.0], [172.097107, 54.0], [194.117401, 38.0], [198.124298, 304.0], [209.349106, 24.0], [224.104202, 39.0], [287.656708, 30.0], [294.181793, 383.0], [326.947693, 27.0], [355.26181, 28.0], [368.281494, 52.0], [386.287201, 34.0], [426.744385, 27.0], [439.58609, 28.0], [494.322601, 174.0], [538.350403, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3',4'-Dihydroinfectopyrone (delta mass: 67.9872 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:1446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348917", "EXTRACTSCAN": "27378", "SCANS": "27378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-feb86d975f7ab9034094"}, "peaks": [[95.048798, 11.0], [109.064697, 18.0], [143.085495, 224.0], [144.057205, 15.0], [145.101105, 999.0], [159.080505, 45.0], [162.104004, 81.0], [166.062393, 16.0], [177.127594, 34.0], [187.075699, 10.0], [189.091293, 225.0], [211.072998, 12.0], [221.117905, 223.0], [265.108002, 96.0], [287.090393, 27.0], [333.095398, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 373.2257 Da; putative annotation: N/A; putative formula: C22H31NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348918", "EXTRACTSCAN": "27379", "SCANS": "27379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9300040000-1bc774006822156f804a"}, "peaks": [[57.033199, 126.0], [59.0126, 274.0], [71.012299, 237.0], [72.991501, 81.0], [75.007401, 437.0], [79.206299, 36.0], [85.028, 538.0], [87.007301, 174.0], [89.023003, 75.0], [95.0121, 51.0], [109.093399, 35.0], [113.023102, 526.0], [115.002502, 45.0], [116.009903, 126.0], [137.677795, 42.0], [156.435699, 42.0], [228.322693, 43.0], [372.216705, 60.0], [431.308289, 47.0], [490.63501, 46.0], [548.250183, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-((6-Deoxy-4-O-hexopyranosylhexopyranosyl)oxy)olean-12-ene-27,28-dioic acid (delta mass: 81.0355 Da; putative annotation: N/A; putative formula: C3H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "874.474000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A4_RA4_01_8466:scan:389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348919", "EXTRACTSCAN": "27380", "SCANS": "27380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0200090200-724f2b276798720e5ce0"}, "peaks": [[89.023399, 32.0], [101.021797, 21.0], [113.027298, 62.0], [119.035004, 74.0], [125.024002, 25.0], [143.032898, 19.0], [149.044601, 37.0], [161.046997, 14.0], [179.057602, 72.0], [379.011597, 26.0], [442.340393, 16.0], [481.779297, 14.0], [553.722412, 28.0], [585.382874, 20.0], [587.394775, 999.0], [588.398682, 274.0], [588.45343, 27.0], [589.394714, 19.0], [601.40802, 16.0], [605.19397, 10.0], [629.365784, 14.0], [629.416321, 16.0], [630.395203, 12.0], [672.404114, 13.0], [673.404175, 23.0], [674.398071, 18.0], [749.452209, 239.0], [750.457886, 51.0], [787.488708, 13.0], [793.445679, 85.0], [794.456909, 47.0], [873.44397, 11.0], [874.957397, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arcyriaflavin A (delta mass: 71.049 Da; putative annotation: N/A; putative formula: C2H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_50_tech1-neg:scan:7795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348920", "EXTRACTSCAN": "27381", "SCANS": "27381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009000000-3fe7f55e4bf9bdd8fe97"}, "peaks": [[176.012894, 35.0], [191.061096, 10.0], [219.035599, 18.0], [247.011795, 16.0], [279.030487, 21.0], [280.053589, 82.0], [280.687103, 12.0], [321.104004, 16.0], [322.084198, 20.0], [323.097687, 119.0], [324.069702, 61.0], [338.249786, 11.0], [347.143005, 12.0], [349.078308, 88.0], [350.117889, 378.0], [351.129486, 999.0], [352.139313, 43.0], [362.194702, 31.0], [364.896912, 27.0], [365.967987, 33.0], [368.3479, 17.0], [372.729401, 126.0], [373.544586, 20.0], [376.113892, 21.0], [377.161285, 56.0], [379.745087, 39.0], [380.679413, 46.0], [382.448395, 15.0], [383.813385, 81.0], [385.760712, 31.0], [386.629211, 13.0], [394.14679, 89.0], [395.144501, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 40.0 eV (delta mass: 62.6511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000797:scan:2640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348921", "EXTRACTSCAN": "27382", "SCANS": "27382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-7839200000-b5d852bf181262619059"}, "peaks": [[59.012501, 635.0], [60.0158, 10.0], [61.016602, 10.0], [61.9869, 95.0], [65.786499, 70.0], [71.012299, 86.0], [86.023201, 25.0], [87.007103, 19.0], [89.022903, 210.0], [90.026398, 34.0], [91.0271, 39.0], [101.023102, 66.0], [113.022903, 49.0], [115.027603, 16.0], [119.033501, 85.0], [120.037003, 26.0], [121.028, 270.0], [121.037598, 30.0], [123.0438, 228.0], [131.033493, 18.0], [143.034103, 34.0], [161.0448, 61.0], [163.049393, 26.0], [179.055695, 198.0], [180.058701, 74.0], [181.059601, 160.0], [255.233795, 20.0], [267.232391, 17.0], [279.232208, 220.0], [280.235809, 31.0], [281.232208, 13.0], [281.247894, 184.0], [282.240997, 57.0], [283.265411, 58.0], [299.200714, 48.0], [312.254211, 38.0], [321.210388, 16.0], [327.232086, 22.0], [341.108185, 163.0], [342.111603, 119.0], [343.112915, 999.0], [344.115692, 105.0], [359.259308, 29.0], [403.195587, 25.0], [403.247314, 115.0], [403.287689, 16.0], [403.322296, 119.0], [403.356812, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 250.1196 Da; putative annotation: N/A; putative formula: C14H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:9861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348922", "EXTRACTSCAN": "27383", "SCANS": "27383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-3950100000-921f2894561cc30a2f3b"}, "peaks": [[52.0117, 58.0], [52.8223, 52.0], [53.815201, 65.0], [57.874298, 71.0], [59.0131, 125.0], [63.7561, 68.0], [91.912201, 118.0], [91.915001, 150.0], [125.0242, 274.0], [134.274399, 70.0], [135.351501, 81.0], [143.716705, 67.0], [153.434799, 77.0], [168.006104, 83.0], [169.014099, 999.0], [170.017303, 119.0], [177.402893, 73.0], [180.286697, 71.0], [202.662796, 69.0], [211.024796, 384.0], [251.115204, 77.0], [268.988312, 72.0], [271.045593, 555.0], [313.05719, 212.0], [463.719696, 94.0], [465.066711, 116.0], [482.133209, 95.0], [482.466187, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 510.2669 Da; putative annotation: N/A; putative formula: C36H34N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348923", "EXTRACTSCAN": "27384", "SCANS": "27384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9400103000-12875acec734a2df08c9"}, "peaks": [[52.120399, 15.0], [52.8904, 16.0], [54.505901, 14.0], [55.0182, 40.0], [59.0103, 46.0], [59.013199, 843.0], [65.957703, 20.0], [69.033997, 23.0], [71.009804, 33.0], [71.013298, 435.0], [71.479202, 25.0], [71.482903, 50.0], [72.992699, 30.0], [73.028999, 39.0], [81.127899, 19.0], [83.013397, 25.0], [85.029297, 140.0], [87.008301, 44.0], [88.784698, 19.0], [89.024101, 540.0], [91.891502, 46.0], [97.029701, 23.0], [99.008698, 34.0], [101.0243, 432.0], [113.024498, 250.0], [119.035004, 193.0], [125.024597, 56.0], [131.035599, 22.0], [143.034698, 49.0], [161.045197, 73.0], [165.150299, 21.0], [179.055893, 189.0], [194.659302, 23.0], [221.067398, 97.0], [243.949203, 21.0], [263.075989, 44.0], [304.926788, 26.0], [319.212891, 34.0], [405.587402, 25.0], [411.434692, 19.0], [463.254608, 37.0], [481.264893, 204.0], [634.548889, 26.0], [643.31781, 999.0], [656.854675, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 1108.5864 Da; putative annotation: N/A; putative formula: C47H84N10O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1287.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348924", "EXTRACTSCAN": "27385", "SCANS": "27385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg6-9501004000-a64b55375e37e9b23058"}, "peaks": [[59.013, 879.0], [71.0131, 557.0], [73.028999, 73.0], [74.5224, 67.0], [85.028999, 197.0], [89.023804, 331.0], [101.0242, 536.0], [113.0243, 305.0], [119.034698, 126.0], [129.290695, 67.0], [148.839905, 67.0], [151.106995, 67.0], [172.741898, 63.0], [179.055893, 103.0], [301.568298, 71.0], [319.211487, 162.0], [390.642487, 75.0], [481.2677, 110.0], [512.506226, 82.0], [595.543274, 88.0], [643.318176, 999.0], [731.02417, 77.0], [844.518494, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 619.5184 Da; putative annotation: N/A; putative formula: C39H65N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "798.575000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348925", "EXTRACTSCAN": "27386", "SCANS": "27386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cki-9400000000-7a2871b8a10ef61776b7"}, "peaks": [[59.012798, 999.0], [59.016201, 40.0], [68.994698, 278.0], [71.012802, 516.0], [72.992203, 29.0], [73.028702, 34.0], [84.008102, 47.0], [84.249702, 22.0], [85.028702, 53.0], [87.007797, 27.0], [87.809998, 29.0], [89.016998, 32.0], [89.0233, 670.0], [95.012802, 26.0], [98.957802, 20.0], [101.023399, 411.0], [107.2658, 21.0], [112.984497, 418.0], [113.023697, 212.0], [119.033997, 329.0], [131.0336, 34.0], [161.044907, 24.0], [179.055893, 53.0], [211.498901, 25.0], [222.715103, 46.0], [222.738907, 42.0], [251.238602, 80.0], [291.31189, 26.0], [308.629608, 25.0], [322.274689, 207.0], [323.2789, 37.0], [499.538391, 24.0], [572.50708, 130.0], [573.509094, 50.0], [590.514771, 79.0], [741.985718, 26.0], [752.571594, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 144.0788 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:7321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348926", "EXTRACTSCAN": "27387", "SCANS": "27387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-3910000000-86e2e176f3bcd5cceac4"}, "peaks": [[59.013, 544.0], [71.0131, 187.0], [72.992401, 25.0], [73.0289, 54.0], [75.008102, 37.0], [83.013397, 36.0], [83.049797, 23.0], [85.029099, 64.0], [89.023903, 259.0], [93.034302, 45.0], [97.029198, 54.0], [101.024101, 421.0], [101.060501, 999.0], [101.2229, 24.0], [102.064003, 57.0], [111.044998, 27.0], [113.0243, 96.0], [113.061096, 26.0], [115.076302, 397.0], [116.079597, 28.0], [119.034798, 214.0], [119.050003, 170.0], [131.035004, 77.0], [137.0242, 96.0], [143.035095, 61.0], [143.071594, 64.0], [145.0298, 57.0], [147.008896, 46.0], [149.045197, 183.0], [158.979202, 22.0], [161.024597, 84.0], [163.039902, 524.0], [173.081802, 36.0], [175.039703, 30.0], [177.019608, 29.0], [187.039993, 32.0], [191.035797, 22.0], [204.006897, 29.0], [205.014694, 45.0], [205.050903, 30.0], [208.226898, 21.0], [218.993393, 43.0], [219.030197, 91.0], [249.003693, 100.0], [249.041306, 50.0], [250.007004, 23.0], [250.044296, 23.0], [251.020004, 38.0], [251.056702, 60.0], [276.998688, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-Octadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phospho-(1'-myo-inositol) from NIST14 (delta mass: 57.9588 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.509000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:12110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348927", "EXTRACTSCAN": "27388", "SCANS": "27388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7o-8292000000-0e09febb7ff83dd6da00"}, "peaks": [[65.357399, 33.0], [75.050201, 36.0], [78.732399, 30.0], [78.957802, 539.0], [91.800499, 61.0], [92.926903, 231.0], [94.923897, 438.0], [96.920998, 208.0], [96.958603, 105.0], [96.9683, 369.0], [114.634903, 38.0], [121.662498, 35.0], [126.958298, 35.0], [130.888107, 41.0], [152.994904, 353.0], [154.927704, 44.0], [181.368103, 36.0], [223.000595, 174.0], [225.288803, 40.0], [241.011993, 669.0], [259.020599, 51.0], [259.244598, 56.0], [283.264191, 999.0], [297.039703, 65.0], [303.233002, 512.0], [381.705597, 39.0], [419.258698, 50.0], [426.774902, 37.0], [443.494995, 40.0], [447.393188, 40.0], [581.311829, 86.0], [885.548828, 118.0], [917.441589, 67.0], [918.055298, 51.0], [918.698914, 49.0], [939.649719, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorin (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_55RM_BESC-833-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run832:scan:1751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348928", "EXTRACTSCAN": "27389", "SCANS": "27389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1962000000-259ff9e2fe1338f685fd"}, "peaks": [[59.0131, 24.0], [69.650398, 10.0], [71.013397, 91.0], [89.024101, 69.0], [93.210403, 11.0], [101.024399, 41.0], [103.227097, 11.0], [118.290604, 11.0], [132.940903, 12.0], [135.045197, 310.0], [135.393402, 11.0], [137.025101, 11.0], [161.024506, 232.0], [161.044998, 21.0], [177.056305, 60.0], [179.034897, 999.0], [189.055206, 61.0], [203.035797, 27.0], [207.066696, 14.0], [221.0457, 188.0], [233.045593, 64.0], [251.056107, 903.0], [277.072113, 16.0], [281.066498, 150.0], [305.065399, 14.0], [311.078186, 17.0], [323.078491, 27.0], [341.087097, 220.0], [341.125305, 117.0], [341.201691, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 280.1441 Da; putative annotation: N/A; putative formula: C12H25O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097141_n:scan:1175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348929", "EXTRACTSCAN": "27390", "SCANS": "27390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4920100000-dbf13e3ef6f3d05f60d8"}, "peaks": [[57.0308, 14.0], [57.033199, 181.0], [57.389702, 13.0], [59.012402, 161.0], [65.366997, 13.0], [67.322403, 11.0], [71.012398, 117.0], [73.028099, 17.0], [83.048897, 32.0], [85.028, 32.0], [87.0075, 18.0], [89.023102, 179.0], [99.043701, 33.0], [99.0802, 90.0], [101.023201, 158.0], [113.022903, 69.0], [119.033699, 54.0], [123.044197, 16.0], [125.022903, 19.0], [126.903801, 99.0], [131.033493, 16.0], [143.033997, 31.0], [145.085907, 999.0], [165.018204, 19.0], [179.055801, 34.0], [189.091202, 133.0], [195.064606, 17.0], [208.732697, 15.0], [209.094498, 38.0], [211.721603, 14.0], [227.092407, 18.0], [262.324493, 18.0], [279.139313, 63.0], [295.133392, 187.0], [297.150604, 31.0], [315.160492, 18.0], [441.193787, 51.0], [459.203186, 127.0], [477.214386, 23.0], [501.211212, 25.0], [554.948486, 17.0], [591.268982, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 440.2044 Da; putative annotation: N/A; putative formula: C22H32O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:12018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348930", "EXTRACTSCAN": "27391", "SCANS": "27391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9760000000-e381ecb53ff6cf902db8"}, "peaks": [[59.0131, 275.0], [71.013298, 403.0], [72.411102, 80.0], [76.2798, 68.0], [80.943199, 76.0], [80.964798, 161.0], [83.947899, 60.0], [89.024002, 697.0], [90.547897, 76.0], [91.913002, 154.0], [93.034203, 147.0], [99.851997, 79.0], [101.0242, 149.0], [105.519302, 83.0], [107.647102, 76.0], [112.985497, 520.0], [113.0243, 75.0], [118.642097, 76.0], [125.0243, 177.0], [131.035202, 108.0], [137.0242, 359.0], [149.045303, 99.0], [181.121307, 77.0], [205.415405, 76.0], [248.958801, 113.0], [249.149597, 999.0], [250.152893, 167.0], [259.894806, 89.0], [293.087585, 145.0], [440.44931, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 105.0681 Da; putative annotation: N/A; putative formula: C6H7N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_BG_B_P_Blank_L_009_NEG_08Oct16_Lola-WCSH8005:scan:43", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348931", "EXTRACTSCAN": "27392", "SCANS": "27392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-b34a3551b8fd084519fd"}, "peaks": [[57.210499, 190.0], [59.252998, 55.0], [97.158997, 23.0], [99.1492, 56.0], [110.023499, 109.0], [111.186302, 291.0], [112.992996, 81.0], [117.005699, 33.0], [125.177299, 69.0], [127.163902, 31.0], [133.255203, 53.0], [135.060699, 133.0], [138.974594, 54.0], [141.103394, 224.0], [151.416901, 22.0], [153.344101, 430.0], [155.078003, 182.0], [171.108902, 999.0], [185.018494, 89.0], [197.1539, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Deoxy-.alpha.-L-mannopyranosyl-(1->4)-.beta.-D-glucopyranosyl-(1->6)-1-O-((3.beta.,5.Xi.,9.Xi.,18.Xi.)-3-((2-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.alpha.-L-arabinopyranosyl)oxy)-23-hydroxy-28-oxoolean-12-en-28-yl)-.beta.-D-glucopyranose (delta mass: 48.9905 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1268.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8321:scan:326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348932", "EXTRACTSCAN": "27393", "SCANS": "27393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxs-0230300900-a3709f78dec3274d3c20"}, "peaks": [[89.0252, 13.0], [101.023903, 102.0], [102.027496, 10.0], [113.023499, 28.0], [115.039803, 16.0], [119.033501, 14.0], [125.023697, 43.0], [131.034302, 28.0], [143.034195, 72.0], [145.050095, 13.0], [161.044907, 109.0], [162.047394, 14.0], [163.060394, 55.0], [205.071594, 87.0], [206.074707, 13.0], [221.067398, 41.0], [247.082596, 115.0], [248.083405, 19.0], [263.077515, 10.0], [265.093292, 35.0], [323.098785, 47.0], [324.104095, 11.0], [325.111603, 19.0], [367.124786, 97.0], [368.128296, 26.0], [409.136414, 42.0], [410.137207, 11.0], [451.146515, 11.0], [469.156311, 560.0], [470.159912, 185.0], [471.161591, 40.0], [471.347809, 36.0], [472.352203, 22.0], [585.38147, 27.0], [586.385071, 23.0], [603.389587, 24.0], [604.395386, 21.0], [749.449219, 999.0], [750.453613, 903.0], [751.456604, 228.0], [752.458801, 36.0], [1219.615234, 142.0], [1220.616577, 224.0], [1221.62085, 92.0], [1222.622314, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 46.0068 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:3208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348933", "EXTRACTSCAN": "27394", "SCANS": "27394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9400000000-cb21c8327e537eb16558"}, "peaks": [[43.0154, 95.0], [44.999199, 111.0], [56.996601, 95.0], [58.031502, 111.0], [59.0131, 999.0], [60.3102, 95.0], [60.731201, 111.0], [61.986099, 111.0], [71.010498, 111.0], [72.994797, 95.0], [83.012497, 95.0], [84.0065, 95.0], [89.018997, 333.0], [90.281799, 95.0], [99.727898, 111.0], [100.039703, 444.0], [101.024696, 222.0], [101.8414, 95.0], [119.035698, 222.0], [121.575996, 95.0], [123.899002, 95.0], [183.992798, 95.0], [205.164795, 95.0], [265.892303, 95.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"8-[(2,5-dimethylphenyl)methylthio]-9-methylhydropurin-6-one CollisionEnergy:205060\"\" (delta mass: 4.4028 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S025:scan:11503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348934", "EXTRACTSCAN": "27395", "SCANS": "27395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0921000000-652d536e267dfbab0569"}, "peaks": [[109.011497, 99.0], [112.040802, 41.0], [118.030701, 111.0], [135.048401, 16.0], [146.024399, 185.0], [146.037903, 31.0], [147.0298, 159.0], [148.037796, 65.0], [151.011398, 13.0], [152.017197, 151.0], [162.0242, 161.0], [165.035904, 18.0], [179.003601, 85.0], [180.0121, 999.0], [181.009903, 173.0], [181.999603, 134.0], [217.086395, 31.0], [221.086304, 42.0], [223.053802, 32.0], [223.062698, 11.0], [225.052704, 32.0], [225.112595, 43.0], [243.067596, 44.0], [253.115295, 34.0], [261.085602, 23.0], [263.099701, 126.0], [263.116211, 34.0], [264.108398, 51.0], [291.083405, 12.0], [299.100586, 147.0], [299.152405, 37.0], [300.148407, 12.0], [301.04129, 49.0], [301.075806, 31.0], [301.088715, 55.0], [302.029907, 25.0], [302.052002, 25.0], [302.067993, 12.0], [302.10849, 92.0], [302.962494, 12.0], [303.103912, 49.0], [303.127197, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 247.0684 Da; putative annotation: N/A; putative formula: C13H15NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:1482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348935", "EXTRACTSCAN": "27396", "SCANS": "27396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-8229000000-0a79fe267867eb51d89a"}, "peaks": [[78.957497, 787.0], [80.773804, 16.0], [96.9608, 17.0], [96.967903, 348.0], [101.435501, 17.0], [121.995102, 17.0], [124.005501, 32.0], [128.033096, 35.0], [135.029602, 98.0], [138.978104, 26.0], [150.978699, 34.0], [192.988297, 21.0], [210.998703, 91.0], [215.940796, 137.0], [220.185303, 25.0], [255.794693, 16.0], [323.027008, 26.0], [324.029907, 20.0], [325.030212, 35.0], [328.987396, 59.0], [347.038086, 999.0], [348.036499, 19.0], [386.86499, 14.0], [389.059387, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:5562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348936", "EXTRACTSCAN": "27397", "SCANS": "27397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0009000000-82e604fd1455b52c82b4"}, "peaks": [[173.549393, 25.0], [178.997803, 36.0], [271.024109, 25.0], [287.019196, 10.0], [316.02179, 999.0], [317.0289, 412.0], [318.03299, 19.0], [359.04071, 15.0], [477.177307, 15.0], [479.083588, 95.0], [503.083313, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 154.0998 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500MLNEG:scan:2341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348937", "EXTRACTSCAN": "27398", "SCANS": "27398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-4397000000-ed37582704b4e2aa05b8"}, "peaks": [[50.931301, 87.0], [54.636002, 115.0], [54.693001, 130.0], [57.0336, 233.0], [59.012798, 151.0], [63.7477, 123.0], [65.230598, 116.0], [67.302696, 95.0], [87.007599, 302.0], [95.049004, 115.0], [96.959099, 132.0], [97.064697, 95.0], [107.049004, 116.0], [109.065102, 115.0], [111.043999, 137.0], [113.892502, 94.0], [121.027901, 109.0], [125.0597, 335.0], [143.515106, 110.0], [153.0905, 129.0], [181.928101, 97.0], [189.127808, 287.0], [205.123306, 136.0], [215.143204, 261.0], [219.718597, 431.0], [233.117905, 219.0], [233.154007, 338.0], [235.132996, 168.0], [249.1866, 153.0], [259.133698, 244.0], [259.169312, 106.0], [275.126007, 173.0], [277.110413, 227.0], [277.14389, 838.0], [277.178497, 202.0], [303.121094, 405.0], [303.156311, 222.0], [321.096405, 276.0], [321.133606, 999.0], [321.170807, 937.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1S,3R,4S,5R)-3,5-bis({[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy})-1,4-dihydroxycyclohexane-1-carboxylic acid (delta mass: 516.1351 Da; putative annotation: N/A; putative formula: C20H20N8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_RG2_01_3005:scan:208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348938", "EXTRACTSCAN": "27399", "SCANS": "27399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0903010000-965db2c2775f5914f84f"}, "peaks": [[93.035004, 13.0], [132.019501, 12.0], [135.044998, 40.0], [143.031494, 16.0], [155.030502, 10.0], [161.025101, 111.0], [173.046707, 61.0], [174.709595, 18.0], [179.033401, 166.0], [180.034195, 17.0], [191.054596, 999.0], [192.059692, 71.0], [203.031097, 36.0], [241.003296, 10.0], [255.048904, 18.0], [335.078888, 45.0], [353.088287, 521.0], [354.089996, 74.0], [355.08551, 16.0], [515.116211, 156.0], [516.123596, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylpiperidine-2,6-dione (delta mass: 119.0581 Da; putative annotation: N/A; putative formula: C4H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348939", "EXTRACTSCAN": "27400", "SCANS": "27400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfs-8970000000-7e6d07cc8986cb84f503"}, "peaks": [[55.952099, 105.0], [58.026299, 79.0], [58.0285, 871.0], [59.012402, 140.0], [68.275002, 93.0], [71.012497, 102.0], [74.5672, 87.0], [83.094398, 114.0], [84.007599, 402.0], [86.7994, 93.0], [98.023201, 107.0], [99.4067, 101.0], [100.038803, 322.0], [100.075203, 134.0], [110.023102, 119.0], [112.038696, 284.0], [124.0756, 206.0], [126.055099, 117.0], [128.069595, 156.0], [139.085999, 213.0], [141.102005, 231.0], [155.045303, 329.0], [181.097504, 108.0], [185.092407, 260.0], [201.124893, 103.0], [203.102997, 999.0], [245.078003, 145.0], [245.114502, 793.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 636.5351 Da; putative annotation: N/A; putative formula: C38H73N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.581000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray060_MX746019_negLIPIDS_33-033:scan:510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348940", "EXTRACTSCAN": "27401", "SCANS": "27401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-7169220500-c2079c82623d8adbf92f"}, "peaks": [[59.010399, 169.0], [59.013802, 911.0], [59.017799, 138.0], [61.988201, 163.0], [71.0084, 166.0], [71.014603, 196.0], [89.024101, 999.0], [101.025497, 195.0], [113.024101, 160.0], [131.034805, 177.0], [230.951797, 185.0], [241.209, 151.0], [241.215302, 241.0], [241.219803, 302.0], [255.233597, 597.0], [255.2435, 191.0], [279.229004, 215.0], [287.156006, 281.0], [288.28009, 158.0], [305.9776, 168.0], [327.291107, 196.0], [331.26651, 945.0], [331.277313, 243.0], [332.266113, 157.0], [332.272888, 133.0], [333.273499, 156.0], [382.330994, 449.0], [382.335785, 486.0], [382.343994, 208.0], [383.334503, 144.0], [459.265106, 134.0], [459.414001, 169.0], [473.6427, 265.0], [473.649292, 237.0], [491.797913, 231.0], [501.336914, 236.0], [501.354309, 255.0], [524.367188, 204.0], [525.377014, 300.0], [639.489075, 142.0], [728.598328, 155.0], [734.41272, 154.0], [753.522522, 141.0], [756.052673, 196.0], [767.452087, 151.0], [785.536316, 140.0], [785.585815, 520.0], [785.599182, 257.0], [785.623901, 181.0], [785.973877, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 278.2982 Da; putative annotation: N/A; putative formula: C20H38)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray065_MX746019_negLIPIDS_5-005:scan:131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348941", "EXTRACTSCAN": "27402", "SCANS": "27402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9300400000-d91731de34d954a70794"}, "peaks": [[53.332199, 74.0], [57.035301, 119.0], [59.014099, 593.0], [61.9884, 205.0], [71.013802, 266.0], [72.992798, 216.0], [75.008797, 949.0], [75.014801, 71.0], [76.012398, 59.0], [85.028801, 311.0], [85.031998, 186.0], [86.009399, 61.0], [87.006203, 175.0], [87.009201, 80.0], [87.0149, 71.0], [89.022797, 94.0], [95.016197, 78.0], [99.008598, 89.0], [99.045403, 61.0], [101.022598, 66.0], [103.002602, 177.0], [113.017899, 88.0], [113.023697, 196.0], [113.028503, 154.0], [123.044502, 78.0], [129.019806, 74.0], [129.0578, 109.0], [131.036697, 122.0], [134.063095, 60.0], [178.050598, 93.0], [178.053207, 67.0], [193.037094, 82.0], [193.210693, 67.0], [197.0103, 68.0], [267.116302, 166.0], [358.202515, 61.0], [390.263885, 93.0], [390.272705, 79.0], [391.322388, 57.0], [401.645203, 73.0], [408.279114, 57.0], [411.329803, 58.0], [453.320404, 59.0], [471.273895, 77.0], [471.287201, 68.0], [471.308685, 198.0], [471.332703, 999.0], [471.35321, 206.0], [471.364899, 63.0], [471.378113, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 268.0945 Da; putative annotation: N/A; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:10318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348942", "EXTRACTSCAN": "27403", "SCANS": "27403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-8970100000-d9fd90a2ae8c3ea00306"}, "peaks": [[53.780201, 113.0], [53.809101, 110.0], [56.238201, 105.0], [59.0131, 172.0], [60.487701, 115.0], [63.180801, 109.0], [64.059402, 106.0], [71.013199, 202.0], [78.857201, 115.0], [83.013298, 134.0], [83.049698, 531.0], [84.9571, 115.0], [85.028999, 472.0], [87.500504, 140.0], [89.024101, 125.0], [91.915199, 125.0], [93.034203, 137.0], [94.758698, 116.0], [103.192802, 122.0], [109.029404, 299.0], [120.178802, 116.0], [121.029404, 717.0], [124.004097, 121.0], [129.732498, 118.0], [131.612396, 122.0], [133.626801, 116.0], [135.045197, 124.0], [150.587097, 130.0], [153.246704, 112.0], [166.190994, 112.0], [169.014297, 243.0], [174.059998, 125.0], [175.017807, 124.0], [184.694794, 115.0], [193.924194, 147.0], [199.076599, 272.0], [205.086807, 999.0], [206.549103, 126.0], [207.065903, 238.0], [229.359406, 119.0], [231.065994, 182.0], [237.091904, 531.0], [243.100906, 113.0], [277.986298, 114.0], [295.133911, 324.0], [327.124603, 155.0], [417.171112, 167.0], [445.1651, 289.0], [446.167511, 138.0], [594.131226, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 69.9496 Da; putative annotation: N/A; putative formula: C2H-2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_M10_S1_W1:scan:633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348943", "EXTRACTSCAN": "27404", "SCANS": "27404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9320000000-8b82f4eb8c589c160c28"}, "peaks": [[55.019402, 173.0], [57.0355, 18.0], [59.014, 999.0], [66.0382, 57.0], [69.036499, 77.0], [71.014297, 851.0], [73.030998, 80.0], [78.9188, 186.0], [79.055702, 62.0], [80.918602, 230.0], [80.965698, 807.0], [83.014397, 180.0], [83.050201, 85.0], [85.029999, 215.0], [87.009499, 22.0], [87.044403, 627.0], [89.023598, 923.0], [94.031097, 68.0], [97.029404, 46.0], [101.025497, 679.0], [103.039001, 95.0], [116.926697, 50.0], [119.032402, 152.0], [121.030296, 26.0], [123.045197, 207.0], [125.0261, 156.0], [127.037201, 53.0], [137.022003, 27.0], [137.061401, 27.0], [139.039597, 288.0], [151.0383, 143.0], [163.063797, 89.0], [165.060501, 404.0], [206.991699, 67.0], [207.000504, 251.0], [251.003403, 517.0], [251.022598, 148.0], [251.055893, 277.0], [251.142593, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 974.5643 Da; putative annotation: N/A; putative formula: C71H74O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1153.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348944", "EXTRACTSCAN": "27405", "SCANS": "27405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9400002000-fb4e859e630e6f9fecff"}, "peaks": [[55.018002, 37.0], [57.0336, 48.0], [57.089401, 29.0], [58.0019, 28.0], [58.005001, 46.0], [59.012901, 999.0], [60.847401, 26.0], [70.613098, 26.0], [71.013, 509.0], [72.992203, 43.0], [73.028801, 130.0], [74.597397, 39.0], [76.845497, 31.0], [83.013199, 36.0], [85.0289, 185.0], [87.008102, 55.0], [89.023804, 587.0], [89.029297, 42.0], [91.891602, 47.0], [95.714401, 30.0], [99.008698, 75.0], [101.024002, 569.0], [109.290703, 27.0], [113.024399, 254.0], [119.034698, 293.0], [125.024498, 48.0], [151.223404, 32.0], [152.802704, 31.0], [161.0457, 97.0], [179.056198, 123.0], [221.066498, 53.0], [227.003799, 38.0], [282.317596, 35.0], [295.276306, 33.0], [347.244385, 34.0], [359.125, 33.0], [394.38681, 51.0], [481.26709, 203.0], [487.727692, 32.0], [509.297485, 160.0], [669.262573, 39.0], [671.348328, 860.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(1H-Indol-3-yl)-2-pyrimidinamine (delta mass: 36.031 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087935:DOM_Interlab-LCMS_Lab26_A_Neg_MS2_rep2:scan:647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348945", "EXTRACTSCAN": "27406", "SCANS": "27406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0960000000-5b1c46e674c3ddcde843"}, "peaks": [[116.066299, 11.0], [116.071701, 475.0], [128.035294, 999.0], [165.103195, 15.0], [180.989502, 14.0], [183.1138, 70.0], [202.078796, 413.0], [203.082306, 48.0], [209.093094, 111.0], [227.103699, 157.0], [245.114304, 376.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 272.4752 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA2_HILICneg:scan:4322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348946", "EXTRACTSCAN": "27407", "SCANS": "27407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0309-9800000000-eefc9e5acd357829e5c9"}, "peaks": [[57.033298, 115.0], [59.012501, 619.0], [61.987, 197.0], [71.012497, 492.0], [72.991699, 228.0], [73.028099, 101.0], [75.007401, 393.0], [79.955902, 55.0], [85.028099, 891.0], [87.007301, 228.0], [89.023003, 166.0], [95.012398, 217.0], [96.958801, 47.0], [97.028099, 79.0], [99.0075, 251.0], [99.9244, 362.0], [100.932297, 97.0], [101.023003, 65.0], [103.002296, 132.0], [111.007301, 47.0], [113.023102, 964.0], [114.026604, 44.0], [114.932999, 41.0], [115.002296, 85.0], [115.919403, 420.0], [116.920097, 45.0], [116.9272, 999.0], [117.017998, 127.0], [117.927498, 123.0], [124.0392, 40.0], [127.038902, 42.0], [129.018005, 78.0], [131.033707, 49.0], [135.043503, 109.0], [142.9431, 62.0], [151.039307, 45.0], [170.938095, 43.0], [173.044998, 53.0], [175.024399, 165.0], [177.054703, 58.0], [179.034103, 117.0], [191.054794, 74.0], [193.034607, 89.0], [193.050293, 57.0], [194.0439, 46.0], [290.987488, 42.0], [370.868713, 101.0], [392.851196, 77.0], [412.824707, 55.0], [427.196991, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 250.159 Da; putative annotation: N/A; putative formula: C8H24N6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348947", "EXTRACTSCAN": "27408", "SCANS": "27408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9211200000-eeb86dd9746992170b64"}, "peaks": [[59.014198, 999.0], [71.014198, 215.0], [73.0298, 59.0], [85.0298, 105.0], [89.024902, 148.0], [95.014999, 34.0], [101.025299, 125.0], [113.024696, 207.0], [119.035103, 39.0], [161.048004, 51.0], [203.112106, 43.0], [221.118393, 91.0], [225.154099, 35.0], [293.724487, 29.0], [343.130798, 39.0], [369.188995, 72.0], [385.091614, 50.0], [387.199402, 93.0], [429.084503, 49.0], [429.214111, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 88.0162 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_3NEG:scan:3400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348948", "EXTRACTSCAN": "27409", "SCANS": "27409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4905000000-81c42c8054b08359631d"}, "peaks": [[71.014198, 130.0], [72.993401, 14.0], [75.009201, 81.0], [83.014198, 16.0], [85.029999, 398.0], [87.0093, 98.0], [89.024803, 25.0], [94.0383, 11.0], [95.014397, 158.0], [99.009399, 128.0], [101.024803, 11.0], [103.004303, 37.0], [110.976501, 10.0], [111.0093, 21.0], [113.025101, 749.0], [115.004402, 41.0], [117.019997, 52.0], [121.029999, 21.0], [122.038101, 192.0], [123.045898, 11.0], [129.020203, 46.0], [134.038406, 11.0], [136.053802, 15.0], [137.061707, 277.0], [150.056793, 28.0], [151.060196, 26.0], [157.015198, 20.0], [159.030594, 11.0], [173.463806, 13.0], [175.026001, 109.0], [181.051895, 111.0], [194.047806, 42.0], [195.050903, 58.0], [313.095306, 999.0], [357.085205, 188.0], [357.110504, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 650.582 Da; putative annotation: N/A; putative formula: C38H70N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.638000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348949", "EXTRACTSCAN": "27410", "SCANS": "27410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2311000900-5e28bbbba36226083956"}, "peaks": [[59.012699, 134.0], [71.012703, 54.0], [89.023399, 145.0], [101.023499, 88.0], [113.023598, 45.0], [119.034302, 64.0], [131.034607, 10.0], [143.034698, 30.0], [149.045303, 11.0], [161.045303, 52.0], [179.055893, 90.0], [180.059402, 14.0], [281.247986, 153.0], [283.264008, 20.0], [309.279388, 124.0], [311.294891, 38.0], [475.328094, 20.0], [477.342804, 69.0], [503.358612, 10.0], [505.374298, 77.0], [621.602417, 36.0], [782.654297, 33.0], [783.656616, 999.0], [829.689514, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 448.0814 Da; putative annotation: N/A; putative formula: C26H24O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:10291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348950", "EXTRACTSCAN": "27411", "SCANS": "27411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2219100000-572c5b52c65475785d59"}, "peaks": [[50.8727, 46.0], [56.305401, 47.0], [56.5173, 49.0], [59.5285, 48.0], [61.5439, 59.0], [70.804199, 45.0], [76.3834, 53.0], [91.913498, 94.0], [100.3097, 51.0], [143.363602, 53.0], [151.003601, 172.0], [172.958893, 67.0], [173.522003, 55.0], [178.998596, 138.0], [197.998901, 56.0], [203.679993, 59.0], [244.690094, 64.0], [256.237305, 55.0], [261.492706, 67.0], [271.025391, 91.0], [300.027588, 999.0], [300.998596, 198.0], [301.034607, 563.0], [302.038696, 93.0], [371.593811, 59.0], [435.029205, 60.0], [436.478699, 60.0], [463.087494, 154.0], [464.091095, 79.0], [467.067291, 63.0], [546.173279, 62.0], [622.682678, 66.0], [641.026672, 62.0], [757.730774, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 93.9163 Da; putative annotation: N/A; putative formula: H-2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.941000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:4912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348951", "EXTRACTSCAN": "27412", "SCANS": "27412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9620000000-a34f0926d803716d4256"}, "peaks": [[57.0331, 51.0], [59.012299, 332.0], [71.012199, 117.0], [72.9916, 36.0], [73.027901, 23.0], [74.023399, 14.0], [75.007202, 182.0], [79.955597, 20.0], [80.9636, 14.0], [83.012001, 14.0], [85.027901, 453.0], [85.043503, 10.0], [87.007202, 87.0], [89.022797, 77.0], [93.032898, 472.0], [95.012299, 172.0], [96.968102, 24.0], [98.999901, 14.0], [99.007103, 247.0], [101.022697, 11.0], [103.0019, 79.0], [111.006798, 18.0], [113.022697, 999.0], [115.001801, 49.0], [116.033798, 13.0], [117.017601, 111.0], [129.017502, 89.0], [135.029694, 11.0], [146.059006, 50.0], [157.012207, 30.0], [158.080597, 11.0], [166.908005, 16.0], [175.007095, 14.0], [175.023102, 192.0], [188.091095, 23.0], [208.918304, 41.0], [226.016403, 188.0], [226.929993, 23.0], [251.053894, 22.0], [268.201385, 29.0], [269.065002, 306.0], [269.14801, 14.0], [269.21051, 118.0], [269.243896, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 107.0693 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:6150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348952", "EXTRACTSCAN": "27413", "SCANS": "27413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7900000000-c25895bc89995c46d3a7"}, "peaks": [[55.017502, 10.0], [57.0331, 52.0], [59.012299, 331.0], [71.012299, 113.0], [72.9916, 31.0], [73.028, 19.0], [74.023201, 48.0], [75.007202, 221.0], [78.957497, 22.0], [80.963699, 12.0], [83.012299, 14.0], [85.0158, 10.0], [85.027901, 459.0], [87.007103, 87.0], [89.022797, 76.0], [95.012199, 152.0], [99.007103, 204.0], [103.0019, 78.0], [107.0485, 483.0], [111.006897, 18.0], [113.022697, 999.0], [115.0019, 49.0], [117.017502, 119.0], [118.967201, 13.0], [124.0056, 40.0], [126.995003, 14.0], [129.017502, 74.0], [157.012299, 34.0], [170.080307, 26.0], [175.022995, 162.0], [200.954803, 37.0], [201.023605, 44.0], [234.983093, 18.0], [265.070099, 25.0], [282.098389, 10.0], [282.248993, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 424.2492 Da; putative annotation: N/A; putative formula: C22H37N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348953", "EXTRACTSCAN": "27414", "SCANS": "27414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400010000-c85916fc0ab4bd865ba7"}, "peaks": [[55.712898, 43.0], [59.014099, 999.0], [71.014099, 245.0], [73.029701, 98.0], [85.029999, 49.0], [89.024597, 281.0], [95.014297, 42.0], [101.024803, 205.0], [113.025002, 245.0], [119.035896, 146.0], [123.718903, 36.0], [143.036301, 41.0], [159.2621, 36.0], [161.046097, 70.0], [179.057907, 48.0], [194.294403, 44.0], [233.196106, 33.0], [286.879211, 44.0], [305.966888, 41.0], [393.611206, 43.0], [543.280823, 165.0], [561.296509, 115.0], [603.17157, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 76.0154 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_60_st2a_Amb_6h_5ul_ddms2:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348954", "EXTRACTSCAN": "27415", "SCANS": "27415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9110000000-8850a4ad0d052120e435"}, "peaks": [[50.5196, 55.0], [51.910801, 55.0], [52.993698, 69.0], [54.434502, 60.0], [54.944302, 56.0], [55.017799, 109.0], [57.033501, 193.0], [59.012699, 999.0], [61.987301, 283.0], [63.961399, 55.0], [71.012703, 206.0], [72.338203, 56.0], [72.991898, 107.0], [73.028503, 114.0], [75.007599, 132.0], [79.606697, 64.0], [85.028297, 593.0], [87.007599, 150.0], [87.980301, 64.0], [89.023201, 179.0], [94.905701, 57.0], [96.9589, 302.0], [120.362396, 59.0], [129.018097, 184.0], [129.134995, 62.0], [142.997406, 83.0], [153.703796, 66.0], [169.615402, 61.0], [208.241806, 63.0], [209.065704, 464.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 64.0692 Da; putative annotation: N/A; putative formula: C6H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348955", "EXTRACTSCAN": "27416", "SCANS": "27416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-2900000000-5bb62252bdb0d8415fd8"}, "peaks": [[54.145401, 62.0], [57.157299, 55.0], [66.998596, 85.0], [68.9953, 123.0], [69.233902, 65.0], [71.640701, 64.0], [92.040703, 352.0], [92.839996, 63.0], [92.995697, 166.0], [94.162598, 65.0], [99.925301, 88.0], [103.115402, 67.0], [104.990303, 275.0], [114.939903, 190.0], [128.980698, 226.0], [132.975998, 372.0], [135.0298, 81.0], [142.9328, 109.0], [142.978699, 126.0], [155.094498, 999.0], [162.826508, 154.0], [164.824905, 189.0], [170.975998, 197.0], [173.021301, 72.0], [178.981598, 499.0], [179.985901, 70.0], [190.659103, 66.0], [198.974304, 177.0], [198.991104, 160.0], [199.125595, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 565.3259 Da; putative annotation: N/A; putative formula: C31H51NO4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348956", "EXTRACTSCAN": "27417", "SCANS": "27417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-3900300000-3d9a8bb81e770af58382"}, "peaks": [[57.0336, 32.0], [59.013, 137.0], [71.0131, 131.0], [72.992401, 35.0], [73.028603, 26.0], [75.008202, 76.0], [85.028999, 336.0], [87.008202, 35.0], [89.024101, 42.0], [92.083199, 48.0], [95.013603, 102.0], [99.008499, 84.0], [103.003403, 51.0], [107.050102, 247.0], [108.053596, 12.0], [113.024399, 676.0], [114.028, 22.0], [115.003601, 33.0], [117.019302, 45.0], [129.018997, 33.0], [133.014496, 23.0], [151.039993, 999.0], [152.043503, 76.0], [165.055695, 81.0], [175.024597, 173.0], [191.071304, 14.0], [279.123688, 193.0], [293.140015, 10.0], [411.201813, 64.0], [455.156006, 662.0], [456.159302, 156.0], [554.262573, 87.0], [555.263672, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 106.0408 Da; putative annotation: N/A; putative formula: CH7N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348957", "EXTRACTSCAN": "27418", "SCANS": "27418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-d8967a9ca91f589f32e3"}, "peaks": [[72.991699, 413.0], [88.986603, 48.0], [89.022797, 11.0], [93.032898, 18.0], [109.028099, 13.0], [122.036201, 18.0], [123.0439, 55.0], [133.028198, 127.0], [135.043793, 190.0], [137.023407, 11.0], [147.044098, 30.0], [154.025696, 11.0], [161.023193, 999.0], [165.054092, 13.0], [179.033905, 242.0], [197.044495, 268.0], [215.070908, 12.0], [229.049698, 33.0], [229.085297, 35.0], [241.049698, 40.0], [241.086105, 31.0], [285.039703, 23.0], [285.076813, 31.0], [303.050812, 32.0], [303.087189, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 158.0942 Da; putative annotation: N/A; putative formula: C8H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_65RM_BESC-845-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1023:scan:3828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348958", "EXTRACTSCAN": "27419", "SCANS": "27419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9314000000-4a48f405b5f800844f69"}, "peaks": [[52.556, 51.0], [59.013302, 999.0], [71.013397, 308.0], [72.992798, 60.0], [78.160599, 52.0], [85.029198, 73.0], [89.0243, 200.0], [94.391098, 52.0], [101.024498, 217.0], [113.024597, 174.0], [119.034897, 140.0], [152.010101, 74.0], [153.017593, 55.0], [161.045502, 67.0], [161.786606, 60.0], [227.404694, 63.0], [277.129089, 257.0], [298.169189, 61.0], [324.206696, 69.0], [337.150604, 788.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 140.0838 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348959", "EXTRACTSCAN": "27420", "SCANS": "27420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9624000000-1607065aa8cde91a32ca"}, "peaks": [[57.033699, 132.0], [59.012901, 472.0], [69.033501, 96.0], [71.012802, 242.0], [72.992203, 532.0], [73.028503, 480.0], [75.007698, 479.0], [81.033203, 93.0], [83.049202, 98.0], [85.028603, 383.0], [87.007797, 292.0], [87.043999, 135.0], [89.023399, 136.0], [95.049103, 139.0], [97.028397, 204.0], [97.064598, 90.0], [99.044296, 351.0], [101.023399, 297.0], [111.044296, 207.0], [111.0811, 98.0], [113.023499, 171.0], [113.059799, 160.0], [115.039001, 158.0], [117.018402, 143.0], [123.044701, 120.0], [125.023598, 103.0], [125.059799, 163.0], [127.039101, 151.0], [131.034302, 131.0], [137.059692, 132.0], [139.038803, 114.0], [139.075607, 149.0], [141.054901, 96.0], [151.074997, 81.0], [153.054794, 86.0], [153.091095, 85.0], [155.071106, 92.0], [161.045593, 90.0], [167.070297, 84.0], [177.039398, 98.0], [221.180298, 283.0], [245.129898, 114.0], [257.099701, 99.0], [271.113098, 96.0], [289.118988, 421.0], [297.098785, 193.0], [315.106812, 105.0], [315.145599, 147.0], [333.11499, 923.0], [333.153412, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 248.1387 Da; putative annotation: N/A; putative formula: C11H16N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_6_HILICneg:scan:12671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348960", "EXTRACTSCAN": "27421", "SCANS": "27421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-18917fe400d0c2ff9b90"}, "peaks": [[41.588902, 81.0], [45.799, 77.0], [59.014, 999.0], [73.029503, 85.0], [85.029602, 133.0], [87.244202, 73.0], [89.024696, 198.0], [91.040199, 130.0], [101.024498, 225.0], [103.040398, 172.0], [119.0354, 136.0], [126.056297, 183.0], [163.0625, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 35.9757 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348961", "EXTRACTSCAN": "27422", "SCANS": "27422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910000000-9eb6d376debba09af1f1"}, "peaks": [[71.013199, 29.0], [71.013496, 44.0], [71.013802, 42.0], [71.014099, 26.0], [82.028999, 22.0], [82.029297, 44.0], [82.029701, 67.0], [82.029999, 63.0], [82.030403, 39.0], [84.045601, 23.0], [96.9599, 27.0], [96.960403, 24.0], [116.069099, 30.0], [116.069702, 105.0], [116.070297, 354.0], [116.0709, 680.0], [116.071503, 999.0], [116.072098, 916.0], [116.072701, 570.0], [116.073303, 251.0], [116.073799, 70.0], [116.074402, 24.0], [128.033798, 33.0], [128.034393, 65.0], [128.035095, 97.0], [128.035797, 89.0], [128.036499, 55.0], [128.037201, 24.0], [130.0867, 25.0], [130.087402, 34.0], [130.088104, 28.0], [157.133301, 22.0], [157.134201, 35.0], [157.135193, 33.0], [183.111206, 22.0], [183.112396, 46.0], [183.113602, 70.0], [183.1147, 69.0], [183.115906, 43.0], [227.100906, 46.0], [227.102493, 79.0], [227.104095, 97.0], [227.105698, 72.0], [227.1073, 41.0], [245.109802, 41.0], [245.111603, 88.0], [245.113403, 139.0], [245.115295, 141.0], [245.117096, 92.0], [245.118896, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Avocadyne Acetate (delta mass: 46.0418 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_34_55_Pool_Ascentis_neg-Pool:scan:374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348962", "EXTRACTSCAN": "27423", "SCANS": "27423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0409000000-b5c668048de9212e88c7"}, "peaks": [[183.011307, 542.0], [197.027695, 23.0], [198.030502, 39.0], [253.084106, 18.0], [297.243286, 110.0], [303.189514, 19.0], [324.175903, 30.0], [325.181488, 999.0], [325.242706, 70.0], [371.015198, 53.0], [371.259491, 75.0], [371.281311, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 178.0451 Da; putative annotation: N/A; putative formula: C2H6N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B5_Hilic_neg:scan:3916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348963", "EXTRACTSCAN": "27424", "SCANS": "27424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9680000000-5c2e35b166556ebf10fa"}, "peaks": [[61.988701, 102.0], [69.030899, 13.0], [71.013901, 145.0], [73.028297, 20.0], [73.043297, 26.0], [75.008797, 228.0], [83.012299, 76.0], [85.028297, 179.0], [87.009201, 11.0], [89.023804, 288.0], [96.954597, 30.0], [97.030296, 98.0], [99.008102, 159.0], [101.024498, 176.0], [113.021797, 93.0], [115.037598, 33.0], [117.019897, 62.0], [119.029701, 75.0], [119.038101, 83.0], [121.028198, 25.0], [124.054497, 38.0], [127.039398, 34.0], [129.015396, 43.0], [141.022705, 36.0], [153.014893, 85.0], [161.047897, 87.0], [166.054596, 34.0], [168.046402, 94.0], [179.063705, 51.0], [219.051498, 56.0], [237.061203, 999.0], [257.920807, 24.0], [257.933197, 18.0], [261.061188, 37.0], [272.065094, 50.0], [274.884796, 114.0], [276.867706, 19.0], [276.885101, 57.0], [320.842194, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 237.089 Da; putative annotation: N/A; putative formula: C6H15N5O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:5_Lab_33_M_Neg_MS2_1_28_07_2021:scan:1520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348964", "EXTRACTSCAN": "27425", "SCANS": "27425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0010900000-5a9d4dfb686408c536e9"}, "peaks": [[110.033302, 276.0], [228.104599, 276.0], [244.169998, 276.0], [252.139496, 149.0], [254.082703, 149.0], [254.084396, 149.0], [254.087601, 149.0], [254.112, 149.0], [254.123398, 149.0], [256.108612, 149.0], [272.1297, 276.0], [273.125488, 276.0], [360.157013, 276.0], [372.109894, 276.0], [402.113098, 276.0], [402.123413, 276.0], [402.131592, 276.0], [402.149994, 276.0], [402.158112, 276.0], [402.168396, 425.0], [402.201111, 276.0], [404.120911, 276.0], [404.133209, 276.0], [404.139404, 425.0], [404.143494, 425.0], [404.1763, 425.0], [404.178406, 425.0], [404.188599, 276.0], [405.155487, 276.0], [448.041992, 276.0], [448.074402, 276.0], [448.083008, 276.0], [448.100311, 574.0], [448.106812, 276.0], [448.128387, 574.0], [448.134796, 999.0], [448.139191, 701.0], [448.147797, 701.0], [448.156403, 574.0], [448.1586, 574.0], [448.1651, 574.0], [448.173706, 701.0], [448.178009, 574.0], [448.186707, 574.0], [448.193207, 276.0], [448.19751, 425.0], [448.201813, 276.0], [448.206085, 276.0], [448.210388, 276.0], [448.225586, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 219.0283 Da; putative annotation: N/A; putative formula: C9H5N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:1048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348965", "EXTRACTSCAN": "27426", "SCANS": "27426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7119000000-45e4547751e918d35fb4"}, "peaks": [[78.957497, 479.0], [96.967903, 338.0], [111.018402, 42.0], [124.0056, 58.0], [138.978302, 33.0], [150.978104, 31.0], [166.016403, 11.0], [186.863495, 14.0], [192.9888, 21.0], [210.999207, 101.0], [280.020294, 45.0], [323.026489, 999.0], [324.0289, 19.0], [448.104095, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 232.2062 Da; putative annotation: N/A; putative formula: C14H24N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_A_Nov_m31:scan:1228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348966", "EXTRACTSCAN": "27427", "SCANS": "27427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9330200000-ae4018aec7a37b15c78d"}, "peaks": [[59.008701, 100.0], [68.989799, 60.0], [69.617203, 178.0], [71.008499, 98.0], [72.988197, 77.0], [78.954803, 999.0], [79.953102, 169.0], [80.961502, 105.0], [89.021896, 171.0], [94.993401, 82.0], [96.959297, 541.0], [96.968697, 555.0], [99.007797, 107.0], [109.064796, 80.0], [112.985199, 141.0], [118.940804, 87.0], [123.080299, 102.0], [124.006699, 41.0], [135.029907, 92.0], [140.011398, 46.0], [142.997696, 242.0], [152.995193, 309.0], [154.998001, 44.0], [171.005402, 36.0], [173.008499, 76.0], [175.112595, 38.0], [177.128006, 37.0], [189.127808, 33.0], [221.002502, 34.0], [221.117798, 101.0], [223.170593, 33.0], [233.002502, 39.0], [236.996597, 41.0], [257.002808, 75.0], [274.993713, 41.0], [279.232391, 333.0], [280.235992, 41.0], [281.0224, 33.0], [281.249298, 167.0], [283.264008, 189.0], [291.196289, 68.0], [296.617493, 144.0], [311.295197, 37.0], [333.206604, 46.0], [477.213593, 758.0], [478.219208, 195.0], [479.224396, 44.0], [505.331207, 122.0], [507.209106, 143.0], [507.280792, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-2-Benzopyran-7-butanoic acid, 6,8-dihydroxy-.alpha.,.gamma.-dimethoxy-3-methyl-1-oxo-, methyl ester (delta mass: 288.0665 Da; putative annotation: N/A; putative formula: C14H13N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_RG11_01_3014:scan:350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348967", "EXTRACTSCAN": "27428", "SCANS": "27428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0079000000-82ef16014646386530c0"}, "peaks": [[149.023407, 17.0], [213.053406, 121.0], [215.034103, 78.0], [217.046005, 12.0], [217.064301, 14.0], [227.035294, 85.0], [228.046707, 23.0], [255.028595, 146.0], [257.042786, 16.0], [272.030792, 12.0], [273.035889, 30.0], [287.058197, 136.0], [288.062592, 40.0], [289.07251, 129.0], [319.080505, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-Acetyl-2-O-((2E)-3-(4-hydroxyphenyl)prop-2-enoyl)hexopyranose (delta mass: 368.1027 Da; putative annotation: N/A; putative formula: C17H21O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_BG5_01_3283:scan:194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348968", "EXTRACTSCAN": "27429", "SCANS": "27429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0931000000-c70c5a8922029f0c246f"}, "peaks": [[96.164299, 11.0], [113.025101, 35.0], [117.033501, 21.0], [119.049202, 55.0], [145.029007, 999.0], [159.044098, 12.0], [161.051895, 16.0], [163.038895, 136.0], [185.060394, 33.0], [187.039001, 142.0], [201.056198, 43.0], [205.049301, 15.0], [217.040802, 15.0], [229.051605, 317.0], [259.070801, 19.0], [265.069305, 12.0], [271.070099, 14.0], [289.073792, 64.0], [307.083496, 53.0], [349.088501, 35.0], [353.79541, 14.0], [367.102997, 190.0], [368.102112, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 48.0092 Da; putative annotation: N/A; putative formula: C3N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Pre:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348969", "EXTRACTSCAN": "27430", "SCANS": "27430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9500000000-2964611b08207d1560cc"}, "peaks": [[59.0131, 277.0], [60.016499, 68.0], [61.0173, 30.0], [71.013199, 152.0], [72.016602, 74.0], [72.9925, 24.0], [73.017601, 10.0], [78.958504, 126.0], [85.029099, 30.0], [87.008202, 36.0], [88.011703, 15.0], [88.987503, 40.0], [89.024002, 341.0], [90.027298, 132.0], [91.028198, 67.0], [91.914299, 13.0], [92.927597, 20.0], [96.969299, 999.0], [101.024101, 106.0], [102.027496, 57.0], [103.003403, 14.0], [103.028397, 19.0], [113.0242, 93.0], [114.027496, 69.0], [115.028503, 12.0], [118.022697, 12.0], [119.034599, 80.0], [120.038002, 49.0], [121.039101, 23.0], [131.034897, 24.0], [131.045898, 57.0], [161.045395, 26.0], [162.048798, 60.0], [164.927002, 23.0], [179.055801, 124.0], [180.059296, 332.0], [181.060196, 140.0], [181.071396, 73.0], [193.035095, 74.0], [226.065201, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Purpactin A (delta mass: 67.9876 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:3800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348970", "EXTRACTSCAN": "27431", "SCANS": "27431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2913000000-cc181e8070d97d7cda66"}, "peaks": [[50.570801, 11.0], [59.012402, 273.0], [75.686203, 16.0], [77.597603, 14.0], [104.3069, 15.0], [107.048798, 18.0], [126.999802, 98.0], [135.044006, 999.0], [150.359299, 15.0], [172.542206, 17.0], [185.190094, 16.0], [191.107697, 52.0], [203.032104, 51.0], [216.6418, 19.0], [260.99649, 18.0], [276.908112, 45.0], [294.127899, 23.0], [309.149902, 296.0], [321.112488, 23.0], [323.128387, 24.0], [344.896606, 38.0], [353.140106, 36.0], [413.161194, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 538.2043 Da; putative annotation: N/A; putative formula: C39H26N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12b:scan:6589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348971", "EXTRACTSCAN": "27432", "SCANS": "27432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9400000000-6b0f239bacb7da8bd4a4"}, "peaks": [[58.0042, 11.0], [59.012199, 999.0], [71.012199, 359.0], [72.991402, 18.0], [73.027802, 229.0], [83.012398, 90.0], [85.027802, 35.0], [87.007004, 20.0], [88.986603, 14.0], [89.022697, 101.0], [95.012199, 11.0], [96.958702, 21.0], [97.027901, 12.0], [101.022797, 380.0], [101.029503, 17.0], [113.022903, 136.0], [116.316498, 10.0], [119.033302, 44.0], [119.5355, 10.0], [125.022598, 21.0], [131.033798, 49.0], [141.015305, 30.0], [143.033401, 44.0], [147.782593, 10.0], [149.0439, 28.0], [155.033096, 15.0], [156.950394, 12.0], [160.943298, 10.0], [161.044205, 74.0], [189.016296, 10.0], [363.07251, 17.0], [534.225525, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 164.6049 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.661000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:4994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348972", "EXTRACTSCAN": "27433", "SCANS": "27433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-7af4e5ae00a527a2eb69"}, "peaks": [[40.9991, 27.0], [43.016602, 40.0], [44.017799, 13.0], [44.998501, 54.0], [55.0228, 13.0], [58.002899, 13.0], [59.0112, 301.0], [60.018398, 13.0], [61.015499, 13.0], [69.035202, 13.0], [70.797798, 40.0], [71.010803, 533.0], [72.016296, 13.0], [73.027603, 999.0], [74.035004, 13.0], [75.034798, 13.0], [79.027199, 27.0], [81.032402, 54.0], [83.0103, 213.0], [85.027603, 40.0], [87.008698, 54.0], [89.0233, 647.0], [90.026001, 13.0], [90.2808, 13.0], [91.0261, 40.0], [95.008102, 54.0], [97.028297, 376.0], [98.033203, 13.0], [99.044601, 27.0], [101.022202, 689.0], [101.968002, 13.0], [103.026604, 27.0], [112.675903, 13.0], [113.023697, 236.0], [115.0392, 91.0], [117.048103, 13.0], [119.031502, 171.0], [121.043999, 13.0], [122.514198, 13.0], [125.025101, 40.0], [131.033997, 54.0], [133.034805, 13.0], [143.032501, 54.0], [145.0345, 13.0], [149.047699, 27.0], [155.031097, 12.0], [161.0466, 81.0], [179.057205, 40.0], [221.069, 54.0], [283.277588, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 118.387 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:1871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348973", "EXTRACTSCAN": "27434", "SCANS": "27434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9103000000-6bf92d160b37abc330d9"}, "peaks": [[78.957497, 999.0], [96.967903, 426.0], [135.029404, 157.0], [138.977997, 23.0], [150.9785, 55.0], [192.988998, 25.0], [210.999405, 85.0], [347.037506, 475.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-LYXOSE (delta mass: 46.0054 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348974", "EXTRACTSCAN": "27435", "SCANS": "27435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9700000000-c7a27e1907bca6dd91a6"}, "peaks": [[52.224098, 79.0], [57.264198, 84.0], [59.012001, 86.0], [59.013199, 999.0], [64.805702, 81.0], [65.4132, 106.0], [69.529099, 79.0], [71.013298, 476.0], [73.550697, 90.0], [75.008301, 581.0], [75.871498, 88.0], [78.958603, 108.0], [80.964699, 170.0], [81.702698, 90.0], [84.370796, 89.0], [85.029099, 125.0], [87.0084, 155.0], [89.024101, 914.0], [91.914299, 85.0], [95.628403, 100.0], [96.960403, 110.0], [96.969498, 113.0], [99.008202, 92.0], [101.0242, 80.0], [106.631798, 87.0], [109.029404, 100.0], [109.5, 100.0], [111.345596, 91.0], [112.992798, 91.0], [113.024399, 114.0], [117.959297, 100.0], [125.0242, 700.0], [129.019196, 314.0], [136.469604, 94.0], [140.951294, 141.0], [145.0159, 99.0], [149.045197, 93.0], [149.180405, 101.0], [151.060806, 108.0], [151.376999, 108.0], [152.895004, 313.0], [153.019302, 171.0], [159.030304, 93.0], [163.695099, 92.0], [164.741806, 96.0], [169.238205, 85.0], [171.592804, 97.0], [177.750793, 91.0], [184.676498, 95.0], [195.051102, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 184.0373 Da; putative annotation: N/A; putative formula: C8H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348975", "EXTRACTSCAN": "27436", "SCANS": "27436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0909-9407000000-6e10a255e6781f5c79c1"}, "peaks": [[58.982498, 31.0], [59.012501, 746.0], [69.661697, 49.0], [69.665901, 132.0], [71.012497, 473.0], [73.027901, 48.0], [83.012604, 36.0], [85.028099, 155.0], [85.064598, 27.0], [87.007301, 45.0], [89.023102, 371.0], [95.048798, 50.0], [96.779999, 40.0], [101.023102, 258.0], [113.022903, 131.0], [113.059097, 155.0], [116.502197, 28.0], [119.033501, 136.0], [125.058998, 32.0], [139.038498, 52.0], [143.033905, 66.0], [155.070206, 73.0], [161.044403, 148.0], [179.054398, 84.0], [182.875595, 34.0], [227.997803, 30.0], [317.123901, 999.0], [319.104614, 65.0], [319.139801, 128.0], [363.092407, 546.0], [363.130707, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 577.3627 Da; putative annotation: N/A; putative formula: C33H47N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "752.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348976", "EXTRACTSCAN": "27437", "SCANS": "27437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-9830700000-5850a286b5c7797a71b5"}, "peaks": [[57.0336, 37.0], [59.013, 179.0], [71.0131, 145.0], [72.992401, 44.0], [73.028702, 27.0], [75.008003, 205.0], [85.028999, 364.0], [87.008301, 66.0], [87.044701, 10.0], [89.024002, 58.0], [92.079201, 14.0], [92.085403, 34.0], [95.013496, 91.0], [96.959801, 82.0], [99.008499, 162.0], [103.003403, 60.0], [112.985497, 22.0], [113.024399, 724.0], [114.027603, 32.0], [115.003502, 41.0], [117.019302, 73.0], [122.037201, 133.0], [129.019302, 54.0], [135.045105, 156.0], [139.003296, 10.0], [157.014496, 12.0], [175.024704, 164.0], [247.169998, 113.0], [290.152405, 98.0], [291.160004, 406.0], [292.163391, 46.0], [305.174805, 23.0], [367.158691, 78.0], [405.191986, 27.0], [467.1922, 999.0], [468.194611, 252.0], [481.207214, 43.0], [482.211212, 19.0], [566.296997, 125.0], [567.300903, 33.0], [610.286926, 33.0], [752.391418, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TRICARBALLYLIC ACID (delta mass: 4.0305 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:6730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348977", "EXTRACTSCAN": "27438", "SCANS": "27438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9200000000-5b95dca6aaba35735ae3"}, "peaks": [[39.021801, 27.0], [59.009998, 212.0], [60.2668, 27.0], [63.017399, 31.0], [65.996002, 27.0], [68.820602, 31.0], [69.031799, 999.0], [70.192596, 27.0], [70.474297, 27.0], [71.011002, 156.0], [83.009399, 27.0], [85.030602, 31.0], [85.933701, 27.0], [86.778702, 27.0], [87.042, 668.0], [87.777802, 27.0], [88.615898, 27.0], [90.969101, 27.0], [92.017601, 27.0], [92.955597, 27.0], [96.961197, 27.0], [97.992203, 31.0], [101.006104, 27.0], [108.013603, 27.0], [111.991798, 27.0], [113.021896, 156.0], [119.012901, 27.0], [131.035706, 62.0], [134.737503, 27.0], [135.042694, 62.0], [151.000198, 27.0], [157.015305, 125.0], [160.972397, 27.0], [178.802597, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 146.0483 Da; putative annotation: N/A; putative formula: C8H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_6:scan:486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348978", "EXTRACTSCAN": "27439", "SCANS": "27439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9622000000-252c5cc137b9ca4f1c7e"}, "peaks": [[57.0336, 129.0], [59.012901, 834.0], [69.033897, 138.0], [71.012703, 534.0], [73.028503, 194.0], [75.007698, 79.0], [78.958099, 132.0], [80.964203, 154.0], [81.033699, 133.0], [83.013, 209.0], [83.048897, 83.0], [85.028503, 463.0], [87.007797, 185.0], [89.023499, 505.0], [91.745399, 69.0], [97.028397, 191.0], [99.044403, 139.0], [101.023399, 430.0], [109.028297, 96.0], [110.023201, 77.0], [111.007698, 121.0], [111.044098, 119.0], [112.039299, 149.0], [113.023697, 249.0], [113.652603, 73.0], [123.044098, 128.0], [124.039001, 86.0], [125.0233, 169.0], [125.060303, 145.0], [127.038902, 158.0], [131.033905, 130.0], [136.039795, 248.0], [138.055099, 97.0], [139.039505, 73.0], [141.457397, 77.0], [150.055099, 79.0], [163.060699, 89.0], [177.076508, 99.0], [178.085297, 88.0], [188.073395, 76.0], [221.129303, 105.0], [225.609802, 152.0], [247.108795, 202.0], [258.408112, 78.0], [265.119904, 446.0], [280.95929, 79.0], [290.135406, 93.0], [296.708191, 79.0], [309.067291, 122.0], [309.107086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 58.0049 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084495:GNPS00006_E4_n:scan:25", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348979", "EXTRACTSCAN": "27440", "SCANS": "27440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-65c88fed9b0cebd22f18"}, "peaks": [[75.007301, 52.0], [144.044403, 123.0], [145.0522, 250.0], [146.023804, 30.0], [148.039597, 35.0], [158.950104, 452.0], [158.960602, 36.0], [159.031799, 27.0], [160.039505, 59.0], [160.075806, 10.0], [161.047104, 162.0], [161.052902, 10.0], [162.050903, 12.0], [176.970901, 55.0], [188.034897, 38.0], [189.042404, 999.0], [190.045593, 49.0], [204.066101, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 119.4258 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.438000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-S5-0803-NEG:scan:3958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348980", "EXTRACTSCAN": "27441", "SCANS": "27441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7819000000-26fa1fd27e13f16e7930"}, "peaks": [[78.959602, 440.0], [78.970596, 63.0], [96.969902, 369.0], [135.031204, 319.0], [136.033005, 373.0], [138.976898, 101.0], [150.979202, 87.0], [151.987503, 93.0], [210.998093, 154.0], [348.043488, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 174.9365 Da; putative annotation: N/A; putative formula: H2NO6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:3164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348981", "EXTRACTSCAN": "27442", "SCANS": "27442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9613000000-751201e0d7a50069099c"}, "peaks": [[58.0051, 25.0], [59.012798, 956.0], [60.016201, 28.0], [61.987301, 39.0], [71.012802, 587.0], [73.028397, 46.0], [85.028603, 62.0], [87.007599, 42.0], [89.023399, 999.0], [90.026802, 30.0], [99.924698, 45.0], [100.932503, 36.0], [101.023399, 563.0], [102.026497, 24.0], [111.031303, 45.0], [113.023499, 288.0], [115.039001, 40.0], [115.919601, 85.0], [116.928001, 28.0], [119.024902, 29.0], [119.034103, 498.0], [120.037598, 25.0], [131.033997, 54.0], [143.034897, 40.0], [146.059601, 28.0], [149.044693, 22.0], [161.045105, 31.0], [164.071701, 77.0], [169.0737, 67.0], [174.955093, 29.0], [176.034302, 25.0], [179.056107, 24.0], [180.065903, 73.0], [202.086594, 30.0], [208.097, 82.0], [209.950195, 32.0], [221.829895, 33.0], [222.076996, 26.0], [238.072693, 45.0], [244.094604, 25.0], [259.965912, 55.0], [261.979797, 49.0], [277.977112, 37.0], [280.118805, 33.0], [305.969696, 49.0], [323.134888, 614.0], [323.98349, 115.0], [324.021912, 27.0], [324.104309, 277.0], [324.141815, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU115455 4-Phenylphenol (delta mass: 111.9772 Da; putative annotation: N/A; putative formula: C8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE75:scan:4566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348982", "EXTRACTSCAN": "27443", "SCANS": "27443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9200000000-d07efb2ecd662fe93ed8"}, "peaks": [[52.598202, 15.0], [55.1427, 16.0], [57.081902, 15.0], [60.421902, 14.0], [65.002998, 16.0], [67.163696, 14.0], [76.593803, 17.0], [76.698196, 14.0], [83.510597, 15.0], [86.841301, 17.0], [86.940903, 15.0], [91.018898, 762.0], [91.022102, 37.0], [93.0345, 999.0], [97.616302, 17.0], [104.771896, 15.0], [128.936493, 15.0], [135.008804, 184.0], [141.071304, 25.0], [143.050293, 22.0], [153.019104, 68.0], [169.065704, 105.0], [191.991302, 18.0], [211.9646, 21.0], [211.976593, 19.0], [213.055695, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 162.0502 Da; putative annotation: N/A; putative formula: C2H6N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0292_2:scan:2068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348983", "EXTRACTSCAN": "27444", "SCANS": "27444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-efe221811321d7e7d66d"}, "peaks": [[51.085701, 10.0], [55.993401, 11.0], [58.946301, 14.0], [61.987099, 19.0], [64.305702, 11.0], [68.994499, 74.0], [70.028603, 115.0], [72.43, 10.0], [78.037903, 10.0], [82.028503, 41.0], [82.0457, 12.0], [84.007896, 24.0], [101.676102, 11.0], [104.030296, 11.0], [112.984398, 247.0], [114.018501, 180.0], [125.0392, 762.0], [125.044701, 20.0], [126.014297, 10.0], [126.018501, 369.0], [126.035599, 999.0], [126.041298, 22.0], [126.043602, 20.0], [126.061302, 13.0], [140.034195, 18.0], [143.050003, 49.0], [144.029007, 210.0], [144.046097, 74.0], [144.926804, 11.0], [145.030304, 42.0], [151.0186, 27.0], [152.015198, 19.0], [169.029404, 110.0], [170.025696, 164.0], [172.7789, 11.0], [179.361404, 11.0], [184.666901, 10.0], [187.039993, 98.0], [188.036301, 128.0], [216.382004, 15.0], [230.645401, 11.0], [249.699005, 13.0], [251.820694, 12.0], [270.421112, 11.0], [296.056488, 79.0], [297.053314, 101.0], [302.716888, 14.0], [314.06781, 79.0], [315.064514, 100.0], [332.078186, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RESORCINOL MONOACETATE (delta mass: 122.0941 Da; putative annotation: N/A; putative formula: C6H10N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:2215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348984", "EXTRACTSCAN": "27445", "SCANS": "27445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ea-1290000000-15e60f4a729bae31fceb"}, "peaks": [[57.0336, 52.0], [59.012699, 64.0], [73.028603, 42.0], [92.994904, 54.0], [95.049202, 202.0], [99.007797, 634.0], [117.0186, 58.0], [123.044296, 47.0], [151.039307, 53.0], [161.060501, 47.0], [173.117599, 595.0], [174.120895, 74.0], [185.096802, 46.0], [187.0755, 58.0], [187.112396, 143.0], [189.092102, 43.0], [189.127396, 46.0], [201.091705, 45.0], [203.071198, 45.0], [203.107605, 77.0], [203.1436, 112.0], [205.123398, 58.0], [213.128098, 71.0], [213.149994, 55.0], [215.107498, 62.0], [229.086395, 170.0], [229.123199, 209.0], [229.160095, 84.0], [231.067093, 105.0], [231.102707, 300.0], [231.139008, 999.0], [231.176498, 54.0], [232.038406, 60.0], [232.0746, 45.0], [232.141602, 132.0], [232.984207, 57.0], [245.118896, 41.0], [254.986206, 261.0], [257.082397, 40.0], [257.118286, 52.0], [257.155914, 43.0], [258.0177, 47.0], [258.053802, 42.0], [258.089691, 144.0], [259.089996, 45.0], [273.040985, 98.0], [273.077515, 150.0], [273.113495, 408.0], [273.149506, 584.0], [273.184601, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 48.0212 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:6006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348985", "EXTRACTSCAN": "27446", "SCANS": "27446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0109100000-d19f7a58028fafcc1062"}, "peaks": [[148.750595, 24.0], [166.062302, 15.0], [173.530304, 35.0], [173.550507, 69.0], [179.070496, 18.0], [181.0858, 52.0], [306.731812, 10.0], [343.042389, 12.0], [343.061798, 11.0], [343.139008, 999.0], [344.142212, 68.0], [357.156097, 51.0], [360.049988, 21.0], [361.055511, 19.0], [361.166199, 15.0], [475.195892, 117.0], [476.200897, 25.0], [477.233002, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 58.0415 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:1314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348986", "EXTRACTSCAN": "27447", "SCANS": "27447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-2930000000-2427315c6b16d9ead9ba"}, "peaks": [[57.033401, 94.0], [59.012699, 216.0], [69.4067, 53.0], [72.917297, 64.0], [92.995102, 92.0], [93.033401, 636.0], [95.0494, 69.0], [96.527603, 78.0], [97.028198, 139.0], [109.028, 130.0], [111.664597, 58.0], [119.049103, 83.0], [121.028603, 728.0], [121.065102, 139.0], [121.100998, 103.0], [122.036697, 60.0], [123.043999, 121.0], [123.080101, 147.0], [135.079803, 54.0], [136.051804, 104.0], [137.023407, 233.0], [137.059998, 101.0], [137.095993, 112.0], [139.075699, 95.0], [147.079895, 170.0], [150.031296, 160.0], [151.039307, 104.0], [165.019104, 483.0], [165.055405, 402.0], [165.091095, 929.0], [165.126999, 80.0], [191.069595, 82.0], [209.009399, 325.0], [209.044693, 258.0], [209.081802, 999.0], [209.117706, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE40 (delta mass: 94.0781 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A7_571:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348987", "EXTRACTSCAN": "27448", "SCANS": "27448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3970000000-b2182cb182f841e1d031"}, "peaks": [[57.0336, 23.0], [59.012901, 248.0], [61.546001, 19.0], [69.033798, 23.0], [71.013, 80.0], [85.0289, 18.0], [89.023697, 36.0], [95.0495, 40.0], [109.065804, 29.0], [111.081299, 54.0], [121.065903, 25.0], [123.081001, 30.0], [125.097, 55.0], [132.688202, 18.0], [137.097, 211.0], [147.081406, 29.0], [149.097107, 263.0], [155.107697, 54.0], [155.662994, 16.0], [161.108505, 21.0], [165.091705, 27.0], [167.107498, 254.0], [173.096603, 37.0], [179.108093, 34.0], [183.102707, 44.0], [185.118103, 59.0], [191.107498, 60.0], [225.007294, 22.0], [245.139206, 999.0], [245.176498, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 402.3535 Da; putative annotation: N/A; putative formula: C26H47N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_2_NEG_C18:scan:12204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348988", "EXTRACTSCAN": "27449", "SCANS": "27449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6900100000-8480fbe7081fbef503bb"}, "peaks": [[53.389999, 36.0], [57.034302, 97.0], [59.013599, 350.0], [71.014, 95.0], [75.008499, 314.0], [85.029198, 498.0], [86.0326, 67.0], [87.008598, 123.0], [89.0243, 81.0], [95.013496, 118.0], [99.0084, 257.0], [103.003601, 89.0], [105.135498, 44.0], [113.0242, 999.0], [114.027702, 163.0], [115.003998, 80.0], [117.018997, 129.0], [129.019302, 63.0], [135.044907, 465.0], [136.048492, 158.0], [167.701508, 43.0], [175.024704, 167.0], [176.027893, 69.0], [176.246094, 41.0], [178.287292, 111.0], [211.299896, 44.0], [253.304092, 44.0], [279.23291, 39.0], [387.324402, 153.0], [402.347687, 222.0], [406.381714, 48.0], [498.47879, 46.0], [542.471008, 72.0], [560.478271, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 9.9843 Da; putative annotation: N/A; putative formula: C15H24N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "143.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B5:scan:74", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348989", "EXTRACTSCAN": "27450", "SCANS": "27450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-84b72fe03182b19686b8"}, "peaks": [[55.018299, 12.0], [57.033901, 57.0], [59.013199, 999.0], [60.016602, 21.0], [60.9865, 33.0], [69.034103, 49.0], [71.013298, 145.0], [71.049698, 127.0], [72.992599, 20.0], [73.028999, 31.0], [75.0084, 21.0], [81.034103, 26.0], [83.013603, 15.0], [83.049896, 27.0], [85.029198, 143.0], [87.0084, 80.0], [87.044899, 47.0], [95.050003, 14.0], [96.992996, 14.0], [97.029297, 53.0], [97.065697, 87.0], [99.044998, 484.0], [99.081299, 73.0], [101.001999, 22.0], [101.0242, 44.0], [113.024803, 16.0], [115.040199, 62.0], [125.024597, 30.0], [125.060799, 88.0], [143.035095, 162.0], [143.071304, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ROSMARINIC ACID (delta mass: 142.0269 Da; putative annotation: N/A; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:1984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348990", "EXTRACTSCAN": "27451", "SCANS": "27451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-a4352a88bca0003df57f"}, "peaks": [[99.0075, 30.0], [133.028107, 27.0], [135.0439, 191.0], [159.029007, 161.0], [161.023407, 999.0], [179.034103, 247.0], [219.028702, 18.0], [251.056305, 25.0], [339.072205, 141.0], [501.102295, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 78.0479 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B12_106:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348991", "EXTRACTSCAN": "27452", "SCANS": "27452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9560000000-5f536b5b3c9b686b12b1"}, "peaks": [[52.492599, 13.0], [55.018299, 18.0], [56.863201, 12.0], [59.0103, 26.0], [59.013302, 531.0], [66.541702, 15.0], [71.009804, 26.0], [71.013397, 297.0], [71.684097, 14.0], [73.028999, 30.0], [77.002998, 14.0], [83.013199, 26.0], [85.029198, 82.0], [89.0242, 352.0], [91.891502, 16.0], [101.0243, 311.0], [105.029198, 13.0], [113.024597, 107.0], [117.647202, 13.0], [119.034897, 190.0], [138.888901, 13.0], [143.034897, 45.0], [161.045593, 46.0], [179.055405, 82.0], [237.0979, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 524.2828 Da; putative annotation: N/A; putative formula: C37H36N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348992", "EXTRACTSCAN": "27453", "SCANS": "27453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9500104000-2e82243b0e3c1f6e931c"}, "peaks": [[52.9333, 25.0], [59.012901, 835.0], [71.0131, 393.0], [71.479301, 30.0], [71.482597, 41.0], [72.9925, 40.0], [73.028999, 52.0], [77.8759, 25.0], [83.013298, 33.0], [85.028999, 102.0], [87.008301, 28.0], [89.024002, 427.0], [99.008202, 32.0], [101.024101, 374.0], [112.951202, 26.0], [113.0242, 225.0], [119.034897, 182.0], [121.903702, 31.0], [125.024696, 46.0], [133.211395, 27.0], [143.035095, 96.0], [161.045593, 57.0], [179.055603, 159.0], [221.067596, 46.0], [238.252396, 30.0], [319.213013, 69.0], [463.256012, 35.0], [481.266113, 285.0], [544.648621, 41.0], [643.317688, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 188.1939 Da; putative annotation: N/A; putative formula: C15H24O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B1_183:scan:2149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348993", "EXTRACTSCAN": "27454", "SCANS": "27454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kft-9505000000-0e486932766f17331fa0"}, "peaks": [[55.0182, 77.0], [57.033798, 39.0], [58.005299, 11.0], [59.010101, 20.0], [59.0131, 525.0], [71.013298, 346.0], [72.992599, 31.0], [73.0289, 196.0], [83.013397, 112.0], [85.029099, 215.0], [86.000397, 16.0], [87.008301, 26.0], [89.024002, 79.0], [95.013702, 17.0], [99.008598, 66.0], [101.0243, 695.0], [101.029602, 11.0], [109.594498, 11.0], [113.024399, 137.0], [119.034897, 24.0], [135.382706, 10.0], [143.035095, 18.0], [159.029907, 23.0], [161.045502, 96.0], [222.646393, 11.0], [227.201904, 11.0], [347.243988, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 74.0572 Da; putative annotation: N/A; putative formula: CH6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_505:scan:7810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348994", "EXTRACTSCAN": "27455", "SCANS": "27455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vi-5900000000-7a8d9c206a7431d2b913"}, "peaks": [[50.608101, 36.0], [66.526604, 44.0], [67.018501, 82.0], [67.7519, 46.0], [79.9571, 999.0], [85.617302, 43.0], [86.9245, 46.0], [91.055199, 167.0], [91.911499, 53.0], [93.034302, 96.0], [93.5541, 46.0], [96.959999, 63.0], [109.215897, 56.0], [112.059799, 44.0], [116.581802, 40.0], [117.0345, 144.0], [119.050301, 847.0], [121.029602, 541.0], [126.592598, 54.0], [133.066101, 89.0], [135.044998, 165.0], [136.016098, 60.0], [145.028793, 44.0], [161.025299, 50.0], [163.040207, 407.0], [177.055496, 70.0], [183.012207, 326.0], [220.152496, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 211.0844 Da; putative annotation: N/A; putative formula: C10H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4386", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348995", "EXTRACTSCAN": "27456", "SCANS": "27456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-9500000000-4abdb6b3dd6ee98edfbe"}, "peaks": [[57.0331, 58.0], [59.012501, 349.0], [71.012497, 116.0], [72.991699, 63.0], [75.007401, 93.0], [80.049103, 999.0], [85.028, 470.0], [87.007202, 64.0], [89.023003, 97.0], [91.804497, 50.0], [95.012299, 147.0], [96.699303, 52.0], [99.007202, 148.0], [103.002403, 69.0], [113.023102, 536.0], [124.039101, 181.0], [166.086395, 698.0], [175.023102, 57.0], [177.6427, 60.0], [198.252396, 55.0], [210.077194, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 100.0158 Da; putative annotation: N/A; putative formula: C4H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348996", "EXTRACTSCAN": "27457", "SCANS": "27457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-b23308961cbd1631eefd"}, "peaks": [[59.012402, 88.0], [59.253799, 91.0], [70.887001, 85.0], [71.012604, 142.0], [72.992104, 96.0], [75.007401, 999.0], [78.957901, 123.0], [79.9561, 167.0], [80.963699, 362.0], [85.028099, 129.0], [87.007698, 109.0], [96.058197, 99.0], [96.958397, 116.0], [99.007301, 118.0], [113.022697, 159.0], [140.672501, 104.0], [147.986496, 124.0], [265.054199, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 756.5389 Da; putative annotation: N/A; putative formula: C42H76O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "935.595000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F4_Cucumber:scan:4101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348997", "EXTRACTSCAN": "27458", "SCANS": "27458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-4391000000-c76591eb6925132fd22a"}, "peaks": [[55.018398, 11.0], [59.013302, 314.0], [71.013199, 245.0], [72.9925, 16.0], [73.0289, 36.0], [75.008499, 14.0], [83.013702, 38.0], [85.029099, 69.0], [87.008499, 40.0], [89.024399, 230.0], [95.013603, 24.0], [97.029503, 16.0], [99.008499, 22.0], [100.960899, 13.0], [101.024597, 223.0], [111.044701, 25.0], [113.024803, 204.0], [119.035202, 97.0], [124.016098, 20.0], [125.024498, 98.0], [131.035294, 14.0], [143.0354, 80.0], [161.046707, 53.0], [179.056, 42.0], [235.081497, 48.0], [239.203201, 999.0], [247.080994, 20.0], [253.094498, 38.0], [253.220001, 22.0], [255.236099, 25.0], [269.250488, 899.0], [379.122192, 68.0], [397.131989, 259.0], [415.146393, 80.0], [619.335388, 36.0], [637.344421, 22.0], [667.398682, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 460.2005 Da; putative annotation: N/A; putative formula: C20H28N8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348998", "EXTRACTSCAN": "27459", "SCANS": "27459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4910000000-05f738db75a98be57eeb"}, "peaks": [[53.369999, 83.0], [59.012299, 154.0], [63.935902, 79.0], [65.154602, 68.0], [67.280296, 86.0], [71.012398, 250.0], [79.553497, 80.0], [89.023003, 203.0], [101.023003, 180.0], [113.023102, 176.0], [128.061996, 80.0], [129.641006, 90.0], [131.070297, 999.0], [135.494293, 108.0], [161.080902, 93.0], [163.404495, 85.0], [179.055893, 109.0], [219.1745, 80.0], [260.633087, 83.0], [284.587189, 110.0], [363.153412, 117.0], [395.4935, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 176.0688 Da; putative annotation: Methyl beta-D-galactoside CollisionEnergy:102040; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab19_M_Neg_MS2_rep1:scan:281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017348999", "EXTRACTSCAN": "27460", "SCANS": "27460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9871110000-c8cc50c944926f06f7be"}, "peaks": [[59.013802, 180.0], [61.755402, 36.0], [71.013802, 262.0], [72.993103, 40.0], [73.029503, 106.0], [74.589302, 37.0], [75.008797, 37.0], [78.959, 179.0], [83.013802, 53.0], [85.029404, 142.0], [87.008797, 60.0], [88.988098, 73.0], [89.024399, 340.0], [95.013802, 38.0], [96.960098, 319.0], [96.969597, 79.0], [97.029503, 42.0], [99.008904, 51.0], [101.024399, 311.0], [110.9758, 119.0], [113.024498, 346.0], [115.0401, 42.0], [116.928596, 66.0], [119.035004, 170.0], [125.024498, 48.0], [127.0401, 42.0], [129.019302, 39.0], [131.034897, 51.0], [143.035004, 73.0], [145.050705, 40.0], [149.045807, 52.0], [161.045502, 136.0], [163.061096, 52.0], [177.076904, 54.0], [179.056305, 78.0], [193.071701, 142.0], [201.070908, 381.0], [202.074005, 51.0], [202.078796, 999.0], [203.082108, 92.0], [203.087097, 146.0], [228.574707, 88.0], [230.103394, 45.0], [309.119385, 50.0], [337.113312, 37.0], [339.1297, 48.0], [355.124603, 193.0], [471.171906, 275.0], [517.137329, 58.0], [517.179016, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 92.1201 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_502:scan:6310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349000", "EXTRACTSCAN": "27461", "SCANS": "27461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-6900000000-3c2e2b1f6de4f0f8d582"}, "peaks": [[65.0028, 15.0], [65.0392, 150.0], [67.018402, 61.0], [81.034401, 29.0], [83.050003, 37.0], [91.018799, 630.0], [109.029503, 999.0], [135.008896, 175.0], [153.019501, 101.0], [159.045303, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 280.1675 Da; putative annotation: N/A; putative formula: C16H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-NEB24b:scan:6810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349001", "EXTRACTSCAN": "27462", "SCANS": "27462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-fb8d83ada808ebf875c0"}, "peaks": [[59.012199, 999.0], [71.012199, 189.0], [73.027901, 73.0], [83.012199, 28.0], [85.027901, 47.0], [87.007202, 12.0], [87.043602, 18.0], [89.022797, 58.0], [92.190399, 11.0], [95.012604, 12.0], [99.007103, 24.0], [101.022797, 161.0], [113.022903, 108.0], [119.033401, 23.0], [134.036301, 10.0], [143.034103, 11.0], [160.015701, 13.0], [161.044205, 54.0], [175.038895, 45.0], [193.049805, 19.0], [399.239899, 34.0], [417.24939, 54.0], [459.151611, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxy-4-(2-methylpropoxy)benzoic acid (delta mass: 86.0777 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:5163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349002", "EXTRACTSCAN": "27463", "SCANS": "27463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0920000000-75e53f7c67fcfbe18afb"}, "peaks": [[44.9995, 20.0], [67.019798, 27.0], [106.043999, 51.0], [115.075897, 17.0], [122.038803, 51.0], [123.042999, 87.0], [136.055206, 28.0], [136.087601, 29.0], [136.093399, 63.0], [151.0811, 140.0], [151.1147, 149.0], [161.101196, 547.0], [162.107803, 220.0], [165.059097, 48.0], [166.030594, 97.0], [167.111496, 42.0], [179.073898, 90.0], [179.110901, 999.0], [180.082596, 350.0], [183.141205, 84.0], [190.098694, 84.0], [193.091995, 70.0], [195.098907, 53.0], [208.113602, 59.0], [209.1521, 65.0], [217.161804, 36.0], [219.143799, 36.0], [219.176804, 217.0], [223.0979, 150.0], [237.162003, 25.0], [247.174805, 78.0], [265.182587, 40.0], [265.194092, 26.0], [281.185303, 42.0], [309.168213, 132.0], [309.180115, 126.0], [309.283112, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 204.0106 Da; putative annotation: N/A; putative formula: C8H4N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349003", "EXTRACTSCAN": "27464", "SCANS": "27464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9607000000-8f2da1237b9c03483ca5"}, "peaks": [[55.018902, 44.0], [59.013901, 478.0], [63.902802, 28.0], [71.013901, 284.0], [72.993401, 30.0], [73.029602, 42.0], [83.013702, 48.0], [85.029602, 125.0], [87.008904, 114.0], [89.024696, 139.0], [94.980797, 46.0], [101.024597, 256.0], [113.024597, 158.0], [114.056396, 34.0], [119.035004, 96.0], [123.277298, 34.0], [137.594406, 29.0], [143.035004, 36.0], [154.171204, 35.0], [161.045807, 177.0], [179.050995, 72.0], [198.357803, 29.0], [251.081604, 49.0], [263.041901, 34.0], [278.71579, 39.0], [304.834808, 33.0], [309.540314, 34.0], [323.053711, 999.0], [358.676697, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RHAMNOSE (delta mass: 50.0517 Da; putative annotation: N/A; putative formula: C5H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep2:scan:994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349004", "EXTRACTSCAN": "27465", "SCANS": "27465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-8940000000-252e43e5d14ab2898657"}, "peaks": [[57.0331, 68.0], [57.462002, 21.0], [59.009499, 34.0], [59.012501, 999.0], [71.048798, 44.0], [72.9916, 62.0], [73.027901, 23.0], [79.841301, 22.0], [83.048798, 33.0], [85.028, 238.0], [87.007698, 22.0], [95.0485, 51.0], [97.028, 22.0], [99.0438, 26.0], [105.102203, 23.0], [108.987396, 22.0], [109.0644, 28.0], [111.044098, 31.0], [115.038696, 25.0], [118.894203, 22.0], [123.080399, 34.0], [125.059502, 32.0], [125.0961, 108.0], [127.0392, 54.0], [136.335007, 22.0], [138.067703, 78.0], [140.896194, 22.0], [141.091202, 39.0], [141.893707, 44.0], [144.990494, 47.0], [145.049698, 53.0], [145.085999, 39.0], [151.075607, 131.0], [151.111893, 55.0], [153.054993, 61.0], [153.091095, 155.0], [154.949799, 21.0], [166.224106, 21.0], [169.086197, 321.0], [169.122894, 72.0], [181.0495, 27.0], [184.879196, 22.0], [192.989807, 23.0], [195.101501, 25.0], [196.642395, 21.0], [212.957108, 47.0], [213.0186, 22.0], [213.076797, 218.0], [213.112701, 414.0], [213.147705, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-Methylgallic acid (delta mass: 72.0579 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_02-03:scan:816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349005", "EXTRACTSCAN": "27466", "SCANS": "27466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-3930000000-75cf2021c63bfcfef3f8"}, "peaks": [[57.033901, 133.0], [59.013199, 186.0], [71.049698, 97.0], [72.992699, 135.0], [73.028999, 190.0], [83.049797, 98.0], [85.029198, 172.0], [87.008598, 274.0], [89.099098, 82.0], [94.946297, 73.0], [95.050301, 73.0], [97.029297, 103.0], [99.045197, 85.0], [101.0242, 77.0], [107.0504, 82.0], [108.045197, 85.0], [109.066002, 144.0], [110.037498, 77.0], [111.045197, 87.0], [115.040497, 88.0], [123.045403, 112.0], [123.081596, 143.0], [124.040398, 233.0], [126.056099, 105.0], [137.060898, 131.0], [137.096802, 79.0], [138.056107, 97.0], [139.076599, 91.0], [149.097397, 204.0], [151.076706, 215.0], [151.113205, 172.0], [151.192093, 83.0], [153.055695, 109.0], [166.050293, 74.0], [167.071396, 999.0], [167.107697, 78.0], [168.066895, 98.0], [168.0746, 130.0], [169.087006, 118.0], [193.086899, 106.0], [193.916702, 85.0], [195.066101, 105.0], [195.150497, 274.0], [210.059906, 122.0], [210.949707, 249.0], [211.061798, 181.0], [211.098404, 124.0], [213.077499, 86.0], [255.087708, 664.0], [255.123901, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Corilagin (delta mass: 299.991 Da; putative annotation: N/A; putative formula: C7H12N2O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:4388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349006", "EXTRACTSCAN": "27467", "SCANS": "27467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0177713009-05c443eeacf3f8f3a986"}, "peaks": [[103.672798, 26.0], [173.536697, 121.0], [203.033798, 25.0], [229.014008, 31.0], [231.029205, 69.0], [245.008408, 41.0], [249.039902, 123.0], [257.008698, 26.0], [273.00351, 91.0], [274.010315, 56.0], [275.019287, 145.0], [287.019012, 28.0], [288.027405, 43.0], [297.002289, 24.0], [298.010986, 28.0], [298.980804, 56.0], [299.016998, 27.0], [299.989899, 63.0], [300.998413, 635.0], [302.002686, 62.0], [315.014313, 36.0], [327.014099, 49.0], [353.030609, 23.0], [379.007202, 35.0], [381.023804, 35.0], [393.023285, 30.0], [405.0271, 24.0], [407.002502, 26.0], [420.01181, 24.0], [421.019104, 27.0], [425.015015, 237.0], [427.030609, 24.0], [438.018585, 27.0], [441.045807, 42.0], [443.035187, 26.0], [449.0159, 63.0], [450.994995, 70.0], [467.025513, 108.0], [489.046295, 34.0], [493.004791, 127.0], [507.057312, 23.0], [569.055115, 72.0], [587.068176, 34.0], [613.049683, 38.0], [631.057129, 388.0], [632.059326, 47.0], [871.076416, 28.0], [915.055786, 62.0], [916.052429, 29.0], [933.062927, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 589.3979 Da; putative annotation: N/A; putative formula: C34H55NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.443000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:2053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349007", "EXTRACTSCAN": "27468", "SCANS": "27468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-8900000200-f0d8832f8fd424f05e7d"}, "peaks": [[71.0121, 708.0], [72.991699, 46.0], [73.027802, 150.0], [80.186203, 13.0], [83.012199, 63.0], [85.027702, 282.0], [87.007103, 63.0], [87.043503, 21.0], [89.022697, 999.0], [95.012604, 55.0], [97.028099, 15.0], [99.007401, 21.0], [101.022697, 891.0], [103.038498, 87.0], [105.153503, 12.0], [111.218498, 12.0], [113.022797, 481.0], [115.038902, 46.0], [119.033302, 340.0], [125.023102, 31.0], [127.039101, 19.0], [131.025299, 14.0], [131.033493, 86.0], [143.033707, 156.0], [145.049606, 34.0], [161.044601, 104.0], [163.059906, 137.0], [165.354996, 14.0], [179.054901, 80.0], [181.268707, 13.0], [205.071106, 103.0], [247.082397, 30.0], [279.621185, 15.0], [319.290192, 16.0], [490.749786, 15.0], [529.196411, 13.0], [544.542297, 14.0], [558.380371, 57.0], [704.438171, 702.0], [736.043701, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicylic acid .beta.-D-O-glucuronide (delta mass: 86.0376 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_3NEG:scan:3844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349008", "EXTRACTSCAN": "27469", "SCANS": "27469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-2590000000-a3dc10a93bbec42ce4ae"}, "peaks": [[50.327999, 14.0], [56.5527, 16.0], [67.613701, 14.0], [71.013901, 50.0], [75.009003, 23.0], [85.029999, 192.0], [91.820297, 14.0], [95.014198, 62.0], [99.009399, 73.0], [99.153999, 14.0], [103.004402, 19.0], [113.025101, 274.0], [123.1409, 14.0], [126.610397, 14.0], [129.020294, 23.0], [129.056396, 35.0], [145.057404, 15.0], [145.062897, 172.0], [149.025604, 107.0], [163.041, 34.0], [164.049194, 232.0], [165.628601, 15.0], [173.473297, 45.0], [175.025696, 49.0], [179.072495, 64.0], [193.015594, 61.0], [208.028595, 24.0], [208.039398, 494.0], [213.569305, 14.0], [219.847107, 178.0], [220.633102, 15.0], [223.063004, 999.0], [263.105988, 128.0], [308.987091, 14.0], [331.095306, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxy-3-methoxyphenyl)ethyl 3-O-(6-deoxyhexopyranosyl)-4-O-((2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl)hexopyranoside (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349009", "EXTRACTSCAN": "27470", "SCANS": "27470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-f821972d81433f66c344"}, "peaks": [[50.421501, 12.0], [59.012299, 31.0], [62.074501, 10.0], [71.012299, 22.0], [81.7267, 12.0], [85.028, 23.0], [89.022903, 29.0], [100.620499, 11.0], [101.023102, 20.0], [113.023201, 109.0], [134.035995, 45.0], [149.059494, 21.0], [160.015701, 134.0], [161.0233, 46.0], [167.070404, 31.0], [174.955795, 21.0], [175.039001, 999.0], [193.049606, 139.0], [197.045303, 11.0], [221.041397, 13.0], [242.941696, 14.0], [272.846497, 12.0], [341.493195, 15.0], [351.105194, 21.0], [359.077393, 14.0], [587.147705, 13.0], [651.227417, 75.0], [673.211487, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NL3680000 - 40.0 eV (delta mass: 17.0263 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060050:scan:1259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349010", "EXTRACTSCAN": "27471", "SCANS": "27471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-ef94ac1d1a04cc11797b"}, "peaks": [[74.112297, 14.0], [113.112701, 10.0], [116.063698, 419.0], [116.985199, 15.0], [130.1082, 14.0], [142.011505, 180.0], [159.082108, 999.0], [160.162003, 56.0], [173.045395, 14.0], [186.065094, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 14.016 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349011", "EXTRACTSCAN": "27472", "SCANS": "27472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-9560000000-38bb5062f41c29b572e0"}, "peaks": [[57.033001, 22.0], [59.012501, 80.0], [69.032898, 22.0], [70.333298, 23.0], [71.012299, 68.0], [73.027901, 38.0], [78.917503, 94.0], [78.957603, 73.0], [79.955803, 38.0], [80.915298, 76.0], [80.963699, 107.0], [85.028, 92.0], [87.007301, 999.0], [89.023102, 47.0], [92.926697, 114.0], [94.923599, 24.0], [96.9589, 77.0], [96.968201, 42.0], [97.028099, 51.0], [101.023102, 81.0], [103.002296, 33.0], [110.974403, 32.0], [111.0075, 67.0], [113.022903, 39.0], [118.940697, 33.0], [125.023102, 24.0], [126.903801, 427.0], [127.0392, 24.0], [129.018204, 207.0], [131.033707, 28.0], [143.033905, 45.0], [163.005493, 26.0], [163.039398, 34.0], [170.954102, 41.0], [171.006393, 42.0], [176.898605, 22.0], [182.907806, 27.0], [191.055603, 37.0], [201.040207, 31.0], [206.997101, 63.0], [207.0298, 40.0], [214.970795, 92.0], [219.050705, 59.0], [250.739105, 356.0], [250.782104, 40.0], [250.884796, 131.0], [250.948303, 29.0], [250.988907, 41.0], [251.022003, 98.0], [251.077393, 600.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Xylose - 40.0 eV (delta mass: 32.0241 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048169TP96_2Philic_P3c2_01_14236:scan:1984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349012", "EXTRACTSCAN": "27473", "SCANS": "27473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7900000000-21478380284d942bb438"}, "peaks": [[20.6821, 73.0], [31.5739, 60.0], [38.2859, 71.0], [41.003399, 117.0], [43.019199, 57.0], [45.003101, 119.0], [45.065399, 35.0], [55.020699, 95.0], [58.004002, 72.0], [59.013699, 757.0], [61.812599, 36.0], [65.997704, 125.0], [67.8041, 52.0], [71.013702, 301.0], [71.032997, 51.0], [73.029404, 224.0], [74.005402, 65.0], [80.915604, 52.0], [85.030701, 91.0], [89.0243, 164.0], [90.011398, 79.0], [90.027298, 69.0], [97.028702, 99.0], [101.024002, 365.0], [103.016602, 56.0], [103.042503, 60.0], [113.024597, 64.0], [115.920898, 63.0], [117.927101, 49.0], [119.0354, 49.0], [122.9991, 59.0], [126.010201, 999.0], [126.208298, 35.0], [127.014, 55.0], [128.026398, 108.0], [131.0354, 59.0], [135.019699, 56.0], [136.864197, 60.0], [145.892593, 43.0], [153.020096, 136.0], [155.038498, 43.0], [163.347397, 49.0], [163.656296, 36.0], [179.025101, 140.0], [180.0327, 137.0], [180.251999, 33.0], [180.842697, 139.0], [181.017502, 103.0], [181.0513, 79.0], [181.071198, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethanox 310 (delta mass: 45.9982 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1221.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2Ra_neg:scan:768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349013", "EXTRACTSCAN": "27474", "SCANS": "27474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-0251171905-4af548256410dd0b1f84"}, "peaks": [[92.220001, 98.0], [106.3992, 24.0], [106.405701, 38.0], [177.9879, 16.0], [205.1586, 538.0], [213.074707, 25.0], [248.015594, 17.0], [259.169708, 45.0], [277.17981, 96.0], [303.107391, 135.0], [306.188293, 19.0], [347.217896, 20.0], [389.231415, 54.0], [411.52829, 20.0], [479.261993, 169.0], [521.273071, 939.0], [533.272217, 78.0], [607.396179, 73.0], [611.275024, 20.0], [697.43103, 116.0], [739.302917, 32.0], [739.43927, 999.0], [739.577881, 31.0], [750.967712, 21.0], [751.438171, 116.0], [915.589783, 71.0], [957.603882, 585.0], [969.59668, 63.0], [981.026611, 21.0], [1036.297119, 23.0], [1175.770752, 171.0], [1194.544678, 22.0], [1212.005249, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 33.0286 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El15644_22:scan:4582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349014", "EXTRACTSCAN": "27475", "SCANS": "27475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff9-8900000000-8c1aa7d395ecb632de39"}, "peaks": [[57.033501, 13.0], [58.004902, 18.0], [59.012699, 400.0], [60.016102, 28.0], [69.0336, 12.0], [71.003403, 11.0], [71.012703, 605.0], [71.023903, 11.0], [72.016098, 54.0], [72.991898, 26.0], [73.028397, 234.0], [74.0317, 28.0], [83.012703, 46.0], [85.028297, 133.0], [86.0317, 17.0], [87.007599, 33.0], [89.010201, 13.0], [89.0233, 818.0], [89.039001, 13.0], [90.026604, 87.0], [91.027702, 12.0], [91.038803, 20.0], [97.028397, 52.0], [101.0075, 13.0], [101.023201, 800.0], [101.043404, 13.0], [102.026604, 116.0], [103.027603, 13.0], [103.038902, 16.0], [112.984398, 12.0], [113.0233, 111.0], [114.026299, 19.0], [115.039001, 50.0], [119.033798, 150.0], [120.037003, 25.0], [121.0495, 15.0], [131.033905, 57.0], [132.037598, 10.0], [143.033997, 11.0], [149.044495, 33.0], [161.044495, 14.0], [163.060196, 124.0], [164.063507, 25.0], [179.054504, 11.0], [181.033005, 13.0], [181.070694, 999.0], [181.1194, 13.0], [182.074097, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 142.027 Da; putative annotation: 2-Oxohexanedioic acid; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349015", "EXTRACTSCAN": "27476", "SCANS": "27476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9300000000-72f38b565162b0a502fc"}, "peaks": [[57.033298, 324.0], [59.0126, 999.0], [64.989799, 142.0], [69.033203, 379.0], [69.980003, 340.0], [69.983902, 312.0], [71.012398, 563.0], [72.093903, 127.0], [72.874603, 123.0], [75.385201, 134.0], [89.023003, 432.0], [93.947502, 137.0], [98.248398, 142.0], [101.023102, 347.0], [103.578697, 142.0], [104.890198, 155.0], [106.541603, 163.0], [113.022903, 255.0], [119.033798, 215.0], [131.044907, 138.0], [141.0121, 161.0], [171.596603, 164.0], [223.910904, 151.0], [300.849792, 145.0], [319.058289, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 111.0682 Da; putative annotation: N/A; putative formula: C6H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_60_st2a_Amb_6h_5ul_ddms2:scan:2329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349016", "EXTRACTSCAN": "27477", "SCANS": "27477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9510000000-d65b67b676c44e47ef8d"}, "peaks": [[56.631699, 39.0], [59.012699, 999.0], [61.987301, 96.0], [62.909401, 40.0], [66.951797, 43.0], [67.393898, 42.0], [68.772499, 46.0], [68.825798, 40.0], [70.465302, 41.0], [71.012703, 502.0], [72.414703, 45.0], [74.023499, 61.0], [74.948997, 44.0], [76.1175, 49.0], [77.989098, 46.0], [81.1959, 42.0], [85.028397, 83.0], [88.086502, 44.0], [89.023201, 391.0], [90.7313, 42.0], [92.092201, 43.0], [95.496803, 47.0], [101.023201, 132.0], [109.013802, 41.0], [113.023201, 235.0], [113.025803, 52.0], [119.033699, 142.0], [122.023499, 390.0], [122.3181, 46.0], [127.0606, 41.0], [128.033905, 160.0], [129.931198, 42.0], [138.780899, 42.0], [143.044998, 196.0], [160.006104, 103.0], [177.033203, 53.0], [201.8853, 44.0], [209.828705, 44.0], [215.944794, 51.0], [218.459702, 151.0], [252.382507, 48.0], [270.1315, 50.0], [296.939789, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 117.1002 Da; putative annotation: N/A; putative formula: C3H11N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:6127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349017", "EXTRACTSCAN": "27478", "SCANS": "27478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-0190000000-21d9049bd807ecb98d9a"}, "peaks": [[50.8619, 50.0], [57.435799, 48.0], [69.383598, 55.0], [91.800301, 66.0], [96.230698, 55.0], [105.703598, 55.0], [106.851997, 63.0], [116.049103, 126.0], [170.0233, 101.0], [173.096207, 80.0], [178.992096, 81.0], [215.143204, 587.0], [216.988297, 98.0], [226.991196, 88.0], [227.143204, 84.0], [229.779297, 67.0], [243.138596, 999.0], [266.984589, 353.0], [286.990295, 72.0], [287.128296, 313.0], [287.223907, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-O-Methylsulochrin (delta mass: 346.0986 Da; putative annotation: N/A; putative formula: C9H14N8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E8_BE8_01_3274:scan:358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349018", "EXTRACTSCAN": "27479", "SCANS": "27479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0049000000-029c608ecb11bbf5ee71"}, "peaks": [[136.009705, 17.0], [171.502106, 12.0], [173.309799, 10.0], [193.058304, 11.0], [221.974106, 13.0], [225.054398, 50.0], [227.066895, 31.0], [253.048904, 67.0], [267.030914, 36.0], [281.062897, 14.0], [283.06369, 54.0], [284.069, 101.0], [285.078888, 45.0], [285.111694, 17.0], [286.043488, 12.0], [298.048492, 121.0], [299.057495, 11.0], [301.069794, 25.0], [313.072296, 999.0], [316.073303, 12.0], [327.052887, 20.0], [330.041107, 20.0], [345.098907, 76.0], [346.100311, 15.0], [357.054199, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 920.6798 Da; putative annotation: N/A; putative formula: C56H88N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1081.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349019", "EXTRACTSCAN": "27480", "SCANS": "27480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4s-9704030001-c1cf87a84a59ca8f2768"}, "peaks": [[71.0121, 865.0], [72.991402, 52.0], [73.027702, 341.0], [81.0326, 29.0], [83.0121, 185.0], [85.027702, 522.0], [85.999397, 49.0], [87.007004, 32.0], [89.022598, 359.0], [90.460999, 27.0], [95.012299, 114.0], [97.028099, 56.0], [97.064102, 28.0], [99.006897, 164.0], [99.079903, 30.0], [101.022697, 999.0], [107.435699, 28.0], [111.007103, 61.0], [113.022797, 561.0], [113.095703, 42.0], [119.033501, 103.0], [123.080002, 28.0], [125.022797, 55.0], [141.090698, 53.0], [143.033905, 40.0], [143.106003, 348.0], [157.121902, 34.0], [158.702805, 29.0], [159.0289, 60.0], [161.044495, 134.0], [192.300903, 28.0], [209.190903, 151.0], [223.206802, 47.0], [307.264313, 35.0], [308.322296, 28.0], [321.280792, 84.0], [323.295013, 290.0], [325.310608, 31.0], [327.290405, 84.0], [334.717285, 30.0], [367.212006, 137.0], [369.300812, 760.0], [489.341492, 94.0], [531.353821, 389.0], [537.996277, 29.0], [549.364685, 853.0], [717.443298, 29.0], [727.229187, 31.0], [901.662292, 519.0], [1081.720093, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 204.048 Da; putative annotation: N/A; putative formula: C7H13N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_37LM_BESC-351-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run116:scan:2082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349020", "EXTRACTSCAN": "27481", "SCANS": "27481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0925200000-a7aada610eb7a68aa1c1"}, "peaks": [[71.013802, 12.0], [83.050201, 29.0], [101.024498, 13.0], [109.029503, 16.0], [111.045197, 69.0], [112.048599, 21.0], [113.024498, 17.0], [123.045197, 110.0], [124.048599, 34.0], [133.029694, 13.0], [135.045197, 127.0], [137.024506, 40.0], [138.028, 13.0], [145.029602, 133.0], [147.045303, 39.0], [155.035095, 90.0], [156.038406, 36.0], [157.039703, 32.0], [161.024506, 398.0], [161.045593, 62.0], [161.060699, 12.0], [162.048996, 28.0], [163.040207, 35.0], [163.050095, 21.0], [173.498596, 12.0], [177.055801, 46.0], [179.035004, 351.0], [187.040405, 11.0], [202.078796, 151.0], [202.095795, 25.0], [202.100494, 19.0], [203.035004, 21.0], [221.045593, 78.0], [251.056, 30.0], [263.056213, 13.0], [265.072388, 12.0], [280.05899, 11.0], [281.066711, 23.0], [285.098114, 12.0], [287.102905, 18.0], [307.082703, 29.0], [318.0914, 11.0], [319.093689, 24.0], [323.077301, 999.0], [411.109192, 22.0], [423.129913, 42.0], [424.133392, 29.0], [425.135498, 436.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 578.1304 Da; putative annotation: N/A; putative formula: C20H24N10O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:6054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349021", "EXTRACTSCAN": "27482", "SCANS": "27482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-6950020000-18058bdd0902f0be5f50"}, "peaks": [[59.012402, 252.0], [64.4645, 32.0], [66.442101, 36.0], [71.012497, 78.0], [75.007301, 131.0], [75.024803, 31.0], [85.027802, 349.0], [87.007698, 50.0], [89.022797, 55.0], [95.012199, 126.0], [99.007301, 132.0], [100.900597, 46.0], [103.001503, 39.0], [107.048401, 201.0], [113.022697, 999.0], [115.002296, 39.0], [117.017899, 36.0], [122.4813, 40.0], [129.017502, 70.0], [141.015305, 58.0], [147.002197, 35.0], [159.614899, 32.0], [175.022507, 189.0], [190.124405, 33.0], [220.8685, 100.0], [222.259003, 38.0], [283.079803, 947.0], [365.084808, 96.0], [589.150818, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 57.9257 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1692_Ld1s_gut_P79_20200815102514:scan:592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349022", "EXTRACTSCAN": "27483", "SCANS": "27483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-5921000000-1c44b2d84d7e6812aeba"}, "peaks": [[71.296898, 179.0], [78.954803, 785.0], [92.918198, 140.0], [96.968597, 465.0], [111.019096, 125.0], [112.984703, 999.0], [115.090401, 149.0], [136.639297, 124.0], [136.930801, 357.0], [144.088104, 136.0], [180.921494, 550.0], [196.893494, 208.0], [248.908401, 616.0], [259.022095, 175.0], [303.9198, 163.0], [312.440186, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU115455 4-Phenylphenol (delta mass: 43.9894 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_17_NEG:scan:2713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349023", "EXTRACTSCAN": "27484", "SCANS": "27484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9640000000-75d5537bfe5653fe6fe6"}, "peaks": [[59.012699, 22.0], [62.3857, 17.0], [74.086197, 15.0], [78.917999, 167.0], [79.736603, 17.0], [80.915497, 19.0], [84.297798, 16.0], [93.026497, 28.0], [93.028603, 16.0], [93.033501, 999.0], [93.040298, 27.0], [94.924202, 47.0], [96.699501, 16.0], [117.724701, 20.0], [118.923203, 68.0], [142.992096, 22.0], [151.113098, 19.0], [162.0186, 16.0], [168.988403, 22.0], [169.064804, 80.0], [169.122803, 59.0], [172.985596, 24.0], [173.001495, 30.0], [185.036697, 42.0], [192.9888, 512.0], [193.003494, 25.0], [197.989502, 25.0], [212.910797, 34.0], [212.996094, 63.0], [213.031998, 75.0], [213.055496, 212.0], [213.076904, 36.0], [213.113403, 76.0], [213.149399, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E41_NEG:scan:91", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349024", "EXTRACTSCAN": "27485", "SCANS": "27485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9202000000-821aa38165a67c3b8256"}, "peaks": [[54.454102, 74.0], [56.0788, 90.0], [57.033298, 86.0], [59.0126, 724.0], [68.997002, 87.0], [69.970901, 80.0], [70.719704, 140.0], [71.012497, 433.0], [72.266998, 76.0], [72.991798, 650.0], [73.028099, 128.0], [75.007301, 207.0], [78.957497, 103.0], [79.955803, 136.0], [80.963799, 202.0], [82.233902, 73.0], [83.012398, 121.0], [85.028297, 403.0], [87.007301, 346.0], [89.023201, 142.0], [93.033401, 136.0], [94.979401, 104.0], [95.774399, 72.0], [99.007599, 107.0], [101.023003, 368.0], [111.007202, 158.0], [113.022903, 259.0], [115.002296, 90.0], [129.017807, 199.0], [173.043701, 124.0], [175.024002, 81.0], [212.948593, 85.0], [218.587097, 80.0], [261.061188, 168.0], [324.002594, 98.0], [344.995789, 78.0], [353.067688, 259.0], [353.109009, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 194.057 Da; putative annotation: N/A; putative formula: C4H11N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349025", "EXTRACTSCAN": "27486", "SCANS": "27486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2910000000-42425119eddab4522676"}, "peaks": [[52.335701, 22.0], [58.800201, 19.0], [59.012501, 175.0], [71.012398, 184.0], [72.529404, 20.0], [72.991501, 46.0], [73.028099, 50.0], [85.027901, 67.0], [87.0075, 35.0], [88.986298, 20.0], [89.023003, 344.0], [91.800102, 53.0], [99.007202, 42.0], [101.023102, 248.0], [109.028099, 58.0], [113.023003, 136.0], [119.033501, 119.0], [121.028099, 270.0], [123.008301, 32.0], [123.043701, 43.0], [125.023201, 63.0], [131.033707, 28.0], [134.035706, 46.0], [135.043701, 68.0], [137.022507, 49.0], [143.033798, 60.0], [149.044998, 26.0], [149.059204, 25.0], [151.038193, 29.0], [153.054504, 343.0], [160.015503, 57.0], [161.023102, 80.0], [161.044296, 34.0], [167.034607, 25.0], [175.039307, 141.0], [175.326294, 20.0], [179.033905, 48.0], [179.054794, 77.0], [182.021393, 29.0], [193.0504, 142.0], [197.044601, 999.0], [197.063004, 50.0], [211.060104, 30.0], [221.066406, 81.0], [235.059906, 51.0], [239.056107, 81.0], [243.065903, 68.0], [255.066406, 87.0], [295.081787, 41.0], [670.108521, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 744.5425 Da; putative annotation: N/A; putative formula: C40H77N2O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "923.599000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F4_Cucumber:scan:4122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349026", "EXTRACTSCAN": "27487", "SCANS": "27487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-4391000000-53309ceee19b5f86aa8a"}, "peaks": [[59.013401, 269.0], [71.013298, 206.0], [72.992699, 10.0], [73.029404, 31.0], [83.013802, 43.0], [85.029099, 78.0], [87.008598, 53.0], [89.024498, 212.0], [95.013702, 21.0], [97.029701, 22.0], [99.008598, 22.0], [100.961197, 32.0], [101.024597, 182.0], [111.044998, 31.0], [112.986603, 30.0], [113.025002, 184.0], [119.035202, 87.0], [125.024498, 73.0], [143.035202, 62.0], [161.046906, 62.0], [179.056198, 43.0], [235.082199, 39.0], [241.216507, 999.0], [247.085098, 22.0], [253.093903, 34.0], [255.235107, 825.0], [379.123505, 65.0], [397.133087, 295.0], [415.147491, 65.0], [621.356689, 50.0], [653.379883, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 472.3039 Da; putative annotation: N/A; putative formula: C25H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep3:scan:2754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349027", "EXTRACTSCAN": "27488", "SCANS": "27488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6694100000-c4c2512f3e8dcdc87ff2"}, "peaks": [[59.012901, 178.0], [71.012901, 195.0], [72.992203, 14.0], [73.028603, 30.0], [81.033798, 13.0], [83.013, 26.0], [85.028503, 33.0], [87.007896, 67.0], [89.023598, 283.0], [95.012901, 10.0], [97.028702, 43.0], [99.008003, 15.0], [101.023598, 263.0], [113.023697, 118.0], [119.034203, 108.0], [125.023697, 110.0], [131.034195, 20.0], [139.039001, 11.0], [143.034393, 59.0], [149.045105, 16.0], [161.045105, 75.0], [179.055603, 73.0], [219.127701, 23.0], [221.066101, 18.0], [235.082108, 124.0], [253.092896, 39.0], [253.2173, 999.0], [263.076904, 13.0], [287.077209, 29.0], [303.372986, 18.0], [305.088287, 30.0], [323.098999, 14.0], [397.135101, 574.0], [415.145996, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 134.998 Da; putative annotation: N/A; putative formula: C5H2N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.984000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:5532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349028", "EXTRACTSCAN": "27489", "SCANS": "27489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0390000000-81792ddfdfe735f97b1c"}, "peaks": [[50.835098, 11.0], [55.7957, 11.0], [56.817402, 11.0], [75.729401, 11.0], [120.560898, 17.0], [125.016197, 14.0], [126.019203, 21.0], [127.0131, 19.0], [128.016602, 17.0], [130.014893, 18.0], [131.007904, 18.0], [132.011902, 22.0], [139.549606, 13.0], [151.998596, 51.0], [153.995804, 33.0], [161.043503, 60.0], [165.075195, 17.0], [171.460999, 13.0], [175.960693, 23.0], [176.964706, 38.0], [189.9729, 39.0], [197.020294, 243.0], [198.014893, 34.0], [199.017502, 249.0], [208.954697, 26.0], [232.959702, 52.0], [233.030807, 39.0], [233.962402, 310.0], [233.990601, 106.0], [234.994003, 999.0], [278.984192, 743.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 324.1936 Da; putative annotation: N/A; putative formula: C18H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-ACR24d:scan:6981", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349029", "EXTRACTSCAN": "27490", "SCANS": "27490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-c3bf88b7c31c2bea3e52"}, "peaks": [[59.012199, 999.0], [71.012199, 148.0], [73.027802, 34.0], [83.012398, 13.0], [85.027802, 48.0], [87.007004, 15.0], [89.022697, 67.0], [92.190697, 15.0], [99.007202, 14.0], [101.022797, 122.0], [101.059097, 15.0], [113.022903, 84.0], [119.033401, 28.0], [143.032593, 10.0], [161.044205, 52.0], [255.195801, 10.0], [399.239899, 22.0], [417.248505, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 169.0746 Da; putative annotation: N/A; putative formula: C9H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:6604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349030", "EXTRACTSCAN": "27491", "SCANS": "27491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2391000000-50324f3ac03e8ee55145"}, "peaks": [[59.012901, 87.0], [61.9874, 94.0], [70.064598, 41.0], [71.201401, 34.0], [88.877098, 39.0], [93.108498, 46.0], [94.232399, 45.0], [105.392303, 40.0], [113.070999, 85.0], [114.055, 135.0], [114.830704, 46.0], [130.086304, 86.0], [164.070297, 72.0], [170.019699, 44.0], [261.125793, 999.0], [264.954498, 40.0], [276.694397, 41.0], [289.120514, 85.0], [333.104095, 79.0], [333.150696, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 30.0621 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RM_SKWA-24-3-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run753:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349031", "EXTRACTSCAN": "27492", "SCANS": "27492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5900000000-b201f286e4777f11e270"}, "peaks": [[55.0182, 13.0], [57.033798, 17.0], [59.013199, 195.0], [71.013397, 288.0], [73.028999, 127.0], [83.013496, 32.0], [85.029198, 93.0], [87.008598, 23.0], [89.0242, 136.0], [101.024399, 999.0], [107.086601, 33.0], [113.024597, 57.0], [117.019402, 29.0], [119.035004, 84.0], [131.034897, 71.0], [135.045395, 25.0], [135.117996, 31.0], [149.0457, 11.0], [164.011993, 12.0], [179.035995, 18.0], [179.107803, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 62.999 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349032", "EXTRACTSCAN": "27493", "SCANS": "27493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-2930000000-fdf18f0757290eb29205"}, "peaks": [[57.033798, 40.0], [57.973801, 40.0], [59.011002, 158.0], [61.9874, 79.0], [65.002998, 40.0], [71.049896, 79.0], [72.990402, 79.0], [74.991096, 79.0], [79.952103, 198.0], [80.960602, 119.0], [82.960602, 40.0], [93.0327, 198.0], [96.955597, 79.0], [107.050102, 396.0], [108.023697, 79.0], [109.028, 198.0], [110.001701, 40.0], [121.031197, 198.0], [122.033699, 999.0], [123.051102, 623.0], [123.697403, 40.0], [134.041595, 79.0], [136.0177, 119.0], [137.030899, 79.0], [139.038696, 40.0], [139.991501, 40.0], [141.020996, 40.0], [142.022507, 40.0], [143.003998, 40.0], [147.040405, 40.0], [149.056503, 79.0], [150.036194, 40.0], [152.999496, 40.0], [155.103195, 40.0], [157.073196, 40.0], [160.016098, 40.0], [161.034607, 40.0], [167.044601, 40.0], [169.048599, 40.0], [171.042496, 79.0], [183.086105, 119.0], [185.052002, 79.0], [193.092499, 79.0], [196.058594, 79.0], [210.065399, 79.0], [211.078995, 412.0], [227.0728, 79.0], [229.093399, 839.0], [255.092697, 79.0], [273.087189, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABINOSE (delta mass: 204.1853 Da; putative annotation: N/A; putative formula: C15H24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:9717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349033", "EXTRACTSCAN": "27494", "SCANS": "27494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-7922000000-26c74fb8612ac81b3b7a"}, "peaks": [[57.0331, 39.0], [58.004501, 36.0], [59.012402, 999.0], [69.032898, 56.0], [71.012299, 308.0], [71.048599, 40.0], [73.028, 461.0], [84.020103, 32.0], [85.027901, 219.0], [85.064201, 43.0], [89.022797, 292.0], [96.958298, 41.0], [97.027702, 90.0], [97.064102, 57.0], [99.043198, 35.0], [99.079803, 53.0], [101.022697, 267.0], [101.059097, 588.0], [109.064102, 58.0], [113.022598, 54.0], [113.058998, 297.0], [115.0746, 279.0], [121.028, 47.0], [124.005699, 41.0], [125.058998, 47.0], [127.074699, 344.0], [129.089996, 48.0], [131.032898, 64.0], [139.074493, 182.0], [139.110992, 58.0], [143.069504, 275.0], [147.079605, 35.0], [153.090302, 64.0], [155.069901, 53.0], [157.085098, 147.0], [169.085403, 50.0], [177.090897, 32.0], [179.105301, 40.0], [183.101303, 55.0], [193.121506, 44.0], [195.100693, 107.0], [205.106003, 660.0], [207.098495, 54.0], [237.108902, 57.0], [267.195007, 36.0], [271.095612, 195.0], [335.220795, 53.0], [352.980591, 81.0], [353.194092, 312.0], [353.230591, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Antibiotic LL-D253.alpha. (delta mass: 212.0041 Da; putative annotation: N/A; putative formula: C3N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC2-0803-NEG:scan:2924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349034", "EXTRACTSCAN": "27495", "SCANS": "27495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2122900000-661c95be9054a1fa3d49"}, "peaks": [[78.959999, 58.0], [96.971497, 240.0], [134.051102, 112.0], [135.048904, 29.0], [138.979706, 13.0], [206.069702, 41.0], [207.0737, 10.0], [211.003403, 58.0], [232.057007, 32.0], [248.985199, 22.0], [250.063995, 67.0], [251.060699, 88.0], [267.092194, 69.0], [346.058197, 73.0], [347.0672, 133.0], [365.085602, 27.0], [365.094299, 77.0], [365.103485, 14.0], [383.096405, 14.0], [401.068787, 43.0], [419.079315, 116.0], [445.05481, 15.0], [445.067596, 162.0], [463.071594, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 85.0543 Da; putative annotation: N/A; putative formula: C4H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_C_Nov_m31:scan:215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349035", "EXTRACTSCAN": "27496", "SCANS": "27496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9701000000-5fd89d508b3f22ccbd2c"}, "peaks": [[59.008701, 99.0], [70.024399, 35.0], [70.392097, 35.0], [71.0084, 125.0], [73.035698, 59.0], [74.0196, 78.0], [78.954803, 999.0], [79.953201, 115.0], [80.961403, 136.0], [85.0261, 100.0], [87.005997, 61.0], [87.053596, 84.0], [88.037598, 166.0], [89.021599, 89.0], [96.0075, 73.0], [96.959198, 830.0], [96.968597, 345.0], [98.023697, 35.0], [98.955002, 136.0], [101.023499, 33.0], [102.055, 57.0], [110.984299, 257.0], [113.034698, 64.0], [114.0186, 35.0], [115.0028, 73.0], [115.050499, 35.0], [124.0065, 193.0], [124.0392, 33.0], [125.023499, 61.0], [128.0345, 309.0], [129.065704, 101.0], [129.102203, 57.0], [130.086395, 194.0], [133.014404, 154.0], [134.046295, 431.0], [135.030304, 34.0], [145.060501, 116.0], [146.044907, 35.0], [150.041306, 334.0], [152.904007, 61.0], [154.997894, 35.0], [164.070801, 126.0], [183.1129, 33.0], [227.103394, 63.0], [241.010696, 63.0], [315.968201, 34.0], [329.147888, 99.0], [342.130615, 33.0], [359.158813, 117.0], [360.071198, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 107.9489 Da; putative annotation: N/A; putative formula: CO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:6127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349036", "EXTRACTSCAN": "27497", "SCANS": "27497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-8920000000-097fb144bb9aa37a6bcd"}, "peaks": [[55.017399, 14.0], [57.033001, 55.0], [59.012299, 387.0], [68.996498, 10.0], [71.012299, 119.0], [72.991402, 31.0], [73.027901, 22.0], [75.007103, 233.0], [78.957397, 10.0], [83.012398, 15.0], [85.027901, 498.0], [87.007103, 99.0], [89.022697, 77.0], [95.012199, 165.0], [99.007004, 220.0], [103.001999, 74.0], [107.0485, 537.0], [111.007004, 16.0], [113.022598, 999.0], [115.001999, 53.0], [117.017502, 125.0], [129.017502, 84.0], [157.0121, 33.0], [175.022903, 164.0], [200.954498, 19.0], [201.024002, 25.0], [265.069489, 26.0], [282.987091, 23.0], [283.080109, 315.0], [283.261902, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-6-ol (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "186.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349037", "EXTRACTSCAN": "27498", "SCANS": "27498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-d6ca181b538cbbb6084a"}, "peaks": [[66.035797, 56.0], [115.041298, 41.0], [116.051003, 999.0], [144.047394, 66.0], [186.054504, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 662.2906 Da; putative annotation: N/A; putative formula: C43H34N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.347000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349038", "EXTRACTSCAN": "27499", "SCANS": "27499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9600000080-d596a2ab111a14c10ea2"}, "peaks": [[51.025002, 40.0], [59.0131, 433.0], [71.013199, 286.0], [73.028702, 49.0], [85.028702, 74.0], [89.023804, 273.0], [93.399803, 41.0], [97.008003, 44.0], [99.065598, 44.0], [101.023903, 229.0], [113.0243, 229.0], [119.034897, 91.0], [119.3041, 40.0], [133.398102, 44.0], [134.040298, 45.0], [138.596207, 44.0], [142.061707, 48.0], [179.055893, 93.0], [221.066101, 60.0], [643.313782, 67.0], [726.004211, 61.0], [777.440186, 55.0], [805.369629, 999.0], [841.348816, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 1136.6188 Da; putative annotation: N/A; putative formula: C50H84N14O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1315.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349039", "EXTRACTSCAN": "27500", "SCANS": "27500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9510000010-983ca1e0a40e6bdfa784"}, "peaks": [[53.056301, 51.0], [59.013, 999.0], [65.637604, 53.0], [71.0131, 458.0], [74.273499, 56.0], [79.087997, 70.0], [85.0289, 216.0], [89.023804, 529.0], [91.891197, 192.0], [101.023804, 468.0], [113.0243, 288.0], [117.751602, 60.0], [119.035004, 271.0], [130.458298, 57.0], [143.035095, 88.0], [179.055801, 183.0], [193.947098, 70.0], [220.781601, 69.0], [221.066605, 215.0], [231.619598, 67.0], [495.472412, 71.0], [699.927917, 75.0], [751.864929, 80.0], [833.397827, 546.0], [1091.435547, 78.0], [1196.684204, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 220.1467 Da; putative annotation: N/A; putative formula: C14H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097173_n:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349040", "EXTRACTSCAN": "27501", "SCANS": "27501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9703000000-1d51651593a844a99ed1"}, "peaks": [[57.0331, 92.0], [59.012501, 705.0], [60.142899, 67.0], [63.852402, 70.0], [64.158897, 68.0], [66.890602, 59.0], [69.368797, 69.0], [71.012497, 431.0], [72.991501, 96.0], [73.028, 227.0], [75.785797, 72.0], [78.6213, 65.0], [81.219299, 65.0], [83.048599, 134.0], [85.028, 355.0], [85.373299, 66.0], [87.007301, 73.0], [87.043701, 130.0], [89.023003, 77.0], [95.048897, 72.0], [97.027901, 100.0], [99.007301, 100.0], [99.0438, 176.0], [101.023102, 353.0], [104.510696, 72.0], [109.028297, 88.0], [113.023102, 269.0], [115.038101, 171.0], [119.944298, 74.0], [125.096298, 80.0], [126.903503, 158.0], [129.054596, 100.0], [133.058304, 90.0], [136.032593, 66.0], [141.091095, 162.0], [143.107193, 148.0], [151.038406, 92.0], [152.107101, 276.0], [161.045593, 141.0], [165.091003, 87.0], [170.118103, 237.0], [187.097305, 124.0], [193.087799, 87.0], [201.112, 80.0], [211.095901, 98.0], [219.396103, 75.0], [371.112488, 189.0], [371.163788, 136.0], [371.208099, 999.0], [371.244904, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chromone-3-carboxylic acid (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_C5_105:scan:1317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349041", "EXTRACTSCAN": "27502", "SCANS": "27502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-1930000000-afc13d0afcab65751cab"}, "peaks": [[52.183998, 68.0], [52.291599, 63.0], [88.159599, 72.0], [93.944901, 79.0], [117.034302, 999.0], [145.030106, 107.0], [150.584595, 84.0], [151.007706, 94.0], [161.024094, 420.0], [189.018707, 133.0], [207.770599, 96.0], [233.008606, 391.0], [233.155304, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 248.1777 Da; putative annotation: N/A; putative formula: C16H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349042", "EXTRACTSCAN": "27503", "SCANS": "27503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ic-9100200000-164e025e6ad9e6ddacd8"}, "peaks": [[55.017899, 79.0], [57.033798, 142.0], [58.005001, 12.0], [59.013, 405.0], [61.987499, 19.0], [67.017899, 14.0], [68.994797, 51.0], [69.033798, 13.0], [71.0131, 768.0], [72.9925, 232.0], [73.0289, 45.0], [75.008102, 599.0], [77.889099, 12.0], [82.086998, 11.0], [83.013298, 16.0], [84.021004, 20.0], [85.0242, 20.0], [85.028999, 424.0], [86.032204, 18.0], [87.008301, 207.0], [89.024002, 60.0], [92.083504, 47.0], [95.013603, 25.0], [99.008301, 64.0], [101.023903, 21.0], [103.003304, 22.0], [112.985298, 13.0], [113.024498, 254.0], [114.027298, 15.0], [115.0028, 13.0], [118.334602, 12.0], [129.019394, 14.0], [139.967804, 12.0], [157.014099, 12.0], [169.284698, 17.0], [175.024994, 65.0], [193.035294, 91.0], [265.180511, 25.0], [379.212494, 14.0], [441.212891, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 268.0946 Da; putative annotation: salicin CollisionEnergy:205060; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349043", "EXTRACTSCAN": "27504", "SCANS": "27504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6920000000-460d3b4639fae826a6b0"}, "peaks": [[55.625702, 37.0], [56.225899, 29.0], [58.005299, 39.0], [59.0131, 284.0], [62.3787, 28.0], [69.034103, 57.0], [71.013397, 442.0], [72.992599, 43.0], [73.0289, 80.0], [79.709602, 31.0], [89.024101, 575.0], [93.034203, 180.0], [97.029503, 81.0], [99.008499, 81.0], [101.024399, 111.0], [113.0243, 41.0], [115.040802, 53.0], [117.035004, 34.0], [121.029404, 871.0], [123.036201, 56.0], [123.045197, 999.0], [125.024498, 286.0], [131.034805, 122.0], [135.262207, 33.0], [141.138901, 31.0], [145.030396, 38.0], [149.045197, 144.0], [173.919998, 40.0], [191.056396, 87.0], [233.066895, 290.0], [253.467102, 37.0], [293.087708, 565.0], [417.213104, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 124.089 Da; putative annotation: 2-Propyl-4-pentenoic acid; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:2732", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349044", "EXTRACTSCAN": "27505", "SCANS": "27505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9310000000-494e059021fca5ff0b29"}, "peaks": [[50.413898, 20.0], [59.012199, 34.0], [59.013699, 466.0], [67.329697, 16.0], [67.564201, 17.0], [69.0345, 47.0], [71.013901, 110.0], [72.993202, 22.0], [73.445099, 29.0], [81.034599, 26.0], [84.021797, 22.0], [84.679604, 18.0], [85.029602, 93.0], [87.008797, 27.0], [89.024498, 106.0], [94.3619, 20.0], [97.015503, 24.0], [97.065903, 999.0], [97.117599, 25.0], [99.045197, 52.0], [101.0242, 35.0], [103.040001, 32.0], [103.813202, 18.0], [116.325699, 22.0], [119.091103, 17.0], [120.870102, 19.0], [123.045303, 24.0], [127.669899, 19.0], [128.0354, 19.0], [129.345901, 19.0], [139.076401, 56.0], [144.188293, 18.0], [145.050903, 134.0], [146.560898, 22.0], [165.092407, 145.0], [181.087296, 49.0], [182.040405, 18.0], [199.851303, 99.0], [221.371704, 28.0], [241.119598, 55.0], [287.058502, 31.0], [287.1138, 125.0], [287.150513, 43.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:102040\"\" (delta mass: 314.1572 Da; putative annotation: N/A; putative formula: C17H22N4S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:2367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349045", "EXTRACTSCAN": "27506", "SCANS": "27506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-2902400000-d7ac0ad0aa0ca53a71a6"}, "peaks": [[51.898998, 75.0], [53.411201, 41.0], [59.012299, 162.0], [61.860199, 33.0], [62.454102, 36.0], [69.033096, 53.0], [70.820602, 70.0], [70.823997, 63.0], [71.012299, 155.0], [81.918701, 34.0], [83.011703, 37.0], [85.028, 47.0], [95.012199, 65.0], [101.022903, 39.0], [107.012199, 136.0], [108.020203, 394.0], [109.028, 580.0], [113.022499, 46.0], [120.477303, 38.0], [123.006897, 178.0], [124.014801, 37.0], [125.022697, 303.0], [135.043793, 45.0], [151.001801, 56.0], [152.009995, 241.0], [152.887604, 39.0], [153.017899, 191.0], [169.013, 241.0], [175.2966, 42.0], [195.067505, 39.0], [211.023193, 74.0], [266.454315, 38.0], [271.045685, 158.0], [313.055786, 61.0], [315.072601, 299.0], [328.601196, 44.0], [359.136688, 59.0], [371.134491, 360.0], [377.413086, 41.0], [423.092407, 192.0], [467.075806, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 565.455 Da; putative annotation: N/A; putative formula: C35H59N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:29300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349046", "EXTRACTSCAN": "27507", "SCANS": "27507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-5940030300-19e125af518491341d9c"}, "peaks": [[50.6203, 65.0], [59.014, 873.0], [71.014099, 222.0], [85.029701, 67.0], [87.3936, 59.0], [89.024696, 400.0], [89.111504, 57.0], [100.933899, 566.0], [101.024803, 230.0], [113.024696, 119.0], [118.992699, 94.0], [119.035896, 134.0], [120.013397, 64.0], [121.436096, 62.0], [129.019699, 89.0], [130.944504, 353.0], [131.035599, 67.0], [137.835907, 62.0], [138.800995, 83.0], [141.017303, 304.0], [142.021194, 115.0], [143.035706, 84.0], [149.046097, 123.0], [188.811996, 67.0], [237.223297, 80.0], [239.2397, 71.0], [241.2173, 99.0], [251.239807, 81.0], [253.218094, 162.0], [254.248901, 118.0], [255.233398, 72.0], [265.72049, 59.0], [266.24939, 81.0], [280.265991, 376.0], [294.280212, 120.0], [296.297089, 72.0], [364.073792, 61.0], [412.264404, 65.0], [550.521179, 716.0], [552.535828, 251.0], [577.091797, 64.0], [714.51593, 94.0], [714.592712, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 378.2781 Da; putative annotation: N/A; putative formula: C24H42O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C9_186:scan:2379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349047", "EXTRACTSCAN": "27508", "SCANS": "27508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9301040000-f4ca29c85fa577d3d612"}, "peaks": [[55.018002, 57.0], [59.012901, 733.0], [59.455502, 54.0], [59.705101, 53.0], [61.587101, 43.0], [71.0131, 474.0], [72.9925, 60.0], [73.028702, 144.0], [74.495003, 43.0], [79.956802, 156.0], [83.013199, 64.0], [85.028999, 191.0], [85.669502, 42.0], [89.023804, 298.0], [96.959702, 440.0], [99.008598, 64.0], [101.0242, 588.0], [107.195801, 52.0], [113.024002, 240.0], [119.034897, 113.0], [132.609604, 46.0], [161.045303, 120.0], [179.056198, 60.0], [277.913696, 45.0], [310.513092, 43.0], [312.818909, 46.0], [375.275391, 258.0], [400.278992, 54.0], [454.698608, 54.0], [537.327271, 999.0], [557.335388, 467.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 368.1848 Da; putative annotation: N/A; putative formula: C19H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097173_n:scan:1102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349048", "EXTRACTSCAN": "27509", "SCANS": "27509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-7984010000-4c07448005431c5ff86f"}, "peaks": [[52.7766, 54.0], [55.132401, 69.0], [57.0331, 74.0], [59.012402, 408.0], [71.012299, 290.0], [73.027901, 234.0], [85.028397, 104.0], [89.022903, 291.0], [99.044296, 81.0], [101.022903, 482.0], [113.163902, 73.0], [115.038696, 131.0], [119.033501, 103.0], [131.0336, 112.0], [151.0392, 99.0], [159.028595, 77.0], [159.545395, 79.0], [161.045303, 173.0], [163.060104, 182.0], [167.0336, 157.0], [181.050598, 139.0], [205.070694, 91.0], [209.045898, 121.0], [209.078903, 999.0], [223.134094, 146.0], [225.112503, 96.0], [277.068115, 155.0], [311.0784, 116.0], [317.068298, 298.0], [317.162598, 142.0], [371.207611, 231.0], [387.145813, 106.0], [503.250397, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 154.1723 Da; putative annotation: N/A; putative formula: C11H22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349049", "EXTRACTSCAN": "27510", "SCANS": "27510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh9-9404000000-6dbb95e2930a69e17ca8"}, "peaks": [[55.017799, 110.0], [57.033501, 43.0], [59.012901, 723.0], [59.966301, 30.0], [60.9743, 92.0], [71.013, 465.0], [72.992104, 27.0], [73.028702, 253.0], [78.964996, 74.0], [83.013298, 145.0], [85.0289, 268.0], [86.000504, 53.0], [87.007896, 31.0], [89.023903, 117.0], [95.013397, 23.0], [96.975899, 59.0], [97.028297, 24.0], [99.008301, 145.0], [101.017303, 24.0], [101.024101, 999.0], [113.024399, 188.0], [114.159302, 21.0], [143.035599, 24.0], [148.352997, 23.0], [150.360199, 23.0], [161.045303, 100.0], [188.035599, 23.0], [250.660904, 24.0], [278.960785, 27.0], [289.737701, 24.0], [313.257599, 83.0], [331.267212, 48.0], [333.2276, 237.0], [333.263306, 890.0], [333.325195, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380203-01_C26H30ClNO8_2-{7-Acetoxy-5-chloro-3-[(1E,3E)-3,5-dimethyl-1,3-heptadien-1-yl]-7-methyl-6,8-dioxo-7,8-dihydro-2(6H)-isoquinolinyl}pentanedioic acid (delta mass: 519.1761 Da; putative annotation: N/A; putative formula: C27H29N5O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1037.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_GG7_01_8243:scan:459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349050", "EXTRACTSCAN": "27511", "SCANS": "27511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0009000000-5c5484866b57868793af"}, "peaks": [[284.047394, 13.0], [310.144501, 58.0], [324.162811, 16.0], [328.110687, 318.0], [329.114685, 23.0], [346.121094, 17.0], [388.132202, 999.0], [389.135803, 114.0], [390.129608, 30.0], [474.169495, 30.0], [518.159607, 115.0], [519.161804, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 194.1148 Da; putative annotation: N/A; putative formula: C5H10N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:6_Schmitt_Kopplin_A5M_Neg_MS2_1_28_07_2021:scan:2071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349051", "EXTRACTSCAN": "27512", "SCANS": "27512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0056900000-29d63e96728902f7ae93"}, "peaks": [[97.029099, 333.0], [209.040298, 166.0], [209.1008, 166.0], [210.068405, 166.0], [211.076797, 166.0], [211.078293, 166.0], [211.115402, 166.0], [211.150894, 166.0], [213.133606, 166.0], [216.070908, 166.0], [223.069901, 166.0], [224.067795, 166.0], [225.084702, 166.0], [227.068497, 166.0], [229.124405, 166.0], [229.158295, 166.0], [229.164505, 333.0], [230.081497, 166.0], [231.099503, 166.0], [231.138306, 166.0], [234.054703, 166.0], [255.180206, 333.0], [257.153107, 333.0], [343.160187, 500.0], [359.158386, 333.0], [359.187408, 333.0], [361.158813, 333.0], [361.164612, 333.0], [361.166595, 333.0], [361.17041, 500.0], [361.174286, 666.0], [361.197601, 666.0], [361.2034, 333.0], [373.132202, 500.0], [373.167694, 333.0], [405.116394, 333.0], [405.120514, 500.0], [405.145111, 333.0], [405.1492, 666.0], [405.155396, 999.0], [405.159485, 832.0], [405.16571, 500.0], [405.173889, 333.0], [405.175903, 333.0], [405.186188, 500.0], [405.192413, 666.0], [405.196503, 333.0], [405.200592, 333.0], [405.202606, 333.0], [405.245789, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 94.1857 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_2:scan:4717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349052", "EXTRACTSCAN": "27513", "SCANS": "27513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9630000000-3e971c4892e1c23ede6b"}, "peaks": [[55.017502, 10.0], [57.0331, 60.0], [59.012402, 349.0], [71.012299, 119.0], [72.991402, 29.0], [73.028, 21.0], [75.007202, 201.0], [79.955803, 38.0], [83.012398, 11.0], [85.027901, 447.0], [86.031502, 11.0], [87.007103, 105.0], [89.022797, 107.0], [93.032898, 493.0], [94.0364, 13.0], [95.012199, 163.0], [99.007103, 225.0], [103.001999, 75.0], [111.007103, 19.0], [113.022697, 999.0], [114.026001, 22.0], [115.0019, 49.0], [117.017403, 114.0], [129.0177, 79.0], [146.059204, 55.0], [156.065002, 18.0], [157.012405, 34.0], [157.068497, 31.0], [164.929398, 18.0], [166.9086, 42.0], [175.023102, 165.0], [182.026306, 11.0], [188.091202, 11.0], [208.918793, 84.0], [209.959, 15.0], [221.231506, 12.0], [224.9823, 13.0], [226.016006, 263.0], [226.930695, 63.0], [251.053802, 26.0], [269.064789, 287.0], [269.146301, 15.0], [269.210388, 130.0], [269.24649, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 326.0458 Da; putative annotation: N/A; putative formula: C6H10N6O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:1434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349053", "EXTRACTSCAN": "27514", "SCANS": "27514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7209000000-7cf12ce78d51a7c4ade5"}, "peaks": [[62.662701, 12.0], [64.411598, 11.0], [71.012497, 12.0], [72.906502, 13.0], [78.957497, 633.0], [96.967903, 281.0], [96.986099, 11.0], [100.9077, 13.0], [106.749603, 13.0], [121.595802, 11.0], [124.005997, 20.0], [129.0177, 14.0], [135.029297, 92.0], [138.978806, 24.0], [145.013, 13.0], [147.028397, 44.0], [150.978195, 29.0], [188.689697, 12.0], [210.999603, 89.0], [221.550797, 15.0], [347.037689, 999.0], [348.039398, 42.0], [369.019806, 49.0], [374.507904, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptan-3-one (delta mass: 226.1067 Da; putative annotation: N/A; putative formula: C9H14N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-27:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349054", "EXTRACTSCAN": "27515", "SCANS": "27515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0114950000-3564ca6dba32c9ec71a0"}, "peaks": [[59.6073, 22.0], [119.049797, 39.0], [125.034599, 15.0], [141.065903, 12.0], [162.054504, 13.0], [167.082199, 11.0], [172.108597, 34.0], [174.954605, 21.0], [202.050003, 18.0], [214.155701, 38.0], [236.104706, 25.0], [278.150513, 60.0], [297.156097, 69.0], [311.171997, 521.0], [312.174896, 91.0], [323.17099, 21.0], [342.145905, 14.0], [403.196289, 21.0], [417.213715, 999.0], [418.216797, 229.0], [419.218414, 17.0], [429.2117, 14.0], [523.255493, 747.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 310.2188 Da; putative annotation: N/A; putative formula: C16H30N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-48_NEG:scan:1904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349055", "EXTRACTSCAN": "27516", "SCANS": "27516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc0-0023920000-7786484f132d6be5b89f"}, "peaks": [[166.627701, 21.0], [175.532898, 17.0], [187.0979, 240.0], [202.116592, 16.0], [221.332199, 18.0], [243.125305, 68.0], [261.132904, 320.0], [262.139801, 33.0], [262.656311, 17.0], [271.578888, 17.0], [275.167908, 463.0], [311.22641, 61.0], [311.800415, 18.0], [327.218811, 110.0], [328.222504, 92.0], [329.201508, 34.0], [329.232788, 653.0], [339.714386, 18.0], [348.629608, 20.0], [375.20639, 33.0], [385.221893, 18.0], [389.217712, 69.0], [394.59549, 19.0], [401.219788, 119.0], [402.222809, 27.0], [403.234985, 999.0], [404.235504, 88.0], [413.217712, 52.0], [415.233002, 133.0], [416.238495, 22.0], [417.250305, 33.0], [429.251801, 47.0], [430.256104, 85.0], [431.224792, 785.0], [432.234985, 64.0], [445.244995, 129.0], [456.234497, 36.0], [457.245087, 31.0], [471.420593, 19.0], [481.321594, 61.0], [498.321014, 39.0], [499.328003, 190.0], [501.765289, 18.0], [527.321777, 47.0], [529.338928, 80.0], [541.32312, 59.0], [554.345215, 55.0], [555.31958, 134.0], [565.568787, 18.0], [573.329773, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 266.0305 Da; putative annotation: N/A; putative formula: C7H11N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G1_4-:scan:5306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349056", "EXTRACTSCAN": "27517", "SCANS": "27517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9103000000-fe509baab493dfc1c4d0"}, "peaks": [[72.700798, 31.0], [78.959099, 999.0], [78.965202, 45.0], [96.969299, 522.0], [98.519501, 32.0], [102.165398, 30.0], [102.754303, 27.0], [111.021103, 93.0], [138.980804, 47.0], [150.980804, 67.0], [211.001099, 72.0], [251.6147, 31.0], [291.462402, 36.0], [323.025299, 661.0], [447.099213, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 338.283 Da; putative annotation: N/A; putative formula: C22H34N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060045:scan:3218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349057", "EXTRACTSCAN": "27518", "SCANS": "27518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0920200000-42f38169d32dcf77c76f"}, "peaks": [[110.025497, 183.0], [123.637001, 150.0], [129.019104, 153.0], [131.430206, 178.0], [131.456406, 190.0], [131.469406, 238.0], [131.484604, 392.0], [131.495193, 608.0], [131.503601, 265.0], [131.507996, 322.0], [131.521301, 386.0], [131.533005, 245.0], [131.553604, 251.0], [136.127106, 152.0], [147.276993, 153.0], [165.814102, 200.0], [180.331802, 151.0], [190.346802, 140.0], [192.123795, 148.0], [193.664597, 132.0], [200.831406, 177.0], [208.193604, 161.0], [208.889801, 162.0], [210.334595, 152.0], [220.573898, 142.0], [249.713699, 160.0], [279.233002, 497.0], [305.393585, 166.0], [369.606812, 148.0], [378.133087, 139.0], [402.301208, 173.0], [404.316101, 999.0], [405.319702, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 562.3372 Da; putative annotation: N/A; putative formula: C30H50N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.393000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep3:scan:2546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349058", "EXTRACTSCAN": "27519", "SCANS": "27519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9675800100-838008bf658b1716558d"}, "peaks": [[59.0121, 33.0], [59.013302, 440.0], [68.799103, 57.0], [71.011597, 13.0], [71.013496, 146.0], [73.029198, 22.0], [80.965103, 47.0], [83.013901, 12.0], [85.029503, 28.0], [87.008797, 53.0], [89.024498, 337.0], [97.029701, 38.0], [101.024696, 251.0], [113.024696, 124.0], [116.928902, 28.0], [119.035202, 131.0], [125.024696, 139.0], [135.031403, 10.0], [143.035095, 58.0], [149.045807, 12.0], [161.045807, 74.0], [164.986603, 22.0], [179.056396, 97.0], [221.0672, 38.0], [225.008102, 61.0], [235.082794, 179.0], [253.093201, 51.0], [263.077789, 21.0], [279.233612, 138.0], [287.077911, 57.0], [297.244202, 462.0], [305.088898, 64.0], [311.169312, 10.0], [397.135986, 730.0], [397.163513, 13.0], [415.14679, 999.0], [457.157104, 153.0], [741.377014, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 566.4555 Da; putative annotation: N/A; putative formula: C35H66OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.512000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096834_n:scan:3067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349059", "EXTRACTSCAN": "27520", "SCANS": "27520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-3390000000-eb390647f035fbf69525"}, "peaks": [[55.755798, 39.0], [58.034302, 35.0], [59.009998, 42.0], [59.012402, 404.0], [70.496101, 34.0], [71.012398, 297.0], [85.027901, 44.0], [85.913399, 39.0], [89.023102, 250.0], [101.022797, 297.0], [103.445503, 34.0], [113.023003, 184.0], [119.033501, 146.0], [161.044495, 108.0], [182.199097, 41.0], [199.169693, 133.0], [217.884399, 40.0], [219.218094, 43.0], [219.965393, 42.0], [225.185303, 256.0], [227.201202, 793.0], [235.081497, 69.0], [237.221603, 63.0], [253.217194, 999.0], [253.242401, 74.0], [255.234604, 221.0], [280.263702, 85.0], [281.249115, 126.0], [348.860687, 51.0], [349.883789, 49.0], [474.309509, 41.0], [536.505676, 117.0], [537.507324, 107.0], [651.290283, 46.0], [698.547424, 59.0], [715.761719, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 83.037 Da; putative annotation: N/A; putative formula: C4H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349060", "EXTRACTSCAN": "27521", "SCANS": "27521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdo-7900000000-8c828918fdc40e8500af"}, "peaks": [[57.034, 44.0], [58.029099, 34.0], [59.010601, 34.0], [59.013302, 432.0], [62.566299, 26.0], [68.3377, 28.0], [69.034203, 62.0], [71.013298, 525.0], [72.992699, 83.0], [73.029099, 90.0], [74.0243, 42.0], [79.956902, 28.0], [80.964798, 43.0], [82.029602, 54.0], [82.065804, 36.0], [84.045197, 68.0], [85.029198, 95.0], [87.008499, 117.0], [88.040199, 88.0], [89.023903, 197.0], [92.039902, 65.0], [92.045097, 44.0], [93.349403, 33.0], [94.029198, 29.0], [94.409302, 31.0], [96.045197, 51.0], [101.021797, 133.0], [102.053398, 563.0], [112.031303, 43.0], [112.068497, 31.0], [114.044296, 40.0], [114.991798, 115.0], [115.908997, 95.0], [116.909302, 66.0], [123.029198, 44.0], [126.041, 403.0], [128.020493, 30.0], [130.036499, 53.0], [144.052994, 999.0], [145.056503, 37.0], [174.066803, 37.0], [264.108704, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 180.0573 Da; putative annotation: N/A; putative formula: C13H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349061", "EXTRACTSCAN": "27522", "SCANS": "27522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9353000000-8ebf2b2936536b5edbf4"}, "peaks": [[53.6698, 20.0], [54.011002, 19.0], [59.012501, 999.0], [59.180401, 21.0], [69.089203, 103.0], [69.093498, 75.0], [71.012604, 116.0], [73.027901, 25.0], [77.051903, 26.0], [89.023399, 23.0], [95.049004, 28.0], [96.778702, 71.0], [101.023003, 66.0], [109.063904, 38.0], [121.028198, 29.0], [127.0541, 29.0], [151.075195, 51.0], [162.891403, 29.0], [177.0177, 36.0], [178.026505, 22.0], [183.044403, 26.0], [192.041, 34.0], [193.048996, 56.0], [193.065002, 131.0], [201.054703, 27.0], [208.051804, 34.0], [209.059494, 76.0], [211.075806, 37.0], [223.075394, 23.0], [225.090195, 125.0], [235.076004, 25.0], [237.055496, 204.0], [241.049393, 24.0], [242.058197, 78.0], [253.086395, 101.0], [255.066193, 43.0], [269.081512, 41.0], [285.112793, 92.0], [313.724213, 23.0], [327.088989, 25.0], [329.103607, 144.0], [341.137787, 25.0], [345.135712, 22.0], [359.077789, 35.0], [371.076691, 56.0], [389.079315, 31.0], [389.123505, 144.0], [389.177399, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 192.1167 Da; putative annotation: N/A; putative formula: C11H17N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349062", "EXTRACTSCAN": "27523", "SCANS": "27523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9701000000-bebeadc402f6c4229be6"}, "peaks": [[55.018799, 46.0], [59.014198, 999.0], [71.014099, 437.0], [73.030197, 153.0], [80.0942, 51.0], [83.014603, 112.0], [85.029602, 126.0], [89.024803, 256.0], [97.825798, 53.0], [98.874702, 48.0], [101.024803, 532.0], [113.024498, 256.0], [119.035202, 107.0], [127.001801, 339.0], [161.045807, 179.0], [165.093506, 116.0], [167.072098, 248.0], [209.067902, 50.0], [224.857895, 64.0], [297.076904, 64.0], [356.097809, 55.0], [371.078705, 68.0], [371.203888, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 46.0258 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349063", "EXTRACTSCAN": "27524", "SCANS": "27524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-2900000000-356b7b7d4afd40043991"}, "peaks": [[50.1007, 94.0], [56.230499, 104.0], [57.974602, 117.0], [61.2841, 96.0], [65.013298, 246.0], [78.957802, 286.0], [93.044296, 114.0], [109.039803, 151.0], [110.047302, 131.0], [112.993401, 101.0], [113.331497, 108.0], [121.028503, 166.0], [151.049698, 131.0], [153.065598, 999.0], [154.050095, 101.0], [162.838394, 225.0], [166.514404, 100.0], [179.044998, 607.0], [196.893997, 151.0], [197.056503, 619.0], [197.093002, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 308.1989 Da; putative annotation: N/A; putative formula: C18H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-ACR24b:scan:7992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349064", "EXTRACTSCAN": "27525", "SCANS": "27525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000000-80bbaf12b0f2eabca9d3"}, "peaks": [[54.1987, 60.0], [57.032799, 106.0], [59.012199, 999.0], [61.757301, 83.0], [71.012199, 283.0], [73.028, 129.0], [76.605904, 85.0], [87.007301, 127.0], [89.022797, 142.0], [95.520302, 84.0], [96.958397, 89.0], [101.022797, 271.0], [104.433403, 73.0], [108.994003, 95.0], [113.023201, 131.0], [119.033401, 112.0], [126.477303, 74.0], [142.616699, 72.0], [148.400208, 81.0], [156.9543, 112.0], [179.054092, 94.0], [189.194305, 84.0], [198.289398, 87.0], [204.636795, 95.0], [334.419586, 90.0], [351.312988, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 397.2381 Da; putative annotation: N/A; putative formula: C21H36NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "576.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:11965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349065", "EXTRACTSCAN": "27526", "SCANS": "27526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8791000000-6f828f4a4f643e81b16a"}, "peaks": [[53.543999, 45.0], [59.0131, 260.0], [61.987598, 151.0], [67.913696, 47.0], [71.013199, 322.0], [73.0289, 94.0], [77.450798, 50.0], [78.958504, 104.0], [85.0289, 107.0], [89.023903, 426.0], [89.026398, 68.0], [91.912399, 79.0], [91.914803, 59.0], [91.981102, 49.0], [99.008499, 61.0], [101.024101, 359.0], [112.985497, 79.0], [113.0243, 160.0], [125.0243, 86.0], [131.034897, 81.0], [143.034897, 64.0], [149.045502, 148.0], [161.045395, 154.0], [161.822601, 53.0], [165.128204, 246.0], [169.014206, 149.0], [174.955704, 79.0], [197.504593, 47.0], [202.264099, 51.0], [204.320801, 70.0], [215.673706, 48.0], [216.350906, 48.0], [224.069305, 224.0], [225.905701, 53.0], [247.2061, 122.0], [254.185898, 49.0], [262.187286, 53.0], [273.186493, 75.0], [291.196411, 999.0], [292.200104, 201.0], [298.314209, 52.0], [357.270905, 50.0], [382.926392, 60.0], [385.770905, 55.0], [386.333496, 68.0], [395.157898, 71.0], [399.239594, 150.0], [454.884186, 59.0], [516.273804, 167.0], [569.05719, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 44.0052 Da; putative annotation: N/A; putative formula: C5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:7373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349066", "EXTRACTSCAN": "27527", "SCANS": "27527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9876000000-0ffa31c9d8564dc0ebeb"}, "peaks": [[53.040699, 124.0], [59.012901, 583.0], [59.400799, 125.0], [61.987499, 239.0], [66.656097, 136.0], [71.012802, 578.0], [73.028503, 155.0], [83.694199, 117.0], [84.770302, 116.0], [89.023499, 430.0], [90.302399, 149.0], [95.109497, 140.0], [100.932404, 173.0], [101.023598, 253.0], [113.023598, 366.0], [115.919601, 268.0], [119.034698, 183.0], [130.086395, 194.0], [147.056198, 294.0], [151.0755, 145.0], [152.083603, 290.0], [153.0914, 555.0], [201.067902, 132.0], [205.123306, 261.0], [220.868103, 136.0], [220.889496, 240.0], [223.0625, 156.0], [237.088394, 999.0], [265.072815, 332.0], [301.399109, 121.0], [306.205688, 199.0], [315.677185, 125.0], [323.095398, 149.0], [326.115997, 224.0], [341.14801, 257.0], [385.141388, 283.0], [385.221893, 640.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 58.0047 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:10372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349067", "EXTRACTSCAN": "27528", "SCANS": "27528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5429000000-b442121d8daf8f30d798"}, "peaks": [[52.6996, 46.0], [54.289001, 50.0], [55.327301, 42.0], [59.013, 106.0], [61.987598, 41.0], [62.1152, 52.0], [71.013199, 101.0], [74.999001, 50.0], [82.116898, 53.0], [83.049599, 333.0], [89.023903, 260.0], [91.526802, 51.0], [91.913696, 165.0], [98.490196, 52.0], [109.014, 45.0], [109.029297, 204.0], [112.985397, 57.0], [121.029198, 345.0], [123.190804, 54.0], [133.300797, 51.0], [166.0271, 123.0], [169.014404, 86.0], [187.076004, 158.0], [189.055603, 73.0], [205.087097, 94.0], [219.103302, 94.0], [231.065796, 309.0], [232.069397, 57.0], [277.3237, 54.0], [282.556213, 62.0], [327.050903, 198.0], [327.940613, 62.0], [328.053406, 85.0], [353.102692, 677.0], [354.105804, 103.0], [355.112396, 55.0], [385.129211, 999.0], [386.13269, 244.0], [429.211212, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acerogenin G (delta mass: 100.0872 Da; putative annotation: N/A; putative formula: C2H8N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095746:DNS_G2_neg:scan:16933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349068", "EXTRACTSCAN": "27529", "SCANS": "27529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1914000000-87fac09438d9ca3ead87"}, "peaks": [[68.508202, 46.0], [99.924698, 367.0], [101.638496, 48.0], [102.932503, 194.0], [146.922104, 93.0], [164.083099, 417.0], [175.110596, 108.0], [177.755997, 52.0], [181.6371, 86.0], [181.655899, 126.0], [183.010696, 105.0], [191.1064, 999.0], [192.114197, 60.0], [192.927094, 51.0], [193.121902, 364.0], [203.102295, 52.0], [204.113693, 112.0], [218.974594, 135.0], [297.150787, 96.0], [316.059906, 54.0], [333.113586, 203.0], [351.432892, 50.0], [356.725006, 51.0], [368.196106, 391.0], [376.980804, 65.0], [379.225189, 334.0], [396.986908, 67.0], [397.077789, 126.0], [397.235413, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 563.4841 Da; putative annotation: N/A; putative formula: C35H66NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:8679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349069", "EXTRACTSCAN": "27530", "SCANS": "27530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-5580030900-35fe3de30b2610d8e7c3"}, "peaks": [[52.156898, 13.0], [55.327599, 14.0], [59.012699, 139.0], [59.546501, 13.0], [71.012703, 113.0], [81.7752, 15.0], [83.402397, 13.0], [89.023399, 315.0], [96.730797, 29.0], [101.023697, 118.0], [101.765999, 14.0], [112.207603, 13.0], [113.024101, 94.0], [119.034401, 120.0], [131.034805, 22.0], [143.035004, 34.0], [149.045807, 19.0], [161.045395, 24.0], [179.055801, 137.0], [249.945099, 19.0], [281.247986, 955.0], [293.229889, 17.0], [478.298889, 78.0], [562.520691, 342.0], [580.531128, 24.0], [724.249329, 33.0], [742.580688, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 87.8831 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.895000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:3660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349070", "EXTRACTSCAN": "27531", "SCANS": "27531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9600000000-b5044a88d55fb86e3bdd"}, "peaks": [[59.012299, 30.0], [78.957497, 250.0], [96.967903, 999.0], [111.018204, 586.0], [112.021797, 21.0], [119.048401, 14.0], [134.045303, 232.0], [158.923996, 20.0], [164.069794, 18.0], [168.988602, 23.0], [174.978806, 30.0], [192.988693, 25.0], [210.999405, 75.0], [234.975098, 14.0], [317.076691, 16.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060\"\" (delta mass: 294.0947 Da; putative annotation: N/A; putative formula: C11H18O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:4665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349071", "EXTRACTSCAN": "27532", "SCANS": "27532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k92-1900400000-8c956de650060b83c6d4"}, "peaks": [[59.013199, 28.0], [69.033997, 17.0], [71.013397, 100.0], [73.029099, 19.0], [81.034203, 17.0], [83.013496, 11.0], [85.029198, 104.0], [89.0242, 36.0], [93.034401, 23.0], [95.013702, 77.0], [97.029503, 16.0], [99.008698, 19.0], [101.0243, 14.0], [108.021698, 532.0], [109.029503, 197.0], [113.024498, 13.0], [121.029503, 90.0], [123.008797, 74.0], [123.045197, 73.0], [133.029602, 122.0], [135.045197, 70.0], [152.011505, 612.0], [153.019302, 105.0], [161.024506, 249.0], [179.034897, 34.0], [284.033203, 10.0], [285.0401, 13.0], [323.076813, 93.0], [447.115112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 43.9897 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:2724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349072", "EXTRACTSCAN": "27533", "SCANS": "27533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0900000000-0c253a3f56d1fdd1c532"}, "peaks": [[110.024696, 999.0], [138.056, 818.0], [140.035294, 102.0], [168.066406, 85.0], [182.045898, 28.0], [212.056396, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Met-Asp (delta mass: 42.0093 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:2014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349073", "EXTRACTSCAN": "27534", "SCANS": "27534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9300000000-9b9bb5191e64a5265d8a"}, "peaks": [[57.974899, 129.0], [57.975101, 191.0], [57.975399, 177.0], [57.975601, 109.0], [58.029202, 163.0], [58.0294, 198.0], [58.029598, 144.0], [59.013302, 145.0], [59.0135, 143.0], [71.012802, 259.0], [71.0131, 575.0], [71.013397, 916.0], [71.013702, 976.0], [71.013901, 651.0], [71.014198, 331.0], [73.029198, 156.0], [73.029503, 141.0], [88.039398, 362.0], [88.039803, 687.0], [88.040199, 999.0], [88.040604, 901.0], [88.041, 556.0], [88.041397, 238.0], [96.959297, 134.0], [96.959801, 204.0], [96.960197, 198.0], [96.960701, 126.0], [99.055298, 188.0], [99.055801, 340.0], [99.056198, 466.0], [99.056702, 383.0], [99.057198, 228.0], [115.0019, 126.0], [115.002502, 315.0], [115.002998, 521.0], [115.003601, 608.0], [115.004204, 434.0], [115.004799, 239.0], [132.030197, 125.0], [141.066193, 109.0], [141.067001, 132.0], [189.0672, 125.0], [189.068405, 267.0], [189.069595, 420.0], [189.070908, 428.0], [189.072098, 279.0], [189.073303, 137.0], [190.053497, 149.0], [190.054794, 162.0], [190.056, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6,7-Dimethoxy-1,4-dihydroindeno[1,2-c]pyrazol-3-yl)(3-fluorophenyl)amine (delta mass: 84.0928 Da; putative annotation: N/A; putative formula: C6H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:5129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349074", "EXTRACTSCAN": "27535", "SCANS": "27535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0009300000-42b9d2f9dc29e4f7efa1"}, "peaks": [[269.060486, 14.0], [322.104492, 12.0], [323.111511, 79.0], [324.114105, 178.0], [348.150909, 11.0], [350.130615, 34.0], [362.165405, 26.0], [377.158905, 145.0], [378.161499, 999.0], [392.182404, 25.0], [393.185608, 273.0], [408.208588, 649.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ357851 Aspirin|Acetyl salicilic acid|2-acetyloxybenzoic acid (delta mass: 422.1249 Da; putative annotation: N/A; putative formula: C20H27N2O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Pl.la._SPIL3_1-B,1_01_18242:scan:781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349075", "EXTRACTSCAN": "27536", "SCANS": "27536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0790000000-359195f083c4717e37e8"}, "peaks": [[93.033203, 47.0], [107.048401, 41.0], [108.025803, 12.0], [109.030098, 12.0], [113.0242, 34.0], [125.022903, 12.0], [135.046005, 28.0], [136.016693, 37.0], [136.941498, 23.0], [137.025604, 999.0], [138.025497, 69.0], [151.042496, 26.0], [152.015701, 14.0], [153.0383, 15.0], [161.056198, 16.0], [163.037903, 31.0], [179.037704, 162.0], [180.038406, 20.0], [181.051407, 55.0], [189.047607, 41.0], [191.035797, 19.0], [193.011902, 15.0], [195.028595, 52.0], [199.0578, 33.0], [205.056, 20.0], [209.0457, 123.0], [217.086594, 13.0], [221.044098, 41.0], [233.049896, 22.0], [234.049805, 22.0], [239.056702, 562.0], [240.058701, 68.0], [241.002106, 30.0], [255.052505, 89.0], [256.055298, 13.0], [257.084595, 14.0], [263.053711, 80.0], [281.066193, 767.0], [281.178101, 13.0], [282.069489, 79.0], [283.072693, 23.0], [285.079102, 13.0], [297.051086, 20.0], [298.069, 15.0], [299.072113, 34.0], [301.075012, 26.0], [319.077209, 17.0], [463.123993, 44.0], [481.135986, 85.0], [482.127991, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 796.3128 Da; putative annotation: N/A; putative formula: C42H52O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349076", "EXTRACTSCAN": "27537", "SCANS": "27537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9810000002-5d15dcea3ef24f341297"}, "peaks": [[59.013199, 999.0], [65.285896, 153.0], [71.013199, 533.0], [89.024101, 703.0], [90.160103, 160.0], [91.890404, 316.0], [97.788101, 160.0], [101.0242, 710.0], [102.978302, 185.0], [111.273003, 161.0], [113.024597, 616.0], [119.034698, 589.0], [135.579697, 185.0], [158.553207, 161.0], [159.481094, 156.0], [161.0457, 169.0], [221.066696, 359.0], [375.184906, 173.0], [750.367493, 233.0], [939.382996, 591.0], [957.611328, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (7E)-11,12-Dihydroxy-13-methoxy-4,5,8-trimethyl-3-(2-methylpropyl)-3,3a,4,6a,9,10,11,12,13,14-decahydro-1H-cycloundeca[d]isoindole-1,15(2H)-dione (delta mass: 46.0204 Da; putative annotation: N/A; putative formula: C5H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_RG11_01_8509:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349077", "EXTRACTSCAN": "27538", "SCANS": "27538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0026900000-4024465ffc49d70599c7"}, "peaks": [[221.1465, 100.0], [222.111694, 43.0], [272.209595, 156.0], [316.2323, 677.0], [356.249115, 76.0], [382.247711, 39.0], [400.250885, 999.0], [432.277802, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 312.0481 Da; putative annotation: N/A; putative formula: C13H12O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349078", "EXTRACTSCAN": "27539", "SCANS": "27539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9300000000-580377958847021f55fb"}, "peaks": [[53.430401, 25.0], [54.357399, 27.0], [59.013599, 141.0], [62.281601, 25.0], [71.013901, 156.0], [72.993202, 155.0], [75.004898, 57.0], [75.008904, 999.0], [80.705299, 36.0], [81.185097, 26.0], [84.451401, 33.0], [85.0298, 32.0], [91.989899, 46.0], [135.030807, 509.0], [165.041199, 141.0], [224.924606, 33.0], [281.583405, 36.0], [364.899597, 36.0], [397.636688, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-hydroxy-16-oxoserrulat-14-en-19-oic acid (delta mass: 4.1444 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088442:KU0036_ESI-_opt_MSMS_41_01_20747:scan:1851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349079", "EXTRACTSCAN": "27540", "SCANS": "27540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0970000000-d8e0ba8737324c729ae6"}, "peaks": [[51.167099, 17.0], [143.050598, 104.0], [144.057602, 33.0], [145.066193, 65.0], [147.090195, 19.0], [150.031494, 29.0], [157.063095, 65.0], [159.080307, 999.0], [160.086594, 194.0], [161.096207, 438.0], [162.098602, 86.0], [171.057907, 27.0], [173.067398, 98.0], [174.069504, 92.0], [175.075897, 377.0], [176.075302, 43.0], [177.054199, 59.0], [187.104202, 273.0], [188.090302, 31.0], [189.091904, 29.0], [190.133499, 17.0], [191.064407, 48.0], [192.049698, 17.0], [201.091797, 48.0], [202.094406, 49.0], [203.073303, 51.0], [204.078598, 29.0], [213.124496, 30.0], [216.112305, 19.0], [217.119598, 36.0], [227.142395, 62.0], [228.147095, 18.0], [257.189514, 370.0], [258.186401, 48.0], [267.168793, 35.0], [268.180603, 35.0], [269.148895, 59.0], [270.158905, 33.0], [283.176086, 39.0], [284.192902, 20.0], [285.184601, 760.0], [286.185089, 141.0], [287.202515, 111.0], [288.207306, 33.0], [289.216095, 347.0], [290.2146, 100.0], [329.173401, 56.0], [330.173615, 16.0], [331.195709, 42.0], [333.214691, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 289.0958 Da; putative annotation: N/A; putative formula: C8H15N7O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:3804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349080", "EXTRACTSCAN": "27541", "SCANS": "27541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3907000000-16e9c234f30aafb0bf28"}, "peaks": [[57.034599, 20.0], [59.0135, 96.0], [71.013603, 55.0], [75.008598, 49.0], [85.029198, 173.0], [89.0242, 25.0], [95.013496, 52.0], [96.535301, 20.0], [99.008499, 66.0], [103.003304, 37.0], [113.016602, 26.0], [113.024101, 420.0], [114.9338, 91.0], [115.003502, 24.0], [115.039803, 145.0], [117.018997, 38.0], [149.047897, 88.0], [150.055893, 291.0], [153.003693, 24.0], [164.070602, 20.0], [172.037399, 31.0], [175.024994, 106.0], [190.0513, 22.0], [192.066696, 44.0], [315.349091, 17.0], [326.089111, 112.0], [348.071289, 999.0], [348.120209, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 207.4752 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA2_HILICneg:scan:4343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349081", "EXTRACTSCAN": "27542", "SCANS": "27542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-9700000000-85a6eeffe1659abeeb67"}, "peaks": [[57.033298, 135.0], [59.012501, 682.0], [61.987099, 118.0], [71.012497, 500.0], [72.991798, 228.0], [73.028198, 101.0], [75.007401, 460.0], [78.957703, 49.0], [79.956001, 55.0], [85.028099, 959.0], [87.007401, 260.0], [89.023102, 186.0], [93.033203, 56.0], [95.012497, 207.0], [96.959, 82.0], [97.028198, 72.0], [99.007401, 332.0], [99.9245, 205.0], [100.932198, 100.0], [101.022903, 62.0], [103.002403, 133.0], [109.028, 69.0], [113.023102, 999.0], [114.026604, 60.0], [115.002296, 108.0], [115.919502, 306.0], [116.927299, 665.0], [117.018097, 148.0], [117.927399, 64.0], [123.044098, 64.0], [129.018097, 95.0], [135.043793, 74.0], [139.039001, 106.0], [149.060104, 94.0], [165.054596, 51.0], [175.023804, 131.0], [177.054794, 191.0], [179.033905, 53.0], [179.070602, 78.0], [191.070297, 113.0], [193.035904, 74.0], [193.048294, 72.0], [195.065796, 59.0], [205.049896, 62.0], [218.995605, 77.0], [235.060898, 87.0], [274.882202, 66.0], [314.873688, 47.0], [363.165497, 60.0], [370.868011, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 116.0836 Da; putative annotation: N/A; putative formula: C6H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:1793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349082", "EXTRACTSCAN": "27543", "SCANS": "27543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9370000000-f06f49276a65fd6be8f7"}, "peaks": [[55.720798, 32.0], [57.033199, 61.0], [59.009602, 37.0], [59.0126, 759.0], [63.8895, 30.0], [69.032997, 31.0], [69.624802, 67.0], [69.628601, 65.0], [71.012398, 294.0], [71.048798, 89.0], [72.991798, 29.0], [73.028099, 49.0], [75.007401, 186.0], [76.862701, 29.0], [83.049004, 217.0], [85.028099, 133.0], [85.064598, 69.0], [87.0439, 105.0], [89.023102, 109.0], [96.777, 33.0], [96.7826, 37.0], [99.0438, 242.0], [101.023102, 138.0], [113.022598, 74.0], [115.0383, 128.0], [115.075203, 74.0], [116.187401, 32.0], [117.054497, 219.0], [119.032997, 56.0], [131.033493, 64.0], [140.604996, 34.0], [145.0495, 67.0], [145.085602, 32.0], [150.054901, 58.0], [194.082199, 32.0], [261.134308, 372.0], [279.108093, 999.0], [279.143494, 769.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 980.1749 Da; putative annotation: N/A; putative formula: C43H20N26OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1339.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349083", "EXTRACTSCAN": "27544", "SCANS": "27544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-0900000000-dc4c398587b7c1ff2aa5"}, "peaks": [[123.043701, 25.0], [133.028198, 101.0], [134.035599, 12.0], [135.033005, 13.0], [135.043793, 675.0], [136.047302, 23.0], [161.023193, 999.0], [162.026703, 26.0], [177.019104, 13.0], [178.026794, 14.0], [179.033905, 555.0], [180.037704, 19.0], [197.044601, 281.0], [197.063004, 11.0], [198.048096, 11.0], [267.065613, 11.0], [309.040405, 24.0], [311.056091, 14.0], [327.051086, 21.0], [359.076508, 128.0], [360.083099, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 39.9595 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349084", "EXTRACTSCAN": "27545", "SCANS": "27545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9500000000-579f4af9dbed3ceef4cc"}, "peaks": [[52.5275, 22.0], [53.8606, 24.0], [55.0173, 30.0], [57.033298, 55.0], [59.012501, 443.0], [62.9627, 45.0], [68.554604, 29.0], [71.012497, 198.0], [72.991699, 85.0], [73.028198, 32.0], [75.007301, 999.0], [79.9562, 36.0], [85.028, 141.0], [87.0075, 132.0], [89.023003, 221.0], [92.926598, 102.0], [94.923798, 47.0], [96.958702, 42.0], [96.9683, 40.0], [99.007401, 130.0], [101.023003, 130.0], [113.023102, 41.0], [117.753601, 24.0], [122.041298, 25.0], [124.006104, 86.0], [129.018097, 235.0], [133.993607, 29.0], [135.028397, 226.0], [135.624802, 25.0], [138.021194, 32.0], [138.968201, 28.0], [146.916702, 26.0], [154.061493, 34.0], [165.039795, 50.0], [168.789703, 26.0], [177.039902, 65.0], [181.072006, 27.0], [195.049896, 450.0], [199.036896, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 334.0723 Da; putative annotation: N/A; putative formula: C13H18O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096945_n:scan:972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349085", "EXTRACTSCAN": "27546", "SCANS": "27546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9213000000-2f8646334afc2969b443"}, "peaks": [[50.829399, 23.0], [58.444302, 27.0], [59.012402, 999.0], [62.866699, 23.0], [64.250801, 25.0], [71.008698, 45.0], [71.012299, 486.0], [85.028, 70.0], [89.023003, 648.0], [96.180801, 24.0], [96.959, 130.0], [101.023102, 73.0], [105.069603, 57.0], [112.556801, 25.0], [113.023102, 80.0], [123.080002, 27.0], [125.215103, 27.0], [127.0868, 28.0], [130.676498, 25.0], [131.033401, 56.0], [137.059402, 37.0], [137.817596, 36.0], [138.432098, 32.0], [148.915695, 29.0], [149.044907, 35.0], [151.038605, 61.0], [152.046799, 41.0], [153.054596, 64.0], [167.070404, 70.0], [210.002808, 27.0], [229.087097, 54.0], [243.033096, 57.0], [244.110596, 89.0], [259.135895, 59.0], [288.101501, 98.0], [289.071503, 29.0], [292.131714, 45.0], [303.122986, 205.0], [307.157501, 47.0], [315.125885, 47.0], [318.110901, 33.0], [321.13501, 55.0], [333.134705, 354.0], [351.145294, 46.0], [363.076111, 56.0], [393.888214, 28.0], [423.098389, 54.0], [473.860504, 31.0], [483.120392, 68.0], [483.185394, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Carboxybenzeneboronic acid (delta mass: 95.0968 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349086", "EXTRACTSCAN": "27547", "SCANS": "27547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0950000000-084383eb4b706fb89acb"}, "peaks": [[75.4618, 24.0], [79.9571, 89.0], [79.961601, 24.0], [82.642502, 26.0], [88.914101, 29.0], [128.035202, 106.0], [129.0383, 104.0], [130.087204, 815.0], [131.011307, 29.0], [131.081802, 44.0], [131.090698, 635.0], [152.345505, 29.0], [159.108795, 35.0], [165.042999, 114.0], [171.150208, 33.0], [172.1539, 75.0], [180.066498, 685.0], [181.106598, 53.0], [197.128998, 39.0], [198.133408, 381.0], [206.498596, 35.0], [216.1427, 51.0], [242.122498, 999.0], [260.023407, 398.0], [260.133514, 524.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 452.3869 Da; putative annotation: N/A; putative formula: C28H52O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.432000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:2549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349087", "EXTRACTSCAN": "27548", "SCANS": "27548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5291000000-50ea26dd166a8befc4df"}, "peaks": [[53.397999, 11.0], [59.012501, 161.0], [59.738998, 12.0], [67.526398, 78.0], [71.012497, 143.0], [73.027901, 50.0], [82.7603, 13.0], [83.012604, 54.0], [85.028, 15.0], [89.023003, 249.0], [101.023102, 86.0], [113.023102, 93.0], [119.033203, 13.0], [121.153, 13.0], [121.563599, 12.0], [131.033401, 67.0], [149.044495, 59.0], [191.055298, 17.0], [225.185394, 999.0], [243.196304, 164.0], [249.184494, 14.0], [253.2173, 63.0], [285.207306, 38.0], [353.103485, 12.0], [375.2388, 236.0], [417.249115, 52.0], [451.379211, 48.0], [601.432617, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 67.9895 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P28_NEG:scan:2636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349088", "EXTRACTSCAN": "27549", "SCANS": "27549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-6970000000-d9ba755753c3c3878fa4"}, "peaks": [[59.012299, 69.0], [63.022701, 125.0], [65.0019, 106.0], [67.017303, 64.0], [69.292702, 206.0], [69.296898, 165.0], [75.007599, 52.0], [79.9561, 153.0], [85.325302, 57.0], [89.038399, 351.0], [91.017799, 125.0], [93.033302, 87.0], [96.776398, 109.0], [96.781898, 90.0], [107.012497, 105.0], [119.0485, 65.0], [121.028198, 95.0], [123.0438, 111.0], [133.028198, 187.0], [135.007095, 134.0], [161.022202, 71.0], [174.886002, 58.0], [177.003799, 92.0], [177.018402, 999.0], [177.055099, 82.0], [184.875595, 69.0], [185.874893, 106.0], [186.872696, 89.0], [202.886002, 101.0], [220.844696, 296.0], [220.988602, 78.0], [221.008896, 907.0], [221.045395, 144.0], [221.082397, 137.0], [221.117905, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 70.0795 Da; putative annotation: N/A; putative formula: C5H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:4543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349089", "EXTRACTSCAN": "27550", "SCANS": "27550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7930100000-cc466e17a00e7cd9dbc6"}, "peaks": [[59.012798, 590.0], [71.012802, 468.0], [73.028702, 147.0], [74.023697, 743.0], [74.833199, 88.0], [85.028397, 218.0], [87.007896, 99.0], [88.039497, 166.0], [89.023399, 857.0], [101.023399, 288.0], [113.023399, 369.0], [114.055099, 143.0], [119.033997, 175.0], [124.039398, 121.0], [126.018799, 256.0], [127.050301, 257.0], [128.034393, 999.0], [130.086594, 153.0], [131.034195, 150.0], [145.060898, 172.0], [149.0448, 129.0], [171.076996, 683.0], [185.054993, 186.0], [189.066498, 246.0], [222.292801, 139.0], [223.108902, 296.0], [230.066803, 177.0], [241.119293, 124.0], [242.115204, 137.0], [251.103104, 494.0], [267.140198, 109.0], [289.116913, 126.0], [298.142212, 264.0], [323.123901, 197.0], [325.113495, 129.0], [395.194397, 110.0], [413.112091, 169.0], [413.211792, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 436.1364 Da; putative annotation: N/A; putative formula: C34H16N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "795.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349090", "EXTRACTSCAN": "27551", "SCANS": "27551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0910000000-24db9bd2bece7e404639"}, "peaks": [[72.991699, 112.0], [109.028099, 10.0], [123.0438, 44.0], [133.028198, 22.0], [135.0439, 757.0], [136.047607, 22.0], [149.059494, 12.0], [161.0233, 999.0], [161.059204, 33.0], [162.026993, 29.0], [179.034103, 247.0], [179.070099, 126.0], [197.044693, 364.0], [198.048599, 11.0], [205.049896, 251.0], [223.059799, 98.0], [359.077087, 50.0], [403.101807, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 193.9458 Da; putative annotation: N/A; putative formula: C3H2N2O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:7264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349091", "EXTRACTSCAN": "27552", "SCANS": "27552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-9806000000-39d8e0942b7dc2121d73"}, "peaks": [[57.033001, 56.0], [59.012299, 355.0], [71.012299, 183.0], [71.177399, 14.0], [72.991501, 67.0], [73.027802, 33.0], [75.003197, 19.0], [75.007202, 182.0], [78.957497, 135.0], [85.022301, 28.0], [85.027901, 432.0], [87.007301, 84.0], [89.022697, 50.0], [90.009003, 14.0], [95.012199, 150.0], [96.967598, 21.0], [99.007103, 193.0], [101.022598, 16.0], [103.001801, 39.0], [104.908798, 17.0], [110.973999, 51.0], [112.014603, 48.0], [113.022697, 812.0], [115.001801, 52.0], [117.017601, 82.0], [118.902702, 210.0], [121.027702, 48.0], [124.005203, 23.0], [129.017303, 58.0], [135.029099, 23.0], [156.927002, 69.0], [156.962402, 24.0], [157.012497, 31.0], [164.070099, 15.0], [171.100906, 22.0], [175.022797, 100.0], [191.066498, 41.0], [193.082596, 170.0], [197.004501, 36.0], [204.963196, 29.0], [210.998993, 24.0], [309.093903, 83.0], [368.970001, 400.0], [369.020203, 79.0], [369.114014, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 286.0719 Da; putative annotation: N/A; putative formula: C11H15N2O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:1789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349092", "EXTRACTSCAN": "27553", "SCANS": "27553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9308000000-f527f333996c4e8a7fb6"}, "peaks": [[64.950996, 34.0], [78.946198, 16.0], [78.957497, 706.0], [78.971901, 13.0], [96.967903, 299.0], [135.029404, 77.0], [138.978699, 18.0], [150.978607, 39.0], [167.019196, 82.0], [173.9646, 123.0], [192.989197, 19.0], [210.999405, 84.0], [346.05481, 27.0], [347.037292, 999.0], [348.040405, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 4-hydroxy-3,5-dimethoxybenzoate (delta mass: 44.0518 Da; putative annotation: N/A; putative formula: H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:2626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349093", "EXTRACTSCAN": "27554", "SCANS": "27554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-0190000000-daf0825ed20f8da16097"}, "peaks": [[54.118, 11.0], [55.8894, 13.0], [57.033501, 18.0], [58.071201, 13.0], [58.427101, 12.0], [59.012798, 23.0], [66.674797, 12.0], [71.049301, 16.0], [73.028, 18.0], [85.064598, 21.0], [87.043999, 30.0], [97.590401, 14.0], [98.954697, 24.0], [111.080704, 22.0], [112.394997, 13.0], [123.080002, 14.0], [151.112, 25.0], [153.091599, 19.0], [154.062607, 18.0], [155.070694, 13.0], [167.106796, 31.0], [167.143295, 188.0], [174.078201, 16.0], [182.060501, 16.0], [183.0672, 37.0], [185.070099, 19.0], [193.122696, 48.0], [197.067596, 13.0], [197.084595, 159.0], [211.052597, 96.0], [211.072601, 24.0], [211.133804, 223.0], [211.168106, 17.0], [212.058594, 28.0], [212.107803, 362.0], [213.065704, 40.0], [220.2771, 24.0], [220.301697, 26.0], [225.066605, 438.0], [226.074493, 570.0], [227.081299, 57.0], [227.118301, 52.0], [237.111801, 35.0], [239.0811, 28.0], [240.090393, 460.0], [254.105194, 36.0], [255.064896, 33.0], [255.113907, 999.0], [255.160995, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 423.226 Da; putative annotation: N/A; putative formula: C25H34N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "572.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D2:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349094", "EXTRACTSCAN": "27555", "SCANS": "27555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5590000000-e658d3c0dac21091ef75"}, "peaks": [[51.306702, 11.0], [51.602501, 13.0], [59.0131, 143.0], [60.258202, 11.0], [71.013199, 159.0], [75.8508, 13.0], [85.0289, 27.0], [89.024002, 363.0], [101.024101, 88.0], [113.024597, 49.0], [119.034798, 16.0], [125.0243, 115.0], [125.097099, 15.0], [131.035202, 116.0], [148.375504, 15.0], [149.045502, 151.0], [152.995499, 20.0], [187.0979, 24.0], [191.056198, 73.0], [235.170502, 999.0], [261.874786, 16.0], [280.173187, 17.0], [293.088287, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 226.1203 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_C1:scan:954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349095", "EXTRACTSCAN": "27556", "SCANS": "27556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-8947d6391d4f0dc7fc46"}, "peaks": [[50.677799, 27.0], [58.1236, 29.0], [59.0131, 211.0], [59.770599, 31.0], [69.181999, 34.0], [71.013397, 90.0], [73.0289, 77.0], [74.057297, 32.0], [83.013397, 83.0], [84.1399, 32.0], [85.007401, 34.0], [88.177803, 31.0], [92.505203, 30.0], [97.676003, 31.0], [98.751801, 37.0], [101.024002, 98.0], [123.008904, 62.0], [124.016502, 329.0], [125.0243, 97.0], [138.032303, 67.0], [139.0401, 999.0], [139.050797, 61.0], [139.113297, 127.0], [165.092407, 125.0], [181.123795, 141.0], [183.103104, 238.0], [225.112198, 75.0], [243.122406, 38.0], [244.922394, 36.0], [252.890793, 39.0], [517.508301, 40.0], [527.20813, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 15.9928 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:1961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349096", "EXTRACTSCAN": "27557", "SCANS": "27557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-2930000000-1c88ad4610c5d94211d1"}, "peaks": [[59.012299, 341.0], [71.012299, 109.0], [75.007103, 164.0], [78.957603, 100.0], [85.027901, 357.0], [87.007202, 56.0], [89.022903, 59.0], [95.0121, 120.0], [96.007301, 224.0], [99.006897, 199.0], [99.924202, 93.0], [100.902199, 63.0], [109.027702, 346.0], [110.023003, 59.0], [113.022697, 770.0], [113.033096, 80.0], [113.042801, 64.0], [114.017799, 94.0], [114.054497, 189.0], [116.926498, 110.0], [117.017197, 88.0], [124.0056, 438.0], [127.049599, 143.0], [128.033798, 410.0], [129.017807, 83.0], [135.029404, 951.0], [153.065201, 147.0], [154.012802, 121.0], [167.020401, 62.0], [171.040207, 292.0], [171.075699, 999.0], [175.022903, 133.0], [182.024094, 69.0], [182.044006, 52.0], [203.0495, 56.0], [207.911102, 111.0], [222.010803, 72.0], [225.087601, 50.0], [242.015594, 54.0], [242.111694, 61.0], [251.065094, 156.0], [268.091888, 308.0], [284.267792, 190.0], [284.934113, 293.0], [285.016998, 66.0], [285.059387, 273.0], [285.104614, 52.0], [285.1409, 332.0], [285.205109, 172.0], [285.268707, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 176.0324 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:2907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349097", "EXTRACTSCAN": "27558", "SCANS": "27558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-1900000000-980ec41cf3df981d9a7a"}, "peaks": [[56.405399, 10.0], [58.792702, 11.0], [59.012402, 45.0], [64.370499, 10.0], [67.0177, 19.0], [71.012604, 67.0], [72.991798, 15.0], [74.3964, 10.0], [75.0075, 14.0], [85.028099, 94.0], [87.007301, 18.0], [89.023201, 13.0], [91.806602, 12.0], [93.033203, 111.0], [95.012497, 31.0], [97.028297, 14.0], [99.0075, 23.0], [111.0438, 45.0], [113.023201, 111.0], [115.002098, 14.0], [117.018402, 11.0], [129.017899, 14.0], [133.028503, 29.0], [135.044006, 600.0], [137.0233, 68.0], [139.776001, 10.0], [145.060898, 19.0], [155.033905, 68.0], [161.023605, 224.0], [173.0448, 862.0], [173.060196, 26.0], [174.439804, 12.0], [175.024002, 30.0], [177.055496, 16.0], [179.034195, 999.0], [184.810394, 11.0], [191.055405, 478.0], [191.072693, 21.0], [203.034195, 20.0], [228.4646, 11.0], [255.066498, 19.0], [260.8573, 11.0], [311.077911, 19.0], [321.229797, 13.0], [335.077087, 67.0], [337.055603, 37.0], [353.086792, 98.0], [355.066803, 65.0], [511.107788, 19.0], [529.1203, 388.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 136.0525 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349098", "EXTRACTSCAN": "27559", "SCANS": "27559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bwi-9642000000-6b98d122ab62da355789"}, "peaks": [[57.033501, 387.0], [59.012798, 334.0], [71.012802, 116.0], [72.991997, 179.0], [73.028603, 226.0], [79.956299, 72.0], [83.012703, 154.0], [83.049103, 712.0], [85.028297, 150.0], [87.007698, 999.0], [95.049004, 93.0], [97.028297, 107.0], [97.065201, 187.0], [99.007896, 101.0], [99.044098, 157.0], [101.023102, 85.0], [109.028603, 97.0], [109.064796, 97.0], [111.0439, 130.0], [111.080597, 83.0], [113.023399, 87.0], [113.0597, 116.0], [121.064697, 118.0], [123.043602, 112.0], [123.080498, 123.0], [125.059502, 115.0], [127.039001, 549.0], [137.059494, 105.0], [137.096207, 138.0], [139.075394, 153.0], [151.075699, 97.0], [153.054596, 84.0], [163.0755, 97.0], [163.112, 142.0], [167.070602, 116.0], [179.107101, 82.0], [181.122696, 83.0], [207.1026, 156.0], [219.316101, 250.0], [225.076508, 92.0], [225.112793, 254.0], [251.093002, 91.0], [255.031693, 654.0], [255.083801, 73.0], [269.103088, 357.0], [269.138397, 103.0], [295.118988, 77.0], [313.036987, 232.0], [313.091888, 431.0], [313.129486, 490.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 124.0883 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:5539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349099", "EXTRACTSCAN": "27560", "SCANS": "27560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9611100000-f7b3f612747ac15d6141"}, "peaks": [[53.862801, 115.0], [57.253201, 126.0], [59.013199, 565.0], [69.737297, 113.0], [71.013298, 598.0], [84.498299, 128.0], [89.024101, 999.0], [96.852303, 135.0], [101.0242, 243.0], [113.0243, 277.0], [119.034897, 305.0], [123.081497, 157.0], [164.5112, 137.0], [169.476898, 133.0], [170.552597, 122.0], [179.020798, 158.0], [181.679092, 159.0], [191.428696, 132.0], [197.032104, 138.0], [197.252197, 136.0], [217.014008, 172.0], [234.969101, 132.0], [293.814697, 151.0], [300.406403, 166.0], [331.840302, 156.0], [421.207886, 169.0], [430.559814, 138.0], [445.893311, 160.0], [459.138489, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00238 PG 32:1 (delta mass: 720.4918 Da; putative annotation: N/A; putative formula: C40H68N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1439.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:6445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349100", "EXTRACTSCAN": "27561", "SCANS": "27561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-2b33ac2907a00ce7f89e"}, "peaks": [[152.9953, 65.0], [171.005905, 22.0], [227.032501, 10.0], [253.217499, 999.0], [255.233093, 394.0], [391.2258, 24.0], [465.262299, 18.0], [483.273102, 34.0], [719.487915, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bio2_000792 CollisionEnergy:102040 (delta mass: 79.1723 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349101", "EXTRACTSCAN": "27562", "SCANS": "27562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-8920600000-bc74dc6e8601fc36c06e"}, "peaks": [[58.935799, 32.0], [60.609699, 33.0], [68.128197, 34.0], [69.909698, 37.0], [73.080498, 33.0], [74.019302, 64.0], [74.023399, 917.0], [79.9562, 95.0], [81.608704, 38.0], [83.423401, 34.0], [88.986603, 38.0], [95.751297, 34.0], [96.958801, 91.0], [97.632401, 39.0], [109.512497, 40.0], [130.405396, 38.0], [134.036102, 153.0], [149.059906, 485.0], [153.430603, 37.0], [169.999802, 35.0], [173.060196, 339.0], [174.955704, 359.0], [178.576401, 40.0], [200.9646, 55.0], [209.028305, 40.0], [217.050598, 278.0], [217.654999, 40.0], [367.118988, 87.0], [446.232208, 44.0], [446.292114, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-[(3-acetyl-2,6-dihydroxy-5-methylphenyl)methyl]-3-hydroxy-2-methyl-2H-furan-5-one (delta mass: 54.4126 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S074:scan:10720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349102", "EXTRACTSCAN": "27563", "SCANS": "27563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0918000000-b0f7787ac85df8d3bcd5"}, "peaks": [[108.020897, 421.0], [109.022499, 18.0], [113.025497, 28.0], [134.033905, 10.0], [162.033997, 101.0], [163.053299, 88.0], [165.042206, 999.0], [166.046005, 84.0], [167.039001, 23.0], [167.059097, 23.0], [175.027695, 58.0], [177.019302, 35.0], [177.043701, 70.0], [178.0504, 100.0], [179.057007, 12.0], [213.054703, 77.0], [217.095993, 39.0], [261.058685, 57.0], [262.077087, 64.0], [273.072113, 131.0], [332.114594, 32.0], [335.126007, 32.0], [339.047913, 32.0], [339.079102, 137.0], [340.072601, 130.0], [341.021912, 65.0], [341.039886, 137.0], [341.074799, 33.0], [342.117706, 243.0], [343.059814, 74.0], [343.100311, 443.0], [344.104614, 138.0], [344.133087, 114.0], [345.072296, 65.0], [345.1073, 99.0], [345.127686, 33.0], [345.162506, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dioleoyl-sn-glycero-3-phospho-(1'-myo-inositol) (delta mass: 83.9524 Da; putative annotation: N/A; putative formula: C3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ma_neg:scan:10833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349103", "EXTRACTSCAN": "27564", "SCANS": "27564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0190010000-b6fc13b2bd8383b3ba62"}, "peaks": [[67.946297, 14.0], [74.407898, 16.0], [78.958, 63.0], [88.2472, 15.0], [94.458199, 16.0], [96.9683, 29.0], [100.788597, 16.0], [100.797096, 17.0], [135.021896, 19.0], [152.994095, 166.0], [193.412201, 16.0], [222.998901, 110.0], [241.009796, 525.0], [259.019592, 45.0], [281.246002, 999.0], [297.036407, 93.0], [365.338806, 143.0], [417.237396, 189.0], [579.289978, 189.0], [597.299805, 48.0], [861.542114, 180.0], [945.62677, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 326.1518 Da; putative annotation: N/A; putative formula: C20H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098496_n:scan:1245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349104", "EXTRACTSCAN": "27565", "SCANS": "27565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9560100000-87114bbc5aa581c1eb4a"}, "peaks": [[50.176899, 24.0], [56.5965, 28.0], [56.9636, 21.0], [59.009701, 34.0], [59.012402, 419.0], [61.532501, 23.0], [71.012199, 122.0], [73.027802, 62.0], [73.822197, 27.0], [79.9562, 38.0], [81.400101, 24.0], [83.048401, 30.0], [85.027901, 84.0], [87.007401, 64.0], [87.043701, 30.0], [89.022903, 66.0], [96.958504, 111.0], [96.968498, 29.0], [97.028198, 29.0], [99.043602, 40.0], [101.022797, 117.0], [103.9814, 26.0], [113.023201, 70.0], [125.095398, 30.0], [129.702698, 26.0], [131.746902, 28.0], [131.843597, 26.0], [141.054703, 27.0], [144.488907, 27.0], [161.044601, 157.0], [163.060593, 52.0], [169.520798, 28.0], [171.100693, 31.0], [181.049393, 42.0], [187.096802, 31.0], [199.640198, 32.0], [297.149597, 999.0], [313.167206, 71.0], [409.184387, 35.0], [426.911499, 28.0], [459.223206, 155.0], [477.200806, 64.0], [505.225311, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 597.4976 Da; putative annotation: N/A; putative formula: C36H63N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "776.554000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H6_neg2_BR1:scan:6588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349105", "EXTRACTSCAN": "27566", "SCANS": "27566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-9301000400-6d57380edb28487e7da0"}, "peaks": [[59.012199, 123.0], [69.081497, 530.0], [69.0858, 563.0], [71.012497, 103.0], [73.612999, 42.0], [77.560097, 44.0], [81.173698, 54.0], [89.022903, 247.0], [97.2659, 93.0], [101.022903, 134.0], [113.022598, 105.0], [119.0336, 179.0], [119.7854, 43.0], [121.418404, 40.0], [143.033905, 80.0], [161.044403, 59.0], [179.055801, 155.0], [222.910004, 52.0], [247.384003, 45.0], [251.221695, 40.0], [290.91449, 46.0], [326.270111, 364.0], [437.589691, 44.0], [568.501587, 61.0], [730.548279, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid (delta mass: 46.0058 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_157NEG:scan:3188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349106", "EXTRACTSCAN": "27567", "SCANS": "27567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-4aca399b68ec6a316206"}, "peaks": [[60.1745, 75.0], [71.014198, 127.0], [72.227402, 83.0], [73.915802, 69.0], [74.154503, 80.0], [74.363899, 88.0], [79.459801, 82.0], [85.030098, 155.0], [100.837502, 92.0], [101.024902, 247.0], [107.051102, 558.0], [111.312698, 87.0], [113.025101, 199.0], [113.807198, 84.0], [149.723801, 80.0], [151.041397, 999.0], [161.046906, 198.0], [163.615799, 92.0], [167.924194, 90.0], [173.466705, 92.0], [222.949997, 91.0], [225.131302, 86.0], [313.096588, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 25.8222 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.842000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:3533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349107", "EXTRACTSCAN": "27568", "SCANS": "27568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9200000000-cfb1f2c781bffeb45ff5"}, "peaks": [[61.988201, 74.0], [65.9991, 67.0], [91.018997, 999.0], [92.0224, 320.0], [92.996101, 114.0], [123.080704, 65.0], [134.024994, 174.0], [135.028503, 126.0], [142.9935, 95.0], [158.500504, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl orsellincarboxylate (delta mass: 168.1277 Da; putative annotation: N/A; putative formula: C9H16N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-01:scan:1183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349108", "EXTRACTSCAN": "27569", "SCANS": "27569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1894000000-b47dd8bccbc1ade02cc3"}, "peaks": [[59.0131, 111.0], [86.0606, 43.0], [94.065903, 31.0], [96.9599, 100.0], [109.065903, 39.0], [120.081802, 632.0], [121.085197, 75.0], [124.076698, 326.0], [130.087204, 23.0], [134.061203, 57.0], [134.097702, 30.0], [136.076706, 36.0], [138.092407, 80.0], [148.076797, 349.0], [149.0802, 30.0], [150.092606, 49.0], [152.071701, 122.0], [157.087204, 24.0], [162.092407, 40.0], [164.071793, 136.0], [166.087296, 27.0], [181.050995, 69.0], [193.074402, 121.0], [194.082794, 24.0], [225.064697, 26.0], [230.155304, 162.0], [231.158905, 33.0], [245.130096, 38.0], [245.166107, 110.0], [255.150696, 49.0], [256.134613, 186.0], [257.138794, 40.0], [257.16629, 58.0], [259.181885, 131.0], [260.185486, 38.0], [263.105713, 66.0], [271.145813, 29.0], [273.161194, 999.0], [274.164703, 218.0], [287.176605, 41.0], [289.156494, 37.0], [291.172791, 35.0], [307.09549, 110.0], [317.151093, 349.0], [318.154388, 89.0], [348.248901, 40.0], [349.132812, 63.0], [349.178802, 392.0], [349.201691, 73.0], [349.250305, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309375 Caffeic acid hexoside (delta mass: 176.0467 Da; putative annotation: N/A; putative formula: C4H9N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349109", "EXTRACTSCAN": "27570", "SCANS": "27570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900000000-190dbfefff3aa3e0df83"}, "peaks": [[133.028305, 12.0], [134.036102, 72.0], [135.0439, 984.0], [136.047501, 15.0], [146.023697, 10.0], [160.015503, 43.0], [161.023407, 73.0], [175.039093, 120.0], [178.026398, 21.0], [179.033997, 999.0], [180.037598, 24.0], [193.049805, 67.0], [337.092987, 37.0], [341.08609, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 406.3093 Da; putative annotation: N/A; putative formula: C26H46O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349110", "EXTRACTSCAN": "27571", "SCANS": "27571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldr-9300120000-be63b54f7cddfc7de38f"}, "peaks": [[51.750301, 85.0], [55.018002, 98.0], [56.565201, 83.0], [57.033501, 70.0], [59.012901, 917.0], [59.039902, 88.0], [71.013, 593.0], [73.028702, 109.0], [76.483398, 80.0], [83.013397, 104.0], [85.028999, 354.0], [89.023903, 464.0], [92.988297, 92.0], [93.959396, 85.0], [99.008797, 98.0], [101.024002, 584.0], [102.294998, 91.0], [113.0243, 326.0], [119.035004, 257.0], [143.036301, 105.0], [179.0569, 105.0], [232.195694, 106.0], [255.533905, 95.0], [287.542389, 98.0], [342.901215, 127.0], [403.305206, 377.0], [565.359924, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E40_NEG:scan:7332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349111", "EXTRACTSCAN": "27572", "SCANS": "27572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-5390800000-aa8d7ccee4427fa84d01"}, "peaks": [[68.218697, 49.0], [69.183701, 433.0], [95.048798, 109.0], [96.779404, 174.0], [97.064697, 195.0], [117.033203, 133.0], [117.323601, 42.0], [133.109207, 50.0], [145.027603, 122.0], [155.692398, 53.0], [163.001297, 51.0], [165.018402, 98.0], [179.033798, 58.0], [202.997299, 69.0], [205.013504, 279.0], [207.029099, 762.0], [215.091904, 57.0], [249.076599, 183.0], [272.344513, 53.0], [283.264587, 121.0], [293.690613, 44.0], [333.790802, 48.0], [453.265015, 102.0], [497.255707, 53.0], [499.273712, 999.0], [499.344604, 67.0], [499.415497, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Corilagin (delta mass: 210.0172 Da; putative annotation: N/A; putative formula: C10H10OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:7189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349112", "EXTRACTSCAN": "27573", "SCANS": "27573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-3296000000-ea7e86431759412544e0"}, "peaks": [[52.796001, 42.0], [52.984001, 53.0], [54.307598, 45.0], [59.885899, 57.0], [62.8008, 54.0], [68.016098, 53.0], [74.783798, 56.0], [77.816704, 61.0], [88.141701, 62.0], [91.912003, 116.0], [91.914597, 96.0], [108.960197, 57.0], [128.671997, 57.0], [129.082397, 65.0], [131.190002, 64.0], [135.260498, 56.0], [141.249695, 53.0], [143.395905, 57.0], [169.014297, 92.0], [179.270203, 61.0], [209.008896, 70.0], [214.882599, 66.0], [217.014206, 116.0], [231.029694, 82.0], [232.262497, 67.0], [249.040802, 125.0], [257.008698, 141.0], [259.996002, 93.0], [273.004303, 77.0], [274.012512, 97.0], [275.019806, 709.0], [280.944702, 62.0], [286.983398, 66.0], [300.998596, 999.0], [302.002197, 111.0], [347.004913, 80.0], [444.329987, 71.0], [490.94931, 67.0], [508.459808, 77.0], [535.036621, 71.0], [836.599976, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 57.0211 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349113", "EXTRACTSCAN": "27574", "SCANS": "27574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-1f41178e4036d9726d02"}, "peaks": [[56.0126, 11.0], [64.015297, 12.0], [74.023399, 118.0], [80.629303, 11.0], [82.028297, 24.0], [91.802803, 12.0], [95.500999, 10.0], [100.002602, 250.0], [115.492302, 11.0], [116.049301, 115.0], [142.065002, 999.0], [146.959503, 61.0], [156.080597, 22.0], [163.038803, 13.0], [163.076004, 19.0], [168.044296, 91.0], [199.086807, 89.0], [243.077698, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Chloro-1-(4-piperidinyl)-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 93.944 Da; putative annotation: N/A; putative formula: H-1O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_B:scan:124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349114", "EXTRACTSCAN": "27575", "SCANS": "27575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1910000000-3f3411891de94e3cac8c"}, "peaks": [[79.956703, 16.0], [80.9645, 27.0], [92.927696, 154.0], [94.924797, 150.0], [96.921898, 17.0], [96.9599, 93.0], [124.007103, 75.0], [124.015404, 18.0], [145.061905, 41.0], [154.918793, 46.0], [164.038895, 11.0], [166.018005, 898.0], [167.021103, 999.0], [168.024704, 26.0], [176.900497, 21.0], [180.087799, 35.0], [187.072601, 143.0], [187.108597, 57.0], [187.999802, 70.0], [188.075302, 18.0], [218.011093, 48.0], [223.976807, 94.0], [224.023804, 10.0], [224.979706, 77.0], [226.9767, 19.0], [246.961304, 18.0], [286.060394, 156.0], [286.97229, 41.0], [305.917603, 16.0], [307.115204, 11.0], [308.043213, 21.0], [344.019287, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 536.3019 Da; putative annotation: N/A; putative formula: C26H48O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349115", "EXTRACTSCAN": "27576", "SCANS": "27576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9500003000-a4993de5a751787db264"}, "peaks": [[52.573898, 79.0], [58.367802, 80.0], [59.013, 999.0], [65.340599, 85.0], [69.875702, 81.0], [71.0131, 484.0], [73.028603, 87.0], [73.481499, 76.0], [84.361397, 87.0], [85.028603, 176.0], [86.924004, 78.0], [88.068497, 79.0], [89.023697, 413.0], [97.669098, 77.0], [101.023697, 389.0], [110.758598, 99.0], [113.023804, 518.0], [118.9711, 77.0], [119.034302, 111.0], [145.029099, 116.0], [161.045395, 96.0], [162.031906, 224.0], [177.056107, 158.0], [217.377106, 84.0], [225.798599, 87.0], [261.346405, 93.0], [335.719086, 106.0], [358.936188, 92.0], [579.84967, 91.0], [601.684509, 107.0], [611.343201, 510.0], [629.358276, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EA285153 Albuterol|Salbutamol|4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-methylol-phenol (delta mass: 21.0445 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_0_3-neg:scan:3220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349116", "EXTRACTSCAN": "27577", "SCANS": "27577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-b6307bba5a42877e3526"}, "peaks": [[83.068001, 23.0], [85.094498, 11.0], [97.117203, 40.0], [98.050697, 15.0], [99.139801, 26.0], [111.112999, 13.0], [113.105202, 25.0], [125.028198, 18.0], [126.070297, 14.0], [127.137703, 20.0], [128.088593, 17.0], [129.029999, 23.0], [141.214401, 27.0], [142.201004, 24.0], [143.017105, 60.0], [154.101593, 12.0], [155.127106, 21.0], [156.127808, 14.0], [157.125305, 11.0], [158.0737, 15.0], [159.138107, 14.0], [170.115707, 13.0], [184.256302, 11.0], [185.097107, 56.0], [186.122299, 14.0], [187.118301, 31.0], [194.183304, 20.0], [195.168594, 37.0], [196.168701, 61.0], [197.153305, 93.0], [199.146698, 29.0], [211.1754, 17.0], [212.169296, 81.0], [213.134598, 132.0], [214.153305, 82.0], [215.164703, 129.0], [216.109604, 26.0], [222.169693, 17.0], [223.115997, 27.0], [229.296707, 25.0], [231.342896, 19.0], [237.369904, 27.0], [238.153595, 122.0], [239.168701, 152.0], [240.152298, 370.0], [241.157303, 999.0], [242.219803, 22.0], [244.257294, 28.0], [258.195007, 156.0], [259.183197, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maclurin (delta mass: 47.9973 Da; putative annotation: N/A; putative formula: C4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_24:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349117", "EXTRACTSCAN": "27578", "SCANS": "27578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0914000000-49d5392153c4dd0bdb80"}, "peaks": [[61.807598, 14.0], [62.0961, 17.0], [65.001801, 50.0], [81.682999, 15.0], [83.012199, 49.0], [104.952797, 29.0], [107.012497, 130.0], [109.028198, 34.0], [118.599098, 19.0], [121.028397, 127.0], [124.015701, 22.0], [125.023201, 72.0], [135.0439, 41.0], [151.002502, 715.0], [161.0233, 519.0], [161.036804, 25.0], [165.018997, 38.0], [165.579803, 21.0], [169.013199, 26.0], [172.938797, 26.0], [174.955002, 36.0], [177.018005, 35.0], [178.947906, 23.0], [187.000198, 37.0], [199.037399, 162.0], [223.037506, 67.0], [225.016296, 70.0], [235.729004, 17.0], [265.047699, 61.0], [267.027191, 22.0], [291.028198, 38.0], [309.037903, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aurantio-obtusin (delta mass: 8.1376 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349118", "EXTRACTSCAN": "27579", "SCANS": "27579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0089000000-127432ce71f0a7324c26"}, "peaks": [[79.952103, 28.0], [94.9786, 79.0], [96.957001, 18.0], [138.0495, 23.0], [227.034698, 14.0], [243.025803, 14.0], [271.0242, 104.0], [283.257507, 23.0], [284.031494, 74.0], [299.018097, 999.0], [313.038391, 55.0], [314.04129, 553.0], [319.182709, 23.0], [329.060303, 154.0], [337.196686, 365.0], [337.315399, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 520.3257 Da; putative annotation: N/A; putative formula: C37H45P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:2752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349119", "EXTRACTSCAN": "27580", "SCANS": "27580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-5594100000-2015ee76c0f4377bdd58"}, "peaks": [[58.005501, 10.0], [59.012001, 11.0], [59.013302, 137.0], [69.675903, 33.0], [69.677902, 24.0], [71.011398, 16.0], [71.013496, 133.0], [73.029099, 35.0], [78.918602, 12.0], [80.964996, 15.0], [83.013702, 55.0], [85.029404, 52.0], [87.008698, 72.0], [89.024498, 217.0], [94.463501, 10.0], [96.874496, 15.0], [97.029701, 35.0], [99.009003, 20.0], [101.024597, 265.0], [111.045303, 12.0], [113.024597, 159.0], [116.928802, 21.0], [119.035202, 86.0], [125.024498, 75.0], [133.050903, 20.0], [139.040405, 10.0], [143.034897, 72.0], [153.316498, 11.0], [161.0457, 156.0], [169.0513, 19.0], [179.056396, 72.0], [181.048492, 52.0], [199.098007, 12.0], [209.118393, 15.0], [235.082596, 293.0], [247.082901, 11.0], [253.093002, 150.0], [253.217102, 47.0], [255.233307, 999.0], [263.441101, 11.0], [265.147888, 21.0], [280.077301, 11.0], [288.252808, 10.0], [397.135498, 701.0], [415.146393, 330.0], [489.566895, 11.0], [603.446777, 13.0], [653.376282, 119.0], [659.133118, 10.0], [699.324707, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 62.0259 Da; putative annotation: N/A; putative formula: C4H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2A:scan:3874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349120", "EXTRACTSCAN": "27581", "SCANS": "27581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3905000000-ca2c8bdf09f28dc2eb7d"}, "peaks": [[54.615898, 55.0], [68.630203, 60.0], [69.483002, 56.0], [71.013397, 98.0], [79.275002, 56.0], [89.024101, 366.0], [90.0271, 74.0], [91.028099, 124.0], [101.023903, 184.0], [108.899399, 74.0], [116.971901, 86.0], [119.034302, 203.0], [121.038597, 79.0], [125.901604, 64.0], [131.555695, 63.0], [141.016205, 201.0], [151.502502, 61.0], [152.024506, 61.0], [173.226807, 62.0], [173.462296, 653.0], [179.055603, 79.0], [180.058304, 80.0], [181.060196, 94.0], [184.296494, 60.0], [296.542694, 72.0], [341.107391, 119.0], [342.111298, 87.0], [343.113708, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 552.3138 Da; putative annotation: N/A; putative formula: C39H40N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349121", "EXTRACTSCAN": "27582", "SCANS": "27582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9400014000-1b6a1ec5660d7062b2a0"}, "peaks": [[55.0186, 31.0], [59.013302, 895.0], [60.371201, 31.0], [64.603798, 28.0], [71.009697, 42.0], [71.013397, 437.0], [71.333298, 28.0], [73.0289, 91.0], [74.597397, 47.0], [83.013603, 63.0], [85.029198, 163.0], [85.033401, 28.0], [87.0084, 54.0], [89.0242, 436.0], [101.0243, 413.0], [112.734398, 30.0], [113.024498, 228.0], [119.034698, 204.0], [143.034897, 89.0], [161.046005, 127.0], [179.056, 176.0], [183.011597, 40.0], [221.064102, 44.0], [222.925095, 31.0], [509.297211, 321.0], [671.241272, 57.0], [671.349182, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 742.462 Da; putative annotation: N/A; putative formula: C38H66N2O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "921.518000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C9_186:scan:1535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349122", "EXTRACTSCAN": "27583", "SCANS": "27583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9500007000-47cf6b9c6e48753628e1"}, "peaks": [[52.295799, 37.0], [59.012901, 395.0], [62.027401, 40.0], [63.0438, 35.0], [71.0131, 226.0], [73.116402, 39.0], [81.3778, 49.0], [83.594498, 39.0], [85.0289, 70.0], [85.818604, 41.0], [89.023804, 173.0], [101.024002, 265.0], [113.0242, 139.0], [116.581001, 41.0], [119.0345, 106.0], [179.054092, 61.0], [187.799698, 62.0], [221.066193, 49.0], [291.18161, 52.0], [615.285828, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 554.2205 Da; putative annotation: N/A; putative formula: C36H30N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349123", "EXTRACTSCAN": "27584", "SCANS": "27584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r71-9413033000-b131772efdc743ff1dd3"}, "peaks": [[52.875099, 72.0], [59.014099, 999.0], [71.014297, 626.0], [73.029999, 189.0], [80.063499, 90.0], [85.0299, 130.0], [85.4049, 86.0], [89.024696, 655.0], [101.024696, 531.0], [112.986298, 93.0], [113.024902, 436.0], [119.035599, 259.0], [271.110291, 347.0], [291.116699, 125.0], [321.359192, 91.0], [348.899597, 93.0], [351.098114, 92.0], [384.137299, 129.0], [398.151398, 305.0], [399.160706, 445.0], [443.150299, 221.0], [483.300293, 95.0], [521.226379, 142.0], [539.231506, 210.0], [553.212402, 117.0], [565.213318, 178.0], [583.222412, 437.0], [615.252197, 177.0], [645.354797, 237.0], [659.228516, 155.0], [663.357788, 437.0], [673.236572, 105.0], [705.271606, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 320.2733 Da; putative annotation: N/A; putative formula: C20H37N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349124", "EXTRACTSCAN": "27585", "SCANS": "27585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mt-9201300000-60f57d2acbb682bed6d8"}, "peaks": [[57.033699, 162.0], [59.013, 188.0], [67.018204, 33.0], [68.994797, 124.0], [71.0131, 243.0], [72.9925, 116.0], [73.028603, 20.0], [75.008102, 678.0], [83.013298, 47.0], [84.021202, 29.0], [85.028999, 645.0], [86.032402, 48.0], [87.0084, 75.0], [89.023903, 26.0], [92.050102, 52.0], [92.081398, 11.0], [95.013496, 94.0], [99.008499, 96.0], [103.003502, 26.0], [112.985703, 74.0], [113.024498, 300.0], [114.027496, 42.0], [115.003799, 23.0], [117.019203, 37.0], [149.072296, 18.0], [175.024796, 88.0], [176.028595, 24.0], [184.876495, 18.0], [193.062302, 29.0], [202.886597, 17.0], [317.211914, 134.0], [318.215515, 363.0], [319.219696, 66.0], [494.245087, 67.0], [495.297913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Shikimic acid (delta mass: 108.0944 Da; putative annotation: N/A; putative formula: C8H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:4277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349125", "EXTRACTSCAN": "27586", "SCANS": "27586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1490000000-d8cc419e598fe5432957"}, "peaks": [[69.0336, 71.0], [71.017502, 41.0], [71.0513, 31.0], [85.069504, 146.0], [95.0532, 166.0], [110.0355, 51.0], [111.084198, 26.0], [113.021202, 97.0], [121.028801, 87.0], [121.065903, 40.0], [123.0457, 188.0], [123.0774, 54.0], [125.0653, 27.0], [125.101097, 123.0], [135.086594, 21.0], [139.038696, 79.0], [139.073898, 201.0], [147.067093, 44.0], [152.0849, 150.0], [163.113998, 62.0], [164.094803, 47.0], [165.126495, 86.0], [167.109406, 32.0], [175.106094, 48.0], [181.116898, 66.0], [183.090103, 49.0], [183.116898, 132.0], [189.124603, 34.0], [189.143097, 17.0], [191.106796, 34.0], [199.112106, 52.0], [200.902802, 69.0], [201.091797, 52.0], [201.1297, 431.0], [202.133102, 69.0], [207.137405, 123.0], [219.138702, 333.0], [222.1241, 36.0], [233.118393, 28.0], [235.128799, 37.0], [235.142899, 19.0], [237.147003, 150.0], [238.150803, 56.0], [245.120102, 134.0], [251.127304, 241.0], [261.101288, 20.0], [263.12619, 247.0], [264.130096, 79.0], [281.140808, 999.0], [281.249908, 764.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 379.163 Da; putative annotation: N/A; putative formula: C19H25NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-2-E127_IR002__293:scan:2205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349126", "EXTRACTSCAN": "27587", "SCANS": "27587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9200000000-1afd9451341948befcbf"}, "peaks": [[50.5005, 37.0], [59.012199, 999.0], [59.543701, 38.0], [61.9865, 74.0], [70.779503, 34.0], [71.012199, 620.0], [73.027702, 202.0], [78.624802, 39.0], [80.103699, 39.0], [85.027802, 104.0], [87.007103, 266.0], [87.043602, 51.0], [89.022598, 329.0], [101.022903, 428.0], [113.022598, 161.0], [115.0383, 50.0], [131.033295, 95.0], [138.645996, 39.0], [143.0336, 82.0], [191.492203, 39.0], [253.249695, 45.0], [322.132996, 50.0], [468.18869, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 256.073 Da; putative annotation: N/A; putative formula: C7H16N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:4892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349127", "EXTRACTSCAN": "27588", "SCANS": "27588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-0529800000-31d42c8ca18ce852a7c9"}, "peaks": [[57.544102, 15.0], [61.101898, 15.0], [67.103302, 19.0], [92.064499, 29.0], [105.598801, 17.0], [110.759399, 17.0], [114.458801, 17.0], [114.468102, 17.0], [125.0243, 500.0], [152.995407, 45.0], [163.040695, 37.0], [164.048203, 22.0], [181.050903, 24.0], [227.109695, 18.0], [255.065506, 113.0], [265.945099, 21.0], [271.098297, 77.0], [291.10141, 84.0], [307.134003, 187.0], [309.11261, 22.0], [311.093292, 73.0], [349.145508, 152.0], [351.122314, 41.0], [369.221497, 26.0], [393.134705, 616.0], [437.124207, 999.0], [437.21051, 38.0], [437.260406, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 283.8911 Da; putative annotation: N/A; putative formula: C8H-2O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349128", "EXTRACTSCAN": "27589", "SCANS": "27589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-4900000000-2ccad3fefd25b51505f1"}, "peaks": [[59.009899, 85.0], [59.013802, 90.0], [71.013496, 412.0], [72.992897, 79.0], [75.008202, 166.0], [85.023102, 77.0], [85.029602, 366.0], [87.008301, 337.0], [89.0233, 999.0], [93.0326, 102.0], [95.012703, 101.0], [97.028099, 132.0], [99.008797, 156.0], [101.025101, 420.0], [102.997704, 151.0], [103.004799, 460.0], [108.020699, 127.0], [109.0271, 270.0], [109.034401, 156.0], [110.024399, 125.0], [111.004799, 131.0], [111.011497, 207.0], [113.026001, 375.0], [119.033699, 287.0], [123.008301, 95.0], [123.045403, 180.0], [125.024902, 201.0], [129.0186, 280.0], [135.045395, 132.0], [137.025101, 146.0], [150.033295, 73.0], [151.042892, 98.0], [153.020004, 204.0], [161.019699, 176.0], [161.030396, 285.0], [161.042603, 128.0], [163.039703, 120.0], [167.031006, 89.0], [173.042603, 85.0], [175.027802, 79.0], [179.047607, 94.0], [179.059296, 152.0], [183.028595, 94.0], [191.020203, 117.0], [191.056793, 243.0], [193.035004, 159.0], [195.055405, 82.0], [215.000198, 92.0], [301.001312, 134.0], [341.114899, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 500.3512 Da; putative annotation: N/A; putative formula: C32H52S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:6241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349129", "EXTRACTSCAN": "27590", "SCANS": "27590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5900100000-6e927d475aee0b5a0950"}, "peaks": [[57.033001, 55.0], [59.012501, 458.0], [71.012299, 160.0], [72.9916, 116.0], [73.027901, 32.0], [83.012497, 30.0], [85.023003, 25.0], [85.028099, 585.0], [87.007202, 150.0], [89.022903, 99.0], [91.801598, 71.0], [95.012398, 144.0], [99.007698, 38.0], [101.023003, 86.0], [103.002098, 56.0], [103.038002, 20.0], [111.0075, 80.0], [111.014198, 20.0], [113.023003, 999.0], [113.031197, 23.0], [115.0019, 43.0], [115.7136, 18.0], [117.017899, 196.0], [119.033401, 31.0], [123.043503, 26.0], [125.023201, 23.0], [129.018005, 54.0], [133.028107, 67.0], [134.036102, 46.0], [135.0439, 679.0], [135.054199, 24.0], [139.002701, 30.0], [147.007507, 18.0], [147.028198, 23.0], [151.038605, 31.0], [161.011093, 29.0], [161.023407, 359.0], [175.023697, 61.0], [179.033905, 360.0], [197.044403, 115.0], [237.055603, 46.0], [277.217102, 131.0], [307.218903, 18.0], [309.039093, 43.0], [327.049591, 37.0], [423.326599, 341.0], [424.329712, 35.0], [467.316193, 29.0], [636.547974, 18.0], [675.37323, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:2 (delta mass: 179.0366 Da; putative annotation: N/A; putative formula: C4H9N3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.525000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349130", "EXTRACTSCAN": "27591", "SCANS": "27591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0060-0090000000-7376023e4b2e7e003675"}, "peaks": [[70.058502, 12.0], [78.957901, 19.0], [140.011505, 74.0], [196.037796, 53.0], [253.217896, 23.0], [255.233307, 107.0], [279.232697, 999.0], [281.248291, 999.0], [305.248291, 84.0], [307.264801, 41.0], [478.295013, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 108.0936 Da; putative annotation: N/A; putative formula: C8H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A12:scan:597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349131", "EXTRACTSCAN": "27592", "SCANS": "27592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-7392000000-3d88dda2d71df607e72d"}, "peaks": [[57.054901, 122.0], [59.0131, 561.0], [59.862202, 127.0], [60.171902, 126.0], [71.0131, 115.0], [83.055603, 129.0], [89.023804, 173.0], [107.077202, 144.0], [113.024002, 138.0], [123.452698, 144.0], [139.883194, 148.0], [149.580795, 127.0], [207.139999, 162.0], [209.117996, 274.0], [248.616394, 160.0], [269.139587, 999.0], [336.90451, 166.0], [344.784607, 161.0], [350.215698, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 62.05 Da; putative annotation: N/A; putative formula: C6H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:C18_RH2O_NEG_3:scan:2902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349132", "EXTRACTSCAN": "27593", "SCANS": "27593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0190000000-b88185429088d2fd7c51"}, "peaks": [[67.077499, 85.0], [78.262901, 86.0], [102.033798, 125.0], [103.649498, 94.0], [116.049797, 126.0], [184.038895, 135.0], [218.024399, 105.0], [221.064606, 304.0], [221.414093, 116.0], [221.436295, 224.0], [234.072296, 233.0], [236.088104, 999.0], [237.843704, 91.0], [279.856812, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 54.0028 Da; putative annotation: N/A; putative formula: C3H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096847_n:scan:1042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349133", "EXTRACTSCAN": "27594", "SCANS": "27594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7202900000-d9d839f9fba82281e708"}, "peaks": [[59.012402, 287.0], [71.012497, 87.0], [71.048203, 32.0], [71.473503, 31.0], [83.646797, 34.0], [85.027901, 49.0], [89.023102, 180.0], [97.028099, 105.0], [101.023102, 180.0], [113.023399, 50.0], [119.033699, 58.0], [225.092194, 107.0], [308.341888, 41.0], [309.114197, 175.0], [329.141815, 48.0], [489.177185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 332.1399 Da; putative annotation: N/A; putative formula: C16H29OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:48_b3t4_Pbt:scan:3525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349134", "EXTRACTSCAN": "27595", "SCANS": "27595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0090000000-aa2c1aa7b47bdebe7394"}, "peaks": [[50.6017, 28.0], [53.2929, 27.0], [65.6632, 27.0], [69.8386, 24.0], [71.012901, 64.0], [80.553398, 26.0], [89.678596, 27.0], [179.108093, 97.0], [187.289398, 31.0], [207.137497, 36.0], [219.175293, 32.0], [220.146896, 214.0], [221.154404, 740.0], [230.715195, 40.0], [236.105301, 999.0], [280.678589, 28.0], [293.176086, 198.0], [309.171692, 39.0], [427.399292, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ329955 Dopamine|4-(2-aminoethyl)benzene-1,2-diol (delta mass: 114.0681 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:44_0_M_Control_D8_Neg:scan:3275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349135", "EXTRACTSCAN": "27596", "SCANS": "27596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-1900000000-4a64c8508099399b669a"}, "peaks": [[78.966904, 13.0], [80.049103, 32.0], [94.028397, 195.0], [96.958801, 34.0], [107.036301, 38.0], [108.044098, 172.0], [110.023102, 15.0], [122.023399, 999.0], [122.059799, 63.0], [124.039001, 23.0], [124.0756, 19.0], [133.052002, 11.0], [134.059692, 39.0], [140.106995, 12.0], [147.031403, 17.0], [152.070801, 54.0], [164.107697, 13.0], [176.107193, 126.0], [178.123001, 17.0], [190.086899, 29.0], [193.110199, 727.0], [208.099106, 10.0], [222.113205, 17.0], [266.14209, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 621.5344 Da; putative annotation: N/A; putative formula: C39H67N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "800.591000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:9730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349136", "EXTRACTSCAN": "27597", "SCANS": "27597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1029-9200000200-af8feebb816e1776b258"}, "peaks": [[59.0126, 999.0], [69.059898, 948.0], [71.012604, 382.0], [72.739502, 73.0], [78.957901, 862.0], [83.8451, 97.0], [85.028099, 135.0], [89.0233, 242.0], [96.775803, 195.0], [96.782097, 196.0], [99.9245, 323.0], [101.0233, 196.0], [108.126099, 79.0], [110.163597, 83.0], [113.023003, 113.0], [115.919502, 170.0], [119.033501, 160.0], [144.506302, 79.0], [179.054794, 135.0], [179.890701, 100.0], [196.894699, 138.0], [253.253906, 122.0], [279.232605, 159.0], [299.260315, 102.0], [387.115997, 104.0], [488.200714, 98.0], [528.585022, 99.0], [574.521423, 219.0], [740.375671, 144.0], [754.585571, 913.0], [755.56781, 112.0], [800.420776, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 117.1123 Da; putative annotation: N/A; putative formula: C2H11N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:1286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349137", "EXTRACTSCAN": "27598", "SCANS": "27598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-1317a17f0fd199d2dd9b"}, "peaks": [[78.957397, 999.0], [78.970497, 20.0], [89.022797, 104.0], [96.967903, 460.0], [124.0056, 44.0], [135.029404, 161.0], [138.978394, 26.0], [150.978302, 56.0], [192.988907, 28.0], [199.035904, 33.0], [210.999405, 102.0], [242.078003, 12.0], [255.929596, 13.0], [346.122009, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 1052.5233 Da; putative annotation: N/A; putative formula: C56H68N12O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1231.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349138", "EXTRACTSCAN": "27599", "SCANS": "27599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9400003000-a11dde8525917a3f3c5c"}, "peaks": [[55.018002, 41.0], [57.0336, 44.0], [58.615002, 31.0], [59.012901, 747.0], [60.164299, 27.0], [66.387604, 31.0], [68.367798, 60.0], [71.0131, 413.0], [71.737503, 30.0], [73.028503, 63.0], [83.013397, 53.0], [85.028801, 172.0], [85.541901, 32.0], [86.847099, 33.0], [87.008003, 46.0], [89.023903, 353.0], [91.888298, 42.0], [91.893097, 59.0], [91.947098, 30.0], [95.013802, 48.0], [97.029198, 39.0], [99.008698, 38.0], [101.0242, 371.0], [106.456299, 32.0], [113.024101, 249.0], [119.034599, 214.0], [125.024696, 59.0], [129.275208, 32.0], [143.034698, 56.0], [151.660507, 30.0], [157.060699, 31.0], [161.045303, 51.0], [179.056, 57.0], [221.067093, 113.0], [231.870499, 37.0], [257.146912, 40.0], [441.661896, 38.0], [453.23291, 110.0], [551.389282, 40.0], [586.962524, 44.0], [615.286499, 999.0], [710.964722, 39.0], [756.830688, 42.0], [777.337524, 181.0], [884.313293, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 42.833 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.905000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Glu_0_2_neg:scan:6215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349139", "EXTRACTSCAN": "27600", "SCANS": "27600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0900000000-8046df3b56b00903fed2"}, "peaks": [[88.228699, 16.0], [97.085701, 10.0], [99.339401, 40.0], [107.917999, 27.0], [109.1035, 38.0], [115.614799, 18.0], [120.019699, 25.0], [123.184196, 21.0], [124.064598, 25.0], [125.101601, 43.0], [129.0345, 50.0], [131.017197, 63.0], [134.069504, 11.0], [135.085495, 67.0], [136.083801, 18.0], [136.991501, 78.0], [138.014893, 37.0], [139.218796, 11.0], [146.065796, 25.0], [149.026306, 20.0], [150.091293, 88.0], [151.049103, 421.0], [152.071793, 102.0], [153.126205, 117.0], [156.942307, 33.0], [160.923904, 13.0], [164.036194, 52.0], [165.098694, 132.0], [167.112305, 181.0], [176.873398, 999.0], [177.9888, 109.0], [179.072998, 30.0], [179.983505, 20.0], [194.027405, 36.0], [195.367798, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 209.0461 Da; putative annotation: N/A; putative formula: C7H16NPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349140", "EXTRACTSCAN": "27601", "SCANS": "27601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9400000000-eea9fe1373717f360031"}, "peaks": [[57.041599, 33.0], [59.017399, 999.0], [59.0284, 22.0], [60.021198, 66.0], [71.014297, 311.0], [71.023804, 48.0], [72.016998, 97.0], [73.032799, 24.0], [89.024399, 838.0], [89.034302, 364.0], [90.031502, 270.0], [95.009697, 28.0], [101.025497, 86.0], [113.024902, 467.0], [119.0336, 589.0], [120.036903, 156.0], [161.048996, 108.0], [179.048996, 152.0], [179.069702, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 156.0589 Da; putative annotation: N/A; putative formula: C4H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.40.LWS2_neg:scan:2708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349141", "EXTRACTSCAN": "27602", "SCANS": "27602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkc-1930000000-03457fe399024b518b29"}, "peaks": [[77.039299, 217.0], [92.049698, 186.0], [94.065201, 147.0], [100.003998, 320.0], [113.026703, 128.0], [114.055801, 90.0], [119.051399, 124.0], [121.029099, 999.0], [122.032898, 121.0], [131.072601, 143.0], [136.077393, 414.0], [137.082001, 108.0], [148.062607, 165.0], [173.046494, 145.0], [232.110199, 112.0], [233.111496, 181.0], [245.0961, 90.0], [251.1026, 214.0], [293.126007, 373.0], [293.163513, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 28.0245 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:5245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349142", "EXTRACTSCAN": "27603", "SCANS": "27603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-0900000000-1d48f71af2141f00a2d3"}, "peaks": [[69.636398, 24.0], [80.049202, 38.0], [90.033501, 16.0], [92.049301, 52.0], [96.778801, 12.0], [101.038597, 12.0], [102.033501, 21.0], [104.049004, 18.0], [105.020699, 16.0], [109.028297, 35.0], [118.028503, 60.0], [119.036102, 12.0], [120.007698, 19.0], [120.044098, 47.0], [121.015503, 22.0], [121.028, 12.0], [123.0438, 38.0], [132.044601, 14.0], [134.023499, 17.0], [134.059692, 11.0], [135.0439, 17.0], [137.023102, 37.0], [144.043594, 13.0], [145.028397, 17.0], [147.044098, 24.0], [148.039093, 50.0], [149.010895, 75.0], [150.018799, 73.0], [150.030807, 14.0], [151.039307, 24.0], [160.841705, 14.0], [162.018402, 41.0], [162.054901, 10.0], [163.026505, 167.0], [163.039001, 18.0], [164.034302, 999.0], [165.037292, 13.0], [173.023499, 13.0], [174.031296, 52.0], [175.026306, 110.0], [175.039398, 86.0], [176.034302, 756.0], [177.038101, 14.0], [189.042099, 18.0], [190.032593, 13.0], [190.050201, 381.0], [191.036606, 12.0], [191.0578, 513.0], [191.105606, 10.0], [191.143295, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 234.1385 Da; putative annotation: N/A; putative formula: C11H23O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349143", "EXTRACTSCAN": "27604", "SCANS": "27604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5908000000-060fc99abf4754ba98e6"}, "peaks": [[52.216499, 31.0], [54.491001, 30.0], [55.992901, 33.0], [59.012501, 192.0], [61.4468, 27.0], [68.113602, 124.0], [71.012299, 69.0], [73.028099, 56.0], [89.023201, 156.0], [97.005402, 35.0], [101.022903, 122.0], [101.734398, 28.0], [103.038597, 131.0], [105.5541, 33.0], [112.810204, 33.0], [119.033401, 86.0], [145.049103, 45.0], [157.268204, 30.0], [163.060303, 120.0], [184.637894, 42.0], [197.154099, 411.0], [197.171295, 53.0], [263.142914, 31.0], [288.678314, 31.0], [306.776489, 30.0], [351.216492, 44.0], [361.2229, 999.0], [397.200592, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 118.2928 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M4-0803-NEG:scan:3569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349144", "EXTRACTSCAN": "27605", "SCANS": "27605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8519000000-b1a4f5eb267135ec251d"}, "peaks": [[78.958801, 599.0], [92.025902, 36.0], [96.668098, 11.0], [96.969597, 329.0], [134.031494, 17.0], [135.031799, 444.0], [138.981995, 33.0], [150.9814, 84.0], [177.041397, 14.0], [192.991592, 44.0], [211.001801, 149.0], [345.94751, 13.0], [347.040802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 355.1391 Da; putative annotation: N/A; putative formula: C16H25N3O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "504.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349145", "EXTRACTSCAN": "27606", "SCANS": "27606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-4892400000-2eea24a29a8f82898a17"}, "peaks": [[55.391499, 99.0], [71.013, 173.0], [71.448402, 110.0], [89.0233, 679.0], [101.023102, 116.0], [113.023399, 161.0], [114.817001, 117.0], [115.002502, 210.0], [128.0345, 239.0], [131.034195, 183.0], [132.029495, 385.0], [136.263199, 117.0], [144.393005, 102.0], [184.146103, 122.0], [198.076508, 411.0], [226.119598, 999.0], [227.103607, 303.0], [298.140198, 484.0], [299.124603, 411.0], [311.030914, 110.0], [327.132904, 111.0], [333.611694, 107.0], [342.129791, 289.0], [373.705414, 114.0], [414.150604, 696.0], [455.858002, 146.0], [477.761993, 107.0], [485.2099, 124.0], [504.180511, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 157.0991 Da; putative annotation: N/A; putative formula: C10H11N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:34_ALA_acid_H2O2_phosphite:scan:2163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349146", "EXTRACTSCAN": "27607", "SCANS": "27607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0796000000-ebebdd77c3aff7e259a4"}, "peaks": [[55.394901, 124.0], [65.3573, 117.0], [120.045601, 129.0], [120.490402, 122.0], [122.037201, 133.0], [130.729507, 132.0], [133.065704, 215.0], [135.081406, 135.0], [155.931793, 118.0], [161.097305, 142.0], [166.085098, 127.0], [169.789993, 129.0], [171.102997, 257.0], [173.466599, 243.0], [201.413803, 123.0], [201.795502, 133.0], [221.967804, 134.0], [223.134399, 158.0], [247.134201, 308.0], [257.516815, 126.0], [263.165405, 489.0], [265.144592, 355.0], [287.165497, 461.0], [305.175995, 999.0], [315.211914, 116.0], [315.672089, 120.0], [323.18631, 446.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 14.016 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0109:scan:213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349147", "EXTRACTSCAN": "27608", "SCANS": "27608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6090000000-79f1ee39be89e44f337b"}, "peaks": [[78.958504, 502.0], [80.964699, 11.0], [96.959801, 295.0], [96.968803, 20.0], [110.985298, 38.0], [138.9711, 17.0], [225.007202, 65.0], [228.959793, 10.0], [257.033997, 999.0], [257.10321, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 319.9801 Da; putative annotation: N/A; putative formula: C8H9N4O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:4637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349148", "EXTRACTSCAN": "27609", "SCANS": "27609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9416000000-339dd254c4a88c10064f"}, "peaks": [[59.013901, 999.0], [70.613899, 53.0], [71.013901, 134.0], [85.0298, 59.0], [89.024399, 160.0], [101.024498, 54.0], [104.931396, 50.0], [129.510895, 43.0], [156.990494, 183.0], [179.050705, 188.0], [187.100006, 64.0], [188.081894, 47.0], [213.1539, 195.0], [226.001099, 61.0], [304.831909, 161.0], [339.464508, 51.0], [341.062897, 842.0], [452.477997, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 303.1081 Da; putative annotation: N/A; putative formula: C12H13N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:4690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349149", "EXTRACTSCAN": "27610", "SCANS": "27610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3691000000-c92710cd8e1b5adbf270"}, "peaks": [[55.196301, 30.0], [57.385601, 31.0], [59.013599, 49.0], [65.613701, 31.0], [71.013603, 40.0], [89.024399, 143.0], [91.7985, 32.0], [113.024399, 233.0], [119.035004, 41.0], [161.045807, 162.0], [162.849899, 29.0], [168.042801, 42.0], [173.516602, 31.0], [179.055893, 229.0], [221.065994, 55.0], [242.079803, 999.0], [302.100403, 124.0], [309.450714, 33.0], [338.455292, 36.0], [349.969391, 29.0], [562.75061, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 550.5419 Da; putative annotation: N/A; putative formula: C35H70N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.598000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:8800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349150", "EXTRACTSCAN": "27611", "SCANS": "27611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8821400900-bb0eece7156d03d9bc81"}, "peaks": [[51.852501, 14.0], [59.012699, 289.0], [60.016102, 25.0], [61.016899, 16.0], [63.082901, 13.0], [71.012703, 136.0], [78.958099, 94.0], [80.032097, 15.0], [87.007797, 17.0], [89.023499, 303.0], [90.026802, 73.0], [91.027702, 29.0], [96.731102, 32.0], [99.300598, 15.0], [101.023598, 250.0], [102.026901, 38.0], [113.023804, 92.0], [114.027, 22.0], [119.034401, 165.0], [120.037804, 24.0], [121.038597, 36.0], [143.034698, 53.0], [144.038406, 16.0], [151.091705, 14.0], [152.995697, 66.0], [161.045593, 38.0], [179.056396, 92.0], [180.059402, 26.0], [181.059998, 25.0], [181.971405, 14.0], [201.241592, 15.0], [255.233002, 28.0], [281.248108, 69.0], [282.251312, 33.0], [283.264099, 102.0], [284.26651, 17.0], [309.279694, 66.0], [310.281708, 20.0], [311.295807, 29.0], [332.707001, 16.0], [419.255798, 320.0], [437.264709, 113.0], [445.271698, 64.0], [447.288696, 33.0], [465.299194, 20.0], [565.54187, 19.0], [567.544617, 90.0], [701.519104, 59.0], [724.215271, 25.0], [729.604492, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 78.0103 Da; putative annotation: N/A; putative formula: C5H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:4145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349151", "EXTRACTSCAN": "27612", "SCANS": "27612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5910000000-e438128527e1077d93ef"}, "peaks": [[51.5116, 94.0], [59.013, 292.0], [61.712898, 68.0], [65.517197, 82.0], [66.518402, 81.0], [70.032501, 81.0], [71.0131, 401.0], [71.567497, 80.0], [89.024002, 578.0], [93.794998, 79.0], [94.026802, 90.0], [95.013298, 91.0], [101.024101, 167.0], [108.171402, 130.0], [108.175201, 85.0], [111.008598, 78.0], [113.0242, 137.0], [118.832397, 83.0], [119.034897, 213.0], [122.425301, 86.0], [128.246994, 86.0], [133.132202, 96.0], [143.0354, 97.0], [145.029495, 167.0], [162.031601, 143.0], [165.055603, 999.0], [169.014496, 89.0], [177.055603, 249.0], [178.843903, 106.0], [183.836304, 93.0], [195.066193, 431.0], [204.923599, 94.0], [245.537292, 100.0], [260.37149, 119.0], [275.524994, 96.0], [331.067596, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309327 Feruloyl Hexoside (isomer of 847) (delta mass: 356.111 Da; putative annotation: N/A; putative formula: C19H21N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349152", "EXTRACTSCAN": "27613", "SCANS": "27613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-6a0ad9b722d45c7a4a9d"}, "peaks": [[134.0383, 112.0], [148.748703, 22.0], [149.061798, 104.0], [173.535904, 52.0], [178.028595, 71.0], [193.021393, 27.0], [193.052307, 999.0], [194.055893, 34.0], [355.107513, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 281.1725 Da; putative annotation: N/A; putative formula: C16H28NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Nov_m12:scan:251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349153", "EXTRACTSCAN": "27614", "SCANS": "27614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-8900020000-c080a35dc29f3687e55b"}, "peaks": [[71.3386, 141.0], [73.035797, 208.0], [74.019699, 104.0], [78.954803, 999.0], [78.959099, 47.0], [79.953003, 109.0], [87.005898, 184.0], [87.053802, 56.0], [96.959, 219.0], [96.968803, 639.0], [99.018898, 65.0], [102.160896, 48.0], [113.034798, 103.0], [116.542198, 63.0], [119.0495, 55.0], [123.318398, 42.0], [124.006599, 661.0], [124.0392, 104.0], [125.034698, 180.0], [126.8918, 43.0], [127.050301, 311.0], [128.034607, 365.0], [130.061295, 77.0], [131.045502, 82.0], [134.0466, 68.0], [135.030197, 51.0], [141.065796, 40.0], [153.066193, 49.0], [166.061096, 74.0], [167.045105, 95.0], [180.065994, 86.0], [184.071701, 331.0], [185.055298, 78.0], [193.097107, 66.0], [237.089706, 50.0], [259.022491, 108.0], [273.037811, 113.0], [309.650787, 54.0], [314.266998, 51.0], [469.359406, 59.0], [492.17511, 92.0], [504.177795, 58.0], [522.183472, 99.0], [540.191772, 673.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 381.1419 Da; putative annotation: N/A; putative formula: C18H23NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_E1:scan:967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349154", "EXTRACTSCAN": "27615", "SCANS": "27615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9500100000-2219df01ea3032d155f8"}, "peaks": [[59.013199, 799.0], [71.013397, 808.0], [85.028999, 198.0], [89.024101, 999.0], [89.241501, 163.0], [101.024399, 216.0], [111.5271, 157.0], [125.024597, 510.0], [128.286407, 189.0], [131.034393, 198.0], [133.862701, 138.0], [142.051605, 134.0], [149.046204, 148.0], [151.691605, 158.0], [293.088104, 281.0], [349.04599, 177.0], [408.776611, 216.0], [448.833588, 189.0], [503.795685, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 716.3774 Da; putative annotation: N/A; putative formula: C44H54N4OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.449000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_11:scan:1152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349155", "EXTRACTSCAN": "27616", "SCANS": "27616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-8900000000-042d268c85000dd0ed03"}, "peaks": [[57.815102, 23.0], [59.012402, 611.0], [60.369801, 25.0], [71.012398, 412.0], [73.028, 211.0], [83.012497, 79.0], [85.028099, 103.0], [87.0075, 72.0], [89.023102, 444.0], [89.477402, 29.0], [95.427299, 27.0], [97.028, 72.0], [101.023102, 999.0], [103.038803, 82.0], [112.9842, 41.0], [113.023003, 292.0], [115.038902, 86.0], [119.033699, 219.0], [130.7323, 30.0], [131.033707, 94.0], [138.444595, 34.0], [143.034103, 198.0], [161.044403, 64.0], [163.061096, 52.0], [195.703598, 27.0], [199.679199, 31.0], [200.5466, 27.0], [205.070694, 141.0], [267.067291, 28.0], [328.360504, 28.0], [392.447113, 38.0], [610.209473, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 239.9873 Da; putative annotation: N/A; putative formula: C7H5N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098368_n:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349156", "EXTRACTSCAN": "27617", "SCANS": "27617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-6902000000-98650f4e5ddd944ae572"}, "peaks": [[50.8265, 92.0], [51.5495, 114.0], [59.012402, 567.0], [71.012299, 509.0], [85.028198, 138.0], [87.0075, 164.0], [89.022903, 654.0], [101.022697, 335.0], [113.023003, 270.0], [119.033302, 218.0], [124.503601, 108.0], [141.0914, 584.0], [145.804306, 125.0], [151.038696, 127.0], [155.068604, 139.0], [159.600204, 118.0], [181.085693, 239.0], [185.081497, 999.0], [217.049896, 197.0], [323.10321, 144.0], [359.029785, 278.0], [380.529785, 126.0], [395.006287, 401.0], [401.123993, 154.0], [484.456085, 140.0], [565.980896, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 281.1936 Da; putative annotation: N/A; putative formula: C15H27N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:13721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349157", "EXTRACTSCAN": "27618", "SCANS": "27618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2920000000-f3c974ea50388a010464"}, "peaks": [[50.222401, 24.0], [53.358002, 32.0], [54.393101, 25.0], [60.896099, 26.0], [62.405701, 27.0], [70.419502, 30.0], [78.598099, 33.0], [81.012604, 32.0], [83.049896, 135.0], [91.667603, 28.0], [91.914398, 85.0], [93.431801, 28.0], [109.029503, 64.0], [112.985603, 999.0], [114.635201, 30.0], [115.9207, 76.0], [116.625999, 31.0], [116.928703, 80.0], [121.029503, 161.0], [130.944, 116.0], [147.044907, 97.0], [148.049194, 28.0], [152.480301, 32.0], [164.991699, 36.0], [168.380005, 32.0], [178.691498, 31.0], [183.442596, 35.0], [184.447098, 33.0], [189.598694, 33.0], [198.081497, 31.0], [205.0867, 212.0], [206.090393, 52.0], [247.957596, 37.0], [255.232407, 60.0], [257.132996, 37.0], [263.843506, 36.0], [271.227814, 106.0], [289.509491, 34.0], [295.22821, 48.0], [307.789886, 38.0], [327.125397, 54.0], [384.809906, 39.0], [473.894592, 43.0], [521.39093, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 302.1728 Da; putative annotation: N/A; putative formula: C15H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:3090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349158", "EXTRACTSCAN": "27619", "SCANS": "27619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7920000000-46cfdbf16091ec128b84"}, "peaks": [[55.018902, 32.0], [55.2118, 26.0], [59.013901, 999.0], [59.510502, 25.0], [67.474098, 31.0], [71.013901, 206.0], [73.029503, 97.0], [75.060699, 27.0], [83.013802, 48.0], [85.029503, 150.0], [89.024597, 68.0], [101.0243, 108.0], [105.055496, 64.0], [108.021797, 673.0], [109.029503, 226.0], [113.024803, 65.0], [123.045303, 246.0], [147.066101, 48.0], [152.011902, 216.0], [153.019608, 108.0], [153.055893, 189.0], [160.056702, 39.0], [161.046097, 107.0], [202.673599, 41.0], [249.099106, 223.0], [267.108795, 284.0], [304.903198, 40.0], [315.071289, 91.0], [481.172913, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 216.225 Da; putative annotation: N/A; putative formula: C17H28O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B1_183:scan:2391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349159", "EXTRACTSCAN": "27620", "SCANS": "27620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-9505000000-77fd41d679119e871fec"}, "peaks": [[55.018002, 76.0], [57.033699, 32.0], [59.012901, 608.0], [61.9874, 12.0], [71.0131, 293.0], [72.992401, 18.0], [73.028702, 174.0], [73.032501, 12.0], [75.008202, 12.0], [83.013199, 94.0], [85.028999, 202.0], [86.000298, 33.0], [87.0084, 26.0], [89.023804, 70.0], [99.008301, 73.0], [101.0187, 12.0], [101.024101, 659.0], [101.033897, 11.0], [113.0243, 133.0], [113.031502, 12.0], [119.035004, 31.0], [125.024498, 14.0], [143.034698, 21.0], [159.030304, 21.0], [161.045395, 88.0], [283.227997, 12.0], [333.263702, 22.0], [335.258514, 133.0], [375.275085, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 157.1552 Da; putative annotation: N/A; putative formula: C8H19N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_127:scan:3941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349160", "EXTRACTSCAN": "27621", "SCANS": "27621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9300000000-a1eef96ad9d57db103ae"}, "peaks": [[57.0355, 236.0], [71.0158, 65.0], [72.9944, 71.0], [75.0047, 242.0], [75.010101, 999.0], [76.008698, 72.0], [76.0131, 133.0], [85.029198, 919.0], [86.031502, 296.0], [95.016899, 66.0], [113.0242, 429.0], [114.027802, 156.0], [136.900101, 69.0], [137.886002, 117.0], [137.898697, 112.0], [157.0159, 58.0], [160.4729, 60.0], [170.396301, 70.0], [332.167206, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 160.0138 Da; putative annotation: N/A; putative formula: C5N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_502:scan:6333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349161", "EXTRACTSCAN": "27622", "SCANS": "27622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-7900000000-9b813e8a615b3ce549c0"}, "peaks": [[53.144501, 16.0], [57.0891, 15.0], [62.4935, 18.0], [65.002602, 28.0], [65.039101, 169.0], [67.018501, 56.0], [80.443604, 16.0], [81.034401, 42.0], [83.050301, 41.0], [89.039703, 18.0], [91.018799, 667.0], [96.003998, 15.0], [109.029503, 999.0], [118.753304, 17.0], [135.008896, 168.0], [143.136002, 20.0], [153.019608, 78.0], [157.636093, 16.0], [159.045502, 16.0], [174.185104, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 188.1409 Da; putative annotation: N/A; putative formula: C10H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:3865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349162", "EXTRACTSCAN": "27623", "SCANS": "27623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9150000000-1eaf7be1382d1adb342c"}, "peaks": [[57.033199, 38.0], [58.0047, 30.0], [59.012501, 578.0], [60.991798, 24.0], [69.033203, 37.0], [69.4039, 15.0], [69.610001, 72.0], [71.012497, 120.0], [72.991798, 20.0], [85.028099, 48.0], [85.064796, 27.0], [89.023201, 167.0], [89.213303, 14.0], [91.038696, 478.0], [96.779999, 34.0], [99.080299, 79.0], [99.167999, 16.0], [108.783401, 18.0], [113.0952, 17.0], [136.039398, 19.0], [138.462006, 16.0], [158.499603, 17.0], [185.117599, 140.0], [201.052704, 17.0], [251.663406, 15.0], [259.15509, 50.0], [277.070709, 18.0], [277.106598, 26.0], [277.141815, 26.0], [277.165588, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Phe (delta mass: 65.9868 Da; putative annotation: N/A; putative formula: C2H-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349163", "EXTRACTSCAN": "27624", "SCANS": "27624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9110000000-f020522ad4c4743b23a3"}, "peaks": [[71.024597, 18.0], [71.024902, 26.0], [71.0252, 22.0], [71.025497, 13.0], [72.008499, 23.0], [72.008797, 36.0], [72.009102, 38.0], [72.009399, 25.0], [72.009697, 12.0], [73.038803, 14.0], [73.039101, 19.0], [73.039398, 36.0], [73.039703, 123.0], [73.040001, 394.0], [73.040298, 716.0], [73.040604, 999.0], [73.040802, 851.0], [73.0411, 515.0], [73.041397, 205.0], [73.041702, 56.0], [73.042, 18.0], [73.042297, 14.0], [103.051201, 17.0], [103.051697, 18.0], [103.0522, 12.0], [147.043106, 14.0], [147.0439, 34.0], [147.0448, 56.0], [147.045593, 60.0], [147.046494, 41.0], [147.047302, 21.0], [164.069397, 15.0], [164.070404, 34.0], [164.071396, 55.0], [164.072403, 58.0], [164.073395, 39.0], [164.074402, 20.0], [221.090103, 33.0], [221.091705, 62.0], [221.093201, 88.0], [221.094803, 76.0], [221.096405, 46.0], [221.0979, 20.0], [251.098404, 13.0], [251.100296, 44.0], [251.102097, 76.0], [251.104004, 99.0], [251.105896, 78.0], [251.107803, 46.0], [251.109695, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 365.1117 Da; putative annotation: N/A; putative formula: C20H20N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_30_st2a_FR_1h_5ul_ddms2:scan:3363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349164", "EXTRACTSCAN": "27625", "SCANS": "27625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0awj-9740000000-d43173275f5bba5f2d13"}, "peaks": [[50.1045, 110.0], [50.4664, 119.0], [59.012699, 999.0], [66.0131, 116.0], [67.868202, 107.0], [69.269699, 115.0], [71.012703, 576.0], [72.337502, 113.0], [77.308403, 100.0], [79.004997, 100.0], [79.378601, 114.0], [83.159203, 111.0], [89.023201, 663.0], [97.028198, 196.0], [101.0233, 218.0], [110.726501, 128.0], [110.971802, 110.0], [111.520302, 109.0], [112.4813, 114.0], [119.033699, 194.0], [131.036499, 540.0], [131.360199, 108.0], [145.052002, 132.0], [146.060196, 686.0], [165.874603, 109.0], [179.055099, 189.0], [188.070908, 125.0], [204.633804, 143.0], [216.170807, 115.0], [216.393997, 174.0], [216.400696, 372.0], [216.408401, 109.0], [218.081802, 424.0], [234.076996, 244.0], [263.817413, 143.0], [277.467804, 121.0], [303.460785, 225.0], [424.360413, 121.0], [431.529694, 120.0], [517.393982, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 134.0592 Da; putative annotation: N/A; putative formula: C6H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:3125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349165", "EXTRACTSCAN": "27626", "SCANS": "27626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5229000000-d8800c2d2742afd162c3"}, "peaks": [[78.958199, 387.0], [96.968498, 168.0], [133.013504, 51.0], [134.018295, 34.0], [138.979294, 23.0], [150.039307, 36.0], [150.979004, 30.0], [151.041199, 60.0], [153.4785, 24.0], [176.026306, 20.0], [210.999603, 78.0], [212.003693, 163.0], [363.049286, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 265.0209 Da; putative annotation: N/A; putative formula: C8H7N7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "494.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:1626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349166", "EXTRACTSCAN": "27627", "SCANS": "27627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9317000000-c37b27c05beed3362de1"}, "peaks": [[53.914398, 13.0], [54.264702, 13.0], [78.957497, 890.0], [79.955498, 18.0], [90.009003, 15.0], [96.967903, 377.0], [113.916901, 19.0], [124.005699, 254.0], [135.029602, 78.0], [138.978607, 25.0], [150.978394, 43.0], [165.5186, 14.0], [192.988297, 40.0], [210.999695, 131.0], [222.230103, 30.0], [288.640594, 16.0], [346.05191, 22.0], [347.037109, 999.0], [348.039886, 27.0], [369.020813, 80.0], [434.383209, 15.0], [494.03299, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 140.0073 Da; putative annotation: N/A; putative formula: C2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:3561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349167", "EXTRACTSCAN": "27628", "SCANS": "27628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-9435000000-0cb5571336c28371fbf0"}, "peaks": [[59.012199, 18.0], [71.012001, 11.0], [78.957497, 999.0], [79.955803, 23.0], [85.027802, 12.0], [96.967903, 56.0], [99.007301, 11.0], [113.022499, 22.0], [114.053101, 10.0], [114.641197, 11.0], [119.306503, 10.0], [124.0056, 31.0], [125.022003, 15.0], [127.246902, 10.0], [134.045395, 215.0], [135.029404, 194.0], [138.978302, 31.0], [192.988693, 48.0], [210.999405, 125.0], [222.936798, 13.0], [233.023407, 13.0], [236.978897, 13.0], [237.0905, 66.0], [267.071198, 105.0], [279.100891, 32.0], [287.099304, 26.0], [290.645996, 10.0], [301.053986, 21.0], [351.009613, 34.0], [369.019287, 555.0], [369.131805, 88.0], [369.173492, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 35.9766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_84NEG:scan:545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349168", "EXTRACTSCAN": "27629", "SCANS": "27629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-5971250000-d6a1fd4c3e137f8f49ac"}, "peaks": [[57.2505, 75.0], [58.850201, 76.0], [63.156799, 75.0], [71.014, 80.0], [72.788803, 69.0], [86.320396, 75.0], [89.024597, 113.0], [92.928299, 78.0], [94.391998, 82.0], [96.960297, 121.0], [97.0298, 97.0], [101.024696, 317.0], [112.985802, 179.0], [113.024597, 91.0], [119.035301, 97.0], [145.014893, 159.0], [161.046295, 292.0], [163.0616, 205.0], [177.625504, 73.0], [179.057007, 106.0], [183.340897, 70.0], [205.072998, 697.0], [208.932297, 86.0], [227.411499, 85.0], [233.029495, 79.0], [247.083801, 163.0], [272.569489, 86.0], [274.875488, 79.0], [325.115692, 267.0], [377.996613, 75.0], [409.13739, 326.0], [487.168488, 121.0], [523.146729, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 40.0 eV (delta mass: 80.0265 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:2321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349169", "EXTRACTSCAN": "27630", "SCANS": "27630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-3940000000-acb7083cbebc1f3d9578"}, "peaks": [[53.756001, 19.0], [59.012299, 36.0], [67.017502, 28.0], [71.012497, 33.0], [72.0075, 61.0], [74.023201, 111.0], [74.361198, 22.0], [79.955902, 57.0], [80.963699, 75.0], [83.048897, 37.0], [85.028, 327.0], [85.999397, 70.0], [91.803802, 21.0], [93.033203, 229.0], [94.517197, 26.0], [99.007401, 67.0], [109.028198, 68.0], [111.043602, 66.0], [116.049103, 259.0], [117.247002, 23.0], [118.964897, 42.0], [119.048798, 43.0], [125.023201, 65.0], [126.031403, 34.0], [135.043793, 57.0], [137.022903, 44.0], [142.064804, 82.0], [144.980698, 39.0], [147.043594, 80.0], [159.091202, 57.0], [160.975998, 176.0], [161.023499, 352.0], [163.038895, 576.0], [173.044495, 116.0], [189.0186, 80.0], [191.034195, 999.0], [191.049606, 20.0], [199.028107, 40.0], [203.081802, 379.0], [219.226395, 31.0], [225.064102, 105.0], [227.024094, 87.0], [270.992401, 215.0], [271.016907, 56.0], [271.082703, 894.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 225.1156 Da; putative annotation: N/A; putative formula: C15H15NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_H1:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349170", "EXTRACTSCAN": "27631", "SCANS": "27631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9604020000-734a8fb40985b5d4491e"}, "peaks": [[53.5424, 90.0], [59.013199, 381.0], [59.2383, 101.0], [59.393799, 91.0], [61.9879, 175.0], [71.013199, 256.0], [73.028702, 153.0], [76.022003, 104.0], [77.370499, 99.0], [77.998596, 104.0], [85.029099, 129.0], [89.024101, 153.0], [101.0242, 347.0], [101.197601, 94.0], [107.489304, 108.0], [113.024498, 230.0], [117.705101, 129.0], [125.453499, 95.0], [148.748001, 104.0], [165.055298, 161.0], [176.943802, 109.0], [242.123703, 123.0], [361.166199, 999.0], [405.193604, 126.0], [523.218628, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 292.2043 Da; putative annotation: N/A; putative formula: C18H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349171", "EXTRACTSCAN": "27632", "SCANS": "27632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9410700000-dc1256d4e656cc43f9b8"}, "peaks": [[50.9217, 13.0], [51.507198, 12.0], [52.384499, 13.0], [52.444801, 14.0], [52.7006, 13.0], [55.208698, 12.0], [59.012901, 476.0], [59.857201, 13.0], [67.5103, 13.0], [67.636497, 14.0], [68.277702, 13.0], [71.012901, 226.0], [76.673897, 13.0], [80.843201, 13.0], [83.0131, 16.0], [84.786499, 19.0], [85.028603, 33.0], [89.023499, 295.0], [96.146599, 15.0], [101.023598, 269.0], [107.021698, 13.0], [113.023598, 129.0], [119.034203, 153.0], [131.033997, 18.0], [143.089996, 16.0], [149.044601, 20.0], [195.138199, 21.0], [223.134399, 29.0], [250.479507, 17.0], [259.671387, 14.0], [263.128906, 18.0], [273.185791, 29.0], [291.196686, 153.0], [303.507812, 28.0], [309.206787, 19.0], [354.512604, 16.0], [431.001099, 16.0], [471.260101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 186.0161 Da; putative annotation: N/A; putative formula: C7H6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:19_0_M_Control_YMS_B7_Neg:scan:3080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349172", "EXTRACTSCAN": "27633", "SCANS": "27633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0049000000-642d9fb2eb8120f6e2c7"}, "peaks": [[71.0121, 73.0], [73.674698, 12.0], [75.692902, 10.0], [89.123299, 11.0], [101.022903, 20.0], [101.037903, 17.0], [102.689003, 11.0], [117.033096, 24.0], [159.0439, 18.0], [186.032104, 15.0], [192.510803, 13.0], [204.9888, 13.0], [231.081207, 50.0], [240.9897, 26.0], [246.999603, 13.0], [247.075806, 65.0], [259.076294, 29.0], [269.248596, 16.0], [275.071106, 72.0], [276.078796, 29.0], [277.087311, 128.0], [278.986908, 23.0], [287.011414, 26.0], [303.065399, 68.0], [305.081909, 999.0], [306.981903, 19.0], [387.278687, 14.0], [405.288086, 18.0], [451.34021, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-glucosamine 6-phosphate (delta mass: 204.951 Da; putative annotation: N/A; putative formula: C6H7NO-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349173", "EXTRACTSCAN": "27634", "SCANS": "27634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-4910000000-be79be354658ac883ef8"}, "peaks": [[55.017601, 43.0], [59.012402, 109.0], [71.012398, 92.0], [72.991798, 40.0], [73.028099, 38.0], [78.957603, 199.0], [79.955803, 39.0], [83.012299, 44.0], [85.028099, 88.0], [87.007301, 69.0], [91.793701, 50.0], [96.958702, 455.0], [96.968002, 118.0], [100.038902, 74.0], [101.0233, 50.0], [103.919098, 38.0], [112.984299, 41.0], [113.023003, 149.0], [130.982407, 75.0], [132.977295, 40.0], [136.931, 41.0], [138.969193, 114.0], [138.979401, 44.0], [142.049698, 60.0], [146.960007, 373.0], [148.955597, 99.0], [152.985001, 86.0], [154.897293, 56.0], [156.893997, 36.0], [157.012894, 48.0], [158.977707, 65.0], [164.926605, 250.0], [166.924103, 63.0], [174.939896, 54.0], [174.955093, 999.0], [175.024094, 49.0], [175.958099, 45.0], [198.991196, 97.0], [202.940506, 38.0], [241.0112, 64.0], [248.921097, 37.0], [250.919296, 37.0], [278.9151, 60.0], [282.030609, 155.0], [288.935486, 39.0], [300.038513, 162.0], [304.914307, 98.0], [346.90451, 35.0], [458.061188, 61.0], [478.343597, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 127.9601 Da; putative annotation: N/A; putative formula: C3HN2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349174", "EXTRACTSCAN": "27635", "SCANS": "27635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3449200000-a480e4fc9c2c34fa6140"}, "peaks": [[79.956001, 53.0], [83.048798, 207.0], [91.869499, 44.0], [96.959396, 79.0], [109.028297, 181.0], [121.028503, 153.0], [147.044006, 52.0], [180.011902, 57.0], [182.007401, 50.0], [205.086594, 357.0], [206.281296, 44.0], [211.987305, 53.0], [253.090805, 82.0], [327.122009, 99.0], [375.127502, 999.0], [455.082092, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 72.0197 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:7227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349175", "EXTRACTSCAN": "27636", "SCANS": "27636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9723000000-b24a1b161d611221fef7"}, "peaks": [[57.0331, 29.0], [59.012402, 217.0], [71.0121, 86.0], [72.991501, 20.0], [75.007103, 70.0], [78.957497, 999.0], [83.048698, 62.0], [85.027901, 236.0], [87.007103, 48.0], [89.022697, 132.0], [95.012199, 74.0], [96.960701, 22.0], [96.967903, 453.0], [99.006897, 56.0], [101.000298, 31.0], [101.022598, 81.0], [103.001701, 44.0], [112.983597, 36.0], [113.022697, 538.0], [117.017197, 27.0], [121.027702, 32.0], [124.005302, 50.0], [129.017899, 22.0], [130.064697, 26.0], [135.029297, 148.0], [141.014694, 112.0], [145.048706, 114.0], [150.978302, 63.0], [160.074997, 143.0], [171.1008, 471.0], [175.023102, 91.0], [182.985992, 31.0], [183.003693, 38.0], [183.025604, 28.0], [192.988495, 38.0], [194.986496, 21.0], [204.064804, 317.0], [205.066895, 33.0], [210.998901, 97.0], [219.084702, 47.0], [219.105499, 20.0], [220.688904, 34.0], [220.710007, 20.0], [258.99231, 41.0], [264.995087, 22.0], [265.104401, 37.0], [287.057312, 94.0], [347.036987, 472.0], [347.131409, 349.0], [347.172211, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 200.0448 Da; putative annotation: N/A; putative formula: C8H4N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:92", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349176", "EXTRACTSCAN": "27637", "SCANS": "27637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-9117000000-911b40a83f5d8e080b15"}, "peaks": [[59.012402, 346.0], [69.618301, 381.0], [71.012398, 257.0], [72.9916, 85.0], [85.028198, 113.0], [87.007401, 159.0], [89.023102, 238.0], [96.7799, 100.0], [99.0075, 101.0], [101.022697, 111.0], [147.214294, 64.0], [149.0439, 118.0], [181.070297, 72.0], [203.984207, 62.0], [221.661606, 63.0], [274.88031, 113.0], [296.744507, 62.0], [298.751099, 82.0], [313.114014, 999.0], [331.324493, 66.0], [349.09259, 462.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 272.1621 Da; putative annotation: N/A; putative formula: C14H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:6612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349177", "EXTRACTSCAN": "27638", "SCANS": "27638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0673-8900100000-82e6739c16984a5d04aa"}, "peaks": [[52.3074, 160.0], [52.6586, 130.0], [59.013199, 539.0], [71.013298, 502.0], [71.4244, 158.0], [79.115898, 154.0], [86.983803, 163.0], [89.024101, 999.0], [91.912102, 391.0], [91.914902, 388.0], [101.024399, 294.0], [111.610001, 168.0], [113.024399, 192.0], [119.035103, 436.0], [119.165901, 173.0], [120.0149, 174.0], [120.183502, 202.0], [120.847603, 169.0], [125.024399, 412.0], [142.481903, 171.0], [169.014206, 794.0], [179.055496, 197.0], [180.139801, 186.0], [184.018906, 180.0], [191.224304, 221.0], [206.027802, 208.0], [283.082489, 186.0], [353.481598, 202.0], [405.213013, 414.0], [417.454987, 213.0], [450.08609, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 194.0189 Da; putative annotation: N/A; putative formula: C5H2N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:1634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349178", "EXTRACTSCAN": "27639", "SCANS": "27639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vs-9601000000-fe1d099d5210401c68aa"}, "peaks": [[57.0331, 110.0], [57.0728, 50.0], [59.012402, 735.0], [68.996803, 67.0], [70.670601, 54.0], [71.012398, 436.0], [73.526604, 49.0], [75.007202, 247.0], [76.672798, 52.0], [85.028, 955.0], [87.007301, 205.0], [89.022903, 182.0], [95.012299, 276.0], [97.028, 221.0], [99.007202, 432.0], [103.002098, 105.0], [113.023102, 979.0], [115.002098, 126.0], [117.017998, 149.0], [125.022903, 999.0], [126.987396, 130.0], [129.017807, 126.0], [139.609207, 54.0], [157.407104, 72.0], [175.0233, 110.0], [193.048599, 107.0], [242.999298, 80.0], [301.055511, 477.0], [302.015015, 62.0], [362.026001, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE (delta mass: 301.1529 Da; putative annotation: N/A; putative formula: C14H23NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349179", "EXTRACTSCAN": "27640", "SCANS": "27640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-975c48e81afff47c2e00"}, "peaks": [[71.012299, 34.0], [81.032997, 22.0], [86.023201, 56.0], [93.032997, 24.0], [104.033798, 165.0], [111.018204, 14.0], [113.033997, 27.0], [114.018204, 218.0], [118.028397, 34.0], [120.043999, 21.0], [121.028198, 28.0], [123.043602, 15.0], [125.022903, 36.0], [130.028503, 62.0], [131.036301, 999.0], [132.044098, 170.0], [139.038696, 19.0], [141.029205, 10.0], [146.023605, 25.0], [148.075394, 13.0], [157.052094, 56.0], [158.023499, 22.0], [158.059799, 29.0], [160.039093, 14.0], [165.054794, 11.0], [174.055099, 21.0], [175.026093, 23.0], [200.058502, 128.0], [201.067703, 61.0], [202.050705, 15.0], [203.047302, 12.0], [217.060806, 11.0], [219.076797, 11.0], [245.056793, 47.0], [262.059296, 57.0], [433.117188, 15.0], [433.198914, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 462.1528 Da; putative annotation: Methyl (3R,4R,5R)-3,4-dihydroxy-5-((6-O-((2E)-3-phenylprop-2-enoyl)-.beta.-D-glucopyranosyl)oxy)cyclohex-1-ene-1-carboxylate; putative formula: C23H26O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:1308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349180", "EXTRACTSCAN": "27641", "SCANS": "27641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9540000000-644004b2309fab0c6cce"}, "peaks": [[51.1133, 12.0], [52.740898, 10.0], [55.018501, 14.0], [58.005402, 52.0], [59.013199, 293.0], [69.034203, 135.0], [70.3638, 12.0], [71.013397, 748.0], [71.093002, 13.0], [72.992897, 71.0], [73.029099, 100.0], [75.008202, 34.0], [79.0186, 41.0], [80.408096, 12.0], [81.034302, 39.0], [83.013702, 39.0], [84.0065, 14.0], [85.029198, 84.0], [87.008499, 48.0], [89.0242, 735.0], [95.013702, 97.0], [97.029503, 154.0], [99.008904, 119.0], [99.045197, 39.0], [101.0243, 147.0], [107.014, 133.0], [111.008598, 23.0], [113.024399, 63.0], [115.039703, 74.0], [121.029198, 21.0], [123.008904, 109.0], [125.024399, 547.0], [131.035004, 106.0], [133.356293, 14.0], [143.034805, 29.0], [145.029694, 14.0], [149.045502, 189.0], [151.003693, 260.0], [161.045303, 17.0], [166.4431, 13.0], [183.012802, 33.0], [191.056107, 101.0], [233.066803, 339.0], [242.058807, 168.0], [257.081787, 43.0], [293.087799, 999.0], [325.184204, 80.0], [330.767212, 16.0], [454.489014, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GUANOSINE (delta mass: 61.9556 Da; putative annotation: N/A; putative formula: H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_64_Top10_NEG:scan:3591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349181", "EXTRACTSCAN": "27642", "SCANS": "27642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0900000000-ecffa639ed51cc73e65f"}, "peaks": [[56.336498, 35.0], [62.3759, 35.0], [62.3764, 35.0], [66.008499, 56.0], [66.009003, 131.0], [66.009499, 154.0], [66.010002, 106.0], [66.010498, 48.0], [78.957802, 34.0], [78.958397, 57.0], [78.959099, 64.0], [78.959801, 50.0], [100.9468, 36.0], [100.9478, 38.0], [108.020798, 38.0], [118.3078, 36.0], [118.308998, 34.0], [126.0289, 35.0], [126.030197, 54.0], [126.031601, 58.0], [126.032898, 42.0], [133.011307, 111.0], [133.012802, 355.0], [133.014206, 621.0], [133.015701, 829.0], [133.017105, 663.0], [133.0186, 388.0], [133.020004, 132.0], [150.036804, 114.0], [150.038605, 381.0], [150.040298, 707.0], [150.042099, 999.0], [150.043793, 858.0], [150.045593, 516.0], [150.047302, 200.0], [150.048996, 48.0], [151.026398, 34.0], [167.020401, 57.0], [167.022507, 67.0], [167.024506, 55.0], [188.080704, 41.0], [188.083099, 37.0], [189.334503, 38.0], [200.849106, 36.0], [252.804306, 36.0], [268.149689, 38.0], [275.194305, 38.0], [344.036987, 37.0], [344.042999, 47.0], [344.049103, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 616.4548 Da; putative annotation: N/A; putative formula: C32H52N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349182", "EXTRACTSCAN": "27643", "SCANS": "27643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6449000000-309e17c617b00e8373b2"}, "peaks": [[58.004501, 21.0], [59.012501, 304.0], [68.459602, 10.0], [68.462799, 11.0], [71.012497, 105.0], [72.991699, 20.0], [73.028099, 46.0], [85.028198, 58.0], [89.023003, 163.0], [101.023003, 145.0], [103.038696, 148.0], [119.033699, 55.0], [127.038803, 20.0], [145.049103, 23.0], [163.060104, 106.0], [225.185394, 524.0], [389.254395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 61.9998 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349183", "EXTRACTSCAN": "27644", "SCANS": "27644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9620000000-056e6ab25232f3fb2c4f"}, "peaks": [[57.033199, 177.0], [59.012402, 236.0], [60.888699, 161.0], [69.032997, 174.0], [69.605499, 515.0], [69.609596, 265.0], [71.012398, 204.0], [72.806198, 166.0], [81.032997, 296.0], [83.012398, 277.0], [85.028198, 318.0], [87.007103, 258.0], [96.781403, 223.0], [99.007202, 251.0], [113.022903, 294.0], [118.278603, 162.0], [121.080498, 142.0], [125.023003, 508.0], [127.002197, 999.0], [128.033203, 288.0], [169.013199, 181.0], [201.458893, 170.0], [231.098099, 925.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 92.0991 Da; putative annotation: N/A; putative formula: C8H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Pre:scan:10396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349184", "EXTRACTSCAN": "27645", "SCANS": "27645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9511000000-5104e827055df4e5b46f"}, "peaks": [[51.370399, 172.0], [54.027901, 180.0], [59.013199, 508.0], [63.367298, 179.0], [69.741203, 197.0], [70.443604, 165.0], [71.013397, 554.0], [74.066002, 228.0], [75.945, 169.0], [89.0243, 999.0], [91.084099, 190.0], [91.912201, 307.0], [91.914597, 299.0], [93.551903, 190.0], [101.024498, 240.0], [105.237396, 200.0], [113.024597, 295.0], [119.035103, 276.0], [132.807297, 246.0], [137.740601, 208.0], [138.105301, 221.0], [155.476105, 234.0], [156.445206, 224.0], [180.785294, 230.0], [193.9021, 203.0], [202.999405, 236.0], [231.931198, 262.0], [256.634796, 245.0], [338.950897, 223.0], [340.989807, 248.0], [389.216614, 368.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349185", "EXTRACTSCAN": "27646", "SCANS": "27646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052n-9300000000-5d5ad2567aec3a2d9991"}, "peaks": [[57.033298, 11.0], [59.012798, 458.0], [63.719299, 14.0], [69.033501, 356.0], [69.925697, 13.0], [71.008499, 26.0], [71.012802, 367.0], [72.0998, 12.0], [73.028503, 21.0], [75.007698, 145.0], [75.532204, 12.0], [83.012901, 16.0], [85.028503, 74.0], [87.007698, 97.0], [87.044098, 19.0], [89.016998, 24.0], [89.023399, 601.0], [89.0299, 13.0], [94.028702, 15.0], [95.012802, 80.0], [96.020401, 19.0], [97.028503, 999.0], [99.007698, 149.0], [101.0233, 95.0], [111.044197, 15.0], [112.159897, 14.0], [113.023598, 100.0], [115.039001, 36.0], [117.017899, 14.0], [119.033798, 28.0], [123.007599, 24.0], [128.033997, 34.0], [129.017807, 38.0], [129.055603, 14.0], [131.034103, 138.0], [141.018402, 439.0], [148.042404, 14.0], [149.044495, 92.0], [159.028503, 17.0], [177.039993, 25.0], [191.055405, 46.0], [193.098907, 15.0], [195.049896, 26.0], [220.885101, 27.0], [237.062393, 21.0], [265.083313, 16.0], [273.060791, 30.0], [291.072296, 164.0], [309.081299, 199.0], [309.118011, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 250.1561 Da; putative annotation: N/A; putative formula: C9H23N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A12:scan:770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349186", "EXTRACTSCAN": "27647", "SCANS": "27647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9710000000-5da032ef3a1dce9e0755"}, "peaks": [[54.2006, 109.0], [59.0131, 999.0], [60.758202, 103.0], [70.418198, 127.0], [71.013199, 409.0], [73.028801, 135.0], [78.053001, 116.0], [84.673897, 110.0], [85.007301, 445.0], [86.154999, 132.0], [89.023804, 312.0], [101.0243, 196.0], [113.024399, 311.0], [125.097198, 368.0], [126.711601, 136.0], [129.720901, 121.0], [153.092407, 627.0], [169.087204, 728.0], [177.031403, 124.0], [203.979004, 127.0], [223.133606, 152.0], [297.814087, 131.0], [393.784088, 131.0], [396.104797, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 301.3011 Da; putative annotation: N/A; putative formula: C13H35N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:4796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349187", "EXTRACTSCAN": "27648", "SCANS": "27648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-072i-9200200000-f6f463b7b7728d4e437e"}, "peaks": [[50.638699, 53.0], [55.0177, 49.0], [57.0336, 127.0], [59.012798, 504.0], [59.955399, 50.0], [65.853699, 57.0], [68.630898, 50.0], [68.712898, 53.0], [71.012802, 757.0], [71.605103, 54.0], [74.472397, 55.0], [74.769501, 52.0], [74.8302, 63.0], [74.859703, 48.0], [75.007797, 481.0], [81.694603, 49.0], [81.7948, 55.0], [82.517601, 64.0], [85.028503, 701.0], [87.007896, 161.0], [89.023399, 98.0], [95.012802, 103.0], [99.0075, 121.0], [101.762802, 52.0], [105.973503, 58.0], [111.637497, 50.0], [113.023499, 973.0], [175.023697, 83.0], [209.243195, 224.0], [229.814606, 54.0], [251.342407, 62.0], [303.503296, 87.0], [325.920105, 67.0], [339.597107, 52.0], [357.937012, 48.0], [398.763611, 54.0], [410.989014, 57.0], [476.323486, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 68.2108 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Sept_m16:scan:862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349188", "EXTRACTSCAN": "27649", "SCANS": "27649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-7930000000-edfa95bc8aed7667d5c4"}, "peaks": [[50.498501, 63.0], [59.008598, 261.0], [69.557999, 66.0], [70.987602, 103.0], [70.990997, 159.0], [75.100403, 68.0], [78.954803, 999.0], [80.961502, 136.0], [87.006104, 91.0], [87.922302, 91.0], [89.021797, 129.0], [96.968498, 705.0], [102.9478, 418.0], [103.918701, 77.0], [112.675598, 71.0], [112.984596, 102.0], [113.022697, 78.0], [124.0065, 363.0], [125.354797, 69.0], [138.978607, 94.0], [140.010803, 342.0], [146.9375, 449.0], [146.960495, 126.0], [149.045807, 364.0], [152.996201, 68.0], [160.961395, 115.0], [168.9617, 91.0], [174.956207, 134.0], [190.051102, 133.0], [190.928299, 104.0], [196.957993, 102.0], [198.935501, 125.0], [208.100098, 82.0], [214.048203, 414.0], [217.757797, 65.0], [226.871399, 85.0], [258.037415, 154.0], [259.021912, 108.0], [283.243286, 318.0], [298.357391, 74.0], [300.362488, 75.0], [327.232208, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 158.0736 Da; putative annotation: N/A; putative formula: C4H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349189", "EXTRACTSCAN": "27650", "SCANS": "27650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-8910100000-2361deca3c7b839b4915"}, "peaks": [[55.017899, 160.0], [57.033699, 181.0], [59.012798, 398.0], [71.012901, 241.0], [72.992104, 605.0], [73.028503, 999.0], [75.007797, 418.0], [81.0336, 159.0], [83.013, 163.0], [85.028603, 248.0], [87.007698, 466.0], [87.044197, 201.0], [95.049103, 234.0], [97.028603, 288.0], [99.008003, 244.0], [99.044197, 250.0], [101.023499, 285.0], [107.049301, 193.0], [109.028603, 222.0], [111.008003, 224.0], [111.044403, 229.0], [113.023598, 247.0], [113.059799, 163.0], [115.039101, 168.0], [121.065002, 219.0], [123.044098, 330.0], [125.023499, 196.0], [125.060204, 194.0], [127.039703, 136.0], [137.059998, 280.0], [139.039597, 253.0], [141.054993, 142.0], [151.075897, 172.0], [153.055298, 278.0], [161.060394, 147.0], [163.076096, 197.0], [165.054993, 192.0], [167.070694, 131.0], [169.050095, 134.0], [175.075195, 177.0], [177.092194, 135.0], [179.070007, 156.0], [189.091797, 151.0], [191.071304, 139.0], [195.066101, 136.0], [218.805603, 315.0], [218.832504, 398.0], [247.098404, 126.0], [467.157196, 152.0], [499.188599, 713.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 252.1733 Da; putative annotation: N/A; putative formula: C16H20N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_080:scan:4201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349190", "EXTRACTSCAN": "27651", "SCANS": "27651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-3e77e04a8778631a9f4a"}, "peaks": [[50.081699, 134.0], [59.012699, 999.0], [71.012901, 247.0], [89.023003, 235.0], [101.023003, 205.0], [151.069901, 127.0], [178.292206, 223.0], [369.785004, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 606.5273 Da; putative annotation: N/A; putative formula: C36H70N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.583000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:PoolQC006_MX746019_negLIPIDS_postThackray050:scan:514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349191", "EXTRACTSCAN": "27652", "SCANS": "27652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8555111900-517048ac9ab34168ef05"}, "peaks": [[59.003601, 97.0], [59.013901, 999.0], [59.0201, 108.0], [68.791, 100.0], [71.001099, 126.0], [89.0196, 310.0], [89.0243, 414.0], [113.025398, 284.0], [117.057999, 98.0], [119.034599, 214.0], [119.037201, 254.0], [143.0327, 112.0], [149.045807, 107.0], [161.045105, 105.0], [179.056107, 161.0], [220.102707, 148.0], [227.200897, 112.0], [241.218704, 363.0], [255.235107, 118.0], [255.240097, 118.0], [269.247803, 320.0], [279.233612, 104.0], [331.246094, 106.0], [331.261292, 315.0], [331.266815, 211.0], [331.274811, 175.0], [332.265991, 138.0], [332.271912, 97.0], [382.332611, 409.0], [479.411713, 119.0], [483.488098, 167.0], [501.334991, 118.0], [525.381104, 123.0], [575.265198, 128.0], [608.554626, 169.0], [608.563171, 176.0], [626.578674, 138.0], [719.211182, 104.0], [737.57843, 140.0], [750.600281, 151.0], [753.599182, 112.0], [753.607788, 106.0], [753.648376, 97.0], [756.03302, 127.0], [785.584778, 452.0], [785.60199, 350.0], [785.616577, 129.0], [785.629028, 130.0], [785.640686, 112.0], [785.656982, 174.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 175.0637 Da; putative annotation: N/A; putative formula: C10H9NO2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:10361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349192", "EXTRACTSCAN": "27653", "SCANS": "27653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7x-8951000000-81436de3dea51253fe29"}, "peaks": [[52.503201, 24.0], [55.017502, 106.0], [57.033199, 39.0], [58.004799, 23.0], [59.012402, 354.0], [59.739399, 22.0], [61.983799, 46.0], [61.9869, 410.0], [63.991199, 57.0], [71.012398, 406.0], [72.991501, 39.0], [73.028099, 162.0], [83.012199, 192.0], [85.027901, 208.0], [89.022797, 47.0], [92.174896, 54.0], [92.180298, 49.0], [95.0121, 29.0], [98.955498, 35.0], [99.007202, 88.0], [101.023003, 825.0], [106.317101, 25.0], [112.938698, 27.0], [113.0233, 156.0], [113.383003, 26.0], [129.015503, 29.0], [129.974396, 284.0], [130.064896, 546.0], [130.978699, 42.0], [131.978806, 71.0], [137.619995, 26.0], [142.065598, 68.0], [154.945404, 43.0], [161.0448, 58.0], [163.039398, 30.0], [172.075394, 105.0], [198.936203, 68.0], [200.070908, 155.0], [231.399994, 29.0], [251.388504, 27.0], [266.951996, 35.0], [277.230499, 31.0], [292.119293, 999.0], [293.122498, 136.0], [336.1091, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 156.0589 Da; putative annotation: N/A; putative formula: C4H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A5:scan:697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349193", "EXTRACTSCAN": "27654", "SCANS": "27654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9520000000-842722f04b00a879a9bc"}, "peaks": [[56.007, 90.0], [57.027401, 81.0], [57.226398, 73.0], [59.0131, 747.0], [61.743301, 78.0], [70.160797, 84.0], [71.0131, 656.0], [89.023804, 999.0], [89.028, 87.0], [89.602303, 94.0], [99.008499, 104.0], [101.024101, 229.0], [113.024101, 218.0], [114.457497, 100.0], [125.024399, 458.0], [127.307899, 93.0], [131.034607, 134.0], [153.903503, 102.0], [155.054703, 88.0], [168.043396, 207.0], [173.595398, 138.0], [233.0672, 174.0], [246.233093, 96.0], [273.004791, 107.0], [293.088196, 372.0], [351.11969, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Prolyl-L-leucylglycylamide (delta mass: 162.0303 Da; putative annotation: N/A; putative formula: C3H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run255:scan:1939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349194", "EXTRACTSCAN": "27655", "SCANS": "27655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8j-1490200000-49f6f3da57ff5537998e"}, "peaks": [[71.013702, 77.0], [73.029404, 253.0], [85.029602, 31.0], [89.0243, 99.0], [93.0345, 57.0], [99.044998, 35.0], [101.024399, 71.0], [113.024399, 65.0], [117.0345, 30.0], [119.035103, 47.0], [121.029503, 32.0], [122.0373, 49.0], [131.071793, 22.0], [133.029602, 20.0], [135.045197, 141.0], [136.991699, 20.0], [137.024399, 156.0], [145.029404, 110.0], [147.910004, 35.0], [147.920197, 53.0], [147.929398, 33.0], [147.938293, 20.0], [151.0401, 20.0], [161.024399, 78.0], [161.045502, 30.0], [165.128494, 89.0], [179.035004, 84.0], [179.056198, 40.0], [201.070999, 18.0], [202.078796, 624.0], [202.095901, 35.0], [202.101196, 68.0], [209.118393, 133.0], [221.154694, 134.0], [223.134094, 39.0], [237.113403, 234.0], [239.165405, 20.0], [265.144806, 254.0], [271.025787, 26.0], [279.121887, 18.0], [282.052887, 22.0], [283.155304, 999.0], [301.036194, 47.0], [325.166504, 36.0], [355.175201, 19.0], [385.187408, 18.0], [445.114899, 64.0], [445.151489, 28.0], [445.208496, 553.0], [445.243988, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 778.4413 Da; putative annotation: N/A; putative formula: C37H62N8O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1119.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-13-Neg_01_5827:scan:3605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349195", "EXTRACTSCAN": "27656", "SCANS": "27656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0920100000-ec36968f5a1936a9681d"}, "peaks": [[96.959702, 51.0], [101.024002, 316.0], [102.026497, 47.0], [113.0242, 58.0], [115.040901, 75.0], [119.036598, 51.0], [131.432999, 24.0], [143.035507, 117.0], [144.128906, 31.0], [160.952499, 27.0], [161.045898, 999.0], [161.459305, 32.0], [162.371704, 23.0], [179.0569, 146.0], [179.381805, 34.0], [180.059998, 52.0], [221.065994, 119.0], [221.327194, 26.0], [226.080795, 35.0], [232.388596, 26.0], [233.072495, 51.0], [263.076904, 260.0], [263.710388, 23.0], [264.065887, 77.0], [265.083496, 92.0], [341.103394, 60.0], [407.563385, 26.0], [455.320496, 96.0], [455.709686, 28.0], [456.135895, 22.0], [456.316589, 51.0], [457.319702, 32.0], [457.378998, 28.0], [471.310211, 61.0], [496.519897, 23.0], [518.311279, 65.0], [569.356323, 32.0], [569.911194, 27.0], [716.31897, 37.0], [734.430725, 26.0], [735.434021, 54.0], [823.406128, 44.0], [835.204224, 49.0], [1116.201904, 29.0], [1118.964111, 23.0], [1119.43396, 38.0], [1119.519043, 672.0], [1119.642212, 53.0], [1119.868408, 24.0], [1120.029541, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 572.5007 Da; putative annotation: N/A; putative formula: C38H70O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.557000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C9_186:scan:2575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349196", "EXTRACTSCAN": "27657", "SCANS": "27657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-9505000000-c676b2cf476379d9ee59"}, "peaks": [[55.0182, 47.0], [57.033901, 31.0], [59.0131, 471.0], [71.013298, 289.0], [72.992599, 17.0], [73.028999, 177.0], [83.013496, 99.0], [85.029099, 204.0], [86.000702, 28.0], [87.0084, 25.0], [89.024101, 81.0], [95.013603, 17.0], [99.008598, 60.0], [101.019203, 12.0], [101.0243, 610.0], [113.024498, 131.0], [119.034798, 20.0], [143.035095, 13.0], [159.0298, 15.0], [161.045502, 77.0], [375.274811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 59.974 Da; putative annotation: N/A; putative formula: CHOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048155TP36_3Philic_P3A12_01_14255:scan:2631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349197", "EXTRACTSCAN": "27658", "SCANS": "27658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-7900000000-7abe3e4da5bd3d3458da"}, "peaks": [[40.019699, 138.0], [41.023998, 93.0], [41.998798, 999.0], [42.1553, 19.0], [42.204201, 64.0], [42.778599, 55.0], [65.014297, 351.0], [65.999298, 77.0], [66.017899, 58.0], [76.970497, 71.0], [79.958, 69.0], [83.894203, 27.0], [89.013802, 29.0], [96.960098, 45.0], [102.007401, 27.0], [102.369904, 40.0], [105.997704, 95.0], [110.027, 74.0], [114.009697, 64.0], [115.916496, 18.0], [117.022202, 48.0], [125.928001, 61.0], [126.007698, 80.0], [126.094299, 90.0], [127.029602, 79.0], [127.104599, 34.0], [127.831703, 18.0], [129.034607, 75.0], [130.928299, 112.0], [136.936707, 51.0], [142.005707, 50.0], [142.041504, 59.0], [143.025803, 66.0], [143.035202, 67.0], [152.485199, 30.0], [152.746201, 40.0], [152.934402, 43.0], [153.228897, 43.0], [154.947601, 598.0], [155.193497, 50.0], [155.225296, 27.0], [155.287994, 59.0], [155.696701, 59.0], [169.014206, 178.0], [169.063904, 48.0], [169.481598, 19.0], [169.944794, 42.0], [170.072998, 77.0], [170.130295, 30.0], [170.386093, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-isopropyl-1,2-benzenediol (delta mass: 40.0325 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:5958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349198", "EXTRACTSCAN": "27659", "SCANS": "27659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0900000000-bdbb8cd06832d7be432a"}, "peaks": [[133.069595, 85.0], [134.037994, 214.0], [149.062897, 45.0], [157.063202, 46.0], [161.057007, 468.0], [161.067505, 47.0], [162.067307, 141.0], [175.074997, 999.0], [176.076599, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 126.1044 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349199", "EXTRACTSCAN": "27660", "SCANS": "27660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9750000000-879b62c1077fba164eda"}, "peaks": [[47.635502, 27.0], [51.085701, 28.0], [51.573002, 26.0], [51.8965, 30.0], [54.223, 27.0], [55.018902, 52.0], [59.0121, 52.0], [59.013802, 923.0], [59.915001, 29.0], [71.013802, 310.0], [73.029404, 48.0], [75.088997, 31.0], [84.021698, 69.0], [87.008698, 34.0], [89.024498, 29.0], [89.853897, 32.0], [91.024902, 29.0], [95.431099, 30.0], [97.065201, 33.0], [101.0242, 52.0], [109.465202, 33.0], [113.024399, 40.0], [113.097198, 33.0], [115.544998, 31.0], [124.3209, 31.0], [125.097099, 83.0], [127.1129, 47.0], [129.092102, 106.0], [130.801605, 29.0], [131.535507, 30.0], [137.097305, 101.0], [141.091904, 73.0], [152.601395, 33.0], [153.091995, 211.0], [155.107803, 232.0], [159.440308, 31.0], [169.087204, 31.0], [171.102707, 327.0], [173.475296, 46.0], [201.186996, 30.0], [218.845993, 42.0], [220.834595, 28.0], [250.1259, 31.0], [277.165588, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 344.2924 Da; putative annotation: N/A; putative formula: C20H40O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349200", "EXTRACTSCAN": "27661", "SCANS": "27661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9800000000-41a850973dd3ae50274e"}, "peaks": [[55.017502, 86.0], [57.0331, 82.0], [59.012402, 475.0], [61.233299, 26.0], [71.008598, 30.0], [71.012398, 723.0], [72.991699, 220.0], [73.028099, 389.0], [75.007599, 30.0], [83.012398, 231.0], [85.028099, 495.0], [85.999397, 26.0], [87.007202, 56.0], [89.023003, 151.0], [91.7976, 38.0], [93.069603, 95.0], [95.012497, 83.0], [97.064499, 30.0], [99.007401, 181.0], [101.023003, 999.0], [109.028099, 63.0], [111.007401, 114.0], [113.023003, 421.0], [117.033096, 29.0], [119.033401, 48.0], [119.048798, 37.0], [123.0439, 59.0], [133.028, 59.0], [134.036102, 29.0], [135.0439, 421.0], [137.022903, 34.0], [159.028503, 100.0], [160.015594, 25.0], [161.023499, 194.0], [161.044205, 153.0], [163.039398, 25.0], [171.080994, 57.0], [175.039001, 40.0], [179.033997, 166.0], [197.045105, 94.0], [202.026505, 64.0], [213.185303, 67.0], [234.416397, 25.0], [266.058105, 27.0], [281.042206, 31.0], [282.053589, 25.0], [300.304993, 40.0], [343.286102, 77.0], [375.23761, 49.0], [505.336609, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(hydroxymethyl)-2-methyl-2-(5-oxooxolan-2-yl)-3H-chromen-4-one (delta mass: 2.0898 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_34:scan:10992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349201", "EXTRACTSCAN": "27662", "SCANS": "27662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-2f3bf8e3214e52673fec"}, "peaks": [[217.973495, 134.0], [220.146606, 682.0], [220.148895, 560.0], [221.156799, 518.0], [221.159195, 792.0], [221.771698, 61.0], [222.152802, 755.0], [222.162292, 573.0], [222.425293, 219.0], [249.184402, 999.0], [269.240509, 67.0], [273.071198, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 18.0837 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_91:scan:2539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349202", "EXTRACTSCAN": "27663", "SCANS": "27663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0019000000-d24c3d52764671977a30"}, "peaks": [[114.877197, 14.0], [133.011795, 17.0], [193.287003, 14.0], [227.281403, 13.0], [251.270294, 18.0], [253.085602, 12.0], [259.096985, 16.0], [264.315796, 30.0], [270.611603, 16.0], [271.225098, 136.0], [272.833099, 18.0], [277.349701, 22.0], [283.42511, 27.0], [284.964508, 12.0], [285.965393, 10.0], [287.230011, 29.0], [291.444794, 16.0], [297.295013, 58.0], [301.070496, 13.0], [315.214905, 161.0], [323.308197, 35.0], [325.370209, 46.0], [327.171509, 13.0], [329.088409, 13.0], [330.041992, 17.0], [331.435486, 37.0], [333.409302, 16.0], [335.10791, 98.0], [341.168793, 263.0], [341.948212, 19.0], [343.268097, 29.0], [357.243408, 64.0], [358.228607, 34.0], [359.167603, 999.0], [361.368408, 13.0], [365.123688, 41.0], [366.576996, 12.0], [367.30661, 119.0], [371.17691, 58.0], [372.275787, 11.0], [373.0289, 14.0], [375.419006, 25.0], [383.283112, 18.0], [385.088104, 136.0], [389.326385, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Catechin 7-arabinofuranoside (delta mass: 67.9887 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096952_n:scan:583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349203", "EXTRACTSCAN": "27664", "SCANS": "27664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0492100000-b62dc08089a90663eeb1"}, "peaks": [[50.750999, 31.0], [55.3909, 31.0], [58.844799, 30.0], [59.492699, 25.0], [70.800003, 27.0], [104.034798, 33.0], [111.558899, 29.0], [125.0233, 56.0], [129.829407, 35.0], [137.023102, 375.0], [151.039505, 57.0], [165.494003, 28.0], [170.547195, 32.0], [205.0504, 56.0], [218.187302, 28.0], [245.083099, 156.0], [248.434204, 28.0], [267.823395, 33.0], [289.072113, 999.0], [289.103088, 60.0], [311.053894, 360.0], [421.115814, 60.0], [431.179504, 31.0], [451.314087, 34.0], [489.12561, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 72.0571 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:1419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349204", "EXTRACTSCAN": "27665", "SCANS": "27665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9370000000-13fe00531fc0ae008064"}, "peaks": [[57.033199, 148.0], [59.012501, 633.0], [64.227303, 72.0], [68.237, 79.0], [71.012604, 119.0], [71.048798, 123.0], [73.027901, 144.0], [80.768303, 79.0], [81.033302, 103.0], [85.028, 113.0], [87.044098, 223.0], [89.023201, 137.0], [99.043999, 100.0], [101.022903, 112.0], [101.059502, 99.0], [113.0224, 76.0], [113.9076, 82.0], [115.074997, 79.0], [145.086395, 81.0], [175.098297, 86.0], [182.652405, 87.0], [198.117401, 93.0], [217.1073, 542.0], [233.726395, 84.0], [235.081604, 153.0], [235.119003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 53.9189 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349205", "EXTRACTSCAN": "27666", "SCANS": "27666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-3930000000-981e01c97c7181f0ba4d"}, "peaks": [[59.012798, 302.0], [71.012901, 307.0], [79.956596, 111.0], [85.028801, 169.0], [87.007698, 182.0], [89.023399, 999.0], [90.932701, 160.0], [101.023598, 387.0], [102.932198, 250.0], [106.927498, 595.0], [108.528297, 105.0], [113.023598, 410.0], [130.927307, 115.0], [143.033997, 218.0], [143.961304, 278.0], [144.958694, 431.0], [158.974197, 532.0], [160.953598, 239.0], [161.0448, 152.0], [172.9767, 234.0], [173.045593, 188.0], [186.914597, 153.0], [186.992493, 203.0], [187.952499, 176.0], [188.998596, 392.0], [190.987396, 299.0], [230.959198, 541.0], [232.971298, 104.0], [232.989807, 449.0], [233.066193, 433.0], [233.1548, 632.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 619.5442 Da; putative annotation: N/A; putative formula: C41H69N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "798.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349206", "EXTRACTSCAN": "27667", "SCANS": "27667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-5539002800-9acd0d5cc582ff1a2046"}, "peaks": [[59.012501, 200.0], [71.012497, 133.0], [73.303902, 11.0], [89.023201, 305.0], [101.023201, 162.0], [113.0233, 82.0], [119.033997, 136.0], [131.034698, 13.0], [143.0345, 54.0], [149.044601, 18.0], [161.044998, 44.0], [179.055496, 144.0], [253.217804, 14.0], [279.231201, 102.0], [281.247314, 169.0], [283.263092, 178.0], [307.262787, 94.0], [309.278595, 144.0], [311.295197, 18.0], [335.294006, 589.0], [337.309692, 173.0], [339.326508, 45.0], [355.321594, 17.0], [480.309906, 41.0], [618.581726, 296.0], [636.593323, 18.0], [724.005188, 16.0], [798.631775, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 148.09 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:1015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349207", "EXTRACTSCAN": "27668", "SCANS": "27668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-8910000000-dc745a8670f24b3fd734"}, "peaks": [[59.0103, 39.0], [59.013199, 584.0], [68.995003, 33.0], [71.013298, 289.0], [73.0289, 96.0], [74.780602, 31.0], [77.275597, 32.0], [85.029198, 218.0], [85.053902, 33.0], [89.0242, 485.0], [97.029701, 38.0], [101.024399, 208.0], [101.0606, 74.0], [113.0243, 135.0], [113.060898, 63.0], [123.081802, 38.0], [127.076897, 48.0], [131.034897, 55.0], [141.0923, 192.0], [149.045593, 103.0], [158.124893, 32.0], [169.086899, 999.0], [179.758408, 32.0], [221.219101, 44.0], [277.128906, 276.0], [297.133209, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380251-01! (delta mass: 416.1446 Da; putative annotation: N/A; putative formula: C26H24O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_RA2_01_2964:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349208", "EXTRACTSCAN": "27669", "SCANS": "27669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0019000000-88e17acbeef2d905088d"}, "peaks": [[72.993698, 13.0], [279.064697, 55.0], [293.117188, 23.0], [294.092987, 13.0], [295.094788, 132.0], [296.106995, 128.0], [309.114197, 999.0], [310.120514, 27.0], [311.121704, 23.0], [321.116302, 20.0], [339.124512, 669.0], [340.127014, 32.0], [383.115112, 232.0], [384.122711, 23.0], [415.143005, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid (delta mass: 296.1987 Da; putative annotation: N/A; putative formula: C17H28O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_C1:scan:1865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349209", "EXTRACTSCAN": "27670", "SCANS": "27670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0910000000-77172006abe680ae912c"}, "peaks": [[59.682301, 24.0], [66.0242, 27.0], [66.539398, 26.0], [75.7939, 24.0], [91.920799, 28.0], [96.547897, 25.0], [97.065804, 45.0], [99.327003, 27.0], [103.368797, 27.0], [123.081596, 45.0], [125.097099, 999.0], [131.227295, 33.0], [143.107697, 294.0], [157.192902, 27.0], [160.902893, 34.0], [179.195099, 27.0], [187.097595, 626.0], [192.878098, 30.0], [237.4431, 28.0], [243.124496, 113.0], [259.683014, 38.0], [261.135101, 122.0], [387.239288, 89.0], [431.230713, 72.0], [557.331421, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 337.1895 Da; putative annotation: N/A; putative formula: C19H31NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "512.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349210", "EXTRACTSCAN": "27671", "SCANS": "27671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-9630010000-aa6e78cd6299c29b4133"}, "peaks": [[57.0331, 119.0], [59.012501, 538.0], [71.012497, 250.0], [72.9916, 63.0], [75.007301, 197.0], [78.679802, 40.0], [85.028, 712.0], [87.007401, 182.0], [89.023003, 134.0], [91.793602, 44.0], [95.012703, 203.0], [96.766602, 42.0], [99.007301, 352.0], [103.002197, 63.0], [113.022903, 685.0], [117.0177, 106.0], [121.028099, 300.0], [125.520599, 38.0], [129.018005, 96.0], [139.111603, 579.0], [175.024002, 121.0], [182.117294, 80.0], [197.958694, 43.0], [200.128296, 999.0], [214.145096, 55.0], [336.182892, 174.0], [430.054108, 52.0], [512.206726, 311.0], [512.278625, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 139.035 Da; putative annotation: N/A; putative formula: CHN9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_46LM_BESC-388-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run102:scan:552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349211", "EXTRACTSCAN": "27672", "SCANS": "27672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-2900040000-7066816222985977cc66"}, "peaks": [[71.013298, 24.0], [81.034103, 33.0], [83.049896, 505.0], [84.0532, 96.0], [85.029297, 13.0], [93.034401, 48.0], [94.037804, 10.0], [101.024399, 18.0], [109.029503, 319.0], [110.032898, 92.0], [111.045197, 256.0], [112.0485, 61.0], [113.024399, 28.0], [121.029503, 53.0], [122.033203, 12.0], [123.045197, 466.0], [124.0485, 158.0], [127.040298, 14.0], [134.037003, 21.0], [137.024399, 360.0], [138.027802, 127.0], [155.035004, 454.0], [156.038406, 164.0], [160.016602, 31.0], [161.020203, 13.0], [161.0457, 30.0], [162.048904, 11.0], [173.045303, 29.0], [174.048706, 11.0], [175.039902, 121.0], [176.043503, 72.0], [193.050507, 54.0], [194.053894, 31.0], [285.098907, 14.0], [286.102509, 10.0], [299.077698, 21.0], [300.0802, 23.0], [317.088013, 15.0], [318.091309, 11.0], [405.11911, 25.0], [406.122101, 69.0], [423.129913, 40.0], [424.132904, 114.0], [562.16449, 999.0], [562.240417, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 164.0473 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run252:scan:2772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349212", "EXTRACTSCAN": "27673", "SCANS": "27673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvi-0790000000-8d0dcdbd26af9354ee8a"}, "peaks": [[83.013802, 29.0], [93.034599, 14.0], [95.014, 18.0], [104.749901, 10.0], [106.781197, 10.0], [107.014, 14.0], [119.050201, 21.0], [123.009003, 21.0], [124.016701, 21.0], [136.016602, 14.0], [137.024506, 27.0], [138.032303, 203.0], [139.0401, 31.0], [147.863007, 11.0], [147.8965, 11.0], [147.905807, 22.0], [147.914398, 32.0], [147.923996, 31.0], [147.932999, 18.0], [147.941299, 11.0], [149.024307, 10.0], [151.003799, 25.0], [165.019302, 37.0], [166.027206, 598.0], [167.035202, 14.0], [169.014404, 23.0], [173.502701, 20.0], [178.998703, 59.0], [181.050797, 117.0], [193.014297, 55.0], [194.022202, 66.0], [197.559799, 11.0], [199.919098, 12.0], [201.070999, 16.0], [202.078796, 485.0], [202.095795, 125.0], [202.100601, 71.0], [202.106995, 28.0], [202.979904, 14.0], [209.045593, 999.0], [209.0625, 15.0], [250.008499, 11.0], [280.983002, 22.0], [283.061707, 10.0], [327.087189, 36.0], [345.097992, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309281 Flavone base + 3O, O-HexA-HexA (delta mass: 3.0257 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-14-Neg_01_5828:scan:1839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349213", "EXTRACTSCAN": "27674", "SCANS": "27674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0329001000-f220d32bd50dcc5a2bc5"}, "peaks": [[95.012802, 41.0], [99.008003, 78.0], [101.023399, 16.0], [103.002602, 46.0], [111.010803, 11.0], [113.023804, 223.0], [114.025703, 14.0], [115.003601, 23.0], [117.017899, 26.0], [131.0354, 16.0], [133.011093, 18.0], [133.029694, 11.0], [157.013794, 10.0], [175.024597, 27.0], [193.034897, 110.0], [194.0383, 13.0], [268.036285, 13.0], [269.044708, 289.0], [270.048889, 80.0], [271.050812, 18.0], [284.063293, 11.0], [285.037201, 12.0], [289.056091, 33.0], [307.066101, 22.0], [310.0466, 11.0], [333.047699, 17.0], [351.055603, 999.0], [352.059692, 220.0], [352.254913, 11.0], [353.061493, 76.0], [354.067993, 16.0], [559.107422, 13.0], [603.098511, 14.0], [621.107178, 129.0], [622.110474, 68.0], [623.114624, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 548.3218 Da; putative annotation: N/A; putative formula: C29H48N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.378000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep1:scan:2349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349214", "EXTRACTSCAN": "27675", "SCANS": "27675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-5595100000-cafc2b289bdfed71fbce"}, "peaks": [[59.013302, 148.0], [69.236397, 35.0], [71.013603, 136.0], [73.029297, 24.0], [80.965103, 24.0], [83.013901, 11.0], [85.029602, 29.0], [87.008797, 44.0], [89.024498, 292.0], [97.029701, 28.0], [101.024696, 236.0], [113.024696, 97.0], [116.928902, 26.0], [119.035301, 96.0], [125.024696, 87.0], [125.097298, 14.0], [143.034897, 57.0], [161.045898, 57.0], [179.056595, 69.0], [187.0979, 68.0], [225.007599, 12.0], [235.082794, 142.0], [251.202194, 117.0], [253.093704, 27.0], [283.228485, 999.0], [283.2453, 10.0], [287.077789, 28.0], [305.088715, 35.0], [397.135986, 836.0], [415.147095, 284.0], [423.188812, 12.0], [681.369873, 29.0], [691.392395, 42.0], [727.356995, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 105.0504 Da; putative annotation: N/A; putative formula: CH7N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_64LM_BESC-845-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run123:scan:4154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349215", "EXTRACTSCAN": "27676", "SCANS": "27676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6940000000-08ca252bb36bf8bb1327"}, "peaks": [[58.005199, 15.0], [59.010399, 13.0], [59.0131, 175.0], [60.016602, 40.0], [71.013298, 283.0], [72.016701, 119.0], [72.9925, 35.0], [73.0289, 32.0], [74.032402, 17.0], [83.013397, 14.0], [84.0168, 12.0], [85.029198, 49.0], [86.032402, 35.0], [87.0084, 28.0], [89.024101, 424.0], [90.027496, 177.0], [95.013901, 15.0], [99.008698, 17.0], [101.024399, 251.0], [102.027802, 187.0], [113.024399, 120.0], [114.027603, 115.0], [119.035004, 179.0], [120.0382, 130.0], [121.050598, 214.0], [122.054001, 152.0], [131.035095, 21.0], [132.038696, 17.0], [143.034805, 32.0], [144.0383, 42.0], [149.045395, 12.0], [150.048706, 17.0], [161.045502, 131.0], [162.048996, 202.0], [179.056198, 93.0], [180.059601, 146.0], [284.106689, 999.0], [284.268188, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 516.4379 Da; putative annotation: N/A; putative formula: C34H62O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.494000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C9_186:scan:2288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349216", "EXTRACTSCAN": "27677", "SCANS": "27677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-9506000000-5ac717c5fb15951b7076"}, "peaks": [[55.017899, 58.0], [57.0336, 25.0], [59.012901, 417.0], [71.013, 243.0], [72.992203, 19.0], [73.028702, 157.0], [83.013199, 80.0], [85.0289, 180.0], [86.000298, 25.0], [87.008102, 21.0], [89.023903, 63.0], [95.013199, 18.0], [99.0084, 60.0], [101.024002, 529.0], [113.0243, 107.0], [119.034599, 21.0], [143.0345, 15.0], [159.029602, 16.0], [161.045197, 76.0], [347.2435, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 199.0334 Da; putative annotation: N/A; putative formula: C7H10N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_67:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349217", "EXTRACTSCAN": "27678", "SCANS": "27678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9400000000-a1d9c8561e7efe9d4a84"}, "peaks": [[50.090801, 234.0], [59.014301, 999.0], [60.017399, 144.0], [66.574699, 128.0], [71.0112, 352.0], [71.015999, 328.0], [72.018898, 150.0], [73.026299, 191.0], [73.031197, 359.0], [74.034302, 171.0], [83.013496, 132.0], [85.028503, 179.0], [89.0224, 579.0], [97.025803, 206.0], [97.032303, 171.0], [98.028999, 123.0], [98.035301, 175.0], [101.019203, 178.0], [101.027298, 425.0], [102.0298, 218.0], [107.526299, 127.0], [112.056999, 128.0], [113.0242, 286.0], [114.025398, 165.0], [161.046906, 152.0], [174.003998, 127.0], [185.870193, 134.0], [186.042603, 198.0], [281.605988, 132.0], [329.884705, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 344.1471 Da; putative annotation: N/A; putative formula: C16H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:1614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349218", "EXTRACTSCAN": "27679", "SCANS": "27679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3310900000-6af3319699343e07601a"}, "peaks": [[71.013802, 115.0], [73.029404, 54.0], [83.013802, 31.0], [85.029404, 77.0], [89.024399, 33.0], [95.013901, 17.0], [99.008797, 26.0], [101.024399, 177.0], [112.985703, 15.0], [113.024498, 92.0], [119.035004, 13.0], [125.024498, 11.0], [143.035004, 11.0], [159.029907, 16.0], [161.045593, 85.0], [202.078796, 51.0], [202.095993, 10.0], [297.134491, 107.0], [459.187286, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Thr (delta mass: 71.9844 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349219", "EXTRACTSCAN": "27680", "SCANS": "27680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3910000000-6b32f8629be229406034"}, "peaks": [[56.509602, 26.0], [57.580399, 29.0], [58.0284, 34.0], [59.012501, 66.0], [72.007698, 39.0], [72.991501, 42.0], [74.0233, 476.0], [82.740303, 28.0], [85.028, 39.0], [87.054802, 70.0], [87.094398, 31.0], [91.801102, 82.0], [93.607201, 28.0], [109.027901, 75.0], [115.919403, 58.0], [116.070297, 48.0], [130.086197, 146.0], [140.070602, 82.0], [140.761307, 32.0], [141.102005, 70.0], [143.117798, 747.0], [157.133499, 81.0], [169.097305, 192.0], [169.133194, 53.0], [171.1129, 48.0], [187.107895, 999.0], [197.128998, 31.0], [198.980301, 34.0], [206.925797, 35.0], [215.104507, 142.0], [231.133896, 150.0], [299.873108, 32.0], [300.387299, 34.0], [302.920898, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 126.0695 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349220", "EXTRACTSCAN": "27681", "SCANS": "27681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9831000000-ec12c75d05359eaaf94b"}, "peaks": [[54.516102, 100.0], [55.476898, 93.0], [59.014099, 999.0], [71.014297, 354.0], [77.649101, 111.0], [81.071098, 206.0], [85.029198, 221.0], [89.024597, 594.0], [101.0242, 452.0], [112.985199, 136.0], [113.024803, 256.0], [119.035797, 238.0], [125.061501, 146.0], [130.9841, 476.0], [141.129303, 95.0], [146.938004, 228.0], [158.978897, 347.0], [174.957504, 190.0], [204.930801, 109.0], [232.851196, 118.0], [260.834198, 152.0], [276.968689, 706.0], [304.977295, 113.0], [305.129395, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2-Dipalmitoleoyl-sn-glycero-3-phosphoethanolamine (delta mass: 689.4992 Da; putative annotation: N/A; putative formula: C40H63N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1375.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:CO_MINUS_NEG:scan:5853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349221", "EXTRACTSCAN": "27682", "SCANS": "27682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090001000-49f7f53652c00c0023b0"}, "peaks": [[78.959099, 15.0], [140.011703, 36.0], [196.039398, 23.0], [253.217407, 999.0], [254.220993, 40.0], [255.233002, 132.0], [450.264008, 18.0], [452.276398, 14.0], [686.477905, 79.0], [687.478271, 11.0], [688.49231, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 520.1954 Da; putative annotation: Neoarctin A; putative formula: C26H32O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098413_n:scan:911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349222", "EXTRACTSCAN": "27683", "SCANS": "27683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4309000000-6869d637f06b69ab0225"}, "peaks": [[52.684502, 88.0], [59.012402, 140.0], [59.359001, 99.0], [71.012497, 144.0], [89.023003, 316.0], [101.023201, 202.0], [113.0233, 193.0], [141.056198, 126.0], [179.055801, 170.0], [312.102295, 213.0], [315.125488, 321.0], [327.124298, 999.0], [344.769501, 132.0], [618.482971, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 657.3887 Da; putative annotation: N/A; putative formula: C38H51N5O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "808.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349223", "EXTRACTSCAN": "27684", "SCANS": "27684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9600000500-5ef474305223ac6743c8"}, "peaks": [[57.6035, 42.0], [58.004799, 46.0], [59.0126, 393.0], [68.453598, 126.0], [71.012398, 327.0], [73.028198, 70.0], [84.747597, 50.0], [85.028297, 69.0], [87.007301, 60.0], [89.023003, 417.0], [99.469299, 54.0], [100.224602, 51.0], [101.023102, 420.0], [113.023399, 157.0], [119.033798, 178.0], [133.050507, 58.0], [143.034103, 71.0], [143.843796, 43.0], [163.059998, 57.0], [175.588104, 49.0], [179.898697, 44.0], [183.361603, 49.0], [281.874115, 46.0], [762.444397, 999.0], [808.467773, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 192.0901 Da; putative annotation: N/A; putative formula: C10H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349224", "EXTRACTSCAN": "27685", "SCANS": "27685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-2490000000-c414a4a58886749f5b89"}, "peaks": [[58.626202, 40.0], [59.012798, 109.0], [71.012703, 58.0], [87.007698, 102.0], [94.028702, 83.0], [96.959, 325.0], [110.0243, 84.0], [113.023804, 70.0], [123.044296, 84.0], [124.039299, 107.0], [135.030304, 368.0], [138.055298, 45.0], [142.886703, 39.0], [152.070908, 142.0], [155.081406, 56.0], [165.102905, 45.0], [167.082504, 56.0], [183.113693, 227.0], [193.086197, 54.0], [235.120499, 248.0], [237.0784, 76.0], [237.123993, 593.0], [253.119598, 79.0], [263.111511, 41.0], [281.088593, 999.0], [281.116394, 338.0], [281.152405, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 259.0694 Da; putative annotation: N/A; putative formula: C10H13NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P2_NEG:scan:1549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349225", "EXTRACTSCAN": "27686", "SCANS": "27686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kp1-9612100000-463b3718bf54ab0858d0"}, "peaks": [[52.0774, 144.0], [52.875702, 128.0], [58.004398, 158.0], [59.0126, 999.0], [64.026604, 132.0], [66.033501, 172.0], [70.634201, 269.0], [71.012604, 630.0], [78.958603, 154.0], [85.028503, 188.0], [85.5951, 144.0], [87.007698, 268.0], [89.023003, 272.0], [96.777702, 132.0], [98.142502, 134.0], [101.023102, 355.0], [105.8246, 147.0], [124.0756, 396.0], [128.8181, 154.0], [131.343506, 145.0], [152.034103, 636.0], [160.605103, 138.0], [179.055099, 175.0], [196.060806, 867.0], [216.6772, 127.0], [218.605103, 135.0], [252.075699, 138.0], [259.670807, 160.0], [268.842407, 131.0], [376.087708, 431.0], [376.126709, 367.0], [398.995697, 158.0], [407.8638, 152.0], [438.124695, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381088-01_C42H54O23_alpha-D-Glucopyranoside, 3-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]-beta-D-fructofuranosyl O-6-deoxy-alpha-L-mannopyranosyl-(1->4)-O-6-deoxy-alpha-L-mannopyranosyl-(1->3)-4-O-[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]- (delta mass: 146.091 Da; putative annotation: N/A; putative formula: C3H10N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1071.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_GA2_01_8401:scan:268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349226", "EXTRACTSCAN": "27687", "SCANS": "27687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1900000001-f70764e6f3b496972f78"}, "peaks": [[101.024498, 26.0], [103.0364, 13.0], [113.029198, 27.0], [114.026497, 13.0], [115.041603, 31.0], [117.034401, 141.0], [119.050697, 99.0], [125.024803, 28.0], [127.039703, 19.0], [135.417603, 12.0], [137.026703, 16.0], [143.032303, 23.0], [145.028793, 999.0], [146.032303, 73.0], [147.036896, 13.0], [161.057007, 12.0], [163.038193, 138.0], [163.064697, 14.0], [166.065903, 14.0], [168.043304, 14.0], [185.020996, 55.0], [192.076401, 16.0], [193.037704, 13.0], [205.067902, 37.0], [207.026703, 12.0], [235.061005, 29.0], [292.088104, 14.0], [297.059509, 24.0], [307.07959, 19.0], [311.057709, 17.0], [317.948792, 21.0], [337.115204, 21.0], [338.117615, 16.0], [342.106903, 14.0], [351.126892, 25.0], [359.095398, 39.0], [453.14389, 12.0], [455.171509, 17.0], [570.219727, 12.0], [761.245178, 12.0], [779.215515, 18.0], [779.269409, 37.0], [911.297913, 25.0], [925.30249, 158.0], [926.295776, 29.0], [1057.341431, 45.0], [1058.270264, 25.0], [1058.352173, 29.0], [1059.318848, 15.0], [1071.345947, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-HYDROXY-3-METHYLBENZOIC ACID (delta mass: 27.9938 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:32_OS2_M_SAMPLE_Env_C8_Neg:scan:2335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349227", "EXTRACTSCAN": "27688", "SCANS": "27688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-1900000000-a20af0e147a99e38493d"}, "peaks": [[71.012398, 41.0], [73.525398, 17.0], [74.4981, 19.0], [78.917503, 25.0], [79.193703, 18.0], [80.601799, 17.0], [80.915298, 26.0], [81.734901, 22.0], [91.017403, 34.0], [92.025101, 77.0], [92.994202, 50.0], [95.012398, 105.0], [100.355003, 22.0], [108.020203, 513.0], [108.026398, 20.0], [119.012497, 34.0], [121.028, 48.0], [127.917198, 23.0], [134.558502, 20.0], [135.043793, 431.0], [135.080002, 205.0], [136.015305, 216.0], [144.870102, 29.0], [148.331406, 26.0], [151.038696, 141.0], [158.987305, 48.0], [178.814301, 89.0], [178.9953, 37.0], [179.033905, 999.0], [179.069504, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4a,9,10a-trihydroxy-1-methyl-5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl)acetic acid (delta mass: 322.1025 Da; putative annotation: N/A; putative formula: C22H15N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_RA4_01_2966:scan:215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349228", "EXTRACTSCAN": "27689", "SCANS": "27689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0190000000-7208086169d5db41e7f8"}, "peaks": [[85.099602, 28.0], [99.721199, 15.0], [119.014397, 19.0], [127.533401, 50.0], [135.039001, 25.0], [149.029999, 36.0], [161.021393, 52.0], [162.029694, 14.0], [177.020096, 25.0], [186.848602, 29.0], [187.039703, 53.0], [188.007004, 85.0], [188.048203, 23.0], [189.026093, 33.0], [189.063293, 22.0], [190.024704, 27.0], [191.038101, 29.0], [200.014893, 18.0], [200.042603, 22.0], [201.057297, 90.0], [205.010193, 142.0], [205.939804, 20.0], [206.020294, 999.0], [209.050293, 26.0], [216.040802, 31.0], [217.051498, 110.0], [219.065598, 418.0], [219.121597, 14.0], [229.050903, 941.0], [231.063797, 20.0], [240.041595, 36.0], [247.061295, 547.0], [255.066803, 36.0], [273.079987, 76.0], [278.040894, 20.0], [291.095703, 75.0], [321.100494, 64.0], [324.155487, 10.0], [335.07019, 139.0], [356.645294, 49.0], [426.196014, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385009-01!(1S,3R,4R,5R)-1,3-dihydroxy-4,5-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]cyclohexane-1-carboxylic acid (delta mass: 450.1472 Da; putative annotation: N/A; putative formula: C21H28N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E11_GE11_01_3050:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349229", "EXTRACTSCAN": "27690", "SCANS": "27690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y4-0903000000-96322b3d291a099d3f01"}, "peaks": [[134.036102, 299.0], [137.024002, 569.0], [145.022507, 25.0], [149.060196, 82.0], [155.033096, 60.0], [161.061005, 78.0], [173.045197, 999.0], [174.578598, 96.0], [175.039001, 219.0], [180.032898, 135.0], [191.056305, 62.0], [193.049194, 474.0], [201.021301, 45.0], [214.396805, 83.0], [229.148407, 94.0], [285.176697, 90.0], [349.089905, 593.0], [350.09491, 108.0], [367.100006, 515.0], [543.156982, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR101004 1-O-b-D-glucopyranosyl sinapate|1-O-Sinapoyl-beta-D-glucose|1-O-Sinapoyl beta-D-glucoside (delta mass: 35.9779 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:2_Col_0h:scan:2755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349230", "EXTRACTSCAN": "27691", "SCANS": "27691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3790000000-db21df4ea743796094d7"}, "peaks": [[50.818298, 32.0], [51.181702, 36.0], [51.297401, 32.0], [52.456799, 33.0], [54.806, 36.0], [56.1768, 32.0], [56.9841, 37.0], [59.012901, 131.0], [59.0769, 34.0], [60.417801, 34.0], [66.175697, 33.0], [70.498398, 37.0], [71.0131, 65.0], [73.439598, 35.0], [80.008904, 35.0], [91.017899, 38.0], [119.013, 160.0], [132.963593, 39.0], [133.122894, 35.0], [138.880707, 38.0], [147.008301, 44.0], [149.023605, 79.0], [152.917099, 42.0], [164.047302, 56.0], [167.812302, 39.0], [174.6297, 35.0], [175.003403, 203.0], [179.071198, 38.0], [180.912003, 52.0], [190.026505, 521.0], [202.373001, 40.0], [204.254105, 40.0], [205.0504, 999.0], [216.533096, 58.0], [216.539993, 124.0], [223.060806, 214.0], [223.790207, 42.0], [239.893402, 40.0], [247.061005, 39.0], [256.209686, 39.0], [284.627197, 37.0], [303.458801, 40.0], [335.376587, 39.0], [385.113403, 53.0], [390.026093, 43.0], [402.681885, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 150.068 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_79LM_BESC-904-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run264:scan:1574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349231", "EXTRACTSCAN": "27692", "SCANS": "27692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-6930000000-a83cc2aa0461a208da5f"}, "peaks": [[59.013699, 564.0], [61.304901, 49.0], [61.5812, 39.0], [61.708099, 34.0], [66.308296, 34.0], [71.013702, 259.0], [72.992897, 302.0], [73.029297, 43.0], [75.008598, 102.0], [78.104599, 39.0], [84.459801, 42.0], [85.029404, 68.0], [87.008598, 81.0], [89.0243, 389.0], [93.0345, 133.0], [101.024399, 112.0], [105.0196, 47.0], [107.070099, 35.0], [108.021698, 119.0], [109.029602, 112.0], [109.495399, 48.0], [113.024399, 109.0], [114.0075, 34.0], [117.019699, 36.0], [119.034897, 106.0], [119.668602, 36.0], [121.0252, 54.0], [121.029503, 633.0], [123.045097, 276.0], [133.268906, 36.0], [135.029907, 251.0], [135.044601, 46.0], [152.011597, 106.0], [153.019501, 78.0], [161.045502, 55.0], [167.035004, 396.0], [173.497696, 122.0], [179.056107, 103.0], [191.034607, 52.0], [202.078796, 999.0], [266.645599, 40.0], [283.156006, 68.0], [292.155609, 38.0], [293.379913, 41.0], [308.068787, 36.0], [329.088104, 50.0], [329.124298, 137.0], [329.161407, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 37.9744 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep1:scan:486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349232", "EXTRACTSCAN": "27693", "SCANS": "27693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-5903000000-c2a6a431f1cdb0e4501b"}, "peaks": [[52.1036, 38.0], [59.013802, 224.0], [71.014, 320.0], [78.959198, 37.0], [79.587502, 36.0], [85.029701, 87.0], [87.008904, 139.0], [89.024696, 374.0], [92.9282, 736.0], [94.925301, 562.0], [95.014, 75.0], [96.922401, 161.0], [97.0298, 48.0], [101.024597, 226.0], [102.957001, 133.0], [113.020203, 56.0], [113.024597, 999.0], [119.035103, 79.0], [128.892395, 112.0], [130.821304, 34.0], [130.889496, 103.0], [132.886505, 78.0], [138.920898, 49.0], [140.918304, 128.0], [142.915497, 94.0], [143.035202, 103.0], [144.869904, 549.0], [146.045898, 55.0], [146.866898, 381.0], [150.886795, 43.0], [150.947098, 42.0], [152.884094, 40.0], [154.881104, 41.0], [155.940598, 35.0], [161.045807, 594.0], [167.649002, 36.0], [179.056503, 475.0], [221.067001, 134.0], [252.815598, 37.0], [252.831497, 50.0], [260.872009, 47.0], [262.784088, 73.0], [310.90329, 46.0], [319.049805, 687.0], [321.056488, 61.0], [323.534607, 36.0], [341.1091, 64.0], [364.441803, 36.0], [378.993713, 66.0], [379.083191, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,3R,4R,5R)-2-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 4-hydroxy-2-methoxy-6-methylbenzoate (delta mass: 408.1328 Da; putative annotation: N/A; putative formula: C15H20N8O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_RE2_01_8488:scan:262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349233", "EXTRACTSCAN": "27694", "SCANS": "27694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0900000000-4369ebe75ed4c31f69bd"}, "peaks": [[107.050301, 18.0], [110.027, 16.0], [111.020302, 999.0], [122.036797, 148.0], [124.038399, 10.0], [137.061295, 348.0], [140.035095, 11.0], [151.039093, 10.0], [152.035995, 15.0], [181.050995, 516.0], [200.059601, 18.0], [225.053406, 19.0], [243.060806, 22.0], [407.109894, 81.0], [408.108612, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-((1-(2-Carbamoylanilino)-1-oxopropan-2-yl)amino)-3-oxopropanoic acid (delta mass: 586.1967 Da; putative annotation: N/A; putative formula: C41H30O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "878.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8295:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349234", "EXTRACTSCAN": "27695", "SCANS": "27695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001s-0390000000-5cdf8d054b2c68178c85"}, "peaks": [[117.045403, 98.0], [135.055099, 113.0], [145.036804, 10.0], [188.082397, 550.0], [206.091705, 74.0], [230.093002, 999.0], [231.093399, 32.0], [248.103699, 659.0], [249.106598, 42.0], [292.091095, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 546.3424 Da; putative annotation: N/A; putative formula: C29H46N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep2:scan:2800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349235", "EXTRACTSCAN": "27696", "SCANS": "27696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-5596100000-cdcd0c13810e1ce8ed6c"}, "peaks": [[59.013302, 179.0], [71.0112, 12.0], [71.013496, 127.0], [73.029099, 24.0], [83.013702, 22.0], [85.029404, 23.0], [87.008797, 45.0], [89.024498, 247.0], [97.029701, 35.0], [99.009003, 15.0], [101.024597, 231.0], [113.024696, 103.0], [116.928902, 21.0], [119.035202, 107.0], [125.024597, 89.0], [126.905197, 19.0], [131.035202, 15.0], [133.050797, 13.0], [143.035202, 51.0], [161.0457, 66.0], [179.056396, 63.0], [209.080399, 12.0], [221.0672, 18.0], [225.007904, 12.0], [235.082703, 128.0], [253.093002, 27.0], [263.077606, 18.0], [277.093292, 11.0], [281.248993, 999.0], [287.077789, 33.0], [305.088104, 40.0], [323.098999, 15.0], [394.956696, 12.0], [397.135712, 815.0], [415.146515, 269.0], [679.3927, 22.0], [725.338928, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 85.0958 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:741_1mgmL_neg:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349236", "EXTRACTSCAN": "27697", "SCANS": "27697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0490000000-f18d092a8af79232e596"}, "peaks": [[57.033401, 45.0], [58.367199, 38.0], [59.012901, 51.0], [63.7351, 43.0], [67.316597, 33.0], [102.958397, 37.0], [107.492699, 37.0], [116.0494, 134.0], [151.111694, 271.0], [167.142899, 52.0], [170.024506, 74.0], [171.027603, 178.0], [183.930496, 37.0], [193.122604, 290.0], [195.102997, 134.0], [211.076508, 62.0], [211.133698, 999.0], [219.052505, 179.0], [237.113297, 92.0], [240.089905, 57.0], [255.119598, 970.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to 1-Stearoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine from NIST14 (delta mass: 788.8918 Da; putative annotation: N/A; putative formula: C22H19N3O17S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1531.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DE3-1:scan:4069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349237", "EXTRACTSCAN": "27698", "SCANS": "27698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000200-c0a4dc52f43924e763d0"}, "peaks": [[253.216797, 18.0], [255.232803, 41.0], [281.248199, 999.0], [281.258301, 14.0], [282.252197, 306.0], [283.255188, 22.0], [283.264191, 107.0], [284.267487, 28.0], [303.433594, 16.0], [309.279205, 27.0], [417.240295, 17.0], [460.283691, 17.0], [478.293304, 27.0], [480.309814, 19.0], [685.528503, 25.0], [687.541809, 17.0], [699.496887, 11.0], [699.581421, 16.0], [700.500977, 16.0], [716.525085, 14.0], [742.5401, 78.0], [743.540771, 78.0], [744.554077, 80.0], [745.558472, 81.0], [770.571777, 13.0], [773.536987, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Orcinol .beta.-D-glucoside (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_D8:scan:148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349238", "EXTRACTSCAN": "27699", "SCANS": "27699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-a546b0c7bdd228aa9861"}, "peaks": [[59.013199, 76.0], [61.827301, 31.0], [63.526798, 27.0], [71.013397, 74.0], [73.0289, 35.0], [85.007599, 39.0], [85.029602, 62.0], [93.034401, 45.0], [97.273499, 29.0], [101.024399, 97.0], [106.1894, 35.0], [109.1213, 30.0], [113.0243, 55.0], [121.065697, 53.0], [142.360397, 32.0], [149.203293, 32.0], [165.055801, 999.0], [165.091797, 158.0], [167.260193, 34.0], [278.607513, 36.0], [327.144897, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 658.4276 Da; putative annotation: N/A; putative formula: C32H62N6O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "833.452000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349239", "EXTRACTSCAN": "27700", "SCANS": "27700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9520000000-2a06c9fae1b52295ac46"}, "peaks": [[59.012798, 350.0], [60.662701, 78.0], [68.994598, 262.0], [69.033203, 97.0], [71.012703, 259.0], [72.991898, 148.0], [73.028503, 739.0], [75.007599, 79.0], [76.831497, 61.0], [79.384003, 84.0], [84.3675, 67.0], [85.028397, 500.0], [87.0075, 89.0], [87.0439, 199.0], [95.012497, 120.0], [97.028503, 93.0], [99.007401, 186.0], [103.002899, 65.0], [109.064697, 96.0], [112.984901, 475.0], [113.023399, 999.0], [115.039001, 79.0], [116.927101, 204.0], [129.320404, 71.0], [151.039902, 70.0], [175.023407, 87.0], [194.758301, 73.0], [210.448502, 69.0], [257.212402, 771.0], [268.908997, 74.0], [283.060394, 67.0], [303.294708, 206.0], [305.326508, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 227.9384 Da; putative annotation: N/A; putative formula: C7H2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.963000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC150:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349240", "EXTRACTSCAN": "27701", "SCANS": "27701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9735700000-41e48c7d4af17e2340a9"}, "peaks": [[53.6562, 29.0], [59.012402, 213.0], [61.986801, 37.0], [71.012398, 209.0], [75.007301, 164.0], [85.027901, 361.0], [91.905098, 163.0], [95.012398, 88.0], [96.958504, 59.0], [99.007301, 214.0], [103.002197, 41.0], [113.023003, 821.0], [116.346901, 39.0], [117.017899, 42.0], [124.999901, 60.0], [129.018295, 51.0], [160.524796, 36.0], [175.024307, 186.0], [210.960098, 41.0], [217.598206, 42.0], [227.083206, 334.0], [243.001602, 56.0], [252.4189, 42.0], [300.003296, 45.0], [304.942505, 60.0], [306.973785, 66.0], [334.953003, 160.0], [338.726807, 46.0], [343.996094, 330.0], [344.996613, 44.0], [358.013306, 54.0], [366.979797, 66.0], [402.960297, 237.0], [403.0672, 59.0], [403.116791, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 130.0534 Da; putative annotation: N/A; putative formula: C8H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349241", "EXTRACTSCAN": "27702", "SCANS": "27702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vs-9401000000-23180780999eb2d2162e"}, "peaks": [[55.017899, 98.0], [57.0336, 87.0], [59.013, 355.0], [69.0336, 183.0], [71.012901, 287.0], [72.992203, 418.0], [73.028603, 397.0], [75.003502, 113.0], [75.007896, 999.0], [81.033401, 154.0], [83.012802, 244.0], [85.028702, 451.0], [87.007698, 309.0], [88.591003, 70.0], [89.023697, 123.0], [95.0494, 103.0], [97.028603, 146.0], [99.007698, 374.0], [99.044296, 380.0], [101.023102, 190.0], [109.028198, 95.0], [110.023697, 108.0], [111.007896, 109.0], [111.044296, 133.0], [113.023598, 393.0], [115.038696, 227.0], [117.069603, 83.0], [127.038696, 112.0], [129.054794, 121.0], [131.033707, 133.0], [139.038803, 305.0], [139.050201, 86.0], [157.993301, 82.0], [163.075195, 124.0], [173.095901, 95.0], [175.059799, 111.0], [177.075699, 125.0], [189.039398, 113.0], [199.112106, 115.0], [225.633499, 139.0], [249.096497, 132.0], [261.112305, 83.0], [305.106812, 78.0], [323.118408, 223.0], [349.100006, 91.0], [367.108704, 745.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acetylsalicylic acid (delta mass: 113.995 Da; putative annotation: N/A; putative formula: C4H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:8614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349242", "EXTRACTSCAN": "27703", "SCANS": "27703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0290000000-bc4baa291e0b449a8fb1"}, "peaks": [[55.2015, 22.0], [56.027199, 22.0], [57.242401, 23.0], [57.8111, 26.0], [58.0555, 25.0], [60.673, 24.0], [70.274902, 24.0], [89.804199, 25.0], [91.913803, 68.0], [95.050102, 34.0], [102.032097, 27.0], [102.074501, 25.0], [102.525299, 26.0], [108.705902, 31.0], [116.599899, 30.0], [125.7174, 27.0], [145.029297, 35.0], [161.0242, 94.0], [162.031799, 35.0], [163.039993, 86.0], [173.023895, 48.0], [177.018494, 34.0], [177.434204, 27.0], [179.034897, 61.0], [189.019302, 242.0], [190.027405, 194.0], [203.035095, 185.0], [207.029602, 100.0], [208.146896, 26.0], [208.322296, 27.0], [217.014404, 76.0], [221.045593, 144.0], [222.048798, 30.0], [226.811096, 30.0], [231.029495, 185.0], [232.033096, 54.0], [234.0168, 66.0], [248.028, 69.0], [249.030701, 28.0], [249.040298, 846.0], [250.043793, 140.0], [275.019196, 67.0], [293.030212, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 512.3852 Da; putative annotation: N/A; putative formula: C37H52O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.441000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:2773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349243", "EXTRACTSCAN": "27704", "SCANS": "27704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-5941001000-4119a340e148b779e6d0"}, "peaks": [[54.186298, 59.0], [59.012299, 634.0], [71.012299, 464.0], [77.053902, 64.0], [78.957397, 97.0], [89.022903, 640.0], [90.709396, 73.0], [101.022903, 388.0], [101.583603, 80.0], [112.9841, 999.0], [113.022797, 205.0], [115.919296, 121.0], [116.927101, 341.0], [119.0336, 294.0], [124.893501, 66.0], [125.095703, 496.0], [140.009995, 92.0], [142.9431, 95.0], [179.054398, 91.0], [180.972702, 149.0], [194.833496, 79.0], [209.078598, 864.0], [243.123306, 125.0], [248.961304, 164.0], [255.2332, 262.0], [283.265015, 309.0], [292.600189, 75.0], [337.348297, 102.0], [338.352814, 93.0], [351.252686, 206.0], [375.811707, 75.0], [384.355591, 118.0], [438.393494, 156.0], [439.400787, 98.0], [521.346313, 116.0], [592.73822, 93.0], [691.437378, 494.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 190.1723 Da; putative annotation: N/A; putative formula: C14H22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349244", "EXTRACTSCAN": "27705", "SCANS": "27705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0541-9524000000-5f143fef95abdcb47c2b"}, "peaks": [[52.759499, 43.0], [55.017601, 67.0], [57.0331, 69.0], [59.012501, 460.0], [71.012497, 263.0], [71.049004, 52.0], [72.991699, 230.0], [73.028, 170.0], [75.007202, 157.0], [79.956001, 78.0], [80.964302, 40.0], [85.028, 389.0], [89.022797, 118.0], [96.958702, 999.0], [99.0075, 110.0], [101.022797, 74.0], [103.002098, 91.0], [112.015198, 160.0], [113.023102, 353.0], [135.0439, 128.0], [137.095901, 471.0], [138.534393, 45.0], [144.0056, 56.0], [152.082306, 59.0], [168.015396, 77.0], [181.086105, 112.0], [193.0345, 55.0], [196.009598, 135.0], [205.072296, 53.0], [207.066406, 420.0], [207.102097, 125.0], [222.096405, 49.0], [265.140808, 74.0], [291.11969, 87.0], [294.11911, 67.0], [319.115601, 118.0], [337.124786, 96.0], [383.105194, 64.0], [383.15271, 303.0], [383.206909, 919.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 406.1109 Da; putative annotation: N/A; putative formula: C16H22O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349245", "EXTRACTSCAN": "27706", "SCANS": "27706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4s-9501000000-323f3ad854d4ebf6aa60"}, "peaks": [[53.283401, 34.0], [56.3139, 39.0], [57.0331, 70.0], [57.1833, 35.0], [59.012501, 999.0], [69.033501, 38.0], [71.012497, 115.0], [72.991699, 54.0], [73.028099, 64.0], [81.033096, 61.0], [83.193001, 37.0], [85.028099, 315.0], [87.007202, 49.0], [90.022499, 42.0], [93.032997, 44.0], [95.012497, 198.0], [99.007103, 39.0], [99.0438, 47.0], [101.023201, 45.0], [109.027802, 97.0], [113.022697, 45.0], [127.038498, 209.0], [130.7435, 37.0], [137.023193, 49.0], [139.001999, 206.0], [145.048996, 87.0], [148.457596, 36.0], [155.033493, 91.0], [199.0242, 379.0], [253.228394, 47.0], [316.174896, 38.0], [343.6474, 41.0], [345.081512, 135.0], [387.092804, 93.0], [405.102112, 71.0], [465.121613, 98.0], [551.165527, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 620.3698 Da; putative annotation: N/A; putative formula: C35H44N10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.415000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349246", "EXTRACTSCAN": "27707", "SCANS": "27707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8710000900-47eb16ca6cabcae247eb"}, "peaks": [[59.012402, 170.0], [71.012604, 250.0], [89.023102, 480.0], [101.0233, 47.0], [101.059601, 268.0], [112.984299, 47.0], [113.023201, 52.0], [121.747101, 43.0], [131.033905, 123.0], [149.044403, 173.0], [178.661804, 32.0], [253.216904, 128.0], [289.391205, 38.0], [769.414917, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380361-01![(2R,3S,4S,5R,6R)-6-[1,7-bis(4-hydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (delta mass: 1245.4655 Da; putative annotation: N/A; putative formula: C94H59N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1866.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_GG11_01_3062:scan:327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349247", "EXTRACTSCAN": "27708", "SCANS": "27708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0492001000-922410aa63c5e677a9e3"}, "peaks": [[71.010803, 28.0], [119.043602, 25.0], [119.0616, 47.0], [121.028702, 52.0], [128.571106, 17.0], [130.400406, 19.0], [132.498398, 19.0], [145.028397, 289.0], [160.244797, 13.0], [161.052902, 15.0], [161.072906, 19.0], [162.061203, 24.0], [163.040207, 377.0], [164.043106, 54.0], [177.051498, 101.0], [179.046295, 11.0], [188.050003, 20.0], [189.090607, 77.0], [193.040405, 12.0], [195.055496, 21.0], [204.896805, 30.0], [205.051102, 553.0], [206.052795, 18.0], [207.098495, 31.0], [227.072006, 15.0], [229.053604, 15.0], [234.241699, 16.0], [235.0616, 388.0], [235.586807, 11.0], [258.044708, 25.0], [265.071899, 999.0], [266.078308, 123.0], [267.072205, 26.0], [289.073395, 35.0], [295.128113, 41.0], [296.131592, 35.0], [297.146698, 26.0], [299.307404, 14.0], [323.094391, 25.0], [325.092102, 694.0], [326.097107, 63.0], [331.168915, 14.0], [491.152893, 18.0], [568.275574, 15.0], [609.272583, 18.0], [619.215393, 23.0], [621.22522, 181.0], [622.238525, 167.0], [669.248291, 25.0], [999.362427, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 220.0001 Da; putative annotation: N/A; putative formula: C4H5N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349248", "EXTRACTSCAN": "27709", "SCANS": "27709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9313000000-4864131e454b79c64c6d"}, "peaks": [[59.012798, 203.0], [71.012901, 101.0], [73.028397, 58.0], [75.007797, 388.0], [85.028297, 38.0], [87.007698, 128.0], [89.017097, 35.0], [89.023399, 999.0], [89.028397, 19.0], [89.0298, 33.0], [96.958801, 28.0], [96.968697, 121.0], [97.003304, 78.0], [97.028397, 77.0], [99.007797, 50.0], [101.023598, 121.0], [111.007896, 28.0], [113.023697, 101.0], [115.039101, 28.0], [117.018402, 26.0], [119.033897, 51.0], [127.039101, 22.0], [129.018402, 107.0], [131.033997, 48.0], [141.018295, 84.0], [143.034103, 31.0], [149.044296, 32.0], [159.029007, 79.0], [161.0448, 78.0], [174.075699, 48.0], [177.039993, 67.0], [191.056396, 24.0], [211.047501, 28.0], [220.951004, 37.0], [220.971695, 36.0], [221.065903, 133.0], [291.071503, 41.0], [301.079193, 21.0], [309.083008, 98.0], [339.092804, 75.0], [363.098114, 22.0], [399.114014, 654.0], [399.177612, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 11.9999 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_09_Algae_mi134_sda_smpl3:scan:285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349249", "EXTRACTSCAN": "27710", "SCANS": "27710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000000-75277d3687eecc652cd6"}, "peaks": [[40.930901, 35.0], [41.002998, 94.0], [41.896599, 26.0], [43.0187, 93.0], [44.998001, 73.0], [48.2355, 31.0], [57.034401, 775.0], [59.013599, 999.0], [61.206699, 27.0], [61.509602, 35.0], [64.998802, 29.0], [65.625801, 29.0], [69.0345, 31.0], [71.013603, 122.0], [71.050102, 41.0], [71.101196, 28.0], [72.314598, 27.0], [72.992897, 61.0], [73.029297, 241.0], [85.065697, 71.0], [87.008499, 54.0], [87.044701, 36.0], [89.0242, 154.0], [91.039803, 321.0], [95.278198, 34.0], [99.008499, 36.0], [101.024101, 208.0], [101.060699, 110.0], [113.0606, 267.0], [115.039803, 219.0], [117.019203, 192.0], [118.966003, 82.0], [120.267502, 29.0], [129.055603, 46.0], [131.071503, 71.0], [131.441299, 30.0], [137.123093, 32.0], [145.050598, 50.0], [146.9608, 83.0], [157.050598, 152.0], [172.501297, 31.0], [173.475296, 98.0], [175.061203, 512.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxybenzaldehyde (delta mass: 87.9311 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:25708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349250", "EXTRACTSCAN": "27711", "SCANS": "27711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-1900000000-61d8267094efb5f83542"}, "peaks": [[61.987, 107.0], [78.917603, 15.0], [79.9561, 18.0], [80.915604, 36.0], [89.023003, 16.0], [92.049301, 213.0], [92.926697, 35.0], [94.923698, 15.0], [96.958801, 20.0], [112.9217, 19.0], [117.044601, 999.0], [118.047798, 13.0], [118.964302, 21.0], [121.028397, 126.0], [122.031601, 11.0], [123.007401, 17.0], [134.959503, 88.0], [135.960098, 18.0], [136.974701, 14.0], [140.917007, 13.0], [148.975403, 10.0], [152.970093, 144.0], [153.970901, 22.0], [154.9673, 14.0], [160.931595, 13.0], [162.955307, 65.0], [163.954803, 10.0], [178.942307, 17.0], [180.940094, 26.0], [180.9655, 701.0], [181.966003, 156.0], [182.963394, 57.0], [194.981705, 38.0], [196.9189, 15.0], [207.011795, 20.0], [207.138702, 22.0], [208.961304, 56.0], [209.045197, 21.0], [209.154602, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 178.0628 Da; putative annotation: N/A; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349251", "EXTRACTSCAN": "27712", "SCANS": "27712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5970000000-6cadc6aaa125ba334ab0"}, "peaks": [[58.005299, 150.0], [59.013, 46.0], [71.0131, 78.0], [72.992302, 41.0], [73.028999, 195.0], [73.153603, 36.0], [80.004204, 38.0], [83.013, 46.0], [85.029198, 89.0], [86.600601, 35.0], [87.008301, 60.0], [87.892899, 41.0], [88.987701, 41.0], [91.892899, 45.0], [93.034599, 40.0], [94.343399, 35.0], [100.238701, 38.0], [109.029701, 113.0], [111.009201, 55.0], [113.139297, 35.0], [115.723198, 36.0], [121.029701, 79.0], [123.046204, 43.0], [125.024803, 62.0], [127.039902, 215.0], [134.037506, 119.0], [135.0457, 49.0], [136.054596, 39.0], [149.060699, 86.0], [151.040298, 73.0], [158.035904, 34.0], [163.0401, 52.0], [164.047806, 115.0], [175.0242, 100.0], [175.039795, 73.0], [188.047195, 37.0], [191.071396, 108.0], [195.066498, 123.0], [209.082306, 59.0], [221.081802, 98.0], [223.061005, 186.0], [224.784103, 39.0], [253.071899, 999.0], [297.502808, 40.0], [305.05249, 73.0], [343.066589, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 98.1344 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_MOCK_0HRS_B_LIPID_015_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349252", "EXTRACTSCAN": "27713", "SCANS": "27713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vl-0190000000-bd97f8475b8b45b63c7c"}, "peaks": [[113.248299, 68.0], [126.188499, 57.0], [130.144501, 40.0], [140.904694, 53.0], [153.120102, 101.0], [161.026001, 71.0], [165.153595, 171.0], [167.990707, 43.0], [175.041107, 50.0], [178.082108, 63.0], [179.263901, 134.0], [189.057693, 47.0], [196.113205, 80.0], [197.095306, 172.0], [198.0047, 65.0], [199.368698, 129.0], [200.1129, 56.0], [205.157394, 40.0], [209.1185, 44.0], [210.051193, 72.0], [211.180496, 261.0], [213.037292, 155.0], [221.515396, 91.0], [223.120895, 150.0], [226.206497, 189.0], [229.073303, 741.0], [230.180496, 94.0], [237.166702, 71.0], [241.077393, 121.0], [243.201599, 310.0], [244.104294, 71.0], [248.281601, 68.0], [249.257599, 157.0], [251.112305, 263.0], [252.341599, 173.0], [253.186096, 179.0], [255.175797, 65.0], [264.957611, 123.0], [266.112091, 68.0], [267.184113, 999.0], [268.161285, 675.0], [269.098907, 109.0], [269.987091, 79.0], [275.087402, 103.0], [278.113403, 149.0], [283.173096, 99.0], [284.196014, 44.0], [293.150085, 686.0], [294.301514, 130.0], [311.175812, 690.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 312.095 Da; putative annotation: N/A; putative formula: C15H21O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_GA4_01_3019:scan:272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349253", "EXTRACTSCAN": "27714", "SCANS": "27714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0521009000-5632a09181a7c27d5ff7"}, "peaks": [[131.033707, 373.0], [149.046906, 55.0], [191.056503, 140.0], [193.060699, 90.0], [201.035599, 79.0], [233.084702, 79.0], [275.069214, 110.0], [295.260712, 85.0], [311.091309, 63.0], [315.158112, 144.0], [477.213806, 43.0], [609.256409, 999.0], [609.326721, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 428.1532 Da; putative annotation: N/A; putative formula: C22H20N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:1487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349254", "EXTRACTSCAN": "27715", "SCANS": "27715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-6921114000-9009550135105b5e59a0"}, "peaks": [[59.012699, 83.0], [71.012802, 481.0], [73.028503, 111.0], [75.907097, 54.0], [85.028397, 290.0], [87.007698, 77.0], [92.6483, 71.0], [95.012703, 91.0], [95.496002, 58.0], [101.023399, 107.0], [113.023399, 803.0], [119.8787, 70.0], [126.588997, 64.0], [131.033997, 190.0], [134.2995, 62.0], [142.308197, 58.0], [157.013, 65.0], [173.044601, 395.0], [234.929794, 62.0], [245.066803, 119.0], [263.077301, 166.0], [274.579712, 70.0], [309.623993, 64.0], [317.088287, 74.0], [377.109711, 75.0], [467.112915, 68.0], [471.132294, 79.0], [472.285492, 75.0], [543.155518, 222.0], [603.176819, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 502.3651 Da; putative annotation: N/A; putative formula: C25H51N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349255", "EXTRACTSCAN": "27716", "SCANS": "27716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9400004000-49c8080c582462c6f03b"}, "peaks": [[59.012299, 380.0], [62.870602, 45.0], [71.012199, 357.0], [73.027901, 870.0], [82.301003, 50.0], [83.872498, 44.0], [89.022797, 309.0], [91.865501, 137.0], [101.022903, 470.0], [111.459503, 57.0], [113.022903, 217.0], [119.033501, 131.0], [175.386902, 64.0], [192.418396, 53.0], [226.979797, 65.0], [270.051086, 64.0], [344.596405, 62.0], [501.360199, 64.0], [522.77948, 78.0], [637.39917, 127.0], [681.421814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 592.5036 Da; putative annotation: N/A; putative formula: C33H64N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:3261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349256", "EXTRACTSCAN": "27717", "SCANS": "27717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9570000000-77dc7112ddb5efff24f5"}, "peaks": [[52.494499, 65.0], [58.6432, 70.0], [59.012199, 267.0], [67.587196, 77.0], [71.012199, 230.0], [71.621498, 76.0], [72.234802, 83.0], [79.190598, 85.0], [81.0149, 84.0], [82.214897, 75.0], [89.022797, 291.0], [101.022903, 286.0], [107.555603, 84.0], [113.022903, 252.0], [119.032997, 87.0], [161.044098, 188.0], [226.824905, 103.0], [241.216797, 999.0], [346.783295, 100.0], [675.946228, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Divaric acid (delta mass: 30.0097 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E35_NEG:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349257", "EXTRACTSCAN": "27718", "SCANS": "27718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-3930000000-17daba7bbee6c28eeb86"}, "peaks": [[57.033199, 81.0], [70.275497, 46.0], [70.2789, 37.0], [71.012497, 125.0], [73.027901, 34.0], [75.007401, 216.0], [79.956001, 84.0], [80.025299, 65.0], [81.033203, 40.0], [83.048897, 35.0], [93.033203, 58.0], [95.012604, 27.0], [95.048798, 132.0], [96.7789, 37.0], [96.958801, 287.0], [97.028198, 28.0], [107.048698, 82.0], [109.028099, 29.0], [109.064102, 64.0], [116.048798, 76.0], [117.052498, 203.0], [119.048798, 32.0], [121.027603, 32.0], [122.035797, 28.0], [123.080002, 43.0], [135.079895, 103.0], [137.022797, 82.0], [137.059296, 33.0], [137.095795, 440.0], [138.0672, 55.0], [145.047806, 128.0], [152.082703, 142.0], [153.090698, 137.0], [163.075104, 387.0], [163.111694, 125.0], [165.018097, 146.0], [180.041, 44.0], [181.0858, 999.0], [181.101898, 38.0], [181.121902, 55.0], [183.066803, 25.0], [195.029007, 41.0], [195.064697, 97.0], [197.009399, 66.0], [207.101395, 52.0], [210.052307, 71.0], [225.0047, 275.0], [225.039398, 27.0], [225.076797, 461.0], [225.112, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 65.0205 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349258", "EXTRACTSCAN": "27719", "SCANS": "27719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5910000000-e7ec0974e8379ebb556b"}, "peaks": [[56.0149, 85.0], [59.014198, 999.0], [60.0238, 117.0], [80.9179, 407.0], [82.031998, 171.0], [96.010399, 295.0], [98.024902, 93.0], [111.018898, 119.0], [125.038597, 527.0], [126.037804, 254.0], [136.042694, 198.0], [137.0383, 309.0], [138.057007, 44.0], [140.018997, 134.0], [142.064407, 67.0], [142.073593, 135.0], [150.055206, 92.0], [153.066406, 560.0], [154.069504, 877.0], [183.065002, 153.0], [185.035004, 154.0], [200.074097, 267.0], [244.077194, 265.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 146.0736 Da; putative annotation: N/A; putative formula: C3H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S11_neg_2:scan:912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349259", "EXTRACTSCAN": "27720", "SCANS": "27720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6916000000-5e115d4b75f3e3bb43dc"}, "peaks": [[57.033798, 130.0], [59.012901, 541.0], [61.028599, 162.0], [72.992104, 378.0], [73.028702, 80.0], [75.007896, 146.0], [79.956497, 71.0], [85.028397, 176.0], [87.007896, 163.0], [97.028603, 84.0], [97.064697, 64.0], [99.044197, 78.0], [101.023598, 521.0], [105.054703, 60.0], [107.049202, 77.0], [111.044403, 139.0], [113.023697, 71.0], [121.065201, 68.0], [123.044601, 121.0], [125.023499, 82.0], [125.059998, 89.0], [127.038597, 59.0], [135.044601, 64.0], [135.080597, 76.0], [137.060104, 123.0], [139.075195, 74.0], [147.080704, 57.0], [151.075897, 99.0], [161.096802, 74.0], [163.076096, 93.0], [165.090698, 67.0], [167.071304, 61.0], [173.060898, 65.0], [173.095993, 61.0], [175.075897, 89.0], [177.092102, 82.0], [179.071304, 99.0], [191.072006, 66.0], [191.108093, 82.0], [193.086502, 73.0], [215.108398, 66.0], [233.119598, 148.0], [259.109406, 170.0], [277.108704, 83.0], [295.120087, 79.0], [321.097595, 57.0], [321.137299, 64.0], [339.0672, 209.0], [339.110504, 508.0], [339.165985, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 4,6-dihydroxy-2,3-dimethylbenzoate (delta mass: 160.0372 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:7647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349260", "EXTRACTSCAN": "27721", "SCANS": "27721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0910000000-4a0c31311ffb48aa7e16"}, "peaks": [[57.033798, 19.0], [59.013199, 61.0], [71.013298, 48.0], [85.029198, 40.0], [87.0084, 32.0], [89.024002, 40.0], [99.008598, 20.0], [101.0242, 16.0], [111.008698, 24.0], [113.0243, 17.0], [117.034401, 29.0], [119.050102, 443.0], [120.053497, 48.0], [125.024498, 12.0], [129.019196, 118.0], [134.037292, 79.0], [141.019302, 28.0], [142.0224, 11.0], [145.029404, 999.0], [146.0327, 98.0], [149.060806, 50.0], [159.029694, 70.0], [160.016495, 22.0], [161.060699, 53.0], [163.039902, 829.0], [164.043198, 106.0], [173.060196, 13.0], [175.039795, 109.0], [176.048904, 33.0], [177.040207, 36.0], [178.026901, 12.0], [191.056305, 14.0], [191.071198, 93.0], [192.0746, 16.0], [193.050507, 246.0], [193.059692, 15.0], [194.053696, 28.0], [203.070999, 20.0], [205.050705, 40.0], [207.065994, 24.0], [217.050293, 21.0], [220.0616, 21.0], [231.066605, 11.0], [235.061096, 136.0], [236.064804, 13.0], [265.071106, 69.0], [295.082489, 74.0], [296.085114, 13.0], [323.077301, 80.0], [324.08139, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 1008.2987 Da; putative annotation: N/A; putative formula: C66H48N4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1349.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_E_NEG:scan:280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349261", "EXTRACTSCAN": "27722", "SCANS": "27722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059t-4923020210-38b4147e4ee6a146664b"}, "peaks": [[68.699097, 95.0], [69.968201, 88.0], [71.014198, 256.0], [89.024902, 326.0], [96.9608, 366.0], [101.025002, 407.0], [101.472198, 95.0], [113.025002, 326.0], [119.0355, 187.0], [120.436302, 117.0], [120.840103, 108.0], [125.025398, 161.0], [131.035797, 133.0], [131.881805, 88.0], [143.035995, 189.0], [161.046402, 295.0], [179.057205, 466.0], [221.067795, 588.0], [263.078705, 188.0], [341.109314, 137.0], [383.120087, 999.0], [542.17157, 102.0], [545.175171, 635.0], [614.619873, 105.0], [689.215576, 175.0], [707.232483, 532.0], [780.688782, 106.0], [869.278503, 430.0], [1031.321167, 227.0], [1141.073853, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (9H-Purin-6-ylamino)acetic acid (delta mass: 135.0099 Da; putative annotation: N/A; putative formula: C4H2N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1390:FRAG_NEG:scan:4298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349262", "EXTRACTSCAN": "27723", "SCANS": "27723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-cc76379c3b1635d64604"}, "peaks": [[66.009003, 21.0], [66.009499, 25.0], [66.010002, 20.0], [84.172699, 17.0], [84.173401, 16.0], [106.026199, 44.0], [106.027199, 80.0], [106.028198, 107.0], [106.029297, 83.0], [106.030296, 47.0], [117.020401, 20.0], [117.021599, 20.0], [132.027603, 72.0], [132.029007, 190.0], [132.030502, 316.0], [132.031906, 365.0], [132.033295, 258.0], [132.034805, 139.0], [132.036194, 42.0], [133.033295, 29.0], [133.034805, 113.0], [133.036194, 378.0], [133.037704, 702.0], [133.0392, 999.0], [133.040604, 871.0], [133.042099, 531.0], [133.043503, 219.0], [133.044998, 61.0], [133.046402, 21.0], [134.047607, 19.0], [134.048996, 17.0], [148.040405, 41.0], [148.042099, 71.0], [148.043793, 95.0], [148.045502, 75.0], [148.047195, 42.0], [156.0242, 32.0], [156.026093, 83.0], [156.027893, 138.0], [156.0298, 154.0], [156.031601, 106.0], [156.033493, 55.0], [156.035294, 17.0], [174.0354, 54.0], [174.037598, 95.0], [174.039795, 118.0], [174.041901, 87.0], [174.044098, 47.0], [218.030304, 19.0], [265.655487, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 974.324 Da; putative annotation: N/A; putative formula: C49H55N2O17P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1315.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349263", "EXTRACTSCAN": "27724", "SCANS": "27724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-ae8e04770afbabd7f5e5"}, "peaks": [[95.012802, 96.0], [96.016197, 17.0], [96.959297, 12.0], [101.023499, 43.0], [113.023399, 999.0], [114.026802, 151.0], [115.028198, 31.0], [119.033897, 36.0], [125.023598, 13.0], [131.034393, 22.0], [143.034393, 74.0], [144.037506, 12.0], [161.0448, 596.0], [162.048203, 106.0], [163.049103, 32.0], [167.655502, 10.0], [179.055603, 200.0], [180.058701, 43.0], [181.060104, 20.0], [208.843399, 11.0], [249.334198, 11.0], [303.147797, 24.0], [335.925201, 10.0], [341.110107, 118.0], [342.112305, 38.0], [343.113586, 28.0], [476.348511, 12.0], [503.16449, 42.0], [504.164795, 25.0], [665.211975, 16.0], [666.221375, 15.0], [1279.741455, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 426.2252 Da; putative annotation: N/A; putative formula: C22H34O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:11350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349264", "EXTRACTSCAN": "27725", "SCANS": "27725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9611000000-18608989647a5ea497a8"}, "peaks": [[53.512699, 26.0], [55.535, 37.0], [59.0131, 999.0], [60.7934, 30.0], [63.125599, 29.0], [66.167198, 32.0], [67.554199, 28.0], [67.990402, 31.0], [71.013199, 178.0], [73.0289, 62.0], [76.750603, 36.0], [80.191498, 42.0], [82.224899, 34.0], [83.049698, 126.0], [85.029099, 95.0], [89.024002, 182.0], [91.913101, 124.0], [101.024002, 252.0], [101.060501, 125.0], [105.959396, 33.0], [111.0448, 55.0], [112.985497, 108.0], [113.024399, 138.0], [115.076401, 147.0], [116.079498, 34.0], [119.034798, 38.0], [125.594002, 34.0], [137.0242, 37.0], [139.039993, 37.0], [144.961502, 32.0], [161.045502, 70.0], [173.045593, 74.0], [189.091904, 306.0], [225.149597, 45.0], [250.861893, 33.0], [295.134094, 181.0], [296.136902, 59.0], [309.37561, 42.0], [359.354614, 35.0], [360.529388, 47.0], [370.406494, 36.0], [389.535187, 36.0], [396.506592, 41.0], [429.213196, 46.0], [460.139313, 43.0], [474.438812, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 174.1007 Da; putative annotation: N/A; putative formula: C7H14N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:48:scan:2532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349265", "EXTRACTSCAN": "27726", "SCANS": "27726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-2900000000-6845b39e57e4269800ca"}, "peaks": [[70.092499, 14.0], [81.035103, 34.0], [82.030296, 274.0], [82.954697, 75.0], [84.045998, 14.0], [84.951698, 117.0], [85.029999, 33.0], [92.051498, 36.0], [94.0308, 82.0], [107.039101, 18.0], [108.039101, 28.0], [108.0466, 868.0], [110.026299, 18.0], [110.062302, 21.0], [112.041603, 244.0], [124.041199, 63.0], [130.087708, 375.0], [136.040405, 999.0], [173.091507, 65.0], [173.290298, 16.0], [179.690399, 15.0], [198.038895, 123.0], [313.693298, 17.0], [336.496613, 16.0], [348.341003, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 106.0521 Da; putative annotation: N/A; putative formula: H7N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_AAM_S1_W1:scan:895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349266", "EXTRACTSCAN": "27727", "SCANS": "27727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap3-3950000000-b4954747f8e83501e469"}, "peaks": [[61.990898, 188.0], [80.966499, 45.0], [83.049599, 69.0], [85.031303, 69.0], [87.009903, 70.0], [89.022797, 213.0], [91.055099, 191.0], [93.046204, 218.0], [95.0242, 73.0], [108.032997, 52.0], [121.028801, 28.0], [122.049004, 236.0], [123.058502, 139.0], [135.056595, 510.0], [137.046707, 88.0], [137.072098, 59.0], [139.039993, 44.0], [139.088501, 207.0], [162.0522, 64.0], [165.068207, 999.0], [165.102798, 64.0], [177.074707, 167.0], [193.107101, 209.0], [195.053802, 105.0], [255.054199, 160.0], [255.063202, 160.0], [255.084702, 80.0], [255.100601, 320.0], [255.231598, 821.0], [255.246597, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 282.0036 Da; putative annotation: N/A; putative formula: C13H6N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094682:HZ-NEG:scan:2613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349267", "EXTRACTSCAN": "27728", "SCANS": "27728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9401000000-0e569c3e446b44eed1d4"}, "peaks": [[59.012501, 218.0], [61.987, 104.0], [71.012604, 176.0], [73.7173, 26.0], [80.086899, 24.0], [80.507103, 24.0], [81.070999, 24.0], [88.986298, 30.0], [89.023102, 273.0], [92.926804, 36.0], [94.923599, 35.0], [94.980003, 25.0], [96.958801, 999.0], [98.530197, 30.0], [98.954803, 34.0], [101.023201, 42.0], [103.456902, 28.0], [108.936203, 60.0], [113.023201, 89.0], [118.049599, 36.0], [118.9412, 157.0], [119.0336, 53.0], [125.0233, 30.0], [142.965302, 31.0], [143.034698, 30.0], [154.946701, 92.0], [160.990204, 40.0], [178.948593, 68.0], [178.962906, 103.0], [179.054703, 62.0], [190.961502, 26.0], [238.901398, 30.0], [256.909485, 92.0], [288.882812, 100.0], [324.89679, 37.0], [341.110687, 174.0], [364.831696, 53.0], [376.518402, 33.0], [392.825287, 51.0], [449.009094, 30.0], [461.048889, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309390 MBOA (delta mass: 209.0604 Da; putative annotation: N/A; putative formula: C10H12NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:4238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349268", "EXTRACTSCAN": "27729", "SCANS": "27729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-ce22da2638e8828c63aa"}, "peaks": [[59.015701, 35.0], [96.962799, 59.0], [121.016899, 25.0], [122.0215, 66.0], [123.035797, 50.0], [124.013496, 75.0], [139.037003, 18.0], [149.0103, 999.0], [150.013596, 495.0], [164.033401, 67.0], [165.040604, 115.0], [167.032196, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 205.0394 Da; putative annotation: N/A; putative formula: C11H3N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-3-E138_IR002__209:scan:2787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349269", "EXTRACTSCAN": "27730", "SCANS": "27730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-c01e2f563deda75b67e6"}, "peaks": [[51.175098, 87.0], [54.732899, 104.0], [59.0121, 999.0], [63.0131, 93.0], [66.5439, 110.0], [66.642601, 110.0], [71.0121, 274.0], [74.046402, 107.0], [76.6791, 110.0], [85.027603, 146.0], [89.023201, 163.0], [92.308197, 124.0], [92.392601, 108.0], [92.398697, 114.0], [101.022797, 179.0], [191.055298, 151.0], [203.911697, 122.0], [204.044998, 115.0], [331.775391, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-3-methoxyphenyl .beta.-D-glucopyranoside (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349270", "EXTRACTSCAN": "27731", "SCANS": "27731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-8247dc195f2990a735a9"}, "peaks": [[59.013199, 152.0], [63.3853, 12.0], [67.477097, 11.0], [67.572197, 12.0], [71.013298, 45.0], [83.013298, 31.0], [85.029099, 13.0], [95.013702, 39.0], [96.959999, 22.0], [99.008698, 28.0], [99.154999, 13.0], [101.024399, 23.0], [107.789803, 12.0], [110.001099, 13.0], [111.008499, 68.0], [113.024399, 21.0], [118.941597, 16.0], [121.029404, 56.0], [123.008797, 505.0], [124.016602, 252.0], [125.0243, 16.0], [137.024796, 12.0], [137.995804, 13.0], [138.032303, 763.0], [139.003799, 46.0], [139.0401, 999.0], [149.023605, 16.0], [151.0392, 24.0], [151.369904, 12.0], [161.045303, 58.0], [166.026596, 14.0], [181.050705, 87.0], [190.681, 13.0], [193.050995, 29.0], [203.056198, 31.0], [223.060806, 27.0], [228.493698, 11.0], [251.057999, 11.0], [283.081787, 52.0], [299.022614, 21.0], [304.876404, 12.0], [343.01059, 126.0], [343.103394, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 268.0937 Da; putative annotation: N/A; putative formula: C7H17N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098424_n:scan:841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349271", "EXTRACTSCAN": "27732", "SCANS": "27732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9601000000-cfa16abdfd87c873df70"}, "peaks": [[59.012402, 440.0], [62.617001, 71.0], [71.012398, 454.0], [78.957497, 131.0], [89.023003, 734.0], [96.041298, 75.0], [96.9683, 999.0], [99.007301, 102.0], [101.022797, 175.0], [113.023102, 184.0], [119.033798, 77.0], [125.022797, 391.0], [131.033798, 239.0], [133.049805, 74.0], [141.054901, 130.0], [149.044403, 501.0], [157.348495, 75.0], [165.055801, 87.0], [167.070999, 107.0], [168.041306, 89.0], [183.066101, 96.0], [269.016205, 83.0], [307.457092, 87.0], [323.099609, 111.0], [333.415009, 85.0], [348.750488, 81.0], [373.152191, 84.0], [425.131714, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Theophyline (delta mass: 97.8984 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.956000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP2011_3:scan:1365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349272", "EXTRACTSCAN": "27733", "SCANS": "27733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9200000000-6c98acb0114c4f2523e3"}, "peaks": [[55.0299, 102.0], [56.807999, 74.0], [58.585999, 70.0], [59.397099, 75.0], [59.4007, 84.0], [60.1647, 88.0], [63.025101, 87.0], [64.936401, 88.0], [65.014397, 361.0], [65.998596, 999.0], [67.030197, 129.0], [72.633598, 76.0], [74.1642, 81.0], [79.017899, 172.0], [91.932899, 167.0], [92.026199, 144.0], [139.750702, 90.0], [160.6241, 97.0], [161.069595, 85.0], [164.202805, 103.0], [172.691605, 97.0], [179.057495, 166.0], [197.606598, 90.0], [265.214996, 85.0], [273.628113, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 534.2076 Da; putative annotation: (7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl pentopyranoside; putative formula: C27H34O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098368_n:scan:1003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349273", "EXTRACTSCAN": "27734", "SCANS": "27734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rr9-9610100100-b710ef82d35176faff8f"}, "peaks": [[55.0173, 28.0], [59.012402, 999.0], [71.012398, 676.0], [72.991501, 37.0], [73.027901, 49.0], [75.007202, 37.0], [83.012497, 69.0], [85.028, 181.0], [87.007103, 54.0], [89.022903, 696.0], [95.012299, 36.0], [99.0075, 71.0], [101.023003, 631.0], [113.023003, 419.0], [119.0336, 377.0], [127.039001, 33.0], [131.0336, 80.0], [131.069901, 52.0], [137.0233, 23.0], [138.031006, 107.0], [139.038498, 29.0], [143.033707, 23.0], [143.070099, 42.0], [153.054504, 192.0], [155.033997, 44.0], [157.085999, 25.0], [161.044495, 46.0], [175.061096, 29.0], [202.062897, 74.0], [203.070908, 67.0], [217.087402, 31.0], [221.066101, 45.0], [233.082397, 39.0], [235.082504, 48.0], [277.092804, 22.0], [355.119598, 37.0], [356.127594, 25.0], [357.136292, 21.0], [359.114288, 30.0], [371.114685, 45.0], [373.130707, 117.0], [386.137207, 46.0], [401.160889, 46.0], [404.1492, 88.0], [405.157288, 38.0], [419.170807, 179.0], [518.178406, 24.0], [533.201782, 77.0], [551.212097, 59.0], [713.266174, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Cyano-1,3-benzenedicarboxylic acid (delta mass: 32.0255 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P24_NEG:scan:2194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349274", "EXTRACTSCAN": "27735", "SCANS": "27735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0629-4930000000-d89cb72a0589c1196b0f"}, "peaks": [[63.022598, 37.0], [64.017899, 166.0], [65.0019, 56.0], [65.9972, 387.0], [67.017601, 953.0], [67.021202, 46.0], [68.012703, 24.0], [69.864601, 77.0], [75.165001, 25.0], [79.9561, 111.0], [80.964104, 39.0], [82.028297, 51.0], [83.012497, 78.0], [90.033401, 32.0], [91.017601, 33.0], [91.054298, 29.0], [93.033203, 120.0], [96.776901, 24.0], [96.781898, 30.0], [106.028397, 642.0], [107.012398, 303.0], [108.007797, 93.0], [108.019699, 26.0], [108.044098, 102.0], [110.023399, 291.0], [118.028198, 107.0], [119.036201, 86.0], [120.044098, 240.0], [122.0233, 87.0], [122.059601, 102.0], [134.059692, 733.0], [135.031494, 71.0], [135.043701, 177.0], [136.075195, 76.0], [150.018097, 307.0], [150.054596, 95.0], [163.025803, 27.0], [164.034393, 52.0], [178.013901, 28.0], [178.049698, 999.0], [179.033798, 75.0], [190.013702, 91.0], [193.3797, 27.0], [194.008896, 110.0], [203.992599, 29.0], [221.843597, 32.0], [222.004105, 827.0], [222.039505, 733.0], [222.087097, 82.0], [222.113403, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 352.1311 Da; putative annotation: N/A; putative formula: C21H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:10772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349275", "EXTRACTSCAN": "27736", "SCANS": "27736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9500000000-519b35986bdb4920a423"}, "peaks": [[50.395199, 58.0], [56.283798, 56.0], [57.667099, 61.0], [59.013199, 507.0], [61.701, 54.0], [63.333698, 57.0], [64.446297, 66.0], [65.945297, 64.0], [68.578102, 63.0], [69.357803, 62.0], [71.013199, 329.0], [71.105202, 60.0], [72.0438, 60.0], [75.967499, 59.0], [76.983704, 71.0], [81.131798, 65.0], [83.075699, 60.0], [85.029198, 97.0], [85.754997, 67.0], [85.929901, 56.0], [86.892799, 66.0], [89.024101, 999.0], [89.932098, 69.0], [91.913803, 193.0], [101.0243, 184.0], [101.454803, 64.0], [112.985497, 344.0], [113.024498, 292.0], [119.034897, 417.0], [129.659607, 73.0], [131.035294, 70.0], [140.553406, 68.0], [143.034805, 82.0], [146.938507, 107.0], [165.813004, 74.0], [174.956406, 72.0], [179.056107, 175.0], [180.817993, 69.0], [281.413788, 86.0], [350.474792, 80.0], [352.778992, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 17.9953 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:6447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349276", "EXTRACTSCAN": "27737", "SCANS": "27737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-0429000000-1e0cc3e648d4679c35e4"}, "peaks": [[95.012802, 80.0], [107.050797, 40.0], [109.031197, 20.0], [121.0271, 32.0], [121.999496, 32.0], [123.012497, 80.0], [123.041199, 43.0], [128.032806, 87.0], [130.089706, 49.0], [136.044998, 22.0], [137.022293, 169.0], [138.033005, 34.0], [139.005203, 34.0], [152.044601, 24.0], [152.070694, 24.0], [153.059998, 36.0], [166.994904, 37.0], [168.067703, 37.0], [181.009705, 168.0], [182.025208, 71.0], [183.028397, 261.0], [186.776993, 26.0], [196.0979, 40.0], [197.043594, 189.0], [198.040604, 54.0], [203.077393, 27.0], [207.086304, 14.0], [210.019302, 42.0], [211.1427, 140.0], [212.152893, 28.0], [213.053101, 56.0], [213.063995, 84.0], [240.079605, 30.0], [257.086914, 31.0], [269.035309, 63.0], [299.111694, 150.0], [313.076294, 68.0], [326.062286, 35.0], [328.096008, 70.0], [351.114197, 90.0], [357.084198, 733.0], [372.104401, 851.0], [387.127686, 999.0], [387.16449, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU085153 Panthenol (delta mass: 46.0057 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_508:scan:4334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349277", "EXTRACTSCAN": "27738", "SCANS": "27738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-66b9e8ef2b19a176ad14"}, "peaks": [[56.0158, 72.0], [71.049797, 999.0], [72.045097, 615.0], [74.060799, 569.0], [99.045097, 344.0], [102.056099, 851.0], [129.824707, 74.0], [132.992004, 82.0], [204.123901, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 716.9722 Da; putative annotation: N/A; putative formula: C28H19N3O10S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "891.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent6:scan:8371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349278", "EXTRACTSCAN": "27739", "SCANS": "27739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-6950000000-118c41c08279e89a8a3e"}, "peaks": [[63.110298, 29.0], [68.250801, 33.0], [71.0121, 64.0], [72.991302, 328.0], [75.007004, 302.0], [78.957199, 68.0], [85.027702, 412.0], [87.007202, 52.0], [88.8983, 28.0], [92.191399, 55.0], [94.263702, 32.0], [95.012199, 144.0], [100.986198, 490.0], [101.022903, 42.0], [103.0019, 249.0], [105.018097, 63.0], [113.022697, 999.0], [114.0261, 40.0], [116.981201, 35.0], [157.141998, 45.0], [175.023193, 162.0], [176.013107, 67.0], [185.020706, 46.0], [193.034805, 42.0], [200.9991, 36.0], [232.918396, 32.0], [234.151596, 31.0], [277.216614, 557.0], [278.221802, 97.0], [279.232086, 448.0], [280.235992, 59.0], [283.262695, 153.0], [338.166412, 33.0], [439.321899, 124.0], [719.056213, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of THYROTROPIN RELEASING HORMONE (delta mass: 67.9886 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_B9_n:scan:23", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349279", "EXTRACTSCAN": "27740", "SCANS": "27740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3690000000-963425783db1e777cb0d"}, "peaks": [[50.1432, 43.0], [51.344101, 43.0], [56.072399, 44.0], [56.492802, 40.0], [56.666599, 36.0], [58.028599, 44.0], [67.0289, 68.0], [70.618103, 47.0], [86.482803, 42.0], [87.012001, 38.0], [87.474998, 43.0], [89.023102, 65.0], [90.697304, 47.0], [99.822899, 53.0], [108.055702, 136.0], [127.050301, 77.0], [130.133698, 47.0], [132.055603, 188.0], [135.366898, 47.0], [137.896896, 48.0], [157.011307, 115.0], [159.368805, 51.0], [167.0457, 238.0], [179.046204, 52.0], [182.662994, 49.0], [197.2034, 50.0], [203.093796, 999.0], [247.084305, 276.0], [257.022186, 52.0], [263.115601, 59.0], [269.066315, 56.0], [285.097992, 135.0], [296.051605, 50.0], [361.16449, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 157.0378 Da; putative annotation: N/A; putative formula: C6H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349280", "EXTRACTSCAN": "27741", "SCANS": "27741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-03bed8b60b7de5e28fc1"}, "peaks": [[71.012398, 81.0], [89.022301, 88.0], [89.023102, 105.0], [89.023903, 75.0], [97.028198, 76.0], [101.021004, 95.0], [101.022003, 177.0], [101.023003, 247.0], [101.023903, 207.0], [101.024902, 123.0], [110.0205, 120.0], [110.021599, 280.0], [110.022697, 456.0], [110.023804, 509.0], [110.024902, 351.0], [110.025902, 185.0], [119.033096, 81.0], [119.034302, 85.0], [143.031006, 103.0], [143.0327, 168.0], [143.034302, 178.0], [143.035904, 117.0], [161.038101, 98.0], [161.039993, 344.0], [161.042007, 673.0], [161.0439, 999.0], [161.045898, 923.0], [161.047806, 574.0], [161.049698, 251.0], [179.048004, 84.0], [179.050293, 270.0], [179.052597, 488.0], [179.054794, 679.0], [179.057098, 578.0], [179.059402, 347.0], [179.0616, 135.0], [221.062698, 105.0], [221.065796, 139.0], [221.068893, 107.0], [263.067993, 105.0], [263.072113, 205.0], [263.076111, 306.0], [263.0802, 285.0], [263.084198, 176.0], [263.088287, 75.0], [341.102814, 113.0], [341.108795, 141.0], [341.114807, 105.0], [356.094391, 85.0], [356.100708, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 146.058 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349281", "EXTRACTSCAN": "27742", "SCANS": "27742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4933100000-4a8092a05eed490d17cf"}, "peaks": [[50.2449, 16.0], [52.974602, 16.0], [53.988602, 16.0], [55.6078, 18.0], [57.325401, 15.0], [58.6022, 16.0], [59.013302, 100.0], [63.346802, 20.0], [67.458801, 19.0], [71.013199, 69.0], [83.049698, 42.0], [84.543297, 20.0], [85.008003, 19.0], [89.024101, 98.0], [95.050003, 169.0], [101.024399, 49.0], [109.029701, 47.0], [109.322998, 20.0], [113.0242, 34.0], [119.035004, 28.0], [121.029503, 999.0], [141.713196, 21.0], [149.111801, 22.0], [170.414307, 19.0], [187.077103, 64.0], [189.091904, 38.0], [201.091904, 187.0], [213.092407, 43.0], [285.960205, 21.0], [293.118713, 235.0], [311.096191, 28.0], [311.12851, 133.0], [312.101501, 41.0], [315.124298, 83.0], [327.087891, 30.0], [327.124695, 72.0], [329.142914, 54.0], [387.84079, 22.0], [466.348511, 23.0], [491.19339, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 594.3979 Da; putative annotation: N/A; putative formula: C30H58O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.454000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349282", "EXTRACTSCAN": "27743", "SCANS": "27743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-9401500000-11b2f3bc84b9adced549"}, "peaks": [[53.143299, 37.0], [53.4758, 38.0], [55.018101, 44.0], [59.013, 452.0], [62.221699, 39.0], [66.887299, 42.0], [71.013199, 353.0], [73.028801, 143.0], [73.278999, 50.0], [83.013496, 62.0], [85.028999, 153.0], [89.023903, 185.0], [90.5737, 46.0], [99.008499, 81.0], [101.024101, 500.0], [104.840401, 39.0], [113.024498, 174.0], [119.035301, 51.0], [125.0243, 49.0], [161.046204, 101.0], [187.172302, 43.0], [224.177399, 50.0], [227.0802, 45.0], [319.212708, 270.0], [481.264893, 999.0], [587.891602, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 91.8781 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F10_ms2_neg:scan:850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349283", "EXTRACTSCAN": "27744", "SCANS": "27744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6900000000-2f1355cc884038726872"}, "peaks": [[59.3577, 10.0], [61.988201, 21.0], [75.032501, 12.0], [78.959099, 757.0], [88.206596, 15.0], [96.963699, 19.0], [96.9701, 567.0], [102.949303, 146.0], [102.955101, 16.0], [103.920601, 46.0], [111.019997, 159.0], [117.978302, 11.0], [118.965897, 56.0], [124.983101, 16.0], [138.979996, 58.0], [143.798401, 11.0], [146.938599, 122.0], [146.9608, 999.0], [147.964096, 22.0], [150.979004, 19.0], [174.955505, 369.0], [180.393204, 12.0], [203.022903, 12.0], [207.936203, 14.0], [211.000305, 52.0], [239.986801, 13.0], [249.307098, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 17.4557 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.517000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_58_EMR_04_75_DM_Hilic_neg-EMR_04_75_DM:scan:1380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349284", "EXTRACTSCAN": "27745", "SCANS": "27745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9400000000-4f182772cff00b99c29d"}, "peaks": [[41.002701, 101.0], [43.018501, 157.0], [44.998402, 32.0], [55.018398, 102.0], [56.998299, 38.0], [57.033901, 64.0], [58.834801, 21.0], [59.013699, 999.0], [71.013496, 842.0], [73.028702, 218.0], [83.011597, 49.0], [85.027199, 88.0], [85.032204, 68.0], [88.754303, 25.0], [89.0233, 708.0], [91.040497, 29.0], [97.028999, 116.0], [101.023399, 813.0], [103.0373, 27.0], [113.022903, 125.0], [115.040703, 97.0], [119.0327, 114.0], [119.041801, 62.0], [121.057503, 37.0], [131.033005, 19.0], [134.034393, 23.0], [143.038101, 24.0], [163.057404, 176.0], [179.054993, 81.0], [180.067902, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Odoratin (delta mass: 68.9971 Da; putative annotation: N/A; putative formula: CH-1N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349285", "EXTRACTSCAN": "27746", "SCANS": "27746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v5j-0039000000-14da2954dd7ce809d797"}, "peaks": [[134.036697, 28.0], [160.019501, 45.0], [185.126602, 49.0], [196.049896, 50.0], [212.042999, 70.0], [224.042999, 81.0], [239.036407, 74.0], [240.044098, 56.0], [252.041199, 57.0], [280.037415, 590.0], [295.026611, 103.0], [295.054504, 165.0], [296.029785, 391.0], [297.029785, 206.0], [324.021912, 999.0], [325.022614, 76.0], [336.229004, 22.0], [338.034485, 22.0], [339.029999, 66.0], [339.048004, 605.0], [339.064514, 297.0], [340.058197, 66.0], [340.074402, 44.0], [352.022308, 896.0], [352.046204, 67.0], [353.014587, 112.0], [353.032104, 180.0], [367.0466, 974.0], [368.041412, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 268.1675 Da; putative annotation: N/A; putative formula: C15H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Bot-T2-2-E210_IR002_096:scan:1101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349286", "EXTRACTSCAN": "27747", "SCANS": "27747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9150000000-9fd784afcacf79245911"}, "peaks": [[56.455101, 45.0], [59.012199, 999.0], [62.3638, 55.0], [65.1633, 48.0], [65.186798, 49.0], [69.8694, 65.0], [71.0121, 304.0], [75.119904, 56.0], [79.6231, 49.0], [85.027702, 104.0], [89.022697, 77.0], [93.849197, 53.0], [101.022903, 89.0], [113.022697, 67.0], [161.044693, 75.0], [196.851196, 64.0], [197.1539, 96.0], [202.886993, 58.0], [207.138901, 105.0], [225.1483, 931.0], [233.3741, 62.0], [345.954803, 63.0], [434.980804, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of salviaflaside (delta mass: 178.0258 Da; putative annotation: N/A; putative formula: C3H7N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349287", "EXTRACTSCAN": "27748", "SCANS": "27748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-cc8f240c228bebc32d48"}, "peaks": [[59.012299, 19.0], [71.012299, 19.0], [72.991699, 108.0], [89.022797, 15.0], [91.802002, 13.0], [96.958702, 25.0], [101.022903, 16.0], [109.028099, 32.0], [113.023003, 19.0], [121.028, 10.0], [123.043701, 40.0], [130.0858, 16.0], [133.028107, 103.0], [134.035995, 15.0], [135.0439, 411.0], [136.047394, 14.0], [137.022903, 21.0], [149.023193, 133.0], [150.027802, 11.0], [151.039093, 36.0], [160.015198, 15.0], [161.023193, 999.0], [162.026794, 29.0], [175.038803, 20.0], [177.018494, 61.0], [177.053802, 16.0], [178.025696, 14.0], [179.033997, 274.0], [185.023895, 11.0], [197.044601, 277.0], [197.063202, 11.0], [198.047607, 10.0], [221.044998, 21.0], [295.060608, 15.0], [297.113098, 20.0], [311.078796, 26.0], [319.165588, 13.0], [323.076813, 74.0], [359.078308, 23.0], [409.158813, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 714.9819 Da; putative annotation: N/A; putative formula: C22H17N7O13S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "894.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A6_Peach_Peach1:scan:4260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349288", "EXTRACTSCAN": "27749", "SCANS": "27749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lz0-9421110000-d668f824f9d61b076728"}, "peaks": [[51.953701, 88.0], [56.926201, 82.0], [59.013302, 999.0], [61.987499, 528.0], [67.4478, 100.0], [70.993202, 112.0], [71.0131, 681.0], [74.722702, 82.0], [78.942596, 90.0], [82.332703, 86.0], [85.0289, 102.0], [85.141296, 89.0], [88.255699, 100.0], [89.024498, 940.0], [90.999802, 230.0], [96.935303, 91.0], [100.960899, 521.0], [101.024498, 542.0], [107.802498, 103.0], [112.986, 428.0], [113.024696, 193.0], [119.035004, 164.0], [126.253304, 94.0], [179.055603, 138.0], [255.230804, 159.0], [281.938385, 868.0], [315.944, 168.0], [337.348907, 393.0], [349.944702, 144.0], [413.960388, 121.0], [438.399414, 500.0], [523.955322, 161.0], [527.201172, 129.0], [533.304688, 140.0], [543.964111, 395.0], [805.988586, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 504.2569 Da; putative annotation: 6-Hydroxy-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-8-yl 6-O-((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside; putative formula: C24H40O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:5069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349289", "EXTRACTSCAN": "27750", "SCANS": "27750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7984102000-1370efd81469f2b73a16"}, "peaks": [[59.013802, 245.0], [61.7174, 56.0], [71.013802, 320.0], [73.029503, 101.0], [78.958801, 95.0], [85.029701, 69.0], [89.0242, 281.0], [101.024399, 420.0], [113.024399, 283.0], [119.0355, 103.0], [125.025002, 68.0], [133.050995, 85.0], [143.036102, 62.0], [152.996201, 123.0], [161.045502, 191.0], [179.057098, 71.0], [211.170303, 999.0], [235.082108, 227.0], [253.093796, 86.0], [313.147614, 195.0], [397.134705, 580.0], [409.634003, 47.0], [415.14389, 202.0], [475.343292, 50.0], [587.220581, 131.0], [655.406982, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 412.1156 Da; putative annotation: N/A; putative formula: C22H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:8378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349290", "EXTRACTSCAN": "27751", "SCANS": "27751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-8940000000-ac63ba17f194f9c2556f"}, "peaks": [[51.137299, 58.0], [54.977699, 66.0], [56.505501, 95.0], [59.013199, 764.0], [62.526501, 74.0], [63.119701, 86.0], [66.333504, 74.0], [68.464996, 81.0], [70.721001, 76.0], [71.013298, 615.0], [76.351601, 82.0], [83.049698, 92.0], [87.422302, 89.0], [87.585403, 89.0], [89.024002, 999.0], [101.0242, 329.0], [112.403702, 96.0], [112.985802, 130.0], [113.0243, 537.0], [119.035103, 432.0], [125.0243, 202.0], [143.034805, 104.0], [156.576508, 87.0], [161.133804, 296.0], [169.014206, 361.0], [179.055801, 119.0], [187.112793, 552.0], [188.116302, 99.0], [197.922501, 95.0], [205.123398, 642.0], [229.123596, 250.0], [249.113297, 569.0], [250.117203, 102.0], [263.411102, 108.0], [277.020203, 114.0], [300.997406, 106.0], [331.37851, 94.0], [365.102295, 119.0], [441.118408, 247.0], [442.124207, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 245.0373 Da; putative annotation: N/A; putative formula: C10H7N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:1494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349291", "EXTRACTSCAN": "27752", "SCANS": "27752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-7319000000-e002fd81938dd396a77f"}, "peaks": [[78.957497, 696.0], [96.967903, 677.0], [110.023003, 75.0], [111.018204, 91.0], [124.004898, 17.0], [128.033707, 27.0], [138.978195, 80.0], [140.033707, 26.0], [150.9785, 56.0], [160.960907, 57.0], [164.0336, 39.0], [172.960495, 11.0], [190.970901, 51.0], [192.989197, 36.0], [210.999695, 142.0], [223.604401, 11.0], [229.982193, 26.0], [247.8573, 12.0], [280.020111, 75.0], [303.003998, 15.0], [323.026611, 999.0], [324.029388, 19.0], [345.008514, 493.0], [346.014191, 11.0], [347.038696, 51.0], [349.043304, 18.0], [474.048187, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 63.0627 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G10:scan:903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349292", "EXTRACTSCAN": "27753", "SCANS": "27753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9507040000-f4627c53df1432ed68a5"}, "peaks": [[59.013302, 412.0], [61.9879, 76.0], [71.013397, 360.0], [79.110901, 55.0], [80.071098, 56.0], [85.029099, 112.0], [89.0243, 201.0], [98.902199, 54.0], [101.0243, 370.0], [101.618896, 50.0], [113.024498, 92.0], [129.502808, 57.0], [165.055695, 111.0], [186.033798, 57.0], [343.156586, 79.0], [361.165802, 999.0], [404.140015, 72.0], [523.217773, 626.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 465.1612 Da; putative annotation: N/A; putative formula: C26H27NO5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "644.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:1284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349293", "EXTRACTSCAN": "27754", "SCANS": "27754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5720900000-bcaa88e5829489776625"}, "peaks": [[53.623901, 30.0], [53.776699, 24.0], [54.823799, 24.0], [58.6661, 22.0], [59.012798, 104.0], [63.623901, 27.0], [63.641602, 34.0], [63.785599, 26.0], [71.012802, 104.0], [74.900398, 28.0], [78.958, 41.0], [89.023399, 178.0], [101.023399, 99.0], [109.486504, 27.0], [109.551003, 26.0], [113.023399, 74.0], [119.033997, 82.0], [125.023598, 33.0], [129.991394, 26.0], [143.0345, 59.0], [161.044998, 35.0], [168.042297, 245.0], [169.832504, 25.0], [179.055496, 100.0], [202.1194, 25.0], [203.297104, 27.0], [219.361099, 40.0], [228.064194, 72.0], [235.082596, 42.0], [253.093307, 44.0], [354.227997, 26.0], [415.145691, 999.0], [477.949402, 32.0], [513.89917, 30.0], [615.863892, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 520.3284 Da; putative annotation: N/A; putative formula: C25H49N2O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:5846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349294", "EXTRACTSCAN": "27755", "SCANS": "27755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aos-7596200000-4aea7501dba8919fc881"}, "peaks": [[50.695499, 36.0], [59.013699, 265.0], [70.283997, 37.0], [71.013901, 154.0], [79.957199, 55.0], [83.014, 49.0], [83.147202, 49.0], [86.227402, 34.0], [87.008904, 63.0], [89.024498, 389.0], [97.029602, 71.0], [99.398201, 39.0], [101.024597, 254.0], [103.0112, 38.0], [113.024597, 137.0], [116.645203, 37.0], [116.928596, 64.0], [117.4543, 37.0], [119.035301, 104.0], [125.024597, 138.0], [143.035294, 67.0], [161.045807, 62.0], [179.056503, 64.0], [215.211105, 296.0], [235.082397, 123.0], [242.680496, 38.0], [253.092499, 50.0], [255.2332, 948.0], [287.31839, 38.0], [288.140594, 39.0], [317.154785, 40.0], [334.029114, 38.0], [355.424591, 43.0], [397.135895, 999.0], [415.145813, 391.0], [653.378418, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 106.0414 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run984:scan:1778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349295", "EXTRACTSCAN": "27756", "SCANS": "27756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-1900000000-e6d470ee1156f0546fee"}, "peaks": [[54.058399, 13.0], [54.807899, 12.0], [57.332298, 11.0], [59.013199, 95.0], [71.013397, 135.0], [72.992599, 25.0], [83.013603, 16.0], [85.029198, 38.0], [87.008003, 15.0], [87.310997, 13.0], [88.990501, 13.0], [89.024101, 107.0], [95.013702, 23.0], [101.024498, 101.0], [108.021698, 185.0], [109.548599, 14.0], [111.008698, 17.0], [113.0242, 36.0], [119.034897, 63.0], [121.0298, 14.0], [122.037102, 18.0], [123.008904, 53.0], [123.045097, 86.0], [124.016403, 57.0], [125.187202, 13.0], [133.029099, 16.0], [136.016403, 17.0], [137.061401, 12.0], [147.045303, 26.0], [149.024399, 36.0], [150.032303, 109.0], [157.713303, 14.0], [165.055496, 52.0], [177.0186, 36.0], [178.0271, 545.0], [193.050507, 999.0], [230.651596, 14.0], [319.803192, 15.0], [373.112701, 75.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,5-DIHYDROXYBENZOIC ACID CollisionEnergy:205060\"\" (delta mass: 234.0738 Da; putative annotation: N/A; putative formula: C9H14O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:3162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349296", "EXTRACTSCAN": "27757", "SCANS": "27757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-3906000000-381dde81692a5c2ec7fc"}, "peaks": [[58.005501, 13.0], [59.0103, 16.0], [59.013199, 251.0], [71.013397, 115.0], [73.029297, 12.0], [85.029198, 125.0], [89.0243, 57.0], [95.013702, 116.0], [99.008598, 12.0], [101.024399, 43.0], [108.021797, 839.0], [109.029503, 247.0], [113.024696, 25.0], [119.035103, 19.0], [122.861, 11.0], [123.008698, 68.0], [135.044495, 15.0], [151.039398, 13.0], [152.011597, 594.0], [153.019394, 133.0], [163.112701, 40.0], [214.683304, 11.0], [357.08371, 25.0], [369.082794, 115.0], [387.093292, 999.0], [387.166504, 305.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gingerglycolipid B (delta mass: 308.2348 Da; putative annotation: N/A; putative formula: C19H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H4_neg1_BR1:scan:7616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349297", "EXTRACTSCAN": "27758", "SCANS": "27758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0196001000-df94aaeaea5bc4a29459"}, "peaks": [[71.012299, 21.0], [87.007103, 14.0], [89.022797, 38.0], [101.023003, 38.0], [113.023003, 31.0], [119.033401, 19.0], [125.023003, 41.0], [143.033493, 24.0], [161.044403, 31.0], [179.055099, 41.0], [217.071701, 17.0], [235.081894, 65.0], [259.081604, 13.0], [277.217285, 34.0], [279.232788, 999.0], [281.248505, 27.0], [287.078094, 29.0], [305.087585, 32.0], [323.098785, 21.0], [379.124512, 237.0], [397.134796, 628.0], [415.145386, 114.0], [659.364685, 74.0], [677.375427, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 472.2097 Da; putative annotation: N/A; putative formula: C26H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:1124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349298", "EXTRACTSCAN": "27759", "SCANS": "27759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9510001000-16ba370e80a8748806d7"}, "peaks": [[55.0173, 32.0], [57.0331, 46.0], [59.012402, 999.0], [71.012299, 694.0], [73.028, 169.0], [75.007301, 42.0], [83.012299, 71.0], [83.048698, 102.0], [85.028, 249.0], [87.007202, 48.0], [89.022903, 500.0], [95.012398, 82.0], [97.027802, 18.0], [99.007202, 79.0], [101.022903, 696.0], [111.043701, 23.0], [113.023003, 422.0], [119.033501, 215.0], [123.080101, 33.0], [125.095802, 55.0], [129.017899, 21.0], [129.054398, 86.0], [131.033493, 25.0], [141.090698, 62.0], [143.033493, 41.0], [159.028702, 36.0], [161.044403, 110.0], [165.054306, 79.0], [169.085602, 16.0], [177.127502, 25.0], [179.055099, 38.0], [187.096802, 20.0], [193.122696, 24.0], [205.123596, 14.0], [209.078705, 341.0], [212.119797, 14.0], [213.127304, 43.0], [221.081604, 17.0], [231.138901, 37.0], [249.149796, 28.0], [271.17041, 60.0], [289.181793, 37.0], [307.191711, 17.0], [309.150909, 37.0], [327.161499, 19.0], [419.160492, 20.0], [441.14801, 115.0], [565.270081, 15.0], [591.242676, 14.0], [651.266113, 534.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 470.1944 Da; putative annotation: N/A; putative formula: C21H27N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096898_n:scan:1025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349299", "EXTRACTSCAN": "27760", "SCANS": "27760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kib-9510001000-266cb28ee64579f24702"}, "peaks": [[50.886501, 47.0], [56.962002, 44.0], [57.033001, 120.0], [59.0098, 50.0], [59.012402, 858.0], [63.337002, 40.0], [71.012299, 999.0], [71.048798, 59.0], [72.991699, 57.0], [73.028, 355.0], [75.589897, 48.0], [78.957397, 123.0], [83.0121, 119.0], [85.027901, 510.0], [87.007103, 103.0], [89.022797, 467.0], [95.012199, 185.0], [96.968201, 523.0], [97.027901, 68.0], [99.0075, 88.0], [101.023102, 933.0], [107.0485, 71.0], [113.023003, 530.0], [119.033798, 102.0], [121.028297, 107.0], [141.090897, 64.0], [159.028595, 85.0], [161.044403, 146.0], [161.096207, 66.0], [165.0914, 166.0], [175.096497, 401.0], [183.1035, 56.0], [199.111801, 201.0], [209.081406, 297.0], [227.144104, 361.0], [245.155197, 106.0], [301.109985, 71.0], [316.418793, 52.0], [347.191193, 77.0], [441.267212, 65.0], [443.207489, 309.0], [461.219299, 70.0], [576.193787, 60.0], [605.259094, 137.0], [649.252991, 615.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 205.0934 Da; putative annotation: N/A; putative formula: C5H7N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349300", "EXTRACTSCAN": "27761", "SCANS": "27761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-9404000000-a176a4538b822bee3595"}, "peaks": [[57.033298, 103.0], [59.0126, 353.0], [60.0159, 59.0], [71.012497, 206.0], [72.0159, 79.0], [72.991699, 207.0], [73.028099, 76.0], [73.995003, 22.0], [75.007202, 110.0], [79.956001, 248.0], [80.963997, 41.0], [85.023102, 39.0], [85.028099, 524.0], [85.033203, 29.0], [86.031197, 152.0], [87.007301, 69.0], [89.023102, 142.0], [90.0261, 28.0], [95.012398, 110.0], [95.048698, 114.0], [96.0159, 50.0], [99.007301, 127.0], [100.010803, 38.0], [101.023003, 67.0], [103.002403, 88.0], [113.023102, 516.0], [113.030701, 39.0], [114.026497, 173.0], [115.002296, 42.0], [117.017998, 57.0], [129.018707, 28.0], [130.513199, 22.0], [131.033905, 46.0], [133.012604, 26.0], [135.044907, 23.0], [148.052094, 55.0], [175.024307, 75.0], [192.110001, 33.0], [193.034698, 121.0], [194.038193, 54.0], [217.0867, 122.0], [222.119507, 30.0], [228.994705, 21.0], [235.097305, 23.0], [245.761993, 21.0], [287.079803, 20.0], [315.736694, 21.0], [318.137787, 21.0], [318.170593, 999.0], [398.125092, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-Octopamine CollisionEnergy:102040 (delta mass: 123.0687 Da; putative annotation: N/A; putative formula: C7H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N2_neg_1:scan:1710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349301", "EXTRACTSCAN": "27762", "SCANS": "27762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1390000000-9d76abddf3e346b1330e"}, "peaks": [[57.033699, 36.0], [59.012699, 38.0], [71.0494, 21.0], [79.956398, 48.0], [80.964104, 81.0], [81.033501, 19.0], [83.012802, 46.0], [95.049301, 50.0], [96.9589, 27.0], [108.044502, 26.0], [109.065002, 22.0], [121.064903, 19.0], [122.060097, 23.0], [134.060501, 21.0], [136.039597, 25.0], [136.075806, 184.0], [138.055298, 91.0], [149.059692, 19.0], [150.055496, 31.0], [152.070908, 105.0], [161.072205, 103.0], [173.059402, 25.0], [175.075607, 35.0], [180.042801, 24.0], [187.075302, 34.0], [187.112793, 32.0], [189.091599, 25.0], [195.066696, 60.0], [203.071503, 32.0], [203.094696, 53.0], [207.0121, 209.0], [213.092499, 44.0], [213.128098, 29.0], [214.123505, 90.0], [215.108093, 20.0], [216.078598, 20.0], [227.082596, 20.0], [228.090607, 85.0], [231.067596, 47.0], [231.1008, 102.0], [231.139297, 96.0], [232.134201, 45.0], [242.106598, 152.0], [257.082397, 28.0], [257.093689, 20.0], [257.1297, 999.0], [275.058197, 77.0], [275.094788, 252.0], [275.130096, 203.0], [275.165802, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLOSE (delta mass: 138.1048 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097171_n:scan:958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349302", "EXTRACTSCAN": "27763", "SCANS": "27763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8490000000-d2eed7a641c567ad14b0"}, "peaks": [[57.033001, 52.0], [59.012501, 836.0], [71.012199, 61.0], [73.027901, 41.0], [83.048897, 102.0], [85.028, 205.0], [87.007103, 30.0], [87.043701, 97.0], [88.986198, 26.0], [89.022797, 18.0], [95.0485, 18.0], [97.027901, 29.0], [97.064499, 29.0], [99.043602, 51.0], [101.059097, 20.0], [109.0644, 47.0], [111.043602, 17.0], [113.059402, 32.0], [115.038803, 19.0], [125.022499, 21.0], [125.059601, 85.0], [127.074997, 62.0], [129.054703, 93.0], [135.079895, 22.0], [137.096603, 93.0], [139.074707, 23.0], [145.049301, 23.0], [151.075607, 21.0], [153.090897, 60.0], [155.070496, 17.0], [165.091202, 27.0], [169.085907, 44.0], [171.100204, 18.0], [175.096893, 101.0], [183.102097, 17.0], [199.133698, 18.0], [209.117905, 55.0], [213.043793, 25.0], [215.089706, 104.0], [225.113602, 28.0], [225.149506, 22.0], [227.128601, 73.0], [241.039398, 98.0], [243.124603, 24.0], [243.159805, 38.0], [257.140991, 20.0], [259.079498, 40.0], [269.139191, 44.0], [287.116608, 69.0], [287.150208, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dimethyl-4-methoxybenzoic acid (delta mass: 178.0625 Da; putative annotation: AH0675000 - 30.0 eV; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060152:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349303", "EXTRACTSCAN": "27764", "SCANS": "27764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-0779000000-8d40232f2913e7deb63d"}, "peaks": [[90.918098, 21.0], [95.539001, 20.0], [98.446404, 22.0], [121.029297, 82.0], [123.0448, 70.0], [129.489807, 23.0], [131.464005, 25.0], [131.471298, 30.0], [131.477005, 24.0], [131.4897, 48.0], [131.498398, 117.0], [131.505798, 56.0], [131.512894, 97.0], [131.518097, 38.0], [131.524307, 56.0], [131.530396, 51.0], [131.551605, 37.0], [131.559006, 27.0], [131.602005, 32.0], [136.052704, 28.0], [139.379303, 22.0], [146.465897, 20.0], [147.044907, 366.0], [148.048401, 27.0], [149.584702, 21.0], [161.060593, 53.0], [169.513199, 21.0], [184.853897, 22.0], [191.071198, 144.0], [195.065002, 21.0], [198.784302, 34.0], [199.175201, 22.0], [202.9272, 23.0], [206.058594, 51.0], [209.081604, 578.0], [210.085602, 44.0], [221.081497, 111.0], [266.095215, 35.0], [281.117401, 178.0], [283.415894, 21.0], [295.133087, 81.0], [298.120392, 415.0], [299.123901, 73.0], [299.162506, 23.0], [311.130005, 50.0], [313.14389, 999.0], [314.147491, 187.0], [342.109985, 570.0], [343.113098, 91.0], [350.252289, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 534.21 Da; putative annotation: (7-Hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-6,8-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)methyl pentopyranoside; putative formula: C27H34O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096925_n:scan:1004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349304", "EXTRACTSCAN": "27765", "SCANS": "27765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rr9-9600000100-83fc8a381e7a2a6408a8"}, "peaks": [[51.7514, 80.0], [53.2738, 94.0], [59.012299, 999.0], [66.430099, 87.0], [70.075104, 84.0], [71.012299, 805.0], [81.442398, 87.0], [83.012299, 106.0], [85.028099, 162.0], [89.022903, 657.0], [94.992996, 121.0], [99.007103, 114.0], [101.023003, 723.0], [106.411797, 102.0], [113.023003, 450.0], [115.0905, 108.0], [119.033798, 512.0], [153.054199, 168.0], [159.3349, 151.0], [194.843002, 101.0], [304.040894, 120.0], [362.725494, 114.0], [390.164215, 110.0], [419.171509, 228.0], [522.708374, 117.0], [551.221924, 160.0], [626.020874, 109.0], [641.220215, 123.0], [654.419128, 117.0], [713.264771, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 367.09 Da; putative annotation: N/A; putative formula: C16H17NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-NEB24e:scan:4961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349305", "EXTRACTSCAN": "27766", "SCANS": "27766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3390000000-ebcfbeccca8e9ac0410d"}, "peaks": [[68.049797, 14.0], [71.0121, 14.0], [73.421097, 13.0], [83.0121, 44.0], [83.825203, 14.0], [84.020103, 14.0], [85.027702, 238.0], [86.666, 13.0], [94.694504, 14.0], [96.958504, 21.0], [98.837303, 15.0], [120.2239, 15.0], [129.0177, 23.0], [130.926697, 15.0], [147.028305, 29.0], [159.028793, 127.0], [191.018707, 186.0], [209.029205, 999.0], [269.839111, 15.0], [286.603607, 16.0], [294.861206, 16.0], [300.078186, 16.0], [382.497009, 16.0], [392.176392, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 70.0054 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1698_Ld1s_spleen_P79_2_20200815065637:scan:89", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349306", "EXTRACTSCAN": "27767", "SCANS": "27767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9300000000-d472eb20550ccaac3d01"}, "peaks": [[59.008801, 22.0], [71.008202, 29.0], [78.954803, 390.0], [87.005898, 54.0], [91.168602, 15.0], [95.337502, 14.0], [96.959396, 21.0], [96.968697, 999.0], [96.973503, 21.0], [101.793297, 14.0], [108.089203, 15.0], [115.002998, 85.0], [124.0065, 78.0], [134.046494, 56.0], [135.050293, 30.0], [168.990005, 147.0], [173.024002, 14.0], [175.024506, 169.0], [181.965393, 34.0], [219.207108, 15.0], [223.515396, 16.0], [232.900696, 21.0], [247.985901, 14.0], [311.890686, 15.0], [345.072601, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylpiperidine-2,6-dione (delta mass: 30.0106 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "156.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349307", "EXTRACTSCAN": "27768", "SCANS": "27768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9600000000-0692d51ed392e1bac1ec"}, "peaks": [[58.0061, 151.0], [59.013699, 46.0], [69.833, 13.0], [71.014, 193.0], [72.045799, 13.0], [75.648499, 14.0], [79.957397, 50.0], [80.965401, 19.0], [84.0457, 999.0], [94.030098, 24.0], [96.045502, 27.0], [111.009003, 27.0], [111.020103, 75.0], [112.023697, 286.0], [126.056198, 52.0], [128.071701, 28.0], [138.056198, 14.0], [143.598099, 16.0], [154.050903, 18.0], [155.979797, 21.0], [156.051697, 28.0], [156.066605, 597.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 373.2462 Da; putative annotation: N/A; putative formula: C19H35NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "552.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349308", "EXTRACTSCAN": "27769", "SCANS": "27769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9501040000-47ede4190aad7d97454d"}, "peaks": [[55.017899, 69.0], [56.587799, 17.0], [56.590801, 41.0], [57.0336, 34.0], [59.0098, 12.0], [59.012901, 566.0], [59.015999, 12.0], [71.013, 396.0], [72.992203, 22.0], [73.028702, 129.0], [83.0131, 77.0], [85.0289, 214.0], [85.033798, 15.0], [87.008202, 24.0], [89.023804, 237.0], [89.029297, 12.0], [95.013397, 28.0], [97.0289, 18.0], [99.008301, 61.0], [101.017303, 19.0], [101.018997, 11.0], [101.024002, 611.0], [101.030899, 15.0], [113.016403, 11.0], [113.0242, 221.0], [113.031601, 11.0], [119.034798, 98.0], [120.917603, 10.0], [125.0243, 12.0], [131.035294, 19.0], [143.034393, 41.0], [159.029999, 18.0], [161.045395, 155.0], [179.055801, 59.0], [347.243408, 328.0], [509.296112, 999.0], [509.356689, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 672.6188 Da; putative annotation: N/A; putative formula: C44H76N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.675000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349309", "EXTRACTSCAN": "27770", "SCANS": "27770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2300000090-6b1f13e4a5503c6f407a"}, "peaks": [[59.012798, 73.0], [71.012604, 54.0], [73.368797, 13.0], [89.023499, 157.0], [101.023598, 86.0], [113.023598, 45.0], [119.034103, 81.0], [143.034393, 21.0], [161.045197, 62.0], [179.055801, 110.0], [612.99353, 10.0], [646.612488, 42.0], [671.62207, 19.0], [724.200012, 15.0], [808.668884, 999.0], [851.688293, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Rha-7-Rha Quercetin (NMR) - 38.1163eV (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_56_Col_FR_6h_5ul_ddms2:scan:3035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349310", "EXTRACTSCAN": "27771", "SCANS": "27771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0290200000-35a26f24538bf0cd9848"}, "peaks": [[65.002197, 27.0], [83.012703, 18.0], [91.0177, 11.0], [93.033302, 21.0], [100.315399, 11.0], [100.954002, 11.0], [107.012604, 24.0], [117.033203, 80.0], [141.033203, 14.0], [143.048798, 15.0], [146.155807, 12.0], [146.609299, 11.0], [151.002502, 46.0], [154.041107, 17.0], [155.048996, 36.0], [155.8004, 12.0], [159.043594, 54.0], [161.022995, 12.0], [163.002594, 12.0], [165.969498, 14.0], [171.044006, 26.0], [173.023407, 19.0], [181.068695, 11.0], [182.036407, 35.0], [183.044006, 157.0], [185.023407, 23.0], [187.0392, 16.0], [199.039093, 15.0], [211.039307, 48.0], [213.054596, 16.0], [227.033997, 117.0], [250.103104, 15.0], [255.0289, 518.0], [257.045105, 13.0], [271.626709, 12.0], [272.019012, 11.0], [277.955688, 12.0], [283.023987, 999.0], [284.031586, 84.0], [285.039795, 810.0], [307.021912, 22.0], [325.019287, 13.0], [352.005707, 13.0], [373.569702, 13.0], [430.088989, 290.0], [431.096893, 289.0], [447.091888, 220.0], [593.150574, 61.0], [626.768494, 13.0], [656.692505, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 4,6-dihydroxy-2,3-dimethylbenzoate (delta mass: 340.1317 Da; putative annotation: N/A; putative formula: C12H26N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5_neg:scan:2669", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349311", "EXTRACTSCAN": "27772", "SCANS": "27772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-1900010000-c2eea9acc00b41fe738a"}, "peaks": [[52.172901, 17.0], [55.549999, 18.0], [57.033401, 19.0], [57.3018, 18.0], [59.012901, 26.0], [60.986099, 18.0], [61.987598, 19.0], [66.951698, 19.0], [68.994904, 38.0], [73.028397, 27.0], [74.838699, 17.0], [87.429703, 18.0], [95.734001, 16.0], [112.984398, 88.0], [117.0327, 18.0], [119.049202, 531.0], [119.743202, 17.0], [120.052803, 36.0], [121.028801, 35.0], [136.016495, 41.0], [136.0513, 21.0], [145.028702, 164.0], [146.0354, 27.0], [151.038803, 88.0], [161.024399, 18.0], [163.039307, 999.0], [164.042999, 101.0], [177.054001, 86.0], [204.373703, 21.0], [208.3311, 22.0], [217.561096, 133.0], [294.088409, 26.0], [303.296906, 31.0], [309.112915, 22.0], [318.073486, 20.0], [333.207794, 38.0], [351.215912, 22.0], [357.135712, 25.0], [406.564911, 18.0], [503.169495, 93.0], [504.174194, 46.0], [507.595306, 22.0], [523.58667, 23.0], [535.197021, 44.0], [535.328674, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 40.0 eV (delta mass: 386.1382 Da; putative annotation: N/A; putative formula: C21H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096999_n:scan:1002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349312", "EXTRACTSCAN": "27773", "SCANS": "27773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-8936210000-b947c32eab8920e0c9d5"}, "peaks": [[56.4734, 96.0], [59.012501, 999.0], [59.2896, 87.0], [63.0163, 101.0], [71.012398, 522.0], [73.028198, 175.0], [85.028, 240.0], [89.023102, 661.0], [90.1054, 117.0], [101.022903, 368.0], [113.023399, 194.0], [119.033997, 158.0], [120.747398, 115.0], [121.028297, 871.0], [125.0448, 124.0], [139.185501, 102.0], [162.488495, 112.0], [181.050003, 390.0], [183.028397, 126.0], [192.041794, 103.0], [195.065796, 132.0], [197.045105, 545.0], [209.046005, 197.0], [210.052994, 320.0], [211.9133, 127.0], [224.069107, 201.0], [225.076904, 489.0], [334.331909, 134.0], [341.090302, 402.0], [344.126892, 199.0], [345.135712, 402.0], [359.151398, 730.0], [387.14679, 268.0], [389.163605, 188.0], [403.139191, 137.0], [404.145111, 326.0], [405.147003, 342.0], [407.253906, 122.0], [472.843201, 131.0], [521.21167, 584.0], [538.973022, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 448.1373 Da; putative annotation: N/A; putative formula: C17H21N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349313", "EXTRACTSCAN": "27774", "SCANS": "27774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5901000000-22351513444c8355815d"}, "peaks": [[59.012402, 169.0], [81.106102, 65.0], [85.028, 281.0], [86.111099, 63.0], [87.007301, 101.0], [91.805603, 90.0], [95.0121, 121.0], [99.006897, 93.0], [113.023003, 467.0], [126.431999, 83.0], [135.0439, 999.0], [173.717407, 72.0], [175.023407, 87.0], [311.077087, 232.0], [353.18631, 79.0], [432.718811, 76.0], [619.801514, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 601.484 Da; putative annotation: N/A; putative formula: C34H68NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "780.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P8_NEG:scan:7580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349314", "EXTRACTSCAN": "27775", "SCANS": "27775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5200000900-7e93216b29fa7ccd9f7c"}, "peaks": [[59.0126, 323.0], [60.557499, 37.0], [62.285, 41.0], [63.663101, 38.0], [66.462196, 35.0], [68.5196, 33.0], [71.012398, 135.0], [71.355904, 37.0], [80.915604, 59.0], [82.731201, 38.0], [89.023003, 116.0], [101.0233, 45.0], [112.560097, 40.0], [113.023003, 62.0], [115.918999, 41.0], [119.033302, 46.0], [139.145203, 39.0], [179.055298, 68.0], [216.895798, 34.0], [261.499695, 41.0], [341.16861, 42.0], [383.75119, 42.0], [564.497375, 157.0], [744.445129, 36.0], [744.563171, 999.0], [745.564575, 75.0], [780.538574, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dihydroxybenzene-1,2-dicarboxylic acid (delta mass: 124.1253 Da; putative annotation: N/A; putative formula: C9H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5F_neg:scan:1530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349315", "EXTRACTSCAN": "27776", "SCANS": "27776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-2192000000-d5c9a7fec1526ac16309"}, "peaks": [[50.676601, 46.0], [57.0336, 152.0], [58.028801, 45.0], [59.012798, 96.0], [68.994698, 77.0], [71.012703, 63.0], [72.991997, 67.0], [83.049103, 84.0], [87.007698, 88.0], [99.007797, 136.0], [112.984596, 162.0], [123.043701, 66.0], [178.992203, 77.0], [191.143204, 53.0], [192.988205, 52.0], [198.998199, 176.0], [207.902298, 49.0], [215.142593, 63.0], [217.1586, 61.0], [219.005005, 104.0], [220.076508, 129.0], [221.115295, 44.0], [223.132599, 199.0], [233.154404, 615.0], [234.156906, 91.0], [235.133102, 81.0], [235.170197, 214.0], [259.132996, 99.0], [259.165985, 47.0], [261.14859, 164.0], [262.155304, 43.0], [277.144714, 999.0], [277.1763, 61.0], [278.147705, 136.0], [279.127289, 71.0], [279.159698, 380.0], [279.194, 88.0], [300.630188, 49.0], [305.140106, 260.0], [306.143005, 40.0], [321.134003, 528.0], [321.171997, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 242.188 Da; putative annotation: N/A; putative formula: C14H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_A2_281:scan:1835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349316", "EXTRACTSCAN": "27777", "SCANS": "27777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kfx-9402000000-890daf1e434ae1050f97"}, "peaks": [[50.798302, 53.0], [53.433102, 51.0], [55.0182, 65.0], [56.234001, 53.0], [59.0131, 999.0], [71.013199, 673.0], [73.0289, 270.0], [82.756699, 63.0], [83.0131, 77.0], [85.028999, 112.0], [86.0009, 70.0], [86.625397, 63.0], [89.023903, 214.0], [91.039597, 676.0], [92.738899, 57.0], [99.008301, 148.0], [100.611801, 63.0], [101.0242, 926.0], [113.023804, 98.0], [115.614899, 80.0], [125.0242, 155.0], [133.050903, 126.0], [151.2267, 67.0], [157.050903, 78.0], [162.963104, 82.0], [175.060898, 105.0], [211.148102, 68.0], [250.037201, 77.0], [319.214111, 149.0], [333.262695, 107.0], [349.637909, 88.0], [393.250214, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 87.9712 Da; putative annotation: N/A; putative formula: C2HO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:311_1mgmL_neg:scan:1076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349317", "EXTRACTSCAN": "27778", "SCANS": "27778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190000000-0592b29a07e7f94d885e"}, "peaks": [[76.961197, 14.0], [89.051903, 13.0], [103.918999, 22.0], [195.0112, 41.0], [197.0271, 31.0], [199.042801, 53.0], [221.474792, 60.0], [239.000702, 23.0], [241.016098, 101.0], [243.008194, 21.0], [243.032303, 999.0], [274.149506, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 51.069 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:9_b1t1_double_KO:scan:3034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349318", "EXTRACTSCAN": "27779", "SCANS": "27779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1190000000-d9d87647f077424dc1d5"}, "peaks": [[50.0639, 87.0], [51.357201, 88.0], [94.547798, 89.0], [112.054298, 120.0], [113.687103, 97.0], [154.299194, 95.0], [211.131607, 95.0], [213.370697, 100.0], [235.181702, 999.0], [235.433899, 109.0], [279.12851, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 372.1561 Da; putative annotation: N/A; putative formula: C25H26O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098375_n:scan:1062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349319", "EXTRACTSCAN": "27780", "SCANS": "27780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-8804970000-ad30dd37cac57e720cc1"}, "peaks": [[59.012402, 306.0], [69.417099, 35.0], [71.012299, 194.0], [73.027901, 144.0], [79.619003, 37.0], [85.028, 72.0], [87.007599, 38.0], [89.023003, 220.0], [101.022903, 159.0], [113.022903, 79.0], [118.275398, 33.0], [119.033302, 44.0], [138.031097, 44.0], [144.396606, 36.0], [144.5401, 36.0], [151.039093, 157.0], [155.106796, 41.0], [179.055206, 66.0], [189.111801, 291.0], [197.045303, 77.0], [197.081406, 45.0], [201.005997, 45.0], [217.107605, 85.0], [301.109589, 55.0], [326.116699, 72.0], [329.140686, 71.0], [341.087891, 89.0], [341.139313, 215.0], [371.110809, 46.0], [389.161804, 56.0], [398.026703, 44.0], [402.325989, 37.0], [476.168213, 75.0], [488.171204, 62.0], [491.192902, 999.0], [503.124908, 55.0], [503.192688, 763.0], [521.202881, 208.0], [613.648621, 43.0], [644.666626, 42.0], [673.968811, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 62.0004 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349320", "EXTRACTSCAN": "27781", "SCANS": "27781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1900000000-7e7a96b67766dcc3051a"}, "peaks": [[79.022003, 36.0], [83.013496, 172.0], [84.045303, 154.0], [95.039001, 37.0], [98.024399, 87.0], [100.0401, 75.0], [101.024399, 50.0], [108.045303, 50.0], [110.025002, 56.0], [121.5327, 37.0], [123.2808, 37.0], [124.040298, 69.0], [126.055901, 69.0], [126.100502, 91.0], [128.0354, 999.0], [132.868301, 42.0], [134.865799, 189.0], [152.035294, 208.0], [169.8349, 41.0], [170.046402, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 317.1833 Da; putative annotation: N/A; putative formula: C15H27NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F9_714:scan:1415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349321", "EXTRACTSCAN": "27782", "SCANS": "27782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9510300000-699dcfea6072dab38424"}, "peaks": [[50.361, 90.0], [59.012901, 867.0], [71.013199, 402.0], [72.326103, 92.0], [72.7183, 95.0], [73.135002, 100.0], [77.9338, 103.0], [85.007103, 98.0], [85.0289, 198.0], [89.023903, 595.0], [101.023804, 590.0], [104.276299, 117.0], [113.024002, 276.0], [114.446297, 111.0], [115.723, 104.0], [119.034897, 197.0], [136.751694, 103.0], [179.056, 140.0], [186.3517, 111.0], [217.302902, 111.0], [246.761093, 121.0], [291.181885, 129.0], [292.709808, 116.0], [453.233398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pantethine (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:17:scan:1919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349322", "EXTRACTSCAN": "27783", "SCANS": "27783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-1960000000-27e1c9875acfa7e31c76"}, "peaks": [[59.012798, 126.0], [69.029198, 14.0], [70.028702, 59.0], [71.012802, 17.0], [71.049103, 55.0], [74.005997, 46.0], [74.501404, 13.0], [82.028801, 15.0], [83.524498, 11.0], [87.055603, 15.0], [91.063004, 12.0], [99.044098, 17.0], [110.006104, 20.0], [111.055397, 23.0], [116.016502, 78.0], [116.070999, 35.0], [126.001099, 11.0], [128.016693, 568.0], [128.070801, 147.0], [129.055603, 17.0], [130.032196, 212.0], [135.854294, 13.0], [142.729904, 12.0], [145.043396, 81.0], [146.081604, 999.0], [147.059494, 54.0], [154.473297, 13.0], [187.054199, 16.0], [193.529007, 12.0], [199.1091, 20.0], [217.119202, 213.0], [217.951904, 11.0], [229.1017, 14.0], [257.097107, 94.0], [259.112213, 54.0], [275.107605, 650.0], [277.123108, 621.0], [317.118408, 195.0], [319.133606, 35.0], [345.369904, 14.0], [389.250305, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 172.036 Da; putative annotation: N/A; putative formula: C4N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_13:scan:3084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349323", "EXTRACTSCAN": "27784", "SCANS": "27784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9300000000-5e551e8b658fbeb4fcc5"}, "peaks": [[58.962002, 168.0], [59.012299, 999.0], [59.653599, 148.0], [60.934601, 162.0], [62.769699, 152.0], [69.172401, 135.0], [71.012199, 566.0], [73.1343, 146.0], [74.539001, 134.0], [84.269897, 151.0], [89.022903, 961.0], [101.022697, 320.0], [119.033096, 195.0], [134.614502, 152.0], [146.667999, 153.0], [149.001007, 149.0], [149.194901, 156.0], [149.582504, 171.0], [172.383102, 149.0], [179.055893, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 72.0951 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349324", "EXTRACTSCAN": "27785", "SCANS": "27785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9500000000-ba08533aed6a3afb0b44"}, "peaks": [[59.012798, 999.0], [61.987301, 22.0], [69.0336, 16.0], [71.012802, 285.0], [73.028503, 445.0], [75.007698, 26.0], [83.012802, 95.0], [85.028503, 41.0], [87.007698, 23.0], [89.017097, 12.0], [89.023399, 396.0], [95.012703, 18.0], [97.028503, 11.0], [99.007797, 35.0], [101.023399, 517.0], [110.071503, 27.0], [113.014198, 14.0], [113.023399, 313.0], [119.0336, 38.0], [125.023804, 17.0], [129.018295, 61.0], [131.033905, 99.0], [135.030502, 42.0], [143.033997, 24.0], [149.044601, 17.0], [154.0616, 25.0], [155.034195, 17.0], [159.029602, 17.0], [161.044907, 51.0], [167.021698, 14.0], [169.097305, 11.0], [177.039902, 101.0], [223.155701, 37.0], [267.074585, 57.0], [267.109192, 18.0], [267.145294, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 175.0946 Da; putative annotation: N/A; putative formula: C8H18NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:5846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349325", "EXTRACTSCAN": "27786", "SCANS": "27786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-fd1481c661cfce15fc19"}, "peaks": [[58.005501, 60.0], [59.013, 76.0], [59.013199, 133.0], [59.013401, 181.0], [59.013599, 151.0], [59.013802, 90.0], [71.012703, 93.0], [71.012901, 303.0], [71.013199, 597.0], [71.013496, 898.0], [71.013802, 853.0], [71.014099, 534.0], [71.014397, 238.0], [71.014603, 57.0], [72.991997, 164.0], [72.992302, 461.0], [72.992599, 781.0], [72.992897, 999.0], [72.993202, 765.0], [72.9935, 442.0], [72.993797, 136.0], [75.0084, 58.0], [85.028503, 81.0], [85.0289, 169.0], [85.029297, 262.0], [85.029701, 270.0], [85.029999, 177.0], [85.030403, 88.0], [89.023903, 97.0], [89.0243, 145.0], [89.024696, 132.0], [89.025101, 81.0], [101.023903, 89.0], [101.024399, 117.0], [101.024902, 91.0], [103.003098, 67.0], [103.003601, 101.0], [103.004097, 96.0], [103.004601, 58.0], [113.022797, 57.0], [113.023399, 139.0], [113.023903, 230.0], [113.024498, 269.0], [113.025101, 192.0], [113.025597, 105.0], [193.033005, 77.0], [193.034195, 136.0], [193.035507, 182.0], [193.036804, 145.0], [193.037994, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Rha-7-Rha Quercetin (NMR) - 38.1163eV (delta mass: 35.9774 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_40_Col_FR_3h_5ul_ddms2:scan:3449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349326", "EXTRACTSCAN": "27787", "SCANS": "27787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2390300000-6f3488bfc2aefc2a1d68"}, "peaks": [[59.227402, 59.0], [65.051399, 82.0], [67.518303, 73.0], [67.817902, 70.0], [70.898201, 72.0], [73.363197, 68.0], [76.823196, 63.0], [80.352303, 61.0], [84.849197, 63.0], [98.108002, 67.0], [106.2537, 64.0], [120.715897, 75.0], [123.436302, 79.0], [125.006699, 69.0], [127.726097, 71.0], [128.066101, 62.0], [134.634003, 63.0], [146.899902, 70.0], [152.930099, 84.0], [153.751404, 68.0], [154.107605, 66.0], [157.482101, 66.0], [157.766205, 79.0], [183.044098, 170.0], [211.038895, 79.0], [216.451797, 76.0], [216.458801, 250.0], [227.034195, 150.0], [255.028793, 533.0], [283.0242, 999.0], [284.031403, 107.0], [285.039703, 705.0], [321.236786, 66.0], [340.968414, 71.0], [430.088898, 380.0], [431.096588, 347.0], [447.091187, 337.0], [479.995605, 69.0], [566.22522, 76.0], [593.150696, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 267.9821 Da; putative annotation: N/A; putative formula: C6H8N2O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "496.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_ce_neg_1_E:scan:3786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349327", "EXTRACTSCAN": "27788", "SCANS": "27788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9114000000-dfa2860fc3951e998782"}, "peaks": [[59.012299, 78.0], [61.141499, 13.0], [61.9869, 99.0], [78.953003, 35.0], [78.957497, 999.0], [88.986603, 96.0], [96.968102, 668.0], [97.180099, 13.0], [103.438599, 12.0], [111.018402, 125.0], [119.015701, 22.0], [138.979294, 73.0], [150.979599, 74.0], [158.887207, 17.0], [169.978806, 14.0], [192.990005, 26.0], [211.001007, 173.0], [280.022003, 109.0], [299.771088, 15.0], [323.028595, 984.0], [324.031097, 34.0], [358.388306, 16.0], [370.869904, 29.0], [400.237915, 25.0], [401.270905, 19.0], [419.281006, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 208.0321 Da; putative annotation: N/A; putative formula: C9H10N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:3601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349328", "EXTRACTSCAN": "27789", "SCANS": "27789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx0-3903000000-598a836ecd012e762698"}, "peaks": [[57.0331, 17.0], [59.012402, 189.0], [68.994102, 32.0], [71.012299, 114.0], [72.991501, 20.0], [74.989304, 31.0], [75.007103, 68.0], [78.957497, 19.0], [85.027901, 234.0], [86.989098, 35.0], [87.007004, 34.0], [89.022697, 26.0], [90.000099, 11.0], [92.9263, 27.0], [95.012497, 83.0], [97.027802, 21.0], [99.007004, 106.0], [103.002098, 59.0], [112.983803, 142.0], [113.022697, 665.0], [115.001801, 31.0], [117.017799, 51.0], [120.994797, 69.0], [125.022697, 244.0], [128.999207, 10.0], [129.017197, 28.0], [134.045395, 999.0], [135.029297, 34.0], [144.064804, 13.0], [157.0121, 14.0], [175.022995, 146.0], [176.037003, 28.0], [188.036896, 44.0], [217.001099, 17.0], [219.003296, 13.0], [223.037201, 21.0], [242.032806, 23.0], [248.058197, 27.0], [261.08429, 15.0], [267.071991, 13.0], [301.053314, 615.0], [322.997986, 11.0], [323.035095, 55.0], [339.096497, 12.0], [348.136414, 27.0], [383.022491, 16.0], [383.114197, 199.0], [383.176208, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Corilagin (delta mass: 304.0218 Da; putative annotation: N/A; putative formula: C14H8O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_MS3:scan:6555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349329", "EXTRACTSCAN": "27790", "SCANS": "27790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0015511900-24a09bb44a6095c8682d"}, "peaks": [[275.018799, 126.0], [283.995392, 22.0], [293.028595, 11.0], [295.045013, 29.0], [299.990387, 27.0], [300.997986, 999.0], [302.00119, 49.0], [313.055603, 124.0], [419.061005, 221.0], [421.076904, 92.0], [445.041107, 18.0], [447.056885, 14.0], [463.051788, 17.0], [465.066498, 601.0], [466.070496, 40.0], [483.076904, 64.0], [553.060303, 13.0], [571.072327, 58.0], [589.08252, 107.0], [590.086487, 16.0], [597.049316, 14.0], [599.067322, 84.0], [615.062317, 54.0], [617.076721, 90.0], [635.088013, 89.0], [723.080872, 16.0], [741.092773, 315.0], [742.096619, 31.0], [749.05957, 11.0], [767.071716, 858.0], [768.075073, 89.0], [769.087097, 18.0], [785.082581, 400.0], [786.085022, 45.0], [893.1026, 105.0], [894.107727, 12.0], [919.076172, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dihydroxybenzene-1,2-dicarboxylic acid (delta mass: 42.0829 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El15644_7:scan:600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349330", "EXTRACTSCAN": "27791", "SCANS": "27791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-1930000000-403750d24784cfe56cdd"}, "peaks": [[50.040298, 22.0], [51.2066, 21.0], [52.6245, 20.0], [56.216202, 21.0], [64.548103, 21.0], [71.049202, 30.0], [74.023598, 245.0], [83.049004, 68.0], [96.958801, 58.0], [108.989403, 38.0], [109.934402, 20.0], [112.984001, 37.0], [119.9114, 24.0], [132.989594, 56.0], [144.8694, 24.0], [151.111694, 524.0], [152.115601, 35.0], [153.376099, 21.0], [154.992004, 111.0], [155.010696, 31.0], [156.658493, 21.0], [170.986603, 146.0], [171.000702, 28.0], [174.997894, 61.0], [177.091095, 47.0], [178.991302, 87.0], [181.897095, 48.0], [183.911102, 55.0], [190.992203, 98.0], [195.1017, 999.0], [195.117798, 17.0], [195.134293, 28.0], [196.104507, 88.0], [198.980301, 107.0], [198.998703, 122.0], [201.921402, 25.0], [218.985504, 108.0], [219.008102, 42.0], [221.079895, 42.0], [238.992096, 227.0], [239.065704, 89.0], [239.091003, 456.0], [239.164505, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 341.1238 Da; putative annotation: N/A; putative formula: C23H19NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349331", "EXTRACTSCAN": "27792", "SCANS": "27792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1903120000-569a70d4e588d5987f36"}, "peaks": [[83.3349, 64.0], [86.197899, 69.0], [95.527802, 76.0], [101.0242, 197.0], [110.8591, 66.0], [134.569, 77.0], [143.035294, 99.0], [161.045502, 999.0], [179.055496, 340.0], [281.087494, 128.0], [300.601501, 91.0], [325.489014, 83.0], [341.108704, 157.0], [367.27121, 74.0], [383.120605, 325.0], [425.131104, 114.0], [443.142487, 111.0], [539.137329, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 108.2374 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:6251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349332", "EXTRACTSCAN": "27793", "SCANS": "27793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-8940000000-efef479597b33d7b61cb"}, "peaks": [[55.017601, 12.0], [57.0331, 47.0], [59.012299, 434.0], [59.021099, 12.0], [68.996597, 12.0], [71.012299, 116.0], [72.9916, 38.0], [73.027901, 16.0], [74.023102, 37.0], [75.007202, 226.0], [78.957497, 36.0], [83.012398, 16.0], [85.027901, 493.0], [87.007103, 97.0], [89.022697, 75.0], [95.012199, 153.0], [99.007103, 201.0], [99.014297, 11.0], [101.022903, 13.0], [103.002098, 69.0], [107.0485, 492.0], [111.007202, 17.0], [113.022697, 999.0], [114.026299, 22.0], [115.002197, 49.0], [117.017502, 108.0], [118.967796, 35.0], [129.017502, 87.0], [157.012497, 35.0], [175.022903, 154.0], [200.9543, 59.0], [201.023499, 106.0], [202.026398, 15.0], [204.028702, 20.0], [220.133698, 27.0], [265.070312, 23.0], [283.080414, 287.0], [283.189514, 27.0], [283.262085, 371.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 288.1996 Da; putative annotation: N/A; putative formula: C13H30N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060121:scan:1649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349333", "EXTRACTSCAN": "27794", "SCANS": "27794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0401900000-144a1506a49396bfae13"}, "peaks": [[126.674797, 20.0], [131.066803, 22.0], [131.400101, 25.0], [131.4216, 34.0], [131.470596, 51.0], [131.478104, 76.0], [131.484802, 131.0], [131.496307, 58.0], [131.501801, 83.0], [131.511002, 43.0], [131.514404, 38.0], [131.524994, 33.0], [131.600403, 26.0], [133.156906, 22.0], [154.719498, 26.0], [157.013397, 27.0], [175.023499, 30.0], [181.540604, 21.0], [287.201385, 62.0], [310.402496, 22.0], [324.498199, 23.0], [334.468689, 21.0], [359.222992, 31.0], [363.216705, 73.0], [364.219788, 20.0], [370.596405, 28.0], [375.216797, 44.0], [389.152802, 23.0], [405.228088, 64.0], [411.50531, 22.0], [421.222198, 139.0], [422.222687, 31.0], [451.23349, 151.0], [462.731598, 25.0], [463.233093, 999.0], [464.236511, 217.0], [472.509308, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 256.9844 Da; putative annotation: N/A; putative formula: C9H11NP4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:10955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349334", "EXTRACTSCAN": "27795", "SCANS": "27795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-2019000000-c794be557b511f9f5e2c"}, "peaks": [[61.988098, 29.0], [70.0998, 72.0], [71.013901, 22.0], [73.6408, 16.0], [81.034302, 17.0], [89.024399, 436.0], [95.013901, 23.0], [121.029404, 68.0], [130.529495, 19.0], [165.019302, 26.0], [171.756607, 17.0], [217.967499, 21.0], [227.987198, 30.0], [229.967407, 28.0], [245.9608, 21.0], [255.983398, 57.0], [269.508514, 20.0], [269.961395, 21.0], [273.992889, 21.0], [311.969513, 93.0], [313.072113, 25.0], [315.967102, 29.0], [326.996307, 53.0], [338.961395, 23.0], [339.966095, 172.0], [340.970093, 33.0], [345.01001, 26.0], [352.996613, 39.0], [353.995789, 38.0], [354.990692, 999.0], [355.994293, 157.0], [373.000885, 41.0], [386.98291, 42.0], [397.224304, 28.0], [398.982788, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP015513 2-Hydroxyphenylacetic acid|2-(2-hydroxyphenyl)acetic acid (delta mass: 97.0158 Da; putative annotation: N/A; putative formula: C4H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:1854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349335", "EXTRACTSCAN": "27796", "SCANS": "27796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugi-2920000000-4cfbae10c3eee9fdae05"}, "peaks": [[84.0476, 396.0], [91.018501, 71.0], [92.050499, 228.0], [93.0364, 158.0], [94.028198, 87.0], [104.044601, 30.0], [105.030197, 31.0], [106.030899, 231.0], [106.065498, 77.0], [108.042099, 224.0], [116.070503, 64.0], [119.015602, 65.0], [120.0457, 303.0], [120.081299, 25.0], [121.033897, 33.0], [122.063301, 140.0], [131.051804, 17.0], [132.0448, 94.0], [133.029602, 69.0], [133.067902, 52.0], [134.022003, 104.0], [134.040802, 35.0], [134.064804, 164.0], [135.034195, 35.0], [136.035202, 35.0], [143.049606, 18.0], [144.043106, 36.0], [146.026199, 27.0], [146.061096, 189.0], [147.039795, 91.0], [148.038803, 82.0], [148.051804, 73.0], [148.077499, 145.0], [150.056595, 55.0], [158.063095, 56.0], [158.078796, 84.0], [160.039795, 113.0], [160.079102, 38.0], [161.049393, 114.0], [162.052094, 95.0], [176.070801, 505.0], [186.054901, 92.0], [204.066101, 999.0], [248.084106, 47.0], [248.094193, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-HYDROXY-3-METHYLBENZOIC ACID (delta mass: 87.9796 Da; putative annotation: N/A; putative formula: C2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run732:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349336", "EXTRACTSCAN": "27797", "SCANS": "27797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0930000000-545dc2d464d78bf61647"}, "peaks": [[92.026802, 11.0], [108.021698, 166.0], [123.045403, 12.0], [136.016602, 999.0], [136.022797, 20.0], [136.025696, 20.0], [151.0401, 73.0], [152.011597, 60.0], [167.035004, 587.0], [173.5, 22.0], [180.0065, 81.0], [195.029907, 250.0], [202.078796, 170.0], [202.095901, 35.0], [202.100601, 23.0], [239.019806, 654.0], [239.077301, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 47.9236 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_B_2_NEG_C18:scan:6271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349337", "EXTRACTSCAN": "27798", "SCANS": "27798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9200000000-88c90e611242ab8ff26a"}, "peaks": [[52.596199, 51.0], [55.0186, 93.0], [57.0341, 67.0], [59.013599, 999.0], [61.9883, 136.0], [68.0989, 59.0], [68.995697, 67.0], [71.013603, 785.0], [73.029297, 210.0], [77.403, 56.0], [81.6903, 46.0], [83.013702, 62.0], [85.029297, 82.0], [89.0242, 325.0], [92.993599, 229.0], [96.0215, 55.0], [101.0243, 279.0], [113.024498, 74.0], [115.039398, 57.0], [136.983704, 125.0], [137.001999, 66.0], [152.917603, 298.0], [161.125107, 60.0], [181.072098, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aurantio-obtusin (delta mass: 22.1536 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349338", "EXTRACTSCAN": "27799", "SCANS": "27799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1089000000-df3ddcc5c4066914ea3c"}, "peaks": [[59.009899, 11.0], [79.952103, 29.0], [94.9758, 110.0], [96.956902, 11.0], [227.034607, 41.0], [255.229599, 11.0], [271.026398, 81.0], [299.015503, 999.0], [313.033295, 38.0], [314.046112, 449.0], [329.062714, 156.0], [333.205688, 14.0], [351.215912, 488.0], [351.331787, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 85.2171 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Da.gl._1-D,4_01_16788:scan:2014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349339", "EXTRACTSCAN": "27800", "SCANS": "27800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1590000000-c829931f3f999d57d37b"}, "peaks": [[53.6521, 133.0], [60.168201, 108.0], [61.181099, 150.0], [110.397598, 83.0], [114.264397, 121.0], [115.326103, 112.0], [126.021202, 154.0], [136.252594, 200.0], [165.887497, 83.0], [169.371902, 100.0], [177.941605, 158.0], [179.212006, 83.0], [183.184601, 133.0], [192.058197, 279.0], [206.092697, 175.0], [217.872299, 129.0], [219.172501, 999.0], [220.178894, 212.0], [245.390305, 92.0], [263.161896, 778.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 910.4754 Da; putative annotation: N/A; putative formula: C53H58N12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349340", "EXTRACTSCAN": "27801", "SCANS": "27801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9510005000-a261aee2361bee694795"}, "peaks": [[52.144402, 55.0], [59.013, 582.0], [65.109703, 65.0], [71.009804, 62.0], [71.013199, 370.0], [72.9925, 67.0], [78.075203, 70.0], [85.028801, 133.0], [86.761902, 66.0], [89.024002, 301.0], [101.0242, 458.0], [113.0242, 192.0], [119.034798, 156.0], [136.470306, 71.0], [143.034897, 80.0], [179.056, 91.0], [194.434204, 68.0], [205.005203, 81.0], [214.905304, 73.0], [225.126007, 66.0], [270.497406, 75.0], [303.118408, 70.0], [588.606079, 74.0], [615.28717, 999.0], [730.576294, 70.0], [775.732422, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Debromohymenialdisine (delta mass: 244.0978 Da; putative annotation: N/A; putative formula: C10H17N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S3_W1:scan:1266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349341", "EXTRACTSCAN": "27802", "SCANS": "27802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0290000000-7fed35d64e0ec0a3f9dc"}, "peaks": [[66.035103, 45.0], [80.966003, 25.0], [110.025398, 214.0], [111.019699, 39.0], [111.023697, 20.0], [111.033997, 20.0], [123.0317, 41.0], [128.071594, 21.0], [140.033096, 121.0], [140.056, 22.0], [141.037903, 44.0], [152.034103, 97.0], [153.039505, 57.0], [154.027802, 46.0], [154.036499, 35.0], [156.106506, 151.0], [172.061707, 12.0], [198.115097, 26.0], [199.0625, 59.0], [199.447403, 65.0], [200.058197, 216.0], [200.0755, 144.0], [200.091995, 85.0], [201.059296, 125.0], [211.029999, 67.0], [226.072998, 56.0], [229.043503, 70.0], [234.069199, 85.0], [243.064697, 893.0], [244.005997, 14.0], [244.033096, 145.0], [244.066895, 999.0], [244.099899, 65.0], [244.120804, 348.0], [244.155899, 72.0], [488.247498, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 251.8107 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.867000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097140_n:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349342", "EXTRACTSCAN": "27803", "SCANS": "27803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9510000000-f57debc5d197bb343d60"}, "peaks": [[59.012402, 110.0], [71.012299, 121.0], [72.991302, 13.0], [73.028, 104.0], [75.007202, 28.0], [83.012299, 28.0], [85.027901, 22.0], [87.0075, 40.0], [88.002403, 10.0], [89.022903, 999.0], [92.926399, 16.0], [96.958603, 89.0], [97.028, 71.0], [101.023003, 198.0], [104.033897, 34.0], [105.017899, 23.0], [111.007202, 11.0], [113.023003, 102.0], [115.0383, 19.0], [118.049797, 23.0], [119.0336, 118.0], [128.034195, 13.0], [131.033707, 18.0], [133.011993, 11.0], [143.033798, 39.0], [161.044403, 173.0], [176.899307, 12.0], [179.055099, 111.0], [186.928299, 11.0], [191.0186, 13.0], [221.065994, 128.0], [228.926895, 13.0], [250.921204, 15.0], [254.854904, 21.0], [260.875702, 18.0], [278.912811, 12.0], [294.893585, 31.0], [341.110596, 24.0], [357.10611, 11.0], [362.985413, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-HYDROXYHEXANEDIOIC ACID (delta mass: 54.0452 Da; putative annotation: N/A; putative formula: C4H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-rf:scan:4998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349343", "EXTRACTSCAN": "27804", "SCANS": "27804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-7900000000-b95ccf6e3d88b588bbfa"}, "peaks": [[43.017899, 231.0], [44.0145, 99.0], [55.0172, 121.0], [57.0359, 99.0], [58.0047, 99.0], [59.009899, 999.0], [61.982899, 351.0], [65.016502, 99.0], [67.015999, 99.0], [69.033997, 99.0], [71.012001, 121.0], [72.960403, 99.0], [79.958298, 99.0], [82.037697, 99.0], [83.046402, 121.0], [85.024002, 99.0], [87.041901, 99.0], [89.007797, 99.0], [90.004997, 99.0], [90.964897, 99.0], [93.024597, 121.0], [95.0196, 121.0], [97.009499, 99.0], [100.077301, 99.0], [109.0662, 121.0], [116.944298, 121.0], [125.095596, 834.0], [126.348396, 99.0], [127.0317, 121.0], [131.048294, 99.0], [135.001694, 99.0], [136.935501, 99.0], [141.089493, 99.0], [143.041, 99.0], [144.012497, 99.0], [145.109207, 99.0], [151.036301, 99.0], [152.041504, 99.0], [153.091705, 351.0], [154.944, 99.0], [159.068207, 99.0], [161.002502, 99.0], [167.066406, 99.0], [168.017807, 99.0], [169.077896, 231.0], [171.099503, 351.0], [179.074997, 99.0], [188.038803, 99.0], [197.091202, 231.0], [215.038193, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 506.1651 Da; putative annotation: N/A; putative formula: C22H26N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096871_n:scan:823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349344", "EXTRACTSCAN": "27805", "SCANS": "27805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070j-9600100000-60dbb364bac8e9525d5d"}, "peaks": [[59.012299, 611.0], [71.012299, 676.0], [71.979301, 124.0], [89.022903, 999.0], [99.007401, 690.0], [101.023201, 281.0], [113.023003, 540.0], [115.334702, 130.0], [119.033501, 313.0], [124.448601, 157.0], [125.023201, 648.0], [131.034195, 181.0], [161.045105, 155.0], [411.446411, 176.0], [417.532288, 153.0], [435.167908, 162.0], [528.996582, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 219.9752 Da; putative annotation: N/A; putative formula: C10H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_1_C18neg:scan:3671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349345", "EXTRACTSCAN": "27806", "SCANS": "27806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-8910000000-0f51b3464129eb9175b4"}, "peaks": [[57.033298, 154.0], [59.012501, 768.0], [71.012497, 584.0], [72.991699, 197.0], [73.028, 77.0], [75.007401, 438.0], [79.955902, 119.0], [85.028, 977.0], [87.007301, 269.0], [89.022903, 198.0], [95.012398, 224.0], [99.007301, 303.0], [101.023003, 59.0], [103.001999, 145.0], [109.028198, 70.0], [113.023003, 999.0], [114.026604, 67.0], [115.002197, 95.0], [117.018204, 147.0], [123.043602, 70.0], [124.039299, 136.0], [125.023003, 115.0], [129.018005, 74.0], [132.044296, 99.0], [134.059799, 459.0], [135.043701, 70.0], [135.063507, 70.0], [137.0233, 76.0], [137.059692, 69.0], [139.039093, 67.0], [149.059402, 59.0], [165.054504, 70.0], [175.024506, 123.0], [178.049896, 762.0], [179.034393, 110.0], [179.053299, 62.0], [179.070404, 56.0], [180.042007, 147.0], [191.070496, 121.0], [193.034393, 66.0], [194.0578, 130.0], [195.064804, 99.0], [197.045303, 58.0], [205.049896, 56.0], [207.065704, 86.0], [212.001694, 329.0], [216.9216, 75.0], [221.045105, 75.0], [223.060394, 93.0], [235.060699, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 36.0938 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_108:scan:2679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349346", "EXTRACTSCAN": "27807", "SCANS": "27807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0019000000-55adf51ca790da342dca"}, "peaks": [[175.038895, 12.0], [203.201401, 17.0], [220.946396, 15.0], [229.199402, 21.0], [233.098007, 38.0], [250.036606, 27.0], [259.282288, 64.0], [263.031097, 17.0], [276.918793, 23.0], [284.200409, 28.0], [285.281403, 34.0], [289.219391, 74.0], [291.124298, 18.0], [294.948608, 48.0], [301.292511, 32.0], [302.976593, 24.0], [305.481598, 21.0], [307.129089, 14.0], [315.316803, 145.0], [327.087189, 35.0], [330.98291, 92.0], [332.420685, 34.0], [333.190399, 251.0], [339.095703, 58.0], [344.294403, 45.0], [345.187286, 100.0], [349.248901, 18.0], [353.195801, 97.0], [357.195709, 22.0], [358.19519, 12.0], [359.120911, 100.0], [361.201599, 13.0], [363.156494, 66.0], [374.205688, 31.0], [374.917908, 107.0], [376.326996, 17.0], [377.19809, 999.0], [383.267395, 61.0], [385.083313, 148.0], [388.036987, 17.0], [389.219299, 200.0], [391.200714, 15.0], [393.086304, 32.0], [394.282501, 61.0], [401.741302, 36.0], [403.151886, 260.0], [413.124603, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 638.4364 Da; putative annotation: N/A; putative formula: C32H58N6O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.498000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349347", "EXTRACTSCAN": "27808", "SCANS": "27808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4i-9570800070-0f199bde8fc513df60f8"}, "peaks": [[59.012501, 401.0], [60.143902, 28.0], [71.012398, 177.0], [72.991501, 46.0], [73.028, 114.0], [79.4646, 26.0], [85.028, 110.0], [89.022903, 192.0], [101.023102, 240.0], [103.038803, 184.0], [105.1605, 26.0], [107.482101, 25.0], [119.0336, 84.0], [127.038399, 27.0], [137.290802, 27.0], [163.060303, 72.0], [196.531006, 29.0], [225.185394, 887.0], [243.196594, 69.0], [325.199799, 52.0], [389.253601, 69.0], [411.236298, 999.0], [639.81958, 36.0], [801.498779, 916.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 130.0266 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349348", "EXTRACTSCAN": "27809", "SCANS": "27809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8960000000-4bf6ca3bd3879ffe5a9b"}, "peaks": [[58.371899, 67.0], [59.012699, 330.0], [59.8396, 60.0], [65.877899, 66.0], [66.6549, 65.0], [69.098999, 67.0], [71.012802, 310.0], [71.9869, 73.0], [74.023903, 75.0], [85.028198, 228.0], [85.039597, 90.0], [88.837402, 60.0], [89.023102, 413.0], [94.028999, 107.0], [99.007401, 92.0], [101.023499, 180.0], [101.886497, 62.0], [107.049797, 99.0], [109.7267, 60.0], [112.853897, 68.0], [113.023102, 474.0], [124.039597, 85.0], [129.018097, 64.0], [131.034103, 125.0], [131.044907, 109.0], [138.048401, 69.0], [147.957001, 84.0], [151.050201, 229.0], [162.9702, 116.0], [175.076096, 68.0], [179.936493, 59.0], [193.034195, 76.0], [193.097794, 103.0], [235.081406, 236.0], [237.087906, 999.0], [281.079102, 195.0], [281.115601, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 352.1726 Da; putative annotation: N/A; putative formula: C20H24N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349349", "EXTRACTSCAN": "27810", "SCANS": "27810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-39ed5e1b56f36d607991"}, "peaks": [[59.012901, 268.0], [71.013, 159.0], [85.028603, 43.0], [85.064697, 70.0], [89.023399, 329.0], [90.733002, 34.0], [97.800201, 32.0], [101.023201, 113.0], [102.488701, 30.0], [111.018997, 38.0], [113.023499, 241.0], [116.927597, 81.0], [119.497002, 33.0], [128.034393, 222.0], [129.037704, 36.0], [131.033905, 246.0], [131.070496, 999.0], [149.044998, 83.0], [179.126404, 36.0], [203.479507, 34.0], [207.087296, 62.0], [369.139313, 125.0], [445.254211, 33.0], [501.221313, 53.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 209.1051 Da; putative annotation: N/A; putative formula: C11H15NO3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_A4:scan:98", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349350", "EXTRACTSCAN": "27811", "SCANS": "27811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-6906000000-f602e21a01ce6441fb47"}, "peaks": [[52.163101, 65.0], [52.706501, 54.0], [55.695, 50.0], [58.708698, 51.0], [59.013199, 96.0], [59.181999, 61.0], [67.976303, 59.0], [71.013397, 182.0], [73.029099, 78.0], [83.013298, 72.0], [85.029099, 96.0], [101.024399, 306.0], [112.2565, 60.0], [113.024902, 134.0], [128.149994, 68.0], [152.404907, 67.0], [161.046799, 76.0], [165.092499, 585.0], [327.145203, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL VANILLATE (delta mass: 104.0261 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_56RZM_BESC-833-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run637:scan:2330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349351", "EXTRACTSCAN": "27812", "SCANS": "27812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1950000000-240e72c05b27fac71ead"}, "peaks": [[65.002998, 92.0], [81.034302, 317.0], [83.013603, 112.0], [93.034401, 54.0], [107.013603, 167.0], [108.0215, 38.0], [119.050102, 425.0], [122.037102, 149.0], [124.016403, 193.0], [125.0243, 138.0], [135.045105, 66.0], [137.024597, 51.0], [138.032196, 65.0], [139.039795, 76.0], [143.050507, 38.0], [150.997498, 34.0], [151.003601, 608.0], [152.011902, 42.0], [157.065994, 41.0], [161.061005, 54.0], [165.019806, 34.0], [166.0271, 472.0], [171.045105, 43.0], [173.494995, 56.0], [173.503494, 42.0], [181.050598, 99.0], [183.045197, 38.0], [185.060898, 207.0], [186.068497, 104.0], [188.048004, 152.0], [199.076599, 68.0], [201.091995, 49.0], [202.0504, 84.0], [202.078796, 999.0], [202.096603, 64.0], [202.101105, 124.0], [203.071503, 44.0], [213.055801, 56.0], [227.071503, 99.0], [228.0802, 51.0], [243.102905, 573.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 103.0592 Da; putative annotation: N/A; putative formula: C3H9N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH3-0803-NEG:scan:982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349352", "EXTRACTSCAN": "27813", "SCANS": "27813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0323900000-313226726c3a5eb0d750"}, "peaks": [[102.055801, 114.0], [128.035294, 236.0], [146.046295, 34.0], [168.066498, 88.0], [186.074707, 62.0], [231.098099, 69.0], [253.123703, 108.0], [271.128815, 93.0], [297.104401, 97.0], [315.121002, 331.0], [324.015289, 81.0], [426.1492, 70.0], [444.161804, 999.0], [488.127014, 100.0], [488.167511, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 301.9568 Da; putative annotation: N/A; putative formula: C11H10O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep2:scan:4850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349353", "EXTRACTSCAN": "27814", "SCANS": "27814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9310300000-ba3c87cc4c1a1c21566d"}, "peaks": [[54.094601, 45.0], [57.0336, 130.0], [59.012798, 564.0], [71.012901, 660.0], [71.270897, 45.0], [72.992104, 73.0], [73.028503, 149.0], [74.378502, 47.0], [74.441597, 41.0], [74.477402, 42.0], [75.007797, 466.0], [75.727898, 40.0], [77.768898, 44.0], [77.845596, 42.0], [78.9179, 117.0], [78.958099, 112.0], [80.916, 82.0], [83.013, 56.0], [85.028503, 709.0], [87.007698, 239.0], [89.0233, 179.0], [95.013, 119.0], [96.958801, 41.0], [96.968498, 57.0], [99.007896, 199.0], [101.023598, 49.0], [113.023499, 999.0], [115.002899, 89.0], [121.065002, 46.0], [126.904503, 84.0], [132.404099, 52.0], [149.986496, 52.0], [175.024307, 75.0], [192.988907, 59.0], [211.6521, 70.0], [211.661804, 42.0], [211.737701, 55.0], [242.986694, 310.0], [263.888306, 48.0], [323.983185, 47.0], [392.977203, 268.0], [431.247498, 40.0], [475.23291, 94.0], [475.271515, 125.0], [476.274109, 82.0], [476.323486, 835.0], [477.212311, 66.0], [477.249115, 107.0], [477.288605, 59.0], [477.325714, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 102.0264 Da; putative annotation: N/A; putative formula: C3H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_X:scan:154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349354", "EXTRACTSCAN": "27815", "SCANS": "27815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0930000000-e79ad621db17723a32eb"}, "peaks": [[85.029099, 19.0], [87.008301, 20.0], [96.9599, 83.0], [130.087204, 14.0], [135.031296, 999.0], [136.034607, 43.0], [138.056107, 16.0], [147.029907, 178.0], [154.918793, 41.0], [162.928802, 13.0], [180.940094, 14.0], [180.957794, 13.0], [182.046005, 12.0], [190.596298, 11.0], [219.9832, 44.0], [221.842499, 19.0], [221.981003, 49.0], [239.992203, 19.0], [267.0737, 459.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 401.2777 Da; putative annotation: N/A; putative formula: C21H39NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B2:scan:1705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349355", "EXTRACTSCAN": "27816", "SCANS": "27816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9500000000-40785866dacda608072e"}, "peaks": [[56.9207, 73.0], [58.4104, 56.0], [59.013302, 621.0], [61.460602, 58.0], [61.963501, 58.0], [62.275299, 63.0], [63.979599, 65.0], [68.2276, 61.0], [71.013397, 533.0], [73.028999, 237.0], [75.900597, 75.0], [76.060997, 66.0], [78.958603, 281.0], [79.015198, 73.0], [83.013496, 87.0], [85.029297, 256.0], [89.0242, 718.0], [101.0243, 999.0], [113.024399, 352.0], [119.035103, 401.0], [137.425293, 68.0], [140.761597, 68.0], [141.175705, 78.0], [143.035507, 96.0], [161.045593, 122.0], [375.277588, 146.0], [537.329407, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 66.8079 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.907000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_B_Nov_m1:scan:2754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349356", "EXTRACTSCAN": "27817", "SCANS": "27817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-4910000000-d1daa1e69a8040c54a44"}, "peaks": [[59.008598, 13.0], [68.989998, 11.0], [78.954697, 42.0], [79.953201, 32.0], [80.961502, 23.0], [87.005898, 579.0], [98.060204, 71.0], [100.039803, 35.0], [102.955902, 999.0], [104.952904, 204.0], [104.959198, 12.0], [112.984703, 224.0], [115.919899, 15.0], [116.927902, 13.0], [119.033997, 13.0], [152.995102, 26.0], [154.995102, 22.0], [170.044998, 76.0], [170.943604, 38.0], [180.9729, 10.0], [210.037903, 36.0], [228.989395, 24.0], [238.834702, 25.0], [238.931305, 113.0], [239.237793, 10.0], [240.927902, 14.0], [248.995697, 29.0], [308.098114, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 320.2745 Da; putative annotation: N/A; putative formula: C20H37N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:10615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349357", "EXTRACTSCAN": "27818", "SCANS": "27818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08p1-9501200000-eaf5646da0ca63d805e2"}, "peaks": [[50.5527, 79.0], [51.361301, 87.0], [57.034302, 120.0], [59.013599, 538.0], [71.013496, 365.0], [72.992798, 335.0], [74.000603, 75.0], [75.008499, 615.0], [85.029198, 659.0], [87.008499, 99.0], [89.0243, 148.0], [95.013603, 118.0], [96.536102, 84.0], [96.563103, 83.0], [99.008202, 115.0], [100.933701, 91.0], [101.0242, 103.0], [103.003601, 161.0], [113.024101, 999.0], [116.928497, 222.0], [129.474899, 104.0], [164.795105, 107.0], [175.023697, 130.0], [178.282806, 258.0], [193.035706, 99.0], [247.808197, 99.0], [305.032288, 88.0], [317.212006, 142.0], [319.225006, 221.0], [433.336304, 115.0], [451.342102, 184.0], [477.321686, 101.0], [495.271698, 709.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 270.1465 Da; putative annotation: N/A; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349358", "EXTRACTSCAN": "27819", "SCANS": "27819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lk9-9751000000-eb40947b870d1b0028d6"}, "peaks": [[57.0345, 40.0], [59.0112, 60.0], [59.013901, 914.0], [63.023998, 58.0], [65.003403, 260.0], [66.434898, 32.0], [67.072899, 33.0], [68.995796, 41.0], [70.766998, 36.0], [71.013802, 286.0], [73.029701, 101.0], [73.762199, 40.0], [75.839798, 39.0], [83.014, 236.0], [85.029701, 95.0], [89.024803, 209.0], [91.456703, 85.0], [91.4627, 193.0], [93.034698, 162.0], [98.340302, 43.0], [101.024498, 133.0], [107.013802, 218.0], [110.785202, 48.0], [119.050301, 999.0], [119.058197, 62.0], [125.097504, 44.0], [132.022202, 80.0], [145.029404, 58.0], [151.003693, 437.0], [160.018906, 51.0], [161.045593, 144.0], [172.016495, 55.0], [172.127899, 49.0], [187.131805, 51.0], [225.054703, 50.0], [225.150208, 89.0], [227.129395, 208.0], [251.078506, 90.0], [256.712311, 50.0], [269.140594, 79.0], [271.061188, 849.0], [281.05719, 45.0], [287.150787, 56.0], [299.991486, 331.0], [301.000214, 236.0], [305.906586, 52.0], [338.371887, 49.0], [361.8172, 49.0], [390.652893, 55.0], [433.046295, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 105.9299 Da; putative annotation: N/A; putative formula: H-2N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301375_JF_TREC_SW_SPE_DOM_RSC_LSI_03_PPL_1_Neg:scan:4357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349359", "EXTRACTSCAN": "27820", "SCANS": "27820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003u-4095000000-d3006af1575c89fab425"}, "peaks": [[51.953201, 73.0], [52.719799, 77.0], [56.545898, 77.0], [76.909599, 81.0], [78.917999, 334.0], [89.205299, 81.0], [200.793503, 88.0], [225.098007, 121.0], [236.919006, 131.0], [258.183197, 79.0], [278.985413, 124.0], [280.909302, 999.0], [340.930908, 439.0], [344.978485, 226.0], [364.985596, 152.0], [384.981293, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 964.5809 Da; putative annotation: N/A; putative formula: C71H72N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1143.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:5441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349360", "EXTRACTSCAN": "27821", "SCANS": "27821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-7972070000-8e17e9aa61d28089e762"}, "peaks": [[59.014198, 184.0], [62.132198, 32.0], [64.625, 20.0], [71.014198, 289.0], [72.994102, 25.0], [73.0299, 72.0], [81.035301, 24.0], [83.014397, 86.0], [85.0299, 41.0], [87.008904, 134.0], [89.018303, 44.0], [89.024696, 342.0], [95.014397, 20.0], [95.304604, 20.0], [97.029999, 51.0], [101.024803, 352.0], [113.025002, 311.0], [119.035599, 110.0], [121.400101, 18.0], [125.0252, 198.0], [131.035599, 56.0], [141.020905, 21.0], [143.0354, 113.0], [161.0457, 197.0], [167.036301, 23.0], [179.057007, 174.0], [203.057297, 79.0], [221.068298, 123.0], [235.083206, 112.0], [253.096405, 27.0], [263.07959, 23.0], [277.218506, 999.0], [277.257599, 32.0], [357.212311, 40.0], [379.125305, 145.0], [383.120087, 113.0], [397.135803, 185.0], [415.14679, 76.0], [439.150696, 26.0], [541.179016, 332.0], [550.33252, 22.0], [559.190125, 728.0], [577.200684, 162.0], [647.388184, 25.0], [837.416199, 25.0], [899.071594, 22.0], [907.593018, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 29.9759 Da; putative annotation: N/A; putative formula: H-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098414_n:scan:2779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349361", "EXTRACTSCAN": "27822", "SCANS": "27822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-1390000000-9c0abb551d023eb068ad"}, "peaks": [[50.237099, 103.0], [65.0131, 140.0], [82.039497, 260.0], [106.040001, 144.0], [128.994507, 121.0], [156.9897, 143.0], [164.080093, 110.0], [176.996994, 272.0], [178.991699, 138.0], [180.990707, 127.0], [185.001801, 143.0], [197.003906, 159.0], [198.731796, 111.0], [204.990204, 999.0], [205.008301, 324.0], [216.990295, 277.0], [218.047699, 140.0], [224.997101, 772.0], [225.015701, 146.0], [244.983994, 337.0], [245.004501, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-6-ol (delta mass: 162.0742 Da; putative annotation: N/A; putative formula: C6H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349362", "EXTRACTSCAN": "27823", "SCANS": "27823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-799c18468cc9901c7bda"}, "peaks": [[57.033798, 20.0], [59.013199, 74.0], [66.034302, 13.0], [69.034103, 10.0], [71.013298, 62.0], [73.0289, 21.0], [81.021599, 14.0], [85.029198, 60.0], [89.0242, 11.0], [92.0392, 14.0], [92.045097, 15.0], [99.044998, 13.0], [100.076599, 31.0], [103.917603, 20.0], [113.015602, 13.0], [116.059799, 999.0], [117.063004, 27.0], [118.951103, 16.0], [126.0411, 58.0], [126.077202, 17.0], [127.0616, 10.0], [128.056305, 24.0], [128.093002, 32.0], [138.0784, 36.0], [142.037598, 46.0], [142.074295, 14.0], [144.052994, 92.0], [144.859406, 12.0], [146.947693, 21.0], [152.058807, 93.0], [154.074097, 13.0], [156.090897, 12.0], [159.847794, 18.0], [161.033401, 28.0], [180.092606, 13.0], [260.113495, 29.0], [278.124603, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 242.0943 Da; putative annotation: N/A; putative formula: C15H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run249:scan:1588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349363", "EXTRACTSCAN": "27824", "SCANS": "27824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-1901010000-a7fda86a5a8475b7df54"}, "peaks": [[85.029404, 87.0], [87.008698, 37.0], [89.024399, 591.0], [93.034599, 203.0], [95.013802, 53.0], [101.024399, 298.0], [109.029503, 56.0], [113.024498, 286.0], [119.035004, 389.0], [123.008904, 43.0], [131.035004, 61.0], [136.016602, 41.0], [137.024506, 890.0], [143.035004, 116.0], [145.029602, 98.0], [146.037399, 524.0], [147.045197, 37.0], [149.045593, 51.0], [149.995895, 130.0], [150.032303, 64.0], [151.003799, 41.0], [151.0401, 106.0], [161.024399, 69.0], [161.045593, 169.0], [161.060898, 173.0], [162.032303, 999.0], [163.0401, 37.0], [164.047897, 349.0], [165.055695, 81.0], [169.014297, 40.0], [177.055801, 820.0], [179.056198, 747.0], [179.071396, 443.0], [180.042999, 49.0], [187.039993, 44.0], [195.066193, 79.0], [202.078796, 226.0], [202.095901, 43.0], [309.077087, 52.0], [313.056702, 37.0], [323.092499, 61.0], [324.100586, 126.0], [327.124115, 37.0], [339.123901, 522.0], [357.119293, 189.0], [375.144287, 42.0], [421.114288, 116.0], [519.187378, 171.0], [537.197876, 559.0], [583.166992, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Populoside (delta mass: 160.0374 Da; putative annotation: N/A; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_74RM_BESC-866-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1004:scan:2114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349364", "EXTRACTSCAN": "27825", "SCANS": "27825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-0900000000-2ce8ec0e7f48209082a6"}, "peaks": [[93.034599, 12.0], [111.045303, 29.0], [121.029602, 38.0], [123.045303, 76.0], [133.029602, 236.0], [134.037399, 70.0], [135.045303, 667.0], [137.024506, 26.0], [161.024506, 999.0], [177.055801, 18.0], [179.035004, 645.0], [202.078796, 90.0], [285.077087, 21.0], [323.077087, 47.0], [447.129608, 182.0], [563.166016, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 152.1199 Da; putative annotation: (6E)-8-Methyl-6-nonenoic acid; putative formula: C10H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:2022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349365", "EXTRACTSCAN": "27826", "SCANS": "27826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9344000000-57def642de6600fcf73e"}, "peaks": [[57.033501, 391.0], [59.012699, 999.0], [71.012497, 61.0], [72.991898, 63.0], [73.028503, 221.0], [75.0075, 43.0], [79.956398, 35.0], [83.049103, 61.0], [85.028503, 55.0], [87.007599, 321.0], [87.043999, 50.0], [97.064598, 94.0], [99.0439, 60.0], [111.044197, 59.0], [111.080902, 40.0], [113.059502, 52.0], [125.059196, 41.0], [125.095901, 78.0], [127.0392, 36.0], [129.054901, 46.0], [137.095993, 41.0], [139.075302, 35.0], [139.112396, 35.0], [155.107101, 36.0], [157.041794, 87.0], [159.038696, 70.0], [169.122406, 100.0], [171.101807, 82.0], [185.117294, 46.0], [195.139206, 39.0], [201.031998, 103.0], [203.028397, 82.0], [211.133408, 85.0], [220.843399, 103.0], [225.149597, 37.0], [241.143997, 72.0], [253.180695, 119.0], [255.124298, 132.0], [255.159897, 187.0], [257.140106, 64.0], [257.174011, 62.0], [273.134491, 43.0], [279.159485, 48.0], [297.170807, 169.0], [303.154114, 35.0], [315.094391, 124.0], [315.143402, 163.0], [315.181213, 933.0], [315.214691, 40.0], [315.252411, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 560.3568 Da; putative annotation: N/A; putative formula: C30H56O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_19RF11832_NEG:scan:1850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349366", "EXTRACTSCAN": "27827", "SCANS": "27827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7689203000-0e04ebc71a6bf94e6ce0"}, "peaks": [[59.012501, 163.0], [66.568199, 10.0], [68.862701, 20.0], [71.012497, 182.0], [72.991699, 15.0], [73.028099, 15.0], [83.012497, 13.0], [85.028198, 16.0], [87.007103, 56.0], [89.023003, 304.0], [97.028099, 42.0], [101.023102, 236.0], [113.023102, 111.0], [119.033798, 120.0], [125.023201, 110.0], [143.034103, 62.0], [149.044693, 13.0], [151.465195, 11.0], [161.044907, 72.0], [179.054993, 73.0], [221.065094, 13.0], [232.0215, 10.0], [235.081894, 145.0], [253.092896, 53.0], [263.076508, 14.0], [287.077789, 31.0], [295.264313, 733.0], [305.087891, 34.0], [323.099487, 12.0], [397.135193, 999.0], [415.145905, 331.0], [693.406921, 395.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 91.9924 Da; putative annotation: N/A; putative formula: C4HN2O-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_Mt1B1:scan:272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349367", "EXTRACTSCAN": "27828", "SCANS": "27828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0490000000-47ae7acd8ff5a0aa6d00"}, "peaks": [[59.013802, 122.0], [72.975403, 23.0], [73.011902, 15.0], [81.0364, 24.0], [83.051804, 33.0], [89.006302, 13.0], [93.035004, 35.0], [97.013603, 18.0], [103.037903, 37.0], [109.029602, 24.0], [111.018997, 138.0], [111.044502, 43.0], [115.0215, 58.0], [115.030998, 19.0], [119.048897, 49.0], [121.028999, 20.0], [121.068703, 30.0], [123.043503, 15.0], [127.020401, 61.0], [135.045502, 74.0], [138.033905, 32.0], [139.039398, 265.0], [145.036499, 55.0], [153.003204, 22.0], [153.058701, 107.0], [154.074905, 84.0], [155.021393, 23.0], [157.050095, 57.0], [163.040405, 58.0], [163.057297, 52.0], [169.052399, 35.0], [175.025208, 60.0], [176.028305, 72.0], [185.023895, 12.0], [185.149902, 37.0], [193.049805, 94.0], [200.014206, 122.0], [201.014999, 45.0], [201.023499, 77.0], [202.031998, 352.0], [203.034897, 942.0], [211.059006, 132.0], [211.073898, 26.0], [212.064697, 86.0], [215.035095, 66.0], [227.041306, 198.0], [229.017105, 130.0], [230.021698, 999.0], [245.046707, 376.0], [245.131699, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (-)-Shikimic acid - 30.0 eV (delta mass: 98.0734 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200509_neg_1:scan:1244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349368", "EXTRACTSCAN": "27829", "SCANS": "27829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-1690000000-d40bfa2fe92923374df0"}, "peaks": [[79.955803, 40.0], [81.032997, 25.0], [83.0485, 37.0], [85.028, 74.0], [87.007301, 51.0], [88.039001, 51.0], [95.048897, 27.0], [96.958397, 177.0], [97.028, 52.0], [97.064201, 84.0], [99.007202, 48.0], [99.043701, 40.0], [109.0644, 81.0], [110.036003, 27.0], [111.0438, 58.0], [111.079903, 85.0], [113.058998, 32.0], [121.0644, 27.0], [123.080101, 57.0], [125.059303, 117.0], [127.038696, 267.0], [127.074997, 28.0], [129.017899, 59.0], [130.0858, 26.0], [135.080093, 129.0], [137.095993, 49.0], [139.075195, 268.0], [141.0905, 34.0], [149.095795, 46.0], [151.075104, 79.0], [155.034103, 32.0], [157.085907, 128.0], [163.111603, 30.0], [165.127396, 229.0], [167.1064, 27.0], [169.085999, 58.0], [173.095993, 29.0], [181.086105, 25.0], [182.081299, 41.0], [191.106995, 320.0], [193.085403, 25.0], [209.117599, 999.0], [227.127899, 80.0], [235.097595, 105.0], [253.051498, 41.0], [253.108002, 778.0], [271.065796, 247.0], [271.118805, 922.0], [271.154602, 249.0], [271.228607, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 13.9671 Da; putative annotation: N/A; putative formula: C11H14N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.979000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0212:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349369", "EXTRACTSCAN": "27830", "SCANS": "27830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7690000000-a6dad9a283aa9e7b1e8a"}, "peaks": [[78.958801, 475.0], [78.965401, 10.0], [79.956703, 14.0], [80.9645, 17.0], [96.960197, 364.0], [96.969398, 27.0], [110.975502, 11.0], [111.009003, 413.0], [111.0205, 12.0], [112.971603, 13.0], [123.081596, 10.0], [137.096603, 11.0], [138.9711, 40.0], [150.970001, 21.0], [152.985703, 12.0], [154.987503, 10.0], [154.998795, 136.0], [162.839203, 35.0], [163.060806, 11.0], [163.839203, 15.0], [182.996201, 24.0], [198.9879, 16.0], [199.132904, 10.0], [210.992294, 58.0], [225.148605, 10.0], [242.976593, 16.0], [243.0177, 999.0], [243.085007, 25.0], [243.122192, 12.0], [243.1595, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU115455 4-Phenylphenol (delta mass: 71.9854 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:std2_7_21:scan:2117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349370", "EXTRACTSCAN": "27831", "SCANS": "27831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9160000000-70f9b995128cb8f88906"}, "peaks": [[76.208199, 14.0], [80.916496, 445.0], [83.049797, 21.0], [84.140602, 15.0], [91.919197, 22.0], [93.028397, 34.0], [93.034401, 999.0], [93.043404, 20.0], [97.649399, 15.0], [108.0569, 15.0], [113.311798, 16.0], [114.264801, 14.0], [121.0298, 21.0], [148.813293, 15.0], [153.092606, 19.0], [169.066406, 57.0], [179.108307, 28.0], [189.226898, 16.0], [197.118896, 54.0], [197.155701, 77.0], [213.056305, 183.0], [223.095993, 18.0], [225.026901, 43.0], [231.0728, 15.0], [240.8741, 26.0], [240.896393, 60.0], [240.933395, 399.0], [241.0513, 131.0], [241.075302, 50.0], [241.108704, 99.0], [241.146606, 69.0], [241.181, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,4,6-Tetragalloylglucose (delta mass: 130.0423 Da; putative annotation: N/A; putative formula: C2H6N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:10525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349371", "EXTRACTSCAN": "27832", "SCANS": "27832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-238348bac4aff638a899"}, "peaks": [[51.120899, 15.0], [52.204899, 19.0], [55.555698, 14.0], [61.445202, 15.0], [69.034103, 23.0], [91.3965, 20.0], [91.914299, 39.0], [95.013802, 45.0], [97.029503, 23.0], [111.008904, 26.0], [118.285698, 18.0], [123.008904, 377.0], [123.013, 25.0], [124.0168, 48.0], [125.024498, 373.0], [136.988403, 26.0], [137.024307, 22.0], [139.003998, 32.0], [140.011795, 25.0], [141.019608, 36.0], [147.045197, 125.0], [161.025101, 21.0], [161.061005, 27.0], [166.998596, 252.0], [168.006805, 105.0], [169.014297, 999.0], [170.017807, 75.0], [175.350296, 21.0], [187.040604, 20.0], [203.035706, 32.0], [203.071899, 24.0], [205.014603, 28.0], [211.025406, 47.0], [215.035004, 41.0], [229.249893, 21.0], [233.045898, 36.0], [281.970001, 21.0], [295.045685, 38.0], [375.052704, 20.0], [382.071808, 22.0], [389.240387, 21.0], [429.368011, 21.0], [545.085327, 24.0], [775.60968, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 229.0545 Da; putative annotation: N/A; putative formula: C4H11N3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:1696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349372", "EXTRACTSCAN": "27833", "SCANS": "27833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9217000000-162749f906c3bb54519e"}, "peaks": [[64.0354, 17.0], [78.957397, 999.0], [90.887901, 16.0], [96.967903, 286.0], [101.711502, 20.0], [113.0233, 17.0], [134.045197, 191.0], [134.055206, 20.0], [138.979004, 37.0], [150.978394, 36.0], [167.019302, 61.0], [192.990005, 31.0], [210.909195, 47.0], [210.999298, 105.0], [220.359406, 26.0], [235.916702, 33.0], [346.053589, 955.0], [347.056305, 28.0], [368.033112, 88.0], [369.021515, 26.0], [458.066406, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 124.901 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.921000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC02_Hilic_neg:scan:988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349373", "EXTRACTSCAN": "27834", "SCANS": "27834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066u-0290000000-b2af3f2d47b276778f14"}, "peaks": [[60.015598, 98.0], [61.987701, 43.0], [80.9673, 65.0], [87.053101, 51.0], [106.0438, 56.0], [130.086807, 21.0], [135.016602, 84.0], [168.865295, 24.0], [171.099503, 47.0], [197.903702, 459.0], [198.901703, 26.0], [199.952606, 179.0], [202.107498, 52.0], [203.830704, 155.0], [205.828705, 286.0], [215.912399, 999.0], [216.910706, 414.0], [221.844299, 135.0], [241.912399, 844.0], [259.921509, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 388.1519 Da; putative annotation: N/A; putative formula: C21H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C8:scan:903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349374", "EXTRACTSCAN": "27835", "SCANS": "27835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-9423310000-1a78e2cb486faed74cb9"}, "peaks": [[55.018299, 55.0], [57.033798, 44.0], [58.005199, 23.0], [59.013199, 999.0], [71.013298, 681.0], [72.9925, 32.0], [73.028999, 94.0], [83.013397, 75.0], [85.029198, 201.0], [87.0084, 53.0], [89.0242, 834.0], [99.008598, 31.0], [101.0243, 74.0], [113.024597, 69.0], [115.040001, 24.0], [121.029602, 28.0], [123.008797, 43.0], [131.034805, 36.0], [137.024902, 25.0], [138.032394, 345.0], [139.039993, 98.0], [149.0457, 36.0], [152.048096, 24.0], [153.055695, 556.0], [187.040207, 50.0], [202.063599, 244.0], [203.071304, 141.0], [217.0867, 72.0], [218.058304, 26.0], [221.081696, 82.0], [232.074493, 31.0], [233.081894, 187.0], [250.085007, 26.0], [341.101593, 75.0], [343.118591, 27.0], [355.119385, 112.0], [356.127289, 34.0], [357.136108, 25.0], [358.10611, 35.0], [359.113708, 136.0], [371.113007, 176.0], [373.128998, 269.0], [386.136414, 136.0], [389.123291, 75.0], [401.160309, 175.0], [404.147705, 288.0], [405.152008, 59.0], [419.171112, 810.0], [536.188477, 50.0], [551.213013, 505.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid (delta mass: 75.0448 Da; putative annotation: N/A; putative formula: CH5N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D001d0:scan:4009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349375", "EXTRACTSCAN": "27836", "SCANS": "27836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2940000000-b908196bbb88be808d59"}, "peaks": [[50.057598, 37.0], [65.013199, 194.0], [66.0084, 272.0], [69.761902, 39.0], [80.282898, 53.0], [82.039597, 95.0], [83.394501, 39.0], [88.253403, 41.0], [90.008499, 96.0], [92.024101, 54.0], [106.039803, 999.0], [107.0354, 177.0], [107.043297, 155.0], [118.061302, 48.0], [120.055801, 79.0], [121.050797, 84.0], [130.039902, 59.0], [132.055298, 56.0], [133.050598, 104.0], [148.0616, 133.0], [149.067001, 60.0], [156.056396, 82.0], [159.067001, 59.0], [161.082596, 87.0], [170.072205, 60.0], [171.066696, 152.0], [172.0625, 122.0], [173.067307, 59.0], [173.081299, 59.0], [173.910797, 50.0], [182.047897, 47.0], [186.078003, 96.0], [187.0737, 78.0], [196.063202, 60.0], [211.073395, 89.0], [211.099197, 112.0], [213.089294, 137.0], [214.090302, 400.0], [215.086105, 161.0], [225.089005, 64.0], [226.090698, 56.0], [226.110107, 56.0], [239.107101, 70.0], [252.101105, 76.0], [280.131897, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 120.0214 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:3294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349376", "EXTRACTSCAN": "27837", "SCANS": "27837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-0950000000-46d151486d486fe16036"}, "peaks": [[81.032997, 43.0], [83.012299, 85.0], [93.033096, 53.0], [107.048798, 59.0], [109.028099, 118.0], [111.007004, 65.0], [115.038597, 999.0], [116.070396, 50.0], [117.033203, 59.0], [121.028099, 68.0], [125.023499, 68.0], [129.070099, 67.0], [130.041199, 65.0], [131.048996, 82.0], [135.0439, 85.0], [137.022903, 67.0], [143.049301, 72.0], [145.028397, 59.0], [145.064697, 135.0], [147.044006, 108.0], [155.049103, 77.0], [157.064407, 65.0], [158.036194, 191.0], [159.044098, 69.0], [161.023605, 72.0], [161.059799, 74.0], [171.044495, 141.0], [172.052399, 67.0], [173.059998, 387.0], [173.092606, 62.0], [174.031006, 170.0], [175.039093, 377.0], [179.033798, 55.0], [183.044403, 68.0], [186.031097, 49.0], [189.055496, 167.0], [199.0392, 259.0], [201.054993, 273.0], [202.026505, 79.0], [203.0345, 62.0], [204.989197, 55.0], [215.034393, 48.0], [217.050507, 269.0], [227.035004, 89.0], [228.989304, 46.0], [230.022095, 89.0], [243.029999, 59.0], [245.045502, 803.0], [289.0354, 876.0], [289.110687, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 44.0784 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S1_W1:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349377", "EXTRACTSCAN": "27838", "SCANS": "27838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl0-0900000000-d0e41761c94afa2ff556"}, "peaks": [[57.035999, 77.0], [59.012699, 157.0], [85.028297, 188.0], [101.062698, 590.0], [112.042603, 162.0], [130.084595, 291.0], [130.094406, 612.0], [152.047195, 252.0], [168.082397, 199.0], [169.099899, 332.0], [170.024307, 133.0], [170.062698, 333.0], [170.099792, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 356.1828 Da; putative annotation: N/A; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_90RM_GW-4579-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run734:scan:2319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349378", "EXTRACTSCAN": "27839", "SCANS": "27839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4612930000-fca96e98a3cd4963d277"}, "peaks": [[54.293201, 17.0], [55.2948, 17.0], [56.7262, 16.0], [57.373501, 17.0], [59.013302, 112.0], [71.013298, 120.0], [73.029198, 29.0], [83.013496, 24.0], [83.699699, 17.0], [85.029404, 48.0], [89.024101, 53.0], [92.511597, 17.0], [101.0243, 193.0], [103.0401, 55.0], [112.985802, 35.0], [113.024399, 50.0], [119.034798, 33.0], [143.035294, 36.0], [161.024994, 34.0], [161.045395, 66.0], [163.061295, 187.0], [179.037094, 20.0], [186.827103, 21.0], [205.071503, 50.0], [250.178696, 20.0], [265.093292, 42.0], [273.654907, 19.0], [315.458893, 18.0], [325.113586, 30.0], [331.176605, 126.0], [375.144501, 78.0], [452.468811, 25.0], [471.588501, 18.0], [477.2341, 999.0], [537.02063, 30.0], [537.167725, 47.0], [537.255615, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 42.0099 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool9_20230523074105:scan:643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349379", "EXTRACTSCAN": "27840", "SCANS": "27840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-3d3680126bafbe4caae1"}, "peaks": [[62.799999, 32.0], [69.094704, 33.0], [71.806099, 35.0], [77.993599, 31.0], [83.365601, 34.0], [90.997002, 62.0], [92.994698, 38.0], [107.049202, 152.0], [109.028397, 999.0], [134.986694, 163.0], [135.044403, 84.0], [137.023193, 127.0], [150.953201, 81.0], [179.016602, 61.0], [179.034103, 562.0], [179.070602, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 890.4711 Da; putative annotation: N/A; putative formula: C45H70N4O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1069.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349380", "EXTRACTSCAN": "27841", "SCANS": "27841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9500005000-af8e3fc75a994a5c8e9e"}, "peaks": [[55.018002, 23.0], [57.033699, 27.0], [59.0098, 17.0], [59.012901, 542.0], [66.023499, 11.0], [68.368301, 44.0], [71.013, 310.0], [72.9925, 27.0], [73.028702, 31.0], [76.497002, 13.0], [83.013397, 33.0], [85.0289, 148.0], [87.0084, 20.0], [89.018501, 21.0], [89.023903, 375.0], [91.889702, 16.0], [95.013496, 39.0], [97.029198, 39.0], [99.008499, 17.0], [101.024101, 266.0], [113.0242, 302.0], [116.136002, 12.0], [119.034698, 177.0], [125.024101, 29.0], [131.0345, 19.0], [143.035004, 33.0], [161.045502, 66.0], [179.055603, 83.0], [221.066605, 30.0], [291.181793, 35.0], [323.098206, 17.0], [453.233612, 118.0], [522.121887, 14.0], [615.286194, 999.0], [961.012817, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 696.3396 Da; putative annotation: N/A; putative formula: C38H40N12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:1485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349381", "EXTRACTSCAN": "27842", "SCANS": "27842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9202000000-7bbfea64eb2f63de7e7c"}, "peaks": [[59.014099, 999.0], [71.014198, 129.0], [73.0298, 120.0], [76.697701, 23.0], [85.029701, 40.0], [89.025002, 71.0], [101.024696, 168.0], [108.8004, 22.0], [113.0252, 85.0], [119.035599, 35.0], [161.046707, 105.0], [266.74231, 22.0], [284.593292, 23.0], [331.177307, 184.0], [353.199585, 32.0], [371.208008, 158.0], [373.189209, 60.0], [413.220886, 72.0], [680.823914, 26.0], [726.334473, 25.0], [760.985413, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dimethoxy-5-sulfamoylbenzoic acid (delta mass: 78.0274 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_504:scan:7160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349382", "EXTRACTSCAN": "27843", "SCANS": "27843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-8920000000-2fdcb5c6e3dfa227f565"}, "peaks": [[56.0905, 34.0], [61.9701, 207.0], [63.961899, 75.0], [77.965202, 125.0], [78.034698, 121.0], [78.973396, 38.0], [79.980797, 382.0], [88.488701, 30.0], [95.029999, 56.0], [103.920502, 45.0], [107.030701, 58.0], [107.037697, 999.0], [108.0215, 60.0], [150.111404, 32.0], [202.067795, 72.0], [254.822693, 35.0], [266.030396, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 279.1008 Da; putative annotation: N/A; putative formula: C16H13N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349383", "EXTRACTSCAN": "27844", "SCANS": "27844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400000000-be57a6902c2e31c16a09"}, "peaks": [[55.0187, 159.0], [66.718803, 10.0], [73.029602, 999.0], [74.032799, 14.0], [79.957603, 64.0], [96.960701, 68.0], [107.038803, 12.0], [120.045898, 19.0], [123.010201, 12.0], [148.041306, 41.0], [150.056793, 13.0], [191.108597, 435.0], [192.112106, 68.0], [307.806793, 12.0], [427.680908, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TRICARBALLYLIC ACID (delta mass: 331.1119 Da; putative annotation: N/A; putative formula: C13H22N3O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:6261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349384", "EXTRACTSCAN": "27845", "SCANS": "27845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-029i-9403100000-6fca1c1fc6ae2b6a025f"}, "peaks": [[59.008999, 138.0], [61.9842, 414.0], [69.030701, 690.0], [71.014603, 414.0], [85.025497, 118.0], [87.042099, 999.0], [87.178497, 118.0], [113.018997, 276.0], [116.464897, 118.0], [131.029404, 118.0], [157.017303, 138.0], [161.047501, 118.0], [162.051407, 118.0], [163.052994, 118.0], [168.974197, 118.0], [181.057495, 118.0], [196.025696, 118.0], [242.131195, 118.0], [283.121094, 118.0], [324.012512, 118.0], [327.184998, 118.0], [330.033203, 118.0], [343.870514, 118.0], [346.968414, 118.0], [359.037811, 118.0], [386.139496, 138.0], [388.925507, 118.0], [424.055786, 118.0], [445.917603, 118.0], [468.995087, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamylleucine (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_20_metabolomics_neg:scan:1489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349385", "EXTRACTSCAN": "27846", "SCANS": "27846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0910000000-88795fed1cae8259b367"}, "peaks": [[58.028702, 39.0], [59.012901, 17.0], [127.0504, 12.0], [128.034393, 659.0], [130.086395, 999.0], [169.061096, 16.0], [170.045395, 112.0], [171.149597, 20.0], [180.103104, 17.0], [197.129196, 76.0], [215.140396, 12.0], [219.557404, 24.0], [223.1082, 67.0], [239.140396, 12.0], [241.1194, 166.0], [241.145905, 10.0], [283.130188, 89.0], [301.141113, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 270.5497 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.651000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-07212018-3:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349386", "EXTRACTSCAN": "27847", "SCANS": "27847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0205391111-a68c851a168d17bdf050"}, "peaks": [[114.625397, 51.0], [134.033493, 51.0], [138.979797, 51.0], [158.9272, 51.0], [162.202499, 51.0], [174.989304, 51.0], [176.933105, 51.0], [272.956085, 101.0], [304.931488, 51.0], [306.81781, 101.0], [311.671204, 51.0], [315.463409, 51.0], [321.153015, 51.0], [322.883301, 51.0], [328.037994, 157.0], [329.018005, 51.0], [331.216187, 51.0], [337.216492, 51.0], [346.025208, 51.0], [356.6091, 51.0], [378.238586, 51.0], [403.729309, 51.0], [408.015289, 101.0], [409.045288, 51.0], [424.047302, 51.0], [426.035187, 106.0], [441.918304, 51.0], [442.05481, 51.0], [460.109589, 51.0], [468.056213, 51.0], [522.039612, 51.0], [540.038818, 999.0], [541.052979, 51.0], [541.897217, 51.0], [544.150696, 51.0], [550.13092, 51.0], [554.3573, 51.0], [556.366821, 51.0], [621.967896, 51.0], [636.586182, 51.0], [662.101074, 51.0], [716.065674, 51.0], [735.331177, 51.0], [752.09729, 51.0], [865.66449, 51.0], [871.580872, 101.0], [893.531372, 51.0], [923.289001, 51.0], [932.638123, 51.0], [933.129578, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 394.357 Da; putative annotation: N/A; putative formula: C24H46N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:22519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349387", "EXTRACTSCAN": "27848", "SCANS": "27848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1400090000-d2dfed7fb17b2b4214f5"}, "peaks": [[59.018902, 40.0], [71.016502, 45.0], [85.032402, 28.0], [89.025497, 76.0], [99.007401, 27.0], [101.025497, 130.0], [113.026001, 58.0], [119.037804, 61.0], [131.0327, 23.0], [143.037201, 17.0], [159.028107, 38.0], [161.045395, 136.0], [179.054398, 61.0], [279.231903, 15.0], [293.213013, 27.0], [481.364014, 17.0], [573.419617, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 172.1832 Da; putative annotation: N/A; putative formula: C7H20N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_16NEG:scan:5608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349388", "EXTRACTSCAN": "27849", "SCANS": "27849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-6916000000-ae106e2a2f3d0dd56a10"}, "peaks": [[50.753899, 31.0], [62.871498, 32.0], [71.013702, 80.0], [72.992897, 101.0], [73.029297, 131.0], [74.039803, 32.0], [75.008598, 69.0], [83.013702, 44.0], [85.027, 57.0], [85.029503, 584.0], [95.013603, 123.0], [96.388802, 35.0], [98.479202, 38.0], [99.008598, 73.0], [100.908096, 36.0], [101.024399, 119.0], [101.8834, 38.0], [104.070396, 34.0], [113.024498, 999.0], [126.189903, 31.0], [131.035202, 168.0], [138.433395, 33.0], [144.204605, 38.0], [155.144196, 45.0], [157.013901, 42.0], [171.139008, 177.0], [175.025208, 175.0], [185.154602, 50.0], [245.1763, 95.0], [246.886703, 38.0], [285.207092, 83.0], [289.202393, 166.0], [303.160706, 42.0], [329.197693, 135.0], [347.186096, 274.0], [347.206909, 966.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 671.4044 Da; putative annotation: N/A; putative formula: C39H61NO4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.461000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349389", "EXTRACTSCAN": "27850", "SCANS": "27850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9600000150-46cb77dd21a56b34c8fc"}, "peaks": [[59.012501, 650.0], [71.012497, 251.0], [72.991699, 29.0], [73.028198, 90.0], [74.153198, 18.0], [75.007401, 48.0], [85.028198, 210.0], [87.0075, 152.0], [89.023102, 283.0], [91.896599, 15.0], [97.005997, 39.0], [97.028, 27.0], [101.023102, 403.0], [103.038696, 41.0], [113.023102, 135.0], [115.0382, 19.0], [119.033798, 111.0], [124.015297, 142.0], [125.023102, 39.0], [131.033997, 23.0], [143.033997, 137.0], [145.048599, 24.0], [161.044693, 60.0], [163.060196, 57.0], [179.055206, 47.0], [205.071106, 49.0], [218.357697, 20.0], [247.082596, 38.0], [338.620209, 18.0], [379.567688, 17.0], [418.33609, 19.0], [449.3909, 19.0], [454.332092, 24.0], [552.524902, 17.0], [562.349426, 20.0], [616.390076, 22.0], [744.43512, 118.0], [762.444092, 146.0], [804.454712, 999.0], [850.453308, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-pyruvic acid (delta mass: 85.0746 Da; putative annotation: N/A; putative formula: C2H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_05-01:scan:474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349390", "EXTRACTSCAN": "27851", "SCANS": "27851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-3900000000-489e7db0f68247433e2e"}, "peaks": [[53.678101, 40.0], [59.013199, 51.0], [61.987801, 66.0], [62.7873, 54.0], [63.667702, 50.0], [68.436501, 48.0], [71.155403, 47.0], [77.720901, 54.0], [78.958702, 104.0], [80.934402, 47.0], [81.285698, 43.0], [87.0084, 103.0], [87.253403, 59.0], [87.6194, 44.0], [89.024399, 63.0], [91.529602, 56.0], [91.913101, 86.0], [96.969498, 176.0], [99.044998, 73.0], [110.768898, 61.0], [110.985497, 55.0], [111.008698, 59.0], [111.463799, 45.0], [113.932999, 54.0], [116.0718, 999.0], [117.075104, 61.0], [128.035507, 660.0], [129.039001, 90.0], [129.055603, 96.0], [130.087402, 180.0], [136.790497, 58.0], [136.932098, 59.0], [138.019104, 54.0], [157.134201, 53.0], [170.046204, 200.0], [172.089294, 49.0], [189.077301, 155.0], [202.044998, 58.0], [215.056396, 67.0], [218.977097, 56.0], [227.103699, 66.0], [244.119797, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Glucosyloxy-4-methoxycinnamic acid (delta mass: 94.0416 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E10:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349391", "EXTRACTSCAN": "27852", "SCANS": "27852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3190000000-3fe437b012a15efe2bbf"}, "peaks": [[50.681999, 29.0], [53.5154, 29.0], [55.8489, 31.0], [57.9879, 29.0], [59.0131, 91.0], [61.007099, 30.0], [77.32, 31.0], [79.331001, 28.0], [87.551804, 34.0], [89.0243, 55.0], [93.034302, 79.0], [100.360497, 29.0], [101.0242, 44.0], [103.169296, 37.0], [120.303703, 32.0], [137.061096, 39.0], [137.761703, 32.0], [166.502304, 37.0], [225.149002, 37.0], [243.102493, 999.0], [269.081787, 95.0], [287.093109, 227.0], [336.330414, 34.0], [362.772491, 40.0], [372.731201, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Haploside C (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "763.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_24:scan:1268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349392", "EXTRACTSCAN": "27853", "SCANS": "27853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0009000000-ca21b4f9fc91b2c4d010"}, "peaks": [[54.9785, 23.0], [59.0126, 23.0], [65.332298, 22.0], [67.849998, 25.0], [76.663399, 23.0], [97.693298, 30.0], [112.984398, 34.0], [135.309692, 29.0], [164.982101, 50.0], [185.473206, 30.0], [301.035187, 40.0], [329.030212, 293.0], [330.038391, 657.0], [343.041412, 28.0], [344.053986, 126.0], [345.06131, 999.0], [695.186279, 166.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 546.3767 Da; putative annotation: N/A; putative formula: C29H54O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349393", "EXTRACTSCAN": "27854", "SCANS": "27854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-9500001000-fdb5b5001e86e414edac"}, "peaks": [[55.017399, 108.0], [57.032902, 99.0], [58.0047, 39.0], [59.012199, 529.0], [64.472603, 41.0], [65.371597, 36.0], [67.116501, 44.0], [69.032997, 82.0], [71.012299, 999.0], [71.066902, 39.0], [72.991898, 62.0], [73.027901, 393.0], [73.677299, 42.0], [83.012398, 305.0], [85.028, 712.0], [85.999298, 93.0], [87.007301, 152.0], [87.339203, 40.0], [89.023003, 161.0], [90.693199, 44.0], [91.865601, 88.0], [95.012497, 171.0], [97.028198, 111.0], [99.007401, 155.0], [101.022903, 939.0], [111.007401, 228.0], [112.015404, 146.0], [113.023102, 562.0], [119.033897, 94.0], [124.015404, 185.0], [125.023003, 173.0], [128.406693, 36.0], [141.018799, 56.0], [143.0336, 156.0], [143.106506, 55.0], [159.0289, 56.0], [161.044601, 74.0], [221.655197, 46.0], [233.918701, 46.0], [244.717102, 48.0], [314.105499, 49.0], [366.36261, 44.0], [401.798309, 41.0], [414.891296, 39.0], [440.357788, 46.0], [501.047485, 55.0], [502.191315, 42.0], [513.342529, 153.0], [675.396423, 619.0], [675.50647, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 126.0682 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349394", "EXTRACTSCAN": "27855", "SCANS": "27855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9532000000-7fcabd7355ed1c39b50f"}, "peaks": [[57.033699, 156.0], [59.012798, 343.0], [71.012901, 152.0], [72.992203, 193.0], [73.028397, 202.0], [75.007896, 82.0], [83.0494, 65.0], [85.028702, 143.0], [87.007797, 999.0], [87.044296, 113.0], [89.023499, 79.0], [95.049301, 78.0], [97.065201, 78.0], [99.044296, 148.0], [101.023697, 74.0], [103.002197, 53.0], [111.044197, 124.0], [113.0233, 74.0], [113.059998, 134.0], [123.079903, 50.0], [125.059799, 64.0], [127.039001, 144.0], [137.059906, 97.0], [139.0755, 79.0], [141.055099, 68.0], [143.034897, 76.0], [145.050201, 113.0], [153.091095, 72.0], [155.070908, 63.0], [157.0495, 55.0], [159.066498, 72.0], [169.086304, 60.0], [171.065704, 54.0], [185.0802, 67.0], [199.061203, 106.0], [201.075607, 51.0], [215.092499, 85.0], [219.427597, 114.0], [219.453796, 137.0], [241.107697, 95.0], [241.468796, 48.0], [245.067993, 50.0], [245.101501, 98.0], [257.104401, 52.0], [259.118713, 74.0], [284.975311, 116.0], [285.098389, 196.0], [303.070007, 68.0], [303.108704, 515.0], [303.145386, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methoxybenzoic acid (delta mass: 92.027 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:7582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349395", "EXTRACTSCAN": "27856", "SCANS": "27856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-0900000000-d891226c7df776991bea"}, "peaks": [[89.0401, 112.0], [117.034401, 418.0], [129.033096, 67.0], [132.025208, 273.0], [133.023499, 137.0], [134.037292, 138.0], [141.028198, 35.0], [143.047897, 107.0], [155.047394, 259.0], [156.056793, 907.0], [157.063599, 409.0], [159.040207, 75.0], [167.056198, 115.0], [169.063705, 999.0], [171.043396, 194.0], [183.045197, 643.0], [184.055801, 786.0], [185.060394, 828.0], [195.046707, 332.0], [197.059692, 271.0], [213.053299, 347.0], [215.076996, 131.0], [243.069107, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 516.2955 Da; putative annotation: N/A; putative formula: C28H44N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.352000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep1:scan:2512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349396", "EXTRACTSCAN": "27857", "SCANS": "27857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-6796100000-cd49ff15722e9560dfa4"}, "peaks": [[59.011799, 11.0], [59.013302, 193.0], [69.676003, 21.0], [71.013603, 120.0], [73.029198, 25.0], [78.918701, 23.0], [78.9589, 19.0], [80.916702, 17.0], [80.965103, 40.0], [81.034599, 18.0], [83.013702, 20.0], [85.029503, 35.0], [87.008797, 45.0], [89.024498, 279.0], [96.960297, 19.0], [97.029602, 28.0], [99.008904, 20.0], [101.024696, 257.0], [113.024696, 108.0], [115.920998, 60.0], [116.928902, 96.0], [119.035301, 101.0], [125.024696, 115.0], [126.905403, 77.0], [143.035202, 54.0], [159.102997, 46.0], [161.045898, 65.0], [179.056595, 75.0], [221.067505, 24.0], [225.007996, 29.0], [235.082901, 137.0], [251.202194, 999.0], [253.093796, 46.0], [271.228302, 33.0], [287.077698, 27.0], [305.088196, 35.0], [311.167908, 14.0], [323.098999, 17.0], [397.135986, 791.0], [397.163605, 10.0], [415.146606, 275.0], [567.249878, 36.0], [649.344788, 20.0], [695.315674, 17.0], [695.368713, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 635.5498 Da; putative annotation: N/A; putative formula: C40H77NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.606000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:11445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349397", "EXTRACTSCAN": "27858", "SCANS": "27858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9300010300-771916e27250efc3d40a"}, "peaks": [[59.012501, 938.0], [69.140701, 781.0], [71.012604, 417.0], [73.919296, 79.0], [89.023003, 218.0], [89.750397, 93.0], [96.7799, 284.0], [101.023399, 247.0], [115.919296, 243.0], [119.033401, 159.0], [130.942398, 90.0], [133.599701, 89.0], [171.434204, 93.0], [179.056, 95.0], [295.227112, 86.0], [339.470093, 99.0], [469.204407, 114.0], [516.573486, 91.0], [588.536926, 403.0], [768.601501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 500.3864 Da; putative annotation: N/A; putative formula: C32H52O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.443000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_4c:scan:4336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349398", "EXTRACTSCAN": "27859", "SCANS": "27859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9730003000-3e768a3e8dbbdb87b102"}, "peaks": [[54.814201, 107.0], [59.0126, 872.0], [61.927601, 110.0], [71.012497, 419.0], [72.991798, 148.0], [73.028099, 167.0], [78.957703, 654.0], [79.956001, 408.0], [80.963799, 124.0], [85.028198, 182.0], [86.158997, 101.0], [89.023003, 458.0], [96.958603, 115.0], [101.023003, 460.0], [109.164001, 127.0], [112.039101, 144.0], [113.023003, 362.0], [117.334999, 129.0], [121.028198, 999.0], [142.049698, 137.0], [149.0569, 210.0], [152.994293, 156.0], [154.0495, 286.0], [161.044205, 164.0], [174.984695, 111.0], [200.5345, 108.0], [201.112106, 114.0], [239.662399, 120.0], [241.216095, 467.0], [242.219604, 162.0], [255.231705, 280.0], [267.261597, 132.0], [282.0513, 122.0], [350.234314, 402.0], [416.185089, 121.0], [419.750488, 120.0], [492.169708, 121.0], [635.453186, 123.0], [679.383911, 138.0], [679.439392, 871.0], [679.499084, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 32.026 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:3618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349399", "EXTRACTSCAN": "27860", "SCANS": "27860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-1eefc018e6ae66b2a390"}, "peaks": [[67.018303, 15.0], [72.992599, 261.0], [73.028999, 26.0], [83.013496, 34.0], [85.029099, 80.0], [99.008598, 27.0], [99.044998, 10.0], [101.0243, 32.0], [111.008797, 999.0], [112.0121, 69.0], [115.0401, 14.0], [118.993103, 24.0], [125.024399, 12.0], [129.019394, 38.0], [143.034897, 47.0], [154.998505, 160.0], [156.002106, 12.0], [161.0457, 18.0], [162.982697, 48.0], [173.009003, 130.0], [174.012802, 11.0], [205.035202, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 432.3255 Da; putative annotation: N/A; putative formula: C28H40N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349400", "EXTRACTSCAN": "27861", "SCANS": "27861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9300004000-573d165e7a5abf6402d5"}, "peaks": [[55.018101, 14.0], [57.033699, 24.0], [59.010201, 13.0], [59.013, 288.0], [61.987499, 12.0], [71.013199, 408.0], [72.9925, 214.0], [73.028702, 21.0], [74.023903, 11.0], [75.008102, 289.0], [85.028999, 333.0], [85.465698, 11.0], [87.008301, 134.0], [89.024101, 155.0], [92.083298, 84.0], [95.013199, 21.0], [99.0084, 64.0], [101.024101, 81.0], [103.003403, 75.0], [113.024498, 443.0], [114.027603, 11.0], [115.004097, 10.0], [115.076401, 11.0], [117.019302, 72.0], [126.2472, 11.0], [131.034698, 13.0], [138.906296, 11.0], [157.014099, 14.0], [175.025101, 47.0], [193.035706, 50.0], [259.928589, 13.0], [331.228912, 26.0], [625.359924, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098472_n:scan:1028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349401", "EXTRACTSCAN": "27862", "SCANS": "27862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-5940000000-da9e13623219a793f947"}, "peaks": [[57.0331, 56.0], [59.012402, 397.0], [69.032898, 22.0], [71.012299, 372.0], [71.048698, 59.0], [72.9916, 119.0], [73.027901, 60.0], [83.048798, 47.0], [84.020103, 22.0], [85.028, 81.0], [87.007301, 61.0], [87.043602, 107.0], [95.048599, 19.0], [96.991501, 46.0], [97.064499, 98.0], [99.043602, 31.0], [99.0802, 17.0], [115.002197, 29.0], [115.074997, 22.0], [123.080399, 25.0], [125.059502, 99.0], [125.095596, 32.0], [127.074997, 18.0], [135.080002, 49.0], [139.075104, 22.0], [141.054306, 27.0], [141.090698, 80.0], [145.0858, 50.0], [149.0961, 27.0], [151.111694, 94.0], [153.090897, 51.0], [169.122406, 95.0], [171.065201, 999.0], [173.080597, 49.0], [177.091202, 27.0], [179.070297, 17.0], [185.117599, 19.0], [185.165604, 22.0], [189.076004, 292.0], [195.1017, 172.0], [197.080994, 420.0], [201.113205, 25.0], [213.112396, 164.0], [213.147903, 71.0], [221.1185, 19.0], [239.092407, 138.0], [239.128006, 30.0], [257.005798, 21.0], [257.103302, 797.0], [257.139709, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 13.103 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Sept_m18:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349402", "EXTRACTSCAN": "27863", "SCANS": "27863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9510000000-3ebb6127dde05ae0e08a"}, "peaks": [[59.008598, 48.0], [69.028702, 26.0], [69.833099, 17.0], [71.008499, 35.0], [72.987999, 16.0], [73.024498, 19.0], [73.035599, 49.0], [74.0196, 87.0], [78.954803, 999.0], [79.953003, 130.0], [80.961403, 299.0], [81.030998, 26.0], [85.0261, 48.0], [87.005997, 25.0], [88.037697, 59.0], [89.0215, 33.0], [95.048599, 121.0], [96.959, 21.0], [96.968597, 63.0], [97.028603, 102.0], [98.023697, 19.0], [99.007797, 38.0], [99.044296, 18.0], [102.055, 25.0], [110.984299, 670.0], [111.008102, 22.0], [111.044098, 17.0], [116.070702, 44.0], [124.006401, 127.0], [125.0233, 18.0], [127.050301, 21.0], [128.0345, 78.0], [129.102402, 22.0], [130.086304, 25.0], [134.036407, 48.0], [137.059998, 23.0], [139.039307, 129.0], [143.118195, 42.0], [145.061203, 17.0], [145.097794, 27.0], [146.0448, 28.0], [155.118195, 17.0], [169.097702, 16.0], [193.050095, 68.0], [200.139893, 29.0], [212.140198, 15.0], [227.066498, 24.0], [230.114594, 18.0], [241.011703, 190.0], [244.129593, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 84.0579 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:3928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349403", "EXTRACTSCAN": "27864", "SCANS": "27864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-1196000000-b3108027ee19909346d2"}, "peaks": [[59.013599, 27.0], [61.029099, 24.0], [69.0345, 33.0], [72.992996, 33.0], [75.008598, 72.0], [97.029297, 24.0], [101.0243, 101.0], [105.055801, 40.0], [108.0327, 11.0], [109.040497, 12.0], [191.082703, 128.0], [207.087402, 125.0], [209.093094, 462.0], [251.113602, 844.0], [309.061707, 16.0], [309.119202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 140.008 Da; putative annotation: N/A; putative formula: C2N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349404", "EXTRACTSCAN": "27865", "SCANS": "27865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9530000000-d69652d623339348ebe2"}, "peaks": [[83.013702, 56.0], [89.0243, 999.0], [117.019203, 62.0], [128.0354, 12.0], [130.087296, 22.0], [140.0354, 52.0], [142.039597, 12.0], [142.050903, 278.0], [157.011703, 140.0], [170.043793, 22.0], [171.028198, 11.0], [198.038696, 19.0], [201.038193, 125.0], [202.072098, 50.0], [229.032806, 161.0], [292.104187, 37.0], [432.171906, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 641.3567 Da; putative annotation: N/A; putative formula: C36H51NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "820.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349405", "EXTRACTSCAN": "27866", "SCANS": "27866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9800000500-817054ac7be269e45c27"}, "peaks": [[59.012501, 882.0], [62.171902, 39.0], [64.589104, 29.0], [69.495399, 29.0], [71.012497, 510.0], [72.9916, 64.0], [73.028198, 119.0], [83.012398, 58.0], [85.028099, 125.0], [87.007202, 48.0], [89.023102, 663.0], [93.150597, 32.0], [97.028099, 67.0], [101.023102, 999.0], [103.038498, 112.0], [113.023102, 343.0], [118.659798, 41.0], [119.033699, 341.0], [131.0336, 66.0], [143.033905, 144.0], [147.118393, 32.0], [161.044601, 142.0], [163.059998, 144.0], [179.055405, 49.0], [205.071198, 97.0], [218.554306, 31.0], [247.081604, 56.0], [248.745804, 31.0], [391.336304, 33.0], [568.330872, 101.0], [714.388184, 817.0], [774.405212, 740.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 76.0426 Da; putative annotation: N/A; putative formula: C5H4N2O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC3:scan:285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349406", "EXTRACTSCAN": "27867", "SCANS": "27867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-50f8497bbaae0cde0812"}, "peaks": [[58.995201, 13.0], [59.014198, 79.0], [79.020699, 15.0], [83.051598, 31.0], [84.006302, 16.0], [84.989799, 32.0], [87.999496, 16.0], [93.0467, 50.0], [95.012703, 50.0], [95.024498, 109.0], [95.051003, 17.0], [103.022301, 44.0], [111.0186, 181.0], [112.0299, 55.0], [115.055298, 37.0], [123.007698, 57.0], [123.0186, 19.0], [126.985802, 19.0], [137.033798, 50.0], [138.043503, 999.0], [144.0466, 62.0], [149.042694, 42.0], [153.067505, 149.0], [154.077103, 21.0], [154.979599, 278.0], [155.082596, 235.0], [155.988403, 64.0], [156.994797, 108.0], [159.054703, 32.0], [169.123001, 145.0], [181.094696, 92.0], [185.026093, 70.0], [199.0867, 351.0], [212.059097, 25.0], [229.083694, 52.0], [229.089996, 104.0], [229.099701, 52.0], [229.181, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TRICARBALLYLIC ACID (delta mass: 100.0987 Da; putative annotation: N/A; putative formula: C5H12N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:6610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349407", "EXTRACTSCAN": "27868", "SCANS": "27868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-439c2fcb6a856d433aa1"}, "peaks": [[69.028297, 389.0], [69.876297, 27.0], [71.012199, 94.0], [85.026802, 63.0], [86.7761, 27.0], [87.039497, 999.0], [88.015099, 31.0], [89.477997, 27.0], [97.993599, 27.0], [99.346397, 27.0], [101.021698, 27.0], [113.0205, 94.0], [115.007301, 27.0], [116.920303, 31.0], [125.061302, 27.0], [126.9655, 27.0], [128.060501, 27.0], [130.081894, 27.0], [131.026093, 31.0], [145.095901, 31.0], [150.096695, 27.0], [154.942505, 31.0], [157.015396, 63.0], [161.482895, 27.0], [169.125702, 27.0], [171.098007, 27.0], [178.083694, 27.0], [178.992599, 31.0], [196.985001, 27.0], [203.049103, 27.0], [212.615601, 27.0], [213.1241, 27.0], [213.820206, 27.0], [216.031006, 27.0], [220.0215, 27.0], [238.842194, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 32.9042 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "142.929000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:47_ALA_ester_V70_F3:scan:6650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349408", "EXTRACTSCAN": "27869", "SCANS": "27869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9100000000-a24ea7b51d2fb5174152"}, "peaks": [[44.147099, 173.0], [49.9669, 160.0], [50.3708, 154.0], [50.448101, 162.0], [52.3787, 204.0], [54.116699, 227.0], [55.789001, 159.0], [57.842899, 173.0], [71.918198, 185.0], [76.3125, 182.0], [97.931198, 301.0], [98.939003, 999.0], [109.340599, 188.0], [110.020897, 190.0], [141.825607, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 358.2718 Da; putative annotation: N/A; putative formula: C20H38O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D6_499:scan:1887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349409", "EXTRACTSCAN": "27870", "SCANS": "27870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9100040000-2360b513559d97c57248"}, "peaks": [[51.2342, 16.0], [55.018002, 38.0], [57.033699, 27.0], [58.0051, 22.0], [59.012901, 239.0], [63.7953, 18.0], [65.182899, 21.0], [66.147499, 30.0], [66.150597, 38.0], [71.0131, 202.0], [72.992401, 50.0], [73.028801, 67.0], [75.008003, 943.0], [75.012199, 44.0], [83.013397, 61.0], [85.028999, 84.0], [87.008698, 23.0], [89.023903, 74.0], [95.013397, 28.0], [97.029297, 44.0], [99.0084, 26.0], [101.024101, 141.0], [113.0242, 105.0], [119.035301, 26.0], [125.024902, 37.0], [127.532402, 23.0], [137.099594, 25.0], [159.030197, 30.0], [219.051498, 74.0], [381.242493, 31.0], [405.029205, 23.0], [552.164124, 22.0], [595.237, 34.0], [595.333618, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 139.0367 Da; putative annotation: N/A; putative formula: CHN9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_A8:scan:77", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349410", "EXTRACTSCAN": "27871", "SCANS": "27871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-3920000000-c396eb78cd9ecb793c1d"}, "peaks": [[59.013199, 261.0], [68.995201, 157.0], [71.013298, 163.0], [72.992699, 58.0], [73.029099, 48.0], [75.008202, 57.0], [85.029099, 63.0], [87.008301, 51.0], [87.044899, 43.0], [89.024101, 216.0], [97.029297, 37.0], [99.008797, 42.0], [99.045097, 58.0], [101.0243, 115.0], [109.066002, 35.0], [111.045197, 34.0], [112.985603, 520.0], [113.0243, 100.0], [115.039803, 60.0], [119.035004, 46.0], [121.029404, 90.0], [123.045403, 34.0], [125.024498, 47.0], [125.060898, 38.0], [129.055801, 34.0], [131.071503, 47.0], [137.024399, 54.0], [138.032303, 146.0], [145.087006, 68.0], [153.018799, 56.0], [153.055695, 199.0], [161.082001, 86.0], [173.082306, 35.0], [175.097794, 66.0], [179.0354, 43.0], [179.056305, 49.0], [181.014603, 36.0], [182.022095, 206.0], [187.0979, 36.0], [196.037903, 61.0], [197.045502, 999.0], [197.082794, 46.0], [211.061096, 139.0], [224.032104, 72.0], [239.056198, 693.0], [269.065796, 49.0], [299.076996, 124.0], [359.099396, 39.0], [359.167206, 85.0], [359.212585, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 620.5663 Da; putative annotation: N/A; putative formula: C40H77O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.622000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9341", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349411", "EXTRACTSCAN": "27872", "SCANS": "27872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5541002900-384b1c3d4dea936465cd"}, "peaks": [[59.012699, 190.0], [71.012802, 110.0], [71.792503, 22.0], [87.007698, 15.0], [89.023399, 280.0], [90.026901, 25.0], [101.023598, 166.0], [113.023598, 80.0], [119.034302, 139.0], [131.034607, 19.0], [143.034805, 48.0], [161.045502, 46.0], [179.056, 136.0], [180.060104, 21.0], [253.216904, 39.0], [281.248108, 440.0], [334.282715, 23.0], [335.285095, 15.0], [339.326294, 141.0], [535.376099, 35.0], [618.585022, 33.0], [619.588074, 184.0], [637.601807, 23.0], [799.646179, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 150.0498 Da; putative annotation: N/A; putative formula: C9H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:6180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349412", "EXTRACTSCAN": "27873", "SCANS": "27873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6501900000-69f2063acb6e060c4fc8"}, "peaks": [[55.501999, 31.0], [59.012798, 133.0], [66.273598, 31.0], [71.012703, 107.0], [72.793503, 33.0], [74.190498, 37.0], [74.943604, 30.0], [75.6334, 29.0], [78.958, 130.0], [89.0233, 273.0], [96.959, 172.0], [99.812302, 28.0], [101.0233, 114.0], [106.570503, 30.0], [113.023201, 86.0], [119.033997, 115.0], [131.034393, 30.0], [141.302994, 32.0], [145.014999, 36.0], [145.194901, 31.0], [149.044693, 133.0], [155.637695, 30.0], [157.454605, 29.0], [164.656601, 32.0], [179.054596, 48.0], [183.612595, 42.0], [185.158005, 31.0], [211.207596, 28.0], [270.612793, 33.0], [277.242096, 33.0], [313.237305, 43.0], [315.179413, 35.0], [324.433594, 32.0], [331.248108, 55.0], [447.224091, 173.0], [454.737, 34.0], [480.980103, 36.0], [493.174988, 999.0], [493.300995, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 32.0259 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL45_M10_S3_W1:scan:1371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349413", "EXTRACTSCAN": "27874", "SCANS": "27874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-9200000000-c4386fd4700e901d0052"}, "peaks": [[55.018398, 201.0], [57.0355, 123.0], [59.014599, 999.0], [69.039803, 180.0], [71.014, 205.0], [73.030998, 301.0], [83.012299, 49.0], [83.048103, 148.0], [85.028702, 450.0], [89.025101, 435.0], [92.0271, 104.0], [93.031502, 105.0], [101.041901, 109.0], [103.055199, 55.0], [115.038498, 174.0], [147.042496, 99.0], [165.076904, 487.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Thr (delta mass: 67.9877 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_C_FrNEG:scan:5755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349414", "EXTRACTSCAN": "27875", "SCANS": "27875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400000000-7cec2b7ac3735cd1c9f7"}, "peaks": [[58.029099, 46.0], [58.029301, 77.0], [58.029499, 88.0], [58.029701, 61.0], [74.023598, 109.0], [74.023903, 360.0], [74.0242, 684.0], [74.024498, 999.0], [74.024803, 906.0], [74.025101, 558.0], [74.025398, 238.0], [74.025703, 60.0], [79.9571, 48.0], [79.957397, 59.0], [79.957802, 44.0], [85.040497, 40.0], [85.040802, 48.0], [87.055298, 75.0], [87.055702, 201.0], [87.056099, 338.0], [87.056503, 412.0], [87.0569, 304.0], [87.057198, 171.0], [87.057602, 53.0], [96.959503, 51.0], [96.959999, 79.0], [96.960403, 73.0], [96.960899, 44.0], [118.050301, 42.0], [118.050903, 61.0], [118.051498, 54.0], [131.043793, 46.0], [131.044495, 170.0], [131.045197, 348.0], [131.046005, 534.0], [131.046707, 524.0], [131.047394, 335.0], [131.048096, 159.0], [131.048798, 45.0], [175.069901, 52.0], [175.070999, 116.0], [175.072098, 184.0], [175.073196, 191.0], [175.074295, 124.0], [175.075394, 60.0], [219.095993, 66.0], [219.097595, 113.0], [219.099106, 141.0], [219.100601, 106.0], [219.102203, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 607.5189 Da; putative annotation: N/A; putative formula: C38H65N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.575000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E4_NEG:scan:8105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349415", "EXTRACTSCAN": "27876", "SCANS": "27876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9310010400-2d11cc721ca21090fe5d"}, "peaks": [[55.849098, 103.0], [59.012402, 851.0], [71.012398, 410.0], [78.957199, 131.0], [87.1633, 117.0], [89.022903, 200.0], [101.022797, 131.0], [115.9189, 211.0], [119.033203, 151.0], [179.054901, 150.0], [207.915894, 127.0], [242.644196, 121.0], [261.608093, 111.0], [333.631989, 121.0], [418.387299, 128.0], [560.501587, 325.0], [740.566223, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kanokoside D (delta mass: 76.1614 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:12422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349416", "EXTRACTSCAN": "27877", "SCANS": "27877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9600001000-6e01b7e0fdfdf8c05184"}, "peaks": [[52.659698, 52.0], [57.184799, 49.0], [59.013, 657.0], [59.564098, 64.0], [63.662601, 59.0], [71.0131, 590.0], [73.028801, 242.0], [75.008003, 89.0], [83.013397, 74.0], [85.0289, 269.0], [89.023903, 523.0], [91.247704, 64.0], [93.169296, 64.0], [95.0131, 63.0], [97.155998, 63.0], [98.734802, 63.0], [99.008598, 92.0], [100.421402, 57.0], [100.916199, 79.0], [101.024101, 999.0], [111.008698, 77.0], [112.985497, 117.0], [113.0242, 377.0], [113.066002, 58.0], [119.034698, 161.0], [121.527802, 64.0], [161.045197, 90.0], [194.882599, 63.0], [243.615097, 73.0], [259.993988, 76.0], [314.826691, 60.0], [316.118011, 69.0], [322.726807, 69.0], [491.357513, 110.0], [545.993225, 75.0], [653.409485, 286.0], [654.410217, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Androstan-3-ol-17-one 3-glucuronide (delta mass: 60.0228 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060040:scan:2095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349417", "EXTRACTSCAN": "27878", "SCANS": "27878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0002390000-d9d7fcb57dccebc57b63"}, "peaks": [[131.516296, 11.0], [157.014099, 15.0], [175.024704, 13.0], [313.216888, 14.0], [331.227295, 64.0], [349.237793, 130.0], [377.232788, 22.0], [385.237793, 29.0], [391.247986, 43.0], [403.248199, 45.0], [407.243408, 86.0], [419.243195, 43.0], [445.258911, 32.0], [449.253204, 20.0], [463.269196, 28.0], [465.248688, 111.0], [507.259399, 999.0], [508.262604, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 223.2297 Da; putative annotation: N/A; putative formula: C15H29N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:2376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349418", "EXTRACTSCAN": "27879", "SCANS": "27879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kk9-9604000000-c9e7cc14787b6b9c7bd5"}, "peaks": [[55.018101, 48.0], [57.033901, 36.0], [59.0131, 562.0], [71.013199, 419.0], [72.992401, 50.0], [73.0289, 243.0], [79.904503, 25.0], [83.013199, 143.0], [85.029099, 286.0], [89.0242, 155.0], [95.013496, 50.0], [99.008698, 99.0], [101.017403, 35.0], [101.0242, 960.0], [101.030998, 39.0], [101.5476, 23.0], [113.024399, 177.0], [119.034897, 40.0], [159.029404, 36.0], [161.045593, 176.0], [375.237488, 19.0], [375.274811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 195.0542 Da; putative annotation: N/A; putative formula: C10H13NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349419", "EXTRACTSCAN": "27880", "SCANS": "27880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9500000000-ddf27712d9d63a75dd35"}, "peaks": [[50.993198, 29.0], [55.0186, 60.0], [57.034401, 77.0], [59.013802, 474.0], [71.014, 587.0], [72.982201, 34.0], [72.989197, 38.0], [72.993103, 86.0], [75.008904, 210.0], [75.290298, 38.0], [79.957901, 62.0], [85.029999, 489.0], [87.009102, 162.0], [89.0252, 32.0], [93.034897, 41.0], [95.014603, 65.0], [96.9608, 47.0], [99.009499, 141.0], [103.8899, 38.0], [104.938698, 36.0], [113.025597, 455.0], [117.020699, 40.0], [143.108795, 999.0], [175.025604, 190.0], [241.178299, 34.0], [319.140686, 160.0], [453.606995, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl Orsellinate (delta mass: 130.0421 Da; putative annotation: N/A; putative formula: C9H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01002-013-2:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349420", "EXTRACTSCAN": "27881", "SCANS": "27881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fa9-0390000000-3ca6d681603e7040f945"}, "peaks": [[60.0541, 21.0], [60.056999, 21.0], [93.0345, 99.0], [102.948799, 102.0], [108.022003, 69.0], [119.050499, 14.0], [120.939201, 21.0], [121.029602, 111.0], [129.019501, 55.0], [133.029694, 282.0], [134.033203, 18.0], [136.910095, 43.0], [145.029602, 225.0], [145.039795, 15.0], [146.033203, 14.0], [146.938705, 257.0], [147.045303, 52.0], [149.061005, 65.0], [177.055496, 20.0], [178.858505, 25.0], [189.019302, 519.0], [189.035706, 22.0], [190.027405, 207.0], [190.928894, 26.0], [191.071503, 25.0], [203.035202, 56.0], [204.042892, 823.0], [205.0504, 376.0], [206.054306, 24.0], [208.9552, 14.0], [209.060806, 24.0], [223.076797, 74.0], [235.076599, 765.0], [236.0802, 91.0], [237.055695, 184.0], [237.092804, 60.0], [239.848404, 15.0], [251.071793, 216.0], [252.079102, 82.0], [267.103607, 16.0], [278.058807, 20.0], [279.066315, 999.0], [280.070007, 152.0], [283.097687, 725.0], [284.099701, 96.0], [295.0625, 125.0], [296.069, 351.0], [297.073608, 48.0], [311.058289, 17.0], [311.092285, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 310.1052 Da; putative annotation: N/A; putative formula: C15H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349421", "EXTRACTSCAN": "27882", "SCANS": "27882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5931000000-f130102332398c36c0c5"}, "peaks": [[59.012402, 348.0], [59.421398, 77.0], [60.046799, 68.0], [65.882698, 83.0], [66.624802, 104.0], [71.012497, 443.0], [85.028198, 159.0], [87.007004, 106.0], [89.022903, 484.0], [91.798897, 81.0], [101.022903, 520.0], [107.866402, 82.0], [109.028603, 87.0], [113.022903, 531.0], [119.033699, 214.0], [121.551003, 97.0], [123.0439, 141.0], [125.023201, 217.0], [150.030701, 204.0], [151.038895, 842.0], [179.055603, 186.0], [193.050705, 100.0], [208.408798, 79.0], [221.065994, 192.0], [253.071594, 999.0], [300.321899, 76.0], [309.5979, 80.0], [327.108307, 138.0], [355.103607, 187.0], [408.977814, 92.0], [423.8396, 100.0], [503.626495, 92.0], [556.121887, 87.0], [604.729614, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 72.0587 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349422", "EXTRACTSCAN": "27883", "SCANS": "27883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-8940000000-8b4c5ba2f944f7e5bb15"}, "peaks": [[53.322201, 58.0], [55.019199, 65.0], [59.014099, 813.0], [61.029701, 91.0], [62.566399, 51.0], [71.014099, 681.0], [72.993896, 65.0], [73.029701, 297.0], [74.592201, 49.0], [81.327797, 56.0], [82.616203, 60.0], [83.014503, 63.0], [85.0298, 326.0], [87.009399, 101.0], [89.025002, 161.0], [99.009697, 60.0], [101.024803, 999.0], [102.0289, 49.0], [112.986099, 95.0], [113.025002, 336.0], [114.918404, 61.0], [120.997597, 183.0], [129.0569, 120.0], [159.031296, 91.0], [161.046799, 199.0], [163.044098, 415.0], [168.889297, 74.0], [177.554993, 59.0], [188.804398, 54.0], [194.890701, 295.0], [194.9254, 298.0], [203.457199, 61.0], [206.893295, 79.0], [207.1035, 64.0], [222.884995, 638.0], [222.923004, 197.0], [222.977097, 58.0], [251.060104, 242.0], [251.115707, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 714.9817 Da; putative annotation: N/A; putative formula: C22H17N7O13S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "894.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A4_Peach_Peach1:scan:4317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349423", "EXTRACTSCAN": "27884", "SCANS": "27884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-9520110000-b72bf17439b968350f2c"}, "peaks": [[56.889999, 82.0], [59.013199, 999.0], [59.200699, 82.0], [65.998299, 152.0], [71.0131, 820.0], [85.0289, 147.0], [89.0243, 950.0], [89.028999, 86.0], [90.999802, 224.0], [91.224998, 107.0], [100.960899, 217.0], [101.024399, 644.0], [103.097702, 115.0], [110.425003, 102.0], [112.985901, 177.0], [113.024696, 168.0], [119.034897, 177.0], [132.1492, 108.0], [133.782394, 102.0], [137.640305, 101.0], [156.437103, 106.0], [169.736206, 100.0], [173.004395, 109.0], [179.0578, 125.0], [255.234604, 141.0], [281.937805, 870.0], [310.829407, 105.0], [315.943909, 160.0], [351.102386, 96.0], [438.390594, 483.0], [444.673798, 131.0], [463.058289, 127.0], [523.955078, 134.0], [531.161499, 126.0], [543.963928, 180.0], [786.971191, 139.0], [805.988281, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 132.042 Da; putative annotation: D-RIBOSE; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349424", "EXTRACTSCAN": "27885", "SCANS": "27885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kk-8980000000-4fe728a84ce212742a60"}, "peaks": [[55.017601, 35.0], [57.033401, 46.0], [59.0126, 153.0], [71.012703, 158.0], [72.991898, 44.0], [73.028397, 56.0], [75.007698, 81.0], [77.023499, 36.0], [81.033401, 53.0], [83.012604, 139.0], [85.028297, 275.0], [85.816902, 35.0], [85.999802, 37.0], [87.0075, 415.0], [89.023201, 73.0], [95.012604, 39.0], [97.028198, 87.0], [99.0075, 51.0], [99.043999, 38.0], [100.621399, 35.0], [101.023201, 257.0], [103.0028, 49.0], [106.791702, 38.0], [109.028297, 135.0], [111.007698, 146.0], [111.044197, 59.0], [112.039398, 40.0], [113.0233, 153.0], [121.028297, 38.0], [125.023201, 107.0], [127.039001, 35.0], [129.018204, 252.0], [132.593597, 37.0], [136.039307, 55.0], [139.0392, 36.0], [143.034103, 116.0], [155.034103, 36.0], [159.027695, 38.0], [163.060501, 153.0], [163.230606, 40.0], [181.669998, 39.0], [189.103302, 40.0], [190.087097, 108.0], [193.273193, 37.0], [200.453903, 38.0], [207.113602, 56.0], [216.581406, 661.0], [251.104004, 147.0], [263.078003, 66.0], [295.104401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxytetronic acid - 40.0 eV (delta mass: 340.2247 Da; putative annotation: N/A; putative formula: C19H32O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN12a:scan:7177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349425", "EXTRACTSCAN": "27886", "SCANS": "27886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-36e4fd17437c396986d9"}, "peaks": [[59.012299, 999.0], [71.0121, 102.0], [73.027802, 28.0], [83.012398, 14.0], [85.027802, 31.0], [87.043503, 12.0], [89.022697, 47.0], [99.007301, 17.0], [101.022797, 97.0], [101.059303, 17.0], [113.022797, 66.0], [119.033798, 16.0], [161.044403, 40.0], [399.238403, 18.0], [417.249115, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-HYDROXYINDOLE (delta mass: 26.9825 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048153TP36_1Philic_P3A10_01_14242:scan:941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349426", "EXTRACTSCAN": "27887", "SCANS": "27887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9200000000-201ba34195cd39268e6c"}, "peaks": [[21.911501, 33.0], [24.376801, 64.0], [32.5336, 15.0], [35.686699, 67.0], [39.088799, 15.0], [41.971199, 30.0], [41.9986, 999.0], [42.042198, 21.0], [42.060699, 15.0], [42.336899, 19.0], [44.7939, 13.0], [49.054199, 13.0], [50.1059, 15.0], [51.649101, 15.0], [58.416, 96.0], [60.541401, 15.0], [60.9935, 80.0], [61.988499, 55.0], [62.130798, 40.0], [64.9487, 40.0], [65.014503, 248.0], [65.494202, 46.0], [66.000999, 61.0], [69.009903, 65.0], [77.015297, 99.0], [83.930901, 62.0], [86.431297, 15.0], [88.054001, 67.0], [88.1576, 40.0], [88.982201, 19.0], [89.016197, 86.0], [89.068001, 24.0], [90.008904, 62.0], [90.196899, 21.0], [90.366699, 15.0], [91.810699, 30.0], [91.898903, 31.0], [93.009399, 64.0], [100.298897, 15.0], [100.934402, 65.0], [103.203499, 22.0], [112.489601, 15.0], [113.9021, 15.0], [116.051201, 87.0], [131.024506, 83.0], [132.046707, 56.0], [139.609604, 15.0], [145.889801, 98.0], [157.992905, 64.0], [158.033493, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 32.0054 Da; putative annotation: N/A; putative formula: C4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349427", "EXTRACTSCAN": "27888", "SCANS": "27888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l7r-7900000000-265c10191aa4e3ab8f0f"}, "peaks": [[55.0182, 29.0], [57.033798, 32.0], [58.005402, 19.0], [59.0131, 754.0], [69.033997, 31.0], [71.013496, 999.0], [72.9925, 29.0], [73.029099, 350.0], [81.034302, 13.0], [83.013496, 73.0], [85.028702, 164.0], [87.008202, 31.0], [89.024101, 637.0], [91.040001, 14.0], [92.993103, 93.0], [95.013397, 24.0], [95.050301, 15.0], [97.029297, 82.0], [101.0243, 899.0], [108.021301, 42.0], [109.029297, 28.0], [109.066101, 40.0], [112.985497, 28.0], [113.024498, 132.0], [115.040001, 46.0], [119.034798, 99.0], [121.050797, 16.0], [122.036903, 28.0], [123.008102, 18.0], [123.045799, 13.0], [131.035004, 52.0], [136.983902, 165.0], [137.024902, 38.0], [137.061401, 65.0], [139.039795, 52.0], [148.016495, 16.0], [149.0242, 34.0], [149.044601, 18.0], [151.003601, 21.0], [153.055893, 17.0], [161.024796, 37.0], [161.046295, 13.0], [163.039993, 15.0], [163.061707, 91.0], [166.026596, 977.0], [167.029907, 28.0], [180.972702, 19.0], [181.016495, 19.0], [181.0513, 277.0], [181.072098, 956.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 235.8342 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096920_n:scan:103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349428", "EXTRACTSCAN": "27889", "SCANS": "27889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-6490000000-7863647e9ed09214081b"}, "peaks": [[59.012402, 323.0], [71.012299, 195.0], [73.027901, 62.0], [73.852501, 36.0], [75.007202, 46.0], [78.957397, 141.0], [85.027802, 42.0], [87.007202, 58.0], [89.022903, 399.0], [93.848198, 38.0], [96.958603, 414.0], [101.023003, 398.0], [113.023003, 175.0], [119.033798, 93.0], [125.023003, 118.0], [130.920807, 42.0], [131.969696, 45.0], [143.033905, 58.0], [156.416306, 47.0], [161.044403, 51.0], [164.934204, 124.0], [179.055298, 83.0], [235.083099, 47.0], [238.878098, 212.0], [239.880005, 68.0], [250.919296, 435.0], [253.092697, 84.0], [256.849487, 81.0], [256.899902, 79.0], [260.875793, 64.0], [262.869598, 66.0], [276.84729, 60.0], [278.845795, 97.0], [278.915192, 999.0], [278.944794, 83.0], [318.917694, 130.0], [358.845001, 60.0], [414.760193, 92.0], [415.145203, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(Cyanomethyl)-1H-indole-2-carboxylic acid (delta mass: 73.9921 Da; putative annotation: N/A; putative formula: C2H3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:1808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349429", "EXTRACTSCAN": "27890", "SCANS": "27890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0290000000-f8642ead7663251f23ec"}, "peaks": [[59.012901, 26.0], [64.981499, 18.0], [67.1828, 19.0], [70.399902, 19.0], [70.500999, 17.0], [103.919403, 21.0], [115.919899, 35.0], [116.928001, 61.0], [124.18, 18.0], [133.204895, 17.0], [143.106903, 23.0], [171.101593, 55.0], [197.026901, 25.0], [199.042297, 68.0], [220.383301, 62.0], [225.022003, 28.0], [227.037903, 100.0], [229.053101, 999.0], [229.0746, 14.0], [229.122803, 62.0], [273.045013, 44.0], [273.114288, 43.0], [273.170685, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 108.095 Da; putative annotation: N/A; putative formula: C8H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:1008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349430", "EXTRACTSCAN": "27891", "SCANS": "27891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9530000000-15bc2cca65acf0960aed"}, "peaks": [[57.033298, 137.0], [57.953201, 40.0], [58.0047, 63.0], [59.012501, 999.0], [66.876198, 45.0], [69.033203, 110.0], [71.012398, 132.0], [71.048698, 105.0], [73.028099, 155.0], [79.444702, 50.0], [79.956001, 62.0], [83.048897, 282.0], [85.028, 553.0], [87.044197, 48.0], [88.0392, 61.0], [95.049004, 66.0], [97.028503, 52.0], [97.064499, 67.0], [101.023499, 45.0], [101.059601, 65.0], [105.935204, 57.0], [106.617203, 49.0], [107.085297, 150.0], [109.064697, 72.0], [115.038902, 341.0], [123.080498, 130.0], [125.095596, 77.0], [137.0345, 69.0], [137.095795, 141.0], [139.112, 75.0], [166.037506, 305.0], [171.639694, 49.0], [199.050201, 82.0], [210.999496, 60.0], [253.143799, 123.0], [271.154999, 912.0], [271.22879, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 97.0157 Da; putative annotation: N/A; putative formula: C4H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349431", "EXTRACTSCAN": "27892", "SCANS": "27892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u1-3529000000-ce9a364bbf613281e982"}, "peaks": [[59.013401, 173.0], [66.641098, 48.0], [66.964699, 58.0], [71.013603, 100.0], [75.008598, 183.0], [78.325996, 58.0], [79.967003, 53.0], [81.123299, 55.0], [85.029297, 295.0], [87.769897, 58.0], [92.061798, 66.0], [94.918503, 58.0], [95.013802, 85.0], [96.009201, 180.0], [98.024597, 55.0], [99.008598, 180.0], [103.003799, 66.0], [104.035301, 196.0], [113.024399, 855.0], [113.0354, 470.0], [117.019699, 133.0], [146.060898, 366.0], [172.076996, 119.0], [175.024994, 152.0], [190.051498, 257.0], [204.066101, 135.0], [217.098801, 87.0], [239.083206, 115.0], [244.062698, 81.0], [256.109497, 144.0], [261.088898, 99.0], [274.119995, 82.0], [286.069214, 76.0], [287.103485, 142.0], [289.548004, 73.0], [301.083893, 406.0], [318.110992, 170.0], [331.093689, 999.0], [348.120789, 590.0], [366.082703, 931.0], [366.123993, 833.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 251.094 Da; putative annotation: N/A; putative formula: C8H17N3O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_D9:scan:867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349432", "EXTRACTSCAN": "27893", "SCANS": "27893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9606060000-81a6849cf012181b739e"}, "peaks": [[55.527401, 105.0], [59.0131, 414.0], [71.013298, 268.0], [71.884102, 123.0], [76.946198, 123.0], [79.432404, 104.0], [83.616798, 109.0], [89.023903, 248.0], [101.024498, 363.0], [111.300499, 108.0], [112.343498, 123.0], [113.0243, 198.0], [128.510895, 114.0], [158.7827, 122.0], [343.119598, 143.0], [353.660004, 151.0], [359.151001, 187.0], [389.157593, 603.0], [551.213684, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-5-hydroxybenzoic acid (delta mass: 30.01 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349433", "EXTRACTSCAN": "27894", "SCANS": "27894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-70144f120e43a5611c0d"}, "peaks": [[68.014397, 16.0], [79.958702, 86.0], [80.051498, 69.0], [80.966499, 17.0], [94.029999, 75.0], [107.039101, 100.0], [108.0448, 999.0], [110.023804, 20.0], [112.040298, 102.0], [118.030197, 84.0], [120.043098, 307.0], [120.053802, 32.0], [138.032806, 68.0], [152.040802, 167.0], [182.044403, 143.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"8-{[2-(4-methoxyphenyl)-5-methyl(1,3-oxazol-4-yl)]methylthio}-2,9-dimethylhydr opurin-6-one CollisionEnergy:205060\"\" (delta mass: 5.3864 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S079:scan:7901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349434", "EXTRACTSCAN": "27895", "SCANS": "27895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6y-0915200000-96bb314f91aede6d1220"}, "peaks": [[113.026604, 59.0], [121.029297, 42.0], [124.015297, 34.0], [125.024002, 68.0], [136.016098, 30.0], [144.046295, 24.0], [149.062805, 68.0], [150.055893, 216.0], [151.061996, 35.0], [152.065506, 25.0], [158.078705, 26.0], [175.026794, 57.0], [176.032303, 37.0], [181.031799, 48.0], [189.074493, 28.0], [190.052002, 139.0], [191.003799, 60.0], [193.019104, 100.0], [193.039703, 46.0], [194.046799, 999.0], [195.048798, 207.0], [195.065796, 37.0], [196.055496, 50.0], [204.983704, 66.0], [208.040405, 44.0], [211.0625, 88.0], [218.997894, 75.0], [223.059906, 79.0], [229.023697, 61.0], [277.11911, 67.0], [317.088715, 27.0], [361.0466, 29.0], [395.117188, 61.0], [395.151306, 151.0], [396.104706, 85.0], [396.132812, 61.0], [397.074188, 51.0], [397.119598, 136.0], [397.165192, 45.0], [398.052002, 65.0], [398.121613, 197.0], [398.137085, 36.0], [399.024689, 77.0], [399.092102, 435.0], [399.111389, 41.0], [399.125397, 73.0], [399.158813, 30.0], [400.096191, 223.0], [400.134094, 46.0], [401.112793, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 650.4596 Da; putative annotation: N/A; putative formula: C39H62N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "829.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349435", "EXTRACTSCAN": "27896", "SCANS": "27896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9501050000-b368ace34a34660eb616"}, "peaks": [[53.721199, 41.0], [55.018101, 73.0], [59.0131, 588.0], [65.215202, 44.0], [71.013298, 321.0], [73.028999, 80.0], [85.029198, 162.0], [89.0242, 324.0], [99.009102, 55.0], [101.0242, 504.0], [113.024399, 161.0], [119.035004, 177.0], [161.045898, 96.0], [168.803604, 47.0], [245.172195, 55.0], [267.877808, 53.0], [272.220795, 55.0], [341.849701, 58.0], [347.244202, 137.0], [509.296906, 999.0], [698.964783, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380251-01! (delta mass: 921.0009 Da; putative annotation: N/A; putative formula: C77H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1336.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_RA2_01_2964:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349436", "EXTRACTSCAN": "27897", "SCANS": "27897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0009000000-af9a28cf32f199f6eb76"}, "peaks": [[72.996101, 11.0], [279.067505, 17.0], [293.122894, 17.0], [295.100494, 84.0], [296.105499, 133.0], [309.114502, 999.0], [310.115814, 110.0], [311.134186, 14.0], [321.119812, 12.0], [339.124908, 771.0], [340.127594, 102.0], [383.114105, 348.0], [384.119293, 48.0], [415.142792, 125.0], [416.140198, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 100.0048 Da; putative annotation: N/A; putative formula: C6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:4047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349437", "EXTRACTSCAN": "27898", "SCANS": "27898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-a8914c1efebcddbb3699"}, "peaks": [[52.725899, 41.0], [53.391102, 41.0], [55.052898, 41.0], [55.765999, 48.0], [58.918201, 41.0], [59.012901, 51.0], [62.2841, 48.0], [65.214203, 47.0], [71.013298, 51.0], [73.2369, 45.0], [78.681396, 46.0], [88.794998, 62.0], [101.024101, 310.0], [102.517998, 52.0], [103.920097, 69.0], [117.019302, 69.0], [117.141197, 47.0], [117.607201, 50.0], [135.030106, 142.0], [135.045105, 124.0], [155.209305, 63.0], [163.039993, 999.0], [164.043701, 67.0], [165.5242, 58.0], [191.035004, 445.0], [192.038605, 71.0], [215.156296, 53.0], [220.901596, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 208.0268 Da; putative annotation: N/A; putative formula: C4H8N4O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349438", "EXTRACTSCAN": "27899", "SCANS": "27899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btj-9510000000-13f02cc7e83599cd2e4c"}, "peaks": [[54.890999, 35.0], [55.1842, 34.0], [56.989201, 44.0], [57.0331, 180.0], [58.677101, 34.0], [59.012501, 774.0], [71.012398, 536.0], [72.9916, 205.0], [73.027802, 110.0], [75.007301, 290.0], [81.150497, 44.0], [83.012497, 60.0], [85.028, 999.0], [85.032799, 81.0], [87.0075, 254.0], [87.011803, 43.0], [89.022903, 243.0], [94.319504, 45.0], [95.012299, 240.0], [95.048798, 54.0], [99.007103, 458.0], [101.023003, 49.0], [103.002296, 146.0], [108.019997, 58.0], [109.027901, 51.0], [113.022903, 884.0], [115.002296, 111.0], [117.017998, 178.0], [129.017807, 102.0], [134.035995, 433.0], [135.044907, 71.0], [137.059402, 81.0], [149.059402, 382.0], [151.075195, 103.0], [161.047302, 47.0], [163.075394, 87.0], [163.112106, 154.0], [165.054596, 69.0], [173.590805, 61.0], [175.0233, 98.0], [207.065704, 555.0], [207.1017, 166.0], [303.086914, 64.0], [369.778595, 46.0], [383.053192, 86.0], [383.097198, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 356.1843 Da; putative annotation: N/A; putative formula: C18H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349439", "EXTRACTSCAN": "27900", "SCANS": "27900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1630090000-f31a0d48766fcccc9946"}, "peaks": [[59.016602, 47.0], [71.015999, 40.0], [73.029999, 17.0], [89.025902, 119.0], [101.025101, 89.0], [113.024597, 48.0], [119.035004, 108.0], [125.023697, 10.0], [131.034607, 69.0], [143.034302, 28.0], [149.045807, 32.0], [159.030106, 17.0], [161.044998, 176.0], [179.056, 137.0], [193.124603, 16.0], [211.134903, 51.0], [221.066498, 294.0], [222.068802, 12.0], [253.077698, 11.0], [373.185394, 26.0], [517.226685, 12.0], [535.244873, 999.0], [535.330505, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 432.2355 Da; putative annotation: N/A; putative formula: C19H24N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run187:scan:3861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349440", "EXTRACTSCAN": "27901", "SCANS": "27901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5301091000-e366b77adec8ab943c7e"}, "peaks": [[59.013199, 336.0], [71.013397, 127.0], [73.028999, 33.0], [85.029297, 49.0], [89.0243, 53.0], [95.014198, 12.0], [99.009102, 16.0], [101.024498, 110.0], [113.024498, 74.0], [119.035202, 25.0], [159.030304, 15.0], [161.045593, 126.0], [179.056396, 18.0], [227.165207, 20.0], [389.218506, 133.0], [551.270874, 999.0], [611.291626, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 336.1566 Da; putative annotation: Propofol .beta.-D-glucuronide; putative formula: C18H24O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349441", "EXTRACTSCAN": "27902", "SCANS": "27902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9500050000-f4fc399183d3c3b5c727"}, "peaks": [[52.135799, 22.0], [57.033001, 55.0], [58.004601, 58.0], [58.800499, 35.0], [59.012501, 187.0], [66.684998, 23.0], [71.012398, 236.0], [72.9916, 201.0], [75.007301, 206.0], [85.028, 281.0], [87.007202, 93.0], [89.022797, 97.0], [91.793701, 45.0], [95.012199, 56.0], [99.007202, 110.0], [103.002403, 48.0], [106.280296, 23.0], [112.015099, 47.0], [113.022903, 349.0], [117.017998, 39.0], [129.017593, 34.0], [132.7117, 23.0], [133.012894, 67.0], [136.789597, 23.0], [147.533707, 26.0], [153.0168, 40.0], [154.994904, 85.0], [157.012604, 33.0], [175.0242, 59.0], [193.034195, 133.0], [257.029694, 25.0], [282.842407, 31.0], [353.232391, 26.0], [373.186707, 102.0], [458.431793, 27.0], [472.878693, 33.0], [529.190918, 999.0], [529.267822, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 149.0262 Da; putative annotation: N/A; putative formula: C3H7N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:8225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349442", "EXTRACTSCAN": "27903", "SCANS": "27903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9460000000-6edf35e77de47f339d6b"}, "peaks": [[50.071201, 88.0], [59.012798, 895.0], [61.267899, 79.0], [61.345798, 93.0], [71.012703, 417.0], [75.037804, 85.0], [81.475601, 93.0], [89.023399, 999.0], [106.342598, 97.0], [110.316498, 113.0], [131.033997, 118.0], [137.685699, 92.0], [149.044998, 146.0], [150.055298, 208.0], [163.908401, 94.0], [166.050095, 386.0], [190.442993, 99.0], [221.868698, 125.0], [238.071793, 299.0], [252.065903, 279.0], [280.059906, 172.0], [298.073212, 226.0], [298.10849, 408.0], [298.177887, 113.0], [298.215088, 122.0], [298.249786, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3',4',5,7-Tetrahydroxy-3-methoxyflavone (delta mass: 190.0477 Da; putative annotation: N/A; putative formula: C7H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:10141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349443", "EXTRACTSCAN": "27904", "SCANS": "27904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1419000000-fea2f4c09f56044efab1"}, "peaks": [[51.814899, 41.0], [56.265301, 53.0], [69.2453, 39.0], [72.267403, 45.0], [73.028999, 42.0], [97.5681, 46.0], [98.236603, 50.0], [101.924896, 53.0], [102.151901, 62.0], [104.683502, 49.0], [104.962303, 48.0], [105.425697, 49.0], [107.487198, 51.0], [109.740601, 47.0], [113.5783, 51.0], [120.8908, 49.0], [125.024101, 71.0], [151.003204, 93.0], [169.013901, 61.0], [178.998596, 90.0], [182.536804, 55.0], [190.553497, 55.0], [237.564194, 50.0], [245.964905, 51.0], [247.243607, 54.0], [271.024811, 125.0], [282.085205, 54.0], [282.792206, 52.0], [287.111511, 48.0], [300.027588, 999.0], [301.033813, 310.0], [302.039001, 61.0], [315.051788, 114.0], [318.4198, 65.0], [319.984802, 57.0], [323.017914, 117.0], [332.586792, 48.0], [337.782715, 49.0], [365.12439, 55.0], [391.004913, 105.0], [403.971191, 54.0], [416.231506, 57.0], [451.152191, 59.0], [502.759888, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 254.0579 Da; putative annotation: N/A; putative formula: C15H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349444", "EXTRACTSCAN": "27905", "SCANS": "27905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pc-0389000000-c42fb6619d9b1be3d1d3"}, "peaks": [[71.012497, 21.0], [85.028297, 55.0], [99.044098, 22.0], [99.924599, 35.0], [109.028397, 54.0], [123.043999, 61.0], [125.0233, 18.0], [129.018402, 19.0], [137.023499, 40.0], [149.023499, 57.0], [150.031296, 18.0], [151.039001, 156.0], [161.023605, 73.0], [163.0392, 80.0], [177.018997, 18.0], [178.026398, 72.0], [181.049805, 99.0], [182.021103, 19.0], [193.050201, 20.0], [197.045105, 44.0], [205.013794, 89.0], [207.029602, 29.0], [208.036896, 35.0], [227.071106, 47.0], [235.024796, 37.0], [241.087006, 84.0], [243.066299, 93.0], [255.066299, 29.0], [256.037903, 56.0], [257.081909, 80.0], [269.082214, 88.0], [271.061401, 96.0], [272.064087, 20.0], [281.082001, 42.0], [283.061401, 29.0], [285.077087, 999.0], [286.080414, 188.0], [287.083313, 18.0], [297.077087, 157.0], [298.080597, 32.0], [299.092407, 24.0], [313.072205, 989.0], [314.0755, 197.0], [315.087585, 417.0], [316.09079, 93.0], [325.072693, 44.0], [327.087891, 30.0], [343.082489, 483.0], [344.085999, 114.0], [355.082794, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Chloro-9H-carbazole (delta mass: 24.0586 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D140_NEG:scan:1294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349445", "EXTRACTSCAN": "27906", "SCANS": "27906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6920000000-e5d7fc44460648291e36"}, "peaks": [[52.285301, 114.0], [52.977501, 124.0], [65.065102, 123.0], [68.006401, 119.0], [71.135101, 118.0], [71.489998, 123.0], [73.009804, 128.0], [89.349701, 137.0], [92.3937, 121.0], [96.959503, 160.0], [104.256897, 107.0], [114.838097, 118.0], [149.757401, 132.0], [163.060501, 240.0], [164.064102, 999.0], [180.359497, 120.0], [200.025497, 142.0], [209.124802, 124.0], [220.179794, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 370.1121 Da; putative annotation: N/A; putative formula: C14H26O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VeganStoolWet:scan:3107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349446", "EXTRACTSCAN": "27907", "SCANS": "27907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2941030000-700282dfda3a7bb41472"}, "peaks": [[54.533199, 15.0], [55.894402, 15.0], [59.013599, 65.0], [60.577099, 17.0], [66.492798, 15.0], [70.739403, 17.0], [71.013702, 67.0], [73.029297, 29.0], [84.367401, 20.0], [89.024399, 223.0], [89.631798, 20.0], [95.732903, 18.0], [101.024399, 179.0], [113.024498, 70.0], [119.034897, 120.0], [143.034897, 77.0], [161.0457, 268.0], [166.238098, 20.0], [179.056107, 999.0], [179.291199, 22.0], [181.421097, 19.0], [263.077393, 867.0], [263.105988, 35.0], [323.098907, 168.0], [383.1203, 104.0], [467.337708, 21.0], [503.160889, 26.0], [545.172913, 438.0], [587.185791, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Allopurinol riboside (delta mass: 290.063 Da; putative annotation: N/A; putative formula: C16H10N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:1113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349447", "EXTRACTSCAN": "27908", "SCANS": "27908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-3b9554d32a6d908992ee"}, "peaks": [[92.025497, 193.0], [108.0205, 75.0], [126.030899, 148.0], [135.031296, 999.0], [136.0345, 45.0], [267.073792, 123.0], [268.075592, 16.0], [557.133911, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 161.0702 Da; putative annotation: N/A; putative formula: C7H7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349448", "EXTRACTSCAN": "27909", "SCANS": "27909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9500000000-799d1b40096f7df6cec3"}, "peaks": [[44.996399, 75.0], [55.017399, 64.0], [58.835098, 64.0], [59.0121, 999.0], [60.010601, 75.0], [69.0326, 64.0], [71.011803, 226.0], [73.029701, 75.0], [75.007797, 64.0], [79.013199, 64.0], [85.026001, 226.0], [85.979897, 64.0], [87.007202, 150.0], [89.020401, 976.0], [90.025703, 64.0], [95.005096, 75.0], [96.040802, 64.0], [97.032204, 150.0], [99.002403, 75.0], [100.037003, 75.0], [100.719902, 64.0], [101.022003, 150.0], [101.830101, 64.0], [102.018799, 75.0], [106.032097, 64.0], [111.004997, 64.0], [112.031998, 75.0], [113.018898, 376.0], [114.029701, 64.0], [115.035896, 150.0], [119.034302, 226.0], [124.038399, 64.0], [131.033707, 75.0], [142.015503, 150.0], [149.0354, 75.0], [160.061493, 150.0], [161.042694, 150.0], [162.050095, 64.0], [178.5513, 64.0], [179.045593, 64.0], [221.079102, 75.0], [280.229401, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ferulic acid dilactone (delta mass: 35.9771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P5D:scan:325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349449", "EXTRACTSCAN": "27910", "SCANS": "27910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l2-0391000000-d080c95b6e2312ffcdb1"}, "peaks": [[60.6129, 18.0], [62.990002, 20.0], [63.252201, 23.0], [80.163498, 21.0], [80.9646, 71.0], [86.309799, 21.0], [100.9263, 19.0], [108.901398, 27.0], [109.029198, 131.0], [116.773804, 19.0], [117.909798, 20.0], [123.044998, 26.0], [145.028793, 29.0], [146.037201, 96.0], [148.753906, 25.0], [148.7686, 29.0], [148.776199, 51.0], [148.782898, 58.0], [148.790298, 41.0], [148.797897, 37.0], [148.805298, 49.0], [148.812103, 38.0], [148.860901, 25.0], [151.039307, 68.0], [161.914307, 24.0], [173.463303, 48.0], [174.031906, 55.0], [176.815002, 20.0], [189.055496, 114.0], [233.0448, 49.0], [239.070908, 25.0], [267.066101, 603.0], [267.079102, 14.0], [282.089386, 708.0], [297.112793, 999.0], [341.102905, 145.0], [385.092407, 145.0], [421.225403, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 637.529 Da; putative annotation: N/A; putative formula: C39H75NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.575000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E5_NEG:scan:7649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349450", "EXTRACTSCAN": "27911", "SCANS": "27911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0573-9410000400-434a22e0356fa304a03a"}, "peaks": [[59.012501, 851.0], [71.012497, 449.0], [71.184303, 162.0], [78.957703, 889.0], [85.028, 112.0], [89.023201, 294.0], [99.924599, 294.0], [101.022903, 198.0], [113.023697, 86.0], [114.948303, 106.0], [115.919296, 144.0], [119.033096, 157.0], [141.959595, 70.0], [143.033997, 71.0], [149.042404, 73.0], [151.391006, 67.0], [152.994904, 69.0], [158.238403, 60.0], [159.6082, 60.0], [179.8918, 146.0], [196.894302, 232.0], [207.174393, 83.0], [227.201096, 207.0], [279.235199, 117.0], [337.984711, 71.0], [348.696411, 70.0], [381.672394, 77.0], [560.504578, 173.0], [578.511108, 120.0], [694.809082, 91.0], [726.355286, 173.0], [740.56897, 999.0], [786.397888, 405.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 94.0183 Da; putative annotation: N/A; putative formula: C4H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_B12_106:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349451", "EXTRACTSCAN": "27912", "SCANS": "27912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9560000000-72710fa4d8fe99652b47"}, "peaks": [[57.144901, 57.0], [57.977501, 65.0], [59.013, 501.0], [59.889099, 54.0], [61.201099, 58.0], [71.013, 182.0], [71.910896, 62.0], [87.840897, 70.0], [89.023804, 242.0], [101.024002, 164.0], [112.245003, 85.0], [119.034897, 135.0], [145.201202, 72.0], [163.742096, 72.0], [179.056198, 129.0], [195.890503, 79.0], [253.092896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 556.3007 Da; putative annotation: N/A; putative formula: C28H48N2O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349452", "EXTRACTSCAN": "27913", "SCANS": "27913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-8500019500-5a66b0cd8e8867c45fb8"}, "peaks": [[55.505901, 41.0], [56.357101, 40.0], [59.0131, 235.0], [71.013199, 243.0], [76.080902, 52.0], [77.712097, 73.0], [85.028801, 82.0], [89.023903, 256.0], [93.126602, 51.0], [101.0243, 220.0], [113.024399, 120.0], [119.035301, 74.0], [120.1455, 61.0], [124.055901, 59.0], [126.937698, 59.0], [179.055603, 112.0], [270.206604, 64.0], [317.495514, 71.0], [537.327881, 251.0], [643.339172, 73.0], [646.311218, 67.0], [699.380005, 999.0], [735.356628, 713.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 42.9936 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_44_st2a_Amb_3h_5ul_ddms2:scan:8499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349453", "EXTRACTSCAN": "27914", "SCANS": "27914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-9500000000-82dfd35730b69ac1ddc1"}, "peaks": [[52.5807, 87.0], [52.783001, 89.0], [53.130798, 89.0], [61.987202, 120.0], [64.749702, 78.0], [65.002197, 111.0], [65.013397, 201.0], [65.997398, 212.0], [66.933403, 75.0], [68.0131, 186.0], [69.008301, 144.0], [71.012802, 101.0], [72.991997, 290.0], [74.933403, 90.0], [77.693398, 94.0], [78.112198, 95.0], [82.039902, 96.0], [82.059097, 81.0], [83.023903, 177.0], [84.007896, 999.0], [84.989502, 106.0], [88.912201, 88.0], [89.410301, 103.0], [95.660301, 82.0], [96.007896, 112.0], [97.028397, 101.0], [97.064697, 128.0], [98.023598, 329.0], [98.161301, 87.0], [101.023201, 177.0], [111.0187, 124.0], [117.039001, 84.0], [125.0597, 145.0], [125.096001, 237.0], [126.0298, 92.0], [130.012604, 100.0], [142.013397, 154.0], [169.013504, 145.0], [169.024399, 159.0], [169.039597, 848.0], [169.049103, 161.0], [169.086197, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 159.2874 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.449000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098343_n:scan:2348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349454", "EXTRACTSCAN": "27915", "SCANS": "27915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m69-9702010000-0a8b36929e7d53c01299"}, "peaks": [[51.036201, 132.0], [59.012402, 999.0], [60.747601, 162.0], [71.012199, 702.0], [76.579002, 161.0], [89.022697, 878.0], [93.213898, 162.0], [97.931, 153.0], [101.022797, 834.0], [112.504898, 178.0], [113.023003, 369.0], [113.321899, 168.0], [119.033798, 547.0], [124.837799, 169.0], [136.1548, 177.0], [158.283997, 158.0], [176.520004, 193.0], [196.302704, 172.0], [281.283905, 255.0], [382.331787, 877.0], [535.894409, 198.0], [540.673096, 217.0], [662.44397, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Sulfophthalic acid (delta mass: 106.2054 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ130_neg_1:scan:3916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349455", "EXTRACTSCAN": "27916", "SCANS": "27916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-3049000000-3c69b4be7a31c1d99cb9"}, "peaks": [[53.575401, 70.0], [59.012901, 155.0], [61.300098, 92.0], [73.028503, 347.0], [78.917801, 101.0], [79.956398, 85.0], [80.964104, 106.0], [87.007698, 119.0], [87.929497, 74.0], [89.787697, 70.0], [91.473, 73.0], [95.319702, 72.0], [96.959099, 294.0], [97.065598, 81.0], [101.224701, 84.0], [137.096802, 114.0], [165.158203, 76.0], [169.007797, 93.0], [219.139099, 93.0], [219.175995, 175.0], [225.155396, 149.0], [244.984802, 93.0], [245.1922, 183.0], [247.001205, 78.0], [263.165314, 255.0], [263.201813, 428.0], [275.165894, 94.0], [289.181396, 179.0], [289.215088, 107.0], [290.987, 99.0], [307.15509, 206.0], [307.191803, 795.0], [307.228699, 262.0], [333.172089, 141.0], [349.473999, 77.0], [351.141693, 599.0], [351.181702, 999.0], [351.219513, 875.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 116.0489 Da; putative annotation: N/A; putative formula: C6H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349456", "EXTRACTSCAN": "27917", "SCANS": "27917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3930000000-a01b4131d484fd28d204"}, "peaks": [[57.035, 121.0], [58.038502, 40.0], [59.014301, 79.0], [68.831497, 26.0], [69.034698, 41.0], [70.038399, 27.0], [71.014198, 107.0], [72.018402, 30.0], [72.993401, 89.0], [83.014, 50.0], [85.029999, 419.0], [86.033203, 119.0], [87.009598, 101.0], [87.046204, 41.0], [89.024597, 51.0], [97.029198, 108.0], [98.032402, 30.0], [99.009399, 177.0], [100.012802, 67.0], [110.261497, 22.0], [111.008797, 50.0], [115.0401, 117.0], [116.044403, 37.0], [117.034798, 29.0], [119.1651, 22.0], [129.020203, 368.0], [130.022995, 165.0], [134.038101, 460.0], [135.041504, 364.0], [141.020096, 74.0], [142.024796, 30.0], [149.061707, 96.0], [150.065094, 99.0], [153.091507, 45.0], [154.095398, 51.0], [159.030899, 75.0], [175.0401, 41.0], [176.044907, 33.0], [180.111893, 49.0], [191.057693, 166.0], [192.060394, 101.0], [193.051605, 766.0], [194.054794, 999.0], [194.098907, 47.0], [209.067398, 951.0], [209.117996, 47.0], [210.071198, 710.0], [262.079803, 29.0], [329.798798, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 11.4282 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:5218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349457", "EXTRACTSCAN": "27918", "SCANS": "27918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9700000000-87107035bf4d6ca55a3b"}, "peaks": [[57.033199, 68.0], [58.0284, 142.0], [59.012402, 999.0], [62.9627, 97.0], [71.012299, 315.0], [72.007698, 40.0], [73.028, 155.0], [75.007301, 40.0], [80.973198, 31.0], [83.012299, 60.0], [84.044098, 34.0], [85.028, 111.0], [87.0075, 54.0], [88.002502, 48.0], [89.022797, 356.0], [93.032898, 41.0], [96.958504, 42.0], [97.039101, 35.0], [98.023201, 31.0], [99.007401, 77.0], [101.022903, 224.0], [103.038803, 33.0], [113.022903, 62.0], [116.994301, 35.0], [119.033798, 128.0], [119.048897, 73.0], [120.044296, 110.0], [124.005898, 161.0], [124.0755, 48.0], [125.096001, 36.0], [128.033798, 137.0], [129.018097, 38.0], [134.059799, 136.0], [138.018402, 34.0], [141.065598, 85.0], [144.065002, 64.0], [146.023407, 74.0], [150.018707, 72.0], [162.076294, 53.0], [163.039001, 64.0], [164.034393, 55.0], [164.070602, 31.0], [177.018097, 40.0], [178.0504, 56.0], [180.065598, 60.0], [181.070404, 73.0], [186.076004, 102.0], [189.029907, 55.0], [191.009796, 31.0], [191.106598, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 509.3083 Da; putative annotation: N/A; putative formula: C38H39N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349458", "EXTRACTSCAN": "27919", "SCANS": "27919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4210009000-0311353568e0f6ea1e68"}, "peaks": [[59.012501, 160.0], [61.987, 154.0], [71.012497, 192.0], [81.033501, 46.0], [85.028, 47.0], [89.023102, 288.0], [101.023201, 186.0], [113.022903, 94.0], [119.033997, 134.0], [161.044098, 52.0], [179.054398, 73.0], [290.279297, 43.0], [293.125, 94.0], [294.010498, 42.0], [294.12851, 112.0], [304.731598, 46.0], [351.341492, 41.0], [410.441711, 46.0], [543.821777, 47.0], [624.348328, 78.0], [642.359375, 515.0], [643.377197, 71.0], [688.362671, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 262.1699 Da; putative annotation: N/A; putative formula: C13H27O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:1672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349459", "EXTRACTSCAN": "27920", "SCANS": "27920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-5449100000-498284d5892afe4bfaaa"}, "peaks": [[59.012501, 242.0], [71.012398, 69.0], [72.991798, 17.0], [73.028, 48.0], [85.028099, 53.0], [89.023003, 137.0], [95.2174, 13.0], [101.023003, 109.0], [103.038803, 146.0], [118.062698, 12.0], [119.033699, 59.0], [127.0392, 15.0], [129.166702, 14.0], [129.564407, 13.0], [145.0495, 19.0], [163.060196, 114.0], [201.571304, 14.0], [225.185394, 515.0], [389.254486, 999.0], [393.939514, 15.0], [425.1922, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 577.3257 Da; putative annotation: N/A; putative formula: C24H47N7O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "756.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349460", "EXTRACTSCAN": "27921", "SCANS": "27921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-9800000500-9ab7e4403f7f6d6c3853"}, "peaks": [[59.012501, 613.0], [67.780998, 199.0], [71.012398, 345.0], [73.028397, 67.0], [80.659798, 37.0], [85.028099, 73.0], [89.023003, 471.0], [89.282303, 41.0], [101.023102, 674.0], [103.038803, 73.0], [109.599899, 35.0], [113.0233, 164.0], [119.033699, 260.0], [124.469803, 39.0], [124.610802, 35.0], [143.033798, 154.0], [145.945297, 38.0], [161.0448, 157.0], [163.060898, 73.0], [177.237198, 40.0], [179.055099, 79.0], [205.071304, 82.0], [313.033203, 42.0], [470.031799, 38.0], [547.243408, 39.0], [710.253479, 56.0], [710.376099, 999.0], [756.375183, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 49.0051 Da; putative annotation: N/A; putative formula: C2H-1N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "186.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-SIR24e:scan:14459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349461", "EXTRACTSCAN": "27922", "SCANS": "27922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-1900000000-4f58c87cf6694f009fac"}, "peaks": [[50.7047, 26.0], [53.9221, 29.0], [55.385799, 31.0], [57.5089, 34.0], [61.793701, 39.0], [65.012802, 88.0], [66.007797, 53.0], [67.643898, 30.0], [69.191002, 36.0], [73.079498, 33.0], [83.0233, 42.0], [91.028297, 53.0], [94.492996, 35.0], [96.460899, 33.0], [104.491798, 33.0], [106.039398, 89.0], [108.115898, 33.0], [120.055199, 113.0], [120.960899, 35.0], [121.0504, 999.0], [126.7173, 38.0], [131.035095, 43.0], [132.055206, 122.0], [144.0439, 57.0], [144.054901, 311.0], [145.050293, 59.0], [159.0298, 65.0], [159.066101, 320.0], [164.538895, 37.0], [170.070694, 102.0], [186.040695, 70.0], [186.077393, 382.0], [186.102203, 773.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 386.267 Da; putative annotation: N/A; putative formula: C21H38O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_42_st2a_Amb_3h_5ul_ddms2:scan:4138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349462", "EXTRACTSCAN": "27923", "SCANS": "27923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9421100000-6b1b067a030718cd26ae"}, "peaks": [[53.569401, 165.0], [55.8433, 148.0], [57.033401, 176.0], [57.121399, 158.0], [59.012699, 999.0], [62.670399, 159.0], [68.313904, 182.0], [70.125504, 182.0], [71.012703, 858.0], [73.028297, 182.0], [80.1642, 159.0], [85.028297, 280.0], [87.007599, 377.0], [89.0233, 288.0], [99.0075, 225.0], [101.023201, 643.0], [108.218498, 176.0], [113.023102, 296.0], [127.370796, 203.0], [160.493896, 207.0], [161.044403, 193.0], [165.018097, 261.0], [173.787598, 222.0], [189.447403, 161.0], [205.878998, 171.0], [216.131104, 180.0], [218.192307, 399.0], [223.060593, 166.0], [223.080994, 168.0], [271.654785, 179.0], [357.263702, 677.0], [372.743286, 241.0], [407.334198, 163.0], [408.185211, 187.0], [456.75531, 178.0], [494.195099, 201.0], [537.610413, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 84.0214 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:6337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349463", "EXTRACTSCAN": "27924", "SCANS": "27924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-4790000000-66feb1553bbaec317e7e"}, "peaks": [[56.915501, 30.0], [58.2244, 31.0], [59.013, 171.0], [59.914398, 34.0], [62.5541, 38.0], [63.976398, 31.0], [64.155098, 34.0], [65.423401, 32.0], [67.778603, 32.0], [67.823402, 41.0], [70.027603, 37.0], [71.013199, 63.0], [71.958603, 44.0], [74.420097, 36.0], [85.028999, 41.0], [89.024101, 99.0], [91.913696, 71.0], [92.827003, 40.0], [97.045197, 40.0], [101.023903, 60.0], [112.985603, 377.0], [113.024399, 53.0], [123.008698, 45.0], [125.0243, 110.0], [133.411407, 42.0], [135.871994, 38.0], [139.004196, 38.0], [147.886993, 44.0], [159.103195, 61.0], [164.048294, 250.0], [169.014206, 177.0], [179.071503, 115.0], [180.973099, 72.0], [182.894608, 41.0], [190.622299, 42.0], [207.102005, 44.0], [208.037598, 411.0], [209.040604, 71.0], [217.967499, 43.0], [223.061096, 999.0], [224.064896, 116.0], [227.704102, 39.0], [233.045807, 41.0], [233.866501, 47.0], [262.25119, 41.0], [277.870514, 47.0], [297.292389, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 173.1065 Da; putative annotation: N/A; putative formula: C9H11N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A45M_Neg_MS2_rep2_5uL:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349464", "EXTRACTSCAN": "27925", "SCANS": "27925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r2-9420000000-67e0dc6795b93ea087e4"}, "peaks": [[53.821098, 63.0], [59.012699, 106.0], [71.012703, 126.0], [73.028198, 77.0], [78.917702, 406.0], [78.957802, 466.0], [80.915703, 241.0], [80.963997, 211.0], [87.007797, 146.0], [89.0233, 120.0], [91.8134, 165.0], [96.959, 999.0], [96.968498, 104.0], [100.039299, 206.0], [101.023399, 216.0], [110.023598, 82.0], [110.9748, 210.0], [112.039398, 166.0], [113.023697, 101.0], [119.034103, 128.0], [126.055901, 94.0], [127.039001, 171.0], [163.088196, 78.0], [190.934998, 75.0], [202.072098, 124.0], [208.387299, 71.0], [211.002106, 71.0], [260.874207, 209.0], [262.094513, 439.0], [264.433105, 82.0], [317.055511, 226.0], [402.115997, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 306.0951 Da; putative annotation: N/A; putative formula: C12H18O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:5118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349465", "EXTRACTSCAN": "27926", "SCANS": "27926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3300009000-0bc19b0e5dad361bf2ac"}, "peaks": [[59.013199, 25.0], [71.013397, 109.0], [72.992599, 14.0], [85.029297, 63.0], [87.008598, 16.0], [89.0243, 84.0], [95.013802, 30.0], [99.0084, 15.0], [101.024498, 72.0], [113.024498, 163.0], [119.034897, 35.0], [125.024498, 12.0], [143.035004, 17.0], [161.045502, 43.0], [179.056198, 18.0], [323.098297, 50.0], [485.150696, 27.0], [647.204285, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 634.2262 Da; putative annotation: N/A; putative formula: C31H38O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35RM_BESC-351-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run969:scan:4281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349466", "EXTRACTSCAN": "27927", "SCANS": "27927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9640000000-36b6b7e39a3877d60dfb"}, "peaks": [[57.0825, 18.0], [58.005501, 46.0], [59.013199, 233.0], [69.033997, 98.0], [71.013397, 741.0], [72.992599, 65.0], [73.028999, 104.0], [81.034302, 30.0], [83.013496, 61.0], [85.029198, 79.0], [87.008598, 27.0], [89.0187, 40.0], [89.0242, 628.0], [95.013802, 39.0], [97.029297, 118.0], [99.009003, 130.0], [101.024399, 129.0], [107.483498, 22.0], [113.024696, 33.0], [115.039902, 79.0], [118.265297, 30.0], [122.037003, 32.0], [123.534599, 24.0], [125.0243, 430.0], [131.035004, 89.0], [136.016403, 353.0], [141.017105, 44.0], [149.045303, 166.0], [151.0401, 284.0], [153.692795, 25.0], [177.056595, 25.0], [191.055695, 92.0], [233.066803, 274.0], [257.680298, 26.0], [293.087708, 999.0], [319.945587, 24.0], [357.13501, 55.0], [558.993774, 31.0], [651.23053, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Leu (delta mass: 42.0103 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P8_NEG:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349467", "EXTRACTSCAN": "27928", "SCANS": "27928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005c-2960000000-4eea68ff3989f380887b"}, "peaks": [[52.9217, 12.0], [57.033298, 32.0], [58.0284, 39.0], [59.012501, 53.0], [70.982498, 18.0], [71.048897, 26.0], [73.028099, 34.0], [73.039398, 88.0], [73.698601, 10.0], [78.957802, 15.0], [82.028603, 12.0], [83.048698, 13.0], [85.0644, 13.0], [85.737801, 11.0], [86.397903, 12.0], [87.007599, 14.0], [95.048897, 11.0], [97.064697, 11.0], [98.023499, 89.0], [101.022903, 72.0], [109.064697, 12.0], [123.080299, 22.0], [127.9599, 12.0], [130.085907, 773.0], [141.101501, 14.0], [143.117599, 789.0], [148.123199, 11.0], [155.117798, 63.0], [179.106506, 15.0], [185.080795, 19.0], [185.128494, 77.0], [187.1073, 17.0], [197.117493, 40.0], [215.127701, 41.0], [217.118103, 13.0], [229.118805, 999.0], [241.118103, 34.0], [241.141205, 13.0], [259.120789, 253.0], [259.155914, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 161.8895 Da; putative annotation: N/A; putative formula: C2H-1N2O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.946000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098407_n:scan:94", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349468", "EXTRACTSCAN": "27929", "SCANS": "27929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2910000000-d5b887ffa0870246085b"}, "peaks": [[55.347301, 18.0], [59.012299, 156.0], [60.723701, 16.0], [71.012299, 175.0], [73.027802, 38.0], [89.023003, 208.0], [92.926498, 45.0], [101.023003, 177.0], [104.952003, 23.0], [113.023102, 67.0], [114.773697, 21.0], [119.0336, 60.0], [130.982407, 251.0], [138.919296, 30.0], [140.916595, 49.0], [142.914001, 36.0], [143.033997, 30.0], [154.896606, 38.0], [156.893799, 47.0], [158.8909, 25.0], [158.977295, 999.0], [161.044495, 43.0], [163.599701, 23.0], [179.054901, 97.0], [186.927002, 21.0], [214.861603, 60.0], [221.066498, 25.0], [272.959106, 246.0], [341.109192, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 48.0109 Da; putative annotation: N/A; putative formula: C3N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_31LM_BESC-331-Corv-LM_2_Rg80to1200-CE102040-leaf-S1_Run181:scan:2232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349469", "EXTRACTSCAN": "27930", "SCANS": "27930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0800190000-52ed0bc56cde6fd2d51b"}, "peaks": [[83.050201, 40.0], [84.053497, 10.0], [109.029503, 24.0], [111.045197, 67.0], [112.0485, 20.0], [121.029503, 410.0], [121.034599, 12.0], [122.032898, 138.0], [123.033997, 30.0], [123.045197, 56.0], [124.0485, 22.0], [127.0401, 26.0], [137.024506, 97.0], [138.027802, 38.0], [139.029099, 12.0], [155.035004, 100.0], [156.038406, 40.0], [157.039597, 19.0], [157.050705, 13.0], [389.124298, 11.0], [405.119202, 20.0], [406.122711, 32.0], [407.124908, 72.0], [423.120392, 13.0], [527.156006, 58.0], [528.159485, 52.0], [529.161194, 999.0], [543.150879, 17.0], [575.167786, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 119.0293 Da; putative annotation: N/A; putative formula: C7H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC6-0803-NEG:scan:3750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349470", "EXTRACTSCAN": "27931", "SCANS": "27931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6419000000-b3174a024a2c4b215e11"}, "peaks": [[78.958702, 405.0], [92.025497, 22.0], [93.028297, 11.0], [96.968903, 238.0], [135.031494, 129.0], [136.0327, 185.0], [138.980896, 31.0], [150.981003, 44.0], [151.981094, 42.0], [192.995499, 19.0], [211.001099, 72.0], [212.003006, 59.0], [348.039886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 119.0723 Da; putative annotation: N/A; putative formula: C2H10N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD5-0803-NEG:scan:3777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349471", "EXTRACTSCAN": "27932", "SCANS": "27932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5419000000-f653c51f91082090c09e"}, "peaks": [[78.960602, 392.0], [92.026001, 17.0], [93.030701, 14.0], [96.971001, 233.0], [135.033707, 173.0], [136.036102, 205.0], [138.981903, 27.0], [150.983597, 52.0], [151.984695, 33.0], [193.999893, 17.0], [211.007507, 76.0], [212.009598, 64.0], [348.051086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 72.0203 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-1-E146_IR002_266:scan:3509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349472", "EXTRACTSCAN": "27933", "SCANS": "27933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-3e93690c62de29005a32"}, "peaks": [[52.538898, 14.0], [53.472401, 12.0], [59.0121, 999.0], [66.252998, 14.0], [70.486099, 19.0], [71.012001, 23.0], [73.027802, 72.0], [73.901299, 14.0], [85.028, 25.0], [117.250702, 18.0], [120.734299, 18.0], [131.033798, 87.0], [131.546402, 18.0], [161.044403, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 354.2753 Da; putative annotation: N/A; putative formula: C25H38O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:13228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349473", "EXTRACTSCAN": "27934", "SCANS": "27934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9530000000-84ab14798d8d39e2ff3f"}, "peaks": [[51.959499, 72.0], [52.416401, 71.0], [55.9818, 66.0], [59.013199, 258.0], [59.2677, 72.0], [59.623699, 74.0], [67.106697, 72.0], [69.033997, 97.0], [69.253098, 76.0], [71.013298, 196.0], [72.992599, 161.0], [73.486, 86.0], [74.348701, 95.0], [75.008301, 357.0], [77.819199, 83.0], [85.029099, 403.0], [87.008499, 151.0], [89.0242, 113.0], [90.366203, 86.0], [91.914101, 182.0], [95.013702, 199.0], [95.4105, 104.0], [99.008598, 170.0], [103.003899, 108.0], [103.9767, 88.0], [113.024498, 752.0], [145.941696, 147.0], [146.677094, 86.0], [155.438797, 84.0], [167.2789, 85.0], [167.734406, 87.0], [170.622498, 88.0], [175.024307, 107.0], [184.5578, 90.0], [185.221497, 93.0], [189.931503, 123.0], [190.928299, 110.0], [198.978195, 95.0], [205.071793, 103.0], [279.232788, 999.0], [280.236115, 227.0], [287.089203, 90.0], [483.310486, 167.0], [514.366089, 103.0], [529.303772, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 101.8663 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349474", "EXTRACTSCAN": "27935", "SCANS": "27935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5900000000-203a0927b1e884285bd1"}, "peaks": [[71.012604, 62.0], [72.991997, 38.0], [75.007599, 28.0], [78.957901, 27.0], [87.007599, 21.0], [88.039299, 69.0], [89.0233, 199.0], [96.959, 78.0], [96.968498, 133.0], [98.954803, 134.0], [98.962898, 17.0], [98.972702, 38.0], [99.007599, 20.0], [100.002899, 17.0], [100.987099, 12.0], [101.023399, 74.0], [102.0187, 32.0], [103.002602, 999.0], [103.038902, 23.0], [113.023399, 51.0], [119.033997, 97.0], [131.034103, 15.0], [143.033997, 22.0], [149.044907, 13.0], [161.0448, 37.0], [179.055496, 93.0], [341.109314, 62.0], [355.124695, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3-Indolylmethylene)barbituric acid (delta mass: 305.0608 Da; putative annotation: N/A; putative formula: C8H11N5O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B1_Hilic_neg:scan:6983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349475", "EXTRACTSCAN": "27936", "SCANS": "27936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-d50ee9e654fe42675f32"}, "peaks": [[78.960297, 15.0], [79.9562, 56.0], [81.9524, 49.0], [156.943207, 17.0], [156.954605, 12.0], [166.053406, 999.0], [167.056595, 190.0], [168.050201, 743.0], [169.050797, 51.0], [170.043503, 13.0], [170.054794, 24.0], [190.087799, 23.0], [199.166397, 14.0], [216.905502, 39.0], [236.039398, 10.0], [236.050095, 15.0], [254.055496, 87.0], [271.216003, 16.0], [272.059998, 505.0], [295.13559, 17.0], [306.993286, 23.0], [356.837585, 31.0], [486.840912, 29.0], [559.349182, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vanillic acid (delta mass: 298.1626 Da; putative annotation: N/A; putative formula: C17H22N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-5-438-4-S_IR02_rerun_234:scan:2820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349476", "EXTRACTSCAN": "27937", "SCANS": "27937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0600900000-8dbafa2aa9e4fb8f1eee"}, "peaks": [[71.012299, 15.0], [85.028099, 16.0], [95.012398, 10.0], [108.020302, 124.0], [109.028099, 65.0], [123.007103, 15.0], [123.043999, 16.0], [152.010406, 361.0], [153.018204, 156.0], [167.033905, 69.0], [297.06131, 35.0], [311.078186, 22.0], [315.07251, 25.0], [421.115601, 22.0], [433.078491, 18.0], [465.103912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 1070.5288 Da; putative annotation: N/A; putative formula: C79H66N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1233.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:1660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349477", "EXTRACTSCAN": "27938", "SCANS": "27938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbj-9400000000-ad6d87ff8d0d86f25dea"}, "peaks": [[55.0173, 70.0], [57.0331, 89.0], [57.638199, 43.0], [59.012402, 941.0], [60.589199, 49.0], [63.767502, 62.0], [65.5961, 59.0], [68.997002, 61.0], [71.012398, 999.0], [72.991501, 84.0], [73.028, 316.0], [75.007301, 457.0], [83.012299, 156.0], [85.028099, 757.0], [87.0075, 120.0], [87.043198, 61.0], [89.023003, 500.0], [95.012299, 223.0], [97.027397, 85.0], [99.007301, 831.0], [101.023102, 892.0], [103.038696, 57.0], [111.227501, 60.0], [113.023003, 720.0], [115.038803, 136.0], [119.033501, 147.0], [131.033493, 196.0], [143.0336, 183.0], [145.049103, 89.0], [157.013596, 110.0], [173.098602, 65.0], [203.897903, 56.0], [204.509598, 62.0], [205.071793, 87.0], [295.5867, 60.0], [351.128204, 100.0], [388.69989, 71.0], [393.839386, 70.0], [542.343506, 75.0], [734.056274, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 960.2875 Da; putative annotation: N/A; putative formula: C70H40O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1139.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_9:scan:1313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349478", "EXTRACTSCAN": "27939", "SCANS": "27939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8942000000-3fa36aa88904d4114266"}, "peaks": [[52.6703, 92.0], [54.854801, 83.0], [59.012299, 560.0], [68.996696, 186.0], [69.032997, 242.0], [71.012398, 413.0], [73.744698, 98.0], [80.277802, 88.0], [89.022903, 784.0], [95.0485, 187.0], [99.007004, 125.0], [101.022797, 999.0], [113.023003, 306.0], [119.033699, 318.0], [119.049301, 148.0], [121.028397, 502.0], [137.059906, 256.0], [143.033401, 186.0], [153.018494, 110.0], [179.055298, 185.0], [191.033401, 162.0], [219.063995, 323.0], [223.060303, 880.0], [263.052887, 166.0], [280.651215, 130.0], [321.095306, 815.0], [329.435791, 118.0], [421.153107, 145.0], [435.129089, 140.0], [620.676514, 110.0], [710.221619, 129.0], [863.845886, 139.0], [950.196106, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 320.032 Da; putative annotation: N/A; putative formula: C13H13N4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Final:scan:10690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349479", "EXTRACTSCAN": "27940", "SCANS": "27940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4913000000-842592d43debfdf369fa"}, "peaks": [[51.769199, 76.0], [52.190201, 95.0], [55.448502, 83.0], [59.013199, 449.0], [60.1539, 75.0], [63.859299, 76.0], [66.902702, 89.0], [71.013199, 252.0], [83.049599, 108.0], [84.4739, 74.0], [89.024002, 672.0], [91.911797, 100.0], [91.914597, 104.0], [97.747902, 94.0], [101.024101, 250.0], [104.496696, 94.0], [111.045097, 113.0], [112.074997, 76.0], [113.0243, 292.0], [119.034698, 272.0], [125.0243, 310.0], [133.080307, 108.0], [135.303802, 111.0], [137.024506, 122.0], [147.045105, 162.0], [151.003799, 226.0], [152.083801, 124.0], [161.045105, 106.0], [165.019608, 189.0], [166.085907, 105.0], [166.956207, 91.0], [169.014099, 944.0], [170.016907, 113.0], [179.056, 107.0], [187.097595, 465.0], [229.050598, 120.0], [259.023987, 94.0], [262.86911, 117.0], [299.991211, 193.0], [315.051086, 999.0], [316.055115, 400.0], [321.192291, 162.0], [333.062805, 107.0], [436.705292, 107.0], [471.300598, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 224.4939 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000795:scan:3030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349480", "EXTRACTSCAN": "27941", "SCANS": "27941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-6739100000-4e969a23a5a8c831ece8"}, "peaks": [[59.012501, 590.0], [61.987, 57.0], [65.801903, 18.0], [65.803703, 48.0], [71.012398, 70.0], [87.0075, 13.0], [89.022903, 185.0], [90.026299, 30.0], [91.027199, 45.0], [96.920502, 17.0], [101.023003, 58.0], [113.022797, 48.0], [115.027603, 21.0], [119.0336, 83.0], [120.037003, 16.0], [121.028, 235.0], [121.037804, 30.0], [123.0439, 167.0], [141.016098, 18.0], [143.034195, 36.0], [161.044907, 44.0], [162.047897, 16.0], [163.048492, 28.0], [179.055801, 196.0], [180.058594, 71.0], [181.059692, 124.0], [245.189896, 31.0], [259.098511, 15.0], [267.232513, 28.0], [279.232391, 180.0], [281.232391, 19.0], [281.247986, 117.0], [283.265289, 12.0], [299.200897, 83.0], [321.210999, 46.0], [341.108612, 111.0], [342.111389, 110.0], [343.113007, 999.0], [344.116211, 53.0], [359.260101, 63.0], [403.195709, 25.0], [403.247589, 133.0], [403.287903, 14.0], [403.32251, 20.0], [403.357086, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 994.3468 Da; putative annotation: N/A; putative formula: C46H66N2O14P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1173.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349481", "EXTRACTSCAN": "27942", "SCANS": "27942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6917000000-db5f410e877b8968fad8"}, "peaks": [[53.244999, 17.0], [58.250599, 18.0], [59.012501, 278.0], [64.996201, 20.0], [69.9254, 17.0], [71.012497, 248.0], [72.818497, 17.0], [74.874603, 20.0], [84.020599, 23.0], [85.028198, 34.0], [87.007599, 39.0], [89.023102, 321.0], [89.141098, 20.0], [91.870003, 22.0], [97.027702, 22.0], [101.023102, 218.0], [101.329903, 28.0], [104.396599, 21.0], [105.7136, 18.0], [108.020897, 20.0], [109.028198, 237.0], [112.984497, 251.0], [113.023201, 125.0], [119.033798, 164.0], [121.028503, 59.0], [125.023399, 81.0], [131.033798, 54.0], [133.3983, 20.0], [143.034103, 47.0], [161.045593, 96.0], [161.056702, 19.0], [165.018997, 20.0], [179.055603, 82.0], [180.971893, 25.0], [198.748505, 18.0], [219.067398, 26.0], [221.066498, 101.0], [248.960403, 39.0], [269.119293, 35.0], [315.124115, 23.0], [317.139709, 999.0], [318.142487, 22.0], [323.098114, 42.0], [369.098297, 294.0], [370.101715, 23.0], [380.664398, 20.0], [440.672485, 21.0], [509.806702, 24.0], [621.088928, 25.0], [759.692383, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 209.2028 Da; putative annotation: N/A; putative formula: C11H23N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "550.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D1_TF_E_Lip_Neg:scan:982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349482", "EXTRACTSCAN": "27943", "SCANS": "27943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02or-2952100000-c62466c3f743b8dacb87"}, "peaks": [[73.028999, 153.0], [77.302101, 64.0], [77.869003, 66.0], [89.023697, 196.0], [96.959396, 103.0], [97.029099, 147.0], [101.023804, 250.0], [102.004097, 83.0], [113.023903, 93.0], [118.050003, 68.0], [120.471497, 64.0], [123.877296, 73.0], [135.776901, 65.0], [136.884903, 80.0], [146.489304, 78.0], [148.768494, 81.0], [161.044693, 718.0], [162.047897, 252.0], [173.407394, 856.0], [179.055298, 277.0], [180.058395, 100.0], [221.065308, 238.0], [222.069, 161.0], [233.642502, 65.0], [240.133408, 78.0], [264.07901, 82.0], [265.146515, 999.0], [279.162506, 152.0], [293.175598, 149.0], [341.107208, 94.0], [342.111511, 150.0], [383.118103, 95.0], [384.12149, 394.0], [426.130798, 272.0], [474.235413, 112.0], [504.244293, 109.0], [550.265991, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 64.0289 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RZM_BESC-360-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run652:scan:1104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349483", "EXTRACTSCAN": "27944", "SCANS": "27944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-8901100000-c0a7385cadbde1dba23c"}, "peaks": [[53.876499, 129.0], [56.724098, 102.0], [56.953602, 114.0], [71.063103, 120.0], [73.842796, 133.0], [77.727798, 115.0], [80.9646, 134.0], [81.033699, 110.0], [81.4944, 108.0], [83.049797, 999.0], [89.641403, 118.0], [107.000603, 129.0], [109.029503, 239.0], [110.542503, 114.0], [121.029198, 416.0], [123.045097, 712.0], [137.024399, 207.0], [155.034698, 254.0], [172.518997, 118.0], [179.567093, 138.0], [202.822205, 131.0], [340.644409, 132.0], [379.904602, 126.0], [391.947815, 125.0], [423.178802, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 758.5557 Da; putative annotation: N/A; putative formula: C43H74N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "937.612000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F4_Cucumber:scan:4170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349484", "EXTRACTSCAN": "27945", "SCANS": "27945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-3391000000-bb41443784a45de43d2a"}, "peaks": [[59.013302, 219.0], [71.0131, 179.0], [73.029297, 47.0], [83.013702, 39.0], [85.0289, 60.0], [87.008301, 44.0], [89.0243, 197.0], [95.013496, 25.0], [97.029602, 18.0], [99.008499, 25.0], [101.024498, 199.0], [111.044998, 33.0], [113.024696, 167.0], [119.035004, 100.0], [125.024399, 81.0], [133.050201, 20.0], [139.040207, 19.0], [143.035294, 75.0], [161.046799, 57.0], [179.055695, 38.0], [235.080704, 52.0], [241.219604, 999.0], [247.081497, 30.0], [253.093597, 46.0], [255.235001, 68.0], [269.250488, 818.0], [379.121307, 53.0], [397.132111, 228.0], [415.146088, 60.0], [621.355225, 53.0], [639.348572, 14.0], [667.386414, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 176.197 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.363000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001987:Neg29:scan:8283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349485", "EXTRACTSCAN": "27946", "SCANS": "27946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0023920000-493835a6e6f8e5906ced"}, "peaks": [[187.858902, 95.0], [209.327393, 126.0], [227.945404, 126.0], [245.082108, 131.0], [249.106003, 141.0], [265.126099, 151.0], [267.125488, 126.0], [280.143097, 105.0], [296.978485, 120.0], [297.12851, 241.0], [312.147095, 110.0], [315.15979, 201.0], [325.152313, 186.0], [339.171997, 126.0], [341.250092, 166.0], [352.179993, 115.0], [366.170593, 136.0], [373.122986, 85.0], [381.195587, 251.0], [383.277496, 166.0], [387.08139, 176.0], [397.19809, 95.0], [403.764801, 85.0], [404.240204, 131.0], [407.364105, 90.0], [431.293701, 156.0], [433.213287, 241.0], [433.562592, 90.0], [445.096191, 291.0], [452.235291, 115.0], [460.841888, 166.0], [461.047302, 146.0], [465.265015, 166.0], [471.392914, 105.0], [473.363892, 999.0], [473.785187, 90.0], [474.18869, 126.0], [474.3703, 281.0], [475.366089, 95.0], [477.42691, 95.0], [479.419189, 211.0], [484.312988, 166.0], [484.359985, 110.0], [487.303589, 136.0], [515.190613, 151.0], [515.278687, 156.0], [517.31427, 126.0], [517.340698, 266.0], [519.097229, 105.0], [519.432495, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 59.0596 Da; putative annotation: N/A; putative formula: H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:3845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349486", "EXTRACTSCAN": "27947", "SCANS": "27947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-2930000000-c8295286078889dd6f89"}, "peaks": [[51.275002, 61.0], [57.033401, 64.0], [59.012501, 72.0], [71.018303, 95.0], [72.405899, 60.0], [72.991898, 120.0], [85.028, 114.0], [86.998398, 60.0], [100.348396, 67.0], [103.039001, 140.0], [116.049103, 853.0], [129.971802, 73.0], [141.044098, 128.0], [141.089798, 81.0], [143.978302, 163.0], [159.042496, 98.0], [159.055099, 999.0], [175.183807, 63.0], [203.046005, 336.0], [203.071701, 121.0], [203.091003, 186.0], [203.1091, 149.0], [203.128006, 192.0], [203.144302, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 174.1971 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:12566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349487", "EXTRACTSCAN": "27948", "SCANS": "27948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9880000000-dc9501f5f0d1d7482efd"}, "peaks": [[57.0336, 70.0], [59.012901, 209.0], [59.069199, 74.0], [62.110699, 65.0], [66.621597, 66.0], [68.997498, 75.0], [69.033798, 85.0], [71.0131, 451.0], [75.008102, 232.0], [76.138, 72.0], [79.165901, 70.0], [82.283401, 77.0], [83.013199, 101.0], [85.028999, 386.0], [87.008202, 132.0], [88.444603, 76.0], [89.024002, 79.0], [95.013397, 183.0], [99.0084, 509.0], [103.003304, 96.0], [109.853203, 74.0], [111.008499, 194.0], [112.985397, 144.0], [113.0243, 999.0], [114.027496, 86.0], [131.034897, 241.0], [133.749802, 78.0], [169.013596, 104.0], [171.102707, 322.0], [171.330399, 75.0], [172.105606, 98.0], [173.198807, 76.0], [175.024399, 84.0], [191.821304, 82.0], [195.138596, 153.0], [223.082703, 99.0], [228.0504, 100.0], [249.061203, 609.0], [250.063904, 108.0], [267.072601, 185.0], [277.21701, 403.0], [295.2276, 948.0], [296.231415, 252.0], [335.767609, 87.0], [341.008087, 93.0], [415.195312, 82.0], [545.295715, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 77.115 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048172blank_2Philic_P3c5_01_14237:scan:2988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349488", "EXTRACTSCAN": "27949", "SCANS": "27949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0293000000-3bd88e3145a9c2e373b8"}, "peaks": [[61.989399, 32.0], [73.028503, 33.0], [80.916298, 63.0], [93.034798, 69.0], [119.017403, 75.0], [126.0196, 25.0], [129.084702, 25.0], [136.938004, 31.0], [143.447998, 28.0], [154.949005, 42.0], [155.048004, 28.0], [155.635406, 26.0], [155.947296, 73.0], [156.946793, 31.0], [158.041, 30.0], [172.955795, 27.0], [176.8918, 25.0], [183.046204, 104.0], [210.032104, 24.0], [211.040497, 144.0], [212.0495, 102.0], [213.056595, 220.0], [213.102402, 42.0], [214.059296, 25.0], [214.910995, 33.0], [220.942398, 50.0], [222.054901, 24.0], [231.082504, 27.0], [231.100906, 32.0], [237.937195, 51.0], [238.949097, 32.0], [246.094406, 34.0], [258.965088, 27.0], [270.119995, 38.0], [289.087799, 999.0], [289.142212, 24.0], [290.092102, 150.0], [290.133911, 28.0], [291.093811, 46.0], [297.835205, 26.0], [312.9841, 46.0], [313.983002, 28.0], [315.087402, 30.0], [318.108002, 27.0], [330.998108, 356.0], [331.068695, 35.0], [331.997314, 59.0], [332.850586, 38.0], [332.996094, 43.0], [333.078491, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 8.9495 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090062:25-01-21_24_nitro_phenol_1ppm:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349489", "EXTRACTSCAN": "27950", "SCANS": "27950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-5900000000-0ec8998e21d449d4b25e"}, "peaks": [[53.265701, 89.0], [55.423801, 69.0], [57.457001, 76.0], [59.758301, 79.0], [62.0741, 81.0], [73.158699, 79.0], [73.503197, 97.0], [90.387398, 86.0], [90.997704, 456.0], [92.4645, 121.0], [103.416298, 83.0], [122.959, 171.0], [129.513901, 101.0], [134.987793, 999.0], [148.985504, 98.0], [150.953903, 325.0], [156.945099, 126.0], [170.027695, 95.0], [178.977798, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 59.079 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_27:scan:2429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349490", "EXTRACTSCAN": "27951", "SCANS": "27951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-1910000000-d5e94f233c400d560249"}, "peaks": [[57.033401, 15.0], [59.0131, 14.0], [72.1717, 15.0], [79.956802, 19.0], [80.963997, 42.0], [82.053902, 16.0], [87.424301, 15.0], [92.994499, 169.0], [96.9589, 130.0], [110.0597, 24.0], [111.889297, 16.0], [125.095497, 36.0], [130.991806, 21.0], [141.127396, 33.0], [142.050095, 44.0], [142.991394, 108.0], [144.029007, 61.0], [161.001297, 21.0], [167.107498, 23.0], [168.032593, 999.0], [168.048996, 35.0], [168.988998, 18.0], [169.035904, 187.0], [170.027206, 172.0], [176.088898, 17.0], [180.989395, 46.0], [181.006104, 22.0], [185.117294, 832.0], [185.132095, 20.0], [186.075394, 18.0], [186.120804, 72.0], [188.996201, 53.0], [208.983398, 111.0], [209.002701, 53.0], [220.611694, 20.0], [228.988693, 227.0], [229.010406, 48.0], [229.106903, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 46.0413 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349491", "EXTRACTSCAN": "27952", "SCANS": "27952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4900000000-1f8d5a940e5551837ea5"}, "peaks": [[70.353699, 27.0], [71.012398, 61.0], [72.991798, 40.0], [73.469704, 21.0], [78.917397, 33.0], [79.017502, 91.0], [80.915398, 59.0], [81.033096, 362.0], [83.012299, 30.0], [85.027901, 27.0], [90.7631, 25.0], [97.027901, 43.0], [99.043701, 63.0], [108.020401, 46.0], [109.028, 999.0], [111.007401, 53.0], [111.043503, 54.0], [115.038803, 43.0], [123.007301, 32.0], [125.023003, 71.0], [127.002098, 26.0], [127.038902, 136.0], [138.828705, 24.0], [141.018204, 56.0], [153.018494, 57.0], [155.033493, 105.0], [161.104996, 29.0], [180.432007, 27.0], [185.044693, 67.0], [188.744202, 32.0], [199.024506, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 662.4265 Da; putative annotation: N/A; putative formula: C36H62N4O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.483000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:13376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349492", "EXTRACTSCAN": "27953", "SCANS": "27953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3940000000-4cd750d34874b4b37562"}, "peaks": [[51.547901, 17.0], [58.876202, 16.0], [59.0131, 127.0], [59.833698, 20.0], [60.5835, 19.0], [63.2173, 18.0], [63.556099, 26.0], [65.295197, 19.0], [71.013199, 127.0], [73.0289, 34.0], [79.192101, 20.0], [87.008301, 66.0], [87.249199, 25.0], [88.378304, 22.0], [89.023903, 195.0], [97.029099, 27.0], [101.024002, 156.0], [113.0243, 116.0], [119.034798, 71.0], [125.0242, 76.0], [130.944504, 34.0], [135.515396, 24.0], [143.035004, 48.0], [149.926804, 23.0], [158.455994, 22.0], [159.095703, 38.0], [159.096802, 19.0], [159.102493, 999.0], [160.106094, 74.0], [161.045303, 63.0], [162.970001, 22.0], [173.303802, 22.0], [178.895294, 20.0], [179.056595, 33.0], [181.885895, 23.0], [219.726898, 23.0], [235.082306, 78.0], [251.202393, 25.0], [255.232895, 732.0], [256.236115, 102.0], [345.344299, 26.0], [379.126099, 29.0], [397.135193, 154.0], [406.457489, 22.0], [673.087097, 26.0], [689.934875, 26.0], [766.604004, 27.0], [777.515625, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 85.8778 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349493", "EXTRACTSCAN": "27954", "SCANS": "27954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-206f59123658e753ee4d"}, "peaks": [[71.012604, 114.0], [72.991898, 19.0], [78.957802, 26.0], [83.012703, 21.0], [85.028397, 20.0], [86.006104, 23.0], [87.007599, 999.0], [89.0233, 242.0], [101.0233, 145.0], [103.002701, 27.0], [103.919098, 17.0], [111.007797, 75.0], [113.0233, 94.0], [115.002701, 20.0], [119.033997, 110.0], [129.018097, 21.0], [131.033997, 22.0], [133.013306, 76.0], [134.046707, 15.0], [143.033798, 45.0], [145.013199, 25.0], [149.044907, 72.0], [158.924606, 19.0], [161.044601, 47.0], [179.055603, 106.0], [188.971405, 47.0], [189.025101, 80.0], [190.027802, 21.0], [191.020004, 64.0], [195.050797, 25.0], [217.016098, 46.0], [228.983597, 27.0], [254.972595, 20.0], [257.014496, 19.0], [260.993408, 21.0], [303.057404, 10.0], [341.109497, 101.0], [342.114014, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381433-01!4-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-12-hydroxy-7-methyl-6-oxonaphtho[1,2-c]isochromene-10-carboxylic acid (delta mass: 45.9994 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E3_BE3_01_3269:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349494", "EXTRACTSCAN": "27955", "SCANS": "27955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0090050000-923d8c37499d99a4222e"}, "peaks": [[191.081894, 19.0], [234.981796, 20.0], [246.075897, 26.0], [262.062012, 54.0], [288.082001, 11.0], [289.292603, 23.0], [290.057495, 999.0], [291.06781, 508.0], [305.0849, 15.0], [315.070099, 62.0], [317.085114, 17.0], [335.052399, 16.0], [345.077789, 17.0], [347.094604, 18.0], [357.06781, 12.0], [359.065094, 14.0], [419.131897, 23.0], [493.167999, 13.0], [597.197571, 911.0], [598.205383, 15.0], [641.196289, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 329.9752 Da; putative annotation: N/A; putative formula: C7H11N2O7PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:3364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349495", "EXTRACTSCAN": "27956", "SCANS": "27956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-7930100000-89ecefb7eb55387c5ee4"}, "peaks": [[57.033298, 88.0], [59.012501, 421.0], [61.987, 58.0], [71.012497, 286.0], [72.991699, 200.0], [73.028099, 51.0], [75.007401, 271.0], [79.956001, 108.0], [85.028099, 689.0], [87.007301, 159.0], [89.022903, 136.0], [93.033302, 88.0], [95.012398, 203.0], [96.9589, 100.0], [99.007301, 299.0], [103.002403, 109.0], [113.023102, 999.0], [115.002403, 81.0], [117.017998, 146.0], [118.964699, 62.0], [125.023003, 122.0], [128.034195, 75.0], [129.018097, 77.0], [133.013397, 57.0], [137.023102, 118.0], [144.044205, 473.0], [146.960007, 68.0], [151.039001, 93.0], [162.055099, 60.0], [165.018494, 71.0], [167.033997, 109.0], [168.980804, 52.0], [174.9552, 154.0], [175.023895, 186.0], [179.033493, 76.0], [182.027802, 292.0], [188.0345, 116.0], [196.975906, 54.0], [209.067001, 210.0], [238.994797, 65.0], [242.0121, 50.0], [248.165405, 781.0], [249.168701, 129.0], [264.994812, 50.0], [265.99881, 69.0], [305.066315, 86.0], [424.197815, 381.0], [425.200714, 95.0], [481.099396, 49.0], [488.168701, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[2-[(Z)-pent-2-enyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclopentyl]acetic acid (delta mass: 54.0102 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-4d-2_IR002__047:scan:2547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349496", "EXTRACTSCAN": "27957", "SCANS": "27957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-ed2cf71c8642139dd874"}, "peaks": [[59.012199, 999.0], [71.012199, 169.0], [73.027901, 163.0], [83.012299, 23.0], [85.027702, 19.0], [87.007599, 13.0], [89.022598, 29.0], [95.012398, 27.0], [101.022598, 122.0], [112.164101, 11.0], [113.022903, 97.0], [142.401505, 13.0], [193.306595, 13.0], [196.217697, 12.0], [205.123505, 17.0], [264.775513, 13.0], [309.561798, 15.0], [358.809998, 13.0], [367.178406, 18.0], [375.481415, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoro-1H-indazole-3-carboxylic acid (delta mass: 418.0995 Da; putative annotation: N/A; putative formula: C16H18N8O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-02:scan:1044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349497", "EXTRACTSCAN": "27958", "SCANS": "27958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-632b862f5e44341cd483"}, "peaks": [[72.990898, 13.0], [72.992699, 120.0], [73.040199, 13.0], [88.0401, 68.0], [100.083603, 12.0], [109.029602, 72.0], [123.045303, 29.0], [128.0354, 25.0], [130.087402, 33.0], [134.037201, 15.0], [135.045303, 999.0], [136.048492, 94.0], [145.066101, 12.0], [150.092606, 12.0], [151.040497, 11.0], [151.087799, 36.0], [157.066193, 17.0], [166.087097, 14.0], [168.114105, 15.0], [169.098297, 19.0], [179.035004, 180.0], [180.038193, 23.0], [182.487701, 12.0], [186.124603, 46.0], [197.045593, 249.0], [198.048798, 29.0], [201.124695, 18.0], [208.470993, 11.0], [229.4104, 12.0], [248.092194, 14.0], [249.092407, 17.0], [267.102509, 92.0], [268.105804, 33.0], [269.081512, 13.0], [285.113403, 17.0], [293.082306, 21.0], [301.166687, 31.0], [311.092712, 64.0], [312.0961, 13.0], [329.103607, 48.0], [338.221588, 16.0], [356.230591, 18.0], [378.748199, 12.0], [406.166992, 11.0], [406.974396, 13.0], [415.622192, 13.0], [493.265411, 13.0], [539.71698, 12.0], [553.216492, 15.0], [553.267273, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 223.085 Da; putative annotation: N/A; putative formula: C12H17NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:49:scan:2654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349498", "EXTRACTSCAN": "27959", "SCANS": "27959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-8828c9f066de5754d72e"}, "peaks": [[79.486801, 17.0], [81.035004, 74.0], [82.030403, 283.0], [82.954498, 15.0], [84.046204, 21.0], [85.0299, 19.0], [88.762398, 14.0], [92.051201, 37.0], [92.442299, 16.0], [93.6745, 15.0], [94.030602, 132.0], [94.737099, 15.0], [104.044701, 15.0], [107.0392, 19.0], [108.0467, 808.0], [110.0625, 27.0], [112.041603, 183.0], [120.549103, 14.0], [124.0411, 69.0], [126.056702, 21.0], [136.040497, 999.0], [155.317505, 17.0], [178.085403, 398.0], [182.067001, 18.0], [198.039398, 155.0], [199.219299, 21.0], [220.022003, 21.0], [220.116898, 18.0], [221.024399, 17.0], [222.076996, 78.0], [275.279114, 16.0], [366.396698, 19.0], [397.021912, 18.0], [420.838409, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 420.0802 Da; putative annotation: N/A; putative formula: C18H16N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "761.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349499", "EXTRACTSCAN": "27960", "SCANS": "27960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9517000000-966e631f777c57aed49e"}, "peaks": [[57.1362, 52.0], [58.115101, 62.0], [59.012402, 221.0], [60.249199, 54.0], [60.546398, 69.0], [69.460297, 59.0], [71.012398, 223.0], [71.201797, 60.0], [73.140999, 57.0], [79.114098, 58.0], [81.351601, 67.0], [86.7444, 69.0], [89.023102, 199.0], [89.862701, 58.0], [90.484802, 72.0], [101.0233, 292.0], [101.936401, 65.0], [113.0233, 182.0], [131.491394, 67.0], [140.925903, 77.0], [161.044907, 96.0], [201.053604, 80.0], [219.066299, 104.0], [221.0672, 71.0], [323.099701, 102.0], [369.097992, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 521.3296 Da; putative annotation: N/A; putative formula: C29H51N3O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "700.386000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A45M_Neg_MS2_rep3:scan:3486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349500", "EXTRACTSCAN": "27961", "SCANS": "27961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-7697200000-b07ac508c7dff94d5706"}, "peaks": [[53.622601, 24.0], [59.011002, 62.0], [59.013699, 345.0], [61.988201, 44.0], [65.340103, 29.0], [71.014, 342.0], [73.077003, 26.0], [76.639503, 30.0], [83.014198, 52.0], [85.0298, 59.0], [87.008797, 83.0], [89.024597, 430.0], [90.028, 47.0], [93.506203, 26.0], [97.029602, 103.0], [99.009003, 31.0], [101.024498, 509.0], [102.028198, 58.0], [113.024498, 165.0], [114.027702, 52.0], [116.928299, 34.0], [119.035004, 212.0], [125.016701, 28.0], [125.0243, 143.0], [126.905296, 38.0], [143.034897, 93.0], [161.046097, 107.0], [179.056107, 74.0], [188.839493, 26.0], [235.082703, 205.0], [236.087204, 69.0], [255.233093, 871.0], [256.236603, 890.0], [263.079102, 37.0], [287.077789, 44.0], [396.703186, 31.0], [397.135193, 999.0], [398.138702, 820.0], [415.146088, 296.0], [416.150299, 246.0], [421.931885, 28.0], [654.376099, 71.0], [664.968384, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 45.0101 Da; putative annotation: N/A; putative formula: CH4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060082:scan:895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349501", "EXTRACTSCAN": "27962", "SCANS": "27962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0690000000-4262aa075a1c35ad9c1c"}, "peaks": [[131.482697, 14.0], [131.493805, 15.0], [131.497498, 13.0], [131.503799, 16.0], [131.509796, 14.0], [131.515793, 16.0], [164.047607, 214.0], [178.050903, 60.0], [179.071106, 383.0], [180.066406, 54.0], [180.074493, 23.0], [208.037399, 999.0], [208.047699, 24.0], [209.040802, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 88.0173 Da; putative annotation: N/A; putative formula: C4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV3_3:scan:2426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349502", "EXTRACTSCAN": "27963", "SCANS": "27963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-0950000000-fe35131150a53bbf0fa3"}, "peaks": [[54.292801, 70.0], [79.364197, 65.0], [108.073898, 60.0], [131.012299, 261.0], [143.044601, 62.0], [158.831696, 62.0], [173.026993, 157.0], [174.024002, 999.0], [175.019196, 860.0], [218.031006, 110.0], [244.025696, 137.0], [245.022995, 85.0], [262.038605, 161.0], [287.039612, 200.0], [288.033112, 633.0], [289.033295, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 354.0866 Da; putative annotation: N/A; putative formula: C19H10N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:2834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349503", "EXTRACTSCAN": "27964", "SCANS": "27964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-1801090000-bfb356a6ac8c75f24ed6"}, "peaks": [[54.2845, 10.0], [59.013302, 54.0], [70.547699, 11.0], [71.013397, 36.0], [89.0242, 72.0], [100.217201, 10.0], [101.0243, 41.0], [113.024597, 23.0], [119.034798, 42.0], [119.050102, 20.0], [121.0662, 59.0], [137.061401, 29.0], [139.003998, 12.0], [147.045197, 186.0], [165.055206, 19.0], [191.035095, 570.0], [208.199493, 12.0], [279.229004, 13.0], [333.391388, 14.0], [345.119293, 39.0], [353.088898, 15.0], [371.098694, 79.0], [389.109314, 23.0], [421.121613, 13.0], [509.166412, 999.0], [545.1427, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 10.0052 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run266:scan:429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349504", "EXTRACTSCAN": "27965", "SCANS": "27965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-294f1f3fa2ba06667a25"}, "peaks": [[59.013199, 33.0], [81.034203, 25.0], [89.039398, 92.0], [93.034401, 26.0], [95.050201, 13.0], [105.0345, 158.0], [121.029503, 30.0], [133.029404, 323.0], [139.039993, 11.0], [149.0242, 53.0], [177.019196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 457.1135 Da; putative annotation: N/A; putative formula: C22H15N7O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "636.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_20LM_BESC-258-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run41:scan:3624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349505", "EXTRACTSCAN": "27966", "SCANS": "27966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4601009000-2b8c313ce9a203e5a8ff"}, "peaks": [[50.790901, 11.0], [59.013199, 98.0], [71.013298, 109.0], [72.992401, 15.0], [77.432999, 12.0], [89.0242, 256.0], [101.024399, 98.0], [113.024597, 82.0], [119.035004, 139.0], [123.045197, 22.0], [129.567398, 15.0], [131.035202, 20.0], [134.024796, 85.0], [138.719803, 12.0], [143.034698, 24.0], [152.035202, 126.0], [161.0457, 34.0], [179.056, 105.0], [290.686005, 13.0], [295.659607, 14.0], [329.182312, 13.0], [332.098511, 113.0], [369.085693, 14.0], [402.120209, 28.0], [420.1297, 47.0], [433.715393, 14.0], [600.197083, 38.0], [636.1698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Acetylamino)hexanoic acid (delta mass: 56.0262 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_63:scan:2020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349506", "EXTRACTSCAN": "27967", "SCANS": "27967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-c32e3f9a51f9e28963e9"}, "peaks": [[58.029301, 193.0], [59.013302, 25.0], [82.065697, 103.0], [83.049896, 10.0], [96.045197, 17.0], [100.076698, 21.0], [112.076202, 42.0], [120.960098, 10.0], [128.096893, 16.0], [128.107605, 462.0], [130.086807, 999.0], [140.107803, 50.0], [156.138397, 16.0], [172.097595, 50.0], [184.097702, 60.0], [228.123993, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 116.0477 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VeganStoolLyoph:scan:3080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349507", "EXTRACTSCAN": "27968", "SCANS": "27968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1890000000-bb30b0b5458b803b1ee9"}, "peaks": [[51.056, 17.0], [53.916801, 18.0], [59.013401, 48.0], [67.795799, 22.0], [70.801399, 19.0], [71.013603, 73.0], [72.017197, 24.0], [79.073799, 20.0], [110.024803, 53.0], [112.040298, 33.0], [113.043701, 27.0], [113.072098, 39.0], [114.075798, 28.0], [125.624603, 27.0], [126.019302, 38.0], [138.0914, 21.0], [142.869293, 27.0], [153.066895, 27.0], [166.070694, 151.0], [168.050293, 28.0], [181.098495, 39.0], [182.082199, 655.0], [182.101303, 470.0], [195.8797, 25.0], [208.061096, 46.0], [208.080505, 56.0], [208.108994, 38.0], [215.5616, 27.0], [217.379105, 26.0], [218.2267, 28.0], [221.042999, 27.0], [226.071793, 580.0], [226.091705, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 31.7673 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.813000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT3_NEG:scan:4002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349508", "EXTRACTSCAN": "27969", "SCANS": "27969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-7900000000-8b9c746f798830e15d97"}, "peaks": [[55.018501, 23.0], [57.0341, 16.0], [59.013401, 350.0], [71.013603, 435.0], [73.029198, 51.0], [80.916603, 22.0], [83.013702, 61.0], [85.029404, 106.0], [87.008598, 20.0], [89.024399, 787.0], [97.029701, 13.0], [101.024399, 999.0], [112.985497, 31.0], [113.024498, 76.0], [119.035004, 229.0], [131.035095, 54.0], [149.045502, 51.0], [161.045502, 17.0], [163.061203, 175.0], [179.056107, 13.0], [180.812897, 227.0], [181.071594, 521.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 341.1347 Da; putative annotation: N/A; putative formula: C14H15N9O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:4889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349509", "EXTRACTSCAN": "27970", "SCANS": "27970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1911000000-c5a62cc020bf41122df1"}, "peaks": [[73.026001, 43.0], [83.012497, 37.0], [85.025902, 37.0], [87.003098, 43.0], [88.0075, 43.0], [89.023003, 85.0], [97.030701, 85.0], [101.024696, 128.0], [102.484901, 37.0], [102.997704, 37.0], [103.866699, 37.0], [107.029999, 37.0], [113.017303, 43.0], [115.035797, 37.0], [119.031097, 85.0], [129.0177, 37.0], [131.035202, 43.0], [141.022293, 37.0], [143.030396, 213.0], [143.882095, 37.0], [151.184204, 37.0], [159.026505, 43.0], [160.029404, 85.0], [160.552505, 43.0], [161.042603, 999.0], [162.051804, 128.0], [163.473602, 37.0], [178.055801, 43.0], [179.056702, 322.0], [180.058594, 170.0], [263.069885, 85.0], [264.089813, 37.0], [277.059998, 37.0], [280.043488, 37.0], [281.095795, 43.0], [282.095703, 37.0], [291.07431, 37.0], [293.091797, 37.0], [295.077698, 37.0], [304.087402, 37.0], [309.0802, 43.0], [310.081604, 43.0], [311.109497, 37.0], [339.093201, 43.0], [339.201904, 37.0], [340.129211, 43.0], [341.114807, 85.0], [342.114899, 85.0], [369.115814, 37.0], [388.139008, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 349.1122 Da; putative annotation: N/A; putative formula: C12H19N3O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:4940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349510", "EXTRACTSCAN": "27971", "SCANS": "27971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-1901002000-b2cafbc1966152967d9c"}, "peaks": [[44.997601, 22.0], [59.0144, 44.0], [71.013199, 88.0], [73.026398, 88.0], [74.027802, 22.0], [81.031197, 22.0], [89.026001, 44.0], [91.027496, 22.0], [97.031097, 44.0], [98.033096, 22.0], [101.023598, 110.0], [101.384201, 19.0], [102.027603, 22.0], [102.985199, 19.0], [113.022202, 19.0], [115.0392, 44.0], [119.034599, 44.0], [121.036201, 22.0], [127.019302, 22.0], [131.035599, 22.0], [143.037506, 150.0], [144.047806, 22.0], [145.037903, 44.0], [149.046005, 22.0], [161.0448, 999.0], [162.046906, 199.0], [163.050293, 155.0], [163.220795, 19.0], [178.514099, 22.0], [179.055298, 309.0], [180.062805, 88.0], [181.063599, 110.0], [223.073196, 22.0], [263.081787, 88.0], [264.083405, 44.0], [265.080109, 66.0], [281.091492, 44.0], [338.7211, 19.0], [339.235992, 19.0], [341.112701, 110.0], [342.123108, 44.0], [343.111603, 88.0], [348.114899, 44.0], [354.047607, 19.0], [366.11441, 19.0], [390.021698, 19.0], [408.120392, 19.0], [630.207275, 44.0], [688.074829, 22.0], [690.22937, 684.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 150.0316 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_57LM_BESC-833-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run21:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349511", "EXTRACTSCAN": "27972", "SCANS": "27972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1691200000-aff5ad78b917533165d0"}, "peaks": [[71.013802, 45.0], [89.024399, 163.0], [101.024399, 73.0], [113.024498, 62.0], [119.035004, 102.0], [121.029602, 13.0], [123.045197, 95.0], [125.024498, 19.0], [131.035004, 19.0], [143.035004, 32.0], [149.045593, 15.0], [161.045593, 55.0], [179.056198, 259.0], [181.050705, 16.0], [202.078796, 18.0], [221.066696, 13.0], [285.097809, 999.0], [285.115387, 14.0], [285.12619, 12.0], [323.098389, 194.0], [447.150299, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 404.277 Da; putative annotation: N/A; putative formula: C21H40O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349512", "EXTRACTSCAN": "27973", "SCANS": "27973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9501040000-dbbd7a24a45ffd944ff1"}, "peaks": [[50.292702, 61.0], [51.3806, 53.0], [55.0182, 54.0], [59.013, 486.0], [59.705299, 60.0], [71.012901, 352.0], [71.650597, 54.0], [72.685402, 58.0], [73.028801, 78.0], [74.671799, 69.0], [79.808899, 56.0], [83.013496, 103.0], [85.0289, 168.0], [86.612396, 66.0], [89.024002, 305.0], [101.024101, 584.0], [113.024002, 148.0], [119.034599, 77.0], [141.706802, 67.0], [156.596893, 68.0], [158.948303, 64.0], [161.045502, 155.0], [196.406097, 72.0], [323.889404, 77.0], [375.274689, 184.0], [504.8367, 69.0], [537.328186, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 645.5622 Da; putative annotation: N/A; putative formula: C41H76NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.618000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349513", "EXTRACTSCAN": "27974", "SCANS": "27974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4526002290-d7f64e40485a57ada5de"}, "peaks": [[59.012699, 151.0], [71.012802, 105.0], [89.023399, 287.0], [101.023598, 160.0], [113.023697, 87.0], [119.034302, 126.0], [131.034805, 19.0], [143.0345, 52.0], [149.045502, 19.0], [161.045502, 34.0], [179.056, 113.0], [255.234207, 17.0], [279.23291, 22.0], [281.248505, 44.0], [283.264008, 138.0], [295.265106, 21.0], [307.264801, 28.0], [309.28009, 45.0], [311.29599, 28.0], [333.279388, 58.0], [335.296814, 23.0], [337.311707, 23.0], [361.310791, 468.0], [363.326996, 22.0], [383.351807, 10.0], [480.312012, 42.0], [644.599487, 247.0], [662.611511, 31.0], [742.576782, 251.0], [772.645203, 42.0], [774.600403, 34.0], [824.651794, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 292.2034 Da; putative annotation: N/A; putative formula: C18H28O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "598.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample5_1295_SN_1LNEG:scan:3471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349514", "EXTRACTSCAN": "27975", "SCANS": "27975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-2971000000-b31070464ec9c39133be"}, "peaks": [[51.108898, 46.0], [55.327, 48.0], [58.673199, 47.0], [74.023804, 147.0], [82.973099, 48.0], [86.023499, 101.0], [99.055397, 155.0], [101.070702, 58.0], [127.700401, 60.0], [128.034393, 589.0], [143.045303, 999.0], [146.045105, 75.0], [153.065796, 73.0], [160.0056, 56.0], [179.046097, 259.0], [210.087906, 384.0], [219.565903, 209.0], [222.668198, 50.0], [241.126694, 81.0], [254.0784, 346.0], [272.088989, 512.0], [291.196411, 118.0], [303.158691, 75.0], [306.078003, 86.0], [325.184296, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(P-16:0_ 20:4) - (2-aminoethoxy)[3-[hexadec-1-en-1-yloxy]-2-[icosa-5.8.11.14-tetraenoyloxy]propoxy]phosphinic acid (delta mass: 723.5236 Da; putative annotation: N/A; putative formula: C49H65N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1446.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002145:210716_shctrlNG-1_Neg_high:scan:6701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349515", "EXTRACTSCAN": "27976", "SCANS": "27976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0009100200-e9aefdd37f8978c83c81"}, "peaks": [[259.239899, 76.0], [259.242096, 88.0], [259.244385, 63.0], [303.22229, 127.0], [303.225098, 404.0], [303.227997, 726.0], [303.230804, 999.0], [303.233612, 836.0], [303.236511, 502.0], [303.239288, 194.0], [303.242096, 51.0], [304.225311, 65.0], [304.228088, 216.0], [304.230988, 405.0], [304.233795, 582.0], [304.236694, 516.0], [304.239502, 316.0], [304.242401, 132.0], [305.233307, 56.0], [305.236115, 87.0], [305.239014, 89.0], [305.241913, 58.0], [418.266602, 53.0], [418.27121, 68.0], [418.275787, 52.0], [436.271912, 88.0], [436.276794, 148.0], [436.281708, 180.0], [436.286591, 132.0], [436.291504, 74.0], [437.276398, 67.0], [437.281311, 106.0], [437.286285, 113.0], [437.291199, 76.0], [722.494324, 96.0], [722.5047, 152.0], [722.515198, 159.0], [722.525574, 105.0], [722.536011, 54.0], [723.485718, 50.0], [723.496094, 119.0], [723.50647, 194.0], [723.517029, 216.0], [723.527405, 149.0], [723.537903, 80.0], [724.5, 84.0], [724.510376, 133.0], [724.520874, 139.0], [724.531372, 92.0], [724.54187, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 518.068 Da; putative annotation: N/A; putative formula: C28H22O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:6087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349516", "EXTRACTSCAN": "27977", "SCANS": "27977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ai-3794000000-a95bd33260ba642c05ce"}, "peaks": [[55.126099, 42.0], [59.012402, 201.0], [66.124702, 60.0], [85.028198, 134.0], [85.766403, 52.0], [94.614601, 40.0], [95.012398, 57.0], [99.781601, 42.0], [107.048698, 49.0], [113.022797, 610.0], [113.908699, 45.0], [118.967796, 101.0], [120.389198, 50.0], [141.015305, 292.0], [175.0233, 130.0], [201.024399, 86.0], [217.007401, 162.0], [217.442307, 40.0], [223.661301, 73.0], [279.5466, 50.0], [283.0802, 999.0], [283.112915, 78.0], [299.008911, 58.0], [306.395996, 41.0], [361.012085, 64.0], [365.083008, 614.0], [443.01059, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 343.1706 Da; putative annotation: N/A; putative formula: C20H26NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349517", "EXTRACTSCAN": "27978", "SCANS": "27978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-7901000000-2b7c681d65572f6bbb5a"}, "peaks": [[59.013901, 999.0], [60.017101, 101.0], [68.995796, 142.0], [71.013901, 452.0], [72.017303, 80.0], [73.029297, 189.0], [85.029602, 244.0], [89.024399, 258.0], [101.024597, 382.0], [102.028, 61.0], [103.0401, 94.0], [112.985901, 169.0], [113.024597, 76.0], [119.035103, 140.0], [125.0242, 84.0], [126.027397, 51.0], [157.961899, 55.0], [163.061203, 151.0], [164.065094, 78.0], [167.107803, 855.0], [168.111404, 586.0], [179.056198, 115.0], [180.059998, 76.0], [223.1185, 58.0], [325.114197, 120.0], [326.117706, 210.0], [344.251892, 60.0], [391.921387, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 918.5758 Da; putative annotation: N/A; putative formula: C57H78N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1097.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:5418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349518", "EXTRACTSCAN": "27979", "SCANS": "27979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7982050000-f9d941b25d1ad3b0c3f4"}, "peaks": [[59.014099, 160.0], [62.132401, 18.0], [71.014198, 273.0], [71.0186, 21.0], [73.029999, 62.0], [83.014099, 99.0], [85.0298, 83.0], [87.009102, 164.0], [89.024803, 330.0], [97.0298, 58.0], [99.009804, 20.0], [101.024902, 370.0], [101.032898, 21.0], [113.025002, 322.0], [119.035698, 101.0], [124.017601, 18.0], [125.025101, 206.0], [131.035904, 56.0], [133.051605, 27.0], [139.041504, 17.0], [143.035507, 135.0], [149.046707, 19.0], [161.046005, 151.0], [167.035095, 23.0], [179.056702, 167.0], [181.051895, 20.0], [203.056793, 117.0], [221.0681, 119.0], [235.083694, 146.0], [245.066803, 21.0], [253.094193, 36.0], [263.078186, 29.0], [277.178986, 19.0], [277.218597, 999.0], [277.257812, 27.0], [287.078705, 17.0], [291.234589, 27.0], [301.217285, 17.0], [323.099609, 23.0], [365.109985, 21.0], [379.124695, 130.0], [383.121796, 66.0], [397.136505, 238.0], [415.147705, 50.0], [439.147095, 19.0], [449.130707, 27.0], [467.143311, 26.0], [541.178711, 232.0], [559.190125, 547.0], [577.201416, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 846.3667 Da; putative annotation: N/A; putative formula: C56H50N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1021.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:blank-final:scan:6848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349519", "EXTRACTSCAN": "27980", "SCANS": "27980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6911000022-313bcbd5d20eb53d69be"}, "peaks": [[72.991501, 248.0], [75.007004, 181.0], [84.549599, 82.0], [85.027603, 155.0], [89.022903, 100.0], [92.1063, 164.0], [92.111603, 194.0], [95.012199, 151.0], [113.022903, 999.0], [122.430397, 102.0], [122.978302, 95.0], [154.995193, 275.0], [160.9785, 97.0], [175.023804, 125.0], [193.034897, 121.0], [226.446304, 97.0], [253.891403, 110.0], [307.829407, 121.0], [345.567505, 116.0], [394.146088, 107.0], [408.913086, 100.0], [558.263611, 112.0], [861.383789, 423.0], [915.603699, 115.0], [917.387817, 108.0], [977.396912, 379.0], [1021.401672, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-3-(4-Hydroxy-3,5-dimethoxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 29.0143 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ga.mo._2-A,4_01_16838:scan:1078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349520", "EXTRACTSCAN": "27981", "SCANS": "27981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0192000000-395617295fbb83ccdbfb"}, "peaks": [[87.9179, 39.0], [93.014801, 39.0], [109.544098, 49.0], [112.8424, 43.0], [116.667397, 52.0], [141.374802, 50.0], [141.414307, 36.0], [153.981003, 42.0], [188.055603, 77.0], [191.104507, 37.0], [194.094696, 42.0], [195.057907, 39.0], [195.564804, 39.0], [201.109604, 48.0], [204.106094, 45.0], [205.849396, 36.0], [210.950699, 41.0], [223.044907, 36.0], [228.164093, 72.0], [229.135696, 44.0], [229.357193, 44.0], [232.056107, 53.0], [234.453796, 45.0], [237.027298, 57.0], [238.070694, 36.0], [239.061005, 93.0], [245.179794, 53.0], [247.206894, 57.0], [248.536697, 48.0], [249.053894, 43.0], [251.070908, 41.0], [253.047699, 104.0], [263.044006, 57.0], [265.050598, 53.0], [265.112091, 36.0], [266.011597, 45.0], [267.067413, 236.0], [268.071808, 37.0], [273.19519, 36.0], [279.061096, 42.0], [283.051086, 54.0], [293.043304, 39.0], [294.077606, 37.0], [295.061615, 999.0], [296.083801, 72.0], [304.415588, 54.0], [310.082886, 476.0], [310.192993, 38.0], [311.089386, 178.0], [325.189789, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 262.041 Da; putative annotation: N/A; putative formula: C4H6N8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Bot-T2-1-E218_IR002__147:scan:2763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349521", "EXTRACTSCAN": "27982", "SCANS": "27982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdj-9400000000-e77c6409d52681ea1654"}, "peaks": [[53.7043, 179.0], [53.833099, 170.0], [59.0121, 999.0], [59.4286, 208.0], [67.4478, 180.0], [71.012199, 287.0], [81.5345, 223.0], [89.022499, 310.0], [96.958099, 400.0], [98.954201, 489.0], [101.0224, 524.0], [102.470398, 213.0], [151.063095, 196.0], [162.030502, 241.0], [179.055801, 279.0], [186.785095, 222.0], [278.216187, 248.0], [384.871094, 270.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Linoleoylglycine (delta mass: 44.026 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:7740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349522", "EXTRACTSCAN": "27983", "SCANS": "27983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9003000000-6d17a25419a1de036f73"}, "peaks": [[72.044098, 36.0], [74.023399, 999.0], [118.049896, 32.0], [290.250305, 18.0], [292.264313, 30.0], [312.174896, 12.0], [318.243988, 171.0], [318.280212, 21.0], [336.254486, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 460.3065 Da; putative annotation: 3-(.beta.-D-Glucopyranosyloxy)-15-hydroxy-2,15-dimethylhexadecanoic acid; putative formula: C24H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.363000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B6:scan:6139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349523", "EXTRACTSCAN": "27984", "SCANS": "27984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6590200000-5c7e12c03af883674e15"}, "peaks": [[59.014099, 224.0], [59.017502, 21.0], [71.014, 149.0], [72.138603, 12.0], [73.029701, 25.0], [78.919296, 65.0], [80.916801, 65.0], [83.014099, 20.0], [83.050598, 18.0], [84.640198, 13.0], [85.029999, 56.0], [87.0093, 28.0], [89.024597, 218.0], [89.995796, 12.0], [91.040604, 14.0], [97.030296, 16.0], [99.115303, 13.0], [101.024803, 141.0], [103.659302, 16.0], [107.050903, 12.0], [111.045998, 21.0], [112.986504, 15.0], [113.024902, 158.0], [116.928398, 28.0], [119.0354, 95.0], [124.016701, 13.0], [125.025002, 52.0], [126.905899, 54.0], [132.493805, 13.0], [143.035995, 36.0], [149.084396, 12.0], [153.019897, 13.0], [161.046204, 80.0], [179.057098, 43.0], [235.0849, 17.0], [240.502808, 14.0], [241.218201, 999.0], [247.082001, 81.0], [253.093796, 161.0], [287.037415, 15.0], [310.789612, 15.0], [363.219696, 14.0], [397.135803, 62.0], [415.146912, 347.0], [426.688293, 13.0], [473.730804, 13.0], [525.133179, 13.0], [544.071228, 13.0], [595.36261, 12.0], [639.337402, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 74.0479 Da; putative annotation: N/A; putative formula: C2H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:6:scan:604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349524", "EXTRACTSCAN": "27985", "SCANS": "27985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1390000000-fc0ad36c0e73c5fe9782"}, "peaks": [[60.744499, 48.0], [62.588699, 55.0], [71.745102, 56.0], [81.768402, 53.0], [108.045303, 41.0], [151.166702, 47.0], [152.071503, 51.0], [165.053894, 153.0], [173.313095, 41.0], [188.034698, 53.0], [208.087006, 51.0], [208.108902, 999.0], [226.119202, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 167.9871 Da; putative annotation: N/A; putative formula: C7H4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:2004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349525", "EXTRACTSCAN": "27986", "SCANS": "27986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1492000000-21a8cf34b54ab3816a57"}, "peaks": [[72.007401, 24.0], [78.957298, 19.0], [79.955704, 60.0], [87.007103, 20.0], [96.007401, 53.0], [96.967903, 86.0], [99.923798, 24.0], [103.918503, 19.0], [115.001999, 18.0], [115.918701, 32.0], [116.927002, 20.0], [127.049202, 16.0], [128.0336, 104.0], [132.028198, 15.0], [134.021896, 15.0], [135.029495, 147.0], [144.043701, 22.0], [146.044098, 38.0], [150.021393, 38.0], [155.044205, 19.0], [160.038803, 28.0], [162.054199, 257.0], [169.059799, 19.0], [182.043396, 17.0], [187.070297, 21.0], [187.106903, 17.0], [188.033905, 63.0], [198.937698, 41.0], [205.034607, 21.0], [205.059692, 23.0], [206.044006, 408.0], [214.968903, 20.0], [223.070602, 91.0], [225.979706, 26.0], [230.010696, 54.0], [232.006393, 146.0], [242.011002, 21.0], [257.020813, 15.0], [258.95871, 31.0], [259.017609, 999.0], [260.019196, 23.0], [267.990204, 17.0], [285.070587, 40.0], [285.137085, 29.0], [286.000702, 166.0], [303.005798, 145.0], [303.026886, 318.0], [303.086914, 15.0], [303.133911, 20.0], [303.231689, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 179.0317 Da; putative annotation: N/A; putative formula: C9H10NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:4599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349526", "EXTRACTSCAN": "27987", "SCANS": "27987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-8fb07a9f8eadf142c5d5"}, "peaks": [[51.071098, 55.0], [58.466801, 80.0], [59.8694, 65.0], [60.250401, 62.0], [60.5061, 88.0], [63.298199, 72.0], [68.185501, 83.0], [71.013298, 86.0], [76.098099, 71.0], [80.8405, 68.0], [87.390297, 72.0], [87.7463, 73.0], [89.024002, 79.0], [93.031601, 78.0], [99.5205, 69.0], [101.0242, 135.0], [103.483498, 76.0], [109.8088, 69.0], [123.008797, 242.0], [132.879807, 79.0], [137.024399, 190.0], [138.027496, 90.0], [138.032303, 999.0], [139.0401, 322.0], [143.391495, 89.0], [161.045593, 106.0], [178.0271, 76.0], [181.050995, 145.0], [301.093292, 93.0], [326.984711, 82.0], [332.955597, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3',4'-Dihydroinfectopyrone (delta mass: 266.1154 Da; putative annotation: N/A; putative formula: C14H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_GA4_01_3295:scan:312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349527", "EXTRACTSCAN": "27988", "SCANS": "27988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0930000000-33644d4d55cd2e282723"}, "peaks": [[87.8564, 11.0], [91.448196, 15.0], [103.049698, 15.0], [121.134102, 13.0], [134.944504, 11.0], [135.045502, 10.0], [139.044495, 16.0], [143.087296, 204.0], [144.310699, 11.0], [144.953293, 16.0], [145.1035, 999.0], [151.037704, 10.0], [159.077606, 38.0], [162.108398, 53.0], [177.131607, 101.0], [189.093094, 68.0], [206.100998, 11.0], [221.118896, 433.0], [265.109406, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydro-ferulic acid sulfate (delta mass: 14.9769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349528", "EXTRACTSCAN": "27989", "SCANS": "27989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-4940000000-28f1985e597c93e5f937"}, "peaks": [[59.012501, 999.0], [79.955902, 914.0], [80.963699, 397.0], [96.958702, 407.0], [108.020401, 143.0], [109.028099, 435.0], [121.028198, 94.0], [123.007301, 113.0], [123.0438, 315.0], [125.023102, 159.0], [135.0439, 202.0], [137.022903, 119.0], [137.059494, 261.0], [149.059601, 100.0], [151.0392, 124.0], [161.059906, 129.0], [163.039001, 93.0], [165.054993, 139.0], [177.054993, 120.0], [179.034103, 96.0], [180.042007, 251.0], [191.034103, 225.0], [191.070007, 94.0], [191.082397, 103.0], [192.064407, 170.0], [193.050095, 413.0], [194.058304, 113.0], [194.081299, 96.0], [195.065796, 413.0], [197.045303, 110.0], [197.081406, 250.0], [199.061005, 128.0], [199.850494, 104.0], [203.972305, 120.0], [204.065399, 171.0], [205.0513, 144.0], [207.065506, 270.0], [209.081497, 142.0], [211.060501, 101.0], [216.042297, 177.0], [217.049698, 377.0], [218.081802, 188.0], [219.065994, 118.0], [220.061005, 96.0], [222.076904, 98.0], [223.060699, 197.0], [225.076797, 193.0], [275.0242, 95.0], [277.038696, 94.0], [289.037811, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 62.0478 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060142:scan:167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349529", "EXTRACTSCAN": "27990", "SCANS": "27990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0790000000-bbafaa524c8a1a0a51c4"}, "peaks": [[65.818802, 22.0], [66.974403, 20.0], [67.733902, 24.0], [70.893898, 25.0], [81.655197, 28.0], [102.172997, 21.0], [103.459396, 24.0], [126.5755, 19.0], [128.035507, 28.0], [129.404602, 22.0], [131.406906, 23.0], [131.436707, 36.0], [131.441498, 41.0], [131.452301, 28.0], [131.459793, 30.0], [131.466003, 115.0], [131.476105, 56.0], [131.484695, 34.0], [131.490097, 44.0], [131.495697, 77.0], [131.502106, 22.0], [131.5159, 39.0], [131.536896, 21.0], [131.568298, 22.0], [131.642105, 22.0], [132.503799, 24.0], [133.355392, 22.0], [144.0298, 63.0], [149.245499, 24.0], [152.071396, 171.0], [167.046005, 111.0], [167.665298, 22.0], [168.640305, 26.0], [182.105392, 20.0], [186.087997, 44.0], [196.061295, 161.0], [197.092896, 761.0], [200.283997, 24.0], [215.1035, 447.0], [217.265503, 24.0], [229.906403, 25.0], [230.037903, 21.0], [239.067093, 230.0], [240.050903, 712.0], [241.082397, 999.0], [241.630707, 21.0], [255.975494, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Octylparaben (delta mass: 67.9871 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix499_neg_CE60:scan:4989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349530", "EXTRACTSCAN": "27991", "SCANS": "27991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-5910000000-0905e5e54a5973b060d2"}, "peaks": [[52.7043, 24.0], [63.806499, 26.0], [66.786301, 27.0], [67.483704, 25.0], [69.792198, 26.0], [80.3489, 33.0], [83.224998, 28.0], [84.990402, 106.0], [91.823502, 27.0], [92.026398, 27.0], [93.034401, 625.0], [95.013702, 243.0], [99.925697, 77.0], [108.0215, 291.0], [112.985497, 999.0], [117.374298, 31.0], [136.016403, 409.0], [137.024399, 266.0], [175.289597, 30.0], [209.076294, 63.0], [224.673798, 33.0], [249.149399, 165.0], [279.663696, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 193.8934 Da; putative annotation: N/A; putative formula: C3H3P5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_506:scan:6387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349531", "EXTRACTSCAN": "27992", "SCANS": "27992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9500000000-3e3aa3d25c1bd6ec8617"}, "peaks": [[52.694302, 54.0], [55.018299, 134.0], [57.0341, 185.0], [59.013302, 457.0], [71.013496, 999.0], [73.029297, 287.0], [78.034302, 79.0], [82.946098, 84.0], [83.013603, 107.0], [85.029297, 595.0], [87.007896, 67.0], [95.013702, 114.0], [101.024498, 278.0], [113.024696, 108.0], [120.901199, 209.0], [121.029503, 595.0], [123.874199, 56.0], [129.741806, 62.0], [145.058594, 54.0], [151.027695, 311.0], [152.036194, 274.0], [154.399597, 64.0], [198.821106, 56.0], [273.078003, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 682.32 Da; putative annotation: N/A; putative formula: C34H50O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E5_Bell_pepper:scan:1917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349532", "EXTRACTSCAN": "27993", "SCANS": "27993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4900000000-f862acc607c5c6c39c36"}, "peaks": [[50.427101, 10.0], [52.561798, 10.0], [57.0989, 11.0], [59.013302, 480.0], [64.093697, 11.0], [69.034203, 204.0], [71.013199, 192.0], [71.6847, 11.0], [72.9925, 14.0], [73.028702, 103.0], [83.013496, 56.0], [85.0289, 135.0], [86.402496, 11.0], [87.008301, 58.0], [89.0243, 197.0], [89.810997, 12.0], [91.498299, 10.0], [93.034897, 16.0], [94.042297, 44.0], [98.498199, 12.0], [101.024498, 346.0], [103.040001, 104.0], [109.066299, 339.0], [111.044998, 13.0], [113.024696, 391.0], [115.040001, 26.0], [119.035004, 101.0], [124.017303, 13.0], [125.0242, 51.0], [127.040001, 12.0], [131.035202, 47.0], [135.044693, 302.0], [136.182999, 11.0], [143.0354, 86.0], [145.0504, 26.0], [153.055695, 999.0], [163.061996, 129.0], [205.054306, 12.0], [205.069901, 93.0], [212.374802, 12.0], [313.144806, 42.0], [491.310486, 12.0], [517.263123, 125.0], [663.325378, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 539.3579 Da; putative annotation: N/A; putative formula: C29H45N7O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "720.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349533", "EXTRACTSCAN": "27994", "SCANS": "27994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9800000600-262f7e50124e284fbce4"}, "peaks": [[58.004799, 36.0], [59.0126, 362.0], [68.152298, 11.0], [68.155899, 20.0], [71.012703, 336.0], [72.991898, 37.0], [73.028297, 47.0], [83.012802, 15.0], [85.028397, 71.0], [87.007599, 46.0], [89.0233, 430.0], [95.012299, 14.0], [99.007599, 16.0], [101.0233, 386.0], [103.038902, 64.0], [113.023399, 203.0], [115.038902, 19.0], [119.033997, 233.0], [125.023804, 14.0], [131.033997, 71.0], [143.034302, 104.0], [145.049698, 26.0], [149.044907, 13.0], [161.044907, 36.0], [163.060593, 87.0], [179.055695, 41.0], [205.071503, 94.0], [247.082108, 20.0], [574.378418, 23.0], [720.43512, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Guanosine 5'-monophosphate (delta mass: 117.0393 Da; putative annotation: N/A; putative formula: H3N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:5507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349534", "EXTRACTSCAN": "27995", "SCANS": "27995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9000000000-9805c9e8d6707480c77e"}, "peaks": [[78.956902, 12.0], [78.957298, 16.0], [78.957603, 37.0], [78.957901, 132.0], [78.958298, 415.0], [78.958603, 737.0], [78.9589, 999.0], [78.959297, 819.0], [78.959602, 489.0], [78.9599, 182.0], [78.960297, 50.0], [78.960602, 18.0], [78.960899, 15.0], [92.025101, 11.0], [92.025497, 12.0], [96.968102, 11.0], [96.968498, 40.0], [96.969002, 77.0], [96.969398, 114.0], [96.969902, 106.0], [96.970299, 66.0], [96.970802, 30.0], [107.035599, 16.0], [107.036102, 24.0], [107.036697, 21.0], [107.037201, 13.0], [134.0457, 22.0], [134.046402, 40.0], [134.047104, 54.0], [134.047897, 44.0], [134.048599, 26.0], [346.052094, 15.0], [346.055115, 23.0], [346.058197, 24.0], [346.061188, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mongrhoside (delta mass: 66.0681 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:10165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349535", "EXTRACTSCAN": "27996", "SCANS": "27996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fev-5900000000-e7a9f7a27374fe6068c6"}, "peaks": [[59.013199, 453.0], [59.194698, 92.0], [65.064598, 101.0], [69.845001, 96.0], [71.013496, 535.0], [85.420601, 99.0], [88.649002, 116.0], [89.0242, 999.0], [101.0243, 639.0], [102.064003, 105.0], [104.955399, 115.0], [123.690498, 132.0], [127.602097, 98.0], [128.192596, 100.0], [131.035004, 648.0], [145.1297, 96.0], [146.550995, 108.0], [149.045593, 948.0], [158.686707, 113.0], [168.896805, 107.0], [170.684296, 110.0], [188.280899, 133.0], [191.056198, 628.0], [194.215103, 109.0], [206.694504, 107.0], [220.940201, 131.0], [251.0681, 114.0], [346.0289, 114.0], [405.371094, 110.0], [429.929199, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 639.5791 Da; putative annotation: N/A; putative formula: C36H69N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "818.635000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349536", "EXTRACTSCAN": "27997", "SCANS": "27997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2300000900-464816ab71d0c20ff4c2"}, "peaks": [[59.0126, 67.0], [71.012604, 52.0], [89.023201, 141.0], [101.0233, 77.0], [113.023399, 41.0], [119.033997, 62.0], [131.033997, 11.0], [143.034195, 30.0], [161.0448, 28.0], [179.055405, 96.0], [592.566772, 88.0], [610.576721, 13.0], [656.086792, 21.0], [731.550781, 23.0], [772.630188, 999.0], [818.591919, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 250.1261 Da; putative annotation: N/A; putative formula: C10H23N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:7874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349538", "EXTRACTSCAN": "27999", "SCANS": "27999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910000000-570714b9034475499898"}, "peaks": [[69.033997, 11.0], [95.013603, 52.0], [97.029297, 19.0], [111.008698, 11.0], [123.008797, 341.0], [124.0121, 64.0], [124.016502, 31.0], [125.024399, 296.0], [126.027802, 57.0], [139.003601, 25.0], [140.011505, 13.0], [141.019394, 28.0], [151.003693, 11.0], [161.024506, 12.0], [163.039902, 11.0], [166.998505, 215.0], [168.001099, 18.0], [168.007294, 81.0], [169.014206, 999.0], [170.017502, 221.0], [171.018494, 50.0], [177.019104, 11.0], [187.039795, 17.0], [189.055695, 13.0], [191.035294, 16.0], [193.014603, 18.0], [203.035507, 15.0], [205.014404, 28.0], [205.0504, 13.0], [207.030304, 16.0], [211.024902, 36.0], [215.035202, 24.0], [217.050598, 20.0], [231.029907, 13.0], [233.045502, 30.0], [234.049103, 10.0], [235.024597, 15.0], [259.024597, 12.0], [261.040497, 19.0], [262.044098, 10.0], [277.034912, 21.0], [278.038513, 17.0], [295.046295, 26.0], [296.049103, 14.0], [313.056702, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.2113 Da; putative annotation: N/A; putative formula: C36H36N6OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B4:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349539", "EXTRACTSCAN": "28000", "SCANS": "28000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6900000080-3700d88a0b7130dc02e4"}, "peaks": [[59.014099, 86.0], [71.014099, 97.0], [72.993401, 44.0], [73.030098, 75.0], [75.009003, 111.0], [83.014, 15.0], [85.0298, 82.0], [85.3591, 17.0], [87.009003, 59.0], [89.024696, 73.0], [93.696701, 50.0], [96.969299, 17.0], [97.0299, 41.0], [99.009102, 32.0], [100.040398, 27.0], [101.024696, 154.0], [107.646797, 15.0], [113.024803, 153.0], [115.040901, 17.0], [119.035599, 47.0], [125.025101, 24.0], [126.056396, 17.0], [127.040604, 21.0], [128.035202, 15.0], [129.020203, 76.0], [131.035507, 34.0], [141.019302, 21.0], [142.0513, 30.0], [143.035294, 51.0], [149.0215, 14.0], [154.0513, 18.0], [156.450195, 15.0], [159.030106, 24.0], [161.045898, 105.0], [165.706696, 15.0], [175.025208, 16.0], [177.040207, 21.0], [179.056305, 58.0], [193.035507, 33.0], [195.050903, 16.0], [221.066895, 64.0], [263.077087, 27.0], [290.928101, 13.0], [323.098389, 24.0], [375.393188, 17.0], [383.119293, 72.0], [425.1297, 18.0], [489.424286, 17.0], [545.17688, 38.0], [843.264282, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 68.2108 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Sept_m35:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349540", "EXTRACTSCAN": "28001", "SCANS": "28001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9540000000-ad39b44764e5e0717eee"}, "peaks": [[59.008801, 197.0], [70.782402, 71.0], [78.954803, 999.0], [79.953201, 92.0], [80.961197, 476.0], [89.0215, 54.0], [96.959297, 41.0], [96.968697, 817.0], [102.9478, 67.0], [102.954597, 40.0], [106.309097, 33.0], [107.663902, 31.0], [113.035103, 344.0], [114.055099, 184.0], [124.006599, 298.0], [138.979904, 62.0], [140.0112, 58.0], [146.938797, 50.0], [149.045898, 169.0], [160.961304, 159.0], [161.0952, 36.0], [174.955002, 157.0], [198.1241, 77.0], [203.082504, 67.0], [214.048203, 91.0], [240.190903, 36.0], [246.088593, 487.0], [247.091293, 44.0], [259.022705, 152.0], [261.041412, 164.0], [283.242401, 76.0], [284.124908, 139.0], [327.234009, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-methoxycarbonylpentanedioic acid (delta mass: 368.0703 Da; putative annotation: N/A; putative formula: C14H17N4O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_GE10_01_3049:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349541", "EXTRACTSCAN": "28002", "SCANS": "28002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbc-0961000000-d72829152a77db4bc2be"}, "peaks": [[70.117996, 15.0], [82.004799, 15.0], [89.310097, 19.0], [93.0336, 16.0], [99.007301, 57.0], [108.976196, 24.0], [113.026398, 23.0], [115.039703, 17.0], [119.048798, 277.0], [125.994904, 506.0], [127.003197, 542.0], [129.019699, 14.0], [130.043396, 15.0], [135.958298, 20.0], [141.0177, 999.0], [142.022095, 15.0], [142.998505, 18.0], [143.051102, 20.0], [145.030396, 65.0], [147.046707, 14.0], [157.066498, 65.0], [157.9814, 29.0], [159.029099, 61.0], [161.062805, 17.0], [163.038498, 814.0], [170.991898, 67.0], [173.060806, 82.0], [174.065506, 24.0], [177.048996, 77.0], [180.877502, 14.0], [185.006805, 15.0], [185.059799, 299.0], [189.003403, 639.0], [189.049301, 24.0], [190.005905, 18.0], [201.053604, 581.0], [202.054596, 22.0], [203.018204, 431.0], [203.057404, 14.0], [219.064499, 574.0], [220.070099, 34.0], [221.031097, 350.0], [229.050003, 724.0], [245.042297, 46.0], [247.062698, 15.0], [273.03949, 602.0], [274.042206, 28.0], [291.033112, 15.0], [335.041901, 345.0], [367.067505, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Formyl-2-hydroxy-3-methylbenzoic acid (delta mass: 44.0111 Da; putative annotation: N/A; putative formula: C2H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:4_Col_0h:scan:2852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349542", "EXTRACTSCAN": "28003", "SCANS": "28003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0920000000-0fb21dabe6fe666ab079"}, "peaks": [[99.007698, 10.0], [106.041496, 10.0], [107.049202, 86.0], [117.033798, 13.0], [129.018707, 26.0], [134.036804, 124.0], [135.044403, 999.0], [151.039505, 91.0], [179.034393, 82.0], [223.0242, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 57.3813 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:190314-NEG-SWATH-HL60-HEK_ValiMix:scan:24529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349543", "EXTRACTSCAN": "28004", "SCANS": "28004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0092400000-c01b04c0310d942e18ff"}, "peaks": [[110.903702, 14.0], [132.866592, 10.0], [135.921204, 10.0], [249.185104, 21.0], [265.114288, 44.0], [265.146606, 999.0], [266.1521, 179.0], [267.140198, 44.0], [267.150299, 22.0], [297.152191, 11.0], [297.15979, 54.0], [323.103485, 36.0], [333.140015, 16.0], [339.076904, 106.0], [341.073914, 25.0], [343.080414, 25.0], [349.109894, 75.0], [375.221588, 17.0], [376.721985, 34.0], [385.312012, 26.0], [389.288696, 44.0], [391.20929, 18.0], [395.056213, 35.0], [401.06839, 18.0], [401.163605, 107.0], [402.183289, 36.0], [403.179413, 27.0], [403.207214, 13.0], [403.277191, 53.0], [409.118591, 265.0], [409.21579, 27.0], [409.255615, 27.0], [410.113098, 27.0], [411.112305, 36.0], [411.284912, 36.0], [417.2724, 63.0], [418.297791, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 122.0732 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349544", "EXTRACTSCAN": "28005", "SCANS": "28005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9860000000-05a131990e934c7b1221"}, "peaks": [[57.033501, 434.0], [59.012798, 366.0], [71.012802, 143.0], [72.991997, 100.0], [73.028503, 213.0], [83.049202, 172.0], [85.028702, 193.0], [87.007797, 999.0], [87.044197, 303.0], [95.049103, 84.0], [97.028297, 87.0], [97.064796, 319.0], [99.043999, 193.0], [109.065102, 168.0], [111.007599, 89.0], [111.043999, 134.0], [111.080299, 90.0], [113.023697, 154.0], [113.059799, 130.0], [115.039001, 105.0], [123.0439, 118.0], [123.080597, 221.0], [125.059601, 246.0], [127.038902, 128.0], [127.075203, 89.0], [129.054199, 78.0], [135.080399, 106.0], [137.059692, 109.0], [139.039093, 86.0], [139.075699, 113.0], [143.070206, 88.0], [149.096405, 167.0], [151.075302, 127.0], [153.054703, 73.0], [153.090897, 92.0], [155.070206, 81.0], [167.070496, 116.0], [167.106598, 150.0], [175.111603, 72.0], [193.086304, 125.0], [193.122894, 169.0], [211.097305, 172.0], [211.132904, 251.0], [219.431198, 173.0], [237.111801, 194.0], [255.123398, 314.0], [281.102997, 179.0], [299.078003, 95.0], [299.113403, 957.0], [299.150085, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU112953 sec-Butylparaben|Sec-Butyl 4-hydroxybenzoate|butan-2-yl 4-hydroxybenzoate (delta mass: 75.0321 Da; putative annotation: N/A; putative formula: C2H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_C1_501:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349545", "EXTRACTSCAN": "28006", "SCANS": "28006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3490000000-5441722ea83d728853cd"}, "peaks": [[68.049896, 14.0], [92.026497, 59.0], [93.034401, 203.0], [95.013702, 58.0], [108.021698, 71.0], [121.029602, 25.0], [136.016602, 133.0], [137.024506, 325.0], [268.11911, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Phe (delta mass: 28.031 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-79_NEG:scan:792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349546", "EXTRACTSCAN": "28007", "SCANS": "28007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-1930000000-9f9aba42c243d5c14ae1"}, "peaks": [[67.3414, 70.0], [70.5924, 68.0], [71.126198, 56.0], [72.183403, 70.0], [76.4104, 59.0], [76.9562, 65.0], [77.961304, 60.0], [80.821899, 63.0], [90.684998, 63.0], [93.985298, 78.0], [101.8405, 67.0], [104.461304, 69.0], [106.982697, 64.0], [109.875801, 64.0], [110.468498, 61.0], [111.324799, 62.0], [115.087898, 999.0], [140.882904, 74.0], [144.386597, 80.0], [147.046097, 843.0], [150.018097, 172.0], [154.576599, 66.0], [164.071396, 641.0], [176.119293, 74.0], [183.743896, 67.0], [188.754303, 62.0], [191.001907, 62.0], [195.028503, 80.0], [195.813904, 73.0], [197.681702, 59.0], [206.270706, 61.0], [207.091904, 84.0], [217.094498, 128.0], [217.937195, 63.0], [219.067505, 77.0], [219.150604, 312.0], [226.824997, 68.0], [235.146896, 114.0], [235.298203, 62.0], [245.129593, 176.0], [247.184998, 63.0], [251.152603, 65.0], [258.62381, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 104.0839 Da; putative annotation: N/A; putative formula: CH8N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:3804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349547", "EXTRACTSCAN": "28008", "SCANS": "28008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l0-2930000000-ccc530a71f7f51150f98"}, "peaks": [[52.104198, 57.0], [53.5061, 46.0], [53.522701, 47.0], [56.631001, 70.0], [57.034801, 89.0], [58.2729, 50.0], [63.6222, 50.0], [64.226898, 50.0], [77.578697, 53.0], [84.082001, 141.0], [85.029602, 229.0], [94.733498, 47.0], [107.492401, 56.0], [110.024803, 124.0], [130.087402, 611.0], [134.180603, 53.0], [142.123795, 135.0], [152.108505, 68.0], [154.119705, 52.0], [167.304306, 51.0], [168.103302, 204.0], [168.129807, 53.0], [170.118607, 945.0], [170.126907, 90.0], [172.023804, 50.0], [196.098007, 386.0], [214.087799, 121.0], [214.108398, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrazolo[1,5-a]pyridine-2-carboxylic acid (delta mass: 2.8616 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.897000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_036:scan:4567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349548", "EXTRACTSCAN": "28009", "SCANS": "28009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-8cd58f4c5a2e8456bf2b"}, "peaks": [[65.614502, 67.0], [99.924004, 88.0], [107.971199, 73.0], [118.900803, 95.0], [119.536598, 68.0], [119.905899, 999.0], [119.9254, 154.0], [161.028, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Octylparaben (delta mass: 67.798 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE60:scan:5577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349549", "EXTRACTSCAN": "28010", "SCANS": "28010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ds-4910000000-4535dbb481ff00c283aa"}, "peaks": [[51.870399, 33.0], [60.929501, 38.0], [74.977699, 36.0], [76.584503, 37.0], [79.956902, 41.0], [81.727402, 36.0], [84.017097, 35.0], [84.990402, 67.0], [87.361801, 41.0], [89.421501, 33.0], [91.018898, 36.0], [93.034401, 302.0], [95.013702, 218.0], [96.100197, 34.0], [99.925598, 141.0], [100.524902, 34.0], [102.153, 34.0], [106.142601, 33.0], [107.241699, 35.0], [108.0215, 207.0], [112.985497, 999.0], [121.065804, 198.0], [135.421005, 45.0], [136.016495, 378.0], [137.0242, 152.0], [138.036102, 42.0], [151.180893, 35.0], [151.242905, 37.0], [176.452301, 31.0], [204.978607, 40.0], [208.2061, 166.0], [249.149094, 145.0], [301.552094, 38.0], [309.312592, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ACETATE (delta mass: 116.9585 Da; putative annotation: N/A; putative formula: H-1N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Final:scan:12314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349550", "EXTRACTSCAN": "28011", "SCANS": "28011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2590000000-6159760e69044cb8784e"}, "peaks": [[50.201801, 34.0], [50.9599, 32.0], [51.276699, 32.0], [54.455799, 35.0], [67.082199, 38.0], [67.772697, 40.0], [91.036499, 36.0], [99.061401, 38.0], [102.4021, 46.0], [108.286201, 42.0], [108.527, 43.0], [109.763, 44.0], [123.056999, 38.0], [124.558998, 47.0], [126.901299, 61.0], [128.816299, 43.0], [131.877594, 46.0], [146.930695, 51.0], [174.048798, 52.0], [180.785904, 45.0], [193.159897, 133.0], [198.795303, 51.0], [222.874496, 46.0], [247.024597, 999.0], [248.028595, 141.0], [256.405792, 48.0], [263.3591, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Skatole (delta mass: 14.8769 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "144.943000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_OCT_06538_neg:scan:8879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349551", "EXTRACTSCAN": "28012", "SCANS": "28012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-4900000000-5c2387c9349aa3a9d87c"}, "peaks": [[56.9631, 158.0], [65.294502, 108.0], [66.5653, 109.0], [70.638802, 110.0], [74.083397, 108.0], [75.158302, 108.0], [77.2547, 98.0], [77.364899, 108.0], [77.409401, 110.0], [77.448196, 108.0], [85.929802, 258.0], [87.925201, 175.0], [88.813698, 110.0], [100.933502, 198.0], [100.944298, 99.0], [100.9534, 999.0], [103.920097, 356.0], [115.920502, 885.0], [116.695396, 105.0], [116.964302, 115.0], [118.325798, 103.0], [119.888496, 105.0], [120.957603, 111.0], [130.070099, 122.0], [130.177704, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 325.1157 Da; putative annotation: N/A; putative formula: C15H19NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C1:scan:821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349552", "EXTRACTSCAN": "28013", "SCANS": "28013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9320000000-d9cf0b6e0cfd2e6b5de5"}, "peaks": [[50.866001, 75.0], [50.868801, 77.0], [58.0695, 86.0], [59.013199, 632.0], [61.100101, 87.0], [70.392502, 94.0], [71.013199, 563.0], [73.028801, 104.0], [85.029099, 117.0], [89.0242, 999.0], [93.405403, 101.0], [96.634201, 112.0], [97.028999, 160.0], [99.008598, 189.0], [101.024498, 294.0], [113.024597, 123.0], [125.024498, 585.0], [131.034698, 117.0], [138.548203, 112.0], [149.046097, 120.0], [162.906296, 103.0], [233.066696, 323.0], [271.786987, 112.0], [293.088715, 389.0], [329.259888, 128.0], [338.238403, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 104.1562 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:2195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349553", "EXTRACTSCAN": "28014", "SCANS": "28014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900120000-5f299cbbaa66a4dc6ec9"}, "peaks": [[71.013802, 16.0], [81.0345, 45.0], [83.050201, 281.0], [83.053299, 10.0], [89.0243, 16.0], [93.034599, 24.0], [101.024399, 14.0], [107.050201, 11.0], [109.029503, 114.0], [111.045197, 64.0], [112.985603, 12.0], [113.024498, 14.0], [121.029503, 999.0], [121.034698, 28.0], [121.037102, 20.0], [123.045197, 209.0], [137.024506, 217.0], [155.035004, 217.0], [161.0457, 11.0], [173.500793, 11.0], [179.056198, 13.0], [202.078796, 130.0], [202.095901, 30.0], [202.100494, 19.0], [405.119385, 187.0], [481.280792, 105.0], [527.156189, 382.0], [527.286377, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 626.3411 Da; putative annotation: (2E,6E,10E,14S)-14-((2-O-.beta.-D-Glucopyranosyl-.beta.-D-glucopyranosyl)oxy)-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoic acid; putative formula: C32H50O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "805.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349554", "EXTRACTSCAN": "28015", "SCANS": "28015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3900000000-2ed68dd7f85af6f40410"}, "peaks": [[59.012699, 266.0], [71.012703, 216.0], [73.028397, 58.0], [81.004303, 22.0], [83.012703, 50.0], [85.028297, 71.0], [87.0075, 31.0], [89.0233, 152.0], [99.007698, 93.0], [101.0233, 293.0], [103.038696, 22.0], [111.007698, 27.0], [111.027199, 19.0], [113.0233, 141.0], [119.033798, 74.0], [127.002602, 999.0], [131.033798, 23.0], [143.033997, 46.0], [157.013199, 319.0], [159.028793, 22.0], [161.044403, 112.0], [163.247498, 19.0], [169.123001, 17.0], [175.024002, 36.0], [179.054901, 28.0], [181.493607, 20.0], [209.497894, 17.0], [214.666107, 18.0], [221.065994, 44.0], [222.761795, 19.0], [230.395401, 17.0], [274.482605, 17.0], [292.998688, 19.0], [303.49649, 66.0], [303.5177, 36.0], [356.28891, 25.0], [467.299408, 36.0], [478.325287, 22.0], [573.964172, 19.0], [613.357727, 54.0], [629.615173, 24.0], [645.34967, 27.0], [770.627197, 19.0], [771.378906, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 534.3427 Da; putative annotation: N/A; putative formula: C29H42N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:1865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349555", "EXTRACTSCAN": "28016", "SCANS": "28016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-5669203000-7e33b02df1f71cf60d4a"}, "peaks": [[51.6455, 20.0], [52.4613, 21.0], [59.012699, 163.0], [69.502602, 22.0], [71.012604, 164.0], [85.378304, 20.0], [87.0075, 50.0], [89.023201, 215.0], [97.028603, 35.0], [101.0233, 258.0], [101.5243, 22.0], [110.302803, 20.0], [113.0233, 95.0], [119.033897, 96.0], [125.0233, 87.0], [143.034302, 48.0], [161.0448, 57.0], [179.055603, 50.0], [198.101105, 21.0], [235.082504, 119.0], [269.221191, 42.0], [269.249207, 652.0], [277.731812, 22.0], [305.088898, 34.0], [354.446289, 23.0], [395.613586, 23.0], [397.135986, 999.0], [404.867401, 21.0], [415.146698, 285.0], [583.665283, 25.0], [667.392395, 477.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 32.0619 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:1326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349556", "EXTRACTSCAN": "28017", "SCANS": "28017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5900000000-2b8f87a4e246c1d2d286"}, "peaks": [[57.033298, 13.0], [59.012501, 55.0], [67.017601, 54.0], [71.012604, 34.0], [71.048897, 22.0], [71.058601, 24.0], [72.991798, 485.0], [72.996002, 18.0], [73.028198, 73.0], [83.012604, 65.0], [83.048798, 39.0], [85.028297, 110.0], [99.007599, 50.0], [99.044197, 12.0], [101.023102, 79.0], [110.996201, 15.0], [111.007401, 999.0], [111.013496, 15.0], [112.227798, 10.0], [114.895401, 10.0], [115.038597, 38.0], [116.787804, 10.0], [125.059196, 19.0], [129.017899, 38.0], [143.033203, 56.0], [143.070007, 33.0], [143.656296, 11.0], [145.049194, 81.0], [154.997498, 133.0], [169.050095, 15.0], [173.007996, 133.0], [187.059998, 40.0], [191.841599, 11.0], [205.015198, 11.0], [205.0336, 19.0], [205.070908, 48.0], [205.087601, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epigallocatechin (delta mass: 117.0933 Da; putative annotation: N/A; putative formula: C9H11NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:5353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349557", "EXTRACTSCAN": "28018", "SCANS": "28018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-2922000000-c084e812c0206783afcd"}, "peaks": [[55.442299, 42.0], [56.675301, 42.0], [74.0242, 215.0], [80.413399, 59.0], [85.071198, 50.0], [86.024399, 125.0], [87.739998, 51.0], [91.914299, 86.0], [97.040604, 113.0], [99.056198, 94.0], [100.003899, 77.0], [105.996696, 162.0], [111.019997, 102.0], [125.274902, 62.0], [128.035294, 999.0], [130.927704, 60.0], [131.5056, 52.0], [141.030594, 71.0], [143.046097, 791.0], [146.046204, 81.0], [153.018402, 57.0], [153.066895, 99.0], [157.740906, 59.0], [160.007599, 88.0], [169.061493, 64.0], [175.018005, 240.0], [179.046204, 334.0], [185.057007, 60.0], [197.056702, 146.0], [203.0345, 56.0], [210.088501, 84.0], [231.029907, 56.0], [242.540604, 56.0], [254.0784, 154.0], [269.017914, 55.0], [272.088715, 332.0], [272.942291, 60.0], [283.073608, 63.0], [304.060699, 566.0], [305.064514, 94.0], [321.062592, 102.0], [322.348511, 63.0], [346.470001, 57.0], [371.364502, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 515.4575 Da; putative annotation: N/A; putative formula: C31H57N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349558", "EXTRACTSCAN": "28019", "SCANS": "28019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9520000000-396122cfd9b91770f2df"}, "peaks": [[50.364101, 53.0], [51.721401, 53.0], [54.1931, 54.0], [59.012798, 461.0], [60.063301, 58.0], [61.048, 49.0], [68.043297, 58.0], [68.232903, 70.0], [71.012802, 706.0], [72.991997, 159.0], [74.218498, 61.0], [74.227402, 61.0], [75.007599, 219.0], [76.261902, 60.0], [76.585403, 58.0], [77.530701, 64.0], [79.848701, 61.0], [81.089996, 57.0], [83.013, 72.0], [85.028503, 530.0], [87.007896, 293.0], [89.023499, 178.0], [89.095299, 74.0], [95.012703, 127.0], [99.007797, 144.0], [111.080597, 147.0], [113.023499, 999.0], [117.379799, 58.0], [131.034195, 78.0], [171.102097, 78.0], [172.097305, 878.0], [175.023697, 75.0], [187.096497, 65.0], [193.034897, 53.0], [211.623001, 148.0], [215.092102, 149.0], [230.924896, 64.0], [253.092606, 156.0], [255.233398, 712.0], [332.850098, 55.0], [356.08609, 66.0], [433.2005, 53.0], [481.773712, 59.0], [690.480591, 346.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-demethylbarbatic acid (delta mass: 413.2208 Da; putative annotation: N/A; putative formula: C16H37N3O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "758.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3025:scan:437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349559", "EXTRACTSCAN": "28020", "SCANS": "28020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-0412b75b1118ef066245"}, "peaks": [[89.806602, 13.0], [118.066498, 34.0], [119.052696, 58.0], [128.904907, 13.0], [137.063293, 133.0], [138.058395, 18.0], [161.147003, 23.0], [163.038696, 177.0], [181.049896, 999.0], [182.056, 13.0], [235.129898, 24.0], [345.102386, 62.0], [389.074005, 15.0], [412.184601, 15.0], [468.971588, 13.0], [525.015625, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 14.0157 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_QC_02:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349560", "EXTRACTSCAN": "28021", "SCANS": "28021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-9200000000-6e94677ec1e3b02c412f"}, "peaks": [[55.017399, 196.0], [59.014198, 999.0], [71.0131, 786.0], [73.030403, 515.0], [79.957497, 742.0], [83.014, 103.0], [85.029297, 330.0], [89.022102, 320.0], [101.024101, 341.0], [103.039703, 153.0], [108.046997, 39.0], [133.049698, 87.0], [165.022903, 266.0], [165.076508, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Skatole (delta mass: 505.2806 Da; putative annotation: N/A; putative formula: C24H44NO8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.347000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Final:scan:14442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349561", "EXTRACTSCAN": "28022", "SCANS": "28022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc0-2900010000-859f7a5b6d7f6bb4c880"}, "peaks": [[51.7925, 60.0], [55.396099, 58.0], [61.1213, 65.0], [62.269402, 63.0], [74.118797, 60.0], [78.346001, 75.0], [81.469498, 62.0], [81.590897, 64.0], [91.914703, 231.0], [100.933403, 578.0], [101.933502, 97.0], [104.067001, 70.0], [112.057098, 68.0], [115.920502, 999.0], [116.920898, 89.0], [130.694305, 73.0], [130.944, 699.0], [153.176102, 87.0], [153.5159, 65.0], [174.834, 71.0], [186.110596, 74.0], [279.929993, 77.0], [393.463013, 83.0], [413.311188, 82.0], [518.482788, 81.0], [522.368225, 80.0], [550.404785, 87.0], [553.047424, 82.0], [563.663879, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 192.0421 Da; putative annotation: N/A; putative formula: C10H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105LM_SKWA-24-3-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run220:scan:2657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349562", "EXTRACTSCAN": "28023", "SCANS": "28023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0900011000-0ec6d9a5ac495f33f673"}, "peaks": [[83.050102, 174.0], [93.0345, 81.0], [109.029503, 81.0], [111.045197, 219.0], [117.034599, 220.0], [119.050301, 126.0], [121.029503, 378.0], [123.045197, 147.0], [131.071503, 19.0], [133.029602, 10.0], [137.024506, 64.0], [145.029602, 999.0], [147.921295, 12.0], [155.035004, 120.0], [157.065903, 18.0], [163.040207, 85.0], [202.078796, 126.0], [202.096497, 10.0], [202.100998, 14.0], [289.072113, 18.0], [405.118988, 37.0], [411.108398, 78.0], [413.124115, 127.0], [527.155518, 107.0], [533.14502, 10.0], [535.160522, 185.0], [551.155579, 225.0], [673.191711, 475.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Benzyl-3-hydroxy-2-(4-hydroxyphenyl)-2H-furan-5-one (delta mass: 282.0894 Da; putative annotation: N/A; putative formula: C10H22N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_RA9_01_8259:scan:405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349563", "EXTRACTSCAN": "28024", "SCANS": "28024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-8013f25d4e2e7c04f56a"}, "peaks": [[93.0336, 34.0], [115.054901, 11.0], [143.049698, 330.0], [145.031204, 16.0], [159.042206, 12.0], [207.081802, 38.0], [209.098495, 36.0], [218.073105, 11.0], [219.081406, 121.0], [222.065598, 14.0], [235.077499, 32.0], [237.092804, 999.0], [253.088303, 20.0], [255.1035, 191.0], [281.081604, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 356.2926 Da; putative annotation: N/A; putative formula: C21H40O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:12329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349564", "EXTRACTSCAN": "28025", "SCANS": "28025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9400001000-b20f538e14a84a934d2a"}, "peaks": [[52.131802, 109.0], [55.351398, 115.0], [59.013199, 999.0], [71.011497, 163.0], [71.013199, 971.0], [73.0289, 486.0], [73.072304, 109.0], [74.9487, 104.0], [81.252197, 108.0], [83.363297, 115.0], [85.029099, 369.0], [86.184402, 119.0], [87.659203, 121.0], [89.024101, 469.0], [91.914001, 248.0], [95.013603, 146.0], [101.024101, 782.0], [111.008598, 161.0], [112.985603, 290.0], [113.0243, 359.0], [115.572701, 134.0], [121.2407, 120.0], [129.692596, 124.0], [131.0569, 128.0], [169.014008, 153.0], [177.1586, 132.0], [187.002197, 117.0], [227.717697, 129.0], [283.97641, 163.0], [290.735291, 138.0], [325.10849, 143.0], [360.836212, 146.0], [616.709229, 163.0], [653.410583, 312.0], [660.807495, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 728.4187 Da; putative annotation: N/A; putative formula: C47H56N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "907.475000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G2_248:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349565", "EXTRACTSCAN": "28026", "SCANS": "28026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9500600000-e4e02d503773e6ae6c86"}, "peaks": [[50.361, 49.0], [55.0182, 22.0], [57.048801, 26.0], [59.0103, 42.0], [59.0131, 471.0], [71.013199, 236.0], [72.9925, 29.0], [73.028702, 59.0], [83.013397, 58.0], [85.028999, 121.0], [89.024101, 268.0], [101.024101, 345.0], [113.017197, 23.0], [113.023903, 140.0], [119.035004, 165.0], [124.711098, 31.0], [149.460007, 27.0], [161.045898, 34.0], [179.055893, 66.0], [291.181793, 112.0], [372.735809, 31.0], [453.233612, 999.0], [513.984985, 31.0], [652.698425, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 324.6775 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.702000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-4b-SA3-CC:scan:7602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349566", "EXTRACTSCAN": "28027", "SCANS": "28027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imr-9800100000-dd5f5c93a0c5ab69a486"}, "peaks": [[59.0121, 132.0], [62.8769, 98.0], [70.543999, 103.0], [72.991501, 474.0], [75.007202, 669.0], [78.3834, 95.0], [80.285896, 92.0], [85.028, 368.0], [92.110199, 359.0], [95.012299, 145.0], [100.986603, 493.0], [101.023399, 149.0], [103.002296, 284.0], [113.023003, 999.0], [116.981598, 134.0], [174.231598, 112.0], [175.023605, 191.0], [294.760712, 144.0], [338.176086, 118.0], [404.00061, 113.0], [424.507294, 125.0], [439.319885, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 321.2091 Da; putative annotation: N/A; putative formula: C22H27NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:6123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349567", "EXTRACTSCAN": "28028", "SCANS": "28028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9107500000-38a330a1624f723dd6c5"}, "peaks": [[54.028801, 25.0], [59.012501, 57.0], [68.996597, 11.0], [69.135498, 68.0], [71.012604, 11.0], [72.991798, 45.0], [75.007401, 999.0], [75.011398, 13.0], [94.028297, 18.0], [96.779099, 31.0], [105.069099, 12.0], [108.043701, 17.0], [122.022697, 20.0], [122.059303, 12.0], [136.038803, 13.0], [146.022903, 12.0], [158.059006, 12.0], [160.038406, 13.0], [180.065201, 13.0], [188.069901, 20.0], [207.029297, 18.0], [290.118103, 21.0], [311.200592, 18.0], [320.200409, 25.0], [321.184814, 28.0], [324.233704, 13.0], [326.1828, 17.0], [334.14389, 23.0], [334.215607, 15.0], [338.212097, 63.0], [348.196503, 192.0], [350.209106, 11.0], [352.228607, 14.0], [362.212494, 23.0], [364.191101, 111.0], [366.205994, 46.0], [380.221588, 39.0], [382.237701, 11.0], [392.173798, 16.0], [392.223297, 274.0], [398.168488, 75.0], [408.219086, 12.0], [410.233704, 251.0], [418.294495, 17.0], [436.209198, 18.0], [442.259094, 11.0], [454.221405, 14.0], [468.235504, 34.0], [486.247498, 462.0], [486.328491, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ile-Ile (delta mass: 41.9904 Da; putative annotation: N/A; putative formula: C5H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:50_b2t4_Nrp:scan:2189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349568", "EXTRACTSCAN": "28029", "SCANS": "28029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0910000000-84bd256b9838b40be261"}, "peaks": [[58.0289, 33.0], [82.065102, 22.0], [88.039497, 54.0], [112.076202, 12.0], [116.070702, 35.0], [126.091698, 17.0], [129.102493, 12.0], [130.086594, 999.0], [154.050095, 48.0], [154.086807, 173.0], [157.133896, 39.0], [168.065598, 16.0], [170.083801, 18.0], [171.092499, 84.0], [182.154495, 32.0], [183.150604, 14.0], [185.165695, 18.0], [196.134094, 13.0], [199.181305, 795.0], [223.145004, 11.0], [241.192703, 70.0], [243.171402, 54.0], [285.147797, 22.0], [285.182587, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 224.105 Da; putative annotation: N/A; putative formula: C12H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H3:scan:902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349569", "EXTRACTSCAN": "28030", "SCANS": "28030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2900000000-c0dce8755b88e0ed01e7"}, "peaks": [[53.678799, 51.0], [57.179798, 62.0], [59.013302, 287.0], [71.013397, 125.0], [79.280098, 53.0], [82.105499, 55.0], [89.024002, 300.0], [96.395897, 60.0], [97.1716, 56.0], [101.024597, 174.0], [113.0242, 82.0], [118.924202, 66.0], [123.008797, 103.0], [124.016602, 402.0], [125.024597, 88.0], [131.035095, 170.0], [137.097504, 222.0], [138.032898, 98.0], [139.0401, 999.0], [149.045502, 117.0], [160.034393, 60.0], [161.097, 92.0], [163.076797, 152.0], [179.108902, 93.0], [181.049393, 65.0], [181.087601, 174.0], [183.029999, 61.0], [191.056396, 72.0], [223.098297, 69.0], [364.681702, 60.0], [377.577393, 64.0], [405.97229, 74.0], [487.039398, 59.0], [525.198975, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 124.0882 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349570", "EXTRACTSCAN": "28031", "SCANS": "28031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0190100000-b9baead2bbbae898bf58"}, "peaks": [[59.016201, 47.0], [71.014198, 51.0], [77.043602, 36.0], [85.030098, 28.0], [95.014099, 39.0], [101.025803, 51.0], [111.083504, 43.0], [121.029404, 78.0], [138.074493, 24.0], [139.0793, 60.0], [141.0914, 72.0], [147.048294, 25.0], [201.124496, 144.0], [219.1371, 612.0], [220.142899, 30.0], [245.122803, 79.0], [263.128296, 999.0], [264.138397, 58.0], [265.0755, 16.0], [279.109406, 51.0], [425.189606, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 278.0782 Da; putative annotation: N/A; putative formula: C8H15N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349571", "EXTRACTSCAN": "28032", "SCANS": "28032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5922000000-290c93eb73dcaa0228e0"}, "peaks": [[55.017502, 35.0], [59.012501, 142.0], [71.012398, 174.0], [72.991501, 49.0], [73.028, 33.0], [75.007301, 999.0], [85.028, 95.0], [87.007401, 166.0], [89.022903, 159.0], [101.023003, 111.0], [111.007401, 19.0], [113.023102, 85.0], [117.033096, 34.0], [119.033798, 81.0], [129.018402, 59.0], [134.035995, 336.0], [134.046295, 17.0], [135.043594, 50.0], [147.028793, 79.0], [148.0513, 23.0], [149.059692, 93.0], [160.015198, 182.0], [161.023102, 118.0], [161.044495, 37.0], [173.059906, 35.0], [175.023499, 24.0], [175.038895, 567.0], [176.046402, 93.0], [177.055099, 19.0], [178.024902, 51.0], [179.034195, 84.0], [191.070404, 246.0], [193.031601, 25.0], [193.049606, 673.0], [194.054306, 18.0], [205.049393, 26.0], [207.065598, 76.0], [217.049103, 24.0], [220.037506, 27.0], [221.0448, 19.0], [235.060501, 520.0], [251.055603, 26.0], [265.071289, 112.0], [281.065704, 33.0], [291.072601, 19.0], [295.081604, 155.0], [309.082306, 78.0], [327.092712, 639.0], [397.111389, 18.0], [503.135986, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 46.003 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.966000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_CordSerum:scan:1469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349572", "EXTRACTSCAN": "28033", "SCANS": "28033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-3960000000-d06e4161724ac6b5840b"}, "peaks": [[51.6875, 95.0], [54.877899, 95.0], [55.311798, 119.0], [84.134399, 111.0], [98.024696, 181.0], [103.920502, 232.0], [115.920502, 133.0], [116.928398, 203.0], [139.980804, 123.0], [183.9702, 999.0], [227.960098, 160.0], [229.975006, 181.0], [245.971298, 490.0], [259.949799, 310.0], [273.966797, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-Methoxytoluene (delta mass: 91.9925 Da; putative annotation: N/A; putative formula: C4HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.048000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_SB300:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349573", "EXTRACTSCAN": "28034", "SCANS": "28034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsj-1980000000-5cbcb12c12acc97c8eb1"}, "peaks": [[57.976398, 44.0], [59.0144, 126.0], [73.012199, 85.0], [83.0494, 46.0], [95.0504, 118.0], [103.022903, 44.0], [103.034302, 44.0], [109.066597, 104.0], [110.037102, 45.0], [111.047897, 105.0], [115.020897, 176.0], [121.030197, 47.0], [122.040298, 47.0], [123.006104, 71.0], [127.0261, 48.0], [131.063797, 65.0], [135.045197, 100.0], [139.042206, 472.0], [141.000397, 127.0], [145.031403, 112.0], [151.040497, 61.0], [153.060303, 106.0], [155.017899, 71.0], [155.067703, 62.0], [163.039597, 64.0], [163.060303, 91.0], [165.056702, 165.0], [168.055801, 139.0], [169.046402, 214.0], [172.0215, 94.0], [173.026901, 132.0], [175.015793, 57.0], [181.053406, 125.0], [185.029404, 117.0], [185.154602, 136.0], [187.045593, 59.0], [197.026093, 60.0], [199.171799, 81.0], [201.019699, 101.0], [202.022995, 102.0], [202.038406, 91.0], [203.036606, 519.0], [211.058807, 311.0], [212.068207, 52.0], [215.033707, 147.0], [229.020294, 216.0], [230.023407, 999.0], [230.065094, 87.0], [245.048294, 600.0], [245.084396, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .gamma.-L-Glutamyl-L-alanine (delta mass: 58.0379 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2hi_neg:scan:19664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349574", "EXTRACTSCAN": "28035", "SCANS": "28035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1920000000-b38f5fb74221d7aa0050"}, "peaks": [[53.837898, 53.0], [59.990002, 52.0], [61.261002, 68.0], [66.709503, 48.0], [125.021698, 62.0], [128.033401, 999.0], [146.079895, 487.0], [149.932297, 61.0], [161.524506, 63.0], [199.062698, 62.0], [213.120605, 143.0], [239.100296, 119.0], [257.110199, 164.0], [258.04071, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 70.0821 Da; putative annotation: N/A; putative formula: C5H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_14-03:scan:2541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349575", "EXTRACTSCAN": "28036", "SCANS": "28036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-7910000000-762ed777b4068da44fec"}, "peaks": [[51.639702, 63.0], [51.6637, 63.0], [53.184502, 66.0], [57.2197, 57.0], [62.032101, 68.0], [69.067802, 67.0], [69.919403, 67.0], [91.911797, 148.0], [95.120697, 81.0], [95.5494, 81.0], [97.491302, 91.0], [99.925697, 705.0], [100.933601, 191.0], [106.452797, 81.0], [113.834801, 75.0], [115.158501, 64.0], [115.920898, 145.0], [116.928703, 999.0], [117.928802, 93.0], [164.646805, 74.0], [190.922302, 75.0], [202.136093, 76.0], [219.223907, 80.0], [291.789307, 81.0], [407.190704, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381180-01!3-[5-(3,5-dihydroxydecanoyloxy)-3-hydroxydecanoyl]oxy-5-hydroxydecanoic acid (delta mass: 246.1519 Da; putative annotation: N/A; putative formula: C18H18N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C12_GC12_01_3122:scan:541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349576", "EXTRACTSCAN": "28037", "SCANS": "28037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0291000000-01a0d1ab3a2bb54cbc87"}, "peaks": [[74.858902, 48.0], [88.838402, 32.0], [143.112, 77.0], [185.114197, 172.0], [203.128006, 999.0], [353.237701, 67.0], [371.234589, 56.0], [389.252289, 29.0], [415.066589, 31.0], [557.370728, 51.0], [575.370178, 51.0], [616.982117, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 62.9294 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ha:scan:631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349577", "EXTRACTSCAN": "28038", "SCANS": "28038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0950000000-7efd5e3c55620fbdd9c0"}, "peaks": [[59.013, 33.0], [74.024101, 85.0], [79.957001, 13.0], [96.959801, 53.0], [97.065697, 12.0], [101.024498, 13.0], [102.948601, 85.0], [111.008698, 27.0], [113.060997, 11.0], [115.040001, 29.0], [128.035095, 10.0], [135.045303, 254.0], [146.037094, 12.0], [146.938797, 112.0], [154.980698, 13.0], [154.992905, 62.0], [158.061401, 24.0], [164.048096, 12.0], [166.980499, 10.0], [168.996201, 51.0], [171.011093, 13.0], [174.998505, 70.0], [178.051804, 50.0], [179.035095, 999.0], [179.069702, 85.0], [179.108597, 24.0], [180.039398, 50.0], [180.0672, 41.0], [181.086807, 11.0], [184.040207, 71.0], [191.018997, 11.0], [197.118698, 36.0], [203.002197, 10.0], [212.985901, 133.0], [215.001404, 736.0], [215.081802, 12.0], [215.129395, 25.0], [216.004807, 35.0], [241.1091, 37.0], [258.13681, 25.0], [258.991608, 161.0], [259.024597, 18.0], [259.1185, 125.0], [259.154297, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 111.1028 Da; putative annotation: N/A; putative formula: C7H13N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:6302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349578", "EXTRACTSCAN": "28039", "SCANS": "28039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7890000000-a8ea4a0de0ad6120594f"}, "peaks": [[57.0331, 29.0], [59.012402, 352.0], [61.9869, 33.0], [71.012299, 83.0], [72.991699, 23.0], [73.027901, 83.0], [74.023201, 752.0], [74.962601, 24.0], [75.007103, 105.0], [85.0224, 27.0], [85.028, 407.0], [87.007004, 45.0], [89.022797, 34.0], [95.012199, 137.0], [96.968002, 25.0], [99.007103, 139.0], [101.518501, 23.0], [103.001999, 83.0], [110.939301, 536.0], [111.007797, 26.0], [113.022697, 999.0], [115.001503, 28.0], [116.927696, 26.0], [117.017502, 63.0], [124.005798, 154.0], [129.0177, 56.0], [131.080399, 28.0], [148.956604, 86.0], [167.105698, 129.0], [175.023193, 182.0], [183.911606, 69.0], [194.080307, 84.0], [203.989105, 39.0], [204.026794, 38.0], [207.911407, 305.0], [208.919205, 37.0], [211.095703, 129.0], [212.091003, 516.0], [212.113098, 38.0], [221.210098, 40.0], [224.127594, 44.0], [225.921997, 209.0], [227.022003, 28.0], [228.122604, 81.0], [241.073303, 25.0], [243.932297, 127.0], [267.932495, 92.0], [285.943604, 97.0], [286.127686, 922.0], [286.17041, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 318.2559 Da; putative annotation: N/A; putative formula: C21H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN06_NEGATIVE:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349579", "EXTRACTSCAN": "28040", "SCANS": "28040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ko-9204500000-af7f6b3c72a7ef51dcbc"}, "peaks": [[51.821602, 39.0], [57.033298, 92.0], [59.012501, 178.0], [71.012497, 161.0], [75.007301, 469.0], [79.877899, 49.0], [83.012604, 59.0], [85.027901, 523.0], [91.793198, 58.0], [95.012398, 102.0], [99.007301, 68.0], [113.0233, 358.0], [142.678299, 64.0], [173.531204, 54.0], [175.023895, 65.0], [208.876007, 47.0], [235.982697, 52.0], [305.4375, 52.0], [317.2117, 711.0], [344.630707, 49.0], [493.283295, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 73.0134 Da; putative annotation: N/A; putative formula: C2H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000poole_4_01_14268:scan:1825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349580", "EXTRACTSCAN": "28041", "SCANS": "28041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9410000000-72bf8afac7c86b2c055f"}, "peaks": [[41.5019, 111.0], [41.997299, 314.0], [44.9977, 94.0], [57.0345, 93.0], [59.0135, 695.0], [65.014801, 98.0], [70.012199, 132.0], [71.013397, 690.0], [71.148499, 59.0], [78.9189, 120.0], [80.965698, 456.0], [89.023697, 999.0], [91.055702, 111.0], [96.959999, 132.0], [99.926498, 66.0], [99.985001, 167.0], [100.040497, 71.0], [100.926003, 73.0], [101.024002, 57.0], [108.0457, 73.0], [121.0298, 103.0], [126.011299, 101.0], [126.904701, 73.0], [129.021103, 89.0], [130.925797, 123.0], [132.047501, 86.0], [136.0401, 79.0], [140.9785, 61.0], [141.021896, 73.0], [149.027893, 83.0], [149.045502, 135.0], [156.945007, 64.0], [157.040207, 106.0], [164.086594, 59.0], [167.059601, 74.0], [173.048706, 76.0], [174.952103, 88.0], [179.018997, 108.0], [179.039993, 69.0], [187.023895, 83.0], [193.0961, 73.0], [194.091797, 64.0], [195.033493, 89.0], [196.132294, 61.0], [220.765305, 88.0], [221.0522, 64.0], [221.152206, 108.0], [221.180496, 93.0], [222.044601, 86.0], [222.079605, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 246.1101 Da; putative annotation: N/A; putative formula: C11H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A7_Peach_Peach1:scan:813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349581", "EXTRACTSCAN": "28042", "SCANS": "28042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0feb-6942000000-e8bcacd6f010bf42bbed"}, "peaks": [[55.018002, 20.0], [57.033901, 26.0], [59.010601, 14.0], [59.013302, 302.0], [60.0144, 15.0], [68.995003, 33.0], [69.044998, 20.0], [71.013199, 379.0], [71.677299, 13.0], [73.028702, 192.0], [78.958603, 23.0], [81.949997, 16.0], [83.013603, 84.0], [85.028999, 219.0], [87.0084, 36.0], [89.0243, 91.0], [96.9562, 20.0], [97.029602, 25.0], [99.008499, 40.0], [101.024399, 533.0], [101.060898, 262.0], [112.986, 74.0], [113.024498, 172.0], [113.061203, 24.0], [115.076401, 349.0], [119.035004, 27.0], [125.061501, 63.0], [125.097298, 264.0], [126.101402, 91.0], [129.018707, 20.0], [131.035294, 26.0], [143.070999, 39.0], [159.030197, 39.0], [161.046494, 147.0], [163.061996, 20.0], [181.072006, 175.0], [199.216507, 19.0], [201.111801, 149.0], [202.117599, 83.0], [249.134003, 999.0], [249.160706, 31.0], [297.918488, 19.0], [325.114807, 41.0], [343.122589, 28.0], [381.173492, 662.0], [427.187195, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 620.2501 Da; putative annotation: N/A; putative formula: C34H44N4O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349582", "EXTRACTSCAN": "28043", "SCANS": "28043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9420000000-2c94fb61a5fd95735eb3"}, "peaks": [[50.686401, 90.0], [51.749699, 82.0], [53.380901, 74.0], [54.207298, 74.0], [59.014099, 999.0], [71.014099, 392.0], [73.0299, 558.0], [83.014297, 97.0], [89.024902, 390.0], [99.179497, 78.0], [101.024902, 681.0], [110.854897, 84.0], [113.025299, 227.0], [114.636902, 76.0], [119.035896, 161.0], [161.046997, 110.0], [179.057602, 113.0], [205.125107, 256.0], [249.115097, 183.0], [271.09491, 104.0], [276.249115, 84.0], [286.892914, 92.0], [451.154999, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 553.4776 Da; putative annotation: N/A; putative formula: C37H64NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "732.534000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096989_n:scan:2673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349583", "EXTRACTSCAN": "28044", "SCANS": "28044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9701200000-5b6dc90b5eb3b91e6a08"}, "peaks": [[54.439499, 127.0], [59.012299, 999.0], [71.0121, 531.0], [73.145897, 130.0], [85.027901, 220.0], [86.312599, 143.0], [89.022903, 959.0], [101.022697, 548.0], [102.208199, 150.0], [112.9842, 372.0], [113.022697, 354.0], [119.033501, 619.0], [122.498596, 153.0], [138.835495, 142.0], [169.621597, 165.0], [179.054993, 174.0], [239.810898, 143.0], [337.348206, 442.0], [438.396515, 718.0], [461.924896, 176.0], [507.008087, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 27.0211 Da; putative annotation: N/A; putative formula: HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_100_tech2-neg:scan:20938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349584", "EXTRACTSCAN": "28045", "SCANS": "28045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0900000000-eff4488fb8241c032c0e"}, "peaks": [[99.052101, 31.0], [115.172401, 106.0], [124.9356, 76.0], [126.346001, 16.0], [129.053497, 56.0], [132.5755, 34.0], [133.181107, 28.0], [136.995193, 20.0], [139.029404, 19.0], [140.001907, 73.0], [151.116302, 68.0], [153.056503, 999.0], [154.076797, 93.0], [154.775208, 49.0], [167.044205, 41.0], [168.990799, 39.0], [170.035507, 160.0], [178.082397, 58.0], [179.127502, 169.0], [180.052704, 28.0], [181.123703, 145.0], [182.107803, 153.0], [197.179993, 794.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(18:1_16:0) - (2-aminoethoxy)[2-(hexadecanoyloxy)-3-[octadec-11-enoyloxy]propoxy]phosphinic acid (delta mass: 760.8534 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1477.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DG1-1:scan:4014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349585", "EXTRACTSCAN": "28046", "SCANS": "28046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000100-28de20cd0a9b61fdd555"}, "peaks": [[204.176605, 23.0], [213.077103, 22.0], [249.583496, 22.0], [253.217499, 135.0], [254.220993, 37.0], [255.233597, 178.0], [256.236908, 28.0], [281.249115, 999.0], [282.251801, 349.0], [283.256287, 37.0], [283.264008, 81.0], [284.267303, 23.0], [290.088593, 30.0], [334.123993, 20.0], [357.091492, 21.0], [446.961792, 25.0], [452.276398, 33.0], [498.585999, 22.0], [687.546204, 35.0], [699.288025, 27.0], [700.530518, 27.0], [716.52533, 144.0], [717.529114, 99.0], [744.552979, 32.0], [745.557373, 25.0], [943.573975, 25.0], [961.868103, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3H-Benzo[e]indole-2-carboxylic acid (delta mass: 24.9686 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:5756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349586", "EXTRACTSCAN": "28047", "SCANS": "28047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-2bff6512b4860636aab9"}, "peaks": [[55.1031, 20.0], [57.5186, 21.0], [80.472099, 26.0], [84.6623, 29.0], [87.5495, 26.0], [96.146004, 30.0], [119.050003, 31.0], [135.045197, 55.0], [144.221405, 28.0], [146.717102, 28.0], [163.039795, 315.0], [164.043503, 62.0], [165.055603, 168.0], [173.024506, 60.0], [179.348999, 28.0], [191.034698, 999.0], [192.030197, 30.0], [192.0383, 119.0], [209.046005, 33.0], [226.851395, 26.0], [235.024796, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Val-Leu (delta mass: 71.9848 Da; putative annotation: N/A; putative formula: C2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:2894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349587", "EXTRACTSCAN": "28048", "SCANS": "28048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1920000000-296bca4a3b81d7a2ad35"}, "peaks": [[63.943298, 10.0], [71.012604, 19.0], [73.039398, 64.0], [74.023499, 20.0], [84.007896, 16.0], [86.023499, 15.0], [87.055099, 11.0], [88.0392, 41.0], [91.8004, 13.0], [101.034302, 36.0], [114.055, 16.0], [115.002602, 11.0], [116.070702, 24.0], [125.070999, 17.0], [126.055099, 16.0], [127.0868, 23.0], [128.034195, 38.0], [129.102402, 22.0], [130.086304, 999.0], [138.054993, 51.0], [140.070602, 14.0], [143.045105, 10.0], [143.118103, 19.0], [155.081497, 87.0], [168.089798, 16.0], [169.097504, 11.0], [183.076401, 26.0], [185.165207, 305.0], [197.128601, 10.0], [199.108398, 16.0], [211.144196, 23.0], [229.155701, 105.0], [238.156006, 21.0], [241.1194, 11.0], [242.187103, 192.0], [256.167511, 11.0], [270.181885, 19.0], [286.177399, 188.0], [314.171997, 106.0], [330.20401, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 106.0992 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_111:scan:2095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349588", "EXTRACTSCAN": "28049", "SCANS": "28049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0001900000-59d69617e7db310c5ee0"}, "peaks": [[199.216797, 12.0], [221.199203, 17.0], [282.982605, 14.0], [285.353088, 26.0], [289.223297, 14.0], [309.479889, 12.0], [311.063202, 16.0], [315.377014, 49.0], [320.895905, 12.0], [323.002106, 11.0], [325.26001, 14.0], [327.251892, 20.0], [331.238892, 14.0], [340.938385, 25.0], [343.308411, 34.0], [345.189301, 14.0], [358.667908, 22.0], [359.21521, 44.0], [361.199493, 11.0], [363.139191, 12.0], [371.168701, 18.0], [373.362091, 19.0], [375.021912, 17.0], [377.232605, 15.0], [385.089386, 64.0], [386.914215, 32.0], [393.213196, 18.0], [401.259399, 11.0], [403.197296, 199.0], [411.077515, 55.0], [415.147797, 58.0], [417.245697, 24.0], [419.2258, 32.0], [429.124207, 275.0], [431.198212, 19.0], [432.958008, 17.0], [445.129486, 63.0], [447.190002, 999.0], [448.042511, 23.0], [453.096313, 49.0], [455.006012, 127.0], [459.109192, 113.0], [468.662415, 11.0], [473.143402, 504.0], [474.478912, 11.0], [482.525299, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 6.9931 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "115.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_retest_neg_Mix_50:scan:7919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349589", "EXTRACTSCAN": "28050", "SCANS": "28050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-c6ead848529ce1131268"}, "peaks": [[53.379299, 64.0], [59.012402, 76.0], [71.048698, 309.0], [73.0392, 999.0], [84.100403, 63.0], [96.3983, 69.0], [100.033401, 68.0], [108.048698, 66.0], [114.947899, 88.0], [115.0392, 187.0], [115.0755, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 648.2129 Da; putative annotation: Laminaritetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098397_n:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349590", "EXTRACTSCAN": "28051", "SCANS": "28051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9500000000-efc01e075264bbce042e"}, "peaks": [[54.435699, 59.0], [55.785999, 59.0], [59.012402, 86.0], [59.810799, 68.0], [63.390202, 60.0], [64.488899, 65.0], [71.012299, 157.0], [72.875397, 70.0], [73.028, 72.0], [87.0075, 75.0], [89.022903, 258.0], [96.958702, 999.0], [99.007202, 75.0], [101.023201, 215.0], [103.4916, 71.0], [107.189903, 71.0], [113.022797, 229.0], [118.1651, 77.0], [119.033897, 82.0], [139.607498, 81.0], [143.034393, 98.0], [159.097595, 75.0], [161.044601, 183.0], [179.054901, 174.0], [210.682999, 69.0], [235.341904, 67.0], [330.075287, 87.0], [623.132812, 80.0], [661.30719, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 534.358 Da; putative annotation: N/A; putative formula: C25H46N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.404000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349591", "EXTRACTSCAN": "28052", "SCANS": "28052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3500009000-63da1ba21eb15232a11c"}, "peaks": [[54.3591, 16.0], [59.0126, 33.0], [68.994301, 15.0], [69.2286, 14.0], [69.7687, 13.0], [71.012604, 174.0], [73.028198, 68.0], [85.028198, 63.0], [89.023102, 21.0], [99.007797, 47.0], [101.0233, 201.0], [106.721397, 16.0], [112.984703, 69.0], [113.023598, 105.0], [126.997803, 15.0], [143.035004, 20.0], [159.029404, 53.0], [161.044693, 196.0], [202.899994, 14.0], [295.106995, 19.0], [487.350311, 15.0], [605.406494, 98.0], [649.397522, 999.0], [695.398926, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 216.0459 Da; putative annotation: N/A; putative formula: C9H12O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349592", "EXTRACTSCAN": "28053", "SCANS": "28053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9211000000-4e7591362f150afa6753"}, "peaks": [[57.034599, 774.0], [58.823898, 72.0], [59.013901, 999.0], [63.451698, 74.0], [64.007103, 82.0], [65.865898, 80.0], [71.014, 222.0], [85.029701, 87.0], [85.231903, 97.0], [89.0242, 180.0], [99.045403, 581.0], [101.024498, 227.0], [125.024696, 323.0], [161.046005, 137.0], [168.942001, 77.0], [213.026703, 97.0], [239.583206, 88.0], [251.081696, 339.0], [263.116791, 88.0], [304.819794, 125.0], [377.149292, 96.0], [395.150299, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 514.4257 Da; putative annotation: N/A; putative formula: C31H54N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349593", "EXTRACTSCAN": "28054", "SCANS": "28054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7930001000-df2b82dcdab1ea80e7c2"}, "peaks": [[55.341702, 31.0], [57.789001, 29.0], [58.067299, 34.0], [59.012798, 239.0], [64.9776, 33.0], [67.083099, 34.0], [71.012802, 243.0], [72.992104, 66.0], [73.825699, 36.0], [75.007797, 302.0], [80.712196, 39.0], [85.028397, 301.0], [87.007698, 89.0], [89.0233, 41.0], [95.012802, 76.0], [99.007797, 103.0], [101.023399, 35.0], [107.421898, 33.0], [113.023499, 581.0], [117.018402, 40.0], [120.889198, 40.0], [126.037399, 31.0], [126.978302, 35.0], [129.018295, 50.0], [151.987198, 32.0], [173.117706, 999.0], [174.121399, 58.0], [175.0242, 75.0], [176.265305, 47.0], [201.903, 32.0], [211.607407, 98.0], [249.061493, 53.0], [255.232895, 118.0], [283.264587, 340.0], [284.268097, 64.0], [325.862488, 34.0], [423.187012, 70.0], [494.19339, 36.0], [517.15979, 36.0], [568.802612, 46.0], [612.394226, 39.0], [636.581116, 36.0], [689.4505, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 164.1206 Da; putative annotation: N/A; putative formula: C11H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C1_Peach_Peach2:scan:1960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349594", "EXTRACTSCAN": "28055", "SCANS": "28055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kgc-5943000000-be28ca7649e2e43b0e51"}, "peaks": [[57.033798, 71.0], [59.0131, 427.0], [71.012901, 333.0], [72.992401, 27.0], [73.029099, 54.0], [81.0336, 46.0], [83.049896, 81.0], [85.028702, 83.0], [89.024002, 377.0], [95.050301, 28.0], [97.065697, 60.0], [99.0448, 47.0], [101.024498, 132.0], [109.0662, 26.0], [111.081596, 58.0], [113.024399, 126.0], [113.097504, 55.0], [115.075996, 88.0], [119.034798, 65.0], [123.0821, 64.0], [125.097, 131.0], [129.092194, 27.0], [137.098007, 60.0], [139.1129, 467.0], [141.091797, 105.0], [143.035095, 56.0], [149.096603, 27.0], [153.091599, 52.0], [155.107101, 87.0], [161.046295, 27.0], [169.087708, 27.0], [171.102997, 226.0], [179.054901, 92.0], [183.101807, 146.0], [185.118393, 53.0], [187.097504, 236.0], [195.103699, 240.0], [201.112106, 999.0], [209.118301, 200.0], [213.113495, 65.0], [225.115402, 63.0], [227.131195, 50.0], [238.995895, 42.0], [283.002106, 54.0], [307.191589, 27.0], [325.203186, 47.0], [343.121613, 111.0], [343.1763, 180.0], [343.212494, 570.0], [343.2547, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 47.9978 Da; putative annotation: N/A; putative formula: C4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349595", "EXTRACTSCAN": "28056", "SCANS": "28056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9510000000-bba66f8f0485f0b6a6fc"}, "peaks": [[58.004501, 29.0], [59.009499, 31.0], [59.012402, 999.0], [60.015598, 71.0], [61.016602, 16.0], [61.986801, 52.0], [71.008598, 21.0], [71.012398, 514.0], [72.015503, 66.0], [72.586098, 13.0], [72.9916, 23.0], [85.028099, 173.0], [89.023003, 656.0], [90.026398, 63.0], [91.026901, 15.0], [91.927597, 17.0], [95.012398, 82.0], [101.023102, 180.0], [102.026398, 31.0], [106.014503, 60.0], [107.010696, 284.0], [111.978897, 13.0], [113.023003, 272.0], [114.0261, 25.0], [117.015701, 16.0], [119.0336, 216.0], [120.037102, 25.0], [121.276299, 14.0], [123.007301, 20.0], [125.023201, 61.0], [127.0196, 59.0], [143.033997, 26.0], [147.026306, 79.0], [149.059204, 19.0], [153.006302, 23.0], [157.030197, 26.0], [161.044098, 19.0], [167.020096, 26.0], [169.030106, 30.0], [179.055298, 65.0], [179.737595, 15.0], [180.057404, 15.0], [183.004395, 137.0], [187.041702, 84.0], [188.454697, 16.0], [206.051697, 19.0], [207.047699, 240.0], [226.056793, 20.0], [226.994797, 29.0], [227.054794, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 49.994 Da; putative annotation: N/A; putative formula: C2H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_26:scan:297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349596", "EXTRACTSCAN": "28057", "SCANS": "28057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0920000000-1ce69eb8ec3445d2c96b"}, "peaks": [[56.3195, 22.0], [63.514301, 21.0], [63.978699, 22.0], [80.252602, 25.0], [85.935204, 27.0], [91.017601, 38.0], [102.042099, 29.0], [102.947197, 148.0], [103.673401, 30.0], [109.028, 999.0], [121.028198, 79.0], [123.0439, 117.0], [135.007599, 43.0], [139.038605, 76.0], [146.937393, 258.0], [149.022995, 933.0], [151.038803, 118.0], [174.998398, 35.0], [190.927399, 53.0], [191.055695, 88.0], [213.164703, 26.0], [259.030701, 37.0], [259.060791, 696.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acetylsalicylic acid (delta mass: 102.0316 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:3245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349597", "EXTRACTSCAN": "28058", "SCANS": "28058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001u-5690000000-a414548341d10018b76a"}, "peaks": [[57.0331, 71.0], [59.0126, 103.0], [70.100998, 18.0], [70.584503, 57.0], [71.048798, 43.0], [75.007401, 48.0], [79.956001, 36.0], [93.033302, 826.0], [96.779297, 31.0], [96.9589, 139.0], [97.028397, 29.0], [122.0355, 25.0], [125.058701, 32.0], [129.905197, 18.0], [133.259399, 21.0], [134.156799, 19.0], [135.043701, 999.0], [135.079895, 29.0], [136.038498, 30.0], [137.042297, 24.0], [139.110596, 19.0], [145.064499, 29.0], [161.095306, 89.0], [165.090302, 29.0], [175.075394, 45.0], [179.033493, 168.0], [179.105804, 25.0], [194.080795, 51.0], [195.084503, 83.0], [208.005707, 23.0], [217.121597, 34.0], [223.024307, 566.0], [235.134293, 23.0], [237.149399, 39.0], [263.054901, 43.0], [263.129211, 49.0], [281.033203, 36.0], [281.066986, 655.0], [281.104004, 79.0], [281.138702, 788.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 96.0578 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P9_NEG:scan:1764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349598", "EXTRACTSCAN": "28059", "SCANS": "28059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-7490000000-49f7feb0aa3adad1758f"}, "peaks": [[58.605202, 83.0], [59.012501, 236.0], [69.032997, 93.0], [71.012398, 233.0], [72.991898, 152.0], [74.989799, 815.0], [89.004799, 114.0], [95.048798, 142.0], [120.080498, 629.0], [128.070404, 118.0], [136.990097, 357.0], [231.466507, 94.0], [249.160599, 533.0], [291.0849, 142.0], [291.108185, 436.0], [291.171295, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 57.9256 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1690_Ld1s_plus_ABX_spleen_P79_2_20200815040933:scan:579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349599", "EXTRACTSCAN": "28060", "SCANS": "28060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rt-5920000000-7e4b8549ee069adf3771"}, "peaks": [[55.875, 93.0], [61.3993, 92.0], [70.274399, 88.0], [70.415199, 241.0], [75.683998, 96.0], [78.954697, 698.0], [96.538498, 172.0], [96.968597, 225.0], [112.984703, 999.0], [129.854599, 87.0], [136.931, 283.0], [140.957794, 100.0], [174.238403, 94.0], [176.893295, 91.0], [180.922302, 631.0], [180.973007, 102.0], [189.206696, 87.0], [196.894501, 175.0], [248.9095, 536.0], [259.021912, 163.0], [273.250397, 103.0], [301.510712, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 584.5021 Da; putative annotation: N/A; putative formula: C36H72OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.548000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098355_n:scan:3287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349600", "EXTRACTSCAN": "28061", "SCANS": "28061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1390000000-0e497267a3a8065843f9"}, "peaks": [[59.012299, 83.0], [71.012398, 64.0], [73.027901, 41.0], [83.0121, 11.0], [85.028099, 35.0], [89.022797, 15.0], [95.012199, 21.0], [99.007103, 16.0], [101.016403, 13.0], [101.022903, 187.0], [113.023003, 131.0], [161.044296, 199.0], [235.082108, 34.0], [239.237701, 23.0], [241.216904, 999.0], [255.232605, 241.0], [269.247314, 11.0], [461.312195, 14.0], [475.327789, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 152.0841 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349601", "EXTRACTSCAN": "28062", "SCANS": "28062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9415000000-e1a26a6d23b80ad9dd3b"}, "peaks": [[57.033699, 91.0], [59.013, 224.0], [62.999901, 65.0], [70.516403, 61.0], [71.012703, 154.0], [72.992302, 297.0], [73.028603, 251.0], [75.007797, 794.0], [79.494904, 60.0], [79.956596, 127.0], [80.964203, 288.0], [83.049301, 70.0], [85.028503, 255.0], [87.007896, 224.0], [87.044296, 113.0], [97.028603, 113.0], [97.064301, 68.0], [99.007797, 160.0], [99.043999, 141.0], [101.0233, 112.0], [103.039299, 81.0], [107.0495, 122.0], [111.043999, 80.0], [113.024002, 89.0], [121.259804, 79.0], [125.060402, 92.0], [126.4897, 66.0], [127.040199, 118.0], [137.059906, 124.0], [138.056107, 70.0], [139.039597, 139.0], [139.075806, 184.0], [151.075897, 116.0], [169.086807, 187.0], [178.088806, 64.0], [185.096405, 67.0], [200.107193, 99.0], [225.688904, 79.0], [225.710297, 94.0], [259.104797, 86.0], [271.114807, 77.0], [303.136292, 164.0], [311.112213, 188.0], [315.097992, 87.0], [329.124298, 480.0], [347.084595, 307.0], [347.133698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 448.1787 Da; putative annotation: N/A; putative formula: C29H24N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_53LM_BESC-56-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run211:scan:4266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349602", "EXTRACTSCAN": "28063", "SCANS": "28063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3309000000-1ffb46bcd9abc8be5fdb"}, "peaks": [[59.0131, 58.0], [71.013298, 71.0], [89.0242, 205.0], [101.0243, 62.0], [113.0243, 44.0], [119.034897, 70.0], [143.034698, 17.0], [151.061203, 58.0], [161.0457, 15.0], [179.056107, 112.0], [313.113892, 999.0], [627.233582, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citromycetin (delta mass: 106.0635 Da; putative annotation: N/A; putative formula: C5H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_91:scan:797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349603", "EXTRACTSCAN": "28064", "SCANS": "28064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0019000000-dcb13e740edc060025ab"}, "peaks": [[135.140793, 19.0], [157.119797, 11.0], [191.293106, 26.0], [209.204498, 19.0], [215.113205, 10.0], [217.278305, 12.0], [219.137405, 20.0], [227.174103, 11.0], [242.963806, 19.0], [245.238403, 34.0], [262.178101, 14.0], [263.178192, 115.0], [271.340088, 13.0], [273.178497, 22.0], [275.135193, 20.0], [287.004608, 15.0], [289.037598, 85.0], [289.819, 10.0], [294.342285, 14.0], [296.765289, 26.0], [307.119202, 205.0], [315.037598, 21.0], [321.169189, 26.0], [332.228394, 11.0], [333.080292, 225.0], [349.140808, 67.0], [350.138611, 54.0], [351.110504, 999.0], [352.343292, 13.0], [359.233185, 59.0], [362.995392, 25.0], [365.237091, 12.0], [367.208191, 12.0], [372.639099, 21.0], [377.016388, 611.0], [377.740509, 14.0], [393.183502, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxyphenylacetic acid (delta mass: 14.0145 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:2409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349604", "EXTRACTSCAN": "28065", "SCANS": "28065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-3900000000-8033ddd77279f06a1001"}, "peaks": [[55.017601, 264.0], [56.503201, 68.0], [62.382599, 63.0], [67.017601, 83.0], [68.189301, 61.0], [68.996803, 412.0], [69.376297, 95.0], [69.380402, 312.0], [89.347702, 69.0], [91.017403, 59.0], [93.033302, 236.0], [95.048798, 123.0], [96.7808, 142.0], [106.041298, 125.0], [109.027496, 85.0], [119.048599, 150.0], [121.027901, 730.0], [121.0644, 999.0], [122.035896, 222.0], [123.043701, 260.0], [133.027695, 127.0], [135.043594, 98.0], [136.931, 90.0], [137.022705, 124.0], [137.059006, 87.0], [147.044006, 86.0], [149.022705, 109.0], [150.031006, 844.0], [164.835007, 474.0], [164.894394, 118.0], [165.017593, 178.0], [165.030396, 111.0], [165.054398, 813.0], [165.090607, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 664.3823 Da; putative annotation: 2,3,16,20,25-Pentahydroxycucurbita-5-ene-11,22-dione-3-O-glucoside; putative formula: C36H56O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:29_2_scab_M_SAMPLE_KO_OBA_14_C5_Neg:scan:2932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349605", "EXTRACTSCAN": "28066", "SCANS": "28066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9800000200-d2b5d9edc36c1c83ce17"}, "peaks": [[71.012398, 796.0], [72.9916, 34.0], [73.028099, 301.0], [75.007301, 19.0], [81.033203, 23.0], [83.012398, 220.0], [85.028099, 300.0], [87.007401, 96.0], [89.023003, 706.0], [95.012398, 84.0], [97.028099, 82.0], [99.007401, 72.0], [99.0438, 20.0], [101.023003, 999.0], [107.048897, 40.0], [111.007202, 22.0], [113.023102, 541.0], [115.038597, 16.0], [119.0336, 240.0], [119.042198, 13.0], [125.023201, 107.0], [131.033707, 63.0], [143.033798, 152.0], [149.044403, 28.0], [151.039001, 63.0], [155.033798, 12.0], [159.028397, 16.0], [161.023804, 11.0], [161.044403, 138.0], [179.055206, 160.0], [203.055405, 27.0], [221.065994, 22.0], [575.355896, 17.0], [719.399719, 52.0], [737.41217, 272.0], [779.422913, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 352.26 Da; putative annotation: N/A; putative formula: C25H36O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:12479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349606", "EXTRACTSCAN": "28067", "SCANS": "28067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6951000000-03bd68c25f39951c5f47"}, "peaks": [[52.693199, 84.0], [59.0131, 365.0], [62.705299, 97.0], [64.676598, 86.0], [65.465599, 89.0], [67.4338, 83.0], [71.013298, 278.0], [73.028999, 205.0], [75.008202, 139.0], [85.028999, 183.0], [89.024002, 341.0], [93.415497, 119.0], [99.008598, 140.0], [101.0242, 626.0], [107.197502, 97.0], [112.985497, 190.0], [113.024498, 227.0], [119.034897, 211.0], [122.9142, 112.0], [128.406403, 127.0], [136.034698, 107.0], [138.406998, 127.0], [140.218307, 106.0], [143.035202, 134.0], [146.938095, 116.0], [148.874802, 101.0], [151.141602, 105.0], [161.045197, 149.0], [169.014603, 149.0], [174.955902, 261.0], [190.928299, 211.0], [193.246796, 119.0], [211.019897, 123.0], [230.320496, 124.0], [248.6875, 113.0], [265.181305, 168.0], [275.202087, 117.0], [293.212097, 999.0], [294.215698, 415.0], [317.211914, 205.0], [361.559387, 128.0], [373.028809, 126.0], [391.869812, 125.0], [471.802612, 118.0], [503.792389, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-sorbosonic acid (delta mass: 296.1231 Da; putative annotation: N/A; putative formula: C11H16N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:4071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349607", "EXTRACTSCAN": "28068", "SCANS": "28068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054t-2438900000-01aefefcf87d09cb04a3"}, "peaks": [[59.013302, 62.0], [63.815498, 10.0], [70.827698, 11.0], [71.013397, 178.0], [83.014, 12.0], [85.029198, 38.0], [89.024101, 87.0], [95.049797, 19.0], [101.024399, 94.0], [113.024597, 105.0], [119.035004, 30.0], [121.0662, 29.0], [133.065598, 29.0], [135.082199, 13.0], [139.076706, 29.0], [143.033997, 18.0], [151.076508, 110.0], [159.030197, 14.0], [161.046005, 23.0], [161.058197, 64.0], [169.086899, 27.0], [183.065399, 71.0], [189.054092, 13.0], [197.081497, 15.0], [205.048096, 303.0], [215.092804, 34.0], [217.048096, 29.0], [219.063507, 18.0], [223.058502, 65.0], [237.0746, 32.0], [240.748398, 13.0], [297.094513, 37.0], [313.129089, 80.0], [357.119598, 55.0], [367.100891, 25.0], [375.128601, 33.0], [377.145508, 39.0], [389.144409, 129.0], [399.127014, 999.0], [407.155304, 199.0], [411.126801, 79.0], [429.137604, 546.0], [443.1185, 15.0], [489.1586, 678.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 605.5307 Da; putative annotation: N/A; putative formula: C37H71N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "784.587000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349608", "EXTRACTSCAN": "28069", "SCANS": "28069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-4548002900-6bb9910ff08b0a1135b8"}, "peaks": [[59.012699, 148.0], [71.012703, 108.0], [87.007797, 15.0], [89.023399, 274.0], [101.023598, 155.0], [113.023697, 82.0], [119.034302, 144.0], [131.034805, 23.0], [143.0345, 43.0], [149.045105, 18.0], [161.045197, 46.0], [179.056, 122.0], [253.217499, 21.0], [281.248108, 180.0], [282.25119, 25.0], [283.264191, 39.0], [284.267212, 25.0], [295.263611, 202.0], [309.279388, 465.0], [311.295013, 16.0], [312.299103, 13.0], [323.295013, 374.0], [337.310913, 13.0], [341.305298, 18.0], [478.292389, 26.0], [492.308807, 27.0], [502.334412, 11.0], [604.568115, 255.0], [622.579773, 36.0], [697.477905, 11.0], [784.61377, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 144.1512 Da; putative annotation: N/A; putative formula: C5H16N6O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349609", "EXTRACTSCAN": "28070", "SCANS": "28070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9401000000-9a68dee7047f35634ea3"}, "peaks": [[55.0182, 104.0], [57.033901, 52.0], [58.0051, 13.0], [59.0131, 843.0], [71.013199, 501.0], [72.9925, 44.0], [73.024696, 12.0], [73.0289, 301.0], [83.013397, 184.0], [83.018097, 12.0], [85.023804, 12.0], [85.029099, 353.0], [86.000397, 35.0], [87.008202, 29.0], [89.024002, 117.0], [95.013496, 31.0], [97.029099, 12.0], [99.008598, 116.0], [101.0242, 999.0], [113.024498, 219.0], [119.035004, 47.0], [125.024498, 12.0], [143.034698, 19.0], [159.029602, 35.0], [161.045502, 94.0], [213.149307, 24.0], [305.196991, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 44.0411 Da; putative annotation: N/A; putative formula: CH4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:9956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349610", "EXTRACTSCAN": "28071", "SCANS": "28071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi0-3950000000-231d4025a487c5ef3f76"}, "peaks": [[59.013199, 306.0], [71.013298, 279.0], [74.2015, 53.0], [77.723801, 47.0], [79.507599, 57.0], [83.049797, 96.0], [84.009903, 45.0], [89.0242, 227.0], [91.912102, 51.0], [97.632202, 47.0], [101.024399, 204.0], [111.045097, 72.0], [112.985901, 204.0], [113.024803, 169.0], [119.035202, 71.0], [128.278793, 51.0], [135.117905, 247.0], [159.117996, 138.0], [161.097504, 213.0], [177.128494, 102.0], [179.107605, 999.0], [180.111404, 127.0], [191.769806, 63.0], [193.123703, 125.0], [203.107895, 531.0], [211.074402, 115.0], [216.092804, 58.0], [221.118607, 207.0], [222.104095, 54.0], [223.097397, 350.0], [224.1008, 77.0], [248.367905, 54.0], [277.001312, 55.0], [281.755188, 51.0], [309.346985, 52.0], [321.078308, 52.0], [340.095886, 70.0], [341.111389, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 54.1043 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K7_neg1_BR2:scan:1526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349611", "EXTRACTSCAN": "28072", "SCANS": "28072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4290000000-db5b0f60e3c0e9b6e58b"}, "peaks": [[51.461899, 74.0], [53.193001, 73.0], [58.530602, 73.0], [63.580799, 72.0], [66.763496, 72.0], [71.105904, 78.0], [78.503601, 82.0], [86.731598, 73.0], [94.782501, 85.0], [97.267998, 274.0], [114.6539, 89.0], [116.656601, 75.0], [123.6437, 72.0], [150.845398, 74.0], [190.847, 84.0], [219.174896, 999.0], [219.323593, 212.0], [221.179398, 84.0], [265.147705, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE 1-PHOSPHATE (delta mass: 101.9523 Da; putative annotation: N/A; putative formula: CH-2N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2B2-11082018-3:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349612", "EXTRACTSCAN": "28073", "SCANS": "28073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-9655000000-0c1878af4f2ef3094118"}, "peaks": [[78.959999, 999.0], [81.644302, 59.0], [81.775703, 59.0], [88.0392, 59.0], [96.973297, 333.0], [97.188904, 59.0], [100.941597, 59.0], [110.030197, 59.0], [112.038399, 59.0], [117.880302, 59.0], [123.969704, 59.0], [135.649902, 59.0], [138.989807, 59.0], [143.108994, 59.0], [147.365402, 59.0], [149.023804, 59.0], [158.928406, 59.0], [166.084793, 59.0], [168.997406, 59.0], [175.954895, 59.0], [180.902802, 59.0], [198.177902, 59.0], [198.9198, 274.0], [202.974106, 59.0], [208.936096, 59.0], [211.012405, 59.0], [216.9263, 196.0], [233.723007, 59.0], [240.925507, 137.0], [243.586304, 59.0], [259.030304, 137.0], [262.08139, 59.0], [270.877106, 59.0], [288.954498, 59.0], [315.033203, 59.0], [317.951385, 59.0], [329.164398, 59.0], [342.946594, 137.0], [360.972595, 607.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100934 Palatinose|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose (delta mass: 45.8305 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098423_n:scan:95", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349613", "EXTRACTSCAN": "28074", "SCANS": "28074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-040r-4792000000-475cb13325246e14d119"}, "peaks": [[52.710201, 32.0], [58.2159, 38.0], [59.012299, 143.0], [59.8885, 36.0], [71.012299, 167.0], [73.028, 47.0], [89.023003, 309.0], [91.884903, 43.0], [92.926697, 230.0], [96.958801, 83.0], [101.023201, 212.0], [113.023201, 158.0], [119.0336, 117.0], [136.290894, 43.0], [150.945496, 63.0], [158.3936, 46.0], [158.977707, 123.0], [161.044907, 90.0], [164.935196, 83.0], [166.931503, 189.0], [174.955795, 93.0], [176.899399, 271.0], [179.055206, 232.0], [182.9077, 56.0], [184.123703, 51.0], [221.066498, 110.0], [232.922607, 155.0], [234.859207, 314.0], [234.918198, 328.0], [248.899002, 60.0], [250.897903, 93.0], [254.8573, 79.0], [260.873199, 999.0], [268.484711, 51.0], [302.846588, 52.0], [318.833496, 338.0], [341.109711, 156.0], [358.671295, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:5 (delta mass: 132.046 Da; putative annotation: N/A; putative formula: C4H9N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "896.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_1_NEG_C18:scan:10773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349614", "EXTRACTSCAN": "28075", "SCANS": "28075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-1379000000-e5ea13e6689ae84480d9"}, "peaks": [[52.780499, 27.0], [60.182301, 33.0], [66.723297, 28.0], [73.337799, 29.0], [78.958702, 47.0], [79.615097, 27.0], [134.525101, 29.0], [140.011703, 76.0], [152.995605, 84.0], [169.3965, 32.0], [178.287201, 43.0], [185.837296, 32.0], [196.037598, 70.0], [255.233704, 36.0], [259.243408, 87.0], [281.248993, 679.0], [303.201996, 20.0], [303.233398, 999.0], [527.592773, 32.0], [764.526428, 53.0], [787.40387, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 290.2975 Da; putative annotation: N/A; putative formula: C21H38)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5D_neg:scan:4619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349615", "EXTRACTSCAN": "28076", "SCANS": "28076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-2105900000-ce0cebebe7899aa3ea48"}, "peaks": [[57.0336, 34.0], [57.061001, 31.0], [59.012901, 191.0], [65.232002, 31.0], [68.994797, 71.0], [71.012901, 121.0], [75.007698, 78.0], [108.989799, 43.0], [112.984497, 167.0], [141.546097, 34.0], [142.318497, 43.0], [146.045105, 41.0], [160.256302, 39.0], [180.318604, 39.0], [266.987091, 42.0], [286.993713, 39.0], [302.647491, 34.0], [303.269012, 76.0], [303.302887, 52.0], [307.301514, 52.0], [316.98349, 157.0], [367.323303, 164.0], [377.34079, 42.0], [378.979187, 52.0], [379.320587, 215.0], [380.320709, 52.0], [381.336914, 106.0], [395.287292, 34.0], [397.314697, 108.0], [403.318787, 184.0], [404.326996, 54.0], [421.332611, 412.0], [422.334686, 107.0], [438.984406, 36.0], [439.342896, 999.0], [439.407715, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 284.2753 Da; putative annotation: N/A; putative formula: C18H36O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:4959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349616", "EXTRACTSCAN": "28077", "SCANS": "28077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-c299db0579cade55208f"}, "peaks": [[43.014599, 53.0], [59.009998, 53.0], [71.0131, 62.0], [73.033401, 125.0], [83.017799, 62.0], [89.021896, 125.0], [97.022598, 62.0], [101.017799, 249.0], [102.023201, 53.0], [113.022003, 53.0], [115.042, 53.0], [119.037399, 62.0], [120.040802, 53.0], [126.023201, 53.0], [143.032196, 187.0], [144.035706, 53.0], [161.041, 999.0], [161.551407, 53.0], [162.052002, 62.0], [163.053604, 62.0], [173.035995, 53.0], [179.054993, 311.0], [180.700394, 53.0], [181.057693, 62.0], [184.853806, 53.0], [200.517502, 53.0], [210.966705, 53.0], [221.064407, 53.0], [241.026794, 53.0], [263.067688, 125.0], [281.074493, 62.0], [283.253387, 53.0], [323.098907, 53.0], [325.036804, 53.0], [341.093903, 53.0], [625.132629, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 148.0894 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S56_neg_1:scan:622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349617", "EXTRACTSCAN": "28078", "SCANS": "28078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-5973000000-8aa88c55fe5527cf59f6"}, "peaks": [[53.727901, 52.0], [57.033699, 55.0], [59.012798, 181.0], [71.0131, 90.0], [72.800903, 59.0], [73.028503, 115.0], [79.956802, 58.0], [80.9645, 65.0], [83.049202, 58.0], [85.028801, 160.0], [87.007896, 112.0], [87.043999, 76.0], [97.028603, 75.0], [99.044098, 139.0], [100.766502, 74.0], [101.023201, 83.0], [109.065201, 56.0], [111.044701, 148.0], [113.024101, 65.0], [121.064499, 65.0], [123.044403, 119.0], [124.250801, 62.0], [127.038902, 101.0], [129.426193, 61.0], [135.044403, 92.0], [135.080902, 91.0], [137.059799, 137.0], [139.039505, 87.0], [149.060104, 126.0], [151.076202, 94.0], [153.054993, 77.0], [155.071396, 61.0], [165.055099, 70.0], [165.092407, 75.0], [177.055603, 82.0], [179.070297, 78.0], [181.086502, 57.0], [207.069, 63.0], [207.103195, 77.0], [220.632294, 181.0], [223.087204, 999.0], [263.174988, 57.0], [269.098694, 102.0], [295.119202, 82.0], [313.091492, 300.0], [313.129395, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 187.2813 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.443000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097164_n:scan:2330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349618", "EXTRACTSCAN": "28079", "SCANS": "28079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9700000000-7898b4742ef6cc32c620"}, "peaks": [[52.1591, 119.0], [56.1716, 132.0], [59.012402, 999.0], [62.084499, 119.0], [62.496201, 117.0], [69.697197, 141.0], [71.012299, 455.0], [77.987503, 131.0], [86.6166, 142.0], [89.022903, 739.0], [90.065399, 136.0], [101.023003, 683.0], [113.015602, 142.0], [113.023201, 446.0], [115.335701, 133.0], [119.033501, 401.0], [125.096703, 238.0], [140.106201, 167.0], [180.475494, 146.0], [186.277298, 167.0], [577.670715, 199.0], [644.440613, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 234.054 Da; putative annotation: N/A; putative formula: C13H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349619", "EXTRACTSCAN": "28080", "SCANS": "28080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-3940000000-2157b73a339498b65343"}, "peaks": [[57.035198, 23.0], [59.0158, 108.0], [71.014999, 39.0], [73.030701, 20.0], [85.028999, 35.0], [89.024696, 319.0], [91.056602, 22.0], [101.024696, 73.0], [108.047501, 16.0], [148.031204, 56.0], [148.072403, 28.0], [149.044495, 42.0], [150.092606, 238.0], [161.045105, 29.0], [167.109604, 49.0], [194.080994, 999.0], [195.083801, 43.0], [204.144608, 44.0], [208.0961, 532.0], [233.054794, 93.0], [236.095001, 135.0], [248.097107, 36.0], [428.157593, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-4-(trifluoromethyl)benzoic acid (delta mass: 43.9854 Da; putative annotation: N/A; putative formula: N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16489_NEG:scan:6332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349620", "EXTRACTSCAN": "28081", "SCANS": "28081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g1-0960000000-2800e6ba44615343bc3a"}, "peaks": [[87.565598, 98.0], [87.571198, 96.0], [92.9953, 105.0], [112.985802, 637.0], [114.059799, 86.0], [116.996101, 397.0], [127.181602, 90.0], [130.9935, 202.0], [144.991104, 89.0], [164.996597, 758.0], [168.990402, 177.0], [180.992004, 156.0], [181.008499, 133.0], [182.987701, 113.0], [185.004303, 352.0], [188.997696, 368.0], [205.009293, 169.0], [208.985901, 196.0], [209.003693, 135.0], [228.990906, 999.0], [248.974899, 737.0], [248.9991, 522.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 70.0793 Da; putative annotation: N/A; putative formula: C5H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:1209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349621", "EXTRACTSCAN": "28082", "SCANS": "28082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-8910000000-2377f9f180a2f35120bf"}, "peaks": [[55.019199, 120.0], [57.034901, 65.0], [57.134899, 13.0], [58.991798, 31.0], [59.014099, 954.0], [68.996101, 91.0], [69.035301, 16.0], [71.014198, 553.0], [73.0298, 382.0], [83.014099, 175.0], [85.0298, 392.0], [85.036301, 17.0], [86.001503, 19.0], [87.009102, 25.0], [87.081802, 19.0], [89.025002, 53.0], [95.014397, 46.0], [95.7239, 11.0], [99.009399, 89.0], [101.017799, 17.0], [101.024803, 999.0], [111.009399, 22.0], [112.986099, 401.0], [113.024902, 337.0], [113.034599, 24.0], [119.050797, 66.0], [129.020294, 26.0], [143.036301, 20.0], [144.030701, 14.0], [145.030396, 36.0], [152.979401, 13.0], [154.862503, 15.0], [154.974503, 301.0], [158.924103, 22.0], [159.030899, 55.0], [161.046097, 137.0], [163.040497, 73.0], [174.918701, 105.0], [176.935104, 46.0], [192.929794, 544.0], [192.952301, 23.0], [202.913895, 81.0], [220.924606, 364.0], [249.079895, 53.0], [249.132095, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 232.1315 Da; putative annotation: Pentyl .beta.-D-glucopyranoside; putative formula: C11H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_3:scan:1916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349622", "EXTRACTSCAN": "28083", "SCANS": "28083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-b525352b83061ae61974"}, "peaks": [[57.0308, 11.0], [59.010101, 999.0], [71.009598, 158.0], [73.025101, 178.0], [76.080002, 10.0], [79.952797, 19.0], [80.960602, 21.0], [83.009201, 50.0], [85.024696, 48.0], [89.0196, 53.0], [92.300201, 20.0], [95.035698, 11.0], [95.446198, 13.0], [101.019096, 244.0], [110.370697, 10.0], [113.018799, 117.0], [119.029099, 27.0], [131.028198, 14.0], [137.090897, 49.0], [148.741806, 11.0], [149.038193, 44.0], [161.038803, 89.0], [221.058197, 19.0], [225.1035, 16.0], [229.088898, 15.0], [243.109406, 13.0], [254.782196, 12.0], [329.10199, 17.0], [411.073212, 20.0], [411.126312, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 920.9896 Da; putative annotation: N/A; putative formula: C63H124N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1128.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_BG9_01_3287:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349623", "EXTRACTSCAN": "28084", "SCANS": "28084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910000000-888e0f1ed9297244179b"}, "peaks": [[93.033302, 287.0], [109.015602, 57.0], [135.0439, 248.0], [135.587906, 13.0], [136.044006, 45.0], [136.998596, 36.0], [137.024307, 999.0], [138.027496, 63.0], [153.211502, 11.0], [179.036301, 129.0], [181.340103, 22.0], [207.031799, 100.0], [229.014893, 36.0], [283.062286, 74.0], [323.970215, 59.0], [489.0867, 35.0], [586.98407, 44.0], [713.211609, 24.0], [806.025879, 30.0], [866.094604, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 61.0241 Da; putative annotation: N/A; putative formula: H3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_70RZM_BESC-847-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run476:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349624", "EXTRACTSCAN": "28085", "SCANS": "28085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900300000-6edd643599941791e7ef"}, "peaks": [[50.225201, 14.0], [57.161301, 17.0], [59.013199, 238.0], [60.016499, 22.0], [61.987801, 140.0], [65.289497, 15.0], [67.060097, 17.0], [69.647598, 19.0], [71.013298, 118.0], [72.016602, 17.0], [73.028702, 27.0], [80.916397, 639.0], [83.049896, 276.0], [84.0532, 62.0], [85.029198, 30.0], [93.034401, 48.0], [101.024399, 80.0], [104.0186, 17.0], [106.966599, 17.0], [109.029297, 247.0], [110.033203, 82.0], [111.045097, 345.0], [112.048599, 128.0], [113.024498, 68.0], [119.989403, 17.0], [121.029503, 37.0], [123.045197, 684.0], [124.048401, 304.0], [137.024307, 214.0], [138.027603, 82.0], [155.035004, 494.0], [156.038498, 195.0], [161.045807, 275.0], [162.048996, 87.0], [234.390396, 17.0], [285.098206, 57.0], [286.101288, 69.0], [317.087585, 47.0], [318.091705, 80.0], [423.128693, 86.0], [424.133514, 999.0], [484.073914, 46.0], [484.156311, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 230.0397 Da; putative annotation: N/A; putative formula: C5H6N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:7907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349625", "EXTRACTSCAN": "28086", "SCANS": "28086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0912000000-b18daa51402c2048bcb5"}, "peaks": [[57.033901, 90.0], [80.788399, 48.0], [85.996101, 48.0], [89.023804, 60.0], [91.912498, 92.0], [100.167, 49.0], [101.046097, 45.0], [101.666199, 52.0], [112.985497, 205.0], [113.0243, 58.0], [121.029503, 146.0], [123.008797, 85.0], [124.022301, 58.0], [125.0243, 422.0], [126.267799, 50.0], [130.214294, 48.0], [143.776398, 53.0], [150.719696, 54.0], [165.055496, 958.0], [166.059097, 133.0], [168.0065, 101.0], [169.014099, 837.0], [170.016907, 65.0], [179.071198, 999.0], [180.074799, 81.0], [187.037796, 64.0], [190.521301, 54.0], [201.053497, 227.0], [216.277405, 62.0], [233.043198, 105.0], [276.300995, 48.0], [280.765808, 58.0], [285.720215, 62.0], [300.998688, 140.0], [307.026489, 67.0], [336.530304, 58.0], [345.134491, 134.0], [349.09021, 193.0], [363.106293, 312.0], [364.110504, 70.0], [367.116486, 93.0], [495.490997, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Methyl-3,4,6,10b-tetrahydro-2H-pyrano[3,2-c]isochromene-4a,7,9-triol (delta mass: 126.0682 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-7_neg_1:scan:2610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349626", "EXTRACTSCAN": "28087", "SCANS": "28087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-0931000000-50adec20e621eefc9f6f"}, "peaks": [[89.487396, 34.0], [103.540001, 36.0], [111.803299, 34.0], [122.036003, 69.0], [135.044296, 469.0], [136.052597, 44.0], [137.060196, 152.0], [165.054901, 999.0], [179.072601, 47.0], [181.122803, 169.0], [193.086304, 94.0], [223.097504, 570.0], [233.082596, 51.0], [257.118713, 88.0], [301.107605, 106.0], [306.724091, 33.0], [347.149689, 108.0], [359.526794, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 173.9403 Da; putative annotation: N/A; putative formula: C2H-1N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:9143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349627", "EXTRACTSCAN": "28088", "SCANS": "28088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3339200000-44f1784248f48169aaff"}, "peaks": [[52.494999, 68.0], [53.875, 63.0], [55.7388, 72.0], [55.8587, 70.0], [57.660702, 65.0], [60.1591, 63.0], [71.005402, 71.0], [79.380501, 70.0], [82.192902, 74.0], [83.049797, 280.0], [91.913002, 85.0], [111.8554, 71.0], [121.029602, 333.0], [129.955597, 71.0], [136.796799, 79.0], [169.590103, 76.0], [175.456406, 83.0], [176.558105, 84.0], [184.394104, 76.0], [202.858597, 87.0], [205.086807, 377.0], [206.0905, 135.0], [224.017197, 91.0], [266.705902, 94.0], [272.028992, 81.0], [300.027313, 999.0], [301.03299, 292.0], [302.036499, 115.0], [311.128815, 141.0], [312.131989, 455.0], [313.135101, 144.0], [327.124603, 120.0], [385.997986, 76.0], [433.077698, 318.0], [434.080688, 119.0], [442.53009, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 134.0365 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349628", "EXTRACTSCAN": "28089", "SCANS": "28089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-0a5c2e3ab6d5561ed44d"}, "peaks": [[59.012501, 41.0], [71.012497, 31.0], [85.028, 11.0], [89.023003, 61.0], [101.023102, 36.0], [113.023102, 26.0], [119.033699, 28.0], [133.028305, 86.0], [135.0439, 94.0], [137.023102, 12.0], [151.038895, 68.0], [151.059494, 21.0], [161.0233, 999.0], [179.033997, 139.0], [221.045395, 22.0], [251.055801, 16.0], [253.071594, 11.0], [281.066498, 31.0], [313.0896, 14.0], [475.145386, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-methoxybenzenemethanol (delta mass: 43.9891 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349629", "EXTRACTSCAN": "28090", "SCANS": "28090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-99ec22a8ebaeb785b523"}, "peaks": [[72.991402, 37.0], [108.020103, 28.0], [109.028, 24.0], [123.043701, 63.0], [135.043793, 93.0], [137.023102, 69.0], [138.030899, 999.0], [151.038803, 26.0], [153.054398, 14.0], [179.033997, 35.0], [182.021103, 16.0], [197.044601, 57.0], [197.0802, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 61.0465 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_H7:scan:747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349630", "EXTRACTSCAN": "28091", "SCANS": "28091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mii-9411000000-ffa0c6bc0a85c2b54d13"}, "peaks": [[57.487099, 82.0], [59.0131, 709.0], [59.611, 74.0], [65.623398, 81.0], [66.265999, 79.0], [71.013298, 421.0], [78.050102, 92.0], [89.024002, 999.0], [91.745903, 102.0], [94.1689, 106.0], [101.024101, 502.0], [113.024902, 324.0], [119.035202, 416.0], [134.852295, 97.0], [178.4133, 98.0], [202.910904, 98.0], [224.506393, 101.0], [258.408112, 110.0], [265.760498, 107.0], [311.129608, 385.0], [461.871185, 113.0], [499.930206, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranoside, 4-[(4-carboxy-3-hydroxy-3-methyl-1-oxobutoxy)methyl]phenyl (delta mass: 74.0364 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B11:scan:770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349631", "EXTRACTSCAN": "28092", "SCANS": "28092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9400000000-cca884e88b9c93b87f6e"}, "peaks": [[56.187698, 34.0], [57.033901, 889.0], [59.010399, 58.0], [59.013199, 933.0], [69.6492, 42.0], [71.013298, 159.0], [73.028801, 80.0], [85.029198, 69.0], [99.044998, 999.0], [101.0242, 344.0], [113.024696, 93.0], [116.928497, 678.0], [125.0243, 365.0], [130.431793, 49.0], [137.970703, 42.0], [161.045898, 80.0], [174.932007, 44.0], [178.045303, 43.0], [226.724594, 45.0], [315.596985, 48.0], [357.128296, 56.0], [359.137299, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 18.0159 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349632", "EXTRACTSCAN": "28093", "SCANS": "28093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-0900000000-e96bcb58c5f7fbd15c8f"}, "peaks": [[59.012299, 65.0], [71.012199, 22.0], [83.023499, 42.0], [92.992302, 67.0], [93.033096, 19.0], [93.069298, 31.0], [95.048599, 17.0], [108.020203, 14.0], [109.028, 123.0], [109.0644, 25.0], [112.9842, 128.0], [119.048798, 16.0], [121.028099, 103.0], [122.035896, 38.0], [123.044098, 12.0], [135.043793, 16.0], [136.9823, 266.0], [137.023499, 43.0], [137.059494, 796.0], [138.054398, 35.0], [138.063995, 38.0], [148.014694, 11.0], [149.022598, 17.0], [151.002304, 16.0], [151.038498, 11.0], [152.916107, 53.0], [153.054398, 12.0], [163.038895, 103.0], [166.026001, 999.0], [167.029297, 41.0], [180.908707, 11.0], [180.923004, 20.0], [180.972504, 44.0], [180.989395, 21.0], [181.013306, 33.0], [181.049606, 586.0], [181.0849, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 186.1251 Da; putative annotation: N/A; putative formula: C10H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:2420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349633", "EXTRACTSCAN": "28094", "SCANS": "28094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-9203000000-87b64db907f7dcae331f"}, "peaks": [[52.5368, 90.0], [59.012501, 999.0], [61.6483, 89.0], [66.856598, 90.0], [70.174698, 111.0], [70.178001, 332.0], [71.012398, 369.0], [73.028, 93.0], [89.023003, 208.0], [90.426399, 99.0], [101.022903, 238.0], [113.611298, 85.0], [119.033997, 125.0], [125.273598, 87.0], [139.738205, 119.0], [161.044495, 101.0], [236.624207, 99.0], [271.072205, 116.0], [365.136597, 113.0], [365.180908, 745.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 328.0671 Da; putative annotation: N/A; putative formula: C12H26P2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_E1-E12_NEG:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349634", "EXTRACTSCAN": "28095", "SCANS": "28095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9438100000-fd5e253b7b1327c0dd57"}, "peaks": [[78.958603, 639.0], [96.969101, 460.0], [134.0466, 91.0], [138.979507, 25.0], [150.979507, 77.0], [158.924698, 256.0], [173.520004, 17.0], [174.979507, 23.0], [176.935303, 43.0], [192.989899, 77.0], [211.000595, 116.0], [230.945694, 92.0], [272.956299, 149.0], [290.966797, 39.0], [328.044312, 69.0], [346.05481, 999.0], [408.010406, 166.0], [426.019897, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 204.1723 Da; putative annotation: N/A; putative formula: C12H20N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349635", "EXTRACTSCAN": "28096", "SCANS": "28096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m69-9403000000-3224538a0abc2431dc52"}, "peaks": [[53.536701, 64.0], [55.0182, 87.0], [59.012901, 766.0], [59.048, 81.0], [71.0131, 734.0], [73.028801, 200.0], [77.098503, 75.0], [83.013397, 131.0], [85.028999, 185.0], [89.023903, 351.0], [91.888802, 88.0], [101.0242, 715.0], [113.024399, 314.0], [119.035202, 189.0], [146.335999, 77.0], [161.046005, 188.0], [279.560486, 83.0], [302.385101, 89.0], [312.861603, 81.0], [383.228485, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol-6-phosphate (delta mass: 80.1589 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:03_QC_st_1:scan:1160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349636", "EXTRACTSCAN": "28097", "SCANS": "28097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-4292000000-93c2002c681c6b466796"}, "peaks": [[59.013699, 27.0], [64.928703, 21.0], [69.034599, 26.0], [70.700104, 28.0], [72.280403, 24.0], [78.956902, 27.0], [78.959, 296.0], [80.369003, 22.0], [96.969597, 636.0], [97.029099, 25.0], [99.008598, 32.0], [102.122299, 24.0], [102.863297, 23.0], [109.065804, 34.0], [114.163803, 24.0], [122.037399, 33.0], [151.076294, 70.0], [151.396301, 24.0], [163.112793, 44.0], [171.102798, 94.0], [181.123398, 70.0], [191.143906, 40.0], [197.118607, 30.0], [199.134094, 145.0], [201.1129, 32.0], [207.102707, 80.0], [220.235703, 27.0], [221.1185, 33.0], [225.113403, 190.0], [233.888794, 23.0], [235.134094, 311.0], [243.123795, 999.0], [251.128296, 34.0], [253.144608, 275.0], [261.043793, 53.0], [287.165497, 55.0], [305.032715, 23.0], [305.175598, 100.0], [323.186096, 112.0], [338.67691, 24.0], [341.196808, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Trifluoroacetylpyrrole (delta mass: 285.2384 Da; putative annotation: N/A; putative formula: C11H27N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_C2_59:scan:3816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349637", "EXTRACTSCAN": "28098", "SCANS": "28098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-7900000000-652750da78a59db4c701"}, "peaks": [[55.729801, 63.0], [57.7066, 67.0], [60.517601, 68.0], [68.994904, 763.0], [69.9814, 69.0], [112.985397, 999.0], [122.8461, 74.0], [124.016701, 75.0], [138.257599, 78.0], [144.002502, 73.0], [345.142792, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 648.3279 Da; putative annotation: 14,16,17,20-Tetrahydroxy-1,26-dioxo-22,26-epoxyergosta-5,24-dien-3-yl .beta.-D-glucopyranoside; putative formula: C34H48O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.384000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349638", "EXTRACTSCAN": "28099", "SCANS": "28099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9f-9801000510-8b571b2c64d7d407640d"}, "peaks": [[59.012699, 569.0], [60.903301, 31.0], [71.012703, 417.0], [71.014702, 48.0], [73.028397, 102.0], [83.012703, 51.0], [85.028297, 123.0], [89.0233, 540.0], [89.463699, 31.0], [97.028099, 54.0], [101.023201, 685.0], [101.026703, 53.0], [103.0392, 54.0], [113.023201, 360.0], [119.033798, 290.0], [125.023201, 48.0], [129.459305, 44.0], [143.034103, 125.0], [161.044601, 131.0], [163.060394, 48.0], [179.055695, 82.0], [201.601593, 34.0], [273.404205, 35.0], [288.11441, 36.0], [303.497314, 130.0], [303.518188, 57.0], [386.688202, 35.0], [483.296204, 97.0], [489.227386, 36.0], [489.804108, 36.0], [497.165497, 37.0], [645.346985, 148.0], [652.536316, 40.0], [727.609802, 39.0], [764.885681, 38.0], [791.322571, 68.0], [791.405823, 999.0], [827.383423, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 396.3238 Da; putative annotation: N/A; putative formula: C24H44O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:2307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349639", "EXTRACTSCAN": "28100", "SCANS": "28100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3912000000-04de8eb3421a7c1de3e1"}, "peaks": [[58.0047, 15.0], [59.012501, 190.0], [68.242104, 19.0], [71.012497, 73.0], [72.9916, 11.0], [73.028, 59.0], [83.012199, 27.0], [85.028, 33.0], [89.023102, 89.0], [101.023003, 107.0], [103.038696, 88.0], [119.033501, 37.0], [127.038803, 25.0], [145.049194, 19.0], [163.060196, 74.0], [187.132904, 21.0], [197.153793, 999.0], [215.1651, 65.0], [225.185196, 74.0], [257.174988, 19.0], [361.222992, 296.0], [389.254486, 16.0], [395.316406, 93.0], [559.385925, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 445.9439 Da; putative annotation: N/A; putative formula: C8H9N4O12P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349640", "EXTRACTSCAN": "28101", "SCANS": "28101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4900000000-6557c86d60e7cc156405"}, "peaks": [[59.0116, 121.0], [71.0131, 508.0], [73.025803, 113.0], [75.005699, 94.0], [75.0112, 115.0], [83.012199, 79.0], [85.0299, 368.0], [87.008499, 220.0], [89.024002, 999.0], [93.033096, 147.0], [97.0289, 113.0], [99.007103, 194.0], [99.044899, 87.0], [101.024803, 424.0], [103.003601, 368.0], [108.017998, 151.0], [108.025803, 97.0], [109.030098, 337.0], [111.007599, 234.0], [113.017097, 117.0], [113.0252, 441.0], [119.032799, 251.0], [119.040604, 121.0], [119.047096, 99.0], [121.031799, 82.0], [123.042099, 87.0], [125.019501, 121.0], [125.026299, 85.0], [133.015701, 84.0], [135.041397, 112.0], [135.048798, 113.0], [137.025696, 165.0], [141.019302, 112.0], [147.070404, 147.0], [152.007095, 87.0], [153.020798, 271.0], [161.023895, 571.0], [161.043304, 102.0], [167.039001, 167.0], [175.037704, 85.0], [179.055405, 100.0], [191.0233, 114.0], [191.058807, 334.0], [193.035004, 145.0], [195.053802, 88.0], [215.000504, 92.0], [215.011795, 83.0], [258.994812, 97.0], [301.000702, 250.0], [415.029694, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hovetrichoside C (delta mass: 146.0371 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:3442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349641", "EXTRACTSCAN": "28102", "SCANS": "28102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0690-0490000000-48c9b79b45d4b168f777"}, "peaks": [[73.740196, 16.0], [101.729698, 17.0], [107.0149, 33.0], [119.0513, 20.0], [121.323997, 22.0], [121.864403, 16.0], [125.025101, 457.0], [137.805496, 18.0], [143.705994, 18.0], [145.029297, 100.0], [148.929794, 17.0], [149.024399, 23.0], [151.003098, 179.0], [153.019196, 40.0], [163.039505, 28.0], [167.197693, 20.0], [173.059204, 40.0], [178.997192, 106.0], [200.155304, 17.0], [215.070801, 73.0], [241.050598, 26.0], [253.051193, 96.0], [259.06131, 864.0], [269.045807, 999.0], [269.0737, 38.0], [287.056, 220.0], [448.617706, 20.0], [595.145386, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pantethine (delta mass: 60.0201 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A9_669:scan:1289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349642", "EXTRACTSCAN": "28103", "SCANS": "28103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3590000000-6bc4e96ee4cd946ce3c7"}, "peaks": [[58.029099, 61.0], [66.068298, 35.0], [70.029099, 80.0], [71.049698, 238.0], [72.988098, 32.0], [73.191803, 29.0], [74.006302, 66.0], [82.029602, 39.0], [87.055901, 38.0], [91.892403, 46.0], [95.281601, 39.0], [99.044899, 55.0], [128.0177, 284.0], [130.033096, 76.0], [135.611404, 37.0], [145.044296, 67.0], [146.082199, 675.0], [147.059402, 40.0], [217.119293, 174.0], [270.880615, 33.0], [275.107208, 999.0], [277.122711, 652.0], [294.959503, 33.0], [553.236572, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 218.1689 Da; putative annotation: N/A; putative formula: C15H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349643", "EXTRACTSCAN": "28104", "SCANS": "28104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8922380000-667f5cb7ab95673ccb46"}, "peaks": [[53.317699, 41.0], [57.247299, 46.0], [59.012901, 215.0], [61.576302, 42.0], [61.805698, 40.0], [66.472298, 41.0], [69.625999, 48.0], [71.012901, 181.0], [73.028801, 61.0], [82.692902, 44.0], [83.316101, 42.0], [85.028603, 104.0], [89.023499, 86.0], [101.023804, 247.0], [101.059998, 155.0], [103.025703, 49.0], [111.008003, 98.0], [113.023598, 150.0], [115.0755, 53.0], [117.568604, 42.0], [138.663895, 53.0], [141.0186, 104.0], [161.045502, 88.0], [168.069595, 43.0], [235.170807, 158.0], [251.166, 61.0], [264.308289, 57.0], [281.246094, 48.0], [303.497314, 173.0], [325.60379, 57.0], [359.997101, 45.0], [400.98941, 53.0], [413.218292, 169.0], [447.790894, 55.0], [462.197601, 55.0], [473.81311, 46.0], [485.390289, 50.0], [559.2771, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Fluorosalicylic acid (delta mass: 114.0387 Da; putative annotation: N/A; putative formula: C3H6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE90_507:scan:7808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349644", "EXTRACTSCAN": "28105", "SCANS": "28105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9400000000-3350e010cb4640368122"}, "peaks": [[50.002998, 23.0], [54.334202, 18.0], [61.007999, 25.0], [62.015701, 37.0], [62.963699, 29.0], [63.023499, 133.0], [64.018799, 20.0], [65.0028, 999.0], [65.039299, 56.0], [65.793098, 16.0], [65.9981, 139.0], [66.035797, 15.0], [73.008102, 130.0], [74.003197, 30.0], [75.023804, 67.0], [77.002998, 36.0], [84.130203, 17.0], [87.023903, 27.0], [89.003197, 164.0], [89.039497, 278.0], [91.018799, 592.0], [91.117104, 16.0], [93.034599, 41.0], [97.008698, 18.0], [99.0243, 26.0], [101.039803, 55.0], [113.039597, 141.0], [117.034599, 176.0], [121.027298, 19.0], [137.039795, 168.0], [138.047897, 21.0], [139.055298, 57.0], [141.034698, 71.0], [145.029297, 21.0], [145.706497, 15.0], [154.042801, 90.0], [165.035202, 110.0], [166.140396, 17.0], [167.050293, 76.0], [182.037201, 182.0], [183.044998, 18.0], [193.029099, 20.0], [195.045502, 66.0], [198.428299, 18.0], [211.040405, 21.0], [225.667206, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 74.1606 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_51_pellet-12d_3_IR02_NA_059:scan:621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349645", "EXTRACTSCAN": "28106", "SCANS": "28106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3390000000-1eb51357f7dfc235ca8a"}, "peaks": [[58.005402, 12.0], [59.013302, 111.0], [63.290001, 11.0], [71.013496, 192.0], [71.017197, 18.0], [72.992699, 23.0], [73.029198, 18.0], [83.013702, 20.0], [85.029404, 36.0], [87.008598, 24.0], [89.0243, 277.0], [95.013603, 16.0], [99.009003, 11.0], [101.024498, 295.0], [113.024399, 135.0], [119.034798, 78.0], [125.024498, 11.0], [143.0354, 36.0], [161.045593, 179.0], [179.056, 67.0], [252.850998, 10.0], [252.959702, 11.0], [253.092697, 999.0], [253.217194, 883.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 454.0907 Da; putative annotation: N/A; putative formula: C16H18N6O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349646", "EXTRACTSCAN": "28107", "SCANS": "28107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7790000000-9c40e7e8224caf7f0fd0"}, "peaks": [[53.207401, 28.0], [59.012501, 307.0], [67.880898, 30.0], [71.012398, 231.0], [73.028099, 81.0], [81.033302, 45.0], [85.028198, 55.0], [88.6744, 31.0], [89.023003, 163.0], [101.023003, 254.0], [102.3573, 27.0], [103.038597, 184.0], [117.033699, 36.0], [119.0336, 65.0], [125.023003, 194.0], [145.049896, 38.0], [163.060104, 162.0], [201.486099, 32.0], [207.352097, 30.0], [209.059097, 30.0], [247.082108, 59.0], [253.050095, 80.0], [281.04541, 999.0], [307.104401, 129.0], [476.215302, 35.0], [494.508087, 30.0], [585.422119, 30.0], [621.672485, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 46.0046 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "156.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Blank9:scan:3153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349647", "EXTRACTSCAN": "28108", "SCANS": "28108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9300000000-c1befc31c11cff2c36ee"}, "peaks": [[54.618599, 35.0], [58.0289, 39.0], [59.012798, 53.0], [63.146801, 36.0], [65.013397, 49.0], [66.033798, 39.0], [67.029099, 35.0], [68.0131, 36.0], [69.242897, 33.0], [71.012901, 58.0], [74.023697, 54.0], [83.024002, 222.0], [84.008102, 138.0], [84.989601, 216.0], [85.028397, 50.0], [85.928299, 35.0], [86.023697, 101.0], [88.002899, 999.0], [88.987, 98.0], [91.658897, 37.0], [92.0242, 76.0], [95.024002, 69.0], [96.008003, 59.0], [98.023697, 103.0], [98.034798, 47.0], [99.018799, 63.0], [104.925598, 35.0], [110.071404, 102.0], [111.018898, 81.0], [112.039398, 67.0], [112.051003, 44.0], [113.034599, 102.0], [114.0186, 120.0], [125.933197, 36.0], [127.982903, 76.0], [129.029602, 66.0], [131.537399, 38.0], [138.030396, 40.0], [138.055298, 36.0], [151.401398, 38.0], [156.029404, 61.0], [156.040604, 58.0], [156.065796, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 228.0994 Da; putative annotation: N/A; putative formula: C11H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-NEB24b:scan:6588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349648", "EXTRACTSCAN": "28109", "SCANS": "28109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kml-9600000000-8c603924d73f93c919a2"}, "peaks": [[58.004299, 35.0], [59.012199, 999.0], [67.492599, 22.0], [70.005898, 26.0], [71.012199, 898.0], [72.991402, 59.0], [73.027802, 521.0], [75.007103, 31.0], [79.958702, 23.0], [83.012199, 240.0], [85.027802, 175.0], [87.007103, 34.0], [89.022903, 108.0], [92.189598, 73.0], [96.958397, 34.0], [101.022797, 729.0], [111.429703, 23.0], [113.023003, 207.0], [119.033897, 46.0], [125.022797, 71.0], [131.033295, 49.0], [141.090698, 894.0], [143.033203, 34.0], [155.033798, 35.0], [161.043793, 86.0], [183.225494, 27.0], [194.345505, 27.0], [202.967499, 29.0], [239.388, 27.0], [267.071503, 49.0], [267.613495, 26.0], [287.103088, 28.0], [289.413208, 32.0], [344.569214, 26.0], [348.036285, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 621.5337 Da; putative annotation: N/A; putative formula: C38H71NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "800.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E8_NEG:scan:8438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349649", "EXTRACTSCAN": "28110", "SCANS": "28110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zor-9310000300-889edcb05cc6406f348c"}, "peaks": [[59.012402, 934.0], [71.012398, 524.0], [71.760002, 110.0], [77.210403, 107.0], [78.957703, 454.0], [87.392403, 130.0], [89.023102, 258.0], [91.540398, 127.0], [99.9244, 185.0], [100.931702, 163.0], [101.022903, 180.0], [115.919197, 199.0], [119.032997, 232.0], [178.128006, 130.0], [179.055801, 162.0], [253.216995, 151.0], [279.234802, 224.0], [290.442688, 126.0], [403.71991, 128.0], [478.984497, 138.0], [574.521118, 298.0], [744.637817, 173.0], [754.585876, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 578.4534 Da; putative annotation: N/A; putative formula: C39H64O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_4c:scan:5840", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349650", "EXTRACTSCAN": "28111", "SCANS": "28111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-6591100000-bcdd31acec53bd60abc4"}, "peaks": [[59.0126, 337.0], [71.012497, 229.0], [73.028198, 119.0], [78.957703, 156.0], [83.012398, 127.0], [85.028198, 117.0], [87.007401, 34.0], [89.023003, 207.0], [96.968102, 37.0], [97.028198, 57.0], [101.023003, 281.0], [112.039001, 73.0], [113.023102, 218.0], [115.0382, 22.0], [119.033501, 56.0], [125.023003, 29.0], [131.033401, 40.0], [142.0495, 80.0], [143.033493, 30.0], [152.994598, 42.0], [154.0495, 170.0], [161.044098, 76.0], [163.059998, 70.0], [179.054901, 40.0], [202.070801, 46.0], [205.070297, 474.0], [206.074005, 32.0], [214.618393, 39.0], [214.630707, 68.0], [221.064896, 26.0], [233.065506, 25.0], [238.890396, 31.0], [241.216003, 999.0], [242.219193, 95.0], [255.231903, 43.0], [281.248108, 27.0], [284.597595, 41.0], [325.113495, 26.0], [335.330109, 51.0], [336.333496, 25.0], [350.235504, 126.0], [377.209412, 24.0], [381.337585, 35.0], [436.377686, 189.0], [437.381195, 40.0], [438.392914, 28.0], [510.181, 99.0], [511.184692, 24.0], [570.200989, 76.0], [757.511719, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 468.2372 Da; putative annotation: N/A; putative formula: C25H32N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:6545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349651", "EXTRACTSCAN": "28112", "SCANS": "28112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9400010000-94290b9d44b3683e3217"}, "peaks": [[55.932499, 40.0], [56.608398, 40.0], [57.0331, 50.0], [58.004299, 78.0], [59.012299, 999.0], [62.1894, 45.0], [66.615501, 52.0], [71.012299, 743.0], [72.655701, 50.0], [73.027901, 150.0], [75.421204, 42.0], [84.0345, 53.0], [84.464104, 51.0], [85.028099, 292.0], [87.0075, 60.0], [89.022797, 616.0], [92.111298, 131.0], [95.012497, 117.0], [96.958603, 201.0], [101.023003, 672.0], [110.052002, 56.0], [113.023003, 606.0], [119.033401, 369.0], [143.033905, 114.0], [161.044495, 89.0], [164.176895, 53.0], [264.601013, 62.0], [437.600311, 60.0], [468.337402, 52.0], [543.279419, 122.0], [561.296387, 302.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 88.0161 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:8862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349652", "EXTRACTSCAN": "28113", "SCANS": "28113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bo-1930000000-a56f5c298ba3b8dd4b2e"}, "peaks": [[53.0429, 57.0], [54.023701, 55.0], [58.619999, 65.0], [60.470299, 50.0], [66.391502, 63.0], [69.996803, 63.0], [70.711899, 54.0], [71.221497, 53.0], [71.506897, 53.0], [76.523102, 62.0], [83.049698, 90.0], [110.709, 57.0], [113.801804, 68.0], [121.029404, 131.0], [130.648407, 58.0], [130.983505, 123.0], [137.024094, 500.0], [149.024597, 106.0], [158.978302, 403.0], [160.976395, 121.0], [163.040497, 119.0], [167.937103, 64.0], [175.039703, 60.0], [176.011597, 193.0], [177.019196, 95.0], [179.034897, 722.0], [182.954697, 70.0], [191.034698, 999.0], [207.030502, 156.0], [207.066895, 147.0], [219.030197, 91.0], [222.053299, 88.0], [223.061005, 579.0], [224.065308, 102.0], [237.848907, 68.0], [251.056198, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 76.0239 Da; putative annotation: N/A; putative formula: H4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run640:scan:1407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349653", "EXTRACTSCAN": "28114", "SCANS": "28114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-159d94d27e6050e21c6f"}, "peaks": [[52.462799, 21.0], [53.7985, 22.0], [56.304001, 20.0], [57.806801, 23.0], [59.0131, 84.0], [59.980701, 29.0], [62.8573, 24.0], [66.800003, 26.0], [79.957001, 202.0], [87.945702, 27.0], [93.034401, 197.0], [94.037804, 173.0], [121.029503, 556.0], [122.032898, 617.0], [123.045197, 912.0], [124.0485, 999.0], [166.054398, 629.0], [181.502304, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP015513 2-Hydroxyphenylacetic acid|2-(2-hydroxyphenyl)acetic acid (delta mass: 56.0095 Da; putative annotation: N/A; putative formula: C3H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349654", "EXTRACTSCAN": "28115", "SCANS": "28115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-e453c93b05801cb0d470"}, "peaks": [[87.058998, 21.0], [105.035004, 35.0], [119.029701, 50.0], [119.049698, 50.0], [120.044601, 75.0], [120.051804, 50.0], [121.050697, 63.0], [133.031204, 131.0], [134.066803, 26.0], [135.065796, 139.0], [144.0522, 27.0], [145.049896, 82.0], [147.035095, 124.0], [148.035599, 490.0], [149.032898, 14.0], [160.039902, 43.0], [161.043701, 152.0], [161.053101, 29.0], [162.056396, 362.0], [163.057404, 999.0], [164.062195, 226.0], [170.930298, 30.0], [177.017395, 68.0], [189.036896, 94.0], [192.045395, 212.0], [207.062698, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 234.163 Da; putative annotation: N/A; putative formula: C15H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_A2_281:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349655", "EXTRACTSCAN": "28116", "SCANS": "28116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9417000000-c2b22923eb8798b00747"}, "peaks": [[59.0131, 205.0], [71.013397, 388.0], [73.028999, 146.0], [76.515701, 33.0], [81.445999, 29.0], [85.029297, 55.0], [89.024101, 93.0], [91.039803, 165.0], [91.690598, 35.0], [97.029198, 45.0], [99.0084, 58.0], [101.024498, 311.0], [112.112198, 36.0], [113.024399, 45.0], [125.024399, 57.0], [133.050705, 114.0], [161.045303, 57.0], [194.980392, 40.0], [235.082001, 72.0], [245.066605, 36.0], [291.181213, 72.0], [365.217987, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 214.1224 Da; putative annotation: N/A; putative formula: C12H14N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349656", "EXTRACTSCAN": "28117", "SCANS": "28117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-7901100000-0afa00a72d20ef4072de"}, "peaks": [[54.647301, 42.0], [55.019299, 33.0], [56.902302, 36.0], [57.035099, 42.0], [59.014099, 914.0], [59.017899, 45.0], [69.9515, 34.0], [71.014198, 469.0], [73.0298, 173.0], [75.009102, 41.0], [83.014198, 97.0], [85.0298, 304.0], [87.009399, 57.0], [89.024696, 579.0], [91.733704, 35.0], [94.014099, 37.0], [95.014603, 58.0], [97.8862, 33.0], [99.009201, 53.0], [101.024902, 828.0], [113.025002, 310.0], [119.035599, 231.0], [119.051003, 209.0], [129.020004, 77.0], [131.035904, 51.0], [143.035706, 73.0], [145.030197, 123.0], [161.046295, 194.0], [163.040802, 999.0], [172.042892, 42.0], [177.041107, 115.0], [179.057495, 129.0], [185.023804, 135.0], [201.114594, 148.0], [227.033401, 47.0], [247.119507, 36.0], [289.080414, 41.0], [295.027313, 55.0], [323.085388, 128.0], [329.028107, 43.0], [341.095612, 223.0], [363.069397, 262.0], [384.249908, 37.0], [409.104889, 390.0], [409.177612, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 327.0951 Da; putative annotation: N/A; putative formula: C14H17NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C9:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349657", "EXTRACTSCAN": "28118", "SCANS": "28118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9610000000-7720d0b431dfae10e39d"}, "peaks": [[59.013199, 202.0], [62.678799, 123.0], [63.087002, 101.0], [71.013298, 599.0], [89.024101, 999.0], [89.546997, 128.0], [101.024399, 217.0], [109.046097, 158.0], [113.024696, 182.0], [125.024399, 409.0], [129.956604, 121.0], [131.034698, 177.0], [149.0457, 176.0], [293.088409, 328.0], [303.997192, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 95.0372 Da; putative annotation: N/A; putative formula: C5H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_17-03:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349658", "EXTRACTSCAN": "28119", "SCANS": "28119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9840000000-1e35e9809c996f5e23cf"}, "peaks": [[59.013302, 107.0], [71.013496, 128.0], [72.992699, 86.0], [74.024399, 142.0], [78.958702, 101.0], [83.050102, 54.0], [85.029297, 62.0], [87.008698, 186.0], [88.040298, 59.0], [89.024399, 999.0], [96.969704, 327.0], [100.040497, 121.0], [101.024597, 122.0], [108.0457, 49.0], [110.061302, 49.0], [110.985397, 85.0], [111.045303, 73.0], [112.040604, 53.0], [113.024696, 106.0], [114.056198, 63.0], [115.003899, 69.0], [115.040199, 87.0], [116.071999, 128.0], [125.060898, 47.0], [128.035706, 148.0], [128.072006, 74.0], [139.040298, 72.0], [141.056, 45.0], [142.051102, 99.0], [142.087601, 96.0], [144.067001, 52.0], [146.082596, 46.0], [153.056, 140.0], [158.045898, 45.0], [169.051102, 48.0], [172.098297, 83.0], [174.077301, 53.0], [186.077301, 76.0], [188.093094, 92.0], [200.1409, 51.0], [204.088303, 148.0], [214.108704, 47.0], [215.056793, 59.0], [216.088104, 60.0], [231.078003, 84.0], [232.083893, 91.0], [234.098404, 46.0], [273.062012, 66.0], [274.093597, 517.0], [274.129211, 53.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 206.2044 Da; putative annotation: N/A; putative formula: C15H26)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G10:scan:1581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349659", "EXTRACTSCAN": "28120", "SCANS": "28120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-9604000000-e8a2dc5de8fc6d52b2e9"}, "peaks": [[52.624699, 24.0], [53.567402, 25.0], [55.018299, 41.0], [56.969501, 25.0], [57.033699, 39.0], [59.013199, 393.0], [59.404999, 26.0], [62.2416, 25.0], [71.013298, 443.0], [73.028999, 305.0], [75.008499, 36.0], [79.950996, 27.0], [83.013496, 139.0], [85.029099, 337.0], [89.024101, 105.0], [99.008698, 120.0], [101.0243, 999.0], [102.877998, 27.0], [113.0242, 247.0], [161.0457, 135.0], [182.229599, 36.0], [196.319, 36.0], [199.907196, 30.0], [347.243988, 796.0], [350.700409, 35.0], [367.231689, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100878 N-Acetyl-DL-glutamic acid|Ac-Glu|N-Acetyl-DL-glutamate|N-Acetylglutamate|2-(Acetylamino)pentanedioic Acid (delta mass: 184.1832 Da; putative annotation: N/A; putative formula: C12H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:54_b3t4_double_KO_4uL:scan:3724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349660", "EXTRACTSCAN": "28121", "SCANS": "28121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-3f3dd5948be8b47470a5"}, "peaks": [[54.074299, 34.0], [55.540901, 27.0], [58.0285, 31.0], [58.972, 26.0], [59.012699, 76.0], [71.993896, 32.0], [78.516899, 31.0], [79.459999, 30.0], [100.0756, 67.0], [102.055099, 492.0], [128.034302, 999.0], [144.065994, 113.0], [146.044601, 205.0], [170.044998, 110.0], [188.055298, 48.0], [218.920395, 32.0], [243.196701, 148.0], [290.464691, 43.0], [372.237701, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gallic acid (delta mass: 176.1567 Da; putative annotation: N/A; putative formula: C13H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_34a_NEG:scan:3651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349661", "EXTRACTSCAN": "28122", "SCANS": "28122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfs-5159000000-a869668d375b5de93a2e"}, "peaks": [[59.012798, 394.0], [69.033501, 67.0], [71.012802, 72.0], [71.049103, 46.0], [77.005699, 56.0], [78.9179, 485.0], [78.958199, 63.0], [79.956299, 75.0], [80.915802, 451.0], [80.964203, 75.0], [83.049301, 83.0], [96.959099, 126.0], [121.101097, 72.0], [137.023407, 46.0], [147.117294, 84.0], [171.101898, 51.0], [173.132599, 45.0], [175.149002, 93.0], [201.164001, 49.0], [218.575195, 241.0], [228.989105, 45.0], [229.194595, 77.0], [239.181, 93.0], [240.988403, 51.0], [253.161194, 46.0], [255.175903, 219.0], [256.985809, 71.0], [257.191498, 280.0], [259.207397, 78.0], [264.989105, 130.0], [273.185791, 124.0], [278.986786, 76.0], [283.170898, 215.0], [283.207794, 82.0], [284.995392, 115.0], [300.976013, 66.0], [301.143402, 80.0], [301.181396, 999.0], [301.217102, 126.0], [304.987488, 199.0], [309.15329, 129.0], [316.985199, 49.0], [324.990814, 82.0], [344.758392, 128.0], [344.979401, 136.0], [345.055786, 47.0], [345.133087, 141.0], [345.17099, 364.0], [345.209412, 268.0], [345.264801, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 388.2454 Da; putative annotation: N/A; putative formula: C24H38P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_F8_727:scan:1340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349662", "EXTRACTSCAN": "28123", "SCANS": "28123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9200005000-c41a5a2958cac5e7bd79"}, "peaks": [[59.012798, 118.0], [60.1343, 19.0], [67.141197, 18.0], [67.481796, 18.0], [69.4814, 38.0], [71.012901, 108.0], [71.2276, 20.0], [72.992203, 28.0], [73.028801, 41.0], [75.008003, 999.0], [75.704201, 18.0], [81.9683, 22.0], [83.013199, 27.0], [85.0289, 60.0], [87.008003, 27.0], [95.013802, 32.0], [97.029198, 67.0], [99.008499, 52.0], [101.0243, 62.0], [113.024399, 94.0], [115.039803, 27.0], [117.019402, 67.0], [125.024399, 110.0], [132.131302, 20.0], [143.035004, 59.0], [183.030197, 28.0], [201.041595, 43.0], [219.051605, 29.0], [383.00351, 23.0], [405.250397, 60.0], [459.739502, 21.0], [567.302002, 31.0], [607.2995, 90.0], [625.306702, 978.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(Difluoromethoxy)-1H-indole-2-carboxylic acid (delta mass: 209.1567 Da; putative annotation: N/A; putative formula: C16H19NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_09-03:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349663", "EXTRACTSCAN": "28124", "SCANS": "28124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-7b73d2496c2dce701d10"}, "peaks": [[58.029202, 74.0], [82.029404, 14.0], [88.0401, 17.0], [96.9599, 18.0], [96.969398, 24.0], [114.056099, 999.0], [115.059402, 61.0], [127.087502, 11.0], [128.0354, 15.0], [137.072006, 111.0], [138.056107, 71.0], [155.082703, 54.0], [181.061798, 64.0], [195.113998, 14.0], [213.124603, 11.0], [226.156204, 91.0], [227.159805, 13.0], [241.119598, 12.0], [270.146088, 26.0], [276.13501, 20.0], [391.198914, 63.0], [392.202301, 14.0], [435.189514, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 139.1359 Da; putative annotation: N/A; putative formula: C9H17N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349664", "EXTRACTSCAN": "28125", "SCANS": "28125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdo-9650000000-1cb413100df58b562687"}, "peaks": [[55.018101, 71.0], [57.033699, 29.0], [59.0131, 482.0], [71.009201, 16.0], [71.013199, 346.0], [72.992401, 19.0], [73.028801, 206.0], [83.013298, 104.0], [85.0289, 224.0], [86.000397, 21.0], [87.008202, 27.0], [89.023903, 75.0], [95.013496, 11.0], [97.028999, 15.0], [99.0084, 79.0], [101.024101, 713.0], [101.030998, 11.0], [113.0242, 178.0], [119.034698, 23.0], [129.019302, 11.0], [129.128403, 13.0], [143.034302, 23.0], [159.029907, 32.0], [161.045395, 187.0], [205.036697, 11.0], [291.146606, 15.0], [291.181213, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3-methoxybenzoic acid (delta mass: 29.0346 Da; putative annotation: N/A; putative formula: H3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_B12:scan:581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349665", "EXTRACTSCAN": "28126", "SCANS": "28126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-36cc3df2399e17796a63"}, "peaks": [[57.033798, 88.0], [59.013199, 84.0], [81.033997, 65.0], [97.029297, 441.0], [99.044899, 60.0], [108.021599, 333.0], [109.029404, 393.0], [109.065697, 391.0], [111.008698, 139.0], [123.008598, 128.0], [123.044998, 140.0], [124.016296, 169.0], [135.008301, 80.0], [135.081299, 116.0], [137.060196, 123.0], [138.032501, 75.0], [152.011307, 999.0], [153.019196, 969.0], [153.092102, 315.0], [166.998306, 97.0], [167.034607, 129.0], [182.022095, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 780.5404 Da; putative annotation: N/A; putative formula: C45H72N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.596000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:14359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349666", "EXTRACTSCAN": "28127", "SCANS": "28127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-8490000000-01b231c427dc784fb5f6"}, "peaks": [[53.438301, 99.0], [57.4468, 98.0], [59.0131, 310.0], [62.8536, 118.0], [65.069801, 96.0], [66.189201, 103.0], [67.469398, 106.0], [67.524696, 88.0], [71.013199, 153.0], [73.402603, 114.0], [78.3899, 104.0], [78.463997, 130.0], [80.777702, 95.0], [81.534897, 110.0], [82.584099, 128.0], [84.1147, 120.0], [87.008202, 156.0], [89.024002, 470.0], [90.600601, 122.0], [97.029404, 146.0], [101.0242, 507.0], [113.024498, 174.0], [126.075996, 107.0], [139.379898, 118.0], [161.044693, 109.0], [174.391693, 122.0], [182.478897, 114.0], [190.602402, 139.0], [235.083405, 145.0], [255.232803, 968.0], [256.236389, 197.0], [263.510712, 115.0], [271.072815, 124.0], [271.496613, 116.0], [277.217102, 999.0], [278.220398, 246.0], [399.056305, 129.0], [423.731415, 124.0], [533.654297, 145.0], [742.635986, 155.0], [747.229675, 144.0], [835.510193, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 458.2778 Da; putative annotation: N/A; putative formula: C26H38N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:8052", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349667", "EXTRACTSCAN": "28128", "SCANS": "28128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9300010000-0ce24c34aa5e6d856157"}, "peaks": [[55.018799, 117.0], [57.034401, 214.0], [59.013699, 171.0], [71.013603, 153.0], [75.008499, 969.0], [76.011803, 151.0], [85.029297, 999.0], [86.032997, 152.0], [113.0243, 666.0], [114.028503, 135.0], [157.015305, 111.0], [178.284393, 182.0], [216.147202, 118.0], [310.675903, 115.0], [539.621826, 119.0], [572.25592, 108.0], [573.435181, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 248.0526 Da; putative annotation: N/A; putative formula: C9H12O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097025_n:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349668", "EXTRACTSCAN": "28129", "SCANS": "28129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-3913000000-6e8493e5b484708d38e6"}, "peaks": [[54.179798, 61.0], [59.012199, 142.0], [61.994801, 51.0], [66.215202, 60.0], [69.404503, 56.0], [71.012001, 53.0], [73.489601, 53.0], [77.003799, 53.0], [78.957397, 191.0], [80.536598, 60.0], [80.752098, 61.0], [84.447197, 53.0], [89.022903, 81.0], [91.656197, 61.0], [95.521301, 58.0], [96.968201, 77.0], [101.0233, 64.0], [114.122498, 63.0], [131.031799, 60.0], [135.044006, 63.0], [149.059799, 279.0], [154.603394, 58.0], [165.054794, 999.0], [167.0345, 84.0], [167.070404, 481.0], [175.096405, 178.0], [176.7043, 77.0], [179.070297, 584.0], [195.065704, 106.0], [213.076706, 175.0], [221.081604, 113.0], [264.417786, 60.0], [265.107605, 145.0], [311.078705, 94.0], [315.125305, 234.0], [327.11969, 76.0], [337.105499, 338.0], [345.134888, 89.0], [363.145294, 337.0], [399.83609, 59.0], [465.602112, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 102.1772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-44_NEG:scan:2120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349669", "EXTRACTSCAN": "28130", "SCANS": "28130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-2290000000-41fcdec4c8b9eb9a2b43"}, "peaks": [[61.1987, 61.0], [63.284901, 57.0], [63.4706, 64.0], [64.423103, 69.0], [67.587997, 57.0], [70.194603, 83.0], [78.859497, 83.0], [83.941399, 63.0], [88.579597, 70.0], [94.846397, 107.0], [101.739403, 69.0], [102.981697, 66.0], [148.179901, 67.0], [151.045303, 71.0], [151.508606, 66.0], [176.712799, 71.0], [183.195297, 63.0], [186.744598, 105.0], [189.040802, 70.0], [198.856903, 74.0], [205.789902, 74.0], [211.206696, 113.0], [224.208405, 139.0], [225.222595, 999.0], [235.681595, 82.0], [246.144104, 69.0], [253.2155, 148.0], [271.226501, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 43.9741 Da; putative annotation: N/A; putative formula: CS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080933:global_negative_QC8_3:scan:1205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349670", "EXTRACTSCAN": "28131", "SCANS": "28131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0490000000-7bedc9866faf1d9c75a2"}, "peaks": [[157.117004, 220.0], [171.111496, 38.0], [185.122604, 291.0], [201.072296, 999.0], [215.082596, 74.0], [229.091293, 117.0], [245.145493, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 13.7533 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.789000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_37b_NEG:scan:239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349671", "EXTRACTSCAN": "28132", "SCANS": "28132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9530000000-3931894a7966dbb45eea"}, "peaks": [[57.0336, 59.0], [59.012901, 429.0], [62.351299, 58.0], [64.937698, 65.0], [66.5784, 56.0], [69.0336, 105.0], [71.012802, 543.0], [72.991898, 227.0], [73.028603, 309.0], [75.007698, 573.0], [78.917801, 457.0], [80.915802, 728.0], [80.963898, 105.0], [80.997299, 90.0], [83.012604, 122.0], [85.028397, 606.0], [87.007797, 246.0], [89.0233, 110.0], [95.012703, 101.0], [96.959099, 420.0], [96.992104, 98.0], [99.007797, 144.0], [101.0233, 162.0], [103.002701, 128.0], [110.975197, 134.0], [112.606697, 65.0], [112.921799, 117.0], [113.023499, 426.0], [115.002701, 224.0], [117.017998, 99.0], [124.987, 126.0], [125.872704, 152.0], [126.872498, 233.0], [129.018707, 104.0], [131.0336, 119.0], [147.029297, 114.0], [149.060196, 58.0], [157.861893, 126.0], [158.862503, 117.0], [160.945007, 66.0], [162.952805, 140.0], [163.075607, 142.0], [163.088501, 64.0], [163.112, 381.0], [170.882507, 89.0], [175.022507, 56.0], [206.788696, 999.0], [207.050507, 772.0], [207.084, 108.0], [207.102798, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyisophthalic acid (delta mass: 43.9893 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:2050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349672", "EXTRACTSCAN": "28133", "SCANS": "28133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9870000000-de3d355357da18121311"}, "peaks": [[59.012501, 18.0], [63.022701, 57.0], [65.001999, 49.0], [65.0383, 93.0], [67.017601, 25.0], [68.996902, 50.0], [69.033203, 21.0], [70.801598, 17.0], [75.022697, 33.0], [79.955902, 37.0], [81.033203, 19.0], [83.049004, 14.0], [91.0177, 150.0], [93.033302, 622.0], [95.012604, 114.0], [95.049004, 72.0], [96.9589, 999.0], [99.080299, 96.0], [107.012497, 29.0], [107.049103, 16.0], [109.028198, 49.0], [109.0644, 29.0], [111.007401, 15.0], [111.0439, 23.0], [119.012398, 221.0], [121.027901, 19.0], [123.0438, 221.0], [133.028198, 56.0], [135.007401, 24.0], [137.012299, 19.0], [137.023102, 662.0], [137.034103, 15.0], [137.059296, 56.0], [145.085693, 246.0], [149.059601, 29.0], [151.039001, 33.0], [163.002502, 193.0], [165.018295, 35.0], [177.018402, 29.0], [180.042603, 20.0], [181.013306, 117.0], [181.049606, 29.0], [195.029099, 160.0], [195.065796, 25.0], [206.992706, 556.0], [224.986694, 19.0], [225.003693, 744.0], [225.041901, 591.0], [225.077606, 46.0], [225.113297, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 180.098 Da; putative annotation: N/A; putative formula: C4H8N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC02_Hilic_neg:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349673", "EXTRACTSCAN": "28134", "SCANS": "28134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-6900000000-0748cb1dbcde5f202c68"}, "peaks": [[61.987801, 999.0], [79.953598, 39.0], [81.953201, 41.0], [86.065598, 11.0], [88.043999, 16.0], [99.018898, 11.0], [108.023903, 32.0], [143.119705, 14.0], [151.025894, 747.0], [153.106003, 24.0], [166.056, 221.0], [167.059296, 145.0], [168.052902, 238.0], [169.0513, 131.0], [186.086807, 10.0], [214.162201, 17.0], [258.914398, 12.0], [272.067993, 47.0], [286.90509, 19.0], [286.930695, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380872-01!(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid (delta mass: 304.0619 Da; putative annotation: N/A; putative formula: C12H16O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C12_GC12_01_3122:scan:227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349674", "EXTRACTSCAN": "28135", "SCANS": "28135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0950000000-f61e401572222c9c1826"}, "peaks": [[100.6772, 14.0], [109.031303, 96.0], [121.0271, 50.0], [123.044701, 105.0], [134.036194, 21.0], [141.935501, 20.0], [145.036896, 21.0], [147.041595, 16.0], [150.029007, 14.0], [151.038498, 96.0], [161.020599, 37.0], [163.039703, 102.0], [165.017502, 18.0], [165.059296, 108.0], [174.031097, 16.0], [178.0271, 13.0], [179.039703, 49.0], [181.0504, 629.0], [187.004303, 14.0], [189.021393, 108.0], [191.036102, 461.0], [209.044998, 99.0], [211.712097, 10.0], [217.016998, 18.0], [235.024902, 133.0], [253.035599, 999.0], [254.044693, 56.0], [302.069, 12.0], [447.095215, 84.0], [447.408905, 18.0], [447.528503, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 892.2996 Da; putative annotation: N/A; putative formula: C34H56N2O23S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1071.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_22:scan:1048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349675", "EXTRACTSCAN": "28136", "SCANS": "28136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-6920100000-960a2adf7eaf3f564c47"}, "peaks": [[59.012402, 449.0], [68.996696, 136.0], [69.033203, 124.0], [71.012398, 321.0], [72.991798, 26.0], [73.028099, 24.0], [85.028099, 43.0], [89.023003, 695.0], [93.033302, 35.0], [95.012199, 25.0], [99.007401, 64.0], [101.023102, 999.0], [113.023201, 292.0], [119.033897, 364.0], [119.0485, 167.0], [119.875298, 22.0], [121.028198, 358.0], [123.043602, 43.0], [131.033707, 61.0], [143.034302, 102.0], [147.043594, 32.0], [153.018295, 60.0], [153.054794, 54.0], [161.0448, 68.0], [163.039001, 32.0], [179.055206, 141.0], [179.069504, 40.0], [181.0504, 38.0], [182.098694, 27.0], [191.035294, 26.0], [205.139008, 22.0], [223.060806, 479.0], [224.914505, 25.0], [265.073792, 25.0], [275.947906, 24.0], [299.11319, 260.0], [333.298889, 21.0], [385.111786, 47.0], [403.124512, 26.0], [421.151703, 159.0], [453.140594, 287.0], [523.184387, 136.0], [550.706299, 25.0], [623.484375, 23.0], [628.525574, 24.0], [646.907593, 27.0], [802.073425, 28.0], [1028.328003, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(1H-Benzimidazol-2-ylamino)-1-propanol (delta mass: 73.0666 Da; putative annotation: N/A; putative formula: C2H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-7_neg_1:scan:3380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349676", "EXTRACTSCAN": "28137", "SCANS": "28137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-114da9fa24e14cafb360"}, "peaks": [[148.0522, 188.0], [177.127899, 23.0], [190.099503, 189.0], [204.115402, 17.0], [205.123001, 999.0], [206.094498, 56.0], [219.102707, 14.0], [245.154907, 10.0], [263.165192, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 599.5155 Da; putative annotation: N/A; putative formula: C36H65N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "778.572000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC139:scan:4360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349677", "EXTRACTSCAN": "28138", "SCANS": "28138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gr-9701000300-3b138ea6b6393812cdad"}, "peaks": [[59.012299, 515.0], [61.986801, 229.0], [68.994301, 218.0], [71.012398, 453.0], [76.716003, 92.0], [80.932899, 100.0], [89.023003, 743.0], [101.023102, 167.0], [112.984497, 822.0], [119.034203, 148.0], [119.536697, 107.0], [130.892303, 108.0], [150.187103, 107.0], [173.232407, 114.0], [179.055206, 175.0], [187.947098, 139.0], [225.223007, 131.0], [280.946686, 124.0], [326.26889, 462.0], [400.122009, 131.0], [732.5625, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Metanephrine (delta mass: 189.025 Da; putative annotation: N/A; putative formula: C7H3N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:2763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349678", "EXTRACTSCAN": "28139", "SCANS": "28139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0911000000-8d2fe5e9aecc1860e9c0"}, "peaks": [[82.031898, 23.0], [89.038696, 12.0], [107.051102, 169.0], [107.065002, 13.0], [112.042297, 20.0], [114.057602, 20.0], [119.050797, 324.0], [135.045105, 168.0], [142.077805, 30.0], [150.091202, 15.0], [156.028595, 24.0], [163.040604, 228.0], [180.469299, 13.0], [181.050201, 999.0], [184.067307, 17.0], [185.085495, 34.0], [196.098297, 132.0], [203.029404, 99.0], [222.076599, 38.0], [240.084198, 59.0], [263.137299, 31.0], [297.110107, 125.0], [311.169403, 33.0], [323.123688, 45.0], [341.156189, 81.0], [341.182312, 46.0], [355.183014, 36.0], [385.083588, 37.0], [385.133606, 74.0], [385.215088, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 556.1596 Da; putative annotation: N/A; putative formula: C22H32N6O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:1443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349679", "EXTRACTSCAN": "28140", "SCANS": "28140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5619000000-d69fcd88b5025b194077"}, "peaks": [[59.012402, 243.0], [59.015202, 46.0], [59.1315, 47.0], [71.012398, 168.0], [73.9002, 51.0], [81.333702, 44.0], [88.038902, 50.0], [89.023003, 84.0], [101.023201, 240.0], [112.984703, 76.0], [113.023201, 130.0], [115.187302, 54.0], [137.023407, 66.0], [147.461899, 57.0], [161.045898, 62.0], [161.059296, 53.0], [181.780899, 58.0], [182.704193, 49.0], [207.401993, 61.0], [208.419296, 58.0], [219.066406, 79.0], [258.932587, 60.0], [326.921814, 61.0], [369.097809, 999.0], [370.101288, 90.0], [389.873993, 64.0], [530.212585, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltyramine (delta mass: 62.0001 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:Resusp_Mix_2_NEG:scan:3807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349680", "EXTRACTSCAN": "28141", "SCANS": "28141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9810000000-23f2552065086e8f7457"}, "peaks": [[57.0336, 77.0], [58.028801, 999.0], [62.5154, 35.0], [77.6371, 34.0], [95.049004, 106.0], [103.114601, 31.0], [107.049797, 70.0], [109.028702, 77.0], [109.064102, 46.0], [119.049004, 130.0], [125.059998, 86.0], [128.034393, 192.0], [137.049301, 47.0], [137.060196, 372.0], [178.086395, 75.0], [225.230804, 89.0], [240.087906, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LQB00203 PE 40:4 (delta mass: 162.056 Da; putative annotation: N/A; putative formula: C5H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "956.627000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_1_NEG_C18:scan:13858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349681", "EXTRACTSCAN": "28142", "SCANS": "28142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0359000000-3e1e11b358c0b4917c7a"}, "peaks": [[78.958801, 64.0], [97.701897, 16.0], [101.443901, 15.0], [102.433899, 16.0], [102.537598, 18.0], [102.897102, 17.0], [106.454102, 19.0], [114.316597, 18.0], [124.623001, 19.0], [140.011902, 66.0], [152.995697, 68.0], [178.283905, 39.0], [179.913193, 20.0], [196.038498, 36.0], [283.264709, 637.0], [287.27359, 28.0], [331.264893, 999.0], [331.299988, 15.0], [332.269196, 24.0], [419.257385, 32.0], [424.044098, 20.0], [459.858887, 17.0], [480.310608, 37.0], [794.572998, 72.0], [937.925171, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 370.3115 Da; putative annotation: N/A; putative formula: C21H43N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.368000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:5521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349682", "EXTRACTSCAN": "28143", "SCANS": "28143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9306140000-7aea127b687851a5735f"}, "peaks": [[59.014198, 999.0], [71.014099, 260.0], [73.029999, 202.0], [74.447701, 71.0], [89.025597, 74.0], [101.025398, 155.0], [103.923599, 68.0], [113.025597, 183.0], [127.003998, 97.0], [161.046295, 102.0], [325.184387, 137.0], [327.197113, 413.0], [345.210114, 295.0], [345.306885, 151.0], [389.174408, 76.0], [489.259491, 327.0], [507.268311, 265.0], [549.248413, 485.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 179.0352 Da; putative annotation: N/A; putative formula: C6H14NO-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349683", "EXTRACTSCAN": "28144", "SCANS": "28144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0603-9800000000-70a18573171086379634"}, "peaks": [[51.8825, 69.0], [56.908901, 81.0], [58.923698, 69.0], [59.013199, 906.0], [59.208698, 72.0], [62.865398, 71.0], [63.574699, 78.0], [70.470703, 80.0], [71.013298, 660.0], [72.008499, 390.0], [72.045197, 106.0], [72.992599, 94.0], [74.024597, 90.0], [85.029297, 119.0], [89.0242, 357.0], [92.039398, 200.0], [92.045303, 193.0], [92.483398, 86.0], [99.690102, 99.0], [99.925797, 124.0], [101.021896, 438.0], [113.015701, 204.0], [114.044403, 120.0], [116.059601, 368.0], [119.0196, 211.0], [120.886803, 168.0], [124.584602, 85.0], [126.041199, 497.0], [135.016907, 127.0], [142.074005, 110.0], [144.052994, 999.0], [145.055893, 97.0], [186.067398, 167.0], [225.081696, 132.0], [244.0448, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of rac-trans-3-Hydroxy-1-methyl-2-pyrrolidinone-5-(3-pyridinyl)carboxylic acid (delta mass: 111.0322 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_80_metabolomics_neg:scan:976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349684", "EXTRACTSCAN": "28145", "SCANS": "28145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3392000000-96faec1cd4909a4c7ea5"}, "peaks": [[50.4305, 77.0], [83.705597, 88.0], [86.023804, 366.0], [97.0289, 76.0], [128.034607, 118.0], [142.531693, 86.0], [147.055695, 211.0], [168.386002, 78.0], [197.071304, 119.0], [215.082504, 999.0], [259.072906, 277.0], [284.105103, 125.0], [302.114594, 212.0], [346.103699, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU115456 4-Phenylphenol (delta mass: 44.0839 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_508:scan:7793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349685", "EXTRACTSCAN": "28146", "SCANS": "28146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9100000000-ec2674d7c35a81d6d643"}, "peaks": [[65.0028, 30.0], [65.039299, 12.0], [91.018799, 726.0], [92.0504, 40.0], [93.0345, 999.0], [93.053596, 34.0], [94.037804, 22.0], [135.008896, 115.0], [141.071106, 11.0], [143.050598, 16.0], [153.019501, 66.0], [169.066101, 57.0], [213.056, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-Resorcylic acid (delta mass: 2.0034 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "155.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-rf:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349686", "EXTRACTSCAN": "28147", "SCANS": "28147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300000000-4319d0f2607ee68e54a0"}, "peaks": [[41.000301, 217.0], [42.005299, 55.0], [43.004002, 70.0], [59.0098, 999.0], [65.035797, 448.0], [66.038101, 61.0], [67.014702, 389.0], [68.018204, 33.0], [69.019897, 38.0], [76.965698, 81.0], [91.015701, 334.0], [92.015999, 13.0], [93.020401, 73.0], [94.976997, 13.0], [109.026398, 721.0], [110.029503, 47.0], [111.026901, 151.0], [135.003204, 92.0], [137.007706, 47.0], [153.014999, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349687", "EXTRACTSCAN": "28148", "SCANS": "28148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9830000000-0f2b4a5019d700282a88"}, "peaks": [[55.017799, 11.0], [57.033501, 144.0], [59.012699, 127.0], [72.991898, 41.0], [73.028297, 39.0], [83.012802, 14.0], [83.049103, 17.0], [84.020599, 13.0], [85.028397, 999.0], [87.007698, 69.0], [99.007698, 12.0], [101.0233, 18.0], [103.002602, 35.0], [111.0439, 33.0], [115.002602, 10.0], [115.039001, 23.0], [117.018204, 252.0], [127.039101, 88.0], [129.018295, 325.0], [129.054703, 11.0], [147.003601, 27.0], [147.0289, 40.0], [155.033997, 142.0], [162.998703, 13.0], [171.028702, 12.0], [189.0401, 11.0], [190.993393, 104.0], [191.018997, 142.0], [199.023895, 127.0], [217.034805, 136.0], [234.983704, 177.0], [235.009094, 171.0], [235.045898, 47.0], [235.117996, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 278.152 Da; putative annotation: N/A; putative formula: C11H19N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Top-T2-3-E068_IR002__230:scan:1485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349688", "EXTRACTSCAN": "28149", "SCANS": "28149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9100000000-fa37d6b81ded0941a1ad"}, "peaks": [[51.685398, 116.0], [53.0023, 112.0], [59.0121, 999.0], [61.986698, 593.0], [68.629097, 204.0], [71.0121, 897.0], [73.027901, 278.0], [79.713402, 122.0], [85.027603, 285.0], [87.006897, 179.0], [101.022697, 270.0], [116.143799, 137.0], [120.576103, 151.0], [163.059799, 169.0], [273.164612, 157.0], [442.392487, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 508.3059 Da; putative annotation: [(1R)-1-[(2S,4aR,4bS,7S,8aS)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl] acetate; putative formula: C28H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:8711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349689", "EXTRACTSCAN": "28150", "SCANS": "28150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9500604000-e89d263fe7bf2ef8c5d7"}, "peaks": [[50.098801, 11.0], [55.018002, 22.0], [57.0336, 33.0], [59.012901, 436.0], [69.033699, 21.0], [69.214104, 11.0], [69.566498, 12.0], [71.012901, 357.0], [73.028603, 147.0], [83.012901, 56.0], [85.028702, 193.0], [87.008102, 21.0], [89.023598, 112.0], [95.013, 52.0], [97.028702, 32.0], [99.007896, 40.0], [101.023598, 336.0], [103.0392, 97.0], [113.023598, 222.0], [119.034203, 37.0], [124.015999, 16.0], [125.023697, 40.0], [142.026505, 41.0], [143.034302, 63.0], [145.050003, 23.0], [159.029099, 13.0], [161.045105, 67.0], [161.895798, 11.0], [163.060806, 37.0], [205.196304, 18.0], [213.0952, 13.0], [274.759705, 12.0], [303.233307, 59.0], [303.496185, 30.0], [303.5159, 26.0], [319.228699, 49.0], [420.824707, 12.0], [463.270691, 999.0], [481.279999, 22.0], [488.014404, 16.0], [495.298798, 15.0], [609.328979, 765.0], [641.35498, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 364.1733 Da; putative annotation: 3-Methylbutyl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside; putative formula: C16H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-SIR24d:scan:6584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349690", "EXTRACTSCAN": "28151", "SCANS": "28151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rb-9400300000-97a656e99bf135930c6e"}, "peaks": [[55.0173, 16.0], [55.022301, 18.0], [55.0247, 39.0], [56.9613, 12.0], [57.0331, 75.0], [58.004398, 20.0], [59.009201, 27.0], [59.012199, 497.0], [69.033203, 16.0], [71.0121, 378.0], [71.788399, 11.0], [72.991302, 77.0], [73.027802, 49.0], [75.007103, 712.0], [83.0121, 26.0], [85.027802, 567.0], [87.007004, 183.0], [89.022598, 37.0], [92.188301, 24.0], [92.1931, 19.0], [95.012199, 72.0], [95.859901, 12.0], [99.007103, 248.0], [101.022697, 145.0], [103.001999, 28.0], [111.007401, 21.0], [113.022903, 978.0], [115.0019, 67.0], [117.017799, 60.0], [125.022697, 15.0], [129.018402, 32.0], [129.054092, 41.0], [153.247406, 17.0], [157.012604, 57.0], [159.0289, 14.0], [159.639206, 15.0], [161.044693, 63.0], [175.023605, 85.0], [277.165192, 189.0], [377.182709, 26.0], [391.196991, 108.0], [409.21051, 18.0], [435.188599, 24.0], [453.200287, 23.0], [495.208405, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [3,4,5-trihydroxy-6-[4-hydroxy-2-[(1,2,3,6-tetrahydroxycyclohexanecarbonyl)oxymethyl]phenoxy]oxan-2-yl]methyl benzoate (delta mass: 1161.3648 Da; putative annotation: N/A; putative formula: C57H59N7O18S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1740.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A7_GA7_01_3298:scan:212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349691", "EXTRACTSCAN": "28152", "SCANS": "28152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g3-0900100000-0c1c0ff5007dc1683c85"}, "peaks": [[74.6306, 10.0], [83.0532, 27.0], [85.930099, 18.0], [93.818398, 15.0], [111.010002, 13.0], [111.048897, 14.0], [121.029404, 35.0], [127.041702, 45.0], [136.021896, 11.0], [137.025604, 53.0], [138.032394, 387.0], [139.040604, 232.0], [145.051605, 31.0], [151.042496, 24.0], [155.034897, 295.0], [156.036194, 17.0], [163.038803, 41.0], [173.046005, 999.0], [174.048492, 48.0], [175.051895, 11.0], [181.051193, 29.0], [187.024704, 33.0], [189.038193, 10.0], [191.056702, 705.0], [192.056793, 30.0], [405.119202, 528.0], [406.125793, 113.0], [579.172974, 166.0], [580.175293, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 662.5869 Da; putative annotation: N/A; putative formula: C43H74N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.643000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349692", "EXTRACTSCAN": "28153", "SCANS": "28153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3729010000-2bf4c29036dfea0af826"}, "peaks": [[59.012699, 176.0], [71.012802, 181.0], [89.0233, 229.0], [101.023697, 282.0], [113.024002, 195.0], [119.034203, 28.0], [128.529999, 26.0], [146.702194, 29.0], [161.045395, 149.0], [164.201996, 30.0], [167.963699, 29.0], [181.176804, 27.0], [183.0298, 355.0], [185.932098, 29.0], [199.617493, 33.0], [228.063599, 223.0], [281.247803, 131.0], [283.264313, 52.0], [309.279907, 999.0], [310.592712, 35.0], [337.310394, 309.0], [349.229706, 36.0], [475.328888, 54.0], [503.360413, 123.0], [589.663879, 35.0], [654.870422, 35.0], [723.982483, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 344.1261 Da; putative annotation: N/A; putative formula: C19H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096919_n:scan:987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349693", "EXTRACTSCAN": "28154", "SCANS": "28154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-6215920000-7718447b256893d2ba37"}, "peaks": [[51.355999, 51.0], [57.0326, 48.0], [59.012199, 173.0], [67.2761, 51.0], [69.185303, 49.0], [71.012299, 116.0], [83.012604, 57.0], [85.027802, 86.0], [89.022797, 146.0], [101.023499, 67.0], [103.321999, 54.0], [110.398804, 63.0], [124.206596, 65.0], [175.096603, 80.0], [271.097504, 145.0], [340.929993, 69.0], [343.120789, 95.0], [355.11731, 274.0], [359.114594, 196.0], [363.566986, 70.0], [404.112793, 161.0], [419.13501, 999.0], [581.186584, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 798.4197 Da; putative annotation: N/A; putative formula: C36H68N2O13P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "991.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:5292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349694", "EXTRACTSCAN": "28155", "SCANS": "28155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2400900000-38e0c02a4d9b42b24d9f"}, "peaks": [[71.012398, 46.0], [72.991699, 84.0], [73.027901, 16.0], [75.007301, 44.0], [85.028, 59.0], [87.007202, 16.0], [89.022903, 52.0], [101.023201, 29.0], [103.002296, 61.0], [113.023003, 130.0], [115.002296, 12.0], [117.017899, 22.0], [131.0336, 39.0], [133.012802, 15.0], [157.012802, 12.0], [163.023697, 12.0], [175.023804, 20.0], [193.034805, 114.0], [319.190002, 54.0], [477.213593, 22.0], [495.223511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 952.4651 Da; putative annotation: N/A; putative formula: C38H80N8O9S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-CQ-3-Neg-5-uL_01_5832:scan:4050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349695", "EXTRACTSCAN": "28156", "SCANS": "28156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9111400011-2436bc96ed231d2511d5"}, "peaks": [[119.0327, 56.0], [119.813698, 47.0], [131.035095, 81.0], [141.278397, 44.0], [143.035095, 80.0], [238.909103, 40.0], [277.088715, 96.0], [277.792297, 41.0], [295.101196, 43.0], [337.007996, 34.0], [337.1185, 174.0], [338.676208, 28.0], [409.13269, 33.0], [410.138, 52.0], [413.565094, 39.0], [427.145203, 29.0], [453.300507, 69.0], [455.31781, 507.0], [455.608002, 43.0], [456.321198, 136.0], [681.053894, 28.0], [771.641785, 33.0], [820.135681, 50.0], [865.475098, 50.0], [865.867126, 26.0], [866.46167, 121.0], [867.557983, 29.0], [957.507629, 47.0], [968.956177, 56.0], [969.473022, 69.0], [971.481812, 61.0], [975.025208, 74.0], [979.45752, 68.0], [1003.540222, 39.0], [1046.130127, 28.0], [1046.495605, 48.0], [1047.485352, 61.0], [1049.462402, 29.0], [1087.117432, 29.0], [1087.506958, 90.0], [1087.977661, 63.0], [1088.260254, 28.0], [1088.78418, 36.0], [1088.929688, 47.0], [1089.190308, 29.0], [1089.305786, 105.0], [1089.367554, 39.0], [1089.511963, 999.0], [1089.64502, 39.0], [1089.696533, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 896.6062 Da; putative annotation: N/A; putative formula: C51H84N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1075.660000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349696", "EXTRACTSCAN": "28157", "SCANS": "28157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9401050000-317d204a2f12358129ab"}, "peaks": [[51.8974, 27.0], [52.257801, 33.0], [53.172699, 33.0], [57.033699, 58.0], [58.257099, 30.0], [59.012901, 347.0], [59.705399, 33.0], [61.9991, 33.0], [71.013, 348.0], [72.404602, 37.0], [73.028801, 143.0], [83.013199, 47.0], [85.028999, 151.0], [87.414902, 37.0], [89.024101, 105.0], [99.008499, 74.0], [101.024101, 425.0], [108.880798, 39.0], [113.024399, 186.0], [127.4412, 35.0], [161.045593, 153.0], [249.408997, 38.0], [375.273987, 229.0], [401.571503, 44.0], [462.837708, 39.0], [475.110504, 42.0], [492.791687, 38.0], [537.327393, 999.0], [965.298218, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,8-Bis(3,4-dihydroxyphenyl)-4-(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl)-3,4-dihydro-2H,14H-8,14-methanochromeno[7,8-d][1,3]benzodioxocine-3,5,11,13,15-pentol (delta mass: 2.0117 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090891:PF5_ESI_R-6-A_MS2_AC8-22_M1_1-7_01_4319:scan:1654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349697", "EXTRACTSCAN": "28158", "SCANS": "28158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0381911100-ca23d012a801a925dbd0"}, "peaks": [[115.461304, 85.0], [125.028297, 176.0], [137.028305, 136.0], [140.081696, 78.0], [143.829407, 98.0], [154.7323, 69.0], [161.029495, 74.0], [162.578094, 64.0], [177.617798, 64.0], [193.201599, 67.0], [204.2155, 67.0], [220.589401, 64.0], [241.633408, 69.0], [243.036606, 96.0], [247.146103, 69.0], [248.658493, 71.0], [273.037903, 69.0], [285.041809, 432.0], [287.05719, 214.0], [289.076508, 848.0], [290.0849, 107.0], [299.065094, 227.0], [309.424011, 74.0], [353.474915, 98.0], [358.320404, 67.0], [380.1922, 64.0], [404.265015, 69.0], [407.077209, 234.0], [408.090393, 104.0], [410.825195, 87.0], [411.075592, 999.0], [412.075287, 307.0], [412.78299, 65.0], [425.098602, 93.0], [447.071594, 65.0], [450.055206, 64.0], [451.097992, 283.0], [487.92511, 71.0], [495.537689, 62.0], [531.126221, 71.0], [559.088623, 120.0], [573.107788, 100.0], [584.078979, 82.0], [693.120728, 205.0], [694.124695, 154.0], [711.133972, 162.0], [753.096313, 64.0], [761.062317, 67.0], [796.149719, 69.0], [863.176392, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 223.0781 Da; putative annotation: N/A; putative formula: C10H13N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P4B:scan:4352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349698", "EXTRACTSCAN": "28159", "SCANS": "28159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6920080000-29de5239cc5db1fe92d8"}, "peaks": [[52.2631, 25.0], [52.5578, 20.0], [54.616501, 24.0], [56.272701, 24.0], [63.998402, 23.0], [70.968201, 28.0], [71.013298, 83.0], [71.9879, 25.0], [72.7687, 22.0], [76.626602, 23.0], [87.008202, 61.0], [89.024101, 368.0], [90.027, 75.0], [94.686996, 24.0], [98.028099, 23.0], [101.024101, 185.0], [113.023903, 116.0], [114.027, 39.0], [119.034302, 65.0], [120.037201, 27.0], [121.161598, 25.0], [131.034103, 28.0], [149.043701, 29.0], [161.044998, 79.0], [162.048203, 36.0], [173.457108, 105.0], [173.466095, 41.0], [179.055695, 317.0], [180.058899, 120.0], [187.832504, 31.0], [199.6521, 27.0], [221.065903, 218.0], [222.069595, 141.0], [250.031494, 28.0], [386.209503, 26.0], [417.187714, 27.0], [442.529297, 31.0], [475.806213, 24.0], [503.160889, 134.0], [504.164307, 999.0], [520.516602, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 2,4-dihydroxy-3-methylbenzoate (delta mass: 70.0029 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:2475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349699", "EXTRACTSCAN": "28160", "SCANS": "28160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-4950000000-f775661684c1f10cc823"}, "peaks": [[53.1129, 42.0], [56.236801, 48.0], [59.012501, 83.0], [67.017601, 159.0], [68.996803, 123.0], [69.417099, 49.0], [69.746803, 119.0], [69.750801, 115.0], [71.012299, 58.0], [76.593597, 50.0], [79.180298, 46.0], [79.670403, 55.0], [79.955704, 53.0], [92.997101, 57.0], [93.033203, 351.0], [95.048798, 139.0], [96.778, 96.0], [96.959, 66.0], [96.991898, 83.0], [107.048798, 341.0], [109.0644, 226.0], [111.043503, 104.0], [121.027802, 137.0], [123.007301, 88.0], [123.0438, 154.0], [123.080002, 48.0], [134.035995, 114.0], [135.043701, 327.0], [135.080307, 57.0], [137.0224, 104.0], [147.041504, 102.0], [149.057495, 65.0], [151.037201, 52.0], [153.054092, 159.0], [163.038803, 108.0], [163.074707, 57.0], [175.036606, 999.0], [179.033798, 62.0], [191.033096, 74.0], [207.063599, 75.0], [207.101898, 77.0], [219.026703, 495.0], [224.940994, 49.0], [232.971802, 146.0], [237.037201, 61.0], [251.020096, 465.0], [251.053894, 330.0], [251.092697, 197.0], [251.128601, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 763.4213 Da; putative annotation: N/A; putative formula: C32H49N19O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "956.457000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-1-442-4c-S_IR02_rerun_249:scan:4947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349700", "EXTRACTSCAN": "28161", "SCANS": "28161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1300000009-b032a614655d3d1fc523"}, "peaks": [[71.012299, 52.0], [72.991699, 96.0], [85.028099, 41.0], [89.023102, 27.0], [101.023003, 33.0], [103.002197, 39.0], [113.023102, 99.0], [114.026398, 12.0], [129.018005, 14.0], [131.033401, 17.0], [133.013, 12.0], [193.034393, 159.0], [194.037598, 25.0], [955.453979, 15.0], [956.458679, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 420.1427 Da; putative annotation: N/A; putative formula: C13H30N2O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098382_n:scan:861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349701", "EXTRACTSCAN": "28162", "SCANS": "28162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4910000000-031cf0a0cf6b35279822"}, "peaks": [[56.670502, 77.0], [59.012299, 354.0], [71.012199, 315.0], [83.012199, 418.0], [89.022903, 320.0], [101.022797, 182.0], [106.310997, 91.0], [110.967903, 93.0], [111.007401, 93.0], [113.022797, 152.0], [119.033997, 165.0], [154.997299, 440.0], [165.054703, 154.0], [169.086807, 88.0], [170.020905, 999.0], [179.056107, 126.0], [195.064194, 132.0], [213.113205, 408.0], [327.841888, 104.0], [460.833893, 95.0], [515.607727, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 268.0945 Da; putative annotation: salicin CollisionEnergy:205060; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RM_GW-7986-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run959:scan:2304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349702", "EXTRACTSCAN": "28163", "SCANS": "28163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4901000000-55b304e41d3889bb71f7"}, "peaks": [[50.101601, 11.0], [50.229401, 10.0], [59.013302, 20.0], [69.033997, 20.0], [70.937698, 12.0], [71.013298, 157.0], [73.028801, 35.0], [78.958397, 16.0], [81.034203, 111.0], [83.049797, 734.0], [85.029099, 64.0], [93.034401, 143.0], [95.013496, 20.0], [99.008499, 19.0], [101.024399, 58.0], [107.049896, 15.0], [108.793503, 15.0], [108.816101, 13.0], [109.029503, 177.0], [111.045097, 255.0], [113.024498, 39.0], [121.029404, 422.0], [123.045097, 999.0], [125.0242, 26.0], [127.0401, 14.0], [129.055603, 20.0], [137.024307, 73.0], [145.029404, 29.0], [151.614594, 13.0], [155.035004, 316.0], [161.0448, 40.0], [173.046005, 20.0], [189.735992, 13.0], [196.987701, 14.0], [205.015305, 12.0], [217.087708, 21.0], [245.110504, 13.0], [267.087189, 183.0], [285.096588, 36.0], [373.127991, 24.0], [374.46521, 14.0], [387.820312, 13.0], [391.139587, 255.0], [404.792786, 15.0], [423.129211, 25.0], [448.05249, 15.0], [529.171509, 39.0], [691.224792, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 58.0047 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E8_NEG:scan:83", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349703", "EXTRACTSCAN": "28164", "SCANS": "28164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-3215f05c39b3f06312a1"}, "peaks": [[50.7244, 21.0], [51.6115, 22.0], [53.740299, 20.0], [57.033199, 48.0], [59.0126, 122.0], [69.032997, 65.0], [71.012604, 188.0], [72.991798, 59.0], [73.028198, 189.0], [75.007301, 106.0], [83.012604, 93.0], [85.028099, 92.0], [87.007401, 999.0], [87.012802, 46.0], [89.023003, 41.0], [95.012604, 42.0], [97.028, 62.0], [98.084099, 23.0], [99.007401, 60.0], [101.022697, 28.0], [109.027901, 43.0], [111.007599, 21.0], [111.043701, 32.0], [113.022903, 67.0], [125.022903, 96.0], [127.0383, 39.0], [129.017807, 247.0], [137.022598, 43.0], [145.012894, 54.0], [155.033798, 55.0], [188.338806, 24.0], [198.379807, 26.0], [199.023193, 53.0], [217.0345, 61.0], [224.289993, 21.0], [235.0457, 307.0], [235.081802, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 312.0848 Da; putative annotation: N/A; putative formula: C9H13N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B3p:scan:1448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349704", "EXTRACTSCAN": "28165", "SCANS": "28165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-6502900000-fe3995785404cd516827"}, "peaks": [[56.619999, 13.0], [59.012402, 249.0], [69.838699, 14.0], [69.891098, 19.0], [71.012398, 157.0], [73.027901, 69.0], [73.894302, 14.0], [76.870499, 15.0], [78.331802, 13.0], [85.027901, 71.0], [89.022903, 134.0], [97.027802, 20.0], [101.022903, 149.0], [103.038696, 126.0], [115.037598, 14.0], [119.033096, 31.0], [124.014099, 14.0], [125.0233, 175.0], [146.3871, 14.0], [163.059906, 135.0], [208.933701, 14.0], [247.082306, 63.0], [289.09549, 18.0], [307.103699, 305.0], [312.134094, 17.0], [371.407013, 17.0], [415.568207, 17.0], [447.151489, 999.0], [448.155487, 72.0], [493.159393, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 50.0426 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349705", "EXTRACTSCAN": "28166", "SCANS": "28166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l2-0910000000-72901ae8774eda33a11a"}, "peaks": [[61.488098, 25.0], [61.708599, 27.0], [65.446701, 32.0], [77.991203, 27.0], [78.957497, 38.0], [87.018898, 34.0], [91.797302, 80.0], [91.8032, 53.0], [93.033302, 43.0], [104.998001, 28.0], [109.027603, 37.0], [114.589798, 32.0], [114.9506, 43.0], [116.069702, 41.0], [121.028198, 78.0], [121.778603, 32.0], [135.043701, 51.0], [139.039001, 265.0], [148.015503, 999.0], [149.019501, 38.0], [150.031097, 64.0], [156.947998, 46.0], [163.038696, 85.0], [165.018204, 706.0], [165.054596, 41.0], [169.133301, 70.0], [177.901306, 33.0], [180.041794, 937.0], [181.045502, 59.0], [213.075699, 217.0], [213.123596, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 466.2077 Da; putative annotation: N/A; putative formula: C22H26N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:1852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349706", "EXTRACTSCAN": "28167", "SCANS": "28167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug1-8932000000-c01040e22beaeb671f41"}, "peaks": [[56.5345, 72.0], [59.012798, 518.0], [62.545799, 72.0], [70.805099, 89.0], [71.012703, 391.0], [71.188103, 85.0], [73.8927, 83.0], [79.697899, 73.0], [80.896301, 70.0], [83.968903, 104.0], [86.295303, 81.0], [87.007797, 116.0], [88.661102, 88.0], [89.0233, 501.0], [94.413803, 81.0], [94.912399, 80.0], [99.875999, 69.0], [101.023399, 487.0], [113.023399, 252.0], [116.360397, 95.0], [116.811996, 79.0], [119.033798, 124.0], [125.023399, 154.0], [125.096298, 999.0], [132.311905, 82.0], [140.748199, 79.0], [161.0448, 83.0], [179.055496, 84.0], [179.968903, 90.0], [187.096893, 202.0], [201.112793, 634.0], [209.174606, 162.0], [209.186096, 152.0], [235.082108, 174.0], [293.509186, 78.0], [303.501801, 133.0], [367.463013, 89.0], [375.493103, 80.0], [397.135315, 576.0], [415.147095, 198.0], [567.227417, 153.0], [628.783081, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentisic acid 5-O-glucoside (delta mass: 138.0314 Da; putative annotation: N/A; putative formula: C7H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68RM_BESC-847-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run975:scan:2888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349707", "EXTRACTSCAN": "28168", "SCANS": "28168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1900200000-d2c2d087d94e483b6952"}, "peaks": [[69.034103, 11.0], [71.013397, 41.0], [81.034203, 29.0], [83.049896, 63.0], [85.029099, 69.0], [93.0345, 106.0], [95.013603, 51.0], [108.021698, 530.0], [109.029503, 999.0], [111.045197, 129.0], [123.008698, 56.0], [123.045097, 20.0], [137.024597, 25.0], [151.039902, 16.0], [152.011505, 414.0], [153.019394, 472.0], [297.06189, 89.0], [315.072296, 118.0], [453.10379, 856.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Difluoro-1H-indole-2-carboxylic acid (delta mass: 80.9706 Da; putative annotation: N/A; putative formula: C3H-1NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep2:scan:2071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349708", "EXTRACTSCAN": "28169", "SCANS": "28169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1950000000-be10014c66c9ec954d9a"}, "peaks": [[61.988098, 10.0], [79.957497, 155.0], [128.997192, 23.0], [146.9608, 11.0], [162.999405, 21.0], [170.987595, 14.0], [174.956207, 25.0], [183.004593, 19.0], [188.996704, 13.0], [192.9897, 999.0], [193.026794, 12.0], [193.992798, 18.0], [205.009399, 13.0], [208.937805, 15.0], [209.004303, 12.0], [212.996201, 185.0], [216.990707, 73.0], [236.9785, 28.0], [236.997101, 60.0], [256.980988, 44.0], [257.004913, 24.0], [276.991302, 65.0], [277.012695, 48.0], [277.111694, 154.0], [277.145203, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 332.2375 Da; putative annotation: N/A; putative formula: C14H34N6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:3111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349709", "EXTRACTSCAN": "28170", "SCANS": "28170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9100160000-27b04a2021dba855b00e"}, "peaks": [[53.986698, 17.0], [59.012402, 722.0], [59.3419, 23.0], [59.468498, 19.0], [60.1465, 33.0], [71.012497, 240.0], [73.027496, 26.0], [79.956001, 33.0], [80.938599, 21.0], [80.963699, 40.0], [85.028099, 96.0], [89.023201, 79.0], [92.663696, 22.0], [99.007004, 25.0], [101.023903, 24.0], [131.034195, 113.0], [140.021103, 25.0], [147.7677, 21.0], [151.6064, 24.0], [162.017899, 33.0], [215.753204, 24.0], [241.456299, 22.0], [273.583405, 24.0], [295.210205, 24.0], [331.533813, 26.0], [349.241302, 81.0], [391.251312, 36.0], [409.262299, 194.0], [490.816315, 26.0], [541.305725, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole_2_carboxylic_acid (delta mass: 86.0006 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_2:scan:989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349710", "EXTRACTSCAN": "28171", "SCANS": "28171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190000000-edf67b0f838c0c77db61"}, "peaks": [[50.5116, 10.0], [79.956398, 10.0], [137.096405, 13.0], [160.039795, 151.0], [202.050598, 999.0], [202.085999, 18.0], [202.123306, 16.0], [246.041306, 103.0], [246.076706, 30.0], [246.115494, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 380.2592 Da; putative annotation: N/A; putative formula: C21H37N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349711", "EXTRACTSCAN": "28172", "SCANS": "28172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9500000000-ceb0d76ff7cca6754d6f"}, "peaks": [[59.014198, 999.0], [71.014099, 364.0], [73.030197, 295.0], [83.014, 100.0], [85.030403, 115.0], [89.024902, 295.0], [101.025002, 475.0], [112.986603, 171.0], [113.025597, 342.0], [114.723503, 84.0], [119.035698, 136.0], [161.044998, 90.0], [499.298096, 85.0], [559.289124, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 592.2385 Da; putative annotation: N/A; putative formula: C28H48O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098448_n:scan:791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349712", "EXTRACTSCAN": "28173", "SCANS": "28173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-edbf7d5a919609e0b375"}, "peaks": [[58.9035, 46.0], [59.012299, 229.0], [60.873501, 50.0], [71.012398, 168.0], [85.0644, 98.0], [89.022903, 290.0], [89.420799, 57.0], [101.022797, 166.0], [113.022903, 162.0], [119.0336, 150.0], [125.023201, 217.0], [131.070206, 999.0], [143.034103, 94.0], [161.044907, 69.0], [168.487, 57.0], [179.054993, 175.0], [191.480301, 74.0], [225.072403, 78.0], [267.267914, 64.0], [353.109711, 89.0], [455.14151, 134.0], [547.960876, 69.0], [620.999512, 72.0], [658.008972, 66.0], [745.832397, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332551 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 14.8116 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.894000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_0_2_neg:scan:4397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349713", "EXTRACTSCAN": "28174", "SCANS": "28174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-adf9facd85e3b0335b93"}, "peaks": [[75.190002, 69.0], [87.042099, 13.0], [99.0868, 31.0], [109.1614, 12.0], [110.163803, 16.0], [111.157997, 13.0], [114.147598, 14.0], [115.152199, 16.0], [116.088402, 13.0], [118.267899, 14.0], [123.012901, 13.0], [128.917694, 398.0], [129.932999, 67.0], [134.171204, 36.0], [135.010803, 51.0], [136.897995, 26.0], [139.093399, 22.0], [142.085907, 13.0], [151.083298, 21.0], [152.005203, 20.0], [153.090698, 289.0], [154.0448, 190.0], [154.964096, 78.0], [159.981598, 12.0], [161.045105, 38.0], [162.050797, 56.0], [168.127899, 23.0], [169.205597, 15.0], [170.006302, 20.0], [173.363495, 13.0], [178.097595, 42.0], [178.885696, 999.0], [179.961395, 21.0], [181.034897, 16.0], [182.0849, 51.0], [197.123703, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of cellobiose CollisionEnergy:102040 (delta mass: 648.3888 Da; putative annotation: N/A; putative formula: C37H52N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "989.498000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:4733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349714", "EXTRACTSCAN": "28175", "SCANS": "28175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-4510119001-5d4bb3c4cafcd7a96241"}, "peaks": [[71.012604, 184.0], [73.028297, 52.0], [77.875603, 30.0], [83.012497, 28.0], [85.028297, 104.0], [89.023201, 247.0], [91.550201, 26.0], [97.137604, 28.0], [101.023003, 155.0], [112.984497, 53.0], [113.023201, 74.0], [119.034103, 104.0], [125.023499, 54.0], [130.827499, 26.0], [134.397903, 27.0], [143.033798, 26.0], [149.534607, 26.0], [151.022095, 26.0], [161.044693, 44.0], [179.054993, 193.0], [221.066299, 90.0], [233.834, 28.0], [273.041687, 34.0], [289.071686, 40.0], [341.1091, 121.0], [409.260895, 60.0], [411.326385, 166.0], [557.386475, 128.0], [558.389221, 43.0], [601.375122, 83.0], [619.384583, 999.0], [619.484924, 48.0], [620.39032, 323.0], [943.488281, 88.0], [944.496277, 43.0], [989.499878, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 442.1465 Da; putative annotation: N/A; putative formula: C20H26O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349715", "EXTRACTSCAN": "28176", "SCANS": "28176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-b2c5025702fc0173274b"}, "peaks": [[52.213501, 29.0], [59.012501, 206.0], [61.987, 36.0], [63.8923, 32.0], [70.5896, 37.0], [71.012398, 140.0], [72.991402, 42.0], [74.976402, 36.0], [75.1492, 30.0], [85.027802, 59.0], [87.007202, 46.0], [89.023102, 197.0], [91.800598, 43.0], [92.317703, 40.0], [101.023102, 210.0], [102.304901, 35.0], [113.022903, 101.0], [116.927399, 44.0], [117.033203, 60.0], [119.033798, 102.0], [119.048897, 109.0], [131.033905, 40.0], [133.029099, 74.0], [134.035797, 73.0], [135.044006, 115.0], [137.023605, 48.0], [145.028198, 458.0], [147.7939, 40.0], [151.0392, 72.0], [160.016205, 56.0], [161.023193, 999.0], [163.039001, 145.0], [175.039001, 126.0], [177.056, 51.0], [179.034195, 126.0], [179.055298, 50.0], [193.049805, 145.0], [408.430786, 47.0], [441.140411, 79.0], [485.457092, 41.0], [496.729187, 50.0], [537.059875, 40.0], [588.107727, 52.0], [588.402283, 51.0], [588.708618, 38.0], [588.804871, 41.0], [589.138672, 44.0], [621.201111, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl trans-caffeate (delta mass: 296.1046 Da; putative annotation: N/A; putative formula: C18H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349716", "EXTRACTSCAN": "28177", "SCANS": "28177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0900000000-7080afa95daa535ab62d"}, "peaks": [[52.605701, 20.0], [52.646702, 20.0], [53.244801, 19.0], [55.655899, 19.0], [56.566002, 21.0], [57.1847, 22.0], [61.235298, 24.0], [61.554401, 23.0], [61.9869, 34.0], [69.394203, 23.0], [69.880798, 25.0], [82.952599, 23.0], [87.151398, 23.0], [88.498703, 28.0], [109.028198, 41.0], [117.001099, 27.0], [130.930298, 31.0], [133.028107, 173.0], [134.036194, 144.0], [135.043793, 999.0], [135.054199, 34.0], [137.023193, 103.0], [138.522202, 26.0], [161.023193, 755.0], [161.096298, 24.0], [174.587799, 27.0], [174.955307, 38.0], [178.026306, 58.0], [179.033905, 961.0], [193.049301, 38.0], [207.065994, 68.0], [237.054993, 46.0], [265.122986, 81.0], [429.134613, 27.0], [502.317505, 37.0], [503.170685, 41.0], [503.265198, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propylthiouracil N-.beta.-D-glucuronide (delta mass: 35.8626 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_10NEG:scan:5092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349717", "EXTRACTSCAN": "28178", "SCANS": "28178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9681000000-074decf6183b3b131fca"}, "peaks": [[52.857601, 57.0], [56.6311, 57.0], [58.852699, 54.0], [58.8922, 52.0], [61.3778, 55.0], [69.241798, 53.0], [75.009102, 87.0], [75.690804, 58.0], [85.030197, 327.0], [95.014603, 66.0], [96.960701, 89.0], [99.0093, 97.0], [110.195602, 61.0], [113.025497, 444.0], [121.2463, 52.0], [155.729797, 58.0], [172.054993, 66.0], [175.026199, 59.0], [204.908096, 999.0], [345.158813, 121.0], [380.941101, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 616.3924 Da; putative annotation: Massbank:PR305314 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:5061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349718", "EXTRACTSCAN": "28179", "SCANS": "28179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-3395600000-11c05087cfa2aa1f37ba"}, "peaks": [[50.0243, 57.0], [62.011501, 64.0], [64.332497, 53.0], [65.796402, 58.0], [66.667, 54.0], [68.279701, 54.0], [71.829803, 61.0], [78.959198, 59.0], [80.965302, 110.0], [97.994698, 98.0], [101.851898, 56.0], [104.185799, 58.0], [109.180496, 60.0], [113.356003, 67.0], [124.040497, 113.0], [126.4562, 70.0], [156.139496, 113.0], [158.126099, 58.0], [187.395004, 65.0], [210.056107, 119.0], [216.332504, 295.0], [225.067001, 144.0], [226.0755, 109.0], [227.082901, 852.0], [262.282715, 66.0], [264.160797, 236.0], [298.066315, 137.0], [300.781891, 62.0], [367.2034, 999.0], [373.53421, 80.0], [420.174408, 95.0], [432.217194, 116.0], [438.18689, 971.0], [465.197296, 228.0], [529.157776, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 336.194 Da; putative annotation: (E)-3-(4-Acetyloxy-2,3-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)prop-2-enoic acid; putative formula: C19H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098382_n:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349719", "EXTRACTSCAN": "28180", "SCANS": "28180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9200000000-5174405e38073ba71ff4"}, "peaks": [[57.0331, 538.0], [59.012402, 861.0], [71.012398, 99.0], [73.028, 39.0], [83.012604, 13.0], [85.028, 38.0], [89.023003, 29.0], [99.0075, 15.0], [99.043701, 999.0], [101.023003, 253.0], [113.023102, 69.0], [119.033897, 12.0], [125.023102, 355.0], [143.033905, 21.0], [159.028595, 13.0], [161.044495, 70.0], [174.954895, 12.0], [209.154404, 25.0], [289.071991, 12.0], [353.197113, 35.0], [371.207794, 179.0], [413.219696, 29.0], [515.25293, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 424.3554 Da; putative annotation: N/A; putative formula: C26H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:2319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349720", "EXTRACTSCAN": "28181", "SCANS": "28181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7491000000-447e3b08b33c697066fd"}, "peaks": [[58.004601, 12.0], [59.012501, 254.0], [60.408798, 11.0], [68.001801, 45.0], [69.033203, 25.0], [69.324799, 11.0], [71.012398, 200.0], [72.991203, 12.0], [73.028, 77.0], [83.012398, 74.0], [85.028099, 24.0], [87.0075, 11.0], [89.017799, 20.0], [89.023003, 310.0], [94.205498, 11.0], [101.023102, 139.0], [113.023003, 153.0], [119.032997, 14.0], [131.033798, 120.0], [149.044098, 74.0], [191.055603, 27.0], [197.153793, 88.0], [215.164505, 167.0], [221.153503, 20.0], [225.185394, 999.0], [239.166199, 14.0], [243.195999, 95.0], [249.185394, 11.0], [257.175507, 34.0], [267.193207, 12.0], [285.205994, 15.0], [315.110809, 11.0], [347.207489, 32.0], [375.2388, 225.0], [389.217987, 27.0], [417.250488, 49.0], [423.349213, 61.0], [555.39209, 20.0], [573.402527, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 262.2662 Da; putative annotation: N/A; putative formula: C19H34)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_04_serum_04_1775:scan:5945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349721", "EXTRACTSCAN": "28182", "SCANS": "28182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1016900000-fd20548a8ffb2bd05951"}, "peaks": [[59.013802, 108.0], [71.013802, 60.0], [78.161301, 10.0], [84.396202, 11.0], [116.928497, 48.0], [133.502106, 11.0], [141.611496, 12.0], [163.594604, 10.0], [173.473907, 26.0], [202.078796, 122.0], [277.321686, 11.0], [279.26889, 53.0], [321.279785, 13.0], [331.300415, 18.0], [339.290405, 161.0], [349.310791, 25.0], [351.290314, 163.0], [355.026489, 12.0], [367.320496, 17.0], [375.290314, 140.0], [393.30069, 218.0], [407.936493, 12.0], [411.31131, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,4,6-Tetragalloylglucose (delta mass: 146.0371 Da; putative annotation: N/A; putative formula: C9H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:10025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349722", "EXTRACTSCAN": "28183", "SCANS": "28183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-eb59b4f98d43dea5d835"}, "peaks": [[50.722599, 46.0], [51.1968, 45.0], [56.318802, 50.0], [56.6106, 49.0], [58.237099, 46.0], [61.489601, 44.0], [64.044998, 47.0], [64.0467, 59.0], [65.763496, 50.0], [69.379303, 56.0], [69.536201, 59.0], [74.746101, 59.0], [77.194397, 55.0], [78.724098, 59.0], [90.3582, 64.0], [91.912003, 66.0], [91.914398, 105.0], [92.630501, 59.0], [96.055801, 68.0], [99.232498, 74.0], [109.088799, 66.0], [119.779099, 57.0], [123.008904, 343.0], [123.575897, 56.0], [124.016502, 102.0], [125.024399, 347.0], [126.000801, 63.0], [144.033707, 73.0], [144.944199, 57.0], [163.040497, 126.0], [166.998398, 252.0], [168.006699, 120.0], [169.014297, 999.0], [170.017303, 125.0], [173.039902, 65.0], [185.875397, 69.0], [208.956894, 61.0], [234.2789, 61.0], [300.997986, 89.0], [326.860901, 77.0], [407.980011, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 342.1425 Da; putative annotation: N/A; putative formula: C15H22N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:1267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349723", "EXTRACTSCAN": "28184", "SCANS": "28184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-271639fa6f8abdcd5050"}, "peaks": [[96.007797, 11.0], [99.924896, 31.0], [110.729202, 11.0], [113.0597, 11.0], [116.927399, 999.0], [116.935097, 15.0], [116.947601, 12.0], [117.927002, 12.0], [180.271698, 11.0], [217.199997, 87.0], [217.226196, 24.0], [303.298401, 15.0], [508.586487, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 772.4655 Da; putative annotation: N/A; putative formula: C43H56N12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.511000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:6357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349724", "EXTRACTSCAN": "28185", "SCANS": "28185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7912210140-f6afbb32ec95eab73728"}, "peaks": [[65.434097, 62.0], [69.219002, 66.0], [71.013, 406.0], [73.028702, 237.0], [73.297203, 61.0], [75.824097, 56.0], [82.968002, 59.0], [85.028702, 225.0], [85.365997, 55.0], [87.007896, 95.0], [89.023697, 276.0], [101.023598, 568.0], [103.0392, 117.0], [106.260902, 64.0], [113.023697, 309.0], [115.039299, 69.0], [115.557701, 70.0], [119.034401, 114.0], [131.034393, 77.0], [143.034805, 183.0], [159.123199, 74.0], [161.044998, 199.0], [163.060898, 87.0], [181.759995, 63.0], [205.072006, 109.0], [236.943604, 63.0], [239.183701, 66.0], [303.51001, 299.0], [308.203094, 65.0], [327.461304, 76.0], [363.599213, 61.0], [398.232513, 66.0], [433.332794, 386.0], [476.333588, 75.0], [533.85553, 90.0], [595.385376, 225.0], [741.447327, 350.0], [887.502319, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Lys (delta mass: 42.0146 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_D_FrNEG:scan:5033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349725", "EXTRACTSCAN": "28186", "SCANS": "28186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-3910000000-93a5d4b832624e215e32"}, "peaks": [[58.028801, 54.0], [58.028999, 143.0], [58.029202, 238.0], [58.0294, 279.0], [58.029701, 197.0], [58.0299, 104.0], [61.9879, 44.0], [61.988098, 42.0], [70.029503, 39.0], [87.055298, 68.0], [87.055603, 206.0], [87.056, 352.0], [87.056396, 444.0], [87.056801, 336.0], [87.057198, 193.0], [87.057602, 62.0], [96.9599, 42.0], [112.039497, 58.0], [112.0401, 94.0], [112.040604, 96.0], [112.041199, 60.0], [145.0952, 54.0], [145.095993, 206.0], [145.096893, 522.0], [145.097702, 862.0], [145.098495, 999.0], [145.099304, 708.0], [145.100204, 383.0], [145.100998, 117.0], [155.117798, 77.0], [155.118698, 109.0], [155.119598, 95.0], [155.120499, 57.0], [172.142502, 128.0], [172.143494, 406.0], [172.144608, 709.0], [172.145706, 939.0], [172.146805, 747.0], [172.147797, 440.0], [172.148895, 153.0], [172.149994, 40.0], [216.133896, 49.0], [216.135406, 57.0], [216.136902, 48.0], [258.141113, 62.0], [258.143005, 131.0], [258.144989, 204.0], [258.146912, 197.0], [258.148895, 123.0], [258.150909, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3 hydroxy_Phenyl_PyruvicAcid (delta mass: 46.0411 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349726", "EXTRACTSCAN": "28187", "SCANS": "28187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0950000000-d626640871037a402563"}, "peaks": [[59.012199, 12.0], [72.991501, 11.0], [81.033203, 10.0], [91.017403, 32.0], [93.033096, 70.0], [95.012199, 11.0], [106.041, 62.0], [107.048798, 801.0], [108.020302, 64.0], [119.048798, 13.0], [121.028099, 173.0], [133.028107, 23.0], [135.043793, 48.0], [163.039001, 222.0], [179.034195, 71.0], [179.070297, 61.0], [181.049698, 290.0], [207.065598, 34.0], [210.052307, 20.0], [225.076294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 40.0214 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_36b_NEG:scan:285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349727", "EXTRACTSCAN": "28188", "SCANS": "28188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9143000000-113ca047b98390161f33"}, "peaks": [[55.1325, 78.0], [57.033501, 145.0], [59.012798, 129.0], [72.992203, 89.0], [73.028603, 202.0], [75.007797, 96.0], [78.9179, 227.0], [79.9561, 140.0], [80.915901, 192.0], [80.964401, 242.0], [82.252197, 89.0], [85.028603, 176.0], [87.007698, 999.0], [96.958504, 134.0], [122.060997, 106.0], [124.039902, 103.0], [129.019196, 233.0], [147.842499, 86.0], [176.106903, 96.0], [202.087204, 156.0], [219.110001, 214.0], [219.127899, 385.0], [220.097702, 158.0], [245.094498, 139.0], [263.102997, 463.0], [263.134308, 105.0], [303.156708, 123.0], [307.053894, 177.0], [307.094208, 637.0], [307.120789, 144.0], [307.128998, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 42.0111 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349728", "EXTRACTSCAN": "28189", "SCANS": "28189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-1913000000-1ff3c94dbb21e8f51cd8"}, "peaks": [[51.338902, 53.0], [56.110401, 59.0], [57.033199, 84.0], [59.012501, 95.0], [62.7533, 67.0], [66.636703, 68.0], [73.028, 83.0], [78.938202, 60.0], [88.9627, 78.0], [96.9589, 77.0], [97.898003, 61.0], [107.049202, 260.0], [109.028397, 364.0], [110.161697, 73.0], [111.044296, 88.0], [121.028503, 589.0], [125.0597, 999.0], [135.043594, 99.0], [161.023697, 304.0], [175.039597, 189.0], [176.047195, 423.0], [181.049698, 88.0], [187.074799, 98.0], [189.054398, 332.0], [229.087799, 122.0], [242.364594, 68.0], [247.096893, 475.0], [289.114288, 67.0], [325.109009, 109.0], [351.123993, 192.0], [369.09729, 297.0], [369.137207, 601.0], [369.17749, 176.0], [369.230408, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 267.1543 Da; putative annotation: N/A; putative formula: C18H22NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95LM_GW-7986-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run248:scan:837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349729", "EXTRACTSCAN": "28190", "SCANS": "28190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pba-6923000000-0a9b88d3d5955879a5d0"}, "peaks": [[59.013302, 999.0], [60.016701, 105.0], [71.013397, 267.0], [72.016998, 40.0], [72.992798, 27.0], [85.029297, 59.0], [89.0242, 97.0], [93.034401, 75.0], [94.037697, 26.0], [101.024498, 129.0], [102.028, 29.0], [113.024498, 78.0], [114.028, 32.0], [117.034698, 151.0], [118.038101, 85.0], [119.035202, 34.0], [119.050301, 92.0], [120.053802, 32.0], [137.024704, 109.0], [138.027802, 39.0], [138.069107, 65.0], [139.073196, 34.0], [145.029694, 502.0], [146.033005, 329.0], [151.004105, 41.0], [151.076797, 54.0], [152.084198, 91.0], [153.0923, 201.0], [154.095596, 126.0], [161.046005, 138.0], [162.049194, 49.0], [163.040298, 46.0], [164.044006, 26.0], [179.056793, 30.0], [205.123795, 60.0], [206.126602, 87.0], [223.134506, 91.0], [224.137604, 136.0], [255.029907, 46.0], [256.033203, 81.0], [271.025208, 75.0], [272.028687, 145.0], [301.033386, 152.0], [302.039093, 188.0], [307.083008, 41.0], [308.086212, 126.0], [385.187408, 44.0], [386.190796, 426.0], [446.080505, 87.0], [446.130493, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 480.2665 Da; putative annotation: N/A; putative formula: C33H36O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-7-Neg_01_5819:scan:3835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349730", "EXTRACTSCAN": "28191", "SCANS": "28191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0912406000-8844b4a7bf27bf33607a"}, "peaks": [[95.014198, 83.0], [99.045097, 57.0], [101.025497, 66.0], [103.003403, 50.0], [104.005997, 28.0], [113.025703, 999.0], [114.029297, 45.0], [125.023003, 26.0], [127.040199, 24.0], [131.035507, 147.0], [145.051895, 30.0], [149.043594, 32.0], [175.026199, 155.0], [176.030396, 69.0], [177.031906, 32.0], [179.056107, 37.0], [205.072296, 125.0], [212.0681, 29.0], [257.067291, 31.0], [295.104889, 33.0], [321.766693, 32.0], [337.115814, 207.0], [338.117096, 43.0], [339.117096, 27.0], [355.0979, 61.0], [391.301788, 93.0], [394.32019, 26.0], [409.13269, 37.0], [409.314514, 56.0], [410.142487, 25.0], [427.15271, 24.0], [427.199493, 259.0], [427.240295, 27.0], [427.705597, 58.0], [428.189209, 38.0], [454.309601, 26.0], [455.319702, 191.0], [456.058014, 27.0], [456.325714, 46.0], [457.325409, 29.0], [517.317627, 61.0], [518.31781, 26.0], [566.247925, 31.0], [587.757019, 40.0], [632.271973, 567.0], [632.626892, 32.0], [632.772888, 284.0], [633.272888, 283.0], [633.422424, 29.0], [633.777893, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 638.2209 Da; putative annotation: N/A; putative formula: C30H38O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349731", "EXTRACTSCAN": "28192", "SCANS": "28192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-7600900040-d77d3e0f085691ab6fe1"}, "peaks": [[59.013199, 115.0], [68.997704, 11.0], [69.033997, 18.0], [71.013298, 177.0], [72.992699, 10.0], [73.029099, 16.0], [85.029404, 15.0], [89.0242, 434.0], [95.050102, 11.0], [99.008698, 71.0], [101.024399, 181.0], [113.024399, 78.0], [119.035004, 91.0], [119.049896, 46.0], [121.029701, 23.0], [131.034805, 39.0], [139.003693, 11.0], [143.035004, 22.0], [149.045502, 101.0], [161.045502, 27.0], [179.056305, 75.0], [179.070801, 13.0], [191.056, 44.0], [223.061203, 92.0], [299.114105, 15.0], [403.124695, 121.0], [431.155701, 999.0], [553.192871, 30.0], [585.181274, 59.0], [655.22522, 63.0], [817.278076, 563.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 130.0419 Da; putative annotation: N/A; putative formula: C9H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run270:scan:2862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349732", "EXTRACTSCAN": "28193", "SCANS": "28193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910000000-fbdb8789c864eb8f0cbf"}, "peaks": [[59.013699, 154.0], [109.029503, 35.0], [119.050301, 275.0], [121.029602, 39.0], [123.008797, 37.0], [124.016701, 34.0], [131.050293, 86.0], [137.024506, 258.0], [138.032303, 480.0], [145.065903, 94.0], [150.032303, 44.0], [161.024506, 61.0], [163.003799, 112.0], [164.011505, 56.0], [165.019394, 407.0], [166.027206, 999.0], [173.060806, 768.0], [179.035004, 114.0], [181.050705, 100.0], [189.019302, 271.0], [193.014297, 71.0], [202.078796, 192.0], [202.095993, 48.0], [251.071396, 43.0], [269.082001, 356.0], [270.089905, 87.0], [298.084686, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 382.1443 Da; putative annotation: N/A; putative formula: C21H23N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:1428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349733", "EXTRACTSCAN": "28194", "SCANS": "28194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-4903110000-21be4375d40f6f99ef37"}, "peaks": [[59.014099, 512.0], [61.5518, 42.0], [71.014099, 214.0], [73.0298, 74.0], [78.329803, 44.0], [89.024902, 114.0], [101.025101, 179.0], [112.732201, 48.0], [113.0252, 174.0], [116.928703, 49.0], [136.017502, 125.0], [151.040802, 999.0], [155.710495, 43.0], [161.0466, 51.0], [195.103897, 177.0], [342.109894, 62.0], [357.135101, 675.0], [431.140808, 90.0], [475.141388, 75.0], [483.359985, 50.0], [501.307587, 89.0], [515.17572, 94.0], [561.292725, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 240.0757 Da; putative annotation: N/A; putative formula: C11H16N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:52:scan:2706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349734", "EXTRACTSCAN": "28195", "SCANS": "28195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-1900000000-395d08b9569f2bf5ca62"}, "peaks": [[82.030403, 142.0], [85.030098, 20.0], [92.051399, 80.0], [94.030701, 201.0], [107.039101, 13.0], [108.046799, 565.0], [109.042, 59.0], [110.025902, 19.0], [112.041801, 68.0], [124.0411, 43.0], [125.0728, 17.0], [126.056801, 27.0], [134.025208, 24.0], [135.0569, 66.0], [136.040497, 999.0], [151.050797, 517.0], [153.066101, 56.0], [177.065399, 123.0], [195.076401, 36.0], [198.039993, 33.0], [208.0634, 28.0], [239.067596, 86.0], [255.233002, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 45.0351 Da; putative annotation: N/A; putative formula: H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:11263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349735", "EXTRACTSCAN": "28196", "SCANS": "28196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-e5b47b0ccd1f73571b69"}, "peaks": [[60.977901, 19.0], [76.971199, 226.0], [105.037102, 65.0], [106.041199, 77.0], [132.978806, 69.0], [133.031494, 375.0], [134.033401, 915.0], [134.134995, 15.0], [135.037292, 63.0], [148.060303, 15.0], [150.022095, 29.0], [150.031204, 40.0], [151.046799, 15.0], [161.008408, 23.0], [161.027206, 15.0], [163.026505, 88.0], [164.052505, 31.0], [165.052795, 116.0], [173.046707, 39.0], [177.016296, 76.0], [178.023499, 287.0], [179.025406, 64.0], [189.039093, 66.0], [191.0457, 25.0], [191.056793, 190.0], [192.046997, 169.0], [193.046204, 999.0], [194.047806, 130.0], [194.058594, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dihydroxycoumarin (delta mass: 114.9908 Da; putative annotation: N/A; putative formula: C3HNO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ142_neg_1:scan:1910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349736", "EXTRACTSCAN": "28197", "SCANS": "28197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0490000000-aae3c1b2816fb0224774"}, "peaks": [[62.004101, 11.0], [79.956398, 10.0], [96.959, 10.0], [104.0495, 19.0], [118.028999, 31.0], [121.028503, 67.0], [132.0448, 96.0], [134.024094, 30.0], [146.024002, 43.0], [148.039902, 78.0], [149.023804, 56.0], [158.024002, 22.0], [160.0401, 11.0], [163.003204, 30.0], [174.018997, 53.0], [175.026505, 14.0], [176.034698, 92.0], [177.018494, 62.0], [186.018997, 31.0], [190.014008, 34.0], [192.009506, 12.0], [192.029694, 263.0], [202.013901, 40.0], [204.029907, 198.0], [204.104294, 13.0], [204.139603, 28.0], [218.009506, 62.0], [220.024902, 302.0], [221.743103, 38.0], [246.004501, 101.0], [247.998398, 20.0], [248.020004, 999.0], [248.1306, 19.0], [292.010101, 76.0], [292.044189, 11.0], [292.086487, 54.0], [292.124786, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Populoside (delta mass: 356.0896 Da; putative annotation: N/A; putative formula: C19H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "803.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:4951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349737", "EXTRACTSCAN": "28198", "SCANS": "28198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0900000000-d4042f05812005b893f9"}, "peaks": [[109.028198, 15.0], [133.028305, 17.0], [134.036194, 21.0], [135.0439, 800.0], [136.047394, 24.0], [161.0233, 57.0], [179.033997, 999.0], [180.037399, 32.0], [193.049606, 35.0], [327.123688, 23.0], [373.092712, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 162.0496 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2aro_neg:scan:16326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349738", "EXTRACTSCAN": "28199", "SCANS": "28199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9110100000-e82d76b5f08a18e66407"}, "peaks": [[51.255402, 60.0], [62.955502, 73.0], [68.346397, 85.0], [70.879799, 83.0], [78.957901, 999.0], [81.435898, 72.0], [96.968597, 286.0], [106.644302, 86.0], [138.979401, 126.0], [169.029907, 98.0], [200.332794, 98.0], [259.019989, 176.0], [268.438812, 92.0], [337.045898, 95.0], [421.068787, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 211.1308 Da; putative annotation: N/A; putative formula: C10H17N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:1116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349739", "EXTRACTSCAN": "28200", "SCANS": "28200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9201000000-20bc560e93f55076f37e"}, "peaks": [[59.014099, 999.0], [60.017399, 84.0], [71.014297, 154.0], [73.0299, 73.0], [77.077202, 43.0], [78.2649, 44.0], [84.359596, 45.0], [89.024803, 70.0], [97.209602, 42.0], [101.025101, 163.0], [102.028198, 50.0], [113.0252, 61.0], [119.035698, 49.0], [173.961807, 45.0], [210.121597, 51.0], [309.815887, 133.0], [389.779907, 87.0], [390.183899, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Populoside (delta mass: 162.0313 Da; putative annotation: caffeic acid CollisionEnergy:205060; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349740", "EXTRACTSCAN": "28201", "SCANS": "28201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-435ef00be129a03026f9"}, "peaks": [[107.049004, 11.0], [133.028305, 33.0], [134.036102, 32.0], [135.043793, 999.0], [136.047195, 24.0], [161.023193, 92.0], [177.018204, 11.0], [179.033905, 124.0], [197.044601, 17.0], [283.060699, 10.0], [311.055908, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-5-methylbenzoic acid (delta mass: 280.0369 Da; putative annotation: 3,8-Dihydroxy-1-methylanthraquinone-2-carboxylic acid; putative formula: C16H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run607:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349741", "EXTRACTSCAN": "28202", "SCANS": "28202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0209400000-61a80f81db49539e484c"}, "peaks": [[59.0131, 17.0], [71.013298, 13.0], [93.034599, 18.0], [117.034698, 63.0], [119.050797, 20.0], [121.029602, 54.0], [123.045303, 55.0], [133.029602, 79.0], [134.037903, 17.0], [135.045593, 16.0], [142.247101, 10.0], [145.029602, 193.0], [148.912003, 10.0], [161.024307, 140.0], [210.901596, 10.0], [216.505096, 14.0], [307.081787, 82.0], [313.087189, 24.0], [315.102295, 27.0], [316.075989, 16.0], [319.061798, 109.0], [325.087585, 23.0], [327.070587, 13.0], [330.087708, 17.0], [331.098511, 15.0], [340.072906, 14.0], [341.082001, 101.0], [342.089294, 19.0], [343.060211, 23.0], [343.098206, 58.0], [344.069611, 14.0], [357.078491, 36.0], [358.085297, 24.0], [359.092407, 129.0], [369.076996, 31.0], [371.056305, 35.0], [372.06311, 43.0], [385.071289, 179.0], [386.079712, 88.0], [387.087585, 999.0], [424.788513, 12.0], [431.078003, 913.0], [431.134796, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 274.0839 Da; putative annotation: Massbank:BML00688 Picrotoxinin; putative formula: C15H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_42RM_BESC-360-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1029:scan:2165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349742", "EXTRACTSCAN": "28203", "SCANS": "28203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-1930000000-d67f75120547eaddf9ac"}, "peaks": [[61.742298, 10.0], [67.018303, 13.0], [68.997704, 193.0], [69.033699, 16.0], [71.013298, 84.0], [81.034302, 23.0], [85.029099, 64.0], [91.018997, 15.0], [93.034798, 20.0], [97.029297, 109.0], [103.055, 22.0], [108.021698, 833.0], [109.029503, 944.0], [119.050201, 50.0], [121.029503, 15.0], [123.009003, 21.0], [123.045197, 188.0], [133.029602, 17.0], [147.045197, 207.0], [151.039993, 421.0], [152.011597, 83.0], [153.019196, 143.0], [175.0401, 78.0], [179.034897, 36.0], [205.051804, 10.0], [253.071594, 84.0], [297.061401, 999.0], [445.1138, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 548.3568 Da; putative annotation: N/A; putative formula: C29H56O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_20RF13453_NEG:scan:1902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349743", "EXTRACTSCAN": "28204", "SCANS": "28204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-6679203000-6922b01f5aeab5213eb1"}, "peaks": [[59.012501, 163.0], [69.358704, 28.0], [71.012398, 160.0], [83.110397, 31.0], [87.0075, 33.0], [89.023102, 247.0], [90.380203, 34.0], [101.023003, 199.0], [112.9841, 33.0], [113.023102, 122.0], [119.033699, 99.0], [125.023003, 99.0], [143.033707, 50.0], [161.044296, 71.0], [179.054901, 34.0], [235.082001, 136.0], [283.264404, 734.0], [305.087097, 35.0], [397.135101, 999.0], [415.145996, 295.0], [681.40509, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 42.9294 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_50_1-neg:scan:1345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349744", "EXTRACTSCAN": "28205", "SCANS": "28205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-4d8ff0818a2baef894e0"}, "peaks": [[79.058098, 24.0], [97.034401, 114.0], [118.960701, 31.0], [120.970299, 15.0], [134.992493, 12.0], [137.947495, 23.0], [146.750504, 22.0], [148.018204, 18.0], [149.040802, 12.0], [151.000397, 18.0], [156.724701, 49.0], [162.809601, 38.0], [164.004303, 58.0], [164.911499, 18.0], [171.052307, 11.0], [172.975494, 57.0], [173.976898, 31.0], [175.039093, 51.0], [175.976593, 33.0], [177.045593, 33.0], [178.0616, 14.0], [178.975098, 24.0], [180.835007, 12.0], [189.113205, 15.0], [190.232498, 23.0], [190.963196, 296.0], [191.924194, 999.0], [193.007706, 41.0], [193.959106, 19.0], [198.933899, 17.0], [199.906204, 16.0], [200.891907, 25.0], [203.525101, 15.0], [205.179001, 25.0], [206.041199, 18.0], [206.997604, 49.0], [208.0401, 18.0], [211.972504, 18.0], [213.106003, 58.0], [214.141296, 52.0], [215.046204, 11.0], [216.971405, 142.0], [218.149506, 81.0], [218.792496, 62.0], [219.401306, 16.0], [221.146393, 20.0], [226.248901, 14.0], [227.201401, 30.0], [235.072693, 37.0], [236.101898, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 100.0522 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_M_Neg_MS2_rep3:scan:413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349745", "EXTRACTSCAN": "28206", "SCANS": "28206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9770000000-abe327dcf32ad11bbd0e"}, "peaks": [[57.0341, 92.0], [59.013401, 170.0], [69.034103, 57.0], [71.013298, 183.0], [72.9925, 68.0], [73.0289, 166.0], [80.9645, 106.0], [83.0131, 77.0], [83.049599, 62.0], [85.028801, 182.0], [87.008003, 999.0], [87.044502, 52.0], [93.033798, 47.0], [95.0495, 90.0], [97.028603, 106.0], [99.044296, 72.0], [100.932701, 230.0], [101.023399, 67.0], [107.0495, 72.0], [109.028503, 47.0], [111.044296, 103.0], [112.0158, 64.0], [112.984802, 72.0], [113.023598, 120.0], [121.028801, 134.0], [121.0653, 49.0], [123.044502, 56.0], [125.023804, 60.0], [127.0392, 94.0], [129.018494, 111.0], [134.893997, 182.0], [136.0401, 45.0], [139.0392, 48.0], [143.034302, 72.0], [157.050003, 72.0], [177.055099, 49.0], [178.275101, 147.0], [189.127304, 55.0], [192.9879, 48.0], [231.085907, 230.0], [233.091995, 114.0], [233.116302, 89.0], [233.128098, 48.0], [241.791794, 172.0], [277.034912, 54.0], [277.052002, 98.0], [277.091003, 877.0], [277.106598, 84.0], [277.127594, 140.0], [277.143188, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Benzyl-3-hydroxy-2-(4-hydroxyphenyl)-2H-furan-5-one (delta mass: 206.0446 Da; putative annotation: N/A; putative formula: C8H16P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_RG6_01_3009:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349746", "EXTRACTSCAN": "28207", "SCANS": "28207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-5f1c9a43eb12f126c29f"}, "peaks": [[93.041397, 31.0], [131.049606, 25.0], [143.048203, 115.0], [236.426895, 22.0], [236.628906, 16.0], [237.091293, 999.0], [238.094193, 21.0], [281.078705, 80.0], [399.151611, 13.0], [443.138397, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 438.2827 Da; putative annotation: N/A; putative formula: C19H30N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-ACR24e:scan:6699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349747", "EXTRACTSCAN": "28208", "SCANS": "28208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9500004000-618e4d94446dcb0965cb"}, "peaks": [[51.995998, 20.0], [55.0172, 26.0], [57.033001, 61.0], [58.004299, 24.0], [59.0121, 82.0], [68.147202, 49.0], [71.012199, 354.0], [72.991203, 55.0], [73.027901, 59.0], [75.007103, 472.0], [83.012199, 43.0], [85.027802, 471.0], [87.007103, 115.0], [89.022499, 24.0], [92.189003, 55.0], [95.012299, 43.0], [96.958504, 163.0], [99.007202, 168.0], [101.022598, 180.0], [111.007202, 106.0], [113.022797, 684.0], [113.030701, 33.0], [115.001602, 33.0], [117.017502, 40.0], [157.014694, 25.0], [161.044296, 42.0], [173.008194, 53.0], [175.0233, 68.0], [179.033798, 31.0], [214.4319, 27.0], [241.002106, 41.0], [247.509598, 25.0], [278.471008, 25.0], [331.248199, 46.0], [341.769104, 26.0], [437.272186, 28.0], [448.249786, 24.0], [475.293091, 40.0], [480.96759, 31.0], [493.303314, 47.0], [613.141418, 29.0], [613.307495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 144.0786 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-B-CC:scan:4544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349748", "EXTRACTSCAN": "28209", "SCANS": "28209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fy2-9740000000-6860a9a0c89f97dab079"}, "peaks": [[51.4044, 25.0], [56.349201, 27.0], [56.9053, 27.0], [58.004501, 38.0], [59.012299, 331.0], [70.107498, 29.0], [71.012299, 554.0], [71.048698, 37.0], [72.991501, 77.0], [73.346703, 29.0], [83.169403, 32.0], [85.028099, 130.0], [87.007202, 57.0], [89.022903, 789.0], [92.111099, 47.0], [95.012703, 40.0], [96.477699, 30.0], [101.023003, 529.0], [113.023201, 275.0], [115.038696, 315.0], [117.7397, 39.0], [119.033699, 303.0], [123.9608, 38.0], [131.034195, 42.0], [133.049393, 106.0], [161.045593, 49.0], [172.1875, 32.0], [185.850403, 37.0], [193.946701, 37.0], [251.077301, 200.0], [295.069885, 23.0], [295.103485, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 308.8675 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.913000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:12117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349749", "EXTRACTSCAN": "28210", "SCANS": "28210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3910400000-b134ab3708739b7ac585"}, "peaks": [[71.012398, 261.0], [72.991798, 13.0], [73.028099, 120.0], [83.012497, 40.0], [85.028099, 137.0], [87.007599, 15.0], [89.022903, 49.0], [92.177597, 22.0], [95.012497, 21.0], [99.007401, 46.0], [101.016296, 15.0], [101.023003, 330.0], [112.984299, 83.0], [113.023102, 140.0], [113.030098, 13.0], [119.034203, 14.0], [125.023003, 18.0], [129.966995, 13.0], [129.974503, 806.0], [143.033997, 20.0], [159.029205, 38.0], [161.044601, 132.0], [197.962601, 177.0], [248.960693, 15.0], [263.149994, 163.0], [265.950714, 97.0], [333.937805, 16.0], [425.203003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [3,4,5-trihydroxy-6-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (delta mass: 238.1605 Da; putative annotation: N/A; putative formula: C13H23N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_GE12_01_8235:scan:368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349750", "EXTRACTSCAN": "28211", "SCANS": "28211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0710210900-42bfb897aeac48f883f3"}, "peaks": [[107.010597, 30.0], [123.007301, 25.0], [124.017899, 58.0], [125.023598, 256.0], [126.029701, 28.0], [126.8601, 14.0], [140.010696, 18.0], [141.0168, 47.0], [151.002396, 57.0], [165.943695, 14.0], [166.9944, 32.0], [168.003799, 83.0], [169.013199, 807.0], [170.017105, 118.0], [181.011307, 25.0], [181.048203, 18.0], [193.013504, 21.0], [195.008896, 14.0], [211.024002, 93.0], [223.021393, 19.0], [235.022003, 16.0], [237.041306, 16.0], [241.031693, 21.0], [253.038605, 29.0], [271.046295, 143.0], [272.046387, 41.0], [295.045013, 22.0], [313.053589, 94.0], [314.059601, 28.0], [331.066986, 57.0], [423.060913, 55.0], [424.056793, 36.0], [465.070587, 17.0], [466.078186, 16.0], [467.160889, 18.0], [483.075897, 197.0], [484.082214, 87.0], [485.180908, 28.0], [486.170898, 33.0], [520.12738, 16.0], [551.20282, 26.0], [567.205505, 64.0], [568.211914, 113.0], [569.2323, 125.0], [637.170288, 42.0], [719.223877, 237.0], [719.311584, 14.0], [720.226685, 687.0], [720.594971, 15.0], [721.235596, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucopyranoside, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 6-O-(6-deoxy-.alpha.-L-mannopyranosyl)- (delta mass: 56.0283 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:1141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349751", "EXTRACTSCAN": "28212", "SCANS": "28212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07p0-9600010000-3887eead1dee74907c92"}, "peaks": [[55.019299, 21.0], [57.034801, 23.0], [57.4743, 19.0], [59.014099, 733.0], [59.017899, 26.0], [63.802299, 16.0], [67.110298, 18.0], [71.014198, 936.0], [71.019203, 29.0], [73.0298, 177.0], [74.952301, 16.0], [76.593201, 17.0], [83.014297, 64.0], [85.0298, 381.0], [87.009102, 54.0], [89.024696, 471.0], [89.167397, 16.0], [90.799202, 19.0], [95.014198, 122.0], [99.0093, 35.0], [100.934402, 36.0], [101.024902, 502.0], [101.031403, 18.0], [112.986298, 42.0], [113.016602, 14.0], [113.025002, 999.0], [116.929199, 119.0], [119.0355, 187.0], [125.025101, 33.0], [131.035599, 19.0], [143.0354, 42.0], [161.045807, 114.0], [173.442703, 17.0], [179.056702, 36.0], [355.213104, 38.0], [371.130707, 20.0], [411.149292, 29.0], [471.168701, 29.0], [506.144104, 19.0], [517.09967, 28.0], [517.180176, 29.0], [517.266479, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 608.2691 Da; putative annotation: N/A; putative formula: C38H41O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097181_n:scan:955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349752", "EXTRACTSCAN": "28213", "SCANS": "28213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5490000000-0934197056390caf98b7"}, "peaks": [[59.012402, 310.0], [71.012398, 152.0], [73.028099, 95.0], [85.028, 35.0], [87.007103, 16.0], [89.022903, 204.0], [99.043701, 163.0], [101.023003, 238.0], [103.038803, 66.0], [111.043999, 15.0], [113.023201, 35.0], [115.038902, 75.0], [119.0336, 73.0], [127.038597, 15.0], [131.033707, 63.0], [143.033707, 103.0], [145.049103, 18.0], [163.059998, 80.0], [171.117294, 19.0], [175.096695, 24.0], [189.127808, 79.0], [205.070999, 134.0], [207.138504, 459.0], [209.117996, 14.0], [251.128906, 999.0], [255.438004, 10.0], [269.140289, 46.0], [286.960999, 13.0], [431.191193, 95.0], [493.970306, 11.0], [577.250427, 34.0], [757.30603, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 58.005 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098439_n:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349753", "EXTRACTSCAN": "28214", "SCANS": "28214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3940000000-07c2bf2053ec155ea84d"}, "peaks": [[59.012199, 248.0], [59.6105, 55.0], [64.994499, 65.0], [67.063904, 66.0], [71.012001, 173.0], [75.007004, 71.0], [75.756699, 62.0], [77.198402, 72.0], [89.022598, 217.0], [96.958603, 115.0], [101.023201, 115.0], [113.023102, 89.0], [119.033798, 77.0], [123.963501, 67.0], [138.030899, 203.0], [153.054398, 151.0], [161.080902, 321.0], [174.955994, 74.0], [178.387497, 71.0], [182.0215, 210.0], [182.057999, 73.0], [189.948898, 73.0], [197.044601, 999.0], [197.081207, 228.0], [211.059494, 134.0], [223.058899, 75.0], [239.055206, 447.0], [245.035004, 241.0], [269.065613, 87.0], [291.041107, 212.0], [299.079803, 88.0], [359.097107, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EA285154 Albuterol|Salbutamol|4-[2-(tert-butylamino)-1-hydroxy-ethyl]-2-methylol-phenol (delta mass: 64.8421 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_Blank_start:scan:3649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349754", "EXTRACTSCAN": "28215", "SCANS": "28215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc0-0191000000-7a299e7e7e0454e5c8ef"}, "peaks": [[60.915501, 65.0], [90.578499, 64.0], [154.990799, 133.0], [159.043198, 69.0], [166.991592, 154.0], [174.406494, 67.0], [216.988297, 632.0], [217.010605, 575.0], [220.124893, 75.0], [236.998901, 89.0], [242.986801, 80.0], [254.985901, 354.0], [262.9935, 118.0], [282.979889, 999.0], [302.986603, 481.0], [303.161987, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 194.1678 Da; putative annotation: N/A; putative formula: C13H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349755", "EXTRACTSCAN": "28216", "SCANS": "28216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9101000000-bf5bf2b87db81e1685f8"}, "peaks": [[53.331402, 70.0], [54.172001, 71.0], [55.0186, 165.0], [57.034302, 150.0], [58.427898, 72.0], [59.013599, 568.0], [62.101601, 76.0], [62.662399, 83.0], [62.665298, 80.0], [67.019302, 94.0], [69.981102, 87.0], [71.014, 999.0], [72.993103, 553.0], [75.008904, 794.0], [85.0298, 563.0], [85.962898, 85.0], [87.0093, 180.0], [95.014801, 90.0], [99.009499, 212.0], [113.025497, 475.0], [130.977997, 95.0], [175.024796, 138.0], [183.914307, 127.0], [207.345703, 123.0], [261.893799, 103.0], [280.467987, 92.0], [358.168915, 100.0], [387.202789, 804.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Echoside B (delta mass: 4.3652 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S002:scan:19284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349756", "EXTRACTSCAN": "28217", "SCANS": "28217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0010900000-7dd8c3f59fd620092871"}, "peaks": [[113.0243, 89.0], [120.014603, 30.0], [121.028999, 36.0], [143.109406, 58.0], [175.028702, 132.0], [291.122101, 349.0], [292.126007, 147.0], [294.125092, 28.0], [297.2099, 158.0], [298.217804, 28.0], [299.128113, 37.0], [385.167786, 63.0], [386.163788, 53.0], [395.125793, 32.0], [400.151794, 32.0], [409.143707, 33.0], [409.18869, 44.0], [411.2052, 44.0], [427.155487, 34.0], [429.201202, 45.0], [429.226196, 67.0], [430.2005, 34.0], [431.195801, 84.0], [449.126099, 92.0], [464.193298, 104.0], [464.21579, 117.0], [465.149292, 111.0], [465.189087, 286.0], [465.218292, 76.0], [465.25, 29.0], [465.291901, 105.0], [466.137909, 35.0], [466.203491, 58.0], [466.250793, 35.0], [467.157288, 999.0], [467.229095, 165.0], [467.263489, 47.0], [468.149902, 105.0], [468.194214, 82.0], [469.120087, 46.0], [469.13501, 35.0], [469.160889, 215.0], [469.199799, 47.0], [469.226013, 70.0], [470.113312, 23.0], [470.229706, 47.0], [471.125885, 246.0], [471.161011, 87.0], [471.172791, 24.0], [471.209808, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 208.0235 Da; putative annotation: N/A; putative formula: C7H4N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002283:D1_TF_E_Lip_Neg:scan:1034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349757", "EXTRACTSCAN": "28218", "SCANS": "28218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1592000000-ba96af75bbd6b0233efb"}, "peaks": [[73.0289, 71.0], [79.956703, 25.0], [80.107597, 17.0], [83.013199, 33.0], [87.008003, 15.0], [89.023804, 62.0], [97.028702, 67.0], [101.023697, 125.0], [103.129303, 15.0], [112.181, 14.0], [112.985001, 44.0], [113.023697, 52.0], [113.185997, 14.0], [115.039497, 19.0], [119.034203, 32.0], [123.8703, 16.0], [125.023697, 22.0], [143.033997, 42.0], [161.037201, 16.0], [161.044601, 321.0], [162.844604, 15.0], [173.406494, 108.0], [179.055206, 146.0], [202.533401, 15.0], [203.074097, 17.0], [218.512497, 15.0], [220.541702, 15.0], [221.065506, 145.0], [248.694702, 14.0], [263.076294, 33.0], [265.146301, 76.0], [277.1651, 18.0], [277.182892, 999.0], [277.200592, 35.0], [278.186798, 93.0], [279.162598, 74.0], [281.086212, 23.0], [291.198914, 79.0], [292.201691, 36.0], [341.107605, 82.0], [345.170197, 268.0], [383.118011, 197.0], [415.98349, 17.0], [425.128693, 84.0], [443.137085, 20.0], [510.666412, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALICIN (delta mass: 140.0376 Da; putative annotation: N/A; putative formula: C9H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RM_BESC-847-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run987:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349758", "EXTRACTSCAN": "28219", "SCANS": "28219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-5900000000-1dbc1acb74677caf0321"}, "peaks": [[71.013397, 28.0], [81.034302, 153.0], [82.037804, 42.0], [83.050003, 999.0], [84.053398, 302.0], [85.054398, 41.0], [93.034599, 102.0], [94.037903, 45.0], [95.038803, 12.0], [109.029602, 166.0], [110.032997, 42.0], [111.034401, 24.0], [111.045303, 59.0], [112.048599, 15.0], [121.029701, 338.0], [122.033096, 138.0], [123.035103, 62.0], [123.045303, 564.0], [124.048698, 210.0], [125.050301, 96.0], [133.029602, 19.0], [137.024704, 197.0], [138.028, 113.0], [139.029404, 60.0], [145.030106, 12.0], [155.035294, 283.0], [156.038605, 118.0], [157.039902, 108.0], [161.024704, 31.0], [161.045898, 12.0], [351.364807, 17.0], [425.134308, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 72.0575 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:42_DHA_ester_V70_NMBHA_F2:scan:1112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349759", "EXTRACTSCAN": "28220", "SCANS": "28220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9870000000-3789ecaa6f09ee5e0174"}, "peaks": [[55.018902, 230.0], [57.0345, 77.0], [57.0844, 19.0], [59.013802, 128.0], [59.977001, 19.0], [69.0345, 136.0], [70.069099, 20.0], [71.050201, 131.0], [72.293098, 21.0], [78.959, 43.0], [83.050201, 70.0], [96.061302, 21.0], [96.969597, 31.0], [97.065903, 33.0], [99.008698, 555.0], [100.016502, 494.0], [101.024597, 30.0], [109.065804, 26.0], [111.081497, 79.0], [115.039902, 30.0], [128.5224, 23.0], [135.081696, 29.0], [137.097198, 37.0], [139.076294, 30.0], [146.264801, 21.0], [147.117599, 51.0], [153.091995, 126.0], [163.113297, 44.0], [165.128494, 231.0], [173.097305, 22.0], [173.474304, 24.0], [181.123199, 49.0], [181.6409, 21.0], [191.107697, 162.0], [209.118301, 999.0], [227.450897, 23.0], [233.430496, 21.0], [235.098007, 38.0], [253.108398, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 620.1947 Da; putative annotation: N/A; putative formula: C39H28N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349760", "EXTRACTSCAN": "28221", "SCANS": "28221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3941000000-ee15aed68905edcaf2c8"}, "peaks": [[59.012402, 179.0], [61.572102, 42.0], [71.012398, 209.0], [85.027802, 81.0], [87.007401, 65.0], [89.022903, 264.0], [91.7994, 208.0], [93.032898, 62.0], [101.022903, 229.0], [108.603401, 41.0], [113.022903, 309.0], [119.0336, 140.0], [123.043404, 58.0], [125.023003, 107.0], [135.043793, 88.0], [137.023102, 125.0], [143.033401, 57.0], [143.504593, 38.0], [149.023804, 53.0], [151.038696, 707.0], [152.634506, 41.0], [161.0233, 99.0], [161.044296, 88.0], [175.093201, 40.0], [179.0336, 62.0], [179.055206, 101.0], [190.904404, 39.0], [193.0504, 83.0], [221.065903, 106.0], [253.071198, 999.0], [277.070587, 48.0], [295.080414, 57.0], [297.283905, 47.0], [298.122894, 39.0], [355.102997, 267.0], [362.235809, 51.0], [408.881592, 50.0], [438.207611, 49.0], [475.148285, 48.0], [517.155579, 76.0], [549.106018, 77.0], [598.736328, 85.0], [670.086426, 80.0], [736.99292, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 628.3467 Da; putative annotation: (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C32H52O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349761", "EXTRACTSCAN": "28222", "SCANS": "28222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r70-9710000010-cef9c70203d881ab985b"}, "peaks": [[59.012798, 999.0], [62.1665, 82.0], [65.327797, 96.0], [69.545998, 100.0], [71.012802, 803.0], [73.028397, 135.0], [81.479698, 88.0], [85.028397, 152.0], [89.0233, 869.0], [101.0233, 914.0], [113.023499, 634.0], [119.033997, 458.0], [126.730301, 97.0], [129.018097, 140.0], [130.337494, 86.0], [143.033997, 106.0], [161.044403, 181.0], [179.054993, 175.0], [221.065903, 223.0], [226.531494, 98.0], [254.045593, 112.0], [300.075104, 93.0], [352.435089, 101.0], [381.59549, 108.0], [645.346619, 169.0], [726.215881, 107.0], [807.399902, 486.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 358.1255 Da; putative annotation: loganic acid; putative formula: C16H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349762", "EXTRACTSCAN": "28223", "SCANS": "28223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9300430000-187e8fee301b05c53e34"}, "peaks": [[50.1535, 29.0], [51.465698, 59.0], [56.353401, 46.0], [59.012501, 582.0], [68.309097, 24.0], [71.012398, 390.0], [73.028099, 187.0], [74.362099, 30.0], [74.366203, 24.0], [78.957703, 58.0], [83.012398, 64.0], [85.028099, 105.0], [86.4841, 27.0], [89.023003, 220.0], [96.958801, 28.0], [96.968399, 78.0], [97.027802, 28.0], [99.007401, 214.0], [99.924301, 243.0], [101.023003, 170.0], [113.022797, 90.0], [115.918999, 120.0], [116.927002, 252.0], [125.022499, 35.0], [127.002197, 25.0], [131.0336, 63.0], [143.032394, 32.0], [149.044006, 114.0], [151.074799, 43.0], [157.592606, 23.0], [183.598206, 31.0], [191.055298, 56.0], [463.182007, 999.0], [463.233887, 17.0], [471.058289, 80.0], [507.084808, 103.0], [507.171204, 899.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 610.2452 Da; putative annotation: N/A; putative formula: C33H43N2O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349763", "EXTRACTSCAN": "28224", "SCANS": "28224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6500102900-3d3fc0a539dec52f46f5"}, "peaks": [[59.012501, 207.0], [59.618801, 47.0], [68.222504, 52.0], [71.012497, 245.0], [73.028503, 67.0], [82.477402, 55.0], [85.028099, 69.0], [89.023102, 368.0], [92.894699, 56.0], [101.0233, 277.0], [113.023102, 203.0], [119.033798, 170.0], [143.033493, 79.0], [144.990494, 115.0], [145.049194, 55.0], [161.045105, 82.0], [465.322388, 314.0], [627.374329, 296.0], [681.296875, 64.0], [713.284424, 200.0], [727.301086, 168.0], [772.426575, 253.0], [773.429871, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1,3-dihydro-2H-benzimidazole-2-thione (delta mass: 72.0271 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349764", "EXTRACTSCAN": "28225", "SCANS": "28225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0490000000-59053ef16daf46d07664"}, "peaks": [[55.5228, 35.0], [65.596199, 38.0], [92.312302, 35.0], [117.033302, 48.0], [119.048599, 124.0], [125.023201, 46.0], [135.573395, 35.0], [146.035599, 55.0], [147.043396, 116.0], [148.052094, 57.0], [163.038605, 142.0], [163.245102, 32.0], [175.038895, 141.0], [176.046494, 77.0], [191.034302, 40.0], [192.041595, 41.0], [205.049896, 59.0], [211.710297, 37.0], [220.020294, 22.0], [220.036804, 999.0], [235.024704, 62.0], [235.060699, 803.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 241.1441 Da; putative annotation: N/A; putative formula: C12H15N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_26_HILICneg:scan:10358", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349765", "EXTRACTSCAN": "28226", "SCANS": "28226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-5549500000-744fb86865f56b44fc57"}, "peaks": [[41.2691, 29.0], [46.689701, 37.0], [70.030098, 45.0], [74.024597, 198.0], [81.288498, 28.0], [84.4963, 30.0], [88.040497, 576.0], [130.087799, 77.0], [135.732895, 28.0], [143.119202, 306.0], [152.073303, 30.0], [157.135101, 96.0], [162.856598, 33.0], [169.098694, 87.0], [181.098495, 41.0], [187.1091, 71.0], [199.145996, 129.0], [201.126404, 61.0], [202.048996, 66.0], [204.452805, 31.0], [214.155106, 68.0], [218.022705, 51.0], [243.136902, 39.0], [258.147186, 138.0], [259.168213, 30.0], [270.145508, 88.0], [282.147095, 81.0], [288.155701, 44.0], [295.528503, 28.0], [300.156799, 999.0], [312.157288, 71.0], [316.152191, 43.0], [330.167786, 296.0], [360.179901, 106.0], [402.184387, 48.0], [420.2005, 927.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 387.1895 Da; putative annotation: N/A; putative formula: C18H29NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-ACR12a:scan:7067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349766", "EXTRACTSCAN": "28227", "SCANS": "28227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-9100000000-7e5e7c021fa506c22918"}, "peaks": [[59.012299, 844.0], [61.986801, 999.0], [71.0121, 80.0], [72.991699, 13.0], [73.027901, 21.0], [83.012299, 15.0], [85.027901, 25.0], [87.043701, 14.0], [89.022903, 43.0], [92.191704, 18.0], [96.958603, 35.0], [97.028, 10.0], [99.006897, 18.0], [101.022697, 88.0], [101.058998, 13.0], [111.007103, 11.0], [113.022797, 51.0], [119.033897, 24.0], [159.0289, 10.0], [161.044098, 53.0], [175.039093, 19.0], [179.054993, 12.0], [193.050201, 13.0], [255.196701, 11.0], [281.247986, 26.0], [390.180389, 17.0], [399.237488, 65.0], [417.249298, 84.0], [566.10437, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 418.126 Da; putative annotation: N/A; putative formula: C21H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:10396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349767", "EXTRACTSCAN": "28228", "SCANS": "28228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5940000000-038510ab9fffb3941d3b"}, "peaks": [[52.439201, 35.0], [58.966702, 41.0], [59.0131, 467.0], [62.1213, 35.0], [64.253098, 40.0], [71.013199, 186.0], [71.064003, 42.0], [73.028801, 120.0], [73.790398, 37.0], [79.055496, 45.0], [81.034103, 54.0], [85.0289, 68.0], [89.023903, 113.0], [91.608101, 41.0], [92.705002, 41.0], [93.034103, 96.0], [97.029297, 68.0], [101.024101, 335.0], [101.900497, 41.0], [102.816399, 40.0], [102.9935, 44.0], [103.039803, 193.0], [112.985497, 74.0], [119.034798, 125.0], [121.029503, 189.0], [125.0243, 310.0], [137.0242, 556.0], [143.034607, 41.0], [145.0504, 50.0], [163.061203, 141.0], [165.055695, 110.0], [169.014297, 159.0], [174.956207, 203.0], [195.065399, 59.0], [197.061203, 57.0], [227.071396, 999.0], [228.074997, 163.0], [242.943695, 132.0], [299.034088, 44.0], [307.104095, 73.0], [330.838196, 49.0], [410.093689, 54.0], [453.513885, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 145.9444 Da; putative annotation: N/A; putative formula: C3H2N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349768", "EXTRACTSCAN": "28229", "SCANS": "28229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r7r-9641000000-de19875ac7ae7e995ea4"}, "peaks": [[54.785801, 80.0], [59.012798, 999.0], [61.987301, 232.0], [71.012802, 362.0], [73.028397, 302.0], [83.012703, 98.0], [85.028503, 145.0], [87.007698, 212.0], [88.045601, 80.0], [89.023201, 619.0], [101.0233, 643.0], [101.722, 90.0], [113.023201, 313.0], [115.002899, 106.0], [115.039497, 148.0], [128.034302, 217.0], [129.037704, 91.0], [130.655502, 82.0], [143.033493, 136.0], [161.044693, 190.0], [163.059402, 120.0], [209.092407, 198.0], [265.093414, 151.0], [278.996185, 139.0], [281.009308, 546.0], [281.117004, 111.0], [281.150085, 162.0], [283.10321, 288.0], [325.102814, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 188.0519 Da; putative annotation: N/A; putative formula: C8H14OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349769", "EXTRACTSCAN": "28230", "SCANS": "28230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9610000000-3b95d4b7c78dde65eb90"}, "peaks": [[54.275902, 58.0], [54.944302, 51.0], [59.012402, 92.0], [63.004398, 59.0], [63.085602, 55.0], [63.436501, 57.0], [65.957001, 64.0], [71.012299, 199.0], [75.007301, 126.0], [85.028297, 110.0], [89.023102, 151.0], [93.328499, 73.0], [96.958801, 999.0], [97.028297, 95.0], [100.815903, 66.0], [101.023102, 140.0], [105.767097, 73.0], [113.023201, 265.0], [113.144302, 61.0], [113.431396, 74.0], [119.033798, 88.0], [128.034393, 128.0], [133.113098, 66.0], [143.035095, 74.0], [157.030502, 227.0], [186.929001, 198.0], [187.040894, 101.0], [197.451401, 67.0], [205.0522, 86.0], [214.242599, 77.0], [221.066895, 76.0], [265.61969, 72.0], [283.942993, 78.0], [293.256195, 85.0], [529.158386, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 154.0458 Da; putative annotation: N/A; putative formula: C8H10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:4339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349770", "EXTRACTSCAN": "28231", "SCANS": "28231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9300000000-9ae774d5fbc314fb5e9f"}, "peaks": [[54.0392, 57.0], [57.033001, 124.0], [59.009899, 93.0], [59.012501, 801.0], [71.012497, 561.0], [72.2509, 57.0], [72.559303, 61.0], [72.991699, 240.0], [73.028, 83.0], [75.007202, 245.0], [82.584, 64.0], [85.028099, 999.0], [85.512703, 62.0], [87.007301, 278.0], [89.023201, 276.0], [95.012802, 213.0], [99.007401, 388.0], [101.023201, 79.0], [103.002197, 99.0], [113.023102, 722.0], [115.002098, 106.0], [117.018204, 162.0], [137.163193, 68.0], [153.037003, 130.0], [153.091202, 126.0], [193.034302, 73.0], [197.730804, 73.0], [249.076599, 120.0], [249.114304, 123.0], [283.020691, 95.0], [312.221588, 70.0], [329.069214, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-(2-methylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione (delta mass: 454.2637 Da; putative annotation: N/A; putative formula: C28H39O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.487000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_RE12_01_8386:scan:1053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349771", "EXTRACTSCAN": "28232", "SCANS": "28232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290301000-2561bd71b7406d06141c"}, "peaks": [[115.920601, 37.0], [116.924797, 12.0], [125.023201, 16.0], [125.057297, 30.0], [137.022507, 30.0], [144.922806, 25.0], [146.963303, 15.0], [165.091995, 87.0], [181.086594, 18.0], [192.994598, 14.0], [195.063995, 112.0], [198.914902, 13.0], [201.008698, 12.0], [207.065994, 60.0], [208.745407, 21.0], [209.081604, 999.0], [221.082199, 450.0], [223.003296, 21.0], [223.374603, 13.0], [223.880005, 14.0], [245.989105, 12.0], [252.962494, 13.0], [263.130798, 58.0], [267.990295, 12.0], [277.142792, 21.0], [288.946686, 16.0], [288.98761, 13.0], [289.153595, 19.0], [298.992615, 32.0], [330.028412, 12.0], [357.170685, 13.0], [369.134491, 77.0], [381.134186, 17.0], [388.865692, 12.0], [427.214386, 121.0], [429.983795, 12.0], [441.22821, 339.0], [442.238708, 60.0], [445.225006, 126.0], [453.193787, 15.0], [453.23111, 41.0], [454.232391, 15.0], [459.232605, 45.0], [649.300293, 68.0], [650.294189, 15.0], [663.323608, 181.0], [664.332581, 33.0], [837.001282, 13.0], [899.1604, 16.0], [899.461609, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 166.1358 Da; putative annotation: N/A; putative formula: C11H18O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:2335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349772", "EXTRACTSCAN": "28233", "SCANS": "28233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9436000000-9e96f8e4cecce303ab15"}, "peaks": [[57.033501, 449.0], [59.012798, 999.0], [69.033798, 44.0], [71.013, 65.0], [71.0494, 48.0], [72.992104, 67.0], [73.028397, 182.0], [79.956299, 128.0], [83.049202, 102.0], [85.028397, 56.0], [87.007698, 237.0], [95.049202, 72.0], [97.064796, 141.0], [99.043999, 90.0], [111.080704, 70.0], [113.060097, 115.0], [113.0961, 55.0], [125.096497, 68.0], [127.075897, 50.0], [129.054794, 59.0], [129.090607, 47.0], [139.076202, 96.0], [139.112198, 48.0], [157.086304, 383.0], [171.102402, 44.0], [183.139008, 133.0], [187.096695, 50.0], [193.100006, 75.0], [197.117996, 44.0], [199.133804, 120.0], [201.113205, 111.0], [213.1492, 98.0], [219.638504, 148.0], [241.090302, 49.0], [243.159607, 43.0], [257.139801, 76.0], [267.106689, 75.0], [267.196686, 122.0], [269.145294, 46.0], [269.174805, 223.0], [271.191101, 46.0], [283.099915, 71.0], [285.2052, 49.0], [303.157593, 58.0], [311.187988, 80.0], [311.225098, 51.0], [329.105896, 167.0], [329.147186, 228.0], [329.196686, 708.0], [329.234406, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-6-carbonitrile (delta mass: 64.9601 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.006000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349773", "EXTRACTSCAN": "28234", "SCANS": "28234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-5900000000-c25a75da85fbca11bf1e"}, "peaks": [[53.619999, 22.0], [62.5676, 24.0], [64.790901, 20.0], [65.383003, 24.0], [70.709396, 21.0], [72.993103, 999.0], [78.9589, 25.0], [82.0299, 21.0], [87.008904, 29.0], [87.045197, 36.0], [89.024399, 40.0], [96.045502, 60.0], [110.985497, 164.0], [112.985703, 63.0], [113.035797, 39.0], [114.056, 71.0], [125.097099, 109.0], [128.035294, 71.0], [139.037399, 20.0], [140.072006, 23.0], [141.067001, 383.0], [141.103394, 28.0], [142.070206, 25.0], [142.086899, 29.0], [152.996002, 30.0], [183.027603, 254.0], [185.021896, 84.0], [185.043304, 177.0], [185.056702, 220.0], [185.092896, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 518.3459 Da; putative annotation: N/A; putative formula: C28H54O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:12374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349774", "EXTRACTSCAN": "28235", "SCANS": "28235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9510001000-22bcf655a5d38071da41"}, "peaks": [[53.5555, 105.0], [57.4585, 108.0], [59.0131, 815.0], [61.02, 120.0], [61.851601, 109.0], [66.604897, 114.0], [71.0131, 999.0], [73.028801, 518.0], [73.806999, 119.0], [74.911301, 153.0], [85.028999, 312.0], [89.023903, 615.0], [90.529701, 155.0], [91.9133, 188.0], [100.430298, 130.0], [101.024101, 960.0], [101.546799, 131.0], [110.275002, 183.0], [112.985397, 271.0], [113.0242, 427.0], [140.347595, 121.0], [161.073303, 161.0], [181.067307, 144.0], [185.069, 149.0], [186.715805, 136.0], [225.457504, 139.0], [236.4832, 155.0], [245.362305, 133.0], [247.331207, 149.0], [257.935699, 147.0], [291.903809, 128.0], [336.105103, 141.0], [336.414307, 147.0], [348.621399, 144.0], [632.252991, 150.0], [653.408325, 262.0], [654.415222, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 500.2384 Da; putative annotation: N/A; putative formula: C24H32N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349775", "EXTRACTSCAN": "28236", "SCANS": "28236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9600006000-f94830972c9af42adcb1"}, "peaks": [[55.017899, 38.0], [57.033798, 25.0], [57.406101, 22.0], [59.012901, 447.0], [63.745201, 21.0], [64.409698, 22.0], [64.693604, 21.0], [68.906197, 24.0], [71.013, 271.0], [71.482697, 52.0], [73.028702, 34.0], [82.666801, 26.0], [83.013496, 50.0], [83.903297, 27.0], [85.028999, 111.0], [89.023804, 285.0], [91.891998, 47.0], [92.859497, 25.0], [95.013702, 29.0], [101.024101, 266.0], [104.250504, 30.0], [110.625397, 25.0], [112.998001, 26.0], [113.0242, 252.0], [119.034897, 181.0], [143.034805, 51.0], [161.045593, 79.0], [179.055603, 127.0], [196.227997, 33.0], [221.068298, 41.0], [270.360901, 25.0], [306.982788, 27.0], [372.397797, 31.0], [399.003815, 27.0], [481.265411, 126.0], [517.182312, 31.0], [636.257019, 33.0], [643.317627, 999.0], [679.293274, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 128.0262 Da; putative annotation: N/A; putative formula: C9H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349776", "EXTRACTSCAN": "28237", "SCANS": "28237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9505000000-7fdb66def8852c193ff1"}, "peaks": [[57.545399, 26.0], [59.012501, 710.0], [67.017601, 28.0], [69.437698, 22.0], [70.1194, 45.0], [70.123299, 52.0], [71.012497, 309.0], [72.493103, 20.0], [72.991898, 55.0], [73.673203, 25.0], [76.5466, 21.0], [82.188797, 22.0], [85.028198, 87.0], [87.007401, 26.0], [87.484497, 22.0], [89.023102, 223.0], [93.032997, 122.0], [95.012199, 38.0], [96.7761, 27.0], [101.023003, 176.0], [113.022903, 80.0], [119.0336, 113.0], [119.0485, 94.0], [145.028702, 32.0], [151.038803, 39.0], [155.0336, 33.0], [161.750397, 25.0], [163.038696, 73.0], [173.044296, 271.0], [191.054199, 112.0], [233.092896, 30.0], [332.136993, 26.0], [337.091888, 31.0], [337.106293, 41.0], [337.150513, 999.0], [337.192413, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 488.3147 Da; putative annotation: N/A; putative formula: C30H48OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349777", "EXTRACTSCAN": "28238", "SCANS": "28238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0075-9500020000-56194dcd3111c4e4565b"}, "peaks": [[57.033401, 118.0], [59.012798, 210.0], [69.0336, 122.0], [71.012802, 243.0], [71.049202, 75.0], [72.020599, 51.0], [72.992104, 327.0], [73.028503, 175.0], [83.012802, 79.0], [83.049202, 84.0], [85.028503, 498.0], [87.007896, 305.0], [87.044098, 163.0], [89.023598, 61.0], [95.012802, 176.0], [97.028603, 206.0], [99.007797, 687.0], [99.044197, 680.0], [101.023399, 97.0], [109.028397, 56.0], [109.065002, 58.0], [111.0075, 86.0], [112.984398, 130.0], [113.023499, 507.0], [115.039398, 64.0], [119.049202, 71.0], [123.007599, 86.0], [135.044403, 52.0], [140.011002, 50.0], [141.018494, 999.0], [142.022003, 58.0], [159.0289, 143.0], [163.039093, 114.0], [175.112305, 49.0], [223.133698, 61.0], [253.143997, 118.0], [267.160095, 69.0], [303.270996, 52.0], [303.302795, 53.0], [331.191406, 96.0], [421.259308, 185.0], [422.262085, 71.0], [503.302612, 117.0], [505.313904, 97.0], [506.312988, 49.0], [521.312622, 572.0], [522.315002, 208.0], [563.321228, 104.0], [663.344482, 102.0], [664.34613, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PYRROLE-2-CARBOXYLIC ACID CollisionEnergy:102040 (delta mass: 75.8506 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.875000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Amygdala_28_HILICneg:scan:17749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349778", "EXTRACTSCAN": "28239", "SCANS": "28239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0900000000-e198a8550092e5224696"}, "peaks": [[50.146198, 147.0], [108.457001, 170.0], [110.015701, 141.0], [141.865906, 694.0], [149.899094, 306.0], [150.4944, 141.0], [167.908997, 220.0], [185.875, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 57.9592 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349779", "EXTRACTSCAN": "28240", "SCANS": "28240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-2f376ab3fde0230b31fe"}, "peaks": [[56.062698, 19.0], [59.012402, 49.0], [69.5653, 22.0], [71.012299, 35.0], [74.960403, 62.0], [84.012299, 63.0], [85.027901, 38.0], [87.007301, 999.0], [87.012703, 42.0], [91.791901, 28.0], [92.926498, 98.0], [94.923599, 49.0], [96.959, 24.0], [98.0597, 180.0], [100.0392, 33.0], [100.227798, 20.0], [113.023102, 39.0], [114.0233, 55.0], [119.033997, 36.0], [120.858704, 26.0], [122.139702, 25.0], [144.033798, 40.0], [144.966003, 141.0], [156.033707, 38.0], [159.156006, 23.0], [170.0448, 139.0], [186.044403, 97.0], [204.055405, 55.0], [221.677597, 25.0], [276.077515, 30.0], [296.839386, 23.0], [308.096588, 32.0], [366.108002, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 70.0778 Da; putative annotation: N/A; putative formula: C5H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6458:QC20200804QCX03N:scan:1776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349780", "EXTRACTSCAN": "28241", "SCANS": "28241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbj-7910000000-a91bf2dbede33b99efc9"}, "peaks": [[52.627899, 62.0], [55.0172, 70.0], [55.183701, 60.0], [56.873199, 64.0], [59.0121, 999.0], [61.986599, 157.0], [71.0121, 494.0], [73.027496, 103.0], [81.283203, 65.0], [83.0121, 127.0], [84.505302, 92.0], [85.027603, 410.0], [88.038399, 117.0], [89.022697, 104.0], [93.180199, 79.0], [99.007103, 105.0], [101.022598, 776.0], [113.022697, 191.0], [119.033302, 94.0], [130.941895, 598.0], [132.028198, 130.0], [135.029404, 617.0], [145.965607, 337.0], [147.945099, 105.0], [157.860992, 88.0], [160.075607, 131.0], [161.044403, 111.0], [165.955093, 388.0], [189.9552, 109.0], [207.9664, 382.0], [249.134003, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 29.9732 Da; putative annotation: N/A; putative formula: H-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349781", "EXTRACTSCAN": "28242", "SCANS": "28242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-2900000000-390512d33d0d8a931277"}, "peaks": [[65.0019, 81.0], [68.996803, 79.0], [78.918701, 74.0], [78.957703, 226.0], [81.033302, 89.0], [81.951698, 79.0], [83.012497, 259.0], [91.017601, 233.0], [109.028, 999.0], [117.133301, 71.0], [124.014603, 73.0], [125.023003, 217.0], [136.059204, 77.0], [137.023102, 373.0], [138.031097, 87.0], [139.0392, 89.0], [142.008194, 87.0], [149.023804, 66.0], [151.002304, 124.0], [153.017899, 822.0], [153.054199, 232.0], [153.677002, 65.0], [167.034195, 132.0], [196.894196, 162.0], [197.044601, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 488.3879 Da; putative annotation: N/A; putative formula: C32H48N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096978_n:scan:2408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349782", "EXTRACTSCAN": "28243", "SCANS": "28243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9710000000-41c7a10fb05308d11406"}, "peaks": [[53.428501, 97.0], [55.4086, 114.0], [59.012501, 674.0], [59.0149, 114.0], [65.341103, 98.0], [71.012299, 629.0], [72.9916, 138.0], [78.957497, 157.0], [85.028198, 195.0], [89.023003, 999.0], [101.023003, 272.0], [102.700996, 136.0], [112.984596, 215.0], [113.023003, 454.0], [119.033897, 446.0], [121.028503, 192.0], [124.989899, 142.0], [131.0336, 154.0], [131.626007, 131.0], [156.4655, 129.0], [170.981995, 137.0], [171.102005, 286.0], [173.311295, 122.0], [203.489502, 128.0], [251.015106, 135.0], [297.242889, 168.0], [365.232788, 144.0], [526.912415, 152.0], [637.421326, 234.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,6-DIMETHOXYBENZOIC ACID\"\" (delta mass: 27.0102 Da; putative annotation: N/A; putative formula: CHN)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349783", "EXTRACTSCAN": "28244", "SCANS": "28244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1910000000-04f005cb5cdff3d3ea90"}, "peaks": [[59.239498, 17.0], [66.585197, 20.0], [67.017502, 27.0], [75.181503, 23.0], [76.959396, 19.0], [78.957497, 115.0], [87.923897, 78.0], [91.799004, 28.0], [93.033203, 81.0], [102.018402, 27.0], [103.9188, 99.0], [106.0411, 68.0], [107.048897, 999.0], [108.020203, 40.0], [108.052299, 43.0], [119.048897, 119.0], [121.028198, 98.0], [135.044205, 113.0], [136.930801, 61.0], [137.023102, 48.0], [138.031601, 34.0], [151.002808, 85.0], [163.039093, 78.0], [164.042297, 59.0], [164.070602, 281.0], [164.925797, 58.0], [165.018402, 57.0], [166.026398, 47.0], [180.065704, 27.0], [184.563095, 24.0], [194.0215, 40.0], [208.060806, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 163.0465 Da; putative annotation: N/A; putative formula: C2HN11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0292_2:scan:1920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349784", "EXTRACTSCAN": "28245", "SCANS": "28245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0901000000-15d35a52092179128089"}, "peaks": [[61.008999, 16.0], [70.028603, 73.0], [82.028503, 39.0], [84.007797, 41.0], [100.039001, 11.0], [112.002899, 10.0], [114.018402, 244.0], [114.035698, 16.0], [115.019302, 12.0], [125.039299, 157.0], [125.9925, 11.0], [126.009804, 14.0], [126.018501, 796.0], [126.035599, 999.0], [127.021698, 20.0], [127.039001, 18.0], [143.049896, 13.0], [144.029099, 164.0], [144.046295, 84.0], [145.030304, 106.0], [152.014999, 29.0], [169.029694, 22.0], [170.025803, 169.0], [187.0401, 60.0], [188.036407, 374.0], [296.056488, 15.0], [297.053314, 111.0], [314.067413, 16.0], [315.063995, 118.0], [332.078186, 30.0], [333.074585, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 682.2227 Da; putative annotation: N/A; putative formula: C33H39N4O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B6:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349785", "EXTRACTSCAN": "28246", "SCANS": "28246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-9800000040-aa66ffb4dfc80edbcb89"}, "peaks": [[59.014099, 139.0], [61.336498, 80.0], [71.014297, 285.0], [72.993401, 133.0], [73.029999, 148.0], [75.009102, 116.0], [78.959396, 82.0], [79.782303, 66.0], [83.014297, 137.0], [85.029999, 194.0], [86.238098, 70.0], [87.0093, 276.0], [89.025101, 141.0], [95.014503, 60.0], [97.029701, 95.0], [99.010002, 80.0], [99.045898, 94.0], [100.040901, 224.0], [101.025101, 228.0], [112.040802, 165.0], [113.024902, 398.0], [125.001404, 78.0], [125.025902, 72.0], [126.057198, 148.0], [127.040703, 133.0], [128.0354, 75.0], [129.020706, 73.0], [142.051697, 139.0], [143.0354, 121.0], [160.422897, 63.0], [161.046295, 124.0], [177.041199, 98.0], [262.092804, 99.0], [287.019592, 61.0], [312.507904, 63.0], [383.120209, 76.0], [565.839905, 65.0], [843.268188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 107.3813 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:24090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349786", "EXTRACTSCAN": "28247", "SCANS": "28247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0097600000-cf55ab821a117bf6ed32"}, "peaks": [[59.015202, 25.0], [61.990898, 33.0], [94.922401, 36.0], [108.898201, 29.0], [135.917999, 11.0], [165.979202, 47.0], [255.2379, 96.0], [257.141998, 112.0], [265.148895, 999.0], [266.147888, 128.0], [266.168304, 30.0], [267.139008, 150.0], [289.184601, 63.0], [297.147797, 48.0], [323.101715, 364.0], [325.107605, 17.0], [339.0802, 347.0], [340.075897, 17.0], [341.080414, 119.0], [363.1203, 140.0], [365.100006, 88.0], [365.118896, 18.0], [366.104309, 35.0], [367.109192, 97.0], [380.697296, 54.0], [387.121399, 18.0], [397.046997, 18.0], [399.031586, 74.0], [401.070709, 37.0], [403.054108, 55.0], [405.184387, 37.0], [408.747894, 74.0], [410.250305, 56.0], [413.016907, 56.0], [430.689606, 19.0], [431.256897, 38.0], [452.645386, 59.0], [454.674591, 59.0], [454.998291, 39.0], [456.333588, 39.0], [456.7258, 79.0], [457.365814, 79.0], [460.298096, 20.0], [460.999695, 40.0], [462.210205, 79.0], [463.25351, 20.0], [464.244812, 59.0], [467.121307, 60.0], [468.964203, 60.0], [473.177307, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 261.1523 Da; putative annotation: N/A; putative formula: C19H19N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_55NEG:scan:4646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349787", "EXTRACTSCAN": "28248", "SCANS": "28248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6400900000-2b213762e1a8e2e1703f"}, "peaks": [[71.014, 83.0], [72.993202, 64.0], [73.029404, 22.0], [75.008904, 152.0], [85.029701, 209.0], [87.009003, 68.0], [89.024498, 21.0], [95.013802, 33.0], [99.008698, 22.0], [101.024399, 30.0], [103.003899, 19.0], [113.024696, 247.0], [114.027802, 17.0], [115.003799, 13.0], [115.698997, 10.0], [116.011497, 18.0], [131.035202, 29.0], [133.014603, 15.0], [157.014496, 13.0], [163.024902, 11.0], [175.024994, 32.0], [190.475998, 10.0], [193.036301, 77.0], [278.112915, 26.0], [454.189087, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 594.3794 Da; putative annotation: N/A; putative formula: C35H46N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:8676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349788", "EXTRACTSCAN": "28249", "SCANS": "28249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900001000-68af66827d8e6dcdf49f"}, "peaks": [[54.327301, 18.0], [55.180099, 20.0], [59.012901, 229.0], [59.439999, 19.0], [69.979897, 20.0], [71.012901, 126.0], [71.323997, 16.0], [73.028603, 54.0], [74.350998, 17.0], [78.324203, 19.0], [79.201302, 19.0], [83.012604, 20.0], [85.028603, 45.0], [87.007797, 29.0], [89.023598, 90.0], [99.008003, 24.0], [101.023598, 177.0], [103.0392, 42.0], [104.809303, 21.0], [105.888901, 19.0], [106.938004, 20.0], [110.592102, 21.0], [113.023598, 129.0], [115.075699, 999.0], [116.927803, 87.0], [119.034203, 34.0], [125.023804, 29.0], [143.034195, 51.0], [161.0448, 102.0], [163.060593, 44.0], [167.874695, 20.0], [208.002502, 20.0], [227.322998, 22.0], [228.078094, 20.0], [281.863892, 24.0], [371.406006, 20.0], [465.286987, 45.0], [483.297089, 123.0], [560.183289, 21.0], [611.342529, 75.0], [628.530884, 19.0], [629.355591, 142.0], [665.477173, 19.0], [671.231323, 23.0], [727.428101, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Bis-O-(3,4,5-trihydroxybenzoyl)hexopyranose (delta mass: 152.2396 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_12:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349789", "EXTRACTSCAN": "28250", "SCANS": "28250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015a-1911000000-14a540362e9c76ded975"}, "peaks": [[53.226501, 15.0], [54.031502, 14.0], [58.028301, 28.0], [58.908001, 19.0], [59.621399, 14.0], [72.044403, 17.0], [72.9916, 30.0], [73.380402, 15.0], [82.028297, 44.0], [98.0233, 381.0], [98.029297, 26.0], [100.0392, 24.0], [112.156898, 20.0], [122.890099, 16.0], [125.023201, 199.0], [127.306297, 21.0], [136.0755, 74.0], [151.002701, 44.0], [153.101898, 89.0], [154.086304, 23.0], [155.117996, 147.0], [161.070999, 34.0], [163.0867, 142.0], [168.004898, 26.0], [169.013199, 999.0], [179.081207, 68.0], [181.097305, 831.0], [183.113205, 37.0], [191.034805, 30.0], [193.013794, 38.0], [199.108093, 452.0], [211.024307, 160.0], [217.119202, 224.0], [221.045105, 189.0], [241.034302, 25.0], [265.115601, 21.0], [271.046814, 113.0], [313.055908, 154.0], [399.224609, 217.0], [465.068115, 69.0], [483.080597, 39.0], [599.341309, 163.0], [635.09082, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 201.0999 Da; putative annotation: N/A; putative formula: C9H15NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RM_GW-9591-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run996:scan:5027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349790", "EXTRACTSCAN": "28251", "SCANS": "28251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7319000000-3be3e4d5152cbcddea6b"}, "peaks": [[55.018101, 11.0], [57.033901, 16.0], [57.385899, 13.0], [58.005299, 34.0], [59.013199, 91.0], [65.671799, 14.0], [71.013298, 352.0], [72.992599, 44.0], [73.029198, 19.0], [82.874802, 14.0], [83.013298, 54.0], [83.991096, 13.0], [84.656502, 15.0], [84.810997, 13.0], [85.029198, 57.0], [89.024002, 74.0], [89.613998, 11.0], [94.688301, 12.0], [95.013603, 14.0], [100.076797, 79.0], [100.1586, 15.0], [101.024399, 72.0], [102.698196, 13.0], [111.081596, 57.0], [113.024399, 50.0], [119.035103, 40.0], [124.263802, 14.0], [126.0924, 23.0], [128.071701, 56.0], [128.1073, 16.0], [156.103104, 32.0], [200.092606, 98.0], [218.103699, 33.0], [290.193115, 14.0], [320.246185, 16.0], [362.144287, 77.0], [380.156006, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 217.6616 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.697000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349791", "EXTRACTSCAN": "28252", "SCANS": "28252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3290000000-2dbf30f4fcbdb637f4e0"}, "peaks": [[59.013699, 15.0], [69.284401, 18.0], [79.954803, 21.0], [79.957497, 514.0], [79.960297, 11.0], [80.956703, 12.0], [80.965302, 84.0], [81.953201, 30.0], [88.420403, 11.0], [88.655701, 11.0], [96.959801, 14.0], [99.392799, 10.0], [106.981003, 133.0], [114.844299, 10.0], [124.0075, 33.0], [125.935997, 11.0], [126.8992, 11.0], [135.028305, 12.0], [136.040497, 34.0], [137.0439, 26.0], [192.989899, 158.0], [217.129807, 11.0], [220.549805, 19.0], [276.629303, 470.0], [277.13681, 999.0], [277.162689, 243.0], [277.181305, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 506.3378 Da; putative annotation: N/A; putative formula: C27H55O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.447000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C3_RC3_01_8477:scan:381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349792", "EXTRACTSCAN": "28253", "SCANS": "28253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0921001080-5035a939b43695c640b9"}, "peaks": [[85.030502, 48.0], [89.001999, 24.0], [89.224098, 31.0], [95.013702, 29.0], [101.024399, 113.0], [113.031502, 85.0], [125.019699, 63.0], [129.021805, 50.0], [143.033203, 80.0], [149.044998, 53.0], [159.023407, 73.0], [161.043106, 525.0], [162.047806, 41.0], [179.054993, 215.0], [201.103302, 34.0], [221.069702, 140.0], [243.363602, 33.0], [245.072601, 39.0], [246.064896, 32.0], [261.894989, 36.0], [323.10199, 132.0], [324.1008, 71.0], [358.9823, 35.0], [428.126709, 51.0], [477.331207, 88.0], [639.385071, 153.0], [640.363525, 46.0], [792.52771, 15.0], [799.978882, 32.0], [801.430786, 999.0], [801.560913, 41.0], [802.435608, 117.0], [833.243225, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 304.255 Da; putative annotation: N/A; putative formula: C24H32O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:13020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349793", "EXTRACTSCAN": "28254", "SCANS": "28254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m1r-9842400000-54a4ef17256e4fe65bf5"}, "peaks": [[52.48, 77.0], [53.000401, 82.0], [58.348999, 79.0], [59.0131, 608.0], [62.3582, 79.0], [63.246899, 81.0], [71.0131, 360.0], [73.023697, 106.0], [78.150597, 84.0], [81.187302, 90.0], [85.028801, 275.0], [86.0709, 93.0], [87.008301, 142.0], [89.023903, 300.0], [91.9132, 125.0], [97.821297, 96.0], [101.024002, 329.0], [105.0214, 92.0], [111.867203, 99.0], [113.0243, 693.0], [119.034698, 107.0], [125.024399, 258.0], [146.245697, 100.0], [153.502899, 86.0], [161.045502, 158.0], [162.076706, 104.0], [165.913193, 91.0], [169.014099, 349.0], [177.671204, 94.0], [187.097397, 99.0], [203.944901, 101.0], [208.345596, 106.0], [209.170197, 94.0], [233.155304, 126.0], [275.201599, 211.0], [277.216797, 680.0], [300.999298, 296.0], [319.227509, 219.0], [338.570404, 92.0], [424.540802, 96.0], [466.037415, 110.0], [478.747314, 110.0], [483.310089, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 483.1898 Da; putative annotation: N/A; putative formula: C21H26N9O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_C3:scan:1093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349794", "EXTRACTSCAN": "28255", "SCANS": "28255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-7390000000-5dacbd5781858618bbee"}, "peaks": [[51.101398, 66.0], [53.681499, 85.0], [59.0131, 225.0], [60.1679, 81.0], [71.013298, 350.0], [82.146599, 104.0], [89.024101, 459.0], [125.024399, 211.0], [131.035095, 164.0], [149.044998, 112.0], [175.542801, 115.0], [277.123413, 350.0], [293.089905, 219.0], [295.134308, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of quinine (delta mass: 43.9456 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085025:Xeno_10ng_pH2_2_neg:scan:3251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349795", "EXTRACTSCAN": "28256", "SCANS": "28256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1009000000-e51b1841fce058df4f54"}, "peaks": [[96.920998, 193.0], [122.926804, 13.0], [149.038101, 70.0], [205.079605, 86.0], [305.166687, 16.0], [323.170593, 94.0], [367.074188, 999.0], [367.122589, 270.0], [367.179413, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ozagrel (delta mass: 62.0582 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:1415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349796", "EXTRACTSCAN": "28257", "SCANS": "28257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930000000-82eed71f76927a64a805"}, "peaks": [[88.033997, 20.0], [88.044296, 68.0], [93.037903, 10.0], [109.027702, 11.0], [113.0317, 55.0], [116.074699, 163.0], [126.094902, 117.0], [127.055, 35.0], [128.036102, 59.0], [129.105103, 999.0], [130.079803, 24.0], [130.0896, 131.0], [140.072403, 99.0], [143.116302, 62.0], [144.119293, 63.0], [152.072403, 154.0], [155.120102, 182.0], [157.1008, 39.0], [165.0289, 54.0], [165.099594, 13.0], [165.109604, 40.0], [169.086807, 41.0], [170.0784, 122.0], [173.076996, 55.0], [183.108398, 42.0], [187.113907, 121.0], [188.092102, 86.0], [201.066803, 59.0], [201.121506, 118.0], [215.104095, 92.0], [227.091797, 110.0], [227.141296, 16.0], [245.085205, 33.0], [245.115997, 390.0], [289.125092, 80.0], [289.139404, 53.0], [289.1651, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 80.0473 Da; putative annotation: N/A; putative formula: C3H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_96:scan:1626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349797", "EXTRACTSCAN": "28258", "SCANS": "28258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0003900000-7ac2aa2bbeb6b87d1267"}, "peaks": [[227.208405, 14.0], [231.085098, 21.0], [244.989502, 14.0], [246.976395, 11.0], [249.014694, 11.0], [257.043396, 11.0], [269.268707, 14.0], [271.08429, 20.0], [274.371887, 12.0], [287.196014, 15.0], [289.023987, 22.0], [303.196808, 16.0], [305.078308, 14.0], [307.086914, 15.0], [309.237091, 20.0], [315.06601, 42.0], [317.224701, 14.0], [327.231415, 18.0], [331.334198, 18.0], [333.126587, 66.0], [341.161896, 24.0], [345.265289, 19.0], [349.147003, 26.0], [351.173401, 18.0], [357.256012, 15.0], [359.071411, 175.0], [361.242188, 11.0], [370.97229, 11.0], [375.145996, 34.0], [376.165802, 21.0], [377.150208, 235.0], [383.195801, 11.0], [385.099915, 51.0], [389.238892, 39.0], [391.083191, 25.0], [402.074799, 27.0], [403.18869, 305.0], [405.194702, 27.0], [415.28009, 13.0], [419.105804, 49.0], [420.260193, 164.0], [421.133606, 999.0], [426.553314, 12.0], [429.167511, 44.0], [432.140106, 26.0], [433.251404, 85.0], [434.093903, 15.0], [444.889801, 13.0], [446.090912, 77.0], [447.145203, 490.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (4E)-8-(.beta.-D-Glucopyranosyloxy)-2,7-dimethyldec-4-enedioic acid (delta mass: 54.0106 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-ACR24c:scan:6832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349798", "EXTRACTSCAN": "28259", "SCANS": "28259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-8ad602e9637d57998450"}, "peaks": [[59.012199, 999.0], [71.012199, 116.0], [73.027802, 38.0], [83.012299, 18.0], [85.027802, 29.0], [87.007103, 11.0], [87.043602, 11.0], [89.022797, 46.0], [99.007202, 12.0], [101.022797, 104.0], [101.059097, 13.0], [113.022797, 60.0], [119.033501, 19.0], [161.044205, 33.0], [399.239594, 12.0], [417.25, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 64.1762 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:12078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349799", "EXTRACTSCAN": "28260", "SCANS": "28260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9501000000-eed9e0b3399f7be581d7"}, "peaks": [[55.089401, 106.0], [56.1245, 84.0], [59.013, 631.0], [62.675499, 85.0], [63.167599, 80.0], [66.068497, 93.0], [67.697601, 97.0], [68.538498, 108.0], [71.0131, 855.0], [73.0289, 252.0], [76.042999, 117.0], [79.986504, 93.0], [80.065399, 97.0], [83.013298, 175.0], [85.028999, 533.0], [89.024002, 369.0], [89.880798, 91.0], [90.503799, 133.0], [95.724701, 101.0], [99.0084, 198.0], [101.0242, 999.0], [112.985497, 139.0], [113.020401, 97.0], [113.024498, 441.0], [125.024399, 159.0], [131.569305, 101.0], [161.045395, 167.0], [161.414093, 124.0], [164.659103, 101.0], [165.097794, 105.0], [169.014404, 177.0], [171.020096, 132.0], [232.880905, 101.0], [254.429398, 113.0], [254.441803, 114.0], [326.442902, 117.0], [343.285614, 258.0], [348.212097, 129.0], [383.001099, 120.0], [456.420898, 129.0], [505.338287, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 408.2146 Da; putative annotation: N/A; putative formula: C22H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Pre:scan:11586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349800", "EXTRACTSCAN": "28261", "SCANS": "28261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-9800000000-d0099ab7151f241b9834"}, "peaks": [[50.129799, 55.0], [54.6082, 52.0], [55.387798, 53.0], [55.8974, 53.0], [56.4389, 58.0], [59.013, 999.0], [60.3661, 58.0], [60.7467, 56.0], [65.493202, 62.0], [70.796501, 62.0], [71.013199, 232.0], [73.028801, 125.0], [85.029099, 73.0], [85.065498, 108.0], [85.384804, 66.0], [89.023903, 211.0], [91.914001, 135.0], [101.024002, 367.0], [112.985397, 519.0], [113.024399, 247.0], [119.034798, 78.0], [125.097, 118.0], [131.034805, 87.0], [137.0979, 72.0], [139.040207, 149.0], [161.045807, 108.0], [168.370193, 70.0], [169.014206, 121.0], [187.097794, 83.0], [189.077194, 131.0], [194.195801, 73.0], [213.956406, 72.0], [291.428406, 80.0], [293.1763, 100.0], [349.946503, 70.0], [370.204895, 84.0], [424.274811, 85.0], [473.836304, 79.0], [547.670776, 81.0], [555.572021, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 260.1052 Da; putative annotation: N/A; putative formula: C8H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349801", "EXTRACTSCAN": "28262", "SCANS": "28262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-8930300000-e02f581bf0aa5dfc736c"}, "peaks": [[57.033501, 206.0], [59.012798, 442.0], [69.0336, 161.0], [71.013, 162.0], [72.992104, 450.0], [73.028397, 381.0], [75.007698, 192.0], [83.012604, 156.0], [85.028503, 280.0], [87.008003, 343.0], [95.0494, 134.0], [97.028297, 238.0], [99.007599, 156.0], [99.044098, 284.0], [101.023399, 222.0], [107.049202, 151.0], [109.028801, 174.0], [110.023697, 176.0], [111.007797, 158.0], [111.044197, 134.0], [113.023201, 169.0], [116.927399, 162.0], [123.044098, 273.0], [124.039597, 184.0], [125.0233, 157.0], [135.080505, 128.0], [139.039505, 136.0], [149.060394, 134.0], [151.076401, 140.0], [159.081299, 141.0], [161.059998, 139.0], [163.0755, 161.0], [165.054504, 132.0], [173.096893, 132.0], [175.076294, 135.0], [179.071198, 137.0], [187.075195, 137.0], [189.091705, 134.0], [201.091797, 157.0], [213.092102, 142.0], [217.086395, 181.0], [219.417801, 323.0], [219.445297, 236.0], [255.139297, 138.0], [257.118408, 131.0], [259.100586, 129.0], [377.127411, 150.0], [409.151093, 158.0], [435.128815, 133.0], [453.147095, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU110654 Methylparaben|methyl 4-hydroxybenzoate (delta mass: 27.9937 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:31_OS1_M_SAMPLE_Env_C7_Neg:scan:2274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349802", "EXTRACTSCAN": "28263", "SCANS": "28263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0900000000-23026a20316d2e5efef6"}, "peaks": [[82.004601, 12.0], [91.017403, 29.0], [92.0252, 74.0], [95.012299, 129.0], [107.048798, 10.0], [108.020203, 659.0], [109.039001, 11.0], [119.012497, 26.0], [120.020103, 27.0], [121.028099, 53.0], [123.007202, 15.0], [135.044006, 31.0], [135.080307, 59.0], [136.015305, 259.0], [151.038803, 143.0], [178.813904, 14.0], [179.033905, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.1623 Da; putative annotation: N/A; putative formula: C13H20O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_E4_422:scan:1839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349803", "EXTRACTSCAN": "28264", "SCANS": "28264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-9604000000-97151fb8506f42fdf948"}, "peaks": [[59.012901, 416.0], [65.9244, 100.0], [69.759903, 120.0], [69.763901, 93.0], [71.013199, 352.0], [73.028801, 159.0], [78.6875, 123.0], [85.0289, 127.0], [89.024002, 368.0], [101.024101, 717.0], [113.0243, 172.0], [159.630493, 119.0], [161.046494, 148.0], [199.170807, 188.0], [234.393799, 107.0], [319.212799, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380406-01!3-[(2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrobenzo[a]anthracen-5-yl)sulfanyl]-2-acetamidopropanoic acid (delta mass: 533.0952 Da; putative annotation: N/A; putative formula: C32H25NO-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1065.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A6_RA6_01_2968:scan:214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349804", "EXTRACTSCAN": "28265", "SCANS": "28265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0169700000-e7b462408ee06880eb00"}, "peaks": [[118.959198, 13.0], [154.295105, 12.0], [162.024399, 256.0], [223.038406, 17.0], [225.059006, 24.0], [227.0383, 14.0], [243.011902, 15.0], [253.050598, 32.0], [255.031799, 21.0], [256.021912, 28.0], [257.0513, 14.0], [264.043701, 15.0], [267.025909, 36.0], [268.039001, 21.0], [269.044708, 83.0], [279.069702, 34.0], [280.071411, 13.0], [281.047485, 23.0], [282.049408, 12.0], [284.011993, 52.0], [285.024994, 114.0], [292.042786, 17.0], [295.059387, 15.0], [297.0401, 318.0], [298.040314, 19.0], [299.059814, 12.0], [307.057098, 134.0], [308.03949, 92.0], [309.038788, 26.0], [311.046906, 12.0], [313.018707, 15.0], [323.052094, 34.0], [323.996887, 18.0], [324.064392, 21.0], [325.071411, 365.0], [327.037598, 49.0], [335.05191, 26.0], [341.062805, 39.0], [351.059601, 64.0], [352.061188, 17.0], [353.066101, 55.0], [355.056885, 12.0], [369.064392, 324.0], [370.070007, 52.0], [385.038086, 33.0], [403.048889, 999.0], [404.053986, 103.0], [405.049805, 11.0], [531.093689, 15.0], [532.091919, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 162.0446 Da; putative annotation: N/A; putative formula: C6H11O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-2-444-4b-S_IR02_rerun_213:scan:2816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349805", "EXTRACTSCAN": "28266", "SCANS": "28266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-9262000000-5000487f4cea41b83729"}, "peaks": [[54.5312, 82.0], [55.881699, 84.0], [59.012402, 999.0], [64.515602, 88.0], [69.942902, 104.0], [71.012398, 171.0], [73.028397, 103.0], [85.028198, 116.0], [93.833, 101.0], [101.023003, 169.0], [161.044601, 138.0], [168.726303, 112.0], [189.225693, 101.0], [209.0811, 134.0], [249.134995, 450.0], [270.733612, 106.0], [291.145294, 607.0], [371.205994, 594.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 183.9425 Da; putative annotation: N/A; putative formula: CN2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.967000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:6087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349806", "EXTRACTSCAN": "28267", "SCANS": "28267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07do-5930000000-ea3a4b69f0a7a8348352"}, "peaks": [[57.032902, 51.0], [59.012299, 602.0], [67.353996, 48.0], [71.012398, 199.0], [73.798103, 46.0], [75.007301, 198.0], [78.957802, 89.0], [85.027901, 556.0], [87.006897, 80.0], [89.022903, 85.0], [95.012398, 172.0], [99.007004, 189.0], [103.0019, 80.0], [113.013802, 53.0], [113.022697, 999.0], [117.017303, 114.0], [127.000198, 85.0], [127.964401, 49.0], [128.033493, 96.0], [130.0858, 61.0], [144.134705, 54.0], [153.017502, 95.0], [161.806198, 50.0], [168.041, 327.0], [175.022903, 88.0], [176.927902, 287.0], [183.065201, 187.0], [194.936996, 890.0], [194.954803, 254.0], [201.023895, 103.0], [217.001495, 455.0], [217.719803, 53.0], [223.281204, 56.0], [258.931885, 136.0], [276.888611, 96.0], [276.940094, 637.0], [277.068512, 61.0], [358.892395, 77.0], [358.967987, 106.0], [359.091614, 98.0], [359.13681, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nalidixic acid (delta mass: 46.0318 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240901_NEG_B1:scan:4074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349807", "EXTRACTSCAN": "28268", "SCANS": "28268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0920000000-893d0bb9fc1d6cc9f1a5"}, "peaks": [[59.0144, 24.0], [92.928299, 56.0], [121.030098, 28.0], [126.905998, 28.0], [144.058701, 46.0], [159.082108, 999.0], [172.053101, 205.0], [187.076797, 271.0], [205.089203, 44.0], [231.068298, 67.0], [233.119507, 134.0], [249.078201, 45.0], [277.109894, 69.0], [277.146515, 117.0], [277.181702, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 562.3359 Da; putative annotation: N/A; putative formula: C39H47OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep3:scan:2808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349808", "EXTRACTSCAN": "28269", "SCANS": "28269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mk-9574600300-10053115113bacb3d3b1"}, "peaks": [[59.011101, 51.0], [59.013802, 471.0], [59.827301, 36.0], [71.014, 258.0], [80.965202, 92.0], [87.008698, 86.0], [89.024399, 545.0], [92.204399, 43.0], [97.029404, 64.0], [101.0243, 328.0], [103.446701, 39.0], [113.024498, 128.0], [119.034897, 131.0], [125.0242, 143.0], [143.034805, 100.0], [161.045807, 66.0], [171.102402, 44.0], [179.056107, 56.0], [187.369705, 43.0], [209.079498, 307.0], [217.107407, 61.0], [225.007797, 57.0], [235.081894, 143.0], [237.230392, 49.0], [269.212006, 49.0], [279.232391, 151.0], [287.076599, 52.0], [297.24411, 477.0], [305.087799, 67.0], [397.134796, 715.0], [415.145905, 999.0], [445.16861, 66.0], [457.155487, 121.0], [644.303711, 43.0], [673.373596, 56.0], [705.40387, 230.0], [741.366394, 481.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PHENYLETHANOLAMINE (delta mass: 58.953 Da; putative annotation: N/A; putative formula: H-2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_6_MSMS_70_200_HIL_NEG:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349809", "EXTRACTSCAN": "28270", "SCANS": "28270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7900000000-18d512a54748d5bd34ff"}, "peaks": [[58.045502, 59.0], [59.966599, 74.0], [64.784103, 63.0], [66.558098, 59.0], [67.677299, 67.0], [73.723503, 76.0], [75.336197, 63.0], [75.962097, 89.0], [76.9702, 94.0], [99.925797, 498.0], [108.021698, 154.0], [136.016602, 999.0], [137.019699, 92.0], [177.903595, 118.0], [193.869507, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00380086-01_C23H30O6_2,4,6-Octatrienoic acid, (5aS,9aS,9bS)-1,3,5,5a,6,7,8,9,9a,9b-decahydro-3,9b-dihydroxy-6,6,9a-trimethyl-1-oxonaphtho[1,2-c]furan-5-yl ester, (2E,4E,6E)- (delta mass: 67.9911 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G2_GG2_01_8238:scan:574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349810", "EXTRACTSCAN": "28271", "SCANS": "28271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0190100000-4595aa4915b3269d3482"}, "peaks": [[99.4002, 74.0], [132.658493, 83.0], [137.060501, 162.0], [191.141602, 81.0], [201.129898, 228.0], [205.047501, 130.0], [219.136703, 401.0], [235.127396, 96.0], [263.127014, 999.0], [401.192993, 180.0], [409.006805, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piperolactam B (delta mass: 31.0281 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:1081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349811", "EXTRACTSCAN": "28272", "SCANS": "28272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kc2-1291000000-307731b3b2031a94379a"}, "peaks": [[53.268799, 123.0], [66.604202, 141.0], [71.464699, 135.0], [71.542999, 153.0], [77.071899, 235.0], [90.119499, 182.0], [92.528198, 118.0], [96.163597, 123.0], [97.339897, 129.0], [98.210098, 129.0], [102.280701, 206.0], [108.8479, 194.0], [116.5214, 200.0], [118.925903, 176.0], [132.668701, 206.0], [145.649796, 206.0], [155.993393, 176.0], [169.968704, 223.0], [185.773407, 147.0], [189.165695, 200.0], [206.914001, 247.0], [207.142899, 188.0], [213.028595, 182.0], [218.801697, 194.0], [223.178696, 135.0], [232.596497, 182.0], [233.157806, 182.0], [236.046005, 235.0], [238.229904, 176.0], [239.038803, 212.0], [239.125595, 159.0], [249.920395, 182.0], [250.081497, 441.0], [251.026901, 235.0], [253.047302, 429.0], [254.059006, 170.0], [266.032013, 235.0], [267.053802, 323.0], [280.04599, 194.0], [281.039795, 511.0], [281.104706, 200.0], [282.058502, 200.0], [286.779907, 159.0], [294.083191, 159.0], [295.058014, 999.0], [295.225311, 235.0], [309.085205, 253.0], [310.077606, 341.0], [311.076599, 141.0], [325.095612, 382.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU087453 3-Ethoxy-4-hydroxybenzaldehyde|Ethyl vanillin (delta mass: 362.1208 Da; putative annotation: N/A; putative formula: C28H14N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349812", "EXTRACTSCAN": "28273", "SCANS": "28273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-8920710000-e2f64d25486291ed1c09"}, "peaks": [[50.2341, 45.0], [51.687199, 64.0], [59.012402, 237.0], [65.747002, 36.0], [70.591202, 104.0], [71.012604, 240.0], [78.693604, 46.0], [85.028, 46.0], [89.022797, 50.0], [89.684196, 38.0], [93.033203, 923.0], [95.012802, 62.0], [101.022598, 44.0], [108.020103, 51.0], [121.064301, 93.0], [136.015198, 136.0], [137.022903, 896.0], [137.032898, 71.0], [151.038803, 117.0], [151.075394, 61.0], [165.054504, 67.0], [177.054398, 77.0], [177.251694, 44.0], [177.810196, 40.0], [179.033493, 315.0], [203.609406, 45.0], [209.044998, 104.0], [239.054901, 290.0], [239.819504, 39.0], [253.847198, 47.0], [299.076691, 60.0], [342.965607, 42.0], [377.143494, 92.0], [407.169495, 61.0], [433.151215, 80.0], [465.11911, 52.0], [465.178497, 999.0], [477.139709, 160.0], [497.165894, 217.0], [509.166199, 277.0], [527.173401, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 209.0223 Da; putative annotation: N/A; putative formula: C11H3N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349813", "EXTRACTSCAN": "28274", "SCANS": "28274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-6903000000-dcf52c16d6031d1ffb16"}, "peaks": [[57.0331, 56.0], [59.012402, 242.0], [59.014999, 54.0], [71.012299, 151.0], [72.991699, 64.0], [73.9506, 53.0], [75.007301, 114.0], [82.315903, 56.0], [84.311401, 63.0], [85.027901, 426.0], [87.007202, 98.0], [95.012497, 103.0], [99.007301, 130.0], [108.434196, 81.0], [113.023003, 472.0], [135.030304, 123.0], [139.815308, 60.0], [149.047302, 226.0], [150.043594, 87.0], [150.054901, 999.0], [163.063599, 69.0], [170.919205, 61.0], [175.024094, 100.0], [326.089813, 82.0], [348.069794, 819.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 430.1832 Da; putative annotation: N/A; putative formula: C33H22N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349814", "EXTRACTSCAN": "28275", "SCANS": "28275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9822000000-3a597ff3635696207794"}, "peaks": [[55.017399, 31.0], [59.009399, 32.0], [59.012501, 909.0], [61.986801, 36.0], [71.008499, 28.0], [71.012398, 667.0], [72.991699, 86.0], [73.028099, 207.0], [83.012398, 97.0], [85.028, 265.0], [87.007401, 94.0], [89.023003, 999.0], [91.800499, 48.0], [95.012398, 109.0], [97.028099, 82.0], [99.007301, 96.0], [101.023003, 847.0], [109.028099, 36.0], [113.023003, 814.0], [119.0336, 388.0], [125.023201, 82.0], [131.0336, 51.0], [133.028397, 33.0], [135.0439, 221.0], [143.033707, 86.0], [149.044495, 29.0], [151.002808, 53.0], [151.039001, 66.0], [161.023407, 368.0], [161.044006, 191.0], [163.111801, 27.0], [179.034393, 110.0], [179.054901, 167.0], [197.044998, 26.0], [203.055099, 33.0], [207.101898, 74.0], [212.051102, 48.0], [221.065994, 305.0], [225.113297, 42.0], [243.029099, 25.0], [255.029205, 82.0], [263.076996, 27.0], [271.024506, 160.0], [285.040405, 81.0], [300.027008, 602.0], [301.034393, 245.0], [369.154785, 88.0], [447.151703, 35.0], [531.207886, 176.0], [609.146484, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 40.0325 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349815", "EXTRACTSCAN": "28276", "SCANS": "28276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-7960000000-e0ed9f364339fe5cf438"}, "peaks": [[52.724602, 39.0], [57.034801, 63.0], [59.014099, 650.0], [68.9963, 51.0], [71.014198, 605.0], [73.0298, 243.0], [82.030098, 225.0], [83.014198, 102.0], [83.033401, 75.0], [85.0299, 267.0], [85.151497, 40.0], [89.024902, 143.0], [98.9571, 46.0], [99.009598, 58.0], [100.041, 129.0], [101.025101, 560.0], [111.158897, 42.0], [112.986099, 288.0], [113.025002, 229.0], [119.398102, 41.0], [123.825401, 49.0], [123.837097, 58.0], [126.0205, 155.0], [127.0243, 97.0], [134.722595, 48.0], [142.947998, 67.0], [144.031006, 46.0], [159.029999, 55.0], [160.920303, 59.0], [161.046707, 163.0], [176.916794, 98.0], [178.895996, 48.0], [178.983994, 47.0], [194.890701, 486.0], [194.925797, 387.0], [196.9944, 61.0], [204.912292, 78.0], [205.070694, 72.0], [206.890396, 333.0], [206.979202, 119.0], [222.885498, 999.0], [222.921997, 330.0], [250.848206, 44.0], [250.880096, 70.0], [251.024094, 70.0], [251.075699, 85.0], [251.115601, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 178.0474 Da; putative annotation: GULONIC ACID; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349816", "EXTRACTSCAN": "28277", "SCANS": "28277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9500000000-41f3d8579403ffabd504"}, "peaks": [[50.958698, 25.0], [53.9809, 27.0], [59.012501, 434.0], [68.8106, 32.0], [71.009003, 37.0], [71.012398, 454.0], [73.027901, 35.0], [75.050903, 34.0], [78.957397, 38.0], [85.028099, 156.0], [87.007401, 42.0], [89.017601, 57.0], [89.023003, 999.0], [92.114098, 29.0], [95.012299, 37.0], [96.007301, 35.0], [99.007401, 70.0], [100.532097, 28.0], [101.023003, 269.0], [102.091301, 29.0], [113.023003, 535.0], [119.033203, 89.0], [119.515099, 28.0], [121.554901, 27.0], [121.747704, 29.0], [123.846397, 28.0], [128.033905, 37.0], [131.0336, 125.0], [147.107697, 29.0], [147.276596, 29.0], [149.044693, 188.0], [161.044098, 87.0], [164.320602, 29.0], [179.055099, 41.0], [191.055496, 50.0], [223.589996, 33.0], [229.716599, 33.0], [229.739197, 33.0], [247.648804, 28.0], [270.872986, 30.0], [311.09671, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 164.0694 Da; putative annotation: Sorbitol - 30.0 eV; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087809:Interlab-LC-MS_Lab2_A15M_Neg_MS2_Rep3:scan:262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349817", "EXTRACTSCAN": "28278", "SCANS": "28278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9424000000-42c59086294fa8ef8b2d"}, "peaks": [[50.895199, 50.0], [53.308899, 64.0], [54.510899, 56.0], [57.033199, 59.0], [58.262501, 60.0], [59.0126, 216.0], [62.873901, 58.0], [68.1213, 56.0], [71.012604, 245.0], [72.991898, 73.0], [73.028297, 66.0], [75.007698, 220.0], [78.958199, 106.0], [85.028801, 396.0], [87.008102, 204.0], [89.023804, 162.0], [91.002998, 297.0], [95.013603, 89.0], [96.959999, 117.0], [101.024101, 139.0], [113.024803, 551.0], [125.010399, 79.0], [129.019394, 127.0], [131.035095, 92.0], [163.061096, 98.0], [170.912094, 78.0], [175.025406, 75.0], [177.959702, 69.0], [187.771698, 66.0], [210.156403, 72.0], [261.062195, 126.0], [277.7052, 83.0], [279.071198, 90.0], [290.049805, 75.0], [293.089111, 118.0], [293.125092, 93.0], [302.912506, 79.0], [326.301208, 73.0], [339.093414, 999.0], [339.129303, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 440.1677 Da; putative annotation: 4-(Prop-2-en-1-yl)phenyl 6-O-hexopyranosylhexopyranoside; putative formula: C21H28O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098423_n:scan:975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349818", "EXTRACTSCAN": "28279", "SCANS": "28279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200100000-c49c2b3d3976ae562038"}, "peaks": [[57.0331, 69.0], [59.009998, 71.0], [59.012402, 999.0], [61.603699, 59.0], [62.586899, 66.0], [71.012299, 182.0], [72.511803, 77.0], [73.297501, 68.0], [85.532303, 78.0], [89.022903, 160.0], [91.571098, 74.0], [98.0, 73.0], [101.023102, 118.0], [127.048302, 73.0], [157.085999, 227.0], [187.898804, 92.0], [226.026993, 83.0], [276.241089, 107.0], [320.122894, 96.0], [427.489807, 85.0], [469.140503, 103.0], [497.16629, 95.0], [529.166687, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 144.21 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_QC-NIST_L_097_NEG_11Oct16_Lola-WCSH8005:scan:1296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349819", "EXTRACTSCAN": "28280", "SCANS": "28280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0390000000-f8f3b58a5238f45b44b9"}, "peaks": [[59.283298, 51.0], [73.185097, 34.0], [111.219597, 95.0], [127.057404, 50.0], [135.022903, 57.0], [137.163101, 18.0], [155.111496, 109.0], [178.022202, 78.0], [179.024597, 30.0], [191.181793, 383.0], [195.296005, 76.0], [197.1465, 54.0], [209.251694, 45.0], [217.334503, 20.0], [219.1642, 138.0], [221.117294, 79.0], [233.179306, 88.0], [235.215698, 999.0], [242.883194, 46.0], [243.743393, 145.0], [245.214996, 65.0], [250.850494, 110.0], [252.293701, 28.0], [261.249695, 178.0], [262.314209, 137.0], [278.306396, 52.0], [279.505615, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:205060 (delta mass: 3.0049 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No2_EtOAc_68_1_743_sub:scan:3153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349820", "EXTRACTSCAN": "28281", "SCANS": "28281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0190000000-cf3811462f427f890317"}, "peaks": [[64.175797, 13.0], [71.016602, 15.0], [97.067001, 17.0], [120.056602, 24.0], [127.078598, 17.0], [129.854706, 15.0], [147.051895, 16.0], [148.053406, 177.0], [148.101196, 16.0], [149.060303, 29.0], [150.571503, 16.0], [151.111603, 17.0], [163.145203, 15.0], [164.0867, 53.0], [170.693298, 17.0], [176.084793, 28.0], [176.296707, 21.0], [177.096207, 139.0], [177.134903, 29.0], [178.095901, 45.0], [190.102295, 36.0], [192.115402, 23.0], [192.135803, 23.0], [193.163696, 13.0], [193.179092, 18.0], [204.1194, 27.0], [205.126694, 339.0], [206.131104, 51.0], [207.142395, 27.0], [218.811203, 18.0], [219.199707, 13.0], [220.105194, 13.0], [220.151703, 580.0], [220.189407, 108.0], [220.249298, 31.0], [220.308594, 31.0], [221.157593, 999.0], [221.237, 47.0], [221.260605, 62.0], [222.159805, 117.0], [222.225906, 17.0], [223.079498, 18.0], [223.1633, 13.0], [236.109802, 767.0], [236.1931, 33.0], [236.311707, 14.0], [237.111603, 167.0], [237.199707, 14.0], [249.188797, 22.0], [293.176788, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 44.0511 Da; putative annotation: N/A; putative formula: H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201908_SW_4567_neg:scan:5497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349821", "EXTRACTSCAN": "28282", "SCANS": "28282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0960000000-31ec5b2766ff61d873e4"}, "peaks": [[59.0135, 18.0], [71.986801, 15.0], [79.822403, 17.0], [79.9571, 27.0], [81.766098, 19.0], [84.174797, 17.0], [93.691101, 19.0], [97.5159, 18.0], [112.511703, 19.0], [119.050003, 17.0], [133.011795, 18.0], [133.065994, 30.0], [138.537201, 15.0], [147.081497, 34.0], [157.102203, 33.0], [160.956406, 22.0], [173.097107, 107.0], [175.0224, 39.0], [175.040207, 23.0], [175.058807, 142.0], [175.067001, 28.0], [175.076294, 488.0], [175.112701, 999.0], [184.422806, 17.0], [201.091599, 23.0], [209.023804, 42.0], [219.0298, 39.0], [219.048294, 68.0], [219.066605, 329.0], [219.085007, 147.0], [219.1026, 444.0], [219.138901, 265.0], [219.1754, 54.0], [219.505798, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 15.8839 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.945000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_D10_34:scan:4905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349822", "EXTRACTSCAN": "28283", "SCANS": "28283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg2-9400000000-9aa6465d444d2e5c0402"}, "peaks": [[55.018101, 62.0], [57.033798, 27.0], [58.005199, 31.0], [59.013, 999.0], [61.815102, 24.0], [62.389599, 24.0], [64.170403, 24.0], [69.033997, 25.0], [71.0093, 43.0], [71.0131, 952.0], [73.028801, 385.0], [73.124199, 27.0], [75.735497, 26.0], [78.964996, 82.0], [83.013199, 62.0], [85.028999, 145.0], [87.008598, 27.0], [89.018501, 44.0], [89.023903, 697.0], [91.039398, 41.0], [96.155998, 30.0], [96.957901, 921.0], [96.975304, 41.0], [97.0289, 91.0], [98.971497, 489.0], [100.966904, 27.0], [101.024002, 764.0], [102.975304, 72.0], [113.024101, 102.0], [115.039597, 65.0], [119.034698, 172.0], [122.969002, 111.0], [131.034302, 48.0], [144.871307, 87.0], [146.868301, 131.0], [149.045502, 39.0], [160.934204, 675.0], [160.946396, 61.0], [161.044296, 32.0], [163.060593, 117.0], [173.681396, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 72.0201 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_14:scan:1549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349823", "EXTRACTSCAN": "28284", "SCANS": "28284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1490000000-2a89a7a28a757b1fcd10"}, "peaks": [[55.0173, 86.0], [65.264099, 49.0], [78.660301, 51.0], [79.447502, 47.0], [109.063797, 256.0], [135.044205, 69.0], [139.037994, 121.0], [139.075897, 55.0], [147.079895, 92.0], [165.053802, 101.0], [165.091293, 103.0], [181.048203, 71.0], [191.070099, 108.0], [191.105194, 76.0], [209.080597, 715.0], [209.114807, 68.0], [212.2444, 55.0], [253.071793, 999.0], [253.108398, 186.0], [253.135193, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E,6E,11E,13E)-18-(2,6-dioxopiperidin-4-yl)-9-hydroxy-8-methoxy-10,12,14-trimethyl-15-oxooctadeca-2,6,11,13-tetraenoic acid (delta mass: 18.0064 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "506.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E6_GE6_01_3045:scan:297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349824", "EXTRACTSCAN": "28285", "SCANS": "28285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0190010000-a54a5ec52eb567f27c5a"}, "peaks": [[174.025604, 52.0], [174.135605, 17.0], [177.082993, 41.0], [197.081802, 138.0], [210.108505, 39.0], [250.147705, 98.0], [255.115799, 75.0], [290.173615, 999.0], [291.664307, 12.0], [295.15799, 12.0], [308.184814, 19.0], [462.278015, 23.0], [488.263397, 65.0], [506.273712, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ascladiol Z (delta mass: 32.027 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:15_Schmitt_Kopplin_A45M_Neg_MS2_2_28_07_2021:scan:765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349825", "EXTRACTSCAN": "28286", "SCANS": "28286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9600000000-9938445d133f79ef2a06"}, "peaks": [[53.039902, 52.0], [53.041401, 34.0], [55.018501, 189.0], [55.020699, 121.0], [55.923599, 34.0], [57.034, 34.0], [65.039299, 52.0], [67.055199, 86.0], [67.0569, 69.0], [73.030098, 34.0], [79.954697, 34.0], [79.955597, 34.0], [79.957397, 34.0], [79.958397, 34.0], [79.961098, 34.0], [81.035004, 362.0], [81.037804, 86.0], [81.039597, 69.0], [81.044197, 34.0], [83.043297, 17.0], [83.047096, 155.0], [83.050797, 827.0], [83.054497, 138.0], [83.057297, 69.0], [83.060097, 52.0], [83.062897, 34.0], [83.066597, 52.0], [83.544403, 17.0], [83.776802, 17.0], [85.449402, 17.0], [87.006203, 17.0], [93.030197, 17.0], [93.033096, 69.0], [93.035103, 121.0], [93.040001, 34.0], [97.066902, 34.0], [107.047798, 52.0], [107.049896, 52.0], [109.029099, 241.0], [111.034897, 34.0], [111.037102, 34.0], [111.0457, 999.0], [111.0532, 138.0], [111.057503, 103.0], [111.0597, 34.0], [137.012405, 34.0], [137.023102, 172.0], [137.026703, 121.0], [137.029099, 69.0], [187.009399, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100709 DL-Glyceraldehyde 3-phosphate|Glyceraldehyde-3P (delta mass: 57.9754 Da; putative annotation: N/A; putative formula: H-1N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.966000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D2:scan:116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349826", "EXTRACTSCAN": "28287", "SCANS": "28287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9400000000-6683d7490c3e2851637b"}, "peaks": [[50.012001, 13.0], [58.800598, 12.0], [59.013599, 31.0], [70.855202, 29.0], [71.013802, 64.0], [78.959099, 409.0], [79.297997, 13.0], [89.0243, 18.0], [92.928001, 271.0], [94.925003, 171.0], [96.669601, 16.0], [96.969597, 999.0], [101.0243, 27.0], [102.988701, 113.0], [130.983597, 358.0], [136.917603, 28.0], [138.609497, 14.0], [154.928207, 91.0], [158.978394, 272.0], [167.356705, 13.0], [168.990799, 75.0], [169.030594, 24.0], [181.072205, 102.0], [209.117905, 17.0], [227.127701, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 234.162 Da; putative annotation: N/A; putative formula: C15H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349827", "EXTRACTSCAN": "28288", "SCANS": "28288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9216000000-359a1e859b081e675d8d"}, "peaks": [[57.0336, 202.0], [59.012798, 999.0], [68.994698, 85.0], [71.012901, 119.0], [71.049202, 108.0], [72.992104, 194.0], [73.028297, 149.0], [75.007599, 94.0], [83.049202, 138.0], [85.028297, 138.0], [85.064796, 78.0], [87.007896, 108.0], [87.044098, 110.0], [95.048698, 96.0], [96.959099, 161.0], [97.064697, 101.0], [99.007797, 172.0], [99.044098, 119.0], [109.028, 79.0], [112.984703, 81.0], [115.039101, 87.0], [119.049103, 106.0], [123.044098, 88.0], [125.0597, 76.0], [149.096207, 74.0], [151.074799, 85.0], [151.112305, 84.0], [163.038803, 85.0], [217.682098, 330.0], [251.168396, 70.0], [267.138397, 66.0], [275.13031, 73.0], [291.195496, 131.0], [301.181488, 73.0], [303.289612, 76.0], [307.190399, 68.0], [311.092285, 96.0], [311.164001, 68.0], [319.192596, 73.0], [329.232788, 69.0], [335.185089, 103.0], [337.201996, 79.0], [339.217804, 158.0], [351.217285, 541.0], [352.220215, 126.0], [353.193115, 114.0], [353.238586, 85.0], [355.15451, 111.0], [397.180389, 318.0], [397.233887, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 59.9434 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.968000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:4293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349828", "EXTRACTSCAN": "28289", "SCANS": "28289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-2900000000-aec8b3652b0a04abfcf6"}, "peaks": [[55.018299, 17.0], [63.023499, 22.0], [64.018799, 51.0], [65.002899, 16.0], [65.014, 10.0], [65.0392, 149.0], [65.9981, 68.0], [66.0345, 17.0], [67.018501, 78.0], [68.997803, 51.0], [75.023697, 32.0], [80.026497, 12.0], [81.034401, 29.0], [88.019096, 16.0], [93.0345, 84.0], [95.013702, 11.0], [108.021599, 49.0], [109.029404, 923.0], [109.050697, 11.0], [110.024597, 28.0], [121.029404, 27.0], [122.024696, 194.0], [123.032501, 30.0], [134.024704, 19.0], [136.016296, 14.0], [137.024307, 104.0], [138.019501, 98.0], [139.027405, 44.0], [140.035202, 999.0], [150.019501, 132.0], [166.014404, 33.0], [180.017593, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 422.1585 Da; putative annotation: N/A; putative formula: C22H30O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin:scan:1581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349829", "EXTRACTSCAN": "28290", "SCANS": "28290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0911000000-0cd3ff48aa7fa51b3c6d"}, "peaks": [[57.751701, 39.0], [66.388496, 40.0], [74.081299, 34.0], [113.641197, 36.0], [146.037003, 198.0], [149.023697, 98.0], [150.031296, 384.0], [151.038696, 60.0], [161.060196, 81.0], [164.047302, 160.0], [165.054901, 999.0], [179.070694, 377.0], [195.065598, 342.0], [218.831299, 75.0], [218.856705, 233.0], [244.529694, 38.0], [271.651001, 44.0], [312.100098, 48.0], [313.107086, 82.0], [327.122894, 102.0], [343.119202, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Migrastatin (delta mass: 586.3484 Da; putative annotation: N/A; putative formula: C38H50O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1074.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E3_GE3_01_3221:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349830", "EXTRACTSCAN": "28291", "SCANS": "28291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0960020000-d73c341558c223ca6567"}, "peaks": [[97.065002, 97.0], [106.040398, 22.0], [110.025398, 42.0], [123.047501, 28.0], [124.038803, 61.0], [124.060898, 23.0], [125.098099, 64.0], [136.044006, 20.0], [137.059204, 36.0], [149.112198, 38.0], [151.075394, 559.0], [152.080994, 29.0], [154.084793, 45.0], [159.077698, 36.0], [177.090302, 50.0], [179.105194, 23.0], [179.142395, 25.0], [180.066803, 248.0], [180.370804, 24.0], [181.074005, 31.0], [182.082703, 80.0], [183.090393, 30.0], [191.107895, 955.0], [192.110703, 99.0], [192.148605, 21.0], [197.077896, 32.0], [201.082901, 29.0], [210.116501, 80.0], [213.124496, 23.0], [222.1194, 45.0], [231.136703, 122.0], [246.166306, 29.0], [247.634094, 29.0], [250.145096, 195.0], [251.160599, 26.0], [260.133698, 52.0], [261.148804, 26.0], [272.168304, 22.0], [278.137695, 101.0], [290.176788, 999.0], [291.180511, 171.0], [293.002686, 21.0], [308.178986, 28.0], [390.218506, 22.0], [456.25589, 20.0], [488.264404, 76.0], [489.280304, 20.0], [502.284485, 47.0], [520.293518, 525.0], [521.296814, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Acetyl-.beta.-D-fructofuranosyl 6-O-((2E)-3-phenylprop-2-enoyl)-.alpha.-D-glucopyranoside (delta mass: 560.1944 Da; putative annotation: N/A; putative formula: C27H44O2S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1073.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E2_RE2_01_8488:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349831", "EXTRACTSCAN": "28292", "SCANS": "28292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900100000-52a8913f5dd981090e4a"}, "peaks": [[89.028198, 14.0], [113.025002, 20.0], [121.029198, 15.0], [147.006302, 17.0], [147.045105, 999.0], [147.084106, 12.0], [147.177597, 10.0], [148.047806, 99.0], [161.060104, 60.0], [169.067703, 10.0], [171.989395, 13.0], [177.009399, 11.0], [231.065796, 15.0], [264.980804, 10.0], [305.081207, 21.0], [311.071503, 11.0], [315.058105, 18.0], [323.095703, 24.0], [453.139313, 235.0], [454.12381, 43.0], [513.164917, 100.0], [521.196899, 15.0], [557.133423, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 70.996 Da; putative annotation: N/A; putative formula: CHN3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.997000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-2-E006_IR002__266:scan:3852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349832", "EXTRACTSCAN": "28293", "SCANS": "28293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3980000000-84484f4b668f53356701"}, "peaks": [[51.996799, 39.0], [59.012199, 50.0], [65.996902, 76.0], [71.317398, 33.0], [81.989601, 37.0], [89.907898, 40.0], [90.9897, 90.0], [97.752403, 36.0], [106.984596, 60.0], [111.710999, 42.0], [133.998199, 219.0], [157.995697, 178.0], [161.009201, 90.0], [182.991699, 98.0], [185.007294, 381.0], [228.997498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-omega-Acetylhistamine (delta mass: 43.9471 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_03_T10_NEG:scan:4056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349833", "EXTRACTSCAN": "28294", "SCANS": "28294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-e98704d1925510af48e4"}, "peaks": [[58.0289, 59.0], [58.029301, 75.0], [58.029701, 56.0], [79.955299, 52.0], [79.956001, 124.0], [79.956596, 203.0], [79.957298, 230.0], [79.958, 160.0], [79.958702, 85.0], [80.037498, 68.0], [80.038101, 71.0], [81.044403, 105.0], [81.045097, 174.0], [81.045799, 202.0], [81.046501, 144.0], [81.047203, 78.0], [93.044998, 84.0], [93.045898, 97.0], [93.0467, 68.0], [110.0681, 60.0], [110.069199, 207.0], [110.070297, 516.0], [110.071404, 852.0], [110.072502, 999.0], [110.073601, 714.0], [110.074699, 390.0], [110.075798, 117.0], [124.004501, 134.0], [124.005798, 235.0], [124.007202, 312.0], [124.008499, 248.0], [124.009804, 146.0], [134.072098, 61.0], [154.058197, 142.0], [154.059998, 259.0], [154.061798, 364.0], [154.063599, 311.0], [154.065399, 188.0], [154.067307, 73.0], [196.024094, 81.0], [196.026703, 133.0], [196.029297, 153.0], [196.031906, 108.0], [196.0345, 58.0], [196.065506, 51.0], [196.0681, 122.0], [196.070694, 200.0], [196.073303, 230.0], [196.075897, 162.0], [196.078506, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 134.0655 Da; putative annotation: N/A; putative formula: C9H11O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_A12:scan:681", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349834", "EXTRACTSCAN": "28295", "SCANS": "28295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9340000000-9cc84b83d3aa94518918"}, "peaks": [[57.033798, 187.0], [58.0317, 67.0], [59.013199, 999.0], [62.597198, 67.0], [63.750999, 73.0], [65.1269, 72.0], [65.7817, 80.0], [70.019402, 86.0], [71.0131, 126.0], [73.0289, 192.0], [83.049698, 178.0], [85.029198, 178.0], [89.023903, 145.0], [97.029198, 142.0], [99.044998, 137.0], [101.024399, 257.0], [115.0401, 198.0], [117.281898, 97.0], [124.080498, 81.0], [140.209198, 88.0], [150.347305, 89.0], [163.061996, 131.0], [165.128799, 96.0], [205.072403, 158.0], [207.139099, 96.0], [209.117294, 161.0], [240.584198, 90.0], [253.144302, 101.0], [269.140503, 247.0], [297.135101, 312.0], [297.171387, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 365.7906 Da; putative annotation: N/A; putative formula: C9H2S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.847000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096880_n:scan:105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349835", "EXTRACTSCAN": "28296", "SCANS": "28296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-9350000000-778efb00eb0352176c93"}, "peaks": [[56.192501, 46.0], [59.012299, 226.0], [59.518002, 55.0], [71.012299, 247.0], [73.028198, 84.0], [74.299301, 43.0], [75.007103, 138.0], [78.957497, 72.0], [85.028, 105.0], [86.159698, 70.0], [87.007301, 93.0], [89.023003, 373.0], [92.9263, 55.0], [96.958702, 999.0], [96.964401, 98.0], [97.028198, 60.0], [101.023102, 283.0], [102.955704, 67.0], [104.033997, 62.0], [113.0233, 242.0], [119.033501, 95.0], [128.034607, 130.0], [131.033203, 90.0], [161.0448, 105.0], [179.054398, 72.0], [195.965103, 64.0], [202.902893, 974.0], [216.919006, 64.0], [221.066895, 135.0], [228.919403, 160.0], [243.609802, 55.0], [260.875885, 67.0], [262.921387, 62.0], [265.153687, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cynarin (delta mass: 46.0141 Da; putative annotation: N/A; putative formula: H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G12_GG12_01_3146:scan:246", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349836", "EXTRACTSCAN": "28297", "SCANS": "28297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0908010000-e60ec9b622b30bac0874"}, "peaks": [[173.046097, 112.0], [179.034302, 486.0], [191.056793, 692.0], [353.089691, 999.0], [353.979004, 68.0], [356.043213, 81.0], [515.112976, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 656.3462 Da; putative annotation: N/A; putative formula: C39H48N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349837", "EXTRACTSCAN": "28298", "SCANS": "28298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-7900000100-7e1801306c785989d3f1"}, "peaks": [[59.012798, 411.0], [63.140999, 117.0], [65.201103, 136.0], [71.012802, 361.0], [72.992104, 436.0], [73.028397, 304.0], [78.468102, 173.0], [80.6791, 114.0], [80.693802, 102.0], [81.603401, 103.0], [85.015999, 100.0], [85.6502, 126.0], [85.925598, 102.0], [89.023399, 327.0], [96.075897, 103.0], [97.028198, 124.0], [99.256302, 106.0], [101.0233, 999.0], [105.445099, 112.0], [113.023399, 197.0], [116.1362, 122.0], [119.033897, 191.0], [119.839996, 99.0], [131.034195, 145.0], [135.029007, 333.0], [143.033997, 149.0], [146.580704, 111.0], [147.646393, 132.0], [150.270096, 124.0], [161.044205, 166.0], [163.060196, 176.0], [167.379593, 110.0], [167.397293, 107.0], [177.142303, 109.0], [178.186493, 120.0], [181.3181, 104.0], [191.018097, 145.0], [191.724396, 130.0], [237.3965, 118.0], [242.300293, 136.0], [303.508789, 404.0], [457.616486, 128.0], [563.70343, 129.0], [758.255005, 154.0], [779.06543, 158.0], [789.390686, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 622.2991 Da; putative annotation: N/A; putative formula: C27H43N8O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349838", "EXTRACTSCAN": "28299", "SCANS": "28299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9650000200-2db15c9f08f861314a0d"}, "peaks": [[55.9021, 87.0], [56.703499, 89.0], [56.756599, 106.0], [58.519501, 93.0], [59.012402, 224.0], [60.9519, 104.0], [71.012398, 179.0], [85.028, 268.0], [86.971397, 118.0], [91.792503, 278.0], [95.012604, 165.0], [96.958801, 169.0], [98.699303, 111.0], [100.972504, 107.0], [103.002403, 147.0], [113.023003, 768.0], [174.544693, 221.0], [175.025101, 189.0], [211.132706, 999.0], [260.429291, 138.0], [385.1698, 189.0], [480.375214, 129.0], [766.575195, 254.0], [797.322327, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 152.0837 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349839", "EXTRACTSCAN": "28300", "SCANS": "28300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9613000000-c014e124112051c34cd1"}, "peaks": [[57.033501, 399.0], [59.012699, 456.0], [71.012703, 197.0], [72.991997, 147.0], [73.028397, 213.0], [75.007797, 99.0], [83.012802, 71.0], [83.049301, 204.0], [85.028397, 211.0], [87.007698, 999.0], [95.049202, 119.0], [97.028198, 147.0], [97.064598, 273.0], [99.044296, 257.0], [109.065002, 121.0], [111.007301, 95.0], [111.043999, 127.0], [111.080498, 119.0], [113.0233, 116.0], [113.0597, 174.0], [115.038902, 103.0], [125.0597, 145.0], [127.0392, 220.0], [129.0177, 73.0], [135.080704, 80.0], [137.059906, 107.0], [137.0961, 83.0], [139.075394, 147.0], [143.0336, 74.0], [143.070206, 76.0], [153.054398, 94.0], [153.0914, 99.0], [160.839706, 74.0], [165.091904, 86.0], [167.070206, 104.0], [169.086395, 79.0], [179.106796, 142.0], [197.118103, 82.0], [222.718094, 135.0], [223.097702, 91.0], [241.107193, 118.0], [267.125488, 106.0], [271.082703, 108.0], [271.116089, 76.0], [285.133087, 118.0], [311.113586, 120.0], [329.084412, 164.0], [329.123596, 605.0], [329.161896, 137.0], [329.233795, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 390.1493 Da; putative annotation: N/A; putative formula: C23H23N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.304000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G10_GG10_01_8445:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349840", "EXTRACTSCAN": "28301", "SCANS": "28301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0329000000-3b6e9c61d1d661687fee"}, "peaks": [[163.075699, 122.0], [179.065308, 344.0], [215.087906, 325.0], [343.138611, 999.0], [389.143585, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 103.0422 Da; putative annotation: N/A; putative formula: C7H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-neg-dda:scan:10558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349841", "EXTRACTSCAN": "28302", "SCANS": "28302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ou-3490000000-e3091e12132ba0927d10"}, "peaks": [[50.030201, 10.0], [57.419601, 10.0], [62.457001, 12.0], [67.701897, 11.0], [67.814102, 12.0], [79.955299, 19.0], [91.404297, 30.0], [91.410301, 27.0], [92.049301, 838.0], [102.033798, 75.0], [103.041298, 27.0], [104.043098, 20.0], [104.0494, 319.0], [107.049103, 137.0], [107.131699, 13.0], [108.043999, 52.0], [116.049004, 32.0], [117.043701, 13.0], [118.991501, 70.0], [121.052002, 37.0], [127.169701, 12.0], [131.060196, 46.0], [132.044403, 579.0], [133.064697, 18.0], [136.039001, 12.0], [183.091705, 18.0], [197.096207, 53.0], [198.092102, 30.0], [207.092697, 127.0], [207.174698, 84.0], [208.076401, 28.0], [215.082306, 22.0], [215.144806, 334.0], [223.086899, 165.0], [223.174103, 13.0], [225.103104, 999.0], [225.185699, 236.0], [251.165298, 29.0], [268.982788, 67.0], [269.092896, 269.0], [269.175507, 409.0], [269.211914, 38.0], [269.249298, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 164.1566 Da; putative annotation: N/A; putative formula: C12H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:311_1mgmL_neg:scan:2079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349842", "EXTRACTSCAN": "28303", "SCANS": "28303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2097000000-be1b48c6eb03e0551e7d"}, "peaks": [[56.9328, 67.0], [59.012901, 353.0], [65.460701, 62.0], [71.012703, 153.0], [83.612701, 73.0], [129.054596, 87.0], [145.333496, 78.0], [181.158493, 92.0], [221.707397, 280.0], [241.179794, 220.0], [251.199707, 153.0], [253.1819, 403.0], [269.211914, 117.0], [277.182007, 411.0], [283.025208, 104.0], [292.985992, 127.0], [295.191589, 938.0], [295.226288, 132.0], [303.149506, 87.0], [313.071686, 710.0], [313.107697, 103.0], [313.16629, 147.0], [313.201813, 999.0], [313.239105, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 164.0696 Da; putative annotation: N/A; putative formula: C7H8N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE60:scan:2886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349843", "EXTRACTSCAN": "28304", "SCANS": "28304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-2900000000-ff83990b8764d73914eb"}, "peaks": [[53.1642, 67.0], [54.5443, 78.0], [56.347698, 75.0], [57.034199, 97.0], [59.6796, 76.0], [65.002899, 191.0], [69.260696, 74.0], [71.272797, 87.0], [72.446503, 76.0], [82.482399, 96.0], [83.013802, 153.0], [95.013702, 113.0], [95.954803, 75.0], [99.3414, 79.0], [102.576599, 77.0], [107.013901, 367.0], [107.037498, 87.0], [109.029404, 999.0], [124.016403, 158.0], [125.024399, 120.0], [127.946602, 78.0], [135.008896, 97.0], [137.035507, 875.0], [151.003494, 394.0], [152.011505, 99.0], [153.019302, 107.0], [156.209396, 76.0], [163.003296, 183.0], [163.427307, 79.0], [194.997498, 237.0], [202.649399, 93.0], [309.760193, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 183.1747 Da; putative annotation: N/A; putative formula: C10H21N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349844", "EXTRACTSCAN": "28305", "SCANS": "28305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9300000000-407b06313958179beb79"}, "peaks": [[59.013599, 25.0], [65.039597, 20.0], [71.013802, 24.0], [79.957603, 999.0], [94.9814, 142.0], [106.981598, 48.0], [107.051102, 13.0], [124.992302, 273.0], [125.001503, 11.0], [135.046204, 98.0], [163.041, 53.0], [178.064499, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 188.9342 Da; putative annotation: N/A; putative formula: C5H3NOS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.970000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349845", "EXTRACTSCAN": "28306", "SCANS": "28306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-9510000000-a941c00976437c083dec"}, "peaks": [[57.033199, 117.0], [59.012402, 289.0], [59.874699, 28.0], [59.8941, 28.0], [60.0158, 30.0], [60.029202, 30.0], [60.2901, 28.0], [71.012299, 634.0], [72.0159, 110.0], [72.9916, 387.0], [73.028099, 64.0], [73.995003, 40.0], [78.984497, 143.0], [85.028, 728.0], [86.031197, 167.0], [87.007202, 64.0], [88.010597, 32.0], [89.023003, 201.0], [91.794701, 43.0], [95.012497, 141.0], [96.015701, 81.0], [99.924202, 999.0], [100.932404, 80.0], [101.022797, 40.0], [113.022903, 714.0], [114.026199, 233.0], [115.002098, 102.0], [115.901299, 55.0], [115.919098, 248.0], [116.9272, 140.0], [118.521599, 31.0], [121.028603, 33.0], [124.9562, 34.0], [131.203003, 37.0], [132.904602, 235.0], [133.013, 82.0], [134.017303, 36.0], [137.022797, 58.0], [141.959305, 47.0], [156.928604, 143.0], [168.946304, 123.0], [175.023407, 76.0], [183.969406, 134.0], [198.939407, 137.0], [210.957001, 612.0], [242.929901, 79.0], [284.979614, 45.0], [381.9729, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde, 3-(dihydrogen phosphate) (delta mass: 154.038 Da; putative annotation: N/A; putative formula: C6H6N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:3253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349846", "EXTRACTSCAN": "28307", "SCANS": "28307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-5904000000-f8871f07a9707a3b7634"}, "peaks": [[67.0187, 171.0], [78.9589, 870.0], [80.965599, 31.0], [87.007896, 97.0], [96.969803, 291.0], [111.008003, 999.0], [111.026703, 37.0], [131.0466, 20.0], [138.980301, 103.0], [150.981598, 160.0], [168.993393, 113.0], [173.010193, 378.0], [175.065002, 46.0], [183.047394, 94.0], [192.990997, 181.0], [198.075195, 24.0], [199.062103, 307.0], [221.063904, 52.0], [280.027802, 204.0], [323.025787, 649.0], [323.039398, 94.0], [323.065308, 375.0], [323.109985, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monomethyl phthalate (delta mass: 58.0418 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:6919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349847", "EXTRACTSCAN": "28308", "SCANS": "28308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-fa0009b752d85a899fb7"}, "peaks": [[57.033501, 74.0], [59.012699, 69.0], [66.033798, 53.0], [67.017799, 122.0], [71.048897, 87.0], [75.0075, 40.0], [81.033501, 102.0], [83.049103, 84.0], [88.039299, 109.0], [89.0233, 132.0], [93.0336, 173.0], [97.028801, 61.0], [99.008003, 40.0], [107.085701, 259.0], [108.020699, 111.0], [109.028397, 76.0], [113.023201, 132.0], [119.0494, 36.0], [123.044197, 686.0], [135.080597, 999.0], [136.015594, 49.0], [137.060501, 66.0], [137.096298, 151.0], [146.959, 45.0], [147.055695, 51.0], [147.080399, 86.0], [149.096298, 44.0], [161.061005, 40.0], [163.039505, 51.0], [163.0755, 186.0], [165.054901, 103.0], [165.091507, 642.0], [166.025604, 77.0], [175.075806, 71.0], [175.094101, 50.0], [175.112595, 50.0], [178.063797, 52.0], [179.071198, 102.0], [193.049896, 187.0], [193.085297, 210.0], [193.103806, 48.0], [195.065399, 40.0], [207.029907, 54.0], [209.080307, 70.0], [219.029602, 78.0], [219.101898, 75.0], [224.202805, 42.0], [237.039703, 143.0], [237.075104, 360.0], [237.115005, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 341.0327 Da; putative annotation: N/A; putative formula: C13H15N3O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:4958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349848", "EXTRACTSCAN": "28309", "SCANS": "28309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-9084bc51e8ca4a144445"}, "peaks": [[59.0149, 40.0], [73.028099, 80.0], [74.294601, 34.0], [82.032997, 34.0], [85.026901, 80.0], [86.031601, 34.0], [87.006699, 80.0], [89.024002, 119.0], [97.031799, 40.0], [98.035202, 34.0], [101.0215, 159.0], [102.022697, 34.0], [112.010803, 34.0], [113.019997, 80.0], [114.0233, 34.0], [115.041496, 34.0], [119.0354, 40.0], [130.0298, 34.0], [143.031799, 199.0], [144.037003, 80.0], [149.038498, 34.0], [159.026306, 80.0], [160.025604, 80.0], [161.042404, 999.0], [161.550995, 34.0], [162.049805, 119.0], [177.046204, 40.0], [179.052795, 647.0], [180.058395, 159.0], [181.083801, 40.0], [189.034698, 80.0], [202.038605, 40.0], [226.063202, 40.0], [249.073898, 40.0], [261.83139, 34.0], [263.083588, 119.0], [263.626404, 34.0], [264.083008, 119.0], [266.839905, 34.0], [279.082489, 40.0], [280.088196, 34.0], [281.091095, 34.0], [293.050995, 40.0], [310.089203, 34.0], [312.099487, 34.0], [339.10379, 40.0], [340.098297, 40.0], [341.10199, 80.0], [342.112488, 40.0], [681.419495, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 356.2906 Da; putative annotation: N/A; putative formula: C25H40O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:13279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349849", "EXTRACTSCAN": "28310", "SCANS": "28310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9760000000-c5ef4f49070fcae66cd6"}, "peaks": [[54.490002, 68.0], [55.464401, 81.0], [59.013199, 114.0], [61.987701, 90.0], [64.186203, 70.0], [66.544502, 79.0], [71.013397, 298.0], [75.008301, 161.0], [75.289597, 75.0], [78.958702, 153.0], [79.3293, 88.0], [81.064697, 85.0], [82.117104, 93.0], [85.029198, 292.0], [91.914398, 148.0], [95.013702, 153.0], [99.008797, 200.0], [103.003502, 170.0], [112.985901, 126.0], [113.024498, 673.0], [114.424797, 80.0], [117.069298, 98.0], [121.925797, 87.0], [139.0466, 82.0], [147.550003, 84.0], [175.025101, 151.0], [182.453506, 101.0], [195.288803, 82.0], [195.976395, 95.0], [236.144897, 96.0], [247.173599, 99.0], [249.063202, 97.0], [267.073395, 126.0], [281.248291, 999.0], [282.252289, 166.0], [342.059814, 97.0], [487.342896, 173.0], [531.317688, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 73.0164 Da; putative annotation: N/A; putative formula: C2H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E2:scan:2053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349850", "EXTRACTSCAN": "28311", "SCANS": "28311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9200000000-57a92721702431a5b449"}, "peaks": [[58.817101, 62.0], [59.013199, 588.0], [71.013199, 454.0], [72.992302, 69.0], [79.003304, 68.0], [89.024002, 999.0], [93.1203, 73.0], [97.273804, 78.0], [101.0242, 184.0], [113.024498, 156.0], [119.034798, 135.0], [138.904694, 75.0], [149.044205, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 78.01 Da; putative annotation: N/A; putative formula: C5H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run640:scan:645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349851", "EXTRACTSCAN": "28312", "SCANS": "28312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-3910200000-1243dd70982aae4b5b50"}, "peaks": [[52.699902, 29.0], [54.838699, 30.0], [59.471298, 34.0], [61.987801, 38.0], [68.108704, 32.0], [81.034103, 162.0], [83.013496, 168.0], [83.049797, 271.0], [93.0345, 487.0], [95.013901, 52.0], [97.029602, 58.0], [107.0504, 46.0], [109.029404, 372.0], [111.045502, 90.0], [114.4366, 45.0], [119.050499, 185.0], [120.768898, 41.0], [121.029503, 734.0], [123.045097, 999.0], [125.0242, 40.0], [137.024399, 439.0], [155.035004, 121.0], [161.060699, 44.0], [161.475693, 39.0], [163.003906, 48.0], [171.080795, 60.0], [173.060303, 173.0], [189.054703, 68.0], [197.061096, 60.0], [203.831604, 39.0], [205.050201, 111.0], [213.091995, 72.0], [243.066299, 76.0], [255.102005, 40.0], [269.008514, 73.0], [269.081299, 45.0], [283.059998, 49.0], [299.091797, 119.0], [311.091797, 138.0], [405.134094, 845.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 108.0575 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349852", "EXTRACTSCAN": "28313", "SCANS": "28313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9740000000-7eb395db9cabf69653f5"}, "peaks": [[57.0336, 459.0], [59.012798, 419.0], [71.012901, 123.0], [72.992104, 88.0], [73.028503, 199.0], [75.007797, 56.0], [81.0336, 73.0], [83.049202, 590.0], [85.028702, 105.0], [87.007797, 999.0], [95.049103, 75.0], [97.028503, 77.0], [97.065002, 246.0], [99.007698, 64.0], [99.044197, 162.0], [109.064796, 93.0], [111.044296, 117.0], [111.080597, 80.0], [113.023399, 60.0], [113.0597, 67.0], [121.064903, 139.0], [123.044098, 81.0], [123.080597, 81.0], [125.059799, 126.0], [125.0961, 51.0], [127.039398, 121.0], [129.055099, 66.0], [130.086395, 259.0], [135.080399, 71.0], [137.059692, 106.0], [137.095901, 135.0], [139.075394, 163.0], [151.112106, 91.0], [153.0914, 118.0], [155.070801, 59.0], [161.096497, 72.0], [179.106598, 195.0], [181.086899, 76.0], [183.102203, 138.0], [197.117798, 340.0], [219.8228, 90.0], [223.097397, 98.0], [223.134201, 74.0], [241.107895, 232.0], [257.150696, 276.0], [267.087585, 62.0], [267.123413, 54.0], [285.097992, 566.0], [285.135193, 317.0], [285.180298, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 348.2152 Da; putative annotation: N/A; putative formula: C17H32O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ1_neg_1:scan:2736", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349853", "EXTRACTSCAN": "28314", "SCANS": "28314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ll9-9511100000-9abda39fd40ca45b1c05"}, "peaks": [[59.012798, 984.0], [59.781799, 56.0], [65.6259, 51.0], [71.012802, 725.0], [72.992104, 58.0], [73.028397, 214.0], [83.012703, 138.0], [85.028297, 241.0], [87.0075, 97.0], [89.023499, 722.0], [91.286102, 54.0], [99.0075, 85.0], [101.0233, 999.0], [104.078697, 58.0], [113.0233, 562.0], [119.033798, 376.0], [143.034607, 82.0], [161.044907, 94.0], [179.055496, 87.0], [212.387207, 61.0], [218.002197, 601.0], [292.372009, 65.0], [303.143005, 102.0], [319.213013, 438.0], [481.265808, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 796.3124 Da; putative annotation: N/A; putative formula: C55H44N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349854", "EXTRACTSCAN": "28315", "SCANS": "28315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9610000004-9383f9195ff58d3b110e"}, "peaks": [[52.6842, 108.0], [59.013, 838.0], [71.0131, 519.0], [85.029198, 242.0], [87.008598, 130.0], [89.024002, 539.0], [91.646896, 118.0], [101.024002, 751.0], [113.024597, 427.0], [119.034897, 324.0], [143.034805, 179.0], [161.047607, 121.0], [221.067093, 261.0], [249.521606, 135.0], [927.908203, 169.0], [939.388428, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 544.176 Da; putative annotation: N/A; putative formula: C22H33N4O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E10_5:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349855", "EXTRACTSCAN": "28316", "SCANS": "28316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-4209000000-b1ac0e22e563c5ffe1d5"}, "peaks": [[59.013, 207.0], [67.307098, 53.0], [71.013298, 143.0], [75.653503, 47.0], [89.023903, 179.0], [97.055298, 56.0], [98.494499, 54.0], [101.024101, 84.0], [113.0243, 54.0], [119.034698, 78.0], [120.734299, 57.0], [179.056107, 89.0], [237.911697, 57.0], [343.124786, 509.0], [379.100586, 999.0], [566.488403, 64.0], [623.081177, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 260.0226 Da; putative annotation: N/A; putative formula: C8H12N4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349856", "EXTRACTSCAN": "28317", "SCANS": "28317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-9000000000-d8caa20347dc710e5271"}, "peaks": [[78.958504, 999.0], [92.083298, 50.0], [92.927696, 536.0], [94.924797, 320.0], [96.9217, 58.0], [96.959801, 549.0], [96.9692, 201.0], [98.955597, 12.0], [118.9422, 70.0], [154.062393, 40.0], [154.928497, 50.0], [168.077896, 13.0], [180.907593, 40.0], [260.873199, 223.0], [322.840393, 40.0], [340.848907, 10.0], [362.826691, 47.0], [380.831604, 29.0], [384.815613, 38.0], [402.814697, 26.0], [424.791595, 28.0], [442.798615, 10.0], [460.806, 14.0], [498.754486, 123.0], [516.764282, 40.0], [520.746399, 12.0], [538.753723, 12.0], [560.723816, 32.0], [578.719177, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 41.0257 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:3405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349857", "EXTRACTSCAN": "28318", "SCANS": "28318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066u-4900000000-b23736420b8ec10e353e"}, "peaks": [[41.1698, 70.0], [53.037102, 70.0], [57.0317, 82.0], [58.0284, 82.0], [59.0121, 163.0], [61.985199, 163.0], [69.013, 70.0], [71.044098, 70.0], [72.004402, 82.0], [73.040901, 70.0], [74.021896, 70.0], [75.171402, 70.0], [78.032303, 70.0], [92.049896, 245.0], [95.0457, 70.0], [96.958397, 70.0], [97.062202, 163.0], [99.081703, 70.0], [100.035202, 245.0], [102.079498, 70.0], [109.028099, 82.0], [110.031197, 70.0], [111.047798, 70.0], [116.044899, 999.0], [122.030602, 70.0], [127.044502, 82.0], [137.054001, 82.0], [139.075195, 70.0], [140.039795, 70.0], [142.067795, 245.0], [143.062897, 82.0], [144.044601, 163.0], [144.562897, 70.0], [149.053207, 70.0], [149.544296, 70.0], [155.068298, 82.0], [156.078003, 245.0], [157.076904, 70.0], [158.100098, 163.0], [158.276901, 70.0], [166.0616, 70.0], [167.055603, 82.0], [168.088898, 82.0], [168.988403, 70.0], [170.084503, 70.0], [183.107193, 70.0], [185.107498, 163.0], [210.030899, 70.0], [211.083206, 70.0], [229.033997, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 145.0621 Da; putative annotation: N/A; putative formula: C8H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349858", "EXTRACTSCAN": "28319", "SCANS": "28319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0090000000-899e0dc617c1350a0c98"}, "peaks": [[161.019897, 34.0], [168.0867, 103.0], [175.029602, 70.0], [181.056107, 107.0], [194.061096, 111.0], [197.052505, 56.0], [221.058304, 494.0], [222.064804, 416.0], [223.065994, 278.0], [224.072296, 80.0], [225.083893, 120.0], [238.059494, 451.0], [239.057495, 62.0], [239.071503, 247.0], [240.079193, 494.0], [249.054306, 84.0], [251.062805, 63.0], [266.0625, 87.0], [267.060699, 977.0], [268.07019, 999.0], [282.090088, 603.0], [312.06781, 282.0], [327.095795, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 32.7908 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.836000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_11:scan:3936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349859", "EXTRACTSCAN": "28320", "SCANS": "28320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-bfd62675cab96fcb32f5"}, "peaks": [[59.012699, 370.0], [65.095001, 31.0], [68.994499, 55.0], [71.012703, 586.0], [73.028297, 248.0], [85.028099, 130.0], [87.816498, 36.0], [89.023201, 713.0], [92.918999, 83.0], [94.915703, 48.0], [97.028503, 41.0], [101.023201, 789.0], [107.120796, 33.0], [108.044403, 84.0], [112.984398, 130.0], [113.0233, 128.0], [113.032097, 32.0], [115.038696, 39.0], [116.994598, 60.0], [119.0336, 137.0], [119.860397, 31.0], [121.387001, 32.0], [123.007202, 43.0], [123.055199, 40.0], [124.527298, 33.0], [131.033997, 52.0], [131.436996, 38.0], [136.909393, 51.0], [138.055206, 203.0], [139.049606, 49.0], [144.870407, 247.0], [146.867493, 390.0], [154.979294, 40.0], [160.984604, 67.0], [162.637604, 40.0], [162.998199, 33.0], [163.059998, 109.0], [180.988602, 257.0], [181.005402, 53.0], [181.052307, 44.0], [181.070908, 999.0], [181.836594, 781.0], [181.990601, 128.0], [182.045395, 105.0], [182.074402, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 27.9576 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:1654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349860", "EXTRACTSCAN": "28321", "SCANS": "28321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-4900000000-bb346b33992b4dd93d07"}, "peaks": [[53.3055, 59.0], [59.709999, 56.0], [68.583702, 69.0], [69.907402, 252.0], [81.865997, 65.0], [82.983902, 62.0], [86.339699, 58.0], [92.049301, 581.0], [94.028297, 110.0], [96.781097, 102.0], [114.540703, 60.0], [120.044098, 999.0], [121.028198, 68.0], [122.059799, 115.0], [133.013702, 100.0], [136.0392, 138.0], [148.039093, 300.0], [148.075302, 98.0], [149.045898, 116.0], [164.033005, 81.0], [164.070206, 168.0], [190.934906, 68.0], [192.028793, 219.0], [192.065399, 155.0], [192.100601, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 108.0573 Da; putative annotation: 6-Heptynoic acid; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B10:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349861", "EXTRACTSCAN": "28322", "SCANS": "28322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9450000000-884087615f5b147c3ec6"}, "peaks": [[57.034, 213.0], [59.013302, 994.0], [61.029099, 128.0], [65.851997, 113.0], [68.851501, 120.0], [71.013496, 306.0], [83.050201, 330.0], [85.029503, 239.0], [87.044998, 195.0], [93.598503, 157.0], [97.0298, 277.0], [115.683601, 143.0], [125.061897, 199.0], [148.880203, 144.0], [153.091904, 185.0], [155.072601, 181.0], [177.091904, 151.0], [195.104599, 299.0], [197.082703, 165.0], [207.683304, 134.0], [213.114304, 247.0], [239.093307, 215.0], [257.103394, 999.0], [257.140686, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 70.0415 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:1743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349862", "EXTRACTSCAN": "28323", "SCANS": "28323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9260000000-9bdb9ee2c1753eab34c5"}, "peaks": [[53.6227, 45.0], [57.033199, 93.0], [59.0126, 513.0], [69.033302, 78.0], [70.1978, 130.0], [71.012497, 133.0], [71.048798, 66.0], [72.9916, 53.0], [73.028, 101.0], [75.007401, 196.0], [83.048897, 126.0], [83.317497, 44.0], [83.397903, 44.0], [85.028, 67.0], [87.007301, 53.0], [87.0438, 157.0], [89.023201, 87.0], [95.049103, 89.0], [96.777298, 62.0], [101.022903, 174.0], [106.834503, 61.0], [109.064499, 51.0], [113.059601, 88.0], [131.033798, 89.0], [179.883606, 39.0], [215.091003, 104.0], [233.065704, 156.0], [233.102798, 999.0], [233.154007, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 346.4625 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.571000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:5185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349863", "EXTRACTSCAN": "28324", "SCANS": "28324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-38e70b64fe6db612a6ab"}, "peaks": [[61.0196, 27.0], [71.013, 32.0], [73.024902, 63.0], [74.270798, 27.0], [81.037201, 27.0], [83.016403, 27.0], [89.024399, 63.0], [90.028297, 32.0], [91.025902, 32.0], [92.031601, 27.0], [97.023903, 32.0], [98.025902, 32.0], [98.667, 27.0], [99.027496, 32.0], [100.709999, 27.0], [101.027603, 95.0], [101.393799, 27.0], [102.023102, 63.0], [103.027702, 63.0], [113.023399, 63.0], [114.023598, 32.0], [114.836998, 27.0], [115.0373, 32.0], [119.0327, 63.0], [121.040497, 32.0], [143.035507, 95.0], [144.039001, 63.0], [145.040894, 32.0], [161.042603, 999.0], [162.051895, 304.0], [163.053497, 192.0], [164.056396, 63.0], [165.051498, 63.0], [179.056793, 282.0], [180.060501, 158.0], [181.059494, 224.0], [182.059296, 63.0], [183.067596, 32.0], [263.072205, 32.0], [264.082886, 32.0], [265.086487, 63.0], [266.085114, 32.0], [281.076813, 32.0], [283.076111, 32.0], [341.109497, 63.0], [342.117401, 63.0], [343.113708, 32.0], [344.108795, 32.0], [345.087097, 32.0], [345.711395, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 162.0313 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349864", "EXTRACTSCAN": "28325", "SCANS": "28325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-3900000000-19cf8c7c8e715e259753"}, "peaks": [[59.009899, 24.0], [59.012501, 297.0], [71.012497, 206.0], [72.991699, 48.0], [75.007401, 111.0], [80.588303, 12.0], [83.012703, 21.0], [85.027901, 29.0], [86.448196, 13.0], [89.023003, 268.0], [91.799896, 47.0], [99.007896, 15.0], [101.023003, 120.0], [109.028198, 19.0], [113.023102, 90.0], [119.033699, 95.0], [121.028, 76.0], [122.036301, 23.0], [123.0438, 726.0], [129.018402, 22.0], [133.029205, 13.0], [135.044296, 90.0], [150.018707, 23.0], [150.031006, 483.0], [151.0392, 80.0], [161.023895, 39.0], [165.054703, 999.0], [179.034302, 69.0], [193.049698, 183.0], [197.044403, 40.0], [210.052307, 16.0], [211.060699, 275.0], [219.050705, 33.0], [257.565613, 14.0], [327.108185, 62.0], [341.088409, 54.0], [373.113495, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 14.0755 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_Blank_L_13_NEG_17Mar17_Lola-WCSH7906:scan:612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349865", "EXTRACTSCAN": "28326", "SCANS": "28326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-b2736d983ec918d7631a"}, "peaks": [[89.1427, 65.0], [125.023804, 96.0], [139.396896, 96.0], [145.0784, 224.0], [153.119095, 102.0], [165.2099, 193.0], [167.236694, 175.0], [169.292999, 223.0], [181.322906, 142.0], [183.206207, 999.0], [184.1978, 329.0], [185.143295, 238.0], [195.104904, 88.0], [209.102707, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 126.0681 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_03860:scan:3813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349866", "EXTRACTSCAN": "28327", "SCANS": "28327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-2390000000-84efab0da3cea16bea0a"}, "peaks": [[57.034, 67.0], [59.013302, 175.0], [61.028999, 86.0], [69.034203, 42.0], [71.013496, 53.0], [72.992798, 127.0], [75.008499, 230.0], [85.029297, 348.0], [97.029297, 60.0], [97.065903, 49.0], [99.045097, 45.0], [101.0243, 302.0], [105.055702, 428.0], [109.065399, 40.0], [111.044998, 39.0], [116.928398, 48.0], [123.045197, 47.0], [125.060699, 128.0], [128.786804, 39.0], [135.081604, 52.0], [137.060806, 53.0], [161.060699, 57.0], [161.097107, 95.0], [163.076599, 59.0], [163.113098, 50.0], [175.076401, 55.0], [177.055496, 57.0], [177.091705, 75.0], [187.076004, 39.0], [187.112793, 131.0], [189.091995, 47.0], [191.092606, 90.0], [203.1073, 40.0], [205.050507, 90.0], [205.086807, 232.0], [205.123093, 316.0], [207.087204, 563.0], [225.076599, 45.0], [231.1026, 180.0], [231.123306, 187.0], [235.118698, 502.0], [249.075607, 135.0], [249.113098, 332.0], [275.094604, 41.0], [275.113586, 495.0], [293.010498, 41.0], [293.065704, 119.0], [293.103088, 475.0], [293.123901, 999.0], [293.140106, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 506.3118 Da; putative annotation: N/A; putative formula: C27H38N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.368000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B6:scan:6138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349867", "EXTRACTSCAN": "28328", "SCANS": "28328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-5691401000-95c83207df1333a5b764"}, "peaks": [[59.014099, 165.0], [71.014099, 160.0], [73.030098, 29.0], [78.919296, 78.0], [80.917198, 84.0], [85.029999, 44.0], [87.008797, 28.0], [89.024696, 248.0], [99.009201, 25.0], [101.024902, 146.0], [111.046097, 30.0], [113.024803, 171.0], [116.929298, 48.0], [119.035698, 119.0], [125.025398, 62.0], [126.905296, 99.0], [143.035995, 66.0], [161.046097, 78.0], [161.341705, 22.0], [179.057007, 72.0], [235.086105, 20.0], [241.186295, 28.0], [241.218307, 999.0], [241.250793, 27.0], [247.083298, 86.0], [253.093506, 174.0], [397.136902, 174.0], [415.146301, 605.0], [462.531403, 22.0], [639.359009, 83.0], [685.371094, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methylpiperidine-2,6-dione (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "144.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Pre:scan:3699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349868", "EXTRACTSCAN": "28329", "SCANS": "28329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6900000000-6479c8c7ac2aeb3ee0b7"}, "peaks": [[50.9627, 73.0], [52.289501, 73.0], [54.096001, 70.0], [57.033901, 179.0], [58.029202, 266.0], [59.013199, 86.0], [66.659698, 77.0], [66.677498, 84.0], [69.522102, 80.0], [70.395599, 80.0], [71.013199, 90.0], [72.627098, 86.0], [73.028999, 103.0], [75.008202, 290.0], [83.049797, 98.0], [87.008499, 205.0], [91.913803, 124.0], [99.044899, 182.0], [100.076599, 651.0], [100.9534, 146.0], [101.951698, 448.0], [102.056, 999.0], [115.0037, 153.0], [126.056099, 193.0], [127.040199, 139.0], [144.066605, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 555.4813 Da; putative annotation: N/A; putative formula: C40H61N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "734.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082619:GIMap_P3_Aq-Org_Mixed_B6:scan:1728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349869", "EXTRACTSCAN": "28330", "SCANS": "28330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8500003900-ff8b5ef7d4275d210bdd"}, "peaks": [[58.507, 49.0], [59.013599, 322.0], [63.5494, 60.0], [71.013802, 190.0], [75.656998, 50.0], [78.959099, 83.0], [89.024498, 221.0], [101.0243, 114.0], [101.428101, 50.0], [119.034897, 109.0], [119.382401, 47.0], [124.172501, 48.0], [136.891907, 53.0], [152.996307, 59.0], [164.658905, 46.0], [178.493896, 50.0], [179.0569, 56.0], [280.269012, 63.0], [536.503784, 67.0], [698.562988, 409.0], [734.537476, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Bis(difluoromethyl)-1H-pyrazole (delta mass: 20.0003 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-neg-dda:scan:1253", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349870", "EXTRACTSCAN": "28331", "SCANS": "28331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-b2a23f2bdd58c6b7a177"}, "peaks": [[67.017197, 10.0], [79.0177, 93.0], [79.9561, 158.0], [80.9636, 16.0], [83.028999, 144.0], [96.958397, 19.0], [97.007599, 33.0], [99.024002, 51.0], [103.034798, 16.0], [107.012703, 82.0], [119.030197, 107.0], [127.018997, 137.0], [147.025299, 999.0], [167.017303, 28.0], [167.031403, 177.0], [186.988907, 11.0], [187.023499, 203.0], [187.038406, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179986-02!2-[[4-[2-[(2S,3R,4S,5S,6R)-3-acetyloxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(2-hydroxy-4-methoxy-6-methylbenzoyl)oxy-6-methylbenzoyl]oxy-2-hydroxy-6-methylbenzoyl]amino]propanoic acid (delta mass: 164.0505 Da; putative annotation: N/A; putative formula: C8H9N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "920.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_RG10_01_3013:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349871", "EXTRACTSCAN": "28332", "SCANS": "28332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w3-0950031000-6b4a4d4dc7f7faced8f6"}, "peaks": [[114.017899, 434.0], [123.045097, 805.0], [147.0448, 83.0], [149.019699, 153.0], [155.016098, 80.0], [162.020706, 130.0], [181.048401, 91.0], [238.069199, 999.0], [353.090302, 74.0], [592.170471, 551.0], [593.169678, 61.0], [601.123779, 200.0], [622.425476, 85.0], [756.219788, 154.0], [919.531372, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 16.4177 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA02_NEGATIVE:scan:5494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349872", "EXTRACTSCAN": "28333", "SCANS": "28333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9310000000-3334831772f677ebe994"}, "peaks": [[55.017502, 23.0], [57.033298, 14.0], [59.012501, 999.0], [60.0159, 23.0], [71.012398, 266.0], [72.016098, 12.0], [73.028, 92.0], [83.012497, 34.0], [85.028099, 72.0], [85.796898, 11.0], [87.007599, 16.0], [89.022903, 226.0], [97.028099, 18.0], [101.023003, 213.0], [101.0289, 17.0], [102.026497, 13.0], [111.916603, 11.0], [113.022797, 53.0], [114.940903, 10.0], [115.038696, 18.0], [119.033699, 43.0], [131.034195, 17.0], [139.000198, 42.0], [141.015701, 114.0], [144.008194, 15.0], [144.065704, 15.0], [149.044098, 19.0], [161.546005, 11.0], [162.949707, 10.0], [193.071304, 36.0], [209.380295, 11.0], [211.081604, 181.0], [212.084793, 11.0], [215.009796, 70.0], [216.012299, 19.0], [216.454605, 13.0], [217.024994, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 68.0249 Da; putative annotation: N/A; putative formula: N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:6124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349873", "EXTRACTSCAN": "28334", "SCANS": "28334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l2-9500000000-ee46b5e59b51ba95c54b"}, "peaks": [[59.697201, 64.0], [62.695999, 75.0], [63.6549, 61.0], [67.018097, 116.0], [69.908096, 69.0], [72.990601, 78.0], [72.992401, 320.0], [73.0289, 85.0], [79.710503, 75.0], [80.795197, 77.0], [83.013199, 999.0], [85.350098, 77.0], [91.913002, 81.0], [93.033997, 96.0], [99.0084, 704.0], [99.044998, 412.0], [105.342499, 73.0], [107.468399, 77.0], [110.647102, 82.0], [115.039902, 496.0], [125.024597, 198.0], [131.491302, 86.0], [132.173599, 79.0], [143.034698, 94.0], [151.039993, 129.0], [165.861801, 86.0], [173.045593, 147.0], [175.040604, 99.0], [175.284103, 101.0], [175.796402, 81.0], [177.019608, 91.0], [182.6577, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Erythrose-4-phosphate (delta mass: 89.0282 Da; putative annotation: N/A; putative formula: C6H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349874", "EXTRACTSCAN": "28335", "SCANS": "28335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9740000000-13066990490e1248888f"}, "peaks": [[59.012402, 94.0], [68.049004, 21.0], [71.012299, 30.0], [78.957497, 337.0], [84.0439, 431.0], [88.038696, 41.0], [89.022697, 76.0], [93.044098, 31.0], [96.007401, 43.0], [96.967903, 999.0], [98.023201, 21.0], [111.018303, 193.0], [112.022202, 121.0], [112.038696, 404.0], [124.005501, 62.0], [124.989601, 32.0], [125.016403, 57.0], [126.001198, 42.0], [128.0336, 27.0], [131.080902, 27.0], [132.028595, 29.0], [138.978699, 49.0], [145.096497, 30.0], [152.000397, 70.0], [152.994202, 50.0], [154.060394, 21.0], [162.021103, 104.0], [166.016296, 37.0], [168.011002, 161.0], [169.006897, 21.0], [172.107193, 22.0], [174.038605, 35.0], [174.075302, 33.0], [187.016602, 27.0], [190.015793, 111.0], [198.999603, 91.0], [211.070801, 119.0], [225.0867, 29.0], [226.118896, 37.0], [227.080994, 97.0], [227.138702, 25.0], [243.074707, 39.0], [252.052994, 232.0], [270.108185, 42.0], [271.102509, 24.0], [271.131104, 38.0], [288.003387, 85.0], [288.096802, 91.0], [288.121399, 50.0], [288.150208, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 392.1506 Da; putative annotation: N/A; putative formula: C17H28O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:1151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349875", "EXTRACTSCAN": "28336", "SCANS": "28336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-8921000000-46b4e99f369f09a8dfc7"}, "peaks": [[59.012402, 395.0], [60.9589, 143.0], [64.9823, 119.0], [65.902, 131.0], [66.801201, 117.0], [67.377502, 153.0], [75.007202, 306.0], [85.008102, 140.0], [85.028099, 556.0], [95.012604, 165.0], [99.007301, 336.0], [107.048897, 999.0], [113.023201, 812.0], [119.760101, 141.0], [121.350304, 181.0], [173.4431, 166.0], [175.024506, 159.0], [188.852798, 148.0], [283.082397, 557.0], [283.116302, 157.0], [331.983185, 170.0], [380.85199, 162.0], [479.190399, 166.0], [556.382874, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 140.0473 Da; putative annotation: N/A; putative formula: C7H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349876", "EXTRACTSCAN": "28337", "SCANS": "28337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9531000000-f5b9b69565e43b7c84f3"}, "peaks": [[57.033501, 349.0], [59.012699, 631.0], [71.012901, 196.0], [72.992203, 133.0], [73.028503, 230.0], [75.007698, 244.0], [83.049202, 89.0], [85.028397, 173.0], [87.007698, 999.0], [87.044197, 99.0], [89.023499, 139.0], [97.028397, 83.0], [97.065002, 185.0], [99.0438, 220.0], [101.023697, 93.0], [109.065002, 68.0], [111.043999, 67.0], [111.080498, 95.0], [113.023598, 91.0], [113.059601, 327.0], [115.039101, 93.0], [125.059898, 102.0], [127.0392, 181.0], [129.055801, 65.0], [135.080505, 74.0], [137.060196, 81.0], [139.075394, 88.0], [143.070496, 82.0], [145.049896, 163.0], [153.091293, 70.0], [155.071198, 111.0], [181.087204, 56.0], [185.0811, 72.0], [199.097305, 138.0], [201.076508, 61.0], [213.077103, 83.0], [213.113403, 70.0], [215.092896, 69.0], [221.362595, 108.0], [221.387299, 98.0], [241.1082, 179.0], [243.087402, 115.0], [243.122101, 73.0], [245.102905, 66.0], [257.102814, 80.0], [259.119202, 80.0], [285.098389, 141.0], [285.133606, 76.0], [303.108704, 415.0], [303.145905, 394.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 129.0193 Da; putative annotation: N/A; putative formula: C4H-1N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:2535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349877", "EXTRACTSCAN": "28338", "SCANS": "28338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9500000000-c99e4ad4f0244b15bb7b"}, "peaks": [[50.429401, 90.0], [57.0331, 154.0], [59.012501, 612.0], [62.9856, 77.0], [66.522301, 96.0], [71.012398, 999.0], [72.9916, 429.0], [78.068901, 118.0], [79.098, 106.0], [80.049103, 138.0], [85.028099, 384.0], [85.113403, 107.0], [87.007401, 113.0], [89.022903, 244.0], [91.451599, 89.0], [95.012398, 130.0], [99.007004, 128.0], [103.002296, 107.0], [113.023102, 427.0], [115.002296, 307.0], [124.038696, 495.0], [126.680801, 101.0], [133.013107, 245.0], [139.613495, 109.0], [146.020706, 112.0], [154.995193, 215.0], [164.031799, 150.0], [198.319702, 92.0], [201.665207, 90.0], [210.058899, 98.0], [268.497803, 102.0], [322.054901, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 366.2437 Da; putative annotation: N/A; putative formula: C20H35N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_B_2_NEG_C18:scan:10344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349878", "EXTRACTSCAN": "28339", "SCANS": "28339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-9400010000-608a0b4a2e668dbce7f5"}, "peaks": [[57.0341, 73.0], [59.013401, 91.0], [60.250702, 139.0], [60.2547, 97.0], [71.013397, 136.0], [75.008301, 999.0], [76.011597, 75.0], [85.028999, 517.0], [86.0326, 87.0], [113.024002, 701.0], [114.027397, 157.0], [125.060204, 83.0], [175.024094, 71.0], [336.226501, 108.0], [450.256714, 68.0], [512.258911, 138.0], [524.259583, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 580.4503 Da; putative annotation: N/A; putative formula: C39H56N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:8580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349879", "EXTRACTSCAN": "28340", "SCANS": "28340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9361010300-205921162b9d2f648dec"}, "peaks": [[59.0126, 528.0], [62.134998, 62.0], [63.250099, 58.0], [66.806801, 58.0], [69.049896, 48.0], [70.053497, 53.0], [71.012604, 368.0], [89.023399, 322.0], [89.1418, 58.0], [101.023003, 154.0], [107.973099, 63.0], [113.023399, 61.0], [119.033699, 132.0], [120.681702, 57.0], [179.055603, 59.0], [281.248596, 999.0], [299.201691, 133.0], [309.95459, 57.0], [325.588806, 70.0], [340.466492, 65.0], [533.478516, 181.0], [713.543701, 599.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylacetic acid (delta mass: 16.0314 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_09-01:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349880", "EXTRACTSCAN": "28341", "SCANS": "28341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001s-2900000000-239fc9a418b03815591c"}, "peaks": [[59.013302, 239.0], [66.034401, 44.0], [70.029404, 37.0], [71.013397, 68.0], [72.992599, 43.0], [81.034203, 32.0], [83.049896, 47.0], [85.065598, 88.0], [87.008698, 34.0], [93.0709, 46.0], [94.029701, 48.0], [95.050201, 381.0], [96.045403, 33.0], [97.029404, 96.0], [97.065903, 202.0], [99.008698, 88.0], [99.045097, 55.0], [109.066002, 66.0], [110.985397, 28.0], [111.045303, 124.0], [111.081596, 34.0], [112.040703, 249.0], [112.077003, 181.0], [113.024803, 198.0], [121.066101, 192.0], [123.032898, 46.0], [123.045197, 34.0], [124.040497, 161.0], [125.024399, 33.0], [125.060997, 35.0], [138.056198, 185.0], [139.0401, 57.0], [139.059494, 35.0], [139.076706, 702.0], [140.072006, 225.0], [140.080002, 72.0], [140.899704, 31.0], [141.055893, 266.0], [141.103302, 62.0], [142.051102, 30.0], [156.948807, 35.0], [165.019608, 87.0], [165.056, 214.0], [167.0354, 114.0], [182.046204, 36.0], [183.007004, 119.0], [183.030304, 33.0], [183.066406, 999.0], [183.0746, 36.0], [183.114304, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl {[(5-chloro-1H-indol-2-yl)carbonyl]amino}acetate (delta mass: 39.9918 Da; putative annotation: N/A; putative formula: C2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:13726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349881", "EXTRACTSCAN": "28342", "SCANS": "28342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2191000000-75454c60c5450ffca716"}, "peaks": [[50.646099, 31.0], [51.799198, 30.0], [51.825699, 35.0], [54.170601, 34.0], [54.279999, 35.0], [54.618401, 35.0], [57.920601, 35.0], [58.48, 37.0], [65.8591, 34.0], [77.205299, 35.0], [81.205597, 40.0], [91.912903, 70.0], [99.9198, 40.0], [100.866096, 37.0], [103.7295, 41.0], [106.068604, 39.0], [131.070496, 46.0], [152.137695, 43.0], [160.545898, 47.0], [212.793793, 42.0], [217.014008, 179.0], [232.7603, 53.0], [245.009094, 181.0], [246.012604, 47.0], [247.027603, 56.0], [273.003815, 999.0], [274.007111, 189.0], [291.620514, 44.0], [303.637695, 45.0], [305.029907, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 25.0024 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_75_tech2-neg:scan:2343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349882", "EXTRACTSCAN": "28343", "SCANS": "28343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0920000000-4f1a25fa95fd3b3b9cf3"}, "peaks": [[143.335495, 13.0], [154.085999, 11.0], [156.097702, 13.0], [157.005096, 18.0], [158.987305, 15.0], [164.104401, 14.0], [173.015396, 708.0], [174.031693, 999.0], [175.039307, 197.0], [175.970703, 29.0], [177.196396, 28.0], [179.150604, 25.0], [189.097, 78.0], [190.132599, 19.0], [191.214706, 33.0], [192.138702, 23.0], [196.246994, 84.0], [198.914505, 42.0], [200.106003, 35.0], [200.950897, 15.0], [202.420303, 30.0], [203.598602, 59.0], [207.7173, 157.0], [210.5681, 47.0], [211.266403, 36.0], [217.030807, 196.0], [218.163696, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 384.2907 Da; putative annotation: N/A; putative formula: C21H41N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.347000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349883", "EXTRACTSCAN": "28344", "SCANS": "28344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r6r-9401060000-2978b6cb3ffbe03e92e8"}, "peaks": [[59.014099, 999.0], [59.017899, 64.0], [60.253101, 45.0], [64.065598, 51.0], [71.014099, 303.0], [73.030098, 113.0], [83.014198, 70.0], [85.0298, 130.0], [89.024902, 244.0], [90.502098, 42.0], [101.025101, 363.0], [105.814201, 45.0], [113.025398, 301.0], [115.408302, 49.0], [143.035706, 43.0], [161.046204, 107.0], [162.297897, 50.0], [235.369797, 44.0], [359.280304, 177.0], [371.484711, 50.0], [373.128693, 73.0], [401.121094, 67.0], [453.963989, 57.0], [477.137512, 88.0], [503.3255, 669.0], [521.335999, 326.0], [563.169922, 353.0], [563.312317, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 291.0642 Da; putative annotation: N/A; putative formula: C16H9N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "634.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349884", "EXTRACTSCAN": "28345", "SCANS": "28345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9104000000-0bde08b3cf02b4593470"}, "peaks": [[59.006302, 28.0], [59.008099, 14.0], [59.014099, 999.0], [60.0177, 67.0], [69.978798, 14.0], [71.014198, 118.0], [73.030098, 93.0], [85.029999, 85.0], [89.024803, 149.0], [101.024696, 112.0], [103.040199, 81.0], [105.3965, 18.0], [112.6269, 18.0], [119.036301, 45.0], [127.041, 17.0], [163.0616, 21.0], [283.060913, 46.0], [284.063293, 38.0], [297.069885, 30.0], [307.061493, 88.0], [308.066986, 159.0], [323.053009, 22.0], [325.071686, 105.0], [326.076996, 161.0], [337.071503, 79.0], [338.075012, 118.0], [349.077698, 17.0], [350.077606, 39.0], [367.080109, 22.0], [368.085785, 33.0], [392.089813, 22.0], [410.094208, 28.0], [427.105591, 19.0], [428.107086, 47.0], [470.118713, 35.0], [472.129395, 30.0], [634.192383, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 102.1799 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_icMERS_12HRS_2_Lipid_036_NEG_23Nov16_Precious_HSS-T3_A924:scan:1903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349885", "EXTRACTSCAN": "28346", "SCANS": "28346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-0980000000-faa5de04ef4778511180"}, "peaks": [[82.068604, 52.0], [107.136902, 407.0], [107.997704, 50.0], [113.094902, 139.0], [118.224701, 98.0], [119.178902, 73.0], [135.311798, 44.0], [137.237793, 82.0], [149.063293, 48.0], [150.086197, 108.0], [151.064102, 179.0], [153.264893, 90.0], [168.372894, 248.0], [172.283401, 61.0], [177.229996, 132.0], [179.226898, 47.0], [180.366196, 19.0], [181.282593, 75.0], [193.333694, 187.0], [194.227798, 33.0], [195.229004, 292.0], [207.2789, 61.0], [209.225403, 999.0], [211.189301, 158.0], [215.227203, 36.0], [225.9897, 733.0], [235.3237, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 58.0048 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C3_RC3_01_8266:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349886", "EXTRACTSCAN": "28347", "SCANS": "28347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0190000000-6988e0d371fa1e87d4a8"}, "peaks": [[144.448196, 116.0], [182.072998, 134.0], [211.076904, 91.0], [225.094101, 999.0], [268.981812, 144.0], [269.082092, 559.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dimethoxybenzoic acid (delta mass: 180.1147 Da; putative annotation: N/A; putative formula: C11H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:5370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349887", "EXTRACTSCAN": "28348", "SCANS": "28348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02di-0429000000-112b4c9e553713ded62a"}, "peaks": [[57.080399, 18.0], [63.567501, 18.0], [71.295898, 20.0], [71.299103, 24.0], [76.717697, 19.0], [81.033203, 22.0], [99.0438, 84.0], [113.719299, 19.0], [117.400703, 18.0], [121.028099, 44.0], [121.064301, 44.0], [130.970993, 21.0], [133.028198, 49.0], [133.062897, 18.0], [134.035507, 56.0], [135.0439, 76.0], [137.535507, 19.0], [145.028198, 22.0], [147.042892, 31.0], [148.014893, 21.0], [148.051193, 48.0], [149.022903, 99.0], [151.038895, 30.0], [159.0439, 29.0], [161.023193, 113.0], [162.031204, 99.0], [163.038803, 146.0], [168.565201, 17.0], [173.059799, 47.0], [175.038895, 57.0], [177.054199, 23.0], [186.737, 19.0], [187.076004, 71.0], [189.054092, 26.0], [201.054794, 43.0], [215.070602, 118.0], [217.0867, 36.0], [227.693497, 22.0], [249.112106, 27.0], [257.15509, 59.0], [263.319885, 23.0], [285.149292, 217.0], [287.135315, 21.0], [287.165588, 46.0], [317.140198, 62.0], [317.175598, 768.0], [329.139404, 999.0], [343.155792, 40.0], [361.165894, 728.0], [361.203613, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 2,4-dihydroxy-6-methylbenzoate (delta mass: 88.003 Da; putative annotation: N/A; putative formula: N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC25_MSMS_200_400:scan:1718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349888", "EXTRACTSCAN": "28349", "SCANS": "28349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-5900000000-9c2139fb7c834d8f2ef1"}, "peaks": [[52.424301, 46.0], [61.987999, 247.0], [63.617901, 47.0], [64.006401, 104.0], [65.011398, 43.0], [65.014397, 479.0], [65.484497, 49.0], [65.998299, 334.0], [66.009804, 424.0], [69.009102, 76.0], [76.970001, 78.0], [77.427498, 53.0], [92.025299, 247.0], [93.020599, 73.0], [105.0056, 51.0], [107.050499, 397.0], [120.020203, 76.0], [121.015602, 121.0], [122.036003, 99.0], [123.007401, 88.0], [135.031296, 347.0], [137.046494, 70.0], [150.019196, 178.0], [151.026001, 268.0], [156.815002, 60.0], [163.026505, 417.0], [163.803802, 63.0], [165.042099, 366.0], [193.036606, 999.0], [194.0401, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3_methoxy_indole_acetic_acid (delta mass: 49.0736 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14345:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349889", "EXTRACTSCAN": "28350", "SCANS": "28350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0590000000-eff035893a8a1da16e5e"}, "peaks": [[72.510101, 16.0], [97.913803, 98.0], [107.039703, 79.0], [107.086601, 109.0], [113.022499, 106.0], [139.042694, 59.0], [141.038498, 27.0], [141.365295, 27.0], [145.062607, 91.0], [146.027802, 16.0], [153.011993, 30.0], [180.0672, 66.0], [185.003601, 66.0], [185.081497, 43.0], [185.257401, 70.0], [185.4953, 20.0], [186.047501, 98.0], [186.416901, 39.0], [186.435196, 27.0], [186.929901, 70.0], [187.326508, 39.0], [207.423706, 56.0], [207.503098, 16.0], [209.085999, 107.0], [209.1539, 999.0], [209.386902, 34.0], [209.416397, 29.0], [209.864807, 25.0], [210.081406, 52.0], [210.156006, 150.0], [210.657104, 39.0], [210.702805, 47.0], [227.108093, 106.0], [235.785507, 16.0], [251.503098, 16.0], [252.692307, 61.0], [253.087204, 68.0], [253.144699, 91.0], [253.610596, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Aminosalicylic acid (delta mass: 300.8876 Da; putative annotation: N/A; putative formula: C8H5NP6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.923000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:4419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349890", "EXTRACTSCAN": "28351", "SCANS": "28351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066u-5900000000-7f659ebdf13eaee3e25c"}, "peaks": [[65.039299, 11.0], [65.9981, 92.0], [66.0345, 171.0], [67.018501, 57.0], [68.013802, 25.0], [76.018997, 24.0], [78.034698, 137.0], [90.034798, 87.0], [91.018898, 18.0], [91.029999, 75.0], [92.014099, 88.0], [93.0345, 18.0], [93.045601, 11.0], [94.012497, 11.0], [94.029701, 865.0], [95.013802, 41.0], [106.0298, 71.0], [107.037598, 759.0], [108.021301, 16.0], [108.045403, 383.0], [109.016701, 14.0], [117.0457, 12.0], [118.005501, 10.0], [118.0298, 999.0], [119.025002, 278.0], [134.024704, 166.0], [135.032593, 19.0], [136.040298, 39.0], [146.024796, 16.0], [152.035095, 15.0], [182.048706, 23.0], [183.056198, 38.0], [208.105103, 11.0], [211.050797, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 113.9842 Da; putative annotation: N/A; putative formula: H-1N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC84:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349891", "EXTRACTSCAN": "28352", "SCANS": "28352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxs-7800900000-62d8dabcdb0e78f40786"}, "peaks": [[50.1096, 39.0], [50.275101, 37.0], [53.390099, 40.0], [58.7374, 41.0], [59.750999, 40.0], [73.741302, 43.0], [78.213203, 43.0], [79.581001, 45.0], [87.800201, 56.0], [99.924301, 899.0], [100.924202, 86.0], [107.558502, 47.0], [112.983597, 67.0], [115.919296, 123.0], [116.927002, 856.0], [117.927299, 75.0], [121.548203, 44.0], [143.106903, 54.0], [188.091599, 50.0], [211.092102, 49.0], [229.424194, 50.0], [450.100189, 267.0], [451.094299, 999.0], [451.342712, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 116.0467 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T3-3-E050_IR002__144:scan:2397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349892", "EXTRACTSCAN": "28353", "SCANS": "28353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300000000-53fe7b0e01579c47efe7"}, "peaks": [[56.919899, 96.0], [57.2132, 103.0], [59.0121, 999.0], [66.819702, 94.0], [71.012001, 238.0], [73.027901, 159.0], [74.156097, 121.0], [74.159897, 105.0], [87.007202, 151.0], [89.022598, 155.0], [101.022598, 271.0], [103.2929, 104.0], [109.7285, 99.0], [115.0382, 123.0], [163.059998, 174.0], [248.594894, 138.0], [305.303101, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 46.028 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349893", "EXTRACTSCAN": "28354", "SCANS": "28354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rb-9304000000-7c97a25695ae0b744d09"}, "peaks": [[55.0177, 23.0], [57.033401, 69.0], [57.386398, 11.0], [59.010101, 13.0], [59.0126, 151.0], [69.033203, 15.0], [71.012497, 343.0], [72.020103, 13.0], [72.991798, 54.0], [73.028198, 93.0], [75.007401, 667.0], [75.8004, 12.0], [81.800301, 13.0], [83.012604, 23.0], [85.028099, 501.0], [87.007202, 149.0], [88.352402, 13.0], [89.023201, 41.0], [95.012299, 47.0], [99.007301, 87.0], [101.007896, 27.0], [101.023003, 19.0], [113.023102, 582.0], [115.002296, 23.0], [117.018303, 38.0], [126.987999, 25.0], [127.048103, 15.0], [129.018402, 25.0], [143.035202, 15.0], [153.003204, 29.0], [154.983093, 23.0], [154.994995, 19.0], [157.013107, 32.0], [175.023102, 27.0], [191.886505, 15.0], [215.216904, 15.0], [223.080597, 15.0], [235.118393, 77.0], [237.077103, 28.0], [237.112106, 25.0], [285.136505, 23.0], [345.154999, 999.0], [362.69281, 18.0], [367.124603, 134.0], [413.091705, 15.0], [413.139709, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 317.1473 Da; putative annotation: N/A; putative formula: C14H23NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_C2:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349894", "EXTRACTSCAN": "28355", "SCANS": "28355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3910000000-57625e6e0df65807e849"}, "peaks": [[59.013401, 125.0], [71.013496, 169.0], [85.028999, 41.0], [89.024101, 386.0], [91.183403, 42.0], [96.390099, 36.0], [101.024803, 105.0], [113.024902, 41.0], [123.009201, 128.0], [125.024696, 140.0], [129.092102, 999.0], [129.100906, 76.0], [131.035507, 138.0], [149.046204, 55.0], [153.020599, 38.0], [153.056305, 57.0], [154.058899, 50.0], [165.641403, 38.0], [168.039001, 67.0], [196.886307, 42.0], [207.985107, 39.0], [223.787399, 41.0], [245.933807, 44.0], [293.089294, 142.0], [311.083008, 47.0], [423.187012, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 47.0085 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_24RM_BESC-307-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run738:scan:2166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349895", "EXTRACTSCAN": "28356", "SCANS": "28356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0900080000-a79ff9e40e66bb9433b4"}, "peaks": [[83.050201, 46.0], [84.053497, 12.0], [109.029602, 29.0], [111.045197, 76.0], [112.048599, 25.0], [121.029503, 440.0], [121.034698, 14.0], [121.037102, 11.0], [122.032898, 159.0], [123.034203, 33.0], [123.045097, 67.0], [124.0485, 24.0], [137.024399, 107.0], [138.027802, 42.0], [139.029099, 14.0], [155.035004, 112.0], [156.0383, 49.0], [157.039597, 23.0], [157.050705, 25.0], [389.12439, 15.0], [405.119293, 20.0], [406.122711, 33.0], [407.125, 70.0], [423.120911, 12.0], [527.156189, 60.0], [528.159729, 51.0], [529.161316, 999.0], [529.202881, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 110.0736 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:Interlab-LC-MS_Lab2_A_Neg_MS2_Rep2:scan:3132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349896", "EXTRACTSCAN": "28357", "SCANS": "28357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9580000000-ea42583fbcbdebd9540a"}, "peaks": [[54.514301, 55.0], [57.033298, 419.0], [59.012402, 668.0], [63.195301, 57.0], [68.994102, 88.0], [71.013, 101.0], [72.992104, 79.0], [73.028198, 141.0], [76.556297, 78.0], [82.802902, 67.0], [84.363602, 72.0], [85.028999, 210.0], [87.0084, 911.0], [89.023201, 88.0], [95.049896, 64.0], [97.065598, 198.0], [99.0457, 199.0], [109.066299, 90.0], [111.046402, 154.0], [112.986298, 149.0], [113.061501, 226.0], [115.921097, 81.0], [116.929199, 246.0], [127.040199, 219.0], [129.056595, 88.0], [131.545197, 67.0], [139.077103, 77.0], [145.0522, 80.0], [153.092499, 107.0], [167.072495, 92.0], [183.548401, 77.0], [192.991302, 74.0], [197.117996, 122.0], [221.068893, 71.0], [227.094894, 105.0], [227.166397, 92.0], [229.1474, 120.0], [236.565094, 70.0], [241.070602, 155.0], [241.109695, 170.0], [243.125107, 133.0], [269.140106, 119.0], [269.173615, 116.0], [286.981995, 223.0], [287.083405, 83.0], [287.115814, 999.0], [287.15271, 273.0], [287.184998, 217.0], [287.226501, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dimethoxyphenol (delta mass: 178.0631 Da; putative annotation: Acetosyringone; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098416_n:scan:767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349897", "EXTRACTSCAN": "28358", "SCANS": "28358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsi-4229000000-a124b13d8484b855ddb0"}, "peaks": [[59.012299, 195.0], [71.5326, 50.0], [72.965202, 46.0], [72.991501, 82.0], [73.027802, 71.0], [83.048897, 116.0], [85.028, 178.0], [86.4823, 41.0], [87.007202, 98.0], [87.043701, 145.0], [88.948303, 45.0], [89.267097, 44.0], [97.027901, 82.0], [98.821198, 47.0], [99.043602, 119.0], [109.027901, 71.0], [110.154701, 52.0], [113.022598, 47.0], [113.060303, 48.0], [115.0382, 73.0], [121.623703, 52.0], [125.0588, 44.0], [129.054596, 82.0], [131.070099, 75.0], [153.054001, 68.0], [155.144394, 49.0], [171.066605, 55.0], [202.008698, 49.0], [239.001602, 52.0], [241.016403, 321.0], [243.032501, 133.0], [250.380295, 47.0], [271.025299, 76.0], [273.075897, 65.0], [285.131989, 68.0], [287.056305, 80.0], [300.102905, 55.0], [301.071991, 999.0], [313.167786, 69.0], [316.09491, 567.0], [331.082306, 202.0], [331.114807, 137.0], [331.140106, 252.0], [331.171997, 466.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 298.2508 Da; putative annotation: N/A; putative formula: C18H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:13553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349898", "EXTRACTSCAN": "28359", "SCANS": "28359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-3290000000-4588c0425bb1854ee714"}, "peaks": [[50.6297, 15.0], [51.9772, 14.0], [59.013199, 280.0], [64.506203, 18.0], [71.013298, 177.0], [73.029099, 59.0], [75.008499, 20.0], [83.013603, 30.0], [84.357201, 17.0], [85.029404, 61.0], [89.0242, 202.0], [89.026398, 19.0], [91.912804, 37.0], [95.5896, 18.0], [100.240898, 18.0], [101.0243, 320.0], [106.852303, 19.0], [112.986, 19.0], [113.024696, 80.0], [119.035202, 36.0], [119.431198, 17.0], [119.616898, 19.0], [125.024399, 18.0], [149.027603, 21.0], [173.118195, 29.0], [181.300293, 22.0], [186.998703, 20.0], [215.078796, 19.0], [215.558197, 18.0], [230.471497, 22.0], [255.232895, 641.0], [256.236603, 111.0], [269.234009, 43.0], [269.248505, 999.0], [270.252106, 204.0], [279.233398, 31.0], [297.243011, 134.0], [298.247986, 34.0], [300.028595, 29.0], [301.03479, 40.0], [309.244293, 28.0], [313.238312, 35.0], [327.254791, 34.0], [343.051392, 19.0], [379.25061, 23.0], [402.311798, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 250.0473 Da; putative annotation: N/A; putative formula: C12H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:7471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349899", "EXTRACTSCAN": "28360", "SCANS": "28360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kki-9710400000-a15451e5aa1f067d1b5d"}, "peaks": [[50.908699, 57.0], [59.012798, 648.0], [61.987301, 103.0], [71.012901, 506.0], [73.028397, 178.0], [85.028397, 169.0], [88.991501, 57.0], [89.0233, 541.0], [101.023399, 629.0], [113.023399, 345.0], [114.054298, 93.0], [119.033897, 216.0], [128.034103, 152.0], [130.085999, 167.0], [161.044693, 117.0], [193.052002, 83.0], [249.148895, 134.0], [267.159088, 266.0], [325.219788, 72.0], [429.154205, 65.0], [429.213196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cytidine diphosphate (delta mass: 78.9691 Da; putative annotation: N/A; putative formula: HNO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS951:KV-010:scan:3873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349900", "EXTRACTSCAN": "28361", "SCANS": "28361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3911000000-0b4d247d6e8f63f0a758"}, "peaks": [[78.959, 392.0], [96.969597, 86.0], [110.035896, 27.0], [119.016998, 24.0], [134.047302, 40.0], [158.9254, 999.0], [174.980301, 21.0], [176.936096, 76.0], [238.891998, 54.0], [256.962097, 33.0], [272.957214, 73.0], [274.972809, 13.0], [304.034393, 19.0], [383.005615, 21.0], [384.000702, 112.0], [401.016693, 18.0], [402.011292, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 474.2824 Da; putative annotation: N/A; putative formula: C22H30N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349901", "EXTRACTSCAN": "28362", "SCANS": "28362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9701000000-f5fc0801f14e7fe90667"}, "peaks": [[59.012901, 554.0], [71.013, 195.0], [72.992401, 129.0], [73.028603, 160.0], [85.028999, 301.0], [86.000198, 96.0], [87.008102, 999.0], [89.024002, 141.0], [91.889702, 75.0], [101.0243, 150.0], [102.297699, 65.0], [103.039803, 79.0], [111.009003, 163.0], [113.0242, 283.0], [119.033897, 65.0], [127.039703, 93.0], [141.091797, 764.0], [143.035294, 110.0], [145.050797, 161.0], [161.045593, 115.0], [169.123596, 168.0], [203.056595, 150.0], [239.048996, 64.0], [275.522614, 70.0], [305.160706, 188.0], [341.919403, 72.0], [375.16449, 135.0], [449.203003, 186.0], [515.475525, 79.0], [595.861877, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cannabidiolic acid (delta mass: 99.9253 Da; putative annotation: N/A; putative formula: C2H-2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089064:Ctrl_CHONDRO_d5_MS3ITfinal_neg_1_CTRL:scan:1963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349902", "EXTRACTSCAN": "28363", "SCANS": "28363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000900000-afbcc7a9f71c75122ed0"}, "peaks": [[100.933502, 13.0], [116.928398, 59.0], [202.078796, 75.0], [305.013214, 14.0], [309.186707, 11.0], [355.193115, 28.0], [359.214813, 18.0], [395.131805, 18.0], [396.068604, 15.0], [413.139099, 103.0], [421.111786, 13.0], [439.122009, 999.0], [457.132812, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 27.054 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H6:scan:503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349903", "EXTRACTSCAN": "28364", "SCANS": "28364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5900000000-a21ddbfc6aeb0b4282e7"}, "peaks": [[57.033798, 37.0], [59.013199, 44.0], [64.813797, 24.0], [66.161003, 25.0], [69.033997, 59.0], [80.025803, 25.0], [80.507301, 21.0], [81.034302, 59.0], [95.013901, 26.0], [95.050102, 63.0], [97.023102, 58.0], [97.029404, 999.0], [97.065598, 24.0], [98.0373, 133.0], [99.044998, 50.0], [108.022102, 47.0], [109.0298, 39.0], [109.065903, 693.0], [110.817902, 25.0], [111.081398, 30.0], [112.857498, 26.0], [124.053001, 24.0], [134.948807, 24.0], [135.082108, 133.0], [137.061005, 111.0], [138.068802, 91.0], [151.076004, 31.0], [152.011597, 67.0], [152.914703, 25.0], [153.019806, 89.0], [153.0923, 386.0], [154.681702, 23.0], [167.035797, 38.0], [182.021698, 167.0], [182.059494, 30.0], [183.378098, 29.0], [189.6996, 25.0], [197.0457, 485.0], [197.082199, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 852.5252 Da; putative annotation: N/A; putative formula: C47H72N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:13138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349904", "EXTRACTSCAN": "28365", "SCANS": "28365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6739011000-6a4ce78a9efb2b59ca55"}, "peaks": [[56.815498, 42.0], [59.0131, 156.0], [64.681, 46.0], [64.6828, 44.0], [71.0131, 247.0], [75.084503, 49.0], [84.012497, 46.0], [85.028999, 74.0], [89.023903, 323.0], [91.914299, 144.0], [101.024101, 212.0], [102.571999, 52.0], [109.124603, 49.0], [112.985397, 89.0], [113.0243, 154.0], [117.392303, 55.0], [119.034698, 128.0], [142.853806, 59.0], [161.045395, 78.0], [171.102402, 351.0], [183.138596, 59.0], [195.791702, 53.0], [211.134293, 91.0], [225.177597, 70.0], [235.081696, 78.0], [277.217285, 344.0], [278.220215, 72.0], [309.207001, 81.0], [327.217712, 999.0], [328.221313, 162.0], [351.911011, 56.0], [397.134613, 260.0], [530.978882, 65.0], [573.803406, 68.0], [592.938416, 73.0], [604.24823, 61.0], [650.298828, 62.0], [656.28717, 58.0], [715.463806, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 78.053 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349905", "EXTRACTSCAN": "28366", "SCANS": "28366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l6-7790000000-a486bbc9e8ce9233a072"}, "peaks": [[57.034302, 111.0], [59.013599, 113.0], [68.910896, 72.0], [71.816597, 72.0], [72.993103, 91.0], [75.533997, 84.0], [77.036903, 86.0], [77.702698, 81.0], [77.960403, 76.0], [79.999496, 64.0], [80.965302, 175.0], [83.013702, 90.0], [83.025101, 440.0], [83.050301, 132.0], [87.008797, 155.0], [89.024498, 132.0], [97.065598, 87.0], [100.427101, 77.0], [101.024597, 85.0], [117.055801, 119.0], [123.081497, 238.0], [125.060898, 315.0], [143.0354, 111.0], [167.071701, 883.0], [168.265106, 71.0], [211.108597, 94.0], [211.542007, 70.0], [219.952301, 136.0], [225.113297, 143.0], [234.834198, 84.0], [240.787704, 76.0], [243.087204, 170.0], [243.123703, 999.0], [245.129593, 218.0], [249.313705, 78.0], [289.092407, 122.0], [289.130005, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 272.0067 Da; putative annotation: N/A; putative formula: C12H4N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:6637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349906", "EXTRACTSCAN": "28367", "SCANS": "28367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ht9-4790000000-e2b6e5a5f1956286a747"}, "peaks": [[50.115501, 11.0], [57.033001, 14.0], [59.012402, 248.0], [59.852402, 12.0], [65.110298, 14.0], [71.012299, 62.0], [72.991699, 14.0], [75.007202, 52.0], [78.957703, 26.0], [80.7771, 21.0], [85.027901, 249.0], [87.007401, 33.0], [89.022903, 40.0], [89.738998, 13.0], [90.000702, 13.0], [95.012199, 109.0], [96.095001, 13.0], [99.007202, 82.0], [99.924301, 17.0], [103.002197, 44.0], [105.749298, 13.0], [113.022697, 621.0], [115.002098, 25.0], [117.017899, 26.0], [118.967796, 259.0], [129.018005, 31.0], [141.014893, 76.0], [157.012299, 15.0], [165.0177, 330.0], [175.022995, 188.0], [200.953705, 118.0], [201.023499, 573.0], [202.025803, 27.0], [213.423492, 15.0], [271.059387, 999.0], [272.063202, 30.0], [282.953613, 116.0], [283.024414, 99.0], [378.245209, 15.0], [447.088898, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,5-Trichlorophenol (delta mass: 43.9731 Da; putative annotation: N/A; putative formula: CS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.891000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C1_Hilic_neg:scan:5339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349907", "EXTRACTSCAN": "28368", "SCANS": "28368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2490000000-98b6615b73d5b583e943"}, "peaks": [[61.987701, 639.0], [62.963699, 12.0], [64.983398, 94.0], [78.958603, 14.0], [96.959099, 69.0], [138.930206, 18.0], [149.0065, 19.0], [156.0392, 19.0], [156.941101, 39.0], [158.923004, 999.0], [158.957993, 39.0], [160.887207, 20.0], [176.899902, 62.0], [176.929306, 62.0], [179.106598, 21.0], [194.905106, 65.0], [198.954102, 66.0], [200.884796, 44.0], [200.899902, 210.0], [200.945602, 155.0], [200.959595, 88.0], [207.037903, 348.0], [218.895599, 231.0], [218.908203, 346.0], [220.849899, 46.0], [220.863495, 70.0], [220.878693, 185.0], [220.901596, 174.0], [223.028305, 244.0], [238.891495, 361.0], [238.902802, 24.0], [239.068298, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5.alpha.-Androstan-3.alpha.,17.beta.-diol-O-3-.beta.-glucuronic acid (delta mass: 42.015 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_53_T10_NEG:scan:1429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349908", "EXTRACTSCAN": "28369", "SCANS": "28369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9000010000-8e6624861804a821f4fc"}, "peaks": [[55.018002, 121.0], [55.018398, 151.0], [55.0187, 112.0], [57.0331, 93.0], [57.0336, 169.0], [57.034, 232.0], [57.034401, 188.0], [57.034801, 107.0], [59.012501, 86.0], [59.012901, 150.0], [59.013401, 182.0], [59.013802, 132.0], [71.012398, 157.0], [71.012901, 279.0], [71.013496, 372.0], [71.014099, 293.0], [71.014603, 170.0], [72.991402, 91.0], [72.991997, 179.0], [72.992599, 265.0], [72.993202, 245.0], [72.993797, 151.0], [75.007004, 302.0], [75.007599, 641.0], [75.008202, 999.0], [75.008797, 987.0], [75.009399, 632.0], [75.010002, 299.0], [75.010696, 86.0], [85.027702, 270.0], [85.028503, 528.0], [85.029198, 777.0], [85.029999, 696.0], [85.030701, 430.0], [85.031502, 183.0], [99.009102, 75.0], [107.048798, 106.0], [107.049896, 170.0], [107.050903, 178.0], [107.051903, 118.0], [113.022903, 117.0], [113.024101, 192.0], [113.0252, 196.0], [113.026398, 125.0], [509.253815, 225.0], [509.264709, 391.0], [509.275604, 516.0], [509.286499, 411.0], [509.297394, 242.0], [509.308289, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid, 2,4-dihydroxy-, methyl ester (delta mass: 82.0418 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE90:scan:4919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349909", "EXTRACTSCAN": "28370", "SCANS": "28370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mo-9600000000-c0b53d63fa9a43e7e07e"}, "peaks": [[57.720798, 44.0], [63.023602, 350.0], [65.0028, 410.0], [65.0392, 184.0], [67.018501, 184.0], [68.997902, 99.0], [69.034103, 142.0], [74.249702, 50.0], [79.018501, 84.0], [79.9571, 138.0], [80.026703, 70.0], [81.034401, 55.0], [83.819901, 45.0], [84.990501, 116.0], [85.029297, 127.0], [91.018799, 999.0], [93.034401, 96.0], [97.029198, 80.0], [99.925797, 269.0], [100.161003, 50.0], [106.005997, 104.0], [107.013702, 144.0], [108.021599, 198.0], [109.029404, 519.0], [118.6688, 45.0], [119.013802, 168.0], [119.050301, 98.0], [121.029404, 275.0], [123.008698, 167.0], [130.042206, 68.0], [133.029404, 60.0], [134.0009, 104.0], [135.008698, 463.0], [149.995605, 72.0], [155.351395, 54.0], [177.990295, 79.0], [210.283005, 103.0], [210.293503, 60.0], [222.998306, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-HYDROXYBENZOIC ACID (delta mass: 111.9362 Da; putative annotation: N/A; putative formula: HO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_499:scan:8373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349910", "EXTRACTSCAN": "28371", "SCANS": "28371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9400000000-2ddac295cd19a592db4e"}, "peaks": [[51.064899, 27.0], [59.513401, 22.0], [59.8937, 25.0], [60.2686, 22.0], [60.559898, 22.0], [61.182499, 28.0], [62.1022, 22.0], [65.189598, 29.0], [72.5839, 26.0], [73.8592, 23.0], [79.9571, 603.0], [80.965302, 31.0], [81.692001, 25.0], [82.005699, 26.0], [84.9907, 70.0], [91.018898, 71.0], [92.026703, 60.0], [93.0345, 999.0], [94.204201, 30.0], [95.013901, 319.0], [106.917801, 31.0], [108.021698, 345.0], [112.985901, 222.0], [121.029404, 33.0], [131.515594, 30.0], [136.006699, 43.0], [136.016495, 262.0], [137.024597, 162.0], [169.114197, 29.0], [205.159302, 78.0], [219.131195, 27.0], [249.152206, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 118.0272 Da; putative annotation: N/A; putative formula: C5H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_4NEG:scan:3151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349911", "EXTRACTSCAN": "28372", "SCANS": "28372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3915000000-4746e3385e54482a297d"}, "peaks": [[71.014198, 20.0], [75.009102, 27.0], [85.0299, 299.0], [87.009201, 46.0], [89.024902, 22.0], [95.014397, 133.0], [99.0093, 121.0], [103.004303, 34.0], [111.009598, 11.0], [113.025002, 541.0], [115.004402, 33.0], [117.019997, 50.0], [129.020203, 39.0], [134.038101, 93.0], [136.017395, 271.0], [149.061707, 159.0], [151.041, 515.0], [157.015106, 12.0], [175.026001, 111.0], [211.062698, 332.0], [212.003601, 14.0], [327.074585, 92.0], [369.084808, 19.0], [387.0961, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 184.018 Da; putative annotation: N/A; putative formula: C2H9N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_B:scan:520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349912", "EXTRACTSCAN": "28373", "SCANS": "28373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1319000000-f59d321c1823b5857440"}, "peaks": [[85.028, 159.0], [95.012398, 48.0], [113.023102, 466.0], [114.026398, 15.0], [139.019608, 24.0], [194.076202, 25.0], [195.079803, 22.0], [201.020493, 83.0], [243.031494, 16.0], [285.042908, 18.0], [297.042511, 72.0], [358.046906, 76.0], [358.193115, 188.0], [359.043396, 999.0], [359.189789, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 111.1478 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ118:scan:13607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349913", "EXTRACTSCAN": "28374", "SCANS": "28374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4290000000-dbc8b204e6c4b721cc49"}, "peaks": [[83.0112, 100.0], [83.0121, 155.0], [83.013, 162.0], [83.013901, 121.0], [83.014801, 63.0], [91.034698, 58.0], [91.035797, 113.0], [91.036797, 137.0], [91.037903, 112.0], [91.038902, 60.0], [99.989304, 67.0], [99.990501, 127.0], [99.991699, 163.0], [99.992897, 144.0], [99.994102, 83.0], [133.022598, 68.0], [133.024399, 120.0], [133.026306, 151.0], [133.028107, 136.0], [133.029999, 83.0], [141.997803, 68.0], [141.999802, 126.0], [142.001907, 149.0], [142.003906, 121.0], [142.005905, 62.0], [209.141006, 14.0], [209.144608, 165.0], [209.148193, 486.0], [209.151901, 833.0], [209.155502, 999.0], [209.159103, 715.0], [209.162704, 387.0], [209.166397, 111.0], [209.169998, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ACETIC ACID (delta mass: 1047.7292 Da; putative annotation: N/A; putative formula: C53H101N5O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1221.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P22:scan:8789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349914", "EXTRACTSCAN": "28375", "SCANS": "28375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-d87d39b18a4d32096be0"}, "peaks": [[174.050797, 133.0], [363.759705, 133.0], [983.405273, 133.0], [1175.754883, 346.0], [1175.776733, 266.0], [1175.782104, 999.0], [1175.792969, 333.0], [1177.777222, 626.0], [1180.625488, 653.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Procyanidin B2 (delta mass: 3.0165 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090891:PF5_ESI-R5B_MS2_ACN8-22_M1_V10_1-5_01_4309:scan:1234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349915", "EXTRACTSCAN": "28376", "SCANS": "28376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0292720000-26c2c4ea79fbcf6c5e23"}, "peaks": [[125.024902, 370.0], [137.034607, 67.0], [146.079895, 115.0], [187.581802, 69.0], [194.276093, 58.0], [199.961502, 64.0], [205.869293, 92.0], [210.679901, 57.0], [210.898605, 58.0], [218.120102, 60.0], [238.431305, 58.0], [245.074005, 62.0], [257.578796, 74.0], [287.056305, 414.0], [289.070709, 999.0], [290.072601, 191.0], [290.76709, 81.0], [292.395111, 71.0], [294.179596, 57.0], [299.055389, 112.0], [300.058685, 119.0], [317.950012, 81.0], [342.4216, 53.0], [344.209503, 58.0], [356.283203, 53.0], [371.341095, 71.0], [381.093811, 78.0], [385.928894, 62.0], [388.87851, 81.0], [407.079895, 414.0], [408.069885, 204.0], [410.032715, 67.0], [419.208893, 67.0], [425.088593, 540.0], [426.089996, 223.0], [437.822388, 58.0], [451.104309, 216.0], [452.094788, 55.0], [463.580902, 57.0], [486.738403, 60.0], [491.638611, 76.0], [510.470795, 55.0], [514.931702, 57.0], [528.979919, 55.0], [534.50061, 83.0], [559.122681, 64.0], [572.600891, 69.0], [577.130615, 165.0], [578.122192, 97.0], [579.134888, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-3,4-dimethoxybenzoic acid (delta mass: 75.0471 Da; putative annotation: N/A; putative formula: C6H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:4074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349916", "EXTRACTSCAN": "28377", "SCANS": "28377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0490000000-3b22e1f6dde286922139"}, "peaks": [[65.001801, 14.0], [69.741798, 12.0], [109.027901, 10.0], [122.023201, 53.0], [135.043594, 57.0], [142.064697, 17.0], [143.048904, 11.0], [165.054794, 16.0], [170.059998, 88.0], [171.0439, 112.0], [181.051498, 17.0], [197.047394, 79.0], [198.054993, 303.0], [212.070404, 26.0], [213.078506, 150.0], [216.065903, 129.0], [226.086304, 41.0], [228.066803, 30.0], [228.101807, 58.0], [242.045197, 54.0], [257.068909, 189.0], [272.092712, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 330.1681 Da; putative annotation: N/A; putative formula: C19H27N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349917", "EXTRACTSCAN": "28378", "SCANS": "28378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4910100000-1fb678aa838c60ac243d"}, "peaks": [[50.875702, 24.0], [51.615799, 21.0], [55.133499, 25.0], [56.7766, 27.0], [57.766399, 25.0], [58.004799, 35.0], [59.0126, 193.0], [60.258499, 24.0], [60.680199, 32.0], [63.735001, 26.0], [64.149597, 25.0], [71.012398, 235.0], [77.330704, 29.0], [83.049004, 28.0], [85.028198, 89.0], [87.007599, 29.0], [89.023201, 265.0], [101.023201, 133.0], [113.023102, 113.0], [119.033897, 139.0], [133.0495, 68.0], [140.309998, 29.0], [141.127304, 48.0], [151.060394, 192.0], [159.510498, 39.0], [161.023804, 70.0], [171.137695, 177.0], [175.060394, 38.0], [179.056396, 37.0], [185.117401, 999.0], [185.133698, 59.0], [186.121002, 92.0], [199.133194, 313.0], [200.137497, 39.0], [209.117493, 71.0], [227.127899, 221.0], [228.132004, 40.0], [295.103394, 176.0], [313.113708, 177.0], [413.142487, 52.0], [448.524414, 39.0], [481.230713, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 187.0262 Da; putative annotation: N/A; putative formula: C4H6N5O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P5_H1-H12_NEG:scan:4241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349918", "EXTRACTSCAN": "28379", "SCANS": "28379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0910000000-d47b1318a64aa5379fa3"}, "peaks": [[50.369301, 30.0], [71.280197, 26.0], [82.003998, 26.0], [82.812202, 25.0], [86.004799, 36.0], [96.084297, 30.0], [96.681702, 26.0], [115.813499, 26.0], [116.050003, 752.0], [132.0448, 394.0], [144.0448, 999.0], [145.049103, 125.0], [146.061203, 58.0], [149.287292, 30.0], [173.521301, 256.0], [233.108902, 127.0], [243.093704, 140.0], [257.394501, 32.0], [261.103088, 79.0], [271.088715, 54.0], [288.185608, 26.0], [310.016602, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 579.487 Da; putative annotation: N/A; putative formula: C36H61N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "758.543000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H6_neg1_BR1:scan:7009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349919", "EXTRACTSCAN": "28380", "SCANS": "28380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4300020900-0318f0ea7e8ff7e837c9"}, "peaks": [[59.012402, 79.0], [59.164799, 13.0], [70.381203, 89.0], [71.012299, 56.0], [73.028198, 10.0], [74.063004, 11.0], [79.168098, 21.0], [79.173302, 56.0], [89.023003, 176.0], [98.991096, 12.0], [101.023003, 67.0], [113.023102, 52.0], [119.033501, 116.0], [131.034302, 17.0], [143.033493, 31.0], [149.044205, 16.0], [161.044601, 33.0], [167.833405, 12.0], [179.055496, 80.0], [253.217407, 53.0], [271.2276, 34.0], [296.260712, 11.0], [379.413696, 12.0], [516.48938, 13.0], [532.475525, 197.0], [550.484192, 83.0], [654.860596, 13.0], [668.253601, 13.0], [712.537476, 999.0], [758.49823, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 424.3554 Da; putative annotation: N/A; putative formula: C26H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:2488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349920", "EXTRACTSCAN": "28381", "SCANS": "28381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-3932000000-148c8ecc4f7d698ba2f4"}, "peaks": [[58.004601, 13.0], [59.012501, 246.0], [68.697502, 19.0], [71.012497, 103.0], [72.991798, 20.0], [73.027901, 46.0], [85.027802, 49.0], [89.023003, 168.0], [101.023003, 128.0], [103.038696, 156.0], [104.211502, 10.0], [119.0336, 58.0], [127.0383, 16.0], [145.050201, 16.0], [163.059799, 130.0], [197.153793, 999.0], [215.164307, 20.0], [225.185303, 579.0], [241.989304, 10.0], [243.196503, 50.0], [361.223389, 329.0], [389.254303, 163.0], [423.346985, 104.0], [587.417114, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 272.1258 Da; putative annotation: N/A; putative formula: C13H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-NEB24c:scan:6847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349921", "EXTRACTSCAN": "28382", "SCANS": "28382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9210100000-03635ea7d8e52d8a6df8"}, "peaks": [[57.033001, 43.0], [59.012199, 999.0], [71.012199, 220.0], [72.991402, 12.0], [73.027802, 75.0], [83.012299, 27.0], [85.027802, 332.0], [87.007103, 104.0], [89.022797, 47.0], [95.012398, 19.0], [96.958504, 82.0], [97.028, 14.0], [99.007202, 43.0], [101.022697, 144.0], [111.007202, 121.0], [113.022903, 131.0], [125.022797, 33.0], [129.017807, 36.0], [131.033493, 27.0], [143.033295, 15.0], [161.044403, 71.0], [185.037201, 15.0], [215.055298, 24.0], [233.066696, 12.0], [259.154999, 13.0], [277.165588, 230.0], [391.196594, 54.0], [409.207794, 102.0], [451.164093, 178.0], [451.217987, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 104.0258 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:10511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349922", "EXTRACTSCAN": "28383", "SCANS": "28383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2491100000-6d0e14dc33611e4f546f"}, "peaks": [[50.546299, 41.0], [50.982601, 42.0], [51.202301, 52.0], [52.923302, 53.0], [54.960999, 44.0], [57.447899, 52.0], [66.6092, 55.0], [66.873199, 50.0], [69.4505, 49.0], [73.475403, 54.0], [94.358803, 52.0], [100.538002, 53.0], [100.910599, 53.0], [121.029297, 60.0], [122.401604, 55.0], [123.564102, 59.0], [125.438904, 52.0], [132.359802, 67.0], [136.049103, 55.0], [138.279404, 52.0], [147.045105, 155.0], [179.659302, 56.0], [190.334702, 62.0], [190.486893, 61.0], [206.130707, 63.0], [219.162598, 54.0], [223.076096, 118.0], [225.056305, 127.0], [260.34729, 56.0], [269.081604, 999.0], [270.085907, 165.0], [283.09729, 195.0], [294.775787, 62.0], [302.039398, 73.0], [318.768005, 61.0], [341.501709, 60.0], [374.18869, 69.0], [378.657013, 62.0], [449.160706, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 159.8179 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.863000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349923", "EXTRACTSCAN": "28384", "SCANS": "28384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-8912000000-136f99f7f684019c18c9"}, "peaks": [[59.012901, 636.0], [61.987499, 114.0], [71.012901, 373.0], [72.992302, 88.0], [75.007797, 458.0], [85.028397, 206.0], [86.858902, 78.0], [87.007797, 169.0], [89.023499, 780.0], [89.232101, 97.0], [97.028397, 362.0], [99.007797, 100.0], [101.023399, 184.0], [113.0233, 259.0], [129.018295, 261.0], [131.0345, 103.0], [133.428894, 78.0], [136.067703, 71.0], [141.0186, 185.0], [141.704605, 75.0], [146.081299, 236.0], [146.937897, 278.0], [146.9599, 183.0], [150.953003, 144.0], [174.877808, 231.0], [174.955505, 579.0], [177.040298, 130.0], [178.948105, 498.0], [218.868896, 306.0], [249.061707, 104.0], [309.082489, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 40.032 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349924", "EXTRACTSCAN": "28385", "SCANS": "28385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9610010000-d1a9aa274b93672d2570"}, "peaks": [[57.033401, 170.0], [59.012798, 680.0], [71.012901, 453.0], [72.992203, 323.0], [73.028397, 146.0], [75.007599, 159.0], [82.527603, 78.0], [83.012901, 135.0], [85.028503, 701.0], [87.007797, 134.0], [89.023399, 332.0], [93.926102, 72.0], [95.013, 154.0], [97.028603, 133.0], [99.008003, 211.0], [101.023399, 537.0], [102.572701, 77.0], [109.028397, 80.0], [111.008202, 82.0], [112.985802, 72.0], [113.023399, 999.0], [115.039703, 92.0], [119.034599, 124.0], [123.044197, 103.0], [128.034195, 234.0], [129.018707, 204.0], [135.679794, 78.0], [143.033798, 120.0], [162.839203, 80.0], [221.050095, 406.0], [249.061203, 259.0], [543.19281, 489.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 148.1179 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No3_EtOH_64_1_747_sub:scan:3576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349925", "EXTRACTSCAN": "28386", "SCANS": "28386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1940000000-cc46f2150f6d189dbf7e"}, "peaks": [[65.004204, 127.0], [75.487297, 107.0], [103.045502, 180.0], [121.030296, 999.0], [122.032997, 210.0], [137.078705, 104.0], [153.977295, 164.0], [247.167404, 120.0], [262.040802, 130.0], [275.181213, 190.0], [277.151215, 134.0], [278.215302, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 429.3088 Da; putative annotation: N/A; putative formula: C23H43NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349926", "EXTRACTSCAN": "28387", "SCANS": "28387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldr-9500030000-037305e59867d7895c40"}, "peaks": [[51.134399, 65.0], [52.804298, 59.0], [55.018101, 72.0], [57.033901, 66.0], [59.010399, 106.0], [59.013199, 681.0], [59.381901, 59.0], [67.409302, 74.0], [71.013298, 396.0], [72.721397, 57.0], [73.028999, 94.0], [82.179604, 65.0], [85.028999, 228.0], [85.255302, 71.0], [89.024101, 315.0], [97.166901, 66.0], [101.0243, 602.0], [113.024597, 171.0], [113.122704, 89.0], [116.797401, 66.0], [119.0345, 157.0], [123.608498, 74.0], [137.603195, 76.0], [161.045197, 108.0], [162.501099, 73.0], [214.779999, 80.0], [230.085297, 76.0], [239.6297, 108.0], [479.089996, 78.0], [565.358276, 999.0], [595.15863, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 50.0517 Da; putative annotation: N/A; putative formula: C5H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:10162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349927", "EXTRACTSCAN": "28388", "SCANS": "28388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-4092040000-d6538d487abbcc10dca9"}, "peaks": [[57.9263, 51.0], [69.1539, 290.0], [69.158096, 96.0], [78.048203, 37.0], [78.957298, 88.0], [91.017502, 51.0], [94.907501, 42.0], [96.776497, 75.0], [96.7827, 100.0], [109.237297, 42.0], [156.859406, 46.0], [190.998993, 56.0], [202.997299, 78.0], [205.013306, 405.0], [207.028793, 999.0], [227.201004, 69.0], [281.249695, 48.0], [321.192291, 43.0], [385.200104, 459.0], [453.262604, 102.0], [521.327515, 796.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 100.0888 Da; putative annotation: N/A; putative formula: C6H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3B_neg:scan:1753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349928", "EXTRACTSCAN": "28389", "SCANS": "28389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2490000000-127b6aa4b4a16a9ca73b"}, "peaks": [[57.033501, 164.0], [59.012798, 223.0], [69.0336, 126.0], [71.049202, 82.0], [73.028503, 114.0], [83.049301, 110.0], [85.028603, 83.0], [85.064796, 52.0], [93.033699, 53.0], [95.049004, 48.0], [97.064697, 63.0], [99.044197, 47.0], [109.065002, 65.0], [111.080299, 69.0], [119.049202, 172.0], [123.080704, 73.0], [125.059799, 87.0], [125.096199, 52.0], [135.080093, 46.0], [137.059601, 54.0], [137.096298, 91.0], [139.0755, 65.0], [141.091202, 159.0], [149.023605, 171.0], [151.112106, 86.0], [153.091095, 59.0], [163.112305, 124.0], [166.979797, 64.0], [177.128006, 58.0], [179.106995, 96.0], [179.143295, 196.0], [181.123001, 219.0], [183.080704, 54.0], [205.122894, 228.0], [205.157196, 44.0], [207.104202, 70.0], [207.138702, 233.0], [223.097305, 93.0], [223.133804, 640.0], [224.137299, 102.0], [225.057495, 96.0], [225.091507, 60.0], [225.1129, 100.0], [225.1492, 311.0], [226.153595, 45.0], [249.113007, 88.0], [251.128799, 132.0], [254.057999, 62.0], [267.12381, 999.0], [267.160004, 495.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aphyllic Acid (delta mass: 42.0057 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_18.146:scan:3596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349929", "EXTRACTSCAN": "28390", "SCANS": "28390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-8914000000-c6ffefb89d821637b410"}, "peaks": [[59.014099, 158.0], [61.0173, 30.0], [61.988998, 150.0], [75.010101, 61.0], [79.957802, 203.0], [83.025597, 29.0], [84.027702, 51.0], [85.002899, 28.0], [89.024696, 52.0], [95.955498, 36.0], [96.960197, 999.0], [98.939903, 66.0], [98.953598, 24.0], [102.956497, 67.0], [108.018097, 21.0], [109.023499, 23.0], [122.906998, 100.0], [123.959198, 32.0], [127.000298, 23.0], [128.009598, 587.0], [135.021606, 19.0], [138.025101, 20.0], [138.982605, 94.0], [139.0224, 41.0], [141.015305, 49.0], [143.026901, 68.0], [143.989807, 41.0], [144.037292, 21.0], [157.009903, 28.0], [157.057495, 22.0], [166.051498, 23.0], [171.1371, 41.0], [178.003998, 22.0], [182.894104, 24.0], [182.9711, 150.0], [199.170593, 510.0], [200.1745, 47.0], [207.069, 48.0], [222.068695, 23.0], [225.093506, 20.0], [225.179504, 47.0], [225.906403, 27.0], [239.092697, 40.0], [239.207993, 34.0], [247.164001, 42.0], [249.149399, 39.0], [289.231812, 19.0], [307.145111, 53.0], [307.193298, 770.0], [307.263214, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 596.3577 Da; putative annotation: N/A; putative formula: C26H56N6O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.393000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:7796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349930", "EXTRACTSCAN": "28391", "SCANS": "28391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9800100400-886126f2f2fa4e1570b0"}, "peaks": [[57.0336, 41.0], [59.012901, 262.0], [60.2812, 22.0], [67.610901, 25.0], [69.091904, 21.0], [69.611603, 22.0], [71.013, 351.0], [72.992203, 100.0], [73.028603, 71.0], [75.007896, 443.0], [83.012901, 68.0], [85.028603, 348.0], [86.6436, 24.0], [87.008003, 119.0], [89.023499, 80.0], [95.013, 54.0], [99.007896, 179.0], [101.023598, 231.0], [103.002899, 30.0], [111.008003, 79.0], [113.023598, 584.0], [115.002998, 67.0], [115.039299, 24.0], [115.0756, 60.0], [117.018303, 21.0], [119.034203, 43.0], [127.039398, 50.0], [131.033997, 48.0], [133.141693, 22.0], [136.562698, 22.0], [141.018494, 54.0], [143.034103, 38.0], [145.050095, 42.0], [146.960693, 134.0], [157.013504, 59.0], [159.029297, 42.0], [161.044998, 72.0], [173.0448, 39.0], [174.955704, 292.0], [175.024307, 91.0], [193.035004, 60.0], [235.046005, 33.0], [283.92749, 24.0], [303.501312, 28.0], [306.533997, 23.0], [499.131195, 301.0], [629.145996, 21.0], [661.02179, 22.0], [734.358887, 25.0], [789.392822, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 526.1084 Da; putative annotation: N/A; putative formula: C22H18N6O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349931", "EXTRACTSCAN": "28392", "SCANS": "28392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tu-8913000000-561a7f638590b6da9eef"}, "peaks": [[58.004601, 71.0], [59.012402, 725.0], [63.1628, 51.0], [69.033501, 66.0], [71.012398, 923.0], [73.028, 143.0], [84.0205, 70.0], [85.028198, 202.0], [87.007698, 76.0], [89.023003, 999.0], [91.865303, 114.0], [95.012604, 68.0], [97.028297, 143.0], [99.007301, 223.0], [101.023201, 265.0], [112.984901, 70.0], [113.023201, 345.0], [115.038902, 98.0], [116.931602, 54.0], [125.023102, 775.0], [126.030899, 86.0], [131.033798, 79.0], [137.021194, 57.0], [141.0159, 857.0], [143.033997, 159.0], [153.0159, 558.0], [165.015701, 423.0], [167.031799, 227.0], [187.911697, 55.0], [191.055603, 56.0], [213.037506, 176.0], [215.056, 59.0], [226.041107, 55.0], [233.065903, 263.0], [248.348099, 60.0], [255.048599, 75.0], [257.063599, 88.0], [267.523895, 59.0], [293.088593, 83.0], [313.070404, 93.0], [315.069702, 437.0], [320.030304, 214.0], [335.053497, 540.0], [352.020111, 60.0], [397.105286, 63.0], [399.691803, 58.0], [439.409912, 64.0], [502.371613, 53.0], [552.8078, 56.0], [629.154114, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 535.4967 Da; putative annotation: N/A; putative formula: C34H65NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "710.521000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:6577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349932", "EXTRACTSCAN": "28393", "SCANS": "28393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9600000200-179cdd6441f14f7c8962"}, "peaks": [[50.5345, 53.0], [51.128101, 53.0], [57.034599, 76.0], [59.013901, 120.0], [71.013901, 640.0], [76.288803, 56.0], [85.029503, 678.0], [87.008797, 220.0], [87.642197, 55.0], [100.704201, 50.0], [113.024498, 999.0], [123.603699, 55.0], [125.647202, 57.0], [127.406601, 49.0], [131.035294, 61.0], [149.248901, 48.0], [184.905807, 48.0], [489.56311, 80.0], [534.492371, 106.0], [710.518677, 584.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 156.0782 Da; putative annotation: N/A; putative formula: C8H12O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:3359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349933", "EXTRACTSCAN": "28394", "SCANS": "28394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9300000000-5c5d3f644aa0aba1c60f"}, "peaks": [[55.018101, 106.0], [57.0341, 68.0], [58.005299, 84.0], [59.013302, 291.0], [71.013298, 999.0], [71.0494, 34.0], [71.332703, 36.0], [72.992699, 105.0], [73.025597, 30.0], [73.028999, 191.0], [75.413498, 36.0], [83.013496, 209.0], [85.029198, 473.0], [86.001099, 49.0], [87.008598, 50.0], [89.024399, 179.0], [89.432503, 39.0], [93.746902, 33.0], [95.013603, 36.0], [97.029297, 44.0], [99.008904, 136.0], [101.024399, 794.0], [113.024399, 272.0], [119.034798, 55.0], [120.540298, 32.0], [161.045593, 199.0], [247.667297, 35.0], [275.150299, 221.0], [284.945892, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-6-Hydroxy-3-(1H-imidazol-5-ylmethylidene)-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione (delta mass: 184.0738 Da; putative annotation: N/A; putative formula: C9H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:1587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349934", "EXTRACTSCAN": "28395", "SCANS": "28395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2957100000-afefd79461b96dfc685b"}, "peaks": [[61.534401, 50.0], [63.197102, 56.0], [65.163696, 54.0], [82.902, 53.0], [90.665497, 62.0], [102.963997, 51.0], [117.859299, 57.0], [130.541595, 52.0], [177.041107, 999.0], [203.150299, 51.0], [217.649994, 43.0], [222.207794, 76.0], [222.228699, 105.0], [243.707993, 58.0], [275.081787, 76.0], [276.088898, 202.0], [279.467407, 50.0], [304.083099, 366.0], [332.076599, 322.0], [363.09671, 91.0], [373.158813, 71.0], [384.141815, 83.0], [432.165985, 136.0], [589.031677, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 493.3907 Da; putative annotation: N/A; putative formula: C33H51NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "672.447000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:5810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349935", "EXTRACTSCAN": "28396", "SCANS": "28396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n2i-8694114000-aa0a0b04b78034e25985"}, "peaks": [[59.0126, 422.0], [71.012604, 304.0], [73.028297, 106.0], [78.957802, 121.0], [79.9562, 36.0], [80.963799, 146.0], [85.028198, 84.0], [89.023102, 298.0], [97.028198, 54.0], [101.023102, 261.0], [102.945801, 52.0], [112.039101, 89.0], [113.023201, 158.0], [119.0336, 84.0], [121.395599, 30.0], [132.697998, 28.0], [136.039307, 34.0], [142.0495, 49.0], [152.9944, 39.0], [154.0495, 241.0], [161.044205, 86.0], [179.054993, 73.0], [202.071198, 45.0], [216.190002, 57.0], [241.2164, 94.0], [255.231598, 210.0], [261.722198, 30.0], [266.247803, 999.0], [267.251404, 85.0], [280.263794, 139.0], [306.240204, 109.0], [309.315399, 44.0], [333.209686, 28.0], [342.240204, 28.0], [347.223999, 68.0], [350.235413, 253.0], [351.237915, 47.0], [355.32019, 32.0], [362.235413, 88.0], [364.125092, 40.0], [364.252289, 49.0], [370.203888, 47.0], [410.363007, 130.0], [411.364288, 61.0], [588.4646, 309.0], [610.445679, 541.0], [611.449585, 78.0], [640.459412, 52.0], [672.425171, 56.0], [672.487976, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Carboxybenzeneboronic acid (delta mass: 92.0415 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:2458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349936", "EXTRACTSCAN": "28397", "SCANS": "28397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-1970000000-a88251387470fb1ff800"}, "peaks": [[59.013901, 18.0], [82.0298, 209.0], [84.045502, 81.0], [102.056099, 30.0], [109.040703, 71.0], [109.077202, 50.0], [110.025002, 24.0], [112.040497, 15.0], [113.072098, 88.0], [127.0513, 185.0], [128.030594, 15.0], [128.035294, 999.0], [141.066895, 15.0], [146.045898, 28.0], [151.087906, 16.0], [153.067001, 11.0], [169.098297, 166.0], [195.077606, 88.0], [213.088104, 175.0], [239.067398, 603.0], [257.064209, 10.0], [257.077911, 705.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 737.6544 Da; putative annotation: N/A; putative formula: C45H87NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "916.711000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K8_neg1_BR1:scan:13668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349937", "EXTRACTSCAN": "28398", "SCANS": "28398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3500300090-1beb48877b4f2c8f940c"}, "peaks": [[70.759697, 22.0], [70.763702, 15.0], [71.012398, 73.0], [87.007301, 11.0], [89.022903, 215.0], [96.741402, 16.0], [96.748199, 57.0], [101.023003, 104.0], [113.023003, 74.0], [119.033699, 151.0], [131.033997, 18.0], [143.034103, 41.0], [149.045303, 17.0], [161.044495, 36.0], [179.055298, 131.0], [411.38501, 41.0], [466.426392, 318.0], [690.644287, 52.0], [708.651794, 44.0], [870.704529, 999.0], [871.717285, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 299.1808 Da; putative annotation: N/A; putative formula: C19H26NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T2-3-E130_IR002_144:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349938", "EXTRACTSCAN": "28399", "SCANS": "28399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9200000000-64b4b024b15743b88bba"}, "peaks": [[53.419201, 119.0], [59.012199, 999.0], [61.9865, 184.0], [64.151802, 112.0], [67.567596, 119.0], [67.637497, 121.0], [69.535698, 103.0], [71.012199, 943.0], [73.027603, 187.0], [75.164597, 117.0], [77.566704, 101.0], [84.007202, 131.0], [88.834396, 115.0], [89.022499, 201.0], [100.167801, 112.0], [101.022301, 268.0], [103.753601, 114.0], [108.247299, 107.0], [113.022598, 127.0], [113.917, 147.0], [164.797302, 132.0], [171.130707, 134.0], [231.906494, 170.0], [316.187012, 129.0], [340.200714, 136.0], [448.225098, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 599.3846 Da; putative annotation: N/A; putative formula: C37H45N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "780.456000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349939", "EXTRACTSCAN": "28400", "SCANS": "28400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9800000700-2053ef4a3afe4710d211"}, "peaks": [[58.005001, 20.0], [59.012699, 299.0], [68.966003, 16.0], [71.012703, 266.0], [72.991898, 25.0], [73.028397, 47.0], [73.377998, 19.0], [85.028198, 42.0], [87.007599, 20.0], [89.023201, 436.0], [95.361, 17.0], [97.006302, 31.0], [101.023399, 294.0], [103.038803, 65.0], [113.023499, 150.0], [119.033997, 269.0], [131.033997, 55.0], [143.033798, 104.0], [161.044098, 44.0], [163.060394, 100.0], [179.056, 46.0], [194.314697, 17.0], [205.070999, 103.0], [206.391602, 18.0], [338.092896, 17.0], [345.195099, 17.0], [583.148682, 21.0], [734.450012, 999.0], [780.449829, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 532.3254 Da; putative annotation: N/A; putative formula: C24H52N6O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample12_1295_Pellet_1_3LNEG:scan:4274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349940", "EXTRACTSCAN": "28401", "SCANS": "28401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9882100000-0ff788dd70e16008d033"}, "peaks": [[51.532902, 91.0], [52.8461, 88.0], [55.314201, 82.0], [58.569901, 101.0], [59.012699, 344.0], [71.012802, 155.0], [89.023201, 298.0], [90.365501, 107.0], [101.0233, 256.0], [113.024498, 88.0], [118.707703, 90.0], [119.034302, 140.0], [125.023499, 176.0], [130.713501, 96.0], [137.945694, 79.0], [143.0345, 95.0], [161.046204, 107.0], [224.803802, 133.0], [267.232605, 999.0], [281.500214, 105.0], [397.136505, 351.0], [415.144592, 232.0], [523.789124, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 316.1313 Da; putative annotation: N/A; putative formula: C18H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349941", "EXTRACTSCAN": "28402", "SCANS": "28402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-8920010000-7ae80bc1f04690dfc8f8"}, "peaks": [[57.0336, 186.0], [57.924198, 135.0], [59.012901, 623.0], [71.012802, 317.0], [72.992104, 653.0], [73.028297, 441.0], [75.007797, 341.0], [85.028603, 354.0], [87.007797, 475.0], [93.739502, 145.0], [95.0494, 204.0], [97.028198, 219.0], [99.007698, 163.0], [99.044098, 211.0], [101.022903, 163.0], [111.043999, 329.0], [112.039597, 162.0], [112.984802, 249.0], [113.069603, 130.0], [116.927597, 367.0], [117.7649, 130.0], [121.065002, 200.0], [121.403603, 135.0], [123.044197, 385.0], [125.023697, 143.0], [125.060898, 141.0], [127.039001, 195.0], [135.043503, 163.0], [137.060196, 246.0], [139.039001, 173.0], [147.080307, 207.0], [165.054993, 207.0], [177.056107, 210.0], [177.091507, 148.0], [188.069199, 151.0], [191.070404, 188.0], [196.059799, 146.0], [201.093201, 152.0], [213.091507, 129.0], [223.549301, 138.0], [225.955902, 196.0], [239.108994, 135.0], [253.126999, 150.0], [267.104706, 137.0], [315.126099, 161.0], [323.019104, 137.0], [365.807892, 162.0], [415.145294, 229.0], [433.151215, 161.0], [509.181213, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 340.1521 Da; putative annotation: N/A; putative formula: C17H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349942", "EXTRACTSCAN": "28403", "SCANS": "28403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05a9-3900000000-edad927c00f18a242fdd"}, "peaks": [[59.0098, 60.0], [59.012501, 811.0], [71.012398, 538.0], [72.991699, 219.0], [73.028099, 198.0], [81.032997, 75.0], [83.012299, 62.0], [85.027901, 167.0], [86.966698, 52.0], [89.023003, 436.0], [91.798401, 70.0], [93.033096, 48.0], [97.028297, 91.0], [99.043297, 46.0], [101.018097, 43.0], [101.023102, 489.0], [103.038696, 297.0], [109.028, 88.0], [113.023102, 120.0], [119.033401, 155.0], [119.048798, 101.0], [121.028397, 62.0], [123.043999, 69.0], [125.023201, 260.0], [130.085999, 999.0], [131.089401, 193.0], [133.028595, 85.0], [134.036102, 83.0], [135.0439, 960.0], [136.046997, 58.0], [137.023407, 145.0], [145.028305, 93.0], [147.044006, 57.0], [149.059402, 43.0], [149.095993, 631.0], [161.023605, 384.0], [163.039001, 97.0], [163.060501, 113.0], [167.034302, 46.0], [172.097107, 424.0], [173.100296, 85.0], [175.0392, 73.0], [179.033997, 347.0], [191.054001, 47.0], [193.049606, 412.0], [197.044907, 69.0], [247.082703, 119.0], [284.032806, 67.0], [360.662201, 46.0], [408.403015, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid, 2-[(2-bromophenyl)methoxy]- (delta mass: 40.1889 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_32b_NEG:scan:3364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349943", "EXTRACTSCAN": "28404", "SCANS": "28404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pba-7179000000-7a92ceeff882316a32d4"}, "peaks": [[51.678398, 24.0], [52.479801, 25.0], [57.033401, 48.0], [57.445099, 23.0], [59.0126, 69.0], [64.014297, 32.0], [73.028297, 46.0], [76.965202, 31.0], [78.9179, 638.0], [78.958099, 101.0], [79.956299, 82.0], [80.915802, 566.0], [80.920998, 34.0], [80.964104, 65.0], [92.504303, 27.0], [96.959297, 115.0], [97.064796, 80.0], [126.114601, 27.0], [126.904297, 31.0], [137.096405, 220.0], [189.091904, 34.0], [225.162598, 59.0], [240.151398, 66.0], [241.160599, 64.0], [255.175507, 525.0], [257.159393, 65.0], [257.19101, 669.0], [257.22049, 53.0], [265.09201, 35.0], [265.146698, 31.0], [273.185608, 77.0], [280.9841, 102.0], [283.170105, 125.0], [284.977112, 60.0], [299.165894, 162.0], [301.143188, 62.0], [301.181396, 999.0], [301.215607, 56.0], [304.984985, 67.0], [309.117401, 55.0], [309.153992, 142.0], [327.159698, 63.0], [344.759888, 226.0], [344.974487, 54.0], [345.055115, 41.0], [345.095795, 56.0], [345.136108, 66.0], [345.171509, 541.0], [345.209686, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Formyl-2-hydroxybenzoic acid (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:1569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349944", "EXTRACTSCAN": "28405", "SCANS": "28405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-6900000000-f46dc6addf27a1f80531"}, "peaks": [[50.969002, 55.0], [51.9058, 61.0], [71.296997, 54.0], [72.991699, 460.0], [78.957703, 406.0], [80.963699, 88.0], [88.924202, 63.0], [89.022797, 71.0], [91.801498, 75.0], [93.033203, 803.0], [94.037003, 82.0], [102.350304, 71.0], [109.028297, 452.0], [119.049202, 83.0], [121.028297, 999.0], [121.560204, 66.0], [121.752403, 83.0], [122.036499, 127.0], [123.045097, 63.0], [130.525894, 63.0], [135.043701, 81.0], [136.931107, 191.0], [136.984695, 73.0], [137.022797, 138.0], [145.007202, 112.0], [149.024094, 65.0], [154.026001, 115.0], [164.925995, 205.0], [165.018707, 76.0], [168.705704, 67.0], [176.616501, 73.0], [195.6073, 66.0], [209.006195, 72.0], [209.047104, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 106.0914 Da; putative annotation: N/A; putative formula: C7H10N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Nov_m12:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349945", "EXTRACTSCAN": "28406", "SCANS": "28406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vj-7911000000-ab20dfb186e5c7f64a0c"}, "peaks": [[59.008701, 48.0], [71.008499, 107.0], [73.035698, 281.0], [78.954803, 999.0], [79.953102, 109.0], [80.961403, 102.0], [85.026299, 52.0], [87.005997, 40.0], [87.053596, 46.0], [88.037697, 57.0], [89.0215, 125.0], [96.959297, 121.0], [96.968597, 683.0], [102.055199, 40.0], [108.019402, 50.0], [110.023697, 42.0], [110.035004, 99.0], [110.984299, 170.0], [111.019203, 52.0], [112.984901, 48.0], [113.034698, 95.0], [113.071198, 120.0], [124.0065, 448.0], [124.999901, 120.0], [125.034897, 43.0], [128.0345, 193.0], [130.086502, 40.0], [133.014496, 51.0], [135.030304, 103.0], [146.044998, 62.0], [148.042999, 169.0], [150.041306, 139.0], [151.025299, 393.0], [157.061096, 54.0], [161.074799, 102.0], [167.020203, 222.0], [170.092697, 105.0], [173.007996, 76.0], [181.965805, 85.0], [185.021896, 64.0], [195.0056, 77.0], [199.037399, 237.0], [205.065201, 51.0], [218.096497, 154.0], [251.078796, 86.0], [259.023804, 39.0], [275.118591, 82.0], [282.084015, 91.0], [283.066406, 122.0], [319.108704, 623.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 53.9741 Da; putative annotation: N/A; putative formula: C2H-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:7662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349946", "EXTRACTSCAN": "28407", "SCANS": "28407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1910000000-05a920a952cd0dde7fb4"}, "peaks": [[53.073799, 38.0], [54.991402, 35.0], [56.1096, 48.0], [69.748001, 42.0], [75.119598, 40.0], [83.000999, 40.0], [87.858101, 42.0], [88.192398, 44.0], [93.2164, 54.0], [93.794899, 44.0], [105.034401, 156.0], [116.616798, 52.0], [118.799599, 43.0], [121.029503, 66.0], [128.6492, 43.0], [131.635605, 45.0], [133.029495, 73.0], [135.009003, 89.0], [136.812195, 50.0], [145.744904, 51.0], [148.932297, 47.0], [149.024399, 116.0], [152.978897, 68.0], [153.055298, 61.0], [177.019302, 999.0], [178.022598, 67.0], [178.087296, 64.0], [179.035202, 111.0], [215.244705, 51.0], [221.009399, 181.0], [221.046707, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-methoxybenzoic acid (delta mass: 1.9835 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "168.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL58:scan:1032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349947", "EXTRACTSCAN": "28408", "SCANS": "28408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-1900000000-91d312c50509ca21faee"}, "peaks": [[66.035004, 27.0], [78.918404, 12.0], [79.019096, 59.0], [79.958, 225.0], [80.051804, 66.0], [92.050499, 69.0], [93.0271, 74.0], [94.031097, 20.0], [95.953598, 68.0], [96.960403, 229.0], [106.027, 101.0], [107.037804, 352.0], [108.045502, 960.0], [120.0467, 80.0], [121.054001, 492.0], [122.025398, 27.0], [122.034401, 23.0], [122.060699, 999.0], [123.0308, 15.0], [135.031906, 37.0], [136.038696, 33.0], [138.056396, 349.0], [141.046799, 25.0], [148.040497, 34.0], [150.056107, 607.0], [166.049194, 148.0], [168.004898, 18.0], [168.033493, 109.0], [168.062897, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Deacylgymnemic acid (delta mass: 700.2428 Da; putative annotation: N/A; putative formula: C34H36N8O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1381.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_4:scan:1801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349948", "EXTRACTSCAN": "28409", "SCANS": "28409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9400000000-f4f2e6a54d3b1c37db85"}, "peaks": [[57.0331, 117.0], [59.012501, 208.0], [62.8265, 57.0], [64.587799, 64.0], [65.491402, 65.0], [71.012398, 257.0], [72.991699, 122.0], [75.007301, 767.0], [78.716202, 55.0], [80.864403, 59.0], [85.028099, 999.0], [87.007202, 87.0], [89.023201, 226.0], [95.0121, 94.0], [99.007401, 214.0], [99.104202, 64.0], [113.023102, 832.0], [116.010101, 92.0], [117.017899, 85.0], [127.038597, 89.0], [131.033707, 117.0], [135.371307, 66.0], [149.043793, 67.0], [154.182602, 69.0], [161.044205, 81.0], [174.790802, 64.0], [179.717896, 73.0], [185.557495, 62.0], [263.805786, 63.0], [311.7854, 70.0], [329.062103, 64.0], [337.116211, 93.0], [353.1091, 89.0], [663.368713, 80.0], [1065.917969, 89.0], [1128.932617, 87.0], [1272.760742, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 356.1266 Da; putative annotation: N/A; putative formula: C12H26N2O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098400_n:scan:985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349949", "EXTRACTSCAN": "28410", "SCANS": "28410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9520000000-6d5cfdbfb2a5765d3d8c"}, "peaks": [[54.866699, 91.0], [55.017502, 96.0], [59.012501, 999.0], [71.012199, 346.0], [73.027901, 97.0], [74.9842, 97.0], [78.957603, 139.0], [85.027901, 249.0], [89.022903, 328.0], [90.723701, 107.0], [101.023102, 183.0], [125.023697, 121.0], [131.034195, 155.0], [168.041107, 184.0], [171.065506, 359.0], [178.441498, 118.0], [183.066101, 145.0], [189.076706, 177.0], [191.053604, 104.0], [251.361404, 122.0], [275.078094, 418.0], [280.3591, 115.0], [321.747314, 130.0], [339.052002, 117.0], [401.930695, 120.0], [565.195618, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HYDROQUINIDINE (delta mass: 298.1543 Da; putative annotation: N/A; putative formula: C15H18N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349950", "EXTRACTSCAN": "28411", "SCANS": "28411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0914000000-75c2a3a7af25a719caa1"}, "peaks": [[79.9571, 86.0], [119.0504, 143.0], [170.004196, 16.0], [183.011993, 999.0], [184.0177, 108.0], [197.028397, 65.0], [216.010193, 39.0], [297.153107, 110.0], [311.168915, 508.0], [312.172302, 85.0], [325.183899, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 19.0646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:3308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349951", "EXTRACTSCAN": "28412", "SCANS": "28412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9700000000-60f94145691c0b01bb90"}, "peaks": [[53.319, 76.0], [53.549099, 77.0], [59.013901, 999.0], [60.016998, 117.0], [64.399399, 79.0], [66.548103, 92.0], [68.995697, 349.0], [71.013802, 407.0], [73.029503, 176.0], [77.764397, 81.0], [87.008598, 104.0], [89.0243, 208.0], [91.458298, 393.0], [91.464401, 213.0], [101.024399, 307.0], [102.028198, 141.0], [103.0401, 142.0], [112.986, 107.0], [119.035103, 141.0], [125.0243, 144.0], [131.359802, 98.0], [139.461899, 93.0], [154.9729, 167.0], [167.107498, 751.0], [168.111298, 570.0], [227.437103, 100.0], [485.152008, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 25.9973 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:3883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349952", "EXTRACTSCAN": "28413", "SCANS": "28413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0170-1931000000-d0370888afa3fb4c6ba6"}, "peaks": [[42.996899, 53.0], [44.9935, 18.0], [57.028801, 12.0], [59.011299, 23.0], [71.0112, 199.0], [73.025597, 18.0], [83.009697, 12.0], [85.027, 46.0], [89.020203, 90.0], [95.010498, 18.0], [97.028, 18.0], [101.019203, 52.0], [113.019302, 277.0], [114.022598, 12.0], [115.018204, 462.0], [119.025597, 12.0], [125.017601, 85.0], [127.022903, 12.0], [131.031296, 12.0], [133.033798, 23.0], [139.0112, 12.0], [143.033295, 36.0], [145.023605, 58.0], [157.026505, 195.0], [161.040802, 18.0], [169.025696, 143.0], [186.038803, 42.0], [187.040802, 999.0], [199.042404, 12.0], [204.042206, 12.0], [205.043198, 287.0], [217.049194, 61.0], [247.068405, 23.0], [277.072205, 641.0], [307.080902, 29.0], [337.102905, 12.0], [365.960785, 12.0], [367.107086, 444.0], [367.220215, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 52.0313 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E1:scan:151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349953", "EXTRACTSCAN": "28414", "SCANS": "28414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0apr-9620000000-8280b99342a914236870"}, "peaks": [[57.034, 180.0], [59.013199, 999.0], [59.015701, 90.0], [64.630699, 58.0], [69.034203, 121.0], [71.013397, 467.0], [71.050102, 78.0], [73.029297, 97.0], [74.587303, 69.0], [75.0084, 95.0], [79.3377, 60.0], [81.070297, 84.0], [83.013496, 85.0], [85.029297, 158.0], [87.008904, 111.0], [87.045097, 295.0], [89.024498, 77.0], [97.029602, 227.0], [99.045303, 97.0], [108.172897, 82.0], [109.245499, 77.0], [111.378197, 77.0], [115.040604, 197.0], [115.076698, 377.0], [125.061401, 298.0], [125.097504, 100.0], [127.077003, 140.0], [127.709396, 81.0], [132.801498, 67.0], [133.134094, 87.0], [167.671799, 80.0], [169.051193, 224.0], [169.087799, 119.0], [171.103806, 119.0], [187.098907, 128.0], [187.134598, 376.0], [202.950195, 85.0], [213.114304, 79.0], [231.088593, 169.0], [231.124298, 592.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 9.0057 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:1529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349954", "EXTRACTSCAN": "28415", "SCANS": "28415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9500000000-f8367562da593be954d2"}, "peaks": [[59.013699, 181.0], [62.9641, 17.0], [66.944099, 22.0], [66.994598, 15.0], [72.993202, 15.0], [73.515297, 16.0], [78.959099, 262.0], [83.014, 10.0], [83.0504, 12.0], [87.008797, 21.0], [87.045303, 29.0], [96.918297, 18.0], [96.969704, 999.0], [97.018997, 22.0], [110.933899, 13.0], [110.943199, 15.0], [110.984497, 87.0], [111.081596, 58.0], [114.934303, 21.0], [122.907097, 335.0], [126.903801, 11.0], [136.917892, 171.0], [154.905106, 16.0], [154.928299, 75.0], [154.947601, 58.0], [154.974899, 24.0], [155.071503, 25.0], [155.108093, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP015513 2-Hydroxyphenylacetic acid|2-(2-hydroxyphenyl)acetic acid (delta mass: 68.0264 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ra.ac._1-E,3_01_16829:scan:1091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349955", "EXTRACTSCAN": "28416", "SCANS": "28416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0900000000-b55822cee0b79634a397"}, "peaks": [[48.250599, 38.0], [52.373001, 38.0], [57.721401, 42.0], [77.124397, 51.0], [82.070602, 50.0], [85.596199, 46.0], [91.364899, 39.0], [93.7519, 40.0], [103.053703, 44.0], [108.008202, 136.0], [109.012604, 47.0], [110.037003, 55.0], [115.6035, 52.0], [116.209602, 42.0], [119.043198, 44.0], [119.078796, 43.0], [121.025902, 98.0], [126.535004, 47.0], [129.065994, 102.0], [131.082901, 261.0], [132.069107, 95.0], [133.0298, 99.0], [133.509995, 39.0], [134.034195, 134.0], [135.443604, 57.0], [136.529099, 40.0], [144.501801, 38.0], [145.026398, 203.0], [146.073196, 81.0], [146.620499, 40.0], [147.076797, 313.0], [148.084, 58.0], [155.058701, 38.0], [156.046494, 66.0], [156.991501, 39.0], [157.066299, 926.0], [157.259705, 58.0], [158.070007, 85.0], [159.046402, 771.0], [159.709702, 51.0], [159.990906, 49.0], [160.054398, 522.0], [161.057007, 139.0], [172.052002, 240.0], [173.061005, 999.0], [174.066895, 568.0], [175.076004, 870.0], [176.084595, 139.0], [201.053802, 89.0], [219.068207, 442.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 136.0692 Da; putative annotation: N/A; putative formula: C12H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:1717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349956", "EXTRACTSCAN": "28417", "SCANS": "28417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9543000000-1ccd60c864d6e85184de"}, "peaks": [[55.019199, 70.0], [59.014099, 566.0], [71.014198, 768.0], [73.0298, 331.0], [75.009598, 38.0], [83.014503, 108.0], [85.0299, 303.0], [87.009598, 39.0], [89.024902, 221.0], [91.265503, 32.0], [95.014397, 43.0], [99.009499, 64.0], [101.025002, 695.0], [113.024803, 461.0], [119.035599, 110.0], [143.035904, 49.0], [159.030807, 68.0], [161.0457, 193.0], [181.3116, 37.0], [196.8797, 53.0], [200.882706, 46.0], [270.054993, 233.0], [285.03891, 73.0], [285.078186, 999.0], [285.117706, 60.0], [300.101196, 687.0], [315.087189, 42.0], [315.125885, 210.0], [315.1922, 64.0], [315.232513, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 104.1199 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:2404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349957", "EXTRACTSCAN": "28418", "SCANS": "28418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1910010000-bf41f23653f98e3f4757"}, "peaks": [[81.034599, 35.0], [83.050201, 243.0], [93.034599, 41.0], [102.956902, 31.0], [107.050301, 10.0], [109.029602, 101.0], [111.045303, 54.0], [112.985802, 15.0], [117.034599, 13.0], [121.029602, 999.0], [121.033798, 14.0], [123.045197, 868.0], [127.0401, 16.0], [133.029999, 10.0], [137.024506, 210.0], [145.029602, 45.0], [153.019501, 13.0], [155.035095, 171.0], [173.499496, 22.0], [202.078796, 221.0], [202.095901, 13.0], [202.101196, 22.0], [213.149704, 65.0], [285.098114, 15.0], [315.087097, 14.0], [405.118896, 159.0], [430.090515, 33.0], [527.155273, 290.0], [527.192871, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 162.0528 Da; putative annotation: TAGATOSE; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349958", "EXTRACTSCAN": "28419", "SCANS": "28419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9320000000-088d542a214a87847642"}, "peaks": [[50.9604, 153.0], [53.131302, 148.0], [59.0126, 999.0], [67.765701, 166.0], [70.7089, 204.0], [70.712196, 391.0], [71.012604, 463.0], [77.859398, 173.0], [89.023201, 412.0], [111.903801, 165.0], [113.023102, 202.0], [119.033798, 283.0], [125.017799, 173.0], [137.5513, 196.0], [162.156799, 171.0], [179.054398, 174.0], [207.749207, 178.0], [248.320908, 202.0], [272.605988, 170.0], [290.922089, 173.0], [299.475006, 178.0], [317.951813, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-Methoxytoluene (delta mass: 312.0843 Da; putative annotation: N/A; putative formula: C14H16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349959", "EXTRACTSCAN": "28420", "SCANS": "28420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0910000000-f492f1697e7812e9c42d"}, "peaks": [[59.013302, 71.0], [60.582199, 10.0], [69.033997, 15.0], [71.013397, 17.0], [77.031799, 13.0], [85.029198, 45.0], [93.034599, 40.0], [95.013603, 23.0], [107.014099, 18.0], [107.050003, 15.0], [108.021797, 53.0], [109.029404, 21.0], [115.028297, 13.0], [121.029602, 999.0], [123.009201, 24.0], [125.024803, 15.0], [133.029694, 19.0], [135.045395, 71.0], [136.016495, 65.0], [137.024597, 87.0], [138.032303, 595.0], [139.040405, 123.0], [143.777298, 14.0], [145.029495, 33.0], [151.003494, 14.0], [151.039795, 32.0], [163.040298, 55.0], [181.049805, 32.0], [183.964203, 13.0], [186.658203, 14.0], [192.585999, 13.0], [246.8311, 16.0], [259.568512, 14.0], [283.082397, 313.0], [283.113892, 20.0], [371.758209, 14.0], [405.120087, 184.0], [465.327393, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSE 6-PHOSPHATE (delta mass: 120.1504 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_A_Sept_m33:scan:423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349960", "EXTRACTSCAN": "28421", "SCANS": "28421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vj-9221000000-e35806b2514a39f7ee77"}, "peaks": [[55.182499, 76.0], [59.008801, 168.0], [60.570801, 81.0], [69.4786, 838.0], [71.008499, 155.0], [74.0196, 545.0], [78.954697, 999.0], [79.953003, 269.0], [80.961197, 141.0], [87.006104, 119.0], [88.037697, 123.0], [88.985199, 89.0], [89.021698, 120.0], [95.986504, 79.0], [96.959099, 584.0], [96.968597, 674.0], [107.2248, 62.0], [114.091499, 150.0], [116.070801, 180.0], [124.0065, 566.0], [124.334999, 72.0], [146.457397, 70.0], [156.011597, 115.0], [173.092499, 105.0], [180.065094, 74.0], [212.279099, 79.0], [215.103806, 652.0], [259.021698, 114.0], [259.129211, 605.0], [281.112213, 100.0], [335.1474, 139.0], [345.175903, 99.0], [352.1138, 90.0], [379.171295, 768.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 99.0666 Da; putative annotation: N/A; putative formula: CH5N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:4295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349961", "EXTRACTSCAN": "28422", "SCANS": "28422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9870000000-2b7ec9619477e05edda5"}, "peaks": [[57.033001, 36.0], [59.012402, 232.0], [71.012299, 228.0], [72.015198, 12.0], [72.991096, 31.0], [73.027603, 22.0], [75.007202, 311.0], [80.012604, 74.0], [85.027901, 381.0], [87.007202, 116.0], [87.932098, 39.0], [88.038902, 37.0], [89.022903, 45.0], [90.931801, 16.0], [95.0121, 79.0], [96.967796, 12.0], [99.007103, 117.0], [103.002197, 41.0], [103.037697, 15.0], [112.038498, 15.0], [113.022697, 751.0], [115.0019, 97.0], [116.004501, 12.0], [116.009598, 12.0], [116.926102, 29.0], [116.934196, 13.0], [117.017403, 81.0], [127.926201, 26.0], [129.018005, 44.0], [129.942001, 20.0], [131.921204, 28.0], [150.053101, 30.0], [157.011505, 30.0], [157.096603, 64.0], [158.079407, 18.0], [158.098801, 101.0], [159.082901, 30.0], [173.967194, 13.0], [175.022995, 111.0], [192.956696, 16.0], [194.042603, 20.0], [199.947006, 23.0], [201.962494, 31.0], [204.949799, 12.0], [230.122696, 33.0], [241.995804, 34.0], [256.080811, 64.0], [272.005707, 240.0], [274.0224, 159.0], [274.089813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 248.0131 Da; putative annotation: N/A; putative formula: C6H9N4O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096930_n:scan:907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349962", "EXTRACTSCAN": "28423", "SCANS": "28423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0904000000-c273f600b3345af3aec5"}, "peaks": [[50.973801, 29.0], [52.138, 31.0], [54.806702, 29.0], [59.012402, 64.0], [60.2906, 31.0], [63.313499, 33.0], [64.6409, 32.0], [67.677902, 28.0], [70.553398, 36.0], [112.707298, 36.0], [118.480202, 36.0], [135.043503, 93.0], [149.059906, 456.0], [150.031006, 43.0], [153.0186, 40.0], [161.060501, 66.0], [165.054703, 923.0], [166.062302, 81.0], [167.033997, 246.0], [167.070297, 755.0], [179.070496, 999.0], [180.042496, 60.0], [195.065308, 193.0], [221.082199, 152.0], [239.092896, 58.0], [311.077515, 281.0], [315.122986, 307.0], [327.124603, 88.0], [329.544098, 39.0], [337.106201, 577.0], [345.13501, 147.0], [353.07019, 76.0], [363.145386, 382.0], [431.132904, 59.0], [525.159424, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 296.3233 Da; putative annotation: N/A; putative formula: C19H40N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray021_MX746019_negLIPIDS_34-034:scan:131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349963", "EXTRACTSCAN": "28424", "SCANS": "28424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9500600000-947c74e303d1e319a725"}, "peaks": [[55.017799, 54.0], [59.013901, 264.0], [71.011299, 122.0], [71.014397, 261.0], [72.993599, 74.0], [75.008698, 568.0], [75.014702, 83.0], [76.011902, 43.0], [85.020302, 40.0], [85.023697, 83.0], [85.029602, 319.0], [85.034103, 46.0], [87.008598, 158.0], [87.013802, 38.0], [89.024399, 76.0], [95.014099, 64.0], [96.976402, 36.0], [99.008797, 43.0], [103.003899, 72.0], [113.024498, 614.0], [113.031097, 65.0], [114.032402, 36.0], [115.0047, 71.0], [116.010803, 41.0], [117.0159, 40.0], [129.019608, 87.0], [132.002899, 37.0], [143.980698, 37.0], [157.013794, 75.0], [175.025894, 60.0], [193.025604, 35.0], [193.036804, 61.0], [193.041397, 50.0], [267.113403, 83.0], [267.118805, 83.0], [268.122314, 59.0], [353.307404, 79.0], [393.348511, 36.0], [394.261505, 38.0], [453.316803, 54.0], [453.332611, 54.0], [454.317291, 39.0], [471.268494, 45.0], [471.289215, 66.0], [471.301514, 49.0], [471.314301, 95.0], [471.333099, 999.0], [471.349396, 205.0], [471.363312, 61.0], [471.379089, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Terragine E (delta mass: 219.075 Da; putative annotation: N/A; putative formula: C9H17NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "802.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349964", "EXTRACTSCAN": "28425", "SCANS": "28425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-7948000000-41ad36f7b527b4a1bc2b"}, "peaks": [[98.021103, 316.0], [98.022102, 648.0], [98.023003, 999.0], [98.023903, 984.0], [98.024803, 631.0], [98.025703, 300.0], [100.0392, 109.0], [140.034103, 102.0], [181.092407, 234.0], [181.094696, 425.0], [181.097, 592.0], [181.099304, 503.0], [181.101593, 303.0], [181.103897, 119.0], [183.108505, 148.0], [183.110901, 252.0], [183.113205, 319.0], [183.115601, 243.0], [183.117905, 140.0], [199.103394, 185.0], [199.106094, 301.0], [199.108795, 336.0], [199.111404, 231.0], [199.114105, 122.0], [217.119797, 101.0], [237.117401, 109.0], [237.120895, 187.0], [237.124298, 240.0], [237.127808, 184.0], [237.131302, 107.0], [265.110687, 152.0], [265.114807, 267.0], [265.118896, 354.0], [265.122986, 280.0], [265.127106, 164.0], [365.201294, 118.0], [365.207886, 281.0], [365.2146, 459.0], [365.221191, 516.0], [365.227814, 358.0], [365.234406, 190.0], [383.212006, 166.0], [383.219086, 355.0], [383.226196, 559.0], [383.233398, 577.0], [383.240509, 377.0], [383.247589, 185.0], [399.222412, 117.0], [399.229889, 107.0], [583.347412, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE20 (delta mass: 62.987 Da; putative annotation: N/A; putative formula: H2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_54_11:scan:4556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349965", "EXTRACTSCAN": "28426", "SCANS": "28426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-6900000000-a9d86ad808f3223ae5a1"}, "peaks": [[52.865299, 85.0], [53.087799, 91.0], [57.683201, 90.0], [59.012402, 172.0], [59.016998, 86.0], [61.9869, 98.0], [68.213203, 79.0], [68.496498, 376.0], [68.4981, 84.0], [68.971703, 103.0], [71.012497, 124.0], [74.673103, 84.0], [76.339996, 74.0], [76.9366, 75.0], [81.213303, 69.0], [81.228203, 78.0], [89.023201, 625.0], [100.0392, 542.0], [106.684402, 80.0], [108.900803, 301.0], [112.2621, 86.0], [113.023499, 115.0], [119.034103, 107.0], [128.034393, 999.0], [131.033997, 112.0], [140.1409, 80.0], [142.050095, 113.0], [144.090103, 80.0], [151.962997, 89.0], [170.045593, 85.0], [170.574203, 79.0], [179.055405, 178.0], [183.438904, 103.0], [226.6689, 88.0], [227.704697, 86.0], [319.062012, 86.0], [320.253906, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 144.2132 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_BG_B_P_RVR0087_L_070_NEG_09Oct16_Lola-WCSH8005:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349966", "EXTRACTSCAN": "28427", "SCANS": "28427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0490000000-2c907b3f8fe7636c7a04"}, "peaks": [[99.376198, 84.0], [101.251503, 83.0], [121.2257, 142.0], [125.038696, 95.0], [127.048897, 36.0], [129.189499, 60.0], [135.169296, 80.0], [139.166794, 72.0], [153.268097, 126.0], [163.414093, 94.0], [167.254593, 280.0], [179.248795, 92.0], [180.222305, 55.0], [181.201797, 250.0], [183.169495, 113.0], [189.263504, 28.0], [195.162598, 50.0], [201.428299, 59.0], [207.262894, 138.0], [209.363693, 76.0], [211.2547, 188.0], [223.113098, 86.0], [225.254593, 999.0], [227.224792, 288.0], [239.305801, 78.0], [241.225403, 131.0], [251.198593, 846.0], [269.219086, 145.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 584.3765 Da; putative annotation: N/A; putative formula: C41H48N2O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349967", "EXTRACTSCAN": "28428", "SCANS": "28428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9700400000-2319b28cb577a89eb65c"}, "peaks": [[50.3591, 21.0], [50.361099, 44.0], [55.0182, 21.0], [57.033699, 26.0], [58.1796, 17.0], [59.0131, 640.0], [69.033699, 27.0], [71.013199, 394.0], [72.992203, 21.0], [73.0289, 159.0], [83.0131, 59.0], [85.029099, 228.0], [87.008102, 38.0], [89.024101, 338.0], [95.013298, 27.0], [97.029297, 48.0], [99.008698, 54.0], [101.0243, 795.0], [113.024399, 394.0], [113.853203, 20.0], [115.040298, 19.0], [116.9282, 18.0], [119.035004, 175.0], [125.0243, 57.0], [143.034698, 66.0], [161.045593, 82.0], [179.056107, 75.0], [291.18161, 127.0], [453.233887, 999.0], [695.966187, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 564.3641 Da; putative annotation: N/A; putative formula: C36H52O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_4c:scan:7701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349968", "EXTRACTSCAN": "28429", "SCANS": "28429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu0-6940000000-b51c138006e7dbe66f37"}, "peaks": [[59.0126, 961.0], [61.9156, 50.0], [61.9869, 82.0], [71.012604, 249.0], [73.028099, 115.0], [78.957703, 307.0], [83.012398, 63.0], [85.028099, 104.0], [89.023102, 131.0], [96.968201, 118.0], [97.879997, 55.0], [101.022903, 340.0], [113.023003, 168.0], [113.059303, 504.0], [125.022598, 52.0], [125.082802, 56.0], [131.033493, 59.0], [131.070007, 999.0], [137.806595, 54.0], [139.789398, 55.0], [142.049698, 118.0], [152.994598, 79.0], [154.049698, 131.0], [161.043793, 70.0], [173.080597, 361.0], [174.084595, 54.0], [190.9328, 51.0], [198.565598, 55.0], [205.070099, 325.0], [218.282394, 59.0], [221.065399, 62.0], [231.577805, 63.0], [241.215302, 65.0], [245.138107, 151.0], [249.8405, 60.0], [255.231598, 153.0], [269.247192, 67.0], [279.231689, 67.0], [281.247589, 193.0], [283.262787, 112.0], [287.14859, 159.0], [309.315399, 72.0], [350.234314, 136.0], [359.205292, 64.0], [401.216309, 69.0], [410.363098, 93.0], [445.981812, 54.0], [448.266205, 53.0], [503.049591, 54.0], [510.180511, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 206.0055 Da; putative annotation: N/A; putative formula: C11H2N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T2-1-E070_IR002_320:scan:1056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349969", "EXTRACTSCAN": "28430", "SCANS": "28430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-4900000000-3c351e5a9f29ae0dda92"}, "peaks": [[55.0172, 23.0], [57.032902, 136.0], [59.0121, 48.0], [68.996399, 20.0], [71.0121, 445.0], [72.991402, 13.0], [73.027702, 57.0], [83.012001, 143.0], [84.991402, 39.0], [85.027702, 123.0], [87.007004, 50.0], [99.007004, 582.0], [101.022797, 18.0], [111.007004, 264.0], [112.986298, 999.0], [115.001999, 49.0], [115.037498, 10.0], [124.986298, 20.0], [129.0177, 181.0], [142.996994, 903.0], [145.012405, 47.0], [147.028107, 15.0], [159.028397, 89.0], [173.007797, 839.0], [175.023804, 33.0], [190.9561, 187.0], [191.018295, 38.0], [191.055405, 16.0], [305.425598, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 261.1393 Da; putative annotation: N/A; putative formula: C14H20N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:10372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349970", "EXTRACTSCAN": "28431", "SCANS": "28431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yr-5950200000-b51ecab26b0d19635bb0"}, "peaks": [[59.0168, 485.0], [71.015404, 255.0], [89.025002, 999.0], [101.025002, 568.0], [111.009499, 293.0], [112.014, 128.0], [113.0252, 335.0], [119.034698, 924.0], [135.043396, 197.0], [143.037094, 138.0], [149.045807, 177.0], [161.0448, 185.0], [179.054398, 146.0], [231.140594, 782.0], [259.105408, 234.0], [260.110596, 244.0], [274.079407, 261.0], [290.123688, 269.0], [334.21701, 177.0], [410.186707, 753.0], [410.217987, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 71.9472 Da; putative annotation: N/A; putative formula: C2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Bot-T2-3-E246_IR002__251:scan:2745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349971", "EXTRACTSCAN": "28432", "SCANS": "28432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9100000000-c6393afc97f3e874ee2b"}, "peaks": [[50.902199, 66.0], [51.557598, 64.0], [59.012199, 521.0], [60.802502, 71.0], [62.1394, 78.0], [62.523899, 69.0], [63.780899, 88.0], [70.944504, 107.0], [71.0121, 414.0], [89.023201, 214.0], [96.958603, 925.0], [98.954399, 999.0], [113.022903, 116.0], [119.033501, 102.0], [120.775703, 84.0], [123.024696, 83.0], [140.964096, 93.0], [288.774597, 96.0], [297.474609, 99.0], [413.058685, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 134.1629 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:1770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349972", "EXTRACTSCAN": "28433", "SCANS": "28433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9618000000-dd30ea8e911949773dfa"}, "peaks": [[55.0191, 45.0], [57.034801, 44.0], [59.014099, 370.0], [68.398003, 17.0], [71.014198, 432.0], [71.017799, 10.0], [73.029999, 143.0], [83.014, 97.0], [85.0299, 217.0], [89.024803, 63.0], [95.014397, 45.0], [99.009201, 44.0], [100.934097, 57.0], [101.024803, 373.0], [113.025002, 176.0], [119.035202, 29.0], [125.025101, 20.0], [137.098495, 22.0], [161.045593, 51.0], [175.1138, 30.0], [179.108505, 279.0], [185.264694, 19.0], [189.769699, 18.0], [191.108795, 43.0], [198.939102, 23.0], [245.155106, 216.0], [266.832886, 23.0], [270.744202, 19.0], [284.839996, 23.0], [286.881012, 27.0], [311.203491, 321.0], [313.172607, 95.0], [313.218414, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 1068.785 Da; putative annotation: N/A; putative formula: C64H108O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1247.840000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_MINUS_NEG:scan:5965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349973", "EXTRACTSCAN": "28434", "SCANS": "28434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2200900000-77fb1383aa35fb7935e1"}, "peaks": [[59.014, 34.0], [71.013802, 73.0], [89.024399, 124.0], [101.024399, 49.0], [113.024498, 37.0], [119.035004, 57.0], [143.034897, 14.0], [161.0457, 19.0], [179.056198, 55.0], [311.169098, 21.0], [345.315704, 16.0], [399.362213, 23.0], [425.338501, 17.0], [443.352905, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 14.9627 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "152.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Glu_0_1_neg:scan:4161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349974", "EXTRACTSCAN": "28435", "SCANS": "28435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1900000000-e0b568161df16b4aeff0"}, "peaks": [[73.171097, 50.0], [74.2202, 160.0], [75.224701, 87.0], [78.253098, 16.0], [97.223999, 23.0], [99.253304, 12.0], [100.2603, 12.0], [102.114998, 11.0], [107.123299, 84.0], [108.135002, 252.0], [109.051804, 57.0], [110.141197, 39.0], [111.108002, 28.0], [112.028397, 10.0], [116.922699, 33.0], [122.023201, 128.0], [123.0429, 35.0], [124.021896, 45.0], [125.0326, 39.0], [132.420105, 14.0], [133.042099, 34.0], [134.084, 157.0], [134.962799, 24.0], [136.024704, 999.0], [137.079895, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 166.0575 Da; putative annotation: N/A; putative formula: CH2N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2549:scan:3355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349975", "EXTRACTSCAN": "28436", "SCANS": "28436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1939000000-ecc0c8dee936b27d2dcd"}, "peaks": [[59.013599, 34.0], [73.030197, 28.0], [82.032898, 30.0], [88.0411, 73.0], [103.050201, 11.0], [111.009697, 23.0], [112.083298, 12.0], [113.0196, 35.0], [114.0196, 36.0], [124.037498, 74.0], [128.036407, 31.0], [131.084793, 83.0], [135.059494, 26.0], [138.021103, 13.0], [138.104401, 117.0], [140.072998, 20.0], [141.065704, 13.0], [144.078705, 27.0], [148.087097, 40.0], [149.069397, 74.0], [151.077499, 14.0], [152.077698, 150.0], [161.061005, 56.0], [164.080704, 28.0], [166.105301, 129.0], [172.108704, 87.0], [182.091202, 15.0], [183.0439, 30.0], [184.025604, 15.0], [184.060806, 113.0], [185.052902, 45.0], [190.094894, 46.0], [202.084305, 16.0], [203.111694, 32.0], [211.0298, 121.0], [214.083496, 97.0], [226.076904, 50.0], [227.109695, 50.0], [230.121002, 34.0], [256.125793, 27.0], [256.13559, 53.0], [300.087402, 67.0], [300.120087, 999.0], [318.040314, 59.0], [318.095886, 40.0], [318.112213, 20.0], [318.136597, 178.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 90.9884 Da; putative annotation: N/A; putative formula: C5HNO-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_SB300:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349976", "EXTRACTSCAN": "28437", "SCANS": "28437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-1290000000-f5b0ba5526d7a8fb333f"}, "peaks": [[59.014099, 269.0], [79.956703, 10.0], [83.028801, 26.0], [85.029503, 11.0], [87.0075, 27.0], [102.034302, 18.0], [112.025703, 24.0], [116.051003, 31.0], [118.065498, 19.0], [142.066406, 14.0], [144.044296, 42.0], [147.028397, 21.0], [152.059402, 125.0], [153.060501, 57.0], [162.0569, 22.0], [168.044998, 19.0], [168.118195, 56.0], [169.098404, 113.0], [170.100906, 68.0], [174.020096, 31.0], [174.058899, 31.0], [175.052597, 15.0], [184.077393, 47.0], [186.001999, 47.0], [195.124207, 40.0], [196.118896, 89.0], [200.016907, 65.0], [200.069901, 33.0], [201.024796, 90.0], [201.038498, 61.0], [202.033203, 616.0], [202.073395, 33.0], [209.051895, 17.0], [210.056396, 249.0], [211.057007, 17.0], [211.064804, 84.0], [212.018204, 42.0], [214.031799, 97.0], [226.035599, 57.0], [228.014008, 87.0], [229.019608, 999.0], [244.044907, 159.0], [244.1194, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-ARABITOL (delta mass: 378.2405 Da; putative annotation: N/A; putative formula: C22H34O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Pre:scan:11937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349977", "EXTRACTSCAN": "28438", "SCANS": "28438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06yc-9511000000-f028702f1f8a049a71ec"}, "peaks": [[55.950298, 115.0], [59.013199, 620.0], [61.987801, 258.0], [62.270699, 147.0], [65.179901, 122.0], [69.434196, 143.0], [71.013298, 764.0], [88.471901, 137.0], [89.024101, 999.0], [90.760201, 155.0], [91.792, 147.0], [91.9132, 345.0], [95.579903, 140.0], [99.008598, 172.0], [101.0242, 465.0], [102.171799, 160.0], [110.0858, 182.0], [112.985603, 244.0], [113.024399, 370.0], [119.034897, 424.0], [119.794098, 145.0], [151.070999, 153.0], [174.956696, 212.0], [190.928207, 368.0], [216.844299, 160.0], [230.192795, 172.0], [258.88269, 178.0], [300.615509, 176.0], [304.23349, 161.0], [308.712708, 170.0], [322.359711, 160.0], [393.512207, 153.0], [503.268097, 155.0], [518.951172, 183.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 498.3927 Da; putative annotation: N/A; putative formula: C30H58OS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.438000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_E1_385:scan:1823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349978", "EXTRACTSCAN": "28439", "SCANS": "28439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6309000000-92c6131ba72dabfa99e1"}, "peaks": [[55.018002, 41.0], [57.033798, 18.0], [59.013, 233.0], [71.013, 151.0], [73.028702, 79.0], [83.0131, 49.0], [85.0289, 101.0], [87.008102, 13.0], [89.023697, 30.0], [99.008202, 40.0], [101.024002, 285.0], [113.0242, 70.0], [159.029694, 13.0], [161.045197, 57.0], [319.212494, 999.0], [339.21759, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 110.0609 Da; putative annotation: N/A; putative formula: C4H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D190_NEG:scan:1484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349979", "EXTRACTSCAN": "28440", "SCANS": "28440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-5920000000-fdcfe54fb46da46bdc34"}, "peaks": [[64.0821, 18.0], [65.672302, 16.0], [65.787003, 21.0], [67.018204, 21.0], [71.013298, 114.0], [72.992302, 26.0], [73.028702, 20.0], [74.024101, 20.0], [75.008102, 137.0], [77.037201, 18.0], [77.735298, 18.0], [82.888298, 16.0], [83.812798, 18.0], [85.0289, 505.0], [87.008301, 82.0], [89.023697, 26.0], [94.580399, 17.0], [95.013199, 191.0], [99.008102, 240.0], [103.002899, 44.0], [106.497101, 17.0], [109.028801, 999.0], [113.023697, 694.0], [115.0028, 44.0], [116.049698, 96.0], [117.0186, 88.0], [129.018204, 58.0], [130.065308, 33.0], [148.774704, 25.0], [148.7948, 26.0], [148.806107, 31.0], [154.319794, 21.0], [159.091797, 38.0], [173.470901, 36.0], [175.024002, 93.0], [190.404602, 17.0], [190.413696, 23.0], [190.880707, 17.0], [203.081497, 274.0], [207.054306, 20.0], [215.502701, 16.0], [225.063599, 170.0], [285.060211, 147.0], [285.269409, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 93.1018 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El15644_6:scan:5564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349980", "EXTRACTSCAN": "28441", "SCANS": "28441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6910000000-635efe0145ec8749e1e1"}, "peaks": [[54.6101, 10.0], [59.1217, 11.0], [71.852203, 11.0], [78.957901, 583.0], [78.9627, 10.0], [85.028503, 81.0], [88.039703, 14.0], [96.968399, 463.0], [96.975601, 18.0], [101.023003, 28.0], [111.018997, 87.0], [112.9841, 23.0], [113.000504, 12.0], [113.0233, 999.0], [114.026604, 30.0], [116.070396, 17.0], [118.433899, 15.0], [130.050003, 39.0], [130.523697, 10.0], [137.761505, 11.0], [138.979095, 48.0], [142.049896, 28.0], [143.033905, 35.0], [150.979294, 55.0], [154.061401, 13.0], [160.060394, 223.0], [168.240601, 11.0], [178.991592, 12.0], [192.990097, 48.0], [198.997192, 16.0], [211.001007, 100.0], [218.755295, 17.0], [219.005203, 15.0], [232.081696, 34.0], [233.066299, 81.0], [254.984802, 13.0], [280.021698, 44.0], [282.978912, 20.0], [302.986298, 13.0], [321.118896, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 249.0851 Da; putative annotation: N/A; putative formula: C9H15NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "590.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Saliva:scan:979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349981", "EXTRACTSCAN": "28442", "SCANS": "28442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1903100000-5424e791d582400b9585"}, "peaks": [[54.876202, 39.0], [59.0135, 49.0], [61.793301, 36.0], [69.266602, 42.0], [71.013702, 68.0], [71.184097, 40.0], [84.585701, 40.0], [89.0243, 138.0], [101.024498, 55.0], [113.0243, 675.0], [119.034798, 136.0], [143.034805, 63.0], [161.045395, 999.0], [166.500305, 45.0], [179.056, 488.0], [183.364304, 45.0], [185.045593, 78.0], [221.066696, 220.0], [315.354614, 42.0], [341.109192, 158.0], [363.292999, 49.0], [383.119202, 719.0], [425.129913, 431.0], [443.142395, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 174.9911 Da; putative annotation: N/A; putative formula: CHN7O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_CordSerum:scan:767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349982", "EXTRACTSCAN": "28443", "SCANS": "28443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-5900000000-a61312e00dc39f66a09e"}, "peaks": [[50.935799, 22.0], [59.700699, 22.0], [71.466103, 22.0], [74.548302, 24.0], [87.008598, 909.0], [97.988098, 26.0], [98.060898, 26.0], [100.567299, 25.0], [119.034698, 84.0], [120.067299, 26.0], [140.993805, 24.0], [141.682297, 30.0], [146.046097, 53.0], [152.002197, 999.0], [170.045593, 327.0], [170.496094, 33.0], [261.999512, 177.0], [308.099487, 117.0], [470.025085, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Sulfophthalic acid (delta mass: 144.1845 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A45M_Neg_MS2_rep2_5uL:scan:2928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349983", "EXTRACTSCAN": "28444", "SCANS": "28444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-2029000000-bd9539b217fcb5e9b7dd"}, "peaks": [[57.0331, 75.0], [59.012402, 132.0], [72.991699, 43.0], [73.028, 82.0], [78.917503, 74.0], [78.957703, 65.0], [79.955803, 92.0], [80.915398, 47.0], [80.963699, 266.0], [83.048798, 59.0], [87.007103, 74.0], [96.958603, 185.0], [121.064201, 44.0], [137.059296, 44.0], [137.095306, 42.0], [216.078598, 57.0], [216.988693, 41.0], [227.1436, 42.0], [241.159302, 49.0], [244.983704, 108.0], [257.156586, 108.0], [257.189697, 130.0], [264.990387, 86.0], [269.117615, 61.0], [269.15451, 84.0], [283.136108, 47.0], [283.170288, 108.0], [301.144714, 153.0], [301.180786, 285.0], [301.21701, 89.0], [302.183594, 51.0], [304.982391, 53.0], [309.140106, 44.0], [309.174713, 115.0], [313.109589, 50.0], [313.144501, 55.0], [317.175293, 52.0], [327.159393, 87.0], [327.196503, 66.0], [328.985596, 67.0], [345.133087, 128.0], [345.1698, 495.0], [345.206909, 248.0], [346.174103, 77.0], [371.147003, 45.0], [388.183197, 63.0], [389.010986, 59.0], [389.121002, 154.0], [389.15979, 999.0], [389.198303, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 230.131 Da; putative annotation: N/A; putative formula: C15H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349984", "EXTRACTSCAN": "28445", "SCANS": "28445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9273000000-3e309c7a227651601449"}, "peaks": [[54.208099, 55.0], [57.033501, 132.0], [59.012901, 234.0], [72.991997, 119.0], [73.028297, 256.0], [75.007797, 999.0], [76.117401, 62.0], [83.048798, 71.0], [83.2677, 55.0], [85.028603, 128.0], [87.0075, 123.0], [97.028603, 62.0], [99.0438, 81.0], [113.060097, 106.0], [121.063698, 69.0], [125.0597, 91.0], [129.053696, 65.0], [137.060501, 104.0], [141.934097, 65.0], [149.059402, 78.0], [163.0755, 65.0], [193.086395, 56.0], [200.987305, 188.0], [203.107803, 67.0], [205.086594, 83.0], [213.130005, 104.0], [215.107407, 137.0], [223.113907, 174.0], [223.1362, 118.0], [231.137405, 83.0], [243.1035, 89.0], [243.138702, 94.0], [245.117004, 93.0], [247.133301, 90.0], [256.585205, 62.0], [257.1185, 108.0], [257.150391, 74.0], [275.127991, 132.0], [275.162201, 76.0], [280.384399, 60.0], [287.129913, 115.0], [291.122009, 78.0], [294.662415, 72.0], [301.144501, 95.0], [319.117188, 87.0], [363.144714, 87.0], [377.054199, 83.0], [377.161987, 85.0], [395.07489, 142.0], [395.177399, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 838.2596 Da; putative annotation: N/A; putative formula: C45H46N2O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1179.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200507_neg_1:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349985", "EXTRACTSCAN": "28446", "SCANS": "28446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3910000000-6b08465f9b91579b1af9"}, "peaks": [[81.032799, 27.0], [83.012299, 117.0], [85.028099, 45.0], [87.007599, 40.0], [87.559601, 25.0], [88.839302, 27.0], [89.023003, 108.0], [90.215302, 25.0], [94.281097, 27.0], [95.0121, 34.0], [96.958603, 236.0], [97.027802, 183.0], [101.022903, 738.0], [113.022697, 265.0], [115.038399, 31.0], [119.033302, 65.0], [125.022797, 83.0], [129.541901, 26.0], [142.171799, 28.0], [143.0336, 115.0], [161.044296, 999.0], [179.055298, 117.0], [203.055099, 79.0], [215.056595, 43.0], [221.065796, 203.0], [245.065903, 36.0], [263.076691, 55.0], [323.098511, 75.0], [357.501587, 30.0], [365.109894, 81.0], [383.121613, 58.0], [422.073608, 37.0], [585.047485, 34.0], [650.942871, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Fructosyl isoleucine (delta mass: 144.042 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349986", "EXTRACTSCAN": "28447", "SCANS": "28447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0950000000-e4074e6ac36f78321b09"}, "peaks": [[101.021103, 41.0], [101.022102, 73.0], [101.023003, 101.0], [101.024002, 84.0], [101.024902, 50.0], [101.025902, 19.0], [130.078094, 20.0], [130.079498, 23.0], [130.080902, 63.0], [130.082306, 224.0], [130.083694, 538.0], [130.085098, 879.0], [130.086594, 999.0], [130.087997, 699.0], [130.089401, 375.0], [130.090805, 113.0], [130.092194, 32.0], [130.093597, 19.0], [172.094406, 25.0], [172.096497, 36.0], [172.098602, 31.0], [172.1008, 19.0], [202.097504, 30.0], [202.100296, 109.0], [202.102997, 271.0], [202.105698, 446.0], [202.108398, 517.0], [202.111206, 367.0], [202.113907, 199.0], [202.116592, 60.0], [202.119293, 18.0], [214.104904, 19.0], [214.107895, 27.0], [214.110794, 22.0], [232.113495, 14.0], [232.116898, 22.0], [232.120193, 22.0], [232.123596, 14.0], [244.111099, 15.0], [244.1147, 26.0], [244.118393, 33.0], [244.121994, 25.0], [244.125595, 14.0], [274.129395, 15.0], [292.13031, 33.0], [292.13501, 61.0], [292.139801, 86.0], [292.144501, 74.0], [292.1492, 44.0], [292.153992, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00381051-01_C29H39NO8_2-(4-Hydroxy-6-methoxy-1-oxo-5-{[(2E,6Z)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl]oxy}-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid (delta mass: 204.1856 Da; putative annotation: N/A; putative formula: C15H24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "732.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8275:scan:794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349987", "EXTRACTSCAN": "28448", "SCANS": "28448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0290000000-30a921dad7e71d5afc46"}, "peaks": [[103.389, 41.0], [128.035797, 46.0], [132.920395, 30.0], [138.053101, 28.0], [140.010498, 43.0], [177.001099, 130.0], [177.055893, 26.0], [178.013504, 102.0], [191.022995, 39.0], [192.028305, 390.0], [204.025604, 25.0], [205.035797, 112.0], [206.043304, 146.0], [218.049606, 34.0], [219.055405, 159.0], [220.062698, 999.0], [221.066406, 69.0], [234.0784, 80.0], [235.082794, 86.0], [239.077499, 66.0], [247.000397, 39.0], [252.057495, 27.0], [259.130615, 29.0], [261.065887, 27.0], [267.073914, 57.0], [268.987915, 25.0], [278.065704, 343.0], [279.075012, 787.0], [289.017914, 31.0], [311.065308, 162.0], [322.057312, 35.0], [326.887787, 26.0], [361.980896, 39.0], [363.9888, 36.0], [395.007385, 47.0], [403.016388, 25.0], [414.226593, 33.0], [424.239288, 28.0], [463.982391, 45.0], [470.002014, 24.0], [476.984497, 67.0], [483.276611, 58.0], [508.980011, 24.0], [516.987427, 25.0], [527.250671, 147.0], [528.259521, 62.0], [602.424683, 27.0], [606.978027, 33.0], [639.980225, 28.0], [671.026672, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 26.0509 Da; putative annotation: N/A; putative formula: C3H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:28_2_scab_M_SAMPLE_WT_OBA_14_C4_Neg:scan:2660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349988", "EXTRACTSCAN": "28449", "SCANS": "28449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-2d449b3aea522ed27c7f"}, "peaks": [[71.0485, 324.0], [80.025101, 17.0], [81.0326, 18.0], [83.0485, 99.0], [95.0485, 15.0], [97.064102, 23.0], [123.080002, 97.0], [125.022903, 52.0], [125.095703, 999.0], [151.002197, 11.0], [169.013107, 31.0], [169.085693, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE 38:3 (delta mass: 162.0556 Da; putative annotation: N/A; putative formula: C5H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "930.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_C_1_NEG_C18:scan:13139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349989", "EXTRACTSCAN": "28450", "SCANS": "28450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0159000000-4ef17287f1eb1af214d1"}, "peaks": [[56.676899, 13.0], [60.9916, 14.0], [78.958603, 54.0], [122.001503, 17.0], [135.078506, 12.0], [136.545105, 13.0], [140.011703, 38.0], [152.995605, 60.0], [178.284698, 55.0], [182.682098, 13.0], [196.038895, 23.0], [264.009705, 14.0], [278.267395, 14.0], [283.229401, 23.0], [283.264496, 556.0], [305.249115, 999.0], [306.073608, 15.0], [306.251312, 25.0], [342.686096, 16.0], [419.258698, 23.0], [457.327606, 13.0], [480.310608, 39.0], [630.718994, 14.0], [768.559082, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 509.3727 Da; putative annotation: N/A; putative formula: C30H55NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.434000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_E8:scan:1900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349990", "EXTRACTSCAN": "28451", "SCANS": "28451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9201001000-01eb57ad388cef8141b3"}, "peaks": [[54.6189, 181.0], [55.320801, 171.0], [59.0131, 846.0], [65.128197, 183.0], [71.013298, 432.0], [74.051697, 223.0], [82.871498, 245.0], [89.024002, 999.0], [101.0242, 427.0], [101.230301, 237.0], [151.059494, 198.0], [178.853699, 225.0], [225.9785, 210.0], [312.466309, 273.0], [391.393188, 223.0], [651.317993, 258.0], [660.434814, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 114.0867 Da; putative annotation: N/A; putative formula: C7H14O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:4301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349991", "EXTRACTSCAN": "28452", "SCANS": "28452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-0923000000-b7c0c7b65c8462badfca"}, "peaks": [[116.073303, 457.0], [160.837097, 571.0], [162.8405, 811.0], [169.132706, 999.0], [170.139099, 898.0], [209.128098, 153.0], [213.123596, 116.0], [214.125793, 814.0], [283.218506, 89.0], [327.206085, 623.0], [327.218689, 910.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 273.2825 Da; putative annotation: N/A; putative formula: C20H35NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349992", "EXTRACTSCAN": "28453", "SCANS": "28453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200200000-ca22d17a3bc9997115b5"}, "peaks": [[55.018101, 15.0], [57.033699, 50.0], [59.0131, 100.0], [67.018204, 24.0], [68.994797, 31.0], [71.013199, 172.0], [72.0448, 28.0], [72.9925, 94.0], [74.024101, 999.0], [75.008102, 18.0], [75.027496, 20.0], [85.028999, 245.0], [87.008301, 53.0], [89.024101, 15.0], [95.013496, 65.0], [96.959801, 14.0], [112.985802, 21.0], [113.024498, 307.0], [115.003799, 19.0], [133.014404, 20.0], [175.024704, 140.0], [205.123398, 17.0], [381.156189, 67.0], [402.301514, 18.0], [448.307312, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-HYDROXY-3-METHYLBENZOIC ACID (delta mass: 27.9377 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_98RZM_GW-9591-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run655:scan:1657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349993", "EXTRACTSCAN": "28454", "SCANS": "28454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-3900000000-77d93012919a87f5b687"}, "peaks": [[59.013802, 226.0], [60.644501, 41.0], [64.213203, 50.0], [71.013802, 139.0], [89.024696, 62.0], [90.9981, 282.0], [92.026703, 179.0], [94.993202, 108.0], [108.021797, 199.0], [108.025398, 46.0], [116.974403, 45.0], [120.021797, 73.0], [121.0298, 122.0], [122.959297, 75.0], [134.988007, 999.0], [136.016998, 68.0], [147.900406, 56.0], [147.907898, 106.0], [147.915405, 141.0], [147.923706, 123.0], [147.931503, 78.0], [147.938904, 78.0], [147.947296, 69.0], [150.954407, 69.0], [151.040298, 58.0], [173.503693, 58.0], [178.231796, 42.0], [178.977798, 236.0], [179.035095, 478.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 620.1953 Da; putative annotation: N/A; putative formula: C26H36O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "799.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349994", "EXTRACTSCAN": "28455", "SCANS": "28455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4930000000-f0e9b59e1533271c4303"}, "peaks": [[57.440701, 52.0], [59.012199, 82.0], [71.012299, 237.0], [73.028, 70.0], [74.349297, 55.0], [75.773201, 65.0], [85.028099, 116.0], [85.545601, 50.0], [87.113701, 55.0], [89.023102, 461.0], [91.799202, 84.0], [101.022903, 228.0], [113.022903, 323.0], [119.033501, 174.0], [125.022903, 222.0], [131.033997, 68.0], [135.043594, 125.0], [143.033798, 91.0], [146.984299, 76.0], [149.024307, 78.0], [151.038895, 999.0], [161.023407, 94.0], [161.043594, 122.0], [179.054703, 144.0], [221.066193, 186.0], [253.071396, 793.0], [355.102905, 215.0], [383.120514, 68.0], [588.652283, 66.0], [670.080688, 81.0], [670.212097, 65.0], [736.888306, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 264.0191 Da; putative annotation: N/A; putative formula: C12H9O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_5_HILICneg:scan:13950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349995", "EXTRACTSCAN": "28456", "SCANS": "28456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008i-9334000000-fd0cca77a013fb83696c"}, "peaks": [[48.812901, 130.0], [54.795101, 132.0], [59.014198, 474.0], [71.014198, 331.0], [81.110703, 129.0], [89.024498, 647.0], [93.198402, 131.0], [101.024399, 379.0], [116.425301, 163.0], [119.036499, 184.0], [161.048401, 149.0], [221.0672, 240.0], [242.003906, 137.0], [246.085999, 141.0], [250.963806, 135.0], [260.065399, 168.0], [383.121307, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 371.9845 Da; putative annotation: N/A; putative formula: C10H16O7P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:9581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349996", "EXTRACTSCAN": "28457", "SCANS": "28457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5921000000-ec46ab378e4859f61494"}, "peaks": [[54.0877, 32.0], [54.418499, 37.0], [59.013, 369.0], [64.057503, 41.0], [64.307999, 37.0], [67.437798, 38.0], [67.702103, 41.0], [67.767403, 37.0], [71.013, 231.0], [72.7397, 36.0], [79.327904, 39.0], [83.049599, 161.0], [85.0289, 148.0], [88.987503, 61.0], [89.024002, 259.0], [90.3554, 52.0], [91.9133, 42.0], [94.649597, 46.0], [99.0084, 63.0], [101.024101, 81.0], [103.003304, 44.0], [110.099503, 40.0], [110.829498, 45.0], [112.985397, 999.0], [113.0243, 447.0], [119.034798, 146.0], [125.0242, 105.0], [131.034897, 45.0], [132.416702, 46.0], [137.0746, 45.0], [151.003693, 90.0], [165.3246, 47.0], [169.014206, 258.0], [176.816498, 40.0], [179.055801, 93.0], [189.055801, 72.0], [189.091904, 184.0], [200.048203, 58.0], [215.071396, 147.0], [264.994293, 51.0], [284.032593, 164.0], [285.0401, 321.0], [300.998993, 93.0], [307.022491, 102.0], [325.144196, 113.0], [335.178314, 49.0], [337.108307, 48.0], [382.183105, 50.0], [438.615692, 49.0], [483.05249, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 314.1005 Da; putative annotation: N/A; putative formula: C17H19N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B5p:scan:2446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349997", "EXTRACTSCAN": "28458", "SCANS": "28458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-3901600000-29038afceb4b38df4b52"}, "peaks": [[53.019299, 52.0], [59.012402, 259.0], [71.012299, 144.0], [73.028, 67.0], [85.028198, 51.0], [87.007301, 10.0], [89.022903, 112.0], [97.027901, 25.0], [101.023003, 171.0], [103.038597, 139.0], [119.033798, 65.0], [125.023201, 144.0], [127.038696, 12.0], [139.002304, 112.0], [143.033798, 12.0], [145.049393, 25.0], [154.013306, 11.0], [154.026093, 473.0], [155.029694, 11.0], [163.060196, 109.0], [167.033798, 24.0], [169.049606, 342.0], [247.082596, 45.0], [269.103394, 22.0], [307.103485, 97.0], [327.051208, 13.0], [345.061615, 82.0], [477.104401, 113.0], [477.162415, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 375.5193 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1164.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:SA-2:scan:3700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349998", "EXTRACTSCAN": "28459", "SCANS": "28459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uyr-0183911800-8f30d3919a18a75e7f30"}, "peaks": [[171.006302, 59.0], [185.291, 57.0], [195.598297, 61.0], [225.186005, 72.0], [229.8284, 66.0], [249.992493, 53.0], [253.216599, 64.0], [262.183899, 58.0], [281.249115, 495.0], [283.263885, 387.0], [317.280304, 59.0], [337.31189, 271.0], [339.156586, 62.0], [346.054504, 58.0], [391.613586, 61.0], [407.219788, 76.0], [417.23999, 195.0], [419.255493, 594.0], [419.341003, 66.0], [435.251587, 140.0], [437.266815, 242.0], [518.419373, 71.0], [568.385498, 62.0], [578.356384, 61.0], [696.857422, 91.0], [696.892029, 96.0], [701.51178, 999.0], [717.266479, 65.0], [788.545105, 158.0], [791.931702, 65.0], [1094.19043, 67.0], [1163.747681, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 271.0638 Da; putative annotation: N/A; putative formula: C11H9N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:1791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017349999", "EXTRACTSCAN": "28460", "SCANS": "28460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9318000000-280e23964767ab8af30e"}, "peaks": [[72.907997, 15.0], [78.957497, 999.0], [80.783401, 18.0], [88.177399, 15.0], [96.967903, 326.0], [96.974503, 25.0], [129.554901, 15.0], [134.045395, 239.0], [135.029694, 22.0], [138.978699, 41.0], [150.978104, 33.0], [166.213394, 20.0], [167.019394, 64.0], [185.3293, 17.0], [192.988998, 39.0], [210.233597, 18.0], [210.998703, 112.0], [220.253998, 47.0], [289.389008, 18.0], [346.053802, 964.0], [347.056702, 163.0], [368.035187, 143.0], [369.019012, 98.0], [500.074493, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 590.3476 Da; putative annotation: N/A; putative formula: C35H50N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:9301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350000", "EXTRACTSCAN": "28461", "SCANS": "28461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-4910001000-9a45187b4867a1d81750"}, "peaks": [[56.384998, 80.0], [59.012901, 499.0], [60.115002, 66.0], [71.012901, 287.0], [72.644997, 64.0], [73.028603, 127.0], [83.752998, 70.0], [85.028702, 112.0], [87.007896, 89.0], [89.023499, 249.0], [101.023499, 753.0], [103.0392, 140.0], [110.111801, 59.0], [113.023499, 225.0], [115.0756, 999.0], [119.0345, 98.0], [120.103401, 71.0], [139.3965, 62.0], [143.034302, 185.0], [161.044998, 154.0], [163.060593, 155.0], [167.635406, 68.0], [218.048004, 128.0], [238.092194, 75.0], [247.082108, 114.0], [268.319702, 61.0], [303.509888, 96.0], [351.128204, 62.0], [381.616486, 71.0], [481.281494, 268.0], [608.99823, 69.0], [609.327087, 92.0], [627.340027, 220.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 620.4135 Da; putative annotation: N/A; putative formula: C32H60O11)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.459000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350001", "EXTRACTSCAN": "28462", "SCANS": "28462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff0-9600000400-63755786b375821f2f78"}, "peaks": [[71.012299, 474.0], [73.028099, 177.0], [75.901398, 39.0], [83.012299, 239.0], [85.028, 401.0], [85.999603, 58.0], [87.469398, 56.0], [89.023003, 207.0], [95.012398, 67.0], [97.028, 90.0], [97.0644, 126.0], [98.067802, 47.0], [99.007202, 100.0], [101.022903, 594.0], [111.007401, 169.0], [112.015099, 49.0], [113.023003, 356.0], [119.033997, 48.0], [123.042999, 46.0], [124.013901, 41.0], [125.023499, 74.0], [128.229706, 51.0], [161.044403, 75.0], [328.538696, 48.0], [345.808197, 47.0], [355.321808, 66.0], [483.542603, 44.0], [493.324585, 53.0], [601.397705, 129.0], [679.424927, 85.0], [775.638489, 50.0], [781.331787, 57.0], [781.458923, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 220.1824 Da; putative annotation: N/A; putative formula: C15H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_28:scan:2834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350002", "EXTRACTSCAN": "28463", "SCANS": "28463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9428000000-964ccbed6057b691b1f7"}, "peaks": [[57.033298, 45.0], [59.012501, 75.0], [68.9944, 23.0], [69.782402, 17.0], [71.012802, 176.0], [72.991898, 85.0], [75.007599, 563.0], [75.3806, 18.0], [79.956001, 22.0], [83.012199, 20.0], [85.028397, 468.0], [87.007401, 95.0], [89.022903, 37.0], [89.088699, 19.0], [95.012398, 51.0], [95.203903, 17.0], [99.007401, 62.0], [112.984299, 80.0], [113.023201, 447.0], [115.002701, 33.0], [116.0103, 36.0], [117.018097, 37.0], [120.711998, 17.0], [124.006302, 24.0], [129.018204, 42.0], [130.085693, 19.0], [130.997101, 28.0], [157.013, 34.0], [175.022797, 64.0], [187.016205, 20.0], [188.070007, 58.0], [198.997894, 28.0], [206.984802, 23.0], [219.174606, 95.0], [226.991501, 33.0], [232.061203, 124.0], [233.063995, 62.0], [246.998703, 30.0], [277.179993, 24.0], [290.112091, 21.0], [306.979187, 22.0], [314.986298, 32.0], [334.985596, 22.0], [354.994385, 22.0], [374.991486, 31.0], [377.194489, 31.0], [394.169586, 20.0], [394.226196, 392.0], [394.98819, 55.0], [395.206207, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 342.1913 Da; putative annotation: N/A; putative formula: C16H30N4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350003", "EXTRACTSCAN": "28464", "SCANS": "28464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vx-9700000000-de52fca6cace2d88a525"}, "peaks": [[57.034302, 71.0], [59.013699, 467.0], [69.863899, 39.0], [71.014, 425.0], [72.045601, 224.0], [72.993202, 163.0], [75.008904, 177.0], [85.0299, 509.0], [85.041, 76.0], [87.009201, 178.0], [95.014297, 66.0], [98.036697, 107.0], [99.009399, 165.0], [103.004402, 59.0], [113.025497, 564.0], [127.052299, 168.0], [137.830002, 47.0], [140.047501, 76.0], [143.108704, 999.0], [144.111893, 61.0], [161.843201, 44.0], [171.982407, 39.0], [175.026398, 103.0], [197.068604, 201.0], [319.140503, 60.0], [385.017395, 48.0], [428.226288, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 199.1948 Da; putative annotation: N/A; putative formula: C12H25NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_52_EMR_04_24_DK_Hilic_neg-EMR_04_24_DK:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350004", "EXTRACTSCAN": "28465", "SCANS": "28465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-7901800000-cd0394b032aae9c65ed2"}, "peaks": [[41.998798, 999.0], [89.023697, 13.0], [102.055199, 881.0], [141.071899, 64.0], [166.063004, 35.0], [170.048706, 35.0], [184.068893, 83.0], [198.182907, 76.0], [283.270203, 68.0], [297.291992, 35.0], [368.328613, 39.0], [369.309296, 169.0], [412.179688, 687.0], [412.315704, 399.0], [412.343414, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzamide, N-1H-pyrrolo[2,3-c]pyridin-5-yl- (delta mass: 120.0289 Da; putative annotation: N/A; putative formula: CH4N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_500:scan:7568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350005", "EXTRACTSCAN": "28466", "SCANS": "28466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0910000000-1aceab97cc5a18a3f533"}, "peaks": [[65.9981, 88.0], [74.412003, 14.0], [75.735802, 13.0], [78.036201, 12.0], [109.029503, 18.0], [113.773003, 12.0], [119.013702, 66.0], [120.045799, 20.0], [130.0298, 700.0], [131.037598, 101.0], [132.587906, 15.0], [138.266098, 14.0], [148.040405, 27.0], [158.024704, 999.0], [159.032593, 145.0], [160.040497, 79.0], [186.020096, 26.0], [199.229095, 14.0], [231.090607, 73.0], [232.073502, 38.0], [248.4655, 13.0], [259.084686, 238.0], [260.091003, 20.0], [353.289307, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-hydroxy-3-(3-methylbut-2-enyl)benzoic acid (delta mass: 74.0004 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:3897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350006", "EXTRACTSCAN": "28467", "SCANS": "28467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1790000000-51f8f9d08e210efe4ea3"}, "peaks": [[71.794601, 31.0], [93.033401, 42.0], [95.049202, 30.0], [96.959198, 132.0], [97.028397, 31.0], [103.459198, 26.0], [108.019997, 24.0], [109.028198, 57.0], [121.028198, 81.0], [123.0438, 37.0], [135.043701, 38.0], [137.0233, 163.0], [138.031006, 85.0], [139.038803, 89.0], [149.023804, 53.0], [150.030899, 42.0], [151.038803, 57.0], [152.010101, 80.0], [163.0401, 31.0], [166.026199, 114.0], [167.033295, 158.0], [171.080795, 27.0], [179.033905, 71.0], [180.042007, 367.0], [189.091095, 41.0], [191.070496, 34.0], [199.076004, 82.0], [205.085907, 62.0], [207.100494, 64.0], [217.086594, 122.0], [217.122192, 29.0], [217.159897, 27.0], [235.097504, 505.0], [251.091904, 44.0], [279.088013, 999.0], [279.123688, 181.0], [279.159485, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 78.1045 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:21:scan:2739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350007", "EXTRACTSCAN": "28468", "SCANS": "28468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-d0f5256599f85c21b9ff"}, "peaks": [[67.671204, 85.0], [74.020302, 108.0], [99.308701, 101.0], [130.086594, 113.0], [150.009903, 114.0], [156.139206, 143.0], [184.133606, 999.0], [228.013, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid (delta mass: 134.0471 Da; putative annotation: N/A; putative formula: C7H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_F_NEG:scan:1906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350008", "EXTRACTSCAN": "28469", "SCANS": "28469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-1ecbce64624a38227e9f"}, "peaks": [[59.014, 16.0], [212.084106, 68.0], [213.086899, 138.0], [241.073395, 100.0], [242.076996, 84.0], [255.089706, 301.0], [256.092712, 999.0], [376.136414, 53.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 252.1721 Da; putative annotation: 2-Dec-9-enylpentanedioic acid; putative formula: C15H24O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-2-E118_IR002__111:scan:1025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350009", "EXTRACTSCAN": "28470", "SCANS": "28470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9300000000-1472c8ca4dd780b0cb45"}, "peaks": [[55.0172, 104.0], [55.574402, 46.0], [57.032902, 95.0], [59.012199, 463.0], [67.735901, 47.0], [71.012199, 999.0], [71.637001, 43.0], [73.027802, 397.0], [75.649101, 45.0], [83.0121, 108.0], [85.027702, 670.0], [95.012199, 61.0], [95.219101, 47.0], [96.159203, 48.0], [99.007004, 109.0], [101.022697, 717.0], [113.022797, 229.0], [161.044205, 118.0], [176.040894, 58.0], [180.024597, 54.0], [185.678299, 51.0], [265.560303, 54.0], [280.009613, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(1H-Indol-3-yl)-4-oxobutanoic acid (delta mass: 18.0103 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:2322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350010", "EXTRACTSCAN": "28471", "SCANS": "28471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5920000000-ab2e1a64148b199daf16"}, "peaks": [[51.329601, 15.0], [55.017601, 36.0], [63.5294, 13.0], [70.028603, 240.0], [70.557701, 32.0], [70.5616, 28.0], [72.044197, 28.0], [80.8069, 16.0], [82.028801, 71.0], [93.033501, 19.0], [99.002502, 19.0], [99.007599, 999.0], [99.017197, 19.0], [107.049202, 22.0], [117.033501, 17.0], [119.048698, 23.0], [119.884804, 14.0], [121.028099, 47.0], [123.0438, 44.0], [131.036301, 31.0], [132.044403, 18.0], [133.028397, 67.0], [133.052002, 609.0], [134.049194, 23.0], [134.059799, 983.0], [134.070404, 18.0], [148.038605, 21.0], [160.038696, 22.0], [162.0271, 17.0], [163.074997, 128.0], [190.086502, 546.0], [190.103897, 30.0], [196.401703, 14.0], [216.065399, 105.0], [224.804703, 17.0], [234.076797, 485.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 180.0141 Da; putative annotation: N/A; putative formula: C3H8N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:6848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350011", "EXTRACTSCAN": "28472", "SCANS": "28472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9307000000-e9b86cdb377790199186"}, "peaks": [[55.0187, 17.0], [57.0345, 33.0], [58.0061, 14.0], [59.013901, 179.0], [64.263, 13.0], [71.014, 181.0], [72.992897, 38.0], [75.008904, 510.0], [77.573502, 13.0], [78.959, 47.0], [83.013397, 26.0], [85.029503, 57.0], [87.009102, 63.0], [89.024696, 86.0], [97.029503, 23.0], [99.008797, 26.0], [101.024696, 92.0], [103.145401, 13.0], [104.414597, 14.0], [111.008698, 20.0], [113.0242, 42.0], [119.035301, 62.0], [129.019699, 94.0], [138.332199, 12.0], [141.019394, 47.0], [143.0354, 13.0], [148.528, 12.0], [158.189804, 13.0], [159.029907, 65.0], [161.045502, 18.0], [177.034698, 29.0], [178.1297, 12.0], [179.0504, 17.0], [194.047302, 12.0], [213.050003, 20.0], [213.074295, 38.0], [221.048004, 17.0], [304.8349, 44.0], [321.037994, 38.0], [338.8013, 16.0], [357.054291, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 363.298 Da; putative annotation: N/A; putative formula: C20H37N5O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:3283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350012", "EXTRACTSCAN": "28473", "SCANS": "28473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9500000000-6d88cc2dad1904dd53e9"}, "peaks": [[53.023201, 95.0], [55.017502, 89.0], [56.2841, 96.0], [59.0126, 602.0], [61.987099, 132.0], [65.386398, 103.0], [71.012398, 919.0], [73.028, 297.0], [74.3517, 93.0], [83.012299, 190.0], [85.028198, 495.0], [87.164597, 105.0], [89.022797, 128.0], [91.798302, 312.0], [97.1269, 95.0], [101.023102, 999.0], [102.152, 111.0], [102.301003, 153.0], [113.023102, 478.0], [125.407501, 103.0], [161.044006, 178.0], [174.9552, 229.0], [189.386993, 119.0], [307.551697, 108.0], [395.033112, 111.0], [408.499603, 139.0], [493.333588, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 51.0107 Da; putative annotation: N/A; putative formula: C3HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:1326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350013", "EXTRACTSCAN": "28474", "SCANS": "28474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-f4810c4f27492bc8892d"}, "peaks": [[50.003201, 16.0], [52.019001, 12.0], [55.018501, 26.0], [59.0135, 17.0], [65.998497, 15.0], [66.034798, 202.0], [68.014099, 125.0], [70.029602, 12.0], [71.013702, 34.0], [81.022003, 39.0], [82.023903, 12.0], [82.029701, 437.0], [82.033699, 11.0], [83.013802, 17.0], [94.029602, 80.0], [96.045197, 14.0], [99.925797, 106.0], [110.006699, 13.0], [110.024597, 999.0], [115.920502, 25.0], [122.024498, 134.0], [124.040199, 14.0], [140.035095, 91.0], [152.034897, 27.0], [199.977905, 41.0], [200.056595, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 810.2656 Da; putative annotation: N/A; putative formula: C37H38N12O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350014", "EXTRACTSCAN": "28475", "SCANS": "28475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-b74e3680a9544dde5975"}, "peaks": [[85.028503, 169.0], [87.007698, 21.0], [89.0233, 142.0], [95.012901, 116.0], [101.023399, 48.0], [113.023399, 999.0], [119.033897, 42.0], [125.023598, 16.0], [131.033997, 23.0], [143.033997, 75.0], [161.0448, 568.0], [161.067307, 11.0], [179.055603, 182.0], [221.555695, 19.0], [341.109589, 93.0], [503.164795, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 810.2676 Da; putative annotation: N/A; putative formula: C48H42O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1475.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350015", "EXTRACTSCAN": "28476", "SCANS": "28476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0901000000-2ee5593f05648e218252"}, "peaks": [[113.023399, 999.0], [119.033997, 30.0], [125.023399, 11.0], [131.034302, 15.0], [143.034195, 79.0], [161.0448, 596.0], [179.055496, 239.0], [303.152191, 22.0], [341.109314, 260.0], [503.162109, 147.0], [665.21582, 83.0], [827.270325, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 67.9845 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:4960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350016", "EXTRACTSCAN": "28477", "SCANS": "28477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9600000000-d87610cb36eb94143c81"}, "peaks": [[55.018299, 68.0], [59.012402, 203.0], [59.012798, 367.0], [59.013302, 499.0], [59.013699, 401.0], [59.014099, 231.0], [59.014599, 74.0], [71.011703, 93.0], [71.012199, 361.0], [71.012802, 691.0], [71.013397, 999.0], [71.013901, 877.0], [71.014503, 531.0], [71.015099, 214.0], [72.991898, 117.0], [72.9925, 201.0], [72.993103, 225.0], [72.993698, 152.0], [75.008797, 70.0], [89.023102, 190.0], [89.023903, 323.0], [89.024696, 383.0], [89.025497, 274.0], [89.026299, 149.0], [101.021599, 139.0], [101.022499, 414.0], [101.023499, 706.0], [101.024498, 876.0], [101.025398, 652.0], [101.026398, 367.0], [101.027397, 121.0], [114.935997, 69.0], [116.9319, 144.0], [116.933098, 256.0], [116.934303, 337.0], [116.935501, 263.0], [116.936699, 151.0], [119.034401, 77.0], [119.035599, 71.0], [137.035202, 68.0], [137.036697, 76.0], [149.042404, 76.0], [149.044205, 120.0], [149.045898, 135.0], [149.047607, 108.0], [179.053894, 83.0], [179.056198, 115.0], [179.058395, 109.0], [179.060699, 70.0], [217.029999, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 690.3574 Da; putative annotation: N/A; putative formula: C32H54N2O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:5234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350017", "EXTRACTSCAN": "28478", "SCANS": "28478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-6912000020-defe693c7545c8a99b8a"}, "peaks": [[60.187, 95.0], [64.191498, 104.0], [65.352303, 105.0], [67.696701, 102.0], [71.012802, 354.0], [73.028297, 178.0], [83.012802, 102.0], [83.363602, 106.0], [85.028397, 134.0], [89.023399, 493.0], [93.607697, 90.0], [101.023201, 999.0], [108.289101, 92.0], [113.0233, 238.0], [119.033699, 295.0], [125.875702, 98.0], [143.033707, 115.0], [154.488297, 119.0], [156.807098, 108.0], [161.044693, 146.0], [162.770905, 111.0], [167.632294, 99.0], [215.672806, 394.0], [303.498596, 268.0], [339.923492, 100.0], [340.591187, 114.0], [352.168304, 120.0], [491.800507, 121.0], [774.943298, 101.0], [798.988281, 116.0], [807.399109, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 406.1278 Da; putative annotation: N/A; putative formula: C21H18N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_B_Nov_m1:scan:1078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350018", "EXTRACTSCAN": "28479", "SCANS": "28479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-0723dcf6f6dee0c29e29"}, "peaks": [[55.014, 26.0], [57.029499, 167.0], [59.008598, 20.0], [61.983002, 70.0], [69.940201, 18.0], [71.0084, 48.0], [74.0196, 20.0], [78.954697, 43.0], [79.953102, 49.0], [80.961304, 42.0], [83.009903, 46.0], [84.018303, 15.0], [85.026199, 999.0], [86.029503, 39.0], [87.005997, 20.0], [88.037598, 27.0], [96.007599, 29.0], [98.023697, 10.0], [111.007797, 125.0], [113.034599, 31.0], [113.071098, 22.0], [114.055099, 23.0], [116.070602, 33.0], [121.028603, 87.0], [124.007004, 28.0], [127.050201, 26.0], [128.034393, 58.0], [129.018402, 291.0], [129.102402, 19.0], [130.086502, 89.0], [147.029297, 70.0], [149.023499, 20.0], [151.038895, 39.0], [153.054993, 69.0], [166.062698, 17.0], [173.008499, 102.0], [180.1017, 14.0], [191.019104, 77.0], [197.044998, 180.0], [198.047806, 17.0], [225.076706, 96.0], [265.071899, 40.0], [293.103394, 41.0], [327.071686, 49.0], [354.2052, 15.0], [355.103302, 21.0], [371.061707, 37.0], [417.107391, 15.0], [555.316284, 40.0], [597.350586, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 823.5747 Da; putative annotation: N/A; putative formula: C53H77NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1002.630000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:14556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350019", "EXTRACTSCAN": "28480", "SCANS": "28480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1940000010-e3068c92c95bbbf1bde7"}, "peaks": [[71.012299, 91.0], [73.027802, 14.0], [78.957603, 27.0], [83.012604, 12.0], [85.027901, 17.0], [87.007103, 26.0], [89.022797, 126.0], [97.027702, 20.0], [101.022903, 117.0], [113.022697, 111.0], [119.033096, 38.0], [125.022697, 14.0], [141.015106, 999.0], [141.846405, 11.0], [143.032593, 65.0], [150.998901, 11.0], [152.994003, 13.0], [153.014893, 29.0], [155.030701, 14.0], [161.043793, 63.0], [165.015503, 14.0], [179.054092, 72.0], [183.002502, 12.0], [183.025299, 11.0], [195.025696, 34.0], [207.025696, 15.0], [221.065308, 80.0], [225.037094, 15.0], [229.580505, 11.0], [243.047104, 516.0], [255.233795, 21.0], [265.006195, 16.0], [280.2612, 23.0], [283.260193, 13.0], [285.056396, 23.0], [305.021698, 14.0], [347.006805, 16.0], [511.017212, 11.0], [536.5, 15.0], [698.550903, 15.0], [860.603882, 110.0], [861.602173, 12.0], [882.588501, 157.0], [883.095581, 12.0], [883.580322, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of lusianthridin (delta mass: 26.0262 Da; putative annotation: N/A; putative formula: CH2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_5c:scan:3973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350020", "EXTRACTSCAN": "28481", "SCANS": "28481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0090000000-03c1e2799f4ca832d08a"}, "peaks": [[78.957703, 102.0], [96.959099, 11.0], [149.070694, 48.0], [158.923798, 31.0], [204.911896, 12.0], [209.070801, 35.0], [223.086395, 73.0], [223.205704, 10.0], [224.094193, 80.0], [224.106903, 40.0], [238.890594, 24.0], [239.080505, 17.0], [239.117706, 27.0], [248.868896, 19.0], [248.931198, 13.0], [251.081497, 37.0], [252.089203, 860.0], [253.092804, 86.0], [266.149994, 15.0], [266.942108, 10.0], [267.112701, 999.0], [267.19519, 24.0], [267.231689, 196.0], [267.267792, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vanillin (delta mass: 27.9937 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:24_0_M_Control_YMS_B12_Neg:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350021", "EXTRACTSCAN": "28482", "SCANS": "28482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0900000000-c6a8169641901744f4f3"}, "peaks": [[71.012199, 10.0], [91.017303, 26.0], [92.025002, 60.0], [95.012199, 120.0], [108.019997, 634.0], [114.934502, 11.0], [119.012299, 26.0], [120.020103, 24.0], [121.028, 43.0], [123.007202, 12.0], [135.0802, 22.0], [136.015106, 263.0], [151.038696, 136.0], [178.8797, 13.0], [179.033905, 999.0], [179.067596, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYURIDINE (delta mass: 15.9948 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080950:Volunteer1_blood_24h_NEG:scan:272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350022", "EXTRACTSCAN": "28483", "SCANS": "28483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0980000000-c87e635dece9c9438c72"}, "peaks": [[82.0298, 48.0], [82.030403, 56.0], [82.030899, 46.0], [110.0224, 55.0], [110.0233, 194.0], [110.024101, 371.0], [110.025002, 474.0], [110.025902, 426.0], [110.026703, 265.0], [110.027603, 102.0], [111.018402, 119.0], [111.019302, 230.0], [111.020103, 294.0], [111.021004, 264.0], [111.021896, 165.0], [111.022797, 65.0], [140.032898, 86.0], [140.034103, 151.0], [140.0354, 182.0], [140.036697, 154.0], [140.037903, 87.0], [152.031601, 53.0], [152.033096, 124.0], [152.0345, 184.0], [152.035904, 191.0], [152.037292, 137.0], [152.038696, 64.0], [153.028397, 42.0], [153.029907, 59.0], [153.031296, 58.0], [153.0327, 38.0], [165.064301, 40.0], [165.065903, 62.0], [165.067505, 66.0], [165.069107, 49.0], [200.048599, 57.0], [200.050705, 292.0], [200.052795, 669.0], [200.054993, 980.0], [200.057098, 999.0], [200.059296, 712.0], [200.061401, 328.0], [200.063507, 71.0], [209.050995, 50.0], [209.053299, 104.0], [209.055603, 141.0], [209.0578, 132.0], [209.060104, 84.0], [243.060196, 33.0], [243.063095, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 504.3355 Da; putative annotation: N/A; putative formula: C32H44N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_lab22_A_NEG_MSMS_rep1:scan:2667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350023", "EXTRACTSCAN": "28484", "SCANS": "28484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9230000000-ea1065d5e363841a8622"}, "peaks": [[50.862, 59.0], [51.777599, 68.0], [53.0741, 60.0], [57.446899, 60.0], [59.014198, 773.0], [68.427696, 71.0], [71.014297, 104.0], [85.939697, 92.0], [87.009399, 103.0], [89.0252, 332.0], [91.453499, 79.0], [92.374496, 999.0], [101.025002, 298.0], [113.025101, 137.0], [140.371002, 77.0], [144.674301, 84.0], [149.0439, 85.0], [154.306793, 71.0], [154.669296, 84.0], [207.057495, 90.0], [255.234695, 701.0], [256.562988, 84.0], [283.087006, 80.0], [301.724915, 75.0], [417.708496, 92.0], [523.05603, 99.0], [543.984985, 102.0], [604.026978, 90.0], [638.021973, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 144.0424 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096935_n:scan:816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350024", "EXTRACTSCAN": "28485", "SCANS": "28485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9220000000-4024bc79551c00527546"}, "peaks": [[52.445, 85.0], [59.012402, 809.0], [59.0149, 133.0], [60.912201, 80.0], [61.062801, 99.0], [63.224499, 85.0], [64.424103, 110.0], [64.431999, 103.0], [66.735298, 87.0], [71.012299, 721.0], [85.027802, 190.0], [89.022903, 999.0], [90.939697, 95.0], [94.048698, 106.0], [97.028099, 209.0], [99.007202, 203.0], [109.163002, 101.0], [113.023499, 109.0], [115.0392, 126.0], [125.023201, 351.0], [136.031403, 98.0], [143.033096, 116.0], [143.429596, 108.0], [149.390305, 114.0], [225.074905, 120.0], [233.067307, 149.0], [249.078003, 115.0], [251.024704, 109.0], [263.014587, 106.0], [267.252899, 101.0], [293.069214, 136.0], [293.102814, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 508.3039 Da; putative annotation: N/A; putative formula: C31H45N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350025", "EXTRACTSCAN": "28486", "SCANS": "28486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-9410005000-61789261f56d543d1a1e"}, "peaks": [[54.324699, 31.0], [59.012402, 121.0], [59.681801, 36.0], [61.987099, 999.0], [71.012604, 188.0], [74.451797, 45.0], [79.5588, 34.0], [87.007698, 48.0], [88.337799, 41.0], [89.023102, 151.0], [91.5326, 41.0], [101.023399, 200.0], [101.287102, 39.0], [105.098099, 38.0], [113.023399, 100.0], [119.033997, 131.0], [131.541199, 47.0], [143.033295, 51.0], [161.0448, 117.0], [166.602203, 43.0], [179.055695, 88.0], [182.382904, 40.0], [293.125214, 207.0], [309.118103, 62.0], [479.303406, 115.0], [509.472412, 36.0], [593.332214, 65.0], [596.937988, 39.0], [635.141785, 40.0], [641.356384, 616.0], [687.362305, 390.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 88.0098 Da; putative annotation: N/A; putative formula: C2H4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:8479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350026", "EXTRACTSCAN": "28487", "SCANS": "28487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07br-6920000000-57fd9910b856a8fd756c"}, "peaks": [[53.108101, 105.0], [56.265598, 93.0], [59.013199, 683.0], [61.987499, 106.0], [62.414398, 118.0], [65.394096, 106.0], [65.888298, 101.0], [71.013199, 524.0], [73.8004, 98.0], [87.0084, 129.0], [89.0242, 790.0], [99.556503, 120.0], [101.0243, 224.0], [105.640198, 130.0], [108.811501, 122.0], [112.777496, 117.0], [112.985497, 356.0], [113.024498, 271.0], [119.035004, 201.0], [121.029404, 320.0], [125.0243, 356.0], [161.133408, 353.0], [167.970001, 144.0], [169.014206, 999.0], [183.544296, 145.0], [187.112793, 581.0], [188.144196, 122.0], [205.087204, 205.0], [205.123199, 327.0], [231.102798, 125.0], [243.066498, 269.0], [249.113495, 447.0], [300.999786, 298.0], [327.123993, 165.0], [433.065186, 112.0], [441.119293, 201.0], [547.307983, 143.0], [560.791687, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 283.8911 Da; putative annotation: N/A; putative formula: C8H-2O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350027", "EXTRACTSCAN": "28488", "SCANS": "28488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3900000000-107ede5810af9f8ad410"}, "peaks": [[59.012001, 167.0], [71.012001, 460.0], [75.011902, 147.0], [83.013397, 206.0], [85.029404, 805.0], [87.010002, 219.0], [88.038902, 136.0], [89.024498, 999.0], [93.034302, 262.0], [95.013298, 186.0], [99.0103, 142.0], [101.0187, 176.0], [101.025398, 564.0], [102.999496, 298.0], [103.006897, 388.0], [107.049599, 186.0], [108.022697, 292.0], [109.029099, 672.0], [111.006599, 340.0], [111.013298, 214.0], [113.0243, 596.0], [115.003899, 141.0], [119.034302, 239.0], [119.041298, 163.0], [122.0271, 169.0], [123.007599, 263.0], [123.041702, 237.0], [123.048897, 201.0], [124.040298, 149.0], [125.019302, 139.0], [125.027397, 239.0], [135.044296, 390.0], [137.026093, 410.0], [141.0233, 170.0], [149.035095, 171.0], [153.019302, 401.0], [153.054306, 136.0], [161.0224, 681.0], [163.034607, 136.0], [163.043793, 138.0], [173.044601, 249.0], [179.041595, 170.0], [191.018906, 303.0], [191.053802, 834.0], [191.0616, 262.0], [193.033905, 200.0], [195.051605, 173.0], [300.994507, 237.0], [301.010193, 139.0], [341.114685, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-phosphosulfate (delta mass: 94.04 Da; putative annotation: N/A; putative formula: C2H2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_E:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350028", "EXTRACTSCAN": "28489", "SCANS": "28489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-ac2dbc6ecca57440a077"}, "peaks": [[79.956802, 26.0], [93.034103, 103.0], [172.991302, 999.0], [173.995102, 15.0], [244.920898, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxybenzaldehyde (delta mass: 57.0317 Da; putative annotation: N/A; putative formula: CH3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:11_1_clavu_M_SAMPLE_OE_5-Media_7_A11_Neg:scan:1909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350029", "EXTRACTSCAN": "28490", "SCANS": "28490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-6900000000-8b19237a078f94d85466"}, "peaks": [[80.012703, 65.0], [81.044296, 414.0], [82.028198, 208.0], [83.023499, 65.0], [91.028702, 999.0], [94.028503, 83.0], [95.023598, 64.0], [96.0075, 207.0], [97.039101, 103.0], [98.023201, 132.0], [107.023201, 115.0], [109.039398, 346.0], [110.023102, 117.0], [121.039299, 191.0], [122.034798, 94.0], [123.0187, 88.0], [123.043602, 216.0], [123.054802, 848.0], [124.049698, 90.0], [125.034203, 160.0], [130.048996, 95.0], [135.019104, 86.0], [137.033905, 91.0], [149.034302, 113.0], [150.054504, 87.0], [151.002396, 67.0], [153.0289, 74.0], [167.0457, 106.0], [194.081207, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.6021 Da; putative annotation: N/A; putative formula: C43H76N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.658000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350030", "EXTRACTSCAN": "28491", "SCANS": "28491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2409100000-e34bbf3fc8b23decd335"}, "peaks": [[59.012699, 70.0], [71.012802, 78.0], [73.028397, 26.0], [83.012901, 12.0], [85.028603, 22.0], [87.008003, 10.0], [89.023499, 90.0], [95.0131, 10.0], [101.023697, 181.0], [113.023804, 89.0], [119.034401, 30.0], [143.034805, 28.0], [161.045502, 136.0], [179.056107, 16.0], [255.233398, 21.0], [309.278595, 17.0], [311.294891, 33.0], [337.310913, 999.0], [365.343811, 13.0], [477.343292, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Hydroxymethyl)-6,7-dimethylquinolin-2-ol (delta mass: 111.0934 Da; putative annotation: N/A; putative formula: C4H9N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run581:scan:2917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350031", "EXTRACTSCAN": "28492", "SCANS": "28492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0090000000-04506b8c42ced29a4c25"}, "peaks": [[202.078796, 182.0], [283.17041, 999.0], [285.185791, 449.0], [286.189301, 81.0], [287.192505, 779.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 116.0088 Da; putative annotation: N/A; putative formula: C8H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:3435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350032", "EXTRACTSCAN": "28493", "SCANS": "28493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1630900000-79d1d5ad1fc779859c64"}, "peaks": [[59.014702, 137.0], [71.016403, 150.0], [89.025597, 168.0], [101.024498, 179.0], [112.941902, 142.0], [113.026199, 355.0], [124.037697, 223.0], [128.036606, 151.0], [133.013504, 51.0], [161.046906, 254.0], [179.055893, 476.0], [213.090302, 195.0], [221.065094, 595.0], [235.045502, 68.0], [301.980713, 116.0], [337.077911, 123.0], [457.047607, 285.0], [457.070099, 190.0], [457.120605, 999.0], [457.148712, 333.0], [457.192108, 428.0], [457.221588, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ357852 Aspirin|Acetyl salicilic acid|2-acetyloxybenzoic acid (delta mass: 384.1783 Da; putative annotation: N/A; putative formula: C19H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096994_n:scan:1240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350033", "EXTRACTSCAN": "28494", "SCANS": "28494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-3922030000-5d089e27a727ca30881b"}, "peaks": [[59.012299, 446.0], [71.012398, 70.0], [75.056297, 50.0], [83.0485, 86.0], [85.027901, 59.0], [89.022797, 76.0], [89.758202, 44.0], [93.033203, 112.0], [101.022903, 119.0], [113.022903, 62.0], [121.027603, 65.0], [135.0439, 49.0], [137.023193, 999.0], [150.215897, 55.0], [151.038193, 54.0], [159.101807, 106.0], [167.033798, 131.0], [168.041702, 69.0], [179.033997, 96.0], [181.049805, 186.0], [187.0961, 78.0], [197.044495, 70.0], [201.112198, 105.0], [239.057297, 81.0], [254.146606, 51.0], [257.082306, 95.0], [265.105499, 160.0], [289.071808, 101.0], [311.077301, 120.0], [317.529785, 54.0], [338.512787, 55.0], [367.965088, 53.0], [371.149811, 238.0], [443.191895, 79.0], [495.149414, 95.0], [519.223083, 418.0], [520.782593, 57.0], [552.19458, 64.0], [563.212097, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 161.9646 Da; putative annotation: N/A; putative formula: C3H3N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:3350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350034", "EXTRACTSCAN": "28495", "SCANS": "28495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0470-7901000000-663095cc5bea17315fe3"}, "peaks": [[57.0331, 165.0], [59.012501, 493.0], [71.012398, 582.0], [72.991699, 440.0], [73.028099, 94.0], [75.007301, 553.0], [79.955902, 249.0], [85.028099, 939.0], [87.007401, 200.0], [89.023003, 174.0], [95.012398, 162.0], [96.958801, 71.0], [99.007301, 232.0], [100.002701, 151.0], [101.022903, 84.0], [103.002403, 91.0], [113.023102, 999.0], [113.034698, 74.0], [115.002602, 109.0], [117.018097, 83.0], [124.006401, 79.0], [127.050003, 79.0], [133.012894, 157.0], [134.036301, 112.0], [138.054794, 210.0], [144.044098, 138.0], [147.031494, 83.0], [148.039001, 101.0], [149.059494, 210.0], [150.054993, 91.0], [151.038605, 86.0], [154.995193, 193.0], [156.954605, 66.0], [158.950302, 106.0], [161.023193, 243.0], [162.054596, 121.0], [165.040695, 701.0], [174.9552, 76.0], [175.024094, 66.0], [178.050201, 110.0], [179.056305, 141.0], [184.949402, 69.0], [196.060104, 272.0], [209.066406, 216.0], [216.921402, 88.0], [230.012695, 91.0], [301.084686, 123.0], [320.124298, 74.0], [341.084595, 209.0], [347.170502, 178.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 214.2296 Da; putative annotation: N/A; putative formula: C10H26N6O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_G2_248:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350035", "EXTRACTSCAN": "28496", "SCANS": "28496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mb9-9600000000-8e73a7a5118c51b63d2d"}, "peaks": [[55.017799, 156.0], [59.012798, 598.0], [61.000801, 103.0], [64.933701, 106.0], [71.013, 680.0], [73.028801, 355.0], [75.963303, 98.0], [81.223701, 107.0], [81.995903, 128.0], [83.013397, 211.0], [85.0289, 505.0], [85.339104, 111.0], [94.196602, 114.0], [95.013702, 106.0], [99.008598, 185.0], [101.024002, 999.0], [103.111099, 107.0], [108.5112, 137.0], [113.024399, 465.0], [116.7229, 116.0], [126.558998, 98.0], [138.785995, 127.0], [149.208405, 137.0], [152.520706, 140.0], [161.045197, 190.0], [199.243393, 121.0], [226.923706, 121.0], [316.168701, 119.0], [375.27301, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 59.9555 Da; putative annotation: N/A; putative formula: CHO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1686_Naive_plus_ABX_gut_P79_20200815073808:scan:172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350036", "EXTRACTSCAN": "28497", "SCANS": "28497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9101000000-ec9c65cb1ad6e8cdc5ea"}, "peaks": [[51.936298, 16.0], [59.0089, 20.0], [71.239304, 23.0], [78.954803, 999.0], [96.959297, 31.0], [96.968597, 734.0], [98.590599, 19.0], [112.928299, 18.0], [125.0, 46.0], [138.978806, 34.0], [160.960907, 46.0], [168.718307, 18.0], [180.906494, 36.0], [198.917404, 44.0], [199.037003, 89.0], [199.053101, 21.0], [238.086899, 19.0], [259.022705, 151.0], [300.866211, 208.0], [318.977295, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 133.0428 Da; putative annotation: N/A; putative formula: C2H7N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C9_Hand_swab_pre_Mango_170406182552:scan:1677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350037", "EXTRACTSCAN": "28498", "SCANS": "28498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6y-9374280000-9474f34cbec65293dab3"}, "peaks": [[56.675999, 17.0], [57.033401, 27.0], [57.473099, 17.0], [59.0131, 331.0], [60.016399, 22.0], [61.9874, 78.0], [68.994904, 20.0], [71.013, 346.0], [72.016197, 34.0], [72.992401, 20.0], [73.028503, 125.0], [83.013397, 28.0], [85.028801, 109.0], [89.023903, 146.0], [97.029404, 29.0], [99.008301, 129.0], [100.012001, 23.0], [101.0242, 289.0], [101.198799, 20.0], [102.027603, 31.0], [112.985802, 31.0], [113.024498, 88.0], [115.039902, 21.0], [117.048401, 19.0], [125.024101, 24.0], [131.035004, 25.0], [152.181107, 19.0], [177.092102, 24.0], [217.351105, 22.0], [279.140198, 132.0], [280.142395, 236.0], [281.146088, 120.0], [282.150391, 34.0], [298.157104, 38.0], [299.165314, 719.0], [300.169098, 735.0], [359.492798, 23.0], [461.220703, 168.0], [462.216614, 263.0], [499.499298, 25.0], [593.253479, 334.0], [594.254517, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 84.0131 Da; putative annotation: N/A; putative formula: C4H5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run291:scan:1287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350038", "EXTRACTSCAN": "28499", "SCANS": "28499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4941000000-a37ed10a29f4f72d0f6f"}, "peaks": [[59.013699, 204.0], [71.013702, 98.0], [73.029297, 86.0], [75.008698, 32.0], [83.013901, 46.0], [85.029503, 66.0], [86.000801, 84.0], [87.008598, 112.0], [89.0243, 66.0], [94.995796, 25.0], [96.959999, 114.0], [97.065903, 77.0], [99.008698, 91.0], [101.024399, 142.0], [110.635803, 24.0], [111.008797, 172.0], [112.1119, 27.0], [113.024399, 121.0], [115.076599, 32.0], [119.050201, 130.0], [120.087196, 24.0], [121.029198, 27.0], [123.045097, 34.0], [129.019302, 134.0], [141.019501, 66.0], [147.902496, 56.0], [147.912201, 74.0], [147.922302, 77.0], [147.931702, 49.0], [147.940598, 27.0], [153.871704, 25.0], [159.022507, 30.0], [159.029907, 714.0], [159.066193, 180.0], [161.045807, 55.0], [161.184097, 25.0], [163.039902, 37.0], [173.500595, 29.0], [177.618607, 28.0], [185.081696, 94.0], [202.078796, 999.0], [202.095901, 43.0], [202.101196, 94.0], [241.108093, 32.0], [275.113312, 42.0], [303.134491, 50.0], [306.732208, 24.0], [321.065399, 169.0], [321.119293, 82.0], [321.155914, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 759.8313 Da; putative annotation: N/A; putative formula: C12H24O17S10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1460.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:OA-5:scan:3997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350039", "EXTRACTSCAN": "28500", "SCANS": "28500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000200-61030a6bcb04af231550"}, "peaks": [[253.217697, 113.0], [254.2211, 11.0], [255.2323, 48.0], [281.248108, 999.0], [282.252014, 76.0], [283.255096, 12.0], [309.280701, 26.0], [417.240112, 15.0], [418.243805, 12.0], [418.273712, 18.0], [436.282104, 56.0], [464.314209, 14.0], [698.643372, 11.0], [700.531372, 188.0], [716.523804, 27.0], [728.557129, 40.0], [742.540283, 26.0], [744.553223, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 234.2351 Da; putative annotation: N/A; putative formula: C17H30)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ80_neg_1:scan:4919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350040", "EXTRACTSCAN": "28501", "SCANS": "28501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1019000000-c4ab28bae2f915e28372"}, "peaks": [[54.8988, 22.0], [59.012901, 235.0], [69.033501, 33.0], [71.012802, 116.0], [78.917702, 29.0], [78.957901, 46.0], [80.915604, 53.0], [96.958603, 76.0], [98.954597, 38.0], [106.369301, 25.0], [116.9272, 41.0], [187.681, 24.0], [225.198898, 55.0], [228.989304, 40.0], [238.993896, 42.0], [251.237503, 54.0], [256.983795, 50.0], [258.997192, 35.0], [266.985992, 36.0], [278.984406, 81.0], [293.248291, 49.0], [298.994385, 52.0], [302.983307, 149.0], [304.544495, 27.0], [311.26001, 195.0], [314.986908, 43.0], [321.278015, 100.0], [322.989014, 78.0], [323.258911, 219.0], [325.184692, 542.0], [339.289795, 55.0], [342.988312, 100.0], [347.259705, 287.0], [362.994202, 37.0], [365.223206, 44.0], [365.270386, 552.0], [374.498505, 24.0], [382.891388, 38.0], [382.987091, 50.0], [383.188293, 157.0], [383.278809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 682.3899 Da; putative annotation: N/A; putative formula: C32H62N2O9S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350041", "EXTRACTSCAN": "28502", "SCANS": "28502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5400329000-18b106076db73d60df53"}, "peaks": [[59.012501, 86.0], [68.641899, 23.0], [69.912399, 25.0], [71.012497, 304.0], [73.028198, 83.0], [83.012497, 61.0], [85.028297, 134.0], [87.916901, 25.0], [89.022903, 42.0], [89.753899, 27.0], [99.007599, 47.0], [101.023201, 270.0], [113.023102, 193.0], [121.494003, 26.0], [125.894203, 26.0], [161.0448, 75.0], [195.4646, 29.0], [391.300903, 41.0], [411.326996, 132.0], [412.331696, 40.0], [429.337311, 100.0], [455.315186, 144.0], [471.993591, 32.0], [473.328705, 44.0], [587.39563, 40.0], [588.397888, 50.0], [589.40332, 120.0], [590.405701, 47.0], [591.397827, 35.0], [635.38031, 999.0], [636.385376, 306.0], [843.436523, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pinanethromboxane A2 (delta mass: 114.0683 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094477:A_castellanii_ves_Neff_L_3_Neg_05Sep18_Brandi-WCSH7803:scan:828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350042", "EXTRACTSCAN": "28503", "SCANS": "28503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0007900000-9a92df461cc3448aebc3"}, "peaks": [[137.050797, 17.0], [155.091705, 62.0], [229.207397, 18.0], [293.308594, 15.0], [301.28479, 10.0], [307.323792, 20.0], [317.314911, 17.0], [319.300415, 16.0], [327.332092, 35.0], [329.317902, 12.0], [331.2612, 40.0], [333.234009, 115.0], [337.328888, 33.0], [345.272491, 139.0], [351.275208, 49.0], [353.324402, 11.0], [355.381714, 11.0], [359.252991, 11.0], [361.3237, 27.0], [371.283203, 213.0], [373.291809, 37.0], [375.285309, 98.0], [389.278107, 725.0], [399.421814, 10.0], [401.426514, 10.0], [403.416901, 32.0], [409.333496, 16.0], [427.379913, 261.0], [429.353912, 11.0], [443.444794, 20.0], [445.366211, 218.0], [453.353912, 227.0], [461.356689, 27.0], [471.364502, 999.0], [489.44989, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Quinoxalinedione, 6-chloro-1,4-dihydro- (delta mass: 27.8888 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.885000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:8850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350043", "EXTRACTSCAN": "28504", "SCANS": "28504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-de5a704f8abb61694d86"}, "peaks": [[54.4715, 17.0], [118.9823, 16.0], [128.976105, 22.0], [132.989899, 67.0], [176.880402, 21.0], [176.916504, 89.0], [176.979904, 179.0], [178.895798, 57.0], [192.928604, 26.0], [194.871597, 100.0], [194.890594, 999.0], [194.925003, 324.0], [194.990097, 39.0], [196.887802, 52.0], [204.914597, 19.0], [222.843506, 31.0], [222.8862, 77.0], [222.922607, 78.0], [223.029007, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 144.0377 Da; putative annotation: N/A; putative formula: C5H10N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097147_n:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350044", "EXTRACTSCAN": "28505", "SCANS": "28505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9400000000-a1a32b1c794efd102a13"}, "peaks": [[57.032902, 47.0], [58.646999, 45.0], [59.012199, 165.0], [66.786903, 51.0], [71.012299, 162.0], [72.991402, 52.0], [73.027802, 161.0], [75.007401, 63.0], [77.350998, 53.0], [83.040802, 45.0], [85.027901, 147.0], [87.007103, 90.0], [89.022797, 93.0], [96.958603, 999.0], [97.027901, 84.0], [99.043701, 161.0], [101.022797, 213.0], [113.022903, 228.0], [115.002602, 68.0], [127.039299, 62.0], [129.018494, 82.0], [143.033905, 174.0], [161.044098, 152.0], [179.054993, 122.0], [221.065201, 89.0], [262.57959, 55.0], [280.404694, 61.0], [311.0466, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Valproic acid .beta.-D-glucuronide (delta mass: 58.0062 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_95_Top10_posneg:scan:1089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350045", "EXTRACTSCAN": "28506", "SCANS": "28506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-8980000000-902d14b1923386dc0478"}, "peaks": [[71.012901, 86.0], [71.013199, 170.0], [71.013496, 258.0], [71.013802, 250.0], [71.014099, 158.0], [71.014397, 72.0], [72.992699, 70.0], [72.992996, 88.0], [72.993301, 66.0], [73.029404, 72.0], [75.008301, 76.0], [75.008598, 103.0], [75.008904, 82.0], [85.028603, 91.0], [85.0289, 204.0], [85.029297, 327.0], [85.029701, 355.0], [85.029999, 241.0], [85.030403, 124.0], [87.008904, 76.0], [95.013496, 74.0], [95.013901, 95.0], [95.014397, 73.0], [99.008202, 85.0], [99.008698, 128.0], [99.009201, 120.0], [99.009598, 75.0], [113.023003, 201.0], [113.023598, 449.0], [113.024101, 718.0], [113.024696, 766.0], [113.025299, 514.0], [113.025902, 265.0], [113.026398, 82.0], [175.022598, 88.0], [175.023697, 161.0], [175.024796, 225.0], [175.025894, 191.0], [175.026993, 115.0], [181.036606, 86.0], [181.037796, 80.0], [201.109695, 195.0], [201.111099, 509.0], [201.112503, 848.0], [201.1138, 999.0], [201.115204, 719.0], [201.116501, 400.0], [201.117905, 133.0], [377.145203, 93.0], [377.148712, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 36.9833 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "147.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14246:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350046", "EXTRACTSCAN": "28507", "SCANS": "28507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9200000000-f40f98004725b996d934"}, "peaks": [[31.434, 17.0], [37.391998, 17.0], [38.535198, 17.0], [39.965, 39.0], [40.018799, 469.0], [40.169102, 54.0], [40.358601, 32.0], [41.998299, 999.0], [42.044102, 25.0], [42.074299, 37.0], [42.132301, 19.0], [42.147499, 34.0], [42.196701, 36.0], [42.208, 36.0], [42.255501, 24.0], [42.292, 17.0], [43.846802, 17.0], [44.0019, 44.0], [44.383301, 105.0], [45.096298, 29.0], [50.002998, 122.0], [52.9174, 17.0], [64.006798, 88.0], [65.013901, 66.0], [65.999901, 105.0], [67.002296, 78.0], [68.014397, 91.0], [68.360001, 32.0], [68.419502, 29.0], [76.528999, 17.0], [78.429497, 102.0], [78.546898, 17.0], [80.153297, 17.0], [89.015099, 156.0], [89.355797, 17.0], [91.031601, 161.0], [92.033798, 85.0], [92.516197, 30.0], [93.011597, 119.0], [102.034302, 191.0], [102.514099, 32.0], [106.981003, 36.0], [110.7827, 17.0], [119.9599, 52.0], [122.882103, 17.0], [129.770203, 17.0], [145.014801, 85.0], [146.668198, 36.0], [146.926895, 186.0], [147.019394, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 70.0422 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350047", "EXTRACTSCAN": "28508", "SCANS": "28508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9820200000-42527fa8b77209a7caf2"}, "peaks": [[57.033699, 254.0], [59.012901, 636.0], [69.0336, 178.0], [71.012802, 327.0], [72.992104, 707.0], [73.028603, 561.0], [75.008003, 416.0], [80.915802, 727.0], [83.012802, 165.0], [83.049202, 226.0], [85.028503, 406.0], [87.007797, 417.0], [95.049301, 199.0], [97.028603, 344.0], [99.008003, 277.0], [99.043999, 187.0], [101.023697, 283.0], [107.049103, 211.0], [109.028999, 222.0], [109.065201, 207.0], [111.044296, 320.0], [113.023102, 193.0], [115.039101, 213.0], [121.065002, 190.0], [123.044296, 348.0], [125.023598, 255.0], [125.059898, 280.0], [127.039299, 204.0], [133.065094, 178.0], [137.059906, 226.0], [139.039307, 211.0], [139.075897, 176.0], [147.080994, 188.0], [149.060303, 212.0], [159.081299, 182.0], [161.060104, 179.0], [163.075806, 220.0], [175.075607, 193.0], [187.076004, 177.0], [189.092499, 250.0], [191.070694, 184.0], [203.107803, 173.0], [205.0867, 193.0], [215.107803, 164.0], [219.480804, 669.0], [233.118393, 175.0], [245.117401, 202.0], [259.134003, 168.0], [441.142487, 835.0], [441.187408, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 184.2399 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_48RM_BESC-388-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run998:scan:2309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350048", "EXTRACTSCAN": "28509", "SCANS": "28509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900011000-3ecad3064cd9158d8a80"}, "peaks": [[81.0345, 31.0], [83.050102, 142.0], [93.0345, 105.0], [101.024498, 14.0], [109.029503, 233.0], [111.045197, 471.0], [113.024399, 10.0], [121.029503, 999.0], [121.033699, 12.0], [123.045197, 119.0], [127.0401, 14.0], [137.024506, 189.0], [147.9207, 11.0], [155.035004, 183.0], [161.045593, 16.0], [202.078796, 119.0], [403.103912, 11.0], [405.119202, 45.0], [467.316589, 13.0], [509.144989, 95.0], [527.155823, 137.0], [543.150513, 102.0], [629.368225, 10.0], [665.186584, 223.0], [665.391296, 21.0], [711.395813, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 254.0936 Da; putative annotation: N/A; putative formula: C8H18N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098439_n:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350049", "EXTRACTSCAN": "28510", "SCANS": "28510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-4319400000-05ffe06ecbebaae6fd92"}, "peaks": [[59.012299, 707.0], [60.338299, 32.0], [71.0121, 162.0], [73.027702, 116.0], [85.027802, 142.0], [89.022903, 216.0], [99.006897, 45.0], [101.022903, 138.0], [103.0383, 122.0], [113.022598, 51.0], [119.033302, 50.0], [137.022202, 55.0], [139.002197, 70.0], [153.018097, 100.0], [153.054596, 75.0], [163.059998, 51.0], [165.054306, 65.0], [181.050201, 54.0], [193.049805, 54.0], [195.065598, 86.0], [197.044693, 109.0], [208.072403, 55.0], [209.116501, 51.0], [218.056503, 43.0], [239.056503, 67.0], [269.138397, 216.0], [310.08609, 59.0], [311.091705, 115.0], [312.098907, 63.0], [325.1073, 119.0], [326.117096, 158.0], [327.088104, 168.0], [341.103607, 118.0], [342.108002, 256.0], [356.128113, 63.0], [357.134491, 999.0], [358.105194, 77.0], [373.128387, 364.0], [381.788208, 49.0], [385.133698, 61.0], [403.138611, 145.0], [415.140289, 95.0], [431.170288, 489.0], [433.149597, 524.0], [449.182587, 62.0], [492.192291, 41.0], [595.203979, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 474.2096 Da; putative annotation: N/A; putative formula: C22H34O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Pre:scan:11291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350050", "EXTRACTSCAN": "28511", "SCANS": "28511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9462000000-84bf38ac6211ce9f08f7"}, "peaks": [[50.810398, 61.0], [53.424999, 54.0], [54.4594, 65.0], [59.013, 428.0], [65.350899, 58.0], [69.7174, 59.0], [71.0131, 185.0], [73.028702, 82.0], [78.948097, 72.0], [80.498703, 62.0], [81.5765, 71.0], [83.049698, 76.0], [83.516899, 61.0], [87.0084, 64.0], [89.024002, 509.0], [90.878601, 70.0], [95.7957, 73.0], [97.1586, 72.0], [101.0242, 325.0], [112.985703, 147.0], [113.024696, 123.0], [119.034599, 143.0], [123.184097, 74.0], [125.024399, 137.0], [150.017899, 78.0], [161.044693, 71.0], [209.118301, 999.0], [210.121796, 175.0], [227.069901, 119.0], [246.290802, 76.0], [255.192795, 88.0], [283.67099, 74.0], [311.129486, 139.0], [333.111206, 172.0], [397.135193, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 157.0748 Da; putative annotation: N/A; putative formula: C8H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d-14:scan:144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350051", "EXTRACTSCAN": "28512", "SCANS": "28512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6960000000-d5bb751a012244d06c3b"}, "peaks": [[58.028301, 109.0], [59.012501, 789.0], [71.012398, 164.0], [72.9916, 233.0], [73.028198, 149.0], [79.9562, 131.0], [80.963898, 699.0], [82.959801, 75.0], [85.028198, 107.0], [87.007401, 265.0], [89.023102, 98.0], [96.043999, 76.0], [98.060303, 75.0], [100.0392, 113.0], [101.0233, 200.0], [110.023499, 103.0], [111.0075, 122.0], [111.0439, 110.0], [112.039001, 119.0], [113.024101, 80.0], [124.040497, 85.0], [126.054901, 185.0], [130.050598, 107.0], [135.043793, 83.0], [138.055298, 73.0], [142.050293, 167.0], [152.035004, 402.0], [152.070496, 95.0], [154.050003, 155.0], [160.060593, 90.0], [166.049194, 88.0], [172.060806, 527.0], [173.045807, 112.0], [177.040695, 94.0], [179.071106, 83.0], [184.061401, 481.0], [194.012497, 122.0], [196.0616, 91.0], [202.071701, 384.0], [214.071899, 205.0], [232.082596, 999.0], [241.071594, 82.0], [250.093796, 115.0], [274.093994, 291.0], [289.946991, 84.0], [292.104889, 643.0], [322.855896, 74.0], [334.026001, 93.0], [352.089813, 109.0], [352.127991, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 42.072 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MOCK_12HRS_C_LIPID_086_NEG_24Mar16_Legolas_Mclass:scan:728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350052", "EXTRACTSCAN": "28513", "SCANS": "28513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0690000000-32d9f812af60d3452522"}, "peaks": [[83.0886, 102.0], [137.099304, 161.0], [144.319504, 59.0], [163.105392, 148.0], [170.099197, 298.0], [179.252396, 189.0], [195.093506, 116.0], [197.317398, 475.0], [211.229202, 999.0], [213.115906, 168.0], [226.445602, 291.0], [227.242401, 425.0], [241.142395, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-HYDROXYBENZOIC ACID (delta mass: 100.0522 Da; putative annotation: N/A; putative formula: C5H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:39_OS9_M_SAMPLE_Env_D3_Neg:scan:2224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350053", "EXTRACTSCAN": "28514", "SCANS": "28514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9880000000-5538efa41e0e56d17f35"}, "peaks": [[73.028, 61.0], [79.955902, 11.0], [87.043701, 210.0], [89.059303, 85.0], [92.025002, 27.0], [93.033096, 754.0], [95.012398, 40.0], [96.958603, 11.0], [106.039703, 15.0], [108.020302, 239.0], [121.028, 84.0], [123.071503, 15.0], [123.0802, 230.0], [132.989197, 10.0], [135.080093, 15.0], [136.015305, 204.0], [137.023193, 149.0], [149.059692, 31.0], [165.017807, 31.0], [165.090698, 11.0], [167.070099, 20.0], [179.069305, 17.0], [193.049606, 10.0], [209.081406, 77.0], [236.978699, 18.0], [237.076508, 999.0], [237.110001, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 270.1755 Da; putative annotation: N/A; putative formula: C15H27O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.342000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_GC4_01_8415:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350054", "EXTRACTSCAN": "28515", "SCANS": "28515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0045090000-1b83adb96ca6598d92dc"}, "peaks": [[184.109406, 111.0], [223.1436, 69.0], [244.132996, 99.0], [272.026398, 106.0], [277.022705, 43.0], [282.1474, 65.0], [284.979309, 163.0], [306.179901, 88.0], [307.173309, 100.0], [329.224091, 60.0], [343.174011, 101.0], [349.208893, 147.0], [355.197601, 125.0], [365.971313, 51.0], [421.198212, 104.0], [566.212097, 101.0], [567.315918, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 513.4401 Da; putative annotation: N/A; putative formula: C31H63NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:2918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350055", "EXTRACTSCAN": "28516", "SCANS": "28516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9510005000-faf94a2871ab785d6f3f"}, "peaks": [[55.9184, 12.0], [57.034, 41.0], [59.011902, 18.0], [59.013302, 171.0], [71.011497, 31.0], [71.013496, 312.0], [72.992699, 74.0], [75.006599, 13.0], [75.008499, 99.0], [76.499199, 31.0], [84.009003, 14.0], [85.029404, 416.0], [87.008698, 183.0], [89.0243, 86.0], [95.013802, 26.0], [96.873497, 83.0], [96.8769, 28.0], [99.008904, 60.0], [101.024498, 18.0], [103.003899, 21.0], [104.204697, 12.0], [113.024597, 753.0], [115.003998, 21.0], [116.322998, 12.0], [116.928596, 15.0], [117.019501, 49.0], [129.019394, 18.0], [157.014404, 16.0], [168.103104, 12.0], [169.160004, 58.0], [175.024796, 53.0], [191.732498, 13.0], [193.035599, 16.0], [214.108795, 16.0], [215.129196, 43.0], [215.165207, 18.0], [226.517105, 14.0], [226.528107, 20.0], [240.197296, 19.0], [253.217804, 27.0], [254.220901, 18.0], [255.233704, 23.0], [395.252289, 14.0], [404.201294, 12.0], [456.044403, 13.0], [494.421204, 42.0], [512.432678, 88.0], [670.453613, 24.0], [688.465027, 999.0], [688.524414, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 239.9772 Da; putative annotation: N/A; putative formula: C7H12OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5A_neg:scan:4842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350056", "EXTRACTSCAN": "28517", "SCANS": "28517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1129000000-b50fc861fdf63d8e12ef"}, "peaks": [[52.550701, 57.0], [53.4874, 56.0], [58.812, 55.0], [61.566299, 58.0], [66.747902, 66.0], [68.994499, 119.0], [73.582298, 66.0], [99.325798, 62.0], [112.984001, 126.0], [146.986694, 79.0], [157.453506, 63.0], [168.990799, 83.0], [189.015305, 64.0], [216.988602, 75.0], [223.314896, 191.0], [224.031296, 67.0], [228.989594, 88.0], [240.991104, 66.0], [254.986603, 139.0], [256.983185, 73.0], [278.985901, 114.0], [290.989899, 60.0], [294.981689, 112.0], [300.990997, 121.0], [302.985687, 187.0], [304.982605, 999.0], [305.985687, 89.0], [306.982086, 140.0], [308.984406, 81.0], [315.904114, 92.0], [322.981903, 79.0], [324.988495, 126.0], [328.984985, 121.0], [330.980804, 103.0], [340.984497, 107.0], [342.980011, 102.0], [350.984406, 114.0], [368.9841, 136.0], [370.983307, 148.0], [388.985413, 128.0], [390.980499, 355.0], [408.9823, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 92.0626 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:42_DHA_ester_V70_NMBHA_F2:scan:1295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350057", "EXTRACTSCAN": "28518", "SCANS": "28518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4930000000-4b6e51a99338f49143a2"}, "peaks": [[44.8629, 52.0], [49.266899, 57.0], [54.5079, 53.0], [57.0345, 102.0], [59.013599, 996.0], [63.231899, 62.0], [67.950798, 56.0], [69.0345, 83.0], [71.050201, 90.0], [73.029198, 94.0], [83.050201, 116.0], [84.0214, 88.0], [95.050003, 89.0], [98.1493, 53.0], [109.065804, 63.0], [111.044899, 240.0], [113.0606, 61.0], [114.145302, 55.0], [121.065903, 55.0], [133.101395, 62.0], [135.081406, 401.0], [137.097, 130.0], [147.081696, 66.0], [147.156998, 58.0], [151.112701, 177.0], [163.076599, 146.0], [165.0923, 125.0], [173.475403, 64.0], [175.1129, 169.0], [177.091904, 114.0], [191.107407, 87.0], [193.123306, 684.0], [195.1026, 999.0], [202.845596, 57.0], [209.081802, 207.0], [211.133408, 64.0], [233.010193, 57.0], [237.113098, 206.0], [245.874298, 53.0], [255.016907, 51.0], [255.123993, 869.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 78.0474 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep3:scan:1270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350058", "EXTRACTSCAN": "28519", "SCANS": "28519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0551-9620000000-ff73c6c4c16646b558b7"}, "peaks": [[58.516701, 50.0], [59.0112, 90.0], [59.013699, 999.0], [69.0345, 139.0], [71.013901, 364.0], [72.993202, 96.0], [74.320503, 62.0], [77.941498, 47.0], [79.054802, 47.0], [80.965202, 80.0], [81.0345, 138.0], [84.021797, 83.0], [84.041, 43.0], [85.029602, 302.0], [87.008797, 131.0], [89.024399, 218.0], [95.050102, 55.0], [99.045097, 266.0], [101.024498, 135.0], [111.0811, 80.0], [116.0718, 52.0], [118.341202, 45.0], [123.044998, 95.0], [127.040703, 96.0], [128.0354, 690.0], [130.087601, 437.0], [139.076401, 94.0], [145.0504, 368.0], [156.030106, 114.0], [162.611801, 54.0], [181.086807, 77.0], [199.123596, 58.0], [209.093597, 93.0], [219.493301, 44.0], [223.109604, 60.0], [282.692413, 49.0], [287.115295, 298.0], [287.150696, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 370.1998 Da; putative annotation: (3E)-4-(1-Hydroxy-2,2,6-trimethyl-4-oxocyclohexyl)but-3-en-2-yl .beta.-D-glucopyranoside; putative formula: C19H30O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_9RF16362_NEG:scan:1080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350059", "EXTRACTSCAN": "28520", "SCANS": "28520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4302900000-4ac51edc3d2f5fd7ea15"}, "peaks": [[59.012402, 49.0], [67.673302, 151.0], [71.012497, 163.0], [73.028198, 44.0], [74.520599, 24.0], [85.028297, 32.0], [89.023102, 51.0], [97.0056, 35.0], [101.023102, 147.0], [103.809601, 25.0], [113.023102, 72.0], [143.033707, 27.0], [154.455704, 27.0], [161.044098, 175.0], [343.214111, 29.0], [353.197113, 279.0], [401.138611, 25.0], [419.401886, 25.0], [459.503601, 21.0], [485.23941, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 143.936 Da; putative annotation: N/A; putative formula: C3HN2O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350060", "EXTRACTSCAN": "28521", "SCANS": "28521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-3932000000-400cf46f12497117fc6b"}, "peaks": [[59.012798, 291.0], [61.987499, 38.0], [68.689102, 31.0], [71.012802, 243.0], [71.600502, 37.0], [71.890099, 35.0], [85.028397, 89.0], [87.007599, 107.0], [89.023499, 445.0], [90.932404, 159.0], [101.023399, 198.0], [102.932404, 209.0], [106.927399, 385.0], [113.023399, 218.0], [119.034203, 82.0], [125.023102, 51.0], [130.638306, 41.0], [130.928101, 61.0], [130.943604, 37.0], [131.033798, 93.0], [134.922195, 53.0], [142.049194, 83.0], [143.033798, 156.0], [146.922104, 121.0], [146.960007, 325.0], [148.897293, 39.0], [148.917297, 41.0], [158.938095, 63.0], [159.029099, 64.0], [161.044693, 179.0], [172.953598, 53.0], [174.955307, 999.0], [179.055801, 76.0], [184.955597, 40.0], [186.969498, 55.0], [192.889801, 33.0], [201.542694, 35.0], [202.964905, 72.0], [216.981705, 81.0], [218.995407, 103.0], [232.890503, 94.0], [234.989807, 74.0], [248.970993, 44.0], [277.00119, 164.0], [279.000702, 167.0], [295.011993, 452.0], [305.087402, 45.0], [308.991089, 371.0], [310.609497, 39.0], [323.098694, 718.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxybenzoic acid (delta mass: 76.0643 Da; putative annotation: N/A; putative formula: C7H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S2_W1:scan:694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350061", "EXTRACTSCAN": "28522", "SCANS": "28522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1920000000-17d3175b83bb289fb176"}, "peaks": [[57.977001, 80.0], [59.0131, 135.0], [68.998398, 87.0], [70.030701, 59.0], [78.917702, 124.0], [82.028297, 95.0], [109.039001, 110.0], [111.017502, 314.0], [112.019302, 185.0], [125.027702, 117.0], [130.108795, 240.0], [137.044495, 123.0], [140.093597, 62.0], [151.038605, 129.0], [166.092407, 135.0], [166.105103, 429.0], [167.090195, 362.0], [167.0979, 45.0], [168.085495, 999.0], [169.092102, 182.0], [181.102295, 189.0], [183.111206, 379.0], [184.116898, 95.0], [209.111298, 532.0], [227.121597, 475.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 216.0789 Da; putative annotation: N/A; putative formula: C13H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350062", "EXTRACTSCAN": "28523", "SCANS": "28523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-8910000000-b7d0a556622f563ee5ad"}, "peaks": [[57.033699, 243.0], [59.012901, 469.0], [69.033699, 163.0], [71.013, 293.0], [72.992203, 648.0], [73.028603, 999.0], [75.007896, 449.0], [78.917999, 152.0], [81.033798, 238.0], [83.013, 244.0], [83.049301, 150.0], [85.028702, 320.0], [87.007896, 435.0], [87.044098, 178.0], [97.028702, 398.0], [97.999702, 167.0], [99.008003, 263.0], [99.044296, 330.0], [101.023598, 418.0], [107.049202, 249.0], [109.028603, 197.0], [111.007698, 199.0], [111.044502, 326.0], [113.023697, 217.0], [113.059799, 152.0], [115.039597, 283.0], [116.927696, 264.0], [121.065102, 262.0], [123.044098, 294.0], [125.023598, 251.0], [127.039299, 223.0], [129.054993, 169.0], [137.060303, 250.0], [139.039505, 316.0], [141.054306, 156.0], [149.059998, 213.0], [151.039795, 213.0], [151.075897, 160.0], [153.055206, 219.0], [160.843002, 169.0], [161.059799, 174.0], [162.838501, 236.0], [165.055695, 226.0], [193.0867, 154.0], [195.067398, 156.0], [197.045197, 162.0], [219.949905, 281.0], [219.976898, 535.0], [233.083603, 148.0], [557.203979, 394.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304726 Aristolochic acid C (delta mass: 141.2133 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC40:scan:3607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350063", "EXTRACTSCAN": "28524", "SCANS": "28524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-1202900000-0e14fe951c1ddad0f5fd"}, "peaks": [[57.8955, 49.0], [75.007797, 57.0], [91.9048, 120.0], [94.068398, 61.0], [112.4757, 60.0], [112.984398, 296.0], [118.448799, 59.0], [140.206802, 60.0], [150.898804, 69.0], [152.579895, 68.0], [295.515594, 71.0], [318.184204, 69.0], [377.250488, 370.0], [390.687592, 70.0], [393.243011, 102.0], [397.480408, 79.0], [402.496399, 78.0], [421.2388, 999.0], [422.241699, 87.0], [426.275085, 64.0], [466.321899, 231.0], [467.244995, 781.0], [467.318695, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydroxyacetone phosphate (delta mass: 85.0417 Da; putative annotation: N/A; putative formula: CH3N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350064", "EXTRACTSCAN": "28525", "SCANS": "28525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fft-6950000000-a63f4fc61561174b22f2"}, "peaks": [[59.012299, 45.0], [66.0336, 11.0], [71.012604, 11.0], [78.957497, 286.0], [79.955704, 75.0], [80.9636, 85.0], [84.0439, 135.0], [89.022903, 28.0], [96.967903, 999.0], [106.978897, 32.0], [123.978302, 15.0], [124.0056, 951.0], [125.009804, 305.0], [126.001198, 231.0], [126.010201, 28.0], [128.033707, 11.0], [136.005402, 89.0], [138.021194, 29.0], [138.978394, 62.0], [157.035599, 15.0], [162.021301, 95.0], [164.017303, 12.0], [166.0168, 10.0], [178.016205, 127.0], [182.011307, 54.0], [191.048294, 20.0], [192.032196, 154.0], [192.051498, 97.0], [193.032806, 41.0], [206.011093, 50.0], [209.030106, 19.0], [210.061203, 17.0], [210.908905, 17.0], [236.041504, 247.0], [237.025803, 68.0], [254.032593, 525.0], [254.054092, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 754.6316 Da; putative annotation: N/A; putative formula: C50H82N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.688000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:2142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350065", "EXTRACTSCAN": "28526", "SCANS": "28526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-9700000000-79dec4c12d1dd7c3fd54"}, "peaks": [[57.0331, 43.0], [59.012299, 906.0], [71.012199, 491.0], [72.319504, 33.0], [85.028099, 48.0], [89.022797, 999.0], [101.022903, 868.0], [107.744904, 29.0], [113.022903, 232.0], [119.033501, 735.0], [125.023598, 30.0], [131.033493, 34.0], [137.420898, 34.0], [143.033707, 44.0], [161.045105, 65.0], [179.054596, 160.0], [226.697006, 31.0], [298.596191, 35.0], [318.823395, 31.0], [397.909302, 30.0], [921.26593, 42.0], [933.68573, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 402.2027 Da; putative annotation: N/A; putative formula: C20H22N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350066", "EXTRACTSCAN": "28527", "SCANS": "28527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4309010000-1637de6f4f3ad0431a6d"}, "peaks": [[54.542301, 15.0], [59.012402, 91.0], [71.012398, 65.0], [75.007301, 34.0], [78.4842, 20.0], [85.028099, 158.0], [87.518204, 23.0], [90.388397, 21.0], [91.804703, 31.0], [95.012497, 47.0], [99.007301, 46.0], [103.002403, 34.0], [113.023003, 229.0], [117.017403, 22.0], [144.613007, 20.0], [175.023804, 68.0], [333.206696, 999.0], [401.194, 68.0], [490.246185, 20.0], [509.241913, 66.0], [577.230103, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 226.0629 Da; putative annotation: N/A; putative formula: C14H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28RZM_BESC-307-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run605:scan:1526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350067", "EXTRACTSCAN": "28528", "SCANS": "28528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-1940030000-2eca9914950e92347cdf"}, "peaks": [[85.029503, 42.0], [87.009003, 23.0], [89.024399, 373.0], [95.013702, 22.0], [101.024399, 221.0], [108.021698, 98.0], [109.029602, 178.0], [113.024498, 159.0], [119.035004, 227.0], [121.029503, 74.0], [123.045403, 26.0], [125.024597, 77.0], [131.035004, 31.0], [135.008896, 66.0], [137.024506, 139.0], [143.035202, 62.0], [147.903198, 26.0], [147.911194, 41.0], [147.9198, 52.0], [147.928604, 42.0], [147.937103, 30.0], [149.045502, 27.0], [152.011597, 31.0], [153.019394, 246.0], [160.052994, 88.0], [161.0457, 115.0], [172.052994, 53.0], [173.499603, 29.0], [175.076508, 40.0], [179.056198, 364.0], [189.055893, 55.0], [190.063705, 112.0], [197.060898, 108.0], [202.078796, 664.0], [202.095901, 166.0], [202.100693, 87.0], [205.087296, 47.0], [213.056198, 19.0], [221.066299, 41.0], [243.066406, 109.0], [281.082214, 26.0], [296.105286, 76.0], [297.062012, 21.0], [311.129395, 43.0], [323.098206, 71.0], [329.139893, 29.0], [341.139587, 127.0], [459.114502, 203.0], [521.203186, 999.0], [567.17218, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 71.037 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:2856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350068", "EXTRACTSCAN": "28529", "SCANS": "28529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05du-7930000000-7ed6b3a6440e5a014e87"}, "peaks": [[57.0336, 368.0], [59.015099, 166.0], [70.027199, 136.0], [84.045097, 50.0], [85.028999, 999.0], [98.021797, 107.0], [113.062698, 58.0], [123.047096, 180.0], [129.019501, 646.0], [142.018997, 742.0], [166.050797, 140.0], [172.025406, 355.0], [228.051407, 409.0], [246.047897, 170.0], [246.062805, 255.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 468.1481 Da; putative annotation: N/A; putative formula: C24H20N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_49_pellet-12d_1_IR02_NA_143:scan:5541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350069", "EXTRACTSCAN": "28530", "SCANS": "28530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2300000090-b13c7070de5fc9e9cfdc"}, "peaks": [[59.013302, 27.0], [71.013397, 80.0], [74.007797, 10.0], [85.029297, 45.0], [89.0243, 50.0], [95.013702, 15.0], [99.510902, 12.0], [101.024399, 38.0], [105.212601, 11.0], [105.251297, 11.0], [113.024597, 229.0], [119.035103, 33.0], [125.024597, 22.0], [161.045593, 75.0], [179.055893, 20.0], [261.64389, 13.0], [267.168213, 12.0], [323.098602, 56.0], [485.150391, 56.0], [809.258118, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 285.1345 Da; putative annotation: N/A; putative formula: C13H15N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350070", "EXTRACTSCAN": "28531", "SCANS": "28531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h90-7930100000-d9678517f30201e20a17"}, "peaks": [[51.742802, 52.0], [59.012402, 252.0], [61.422699, 70.0], [73.522202, 53.0], [74.0233, 999.0], [87.555199, 62.0], [89.023399, 159.0], [100.038803, 501.0], [101.0233, 463.0], [105.469597, 64.0], [114.055, 294.0], [119.0336, 469.0], [130.287598, 61.0], [132.945602, 77.0], [142.050095, 82.0], [190.565094, 67.0], [210.126297, 83.0], [240.099304, 434.0], [280.955505, 70.0], [284.126495, 135.0], [423.793396, 70.0], [461.189789, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 79.0197 Da; putative annotation: N/A; putative formula: C3HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350071", "EXTRACTSCAN": "28532", "SCANS": "28532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9140000000-e17d2eeb9a4a19da11cf"}, "peaks": [[50.510101, 76.0], [55.687401, 65.0], [79.957603, 999.0], [80.965401, 863.0], [84.469398, 64.0], [86.8423, 62.0], [91.2369, 74.0], [91.7425, 64.0], [96.960403, 165.0], [108.504799, 64.0], [139.600403, 64.0], [141.138702, 68.0], [145.912201, 67.0], [166.679703, 91.0], [200.072693, 95.0], [212.003098, 169.0], [212.023102, 93.0], [212.072205, 115.0], [213.661499, 70.0], [228.067001, 403.0], [232.874802, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 192.1879 Da; putative annotation: N/A; putative formula: C14H24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:311_1mgmL_neg:scan:2435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350072", "EXTRACTSCAN": "28533", "SCANS": "28533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-1059000000-15df002708ce98c89378"}, "peaks": [[59.012798, 248.0], [63.7001, 42.0], [67.542397, 41.0], [71.012901, 148.0], [80.932602, 47.0], [102.737801, 43.0], [108.293701, 49.0], [131.1362, 48.0], [144.6922, 46.0], [147.419006, 44.0], [201.856796, 40.0], [209.189606, 78.0], [216.989807, 68.0], [218.024399, 88.0], [218.0495, 276.0], [254.984695, 132.0], [269.212006, 284.0], [272.0289, 374.0], [279.233704, 110.0], [281.211609, 213.0], [297.243286, 105.0], [303.144012, 63.0], [305.212097, 316.0], [311.053894, 48.0], [320.977112, 49.0], [323.223511, 677.0], [341.100708, 999.0], [341.232086, 823.0], [341.271393, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Penicillin G; LC-tDDA; CE20 (delta mass: 308.1187 Da; putative annotation: N/A; putative formula: C17H17N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Samples_NSC_neg_rep_3:scan:380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350073", "EXTRACTSCAN": "28534", "SCANS": "28534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bf-7970000000-c9490001fcffee3446d7"}, "peaks": [[57.0345, 35.0], [59.013802, 34.0], [61.988201, 244.0], [67.231598, 79.0], [71.990799, 56.0], [74.006401, 999.0], [75.008202, 42.0], [78.958603, 26.0], [83.024597, 33.0], [87.008202, 11.0], [91.054802, 55.0], [97.0401, 11.0], [97.065498, 23.0], [98.024399, 34.0], [99.008301, 41.0], [99.044701, 11.0], [110.975502, 70.0], [114.055901, 21.0], [117.034203, 72.0], [117.996597, 139.0], [127.0877, 54.0], [134.061005, 25.0], [137.071701, 75.0], [138.066803, 18.0], [140.035004, 214.0], [151.087296, 143.0], [157.123001, 137.0], [158.060699, 317.0], [168.114304, 12.0], [192.048401, 860.0], [208.144501, 40.0], [215.082397, 63.0], [218.027893, 28.0], [227.200806, 42.0], [229.134201, 562.0], [233.093002, 48.0], [236.0383, 258.0], [236.061005, 10.0], [249.069901, 43.0], [252.134995, 23.0], [255.113495, 185.0], [255.232498, 355.0], [256.109406, 27.0], [265.14801, 19.0], [266.152008, 20.0], [286.157288, 10.0], [307.112213, 56.0], [323.090393, 22.0], [326.188385, 26.0], [370.179901, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100537 Cytidine-3',5'-cyclicmonophosphate|cCMP|3',5'-Cyclic CMP (delta mass: 229.0719 Da; putative annotation: N/A; putative formula: C9H7N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:6453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350074", "EXTRACTSCAN": "28535", "SCANS": "28535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9401000000-deb3c0b61131b50772d1"}, "peaks": [[67.030098, 28.0], [78.182198, 13.0], [78.956398, 26.0], [78.959099, 999.0], [78.961098, 15.0], [78.9618, 23.0], [80.885002, 11.0], [84.916298, 10.0], [89.132698, 11.0], [90.532402, 10.0], [96.9664, 13.0], [96.969704, 205.0], [110.036003, 216.0], [110.985298, 21.0], [122.980698, 19.0], [122.985397, 213.0], [138.979996, 17.0], [150.980103, 16.0], [158.925293, 47.0], [172.940704, 24.0], [184.940994, 30.0], [192.990799, 34.0], [229.998901, 18.0], [303.223785, 15.0], [304.03421, 131.0], [364.830414, 11.0], [379.311615, 12.0], [422.034607, 11.0], [428.025696, 42.0], [440.453003, 13.0], [482.57959, 14.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 145.9092 Da; putative annotation: N/A; putative formula: C2H-2N2S3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201910_SW_5854_neg:scan:4024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350075", "EXTRACTSCAN": "28536", "SCANS": "28536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vo-9881000000-fd23605946eedfc026d5"}, "peaks": [[55.018398, 13.0], [57.034, 19.0], [59.013302, 215.0], [71.013496, 659.0], [73.029198, 238.0], [75.008499, 13.0], [79.9571, 10.0], [83.013702, 66.0], [85.029297, 268.0], [87.008499, 18.0], [89.0243, 32.0], [95.013702, 47.0], [97.029503, 19.0], [99.008698, 101.0], [101.0243, 451.0], [113.0243, 401.0], [116.906998, 383.0], [125.024399, 24.0], [129.018997, 11.0], [143.034897, 21.0], [159.0298, 62.0], [161.045502, 154.0], [189.040405, 16.0], [197.027405, 19.0], [212.051102, 258.0], [219.139008, 12.0], [227.0746, 371.0], [263.128815, 18.0], [263.164612, 31.0], [275.004913, 25.0], [292.007996, 999.0], [307.031311, 157.0], [307.064697, 16.0], [307.11911, 42.0], [307.15451, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 218.1517 Da; putative annotation: N/A; putative formula: C11H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:7846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350076", "EXTRACTSCAN": "28537", "SCANS": "28537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7749000000-b48a58315a8be401587c"}, "peaks": [[56.547798, 31.0], [59.0131, 145.0], [63.702599, 31.0], [71.013298, 257.0], [71.0616, 31.0], [73.0289, 95.0], [75.712601, 35.0], [85.029099, 93.0], [87.008499, 40.0], [88.387199, 32.0], [89.024101, 234.0], [90.169998, 29.0], [91.292, 33.0], [94.722801, 32.0], [95.049896, 160.0], [98.927498, 29.0], [99.008499, 64.0], [101.0242, 288.0], [113.024498, 130.0], [113.533798, 33.0], [119.034698, 92.0], [121.029503, 77.0], [123.008499, 50.0], [125.024399, 67.0], [127.076698, 80.0], [143.034805, 45.0], [147.045303, 56.0], [161.045502, 104.0], [169.014008, 218.0], [177.019302, 51.0], [186.8172, 40.0], [207.030106, 57.0], [217.086899, 219.0], [235.025208, 56.0], [237.040894, 37.0], [257.009186, 119.0], [261.160187, 37.0], [273.003906, 42.0], [286.798187, 36.0], [289.0354, 108.0], [295.3862, 38.0], [300.99939, 53.0], [307.027802, 120.0], [307.043915, 48.0], [316.426392, 37.0], [321.753387, 35.0], [351.180603, 59.0], [351.202301, 999.0], [352.205597, 187.0], [365.051208, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 86.0005 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350077", "EXTRACTSCAN": "28538", "SCANS": "28538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0290000000-c4b62b2c4e237bfcbfa5"}, "peaks": [[51.827, 12.0], [61.119701, 14.0], [67.081299, 13.0], [79.956398, 23.0], [80.964302, 21.0], [84.537201, 14.0], [85.484001, 15.0], [102.034203, 32.0], [140.662598, 15.0], [143.060394, 36.0], [157.0401, 111.0], [159.055801, 60.0], [161.071396, 63.0], [171.055496, 21.0], [179.864899, 19.0], [185.035095, 49.0], [187.051407, 34.0], [192.402405, 15.0], [203.045593, 35.0], [217.036804, 21.0], [217.061707, 999.0], [217.078995, 28.0], [219.435699, 66.0], [219.462097, 46.0], [244.638397, 14.0], [261.051086, 144.0], [261.081085, 87.0], [261.114014, 37.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 192.1888 Da; putative annotation: N/A; putative formula: C14H24)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350078", "EXTRACTSCAN": "28539", "SCANS": "28539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh9-9504000000-df684371a39b53e5a261"}, "peaks": [[51.711899, 11.0], [54.729801, 10.0], [55.0182, 85.0], [57.033798, 49.0], [59.0131, 721.0], [71.013199, 403.0], [72.9925, 21.0], [73.0289, 234.0], [75.008003, 15.0], [77.235802, 11.0], [80.650597, 11.0], [83.013397, 115.0], [85.029099, 259.0], [86.000603, 39.0], [87.008202, 26.0], [89.024002, 92.0], [95.013397, 23.0], [99.008499, 73.0], [101.0242, 817.0], [106.2659, 12.0], [111.112801, 12.0], [113.024399, 173.0], [113.316399, 12.0], [119.034897, 15.0], [129.019608, 15.0], [143.035004, 21.0], [159.029099, 23.0], [161.045502, 143.0], [184.477295, 12.0], [231.989502, 14.0], [232.617905, 13.0], [333.228394, 999.0], [333.259796, 29.0], [335.26001, 26.0], [353.214508, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 21.0334 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF15_NEG:scan:5505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350079", "EXTRACTSCAN": "28540", "SCANS": "28540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-7d299d414ebde5ebf028"}, "peaks": [[50.273701, 101.0], [61.265301, 97.0], [70.987198, 106.0], [73.453903, 115.0], [76.292198, 103.0], [91.674698, 107.0], [121.028603, 999.0], [141.334595, 102.0], [143.978195, 104.0], [144.407394, 110.0], [162.126297, 121.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 178.1733 Da; putative annotation: N/A; putative formula: C13H22)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B7:scan:1415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350080", "EXTRACTSCAN": "28541", "SCANS": "28541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi9-9603000000-defd4ffcdabe35ce66cb"}, "peaks": [[51.622501, 88.0], [52.847801, 109.0], [56.694199, 110.0], [56.9501, 97.0], [58.872002, 93.0], [59.013199, 414.0], [65.587303, 108.0], [66.462196, 107.0], [69.531403, 102.0], [71.013298, 329.0], [73.028999, 332.0], [83.013496, 141.0], [84.532097, 119.0], [85.029198, 361.0], [85.054298, 124.0], [89.023804, 138.0], [91.919701, 121.0], [99.008797, 140.0], [101.0243, 928.0], [101.873398, 122.0], [102.640099, 114.0], [103.334801, 115.0], [113.024498, 196.0], [118.505997, 114.0], [125.097801, 150.0], [127.664001, 113.0], [159.997696, 131.0], [161.046707, 123.0], [179.4039, 134.0], [271.568512, 135.0], [319.212189, 999.0], [339.217285, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 468.2362 Da; putative annotation: N/A; putative formula: C24H36O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-NEB12c:scan:7619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350081", "EXTRACTSCAN": "28542", "SCANS": "28542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ia-9400010000-2d33f856735f43902b57"}, "peaks": [[51.544601, 14.0], [57.033001, 52.0], [59.009399, 34.0], [59.012199, 582.0], [66.587601, 25.0], [69.033096, 18.0], [69.088097, 16.0], [69.358597, 14.0], [71.012199, 396.0], [72.991402, 98.0], [73.027901, 46.0], [74.616798, 16.0], [75.007103, 669.0], [76.341698, 14.0], [81.484901, 17.0], [83.012199, 57.0], [85.027802, 565.0], [87.007004, 171.0], [89.022797, 127.0], [92.191002, 90.0], [95.012199, 83.0], [96.958397, 41.0], [99.007202, 268.0], [101.022903, 132.0], [103.002296, 31.0], [111.0401, 16.0], [112.116997, 15.0], [113.014702, 26.0], [113.022903, 999.0], [115.002296, 48.0], [116.010002, 23.0], [117.0177, 70.0], [119.0336, 51.0], [125.023598, 23.0], [127.715698, 17.0], [129.018097, 57.0], [131.033493, 38.0], [143.0327, 18.0], [151.490997, 18.0], [157.013306, 40.0], [173.044205, 57.0], [174.016006, 23.0], [175.023804, 108.0], [179.876099, 19.0], [201.039902, 23.0], [377.074493, 59.0], [477.784912, 21.0], [495.258698, 23.0], [599.270874, 655.0], [643.351624, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 146.0577 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350082", "EXTRACTSCAN": "28543", "SCANS": "28543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-1e08a1332b8ffc8ecd1a"}, "peaks": [[51.537601, 28.0], [59.013901, 188.0], [69.355797, 30.0], [71.013802, 87.0], [76.102699, 32.0], [76.872498, 32.0], [77.035004, 30.0], [78.959099, 162.0], [79.917297, 30.0], [82.802399, 35.0], [83.327301, 34.0], [95.013702, 236.0], [96.969704, 99.0], [101.024101, 38.0], [106.825302, 36.0], [116.928596, 42.0], [123.008904, 942.0], [124.016602, 999.0], [138.0327, 176.0], [139.040207, 587.0], [145.675003, 34.0], [161.045395, 73.0], [165.056396, 39.0], [283.082703, 164.0], [290.125, 45.0], [314.712585, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 79.9585 Da; putative annotation: N/A; putative formula: H2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_E7:scan:52", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350083", "EXTRACTSCAN": "28544", "SCANS": "28544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gwf-1920000000-b2690146ad29e39aa05a"}, "peaks": [[57.033798, 77.0], [71.013199, 48.0], [72.9925, 112.0], [75.008301, 114.0], [78.958397, 98.0], [85.029198, 57.0], [87.008301, 81.0], [92.928497, 279.0], [95.4767, 41.0], [108.923599, 397.0], [111.008797, 87.0], [115.004097, 90.0], [116.769302, 47.0], [116.964996, 64.0], [117.097298, 39.0], [117.668198, 43.0], [118.944603, 110.0], [125.024101, 63.0], [132.960205, 228.0], [133.014206, 219.0], [134.978302, 50.0], [142.966095, 609.0], [144.961502, 558.0], [144.9711, 46.0], [158.977905, 91.0], [160.954697, 122.0], [160.977203, 316.0], [160.991898, 66.0], [162.934494, 299.0], [162.972595, 651.0], [176.950394, 69.0], [184.976593, 948.0], [186.973099, 176.0], [202.987396, 999.0], [212.987793, 45.0], [232.886307, 46.0], [244.306702, 48.0], [244.334106, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 217.0853 Da; putative annotation: N/A; putative formula: C11H11N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350084", "EXTRACTSCAN": "28545", "SCANS": "28545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9520000000-0ce00520eb86e635ef2d"}, "peaks": [[54.050301, 29.0], [57.0336, 72.0], [59.012798, 999.0], [67.637604, 29.0], [68.995003, 48.0], [71.013, 127.0], [72.992104, 112.0], [73.028503, 59.0], [75.008102, 42.0], [83.049202, 52.0], [85.028503, 88.0], [87.007896, 102.0], [87.044197, 37.0], [89.023399, 187.0], [92.298401, 31.0], [97.028397, 43.0], [97.894699, 29.0], [99.044403, 82.0], [101.023499, 264.0], [107.049301, 33.0], [109.028999, 42.0], [111.044197, 62.0], [112.984802, 181.0], [113.023697, 62.0], [115.039101, 64.0], [119.034203, 106.0], [121.065498, 44.0], [123.044403, 40.0], [123.080704, 33.0], [125.060699, 53.0], [135.0802, 38.0], [137.059296, 54.0], [139.037903, 32.0], [139.075699, 31.0], [141.056198, 35.0], [143.033798, 38.0], [149.061203, 38.0], [149.096695, 38.0], [151.075897, 32.0], [163.075806, 30.0], [179.070297, 33.0], [205.121902, 38.0], [216.078201, 111.0], [220.142303, 75.0], [230.094193, 253.0], [231.096603, 46.0], [232.108704, 40.0], [247.096497, 33.0], [325.132202, 31.0], [335.147003, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 27.9915 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool10_20230523075759:scan:2364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350085", "EXTRACTSCAN": "28546", "SCANS": "28546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1890000000-cb60a4153d38fffd590a"}, "peaks": [[51.264702, 39.0], [55.609901, 42.0], [65.134903, 34.0], [80.663498, 38.0], [82.324501, 46.0], [83.157097, 31.0], [84.006798, 35.0], [106.815102, 36.0], [108.989197, 43.0], [176.035095, 87.0], [177.037903, 261.0], [178.040298, 170.0], [179.042801, 339.0], [181.066696, 48.0], [192.061493, 128.0], [193.064896, 96.0], [194.066193, 255.0], [197.060593, 59.0], [207.084503, 90.0], [209.059601, 51.0], [209.091003, 190.0], [224.996506, 96.0], [225.054901, 132.0], [232.9832, 110.0], [253.050995, 999.0], [253.078201, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 794.4463 Da; putative annotation: N/A; putative formula: C43H70O9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "955.492000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092050:Pool1_20230523050905:scan:3348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350086", "EXTRACTSCAN": "28547", "SCANS": "28547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9650000005-af456c4134ea48a20cab"}, "peaks": [[71.012604, 401.0], [73.028297, 190.0], [75.007698, 257.0], [85.028397, 262.0], [89.023399, 158.0], [91.017303, 113.0], [98.435204, 136.0], [99.007698, 191.0], [101.023201, 414.0], [113.023201, 292.0], [136.474899, 127.0], [143.034607, 161.0], [165.849899, 142.0], [199.484299, 122.0], [203.298492, 139.0], [205.070297, 138.0], [217.144501, 137.0], [220.362106, 572.0], [239.591797, 125.0], [829.902588, 142.0], [955.487183, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 760.336 Da; putative annotation: N/A; putative formula: C45H48N2O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350087", "EXTRACTSCAN": "28548", "SCANS": "28548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9600000000-419028367b420e521b9b"}, "peaks": [[50.929798, 105.0], [59.0131, 999.0], [71.013199, 800.0], [71.203598, 105.0], [71.998199, 134.0], [72.992599, 139.0], [73.028702, 296.0], [85.028999, 442.0], [89.023903, 520.0], [93.701797, 118.0], [95.013603, 151.0], [97.029297, 172.0], [101.024399, 776.0], [111.4543, 140.0], [113.0242, 720.0], [119.034897, 303.0], [125.023697, 205.0], [136.643997, 129.0], [161.045303, 182.0], [179.056, 192.0], [185.094299, 126.0], [221.067093, 196.0], [391.916809, 161.0], [426.299713, 131.0], [446.676605, 179.0], [451.505096, 130.0], [638.781677, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methoxybenzoic acid (delta mass: 76.0153 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095318:HC05_Arcopilus:scan:85493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350088", "EXTRACTSCAN": "28549", "SCANS": "28549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-3900000000-1c49c1ce7c9f69d60f07"}, "peaks": [[70.998802, 66.0], [71.0131, 335.0], [71.6409, 143.0], [72.992798, 501.0], [73.996498, 32.0], [81.033203, 90.0], [83.050301, 262.0], [89.025299, 198.0], [93.034698, 149.0], [99.043098, 61.0], [107.051498, 298.0], [109.067497, 80.0], [110.033302, 48.0], [111.0438, 101.0], [111.080498, 85.0], [120.899399, 51.0], [121.064499, 75.0], [122.037598, 203.0], [123.045197, 247.0], [124.044403, 108.0], [125.057701, 84.0], [125.409103, 31.0], [130.949005, 99.0], [135.046005, 47.0], [137.024796, 174.0], [137.0625, 169.0], [139.041, 71.0], [140.964493, 37.0], [142.932907, 77.0], [145.922806, 63.0], [147.043503, 206.0], [151.039398, 173.0], [153.055206, 999.0], [153.242599, 51.0], [153.397003, 33.0], [154.726395, 40.0], [155.072006, 43.0], [164.945297, 113.0], [165.057205, 143.0], [165.095596, 43.0], [166.443207, 88.0], [166.9608, 38.0], [181.049698, 194.0], [182.9552, 35.0], [183.064804, 89.0], [191.033997, 186.0], [209.048492, 82.0], [209.8423, 33.0], [215.889801, 228.0], [224.379395, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_18:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-9-en-1-yl)oxy)propan-2-yl oleate (delta mass: 59.963 Da; putative annotation: N/A; putative formula: COS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "788.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094760:2022.05.19_Rodrigo_03_NEG_fotoquimica_escuro_controle1_0min:scan:4076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350089", "EXTRACTSCAN": "28550", "SCANS": "28550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090200300-09b668611d91bffd95f4"}, "peaks": [[158.972504, 13.0], [267.273193, 11.0], [281.24881, 999.0], [282.260101, 162.0], [283.257996, 79.0], [340.212585, 13.0], [341.199493, 32.0], [446.305603, 99.0], [464.31601, 160.0], [464.342712, 22.0], [465.320709, 45.0], [466.304993, 15.0], [728.524719, 47.0], [728.566406, 187.0], [728.617004, 28.0], [730.570374, 94.0], [788.51947, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 282.1002 Da; putative annotation: N/A; putative formula: C16H14N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:4888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350090", "EXTRACTSCAN": "28551", "SCANS": "28551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-1900000000-1fe0d1d1332b921edee6"}, "peaks": [[38.045799, 36.0], [44.999199, 36.0], [57.029499, 36.0], [58.0336, 36.0], [71.012901, 36.0], [73.027199, 83.0], [73.780998, 36.0], [83.0112, 41.0], [89.021698, 124.0], [97.027901, 83.0], [99.042801, 36.0], [101.0233, 227.0], [102.052803, 207.0], [113.021797, 41.0], [115.040298, 83.0], [119.0327, 83.0], [128.034607, 166.0], [131.036804, 36.0], [132.031296, 36.0], [142.612198, 36.0], [143.032104, 124.0], [143.4021, 36.0], [145.618607, 36.0], [146.044601, 999.0], [147.212006, 36.0], [149.656998, 36.0], [150.319702, 36.0], [161.040802, 767.0], [163.286804, 36.0], [164.191406, 36.0], [166.685898, 36.0], [179.054794, 331.0], [179.248596, 36.0], [179.830505, 36.0], [185.1595, 36.0], [188.949799, 36.0], [199.039597, 36.0], [243.049194, 36.0], [263.079102, 124.0], [281.084015, 41.0], [299.088989, 36.0], [341.109589, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO00296 Laxapur (delta mass: 119.9802 Da; putative annotation: N/A; putative formula: C3H5OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE90_503:scan:7793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350091", "EXTRACTSCAN": "28552", "SCANS": "28552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-2930000000-150e30001e7281d8f7c6"}, "peaks": [[52.845402, 73.0], [55.926601, 56.0], [57.364899, 67.0], [65.002403, 67.0], [66.538696, 72.0], [66.794998, 86.0], [79.393402, 69.0], [79.437401, 72.0], [80.458702, 66.0], [91.018799, 134.0], [111.242302, 69.0], [117.790199, 71.0], [126.317001, 66.0], [137.594696, 65.0], [139.055603, 95.0], [141.035095, 108.0], [154.042603, 217.0], [165.0345, 194.0], [167.050201, 212.0], [182.037506, 999.0], [183.045197, 161.0], [193.030701, 94.0], [195.045593, 341.0], [209.024002, 131.0], [210.032394, 198.0], [211.040207, 576.0], [239.037094, 82.0], [249.722, 73.0], [356.661591, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 221.0893 Da; putative annotation: N/A; putative formula: C12H17NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-2-E118_IR002__111:scan:4779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350092", "EXTRACTSCAN": "28553", "SCANS": "28553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-9501000000-d9599912ff29d02498ed"}, "peaks": [[54.745998, 27.0], [58.004299, 29.0], [58.988602, 30.0], [59.0121, 999.0], [69.032799, 79.0], [71.012199, 771.0], [73.027702, 45.0], [74.822304, 29.0], [75.343102, 31.0], [85.027802, 134.0], [89.022797, 649.0], [100.038498, 40.0], [101.022797, 142.0], [113.022903, 144.0], [126.885902, 34.0], [131.0336, 189.0], [149.044006, 139.0], [166.053207, 463.0], [168.048492, 357.0], [191.056198, 77.0], [310.114502, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 189.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:3188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350093", "EXTRACTSCAN": "28554", "SCANS": "28554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07wj-7900000000-3586ed495f0118712b01"}, "peaks": [[57.033401, 166.0], [59.0126, 797.0], [61.987099, 124.0], [71.012497, 455.0], [72.991798, 325.0], [73.028198, 117.0], [74.0233, 91.0], [75.007401, 415.0], [79.956001, 275.0], [83.023804, 91.0], [85.028099, 852.0], [87.007401, 219.0], [89.023003, 177.0], [93.033401, 121.0], [94.9795, 204.0], [95.012497, 165.0], [96.958603, 115.0], [99.007401, 374.0], [99.9245, 806.0], [100.924698, 92.0], [100.932297, 291.0], [101.023003, 124.0], [103.002403, 163.0], [108.020401, 100.0], [110.034698, 158.0], [111.007202, 79.0], [113.023102, 851.0], [115.002602, 87.0], [115.919403, 881.0], [116.919403, 106.0], [116.927101, 640.0], [117.018204, 106.0], [124.005898, 89.0], [124.990196, 112.0], [129.018295, 95.0], [132.904495, 153.0], [134.036194, 999.0], [137.022995, 87.0], [149.059799, 125.0], [153.040802, 242.0], [166.017197, 228.0], [173.044998, 237.0], [175.025101, 112.0], [193.0345, 149.0], [193.049805, 675.0], [195.051895, 187.0], [196.0466, 187.0], [209.117798, 126.0], [210.956894, 230.0], [237.150208, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALICIN (delta mass: 139.0348 Da; putative annotation: N/A; putative formula: CHN9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_9RM_BESC-133-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run941:scan:2286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350094", "EXTRACTSCAN": "28555", "SCANS": "28555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-5900000000-d2da6f11d59298485e12"}, "peaks": [[69.033997, 16.0], [71.013298, 25.0], [81.034203, 162.0], [82.037498, 46.0], [83.049896, 999.0], [84.0532, 317.0], [85.029198, 13.0], [93.034401, 92.0], [94.037903, 39.0], [109.029503, 205.0], [110.032898, 69.0], [111.044998, 70.0], [112.048698, 31.0], [113.798103, 10.0], [121.029503, 406.0], [122.032799, 183.0], [122.041199, 16.0], [123.045197, 675.0], [124.048401, 316.0], [127.040001, 12.0], [134.459106, 10.0], [137.024399, 205.0], [138.028, 101.0], [155.035004, 363.0], [156.038696, 183.0], [161.044601, 20.0], [176.741196, 12.0], [190.128601, 11.0], [241.050201, 13.0], [424.133087, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:3 (delta mass: 74.0313 Da; putative annotation: N/A; putative formula: C2H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.505000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:23532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350095", "EXTRACTSCAN": "28556", "SCANS": "28556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0090003000-dafaf779704c66d49422"}, "peaks": [[279.2323, 999.0], [280.235901, 46.0], [281.251099, 206.0], [295.236298, 61.0], [297.247101, 231.0], [298.244202, 19.0], [319.230103, 19.0], [445.363495, 69.0], [559.479126, 136.0], [613.307983, 68.0], [632.953125, 41.0], [633.374023, 27.0], [633.414795, 82.0], [633.445984, 185.0], [633.469482, 172.0], [633.49231, 14.0], [633.539124, 41.0], [633.588806, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 394.3596 Da; putative annotation: N/A; putative formula: C29H46)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:22567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350096", "EXTRACTSCAN": "28557", "SCANS": "28557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mdr-9521010000-0d8ab9b84ba0c45c43e2"}, "peaks": [[59.0168, 999.0], [59.032101, 121.0], [71.016197, 477.0], [73.029503, 309.0], [83.015099, 164.0], [85.029602, 155.0], [89.024597, 775.0], [89.035698, 173.0], [95.015099, 25.0], [101.024002, 724.0], [113.024803, 576.0], [119.033302, 450.0], [161.045105, 131.0], [275.1987, 43.0], [279.217712, 129.0], [279.240112, 733.0], [304.258301, 45.0], [311.223785, 341.0], [573.378296, 62.0], [573.403625, 309.0], [573.448303, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzophenone-2 (delta mass: 112.0525 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:4423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350097", "EXTRACTSCAN": "28558", "SCANS": "28558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-0931000000-5dcdfc222c577e6a2ed0"}, "peaks": [[74.9897, 35.0], [78.957703, 76.0], [88.039001, 81.0], [91.801697, 52.0], [109.0159, 59.0], [109.028297, 999.0], [109.035896, 42.0], [116.070396, 96.0], [121.028397, 47.0], [128.034195, 244.0], [128.070404, 62.0], [129.054306, 54.0], [130.086304, 112.0], [135.044006, 51.0], [145.028702, 76.0], [146.036102, 42.0], [147.044495, 163.0], [151.037796, 35.0], [152.106903, 32.0], [159.044205, 62.0], [160.051498, 36.0], [161.023499, 32.0], [166.0858, 39.0], [173.023407, 40.0], [174.031296, 83.0], [175.039307, 946.0], [179.035095, 51.0], [201.018295, 89.0], [201.123993, 120.0], [203.070694, 66.0], [210.076797, 35.0], [218.022003, 31.0], [219.030106, 40.0], [221.081604, 61.0], [239.071594, 50.0], [244.860901, 42.0], [247.061295, 232.0], [249.055893, 43.0], [250.064499, 61.0], [265.050995, 43.0], [266.059113, 50.0], [267.066498, 268.0], [283.061096, 55.0], [298.048004, 202.0], [310.809387, 28.0], [311.057098, 178.0], [311.089996, 43.0], [313.073395, 28.0], [357.098297, 82.0], [357.136993, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 428.3638 Da; putative annotation: N/A; putative formula: C25H44N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097163_n:scan:2542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350098", "EXTRACTSCAN": "28559", "SCANS": "28559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9621000000-d8cb12699fa49fd78371"}, "peaks": [[59.012402, 907.0], [69.724297, 125.0], [71.0121, 540.0], [72.9916, 711.0], [77.017799, 125.0], [82.445999, 114.0], [89.022903, 999.0], [101.022903, 444.0], [112.984001, 408.0], [113.023102, 286.0], [115.486397, 130.0], [119.0336, 324.0], [161.008698, 146.0], [171.101501, 176.0], [179.054596, 187.0], [193.462997, 144.0], [197.913895, 133.0], [209.657104, 140.0], [291.196411, 624.0], [297.243011, 303.0], [309.206512, 434.0], [450.5802, 173.0], [591.491089, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 140.0838 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350099", "EXTRACTSCAN": "28560", "SCANS": "28560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9334000000-0d300699af944f24bcda"}, "peaks": [[59.012699, 253.0], [69.033501, 124.0], [71.012604, 246.0], [72.991997, 419.0], [73.028297, 245.0], [75.007698, 253.0], [85.028397, 182.0], [87.007698, 392.0], [87.044098, 134.0], [88.854103, 111.0], [89.023499, 104.0], [95.0495, 131.0], [97.028702, 150.0], [99.043999, 198.0], [101.0233, 157.0], [109.028397, 139.0], [111.044296, 229.0], [113.023102, 129.0], [113.059502, 116.0], [125.0597, 151.0], [139.076904, 151.0], [150.055893, 111.0], [220.157394, 492.0], [220.183304, 276.0], [234.718994, 150.0], [289.122589, 187.0], [315.107788, 187.0], [333.116394, 999.0], [333.152802, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385446-01![(2S,3R,4S,5S,6R)-2-[[(3S,4R,4aR)-4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] 2,4-dihydroxy-6-(3-hydroxyphenyl)benzoate (delta mass: 602.1602 Da; putative annotation: N/A; putative formula: C38H18N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1203.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C11_RC11_01_2988:scan:240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350100", "EXTRACTSCAN": "28561", "SCANS": "28561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190000000-869559d6d69bf24679b3"}, "peaks": [[141.020706, 87.0], [159.048294, 13.0], [183.045898, 112.0], [199.037796, 12.0], [201.055893, 238.0], [227.036896, 999.0], [228.0383, 68.0], [245.047699, 399.0], [246.049194, 13.0], [287.058899, 22.0], [317.07309, 11.0], [601.159485, 107.0], [602.156921, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 269.1113 Da; putative annotation: N/A; putative formula: C9H19NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_AB8_10L_TP2_3:scan:4602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350101", "EXTRACTSCAN": "28562", "SCANS": "28562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-6905000000-d08b25bf448a7807f9c7"}, "peaks": [[57.9823, 61.0], [59.013401, 142.0], [70.4646, 65.0], [71.014, 231.0], [72.009201, 110.0], [89.024399, 378.0], [92.694298, 70.0], [101.024498, 184.0], [104.035301, 773.0], [113.0243, 134.0], [119.034798, 142.0], [179.056503, 190.0], [193.828705, 84.0], [223.397293, 90.0], [343.124512, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine 3-O-sulfate (delta mass: 43.9788 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_20NEG:scan:5460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350102", "EXTRACTSCAN": "28563", "SCANS": "28563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6290000000-228435b993aa2ab9fbe4"}, "peaks": [[50.282902, 118.0], [51.785702, 131.0], [55.929298, 130.0], [70.8424, 104.0], [75.700897, 116.0], [79.958, 112.0], [85.105103, 113.0], [91.134903, 111.0], [96.938698, 101.0], [96.960701, 127.0], [99.115898, 101.0], [106.367699, 103.0], [156.827393, 132.0], [182.061905, 188.0], [210.058395, 999.0], [228.024597, 126.0], [246.034393, 182.0], [270.722809, 110.0], [289.621399, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 644.2916 Da; putative annotation: N/A; putative formula: C29H40N8O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_1:scan:697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350103", "EXTRACTSCAN": "28564", "SCANS": "28564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-6910000000-2150ac2068c2d866e60b"}, "peaks": [[57.0336, 76.0], [59.012798, 282.0], [69.452103, 61.0], [71.012901, 999.0], [73.028397, 92.0], [77.232597, 63.0], [85.028503, 187.0], [91.737701, 64.0], [97.028297, 65.0], [99.0075, 183.0], [109.028702, 743.0], [111.044197, 95.0], [124.016701, 77.0], [125.023697, 64.0], [126.030998, 72.0], [126.904198, 268.0], [127.038803, 104.0], [129.018799, 452.0], [137.023804, 75.0], [140.309494, 69.0], [154.0271, 148.0], [158.267303, 62.0], [159.029495, 117.0], [169.050507, 330.0], [191.054993, 69.0], [201.076294, 86.0], [220.141998, 62.0], [222.715103, 98.0], [299.614014, 78.0], [357.495209, 64.0], [358.738892, 60.0], [446.902496, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 56.0624 Da; putative annotation: N/A; putative formula: C4H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_03860:scan:4214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350104", "EXTRACTSCAN": "28565", "SCANS": "28565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-3950000000-d8da1c0ebfaa4adb762a"}, "peaks": [[57.034, 49.0], [59.013401, 630.0], [71.013496, 37.0], [71.049797, 19.0], [83.049797, 24.0], [85.029404, 27.0], [95.050102, 38.0], [97.065804, 66.0], [107.050301, 21.0], [109.065804, 35.0], [121.066002, 57.0], [123.045097, 30.0], [123.081596, 49.0], [125.0606, 21.0], [134.037201, 33.0], [135.045395, 31.0], [135.081497, 30.0], [137.060593, 34.0], [137.097107, 49.0], [139.076202, 23.0], [149.060806, 125.0], [149.097107, 172.0], [151.039902, 19.0], [151.0513, 56.0], [151.076508, 64.0], [163.039993, 107.0], [163.076508, 27.0], [165.055298, 31.0], [165.092102, 215.0], [175.039795, 27.0], [175.048004, 22.0], [175.076294, 39.0], [175.1129, 102.0], [177.092102, 75.0], [178.026901, 26.0], [179.071198, 41.0], [191.107697, 22.0], [193.014099, 20.0], [193.050507, 124.0], [193.061005, 28.0], [193.087006, 210.0], [193.097198, 25.0], [193.123199, 247.0], [219.064499, 25.0], [219.1026, 43.0], [237.0392, 63.0], [237.076599, 229.0], [237.091095, 53.0], [237.113205, 999.0], [237.149597, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 112.0526 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350105", "EXTRACTSCAN": "28566", "SCANS": "28566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9450000000-be4c91a8d4f08088f0a3"}, "peaks": [[57.0336, 305.0], [59.012901, 376.0], [71.012604, 240.0], [72.992104, 273.0], [73.028503, 307.0], [85.0289, 172.0], [87.007599, 999.0], [87.0438, 166.0], [89.023399, 213.0], [95.0494, 135.0], [97.064903, 220.0], [99.0439, 205.0], [111.008202, 145.0], [111.044098, 177.0], [113.059998, 174.0], [117.019798, 112.0], [125.999901, 109.0], [127.039299, 441.0], [139.074799, 132.0], [141.055099, 153.0], [145.049896, 187.0], [159.064606, 132.0], [220.426895, 194.0], [220.452194, 294.0], [227.091095, 187.0], [229.071106, 167.0], [231.087097, 293.0], [271.082397, 168.0], [289.093109, 502.0], [289.130005, 528.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Di-O-galloylquinic acid (delta mass: 168.0053 Da; putative annotation: N/A; putative formula: C7H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Final:scan:7304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350106", "EXTRACTSCAN": "28567", "SCANS": "28567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v6r-1951000000-ea63743b58e5dd521dcc"}, "peaks": [[52.197899, 69.0], [58.7341, 81.0], [59.013199, 73.0], [65.981796, 88.0], [71.909401, 95.0], [80.616699, 88.0], [82.186096, 79.0], [89.023697, 97.0], [91.9132, 116.0], [123.008797, 255.0], [124.508904, 94.0], [125.024101, 519.0], [130.517303, 86.0], [151.003494, 638.0], [166.998306, 146.0], [167.921997, 103.0], [169.014008, 999.0], [170.017303, 113.0], [173.045593, 284.0], [191.035004, 112.0], [191.056305, 134.0], [197.008499, 113.0], [199.025406, 141.0], [200.992996, 90.0], [203.035095, 97.0], [217.014801, 140.0], [229.014206, 209.0], [229.502502, 101.0], [231.030304, 107.0], [247.024506, 205.0], [260.328888, 128.0], [270.987915, 117.0], [273.004089, 227.0], [275.019501, 281.0], [287.783997, 101.0], [298.983398, 412.0], [300.998108, 541.0], [302.002502, 152.0], [623.242615, 104.0], [640.642517, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 121.9995 Da; putative annotation: N/A; putative formula: H3N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:10684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350107", "EXTRACTSCAN": "28568", "SCANS": "28568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe1-6910200000-d3d2baef965f475a0389"}, "peaks": [[57.687901, 74.0], [59.013199, 222.0], [63.683399, 71.0], [63.6912, 88.0], [68.570198, 74.0], [68.859596, 72.0], [70.691803, 89.0], [71.013397, 155.0], [72.653198, 90.0], [77.6054, 87.0], [78.895103, 103.0], [80.4972, 78.0], [80.694702, 106.0], [80.806, 72.0], [83.049896, 377.0], [85.755402, 85.0], [89.0242, 312.0], [91.914101, 168.0], [92.8797, 73.0], [93.931396, 79.0], [97.029404, 95.0], [112.985603, 101.0], [123.009003, 756.0], [133.414398, 83.0], [139.003098, 116.0], [141.019302, 181.0], [145.210907, 92.0], [151.003494, 999.0], [169.014206, 204.0], [174.9561, 109.0], [189.091995, 761.0], [190.095398, 148.0], [223.988007, 102.0], [241.036102, 145.0], [276.289398, 101.0], [295.133789, 224.0], [301.056885, 162.0], [399.931091, 98.0], [403.274689, 84.0], [440.602386, 92.0], [447.145111, 531.0], [448.150085, 124.0], [454.412903, 94.0], [555.330872, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 154.0993 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_C7:scan:835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350108", "EXTRACTSCAN": "28569", "SCANS": "28569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-7950000000-0a65ecb18647e1d062d9"}, "peaks": [[57.033798, 145.0], [59.013199, 999.0], [67.629601, 67.0], [71.013397, 310.0], [72.099297, 63.0], [73.028999, 129.0], [75.008499, 162.0], [81.034401, 84.0], [85.029198, 151.0], [87.008698, 143.0], [89.0243, 532.0], [91.916702, 86.0], [99.045197, 295.0], [101.024498, 161.0], [111.081802, 80.0], [113.024803, 122.0], [113.061096, 77.0], [115.040199, 141.0], [119.034897, 92.0], [121.065697, 78.0], [125.060997, 215.0], [125.097298, 147.0], [137.060104, 79.0], [143.107697, 90.0], [145.051193, 87.0], [152.069702, 79.0], [159.102707, 303.0], [171.102707, 152.0], [173.082001, 172.0], [179.108002, 185.0], [185.1185, 726.0], [187.097305, 104.0], [197.118393, 369.0], [198.629501, 76.0], [199.098297, 156.0], [201.113495, 246.0], [209.080002, 253.0], [212.233002, 76.0], [215.130096, 86.0], [223.098007, 299.0], [229.072601, 75.0], [241.1091, 303.0], [243.161499, 76.0], [257.140015, 90.0], [273.076508, 365.0], [283.154388, 90.0], [285.077606, 222.0], [285.135101, 185.0], [303.147491, 120.0], [303.18219, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxybenzaldehyde (delta mass: 58.0414 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:3641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350109", "EXTRACTSCAN": "28570", "SCANS": "28570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0900000000-fe6fbee52dd46e0c3272"}, "peaks": [[92.028801, 144.0], [93.040298, 72.0], [107.014198, 39.0], [108.0261, 409.0], [108.040901, 156.0], [109.028198, 39.0], [109.979401, 39.0], [135.043106, 44.0], [136.014801, 284.0], [137.024002, 198.0], [160.845001, 999.0], [163.034698, 311.0], [180.047394, 853.0], [195.047897, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,5,6-trimethylbenzoic acid (delta mass: 106.0415 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_1_HILICneg:scan:1621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350110", "EXTRACTSCAN": "28571", "SCANS": "28571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r01-2694000000-f5c30c629016cbd02122"}, "peaks": [[43.019001, 16.0], [57.034801, 16.0], [59.014198, 54.0], [73.0298, 38.0], [74.024902, 16.0], [78.959099, 130.0], [79.957703, 47.0], [80.965401, 129.0], [86.0252, 19.0], [93.034599, 68.0], [97.0662, 27.0], [107.050301, 75.0], [109.0299, 51.0], [110.958504, 26.0], [119.050499, 47.0], [121.030098, 59.0], [122.036903, 35.0], [123.0457, 69.0], [133.066498, 26.0], [135.081604, 124.0], [141.093002, 19.0], [147.047501, 16.0], [149.024307, 16.0], [149.061005, 18.0], [161.062302, 190.0], [169.064102, 17.0], [182.083298, 18.0], [195.081894, 117.0], [197.060806, 238.0], [198.068695, 309.0], [199.076004, 172.0], [211.076004, 99.0], [212.084305, 214.0], [213.092407, 412.0], [221.192398, 18.0], [227.128799, 57.0], [239.166306, 37.0], [241.086594, 19.0], [241.143799, 20.0], [243.077301, 99.0], [257.080688, 258.0], [257.11911, 999.0], [258.121185, 47.0], [265.183807, 19.0], [283.100891, 139.0], [283.149689, 24.0], [300.791687, 17.0], [301.11911, 859.0], [301.166504, 309.0], [301.207611, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 216.0634 Da; putative annotation: N/A; putative formula: C9H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_91RM_GW-4579-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run942:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350111", "EXTRACTSCAN": "28572", "SCANS": "28572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0931003000-0ab05748b79205bf2174"}, "peaks": [[83.050102, 68.0], [93.034599, 59.0], [95.050301, 22.0], [109.029503, 42.0], [111.045197, 105.0], [112.985703, 507.0], [121.029503, 999.0], [123.045197, 297.0], [133.065903, 38.0], [137.024506, 369.0], [139.0401, 47.0], [147.911804, 22.0], [147.921295, 30.0], [150.032303, 299.0], [151.0401, 80.0], [155.035004, 42.0], [159.066498, 20.0], [159.081604, 76.0], [169.050797, 36.0], [169.065994, 58.0], [175.076706, 21.0], [180.973099, 333.0], [185.060806, 38.0], [187.061203, 354.0], [187.076508, 237.0], [202.078796, 410.0], [203.071396, 54.0], [205.087097, 28.0], [211.061096, 35.0], [213.055695, 181.0], [219.102493, 68.0], [231.066193, 81.0], [235.097702, 229.0], [263.092499, 243.0], [281.103607, 20.0], [297.097809, 29.0], [307.082397, 287.0], [387.108795, 24.0], [389.124298, 162.0], [447.052094, 25.0], [509.145508, 43.0], [513.098816, 26.0], [527.155823, 99.0], [575.177673, 22.0], [585.083984, 22.0], [603.171326, 55.0], [621.197571, 529.0], [651.130981, 36.0], [665.186707, 123.0], [697.212891, 638.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LSTa (delta mass: 575.5565 Da; putative annotation: N/A; putative formula: C38H74NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1572.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SFG-WM_n:scan:4608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350112", "EXTRACTSCAN": "28573", "SCANS": "28573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-4791200000-3b888be30f2e70d7df8a"}, "peaks": [[78.957603, 90.0], [83.012802, 93.0], [87.007896, 768.0], [89.023399, 92.0], [101.023399, 127.0], [109.485603, 61.0], [112.039398, 117.0], [113.023399, 163.0], [117.085899, 64.0], [126.055, 112.0], [129.114594, 67.0], [142.0495, 145.0], [147.132904, 68.0], [152.994995, 343.0], [154.0495, 264.0], [180.723007, 68.0], [181.040604, 63.0], [281.247986, 922.0], [290.087402, 999.0], [291.09079, 188.0], [305.0242, 207.0], [305.065002, 120.0], [314.330994, 65.0], [371.079102, 73.0], [417.240295, 405.0], [435.250885, 133.0], [531.330627, 91.0], [592.562195, 78.0], [699.487, 127.0], [730.572083, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_G6:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350113", "EXTRACTSCAN": "28574", "SCANS": "28574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1902000000-713305bc20e93c913cb9"}, "peaks": [[57.034, 89.0], [60.068401, 43.0], [73.028999, 251.0], [107.050201, 196.0], [121.029404, 91.0], [125.097397, 226.0], [135.0457, 62.0], [145.065598, 875.0], [149.060898, 999.0], [149.071793, 101.0], [157.895905, 55.0], [163.076508, 151.0], [187.097504, 471.0], [223.098404, 222.0], [224.101593, 65.0], [313.145386, 122.0], [331.153015, 742.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 112.0523 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:5780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350114", "EXTRACTSCAN": "28575", "SCANS": "28575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9400000000-17611d3359a35cb64ccc"}, "peaks": [[51.347401, 89.0], [56.263802, 101.0], [57.4268, 108.0], [59.013, 987.0], [71.0131, 849.0], [73.028801, 238.0], [73.387497, 140.0], [77.102898, 116.0], [77.387001, 110.0], [80.995003, 122.0], [81.686203, 124.0], [83.298103, 114.0], [85.028999, 431.0], [86.1838, 137.0], [89.023903, 790.0], [91.9132, 345.0], [95.506104, 116.0], [97.827698, 109.0], [101.024002, 999.0], [113.0243, 552.0], [114.110703, 121.0], [119.034798, 286.0], [123.332901, 124.0], [125.128899, 128.0], [130.087204, 148.0], [161.0457, 142.0], [162.968994, 130.0], [280.191895, 128.0], [286.779205, 129.0], [291.108704, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Creatinine; LC-tDDA; CE30 (delta mass: 23.9988 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "136.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A4_Hilic_neg:scan:5113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350115", "EXTRACTSCAN": "28576", "SCANS": "28576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9400000000-50dd8229b7c81bf2ab9d"}, "peaks": [[64.017998, 140.0], [65.014, 999.0], [65.998398, 548.0], [66.011803, 142.0], [66.031097, 18.0], [66.037903, 18.0], [67.030602, 705.0], [68.014, 325.0], [69.009804, 109.0], [77.018097, 77.0], [79.032402, 350.0], [81.008797, 59.0], [82.028397, 198.0], [83.023399, 60.0], [89.018303, 62.0], [90.0131, 31.0], [91.031197, 104.0], [93.018097, 95.0], [94.034897, 170.0], [95.027496, 192.0], [96.033997, 321.0], [105.0289, 45.0], [106.0383, 270.0], [108.021301, 114.0], [108.0541, 23.0], [109.004097, 46.0], [109.0383, 548.0], [109.051102, 137.0], [118.035004, 119.0], [121.028297, 168.0], [133.998093, 51.0], [135.970306, 370.0], [136.010498, 268.0], [136.022293, 127.0], [136.051804, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl (3Z)-2-(.beta.-D-glucopyranosyloxy)-4-(2-(2-(4-hydroxyphenyl)ethoxy)-2-oxoethyl)-3-(2-(((2E)-3-phenylprop-2-enoyl)oxy)ethylidene)-3,4-dihydro-2H-pyran-5-carboxylate (delta mass: 670.2423 Da; putative annotation: N/A; putative formula: C39H42O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1339.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A5_RA5_01_8467:scan:409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350116", "EXTRACTSCAN": "28577", "SCANS": "28577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0932000000-659dd0034e0635a1c7e1"}, "peaks": [[101.024101, 37.0], [103.055603, 14.0], [111.007896, 33.0], [119.050003, 36.0], [121.027802, 18.0], [127.041, 46.0], [137.059692, 26.0], [143.031799, 11.0], [147.045105, 999.0], [148.048401, 33.0], [151.076202, 161.0], [163.040894, 31.0], [171.027802, 16.0], [177.059799, 10.0], [179.035294, 87.0], [187.080597, 12.0], [189.018402, 27.0], [195.066696, 149.0], [215.071106, 69.0], [239.054794, 15.0], [257.080902, 12.0], [291.087891, 532.0], [292.093292, 25.0], [315.124786, 207.0], [316.135712, 32.0], [327.086487, 17.0], [359.114288, 176.0], [360.1185, 33.0], [405.132507, 112.0], [406.143585, 11.0], [507.170593, 148.0], [508.164703, 29.0], [669.220276, 106.0], [670.223389, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 346.4197 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.529000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:4919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350117", "EXTRACTSCAN": "28578", "SCANS": "28578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-79937c3fe51efb56bb2c"}, "peaks": [[44.9958, 74.0], [61.017799, 25.0], [71.013397, 50.0], [73.028999, 25.0], [74.031601, 50.0], [81.026299, 25.0], [83.0131, 25.0], [84.041901, 25.0], [89.024902, 99.0], [90.026199, 50.0], [97.029999, 99.0], [98.034897, 25.0], [99.040703, 25.0], [101.025398, 172.0], [102.025101, 50.0], [103.031197, 50.0], [113.021103, 50.0], [114.028801, 25.0], [115.047096, 25.0], [116.044098, 50.0], [117.0439, 25.0], [119.031898, 99.0], [121.0382, 50.0], [125.016098, 25.0], [131.032806, 25.0], [143.034607, 196.0], [144.038101, 74.0], [145.0401, 74.0], [146.035294, 50.0], [150.041595, 25.0], [160.546295, 25.0], [161.039993, 999.0], [162.049194, 294.0], [163.047195, 320.0], [164.048294, 74.0], [165.048798, 25.0], [179.054001, 482.0], [180.059601, 291.0], [181.062393, 227.0], [182.064102, 50.0], [263.087189, 74.0], [264.093506, 50.0], [265.087891, 74.0], [282.087708, 50.0], [283.098785, 25.0], [341.116486, 50.0], [342.116486, 74.0], [343.115387, 74.0], [344.110596, 25.0], [345.130707, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 578.5296 Da; putative annotation: N/A; putative formula: C38H66N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.565000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:5165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350118", "EXTRACTSCAN": "28579", "SCANS": "28579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aba-4590000100-aeebf2b3b164fdce6372"}, "peaks": [[55.5495, 23.0], [59.012798, 167.0], [65.492203, 21.0], [71.012802, 327.0], [72.992104, 225.0], [73.694901, 22.0], [73.706703, 30.0], [73.756104, 24.0], [73.848198, 22.0], [75.007698, 58.0], [85.028503, 232.0], [87.007599, 112.0], [89.023399, 93.0], [92.206902, 21.0], [99.022499, 22.0], [101.023499, 46.0], [103.002602, 22.0], [103.072601, 27.0], [113.018997, 43.0], [113.023399, 405.0], [116.359802, 24.0], [117.018097, 30.0], [117.229103, 21.0], [124.125198, 21.0], [131.034393, 24.0], [133.013504, 145.0], [153.015793, 31.0], [154.995499, 530.0], [155.999496, 22.0], [171.101807, 24.0], [193.034805, 54.0], [197.190506, 42.0], [215.017197, 98.0], [253.093201, 123.0], [254.096405, 29.0], [255.233093, 999.0], [255.248703, 34.0], [256.236511, 110.0], [279.234314, 43.0], [295.22821, 57.0], [297.243805, 964.0], [298.246399, 102.0], [303.497101, 45.0], [348.072693, 21.0], [616.575073, 21.0], [691.841919, 23.0], [702.517517, 135.0], [703.523499, 63.0], [724.498474, 137.0], [725.502014, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 57.0239 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_fullscan1_neg:scan:1980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350119", "EXTRACTSCAN": "28580", "SCANS": "28580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-b6917c6e345fea655a33"}, "peaks": [[74.023903, 55.0], [74.0242, 98.0], [74.024498, 135.0], [74.024803, 111.0], [74.025101, 65.0], [79.956802, 50.0], [79.957199, 68.0], [79.957497, 56.0], [100.002701, 59.0], [100.003098, 179.0], [100.003601, 308.0], [100.004097, 400.0], [100.004501, 311.0], [100.004997, 182.0], [100.005501, 60.0], [116.049202, 46.0], [116.049797, 95.0], [116.050301, 146.0], [116.050903, 142.0], [116.051498, 90.0], [116.052101, 42.0], [123.044998, 38.0], [140.049896, 40.0], [140.050705, 59.0], [140.051407, 54.0], [142.063202, 46.0], [142.063995, 195.0], [142.064804, 509.0], [142.065598, 847.0], [142.066406, 999.0], [142.0672, 719.0], [142.067993, 399.0], [142.068802, 130.0], [142.069595, 43.0], [163.058304, 67.0], [163.059296, 96.0], [163.060303, 85.0], [163.061203, 52.0], [168.044205, 52.0], [168.045303, 75.0], [168.046295, 64.0], [199.085495, 81.0], [199.086807, 135.0], [199.088104, 158.0], [199.089401, 113.0], [199.090805, 62.0], [243.014694, 38.0], [243.016495, 46.0], [243.122498, 42.0], [243.124298, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 62.0723 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350120", "EXTRACTSCAN": "28581", "SCANS": "28581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01si-9816000000-29a5f8ca6f94e94b1640"}, "peaks": [[50.676601, 16.0], [52.294701, 16.0], [53.753101, 17.0], [54.5522, 14.0], [59.0135, 121.0], [59.618698, 21.0], [71.013702, 165.0], [72.992798, 70.0], [75.008698, 395.0], [79.957199, 26.0], [85.029404, 294.0], [87.008598, 99.0], [89.0242, 72.0], [92.064697, 27.0], [95.013702, 65.0], [95.5467, 22.0], [99.008698, 79.0], [99.081596, 59.0], [101.024498, 45.0], [103.0037, 52.0], [106.790398, 20.0], [108.365601, 30.0], [113.024399, 583.0], [113.030296, 13.0], [115.003601, 26.0], [115.512299, 24.0], [117.019096, 69.0], [129.019394, 55.0], [135.045898, 27.0], [145.061005, 29.0], [155.071198, 125.0], [175.024796, 125.0], [175.040207, 139.0], [177.092407, 23.0], [186.844604, 26.0], [193.035904, 64.0], [206.3647, 22.0], [213.113693, 32.0], [243.957397, 24.0], [251.055695, 157.0], [251.093002, 53.0], [309.315186, 29.0], [331.046997, 66.0], [331.122803, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 176.0207 Da; putative annotation: N/A; putative formula: C2H5N6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060139:scan:1498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350121", "EXTRACTSCAN": "28582", "SCANS": "28582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0690000000-3be22cf880a7fceac894"}, "peaks": [[123.0597, 24.0], [145.154602, 13.0], [157.034195, 12.0], [163.081299, 109.0], [174.981506, 592.0], [176.0383, 13.0], [193.072693, 20.0], [207.075897, 88.0], [224.187195, 24.0], [225.062393, 999.0], [226.134399, 12.0], [383.139099, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 11.4388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Serum-1:scan:2224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350122", "EXTRACTSCAN": "28583", "SCANS": "28583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7r-4900000000-674d311095df986cad07"}, "peaks": [[58.0075, 73.0], [58.992298, 40.0], [59.014099, 999.0], [61.017399, 30.0], [68.995796, 288.0], [71.013901, 502.0], [84.012802, 35.0], [85.028603, 46.0], [88.043701, 72.0], [89.023804, 658.0], [99.007698, 50.0], [101.024696, 266.0], [102.055801, 95.0], [113.025703, 228.0], [114.029198, 54.0], [116.033203, 54.0], [116.973099, 136.0], [118.052399, 123.0], [118.970299, 41.0], [119.034401, 227.0], [123.007202, 42.0], [124.005203, 84.0], [127.003601, 106.0], [127.0504, 71.0], [128.036102, 877.0], [128.997498, 322.0], [129.040802, 114.0], [131.084, 707.0], [132.081894, 224.0], [141.011307, 45.0], [146.982407, 69.0], [148.968506, 31.0], [149.011597, 62.0], [149.042603, 31.0], [151.044693, 124.0], [152.001495, 78.0], [152.035507, 311.0], [157.035095, 95.0], [157.124603, 261.0], [161.045807, 104.0], [162.955902, 32.0], [163.060394, 64.0], [164.039703, 65.0], [166.047699, 49.0], [166.992996, 195.0], [167.039993, 49.0], [168.027298, 147.0], [169.417603, 33.0], [171.140396, 124.0], [173.105896, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 134.0578 Da; putative annotation: N/A; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350123", "EXTRACTSCAN": "28584", "SCANS": "28584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qa-2930000000-180651c3073d1458a038"}, "peaks": [[57.033298, 98.0], [59.012299, 78.0], [65.200897, 55.0], [69.211403, 491.0], [71.012497, 175.0], [73.028397, 77.0], [84.575897, 61.0], [85.028297, 225.0], [96.780701, 205.0], [99.043701, 371.0], [107.048698, 93.0], [108.020203, 227.0], [113.059402, 999.0], [122.036201, 65.0], [123.0439, 310.0], [125.059402, 339.0], [130.025497, 711.0], [130.033493, 86.0], [131.0336, 268.0], [134.035995, 503.0], [135.044006, 188.0], [144.037994, 63.0], [144.769501, 76.0], [147.043701, 131.0], [148.051193, 326.0], [149.059204, 440.0], [150.418594, 64.0], [159.044006, 103.0], [162.0672, 71.0], [168.233093, 60.0], [169.049805, 137.0], [187.0392, 76.0], [194.082001, 188.0], [198.924301, 65.0], [215.070999, 144.0], [216.078201, 172.0], [231.1017, 430.0], [249.113007, 657.0], [275.092499, 130.0], [293.069794, 121.0], [293.102997, 732.0], [293.213898, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 532.1644 Da; putative annotation: N/A; putative formula: C22H33N2O9PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1035.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350124", "EXTRACTSCAN": "28585", "SCANS": "28585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0913020107-44a8869b88c466780296"}, "peaks": [[143.034607, 107.0], [161.039795, 239.0], [161.041702, 505.0], [161.043594, 781.0], [161.045593, 756.0], [161.047501, 479.0], [161.0495, 222.0], [179.0504, 167.0], [179.052704, 293.0], [179.054993, 391.0], [179.057205, 317.0], [179.059494, 187.0], [221.063004, 121.0], [221.066193, 155.0], [221.069305, 146.0], [221.072403, 102.0], [281.086792, 116.0], [281.091309, 102.0], [341.102997, 169.0], [341.109009, 249.0], [341.11499, 208.0], [341.121002, 113.0], [383.104889, 123.0], [383.112, 222.0], [383.11911, 296.0], [383.126312, 229.0], [383.133392, 129.0], [425.129608, 128.0], [425.137909, 116.0], [503.155304, 118.0], [503.165985, 138.0], [503.176697, 110.0], [545.148193, 130.0], [545.160217, 242.0], [545.172302, 328.0], [545.184387, 257.0], [545.196472, 146.0], [665.195679, 121.0], [665.211975, 151.0], [665.228271, 128.0], [707.199097, 177.0], [707.216919, 284.0], [707.234802, 300.0], [707.252625, 191.0], [989.242493, 235.0], [989.271973, 546.0], [989.301514, 885.0], [989.330994, 999.0], [989.360474, 693.0], [989.390015, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 120.0453 Da; putative annotation: N/A; putative formula: C3H9N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D015d0:scan:3703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350125", "EXTRACTSCAN": "28586", "SCANS": "28586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-6940000000-9b89fc841fac87e64158"}, "peaks": [[57.745399, 105.0], [58.158798, 121.0], [63.535301, 121.0], [65.013, 244.0], [65.701698, 119.0], [66.008301, 399.0], [73.453102, 141.0], [82.039597, 124.0], [90.008301, 131.0], [106.039703, 999.0], [107.035301, 284.0], [107.042099, 134.0], [131.035095, 246.0], [157.051804, 145.0], [172.0625, 193.0], [224.6306, 131.0], [225.090103, 152.0], [235.068695, 168.0], [237.088806, 184.0], [252.100494, 176.0], [276.105896, 138.0], [303.111694, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 9.9044 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Glu_100_tech1-neg:scan:3879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350126", "EXTRACTSCAN": "28587", "SCANS": "28587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0390000000-f55d1333639098fcef06"}, "peaks": [[141.016403, 74.0], [161.908798, 14.0], [165.992798, 23.0], [176.892395, 124.0], [178.094696, 79.0], [179.029602, 269.0], [180.012695, 30.0], [181.0392, 47.0], [192.897705, 260.0], [194.176193, 27.0], [195.111694, 161.0], [196.026993, 30.0], [197.187393, 13.0], [200.250793, 119.0], [201.326202, 461.0], [204.038193, 140.0], [204.992996, 177.0], [206.005096, 36.0], [207.315002, 265.0], [208.033798, 170.0], [211.505096, 46.0], [213.827393, 88.0], [222.014008, 130.0], [222.998703, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 132.0428 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096921_n:scan:117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350127", "EXTRACTSCAN": "28588", "SCANS": "28588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9622000000-017fb3fb1247c865aae9"}, "peaks": [[57.033001, 41.0], [59.012402, 293.0], [61.987, 54.0], [71.012299, 229.0], [72.991699, 64.0], [73.028099, 88.0], [75.007301, 631.0], [78.957497, 258.0], [85.028, 151.0], [87.007202, 113.0], [89.022903, 257.0], [92.926399, 275.0], [94.923698, 492.0], [96.920601, 148.0], [96.958801, 281.0], [99.007301, 133.0], [101.023102, 262.0], [102.955299, 44.0], [105.018204, 47.0], [111.007401, 67.0], [113.023201, 174.0], [117.018204, 40.0], [119.033501, 98.0], [126.903702, 351.0], [129.018097, 363.0], [131.033798, 63.0], [141.018005, 84.0], [159.029205, 151.0], [161.0448, 55.0], [167.019501, 159.0], [170.882904, 95.0], [176.899506, 360.0], [177.040207, 97.0], [178.897095, 76.0], [179.055206, 81.0], [214.861694, 93.0], [228.841507, 40.0], [230.838898, 178.0], [236.857803, 114.0], [237.061996, 42.0], [238.854507, 39.0], [238.881393, 49.0], [260.882904, 286.0], [268.357788, 39.0], [297.085205, 54.0], [298.846497, 44.0], [318.842712, 45.0], [321.085907, 39.0], [356.811615, 43.0], [357.104095, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TRICARBALLYLIC ACID (delta mass: 21.9817 Da; putative annotation: N/A; putative formula: C2H-2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:6631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350128", "EXTRACTSCAN": "28589", "SCANS": "28589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9400000000-0a3a6759615fcd89d11e"}, "peaks": [[40.994801, 46.0], [59.009899, 232.0], [60.971401, 40.0], [61.995098, 40.0], [66.033699, 40.0], [69.032898, 805.0], [69.736504, 40.0], [71.009697, 139.0], [71.6912, 40.0], [75.119003, 40.0], [76.969597, 46.0], [85.025497, 93.0], [87.042099, 999.0], [87.805603, 40.0], [91.014801, 40.0], [93.039803, 40.0], [97.986801, 46.0], [104.989899, 93.0], [107.002602, 40.0], [109.012299, 40.0], [112.675797, 40.0], [113.022202, 139.0], [114.998497, 40.0], [119.016403, 139.0], [122.014099, 40.0], [130.634293, 40.0], [130.984695, 46.0], [132.008102, 40.0], [134.999207, 93.0], [136.934601, 46.0], [146.944199, 40.0], [154.941406, 46.0], [157.012604, 185.0], [178.976593, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benzoic acid + 1O, 1MeO, O-Hex (delta mass: 42.012 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350129", "EXTRACTSCAN": "28590", "SCANS": "28590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1892000000-9ec66b4efb4e68eec76c"}, "peaks": [[59.014301, 80.0], [68.858597, 33.0], [71.014297, 65.0], [85.029999, 203.0], [87.009598, 57.0], [100.758202, 36.0], [125.025299, 380.0], [127.192101, 39.0], [129.020294, 160.0], [134.038101, 198.0], [135.046204, 55.0], [149.023697, 41.0], [150.034195, 55.0], [162.917206, 33.0], [165.056107, 50.0], [177.041901, 50.0], [179.036499, 90.0], [191.072205, 48.0], [193.051605, 635.0], [194.022995, 226.0], [195.052002, 67.0], [209.046402, 999.0], [209.068298, 850.0], [218.385101, 36.0], [222.972397, 37.0], [224.989807, 94.0], [240.986298, 50.0], [256.842804, 47.0], [268.979614, 162.0], [286.88501, 57.0], [299.037811, 97.0], [327.033691, 244.0], [340.414886, 36.0], [358.995697, 39.0], [370.869904, 124.0], [371.097992, 102.0], [371.1427, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-2-methylbenzoic acid (delta mass: 51.0106 Da; putative annotation: N/A; putative formula: C3HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C4_Hilic_neg:scan:1679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350130", "EXTRACTSCAN": "28591", "SCANS": "28591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-4900000000-796ece8ff9d83a8f42c3"}, "peaks": [[61.988201, 999.0], [64.012901, 184.0], [65.012604, 370.0], [65.997398, 221.0], [66.010399, 116.0], [68.013702, 95.0], [72.008698, 219.0], [82.030098, 208.0], [89.013, 216.0], [91.031197, 109.0], [92.022499, 138.0], [93.029404, 83.0], [105.045898, 132.0], [106.033501, 89.0], [106.041397, 794.0], [107.050003, 771.0], [111.052002, 121.0], [112.016602, 91.0], [119.028603, 188.0], [120.027901, 94.0], [120.055496, 94.0], [121.048401, 189.0], [122.035202, 127.0], [122.046799, 95.0], [129.039795, 130.0], [130.042603, 98.0], [132.052002, 264.0], [133.040802, 165.0], [133.048294, 132.0], [133.061996, 99.0], [134.034805, 133.0], [143.069504, 206.0], [144.035294, 275.0], [145.048096, 104.0], [147.032196, 382.0], [147.043304, 156.0], [147.066498, 70.0], [148.062607, 140.0], [149.050003, 140.0], [156.104797, 72.0], [158.033401, 144.0], [158.0625, 108.0], [158.077499, 72.0], [159.042892, 72.0], [160.0569, 109.0], [160.1017, 145.0], [161.0215, 146.0], [161.043304, 146.0], [175.065308, 228.0], [202.040497, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 616.3631 Da; putative annotation: (3S,4S,6aR,6bS,8R,8aR,12aS,14bR)-8-Hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid; putative formula: C35H52O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:1588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350131", "EXTRACTSCAN": "28592", "SCANS": "28592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9810000800-43876f90b3f468157b87"}, "peaks": [[59.0126, 295.0], [60.069, 31.0], [71.012604, 253.0], [73.028099, 58.0], [85.028, 25.0], [87.007797, 27.0], [89.023201, 346.0], [96.998199, 27.0], [97.016098, 25.0], [101.0233, 360.0], [103.038803, 64.0], [113.0233, 124.0], [119.034103, 156.0], [131.033905, 51.0], [143.034103, 109.0], [161.045502, 32.0], [163.060699, 92.0], [193.184204, 27.0], [205.071899, 103.0], [210.632202, 25.0], [220.423294, 24.0], [256.197296, 25.0], [296.297485, 32.0], [419.484589, 27.0], [585.586182, 27.0], [597.009399, 26.0], [712.565186, 32.0], [751.427979, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ACETALDEHYDE (delta mass: 86.0005 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_502:scan:6245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350132", "EXTRACTSCAN": "28593", "SCANS": "28593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-2900000000-8024b5312f05f11188c8"}, "peaks": [[55.337399, 56.0], [61.484798, 65.0], [63.915298, 67.0], [64.920097, 58.0], [66.483299, 61.0], [66.7062, 74.0], [67.298698, 76.0], [74.590698, 68.0], [81.868797, 72.0], [89.836197, 73.0], [108.698898, 75.0], [128.042404, 114.0], [128.050903, 999.0], [130.066696, 334.0], [156.081802, 179.0], [157.053604, 114.0], [158.061401, 194.0], [172.040604, 314.0], [172.076797, 256.0], [232.933594, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 168.1051 Da; putative annotation: N/A; putative formula: C12H12N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350133", "EXTRACTSCAN": "28594", "SCANS": "28594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9012700000-697a6aa299ccd2122df6"}, "peaks": [[59.012402, 30.0], [79.955902, 110.0], [80.585899, 15.0], [83.085701, 15.0], [95.951103, 20.0], [96.958801, 999.0], [102.295601, 16.0], [133.780197, 15.0], [185.117203, 53.0], [202.221298, 15.0], [221.085602, 19.0], [247.063599, 25.0], [265.0755, 119.0], [265.099396, 21.0], [307.084991, 231.0], [337.0961, 50.0], [367.106415, 82.0], [397.20639, 17.0], [423.380798, 16.0], [427.127014, 983.0], [427.187805, 28.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 176.0215 Da; putative annotation: N/A; putative formula: C10H9O-1PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350134", "EXTRACTSCAN": "28595", "SCANS": "28595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9804000000-9c729369c869156d9ff1"}, "peaks": [[53.936798, 67.0], [55.018902, 178.0], [59.013802, 251.0], [59.925201, 71.0], [61.5107, 80.0], [71.014099, 428.0], [71.965103, 91.0], [73.029404, 183.0], [79.006203, 85.0], [83.014099, 116.0], [85.029404, 214.0], [92.398903, 78.0], [99.009499, 82.0], [101.024696, 999.0], [108.759102, 70.0], [113.025002, 93.0], [132.283005, 72.0], [161.045807, 172.0], [175.056107, 369.0], [200.854599, 78.0], [258.935608, 83.0], [318.057007, 81.0], [336.833008, 81.0], [337.068298, 741.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 40.0 eV (delta mass: 61.9792 Da; putative annotation: N/A; putative formula: C4H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T29_Final:scan:5545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350135", "EXTRACTSCAN": "28596", "SCANS": "28596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6591000000-a59d11fcc89825d61277"}, "peaks": [[59.0131, 296.0], [61.2057, 98.0], [63.919201, 110.0], [64.470398, 93.0], [68.672302, 111.0], [71.013496, 259.0], [76.385597, 107.0], [78.982803, 105.0], [80.936798, 104.0], [81.890404, 110.0], [84.507599, 106.0], [85.028999, 129.0], [85.921501, 119.0], [89.024002, 311.0], [96.975502, 115.0], [100.7034, 106.0], [101.024498, 169.0], [105.810699, 112.0], [109.195999, 127.0], [117.204903, 112.0], [119.049599, 124.0], [137.024399, 145.0], [146.103104, 116.0], [160.604004, 144.0], [165.018997, 625.0], [192.632294, 115.0], [193.695099, 111.0], [208.001404, 379.0], [209.009003, 999.0], [223.024902, 166.0], [233.009399, 138.0], [235.228699, 107.0], [240.028595, 145.0], [241.035507, 422.0], [251.020096, 339.0], [283.04599, 200.0], [293.679108, 131.0], [324.290894, 135.0], [364.263, 114.0], [374.3255, 155.0], [403.087708, 282.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(.beta.-D-Glucopyranosyloxy)-15-hydroxy-2,15-dimethylhexadecanoic acid (delta mass: 88.0161 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_46_st2a_FR_3h_5ul_ddms2:scan:3793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350136", "EXTRACTSCAN": "28597", "SCANS": "28597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9311000000-3b19a7748398b0d76d7a"}, "peaks": [[52.036598, 77.0], [52.102901, 72.0], [52.931198, 76.0], [53.116501, 72.0], [56.026699, 92.0], [59.012699, 999.0], [61.0723, 84.0], [64.285301, 85.0], [65.599899, 74.0], [67.609901, 87.0], [68.464401, 79.0], [69.646202, 97.0], [71.012703, 679.0], [73.028297, 104.0], [77.442802, 84.0], [78.005402, 78.0], [85.028397, 132.0], [86.569801, 88.0], [87.0075, 127.0], [87.655701, 83.0], [89.023201, 537.0], [96.437401, 79.0], [101.023201, 455.0], [106.908203, 83.0], [113.023201, 290.0], [116.439003, 93.0], [119.033699, 284.0], [122.218102, 78.0], [125.910301, 91.0], [126.388802, 89.0], [180.909607, 87.0], [212.275208, 81.0], [216.162003, 110.0], [257.773407, 93.0], [280.144104, 86.0], [291.00119, 86.0], [303.406799, 86.0], [333.519592, 83.0], [357.264008, 455.0], [387.337189, 82.0], [540.536377, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 39.0614 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:9217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350137", "EXTRACTSCAN": "28598", "SCANS": "28598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1509000000-a3a56b3a3372a448ff15"}, "peaks": [[52.683601, 10.0], [57.033901, 44.0], [59.877701, 11.0], [61.610802, 11.0], [68.8116, 10.0], [73.0289, 14.0], [74.385101, 13.0], [75.843002, 11.0], [82.629204, 12.0], [83.098999, 12.0], [85.773201, 13.0], [94.094299, 13.0], [103.209198, 13.0], [103.659897, 13.0], [107.560501, 11.0], [109.029503, 29.0], [120.3563, 14.0], [121.029503, 67.0], [122.033096, 22.0], [122.377701, 14.0], [143.910507, 12.0], [145.616302, 14.0], [147.020798, 12.0], [149.060699, 78.0], [150.064194, 19.0], [155.907196, 12.0], [156.039398, 13.0], [163.076508, 15.0], [165.055496, 137.0], [166.059204, 24.0], [169.425995, 16.0], [174.320007, 13.0], [178.530396, 12.0], [179.071198, 248.0], [180.074799, 72.0], [187.096298, 14.0], [205.050293, 13.0], [208.5905, 14.0], [215.617996, 13.0], [239.164093, 12.0], [268.874786, 16.0], [300.326111, 13.0], [300.984589, 14.0], [300.99881, 999.0], [302.002014, 111.0], [322.980896, 59.0], [329.139099, 165.0], [330.1427, 63.0], [331.145386, 31.0], [345.264313, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:102040 (delta mass: 57.9594 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089762:B2:scan:2710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350138", "EXTRACTSCAN": "28599", "SCANS": "28599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0090000000-9fe6b7b2644c2967d315"}, "peaks": [[71.013, 95.0], [74.960999, 40.0], [80.9646, 11.0], [89.948303, 15.0], [96.959602, 15.0], [128.972504, 20.0], [146.961395, 47.0], [170.987503, 20.0], [174.956299, 37.0], [192.115601, 17.0], [193.159698, 100.0], [194.162704, 12.0], [220.147003, 266.0], [221.1548, 801.0], [222.1586, 60.0], [227.201508, 20.0], [231.1754, 15.0], [236.105698, 999.0], [237.109299, 85.0], [249.186096, 41.0], [275.16571, 51.0], [278.106293, 61.0], [279.110992, 14.0], [283.191803, 19.0], [293.178802, 125.0], [294.181488, 11.0], [333.122101, 14.0], [351.132507, 29.0], [351.218597, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 27.0104 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_AAM:scan:753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350139", "EXTRACTSCAN": "28600", "SCANS": "28600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-069r-3900000000-e52ca45886ee2cf855ef"}, "peaks": [[58.029099, 257.0], [59.0163, 259.0], [60.0453, 65.0], [71.017799, 142.0], [86.026604, 156.0], [88.045097, 158.0], [116.037201, 999.0], [128.050003, 286.0], [129.064194, 287.0], [130.066605, 673.0], [131.040405, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 464.0555 Da; putative annotation: N/A; putative formula: C18H17N4O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350140", "EXTRACTSCAN": "28601", "SCANS": "28601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9400000000-fb5baf7f19739791e36c"}, "peaks": [[54.191399, 53.0], [59.013, 246.0], [60.6646, 47.0], [71.013199, 228.0], [71.567802, 51.0], [76.663696, 53.0], [78.225502, 57.0], [78.958504, 193.0], [81.909203, 55.0], [84.547401, 55.0], [84.634903, 51.0], [85.028999, 125.0], [85.276497, 55.0], [87.008301, 106.0], [89.023903, 355.0], [89.203201, 51.0], [91.913002, 80.0], [91.993797, 68.0], [96.959702, 999.0], [96.969299, 146.0], [101.024101, 240.0], [110.9851, 530.0], [113.0242, 349.0], [119.034798, 184.0], [144.241806, 59.0], [151.054993, 64.0], [161.465897, 73.0], [190.889603, 59.0], [293.088013, 142.0], [317.056, 70.0], [369.599915, 67.0], [436.643799, 78.0], [517.140198, 128.0], [581.980774, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 298.012 Da; putative annotation: N/A; putative formula: C7H12N2O7P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:9173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350141", "EXTRACTSCAN": "28602", "SCANS": "28602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-9834000000-77e0ecbc89e25d527c8e"}, "peaks": [[52.326, 38.0], [59.013302, 682.0], [60.016701, 78.0], [71.013496, 480.0], [83.050003, 931.0], [83.052399, 58.0], [84.053398, 175.0], [85.029297, 58.0], [89.0243, 999.0], [90.027802, 146.0], [91.9133, 100.0], [92.491402, 39.0], [92.670403, 38.0], [95.013901, 59.0], [101.024399, 348.0], [109.029503, 92.0], [113.024597, 244.0], [114.027802, 61.0], [119.035301, 137.0], [120.039001, 52.0], [121.029503, 208.0], [123.045799, 40.0], [125.024498, 48.0], [147.045197, 45.0], [147.576797, 41.0], [151.004196, 211.0], [169.014206, 231.0], [178.998993, 153.0], [179.056702, 71.0], [179.071701, 58.0], [189.092194, 855.0], [189.100006, 65.0], [190.095398, 742.0], [190.1026, 54.0], [191.098404, 62.0], [205.087097, 594.0], [206.0905, 79.0], [209.000595, 42.0], [295.134399, 151.0], [296.137085, 381.0], [297.140808, 48.0], [301.018585, 79.0], [301.035309, 755.0], [302.039215, 147.0], [315.161194, 169.0], [327.12381, 725.0], [327.142914, 44.0], [328.127594, 121.0], [396.230713, 41.0], [429.950897, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 114.0648 Da; putative annotation: N/A; putative formula: C2H6N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.40.LWS2_neg:scan:2444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350142", "EXTRACTSCAN": "28603", "SCANS": "28603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1953000000-8c784c94ee627197bd25"}, "peaks": [[71.013901, 30.0], [83.014702, 21.0], [85.029602, 164.0], [87.008499, 31.0], [89.025002, 107.0], [95.013802, 31.0], [96.959099, 32.0], [99.006599, 36.0], [101.024902, 278.0], [113.024498, 503.0], [115.029198, 25.0], [119.035103, 60.0], [121.030197, 40.0], [125.024597, 32.0], [129.019608, 64.0], [142.026306, 28.0], [143.035294, 101.0], [145.050995, 26.0], [159.029999, 73.0], [160.0345, 20.0], [161.045303, 999.0], [162.047302, 32.0], [167.035202, 57.0], [173.045807, 24.0], [179.056595, 58.0], [191.059097, 24.0], [233.0672, 413.0], [234.068893, 47.0], [235.079605, 35.0], [241.089798, 22.0], [242.089493, 20.0], [243.0923, 21.0], [250.070801, 69.0], [251.076599, 471.0], [275.077209, 216.0], [276.082397, 40.0], [287.073486, 25.0], [292.082397, 20.0], [293.085297, 20.0], [305.088013, 210.0], [306.09201, 39.0], [319.140411, 70.0], [322.09021, 66.0], [323.099396, 174.0], [324.100006, 51.0], [340.101593, 179.0], [365.134796, 23.0], [365.172607, 85.0], [368.091797, 26.0], [455.179596, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 80.0689 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14246:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350143", "EXTRACTSCAN": "28604", "SCANS": "28604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ta-2392300000-ba3829efc99b3157e40e"}, "peaks": [[61.9884, 123.0], [96.958801, 391.0], [96.977501, 205.0], [113.033401, 77.0], [116.9272, 109.0], [117.185898, 32.0], [117.927696, 112.0], [148.988205, 141.0], [160.8983, 173.0], [173.347504, 34.0], [174.054794, 32.0], [194.926407, 123.0], [208.018494, 109.0], [214.1586, 98.0], [221.035904, 130.0], [222.847305, 34.0], [238.058197, 105.0], [240.037506, 66.0], [240.080093, 91.0], [254.024994, 41.0], [265.148712, 999.0], [265.172913, 91.0], [265.423309, 46.0], [266.064087, 43.0], [266.151489, 59.0], [266.9711, 61.0], [267.574188, 59.0], [274.025604, 50.0], [278.884399, 64.0], [280.49469, 41.0], [297.151611, 80.0], [314.87149, 86.0], [330.078003, 48.0], [338.837311, 116.0], [357.205292, 93.0], [359.700897, 66.0], [367.125092, 52.0], [378.10379, 114.0], [402.189087, 48.0], [406.179291, 50.0], [409.108612, 80.0], [412.820709, 451.0], [412.942596, 43.0], [413.528412, 64.0], [413.713806, 32.0], [413.819, 61.0], [416.236511, 46.0], [445.230408, 34.0], [446.249207, 52.0], [446.313385, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 70.011 Da; putative annotation: N/A; putative formula: C2H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350144", "EXTRACTSCAN": "28605", "SCANS": "28605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9402000000-5908dd5855966874342c"}, "peaks": [[50.711399, 30.0], [51.525799, 34.0], [59.0112, 86.0], [59.013901, 999.0], [68.357697, 42.0], [68.995796, 71.0], [69.034599, 48.0], [71.013901, 391.0], [73.029602, 397.0], [78.959099, 61.0], [83.013901, 91.0], [85.029701, 260.0], [85.066101, 63.0], [89.0243, 181.0], [98.530296, 41.0], [100.149399, 41.0], [101.024498, 267.0], [113.024597, 116.0], [115.040001, 53.0], [117.684799, 55.0], [119.034897, 58.0], [125.024002, 74.0], [139.039902, 111.0], [139.393707, 42.0], [143.492493, 46.0], [147.066299, 100.0], [165.076797, 171.0], [189.077103, 194.0], [250.900497, 52.0], [255.022293, 45.0], [288.331604, 57.0], [309.118713, 296.0], [327.129395, 362.0], [449.503998, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 182.0218 Da; putative annotation: N/A; putative formula: C3H3N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350145", "EXTRACTSCAN": "28606", "SCANS": "28606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-8942000000-0a2d2cdba733166936f3"}, "peaks": [[59.013, 155.0], [68.997803, 77.0], [69.034203, 139.0], [71.013298, 122.0], [72.9925, 179.0], [75.008202, 90.0], [81.034203, 93.0], [85.028999, 153.0], [87.008499, 999.0], [93.034203, 126.0], [95.013702, 95.0], [95.049797, 60.0], [97.029404, 123.0], [99.008797, 418.0], [101.0243, 206.0], [103.003601, 66.0], [109.029602, 198.0], [111.008904, 106.0], [113.024498, 89.0], [115.003403, 149.0], [121.029503, 75.0], [123.008499, 111.0], [123.044998, 101.0], [125.0243, 234.0], [129.019394, 110.0], [137.024704, 95.0], [139.003296, 66.0], [139.039307, 65.0], [141.018906, 62.0], [149.023895, 94.0], [151.039703, 163.0], [153.018906, 141.0], [159.029907, 68.0], [163.0392, 68.0], [165.019104, 69.0], [167.034897, 97.0], [175.024506, 201.0], [179.035004, 65.0], [193.014099, 163.0], [195.029694, 69.0], [197.045105, 164.0], [209.045502, 181.0], [221.009201, 91.0], [221.045807, 79.0], [239.019104, 62.0], [239.056396, 251.0], [281.065094, 72.0], [299.04071, 507.0], [299.075897, 142.0], [359.062012, 806.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 115.0277 Da; putative annotation: N/A; putative formula: C4H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350146", "EXTRACTSCAN": "28607", "SCANS": "28607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000e-2900000000-97782e6c52247388f631"}, "peaks": [[61.989799, 194.0], [62.012299, 83.0], [74.023399, 30.0], [88.038902, 413.0], [96.966698, 104.0], [116.048203, 341.0], [128.047104, 279.0], [128.061203, 199.0], [131.031799, 81.0], [132.030106, 162.0], [144.042694, 760.0], [146.059097, 999.0], [147.059601, 43.0], [157.050003, 88.0], [172.039597, 185.0], [189.070602, 145.0], [305.205292, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 146.058 Da; putative annotation: FUCOSE; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T3-1-E096_IR002_063:scan:2411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350147", "EXTRACTSCAN": "28608", "SCANS": "28608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9410000000-f383dc5615bb545c7250"}, "peaks": [[52.0121, 96.0], [53.4641, 85.0], [59.012199, 999.0], [63.370499, 107.0], [71.012299, 530.0], [72.263199, 107.0], [73.027901, 180.0], [76.385201, 98.0], [85.028, 165.0], [87.007103, 141.0], [89.022797, 276.0], [101.022903, 604.0], [117.472198, 127.0], [136.383102, 109.0], [136.417801, 104.0], [152.741699, 108.0], [163.060104, 199.0], [167.517593, 106.0], [202.1521, 118.0], [235.859299, 119.0], [280.359589, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 139.0634 Da; putative annotation: N/A; putative formula: C7H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolLyoph:scan:4097", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350148", "EXTRACTSCAN": "28609", "SCANS": "28609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0290000000-bf6ab4ac79be6c4802c5"}, "peaks": [[59.0135, 11.0], [65.459702, 10.0], [95.050201, 19.0], [95.406998, 14.0], [122.061302, 123.0], [123.044899, 19.0], [125.024399, 24.0], [134.061707, 19.0], [136.040604, 16.0], [138.055695, 93.0], [140.071793, 62.0], [147.056503, 39.0], [150.056107, 34.0], [151.063995, 12.0], [152.071594, 152.0], [167.035294, 34.0], [175.039902, 24.0], [177.066803, 37.0], [192.733002, 14.0], [200.108093, 17.0], [203.0354, 61.0], [211.425003, 14.0], [218.1185, 51.0], [219.090393, 21.0], [221.046295, 15.0], [223.059006, 42.0], [228.089996, 16.0], [230.1185, 28.0], [243.1138, 361.0], [247.024704, 173.0], [248.130493, 30.0], [255.114105, 32.0], [258.101501, 14.0], [261.125793, 49.0], [273.0784, 25.0], [273.124603, 999.0], [291.016602, 27.0], [291.05481, 24.0], [291.085999, 82.0], [291.134705, 62.0], [291.179688, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2H-Indol-2-one, 1,3-dihydro-3-(1H-imidazol-5-ylmethylene)-5-methoxy-, (3Z)- (delta mass: 58.9775 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_A5M_Neg_MS2_rep3:scan:1243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350149", "EXTRACTSCAN": "28610", "SCANS": "28610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0490000000-773d3a382d6ef025826e"}, "peaks": [[147.117706, 67.0], [148.019608, 88.0], [149.098007, 79.0], [151.004593, 94.0], [151.076904, 82.0], [151.111603, 76.0], [158.072906, 79.0], [161.096405, 88.0], [162.067703, 130.0], [163.037003, 97.0], [164.041504, 70.0], [165.021393, 100.0], [165.091904, 79.0], [170.039703, 121.0], [172.016006, 76.0], [179.107803, 191.0], [181.053696, 88.0], [183.049103, 106.0], [188.013, 64.0], [193.122498, 206.0], [200.050003, 64.0], [204.071304, 70.0], [207.103104, 166.0], [211.039307, 115.0], [211.077393, 103.0], [211.100098, 64.0], [211.1306, 73.0], [212.046097, 173.0], [214.026794, 64.0], [216.040604, 85.0], [217.043198, 79.0], [220.111099, 100.0], [222.072693, 76.0], [227.035202, 236.0], [228.037399, 133.0], [230.031296, 70.0], [235.134399, 136.0], [255.025497, 85.0], [255.158203, 73.0], [256.037506, 490.0], [257.162689, 70.0], [270.170288, 88.0], [279.161713, 76.0], [281.039093, 70.0], [283.023804, 999.0], [284.030792, 269.0], [285.035614, 109.0], [297.078491, 82.0], [298.104187, 70.0], [299.094513, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 540.3411 Da; putative annotation: N/A; putative formula: C28H48N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_20RF13453_NEG:scan:1596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350150", "EXTRACTSCAN": "28611", "SCANS": "28611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9600000700-1ec1342fd7259e290a02"}, "peaks": [[58.0047, 28.0], [59.012501, 371.0], [71.012497, 260.0], [72.991898, 28.0], [73.028099, 42.0], [83.012398, 14.0], [85.028198, 53.0], [87.0075, 31.0], [89.023102, 356.0], [95.012703, 13.0], [101.023102, 351.0], [103.038902, 78.0], [113.023201, 126.0], [115.038597, 15.0], [119.033798, 125.0], [131.033798, 42.0], [143.033798, 73.0], [145.0495, 12.0], [161.044907, 21.0], [163.060196, 64.0], [179.055405, 16.0], [205.071198, 87.0], [575.359314, 28.0], [721.41748, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 39.8472 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.919000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_A15M_Neg_MS2_rep1:scan:169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350151", "EXTRACTSCAN": "28612", "SCANS": "28612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9624000000-8231e2f615f1b021c07b"}, "peaks": [[59.013302, 98.0], [68.419998, 276.0], [71.013603, 107.0], [72.992798, 102.0], [73.029297, 35.0], [75.0084, 37.0], [78.918701, 98.0], [80.916702, 43.0], [80.964996, 46.0], [83.013702, 92.0], [85.029404, 208.0], [87.008698, 999.0], [88.012299, 89.0], [89.024399, 108.0], [96.960197, 127.0], [97.029602, 44.0], [99.008797, 116.0], [101.024498, 108.0], [103.003799, 37.0], [110.975899, 461.0], [112.971703, 47.0], [112.988197, 84.0], [113.024597, 162.0], [125.024498, 39.0], [128.035599, 37.0], [129.019608, 193.0], [131.035004, 42.0], [142.998596, 79.0], [143.034897, 95.0], [146.045807, 35.0], [167.083099, 75.0], [174.016998, 106.0], [188.856903, 35.0], [189.040604, 174.0], [190.852798, 48.0], [193.061707, 45.0], [219.029999, 78.0], [219.051193, 34.0], [219.114502, 89.0], [238.879196, 83.0], [249.0616, 190.0], [263.020813, 48.0], [263.056091, 35.0], [263.104309, 143.0], [307.022095, 46.0], [307.048187, 51.0], [307.068115, 712.0], [307.083801, 75.0], [307.103302, 171.0], [307.130188, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 305.069 Da; putative annotation: N/A; putative formula: C11H19N3OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_I:scan:986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350152", "EXTRACTSCAN": "28613", "SCANS": "28613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdk-5910200000-11c3d3adfcf6181b2b98"}, "peaks": [[57.034, 37.0], [58.005501, 48.0], [59.013302, 127.0], [64.969803, 24.0], [71.013397, 330.0], [72.021202, 24.0], [72.992699, 762.0], [75.0084, 153.0], [83.013702, 29.0], [85.029198, 202.0], [87.008499, 86.0], [89.0242, 89.0], [95.013802, 48.0], [99.008797, 57.0], [111.008598, 35.0], [112.016701, 126.0], [112.985802, 42.0], [113.024498, 287.0], [115.004097, 35.0], [117.019402, 24.0], [121.029404, 28.0], [127.003403, 34.0], [129.019608, 32.0], [132.081802, 17.0], [133.014297, 275.0], [134.097397, 28.0], [136.985703, 54.0], [139.001495, 60.0], [141.001694, 106.0], [153.017105, 87.0], [154.996201, 999.0], [157.0121, 72.0], [166.996094, 64.0], [175.024597, 21.0], [197.006699, 293.0], [198.059402, 831.0], [199.0625, 26.0], [201.022797, 32.0], [206.973099, 23.0], [215.017105, 29.0], [215.056, 31.0], [233.066696, 339.0], [264.031006, 68.0], [290.124298, 80.0], [300.091187, 25.0], [321.043701, 39.0], [322.074188, 86.0], [378.082001, 24.0], [454.113892, 31.0], [498.105011, 784.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 632.3355 Da; putative annotation: N/A; putative formula: C23H44N12O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350153", "EXTRACTSCAN": "28614", "SCANS": "28614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9700001610-c35df94c3be709ec4a66"}, "peaks": [[59.012901, 441.0], [61.645802, 30.0], [67.294098, 33.0], [71.012901, 293.0], [71.8787, 38.0], [73.028503, 87.0], [85.028503, 121.0], [89.020798, 36.0], [89.023598, 340.0], [95.012703, 41.0], [101.023598, 393.0], [102.078598, 28.0], [103.0392, 38.0], [111.007797, 40.0], [113.023598, 263.0], [119.034103, 182.0], [128.458694, 27.0], [129.651993, 28.0], [131.343903, 31.0], [143.034302, 58.0], [157.622498, 30.0], [159.029205, 36.0], [161.0448, 65.0], [183.484299, 36.0], [201.050705, 29.0], [203.641998, 30.0], [209.138107, 33.0], [286.591888, 37.0], [303.513611, 106.0], [371.639008, 29.0], [467.300903, 133.0], [546.792114, 33.0], [629.353699, 317.0], [738.458984, 33.0], [775.413208, 999.0], [811.388672, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Purifolin (delta mass: 42.0113 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_3:scan:1814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350154", "EXTRACTSCAN": "28615", "SCANS": "28615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-1009000000-d387eca7f62fc494e302"}, "peaks": [[51.1553, 51.0], [59.012402, 107.0], [59.68, 50.0], [63.432201, 52.0], [65.070198, 53.0], [68.4263, 60.0], [107.240997, 56.0], [112.528801, 60.0], [122.085899, 64.0], [164.343399, 60.0], [287.016815, 62.0], [297.760498, 65.0], [315.014496, 999.0], [316.021606, 279.0], [324.535706, 67.0], [330.039093, 276.0], [331.04541, 110.0], [357.025696, 198.0], [372.048706, 970.0], [373.058105, 297.0], [443.686096, 73.0], [519.11377, 134.0], [561.120422, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 236.0685 Da; putative annotation: N/A; putative formula: C12H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:10384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350155", "EXTRACTSCAN": "28616", "SCANS": "28616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-8980300000-9594eeffbb84da9d9e8e"}, "peaks": [[50.008099, 98.0], [51.425098, 102.0], [57.4879, 117.0], [59.0131, 223.0], [59.302101, 95.0], [76.160698, 122.0], [76.541603, 158.0], [83.049896, 469.0], [85.029099, 497.0], [89.024101, 208.0], [91.913498, 262.0], [94.463799, 108.0], [109.029198, 289.0], [121.029404, 967.0], [124.0354, 110.0], [130.710907, 114.0], [138.485504, 125.0], [142.108002, 116.0], [158.968002, 115.0], [169.014099, 244.0], [172.076294, 119.0], [190.292496, 134.0], [199.076706, 160.0], [203.553604, 116.0], [205.087204, 999.0], [206.0905, 134.0], [207.066406, 249.0], [215.053802, 115.0], [237.092194, 480.0], [279.691803, 134.0], [295.133514, 148.0], [341.146515, 141.0], [365.84079, 130.0], [417.1716, 355.0], [445.16571, 208.0], [447.143707, 307.0], [488.412598, 135.0], [591.927429, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chromone-3-carboxylic acid (delta mass: 165.0429 Da; putative annotation: N/A; putative formula: C8H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:2594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350156", "EXTRACTSCAN": "28617", "SCANS": "28617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1901000000-2fffadb48f21e6a87137"}, "peaks": [[51.663898, 12.0], [54.504902, 13.0], [59.012798, 25.0], [60.646599, 12.0], [72.992302, 21.0], [73.028099, 21.0], [79.746803, 16.0], [79.956398, 68.0], [80.964203, 52.0], [92.049599, 44.0], [96.959099, 24.0], [103.8731, 15.0], [117.0336, 999.0], [120.044701, 59.0], [132.747604, 14.0], [148.039597, 218.0], [159.044495, 23.0], [161.023697, 694.0], [164.034195, 92.0], [192.029999, 98.0], [221.544495, 57.0], [234.159302, 17.0], [266.083008, 120.0], [271.906494, 17.0], [303.157196, 15.0], [310.07309, 66.0], [310.108795, 14.0], [310.177795, 24.0], [336.154999, 19.0], [354.065796, 86.0], [354.106995, 22.0], [354.162506, 52.0], [354.200897, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 33.9999 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:3585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350157", "EXTRACTSCAN": "28618", "SCANS": "28618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9801010000-7cc21a536622992b8d05"}, "peaks": [[51.012501, 97.0], [52.829102, 74.0], [59.012402, 199.0], [68.996803, 102.0], [70.012802, 308.0], [71.012604, 573.0], [85.028198, 413.0], [87.072098, 88.0], [89.022903, 149.0], [95.012604, 206.0], [96.778999, 182.0], [104.663597, 84.0], [113.022903, 999.0], [123.0438, 176.0], [143.033493, 136.0], [148.844406, 89.0], [151.0383, 183.0], [161.044098, 447.0], [179.054596, 192.0], [235.065002, 85.0], [330.655487, 108.0], [335.68219, 91.0], [345.063904, 85.0], [565.177917, 459.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 13.0027 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HA31_C_Geodermatophilaceae_bacterium_URHA0031______Run166:scan:1173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350158", "EXTRACTSCAN": "28619", "SCANS": "28619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-1900000000-d46445d4b5c428587624"}, "peaks": [[53.745499, 18.0], [58.690899, 21.0], [60.806198, 20.0], [62.874599, 19.0], [66.246101, 21.0], [89.484001, 28.0], [93.033203, 172.0], [107.048798, 124.0], [120.043999, 281.0], [121.047501, 48.0], [123.0439, 33.0], [133.028, 91.0], [134.036301, 44.0], [135.034195, 48.0], [135.044006, 999.0], [136.047195, 118.0], [136.990707, 26.0], [148.038895, 24.0], [162.055405, 251.0], [163.039902, 27.0], [163.058701, 38.0], [174.054703, 292.0], [175.058105, 45.0], [192.065903, 104.0], [204.064896, 28.0], [218.210999, 27.0], [222.076996, 170.0], [223.080902, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 103.1251 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_MOCK_0HRS_A_LIPID_017_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350159", "EXTRACTSCAN": "28620", "SCANS": "28620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0459-0930000000-fbb395a94d4dc5555d06"}, "peaks": [[57.198299, 68.0], [90.214401, 25.0], [123.020699, 57.0], [124.149399, 26.0], [125.036598, 116.0], [126.307999, 190.0], [128.071701, 44.0], [129.119003, 59.0], [141.116898, 35.0], [146.104706, 275.0], [151.943405, 26.0], [154.190201, 60.0], [157.201096, 51.0], [166.162094, 200.0], [168.122498, 305.0], [170.158905, 509.0], [173.995102, 29.0], [182.432297, 225.0], [183.129395, 38.0], [184.159897, 588.0], [185.177505, 371.0], [187.222305, 98.0], [197.240295, 72.0], [198.306198, 72.0], [199.172302, 63.0], [200.430893, 47.0], [201.165207, 230.0], [204.1064, 81.0], [210.213898, 999.0], [211.445297, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 470.1941 Da; putative annotation: N/A; putative formula: C26H30O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350160", "EXTRACTSCAN": "28621", "SCANS": "28621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9510001000-4a046a8b66c6ecf0ed36"}, "peaks": [[55.017399, 60.0], [57.0331, 91.0], [59.012299, 730.0], [71.012299, 999.0], [71.048698, 64.0], [72.9916, 24.0], [73.027901, 247.0], [75.007301, 40.0], [83.012299, 126.0], [83.048698, 29.0], [85.028, 423.0], [87.007301, 57.0], [89.022903, 361.0], [95.012299, 134.0], [95.048798, 17.0], [97.027901, 62.0], [99.007301, 128.0], [99.0438, 19.0], [101.022903, 782.0], [107.048798, 56.0], [109.064499, 24.0], [111.043701, 26.0], [113.022903, 468.0], [119.033401, 120.0], [121.064598, 20.0], [123.0439, 26.0], [123.0802, 19.0], [125.022903, 20.0], [129.017899, 24.0], [129.054199, 47.0], [135.080307, 28.0], [137.095993, 26.0], [141.091095, 24.0], [147.080505, 22.0], [149.0961, 18.0], [159.028503, 51.0], [161.044403, 98.0], [161.095703, 45.0], [165.090897, 166.0], [183.102203, 22.0], [199.112, 155.0], [209.0811, 182.0], [227.143494, 282.0], [245.153702, 73.0], [285.187012, 24.0], [341.174896, 45.0], [347.186188, 97.0], [443.207306, 234.0], [605.258179, 87.0], [649.25061, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 319.1422 Da; putative annotation: N/A; putative formula: C17H21NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Top-T2-2-E038_IR002__272:scan:2205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350161", "EXTRACTSCAN": "28622", "SCANS": "28622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9300000000-f1612a730dee5f2435d0"}, "peaks": [[50.685299, 53.0], [59.0121, 392.0], [61.986599, 999.0], [71.012199, 310.0], [73.027702, 68.0], [89.022697, 141.0], [101.022903, 284.0], [113.023598, 82.0], [113.736504, 72.0], [115.9189, 125.0], [131.035507, 65.0], [139.671997, 61.0], [158.268402, 65.0], [160.914398, 71.0], [351.825714, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C8:scan:175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350162", "EXTRACTSCAN": "28623", "SCANS": "28623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8940000000-04796df18d88bb6fc7e4"}, "peaks": [[53.676601, 50.0], [53.910702, 45.0], [57.033798, 239.0], [59.013302, 350.0], [69.033798, 69.0], [71.013397, 110.0], [71.049599, 58.0], [72.992798, 87.0], [73.029099, 169.0], [75.008003, 73.0], [83.050003, 126.0], [85.029198, 232.0], [87.044899, 331.0], [97.029404, 107.0], [97.065697, 123.0], [99.009201, 89.0], [99.045403, 134.0], [101.018501, 73.0], [101.024399, 623.0], [101.060097, 70.0], [109.065903, 64.0], [111.045097, 111.0], [111.081596, 68.0], [113.024803, 140.0], [113.061203, 76.0], [115.0401, 164.0], [116.725502, 54.0], [123.081497, 209.0], [125.060799, 167.0], [131.0354, 68.0], [139.076996, 131.0], [155.071396, 92.0], [159.102997, 106.0], [171.102707, 86.0], [173.082199, 59.0], [175.098297, 183.0], [211.0979, 87.0], [229.145203, 161.0], [273.102814, 108.0], [273.134613, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carmoxirole (delta mass: 17.9477 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_105:scan:2196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350163", "EXTRACTSCAN": "28624", "SCANS": "28624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0019000000-53528cae4816b4b59f0d"}, "peaks": [[199.308502, 11.0], [215.096207, 12.0], [241.158295, 14.0], [243.226807, 14.0], [245.1483, 17.0], [253.209793, 14.0], [257.258606, 16.0], [259.191589, 75.0], [261.314606, 22.0], [271.059204, 21.0], [275.153198, 12.0], [277.329498, 13.0], [279.024292, 22.0], [285.170288, 57.0], [287.096497, 25.0], [289.242188, 22.0], [291.129303, 13.0], [301.340912, 17.0], [303.217987, 207.0], [305.143097, 12.0], [311.05481, 15.0], [315.10141, 47.0], [317.254608, 11.0], [319.124512, 48.0], [322.877991, 19.0], [327.171692, 11.0], [329.123688, 128.0], [333.143707, 13.0], [345.281708, 36.0], [346.520386, 25.0], [347.131592, 999.0], [355.166412, 59.0], [359.082092, 59.0], [363.261505, 11.0], [368.754791, 15.0], [373.19101, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 336.1438 Da; putative annotation: N/A; putative formula: C16H32O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep1:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350164", "EXTRACTSCAN": "28625", "SCANS": "28625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h00-9611030000-cbd6bc22683145ed2ace"}, "peaks": [[52.245998, 130.0], [55.9132, 132.0], [59.013, 317.0], [59.968399, 124.0], [61.9422, 125.0], [65.311302, 106.0], [69.333, 115.0], [69.353798, 125.0], [71.0131, 272.0], [72.9925, 222.0], [75.008003, 240.0], [78.958397, 205.0], [80.964401, 116.0], [83.013298, 202.0], [85.0289, 438.0], [85.4552, 106.0], [87.008102, 190.0], [89.023804, 250.0], [96.959602, 218.0], [97.919899, 132.0], [101.023598, 293.0], [102.094902, 131.0], [103.002998, 417.0], [111.008301, 148.0], [113.023499, 831.0], [125.060997, 111.0], [127.252998, 117.0], [128.972397, 101.0], [142.026703, 112.0], [152.914703, 114.0], [193.034897, 135.0], [219.054306, 351.0], [235.217102, 106.0], [283.642914, 113.0], [303.367706, 578.0], [510.972992, 137.0], [529.138489, 391.0], [529.177917, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 48.0515 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:9998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350165", "EXTRACTSCAN": "28626", "SCANS": "28626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lfr-8910200000-c5c99e9289b1ca691692"}, "peaks": [[54.145699, 130.0], [54.533401, 149.0], [56.706001, 140.0], [59.013199, 999.0], [60.074402, 147.0], [62.4617, 131.0], [63.936199, 147.0], [66.940002, 144.0], [67.088898, 139.0], [67.140701, 133.0], [71.013397, 248.0], [72.992897, 153.0], [73.3022, 175.0], [74.275398, 180.0], [76.693497, 177.0], [77.260399, 149.0], [77.613297, 150.0], [89.024101, 377.0], [90.718002, 173.0], [101.024399, 388.0], [103.829399, 167.0], [112.985497, 262.0], [125.0242, 235.0], [129.994202, 167.0], [141.871994, 158.0], [149.023804, 191.0], [150.032303, 402.0], [164.571106, 163.0], [165.055801, 513.0], [169.014297, 967.0], [179.463806, 181.0], [195.066605, 502.0], [195.898697, 186.0], [241.255997, 178.0], [243.941803, 160.0], [267.312286, 188.0], [267.514404, 185.0], [353.649506, 176.0], [364.912811, 238.0], [437.596893, 205.0], [475.196899, 751.0], [476.201691, 244.0], [503.166595, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 3-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]-5-methoxy-1H-indole-2-carboxylate (delta mass: 142.0802 Da; putative annotation: N/A; putative formula: C8H14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096898_n:scan:226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350166", "EXTRACTSCAN": "28627", "SCANS": "28627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3590000000-be360bccf5e003a8a492"}, "peaks": [[53.110802, 18.0], [58.4431, 19.0], [78.957397, 94.0], [83.012199, 30.0], [85.431198, 20.0], [91.640404, 21.0], [96.958702, 190.0], [96.968399, 102.0], [111.943199, 21.0], [127.049896, 299.0], [128.033997, 22.0], [142.0495, 207.0], [145.060699, 62.0], [159.076706, 58.0], [181.060699, 60.0], [216.098999, 24.0], [226.121506, 23.0], [267.846405, 25.0], [270.110107, 49.0], [288.120087, 999.0], [432.873199, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Clavulanic acid (delta mass: 302.1741 Da; putative annotation: N/A; putative formula: C16H22N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:23_2_scab_M_SAMPLE_KO_MYM_14_B11_Neg:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350167", "EXTRACTSCAN": "28628", "SCANS": "28628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1900000000-26dd06393ce73d5861e9"}, "peaks": [[71.048698, 23.0], [74.023201, 23.0], [81.033096, 44.0], [82.028297, 174.0], [82.952599, 157.0], [84.949699, 46.0], [85.028, 23.0], [86.0233, 16.0], [92.049004, 26.0], [94.028503, 37.0], [98.023102, 16.0], [101.022903, 717.0], [107.036301, 23.0], [108.043999, 391.0], [109.015198, 16.0], [109.064301, 18.0], [110.0233, 20.0], [110.0597, 22.0], [110.983803, 22.0], [111.080101, 999.0], [112.038902, 97.0], [114.054802, 22.0], [116.070396, 39.0], [124.039299, 44.0], [126.018303, 23.0], [126.054703, 20.0], [126.903801, 14.0], [127.074699, 13.0], [128.033997, 17.0], [130.085999, 64.0], [136.039093, 465.0], [137.042496, 18.0], [143.117203, 18.0], [151.111496, 60.0], [155.044693, 14.0], [166.086197, 15.0], [169.097, 20.0], [169.133606, 13.0], [173.080902, 29.0], [182.080704, 22.0], [185.164795, 15.0], [198.039902, 69.0], [210.076401, 13.0], [239.165207, 38.0], [257.114105, 76.0], [269.113495, 47.0], [301.085297, 15.0], [301.138794, 20.0], [301.169495, 141.0], [500.268707, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 814.3253 Da; putative annotation: N/A; putative formula: C51H46N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_18:scan:1717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350168", "EXTRACTSCAN": "28629", "SCANS": "28629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9500000000-a81fef35f22a35b0dc2d"}, "peaks": [[59.012501, 105.0], [69.033096, 12.0], [71.012398, 169.0], [72.9916, 14.0], [73.028297, 19.0], [81.033203, 20.0], [83.012398, 59.0], [85.028099, 37.0], [87.007301, 70.0], [89.023003, 147.0], [95.012703, 26.0], [97.028297, 32.0], [99.007401, 26.0], [99.0438, 999.0], [101.023003, 198.0], [113.023201, 191.0], [113.059502, 65.0], [119.033699, 64.0], [125.0233, 152.0], [130.769104, 11.0], [131.033493, 25.0], [139.039307, 12.0], [141.054993, 44.0], [143.0336, 116.0], [155.033096, 14.0], [161.044601, 94.0], [165.054596, 12.0], [167.033096, 13.0], [179.055405, 88.0], [203.056198, 40.0], [221.065399, 34.0], [225.074905, 10.0], [231.052002, 18.0], [245.066193, 25.0], [287.077393, 14.0], [303.109406, 23.0], [305.086609, 29.0], [323.098694, 26.0], [467.139801, 29.0], [567.19519, 12.0], [611.185608, 21.0], [673.959717, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 118.0421 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_3:scan:596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350169", "EXTRACTSCAN": "28630", "SCANS": "28630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0790000000-ce7eeba72198a0cf2079"}, "peaks": [[65.0382, 19.0], [91.017502, 17.0], [109.028198, 681.0], [121.028297, 12.0], [123.007599, 72.0], [123.043999, 23.0], [133.028305, 54.0], [135.007507, 60.0], [135.043793, 13.0], [136.015701, 19.0], [137.023499, 37.0], [149.023193, 26.0], [153.018402, 52.0], [163.002808, 149.0], [165.018204, 17.0], [199.075607, 23.0], [225.054901, 30.0], [227.071304, 77.0], [243.066299, 999.0], [271.061615, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 562.4111 Da; putative annotation: N/A; putative formula: C29H59N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.436000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC08_MSMS_400_1000_HIL_POS:scan:820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350170", "EXTRACTSCAN": "28631", "SCANS": "28631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m0i-9200220000-a690204716726ed8e671"}, "peaks": [[55.179001, 66.0], [55.383099, 61.0], [57.0341, 123.0], [59.013699, 845.0], [71.013901, 685.0], [72.992897, 116.0], [75.008698, 355.0], [85.029602, 999.0], [87.008698, 359.0], [89.024498, 299.0], [95.013802, 86.0], [99.008797, 507.0], [104.469398, 61.0], [113.0243, 886.0], [115.003899, 72.0], [116.899696, 65.0], [117.019402, 151.0], [149.103806, 74.0], [175.025406, 71.0], [201.163696, 72.0], [361.347687, 150.0], [370.842712, 84.0], [403.357697, 957.0], [404.361694, 140.0], [439.976105, 82.0], [533.497803, 89.0], [561.25708, 88.0], [579.388916, 990.0], [580.394226, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 172.0144 Da; putative annotation: N/A; putative formula: C4H5N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350171", "EXTRACTSCAN": "28632", "SCANS": "28632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05q9-4902000000-b6ae3d20b0b7492b6c87"}, "peaks": [[61.009102, 16.0], [71.012604, 276.0], [71.016602, 12.0], [72.991898, 46.0], [78.957802, 601.0], [89.023102, 33.0], [96.008102, 11.0], [96.968399, 58.0], [111.018303, 11.0], [115.002296, 507.0], [133.013, 999.0], [152.994705, 64.0], [159.009293, 15.0], [159.045898, 84.0], [166.050003, 14.0], [167.053894, 15.0], [171.005402, 140.0], [189.057007, 93.0], [213.016205, 58.0], [305.066589, 608.0], [305.103699, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 341.1549 Da; putative annotation: N/A; putative formula: C20H24NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350172", "EXTRACTSCAN": "28633", "SCANS": "28633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9810000000-f9532a4ac40b58e7d25c"}, "peaks": [[59.013901, 999.0], [60.0173, 92.0], [60.987, 97.0], [68.995796, 287.0], [71.013901, 492.0], [73.029404, 348.0], [85.0298, 127.0], [87.009102, 125.0], [89.024498, 460.0], [98.037498, 115.0], [99.971397, 96.0], [101.024399, 363.0], [103.040398, 159.0], [112.985802, 250.0], [113.988701, 104.0], [125.024002, 96.0], [152.417801, 100.0], [154.974304, 127.0], [162.387405, 96.0], [163.061295, 134.0], [167.1073, 854.0], [168.110901, 539.0], [179.055893, 99.0], [185.571198, 96.0], [196.029099, 125.0], [208.326797, 102.0], [233.380997, 100.0], [255.696106, 111.0], [288.466187, 112.0], [325.114899, 142.0], [351.476105, 123.0], [434.254089, 111.0], [492.072815, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 88.0041 Da; putative annotation: N/A; putative formula: N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-rf:scan:4493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350173", "EXTRACTSCAN": "28634", "SCANS": "28634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05nr-4591000000-dadb2368588764f20417"}, "peaks": [[41.996399, 181.0], [57.031898, 181.0], [59.0145, 181.0], [61.798599, 155.0], [61.982101, 181.0], [69.029602, 155.0], [78.954002, 155.0], [81.0672, 155.0], [87.037003, 155.0], [93.023598, 181.0], [95.050201, 155.0], [98.999496, 362.0], [106.036598, 155.0], [111.009697, 155.0], [112.0308, 181.0], [117.013199, 155.0], [119.019402, 181.0], [130.078995, 181.0], [132.049896, 181.0], [132.648102, 155.0], [133.059601, 181.0], [145.067398, 155.0], [153.081894, 155.0], [155.550507, 155.0], [156.029404, 181.0], [162.116104, 155.0], [168.104095, 155.0], [169.054794, 155.0], [183.132599, 181.0], [210.056107, 181.0], [221.065598, 181.0], [223.145401, 181.0], [237.082397, 155.0], [239.092606, 999.0], [240.069397, 155.0], [241.106995, 155.0], [242.974304, 155.0], [246.077393, 155.0], [247.406296, 155.0], [265.082001, 543.0], [267.092499, 155.0], [268.071899, 155.0], [269.110687, 155.0], [283.09549, 904.0], [284.255402, 155.0], [291.070099, 155.0], [292.051605, 155.0], [309.081207, 362.0], [327.083801, 362.0], [327.292206, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 964.5842 Da; putative annotation: N/A; putative formula: C46H84N4O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1143.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:10091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350174", "EXTRACTSCAN": "28635", "SCANS": "28635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0573-6791071000-06f6348470dd198215c3"}, "peaks": [[59.014099, 216.0], [70.018303, 160.0], [71.014503, 422.0], [89.024597, 289.0], [101.023804, 388.0], [113.025101, 376.0], [143.036499, 242.0], [179.055603, 170.0], [235.086594, 242.0], [277.219696, 999.0], [297.394287, 207.0], [397.137909, 299.0], [504.695496, 184.0], [541.17688, 382.0], [559.191284, 658.0], [684.445679, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 468.2372 Da; putative annotation: N/A; putative formula: C25H32N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-B-CC:scan:7402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350175", "EXTRACTSCAN": "28636", "SCANS": "28636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ms-9400000000-ff9fa70fe0fb0860bbe5"}, "peaks": [[53.282799, 98.0], [53.726101, 72.0], [59.012299, 470.0], [61.683998, 71.0], [62.988499, 69.0], [65.772301, 85.0], [71.012199, 578.0], [72.991501, 128.0], [75.007301, 577.0], [85.028, 583.0], [87.007401, 120.0], [89.022903, 91.0], [92.109596, 140.0], [94.5588, 82.0], [95.012299, 141.0], [99.007401, 195.0], [101.023003, 135.0], [104.274902, 88.0], [113.023003, 999.0], [132.554001, 88.0], [153.321899, 94.0], [162.448105, 86.0], [166.870605, 99.0], [175.024307, 91.0], [261.407898, 121.0], [279.249695, 93.0], [335.188293, 98.0], [492.301605, 108.0], [599.27478, 358.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 154.1002 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:Interlab-LC-MS_Lab2_A5M_Neg_MS2_Rep2:scan:3822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350176", "EXTRACTSCAN": "28637", "SCANS": "28637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bua-9623000000-6d2465de868dd1bd9497"}, "peaks": [[51.648602, 64.0], [52.586498, 63.0], [57.033298, 459.0], [59.0126, 839.0], [68.994698, 92.0], [71.012398, 158.0], [73.028801, 262.0], [78.642899, 65.0], [83.0494, 143.0], [85.029099, 137.0], [87.008003, 999.0], [87.044197, 136.0], [97.029297, 90.0], [97.065598, 375.0], [99.044899, 338.0], [101.024696, 127.0], [109.066399, 129.0], [111.045303, 133.0], [111.759201, 72.0], [112.986397, 475.0], [113.025101, 150.0], [113.0616, 320.0], [115.040604, 98.0], [115.921097, 209.0], [116.929298, 89.0], [118.847603, 63.0], [127.040298, 286.0], [127.077003, 90.0], [139.039902, 145.0], [139.077194, 172.0], [143.070999, 182.0], [148.206802, 85.0], [153.092606, 73.0], [159.065704, 77.0], [185.081894, 75.0], [197.346695, 112.0], [209.079803, 76.0], [236.258301, 78.0], [241.145294, 86.0], [267.12439, 113.0], [271.11969, 104.0], [285.100586, 121.0], [285.137085, 248.0], [285.169098, 117.0], [297.247986, 76.0], [313.174286, 86.0], [330.980286, 166.0], [331.140289, 451.0], [331.174591, 733.0], [331.2146, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Fenpiclonil (delta mass: 99.945 Da; putative annotation: N/A; putative formula: C3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CBQ_CCP:scan:1458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350177", "EXTRACTSCAN": "28638", "SCANS": "28638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0091000000-d3f7846b946188168d79"}, "peaks": [[55.3284, 95.0], [129.190598, 74.0], [137.774506, 77.0], [159.763504, 72.0], [218.985001, 126.0], [224.187302, 97.0], [224.208893, 83.0], [234.979507, 174.0], [262.975311, 999.0], [280.941986, 98.0], [298.955414, 598.0], [305.028809, 267.0], [316.9198, 118.0], [334.924896, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 120.057 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:3543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350178", "EXTRACTSCAN": "28639", "SCANS": "28639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1790000000-f8521d65d9cd62f05a24"}, "peaks": [[61.302799, 30.0], [79.956802, 48.0], [81.034203, 130.0], [83.013496, 38.0], [112.237999, 35.0], [116.465401, 39.0], [119.050201, 74.0], [122.037903, 47.0], [125.024597, 66.0], [146.932907, 35.0], [151.003693, 118.0], [152.011307, 38.0], [166.026703, 112.0], [166.054398, 158.0], [167.057404, 142.0], [174.527695, 36.0], [185.060394, 56.0], [188.048401, 60.0], [199.076401, 67.0], [243.102402, 265.0], [287.09259, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine (delta mass: 93.9821 Da; putative annotation: N/A; putative formula: CH3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350179", "EXTRACTSCAN": "28640", "SCANS": "28640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-a32cfdadb03820558937"}, "peaks": [[78.958801, 70.0], [96.963402, 178.0], [107.035797, 16.0], [110.985001, 91.0], [110.991898, 17.0], [134.0466, 999.0], [152.995895, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7,8-Dihydroxycoumarin (delta mass: 129.9902 Da; putative annotation: Dihydroxyfumaric acid; putative formula: C4H2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:6614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350180", "EXTRACTSCAN": "28641", "SCANS": "28641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1290000000-2a67d8ec03d121aba515"}, "peaks": [[50.311798, 25.0], [50.707001, 28.0], [52.5378, 25.0], [56.657101, 29.0], [59.822399, 25.0], [72.650597, 26.0], [75.442802, 29.0], [75.594803, 36.0], [78.624901, 31.0], [80.450203, 31.0], [80.615898, 29.0], [84.698997, 28.0], [86.3862, 29.0], [101.060699, 41.0], [103.301598, 33.0], [107.625198, 32.0], [108.204697, 36.0], [123.800201, 37.0], [143.539398, 34.0], [149.023895, 41.0], [169.583694, 38.0], [175.040298, 36.0], [177.019501, 59.0], [181.674194, 32.0], [191.035202, 46.0], [207.030197, 66.0], [208.697495, 33.0], [215.621506, 34.0], [219.030106, 48.0], [235.025299, 132.0], [236.027695, 50.0], [239.448593, 35.0], [245.009598, 48.0], [263.005493, 43.0], [263.019409, 999.0], [263.03241, 65.0], [264.022888, 127.0], [265.620789, 34.0], [307.009613, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 772.3142 Da; putative annotation: N/A; putative formula: C41H48N4O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1085.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A4_GA4_01_3019:scan:285", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350181", "EXTRACTSCAN": "28642", "SCANS": "28642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1921001000-75610849b2c71a186731"}, "peaks": [[83.047203, 38.0], [89.025002, 190.0], [95.862, 20.0], [99.008797, 60.0], [101.0233, 33.0], [131.036499, 249.0], [136.826004, 13.0], [138.025803, 27.0], [143.036499, 69.0], [149.044601, 999.0], [161.043304, 153.0], [189.090393, 151.0], [191.054794, 497.0], [191.244095, 23.0], [221.065704, 328.0], [251.073807, 124.0], [263.060486, 44.0], [285.030792, 62.0], [295.131714, 137.0], [296.126709, 25.0], [311.096191, 394.0], [477.207214, 58.0], [515.16803, 27.0], [606.216003, 40.0], [607.218079, 90.0], [607.259277, 168.0], [609.243896, 27.0], [749.286377, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 204.1883 Da; putative annotation: N/A; putative formula: C15H24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:10421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350182", "EXTRACTSCAN": "28643", "SCANS": "28643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3925000000-54dc7be4dba35ee5e7b9"}, "peaks": [[57.0345, 29.0], [59.013599, 22.0], [67.018799, 47.0], [70.396599, 41.0], [70.4002, 44.0], [78.9589, 62.0], [81.034401, 53.0], [83.050102, 88.0], [83.9188, 19.0], [85.029404, 77.0], [85.072304, 18.0], [93.289398, 18.0], [93.856499, 23.0], [107.440102, 20.0], [108.021599, 135.0], [109.029503, 124.0], [115.306198, 19.0], [127.040001, 999.0], [128.043701, 74.0], [145.900101, 18.0], [152.996002, 45.0], [221.191101, 95.0], [232.763397, 22.0], [237.221802, 21.0], [255.234299, 23.0], [265.181091, 68.0], [279.548401, 19.0], [281.212708, 107.0], [282.216003, 26.0], [283.191711, 67.0], [331.229187, 31.0], [375.056, 23.0], [375.217194, 252.0], [376.2229, 57.0], [378.913391, 29.0], [393.228912, 476.0], [393.276001, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_16:1) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-7-en-1-yl)oxy)propan-2-yl-hexadec-9-enoate (delta mass: 376.4484 Da; putative annotation: N/A; putative formula: C28H56O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1076.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:KA-4-neg:scan:3612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350183", "EXTRACTSCAN": "28644", "SCANS": "28644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090100200-ab36a16957d8b3a3d756"}, "peaks": [[152.479904, 12.0], [152.996201, 16.0], [157.243896, 11.0], [165.369797, 12.0], [234.869095, 19.0], [244.897903, 13.0], [253.217606, 83.0], [254.221207, 24.0], [255.232697, 14.0], [281.249207, 999.0], [282.251892, 379.0], [303.447693, 48.0], [418.273804, 34.0], [419.276703, 17.0], [436.281891, 85.0], [437.286713, 36.0], [696.507385, 26.0], [700.531494, 153.0], [701.53241, 328.0], [737.031494, 13.0], [857.621887, 15.0], [861.551819, 25.0], [915.585022, 12.0], [1002.539124, 18.0], [1031.008057, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Sulfophthalic acid (delta mass: 88.1955 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S08_neg_1:scan:3151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350184", "EXTRACTSCAN": "28645", "SCANS": "28645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3096000000-310e1b8d3f6171c7d791"}, "peaks": [[57.033699, 87.0], [59.012901, 149.0], [69.033798, 48.0], [71.0495, 79.0], [73.028503, 49.0], [79.956703, 74.0], [80.915802, 61.0], [80.964203, 280.0], [83.0494, 51.0], [85.064903, 204.0], [96.959198, 255.0], [97.028603, 117.0], [97.064796, 55.0], [121.065201, 51.0], [123.044197, 55.0], [151.076004, 53.0], [177.128006, 48.0], [178.992599, 55.0], [203.107803, 138.0], [209.003693, 48.0], [216.990097, 66.0], [219.139603, 100.0], [228.988495, 59.0], [229.010895, 53.0], [244.984894, 80.0], [245.117203, 56.0], [245.155304, 130.0], [245.192001, 328.0], [247.170807, 51.0], [250.8535, 56.0], [251.177094, 52.0], [252.851898, 488.0], [253.050903, 75.0], [261.186615, 77.0], [264.989594, 48.0], [266.98761, 55.0], [271.171692, 219.0], [271.208191, 158.0], [272.980408, 117.0], [289.145386, 159.0], [289.182098, 670.0], [289.218414, 230.0], [292.986603, 58.0], [312.991699, 89.0], [315.159485, 149.0], [315.197998, 70.0], [333.002289, 51.0], [333.136414, 271.0], [333.170197, 981.0], [333.209503, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 157.2072 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MERSRFP_18HRS_C_LIPID_009_NEG_24Mar16_Legolas_Mclass:scan:2436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350185", "EXTRACTSCAN": "28646", "SCANS": "28646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0290000000-3787f495181795b863f0"}, "peaks": [[110.031197, 73.0], [128.011505, 46.0], [141.172104, 93.0], [143.961502, 215.0], [167.052597, 139.0], [185.254501, 63.0], [193.096893, 54.0], [203.159302, 33.0], [207.225296, 293.0], [207.964798, 124.0], [209.839493, 186.0], [214.103394, 46.0], [223.235992, 999.0], [224.280899, 150.0], [239.077393, 71.0], [240.107498, 133.0], [246.956604, 135.0], [249.2202, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 319.0874 Da; putative annotation: N/A; putative formula: C18H14N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_4:scan:1734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350186", "EXTRACTSCAN": "28647", "SCANS": "28647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-4910500000-ec8e53917ccc0df638cb"}, "peaks": [[59.010101, 333.0], [71.009598, 312.0], [72.9888, 28.0], [73.025002, 21.0], [85.024803, 21.0], [87.003899, 56.0], [89.019501, 190.0], [96.954903, 115.0], [99.003601, 18.0], [101.019302, 120.0], [101.9907, 133.0], [102.998596, 25.0], [111.003098, 19.0], [113.018898, 99.0], [113.989998, 21.0], [114.997902, 90.0], [116.044899, 231.0], [119.029099, 128.0], [128.044601, 29.0], [130.059799, 56.0], [131.029694, 19.0], [140.044205, 24.0], [142.059692, 85.0], [146.054504, 53.0], [158.054199, 81.0], [161.038696, 22.0], [168.038696, 21.0], [170.053497, 87.0], [172.069397, 28.0], [179.048004, 105.0], [182.053299, 32.0], [184.068893, 17.0], [185.039703, 62.0], [186.048294, 338.0], [188.063904, 78.0], [198.047501, 20.0], [202.042999, 51.0], [204.057602, 70.0], [221.057693, 27.0], [226.041901, 88.0], [226.0784, 19.0], [234.068405, 82.0], [309.070312, 25.0], [320.065186, 19.0], [337.066498, 153.0], [439.131104, 83.0], [448.108093, 139.0], [449.11499, 18.0], [468.135498, 17.0], [498.143005, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 338.1586 Da; putative annotation: N/A; putative formula: C15H30O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350187", "EXTRACTSCAN": "28648", "SCANS": "28648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-4930000000-0916a668b87c647da73a"}, "peaks": [[54.617599, 79.0], [59.013, 426.0], [71.012802, 139.0], [75.007797, 102.0], [78.328903, 71.0], [83.012703, 99.0], [89.023102, 322.0], [90.897301, 68.0], [96.959297, 86.0], [100.039497, 775.0], [101.023399, 734.0], [119.034103, 999.0], [171.252899, 73.0], [182.1185, 124.0], [191.055206, 146.0], [200.129196, 474.0], [220.0811, 121.0], [221.026993, 121.0], [221.048904, 229.0], [255.444397, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 168.0251 Da; putative annotation: N/A; putative formula: CN10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:1912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350188", "EXTRACTSCAN": "28649", "SCANS": "28649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9511000000-8712d90c810bd860f6d8"}, "peaks": [[55.163101, 29.0], [55.388, 23.0], [62.945301, 24.0], [64.950798, 39.0], [65.902, 22.0], [74.005096, 34.0], [76.836403, 28.0], [78.957497, 714.0], [78.9655, 27.0], [79.649498, 24.0], [80.005699, 23.0], [83.2631, 26.0], [85.609497, 24.0], [86.022797, 33.0], [92.933197, 24.0], [96.967903, 999.0], [100.592003, 23.0], [100.911102, 31.0], [101.999802, 30.0], [111.017998, 75.0], [114.017502, 121.0], [120.010902, 31.0], [124.014, 36.0], [128.033203, 35.0], [138.977798, 75.0], [140.009003, 41.0], [141.0159, 143.0], [148.005096, 50.0], [148.249802, 26.0], [150.053894, 35.0], [150.978104, 59.0], [151.024704, 51.0], [152.993301, 65.0], [153.158295, 30.0], [167.019104, 30.0], [171.004196, 73.0], [172.022797, 73.0], [175.335007, 26.0], [179.978302, 34.0], [183.026398, 51.0], [202.047394, 31.0], [210.999496, 115.0], [220.311096, 89.0], [255.037506, 36.0], [309.033997, 58.0], [315.837311, 30.0], [337.027191, 44.0], [353.025513, 50.0], [363.031403, 91.0], [397.0578, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 14.9994 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-neg-dda:scan:2674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350189", "EXTRACTSCAN": "28650", "SCANS": "28650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-2950000000-ff8fcd57d0198d33c5bd"}, "peaks": [[61.526199, 12.0], [68.574203, 11.0], [79.9561, 157.0], [80.963501, 55.0], [82.106499, 13.0], [85.892899, 13.0], [86.206497, 11.0], [87.024498, 12.0], [90.0672, 13.0], [91.450699, 13.0], [147.044205, 999.0], [163.026001, 13.0], [175.415497, 13.0], [183.1017, 15.0], [211.997101, 73.0], [227.001404, 334.0], [227.020294, 123.0], [227.038406, 19.0], [227.092407, 23.0], [227.165497, 18.0], [227.201508, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(1H-Pyrazol-1-ylmethyl)benzoic acid (delta mass: 44.0358 Da; putative annotation: N/A; putative formula: CH4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_27RZM_BESC-307-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run537:scan:2733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350190", "EXTRACTSCAN": "28651", "SCANS": "28651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap1-1910000000-277b386cf4b644d68e84"}, "peaks": [[55.848099, 10.0], [58.005402, 102.0], [59.0131, 67.0], [61.028702, 11.0], [63.120602, 11.0], [71.013397, 23.0], [72.992699, 12.0], [75.0084, 24.0], [83.049896, 58.0], [87.008598, 24.0], [87.163002, 12.0], [89.024101, 41.0], [93.387398, 10.0], [95.050201, 41.0], [97.065804, 20.0], [97.487503, 13.0], [101.024399, 106.0], [109.065804, 112.0], [111.081497, 300.0], [113.024399, 14.0], [113.060402, 26.0], [115.076401, 818.0], [119.034897, 166.0], [121.065903, 38.0], [127.076202, 42.0], [137.060898, 25.0], [139.076401, 938.0], [155.070908, 23.0], [156.321396, 12.0], [157.087006, 999.0], [173.081802, 254.0], [194.524002, 13.0], [201.076599, 100.0], [209.065903, 61.0], [245.044693, 24.0], [245.065201, 23.0], [245.102798, 609.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid (delta mass: 111.9795 Da; putative annotation: N/A; putative formula: C4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run482:scan:432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350191", "EXTRACTSCAN": "28652", "SCANS": "28652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1790000000-9f9e04b7310a91afd346"}, "peaks": [[59.790699, 24.0], [79.956902, 64.0], [93.034203, 61.0], [95.050102, 31.0], [96.959999, 207.0], [113.0923, 32.0], [119.050102, 36.0], [121.029198, 88.0], [123.0457, 32.0], [131.518097, 28.0], [132.021606, 54.0], [133.0289, 109.0], [139.813599, 31.0], [147.045303, 278.0], [149.024002, 31.0], [161.024399, 688.0], [168.042892, 56.0], [175.039795, 340.0], [176.011703, 34.0], [177.019302, 77.0], [189.019394, 190.0], [191.034897, 187.0], [201.018402, 62.0], [203.786896, 30.0], [219.0298, 999.0], [219.063797, 45.0], [233.008896, 83.0], [245.008698, 102.0], [263.020111, 667.0], [263.054199, 73.0], [263.089996, 33.0], [263.102112, 41.0], [263.131897, 683.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 57.0475 Da; putative annotation: N/A; putative formula: H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:BP_907_NEG:scan:1931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350192", "EXTRACTSCAN": "28653", "SCANS": "28653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0980000000-eed9ea09ec147cf2ab4c"}, "peaks": [[61.7248, 19.0], [70.4282, 24.0], [70.677696, 19.0], [78.488098, 23.0], [80.095596, 19.0], [83.954597, 19.0], [84.8088, 24.0], [104.117798, 21.0], [110.642502, 18.0], [116.703201, 22.0], [117.2314, 19.0], [126.880501, 21.0], [132.106705, 20.0], [132.584793, 19.0], [137.567307, 20.0], [146.113602, 20.0], [146.139297, 22.0], [146.566498, 21.0], [150.068405, 31.0], [152.042892, 21.0], [152.720505, 19.0], [154.417297, 21.0], [154.606201, 21.0], [165.0905, 59.0], [166.0952, 24.0], [176.114502, 81.0], [179.071198, 999.0], [186.498093, 21.0], [189.882095, 18.0], [191.103607, 31.0], [192.108902, 65.0], [203.239807, 24.0], [205.106796, 340.0], [205.124603, 16.0], [206.113602, 49.0], [207.137604, 150.0], [223.117294, 173.0], [227.431305, 20.0], [235.133408, 164.0], [267.104614, 35.0], [267.161285, 628.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 256.1679 Da; putative annotation: N/A; putative formula: C15H28O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:PPL_RH2O_NEG_3:scan:2987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350193", "EXTRACTSCAN": "28654", "SCANS": "28654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9712100000-cd425018c087c83ad553"}, "peaks": [[54.298801, 119.0], [57.033401, 129.0], [59.012798, 578.0], [69.9739, 128.0], [71.012703, 392.0], [73.028397, 639.0], [83.012497, 301.0], [84.118401, 132.0], [85.028503, 165.0], [87.007698, 247.0], [92.329697, 130.0], [101.023399, 569.0], [113.023697, 168.0], [117.054497, 999.0], [127.0392, 496.0], [145.0495, 183.0], [159.066193, 179.0], [224.464096, 258.0], [226.495102, 128.0], [289.14209, 140.0], [313.219788, 157.0], [331.189911, 247.0], [375.219696, 273.0], [419.20929, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 570.4674 Da; putative annotation: N/A; putative formula: C34H66O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.539000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:6642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350194", "EXTRACTSCAN": "28655", "SCANS": "28655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zi0-9642010300-6c5d4ed92e7774121fc9"}, "peaks": [[53.745499, 62.0], [57.9025, 67.0], [59.0126, 384.0], [59.3009, 68.0], [71.012604, 361.0], [71.981499, 63.0], [72.9916, 82.0], [73.028198, 149.0], [73.171303, 68.0], [78.957703, 404.0], [80.963799, 128.0], [83.012497, 138.0], [85.021103, 57.0], [85.028198, 155.0], [89.023102, 343.0], [101.023201, 416.0], [112.038498, 83.0], [113.023003, 290.0], [125.095596, 76.0], [137.236801, 63.0], [142.050095, 131.0], [143.033798, 105.0], [152.995102, 105.0], [154.049393, 205.0], [161.044098, 109.0], [163.059799, 96.0], [166.608795, 77.0], [177.672806, 68.0], [179.054794, 89.0], [205.070694, 574.0], [216.703796, 217.0], [221.064697, 78.0], [238.889801, 71.0], [241.216202, 107.0], [255.232407, 157.0], [263.731293, 68.0], [284.597198, 101.0], [300.845001, 81.0], [308.678986, 74.0], [318.000397, 76.0], [320.875214, 69.0], [326.353485, 72.0], [350.2341, 77.0], [378.267212, 371.0], [404.242798, 68.0], [424.377106, 192.0], [510.180298, 151.0], [535.45282, 83.0], [570.196289, 149.0], [751.53772, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 253.9887 Da; putative annotation: N/A; putative formula: C10H6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350195", "EXTRACTSCAN": "28656", "SCANS": "28656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-4905100000-c19516973bb5e0b9ff96"}, "peaks": [[58.0047, 22.0], [59.012501, 88.0], [61.937199, 27.0], [69.911797, 24.0], [70.086502, 21.0], [71.012604, 257.0], [72.991699, 44.0], [83.0121, 35.0], [85.028099, 67.0], [89.023102, 320.0], [98.238998, 25.0], [99.924301, 77.0], [101.023102, 235.0], [113.0233, 151.0], [115.919701, 284.0], [116.927399, 945.0], [119.034203, 141.0], [123.4067, 24.0], [136.429703, 30.0], [161.044907, 80.0], [179.055801, 58.0], [215.077393, 34.0], [225.148697, 85.0], [238.069504, 29.0], [343.834595, 27.0], [345.045593, 30.0], [347.04361, 37.0], [387.202698, 999.0], [433.045105, 184.0], [433.208191, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid (delta mass: 86.0534 Da; putative annotation: N/A; putative formula: C8H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:11466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350196", "EXTRACTSCAN": "28657", "SCANS": "28657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0950000000-ae31cef08365ce3ec1fd"}, "peaks": [[65.040497, 55.0], [65.046303, 55.0], [93.035004, 276.0], [103.055801, 70.0], [115.056099, 74.0], [119.048401, 624.0], [120.049301, 38.0], [130.044907, 78.0], [131.0504, 79.0], [132.057297, 26.0], [133.031097, 106.0], [134.044296, 80.0], [141.051804, 54.0], [143.049896, 329.0], [145.062393, 999.0], [146.068405, 305.0], [156.059402, 86.0], [158.071503, 86.0], [168.043503, 30.0], [169.0634, 193.0], [171.077393, 120.0], [175.110703, 121.0], [177.020096, 61.0], [182.069305, 154.0], [191.107803, 95.0], [194.067001, 159.0], [195.079895, 383.0], [196.093704, 32.0], [201.127304, 195.0], [207.078995, 395.0], [208.087494, 66.0], [208.095306, 132.0], [209.087204, 298.0], [213.128403, 33.0], [221.092804, 272.0], [222.098801, 341.0], [223.113098, 308.0], [223.130707, 137.0], [267.153198, 187.0], [267.166412, 37.0], [267.229309, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU106153 Dodecyl gallate|dodecyl 3,4,5-trihydroxybenzoate (delta mass: 67.9873 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix503_neg_CE60:scan:5235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350197", "EXTRACTSCAN": "28658", "SCANS": "28658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-2900000000-95f7fb82cd05234640e9"}, "peaks": [[51.111599, 51.0], [55.469002, 45.0], [60.161301, 42.0], [70.166702, 41.0], [71.487, 42.0], [75.264397, 51.0], [83.013802, 64.0], [83.143997, 46.0], [93.125, 47.0], [96.610001, 48.0], [96.959999, 210.0], [98.701599, 49.0], [110.000999, 51.0], [111.008598, 272.0], [117.536301, 53.0], [123.008698, 157.0], [124.016502, 121.0], [125.0243, 999.0], [127.003502, 68.0], [136.988007, 140.0], [139.003601, 246.0], [140.011307, 364.0], [142.132095, 49.0], [165.005096, 52.0], [168.005997, 112.0], [169.014206, 247.0], [171.982697, 46.0], [182.033707, 42.0], [211.768295, 48.0], [218.724594, 50.0], [337.202087, 140.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 74.0747 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350198", "EXTRACTSCAN": "28659", "SCANS": "28659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9710000000-32b17b41cd2c885a1066"}, "peaks": [[55.019199, 136.0], [57.034901, 63.0], [59.014099, 999.0], [71.014099, 467.0], [73.0298, 314.0], [77.797798, 24.0], [83.014297, 201.0], [85.0298, 401.0], [89.024696, 72.0], [95.014702, 31.0], [99.009399, 79.0], [101.024902, 891.0], [101.032898, 50.0], [101.941299, 349.0], [102.948799, 31.0], [103.921204, 33.0], [113.024597, 283.0], [119.051003, 104.0], [120.054398, 135.0], [145.931305, 253.0], [146.939102, 75.0], [159.031097, 60.0], [161.0466, 84.0], [162.894608, 65.0], [229.994202, 24.0], [234.873901, 102.0], [234.918793, 36.0], [235.1194, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydro-2,3,4,5-furantetracarboxylic acid (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_41_st2a_Amb_3h_5ul_ddms2:scan:2415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350199", "EXTRACTSCAN": "28660", "SCANS": "28660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-8910000000-18e06cf2ce7d80932a41"}, "peaks": [[50.009998, 29.0], [55.0742, 27.0], [57.033401, 35.0], [59.012699, 192.0], [63.169601, 26.0], [69.033501, 112.0], [71.012802, 109.0], [72.991997, 273.0], [75.091003, 30.0], [77.423698, 26.0], [82.887398, 24.0], [83.012604, 42.0], [84.904404, 25.0], [85.028397, 96.0], [85.986702, 24.0], [87.007698, 60.0], [92.307999, 27.0], [95.012802, 54.0], [97.028297, 999.0], [99.0075, 42.0], [101.023399, 32.0], [102.790604, 30.0], [103.038902, 70.0], [111.007599, 378.0], [113.023201, 27.0], [115.002602, 91.0], [115.038902, 145.0], [117.017799, 35.0], [121.325104, 31.0], [122.557198, 24.0], [123.719101, 30.0], [128.161606, 24.0], [133.012894, 120.0], [135.198807, 24.0], [141.018204, 772.0], [143.095306, 30.0], [149.008194, 107.0], [152.524506, 25.0], [154.826202, 24.0], [154.997498, 145.0], [159.029007, 31.0], [162.774597, 26.0], [173.008499, 60.0], [185.008194, 70.0], [187.373001, 28.0], [219.405197, 43.0], [219.412399, 35.0], [247.008896, 74.0], [251.551697, 27.0], [265.092102, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono-2-ethylhexyl phthalate (delta mass: 2.0196 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:5057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350200", "EXTRACTSCAN": "28661", "SCANS": "28661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1950000000-4e31fbf202615cc489e4"}, "peaks": [[63.694099, 36.0], [68.013901, 46.0], [73.7864, 38.0], [73.915901, 37.0], [79.936501, 41.0], [80.020103, 36.0], [80.024902, 44.0], [82.518097, 65.0], [96.959099, 226.0], [103.077103, 75.0], [107.049103, 52.0], [119.1045, 34.0], [120.832199, 40.0], [121.028503, 358.0], [122.031898, 150.0], [127.112, 480.0], [128.115204, 330.0], [129.127701, 45.0], [130.131607, 42.0], [134.036407, 999.0], [135.039795, 793.0], [135.045197, 59.0], [147.008102, 162.0], [148.011597, 121.0], [162.909103, 35.0], [166.050293, 193.0], [180.066299, 151.0], [206.162598, 42.0], [207.1754, 300.0], [211.479401, 68.0], [225.186096, 40.0], [229.107803, 40.0], [234.158203, 109.0], [234.186203, 121.0], [235.1745, 41.0], [235.189102, 83.0], [242.770004, 38.0], [277.144714, 136.0], [278.149414, 482.0], [279.163788, 835.0], [279.196106, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-arabitol CollisionEnergy:102040 (delta mass: 216.0436 Da; putative annotation: N/A; putative formula: C12H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:1330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350201", "EXTRACTSCAN": "28662", "SCANS": "28662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3913000000-03a55976eeabbd33c8b3"}, "peaks": [[59.015202, 134.0], [61.010799, 68.0], [61.989201, 57.0], [71.015503, 281.0], [73.030998, 186.0], [83.013298, 119.0], [85.012604, 80.0], [87.010002, 216.0], [89.024498, 547.0], [99.011902, 115.0], [101.005997, 131.0], [101.025703, 455.0], [108.042, 60.0], [112.987297, 62.0], [113.024597, 277.0], [115.0214, 404.0], [116.931, 47.0], [117.054901, 501.0], [118.037804, 94.0], [119.035004, 237.0], [127.018402, 65.0], [128.0168, 213.0], [131.039307, 133.0], [131.070602, 99.0], [145.031906, 436.0], [147.0672, 299.0], [149.045593, 35.0], [151.052994, 178.0], [157.029404, 54.0], [165.094498, 112.0], [169.030197, 113.0], [175.040695, 192.0], [184.972305, 118.0], [187.042801, 119.0], [187.061798, 238.0], [192.106293, 281.0], [194.081207, 161.0], [205.048706, 166.0], [210.110992, 294.0], [247.059692, 273.0], [277.075287, 241.0], [307.081696, 736.0], [337.093109, 266.0], [367.104309, 999.0], [367.128601, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 103.029 Da; putative annotation: N/A; putative formula: C4HN5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC52:scan:421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350202", "EXTRACTSCAN": "28663", "SCANS": "28663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4900000000-ad0b08a5ee0fb32bdb03"}, "peaks": [[59.012299, 205.0], [60.6017, 12.0], [60.787399, 11.0], [61.986801, 17.0], [68.921097, 11.0], [71.0121, 155.0], [76.0728, 12.0], [80.963699, 187.0], [89.022903, 303.0], [90.838699, 14.0], [91.902901, 14.0], [91.9076, 21.0], [92.926399, 100.0], [95.002098, 14.0], [96.958702, 31.0], [99.924202, 13.0], [100.782204, 15.0], [101.023102, 187.0], [108.018997, 14.0], [113.023003, 51.0], [119.0336, 277.0], [121.0494, 20.0], [123.043701, 13.0], [125.034401, 93.0], [143.033493, 16.0], [150.040894, 117.0], [150.885803, 16.0], [151.012497, 19.0], [151.025101, 999.0], [152.028305, 16.0], [169.024506, 302.0], [179.055405, 147.0], [189.675003, 13.0], [220.856293, 17.0], [233.944305, 17.0], [243.001099, 24.0], [246.958694, 16.0], [248.013702, 19.0], [250.997604, 26.0], [263.00769, 58.0], [278.178314, 15.0], [282.086212, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 106.0782 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350203", "EXTRACTSCAN": "28664", "SCANS": "28664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9512000000-93e7594f0b88d5adf83e"}, "peaks": [[57.033501, 377.0], [59.012798, 679.0], [69.033501, 55.0], [71.012703, 98.0], [72.992104, 106.0], [73.028297, 157.0], [75.007698, 58.0], [83.049202, 136.0], [85.028297, 150.0], [87.007698, 999.0], [87.044098, 148.0], [95.048897, 74.0], [97.028503, 84.0], [97.064796, 524.0], [99.008003, 52.0], [99.043999, 152.0], [101.023499, 90.0], [109.064903, 73.0], [111.0075, 66.0], [111.044296, 95.0], [111.080704, 57.0], [113.023201, 71.0], [113.059898, 116.0], [115.039398, 93.0], [116.927696, 64.0], [123.043999, 62.0], [123.080803, 74.0], [125.059998, 144.0], [127.038902, 192.0], [137.059692, 65.0], [137.096603, 73.0], [139.039398, 62.0], [139.075104, 193.0], [141.055206, 60.0], [143.070694, 205.0], [155.070801, 60.0], [157.086502, 110.0], [175.112503, 53.0], [185.081207, 104.0], [224.242401, 59.0], [237.113495, 69.0], [255.123306, 75.0], [281.102295, 93.0], [281.139709, 108.0], [299.113892, 62.0], [299.150391, 141.0], [325.129486, 70.0], [343.100494, 208.0], [343.140015, 426.0], [343.179199, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 68.2107 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_A_Sept_m3:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350204", "EXTRACTSCAN": "28665", "SCANS": "28665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-6920000000-7a90b6b63b810e71f706"}, "peaks": [[56.365601, 78.0], [59.008499, 153.0], [67.0298, 74.0], [74.019699, 128.0], [78.954903, 931.0], [79.952904, 97.0], [80.9617, 92.0], [87.922699, 118.0], [89.021301, 152.0], [96.968498, 999.0], [102.947701, 612.0], [103.918701, 88.0], [112.984497, 140.0], [124.006302, 381.0], [138.978195, 102.0], [140.010193, 110.0], [146.937698, 553.0], [146.960297, 409.0], [149.045898, 359.0], [152.9048, 89.0], [160.961304, 91.0], [169.963501, 120.0], [174.955093, 155.0], [190.050797, 419.0], [190.928101, 194.0], [196.956604, 100.0], [198.934906, 85.0], [199.773193, 76.0], [214.048798, 105.0], [254.866104, 151.0], [258.037598, 452.0], [259.019714, 103.0], [283.242493, 334.0], [327.232605, 433.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 2,4-dihydroxy-3-methylbenzoate (delta mass: 56.0261 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350205", "EXTRACTSCAN": "28666", "SCANS": "28666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xs-0910000000-fca2850ed4dae42b8f45"}, "peaks": [[57.033501, 37.0], [59.012798, 86.0], [67.017998, 229.0], [91.054298, 143.0], [93.033401, 35.0], [107.049103, 125.0], [117.033501, 71.0], [119.049301, 501.0], [120.052597, 34.0], [121.028297, 124.0], [122.036499, 106.0], [123.044197, 35.0], [132.057007, 80.0], [133.065002, 385.0], [134.067902, 34.0], [135.044205, 143.0], [137.023102, 31.0], [137.059906, 114.0], [145.028595, 787.0], [146.032303, 75.0], [149.023697, 40.0], [149.096298, 39.0], [150.031403, 43.0], [151.112198, 60.0], [161.059998, 999.0], [162.031204, 35.0], [162.063599, 125.0], [163.002594, 47.0], [163.039505, 117.0], [165.018799, 84.0], [167.034103, 32.0], [167.070908, 51.0], [175.111694, 31.0], [177.055099, 253.0], [178.026596, 58.0], [178.058304, 32.0], [179.033493, 38.0], [180.042404, 54.0], [183.912598, 46.0], [193.049896, 32.0], [193.123199, 43.0], [195.065796, 585.0], [196.069, 48.0], [205.050201, 313.0], [206.053101, 41.0], [211.060806, 459.0], [212.0634, 54.0], [236.978897, 106.0], [237.076096, 163.0], [237.113602, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 315.0933 Da; putative annotation: N/A; putative formula: C10H17N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350206", "EXTRACTSCAN": "28667", "SCANS": "28667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9450100000-6cea481baa4fb33b60b2"}, "peaks": [[83.013802, 54.0], [89.0243, 999.0], [130.087296, 15.0], [140.035202, 57.0], [142.050903, 339.0], [170.043304, 68.0], [171.027695, 21.0], [201.037994, 427.0], [202.072006, 109.0], [254.064804, 50.0], [292.104095, 92.0], [314.088104, 14.0], [404.116699, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 286.1774 Da; putative annotation: N/A; putative formula: C15H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_33LM_BESC-351-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run96:scan:1863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350207", "EXTRACTSCAN": "28668", "SCANS": "28668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200600000-953e3e86b8ca883bb444"}, "peaks": [[59.013199, 999.0], [71.013397, 65.0], [89.0242, 135.0], [101.024399, 64.0], [113.024597, 44.0], [119.034698, 71.0], [143.0354, 16.0], [161.045593, 33.0], [167.107498, 20.0], [179.056107, 96.0], [405.213715, 282.0], [449.202911, 21.0], [465.082306, 38.0], [465.233704, 554.0], [465.34021, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Homovanillic acid sulfate (delta mass: 57.0229 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B1:scan:1424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350208", "EXTRACTSCAN": "28669", "SCANS": "28669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-2597000000-634a4963151055156fa6"}, "peaks": [[58.0303, 12.0], [72.045799, 32.0], [74.025002, 119.0], [79.957802, 43.0], [80.9655, 42.0], [98.025101, 19.0], [109.030403, 11.0], [116.035797, 141.0], [123.046097, 18.0], [135.0457, 72.0], [150.056702, 12.0], [176.072693, 37.0], [179.035706, 127.0], [192.067902, 46.0], [192.103195, 17.0], [194.082901, 75.0], [196.062302, 156.0], [230.013596, 37.0], [238.073105, 999.0], [273.985504, 15.0], [274.076599, 16.0], [274.11319, 12.0], [317.978485, 11.0], [317.991211, 13.0], [318.029694, 717.0], [318.06781, 38.0], [318.097504, 45.0], [318.13681, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 201.0273 Da; putative annotation: N/A; putative formula: C7H7NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "728.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_9RM_BESC-133-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run954:scan:2413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350209", "EXTRACTSCAN": "28670", "SCANS": "28670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1910011000-2cc9f02314451d7a56b6"}, "peaks": [[83.050102, 219.0], [93.0345, 120.0], [109.029503, 260.0], [111.040604, 21.0], [111.045197, 514.0], [112.985397, 13.0], [121.022102, 18.0], [121.024101, 40.0], [121.029503, 999.0], [123.045197, 154.0], [127.040001, 20.0], [129.055496, 19.0], [137.024399, 233.0], [155.035004, 171.0], [173.045502, 48.0], [173.499802, 28.0], [201.070801, 12.0], [202.050095, 65.0], [202.067001, 12.0], [202.078796, 382.0], [353.10379, 11.0], [403.102112, 16.0], [405.118805, 36.0], [509.145508, 116.0], [527.156006, 193.0], [543.151123, 86.0], [545.167297, 13.0], [561.160828, 11.0], [665.1875, 534.0], [683.197571, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 63.8504 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.836000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H5_neg1_BR2:scan:120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350210", "EXTRACTSCAN": "28671", "SCANS": "28671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-7900000000-e799daa2aabf83b61b51"}, "peaks": [[62.199299, 159.0], [70.186401, 999.0], [70.190498, 309.0], [99.560501, 160.0], [103.9188, 231.0], [127.869102, 372.0], [133.669998, 165.0], [143.991898, 150.0], [156.206802, 167.0], [160.217407, 150.0], [163.845993, 703.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 186.1048 Da; putative annotation: N/A; putative formula: C6H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_32b_NEG:scan:1694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350211", "EXTRACTSCAN": "28672", "SCANS": "28672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9413300000-5cd23e1f2161d30f5c38"}, "peaks": [[57.033501, 154.0], [59.012798, 235.0], [71.012802, 59.0], [71.049202, 62.0], [72.992203, 159.0], [73.028503, 128.0], [80.964203, 99.0], [83.049103, 86.0], [85.028503, 89.0], [87.007797, 999.0], [87.044197, 64.0], [95.049202, 59.0], [96.959099, 73.0], [97.028503, 75.0], [99.044197, 61.0], [109.064796, 71.0], [111.0438, 99.0], [113.023499, 83.0], [123.044098, 65.0], [123.080498, 74.0], [125.023804, 59.0], [125.059898, 64.0], [133.064804, 149.0], [135.080704, 70.0], [139.075394, 64.0], [149.060196, 57.0], [149.096405, 60.0], [151.075394, 59.0], [163.112305, 57.0], [165.091599, 70.0], [177.091293, 62.0], [203.107193, 66.0], [215.144699, 79.0], [221.188904, 62.0], [259.170685, 95.0], [277.181396, 57.0], [303.160889, 105.0], [303.196899, 90.0], [321.170502, 84.0], [347.142487, 84.0], [347.188507, 141.0], [365.156311, 108.0], [365.205811, 92.0], [391.134308, 56.0], [391.182709, 99.0], [409.136688, 108.0], [409.198212, 157.0], [435.168915, 69.0], [453.130615, 220.0], [453.178101, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 166.0419 Da; putative annotation: N/A; putative formula: C12H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:1203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350212", "EXTRACTSCAN": "28673", "SCANS": "28673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-6462900000-b7b0753972919c01262e"}, "peaks": [[50.663898, 25.0], [51.468899, 24.0], [59.014099, 232.0], [60.122398, 30.0], [63.850101, 26.0], [65.872299, 24.0], [68.451599, 23.0], [68.967102, 29.0], [71.014198, 169.0], [73.0298, 42.0], [78.013901, 23.0], [79.146103, 30.0], [85.0299, 59.0], [89.024696, 230.0], [95.244499, 25.0], [99.009598, 37.0], [101.024902, 188.0], [105.681297, 25.0], [113.0252, 107.0], [119.035698, 103.0], [122.295898, 25.0], [131.035904, 49.0], [149.045807, 36.0], [161.045898, 130.0], [209.119598, 174.0], [217.124695, 384.0], [253.094101, 26.0], [261.11499, 199.0], [279.125, 29.0], [283.097504, 207.0], [301.107788, 66.0], [331.175995, 196.0], [343.115814, 162.0], [441.178711, 999.0], [463.149292, 202.0], [463.229614, 204.0], [509.13739, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 176.1206 Da; putative annotation: N/A; putative formula: C12H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T5_neg_1:scan:2243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350213", "EXTRACTSCAN": "28674", "SCANS": "28674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9556000000-8ec91491c41aa1516843"}, "peaks": [[57.0336, 304.0], [59.012901, 419.0], [63.961399, 119.0], [71.049202, 123.0], [72.992104, 219.0], [73.028198, 212.0], [75.007797, 308.0], [79.956398, 157.0], [80.964104, 134.0], [83.049301, 181.0], [85.028397, 159.0], [87.007797, 228.0], [87.043999, 127.0], [96.959, 171.0], [97.028503, 98.0], [97.064796, 165.0], [99.044296, 130.0], [111.044197, 111.0], [113.023598, 123.0], [123.080498, 109.0], [125.059898, 150.0], [125.096497, 97.0], [137.060104, 114.0], [139.075699, 117.0], [151.075607, 115.0], [153.091095, 100.0], [163.112701, 113.0], [165.0914, 121.0], [177.127701, 108.0], [179.106796, 109.0], [189.091797, 238.0], [193.122604, 97.0], [203.143005, 168.0], [205.123901, 108.0], [217.123703, 165.0], [217.778397, 268.0], [221.153, 111.0], [247.134094, 519.0], [247.169601, 165.0], [265.145111, 193.0], [265.181396, 118.0], [273.113403, 118.0], [291.160095, 172.0], [309.11731, 153.0], [309.169708, 169.0], [309.207794, 194.0], [335.148407, 93.0], [353.149994, 999.0], [353.199402, 636.0], [353.234894, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 79.0065 Da; putative annotation: N/A; putative formula: C4HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350214", "EXTRACTSCAN": "28675", "SCANS": "28675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9300000000-d37e8ff1b7b2f1a95487"}, "peaks": [[65.038902, 13.0], [79.956802, 166.0], [92.085403, 11.0], [93.034203, 999.0], [94.037697, 73.0], [96.959801, 26.0], [114.951599, 13.0], [147.031799, 13.0], [162.042603, 11.0], [172.991302, 331.0], [173.994095, 12.0], [177.065704, 24.0], [181.991898, 23.0], [192.089096, 106.0], [242.977097, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 572.347 Da; putative annotation: N/A; putative formula: C33H52N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350215", "EXTRACTSCAN": "28676", "SCANS": "28676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3310900000-f718577c4d736814ea7b"}, "peaks": [[59.013, 90.0], [71.0131, 83.0], [72.992302, 80.0], [73.028801, 25.0], [75.008003, 57.0], [79.956802, 10.0], [85.0289, 87.0], [87.008301, 25.0], [89.023903, 32.0], [92.080803, 36.0], [96.959702, 15.0], [101.024101, 26.0], [103.0037, 53.0], [113.024399, 162.0], [117.019302, 24.0], [127.050903, 10.0], [131.034897, 26.0], [133.013596, 12.0], [145.0616, 26.0], [175.025299, 30.0], [193.034698, 103.0], [269.150909, 56.0], [271.120087, 52.0], [272.126312, 23.0], [286.144897, 49.0], [287.1492, 29.0], [319.192596, 25.0], [366.102509, 64.0], [367.105194, 13.0], [477.214691, 12.0], [495.223511, 999.0], [496.226593, 228.0], [531.222412, 11.0], [539.245789, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 284.1348 Da; putative annotation: N/A; putative formula: C17H20N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350216", "EXTRACTSCAN": "28677", "SCANS": "28677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yi-2973400000-d61e961b61406d9668ed"}, "peaks": [[49.239101, 147.0], [50.783298, 136.0], [60.312302, 122.0], [65.239998, 159.0], [82.859703, 144.0], [99.927597, 129.0], [107.764801, 136.0], [111.063202, 125.0], [113.043503, 144.0], [115.066803, 162.0], [121.031601, 453.0], [123.048698, 133.0], [129.020493, 170.0], [130.090698, 177.0], [161.042892, 579.0], [162.047806, 122.0], [165.052307, 844.0], [165.757507, 136.0], [166.058395, 144.0], [187.084595, 140.0], [191.035706, 162.0], [203.011093, 144.0], [204.796707, 155.0], [210.903503, 129.0], [219.021103, 144.0], [229.069397, 129.0], [231.030197, 155.0], [233.078995, 398.0], [235.935699, 129.0], [238.145203, 151.0], [243.109497, 247.0], [251.057999, 136.0], [256.017395, 195.0], [259.10379, 140.0], [264.105194, 129.0], [282.097687, 188.0], [295.10321, 258.0], [297.131195, 144.0], [327.129211, 122.0], [330.144287, 118.0], [331.172607, 840.0], [332.188995, 313.0], [337.071808, 136.0], [429.729004, 144.0], [437.242798, 118.0], [463.218903, 999.0], [464.249908, 122.0], [471.214691, 181.0], [479.1539, 140.0], [538.21991, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Harmaline (delta mass: 59.8698 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:1295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350217", "EXTRACTSCAN": "28678", "SCANS": "28678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-423e87a118c3e8cb9492"}, "peaks": [[187.147507, 11.0], [199.183807, 13.0], [201.153397, 13.0], [205.052505, 20.0], [211.082794, 42.0], [213.1091, 87.0], [215.112793, 19.0], [222.013901, 17.0], [228.192505, 11.0], [229.053406, 106.0], [230.014404, 15.0], [237.155701, 17.0], [241.174698, 11.0], [243.208694, 18.0], [245.043701, 31.0], [252.233505, 25.0], [254.214401, 60.0], [255.139008, 74.0], [257.95871, 999.0], [272.959503, 47.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 384.2151 Da; putative annotation: N/A; putative formula: C23H33N2O-1PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C6:scan:1129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350218", "EXTRACTSCAN": "28679", "SCANS": "28679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kms-9700020000-25e8deda36c0ca312c1c"}, "peaks": [[55.018299, 93.0], [55.4529, 58.0], [59.013302, 725.0], [60.814201, 60.0], [61.709202, 62.0], [67.437698, 57.0], [71.013496, 818.0], [71.609001, 59.0], [72.992203, 73.0], [73.029099, 321.0], [82.995003, 71.0], [83.013496, 198.0], [85.007797, 83.0], [85.029404, 471.0], [87.008698, 64.0], [89.0242, 482.0], [96.414803, 79.0], [99.008904, 144.0], [101.024399, 999.0], [113.024597, 393.0], [113.437599, 64.0], [116.9291, 117.0], [117.608597, 74.0], [118.924202, 220.0], [119.034897, 127.0], [125.097397, 287.0], [131.035202, 283.0], [161.045395, 132.0], [164.853607, 66.0], [173.082199, 90.0], [187.098694, 263.0], [191.055893, 81.0], [293.680695, 80.0], [330.285095, 80.0], [462.310211, 90.0], [545.258728, 785.0], [545.33313, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 438.1172 Da; putative annotation: N/A; putative formula: C21H26O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "617.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350219", "EXTRACTSCAN": "28680", "SCANS": "28680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fka-2910000000-7cd464b4d7e4b0dafa17"}, "peaks": [[59.012501, 251.0], [65.307999, 129.0], [69.033203, 225.0], [71.012398, 551.0], [89.023201, 664.0], [101.023201, 999.0], [113.023003, 292.0], [116.927399, 353.0], [119.033997, 212.0], [121.028099, 435.0], [123.0439, 212.0], [127.039001, 278.0], [137.023102, 274.0], [141.536896, 127.0], [143.0336, 209.0], [149.023605, 758.0], [153.055099, 297.0], [165.054703, 200.0], [167.034698, 338.0], [179.055206, 181.0], [195.065994, 320.0], [215.555603, 161.0], [216.703003, 150.0], [223.061096, 529.0], [248.882294, 169.0], [312.46991, 164.0], [333.329498, 156.0], [403.12561, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 140.0474 Da; putative annotation: N/A; putative formula: C7H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350220", "EXTRACTSCAN": "28681", "SCANS": "28681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9760000000-4fc4509ae570eb81b54e"}, "peaks": [[57.033699, 74.0], [59.012798, 280.0], [69.0336, 87.0], [71.012901, 130.0], [71.049202, 47.0], [72.991997, 226.0], [73.028603, 240.0], [75.007797, 207.0], [81.0336, 44.0], [83.0131, 101.0], [83.0495, 90.0], [85.028397, 225.0], [87.007797, 107.0], [87.044197, 119.0], [89.023499, 82.0], [95.049301, 74.0], [97.028503, 191.0], [99.007797, 71.0], [99.044296, 151.0], [101.023499, 228.0], [101.059898, 43.0], [109.028801, 63.0], [109.065002, 60.0], [111.044197, 119.0], [113.023804, 117.0], [113.059799, 71.0], [115.039299, 156.0], [117.0186, 59.0], [123.044197, 69.0], [125.059998, 101.0], [127.039597, 71.0], [127.075996, 71.0], [129.054703, 97.0], [131.035004, 60.0], [137.060806, 47.0], [138.056, 47.0], [139.0755, 54.0], [143.033798, 76.0], [145.0504, 63.0], [145.086807, 48.0], [151.077301, 49.0], [157.049606, 53.0], [159.065903, 58.0], [175.060806, 102.0], [220.236603, 204.0], [247.109406, 93.0], [273.098297, 123.0], [273.132507, 53.0], [291.107391, 999.0], [291.144104, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 79.9571 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:3596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350221", "EXTRACTSCAN": "28682", "SCANS": "28682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-d5d4a7e2bdc2a0077567"}, "peaks": [[72.991898, 123.0], [74.023201, 10.0], [78.957497, 18.0], [79.956001, 33.0], [88.039001, 20.0], [96.958702, 20.0], [96.968399, 51.0], [116.070396, 23.0], [123.044403, 25.0], [128.034302, 12.0], [130.086304, 36.0], [133.028305, 36.0], [135.044098, 479.0], [137.023499, 12.0], [151.0392, 113.0], [161.023499, 999.0], [179.034195, 251.0], [197.044907, 230.0], [215.001495, 211.0], [215.022202, 11.0], [230.996597, 189.0], [258.991608, 73.0], [359.077087, 30.0], [439.036285, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 452.1309 Da; putative annotation: N/A; putative formula: C19H28N6O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350222", "EXTRACTSCAN": "28683", "SCANS": "28683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-1b0acd0c829d259677b1"}, "peaks": [[50.673599, 11.0], [51.8158, 13.0], [55.8834, 14.0], [56.992401, 12.0], [57.413898, 13.0], [59.012501, 101.0], [62.699799, 12.0], [71.012398, 122.0], [75.1203, 14.0], [75.3927, 15.0], [76.4916, 13.0], [83.012299, 16.0], [85.028, 64.0], [86.174301, 14.0], [87.007103, 18.0], [89.023003, 191.0], [91.802299, 35.0], [95.012199, 50.0], [99.007401, 20.0], [101.023003, 147.0], [102.0765, 13.0], [108.020203, 76.0], [109.028099, 259.0], [113.022598, 76.0], [119.033798, 74.0], [123.007401, 28.0], [125.023102, 20.0], [131.033707, 16.0], [135.044403, 18.0], [143.034805, 17.0], [153.018097, 999.0], [161.044296, 31.0], [162.102005, 16.0], [179.055206, 67.0], [182.445694, 16.0], [221.065704, 44.0], [234.095795, 19.0], [300.040405, 17.0], [383.120605, 29.0], [388.744904, 16.0], [408.701813, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 162.1423 Da; putative annotation: N/A; putative formula: C12H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:1093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350223", "EXTRACTSCAN": "28684", "SCANS": "28684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k92-0903000000-154f5e95d147c8ad4c3f"}, "peaks": [[57.034801, 10.0], [71.014, 18.0], [85.0299, 19.0], [109.0298, 10.0], [119.050499, 17.0], [136.017502, 14.0], [138.033096, 14.0], [151.043106, 42.0], [151.077194, 941.0], [153.092896, 23.0], [163.040802, 24.0], [164.045395, 13.0], [165.046204, 19.0], [177.056793, 129.0], [179.1082, 17.0], [195.070496, 88.0], [195.1035, 999.0], [209.067795, 14.0], [210.070801, 18.0], [211.071899, 38.0], [237.078903, 11.0], [245.156006, 32.0], [311.202606, 14.0], [313.218506, 27.0], [339.198914, 41.0], [357.120605, 649.0], [357.204315, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-tridecanoyl-sn-glycero-3-phosphoethanolamine (delta mass: 57.9582 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_MINUS_NEG:scan:5124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350224", "EXTRACTSCAN": "28685", "SCANS": "28685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0090100000-8d049ac605e9287ea952"}, "peaks": [[78.959, 14.0], [140.0121, 12.0], [152.996399, 20.0], [196.037994, 16.0], [213.186005, 999.0], [214.048996, 20.0], [271.144196, 23.0], [271.2276, 21.0], [410.230988, 149.0], [468.189514, 51.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 325.8358 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.881000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096993_n:scan:105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350225", "EXTRACTSCAN": "28686", "SCANS": "28686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2b-9620000000-ee87d357f3adfa0320e4"}, "peaks": [[59.012199, 316.0], [59.165901, 99.0], [62.032101, 95.0], [71.012299, 314.0], [72.991501, 212.0], [73.028099, 575.0], [75.007103, 167.0], [78.957603, 312.0], [83.012497, 282.0], [83.782799, 111.0], [85.028099, 179.0], [87.0075, 131.0], [89.022797, 179.0], [92.926598, 208.0], [96.958702, 570.0], [99.324997, 113.0], [101.023201, 830.0], [103.001999, 135.0], [113.023003, 286.0], [116.859299, 105.0], [119.033997, 182.0], [145.012695, 999.0], [161.044403, 173.0], [202.284302, 104.0], [220.530502, 122.0], [260.875305, 540.0], [276.851013, 280.0], [318.838989, 113.0], [402.81189, 165.0], [440.839691, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 158.969 Da; putative annotation: N/A; putative formula: H-2N7O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_38_Col_FR_3h_5ul_ddms2:scan:3587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350226", "EXTRACTSCAN": "28687", "SCANS": "28687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gr-2910000000-a694e8ada26e0466aece"}, "peaks": [[51.133499, 55.0], [54.172901, 59.0], [59.012798, 163.0], [59.092701, 54.0], [67.323601, 56.0], [71.012703, 178.0], [81.883499, 58.0], [86.6371, 59.0], [89.023201, 85.0], [91.054001, 68.0], [93.387604, 76.0], [94.2164, 62.0], [94.958702, 58.0], [102.319801, 74.0], [104.660599, 58.0], [105.033501, 87.0], [107.049004, 357.0], [108.844398, 49.0], [110.228302, 51.0], [112.059196, 55.0], [113.023102, 70.0], [116.788696, 65.0], [134.036102, 590.0], [135.0439, 692.0], [149.561707, 65.0], [151.258896, 56.0], [159.371399, 63.0], [159.921707, 64.0], [162.031494, 68.0], [163.038895, 999.0], [164.065094, 63.0], [190.760605, 54.0], [194.078705, 107.0], [207.0289, 247.0], [217.302307, 174.0], [249.7892, 54.0], [259.614105, 64.0], [266.338989, 67.0], [277.861389, 55.0], [278.058014, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 610.3707 Da; putative annotation: N/A; putative formula: C38H50N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350227", "EXTRACTSCAN": "28688", "SCANS": "28688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6600302900-119ea8a70063a3f3cf43"}, "peaks": [[59.0126, 88.0], [60.945202, 11.0], [71.012604, 209.0], [72.991699, 13.0], [73.028198, 65.0], [83.012001, 11.0], [84.394302, 12.0], [85.028297, 70.0], [87.007301, 18.0], [89.023201, 132.0], [92.965302, 12.0], [95.012604, 16.0], [96.997902, 19.0], [99.007698, 34.0], [101.023201, 244.0], [103.039101, 18.0], [111.007896, 13.0], [113.023201, 134.0], [119.033699, 72.0], [143.0336, 29.0], [159.029099, 57.0], [161.044601, 100.0], [179.056, 17.0], [306.298798, 11.0], [342.985504, 10.0], [445.297089, 46.0], [463.307098, 303.0], [504.818115, 12.0], [512.17688, 11.0], [607.347229, 51.0], [625.361084, 160.0], [681.692078, 14.0], [771.418396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 162.0449 Da; putative annotation: N/A; putative formula: C6H11O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B1_Hilic_neg:scan:4743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350228", "EXTRACTSCAN": "28689", "SCANS": "28689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-0470211190-5e243e95540b705995c3"}, "peaks": [[87.008202, 128.0], [96.9608, 15.0], [113.0224, 33.0], [126.061798, 43.0], [138.055298, 81.0], [142.0513, 78.0], [143.033401, 27.0], [166.044098, 20.0], [166.054596, 355.0], [168.066895, 79.0], [170.053802, 90.0], [179.056595, 61.0], [244.078705, 24.0], [262.101807, 87.0], [272.06839, 19.0], [290.087097, 999.0], [290.100891, 254.0], [290.117401, 26.0], [345.973389, 71.0], [407.979095, 77.0], [408.144287, 232.0], [424.128815, 181.0], [424.1409, 16.0], [453.225494, 33.0], [509.993591, 52.0], [573.000488, 137.0], [573.039124, 18.0], [609.358826, 94.0], [655.189697, 137.0], [694.99707, 40.0], [715.236572, 164.0], [791.323425, 22.0], [793.447693, 86.0], [805.379089, 65.0], [817.282776, 197.0], [835.266296, 144.0], [835.291626, 332.0], [835.403687, 464.0], [835.448303, 475.0], [835.498108, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 76.0431 Da; putative annotation: N/A; putative formula: C5H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350229", "EXTRACTSCAN": "28690", "SCANS": "28690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-9680000000-789bdaec47df62edfba8"}, "peaks": [[52.3825, 46.0], [59.012798, 633.0], [59.0154, 54.0], [64.588203, 63.0], [68.593803, 52.0], [71.012802, 490.0], [71.364998, 54.0], [72.992401, 67.0], [73.028702, 244.0], [74.023804, 452.0], [75.027397, 59.0], [83.012901, 73.0], [85.028603, 267.0], [88.6698, 66.0], [89.023598, 170.0], [93.033699, 69.0], [94.028397, 53.0], [101.023399, 485.0], [104.033997, 128.0], [111.0439, 65.0], [112.039597, 71.0], [113.023903, 191.0], [121.028503, 83.0], [124.015701, 63.0], [125.023804, 283.0], [130.086395, 147.0], [149.023804, 92.0], [153.018402, 90.0], [157.098404, 62.0], [161.004105, 54.0], [168.066406, 84.0], [173.0923, 61.0], [197.129593, 246.0], [213.122101, 69.0], [215.102798, 88.0], [215.139893, 126.0], [220.691193, 157.0], [225.126007, 84.0], [241.119003, 999.0], [243.097702, 85.0], [243.190704, 133.0], [257.113892, 380.0], [287.108307, 103.0], [287.149506, 231.0], [287.181305, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,6-dimethylbenzoic acid (delta mass: 46.0419 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_B1:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350230", "EXTRACTSCAN": "28691", "SCANS": "28691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-3930000000-8dca4e3cb4e107b1d61b"}, "peaks": [[57.034, 57.0], [59.0131, 141.0], [63.688599, 93.0], [63.9132, 67.0], [65.981201, 63.0], [71.013199, 84.0], [71.049698, 114.0], [73.029297, 66.0], [87.393303, 74.0], [94.393204, 65.0], [95.049797, 91.0], [98.836998, 66.0], [99.044601, 99.0], [109.029503, 120.0], [137.024597, 102.0], [137.096893, 103.0], [139.112701, 115.0], [156.961807, 78.0], [163.040802, 81.0], [164.011505, 212.0], [165.0923, 165.0], [179.034698, 112.0], [181.071793, 113.0], [183.102707, 999.0], [196.025497, 78.0], [197.046097, 457.0], [207.047897, 120.0], [209.082901, 110.0], [227.055893, 150.0], [227.092499, 627.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 268.2922 Da; putative annotation: N/A; putative formula: C17H36N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_17NEG:scan:5594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350231", "EXTRACTSCAN": "28692", "SCANS": "28692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3821900000-696d0df62f51ab439d1d"}, "peaks": [[51.902, 11.0], [64.0998, 10.0], [71.014198, 25.0], [72.993401, 35.0], [73.029602, 12.0], [75.009102, 22.0], [78.781097, 11.0], [79.957901, 14.0], [82.992104, 10.0], [85.030197, 295.0], [87.846497, 12.0], [92.662498, 10.0], [95.014603, 111.0], [96.9608, 13.0], [101.025101, 25.0], [103.004402, 15.0], [113.025398, 714.0], [115.004204, 12.0], [127.4552, 10.0], [131.036102, 30.0], [133.778198, 10.0], [134.864105, 10.0], [157.0159, 15.0], [164.085495, 25.0], [167.664597, 11.0], [171.550598, 11.0], [175.018799, 14.0], [175.026596, 190.0], [179.146194, 57.0], [185.825897, 10.0], [193.037094, 34.0], [202.931702, 12.0], [213.524002, 10.0], [223.136398, 194.0], [267.126801, 141.0], [267.198914, 33.0], [271.122101, 11.0], [316.76001, 11.0], [355.013489, 12.0], [355.341492, 13.0], [381.319397, 37.0], [399.331207, 155.0], [403.099304, 12.0], [425.311005, 74.0], [437.226898, 11.0], [443.142303, 26.0], [443.234009, 217.0], [443.321198, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroquinic acid (delta mass: 132.021 Da; putative annotation: N/A; putative formula: C8H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:4083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350232", "EXTRACTSCAN": "28693", "SCANS": "28693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0955000000-ea71a4396637ce1bbdfd"}, "peaks": [[88.087196, 26.0], [100.209099, 23.0], [105.333603, 28.0], [109.028603, 83.0], [125.023903, 67.0], [132.211807, 34.0], [137.023804, 38.0], [138.823502, 31.0], [139.002701, 52.0], [141.018494, 81.0], [148.737, 55.0], [148.746902, 147.0], [148.766998, 55.0], [149.024002, 100.0], [153.007202, 43.0], [153.018402, 395.0], [154.997299, 35.0], [158.721298, 40.0], [161.023499, 45.0], [173.531998, 91.0], [173.550507, 129.0], [175.039001, 52.0], [183.029205, 53.0], [193.013, 53.0], [194.022003, 38.0], [199.039093, 60.0], [205.049698, 93.0], [215.070007, 46.0], [217.049805, 140.0], [218.082397, 45.0], [229.839005, 40.0], [231.029099, 169.0], [231.066498, 63.0], [235.059204, 39.0], [241.050293, 71.0], [259.060699, 174.0], [275.056702, 56.0], [277.070404, 121.0], [285.038513, 68.0], [303.049896, 999.0], [304.055908, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 180.0059 Da; putative annotation: N/A; putative formula: C8H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350233", "EXTRACTSCAN": "28694", "SCANS": "28694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1952000000-e62267557e10a9bc505b"}, "peaks": [[65.0028, 100.0], [68.454697, 52.0], [83.0131, 71.0], [87.574799, 42.0], [107.013199, 85.0], [125.023598, 385.0], [131.0495, 47.0], [135.044403, 86.0], [137.0233, 210.0], [149.024307, 57.0], [151.002899, 148.0], [159.044006, 59.0], [163.002899, 132.0], [165.018295, 101.0], [171.101105, 64.0], [173.534607, 364.0], [173.554092, 193.0], [175.039307, 69.0], [177.018707, 50.0], [177.054993, 54.0], [178.996094, 66.0], [199.038605, 70.0], [203.034805, 62.0], [217.049805, 51.0], [227.034393, 53.0], [243.027893, 73.0], [271.0242, 63.0], [289.034088, 999.0], [289.069, 43.0], [290.035706, 65.0], [315.0513, 111.0], [319.173798, 47.0], [326.819305, 52.0], [333.023285, 110.0], [333.06131, 81.0], [333.153687, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 94.0527 Da; putative annotation: N/A; putative formula: C5H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_blkLCMS_01:scan:3950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350234", "EXTRACTSCAN": "28695", "SCANS": "28695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2930000000-c79290fa6c6f972706f8"}, "peaks": [[50.9683, 48.0], [61.924, 55.0], [61.968102, 58.0], [65.0131, 168.0], [66.008301, 250.0], [66.390198, 52.0], [72.3647, 47.0], [82.039497, 90.0], [96.515602, 53.0], [106.039902, 999.0], [107.035103, 249.0], [107.042, 71.0], [112.422997, 62.0], [118.039803, 114.0], [121.050499, 81.0], [131.034897, 89.0], [132.055801, 103.0], [133.051804, 81.0], [145.0513, 159.0], [147.067093, 72.0], [155.840897, 65.0], [171.0672, 128.0], [172.0625, 126.0], [184.089294, 63.0], [186.078598, 87.0], [198.078506, 68.0], [211.073502, 77.0], [212.095306, 69.0], [213.087601, 83.0], [225.089905, 108.0], [240.769501, 63.0], [250.110107, 77.0], [251.105698, 75.0], [257.658386, 52.0], [264.364594, 61.0], [265.08429, 62.0], [278.117004, 64.0], [278.986694, 113.0], [292.132599, 151.0], [318.983704, 104.0], [319.143707, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 165.063 Da; putative annotation: N/A; putative formula: C2H3N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:5027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350235", "EXTRACTSCAN": "28696", "SCANS": "28696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mba-9400000000-c050d5c1a4c5a0acd0d2"}, "peaks": [[41.001099, 156.0], [43.0205, 134.0], [44.019001, 134.0], [45.0242, 134.0], [55.014702, 134.0], [59.010399, 999.0], [60.015499, 312.0], [60.751499, 134.0], [61.014702, 312.0], [61.986801, 134.0], [68.994698, 134.0], [71.008797, 780.0], [71.803299, 134.0], [72.015503, 156.0], [73.028, 780.0], [74.030602, 312.0], [75.032799, 156.0], [76.031898, 156.0], [81.031601, 312.0], [83.014603, 156.0], [85.028, 156.0], [86.0131, 156.0], [87.010498, 156.0], [89.023804, 468.0], [90.030403, 156.0], [90.7519, 134.0], [91.025299, 156.0], [92.033699, 156.0], [97.028801, 780.0], [98.029503, 312.0], [99.032501, 156.0], [101.022797, 780.0], [102.023903, 624.0], [103.034302, 156.0], [104.033798, 134.0], [113.027298, 468.0], [114.024498, 156.0], [115.026199, 156.0], [117.042603, 134.0], [119.033699, 312.0], [120.0355, 312.0], [125.025803, 156.0], [126.643303, 156.0], [161.042099, 134.0], [163.054703, 134.0], [181.055099, 134.0], [182.053101, 134.0], [222.074295, 134.0], [283.25061, 134.0], [284.270996, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-O-((2E,4E)-9-Carboxy-8-hydroxy-2,7-dimethylnona-2,4-dienoyl)-.beta.-D-glucopyranose (delta mass: 189.0437 Da; putative annotation: N/A; putative formula: C11H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "592.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D006d0:scan:1150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350236", "EXTRACTSCAN": "28697", "SCANS": "28697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052g-5950000000-a4f67845ec6820c73fc4"}, "peaks": [[59.012501, 844.0], [61.277901, 59.0], [69.551697, 64.0], [70.359596, 47.0], [71.012604, 66.0], [73.659302, 57.0], [75.363503, 53.0], [78.476601, 55.0], [87.007202, 71.0], [101.023003, 92.0], [113.023499, 132.0], [130.805801, 54.0], [144.044296, 530.0], [161.096497, 81.0], [177.873703, 55.0], [179.107193, 110.0], [181.085693, 94.0], [188.035294, 152.0], [197.117599, 999.0], [223.097702, 240.0], [241.107895, 712.0], [281.705505, 66.0], [283.119293, 172.0], [290.083893, 158.0], [298.054901, 60.0], [341.924805, 61.0], [510.808807, 64.0], [581.095276, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 5.4021 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S082:scan:35272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350237", "EXTRACTSCAN": "28698", "SCANS": "28698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-4d46f9ac5351337a00c4"}, "peaks": [[156.996307, 71.0], [172.968994, 50.0], [255.233398, 999.0], [256.088715, 153.0], [256.236603, 437.0], [259.101196, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 16.9521 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.954000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14338:scan:9035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350238", "EXTRACTSCAN": "28699", "SCANS": "28699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-4900000000-53ce17f0d39cbb612a42"}, "peaks": [[47.6236, 371.0], [73.980003, 68.0], [86.980797, 318.0], [99.925201, 288.0], [103.976501, 439.0], [112.570999, 136.0], [116.928398, 272.0], [119.430298, 68.0], [130.966095, 999.0], [146.959702, 227.0], [158.008301, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxy-5-methylbenzoic acid (delta mass: 23.9133 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.953000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048272TP24_3Lneg_P2A9_01_14357:scan:7396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350239", "EXTRACTSCAN": "28700", "SCANS": "28700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-2900000000-bb0e5e5c0034009c05a7"}, "peaks": [[49.034801, 16.0], [50.854301, 16.0], [54.444302, 16.0], [57.794601, 16.0], [64.164497, 16.0], [66.3741, 32.0], [72.883797, 16.0], [83.937302, 67.0], [84.929199, 89.0], [85.0299, 101.0], [86.954102, 71.0], [86.976303, 243.0], [87.241699, 34.0], [92.026299, 97.0], [94.971199, 16.0], [99.926003, 96.0], [100.932999, 149.0], [102.970497, 101.0], [112.000504, 96.0], [118.966698, 154.0], [119.163498, 34.0], [119.670403, 28.0], [120.007004, 25.0], [121.015503, 87.0], [129.936493, 299.0], [130.084702, 30.0], [130.280899, 19.0], [130.966003, 657.0], [131.026703, 53.0], [131.050201, 142.0], [131.075897, 39.0], [131.102798, 25.0], [131.181702, 27.0], [131.707703, 39.0], [132.021896, 16.0], [132.117401, 23.0], [133.0383, 85.0], [142.889496, 97.0], [146.961105, 999.0], [149.975601, 16.0], [156.366592, 16.0], [160.897095, 58.0], [174.018295, 119.0], [175.014297, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Threonic acid (delta mass: 120.0419 Da; putative annotation: N/A; putative formula: C4H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:1191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350240", "EXTRACTSCAN": "28701", "SCANS": "28701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100000000-e9415693c3c285915456"}, "peaks": [[58.810299, 11.0], [59.012798, 58.0], [71.012802, 54.0], [72.991997, 13.0], [75.007698, 999.0], [88.9869, 14.0], [89.0233, 97.0], [101.023399, 50.0], [113.023499, 29.0], [119.033997, 55.0], [158.950607, 17.0], [179.055298, 30.0], [201.940796, 11.0], [208.934006, 15.0], [209.065903, 20.0], [230.087997, 10.0], [242.422806, 12.0], [254.938293, 11.0], [255.070404, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: Fludioxonil-TP CGA 192155|2,2-difluoro-1,3-benzodioxole-4-carboxylic acid (delta mass: 28.1076 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B3_Apple_Apple1:scan:785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350241", "EXTRACTSCAN": "28702", "SCANS": "28702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9650000000-e25e9a947668621b225f"}, "peaks": [[57.034, 88.0], [59.013302, 236.0], [62.988098, 23.0], [71.0131, 40.0], [71.049599, 67.0], [72.992401, 30.0], [73.029503, 39.0], [83.050102, 81.0], [85.028801, 88.0], [87.0084, 45.0], [87.044601, 82.0], [91.018799, 999.0], [92.995598, 33.0], [97.029297, 34.0], [97.065804, 186.0], [99.044701, 32.0], [101.060799, 14.0], [109.0662, 106.0], [111.044899, 24.0], [111.081497, 27.0], [113.021004, 31.0], [113.060898, 14.0], [115.0401, 64.0], [123.082199, 59.0], [125.061203, 25.0], [127.0765, 29.0], [129.055893, 36.0], [135.0448, 92.0], [139.075607, 39.0], [141.091904, 160.0], [145.0504, 46.0], [149.096695, 77.0], [153.055801, 76.0], [157.010193, 176.0], [157.123901, 24.0], [167.072403, 54.0], [167.107193, 124.0], [169.087494, 25.0], [180.991104, 14.0], [182.953796, 28.0], [183.101807, 25.0], [185.082596, 66.0], [185.1185, 142.0], [201.001602, 86.0], [201.111893, 86.0], [211.098206, 61.0], [228.993607, 44.0], [229.029297, 50.0], [229.075607, 73.0], [229.108795, 889.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 238.0838 Da; putative annotation: N/A; putative formula: C12H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T3-2-E099_IR002__084:scan:1610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350242", "EXTRACTSCAN": "28703", "SCANS": "28703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i0-9410000000-ab4caaa159a55b183108"}, "peaks": [[59.0121, 787.0], [60.077499, 84.0], [61.986801, 104.0], [68.228203, 83.0], [71.0121, 999.0], [75.746803, 75.0], [75.809998, 107.0], [89.022797, 243.0], [99.007202, 131.0], [101.022598, 115.0], [125.022903, 606.0], [125.6679, 105.0], [138.030807, 171.0], [157.710999, 121.0], [191.054993, 116.0], [196.907593, 103.0], [200.722305, 107.0], [201.646606, 122.0], [261.561401, 106.0], [293.088593, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 174.0527 Da; putative annotation: Sedoheptulosan; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_30LM_BESC-331-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run68:scan:2691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350243", "EXTRACTSCAN": "28704", "SCANS": "28704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5809000000-8b2128dda215838d852f"}, "peaks": [[50.849602, 10.0], [54.054401, 12.0], [58.515099, 10.0], [59.013199, 43.0], [61.1544, 15.0], [69.654198, 13.0], [71.013397, 128.0], [73.028801, 65.0], [79.837196, 11.0], [83.013603, 35.0], [85.029198, 153.0], [87.008202, 14.0], [89.0243, 23.0], [89.332603, 12.0], [90.828102, 14.0], [91.312103, 12.0], [92.381897, 14.0], [92.771103, 13.0], [99.008598, 33.0], [101.024399, 289.0], [108.395103, 13.0], [108.431702, 16.0], [108.552696, 13.0], [110.531601, 12.0], [113.024399, 61.0], [119.049698, 12.0], [129.482101, 12.0], [140.709198, 12.0], [149.060593, 13.0], [152.170502, 10.0], [159.029602, 22.0], [161.0457, 123.0], [163.040497, 47.0], [175.060898, 179.0], [177.019699, 16.0], [186.084503, 15.0], [191.019501, 13.0], [191.055603, 59.0], [193.307999, 14.0], [193.549606, 14.0], [223.091705, 11.0], [233.045898, 24.0], [235.081696, 39.0], [277.035797, 18.0], [318.240814, 13.0], [318.279114, 13.0], [318.597412, 18.0], [319.754211, 17.0], [337.114197, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 192.0855 Da; putative annotation: N/A; putative formula: C5H12N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:2077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350244", "EXTRACTSCAN": "28705", "SCANS": "28705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0229000000-32b8e61453c9a524f28d"}, "peaks": [[59.012798, 55.0], [97.064598, 34.0], [108.020897, 32.0], [109.028397, 89.0], [112.984398, 36.0], [119.049202, 74.0], [123.044502, 58.0], [125.095901, 48.0], [135.0439, 33.0], [145.028595, 35.0], [151.039001, 43.0], [157.086807, 34.0], [159.044296, 138.0], [163.0392, 110.0], [173.059906, 50.0], [179.034698, 31.0], [193.049698, 39.0], [205.013199, 82.0], [227.143997, 40.0], [245.153793, 69.0], [249.185501, 35.0], [255.065994, 54.0], [267.102509, 30.0], [269.118805, 37.0], [269.154785, 58.0], [281.081909, 152.0], [282.087402, 33.0], [289.144989, 68.0], [293.176697, 51.0], [295.097687, 58.0], [296.104889, 81.0], [311.092407, 60.0], [311.129211, 40.0], [311.185486, 31.0], [312.079987, 30.0], [313.073608, 72.0], [313.10791, 33.0], [313.144592, 105.0], [313.181396, 31.0], [322.085205, 59.0], [325.071411, 221.0], [326.074493, 43.0], [337.165314, 55.0], [339.087189, 58.0], [339.182587, 35.0], [340.095215, 999.0], [341.098511, 234.0], [355.119202, 429.0], [355.172485, 75.0], [355.222412, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 120.9843 Da; putative annotation: N/A; putative formula: C2H5NOP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1410", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350245", "EXTRACTSCAN": "28706", "SCANS": "28706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9460000000-0f8c91b7b6b429c8cda9"}, "peaks": [[59.012699, 384.0], [60.0163, 78.0], [61.987202, 389.0], [71.012901, 486.0], [72.0159, 61.0], [87.577103, 74.0], [89.0233, 933.0], [90.026604, 469.0], [91.038803, 104.0], [114.054901, 744.0], [131.033798, 150.0], [132.037506, 153.0], [152.844193, 67.0], [163.059998, 102.0], [164.063995, 181.0], [198.123901, 191.0], [205.065704, 67.0], [224.023895, 153.0], [224.084503, 392.0], [240.019196, 71.0], [242.034103, 177.0], [269.212402, 208.0], [270.029602, 999.0], [270.098694, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 340.7974 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.906000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:4973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350246", "EXTRACTSCAN": "28707", "SCANS": "28707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1902000000-91b8e2a4df2bacee6303"}, "peaks": [[43.016602, 78.0], [59.013401, 34.0], [73.031303, 39.0], [81.029999, 39.0], [83.010399, 34.0], [87.006203, 39.0], [88.008003, 34.0], [89.023399, 117.0], [90.023399, 34.0], [92.157402, 34.0], [97.025703, 78.0], [99.004097, 34.0], [100.010696, 34.0], [101.0224, 196.0], [102.023499, 39.0], [111.002502, 34.0], [113.022301, 196.0], [113.952103, 34.0], [114.076599, 34.0], [114.258301, 34.0], [115.036301, 34.0], [117.017799, 39.0], [119.039299, 78.0], [133.052795, 39.0], [143.0327, 196.0], [144.041199, 78.0], [147.020004, 39.0], [159.025299, 117.0], [161.043198, 999.0], [162.048904, 117.0], [162.797501, 34.0], [171.008896, 39.0], [177.041504, 39.0], [179.055496, 658.0], [180.061096, 117.0], [189.045197, 78.0], [241.0056, 34.0], [263.077515, 156.0], [264.070007, 39.0], [281.077698, 39.0], [282.094086, 34.0], [306.088806, 34.0], [310.094788, 39.0], [315.054199, 39.0], [332.035095, 39.0], [333.060211, 591.0], [339.094086, 78.0], [340.132599, 39.0], [341.118286, 117.0], [342.120911, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2,3',4,5',6-pentol (delta mass: 204.0639 Da; putative annotation: N/A; putative formula: C9H16OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:4058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350247", "EXTRACTSCAN": "28708", "SCANS": "28708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-2970000000-9c4a4966564274bc5f01"}, "peaks": [[52.226002, 25.0], [53.102299, 24.0], [61.987099, 35.0], [72.243599, 28.0], [79.955803, 29.0], [81.0336, 28.0], [83.012703, 37.0], [92.926697, 43.0], [94.923897, 34.0], [96.958702, 222.0], [104.784401, 35.0], [110.974602, 143.0], [121.065002, 65.0], [123.044197, 83.0], [125.0233, 57.0], [145.065002, 104.0], [147.044098, 93.0], [149.023102, 35.0], [163.074707, 40.0], [165.054596, 91.0], [170.883301, 34.0], [188.047195, 110.0], [189.055099, 999.0], [190.058395, 103.0], [191.033905, 96.0], [201.4366, 29.0], [213.055405, 47.0], [219.877197, 31.0], [231.043198, 56.0], [231.066101, 875.0], [232.070007, 134.0], [233.045593, 58.0], [248.924301, 48.0], [257.045685, 53.0], [275.056885, 369.0], [302.898407, 38.0], [320.501709, 32.0], [390.819794, 94.0], [393.121307, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[1,7-bis(4-hydroxyphenyl)heptan-3-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 133.9526 Da; putative annotation: N/A; putative formula: H-2N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097149_n:scan:1275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350248", "EXTRACTSCAN": "28709", "SCANS": "28709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-9446330000-89d61b0b1c7d48665890"}, "peaks": [[55.0173, 33.0], [57.033001, 19.0], [59.012402, 371.0], [60.015598, 29.0], [69.032898, 19.0], [71.012398, 325.0], [72.015503, 42.0], [72.991501, 21.0], [73.028, 189.0], [74.031303, 23.0], [83.012398, 73.0], [85.028, 137.0], [85.999397, 17.0], [86.031197, 23.0], [87.007103, 30.0], [89.023003, 210.0], [90.0261, 26.0], [96.958504, 23.0], [97.028, 49.0], [99.007301, 100.0], [100.010399, 18.0], [101.023003, 338.0], [102.026398, 87.0], [103.027, 16.0], [111.0075, 36.0], [113.023102, 89.0], [114.026299, 21.0], [115.027802, 12.0], [115.038597, 35.0], [119.033501, 20.0], [123.0439, 14.0], [125.022903, 39.0], [129.0177, 17.0], [131.033798, 33.0], [138.969696, 15.0], [143.033707, 17.0], [149.044296, 12.0], [215.108002, 20.0], [233.065201, 19.0], [234.070206, 15.0], [299.137695, 14.0], [299.165405, 764.0], [300.168793, 999.0], [301.171814, 269.0], [461.219086, 102.0], [462.221985, 356.0], [463.225311, 180.0], [594.263977, 386.0], [595.182678, 15.0], [595.266724, 311.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 85.9261 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.917000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301312_JF_TARA_TREC_SPE_DOM_003_Z00_PPL_4_Neg:scan:3620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350249", "EXTRACTSCAN": "28710", "SCANS": "28710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2294000000-47c8889feb4b555d6ef5"}, "peaks": [[57.0336, 17.0], [59.012901, 29.0], [72.992302, 19.0], [78.917999, 131.0], [79.956398, 54.0], [80.915901, 220.0], [80.964203, 41.0], [96.959198, 127.0], [126.893303, 24.0], [126.904099, 590.0], [143.900208, 27.0], [191.071899, 32.0], [199.1707, 52.0], [216.915604, 252.0], [221.153, 62.0], [228.988205, 24.0], [240.988495, 35.0], [245.190201, 18.0], [260.872803, 22.0], [260.905609, 999.0], [260.9375, 31.0], [261.00061, 24.0], [261.913086, 31.0], [264.990814, 40.0], [276.990387, 30.0], [277.181, 25.0], [277.214508, 26.0], [278.916412, 344.0], [278.949005, 32.0], [278.985199, 69.0], [281.00119, 32.0], [288.900299, 162.0], [294.979095, 17.0], [297.154114, 194.0], [303.195801, 21.0], [304.895508, 122.0], [304.986115, 20.0], [316.984314, 32.0], [320.926605, 244.0], [321.171906, 22.0], [321.209106, 24.0], [321.243805, 21.0], [322.906189, 18.0], [327.091492, 17.0], [344.9758, 69.0], [364.916595, 421.0], [364.990601, 70.0], [365.06369, 32.0], [365.196411, 52.0], [365.240906, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tremulacin (delta mass: 202.0475 Da; putative annotation: N/A; putative formula: C8H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_85RM_GW-11047-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run806:scan:2346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350250", "EXTRACTSCAN": "28711", "SCANS": "28711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0800029000-ea571606d3dae8f65ce0"}, "peaks": [[83.050201, 55.0], [93.034599, 26.0], [109.029503, 86.0], [111.045197, 201.0], [121.029503, 385.0], [123.045197, 57.0], [137.024506, 136.0], [155.035095, 130.0], [173.045593, 39.0], [202.078796, 86.0], [405.119293, 29.0], [509.145386, 107.0], [527.155884, 155.0], [543.150818, 62.0], [553.134705, 14.0], [665.187073, 999.0], [683.197388, 54.0], [711.192688, 57.0], [729.195496, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 658.3225 Da; putative annotation: N/A; putative formula: C34H50N4O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.379000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-B-CC:scan:7094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350251", "EXTRACTSCAN": "28712", "SCANS": "28712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9100300000-32f99d8fd756d4d088ba"}, "peaks": [[59.012299, 999.0], [63.5494, 36.0], [65.755699, 32.0], [71.012398, 91.0], [71.1436, 31.0], [85.028, 62.0], [89.022598, 42.0], [92.107903, 79.0], [101.023102, 74.0], [113.022903, 100.0], [120.409203, 36.0], [161.045105, 52.0], [277.165314, 81.0], [299.496002, 38.0], [455.316315, 63.0], [499.307098, 502.0], [556.182678, 41.0], [653.90802, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Benzoyloxy)-2-hydroxypropyl .beta.-D-glucopyranosiduronic acid (delta mass: 42.0118 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:QC_mix_NEG_3:scan:2043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350252", "EXTRACTSCAN": "28713", "SCANS": "28713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-2590000000-12dda108a137fe43cc50"}, "peaks": [[59.014099, 104.0], [71.014198, 66.0], [72.993896, 50.0], [85.029999, 127.0], [87.729599, 48.0], [95.014397, 57.0], [113.025002, 261.0], [119.051003, 172.0], [145.030197, 125.0], [163.040604, 395.0], [168.867706, 54.0], [234.528793, 48.0], [235.702103, 56.0], [249.062302, 278.0], [267.039001, 86.0], [267.073395, 999.0], [287.056091, 68.0], [413.109894, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorin (delta mass: 98.0366 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.mo._1-F,2_01_16839:scan:578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350253", "EXTRACTSCAN": "28714", "SCANS": "28714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c00-1591000000-c7b668964639452bf9fe"}, "peaks": [[61.809502, 122.0], [62.211899, 109.0], [70.542198, 168.0], [72.920799, 118.0], [74.684502, 134.0], [90.697403, 147.0], [91.161499, 134.0], [101.022003, 189.0], [104.3162, 109.0], [113.028198, 118.0], [115.043297, 164.0], [124.691902, 113.0], [135.047394, 134.0], [149.025299, 193.0], [150.771606, 155.0], [150.991806, 109.0], [152.009796, 176.0], [156.730499, 155.0], [161.246704, 126.0], [164.050003, 441.0], [165.040298, 172.0], [167.038895, 180.0], [179.069397, 201.0], [179.937607, 118.0], [181.052399, 319.0], [193.015396, 122.0], [198.178101, 118.0], [202.058105, 130.0], [203.100998, 122.0], [208.037506, 814.0], [209.036804, 529.0], [211.0616, 634.0], [212.1604, 197.0], [221.125504, 172.0], [222.944, 160.0], [223.057999, 999.0], [224.064407, 311.0], [225.063293, 168.0], [226.067001, 164.0], [231.106003, 185.0], [251.060501, 160.0], [268.124512, 134.0], [279.810303, 160.0], [297.387512, 126.0], [307.122711, 109.0], [336.028198, 109.0], [353.043793, 113.0], [366.12561, 134.0], [368.145294, 122.0], [369.30191, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-.alpha.-Aminopimelic acid (delta mass: 95.074 Da; putative annotation: N/A; putative formula: C6H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:10_b2t1__double_KO:scan:1441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350254", "EXTRACTSCAN": "28715", "SCANS": "28715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-618ac47214c548030278"}, "peaks": [[98.023598, 89.0], [112.075699, 142.0], [127.086502, 17.0], [129.055099, 12.0], [129.102798, 23.0], [130.086502, 26.0], [138.055206, 10.0], [148.669098, 11.0], [155.081696, 10.0], [169.134995, 15.0], [178.166199, 11.0], [207.151001, 20.0], [208.134293, 13.0], [223.145599, 62.0], [225.104095, 20.0], [225.161606, 25.0], [251.140106, 999.0], [269.150208, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 337.0411 Da; putative annotation: N/A; putative formula: C11H19N3OS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089018:C12_1_neg_biol_dd:scan:3223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350255", "EXTRACTSCAN": "28716", "SCANS": "28716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-3940000000-b8f1a420efb686775658"}, "peaks": [[51.7122, 34.0], [54.1134, 42.0], [58.029701, 57.0], [69.742203, 33.0], [74.007004, 39.0], [74.024803, 183.0], [75.449699, 41.0], [78.959, 48.0], [82.029701, 65.0], [86.024696, 98.0], [97.040802, 61.0], [99.056297, 214.0], [105.996803, 47.0], [109.040703, 56.0], [110.621201, 35.0], [123.349197, 43.0], [128.030106, 73.0], [128.0354, 901.0], [143.046204, 999.0], [146.046005, 65.0], [147.900497, 40.0], [153.066696, 39.0], [155.698593, 42.0], [155.943695, 42.0], [167.046097, 54.0], [179.046204, 224.0], [197.056595, 60.0], [200.716202, 39.0], [203.049393, 37.0], [210.088898, 208.0], [228.124893, 34.0], [254.078003, 248.0], [272.089111, 650.0], [304.060699, 131.0], [306.075592, 62.0], [338.047302, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 96.0211 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22PLUS_NEG:scan:4541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350256", "EXTRACTSCAN": "28717", "SCANS": "28717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-0920000000-80293430bd3d19e998e3"}, "peaks": [[51.537998, 23.0], [55.6595, 21.0], [57.126099, 21.0], [63.559601, 21.0], [66.8582, 22.0], [87.008598, 52.0], [93.0345, 86.0], [95.013702, 23.0], [101.0811, 21.0], [107.050102, 26.0], [109.0298, 136.0], [112.985199, 27.0], [115.055397, 47.0], [117.035301, 21.0], [119.0504, 58.0], [121.029297, 64.0], [131.050507, 61.0], [131.129593, 22.0], [132.868195, 26.0], [133.065903, 193.0], [135.045593, 93.0], [136.932297, 90.0], [137.024597, 101.0], [143.049896, 166.0], [145.017502, 13.0], [145.029495, 763.0], [145.066101, 56.0], [146.037903, 33.0], [147.044998, 51.0], [149.061005, 22.0], [159.0457, 152.0], [160.017303, 51.0], [161.024597, 91.0], [161.060806, 538.0], [162.032303, 56.0], [163.040207, 999.0], [164.926697, 125.0], [171.045197, 479.0], [173.024399, 35.0], [174.032898, 29.0], [177.055405, 58.0], [187.040207, 157.0], [189.055695, 814.0], [190.026993, 25.0], [205.0504, 89.0], [215.035004, 311.0], [233.045502, 954.0], [233.153397, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 1100.7728 Da; putative annotation: N/A; putative formula: C61H100N10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1279.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22PLUS_NEG:scan:5862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350257", "EXTRACTSCAN": "28718", "SCANS": "28718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-2200900000-40bdd4b784d20b60d6a7"}, "peaks": [[51.038799, 49.0], [59.013901, 95.0], [59.196499, 17.0], [71.013603, 162.0], [89.024399, 291.0], [97.066299, 22.0], [101.024399, 112.0], [113.024803, 104.0], [118.312798, 17.0], [119.035202, 145.0], [137.727707, 17.0], [179.056595, 58.0], [253.217499, 29.0], [276.938812, 18.0], [311.168213, 68.0], [397.3479, 26.0], [415.286713, 40.0], [415.35791, 999.0], [459.265015, 30.0], [459.347809, 884.0], [595.648682, 21.0], [639.40918, 126.0], [700.820129, 19.0], [728.599426, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 176.0684 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_1:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350258", "EXTRACTSCAN": "28719", "SCANS": "28719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8922000000-6fa1b67afbf10b7cfeeb"}, "peaks": [[54.551601, 33.0], [57.033501, 51.0], [59.012798, 450.0], [68.799004, 35.0], [71.012802, 186.0], [72.992203, 47.0], [73.0289, 111.0], [78.958099, 74.0], [80.402496, 41.0], [83.0131, 87.0], [85.028503, 329.0], [87.007698, 68.0], [89.023399, 73.0], [95.013, 58.0], [97.028702, 129.0], [99.007797, 53.0], [99.044197, 65.0], [101.023399, 188.0], [103.0392, 130.0], [109.028999, 53.0], [111.019302, 68.0], [113.023499, 999.0], [115.039398, 54.0], [124.040604, 48.0], [125.023499, 52.0], [127.039497, 48.0], [130.215698, 45.0], [134.413498, 53.0], [143.0345, 102.0], [155.467896, 43.0], [160.843506, 38.0], [163.061203, 80.0], [213.257996, 47.0], [217.070007, 47.0], [219.0215, 289.0], [221.564697, 39.0], [271.081299, 41.0], [295.12381, 82.0], [303.104706, 48.0], [303.1492, 102.0], [307.103912, 42.0], [339.122803, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABITOL (delta mass: 520.2603 Da; putative annotation: N/A; putative formula: C29H37N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_14RF21474_NEG:scan:976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350259", "EXTRACTSCAN": "28720", "SCANS": "28720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9401008000-f6f303b1ecbb4d7f4127"}, "peaks": [[50.228199, 91.0], [52.203602, 87.0], [59.0126, 216.0], [61.0672, 90.0], [68.4179, 205.0], [68.4217, 188.0], [71.012604, 379.0], [84.837196, 99.0], [89.0233, 258.0], [93.046898, 88.0], [101.023201, 286.0], [113.023499, 169.0], [151.060501, 116.0], [156.645599, 98.0], [183.521194, 86.0], [190.533295, 99.0], [325.543304, 110.0], [333.859497, 106.0], [363.617798, 113.0], [592.01709, 99.0], [625.386902, 686.0], [671.31488, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 5.0452 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S3_W1:scan:2965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350260", "EXTRACTSCAN": "28721", "SCANS": "28721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4930000000-549db095e621761fa3be"}, "peaks": [[78.9589, 623.0], [96.969101, 136.0], [111.019096, 999.0], [120.969002, 118.0], [127.053703, 14.0], [150.988007, 30.0], [158.924393, 72.0], [174.980103, 74.0], [192.989105, 222.0], [210.999893, 509.0], [254.951401, 31.0], [272.958191, 42.0], [280.017395, 10.0], [290.971191, 64.0], [305.019104, 79.0], [314.135986, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 50.1973 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:11833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350261", "EXTRACTSCAN": "28722", "SCANS": "28722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9810140000-0ac2fb16694c4bd01fa3"}, "peaks": [[52.124901, 120.0], [53.52, 165.0], [56.069599, 125.0], [56.9981, 155.0], [59.013199, 521.0], [61.7099, 132.0], [67.204399, 142.0], [71.013397, 999.0], [73.029099, 358.0], [83.013496, 248.0], [83.2379, 151.0], [85.029297, 406.0], [89.0243, 288.0], [91.1287, 182.0], [101.024399, 951.0], [113.024399, 386.0], [117.2873, 162.0], [119.061096, 164.0], [119.136101, 179.0], [119.827003, 153.0], [121.774696, 156.0], [125.024696, 183.0], [125.984299, 178.0], [141.180893, 186.0], [169.014206, 432.0], [175.457001, 162.0], [193.489502, 163.0], [193.530594, 185.0], [198.930099, 195.0], [210.430603, 168.0], [220.883301, 163.0], [228.372192, 172.0], [283.852386, 188.0], [345.30011, 286.0], [413.388, 186.0], [469.259399, 206.0], [475.885101, 202.0], [507.354614, 921.0], [508.355988, 359.0], [511.361908, 203.0], [532.020081, 178.0], [541.534424, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 134.0364 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350262", "EXTRACTSCAN": "28723", "SCANS": "28723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0900000000-723866237fcfcabbb64d"}, "peaks": [[72.991699, 150.0], [91.801003, 29.0], [109.028198, 46.0], [123.043701, 66.0], [132.020493, 35.0], [133.028198, 120.0], [134.036194, 34.0], [135.043793, 999.0], [136.047104, 30.0], [137.022903, 23.0], [145.028305, 33.0], [147.043793, 20.0], [151.038803, 80.0], [159.044098, 18.0], [160.015396, 190.0], [161.023193, 620.0], [162.026993, 18.0], [173.023102, 14.0], [177.018494, 26.0], [178.026001, 32.0], [179.033905, 238.0], [180.037598, 15.0], [197.044495, 219.0], [211.039795, 28.0], [211.075302, 46.0], [221.044907, 16.0], [251.071396, 24.0], [255.029297, 20.0], [255.066299, 34.0], [295.060211, 96.0], [313.035889, 13.0], [331.081787, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01061 Shikimic acid (delta mass: 70.0762 Da; putative annotation: N/A; putative formula: C5H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C3_Hilic_neg:scan:2175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350263", "EXTRACTSCAN": "28724", "SCANS": "28724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-2920000000-0b3c8406930b20a26866"}, "peaks": [[61.987499, 603.0], [65.013702, 133.0], [65.997299, 98.0], [81.0466, 96.0], [82.037498, 75.0], [89.010597, 105.0], [91.027, 134.0], [97.025597, 72.0], [106.037598, 90.0], [109.039101, 81.0], [110.0383, 117.0], [120.014, 149.0], [121.043098, 75.0], [123.031898, 75.0], [125.100304, 103.0], [131.019806, 67.0], [132.019501, 89.0], [132.053299, 139.0], [133.025406, 112.0], [133.042007, 300.0], [134.033905, 78.0], [135.014099, 68.0], [135.070206, 68.0], [142.032104, 110.0], [143.041199, 104.0], [145.027206, 152.0], [145.039505, 76.0], [146.068802, 181.0], [147.051193, 94.0], [148.051498, 71.0], [154.949493, 121.0], [157.051407, 109.0], [158.024506, 85.0], [158.043396, 158.0], [159.019897, 73.0], [161.028397, 68.0], [162.049698, 99.0], [163.113998, 87.0], [170.054306, 76.0], [172.048203, 114.0], [173.038895, 127.0], [174.033096, 77.0], [181.123505, 248.0], [183.141006, 79.0], [186.029999, 66.0], [186.053497, 66.0], [188.053696, 106.0], [199.132996, 198.0], [207.101395, 999.0], [225.110596, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate (delta mass: 26.9715 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:1547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350264", "EXTRACTSCAN": "28725", "SCANS": "28725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9410000000-be29a8f03ddf67c11b77"}, "peaks": [[79.957603, 999.0], [80.965401, 480.0], [98.931602, 83.0], [116.025902, 89.0], [128.942307, 289.0], [139.991394, 108.0], [152.002396, 87.0], [152.035904, 61.0], [155.986694, 74.0], [196.026199, 66.0], [212.002701, 63.0], [224.029495, 95.0], [225.010605, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 302.1161 Da; putative annotation: N/A; putative formula: C10H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350265", "EXTRACTSCAN": "28726", "SCANS": "28726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-7900200000-3a60802be72d92a771d2"}, "peaks": [[57.0336, 211.0], [59.012798, 444.0], [69.0336, 182.0], [71.012604, 300.0], [72.991997, 459.0], [73.028397, 378.0], [75.007599, 226.0], [83.012901, 162.0], [83.049103, 153.0], [85.028397, 311.0], [87.007797, 389.0], [87.043701, 147.0], [97.028702, 191.0], [99.043999, 254.0], [100.745102, 127.0], [101.023499, 157.0], [109.028702, 176.0], [109.065201, 126.0], [111.008003, 142.0], [111.043999, 232.0], [113.022903, 172.0], [115.919601, 143.0], [116.927597, 404.0], [123.044296, 159.0], [124.039398, 141.0], [125.059502, 134.0], [127.039703, 173.0], [133.064804, 148.0], [137.059601, 231.0], [147.081604, 139.0], [150.054993, 137.0], [151.039093, 166.0], [159.080093, 172.0], [160.840698, 154.0], [162.396606, 139.0], [163.039307, 128.0], [163.075302, 177.0], [173.061295, 126.0], [175.0755, 127.0], [189.0914, 197.0], [191.070801, 176.0], [193.086899, 126.0], [225.952698, 200.0], [231.1026, 159.0], [301.111206, 172.0], [303.156891, 131.0], [433.160706, 134.0], [451.188812, 129.0], [460.660004, 136.0], [495.184998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-4-hydroxy-3-methoxy-benzoate (delta mass: 43.0082 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:26_st2a_1h:scan:3873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350266", "EXTRACTSCAN": "28727", "SCANS": "28727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w91-1900000000-9a79413d46056b98d6c7"}, "peaks": [[59.012798, 46.0], [65.002098, 40.0], [71.012802, 27.0], [89.023201, 27.0], [89.038498, 22.0], [91.054398, 14.0], [93.033401, 328.0], [94.036697, 115.0], [95.037804, 60.0], [95.0401, 62.0], [104.025703, 13.0], [117.0336, 22.0], [118.036797, 13.0], [119.048897, 17.0], [121.028198, 712.0], [122.031799, 324.0], [123.0327, 342.0], [123.035202, 144.0], [132.020706, 26.0], [134.035904, 16.0], [135.044098, 72.0], [136.047195, 33.0], [137.022995, 16.0], [137.048203, 21.0], [137.051102, 19.0], [147.044403, 41.0], [149.023407, 851.0], [149.048004, 27.0], [149.051193, 18.0], [150.026596, 496.0], [151.027405, 999.0], [152.010605, 32.0], [153.013596, 22.0], [154.014206, 43.0], [163.038696, 61.0], [164.046997, 436.0], [165.018204, 14.0], [165.043198, 47.0], [165.050095, 215.0], [166.021393, 24.0], [166.051498, 592.0], [167.021896, 48.0], [169.049896, 18.0], [171.054306, 14.0], [179.070007, 32.0], [181.074097, 62.0], [194.016495, 88.0], [195.018097, 402.0], [209.0401, 54.0], [210.041794, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 113.1283 Da; putative annotation: N/A; putative formula: C6H15N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_A8_172:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350267", "EXTRACTSCAN": "28728", "SCANS": "28728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9410000000-027082aebc04f609654e"}, "peaks": [[55.017899, 114.0], [56.021301, 47.0], [57.033699, 54.0], [58.0051, 13.0], [58.036999, 26.0], [59.012901, 999.0], [59.015999, 20.0], [60.0163, 166.0], [71.013, 521.0], [72.016403, 128.0], [72.992302, 34.0], [73.028702, 309.0], [74.031998, 77.0], [83.013199, 163.0], [84.016602, 68.0], [85.0289, 348.0], [86.000298, 35.0], [86.032204, 117.0], [87.003601, 14.0], [87.008301, 34.0], [89.023804, 124.0], [90.0271, 26.0], [95.013603, 25.0], [96.017197, 12.0], [99.0084, 100.0], [100.011803, 37.0], [101.024101, 929.0], [101.031197, 20.0], [102.027397, 386.0], [113.0242, 191.0], [114.027603, 108.0], [119.034698, 35.0], [119.295097, 11.0], [120.038101, 20.0], [125.023399, 14.0], [127.1129, 13.0], [142.488602, 13.0], [143.034698, 16.0], [159.030701, 13.0], [160.033096, 14.0], [161.045303, 58.0], [162.048798, 36.0], [200.137604, 23.0], [207.524094, 10.0], [214.1828, 10.0], [292.184814, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 3,4-dihydroxybenzoate (delta mass: 43.989 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_HEG14_Lo.pe._1-C,3_01_16820:scan:594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350268", "EXTRACTSCAN": "28729", "SCANS": "28729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000000-f75d81f6eac7096a053a"}, "peaks": [[49.477299, 131.0], [54.967999, 61.0], [63.591099, 53.0], [66.497398, 96.0], [74.709099, 93.0], [94.033501, 91.0], [106.353302, 80.0], [108.0215, 427.0], [112.559601, 107.0], [115.848801, 120.0], [121.029404, 107.0], [121.235397, 59.0], [123.0494, 96.0], [135.007904, 69.0], [140.792999, 72.0], [151.876999, 75.0], [152.011398, 999.0], [152.768799, 107.0], [153.013199, 166.0], [156.862595, 91.0], [167.037796, 171.0], [171.088104, 59.0], [195.998993, 85.0], [197.001297, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 646.4761 Da; putative annotation: N/A; putative formula: C31H58N12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.538000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D6_499:scan:1725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350269", "EXTRACTSCAN": "28730", "SCANS": "28730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-9100060000-2139d907ab0b9c28faac"}, "peaks": [[59.013302, 197.0], [63.0359, 50.0], [69.363701, 25.0], [71.013298, 146.0], [73.028999, 57.0], [75.0084, 729.0], [81.877502, 23.0], [85.028999, 60.0], [89.023804, 39.0], [89.707901, 23.0], [93.422997, 25.0], [94.905296, 26.0], [99.008698, 32.0], [101.0242, 98.0], [113.024101, 76.0], [125.024399, 30.0], [159.029495, 40.0], [219.051407, 56.0], [228.5737, 32.0], [513.345825, 31.0], [567.301697, 999.0], [755.780579, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 746.4498 Da; putative annotation: N/A; putative formula: C41H54N12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "925.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:4049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350270", "EXTRACTSCAN": "28731", "SCANS": "28731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5491000000-ef44b1b9b1522777f074"}, "peaks": [[54.2631, 50.0], [59.014301, 205.0], [71.014198, 673.0], [73.029999, 54.0], [81.647202, 52.0], [85.719902, 59.0], [87.009102, 61.0], [89.024803, 293.0], [97.030403, 74.0], [101.024902, 212.0], [109.066597, 162.0], [113.0252, 121.0], [114.220802, 50.0], [119.035301, 89.0], [125.025398, 99.0], [132.769302, 51.0], [162.356796, 58.0], [163.113495, 132.0], [171.103607, 175.0], [179.058197, 78.0], [201.114197, 168.0], [207.103897, 632.0], [223.091293, 56.0], [225.114502, 410.0], [235.082794, 86.0], [255.234406, 999.0], [354.325592, 57.0], [397.137909, 398.0], [415.144714, 89.0], [534.765381, 58.0], [623.258789, 128.0], [861.491577, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 623.5139 Da; putative annotation: N/A; putative formula: C38H65N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "802.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098379_n:scan:2765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350271", "EXTRACTSCAN": "28732", "SCANS": "28732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-9500000000-4e87dbd9d0085029d6d5"}, "peaks": [[56.000999, 121.0], [59.012402, 662.0], [66.029701, 91.0], [66.404999, 86.0], [66.797203, 90.0], [71.012199, 369.0], [83.908699, 106.0], [86.9077, 122.0], [88.309601, 111.0], [89.023003, 999.0], [90.262703, 115.0], [93.476799, 131.0], [99.261703, 119.0], [101.022903, 496.0], [112.984001, 318.0], [113.023102, 253.0], [119.033699, 370.0], [136.881104, 117.0], [142.319397, 108.0], [146.686493, 111.0], [161.044907, 172.0], [221.781006, 134.0], [253.253296, 144.0], [401.112915, 119.0], [474.357605, 119.0], [529.352295, 133.0], [583.505981, 128.0], [630.516479, 131.0], [756.562927, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(16:1_18:1) - (2-aminoethoxy)[3-[hexadec-9-enoyloxy]-2-[octadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 684.22 Da; putative annotation: N/A; putative formula: C30H40N2O14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1398.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2ab_neg:scan:10961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350272", "EXTRACTSCAN": "28733", "SCANS": "28733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-0840e5e63b1a5f2ce6a8"}, "peaks": [[140.010498, 23.0], [196.036301, 18.0], [253.215393, 999.0], [255.2314, 108.0], [279.230713, 41.0], [281.246399, 369.0], [281.277496, 14.0], [460.285492, 11.0], [478.29071, 71.0], [714.502625, 145.0], [1398.834106, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methoxycinnamic acid (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_neg_02416:scan:4043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350273", "EXTRACTSCAN": "28734", "SCANS": "28734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0920000000-32e790ddafda2580339d"}, "peaks": [[55.018398, 25.0], [57.0341, 13.0], [59.013401, 12.0], [131.050095, 67.0], [133.065796, 999.0], [135.081406, 23.0], [137.060593, 11.0], [149.060699, 40.0], [149.097107, 13.0], [151.040207, 17.0], [159.045197, 102.0], [159.081604, 19.0], [163.076904, 11.0], [177.019104, 23.0], [177.030594, 13.0], [177.055603, 134.0], [177.064804, 10.0], [177.074905, 11.0], [177.092102, 84.0], [177.128403, 36.0], [179.071198, 16.0], [179.107605, 11.0], [191.0345, 14.0], [193.050201, 18.0], [203.034698, 26.0], [203.071198, 18.0], [203.107697, 18.0], [206.022095, 34.0], [221.009094, 17.0], [221.030807, 11.0], [221.032593, 13.0], [221.045395, 100.0], [221.057007, 21.0], [221.081894, 104.0], [221.093094, 14.0], [221.118607, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 471.4812 Da; putative annotation: N/A; putative formula: C33H61N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "814.606000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:6152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350274", "EXTRACTSCAN": "28735", "SCANS": "28735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0970-9630110000-cc18b223119d3f0f491a"}, "peaks": [[59.012798, 887.0], [59.0159, 112.0], [68.994698, 656.0], [71.012802, 506.0], [84.007896, 68.0], [87.007797, 62.0], [89.0233, 757.0], [101.023399, 392.0], [112.984596, 999.0], [113.023102, 211.0], [119.034203, 362.0], [138.2845, 74.0], [149.044403, 72.0], [182.596497, 55.0], [201.672104, 57.0], [226.026001, 84.0], [239.237106, 128.0], [258.82309, 73.0], [272.033112, 606.0], [273.035187, 103.0], [303.28891, 176.0], [325.112, 86.0], [461.438599, 378.0], [462.438385, 113.0], [535.150879, 62.0], [535.644287, 60.0], [588.53302, 215.0], [589.535217, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 44.1452 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094429:LCMS_PRSFA_161_H3_DD_Neg:scan:2605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350275", "EXTRACTSCAN": "28736", "SCANS": "28736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019000000-71e8aaab1d0192cd1fd2"}, "peaks": [[213.093506, 10.0], [267.233185, 25.0], [269.1716, 14.0], [273.108398, 11.0], [281.303802, 14.0], [283.225189, 19.0], [293.423615, 15.0], [295.308899, 98.0], [297.281189, 12.0], [299.148499, 19.0], [303.195709, 18.0], [307.373596, 26.0], [309.334015, 94.0], [311.278687, 112.0], [313.370789, 33.0], [317.351196, 15.0], [323.342499, 79.0], [324.332092, 13.0], [325.328186, 104.0], [327.167114, 113.0], [333.306793, 14.0], [335.287689, 60.0], [339.345215, 54.0], [341.38031, 21.0], [343.22229, 19.0], [351.311005, 47.0], [353.326294, 999.0], [355.273499, 17.0], [356.113403, 12.0], [371.233887, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 86.4286 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S067:scan:13195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350276", "EXTRACTSCAN": "28737", "SCANS": "28737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0960000000-b6ea18be26705e6ce29c"}, "peaks": [[113.023804, 279.0], [117.019997, 33.0], [117.031097, 57.0], [119.049202, 999.0], [120.052498, 104.0], [175.022903, 188.0], [203.076508, 58.0], [222.052795, 30.0], [234.9897, 63.0], [283.156403, 136.0], [285.172394, 69.0], [286.077393, 360.0], [287.019989, 60.0], [287.032288, 43.0], [287.077789, 86.0], [287.100189, 77.0], [287.149597, 69.0], [289.164215, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 513.369 Da; putative annotation: N/A; putative formula: C30H43N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.414000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096992_n:scan:2155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350277", "EXTRACTSCAN": "28738", "SCANS": "28738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9517001000-abcb03da9582a88bc3eb"}, "peaks": [[50.494202, 65.0], [51.434502, 65.0], [55.311901, 70.0], [57.362801, 58.0], [59.012501, 808.0], [60.576099, 64.0], [63.504101, 74.0], [65.038101, 94.0], [68.256699, 67.0], [71.012398, 559.0], [71.500801, 60.0], [89.023102, 999.0], [93.033302, 119.0], [101.023003, 586.0], [113.023102, 300.0], [119.033798, 477.0], [125.096001, 220.0], [131.034103, 86.0], [139.155197, 76.0], [144.153503, 74.0], [150.484604, 68.0], [187.097, 122.0], [221.118103, 113.0], [253.255295, 115.0], [298.2771, 147.0], [339.19931, 375.0], [340.202698, 585.0], [341.199188, 984.0], [342.200592, 538.0], [354.304596, 91.0], [436.346313, 154.0], [454.355591, 159.0], [535.193481, 94.0], [540.63678, 88.0], [616.409912, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl orsellincarboxylate (delta mass: 74.037 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:2507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350278", "EXTRACTSCAN": "28739", "SCANS": "28739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-2960000000-13b136b1b1e3efe5395c"}, "peaks": [[57.033199, 82.0], [59.012501, 48.0], [59.542198, 23.0], [67.017601, 147.0], [69.033401, 28.0], [70.120598, 59.0], [75.007401, 81.0], [79.017601, 38.0], [83.049004, 30.0], [91.0177, 58.0], [91.0541, 60.0], [96.781303, 28.0], [99.0439, 98.0], [103.413002, 24.0], [108.020699, 28.0], [109.028801, 37.0], [109.065002, 28.0], [119.048897, 188.0], [122.035301, 36.0], [123.043602, 62.0], [137.022598, 26.0], [137.059296, 73.0], [147.044098, 349.0], [149.023102, 108.0], [149.095703, 47.0], [151.075195, 23.0], [163.038895, 61.0], [164.0466, 42.0], [171.583405, 26.0], [171.662292, 27.0], [179.070404, 999.0], [184.875397, 77.0], [193.121994, 30.0], [195.099396, 40.0], [197.060303, 31.0], [202.886902, 49.0], [211.096695, 105.0], [211.133102, 49.0], [219.845505, 336.0], [223.061005, 25.0], [237.112503, 102.0], [240.064697, 81.0], [255.048401, 35.0], [255.068604, 29.0], [255.088303, 701.0], [255.123093, 169.0], [255.1586, 42.0], [255.232605, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 156.059 Da; putative annotation: N/A; putative formula: C4H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350279", "EXTRACTSCAN": "28740", "SCANS": "28740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-1649000000-a20d054b24b23a3f1162"}, "peaks": [[59.014, 335.0], [70.009697, 42.0], [74.954498, 49.0], [102.949402, 468.0], [118.944504, 120.0], [123.119301, 39.0], [130.890198, 111.0], [135.046707, 100.0], [141.005493, 54.0], [146.938599, 510.0], [174.880402, 325.0], [179.036102, 141.0], [184.400604, 46.0], [190.930603, 87.0], [191.056503, 105.0], [218.869904, 138.0], [236.880798, 107.0], [251.072495, 67.0], [262.061096, 55.0], [263.074188, 131.0], [264.077087, 73.0], [278.097992, 55.0], [279.066711, 501.0], [286.922302, 51.0], [294.092499, 262.0], [295.061188, 136.0], [307.063904, 114.0], [310.082703, 67.0], [321.076813, 62.0], [322.085114, 327.0], [323.056396, 832.0], [338.080292, 999.0], [353.099304, 577.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzaldehyde (delta mass: 11.0082 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "148.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B3_Hilic_neg:scan:8295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350280", "EXTRACTSCAN": "28741", "SCANS": "28741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-9800000000-0a9f619171de16c9d7c7"}, "peaks": [[61.987801, 60.0], [64.005898, 135.0], [64.018501, 61.0], [65.013901, 679.0], [65.9981, 773.0], [66.010399, 131.0], [66.034103, 37.0], [67.028503, 283.0], [68.013496, 165.0], [74.019302, 40.0], [77.018898, 54.0], [79.030899, 143.0], [80.001099, 55.0], [80.014397, 124.0], [81.047798, 55.0], [82.016998, 42.0], [82.028503, 160.0], [82.042702, 146.0], [86.028999, 57.0], [90.013496, 73.0], [91.031403, 234.0], [92.028801, 44.0], [93.006897, 178.0], [93.021202, 59.0], [94.029099, 89.0], [103.037003, 47.0], [103.966202, 63.0], [105.0345, 102.0], [105.047997, 39.0], [106.0187, 40.0], [106.027802, 47.0], [106.041801, 300.0], [108.006798, 112.0], [108.031303, 96.0], [118.040398, 258.0], [119.0233, 67.0], [119.048599, 50.0], [120.023399, 219.0], [120.056198, 151.0], [121.004601, 203.0], [121.016502, 68.0], [121.042397, 228.0], [121.058502, 68.0], [130.044998, 70.0], [133.007797, 71.0], [133.029907, 168.0], [147.0401, 56.0], [148.016998, 205.0], [148.036194, 93.0], [148.053497, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 17.9109 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:12220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350281", "EXTRACTSCAN": "28742", "SCANS": "28742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00rl-9500000000-2ddc1f42c26e3d5da2ad"}, "peaks": [[50.629902, 70.0], [55.758999, 59.0], [59.012501, 528.0], [69.144402, 647.0], [69.987999, 68.0], [71.012604, 700.0], [73.028099, 93.0], [78.957603, 200.0], [85.028198, 109.0], [86.7854, 77.0], [89.023201, 199.0], [92.992599, 642.0], [96.781197, 182.0], [101.023102, 353.0], [112.9842, 165.0], [113.022903, 93.0], [117.884499, 68.0], [136.972702, 85.0], [136.9823, 999.0], [163.060196, 87.0], [180.972397, 91.0], [181.070801, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 132.0436 Da; putative annotation: D-Ribose; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350282", "EXTRACTSCAN": "28743", "SCANS": "28743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-7930000000-a30c06182173b8f356ca"}, "peaks": [[59.012901, 233.0], [64.838402, 64.0], [71.012802, 136.0], [89.023399, 999.0], [89.982002, 65.0], [97.028702, 103.0], [101.023499, 245.0], [119.033897, 119.0], [128.034805, 204.0], [131.034698, 158.0], [152.5439, 88.0], [167.020004, 120.0], [173.940704, 79.0], [198.076599, 479.0], [199.079895, 365.0], [202.009003, 69.0], [204.493393, 68.0], [220.883194, 178.0], [221.0681, 89.0], [244.130005, 81.0], [269.65329, 77.0], [293.780701, 66.0], [473.209198, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 110.0831 Da; putative annotation: N/A; putative formula: C6H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20_DHA_ester_V70_F2:scan:2709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350283", "EXTRACTSCAN": "28744", "SCANS": "28744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-3700900000-b0da4eb7f48c3277ce84"}, "peaks": [[59.013699, 50.0], [64.421799, 33.0], [69.0345, 90.0], [73.037102, 38.0], [85.8451, 37.0], [93.825401, 34.0], [95.050102, 56.0], [96.969101, 43.0], [97.029404, 35.0], [97.065697, 216.0], [101.024399, 79.0], [107.050102, 81.0], [109.065804, 97.0], [115.040199, 37.0], [121.065598, 51.0], [121.102097, 58.0], [123.044899, 60.0], [123.081299, 58.0], [127.076797, 43.0], [133.066101, 87.0], [135.081604, 71.0], [141.055603, 240.0], [143.877808, 33.0], [145.114105, 43.0], [147.080902, 40.0], [149.133408, 44.0], [151.076599, 45.0], [173.476898, 39.0], [191.107697, 186.0], [194.031296, 43.0], [208.074005, 101.0], [257.103912, 43.0], [272.492798, 41.0], [308.210602, 38.0], [313.217285, 74.0], [357.207214, 51.0], [407.244293, 314.0], [425.255402, 999.0], [453.250488, 529.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Rha-7-Rha Quercetin (NMR) - 38.1163eV (delta mass: 83.9617 Da; putative annotation: N/A; putative formula: C3HO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_53_Col_FR_6h_5ul_ddms2:scan:3055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350284", "EXTRACTSCAN": "28745", "SCANS": "28745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-1191300000-88c7a707cfd1bb8a43f5"}, "peaks": [[54.0182, 46.0], [54.141399, 44.0], [54.6423, 52.0], [65.030899, 48.0], [65.469498, 63.0], [71.339996, 55.0], [74.741898, 61.0], [83.023903, 85.0], [86.784401, 54.0], [93.292397, 59.0], [102.1483, 48.0], [117.033302, 93.0], [130.138504, 51.0], [143.868195, 56.0], [151.001999, 49.0], [168.861603, 53.0], [182.816193, 57.0], [183.043793, 163.0], [185.431396, 57.0], [217.990707, 132.0], [222.3517, 53.0], [227.033905, 143.0], [244.852997, 53.0], [249.636993, 57.0], [250.485397, 48.0], [255.029099, 631.0], [258.498199, 51.0], [277.908997, 50.0], [283.0242, 917.0], [284.032013, 121.0], [285.039886, 999.0], [309.061401, 52.0], [340.996185, 119.0], [359.363312, 52.0], [368.992188, 192.0], [430.088898, 420.0], [431.09671, 443.0], [447.091614, 308.0], [464.026794, 60.0], [481.133514, 53.0], [593.147705, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Fluoro-9H-carbazole (delta mass: 40.0292 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF31_NEG:scan:1201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350285", "EXTRACTSCAN": "28746", "SCANS": "28746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-d4cff90a407c50143497"}, "peaks": [[51.907902, 86.0], [54.718399, 86.0], [60.986599, 97.0], [86.981697, 88.0], [87.292099, 92.0], [90.195396, 90.0], [101.023499, 158.0], [102.026703, 123.0], [109.254799, 118.0], [136.242493, 93.0], [142.514404, 87.0], [144.190399, 109.0], [159.331497, 96.0], [163.059998, 371.0], [163.751999, 92.0], [164.063507, 999.0], [171.147202, 97.0], [173.472, 173.0], [184.053604, 98.0], [196.825302, 91.0], [220.816101, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 353.1684 Da; putative annotation: N/A; putative formula: C12H15N15O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:1265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350286", "EXTRACTSCAN": "28747", "SCANS": "28747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900400000-d6a5fc8da9d37570c6e0"}, "peaks": [[50.569599, 17.0], [56.347099, 17.0], [57.107399, 18.0], [59.0135, 79.0], [63.473, 16.0], [71.013702, 66.0], [89.0243, 297.0], [98.024803, 114.0], [101.0243, 85.0], [113.0242, 80.0], [116.026802, 35.0], [116.035202, 999.0], [116.071503, 85.0], [119.034599, 153.0], [127.977501, 20.0], [143.034897, 52.0], [149.045593, 20.0], [161.045593, 68.0], [179.056, 187.0], [253.093094, 38.0], [334.430511, 24.0], [371.604889, 25.0], [390.19809, 22.0], [390.316711, 21.0], [415.145599, 778.0], [415.202087, 32.0], [502.006287, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 278.2969 Da; putative annotation: N/A; putative formula: C20H38)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray051_MX746019_negLIPIDS_10-010:scan:136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350287", "EXTRACTSCAN": "28748", "SCANS": "28748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700600000-915c2092631c052edeb8"}, "peaks": [[56.0233, 55.0], [59.013401, 374.0], [61.9893, 92.0], [71.012604, 161.0], [71.014503, 137.0], [71.019997, 66.0], [72.993401, 96.0], [75.004501, 85.0], [75.009003, 495.0], [75.014198, 59.0], [83.050201, 60.0], [85.027702, 118.0], [87.009399, 324.0], [89.0242, 130.0], [95.014, 176.0], [99.044296, 56.0], [100.9291, 63.0], [113.010201, 64.0], [113.016899, 82.0], [113.024101, 560.0], [113.028198, 147.0], [113.032402, 72.0], [114.016502, 58.0], [114.998802, 89.0], [129.020004, 128.0], [129.022995, 68.0], [131.033401, 100.0], [152.072601, 54.0], [162.068405, 55.0], [163.022507, 80.0], [175.039703, 80.0], [175.044495, 113.0], [193.035004, 120.0], [196.0634, 63.0], [199.059799, 62.0], [241.216995, 61.0], [266.778992, 63.0], [267.093903, 90.0], [269.174805, 56.0], [397.301605, 63.0], [397.320404, 71.0], [403.359589, 95.0], [429.348602, 90.0], [460.297302, 67.0], [471.163513, 85.0], [471.281403, 71.0], [471.296204, 88.0], [471.308807, 167.0], [471.332886, 999.0], [471.351807, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 111.9794 Da; putative annotation: N/A; putative formula: C4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350288", "EXTRACTSCAN": "28749", "SCANS": "28749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3960000000-e1e0b8cd5d9bdb540509"}, "peaks": [[52.722698, 33.0], [58.263, 34.0], [72.190498, 34.0], [72.309196, 35.0], [72.467003, 36.0], [76.418297, 42.0], [81.493401, 33.0], [87.008499, 373.0], [91.913498, 110.0], [100.942596, 34.0], [101.024101, 53.0], [104.6875, 39.0], [111.569603, 37.0], [112.253502, 36.0], [116.071701, 303.0], [126.988602, 39.0], [127.001404, 162.0], [136.3237, 43.0], [147.045303, 73.0], [148.982895, 52.0], [149.024506, 45.0], [149.412094, 46.0], [150.686707, 45.0], [151.001404, 53.0], [154.158905, 38.0], [163.039703, 59.0], [165.019394, 43.0], [167.034805, 156.0], [176.977905, 269.0], [183.457504, 43.0], [188.092499, 43.0], [190.993805, 57.0], [191.034897, 100.0], [194.429794, 44.0], [194.975998, 51.0], [194.989105, 102.0], [207.029999, 81.0], [213.001694, 124.0], [234.983505, 53.0], [235.024704, 999.0], [236.028397, 191.0], [270.141113, 39.0], [270.769104, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 662.3597 Da; putative annotation: N/A; putative formula: C27H50N8O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.494000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-15-Neg_01_5829:scan:4021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350289", "EXTRACTSCAN": "28750", "SCANS": "28750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0710802009-917978b35b150a5cb579"}, "peaks": [[97.027496, 138.0], [112.926598, 54.0], [113.024002, 109.0], [113.467598, 69.0], [119.034599, 245.0], [131.034393, 107.0], [142.934204, 45.0], [143.621201, 39.0], [148.9207, 54.0], [149.046204, 97.0], [150.717102, 41.0], [153.018204, 105.0], [175.040497, 80.0], [190.758499, 45.0], [193.049698, 193.0], [205.071701, 101.0], [270.048309, 140.0], [272.460907, 49.0], [389.12381, 86.0], [437.306213, 54.0], [438.304291, 52.0], [455.139893, 47.0], [455.31601, 825.0], [455.362305, 67.0], [456.123199, 51.0], [456.15979, 43.0], [456.319885, 170.0], [457.054291, 41.0], [457.280487, 41.0], [457.701385, 47.0], [458.28891, 45.0], [537.185608, 71.0], [621.390076, 103.0], [661.354614, 79.0], [679.369812, 105.0], [680.151672, 39.0], [680.37262, 80.0], [733.405823, 73.0], [827.456604, 64.0], [858.637817, 52.0], [915.35791, 69.0], [917.383972, 67.0], [955.486328, 64.0], [956.477112, 41.0], [956.530396, 62.0], [956.68457, 51.0], [957.034302, 58.0], [957.411377, 101.0], [957.468689, 999.0], [957.893005, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 550.3719 Da; putative annotation: N/A; putative formula: C33H52N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.417000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:12451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350290", "EXTRACTSCAN": "28751", "SCANS": "28751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9720000000-583a971cf6ae6f0783f7"}, "peaks": [[52.620602, 123.0], [59.0131, 605.0], [66.056099, 181.0], [71.013298, 783.0], [71.487, 150.0], [73.028999, 227.0], [77.498497, 160.0], [78.197502, 144.0], [85.028999, 221.0], [89.024002, 284.0], [91.9133, 300.0], [94.772903, 175.0], [98.996399, 152.0], [101.0243, 999.0], [107.8535, 156.0], [112.985703, 581.0], [113.024498, 372.0], [123.4608, 140.0], [133.850494, 167.0], [139.316696, 147.0], [149.0457, 146.0], [165.764603, 148.0], [187.399994, 159.0], [202.632996, 159.0], [225.112793, 186.0], [241.516403, 197.0], [243.963593, 144.0], [246.811798, 186.0], [311.60849, 180.0], [457.486206, 190.0], [653.408386, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 234.1621 Da; putative annotation: N/A; putative formula: C15H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:2324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350291", "EXTRACTSCAN": "28752", "SCANS": "28752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9300000000-37360f2c90a7b73c3e25"}, "peaks": [[53.820301, 113.0], [57.0336, 348.0], [59.012699, 717.0], [71.012604, 197.0], [73.028397, 272.0], [75.007698, 145.0], [78.9179, 135.0], [80.915703, 137.0], [83.048897, 130.0], [85.028999, 205.0], [87.007698, 999.0], [97.064903, 224.0], [99.0439, 330.0], [112.984497, 164.0], [113.024101, 123.0], [113.059402, 193.0], [127.039597, 212.0], [139.0401, 176.0], [139.0755, 130.0], [143.070602, 218.0], [160.841995, 215.0], [185.081406, 124.0], [225.320206, 196.0], [251.1698, 121.0], [319.955597, 125.0], [471.253906, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 31.1219 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S73_neg_1:scan:3284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350292", "EXTRACTSCAN": "28753", "SCANS": "28753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-0390000000-0096a0c50f86f33dcc15"}, "peaks": [[59.012798, 19.0], [71.049301, 30.0], [79.956299, 84.0], [81.952301, 15.0], [83.049103, 17.0], [112.984703, 22.0], [116.994904, 76.0], [121.065102, 92.0], [123.080902, 23.0], [135.080505, 14.0], [137.095993, 21.0], [149.097, 20.0], [151.112396, 16.0], [154.991898, 17.0], [161.061203, 17.0], [161.096603, 152.0], [171.983002, 25.0], [176.993301, 24.0], [177.128296, 22.0], [177.494904, 16.0], [178.992493, 43.0], [182.987198, 89.0], [184.001297, 268.0], [184.503098, 174.0], [184.999893, 166.0], [185.502197, 20.0], [188.996597, 21.0], [189.127701, 71.0], [198.998795, 22.0], [203.144196, 48.0], [205.068298, 36.0], [205.087402, 197.0], [205.126801, 94.0], [205.1595, 999.0], [209.003906, 16.0], [218.031494, 58.0], [219.140198, 16.0], [220.983902, 18.0], [228.989304, 359.0], [231.139404, 24.0], [240.046097, 27.0], [248.582504, 176.0], [249.000793, 139.0], [249.051804, 144.0], [249.079193, 300.0], [249.115097, 64.0], [249.150101, 876.0], [249.184906, 84.0], [249.552795, 16.0], [249.579605, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 101.173 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Ar.el._1-A,7_01_16811:scan:611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350293", "EXTRACTSCAN": "28754", "SCANS": "28754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0930000000-c79037879b55b7e613ec"}, "peaks": [[93.017097, 63.0], [99.927597, 108.0], [101.941704, 76.0], [104.354698, 81.0], [107.652603, 150.0], [112.187897, 58.0], [118.175301, 110.0], [120.5504, 53.0], [121.033401, 121.0], [122.022697, 66.0], [126.344803, 60.0], [130.078796, 58.0], [134.210205, 100.0], [135.076004, 76.0], [135.251907, 60.0], [136.083496, 116.0], [142.100296, 97.0], [183.1577, 97.0], [198.186798, 118.0], [199.036697, 95.0], [199.183395, 999.0], [199.7341, 105.0], [200.182907, 200.0], [202.126907, 84.0], [204.395294, 68.0], [208.985992, 55.0], [213.030594, 58.0], [217.598801, 55.0], [223.046906, 71.0], [235.121704, 60.0], [239.208694, 79.0], [242.092697, 95.0], [243.175293, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Carboxymethyl)benzoic acid (delta mass: 178.0626 Da; putative annotation: N/A; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350294", "EXTRACTSCAN": "28755", "SCANS": "28755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-090r-1903000000-c061f74524c77e63a4da"}, "peaks": [[55.084702, 20.0], [59.012299, 25.0], [61.394402, 21.0], [62.735802, 22.0], [70.496101, 72.0], [71.012497, 36.0], [75.007401, 23.0], [85.028099, 23.0], [87.870201, 20.0], [89.038002, 61.0], [92.635002, 21.0], [93.032997, 80.0], [96.779503, 21.0], [108.019897, 68.0], [109.027397, 28.0], [111.007103, 24.0], [117.033096, 111.0], [119.048698, 766.0], [121.027496, 33.0], [123.042999, 25.0], [125.023201, 20.0], [133.028198, 42.0], [134.035904, 922.0], [137.0224, 39.0], [146.035599, 24.0], [147.043701, 97.0], [148.050995, 46.0], [149.021896, 21.0], [149.058807, 54.0], [151.037796, 32.0], [152.009399, 20.0], [158.949203, 25.0], [161.059204, 48.0], [163.024902, 24.0], [163.038696, 635.0], [178.025208, 27.0], [180.041199, 133.0], [193.049606, 530.0], [195.066193, 103.0], [226.064407, 23.0], [252.077698, 32.0], [253.086807, 133.0], [254.093796, 51.0], [269.117096, 69.0], [269.17749, 22.0], [313.108185, 620.0], [339.106812, 44.0], [357.0289, 29.0], [357.096497, 999.0], [357.213989, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Neochlorogenic acid (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_54LM_BESC-56-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run306:scan:4904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350295", "EXTRACTSCAN": "28756", "SCANS": "28756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-0901010000-b0462e375b2143784c70"}, "peaks": [[67.018402, 14.0], [71.013397, 12.0], [85.029297, 30.0], [87.008499, 21.0], [93.0345, 99.0], [111.045303, 28.0], [127.040398, 14.0], [133.0298, 18.0], [135.045197, 999.0], [155.035095, 22.0], [161.024597, 45.0], [173.045395, 68.0], [179.035004, 592.0], [191.056198, 391.0], [191.074097, 14.0], [323.077698, 22.0], [341.087311, 181.0], [353.0867, 73.0], [515.140381, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 542.4707 Da; putative annotation: N/A; putative formula: C37H58N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350296", "EXTRACTSCAN": "28757", "SCANS": "28757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9510000000-2fa1d51182a3b0d0c299"}, "peaks": [[59.012798, 999.0], [64.492897, 30.0], [68.994698, 61.0], [71.012802, 336.0], [72.953102, 29.0], [73.028503, 148.0], [75.007896, 30.0], [85.028503, 122.0], [89.023399, 364.0], [100.932899, 31.0], [101.0233, 250.0], [103.039101, 217.0], [112.984398, 104.0], [113.023499, 88.0], [116.927803, 148.0], [119.033897, 193.0], [129.017807, 32.0], [145.050201, 33.0], [156.239594, 34.0], [161.044296, 45.0], [163.060394, 181.0], [179.055801, 40.0], [218.355392, 148.0], [222.246307, 33.0], [253.253693, 41.0], [267.231415, 62.0], [308.135895, 31.0], [538.850098, 34.0], [559.470825, 81.0], [705.529175, 104.0], [706.526611, 46.0], [707.516479, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 188.0686 Da; putative annotation: N/A; putative formula: C8H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350297", "EXTRACTSCAN": "28758", "SCANS": "28758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-9414000000-64370c360c00c04371f6"}, "peaks": [[57.033401, 47.0], [59.012798, 667.0], [69.033699, 86.0], [71.012802, 235.0], [72.992104, 143.0], [73.028503, 139.0], [75.007797, 117.0], [83.012802, 104.0], [83.049202, 79.0], [84.490303, 41.0], [85.028198, 221.0], [87.007797, 342.0], [87.044098, 48.0], [89.023598, 97.0], [97.028297, 86.0], [99.007698, 85.0], [99.044098, 87.0], [101.023598, 219.0], [103.003403, 36.0], [107.050003, 46.0], [108.870102, 35.0], [109.028397, 73.0], [111.044098, 70.0], [113.023399, 92.0], [115.039101, 59.0], [120.712997, 40.0], [123.044403, 36.0], [125.023399, 57.0], [127.0392, 72.0], [129.018295, 69.0], [131.509201, 37.0], [145.049301, 52.0], [159.029099, 52.0], [162.839005, 108.0], [176.070206, 48.0], [189.039795, 76.0], [206.742203, 48.0], [219.579697, 156.0], [219.605392, 117.0], [247.110504, 47.0], [263.101501, 38.0], [278.373993, 41.0], [289.122314, 49.0], [303.163208, 48.0], [307.127808, 81.0], [333.117706, 74.0], [351.128204, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 389.9713 Da; putative annotation: N/A; putative formula: C6H10N6O8S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350298", "EXTRACTSCAN": "28759", "SCANS": "28759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-6623090000-4996729092116adc0883"}, "peaks": [[59.0126, 49.0], [71.012604, 329.0], [72.991699, 31.0], [73.028198, 103.0], [83.012604, 38.0], [85.028198, 134.0], [87.0075, 20.0], [89.023201, 159.0], [95.012398, 17.0], [99.0075, 78.0], [101.023201, 326.0], [113.023201, 124.0], [115.038696, 17.0], [116.927696, 43.0], [119.033699, 27.0], [125.0233, 21.0], [131.033707, 23.0], [143.0345, 22.0], [149.044693, 26.0], [159.029602, 37.0], [160.0159, 16.0], [161.0242, 39.0], [161.044693, 146.0], [165.054703, 21.0], [175.0392, 37.0], [193.050003, 21.0], [205.0354, 19.0], [233.065399, 15.0], [255.030807, 18.0], [283.024994, 25.0], [284.032196, 80.0], [285.040192, 175.0], [286.043915, 23.0], [332.971405, 29.0], [337.092194, 15.0], [343.969604, 23.0], [345.950897, 22.0], [346.953613, 22.0], [356.94519, 28.0], [357.949707, 21.0], [359.968994, 56.0], [360.968414, 85.0], [373.223602, 192.0], [375.959991, 24.0], [414.981415, 18.0], [447.092987, 31.0], [502.995087, 16.0], [505.265991, 999.0], [520.007812, 120.0], [521.00769, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 18.0611 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:4704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350299", "EXTRACTSCAN": "28760", "SCANS": "28760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6900000000-60769ce18d420c60de8b"}, "peaks": [[52.388199, 29.0], [55.3312, 31.0], [56.0061, 30.0], [56.5756, 27.0], [59.012501, 420.0], [62.156502, 29.0], [63.203999, 27.0], [66.688797, 30.0], [67.017502, 27.0], [69.534798, 197.0], [71.012497, 371.0], [73.028099, 55.0], [83.012604, 31.0], [85.027901, 64.0], [89.023003, 115.0], [92.992302, 171.0], [93.033096, 65.0], [93.5625, 35.0], [96.774597, 36.0], [96.780403, 52.0], [97.028397, 32.0], [101.023102, 278.0], [109.064201, 52.0], [119.034203, 29.0], [121.028297, 35.0], [121.064796, 39.0], [123.006897, 74.0], [136.982605, 173.0], [137.059402, 63.0], [137.096298, 35.0], [151.002502, 131.0], [162.279602, 33.0], [163.059601, 56.0], [163.111099, 82.0], [163.459106, 34.0], [166.026001, 178.0], [181.050995, 49.0], [181.070496, 171.0], [181.122101, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 348.1414 Da; putative annotation: Propan-2-yl 6-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside; putative formula: C15H24O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_79RM_BESC-904-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run947:scan:2256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350300", "EXTRACTSCAN": "28761", "SCANS": "28761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9500500000-7b34b7e185d9b39efa83"}, "peaks": [[57.033901, 33.0], [58.005299, 29.0], [58.8923, 19.0], [59.013199, 384.0], [61.987701, 128.0], [69.033997, 20.0], [71.013397, 724.0], [72.9925, 71.0], [73.028999, 164.0], [83.013496, 112.0], [85.029198, 229.0], [86.000298, 44.0], [87.008499, 150.0], [89.0242, 96.0], [95.013603, 46.0], [97.029099, 19.0], [99.008598, 66.0], [101.0243, 313.0], [103.0401, 45.0], [113.024399, 148.0], [119.035103, 32.0], [123.044296, 23.0], [125.024399, 165.0], [126.028198, 39.0], [127.0401, 26.0], [129.055801, 78.0], [131.033707, 19.0], [133.0298, 19.0], [143.034698, 31.0], [147.066193, 164.0], [161.024094, 48.0], [161.045197, 50.0], [163.060898, 102.0], [173.081406, 101.0], [184.378693, 21.0], [201.076508, 89.0], [205.031799, 24.0], [228.183197, 20.0], [259.041412, 20.0], [263.112396, 100.0], [346.5914, 22.0], [409.171387, 999.0], [437.165588, 158.0], [438.113892, 26.0], [455.175812, 32.0], [461.427307, 26.0], [466.104187, 130.0], [469.193909, 23.0], [529.031982, 30.0], [529.134888, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of vanillic acid sulfateacid lactone (delta mass: 80.9617 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.953000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201907_SW_3861_neg:scan:5364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350301", "EXTRACTSCAN": "28762", "SCANS": "28762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0093000000-b25952be7eb3cd3dcd9d"}, "peaks": [[79.9571, 13.0], [96.960098, 27.0], [120.9599, 12.0], [203.003693, 20.0], [204.006805, 94.0], [229.986099, 53.0], [246.993393, 76.0], [247.996704, 999.0], [284.104095, 11.0], [327.953003, 22.0], [328.092499, 20.0], [328.111298, 85.0], [328.130005, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 222.0893 Da; putative annotation: N/A; putative formula: C12H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350302", "EXTRACTSCAN": "28763", "SCANS": "28763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-7934000000-ca5c19202de1e0359289"}, "peaks": [[57.0336, 157.0], [59.012798, 263.0], [71.012703, 103.0], [72.991997, 319.0], [73.028397, 348.0], [75.007896, 145.0], [85.028603, 160.0], [87.007698, 678.0], [95.049301, 139.0], [97.028397, 185.0], [99.044197, 125.0], [101.023399, 126.0], [109.028603, 111.0], [111.044296, 144.0], [111.080597, 106.0], [115.039101, 106.0], [121.065399, 139.0], [123.044296, 196.0], [123.080704, 120.0], [125.023499, 130.0], [125.059998, 119.0], [137.059799, 176.0], [147.0811, 126.0], [149.060104, 129.0], [153.054794, 194.0], [161.060303, 117.0], [163.076004, 195.0], [165.055099, 127.0], [165.091507, 106.0], [175.076401, 162.0], [175.112595, 105.0], [177.091797, 118.0], [179.070999, 139.0], [181.0867, 110.0], [191.070999, 130.0], [191.1073, 140.0], [203.107101, 144.0], [205.0867, 140.0], [219.101898, 161.0], [219.760895, 267.0], [221.080902, 125.0], [235.0979, 121.0], [237.112396, 115.0], [247.097595, 104.0], [261.112915, 163.0], [323.1138, 117.0], [323.150513, 122.0], [367.145111, 169.0], [399.120209, 233.0], [399.174988, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 112.0403 Da; putative annotation: N/A; putative formula: C3H4N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P45:scan:13891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350303", "EXTRACTSCAN": "28764", "SCANS": "28764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190000000-5ccf9dd39ba5301149d8"}, "peaks": [[114.367599, 138.0], [141.209793, 41.0], [179.076004, 269.0], [192.237793, 41.0], [196.992599, 608.0], [235.046997, 204.0], [266.148102, 347.0], [276.092712, 356.0], [276.095398, 274.0], [277.054596, 258.0], [277.075806, 128.0], [277.075806, 318.0], [277.081085, 299.0], [277.086395, 285.0], [277.091705, 339.0], [277.091705, 356.0], [277.091705, 464.0], [277.091705, 999.0], [277.094299, 252.0], [277.094299, 282.0], [277.094299, 356.0], [277.094299, 456.0], [277.096985, 334.0], [277.096985, 709.0], [277.099609, 546.0], [277.102203, 282.0], [278.058014, 220.0], [278.095093, 307.0], [278.129486, 168.0], [322.730804, 233.0], [324.803711, 46.0], [327.133301, 179.0], [337.065399, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 345.4903 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.599000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350304", "EXTRACTSCAN": "28765", "SCANS": "28765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-9a52de2dad76409a5d5a"}, "peaks": [[59.014599, 30.0], [71.014603, 44.0], [73.026604, 74.0], [74.037697, 15.0], [75.036201, 15.0], [81.0327, 15.0], [83.014397, 44.0], [85.0187, 15.0], [87.009003, 15.0], [89.022301, 149.0], [90.024902, 30.0], [97.028603, 59.0], [98.027901, 44.0], [99.032303, 30.0], [100.050201, 30.0], [101.019699, 287.0], [102.023697, 139.0], [103.026901, 59.0], [104.026398, 30.0], [107.029198, 15.0], [113.027, 30.0], [115.042503, 44.0], [116.031998, 15.0], [119.030403, 59.0], [120.041397, 15.0], [125.024002, 30.0], [143.034607, 304.0], [144.033096, 120.0], [145.038406, 44.0], [149.0448, 30.0], [161.045303, 999.0], [162.047394, 643.0], [163.045395, 272.0], [164.048294, 88.0], [179.052094, 516.0], [180.059601, 236.0], [180.510605, 30.0], [181.062393, 278.0], [182.064102, 152.0], [263.071289, 102.0], [264.082001, 136.0], [265.085602, 59.0], [266.088806, 44.0], [281.087708, 30.0], [283.091705, 44.0], [341.100891, 59.0], [342.10611, 44.0], [343.123199, 74.0], [344.118408, 74.0], [686.220581, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 174.141 Da; putative annotation: N/A; putative formula: C13H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_33b_NEG:scan:3737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350305", "EXTRACTSCAN": "28766", "SCANS": "28766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfs-2498000000-725e5e899c3f68912e4c"}, "peaks": [[59.012901, 34.0], [69.033699, 48.0], [71.012703, 42.0], [78.9179, 78.0], [80.9161, 85.0], [81.0336, 38.0], [83.0494, 73.0], [93.033501, 62.0], [93.069702, 43.0], [96.959099, 58.0], [107.0495, 36.0], [109.064903, 40.0], [119.086304, 35.0], [121.101601, 73.0], [133.028397, 117.0], [135.117294, 60.0], [147.080795, 28.0], [147.117203, 155.0], [149.059998, 30.0], [168.989197, 75.0], [173.132797, 88.0], [175.1474, 126.0], [177.128098, 40.0], [201.164597, 96.0], [207.139496, 51.0], [225.174606, 35.0], [229.160095, 49.0], [229.195602, 126.0], [239.180496, 159.0], [241.160294, 33.0], [253.160294, 54.0], [255.1754, 306.0], [257.191101, 239.0], [264.990692, 33.0], [265.160889, 37.0], [273.185913, 101.0], [280.983887, 60.0], [283.170685, 372.0], [283.205505, 39.0], [284.997314, 33.0], [286.944702, 72.0], [301.181396, 999.0], [301.215302, 53.0], [309.117188, 28.0], [309.153687, 41.0], [327.159912, 54.0], [344.979309, 68.0], [345.130188, 32.0], [345.170685, 416.0], [345.209412, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Glu (delta mass: 99.0702 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-06282018-2:scan:649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350306", "EXTRACTSCAN": "28767", "SCANS": "28767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r5-3912000000-01a3db196086f7a09a8e"}, "peaks": [[55.9394, 82.0], [59.018299, 82.0], [66.349403, 82.0], [80.994003, 82.0], [84.044601, 82.0], [86.058701, 82.0], [94.066902, 164.0], [96.011497, 671.0], [97.000298, 82.0], [97.451302, 82.0], [98.027702, 82.0], [98.227699, 82.0], [98.563698, 82.0], [99.012703, 82.0], [101.665497, 82.0], [102.0588, 164.0], [112.196297, 82.0], [113.071198, 82.0], [114.7285, 82.0], [115.0886, 328.0], [115.437202, 82.0], [116.066002, 82.0], [116.317101, 82.0], [116.969704, 82.0], [117.752701, 82.0], [117.944199, 82.0], [120.278397, 82.0], [120.454903, 82.0], [124.033798, 82.0], [125.072098, 82.0], [126.043404, 82.0], [128.038696, 999.0], [129.026093, 82.0], [129.233093, 82.0], [129.623398, 82.0], [130.064102, 82.0], [130.862305, 82.0], [131.471802, 82.0], [133.098694, 82.0], [133.803207, 82.0], [135.301498, 82.0], [145.336807, 82.0], [146.052505, 426.0], [182.050507, 246.0], [212.110703, 328.0], [213.092499, 246.0], [226.039505, 164.0], [324.117889, 164.0], [342.131714, 835.0], [360.139709, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 246.1261 Da; putative annotation: N/A; putative formula: C15H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_104:scan:3522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350307", "EXTRACTSCAN": "28768", "SCANS": "28768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9431000000-7c29de9ca40cf2670f85"}, "peaks": [[55.0182, 121.0], [57.033401, 592.0], [59.012699, 999.0], [71.0131, 124.0], [71.049301, 186.0], [72.991798, 176.0], [73.028, 393.0], [85.028198, 238.0], [87.006798, 311.0], [87.0439, 257.0], [89.5942, 123.0], [95.0495, 136.0], [96.959999, 156.0], [97.027702, 154.0], [97.064903, 183.0], [99.044098, 149.0], [109.064301, 203.0], [111.0439, 158.0], [113.059601, 140.0], [115.039101, 156.0], [121.0634, 180.0], [123.044403, 119.0], [123.080498, 164.0], [125.059402, 248.0], [137.059692, 148.0], [137.095505, 172.0], [139.074097, 112.0], [153.090607, 118.0], [167.072296, 110.0], [189.0914, 112.0], [203.145004, 175.0], [215.145294, 185.0], [229.159698, 191.0], [233.153595, 164.0], [247.1633, 131.0], [247.212906, 141.0], [273.18811, 212.0], [275.164795, 122.0], [291.193512, 162.0], [317.179504, 229.0], [335.187592, 234.0], [379.17569, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(Acetyloxy)-3-methylbenzoic acid (delta mass: 90.0473 Da; putative annotation: N/A; putative formula: C7H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D001d0:scan:1364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350308", "EXTRACTSCAN": "28769", "SCANS": "28769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-1890000000-657544980b62c719d5bd"}, "peaks": [[59.871201, 22.0], [60.477798, 21.0], [67.601799, 21.0], [68.684402, 20.0], [83.447502, 23.0], [89.342102, 27.0], [93.033302, 328.0], [93.510902, 25.0], [106.041298, 516.0], [107.048897, 85.0], [108.0205, 150.0], [119.049004, 48.0], [121.0289, 32.0], [130.041595, 41.0], [131.049301, 170.0], [132.057007, 530.0], [133.064606, 334.0], [134.036301, 53.0], [135.044205, 60.0], [143.048904, 29.0], [145.064697, 235.0], [147.044403, 40.0], [177.055298, 44.0], [189.055496, 78.0], [197.096695, 55.0], [221.096603, 57.0], [221.153503, 39.0], [237.092194, 337.0], [238.997803, 34.0], [239.107895, 999.0], [239.164001, 125.0], [265.146393, 50.0], [283.002686, 40.0], [283.066589, 47.0], [283.097595, 669.0], [283.155396, 205.0], [283.189789, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 81.0333 Da; putative annotation: N/A; putative formula: C3H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D003d-14:scan:3556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350309", "EXTRACTSCAN": "28770", "SCANS": "28770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5950000000-df0518d53b64cabe39e9"}, "peaks": [[56.288799, 67.0], [65.0131, 213.0], [66.008499, 486.0], [66.016502, 74.0], [67.827797, 81.0], [82.0401, 104.0], [89.013199, 83.0], [92.0242, 84.0], [106.039803, 999.0], [107.034897, 223.0], [107.0429, 83.0], [121.050697, 156.0], [131.035202, 124.0], [141.783493, 78.0], [157.051804, 144.0], [172.061005, 100.0], [198.078995, 142.0], [210.079193, 94.0], [211.0737, 105.0], [213.089401, 199.0], [223.075302, 132.0], [225.091599, 89.0], [237.0923, 133.0], [240.1017, 99.0], [264.102112, 178.0], [279.11441, 166.0], [306.123108, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 474.2096 Da; putative annotation: N/A; putative formula: C22H34O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:11381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350310", "EXTRACTSCAN": "28771", "SCANS": "28771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9552100000-e44c0838578d210b8a85"}, "peaks": [[50.880299, 51.0], [54.323898, 54.0], [55.077801, 56.0], [56.280499, 51.0], [57.031898, 59.0], [59.013, 331.0], [59.243801, 50.0], [62.5798, 51.0], [71.013298, 196.0], [71.246101, 57.0], [72.322502, 58.0], [74.5271, 68.0], [74.8908, 58.0], [78.639099, 56.0], [79.720001, 51.0], [85.029099, 103.0], [87.008301, 138.0], [89.024002, 330.0], [89.135498, 57.0], [90.331596, 61.0], [90.562798, 61.0], [98.755501, 64.0], [101.024399, 254.0], [112.985703, 139.0], [113.0243, 130.0], [114.756798, 68.0], [117.654503, 57.0], [123.264999, 66.0], [125.024498, 143.0], [129.5289, 64.0], [134.114395, 69.0], [161.045395, 66.0], [169.014801, 114.0], [180.666702, 69.0], [204.436295, 62.0], [209.118301, 999.0], [210.121704, 104.0], [278.387787, 62.0], [300.998688, 72.0], [315.041199, 66.0], [366.939606, 79.0], [376.849487, 67.0], [397.133789, 322.0], [415.146698, 85.0], [435.646301, 78.0], [496.762787, 72.0], [525.640381, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Formyl-2-hydroxybenzoic acid (delta mass: 46.0412 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_6_D:scan:1830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350311", "EXTRACTSCAN": "28772", "SCANS": "28772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-d801c4f00ec5a9737840"}, "peaks": [[65.9972, 16.0], [93.033203, 83.0], [94.0364, 13.0], [95.012497, 19.0], [109.028, 14.0], [121.028297, 999.0], [122.031601, 187.0], [137.0233, 387.0], [138.026596, 82.0], [165.018402, 187.0], [166.021698, 48.0], [167.070496, 70.0], [168.073502, 19.0], [175.042404, 128.0], [176.044601, 36.0], [211.133804, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 199.0569 Da; putative annotation: N/A; putative formula: C11H9N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "622.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run707:scan:567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350312", "EXTRACTSCAN": "28773", "SCANS": "28773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-2900120000-e6f3f928beb9ff8c4a58"}, "peaks": [[57.975101, 210.0], [59.013199, 40.0], [59.970901, 162.0], [61.987801, 48.0], [71.013298, 66.0], [81.034103, 42.0], [83.049896, 412.0], [84.053101, 65.0], [85.029198, 42.0], [93.034599, 109.0], [94.037804, 21.0], [101.024498, 87.0], [102.028099, 16.0], [109.029602, 544.0], [110.033096, 138.0], [111.045197, 579.0], [112.048599, 135.0], [113.024498, 62.0], [114.028099, 19.0], [121.029701, 64.0], [122.033203, 15.0], [123.045303, 717.0], [124.048599, 210.0], [127.040199, 29.0], [137.024506, 315.0], [138.028, 115.0], [143.0345, 23.0], [155.035095, 621.0], [156.038498, 164.0], [161.045502, 159.0], [162.049103, 37.0], [173.045105, 22.0], [285.098114, 33.0], [286.101196, 24.0], [299.077911, 41.0], [300.079803, 42.0], [317.086914, 37.0], [318.091888, 44.0], [405.117615, 58.0], [406.12381, 124.0], [423.129303, 146.0], [424.075195, 17.0], [424.133209, 330.0], [449.108093, 25.0], [450.11319, 56.0], [456.122101, 35.0], [561.159973, 71.0], [562.164917, 999.0], [622.195618, 17.0], [622.410278, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 221.0902 Da; putative annotation: N/A; putative formula: C8H15NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:3279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350313", "EXTRACTSCAN": "28774", "SCANS": "28774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4942000000-89a4fc48179fa06f8dea"}, "peaks": [[58.0294, 77.0], [58.836201, 77.0], [59.0131, 692.0], [59.3927, 77.0], [89.023102, 270.0], [100.042603, 180.0], [101.020599, 270.0], [101.191498, 77.0], [118.663597, 77.0], [119.032799, 999.0], [119.849899, 77.0], [136.019104, 77.0], [140.0345, 77.0], [142.050705, 180.0], [147.026398, 77.0], [157.074402, 77.0], [160.056198, 180.0], [176.008408, 90.0], [187.987305, 77.0], [201.025406, 180.0], [202.070908, 77.0], [208.108597, 77.0], [217.004593, 360.0], [218.095001, 77.0], [219.450302, 77.0], [220.104507, 90.0], [261.106689, 77.0], [280.983002, 90.0], [292.983795, 90.0], [318.101807, 77.0], [330.985504, 77.0], [338.100494, 77.0], [339.044403, 77.0], [358.977814, 77.0], [378.982391, 90.0], [381.355408, 90.0], [441.193207, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-1,3-benzoxathiol-2-one (delta mass: 71.9762 Da; putative annotation: N/A; putative formula: C2HOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_100:scan:191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350314", "EXTRACTSCAN": "28775", "SCANS": "28775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-6aef64d866004b0dabbf"}, "peaks": [[78.997597, 71.0], [80.993103, 77.0], [154.971603, 351.0], [166.970901, 173.0], [182.968307, 999.0], [194.968796, 132.0], [210.967697, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 88.0158 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_66LM_BESC-847-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run35:scan:5334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350315", "EXTRACTSCAN": "28776", "SCANS": "28776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-4920000000-70b5c94652b3ea94f661"}, "peaks": [[54.265999, 46.0], [59.013199, 120.0], [71.013397, 350.0], [71.514603, 46.0], [72.992599, 481.0], [73.028999, 64.0], [79.926598, 52.0], [80.027, 56.0], [80.032204, 51.0], [83.013199, 69.0], [85.029198, 62.0], [87.008102, 73.0], [89.024002, 256.0], [94.438004, 50.0], [97.029503, 102.0], [99.008698, 70.0], [101.024399, 637.0], [103.0037, 114.0], [109.522003, 48.0], [113.0243, 170.0], [119.034698, 76.0], [125.024399, 151.0], [130.139694, 53.0], [133.014496, 529.0], [135.974792, 53.0], [143.035004, 247.0], [149.045303, 91.0], [156.002701, 56.0], [156.744202, 67.0], [156.8535, 63.0], [160.090698, 83.0], [163.024902, 999.0], [193.035004, 91.0], [193.447403, 65.0], [236.814804, 56.0], [244.727402, 56.0], [253.056305, 942.0], [253.131897, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 186.0997 Da; putative annotation: N/A; putative formula: C10H19O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350316", "EXTRACTSCAN": "28777", "SCANS": "28777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0901000000-3a94ef7a28c094566ccb"}, "peaks": [[85.034897, 20.0], [93.033501, 15.0], [99.056801, 11.0], [117.033203, 95.0], [118.679497, 20.0], [119.049599, 458.0], [119.071602, 18.0], [120.053902, 11.0], [135.046295, 20.0], [141.098404, 12.0], [142.091995, 16.0], [145.029007, 999.0], [145.067307, 14.0], [146.033005, 20.0], [162.055695, 21.0], [185.093796, 195.0], [202.084793, 15.0], [287.143097, 33.0], [289.135986, 18.0], [290.187195, 33.0], [305.14679, 83.0], [305.15979, 28.0], [306.183594, 88.0], [332.151489, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 328.0955 Da; putative annotation: N/A; putative formula: C19H20OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350317", "EXTRACTSCAN": "28778", "SCANS": "28778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i1-9512001000-08637980aac0ff95a5f8"}, "peaks": [[53.181702, 63.0], [55.297699, 76.0], [59.012501, 999.0], [67.017601, 94.0], [68.996803, 320.0], [69.033302, 135.0], [69.559402, 348.0], [71.012398, 742.0], [73.028, 239.0], [83.705299, 81.0], [89.023003, 447.0], [95.048897, 504.0], [96.780602, 149.0], [99.007599, 322.0], [101.023003, 364.0], [111.007301, 402.0], [114.554604, 79.0], [119.049103, 76.0], [121.028099, 258.0], [123.0438, 137.0], [125.022797, 94.0], [131.033905, 104.0], [132.151001, 73.0], [139.002701, 148.0], [139.038696, 150.0], [145.079407, 80.0], [149.023193, 336.0], [149.044296, 618.0], [220.009598, 69.0], [275.092285, 624.0], [307.08139, 485.0], [311.097687, 139.0], [318.678314, 81.0], [327.084198, 95.0], [377.124603, 543.0], [521.384705, 80.0], [535.170776, 107.0], [671.216125, 858.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALICIN (delta mass: 325.0872 Da; putative annotation: N/A; putative formula: C18H16NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "610.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_68RM_BESC-847-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run989:scan:1883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350318", "EXTRACTSCAN": "28779", "SCANS": "28779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-1910000000-0205310064eb5c9fe512"}, "peaks": [[81.034599, 11.0], [83.050201, 78.0], [84.053596, 21.0], [93.034599, 82.0], [94.038002, 23.0], [95.050301, 187.0], [96.053703, 44.0], [101.024498, 14.0], [109.029602, 65.0], [110.032898, 24.0], [111.045303, 343.0], [112.048599, 102.0], [113.024498, 32.0], [113.060898, 15.0], [114.027802, 10.0], [121.029602, 193.0], [122.032997, 75.0], [123.045303, 886.0], [124.048599, 291.0], [127.040199, 14.0], [137.024506, 36.0], [139.040207, 37.0], [140.043594, 13.0], [155.035095, 81.0], [156.038406, 31.0], [157.050705, 999.0], [158.054001, 326.0], [161.0457, 29.0], [173.500504, 16.0], [202.078796, 111.0], [202.101105, 10.0], [267.087494, 28.0], [268.091003, 25.0], [285.098114, 132.0], [286.10141, 111.0], [311.077698, 11.0], [312.080688, 12.0], [423.129791, 44.0], [424.133209, 110.0], [425.135498, 12.0], [426.138794, 20.0], [564.176697, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 188.0686 Da; putative annotation: N/A; putative formula: C8H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350319", "EXTRACTSCAN": "28780", "SCANS": "28780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9611000000-b9639e29841c80389dce"}, "peaks": [[55.077099, 48.0], [57.033501, 86.0], [59.012901, 691.0], [60.932301, 46.0], [69.033501, 65.0], [71.012802, 434.0], [72.992104, 354.0], [73.028503, 391.0], [75.007599, 200.0], [81.033501, 99.0], [83.012802, 184.0], [85.028503, 465.0], [87.007797, 390.0], [89.023201, 208.0], [95.012703, 82.0], [97.028397, 157.0], [99.007698, 163.0], [99.0439, 126.0], [101.023499, 379.0], [103.002197, 75.0], [103.039299, 75.0], [109.028297, 63.0], [111.007202, 55.0], [112.015701, 56.0], [113.023499, 999.0], [115.038696, 108.0], [119.937599, 49.0], [124.039299, 72.0], [125.023499, 155.0], [125.872498, 120.0], [127.039101, 96.0], [129.018402, 65.0], [129.054901, 60.0], [131.033401, 64.0], [141.055496, 49.0], [143.033997, 85.0], [161.044998, 131.0], [163.060394, 135.0], [177.075699, 188.0], [193.071304, 95.0], [205.069107, 60.0], [221.072205, 214.0], [281.087311, 209.0], [287.744812, 60.0], [303.167511, 47.0], [321.110107, 67.0], [339.130493, 658.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 117.9824 Da; putative annotation: N/A; putative formula: C3H3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:3284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350320", "EXTRACTSCAN": "28781", "SCANS": "28781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9740000000-e45397d355a267b342b4"}, "peaks": [[55.5098, 71.0], [57.2257, 71.0], [59.012798, 999.0], [71.012901, 242.0], [73.028603, 510.0], [75.819099, 70.0], [82.449997, 71.0], [83.012703, 74.0], [87.007599, 806.0], [89.023399, 332.0], [101.023399, 396.0], [113.023399, 254.0], [116.927696, 145.0], [121.065002, 306.0], [128.034607, 77.0], [130.086502, 105.0], [131.0336, 89.0], [146.0439, 75.0], [149.059998, 137.0], [151.076202, 93.0], [151.123093, 76.0], [171.229599, 73.0], [178.399994, 74.0], [179.070801, 555.0], [193.071793, 88.0], [221.0634, 127.0], [223.081497, 105.0], [231.049606, 343.0], [237.087997, 163.0], [249.090393, 79.0], [267.070312, 137.0], [267.098785, 418.0], [267.1362, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Asn (delta mass: 30.0123 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:6787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350321", "EXTRACTSCAN": "28782", "SCANS": "28782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-08f6510b1afe79bcceab"}, "peaks": [[58.029099, 136.0], [58.029301, 220.0], [58.029499, 244.0], [58.029701, 167.0], [58.0299, 86.0], [70.028999, 121.0], [70.029297, 229.0], [70.029503, 329.0], [70.0298, 289.0], [70.030098, 175.0], [70.030403, 70.0], [71.024597, 73.0], [71.024902, 98.0], [71.025101, 78.0], [73.039597, 141.0], [73.039902, 439.0], [73.040199, 761.0], [73.040497, 999.0], [73.040802, 785.0], [73.0411, 461.0], [73.041397, 156.0], [74.023903, 72.0], [74.0242, 136.0], [74.024498, 194.0], [74.024803, 169.0], [74.025101, 103.0], [87.055702, 105.0], [87.056099, 177.0], [87.056503, 209.0], [87.0569, 149.0], [87.057297, 80.0], [96.008202, 184.0], [96.008698, 323.0], [96.009102, 432.0], [96.009598, 349.0], [96.010002, 208.0], [96.010399, 76.0], [103.051102, 75.0], [103.051598, 66.0], [113.035301, 79.0], [113.035896, 86.0], [114.018303, 79.0], [114.018898, 151.0], [114.019501, 217.0], [114.020103, 189.0], [114.020599, 115.0], [118.980797, 82.0], [188.066498, 81.0], [188.067703, 105.0], [188.069, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 576.3293 Da; putative annotation: N/A; putative formula: C30H36N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350322", "EXTRACTSCAN": "28783", "SCANS": "28783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900300000-293e0ea900baa8d8a06f"}, "peaks": [[55.017399, 82.0], [57.0331, 57.0], [58.004501, 53.0], [59.012501, 524.0], [71.012398, 799.0], [72.991798, 260.0], [73.028198, 287.0], [83.012497, 118.0], [85.028198, 351.0], [87.007301, 71.0], [89.023003, 650.0], [91.797096, 108.0], [91.803001, 97.0], [93.032799, 54.0], [96.958603, 64.0], [99.0075, 102.0], [101.023003, 999.0], [109.027901, 182.0], [113.023102, 424.0], [119.033699, 296.0], [123.043701, 67.0], [131.0336, 60.0], [133.028198, 61.0], [135.0439, 975.0], [143.033295, 66.0], [145.028595, 83.0], [160.015106, 109.0], [161.0233, 536.0], [161.044205, 217.0], [175.039001, 172.0], [177.018906, 68.0], [179.034103, 348.0], [193.049301, 133.0], [197.044296, 229.0], [267.066315, 65.0], [387.272095, 57.0], [405.279388, 156.0], [407.256409, 120.0], [419.258301, 68.0], [437.307098, 373.0], [439.284302, 162.0], [440.300598, 55.0], [455.314697, 192.0], [469.295502, 398.0], [473.326202, 100.0], [485.2883, 94.0], [487.303986, 255.0], [517.316895, 507.0], [670.045288, 67.0], [679.367981, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 248.1257 Da; putative annotation: N/A; putative formula: C11H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_86RM_GW-11047-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run835:scan:2652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350323", "EXTRACTSCAN": "28784", "SCANS": "28784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-5570900000-2c804d28c166a2b21eeb"}, "peaks": [[52.936501, 11.0], [54.461601, 12.0], [59.013199, 45.0], [70.095901, 12.0], [71.013298, 176.0], [73.029198, 57.0], [80.789497, 14.0], [81.226898, 15.0], [83.013298, 21.0], [83.935501, 13.0], [85.028999, 79.0], [87.008499, 17.0], [89.0242, 57.0], [96.959801, 19.0], [99.008797, 35.0], [101.024498, 297.0], [101.7771, 16.0], [113.024803, 66.0], [125.024399, 15.0], [126.298203, 15.0], [136.152893, 17.0], [143.035202, 17.0], [149.045303, 31.0], [159.030502, 36.0], [161.045593, 141.0], [173.892899, 14.0], [210.515793, 15.0], [230.974197, 15.0], [233.066406, 22.0], [277.128998, 760.0], [409.171814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 821.5571 Da; putative annotation: N/A; putative formula: C46H80NO9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1000.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:13419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350324", "EXTRACTSCAN": "28785", "SCANS": "28785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1930000010-51f91328e0c936f1dc9b"}, "peaks": [[71.012299, 108.0], [73.028, 27.0], [78.957703, 20.0], [85.027802, 16.0], [87.007103, 29.0], [89.022697, 123.0], [95.011803, 10.0], [97.028099, 14.0], [101.022697, 108.0], [111.006203, 10.0], [113.022598, 104.0], [119.033203, 27.0], [125.022598, 22.0], [126.999298, 27.0], [141.015106, 999.0], [143.033096, 52.0], [147.783401, 10.0], [152.993805, 19.0], [153.015503, 35.0], [155.031204, 12.0], [161.043701, 46.0], [165.015701, 26.0], [179.036301, 13.0], [179.053696, 62.0], [195.026199, 29.0], [221.065002, 71.0], [225.036697, 19.0], [243.046906, 508.0], [255.231995, 24.0], [280.262604, 27.0], [285.057892, 22.0], [303.231415, 21.0], [363.088806, 16.0], [534.484924, 21.0], [696.54187, 19.0], [700.499084, 13.0], [858.589783, 83.0], [859.583374, 21.0], [880.571594, 155.0], [881.573975, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3E)-3-(4-Hydroxy-3,5-dimethoxybenzylidene)-1,3-dihydro-2H-indol-2-one (delta mass: 40.0315 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350325", "EXTRACTSCAN": "28786", "SCANS": "28786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0029000000-d72027849493f102421d"}, "peaks": [[52.7658, 17.0], [68.588898, 18.0], [89.220299, 17.0], [108.3591, 17.0], [156.185593, 17.0], [168.735199, 22.0], [213.047699, 17.0], [221.841705, 32.0], [248.731201, 21.0], [263.058502, 90.0], [278.082611, 181.0], [291.053802, 292.0], [303.158691, 48.0], [306.077209, 999.0], [320.094696, 42.0], [321.1008, 729.0], [336.123505, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 198.03 Da; putative annotation: N/A; putative formula: C6H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_45_pellet-9d_1_IR02_NA_158:scan:5730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350326", "EXTRACTSCAN": "28787", "SCANS": "28787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900010030-19aaea5051bfa22f630d"}, "peaks": [[64.022102, 75.0], [67.349701, 87.0], [67.379402, 69.0], [71.013397, 152.0], [75.634399, 84.0], [78.9589, 111.0], [83.712303, 71.0], [85.029503, 128.0], [89.436501, 75.0], [95.013901, 132.0], [98.139397, 84.0], [101.023804, 111.0], [113.024498, 999.0], [119.035103, 99.0], [161.045395, 379.0], [179.055206, 208.0], [196.938904, 139.0], [234.571106, 100.0], [341.110291, 184.0], [503.161987, 136.0], [560.921387, 95.0], [665.212585, 198.0], [768.33667, 93.0], [827.272217, 317.0], [863.265015, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 251.1601 Da; putative annotation: N/A; putative formula: C9H17N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_62LM_BESC-845-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run296:scan:567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350327", "EXTRACTSCAN": "28788", "SCANS": "28788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-c3b8c62b5269b65cba16"}, "peaks": [[57.033901, 11.0], [59.0131, 999.0], [60.016499, 100.0], [71.013298, 100.0], [72.016701, 18.0], [73.028999, 23.0], [85.029198, 33.0], [86.032799, 10.0], [89.024101, 36.0], [90.027603, 11.0], [95.013603, 12.0], [101.024597, 41.0], [102.027702, 15.0], [113.024399, 28.0], [119.034897, 11.0], [159.030197, 11.0], [161.0457, 68.0], [162.049393, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 122.0361 Da; putative annotation: N/A; putative formula: CH7N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_1:scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350328", "EXTRACTSCAN": "28789", "SCANS": "28789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3930000000-03e29578389485e4f038"}, "peaks": [[55.018902, 90.0], [57.034599, 92.0], [59.014801, 334.0], [68.999496, 42.0], [69.037598, 67.0], [73.029999, 52.0], [83.014397, 74.0], [83.051399, 37.0], [85.029099, 159.0], [87.0075, 94.0], [95.024399, 79.0], [96.025803, 40.0], [99.045303, 211.0], [101.031403, 163.0], [103.037498, 82.0], [109.065002, 42.0], [111.007797, 234.0], [111.0439, 64.0], [113.022903, 108.0], [121.065697, 22.0], [123.047997, 123.0], [125.0243, 260.0], [139.039001, 95.0], [141.021103, 120.0], [143.036804, 73.0], [149.057404, 74.0], [157.051804, 76.0], [163.007202, 52.0], [165.049896, 78.0], [167.038895, 431.0], [171.067993, 212.0], [175.035904, 161.0], [179.033096, 122.0], [181.051895, 54.0], [181.066101, 82.0], [185.046204, 330.0], [193.049393, 548.0], [199.057602, 86.0], [211.026001, 44.0], [211.062195, 294.0], [253.065994, 32.0], [271.038086, 33.0], [271.084198, 999.0], [271.096985, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 70.9917 Da; putative annotation: N/A; putative formula: C2H2NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_D:scan:1967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350329", "EXTRACTSCAN": "28790", "SCANS": "28790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-bfb17f9b6f172e011b68"}, "peaks": [[59.012402, 12.0], [108.044098, 181.0], [109.039497, 21.0], [110.0233, 34.0], [120.043999, 11.0], [137.0345, 466.0], [138.018799, 87.0], [138.054901, 999.0], [162.9879, 18.0], [163.013794, 15.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 148.9095 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2026_neg:scan:4935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350330", "EXTRACTSCAN": "28791", "SCANS": "28791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9800000000-e0c7a34361a7a5c39d0a"}, "peaks": [[55.018299, 31.0], [56.021702, 18.0], [57.034, 22.0], [58.037399, 14.0], [59.013302, 409.0], [60.016701, 126.0], [71.013496, 999.0], [71.024803, 12.0], [72.016899, 582.0], [72.992798, 17.0], [73.029198, 343.0], [74.032501, 215.0], [75.008499, 19.0], [83.013603, 72.0], [84.016998, 61.0], [85.029297, 315.0], [86.0327, 311.0], [87.008598, 32.0], [88.012001, 17.0], [89.0243, 50.0], [90.027702, 27.0], [95.013702, 44.0], [96.017097, 63.0], [97.029503, 11.0], [98.032799, 26.0], [99.008698, 125.0], [100.0121, 120.0], [101.0243, 544.0], [102.027702, 523.0], [113.0243, 372.0], [114.027603, 580.0], [116.906998, 11.0], [118.903999, 800.0], [119.907402, 108.0], [125.0242, 12.0], [126.027603, 30.0], [130.022705, 17.0], [143.034805, 10.0], [144.0383, 37.0], [159.0298, 40.0], [160.033096, 113.0], [161.045395, 92.0], [162.048798, 266.0], [190.044006, 25.0], [266.148285, 11.0], [301.536102, 11.0], [310.139008, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 759.9033 Da; putative annotation: N/A; putative formula: C18H18O25P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1548.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:E83-1-1-DI:scan:4086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350331", "EXTRACTSCAN": "28792", "SCANS": "28792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsi-0091601800-fe9f52886c7f7f8a6676"}, "peaks": [[211.996902, 23.0], [218.8405, 19.0], [253.217804, 56.0], [255.232697, 58.0], [271.486389, 18.0], [273.133911, 18.0], [281.248993, 633.0], [282.251495, 117.0], [283.263702, 489.0], [288.29361, 27.0], [288.435608, 18.0], [300.206604, 18.0], [317.543091, 20.0], [350.726898, 19.0], [391.225189, 57.0], [417.242096, 184.0], [419.257812, 611.0], [435.251801, 35.0], [435.461487, 19.0], [437.266602, 212.0], [534.096924, 21.0], [536.403625, 20.0], [605.857483, 22.0], [644.900085, 20.0], [673.482178, 73.0], [687.54657, 59.0], [688.549316, 34.0], [700.132874, 50.0], [700.530823, 53.0], [701.511597, 999.0], [728.560974, 58.0], [742.539978, 26.0], [744.553528, 61.0], [787.524414, 37.0], [788.548584, 95.0], [1051.148071, 22.0], [1198.275391, 24.0], [1243.104492, 20.0], [1355.904419, 134.0], [1390.271362, 21.0], [1396.035278, 23.0], [1481.792969, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 410.2171 Da; putative annotation: N/A; putative formula: C20H34N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350332", "EXTRACTSCAN": "28793", "SCANS": "28793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9300104000-989a4b1a40f4c7ddd4f3"}, "peaks": [[55.018101, 32.0], [57.033699, 77.0], [59.013, 162.0], [61.028702, 39.0], [67.017998, 13.0], [68.9972, 12.0], [71.0131, 211.0], [72.992401, 206.0], [73.028702, 18.0], [75.008102, 418.0], [79.956802, 46.0], [83.013199, 20.0], [85.028999, 326.0], [86.032303, 12.0], [87.0084, 55.0], [89.023903, 12.0], [92.083298, 24.0], [95.013496, 43.0], [96.959702, 12.0], [99.008301, 69.0], [101.0242, 142.0], [103.003601, 15.0], [105.055702, 35.0], [108.0215, 20.0], [113.024399, 133.0], [115.003502, 26.0], [117.019203, 20.0], [123.045097, 62.0], [129.019608, 13.0], [132.045502, 54.0], [138.032196, 18.0], [150.032394, 11.0], [151.0401, 62.0], [153.055603, 13.0], [162.056, 22.0], [163.0401, 16.0], [165.055801, 15.0], [175.024994, 25.0], [203.002106, 54.0], [212.002197, 66.0], [230.996796, 28.0], [233.013107, 16.0], [242.997406, 17.0], [427.218597, 163.0], [428.220612, 35.0], [469.232513, 22.0], [585.239075, 14.0], [603.250916, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 178.2635 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC78:scan:935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350333", "EXTRACTSCAN": "28794", "SCANS": "28794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-1129000000-155b5d4754f5b8a33751"}, "peaks": [[62.532398, 79.0], [91.905197, 384.0], [104.099602, 95.0], [112.983704, 170.0], [119.917297, 82.0], [123.067902, 94.0], [205.539703, 111.0], [218.930893, 101.0], [224.808105, 88.0], [251.456802, 95.0], [263.095093, 104.0], [276.091187, 92.0], [338.960602, 90.0], [355.156708, 108.0], [361.215393, 999.0], [362.220001, 133.0], [397.191711, 716.0], [397.253601, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-5-carboxamide (delta mass: 36.9954 Da; putative annotation: N/A; putative formula: C2H-1N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:13230_NEG:scan:4062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350334", "EXTRACTSCAN": "28795", "SCANS": "28795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-e5980b83adaf6d060c12"}, "peaks": [[127.030098, 80.0], [141.045807, 178.0], [142.029694, 168.0], [153.033203, 999.0], [154.041397, 13.0], [169.040802, 334.0], [181.002701, 30.0], [181.028198, 95.0], [196.025208, 12.0], [196.051498, 164.0], [196.087097, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 84.07 Da; putative annotation: N/A; putative formula: C4H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350335", "EXTRACTSCAN": "28796", "SCANS": "28796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0930000000-54ebe688045b6dd06751"}, "peaks": [[84.045998, 10.0], [128.0513, 46.0], [144.046204, 70.0], [146.061905, 999.0], [162.056793, 33.0], [172.041107, 100.0], [274.121002, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 244.1317 Da; putative annotation: N/A; putative formula: C12H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A12_swab_blank_pencil_Peach1:scan:1286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350336", "EXTRACTSCAN": "28797", "SCANS": "28797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-4900000000-5cc44cdaba38b28e9d34"}, "peaks": [[57.033901, 20.0], [59.0131, 817.0], [61.9879, 94.0], [69.034103, 15.0], [71.013496, 68.0], [73.029099, 396.0], [83.013496, 57.0], [83.050102, 15.0], [85.0289, 64.0], [87.008301, 24.0], [87.044403, 50.0], [97.029503, 40.0], [97.065697, 16.0], [99.008301, 16.0], [99.0448, 17.0], [101.0243, 32.0], [109.0662, 27.0], [111.009499, 25.0], [113.024597, 21.0], [115.039902, 24.0], [123.009499, 215.0], [123.045601, 28.0], [124.017197, 719.0], [125.024101, 69.0], [125.097298, 60.0], [135.046005, 31.0], [138.033096, 134.0], [139.039902, 999.0], [139.113098, 23.0], [141.093506, 18.0], [150.033493, 24.0], [151.040894, 25.0], [161.046402, 27.0], [165.056503, 98.0], [169.087708, 25.0], [181.051407, 17.0], [181.123093, 18.0], [183.102005, 26.0], [185.082703, 18.0], [187.097794, 717.0], [189.114105, 38.0], [199.133606, 38.0], [201.112793, 58.0], [209.078705, 42.0], [243.123093, 35.0], [261.135895, 45.0], [283.082794, 107.0], [357.11911, 16.0], [527.211975, 27.0], [545.229797, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(P-16:0_16:1) - (2-aminoethoxy)[3-[hexadec-1-en-1-yloxy]-2-[hexadec-9-enoyloxy]propoxy]phosphinic acid (delta mass: 36.1116 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "708.609000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:A2-2-3:scan:4649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350337", "EXTRACTSCAN": "28798", "SCANS": "28798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0192000000-28e48bbec4b4974036e8"}, "peaks": [[97.957001, 47.0], [100.618301, 58.0], [102.8237, 49.0], [114.345703, 48.0], [126.063004, 45.0], [133.864502, 49.0], [140.1548, 55.0], [145.209793, 58.0], [179.337204, 54.0], [211.601395, 60.0], [227.201996, 63.0], [227.322495, 56.0], [252.406403, 50.0], [253.217499, 999.0], [254.220993, 89.0], [255.232498, 72.0], [261.459686, 52.0], [281.247894, 373.0], [282.252014, 111.0], [284.657501, 50.0], [287.285797, 75.0], [287.746399, 51.0], [298.648895, 53.0], [303.449005, 99.0], [369.656586, 57.0], [369.870392, 54.0], [382.248291, 54.0], [385.715698, 52.0], [395.243103, 69.0], [396.246796, 171.0], [436.284393, 75.0], [464.311493, 56.0], [477.127197, 54.0], [593.024597, 59.0], [662.582581, 53.0], [672.497681, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 346.1621 Da; putative annotation: N/A; putative formula: C21H22N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:10220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350338", "EXTRACTSCAN": "28799", "SCANS": "28799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9700000000-fd51957084063d6a8eb9"}, "peaks": [[50.488098, 54.0], [50.611401, 56.0], [52.654999, 57.0], [59.013302, 526.0], [61.976501, 62.0], [62.130001, 57.0], [62.990898, 51.0], [63.124599, 49.0], [63.278, 51.0], [63.9445, 63.0], [64.082397, 64.0], [66.545998, 70.0], [71.013298, 344.0], [71.1054, 61.0], [73.137497, 61.0], [73.9375, 61.0], [78.2285, 66.0], [79.177399, 71.0], [80.559502, 61.0], [85.246002, 66.0], [88.941803, 67.0], [89.024101, 999.0], [89.662003, 60.0], [93.424202, 63.0], [93.754303, 64.0], [101.0243, 401.0], [112.985802, 107.0], [113.024597, 100.0], [119.034897, 89.0], [123.008499, 78.0], [125.0243, 191.0], [131.034805, 458.0], [149.045395, 541.0], [169.014099, 161.0], [175.935196, 70.0], [179.056702, 65.0], [191.056, 289.0], [198.3181, 69.0], [201.083298, 88.0], [327.526215, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 282.1465 Da; putative annotation: N/A; putative formula: C15H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350339", "EXTRACTSCAN": "28800", "SCANS": "28800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-7910000000-5acf266e8df2d104f817"}, "peaks": [[59.012501, 511.0], [71.012398, 595.0], [72.991699, 96.0], [73.028, 65.0], [73.039497, 47.0], [74.0233, 317.0], [83.012497, 70.0], [83.048599, 59.0], [85.028099, 291.0], [87.007401, 65.0], [89.023003, 826.0], [93.033096, 95.0], [95.012703, 71.0], [99.007202, 60.0], [101.023003, 379.0], [109.028397, 41.0], [111.0438, 77.0], [113.023102, 999.0], [113.059303, 60.0], [118.0494, 41.0], [119.0336, 260.0], [125.059502, 60.0], [129.102097, 508.0], [131.033707, 57.0], [135.0439, 60.0], [137.023102, 369.0], [143.033798, 58.0], [143.117798, 54.0], [151.037903, 75.0], [152.010605, 40.0], [153.054901, 53.0], [153.091507, 43.0], [161.023895, 114.0], [161.044495, 64.0], [162.026596, 61.0], [163.039703, 47.0], [169.097702, 60.0], [179.034698, 122.0], [186.123703, 80.0], [187.108398, 83.0], [197.044907, 104.0], [200.140198, 63.0], [209.044693, 246.0], [223.097, 77.0], [256.203888, 45.0], [269.102905, 70.0], [313.224487, 63.0], [357.212708, 172.0], [387.226288, 71.0], [431.151489, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 671.5825 Da; putative annotation: N/A; putative formula: C39H73N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.639000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:7647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350340", "EXTRACTSCAN": "28801", "SCANS": "28801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2402000190-80c12b72af4fbe83658e"}, "peaks": [[59.012402, 92.0], [71.012497, 75.0], [73.297401, 20.0], [81.540802, 12.0], [89.0233, 202.0], [101.023102, 141.0], [113.023201, 64.0], [113.297997, 13.0], [119.033897, 129.0], [136.663101, 14.0], [136.784103, 12.0], [142.803207, 14.0], [143.034195, 51.0], [161.044693, 76.0], [170.788406, 14.0], [179.055298, 110.0], [198.962204, 13.0], [255.232803, 66.0], [299.256805, 16.0], [327.230804, 115.0], [331.263092, 179.0], [642.580505, 66.0], [724.063599, 22.0], [790.536804, 211.0], [804.635681, 999.0], [850.460815, 26.0], [850.598083, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 92.0624 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_02469:scan:4356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350341", "EXTRACTSCAN": "28802", "SCANS": "28802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-6960000000-15b0408a466457f79390"}, "peaks": [[57.034199, 64.0], [59.013302, 999.0], [71.013603, 36.0], [71.049896, 35.0], [73.029198, 55.0], [83.050102, 29.0], [85.029404, 39.0], [85.066101, 25.0], [93.0345, 41.0], [95.050301, 65.0], [96.960197, 33.0], [97.065903, 57.0], [109.065697, 50.0], [111.081596, 29.0], [119.086601, 33.0], [121.065697, 30.0], [123.044601, 25.0], [123.081802, 26.0], [135.082108, 28.0], [137.006805, 63.0], [137.024399, 27.0], [137.060806, 83.0], [137.097107, 287.0], [139.076294, 37.0], [143.595001, 27.0], [147.081696, 44.0], [153.055893, 42.0], [153.092102, 60.0], [157.087097, 38.0], [163.076401, 52.0], [163.106003, 25.0], [163.112503, 146.0], [165.055405, 48.0], [165.091995, 48.0], [181.014206, 119.0], [181.050797, 69.0], [181.077194, 141.0], [181.087097, 291.0], [181.123398, 134.0], [204.986496, 27.0], [207.066605, 33.0], [208.976395, 49.0], [211.365494, 54.0], [225.005493, 188.0], [225.041306, 60.0], [225.055603, 54.0], [225.077103, 269.0], [225.091797, 70.0], [225.113098, 590.0], [225.126007, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxy-6-methoxy-1-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 69.9688 Da; putative annotation: N/A; putative formula: C2H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:5984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350342", "EXTRACTSCAN": "28803", "SCANS": "28803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1290000000-819b9c727e73b0454e66"}, "peaks": [[56.0994, 28.0], [56.5238, 26.0], [64.796402, 27.0], [67.939697, 25.0], [67.941498, 26.0], [73.554497, 31.0], [75.318802, 25.0], [81.291901, 26.0], [86.658401, 32.0], [87.375397, 28.0], [91.141602, 28.0], [92.2686, 26.0], [111.506798, 27.0], [115.217201, 30.0], [115.302803, 25.0], [122.883797, 32.0], [138.291901, 33.0], [143.574005, 30.0], [147.044998, 52.0], [175.039993, 66.0], [191.035095, 120.0], [193.929703, 28.0], [207.029907, 54.0], [217.013901, 41.0], [219.029999, 78.0], [235.024597, 138.0], [245.009201, 40.0], [263.019409, 999.0], [263.032898, 54.0], [264.022308, 140.0], [270.712311, 30.0], [307.008698, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 108.9576 Da; putative annotation: N/A; putative formula: CH4NO-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF47_NEG:scan:4537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350343", "EXTRACTSCAN": "28804", "SCANS": "28804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-4920000000-1c5222d512873cf5c056"}, "peaks": [[58.253502, 150.0], [65.002197, 140.0], [69.763901, 148.0], [70.110802, 166.0], [81.613899, 163.0], [94.939796, 152.0], [108.048103, 189.0], [111.881401, 164.0], [124.546898, 146.0], [130.354294, 141.0], [144.573502, 155.0], [165.402496, 167.0], [174.991302, 999.0], [217.001007, 490.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 58.0416 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301351_JF_TARA_TREC_SPE_DOM_012_Z00_PPL_1_Neg:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350344", "EXTRACTSCAN": "28805", "SCANS": "28805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003i-2920000000-7aa94ce448e6ca26e7e1"}, "peaks": [[57.0336, 129.0], [59.012901, 216.0], [69.033501, 57.0], [73.028603, 70.0], [79.956596, 66.0], [81.0336, 71.0], [83.049301, 100.0], [85.028603, 74.0], [87.007797, 73.0], [93.0336, 512.0], [93.070198, 81.0], [95.012802, 75.0], [95.049301, 162.0], [97.028397, 78.0], [107.049301, 113.0], [109.028603, 120.0], [109.065102, 197.0], [111.044502, 85.0], [119.0858, 85.0], [121.065201, 189.0], [123.044403, 129.0], [123.080704, 76.0], [125.059601, 90.0], [135.080902, 109.0], [137.023804, 397.0], [137.042892, 64.0], [137.060196, 421.0], [137.071106, 57.0], [137.096497, 657.0], [139.039597, 57.0], [139.075699, 347.0], [149.059998, 130.0], [151.075607, 62.0], [153.054993, 75.0], [153.0914, 130.0], [163.002808, 64.0], [163.014999, 60.0], [163.076004, 320.0], [163.111603, 101.0], [165.054703, 102.0], [181.014496, 242.0], [181.0495, 171.0], [181.086105, 887.0], [181.123093, 133.0], [207.065598, 158.0], [218.600098, 122.0], [225.003799, 133.0], [225.0392, 131.0], [225.076904, 999.0], [225.113205, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Vanillic acid 1-O-glucopyranoside (delta mass: 82.0027 Da; putative annotation: N/A; putative formula: H-2N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32RM_BESC-331-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run999:scan:4505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350345", "EXTRACTSCAN": "28806", "SCANS": "28806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-0900000000-31f0a645d47cbcd93ea5"}, "peaks": [[108.021698, 544.0], [122.037498, 48.0], [123.045197, 251.0], [152.011505, 650.0], [167.034897, 999.0], [249.038895, 15.0], [329.087708, 125.0], [351.069611, 16.0], [411.089691, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,8-Dihydroxy-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-6-carboxylic acid (delta mass: 7.8983 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Pre:scan:2713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350346", "EXTRACTSCAN": "28807", "SCANS": "28807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2390000000-5c89762b83da94b1a607"}, "peaks": [[54.6269, 47.0], [59.380501, 49.0], [62.400299, 43.0], [66.756104, 49.0], [77.105202, 49.0], [79.076103, 50.0], [85.219902, 45.0], [89.745003, 46.0], [93.665001, 54.0], [109.571602, 53.0], [137.860504, 48.0], [163.931198, 53.0], [177.359695, 47.0], [180.959106, 327.0], [183.716599, 62.0], [215.121597, 51.0], [224.949097, 999.0], [224.958893, 93.0], [225.952301, 146.0], [246.389404, 51.0], [261.038605, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,5-Dihydroxybenzoic acid (delta mass: 132.0056 Da; putative annotation: N/A; putative formula: C4H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:7711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350347", "EXTRACTSCAN": "28808", "SCANS": "28808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-1900000000-4b3d51afe07c6f87871c"}, "peaks": [[50.4436, 17.0], [51.1679, 18.0], [51.931, 19.0], [53.344601, 18.0], [53.881599, 17.0], [62.7971, 20.0], [63.8214, 21.0], [64.246399, 18.0], [70.181999, 17.0], [80.057899, 18.0], [81.034203, 53.0], [83.287498, 19.0], [91.286903, 19.0], [91.913902, 44.0], [93.034203, 26.0], [95.479698, 20.0], [97.029404, 24.0], [98.602203, 19.0], [99.760101, 19.0], [109.029404, 796.0], [110.0327, 31.0], [111.008698, 46.0], [111.144897, 18.0], [137.024307, 549.0], [138.027496, 46.0], [139.003693, 54.0], [139.039902, 999.0], [140.043304, 92.0], [140.319595, 19.0], [146.368607, 22.0], [149.995804, 31.0], [153.019302, 97.0], [154.0271, 87.0], [154.847, 20.0], [154.875198, 20.0], [155.034698, 36.0], [165.019196, 213.0], [166.0233, 23.0], [166.998199, 45.0], [169.050507, 87.0], [174.019501, 21.0], [182.0224, 56.0], [183.029694, 76.0], [197.045395, 198.0], [217.667801, 20.0], [223.226395, 21.0], [228.155304, 21.0], [241.035095, 31.0], [241.108002, 262.0], [270.214203, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 656.3083 Da; putative annotation: N/A; putative formula: C35H36N12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350348", "EXTRACTSCAN": "28809", "SCANS": "28809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9303000000-00f52dab8d076096ce83"}, "peaks": [[59.014099, 999.0], [71.014297, 125.0], [73.0298, 117.0], [74.601601, 36.0], [85.029999, 44.0], [89.024696, 57.0], [101.024902, 195.0], [113.025101, 104.0], [119.035896, 65.0], [145.8853, 44.0], [161.046402, 137.0], [164.464996, 40.0], [234.720306, 40.0], [236.368698, 41.0], [313.165802, 57.0], [331.17691, 372.0], [373.18811, 72.0], [427.407288, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Arabinose - 30.0 eV (delta mass: 206.2037 Da; putative annotation: N/A; putative formula: C15H26)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:496_1mgmL_neg:scan:2706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350349", "EXTRACTSCAN": "28810", "SCANS": "28810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1049000000-e3d9a3ee36c39a834f87"}, "peaks": [[56.717999, 39.0], [56.874199, 39.0], [59.012798, 344.0], [71.012901, 124.0], [71.049004, 52.0], [71.313202, 37.0], [71.4645, 39.0], [96.396103, 42.0], [113.022797, 47.0], [118.326202, 50.0], [159.920105, 45.0], [174.6875, 46.0], [213.150803, 46.0], [220.212402, 215.0], [223.205704, 77.0], [271.024597, 684.0], [283.227203, 292.0], [285.037109, 48.0], [286.048798, 198.0], [293.214813, 94.0], [293.250397, 179.0], [295.22879, 279.0], [309.247314, 48.0], [311.258392, 125.0], [319.227692, 369.0], [325.071289, 267.0], [337.238098, 810.0], [340.095306, 908.0], [354.981689, 72.0], [355.117798, 571.0], [355.156494, 32.0], [355.247101, 999.0], [355.286194, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Phenyl glucuronide from NIST14 (delta mass: 112.016 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:2595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350350", "EXTRACTSCAN": "28811", "SCANS": "28811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8910000000-ec5f3718fc0a8070b826"}, "peaks": [[59.012299, 381.0], [66.999603, 67.0], [71.012299, 218.0], [75.007301, 208.0], [79.784103, 64.0], [85.027802, 586.0], [85.595802, 62.0], [95.0121, 143.0], [99.007103, 217.0], [105.6222, 77.0], [113.022697, 506.0], [129.018097, 85.0], [139.038605, 226.0], [156.800797, 76.0], [161.023102, 999.0], [177.018494, 101.0], [205.050201, 366.0], [300.131195, 80.0], [375.385498, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-L-.gamma.-Glutamyl-L-leucine (delta mass: 17.9564 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:1325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350351", "EXTRACTSCAN": "28812", "SCANS": "28812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0920000000-96985176b1ea7096fff5"}, "peaks": [[74.024902, 11.0], [82.030403, 22.0], [127.051498, 14.0], [128.035904, 999.0], [148.043503, 353.0], [148.054901, 19.0], [149.071899, 11.0], [167.0811, 99.0], [173.427002, 10.0], [197.074707, 16.0], [197.128799, 12.0], [211.071396, 11.0], [215.085602, 38.0], [241.064102, 101.0], [241.119293, 58.0], [251.715195, 12.0], [259.075806, 200.0], [277.087585, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isomaltose (delta mass: 194.0575 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350352", "EXTRACTSCAN": "28813", "SCANS": "28813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdk-3920000000-205479f6c29e4fbbfbab"}, "peaks": [[59.012501, 185.0], [61.987, 258.0], [71.012398, 215.0], [72.991699, 36.0], [73.027901, 59.0], [83.012398, 44.0], [85.028099, 109.0], [87.007202, 50.0], [89.023003, 192.0], [99.007202, 45.0], [101.023102, 211.0], [109.028198, 169.0], [113.023003, 123.0], [119.0336, 103.0], [121.028198, 294.0], [125.0233, 26.0], [135.030106, 23.0], [135.0439, 91.0], [137.022903, 39.0], [138.031494, 26.0], [139.038895, 24.0], [143.033905, 42.0], [153.054504, 436.0], [161.023193, 52.0], [161.044296, 86.0], [164.083298, 153.0], [165.090805, 124.0], [179.033401, 65.0], [182.021393, 59.0], [187.039307, 22.0], [193.049805, 114.0], [197.044601, 999.0], [207.101501, 23.0], [211.060303, 29.0], [219.065994, 82.0], [224.032196, 33.0], [239.055206, 162.0], [243.065598, 307.0], [255.065598, 146.0], [261.077301, 26.0], [269.084412, 33.0], [279.088806, 27.0], [297.075897, 40.0], [299.076813, 37.0], [313.07019, 24.0], [327.146515, 27.0], [329.102814, 32.0], [341.065704, 23.0], [359.078308, 52.0], [373.091705, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Dihydroxy-3,5,6-trimethylbenzoic acid (delta mass: 162.1422 Da; putative annotation: N/A; putative formula: C12H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:1072", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350353", "EXTRACTSCAN": "28814", "SCANS": "28814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0906000000-f41ac6695791fb895ca2"}, "peaks": [[71.014198, 17.0], [101.024803, 12.0], [151.077194, 999.0], [177.056503, 145.0], [179.1082, 16.0], [195.067093, 95.0], [245.155701, 24.0], [311.203888, 21.0], [313.218811, 38.0], [339.197296, 51.0], [357.071991, 17.0], [357.120514, 702.0], [357.204498, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosamine 1-phosphate (delta mass: 501.3304 Da; putative annotation: N/A; putative formula: C26H47NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:4869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350354", "EXTRACTSCAN": "28815", "SCANS": "28815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4010010900-b99859b3dbe3b77e6e93"}, "peaks": [[78.959, 418.0], [84.374802, 51.0], [96.969597, 31.0], [240.027603, 22.0], [258.038391, 125.0], [264.029388, 11.0], [452.169403, 20.0], [571.226624, 41.0], [580.290283, 67.0], [589.23761, 49.0], [598.296326, 12.0], [631.247925, 34.0], [741.358398, 12.0], [759.36853, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenyl glucuronide (delta mass: 176.0257 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:3523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350355", "EXTRACTSCAN": "28816", "SCANS": "28816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1901000000-6d442ee7639d41e463ac"}, "peaks": [[59.013599, 24.0], [71.013702, 13.0], [72.993103, 17.0], [75.008598, 22.0], [85.029404, 51.0], [95.013802, 17.0], [99.008698, 21.0], [103.003601, 23.0], [113.024399, 247.0], [117.019203, 10.0], [175.024704, 87.0], [182.016098, 21.0], [182.027893, 999.0], [269.060211, 103.0], [340.049103, 10.0], [358.060303, 239.0], [445.091705, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 61.0841 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_mix500_neg_CE90:scan:4695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350356", "EXTRACTSCAN": "28817", "SCANS": "28817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-a787ae4c117b8d5aade6"}, "peaks": [[65.9981, 16.0], [77.039398, 97.0], [93.0345, 31.0], [103.055199, 12.0], [121.029404, 81.0], [122.037201, 40.0], [123.044998, 10.0], [134.024704, 999.0], [134.053497, 10.0], [135.032501, 48.0], [135.044907, 25.0], [136.040207, 62.0], [138.019501, 37.0], [145.029404, 15.0], [146.024597, 12.0], [146.037201, 24.0], [147.045105, 24.0], [148.040298, 44.0], [149.0242, 41.0], [150.056, 15.0], [151.027405, 20.0], [151.076294, 22.0], [160.040298, 16.0], [162.019608, 124.0], [163.027496, 49.0], [163.039597, 21.0], [164.0354, 23.0], [164.047699, 31.0], [176.035202, 99.0], [177.043106, 35.0], [178.050903, 62.0], [179.022293, 26.0], [192.066498, 20.0], [193.025299, 110.0], [194.0457, 60.0], [207.041107, 12.0], [209.020294, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 252.1727 Da; putative annotation: N/A; putative formula: C15H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D1:scan:1041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350357", "EXTRACTSCAN": "28818", "SCANS": "28818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kh0-9500100000-f3bef0972bf74bbbd798"}, "peaks": [[51.0527, 114.0], [55.678398, 118.0], [59.013302, 764.0], [60.678398, 108.0], [71.013397, 694.0], [73.028999, 256.0], [76.917099, 124.0], [83.013702, 180.0], [85.029099, 416.0], [87.044998, 156.0], [89.024101, 477.0], [89.308403, 124.0], [94.827599, 151.0], [97.066299, 127.0], [97.643097, 119.0], [101.024399, 999.0], [113.024498, 417.0], [118.861801, 131.0], [125.097099, 241.0], [161.0457, 167.0], [161.355392, 132.0], [162.651306, 144.0], [187.097702, 375.0], [206.693298, 142.0], [427.104095, 149.0], [431.229614, 695.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 175.896 Da; putative annotation: N/A; putative formula: H6O-1P6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B12_Apple_Apple2:scan:15", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350358", "EXTRACTSCAN": "28819", "SCANS": "28819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05tr-8953000000-781da8babe8c41801d67"}, "peaks": [[57.033798, 29.0], [59.013, 187.0], [61.0098, 158.0], [69.033798, 33.0], [71.013496, 796.0], [72.992897, 123.0], [73.028999, 130.0], [83.013397, 48.0], [84.013702, 34.0], [85.010101, 327.0], [85.029404, 338.0], [87.008102, 31.0], [89.024002, 77.0], [95.014099, 77.0], [97.029198, 86.0], [99.009102, 29.0], [99.025803, 41.0], [101.0242, 212.0], [109.029404, 28.0], [113.024399, 507.0], [114.027, 33.0], [115.003502, 181.0], [115.021004, 273.0], [125.024101, 35.0], [127.020699, 45.0], [129.019394, 40.0], [129.036194, 44.0], [131.034897, 71.0], [145.031693, 38.0], [157.031998, 67.0], [158.035294, 28.0], [163.061707, 34.0], [171.048004, 81.0], [175.024597, 71.0], [181.071793, 31.0], [187.041595, 72.0], [188.045502, 42.0], [188.062607, 75.0], [189.057404, 643.0], [193.0345, 55.0], [206.071503, 111.0], [207.068298, 999.0], [235.047607, 29.0], [248.083496, 33.0], [249.077805, 310.0], [279.091187, 244.0], [285.005615, 44.0], [309.099792, 155.0], [368.114014, 87.0], [369.121185, 733.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 88.0887 Da; putative annotation: N/A; putative formula: CH8N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample9_L1_Media_SNNEG:scan:2426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350359", "EXTRACTSCAN": "28820", "SCANS": "28820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-2490000000-d357334d49f5eabf8fe1"}, "peaks": [[50.359299, 57.0], [57.033501, 76.0], [57.444401, 60.0], [59.012798, 95.0], [59.8759, 49.0], [64.4217, 64.0], [64.426102, 58.0], [74.901901, 56.0], [79.641197, 61.0], [80.255203, 52.0], [83.049103, 64.0], [122.989899, 75.0], [165.1297, 85.0], [166.979599, 105.0], [167.034805, 79.0], [167.050201, 61.0], [167.106796, 114.0], [167.143204, 157.0], [179.107697, 73.0], [183.101807, 77.0], [193.014297, 63.0], [193.122299, 246.0], [193.489502, 56.0], [211.039001, 106.0], [211.074707, 83.0], [211.133804, 784.0], [220.994202, 129.0], [237.004105, 159.0], [237.111603, 116.0], [255.0681, 182.0], [255.124405, 999.0], [255.156998, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 120.0299 Da; putative annotation: N/A; putative formula: C2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A3_RA3_01_2965:scan:401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350360", "EXTRACTSCAN": "28821", "SCANS": "28821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0111900000-80aaac83d9e1f21f1723"}, "peaks": [[126.636398, 70.0], [129.053894, 82.0], [215.097198, 26.0], [220.538498, 41.0], [269.118011, 44.0], [294.0867, 27.0], [325.151093, 94.0], [357.170807, 68.0], [417.196991, 999.0], [417.29071, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLNEURAMINATE (delta mass: 193.0323 Da; putative annotation: N/A; putative formula: C8H9N3O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350361", "EXTRACTSCAN": "28822", "SCANS": "28822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-6901100000-9a6c500fc431541f585d"}, "peaks": [[57.034199, 99.0], [59.828999, 66.0], [62.753502, 64.0], [78.091499, 71.0], [83.807404, 79.0], [87.008797, 789.0], [88.012001, 171.0], [92.062798, 133.0], [119.034599, 94.0], [129.019501, 999.0], [130.022202, 379.0], [158.087799, 77.0], [170.0457, 154.0], [171.048706, 90.0], [180.053894, 77.0], [191.020401, 329.0], [308.100098, 106.0], [309.100189, 110.0], [339.797302, 92.0], [421.066803, 164.0], [470.373291, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 43.9903 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:4_Col_0h:scan:2871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350362", "EXTRACTSCAN": "28823", "SCANS": "28823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-b46545a209a5914606fb"}, "peaks": [[50.669399, 48.0], [51.206501, 48.0], [55.585201, 42.0], [59.012798, 999.0], [61.001499, 53.0], [62.471001, 44.0], [62.5327, 45.0], [63.663502, 45.0], [67.259499, 56.0], [71.012802, 638.0], [73.028702, 44.0], [79.114098, 45.0], [85.028603, 161.0], [87.008003, 317.0], [87.140701, 48.0], [89.023399, 439.0], [93.0336, 94.0], [95.013199, 50.0], [101.023499, 268.0], [104.717499, 55.0], [110.613998, 45.0], [113.023499, 387.0], [119.034401, 200.0], [124.021797, 287.0], [126.9552, 48.0], [128.082397, 55.0], [137.023895, 355.0], [206.178497, 43.0], [216.007294, 44.0], [216.921402, 81.0], [238.113403, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304667 14,15-Dehydro-16-epi-vincamine (delta mass: 40.1174 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project07_P1_A_e9f2ed7d-d4ce-46a9-ada8-327c51d1b0ac_L_004_NEG_26Oct17_Lola-WCSH5805:scan:106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350363", "EXTRACTSCAN": "28824", "SCANS": "28824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0019000000-2f8dde91af0684ad0fb5"}, "peaks": [[294.249512, 89.0], [297.144012, 224.0], [309.259308, 66.0], [331.258514, 999.0], [333.294495, 157.0], [351.176208, 105.0], [364.101715, 108.0], [370.965088, 175.0], [373.313202, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 23.0448 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085506:UDN_BG_A_C_Mayo048_pool_L_101_NEG_18Mar17_Lola-WCSH7906:scan:1440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350364", "EXTRACTSCAN": "28825", "SCANS": "28825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0190000000-312a7cae741dbe2ebb12"}, "peaks": [[83.286499, 28.0], [99.186501, 35.0], [111.1614, 31.0], [139.329102, 95.0], [141.013702, 42.0], [165.0784, 37.0], [167.027206, 27.0], [169.417892, 45.0], [171.070602, 45.0], [179.190308, 18.0], [181.197998, 20.0], [185.030502, 38.0], [191.239105, 31.0], [199.062805, 43.0], [203.145203, 41.0], [207.102707, 37.0], [211.110306, 45.0], [227.159103, 150.0], [243.171097, 103.0], [246.967697, 103.0], [253.183304, 82.0], [263.158112, 125.0], [265.208099, 327.0], [267.442108, 95.0], [277.996185, 49.0], [281.215515, 999.0], [284.127106, 69.0], [289.100494, 156.0], [295.191986, 20.0], [297.273407, 71.0], [299.021698, 11.0], [307.263, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 414.3498 Da; putative annotation: N/A; putative formula: C28H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098403_n:scan:2675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350365", "EXTRACTSCAN": "28826", "SCANS": "28826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-6900010000-38134d7a2bd1850f1fed"}, "peaks": [[56.260399, 24.0], [57.033001, 39.0], [59.012402, 153.0], [64.062202, 26.0], [64.409203, 27.0], [69.417099, 30.0], [71.012398, 71.0], [72.9916, 403.0], [73.604301, 27.0], [74.870399, 25.0], [75.007301, 254.0], [85.027901, 296.0], [87.007401, 37.0], [89.022903, 59.0], [95.0121, 121.0], [95.786903, 28.0], [99.007103, 92.0], [105.017899, 999.0], [112.9841, 57.0], [113.022903, 515.0], [115.038696, 32.0], [117.0177, 68.0], [129.017593, 59.0], [149.059601, 369.0], [161.008194, 120.0], [175.023499, 115.0], [277.218689, 38.0], [398.319885, 54.0], [412.011414, 30.0], [413.341187, 57.0], [518.416382, 35.0], [589.363525, 201.0], [589.44812, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 306.2709 Da; putative annotation: N/A; putative formula: C24H34O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:13200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350366", "EXTRACTSCAN": "28827", "SCANS": "28827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vr-9761200000-d839276965b0b6d11fc8"}, "peaks": [[55.042099, 53.0], [59.0121, 51.0], [59.013199, 593.0], [66.161201, 72.0], [71.013199, 279.0], [73.028999, 178.0], [75.008102, 65.0], [75.069, 63.0], [75.6595, 54.0], [83.049599, 76.0], [85.028999, 205.0], [87.008301, 95.0], [89.024002, 131.0], [91.9132, 142.0], [95.013397, 102.0], [101.0242, 179.0], [113.0243, 691.0], [120.063904, 70.0], [125.024498, 122.0], [125.926399, 67.0], [133.505005, 70.0], [143.035202, 63.0], [156.702805, 67.0], [161.045502, 70.0], [169.013901, 162.0], [176.317001, 68.0], [176.6138, 76.0], [191.774994, 67.0], [201.285202, 63.0], [219.697098, 64.0], [221.650803, 87.0], [237.186493, 95.0], [261.905212, 69.0], [277.21701, 999.0], [278.220795, 162.0], [291.232513, 102.0], [319.22821, 182.0], [349.236786, 77.0], [419.977814, 75.0], [485.292511, 118.0], [485.323914, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 17.8365 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.877000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180711_JJ_JS_Wildermuth_TimeCrs2_171231_QE119_683775-924_USHXG01081_NEG_MSMS-v2_Medicago-00h-2_IR002__101:scan:5393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350367", "EXTRACTSCAN": "28828", "SCANS": "28828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8900000000-6cef4ed02a4851575979"}, "peaks": [[57.032902, 71.0], [59.012199, 564.0], [61.986599, 332.0], [71.012199, 180.0], [72.991699, 50.0], [75.007103, 999.0], [75.011101, 49.0], [85.027702, 78.0], [87.007202, 59.0], [89.022697, 53.0], [92.050003, 44.0], [99.007004, 67.0], [102.921501, 44.0], [111.006798, 67.0], [111.066101, 31.0], [112.436501, 29.0], [117.375099, 29.0], [118.916603, 74.0], [129.018097, 604.0], [142.594406, 37.0], [150.886505, 624.0], [159.0289, 190.0], [165.756195, 33.0], [171.419296, 29.0], [187.347305, 33.0], [194.876907, 198.0], [195.050003, 677.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 52.0311 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_C1:scan:484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350368", "EXTRACTSCAN": "28829", "SCANS": "28829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-9230000000-c3adde45abda0752c565"}, "peaks": [[59.013599, 999.0], [68.9981, 39.0], [69.034401, 94.0], [71.013702, 113.0], [72.598396, 23.0], [78.959, 88.0], [89.024101, 20.0], [90.933296, 52.0], [91.0401, 39.0], [97.029404, 519.0], [97.065903, 22.0], [123.045303, 52.0], [125.060303, 95.0], [125.097298, 52.0], [137.061096, 23.0], [141.056198, 39.0], [142.855804, 22.0], [143.071396, 26.0], [151.040298, 25.0], [151.860992, 20.0], [159.491806, 22.0], [169.050797, 86.0], [187.097198, 83.0], [204.9216, 27.0], [243.087097, 638.0], [253.024002, 20.0], [261.007812, 30.0], [261.097992, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 200.0685 Da; putative annotation: N/A; putative formula: C9H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:1963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350369", "EXTRACTSCAN": "28830", "SCANS": "28830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7409000000-9cd583aed6e3fa63f318"}, "peaks": [[57.033199, 31.0], [59.0126, 292.0], [59.1236, 22.0], [67.017601, 24.0], [71.012604, 98.0], [72.991898, 33.0], [73.028099, 31.0], [75.0075, 185.0], [80.963799, 20.0], [83.012703, 42.0], [85.028198, 109.0], [87.0075, 59.0], [95.048798, 30.0], [97.027901, 29.0], [99.0075, 47.0], [109.0644, 37.0], [111.007202, 24.0], [111.080002, 69.0], [127.002296, 51.0], [129.0177, 78.0], [132.791901, 20.0], [153.053894, 28.0], [155.070297, 118.0], [159.027802, 20.0], [195.049805, 53.0], [197.043793, 43.0], [199.060501, 70.0], [200.323395, 20.0], [215.055099, 31.0], [237.439804, 24.0], [245.948593, 23.0], [333.118011, 88.0], [352.509613, 22.0], [359.098999, 36.0], [377.010895, 31.0], [377.058411, 43.0], [377.108185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100485 (-)Shikimic acid|shikimate|3,4,5-Trihydroxy-1-cyclohexene-1-carboxylic acid|(3R,4S,5R)-(?)-3,4,5-Trihydroxy-1-cyclohexenecarboxylic acid|(-)-Shikimic acid (delta mass: 122.1095 Da; putative annotation: N/A; putative formula: C9H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20_DHA_ester_V70_F2:scan:1522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350370", "EXTRACTSCAN": "28831", "SCANS": "28831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n30-7890000000-f399590789c3a2116b0d"}, "peaks": [[57.034401, 66.0], [58.005901, 80.0], [59.013699, 237.0], [69.0345, 46.0], [71.013702, 45.0], [73.029404, 189.0], [81.034401, 180.0], [83.050102, 164.0], [84.0215, 540.0], [85.029404, 123.0], [93.070801, 53.0], [95.050102, 99.0], [97.029602, 33.0], [97.066002, 33.0], [99.045097, 77.0], [106.042297, 49.0], [107.050201, 69.0], [109.029503, 35.0], [109.065804, 89.0], [110.0373, 75.0], [111.045097, 84.0], [119.050201, 33.0], [119.086502, 37.0], [121.065903, 34.0], [121.102097, 88.0], [125.060799, 35.0], [133.065704, 51.0], [133.102203, 51.0], [135.081406, 63.0], [147.081406, 45.0], [147.118103, 49.0], [151.076508, 33.0], [153.092194, 72.0], [159.081497, 57.0], [161.097198, 619.0], [171.118195, 37.0], [179.107498, 35.0], [179.144104, 49.0], [187.112701, 45.0], [189.128601, 204.0], [193.123398, 140.0], [197.133896, 34.0], [207.139099, 232.0], [215.144196, 999.0], [233.118301, 158.0], [241.122894, 35.0], [251.128998, 500.0], [259.134094, 244.0], [277.144501, 60.0], [295.155487, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 128.0839 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350371", "EXTRACTSCAN": "28832", "SCANS": "28832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9411000000-6a81488e01ff17aee6db"}, "peaks": [[57.033501, 286.0], [59.012798, 388.0], [68.997101, 59.0], [69.033699, 195.0], [71.012901, 334.0], [72.992104, 125.0], [73.028503, 159.0], [75.007797, 999.0], [78.815903, 52.0], [78.958099, 177.0], [79.956398, 101.0], [80.964203, 216.0], [81.033203, 79.0], [83.012802, 104.0], [85.028503, 417.0], [87.007797, 418.0], [97.028603, 121.0], [99.007797, 232.0], [101.023598, 86.0], [109.028702, 84.0], [109.064697, 81.0], [111.008202, 280.0], [113.023102, 155.0], [125.058998, 62.0], [127.075401, 138.0], [129.018494, 795.0], [138.055405, 63.0], [140.148499, 57.0], [149.313202, 46.0], [161.095505, 72.0], [173.096893, 86.0], [175.792801, 57.0], [181.086197, 59.0], [182.043594, 50.0], [217.122894, 86.0], [220.507797, 264.0], [221.955597, 51.0], [243.100098, 59.0], [261.081787, 89.0], [261.115387, 113.0], [273.088806, 68.0], [294.292297, 49.0], [305.070496, 190.0], [305.111511, 477.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RESORCINOL MONOACETATE (delta mass: 190.0264 Da; putative annotation: N/A; putative formula: C10H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098435_n:scan:1067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350372", "EXTRACTSCAN": "28833", "SCANS": "28833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06u5-4932000000-dfa4a7e06b86b9bbdee9"}, "peaks": [[53.332001, 61.0], [53.396599, 89.0], [57.032799, 108.0], [59.012199, 362.0], [60.162399, 68.0], [62.556099, 86.0], [71.012398, 154.0], [73.027603, 133.0], [83.048599, 381.0], [85.027802, 141.0], [87.0439, 95.0], [89.023102, 103.0], [96.958397, 181.0], [97.028099, 87.0], [97.064301, 188.0], [99.043503, 289.0], [109.028, 999.0], [109.064301, 93.0], [111.043404, 108.0], [113.323898, 84.0], [125.059097, 129.0], [125.095497, 119.0], [127.039101, 191.0], [135.043594, 484.0], [139.074799, 94.0], [142.591904, 94.0], [145.028198, 588.0], [151.039703, 123.0], [153.789505, 94.0], [161.022797, 258.0], [161.059494, 583.0], [172.732605, 99.0], [179.033997, 600.0], [187.039398, 210.0], [197.044907, 153.0], [205.049805, 128.0], [231.123703, 110.0], [253.051605, 129.0], [255.066803, 325.0], [273.136292, 120.0], [281.04541, 574.0], [297.076691, 508.0], [297.171112, 256.0], [323.185486, 98.0], [341.066101, 543.0], [341.103912, 430.0], [341.161285, 348.0], [341.197601, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 384.1777 Da; putative annotation: 6-(3-(.beta.-D-Glucopyranosyloxy)butyl)-5,5-dimethyl-3-oxocyclohex-1-ene-1-carboxylic acid; putative formula: C19H28O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350373", "EXTRACTSCAN": "28834", "SCANS": "28834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9630000000-2e539156716bb6573ae8"}, "peaks": [[55.017601, 27.0], [57.0331, 33.0], [58.004601, 27.0], [59.012501, 729.0], [61.9869, 25.0], [69.033302, 16.0], [71.012398, 694.0], [72.991699, 46.0], [73.028099, 143.0], [81.032997, 15.0], [83.012497, 78.0], [85.022903, 16.0], [85.028099, 361.0], [87.007301, 66.0], [89.023003, 783.0], [91.796799, 15.0], [91.802399, 13.0], [93.033203, 21.0], [95.012398, 111.0], [97.028297, 53.0], [99.007301, 61.0], [101.016197, 15.0], [101.023003, 497.0], [101.0299, 15.0], [109.028297, 17.0], [111.007301, 18.0], [113.023003, 999.0], [114.026604, 19.0], [115.038696, 14.0], [119.033699, 273.0], [121.028297, 13.0], [125.023201, 48.0], [131.033493, 36.0], [135.043793, 27.0], [137.023102, 59.0], [143.0336, 54.0], [149.044601, 19.0], [161.023193, 13.0], [161.044403, 76.0], [161.057602, 14.0], [179.055206, 54.0], [185.059494, 18.0], [207.1017, 36.0], [221.065903, 192.0], [225.1129, 23.0], [284.032898, 22.0], [285.040009, 942.0], [286.043488, 68.0], [369.154907, 25.0], [531.209229, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 204.0785 Da; putative annotation: 2-(3-Methylbenzyl)butanedioic acid; putative formula: C12H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098448_n:scan:803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350374", "EXTRACTSCAN": "28835", "SCANS": "28835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9341040000-63f6dc497ac95011301a"}, "peaks": [[59.009701, 27.0], [59.012402, 460.0], [71.012398, 368.0], [72.9916, 28.0], [73.028, 44.0], [85.028099, 61.0], [87.006897, 25.0], [89.023003, 609.0], [97.999496, 999.0], [99.0075, 109.0], [101.023003, 213.0], [111.007401, 28.0], [113.022697, 103.0], [115.002502, 26.0], [119.033699, 93.0], [125.023399, 227.0], [131.034103, 62.0], [131.070602, 36.0], [143.033798, 29.0], [149.044601, 53.0], [161.045807, 29.0], [168.042496, 46.0], [183.065399, 48.0], [191.055801, 44.0], [203.070404, 83.0], [229.0867, 28.0], [231.102707, 34.0], [233.065994, 216.0], [244.110901, 41.0], [247.097504, 99.0], [259.097107, 27.0], [262.121307, 300.0], [267.124695, 87.0], [275.093811, 60.0], [277.145905, 34.0], [288.101105, 53.0], [291.125214, 67.0], [293.088013, 273.0], [303.124695, 29.0], [306.112793, 30.0], [307.117004, 32.0], [315.069702, 36.0], [321.135193, 77.0], [339.142792, 29.0], [347.1138, 95.0], [365.126404, 42.0], [429.175995, 51.0], [501.19809, 40.0], [527.177612, 338.0], [545.188416, 881.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methoxy-1,4-benzenediol (delta mass: 78.9499 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_86_Top10_posneg:scan:2174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350375", "EXTRACTSCAN": "28836", "SCANS": "28836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9500000000-de5d8ead588d1df3cad0"}, "peaks": [[79.956299, 125.0], [79.956703, 294.0], [79.957001, 479.0], [79.957397, 557.0], [79.957703, 392.0], [79.958, 209.0], [80.9645, 108.0], [80.964897, 174.0], [80.965202, 191.0], [80.965599, 129.0], [80.965897, 64.0], [95.012299, 64.0], [95.012703, 201.0], [95.0131, 480.0], [95.013603, 787.0], [95.014, 913.0], [95.014503, 644.0], [95.0149, 345.0], [95.015297, 93.0], [95.951401, 74.0], [95.951897, 126.0], [95.952301, 159.0], [95.952797, 120.0], [95.953201, 68.0], [96.959, 125.0], [96.959396, 259.0], [96.9599, 404.0], [96.960297, 411.0], [96.9608, 266.0], [96.961197, 127.0], [109.028603, 81.0], [109.029198, 129.0], [109.029701, 133.0], [109.030296, 85.0], [123.007004, 194.0], [123.007599, 500.0], [123.008301, 832.0], [123.008904, 999.0], [123.009598, 728.0], [123.010201, 406.0], [123.010902, 123.0], [137.023605, 88.0], [137.024307, 126.0], [137.025101, 109.0], [137.025803, 65.0], [188.985397, 88.0], [188.986603, 108.0], [188.987793, 80.0], [202.965897, 80.0], [202.9673, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 83.9281 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.918000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ162_neg_1:scan:4727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350376", "EXTRACTSCAN": "28837", "SCANS": "28837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2095000000-1ab838f13f9c977e1d6f"}, "peaks": [[53.426701, 29.0], [63.922401, 29.0], [74.499199, 34.0], [78.917801, 70.0], [80.915802, 279.0], [83.536003, 28.0], [96.959198, 57.0], [178.997604, 61.0], [179.198395, 32.0], [202.817093, 36.0], [214.917206, 86.0], [222.024399, 99.0], [228.990402, 42.0], [230.911804, 52.0], [238.994202, 36.0], [239.020004, 84.0], [250.893402, 238.0], [256.891296, 84.0], [256.98349, 61.0], [258.907104, 999.0], [278.986115, 75.0], [282.920013, 79.0], [286.9021, 62.0], [294.980896, 62.0], [302.984589, 235.0], [314.989685, 39.0], [318.928986, 233.0], [319.227112, 41.0], [322.992889, 265.0], [342.986511, 160.0], [362.995911, 97.0], [363.216187, 56.0], [363.259796, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 680.5992 Da; putative annotation: N/A; putative formula: C41H81N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.655000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:29363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350377", "EXTRACTSCAN": "28838", "SCANS": "28838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114l-8970004000-3ecbbc607717bb0e10ee"}, "peaks": [[50.517101, 42.0], [53.5028, 46.0], [59.014, 999.0], [59.0158, 62.0], [71.014, 252.0], [71.392998, 40.0], [73.029701, 101.0], [73.544998, 44.0], [77.5355, 41.0], [85.029701, 76.0], [86.061401, 123.0], [87.009201, 82.0], [89.024803, 187.0], [99.009102, 277.0], [100.016899, 721.0], [101.024597, 398.0], [113.024498, 75.0], [116.495697, 46.0], [119.035599, 120.0], [125.024803, 79.0], [127.077103, 47.0], [129.492798, 47.0], [139.077301, 46.0], [141.017593, 94.0], [151.076706, 259.0], [161.046097, 116.0], [169.087799, 151.0], [175.858597, 45.0], [178.048996, 165.0], [224.851593, 53.0], [236.063797, 49.0], [241.218094, 866.0], [241.233002, 77.0], [242.221802, 355.0], [249.223007, 116.0], [253.218399, 54.0], [255.2332, 78.0], [262.272003, 43.0], [268.321899, 46.0], [279.233612, 65.0], [281.249512, 306.0], [334.313995, 49.0], [489.3461, 87.0], [490.351501, 97.0], [612.538025, 767.0], [618.392273, 52.0], [635.404175, 52.0], [636.406189, 214.0], [792.60022, 161.0], [844.713013, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 429.3088 Da; putative annotation: N/A; putative formula: C23H43NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "608.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350378", "EXTRACTSCAN": "28839", "SCANS": "28839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9600160000-f71b7df0d7ff979b0cc2"}, "peaks": [[50.907101, 81.0], [50.999599, 82.0], [58.616699, 89.0], [59.012901, 378.0], [59.150398, 103.0], [71.013199, 394.0], [84.050499, 91.0], [85.028999, 239.0], [89.023399, 104.0], [91.8909, 122.0], [101.024101, 604.0], [103.003098, 142.0], [113.0243, 225.0], [130.816299, 104.0], [161.045303, 131.0], [287.861115, 100.0], [403.303497, 188.0], [527.082825, 130.0], [565.359619, 999.0], [598.98291, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-hydroxyphenylacetic acid CollisionEnergy:205060 (delta mass: 55.9894 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097018_n:scan:303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350379", "EXTRACTSCAN": "28840", "SCANS": "28840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1940000000-150ecd2cc712c728cec4"}, "peaks": [[54.829102, 35.0], [55.886101, 31.0], [57.974098, 125.0], [59.382801, 30.0], [61.368198, 34.0], [66.091904, 36.0], [72.495201, 31.0], [78.957603, 185.0], [88.143204, 40.0], [93.032799, 44.0], [106.754303, 40.0], [109.028397, 53.0], [113.006302, 46.0], [115.771202, 51.0], [118.991501, 59.0], [120.043999, 71.0], [123.043701, 49.0], [135.044006, 125.0], [136.015503, 366.0], [139.0392, 51.0], [149.023605, 64.0], [151.039398, 112.0], [153.053101, 42.0], [161.023499, 50.0], [162.981796, 119.0], [163.002899, 56.0], [163.038696, 491.0], [164.010696, 163.0], [164.034607, 108.0], [179.033997, 126.0], [179.070999, 45.0], [189.018097, 203.0], [192.005707, 78.0], [192.041504, 104.0], [193.785004, 39.0], [206.854095, 48.0], [206.989197, 80.0], [207.029099, 999.0], [207.064407, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 408.1299 Da; putative annotation: N/A; putative formula: C15H25N2O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B2:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350380", "EXTRACTSCAN": "28841", "SCANS": "28841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9400000000-139d8c17b5fff20378fa"}, "peaks": [[56.877201, 17.0], [58.158298, 26.0], [59.014099, 191.0], [69.035103, 19.0], [71.014297, 112.0], [72.993599, 64.0], [73.0298, 212.0], [82.072502, 18.0], [83.014297, 45.0], [85.0299, 127.0], [87.009201, 70.0], [95.014397, 25.0], [96.9524, 40.0], [96.960503, 999.0], [96.968803, 33.0], [97.030197, 28.0], [98.956497, 28.0], [98.964897, 19.0], [101.024803, 202.0], [103.004601, 25.0], [113.025002, 274.0], [123.044701, 19.0], [125.024902, 26.0], [126.905701, 65.0], [127.040901, 19.0], [131.035706, 134.0], [142.822495, 20.0], [146.085693, 19.0], [146.869598, 19.0], [155.036102, 28.0], [157.016006, 27.0], [173.046997, 62.0], [175.025299, 120.0], [191.929993, 18.0], [193.013702, 20.0], [217.036194, 29.0], [287.089508, 34.0], [397.099487, 20.0], [421.656494, 19.0], [439.108307, 21.0], [539.156189, 23.0], [583.163208, 40.0], [601.183411, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 393.1265 Da; putative annotation: N/A; putative formula: C28H15N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "734.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:3310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350381", "EXTRACTSCAN": "28842", "SCANS": "28842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-6920000000-e0f7e9a2be8dc612eb67"}, "peaks": [[53.825699, 12.0], [55.889099, 12.0], [59.0135, 32.0], [70.490303, 14.0], [71.013702, 45.0], [73.029297, 51.0], [74.490196, 15.0], [83.013702, 47.0], [89.0243, 999.0], [92.065201, 26.0], [97.029503, 43.0], [101.0243, 174.0], [113.024498, 44.0], [115.039902, 18.0], [117.019402, 47.0], [119.035004, 82.0], [140.035294, 33.0], [142.050995, 295.0], [143.034897, 73.0], [161.045502, 617.0], [161.059097, 26.0], [179.056, 476.0], [179.071793, 27.0], [202.071594, 78.0], [219.049698, 16.0], [221.066406, 142.0], [263.077911, 66.0], [279.071899, 101.0], [281.088104, 29.0], [292.105011, 66.0], [341.109009, 62.0], [363.093597, 42.0], [381.102692, 52.0], [413.131897, 27.0], [441.124207, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RESORCINOL MONOACETATE (delta mass: 23.4599 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:9544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350382", "EXTRACTSCAN": "28843", "SCANS": "28843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-250c099b9b170d47d38e"}, "peaks": [[59.014301, 61.0], [60.993999, 15.0], [68.995903, 29.0], [79.957802, 82.0], [91.020897, 15.0], [92.049896, 14.0], [93.033302, 64.0], [99.009697, 24.0], [106.043404, 33.0], [107.050201, 429.0], [108.020798, 49.0], [108.0522, 74.0], [109.029404, 999.0], [110.032501, 70.0], [111.031303, 19.0], [116.051598, 21.0], [120.044701, 46.0], [123.047203, 21.0], [124.016701, 33.0], [125.028198, 18.0], [128.998001, 111.0], [134.062805, 42.0], [135.048004, 26.0], [136.0513, 17.0], [137.042496, 28.0], [137.069107, 28.0], [138.054901, 19.0], [144.044998, 49.0], [145.046997, 14.0], [146.9879, 25.0], [147.0336, 35.0], [151.038803, 140.0], [152.0345, 32.0], [157.123505, 38.0], [158.851395, 17.0], [159.044205, 26.0], [159.1026, 39.0], [160.039093, 23.0], [160.8423, 231.0], [161.040497, 20.0], [161.065308, 15.0], [162.056702, 59.0], [162.837601, 209.0], [164.0336, 44.0], [164.836197, 27.0], [165.043594, 54.0], [166.053802, 42.0], [166.991104, 38.0], [167.020996, 54.0], [171.103394, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 309.1509 Da; putative annotation: N/A; putative formula: C17H20N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:10625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350383", "EXTRACTSCAN": "28844", "SCANS": "28844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-2910300000-9962b07bdbda858e08f9"}, "peaks": [[71.012398, 239.0], [72.991798, 21.0], [73.028099, 84.0], [83.012398, 38.0], [85.028099, 107.0], [87.007202, 13.0], [89.023003, 87.0], [92.174797, 13.0], [95.012497, 14.0], [99.007599, 34.0], [101.016296, 11.0], [101.023003, 240.0], [102.026497, 16.0], [112.984398, 105.0], [113.023102, 146.0], [114.026802, 12.0], [119.033897, 42.0], [125.023102, 12.0], [129.974503, 999.0], [143.033798, 21.0], [159.029205, 21.0], [161.044495, 122.0], [162.048004, 11.0], [179.054993, 47.0], [180.971603, 10.0], [197.962402, 209.0], [198.935806, 16.0], [208.936096, 15.0], [248.960602, 25.0], [261.134186, 84.0], [262.139313, 13.0], [265.950897, 131.0], [333.938812, 15.0], [423.187286, 622.0], [424.190887, 155.0], [425.19281, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 122.037 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:1931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350384", "EXTRACTSCAN": "28845", "SCANS": "28845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-7902000000-89231d670f8200fdcbeb"}, "peaks": [[51.148602, 77.0], [52.4855, 76.0], [52.545101, 66.0], [53.893398, 71.0], [54.3069, 76.0], [57.033298, 70.0], [57.153198, 69.0], [58.806999, 76.0], [59.0126, 424.0], [67.017502, 148.0], [69.033203, 163.0], [70.336998, 79.0], [71.012497, 185.0], [71.029503, 146.0], [72.991699, 171.0], [80.963799, 155.0], [81.033401, 116.0], [81.747398, 75.0], [83.012604, 82.0], [83.048798, 93.0], [85.028099, 140.0], [87.007301, 204.0], [95.049301, 143.0], [97.028198, 105.0], [97.0644, 112.0], [109.027702, 75.0], [109.064499, 999.0], [111.007103, 154.0], [111.043602, 115.0], [123.043701, 121.0], [136.199905, 71.0], [137.058594, 83.0], [139.0383, 104.0], [146.022903, 92.0], [153.054504, 643.0], [155.070099, 132.0], [179.327698, 81.0], [185.080902, 136.0], [189.727097, 75.0], [197.044403, 738.0], [215.054199, 193.0], [259.061615, 77.0], [303.143494, 92.0], [347.096405, 408.0], [347.134399, 241.0], [347.171295, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 177.0735 Da; putative annotation: N/A; putative formula: C7H16NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350385", "EXTRACTSCAN": "28846", "SCANS": "28846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbj-4900000000-02f9c5d954deb4f83019"}, "peaks": [[59.0009, 397.0], [59.026001, 132.0], [60.016499, 234.0], [71.0177, 200.0], [75.007202, 75.0], [89.023903, 569.0], [90.023804, 163.0], [101.010399, 476.0], [101.024696, 303.0], [113.021103, 92.0], [113.032402, 46.0], [119.0355, 94.0], [120.040398, 142.0], [129.017502, 147.0], [131.030701, 197.0], [147.010605, 157.0], [147.078995, 157.0], [149.029404, 999.0], [159.029602, 625.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 358.0318 Da; putative annotation: N/A; putative formula: C11H11N4O8P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350386", "EXTRACTSCAN": "28847", "SCANS": "28847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-5590000000-2f4679a268f04ead18a4"}, "peaks": [[55.017502, 26.0], [59.0098, 19.0], [59.012501, 253.0], [71.008499, 20.0], [71.012497, 405.0], [72.991699, 36.0], [73.028099, 112.0], [75.007401, 22.0], [83.012398, 89.0], [85.028099, 180.0], [87.007401, 32.0], [89.023003, 205.0], [91.797401, 44.0], [95.012604, 22.0], [97.028, 19.0], [99.007301, 75.0], [101.023102, 486.0], [109.028198, 36.0], [113.023102, 245.0], [119.033501, 50.0], [121.028, 17.0], [123.043701, 27.0], [125.022903, 29.0], [133.028503, 36.0], [135.043793, 71.0], [143.033997, 29.0], [145.028198, 26.0], [151.002594, 47.0], [159.029297, 23.0], [161.0233, 110.0], [161.044403, 134.0], [165.000198, 18.0], [167.0168, 27.0], [175.0392, 25.0], [177.0186, 23.0], [179.0345, 47.0], [193.049896, 35.0], [199.039795, 18.0], [221.066193, 35.0], [256.037689, 34.0], [269.045898, 110.0], [284.03241, 956.0], [285.0401, 999.0], [297.040192, 29.0], [299.055908, 410.0], [311.019989, 43.0], [311.149414, 89.0], [325.082214, 21.0], [327.050812, 32.0], [475.087585, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 130.0631 Da; putative annotation: Mevalonic acid; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:1659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350387", "EXTRACTSCAN": "28848", "SCANS": "28848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7490000000-15c5f47ca75754174bbc"}, "peaks": [[50.264, 48.0], [50.796501, 44.0], [53.730701, 56.0], [57.033298, 47.0], [59.0126, 480.0], [71.012398, 157.0], [73.028198, 149.0], [74.023499, 55.0], [83.048897, 78.0], [85.028198, 109.0], [101.022499, 72.0], [109.064499, 56.0], [115.038803, 60.0], [129.054794, 67.0], [129.0802, 57.0], [131.771698, 49.0], [140.1586, 48.0], [142.407394, 51.0], [145.048706, 106.0], [159.0625, 56.0], [159.540894, 57.0], [189.076202, 61.0], [190.360992, 49.0], [211.330505, 46.0], [213.112305, 72.0], [235.328003, 50.0], [249.127106, 59.0], [275.113708, 271.0], [293.12381, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 69.0367 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL2:scan:923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350388", "EXTRACTSCAN": "28849", "SCANS": "28849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-2930000000-0a19781640d654126cfb"}, "peaks": [[55.0182, 41.0], [57.034901, 84.0], [59.015099, 393.0], [61.989399, 153.0], [68.443001, 69.0], [72.046204, 106.0], [86.027702, 51.0], [87.007896, 52.0], [91.055298, 145.0], [100.039101, 83.0], [103.057503, 211.0], [113.034897, 235.0], [117.032997, 30.0], [118.0317, 150.0], [132.050797, 254.0], [132.059692, 111.0], [133.050293, 96.0], [140.036102, 999.0], [144.0466, 33.0], [145.048294, 150.0], [147.043793, 101.0], [148.040604, 135.0], [152.035706, 34.0], [158.067505, 261.0], [159.069, 349.0], [164.069901, 124.0], [172.076294, 36.0], [174.733307, 110.0], [220.096497, 246.0], [220.178299, 924.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 972.3181 Da; putative annotation: N/A; putative formula: C50H48N6O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1313.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350389", "EXTRACTSCAN": "28850", "SCANS": "28850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-b825cfeb9206569f4499"}, "peaks": [[95.012802, 107.0], [101.023399, 47.0], [113.023399, 999.0], [119.034203, 35.0], [125.023499, 18.0], [131.034103, 22.0], [143.034103, 74.0], [161.0448, 618.0], [179.055496, 237.0], [341.1091, 187.0], [503.162811, 59.0], [665.215271, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 34.0419 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_F6_102:scan:223", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350390", "EXTRACTSCAN": "28851", "SCANS": "28851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fu-9700000000-5cbbcf35378d3f25df87"}, "peaks": [[55.018101, 16.0], [57.0336, 18.0], [58.0051, 29.0], [59.010601, 11.0], [59.012901, 595.0], [66.807503, 11.0], [68.994904, 68.0], [69.008698, 26.0], [71.0131, 152.0], [72.992401, 14.0], [73.028702, 30.0], [78.965103, 35.0], [85.029099, 41.0], [89.023903, 210.0], [91.031097, 14.0], [91.039597, 725.0], [91.045502, 21.0], [96.019997, 23.0], [96.975899, 17.0], [97.003998, 31.0], [98.971603, 164.0], [99.008202, 15.0], [100.967598, 31.0], [101.001701, 66.0], [101.024101, 267.0], [112.985497, 104.0], [112.998596, 15.0], [113.024597, 50.0], [121.065399, 18.0], [131.034897, 85.0], [140.009903, 18.0], [140.960602, 14.0], [143.035202, 25.0], [145.050903, 15.0], [161.045898, 30.0], [163.050903, 21.0], [163.061203, 999.0], [163.075104, 20.0], [181.072296, 17.0], [183.0681, 23.0], [183.103104, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 322.1267 Da; putative annotation: N/A; putative formula: C16H23N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350391", "EXTRACTSCAN": "28852", "SCANS": "28852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410100000-38059d42868d2428486f"}, "peaks": [[50.173901, 75.0], [55.017799, 92.0], [57.0336, 196.0], [59.012798, 400.0], [59.555801, 81.0], [69.033501, 101.0], [71.012901, 571.0], [72.991997, 171.0], [73.028503, 288.0], [75.007599, 96.0], [77.584503, 72.0], [80.915802, 97.0], [81.033401, 118.0], [83.012901, 233.0], [84.020203, 93.0], [85.028397, 765.0], [87.007698, 931.0], [89.022903, 98.0], [95.013, 100.0], [96.959, 122.0], [97.028397, 314.0], [99.007599, 133.0], [101.023598, 323.0], [109.028503, 169.0], [111.007698, 371.0], [113.023499, 263.0], [115.039299, 162.0], [121.331497, 74.0], [123.0448, 90.0], [125.023598, 102.0], [129.018295, 282.0], [139.039597, 94.0], [145.050598, 88.0], [153.018097, 101.0], [160.841202, 148.0], [162.838196, 93.0], [174.665894, 72.0], [220.322296, 477.0], [281.087311, 380.0], [303.1539, 142.0], [485.190887, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole_3_propionic_acid (delta mass: 55.9895 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:26_st2a_1h:scan:3799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350392", "EXTRACTSCAN": "28853", "SCANS": "28853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-1900000000-11379d2f0eaec585dab9"}, "peaks": [[55.387798, 13.0], [56.783199, 14.0], [58.004902, 37.0], [59.012699, 95.0], [61.987202, 66.0], [68.125198, 14.0], [71.012703, 129.0], [72.992104, 40.0], [85.999702, 32.0], [87.0075, 136.0], [88.255302, 13.0], [99.0075, 32.0], [102.987701, 14.0], [113.994904, 192.0], [114.306999, 14.0], [115.002602, 485.0], [116.049599, 640.0], [118.0653, 32.0], [118.965202, 47.0], [128.049301, 39.0], [130.065094, 98.0], [130.982697, 21.0], [131.983704, 18.0], [142.065094, 999.0], [143.112, 17.0], [144.044296, 14.0], [144.080795, 389.0], [146.059998, 96.0], [146.960098, 53.0], [147.963699, 52.0], [150.839996, 15.0], [153.057495, 19.0], [154.064896, 98.0], [156.044601, 112.0], [158.059906, 77.0], [164.884003, 15.0], [170.060104, 89.0], [172.075699, 101.0], [174.9543, 14.0], [175.958298, 53.0], [175.967499, 30.0], [182.060501, 18.0], [186.055099, 224.0], [188.070404, 104.0], [198.055405, 61.0], [216.065704, 43.0], [220.113907, 14.0], [240.128296, 14.0], [244.060806, 98.0], [244.340805, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 150.068 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350393", "EXTRACTSCAN": "28854", "SCANS": "28854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-9722000000-b7ce3cd30ebfeeecb7f3"}, "peaks": [[57.033501, 632.0], [59.012798, 695.0], [71.012802, 217.0], [72.992104, 107.0], [73.028397, 180.0], [75.007896, 118.0], [83.049202, 396.0], [85.028397, 219.0], [87.007698, 999.0], [95.049103, 99.0], [97.028603, 147.0], [97.064697, 339.0], [99.044197, 232.0], [107.0494, 120.0], [109.028603, 107.0], [109.064697, 153.0], [111.044197, 197.0], [113.023201, 139.0], [113.059601, 160.0], [121.064903, 121.0], [123.044098, 125.0], [123.080498, 163.0], [125.0597, 250.0], [127.039001, 375.0], [135.080505, 106.0], [137.059692, 114.0], [137.096207, 116.0], [139.0755, 175.0], [141.054993, 111.0], [151.075607, 108.0], [153.054993, 124.0], [153.091797, 103.0], [163.075897, 122.0], [165.091293, 214.0], [167.070694, 173.0], [177.127808, 194.0], [195.065506, 154.0], [195.138397, 112.0], [211.098206, 129.0], [221.117599, 107.0], [221.155304, 115.0], [223.097, 105.0], [239.128601, 246.0], [265.108002, 134.0], [265.143402, 103.0], [283.118591, 175.0], [283.155609, 232.0], [309.133789, 118.0], [327.104004, 561.0], [327.14621, 545.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 278.428 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S080:scan:6163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350394", "EXTRACTSCAN": "28855", "SCANS": "28855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-0911100000-35219e8f04c3ee0fcb85"}, "peaks": [[119.052597, 177.0], [121.030197, 999.0], [122.0345, 73.0], [135.0466, 127.0], [136.044006, 100.0], [168.078995, 111.0], [180.503494, 115.0], [181.050507, 935.0], [239.110703, 297.0], [265.006592, 104.0], [311.017914, 189.0], [371.035706, 165.0], [385.073914, 168.0], [409.195496, 216.0], [411.026611, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 59.1341 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_icMERS_18HRS_A_LIPID_027_NEG_24Mar16_Legolas_Mclass:scan:3837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350395", "EXTRACTSCAN": "28856", "SCANS": "28856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1090000000-65046ae51c72eda4735b"}, "peaks": [[80.168602, 238.0], [207.196793, 141.0], [208.969299, 87.0], [210.117203, 190.0], [211.195999, 214.0], [225.160095, 89.0], [230.918198, 143.0], [242.300903, 162.0], [251.233093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 36.0312 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_56_78_EMR_04_N-11_PW_Hilic_neg-EMR_04_N-11_PW:scan:1330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350396", "EXTRACTSCAN": "28857", "SCANS": "28857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-5940000000-f18723ab6d9c2b40c9a5"}, "peaks": [[41.000301, 30.0], [59.0135, 189.0], [59.0214, 145.0], [70.0271, 79.0], [87.055397, 910.0], [88.040398, 408.0], [95.0457, 138.0], [96.991096, 93.0], [97.068298, 607.0], [98.061203, 47.0], [101.0158, 190.0], [115.003098, 681.0], [115.075897, 157.0], [115.0849, 314.0], [141.054794, 348.0], [141.066803, 373.0], [159.034195, 536.0], [159.073395, 917.0], [167.041199, 122.0], [185.0457, 100.0], [185.054504, 257.0], [202.950104, 471.0], [203.0672, 999.0], [203.095703, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 418.293 Da; putative annotation: N/A; putative formula: C22H42O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:11232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350397", "EXTRACTSCAN": "28858", "SCANS": "28858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9804020000-8480cb442e5e83f464ee"}, "peaks": [[54.056702, 91.0], [57.033901, 108.0], [59.0131, 905.0], [71.013199, 528.0], [73.028801, 322.0], [80.806801, 94.0], [85.028999, 422.0], [85.191803, 108.0], [85.413803, 115.0], [89.023903, 630.0], [91.912399, 119.0], [91.914803, 163.0], [92.875198, 119.0], [101.024002, 999.0], [101.882698, 109.0], [112.985397, 148.0], [113.0243, 384.0], [119.034897, 125.0], [123.008797, 132.0], [125.0243, 179.0], [125.844498, 122.0], [131.026001, 122.0], [164.612503, 128.0], [165.055603, 314.0], [168.007401, 118.0], [169.014099, 365.0], [186.275299, 119.0], [281.881989, 129.0], [296.128998, 134.0], [300.999207, 160.0], [327.125092, 173.0], [329.233612, 476.0], [353.078094, 120.0], [354.046692, 134.0], [359.280212, 505.0], [359.301086, 134.0], [361.294403, 156.0], [431.265198, 357.0], [504.106903, 165.0], [521.332581, 492.0], [522.336304, 176.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,6-DIMETHOXYBENZOIC ACID\"\" (delta mass: 72.0218 Da; putative annotation: N/A; putative formula: C3H4O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350398", "EXTRACTSCAN": "28859", "SCANS": "28859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-3930000000-6b2721bd5143a5e5e84f"}, "peaks": [[53.428299, 58.0], [59.012798, 141.0], [70.582603, 61.0], [71.012802, 130.0], [71.258202, 59.0], [74.023804, 86.0], [82.776398, 58.0], [87.007797, 256.0], [88.039497, 156.0], [89.0233, 142.0], [94.370598, 66.0], [95.049202, 118.0], [101.023102, 97.0], [101.719704, 69.0], [113.023499, 71.0], [119.049599, 60.0], [122.0606, 125.0], [124.0401, 96.0], [137.071304, 73.0], [137.096603, 75.0], [139.076202, 65.0], [147.081406, 68.0], [151.075806, 171.0], [153.0914, 96.0], [161.060501, 77.0], [163.075699, 88.0], [165.018097, 68.0], [165.055099, 153.0], [172.496704, 59.0], [178.087296, 232.0], [179.090195, 999.0], [181.049698, 108.0], [191.071503, 147.0], [191.106796, 128.0], [193.098297, 135.0], [207.087097, 125.0], [209.100906, 184.0], [209.130402, 82.0], [221.409103, 133.0], [223.0811, 82.0], [253.038406, 108.0], [253.070999, 205.0], [253.092697, 234.0], [253.116196, 101.0], [253.140396, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 181.9021 Da; putative annotation: N/A; putative formula: H-2N4O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.958000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:5782", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350399", "EXTRACTSCAN": "28860", "SCANS": "28860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0090000000-0cd1c5d032f46de88ed7"}, "peaks": [[51.912899, 16.0], [71.439201, 14.0], [78.959, 47.0], [87.158401, 15.0], [96.969597, 65.0], [198.903397, 124.0], [212.847107, 20.0], [216.914993, 127.0], [234.926498, 26.0], [240.915695, 999.0], [252.915298, 19.0], [258.926086, 791.0], [270.926392, 111.0], [282.926208, 28.0], [288.936188, 91.0], [300.937592, 28.0], [306.583191, 21.0], [360.966888, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ETHANOL (delta mass: 99.0567 Da; putative annotation: N/A; putative formula: C2H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-08022018-1:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350400", "EXTRACTSCAN": "28861", "SCANS": "28861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05qc-2950000000-859f70f4c6f59b832d94"}, "peaks": [[62.131901, 164.0], [66.034798, 328.0], [78.9552, 164.0], [81.9944, 164.0], [86.061302, 164.0], [93.554199, 164.0], [102.0588, 328.0], [103.286102, 164.0], [112.0737, 164.0], [122.048302, 164.0], [122.981201, 164.0], [126.090897, 164.0], [128.035507, 671.0], [129.098297, 164.0], [130.085098, 999.0], [131.091705, 164.0], [133.468704, 164.0], [133.999298, 164.0], [135.952606, 164.0], [146.040497, 164.0], [154.119705, 164.0], [155.139603, 164.0], [160.075195, 164.0], [171.157593, 164.0], [172.162003, 164.0], [197.129395, 164.0], [212.989395, 164.0], [215.135406, 508.0], [216.165695, 164.0], [220.483505, 164.0], [241.118698, 835.0], [242.114899, 164.0], [243.020706, 164.0], [259.131012, 835.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 672.3361 Da; putative annotation: N/A; putative formula: C39H44N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350401", "EXTRACTSCAN": "28862", "SCANS": "28862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-6911000000-abde74d71ab234a2af10"}, "peaks": [[59.012699, 426.0], [60.484001, 105.0], [60.623798, 101.0], [71.012604, 220.0], [73.028397, 293.0], [79.078598, 107.0], [85.028198, 170.0], [89.023201, 295.0], [101.023201, 999.0], [112.825699, 98.0], [113.023399, 153.0], [117.438904, 107.0], [119.0336, 115.0], [120.774399, 100.0], [143.033997, 137.0], [145.058807, 108.0], [151.481201, 103.0], [161.0448, 150.0], [163.060593, 109.0], [167.906494, 96.0], [172.842407, 107.0], [205.071396, 121.0], [217.603699, 130.0], [217.613693, 150.0], [262.337891, 111.0], [303.504791, 234.0], [311.000793, 127.0], [329.574188, 127.0], [694.462219, 111.0], [733.437012, 130.0], [805.389221, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 532.3776 Da; putative annotation: N/A; putative formula: C33H48N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.434000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:10143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350402", "EXTRACTSCAN": "28863", "SCANS": "28863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-e0608ca7eb2b8c0cc6ed"}, "peaks": [[59.012901, 151.0], [71.012901, 152.0], [73.028603, 67.0], [83.012901, 17.0], [85.028603, 83.0], [87.007896, 33.0], [89.023499, 55.0], [97.028603, 15.0], [99.007896, 25.0], [101.023499, 156.0], [103.0392, 34.0], [109.028503, 11.0], [113.023598, 98.0], [115.0756, 999.0], [119.034103, 27.0], [125.023499, 18.0], [127.039299, 37.0], [143.034195, 29.0], [145.049698, 11.0], [159.029205, 28.0], [161.0448, 140.0], [163.060394, 27.0], [467.3013, 152.0], [595.349792, 21.0], [613.359985, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 412.2833 Da; putative annotation: N/A; putative formula: C24H44OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5D_neg:scan:4009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350403", "EXTRACTSCAN": "28864", "SCANS": "28864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0909-8900000000-8578689a587788a595a0"}, "peaks": [[58.004902, 12.0], [59.012798, 610.0], [59.016201, 22.0], [60.016201, 17.0], [61.9874, 21.0], [68.994698, 569.0], [68.9991, 18.0], [71.012802, 286.0], [85.028397, 22.0], [87.0075, 20.0], [89.016899, 22.0], [89.023399, 607.0], [89.029701, 12.0], [90.026497, 13.0], [99.0075, 31.0], [101.015602, 14.0], [101.0233, 310.0], [102.026901, 15.0], [102.955902, 17.0], [108.989502, 12.0], [112.984497, 999.0], [112.991402, 15.0], [113.023102, 109.0], [113.987999, 27.0], [119.033897, 455.0], [120.037498, 20.0], [131.033905, 22.0], [143.034103, 32.0], [149.0448, 13.0], [161.044601, 32.0], [179.055206, 162.0], [180.059006, 15.0], [197.1539, 65.0], [217.096893, 78.0], [245.154907, 16.0], [252.988098, 12.0], [261.1492, 13.0], [266.987488, 13.0], [273.150909, 18.0], [289.144012, 17.0], [291.160187, 18.0], [299.164703, 15.0], [303.266907, 12.0], [303.299988, 16.0], [315.195099, 15.0], [364.984009, 18.0], [376.982086, 21.0], [402.980499, 12.0], [426.985107, 16.0], [591.351318, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 724.367 Da; putative annotation: N/A; putative formula: C37H56O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "905.439000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:2553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350404", "EXTRACTSCAN": "28865", "SCANS": "28865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9700000000-e7aa2744fc7182c9a0f6"}, "peaks": [[59.012402, 999.0], [71.012497, 330.0], [73.028198, 182.0], [85.028099, 244.0], [87.007599, 120.0], [89.023003, 321.0], [90.496696, 68.0], [99.0438, 100.0], [101.023201, 258.0], [103.038696, 138.0], [109.028603, 103.0], [112.984398, 182.0], [115.038597, 145.0], [119.100403, 65.0], [127.038696, 416.0], [131.033798, 138.0], [139.774597, 63.0], [143.033798, 242.0], [145.049896, 131.0], [158.124802, 64.0], [163.059906, 77.0], [205.071198, 201.0], [511.301392, 70.0], [711.92688, 70.0], [728.424622, 71.0], [736.78363, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (7-Chloro-1H-indol-3-yl)acetic acid (delta mass: 16.9871 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P54:scan:29857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350405", "EXTRACTSCAN": "28866", "SCANS": "28866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0900000000-0a3ab4d5e664375bf687"}, "peaks": [[136.941193, 403.0], [162.991699, 414.0], [178.999405, 371.0], [178.999405, 564.0], [181.016205, 999.0], [201.358795, 54.0], [208.022003, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 3'-monophosphate (delta mass: 101.9496 Da; putative annotation: N/A; putative formula: C2H-1O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084496:GNPS00007_D3_n:scan:22", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350406", "EXTRACTSCAN": "28867", "SCANS": "28867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9322100000-3c11db9a70988767775a"}, "peaks": [[56.180599, 16.0], [59.723, 18.0], [61.533298, 18.0], [69.454201, 20.0], [72.453598, 18.0], [78.957802, 999.0], [86.862396, 19.0], [88.084099, 19.0], [88.387199, 27.0], [96.9683, 100.0], [117.547302, 23.0], [133.988007, 24.0], [134.046295, 170.0], [134.319107, 19.0], [138.989197, 24.0], [152.371307, 24.0], [161.922394, 22.0], [163.830597, 20.0], [175.958801, 25.0], [180.906799, 33.0], [181.435303, 21.0], [189.211395, 20.0], [189.472198, 21.0], [192.946396, 21.0], [192.990204, 37.0], [198.917496, 21.0], [202.5271, 19.0], [211.001297, 280.0], [265.480896, 23.0], [267.618713, 23.0], [272.226501, 20.0], [294.940002, 51.0], [312.950989, 199.0], [315.89209, 28.0], [330.701691, 24.0], [344.683685, 23.0], [346.056793, 107.0], [420.442413, 24.0], [429.995697, 126.0], [448.003998, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 105.0329 Da; putative annotation: N/A; putative formula: C5H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D006d-14:scan:3202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350407", "EXTRACTSCAN": "28868", "SCANS": "28868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-5983000000-912d83be0a7a37c58cd2"}, "peaks": [[50.270901, 73.0], [59.006302, 76.0], [62.361698, 73.0], [65.013, 280.0], [66.008301, 329.0], [87.174599, 93.0], [90.008202, 134.0], [92.023697, 86.0], [106.039803, 999.0], [107.0354, 151.0], [116.024002, 110.0], [124.297897, 75.0], [131.0354, 225.0], [157.051697, 202.0], [196.0625, 116.0], [210.079102, 123.0], [222.079407, 104.0], [223.073807, 171.0], [225.088196, 117.0], [234.079407, 104.0], [235.074799, 149.0], [237.089096, 116.0], [238.085907, 144.0], [261.0914, 166.0], [262.0867, 173.0], [276.101105, 273.0], [288.101501, 120.0], [303.112396, 522.0], [330.122803, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 130.0206 Da; putative annotation: N/A; putative formula: C12H2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085025:Xeno_100ng_2_neg:scan:2095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350408", "EXTRACTSCAN": "28869", "SCANS": "28869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0290000000-14ec4280e6ae989291d8"}, "peaks": [[78.886803, 22.0], [80.884003, 64.0], [97.026802, 15.0], [98.969002, 49.0], [99.041702, 19.0], [101.020203, 39.0], [109.993401, 13.0], [112.940399, 37.0], [115.030502, 35.0], [121.017601, 12.0], [127.026001, 17.0], [129.004501, 175.0], [137.042999, 13.0], [138.985107, 17.0], [139.021194, 20.0], [139.057297, 25.0], [148.950897, 23.0], [151.053101, 16.0], [167.042007, 49.0], [168.013199, 36.0], [177.059097, 11.0], [178.030106, 82.0], [180.009003, 15.0], [181.088806, 39.0], [182.958405, 30.0], [195.026001, 12.0], [196.0336, 42.0], [207.057999, 11.0], [209.076401, 16.0], [209.109406, 142.0], [211.015701, 21.0], [211.051697, 234.0], [217.075195, 49.0], [223.083099, 11.0], [225.062103, 46.0], [235.078995, 212.0], [240.007095, 283.0], [251.067703, 44.0], [252.753204, 27.0], [253.047394, 11.0], [253.082901, 341.0], [256.884491, 13.0], [261.048096, 30.0], [264.881012, 15.0], [276.883514, 11.0], [279.052185, 192.0], [296.726807, 52.0], [296.932587, 58.0], [297.056, 999.0], [297.089905, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 69.034 Da; putative annotation: N/A; putative formula: C2H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097032_n:scan:3245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350409", "EXTRACTSCAN": "28870", "SCANS": "28870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2920000000-938ebabda3ee1c14f031"}, "peaks": [[53.9431, 43.0], [65.013, 156.0], [66.008202, 159.0], [68.561096, 52.0], [72.947502, 51.0], [79.776299, 55.0], [81.0439, 64.0], [82.039398, 175.0], [84.298798, 50.0], [105.199097, 54.0], [106.039803, 999.0], [107.035202, 214.0], [107.042397, 108.0], [118.039597, 89.0], [120.055496, 94.0], [121.051102, 127.0], [130.040207, 71.0], [131.034897, 76.0], [132.055603, 93.0], [133.050705, 58.0], [144.055893, 60.0], [145.050507, 63.0], [147.067398, 60.0], [147.541595, 55.0], [148.061203, 69.0], [161.082703, 85.0], [162.077499, 80.0], [167.600601, 59.0], [171.067001, 107.0], [172.061707, 83.0], [186.079102, 89.0], [187.074005, 65.0], [200.095001, 68.0], [214.084, 69.0], [223.427002, 67.0], [224.799301, 63.0], [225.090302, 95.0], [228.106003, 68.0], [228.127594, 64.0], [252.101807, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 256.241 Da; putative annotation: N/A; putative formula: C16H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:4886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350410", "EXTRACTSCAN": "28871", "SCANS": "28871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1920000000-e5b10e5a0c8a1d8377c2"}, "peaks": [[73.028702, 207.0], [89.022003, 207.0], [95.019096, 89.0], [96.9702, 89.0], [101.023598, 311.0], [101.779404, 89.0], [113.0252, 104.0], [114.027, 89.0], [115.033203, 89.0], [116.771599, 89.0], [118.451103, 89.0], [119.033096, 104.0], [143.029205, 207.0], [161.044907, 999.0], [161.852097, 89.0], [161.968307, 89.0], [179.053604, 587.0], [203.055496, 89.0], [254.991592, 89.0], [255.121796, 89.0], [255.242996, 104.0], [263.066193, 104.0], [263.465302, 89.0], [281.0802, 89.0], [390.011414, 89.0], [560.877197, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-((3-Hydroxybenzoyl)oxy)prop-2-enoic acid (delta mass: 90.0315 Da; putative annotation: N/A; putative formula: C3H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:6441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350411", "EXTRACTSCAN": "28872", "SCANS": "28872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-1920000000-24727191fff65f60719b"}, "peaks": [[56.552601, 19.0], [59.0131, 43.0], [63.4132, 24.0], [71.013199, 23.0], [75.006302, 22.0], [75.008202, 111.0], [89.024101, 79.0], [90.928299, 25.0], [93.034401, 68.0], [99.417503, 27.0], [101.024399, 25.0], [103.383301, 23.0], [133.029694, 34.0], [135.0298, 999.0], [135.045395, 99.0], [136.033401, 44.0], [137.024307, 300.0], [137.028305, 24.0], [140.322403, 23.0], [149.024704, 57.0], [151.0401, 100.0], [163.003998, 34.0], [164.011703, 33.0], [165.019501, 27.0], [177.019104, 312.0], [178.022598, 33.0], [178.998505, 29.0], [179.034698, 358.0], [179.041504, 25.0], [193.014603, 94.0], [195.030304, 27.0], [204.307297, 22.0], [209.045807, 73.0], [221.009293, 287.0], [222.012695, 53.0], [224.865707, 27.0], [233.999695, 24.0], [234.988495, 33.0], [235.024902, 67.0], [239.056107, 131.0], [264.999512, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 64.0313 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:1820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350412", "EXTRACTSCAN": "28873", "SCANS": "28873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6940000000-78a2568760ad33f65591"}, "peaks": [[57.033298, 188.0], [59.0126, 727.0], [67.017502, 274.0], [68.996902, 147.0], [69.033203, 104.0], [69.584602, 103.0], [69.5886, 149.0], [71.012497, 118.0], [79.9561, 163.0], [81.033401, 154.0], [83.012604, 117.0], [83.049004, 128.0], [85.028297, 117.0], [93.033401, 365.0], [95.012802, 245.0], [95.049004, 100.0], [97.028397, 81.0], [99.0439, 98.0], [101.023102, 128.0], [107.048798, 154.0], [109.028397, 396.0], [109.064697, 170.0], [111.0075, 432.0], [111.043503, 91.0], [119.0485, 132.0], [121.028099, 216.0], [125.023201, 300.0], [125.059097, 138.0], [125.095802, 140.0], [127.038399, 98.0], [137.0233, 256.0], [137.059494, 578.0], [151.075394, 275.0], [153.018204, 103.0], [153.054504, 160.0], [163.038895, 95.0], [169.049805, 204.0], [169.0858, 275.0], [181.048996, 126.0], [195.065796, 304.0], [195.1008, 86.0], [213.021393, 110.0], [213.0401, 81.0], [213.075897, 246.0], [213.112701, 130.0], [225.0401, 182.0], [257.010193, 114.0], [257.035614, 95.0], [257.0672, 999.0], [257.102997, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbic acid (delta mass: 59.9224 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_97:scan:479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350413", "EXTRACTSCAN": "28874", "SCANS": "28874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06sr-0029000000-ba37a4079eede04eead1"}, "peaks": [[160.959396, 11.0], [165.138702, 26.0], [173.002594, 13.0], [175.160995, 21.0], [197.199905, 16.0], [202.894104, 25.0], [205.0755, 77.0], [207.120407, 10.0], [223.0513, 49.0], [228.952896, 15.0], [231.238495, 29.0], [232.283493, 11.0], [233.126907, 17.0], [240.280304, 12.0], [247.094101, 19.0], [249.222504, 99.0], [251.151199, 31.0], [263.286407, 29.0], [265.165588, 24.0], [267.088013, 202.0], [267.979492, 38.0], [271.127014, 15.0], [275.115601, 112.0], [290.147705, 18.0], [293.348114, 177.0], [294.044586, 29.0], [309.26059, 26.0], [311.02771, 244.0], [318.035095, 11.0], [318.935486, 93.0], [325.039612, 51.0], [327.259399, 37.0], [337.117615, 648.0], [339.173706, 52.0], [353.142303, 44.0], [355.104309, 972.0], [356.128815, 14.0], [361.054993, 51.0], [363.046997, 295.0], [367.468994, 27.0], [379.381409, 15.0], [380.140289, 36.0], [381.101898, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4_hydroxy_benzoic_acid_Vanillic acid (delta mass: 44.0618 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:2334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350414", "EXTRACTSCAN": "28875", "SCANS": "28875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-3920000000-5c2f5adce524e1f3442d"}, "peaks": [[57.033298, 47.0], [59.012501, 999.0], [71.012497, 41.0], [71.182602, 59.0], [80.025497, 43.0], [96.959396, 35.0], [97.064499, 55.0], [102.530197, 31.0], [108.020203, 420.0], [122.968399, 36.0], [123.043602, 84.0], [123.0802, 97.0], [134.073105, 40.0], [136.051102, 65.0], [137.096207, 55.0], [138.963303, 104.0], [139.075104, 43.0], [149.095795, 322.0], [151.074799, 78.0], [151.093002, 32.0], [152.010193, 462.0], [152.082397, 213.0], [154.305405, 30.0], [154.959, 69.0], [167.033493, 88.0], [167.082993, 47.0], [167.106598, 574.0], [181.013397, 43.0], [182.953903, 51.0], [196.001404, 54.0], [203.651001, 33.0], [211.024094, 237.0], [211.061203, 60.0], [211.096802, 597.0], [211.129395, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 341.0269 Da; putative annotation: N/A; putative formula: C17H12NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350415", "EXTRACTSCAN": "28876", "SCANS": "28876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2901000000-6f5ef5ec2c492a63443a"}, "peaks": [[59.013599, 91.0], [71.013496, 91.0], [72.9991, 39.0], [74.031799, 39.0], [81.032799, 45.0], [87.0065, 45.0], [89.0224, 181.0], [94.510597, 39.0], [95.008598, 39.0], [97.027397, 181.0], [99.045097, 39.0], [101.027, 244.0], [101.486603, 39.0], [103.154099, 39.0], [113.025803, 91.0], [113.314301, 39.0], [114.030502, 45.0], [115.041199, 136.0], [115.744797, 39.0], [119.036697, 91.0], [131.033096, 91.0], [142.019806, 39.0], [143.036606, 181.0], [143.905197, 39.0], [144.035004, 45.0], [147.030807, 91.0], [159.027695, 136.0], [160.035995, 45.0], [161.047394, 999.0], [162.044098, 350.0], [163.877594, 39.0], [177.040298, 136.0], [179.058105, 553.0], [180.061798, 136.0], [255.237305, 39.0], [263.076385, 91.0], [264.078003, 136.0], [281.081207, 45.0], [292.074585, 45.0], [310.086212, 39.0], [324.102295, 45.0], [339.087799, 91.0], [339.201599, 39.0], [340.100403, 91.0], [341.117096, 136.0], [342.117188, 91.0], [369.099304, 39.0], [373.84491, 39.0], [387.106812, 45.0], [662.001709, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 64.0164 Da; putative annotation: N/A; putative formula: C2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_151NEG:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350416", "EXTRACTSCAN": "28877", "SCANS": "28877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i09-4900000000-4a85cd9f1c7001a111f7"}, "peaks": [[52.3834, 18.0], [56.154499, 18.0], [57.554798, 18.0], [64.996201, 19.0], [71.014198, 420.0], [74.530197, 17.0], [83.014099, 51.0], [85.0299, 228.0], [87.009102, 59.0], [89.024902, 898.0], [94.255997, 18.0], [95.014397, 163.0], [95.113899, 20.0], [96.960602, 63.0], [99.0755, 19.0], [101.025002, 887.0], [101.172501, 20.0], [113.025101, 623.0], [114.873802, 18.0], [119.035698, 333.0], [120.896797, 28.0], [128.901703, 26.0], [131.035797, 61.0], [143.035599, 81.0], [156.888596, 19.0], [156.896301, 32.0], [161.046295, 44.0], [162.599594, 19.0], [164.837296, 493.0], [166.834396, 999.0], [173.293304, 18.0], [173.466202, 28.0], [177.334503, 21.0], [178.8358, 20.0], [179.057495, 131.0], [180.918304, 19.0], [186.857498, 28.0], [188.863907, 23.0], [191.595901, 20.0], [215.059296, 20.0], [216.112, 21.0], [224.810501, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 72.0573 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample7_1295_SN_250MLNEG:scan:730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350417", "EXTRACTSCAN": "28878", "SCANS": "28878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-2940000000-d97e6d33e4b468825eb8"}, "peaks": [[57.0336, 132.0], [59.012699, 214.0], [60.820301, 68.0], [71.012398, 75.0], [78.957703, 89.0], [93.033302, 292.0], [93.806503, 77.0], [96.752899, 82.0], [101.927597, 81.0], [109.028198, 106.0], [109.065102, 127.0], [112.489197, 82.0], [119.085403, 96.0], [123.043999, 125.0], [128.416, 75.0], [135.011505, 99.0], [135.080597, 93.0], [137.023499, 257.0], [137.059692, 292.0], [137.0961, 581.0], [139.0755, 210.0], [163.075897, 253.0], [181.013107, 135.0], [181.049301, 184.0], [181.085907, 614.0], [207.064102, 122.0], [219.942001, 290.0], [225.039307, 189.0], [225.076797, 999.0], [225.113297, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 26.052 Da; putative annotation: N/A; putative formula: C3H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D11:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350418", "EXTRACTSCAN": "28879", "SCANS": "28879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-2900000000-1130999b4b3dba7f6b5a"}, "peaks": [[59.013199, 185.0], [62.390099, 123.0], [67.577599, 120.0], [77.328697, 123.0], [79.061699, 128.0], [86.316902, 121.0], [96.958298, 233.0], [107.087502, 171.0], [123.190201, 130.0], [131.086899, 999.0], [134.037292, 193.0], [146.618896, 129.0], [147.082596, 175.0], [149.023697, 144.0], [149.097397, 914.0], [178.027496, 270.0], [186.962601, 149.0], [193.051102, 220.0], [193.086502, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 119.0491 Da; putative annotation: N/A; putative formula: C6H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D006d0:scan:3504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350419", "EXTRACTSCAN": "28880", "SCANS": "28880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-4973000000-f3489702f99464851860"}, "peaks": [[53.785099, 57.0], [56.3484, 60.0], [65.013199, 190.0], [66.0084, 236.0], [86.114502, 71.0], [90.008301, 194.0], [102.906502, 70.0], [106.039902, 999.0], [107.035301, 160.0], [118.039101, 82.0], [120.054703, 70.0], [130.040405, 77.0], [131.035599, 107.0], [145.051193, 82.0], [172.062607, 121.0], [210.078995, 90.0], [223.612198, 76.0], [225.089798, 97.0], [236.094101, 97.0], [237.089996, 219.0], [238.085693, 153.0], [251.105194, 112.0], [252.1017, 130.0], [262.082306, 85.0], [275.1073, 102.0], [279.112488, 156.0], [290.116486, 112.0], [302.115814, 189.0], [303.112, 131.0], [317.126801, 202.0], [344.1362, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 306.2563 Da; putative annotation: N/A; putative formula: C20H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:6-2:scan:635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350420", "EXTRACTSCAN": "28881", "SCANS": "28881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057r-9220300000-0b0bcb174dd26684722a"}, "peaks": [[56.020401, 11.0], [57.0345, 90.0], [59.0135, 83.0], [71.013901, 314.0], [72.993103, 146.0], [75.008797, 999.0], [78.958801, 55.0], [83.013702, 18.0], [85.029602, 647.0], [85.437698, 12.0], [87.008797, 129.0], [89.024498, 13.0], [95.013603, 58.0], [99.0084, 48.0], [103.3433, 13.0], [113.024498, 478.0], [114.1558, 13.0], [115.003601, 13.0], [116.010803, 59.0], [129.018707, 51.0], [133.013702, 20.0], [139.281097, 14.0], [157.013504, 56.0], [170.884201, 14.0], [175.022903, 15.0], [211.791702, 24.0], [224.069794, 45.0], [255.233002, 226.0], [256.208313, 17.0], [256.236694, 443.0], [274.821289, 13.0], [277.319397, 15.0], [283.265686, 21.0], [284.26651, 65.0], [325.920685, 13.0], [343.293915, 13.0], [481.278503, 957.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL VANILLATE (delta mass: 106.0417 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350421", "EXTRACTSCAN": "28882", "SCANS": "28882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2970000000-2179a5591c33346c419d"}, "peaks": [[52.685699, 14.0], [56.900902, 15.0], [57.0336, 60.0], [59.0131, 19.0], [65.002502, 70.0], [75.005501, 21.0], [77.757103, 15.0], [81.034103, 137.0], [83.013397, 91.0], [93.034203, 69.0], [107.013496, 54.0], [109.028702, 23.0], [119.050102, 62.0], [121.028801, 20.0], [122.037498, 42.0], [124.0158, 42.0], [125.0243, 388.0], [127.003403, 28.0], [135.045197, 49.0], [137.023804, 20.0], [139.040298, 19.0], [151.003693, 170.0], [152.011398, 88.0], [153.019104, 82.0], [165.018799, 27.0], [166.026794, 205.0], [168.006393, 21.0], [173.060593, 22.0], [178.998093, 23.0], [181.050705, 92.0], [185.061203, 40.0], [186.067596, 42.0], [188.047897, 31.0], [192.222504, 21.0], [193.050903, 22.0], [194.439499, 19.0], [198.0168, 27.0], [199.076797, 30.0], [203.071793, 21.0], [213.054703, 34.0], [243.064896, 21.0], [243.102402, 173.0], [254.057404, 28.0], [287.055695, 136.0], [287.091888, 999.0], [287.22171, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,8-Dimethoxy-2(1H)-quinolinone (delta mass: 85.0526 Da; putative annotation: N/A; putative formula: C4H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:11237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350422", "EXTRACTSCAN": "28883", "SCANS": "28883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-c476fe87317319262d01"}, "peaks": [[133.029297, 19.0], [134.038605, 70.0], [135.044098, 12.0], [148.051498, 27.0], [161.024994, 17.0], [161.058105, 50.0], [162.029495, 30.0], [162.050095, 16.0], [175.039795, 32.0], [176.036606, 24.0], [176.071594, 13.0], [186.088898, 19.0], [190.0504, 28.0], [191.053802, 18.0], [191.062195, 28.0], [204.063599, 75.0], [205.074997, 12.0], [217.119095, 10.0], [219.095306, 21.0], [220.087097, 12.0], [229.103699, 14.0], [230.083206, 88.0], [231.088806, 76.0], [241.124298, 13.0], [273.087585, 268.0], [273.133301, 17.0], [273.237091, 11.0], [274.094513, 999.0], [275.099091, 195.0], [287.116486, 21.0], [289.061096, 10.0], [289.118103, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-L-ASPARTIC ACID (delta mass: 15.0108 Da; putative annotation: N/A; putative formula: HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A3_Hilic_neg:scan:6698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350423", "EXTRACTSCAN": "28884", "SCANS": "28884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400000000-b8e354b120d4ca6f5353"}, "peaks": [[61.988701, 12.0], [65.014397, 62.0], [65.999702, 25.0], [71.0131, 91.0], [73.040398, 999.0], [74.0252, 307.0], [83.050003, 28.0], [88.039597, 486.0], [90.008698, 59.0], [99.006599, 62.0], [99.061096, 31.0], [101.060799, 70.0], [101.074402, 62.0], [106.039299, 16.0], [119.028603, 85.0], [127.040298, 87.0], [132.032303, 36.0], [145.060593, 299.0], [145.066605, 37.0], [147.059601, 19.0], [152.924805, 19.0], [152.975204, 58.0], [158.915298, 59.0], [170.944901, 41.0], [174.048401, 153.0], [189.077301, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 125.2629 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_icMERS_3HRS_C_LIPID_111_NEG_19Apr16_Legolas_HSS-T3_A925:scan:1465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350424", "EXTRACTSCAN": "28885", "SCANS": "28885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-0490000000-4af92af9723676e21eab"}, "peaks": [[157.997894, 186.0], [161.172897, 251.0], [169.498993, 126.0], [185.331406, 200.0], [196.107101, 552.0], [201.057907, 160.0], [202.003693, 103.0], [223.183502, 456.0], [225.257401, 297.0], [239.267502, 999.0], [240.212601, 164.0], [243.006699, 110.0], [251.251404, 82.0], [255.221695, 492.0], [265.259399, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 176.0842 Da; putative annotation: N/A; putative formula: C11H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_050:scan:2698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350425", "EXTRACTSCAN": "28886", "SCANS": "28886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9610000000-cb4fc0758d31b3901130"}, "peaks": [[57.034302, 547.0], [59.013599, 999.0], [69.034302, 167.0], [71.013603, 206.0], [71.050102, 202.0], [72.992996, 656.0], [73.029404, 601.0], [75.008698, 218.0], [80.964798, 187.0], [83.049896, 219.0], [85.029404, 245.0], [87.008499, 747.0], [87.044701, 331.0], [95.050003, 186.0], [96.959396, 155.0], [97.029297, 194.0], [97.0662, 186.0], [99.008301, 192.0], [99.045097, 301.0], [101.0242, 190.0], [109.066002, 273.0], [111.045303, 263.0], [113.024101, 279.0], [113.060799, 231.0], [115.040001, 266.0], [116.928101, 165.0], [121.066299, 181.0], [123.081299, 207.0], [125.060997, 259.0], [127.039902, 149.0], [135.082306, 170.0], [137.061203, 212.0], [139.0401, 228.0], [139.077103, 209.0], [141.055496, 158.0], [151.076508, 209.0], [151.113007, 178.0], [163.077606, 201.0], [163.113297, 189.0], [175.114105, 182.0], [177.093506, 153.0], [179.1073, 187.0], [191.109299, 162.0], [193.087204, 149.0], [205.124802, 189.0], [219.138107, 202.0], [219.177795, 195.0], [231.140503, 154.0], [263.16629, 241.0], [307.15451, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 268.0949 Da; putative annotation: Orcinol .beta.-D-glucoside; putative formula: C13H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096962_n:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350426", "EXTRACTSCAN": "28887", "SCANS": "28887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009b-9410000000-756361fc7818fe93b735"}, "peaks": [[53.8046, 91.0], [59.012199, 438.0], [71.012398, 616.0], [73.027702, 219.0], [78.957497, 213.0], [82.137199, 117.0], [85.027702, 120.0], [89.023003, 999.0], [96.9589, 785.0], [96.968102, 554.0], [101.023003, 300.0], [122.081802, 120.0], [123.043404, 588.0], [125.023201, 417.0], [126.903603, 264.0], [131.0336, 147.0], [136.635406, 122.0], [165.054199, 151.0], [176.726593, 130.0], [203.328094, 112.0], [233.066696, 177.0], [245.391693, 127.0], [293.089203, 302.0], [351.925507, 130.0], [417.098206, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 557.3366 Da; putative annotation: N/A; putative formula: C33H43N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.393000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:930", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350427", "EXTRACTSCAN": "28888", "SCANS": "28888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-5900002300-897424b30dc4e2edd8c3"}, "peaks": [[59.012402, 244.0], [62.364201, 67.0], [66.217697, 55.0], [68.9944, 169.0], [71.012604, 294.0], [75.232697, 56.0], [89.023102, 579.0], [101.023399, 334.0], [112.984398, 999.0], [113.023102, 193.0], [119.033501, 358.0], [143.033997, 94.0], [161.044006, 101.0], [179.055801, 171.0], [272.625092, 52.0], [647.378296, 121.0], [690.390381, 441.0], [736.392029, 838.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 250.1571 Da; putative annotation: N/A; putative formula: C15H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:11568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350428", "EXTRACTSCAN": "28889", "SCANS": "28889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mi-9410100000-e3a15f559a34d443d881"}, "peaks": [[50.601101, 158.0], [52.917198, 155.0], [54.973801, 156.0], [58.2397, 134.0], [58.933399, 170.0], [59.013, 692.0], [61.9874, 361.0], [62.795601, 152.0], [65.875099, 202.0], [70.064697, 184.0], [71.0131, 793.0], [73.028702, 405.0], [77.974701, 160.0], [81.380302, 168.0], [83.013397, 187.0], [83.726501, 192.0], [85.0289, 288.0], [86.5522, 164.0], [88.307503, 165.0], [93.681099, 173.0], [93.904999, 157.0], [94.933403, 163.0], [95.210999, 227.0], [101.0242, 745.0], [105.019203, 463.0], [113.024498, 479.0], [118.042198, 207.0], [120.398598, 165.0], [145.055801, 192.0], [167.144394, 210.0], [169.623703, 166.0], [182.563202, 182.0], [197.719101, 181.0], [235.170303, 338.0], [265.773804, 192.0], [272.8237, 171.0], [329.768707, 180.0], [413.217285, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 830.5411 Da; putative annotation: N/A; putative formula: C45H74N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1009.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T40_Final:scan:13621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350429", "EXTRACTSCAN": "28890", "SCANS": "28890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9655000000-e0959e24f2ca6d50c70b"}, "peaks": [[54.0947, 46.0], [54.241199, 51.0], [56.545799, 44.0], [56.794399, 44.0], [56.888599, 42.0], [59.013, 416.0], [66.523201, 48.0], [67.425003, 46.0], [71.013298, 236.0], [73.028702, 56.0], [73.401901, 61.0], [73.422096, 48.0], [75.798302, 50.0], [83.013397, 89.0], [85.029099, 219.0], [85.824402, 52.0], [87.0084, 92.0], [87.312202, 46.0], [89.023903, 510.0], [89.026001, 44.0], [91.4095, 60.0], [99.435402, 61.0], [101.0242, 275.0], [112.985703, 147.0], [113.024498, 103.0], [114.120201, 50.0], [119.035202, 80.0], [125.024498, 99.0], [126.028198, 55.0], [137.872696, 54.0], [143.035004, 97.0], [144.111603, 51.0], [154.181503, 55.0], [156.103897, 64.0], [161.045898, 67.0], [171.102295, 272.0], [183.138901, 121.0], [211.134201, 166.0], [255.232803, 883.0], [256.236298, 78.0], [262.490814, 58.0], [288.318909, 64.0], [291.197388, 98.0], [309.207489, 78.0], [327.217804, 999.0], [328.222107, 243.0], [397.136902, 226.0], [621.032898, 66.0], [685.283386, 65.0], [795.265503, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 125.0414 Da; putative annotation: N/A; putative formula: C5H7N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350430", "EXTRACTSCAN": "28891", "SCANS": "28891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1290000000-330acdaebc67a382f1bc"}, "peaks": [[59.013699, 70.0], [71.014099, 52.0], [89.023804, 160.0], [91.055901, 17.0], [101.021797, 17.0], [124.026901, 57.0], [125.026703, 12.0], [138.056305, 13.0], [139.052902, 13.0], [142.087799, 27.0], [152.039307, 11.0], [156.103897, 11.0], [158.060303, 32.0], [160.074493, 51.0], [163.039902, 21.0], [163.062302, 65.0], [164.047104, 26.0], [170.117401, 12.0], [172.062195, 15.0], [182.080505, 24.0], [186.077606, 12.0], [188.108597, 27.0], [190.082199, 18.0], [197.080597, 13.0], [200.087906, 13.0], [203.080902, 301.0], [210.090195, 24.0], [211.089706, 13.0], [212.1035, 31.0], [213.081802, 13.0], [215.0802, 189.0], [219.077805, 43.0], [229.096893, 45.0], [230.111404, 34.0], [231.114105, 25.0], [232.058502, 14.0], [244.096298, 14.0], [255.078796, 14.0], [255.095596, 11.0], [256.110291, 20.0], [257.092804, 14.0], [257.111908, 11.0], [258.078094, 21.0], [269.115112, 15.0], [274.041107, 11.0], [274.059692, 11.0], [274.118103, 999.0], [286.089294, 15.0], [438.105011, 19.0], [438.172485, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 236.0539 Da; putative annotation: N/A; putative formula: C11H13N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:1400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350431", "EXTRACTSCAN": "28892", "SCANS": "28892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0inc-2901000000-fbf405d4200d455c6ba5"}, "peaks": [[57.298199, 116.0], [61.8745, 102.0], [64.503403, 121.0], [66.978996, 102.0], [69.926102, 120.0], [89.024399, 203.0], [97.029198, 262.0], [101.024498, 628.0], [116.0989, 114.0], [126.717796, 116.0], [134.980301, 153.0], [141.654404, 126.0], [143.034805, 592.0], [161.045593, 999.0], [163.645706, 116.0], [179.056, 658.0], [189.040695, 270.0], [221.066696, 310.0], [341.111511, 146.0], [383.120697, 428.0], [499.056885, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-sorbosonic acid (delta mass: 281.1779 Da; putative annotation: N/A; putative formula: C19H23NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-35:scan:1430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350432", "EXTRACTSCAN": "28893", "SCANS": "28893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-2339200000-705ef61fb764f6848974"}, "peaks": [[59.0135, 74.0], [60.189098, 71.0], [73.029404, 38.0], [84.008797, 42.0], [88.0037, 159.0], [96.008904, 39.0], [98.024696, 350.0], [100.003998, 129.0], [100.0401, 85.0], [112.004097, 41.0], [124.0401, 78.0], [126.019501, 43.0], [142.014297, 77.0], [142.050995, 90.0], [144.0298, 172.0], [144.066101, 79.0], [168.0298, 36.0], [193.014008, 177.0], [229.1577, 34.0], [283.134094, 33.0], [286.144592, 556.0], [287.147003, 84.0], [297.185913, 242.0], [298.183594, 101.0], [312.161285, 38.0], [313.180389, 157.0], [314.139709, 44.0], [315.160492, 35.0], [326.140198, 41.0], [326.176514, 68.0], [340.191498, 105.0], [341.174988, 232.0], [342.173401, 135.0], [345.171997, 46.0], [356.188385, 45.0], [366.170105, 42.0], [368.187012, 76.0], [370.203888, 43.0], [382.165985, 38.0], [384.180115, 999.0], [385.182495, 219.0], [386.194611, 328.0], [386.239685, 41.0], [405.204987, 42.0], [412.213013, 87.0], [428.206512, 133.0], [430.184387, 119.0], [430.225494, 131.0], [473.289215, 42.0], [474.212891, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 56.0263 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC5:scan:649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350433", "EXTRACTSCAN": "28894", "SCANS": "28894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-4900000000-1ddb10587ac32c95f043"}, "peaks": [[51.0247, 203.0], [55.019299, 106.0], [56.981499, 564.0], [110.004601, 75.0], [110.989799, 375.0], [120.044098, 78.0], [126.0382, 999.0], [154.030701, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 43.053 Da; putative annotation: N/A; putative formula: CH5N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:25_b2t2_double_KO:scan:398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350434", "EXTRACTSCAN": "28895", "SCANS": "28895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmr-1900000000-9682bd708bd8368f10fa"}, "peaks": [[59.3657, 99.0], [65.355499, 96.0], [71.723602, 119.0], [77.480904, 117.0], [78.957497, 115.0], [95.060303, 116.0], [108.055801, 277.0], [122.070999, 111.0], [123.055496, 272.0], [136.087204, 629.0], [144.144699, 105.0], [146.072205, 141.0], [150.102707, 681.0], [150.914902, 158.0], [151.050003, 172.0], [162.066498, 308.0], [164.082596, 215.0], [165.589401, 102.0], [166.097702, 999.0], [186.108002, 112.0], [194.092499, 194.0], [194.128601, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PHENYLETHANOLAMINE (delta mass: 25.9452 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0087_2:scan:6053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350435", "EXTRACTSCAN": "28896", "SCANS": "28896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-6900000000-ba398f66dc45668d7409"}, "peaks": [[57.776699, 108.0], [59.0126, 253.0], [60.229099, 94.0], [62.5522, 99.0], [65.305801, 108.0], [71.492401, 94.0], [71.791298, 104.0], [78.973099, 102.0], [91.0541, 149.0], [91.201302, 97.0], [96.176003, 93.0], [103.002502, 999.0], [105.619598, 98.0], [109.559502, 106.0], [115.505997, 100.0], [118.065102, 164.0], [118.9916, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 392.2935 Da; putative annotation: N/A; putative formula: C25H44O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350436", "EXTRACTSCAN": "28897", "SCANS": "28897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9101070000-5e939e47478f98a9e2af"}, "peaks": [[55.017899, 25.0], [57.033798, 58.0], [59.0131, 70.0], [71.013199, 147.0], [72.992401, 56.0], [75.008102, 475.0], [83.013199, 19.0], [85.028999, 292.0], [87.008301, 50.0], [95.013496, 29.0], [99.008598, 35.0], [113.024498, 200.0], [117.018997, 16.0], [175.024902, 12.0], [373.274597, 33.0], [391.284912, 87.0], [392.289703, 26.0], [505.317688, 44.0], [567.317871, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 258.0156 Da; putative annotation: N/A; putative formula: C9H14N2O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:3974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350437", "EXTRACTSCAN": "28898", "SCANS": "28898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5900000000-de1d2e44bc58e6184721"}, "peaks": [[44.998402, 98.0], [55.017399, 42.0], [59.011101, 847.0], [62.531898, 42.0], [71.0131, 49.0], [75.011497, 49.0], [76.108498, 42.0], [83.014, 42.0], [84.0196, 42.0], [85.031303, 98.0], [87.0047, 98.0], [87.25, 42.0], [89.021896, 369.0], [90.766098, 42.0], [99.003899, 98.0], [101.022102, 98.0], [105.0159, 42.0], [107.0317, 42.0], [109.035797, 42.0], [111.014099, 98.0], [113.020599, 196.0], [119.036003, 147.0], [123.006104, 42.0], [131.037094, 49.0], [141.017593, 584.0], [141.965393, 42.0], [142.980301, 147.0], [144.802704, 42.0], [147.028198, 42.0], [156.988297, 999.0], [158.057205, 42.0], [158.986099, 98.0], [160.061798, 42.0], [161.041199, 49.0], [162.223999, 42.0], [168.982101, 42.0], [171.0271, 98.0], [179.055206, 147.0], [195.0177, 42.0], [198.996399, 42.0], [227.068604, 42.0], [229.012604, 42.0], [257.143494, 42.0], [275.089691, 42.0], [279.06189, 42.0], [303.035095, 42.0], [333.11911, 42.0], [336.980286, 42.0], [338.703308, 42.0], [339.101715, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 272.4752 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA3_HILICneg:scan:3101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350438", "EXTRACTSCAN": "28899", "SCANS": "28899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i2j-8900000000-2dcbdfb5ce925aa3d22a"}, "peaks": [[55.017899, 54.0], [57.033298, 186.0], [59.012501, 442.0], [71.012398, 321.0], [72.991699, 197.0], [73.028198, 78.0], [74.0233, 83.0], [75.007301, 926.0], [79.955902, 81.0], [83.012604, 76.0], [83.023598, 319.0], [85.028, 999.0], [87.007301, 177.0], [89.023003, 85.0], [94.980103, 48.0], [95.012398, 176.0], [96.958801, 144.0], [99.007301, 167.0], [99.9244, 422.0], [100.925201, 56.0], [100.932899, 230.0], [103.002296, 57.0], [110.034599, 470.0], [111.008102, 49.0], [113.023102, 686.0], [114.934196, 49.0], [115.002296, 76.0], [115.919403, 538.0], [116.919601, 59.0], [116.9272, 730.0], [117.018303, 63.0], [117.928101, 87.0], [126.030098, 55.0], [129.017807, 81.0], [130.929993, 133.0], [132.928894, 50.0], [134.059799, 81.0], [142.942993, 84.0], [146.925095, 114.0], [148.923401, 71.0], [149.060593, 55.0], [153.040802, 649.0], [154.044998, 49.0], [175.024704, 71.0], [178.050095, 140.0], [193.0354, 53.0], [196.046906, 377.0], [216.033707, 82.0], [219.138397, 154.0], [263.130402, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propofol .beta.-D-glucuronide (delta mass: 11.8587 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350439", "EXTRACTSCAN": "28900", "SCANS": "28900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7901000000-b5d28cafea6e78a62c5f"}, "peaks": [[51.598999, 52.0], [52.489201, 59.0], [59.012402, 206.0], [61.4146, 70.0], [62.315899, 66.0], [71.012398, 148.0], [85.028, 365.0], [87.0075, 58.0], [89.022797, 78.0], [99.007301, 156.0], [104.119003, 63.0], [105.134804, 64.0], [113.023102, 185.0], [123.707703, 61.0], [131.435593, 56.0], [136.324707, 61.0], [188.987198, 999.0], [235.4048, 66.0], [256.434906, 65.0], [301.763885, 90.0], [316.867493, 69.0], [335.153503, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-O-Neohesperidoside Quercetin (NMR) - 38.8662eV (delta mass: 146.0576 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:2209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350440", "EXTRACTSCAN": "28901", "SCANS": "28901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0198201200-8232496aff458e4947a7"}, "peaks": [[53.564098, 16.0], [61.396801, 17.0], [77.604698, 19.0], [112.983902, 25.0], [115.264099, 22.0], [125.023697, 37.0], [130.374802, 22.0], [137.023804, 26.0], [151.002701, 56.0], [191.055206, 46.0], [202.061905, 22.0], [203.574295, 20.0], [243.029099, 51.0], [255.029404, 75.0], [271.024994, 230.0], [289.071198, 24.0], [299.019714, 999.0], [300.027008, 681.0], [301.034302, 515.0], [302.037506, 61.0], [324.899506, 26.0], [377.452698, 21.0], [431.796814, 22.0], [446.08551, 276.0], [447.093811, 109.0], [457.661896, 22.0], [531.393005, 23.0], [535.059082, 23.0], [607.214172, 23.0], [609.145508, 172.0], [610.151917, 51.0], [755.204712, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 254.2314 Da; putative annotation: N/A; putative formula: C11H26N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:18585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350441", "EXTRACTSCAN": "28902", "SCANS": "28902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0000900000-efd9fef4c3168ec9f90d"}, "peaks": [[152.997498, 14.0], [255.226395, 24.0], [255.2435, 24.0], [271.230988, 147.0], [313.2789, 27.0], [353.237396, 29.0], [408.99939, 12.0], [409.321014, 213.0], [410.314087, 999.0], [411.321686, 64.0], [438.317505, 24.0], [482.339386, 435.0], [482.364105, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-Anisic acid (delta mass: 162.0503 Da; putative annotation: N/A; putative formula: C10H10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.30.WWC1_neg:scan:2439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350442", "EXTRACTSCAN": "28903", "SCANS": "28903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3809000000-a19d9f89a7f88079f5c5"}, "peaks": [[85.030098, 62.0], [93.034103, 258.0], [94.0373, 54.0], [101.024696, 82.0], [107.050697, 172.0], [109.030197, 59.0], [113.023201, 40.0], [121.029503, 60.0], [123.044502, 47.0], [133.026398, 47.0], [136.039505, 74.0], [151.039093, 195.0], [153.021194, 65.0], [154.049698, 108.0], [313.052887, 67.0], [313.091095, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 256.0358 Da; putative annotation: N/A; putative formula: C8H17O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350443", "EXTRACTSCAN": "28904", "SCANS": "28904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0900000000-9d0c920226b03a0546fa"}, "peaks": [[58.338799, 17.0], [59.012402, 22.0], [72.991699, 145.0], [75.006302, 21.0], [75.100601, 15.0], [80.963501, 19.0], [82.183296, 17.0], [87.101097, 19.0], [107.048798, 19.0], [109.028397, 39.0], [121.673401, 26.0], [123.007401, 142.0], [123.043701, 57.0], [133.028397, 85.0], [135.0439, 999.0], [135.054504, 25.0], [136.046707, 50.0], [137.022995, 26.0], [151.038605, 38.0], [155.052094, 18.0], [161.009506, 27.0], [161.023193, 838.0], [162.026794, 33.0], [163.397293, 16.0], [178.026199, 33.0], [179.034103, 339.0], [197.0448, 210.0], [205.208405, 18.0], [237.055298, 43.0], [252.388901, 24.0], [255.029404, 50.0], [285.039703, 24.0], [300.209686, 25.0], [310.049103, 21.0], [338.15509, 20.0], [408.208008, 21.0], [408.596313, 23.0], [409.131714, 25.0], [442.263306, 20.0], [492.100403, 19.0], [503.562012, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Quinic acid - 30.0 eV (delta mass: 53.9925 Da; putative annotation: N/A; putative formula: C3H2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350444", "EXTRACTSCAN": "28905", "SCANS": "28905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-3910000000-a9d4eb900a53545cec4a"}, "peaks": [[59.0144, 503.0], [61.989498, 126.0], [70.997597, 81.0], [71.050201, 350.0], [74.992203, 55.0], [83.0868, 116.0], [86.990601, 149.0], [87.006798, 268.0], [89.007698, 151.0], [91.053703, 91.0], [93.035004, 339.0], [95.050697, 171.0], [97.030701, 141.0], [99.0261, 159.0], [108.0196, 133.0], [109.065002, 233.0], [111.018799, 269.0], [111.046303, 151.0], [115.0214, 394.0], [123.043098, 248.0], [124.013298, 107.0], [125.042397, 71.0], [135.046005, 334.0], [138.033203, 75.0], [139.040298, 953.0], [141.002396, 114.0], [145.031601, 365.0], [145.038193, 96.0], [149.025101, 78.0], [150.036606, 235.0], [151.037994, 118.0], [153.055603, 296.0], [155.016403, 99.0], [155.070908, 119.0], [157.052597, 80.0], [167.081299, 289.0], [169.098206, 62.0], [171.012695, 209.0], [173.028702, 210.0], [173.075806, 84.0], [181.050705, 322.0], [185.093399, 87.0], [185.154495, 282.0], [193.054596, 554.0], [199.169495, 630.0], [213.019104, 93.0], [215.039001, 187.0], [245.046707, 999.0], [245.060501, 100.0], [245.102203, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 130.0787 Da; putative annotation: N/A; putative formula: C10H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350445", "EXTRACTSCAN": "28906", "SCANS": "28906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910000000-12442d891f4af887215d"}, "peaks": [[55.017899, 151.0], [57.033798, 160.0], [59.012798, 399.0], [69.0336, 158.0], [71.012604, 187.0], [72.992104, 623.0], [73.028603, 999.0], [75.007797, 419.0], [81.033699, 173.0], [83.013, 255.0], [83.049301, 187.0], [85.028503, 321.0], [87.007698, 362.0], [95.049202, 190.0], [97.028702, 332.0], [99.007797, 274.0], [99.044098, 255.0], [101.023697, 324.0], [107.0495, 234.0], [109.028603, 182.0], [111.008003, 222.0], [111.044197, 206.0], [113.0233, 219.0], [113.059998, 143.0], [115.039001, 185.0], [121.064499, 145.0], [123.043999, 211.0], [125.023697, 256.0], [125.060204, 154.0], [127.039299, 205.0], [135.044296, 171.0], [137.060196, 189.0], [139.0392, 181.0], [141.054703, 152.0], [147.0811, 145.0], [149.060196, 183.0], [151.039597, 162.0], [153.055405, 173.0], [161.060303, 239.0], [161.097397, 181.0], [165.055298, 182.0], [167.070404, 181.0], [173.060699, 157.0], [175.0755, 163.0], [177.091995, 190.0], [189.091797, 147.0], [219.878006, 209.0], [219.903793, 488.0], [303.129913, 152.0], [471.187988, 572.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 173.9942 Da; putative annotation: N/A; putative formula: C3H3N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350446", "EXTRACTSCAN": "28907", "SCANS": "28907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-73fe8a99c1ca2833dde8"}, "peaks": [[59.012798, 44.0], [71.012802, 31.0], [78.957901, 74.0], [87.007599, 29.0], [89.017097, 28.0], [89.023499, 999.0], [96.968399, 66.0], [101.023399, 71.0], [101.727699, 29.0], [110.177101, 30.0], [113.023201, 51.0], [119.033897, 57.0], [127.036697, 30.0], [128.034393, 73.0], [131.081802, 46.0], [161.044098, 39.0], [172.061005, 87.0], [172.984894, 188.0], [173.0569, 49.0], [173.103394, 89.0], [174.076508, 161.0], [179.055496, 50.0], [220.866394, 32.0], [221.065399, 68.0], [235.046799, 41.0], [349.052612, 32.0], [367.748413, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-HYDROXYBENZALDEHYDE (delta mass: 58.0055 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_40LM_BESC-360-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run282:scan:1883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350447", "EXTRACTSCAN": "28908", "SCANS": "28908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5900000000-fa7bd9c757e1b20cd082"}, "peaks": [[55.018902, 12.0], [59.013699, 240.0], [59.015598, 14.0], [71.013802, 148.0], [82.005997, 28.0], [87.008797, 11.0], [89.024399, 97.0], [90.998199, 14.0], [91.018898, 60.0], [92.026703, 420.0], [95.013802, 128.0], [101.024399, 26.0], [108.021698, 382.0], [113.024498, 22.0], [120.021797, 162.0], [121.029602, 69.0], [123.009003, 17.0], [134.988007, 44.0], [135.045395, 10.0], [136.016602, 141.0], [151.040207, 105.0], [158.951202, 13.0], [173.503296, 19.0], [178.977997, 14.0], [179.035004, 999.0], [179.054398, 17.0], [179.071198, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 472.2069 Da; putative annotation: N/A; putative formula: C32H29N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B11_278:scan:1564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350448", "EXTRACTSCAN": "28909", "SCANS": "28909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9500004000-b5879a167e6aa2d2099d"}, "peaks": [[53.7831, 79.0], [59.012901, 510.0], [69.110298, 88.0], [71.0131, 261.0], [71.367401, 88.0], [78.472099, 101.0], [80.902702, 93.0], [85.0289, 156.0], [86.077904, 111.0], [87.483101, 97.0], [89.023903, 425.0], [91.890999, 92.0], [101.0242, 326.0], [109.953003, 106.0], [113.024399, 426.0], [119.034599, 195.0], [179.055801, 173.0], [196.215302, 100.0], [615.285828, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 701.631 Da; putative annotation: N/A; putative formula: C45H83NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "880.687000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350449", "EXTRACTSCAN": "28910", "SCANS": "28910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2300000090-86852b1492ad4abf2d4d"}, "peaks": [[71.012497, 67.0], [89.023102, 146.0], [96.959, 24.0], [101.0233, 83.0], [113.023399, 53.0], [119.033997, 92.0], [131.033997, 18.0], [143.034103, 36.0], [161.044998, 40.0], [179.055496, 110.0], [672.631104, 69.0], [834.681396, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 254.1522 Da; putative annotation: N/A; putative formula: C14H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:10546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350450", "EXTRACTSCAN": "28911", "SCANS": "28911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9400100000-4102721b8de39b365d8e"}, "peaks": [[59.013, 792.0], [59.054699, 82.0], [61.987598, 163.0], [62.322899, 81.0], [70.673103, 81.0], [71.0131, 951.0], [74.282204, 80.0], [84.094597, 87.0], [85.0289, 115.0], [86.356003, 92.0], [89.024002, 999.0], [89.655502, 104.0], [91.913002, 96.0], [92.985703, 88.0], [101.0242, 525.0], [101.7966, 92.0], [105.4991, 95.0], [113.0243, 304.0], [119.035004, 266.0], [123.219803, 100.0], [151.062607, 95.0], [189.402496, 108.0], [199.134003, 155.0], [249.411896, 105.0], [282.227814, 121.0], [301.449097, 112.0], [402.747192, 118.0], [405.213501, 716.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 266.152 Da; putative annotation: N/A; putative formula: C15H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F9:scan:956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350451", "EXTRACTSCAN": "28912", "SCANS": "28912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9600100000-daef5b4faf36bd0b390f"}, "peaks": [[55.210499, 71.0], [57.034, 149.0], [59.013302, 999.0], [59.207001, 69.0], [62.701099, 69.0], [65.703796, 66.0], [71.013496, 521.0], [73.028801, 160.0], [75.008301, 217.0], [78.334602, 77.0], [83.013397, 99.0], [83.049896, 190.0], [85.0075, 111.0], [85.029297, 331.0], [87.044899, 327.0], [89.024101, 525.0], [94.386597, 100.0], [97.065697, 114.0], [99.008904, 79.0], [99.045197, 255.0], [101.024101, 459.0], [111.045601, 95.0], [113.024498, 215.0], [113.061203, 89.0], [115.040199, 146.0], [119.035103, 195.0], [125.061096, 242.0], [125.097397, 349.0], [127.040001, 86.0], [135.081497, 80.0], [138.4189, 80.0], [141.092697, 129.0], [145.051697, 108.0], [159.103394, 137.0], [187.097702, 799.0], [187.149994, 122.0], [272.519104, 90.0], [381.334015, 92.0], [389.3367, 90.0], [429.206604, 547.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Probenecid (delta mass: 13.0321 Da; putative annotation: N/A; putative formula: CH3NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_I:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350452", "EXTRACTSCAN": "28913", "SCANS": "28913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3970000000-a305f3b603349819c352"}, "peaks": [[57.033901, 49.0], [59.013199, 76.0], [63.961601, 494.0], [64.969704, 224.0], [68.994904, 239.0], [79.9571, 37.0], [85.029404, 171.0], [96.959999, 63.0], [99.008698, 57.0], [112.985603, 381.0], [113.024803, 180.0], [121.065903, 111.0], [130.993103, 49.0], [139.113602, 71.0], [139.994095, 295.0], [141.001694, 952.0], [142.993393, 70.0], [164.075104, 336.0], [166.925095, 47.0], [167.108093, 40.0], [178.054901, 51.0], [180.990204, 69.0], [183.865906, 42.0], [188.997498, 51.0], [190.993607, 42.0], [192.992004, 64.0], [193.008804, 39.0], [196.043793, 277.0], [198.059601, 827.0], [198.075897, 42.0], [202.044205, 39.0], [211.098495, 55.0], [213.016998, 67.0], [216.992203, 132.0], [228.161606, 42.0], [228.989395, 64.0], [235.171799, 145.0], [236.998398, 54.0], [237.151398, 74.0], [240.107803, 61.0], [253.181, 379.0], [256.983185, 330.0], [276.991913, 139.0], [279.161194, 78.0], [284.098602, 71.0], [296.618103, 186.0], [296.99649, 45.0], [297.128906, 505.0], [297.172211, 999.0], [297.205688, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epitestosterone (delta mass: 40.0317 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4895:FRAG_VL_NEG:scan:1171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350453", "EXTRACTSCAN": "28914", "SCANS": "28914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-939733a05ff5fd970339"}, "peaks": [[57.034, 56.0], [57.034199, 57.0], [59.012699, 58.0], [59.012901, 135.0], [59.0131, 238.0], [59.013401, 332.0], [59.013599, 289.0], [59.013802, 169.0], [59.014, 54.0], [71.013496, 40.0], [79.956703, 69.0], [79.957001, 104.0], [79.957397, 99.0], [79.957703, 61.0], [96.9589, 71.0], [96.959396, 139.0], [96.959801, 210.0], [96.960297, 206.0], [96.960701, 129.0], [96.961197, 58.0], [114.936096, 38.0], [119.049301, 46.0], [119.049896, 71.0], [119.050499, 72.0], [119.051102, 46.0], [183.008408, 116.0], [183.009506, 378.0], [183.010696, 701.0], [183.011902, 999.0], [183.013107, 876.0], [183.014206, 535.0], [183.015396, 221.0], [183.016602, 58.0], [184.012604, 65.0], [184.013794, 129.0], [184.014999, 196.0], [184.016098, 189.0], [184.017303, 121.0], [184.018494, 59.0], [185.006195, 63.0], [185.007401, 99.0], [185.008606, 97.0], [185.009796, 61.0], [197.026398, 40.0], [197.027695, 55.0], [197.029007, 44.0], [230.151993, 40.0], [230.153595, 67.0], [230.155304, 81.0], [230.156906, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 283.9822 Da; putative annotation: N/A; putative formula: C12H12S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350454", "EXTRACTSCAN": "28915", "SCANS": "28915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6553900000-4e625c54d31c4a1163fd"}, "peaks": [[52.760399, 129.0], [59.014, 311.0], [71.014503, 538.0], [73.030197, 163.0], [85.030403, 167.0], [89.024696, 378.0], [101.025002, 434.0], [111.021004, 138.0], [113.0252, 160.0], [151.004395, 146.0], [163.066193, 166.0], [189.043304, 188.0], [203.829193, 134.0], [222.969498, 183.0], [273.028595, 252.0], [275.008087, 262.0], [285.127411, 510.0], [301.019287, 284.0], [303.040405, 220.0], [303.135406, 213.0], [303.216614, 264.0], [419.04071, 999.0], [465.121002, 883.0], [465.270386, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 326.2248 Da; putative annotation: N/A; putative formula: C22H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094589:230421-Exp-PAN-1-110-SMGA-MSMS1:scan:4533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350455", "EXTRACTSCAN": "28916", "SCANS": "28916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9300060000-036e737874ccd45022cf"}, "peaks": [[57.0345, 59.0], [58.124901, 55.0], [58.9384, 53.0], [59.014, 240.0], [61.348, 60.0], [68.2705, 59.0], [71.013901, 158.0], [71.8106, 60.0], [72.993202, 147.0], [75.009003, 93.0], [78.849503, 62.0], [80.127602, 52.0], [83.638901, 59.0], [85.0298, 182.0], [87.008904, 115.0], [113.024696, 207.0], [131.035202, 61.0], [132.982605, 63.0], [184.508606, 58.0], [193.035599, 172.0], [227.424301, 90.0], [268.057404, 53.0], [339.892303, 55.0], [357.451691, 56.0], [448.050903, 58.0], [451.199799, 60.0], [519.258423, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 46.0574 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350456", "EXTRACTSCAN": "28917", "SCANS": "28917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01y2-9303000000-e0832ae771a503fe2e86"}, "peaks": [[51.260201, 38.0], [57.033199, 120.0], [58.241901, 40.0], [59.012402, 251.0], [62.4235, 43.0], [71.012398, 373.0], [72.991501, 150.0], [73.028, 196.0], [75.007301, 579.0], [84.019798, 47.0], [85.028, 634.0], [87.007301, 169.0], [89.022797, 114.0], [95.012604, 92.0], [97.016998, 41.0], [99.007202, 70.0], [106.803398, 47.0], [113.023003, 743.0], [114.026802, 66.0], [129.017303, 57.0], [146.461899, 45.0], [170.211197, 46.0], [191.1064, 67.0], [235.119507, 56.0], [345.154297, 999.0], [363.263489, 52.0], [367.123688, 104.0], [413.173004, 147.0], [413.218597, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinolcarboxylic acid (delta mass: 70.0052 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P24_NEG:scan:2507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350457", "EXTRACTSCAN": "28918", "SCANS": "28918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8970000000-ff9201167545ae0a4e56"}, "peaks": [[53.022301, 46.0], [54.066898, 44.0], [55.6506, 43.0], [57.033298, 60.0], [59.012501, 130.0], [59.1758, 47.0], [65.0019, 378.0], [68.996803, 72.0], [69.033203, 70.0], [71.319504, 100.0], [72.546501, 54.0], [81.033203, 75.0], [81.951897, 48.0], [83.012497, 440.0], [85.028099, 97.0], [89.002098, 96.0], [95.012604, 71.0], [95.049004, 53.0], [95.2099, 49.0], [96.958801, 251.0], [107.0485, 93.0], [109.028198, 108.0], [111.0075, 59.0], [111.080498, 58.0], [123.043503, 182.0], [125.023201, 76.0], [127.002403, 58.0], [133.028, 88.0], [133.064804, 77.0], [137.022903, 89.0], [137.059402, 81.0], [151.038696, 259.0], [151.0755, 101.0], [163.039398, 91.0], [165.018005, 72.0], [170.595398, 63.0], [177.017807, 258.0], [181.049606, 118.0], [195.028305, 128.0], [195.065598, 158.0], [195.102203, 125.0], [197.270294, 55.0], [200.244904, 55.0], [221.008499, 489.0], [239.019394, 999.0], [239.057297, 147.0], [239.092194, 219.0], [239.128098, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 414.1546 Da; putative annotation: Massbank:PR309420 Benzyl alcohol + Hex-Hex; putative formula: C19H26O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E7_RE7_01_8381:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350458", "EXTRACTSCAN": "28919", "SCANS": "28919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-1940000100-7a6cd61b6bbfc0028ee2"}, "peaks": [[84.906601, 49.0], [84.958, 50.0], [85.029404, 70.0], [85.130096, 20.0], [89.0252, 53.0], [97.075996, 19.0], [99.006302, 97.0], [101.026001, 202.0], [108.054001, 48.0], [109.889198, 22.0], [113.025398, 164.0], [115.046204, 31.0], [119.030098, 130.0], [121.331299, 24.0], [131.034195, 134.0], [137.095306, 43.0], [143.0392, 52.0], [146.025803, 19.0], [150.035706, 49.0], [152.571106, 18.0], [159.021698, 73.0], [161.044205, 820.0], [167.032898, 55.0], [179.057007, 569.0], [180.060593, 42.0], [180.806595, 12.0], [187.047104, 43.0], [205.035294, 34.0], [221.0681, 999.0], [223.066696, 38.0], [241.057205, 44.0], [263.05069, 57.0], [263.074097, 200.0], [283.648987, 14.0], [299.030792, 30.0], [323.093903, 63.0], [324.105103, 34.0], [339.125214, 90.0], [340.116089, 39.0], [357.955292, 21.0], [437.985107, 38.0], [524.203796, 49.0], [578.973572, 25.0], [596.949829, 11.0], [755.170593, 20.0], [755.237671, 425.0], [755.304871, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 719.4261 Da; putative annotation: Spirosolane-15-keto-3-ol-3-O-diglycoside; putative formula: C39H61NO11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "898.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_21RF17250_NEG:scan:986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350459", "EXTRACTSCAN": "28920", "SCANS": "28920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3600000290-78286d5f04b20a2dab0a"}, "peaks": [[71.012497, 111.0], [73.028099, 16.0], [85.028198, 25.0], [87.007401, 13.0], [89.023102, 232.0], [95.012398, 11.0], [99.007698, 16.0], [101.023201, 131.0], [103.038803, 32.0], [113.0233, 143.0], [119.033897, 118.0], [125.0233, 23.0], [131.033707, 35.0], [143.033798, 64.0], [149.044296, 19.0], [161.044907, 51.0], [163.060104, 75.0], [179.054901, 45.0], [205.070908, 53.0], [247.081696, 13.0], [508.34259, 23.0], [574.376709, 17.0], [706.414185, 30.0], [720.434814, 231.0], [852.47583, 999.0], [853.478271, 30.0], [898.490479, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Fluoroindole-2-carboxylic acid (delta mass: 71.0317 Da; putative annotation: N/A; putative formula: C3H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:1957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350460", "EXTRACTSCAN": "28921", "SCANS": "28921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0920000000-34eba22fbbb4a49b7bdf"}, "peaks": [[71.023804, 11.0], [91.0289, 61.0], [106.039803, 25.0], [120.044601, 10.0], [120.055397, 11.0], [125.034401, 24.0], [134.034897, 999.0], [177.040894, 15.0], [178.024994, 50.0], [205.072495, 221.0], [249.062698, 37.0], [249.124207, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 124.0888 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350461", "EXTRACTSCAN": "28922", "SCANS": "28922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9533000000-7c42eb1631194694fb06"}, "peaks": [[57.033501, 391.0], [59.012699, 527.0], [71.012901, 149.0], [72.991898, 228.0], [73.028397, 250.0], [75.0075, 110.0], [78.917801, 67.0], [83.049202, 257.0], [85.028397, 166.0], [87.007698, 999.0], [87.0438, 67.0], [95.049202, 90.0], [97.028, 116.0], [97.064697, 212.0], [99.043999, 185.0], [101.023102, 94.0], [109.064598, 97.0], [111.044098, 107.0], [111.080498, 78.0], [113.0233, 91.0], [113.059601, 157.0], [115.038902, 93.0], [123.044098, 71.0], [123.080704, 72.0], [125.059898, 148.0], [127.039299, 181.0], [127.075699, 111.0], [129.054703, 140.0], [137.059402, 134.0], [139.0755, 137.0], [141.055206, 64.0], [151.075607, 90.0], [151.111893, 90.0], [153.054703, 87.0], [153.091202, 145.0], [155.070099, 77.0], [195.102097, 124.0], [199.097, 73.0], [213.112701, 175.0], [218.881805, 205.0], [221.046005, 90.0], [239.091705, 99.0], [239.127594, 144.0], [241.107895, 111.0], [243.0867, 122.0], [257.102692, 135.0], [257.138885, 118.0], [283.117889, 111.0], [301.09201, 378.0], [301.129211, 963.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 110.0365 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:1567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350462", "EXTRACTSCAN": "28923", "SCANS": "28923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-9612000000-6baa391ff2a794808a71"}, "peaks": [[50.1656, 56.0], [52.135502, 51.0], [55.017601, 65.0], [59.012501, 999.0], [71.012497, 599.0], [73.028099, 202.0], [82.360001, 45.0], [83.012299, 53.0], [84.419701, 48.0], [85.028099, 161.0], [89.023102, 163.0], [101.023102, 310.0], [109.028, 59.0], [111.0439, 65.0], [111.0802, 100.0], [113.023201, 196.0], [119.0336, 120.0], [123.043198, 62.0], [126.197899, 48.0], [157.086105, 118.0], [161.044296, 170.0], [185.080994, 206.0], [187.248398, 45.0], [191.879395, 49.0], [199.060501, 201.0], [225.984299, 46.0], [229.071396, 365.0], [319.102905, 303.0], [319.140015, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosamine 6-phosphate (delta mass: 42.0021 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350463", "EXTRACTSCAN": "28924", "SCANS": "28924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5912000000-605b4e5e0257abaf2314"}, "peaks": [[59.012402, 53.0], [89.0233, 167.0], [90.026604, 13.0], [96.958504, 862.0], [100.038696, 28.0], [101.023499, 64.0], [118.049797, 136.0], [119.033997, 77.0], [119.053596, 15.0], [124.0065, 26.0], [138.969498, 384.0], [159.076202, 12.0], [184.0625, 40.0], [186.024506, 59.0], [198.990402, 999.0], [264.0177, 16.0], [282.030792, 288.0], [300.040894, 492.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 134.0363 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:1961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350464", "EXTRACTSCAN": "28925", "SCANS": "28925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-5904000000-d2b06fbd3554106e8b1b"}, "peaks": [[56.450001, 48.0], [59.012501, 562.0], [60.326401, 51.0], [71.012398, 298.0], [72.991402, 56.0], [73.027901, 126.0], [79.956001, 55.0], [81.032501, 57.0], [83.012604, 59.0], [85.027901, 98.0], [88.964302, 50.0], [89.023003, 253.0], [93.033096, 76.0], [95.048897, 88.0], [101.023201, 184.0], [103.959602, 53.0], [108.577599, 64.0], [109.028297, 67.0], [109.064598, 64.0], [111.007202, 62.0], [113.022697, 128.0], [119.033096, 54.0], [119.048698, 87.0], [121.027496, 64.0], [121.064301, 79.0], [123.007004, 122.0], [123.080101, 77.0], [124.015099, 72.0], [125.023102, 81.0], [138.031006, 134.0], [145.853897, 55.0], [151.037994, 81.0], [151.074799, 66.0], [168.005203, 88.0], [168.041306, 151.0], [182.020905, 101.0], [183.028793, 708.0], [183.065704, 271.0], [255.087097, 109.0], [299.111115, 87.0], [327.075409, 58.0], [327.114807, 67.0], [345.08139, 999.0], [345.120789, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 27.9938 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350465", "EXTRACTSCAN": "28926", "SCANS": "28926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-51aa3833804f590d48f7"}, "peaks": [[41.997398, 21.0], [59.0145, 21.0], [63.958302, 18.0], [64.304901, 18.0], [64.969299, 21.0], [67.016296, 21.0], [72.003502, 21.0], [73.029198, 21.0], [76.966103, 21.0], [79.953697, 453.0], [80.960899, 222.0], [81.1241, 18.0], [81.277397, 18.0], [81.536102, 18.0], [81.947701, 21.0], [83.009697, 18.0], [84.0037, 18.0], [87.0056, 18.0], [89.774902, 18.0], [90.391197, 18.0], [91.972099, 18.0], [95.011803, 21.0], [96.957397, 42.0], [105.026001, 42.0], [106.974998, 42.0], [108.019798, 104.0], [110.9505, 21.0], [118.029503, 21.0], [122.024902, 464.0], [123.026802, 999.0], [124.031097, 21.0], [127.930397, 18.0], [133.0224, 62.0], [134.022705, 156.0], [135.030106, 42.0], [136.036301, 21.0], [138.046799, 174.0], [139.024399, 42.0], [148.044907, 21.0], [150.052307, 62.0], [150.995499, 21.0], [153.000198, 18.0], [154.011902, 18.0], [154.9832, 21.0], [156.062805, 18.0], [156.537201, 18.0], [163.015701, 18.0], [178.085999, 18.0], [181.033295, 62.0], [196.047699, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroxy-methoxy cinnamic acid (delta mass: 174.031 Da; putative annotation: N/A; putative formula: C4H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:10924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350466", "EXTRACTSCAN": "28927", "SCANS": "28927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0139000000-d2f2007cbe3dcb93cddc"}, "peaks": [[101.023399, 26.0], [157.014603, 213.0], [160.016907, 44.0], [163.040894, 33.0], [164.049393, 11.0], [171.030197, 34.0], [175.037399, 46.0], [181.042603, 12.0], [181.054199, 70.0], [185.130493, 12.0], [191.026596, 24.0], [193.049103, 85.0], [199.132797, 25.0], [205.051102, 19.0], [205.061203, 25.0], [208.045807, 25.0], [209.114502, 69.0], [223.056305, 52.0], [223.072098, 13.0], [227.223297, 13.0], [234.065399, 27.0], [249.091904, 69.0], [265.057587, 99.0], [279.061707, 138.0], [280.073792, 138.0], [286.184906, 15.0], [287.091309, 425.0], [291.06839, 30.0], [292.035797, 163.0], [293.04541, 74.0], [293.084686, 89.0], [305.161987, 213.0], [306.213501, 15.0], [307.062012, 669.0], [307.085785, 30.0], [307.188995, 137.0], [308.068787, 999.0], [309.061615, 46.0], [309.088989, 138.0], [324.07251, 31.0], [325.197205, 47.0], [331.208099, 63.0], [352.043488, 98.0], [352.064911, 318.0], [353.062805, 49.0], [367.085297, 930.0], [367.150299, 50.0], [367.163391, 83.0], [367.205902, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 308.1466 Da; putative annotation: N/A; putative formula: C13H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350467", "EXTRACTSCAN": "28928", "SCANS": "28928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-9801100000-2a946c04894e4b179542"}, "peaks": [[53.126701, 71.0], [59.012402, 524.0], [61.986801, 244.0], [65.089996, 76.0], [68.994301, 717.0], [71.012398, 512.0], [72.849899, 74.0], [73.027702, 148.0], [83.012299, 93.0], [85.027802, 174.0], [89.022903, 679.0], [101.023102, 674.0], [108.461098, 82.0], [112.9842, 999.0], [113.023102, 168.0], [119.033798, 450.0], [119.048302, 94.0], [146.990494, 78.0], [147.033096, 97.0], [161.043503, 95.0], [163.038696, 168.0], [179.054794, 117.0], [279.144287, 164.0], [289.373688, 120.0], [300.237701, 86.0], [300.373993, 109.0], [300.67691, 93.0], [359.646088, 87.0], [408.269012, 107.0], [410.186615, 98.0], [436.205597, 92.0], [441.197296, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 130.0632 Da; putative annotation: Mevalonic acid; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_B10:scan:85", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350468", "EXTRACTSCAN": "28929", "SCANS": "28929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9510000000-a6d6ee0e67237c65a68f"}, "peaks": [[57.033901, 27.0], [59.013199, 999.0], [61.0289, 278.0], [69.033997, 30.0], [71.013298, 99.0], [71.049698, 31.0], [72.992599, 163.0], [73.028999, 83.0], [75.008301, 115.0], [78.958702, 119.0], [81.034203, 21.0], [83.013496, 30.0], [83.049896, 133.0], [84.992599, 25.0], [85.029297, 62.0], [85.065498, 40.0], [87.008499, 242.0], [87.044701, 49.0], [89.024101, 33.0], [95.050201, 55.0], [97.029297, 19.0], [99.008499, 26.0], [99.045097, 45.0], [101.060898, 44.0], [103.003799, 21.0], [103.0401, 56.0], [111.008698, 27.0], [111.045097, 20.0], [112.987999, 43.0], [113.024597, 40.0], [113.060898, 288.0], [115.039902, 41.0], [127.040298, 21.0], [129.019394, 357.0], [129.028793, 18.0], [129.055801, 40.0], [129.092194, 21.0], [131.035095, 20.0], [139.076508, 51.0], [145.050705, 97.0], [157.014496, 270.0], [157.050598, 48.0], [157.087296, 106.0], [159.066101, 22.0], [189.113297, 21.0], [201.077698, 38.0], [201.113693, 21.0], [219.052002, 87.0], [219.088898, 118.0], [219.125305, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 137.0481 Da; putative annotation: N/A; putative formula: C7H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep2:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350469", "EXTRACTSCAN": "28930", "SCANS": "28930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-2984000000-56ccfaf9fd4849e3025b"}, "peaks": [[51.7384, 23.0], [52.444302, 22.0], [54.480301, 26.0], [56.874901, 21.0], [59.0126, 23.0], [59.898499, 21.0], [60.620899, 24.0], [64.723602, 25.0], [73.028297, 42.0], [82.028503, 29.0], [83.049004, 28.0], [87.007599, 36.0], [91.335297, 25.0], [99.044197, 23.0], [110.023598, 27.0], [113.058701, 23.0], [122.059998, 41.0], [124.039398, 32.0], [132.044296, 22.0], [136.039505, 68.0], [138.055099, 999.0], [146.960297, 30.0], [150.055298, 26.0], [174.091797, 45.0], [174.955093, 34.0], [190.0867, 29.0], [191.081497, 26.0], [215.274307, 641.0], [217.0979, 66.0], [217.134094, 31.0], [218.081497, 33.0], [218.118607, 78.0], [229.098099, 58.0], [233.093506, 51.0], [243.113907, 68.0], [261.088593, 67.0], [261.124512, 211.0], [287.103302, 26.0], [301.7034, 83.0], [305.081085, 54.0], [305.114594, 480.0], [305.149414, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 84.0572 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:2101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350470", "EXTRACTSCAN": "28931", "SCANS": "28931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7590000000-dafeb89bff6f895b5320"}, "peaks": [[51.194, 39.0], [57.033199, 117.0], [59.0126, 323.0], [68.597099, 39.0], [69.033203, 44.0], [69.634003, 219.0], [71.012604, 77.0], [71.048798, 172.0], [72.991699, 75.0], [73.028099, 120.0], [75.007599, 206.0], [83.048897, 128.0], [85.064598, 162.0], [96.777496, 62.0], [99.079903, 59.0], [101.059799, 47.0], [109.064598, 71.0], [111.043404, 48.0], [111.080002, 61.0], [129.054306, 172.0], [149.5569, 40.0], [155.070206, 161.0], [159.065308, 69.0], [171.101303, 75.0], [173.080704, 544.0], [189.112, 158.0], [197.080902, 66.0], [215.092407, 268.0], [215.128799, 93.0], [233.079605, 43.0], [233.102997, 999.0], [233.137207, 805.0], [233.157593, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 343.127 Da; putative annotation: N/A; putative formula: C15H21NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:4663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350471", "EXTRACTSCAN": "28932", "SCANS": "28932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400000000-8d96beb764696571a566"}, "peaks": [[59.0131, 211.0], [59.013401, 322.0], [59.013599, 314.0], [59.013802, 199.0], [71.012901, 282.0], [71.013199, 607.0], [71.013496, 958.0], [71.013702, 999.0], [71.014, 660.0], [71.014297, 330.0], [72.008499, 182.0], [72.008797, 282.0], [72.009003, 278.0], [72.0093, 178.0], [72.992599, 121.0], [72.992897, 171.0], [72.993202, 147.0], [85.029198, 159.0], [85.029602, 185.0], [85.029999, 131.0], [89.023499, 167.0], [89.023903, 349.0], [89.0243, 544.0], [89.024696, 549.0], [89.025002, 356.0], [89.025398, 174.0], [93.034103, 120.0], [93.0345, 156.0], [93.034897, 121.0], [101.023804, 210.0], [101.0243, 297.0], [101.024803, 257.0], [101.025299, 155.0], [113.024498, 139.0], [119.049103, 174.0], [119.049698, 293.0], [119.050301, 358.0], [119.050903, 264.0], [119.051498, 148.0], [131.035294, 125.0], [149.045105, 130.0], [149.046005, 136.0], [163.039795, 157.0], [163.040802, 144.0], [180.064301, 208.0], [180.065399, 384.0], [180.066605, 543.0], [180.067703, 469.0], [180.068802, 286.0], [180.070007, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 352.1881 Da; putative annotation: N/A; putative formula: C19H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:11599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350472", "EXTRACTSCAN": "28933", "SCANS": "28933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lz1-5901000000-9ba58c8889737236dfc4"}, "peaks": [[59.013199, 520.0], [62.773201, 102.0], [66.4105, 107.0], [71.013298, 435.0], [73.029198, 154.0], [76.138603, 123.0], [80.447403, 145.0], [89.0242, 999.0], [96.394699, 130.0], [101.024399, 559.0], [110.401001, 109.0], [112.985802, 605.0], [113.024399, 244.0], [114.652397, 121.0], [131.035004, 586.0], [139.027206, 121.0], [149.045502, 755.0], [149.050797, 109.0], [150.440002, 114.0], [151.575302, 115.0], [154.740799, 132.0], [161.045898, 132.0], [173.039093, 133.0], [176.750305, 117.0], [190.928497, 157.0], [191.056198, 373.0], [207.971497, 130.0], [327.218109, 214.0], [339.653595, 130.0], [341.169891, 128.0], [349.200195, 128.0], [354.267487, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 417.3084 Da; putative annotation: N/A; putative formula: C26H45NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:3046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350473", "EXTRACTSCAN": "28934", "SCANS": "28934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9400000000-8357cb477039d83d18db"}, "peaks": [[56.5126, 57.0], [57.547798, 70.0], [59.012501, 786.0], [61.739799, 55.0], [64.7295, 51.0], [65.735298, 53.0], [65.849899, 51.0], [71.012398, 550.0], [72.991699, 126.0], [73.027901, 119.0], [75.184998, 52.0], [75.466499, 52.0], [83.012398, 174.0], [85.027901, 291.0], [87.007401, 97.0], [89.022903, 499.0], [91.7976, 99.0], [95.188904, 60.0], [101.016899, 94.0], [101.023102, 999.0], [106.171799, 55.0], [113.023102, 246.0], [119.033501, 224.0], [121.689796, 59.0], [121.764702, 73.0], [243.2258, 71.0], [331.807312, 59.0], [434.308197, 105.0], [505.567505, 98.0], [549.000488, 67.0], [587.234314, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 184.1101 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350474", "EXTRACTSCAN": "28935", "SCANS": "28935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9401000000-394f3140e318bd68da96"}, "peaks": [[57.033699, 320.0], [59.012699, 662.0], [64.479103, 89.0], [67.017998, 85.0], [67.491096, 95.0], [68.452797, 103.0], [71.012802, 211.0], [72.991997, 209.0], [73.028397, 440.0], [75.007896, 254.0], [80.963699, 122.0], [83.0495, 145.0], [85.028397, 231.0], [87.007698, 999.0], [87.044098, 163.0], [89.023102, 199.0], [97.028503, 179.0], [97.064697, 264.0], [97.161697, 97.0], [99.044502, 236.0], [101.023399, 157.0], [103.002502, 115.0], [111.044296, 151.0], [113.023102, 120.0], [113.059998, 174.0], [125.060097, 145.0], [127.039597, 195.0], [129.054794, 176.0], [141.054504, 107.0], [143.071106, 156.0], [145.049896, 106.0], [157.048294, 110.0], [159.065399, 102.0], [160.841599, 233.0], [162.838303, 93.0], [197.080994, 151.0], [201.112396, 100.0], [203.158707, 96.0], [211.818604, 108.0], [224.641495, 111.0], [224.663605, 130.0], [303.143402, 118.0], [361.100586, 124.0], [361.146515, 460.0], [361.190887, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose; LC-tDDA; CE40 (delta mass: 150.0682 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_74RM_BESC-866-Clat-RM_3_Rg80to1200-CE205060-root-S1_Run1004:scan:1457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350475", "EXTRACTSCAN": "28936", "SCANS": "28936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0970100000-13cf9fe4e3e5b8b91a20"}, "peaks": [[71.013802, 37.0], [73.029503, 11.0], [83.013802, 16.0], [85.029503, 14.0], [89.024399, 48.0], [101.024498, 43.0], [113.024498, 35.0], [119.035202, 11.0], [121.029503, 567.0], [121.037102, 14.0], [135.045197, 23.0], [143.035202, 12.0], [151.040207, 17.0], [159.029602, 11.0], [159.045197, 13.0], [161.024506, 136.0], [161.045502, 67.0], [173.495407, 15.0], [173.504303, 22.0], [176.047897, 124.0], [179.035004, 205.0], [179.056, 41.0], [191.071396, 62.0], [194.058502, 372.0], [202.078796, 261.0], [202.095795, 68.0], [202.100601, 35.0], [202.106796, 13.0], [202.113403, 11.0], [209.082001, 999.0], [209.092896, 15.0], [209.099899, 14.0], [283.155914, 10.0], [323.098389, 109.0], [329.139709, 17.0], [445.135406, 116.0], [445.171814, 118.0], [491.176605, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 341.123 Da; putative annotation: N/A; putative formula: C17H20N5O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350476", "EXTRACTSCAN": "28937", "SCANS": "28937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-1902110000-02ed6839a9233e17bf8f"}, "peaks": [[51.992199, 93.0], [52.877899, 97.0], [62.600899, 100.0], [64.482101, 130.0], [70.886803, 122.0], [101.024597, 368.0], [105.019096, 293.0], [119.304298, 130.0], [141.314102, 126.0], [143.035004, 169.0], [153.612503, 117.0], [161.045502, 999.0], [177.041, 271.0], [179.056702, 223.0], [190.375397, 121.0], [263.076691, 174.0], [341.108704, 126.0], [359.330414, 127.0], [383.119385, 440.0], [409.799988, 126.0], [425.131805, 283.0], [452.602814, 145.0], [539.136719, 611.0], [647.565918, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 717.5401 Da; putative annotation: N/A; putative formula: C40H71N5O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "878.586000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:2515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350477", "EXTRACTSCAN": "28938", "SCANS": "28938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-9500000050-b37b4c71f774c5cf3989"}, "peaks": [[61.986801, 338.0], [71.012299, 822.0], [72.697899, 46.0], [73.028, 77.0], [85.027802, 84.0], [87.007004, 75.0], [89.023003, 686.0], [91.922897, 79.0], [91.928001, 121.0], [97.027901, 68.0], [101.022903, 559.0], [104.0187, 45.0], [105.0709, 45.0], [112.983902, 86.0], [113.023003, 356.0], [119.0336, 90.0], [119.945999, 47.0], [143.034103, 65.0], [154.099396, 54.0], [161.044006, 62.0], [434.568207, 60.0], [508.475006, 97.0], [832.577515, 999.0], [833.587524, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 318.0958 Da; putative annotation: N/A; putative formula: C14H22O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350478", "EXTRACTSCAN": "28939", "SCANS": "28939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9300100000-23e9ec684db6a794123f"}, "peaks": [[59.012901, 842.0], [71.013, 665.0], [72.992203, 345.0], [73.028603, 378.0], [75.007797, 550.0], [81.033699, 154.0], [83.013, 204.0], [85.028503, 697.0], [87.007797, 427.0], [89.023598, 266.0], [95.0131, 176.0], [96.959297, 999.0], [98.983803, 127.0], [99.007698, 259.0], [99.044296, 275.0], [100.670097, 118.0], [101.023598, 521.0], [103.002602, 152.0], [104.857697, 118.0], [109.028099, 182.0], [109.388802, 126.0], [113.023499, 544.0], [115.039101, 122.0], [127.039497, 389.0], [129.0186, 215.0], [160.236694, 146.0], [163.060593, 182.0], [220.4814, 450.0], [247.158905, 121.0], [381.138885, 179.0], [444.927307, 131.0], [499.167511, 675.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 278.1384 Da; putative annotation: N/A; putative formula: C13H18N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D010d-14:scan:173", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350479", "EXTRACTSCAN": "28940", "SCANS": "28940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9800000000-fee678382a9b063fd9df"}, "peaks": [[52.3974, 28.0], [55.017601, 316.0], [56.381599, 32.0], [59.012402, 109.0], [71.012497, 352.0], [71.018898, 30.0], [72.991898, 43.0], [73.028099, 175.0], [75.007599, 89.0], [83.012497, 999.0], [84.763397, 31.0], [85.028099, 84.0], [87.043999, 80.0], [89.023201, 71.0], [95.012398, 48.0], [97.027702, 31.0], [99.007698, 44.0], [101.023201, 262.0], [110.000099, 38.0], [113.023399, 211.0], [117.054497, 489.0], [125.023499, 72.0], [128.0345, 53.0], [151.025406, 79.0], [157.050095, 87.0], [159.065399, 874.0], [163.060104, 83.0], [181.071198, 145.0], [284.977692, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 108.0059 Da; putative annotation: N/A; putative formula: C2H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089739:POOL-_1:scan:7269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350480", "EXTRACTSCAN": "28941", "SCANS": "28941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2790000000-9b7c106c11976e7c7f0e"}, "peaks": [[57.698399, 16.0], [59.013699, 81.0], [63.207199, 14.0], [65.874397, 16.0], [71.013901, 19.0], [72.992699, 21.0], [78.959396, 24.0], [79.956802, 16.0], [80.8666, 20.0], [84.022102, 49.0], [87.045403, 17.0], [95.050003, 34.0], [97.066299, 49.0], [99.045502, 15.0], [107.050301, 47.0], [109.0662, 209.0], [120.492798, 19.0], [125.024696, 23.0], [125.061203, 81.0], [127.076897, 185.0], [135.044998, 27.0], [153.057205, 84.0], [169.0504, 55.0], [171.068497, 37.0], [197.047394, 254.0], [215.0578, 85.0], [241.036102, 75.0], [259.048492, 999.0], [259.083893, 22.0], [277.054901, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 736.3714 Da; putative annotation: N/A; putative formula: C38H53N6O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "915.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350481", "EXTRACTSCAN": "28942", "SCANS": "28942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9202000000-2795790205c937c9bb9b"}, "peaks": [[58.858601, 22.0], [59.014198, 999.0], [61.584999, 22.0], [71.014397, 92.0], [73.0299, 56.0], [83.014603, 26.0], [85.030602, 26.0], [89.024696, 46.0], [101.025299, 129.0], [113.025497, 68.0], [148.119904, 23.0], [161.045502, 112.0], [209.1548, 46.0], [273.001892, 24.0], [353.195496, 78.0], [371.209503, 300.0], [413.217499, 100.0], [416.248413, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 82.0781 Da; putative annotation: N/A; putative formula: C6H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_16b_NEG:scan:1561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350482", "EXTRACTSCAN": "28943", "SCANS": "28943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9840000000-e4eaad29fb1e21a61e61"}, "peaks": [[57.033501, 34.0], [59.012798, 999.0], [69.033501, 42.0], [71.012604, 32.0], [71.049103, 142.0], [73.028397, 99.0], [78.958, 32.0], [79.956299, 115.0], [80.964104, 108.0], [83.049103, 129.0], [87.026398, 26.0], [92.973801, 138.0], [96.9589, 64.0], [97.028397, 144.0], [99.080597, 52.0], [101.059799, 37.0], [111.080597, 27.0], [112.936302, 47.0], [115.038902, 122.0], [123.080498, 46.0], [125.0961, 222.0], [127.0755, 30.0], [127.1119, 55.0], [129.091095, 320.0], [137.096298, 28.0], [139.112106, 89.0], [141.090897, 57.0], [145.049698, 31.0], [151.075302, 25.0], [157.063995, 54.0], [157.123596, 26.0], [159.044098, 26.0], [165.0914, 240.0], [165.127396, 124.0], [167.106995, 167.0], [169.085999, 98.0], [173.060303, 73.0], [183.101807, 109.0], [183.138199, 82.0], [201.053802, 68.0], [201.091705, 64.0], [201.112701, 74.0], [201.129395, 28.0], [209.081207, 160.0], [213.075394, 37.0], [227.091599, 29.0], [245.010605, 67.0], [245.047607, 104.0], [245.100296, 63.0], [245.139404, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 28.0144 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098390_n:scan:3639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350483", "EXTRACTSCAN": "28944", "SCANS": "28944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-1960000000-9b95e1a2ef94002a07c1"}, "peaks": [[65.012901, 155.0], [66.008202, 256.0], [82.039703, 97.0], [95.003502, 63.0], [105.044601, 58.0], [106.039703, 999.0], [107.035301, 267.0], [107.043198, 276.0], [108.989304, 124.0], [116.9944, 158.0], [118.039398, 65.0], [120.054901, 61.0], [121.050598, 150.0], [130.039703, 62.0], [131.035202, 145.0], [133.050903, 76.0], [142.039398, 63.0], [143.044006, 57.0], [144.055496, 79.0], [145.050201, 103.0], [154.835403, 57.0], [157.050201, 70.0], [159.066299, 65.0], [160.061401, 73.0], [166.992203, 126.0], [169.049698, 65.0], [171.066696, 145.0], [172.062302, 70.0], [183.067902, 59.0], [184.061798, 81.0], [184.087494, 79.0], [187.073395, 185.0], [188.076294, 182.0], [198.078995, 74.0], [204.9879, 89.0], [210.077301, 64.0], [211.0793, 185.0], [211.100204, 70.0], [212.094299, 141.0], [212.997101, 115.0], [225.090897, 69.0], [226.088806, 237.0], [226.110901, 160.0], [232.984406, 376.0], [233.004196, 95.0], [233.023804, 62.0], [252.973801, 101.0], [253.005005, 468.0], [253.100494, 304.0], [253.121399, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 236.1803 Da; putative annotation: N/A; putative formula: C14H25N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.216000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_2_NEG_C18:scan:10454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350484", "EXTRACTSCAN": "28945", "SCANS": "28945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9620200000-feb701d8fef1c78268ed"}, "peaks": [[50.116901, 67.0], [55.291698, 74.0], [57.0345, 187.0], [59.013599, 756.0], [65.842102, 81.0], [71.013496, 542.0], [72.992897, 276.0], [73.029297, 91.0], [75.008598, 737.0], [80.711502, 69.0], [85.029198, 823.0], [87.008598, 298.0], [87.045097, 95.0], [89.024101, 161.0], [91.733597, 75.0], [99.008797, 133.0], [99.925201, 79.0], [100.933403, 270.0], [103.003304, 154.0], [105.851799, 81.0], [113.016602, 83.0], [113.0242, 999.0], [115.0037, 103.0], [116.9282, 297.0], [118.944099, 90.0], [131.034698, 169.0], [149.336502, 147.0], [157.014008, 147.0], [175.024902, 179.0], [177.834106, 74.0], [191.144699, 94.0], [193.036407, 186.0], [193.484695, 75.0], [253.145004, 629.0], [253.180695, 274.0], [292.628387, 92.0], [299.141296, 90.0], [367.208099, 100.0], [429.177887, 908.0], [429.230896, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucosamine 1-phosphate (delta mass: 331.1997 Da; putative annotation: N/A; putative formula: C16H29NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_MINUS_NEG:scan:2531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350485", "EXTRACTSCAN": "28946", "SCANS": "28946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4010190000-28f94d3ef610ca1171e0"}, "peaks": [[65.4711, 52.0], [78.959, 418.0], [96.969498, 35.0], [130.087601, 16.0], [240.028, 26.0], [258.038513, 163.0], [282.037903, 33.0], [410.157501, 94.0], [419.107513, 70.0], [428.163696, 19.0], [461.118195, 30.0], [589.114929, 18.0], [589.237915, 999.0], [589.348206, 33.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,6-DIMETHOXYBENZOIC ACID\"\" (delta mass: 42.0098 Da; putative annotation: N/A; putative formula: C2H2O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:1901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350486", "EXTRACTSCAN": "28947", "SCANS": "28947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tr-4920000000-bb89a4a545ffc04194f5"}, "peaks": [[55.917198, 53.0], [59.012501, 165.0], [63.790001, 56.0], [63.964401, 60.0], [65.001701, 72.0], [67.017403, 105.0], [68.996803, 642.0], [69.029701, 77.0], [69.033203, 815.0], [70.321404, 148.0], [70.324997, 139.0], [80.963799, 62.0], [81.032997, 81.0], [93.033096, 169.0], [101.023102, 490.0], [107.048599, 253.0], [119.0485, 227.0], [121.027702, 297.0], [122.035797, 164.0], [123.043602, 114.0], [127.038696, 102.0], [134.036194, 76.0], [135.043594, 651.0], [137.023102, 117.0], [137.059402, 999.0], [147.043701, 235.0], [149.022903, 190.0], [151.0383, 114.0], [163.039001, 150.0], [164.046707, 75.0], [165.017807, 68.0], [179.033798, 826.0], [179.070007, 319.0], [181.048798, 71.0], [191.033096, 77.0], [193.013596, 118.0], [195.064896, 120.0], [204.213501, 58.0], [208.036606, 87.0], [223.024902, 380.0], [223.060104, 823.0], [223.096207, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 89.1529 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_F4:scan:1458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350487", "EXTRACTSCAN": "28948", "SCANS": "28948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uel-8923000000-717b27ce1bee64ce7fae"}, "peaks": [[53.782398, 33.0], [61.139, 32.0], [62.917099, 32.0], [65.556198, 31.0], [71.5672, 30.0], [72.278503, 38.0], [77.147102, 32.0], [80.084198, 30.0], [82.442497, 33.0], [83.049896, 766.0], [83.593002, 28.0], [90.494301, 31.0], [92.194702, 33.0], [93.034401, 386.0], [95.0504, 36.0], [100.2491, 38.0], [102.056, 999.0], [117.178101, 34.0], [126.967003, 34.0], [185.401001, 35.0], [189.092407, 444.0], [201.092697, 43.0], [235.134598, 338.0], [295.134888, 67.0], [341.1763, 539.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 271.1533 Da; putative annotation: N/A; putative formula: C12H21N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_El2243_12:scan:4260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350488", "EXTRACTSCAN": "28949", "SCANS": "28949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-4619000000-19388fe9bbc7ff0a93a7"}, "peaks": [[68.994698, 17.0], [71.024002, 186.0], [74.023598, 385.0], [85.039597, 15.0], [88.039299, 10.0], [111.018898, 32.0], [112.026604, 16.0], [112.984497, 66.0], [130.086304, 24.0], [143.117798, 59.0], [146.059998, 52.0], [152.070496, 26.0], [153.102295, 20.0], [160.075104, 10.0], [163.086594, 406.0], [164.071304, 16.0], [164.089493, 13.0], [169.097198, 73.0], [183.113098, 10.0], [186.123901, 36.0], [187.107803, 92.0], [200.139603, 112.0], [203.081497, 29.0], [209.0923, 19.0], [220.1082, 19.0], [221.092102, 20.0], [234.1241, 20.0], [255.146103, 23.0], [271.167511, 10.0], [272.176392, 29.0], [316.16571, 23.0], [329.197693, 20.0], [330.180511, 15.0], [347.208191, 91.0], [391.150604, 14.0], [391.197815, 999.0], [392.201111, 105.0], [435.22641, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-HYDROXYPHENYLACETATE (delta mass: 76.0306 Da; putative annotation: N/A; putative formula: H5N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:Wash_post_sample48_Neg:scan:2988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350489", "EXTRACTSCAN": "28950", "SCANS": "28950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-1910000000-c12c5b6c3289d6d6897b"}, "peaks": [[75.088097, 24.0], [76.777397, 29.0], [80.239601, 28.0], [88.477898, 26.0], [92.561302, 32.0], [92.994598, 125.0], [93.032898, 156.0], [95.049004, 59.0], [108.020798, 30.0], [111.0261, 29.0], [119.048798, 157.0], [139.039398, 89.0], [142.991394, 292.0], [146.060394, 65.0], [151.315903, 29.0], [155.060898, 40.0], [156.044693, 123.0], [156.056793, 46.0], [157.065201, 39.0], [162.997696, 178.0], [169.065796, 54.0], [171.080795, 80.0], [182.0728, 99.0], [183.030594, 45.0], [183.055496, 999.0], [183.079605, 250.0], [184.052094, 43.0], [197.059799, 52.0], [198.067505, 160.0], [199.075699, 875.0], [199.092697, 60.0], [227.071396, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 498.2257 Da; putative annotation: N/A; putative formula: C23H31N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350490", "EXTRACTSCAN": "28951", "SCANS": "28951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9840021000-8a5ae1875f5baa8ea74b"}, "peaks": [[59.012798, 423.0], [61.987301, 72.0], [68.5905, 75.0], [71.012802, 752.0], [72.016296, 70.0], [72.992104, 401.0], [73.028397, 103.0], [75.007698, 243.0], [80.964104, 272.0], [85.028503, 549.0], [87.007698, 202.0], [89.023399, 197.0], [91.943901, 69.0], [94.979698, 80.0], [99.007698, 112.0], [101.023399, 92.0], [103.0784, 83.0], [105.018402, 64.0], [111.080399, 64.0], [113.023499, 999.0], [114.026802, 97.0], [114.932999, 70.0], [116.927597, 114.0], [125.096397, 94.0], [139.0755, 166.0], [141.091507, 114.0], [147.029205, 278.0], [152.985504, 81.0], [155.106995, 129.0], [157.086395, 225.0], [164.985794, 135.0], [171.102203, 400.0], [175.024399, 92.0], [186.113098, 60.0], [201.112595, 165.0], [215.128296, 96.0], [217.107895, 101.0], [225.007004, 308.0], [253.092697, 125.0], [255.218796, 68.0], [255.2332, 754.0], [256.236298, 175.0], [299.044312, 216.0], [303.507904, 87.0], [555.285522, 872.0], [556.289978, 272.0], [616.875671, 63.0], [689.469604, 138.0], [690.415527, 85.0], [690.47937, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 327.1228 Da; putative annotation: N/A; putative formula: C18H21N3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_H1:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350491", "EXTRACTSCAN": "28952", "SCANS": "28952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9718820000-792c9e64accf66428f1a"}, "peaks": [[57.180199, 49.0], [57.2355, 45.0], [59.013, 370.0], [60.9062, 54.0], [64.138199, 57.0], [68.163803, 58.0], [71.013496, 196.0], [73.028702, 94.0], [81.794601, 54.0], [85.029198, 128.0], [89.024399, 210.0], [92.919098, 56.0], [101.024498, 177.0], [111.684402, 51.0], [117.330803, 66.0], [131.141098, 61.0], [151.052902, 62.0], [152.011307, 60.0], [167.035797, 179.0], [176.012299, 78.0], [177.019302, 131.0], [191.0354, 129.0], [192.040405, 86.0], [193.051407, 121.0], [206.383698, 65.0], [207.066605, 66.0], [286.628387, 73.0], [344.128387, 86.0], [345.134491, 90.0], [359.149902, 444.0], [387.108185, 645.0], [402.132294, 999.0], [408.74881, 83.0], [469.28479, 73.0], [495.892487, 77.0], [521.204773, 351.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 79.9547 Da; putative annotation: N/A; putative formula: O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:4560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350492", "EXTRACTSCAN": "28953", "SCANS": "28953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ej-2940000000-58bdfe66c37237ab3fe3"}, "peaks": [[52.765301, 12.0], [59.012402, 92.0], [72.991402, 18.0], [73.027397, 13.0], [73.9813, 18.0], [74.022903, 17.0], [78.957298, 24.0], [79.955399, 30.0], [80.963203, 41.0], [87.043297, 13.0], [89.022797, 602.0], [96.958504, 22.0], [96.9673, 25.0], [103.918098, 15.0], [117.036301, 15.0], [121.027603, 15.0], [123.043297, 999.0], [124.046303, 37.0], [125.069901, 14.0], [128.0159, 13.0], [128.946701, 30.0], [134.045395, 890.0], [135.029205, 16.0], [135.043396, 21.0], [143.969101, 17.0], [145.9487, 14.0], [148.060699, 13.0], [163.959702, 32.0], [164.954697, 21.0], [165.015305, 34.0], [165.072296, 35.0], [165.955093, 25.0], [167.033493, 94.0], [167.069, 74.0], [174.990204, 48.0], [184.974899, 103.0], [186.870804, 27.0], [186.990601, 311.0], [187.959595, 31.0], [203.000702, 145.0], [204.882706, 14.0], [205.001099, 230.0], [205.970093, 75.0], [214.999603, 29.0], [220.077499, 48.0], [246.941696, 23.0], [246.988403, 541.0], [247.013504, 176.0], [247.072693, 21.0], [247.169098, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to Isoquercitin from NIST14 (delta mass: 135.9747 Da; putative annotation: N/A; putative formula: C3H5O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:8733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350493", "EXTRACTSCAN": "28954", "SCANS": "28954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4449310000-b796015aaf358ae1b4e9"}, "peaks": [[50.737099, 98.0], [57.117599, 99.0], [59.630402, 107.0], [62.487999, 116.0], [63.1819, 94.0], [65.881302, 106.0], [66.989601, 104.0], [74.007301, 108.0], [81.933197, 105.0], [97.0186, 108.0], [113.122002, 149.0], [134.451797, 107.0], [136.0923, 113.0], [136.378799, 102.0], [151.003601, 293.0], [176.077606, 118.0], [178.998703, 143.0], [204.807693, 132.0], [211.720398, 124.0], [218.377304, 130.0], [228.067596, 112.0], [251.268005, 138.0], [255.029907, 150.0], [273.707397, 135.0], [285.04361, 135.0], [300.027588, 999.0], [301.033691, 657.0], [310.908905, 136.0], [360.549896, 123.0], [417.199402, 118.0], [417.22699, 122.0], [437.62619, 112.0], [459.083313, 123.0], [463.089508, 178.0], [543.664185, 122.0], [548.046204, 152.0], [562.856384, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 563.3436 Da; putative annotation: N/A; putative formula: C35H49NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.415000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_2c:scan:6324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350494", "EXTRACTSCAN": "28955", "SCANS": "28955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-7924000000-8c7e1959263253f69dac"}, "peaks": [[59.0126, 463.0], [71.012497, 194.0], [73.028099, 165.0], [78.957703, 128.0], [79.9561, 142.0], [80.963799, 467.0], [83.012604, 100.0], [85.028198, 151.0], [89.023003, 233.0], [96.968399, 60.0], [97.028198, 105.0], [99.9245, 79.0], [100.932297, 114.0], [101.023102, 344.0], [112.039001, 76.0], [113.023003, 265.0], [115.919403, 142.0], [116.9272, 999.0], [117.927299, 94.0], [119.033699, 92.0], [125.927597, 62.0], [141.958893, 92.0], [142.049896, 105.0], [154.049698, 124.0], [161.044098, 198.0], [163.059998, 79.0], [164.893799, 66.0], [179.054703, 70.0], [205.070404, 459.0], [205.9207, 91.0], [255.231903, 88.0], [281.247101, 65.0], [284.596985, 76.0], [302.650604, 189.0], [309.315613, 124.0], [350.235413, 214.0], [351.23819, 123.0], [352.230011, 74.0], [360.255188, 84.0], [364.251312, 132.0], [376.250885, 100.0], [378.265411, 202.0], [379.269592, 85.0], [390.171814, 81.0], [410.361694, 229.0], [510.180511, 133.0], [626.420471, 73.0], [642.475525, 90.0], [644.433289, 93.0], [744.415283, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ergothioneine (delta mass: 428.3297 Da; putative annotation: N/A; putative formula: C28H44O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.411000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P5_NEG:scan:6298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350495", "EXTRACTSCAN": "28956", "SCANS": "28956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ot-7900000000-ac8d801ce445f7d1eb60"}, "peaks": [[57.9744, 724.0], [64.017799, 24.0], [65.408302, 14.0], [71.9897, 20.0], [72.664902, 15.0], [79.490501, 14.0], [89.1651, 17.0], [91.029198, 15.0], [93.044601, 21.0], [98.005699, 999.0], [98.612999, 14.0], [99.906197, 14.0], [108.690903, 18.0], [111.000702, 65.0], [113.016296, 41.0], [124.008598, 181.0], [125.016403, 739.0], [137.034195, 28.0], [140.003494, 42.0], [141.011505, 177.0], [159.475601, 16.0], [168.991501, 30.0], [169.0065, 830.0], [177.003799, 14.0], [228.080994, 72.0], [267.653992, 16.0], [483.722412, 20.0], [494.93219, 19.0], [517.322571, 19.0], [533.319885, 49.0], [535.336304, 29.0], [551.331177, 43.0], [579.32489, 59.0], [603.691528, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxybenzoic acid (delta mass: 42.0102 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN02_NEGATIVE:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350496", "EXTRACTSCAN": "28957", "SCANS": "28957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr6-4900000000-97ad60a7e5d41ba7cf10"}, "peaks": [[59.012402, 71.0], [61.827599, 20.0], [62.6134, 15.0], [66.033401, 43.0], [73.256203, 16.0], [93.028198, 16.0], [93.032997, 536.0], [94.0364, 807.0], [94.979202, 195.0], [95.060204, 33.0], [96.113197, 18.0], [100.932098, 337.0], [107.500198, 19.0], [114.947701, 104.0], [115.912697, 20.0], [115.919197, 867.0], [116.927002, 246.0], [121.028297, 20.0], [123.044197, 35.0], [134.036102, 83.0], [135.043701, 27.0], [136.041306, 120.0], [136.051407, 47.0], [137.0224, 26.0], [149.042007, 21.0], [149.060196, 36.0], [150.018204, 20.0], [150.054901, 136.0], [151.040298, 31.0], [151.058197, 999.0], [160.507095, 18.0], [164.894394, 228.0], [176.893997, 167.0], [180.028595, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 149.9989 Da; putative annotation: N/A; putative formula: C4H6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_58:scan:1351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350497", "EXTRACTSCAN": "28958", "SCANS": "28958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9320000000-544414dd378ed00fac5e"}, "peaks": [[55.0187, 66.0], [57.034302, 75.0], [59.013401, 85.0], [67.644501, 24.0], [69.034302, 75.0], [71.014, 51.0], [72.992798, 73.0], [72.997101, 24.0], [73.029404, 61.0], [75.008499, 999.0], [75.013702, 32.0], [79.957603, 48.0], [80.965103, 60.0], [83.013603, 74.0], [83.050003, 35.0], [85.029701, 61.0], [87.008698, 56.0], [95.050003, 33.0], [96.959801, 964.0], [97.029297, 107.0], [97.065903, 34.0], [99.008904, 43.0], [100.016403, 53.0], [109.065804, 38.0], [111.045097, 46.0], [113.024498, 65.0], [115.039497, 106.0], [116.145302, 26.0], [121.066002, 44.0], [123.0811, 56.0], [125.060097, 34.0], [127.040001, 40.0], [135.080597, 44.0], [137.061005, 51.0], [139.076599, 46.0], [141.019196, 43.0], [147.080994, 53.0], [153.055496, 29.0], [165.091797, 90.0], [167.001907, 105.0], [173.045197, 30.0], [189.554993, 28.0], [191.071396, 47.0], [191.108093, 33.0], [211.0289, 50.0], [225.007599, 69.0], [235.082504, 401.0], [239.026199, 31.0], [257.03421, 387.0], [289.017212, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 314.1729 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:1818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350498", "EXTRACTSCAN": "28959", "SCANS": "28959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5520900000-571c3084643c50869528"}, "peaks": [[59.013199, 104.0], [71.013397, 135.0], [73.029099, 27.0], [85.029297, 33.0], [87.008598, 13.0], [89.0242, 258.0], [99.008698, 66.0], [101.024399, 157.0], [113.024597, 44.0], [119.035103, 41.0], [123.045303, 32.0], [125.024399, 24.0], [131.034897, 44.0], [143.034698, 12.0], [149.045502, 184.0], [161.045807, 44.0], [191.056305, 47.0], [221.066406, 15.0], [241.072006, 170.0], [251.077698, 28.0], [293.087891, 16.0], [331.176697, 72.0], [403.124908, 17.0], [463.218811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 296.0911 Da; putative annotation: (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid; putative formula: C14H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_71RZM_BESC-847-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run643:scan:1704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350499", "EXTRACTSCAN": "28960", "SCANS": "28960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9320400000-ed546676e202b52727ec"}, "peaks": [[55.018101, 26.0], [57.033798, 25.0], [58.005199, 26.0], [59.013199, 520.0], [69.034103, 15.0], [71.013397, 472.0], [72.992599, 36.0], [73.028999, 160.0], [83.013603, 134.0], [85.024002, 16.0], [85.029198, 267.0], [86.000702, 12.0], [87.008499, 14.0], [89.024002, 34.0], [91.018898, 36.0], [95.013702, 31.0], [97.029503, 17.0], [99.008797, 65.0], [101.024399, 361.0], [103.039902, 21.0], [113.024498, 138.0], [125.024597, 25.0], [135.009399, 42.0], [143.034607, 12.0], [159.029694, 21.0], [161.045593, 95.0], [163.061707, 23.0], [167.035004, 90.0], [269.103088, 522.0], [415.161011, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Amino-3-fluorobenzoic acid (delta mass: 89.0501 Da; putative annotation: N/A; putative formula: C2H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_I48:scan:1031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350500", "EXTRACTSCAN": "28961", "SCANS": "28961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v00-1900000000-cf809e0d72faa5418319"}, "peaks": [[59.014301, 217.0], [71.0158, 17.0], [79.957802, 95.0], [82.029099, 37.0], [84.009399, 162.0], [88.040901, 76.0], [97.040001, 80.0], [124.039597, 208.0], [125.0354, 920.0], [137.0354, 95.0], [139.025101, 42.0], [151.052094, 136.0], [152.059204, 492.0], [153.065903, 999.0], [153.078201, 69.0], [165.065796, 759.0], [178.074203, 162.0], [179.082306, 419.0], [182.084, 238.0], [199.067795, 114.0], [242.997101, 31.0], [243.082703, 323.0], [243.171097, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gingerglycolipid B (delta mass: 678.3756 Da; putative annotation: N/A; putative formula: C44H56O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1355.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_CSHneg_Sa_13:scan:704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350501", "EXTRACTSCAN": "28962", "SCANS": "28962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-3489200000-f5e38852fe68fd1191cb"}, "peaks": [[71.012299, 154.0], [73.027496, 17.0], [76.013298, 15.0], [85.027901, 25.0], [87.007301, 23.0], [89.0177, 17.0], [89.022697, 147.0], [101.022697, 188.0], [113.022797, 98.0], [119.0336, 33.0], [125.022697, 39.0], [132.025696, 15.0], [143.0336, 29.0], [179.053894, 36.0], [235.081406, 123.0], [267.879608, 21.0], [279.231415, 840.0], [305.088196, 17.0], [397.132996, 999.0], [415.142914, 306.0], [513.229919, 21.0], [677.37323, 85.0], [856.189026, 19.0], [1130.870239, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 178.0491 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096976_n:scan:135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350502", "EXTRACTSCAN": "28963", "SCANS": "28963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9500010000-169f4d390ca92801e0d7"}, "peaks": [[59.012299, 113.0], [66.681, 107.0], [71.012398, 137.0], [73.027802, 101.0], [75.007301, 296.0], [89.022903, 202.0], [96.958801, 999.0], [101.023102, 208.0], [103.321297, 92.0], [113.023499, 185.0], [129.018097, 122.0], [132.765793, 83.0], [161.044601, 90.0], [161.521103, 86.0], [163.437607, 96.0], [176.899002, 106.0], [177.039505, 95.0], [221.066895, 114.0], [294.49469, 94.0], [313.898499, 112.0], [336.829102, 93.0], [462.308289, 99.0], [519.15741, 375.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 43.9902 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:8_CMA2:scan:2227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350503", "EXTRACTSCAN": "28964", "SCANS": "28964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0911000000-16af31f182a64e6e9901"}, "peaks": [[51.992001, 27.0], [57.1712, 28.0], [59.837101, 30.0], [62.125198, 29.0], [78.610397, 27.0], [88.597702, 27.0], [101.038696, 310.0], [117.033501, 52.0], [119.049202, 999.0], [119.058998, 54.0], [128.880295, 46.0], [189.019196, 433.0], [189.038101, 25.0], [204.9897, 67.0], [221.095901, 34.0], [224.954697, 71.0], [265.086212, 68.0], [309.075287, 174.0], [309.172302, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 192.0423 Da; putative annotation: N/A; putative formula: C10H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:7927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350504", "EXTRACTSCAN": "28965", "SCANS": "28965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-6895000000-cf64794f06e2fb284c30"}, "peaks": [[56.572201, 61.0], [57.033901, 77.0], [58.432301, 57.0], [58.655602, 57.0], [59.995499, 70.0], [66.333298, 57.0], [77.815697, 56.0], [83.013496, 88.0], [85.029099, 999.0], [90.947403, 63.0], [100.327202, 69.0], [101.0243, 82.0], [101.837303, 62.0], [111.008797, 104.0], [119.050201, 411.0], [120.680397, 72.0], [124.313499, 58.0], [125.024597, 102.0], [127.357903, 68.0], [128.002808, 74.0], [132.315399, 75.0], [141.747101, 63.0], [144.2771, 64.0], [158.524796, 67.0], [163.040497, 111.0], [169.014297, 198.0], [175.039795, 136.0], [176.047699, 70.0], [177.0186, 74.0], [191.034805, 90.0], [198.792801, 60.0], [205.014297, 647.0], [205.0354, 300.0], [206.021805, 113.0], [207.029694, 136.0], [233.009506, 69.0], [237.061707, 134.0], [238.012299, 145.0], [248.032501, 82.0], [268.608398, 62.0], [275.020599, 178.0], [279.051208, 80.0], [292.023407, 81.0], [295.081909, 206.0], [307.045685, 298.0], [311.502289, 65.0], [314.2341, 58.0], [339.072815, 486.0], [340.075287, 180.0], [383.062592, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 190.0842 Da; putative annotation: N/A; putative formula: C8H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350505", "EXTRACTSCAN": "28966", "SCANS": "28966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9301000000-d9b6b56ebbc57cbd6964"}, "peaks": [[56.809299, 83.0], [57.0336, 188.0], [59.012901, 488.0], [61.943501, 77.0], [69.0336, 161.0], [71.012901, 674.0], [72.991997, 201.0], [73.028397, 271.0], [74.480499, 77.0], [75.007698, 278.0], [83.012802, 200.0], [84.020599, 88.0], [85.028503, 999.0], [87.007698, 491.0], [87.043999, 139.0], [89.023399, 119.0], [95.012901, 159.0], [97.028397, 163.0], [99.0075, 303.0], [99.044098, 275.0], [101.0233, 338.0], [103.002602, 129.0], [109.028503, 205.0], [111.044296, 118.0], [112.015404, 124.0], [113.023201, 362.0], [115.038696, 109.0], [125.023804, 90.0], [125.872299, 112.0], [127.038696, 169.0], [133.129898, 96.0], [149.554703, 89.0], [159.064804, 83.0], [173.0448, 161.0], [191.090698, 225.0], [223.026596, 283.0], [305.365112, 86.0], [309.447693, 94.0], [345.165588, 136.0], [381.140411, 593.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 338.2974 Da; putative annotation: N/A; putative formula: C25H38)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.343000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:4208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350506", "EXTRACTSCAN": "28967", "SCANS": "28967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9331100000-aed8e248212216e1cf81"}, "peaks": [[57.034, 268.0], [58.005299, 112.0], [59.013199, 889.0], [61.987801, 61.0], [68.994904, 91.0], [71.013397, 821.0], [72.992699, 163.0], [73.028801, 66.0], [75.008598, 61.0], [78.958801, 108.0], [79.9571, 60.0], [85.029297, 547.0], [87.0448, 330.0], [88.040703, 61.0], [89.0242, 142.0], [92.042, 104.0], [92.995697, 74.0], [95.013901, 202.0], [97.065903, 91.0], [99.044998, 156.0], [99.926003, 77.0], [101.022102, 294.0], [102.053001, 113.0], [108.017097, 53.0], [108.449997, 53.0], [113.015701, 999.0], [116.916397, 73.0], [116.983498, 96.0], [126.927101, 51.0], [154.979599, 64.0], [180.979706, 62.0], [192.981598, 84.0], [202.247299, 65.0], [252.988007, 119.0], [264.987, 80.0], [266.985504, 106.0], [273.221802, 116.0], [279.232697, 907.0], [280.235687, 90.0], [290.986603, 85.0], [293.24939, 176.0], [299.238495, 158.0], [302.984985, 139.0], [321.242493, 258.0], [328.9823, 84.0], [340.983185, 65.0], [355.301605, 99.0], [426.983185, 86.0], [466.974701, 85.0], [487.344299, 434.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 221.0168 Da; putative annotation: N/A; putative formula: C6H7NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "562.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:6411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350507", "EXTRACTSCAN": "28968", "SCANS": "28968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4943140000-4f3904708b627ed8c802"}, "peaks": [[61.984501, 999.0], [71.012497, 54.0], [89.025703, 54.0], [97.024002, 54.0], [101.022202, 161.0], [115.034897, 54.0], [119.033401, 108.0], [141.0103, 54.0], [142.053604, 54.0], [143.026794, 161.0], [160.059799, 108.0], [161.037399, 822.0], [164.2798, 46.0], [177.041397, 54.0], [179.051697, 580.0], [179.972397, 46.0], [180.691498, 46.0], [185.051193, 46.0], [192.5746, 46.0], [202.073807, 46.0], [203.123993, 46.0], [204.0103, 46.0], [205.079697, 46.0], [214.037003, 46.0], [221.063904, 300.0], [222.070206, 46.0], [223.063995, 46.0], [224.053696, 46.0], [231.056, 46.0], [239.025696, 46.0], [240.069794, 46.0], [241.701401, 46.0], [252.048492, 46.0], [262.298309, 46.0], [263.088715, 215.0], [281.094299, 108.0], [322.103912, 54.0], [341.112091, 161.0], [383.122589, 669.0], [384.063904, 54.0], [425.1315, 315.0], [443.157288, 54.0], [499.166107, 54.0], [502.175598, 738.0], [503.492889, 46.0], [525.793518, 54.0], [526.15448, 46.0], [544.135986, 54.0], [562.079712, 54.0], [562.319702, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 56.9736 Da; putative annotation: N/A; putative formula: CNP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:3891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350508", "EXTRACTSCAN": "28969", "SCANS": "28969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-74f931ad75a95e0d7a41"}, "peaks": [[52.614601, 50.0], [56.140301, 50.0], [58.813301, 63.0], [61.9408, 58.0], [62.078499, 63.0], [62.7257, 60.0], [63.9212, 60.0], [64.344002, 51.0], [66.723503, 57.0], [70.453201, 60.0], [71.653999, 57.0], [73.986298, 61.0], [74.7761, 64.0], [76.334602, 58.0], [77.741501, 59.0], [77.787201, 57.0], [80.6007, 61.0], [82.330002, 61.0], [87.924797, 101.0], [92.211403, 61.0], [99.596901, 61.0], [100.389999, 58.0], [100.737099, 60.0], [102.635201, 63.0], [103.919998, 94.0], [105.893204, 65.0], [121.684898, 58.0], [133.315796, 61.0], [135.045105, 101.0], [144.592499, 69.0], [146.938599, 91.0], [147.594696, 60.0], [160.947098, 69.0], [163.039902, 999.0], [165.056, 99.0], [179.894897, 74.0], [191.035004, 284.0], [192.037796, 83.0], [208.268005, 69.0], [216.256607, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-pyrubate - 30.0 eV (delta mass: 44.0108 Da; putative annotation: N/A; putative formula: C2H4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:5693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350509", "EXTRACTSCAN": "28970", "SCANS": "28970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4910000000-ee3c23d91becf6c00ac2"}, "peaks": [[50.6059, 85.0], [55.968601, 66.0], [57.066002, 78.0], [57.9137, 70.0], [61.012699, 80.0], [63.486599, 74.0], [63.6745, 65.0], [63.918098, 69.0], [64.775398, 75.0], [64.864304, 74.0], [67.535599, 71.0], [73.872803, 73.0], [75.505898, 78.0], [81.004601, 83.0], [91.912598, 158.0], [91.9151, 111.0], [97.153702, 83.0], [98.087502, 80.0], [101.799103, 82.0], [109.029099, 95.0], [111.008598, 97.0], [111.867302, 81.0], [123.801102, 82.0], [128.071594, 97.0], [130.087006, 406.0], [143.119598, 82.0], [150.9534, 92.0], [158.082108, 331.0], [174.076904, 999.0], [175.080505, 121.0], [195.210999, 98.0], [202.072296, 205.0], [216.316803, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 84.0216 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E12:scan:1014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350510", "EXTRACTSCAN": "28971", "SCANS": "28971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-6915000000-f54b9971529ed1793bc6"}, "peaks": [[53.384102, 50.0], [59.013199, 222.0], [67.510201, 53.0], [71.013397, 214.0], [71.082397, 52.0], [71.207901, 46.0], [74.021004, 50.0], [74.256897, 49.0], [82.303299, 56.0], [89.024101, 215.0], [94.3685, 66.0], [101.0243, 104.0], [109.841698, 55.0], [113.024902, 59.0], [119.035103, 74.0], [160.053101, 872.0], [169.418503, 58.0], [175.076599, 374.0], [219.067093, 250.0], [355.119293, 999.0], [504.113892, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 46.0059 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079601:100324_neg_micropoll_18:scan:1264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350511", "EXTRACTSCAN": "28972", "SCANS": "28972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0940000000-01b89e0dca3a5e401aee"}, "peaks": [[79.782097, 17.0], [110.954803, 19.0], [125.0327, 19.0], [135.140594, 14.0], [138.137802, 16.0], [159.094498, 56.0], [167.166107, 46.0], [177.056503, 312.0], [187.084503, 45.0], [193.034302, 56.0], [195.022095, 999.0], [196.874802, 96.0], [210.877899, 18.0], [221.063004, 773.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,8-Dihydroxy-9-oxo-2,3-dihydro-1H-cyclopenta[b]chromene-6-carboxylic acid (delta mass: 106.0634 Da; putative annotation: N/A; putative formula: C5H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_103:scan:1436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350512", "EXTRACTSCAN": "28973", "SCANS": "28973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0039000000-328f9fda32a73f19c73b"}, "peaks": [[167.218903, 15.0], [177.034302, 15.0], [191.1147, 15.0], [203.114105, 14.0], [217.123993, 55.0], [221.164307, 11.0], [229.038101, 14.0], [233.081299, 17.0], [235.046295, 45.0], [243.246201, 41.0], [247.018906, 40.0], [251.050201, 12.0], [261.038208, 75.0], [263.007385, 28.0], [275.080902, 18.0], [277.263306, 13.0], [278.052307, 16.0], [279.116608, 240.0], [287.150391, 16.0], [291.073792, 25.0], [293.091614, 21.0], [295.246887, 31.0], [304.245697, 19.0], [305.114197, 276.0], [307.222412, 22.0], [309.110199, 13.0], [321.140808, 43.0], [322.205505, 80.0], [323.096313, 999.0], [324.360107, 17.0], [335.051392, 27.0], [339.188599, 41.0], [348.158508, 20.0], [349.049988, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RESORCINOL MONOACETATE (delta mass: 88.0155 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350513", "EXTRACTSCAN": "28974", "SCANS": "28974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-1910000000-87c77ebf51c088401256"}, "peaks": [[57.035301, 40.0], [58.0303, 35.0], [59.014301, 264.0], [61.987999, 40.0], [65.040398, 22.0], [67.020798, 40.0], [69.036003, 25.0], [81.033897, 49.0], [82.958397, 35.0], [83.014297, 27.0], [83.049004, 63.0], [85.029404, 29.0], [91.054497, 34.0], [97.029503, 25.0], [107.047997, 31.0], [109.030899, 53.0], [109.065697, 311.0], [111.007301, 183.0], [111.044098, 27.0], [113.025299, 31.0], [123.009003, 125.0], [123.043701, 61.0], [124.017197, 49.0], [125.057602, 28.0], [125.0672, 21.0], [127.038597, 24.0], [127.077698, 24.0], [135.044495, 165.0], [136.016998, 39.0], [136.0522, 61.0], [136.989105, 25.0], [137.023605, 999.0], [138.031097, 177.0], [143.108307, 28.0], [150.990295, 41.0], [151.039795, 178.0], [151.075394, 134.0], [152.044006, 26.0], [153.055206, 948.0], [161.009201, 32.0], [167.144806, 41.0], [171.064499, 36.0], [179.0336, 951.0], [179.089401, 140.0], [195.062195, 29.0], [195.073196, 65.0], [195.139801, 44.0], [197.044907, 967.0], [223.028107, 28.0], [239.053894, 749.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 123.1506 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_MOCK_48HRS_A_LIPID_028_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350514", "EXTRACTSCAN": "28975", "SCANS": "28975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003b-0290000000-6b61a47e422664b89d42"}, "peaks": [[116.036201, 55.0], [127.108002, 53.0], [129.191895, 75.0], [145.203796, 33.0], [147.255798, 38.0], [159.113098, 68.0], [165.924103, 16.0], [170.030304, 62.0], [172.031006, 35.0], [175.046906, 165.0], [179.175598, 111.0], [188.066299, 54.0], [191.149307, 229.0], [192.393906, 56.0], [193.257401, 29.0], [197.196106, 71.0], [203.204803, 82.0], [205.315201, 36.0], [206.311493, 30.0], [207.184296, 82.0], [210.910706, 60.0], [217.074493, 147.0], [219.106796, 51.0], [221.142899, 307.0], [225.220505, 114.0], [231.263901, 55.0], [232.057693, 196.0], [233.028397, 198.0], [234.348099, 154.0], [235.176407, 208.0], [236.113495, 318.0], [249.174606, 999.0], [250.067093, 127.0], [251.170303, 125.0], [263.325287, 54.0], [265.427612, 27.0], [266.148987, 111.0], [270.267395, 23.0], [275.173492, 416.0], [277.173798, 17.0], [293.107208, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 40.1197 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096823_n:scan:1271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350515", "EXTRACTSCAN": "28976", "SCANS": "28976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9401010000-a773a04872073e0c9f9d"}, "peaks": [[55.524502, 160.0], [57.033001, 301.0], [57.130699, 157.0], [58.306801, 170.0], [59.012299, 663.0], [71.012299, 265.0], [73.027901, 328.0], [78.57, 201.0], [83.048798, 462.0], [85.028198, 557.0], [87.007202, 344.0], [87.043602, 653.0], [89.023003, 238.0], [97.0644, 233.0], [99.043602, 371.0], [101.023102, 359.0], [101.059196, 215.0], [113.0233, 314.0], [113.059799, 232.0], [115.038597, 332.0], [119.551102, 209.0], [125.0597, 336.0], [139.075302, 312.0], [144.597794, 193.0], [153.110199, 180.0], [220.517502, 221.0], [335.221497, 999.0], [466.693512, 218.0], [511.218689, 314.0], [514.719421, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANDELIC ACID (delta mass: 43.9886 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350516", "EXTRACTSCAN": "28977", "SCANS": "28977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-5cbe8d0cb20aeb299ef9"}, "peaks": [[108.020302, 25.0], [130.991104, 17.0], [136.015305, 999.0], [137.018494, 49.0], [151.038803, 78.0], [180.005402, 55.0], [195.0289, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Morpholinomethyl)-1H-indole-6-carboxylic acid (delta mass: 168.1134 Da; putative annotation: N/A; putative formula: C6H12N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-08022018-3:scan:985", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350517", "EXTRACTSCAN": "28978", "SCANS": "28978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2920200000-5d85c694127b960082a9"}, "peaks": [[59.4328, 91.0], [72.879303, 91.0], [78.9618, 91.0], [80.098602, 91.0], [80.963898, 91.0], [84.051498, 91.0], [86.064301, 91.0], [87.058502, 91.0], [88.038597, 182.0], [94.064499, 91.0], [100.932701, 91.0], [102.054802, 182.0], [104.6856, 91.0], [112.076897, 91.0], [113.080399, 91.0], [123.032898, 91.0], [127.098, 91.0], [128.038696, 636.0], [128.660904, 91.0], [129.103195, 182.0], [129.792206, 91.0], [130.965698, 91.0], [132.045502, 91.0], [134.049896, 91.0], [135.042297, 91.0], [139.154602, 91.0], [141.094696, 91.0], [141.421906, 91.0], [145.045807, 91.0], [146.045502, 272.0], [150.052795, 91.0], [155.081406, 91.0], [157.226501, 91.0], [158.932205, 91.0], [164.041199, 91.0], [167.070908, 91.0], [167.633408, 91.0], [172.548996, 91.0], [173.094604, 182.0], [175.979797, 91.0], [181.100906, 91.0], [184.118805, 91.0], [185.108505, 91.0], [226.163895, 182.0], [227.130905, 182.0], [293.195801, 182.0], [298.1745, 727.0], [383.230011, 182.0], [427.224213, 999.0], [427.621094, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.,3.alpha.-Galactotetraose (delta mass: 676.1993 Da; putative annotation: N/A; putative formula: C37H32N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1341.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:1015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350518", "EXTRACTSCAN": "28979", "SCANS": "28979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0950000000-17a844eb0a7ff1abd77a"}, "peaks": [[95.012703, 97.0], [97.585999, 53.0], [101.022697, 62.0], [113.023399, 999.0], [138.101898, 56.0], [139.786697, 50.0], [161.044907, 380.0], [179.056, 93.0], [218.683594, 313.0], [282.134888, 55.0], [303.156189, 92.0], [410.034698, 69.0], [665.210083, 60.0], [914.349426, 65.0], [1295.419434, 650.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 115.0653 Da; putative annotation: N/A; putative formula: C4H10N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Nov_m12:scan:228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350519", "EXTRACTSCAN": "28980", "SCANS": "28980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9801000000-69f809f592c33ea7da37"}, "peaks": [[59.008701, 75.0], [71.008499, 59.0], [72.988197, 25.0], [74.019699, 29.0], [78.954903, 999.0], [79.953102, 144.0], [80.961601, 128.0], [84.042297, 27.0], [85.0261, 29.0], [87.005997, 88.0], [87.053596, 97.0], [88.037697, 372.0], [88.985397, 53.0], [89.021698, 219.0], [96.959297, 266.0], [96.968697, 581.0], [102.055496, 28.0], [104.034698, 25.0], [107.035896, 28.0], [110.984398, 227.0], [111.007896, 51.0], [114.055199, 53.0], [115.0867, 92.0], [116.0709, 72.0], [124.0065, 538.0], [124.039299, 26.0], [126.002197, 27.0], [127.0504, 47.0], [128.034607, 209.0], [129.066193, 150.0], [130.086502, 51.0], [133.014404, 75.0], [134.046494, 575.0], [135.030197, 84.0], [145.061096, 27.0], [150.041504, 128.0], [151.025299, 77.0], [159.077194, 55.0], [164.070999, 52.0], [186.1241, 81.0], [190.0504, 25.0], [199.036407, 44.0], [209.021698, 83.0], [211.001205, 67.0], [245.114807, 49.0], [257.161011, 25.0], [259.022308, 66.0], [343.083588, 59.0], [343.162109, 289.0], [344.075409, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 636.3951 Da; putative annotation: N/A; putative formula: C30H60N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.504000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G2_RG2_01_3005:scan:229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350520", "EXTRACTSCAN": "28981", "SCANS": "28981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-020r-0920000002-b656083a24c146a9df5a"}, "peaks": [[101.022301, 370.0], [111.466904, 188.0], [111.914902, 73.0], [113.024803, 39.0], [114.0261, 99.0], [119.034103, 457.0], [131.031601, 210.0], [143.032898, 277.0], [159.031998, 185.0], [160.064194, 83.0], [161.050797, 441.0], [162.049194, 151.0], [179.056107, 999.0], [221.066803, 647.0], [222.070297, 35.0], [262.067902, 256.0], [263.07431, 141.0], [323.094391, 188.0], [353.082214, 180.0], [587.371521, 164.0], [929.485229, 80.0], [931.505981, 745.0], [932.468018, 115.0], [976.458679, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 157.0739 Da; putative annotation: N/A; putative formula: C7H11NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_3:scan:3994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350521", "EXTRACTSCAN": "28982", "SCANS": "28982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0739000000-5f4b81959659f4f440e3"}, "peaks": [[75.007599, 19.0], [81.549797, 17.0], [81.555, 15.0], [85.028297, 11.0], [86.023598, 13.0], [96.958801, 34.0], [110.023399, 14.0], [112.984497, 33.0], [113.023102, 18.0], [116.070297, 39.0], [130.086197, 465.0], [141.102005, 29.0], [143.117905, 86.0], [148.042496, 23.0], [152.070297, 11.0], [155.117706, 31.0], [165.102402, 23.0], [167.117203, 18.0], [169.097107, 220.0], [169.132996, 17.0], [173.092102, 12.0], [177.102097, 17.0], [187.107803, 141.0], [195.113007, 74.0], [203.082108, 37.0], [208.108902, 11.0], [216.595306, 34.0], [221.091995, 147.0], [238.118698, 21.0], [241.037796, 19.0], [253.082199, 44.0], [254.085007, 18.0], [282.218201, 191.0], [283.220215, 14.0], [308.197113, 10.0], [325.14151, 11.0], [326.207886, 999.0], [326.240906, 20.0], [327.211487, 81.0], [352.187286, 72.0], [369.131012, 49.0], [369.184387, 51.0], [369.225586, 14.0], [370.139709, 31.0], [370.195312, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroxy-methoxy cinnamic acid (delta mass: 85.9638 Da; putative annotation: N/A; putative formula: C2H-2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:7984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350522", "EXTRACTSCAN": "28983", "SCANS": "28983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-1890000000-5606c0d735585354584f"}, "peaks": [[53.005402, 29.0], [53.1301, 31.0], [53.454601, 29.0], [54.666698, 33.0], [57.9734, 30.0], [65.260201, 34.0], [67.167297, 31.0], [78.203598, 30.0], [99.008499, 64.0], [103.847, 45.0], [105.9664, 36.0], [109.0168, 517.0], [118.066101, 52.0], [118.939697, 38.0], [119.050201, 70.0], [127.597603, 35.0], [133.014206, 94.0], [145.029205, 40.0], [147.0448, 99.0], [161.024399, 58.0], [163.003998, 56.0], [163.039993, 146.0], [164.011795, 49.0], [164.071503, 474.0], [176.071396, 71.0], [177.055496, 132.0], [179.034897, 50.0], [191.035095, 88.0], [192.006104, 62.0], [193.050598, 97.0], [202.998398, 80.0], [205.014603, 48.0], [207.030396, 54.0], [216.922195, 63.0], [219.993607, 29.0], [220.001099, 999.0], [220.0112, 71.0], [221.004807, 164.0], [234.150208, 61.0], [234.932693, 105.0], [235.024902, 71.0], [236.071899, 110.0], [244.061295, 240.0], [279.014404, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 117.0322 Da; putative annotation: N/A; putative formula: C6H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D015d0:scan:3745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350523", "EXTRACTSCAN": "28984", "SCANS": "28984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066u-3952000000-c30b2d37c0f68a7b9cf0"}, "peaks": [[56.945, 104.0], [65.0131, 355.0], [66.008301, 572.0], [74.615097, 137.0], [90.0084, 471.0], [95.950897, 120.0], [102.107803, 125.0], [106.039803, 999.0], [107.035103, 199.0], [116.024399, 128.0], [117.019203, 137.0], [118.646599, 126.0], [125.313499, 116.0], [130.040405, 194.0], [131.035004, 282.0], [142.039902, 153.0], [143.035599, 152.0], [157.050598, 268.0], [167.035294, 147.0], [169.050995, 217.0], [181.050705, 153.0], [182.046906, 261.0], [184.0625, 230.0], [196.0634, 141.0], [207.421402, 150.0], [216.984604, 175.0], [220.065002, 141.0], [233.058304, 164.0], [234.078995, 210.0], [248.070297, 152.0], [249.087906, 216.0], [259.366486, 127.0], [261.091003, 232.0], [273.090302, 252.0], [274.088409, 162.0], [276.100311, 153.0], [288.101715, 365.0], [300.101196, 244.0], [302.101715, 143.0], [315.110291, 423.0], [342.124115, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxyphenylglycol (delta mass: 268.0798 Da; putative annotation: N/A; putative formula: C12H17N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC3_neg:scan:3284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350524", "EXTRACTSCAN": "28985", "SCANS": "28985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0917000000-a820deb57d0326f230cc"}, "peaks": [[108.021599, 47.0], [109.030197, 17.0], [117.034897, 18.0], [121.029602, 13.0], [122.036903, 115.0], [123.044701, 37.0], [133.029205, 10.0], [136.016907, 42.0], [145.029007, 73.0], [146.035797, 33.0], [147.044693, 26.0], [148.051895, 24.0], [149.024399, 28.0], [150.031799, 21.0], [151.040497, 62.0], [161.024399, 36.0], [162.032196, 197.0], [163.037994, 29.0], [166.028107, 10.0], [176.048096, 16.0], [177.054794, 41.0], [180.042603, 81.0], [181.048401, 22.0], [190.026993, 11.0], [191.072006, 11.0], [192.042007, 83.0], [193.048996, 14.0], [195.066193, 565.0], [196.069901, 50.0], [207.066101, 89.0], [223.060593, 51.0], [225.075699, 18.0], [227.070694, 30.0], [235.061996, 19.0], [343.118713, 103.0], [344.121185, 34.0], [361.128387, 68.0], [362.132202, 18.0], [373.130005, 25.0], [389.124512, 11.0], [391.140015, 999.0], [392.143097, 201.0], [393.143799, 34.0], [435.223694, 11.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,6-DIHYDROURACIL\"\" (delta mass: 17.0519 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "130.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:7:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350525", "EXTRACTSCAN": "28986", "SCANS": "28986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9800000000-7f8fdacb63f606beb281"}, "peaks": [[71.014, 29.0], [84.046204, 51.0], [85.030098, 205.0], [86.061798, 999.0], [87.045898, 217.0], [87.0653, 24.0], [88.0411, 554.0], [112.041801, 596.0], [113.025803, 86.0], [113.037498, 16.0], [113.045403, 17.0], [114.020699, 18.0], [130.0513, 515.0], [130.087708, 829.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(?)-Sorbose - 40.0 eV (delta mass: 636.4726 Da; putative annotation: N/A; putative formula: C37H60N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.529000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G6_206:scan:1704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350526", "EXTRACTSCAN": "28987", "SCANS": "28987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ff0-9801600000-1f1c3cca16c1372dbb0d"}, "peaks": [[50.618599, 46.0], [51.090099, 44.0], [59.012901, 284.0], [59.249599, 66.0], [71.0131, 406.0], [71.675903, 58.0], [73.0289, 121.0], [76.144997, 52.0], [85.028999, 192.0], [89.023598, 68.0], [99.008698, 85.0], [101.0242, 354.0], [102.055901, 370.0], [113.024597, 202.0], [119.0345, 81.0], [161.045898, 160.0], [172.844193, 60.0], [175.054901, 59.0], [238.8349, 56.0], [319.213013, 182.0], [322.877686, 63.0], [388.027191, 60.0], [481.2659, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PE(O-18:1_18:2) - 1-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-3-((octadec-9-en-1-yl)oxy)propan-2-yl-octadeca-7.9-dienoate (delta mass: 760.8427 Da; putative annotation: N/A; putative formula: C49H104N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1487.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:DE3-1:scan:4024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350527", "EXTRACTSCAN": "28988", "SCANS": "28988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000200-a17e94876adc2ea96a46"}, "peaks": [[253.217697, 54.0], [254.220093, 11.0], [255.232697, 21.0], [281.248199, 999.0], [282.252197, 251.0], [309.279205, 13.0], [417.240295, 16.0], [436.282196, 23.0], [444.2883, 14.0], [462.299286, 20.0], [463.3013, 12.0], [478.293304, 14.0], [699.080017, 10.0], [700.531189, 71.0], [701.53302, 50.0], [726.544006, 69.0], [727.5495, 61.0], [728.560974, 17.0], [742.540222, 31.0], [743.541199, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 243.1265 Da; putative annotation: N/A; putative formula: C8H17N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350528", "EXTRACTSCAN": "28989", "SCANS": "28989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9100200000-9fb011eb867928098571"}, "peaks": [[55.018002, 110.0], [57.033699, 139.0], [59.0103, 17.0], [59.0131, 371.0], [61.987598, 92.0], [68.997704, 14.0], [71.013199, 836.0], [72.016403, 20.0], [72.9888, 15.0], [72.9925, 248.0], [73.028503, 16.0], [75.008102, 875.0], [79.956703, 15.0], [83.013199, 44.0], [84.021202, 23.0], [85.029099, 605.0], [86.0326, 14.0], [87.008301, 265.0], [89.023903, 37.0], [92.085403, 16.0], [95.013298, 51.0], [96.959602, 48.0], [98.024399, 75.0], [99.008499, 107.0], [103.003197, 24.0], [112.985397, 15.0], [113.024498, 361.0], [115.003502, 17.0], [117.019203, 55.0], [119.0504, 19.0], [121.028702, 10.0], [129.018997, 14.0], [157.014008, 17.0], [175.024796, 64.0], [175.039993, 36.0], [233.079407, 11.0], [260.128906, 44.0], [391.189087, 12.0], [418.149109, 20.0], [435.223297, 15.0], [436.161713, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 191.9927 Da; putative annotation: N/A; putative formula: C6H10OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:2196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350529", "EXTRACTSCAN": "28990", "SCANS": "28990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1567190000-07abe374aec0fb922a13"}, "peaks": [[61.984001, 41.0], [69.687103, 41.0], [71.009697, 41.0], [87.000099, 48.0], [121.030098, 96.0], [152.016205, 48.0], [153.007202, 96.0], [163.042694, 48.0], [165.158096, 41.0], [177.015106, 48.0], [178.833496, 41.0], [191.071899, 41.0], [193.046906, 48.0], [197.104202, 41.0], [199.082306, 41.0], [199.983597, 41.0], [203.091995, 41.0], [207.099304, 41.0], [215.066406, 96.0], [218.073593, 41.0], [219.116699, 41.0], [220.151901, 41.0], [220.518997, 41.0], [227.027802, 48.0], [235.074799, 41.0], [236.9944, 41.0], [239.069397, 41.0], [281.240906, 48.0], [282.987793, 48.0], [285.03891, 48.0], [295.224396, 96.0], [299.08371, 48.0], [303.083099, 48.0], [325.184113, 48.0], [327.036896, 48.0], [328.212097, 48.0], [329.131897, 144.0], [341.092194, 48.0], [376.072906, 48.0], [377.202087, 48.0], [392.9711, 48.0], [399.087799, 407.0], [433.247498, 48.0], [461.230011, 48.0], [463.088104, 48.0], [477.236694, 48.0], [491.177704, 48.0], [521.120422, 999.0], [521.328979, 48.0], [521.447693, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 86.0365 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350530", "EXTRACTSCAN": "28991", "SCANS": "28991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9250000000-43b4710b31b28cd50c7f"}, "peaks": [[59.012501, 320.0], [59.0933, 64.0], [69.237602, 542.0], [71.012497, 328.0], [72.991798, 79.0], [75.0075, 635.0], [85.028297, 79.0], [89.023003, 103.0], [92.862701, 62.0], [96.779503, 181.0], [100.481697, 65.0], [101.023201, 123.0], [122.023598, 71.0], [128.033005, 90.0], [151.059799, 169.0], [160.347794, 78.0], [161.018906, 74.0], [233.101395, 79.0], [251.075897, 317.0], [251.113998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 22.0578 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:3694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350531", "EXTRACTSCAN": "28992", "SCANS": "28992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2921100000-1c4810091798ea5280b2"}, "peaks": [[59.012402, 61.0], [63.5979, 42.0], [69.032898, 60.0], [71.012398, 220.0], [85.028099, 53.0], [87.989403, 53.0], [89.022903, 202.0], [101.023003, 177.0], [113.0233, 116.0], [119.034103, 82.0], [125.913803, 50.0], [127.074699, 86.0], [139.111801, 231.0], [149.044907, 56.0], [149.0569, 72.0], [151.059998, 126.0], [155.070999, 82.0], [179.054794, 77.0], [183.101898, 999.0], [196.666702, 52.0], [197.117996, 184.0], [211.617096, 55.0], [225.112396, 186.0], [234.451996, 54.0], [240.896103, 53.0], [295.104492, 252.0], [313.114014, 324.0], [473.338898, 60.0], [479.214203, 297.0], [503.155487, 59.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 220.2192 Da; putative annotation: N/A; putative formula: C16H28)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C9_186:scan:2420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350532", "EXTRACTSCAN": "28993", "SCANS": "28993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nu1-9405000000-24819a74a1d1174cb931"}, "peaks": [[54.882999, 52.0], [55.018101, 86.0], [57.6395, 46.0], [58.301601, 46.0], [59.0131, 704.0], [59.166, 43.0], [71.013199, 401.0], [73.028999, 265.0], [79.956902, 210.0], [83.013397, 163.0], [85.028801, 322.0], [85.033401, 50.0], [86.000603, 53.0], [95.951897, 73.0], [96.9599, 627.0], [97.423897, 64.0], [99.008598, 112.0], [101.0242, 960.0], [102.056099, 137.0], [109.645798, 53.0], [113.0242, 203.0], [114.2939, 56.0], [161.045502, 199.0], [234.490204, 61.0], [262.049805, 66.0], [351.52829, 65.0], [361.259399, 999.0], [381.229706, 887.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 304.2406 Da; putative annotation: N/A; putative formula: C20H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350533", "EXTRACTSCAN": "28994", "SCANS": "28994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01tc-8901030000-9c0491522abe8053fe16"}, "peaks": [[71.012199, 241.0], [72.9916, 65.0], [73.028099, 55.0], [75.007103, 824.0], [82.952698, 37.0], [83.012299, 253.0], [85.027802, 381.0], [87.007301, 135.0], [87.043602, 55.0], [89.023102, 44.0], [97.028, 37.0], [99.007103, 59.0], [99.449303, 28.0], [101.023102, 78.0], [106.897903, 27.0], [109.015404, 34.0], [109.027802, 42.0], [111.007202, 999.0], [111.044197, 31.0], [113.022903, 179.0], [113.059502, 33.0], [114.055, 35.0], [115.038597, 68.0], [126.903503, 79.0], [128.034393, 39.0], [129.017899, 441.0], [133.895599, 30.0], [135.080902, 32.0], [139.038895, 41.0], [153.017807, 88.0], [184.719696, 26.0], [275.729401, 29.0], [285.223907, 44.0], [303.232788, 101.0], [333.244385, 250.0], [396.683685, 33.0], [466.625488, 29.0], [529.945618, 32.0], [541.120422, 39.0], [541.222229, 55.0], [541.30249, 830.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 564.329 Da; putative annotation: (2R,3R,4S,5R,6R)-2-[[7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-6-methyloxane-3,4,5-triol; putative formula: C31H48O9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350534", "EXTRACTSCAN": "28995", "SCANS": "28995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fy9-8900410000-af62b62bcab8da2e2843"}, "peaks": [[55.017502, 58.0], [57.0331, 47.0], [59.012501, 562.0], [71.012398, 797.0], [72.991699, 120.0], [73.028, 211.0], [83.012398, 146.0], [85.028, 299.0], [87.007004, 39.0], [89.023003, 631.0], [95.012398, 61.0], [99.007202, 101.0], [101.023003, 999.0], [109.027496, 37.0], [113.022903, 380.0], [115.919296, 38.0], [116.927101, 82.0], [119.0336, 210.0], [135.043793, 427.0], [135.053207, 44.0], [136.047302, 38.0], [137.023102, 41.0], [143.033295, 58.0], [159.028, 44.0], [161.023605, 248.0], [161.044296, 148.0], [175.039597, 67.0], [178.027405, 39.0], [179.034195, 192.0], [179.054596, 68.0], [191.054993, 37.0], [193.050003, 64.0], [197.0448, 102.0], [387.269897, 45.0], [405.280212, 88.0], [407.257507, 53.0], [417.281006, 55.0], [419.258087, 52.0], [425.308899, 43.0], [437.306305, 228.0], [439.2854, 173.0], [453.298187, 57.0], [455.313995, 147.0], [469.295197, 307.0], [473.325287, 78.0], [485.289612, 82.0], [487.306702, 232.0], [517.315918, 501.0], [518.319824, 48.0], [679.369019, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 388.209 Da; putative annotation: (3E)-4-(1,2,4-Trihydroxy-2,6,6-trimethylcyclohexyl)but-3-en-2-yl hexopyranoside; putative formula: C19H32O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:9240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350535", "EXTRACTSCAN": "28996", "SCANS": "28996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9700060000-58f4529ce070ebb1c06f"}, "peaks": [[46.902901, 83.0], [59.014198, 289.0], [63.761101, 82.0], [70.2733, 76.0], [71.014198, 210.0], [89.024803, 281.0], [99.008904, 422.0], [108.587799, 86.0], [113.024597, 196.0], [119.034599, 84.0], [149.044601, 114.0], [149.098206, 178.0], [167.108902, 217.0], [169.082901, 74.0], [191.057495, 234.0], [336.261505, 80.0], [537.254517, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 97.0171 Da; putative annotation: N/A; putative formula: C4H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P6_NEG:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350536", "EXTRACTSCAN": "28997", "SCANS": "28997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9300000000-0bae6a47eac7b85d8740"}, "peaks": [[53.131199, 165.0], [58.526501, 189.0], [59.012699, 999.0], [69.819397, 305.0], [69.823402, 522.0], [71.012604, 253.0], [72.991997, 239.0], [87.044197, 272.0], [89.0233, 211.0], [96.0084, 191.0], [96.777802, 290.0], [101.022697, 235.0], [115.038696, 254.0], [139.002899, 276.0], [139.110306, 190.0], [146.280594, 201.0], [152.0327, 176.0], [277.507202, 209.0], [347.219086, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5-Dihydroxybenzaldehyde (delta mass: 120.0572 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350537", "EXTRACTSCAN": "28998", "SCANS": "28998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3910000000-e1074f3e419b50a6b964"}, "peaks": [[34.966599, 29.0], [44.993599, 29.0], [57.0299, 29.0], [59.012402, 58.0], [61.984402, 116.0], [62.985401, 29.0], [63.947102, 29.0], [78.9179, 29.0], [79.948799, 58.0], [80.962303, 87.0], [83.0457, 29.0], [84.0373, 29.0], [87.005699, 58.0], [91.025803, 29.0], [93.033302, 87.0], [96.965797, 58.0], [99.072403, 29.0], [101.0504, 29.0], [108.015503, 440.0], [109.0243, 999.0], [111.0158, 29.0], [113.0298, 29.0], [119.042603, 58.0], [121.0644, 29.0], [123.044098, 29.0], [127.035599, 29.0], [130.079193, 29.0], [130.9832, 29.0], [139.041107, 58.0], [140.014008, 29.0], [141.132004, 29.0], [145.079498, 29.0], [149.054001, 58.0], [151.042297, 29.0], [152.059601, 29.0], [159.037094, 29.0], [167.096405, 29.0], [169.073303, 29.0], [183.136597, 29.0], [185.068298, 29.0], [195.092697, 58.0], [197.058701, 29.0], [198.066193, 58.0], [211.133194, 58.0], [212.069595, 29.0], [213.085907, 58.0], [214.003906, 29.0], [238.934296, 29.0], [239.127701, 29.0], [257.179199, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Salicortin (delta mass: 276.0635 Da; putative annotation: N/A; putative formula: C14H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_44RM_BESC-388-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run816:scan:561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350538", "EXTRACTSCAN": "28999", "SCANS": "28999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btj-2900012000-f6248349685bede88e00"}, "peaks": [[69.034203, 15.0], [71.013603, 24.0], [81.034203, 66.0], [83.049896, 571.0], [85.029297, 14.0], [93.0345, 151.0], [101.024498, 24.0], [109.029602, 719.0], [111.045197, 666.0], [113.024498, 30.0], [121.029602, 58.0], [123.045303, 475.0], [127.039803, 35.0], [137.024506, 699.0], [155.035202, 610.0], [161.045593, 30.0], [173.045807, 49.0], [187.076706, 15.0], [285.097412, 23.0], [299.076996, 38.0], [317.088593, 15.0], [405.11969, 95.0], [423.130707, 89.0], [437.111389, 13.0], [449.1091, 16.0], [455.119995, 12.0], [477.102814, 12.0], [543.15033, 173.0], [561.161682, 254.0], [587.140198, 26.0], [615.139404, 11.0], [655.204529, 17.0], [699.194214, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Syringic acid (delta mass: 14.0148 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097185_n:scan:728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350539", "EXTRACTSCAN": "29000", "SCANS": "29000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qa-2920000000-8599a1528ee664e64d39"}, "peaks": [[59.012402, 34.0], [69.032898, 25.0], [81.044296, 900.0], [91.998802, 16.0], [97.028099, 22.0], [99.079903, 50.0], [108.0205, 23.0], [109.027901, 38.0], [121.027603, 19.0], [123.0438, 25.0], [125.023003, 16.0], [125.042503, 25.0], [127.074501, 20.0], [129.090698, 176.0], [137.022903, 38.0], [138.031204, 30.0], [138.963593, 33.0], [139.038696, 212.0], [139.075302, 22.0], [143.070099, 136.0], [148.015594, 135.0], [149.059494, 35.0], [149.096405, 26.0], [152.010193, 41.0], [152.046799, 30.0], [153.054398, 339.0], [163.002304, 21.0], [163.038895, 269.0], [166.958496, 24.0], [167.034393, 40.0], [167.070099, 55.0], [167.106201, 26.0], [175.122894, 57.0], [179.033997, 57.0], [181.013397, 329.0], [181.049606, 313.0], [182.953903, 44.0], [190.994202, 21.0], [193.049393, 28.0], [193.0858, 17.0], [193.133896, 180.0], [194.020996, 18.0], [196.036896, 999.0], [197.039993, 31.0], [211.002899, 22.0], [211.0271, 32.0], [211.060593, 502.0], [211.079697, 29.0], [211.094696, 68.0], [211.145203, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 31.0278 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:9873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350540", "EXTRACTSCAN": "29001", "SCANS": "29001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-5980000000-2705b75bb98d03cf0e17"}, "peaks": [[83.049797, 999.0], [84.0532, 24.0], [95.050003, 57.0], [109.029404, 722.0], [110.032799, 28.0], [121.029404, 860.0], [122.032898, 32.0], [147.045105, 124.0], [179.071304, 30.0], [205.086899, 843.0], [206.090195, 63.0], [217.086807, 38.0], [237.113098, 575.0], [238.116394, 41.0], [249.113007, 52.0], [327.123688, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 228.1002 Da; putative annotation: N/A; putative formula: C11H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350541", "EXTRACTSCAN": "29002", "SCANS": "29002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9715000000-4d6958130e3d3d0b6508"}, "peaks": [[57.033501, 143.0], [58.283699, 79.0], [59.012798, 448.0], [69.033401, 160.0], [71.012703, 240.0], [72.992104, 276.0], [73.028503, 322.0], [75.007698, 257.0], [81.033798, 125.0], [83.012901, 98.0], [85.028397, 435.0], [87.007797, 212.0], [89.023201, 104.0], [95.049301, 108.0], [97.028397, 159.0], [97.064598, 100.0], [99.007698, 146.0], [99.0438, 216.0], [101.023201, 325.0], [109.028, 113.0], [111.043999, 172.0], [113.023399, 230.0], [113.0597, 140.0], [115.039497, 177.0], [123.044296, 270.0], [123.080704, 88.0], [125.023201, 125.0], [125.059601, 128.0], [127.038803, 109.0], [133.013397, 78.0], [135.042892, 98.0], [138.054306, 138.0], [139.074799, 79.0], [145.049805, 190.0], [149.059998, 106.0], [153.055206, 93.0], [154.253296, 95.0], [157.049896, 213.0], [175.060104, 138.0], [218.082108, 92.0], [221.784607, 126.0], [221.810104, 346.0], [347.121307, 145.0], [347.16629, 138.0], [352.85611, 76.0], [355.099396, 139.0], [355.142609, 157.0], [373.1492, 226.0], [391.110901, 453.0], [391.167389, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid (delta mass: 134.0523 Da; putative annotation: N/A; putative formula: C12H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_128:scan:2179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350542", "EXTRACTSCAN": "29003", "SCANS": "29003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-676f2ccd82c105ac2d08"}, "peaks": [[59.0131, 51.0], [67.2117, 17.0], [71.386497, 16.0], [185.088699, 26.0], [198.065598, 18.0], [199.070496, 22.0], [212.082001, 152.0], [213.085007, 426.0], [241.071503, 178.0], [242.0746, 150.0], [255.088104, 314.0], [256.090607, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 86.0246 Da; putative annotation: N/A; putative formula: CH2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301318_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_4_Neg:scan:4418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350543", "EXTRACTSCAN": "29004", "SCANS": "29004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1091000000-a23ed18b9b04aec9ad3c"}, "peaks": [[61.057598, 46.0], [62.488098, 38.0], [64.640503, 42.0], [67.451897, 42.0], [67.730598, 36.0], [68.015099, 35.0], [95.673798, 41.0], [96.175697, 39.0], [119.610901, 42.0], [156.086502, 41.0], [173.0233, 86.0], [191.948502, 42.0], [200.983307, 53.0], [217.014099, 999.0], [217.036697, 77.0], [218.001297, 42.0], [219.174698, 124.0], [219.200104, 146.0], [233.009094, 168.0], [235.024506, 43.0], [240.615097, 44.0], [256.980011, 48.0], [261.004211, 704.0], [278.985687, 74.0], [284.980286, 66.0], [303.15741, 70.0], [304.991089, 121.0], [321.025787, 160.0], [344.97879, 46.0], [365.009003, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 275.1079 Da; putative annotation: N/A; putative formula: C15H18NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001987:Neg13:scan:370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350544", "EXTRACTSCAN": "29005", "SCANS": "29005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0039400000-e5fad8f70f6786e41575"}, "peaks": [[190.914902, 45.0], [196.872894, 89.0], [208.949997, 58.0], [209.964493, 42.0], [210.929794, 50.0], [210.954895, 42.0], [213.168594, 75.0], [220.130402, 48.0], [229.193695, 44.0], [231.987793, 55.0], [233.910904, 78.0], [243.175797, 51.0], [252.889801, 58.0], [256.216492, 45.0], [267.208191, 47.0], [270.838196, 51.0], [274.091705, 53.0], [277.205292, 55.0], [281.185913, 79.0], [281.233185, 59.0], [283.235107, 42.0], [307.15509, 65.0], [309.2146, 56.0], [320.979889, 42.0], [323.230713, 67.0], [329.130005, 288.0], [329.196808, 56.0], [330.12561, 73.0], [339.222504, 83.0], [341.203796, 72.0], [345.157593, 56.0], [352.275787, 62.0], [354.153595, 47.0], [367.212402, 55.0], [368.204895, 48.0], [368.331604, 45.0], [370.123688, 50.0], [371.050903, 47.0], [371.226715, 58.0], [373.115906, 856.0], [373.187195, 100.0], [374.114014, 145.0], [375.115814, 154.0], [375.147308, 42.0], [376.122589, 69.0], [414.243713, 42.0], [415.12619, 64.0], [415.203094, 53.0], [415.291595, 199.0], [417.104614, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 300.1368 Da; putative annotation: N/A; putative formula: C11H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_027:scan:3378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350545", "EXTRACTSCAN": "29006", "SCANS": "29006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9601000000-93136a82ae3cf11b567c"}, "peaks": [[55.017899, 133.0], [57.0336, 653.0], [59.012699, 999.0], [69.033798, 119.0], [71.0131, 203.0], [71.0494, 227.0], [72.991997, 292.0], [73.028297, 452.0], [80.964401, 118.0], [83.049698, 200.0], [85.028503, 368.0], [87.0075, 324.0], [95.048698, 121.0], [96.958504, 340.0], [97.028397, 199.0], [97.064796, 154.0], [99.044098, 342.0], [100.932503, 116.0], [107.048897, 128.0], [109.064903, 244.0], [111.006401, 118.0], [111.043404, 306.0], [113.023598, 151.0], [115.0028, 115.0], [115.039101, 126.0], [116.926804, 295.0], [121.063698, 172.0], [123.043602, 203.0], [123.079903, 232.0], [125.0233, 129.0], [125.060303, 227.0], [126.903702, 203.0], [135.080002, 186.0], [137.059296, 160.0], [137.095993, 113.0], [139.074905, 162.0], [147.0784, 144.0], [149.096893, 135.0], [151.0755, 107.0], [161.098007, 156.0], [190.939194, 119.0], [201.090393, 117.0], [227.1418, 127.0], [257.157104, 113.0], [283.166809, 151.0], [327.180206, 111.0], [345.203613, 283.0], [371.188507, 121.0], [389.201691, 225.0], [433.18811, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 28.0316 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6_E1_F2:scan:332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350546", "EXTRACTSCAN": "29007", "SCANS": "29007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-d81f80ac3928b1eb54ce"}, "peaks": [[92.057999, 15.0], [116.050301, 48.0], [128.0504, 35.0], [144.045197, 88.0], [146.060806, 999.0], [146.066696, 11.0], [156.081207, 20.0], [162.055496, 22.0], [162.952301, 14.0], [172.0401, 128.0], [173.460403, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-HYDROXYBENZALDEHYDE (delta mass: 83.9505 Da; putative annotation: N/A; putative formula: C3O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F10_ms2_neg:scan:1651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350547", "EXTRACTSCAN": "29008", "SCANS": "29008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0900000000-e458073d7c4991b3d6ba"}, "peaks": [[61.988098, 15.0], [76.039703, 39.0], [86.970299, 15.0], [90.971703, 25.0], [118.992798, 18.0], [120.028999, 41.0], [121.032501, 66.0], [139.0009, 999.0], [147.991592, 17.0], [158.950699, 87.0], [161.003296, 21.0], [162.924393, 29.0], [162.9823, 20.0], [162.998703, 148.0], [174.982803, 73.0], [175.986404, 374.0], [176.989594, 597.0], [178.002304, 21.0], [185.002502, 15.0], [203.981003, 31.0], [204.984497, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 168.0349 Da; putative annotation: N/A; putative formula: C7H8N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350548", "EXTRACTSCAN": "29009", "SCANS": "29009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9100000000-d648b5a84242cc056614"}, "peaks": [[50.919201, 25.0], [50.942001, 24.0], [53.2803, 23.0], [55.0186, 45.0], [55.064701, 24.0], [55.6665, 25.0], [57.034401, 69.0], [58.196301, 29.0], [59.013802, 259.0], [67.4972, 30.0], [68.991997, 37.0], [68.995796, 999.0], [69.3423, 27.0], [71.013901, 633.0], [72.993202, 391.0], [74.828102, 37.0], [79.5896, 31.0], [85.0298, 290.0], [85.115196, 34.0], [88.0672, 30.0], [89.024597, 43.0], [89.139603, 30.0], [95.014, 38.0], [112.986504, 137.0], [113.025398, 366.0], [133.014496, 44.0], [133.066895, 37.0], [140.924698, 34.0], [211.925797, 37.0], [269.288788, 34.0], [395.599487, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 3-formyl-5,6-dimethoxy-1H-indole-2-carboxylate (delta mass: 12.036 Da; putative annotation: N/A; putative formula: C2H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:6996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350549", "EXTRACTSCAN": "29010", "SCANS": "29010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0090000000-57ace3a3b12d5698b461"}, "peaks": [[58.642799, 12.0], [73.522202, 14.0], [83.024002, 26.0], [103.968102, 14.0], [107.916901, 16.0], [145.476196, 14.0], [203.608704, 14.0], [244.061203, 123.0], [244.098007, 46.0], [258.076508, 96.0], [259.084412, 999.0], [274.067902, 38.0], [274.083191, 22.0], [274.108398, 508.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 44.8515 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.934000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0112_3:scan:4053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350550", "EXTRACTSCAN": "29011", "SCANS": "29011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-2900000000-6fe85180486fc6e98d89"}, "peaks": [[50.634899, 44.0], [59.012501, 429.0], [69.224899, 53.0], [71.012604, 112.0], [86.620796, 50.0], [86.885399, 60.0], [88.085999, 47.0], [89.023102, 316.0], [94.512604, 54.0], [100.039299, 312.0], [101.023102, 593.0], [104.069603, 54.0], [105.512497, 53.0], [105.917198, 55.0], [112.984299, 981.0], [116.070396, 110.0], [119.033798, 999.0], [121.266403, 61.0], [123.727303, 52.0], [126.381599, 46.0], [128.033905, 72.0], [129.602493, 51.0], [135.005096, 117.0], [142.049896, 73.0], [147.049393, 57.0], [172.804092, 55.0], [178.995102, 257.0], [196.996597, 51.0], [197.005997, 313.0], [198.076202, 117.0], [220.081894, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 462.3711 Da; putative annotation: N/A; putative formula: C29H50O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097072_n:scan:2279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350551", "EXTRACTSCAN": "29012", "SCANS": "29012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-8923001000-a830adbce3dd470b2a63"}, "peaks": [[50.948898, 93.0], [59.012402, 999.0], [64.574402, 93.0], [68.625198, 106.0], [71.012299, 509.0], [74.6633, 120.0], [74.919701, 96.0], [88.817299, 132.0], [89.023102, 736.0], [90.441299, 113.0], [101.022903, 489.0], [101.819099, 129.0], [112.983902, 272.0], [113.023102, 172.0], [119.0336, 471.0], [121.028099, 135.0], [125.095901, 287.0], [127.073898, 143.0], [141.044006, 144.0], [171.102005, 661.0], [179.9953, 119.0], [187.096695, 178.0], [204.960297, 141.0], [209.118301, 208.0], [210.118607, 152.0], [227.128403, 147.0], [297.244598, 173.0], [313.240601, 186.0], [321.21109, 688.0], [329.234497, 216.0], [421.847504, 134.0], [461.364105, 150.0], [641.434998, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 131.0483 Da; putative annotation: 7-Methylimidazo[1,2-a]pyrimidin-5(1H)-one; putative formula: C7H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:QC_6mix_neg_post_01:scan:3400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350552", "EXTRACTSCAN": "29013", "SCANS": "29013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3930000000-6d910dfa71c30fd1bd0d"}, "peaks": [[58.661098, 115.0], [65.013, 228.0], [66.008301, 376.0], [73.911499, 113.0], [85.817596, 103.0], [90.008003, 229.0], [104.024002, 121.0], [106.039703, 999.0], [106.610298, 133.0], [107.035004, 152.0], [117.019897, 120.0], [129.441498, 122.0], [130.040497, 147.0], [131.035294, 314.0], [132.056, 224.0], [132.592102, 117.0], [140.154907, 112.0], [143.035599, 158.0], [153.252899, 116.0], [157.051498, 225.0], [157.196899, 124.0], [183.066605, 145.0], [210.078201, 193.0], [220.402298, 121.0], [222.078201, 125.0], [238.085495, 116.0], [261.065094, 125.0], [264.1008, 148.0], [276.104797, 166.0], [287.107513, 218.0], [329.12439, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 39.9948 Da; putative annotation: N/A; putative formula: C2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_VeganStoolLyoph:scan:1215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350553", "EXTRACTSCAN": "29014", "SCANS": "29014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-00eac006e008322b5f6c"}, "peaks": [[51.155701, 47.0], [59.0135, 186.0], [61.425701, 49.0], [62.498699, 60.0], [68.660797, 50.0], [71.013397, 94.0], [72.992996, 75.0], [73.029297, 93.0], [83.050003, 206.0], [85.029404, 176.0], [87.008698, 999.0], [87.044899, 126.0], [89.024399, 105.0], [95.050201, 127.0], [97.029198, 172.0], [99.008499, 87.0], [101.024498, 172.0], [111.008598, 125.0], [113.060402, 81.0], [115.039803, 139.0], [127.039803, 88.0], [129.019699, 85.0], [131.035706, 67.0], [136.630005, 57.0], [139.039902, 107.0], [142.1306, 55.0], [143.035599, 61.0], [157.050201, 152.0], [157.889603, 59.0], [159.029694, 177.0], [161.958405, 61.0], [173.045807, 174.0], [175.061707, 83.0], [175.098206, 139.0], [190.987305, 194.0], [201.041, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 463.3142 Da; putative annotation: N/A; putative formula: C23H45NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:3087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350554", "EXTRACTSCAN": "29015", "SCANS": "29015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9600000000-16cfeb655c79938dc3cb"}, "peaks": [[55.017502, 57.0], [59.012501, 628.0], [65.430801, 65.0], [71.012398, 808.0], [73.027802, 160.0], [75.047997, 46.0], [83.012398, 157.0], [85.004997, 44.0], [85.028, 353.0], [85.499901, 55.0], [89.022903, 547.0], [91.7976, 78.0], [94.650703, 56.0], [95.012398, 75.0], [101.023003, 999.0], [102.171898, 60.0], [102.4058, 59.0], [113.023102, 400.0], [119.0336, 256.0], [121.875298, 52.0], [133.854004, 48.0], [140.361496, 47.0], [158.078506, 47.0], [161.044601, 141.0], [179.055603, 75.0], [180.652893, 62.0], [221.065002, 78.0], [248.922394, 62.0], [409.3172, 67.0], [434.3125, 92.0], [503.548096, 63.0], [588.490173, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Gingerol CollisionEnergy:205060 (delta mass: 2.0115 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No3_EtOH_64_1_747_sub:scan:3103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350555", "EXTRACTSCAN": "29016", "SCANS": "29016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-0290000000-9f7d88ed1729090030d0"}, "peaks": [[71.015701, 39.0], [89.0215, 26.0], [107.036201, 26.0], [110.213997, 26.0], [125.346703, 29.0], [136.067398, 31.0], [136.184692, 31.0], [147.067001, 31.0], [148.055603, 159.0], [148.1073, 37.0], [149.063293, 65.0], [154.664307, 27.0], [164.086105, 25.0], [165.136795, 35.0], [169.033905, 37.0], [177.095596, 135.0], [177.148499, 40.0], [178.098099, 38.0], [191.107498, 30.0], [192.122803, 63.0], [192.488205, 37.0], [193.122101, 32.0], [193.160095, 78.0], [204.126205, 81.0], [205.1259, 422.0], [205.162399, 123.0], [205.219894, 35.0], [206.1297, 103.0], [207.127106, 46.0], [207.150696, 45.0], [208.654907, 26.0], [214.833893, 35.0], [218.121002, 30.0], [220.151001, 659.0], [220.191696, 100.0], [220.257706, 27.0], [221.160095, 999.0], [221.2099, 131.0], [221.250595, 53.0], [222.167206, 154.0], [235.057297, 33.0], [235.157501, 30.0], [236.110397, 912.0], [236.179398, 29.0], [236.237595, 28.0], [237.116699, 173.0], [249.223495, 25.0], [256.347412, 40.0], [293.179504, 90.0], [293.293091, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 379.1394 Da; putative annotation: N/A; putative formula: C26H21NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350556", "EXTRACTSCAN": "29017", "SCANS": "29017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udm-6930000000-2070c0b494cc1fb16a5d"}, "peaks": [[59.013699, 307.0], [71.013901, 296.0], [72.993103, 137.0], [73.029503, 96.0], [75.008797, 78.0], [78.959099, 229.0], [83.014, 105.0], [85.029602, 214.0], [87.008797, 302.0], [89.024498, 214.0], [96.960197, 999.0], [96.969704, 97.0], [99.008797, 129.0], [100.040497, 240.0], [101.024498, 329.0], [103.003899, 92.0], [112.040604, 147.0], [113.024498, 536.0], [119.035004, 152.0], [124.040497, 64.0], [125.024498, 67.0], [126.056099, 79.0], [127.0401, 109.0], [128.035294, 78.0], [129.019394, 146.0], [131.035202, 93.0], [142.050995, 119.0], [143.035004, 94.0], [150.056198, 802.0], [153.103394, 72.0], [154.051498, 62.0], [161.045502, 140.0], [163.088104, 68.0], [167.059006, 171.0], [168.067001, 77.0], [175.087799, 114.0], [182.082397, 83.0], [189.040894, 64.0], [193.098099, 239.0], [200.093796, 71.0], [216.578995, 76.0], [226.072495, 364.0], [237.087708, 65.0], [244.082794, 700.0], [251.103897, 99.0], [269.114288, 295.0], [287.125092, 80.0], [496.19519, 74.0], [514.2052, 181.0], [558.205811, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 214.1196 Da; putative annotation: N/A; putative formula: C11H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:3222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350557", "EXTRACTSCAN": "29018", "SCANS": "29018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-8865e87768b2d94e4e4e"}, "peaks": [[59.013901, 170.0], [68.995697, 81.0], [71.014, 23.0], [82.102303, 22.0], [85.029701, 38.0], [95.014, 109.0], [101.0243, 25.0], [112.985603, 64.0], [121.029602, 22.0], [122.037498, 74.0], [122.789001, 23.0], [123.008904, 630.0], [123.017303, 42.0], [124.016602, 999.0], [125.647598, 24.0], [134.957001, 24.0], [138.032104, 121.0], [139.040207, 517.0], [139.050507, 39.0], [146.961304, 39.0], [148.934204, 26.0], [160.653793, 28.0], [165.056305, 40.0], [181.087204, 181.0], [205.592407, 28.0], [283.081604, 144.0], [444.378693, 28.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"5,6-DIHYDROURACIL\"\" (delta mass: 72.0821 Da; putative annotation: N/A; putative formula: C2H8N4O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S1_W1:scan:450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350558", "EXTRACTSCAN": "29019", "SCANS": "29019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0900000000-f9a7fd77b03bd7a72602"}, "peaks": [[84.007103, 23.0], [85.028397, 46.0], [99.047798, 150.0], [111.011299, 172.0], [111.045799, 53.0], [112.027, 452.0], [113.027901, 40.0], [113.0373, 53.0], [123.047897, 28.0], [125.099899, 84.0], [126.058998, 28.0], [139.051498, 59.0], [141.0522, 119.0], [141.090607, 60.0], [142.088898, 60.0], [155.082901, 999.0], [185.120605, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 16.9308 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:2478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350559", "EXTRACTSCAN": "29020", "SCANS": "29020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-2910000000-dd8528d1555d5f1980b4"}, "peaks": [[59.012901, 239.0], [59.021702, 20.0], [74.024696, 402.0], [112.993301, 55.0], [116.051003, 999.0], [142.065002, 289.0], [142.969193, 62.0], [156.980301, 358.0], [159.003799, 245.0], [159.093994, 131.0], [186.059097, 71.0], [202.987701, 74.0], [203.084595, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oleoyl-1-stearoyl-sn-glycero-3-phosphoserine (delta mass: 785.9293 Da; putative annotation: N/A; putative formula: C21H38O7S12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1574.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:EO1-1-2:scan:4112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350560", "EXTRACTSCAN": "29021", "SCANS": "29021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsi-0091600700-395b5f4afe7c35f99ef8"}, "peaks": [[231.659302, 33.0], [238.249802, 33.0], [253.217804, 61.0], [255.233795, 109.0], [261.832397, 29.0], [281.249115, 997.0], [282.251709, 156.0], [282.670105, 34.0], [283.263611, 447.0], [296.090515, 28.0], [303.434998, 114.0], [309.280701, 63.0], [353.632507, 29.0], [370.453613, 33.0], [404.036407, 26.0], [417.242188, 252.0], [418.243988, 32.0], [419.257904, 746.0], [435.251892, 85.0], [437.266998, 279.0], [467.15509, 31.0], [573.316772, 27.0], [699.496826, 152.0], [700.510986, 49.0], [701.511719, 999.0], [716.525085, 87.0], [727.527588, 35.0], [728.560974, 36.0], [729.56488, 29.0], [742.539978, 37.0], [744.553528, 61.0], [745.557922, 38.0], [746.558716, 39.0], [788.547913, 167.0], [836.542114, 39.0], [970.696289, 32.0], [1199.211182, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Umbelliferone (delta mass: 13.9316 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.956000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_7NEG:scan:1474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350561", "EXTRACTSCAN": "29022", "SCANS": "29022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-1900000000-1421ea239577c2824bdb"}, "peaks": [[52.870399, 59.0], [54.107201, 51.0], [56.025101, 51.0], [67.588097, 52.0], [71.050598, 49.0], [74.580002, 48.0], [82.657097, 51.0], [90.971397, 78.0], [91.155602, 53.0], [100.933601, 94.0], [114.4757, 54.0], [116.928802, 364.0], [118.966499, 843.0], [127.639099, 59.0], [130.944107, 114.0], [146.961594, 999.0], [161.030594, 56.0], [174.956497, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DETHIOBIOTIN (delta mass: 40.9419 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "254.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048162TP72_1Philic_P3b7_01_14247:scan:3265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350562", "EXTRACTSCAN": "29023", "SCANS": "29023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9850000000-dc9b90cee6c7d3014911"}, "peaks": [[33.3372, 23.0], [41.895302, 27.0], [41.998402, 999.0], [42.1031, 102.0], [44.781101, 14.0], [55.8946, 14.0], [60.8923, 26.0], [64.995697, 42.0], [80.917801, 56.0], [80.965698, 106.0], [83.048401, 20.0], [86.401604, 14.0], [96.958801, 53.0], [103.003098, 57.0], [105.035004, 52.0], [109.011703, 89.0], [116.929604, 59.0], [123.0224, 120.0], [127.030197, 75.0], [127.2789, 23.0], [133.195801, 30.0], [138.007797, 52.0], [162.349304, 14.0], [175.043106, 473.0], [175.2798, 16.0], [175.587997, 47.0], [176.198593, 17.0], [176.9702, 46.0], [177.667007, 16.0], [183.115799, 64.0], [191.9767, 52.0], [194.057999, 67.0], [195.061707, 69.0], [207.023804, 93.0], [210.971695, 43.0], [211.042892, 60.0], [213.115295, 79.0], [219.863007, 82.0], [221.618301, 20.0], [222.803406, 20.0], [223.019104, 72.0], [226.073807, 54.0], [235.880905, 77.0], [237.869904, 64.0], [252.096603, 77.0], [253.047104, 42.0], [253.174805, 17.0], [253.318298, 26.0], [253.3815, 20.0], [253.771301, 20.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,6-DIMETHOXYBENZOIC ACID\"\" (delta mass: 94.0537 Da; putative annotation: N/A; putative formula: C5H6N2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:22:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350563", "EXTRACTSCAN": "29024", "SCANS": "29024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-0950000000-5f424af567d382adf91c"}, "peaks": [[55.401402, 31.0], [88.580299, 32.0], [93.033699, 216.0], [107.049301, 832.0], [111.055603, 60.0], [112.039703, 347.0], [119.0495, 109.0], [121.0289, 45.0], [123.055496, 107.0], [125.033997, 29.0], [128.016907, 55.0], [132.044693, 39.0], [132.065994, 111.0], [134.060394, 147.0], [137.034897, 33.0], [146.081497, 74.0], [147.044403, 157.0], [155.032303, 58.0], [160.038803, 64.0], [162.055496, 39.0], [166.062103, 38.0], [167.082993, 27.0], [169.061493, 223.0], [176.056, 48.0], [181.061798, 35.0], [205.082306, 78.0], [213.104004, 38.0], [229.098602, 72.0], [231.113907, 477.0], [232.095093, 40.0], [275.104614, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-carboxylic acid, 1-(5-fluoropentyl)- (delta mass: 42.0158 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:2619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350564", "EXTRACTSCAN": "29025", "SCANS": "29025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-c720672c8c57026b6934"}, "peaks": [[82.954597, 15.0], [101.025398, 13.0], [114.0933, 53.0], [130.087799, 33.0], [158.081207, 999.0], [200.091599, 25.0], [230.103104, 77.0], [290.124207, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 160.0403 Da; putative annotation: 2-KETO-3-DEOXY-D-GLUCONIC ACID; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:3293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350565", "EXTRACTSCAN": "29026", "SCANS": "29026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-b5fb9875a8710d9d60c0"}, "peaks": [[44.998001, 151.0], [55.017101, 75.0], [57.0336, 75.0], [59.011799, 301.0], [59.257099, 65.0], [60.476101, 65.0], [64.888199, 65.0], [69.031197, 65.0], [71.011597, 226.0], [73.0271, 301.0], [75.006302, 75.0], [79.017998, 151.0], [80.617599, 65.0], [81.042099, 65.0], [83.013702, 75.0], [85.0271, 999.0], [85.395599, 65.0], [86.565804, 65.0], [87.007004, 852.0], [89.022903, 301.0], [93.721703, 65.0], [95.0159, 75.0], [97.031998, 151.0], [98.701797, 65.0], [98.8778, 65.0], [99.044197, 75.0], [101.021797, 452.0], [111.012299, 151.0], [113.021797, 377.0], [115.0373, 226.0], [116.924599, 75.0], [117.926697, 75.0], [119.035797, 75.0], [125.024803, 151.0], [129.0177, 75.0], [141.027405, 75.0], [143.028793, 151.0], [159.019608, 75.0], [161.048203, 75.0], [191.007294, 65.0], [219.050995, 65.0], [238.145004, 65.0], [257.942108, 65.0], [258.98819, 65.0], [260.9664, 65.0], [278.280914, 65.0], [279.231201, 151.0], [296.947693, 65.0], [339.203094, 151.0], [339.322113, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 40.0306 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E33_NEG:scan:1339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350566", "EXTRACTSCAN": "29027", "SCANS": "29027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-6960000000-66c682c427b03bcc9290"}, "peaks": [[57.033199, 117.0], [59.012501, 306.0], [69.033096, 78.0], [69.925201, 40.0], [71.012299, 94.0], [71.049004, 257.0], [71.208397, 41.0], [71.424698, 59.0], [72.148598, 42.0], [72.991699, 71.0], [73.028, 101.0], [83.049103, 233.0], [83.356003, 44.0], [87.0075, 46.0], [87.0439, 232.0], [90.175903, 45.0], [95.049301, 55.0], [97.028099, 86.0], [97.0644, 102.0], [99.0439, 133.0], [109.064697, 83.0], [113.058998, 52.0], [115.038696, 364.0], [123.080002, 47.0], [125.022598, 119.0], [125.051201, 75.0], [125.059402, 999.0], [127.073898, 41.0], [139.0746, 41.0], [141.054001, 48.0], [143.069901, 129.0], [151.038605, 88.0], [151.0755, 69.0], [157.048599, 54.0], [169.0495, 309.0], [169.085602, 177.0], [171.065399, 62.0], [179.354095, 47.0], [180.133804, 44.0], [187.059692, 193.0], [187.096298, 133.0], [213.039703, 323.0], [213.076004, 76.0], [230.996902, 43.0], [231.051102, 773.0], [231.086502, 936.0], [231.123398, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 196.1467 Da; putative annotation: N/A; putative formula: C12H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_2-5-54_neg:scan:1832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350567", "EXTRACTSCAN": "29028", "SCANS": "29028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ta-0249000000-5f8ff150138bb9d823b2"}, "peaks": [[59.013, 81.0], [64.760902, 72.0], [107.425499, 56.0], [110.693802, 59.0], [111.044601, 301.0], [112.984703, 123.0], [125.059601, 75.0], [139.112, 171.0], [152.045303, 79.0], [158.977707, 92.0], [170.8004, 64.0], [181.121506, 86.0], [195.138702, 135.0], [205.086899, 138.0], [218.517395, 209.0], [218.9879, 73.0], [232.9841, 87.0], [240.151993, 150.0], [240.988602, 135.0], [255.175003, 173.0], [256.984314, 75.0], [273.186005, 173.0], [275.199707, 112.0], [277.181, 67.0], [283.169312, 130.0], [284.178986, 70.0], [284.976288, 79.0], [291.198486, 91.0], [301.180786, 389.0], [302.184814, 86.0], [303.297089, 97.0], [313.143005, 102.0], [317.174988, 155.0], [319.191193, 999.0], [320.193909, 287.0], [321.20639, 82.0], [331.1539, 86.0], [345.170898, 614.0], [346.175903, 136.0], [350.169312, 67.0], [363.181305, 783.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-DEHYDROSHIKIMIC ACID (delta mass: 58.0415 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2039_neg:scan:3430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350568", "EXTRACTSCAN": "29029", "SCANS": "29029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3960000000-b8b8a7942a4401c65cfc"}, "peaks": [[57.0341, 78.0], [59.013302, 136.0], [61.478199, 32.0], [63.162998, 30.0], [67.875504, 31.0], [71.013496, 49.0], [72.992897, 47.0], [73.029099, 70.0], [75.008598, 40.0], [81.493797, 30.0], [83.050003, 66.0], [85.029297, 70.0], [87.008598, 115.0], [87.044998, 74.0], [89.024399, 43.0], [97.029404, 61.0], [97.065804, 67.0], [99.008698, 58.0], [109.065903, 76.0], [109.815697, 31.0], [111.045197, 39.0], [113.061096, 37.0], [115.039902, 74.0], [123.081398, 366.0], [125.060799, 92.0], [129.055496, 51.0], [139.076401, 88.0], [141.091995, 770.0], [149.023895, 45.0], [149.097305, 45.0], [150.280197, 32.0], [167.071198, 360.0], [167.1082, 34.0], [170.005203, 31.0], [171.012604, 51.0], [185.027405, 147.0], [185.081696, 624.0], [185.118393, 65.0], [211.0616, 155.0], [211.097397, 33.0], [211.529205, 38.0], [228.962799, 31.0], [229.003403, 46.0], [229.0168, 314.0], [229.052902, 231.0], [229.071594, 999.0], [229.085693, 42.0], [229.107895, 356.0], [229.121094, 55.0], [229.144394, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 194.1308 Da; putative annotation: N/A; putative formula: C12H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:2050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350569", "EXTRACTSCAN": "29030", "SCANS": "29030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9433000000-370f8ee5d0f9ab62e376"}, "peaks": [[57.033501, 428.0], [59.012798, 999.0], [71.012703, 154.0], [71.048897, 73.0], [72.992203, 75.0], [73.028503, 269.0], [75.007599, 113.0], [80.916, 79.0], [83.049103, 139.0], [85.028297, 135.0], [87.007599, 429.0], [87.044296, 108.0], [95.049004, 84.0], [97.028, 106.0], [97.064903, 292.0], [99.043701, 165.0], [109.064903, 99.0], [111.044098, 79.0], [111.0802, 124.0], [113.0233, 96.0], [113.059402, 177.0], [116.927299, 76.0], [123.080704, 63.0], [125.060097, 73.0], [127.0755, 99.0], [129.054398, 91.0], [137.060104, 68.0], [137.095703, 81.0], [139.075394, 94.0], [143.070801, 101.0], [153.091095, 110.0], [155.107193, 66.0], [157.086105, 73.0], [171.1017, 251.0], [195.138107, 73.0], [197.117706, 66.0], [211.132797, 87.0], [224.658203, 79.0], [224.678894, 68.0], [227.126999, 91.0], [237.185593, 160.0], [239.164902, 213.0], [281.175507, 225.0], [283.155212, 363.0], [285.168915, 74.0], [299.186401, 239.0], [325.164886, 168.0], [343.129608, 121.0], [343.173798, 642.0], [343.213806, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304726 Aristolochic acid C (delta mass: 217.1875 Da; putative annotation: N/A; putative formula: C9H23N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_45:scan:36877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350570", "EXTRACTSCAN": "29031", "SCANS": "29031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0000900000-3185b78e63ece94974a6"}, "peaks": [[234.189896, 110.0], [248.378693, 508.0], [346.241211, 309.0], [347.531403, 125.0], [451.092194, 54.0], [451.206909, 702.0], [451.210297, 250.0], [453.230713, 957.0], [457.227295, 425.0], [479.228485, 482.0], [497.212189, 357.0], [497.212189, 999.0], [497.21579, 392.0], [497.21579, 841.0], [498.194, 208.0], [498.215302, 654.0], [498.459991, 482.0], [543.33728, 592.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indol-4-ol, 3-[2-(dimethylamino)ethyl]-, 4-acetate (delta mass: 726.4661 Da; putative annotation: N/A; putative formula: C51H58N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.596000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G5_GG5_01_3139:scan:484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350571", "EXTRACTSCAN": "29032", "SCANS": "29032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0391000000-ee076eab324a7ae99cc7"}, "peaks": [[111.426598, 12.0], [125.0961, 20.0], [131.031403, 49.0], [163.052399, 22.0], [181.073807, 184.0], [185.120193, 140.0], [202.5681, 12.0], [203.129303, 999.0], [203.491501, 16.0], [204.129898, 30.0], [223.082306, 107.0], [245.139404, 53.0], [275.40271, 11.0], [353.229187, 14.0], [370.202301, 12.0], [371.244904, 87.0], [371.620392, 13.0], [372.480591, 11.0], [389.253815, 44.0], [390.127502, 24.0], [395.143188, 16.0], [431.301788, 21.0], [500.989594, 18.0], [535.326111, 13.0], [557.362793, 16.0], [575.396179, 20.0], [788.987305, 16.0], [808.992981, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 56.0257 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "164.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_AAM_S1_W1:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350572", "EXTRACTSCAN": "29033", "SCANS": "29033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ml-3900000000-ab6439f7c973c773116c"}, "peaks": [[59.014, 383.0], [60.016499, 48.0], [93.022301, 105.0], [93.033897, 150.0], [94.030197, 469.0], [107.036201, 355.0], [108.044601, 113.0], [117.917198, 152.0], [121.050903, 103.0], [122.060997, 896.0], [164.036804, 280.0], [164.070602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 339.9752 Da; putative annotation: N/A; putative formula: C9H10O10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_C18neg:scan:3871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350573", "EXTRACTSCAN": "29034", "SCANS": "29034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-4900000000-83559755670c3eec1f37"}, "peaks": [[57.033401, 91.0], [59.0126, 505.0], [71.012497, 468.0], [72.991798, 180.0], [73.028198, 62.0], [75.007401, 247.0], [85.028099, 779.0], [87.007401, 185.0], [89.023003, 161.0], [93.033203, 140.0], [95.012604, 201.0], [96.958702, 176.0], [99.007401, 268.0], [103.002296, 107.0], [111.0438, 85.0], [113.023102, 999.0], [115.002197, 100.0], [117.018097, 118.0], [118.049797, 57.0], [118.964996, 169.0], [125.0233, 86.0], [129.018295, 100.0], [134.036194, 192.0], [134.046097, 57.0], [135.044098, 287.0], [137.023407, 105.0], [145.060104, 65.0], [149.059799, 116.0], [153.054703, 56.0], [155.033997, 97.0], [160.026001, 96.0], [161.0233, 203.0], [161.044296, 74.0], [168.980896, 64.0], [173.0448, 995.0], [174.048203, 80.0], [174.9552, 60.0], [175.024094, 177.0], [175.039398, 113.0], [177.054596, 56.0], [178.026596, 131.0], [179.034302, 480.0], [179.055298, 159.0], [191.055298, 323.0], [193.050003, 704.0], [194.053207, 85.0], [286.047607, 68.0], [301.071686, 68.0], [369.083008, 72.0], [377.049011, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 74.0426 Da; putative annotation: N/A; putative formula: C2H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA3_HILICneg:scan:4067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350574", "EXTRACTSCAN": "29035", "SCANS": "29035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-9300000000-30160872fd7e0b820e0d"}, "peaks": [[55.017601, 38.0], [57.033199, 169.0], [59.012501, 335.0], [67.017303, 18.0], [69.032997, 23.0], [71.008598, 37.0], [71.012398, 508.0], [72.015701, 19.0], [72.9916, 83.0], [73.028099, 95.0], [75.002899, 35.0], [75.007301, 999.0], [75.011803, 22.0], [76.011101, 20.0], [81.315002, 21.0], [83.012199, 43.0], [85.028, 916.0], [86.031303, 30.0], [87.007401, 202.0], [89.022903, 80.0], [91.800797, 18.0], [92.106598, 21.0], [95.012398, 81.0], [99.007301, 172.0], [99.924103, 30.0], [100.932098, 22.0], [101.023003, 29.0], [103.002602, 25.0], [103.533897, 20.0], [109.064102, 22.0], [113.023003, 753.0], [114.026001, 45.0], [115.002197, 52.0], [115.919098, 39.0], [116.010201, 36.0], [116.9272, 72.0], [117.017799, 73.0], [128.673203, 21.0], [129.018005, 22.0], [131.033707, 31.0], [153.054199, 26.0], [157.013596, 27.0], [165.054703, 174.0], [174.055099, 93.0], [175.023895, 25.0], [177.052994, 19.0], [195.820297, 21.0], [205.100098, 21.0], [256.818512, 20.0], [274.880798, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 92.0469 Da; putative annotation: N/A; putative formula: C4H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:3050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350575", "EXTRACTSCAN": "29036", "SCANS": "29036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-6960000000-dacf079156665f78713d"}, "peaks": [[55.017899, 55.0], [59.014, 198.0], [71.013, 325.0], [85.028503, 68.0], [88.042999, 121.0], [89.0261, 243.0], [96.007401, 108.0], [115.085999, 158.0], [124.041603, 41.0], [141.0159, 87.0], [149.047394, 180.0], [159.075806, 441.0], [159.090698, 139.0], [179.039993, 148.0], [197.115997, 258.0], [223.079697, 55.0], [241.093796, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine (delta mass: 54.0098 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_3_of_4_MeOHExt__Run33:scan:2448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350576", "EXTRACTSCAN": "29037", "SCANS": "29037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-1e48386cb14f6c018ccf"}, "peaks": [[61.9869, 12.0], [93.033096, 14.0], [119.049004, 72.0], [120.044197, 11.0], [134.059799, 70.0], [176.070908, 999.0], [177.074005, 72.0], [203.243896, 11.0], [205.1595, 47.0], [206.081696, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mucic acid (delta mass: 104.0258 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_10:scan:5252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350577", "EXTRACTSCAN": "29038", "SCANS": "29038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-4c82b119ce017950bd79"}, "peaks": [[57.033501, 54.0], [59.012798, 30.0], [71.012802, 19.0], [72.992104, 10.0], [75.007698, 16.0], [83.012802, 19.0], [84.020599, 21.0], [85.013397, 17.0], [85.028397, 999.0], [85.040398, 15.0], [86.031601, 27.0], [87.007599, 10.0], [101.023201, 16.0], [103.002403, 20.0], [111.007698, 44.0], [115.002403, 11.0], [121.028397, 55.0], [128.0345, 12.0], [129.018204, 98.0], [147.028793, 166.0], [168.029694, 18.0], [173.008194, 15.0], [191.018707, 164.0], [313.057007, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 128.2703 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:12613", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350578", "EXTRACTSCAN": "29039", "SCANS": "29039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4359000000-83a8d6a129b99719311d"}, "peaks": [[51.371899, 80.0], [51.952099, 74.0], [55.6222, 70.0], [60.245701, 67.0], [74.737, 80.0], [87.106201, 86.0], [88.9813, 91.0], [89.309303, 77.0], [89.327698, 71.0], [91.913902, 103.0], [93.153, 83.0], [129.092194, 97.0], [130.0737, 80.0], [147.916306, 83.0], [155.313004, 78.0], [176.305496, 86.0], [179.027405, 80.0], [197.118301, 122.0], [202.060303, 89.0], [205.666306, 84.0], [211.134003, 152.0], [218.925201, 96.0], [225.854004, 89.0], [229.640396, 98.0], [244.065796, 89.0], [245.737106, 90.0], [281.1474, 107.0], [293.212585, 212.0], [309.5961, 92.0], [311.222687, 999.0], [312.225708, 194.0], [347.056, 382.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Chloro-1H-indole-2-carbaldehyde (delta mass: 245.0931 Da; putative annotation: N/A; putative formula: C9H16N3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix499_neg_CE60:scan:3235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350579", "EXTRACTSCAN": "29040", "SCANS": "29040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1920000000-553db261c1fec8db0952"}, "peaks": [[50.115299, 72.0], [51.805099, 77.0], [58.740101, 59.0], [67.996597, 72.0], [76.238998, 78.0], [100.329597, 72.0], [119.050201, 221.0], [142.233994, 80.0], [150.014404, 999.0], [150.384903, 77.0], [151.022003, 89.0], [152.996002, 80.0], [154.149094, 70.0], [172.412903, 68.0], [177.446396, 67.0], [178.009003, 131.0], [207.466599, 174.0], [207.477997, 140.0], [218.411301, 83.0], [251.127594, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carboxylic acid (delta mass: 182.9871 Da; putative annotation: N/A; putative formula: HN5O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350580", "EXTRACTSCAN": "29041", "SCANS": "29041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0269000000-9b8d9497af0c7240d540"}, "peaks": [[98.941902, 16.0], [114.936897, 10.0], [123.937599, 43.0], [134.038605, 11.0], [138.973602, 16.0], [144.046707, 23.0], [152.977295, 14.0], [153.984299, 27.0], [165.0569, 27.0], [180.970993, 29.0], [181.979004, 74.0], [193.051193, 21.0], [200.005295, 24.0], [203.975494, 10.0], [213.984497, 108.0], [216.000397, 15.0], [216.983505, 31.0], [219.0, 21.0], [228.000595, 99.0], [229.979797, 20.0], [237.966293, 15.0], [240.001495, 11.0], [243.9944, 22.0], [253.982697, 10.0], [254.015396, 28.0], [255.981903, 36.0], [256.032898, 13.0], [258.007202, 15.0], [258.982086, 14.0], [282.01239, 27.0], [283.977905, 22.0], [285.02179, 34.0], [298.029999, 46.0], [299.037689, 341.0], [300.020691, 56.0], [325.022308, 12.0], [326.025391, 100.0], [327.032593, 999.0], [370.869507, 25.0], [371.023193, 28.0], [371.190613, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(4-Methylpiperazin-1-yl)-5-oxopentanoic acid (delta mass: 130.0882 Da; putative annotation: N/A; putative formula: C9H10N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_04_serum_04_1775:scan:3427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350581", "EXTRACTSCAN": "29042", "SCANS": "29042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1963000000-b46925c05d874c710e13"}, "peaks": [[56.093399, 47.0], [56.567799, 44.0], [57.034401, 74.0], [59.2267, 57.0], [66.591797, 55.0], [83.050102, 177.0], [86.699699, 45.0], [96.444901, 50.0], [97.065903, 95.0], [99.008499, 75.0], [99.081299, 120.0], [111.081398, 85.0], [113.096901, 82.0], [117.001198, 53.0], [125.097, 389.0], [127.112801, 113.0], [129.074493, 78.0], [141.091705, 127.0], [143.1073, 61.0], [163.112503, 56.0], [167.107697, 151.0], [171.102493, 390.0], [173.473602, 286.0], [181.123596, 203.0], [187.097504, 482.0], [197.118607, 97.0], [199.006607, 86.0], [199.134003, 999.0], [199.149506, 69.0], [201.095505, 209.0], [202.078796, 460.0], [207.102402, 229.0], [213.1129, 102.0], [215.128296, 53.0], [215.165298, 81.0], [225.113403, 416.0], [229.996597, 51.0], [243.123993, 932.0], [293.213287, 84.0], [299.23941, 53.0], [312.345093, 46.0], [343.194489, 727.0], [343.213409, 759.0], [343.249298, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 524.2999 Da; putative annotation: N/A; putative formula: C29H40N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350582", "EXTRACTSCAN": "29043", "SCANS": "29043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btl-9320004000-9f449e0a79108cdfbc96"}, "peaks": [[59.012501, 212.0], [61.987, 999.0], [71.012398, 351.0], [71.130203, 66.0], [73.028099, 89.0], [76.956802, 72.0], [77.562103, 68.0], [85.028603, 76.0], [89.0233, 365.0], [96.998703, 167.0], [101.023102, 300.0], [111.043701, 92.0], [113.023003, 148.0], [119.033897, 149.0], [161.044693, 162.0], [164.086899, 75.0], [204.400604, 79.0], [293.124512, 627.0], [375.218414, 126.0], [459.274689, 104.0], [469.082886, 80.0], [469.232605, 80.0], [540.55072, 93.0], [609.32843, 210.0], [627.341492, 198.0], [639.340576, 183.0], [657.348694, 599.0], [703.328613, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332552 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 162.0318 Da; putative annotation: N/A; putative formula: C9H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_8RF4423_NEG:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350583", "EXTRACTSCAN": "29044", "SCANS": "29044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0509000000-a91525749d0055e78e9b"}, "peaks": [[67.637299, 107.0], [109.028, 23.0], [109.624702, 14.0], [134.036301, 18.0], [135.044006, 64.0], [149.046997, 76.0], [149.059494, 88.0], [150.054993, 78.0], [161.0233, 100.0], [175.0392, 106.0], [176.034393, 110.0], [192.065506, 40.0], [219.1987, 14.0], [283.097198, 19.0], [311.07959, 24.0], [316.094788, 16.0], [326.103394, 999.0], [344.115509, 219.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 513.1684 Da; putative annotation: N/A; putative formula: C24H27N5O6S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Q:scan:134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350584", "EXTRACTSCAN": "29045", "SCANS": "29045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-5910000000-3d5945664bec577b22e1"}, "peaks": [[56.9482, 26.0], [58.265999, 24.0], [59.0131, 128.0], [60.128799, 31.0], [71.013298, 328.0], [72.819298, 27.0], [73.0289, 164.0], [77.017197, 30.0], [83.013603, 51.0], [85.029099, 72.0], [87.0084, 596.0], [93.229301, 28.0], [95.013702, 56.0], [96.960098, 238.0], [97.029404, 72.0], [97.358597, 28.0], [100.040199, 146.0], [101.024399, 283.0], [113.024696, 587.0], [114.056099, 245.0], [126.056198, 175.0], [130.159897, 28.0], [131.035095, 38.0], [138.056, 34.0], [142.0513, 38.0], [150.055893, 126.0], [158.997406, 27.0], [161.045898, 55.0], [167.021194, 999.0], [168.025604, 228.0], [168.0672, 64.0], [169.025604, 176.0], [194.043396, 31.0], [194.927597, 48.0], [210.078003, 56.0], [216.909103, 37.0], [228.090302, 63.0], [251.800598, 32.0], [272.078094, 252.0], [290.088287, 125.0], [332.100311, 145.0], [345.637787, 35.0], [674.220581, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 317.1743 Da; putative annotation: N/A; putative formula: C17H23N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "582.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D8_Tomato:scan:1818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350585", "EXTRACTSCAN": "29046", "SCANS": "29046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0902200000-ce9b35c1ffa7d2cc0538"}, "peaks": [[61.987598, 44.0], [112.985802, 20.0], [117.033997, 12.0], [119.050797, 999.0], [145.030197, 249.0], [174.956696, 25.0], [193.050003, 17.0], [299.141113, 24.0], [316.165314, 61.0], [342.145996, 249.0], [436.223694, 34.0], [462.206604, 283.0], [582.266418, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 376.1177 Da; putative annotation: N/A; putative formula: C20H26OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_A_Sept_m33:scan:1079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350586", "EXTRACTSCAN": "29047", "SCANS": "29047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9801000000-87bb243160b304c47293"}, "peaks": [[55.014, 25.0], [57.029598, 132.0], [59.008701, 35.0], [70.527702, 15.0], [71.008499, 63.0], [73.024498, 13.0], [74.019699, 14.0], [75.004303, 11.0], [78.955002, 48.0], [79.953102, 55.0], [80.961502, 40.0], [83.010101, 63.0], [85.026199, 999.0], [86.029503, 43.0], [87.005898, 24.0], [88.037498, 13.0], [96.007698, 23.0], [111.007896, 136.0], [113.070999, 13.0], [114.055, 24.0], [121.028603, 81.0], [123.044701, 21.0], [124.006599, 93.0], [128.034607, 47.0], [129.0186, 362.0], [129.102707, 11.0], [130.022003, 21.0], [130.086807, 40.0], [135.044495, 23.0], [136.052505, 43.0], [138.031693, 13.0], [147.029007, 68.0], [151.039993, 11.0], [153.054901, 52.0], [167.033905, 49.0], [173.008606, 126.0], [191.019302, 57.0], [195.065704, 116.0], [197.045303, 154.0], [263.092712, 44.0], [265.071198, 26.0], [325.093292, 34.0], [327.071106, 58.0], [357.098297, 52.0], [369.083496, 21.0], [371.06189, 35.0], [387.109406, 55.0], [417.119202, 35.0], [532.244019, 35.0], [567.348816, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 68.0146 Da; putative annotation: N/A; putative formula: CN4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:1748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350587", "EXTRACTSCAN": "29048", "SCANS": "29048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000000-6bc2bcaf531d70e21068"}, "peaks": [[106.070999, 440.0], [108.020401, 127.0], [109.023804, 191.0], [110.024498, 128.0], [150.060196, 224.0], [158.844894, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309200 Coumaroyl + C6H9O8 (isomer of 844, 845, 846) (delta mass: 386.0853 Da; putative annotation: N/A; putative formula: C19H19N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_1_5ul:scan:4289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350588", "EXTRACTSCAN": "29049", "SCANS": "29049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9832000000-3fbc3b9f5f4886d3bc4f"}, "peaks": [[52.081799, 50.0], [55.011398, 59.0], [59.955898, 54.0], [64.592796, 50.0], [65.499802, 68.0], [65.532997, 56.0], [65.650497, 59.0], [72.543098, 53.0], [81.217499, 62.0], [82.293198, 60.0], [85.028397, 999.0], [100.666199, 62.0], [117.191399, 53.0], [128.179092, 52.0], [129.0186, 173.0], [136.312607, 50.0], [139.002502, 66.0], [147.029205, 166.0], [160.756393, 56.0], [186.559494, 59.0], [189.050201, 60.0], [191.018997, 672.0], [208.119202, 71.0], [209.029404, 399.0], [218.357498, 127.0], [259.166107, 62.0], [303.5, 84.0], [321.289093, 57.0], [329.487396, 63.0], [375.896393, 65.0], [385.075897, 92.0], [632.148682, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 84.9149 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE75_501:scan:5469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350589", "EXTRACTSCAN": "29050", "SCANS": "29050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-3449656090beb01ca934"}, "peaks": [[50.546398, 32.0], [50.575401, 31.0], [60.974499, 57.0], [65.7994, 43.0], [76.969704, 57.0], [84.859703, 38.0], [94.980202, 46.0], [94.992996, 54.0], [120.954498, 138.0], [138.964401, 93.0], [148.011795, 38.0], [154.960007, 999.0], [172.038895, 51.0], [173.802704, 45.0], [237.9991, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 502.278 Da; putative annotation: N/A; putative formula: C25H42O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G10_GG10_01_8346:scan:381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350590", "EXTRACTSCAN": "29051", "SCANS": "29051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0842200900-c9f4721006c68003711a"}, "peaks": [[91.781898, 67.0], [101.023499, 195.0], [112.987602, 63.0], [113.023003, 94.0], [119.030197, 67.0], [125.023903, 48.0], [143.033295, 103.0], [152.531006, 47.0], [161.043304, 395.0], [167.031906, 53.0], [179.054596, 311.0], [221.064499, 353.0], [223.123901, 57.0], [234.991898, 55.0], [235.970901, 42.0], [251.081497, 43.0], [281.079498, 87.0], [282.059387, 55.0], [288.108185, 44.0], [323.098694, 102.0], [374.046112, 19.0], [374.121307, 67.0], [381.074005, 65.0], [383.7995, 23.0], [386.144989, 50.0], [387.049011, 33.0], [395.26651, 38.0], [405.058502, 105.0], [437.253387, 61.0], [438.283386, 142.0], [455.286011, 27.0], [560.622375, 37.0], [580.19812, 39.0], [641.187927, 19.0], [775.28418, 42.0], [797.033508, 66.0], [797.18457, 47.0], [797.395325, 999.0], [798.388672, 249.0], [802.088318, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 71.0356 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2487:scan:3390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350591", "EXTRACTSCAN": "29052", "SCANS": "29052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g3-5950000000-35404272136d9ed49fc2"}, "peaks": [[59.014301, 551.0], [71.013298, 29.0], [84.0457, 63.0], [85.031197, 157.0], [88.040199, 96.0], [89.025398, 177.0], [102.056099, 69.0], [114.053001, 73.0], [128.033997, 193.0], [142.015198, 41.0], [144.030396, 738.0], [144.067703, 61.0], [146.046097, 124.0], [148.041794, 125.0], [149.054199, 125.0], [186.037704, 326.0], [264.069611, 999.0], [264.106812, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 986.5635 Da; putative annotation: N/A; putative formula: C72H74O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1165.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:5488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350592", "EXTRACTSCAN": "29053", "SCANS": "29053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5793070000-84ee3e3bdf5d7f0e5312"}, "peaks": [[52.724701, 36.0], [54.077, 38.0], [59.014099, 68.0], [71.014297, 241.0], [73.029701, 54.0], [78.697304, 42.0], [83.013901, 52.0], [87.009598, 118.0], [89.025002, 192.0], [101.024902, 249.0], [112.986298, 47.0], [113.024696, 236.0], [119.035896, 107.0], [125.025002, 184.0], [143.036102, 115.0], [144.188293, 43.0], [161.046204, 99.0], [179.057205, 108.0], [203.057404, 80.0], [221.068298, 108.0], [232.962006, 48.0], [235.084, 99.0], [243.049194, 92.0], [277.218292, 999.0], [277.25351, 82.0], [345.205994, 230.0], [379.127686, 134.0], [397.137787, 174.0], [541.180908, 377.0], [559.189026, 576.0], [577.203186, 161.0], [581.173584, 118.0], [991.192688, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Praeroside III (delta mass: 228.2462 Da; putative annotation: N/A; putative formula: C11H28N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:2581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350593", "EXTRACTSCAN": "29054", "SCANS": "29054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q2i-9410000000-1642ab52ac958c80c3c8"}, "peaks": [[59.012798, 999.0], [66.037697, 102.0], [66.623497, 124.0], [67.609398, 107.0], [71.012802, 412.0], [71.1371, 119.0], [71.232498, 106.0], [80.806503, 123.0], [89.0233, 747.0], [101.0233, 706.0], [102.373398, 115.0], [113.022797, 186.0], [119.033897, 493.0], [222.212708, 340.0], [245.254303, 132.0], [424.686188, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 24.985 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "168.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS413:PLASMA_Frag_neg_NEG:scan:2626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350594", "EXTRACTSCAN": "29055", "SCANS": "29055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7900000000-72a0f97eb2183f960a40"}, "peaks": [[69.007797, 34.0], [69.008102, 119.0], [69.0084, 258.0], [69.008598, 408.0], [69.008904, 428.0], [69.009201, 284.0], [69.009499, 143.0], [69.009697, 41.0], [81.009102, 18.0], [96.018204, 19.0], [96.0186, 54.0], [96.019096, 172.0], [96.019501, 329.0], [96.019997, 483.0], [96.020401, 445.0], [96.020897, 276.0], [96.021301, 120.0], [96.021797, 31.0], [97.0028, 22.0], [97.003197, 64.0], [97.0037, 109.0], [97.004097, 142.0], [97.004601, 111.0], [97.004997, 65.0], [97.005501, 21.0], [97.023201, 19.0], [97.023598, 21.0], [124.011398, 20.0], [124.0121, 26.0], [124.012703, 64.0], [124.013397, 215.0], [124.014099, 524.0], [124.014702, 861.0], [124.015404, 999.0], [124.015999, 709.0], [124.016701, 385.0], [124.017303, 114.0], [124.017998, 29.0], [125.017502, 33.0], [125.018097, 53.0], [125.018799, 58.0], [125.019501, 40.0], [125.020103, 21.0], [167.017807, 19.0], [167.018799, 64.0], [167.019806, 122.0], [167.020905, 177.0], [167.021896, 161.0], [167.022903, 99.0], [167.023895, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 15.0176 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_1:scan:1131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350595", "EXTRACTSCAN": "29056", "SCANS": "29056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0930000000-53ff498f1cec811247f4"}, "peaks": [[80.964104, 32.0], [143.049194, 13.0], [147.080597, 12.0], [161.060104, 21.0], [171.044693, 142.0], [174.031601, 999.0], [174.066605, 11.0], [189.054993, 247.0], [189.0914, 23.0], [191.108002, 13.0], [215.037292, 15.0], [215.107697, 15.0], [218.021896, 70.0], [221.041901, 12.0], [233.046204, 262.0], [233.083099, 59.0], [233.118607, 44.0], [233.154602, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 66.0835 Da; putative annotation: N/A; putative formula: C6H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D3_NEG:scan:1180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350596", "EXTRACTSCAN": "29057", "SCANS": "29057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-3920000000-96eaaea4ab816b26c17b"}, "peaks": [[54.837101, 30.0], [57.409901, 26.0], [57.484901, 26.0], [60.427898, 26.0], [71.011299, 30.0], [71.013298, 466.0], [73.0289, 48.0], [83.013298, 73.0], [85.028999, 42.0], [89.021103, 40.0], [89.023804, 529.0], [90.945, 35.0], [99.395103, 32.0], [101.023804, 759.0], [102.476097, 32.0], [103.039299, 34.0], [111.080803, 38.0], [111.805496, 31.0], [113.023903, 187.0], [119.0345, 71.0], [119.226898, 27.0], [123.080597, 44.0], [125.096497, 155.0], [125.872299, 32.0], [131.034103, 80.0], [135.044006, 43.0], [137.027695, 28.0], [143.034103, 71.0], [149.044495, 50.0], [151.111893, 68.0], [153.127701, 999.0], [161.0448, 75.0], [171.137695, 41.0], [173.471298, 83.0], [178.919693, 95.0], [179.055099, 150.0], [215.031601, 147.0], [215.127899, 749.0], [215.165298, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 217.9595 Da; putative annotation: N/A; putative formula: C9H2N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_1_C18neg:scan:6938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350597", "EXTRACTSCAN": "29058", "SCANS": "29058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0odr-9550000000-429f86d7d18cc44dc0f6"}, "peaks": [[55.017399, 62.0], [57.033001, 130.0], [58.0284, 79.0], [59.009399, 55.0], [59.012402, 767.0], [71.012299, 551.0], [72.991402, 235.0], [73.027901, 105.0], [75.007202, 417.0], [79.955803, 219.0], [85.027901, 948.0], [87.007103, 321.0], [89.022903, 195.0], [95.012199, 249.0], [96.958603, 110.0], [97.027802, 101.0], [99.007103, 301.0], [103.002197, 135.0], [109.027901, 66.0], [111.007103, 63.0], [113.022903, 803.0], [114.026001, 58.0], [115.002098, 83.0], [117.017799, 141.0], [121.027901, 307.0], [126.091103, 195.0], [159.029099, 54.0], [160.051605, 85.0], [161.022903, 59.0], [161.059494, 541.0], [162.0634, 60.0], [175.023895, 91.0], [184.132706, 90.0], [187.039001, 83.0], [188.0466, 120.0], [193.034195, 61.0], [201.054596, 64.0], [202.062103, 84.0], [203.070404, 984.0], [204.073898, 114.0], [209.044907, 113.0], [216.041702, 60.0], [217.049896, 999.0], [218.053696, 151.0], [221.081497, 68.0], [229.087006, 92.0], [243.066406, 104.0], [306.171112, 61.0], [379.102692, 88.0], [386.127289, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 298.1054 Da; putative annotation: N/A; putative formula: C14H18O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350598", "EXTRACTSCAN": "29059", "SCANS": "29059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900300000-96e1083e8e9dc8238c60"}, "peaks": [[50.074902, 26.0], [52.375, 26.0], [59.0126, 134.0], [62.572601, 25.0], [62.6017, 26.0], [69.032898, 35.0], [71.012398, 162.0], [73.028198, 46.0], [80.242798, 34.0], [85.028297, 72.0], [89.023201, 125.0], [97.587196, 31.0], [101.023003, 176.0], [113.023201, 98.0], [123.031502, 32.0], [125.651497, 34.0], [131.033798, 67.0], [138.054901, 999.0], [139.058395, 47.0], [161.044601, 72.0], [174.9552, 102.0], [175.779907, 32.0], [193.891296, 32.0], [199.357101, 33.0], [203.496399, 32.0], [204.638702, 31.0], [213.411102, 33.0], [269.104187, 92.0], [401.145599, 372.0], [402.148193, 91.0], [446.167389, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hydroxy-methoxy cinnamic acid (delta mass: 193.0468 Da; putative annotation: N/A; putative formula: C4H3N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:3583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350599", "EXTRACTSCAN": "29060", "SCANS": "29060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0900000000-0818e423597916d7bcca"}, "peaks": [[134.036499, 999.0], [135.037506, 397.0], [138.062103, 47.0], [149.024094, 98.0], [149.060699, 295.0], [178.024902, 429.0], [179.028503, 81.0], [193.0457, 140.0], [193.056396, 168.0], [194.057404, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Dioxoheptanoic acid (delta mass: 124.0889 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:18_DHA_ester_V70_F3:scan:1120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350600", "EXTRACTSCAN": "29061", "SCANS": "29061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-8900000000-f4929fc122b09bb7b9a1"}, "peaks": [[46.5303, 33.0], [49.352699, 38.0], [50.912201, 34.0], [55.0187, 125.0], [55.255798, 40.0], [57.034302, 105.0], [59.246201, 33.0], [63.7873, 37.0], [63.902699, 42.0], [69.0345, 77.0], [71.050003, 476.0], [73.292702, 40.0], [77.266296, 40.0], [95.050003, 68.0], [97.029297, 147.0], [99.008598, 222.0], [99.835197, 38.0], [101.2817, 40.0], [107.086502, 56.0], [115.035896, 63.0], [115.039803, 999.0], [123.081299, 111.0], [129.941696, 41.0], [147.045593, 42.0], [154.228195, 43.0], [163.113007, 119.0], [173.8685, 41.0], [176.787201, 38.0], [190.360901, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 150.0303 Da; putative annotation: N/A; putative formula: C2H7N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:4070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350601", "EXTRACTSCAN": "29062", "SCANS": "29062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0900000000-3e967ded936087aec234"}, "peaks": [[59.012402, 12.0], [71.012497, 13.0], [72.9916, 102.0], [109.028099, 24.0], [123.0438, 27.0], [133.028198, 41.0], [134.035995, 19.0], [135.043793, 999.0], [136.046997, 18.0], [149.023102, 82.0], [151.039001, 11.0], [161.023193, 700.0], [162.026596, 11.0], [179.033905, 312.0], [197.044601, 207.0], [267.06601, 22.0], [311.056702, 21.0], [329.065186, 13.0], [347.075012, 12.0], [359.075195, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1-Methyl-1H-imidazol-5-yl)acetic acid (delta mass: 40.9915 Da; putative annotation: N/A; putative formula: CH-1NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC08_Hilic_neg:scan:7240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350602", "EXTRACTSCAN": "29063", "SCANS": "29063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014m-9500000000-412262048ea133e1b6d5"}, "peaks": [[65.015701, 433.0], [65.999496, 496.0], [66.0355, 60.0], [67.031403, 212.0], [68.014198, 336.0], [68.999001, 184.0], [71.010902, 31.0], [72.011803, 94.0], [79.954002, 99.0], [81.010101, 166.0], [81.048103, 33.0], [81.9925, 33.0], [82.035698, 201.0], [83.014702, 67.0], [84.008797, 102.0], [88.998299, 140.0], [92.017601, 106.0], [93.011101, 999.0], [95.022301, 559.0], [96.007698, 562.0], [98.023201, 275.0], [98.034798, 238.0], [98.0448, 110.0], [99.0215, 368.0], [100.004997, 37.0], [106.044098, 38.0], [108.044403, 115.0], [109.001099, 154.0], [109.035797, 155.0], [110.035004, 233.0], [111.007301, 78.0], [111.019798, 234.0], [111.031799, 39.0], [119.0261, 565.0], [122.034103, 123.0], [123.0186, 287.0], [134.036804, 128.0], [137.938904, 348.0], [138.031601, 217.0], [139.052902, 174.0], [140.030594, 44.0], [153.029404, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:3 (delta mass: 179.0361 Da; putative annotation: N/A; putative formula: C6H6N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "738.509000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090005:Yeast_12C_10mM17min_ddMS_neg_1:scan:3211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350603", "EXTRACTSCAN": "29064", "SCANS": "29064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-76fc1d35c84e77a2665b"}, "peaks": [[78.955902, 36.0], [140.011902, 74.0], [196.037994, 59.0], [277.217407, 115.0], [278.220612, 20.0], [279.215088, 18.0], [279.23291, 999.0], [280.236389, 76.0], [281.24939, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 55.013 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E41_NEG:scan:1862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350604", "EXTRACTSCAN": "29065", "SCANS": "29065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udu-3930000000-2dc81c999ff25729ae22"}, "peaks": [[71.362701, 194.0], [72.016197, 145.0], [73.028099, 153.0], [80.714798, 133.0], [83.0494, 163.0], [84.007896, 152.0], [96.0522, 205.0], [98.0681, 220.0], [113.022797, 263.0], [114.026497, 325.0], [115.074898, 134.0], [116.078499, 388.0], [126.026703, 322.0], [132.132507, 122.0], [142.0578, 832.0], [144.043503, 144.0], [148.978302, 128.0], [160.038406, 168.0], [186.048096, 999.0], [204.028, 234.0], [204.064194, 801.0], [204.095901, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 108.0935 Da; putative annotation: N/A; putative formula: C8H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:8574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350605", "EXTRACTSCAN": "29066", "SCANS": "29066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-056148354efb9bf1b2ed"}, "peaks": [[59.0131, 362.0], [61.987701, 168.0], [68.195503, 75.0], [68.830597, 66.0], [71.013199, 168.0], [74.852798, 68.0], [75.1259, 79.0], [76.635696, 76.0], [80.1026, 76.0], [89.024002, 416.0], [89.315598, 72.0], [91.9142, 129.0], [93.3619, 72.0], [94.585297, 78.0], [98.178299, 84.0], [101.0243, 339.0], [103.497498, 81.0], [112.162903, 86.0], [112.985603, 999.0], [113.024399, 223.0], [119.034897, 172.0], [124.827003, 78.0], [125.097397, 127.0], [131.034607, 73.0], [134.980896, 74.0], [136.258301, 77.0], [142.077194, 82.0], [164.792603, 92.0], [180.973007, 96.0], [181.550293, 97.0], [262.306702, 78.0], [354.219604, 84.0], [399.424103, 83.0], [405.212006, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 285.0438 Da; putative annotation: N/A; putative formula: C8H16NO6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350606", "EXTRACTSCAN": "29067", "SCANS": "29067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-5900000000-4b8edbf42a26f75d339a"}, "peaks": [[55.018902, 13.0], [58.006001, 11.0], [59.013901, 116.0], [71.014, 157.0], [72.009201, 228.0], [73.029602, 49.0], [74.024902, 284.0], [83.013901, 25.0], [85.029503, 32.0], [87.008797, 13.0], [89.024498, 96.0], [95.013702, 16.0], [97.029701, 56.0], [101.024498, 159.0], [104.014801, 12.0], [104.0354, 999.0], [104.0522, 13.0], [113.024498, 72.0], [115.040001, 15.0], [119.035004, 40.0], [143.034897, 39.0], [161.045593, 194.0], [179.050797, 104.0], [216.595093, 11.0], [221.046402, 102.0], [263.041107, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxybenzoic acid (delta mass: 111.0217 Da; putative annotation: N/A; putative formula: C7HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350607", "EXTRACTSCAN": "29068", "SCANS": "29068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-5690000000-b048ebc3a6a5c219b824"}, "peaks": [[41.000801, 21.0], [65.0364, 413.0], [65.991997, 16.0], [67.016602, 257.0], [91.014, 217.0], [109.026001, 832.0], [114.030502, 49.0], [115.030602, 35.0], [135.002899, 91.0], [153.019897, 13.0], [165.0448, 16.0], [166.028503, 16.0], [193.037598, 26.0], [209.029602, 87.0], [213.029099, 24.0], [218.030304, 83.0], [236.039307, 48.0], [236.300598, 13.0], [237.0271, 999.0], [246.025406, 196.0], [247.040497, 16.0], [264.038391, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3-Ethyl-2,4-dihydroxy-6-methoxyphenyl)-1-butanone (delta mass: 17.9743 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_neg_04606:scan:4833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350608", "EXTRACTSCAN": "29069", "SCANS": "29069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054o-1390000000-6693bca593bc9bb40548"}, "peaks": [[50.002998, 24.0], [50.882099, 24.0], [55.236099, 23.0], [57.0341, 60.0], [58.082802, 22.0], [59.013401, 86.0], [69.223198, 25.0], [71.013603, 34.0], [73.029198, 32.0], [87.008698, 26.0], [87.613701, 26.0], [90.0308, 27.0], [98.408997, 26.0], [100.464897, 26.0], [123.081299, 25.0], [124.529198, 27.0], [125.097298, 37.0], [153.055893, 36.0], [153.092194, 45.0], [167.107803, 50.0], [167.144302, 37.0], [168.649002, 25.0], [175.076797, 129.0], [181.050705, 281.0], [186.929901, 31.0], [191.294296, 25.0], [193.123505, 192.0], [195.053207, 224.0], [196.074402, 260.0], [211.076996, 73.0], [211.097702, 48.0], [211.134201, 252.0], [221.275299, 33.0], [222.054199, 30.0], [225.040695, 919.0], [237.113907, 81.0], [240.064194, 999.0], [255.032806, 213.0], [255.069199, 334.0], [255.088196, 71.0], [255.102295, 57.0], [255.124603, 500.0], [255.139206, 72.0], [255.161804, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-methylbenzoic acid (delta mass: 115.064 Da; putative annotation: N/A; putative formula: C5H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301315_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_1_Neg:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350609", "EXTRACTSCAN": "29070", "SCANS": "29070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-2980000000-2c194957ff4451eb3968"}, "peaks": [[57.0336, 107.0], [58.028702, 123.0], [59.012798, 201.0], [71.012604, 78.0], [72.008102, 77.0], [82.028702, 100.0], [85.028503, 83.0], [86.023804, 98.0], [87.007698, 106.0], [98.023903, 113.0], [108.044098, 115.0], [110.023697, 104.0], [112.039398, 134.0], [114.054802, 86.0], [122.059898, 132.0], [124.0392, 162.0], [124.075897, 107.0], [136.0392, 74.0], [137.070999, 65.0], [138.054993, 150.0], [150.054993, 193.0], [150.091202, 226.0], [151.074905, 68.0], [151.111694, 67.0], [152.070801, 83.0], [164.070908, 169.0], [167.044998, 110.0], [176.070999, 137.0], [176.107193, 256.0], [177.090393, 67.0], [178.049606, 78.0], [178.085999, 123.0], [192.102097, 90.0], [194.080505, 221.0], [194.099396, 77.0], [194.116592, 346.0], [195.076706, 81.0], [220.061905, 137.0], [220.096207, 222.0], [220.723694, 131.0], [220.749695, 89.0], [238.072205, 174.0], [238.108398, 999.0], [238.145004, 172.0], [264.053589, 95.0], [264.085785, 110.0], [282.062897, 204.0], [282.100708, 752.0], [282.136292, 267.0], [282.172485, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 415.1631 Da; putative annotation: N/A; putative formula: C22H25NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G4:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350610", "EXTRACTSCAN": "29071", "SCANS": "29071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9605030000-a8adb9f80c1f2e0bd764"}, "peaks": [[59.013199, 455.0], [59.116402, 89.0], [64.639, 92.0], [69.358803, 89.0], [71.013298, 284.0], [72.101303, 87.0], [73.029099, 91.0], [85.029198, 148.0], [89.024002, 205.0], [91.918297, 96.0], [94.121696, 99.0], [101.0242, 333.0], [111.109001, 103.0], [113.024902, 124.0], [119.034203, 121.0], [122.829201, 120.0], [151.057602, 101.0], [152.472504, 93.0], [165.055496, 127.0], [197.446793, 121.0], [202.746201, 98.0], [347.938293, 124.0], [361.166107, 999.0], [523.215088, 617.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methoxy-4-(2-methylpropoxy)benzoic acid (delta mass: 84.0587 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_E_NEG:scan:5667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350611", "EXTRACTSCAN": "29072", "SCANS": "29072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-0950000000-0807f5e824f7b62e88c7"}, "peaks": [[80.026901, 147.0], [81.030502, 55.0], [99.082001, 132.0], [100.085197, 61.0], [101.061302, 76.0], [102.064499, 32.0], [125.061302, 999.0], [126.064697, 676.0], [127.077003, 24.0], [128.081497, 16.0], [137.097794, 441.0], [138.101105, 486.0], [149.024994, 21.0], [149.097794, 23.0], [150.101105, 22.0], [163.077499, 20.0], [163.109695, 36.0], [164.083603, 65.0], [165.089005, 80.0], [166.096298, 22.0], [177.093399, 55.0], [178.098297, 198.0], [179.104095, 217.0], [181.088104, 25.0], [182.091797, 24.0], [183.139999, 27.0], [184.142593, 50.0], [191.071396, 72.0], [192.075806, 144.0], [205.0867, 23.0], [206.095398, 408.0], [207.099106, 918.0], [220.179504, 48.0], [221.155106, 87.0], [222.090393, 55.0], [222.131393, 18.0], [222.158997, 423.0], [223.093796, 118.0], [236.174805, 56.0], [246.159195, 30.0], [264.169708, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Dehydroshikimic acid (delta mass: 122.0732 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:4150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350612", "EXTRACTSCAN": "29073", "SCANS": "29073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0490000000-6c3a4e0d33505c1a741c"}, "peaks": [[67.017303, 27.0], [69.404404, 48.0], [81.033302, 38.0], [83.0485, 24.0], [93.033096, 21.0], [93.069504, 20.0], [111.043404, 25.0], [119.048798, 42.0], [121.064499, 117.0], [123.043701, 37.0], [133.064301, 27.0], [135.043701, 99.0], [136.0513, 31.0], [137.059204, 30.0], [139.001907, 26.0], [147.043793, 101.0], [147.080093, 19.0], [148.051605, 28.0], [149.059402, 22.0], [151.038101, 38.0], [157.064407, 28.0], [159.079498, 19.0], [163.038895, 203.0], [164.046402, 47.0], [165.054504, 28.0], [171.080093, 20.0], [173.059601, 28.0], [175.038803, 129.0], [175.111496, 32.0], [176.0466, 59.0], [177.054794, 70.0], [185.095993, 115.0], [187.112, 45.0], [189.091095, 22.0], [201.055099, 24.0], [203.106796, 122.0], [205.086304, 22.0], [213.091095, 50.0], [219.101807, 33.0], [221.117493, 50.0], [229.086502, 101.0], [231.084702, 23.0], [231.102097, 999.0], [247.097504, 36.0], [249.113098, 314.0], [275.092499, 361.0], [293.103485, 895.0], [293.139313, 76.0], [293.175995, 42.0], [293.222809, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-[5-[[4-[5-[acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentylamino]-4-oxobutanoic acid (delta mass: 100.0998 Da; putative annotation: N/A; putative formula: C5H12N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:3201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350613", "EXTRACTSCAN": "29074", "SCANS": "29074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-5922000000-dc50620816e53511d486"}, "peaks": [[59.011501, 143.0], [59.012001, 266.0], [59.012402, 383.0], [59.012798, 341.0], [59.013199, 207.0], [59.013699, 83.0], [98.021202, 227.0], [98.022102, 460.0], [98.023003, 706.0], [98.023903, 693.0], [98.024902, 442.0], [98.025803, 208.0], [155.116196, 88.0], [155.117996, 114.0], [155.119797, 89.0], [163.0849, 68.0], [163.086899, 83.0], [181.090103, 129.0], [181.092407, 403.0], [181.094803, 724.0], [181.097107, 999.0], [181.099396, 838.0], [181.1017, 503.0], [181.104004, 192.0], [199.100998, 194.0], [199.103607, 443.0], [199.106293, 714.0], [199.108994, 785.0], [199.111603, 537.0], [199.114304, 280.0], [199.117004, 81.0], [241.111801, 186.0], [241.115402, 321.0], [241.118896, 422.0], [241.122498, 333.0], [241.126007, 196.0], [259.126099, 85.0], [259.130005, 110.0], [259.134003, 85.0], [317.208099, 202.0], [317.213501, 355.0], [317.218811, 476.0], [317.224213, 384.0], [317.229492, 228.0], [317.234894, 81.0], [441.229309, 111.0], [441.238098, 127.0], [441.246887, 89.0], [559.339172, 82.0], [559.351685, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 161.0192 Da; putative annotation: N/A; putative formula: C3H7N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P3_H1-H12_NEG:scan:452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350614", "EXTRACTSCAN": "29075", "SCANS": "29075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9300000000-38473bc5f5116832c2a9"}, "peaks": [[78.9562, 34.0], [78.958603, 611.0], [91.029701, 233.0], [96.965897, 56.0], [96.969101, 999.0], [109.040199, 70.0], [110.036003, 39.0], [121.040398, 81.0], [138.979599, 208.0], [150.980103, 28.0], [160.961502, 138.0], [164.944794, 15.0], [168.991394, 13.0], [173.520599, 108.0], [173.5298, 16.0], [190.973206, 17.0], [192.991394, 47.0], [210.990799, 18.0], [211.002106, 68.0], [322.043488, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 96.0941 Da; putative annotation: N/A; putative formula: C7H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_H8:scan:1159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350615", "EXTRACTSCAN": "29076", "SCANS": "29076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4920000000-922dad3fc15c3f40d82e"}, "peaks": [[54.1586, 18.0], [57.033798, 35.0], [59.013199, 165.0], [67.763199, 20.0], [69.033997, 70.0], [71.013298, 23.0], [73.029297, 22.0], [81.033997, 47.0], [83.049896, 45.0], [85.029198, 460.0], [95.050499, 19.0], [97.029099, 98.0], [97.066299, 19.0], [98.0009, 36.0], [99.044998, 139.0], [99.081596, 36.0], [101.061203, 24.0], [104.670303, 22.0], [107.455399, 19.0], [109.0299, 36.0], [111.081497, 21.0], [113.024498, 999.0], [113.097298, 142.0], [115.076797, 52.0], [125.097099, 278.0], [127.040199, 161.0], [127.0765, 31.0], [129.056, 64.0], [129.092499, 80.0], [141.091995, 91.0], [143.071304, 28.0], [153.019897, 25.0], [155.107895, 26.0], [157.013901, 42.0], [159.104004, 22.0], [165.128494, 158.0], [167.107101, 23.0], [169.932205, 19.0], [180.989105, 23.0], [181.124207, 46.0], [183.139496, 51.0], [187.098007, 214.0], [209.118896, 99.0], [209.154007, 106.0], [225.489502, 21.0], [227.166306, 33.0], [253.144501, 75.0], [271.119598, 86.0], [271.156189, 118.0], [271.192108, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 280.2293 Da; putative annotation: N/A; putative formula: C20H28N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:3939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350616", "EXTRACTSCAN": "29077", "SCANS": "29077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-5239200000-e242b8060c0f97e60e81"}, "peaks": [[50.367699, 43.0], [57.033901, 550.0], [58.6007, 42.0], [59.013599, 55.0], [59.407101, 44.0], [71.049797, 66.0], [81.034599, 56.0], [92.041801, 202.0], [92.995399, 127.0], [95.049896, 80.0], [101.365997, 51.0], [108.723801, 59.0], [116.983597, 70.0], [121.014, 58.0], [164.221802, 60.0], [176.886993, 80.0], [190.863602, 59.0], [195.568695, 52.0], [202.983398, 60.0], [216.983704, 108.0], [240.985001, 115.0], [257.225098, 230.0], [259.203613, 73.0], [266.989502, 62.0], [278.986389, 116.0], [279.231506, 71.0], [314.985413, 81.0], [327.269196, 138.0], [328.982086, 256.0], [353.248901, 166.0], [354.982513, 70.0], [371.258789, 999.0], [372.262695, 145.0], [394.975494, 110.0], [397.238495, 90.0], [415.247589, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 163.8225 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.879000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350617", "EXTRACTSCAN": "29078", "SCANS": "29078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-afdce226f65026a4d6ab"}, "peaks": [[59.013199, 102.0], [59.013699, 150.0], [59.014099, 140.0], [71.0131, 115.0], [71.013702, 157.0], [71.014198, 131.0], [89.022499, 152.0], [89.0233, 287.0], [89.024101, 421.0], [89.024902, 391.0], [89.025703, 241.0], [89.026497, 102.0], [90.027397, 109.0], [90.028297, 101.0], [101.023201, 150.0], [101.0242, 204.0], [101.0252, 171.0], [101.0261, 101.0], [119.034103, 122.0], [119.0354, 134.0], [119.036598, 90.0], [131.045105, 110.0], [131.0466, 118.0], [146.9375, 93.0], [146.939194, 114.0], [146.960602, 108.0], [146.962296, 95.0], [161.043594, 87.0], [161.045593, 113.0], [162.048599, 102.0], [162.050598, 92.0], [173.102798, 129.0], [173.104996, 135.0], [173.107193, 89.0], [174.949295, 151.0], [174.951508, 432.0], [174.953705, 750.0], [174.955902, 999.0], [174.958099, 800.0], [174.960297, 469.0], [174.962494, 154.0], [179.054092, 116.0], [179.056396, 150.0], [179.058594, 115.0], [180.057999, 119.0], [180.060303, 137.0], [180.062607, 95.0], [342.107208, 109.0], [342.11319, 132.0], [342.119202, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 200.1048 Da; putative annotation: N/A; putative formula: C10H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T2-2-E116_IR002__185:scan:2111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350618", "EXTRACTSCAN": "29079", "SCANS": "29079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9420000000-7356b238ae0d8d4f433a"}, "peaks": [[59.012199, 541.0], [61.648701, 87.0], [71.012199, 999.0], [73.027901, 146.0], [75.129997, 71.0], [80.015099, 80.0], [85.027802, 222.0], [89.022797, 186.0], [94.517097, 81.0], [99.006798, 97.0], [101.022697, 547.0], [113.022797, 372.0], [161.044495, 180.0], [168.507904, 79.0], [247.119598, 647.0], [247.141998, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 504.3829 Da; putative annotation: N/A; putative formula: C32H48N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097180_n:scan:2334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350619", "EXTRACTSCAN": "29080", "SCANS": "29080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5910000000-7ce01ec0752d16a34fe5"}, "peaks": [[56.798302, 143.0], [59.012299, 750.0], [60.3274, 135.0], [63.815498, 183.0], [71.012299, 442.0], [72.991302, 248.0], [89.023003, 791.0], [101.022903, 524.0], [105.493103, 158.0], [113.023102, 260.0], [115.088203, 164.0], [119.0336, 319.0], [125.096199, 807.0], [131.033905, 192.0], [152.994705, 447.0], [171.102798, 231.0], [187.096802, 999.0], [217.1082, 203.0], [255.233597, 233.0], [288.0112, 164.0], [566.21167, 159.0], [653.452698, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 364.153 Da; putative annotation: Ibuprofen .beta.-D-glucuronide; putative formula: C19H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350620", "EXTRACTSCAN": "29081", "SCANS": "29081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hbi-6904030000-9d2fe8b4ab9fc3983521"}, "peaks": [[55.017601, 55.0], [58.004601, 64.0], [59.012501, 254.0], [71.012497, 999.0], [72.991699, 97.0], [73.028198, 136.0], [75.007301, 28.0], [83.012398, 91.0], [85.028099, 268.0], [87.007301, 63.0], [89.023201, 677.0], [95.012398, 63.0], [99.007599, 131.0], [101.023201, 777.0], [109.0644, 53.0], [113.023201, 421.0], [116.9272, 86.0], [119.033798, 304.0], [121.064598, 523.0], [123.043602, 49.0], [125.095299, 27.0], [133.064896, 222.0], [135.080307, 54.0], [139.075104, 67.0], [143.034195, 47.0], [149.044205, 31.0], [151.075394, 574.0], [159.028702, 28.0], [161.044907, 112.0], [163.0755, 56.0], [165.054703, 228.0], [165.091202, 104.0], [169.086304, 104.0], [177.055496, 29.0], [179.055405, 58.0], [183.065201, 161.0], [183.101593, 65.0], [197.0811, 189.0], [209.079605, 27.0], [313.129395, 468.0], [345.124298, 91.0], [357.118988, 271.0], [375.128601, 58.0], [377.145203, 752.0], [389.145386, 546.0], [407.155487, 198.0], [481.174408, 31.0], [513.197388, 552.0], [525.197571, 667.0], [543.20813, 467.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 277.0943 Da; putative annotation: Prulaurasin; putative formula: C14H15NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:4288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350621", "EXTRACTSCAN": "29082", "SCANS": "29082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700800000-5808c10f57f2079f67fd"}, "peaks": [[52.238701, 65.0], [59.013302, 94.0], [62.1591, 22.0], [63.702801, 21.0], [63.988098, 23.0], [71.013702, 181.0], [72.992897, 35.0], [73.029404, 29.0], [73.745102, 19.0], [75.008598, 205.0], [78.656097, 20.0], [79.359596, 26.0], [85.029198, 75.0], [87.0084, 61.0], [88.309601, 23.0], [89.024101, 79.0], [91.523697, 24.0], [99.008301, 71.0], [103.004097, 30.0], [113.024498, 354.0], [119.580902, 25.0], [121.8582, 24.0], [129.188797, 22.0], [131.037003, 43.0], [131.8965, 22.0], [139.210495, 25.0], [144.585495, 23.0], [157.013901, 32.0], [161.045593, 120.0], [173.045197, 25.0], [175.024094, 104.0], [189.890503, 25.0], [198.635803, 27.0], [256.882202, 26.0], [275.072906, 26.0], [277.058197, 37.0], [404.954987, 27.0], [470.129791, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 40.1196 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:11023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350622", "EXTRACTSCAN": "29083", "SCANS": "29083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0970-9701000000-cf7c2227c0695524235f"}, "peaks": [[51.1203, 153.0], [52.573101, 121.0], [52.973801, 122.0], [54.698399, 152.0], [55.250301, 134.0], [56.268501, 132.0], [57.121899, 140.0], [57.839001, 156.0], [59.013, 675.0], [62.275902, 133.0], [64.369598, 138.0], [64.574501, 152.0], [65.922501, 128.0], [68.126503, 139.0], [68.9179, 147.0], [70.578903, 162.0], [71.0131, 478.0], [77.813904, 156.0], [83.050102, 139.0], [85.478996, 144.0], [85.9851, 152.0], [88.115196, 148.0], [88.459198, 150.0], [89.023903, 999.0], [90.545502, 163.0], [96.292397, 141.0], [97.1521, 146.0], [101.023804, 350.0], [112.985497, 967.0], [113.0243, 303.0], [114.640602, 135.0], [116.164703, 154.0], [119.034798, 514.0], [121.029701, 277.0], [122.009102, 166.0], [137.811203, 164.0], [141.853699, 164.0], [142.199707, 175.0], [143.792999, 174.0], [169.014008, 298.0], [179.056396, 156.0], [189.091705, 227.0], [190.968994, 199.0], [205.087006, 226.0], [223.133408, 179.0], [311.130188, 195.0], [379.908813, 189.0], [385.596008, 212.0], [393.357605, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 304.1316 Da; putative annotation: N/A; putative formula: C12H17N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_075:scan:3404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350623", "EXTRACTSCAN": "29084", "SCANS": "29084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000000-3260afaabf018af8e473"}, "peaks": [[51.883301, 124.0], [55.031502, 141.0], [57.0336, 552.0], [59.012901, 999.0], [71.012901, 184.0], [71.0495, 198.0], [72.992401, 405.0], [73.028297, 510.0], [80.915604, 162.0], [83.049301, 249.0], [85.028503, 252.0], [87.007401, 755.0], [87.0439, 231.0], [89.204498, 148.0], [95.049103, 173.0], [97.028297, 256.0], [97.064301, 181.0], [99.044296, 245.0], [109.064598, 280.0], [111.043404, 268.0], [113.0606, 247.0], [115.003799, 153.0], [115.040901, 180.0], [116.927002, 325.0], [123.080902, 209.0], [125.022903, 166.0], [125.059998, 298.0], [126.902901, 246.0], [135.080704, 187.0], [137.0961, 199.0], [139.076294, 221.0], [149.059494, 186.0], [153.052704, 186.0], [291.593811, 146.0], [393.200806, 209.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 356.1966 Da; putative annotation: N/A; putative formula: C26H28O-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1944", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350624", "EXTRACTSCAN": "29085", "SCANS": "29085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gc0-9603620000-4e9f62ad9eac8de21e9c"}, "peaks": [[52.355701, 36.0], [52.428398, 34.0], [58.049599, 35.0], [59.0131, 438.0], [71.013298, 229.0], [71.638496, 41.0], [72.374397, 42.0], [73.0289, 145.0], [76.013496, 43.0], [82.163399, 37.0], [83.013, 68.0], [85.028999, 168.0], [89.023903, 241.0], [92.8461, 41.0], [98.635201, 44.0], [99.008698, 59.0], [101.0242, 621.0], [111.375801, 49.0], [113.024498, 258.0], [113.8237, 47.0], [157.828506, 56.0], [161.045395, 127.0], [179.056396, 95.0], [216.871597, 43.0], [224.611801, 47.0], [319.212494, 603.0], [443.829895, 63.0], [481.264801, 999.0], [497.223785, 226.0], [517.240479, 436.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 259.1501 Da; putative annotation: N/A; putative formula: C15H21N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:10702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350625", "EXTRACTSCAN": "29086", "SCANS": "29086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-2930000000-71b397c6865c6a3d4615"}, "peaks": [[51.077702, 13.0], [52.402302, 13.0], [57.033798, 17.0], [59.013199, 158.0], [63.789101, 16.0], [69.923798, 15.0], [71.013298, 111.0], [73.028999, 142.0], [73.175201, 16.0], [73.468002, 18.0], [77.455803, 19.0], [83.013397, 21.0], [85.028999, 38.0], [89.024101, 62.0], [91.9132, 34.0], [97.029404, 134.0], [101.0243, 522.0], [102.027603, 44.0], [113.024498, 132.0], [115.040001, 51.0], [117.9674, 17.0], [119.035004, 118.0], [125.0242, 33.0], [127.436401, 16.0], [135.045395, 21.0], [143.035004, 198.0], [143.0401, 20.0], [144.038605, 39.0], [165.128494, 392.0], [165.134903, 31.0], [166.131897, 110.0], [166.746597, 22.0], [183.139099, 999.0], [184.142303, 261.0], [187.039597, 19.0], [191.056595, 41.0], [191.550903, 20.0], [193.700607, 17.0], [197.155197, 26.0], [209.118301, 45.0], [227.119797, 17.0], [227.128998, 878.0], [228.132294, 270.0], [229.134796, 20.0], [270.015594, 21.0], [332.355988, 19.0], [417.273804, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-hydroxyphenylacetic acid CollisionEnergy:102040 (delta mass: 27.994 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:3485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350626", "EXTRACTSCAN": "29087", "SCANS": "29087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-2900000000-a8869632df7e6d6d9483"}, "peaks": [[71.012299, 378.0], [72.116898, 46.0], [72.991699, 49.0], [75.225403, 47.0], [79.9561, 58.0], [80.963799, 340.0], [85.028603, 66.0], [89.023201, 204.0], [93.032997, 127.0], [101.022797, 61.0], [107.048798, 999.0], [108.020599, 239.0], [120.052002, 59.0], [120.132698, 54.0], [121.028702, 176.0], [135.008499, 51.0], [135.044098, 528.0], [135.064697, 66.0], [135.080307, 790.0], [135.089493, 71.0], [136.954102, 52.0], [141.018295, 100.0], [151.039093, 126.0], [154.173996, 70.0], [178.815201, 165.0], [178.998901, 259.0], [179.034195, 609.0], [179.070999, 162.0], [179.470001, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RHAMNOSE (delta mass: 214.1723 Da; putative annotation: N/A; putative formula: C16H22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:4203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350627", "EXTRACTSCAN": "29088", "SCANS": "29088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06w9-9633000000-37fd48ca77a5f2202ca4"}, "peaks": [[57.033401, 137.0], [58.0051, 58.0], [59.012798, 888.0], [69.0336, 201.0], [71.012703, 133.0], [72.991997, 42.0], [73.028397, 273.0], [81.033501, 45.0], [83.049103, 396.0], [85.028397, 343.0], [85.064697, 169.0], [94.923698, 68.0], [95.049004, 82.0], [97.028099, 44.0], [97.064903, 246.0], [99.043999, 65.0], [101.060303, 65.0], [107.085403, 63.0], [109.064796, 66.0], [111.044601, 67.0], [113.050598, 50.0], [113.0597, 859.0], [121.064697, 42.0], [121.100998, 101.0], [127.075302, 57.0], [135.080505, 48.0], [135.116699, 135.0], [137.095703, 127.0], [141.055099, 255.0], [147.080902, 41.0], [149.132202, 46.0], [161.132294, 45.0], [163.075195, 40.0], [165.091095, 74.0], [181.086105, 130.0], [189.164505, 164.0], [217.159302, 62.0], [221.555405, 65.0], [221.578705, 67.0], [231.174698, 70.0], [233.154602, 551.0], [247.170105, 42.0], [257.153687, 64.0], [261.150299, 62.0], [263.163788, 62.0], [275.165497, 156.0], [291.160095, 79.0], [333.208588, 49.0], [353.924713, 41.0], [377.236694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 513.4745 Da; putative annotation: N/A; putative formula: C31H63NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.499000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep1:scan:3418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350628", "EXTRACTSCAN": "29089", "SCANS": "29089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400005000-fedde25cd3551f78bd0a"}, "peaks": [[55.450699, 31.0], [57.032902, 62.0], [57.205799, 32.0], [59.012199, 185.0], [61.9869, 25.0], [71.012299, 394.0], [72.991402, 110.0], [73.028999, 28.0], [75.007202, 122.0], [82.461304, 27.0], [85.027901, 330.0], [87.007202, 151.0], [89.022598, 130.0], [89.091904, 26.0], [91.807899, 61.0], [99.007103, 45.0], [99.107498, 30.0], [113.022903, 584.0], [117.018204, 45.0], [126.236504, 29.0], [128.207306, 32.0], [135.920502, 33.0], [175.023102, 40.0], [180.376297, 31.0], [182.261093, 30.0], [183.174805, 69.0], [201.110901, 32.0], [202.096207, 32.0], [242.9841, 32.0], [254.212402, 65.0], [316.983307, 31.0], [343.909607, 30.0], [494.458405, 51.0], [512.463623, 73.0], [688.498901, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 58.8762 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.932000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350629", "EXTRACTSCAN": "29090", "SCANS": "29090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9860000000-9729e81e9ff9c1e81a82"}, "peaks": [[50.187302, 119.0], [53.881001, 106.0], [56.281101, 116.0], [56.9319, 102.0], [57.721901, 91.0], [59.013699, 879.0], [67.372902, 104.0], [71.013802, 472.0], [72.993103, 220.0], [73.029503, 435.0], [75.008499, 95.0], [77.550797, 97.0], [85.029503, 257.0], [87.008698, 290.0], [89.024498, 695.0], [90.991402, 237.0], [91.040001, 614.0], [96.960197, 585.0], [101.024399, 729.0], [113.024597, 322.0], [119.034698, 155.0], [126.0923, 154.0], [147.030106, 114.0], [150.017197, 320.0], [156.947601, 98.0], [161.045303, 109.0], [165.077301, 112.0], [188.939301, 839.0], [189.028, 280.0], [190.009995, 627.0], [193.073593, 164.0], [193.0979, 120.0], [194.118195, 270.0], [197.006699, 106.0], [199.010193, 634.0], [206.949997, 313.0], [207.039001, 349.0], [216.326202, 156.0], [223.095093, 103.0], [236.869904, 357.0], [237.098206, 199.0], [237.124298, 999.0], [237.871506, 788.0], [237.932602, 136.0], [238.108505, 415.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 374.2126 Da; putative annotation: N/A; putative formula: C19H34O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350630", "EXTRACTSCAN": "29091", "SCANS": "29091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-3104090300-5df1596694ae8ead977a"}, "peaks": [[51.705002, 23.0], [55.894199, 22.0], [56.149399, 23.0], [56.5872, 48.0], [59.014099, 266.0], [59.473801, 45.0], [61.676601, 30.0], [70.059097, 21.0], [71.014198, 158.0], [79.481003, 48.0], [85.029701, 27.0], [89.025002, 210.0], [99.607201, 31.0], [101.025101, 202.0], [113.025101, 94.0], [119.035698, 84.0], [195.104507, 31.0], [207.102402, 54.0], [305.143799, 37.0], [329.213409, 466.0], [331.227203, 225.0], [347.224609, 370.0], [373.202789, 51.0], [491.259003, 31.0], [509.27829, 939.0], [509.430786, 14.0], [517.244873, 84.0], [535.257324, 866.0], [535.4198, 21.0], [537.271118, 36.0], [553.269409, 375.0], [714.995483, 36.0], [715.32251, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 5'-phosphosulfate (delta mass: 132.0605 Da; putative annotation: N/A; putative formula: C6H12OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF7-09102018-3:scan:346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350631", "EXTRACTSCAN": "29092", "SCANS": "29092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-6779220000-744b531908c4a5d437c2"}, "peaks": [[78.956497, 607.0], [81.227997, 196.0], [83.514999, 196.0], [96.976898, 392.0], [134.061905, 196.0], [137.489899, 196.0], [158.931396, 607.0], [174.980499, 196.0], [176.928101, 196.0], [192.984299, 196.0], [211.003098, 392.0], [212.937195, 196.0], [219.680695, 196.0], [226.287201, 196.0], [230.940308, 196.0], [272.949585, 196.0], [297.888214, 196.0], [328.028107, 196.0], [345.836487, 196.0], [346.065002, 999.0], [348.66449, 196.0], [350.670685, 196.0], [353.202606, 196.0], [408.026886, 196.0], [426.006195, 196.0], [470.068115, 196.0], [558.076172, 607.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxynojirimycin (delta mass: 114.0319 Da; putative annotation: N/A; putative formula: C5H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:1495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350632", "EXTRACTSCAN": "29093", "SCANS": "29093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-9080000000-3625eb96574a8a4dffa1"}, "peaks": [[59.012501, 70.0], [69.0644, 124.0], [69.068497, 382.0], [69.5373, 57.0], [72.044296, 54.0], [73.028198, 107.0], [96.0448, 63.0], [96.080704, 61.0], [96.7771, 160.0], [98.023598, 999.0], [99.0075, 85.0], [114.054802, 58.0], [139.436096, 53.0], [144.065506, 101.0], [200.092499, 104.0], [226.071793, 812.0], [244.082108, 740.0], [260.974396, 54.0], [276.108398, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 23.9981 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "150.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B5_Hilic_neg:scan:8163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350633", "EXTRACTSCAN": "29094", "SCANS": "29094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9600000000-febb383a3dc7b94ac53b"}, "peaks": [[64.001503, 402.0], [65.014198, 810.0], [65.998398, 729.0], [67.0299, 999.0], [68.012901, 651.0], [79.026802, 447.0], [79.9506, 128.0], [79.959099, 193.0], [80.961304, 65.0], [81.045303, 258.0], [82.020203, 455.0], [93.010696, 208.0], [95.020798, 140.0], [108.016403, 149.0], [109.038399, 450.0], [120.020401, 79.0], [121.937698, 713.0], [122.036903, 159.0], [123.019501, 955.0], [149.996094, 176.0], [150.014099, 264.0], [150.028107, 615.0], [150.069199, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 136.0578 Da; putative annotation: N/A; putative formula: C2H8N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096841_n:scan:1000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350634", "EXTRACTSCAN": "29095", "SCANS": "29095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-6890100000-cfa69a7383fd75b9f3ca"}, "peaks": [[57.956902, 58.0], [59.012299, 378.0], [71.012199, 170.0], [78.957199, 51.0], [89.022797, 200.0], [96.4002, 51.0], [99.043503, 123.0], [101.022797, 134.0], [101.734901, 54.0], [112.259804, 51.0], [112.504501, 63.0], [113.023003, 112.0], [114.5681, 55.0], [119.033798, 120.0], [137.022995, 89.0], [147.601501, 61.0], [153.054199, 76.0], [166.509995, 61.0], [167.033707, 114.0], [176.900803, 52.0], [195.065796, 65.0], [197.044907, 287.0], [207.138306, 408.0], [223.187195, 56.0], [251.128601, 999.0], [431.191193, 165.0], [580.300171, 66.0], [611.249512, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 130.0279 Da; putative annotation: D-(-)-Citramalic acid; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350635", "EXTRACTSCAN": "29096", "SCANS": "29096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9210000000-247f0ed660ee115b731e"}, "peaks": [[56.602402, 11.0], [57.033401, 13.0], [59.012402, 254.0], [68.926804, 12.0], [71.012604, 32.0], [71.469902, 12.0], [74.989502, 26.0], [76.534798, 15.0], [79.956398, 20.0], [80.963997, 153.0], [85.028503, 73.0], [87.007599, 999.0], [87.013, 25.0], [88.038902, 17.0], [89.0233, 143.0], [96.958504, 15.0], [99.043297, 48.0], [100.039803, 13.0], [101.023499, 32.0], [111.0438, 19.0], [113.023102, 23.0], [115.0383, 23.0], [125.113998, 14.0], [127.039299, 19.0], [130.088898, 16.0], [130.982803, 21.0], [131.033997, 17.0], [141.054398, 26.0], [141.065506, 15.0], [144.064896, 84.0], [145.048996, 50.0], [145.068893, 18.0], [150.952499, 20.0], [156.048904, 14.0], [158.977295, 24.0], [178.949005, 69.0], [213.024002, 83.0], [217.401505, 17.0], [222.966202, 12.0], [233.066803, 97.0], [251.078995, 29.0], [293.090912, 23.0], [293.2146, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 814.4003 Da; putative annotation: N/A; putative formula: C41H58N4O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.456000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350636", "EXTRACTSCAN": "29097", "SCANS": "29097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3510001109-28c76ae71eb97ab54082"}, "peaks": [[71.012604, 122.0], [73.028099, 29.0], [89.023102, 203.0], [101.023102, 229.0], [111.0075, 15.0], [113.023003, 84.0], [119.033798, 114.0], [125.023499, 29.0], [131.033798, 26.0], [143.033997, 44.0], [161.044601, 70.0], [179.055298, 53.0], [200.607605, 16.0], [206.042099, 16.0], [221.065399, 31.0], [245.065994, 42.0], [252.226898, 16.0], [263.077515, 61.0], [303.227112, 17.0], [325.934509, 15.0], [410.357208, 17.0], [579.307617, 17.0], [605.333984, 84.0], [623.34021, 27.0], [767.392212, 35.0], [785.397583, 106.0], [947.449829, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 622.3735 Da; putative annotation: N/A; putative formula: C35H50N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.419000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350637", "EXTRACTSCAN": "29098", "SCANS": "29098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6650010900-d02d360a689ff5648de7"}, "peaks": [[55.249599, 137.0], [59.012501, 201.0], [71.012398, 268.0], [89.022797, 213.0], [96.269203, 133.0], [101.022903, 143.0], [113.022797, 145.0], [114.8675, 138.0], [149.044403, 189.0], [151.517899, 196.0], [176.972595, 143.0], [208.749298, 144.0], [212.590805, 141.0], [232.799606, 149.0], [276.124695, 160.0], [282.079193, 143.0], [575.35907, 161.0], [707.405823, 163.0], [716.848022, 142.0], [725.411926, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 356.0886 Da; putative annotation: N/A; putative formula: C13H17N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "715.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350638", "EXTRACTSCAN": "29099", "SCANS": "29099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0900000000-b497181a2369b5f0f72e"}, "peaks": [[72.9916, 75.0], [75.217796, 19.0], [80.272301, 20.0], [87.131699, 22.0], [91.7967, 24.0], [91.801598, 44.0], [102.654099, 19.0], [109.028198, 49.0], [116.927002, 58.0], [117.032501, 26.0], [121.028099, 24.0], [121.711601, 20.0], [123.043404, 111.0], [133.028305, 177.0], [134.035904, 39.0], [135.033203, 28.0], [135.043793, 999.0], [136.047394, 56.0], [137.023407, 41.0], [147.007004, 29.0], [147.043594, 35.0], [149.022995, 35.0], [151.0392, 35.0], [160.015701, 21.0], [161.009705, 24.0], [161.0233, 546.0], [162.540298, 22.0], [177.019104, 33.0], [178.026398, 41.0], [179.033997, 953.0], [179.057404, 29.0], [180.037506, 43.0], [181.650208, 20.0], [181.8479, 19.0], [193.049606, 129.0], [193.065399, 37.0], [197.044495, 77.0], [205.994003, 19.0], [211.060699, 38.0], [236.586105, 21.0], [237.056, 99.0], [267.065887, 55.0], [285.041107, 22.0], [309.04071, 59.0], [311.053314, 43.0], [373.092102, 57.0], [408.54129, 21.0], [502.821503, 19.0], [503.098907, 25.0], [554.696106, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 843.6093 Da; putative annotation: N/A; putative formula: C47H81N5O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1184.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample14_1332_Pellet_1LNEG:scan:6292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350639", "EXTRACTSCAN": "29100", "SCANS": "29100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-3930054000-61b7b02d81abf232d2e7"}, "peaks": [[85.028603, 120.0], [89.023499, 306.0], [97.028198, 124.0], [101.023399, 504.0], [105.067802, 55.0], [113.0233, 328.0], [119.033798, 316.0], [125.023399, 105.0], [131.034103, 80.0], [141.655701, 70.0], [143.0336, 99.0], [161.044907, 162.0], [171.028793, 59.0], [179.055603, 130.0], [221.066696, 79.0], [237.222305, 133.0], [254.130798, 55.0], [254.248093, 59.0], [267.211487, 57.0], [280.263489, 284.0], [304.610809, 60.0], [367.126801, 75.0], [517.676514, 69.0], [536.505493, 999.0], [698.559387, 962.0], [860.609985, 188.0], [1006.666626, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 88.0883 Da; putative annotation: N/A; putative formula: CH8N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2039_neg:scan:3875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350640", "EXTRACTSCAN": "29101", "SCANS": "29101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-2930000000-bc8cb7a29758e6f15b02"}, "peaks": [[57.0341, 126.0], [59.013302, 150.0], [68.995399, 201.0], [71.049698, 51.0], [72.992699, 59.0], [73.029099, 50.0], [80.964897, 53.0], [83.050003, 107.0], [85.029297, 65.0], [87.008598, 181.0], [95.050102, 125.0], [99.044899, 90.0], [109.029297, 91.0], [109.065697, 107.0], [111.044899, 83.0], [113.0243, 49.0], [121.065903, 46.0], [123.044899, 78.0], [123.081398, 56.0], [125.060699, 63.0], [125.097099, 47.0], [127.076302, 167.0], [127.087601, 267.0], [128.071503, 74.0], [135.081497, 200.0], [137.060501, 90.0], [138.068298, 49.0], [139.0401, 46.0], [139.076508, 138.0], [153.019394, 129.0], [153.055695, 59.0], [153.091904, 999.0], [161.097, 61.0], [169.087006, 51.0], [171.077393, 575.0], [179.071503, 139.0], [179.107605, 246.0], [181.086807, 85.0], [195.102295, 90.0], [197.027603, 115.0], [197.081696, 622.0], [197.118195, 193.0], [199.097397, 103.0], [223.060806, 54.0], [223.097397, 71.0], [240.9991, 46.0], [241.017303, 251.0], [241.069504, 375.0], [241.082397, 126.0], [241.108002, 790.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spiro[indoline-3,2'-[1,3]oxathiolan]-2-one (delta mass: 195.1016 Da; putative annotation: N/A; putative formula: C9H13N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EON-Brachy-1-433-4-R_IR02__014:scan:4629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350641", "EXTRACTSCAN": "29102", "SCANS": "29102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6429000000-b599451fdaa9a880d5a4"}, "peaks": [[58.029499, 85.0], [59.012402, 129.0], [60.773102, 88.0], [61.856499, 91.0], [69.157097, 95.0], [89.022797, 265.0], [95.172302, 101.0], [105.602303, 107.0], [143.854095, 96.0], [151.031601, 100.0], [154.035202, 104.0], [186.830795, 108.0], [206.026596, 123.0], [240.314102, 104.0], [242.170197, 106.0], [341.108307, 999.0], [358.428802, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 256.2192 Da; putative annotation: N/A; putative formula: C19H28)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP2015_1:scan:3037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350642", "EXTRACTSCAN": "29103", "SCANS": "29103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9000000000-5cfc005e1f3415634db8"}, "peaks": [[52.929699, 100.0], [55.0187, 265.0], [57.034401, 162.0], [59.013802, 142.0], [66.309502, 101.0], [71.013901, 541.0], [72.993401, 185.0], [75.009102, 999.0], [75.421799, 92.0], [77.045403, 114.0], [85.0299, 196.0], [90.710403, 101.0], [135.187195, 106.0], [255.211807, 112.0], [433.769501, 146.0], [446.431488, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 73.7843 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:PB1_neg_2:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350643", "EXTRACTSCAN": "29104", "SCANS": "29104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9830000000-764ac4df679042f5f3c3"}, "peaks": [[59.012901, 383.0], [66.384102, 87.0], [71.013, 133.0], [85.028603, 144.0], [87.007797, 310.0], [89.0233, 451.0], [96.959099, 262.0], [99.007698, 166.0], [110.9748, 361.0], [113.023003, 128.0], [130.999802, 92.0], [131.035095, 132.0], [176.836594, 999.0], [184.0177, 98.0], [222.842606, 827.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 59.0255 Da; putative annotation: N/A; putative formula: C2H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_MOCK_0HRS_3_Lipid_022_NEG_23Nov16_Precious_HSS-T3_A924:scan:7356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350644", "EXTRACTSCAN": "29105", "SCANS": "29105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0490000000-114e18caad5e2693c6f9"}, "peaks": [[62.165298, 29.0], [72.000999, 57.0], [75.166298, 72.0], [91.122597, 35.0], [98.185699, 58.0], [113.002197, 31.0], [122.136703, 31.0], [128.115906, 101.0], [130.451401, 31.0], [152.350601, 36.0], [154.021301, 77.0], [156.923904, 168.0], [158.260406, 35.0], [159.238907, 45.0], [160.313507, 74.0], [164.171402, 51.0], [166.339005, 44.0], [168.027603, 84.0], [170.130905, 259.0], [172.217896, 30.0], [174.003906, 51.0], [180.238098, 29.0], [182.302307, 92.0], [184.234695, 158.0], [186.4198, 34.0], [187.093307, 59.0], [188.274506, 63.0], [190.192993, 110.0], [196.148697, 51.0], [198.177902, 44.0], [200.254196, 134.0], [200.996994, 111.0], [202.231094, 55.0], [210.208801, 49.0], [212.1604, 685.0], [213.120102, 191.0], [214.141495, 568.0], [215.231903, 46.0], [217.070602, 43.0], [218.171402, 98.0], [226.191193, 36.0], [228.140701, 999.0], [229.374207, 134.0], [230.258408, 62.0], [231.117294, 67.0], [236.227798, 57.0], [237.762695, 28.0], [245.271301, 183.0], [254.217804, 391.0], [255.387405, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of fructose 6-phosphate - 30.0 eV (delta mass: 173.9831 Da; putative annotation: N/A; putative formula: C4H3N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:5315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350645", "EXTRACTSCAN": "29106", "SCANS": "29106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003s-7931600000-315159b7838bf4d62f67"}, "peaks": [[51.246799, 20.0], [58.3176, 20.0], [63.124298, 22.0], [71.866501, 20.0], [72.167297, 20.0], [79.956902, 88.0], [80.964798, 24.0], [95.013603, 131.0], [95.952202, 45.0], [96.959999, 971.0], [98.2659, 22.0], [118.941803, 155.0], [123.008797, 202.0], [125.024399, 578.0], [126.962502, 19.0], [138.970703, 195.0], [144.428604, 20.0], [164.986694, 38.0], [168.006607, 56.0], [169.014099, 396.0], [180.979797, 25.0], [198.991898, 40.0], [201.399307, 21.0], [225.007599, 209.0], [227.035904, 23.0], [241.003296, 79.0], [243.0298, 26.0], [255.029602, 91.0], [271.024292, 209.0], [300.028107, 134.0], [301.035095, 43.0], [368.441406, 23.0], [389.016602, 27.0], [433.005798, 999.0], [433.0755, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 156.0787 Da; putative annotation: N/A; putative formula: C8H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350646", "EXTRACTSCAN": "29107", "SCANS": "29107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-8923000000-1f16acc21168b1e7e108"}, "peaks": [[57.033501, 104.0], [59.012699, 285.0], [69.033302, 76.0], [71.012802, 192.0], [72.991997, 234.0], [73.028397, 309.0], [75.007797, 221.0], [83.012802, 255.0], [83.049103, 204.0], [85.028503, 281.0], [87.007698, 143.0], [87.0439, 121.0], [89.023201, 85.0], [95.048698, 69.0], [97.028297, 71.0], [99.044197, 154.0], [101.023399, 208.0], [101.058998, 69.0], [109.028503, 95.0], [109.064796, 82.0], [111.0439, 144.0], [113.023102, 175.0], [113.059799, 131.0], [115.0392, 125.0], [123.043999, 65.0], [123.080704, 403.0], [124.039101, 86.0], [125.059898, 104.0], [127.038803, 86.0], [129.054398, 83.0], [137.059601, 104.0], [138.054596, 71.0], [139.039902, 69.0], [139.075195, 78.0], [141.054504, 117.0], [145.050797, 69.0], [149.058807, 69.0], [159.065506, 197.0], [167.070602, 197.0], [185.081604, 95.0], [199.097, 65.0], [220.201904, 293.0], [231.113907, 64.0], [257.128113, 66.0], [275.099213, 77.0], [275.140106, 170.0], [283.118103, 99.0], [301.128204, 155.0], [319.088715, 137.0], [319.138214, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 576.1465 Da; putative annotation: 1,5-Anhydro-1-(5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-8-yl)-2-O-hexopyranosylhexitol; putative formula: C27H28O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "755.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350647", "EXTRACTSCAN": "29108", "SCANS": "29108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8936010000-1790c31990edd4bed352"}, "peaks": [[59.012402, 624.0], [68.313103, 114.0], [71.012299, 622.0], [78.067398, 128.0], [85.027901, 272.0], [89.023003, 842.0], [91.798203, 745.0], [96.968002, 161.0], [101.023003, 999.0], [102.254997, 169.0], [113.022797, 538.0], [114.447998, 128.0], [115.155602, 137.0], [116.927299, 267.0], [119.033203, 416.0], [123.044197, 203.0], [135.044098, 225.0], [136.773605, 157.0], [137.023407, 356.0], [179.033401, 172.0], [179.055099, 173.0], [221.066299, 340.0], [296.068787, 780.0], [297.075714, 323.0], [300.4216, 133.0], [311.053101, 161.0], [323.054688, 177.0], [325.071594, 333.0], [353.066986, 855.0], [354.071899, 217.0], [365.062592, 180.0], [383.077606, 647.0], [395.076385, 154.0], [425.086212, 173.0], [515.118713, 466.0], [545.12793, 241.0], [635.153198, 255.0], [690.922729, 152.0], [736.880188, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "107.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_WT1_NEG:scan:4063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350648", "EXTRACTSCAN": "29109", "SCANS": "29109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9000000000-4e38c6caf88ddae37628"}, "peaks": [[58.0056, 84.0], [59.013401, 999.0], [71.013603, 50.0], [72.992897, 77.0], [89.024597, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 472.3056 Da; putative annotation: N/A; putative formula: C27H44N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:22855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350649", "EXTRACTSCAN": "29110", "SCANS": "29110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmj-9553101000-8f964a52a44b0e53fff0"}, "peaks": [[52.506199, 39.0], [56.060699, 38.0], [57.034698, 474.0], [59.014, 392.0], [60.019798, 39.0], [71.013901, 216.0], [85.029701, 259.0], [87.009102, 126.0], [89.024696, 195.0], [97.075203, 40.0], [101.024902, 161.0], [101.864799, 36.0], [113.024696, 69.0], [119.0355, 84.0], [120.996803, 401.0], [125.024696, 93.0], [129.025604, 36.0], [135.915802, 40.0], [141.0177, 59.0], [154.483398, 40.0], [179.056305, 61.0], [235.083206, 113.0], [253.093903, 62.0], [253.218094, 999.0], [397.13681, 737.0], [415.145996, 284.0], [631.554382, 40.0], [648.41803, 41.0], [651.289429, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 370.1621 Da; putative annotation: N/A; putative formula: C18H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097001_n:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350650", "EXTRACTSCAN": "29111", "SCANS": "29111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4966000000-a64d5df95853f7fa6498"}, "peaks": [[59.009602, 12.0], [59.012402, 197.0], [71.012299, 84.0], [73.028, 83.0], [75.007202, 58.0], [78.957397, 11.0], [85.028198, 46.0], [87.007301, 23.0], [89.023003, 146.0], [101.023003, 199.0], [103.038696, 74.0], [113.023102, 22.0], [115.038597, 50.0], [119.033501, 37.0], [125.022797, 15.0], [127.038399, 16.0], [131.033798, 64.0], [139.039093, 12.0], [143.033905, 76.0], [145.0495, 22.0], [149.044495, 24.0], [153.054596, 19.0], [163.060303, 148.0], [163.112, 34.0], [167.033493, 14.0], [175.039093, 16.0], [180.042694, 23.0], [181.048996, 11.0], [181.122498, 445.0], [189.055099, 18.0], [190.062897, 77.0], [191.070908, 14.0], [193.050598, 30.0], [194.058105, 23.0], [205.071198, 92.0], [205.087006, 100.0], [207.066406, 30.0], [207.103394, 16.0], [208.0737, 192.0], [221.080795, 12.0], [222.088898, 44.0], [223.097702, 17.0], [225.1129, 570.0], [344.129211, 23.0], [359.150513, 999.0], [389.164612, 16.0], [419.175995, 12.0], [477.138092, 17.0], [505.264709, 13.0], [551.230286, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350651", "EXTRACTSCAN": "29112", "SCANS": "29112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9660000000-c01f38e34cfa3cc8cc03"}, "peaks": [[57.033699, 77.0], [59.012798, 326.0], [69.033699, 86.0], [71.012802, 203.0], [72.991997, 201.0], [73.028503, 337.0], [75.007698, 177.0], [81.0336, 51.0], [83.012802, 54.0], [83.0494, 122.0], [85.028397, 186.0], [87.007797, 128.0], [87.044296, 125.0], [89.023399, 163.0], [95.049301, 103.0], [97.028801, 104.0], [97.064903, 76.0], [99.007698, 55.0], [99.043999, 148.0], [101.0233, 145.0], [109.065201, 64.0], [111.044197, 149.0], [113.023499, 59.0], [113.060204, 73.0], [115.0392, 117.0], [123.044601, 81.0], [123.0811, 54.0], [125.0233, 80.0], [125.059998, 107.0], [127.039597, 64.0], [137.060501, 62.0], [137.096695, 52.0], [139.075897, 69.0], [141.055099, 105.0], [145.0504, 64.0], [149.060303, 72.0], [153.054794, 142.0], [157.0504, 89.0], [159.065704, 68.0], [181.0867, 85.0], [183.065704, 54.0], [185.080795, 53.0], [199.0979, 103.0], [201.112396, 116.0], [221.106903, 127.0], [229.072205, 117.0], [243.086594, 181.0], [243.125793, 52.0], [261.097992, 999.0], [261.133392, 335.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 40.0 eV (delta mass: 134.0478 Da; putative annotation: N/A; putative formula: C7H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_106LM_SKWD-24-1-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run181:scan:4157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350652", "EXTRACTSCAN": "29113", "SCANS": "29113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-4922000000-32bb8b9fc4955eb54d23"}, "peaks": [[52.6357, 20.0], [59.013199, 586.0], [71.013603, 61.0], [89.024101, 137.0], [101.024696, 48.0], [108.021698, 25.0], [113.023697, 27.0], [119.034798, 37.0], [121.040703, 999.0], [131.0354, 32.0], [133.495499, 22.0], [149.0457, 60.0], [152.011597, 39.0], [163.802994, 28.0], [179.056305, 50.0], [181.071793, 90.0], [191.056503, 61.0], [213.819702, 29.0], [253.082703, 387.0], [313.113586, 379.0], [313.170288, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 208.2664 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:12866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350653", "EXTRACTSCAN": "29114", "SCANS": "29114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9571000000-b2a64d8ce55f0710eb7c"}, "peaks": [[52.951801, 91.0], [56.468601, 78.0], [59.0131, 186.0], [67.569199, 82.0], [71.013298, 172.0], [72.992599, 120.0], [76.587898, 93.0], [79.082703, 88.0], [79.999298, 104.0], [84.070602, 99.0], [87.614502, 88.0], [89.024101, 380.0], [96.599197, 86.0], [96.969597, 116.0], [101.024399, 104.0], [102.855797, 104.0], [107.033501, 103.0], [113.024399, 145.0], [113.044403, 99.0], [119.074501, 97.0], [122.8088, 113.0], [149.604202, 95.0], [150.622192, 98.0], [154.296997, 105.0], [179.056396, 117.0], [203.682693, 96.0], [224.991302, 107.0], [235.169998, 153.0], [275.201111, 217.0], [293.212311, 999.0], [321.517303, 121.0], [341.109314, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glutathione (reduced) (delta mass: 366.2043 Da; putative annotation: N/A; putative formula: C20H30O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "672.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1L_2NEG2:scan:2248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350654", "EXTRACTSCAN": "29115", "SCANS": "29115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-3950000000-a5377badc4b2f9ca1c2b"}, "peaks": [[58.4244, 75.0], [66.232597, 76.0], [71.107101, 78.0], [74.023697, 311.0], [80.263199, 80.0], [86.023903, 122.0], [99.055702, 274.0], [128.034393, 873.0], [143.045593, 999.0], [146.044907, 110.0], [170.933304, 95.0], [179.045593, 253.0], [210.088303, 386.0], [224.088593, 91.0], [254.079498, 396.0], [272.089508, 633.0], [306.076385, 136.0], [580.480225, 99.0], [660.296326, 96.0], [672.300171, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 84.0284 Da; putative annotation: N/A; putative formula: C3H4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096826_n:scan:1058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350655", "EXTRACTSCAN": "29116", "SCANS": "29116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400410000-9482de9c4aaa4ec0868f"}, "peaks": [[56.079399, 87.0], [59.012299, 507.0], [62.966499, 101.0], [65.666603, 90.0], [71.012299, 284.0], [73.028, 145.0], [85.028099, 183.0], [86.843697, 95.0], [89.022797, 298.0], [96.958603, 733.0], [98.308098, 110.0], [101.023003, 141.0], [113.023102, 144.0], [121.028503, 220.0], [124.444298, 116.0], [153.445206, 105.0], [165.055695, 128.0], [175.097, 390.0], [181.049698, 148.0], [209.047699, 116.0], [309.111603, 138.0], [419.174988, 325.0], [489.177887, 999.0], [551.21228, 493.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spiro[indoline-3,2'-[1,3]oxathiolan]-2-one (delta mass: 35.0647 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_67RZM_BESC-847-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run464:scan:4281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350656", "EXTRACTSCAN": "29117", "SCANS": "29117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-a498a086b749267eadd8"}, "peaks": [[52.763302, 56.0], [59.012901, 79.0], [63.466099, 56.0], [67.067703, 65.0], [69.479202, 69.0], [69.844902, 64.0], [71.0131, 60.0], [78.188904, 68.0], [89.024101, 76.0], [89.397102, 63.0], [101.024101, 109.0], [112.167297, 65.0], [145.377502, 65.0], [181.071701, 999.0], [193.468796, 93.0], [206.024796, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 43.0057 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_SEP_05916_neg:scan:3466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350657", "EXTRACTSCAN": "29118", "SCANS": "29118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0900000000-2bcef956c3a84a9882cf"}, "peaks": [[51.585999, 11.0], [51.666302, 14.0], [55.244801, 11.0], [56.308498, 11.0], [57.075901, 12.0], [58.448002, 12.0], [58.869801, 12.0], [60.4282, 13.0], [61.9706, 12.0], [65.041199, 12.0], [65.042999, 13.0], [65.143898, 12.0], [73.221703, 12.0], [79.464897, 14.0], [99.925903, 21.0], [116.050499, 999.0], [116.054001, 17.0], [117.053497, 13.0], [118.904099, 88.0], [125.097397, 22.0], [143.024902, 18.0], [144.045395, 114.0], [186.905807, 25.0], [186.989197, 13.0], [187.040405, 52.0], [187.051193, 512.0], [187.059402, 15.0], [187.076401, 70.0], [187.088104, 24.0], [187.097397, 174.0], [187.112198, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 1020.389 Da; putative annotation: N/A; putative formula: C55H60N2O17)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1199.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350658", "EXTRACTSCAN": "29119", "SCANS": "29119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y3-5341290000-bc0db9573a08473b6ced"}, "peaks": [[57.4743, 41.0], [59.014099, 377.0], [64.070503, 35.0], [68.649002, 34.0], [71.014198, 329.0], [73.029999, 177.0], [83.014603, 45.0], [85.030098, 69.0], [89.024803, 317.0], [95.014297, 33.0], [101.024803, 312.0], [113.024803, 317.0], [119.035797, 157.0], [143.036499, 39.0], [146.151093, 32.0], [161.046295, 68.0], [179.057495, 86.0], [214.020294, 34.0], [219.762894, 31.0], [228.222397, 33.0], [283.026306, 60.0], [293.005493, 53.0], [293.047089, 999.0], [311.057587, 314.0], [333.042297, 56.0], [413.089203, 710.0], [457.11731, 72.0], [517.267822, 969.0], [535.278381, 513.0], [561.057495, 75.0], [577.159424, 572.0], [577.289429, 282.0], [681.099426, 64.0], [729.206421, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 715.4291 Da; putative annotation: N/A; putative formula: C53H53N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "896.501000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096882_n:scan:1343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350659", "EXTRACTSCAN": "29120", "SCANS": "29120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l02-9600000000-10f9f714076f35b9d0c0"}, "peaks": [[52.539398, 29.0], [59.012402, 999.0], [67.120697, 27.0], [69.033096, 380.0], [71.012299, 360.0], [73.027901, 116.0], [83.012299, 32.0], [85.028, 149.0], [88.811699, 31.0], [89.022903, 515.0], [91.535301, 30.0], [94.337502, 36.0], [95.048798, 924.0], [96.0522, 41.0], [97.624496, 35.0], [101.022903, 604.0], [101.631401, 29.0], [103.038498, 161.0], [113.022903, 220.0], [115.0382, 43.0], [119.0336, 271.0], [121.0644, 455.0], [125.023201, 43.0], [127.050301, 48.0], [127.672897, 35.0], [130.085907, 41.0], [131.033798, 91.0], [143.033707, 141.0], [145.049698, 55.0], [147.080399, 162.0], [156.088806, 37.0], [163.060104, 140.0], [173.095398, 36.0], [192.087204, 36.0], [205.070999, 93.0], [358.208313, 36.0], [411.578003, 38.0], [618.346375, 44.0], [704.435608, 89.0], [850.491882, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 261.9646 Da; putative annotation: N/A; putative formula: C5H2N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:4331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350660", "EXTRACTSCAN": "29121", "SCANS": "29121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gwr-8953100000-3461be104f38f9e8c591"}, "peaks": [[57.0331, 103.0], [59.0126, 455.0], [71.012497, 350.0], [72.991699, 285.0], [73.028, 77.0], [75.007301, 348.0], [79.955902, 168.0], [85.028, 742.0], [87.007401, 164.0], [89.022903, 150.0], [93.033096, 168.0], [95.012497, 175.0], [96.958504, 111.0], [99.007401, 201.0], [101.022903, 82.0], [103.002296, 132.0], [109.027901, 157.0], [113.023003, 983.0], [118.964897, 83.0], [123.043701, 97.0], [133.012695, 88.0], [133.028107, 105.0], [135.0439, 143.0], [137.023102, 201.0], [146.960403, 120.0], [149.023499, 127.0], [151.039001, 611.0], [163.038696, 87.0], [174.955505, 176.0], [175.0233, 175.0], [179.033997, 101.0], [192.077301, 134.0], [193.033997, 108.0], [203.070206, 101.0], [205.0504, 217.0], [230.996399, 999.0], [231.999893, 78.0], [237.134995, 93.0], [245.081207, 105.0], [247.085007, 111.0], [271.097809, 79.0], [289.072296, 381.0], [303.087799, 112.0], [315.087189, 415.0], [353.158112, 145.0], [383.044098, 122.0], [395.044403, 511.0], [396.044312, 123.0], [431.136414, 304.0], [455.073608, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 100.0364 Da; putative annotation: N/A; putative formula: C5H8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350661", "EXTRACTSCAN": "29122", "SCANS": "29122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u3-0900000000-e29cc797bb481f9af025"}, "peaks": [[59.012501, 64.0], [71.012497, 54.0], [72.9916, 13.0], [73.028099, 11.0], [85.028, 25.0], [89.023003, 67.0], [101.023003, 64.0], [113.023003, 42.0], [117.033203, 91.0], [119.033699, 19.0], [132.020096, 24.0], [133.028107, 43.0], [134.035995, 955.0], [135.044098, 84.0], [137.023499, 24.0], [149.059601, 112.0], [160.015396, 463.0], [161.023193, 130.0], [161.0439, 11.0], [173.059998, 10.0], [175.039001, 999.0], [176.046402, 65.0], [177.018494, 19.0], [178.026398, 38.0], [179.0336, 29.0], [191.070404, 90.0], [193.049698, 910.0], [207.065704, 39.0], [220.037003, 14.0], [235.060699, 135.0], [243.066605, 11.0], [265.071106, 19.0], [291.108002, 18.0], [295.081299, 20.0], [408.139801, 21.0], [423.16571, 52.0], [435.127289, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 130.0773 Da; putative annotation: N/A; putative formula: C4H11N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350662", "EXTRACTSCAN": "29123", "SCANS": "29123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-4920000000-13b2bf03277fe5ea94fb"}, "peaks": [[54.6576, 73.0], [59.012501, 776.0], [59.330799, 79.0], [61.987, 692.0], [68.994202, 88.0], [70.146896, 79.0], [71.012497, 589.0], [72.9916, 225.0], [85.028, 385.0], [89.022903, 884.0], [91.7967, 190.0], [91.802101, 215.0], [101.022903, 476.0], [113.023003, 366.0], [119.033501, 217.0], [119.048798, 138.0], [122.036102, 911.0], [123.043198, 108.0], [123.335403, 101.0], [133.027802, 116.0], [134.036102, 271.0], [135.043701, 186.0], [137.023193, 135.0], [138.185104, 95.0], [145.028198, 252.0], [147.080505, 106.0], [150.031006, 999.0], [154.026306, 156.0], [160.015503, 213.0], [161.023193, 922.0], [163.037796, 109.0], [175.039001, 530.0], [176.047104, 185.0], [178.025894, 351.0], [179.033401, 174.0], [191.070602, 339.0], [193.049393, 418.0], [199.557999, 101.0], [203.106293, 664.0], [203.399399, 92.0], [207.066803, 119.0], [216.408798, 91.0], [221.117599, 395.0], [235.061203, 269.0], [263.096313, 100.0], [291.124908, 167.0], [383.170685, 334.0], [386.700287, 90.0], [408.800201, 97.0], [471.185699, 385.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 150.0597 Da; putative annotation: N/A; putative formula: C9H11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:3394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350663", "EXTRACTSCAN": "29124", "SCANS": "29124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022l-2920000000-ecaed53853ee4db0d398"}, "peaks": [[59.014198, 302.0], [61.274399, 25.0], [68.998398, 36.0], [71.014099, 327.0], [73.0298, 129.0], [83.013901, 37.0], [85.029602, 150.0], [87.362602, 27.0], [89.024498, 123.0], [101.0252, 359.0], [113.025101, 173.0], [118.0672, 88.0], [119.036102, 65.0], [124.0774, 903.0], [135.070404, 23.0], [144.046204, 738.0], [144.074905, 45.0], [145.054092, 36.0], [161.045395, 156.0], [162.056793, 999.0], [163.064697, 119.0], [185.070206, 31.0], [217.135605, 42.0], [241.137695, 194.0], [245.132904, 32.0], [259.142212, 27.0], [269.131989, 141.0], [286.948303, 25.0], [287.142212, 696.0], [287.222687, 32.0], [324.585907, 26.0], [330.982513, 171.0], [331.177704, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 631.6729 Da; putative annotation: N/A; putative formula: C42H85N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "890.695000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_B_Nov_m35:scan:2195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350664", "EXTRACTSCAN": "29125", "SCANS": "29125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-9730000010-9355e7d3a1c420773d8f"}, "peaks": [[69.748199, 285.0], [71.0084, 243.0], [78.954803, 999.0], [83.131798, 38.0], [89.021599, 169.0], [92.737099, 34.0], [96.9589, 38.0], [96.968597, 140.0], [99.924896, 88.0], [100.932999, 40.0], [101.023499, 53.0], [113.023201, 56.0], [113.070198, 35.0], [115.9198, 865.0], [116.919899, 49.0], [116.927399, 44.0], [119.033897, 59.0], [127.691101, 34.0], [135.617706, 35.0], [144.922699, 170.0], [152.994904, 180.0], [178.883804, 36.0], [196.893494, 38.0], [241.0112, 145.0], [253.216995, 47.0], [281.248505, 348.0], [282.25, 49.0], [283.264191, 154.0], [284.269287, 52.0], [305.245789, 46.0], [306.250305, 58.0], [307.264496, 46.0], [438.397308, 47.0], [728.565674, 88.0], [844.688782, 79.0], [845.68988, 70.0], [889.57428, 200.0], [890.592712, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 522.3053 Da; putative annotation: N/A; putative formula: C26H42N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.351000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301339_JF_TARA_TREC_SPE_DOM_009_Z00_PPL_1_Neg:scan:3387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350665", "EXTRACTSCAN": "29126", "SCANS": "29126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9551000000-c3f916706762fb3f4c03"}, "peaks": [[59.012798, 340.0], [70.402496, 76.0], [71.012802, 261.0], [73.028503, 123.0], [78.917702, 225.0], [79.9562, 76.0], [80.915604, 254.0], [80.963997, 212.0], [85.028503, 97.0], [87.007599, 144.0], [89.0233, 341.0], [93.525398, 69.0], [96.958702, 159.0], [97.028603, 100.0], [101.0233, 340.0], [104.233597, 70.0], [109.096901, 75.0], [113.023201, 215.0], [119.0336, 127.0], [125.023201, 153.0], [126.9039, 274.0], [131.034103, 77.0], [170.995804, 292.0], [220.919907, 165.0], [220.945007, 286.0], [227.201797, 999.0], [229.449707, 77.0], [235.082596, 91.0], [397.137207, 416.0], [415.146912, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 310.1261 Da; putative annotation: N/A; putative formula: C10H10N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301348_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_2_Neg:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350666", "EXTRACTSCAN": "29127", "SCANS": "29127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m80-9600010000-e491cd9ad669618e46ec"}, "peaks": [[57.033699, 240.0], [59.012798, 612.0], [69.033699, 183.0], [71.013, 440.0], [72.992302, 567.0], [73.028702, 409.0], [75.007698, 311.0], [78.918098, 800.0], [78.984596, 181.0], [80.916, 999.0], [81.033401, 207.0], [83.0495, 182.0], [85.028603, 427.0], [86.023499, 171.0], [87.008003, 646.0], [89.023598, 203.0], [95.049103, 229.0], [96.0448, 202.0], [97.028603, 299.0], [99.007797, 286.0], [99.044296, 235.0], [101.023697, 346.0], [107.049301, 215.0], [110.024002, 174.0], [111.007896, 299.0], [111.044403, 234.0], [112.039101, 197.0], [113.023598, 564.0], [113.060402, 163.0], [115.0392, 212.0], [121.065102, 206.0], [122.060501, 164.0], [123.044197, 169.0], [125.023598, 169.0], [127.039001, 262.0], [135.0811, 194.0], [137.059692, 201.0], [138.055206, 283.0], [139.039307, 206.0], [141.055206, 164.0], [149.059097, 222.0], [151.039902, 201.0], [153.055206, 188.0], [175.025696, 170.0], [177.093399, 167.0], [303.144104, 360.0], [459.14859, 282.0], [467.161407, 178.0], [503.131989, 579.0], [503.183807, 466.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 388.2821 Da; putative annotation: N/A; putative formula: C21H40O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:10973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350667", "EXTRACTSCAN": "29128", "SCANS": "29128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9700000000-93a24e82984e194a482e"}, "peaks": [[51.322399, 37.0], [52.8993, 35.0], [52.912399, 38.0], [57.0336, 36.0], [58.017399, 40.0], [58.5807, 33.0], [59.013, 697.0], [65.615898, 46.0], [66.437302, 38.0], [71.0131, 822.0], [72.016403, 49.0], [73.028801, 289.0], [75.937698, 39.0], [76.592697, 40.0], [80.658897, 42.0], [85.0289, 334.0], [89.023903, 504.0], [89.939301, 46.0], [92.653999, 46.0], [95.013496, 71.0], [98.957802, 46.0], [99.0084, 98.0], [100.906998, 42.0], [101.024101, 999.0], [111.008598, 57.0], [112.632599, 47.0], [112.985603, 92.0], [113.0243, 479.0], [116.043503, 42.0], [119.034698, 235.0], [125.0242, 120.0], [129.019196, 48.0], [131.824203, 56.0], [143.107605, 115.0], [147.188705, 48.0], [159.030106, 60.0], [161.045502, 122.0], [165.380798, 43.0], [169.014008, 102.0], [177.752899, 52.0], [184.911301, 48.0], [216.495804, 54.0], [250.951294, 50.0], [269.045898, 85.0], [359.280609, 184.0], [496.537109, 50.0], [521.33197, 256.0], [523.34967, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PLATYPHYLLENONE (delta mass: 149.9433 Da; putative annotation: N/A; putative formula: C3H2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Final:scan:10039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350668", "EXTRACTSCAN": "29129", "SCANS": "29129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6938000000-3a6b93e74faad126d926"}, "peaks": [[52.274101, 19.0], [54.0452, 21.0], [54.910599, 19.0], [57.648899, 16.0], [59.013, 126.0], [59.526001, 18.0], [61.532501, 21.0], [63.542301, 16.0], [64.174797, 18.0], [71.0131, 44.0], [71.308998, 19.0], [76.835403, 22.0], [83.049599, 612.0], [84.053001, 138.0], [87.169197, 19.0], [89.023903, 99.0], [90.027199, 26.0], [90.960503, 19.0], [91.912498, 48.0], [91.9151, 35.0], [93.034103, 37.0], [94.832497, 21.0], [108.135696, 24.0], [112.985397, 27.0], [121.029198, 34.0], [144.3535, 25.0], [151.003403, 135.0], [169.014206, 51.0], [174.254303, 19.0], [174.955902, 146.0], [178.998505, 94.0], [189.091904, 653.0], [189.100098, 47.0], [190.0952, 632.0], [191.098297, 65.0], [255.029907, 80.0], [262.288513, 21.0], [271.024902, 122.0], [272.029388, 37.0], [273.041199, 24.0], [295.134186, 99.0], [296.137207, 321.0], [297.139709, 58.0], [300.027313, 999.0], [300.999207, 61.0], [301.03479, 613.0], [302.038513, 107.0], [354.203613, 26.0], [445.167694, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 15.995 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093755:ATTRITUBE_WP:scan:988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350669", "EXTRACTSCAN": "29130", "SCANS": "29130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9800000000-b7ab446de8f9d6459ad9"}, "peaks": [[55.0187, 34.0], [59.013802, 461.0], [61.9884, 370.0], [63.108898, 29.0], [63.703899, 28.0], [64.9869, 27.0], [65.116501, 34.0], [65.998299, 48.0], [66.062798, 32.0], [66.811996, 30.0], [69.202904, 278.0], [71.013901, 577.0], [72.992897, 56.0], [73.029297, 71.0], [75.008598, 54.0], [82.608597, 41.0], [83.014099, 35.0], [85.029503, 111.0], [87.008202, 34.0], [87.925301, 122.0], [89.0242, 341.0], [90.998001, 269.0], [92.919998, 107.0], [94.029701, 44.0], [101.024498, 262.0], [102.932602, 38.0], [102.946999, 30.0], [103.920197, 150.0], [104.927902, 999.0], [106.935303, 42.0], [113.024101, 50.0], [113.577797, 32.0], [119.035202, 61.0], [119.0495, 42.0], [122.894096, 195.0], [123.045197, 204.0], [129.919098, 32.0], [133.029495, 113.0], [134.9879, 317.0], [135.0448, 68.0], [136.051697, 40.0], [136.908707, 45.0], [151.040207, 127.0], [163.061401, 53.0], [178.743103, 36.0], [178.9198, 92.0], [178.978302, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 697.6603 Da; putative annotation: N/A; putative formula: C44H83N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.706000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350670", "EXTRACTSCAN": "29131", "SCANS": "29131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9800001000-5918b270dddc62b39efe"}, "peaks": [[71.012802, 637.0], [72.992104, 12.0], [73.028503, 40.0], [83.012802, 31.0], [85.028503, 56.0], [87.007896, 48.0], [89.023499, 999.0], [95.013, 35.0], [99.007599, 10.0], [101.023598, 767.0], [113.023804, 355.0], [119.034401, 286.0], [125.023598, 11.0], [131.034607, 46.0], [143.034805, 70.0], [149.045395, 27.0], [152.995193, 11.0], [161.045303, 100.0], [168.042496, 10.0], [179.055893, 60.0], [281.247589, 11.0], [351.327301, 20.0], [352.331787, 16.0], [353.342407, 17.0], [367.357697, 47.0], [392.390106, 31.0], [632.627991, 14.0], [650.647095, 226.0], [798.657471, 18.0], [812.705505, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 256.1468 Da; putative annotation: N/A; putative formula: C10H20N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ157_neg_1:scan:2344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350671", "EXTRACTSCAN": "29132", "SCANS": "29132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9512400000-2ceee71da68403cd1010"}, "peaks": [[57.033699, 337.0], [59.012699, 556.0], [71.012802, 179.0], [71.049004, 126.0], [72.991898, 322.0], [73.028397, 214.0], [75.0075, 125.0], [79.956299, 143.0], [80.915703, 95.0], [80.963997, 108.0], [83.049301, 156.0], [85.028397, 174.0], [87.007599, 390.0], [95.049103, 124.0], [96.959099, 239.0], [97.028503, 102.0], [97.064697, 141.0], [99.007599, 116.0], [99.043503, 149.0], [101.023399, 125.0], [109.064697, 153.0], [111.0438, 152.0], [113.023499, 98.0], [115.039001, 148.0], [116.927399, 287.0], [121.064796, 118.0], [123.0802, 154.0], [125.060303, 131.0], [135.080704, 166.0], [137.059799, 134.0], [137.095901, 121.0], [139.038895, 106.0], [151.075302, 100.0], [163.075607, 103.0], [175.110794, 95.0], [220.691299, 244.0], [255.141296, 98.0], [299.164886, 143.0], [299.200287, 153.0], [317.175293, 112.0], [317.211914, 96.0], [325.181213, 126.0], [343.191803, 202.0], [361.2005, 203.0], [387.222809, 136.0], [405.18869, 301.0], [431.166199, 105.0], [431.216187, 138.0], [449.169708, 313.0], [493.207214, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 279.2315 Da; putative annotation: N/A; putative formula: C16H29N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_136NEG:scan:4296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350672", "EXTRACTSCAN": "29133", "SCANS": "29133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9600800000-02e7a72585a2d312b7b6"}, "peaks": [[63.9627, 64.0], [65.312401, 30.0], [78.986397, 431.0], [82.030403, 241.0], [84.045998, 53.0], [85.030098, 296.0], [95.014297, 132.0], [99.009201, 78.0], [100.041, 170.0], [105.829803, 33.0], [111.102699, 35.0], [113.025299, 487.0], [117.020103, 37.0], [120.097, 32.0], [135.068695, 37.0], [172.716003, 36.0], [175.026001, 103.0], [179.499603, 36.0], [218.160507, 34.0], [223.844299, 34.0], [313.858307, 41.0], [323.199585, 47.0], [408.254211, 999.0], [454.085114, 247.0], [454.261108, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 619.2479 Da; putative annotation: N/A; putative formula: C33H33N9O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "960.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C6_GC6_01_3116:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350673", "EXTRACTSCAN": "29134", "SCANS": "29134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-4932103331-d89fe179774ec570796e"}, "peaks": [[89.023102, 195.0], [99.045403, 999.0], [100.048698, 251.0], [101.024902, 199.0], [113.025597, 392.0], [113.0606, 130.0], [119.034401, 134.0], [125.023399, 121.0], [141.056702, 178.0], [143.033493, 227.0], [161.047394, 347.0], [179.055603, 371.0], [201.076294, 97.0], [203.058807, 76.0], [221.065796, 235.0], [222.072601, 89.0], [245.068207, 132.0], [261.104095, 89.0], [263.074707, 138.0], [303.109894, 80.0], [305.0914, 194.0], [323.099396, 159.0], [324.10199, 80.0], [345.118988, 93.0], [467.144714, 150.0], [468.147095, 96.0], [485.147705, 172.0], [543.96582, 70.0], [549.190125, 70.0], [568.195007, 84.0], [611.181274, 105.0], [612.197327, 124.0], [629.198975, 143.0], [630.187927, 331.0], [631.212097, 119.0], [647.195618, 79.0], [648.204285, 76.0], [711.236389, 152.0], [712.239502, 153.0], [713.242371, 121.0], [729.250427, 191.0], [730.243591, 190.0], [731.264587, 72.0], [806.983215, 121.0], [811.294617, 227.0], [812.291687, 377.0], [813.305481, 123.0], [830.30188, 84.0], [912.354126, 204.0], [913.344421, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 376.1414 Da; putative annotation: N/A; putative formula: C24H25PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_RE3_01_8377:scan:309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350674", "EXTRACTSCAN": "29135", "SCANS": "29135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ru-0920000000-272b8d9d6d5d703282ef"}, "peaks": [[89.023201, 224.0], [101.058601, 166.0], [113.024002, 118.0], [121.032898, 162.0], [131.035706, 242.0], [137.023102, 183.0], [143.031296, 307.0], [149.061493, 205.0], [161.042603, 285.0], [165.055405, 563.0], [169.059204, 122.0], [177.054794, 99.0], [179.055405, 999.0], [180.057297, 335.0], [183.062607, 94.0], [195.069305, 345.0], [255.090607, 758.0], [285.093109, 156.0], [297.100586, 74.0], [357.104309, 112.0], [375.133911, 157.0], [484.874695, 138.0], [493.220306, 235.0], [636.039917, 96.0], [682.111023, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 589.2631 Da; putative annotation: N/A; putative formula: C42H31N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.346000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:1295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350675", "EXTRACTSCAN": "29136", "SCANS": "29136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmj-3912000000-d1def182afc11647069b"}, "peaks": [[57.5103, 73.0], [59.012402, 389.0], [67.478401, 88.0], [67.523399, 99.0], [71.012299, 129.0], [89.022903, 410.0], [97.039597, 892.0], [97.787003, 79.0], [100.039001, 999.0], [101.0233, 669.0], [113.0233, 157.0], [117.296898, 85.0], [119.033401, 360.0], [125.034302, 676.0], [131.033798, 327.0], [141.065796, 184.0], [142.0504, 118.0], [149.044296, 212.0], [153.102798, 345.0], [160.059998, 123.0], [165.065903, 391.0], [166.579605, 79.0], [181.098099, 146.0], [195.496399, 78.0], [222.088593, 423.0], [266.117401, 116.0], [279.1474, 537.0], [321.131409, 411.0], [323.172607, 840.0], [397.457886, 89.0], [438.942108, 97.0], [455.1427, 97.0], [588.250183, 135.0], [631.098877, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 280.0855 Da; putative annotation: N/A; putative formula: C9H12N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:3734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350676", "EXTRACTSCAN": "29137", "SCANS": "29137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-3910000000-2e1cf0b142d5bfa80ad1"}, "peaks": [[44.997299, 98.0], [59.014198, 42.0], [61.9828, 42.0], [68.996399, 42.0], [71.016502, 51.0], [85.024597, 98.0], [87.0084, 51.0], [89.021698, 753.0], [91.562897, 42.0], [99.0121, 51.0], [101.016197, 51.0], [112.675499, 42.0], [113.024803, 553.0], [115.106598, 42.0], [116.9702, 51.0], [119.0327, 149.0], [131.036896, 195.0], [141.013901, 42.0], [143.037094, 51.0], [149.038803, 149.0], [153.017899, 42.0], [159.028305, 409.0], [161.046204, 195.0], [163.060593, 42.0], [167.034393, 42.0], [177.037094, 42.0], [178.506104, 51.0], [179.051102, 999.0], [180.566193, 42.0], [181.812897, 42.0], [182.231903, 42.0], [182.894608, 42.0], [191.061401, 42.0], [198.073105, 42.0], [207.049393, 42.0], [214.986496, 51.0], [221.007996, 42.0], [225.058701, 98.0], [230.334793, 42.0], [263.076691, 195.0], [279.072998, 51.0], [281.008514, 98.0], [291.064606, 51.0], [311.094604, 51.0], [320.977905, 51.0], [327.092407, 51.0], [339.095795, 51.0], [412.980713, 51.0], [492.967804, 51.0], [525.144592, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 642.5806 Da; putative annotation: N/A; putative formula: C40H74N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.626000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350677", "EXTRACTSCAN": "29138", "SCANS": "29138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9450000100-6c2714070029e71e6942"}, "peaks": [[59.012798, 784.0], [61.987301, 159.0], [68.994598, 155.0], [71.012802, 571.0], [72.992203, 307.0], [75.007401, 184.0], [83.049103, 314.0], [85.028297, 146.0], [87.007698, 219.0], [87.044098, 270.0], [89.023697, 680.0], [92.977898, 140.0], [99.007401, 153.0], [99.044403, 153.0], [100.663902, 145.0], [101.023499, 384.0], [109.064697, 187.0], [111.044197, 158.0], [112.984398, 167.0], [113.023201, 308.0], [113.827103, 141.0], [119.033997, 193.0], [131.034698, 159.0], [157.232605, 141.0], [161.024002, 226.0], [181.7173, 132.0], [224.384705, 266.0], [227.042297, 152.0], [255.196594, 999.0], [256.200195, 248.0], [271.228912, 225.0], [285.207001, 674.0], [286.211792, 209.0], [388.479401, 167.0], [791.637878, 671.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 184.0737 Da; putative annotation: N/A; putative formula: C9H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350678", "EXTRACTSCAN": "29139", "SCANS": "29139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8509000000-48ecefbcca7bd3f9f4c4"}, "peaks": [[50.9949, 80.0], [56.6068, 98.0], [59.0126, 549.0], [60.282398, 86.0], [71.012497, 444.0], [73.028099, 126.0], [76.195602, 95.0], [85.028, 112.0], [101.023003, 173.0], [113.023102, 149.0], [118.932198, 96.0], [147.028198, 133.0], [151.075394, 190.0], [191.054794, 157.0], [198.847107, 109.0], [306.875, 105.0], [363.131104, 229.0], [375.128998, 271.0], [393.140594, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 848.1998 Da; putative annotation: N/A; putative formula: C42H42O15P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1207.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:5081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350679", "EXTRACTSCAN": "29140", "SCANS": "29140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0900000000-5e824744a97c1b123d6c"}, "peaks": [[91.801102, 23.0], [109.027901, 16.0], [133.028198, 100.0], [134.036499, 32.0], [135.043793, 999.0], [136.047501, 33.0], [151.038803, 26.0], [161.023193, 672.0], [162.027298, 29.0], [177.018204, 43.0], [178.026001, 19.0], [179.021805, 12.0], [179.033798, 586.0], [180.037598, 19.0], [197.044601, 173.0], [237.055298, 21.0], [267.066803, 13.0], [295.061188, 29.0], [309.039886, 28.0], [311.057007, 17.0], [313.072601, 10.0], [327.050598, 25.0], [339.050598, 49.0], [357.061188, 17.0], [359.077209, 93.0], [393.083588, 13.0], [670.094177, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 446.2169 Da; putative annotation: 2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2-hydroxy-4,7,7-trimethyl-5-bicyclo[2.2.1]heptanyl)oxy]oxane-3,4,5-triol; putative formula: C21H34O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096952_n:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350680", "EXTRACTSCAN": "29141", "SCANS": "29141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9610110000-2deb5e74281b1a6729d3"}, "peaks": [[52.702999, 90.0], [59.012501, 700.0], [60.272701, 92.0], [65.211502, 93.0], [71.012398, 832.0], [72.991501, 294.0], [73.028, 330.0], [79.445801, 87.0], [80.580101, 82.0], [85.028099, 574.0], [85.830704, 84.0], [87.007202, 425.0], [89.0233, 526.0], [98.512802, 119.0], [99.007301, 206.0], [101.023003, 758.0], [103.0383, 181.0], [111.044197, 98.0], [112.962997, 93.0], [113.023201, 993.0], [123.043701, 307.0], [125.023201, 224.0], [125.060097, 128.0], [131.033707, 147.0], [141.055298, 131.0], [143.033401, 153.0], [161.0448, 114.0], [181.087006, 109.0], [209.841293, 113.0], [223.0952, 389.0], [235.133301, 115.0], [248.723495, 124.0], [283.40329, 95.0], [332.062195, 113.0], [367.178192, 144.0], [379.1763, 232.0], [467.230499, 139.0], [499.220612, 466.0], [511.218811, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 452.3867 Da; putative annotation: N/A; putative formula: C28H52O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.448000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:2562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350681", "EXTRACTSCAN": "29142", "SCANS": "29142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5391100000-d56851f3c0132df3622c"}, "peaks": [[59.012501, 204.0], [60.946098, 18.0], [64.5849, 19.0], [67.508598, 60.0], [67.512703, 94.0], [71.012398, 96.0], [73.028, 73.0], [83.012398, 40.0], [85.027802, 27.0], [89.022903, 86.0], [91.3069, 18.0], [100.7267, 20.0], [101.022797, 132.0], [103.038498, 91.0], [118.060699, 19.0], [119.663002, 16.0], [126.9039, 26.0], [127.0383, 27.0], [145.110107, 20.0], [163.059906, 45.0], [166.543198, 20.0], [167.244202, 19.0], [197.155304, 20.0], [225.185303, 999.0], [242.011093, 21.0], [243.195999, 133.0], [285.20639, 33.0], [292.972504, 18.0], [323.351807, 20.0], [389.253998, 229.0], [431.266113, 74.0], [451.3797, 50.0], [499.383209, 21.0], [528.531372, 19.0], [600.719788, 22.0], [615.445923, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 70.0412 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P24_NEG:scan:1596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350682", "EXTRACTSCAN": "29143", "SCANS": "29143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9550000000-308403b829adaf329813"}, "peaks": [[59.012402, 607.0], [67.993401, 92.0], [69.033203, 117.0], [71.012497, 112.0], [73.027802, 119.0], [73.614899, 126.0], [75.007401, 362.0], [77.926201, 102.0], [78.958, 137.0], [80.963799, 291.0], [81.032997, 146.0], [82.549202, 106.0], [83.048798, 155.0], [85.064499, 244.0], [97.0644, 141.0], [99.0802, 144.0], [102.117996, 100.0], [111.043503, 125.0], [111.079903, 200.0], [118.751503, 98.0], [119.292397, 125.0], [127.074097, 166.0], [141.054001, 189.0], [157.085693, 297.0], [159.064606, 631.0], [201.076599, 247.0], [219.030396, 141.0], [219.050201, 118.0], [219.088394, 999.0], [219.122299, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 84.0212 Da; putative annotation: N/A; putative formula: C4H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:2194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350683", "EXTRACTSCAN": "29144", "SCANS": "29144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9520000000-643a5d5219451c0e116b"}, "peaks": [[51.208599, 17.0], [57.033699, 81.0], [59.012699, 104.0], [71.013, 83.0], [71.398499, 17.0], [72.992104, 143.0], [73.028503, 30.0], [83.0131, 33.0], [85.028503, 73.0], [87.007599, 81.0], [89.017097, 31.0], [89.018898, 21.0], [89.023399, 999.0], [91.930603, 22.0], [97.028297, 46.0], [98.023499, 19.0], [99.043999, 116.0], [101.023598, 143.0], [101.722397, 26.0], [107.520302, 18.0], [113.023598, 40.0], [114.835701, 19.0], [115.038498, 42.0], [115.920303, 26.0], [116.070602, 25.0], [121.914902, 31.0], [125.378601, 18.0], [129.018204, 29.0], [131.034103, 71.0], [143.034103, 51.0], [145.013504, 72.0], [147.0298, 19.0], [153.053497, 22.0], [160.938004, 27.0], [161.044907, 192.0], [171.029602, 125.0], [171.065903, 23.0], [173.0448, 22.0], [189.018997, 89.0], [189.076096, 30.0], [215.054001, 28.0], [233.065796, 312.0], [233.104904, 37.0], [233.154404, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 812.6921 Da; putative annotation: N/A; putative formula: C51H93N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "993.764000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:25842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350684", "EXTRACTSCAN": "29145", "SCANS": "29145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9400000002-2f138872f2922f54e9d5"}, "peaks": [[59.0121, 51.0], [59.014, 999.0], [59.722099, 29.0], [71.014099, 215.0], [73.029701, 34.0], [76.259102, 29.0], [85.0298, 58.0], [89.024597, 323.0], [101.024696, 113.0], [103.040298, 39.0], [111.268898, 27.0], [119.0354, 56.0], [124.992599, 28.0], [125.0327, 26.0], [127.001801, 46.0], [127.040398, 56.0], [141.017502, 171.0], [145.007202, 26.0], [145.051498, 34.0], [159.772095, 28.0], [163.0616, 83.0], [167.440796, 27.0], [173.889496, 27.0], [283.262512, 29.0], [335.296692, 51.0], [419.316986, 39.0], [769.671509, 98.0], [933.742798, 533.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 721.6582 Da; putative annotation: N/A; putative formula: C45H87NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "882.704000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350685", "EXTRACTSCAN": "29146", "SCANS": "29146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9800000000-7c5aeb89a0c09ea9cea1"}, "peaks": [[71.012802, 679.0], [72.991997, 12.0], [73.028397, 41.0], [83.012901, 32.0], [85.028397, 76.0], [87.007797, 54.0], [89.023499, 999.0], [95.013, 44.0], [101.023598, 853.0], [113.023804, 359.0], [119.034401, 316.0], [125.0233, 10.0], [131.0345, 62.0], [143.034698, 64.0], [149.045303, 30.0], [152.9953, 13.0], [161.045303, 97.0], [179.055405, 51.0], [263.23819, 13.0], [331.262085, 13.0], [365.340607, 11.0], [393.373291, 35.0], [418.406708, 55.0], [656.636719, 30.0], [674.64801, 159.0], [836.671204, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 240.0293 Da; putative annotation: N/A; putative formula: C4H4N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A3_Hilic_neg:scan:3088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350686", "EXTRACTSCAN": "29147", "SCANS": "29147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600000000-4092f65d3059f1f43bb3"}, "peaks": [[61.986301, 20.0], [67.019501, 10.0], [71.013397, 397.0], [73.0308, 35.0], [76.966301, 44.0], [83.012299, 40.0], [85.029099, 100.0], [87.0056, 25.0], [88.748596, 23.0], [89.023903, 999.0], [94.978104, 49.0], [95.011902, 57.0], [97.031502, 16.0], [101.0243, 261.0], [113.025002, 217.0], [118.9776, 54.0], [119.0354, 542.0], [125.023804, 19.0], [125.031502, 14.0], [132.988495, 29.0], [143.0354, 25.0], [149.039093, 10.0], [160.995102, 32.0], [161.0457, 53.0], [172.9888, 36.0], [179.057007, 94.0], [221.015396, 19.0], [274.880493, 21.0], [296.863403, 57.0], [341.097412, 23.0], [383.066589, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 100.0194 Da; putative annotation: N/A; putative formula: C3H5N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep2:scan:1805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350687", "EXTRACTSCAN": "29148", "SCANS": "29148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-8790000000-bdae3d2a765217a030d2"}, "peaks": [[57.034401, 71.0], [59.013699, 225.0], [69.034698, 63.0], [71.013901, 147.0], [72.993202, 132.0], [73.029602, 154.0], [75.008904, 80.0], [79.957397, 62.0], [80.965302, 130.0], [83.014, 104.0], [85.029602, 212.0], [87.008904, 999.0], [96.960197, 270.0], [97.029602, 148.0], [99.008904, 134.0], [99.045403, 64.0], [101.024498, 154.0], [109.029503, 77.0], [111.008797, 134.0], [111.045403, 75.0], [113.024498, 150.0], [115.040199, 64.0], [123.045303, 62.0], [125.024498, 78.0], [125.035797, 103.0], [127.040199, 87.0], [128.035507, 91.0], [129.019501, 161.0], [136.040405, 73.0], [139.040298, 80.0], [143.035202, 161.0], [171.030197, 98.0], [189.019699, 201.0], [189.056198, 106.0], [189.0672, 173.0], [189.103607, 173.0], [190.087708, 169.0], [216.270493, 68.0], [231.087708, 157.0], [233.0457, 74.0], [233.057297, 81.0], [233.082001, 63.0], [233.093399, 407.0], [233.130096, 219.0], [241.071899, 73.0], [245.0672, 136.0], [277.035187, 87.0], [277.057312, 108.0], [277.09549, 990.0], [277.118805, 605.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 75.0597 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:LI_pooledQC_mid_191102221842:scan:81", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350688", "EXTRACTSCAN": "29149", "SCANS": "29149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-6911000000-2d770b7075f7ba05c944"}, "peaks": [[59.008801, 14.0], [67.024498, 10.0], [68.989899, 28.0], [71.008499, 23.0], [74.019699, 11.0], [78.954803, 711.0], [79.953102, 114.0], [80.9617, 17.0], [87.005997, 39.0], [88.037498, 24.0], [89.021599, 472.0], [90.025497, 21.0], [92.926399, 21.0], [96.0187, 20.0], [96.959801, 21.0], [96.968697, 339.0], [110.023903, 27.0], [110.035103, 60.0], [110.984398, 98.0], [112.984596, 36.0], [115.019897, 15.0], [124.0065, 999.0], [124.014397, 79.0], [124.999603, 30.0], [125.0093, 20.0], [126.002602, 43.0], [128.034393, 32.0], [131.081802, 13.0], [138.979401, 15.0], [140.011093, 22.0], [146.045197, 14.0], [151.025604, 21.0], [152.995102, 271.0], [154.060699, 23.0], [166.017395, 21.0], [167.020401, 586.0], [168.025208, 21.0], [171.005798, 45.0], [173.008499, 17.0], [183.962494, 11.0], [185.0215, 23.0], [197.940094, 17.0], [199.037399, 50.0], [214.048492, 51.0], [241.011597, 113.0], [243.061493, 53.0], [259.022308, 75.0], [273.037811, 26.0], [333.059387, 288.0], [334.058685, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indoxyl sulfate - 30.0 eV (delta mass: 34.9473 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.950000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-in-480:scan:816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350689", "EXTRACTSCAN": "29150", "SCANS": "29150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9010000000-8a42b02a3369fcbaba8d"}, "peaks": [[50.429901, 38.0], [58.5396, 45.0], [60.558899, 42.0], [70.168404, 42.0], [79.957603, 999.0], [80.965401, 990.0], [80.968201, 72.0], [101.462898, 41.0], [167.999695, 63.0], [200.003403, 65.0], [201.994598, 101.0], [212.002808, 52.0], [219.140305, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 790.4721 Da; putative annotation: N/A; putative formula: C54H66N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.518000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_1_5ul:scan:5915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350690", "EXTRACTSCAN": "29151", "SCANS": "29151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7900100307-023e9b90d85034cb2844"}, "peaks": [[71.012802, 308.0], [72.041496, 55.0], [73.028503, 148.0], [79.551804, 52.0], [80.882004, 70.0], [85.028397, 162.0], [85.363197, 58.0], [89.023399, 121.0], [101.023399, 451.0], [101.550499, 56.0], [113.023201, 223.0], [119.033798, 79.0], [124.6959, 62.0], [138.107895, 73.0], [161.044998, 120.0], [193.728302, 64.0], [258.609406, 74.0], [435.34671, 130.0], [444.887604, 78.0], [597.401611, 99.0], [602.807983, 73.0], [759.453674, 415.0], [905.510315, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 41.0279 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_1:scan:1585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350691", "EXTRACTSCAN": "29152", "SCANS": "29152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9340000000-84c5123842011f447d07"}, "peaks": [[55.021599, 131.0], [57.034599, 28.0], [57.856701, 57.0], [57.9744, 21.0], [58.029202, 85.0], [59.014599, 179.0], [61.988499, 44.0], [65.017601, 60.0], [68.996803, 263.0], [69.034302, 62.0], [71.013298, 731.0], [72.993301, 653.0], [85.027, 103.0], [89.025299, 458.0], [100.038803, 56.0], [108.045502, 78.0], [112.038498, 39.0], [115.002998, 140.0], [133.016205, 43.0], [133.026703, 22.0], [134.046005, 346.0], [137.933105, 55.0], [139.904602, 44.0], [147.865601, 23.0], [197.899994, 171.0], [216.051102, 110.0], [234.070694, 285.0], [234.157196, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 94.1882 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D177_NEG:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350692", "EXTRACTSCAN": "29153", "SCANS": "29153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ku-9330000000-8f4c4882d0f78d6280a6"}, "peaks": [[50.928101, 26.0], [55.543999, 23.0], [68.997498, 23.0], [71.013298, 171.0], [74.505997, 24.0], [75.008202, 112.0], [75.236801, 27.0], [85.0289, 518.0], [87.008003, 97.0], [89.023804, 825.0], [92.927498, 125.0], [93.033997, 999.0], [94.924202, 85.0], [95.013199, 232.0], [95.9384, 24.0], [99.008102, 278.0], [101.023598, 40.0], [103.002602, 37.0], [104.2089, 22.0], [113.0196, 44.0], [113.023697, 621.0], [114.907501, 28.0], [115.0028, 31.0], [115.050301, 37.0], [117.018402, 96.0], [125.034698, 30.0], [127.568604, 27.0], [129.018204, 68.0], [135.030304, 40.0], [143.045303, 127.0], [157.012802, 30.0], [157.845596, 23.0], [175.023605, 90.0], [178.918793, 39.0], [180.063202, 26.0], [225.221298, 51.0], [251.053101, 27.0], [255.526901, 23.0], [256.363495, 25.0], [269.065887, 109.0], [269.211212, 777.0], [269.247589, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 212.1198 Da; putative annotation: N/A; putative formula: C15H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201907_SW_3836_neg:scan:4219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350693", "EXTRACTSCAN": "29154", "SCANS": "29154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-2439000000-3a937da8ba09a0a12aad"}, "peaks": [[57.0341, 45.0], [59.013401, 156.0], [72.992798, 73.0], [73.029198, 47.0], [79.9571, 81.0], [80.964897, 114.0], [85.029297, 48.0], [87.008499, 81.0], [87.044601, 48.0], [96.959999, 51.0], [111.0448, 51.0], [122.060699, 51.0], [127.039902, 55.0], [137.060593, 47.0], [149.060196, 50.0], [165.055695, 950.0], [165.091293, 52.0], [175.113098, 52.0], [187.112396, 42.0], [190.086899, 120.0], [201.128204, 48.0], [203.107101, 52.0], [209.037003, 63.0], [227.1436, 64.0], [229.122696, 51.0], [245.117996, 82.0], [245.154205, 117.0], [247.134003, 59.0], [271.132812, 75.0], [271.146912, 50.0], [271.170013, 97.0], [287.129211, 73.0], [289.107391, 47.0], [289.144592, 215.0], [289.180786, 105.0], [297.112915, 119.0], [315.123199, 108.0], [315.158386, 157.0], [319.117889, 112.0], [331.15451, 54.0], [333.099213, 62.0], [333.13501, 256.0], [333.170013, 296.0], [359.113495, 44.0], [359.149994, 95.0], [377.013489, 93.0], [377.066803, 145.0], [377.125, 557.0], [377.160309, 999.0], [377.195404, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 101.0127 Da; putative annotation: N/A; putative formula: C4H-1N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:3567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350694", "EXTRACTSCAN": "29155", "SCANS": "29155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5930100000-d1152bf4e89701cd71c5"}, "peaks": [[41.999599, 186.0], [45.990101, 80.0], [58.027699, 278.0], [59.012402, 186.0], [61.986599, 80.0], [71.011002, 93.0], [82.112801, 80.0], [84.9785, 80.0], [87.009003, 80.0], [87.878998, 80.0], [89.022202, 186.0], [98.019501, 80.0], [100.002403, 80.0], [100.951897, 80.0], [102.015099, 999.0], [102.142899, 80.0], [114.025803, 80.0], [115.001801, 80.0], [116.069801, 80.0], [119.033401, 93.0], [119.987396, 80.0], [129.020004, 80.0], [147.021896, 80.0], [149.936493, 80.0], [161.041702, 80.0], [179.052002, 186.0], [184.986404, 80.0], [202.053696, 80.0], [203.998093, 80.0], [206.337204, 80.0], [213.026093, 80.0], [217.009598, 80.0], [233.046204, 80.0], [262.066803, 80.0], [274.065704, 80.0], [282.028412, 80.0], [291.070709, 80.0], [293.9888, 93.0], [322.014893, 80.0], [344.947693, 80.0], [360.103394, 80.0], [402.33609, 80.0], [406.060089, 80.0], [407.99939, 80.0], [414.288513, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 855.6834 Da; putative annotation: N/A; putative formula: C55H89N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1016.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:19-2:scan:4828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350695", "EXTRACTSCAN": "29156", "SCANS": "29156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9800000002-58c6a7e4fac8bfc60b83"}, "peaks": [[71.014, 999.0], [72.993401, 61.0], [73.029701, 98.0], [83.013802, 45.0], [85.029701, 165.0], [87.009102, 65.0], [89.024803, 701.0], [95.013901, 76.0], [101.024597, 790.0], [111.056999, 42.0], [112.986, 68.0], [113.024803, 507.0], [119.035202, 196.0], [131.035294, 70.0], [143.034805, 99.0], [161.045593, 88.0], [179.056793, 144.0], [202.4366, 46.0], [293.658691, 42.0], [311.970306, 46.0], [349.48111, 41.0], [390.374512, 66.0], [641.521606, 48.0], [867.510681, 54.0], [970.717773, 711.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYURIDINE (delta mass: 35.9775 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2D:scan:532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350696", "EXTRACTSCAN": "29157", "SCANS": "29157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-700a3b6b0dcbe06d54a4"}, "peaks": [[94.029701, 22.0], [111.019699, 999.0], [111.024002, 18.0], [111.026299, 22.0], [173.460693, 31.0], [184.061295, 36.0], [227.067093, 87.0], [263.043915, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of amino-N-[2-(2-methylindol-3-yl)ethyl]amide CollisionEnergy:205060 (delta mass: 67.9835 Da; putative annotation: N/A; putative formula: C2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0090_2:scan:4543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350697", "EXTRACTSCAN": "29158", "SCANS": "29158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-d20ec6fb984e8300c06b"}, "peaks": [[103.002403, 26.0], [105.018097, 11.0], [131.081497, 214.0], [131.087006, 13.0], [156.076599, 24.0], [173.063004, 10.0], [173.103607, 999.0], [174.106995, 25.0], [216.109802, 147.0], [284.137299, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 88.0523 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E1_NEG:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350698", "EXTRACTSCAN": "29159", "SCANS": "29159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9530000000-10adc024bafc8cdb30ab"}, "peaks": [[50.1749, 75.0], [56.004101, 86.0], [59.012501, 698.0], [67.993301, 86.0], [67.997002, 88.0], [69.378899, 292.0], [69.382896, 212.0], [71.012497, 295.0], [73.028099, 172.0], [78.957497, 139.0], [87.054901, 177.0], [89.023102, 161.0], [91.358704, 92.0], [92.0242, 98.0], [96.779404, 193.0], [96.958801, 197.0], [101.022903, 128.0], [110.070602, 163.0], [112.947098, 83.0], [118.935898, 82.0], [133.049698, 151.0], [135.0298, 999.0], [138.167099, 99.0], [140.517807, 95.0], [157.303894, 84.0], [181.693695, 86.0], [267.074493, 658.0], [267.105988, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 136.1266 Da; putative annotation: N/A; putative formula: C10H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:1716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350699", "EXTRACTSCAN": "29160", "SCANS": "29160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mvr-9502000000-c9c77d6c387e78ef3939"}, "peaks": [[59.014198, 740.0], [71.014198, 999.0], [73.029999, 336.0], [78.829903, 91.0], [83.014503, 98.0], [85.0299, 371.0], [89.024696, 298.0], [99.009499, 84.0], [101.024902, 906.0], [103.108498, 85.0], [113.025002, 527.0], [116.028198, 79.0], [116.930496, 86.0], [119.036201, 126.0], [161.0466, 151.0], [250.172806, 93.0], [315.194092, 153.0], [315.234589, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 296.1467 Da; putative annotation: N/A; putative formula: C12H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B2_293:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350700", "EXTRACTSCAN": "29161", "SCANS": "29161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9113000000-56d93c2ec3914747ad70"}, "peaks": [[52.441399, 40.0], [53.917, 43.0], [55.0182, 91.0], [59.0107, 83.0], [59.013302, 999.0], [59.952801, 40.0], [71.013298, 220.0], [73.029099, 280.0], [82.852097, 43.0], [83.910004, 53.0], [87.0448, 59.0], [89.024101, 91.0], [91.039902, 619.0], [147.066193, 201.0], [165.076401, 276.0], [195.842896, 46.0], [208.8936, 49.0], [221.103699, 129.0], [239.114395, 56.0], [295.138611, 84.0], [387.187103, 937.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100695 N-Acetylneuraminic acid|NAN|NANA|Neu5Ac|Lactaminic acid|Sialic acid|5-Acetamido-3,5-dideoxy-D-glycero-D-galactononulosonic acid|Neuraminic acid N-acetate|Aceneuramic Acid|5-Acetylamino-3,5-dideoxy-D-g (delta mass: 57.9589 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P1A:scan:1296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350701", "EXTRACTSCAN": "29162", "SCANS": "29162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9800000000-83ac59d41b4fa4098ac9"}, "peaks": [[63.767601, 80.0], [64.140701, 72.0], [74.961403, 94.0], [79.346497, 86.0], [87.008499, 999.0], [89.140404, 84.0], [98.060898, 116.0], [98.433701, 75.0], [105.006599, 82.0], [105.8936, 93.0], [123.787399, 76.0], [124.876801, 75.0], [135.030106, 81.0], [138.530899, 84.0], [139.399399, 84.0], [144.966797, 331.0], [148.414902, 75.0], [148.586807, 79.0], [170.045502, 187.0], [173.457108, 190.0], [173.464905, 147.0], [266.598389, 81.0], [308.098114, 120.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 176.0685 Da; putative annotation: METHYL BETA-D-GALACTOSIDE; putative formula: C7H12O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350702", "EXTRACTSCAN": "29163", "SCANS": "29163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9622000000-bd8d1f4562077fa0c5a0"}, "peaks": [[57.0336, 92.0], [59.012798, 342.0], [69.033501, 71.0], [71.012802, 460.0], [72.992104, 259.0], [73.028603, 298.0], [75.007797, 352.0], [81.0336, 70.0], [83.012802, 332.0], [83.049202, 98.0], [85.028503, 400.0], [87.007698, 271.0], [89.023499, 189.0], [95.013199, 91.0], [97.028503, 208.0], [99.007401, 259.0], [99.044098, 183.0], [100.9869, 82.0], [101.0233, 300.0], [109.028603, 73.0], [110.023903, 78.0], [111.0439, 111.0], [112.039101, 107.0], [113.023399, 467.0], [115.002602, 105.0], [115.039001, 96.0], [122.060402, 92.0], [124.040001, 67.0], [125.023201, 94.0], [127.039101, 69.0], [129.017899, 83.0], [129.054504, 67.0], [131.034393, 143.0], [136.075607, 72.0], [138.055099, 116.0], [145.049301, 79.0], [150.055206, 80.0], [159.029297, 90.0], [193.070801, 86.0], [194.0457, 104.0], [220.099503, 85.0], [220.542297, 194.0], [249.125702, 102.0], [250.108994, 65.0], [275.104309, 92.0], [275.140686, 77.0], [293.11319, 335.0], [293.147186, 75.0], [337.099304, 999.0], [337.147797, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 338.2827 Da; putative annotation: N/A; putative formula: C21H38O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_17RF39313_NEG:scan:2137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350703", "EXTRACTSCAN": "29164", "SCANS": "29164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4910000000-4b092f0a84a1d3be85ed"}, "peaks": [[51.342602, 21.0], [52.651199, 18.0], [59.012501, 236.0], [71.012497, 201.0], [72.991997, 22.0], [73.9142, 18.0], [82.249001, 15.0], [83.554199, 17.0], [85.028099, 51.0], [89.023201, 253.0], [96.9991, 43.0], [101.059502, 999.0], [113.023201, 185.0], [115.075401, 115.0], [125.059402, 48.0], [131.033905, 168.0], [143.070297, 213.0], [166.721298, 16.0], [173.080902, 80.0], [218.427795, 25.0], [233.1017, 94.0], [253.216995, 111.0], [273.767487, 16.0], [284.475586, 20.0], [322.083496, 18.0], [385.26001, 67.0], [414.674713, 18.0], [487.256287, 20.0], [487.327911, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 518.3085 Da; putative annotation: N/A; putative formula: C39H38N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Pre:scan:13255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350704", "EXTRACTSCAN": "29165", "SCANS": "29165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9860000000-9d16eda84fa5db983081"}, "peaks": [[50.553299, 69.0], [51.928398, 57.0], [52.361599, 63.0], [55.998299, 52.0], [56.041401, 60.0], [59.0131, 258.0], [59.091, 69.0], [62.289398, 57.0], [71.013199, 364.0], [72.584, 67.0], [73.028801, 102.0], [74.164597, 63.0], [79.393303, 68.0], [80.826103, 71.0], [82.407799, 59.0], [83.013397, 85.0], [87.008301, 118.0], [89.024002, 474.0], [91.914101, 88.0], [96.969299, 86.0], [100.0793, 72.0], [101.024101, 453.0], [103.432098, 90.0], [111.401497, 78.0], [112.985397, 511.0], [113.024399, 120.0], [119.034698, 130.0], [125.0242, 78.0], [126.941399, 63.0], [133.257004, 66.0], [135.2323, 78.0], [161.045303, 114.0], [173.827805, 72.0], [180.255203, 81.0], [180.973602, 82.0], [227.378494, 89.0], [230.026596, 79.0], [235.081802, 93.0], [241.292603, 83.0], [253.216995, 999.0], [254.071594, 71.0], [270.111511, 70.0], [288.009003, 72.0], [288.935699, 76.0], [397.135315, 152.0], [415.145111, 131.0], [530.97467, 74.0], [532.937683, 82.0], [609.112976, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 532.3759 Da; putative annotation: N/A; putative formula: C32H52O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:7054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350705", "EXTRACTSCAN": "29166", "SCANS": "29166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g0-9400002000-7077cc4b903fda375c74"}, "peaks": [[50.762901, 58.0], [57.033199, 146.0], [59.012402, 215.0], [61.986801, 131.0], [63.503799, 68.0], [65.444099, 77.0], [66.402298, 61.0], [71.012299, 203.0], [72.9916, 251.0], [75.0037, 90.0], [75.007301, 896.0], [75.115303, 66.0], [83.012299, 88.0], [85.028099, 999.0], [87.119904, 75.0], [91.7966, 88.0], [91.801598, 229.0], [99.007301, 113.0], [105.195099, 68.0], [113.023201, 724.0], [115.002701, 77.0], [116.010201, 118.0], [116.9272, 119.0], [132.783707, 68.0], [135.043793, 283.0], [157.013199, 96.0], [161.022293, 94.0], [171.027603, 68.0], [175.003693, 75.0], [179.033905, 119.0], [184.293503, 69.0], [300.020691, 74.0], [600.828186, 95.0], [601.369324, 87.0], [661.392883, 765.0], [662.399414, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 670.4144 Da; putative annotation: N/A; putative formula: C38H54N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "831.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:11973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350706", "EXTRACTSCAN": "29167", "SCANS": "29167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mbi-9601000000-bad18f66f9d35414d760"}, "peaks": [[55.0536, 136.0], [57.1315, 158.0], [59.0131, 669.0], [64.385101, 148.0], [67.411697, 175.0], [69.4487, 180.0], [71.013199, 704.0], [71.658096, 157.0], [73.0289, 342.0], [76.066299, 158.0], [79.599403, 160.0], [83.943398, 169.0], [85.029198, 367.0], [85.2267, 162.0], [89.024002, 655.0], [90.862503, 210.0], [97.029297, 207.0], [97.839996, 189.0], [101.0243, 999.0], [104.525703, 159.0], [112.985497, 206.0], [113.0243, 547.0], [121.519402, 163.0], [122.6408, 171.0], [125.023697, 159.0], [141.851303, 162.0], [143.034393, 181.0], [147.834793, 164.0], [150.977097, 202.0], [159.029099, 191.0], [164.371597, 178.0], [167.870407, 169.0], [331.558289, 212.0], [367.325104, 179.0], [370.64859, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Glyceraldehyde 3-phosphate (delta mass: 116.2169 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep2:scan:3618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350707", "EXTRACTSCAN": "29168", "SCANS": "29168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8900240000-46dd7628c9088fa27f91"}, "peaks": [[57.034401, 209.0], [59.013802, 418.0], [69.034599, 120.0], [71.013802, 224.0], [72.993202, 473.0], [73.029503, 464.0], [75.008797, 243.0], [79.957497, 190.0], [80.965302, 245.0], [83.050301, 166.0], [85.029503, 260.0], [87.008797, 396.0], [95.0504, 191.0], [96.960197, 206.0], [97.029701, 130.0], [99.008797, 222.0], [99.045303, 166.0], [101.024498, 185.0], [109.029602, 118.0], [109.065804, 128.0], [111.008904, 228.0], [111.045197, 196.0], [113.024498, 283.0], [115.040199, 144.0], [116.928703, 999.0], [123.045197, 170.0], [125.024399, 203.0], [127.040199, 155.0], [137.061203, 246.0], [139.040405, 159.0], [139.076706, 129.0], [149.061096, 121.0], [151.076401, 173.0], [167.071396, 131.0], [173.0616, 120.0], [173.097305, 119.0], [175.076508, 139.0], [177.092804, 136.0], [179.071701, 149.0], [203.071899, 116.0], [215.107407, 120.0], [271.13269, 120.0], [433.151215, 161.0], [451.161896, 173.0], [495.151703, 330.0], [495.188507, 359.0], [507.151001, 130.0], [539.139404, 793.0], [539.177124, 922.0], [539.214478, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 392.1495 Da; putative annotation: N/A; putative formula: C22H24N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350708", "EXTRACTSCAN": "29169", "SCANS": "29169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4900000000-c11ee09cb3394dbb6b3d"}, "peaks": [[53.515701, 47.0], [53.888599, 56.0], [53.9259, 48.0], [59.013599, 310.0], [71.013901, 240.0], [72.594902, 50.0], [72.993401, 88.0], [85.029404, 202.0], [113.025299, 125.0], [127.052696, 90.0], [131.425797, 66.0], [145.063004, 130.0], [158.0383, 296.0], [169.066803, 999.0], [170.073105, 89.0], [179.325302, 68.0], [180.850494, 56.0], [193.036407, 105.0], [232.433899, 67.0], [265.642303, 72.0], [318.091309, 70.0], [407.210114, 61.0], [409.197815, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Skatole (delta mass: 2.8015 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "132.868000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_148NEG:scan:1524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350709", "EXTRACTSCAN": "29170", "SCANS": "29170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-895160e8f06e4ea72ad8"}, "peaks": [[53.250401, 65.0], [54.064899, 76.0], [62.245098, 67.0], [64.218102, 71.0], [64.460602, 81.0], [66.099899, 74.0], [68.557999, 81.0], [69.248299, 69.0], [72.070602, 72.0], [74.1642, 83.0], [79.063301, 71.0], [92.540497, 70.0], [99.926102, 126.0], [100.934196, 449.0], [103.730499, 70.0], [110.5196, 77.0], [115.921303, 999.0], [130.057297, 82.0], [132.868301, 241.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 229.0674 Da; putative annotation: N/A; putative formula: C12H11N3S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:2084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350710", "EXTRACTSCAN": "29171", "SCANS": "29171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l6s-9503000000-1074a59ff51654ff9a9c"}, "peaks": [[55.017502, 169.0], [58.0047, 483.0], [59.012501, 471.0], [68.996803, 161.0], [69.033302, 625.0], [70.036598, 100.0], [71.012604, 637.0], [72.991898, 183.0], [73.028198, 657.0], [74.031303, 65.0], [83.008598, 51.0], [83.012604, 477.0], [85.028198, 92.0], [85.999397, 189.0], [87.007599, 75.0], [89.023102, 343.0], [95.012901, 72.0], [95.048798, 116.0], [97.028297, 125.0], [99.007401, 544.0], [100.010696, 65.0], [101.023201, 999.0], [102.026299, 103.0], [113.023201, 215.0], [113.9944, 55.0], [114.031403, 93.0], [115.038803, 512.0], [116.042397, 111.0], [119.033699, 332.0], [121.064598, 257.0], [122.068199, 139.0], [125.022903, 78.0], [125.096001, 231.0], [126.099503, 55.0], [143.034103, 121.0], [151.075806, 82.0], [165.054794, 107.0], [166.057693, 65.0], [168.910507, 68.0], [209.0448, 65.0], [301.1651, 207.0], [302.168091, 96.0], [345.119995, 64.0], [345.156097, 418.0], [346.124695, 60.0], [346.158905, 320.0], [389.105988, 112.0], [389.147186, 257.0], [390.110992, 127.0], [390.154114, 254.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 132.0578 Da; putative annotation: 2-METHOXY-4-VINYLPHENOL; putative formula: C9H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350711", "EXTRACTSCAN": "29172", "SCANS": "29172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-9210000000-d14fae96fc87c2603831"}, "peaks": [[55.0186, 152.0], [56.772099, 71.0], [57.034302, 134.0], [59.013699, 779.0], [71.013802, 829.0], [72.609497, 95.0], [72.993202, 567.0], [75.009102, 144.0], [80.682297, 90.0], [84.021698, 107.0], [85.0298, 999.0], [86.834503, 78.0], [87.008904, 94.0], [95.014297, 104.0], [100.699303, 87.0], [113.025597, 762.0], [136.496399, 108.0], [211.134903, 507.0], [214.111206, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cotarnine Chloride (delta mass: 66.7156 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.785000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:MP_NEG:scan:3626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350712", "EXTRACTSCAN": "29173", "SCANS": "29173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9310000000-132f13bfedb9597a5f0d"}, "peaks": [[74.660004, 149.0], [77.985703, 150.0], [79.569, 159.0], [81.510597, 144.0], [83.727097, 146.0], [92.010696, 136.0], [92.9282, 721.0], [94.925201, 999.0], [96.922203, 300.0], [102.267403, 154.0], [121.958603, 156.0], [152.883698, 317.0], [162.839203, 159.0], [164.838593, 204.0], [195.937393, 166.0], [212.875107, 152.0], [220.365494, 141.0], [286.256989, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 614.166 Da; putative annotation: N/A; putative formula: C42H23N4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350713", "EXTRACTSCAN": "29174", "SCANS": "29174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910000000-bff307897b7ecd1f68ca"}, "peaks": [[57.430698, 20.0], [59.012501, 153.0], [71.012398, 203.0], [73.027802, 34.0], [75.121498, 24.0], [78.957703, 27.0], [83.012001, 23.0], [85.028099, 66.0], [86.794601, 21.0], [87.007301, 22.0], [87.0672, 22.0], [89.022903, 364.0], [91.796501, 57.0], [91.802696, 63.0], [96.958603, 84.0], [96.968102, 68.0], [100.103401, 20.0], [101.022903, 306.0], [102.947403, 23.0], [112.976097, 29.0], [112.984299, 999.0], [112.992203, 37.0], [113.023003, 260.0], [115.715897, 22.0], [119.033798, 198.0], [125.023102, 73.0], [131.034195, 23.0], [141.016098, 41.0], [143.0336, 72.0], [153.0159, 40.0], [159.027603, 20.0], [161.044601, 69.0], [165.016006, 37.0], [179.054993, 148.0], [193.071304, 46.0], [221.066299, 157.0], [243.047607, 125.0], [263.078094, 32.0], [300.737701, 23.0], [342.834015, 25.0], [355.12381, 54.0], [377.105988, 45.0], [383.122589, 29.0], [399.628601, 21.0], [408.585205, 28.0], [517.179016, 41.0], [591.39032, 30.0], [670.11377, 37.0], [679.229919, 59.0], [736.983276, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 132.0209 Da; putative annotation: N/A; putative formula: C8H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:2982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350714", "EXTRACTSCAN": "29175", "SCANS": "29175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9210000000-72a4db03e6d05e1bb77a"}, "peaks": [[50.916801, 129.0], [52.562599, 127.0], [52.967701, 136.0], [59.0126, 796.0], [68.996902, 373.0], [69.033302, 240.0], [70.7118, 328.0], [70.715401, 142.0], [71.012497, 762.0], [76.999496, 135.0], [85.028198, 999.0], [86.435997, 160.0], [89.022903, 222.0], [100.493599, 163.0], [101.023102, 384.0], [126.309097, 161.0], [149.022797, 172.0], [159.656204, 139.0], [223.060303, 677.0], [303.384613, 140.0], [429.137207, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 510.3951 Da; putative annotation: N/A; putative formula: C29H55N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350715", "EXTRACTSCAN": "29176", "SCANS": "29176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-7930000000-e035b67c26f576c52371"}, "peaks": [[56.083099, 34.0], [57.0336, 72.0], [59.012798, 447.0], [60.538898, 35.0], [71.012802, 481.0], [72.992203, 96.0], [73.028603, 63.0], [75.007698, 161.0], [78.917999, 40.0], [81.021103, 34.0], [83.012802, 47.0], [85.028503, 396.0], [87.007698, 155.0], [89.023399, 72.0], [91.945396, 53.0], [95.012802, 73.0], [97.065002, 67.0], [99.007896, 124.0], [101.023499, 95.0], [113.023499, 610.0], [114.026901, 50.0], [115.919899, 34.0], [116.928101, 49.0], [125.096298, 840.0], [126.099899, 76.0], [129.018402, 40.0], [143.034103, 37.0], [166.558807, 34.0], [175.024399, 57.0], [183.102203, 64.0], [187.097198, 999.0], [188.1008, 79.0], [201.113297, 48.0], [209.118195, 201.0], [227.129105, 41.0], [243.196503, 101.0], [253.093201, 61.0], [255.2332, 520.0], [256.236908, 96.0], [290.208099, 38.0], [303.502502, 65.0], [405.177002, 48.0], [423.188507, 40.0], [458.314301, 150.0], [459.315186, 45.0], [465.197388, 52.0], [626.926025, 34.0], [702.517029, 101.0], [703.431824, 156.0], [703.521301, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 115.0422 Da; putative annotation: N/A; putative formula: C8H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_E:scan:738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350716", "EXTRACTSCAN": "29177", "SCANS": "29177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-9804000000-13d20bb9a3dd1dd855f5"}, "peaks": [[57.033699, 24.0], [59.013199, 254.0], [71.013298, 168.0], [72.9925, 85.0], [73.029099, 39.0], [75.008301, 999.0], [79.956703, 47.0], [80.964699, 113.0], [85.029198, 510.0], [87.008499, 218.0], [89.0242, 47.0], [95.013496, 115.0], [96.959999, 817.0], [98.955704, 43.0], [99.008797, 247.0], [101.024002, 30.0], [103.003502, 75.0], [107.050003, 32.0], [108.176804, 23.0], [111.0093, 23.0], [113.024597, 729.0], [115.003601, 101.0], [116.050598, 41.0], [117.019402, 98.0], [120.045502, 130.0], [129.020096, 26.0], [131.028, 37.0], [131.037704, 766.0], [132.041199, 26.0], [135.045502, 24.0], [155.108002, 205.0], [156.111496, 29.0], [160.040695, 96.0], [161.060699, 212.0], [172.098099, 135.0], [172.939102, 23.0], [174.956894, 24.0], [175.024994, 155.0], [187.007004, 209.0], [188.010605, 30.0], [199.098099, 80.0], [228.067093, 25.0], [240.087204, 33.0], [290.065613, 26.0], [290.140198, 36.0], [307.122986, 769.0], [308.023712, 25.0], [308.076111, 688.0], [308.123688, 196.0], [308.155212, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 388.1867 Da; putative annotation: N/A; putative formula: C19H28N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:4438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350717", "EXTRACTSCAN": "29178", "SCANS": "29178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4309010000-267b0fd6b2468940e9a6"}, "peaks": [[57.033199, 23.0], [59.012501, 86.0], [71.012497, 63.0], [71.015701, 10.0], [72.991699, 15.0], [75.007301, 28.0], [85.028099, 156.0], [87.007401, 23.0], [89.023201, 25.0], [95.012398, 44.0], [99.007202, 44.0], [103.002197, 28.0], [113.023102, 239.0], [115.002502, 12.0], [117.017899, 29.0], [129.018005, 16.0], [175.023697, 69.0], [193.034607, 43.0], [275.202209, 20.0], [319.190887, 999.0], [387.177704, 30.0], [495.224609, 80.0], [517.198975, 19.0], [563.209778, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 42.0175 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T112M_20210330_8wk_RBG:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350718", "EXTRACTSCAN": "29179", "SCANS": "29179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-2591000000-d0b6dddc223b27b97d04"}, "peaks": [[54.4002, 17.0], [59.012699, 68.0], [61.559399, 15.0], [71.012703, 42.0], [75.007599, 18.0], [78.957901, 51.0], [85.028397, 187.0], [86.031601, 20.0], [87.007698, 16.0], [95.012604, 36.0], [96.015999, 20.0], [98.334198, 16.0], [99.007599, 54.0], [103.002296, 30.0], [113.023201, 453.0], [114.026604, 82.0], [115.002602, 25.0], [116.2332, 14.0], [117.018204, 25.0], [117.636299, 18.0], [125.342201, 15.0], [152.994705, 500.0], [153.998306, 24.0], [157.485504, 17.0], [170.575302, 15.0], [175.023804, 128.0], [175.352905, 14.0], [176.026993, 26.0], [187.270004, 14.0], [192.659195, 15.0], [213.2117, 338.0], [213.216904, 19.0], [213.721802, 14.0], [277.216705, 236.0], [279.232513, 89.0], [280.235901, 46.0], [281.247711, 117.0], [295.19751, 15.0], [297.185211, 331.0], [298.188599, 999.0], [303.231995, 95.0], [304.00589, 104.0], [304.236115, 37.0], [305.247986, 43.0], [314.278809, 16.0], [342.86731, 17.0], [410.44339, 16.0], [422.27179, 15.0], [474.21991, 39.0], [474.260803, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylthiohydantoin L-histidine (delta mass: 48.0766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D001d-14:scan:3999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350719", "EXTRACTSCAN": "29180", "SCANS": "29180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4950000000-966b8b432737c62836ab"}, "peaks": [[63.854801, 59.0], [65.013199, 221.0], [65.071899, 51.0], [66.008301, 411.0], [76.615898, 54.0], [82.4664, 55.0], [84.651497, 61.0], [89.514099, 58.0], [90.959503, 54.0], [96.917603, 65.0], [106.039803, 999.0], [107.035301, 270.0], [111.116898, 59.0], [111.472198, 57.0], [114.450996, 60.0], [120.055099, 65.0], [121.050903, 93.0], [130.040604, 62.0], [131.035294, 111.0], [133.050797, 67.0], [145.051697, 164.0], [147.066803, 85.0], [157.051498, 126.0], [172.062302, 122.0], [197.082001, 87.0], [200.094696, 72.0], [209.083603, 71.0], [210.078003, 110.0], [211.073196, 90.0], [212.094193, 133.0], [213.090103, 91.0], [223.074997, 101.0], [236.0952, 84.0], [237.090393, 156.0], [238.084595, 73.0], [239.106506, 83.0], [277.098389, 78.0], [278.118011, 89.0], [278.985687, 117.0], [292.133392, 116.0], [301.093903, 72.0], [318.980988, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dopamine - 30.0 eV (delta mass: 60.0579 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S2_W1:scan:379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350720", "EXTRACTSCAN": "29181", "SCANS": "29181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-d49de0ebbd5460a9c35a"}, "peaks": [[61.990799, 43.0], [83.049103, 300.0], [108.049301, 114.0], [122.060997, 999.0], [126.131401, 123.0], [138.058105, 129.0], [152.0672, 68.0], [168.137604, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 108.9915 Da; putative annotation: N/A; putative formula: C3H-1N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:1233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350721", "EXTRACTSCAN": "29182", "SCANS": "29182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0690000000-dff95aa6499658bc1182"}, "peaks": [[61.9884, 61.0], [65.003799, 207.0], [107.0093, 186.0], [117.030998, 28.0], [122.024399, 57.0], [132.022598, 295.0], [141.038101, 122.0], [151.003098, 739.0], [165.910706, 33.0], [167.047607, 100.0], [183.044693, 104.0], [184.053101, 139.0], [195.047607, 413.0], [211.039093, 355.0], [224.045593, 115.0], [224.052994, 192.0], [226.028305, 116.0], [239.033707, 751.0], [240.042801, 239.0], [267.029785, 378.0], [268.002991, 126.0], [268.038605, 999.0], [268.1586, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 138.1042 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350722", "EXTRACTSCAN": "29183", "SCANS": "29183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9501000000-40dcbfd311d8fd0fb065"}, "peaks": [[57.0308, 69.0], [57.033501, 405.0], [59.012798, 731.0], [71.013, 220.0], [72.992203, 173.0], [73.028503, 334.0], [74.280998, 79.0], [75.007698, 173.0], [83.049103, 168.0], [85.028397, 233.0], [87.007599, 999.0], [87.044197, 189.0], [89.023804, 137.0], [97.064903, 313.0], [99.044197, 226.0], [101.023499, 182.0], [102.940498, 79.0], [111.008202, 87.0], [111.044296, 85.0], [113.0233, 152.0], [113.059898, 127.0], [115.039398, 130.0], [123.044701, 110.0], [125.059799, 167.0], [127.038902, 134.0], [127.075798, 152.0], [129.054794, 105.0], [139.075806, 112.0], [143.070694, 409.0], [145.049698, 134.0], [155.034607, 71.0], [155.105301, 100.0], [157.086304, 76.0], [159.065399, 124.0], [160.842102, 111.0], [183.100693, 96.0], [185.081802, 97.0], [220.401398, 308.0], [315.144012, 83.0], [331.174286, 106.0], [374.704498, 78.0], [375.114807, 98.0], [375.161713, 485.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3R)-3-(4-Chlorophenyl)-D-glutamic acid (delta mass: 42.9804 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ga.ve._1-E,1_01_16850:scan:938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350723", "EXTRACTSCAN": "29184", "SCANS": "29184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0090000000-5b0d38c321f2aa7480ba"}, "peaks": [[196.028793, 12.0], [197.014999, 24.0], [210.021103, 25.0], [211.039398, 94.0], [213.022293, 15.0], [214.028503, 11.0], [225.018906, 46.0], [227.031204, 97.0], [244.229996, 10.0], [253.015305, 46.0], [254.876404, 15.0], [255.0271, 989.0], [256.031494, 129.0], [269.045013, 18.0], [281.005188, 999.0], [282.007507, 118.0], [299.013, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098483_n:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350724", "EXTRACTSCAN": "29185", "SCANS": "29185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3930000000-d90a535af66f2de7e457"}, "peaks": [[57.2066, 44.0], [59.012199, 76.0], [59.638699, 44.0], [70.028198, 177.0], [70.609398, 46.0], [71.012199, 111.0], [71.700104, 44.0], [85.028099, 63.0], [89.022797, 130.0], [94.028, 133.0], [96.958504, 59.0], [99.043602, 62.0], [101.023102, 67.0], [115.149902, 52.0], [118.689598, 54.0], [123.007599, 71.0], [124.030701, 99.0], [124.039001, 954.0], [134.330307, 55.0], [138.030899, 181.0], [139.038803, 99.0], [149.043594, 55.0], [155.034103, 93.0], [160.007294, 54.0], [161.044693, 93.0], [164.069702, 48.0], [165.040604, 85.0], [167.053207, 70.0], [168.077301, 72.0], [178.097702, 287.0], [181.035904, 61.0], [222.087906, 999.0], [279.053986, 80.0], [301.092804, 127.0], [347.136505, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 141.0792 Da; putative annotation: N/A; putative formula: C7H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:3315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350725", "EXTRACTSCAN": "29186", "SCANS": "29186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-3930000000-a139f03bf457d98dcfbb"}, "peaks": [[51.645802, 41.0], [55.015202, 45.0], [59.012699, 65.0], [61.987301, 125.0], [62.6968, 42.0], [71.012703, 247.0], [73.028397, 308.0], [77.834099, 38.0], [85.028603, 120.0], [87.007896, 85.0], [89.0233, 226.0], [113.023102, 67.0], [115.002701, 999.0], [115.011497, 69.0], [115.919998, 39.0], [127.293198, 41.0], [130.086304, 565.0], [140.107803, 52.0], [142.050797, 37.0], [142.086105, 52.0], [152.107498, 458.0], [158.081696, 172.0], [158.098999, 43.0], [160.061096, 118.0], [164.106201, 51.0], [170.117706, 195.0], [186.113602, 117.0], [188.090302, 97.0], [194.117401, 56.0], [202.072403, 94.0], [205.2164, 44.0], [214.108795, 113.0], [230.103195, 53.0], [244.130707, 126.0], [256.119507, 64.0], [274.093811, 669.0], [274.129913, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305161 Harman (delta mass: 73.9229 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:2347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350726", "EXTRACTSCAN": "29187", "SCANS": "29187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0900000000-52cd70191151a20035a3"}, "peaks": [[79.955902, 164.0], [80.963699, 11.0], [93.033096, 17.0], [96.958801, 12.0], [100.002602, 28.0], [102.945503, 10.0], [107.048698, 66.0], [108.020302, 13.0], [122.023399, 17.0], [123.0438, 23.0], [127.050301, 50.0], [128.033997, 18.0], [137.059296, 31.0], [145.060699, 165.0], [151.0392, 61.0], [152.010193, 65.0], [152.042297, 10.0], [162.054901, 25.0], [165.019302, 20.0], [165.042099, 999.0], [166.026093, 20.0], [166.045395, 85.0], [167.033997, 105.0], [167.047501, 10.0], [168.005493, 46.0], [178.049896, 16.0], [180.065704, 878.0], [181.050003, 26.0], [181.069, 74.0], [182.021393, 14.0], [182.071396, 12.0], [183.029007, 42.0], [194.044601, 11.0], [197.044693, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 400.1521 Da; putative annotation: N/A; putative formula: C22H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C9:scan:900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350727", "EXTRACTSCAN": "29188", "SCANS": "29188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi9-9502100000-778c4d70acd79b07f6c0"}, "peaks": [[51.212799, 93.0], [54.284599, 105.0], [55.191002, 99.0], [59.013, 999.0], [65.087097, 127.0], [69.915901, 115.0], [71.013298, 462.0], [85.0075, 184.0], [85.029297, 194.0], [87.008102, 137.0], [89.024002, 850.0], [110.110802, 120.0], [113.024803, 173.0], [130.606598, 129.0], [137.6353, 154.0], [138.032196, 181.0], [151.062393, 124.0], [151.175903, 123.0], [153.056503, 472.0], [163.629898, 116.0], [194.059998, 136.0], [196.602295, 159.0], [196.991592, 132.0], [202.064697, 171.0], [203.072205, 145.0], [359.151489, 197.0], [362.180389, 144.0], [371.11441, 198.0], [372.030701, 136.0], [373.130798, 192.0], [389.123596, 169.0], [401.161804, 178.0], [419.174591, 546.0], [509.759399, 141.0], [551.215271, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 232.9778 Da; putative annotation: N/A; putative formula: C10H3NO4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-1_NEG:scan:271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350728", "EXTRACTSCAN": "29189", "SCANS": "29189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-1593740500-247f49d8d5879e373421"}, "peaks": [[50.449299, 50.0], [53.069901, 13.0], [58.186199, 13.0], [61.786201, 24.0], [63.787601, 18.0], [68.525299, 14.0], [81.793701, 36.0], [138.979095, 13.0], [141.935699, 15.0], [171.947296, 574.0], [172.955399, 155.0], [184.955597, 22.0], [185.963394, 14.0], [197.964203, 19.0], [201.958206, 50.0], [213.958099, 80.0], [214.966293, 70.0], [215.975006, 29.0], [216.982895, 17.0], [225.958603, 29.0], [231.968307, 86.0], [232.976395, 33.0], [244.740494, 14.0], [255.969193, 58.0], [257.981995, 15.0], [273.979492, 561.0], [274.986206, 181.0], [291.989807, 66.0], [303.98999, 41.0], [334.001312, 33.0], [335.009613, 32.0], [376.009796, 41.0], [394.022797, 174.0], [395.030396, 205.0], [412.033813, 92.0], [454.043488, 999.0], [466.038605, 33.0], [484.057587, 19.0], [508.052002, 16.0], [556.075989, 347.0], [574.08667, 348.0], [736.140503, 770.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 321.1705 Da; putative annotation: N/A; putative formula: C14H28NO5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12a-SA3-CC:scan:7711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350729", "EXTRACTSCAN": "29190", "SCANS": "29190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-9610000000-7e1ea68fd5e10144f59f"}, "peaks": [[53.417198, 81.0], [55.412601, 87.0], [59.012199, 144.0], [71.012299, 146.0], [72.008301, 90.0], [72.991402, 463.0], [75.007202, 395.0], [81.910599, 88.0], [85.028, 326.0], [86.910202, 92.0], [92.106697, 150.0], [92.111702, 205.0], [95.012901, 109.0], [101.0233, 106.0], [103.001999, 242.0], [112.987999, 108.0], [113.023102, 999.0], [126.754402, 102.0], [175.024307, 125.0], [225.171402, 92.0], [272.152893, 96.0], [283.226288, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309003 Sinapoylhexoside (isomer of 955) (delta mass: 618.3176 Da; putative annotation: N/A; putative formula: C34H46N6OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1003.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350730", "EXTRACTSCAN": "29191", "SCANS": "29191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-f97b9930f137fecf4182"}, "peaks": [[179.071396, 19.0], [190.021698, 19.0], [190.024094, 34.0], [190.026596, 47.0], [190.029099, 39.0], [190.031601, 23.0], [205.036697, 18.0], [205.039505, 50.0], [205.042297, 181.0], [205.045105, 487.0], [205.047897, 817.0], [205.050705, 999.0], [205.053497, 738.0], [205.056198, 417.0], [205.059006, 133.0], [205.061798, 38.0], [206.048401, 25.0], [206.051193, 42.0], [206.054001, 53.0], [206.056793, 40.0], [206.059601, 24.0], [221.079193, 19.0], [221.082306, 22.0], [223.050095, 20.0], [223.053299, 71.0], [223.056396, 144.0], [223.059601, 221.0], [223.062805, 217.0], [223.065903, 139.0], [223.069107, 66.0], [223.072205, 19.0], [247.054504, 44.0], [247.058197, 72.0], [247.061905, 84.0], [247.065506, 59.0], [247.069199, 32.0], [265.063904, 20.0], [265.067993, 35.0], [265.072113, 43.0], [265.076202, 32.0], [265.080292, 18.0], [325.089386, 27.0], [325.095001, 28.0], [325.100494, 19.0], [385.095001, 20.0], [385.102203, 44.0], [385.109406, 71.0], [385.116486, 77.0], [385.123688, 52.0], [385.13089, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 440.4139 Da; putative annotation: N/A; putative formula: C28H57OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.470000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:23305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350731", "EXTRACTSCAN": "29192", "SCANS": "29192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9300001000-2a7016758576ec945127"}, "peaks": [[59.0168, 140.0], [59.024399, 126.0], [59.0327, 71.0], [61.991001, 999.0], [62.009399, 33.0], [62.031898, 32.0], [71.016998, 324.0], [71.048599, 17.0], [85.030403, 112.0], [89.023804, 476.0], [95.0103, 39.0], [101.023499, 91.0], [101.033096, 20.0], [113.023003, 354.0], [119.034599, 265.0], [131.029404, 69.0], [143.037903, 24.0], [161.039902, 154.0], [601.515625, 99.0], [619.370605, 151.0], [619.41449, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 114.0668 Da; putative annotation: 2-Ethyl-2-hydroxybutyric acid; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:5649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350732", "EXTRACTSCAN": "29193", "SCANS": "29193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1920800000-538fc0f8085779e04252"}, "peaks": [[71.014603, 134.0], [89.0261, 75.0], [101.025703, 119.0], [113.024803, 42.0], [119.036499, 101.0], [131.078796, 91.0], [143.0345, 157.0], [161.038406, 50.0], [161.0439, 175.0], [161.049301, 84.0], [177.017303, 53.0], [179.057404, 380.0], [196.087708, 18.0], [221.068298, 147.0], [275.102295, 88.0], [277.109192, 154.0], [409.173309, 999.0], [455.083313, 28.0], [455.135986, 197.0], [455.151001, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 176.0323 Da; putative annotation: Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:5850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350733", "EXTRACTSCAN": "29194", "SCANS": "29194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9100000000-9c7aec47c303f413bd47"}, "peaks": [[71.012901, 81.0], [71.013199, 162.0], [71.013496, 247.0], [71.013802, 240.0], [71.014099, 152.0], [71.014397, 71.0], [72.992302, 146.0], [72.992599, 254.0], [72.992897, 336.0], [72.993202, 268.0], [72.9935, 158.0], [78.958603, 87.0], [78.959, 118.0], [78.959297, 96.0], [79.956703, 113.0], [79.9571, 183.0], [79.957397, 202.0], [79.957703, 138.0], [79.958099, 73.0], [80.9646, 119.0], [80.964897, 190.0], [80.965302, 199.0], [80.965599, 132.0], [80.966003, 66.0], [85.0289, 66.0], [85.029297, 106.0], [85.029701, 115.0], [85.029999, 77.0], [96.958603, 106.0], [96.959, 357.0], [96.959503, 682.0], [96.9599, 999.0], [96.960403, 909.0], [96.960899, 564.0], [96.961304, 245.0], [96.9618, 68.0], [113.023903, 60.0], [113.024498, 71.0], [138.968796, 64.0], [138.969604, 129.0], [138.970398, 198.0], [138.971207, 191.0], [138.971893, 122.0], [193.034195, 77.0], [193.0354, 104.0], [193.036697, 85.0], [198.992096, 59.0], [300.037109, 90.0], [300.039612, 119.0], [300.042114, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 779.4487 Da; putative annotation: N/A; putative formula: C51H61N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "958.505000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350734", "EXTRACTSCAN": "29195", "SCANS": "29195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3600000309-912a5a8d6242f01657f8"}, "peaks": [[67.779297, 64.0], [71.012604, 102.0], [73.028198, 15.0], [83.012703, 16.0], [85.028297, 25.0], [87.007599, 10.0], [89.023201, 155.0], [95.012398, 11.0], [97.005501, 23.0], [101.0233, 186.0], [103.038902, 17.0], [107.947502, 10.0], [113.023499, 89.0], [119.033897, 97.0], [125.023804, 21.0], [131.033997, 13.0], [143.034195, 111.0], [161.045105, 50.0], [163.060501, 63.0], [177.358002, 11.0], [179.055801, 46.0], [205.071503, 60.0], [242.568207, 12.0], [373.268707, 11.0], [504.564301, 12.0], [511.8367, 11.0], [604.388611, 41.0], [658.651306, 11.0], [750.445374, 424.0], [766.445984, 22.0], [912.498291, 999.0], [917.826782, 11.0], [958.508179, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 373.2462 Da; putative annotation: N/A; putative formula: C19H35NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "552.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B11_278:scan:2013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350735", "EXTRACTSCAN": "29196", "SCANS": "29196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9611020000-c3a3017f4b8215996aef"}, "peaks": [[50.174801, 76.0], [53.936001, 88.0], [56.4921, 78.0], [59.013, 999.0], [64.696999, 85.0], [71.013199, 305.0], [73.028801, 107.0], [85.028801, 244.0], [87.066101, 98.0], [89.024002, 166.0], [91.890503, 189.0], [95.013298, 124.0], [101.023903, 729.0], [103.585297, 103.0], [105.383698, 114.0], [113.024101, 280.0], [119.034798, 220.0], [143.034195, 135.0], [151.018906, 124.0], [161.044907, 125.0], [176.345703, 100.0], [214.0952, 127.0], [250.506699, 103.0], [256.680695, 125.0], [347.242889, 564.0], [509.295898, 755.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptan-3-one (delta mass: 102.1256 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_15-02:scan:1815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350736", "EXTRACTSCAN": "29197", "SCANS": "29197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-8985000000-9cf9b8492b35400ceee7"}, "peaks": [[54.758099, 87.0], [57.033798, 134.0], [57.160301, 68.0], [59.013, 78.0], [61.005901, 79.0], [62.723301, 94.0], [69.265297, 82.0], [71.837303, 70.0], [73.029099, 83.0], [73.094398, 76.0], [73.995399, 79.0], [76.022102, 96.0], [80.728401, 71.0], [83.049797, 327.0], [83.204803, 79.0], [85.065201, 109.0], [89.725998, 82.0], [92.938103, 83.0], [97.1828, 91.0], [99.0812, 100.0], [108.4561, 74.0], [112.985603, 337.0], [113.097198, 385.0], [119.119499, 81.0], [128.974792, 106.0], [149.060699, 215.0], [163.076401, 97.0], [164.842606, 101.0], [175.660599, 93.0], [180.401993, 94.0], [181.050903, 144.0], [193.159698, 254.0], [251.128998, 160.0], [253.270096, 96.0], [265.148193, 110.0], [275.23941, 85.0], [293.248993, 999.0], [294.252411, 166.0], [296.755188, 100.0], [298.870789, 91.0], [317.248596, 590.0], [318.252289, 119.0], [333.171387, 307.0], [353.270111, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 385.153 Da; putative annotation: N/A; putative formula: C22H27NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C1:scan:971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350737", "EXTRACTSCAN": "29198", "SCANS": "29198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9708040000-2fa612db870ff465895d"}, "peaks": [[55.036999, 109.0], [59.013401, 443.0], [67.216202, 90.0], [71.013603, 305.0], [73.029099, 149.0], [85.029602, 124.0], [89.024498, 211.0], [101.024696, 464.0], [106.510002, 92.0], [113.024696, 133.0], [118.190804, 101.0], [164.1521, 127.0], [168.0672, 128.0], [169.402496, 120.0], [317.043793, 134.0], [356.828613, 128.0], [361.166595, 999.0], [384.151886, 124.0], [485.363892, 142.0], [523.220276, 674.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 313.998 Da; putative annotation: N/A; putative formula: C5H6N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:SSA-20200429_neg_1:scan:914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350738", "EXTRACTSCAN": "29199", "SCANS": "29199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-3910000000-6a470490b9c81ee5228f"}, "peaks": [[75.007004, 162.0], [78.917503, 244.0], [83.048401, 130.0], [85.027802, 192.0], [87.007103, 222.0], [87.043198, 105.0], [89.411697, 103.0], [96.958199, 723.0], [99.007004, 139.0], [99.0438, 208.0], [101.022697, 129.0], [104.996597, 111.0], [109.065102, 93.0], [111.0438, 127.0], [113.023003, 139.0], [113.059196, 101.0], [115.002197, 134.0], [115.038696, 113.0], [117.017601, 138.0], [121.027802, 744.0], [123.043701, 106.0], [125.059898, 99.0], [126.493103, 111.0], [126.903198, 170.0], [127.038902, 106.0], [129.0177, 219.0], [129.306198, 98.0], [139.038101, 133.0], [139.757401, 94.0], [146.965195, 155.0], [147.028595, 196.0], [149.022903, 123.0], [151.039093, 137.0], [160.589798, 107.0], [163.001404, 128.0], [165.017899, 999.0], [167.069199, 104.0], [178.996796, 109.0], [185.0448, 128.0], [187.000702, 151.0], [193.013596, 115.0], [199.060104, 105.0], [201.0746, 218.0], [215.091507, 117.0], [229.072006, 142.0], [230.896103, 116.0], [235.059402, 112.0], [239.053497, 200.0], [272.039215, 118.0], [317.033203, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 221.0176 Da; putative annotation: N/A; putative formula: C9H8N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-rf:scan:4147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350739", "EXTRACTSCAN": "29200", "SCANS": "29200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-9812000000-5618851a6f4d54127a42"}, "peaks": [[44.994701, 137.0], [55.016701, 273.0], [59.011501, 683.0], [61.9879, 410.0], [71.0103, 273.0], [85.024803, 410.0], [86.029404, 137.0], [89.023201, 999.0], [90.023201, 410.0], [98.033302, 117.0], [99.0028, 117.0], [100.0093, 117.0], [101.0196, 137.0], [102.020699, 117.0], [113.018204, 547.0], [114.027496, 273.0], [119.030701, 683.0], [120.037102, 137.0], [126.907799, 117.0], [131.041504, 117.0], [132.027893, 137.0], [143.032196, 117.0], [144.040695, 137.0], [156.059998, 117.0], [158.984497, 137.0], [161.044907, 137.0], [162.052399, 137.0], [179.057693, 137.0], [180.054001, 273.0], [180.257706, 117.0], [206.063507, 117.0], [224.098495, 117.0], [244.133408, 117.0], [250.0784, 137.0], [257.0336, 117.0], [274.084595, 117.0], [283.118011, 117.0], [309.030701, 117.0], [310.108795, 117.0], [312.012512, 117.0], [314.073914, 117.0], [317.988892, 117.0], [339.329498, 117.0], [340.342499, 117.0], [356.013092, 117.0], [356.180206, 117.0], [377.270294, 117.0], [382.098206, 117.0], [400.127106, 137.0], [400.273285, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Hydroxy-2,2',3',4',5'-pentachlorobiphenyl (delta mass: 37.986 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.857000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:7249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350740", "EXTRACTSCAN": "29201", "SCANS": "29201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-1549000000-25e678f7c5aab8e9ff47"}, "peaks": [[43.000801, 59.0], [59.0126, 51.0], [61.9869, 59.0], [80.912003, 59.0], [86.850098, 51.0], [96.956497, 59.0], [99.920898, 51.0], [116.925697, 707.0], [127.0345, 51.0], [137.018997, 51.0], [156.893402, 51.0], [157.0448, 51.0], [159.005798, 51.0], [182.9814, 59.0], [187.994293, 51.0], [194.903107, 51.0], [196.933197, 51.0], [200.949295, 51.0], [203.056595, 51.0], [205.003799, 51.0], [206.087906, 51.0], [209.135498, 51.0], [257.933502, 59.0], [258.914093, 51.0], [271.075287, 51.0], [274.885712, 118.0], [276.855896, 59.0], [278.861206, 51.0], [281.243713, 51.0], [292.887085, 118.0], [293.905396, 118.0], [294.877197, 51.0], [296.876404, 51.0], [296.980499, 51.0], [300.970703, 51.0], [313.904694, 51.0], [314.841705, 51.0], [320.870087, 51.0], [322.96051, 51.0], [332.934509, 51.0], [339.218414, 118.0], [340.861389, 999.0], [341.056091, 51.0], [345.252808, 51.0], [358.614105, 51.0], [358.845703, 177.0], [361.416809, 51.0], [364.7052, 51.0], [377.030304, 51.0], [377.134003, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 71.931 Da; putative annotation: N/A; putative formula: CH-2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-11-ESIneg_01_30835:scan:1133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350741", "EXTRACTSCAN": "29202", "SCANS": "29202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ec-1209120000-5bbcb17fc9924d6c3523"}, "peaks": [[89.021599, 254.0], [191.033493, 319.0], [191.266907, 130.0], [192.998199, 266.0], [232.836105, 225.0], [353.085297, 236.0], [354.091705, 142.0], [371.094299, 999.0], [371.264496, 118.0], [371.328186, 118.0], [371.969513, 118.0], [374.668304, 189.0], [376.872101, 355.0], [443.20929, 136.0], [487.062408, 207.0], [533.153015, 402.0], [533.565308, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Etilefrine (delta mass: 8.9137 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:14706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350742", "EXTRACTSCAN": "29203", "SCANS": "29203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-da9094664b6cef1af6f8"}, "peaks": [[50.4473, 52.0], [51.202499, 42.0], [52.7836, 48.0], [54.422901, 46.0], [56.157799, 40.0], [56.854099, 41.0], [63.844501, 49.0], [71.549103, 48.0], [83.817802, 49.0], [99.009499, 58.0], [99.925697, 180.0], [101.951797, 287.0], [102.948799, 142.0], [115.920799, 245.0], [121.029602, 999.0], [121.688698, 58.0], [124.685501, 50.0], [130.943802, 55.0], [145.941696, 107.0], [162.102203, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 456.2127 Da; putative annotation: N/A; putative formula: C23H40N2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350743", "EXTRACTSCAN": "29204", "SCANS": "29204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9322000000-80b9306d47aa427d5bab"}, "peaks": [[55.0187, 96.0], [55.428501, 61.0], [59.013699, 624.0], [69.608803, 71.0], [71.013802, 544.0], [72.993401, 286.0], [73.029404, 85.0], [75.008797, 151.0], [75.151802, 71.0], [85.029999, 999.0], [87.009399, 110.0], [89.025101, 127.0], [95.014397, 134.0], [96.775101, 66.0], [99.0093, 186.0], [103.667702, 89.0], [113.025497, 875.0], [120.980499, 82.0], [153.031693, 188.0], [163.644501, 91.0], [175.026093, 100.0], [193.035904, 112.0], [211.134201, 636.0], [243.064194, 95.0], [267.524994, 75.0], [351.071503, 96.0], [364.480988, 82.0], [380.362396, 83.0], [387.165894, 675.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 200.2137 Da; putative annotation: N/A; putative formula: C9H24N6O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350744", "EXTRACTSCAN": "29205", "SCANS": "29205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-9401000000-8b6f4797cf6d93758492"}, "peaks": [[51.6791, 37.0], [55.018101, 79.0], [57.033699, 51.0], [59.0131, 808.0], [62.884602, 48.0], [71.013298, 391.0], [73.029099, 260.0], [76.241501, 48.0], [78.300102, 39.0], [79.490997, 42.0], [80.691803, 41.0], [83.013397, 144.0], [85.029198, 312.0], [89.023804, 141.0], [91.889397, 48.0], [96.220398, 48.0], [96.552902, 47.0], [99.008598, 117.0], [101.0243, 999.0], [113.024696, 170.0], [138.645493, 42.0], [149.901596, 46.0], [161.045807, 76.0], [215.712799, 50.0], [268.350189, 58.0], [285.434998, 50.0], [307.239594, 52.0], [361.259308, 369.0], [361.440399, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coelonin (delta mass: 161.9603 Da; putative annotation: N/A; putative formula: C8H2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_505:scan:6708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350745", "EXTRACTSCAN": "29206", "SCANS": "29206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-0190300000-c45d2396c310d5508787"}, "peaks": [[58.470798, 17.0], [64.378502, 20.0], [66.602402, 27.0], [68.023201, 20.0], [74.543098, 19.0], [77.642197, 18.0], [78.173203, 19.0], [78.985703, 24.0], [93.034698, 30.0], [133.552704, 18.0], [139.4664, 20.0], [151.978806, 71.0], [171.988693, 20.0], [192.102905, 70.0], [195.082001, 72.0], [196.978897, 17.0], [197.061096, 168.0], [211.076797, 44.0], [213.054993, 52.0], [215.033707, 20.0], [224.047897, 57.0], [226.041504, 38.0], [226.063797, 784.0], [238.063797, 69.0], [239.071503, 568.0], [240.080307, 61.0], [241.0867, 161.0], [258.053314, 332.0], [261.02179, 42.0], [272.068207, 23.0], [303.034607, 33.0], [304.040802, 27.0], [305.049408, 77.0], [361.035614, 63.0], [403.047394, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 14.0154 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350746", "EXTRACTSCAN": "29207", "SCANS": "29207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2930000000-90cc2a8192455d186008"}, "peaks": [[55.410999, 27.0], [58.028599, 45.0], [58.318001, 28.0], [59.0126, 162.0], [62.401501, 21.0], [71.012604, 79.0], [71.431702, 22.0], [81.854797, 24.0], [82.028702, 35.0], [83.012802, 50.0], [87.924004, 27.0], [89.0233, 53.0], [99.0075, 31.0], [100.0392, 999.0], [101.023201, 57.0], [101.923798, 57.0], [103.918999, 70.0], [112.039299, 267.0], [113.023399, 42.0], [114.054802, 48.0], [117.0979, 25.0], [124.039398, 47.0], [128.034302, 35.0], [131.729706, 23.0], [133.012894, 29.0], [136.039505, 92.0], [140.034195, 74.0], [142.050003, 84.0], [144.351593, 25.0], [154.050095, 109.0], [168.065704, 29.0], [187.098999, 27.0], [196.443695, 25.0], [201.710602, 25.0], [202.071793, 51.0], [204.086807, 145.0], [218.043304, 338.0], [234.098206, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 240.1363 Da; putative annotation: N/A; putative formula: C13H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350747", "EXTRACTSCAN": "29208", "SCANS": "29208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9611200000-9ceb0f0463f8c4169a25"}, "peaks": [[57.033699, 58.0], [59.012798, 463.0], [69.033501, 110.0], [71.012802, 857.0], [72.992104, 297.0], [73.028503, 247.0], [75.007698, 306.0], [85.028503, 412.0], [87.007698, 121.0], [87.043999, 53.0], [93.033699, 54.0], [95.049301, 81.0], [97.028603, 280.0], [99.007301, 68.0], [99.044098, 275.0], [101.023201, 108.0], [107.048897, 62.0], [109.028603, 67.0], [109.064796, 71.0], [111.043999, 112.0], [113.023399, 163.0], [115.0392, 537.0], [121.065002, 71.0], [123.044296, 102.0], [123.080498, 90.0], [125.059799, 117.0], [127.039597, 66.0], [133.064804, 90.0], [135.080597, 67.0], [137.059799, 98.0], [141.018097, 54.0], [149.060394, 65.0], [151.075394, 267.0], [159.029099, 74.0], [163.075699, 126.0], [165.055603, 49.0], [165.0914, 60.0], [175.0755, 63.0], [201.091904, 53.0], [220.104904, 190.0], [225.112198, 62.0], [255.123795, 162.0], [267.123199, 124.0], [271.11731, 131.0], [305.139313, 80.0], [323.149994, 103.0], [367.140106, 90.0], [381.115509, 60.0], [385.152191, 203.0], [417.181091, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 334.1389 Da; putative annotation: N/A; putative formula: C14H18N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350748", "EXTRACTSCAN": "29209", "SCANS": "29209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3910000000-6f551a1b04acf5eaa0ec"}, "peaks": [[51.934299, 36.0], [59.012798, 125.0], [60.266701, 35.0], [60.527401, 31.0], [69.201401, 35.0], [71.012802, 114.0], [78.958, 38.0], [82.467598, 34.0], [85.028297, 41.0], [86.758301, 33.0], [87.0075, 55.0], [89.023598, 259.0], [97.616798, 35.0], [101.0233, 159.0], [113.023399, 168.0], [128.034103, 86.0], [131.033905, 76.0], [134.2285, 32.0], [141.065994, 100.0], [143.034302, 40.0], [149.044601, 66.0], [159.029099, 33.0], [159.077301, 69.0], [161.0457, 31.0], [169.026901, 41.0], [169.060501, 52.0], [171.076797, 999.0], [175.023605, 99.0], [179.055206, 74.0], [199.037506, 72.0], [200.057297, 64.0], [213.087708, 43.0], [225.280106, 32.0], [231.0979, 88.0], [245.164902, 39.0], [290.087891, 75.0], [335.08371, 53.0], [483.13739, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 346.1484 Da; putative annotation: N/A; putative formula: C23H23OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:4900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350749", "EXTRACTSCAN": "29210", "SCANS": "29210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-559f4551bac7af64982a"}, "peaks": [[59.013302, 45.0], [71.014297, 91.0], [73.0299, 91.0], [74.035004, 45.0], [79.014603, 45.0], [89.022003, 91.0], [90.025902, 39.0], [91.027496, 45.0], [97.026901, 136.0], [98.035896, 45.0], [99.030602, 45.0], [101.020798, 290.0], [102.020599, 91.0], [103.028, 91.0], [104.031898, 45.0], [113.023697, 91.0], [115.0392, 45.0], [121.039398, 45.0], [125.022102, 91.0], [143.041, 181.0], [144.039505, 91.0], [145.037994, 136.0], [146.041702, 45.0], [156.040802, 39.0], [161.043198, 999.0], [162.048798, 790.0], [163.0522, 894.0], [164.0569, 136.0], [165.055695, 91.0], [179.053604, 653.0], [180.061096, 136.0], [181.061996, 550.0], [182.069397, 91.0], [183.070206, 45.0], [263.086792, 91.0], [264.081604, 91.0], [265.087402, 91.0], [266.08371, 91.0], [267.072693, 45.0], [280.971802, 45.0], [281.0849, 45.0], [283.098389, 91.0], [287.515991, 39.0], [294.0849, 39.0], [341.113403, 91.0], [342.118591, 45.0], [343.109711, 91.0], [344.117889, 45.0], [344.97879, 45.0], [345.106689, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 709.6599 Da; putative annotation: N/A; putative formula: C45H83N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.705000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350750", "EXTRACTSCAN": "29211", "SCANS": "29211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9800000000-ac4fc71b80a16e110733"}, "peaks": [[71.012802, 688.0], [72.992203, 22.0], [73.028397, 37.0], [78.958, 20.0], [83.012802, 30.0], [85.028503, 65.0], [87.007896, 48.0], [89.023499, 999.0], [95.013, 39.0], [96.7388, 11.0], [99.007797, 11.0], [101.023598, 802.0], [113.023697, 358.0], [119.034401, 268.0], [125.023697, 14.0], [131.034393, 51.0], [143.034805, 71.0], [149.045502, 29.0], [152.995605, 29.0], [161.045395, 91.0], [179.056, 46.0], [237.221802, 16.0], [263.238708, 15.0], [281.247986, 23.0], [337.310211, 14.0], [365.341705, 69.0], [380.386902, 12.0], [381.372986, 53.0], [406.405914, 37.0], [501.334991, 12.0], [614.621582, 12.0], [632.632385, 12.0], [644.625793, 16.0], [662.647522, 155.0], [824.695984, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 155.9576 Da; putative annotation: N/A; putative formula: C2H8P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_G:scan:3594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350751", "EXTRACTSCAN": "29212", "SCANS": "29212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9323000000-e412b6f064b624e74db3"}, "peaks": [[78.957603, 958.0], [96.968201, 999.0], [119.0158, 17.0], [138.978806, 39.0], [150.979202, 32.0], [156.935394, 480.0], [168.989899, 28.0], [174.946198, 36.0], [180.990097, 15.0], [199.001205, 43.0], [216.902603, 96.0], [234.913605, 250.0], [240.957199, 59.0], [259.022614, 89.0], [264.957092, 39.0], [282.967987, 88.0], [300.97879, 181.0], [318.935699, 19.0], [324.926208, 17.0], [342.935303, 141.0], [360.945709, 194.0], [361.946899, 17.0], [370.869904, 27.0], [378.855896, 26.0], [378.956512, 28.0], [396.865997, 52.0], [414.823395, 19.0], [415.286713, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 223.0687 Da; putative annotation: N/A; putative formula: C7H13NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "568.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A5:scan:831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350752", "EXTRACTSCAN": "29213", "SCANS": "29213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0901000000-902a0a970d887a7933d3"}, "peaks": [[71.109497, 43.0], [81.206299, 46.0], [83.154099, 46.0], [87.900497, 44.0], [91.311897, 44.0], [112.085602, 46.0], [126.184799, 39.0], [130.522003, 45.0], [134.037994, 52.0], [135.045105, 79.0], [137.550507, 50.0], [149.060806, 402.0], [161.060303, 51.0], [165.055695, 541.0], [167.071304, 898.0], [168.641296, 44.0], [179.071198, 999.0], [221.082504, 184.0], [315.123413, 319.0], [327.123413, 67.0], [355.577606, 58.0], [363.144592, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 70.9892 Da; putative annotation: N/A; putative formula: C2H2NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:5107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350753", "EXTRACTSCAN": "29214", "SCANS": "29214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-39600d3a896432f37305"}, "peaks": [[56.165798, 42.0], [63.153, 40.0], [65.016403, 41.0], [66.360603, 40.0], [72.054901, 47.0], [91.912399, 45.0], [96.355797, 41.0], [121.029602, 102.0], [125.254501, 41.0], [128.234695, 44.0], [129.019699, 64.0], [130.791199, 45.0], [149.0242, 228.0], [150.027802, 56.0], [151.040207, 125.0], [177.019196, 999.0], [178.022995, 149.0], [182.862198, 53.0], [183.4048, 48.0], [194.635406, 48.0], [198.292694, 44.0], [217.926193, 48.0], [221.009201, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 94.0152 Da; putative annotation: N/A; putative formula: H-2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:5819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350754", "EXTRACTSCAN": "29215", "SCANS": "29215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-5900000000-45c8a17a5108b0f122cd"}, "peaks": [[51.0429, 44.0], [51.558201, 41.0], [53.337898, 52.0], [54.369301, 42.0], [59.737701, 44.0], [67.0289, 44.0], [70.103203, 55.0], [72.992699, 86.0], [73.029198, 79.0], [81.034401, 202.0], [83.013702, 190.0], [91.551399, 50.0], [93.034599, 87.0], [95.287399, 51.0], [95.867699, 56.0], [97.029404, 295.0], [99.045197, 351.0], [99.536797, 59.0], [111.008904, 127.0], [115.040398, 95.0], [125.024498, 999.0], [126.027802, 102.0], [127.003899, 124.0], [141.176804, 53.0], [143.035294, 176.0], [153.019501, 109.0], [157.050903, 99.0], [159.029999, 451.0], [173.045807, 82.0], [173.052994, 62.0], [177.020004, 73.0], [187.024506, 330.0], [200.071701, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 338.1008 Da; putative annotation: N/A; putative formula: C9H18N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:3179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350755", "EXTRACTSCAN": "29216", "SCANS": "29216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-6901010000-2639387f5e7208ae834e"}, "peaks": [[59.012501, 430.0], [59.994598, 69.0], [69.809097, 69.0], [71.012299, 205.0], [75.0075, 171.0], [79.937302, 73.0], [85.027901, 534.0], [87.007599, 110.0], [89.023201, 90.0], [91.803299, 82.0], [94.584198, 83.0], [95.012497, 162.0], [99.007202, 162.0], [113.023003, 578.0], [117.139603, 78.0], [137.059601, 224.0], [138.178604, 76.0], [149.5466, 92.0], [163.039307, 554.0], [167.086594, 88.0], [173.0448, 247.0], [175.0242, 130.0], [181.050003, 999.0], [337.092499, 176.0], [337.200104, 197.0], [339.1409, 80.0], [377.130005, 84.0], [439.585693, 84.0], [445.252502, 81.0], [513.127075, 524.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dihydroxy-1,3-dimethylimidazolidin-2-one (delta mass: 58.0037 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048158TP48_3Philic_P3b3_01_14261:scan:2937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350756", "EXTRACTSCAN": "29217", "SCANS": "29217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-5a321e55883994c36ed2"}, "peaks": [[20.607201, 31.0], [40.017601, 87.0], [40.192101, 48.0], [41.998402, 387.0], [42.087399, 36.0], [42.304199, 32.0], [43.018299, 199.0], [44.014198, 123.0], [58.159302, 39.0], [70.0308, 72.0], [74.482101, 26.0], [75.009499, 109.0], [79.957901, 271.0], [83.024902, 94.0], [87.044899, 90.0], [87.056198, 602.0], [87.305496, 24.0], [87.320099, 36.0], [87.375801, 24.0], [88.0401, 999.0], [88.183296, 51.0], [88.429298, 29.0], [88.466599, 24.0], [88.591301, 27.0], [90.545502, 43.0], [96.009399, 165.0], [98.025299, 141.0], [99.927696, 104.0], [106.982697, 94.0], [114.019897, 440.0], [116.050499, 80.0], [118.970398, 138.0], [119.975098, 109.0], [121.072899, 39.0], [124.007202, 170.0], [125.029602, 63.0], [129.064499, 114.0], [129.091507, 39.0], [129.574707, 36.0], [135.033905, 65.0], [137.395996, 26.0], [154.947906, 82.0], [158.121094, 63.0], [160.050797, 32.0], [161.004501, 77.0], [165.101303, 46.0], [173.074005, 53.0], [173.093399, 56.0], [184.223404, 29.0], [185.055206, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 270.1626 Da; putative annotation: N/A; putative formula: C11H22N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301336_JF_TARA_TREC_SPE_DOM_008_Z00_PPL_2_Neg:scan:2563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350757", "EXTRACTSCAN": "29218", "SCANS": "29218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-9212300000-63cfe9a31c21ce508c2c"}, "peaks": [[57.0336, 362.0], [59.012901, 674.0], [71.012802, 219.0], [71.049202, 167.0], [72.992203, 302.0], [73.028397, 610.0], [78.918098, 327.0], [79.956398, 407.0], [80.915901, 453.0], [80.964203, 757.0], [83.049301, 233.0], [85.028503, 205.0], [87.007896, 328.0], [95.0494, 178.0], [96.959099, 619.0], [97.028198, 183.0], [97.064903, 168.0], [99.044403, 220.0], [109.064903, 191.0], [111.044502, 243.0], [113.023598, 208.0], [116.928001, 187.0], [125.059998, 185.0], [126.904602, 356.0], [135.080704, 184.0], [139.0755, 183.0], [151.076202, 155.0], [165.091904, 179.0], [218.804703, 460.0], [243.174393, 148.0], [269.155396, 149.0], [287.166107, 143.0], [287.202087, 156.0], [299.165009, 209.0], [313.181793, 206.0], [313.217194, 146.0], [325.181305, 193.0], [331.192505, 186.0], [343.19281, 202.0], [357.169189, 171.0], [357.209686, 148.0], [375.219086, 236.0], [387.180695, 169.0], [401.189392, 179.0], [401.240387, 187.0], [419.164398, 143.0], [419.204987, 311.0], [419.249603, 277.0], [463.189789, 712.0], [463.234802, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 24.9718 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_2-neg_2ndbatch:scan:17152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350758", "EXTRACTSCAN": "29219", "SCANS": "29219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-ee65e589be707ce5fb41"}, "peaks": [[59.190601, 125.0], [60.2864, 54.0], [68.829803, 10.0], [80.902702, 24.0], [83.1632, 87.0], [97.140701, 53.0], [110.975899, 27.0], [118.011803, 14.0], [120.977798, 46.0], [127.010201, 146.0], [129.0961, 44.0], [133.162704, 30.0], [140.110794, 17.0], [141.064697, 54.0], [143.922501, 29.0], [149.023102, 43.0], [155.226196, 15.0], [156.9505, 70.0], [157.969299, 195.0], [158.989304, 999.0], [160.030701, 72.0], [160.9617, 195.0], [162.007294, 423.0], [162.767105, 41.0], [172.1026, 18.0], [173.024994, 24.0], [175.0215, 57.0], [187.022903, 43.0], [202.019608, 18.0], [203.014008, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 11.9306 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.966000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_34_Col_Amb_3h_5ul_ddms2:scan:1647", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350759", "EXTRACTSCAN": "29220", "SCANS": "29220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05xr-8900000000-2e98885af2b671dcb980"}, "peaks": [[50.664398, 36.0], [55.017799, 134.0], [55.641499, 37.0], [57.033501, 42.0], [59.012699, 683.0], [64.377602, 33.0], [65.444397, 37.0], [67.0177, 66.0], [68.997101, 99.0], [69.033501, 48.0], [71.012703, 837.0], [72.991997, 520.0], [73.028397, 99.0], [75.007599, 999.0], [83.012703, 172.0], [85.028297, 63.0], [87.0075, 416.0], [89.023201, 97.0], [96.991898, 85.0], [99.0075, 377.0], [101.023201, 68.0], [103.002602, 41.0], [111.0075, 177.0], [112.986702, 198.0], [113.023399, 69.0], [115.002502, 824.0], [117.018097, 118.0], [117.154099, 34.0], [118.965103, 92.0], [124.9869, 121.0], [127.002502, 69.0], [129.018097, 251.0], [129.294495, 34.0], [130.942398, 38.0], [130.964996, 619.0], [133.013199, 51.0], [136.651001, 34.0], [142.997406, 254.0], [145.013107, 153.0], [148.975494, 255.0], [154.997498, 104.0], [158.949997, 109.0], [158.960007, 670.0], [159.667297, 36.0], [173.008102, 53.0], [175.023697, 66.0], [176.970596, 382.0], [183.3936, 37.0], [204.965698, 101.0], [205.034698, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 223.0361 Da; putative annotation: N/A; putative formula: C5H10N3O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:6667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350760", "EXTRACTSCAN": "29221", "SCANS": "29221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-2922100000-5b88106c711dcc00ded9"}, "peaks": [[45.996201, 50.0], [59.009899, 101.0], [61.986301, 549.0], [73.0252, 101.0], [74.026703, 50.0], [83.006699, 50.0], [89.019798, 151.0], [90.023697, 50.0], [97.024803, 201.0], [98.029602, 50.0], [101.0187, 494.0], [102.031197, 101.0], [113.0187, 101.0], [115.035698, 101.0], [119.035698, 101.0], [120.036003, 43.0], [125.024902, 101.0], [126.023201, 43.0], [143.030899, 201.0], [144.037796, 50.0], [160.540894, 50.0], [161.039902, 999.0], [161.546799, 50.0], [162.047394, 686.0], [179.044907, 597.0], [180.054306, 303.0], [184.480804, 50.0], [221.068802, 252.0], [222.079193, 50.0], [236.1129, 50.0], [263.077911, 151.0], [264.077301, 151.0], [281.087891, 101.0], [282.08551, 151.0], [323.086304, 50.0], [324.100098, 50.0], [341.117798, 101.0], [342.109985, 151.0], [366.1633, 50.0], [383.112, 319.0], [384.122192, 597.0], [408.116089, 43.0], [425.134705, 101.0], [426.120514, 252.0], [443.122101, 43.0], [444.113708, 50.0], [486.099609, 50.0], [503.139893, 50.0], [504.174408, 101.0], [564.090576, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 162.0524 Da; putative annotation: N/A; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:4866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350761", "EXTRACTSCAN": "29222", "SCANS": "29222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-1901010000-cc7ac718acd3b1e8fbad"}, "peaks": [[67.018303, 49.0], [85.029404, 85.0], [88.542397, 36.0], [93.034401, 123.0], [100.320602, 40.0], [111.045097, 50.0], [135.045303, 699.0], [151.412704, 39.0], [158.489899, 40.0], [161.024704, 121.0], [173.044495, 113.0], [179.034805, 384.0], [191.039993, 79.0], [191.056198, 999.0], [284.762512, 40.0], [327.991699, 43.0], [341.086304, 126.0], [353.086212, 163.0], [449.658295, 38.0], [515.141113, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 218.167 Da; putative annotation: N/A; putative formula: C15H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:3371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350762", "EXTRACTSCAN": "29223", "SCANS": "29223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-9001000000-a9e0f668dff96bd67ea8"}, "peaks": [[55.017601, 51.0], [57.033298, 223.0], [59.012501, 199.0], [69.8965, 39.0], [71.012398, 305.0], [72.991699, 164.0], [73.027901, 56.0], [75.002998, 43.0], [75.007401, 999.0], [78.957497, 55.0], [83.012398, 104.0], [85.028099, 794.0], [87.007202, 94.0], [87.043701, 82.0], [94.979301, 71.0], [95.012398, 65.0], [99.007103, 60.0], [113.023003, 274.0], [179.483002, 45.0], [217.158798, 102.0], [393.190796, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 163.0071 Da; putative annotation: N/A; putative formula: C4HN7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.40.LWS1_neg:scan:1820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350763", "EXTRACTSCAN": "29224", "SCANS": "29224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-98c67ca6646c7d00262b"}, "peaks": [[80.024597, 49.0], [95.049797, 49.0], [101.024902, 86.0], [113.024399, 162.0], [122.0373, 999.0], [123.044197, 277.0], [125.023697, 98.0], [150.041306, 56.0], [161.045502, 131.0], [164.070694, 70.0], [165.053894, 121.0], [166.086807, 52.0], [169.015198, 133.0], [192.103302, 121.0], [282.084198, 68.0], [285.097687, 54.0], [328.102112, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Cyanoamino-4,6-dihydroxypyrimidine (delta mass: 104.0962 Da; putative annotation: N/A; putative formula: C9H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18503_NEG:scan:4923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350764", "EXTRACTSCAN": "29225", "SCANS": "29225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-0960000000-a2d034205d9d1ef90e70"}, "peaks": [[87.008301, 11.0], [92.995399, 50.0], [104.995796, 54.0], [109.065804, 32.0], [128.995895, 26.0], [141.128494, 213.0], [142.992599, 82.0], [151.017303, 59.0], [152.996201, 11.0], [162.999802, 11.0], [166.992599, 52.0], [167.143799, 88.0], [169.087097, 38.0], [170.987701, 267.0], [171.023804, 15.0], [183.139099, 11.0], [186.999893, 24.0], [187.098206, 41.0], [187.134003, 999.0], [190.993698, 63.0], [193.123398, 193.0], [194.987595, 125.0], [195.005997, 23.0], [209.192001, 14.0], [211.114304, 16.0], [211.134003, 225.0], [211.152893, 15.0], [211.169998, 24.0], [211.207001, 12.0], [212.008194, 64.0], [214.994202, 238.0], [215.014206, 16.0], [235.000793, 87.0], [237.185806, 26.0], [254.984695, 162.0], [255.007797, 62.0], [255.033798, 11.0], [255.064896, 42.0], [255.123993, 496.0], [255.160202, 80.0], [255.196701, 227.0], [255.233902, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 15.0126 Da; putative annotation: N/A; putative formula: HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_35_HILICneg:scan:10540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350765", "EXTRACTSCAN": "29226", "SCANS": "29226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ntl-9500000000-6cd37a1c80d2ef663113"}, "peaks": [[44.998299, 528.0], [51.467201, 51.0], [55.0191, 69.0], [59.013901, 840.0], [68.996002, 311.0], [71.014, 631.0], [73.0298, 260.0], [80.916496, 56.0], [83.013603, 47.0], [84.990501, 46.0], [85.029602, 122.0], [86.986298, 220.0], [89.024498, 670.0], [92.919998, 244.0], [93.034599, 91.0], [97.029198, 49.0], [101.024498, 687.0], [112.985703, 999.0], [112.998398, 75.0], [113.024399, 90.0], [114.936501, 119.0], [115.040703, 57.0], [116.934898, 121.0], [119.035599, 123.0], [131.035294, 66.0], [136.910797, 125.0], [163.061295, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 400.1136 Da; putative annotation: N/A; putative formula: C18H28N2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:10526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350766", "EXTRACTSCAN": "29227", "SCANS": "29227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-4930000000-a5c2da785051a756df89"}, "peaks": [[57.2612, 48.0], [59.013199, 324.0], [61.987801, 66.0], [63.959499, 55.0], [64.182701, 50.0], [67.5886, 59.0], [71.013298, 215.0], [71.3368, 59.0], [71.952301, 52.0], [73.028999, 154.0], [82.649002, 53.0], [85.028999, 85.0], [87.030197, 55.0], [89.0242, 245.0], [90.9226, 46.0], [90.964897, 59.0], [96.560097, 55.0], [101.024399, 283.0], [103.039902, 170.0], [104.308998, 60.0], [107.139801, 64.0], [112.985802, 72.0], [113.024399, 129.0], [116.7211, 53.0], [119.585899, 51.0], [121.029297, 98.0], [125.0243, 315.0], [133.055695, 56.0], [137.024399, 537.0], [150.032196, 118.0], [151.039902, 75.0], [163.040298, 69.0], [163.061203, 133.0], [165.055695, 388.0], [169.014008, 121.0], [174.956207, 227.0], [195.065994, 130.0], [197.157898, 58.0], [199.076202, 55.0], [227.071304, 999.0], [228.074799, 177.0], [242.943802, 76.0], [260.477386, 62.0], [267.123901, 65.0], [300.027008, 71.0], [300.997711, 68.0], [301.034607, 84.0], [463.911407, 61.0], [544.875977, 63.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 49.9558 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Amygdala_14_HILICneg:scan:2762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350767", "EXTRACTSCAN": "29228", "SCANS": "29228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-4920000000-e22f93fac38e3132de21"}, "peaks": [[57.0345, 214.0], [59.014198, 106.0], [66.958504, 103.0], [71.014198, 186.0], [77.672997, 99.0], [80.594398, 122.0], [85.0298, 108.0], [99.009102, 999.0], [110.593803, 112.0], [111.008797, 261.0], [112.988297, 983.0], [125.900497, 427.0], [127.898102, 669.0], [129.019806, 252.0], [142.997894, 194.0], [173.009903, 493.0], [173.773605, 110.0], [178.992706, 151.0], [180.831299, 201.0], [206.989807, 122.0], [209.804306, 120.0], [225.776596, 115.0], [226.995697, 548.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 280.0579 Da; putative annotation: N/A; putative formula: C13H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350768", "EXTRACTSCAN": "29229", "SCANS": "29229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06e9-9411100000-a549213edb77b97fdb82"}, "peaks": [[50.0121, 49.0], [59.012501, 999.0], [64.558899, 57.0], [69.033203, 942.0], [69.841797, 259.0], [70.089401, 47.0], [71.012398, 302.0], [73.028297, 404.0], [77.386002, 64.0], [83.012604, 121.0], [88.982597, 49.0], [89.023399, 69.0], [95.048897, 266.0], [96.778297, 76.0], [101.023003, 243.0], [113.022697, 104.0], [117.032799, 148.0], [121.027901, 86.0], [121.0644, 472.0], [123.043701, 94.0], [133.047897, 53.0], [165.054596, 283.0], [165.066299, 54.0], [183.064804, 90.0], [195.938995, 60.0], [209.044006, 86.0], [243.404694, 59.0], [283.061096, 368.0], [283.087402, 56.0], [311.055695, 525.0], [387.128387, 118.0], [431.097809, 503.0], [431.231506, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 760.4736 Da; putative annotation: N/A; putative formula: C39H64N6O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1101.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8421:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350769", "EXTRACTSCAN": "29230", "SCANS": "29230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7910000100-4c9bafe3c60afc7818a0"}, "peaks": [[75.013, 22.0], [82.218201, 20.0], [85.0326, 49.0], [89.023697, 56.0], [93.810303, 23.0], [101.023399, 235.0], [109.033699, 28.0], [112.016502, 47.0], [113.0242, 240.0], [119.034599, 69.0], [125.0214, 114.0], [127.644501, 25.0], [131.032593, 356.0], [143.013397, 26.0], [143.031296, 105.0], [143.097, 25.0], [145.054596, 50.0], [149.030899, 21.0], [159.024094, 31.0], [161.0448, 304.0], [179.054199, 329.0], [221.067505, 135.0], [233.066498, 52.0], [245.057693, 37.0], [263.075806, 168.0], [273.026703, 26.0], [298.03479, 25.0], [323.100311, 141.0], [324.094299, 62.0], [433.816101, 21.0], [585.368591, 33.0], [600.004211, 24.0], [603.417786, 23.0], [629.35791, 21.0], [657.205811, 36.0], [730.25061, 20.0], [731.436279, 209.0], [762.458191, 19.0], [762.498596, 37.0], [893.490723, 34.0], [894.490112, 35.0], [910.502686, 49.0], [923.44989, 20.0], [923.510803, 22.0], [942.088684, 21.0], [1054.232544, 20.0], [1055.548584, 999.0], [1055.974243, 21.0], [1056.553467, 453.0], [1060.737793, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 214.1004 Da; putative annotation: N/A; putative formula: C7H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350770", "EXTRACTSCAN": "29231", "SCANS": "29231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9710120000-8327b87a883409548c00"}, "peaks": [[57.033501, 113.0], [59.012901, 331.0], [67.017899, 82.0], [69.033401, 76.0], [71.012901, 467.0], [72.992203, 225.0], [73.028397, 522.0], [75.007698, 183.0], [80.915802, 76.0], [83.013, 85.0], [85.028503, 302.0], [87.007896, 242.0], [87.044197, 128.0], [89.023598, 102.0], [95.049103, 123.0], [97.028702, 185.0], [99.008102, 111.0], [99.044197, 180.0], [101.023499, 295.0], [107.049103, 106.0], [111.007698, 72.0], [111.044403, 146.0], [113.023697, 153.0], [116.927803, 117.0], [121.065201, 85.0], [123.044601, 102.0], [125.0243, 82.0], [125.059601, 87.0], [126.904404, 75.0], [127.039299, 117.0], [137.060303, 85.0], [139.039597, 100.0], [139.075897, 82.0], [141.055496, 72.0], [143.034698, 88.0], [151.039001, 119.0], [160.842102, 115.0], [162.837906, 86.0], [182.082199, 297.0], [183.085403, 197.0], [191.072601, 82.0], [205.086304, 74.0], [212.0923, 134.0], [213.095596, 73.0], [219.039307, 476.0], [303.152893, 100.0], [487.23819, 640.0], [509.205688, 85.0], [519.264282, 999.0], [555.255188, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 95.079 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:1023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350771", "EXTRACTSCAN": "29232", "SCANS": "29232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9213000000-53dfe2e6cfffa6b14087"}, "peaks": [[78.957497, 999.0], [80.9618, 13.0], [87.007202, 39.0], [96.967903, 695.0], [96.983398, 14.0], [98.972198, 16.0], [111.018204, 70.0], [112.022003, 50.0], [116.033501, 45.0], [124.0056, 17.0], [138.978394, 64.0], [139.981796, 15.0], [150.978302, 53.0], [151.981598, 29.0], [186.038406, 11.0], [192.988602, 22.0], [193.992004, 22.0], [210.999695, 71.0], [212.002808, 70.0], [280.020813, 13.0], [281.023804, 61.0], [306.104095, 19.0], [324.029602, 674.0], [324.117188, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 160.9563 Da; putative annotation: N/A; putative formula: C7H-1NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:4372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350772", "EXTRACTSCAN": "29233", "SCANS": "29233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-6963000000-c9ad275efe3a63b5e6b6"}, "peaks": [[50.119999, 63.0], [55.8708, 68.0], [59.013199, 847.0], [59.938999, 67.0], [66.760201, 75.0], [71.013397, 411.0], [87.635101, 72.0], [89.024101, 729.0], [89.119202, 73.0], [90.027496, 96.0], [96.305298, 102.0], [99.794899, 81.0], [100.852097, 91.0], [101.0243, 544.0], [101.481499, 80.0], [102.039703, 80.0], [103.920197, 87.0], [107.050499, 113.0], [111.953003, 77.0], [113.024498, 331.0], [119.035004, 358.0], [127.944, 171.0], [129.055801, 403.0], [131.035202, 91.0], [133.028702, 79.0], [136.725098, 91.0], [141.749603, 92.0], [146.961105, 147.0], [171.492096, 80.0], [171.932907, 82.0], [174.9561, 243.0], [177.019302, 108.0], [179.035202, 247.0], [191.035507, 145.0], [205.013596, 112.0], [217.014099, 145.0], [220.006699, 999.0], [221.009003, 181.0], [231.460007, 79.0], [234.718201, 87.0], [238.017303, 300.0], [239.103195, 81.0], [249.412201, 79.0], [263.995392, 125.0], [280.42749, 82.0], [282.006714, 430.0], [283.01181, 113.0], [304.946503, 91.0], [309.118805, 887.0], [310.122894, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 92.0165 Da; putative annotation: N/A; putative formula: H4N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350773", "EXTRACTSCAN": "29234", "SCANS": "29234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9103000000-6f105b6244d835048f5e"}, "peaks": [[71.013298, 21.0], [79.956902, 28.0], [80.964699, 29.0], [95.952003, 14.0], [96.959999, 999.0], [101.024399, 12.0], [109.029404, 64.0], [138.970596, 55.0], [150.970596, 14.0], [241.002304, 109.0], [351.039215, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 300.1367 Da; putative annotation: N/A; putative formula: C11H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ157_neg_1:scan:2092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350774", "EXTRACTSCAN": "29235", "SCANS": "29235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-9531400000-58959957cbbee5a28535"}, "peaks": [[57.0336, 330.0], [59.012798, 489.0], [71.013, 138.0], [71.049301, 120.0], [72.992203, 212.0], [73.028603, 212.0], [75.007797, 110.0], [80.915901, 104.0], [83.0495, 159.0], [85.028603, 145.0], [87.007896, 261.0], [87.044403, 124.0], [95.049301, 110.0], [96.959, 281.0], [97.028297, 128.0], [97.065399, 112.0], [109.065201, 147.0], [111.044197, 128.0], [111.081001, 103.0], [113.023499, 120.0], [116.927597, 131.0], [121.0653, 117.0], [123.080704, 104.0], [125.024002, 113.0], [125.059998, 115.0], [135.080902, 138.0], [137.0961, 123.0], [139.039398, 116.0], [151.076096, 97.0], [161.096802, 113.0], [163.075897, 127.0], [217.1241, 120.0], [218.779907, 417.0], [229.160797, 94.0], [255.175903, 128.0], [271.134308, 103.0], [281.155487, 95.0], [281.191711, 99.0], [299.165405, 129.0], [299.201202, 95.0], [317.140503, 94.0], [317.177307, 93.0], [325.181793, 115.0], [343.192505, 105.0], [361.204803, 122.0], [387.183899, 125.0], [405.193298, 206.0], [431.168213, 127.0], [449.17749, 237.0], [493.166992, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 174.1781 Da; putative annotation: N/A; putative formula: C14H22O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B11_278:scan:2061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350775", "EXTRACTSCAN": "29236", "SCANS": "29236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9307000000-9dc3c40bf2ee87f5b9b8"}, "peaks": [[53.860001, 42.0], [55.0182, 120.0], [59.0131, 754.0], [60.9744, 52.0], [71.013199, 385.0], [73.0289, 201.0], [78.965302, 58.0], [83.013397, 119.0], [85.0289, 232.0], [86.000801, 52.0], [89.0243, 76.0], [99.008904, 49.0], [101.0242, 595.0], [113.0243, 148.0], [116.050598, 37.0], [142.027802, 43.0], [153.706894, 38.0], [161.045105, 79.0], [222.421997, 42.0], [333.227814, 999.0], [333.263489, 327.0], [335.258698, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 341.2933 Da; putative annotation: N/A; putative formula: C20H39NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:7396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350776", "EXTRACTSCAN": "29237", "SCANS": "29237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ds-9100130000-88cc98c104313966c5f4"}, "peaks": [[50.671501, 43.0], [55.017601, 71.0], [57.033298, 138.0], [59.012501, 104.0], [71.012398, 144.0], [72.9916, 137.0], [74.0233, 504.0], [75.007301, 771.0], [85.028099, 684.0], [87.007202, 53.0], [87.055801, 42.0], [91.804604, 84.0], [99.0075, 74.0], [113.022797, 329.0], [181.488495, 45.0], [238.181198, 93.0], [240.196899, 66.0], [268.503204, 44.0], [340.285095, 72.0], [448.307312, 562.0], [516.318176, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 92.0376 Da; putative annotation: N/A; putative formula: C5H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D005d0:scan:2983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350777", "EXTRACTSCAN": "29238", "SCANS": "29238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-2971000000-e515f4188de9ded4a20d"}, "peaks": [[65.013, 165.0], [66.0084, 166.0], [75.251404, 64.0], [80.804001, 57.0], [82.039803, 131.0], [90.008301, 82.0], [91.497704, 61.0], [102.746101, 71.0], [106.039902, 999.0], [107.035004, 164.0], [130.039795, 99.0], [131.035599, 164.0], [144.056, 103.0], [145.050903, 114.0], [157.052094, 86.0], [169.049698, 78.0], [171.067307, 155.0], [172.062393, 113.0], [177.375397, 75.0], [181.051193, 84.0], [189.278305, 70.0], [197.830597, 73.0], [210.078293, 112.0], [211.0737, 118.0], [222.078094, 96.0], [224.093399, 119.0], [225.090393, 84.0], [235.073105, 105.0], [236.092407, 119.0], [237.087601, 83.0], [248.095001, 136.0], [249.089706, 127.0], [252.099701, 101.0], [263.104706, 200.0], [275.108307, 129.0], [276.100189, 90.0], [290.118195, 236.0], [291.114014, 104.0], [316.984589, 92.0], [317.12561, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 512.2981 Da; putative annotation: N/A; putative formula: C25H32N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:12192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350778", "EXTRACTSCAN": "29239", "SCANS": "29239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6970000000-a27d5592c3382826bf1c"}, "peaks": [[53.6926, 69.0], [56.514999, 80.0], [59.0131, 322.0], [59.617199, 68.0], [60.162498, 71.0], [61.3554, 73.0], [61.987701, 122.0], [63.893902, 75.0], [65.7565, 80.0], [71.013298, 228.0], [87.008202, 109.0], [89.0242, 725.0], [101.0242, 573.0], [112.985703, 189.0], [113.024597, 130.0], [119.034897, 136.0], [120.393799, 97.0], [120.841904, 95.0], [125.024399, 99.0], [128.684204, 101.0], [132.931, 100.0], [135.4048, 90.0], [135.410095, 85.0], [142.098297, 97.0], [143.035004, 127.0], [145.521805, 86.0], [149.560501, 100.0], [161.045395, 124.0], [171.102798, 357.0], [194.197205, 95.0], [201.181305, 108.0], [217.978104, 93.0], [235.170303, 259.0], [275.201111, 526.0], [283.358185, 97.0], [293.212006, 999.0], [294.216095, 286.0], [397.134705, 229.0], [415.144592, 138.0], [428.100494, 99.0], [522.742126, 112.0], [616.383972, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 161.1436 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001987:Neg19:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350779", "EXTRACTSCAN": "29240", "SCANS": "29240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-0029400000-ed27eeb53a9dfa24b467"}, "peaks": [[171.061005, 40.0], [180.901901, 60.0], [195.053894, 61.0], [199.156006, 79.0], [209.063202, 70.0], [212.962097, 70.0], [213.8685, 65.0], [214.910904, 40.0], [220.077301, 61.0], [230.913605, 58.0], [232.973694, 72.0], [237.940399, 65.0], [239.181595, 63.0], [247.065598, 61.0], [247.309601, 40.0], [255.212097, 137.0], [255.757294, 34.0], [260.869202, 41.0], [307.227997, 58.0], [321.185486, 56.0], [327.151093, 60.0], [329.127197, 433.0], [329.1922, 60.0], [329.386597, 52.0], [330.127808, 170.0], [330.657593, 32.0], [331.13501, 63.0], [338.803589, 50.0], [366.736115, 40.0], [366.995911, 99.0], [367.328491, 38.0], [371.148987, 70.0], [371.169098, 130.0], [371.188599, 47.0], [373.117004, 766.0], [373.187714, 36.0], [373.642395, 34.0], [374.052704, 34.0], [374.117188, 296.0], [374.50119, 47.0], [375.116913, 121.0], [376.115387, 130.0], [385.030487, 34.0], [404.847107, 74.0], [415.126312, 79.0], [415.196198, 52.0], [415.361298, 36.0], [417.101196, 999.0], [417.17099, 74.0], [417.316711, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cearoin (delta mass: 25.9848 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ga.mo._1-D,8_01_16845:scan:1043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350780", "EXTRACTSCAN": "29241", "SCANS": "29241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0190000000-45025930e2f840b791bd"}, "peaks": [[55.839901, 147.0], [57.8391, 147.0], [113.139, 138.0], [154.438904, 138.0], [155.147903, 129.0], [185.486404, 138.0], [195.053299, 203.0], [206.518707, 101.0], [207.015396, 143.0], [207.132599, 175.0], [210.024704, 216.0], [225.055099, 180.0], [225.150299, 193.0], [226.025696, 516.0], [227.031204, 157.0], [249.322601, 147.0], [251.035706, 502.0], [251.343704, 110.0], [254.015503, 999.0], [255.021606, 161.0], [267.153503, 161.0], [269.048706, 350.0], [269.15921, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 289.2801 Da; putative annotation: N/A; putative formula: C10H31N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_C_3_NEG_C18:scan:10453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350781", "EXTRACTSCAN": "29242", "SCANS": "29242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0209-9300000000-b83e5b9a3fb100accd6a"}, "peaks": [[57.034302, 173.0], [59.013699, 220.0], [66.517601, 61.0], [71.013802, 156.0], [72.993103, 97.0], [74.024597, 451.0], [75.008598, 999.0], [85.029297, 876.0], [95.484497, 72.0], [96.960098, 117.0], [99.009499, 66.0], [100.933197, 104.0], [113.0243, 738.0], [116.928596, 247.0], [157.013794, 74.0], [178.286804, 105.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 126.0319 Da; putative annotation: (2E)-4-Ethoxy-4-oxo-2-butenoic acid; putative formula: C6H6O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_5_T10_NEG:scan:2889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350782", "EXTRACTSCAN": "29243", "SCANS": "29243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400000000-5ca5da82e93c08a0afe6"}, "peaks": [[55.017899, 75.0], [55.0182, 97.0], [59.012901, 78.0], [59.013401, 98.0], [71.011703, 134.0], [71.012299, 407.0], [71.012901, 729.0], [71.013397, 999.0], [71.014, 827.0], [71.014603, 491.0], [71.015099, 176.0], [72.991898, 75.0], [72.9925, 114.0], [72.993103, 105.0], [73.028099, 106.0], [73.028702, 176.0], [73.029297, 207.0], [73.0299, 147.0], [73.030502, 77.0], [83.013298, 99.0], [83.014, 98.0], [85.027702, 139.0], [85.028397, 266.0], [85.029198, 391.0], [85.0299, 358.0], [85.030602, 221.0], [85.031403, 94.0], [95.012802, 77.0], [95.013603, 107.0], [95.014503, 88.0], [99.008202, 105.0], [99.009102, 116.0], [99.010101, 79.0], [101.021698, 103.0], [101.022598, 259.0], [101.023598, 429.0], [101.024498, 495.0], [101.025497, 348.0], [101.026497, 187.0], [113.0215, 101.0], [113.022697, 209.0], [113.023804, 324.0], [113.025002, 320.0], [113.0261, 205.0], [113.027199, 98.0], [125.022903, 111.0], [125.0243, 155.0], [125.025597, 130.0], [125.026901, 76.0], [161.045593, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 146.1458 Da; putative annotation: N/A; putative formula: C12H18O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:5-ACR24c:scan:8456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350783", "EXTRACTSCAN": "29244", "SCANS": "29244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9201300000-19b1354c2b6f08d0a176"}, "peaks": [[57.033001, 208.0], [59.012199, 806.0], [71.012199, 171.0], [78.9534, 153.0], [78.957199, 717.0], [82.724098, 141.0], [85.027901, 161.0], [87.007202, 279.0], [89.023003, 143.0], [92.188004, 276.0], [94.710297, 120.0], [101.022903, 209.0], [127.037903, 166.0], [152.9944, 148.0], [171.100494, 185.0], [248.290695, 143.0], [252.224503, 140.0], [341.101013, 121.0], [341.25061, 149.0], [350.190094, 129.0], [480.38501, 186.0], [487.288696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MassbankEU:SM835053 3,3`-Biphenol (delta mass: 114.0529 Da; putative annotation: N/A; putative formula: C3H6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S1_W1:scan:1489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350784", "EXTRACTSCAN": "29245", "SCANS": "29245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910000000-517abdfb577789c329e8"}, "peaks": [[55.018101, 31.0], [59.0135, 224.0], [68.995399, 54.0], [69.0373, 29.0], [71.016998, 32.0], [85.030098, 96.0], [87.045998, 22.0], [89.023697, 124.0], [93.044403, 22.0], [99.044899, 73.0], [101.024902, 31.0], [111.007401, 130.0], [112.027702, 24.0], [112.986298, 37.0], [113.027397, 25.0], [113.035797, 123.0], [117.056503, 13.0], [119.045502, 25.0], [123.042603, 34.0], [125.022903, 142.0], [132.046204, 35.0], [141.054901, 27.0], [143.034393, 60.0], [147.065598, 84.0], [149.027206, 223.0], [149.045502, 71.0], [163.088501, 30.0], [167.035706, 199.0], [173.011002, 10.0], [175.057098, 20.0], [185.045395, 999.0], [193.070297, 128.0], [196.113907, 22.0], [213.140106, 90.0], [217.003006, 34.0], [219.0737, 23.0], [219.086197, 23.0], [223.028305, 138.0], [255.149597, 37.0], [299.074097, 13.0], [299.15921, 40.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 202.1566 Da; putative annotation: N/A; putative formula: C11H22O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_PLANK_NEG:scan:4079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350785", "EXTRACTSCAN": "29246", "SCANS": "29246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gi0-5900000000-1eb86e665be6160f6c69"}, "peaks": [[52.596199, 35.0], [58.006001, 62.0], [59.013901, 289.0], [59.044201, 34.0], [71.013802, 183.0], [72.485199, 38.0], [73.029404, 715.0], [73.034599, 45.0], [83.013802, 141.0], [85.029503, 116.0], [93.859497, 33.0], [95.013603, 39.0], [97.029404, 239.0], [97.036201, 30.0], [100.016701, 161.0], [101.016602, 73.0], [101.024399, 711.0], [113.024399, 480.0], [114.310799, 35.0], [115.0401, 338.0], [143.035202, 54.0], [158.939301, 44.0], [158.979004, 88.0], [161.045593, 179.0], [169.123398, 999.0], [230.968399, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 270.1466 Da; putative annotation: N/A; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350786", "EXTRACTSCAN": "29247", "SCANS": "29247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059l-9630000000-cc19a083cfe9db04261c"}, "peaks": [[59.012501, 999.0], [70.800301, 88.0], [71.012398, 789.0], [71.288803, 103.0], [71.292, 161.0], [73.027901, 150.0], [73.959602, 85.0], [89.023003, 573.0], [97.028297, 96.0], [99.007401, 137.0], [101.023102, 267.0], [115.105598, 106.0], [117.159599, 94.0], [125.022697, 570.0], [131.0327, 101.0], [138.054398, 367.0], [149.044693, 175.0], [185.117493, 486.0], [191.054703, 115.0], [208.250107, 92.0], [233.066193, 410.0], [293.087799, 806.0], [316.671814, 101.0], [328.317413, 102.0], [405.691986, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 148.0429 Da; putative annotation: N/A; putative formula: C11H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_54RM_BESC-56-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1051:scan:1202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350787", "EXTRACTSCAN": "29248", "SCANS": "29248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9120700000-f8d799d0ce5bf143fff5"}, "peaks": [[79.957298, 24.0], [80.964996, 17.0], [96.960098, 999.0], [96.963997, 34.0], [96.965698, 30.0], [101.0243, 14.0], [121.029602, 19.0], [138.970703, 73.0], [150.970795, 28.0], [165.055603, 17.0], [202.078796, 160.0], [202.095901, 39.0], [202.100601, 24.0], [222.991501, 11.0], [241.002502, 100.0], [407.065491, 891.0], [407.092102, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 406.1616 Da; putative annotation: N/A; putative formula: C26H22N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "599.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350788", "EXTRACTSCAN": "29249", "SCANS": "29249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400010000-2021712e6c62907fbfb7"}, "peaks": [[54.349098, 25.0], [59.0126, 194.0], [62.246601, 27.0], [67.224701, 28.0], [68.285301, 30.0], [71.012398, 96.0], [72.069, 30.0], [72.9916, 36.0], [73.027901, 78.0], [81.044601, 37.0], [83.012497, 78.0], [83.997803, 35.0], [85.028099, 75.0], [87.007301, 999.0], [89.022903, 55.0], [91.793404, 91.0], [95.012398, 32.0], [98.059799, 276.0], [100.039001, 149.0], [101.022903, 101.0], [113.022797, 164.0], [114.592003, 36.0], [116.287697, 30.0], [117.2211, 32.0], [119.033302, 95.0], [126.054901, 82.0], [131.033493, 105.0], [170.044907, 228.0], [175.023804, 63.0], [175.669205, 41.0], [179.014496, 30.0], [233.395096, 34.0], [290.089386, 96.0], [304.337402, 36.0], [308.099304, 36.0], [498.412689, 34.0], [511.177795, 60.0], [581.18512, 40.0], [599.192627, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 108.0422 Da; putative annotation: N/A; putative formula: C4H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:2486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350789", "EXTRACTSCAN": "29250", "SCANS": "29250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9400000000-3a4eb179b7da98234192"}, "peaks": [[54.293098, 13.0], [55.017502, 37.0], [57.033199, 113.0], [59.009399, 34.0], [59.012501, 999.0], [63.125401, 13.0], [63.460602, 14.0], [67.017403, 26.0], [68.875603, 14.0], [71.012398, 605.0], [71.016403, 27.0], [72.991699, 150.0], [73.028, 72.0], [75.007301, 272.0], [80.049004, 39.0], [83.012398, 18.0], [85.020302, 18.0], [85.022697, 22.0], [85.028, 844.0], [86.030899, 14.0], [87.007301, 303.0], [89.022903, 294.0], [92.399597, 16.0], [95.012299, 251.0], [95.0485, 14.0], [97.064301, 81.0], [99.007301, 420.0], [101.023201, 25.0], [103.002403, 84.0], [107.048798, 27.0], [110.035698, 41.0], [111.007401, 30.0], [113.023003, 595.0], [115.002296, 84.0], [117.017998, 196.0], [123.044296, 18.0], [124.038902, 39.0], [125.043098, 29.0], [125.049896, 26.0], [125.059502, 942.0], [129.018005, 88.0], [157.013, 19.0], [175.024002, 52.0], [177.055298, 24.0], [193.0345, 24.0], [221.044495, 40.0], [221.081604, 30.0], [221.454193, 17.0], [274.313202, 16.0], [301.092896, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 496.1419 Da; putative annotation: N/A; putative formula: C24H24N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350790", "EXTRACTSCAN": "29251", "SCANS": "29251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9200010000-a782e29b4d13defd43a4"}, "peaks": [[52.5252, 79.0], [52.978401, 79.0], [57.0345, 111.0], [57.5135, 99.0], [58.9235, 91.0], [59.013802, 953.0], [64.7071, 107.0], [67.018799, 118.0], [71.0112, 88.0], [71.013901, 999.0], [71.364197, 100.0], [73.029503, 227.0], [82.637001, 107.0], [83.014099, 197.0], [85.029404, 600.0], [97.057999, 113.0], [101.024597, 168.0], [106.812103, 104.0], [113.024803, 535.0], [130.259094, 130.0], [131.035294, 133.0], [206.377502, 138.0], [377.108093, 129.0], [446.335785, 138.0], [567.155579, 216.0], [585.166504, 466.0], [645.185303, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnusone (delta mass: 90.0269 Da; putative annotation: N/A; putative formula: C2H6N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-1_neg:scan:1226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350791", "EXTRACTSCAN": "29252", "SCANS": "29252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0491000000-1e445a1a11e3c9593479"}, "peaks": [[89.024696, 94.0], [91.056801, 48.0], [96.959801, 66.0], [103.053596, 42.0], [111.046204, 70.0], [114.058098, 53.0], [124.040901, 19.0], [127.044701, 75.0], [129.103607, 76.0], [138.062698, 78.0], [147.042496, 293.0], [160.936798, 32.0], [164.069199, 246.0], [177.105606, 222.0], [212.109604, 73.0], [221.095398, 719.0], [241.078995, 52.0], [249.158493, 79.0], [263.093689, 27.0], [291.1008, 284.0], [292.1138, 28.0], [293.108002, 999.0], [293.142914, 57.0], [383.146912, 228.0], [383.186615, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 360.2306 Da; putative annotation: N/A; putative formula: C22H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ171_neg_1:scan:2706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350792", "EXTRACTSCAN": "29253", "SCANS": "29253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zic-9400130000-50dc7c75ac4915e21efc"}, "peaks": [[57.033699, 114.0], [59.012798, 629.0], [61.473701, 55.0], [71.012901, 203.0], [72.992104, 144.0], [73.028503, 55.0], [75.007698, 664.0], [78.917702, 35.0], [80.963997, 37.0], [85.028397, 425.0], [87.007698, 135.0], [87.044502, 32.0], [89.023399, 64.0], [95.012703, 33.0], [95.049202, 34.0], [96.959099, 43.0], [97.028397, 38.0], [97.065201, 45.0], [99.007797, 74.0], [99.043602, 32.0], [103.003098, 54.0], [109.0653, 40.0], [113.023399, 479.0], [115.002701, 34.0], [116.010696, 54.0], [116.927498, 64.0], [117.0187, 41.0], [125.023201, 35.0], [125.060699, 33.0], [129.018402, 37.0], [130.997604, 41.0], [131.034607, 34.0], [135.079895, 32.0], [139.075897, 35.0], [149.008499, 75.0], [149.096497, 70.0], [157.013702, 42.0], [160.841293, 41.0], [175.024399, 90.0], [177.092804, 32.0], [179.033295, 42.0], [191.106201, 34.0], [225.202896, 65.0], [281.190613, 50.0], [299.202209, 79.0], [317.212006, 89.0], [493.243805, 553.0], [509.248993, 63.0], [517.247375, 53.0], [553.270691, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 678.35 Da; putative annotation: N/A; putative formula: C50H46O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350793", "EXTRACTSCAN": "29254", "SCANS": "29254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9250000000-a462b5684b9ef449ed92"}, "peaks": [[51.605301, 17.0], [55.599701, 17.0], [59.014099, 999.0], [71.014297, 56.0], [73.0298, 21.0], [85.029701, 37.0], [89.024498, 39.0], [101.024902, 132.0], [113.025299, 50.0], [119.036797, 16.0], [161.046494, 75.0], [190.0186, 19.0], [235.119904, 612.0], [277.131012, 48.0], [535.276611, 35.0], [569.049683, 19.0], [857.333679, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 510.1943 Da; putative annotation: N/A; putative formula: C34H26N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350794", "EXTRACTSCAN": "29255", "SCANS": "29255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9642455000-dc064ecaca338809979d"}, "peaks": [[56.812801, 100.0], [59.014198, 999.0], [68.788696, 98.0], [71.014297, 403.0], [73.030296, 136.0], [89.024902, 357.0], [90.732803, 105.0], [96.118301, 104.0], [101.0252, 414.0], [113.0252, 358.0], [116.929497, 277.0], [119.035698, 280.0], [138.572693, 100.0], [179.058304, 121.0], [227.084503, 147.0], [242.106995, 404.0], [257.130615, 274.0], [271.109985, 253.0], [286.866913, 135.0], [301.119385, 126.0], [360.413788, 136.0], [397.144714, 320.0], [429.171112, 152.0], [460.15509, 357.0], [490.164093, 709.0], [504.173187, 114.0], [507.20929, 171.0], [537.217712, 473.0], [569.248291, 167.0], [581.20813, 422.0], [613.233215, 189.0], [629.355225, 272.0], [647.368408, 383.0], [657.219177, 306.0], [689.24823, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 594.2533 Da; putative annotation: N/A; putative formula: C27H46O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096952_n:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350795", "EXTRACTSCAN": "29256", "SCANS": "29256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-7590000000-e64d2153a42a18b0436a"}, "peaks": [[55.712399, 84.0], [58.116699, 72.0], [59.0126, 505.0], [59.0149, 98.0], [59.241798, 81.0], [61.588799, 80.0], [62.773201, 70.0], [71.012299, 257.0], [73.028, 210.0], [75.232201, 100.0], [89.023003, 234.0], [90.436996, 88.0], [99.043999, 177.0], [100.482697, 83.0], [101.023102, 398.0], [101.029297, 94.0], [103.038803, 128.0], [115.038498, 113.0], [119.032799, 89.0], [123.754898, 89.0], [131.033997, 159.0], [137.197601, 90.0], [163.060196, 105.0], [186.478607, 95.0], [207.138596, 615.0], [209.117798, 139.0], [223.972107, 105.0], [251.128906, 999.0], [255.586304, 97.0], [269.139587, 489.0], [431.196808, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 444.2887 Da; putative annotation: N/A; putative formula: C28H36N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3036", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350796", "EXTRACTSCAN": "29257", "SCANS": "29257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fv-9731300000-5318bb42bba5f2261540"}, "peaks": [[57.033501, 164.0], [59.012798, 353.0], [68.994797, 277.0], [69.033501, 214.0], [71.012703, 265.0], [72.992104, 410.0], [73.028503, 217.0], [75.0075, 143.0], [83.0494, 162.0], [85.028503, 531.0], [87.007698, 334.0], [87.043602, 215.0], [95.012703, 151.0], [97.028297, 260.0], [99.007599, 612.0], [99.044403, 192.0], [109.028297, 112.0], [111.008003, 119.0], [112.984596, 539.0], [113.023499, 597.0], [123.007301, 124.0], [123.044296, 123.0], [125.059898, 134.0], [135.079803, 104.0], [137.023804, 134.0], [137.096497, 105.0], [141.018295, 999.0], [159.028702, 120.0], [163.039597, 144.0], [165.0923, 165.0], [218.682495, 426.0], [219.137894, 141.0], [221.116302, 96.0], [223.134399, 101.0], [235.132202, 98.0], [245.153503, 128.0], [289.142212, 183.0], [291.159912, 336.0], [303.122314, 106.0], [303.277893, 104.0], [305.138214, 162.0], [307.155609, 135.0], [347.186615, 133.0], [451.308685, 156.0], [461.291992, 142.0], [477.286194, 707.0], [478.288696, 365.0], [479.301086, 140.0], [519.28949, 114.0], [637.324219, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 226.0853 Da; putative annotation: N/A; putative formula: C12H10N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240507_NEG_B5:scan:1168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350797", "EXTRACTSCAN": "29258", "SCANS": "29258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4539000000-a3823fb78ca778c955c6"}, "peaks": [[57.034901, 104.0], [59.014099, 174.0], [71.014297, 61.0], [71.050697, 55.0], [72.993401, 126.0], [73.029701, 121.0], [75.009102, 60.0], [85.029701, 94.0], [87.009102, 367.0], [87.045601, 80.0], [97.066399, 58.0], [99.045502, 74.0], [101.025299, 54.0], [109.066498, 69.0], [111.0457, 78.0], [113.025101, 73.0], [115.040398, 73.0], [123.0457, 53.0], [123.082298, 59.0], [125.061699, 74.0], [127.040901, 60.0], [135.081802, 69.0], [137.0616, 74.0], [137.098206, 58.0], [139.041, 65.0], [139.077606, 60.0], [149.098007, 58.0], [151.076401, 75.0], [153.056396, 54.0], [153.093094, 58.0], [163.114197, 58.0], [165.092606, 92.0], [165.129303, 73.0], [183.066803, 53.0], [191.088501, 67.0], [191.109802, 153.0], [209.119598, 167.0], [227.129196, 59.0], [235.098907, 101.0], [253.108902, 236.0], [271.118408, 106.0], [279.089386, 102.0], [297.098694, 249.0], [297.135498, 130.0], [315.101105, 192.0], [315.150391, 153.0], [341.082886, 344.0], [341.126709, 114.0], [359.095795, 910.0], [359.14679, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-Methoxytoluene (delta mass: 328.0792 Da; putative annotation: N/A; putative formula: C12H4N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G6:scan:869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350798", "EXTRACTSCAN": "29259", "SCANS": "29259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-0901100000-249c9b12f8d9eb0fc68e"}, "peaks": [[51.447201, 41.0], [54.356998, 46.0], [57.5481, 50.0], [59.013199, 52.0], [59.850498, 53.0], [60.294701, 45.0], [74.940201, 48.0], [101.024399, 85.0], [111.0093, 70.0], [118.737, 70.0], [121.029099, 90.0], [123.008797, 673.0], [124.016602, 382.0], [137.024307, 107.0], [138.032196, 999.0], [139.039993, 580.0], [148.972198, 68.0], [151.912903, 70.0], [153.056107, 192.0], [153.243607, 59.0], [181.013702, 72.0], [182.021698, 327.0], [183.029495, 535.0], [197.0457, 769.0], [214.413193, 60.0], [256.701996, 73.0], [327.072906, 180.0], [336.242096, 64.0], [341.088287, 404.0], [398.622009, 67.0], [466.105286, 79.0], [481.13501, 519.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 478.2776 Da; putative annotation: N/A; putative formula: C23H42O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "657.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:5154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350799", "EXTRACTSCAN": "29260", "SCANS": "29260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-3594100000-63ead9b39b548234b08d"}, "peaks": [[59.013802, 105.0], [71.013901, 198.0], [73.029503, 58.0], [83.013702, 22.0], [85.029404, 64.0], [87.008598, 18.0], [89.024399, 103.0], [91.040199, 12.0], [95.014198, 13.0], [97.029404, 18.0], [99.008904, 20.0], [101.024399, 230.0], [113.024399, 135.0], [119.035004, 61.0], [125.024597, 64.0], [131.035294, 14.0], [133.050705, 64.0], [143.035294, 33.0], [157.050507, 20.0], [159.029907, 23.0], [161.045593, 173.0], [179.056793, 31.0], [203.056793, 14.0], [213.186005, 999.0], [221.066696, 18.0], [235.082306, 244.0], [245.066101, 32.0], [253.092804, 122.0], [263.077209, 22.0], [305.086914, 16.0], [323.098114, 14.0], [397.134613, 736.0], [415.144714, 188.0], [611.330505, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 94.0783 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_F4:scan:670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350800", "EXTRACTSCAN": "29261", "SCANS": "29261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9440000000-25ca51795c6a5c6ec63d"}, "peaks": [[54.906601, 68.0], [55.7327, 75.0], [57.033798, 72.0], [59.013302, 999.0], [71.013298, 182.0], [71.2323, 67.0], [72.628799, 79.0], [73.029198, 97.0], [78.803902, 87.0], [83.049698, 81.0], [83.5905, 73.0], [84.1409, 73.0], [85.029198, 121.0], [87.0448, 128.0], [87.348198, 75.0], [96.432899, 75.0], [97.029602, 162.0], [97.065697, 107.0], [111.082001, 110.0], [115.003799, 129.0], [115.040199, 246.0], [115.069099, 78.0], [117.110497, 80.0], [123.081596, 88.0], [125.061096, 141.0], [149.098099, 139.0], [167.072098, 123.0], [183.103302, 153.0], [185.119202, 100.0], [211.098206, 132.0], [230.057693, 111.0], [237.113602, 120.0], [243.124405, 230.0], [273.134888, 649.0], [273.170502, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 460.3034 Da; putative annotation: 3-(.beta.-D-Glucopyranosyloxy)-15-hydroxy-2,15-dimethylhexadecanoic acid; putative formula: C24H44O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:12345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350801", "EXTRACTSCAN": "29262", "SCANS": "29262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5901000000-13edd27e04f61c24de49"}, "peaks": [[53.8181, 57.0], [53.839401, 42.0], [54.158699, 52.0], [56.4314, 48.0], [59.013, 147.0], [61.987598, 59.0], [63.984001, 54.0], [67.017097, 51.0], [69.928802, 46.0], [71.0131, 206.0], [73.028801, 151.0], [77.223999, 60.0], [85.029099, 174.0], [89.024002, 204.0], [95.605698, 57.0], [99.008499, 99.0], [101.024002, 275.0], [101.431801, 84.0], [112.985497, 999.0], [113.0243, 164.0], [115.743301, 67.0], [118.249397, 59.0], [125.097099, 84.0], [129.990601, 59.0], [149.0457, 60.0], [161.045593, 105.0], [163.058701, 59.0], [169.014999, 83.0], [182.397705, 65.0], [186.727097, 68.0], [187.097702, 70.0], [194.5298, 62.0], [214.954803, 52.0], [237.149796, 56.0], [276.957489, 57.0], [301.274292, 74.0], [305.589386, 59.0], [316.918304, 63.0], [325.988708, 68.0], [329.233612, 81.0], [331.381897, 77.0], [463.327515, 215.0], [552.562317, 79.0], [577.471985, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 738.4204 Da; putative annotation: 12-Hydroxy-4',4a,6a,7-tetramethyldocosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-8,2'-pyran]-2-yl 6-O-hexopyranosylhexopyranoside; putative formula: C39H62O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "917.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350802", "EXTRACTSCAN": "29263", "SCANS": "29263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-060c-9700351220-b69df6a20ac56e729769"}, "peaks": [[64.3564, 46.0], [71.012901, 801.0], [72.359497, 47.0], [82.758698, 52.0], [83.013, 51.0], [85.028702, 227.0], [87.0075, 72.0], [87.203598, 47.0], [89.023399, 999.0], [95.013, 146.0], [101.023399, 542.0], [113.0233, 401.0], [119.033997, 243.0], [125.023697, 73.0], [131.034302, 123.0], [142.026505, 198.0], [143.034195, 287.0], [149.044998, 82.0], [153.851105, 47.0], [161.045395, 63.0], [177.378998, 51.0], [179.056198, 63.0], [205.6651, 46.0], [217.070297, 56.0], [225.126801, 117.0], [409.929596, 51.0], [411.78949, 58.0], [415.321686, 842.0], [511.34671, 120.0], [541.351318, 453.0], [559.365479, 859.0], [577.376526, 196.0], [691.406372, 426.0], [709.416321, 408.0], [721.417114, 299.0], [871.474426, 682.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 588.331 Da; putative annotation: N/A; putative formula: C44H45O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350803", "EXTRACTSCAN": "29264", "SCANS": "29264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-5510120900-b65f222791e4e5ed4036"}, "peaks": [[59.012501, 171.0], [70.477997, 46.0], [70.665901, 54.0], [71.012604, 249.0], [73.028, 81.0], [85.028297, 68.0], [87.007202, 91.0], [89.023003, 312.0], [99.007401, 118.0], [99.464798, 36.0], [101.023102, 377.0], [102.273903, 47.0], [113.023102, 179.0], [119.034203, 94.0], [125.0233, 59.0], [131.0336, 97.0], [141.017899, 50.0], [148.498703, 42.0], [149.044601, 105.0], [161.043701, 65.0], [214.549896, 35.0], [218.232407, 45.0], [233.065994, 125.0], [254.730499, 40.0], [304.475586, 37.0], [409.274597, 316.0], [571.329285, 436.0], [628.751892, 40.0], [703.371521, 999.0], [721.380127, 831.0], [721.823914, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 512.2981 Da; putative annotation: N/A; putative formula: C25H32N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:12067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350804", "EXTRACTSCAN": "29265", "SCANS": "29265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-6690200000-4070648c52939b5f5963"}, "peaks": [[55.201801, 51.0], [59.0131, 332.0], [60.5504, 63.0], [68.483902, 55.0], [71.013298, 269.0], [71.246201, 60.0], [72.106499, 53.0], [81.607498, 61.0], [83.823898, 57.0], [87.556602, 61.0], [87.732201, 57.0], [89.024101, 536.0], [101.0243, 460.0], [112.985603, 142.0], [113.024399, 123.0], [116.307701, 68.0], [121.102303, 98.0], [133.926498, 65.0], [156.182297, 63.0], [161.045303, 93.0], [171.102905, 440.0], [173.3479, 61.0], [179.055801, 90.0], [194.783493, 66.0], [223.134399, 205.0], [224.136993, 92.0], [235.170303, 272.0], [275.201385, 396.0], [276.204712, 157.0], [293.212189, 999.0], [294.216003, 189.0], [385.280487, 74.0], [397.135101, 176.0], [405.726898, 82.0], [415.145294, 148.0], [432.075409, 69.0], [442.107513, 70.0], [444.759308, 85.0], [447.614014, 73.0], [514.491211, 68.0], [549.89679, 72.0], [599.903076, 83.0], [686.151611, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 318.1471 Da; putative annotation: N/A; putative formula: C11H22N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350805", "EXTRACTSCAN": "29266", "SCANS": "29266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8900010000-59336b2e9e5c05bdeafe"}, "peaks": [[57.0336, 245.0], [59.012798, 709.0], [69.033699, 210.0], [71.012802, 338.0], [72.992302, 631.0], [73.028603, 999.0], [75.007698, 317.0], [81.033897, 184.0], [83.012703, 234.0], [85.028297, 349.0], [87.007698, 423.0], [95.0494, 166.0], [97.028503, 416.0], [97.065002, 192.0], [99.007599, 326.0], [99.043999, 387.0], [101.023598, 290.0], [107.0495, 176.0], [109.028297, 284.0], [111.007599, 155.0], [111.044296, 346.0], [113.023201, 278.0], [113.059998, 218.0], [121.065002, 223.0], [123.044403, 291.0], [125.023598, 242.0], [125.059799, 301.0], [127.038902, 181.0], [129.018402, 169.0], [137.060196, 331.0], [139.039795, 184.0], [147.081406, 158.0], [149.059906, 308.0], [151.039093, 189.0], [153.055298, 299.0], [155.033707, 159.0], [163.076202, 290.0], [165.054199, 198.0], [175.076202, 155.0], [177.055893, 212.0], [177.091507, 173.0], [179.071899, 157.0], [181.086807, 162.0], [183.065201, 182.0], [191.071793, 218.0], [215.107895, 183.0], [225.715607, 266.0], [289.108398, 157.0], [317.140015, 173.0], [511.184296, 765.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 695.6447 Da; putative annotation: N/A; putative formula: C44H81N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350806", "EXTRACTSCAN": "29267", "SCANS": "29267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9700000000-a7d307348564ad478bc8"}, "peaks": [[71.012802, 664.0], [72.991997, 17.0], [73.028397, 36.0], [83.012802, 30.0], [85.028503, 59.0], [87.007797, 44.0], [89.023499, 999.0], [95.012901, 41.0], [99.007896, 11.0], [101.023598, 723.0], [113.023697, 351.0], [119.034401, 244.0], [131.0345, 46.0], [143.034607, 58.0], [149.045593, 30.0], [161.045395, 81.0], [179.056305, 52.0], [237.222107, 14.0], [263.237396, 16.0], [366.371796, 16.0], [367.358398, 54.0], [392.388214, 38.0], [618.618774, 11.0], [630.616516, 15.0], [648.631409, 149.0], [810.683228, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,3,4,5-Tetrahydrothiopyrano[4,3-b]indole-8-carboxylic acid (delta mass: 74.8938 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.938000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:17006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350807", "EXTRACTSCAN": "29268", "SCANS": "29268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5190000000-8dba133f78c73981b202"}, "peaks": [[50.045799, 80.0], [50.060398, 65.0], [51.390499, 76.0], [56.745998, 85.0], [59.507599, 68.0], [63.026501, 88.0], [68.6157, 87.0], [71.863602, 82.0], [73.030701, 82.0], [73.717102, 72.0], [73.895103, 77.0], [74.594101, 90.0], [74.841797, 71.0], [76.490196, 86.0], [84.607803, 85.0], [86.889999, 80.0], [104.2658, 98.0], [127.021797, 84.0], [128.947098, 107.0], [147.374695, 83.0], [183.865997, 98.0], [206.337097, 127.0], [214.926605, 999.0], [216.942307, 202.0], [245.802597, 98.0], [260.141388, 98.0], [260.932098, 316.0], [278.94281, 277.0], [282.243011, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 549.4389 Da; putative annotation: N/A; putative formula: C33H59NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.474000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:6076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350808", "EXTRACTSCAN": "29269", "SCANS": "29269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9701001000-1fa155a17aece4ca2477"}, "peaks": [[55.101799, 110.0], [56.310101, 138.0], [56.627998, 91.0], [59.012901, 240.0], [59.543598, 110.0], [60.316601, 139.0], [65.133698, 132.0], [65.719704, 110.0], [65.815598, 95.0], [70.749603, 146.0], [70.828598, 117.0], [71.012802, 516.0], [72.992104, 409.0], [75.007797, 163.0], [80.681503, 101.0], [82.516098, 126.0], [85.028397, 254.0], [87.007599, 242.0], [89.023499, 144.0], [91.9384, 134.0], [105.435799, 101.0], [113.023499, 643.0], [116.359299, 124.0], [118.404198, 102.0], [132.151794, 117.0], [133.013199, 267.0], [151.813095, 123.0], [151.980392, 131.0], [154.995499, 999.0], [162.015198, 112.0], [192.264008, 121.0], [192.649307, 108.0], [193.035202, 146.0], [215.016693, 112.0], [303.500214, 249.0], [331.247711, 105.0], [355.277405, 108.0], [367.910309, 121.0], [377.169586, 106.0], [674.486572, 159.0], [696.468323, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 216.8524 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.909000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:7815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350809", "EXTRACTSCAN": "29270", "SCANS": "29270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-8906000000-2968d7f12738cb7c0b5b"}, "peaks": [[55.675499, 11.0], [59.012402, 248.0], [61.983601, 20.0], [61.9869, 631.0], [61.990299, 17.0], [71.012398, 256.0], [72.991798, 21.0], [73.028099, 22.0], [85.028099, 64.0], [87.043701, 14.0], [89.023102, 276.0], [92.176498, 30.0], [95.012001, 18.0], [99.0075, 27.0], [101.023102, 187.0], [102.9478, 34.0], [102.954201, 15.0], [109.088799, 14.0], [113.023003, 135.0], [119.033897, 91.0], [146.937393, 45.0], [146.961197, 22.0], [147.286194, 13.0], [149.352203, 17.0], [160.975098, 20.0], [161.044907, 97.0], [163.039001, 26.0], [163.949905, 80.0], [174.9552, 60.0], [177.590607, 13.0], [177.966599, 16.0], [179.055206, 40.0], [187.133301, 38.0], [190.928696, 26.0], [191.927399, 17.0], [191.932297, 14.0], [191.945404, 761.0], [192.949203, 14.0], [259.933594, 120.0], [280.182587, 16.0], [349.187012, 999.0], [350.190704, 227.0], [364.049194, 16.0], [395.191986, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 129.0578 Da; putative annotation: N/A; putative formula: C9H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL2_AAM_S2_W1:scan:306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350810", "EXTRACTSCAN": "29271", "SCANS": "29271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6960000000-ea2b77a02413c0d82cd6"}, "peaks": [[55.019299, 98.0], [58.0299, 45.0], [59.014099, 999.0], [61.988899, 931.0], [63.993198, 47.0], [122.060799, 65.0], [134.072205, 135.0], [136.047607, 102.0], [146.0616, 141.0], [146.095505, 141.0], [149.065506, 179.0], [150.059906, 143.0], [152.080093, 108.0], [154.007599, 73.0], [154.0625, 109.0], [158.063004, 74.0], [162.061401, 223.0], [164.030197, 112.0], [169.093796, 76.0], [171.046204, 77.0], [174.063202, 270.0], [174.077103, 116.0], [179.085693, 78.0], [190.016602, 121.0], [190.087494, 363.0], [192.100403, 81.0], [200.076706, 165.0], [204.072601, 209.0], [206.069794, 126.0], [218.082108, 259.0], [230.099594, 222.0], [234.115799, 179.0], [234.148102, 179.0], [260.100494, 189.0], [278.077698, 341.0], [278.096405, 146.0], [278.13031, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 41.9392 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.995000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T3-2-E100_IR002__087:scan:6345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350811", "EXTRACTSCAN": "29272", "SCANS": "29272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-ee5eeeb9395dbca525d4"}, "peaks": [[59.012199, 999.0], [71.0121, 11.0], [73.027802, 96.0], [85.027802, 26.0], [101.022697, 29.0], [131.033401, 33.0], [161.044296, 160.0], [178.984207, 45.0], [220.994598, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 30.0988 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096978_n:scan:1222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350812", "EXTRACTSCAN": "29273", "SCANS": "29273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9616000000-03dc00678cb85cfbb587"}, "peaks": [[57.033199, 69.0], [59.012402, 762.0], [71.012299, 389.0], [71.048599, 72.0], [72.9916, 118.0], [73.027901, 144.0], [75.9543, 63.0], [83.048798, 137.0], [85.028, 452.0], [85.0327, 88.0], [87.0075, 158.0], [87.043701, 194.0], [87.4524, 64.0], [89.023003, 86.0], [97.064201, 81.0], [99.007202, 74.0], [99.043602, 222.0], [101.022797, 193.0], [103.737701, 72.0], [109.064003, 74.0], [111.043404, 82.0], [113.023003, 119.0], [115.038498, 158.0], [121.028397, 96.0], [125.059601, 94.0], [125.0961, 93.0], [126.903702, 103.0], [129.054504, 104.0], [137.060104, 75.0], [141.0905, 179.0], [143.1064, 148.0], [146.578598, 83.0], [150.177902, 81.0], [151.076202, 70.0], [161.045197, 120.0], [165.090302, 96.0], [171.1017, 99.0], [178.025696, 154.0], [215.130905, 76.0], [226.994095, 97.0], [227.059692, 120.0], [255.055298, 202.0], [303.077087, 196.0], [327.180603, 119.0], [341.104401, 90.0], [353.197998, 107.0], [371.11319, 309.0], [371.160492, 177.0], [371.206085, 999.0], [371.245209, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Amoxicillin (delta mass: 57.9588 Da; putative annotation: N/A; putative formula: CH-1OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D41_NEG:scan:720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350813", "EXTRACTSCAN": "29274", "SCANS": "29274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-1595100000-95effc56ffd1657e58f6"}, "peaks": [[51.8111, 24.0], [75.8255, 23.0], [90.938301, 80.0], [93.033997, 399.0], [105.033798, 27.0], [114.037598, 173.0], [120.044601, 50.0], [123.044098, 35.0], [127.236504, 24.0], [129.0121, 278.0], [132.020706, 62.0], [133.028702, 234.0], [146.060501, 31.0], [148.0392, 51.0], [149.022293, 103.0], [152.082001, 32.0], [163.021301, 61.0], [171.996094, 40.0], [172.013901, 23.0], [172.0392, 55.0], [173.472305, 85.0], [178.050095, 73.0], [192.076904, 195.0], [198.0159, 41.0], [200.058105, 77.0], [201.518005, 27.0], [205.060898, 146.0], [206.027206, 461.0], [214.059006, 34.0], [215.985504, 94.0], [223.053604, 515.0], [228.009399, 36.0], [231.063705, 34.0], [243.112793, 177.0], [245.035599, 299.0], [249.0327, 150.0], [265.094696, 40.0], [281.012207, 229.0], [286.1185, 621.0], [290.0755, 29.0], [303.078888, 38.0], [308.100098, 285.0], [312.058899, 72.0], [320.106293, 146.0], [330.107513, 77.0], [343.070404, 41.0], [344.076294, 34.0], [364.095703, 173.0], [386.077606, 999.0], [422.054199, 646.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 276.1214 Da; putative annotation: N/A; putative formula: C15H21N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_10RF15467_NEG:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350814", "EXTRACTSCAN": "29275", "SCANS": "29275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7910800000-9143537dabe0f70d543e"}, "peaks": [[50.970901, 37.0], [59.012299, 72.0], [67.82, 187.0], [69.504997, 28.0], [71.012497, 175.0], [81.130302, 30.0], [85.028297, 78.0], [87.007004, 41.0], [89.023003, 139.0], [99.007896, 47.0], [101.023201, 162.0], [112.984398, 128.0], [113.0037, 33.0], [113.022903, 124.0], [119.033897, 67.0], [131.034195, 48.0], [138.414795, 34.0], [143.034607, 44.0], [161.044495, 143.0], [179.054901, 146.0], [190.442093, 37.0], [191.054398, 35.0], [221.066498, 220.0], [409.171814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 172.0826 Da; putative annotation: N/A; putative formula: C3H8N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E2_swab_blank:scan:1401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350815", "EXTRACTSCAN": "29276", "SCANS": "29276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9611500000-c21dc12bf991eaa1638a"}, "peaks": [[57.034, 175.0], [59.010601, 27.0], [59.013302, 417.0], [61.9879, 23.0], [68.995102, 150.0], [71.0131, 191.0], [73.028603, 38.0], [83.050201, 158.0], [85.0289, 115.0], [86.059196, 22.0], [87.008301, 23.0], [89.0243, 235.0], [95.014297, 31.0], [99.044899, 267.0], [101.024399, 234.0], [109.0662, 26.0], [111.0084, 24.0], [112.986, 330.0], [113.024597, 150.0], [113.061096, 21.0], [119.034897, 51.0], [123.044601, 86.0], [125.0243, 131.0], [135.044601, 27.0], [139.004303, 23.0], [140.655807, 21.0], [143.035202, 30.0], [147.081497, 30.0], [161.046402, 40.0], [179.055405, 34.0], [189.091599, 180.0], [295.132812, 212.0], [315.161804, 340.0], [363.94339, 22.0], [441.656006, 24.0], [475.200592, 39.0], [477.21109, 999.0], [513.190979, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 711.639 Da; putative annotation: N/A; putative formula: C44H81N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "872.685000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350816", "EXTRACTSCAN": "29277", "SCANS": "29277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9700002000-5b5b8601deb4e8752b5b"}, "peaks": [[61.987202, 67.0], [71.012802, 601.0], [72.991997, 15.0], [73.028397, 18.0], [83.012802, 22.0], [85.028503, 41.0], [87.007797, 32.0], [89.023499, 999.0], [95.013, 31.0], [101.023598, 700.0], [113.023697, 324.0], [119.034401, 277.0], [125.024002, 12.0], [131.034393, 48.0], [143.034698, 51.0], [149.045303, 28.0], [161.045502, 44.0], [179.056, 56.0], [280.264587, 11.0], [282.279785, 93.0], [335.331512, 102.0], [363.327209, 11.0], [381.336792, 39.0], [406.36969, 33.0], [646.615479, 436.0], [664.625977, 110.0], [826.682678, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 693.6282 Da; putative annotation: N/A; putative formula: C44H79N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.674000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350817", "EXTRACTSCAN": "29278", "SCANS": "29278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9700000000-1eb5e59b1e327f0d4e6a"}, "peaks": [[71.012802, 677.0], [73.028397, 38.0], [83.012802, 29.0], [85.028503, 67.0], [87.007698, 40.0], [89.023499, 999.0], [95.012901, 39.0], [101.023598, 748.0], [113.023697, 327.0], [119.034401, 253.0], [131.034393, 46.0], [143.034607, 62.0], [149.045502, 26.0], [161.045593, 76.0], [179.056107, 41.0], [364.357605, 11.0], [365.341492, 34.0], [367.356995, 15.0], [390.374115, 31.0], [392.390289, 18.0], [616.606201, 12.0], [628.599976, 11.0], [646.615601, 140.0], [808.660889, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 707.644 Da; putative annotation: N/A; putative formula: C45H81N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "868.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350818", "EXTRACTSCAN": "29279", "SCANS": "29279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9800000000-d176b375e8d4c8f1ec82"}, "peaks": [[71.012802, 695.0], [72.991798, 10.0], [73.028397, 40.0], [83.012901, 33.0], [85.028397, 47.0], [87.007797, 59.0], [89.023499, 999.0], [95.013, 33.0], [96.731102, 18.0], [99.008003, 14.0], [101.023598, 834.0], [113.023804, 362.0], [119.034401, 312.0], [125.023804, 11.0], [131.034607, 45.0], [143.0345, 79.0], [149.0448, 29.0], [152.995193, 11.0], [161.024902, 12.0], [161.045593, 81.0], [179.056, 58.0], [237.222595, 15.0], [379.358307, 50.0], [404.389496, 40.0], [420.38559, 14.0], [628.611389, 15.0], [630.624573, 10.0], [660.63208, 164.0], [723.923523, 11.0], [822.664795, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 228.1725 Da; putative annotation: N/A; putative formula: C13H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_G:scan:788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350819", "EXTRACTSCAN": "29280", "SCANS": "29280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9430600000-e4e3b0cbc057d5619d37"}, "peaks": [[57.034, 55.0], [59.013302, 81.0], [69.033897, 15.0], [71.013397, 162.0], [72.992798, 33.0], [73.028999, 13.0], [75.0084, 426.0], [83.013397, 15.0], [85.029198, 333.0], [87.008499, 64.0], [87.044899, 109.0], [89.0243, 21.0], [95.013496, 32.0], [96.959999, 53.0], [97.029099, 12.0], [99.008698, 38.0], [103.0037, 22.0], [112.016502, 15.0], [113.024597, 317.0], [113.061096, 44.0], [115.003899, 29.0], [116.011398, 19.0], [117.019402, 20.0], [121.101997, 21.0], [129.019302, 18.0], [130.998398, 15.0], [139.112701, 31.0], [155.107803, 27.0], [157.014206, 23.0], [157.123306, 13.0], [175.024994, 35.0], [183.1026, 11.0], [187.007202, 27.0], [194.046204, 12.0], [201.113297, 531.0], [202.116699, 16.0], [211.1707, 17.0], [225.150208, 19.0], [227.165497, 54.0], [358.054413, 11.0], [385.185394, 14.0], [402.18689, 11.0], [403.197388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 208.1098 Da; putative annotation: N/A; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_G3:scan:843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350820", "EXTRACTSCAN": "29281", "SCANS": "29281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-9643000000-44b41225f256c32d9299"}, "peaks": [[54.134201, 52.0], [57.034, 118.0], [59.013199, 999.0], [71.013397, 111.0], [71.050003, 93.0], [73.029198, 81.0], [83.049896, 141.0], [85.029297, 117.0], [93.034798, 169.0], [97.0298, 101.0], [99.008797, 146.0], [99.044998, 125.0], [109.066399, 60.0], [111.082001, 152.0], [115.040298, 84.0], [123.045502, 126.0], [123.081802, 84.0], [125.061203, 119.0], [125.097801, 212.0], [135.081497, 69.0], [137.061295, 110.0], [139.077103, 118.0], [141.092896, 70.0], [151.076904, 75.0], [153.091995, 70.0], [163.077698, 76.0], [165.092407, 113.0], [169.087006, 69.0], [187.097107, 68.0], [210.255798, 64.0], [279.160187, 76.0], [281.083801, 262.0], [281.142914, 79.0], [297.11441, 221.0], [297.171112, 351.0], [340.049591, 67.0], [341.104401, 86.0], [341.120209, 73.0], [341.162109, 466.0], [341.198486, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 346.2499 Da; putative annotation: N/A; putative formula: C16H35N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_13:scan:1941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350821", "EXTRACTSCAN": "29282", "SCANS": "29282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9300100000-a38230f39308b13244f9"}, "peaks": [[59.009201, 49.0], [59.012199, 999.0], [62.000999, 21.0], [68.174004, 18.0], [71.012299, 53.0], [73.028, 25.0], [79.885002, 19.0], [83.012703, 19.0], [85.028099, 33.0], [89.023003, 65.0], [101.022903, 146.0], [113.022697, 103.0], [137.568695, 19.0], [161.044296, 121.0], [174.955597, 54.0], [205.328598, 19.0], [205.561203, 21.0], [240.361298, 20.0], [429.930908, 24.0], [459.248505, 28.0], [465.286591, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE (delta mass: 386.0752 Da; putative annotation: N/A; putative formula: C21H23O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "732.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:42_b3t3_double_KO:scan:1181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350822", "EXTRACTSCAN": "29283", "SCANS": "29283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9022000000-962f8a66e453b452b8c9"}, "peaks": [[51.6572, 81.0], [78.958, 999.0], [84.368896, 83.0], [96.968399, 198.0], [98.126297, 79.0], [153.704407, 75.0], [231.656097, 81.0], [238.689697, 81.0], [238.810593, 95.0], [258.518311, 83.0], [302.717285, 112.0], [346.055206, 104.0], [385.066986, 125.0], [465.023499, 112.0], [522.78418, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 326.0582 Da; putative annotation: N/A; putative formula: C14H18N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RM_SKWA-24-3-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run753:scan:4281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350823", "EXTRACTSCAN": "29284", "SCANS": "29284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4409200000-8f7ad49ec4bc8a92a967"}, "peaks": [[53.953899, 17.0], [57.146999, 17.0], [57.7761, 20.0], [59.013199, 92.0], [63.623299, 20.0], [68.802002, 20.0], [71.013298, 125.0], [82.398804, 22.0], [89.0242, 257.0], [101.024399, 87.0], [102.845703, 26.0], [113.024597, 64.0], [119.035103, 111.0], [151.061493, 108.0], [161.046097, 24.0], [179.056198, 199.0], [222.840103, 26.0], [239.151398, 22.0], [256.654907, 26.0], [313.114105, 999.0], [335.095306, 155.0], [358.983795, 24.0], [395.117004, 85.0], [417.099304, 234.0], [477.120209, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 244.9139 Da; putative annotation: N/A; putative formula: CN3O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.970000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000789:scan:3211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350824", "EXTRACTSCAN": "29285", "SCANS": "29285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9313300000-5c3a73b7ed69e91514a9"}, "peaks": [[59.012501, 999.0], [60.0158, 21.0], [71.012398, 20.0], [82.959396, 11.0], [89.022903, 74.0], [101.023003, 20.0], [113.022797, 12.0], [119.0336, 26.0], [143.033295, 11.0], [145.104797, 235.0], [146.108093, 11.0], [152.995193, 31.0], [161.044907, 10.0], [179.055603, 86.0], [180.058807, 28.0], [279.232208, 75.0], [283.265289, 72.0], [285.2724, 11.0], [303.232208, 37.0], [341.10849, 110.0], [342.111206, 189.0], [386.292114, 72.0], [387.294312, 55.0], [423.242188, 20.0], [423.279388, 97.0], [423.350494, 62.0], [423.38681, 36.0], [423.419891, 120.0], [424.28479, 27.0], [424.351105, 10.0], [424.425812, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 208.1463 Da; putative annotation: N/A; putative formula: C13H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350825", "EXTRACTSCAN": "29286", "SCANS": "29286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9512000000-591c0a86911dac1746c4"}, "peaks": [[57.033501, 547.0], [59.009701, 100.0], [59.012798, 999.0], [71.012802, 169.0], [72.992104, 202.0], [73.028397, 317.0], [75.007698, 136.0], [78.917702, 85.0], [83.049103, 298.0], [85.028503, 329.0], [87.007698, 998.0], [87.0438, 143.0], [89.023201, 158.0], [95.048798, 97.0], [97.028702, 99.0], [97.064903, 520.0], [99.007797, 89.0], [99.0439, 370.0], [101.023499, 136.0], [109.064598, 142.0], [111.007599, 184.0], [111.044197, 211.0], [111.080399, 352.0], [113.023399, 154.0], [113.059799, 382.0], [115.039001, 118.0], [123.080498, 109.0], [125.0597, 199.0], [125.096199, 214.0], [127.039101, 221.0], [127.0755, 127.0], [129.054794, 118.0], [137.059906, 88.0], [139.075607, 173.0], [143.070297, 190.0], [153.054794, 105.0], [153.091705, 102.0], [162.838898, 127.0], [201.075897, 89.0], [207.137695, 84.0], [215.139404, 146.0], [220.549301, 179.0], [220.574799, 234.0], [225.146301, 88.0], [323.185486, 83.0], [341.194794, 138.0], [367.173889, 121.0], [385.139313, 115.0], [385.184113, 637.0], [385.234802, 680.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 87.0418 Da; putative annotation: N/A; putative formula: C2H5N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060049:scan:2177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350826", "EXTRACTSCAN": "29287", "SCANS": "29287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0529000000-7683c1cd6c0efa247799"}, "peaks": [[99.580399, 35.0], [104.021797, 43.0], [113.0243, 51.0], [116.912804, 37.0], [120.858299, 35.0], [122.517403, 35.0], [131.0271, 34.0], [131.444702, 37.0], [131.450394, 44.0], [131.468399, 45.0], [131.480804, 50.0], [131.500504, 53.0], [131.506195, 87.0], [131.514099, 187.0], [131.527298, 124.0], [131.5336, 60.0], [131.548004, 39.0], [131.584595, 38.0], [132.378998, 36.0], [137.810303, 35.0], [145.915894, 41.0], [146.119095, 33.0], [157.014206, 37.0], [160.400406, 34.0], [175.024796, 95.0], [193.035202, 112.0], [203.019806, 36.0], [213.149399, 189.0], [213.319901, 39.0], [234.774002, 39.0], [260.623199, 40.0], [263.406189, 40.0], [266.222107, 36.0], [270.329407, 42.0], [281.005096, 41.0], [285.794403, 34.0], [294.403687, 43.0], [302.144196, 55.0], [303.998901, 36.0], [313.061707, 276.0], [314.065002, 54.0], [322.999786, 44.0], [327.180908, 89.0], [344.103912, 61.0], [345.191101, 999.0], [346.193115, 120.0], [346.5802, 35.0], [362.895203, 35.0], [371.17041, 431.0], [383.054413, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 247.0998 Da; putative annotation: N/A; putative formula: C17H13NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350827", "EXTRACTSCAN": "29288", "SCANS": "29288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6910000000-d2d5874b4d81e81a428a"}, "peaks": [[57.033199, 35.0], [59.012501, 207.0], [71.012398, 168.0], [72.9916, 53.0], [73.028099, 30.0], [75.007202, 50.0], [85.028, 202.0], [87.007401, 22.0], [89.023102, 47.0], [90.688301, 18.0], [91.793999, 27.0], [95.012398, 67.0], [99.007599, 61.0], [103.002098, 37.0], [108.131798, 21.0], [113.022903, 189.0], [118.149399, 21.0], [131.274506, 21.0], [146.386093, 21.0], [150.788895, 20.0], [172.039398, 999.0], [193.035004, 27.0], [193.101395, 64.0], [198.769806, 27.0], [220.142105, 30.0], [231.048706, 23.0], [264.103607, 185.0], [417.640808, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 70.0965 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:25:scan:3195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350828", "EXTRACTSCAN": "29289", "SCANS": "29289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-1910000000-2917574f9a7b916de8ca"}, "peaks": [[72.790901, 77.0], [91.6539, 69.0], [97.517097, 76.0], [101.0392, 70.0], [112.075203, 78.0], [140.070999, 999.0], [151.402405, 82.0], [174.055695, 583.0], [218.020706, 75.0], [230.438004, 69.0], [244.134995, 158.0], [281.29541, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:3 (delta mass: 135.9919 Da; putative annotation: N/A; putative formula: C3H5O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.465000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:22363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350829", "EXTRACTSCAN": "29290", "SCANS": "29290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190200000-8591edb445245c9f0a14"}, "peaks": [[152.995102, 151.0], [279.232788, 999.0], [280.242493, 46.0], [281.249298, 13.0], [415.22699, 185.0], [433.237213, 126.0], [695.464294, 52.0], [695.489319, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 124.0525 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350830", "EXTRACTSCAN": "29291", "SCANS": "29291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9764000000-6ac0b5595f38718b94c8"}, "peaks": [[57.0336, 57.0], [59.012798, 221.0], [59.566601, 46.0], [71.013, 170.0], [72.992104, 153.0], [73.028603, 159.0], [75.007896, 140.0], [83.013298, 64.0], [83.049202, 71.0], [85.028702, 96.0], [87.007698, 132.0], [89.023399, 409.0], [97.028702, 125.0], [99.044197, 152.0], [101.023499, 90.0], [107.0495, 56.0], [109.065102, 60.0], [111.044197, 104.0], [113.023399, 46.0], [113.059898, 63.0], [115.039902, 66.0], [115.638496, 48.0], [121.065002, 57.0], [123.044098, 52.0], [125.060204, 85.0], [136.076294, 46.0], [137.059799, 53.0], [143.0345, 57.0], [145.049805, 74.0], [151.039505, 57.0], [153.055206, 97.0], [155.071106, 122.0], [157.050003, 90.0], [167.071594, 46.0], [171.065903, 90.0], [181.0867, 65.0], [194.357193, 42.0], [218.118805, 114.0], [219.439407, 99.0], [219.465698, 296.0], [243.086304, 140.0], [243.111893, 52.0], [257.105194, 54.0], [261.092712, 46.0], [261.124115, 262.0], [269.106293, 47.0], [287.113495, 221.0], [287.14679, 55.0], [305.122009, 999.0], [305.161499, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 220.0738 Da; putative annotation: IPTG CollisionEnergy:102040; putative formula: C9H16O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E10:scan:800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350831", "EXTRACTSCAN": "29292", "SCANS": "29292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5911000000-e0df0a0459d54f0003e2"}, "peaks": [[53.7995, 34.0], [59.010601, 34.0], [59.013199, 157.0], [61.439701, 32.0], [63.6264, 31.0], [69.391502, 32.0], [71.013397, 303.0], [73.028999, 159.0], [76.100304, 33.0], [77.459198, 35.0], [85.029099, 163.0], [87.543999, 43.0], [87.885399, 38.0], [89.024101, 76.0], [92.918701, 43.0], [93.034302, 57.0], [99.008797, 79.0], [101.024399, 443.0], [113.024498, 188.0], [117.034401, 56.0], [119.050003, 73.0], [145.029602, 999.0], [159.029495, 49.0], [161.0457, 174.0], [173.045593, 105.0], [193.919006, 43.0], [249.134506, 429.0], [295.251587, 43.0], [312.300903, 45.0], [339.574097, 44.0], [362.887085, 39.0], [381.177094, 210.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 30.0035 Da; putative annotation: N/A; putative formula: CH3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_67_Top10_posneg:scan:1027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350832", "EXTRACTSCAN": "29293", "SCANS": "29293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1900000000-020ab6a3274af852dc8e"}, "peaks": [[69.008698, 34.0], [69.008904, 53.0], [69.009201, 56.0], [69.009499, 37.0], [82.016602, 46.0], [82.016899, 80.0], [82.017303, 101.0], [82.017601, 77.0], [82.017998, 43.0], [96.0196, 45.0], [96.019997, 75.0], [96.0205, 87.0], [96.020897, 63.0], [96.0214, 34.0], [96.032204, 32.0], [96.0326, 55.0], [96.033096, 66.0], [96.033501, 47.0], [109.041, 26.0], [112.013397, 59.0], [112.013901, 203.0], [112.014503, 432.0], [112.015099, 677.0], [112.015602, 693.0], [112.016197, 451.0], [112.0168, 219.0], [112.017303, 59.0], [112.028, 26.0], [126.028297, 40.0], [126.0289, 128.0], [126.029602, 402.0], [126.030296, 723.0], [126.030899, 999.0], [126.031601, 841.0], [126.032303, 505.0], [126.032997, 194.0], [126.0336, 49.0], [142.025696, 25.0], [156.039505, 38.0], [156.040497, 78.0], [156.041397, 116.0], [156.042297, 107.0], [156.043198, 66.0], [156.044205, 28.0], [170.018204, 47.0], [170.019302, 112.0], [170.020294, 182.0], [170.021393, 199.0], [170.0224, 134.0], [170.023499, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 640.3831 Da; putative annotation: N/A; putative formula: C35H52N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.429000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350833", "EXTRACTSCAN": "29294", "SCANS": "29294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4300101900-96516225a02d1608f095"}, "peaks": [[59.012501, 40.0], [59.9706, 18.0], [62.041698, 17.0], [70.783203, 19.0], [71.012497, 156.0], [73.028, 42.0], [83.588203, 16.0], [84.461098, 21.0], [85.028, 51.0], [89.023102, 29.0], [96.998497, 37.0], [99.0075, 45.0], [101.023102, 195.0], [113.023201, 59.0], [143.033798, 19.0], [149.526901, 16.0], [158.221207, 16.0], [159.029205, 23.0], [161.0448, 101.0], [211.472107, 23.0], [251.673401, 18.0], [273.965912, 18.0], [447.312012, 152.0], [603.521301, 20.0], [609.363586, 198.0], [755.422729, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 215.1161 Da; putative annotation: N/A; putative formula: C10H17NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350834", "EXTRACTSCAN": "29295", "SCANS": "29295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9840200000-7f319087b12359c115cf"}, "peaks": [[51.265701, 53.0], [57.0336, 57.0], [58.0289, 73.0], [59.012901, 287.0], [71.012901, 343.0], [72.992104, 351.0], [73.028503, 49.0], [74.986198, 54.0], [75.008003, 243.0], [82.150902, 49.0], [83.012604, 109.0], [85.028397, 346.0], [86.023804, 53.0], [87.007599, 256.0], [89.023399, 94.0], [94.028503, 53.0], [95.012604, 64.0], [96.044899, 59.0], [97.028603, 55.0], [99.007698, 145.0], [99.043999, 87.0], [100.039497, 442.0], [109.028503, 71.0], [110.023903, 54.0], [112.0392, 186.0], [113.023499, 355.0], [115.002602, 64.0], [121.1511, 50.0], [124.039101, 95.0], [126.054901, 113.0], [127.869301, 55.0], [128.034195, 301.0], [129.018402, 56.0], [133.013, 53.0], [136.039001, 84.0], [141.042297, 57.0], [152.034302, 68.0], [154.049896, 283.0], [156.065308, 75.0], [157.862198, 62.0], [158.045303, 104.0], [172.059799, 98.0], [191.092102, 79.0], [216.051498, 68.0], [219.303802, 392.0], [232.117599, 91.0], [276.072388, 999.0], [393.499786, 53.0], [408.090515, 67.0], [408.153503, 594.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 28.0306 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002796:QCDDA_SCAN1_02_HILICneg:scan:918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350835", "EXTRACTSCAN": "29296", "SCANS": "29296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-2900000000-8196acc09923c8dd001b"}, "peaks": [[60.354301, 83.0], [65.549698, 71.0], [67.556297, 68.0], [69.4207, 70.0], [77.838699, 84.0], [79.251999, 84.0], [80.457703, 73.0], [94.780998, 85.0], [99.9245, 105.0], [106.064903, 351.0], [117.1558, 86.0], [134.059998, 999.0], [135.209793, 83.0], [136.499298, 80.0], [150.018997, 122.0], [154.946304, 382.0], [177.902298, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 168.188 Da; putative annotation: N/A; putative formula: C12H24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_G8_78:scan:2099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350836", "EXTRACTSCAN": "29297", "SCANS": "29297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmi-9600000000-24eed324939fe344e462"}, "peaks": [[55.018101, 135.0], [56.417099, 89.0], [59.0131, 999.0], [67.105698, 93.0], [71.013, 518.0], [73.028801, 271.0], [76.100098, 101.0], [83.013298, 144.0], [85.028999, 373.0], [88.864799, 97.0], [89.024002, 143.0], [96.975899, 102.0], [99.0084, 153.0], [101.024101, 847.0], [109.1549, 127.0], [109.977203, 93.0], [113.024696, 193.0], [118.495903, 116.0], [118.992699, 214.0], [120.738998, 101.0], [122.969299, 231.0], [161.046402, 176.0], [162.982498, 182.0], [165.712296, 107.0], [168.300995, 100.0], [231.821594, 93.0], [240.1035, 104.0], [284.314789, 109.0], [347.244507, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 354.2925 Da; putative annotation: N/A; putative formula: C25H38O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350837", "EXTRACTSCAN": "29298", "SCANS": "29298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgi-9251800000-d4f302bb35080c73f297"}, "peaks": [[57.033501, 105.0], [59.012798, 333.0], [68.994598, 53.0], [69.0336, 131.0], [71.012901, 226.0], [72.992104, 155.0], [73.028297, 58.0], [75.007797, 325.0], [83.049301, 53.0], [85.028503, 336.0], [87.007698, 118.0], [87.043999, 84.0], [89.0233, 105.0], [95.012901, 90.0], [96.959198, 66.0], [97.064796, 53.0], [99.007698, 156.0], [101.022903, 54.0], [112.983803, 51.0], [113.023399, 478.0], [117.018303, 61.0], [129.017807, 47.0], [175.022995, 58.0], [205.068893, 47.0], [224.378494, 64.0], [249.060593, 90.0], [267.072601, 120.0], [278.982208, 51.0], [281.248688, 999.0], [282.252502, 147.0], [302.985809, 68.0], [322.993195, 62.0], [340.985596, 72.0], [346.992096, 65.0], [364.982605, 100.0], [378.98111, 47.0], [390.988495, 49.0], [402.976196, 54.0], [409.310913, 506.0], [410.312988, 143.0], [411.325714, 68.0], [412.987213, 53.0], [443.356598, 84.0], [453.300812, 761.0], [454.303314, 287.0], [455.357086, 59.0], [457.368011, 109.0], [459.384186, 95.0], [490.976288, 73.0], [508.976501, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Ketogluconic\u00a0acid (delta mass: 285.2018 Da; putative annotation: N/A; putative formula: C10H23N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:2146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350838", "EXTRACTSCAN": "29299", "SCANS": "29299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0209-9300200000-9def96e264ed579374a5"}, "peaks": [[53.928101, 81.0], [57.0331, 84.0], [59.012402, 460.0], [63.329498, 85.0], [71.012398, 557.0], [72.991501, 321.0], [75.007301, 508.0], [85.027802, 703.0], [86.031197, 121.0], [87.007202, 208.0], [89.023003, 147.0], [91.821602, 85.0], [95.593002, 86.0], [99.007401, 130.0], [101.023003, 102.0], [113.023003, 675.0], [114.026497, 184.0], [116.010201, 125.0], [120.121902, 88.0], [152.205307, 90.0], [234.012405, 96.0], [302.205902, 160.0], [360.21109, 109.0], [478.235809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 1231.0147 Da; putative annotation: N/A; putative formula: C82H134O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1410.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_PLANK_NEG:scan:6276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350839", "EXTRACTSCAN": "29300", "SCANS": "29300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9846010600-ebe8ea4669dd5e291453"}, "peaks": [[59.013901, 116.0], [59.379902, 78.0], [71.014099, 384.0], [85.029404, 97.0], [89.024101, 460.0], [93.261703, 93.0], [99.714203, 113.0], [101.024399, 282.0], [113.024696, 190.0], [117.728401, 92.0], [119.035103, 341.0], [168.779099, 99.0], [179.056396, 107.0], [194.179001, 102.0], [211.207703, 165.0], [253.218002, 190.0], [257.212311, 157.0], [312.2547, 821.0], [390.194702, 91.0], [462.311401, 83.0], [524.476074, 107.0], [542.482971, 94.0], [704.535278, 999.0], [853.416199, 89.0], [1211.568726, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylulose 5-phosphate (delta mass: 102.0312 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:2795", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350840", "EXTRACTSCAN": "29301", "SCANS": "29301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-7922000000-b10e069f0fd77e2cdd90"}, "peaks": [[53.402302, 23.0], [59.012402, 198.0], [63.641399, 21.0], [65.284897, 23.0], [71.012398, 92.0], [73.028, 25.0], [74.023697, 27.0], [78.957497, 999.0], [87.007202, 547.0], [89.022797, 34.0], [96.967903, 279.0], [99.007301, 21.0], [101.022797, 55.0], [102.000504, 43.0], [104.033501, 26.0], [108.019897, 302.0], [109.028198, 119.0], [113.022598, 58.0], [124.005898, 36.0], [130.9422, 27.0], [135.029404, 793.0], [145.096497, 23.0], [150.053802, 37.0], [151.024902, 44.0], [151.038101, 52.0], [151.058395, 33.0], [161.043793, 221.0], [165.954895, 25.0], [176.994095, 213.0], [189.955093, 32.0], [190.966599, 25.0], [195.004593, 653.0], [207.966202, 89.0], [211.107498, 31.0], [216.918304, 22.0], [226.001907, 82.0], [227.9991, 36.0], [234.931107, 47.0], [243.079407, 55.0], [248.993195, 59.0], [249.975693, 32.0], [271.080688, 136.0], [271.98999, 53.0], [287.132294, 32.0], [313.109314, 64.0], [330.759705, 73.0], [330.91861, 31.0], [331.042603, 532.0], [331.088898, 26.0], [331.155304, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 120.067 Da; putative annotation: N/A; putative formula: C7H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S3:scan:559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350841", "EXTRACTSCAN": "29302", "SCANS": "29302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7930000000-e3e555f973103e7748e1"}, "peaks": [[59.014, 999.0], [70.999001, 45.0], [72.992897, 73.0], [80.965103, 72.0], [87.046898, 140.0], [111.019501, 119.0], [112.037598, 34.0], [116.068901, 46.0], [123.007401, 54.0], [123.044502, 12.0], [125.023804, 36.0], [126.982697, 73.0], [135.047897, 19.0], [137.067993, 50.0], [141.102798, 38.0], [149.066101, 79.0], [151.038193, 79.0], [151.076797, 211.0], [153.055496, 40.0], [154.051102, 80.0], [154.980698, 301.0], [165.054794, 28.0], [169.067093, 42.0], [169.124496, 70.0], [169.138702, 42.0], [179.038406, 57.0], [179.122894, 29.0], [181.083893, 14.0], [181.136307, 43.0], [207.108795, 185.0], [209.052795, 16.0], [209.087296, 16.0], [225.114197, 97.0], [269.043396, 35.0], [269.065887, 211.0], [269.118195, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 11.9884 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Sept_m18:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350842", "EXTRACTSCAN": "29303", "SCANS": "29303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-5900000000-f72466511c448a967f09"}, "peaks": [[59.008701, 42.0], [66.029297, 160.0], [71.0084, 30.0], [78.954803, 189.0], [79.953102, 264.0], [80.961304, 207.0], [82.0261, 37.0], [85.026299, 37.0], [88.037697, 25.0], [94.028198, 993.0], [94.034103, 38.0], [96.959801, 89.0], [96.968597, 178.0], [97.959396, 25.0], [106.9795, 26.0], [107.0495, 41.0], [108.020897, 25.0], [108.044601, 999.0], [109.028603, 254.0], [109.047699, 43.0], [110.023598, 30.0], [112.955498, 76.0], [113.9543, 41.0], [114.950798, 35.0], [116.050003, 25.0], [122.060402, 94.0], [124.006699, 170.0], [124.039597, 100.0], [125.024002, 64.0], [128.0345, 119.0], [129.054993, 225.0], [130.991898, 246.0], [138.031296, 106.0], [140.950699, 38.0], [141.949905, 43.0], [151.039093, 79.0], [151.060593, 81.0], [152.001801, 32.0], [152.034393, 413.0], [152.070801, 33.0], [152.893906, 106.0], [152.904404, 132.0], [153.018295, 29.0], [166.016495, 69.0], [168.961594, 111.0], [195.029099, 78.0], [195.0504, 33.0], [195.066406, 34.0], [196.061096, 43.0], [196.097595, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Nicotinamide adenine dinucleotide (delta mass: 348.0601 Da; putative annotation: N/A; putative formula: C16H16N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1010.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2GC03crt-10242018-1:scan:320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350843", "EXTRACTSCAN": "29304", "SCANS": "29304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1113190010-bb736703be63adaca2c4"}, "peaks": [[131.1642, 18.0], [134.049606, 18.0], [140.9384, 18.0], [153.310196, 18.0], [158.9207, 35.0], [176.495895, 18.0], [192.996902, 18.0], [203.617401, 18.0], [210.999298, 18.0], [249.022003, 18.0], [252.320801, 18.0], [272.964111, 54.0], [298.097412, 18.0], [303.776398, 18.0], [309.923706, 18.0], [311.304504, 18.0], [317.776306, 18.0], [327.030396, 18.0], [328.047211, 126.0], [336.10141, 18.0], [344.824585, 18.0], [346.070801, 18.0], [347.043213, 72.0], [355.932892, 18.0], [356.545685, 18.0], [361.123688, 18.0], [368.050995, 18.0], [385.191406, 18.0], [408.019806, 54.0], [409.026886, 18.0], [410.524414, 18.0], [414.087311, 18.0], [426.012787, 54.0], [430.177887, 18.0], [437.499207, 18.0], [540.048828, 999.0], [541.026917, 35.0], [553.888428, 18.0], [621.866516, 18.0], [669.596985, 18.0], [676.081787, 18.0], [755.434082, 18.0], [756.070618, 18.0], [870.076721, 18.0], [885.148376, 18.0], [888.111877, 179.0], [893.390991, 18.0], [909.922424, 18.0], [925.518616, 18.0], [1010.170471, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 697.6227 Da; putative annotation: N/A; putative formula: C43H87NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "876.679000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:7498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350844", "EXTRACTSCAN": "29305", "SCANS": "29305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9610301010-c6b3615c7da904ee9cb8"}, "peaks": [[57.3559, 153.0], [59.013901, 697.0], [62.991699, 129.0], [63.470901, 128.0], [63.695499, 140.0], [64.557404, 139.0], [68.995903, 176.0], [71.013901, 545.0], [89.0243, 848.0], [91.5942, 134.0], [100.933502, 310.0], [101.024696, 546.0], [112.985802, 477.0], [113.0243, 299.0], [119.035698, 340.0], [134.894806, 180.0], [253.216003, 141.0], [282.700104, 148.0], [287.130005, 196.0], [337.344513, 236.0], [438.396393, 999.0], [449.375702, 174.0], [582.803589, 161.0], [597.986877, 147.0], [650.578613, 210.0], [668.588684, 168.0], [696.612305, 186.0], [830.633179, 151.0], [876.682678, 415.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 378.183 Da; putative annotation: Hexyl 6-O-pentopyranosylhexopyranoside; putative formula: C17H30O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:1366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350845", "EXTRACTSCAN": "29306", "SCANS": "29306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500010000-51733ad294a9246167ad"}, "peaks": [[50.195999, 37.0], [56.302601, 37.0], [58.079102, 35.0], [59.012299, 999.0], [59.015099, 90.0], [59.682899, 42.0], [69.033096, 95.0], [71.012398, 250.0], [73.028, 204.0], [84.124298, 40.0], [85.028099, 186.0], [89.023102, 227.0], [92.823303, 40.0], [95.012299, 456.0], [95.017197, 40.0], [95.048897, 146.0], [101.023102, 339.0], [103.038597, 184.0], [113.023201, 81.0], [119.034203, 82.0], [124.664803, 42.0], [136.417694, 43.0], [146.138702, 52.0], [147.080307, 110.0], [152.358597, 46.0], [159.080902, 74.0], [166.554001, 44.0], [177.091095, 157.0], [191.070908, 574.0], [221.081802, 119.0], [226.189194, 50.0], [255.139297, 63.0], [351.195404, 87.0], [367.180908, 163.0], [395.187805, 73.0], [463.197296, 99.0], [515.264587, 105.0], [541.24292, 77.0], [559.254883, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 39.9931 Da; putative annotation: N/A; putative formula: C2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "150.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048165TP84_1Philic_P3b10_01_14258:scan:1048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350846", "EXTRACTSCAN": "29307", "SCANS": "29307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9200000000-4e787b1deee7dd6f3b8f"}, "peaks": [[15.7826, 126.0], [18.6185, 57.0], [22.7019, 57.0], [36.032101, 52.0], [36.225899, 52.0], [37.083302, 52.0], [38.564602, 52.0], [38.993698, 52.0], [39.907001, 52.0], [40.0228, 304.0], [40.395699, 52.0], [41.668201, 52.0], [41.800999, 52.0], [41.998199, 999.0], [42.138401, 86.0], [42.234299, 52.0], [42.384399, 161.0], [42.656502, 52.0], [42.851799, 52.0], [42.945, 52.0], [43.1493, 52.0], [43.253201, 52.0], [43.537399, 52.0], [43.640701, 52.0], [44.5443, 52.0], [44.764, 52.0], [46.2491, 52.0], [48.0243, 52.0], [48.540401, 52.0], [49.6422, 52.0], [49.7314, 52.0], [53.168201, 52.0], [53.260399, 57.0], [53.384998, 52.0], [61.987099, 333.0], [62.274899, 57.0], [63.1661, 57.0], [65.998299, 649.0], [81.046898, 201.0], [89.016899, 310.0], [99.925102, 293.0], [105.001198, 189.0], [107.997002, 299.0], [108.0438, 75.0], [108.3685, 69.0], [123.9384, 253.0], [124.518898, 63.0], [127.562798, 57.0], [136.016296, 316.0], [150.446198, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 638.2792 Da; putative annotation: N/A; putative formula: C31H47N2O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T5_Final:scan:10299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350847", "EXTRACTSCAN": "29308", "SCANS": "29308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-23ebac5ea313266f80a9"}, "peaks": [[51.296299, 58.0], [53.722198, 60.0], [56.494598, 72.0], [59.012901, 382.0], [61.188801, 66.0], [63.439899, 72.0], [71.0131, 257.0], [76.084099, 76.0], [79.187103, 83.0], [85.029099, 99.0], [85.177299, 68.0], [85.230598, 64.0], [87.008202, 93.0], [89.024002, 325.0], [91.358398, 75.0], [91.912903, 78.0], [101.024101, 462.0], [103.253403, 80.0], [108.462097, 91.0], [112.985703, 118.0], [113.0242, 217.0], [119.034897, 115.0], [125.0242, 113.0], [131.034698, 136.0], [146.960403, 87.0], [164.802399, 92.0], [165.128006, 163.0], [165.670593, 84.0], [169.013596, 111.0], [180.4198, 84.0], [183.138702, 999.0], [184.142197, 118.0], [218.016403, 92.0], [227.128799, 236.0], [304.274109, 104.0], [357.17041, 90.0], [397.092896, 91.0], [404.384705, 97.0], [475.514496, 94.0], [552.950317, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 244.1308 Da; putative annotation: N/A; putative formula: C12H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350848", "EXTRACTSCAN": "29309", "SCANS": "29309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-0900000000-347c080898d6b44702b3"}, "peaks": [[59.012402, 25.0], [71.012398, 22.0], [72.991699, 91.0], [89.022797, 19.0], [96.958603, 38.0], [101.022797, 17.0], [109.028198, 50.0], [113.023499, 16.0], [116.927101, 30.0], [123.0438, 36.0], [133.028397, 88.0], [134.036194, 30.0], [135.033096, 19.0], [135.0439, 999.0], [136.046707, 49.0], [137.023102, 26.0], [147.043396, 14.0], [149.023499, 24.0], [149.059692, 15.0], [151.039001, 26.0], [159.043701, 12.0], [161.009399, 15.0], [161.0233, 519.0], [161.037399, 14.0], [162.027405, 15.0], [170.150696, 13.0], [175.038803, 31.0], [177.019104, 14.0], [177.054901, 13.0], [178.026596, 20.0], [179.017502, 12.0], [179.033997, 747.0], [180.037704, 17.0], [191.033493, 18.0], [193.050003, 22.0], [197.044205, 67.0], [203.106201, 61.0], [219.028702, 57.0], [221.044998, 16.0], [235.0616, 14.0], [247.097198, 15.0], [255.066406, 20.0], [267.066498, 19.0], [269.082794, 15.0], [285.041199, 16.0], [311.055206, 21.0], [313.071594, 18.0], [341.066315, 76.0], [423.163391, 20.0], [503.011292, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 256.1104 Da; putative annotation: N/A; putative formula: C9H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350849", "EXTRACTSCAN": "29310", "SCANS": "29310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9521400000-5e9f51bae25138626796"}, "peaks": [[57.033798, 100.0], [58.824699, 81.0], [59.012901, 278.0], [69.033699, 96.0], [71.012802, 252.0], [72.992104, 311.0], [73.028503, 333.0], [75.007698, 179.0], [78.9179, 94.0], [81.0336, 113.0], [83.049103, 105.0], [85.028999, 156.0], [87.007599, 199.0], [87.043999, 121.0], [93.033501, 133.0], [95.049103, 102.0], [97.028297, 147.0], [99.043999, 107.0], [101.023499, 140.0], [107.049599, 78.0], [109.028503, 99.0], [110.023499, 81.0], [111.0439, 184.0], [113.0233, 183.0], [115.038696, 125.0], [121.064697, 100.0], [121.782204, 77.0], [123.044098, 110.0], [123.080399, 91.0], [125.023003, 128.0], [137.059799, 130.0], [161.097, 79.0], [165.0914, 88.0], [173.059799, 134.0], [199.111603, 80.0], [213.127304, 86.0], [225.738297, 112.0], [253.123901, 94.0], [255.104904, 96.0], [257.119598, 97.0], [267.138489, 95.0], [285.114288, 133.0], [285.147797, 125.0], [303.590515, 83.0], [311.128113, 91.0], [373.132599, 189.0], [405.154785, 122.0], [417.122986, 142.0], [431.137787, 87.0], [449.139191, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 75.0312 Da; putative annotation: N/A; putative formula: C2H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El2243_5:scan:5249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350850", "EXTRACTSCAN": "29311", "SCANS": "29311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-5920000000-1237b4a9bf13fc7350b2"}, "peaks": [[51.657101, 150.0], [54.4034, 111.0], [59.012901, 326.0], [71.012802, 232.0], [74.028801, 126.0], [74.271896, 104.0], [89.023201, 709.0], [101.023102, 166.0], [102.258499, 118.0], [106.105003, 126.0], [110.034897, 999.0], [112.039902, 126.0], [113.023697, 143.0], [119.034103, 197.0], [139.086899, 420.0], [162.030594, 121.0], [182.483093, 114.0], [186.046402, 127.0], [193.042206, 154.0], [204.988693, 909.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 636.3806 Da; putative annotation: N/A; putative formula: C26H52N8O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E4_BE4_01_3270:scan:213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350851", "EXTRACTSCAN": "29312", "SCANS": "29312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2712000109-f32064c38caf6c744e4e"}, "peaks": [[71.013702, 118.0], [89.0224, 184.0], [99.749901, 126.0], [99.794197, 49.0], [101.0243, 274.0], [104.258102, 137.0], [112.985901, 90.0], [113.028297, 176.0], [159.031006, 130.0], [161.045807, 159.0], [179.056595, 463.0], [180.4879, 67.0], [221.065994, 316.0], [332.147491, 116.0], [341.103699, 111.0], [355.154388, 56.0], [359.961212, 63.0], [375.058685, 94.0], [708.139282, 55.0], [751.422485, 134.0], [752.413391, 38.0], [752.460571, 81.0], [769.404602, 51.0], [930.226074, 34.0], [931.493286, 999.0], [931.572876, 53.0], [932.471924, 527.0], [933.518494, 79.0], [935.475403, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 432.197 Da; putative annotation: N/A; putative formula: C24H32O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350852", "EXTRACTSCAN": "29313", "SCANS": "29313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2490000000-7456e417828d46ddeba4"}, "peaks": [[51.6712, 10.0], [53.1744, 10.0], [59.012798, 14.0], [71.012802, 37.0], [75.007698, 76.0], [84.737602, 12.0], [85.028397, 23.0], [87.007896, 13.0], [98.391502, 11.0], [98.701202, 10.0], [99.007698, 84.0], [115.075302, 164.0], [116.927803, 11.0], [129.018295, 106.0], [131.033798, 15.0], [141.018204, 29.0], [159.029297, 44.0], [169.818298, 11.0], [177.039703, 161.0], [195.0504, 18.0], [204.944, 11.0], [248.340195, 11.0], [257.102203, 20.0], [293.124115, 999.0], [297.002014, 11.0], [341.219086, 11.0], [468.255798, 14.0], [609.237183, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TREHALOSE (delta mass: 500.1746 Da; putative annotation: N/A; putative formula: C22H33N2O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002077:20190429_JJ_VB_BioSFA_Pttime_1_QE144_Ag68377-924_USHXG01160_NEG_MSMS-v2_50_pellet-12d_2_IR02_NA_131:scan:5439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350853", "EXTRACTSCAN": "29314", "SCANS": "29314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2300000090-450dbb1d693ecffd04e5"}, "peaks": [[59.013302, 18.0], [71.013496, 91.0], [73.029198, 11.0], [85.029404, 58.0], [87.008598, 10.0], [89.0243, 58.0], [95.013802, 27.0], [101.024498, 59.0], [113.024597, 200.0], [119.034599, 25.0], [125.024399, 14.0], [143.035004, 13.0], [161.045807, 34.0], [179.055893, 10.0], [193.071594, 45.0], [355.125214, 26.0], [517.177185, 53.0], [841.283813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 195.1984 Da; putative annotation: N/A; putative formula: C13H25N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D6_499:scan:2281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350854", "EXTRACTSCAN": "29315", "SCANS": "29315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi1-9414000000-72e3b2ef67df07f2ce73"}, "peaks": [[57.033298, 52.0], [59.013, 999.0], [60.016602, 46.0], [70.275002, 40.0], [71.0131, 328.0], [72.423401, 48.0], [73.028702, 240.0], [83.013199, 107.0], [85.0289, 245.0], [86.000397, 54.0], [89.023903, 102.0], [99.008301, 72.0], [101.024002, 804.0], [109.013199, 47.0], [111.275902, 50.0], [113.0243, 148.0], [119.034302, 52.0], [136.348007, 48.0], [161.045197, 79.0], [175.200302, 49.0], [203.638, 52.0], [210.690002, 48.0], [229.226395, 57.0], [286.25769, 117.0], [314.252014, 96.0], [347.244202, 783.0], [374.300293, 391.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 558.303 Da; putative annotation: N/A; putative formula: C33H42N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Final:scan:12085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350855", "EXTRACTSCAN": "29316", "SCANS": "29316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5690000000-d087b327f5a3e70e5e44"}, "peaks": [[51.8727, 44.0], [59.013302, 260.0], [60.862099, 50.0], [61.9958, 57.0], [66.2043, 49.0], [71.013397, 141.0], [80.189697, 54.0], [87.008598, 82.0], [89.0243, 242.0], [91.913902, 160.0], [92.363701, 55.0], [96.759399, 56.0], [100.027199, 54.0], [101.0242, 269.0], [101.266098, 58.0], [110.0532, 51.0], [111.395699, 50.0], [113.024696, 101.0], [125.024902, 93.0], [126.424004, 57.0], [127.089104, 57.0], [135.999603, 54.0], [137.024704, 67.0], [160.137802, 50.0], [161.046097, 65.0], [169.014801, 56.0], [170.308197, 69.0], [171.102905, 70.0], [183.139297, 94.0], [191.797699, 70.0], [209.008301, 62.0], [233.156296, 70.0], [235.082001, 123.0], [235.170502, 90.0], [253.093399, 80.0], [254.650299, 63.0], [275.202209, 206.0], [276.205292, 58.0], [293.212189, 999.0], [294.2164, 232.0], [397.133698, 122.0], [415.146606, 88.0], [418.95459, 69.0], [523.484009, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 30.0109 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:52_b1t4_double_KO:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350856", "EXTRACTSCAN": "29317", "SCANS": "29317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-aaf8fa8e00483d618850"}, "peaks": [[93.033501, 29.0], [95.060204, 16.0], [119.049004, 13.0], [185.071503, 220.0], [186.079498, 11.0], [187.087097, 999.0], [215.118896, 22.0], [229.098007, 54.0], [259.108704, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cotarnine Chloride (delta mass: 116.6427 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.712000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:22-01391_NEG:scan:1522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350857", "EXTRACTSCAN": "29318", "SCANS": "29318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9411000000-c6192f651a023f1229af"}, "peaks": [[53.352001, 90.0], [61.7878, 85.0], [74.603203, 75.0], [79.331802, 79.0], [92.928101, 547.0], [94.925102, 999.0], [96.544998, 93.0], [96.922096, 239.0], [104.045197, 96.0], [108.446098, 96.0], [115.631302, 94.0], [152.883606, 389.0], [154.880707, 203.0], [155.922394, 86.0], [160.048401, 81.0], [212.839798, 162.0], [280.989288, 96.0], [302.269592, 97.0], [320.144287, 97.0], [350.393402, 102.0], [350.611694, 95.0], [372.082306, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Quinolinone, 3-bromo-8-methoxy-2-methyl- (delta mass: 297.3408 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301317_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_3_Neg:scan:3951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350858", "EXTRACTSCAN": "29319", "SCANS": "29319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9111010000-6d71ebe4ecf40e67bc64"}, "peaks": [[50.795898, 58.0], [69.736099, 64.0], [78.9179, 904.0], [79.956703, 72.0], [80.915901, 999.0], [93.754097, 71.0], [96.959198, 222.0], [98.977898, 70.0], [111.007698, 65.0], [148.574402, 72.0], [157.294907, 72.0], [170.679001, 69.0], [181.847107, 74.0], [187.820099, 64.0], [206.405304, 73.0], [220.912399, 122.0], [220.937302, 158.0], [234.128693, 72.0], [296.337585, 90.0], [314.987, 91.0], [316.616913, 72.0], [333.714508, 74.0], [334.996094, 91.0], [353.10849, 70.0], [358.992706, 96.0], [482.977692, 121.0], [502.975403, 131.0], [517.31897, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 170.0849 Da; putative annotation: N/A; putative formula: C11H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_58:scan:1287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350859", "EXTRACTSCAN": "29320", "SCANS": "29320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a5a-6930000000-4fa3ef89c12143dfacab"}, "peaks": [[57.034401, 122.0], [58.0294, 397.0], [59.013401, 567.0], [69.034203, 160.0], [69.484703, 109.0], [71.013802, 245.0], [72.992897, 270.0], [74.024399, 482.0], [79.957298, 203.0], [80.965103, 265.0], [85.028999, 162.0], [86.024597, 219.0], [87.008904, 269.0], [89.576401, 125.0], [91.690903, 111.0], [94.867599, 112.0], [97.029297, 179.0], [99.008797, 167.0], [101.023903, 149.0], [102.019501, 255.0], [106.070297, 132.0], [109.065498, 148.0], [110.024498, 251.0], [110.417099, 111.0], [111.045197, 188.0], [112.040199, 131.0], [124.039803, 161.0], [130.065796, 879.0], [138.055893, 235.0], [149.059998, 138.0], [150.055405, 154.0], [156.081696, 153.0], [157.077301, 245.0], [158.061005, 717.0], [169.078201, 148.0], [173.109299, 279.0], [183.092606, 626.0], [189.092102, 177.0], [189.283401, 116.0], [190.123093, 185.0], [195.092697, 127.0], [199.088104, 249.0], [201.102798, 359.0], [215.085205, 195.0], [215.1073, 132.0], [217.098206, 499.0], [227.082993, 146.0], [229.861496, 119.0], [245.093094, 999.0], [259.107208, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 59.9842 Da; putative annotation: N/A; putative formula: CO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350860", "EXTRACTSCAN": "29321", "SCANS": "29321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9700000000-bb1d3f125baabff90df9"}, "peaks": [[52.9594, 49.0], [55.017601, 80.0], [57.033199, 61.0], [58.748798, 48.0], [59.0126, 79.0], [60.014198, 48.0], [62.037998, 50.0], [63.173698, 46.0], [67.017403, 80.0], [69.033203, 545.0], [70.101898, 99.0], [70.105499, 141.0], [71.012604, 183.0], [73.472397, 49.0], [79.0541, 191.0], [81.259598, 42.0], [83.012703, 83.0], [85.028198, 200.0], [95.048897, 440.0], [96.7799, 67.0], [97.028297, 501.0], [97.064697, 820.0], [99.0075, 308.0], [99.0438, 57.0], [100.629601, 48.0], [101.0233, 57.0], [108.0205, 89.0], [111.007698, 116.0], [111.043602, 124.0], [111.080101, 77.0], [113.023201, 455.0], [113.059303, 93.0], [123.034897, 59.0], [123.043701, 999.0], [128.034698, 62.0], [130.368698, 47.0], [137.059799, 234.0], [141.018005, 696.0], [141.054596, 191.0], [155.034103, 69.0], [167.033493, 76.0], [176.244598, 50.0], [185.007996, 57.0], [185.043793, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 284.0904 Da; putative annotation: N/A; putative formula: C14H20O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096921_n:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350861", "EXTRACTSCAN": "29322", "SCANS": "29322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9200000000-f91b6517d56337fd5fea"}, "peaks": [[59.012299, 440.0], [66.097298, 157.0], [70.722397, 154.0], [71.012299, 537.0], [85.028099, 202.0], [89.023003, 999.0], [96.958603, 708.0], [99.007599, 228.0], [101.023003, 231.0], [125.023102, 520.0], [138.951996, 155.0], [149.044693, 176.0], [233.066299, 345.0], [339.283386, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 579.4858 Da; putative annotation: N/A; putative formula: C35H65NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.511000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:5229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350862", "EXTRACTSCAN": "29323", "SCANS": "29323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9500001000-d656c5c8b169b3433906"}, "peaks": [[57.033501, 119.0], [59.012798, 341.0], [68.335403, 78.0], [71.012802, 726.0], [71.313004, 84.0], [72.991997, 240.0], [74.404099, 81.0], [74.432899, 82.0], [74.469299, 110.0], [74.4842, 109.0], [74.494301, 78.0], [75.007698, 180.0], [77.965797, 78.0], [79.763, 78.0], [80.964203, 127.0], [81.417198, 86.0], [81.835602, 88.0], [82.515198, 102.0], [85.028603, 455.0], [87.007797, 273.0], [89.023399, 142.0], [91.935799, 95.0], [103.0709, 87.0], [113.023598, 999.0], [116.358704, 108.0], [127.373199, 72.0], [127.4785, 76.0], [133.013397, 113.0], [135.265594, 81.0], [141.826508, 72.0], [154.995407, 351.0], [168.3078, 83.0], [169.392395, 74.0], [172.008499, 84.0], [175.024704, 91.0], [190.585205, 73.0], [216.255402, 96.0], [225.007599, 134.0], [228.822693, 75.0], [230.615402, 78.0], [314.339111, 86.0], [329.697906, 80.0], [356.018311, 81.0], [365.172791, 78.0], [367.127289, 82.0], [486.924591, 91.0], [675.239197, 94.0], [686.520325, 274.0], [687.526428, 103.0], [724.243774, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 471.4305 Da; putative annotation: N/A; putative formula: C29H53N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350863", "EXTRACTSCAN": "29324", "SCANS": "29324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9401000000-2edff983c96cfa873800"}, "peaks": [[56.873501, 59.0], [57.0336, 115.0], [58.6488, 55.0], [59.012798, 363.0], [62.4459, 57.0], [68.638199, 63.0], [71.012802, 671.0], [72.992104, 127.0], [75.007599, 213.0], [76.387802, 58.0], [77.425797, 57.0], [77.7976, 62.0], [79.695801, 55.0], [85.028503, 559.0], [87.007698, 213.0], [89.023399, 119.0], [89.7425, 52.0], [93.595001, 50.0], [94.885399, 60.0], [99.007797, 57.0], [100.366402, 60.0], [102.168297, 56.0], [113.019699, 79.0], [113.023499, 999.0], [144.937302, 67.0], [169.122696, 65.0], [175.0242, 95.0], [195.067795, 63.0], [212.164597, 61.0], [253.810898, 60.0], [272.254089, 59.0], [303.509888, 121.0], [308.628601, 59.0], [340.105011, 60.0], [356.454193, 61.0], [383.758606, 57.0], [401.945892, 67.0], [404.190094, 60.0], [405.821808, 53.0], [456.371307, 65.0], [546.433411, 57.0], [646.453613, 303.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 323.1893 Da; putative annotation: N/A; putative formula: C14H25N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_54NEG:scan:3812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350864", "EXTRACTSCAN": "29325", "SCANS": "29325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6921180000-7a60cfe1b7dbfd14c8bc"}, "peaks": [[53.030701, 54.0], [58.8606, 54.0], [63.118698, 49.0], [63.544998, 59.0], [63.937, 51.0], [65.074898, 58.0], [71.013603, 72.0], [72.993103, 127.0], [74.2798, 65.0], [75.334198, 54.0], [85.029404, 109.0], [101.0243, 75.0], [103.003799, 70.0], [113.024597, 309.0], [127.655403, 56.0], [131.035599, 62.0], [156.058304, 116.0], [158.979996, 56.0], [173.473999, 100.0], [189.065796, 59.0], [193.035995, 110.0], [196.891693, 58.0], [225.878098, 61.0], [234.741898, 54.0], [292.171204, 163.0], [312.408508, 54.0], [322.181885, 96.0], [336.628204, 67.0], [404.503296, 68.0], [446.309204, 69.0], [516.226318, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 69.0107 Da; putative annotation: N/A; putative formula: C3H4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_17NEG:scan:5141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350865", "EXTRACTSCAN": "29326", "SCANS": "29326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-6932000000-88dd610195b0c96741e8"}, "peaks": [[50.029499, 62.0], [71.014099, 94.0], [78.175201, 55.0], [78.281197, 71.0], [85.030197, 458.0], [85.221901, 70.0], [86.007401, 61.0], [91.333397, 72.0], [95.014503, 161.0], [96.519203, 78.0], [96.960602, 128.0], [101.096397, 63.0], [102.934502, 89.0], [108.701401, 66.0], [113.025299, 999.0], [115.004799, 71.0], [128.331696, 78.0], [144.800293, 70.0], [173.473801, 245.0], [175.026505, 195.0], [221.084396, 578.0], [257.138214, 77.0], [278.234314, 83.0], [397.176788, 142.0], [397.208801, 285.0], [397.236115, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 68.108 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:KC-4:scan:2790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350866", "EXTRACTSCAN": "29327", "SCANS": "29327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-3ea85b4ac8f885c99579"}, "peaks": [[78.959, 20.0], [89.024399, 64.0], [92.928299, 33.0], [94.925201, 46.0], [102.056297, 16.0], [102.957001, 14.0], [104.0354, 83.0], [104.953903, 79.0], [105.038696, 10.0], [113.0355, 18.0], [117.019402, 25.0], [128.0354, 59.0], [130.050903, 10.0], [130.087402, 27.0], [131.046204, 207.0], [131.983597, 12.0], [132.030396, 21.0], [145.061996, 13.0], [146.046097, 999.0], [146.065506, 13.0], [146.983398, 16.0], [168.028, 262.0], [168.066406, 35.0], [171.006302, 176.0], [174.0121, 10.0], [183.978607, 17.0], [184.002106, 90.0], [190.006699, 39.0], [190.043396, 140.0], [197.993393, 20.0], [211.9711, 33.0], [212.074799, 23.0], [213.072998, 16.0], [220.106705, 11.0], [226.025497, 17.0], [258.038605, 22.0], [258.059601, 13.0], [258.070709, 16.0], [258.24231, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 986.544 Da; putative annotation: N/A; putative formula: C47H74N10O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1165.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:1559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350867", "EXTRACTSCAN": "29328", "SCANS": "29328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l0-9500000000-dcd2ce904fc087200f92"}, "peaks": [[55.7967, 48.0], [57.916599, 44.0], [59.012501, 342.0], [67.017403, 202.0], [67.654701, 45.0], [71.012398, 935.0], [73.028, 304.0], [75.469498, 47.0], [81.033203, 184.0], [83.012604, 153.0], [83.048798, 651.0], [85.028, 451.0], [89.023102, 155.0], [91.866402, 82.0], [95.012604, 102.0], [99.007202, 116.0], [101.023003, 627.0], [109.027901, 114.0], [111.0438, 999.0], [113.023201, 393.0], [119.033501, 75.0], [127.039001, 163.0], [159.028702, 83.0], [161.044098, 105.0], [389.596802, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Uridine 5'-monophosphate (delta mass: 291.0982 Da; putative annotation: N/A; putative formula: C13H9N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "614.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC_8_MSMS_400_1000_HIL_NEG:scan:2405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350868", "EXTRACTSCAN": "29329", "SCANS": "29329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9000000000-a1ec9ca3ab8bda6cace5"}, "peaks": [[76.4897, 30.0], [78.954697, 52.0], [78.959, 999.0], [93.022202, 33.0], [96.969597, 275.0], [100.352798, 41.0], [107.447197, 30.0], [111.020302, 37.0], [227.949203, 31.0], [323.029785, 67.0], [325.12381, 36.0], [346.031799, 33.0], [402.528198, 38.0], [407.585693, 36.0], [467.6138, 34.0], [530.525818, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 54.0221 Da; putative annotation: N/A; putative formula: C2H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D004d0:scan:2902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350869", "EXTRACTSCAN": "29330", "SCANS": "29330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-2980000000-9d0b8961d736a5359602"}, "peaks": [[51.187302, 22.0], [65.0131, 151.0], [66.008301, 174.0], [68.746101, 25.0], [82.039597, 71.0], [84.118599, 25.0], [89.013199, 40.0], [90.008499, 64.0], [92.023903, 37.0], [106.039803, 999.0], [107.035202, 91.0], [121.051498, 39.0], [130.039398, 63.0], [131.035004, 66.0], [133.050903, 58.0], [134.440201, 27.0], [146.045593, 41.0], [148.061707, 283.0], [171.067001, 101.0], [172.062195, 245.0], [184.061996, 40.0], [186.077896, 45.0], [192.987595, 40.0], [195.067307, 46.0], [196.063995, 44.0], [210.078903, 100.0], [213.088898, 733.0], [214.084106, 450.0], [220.588806, 30.0], [225.089706, 50.0], [237.089996, 171.0], [238.086105, 38.0], [249.302597, 34.0], [252.100403, 120.0], [279.111389, 259.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltyramine (delta mass: 86.0014 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_D_NEG:scan:2563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350870", "EXTRACTSCAN": "29331", "SCANS": "29331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9160000000-98f42a524f3c7aeed4d9"}, "peaks": [[58.030102, 999.0], [59.014099, 249.0], [108.046204, 14.0], [122.038101, 11.0], [132.046295, 14.0], [134.025208, 13.0], [146.0616, 27.0], [148.077606, 17.0], [160.076904, 11.0], [161.061707, 15.0], [173.048798, 12.0], [178.088196, 75.0], [188.073105, 48.0], [204.067703, 118.0], [217.850403, 35.0], [219.846405, 42.0], [220.098907, 40.0], [222.078293, 110.0], [225.837799, 16.0], [227.877701, 44.0], [245.842499, 83.0], [245.886902, 93.0], [263.853394, 90.0], [263.885712, 13.0], [264.054504, 13.0], [264.089203, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine 3-O-sulfate (delta mass: 92.0268 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350871", "EXTRACTSCAN": "29332", "SCANS": "29332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9270200000-103d5c8b7d3810da50da"}, "peaks": [[50.697399, 58.0], [57.718201, 63.0], [62.171799, 62.0], [65.212997, 52.0], [65.719597, 57.0], [67.605598, 54.0], [74.644798, 56.0], [78.958504, 885.0], [79.289703, 58.0], [92.080101, 75.0], [92.0849, 166.0], [105.275902, 57.0], [126.5746, 61.0], [140.011902, 101.0], [145.747406, 74.0], [166.079498, 67.0], [177.149002, 63.0], [181.739395, 69.0], [281.249115, 999.0], [282.250702, 408.0], [396.3797, 73.0], [478.29599, 496.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4',6'-Dimethoxy-2'-hydroxyacetophenone (delta mass: 276.4337 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S074:scan:9929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350872", "EXTRACTSCAN": "29333", "SCANS": "29333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0920700000-43294181d654ef6a4cec"}, "peaks": [[113.0224, 35.0], [137.021698, 67.0], [138.035706, 71.0], [154.050507, 95.0], [162.033295, 31.0], [165.040695, 181.0], [169.074097, 74.0], [175.021896, 43.0], [175.086899, 11.0], [177.056198, 76.0], [178.050598, 188.0], [179.035599, 43.0], [179.054901, 33.0], [180.027206, 179.0], [181.035904, 33.0], [189.055496, 50.0], [190.092606, 11.0], [195.053207, 999.0], [196.054001, 127.0], [197.066193, 181.0], [197.075897, 74.0], [198.068695, 40.0], [215.085999, 12.0], [233.153198, 62.0], [254.057907, 52.0], [287.142395, 110.0], [288.15921, 69.0], [290.100586, 28.0], [291.077209, 14.0], [294.142792, 28.0], [298.065613, 133.0], [298.088501, 98.0], [299.056396, 14.0], [465.111389, 35.0], [465.138489, 357.0], [465.159912, 122.0], [465.23941, 18.0], [466.117401, 53.0], [466.139587, 113.0], [467.119385, 53.0], [467.138, 193.0], [468.086914, 53.0], [468.145386, 148.0], [469.134399, 201.0], [470.132507, 35.0], [471.062592, 53.0], [471.103607, 141.0], [471.125488, 18.0], [471.171509, 35.0], [471.185913, 465.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Mannitol - 40.0 eV (delta mass: 199.0846 Da; putative annotation: N/A; putative formula: C9H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:2751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350873", "EXTRACTSCAN": "29334", "SCANS": "29334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-6903000000-f4cb51f3c4630aa10088"}, "peaks": [[57.037601, 139.0], [59.018902, 459.0], [71.0131, 349.0], [89.026901, 434.0], [101.025299, 231.0], [113.025902, 49.0], [119.038803, 50.0], [146.081696, 999.0], [173.068207, 242.0], [181.073502, 186.0], [199.079697, 195.0], [308.138, 404.0], [380.156189, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 370.141 Da; putative annotation: Massbank:LU053555 Cetirizine|2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid; putative formula: C21H23ClN2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:9908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350874", "EXTRACTSCAN": "29335", "SCANS": "29335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9421000000-ac90aaba479833116af7"}, "peaks": [[50.9258, 61.0], [54.4398, 66.0], [56.462898, 61.0], [58.849499, 67.0], [59.013199, 338.0], [59.479599, 58.0], [60.0159, 80.0], [65.844498, 72.0], [67.9748, 74.0], [71.013397, 233.0], [72.9925, 999.0], [75.008202, 438.0], [75.8368, 89.0], [81.031799, 70.0], [83.049896, 160.0], [85.575104, 82.0], [85.692398, 72.0], [87.572098, 74.0], [89.024002, 567.0], [101.024399, 244.0], [102.226196, 80.0], [113.0243, 143.0], [119.034897, 115.0], [121.029602, 145.0], [121.500603, 81.0], [135.0448, 75.0], [139.648407, 73.0], [151.004501, 87.0], [168.303101, 76.0], [169.014603, 151.0], [179.071396, 75.0], [182.159302, 92.0], [189.092606, 275.0], [205.086502, 81.0], [209.445694, 76.0], [216.378403, 74.0], [229.546097, 76.0], [293.117889, 567.0], [295.134003, 267.0], [311.129486, 111.0], [339.021393, 98.0], [369.136108, 109.0], [373.152893, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 148.0732 Da; putative annotation: L-Fucitol; putative formula: C6H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_A9_137:scan:250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350875", "EXTRACTSCAN": "29336", "SCANS": "29336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9040000000-b67a01d294f98e24c49d"}, "peaks": [[55.017899, 11.0], [59.012901, 999.0], [71.013, 114.0], [73.028603, 60.0], [87.044502, 20.0], [89.023804, 83.0], [91.039497, 385.0], [132.996002, 19.0], [147.066101, 34.0], [165.076599, 88.0], [239.113495, 757.0], [281.068909, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 192.0629 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-milk:scan:3689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350876", "EXTRACTSCAN": "29337", "SCANS": "29337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9300000000-7dd3b9989b080fdc4a71"}, "peaks": [[36.966202, 83.0], [40.9995, 83.0], [55.026402, 83.0], [58.011902, 83.0], [59.0117, 485.0], [61.987, 999.0], [63.747501, 83.0], [65.568001, 83.0], [71.014999, 291.0], [72.992203, 83.0], [80.960999, 83.0], [83.017403, 83.0], [85.028297, 485.0], [85.475998, 83.0], [89.024101, 485.0], [89.748199, 83.0], [95.008904, 83.0], [101.024498, 194.0], [112.676804, 83.0], [113.024696, 388.0], [119.034103, 97.0], [131.035095, 291.0], [143.030304, 97.0], [145.015396, 83.0], [161.046097, 83.0], [163.028305, 83.0], [172.987793, 83.0], [179.067993, 97.0], [223.083496, 83.0], [242.966202, 83.0], [248.974503, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 30.0621 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350877", "EXTRACTSCAN": "29338", "SCANS": "29338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-4900000000-cb71c3bbdca762109c78"}, "peaks": [[55.0182, 19.0], [57.033798, 14.0], [59.013199, 170.0], [71.013298, 355.0], [73.0289, 147.0], [80.964798, 11.0], [83.013496, 56.0], [85.029099, 128.0], [87.008301, 26.0], [89.024101, 143.0], [101.024399, 999.0], [107.087097, 12.0], [113.0243, 43.0], [117.019302, 33.0], [119.034897, 86.0], [131.035004, 85.0], [134.037399, 12.0], [135.045197, 726.0], [135.117706, 15.0], [149.045197, 14.0], [164.011597, 30.0], [179.034897, 291.0], [179.1073, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 150.0313 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_84RM_BESC-360-Corv-RM_1_Rg70to1050-CE102040-root-S1_Run722:scan:3912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350878", "EXTRACTSCAN": "29339", "SCANS": "29339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-0297500000-40fe19a366b00669dbaf"}, "peaks": [[123.044998, 13.0], [125.024803, 42.0], [137.061096, 10.0], [163.039703, 13.0], [165.055603, 22.0], [167.035004, 130.0], [179.034897, 27.0], [180.042496, 12.0], [191.035202, 76.0], [205.050507, 18.0], [209.045502, 875.0], [221.045395, 24.0], [233.045502, 159.0], [239.056, 31.0], [251.057999, 47.0], [263.056396, 20.0], [311.075806, 13.0], [329.087799, 11.0], [357.132111, 11.0], [371.098114, 999.0], [401.107513, 28.0], [491.140411, 713.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 96.094 Da; putative annotation: N/A; putative formula: C7H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:1441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350879", "EXTRACTSCAN": "29340", "SCANS": "29340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9430000000-4c1cdc4b9cf29ecdd974"}, "peaks": [[56.2481, 46.0], [57.033199, 147.0], [59.012501, 999.0], [71.012497, 172.0], [71.048897, 137.0], [74.023102, 88.0], [83.048599, 74.0], [84.8899, 52.0], [91.792397, 51.0], [113.0961, 86.0], [127.0756, 69.0], [137.096298, 65.0], [139.111496, 266.0], [165.126602, 83.0], [167.106293, 186.0], [172.069504, 57.0], [227.128494, 359.0], [245.138, 398.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 112.0598 Da; putative annotation: N/A; putative formula: CH4N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_Blank_L_014_NEG_09Oct16_Lola-WCSH8005:scan:2259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350880", "EXTRACTSCAN": "29341", "SCANS": "29341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053u-0191000000-e973779ae0f704a51b24"}, "peaks": [[89.137001, 34.0], [113.170403, 19.0], [125.104599, 19.0], [127.116302, 29.0], [129.155899, 42.0], [139.112595, 29.0], [143.270096, 19.0], [145.106506, 51.0], [169.111404, 30.0], [177.557693, 41.0], [179.209396, 24.0], [183.465607, 25.0], [185.186996, 57.0], [186.270203, 26.0], [187.261902, 20.0], [193.3004, 31.0], [195.171799, 40.0], [199.350296, 19.0], [205.358704, 22.0], [211.235306, 30.0], [213.114899, 55.0], [218.411301, 38.0], [219.293793, 43.0], [223.153107, 27.0], [227.224701, 175.0], [237.332993, 29.0], [239.227097, 33.0], [240.065308, 40.0], [241.150406, 61.0], [242.171005, 26.0], [243.123398, 640.0], [245.182297, 27.0], [247.077194, 19.0], [249.191406, 18.0], [253.281693, 48.0], [255.337494, 35.0], [257.018799, 199.0], [263.193604, 70.0], [264.167297, 22.0], [265.128113, 155.0], [266.295105, 49.0], [267.140411, 117.0], [279.363586, 61.0], [281.201691, 999.0], [282.159393, 55.0], [283.390106, 124.0], [289.122192, 86.0], [297.490814, 36.0], [307.137787, 494.0], [325.346985, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 116.0109 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350881", "EXTRACTSCAN": "29342", "SCANS": "29342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7920000000-3ae5601ca463a7dfd6d6"}, "peaks": [[53.0019, 69.0], [57.033298, 171.0], [65.001701, 37.0], [65.0382, 74.0], [67.017502, 68.0], [68.996902, 72.0], [69.033096, 53.0], [71.012398, 44.0], [72.991798, 35.0], [73.028198, 38.0], [81.033203, 235.0], [83.012497, 999.0], [85.028198, 81.0], [93.033302, 776.0], [95.012604, 217.0], [96.991798, 119.0], [97.028198, 34.0], [99.007401, 41.0], [107.048798, 48.0], [108.991997, 32.0], [109.020599, 32.0], [109.028099, 600.0], [109.064499, 39.0], [111.007401, 229.0], [111.043602, 37.0], [113.023003, 45.0], [123.007698, 27.0], [123.043503, 40.0], [125.023003, 318.0], [127.002098, 62.0], [127.038399, 31.0], [137.012207, 35.0], [137.022995, 702.0], [151.039001, 44.0], [151.075104, 45.0], [153.018097, 148.0], [154.997894, 41.0], [155.033905, 95.0], [165.018005, 294.0], [167.033707, 137.0], [171.028702, 44.0], [181.013199, 699.0], [195.029007, 100.0], [199.024796, 39.0], [211.061203, 92.0], [221.044693, 29.0], [239.020203, 86.0], [239.055603, 94.0], [283.04599, 775.0], [283.078094, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 466.293 Da; putative annotation: N/A; putative formula: C26H42O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:12023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350882", "EXTRACTSCAN": "29343", "SCANS": "29343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6910000000-696bd39e8df48a418e31"}, "peaks": [[51.628201, 60.0], [57.033798, 64.0], [58.731098, 63.0], [59.013, 352.0], [62.955799, 72.0], [67.425003, 75.0], [69.065498, 63.0], [71.013199, 323.0], [71.1269, 60.0], [73.0289, 66.0], [87.5093, 78.0], [89.023903, 569.0], [93.997002, 67.0], [95.811302, 71.0], [98.120697, 63.0], [101.0242, 181.0], [102.580597, 81.0], [108.496902, 72.0], [111.602798, 81.0], [112.985397, 999.0], [112.988998, 70.0], [113.024597, 250.0], [119.035103, 237.0], [131.035004, 127.0], [132.894608, 86.0], [138.846298, 70.0], [149.045502, 128.0], [153.141098, 69.0], [179.056396, 80.0], [181.432007, 79.0], [191.056198, 100.0], [246.899994, 87.0], [264.979797, 84.0], [271.135406, 80.0], [280.167114, 77.0], [282.816498, 69.0], [334.434906, 81.0], [362.529694, 90.0], [403.570709, 82.0], [404.838715, 83.0], [467.301788, 120.0], [534.859009, 91.0], [574.511902, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 437.182 Da; putative annotation: N/A; putative formula: C22H27N7O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "612.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_147NEG:scan:4459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350883", "EXTRACTSCAN": "29344", "SCANS": "29344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4506090000-fe1bcdb1909867115611"}, "peaks": [[71.014099, 30.0], [75.009003, 23.0], [85.0299, 191.0], [87.009201, 30.0], [89.024696, 11.0], [95.014297, 95.0], [99.0093, 84.0], [103.004303, 18.0], [113.025002, 431.0], [115.004097, 15.0], [117.019897, 26.0], [129.020203, 24.0], [166.063004, 17.0], [175.025803, 81.0], [184.074097, 21.0], [282.079315, 14.0], [311.118408, 22.0], [312.12561, 17.0], [339.149811, 190.0], [340.157593, 302.0], [368.189087, 167.0], [544.222412, 999.0], [603.766724, 19.0], [612.210022, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 320.1831 Da; putative annotation: N/A; putative formula: C15H28O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:2249", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350884", "EXTRACTSCAN": "29345", "SCANS": "29345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m53-9710300000-0a6656b2fa7b2f3627d0"}, "peaks": [[51.865601, 15.0], [55.0182, 41.0], [55.666801, 17.0], [57.033901, 520.0], [58.005299, 56.0], [59.0103, 25.0], [59.013199, 443.0], [69.034103, 22.0], [71.013397, 529.0], [72.992699, 37.0], [73.029198, 181.0], [75.0084, 85.0], [80.916298, 44.0], [83.013496, 124.0], [85.029099, 243.0], [87.008202, 43.0], [89.0242, 85.0], [94.017899, 20.0], [95.013702, 48.0], [97.029701, 28.0], [99.008698, 87.0], [99.045097, 247.0], [101.024498, 515.0], [103.040199, 42.0], [106.877296, 21.0], [113.024498, 140.0], [125.024597, 123.0], [135.045105, 70.0], [159.029099, 23.0], [161.0242, 27.0], [161.045502, 60.0], [163.0401, 515.0], [163.060501, 108.0], [178.063599, 476.0], [192.738297, 21.0], [193.087097, 434.0], [247.082199, 33.0], [293.160797, 392.0], [295.391388, 23.0], [439.218506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 83.1165 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF57_NEG:scan:1435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350885", "EXTRACTSCAN": "29346", "SCANS": "29346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-1940000000-dad3da977e1de14cec2d"}, "peaks": [[53.306301, 138.0], [78.311401, 122.0], [89.323997, 120.0], [91.516098, 107.0], [112.487297, 109.0], [116.952499, 113.0], [140.0177, 141.0], [141.996994, 113.0], [163.111694, 522.0], [164.695206, 126.0], [173.472595, 255.0], [181.122101, 999.0], [211.525208, 148.0], [225.112106, 699.0], [225.184204, 308.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 616.1569 Da; putative annotation: N/A; putative formula: C37H30O5P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "777.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350886", "EXTRACTSCAN": "29347", "SCANS": "29347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9400000000-7724323d903668bdfade"}, "peaks": [[57.034401, 24.0], [59.013802, 86.0], [71.013901, 94.0], [72.993103, 45.0], [73.029503, 49.0], [73.283997, 32.0], [75.008904, 22.0], [78.959099, 136.0], [83.013901, 50.0], [85.029602, 92.0], [87.008904, 102.0], [89.024498, 43.0], [94.990196, 20.0], [95.014, 37.0], [96.960197, 999.0], [96.969597, 48.0], [97.029602, 43.0], [98.9561, 44.0], [99.008904, 35.0], [100.040497, 69.0], [101.024597, 94.0], [103.0037, 29.0], [111.008698, 32.0], [112.040398, 32.0], [113.024597, 223.0], [119.035103, 18.0], [125.024498, 26.0], [126.056396, 36.0], [127.040199, 48.0], [128.035294, 32.0], [129.019608, 45.0], [130.050903, 20.0], [131.035202, 32.0], [142.051102, 39.0], [143.035507, 35.0], [145.050797, 18.0], [154.051102, 30.0], [161.045807, 60.0], [170.045807, 18.0], [175.026093, 21.0], [190.4487, 21.0], [201.098801, 22.0], [201.515594, 21.0], [251.307495, 18.0], [304.121613, 46.0], [304.143097, 32.0], [342.112488, 19.0], [401.813202, 21.0], [430.839996, 19.0], [762.739319, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 346.1524 Da; putative annotation: N/A; putative formula: C20H27OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350887", "EXTRACTSCAN": "29348", "SCANS": "29348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5900000000-90cdf6a3fcc362926f90"}, "peaks": [[83.012604, 26.0], [84.0205, 22.0], [85.028297, 999.0], [86.031601, 84.0], [87.0075, 24.0], [89.023102, 56.0], [101.023201, 66.0], [111.007698, 124.0], [112.011002, 20.0], [113.023201, 56.0], [119.0336, 29.0], [120.011497, 20.0], [123.044296, 44.0], [125.023499, 30.0], [127.000198, 85.0], [129.018204, 372.0], [130.021805, 39.0], [134.036194, 53.0], [139.000305, 21.0], [141.015793, 16.0], [147.0289, 197.0], [148.0327, 20.0], [149.059998, 21.0], [161.0448, 18.0], [165.054596, 46.0], [167.034103, 195.0], [168.037399, 36.0], [173.007996, 35.0], [175.039597, 37.0], [179.033493, 21.0], [181.085907, 16.0], [191.019196, 101.0], [192.022598, 19.0], [193.050003, 186.0], [194.052704, 44.0], [197.0448, 17.0], [207.065994, 20.0], [209.0298, 57.0], [235.061203, 43.0], [236.064499, 15.0], [259.062408, 17.0], [267.072601, 24.0], [269.045593, 33.0], [391.199707, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cearoin (delta mass: 12.0381 Da; putative annotation: N/A; putative formula: C2H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_2:scan:1913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350888", "EXTRACTSCAN": "29349", "SCANS": "29349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190000000-147623487a27c792c4f4"}, "peaks": [[95.045097, 13.0], [134.055099, 48.0], [146.054306, 40.0], [159.048996, 40.0], [187.0802, 16.0], [196.068207, 30.0], [197.061203, 13.0], [197.078796, 72.0], [211.079605, 48.0], [212.100204, 430.0], [213.104004, 12.0], [225.058197, 86.0], [226.066101, 116.0], [227.072403, 14.0], [227.110992, 36.0], [239.073502, 40.0], [240.081497, 460.0], [241.084503, 16.0], [255.104507, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 191.9486 Da; putative annotation: N/A; putative formula: C4H4N2OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:7228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350889", "EXTRACTSCAN": "29350", "SCANS": "29350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5921000000-ca113ac6c60c5884589a"}, "peaks": [[57.033001, 28.0], [59.012299, 370.0], [71.012299, 145.0], [72.991501, 28.0], [73.027802, 16.0], [75.007202, 126.0], [78.957199, 10.0], [85.027901, 261.0], [85.033699, 15.0], [87.007004, 67.0], [89.022598, 46.0], [95.012199, 104.0], [99.007004, 132.0], [103.002098, 44.0], [111.006798, 14.0], [113.022598, 520.0], [115.001801, 41.0], [116.905296, 181.0], [117.017502, 74.0], [121.027702, 999.0], [122.0308, 12.0], [126.934097, 13.0], [129.017395, 46.0], [141.015106, 131.0], [154.964996, 50.0], [157.012299, 26.0], [174.990997, 16.0], [175.022797, 75.0], [202.963593, 18.0], [202.985397, 107.0], [203.031006, 485.0], [205.082596, 26.0], [217.001404, 77.0], [221.319, 16.0], [247.093704, 15.0], [366.973511, 384.0], [367.136993, 27.0], [367.211914, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid (delta mass: 44.9889 Da; putative annotation: N/A; putative formula: H-1NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Std_Mix_170323103408:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350890", "EXTRACTSCAN": "29351", "SCANS": "29351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-5c5d38838687183ea561"}, "peaks": [[50.891499, 99.0], [51.182301, 91.0], [61.987701, 122.0], [66.406403, 104.0], [130.023407, 130.0], [133.674698, 123.0], [140.544495, 116.0], [142.992996, 123.0], [169.008698, 999.0], [189.016693, 519.0], [192.821106, 139.0], [220.543793, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 17.9742 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:5779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350891", "EXTRACTSCAN": "29352", "SCANS": "29352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7l-0910000000-69f488f5201e4d4dcfa0"}, "peaks": [[89.044197, 84.0], [93.0345, 129.0], [94.0373, 43.0], [95.012901, 44.0], [95.029404, 44.0], [95.049698, 58.0], [103.056503, 45.0], [105.032303, 91.0], [105.071404, 46.0], [105.077904, 46.0], [106.045601, 77.0], [107.050797, 323.0], [109.029503, 233.0], [115.056702, 144.0], [117.033501, 161.0], [119.048897, 195.0], [121.060402, 49.0], [121.069702, 49.0], [123.044098, 33.0], [131.049896, 349.0], [132.056595, 34.0], [133.028305, 137.0], [133.064407, 316.0], [134.033203, 43.0], [135.043701, 517.0], [145.027206, 296.0], [146.039398, 54.0], [149.058304, 579.0], [157.025604, 270.0], [158.037292, 374.0], [158.053101, 37.0], [159.046799, 244.0], [161.020798, 359.0], [161.0625, 76.0], [162.028595, 104.0], [163.038101, 85.0], [174.0401, 98.0], [175.037094, 177.0], [177.056305, 682.0], [186.025696, 41.0], [187.037003, 265.0], [187.046494, 132.0], [188.048492, 41.0], [189.025299, 102.0], [190.026398, 999.0], [205.052994, 501.0], [205.076904, 224.0], [219.067993, 66.0], [231.067596, 68.0], [249.076706, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 312.1203 Da; putative annotation: N/A; putative formula: C9H21N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19RM_BESC-234-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run981:scan:2301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350892", "EXTRACTSCAN": "29353", "SCANS": "29353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-0921200000-7baee6e330217f6395fb"}, "peaks": [[57.034, 120.0], [61.987499, 22.0], [65.002502, 35.0], [83.013397, 67.0], [93.034401, 19.0], [95.013603, 75.0], [107.013702, 58.0], [108.021301, 45.0], [109.029404, 608.0], [111.008797, 66.0], [121.029198, 62.0], [123.008797, 272.0], [123.045197, 71.0], [124.016602, 272.0], [125.024399, 999.0], [137.023697, 34.0], [148.016098, 45.0], [149.024307, 74.0], [150.031601, 42.0], [151.003906, 140.0], [151.039902, 80.0], [152.011398, 118.0], [153.019196, 74.0], [163.039795, 24.0], [174.031799, 26.0], [175.039703, 68.0], [176.011002, 24.0], [177.018707, 42.0], [178.998596, 61.0], [188.047195, 30.0], [189.056, 62.0], [191.034302, 24.0], [193.049194, 32.0], [199.039307, 27.0], [217.0504, 85.0], [241.050903, 21.0], [258.051788, 46.0], [259.059998, 83.0], [271.023712, 21.0], [273.076599, 673.0], [275.05481, 31.0], [285.04071, 164.0], [302.032288, 18.0], [303.049408, 186.0], [303.085785, 323.0], [435.073486, 19.0], [435.127899, 159.0], [437.109009, 150.0], [447.089813, 69.0], [465.100189, 745.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 162.0334 Da; putative annotation: N/A; putative formula: C10H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350893", "EXTRACTSCAN": "29354", "SCANS": "29354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8914000000-fabe52e439ee8bcb99b2"}, "peaks": [[59.012402, 208.0], [61.008701, 115.0], [62.766102, 72.0], [71.012398, 247.0], [75.007301, 476.0], [78.957603, 75.0], [85.028, 396.0], [87.007401, 91.0], [89.023102, 162.0], [91.793602, 73.0], [99.007301, 216.0], [101.003601, 130.0], [101.022598, 169.0], [108.1213, 75.0], [113.022797, 334.0], [129.0177, 233.0], [131.0336, 69.0], [133.540298, 71.0], [135.028305, 382.0], [143.014603, 91.0], [149.044693, 116.0], [159.045898, 117.0], [161.024994, 190.0], [163.060806, 152.0], [165.039902, 98.0], [177.056107, 151.0], [203.035507, 92.0], [221.047699, 101.0], [281.076691, 77.0], [339.070312, 999.0], [339.107697, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 43.9302 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230809_NEG_B2:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350894", "EXTRACTSCAN": "29355", "SCANS": "29355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-6930000000-92d0daabb834cf6fa176"}, "peaks": [[57.034801, 167.0], [59.014099, 367.0], [71.014099, 387.0], [72.9935, 215.0], [75.008904, 168.0], [85.029701, 500.0], [89.024803, 142.0], [97.030296, 112.0], [99.045502, 182.0], [101.025002, 247.0], [103.0037, 87.0], [113.025002, 152.0], [132.989502, 363.0], [133.015305, 102.0], [135.093399, 129.0], [161.046097, 82.0], [165.018906, 111.0], [176.979996, 999.0], [178.516998, 90.0], [179.083603, 280.0], [179.105804, 81.0], [194.990402, 274.0], [223.0466, 558.0], [223.076508, 274.0], [223.110504, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propylthiouracil N-.beta.-D-glucuronide (delta mass: 120.028 Da; putative annotation: N/A; putative formula: CH4N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060049:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350895", "EXTRACTSCAN": "29356", "SCANS": "29356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0090000000-2afa10137ac7e74dccd4"}, "peaks": [[175.024704, 10.0], [179.034698, 15.0], [245.081604, 39.0], [289.071594, 999.0], [327.071503, 73.0], [447.092896, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Gly-Glu (delta mass: 11.9988 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_pool_3:scan:4923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350896", "EXTRACTSCAN": "29357", "SCANS": "29357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0922000000-4455dd26b7ce99814f8a"}, "peaks": [[74.023697, 15.0], [75.007599, 21.0], [84.008003, 34.0], [85.028297, 16.0], [87.007401, 15.0], [88.039101, 10.0], [96.008003, 51.0], [98.023697, 26.0], [102.054901, 37.0], [110.023697, 34.0], [113.024101, 12.0], [113.034401, 19.0], [124.0392, 34.0], [127.050301, 23.0], [128.011398, 18.0], [128.034195, 999.0], [128.063507, 14.0], [129.037704, 30.0], [131.044693, 15.0], [132.028793, 16.0], [141.065796, 48.0], [146.0448, 181.0], [153.065796, 16.0], [155.045303, 10.0], [166.0616, 15.0], [167.045303, 193.0], [171.076599, 13.0], [181.060593, 10.0], [184.072006, 20.0], [185.055801, 261.0], [186.059097, 13.0], [187.108002, 28.0], [197.056, 83.0], [213.050598, 13.0], [215.066498, 194.0], [223.108994, 12.0], [226.119202, 12.0], [238.119202, 40.0], [257.114014, 39.0], [267.097992, 72.0], [270.109314, 45.0], [282.073608, 46.0], [283.055206, 20.0], [314.098694, 93.0], [326.098389, 36.0], [326.136292, 27.0], [344.109192, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(4-hydroxyphenyl)heptan-3-one (delta mass: 70.0474 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A7_571:scan:678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350897", "EXTRACTSCAN": "29358", "SCANS": "29358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-6903000000-b7fc52df80776024f182"}, "peaks": [[57.033901, 73.0], [58.005199, 29.0], [59.013302, 280.0], [60.4771, 21.0], [64.527397, 26.0], [69.033997, 57.0], [71.013298, 67.0], [71.049797, 65.0], [73.0289, 113.0], [73.772499, 21.0], [81.034203, 75.0], [83.049896, 176.0], [85.028999, 84.0], [89.0242, 44.0], [93.0345, 52.0], [95.049896, 78.0], [99.044899, 47.0], [101.060699, 74.0], [110.990501, 26.0], [111.045197, 110.0], [113.060699, 108.0], [129.056, 33.0], [131.071396, 162.0], [137.061005, 73.0], [145.087204, 50.0], [155.071899, 27.0], [171.980392, 26.0], [175.097595, 67.0], [191.074905, 33.0], [191.092499, 999.0], [193.108307, 136.0], [244.518799, 31.0], [347.170197, 194.0], [367.197113, 578.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 388.1359 Da; putative annotation: N/A; putative formula: C17H24O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C9:scan:634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350898", "EXTRACTSCAN": "29359", "SCANS": "29359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9522000000-8e5f45e8f4c79fd7529f"}, "peaks": [[59.013199, 355.0], [62.2743, 68.0], [65.011703, 88.0], [68.996696, 76.0], [71.013298, 438.0], [71.304497, 76.0], [73.2612, 76.0], [85.029404, 95.0], [89.024101, 999.0], [93.6884, 97.0], [97.391502, 98.0], [101.024399, 197.0], [116.9282, 88.0], [125.024399, 459.0], [131.035004, 115.0], [134.037796, 266.0], [149.045898, 162.0], [168.044098, 107.0], [225.093201, 105.0], [233.067703, 193.0], [278.379608, 87.0], [293.089386, 318.0], [311.128204, 590.0], [516.608276, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100542 D-(+)-Trehalose|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside (delta mass: 62.0265 Da; putative annotation: N/A; putative formula: C4H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D119_NEG:scan:3804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350899", "EXTRACTSCAN": "29360", "SCANS": "29360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4609000000-cc7f3bf46a1e6e3eaf09"}, "peaks": [[51.173801, 12.0], [53.943199, 12.0], [71.013298, 131.0], [72.016502, 15.0], [73.017303, 22.0], [74.024002, 12.0], [81.707298, 12.0], [85.028702, 26.0], [87.008003, 15.0], [89.023804, 216.0], [90.027, 37.0], [91.028099, 62.0], [95.012802, 13.0], [101.023804, 157.0], [102.027, 26.0], [103.027603, 33.0], [107.295502, 11.0], [113.023697, 119.0], [114.026802, 28.0], [115.027802, 25.0], [119.034302, 74.0], [120.037201, 26.0], [121.038399, 24.0], [128.072006, 14.0], [131.033798, 16.0], [141.015594, 52.0], [143.033798, 39.0], [145.038498, 14.0], [161.044495, 26.0], [162.048401, 12.0], [179.055099, 96.0], [180.058395, 23.0], [181.059006, 48.0], [187.964096, 13.0], [237.928802, 13.0], [264.745514, 11.0], [341.107086, 140.0], [342.111115, 101.0], [343.112091, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 197.9578 Da; putative annotation: N/A; putative formula: C4H-1N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.983000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_41NEG:scan:4639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350900", "EXTRACTSCAN": "29361", "SCANS": "29361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2903000000-94fed59a4e711a4e2faa"}, "peaks": [[53.6119, 44.0], [71.014, 58.0], [74.393402, 40.0], [79.981499, 100.0], [81.116096, 38.0], [85.029999, 323.0], [93.434402, 43.0], [95.014198, 112.0], [104.758499, 38.0], [113.0252, 601.0], [113.671097, 43.0], [114.486099, 42.0], [126.0121, 44.0], [146.025803, 514.0], [148.768295, 47.0], [148.776901, 73.0], [148.784805, 70.0], [148.801407, 78.0], [148.809296, 71.0], [148.817093, 58.0], [148.825195, 52.0], [153.093201, 277.0], [154.418594, 46.0], [166.891205, 47.0], [174.957306, 111.0], [175.025803, 126.0], [186.944504, 43.0], [189.974792, 411.0], [192.099503, 46.0], [197.083206, 182.0], [205.435104, 46.0], [255.157806, 48.0], [305.290588, 42.0], [318.996887, 96.0], [337.008514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 406.1839 Da; putative annotation: (2E)-4-Hydroxy-3,4-dimethylpent-2-en-1-yl 6-O-((2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)-.beta.-D-glucopyranoside; putative formula: C18H30O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:7496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350901", "EXTRACTSCAN": "29362", "SCANS": "29362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3920000000-1fcea5b556faa2996f5c"}, "peaks": [[53.021599, 33.0], [54.2183, 30.0], [59.013199, 289.0], [59.640499, 37.0], [61.143101, 38.0], [61.391998, 38.0], [61.500801, 36.0], [62.3634, 32.0], [65.964699, 36.0], [71.013298, 210.0], [83.1922, 45.0], [85.029099, 63.0], [89.024101, 379.0], [91.5326, 40.0], [91.913002, 77.0], [101.0243, 178.0], [103.3423, 37.0], [113.024498, 138.0], [119.035004, 156.0], [125.0243, 126.0], [125.097099, 649.0], [131.045807, 39.0], [161.024399, 57.0], [161.081696, 56.0], [165.055099, 53.0], [169.014206, 195.0], [176.7155, 43.0], [178.874603, 43.0], [179.056305, 148.0], [180.836807, 49.0], [187.097504, 999.0], [187.491394, 42.0], [188.101395, 80.0], [191.056107, 140.0], [193.014404, 53.0], [195.877594, 47.0], [235.024704, 226.0], [236.027496, 82.0], [241.026794, 46.0], [249.003998, 580.0], [275.019287, 50.0], [277.355408, 39.0], [300.999512, 70.0], [331.045197, 60.0], [359.07489, 69.0], [360.07959, 58.0], [362.833893, 46.0], [387.092285, 45.0], [488.468689, 48.0], [585.237305, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 113.0895 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-01:scan:549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350902", "EXTRACTSCAN": "29363", "SCANS": "29363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-8920000000-fd6b2abd39d41cec9d47"}, "peaks": [[58.995399, 135.0], [59.013199, 83.0], [65.741096, 60.0], [70.029503, 67.0], [71.013298, 90.0], [74.990601, 258.0], [78.958603, 191.0], [80.964798, 293.0], [85.029198, 127.0], [87.008499, 98.0], [90.985703, 210.0], [91.9123, 75.0], [96.959999, 71.0], [96.969498, 999.0], [99.008598, 66.0], [106.188599, 62.0], [109.264801, 63.0], [112.985802, 85.0], [113.024696, 80.0], [113.035698, 104.0], [114.056198, 180.0], [115.003601, 76.0], [116.071999, 86.0], [118.630302, 62.0], [118.953903, 77.0], [125.024696, 108.0], [128.035706, 68.0], [130.087494, 123.0], [137.060593, 82.0], [140.108307, 65.0], [164.035904, 158.0], [165.056, 116.0], [166.087402, 295.0], [167.091507, 73.0], [167.964401, 82.0], [173.236298, 69.0], [176.057999, 471.0], [177.0616, 103.0], [178.965698, 89.0], [183.150604, 84.0], [189.741104, 64.0], [192.066895, 81.0], [206.083298, 95.0], [207.090302, 106.0], [217.5681, 78.0], [220.197296, 76.0], [227.140701, 222.0], [239.080902, 76.0], [270.371399, 67.0], [298.110901, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 86.0511 Da; putative annotation: N/A; putative formula: C8H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350903", "EXTRACTSCAN": "29364", "SCANS": "29364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08ia-9400000000-0c5874509ffefc5b6170"}, "peaks": [[41.003101, 38.0], [41.999001, 38.0], [44.996101, 113.0], [57.030499, 38.0], [59.008801, 658.0], [61.984001, 999.0], [69.033897, 38.0], [71.012001, 278.0], [73.0252, 151.0], [75.0056, 757.0], [75.232201, 38.0], [76.969398, 38.0], [79.950699, 38.0], [80.959198, 75.0], [83.006599, 75.0], [85.027802, 151.0], [87.007698, 189.0], [89.019699, 309.0], [93.025803, 38.0], [94.974297, 75.0], [96.959602, 38.0], [99.005997, 113.0], [101.055298, 38.0], [103.047203, 75.0], [105.952103, 38.0], [107.077599, 38.0], [108.014801, 38.0], [111.010597, 38.0], [117.015602, 75.0], [119.050903, 38.0], [120.014297, 38.0], [123.079002, 113.0], [128.067993, 38.0], [129.019302, 75.0], [131.070694, 38.0], [133.062103, 113.0], [135.001602, 38.0], [137.098206, 38.0], [143.049194, 75.0], [147.045395, 113.0], [149.090698, 645.0], [150.022202, 75.0], [159.082108, 38.0], [160.087006, 75.0], [160.977295, 38.0], [165.055893, 113.0], [177.058701, 38.0], [195.063904, 38.0], [236.084503, 75.0], [237.0811, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 226.1567 Da; putative annotation: N/A; putative formula: C13H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:10960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350904", "EXTRACTSCAN": "29365", "SCANS": "29365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-3930000000-6ca96843521f789f0109"}, "peaks": [[51.622601, 36.0], [54.112, 40.0], [55.858898, 40.0], [56.737202, 41.0], [59.013199, 108.0], [61.098202, 39.0], [61.358501, 48.0], [62.776501, 46.0], [71.013298, 153.0], [73.028999, 80.0], [74.8377, 40.0], [88.599197, 43.0], [89.024101, 127.0], [89.194298, 43.0], [89.615097, 41.0], [91.913002, 83.0], [96.930397, 49.0], [98.664001, 50.0], [101.0242, 300.0], [104.454803, 53.0], [111.966698, 53.0], [113.024399, 165.0], [119.035004, 92.0], [138.386002, 57.0], [142.525406, 55.0], [143.035202, 57.0], [147.370407, 49.0], [148.536194, 48.0], [154.636093, 51.0], [160.067398, 49.0], [161.045593, 51.0], [165.128296, 179.0], [176.047699, 611.0], [181.1362, 53.0], [183.138794, 358.0], [191.071198, 999.0], [225.149902, 82.0], [225.571899, 50.0], [227.128693, 819.0], [227.139206, 63.0], [249.053894, 59.0], [251.130203, 56.0], [252.771896, 54.0], [269.139709, 64.0], [329.034485, 61.0], [355.118286, 119.0], [371.208405, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Chloro-9H-carbazole (delta mass: 353.177 Da; putative annotation: N/A; putative formula: C19H24N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I48:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350905", "EXTRACTSCAN": "29366", "SCANS": "29366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0012090000-8cbd209e61c02f49e193"}, "peaks": [[99.009201, 32.0], [200.036896, 92.0], [205.113403, 93.0], [205.126404, 47.0], [385.191193, 383.0], [515.211609, 222.0], [517.225525, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 194.043 Da; putative annotation: N/A; putative formula: C9H11N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350906", "EXTRACTSCAN": "29367", "SCANS": "29367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0903000000-0c2872531215e2f86d9e"}, "peaks": [[85.028702, 131.0], [86.033798, 33.0], [89.024002, 57.0], [100.025902, 28.0], [101.023598, 125.0], [101.5625, 37.0], [113.023499, 318.0], [115.003197, 40.0], [119.035103, 42.0], [131.033997, 360.0], [131.081604, 405.0], [152.525497, 37.0], [157.013199, 129.0], [161.044693, 42.0], [170.190002, 32.0], [173.527893, 171.0], [173.546707, 999.0], [174.087296, 366.0], [175.023697, 447.0], [179.055206, 46.0], [182.931702, 31.0], [193.034103, 99.0], [204.033295, 38.0], [265.225403, 31.0], [325.112396, 233.0], [355.086914, 979.0], [355.137207, 43.0], [371.118408, 68.0], [371.164001, 237.0], [495.409485, 39.0], [503.15329, 34.0], [576.152283, 39.0], [587.749695, 36.0], [673.135986, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Benzyl-1,3-thiazole-4-carboxylic acid (delta mass: 26.9374 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.965000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_icMERS_12HRS_A_LIPID_021_NEG_24Jun16_Legolas_HSS-T3_A925:scan:7630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350907", "EXTRACTSCAN": "29368", "SCANS": "29368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-0890000000-c6c9a5960bdfc95f910d"}, "peaks": [[59.010201, 37.0], [111.077698, 31.0], [115.0317, 35.0], [126.024002, 30.0], [129.258102, 73.0], [140.0728, 155.0], [168.141907, 115.0], [169.182007, 123.0], [170.042099, 95.0], [171.143097, 94.0], [174.008301, 121.0], [178.090805, 55.0], [183.111298, 61.0], [185.112595, 128.0], [187.144501, 627.0], [198.338806, 58.0], [200.964401, 999.0], [203.333893, 78.0], [211.986893, 32.0], [215.099792, 87.0], [217.219894, 127.0], [218.030594, 94.0], [225.192001, 71.0], [226.081299, 47.0], [227.135406, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 57.002 Da; putative annotation: N/A; putative formula: C2H3NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:974", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350908", "EXTRACTSCAN": "29369", "SCANS": "29369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-6910000000-2efff82b6d115faa5a2c"}, "peaks": [[59.012299, 367.0], [71.012299, 347.0], [74.005096, 75.0], [75.007103, 212.0], [78.957397, 284.0], [79.955597, 74.0], [80.9636, 184.0], [82.028099, 136.0], [83.989601, 74.0], [85.027901, 231.0], [87.006897, 72.0], [88.038597, 110.0], [89.022697, 409.0], [90.937202, 72.0], [92.048897, 132.0], [96.967903, 245.0], [98.023003, 364.0], [99.984596, 846.0], [100.038696, 107.0], [101.022797, 112.0], [105.017403, 115.0], [112.038696, 999.0], [113.022797, 502.0], [116.0159, 179.0], [118.049202, 521.0], [124.0056, 288.0], [124.038696, 100.0], [124.989197, 84.0], [125.0159, 78.0], [126.018303, 125.0], [128.999695, 85.0], [129.017303, 184.0], [129.994995, 762.0], [130.048904, 96.0], [132.011002, 94.0], [136.005402, 84.0], [138.018005, 109.0], [152.000793, 127.0], [152.994003, 278.0], [153.995102, 85.0], [154.048904, 340.0], [162.038605, 243.0], [172.059601, 224.0], [190.016205, 215.0], [192.031906, 74.0], [206.046997, 71.0], [207.966202, 122.0], [250.035904, 298.0], [250.085007, 114.0], [250.143204, 700.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 26.059 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC7:scan:595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350909", "EXTRACTSCAN": "29370", "SCANS": "29370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-e289d121c727f8c6d121"}, "peaks": [[59.012199, 88.0], [81.032997, 55.0], [95.048401, 11.0], [113.096001, 24.0], [124.051598, 33.0], [135.080597, 11.0], [151.111496, 462.0], [152.026001, 35.0], [152.114899, 41.0], [154.022995, 28.0], [160.841095, 24.0], [166.005493, 141.0], [167.008606, 34.0], [168.002502, 145.0], [177.127594, 40.0], [178.005005, 58.0], [180.001999, 48.0], [194.018799, 365.0], [194.036697, 74.0], [195.021606, 176.0], [195.040894, 42.0], [195.101898, 999.0], [195.138397, 173.0], [196.034607, 84.0], [196.105301, 105.0], [196.1418, 22.0], [203.001495, 26.0], [238.007599, 66.0], [238.027695, 94.0], [238.959503, 109.0], [239.0103, 50.0], [239.033005, 40.0], [239.067001, 86.0], [239.092102, 312.0], [239.128296, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 577.4697 Da; putative annotation: N/A; putative formula: C35H63NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.505000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep1:scan:4824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350910", "EXTRACTSCAN": "29371", "SCANS": "29371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-6910000800-9bb4ea80577b956429b3"}, "peaks": [[57.034302, 11.0], [59.013699, 197.0], [71.013901, 441.0], [72.993202, 289.0], [75.008904, 82.0], [85.029602, 308.0], [87.008904, 106.0], [89.024597, 103.0], [95.014099, 15.0], [99.008904, 46.0], [101.024803, 12.0], [103.0037, 12.0], [112.017097, 12.0], [112.986099, 11.0], [113.024597, 540.0], [113.0327, 18.0], [115.003502, 15.0], [117.0186, 13.0], [131.034897, 11.0], [133.014603, 245.0], [136.985901, 16.0], [153.017502, 81.0], [154.996506, 898.0], [166.996002, 19.0], [175.025696, 19.0], [193.035507, 93.0], [197.191803, 68.0], [215.017807, 154.0], [225.187805, 16.0], [232.924896, 16.0], [239.239395, 11.0], [268.230286, 17.0], [282.281891, 38.0], [498.305389, 97.0], [508.476288, 56.0], [526.483582, 90.0], [644.25708, 11.0], [684.506287, 17.0], [702.517517, 999.0], [703.51593, 16.0], [724.499573, 838.0], [725.515381, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 216.0894 Da; putative annotation: N/A; putative formula: C12H12N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:8079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350911", "EXTRACTSCAN": "29372", "SCANS": "29372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0569-0894000000-28462c089c15935e0425"}, "peaks": [[110.029297, 125.0], [111.018303, 84.0], [125.039803, 44.0], [127.048203, 89.0], [148.910004, 97.0], [156.078705, 941.0], [182.093704, 107.0], [185.075699, 539.0], [223.0811, 178.0], [239.121002, 521.0], [266.097107, 388.0], [282.119385, 100.0], [282.132202, 999.0], [326.096893, 215.0], [326.118896, 823.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 140.0838 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_B1:scan:611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350912", "EXTRACTSCAN": "29373", "SCANS": "29373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9540000000-44dc238c9c5bf593014c"}, "peaks": [[57.033901, 82.0], [59.013199, 999.0], [60.2034, 89.0], [66.607201, 96.0], [68.094498, 98.0], [73.0289, 284.0], [74.056602, 90.0], [85.028999, 202.0], [85.656998, 81.0], [87.0448, 157.0], [89.552902, 88.0], [97.017502, 83.0], [97.029297, 97.0], [99.0448, 189.0], [100.655502, 90.0], [101.060997, 107.0], [111.009804, 111.0], [111.044601, 104.0], [111.081398, 321.0], [115.0401, 151.0], [125.0606, 259.0], [137.061203, 135.0], [149.096603, 124.0], [167.106903, 128.0], [201.113205, 137.0], [211.134705, 138.0], [215.004196, 94.0], [229.143906, 172.0], [243.124802, 177.0], [255.124298, 119.0], [273.134705, 616.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 280.1473 Da; putative annotation: N/A; putative formula: C12H20N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096985_n:scan:1799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350913", "EXTRACTSCAN": "29374", "SCANS": "29374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052e-4911336000-41cafe3e3aeae1acc2db"}, "peaks": [[51.255402, 40.0], [53.2915, 42.0], [54.131401, 42.0], [55.183998, 38.0], [57.033199, 97.0], [57.479698, 37.0], [59.2048, 45.0], [62.718102, 42.0], [72.201797, 44.0], [72.687798, 47.0], [83.048798, 80.0], [93.032997, 104.0], [107.049202, 73.0], [117.4356, 49.0], [119.048897, 61.0], [121.064201, 56.0], [133.621201, 56.0], [147.079895, 110.0], [149.059906, 401.0], [163.075302, 336.0], [163.690399, 47.0], [177.0914, 113.0], [179.019394, 55.0], [191.107803, 98.0], [297.151398, 172.0], [315.161591, 72.0], [339.364685, 52.0], [344.372498, 52.0], [389.177704, 96.0], [401.174408, 134.0], [445.202515, 357.0], [459.220612, 98.0], [522.004883, 57.0], [582.769714, 57.0], [591.277527, 447.0], [593.99408, 56.0], [609.286194, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 314.1727 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:2868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350914", "EXTRACTSCAN": "29375", "SCANS": "29375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6940000000-718a2aade7c7876df7ae"}, "peaks": [[59.013901, 465.0], [61.2057, 60.0], [64.301003, 60.0], [68.995697, 387.0], [70.639397, 68.0], [71.013802, 198.0], [73.029404, 81.0], [73.447098, 66.0], [83.013802, 61.0], [85.029503, 123.0], [87.533501, 68.0], [89.024597, 157.0], [101.024399, 223.0], [112.985802, 98.0], [113.024597, 155.0], [119.034302, 115.0], [149.0242, 122.0], [150.032593, 300.0], [161.045898, 172.0], [165.056107, 182.0], [183.1026, 999.0], [210.035095, 81.0], [214.866898, 82.0], [239.421799, 70.0], [281.035309, 77.0], [281.124207, 753.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 32.0263 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:1542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350915", "EXTRACTSCAN": "29376", "SCANS": "29376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900000000-8e7fb0ed7b6826c5b046"}, "peaks": [[59.012699, 22.0], [73.028603, 10.0], [81.0336, 434.0], [82.036797, 20.0], [83.049301, 20.0], [87.007698, 15.0], [87.044098, 28.0], [95.049301, 48.0], [97.028503, 11.0], [98.955704, 13.0], [99.044098, 11.0], [108.020699, 264.0], [109.0242, 17.0], [111.044197, 13.0], [111.080597, 32.0], [114.9505, 16.0], [123.019699, 13.0], [123.044296, 999.0], [124.047501, 59.0], [125.023499, 37.0], [127.0392, 26.0], [137.059998, 18.0], [137.096207, 34.0], [138.055206, 14.0], [142.945801, 29.0], [143.070602, 21.0], [153.0914, 17.0], [154.945297, 11.0], [155.070694, 62.0], [155.107407, 13.0], [157.086395, 47.0], [167.0345, 63.0], [170.941193, 20.0], [183.102203, 19.0], [197.081497, 26.0], [197.117798, 12.0], [198.040497, 16.0], [198.076294, 41.0], [199.006897, 24.0], [199.025406, 12.0], [199.039795, 22.0], [199.060806, 65.0], [199.076401, 26.0], [199.097198, 155.0], [199.112701, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:4 (delta mass: 179.0329 Da; putative annotation: N/A; putative formula: C7H5N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_78:scan:12326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350916", "EXTRACTSCAN": "29377", "SCANS": "29377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090200200-f880f76069833120a20e"}, "peaks": [[196.031601, 114.0], [276.897003, 141.0], [277.21701, 999.0], [278.140991, 132.0], [278.22049, 570.0], [279.233795, 278.0], [280.852997, 59.0], [476.273193, 620.0], [736.484314, 287.0], [736.488586, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 132.0688 Da; putative annotation: N/A; putative formula: C8H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350917", "EXTRACTSCAN": "29378", "SCANS": "29378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8790000000-137dfbff2de26c19c005"}, "peaks": [[51.4907, 44.0], [59.012901, 219.0], [71.013, 260.0], [74.023903, 62.0], [85.028603, 300.0], [85.039597, 62.0], [87.007896, 48.0], [88.039803, 68.0], [89.0233, 318.0], [94.0289, 62.0], [99.007797, 72.0], [101.023598, 176.0], [107.049103, 75.0], [113.023399, 546.0], [131.033997, 113.0], [131.0448, 73.0], [149.962997, 47.0], [151.050293, 136.0], [154.060699, 60.0], [193.034698, 57.0], [193.098495, 73.0], [205.072495, 48.0], [235.082108, 228.0], [237.088104, 999.0], [280.987915, 56.0], [281.081604, 143.0], [281.118195, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 68.8128 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081030:Mtab_FT_020311_17:scan:3041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350918", "EXTRACTSCAN": "29379", "SCANS": "29379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0090000000-65d98f8d8dc66f4c3469"}, "peaks": [[122.043098, 14.0], [134.210999, 10.0], [143.121002, 15.0], [163.223602, 14.0], [164.840698, 14.0], [190.152298, 44.0], [193.349594, 23.0], [199.061401, 18.0], [207.211197, 23.0], [209.505096, 36.0], [210.043396, 99.0], [211.147507, 110.0], [214.450104, 13.0], [217.030304, 45.0], [220.077499, 20.0], [221.245102, 25.0], [231.818405, 204.0], [232.827194, 753.0], [233.998093, 93.0], [234.837402, 999.0], [235.856293, 45.0], [243.091995, 19.0], [251.151703, 93.0], [255.992096, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP023712 D-Glucose-6-phosphate|Robison ester|[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate (delta mass: 59.0907 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_A_Sept_m4:scan:426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350919", "EXTRACTSCAN": "29380", "SCANS": "29380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi1-9421000000-78ede981e6b52f00be9f"}, "peaks": [[58.1768, 48.0], [59.008701, 105.0], [59.815899, 40.0], [70.6521, 188.0], [71.008202, 102.0], [73.035599, 633.0], [74.0196, 103.0], [78.954803, 999.0], [79.953003, 336.0], [80.961197, 243.0], [85.2173, 45.0], [87.042198, 207.0], [88.037498, 248.0], [89.021599, 286.0], [91.934502, 55.0], [92.894203, 54.0], [95.0979, 55.0], [96.959297, 349.0], [96.968697, 917.0], [99.055702, 169.0], [109.028397, 62.0], [112.984596, 117.0], [116.798798, 47.0], [117.054398, 55.0], [124.006302, 231.0], [127.0504, 400.0], [128.034195, 118.0], [130.086395, 89.0], [136.931, 50.0], [141.066299, 81.0], [144.044601, 78.0], [144.958206, 112.0], [145.060593, 371.0], [147.044403, 92.0], [164.070908, 93.0], [164.9263, 47.0], [172.042694, 51.0], [173.010498, 54.0], [180.921799, 72.0], [187.107803, 68.0], [188.948105, 56.0], [200.140701, 47.0], [202.096802, 51.0], [221.092804, 325.0], [251.103104, 895.0], [259.022614, 102.0], [316.149689, 52.0], [318.112396, 686.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 490.1725 Da; putative annotation: N/A; putative formula: C24H26N8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "669.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_31_HILICneg:scan:14323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350920", "EXTRACTSCAN": "29381", "SCANS": "29381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-7718109000-08f9295868d0a894cc7a"}, "peaks": [[59.014099, 250.0], [71.014099, 187.0], [72.272903, 65.0], [87.009003, 86.0], [89.024803, 195.0], [90.028503, 51.0], [100.069801, 49.0], [101.024696, 224.0], [112.655899, 56.0], [113.024803, 76.0], [119.036499, 59.0], [135.819107, 54.0], [143.035599, 61.0], [179.056, 138.0], [181.061798, 92.0], [222.070297, 64.0], [235.830307, 59.0], [282.923889, 54.0], [342.110809, 62.0], [343.118408, 69.0], [383.119812, 109.0], [384.125397, 73.0], [385.124207, 264.0], [386.125702, 199.0], [387.128693, 186.0], [462.671204, 70.0], [489.158386, 102.0], [669.223816, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 166.0992 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350921", "EXTRACTSCAN": "29382", "SCANS": "29382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7918000000-8de2b91b61a8c7f0eb3c"}, "peaks": [[57.033199, 39.0], [59.012501, 115.0], [61.9869, 33.0], [69.241501, 71.0], [69.245598, 41.0], [71.012497, 228.0], [72.9916, 28.0], [75.007401, 321.0], [85.028099, 69.0], [87.007202, 38.0], [93.032997, 22.0], [96.778503, 43.0], [99.007599, 66.0], [101.022797, 23.0], [108.020203, 24.0], [109.028297, 22.0], [111.007401, 32.0], [121.027901, 48.0], [122.0364, 43.0], [123.0438, 29.0], [123.079697, 24.0], [125.059196, 50.0], [129.017899, 111.0], [136.015396, 162.0], [147.043793, 20.0], [149.023193, 18.0], [150.030899, 33.0], [151.038803, 148.0], [155.1064, 39.0], [159.029007, 41.0], [161.058594, 22.0], [161.716599, 17.0], [165.054398, 35.0], [170.200806, 19.0], [177.039398, 153.0], [183.101593, 184.0], [187.040497, 19.0], [199.097, 42.0], [209.044296, 21.0], [244.036499, 23.0], [255.0289, 15.0], [259.06189, 31.0], [268.182312, 15.0], [283.024292, 18.0], [298.049286, 35.0], [325.127411, 23.0], [331.082306, 91.0], [361.053986, 23.0], [361.093506, 189.0], [361.150787, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 301.2339 Da; putative annotation: N/A; putative formula: C11H27N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "450.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:11165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350922", "EXTRACTSCAN": "29383", "SCANS": "29383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7329000000-53b8804863e9c620976d"}, "peaks": [[51.167801, 62.0], [54.001999, 62.0], [54.056801, 49.0], [56.544998, 52.0], [59.013, 268.0], [59.508301, 62.0], [67.001701, 75.0], [71.0131, 213.0], [89.023903, 175.0], [91.039597, 307.0], [91.912498, 129.0], [91.914902, 76.0], [101.024101, 246.0], [113.0243, 116.0], [131.0345, 81.0], [148.136795, 70.0], [159.294601, 64.0], [183.201797, 70.0], [211.133896, 161.0], [212.136597, 74.0], [235.459793, 60.0], [244.047806, 84.0], [276.649689, 66.0], [287.22229, 69.0], [293.668701, 74.0], [311.222809, 179.0], [317.196686, 73.0], [328.11911, 75.0], [329.233185, 999.0], [330.236511, 376.0], [372.428986, 78.0], [435.361511, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU084656 3-Hydroxy-2-naphthoic acid|3-hydroxynaphthalene-2-carboxylic acid (delta mass: 85.13 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:8015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350923", "EXTRACTSCAN": "29384", "SCANS": "29384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl0-0890000000-807d4314c3a24588c8e9"}, "peaks": [[84.045898, 22.0], [84.053703, 22.0], [86.033997, 11.0], [88.039597, 51.0], [117.034103, 172.0], [124.037003, 29.0], [124.048798, 27.0], [127.8685, 40.0], [130.045105, 82.0], [130.079102, 14.0], [130.089493, 381.0], [131.046494, 217.0], [131.087997, 171.0], [131.093597, 92.0], [140.071503, 71.0], [141.073105, 116.0], [142.098297, 43.0], [143.050598, 538.0], [158.055801, 60.0], [183.052902, 218.0], [184.883698, 65.0], [186.060394, 52.0], [187.036194, 103.0], [187.043503, 98.0], [199.179398, 187.0], [200.186096, 846.0], [210.056702, 293.0], [210.095703, 52.0], [226.161804, 72.0], [228.102402, 180.0], [228.184799, 36.0], [272.092102, 999.0], [272.172485, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine (delta mass: 85.0052 Da; putative annotation: N/A; putative formula: C5H-1N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_H10:scan:796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350924", "EXTRACTSCAN": "29385", "SCANS": "29385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-1590000000-3686d738ca016f90f259"}, "peaks": [[50.082199, 68.0], [54.318699, 79.0], [57.0336, 75.0], [73.028801, 179.0], [121.029701, 165.0], [123.045403, 130.0], [134.062302, 97.0], [149.060806, 454.0], [157.875504, 80.0], [175.113297, 127.0], [192.043793, 306.0], [193.086899, 101.0], [197.901901, 86.0], [203.625305, 83.0], [207.066193, 999.0], [222.054092, 392.0], [231.386002, 91.0], [237.075699, 599.0], [237.1138, 392.0], [237.162903, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 194.0576 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:2472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350925", "EXTRACTSCAN": "29386", "SCANS": "29386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9804100000-9d4e84374dc8c57d5514"}, "peaks": [[50.0, 20.0], [57.033298, 22.0], [59.012501, 928.0], [68.996803, 128.0], [69.678299, 116.0], [71.012497, 505.0], [72.9916, 29.0], [73.027901, 43.0], [83.745102, 23.0], [85.028198, 107.0], [89.023003, 292.0], [93.069702, 26.0], [95.012497, 43.0], [96.780403, 40.0], [99.823898, 23.0], [100.672302, 27.0], [101.023102, 334.0], [106.041298, 136.0], [113.022903, 133.0], [119.0336, 160.0], [121.0644, 383.0], [139.584503, 24.0], [149.059799, 82.0], [165.054306, 26.0], [181.085693, 743.0], [193.049194, 76.0], [195.875595, 25.0], [206.054596, 28.0], [212.959595, 24.0], [225.075195, 31.0], [329.125397, 53.0], [342.911499, 37.0], [373.113495, 999.0], [373.161591, 34.0], [405.140289, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 159.0684 Da; putative annotation: N/A; putative formula: C10H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_16RM_BESC-234-Clat-RM_2_Rg80to1200-CE102040-root-S1_Run862:scan:1409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350926", "EXTRACTSCAN": "29387", "SCANS": "29387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3609000000-9b2e6bec5e492119b5f1"}, "peaks": [[71.013802, 87.0], [85.029602, 14.0], [89.024399, 227.0], [95.013802, 11.0], [101.024498, 135.0], [113.024498, 105.0], [119.035103, 176.0], [131.035095, 19.0], [143.035095, 28.0], [147.906998, 11.0], [147.926804, 18.0], [149.045807, 16.0], [158.061203, 160.0], [161.045593, 21.0], [179.056107, 48.0], [338.124695, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 52.0394 Da; putative annotation: N/A; putative formula: C3H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF69_NEG:scan:713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350927", "EXTRACTSCAN": "29388", "SCANS": "29388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-2900000000-ca31c2d671eee81339f8"}, "peaks": [[52.9953, 71.0], [53.168598, 85.0], [56.339001, 95.0], [59.320999, 75.0], [64.031799, 84.0], [68.348801, 71.0], [90.624199, 90.0], [92.335503, 76.0], [99.742203, 79.0], [117.001404, 74.0], [122.68, 91.0], [142.065094, 125.0], [143.062698, 90.0], [143.068604, 999.0], [148.775604, 119.0], [148.7827, 158.0], [148.798004, 136.0], [148.805496, 143.0], [148.813095, 125.0], [153.759201, 78.0], [154.066803, 80.0], [186.053406, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 208.1101 Da; putative annotation: Tuberonic acid; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_H4:scan:831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350928", "EXTRACTSCAN": "29389", "SCANS": "29389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-9722000000-bdb0fe13678d9e57ffee"}, "peaks": [[57.0341, 158.0], [59.013302, 999.0], [59.015999, 74.0], [62.564899, 63.0], [68.642502, 71.0], [71.013702, 132.0], [72.021698, 56.0], [73.029198, 93.0], [78.977898, 61.0], [83.013603, 88.0], [83.050201, 155.0], [85.029404, 142.0], [87.045303, 111.0], [91.036003, 55.0], [93.034401, 78.0], [95.050301, 86.0], [97.029503, 77.0], [97.066399, 96.0], [99.045403, 154.0], [103.620796, 63.0], [109.066299, 141.0], [111.045197, 101.0], [111.081703, 130.0], [113.024902, 74.0], [113.061501, 71.0], [115.040497, 180.0], [125.061203, 130.0], [125.097397, 131.0], [125.199699, 60.0], [127.076599, 68.0], [129.055496, 85.0], [132.1996, 60.0], [135.082199, 76.0], [137.0616, 66.0], [139.076996, 134.0], [141.092407, 106.0], [151.076797, 62.0], [155.071793, 102.0], [169.087402, 78.0], [173.082901, 96.0], [195.165298, 65.0], [195.290497, 62.0], [279.1633, 73.0], [281.141907, 99.0], [291.818207, 75.0], [297.114288, 193.0], [297.169312, 303.0], [323.150604, 80.0], [341.162415, 482.0], [341.200287, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglucosaminylasparagine (delta mass: 146.0579 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "480.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_Meconium:scan:839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350929", "EXTRACTSCAN": "29390", "SCANS": "29390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-2920200000-525d5d06df6559fa9484"}, "peaks": [[51.354401, 12.0], [58.990398, 10.0], [59.013401, 33.0], [66.138496, 13.0], [71.013603, 24.0], [78.958801, 14.0], [81.885597, 11.0], [89.0243, 58.0], [92.0625, 32.0], [96.009003, 97.0], [96.959999, 195.0], [96.969398, 129.0], [99.056099, 29.0], [100.040298, 19.0], [101.0243, 62.0], [108.226997, 14.0], [111.056, 19.0], [112.358704, 13.0], [113.035599, 999.0], [119.034698, 15.0], [131.6259, 16.0], [137.035904, 26.0], [145.051193, 15.0], [153.067902, 14.0], [154.061798, 17.0], [155.046799, 17.0], [163.061096, 83.0], [179.045502, 129.0], [196.054398, 24.0], [196.072693, 575.0], [205.071701, 109.0], [214.064499, 11.0], [214.083206, 506.0], [217.046402, 28.0], [258.995209, 19.0], [331.665009, 14.0], [348.1297, 193.0], [445.148102, 36.0], [462.172791, 251.0], [480.182587, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 778.3939 Da; putative annotation: N/A; putative formula: C45H54N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350930", "EXTRACTSCAN": "29391", "SCANS": "29391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-4906003106-066b66c646f4afd3b97e"}, "peaks": [[71.012901, 252.0], [73.028603, 86.0], [74.800003, 23.0], [85.028503, 125.0], [86.039497, 24.0], [88.886101, 24.0], [89.023598, 271.0], [89.403999, 25.0], [97.028702, 27.0], [100.576103, 22.0], [101.023598, 432.0], [103.0392, 55.0], [111.008102, 52.0], [113.023598, 272.0], [119.034203, 127.0], [120.8209, 24.0], [125.023903, 46.0], [126.490196, 25.0], [129.018707, 27.0], [131.034393, 35.0], [141.018707, 23.0], [142.123093, 22.0], [143.034607, 105.0], [159.029495, 24.0], [161.045105, 142.0], [163.060501, 25.0], [172.715393, 22.0], [179.056702, 34.0], [183.138702, 74.0], [205.071701, 31.0], [231.903305, 24.0], [247.083099, 24.0], [282.667389, 27.0], [298.752991, 24.0], [303.503113, 82.0], [315.238495, 29.0], [323.95929, 23.0], [327.217987, 674.0], [328.222687, 28.0], [329.23349, 364.0], [466.426392, 24.0], [467.301788, 122.0], [534.930115, 28.0], [611.344116, 120.0], [613.358826, 38.0], [629.35553, 431.0], [757.40448, 31.0], [775.415222, 299.0], [921.472473, 999.0], [957.448914, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 267.1716 Da; putative annotation: N/A; putative formula: C17H21N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060147:scan:3531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350931", "EXTRACTSCAN": "29392", "SCANS": "29392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0732900000-09cbfe06f4b025857f16"}, "peaks": [[115.976898, 56.0], [131.208405, 49.0], [131.450302, 102.0], [131.456802, 54.0], [131.468399, 160.0], [131.478897, 121.0], [131.486298, 136.0], [131.496796, 144.0], [131.5009, 120.0], [131.505203, 63.0], [131.511093, 82.0], [131.518906, 73.0], [131.537994, 55.0], [131.549103, 75.0], [144.644104, 57.0], [155.385498, 50.0], [157.013199, 76.0], [158.135696, 45.0], [164.159393, 48.0], [178.987396, 47.0], [181.395203, 52.0], [198.317703, 46.0], [198.700607, 64.0], [203.142395, 57.0], [217.762299, 53.0], [227.380997, 52.0], [236.544907, 48.0], [266.166901, 61.0], [266.718994, 55.0], [280.235687, 85.0], [281.248413, 288.0], [287.773712, 58.0], [315.233185, 68.0], [317.722809, 54.0], [321.571289, 51.0], [335.881714, 52.0], [354.284485, 49.0], [369.240112, 96.0], [389.230713, 108.0], [392.442993, 63.0], [412.210297, 743.0], [413.212891, 147.0], [431.243286, 999.0], [432.246399, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmuramic Acid (delta mass: 144.042 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep3:scan:1148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350932", "EXTRACTSCAN": "29393", "SCANS": "29393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9430300000-3486226712f13fcf07c2"}, "peaks": [[54.0453, 19.0], [58.029598, 50.0], [58.643902, 25.0], [59.013699, 124.0], [71.013802, 114.0], [77.1241, 22.0], [79.460503, 30.0], [80.965202, 28.0], [89.024399, 999.0], [92.4431, 22.0], [95.088699, 24.0], [96.959999, 222.0], [97.717903, 21.0], [100.040298, 179.0], [101.0242, 72.0], [110.189003, 24.0], [112.206802, 27.0], [113.024399, 26.0], [114.6036, 25.0], [126.745598, 24.0], [127.662697, 28.0], [128.0354, 44.0], [136.501694, 25.0], [138.056107, 114.0], [142.974899, 25.0], [146.850494, 30.0], [154.050797, 48.0], [161.045898, 28.0], [166.050903, 94.0], [184.061996, 130.0], [202.072006, 102.0], [216.493301, 63.0], [216.505997, 55.0], [235.215805, 26.0], [256.082489, 160.0], [274.092712, 167.0], [304.127899, 54.0], [386.747589, 27.0], [401.116699, 30.0], [436.145996, 605.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 602.3315 Da; putative annotation: N/A; putative formula: C41H47O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.377000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:12423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350933", "EXTRACTSCAN": "29394", "SCANS": "29394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pdr-9623200000-51266db1623043e33678"}, "peaks": [[50.774502, 147.0], [56.701302, 159.0], [59.0131, 825.0], [61.180199, 162.0], [61.659302, 146.0], [71.013199, 743.0], [87.0084, 237.0], [89.024101, 952.0], [91.9133, 389.0], [97.100403, 178.0], [101.0242, 926.0], [112.985703, 338.0], [113.024399, 338.0], [119.034798, 193.0], [125.024597, 334.0], [147.007294, 185.0], [149.037201, 184.0], [159.701996, 205.0], [195.063797, 227.0], [275.201294, 999.0], [307.227905, 748.0], [397.135406, 662.0], [415.14679, 264.0], [427.080597, 212.0], [442.292114, 203.0], [454.943115, 246.0], [519.418701, 206.0], [558.321289, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 413.4838 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.681000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:2837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350934", "EXTRACTSCAN": "29395", "SCANS": "29395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9701200000-a9a19a1e60675a419bb6"}, "peaks": [[59.012402, 891.0], [66.832397, 170.0], [71.012199, 499.0], [89.023003, 999.0], [90.131699, 200.0], [101.023003, 619.0], [107.646896, 174.0], [113.022797, 401.0], [119.033501, 453.0], [119.581596, 148.0], [127.4244, 201.0], [132.492004, 181.0], [232.793594, 161.0], [308.534607, 188.0], [337.349091, 219.0], [412.481506, 186.0], [438.396301, 656.0], [527.637024, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 40.0 eV (delta mass: 62.4211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000788:scan:2852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350935", "EXTRACTSCAN": "29396", "SCANS": "29396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-7739300000-b2436cd56b4176001947"}, "peaks": [[59.012501, 686.0], [61.016899, 23.0], [61.9869, 73.0], [66.189697, 65.0], [71.012398, 61.0], [89.022903, 173.0], [90.026398, 29.0], [91.027199, 44.0], [96.920998, 53.0], [101.023003, 50.0], [112.9841, 12.0], [113.023399, 32.0], [114.067703, 11.0], [119.0336, 80.0], [121.028, 259.0], [121.037399, 17.0], [123.0438, 295.0], [141.015305, 23.0], [143.034103, 43.0], [161.044998, 40.0], [162.047897, 11.0], [163.048401, 28.0], [179.055801, 184.0], [180.058701, 70.0], [181.059494, 118.0], [229.086899, 32.0], [241.087494, 12.0], [245.190399, 32.0], [259.098694, 41.0], [267.232208, 56.0], [279.2323, 175.0], [281.2323, 32.0], [281.247986, 140.0], [299.200409, 78.0], [311.240814, 20.0], [321.211212, 55.0], [341.108398, 124.0], [342.111511, 108.0], [343.113098, 999.0], [344.116089, 41.0], [347.129608, 25.0], [359.259888, 59.0], [365.140594, 24.0], [367.264404, 56.0], [403.191711, 40.0], [403.2034, 38.0], [403.246796, 247.0], [403.291687, 17.0], [403.323914, 57.0], [403.357086, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 72.0269 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_C3_493:scan:979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350936", "EXTRACTSCAN": "29397", "SCANS": "29397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-9530000000-8770a62f57d80d74222f"}, "peaks": [[55.018002, 14.0], [59.013, 236.0], [71.0131, 51.0], [73.028801, 44.0], [81.033997, 269.0], [83.049698, 999.0], [89.024002, 112.0], [91.039597, 409.0], [101.0606, 153.0], [117.019096, 13.0], [127.040001, 185.0], [145.050507, 341.0], [147.065903, 17.0], [165.076706, 577.0], [201.076797, 268.0], [219.087296, 243.0], [275.113586, 281.0], [293.124115, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 467.2647 Da; putative annotation: N/A; putative formula: C32H37NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.321000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:JLW8_PLUS_NEG:scan:4956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350937", "EXTRACTSCAN": "29398", "SCANS": "29398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-3490107000-d80698dbb4601dba2d1f"}, "peaks": [[56.680599, 44.0], [59.013901, 169.0], [71.013901, 195.0], [85.0298, 51.0], [89.024498, 229.0], [101.024597, 220.0], [113.024399, 126.0], [119.035103, 141.0], [161.046402, 129.0], [179.056396, 181.0], [204.547806, 51.0], [213.186005, 999.0], [221.066299, 49.0], [233.712997, 45.0], [253.2173, 344.0], [263.077209, 59.0], [286.236786, 105.0], [346.925995, 49.0], [376.217499, 51.0], [435.593811, 48.0], [448.289215, 220.0], [520.601379, 45.0], [610.343018, 679.0], [646.321777, 661.0], [646.444275, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 70.1481 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_RVR0137_L_102_NEG_11Oct16_Lola-WCSH8005:scan:102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350938", "EXTRACTSCAN": "29399", "SCANS": "29399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-a89c9bdbbc200c3f0674"}, "peaks": [[87.122803, 85.0], [122.0401, 66.0], [127.084999, 17.0], [129.020203, 29.0], [144.8311, 79.0], [151.171005, 48.0], [177.267105, 45.0], [191.078995, 190.0], [193.240204, 34.0], [205.182907, 24.0], [207.256805, 62.0], [211.159607, 67.0], [215.326508, 27.0], [217.068405, 70.0], [219.316696, 32.0], [221.0448, 139.0], [230.233398, 124.0], [234.255905, 21.0], [235.234894, 999.0], [243.223404, 102.0], [246.960403, 48.0], [251.073593, 75.0], [258.267212, 213.0], [261.166901, 379.0], [279.309204, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 231.964 Da; putative annotation: N/A; putative formula: C5H5N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "406.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:ck-480:scan:36300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350939", "EXTRACTSCAN": "29400", "SCANS": "29400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074s-9772000000-2445b40f8bb6651b65d4"}, "peaks": [[59.014, 351.0], [66.687698, 100.0], [68.887001, 88.0], [71.011703, 871.0], [84.990997, 246.0], [85.027397, 999.0], [89.043098, 132.0], [99.006599, 824.0], [101.947601, 96.0], [113.022499, 830.0], [116.823097, 88.0], [125.020103, 112.0], [127.001503, 146.0], [127.797401, 90.0], [132.924805, 103.0], [137.027802, 183.0], [152.996597, 221.0], [175.033401, 90.0], [176.9758, 174.0], [178.992203, 249.0], [192.968704, 298.0], [193.007706, 222.0], [206.985107, 446.0], [207.0233, 115.0], [216.969803, 179.0], [217.070099, 167.0], [221.000397, 292.0], [230.984894, 131.0], [234.979294, 188.0], [248.995697, 175.0], [261.214508, 99.0], [268.95929, 224.0], [270.977112, 133.0], [274.971985, 175.0], [277.834412, 97.0], [282.975586, 214.0], [286.96991, 101.0], [288.987488, 105.0], [296.953491, 150.0], [296.98941, 105.0], [300.985199, 202.0], [305.046814, 97.0], [306.532806, 95.0], [310.96991, 117.0], [315.000397, 126.0], [377.116699, 99.0], [377.148712, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00983 Glucuronic acid|3,4,5,6-tetrahydroxyoxane-2-carboxylic acid|3,4,5,6-tetrahydroxy-2H-3,4,5,6-tetrahydropyran-2-carboxylic acid (delta mass: 919.5493 Da; putative annotation: N/A; putative formula: C51H77N5O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1112.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350940", "EXTRACTSCAN": "29401", "SCANS": "29401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9400000030-0440640217f4cd2ebd45"}, "peaks": [[59.013599, 153.0], [68.104401, 40.0], [68.9981, 44.0], [69.618896, 35.0], [71.013802, 260.0], [71.591599, 39.0], [72.993202, 535.0], [75.008797, 331.0], [79.063301, 44.0], [83.013802, 103.0], [85.0298, 289.0], [87.008904, 107.0], [87.034897, 42.0], [89.024696, 54.0], [90.011703, 38.0], [91.294098, 39.0], [95.013802, 135.0], [97.3479, 37.0], [99.008797, 512.0], [110.190399, 36.0], [111.009003, 115.0], [111.809502, 41.0], [113.024597, 520.0], [115.0037, 46.0], [117.019302, 178.0], [123.914101, 41.0], [129.019501, 175.0], [139.003693, 86.0], [139.494904, 47.0], [157.014297, 116.0], [159.030106, 73.0], [175.024796, 50.0], [217.765305, 123.0], [318.898407, 41.0], [364.1987, 37.0], [364.640198, 41.0], [420.397614, 38.0], [469.332092, 104.0], [534.838196, 47.0], [587.775391, 45.0], [627.354492, 145.0], [645.36377, 119.0], [835.333313, 66.0], [835.416077, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 578.3851 Da; putative annotation: N/A; putative formula: C34H62O-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.441000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:10200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350941", "EXTRACTSCAN": "29402", "SCANS": "29402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3900000000-1407f66dc5380edc5e87"}, "peaks": [[59.013, 180.0], [71.013, 124.0], [73.028702, 58.0], [83.013, 14.0], [85.028702, 77.0], [87.008003, 26.0], [89.023598, 51.0], [97.028702, 12.0], [99.008003, 16.0], [101.023598, 132.0], [103.039299, 28.0], [113.023598, 77.0], [115.075699, 999.0], [119.034203, 20.0], [125.023804, 13.0], [127.039497, 24.0], [143.034302, 18.0], [145.0504, 10.0], [159.029602, 20.0], [161.044998, 94.0], [163.060593, 23.0], [303.512512, 18.0], [467.30191, 119.0], [595.349976, 47.0], [613.360901, 127.0], [711.434021, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 1004.282 Da; putative annotation: N/A; putative formula: C48H52N4O16S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1345.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200509_neg_1:scan:620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350942", "EXTRACTSCAN": "29403", "SCANS": "29403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2911000000-42e9f41ba73b1ca091e7"}, "peaks": [[83.012398, 212.0], [83.898598, 80.0], [87.007301, 93.0], [89.022697, 183.0], [97.028099, 335.0], [101.023102, 781.0], [104.945099, 96.0], [113.023003, 609.0], [125.022797, 235.0], [143.0336, 386.0], [161.044296, 999.0], [179.055603, 162.0], [185.406403, 95.0], [185.430496, 91.0], [203.055801, 148.0], [221.066193, 447.0], [285.00531, 90.0], [315.775604, 108.0], [323.098694, 106.0], [383.121094, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 121.0169 Da; putative annotation: N/A; putative formula: C6H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:1241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350943", "EXTRACTSCAN": "29404", "SCANS": "29404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9800000000-26c7dfbc24532b68b490"}, "peaks": [[56.763302, 129.0], [59.012402, 541.0], [71.012299, 330.0], [72.991501, 241.0], [74.793701, 156.0], [78.2715, 150.0], [85.027901, 462.0], [86.262001, 159.0], [94.028198, 861.0], [96.043999, 264.0], [113.022903, 415.0], [115.1409, 156.0], [117.479897, 153.0], [138.018402, 952.0], [138.054596, 999.0], [145.578293, 141.0], [175.825897, 156.0], [193.034698, 177.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 341.1476 Da; putative annotation: N/A; putative formula: C16H23NO7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_A11:scan:835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350944", "EXTRACTSCAN": "29405", "SCANS": "29405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-8906800000-ab968b9d77d8ef747202"}, "peaks": [[52.8479, 30.0], [54.4258, 32.0], [57.254902, 34.0], [59.013199, 134.0], [69.364502, 31.0], [71.013397, 244.0], [72.261101, 45.0], [73.028999, 111.0], [83.013496, 52.0], [85.029099, 92.0], [89.024101, 193.0], [99.008904, 75.0], [101.0243, 311.0], [113.024803, 111.0], [151.002396, 41.0], [161.045303, 76.0], [165.092102, 540.0], [207.165497, 40.0], [313.145508, 157.0], [327.145599, 618.0], [459.186707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 152.0994 Da; putative annotation: N/A; putative formula: C13H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:10085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350945", "EXTRACTSCAN": "29406", "SCANS": "29406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-4933100000-b1eafd707009bbfb1e50"}, "peaks": [[52.0485, 106.0], [56.790199, 123.0], [59.013199, 270.0], [67.498199, 143.0], [71.013397, 276.0], [85.029297, 140.0], [87.651802, 123.0], [89.024101, 349.0], [91.912903, 202.0], [96.782097, 144.0], [101.0242, 204.0], [109.029602, 400.0], [113.024597, 236.0], [126.232803, 199.0], [131.730804, 150.0], [135.045303, 392.0], [136.932297, 145.0], [140.612595, 136.0], [153.092194, 231.0], [164.044495, 141.0], [169.014297, 999.0], [169.111298, 130.0], [175.077805, 141.0], [183.504501, 138.0], [183.991394, 140.0], [206.270401, 165.0], [209.353302, 155.0], [233.403198, 154.0], [236.574799, 170.0], [245.391296, 154.0], [271.109314, 647.0], [300.999512, 218.0], [311.129395, 478.0], [312.131409, 246.0], [315.051514, 332.0], [331.15509, 314.0], [466.282196, 179.0], [493.209412, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 42.9949 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060081:scan:2771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350946", "EXTRACTSCAN": "29407", "SCANS": "29407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gl-0943100000-feb7653571ed17831620"}, "peaks": [[111.798103, 65.0], [112.602501, 54.0], [113.024696, 93.0], [122.658897, 54.0], [124.605698, 55.0], [131.434402, 74.0], [131.441895, 77.0], [131.454605, 73.0], [131.462708, 68.0], [131.491806, 160.0], [131.502701, 259.0], [131.509995, 212.0], [131.532593, 189.0], [131.541397, 59.0], [131.566193, 83.0], [141.063797, 58.0], [148.394608, 54.0], [157.013794, 123.0], [164.0793, 55.0], [167.007904, 55.0], [168.562195, 59.0], [175.024399, 303.0], [183.832703, 54.0], [190.106094, 55.0], [193.035095, 884.0], [200.6633, 79.0], [224.594803, 57.0], [240.335999, 58.0], [242.372498, 59.0], [253.855103, 57.0], [257.092407, 59.0], [260.813385, 61.0], [263.164703, 999.0], [264.168213, 177.0], [311.822998, 63.0], [316.684509, 54.0], [321.170105, 139.0], [333.958313, 60.0], [335.428711, 67.0], [336.686005, 60.0], [338.647491, 58.0], [362.455292, 57.0], [363.180695, 100.0], [377.196686, 481.0], [378.200012, 64.0], [379.177002, 168.0], [384.924591, 60.0], [421.186401, 509.0], [422.187805, 103.0], [437.933014, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 43.8094 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.870000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:1250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350947", "EXTRACTSCAN": "29408", "SCANS": "29408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-9e4cb8898125728ee619"}, "peaks": [[78.959198, 28.0], [92.050797, 34.0], [99.925903, 33.0], [101.951797, 25.0], [103.919899, 13.0], [109.897202, 12.0], [116.0504, 37.0], [118.066002, 162.0], [125.892502, 16.0], [127.870201, 104.0], [128.0504, 109.0], [131.037796, 161.0], [143.865204, 83.0], [144.045395, 999.0], [145.880707, 13.0], [145.898499, 48.0], [145.941299, 13.0], [146.061493, 127.0], [159.860199, 76.0], [161.875397, 29.0], [161.894196, 35.0], [172.039902, 47.0], [189.854996, 99.0], [189.863403, 28.0], [190.051697, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamyltyrosine (delta mass: 182.1681 Da; putative annotation: N/A; putative formula: C12H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085352:stdmix_all_off_neg_ph2:scan:3887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350948", "EXTRACTSCAN": "29409", "SCANS": "29409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0910000000-cefddb90b3c497791e6c"}, "peaks": [[75.608902, 19.0], [77.967598, 28.0], [89.137901, 19.0], [93.033699, 29.0], [109.0401, 28.0], [112.9842, 87.0], [115.7332, 22.0], [116.927101, 33.0], [119.048798, 70.0], [121.656799, 21.0], [121.980598, 20.0], [127.049896, 120.0], [128.033997, 584.0], [146.399399, 22.0], [163.039001, 136.0], [167.0457, 42.0], [180.065796, 999.0], [185.426498, 22.0], [198.185501, 35.0], [199.1698, 31.0], [247.108994, 37.0], [273.089111, 73.0], [291.099915, 145.0], [310.203308, 89.0], [311.840912, 40.0], [311.870789, 44.0], [366.978485, 58.0], [473.269287, 114.0], [491.276215, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 580.3588 Da; putative annotation: N/A; putative formula: C36H52O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "743.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_5c:scan:7687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350949", "EXTRACTSCAN": "29410", "SCANS": "29410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu0-6940000000-9f0472fe928e227c9721"}, "peaks": [[54.999699, 57.0], [59.0126, 947.0], [71.012604, 168.0], [71.121902, 53.0], [71.640503, 50.0], [73.028297, 117.0], [78.957703, 332.0], [83.012497, 52.0], [85.064697, 62.0], [89.023102, 191.0], [96.968498, 71.0], [101.023003, 271.0], [112.039299, 58.0], [113.023102, 164.0], [113.059402, 536.0], [117.966797, 48.0], [120.795303, 50.0], [131.033707, 62.0], [131.069901, 999.0], [133.111206, 50.0], [154.049805, 119.0], [161.0439, 65.0], [163.059601, 71.0], [173.080505, 316.0], [186.978806, 47.0], [188.735397, 61.0], [197.165802, 53.0], [205.070404, 328.0], [214.587997, 321.0], [241.2164, 60.0], [245.138596, 160.0], [255.231705, 219.0], [281.247314, 117.0], [283.262787, 123.0], [287.148102, 118.0], [354.214294, 55.0], [387.443909, 58.0], [399.452393, 57.0], [410.363403, 141.0], [509.071594, 60.0], [570.202576, 104.0], [604.111328, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 106.0779 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350950", "EXTRACTSCAN": "29411", "SCANS": "29411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7i-9640000000-c205e2d28e7b3d120794"}, "peaks": [[54.892899, 39.0], [55.227798, 47.0], [55.676601, 42.0], [57.033298, 284.0], [58.0047, 73.0], [59.012501, 969.0], [64.946098, 47.0], [69.033302, 52.0], [69.988197, 188.0], [71.012497, 801.0], [73.028, 48.0], [75.007301, 794.0], [75.852798, 34.0], [79.956001, 78.0], [89.023102, 219.0], [96.7789, 44.0], [108.020203, 85.0], [109.027901, 43.0], [114.054497, 84.0], [123.080002, 111.0], [125.059303, 155.0], [126.488899, 42.0], [135.080307, 58.0], [137.059906, 49.0], [139.075104, 369.0], [148.615707, 39.0], [149.059204, 90.0], [155.845703, 41.0], [167.069702, 116.0], [167.106506, 64.0], [168.040802, 49.0], [183.101395, 999.0], [195.101395, 65.0], [197.117096, 385.0], [204.204895, 47.0], [209.1185, 67.0], [211.095993, 88.0], [211.133408, 80.0], [225.112305, 750.0], [237.113403, 210.0], [255.087799, 251.0], [255.122696, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 221.1784 Da; putative annotation: N/A; putative formula: C14H23NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:9417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350951", "EXTRACTSCAN": "29412", "SCANS": "29412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uyr-5932500000-3d8c63f3060b263c3180"}, "peaks": [[59.019699, 142.0], [71.012299, 72.0], [74.023499, 25.0], [74.0326, 147.0], [88.748703, 81.0], [89.025497, 592.0], [89.040001, 81.0], [101.018997, 57.0], [113.029701, 91.0], [116.039299, 169.0], [119.038902, 249.0], [143.039703, 137.0], [161.048904, 72.0], [166.031601, 129.0], [166.126404, 276.0], [171.097397, 75.0], [171.108597, 336.0], [176.044907, 38.0], [179.060699, 115.0], [181.044098, 230.0], [207.048492, 164.0], [210.152206, 83.0], [225.154099, 86.0], [293.217102, 293.0], [294.058807, 196.0], [328.254211, 103.0], [356.233612, 162.0], [382.223114, 112.0], [383.229095, 279.0], [400.237701, 999.0], [400.254303, 114.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 450.2014 Da; putative annotation: N/A; putative formula: C23H26N6O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Top-T3-2-E049_IR002_281:scan:2678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350952", "EXTRACTSCAN": "29413", "SCANS": "29413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9300000000-4a799d135b597a845640"}, "peaks": [[55.0172, 86.0], [55.818802, 106.0], [59.0121, 211.0], [66.592598, 74.0], [71.0121, 999.0], [71.7715, 76.0], [73.027802, 177.0], [85.027802, 627.0], [93.037201, 80.0], [93.939697, 81.0], [101.022697, 506.0], [113.022903, 340.0], [113.165398, 100.0], [161.044495, 165.0], [363.323608, 94.0], [499.056305, 110.0], [542.348816, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 64.0303 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:2533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350953", "EXTRACTSCAN": "29414", "SCANS": "29414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0309-9800050000-004814596db7aec944b9"}, "peaks": [[59.0126, 376.0], [63.0228, 107.0], [69.933701, 71.0], [71.012604, 437.0], [81.810699, 68.0], [85.028099, 406.0], [89.022903, 117.0], [91.806999, 71.0], [95.012398, 156.0], [101.023102, 149.0], [108.718102, 68.0], [113.023102, 695.0], [121.064301, 195.0], [135.879196, 67.0], [150.030701, 103.0], [161.0439, 128.0], [173.039902, 62.0], [179.055603, 125.0], [181.085602, 141.0], [203.051193, 68.0], [328.324188, 69.0], [491.168701, 86.0], [535.164795, 142.0], [567.196411, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cotarnine Chloride (delta mass: 124.6743 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.744000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:22-01459_NEG:scan:4225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350954", "EXTRACTSCAN": "29415", "SCANS": "29415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-9621000000-5799a23b4dd5489fd49f"}, "peaks": [[52.3951, 105.0], [57.8013, 96.0], [57.993698, 97.0], [67.955002, 82.0], [70.222198, 84.0], [92.928101, 631.0], [94.925201, 999.0], [96.922203, 102.0], [103.221001, 85.0], [121.798203, 82.0], [122.010101, 99.0], [123.276703, 91.0], [123.663498, 104.0], [125.128098, 80.0], [125.384804, 92.0], [140.053894, 88.0], [152.883606, 482.0], [154.880493, 129.0], [163.837601, 91.0], [169.721893, 87.0], [177.175095, 89.0], [187.577194, 97.0], [210.842102, 225.0], [212.839294, 166.0], [242.771393, 85.0], [258.783997, 97.0], [303.895294, 108.0], [324.497314, 93.0], [361.626495, 89.0], [376.738708, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 204.0635 Da; putative annotation: Ethyl .beta.-D-Glucuronide; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350955", "EXTRACTSCAN": "29416", "SCANS": "29416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02dr-9602000000-04ff9b19b808b2d95720"}, "peaks": [[57.0336, 113.0], [59.012798, 402.0], [69.033501, 52.0], [71.012901, 315.0], [72.991898, 175.0], [73.028603, 184.0], [73.0326, 35.0], [75.007797, 580.0], [81.0336, 68.0], [83.012901, 145.0], [85.028503, 863.0], [87.008003, 173.0], [87.044403, 51.0], [89.023201, 101.0], [95.013, 149.0], [95.049004, 51.0], [97.028503, 71.0], [99.007599, 158.0], [99.044296, 100.0], [101.023399, 236.0], [107.0494, 36.0], [109.028603, 111.0], [110.0243, 35.0], [111.008102, 42.0], [111.044601, 49.0], [112.015602, 128.0], [113.023499, 512.0], [115.039497, 57.0], [123.044197, 39.0], [125.023697, 55.0], [127.039001, 214.0], [129.0186, 165.0], [131.034302, 90.0], [137.024094, 43.0], [137.059998, 37.0], [143.034393, 73.0], [145.050201, 45.0], [162.838394, 400.0], [163.060806, 68.0], [177.076508, 265.0], [189.039597, 38.0], [209.043793, 39.0], [211.914505, 49.0], [220.438904, 64.0], [220.464996, 123.0], [305.118103, 40.0], [323.11911, 42.0], [331.149109, 54.0], [349.096405, 40.0], [367.123596, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 86.0726 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:2_1_clavu_M_SAMPLE_WT_5-Media_7_A2_Neg:scan:1846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350956", "EXTRACTSCAN": "29417", "SCANS": "29417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-3690000000-141ed942bef7a3229234"}, "peaks": [[71.012398, 45.0], [71.048798, 51.0], [73.028, 39.0], [83.023804, 20.0], [83.048897, 16.0], [85.027901, 46.0], [85.064499, 150.0], [87.007103, 20.0], [87.0438, 119.0], [87.0802, 16.0], [88.986603, 18.0], [91.028999, 17.0], [93.069504, 30.0], [95.023903, 26.0], [97.0644, 44.0], [98.022903, 13.0], [101.023102, 43.0], [101.059402, 119.0], [105.043701, 17.0], [106.039703, 17.0], [107.023598, 33.0], [109.064301, 13.0], [111.0075, 15.0], [111.018204, 12.0], [111.080299, 63.0], [113.059601, 13.0], [115.075104, 347.0], [119.023399, 21.0], [120.055099, 12.0], [121.039597, 25.0], [121.100899, 27.0], [122.034798, 17.0], [123.018799, 16.0], [129.090897, 60.0], [132.044693, 18.0], [134.033997, 20.0], [135.018997, 12.0], [139.075104, 24.0], [145.085693, 40.0], [148.050293, 24.0], [153.090698, 28.0], [155.106598, 42.0], [162.029694, 13.0], [173.117096, 113.0], [183.101501, 131.0], [192.039398, 13.0], [199.096497, 38.0], [201.112503, 999.0], [217.106598, 56.0], [219.123199, 794.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 159.9386 Da; putative annotation: N/A; putative formula: C4HO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_89RM_GW-4579-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run962:scan:2183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350957", "EXTRACTSCAN": "29418", "SCANS": "29418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9110300000-1ea7e5f7c0f0bd9f722a"}, "peaks": [[59.013199, 59.0], [71.013298, 26.0], [79.957001, 36.0], [80.964798, 31.0], [96.959999, 999.0], [101.024101, 12.0], [138.970703, 64.0], [150.970596, 12.0], [182.058197, 16.0], [197.081696, 24.0], [241.002304, 136.0], [418.960999, 406.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 104.0259 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run573:scan:2888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350958", "EXTRACTSCAN": "29419", "SCANS": "29419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-1970300000-062c1c272d98ca0e1493"}, "peaks": [[58.0056, 15.0], [59.013199, 49.0], [69.034203, 17.0], [71.013397, 75.0], [79.0187, 13.0], [85.029404, 17.0], [87.008797, 24.0], [89.0242, 133.0], [89.029297, 10.0], [91.019096, 25.0], [93.0345, 16.0], [101.024399, 63.0], [107.014, 40.0], [108.022003, 31.0], [109.029503, 50.0], [113.0243, 54.0], [119.035004, 86.0], [121.029602, 114.0], [123.008598, 45.0], [123.045403, 20.0], [125.0243, 35.0], [131.034607, 10.0], [135.008804, 227.0], [136.0168, 14.0], [137.024399, 210.0], [143.035095, 25.0], [151.003693, 126.0], [152.011902, 79.0], [153.019394, 258.0], [161.045502, 24.0], [163.0401, 29.0], [175.039993, 11.0], [177.019196, 119.0], [179.055893, 72.0], [192.042892, 90.0], [197.061096, 22.0], [207.066193, 44.0], [210.054901, 12.0], [225.077194, 33.0], [242.058701, 211.0], [243.066193, 999.0], [283.080994, 48.0], [285.076508, 22.0], [297.061188, 171.0], [387.128998, 80.0], [405.118713, 762.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-carboxylic acid, 1-pentyl- (delta mass: 117.9486 Da; putative annotation: N/A; putative formula: CH-2N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_84.39:scan:412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350959", "EXTRACTSCAN": "29420", "SCANS": "29420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0900000000-8eab3b8a3116bf93923c"}, "peaks": [[59.012901, 187.0], [110.035698, 15.0], [115.713402, 47.0], [116.071701, 999.0], [124.041298, 16.0], [125.059097, 16.0], [127.004997, 82.0], [128.052002, 99.0], [130.087097, 767.0], [135.0271, 85.0], [150.054993, 54.0], [168.069595, 38.0], [184.055206, 119.0], [198.071106, 134.0], [198.085693, 165.0], [212.083206, 43.0], [212.1017, 85.0], [216.117096, 86.0], [304.087891, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine 3-O-sulfate (delta mass: 42.9952 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_CC4T2:scan:679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350960", "EXTRACTSCAN": "29421", "SCANS": "29421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0090000000-7fe3c74f37429d2b3d66"}, "peaks": [[96.962898, 30.0], [123.081299, 68.0], [191.069702, 85.0], [209.081497, 999.0], [246.048401, 96.0], [289.038208, 522.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 42.9384 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:1268", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350961", "EXTRACTSCAN": "29422", "SCANS": "29422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-3910000000-c4e4ca4371eb960c3744"}, "peaks": [[59.012501, 70.0], [71.012398, 39.0], [72.9916, 83.0], [74.023399, 39.0], [75.007401, 76.0], [78.957497, 109.0], [80.9636, 50.0], [82.064598, 85.0], [87.007401, 27.0], [87.923798, 61.0], [89.022797, 413.0], [89.028702, 33.0], [93.033096, 69.0], [96.967796, 102.0], [101.022697, 137.0], [103.918503, 108.0], [104.926498, 41.0], [112.038597, 28.0], [115.019501, 27.0], [116.069801, 376.0], [116.927299, 32.0], [118.049004, 32.0], [119.033203, 999.0], [123.944801, 39.0], [124.005699, 47.0], [126.054604, 81.0], [128.033707, 74.0], [135.028107, 196.0], [144.958206, 33.0], [145.012497, 58.0], [146.044098, 29.0], [147.017593, 48.0], [157.034897, 46.0], [158.080902, 37.0], [160.952301, 29.0], [165.0177, 37.0], [175.939499, 30.0], [184.974792, 35.0], [185.055298, 50.0], [186.970795, 38.0], [186.991196, 144.0], [201.978302, 26.0], [202.966904, 29.0], [202.986893, 73.0], [203.013794, 51.0], [203.970901, 27.0], [204.942596, 28.0], [205.001907, 54.0], [228.996201, 245.0], [229.991196, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of His-Gly (delta mass: 44.0263 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:8513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350962", "EXTRACTSCAN": "29423", "SCANS": "29423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9100000000-e106130e49b520e1833e"}, "peaks": [[67.0299, 60.0], [74.023598, 115.0], [74.023903, 379.0], [74.0242, 702.0], [74.024498, 999.0], [74.024803, 876.0], [74.025101, 536.0], [74.025497, 224.0], [74.025803, 62.0], [78.958603, 61.0], [78.959, 81.0], [78.959297, 64.0], [80.037498, 68.0], [80.037804, 106.0], [80.0382, 103.0], [80.038498, 64.0], [81.0448, 91.0], [81.045197, 242.0], [81.045502, 404.0], [81.045898, 484.0], [81.046204, 353.0], [81.046501, 197.0], [81.046898, 63.0], [82.016998, 72.0], [82.017403, 79.0], [85.040497, 92.0], [85.040901, 108.0], [85.041298, 77.0], [93.044899, 91.0], [93.045303, 174.0], [93.0457, 253.0], [93.046204, 228.0], [93.0466, 140.0], [93.046997, 58.0], [108.056198, 90.0], [108.056702, 111.0], [108.057297, 80.0], [112.027802, 65.0], [150.066193, 63.0], [150.067093, 97.0], [150.067993, 98.0], [150.068802, 63.0], [167.092102, 58.0], [167.093201, 96.0], [167.094193, 109.0], [167.0952, 77.0], [211.082001, 81.0], [211.083496, 120.0], [211.0849, 111.0], [211.086395, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 414.1893 Da; putative annotation: N/A; putative formula: C15H27N8O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098430_n:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350963", "EXTRACTSCAN": "29424", "SCANS": "29424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-8790000000-60e24bf451681c85f870"}, "peaks": [[50.304501, 46.0], [52.9091, 45.0], [59.012402, 274.0], [71.012199, 115.0], [73.027802, 132.0], [74.809998, 50.0], [76.5924, 57.0], [78.957603, 56.0], [85.027802, 110.0], [89.023003, 138.0], [91.671799, 62.0], [96.968102, 160.0], [99.007103, 115.0], [99.043602, 212.0], [101.023003, 196.0], [103.038498, 69.0], [115.038597, 73.0], [119.031998, 56.0], [130.559006, 60.0], [131.070297, 365.0], [141.875, 52.0], [143.033707, 120.0], [145.049805, 59.0], [163.060104, 145.0], [187.097, 58.0], [189.127197, 118.0], [205.071198, 105.0], [207.138199, 465.0], [251.128601, 999.0], [265.107697, 61.0], [348.468597, 58.0], [435.709808, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 361.9646 Da; putative annotation: N/A; putative formula: C11H6N8O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:4685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350964", "EXTRACTSCAN": "29425", "SCANS": "29425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-5932000000-948efbffff9869260ed3"}, "peaks": [[59.012402, 382.0], [71.012398, 436.0], [72.9916, 561.0], [75.007401, 204.0], [79.956001, 202.0], [85.028, 642.0], [87.007202, 121.0], [89.022797, 181.0], [93.033096, 145.0], [95.012299, 124.0], [96.958702, 122.0], [99.007301, 175.0], [103.002098, 105.0], [109.028099, 106.0], [113.023003, 999.0], [118.964798, 119.0], [128.034103, 137.0], [133.013, 457.0], [146.044495, 253.0], [146.960205, 127.0], [150.054901, 342.0], [151.038696, 269.0], [154.994904, 758.0], [160.0392, 149.0], [162.054901, 187.0], [163.039093, 126.0], [168.026993, 150.0], [174.955093, 135.0], [175.024094, 157.0], [188.001495, 120.0], [193.034103, 121.0], [193.048294, 110.0], [194.045105, 263.0], [205.050003, 142.0], [216.028305, 190.0], [227.022903, 217.0], [230.996002, 106.0], [234.025208, 106.0], [238.009796, 277.0], [250.002502, 145.0], [255.088394, 201.0], [269.036102, 139.0], [289.07251, 185.0], [295.12851, 127.0], [315.087311, 424.0], [329.103394, 103.0], [358.053711, 603.0], [359.057404, 125.0], [360.069702, 291.0], [491.119385, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 137.9984 Da; putative annotation: N/A; putative formula: C5H3N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350965", "EXTRACTSCAN": "29426", "SCANS": "29426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-9004000000-55013b3e6564c3251409"}, "peaks": [[50.5383, 40.0], [57.298698, 48.0], [59.012501, 334.0], [71.012497, 203.0], [71.182503, 69.0], [71.185799, 58.0], [72.991997, 48.0], [76.765701, 44.0], [79.956001, 164.0], [80.963799, 621.0], [85.028198, 70.0], [89.022598, 101.0], [89.6381, 50.0], [94.979599, 128.0], [101.023003, 124.0], [161.044495, 52.0], [225.007202, 116.0], [227.800293, 46.0], [317.054688, 999.0], [317.090393, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LSTa (delta mass: 577.5805 Da; putative annotation: N/A; putative formula: C38H75NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1574.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SPC-WM_n:scan:4649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350966", "EXTRACTSCAN": "29427", "SCANS": "29427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-2492000000-ddc56bfebf37fc1aebe4"}, "peaks": [[87.007896, 596.0], [113.023598, 220.0], [126.055496, 136.0], [142.0495, 120.0], [152.996399, 168.0], [160.695007, 133.0], [179.058594, 145.0], [215.745193, 267.0], [215.767395, 182.0], [215.798294, 153.0], [254.056595, 126.0], [281.248108, 259.0], [290.087494, 999.0], [304.177704, 131.0], [305.036011, 225.0], [305.093597, 113.0], [435.887512, 164.0], [594.578796, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 358.2721 Da; putative annotation: N/A; putative formula: C20H38O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:6586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350967", "EXTRACTSCAN": "29428", "SCANS": "29428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aos-9468300000-59b7a198f2cfea0d9fc5"}, "peaks": [[52.814701, 21.0], [57.033298, 26.0], [59.012501, 349.0], [69.900299, 111.0], [71.012497, 304.0], [73.028297, 45.0], [75.469498, 20.0], [78.957603, 54.0], [83.012398, 61.0], [85.028099, 97.0], [87.007401, 170.0], [87.892799, 22.0], [89.022903, 109.0], [95.013, 33.0], [97.028198, 67.0], [99.080704, 31.0], [101.023102, 223.0], [105.922203, 21.0], [113.023201, 126.0], [119.033501, 32.0], [125.022797, 117.0], [125.095802, 28.0], [143.034195, 55.0], [161.0439, 54.0], [179.054306, 32.0], [183.138, 39.0], [235.0811, 144.0], [251.076797, 21.0], [253.0923, 101.0], [255.232407, 782.0], [269.247711, 22.0], [287.077087, 59.0], [305.087708, 66.0], [313.238403, 257.0], [323.0979, 66.0], [329.233185, 95.0], [397.081085, 30.0], [397.134613, 999.0], [415.144897, 658.0], [415.186493, 15.0], [653.3703, 28.0], [699.502686, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 228.1156 Da; putative annotation: N/A; putative formula: C8H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_101:scan:3040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350968", "EXTRACTSCAN": "29429", "SCANS": "29429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avr-7900000000-cd97d88640c09075c1a5"}, "peaks": [[57.033401, 599.0], [59.0126, 999.0], [71.012703, 274.0], [71.048798, 166.0], [72.991898, 539.0], [73.027901, 358.0], [80.915398, 162.0], [80.963501, 159.0], [83.049698, 161.0], [85.028999, 235.0], [87.007103, 525.0], [87.043701, 370.0], [96.958504, 218.0], [97.028297, 187.0], [99.007202, 186.0], [99.0438, 258.0], [100.932297, 312.0], [107.0485, 159.0], [109.063904, 226.0], [111.043198, 392.0], [111.078201, 155.0], [113.023697, 190.0], [113.058998, 168.0], [115.038597, 162.0], [116.926697, 980.0], [121.065201, 148.0], [123.043404, 207.0], [123.080299, 216.0], [125.021599, 183.0], [125.059998, 294.0], [127.038498, 161.0], [135.080399, 140.0], [137.059402, 243.0], [137.096497, 223.0], [139.075195, 195.0], [149.095306, 154.0], [151.074203, 184.0], [161.095398, 197.0], [163.076294, 153.0], [163.108505, 165.0], [165.090393, 146.0], [175.078293, 159.0], [175.110992, 145.0], [179.070694, 150.0], [179.105698, 200.0], [189.092697, 149.0], [245.113495, 152.0], [315.198212, 208.0], [359.185211, 161.0], [465.179901, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cearoin (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:SoilF3C_neg:scan:1817", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350969", "EXTRACTSCAN": "29430", "SCANS": "29430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-0094000000-4c9f98a960f25649fabf"}, "peaks": [[59.012901, 89.0], [112.984703, 247.0], [123.044098, 89.0], [199.075607, 92.0], [200.047195, 115.0], [201.091995, 68.0], [203.107407, 91.0], [212.047195, 153.0], [215.034393, 133.0], [218.403107, 169.0], [218.429504, 94.0], [227.034698, 73.0], [227.045807, 68.0], [227.071106, 721.0], [227.106903, 176.0], [227.142502, 72.0], [228.075104, 157.0], [229.123093, 142.0], [243.065598, 89.0], [243.1017, 80.0], [245.155807, 76.0], [254.057693, 83.0], [255.102707, 70.0], [255.138107, 90.0], [256.037811, 69.0], [257.044891, 124.0], [259.133606, 69.0], [271.061005, 390.0], [271.098114, 179.0], [271.133514, 346.0], [271.170013, 107.0], [272.135101, 69.0], [273.078613, 116.0], [273.113586, 616.0], [273.149689, 288.0], [273.186401, 141.0], [274.116699, 112.0], [282.053497, 105.0], [283.060303, 196.0], [285.04071, 99.0], [299.056091, 360.0], [299.128906, 89.0], [299.163391, 82.0], [300.063293, 964.0], [301.065613, 233.0], [315.012787, 75.0], [315.050293, 138.0], [315.087189, 999.0], [315.123901, 458.0], [315.160492, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 502.3138 Da; putative annotation: N/A; putative formula: C24H34N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350970", "EXTRACTSCAN": "29431", "SCANS": "29431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9811100000-db3c20285514234a3a40"}, "peaks": [[55.018101, 24.0], [57.033699, 30.0], [59.0131, 596.0], [68.997398, 22.0], [71.0131, 182.0], [72.9925, 77.0], [73.028801, 116.0], [81.033997, 30.0], [83.012901, 21.0], [85.028999, 218.0], [85.033897, 25.0], [86.000397, 66.0], [87.008202, 948.0], [87.013702, 31.0], [89.023903, 117.0], [97.029404, 25.0], [99.008499, 41.0], [99.044701, 60.0], [101.024101, 151.0], [103.003304, 31.0], [103.039497, 102.0], [111.008698, 131.0], [113.024101, 192.0], [119.034698, 40.0], [125.023804, 33.0], [127.039803, 181.0], [129.019302, 70.0], [143.034607, 101.0], [145.050507, 157.0], [161.045197, 131.0], [163.061203, 91.0], [169.108307, 41.0], [169.123199, 999.0], [185.0457, 52.0], [187.133896, 63.0], [203.056198, 239.0], [215.055603, 32.0], [233.066605, 50.0], [245.066803, 50.0], [289.093597, 57.0], [319.635895, 22.0], [333.192108, 280.0], [339.253113, 49.0], [403.197296, 167.0], [469.633087, 24.0], [477.233398, 259.0], [503.325409, 30.0], [509.929688, 22.0], [581.160828, 24.0], [647.365112, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 204.0631 Da; putative annotation: N/A; putative formula: C8H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350971", "EXTRACTSCAN": "29432", "SCANS": "29432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4914000000-16e02035f1322255decc"}, "peaks": [[50.6898, 33.0], [57.033199, 41.0], [57.0387, 30.0], [59.012501, 161.0], [67.544998, 35.0], [69.448196, 60.0], [69.452301, 145.0], [71.012497, 89.0], [71.4478, 33.0], [78.957703, 124.0], [81.033203, 441.0], [96.777298, 98.0], [109.027802, 63.0], [119.048401, 184.0], [121.027702, 38.0], [123.034698, 65.0], [123.043602, 955.0], [125.022903, 39.0], [130.0858, 64.0], [149.024307, 42.0], [149.059006, 116.0], [163.038498, 148.0], [165.054398, 587.0], [167.033905, 69.0], [191.0327, 57.0], [209.045197, 80.0], [209.080399, 224.0], [299.292786, 35.0], [317.32431, 32.0], [368.874786, 34.0], [371.096802, 999.0], [371.135498, 143.0], [371.180298, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1726059 - 30.0 eV (delta mass: 132.1519 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_3:scan:6076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350972", "EXTRACTSCAN": "29433", "SCANS": "29433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4519000000-a793ae9249e1b6372f0d"}, "peaks": [[57.033401, 12.0], [59.012699, 66.0], [71.012703, 72.0], [73.028198, 11.0], [75.007599, 286.0], [81.771004, 14.0], [81.776199, 15.0], [85.028397, 63.0], [87.0075, 24.0], [89.0233, 138.0], [97.028297, 10.0], [99.007599, 48.0], [101.023201, 42.0], [111.0075, 52.0], [113.023201, 27.0], [126.055, 15.0], [129.018204, 242.0], [130.021606, 11.0], [131.033905, 31.0], [137.107498, 14.0], [141.018204, 46.0], [143.081299, 27.0], [145.097107, 162.0], [149.044403, 23.0], [159.0289, 137.0], [171.112305, 12.0], [177.039703, 79.0], [181.097198, 29.0], [183.1129, 14.0], [191.055496, 13.0], [200.140594, 12.0], [242.985306, 29.0], [266.18689, 112.0], [281.197998, 17.0], [283.213287, 83.0], [309.1922, 15.0], [327.092712, 999.0], [327.203186, 485.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 301.226 Da; putative annotation: N/A; putative formula: C17H35NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:65:scan:3484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350973", "EXTRACTSCAN": "29434", "SCANS": "29434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4510900000-546327b5a8a84054d326"}, "peaks": [[71.014099, 282.0], [73.029701, 39.0], [85.030098, 110.0], [85.238403, 18.0], [89.025101, 27.0], [94.981903, 20.0], [99.009499, 26.0], [101.025597, 289.0], [111.009903, 20.0], [113.025803, 136.0], [114.591003, 21.0], [161.044403, 152.0], [165.520096, 22.0], [250.995407, 21.0], [254.213196, 75.0], [279.814789, 20.0], [347.110596, 22.0], [392.730011, 20.0], [398.257599, 21.0], [416.213287, 41.0], [416.265991, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 251.116 Da; putative annotation: N/A; putative formula: C13H17NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ145_neg_1:scan:3405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350974", "EXTRACTSCAN": "29435", "SCANS": "29435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9100000000-0dd1214a9a3bc3b65b08"}, "peaks": [[58.005001, 19.0], [59.012699, 12.0], [71.049301, 90.0], [81.033699, 33.0], [84.020699, 15.0], [99.044098, 999.0], [142.026199, 69.0], [143.034302, 93.0], [220.061401, 26.0], [221.519302, 19.0], [235.085007, 24.0], [250.108093, 18.0], [350.206909, 16.0], [394.151489, 13.0], [394.196808, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 27.996 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:24868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350975", "EXTRACTSCAN": "29436", "SCANS": "29436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9500000000-92b2ad8a6a14fbe1c470"}, "peaks": [[55.022499, 364.0], [55.029499, 136.0], [57.001202, 53.0], [57.0392, 330.0], [58.009201, 99.0], [59.016201, 999.0], [59.0312, 452.0], [60.0201, 67.0], [71.014397, 146.0], [71.025398, 109.0], [72.9953, 148.0], [83.017502, 236.0], [84.993896, 194.0], [85.0308, 746.0], [87.010803, 40.0], [101.024002, 174.0], [118.043404, 422.0], [119.049301, 306.0], [131.032593, 198.0], [133.046799, 50.0], [143.888901, 414.0], [144.047806, 52.0], [147.033005, 52.0], [161.026703, 219.0], [161.040604, 164.0], [161.058899, 493.0], [161.084503, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 102.0316 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_92LM_GW-4579-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run309:scan:2286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350976", "EXTRACTSCAN": "29437", "SCANS": "29437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9620000000-1299c239a78f3885d587"}, "peaks": [[50.730202, 29.0], [54.2799, 30.0], [54.728901, 34.0], [55.152, 31.0], [57.033798, 118.0], [59.0131, 60.0], [71.013397, 231.0], [72.9925, 116.0], [73.029198, 56.0], [75.008202, 47.0], [79.956902, 76.0], [83.013397, 56.0], [85.029099, 999.0], [87.0084, 916.0], [95.013603, 50.0], [96.274002, 35.0], [96.9599, 368.0], [99.008598, 41.0], [100.987, 39.0], [101.024002, 175.0], [111.008698, 155.0], [113.024399, 52.0], [117.034203, 205.0], [135.029495, 87.0], [139.003601, 119.0], [142.998093, 88.0], [145.029602, 526.0], [147.029907, 577.0], [157.014099, 49.0], [171.029694, 87.0], [173.009094, 138.0], [199.024704, 135.0], [205.035995, 58.0], [215.019608, 49.0], [220.146606, 103.0], [221.154205, 134.0], [236.105606, 62.0], [248.501801, 38.0], [261.025513, 53.0], [293.178406, 305.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 414.2358 Da; putative annotation: N/A; putative formula: C22H39O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_133NEG:scan:4392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350977", "EXTRACTSCAN": "29438", "SCANS": "29438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900070000-b6167729f8c22b966dff"}, "peaks": [[71.014397, 31.0], [71.016098, 11.0], [75.008904, 23.0], [85.030098, 181.0], [86.033401, 30.0], [87.009102, 24.0], [89.025002, 11.0], [95.014503, 92.0], [96.017799, 15.0], [99.009499, 72.0], [100.012901, 13.0], [103.004303, 21.0], [108.022301, 15.0], [109.030296, 428.0], [110.033699, 113.0], [113.025299, 426.0], [114.028603, 65.0], [115.004204, 27.0], [117.019897, 24.0], [129.020096, 29.0], [157.015594, 10.0], [173.461395, 11.0], [175.026398, 76.0], [176.029297, 16.0], [223.063095, 12.0], [412.228485, 17.0], [413.230499, 41.0], [589.264587, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 56.9969 Da; putative annotation: N/A; putative formula: H-1N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "165.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_1_NEG_C18:scan:4172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350978", "EXTRACTSCAN": "29439", "SCANS": "29439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6900000000-9b10fe96466b41bdf5ce"}, "peaks": [[61.987999, 243.0], [64.452499, 37.0], [64.767998, 36.0], [65.998299, 83.0], [66.034599, 70.0], [79.016998, 78.0], [80.020798, 56.0], [87.988197, 40.0], [89.9254, 564.0], [90.764397, 34.0], [91.833603, 35.0], [91.920898, 167.0], [94.040802, 120.0], [95.043999, 195.0], [108.045197, 133.0], [115.878799, 39.0], [119.915398, 52.0], [119.923897, 64.0], [122.035698, 242.0], [122.061096, 47.0], [123.030502, 69.0], [123.039101, 999.0], [124.040199, 42.0], [135.917801, 42.0], [138.056396, 72.0], [141.0495, 118.0], [142.436005, 43.0], [145.938293, 39.0], [150.018204, 91.0], [151.021194, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 675.6132 Da; putative annotation: N/A; putative formula: C39H77N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.669000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350979", "EXTRACTSCAN": "29440", "SCANS": "29440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-2500001090-172b05b673956334650c"}, "peaks": [[71.012497, 94.0], [87.0075, 14.0], [89.023102, 347.0], [90.026703, 30.0], [96.959, 34.0], [101.023201, 231.0], [102.026604, 17.0], [113.023399, 112.0], [114.026703, 13.0], [119.033997, 184.0], [120.037399, 17.0], [131.033798, 13.0], [143.034195, 74.0], [149.045395, 18.0], [161.044907, 81.0], [179.055405, 196.0], [281.247406, 15.0], [303.231689, 47.0], [309.279694, 10.0], [337.310486, 15.0], [365.341614, 18.0], [646.61438, 47.0], [673.631775, 40.0], [674.63678, 146.0], [724.176025, 11.0], [786.626587, 18.0], [794.561096, 62.0], [808.666382, 999.0], [816.682983, 71.0], [818.684082, 11.0], [854.696411, 627.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 176.0323 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098390_n:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350980", "EXTRACTSCAN": "29441", "SCANS": "29441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1902000000-b60666ef7b665eb3a6b9"}, "peaks": [[58.961899, 86.0], [59.012299, 204.0], [62.604801, 94.0], [80.0028, 101.0], [112.984497, 249.0], [120.147797, 110.0], [137.579697, 108.0], [153.054398, 111.0], [158.817398, 119.0], [164.047195, 429.0], [165.599899, 100.0], [166.729401, 116.0], [179.070602, 999.0], [182.021301, 150.0], [197.045197, 460.0], [219.066299, 154.0], [293.547394, 127.0], [327.124512, 134.0], [341.088104, 454.0], [359.153107, 212.0], [425.315002, 135.0], [521.161072, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 934.4044 Da; putative annotation: N/A; putative formula: C43H66O22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1113.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:13011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350981", "EXTRACTSCAN": "29442", "SCANS": "29442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmi-5920100000-a6d482ba48b71506ac75"}, "peaks": [[50.850399, 153.0], [59.013199, 526.0], [59.929901, 133.0], [60.180599, 147.0], [62.9823, 117.0], [70.096802, 139.0], [71.013496, 305.0], [71.297302, 128.0], [89.024101, 366.0], [94.242401, 158.0], [98.560898, 139.0], [101.024101, 501.0], [112.985603, 999.0], [113.024399, 295.0], [114.974701, 150.0], [119.034798, 152.0], [123.019798, 136.0], [125.0243, 343.0], [132.2556, 176.0], [139.149506, 149.0], [144.351105, 151.0], [153.0168, 320.0], [153.592499, 130.0], [174.847, 145.0], [179.056107, 190.0], [201.263, 143.0], [203.616898, 154.0], [243.048706, 614.0], [249.461395, 156.0], [268.198914, 181.0], [319.779114, 158.0], [367.739899, 183.0], [400.15509, 183.0], [418.459503, 160.0], [491.964386, 192.0], [501.3685, 174.0], [959.271912, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 718.4165 Da; putative annotation: N/A; putative formula: C38H54N8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1059.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350982", "EXTRACTSCAN": "29443", "SCANS": "29443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000010-34ba7b924c196c9c1a68"}, "peaks": [[71.019203, 180.0], [72.311798, 68.0], [85.028801, 349.0], [87.012199, 114.0], [87.048203, 117.0], [89.025497, 245.0], [101.024902, 125.0], [113.022903, 598.0], [119.036903, 505.0], [122.346603, 58.0], [123.044502, 135.0], [134.865005, 51.0], [135.970001, 808.0], [136.863602, 537.0], [138.863297, 133.0], [139.005096, 612.0], [143.040497, 106.0], [149.042496, 120.0], [161.047699, 75.0], [179.056107, 999.0], [182.1035, 64.0], [245.113098, 59.0], [505.359711, 54.0], [555.382019, 96.0], [558.998901, 71.0], [571.368103, 47.0], [589.382324, 122.0], [619.381226, 30.0], [625.42218, 46.0], [644.400024, 67.0], [697.437012, 47.0], [699.421387, 62.0], [701.429382, 70.0], [717.416199, 91.0], [729.392822, 245.0], [865.431274, 90.0], [877.422974, 127.0], [879.446228, 276.0], [880.419617, 177.0], [930.486816, 88.0], [953.484375, 45.0], [1013.540894, 51.0], [1014.335327, 87.0], [1044.472778, 45.0], [1057.53064, 174.0], [1058.497803, 125.0], [1058.540039, 149.0], [1059.495605, 946.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 84.982 Da; putative annotation: N/A; putative formula: CN3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096881_n:scan:128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350983", "EXTRACTSCAN": "29444", "SCANS": "29444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-9800000000-262d3c4f1dc5d50ef913"}, "peaks": [[59.012299, 126.0], [60.015701, 56.0], [61.9869, 240.0], [71.012299, 284.0], [72.015602, 84.0], [72.991501, 94.0], [74.023201, 32.0], [78.957497, 67.0], [80.9151, 55.0], [85.028, 47.0], [89.022903, 230.0], [90.026398, 140.0], [92.926598, 282.0], [96.958702, 561.0], [96.968399, 30.0], [97.957901, 169.0], [97.963402, 34.0], [97.984497, 30.0], [98.954498, 660.0], [98.962502, 87.0], [99.043503, 30.0], [101.979202, 63.0], [102.026703, 37.0], [110.023399, 39.0], [113.022697, 40.0], [113.430199, 29.0], [114.0261, 51.0], [115.002296, 337.0], [115.019203, 30.0], [116.070503, 41.0], [117.017899, 33.0], [133.013, 999.0], [133.049194, 156.0], [144.037094, 49.0], [144.868103, 44.0], [146.044907, 54.0], [156.894302, 57.0], [159.028702, 42.0], [160.060303, 41.0], [160.841095, 302.0], [161.044601, 43.0], [172.879196, 382.0], [180.058701, 65.0], [180.395798, 33.0], [190.891495, 35.0], [207.807907, 33.0], [217.929504, 39.0], [218.011795, 44.0], [218.033005, 70.0], [218.053802, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 495.4305 Da; putative annotation: N/A; putative formula: C31H53N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350984", "EXTRACTSCAN": "29445", "SCANS": "29445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9630000000-176a55e0e09d270cefc4"}, "peaks": [[57.0336, 72.0], [58.326599, 34.0], [58.346298, 42.0], [58.401402, 31.0], [59.012798, 370.0], [59.348801, 33.0], [60.5811, 32.0], [60.6366, 43.0], [68.471703, 32.0], [71.012901, 751.0], [72.992104, 183.0], [75.007797, 210.0], [82.518799, 31.0], [83.012703, 48.0], [85.028503, 592.0], [87.007797, 254.0], [89.023399, 145.0], [91.9422, 38.0], [99.007797, 134.0], [101.023499, 97.0], [103.002701, 38.0], [105.864403, 37.0], [111.007599, 43.0], [111.080704, 96.0], [113.023499, 999.0], [114.026901, 60.0], [116.927498, 84.0], [125.096603, 158.0], [129.018906, 65.0], [131.033997, 43.0], [171.102402, 83.0], [173.081497, 114.0], [175.024307, 45.0], [183.138794, 66.0], [185.117798, 58.0], [186.113403, 39.0], [187.097595, 82.0], [188.435898, 39.0], [193.035004, 50.0], [195.102203, 64.0], [209.5345, 41.0], [213.113007, 331.0], [253.093002, 55.0], [255.233398, 595.0], [256.237, 74.0], [303.510712, 67.0], [323.157898, 34.0], [546.13208, 33.0], [616.994385, 33.0], [688.465881, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 168.0787 Da; putative annotation: N/A; putative formula: C9H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350985", "EXTRACTSCAN": "29446", "SCANS": "29446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-9512000000-d3d80e14dc124cd78fb0"}, "peaks": [[57.033501, 265.0], [59.012699, 530.0], [71.012802, 166.0], [72.991997, 133.0], [73.028397, 284.0], [75.007698, 124.0], [81.0336, 54.0], [83.049103, 96.0], [85.028297, 206.0], [87.007698, 999.0], [87.043999, 106.0], [89.0233, 76.0], [95.0494, 72.0], [97.028198, 71.0], [97.064598, 196.0], [99.044098, 166.0], [101.0233, 145.0], [109.064697, 85.0], [111.044098, 112.0], [113.023499, 73.0], [113.0597, 134.0], [115.038902, 112.0], [123.080704, 54.0], [125.059502, 100.0], [127.039101, 120.0], [127.075203, 83.0], [129.054596, 82.0], [137.095901, 55.0], [139.075104, 76.0], [141.055206, 54.0], [143.070694, 182.0], [145.050293, 62.0], [159.065506, 54.0], [163.060501, 61.0], [167.070694, 54.0], [169.086395, 62.0], [183.102493, 96.0], [185.080795, 54.0], [199.096497, 80.0], [219.567398, 75.0], [219.593796, 67.0], [223.133698, 96.0], [267.124115, 183.0], [271.118713, 96.0], [273.133392, 91.0], [285.134491, 73.0], [287.14859, 54.0], [331.100586, 161.0], [331.139313, 336.0], [331.177002, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 2.0157 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run504:scan:4394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350986", "EXTRACTSCAN": "29447", "SCANS": "29447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-4900000000-411debf522a129b58daa"}, "peaks": [[56.1548, 82.0], [57.368, 78.0], [57.863899, 92.0], [59.013699, 207.0], [61.129501, 80.0], [71.013802, 195.0], [71.973602, 89.0], [74.272003, 84.0], [83.826797, 101.0], [89.0243, 308.0], [101.024399, 178.0], [131.034805, 158.0], [147.877197, 95.0], [147.898895, 132.0], [147.906097, 200.0], [147.913498, 278.0], [147.9216, 278.0], [147.928802, 243.0], [147.9366, 163.0], [147.944107, 107.0], [151.061203, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 590.4916 Da; putative annotation: N/A; putative formula: C37H66O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:6498", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350987", "EXTRACTSCAN": "29448", "SCANS": "29448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-9544000500-51abb59d82550f69e3c4"}, "peaks": [[53.187302, 43.0], [59.0126, 274.0], [66.894203, 40.0], [71.010597, 42.0], [71.012497, 239.0], [73.028297, 54.0], [78.957703, 193.0], [79.956001, 71.0], [80.963799, 117.0], [83.012604, 89.0], [85.028198, 111.0], [86.374199, 39.0], [89.023003, 213.0], [91.618896, 44.0], [96.968498, 47.0], [97.028297, 42.0], [101.023102, 237.0], [112.039001, 66.0], [113.023102, 152.0], [125.096199, 46.0], [131.0336, 49.0], [141.622299, 40.0], [142.049698, 69.0], [154.049606, 127.0], [157.844498, 45.0], [161.0439, 95.0], [194.383499, 39.0], [205.070602, 285.0], [216.117401, 60.0], [216.128403, 111.0], [238.891006, 74.0], [241.216904, 51.0], [255.231796, 87.0], [259.39679, 43.0], [281.246704, 42.0], [284.596893, 62.0], [323.330811, 69.0], [324.848297, 41.0], [339.608887, 42.0], [351.318512, 44.0], [361.239899, 73.0], [364.251099, 53.0], [378.266907, 502.0], [424.377991, 99.0], [433.142303, 43.0], [510.182587, 57.0], [578.069702, 41.0], [751.537598, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 206.0425 Da; putative annotation: N/A; putative formula: C7H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:86", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350988", "EXTRACTSCAN": "29449", "SCANS": "29449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9203000000-f8d4d310891961f96f7d"}, "peaks": [[50.802299, 18.0], [52.3549, 17.0], [55.017601, 25.0], [57.033001, 40.0], [59.009602, 21.0], [59.012501, 517.0], [69.033203, 26.0], [69.6688, 58.0], [69.672897, 39.0], [71.012497, 287.0], [72.991798, 84.0], [73.028, 72.0], [75.002998, 34.0], [75.007401, 999.0], [75.772003, 17.0], [78.957497, 80.0], [81.033203, 23.0], [83.012703, 103.0], [83.048698, 26.0], [85.028, 149.0], [87.0075, 95.0], [87.043503, 37.0], [89.023102, 131.0], [93.033203, 22.0], [95.048897, 38.0], [96.777901, 30.0], [96.9683, 34.0], [99.007301, 22.0], [101.023102, 204.0], [111.007301, 161.0], [113.022903, 121.0], [115.038101, 19.0], [119.033203, 73.0], [125.022598, 23.0], [131.033295, 82.0], [143.0336, 34.0], [163.059906, 29.0], [175.059601, 57.0], [176.662094, 22.0], [179.055603, 39.0], [205.071198, 48.0], [208.975906, 17.0], [225.199799, 21.0], [247.080795, 34.0], [261.060608, 25.0], [317.62439, 20.0], [337.113403, 44.0], [355.085907, 106.0], [355.12439, 943.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 138.0087 Da; putative annotation: N/A; putative formula: C3H7O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_098:scan:313", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350989", "EXTRACTSCAN": "29450", "SCANS": "29450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9200000000-4fe3cd02aa7b8d906bfe"}, "peaks": [[57.033401, 41.0], [59.012699, 429.0], [71.012604, 245.0], [73.028198, 94.0], [73.095398, 30.0], [78.945198, 25.0], [83.013298, 31.0], [85.028, 128.0], [87.007301, 374.0], [89.023102, 204.0], [95.012703, 49.0], [96.958504, 999.0], [97.028603, 81.0], [101.022797, 153.0], [113.022598, 315.0], [126.903397, 43.0], [129.017807, 121.0], [131.032394, 77.0], [141.017105, 97.0], [159.027802, 34.0], [191.055695, 55.0], [221.066101, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 45.995 Da; putative annotation: N/A; putative formula: C3H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:2886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350990", "EXTRACTSCAN": "29451", "SCANS": "29451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-b6533b07ba2b5294cd68"}, "peaks": [[44.996601, 86.0], [59.011501, 200.0], [61.989101, 100.0], [83.045898, 100.0], [117.042702, 200.0], [123.005501, 86.0], [143.022095, 100.0], [144.895493, 86.0], [145.039307, 999.0], [147.062195, 86.0], [147.459595, 86.0], [147.9823, 86.0], [149.435593, 86.0], [150.418198, 86.0], [160.017502, 86.0], [161.032394, 86.0], [189.032303, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 188.0683 Da; putative annotation: N/A; putative formula: C8H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350991", "EXTRACTSCAN": "29452", "SCANS": "29452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9414000000-90d67b9540187a04a3fb"}, "peaks": [[57.033699, 138.0], [57.355499, 53.0], [59.012901, 430.0], [59.722099, 61.0], [71.012901, 206.0], [72.992203, 228.0], [73.028297, 401.0], [75.007698, 282.0], [83.012901, 429.0], [83.0495, 125.0], [85.028503, 363.0], [87.007896, 259.0], [87.044197, 108.0], [89.023804, 92.0], [95.176598, 59.0], [97.028702, 105.0], [99.007797, 135.0], [99.044098, 177.0], [101.023697, 177.0], [109.028603, 63.0], [111.044197, 128.0], [113.023499, 155.0], [115.039299, 105.0], [124.039597, 100.0], [125.023697, 100.0], [125.059898, 102.0], [125.335899, 63.0], [127.039703, 118.0], [129.055206, 135.0], [138.055405, 83.0], [139.039307, 72.0], [139.076202, 65.0], [145.050293, 57.0], [147.065506, 134.0], [151.075104, 72.0], [154.252701, 67.0], [221.254196, 216.0], [221.280807, 106.0], [246.114105, 65.0], [263.104187, 68.0], [275.104309, 71.0], [289.11969, 142.0], [303.137695, 73.0], [307.128815, 190.0], [307.166595, 74.0], [313.131897, 66.0], [333.113495, 134.0], [333.153503, 82.0], [351.11969, 999.0], [351.171997, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z)-3-[4-(Dimethylamino)benzylidene]-1,3-dihydro-2H-indol-2-one (delta mass: 30.0478 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:53_b2t4_double_KO:scan:2739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350992", "EXTRACTSCAN": "29453", "SCANS": "29453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1090000000-ed0389e3e93ea31c76fa"}, "peaks": [[50.560101, 42.0], [60.5508, 45.0], [62.5056, 37.0], [62.8461, 46.0], [96.9589, 62.0], [99.2593, 46.0], [113.980003, 33.0], [136.566696, 42.0], [137.2789, 39.0], [193.6474, 45.0], [209.071106, 171.0], [209.388306, 37.0], [214.205307, 38.0], [218.997192, 72.0], [234.081207, 43.0], [246.992493, 78.0], [249.103104, 263.0], [263.118805, 93.0], [267.920502, 38.0], [278.142609, 999.0], [293.167694, 508.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 198.0297 Da; putative annotation: N/A; putative formula: C5H11O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:3436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350993", "EXTRACTSCAN": "29454", "SCANS": "29454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007y-5912000000-84c78bd0f552b1eca3e0"}, "peaks": [[55.017502, 33.0], [57.033199, 57.0], [59.009998, 23.0], [59.0126, 276.0], [71.008499, 29.0], [71.012497, 697.0], [72.991898, 116.0], [73.028, 46.0], [75.007401, 83.0], [83.012398, 40.0], [85.028099, 475.0], [87.007401, 316.0], [89.022797, 39.0], [95.012497, 103.0], [99.007301, 109.0], [103.002296, 61.0], [111.004997, 145.0], [112.015404, 201.0], [112.986801, 21.0], [113.022797, 371.0], [115.002602, 141.0], [134.026001, 49.0], [134.036194, 999.0], [135.043701, 101.0], [136.983902, 39.0], [139.000198, 191.0], [147.044495, 25.0], [149.047607, 40.0], [149.059799, 744.0], [159.029404, 35.0], [165.053802, 21.0], [166.995697, 70.0], [175.024399, 51.0], [178.026306, 144.0], [178.996002, 34.0], [188.008698, 28.0], [192.042099, 61.0], [193.050201, 254.0], [200.008499, 289.0], [201.065201, 26.0], [215.0327, 135.0], [216.088501, 98.0], [233.043106, 107.0], [244.084, 62.0], [275.056213, 27.0], [309.549713, 22.0], [315.276611, 23.0], [361.033112, 22.0], [391.064514, 885.0], [391.143494, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 1008.2901 Da; putative annotation: N/A; putative formula: C53H32N22S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1349.400000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350994", "EXTRACTSCAN": "29455", "SCANS": "29455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0911010000-5b48c646b7b679a02c31"}, "peaks": [[95.012398, 47.0], [96.958504, 24.0], [97.027901, 58.0], [99.007301, 42.0], [101.023003, 697.0], [113.014801, 24.0], [113.023003, 757.0], [113.031097, 29.0], [119.025002, 28.0], [119.033501, 445.0], [119.041702, 29.0], [123.007301, 29.0], [125.023102, 481.0], [131.0336, 138.0], [139.038895, 29.0], [141.018204, 26.0], [143.033798, 185.0], [149.044205, 59.0], [161.044403, 466.0], [162.047501, 27.0], [167.033493, 28.0], [179.054993, 999.0], [180.058899, 29.0], [185.045105, 25.0], [197.043701, 22.0], [221.065903, 632.0], [245.066299, 22.0], [263.076904, 132.0], [281.088593, 41.0], [323.097809, 78.0], [341.108093, 122.0], [365.108612, 31.0], [383.118713, 599.0], [384.125793, 36.0], [407.118988, 34.0], [425.128906, 31.0], [443.140594, 39.0], [485.151489, 41.0], [503.161102, 32.0], [527.161072, 43.0], [545.171997, 427.0], [546.1745, 50.0], [707.224792, 282.0], [708.22583, 28.0], [736.874817, 26.0], [809.254578, 25.0], [869.27832, 202.0], [1031.333618, 161.0], [1193.381714, 82.0], [1313.424072, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 78.9632 Da; putative annotation: N/A; putative formula: H2NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:6_Lab_33_A5M_Neg_MS2_1_28_07_2021:scan:937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350995", "EXTRACTSCAN": "29456", "SCANS": "29456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-3890000000-1ceec86b1535bf3836ad"}, "peaks": [[63.963501, 143.0], [74.028801, 143.0], [79.693398, 143.0], [79.955002, 143.0], [79.956802, 428.0], [79.958702, 285.0], [80.054497, 143.0], [120.042999, 143.0], [121.052498, 285.0], [123.890297, 143.0], [123.983398, 143.0], [124.074303, 143.0], [124.078903, 143.0], [124.083397, 143.0], [136.075607, 143.0], [136.078003, 285.0], [136.080399, 285.0], [136.085098, 143.0], [137.048599, 143.0], [137.063004, 143.0], [144.431198, 143.0], [144.454498, 143.0], [152.069107, 143.0], [152.070297, 143.0], [153.415894, 143.0], [170.018997, 143.0], [200.000504, 143.0], [201.010498, 428.0], [201.011902, 428.0], [201.016205, 143.0], [216.021393, 143.0], [216.027405, 143.0], [216.031906, 999.0], [216.034897, 428.0], [216.037903, 285.0], [216.042404, 143.0], [216.389008, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 737.6532 Da; putative annotation: N/A; putative formula: C45H87NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "898.699000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350996", "EXTRACTSCAN": "29457", "SCANS": "29457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9801003000-84f5bc007806a92382ea"}, "peaks": [[71.012802, 599.0], [72.991997, 18.0], [73.028397, 18.0], [78.958099, 29.0], [83.012802, 21.0], [85.028603, 43.0], [87.007896, 29.0], [88.039299, 17.0], [89.023499, 999.0], [95.0131, 26.0], [96.7313, 10.0], [101.023598, 720.0], [113.023697, 298.0], [119.034401, 348.0], [131.034393, 42.0], [143.034607, 65.0], [149.045197, 34.0], [152.996002, 59.0], [161.045105, 41.0], [179.055695, 63.0], [239.238495, 48.0], [280.263702, 73.0], [281.248291, 19.0], [308.258911, 15.0], [308.295197, 34.0], [309.279388, 19.0], [335.333313, 20.0], [363.324493, 79.0], [363.366699, 50.0], [365.343201, 37.0], [381.336792, 17.0], [391.360504, 16.0], [393.373413, 57.0], [406.369202, 24.0], [409.368286, 52.0], [434.400085, 77.0], [492.347198, 11.0], [644.639771, 10.0], [672.631409, 504.0], [690.641907, 120.0], [852.687073, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,3R,4S,5R)-3-[(E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy-1,5-dihydroxy-4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxycyclohexane-1-carboxylic acid (delta mass: 176.0727 Da; putative annotation: N/A; putative formula: C5H12N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G9_RG9_01_3012:scan:218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350997", "EXTRACTSCAN": "29458", "SCANS": "29458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901000000-53da94b33e51e1dc0fa1"}, "peaks": [[83.710899, 82.0], [111.047203, 105.0], [134.036301, 98.0], [135.046494, 44.0], [161.057205, 69.0], [173.042404, 999.0], [175.039597, 76.0], [179.047501, 65.0], [193.050598, 374.0], [205.046997, 78.0], [217.042206, 37.0], [337.088287, 65.0], [355.104095, 115.0], [367.107605, 25.0], [529.134521, 62.0], [543.15448, 37.0], [669.27832, 33.0], [705.189575, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 544.3253 Da; putative annotation: N/A; putative formula: C23H45N8O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:9269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350998", "EXTRACTSCAN": "29459", "SCANS": "29459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-5987100000-8ae566ad87b1064436a9"}, "peaks": [[52.902302, 82.0], [59.012798, 204.0], [60.9655, 82.0], [71.012802, 169.0], [89.023598, 318.0], [101.0233, 240.0], [107.261497, 93.0], [107.597603, 97.0], [110.9655, 96.0], [113.023102, 118.0], [120.345299, 98.0], [125.023201, 86.0], [138.897705, 90.0], [143.033707, 117.0], [144.250305, 99.0], [149.317398, 94.0], [154.986801, 78.0], [161.0448, 101.0], [220.344894, 107.0], [235.082306, 174.0], [279.232788, 999.0], [303.505005, 113.0], [374.713715, 103.0], [397.134491, 936.0], [415.145599, 193.0], [449.7323, 109.0], [517.483521, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 571.4814 Da; putative annotation: N/A; putative formula: C33H65NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "750.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_PLANK_NEG:scan:6365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017350999", "EXTRACTSCAN": "29460", "SCANS": "29460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9635010200-5e5f0b62bfd6630d96dc"}, "peaks": [[56.726101, 138.0], [59.013901, 544.0], [59.175701, 161.0], [71.013901, 334.0], [89.024597, 527.0], [101.024101, 338.0], [119.035004, 236.0], [157.453705, 146.0], [164.831299, 158.0], [179.056198, 174.0], [181.274002, 155.0], [253.217102, 658.0], [312.255005, 999.0], [524.472778, 171.0], [536.870117, 148.0], [657.743713, 164.0], [704.533386, 538.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 95.9182 Da; putative annotation: N/A; putative formula: S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.964000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_60_22:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351000", "EXTRACTSCAN": "29461", "SCANS": "29461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-5900000000-3500b7f957772296a166"}, "peaks": [[59.012402, 653.0], [68.356003, 29.0], [71.010597, 11.0], [71.012398, 243.0], [72.9916, 14.0], [73.028, 14.0], [78.957603, 62.0], [83.012398, 43.0], [85.028198, 26.0], [89.023003, 684.0], [92.926697, 147.0], [94.923698, 109.0], [96.958801, 397.0], [97.958199, 78.0], [101.023102, 999.0], [102.955597, 143.0], [113.0233, 60.0], [119.033897, 765.0], [125.009697, 42.0], [128.891098, 600.0], [130.888306, 115.0], [131.034103, 60.0], [143.034103, 16.0], [149.0448, 112.0], [152.994995, 230.0], [155.045303, 16.0], [159.113098, 41.0], [169.030502, 15.0], [171.005707, 93.0], [173.103607, 14.0], [176.899994, 969.0], [186.928802, 150.0], [201.1241, 17.0], [209.066406, 33.0], [245.042801, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phomalone (delta mass: 17.0271 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060050:scan:4739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351001", "EXTRACTSCAN": "29462", "SCANS": "29462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0890000000-2fd266dd3cc2e2cd9608"}, "peaks": [[102.181198, 16.0], [107.142998, 26.0], [109.099701, 11.0], [127.082199, 164.0], [128.013107, 834.0], [129.091904, 35.0], [141.072906, 268.0], [142.136597, 21.0], [145.006607, 453.0], [146.024307, 62.0], [169.127502, 22.0], [191.222504, 14.0], [193.193695, 10.0], [194.162094, 13.0], [207.127808, 54.0], [208.152695, 21.0], [209.240005, 13.0], [211.158707, 10.0], [225.136703, 85.0], [226.154099, 208.0], [227.1875, 67.0], [237.113602, 26.0], [238.104401, 22.0], [243.180893, 11.0], [251.1707, 280.0], [252.101105, 999.0], [253.117599, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304975 Harmane (delta mass: 38.4229 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S061:scan:8202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351002", "EXTRACTSCAN": "29463", "SCANS": "29463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-90bdd9acab03ca47ff35"}, "peaks": [[137.026596, 80.0], [141.0168, 134.0], [163.037903, 29.0], [165.059998, 117.0], [178.0914, 349.0], [180.066895, 999.0], [181.0672, 153.0], [182.048798, 31.0], [209.054596, 131.0], [215.090302, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Naphthoxyacetic acid (delta mass: 122.0794 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:15170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351003", "EXTRACTSCAN": "29464", "SCANS": "29464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1900000000-7fc40fc713b831c67fbc"}, "peaks": [[56.912201, 26.0], [57.473, 22.0], [59.012798, 197.0], [70.620697, 23.0], [71.012901, 126.0], [75.442101, 24.0], [79.507401, 26.0], [82.933502, 26.0], [87.007797, 29.0], [89.023499, 84.0], [101.023697, 100.0], [113.023598, 212.0], [115.0756, 999.0], [119.034203, 41.0], [129.091293, 819.0], [139.075607, 151.0], [143.034393, 28.0], [157.086197, 183.0], [161.044601, 55.0], [169.086395, 33.0], [187.097702, 46.0], [211.097702, 33.0], [220.854202, 35.0], [323.259491, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 132.0944 Da; putative annotation: Thymol; LC-tDDA; CE20; putative formula: C10H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351004", "EXTRACTSCAN": "29465", "SCANS": "29465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kml-2910000000-9506a4066a7c22ea1e52"}, "peaks": [[53.282501, 694.0], [53.497898, 703.0], [106.104599, 999.0], [120.603996, 944.0], [121.917999, 940.0], [144.176102, 898.0], [168.501602, 925.0], [242.566406, 879.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 720.4069 Da; putative annotation: N/A; putative formula: C36H52N10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.479000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351005", "EXTRACTSCAN": "29466", "SCANS": "29466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5700000109-0d488ee858ad82b066d7"}, "peaks": [[71.012604, 175.0], [73.028297, 22.0], [85.028099, 48.0], [87.007401, 29.0], [87.6493, 14.0], [89.023102, 232.0], [93.685799, 16.0], [97.0065, 26.0], [98.4189, 16.0], [101.023201, 241.0], [101.507896, 17.0], [103.038902, 34.0], [113.0233, 116.0], [119.033699, 147.0], [120.421303, 13.0], [125.478203, 14.0], [131.033905, 39.0], [143.033905, 94.0], [147.775696, 17.0], [161.045197, 41.0], [163.060593, 52.0], [179.054504, 35.0], [205.071198, 80.0], [258.678497, 13.0], [351.678406, 13.0], [439.869507, 18.0], [593.372192, 18.0], [755.424072, 187.0], [901.481384, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 352.1379 Da; putative annotation: N/A; putative formula: C15H28O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085563:MWE_partly_hydrolyzed_sugars_125Dom_HCl_1_100_30:scan:3092", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351006", "EXTRACTSCAN": "29467", "SCANS": "29467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06xt-9870000000-8decba185e5256c07496"}, "peaks": [[59.011902, 240.0], [68.000504, 152.0], [71.012199, 166.0], [72.991203, 157.0], [73.027802, 264.0], [80.706299, 139.0], [83.012398, 126.0], [85.027702, 226.0], [85.275703, 111.0], [85.289803, 125.0], [94.544296, 108.0], [113.023003, 864.0], [131.0336, 242.0], [168.565796, 132.0], [173.045197, 140.0], [175.023499, 151.0], [195.976395, 127.0], [207.050201, 303.0], [242.274704, 134.0], [249.061996, 999.0], [416.816895, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 152.0841 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351007", "EXTRACTSCAN": "29468", "SCANS": "29468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9703000000-722b20f0c91e1fde8cb4"}, "peaks": [[57.033699, 128.0], [59.012798, 461.0], [69.0336, 140.0], [71.012901, 208.0], [72.992104, 406.0], [73.028603, 366.0], [75.007698, 311.0], [81.033699, 115.0], [83.012703, 102.0], [83.049301, 105.0], [85.028397, 367.0], [87.007797, 433.0], [87.044098, 119.0], [89.023102, 89.0], [95.049301, 84.0], [97.028603, 198.0], [99.044296, 183.0], [101.023697, 237.0], [107.0495, 104.0], [111.044296, 156.0], [113.024002, 124.0], [113.059303, 148.0], [115.039101, 203.0], [121.065399, 105.0], [123.044296, 164.0], [124.039299, 86.0], [125.023903, 116.0], [125.059898, 169.0], [127.039398, 208.0], [135.080994, 87.0], [137.060303, 158.0], [139.039093, 105.0], [141.054993, 159.0], [149.060898, 99.0], [151.075806, 120.0], [153.055298, 82.0], [162.838699, 98.0], [163.075806, 111.0], [169.0504, 86.0], [179.070908, 107.0], [181.049698, 105.0], [183.0672, 89.0], [213.076096, 102.0], [225.696304, 108.0], [345.15329, 85.0], [353.125702, 254.0], [371.133911, 105.0], [389.096985, 78.0], [389.14209, 999.0], [389.191101, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 603.7753 Da; putative annotation: N/A; putative formula: C19H8O3S10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.831000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_PLANK_NEG:scan:7307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351008", "EXTRACTSCAN": "29469", "SCANS": "29469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-5944000300-7d8ceeaaa15e752e5efb"}, "peaks": [[51.090801, 48.0], [59.013802, 626.0], [61.5802, 58.0], [71.013901, 372.0], [89.024498, 692.0], [101.0243, 376.0], [102.956802, 777.0], [111.161201, 64.0], [112.985397, 500.0], [113.024498, 240.0], [119.035004, 381.0], [131.035202, 59.0], [149.046097, 67.0], [155.968201, 52.0], [170.944107, 219.0], [179.056793, 150.0], [180.973907, 170.0], [238.9319, 492.0], [248.960693, 259.0], [253.2173, 282.0], [253.253799, 208.0], [261.189789, 55.0], [281.249115, 139.0], [287.089203, 66.0], [299.259186, 149.0], [306.918915, 404.0], [354.301086, 973.0], [374.906891, 69.0], [447.944305, 54.0], [584.523926, 158.0], [746.581482, 999.0], [782.543579, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 174.0512 Da; putative annotation: N/A; putative formula: C4H2N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:3128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351009", "EXTRACTSCAN": "29470", "SCANS": "29470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8709000000-78583732c5271d9fcd0d"}, "peaks": [[55.0177, 11.0], [57.034801, 143.0], [59.014301, 513.0], [71.014297, 57.0], [73.029297, 194.0], [85.0298, 21.0], [88.041199, 71.0], [89.023201, 185.0], [94.979599, 74.0], [101.023697, 463.0], [103.040497, 100.0], [111.044098, 167.0], [119.035599, 49.0], [125.022102, 42.0], [145.009995, 73.0], [147.067001, 82.0], [163.061096, 48.0], [191.061798, 104.0], [247.084305, 83.0], [337.113586, 999.0], [337.155914, 250.0], [337.18869, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of hirsutanone (delta mass: 350.0848 Da; putative annotation: N/A; putative formula: C13H18O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:10262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351010", "EXTRACTSCAN": "29471", "SCANS": "29471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9443000000-9e0d445e4bb84f7bf3b8"}, "peaks": [[50.592701, 89.0], [51.720901, 106.0], [53.800598, 83.0], [59.013, 396.0], [60.719601, 108.0], [64.061302, 100.0], [64.093803, 125.0], [71.0131, 156.0], [79.073601, 120.0], [83.049599, 999.0], [87.554298, 101.0], [89.024101, 173.0], [96.351799, 96.0], [96.500397, 104.0], [96.812202, 103.0], [100.352798, 105.0], [104.532204, 106.0], [112.985603, 167.0], [116.785797, 128.0], [121.029297, 155.0], [125.0243, 138.0], [140.032104, 134.0], [161.885605, 128.0], [164.020798, 115.0], [172.567398, 120.0], [189.091797, 202.0], [205.087097, 143.0], [217.013397, 141.0], [227.069397, 394.0], [233.045898, 184.0], [244.012604, 126.0], [247.024597, 200.0], [277.151611, 130.0], [300.999298, 161.0], [323.254211, 134.0], [327.124786, 146.0], [349.106415, 339.0], [372.35199, 141.0], [376.606201, 138.0], [527.157104, 208.0], [607.685913, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 47.9302 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-WM_n:scan:466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351011", "EXTRACTSCAN": "29472", "SCANS": "29472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-4985000000-976cce1881c5a2360f6c"}, "peaks": [[89.023499, 398.0], [90.027298, 55.0], [91.027802, 145.0], [101.023499, 166.0], [113.023499, 127.0], [119.034203, 191.0], [121.037804, 66.0], [133.343597, 48.0], [143.034393, 72.0], [161.045197, 55.0], [179.055206, 239.0], [180.058701, 82.0], [181.060303, 162.0], [215.410706, 107.0], [237.090698, 999.0], [341.110809, 57.0], [343.1138, 633.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 1505.772 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1846.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A2_BA2_01_3244:scan:275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351012", "EXTRACTSCAN": "29473", "SCANS": "29473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0711000095-25c62e1141daf85b3c43"}, "peaks": [[83.016296, 21.0], [85.027802, 15.0], [87.008301, 15.0], [89.025902, 49.0], [95.014198, 17.0], [99.011002, 14.0], [101.0243, 135.0], [111.042503, 16.0], [113.022797, 260.0], [119.0354, 128.0], [125.023804, 88.0], [131.035004, 67.0], [141.053207, 29.0], [143.0336, 61.0], [153.056503, 37.0], [159.027893, 73.0], [161.045197, 301.0], [163.063004, 20.0], [179.053696, 162.0], [203.050003, 32.0], [205.068207, 22.0], [221.066803, 60.0], [235.074097, 22.0], [245.071503, 20.0], [263.077911, 65.0], [264.080597, 23.0], [305.093994, 49.0], [323.099396, 141.0], [355.228485, 18.0], [373.242615, 18.0], [468.866211, 14.0], [533.310913, 112.0], [534.311523, 23.0], [677.373474, 30.0], [695.376709, 69.0], [737.38031, 39.0], [839.413818, 154.0], [840.413513, 45.0], [841.411072, 17.0], [857.419495, 236.0], [858.416687, 108.0], [859.450623, 18.0], [899.431824, 999.0], [900.436829, 404.0], [901.436218, 79.0], [902.425781, 17.0], [945.440002, 239.0], [946.42981, 62.0], [946.455872, 58.0], [947.426086, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEPROPIONIC ACID (delta mass: 101.0477 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-4_neg:scan:7479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351013", "EXTRACTSCAN": "29474", "SCANS": "29474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-17e82349cbf4b6f7835f"}, "peaks": [[103.054802, 78.0], [125.876999, 114.0], [142.071198, 61.0], [160.076294, 999.0], [160.843002, 743.0], [164.830505, 131.0], [188.072998, 140.0], [245.129105, 399.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 150.9065 Da; putative annotation: N/A; putative formula: H-2N3OPS2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.952000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank03_neg:scan:4485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351014", "EXTRACTSCAN": "29475", "SCANS": "29475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9800000000-5e25d4686649fb4a6f49"}, "peaks": [[51.498402, 40.0], [53.2631, 39.0], [59.013302, 375.0], [60.016701, 136.0], [66.819397, 45.0], [71.013496, 999.0], [72.016899, 542.0], [73.029099, 368.0], [73.653603, 43.0], [74.0326, 173.0], [83.013702, 63.0], [84.016998, 54.0], [85.029297, 348.0], [86.032799, 295.0], [89.024399, 55.0], [91.374001, 42.0], [94.651398, 40.0], [95.013802, 45.0], [96.017097, 66.0], [98.032997, 47.0], [99.008797, 129.0], [100.0121, 162.0], [101.024498, 453.0], [102.027702, 563.0], [104.702499, 45.0], [113.0243, 369.0], [114.027702, 555.0], [119.335297, 54.0], [120.901199, 723.0], [121.904503, 109.0], [160.033203, 111.0], [161.045593, 91.0], [162.048996, 235.0], [178.035904, 42.0], [180.104996, 46.0], [220.455093, 43.0], [312.172089, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 156.042 Da; putative annotation: N/A; putative formula: C7H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.40.HWS3_neg:scan:2735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351015", "EXTRACTSCAN": "29476", "SCANS": "29476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0920000000-6266d3def765b9a8c60f"}, "peaks": [[77.039597, 177.0], [119.033302, 92.0], [121.029404, 999.0], [133.037994, 219.0], [136.076401, 352.0], [137.080704, 129.0], [148.063599, 139.0], [232.108597, 183.0], [251.106506, 120.0], [293.125, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 164.0686 Da; putative annotation: Sorbitol - 30.0 eV; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:1456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351016", "EXTRACTSCAN": "29477", "SCANS": "29477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6890000000-681ef31f389918ce3075"}, "peaks": [[71.013199, 265.0], [71.017799, 11.0], [73.028801, 28.0], [83.0131, 14.0], [85.028702, 56.0], [87.008102, 17.0], [89.023598, 342.0], [95.013, 21.0], [101.023598, 244.0], [113.023499, 153.0], [119.034103, 126.0], [131.034103, 20.0], [135.065308, 151.0], [143.033997, 35.0], [149.044693, 13.0], [161.044601, 82.0], [173.549194, 17.0], [179.055206, 112.0], [297.117889, 999.0], [297.148895, 18.0], [298.121307, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 596.2248 Da; putative annotation: N/A; putative formula: C31H35N8O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:9300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351017", "EXTRACTSCAN": "29478", "SCANS": "29478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9704100000-b27d7cef12dec65f63bb"}, "peaks": [[52.439899, 48.0], [53.634399, 60.0], [59.013302, 649.0], [69.2379, 49.0], [70.268501, 53.0], [71.013496, 397.0], [76.487602, 72.0], [81.655403, 62.0], [85.029198, 70.0], [87.806999, 64.0], [89.0242, 908.0], [93.376701, 66.0], [101.021599, 58.0], [101.0242, 352.0], [103.596901, 56.0], [105.326599, 68.0], [111.139099, 65.0], [113.024597, 266.0], [115.804199, 65.0], [119.035004, 202.0], [122.768402, 79.0], [123.1782, 59.0], [133.045303, 65.0], [148.351196, 63.0], [150.031906, 126.0], [165.055801, 324.0], [166.059097, 87.0], [169.446594, 69.0], [195.066498, 116.0], [197.901505, 72.0], [207.571198, 76.0], [216.3741, 67.0], [233.557297, 62.0], [300.998993, 999.0], [328.688812, 69.0], [340.23941, 77.0], [443.536713, 71.0], [454.664795, 67.0], [473.018188, 81.0], [475.829407, 76.0], [573.753174, 69.0], [608.889587, 80.0], [645.422119, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 1582.8075 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1923.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_GA2_01_8450:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351018", "EXTRACTSCAN": "29479", "SCANS": "29479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1690101100-44bc248903e9a639e1a1"}, "peaks": [[71.016296, 49.0], [89.024696, 193.0], [97.030602, 52.0], [99.0103, 40.0], [101.023102, 184.0], [111.010101, 33.0], [113.023903, 252.0], [114.027802, 51.0], [119.0364, 71.0], [125.027802, 72.0], [131.034607, 191.0], [143.035599, 133.0], [161.044907, 302.0], [162.043503, 63.0], [179.054703, 255.0], [205.0345, 36.0], [205.069199, 62.0], [221.067993, 387.0], [222.073105, 50.0], [263.073303, 41.0], [305.0849, 73.0], [305.635315, 42.0], [306.082489, 43.0], [323.10199, 72.0], [441.340607, 270.0], [442.329193, 35.0], [485.148804, 34.0], [585.379517, 39.0], [603.389221, 138.0], [604.393188, 69.0], [629.161926, 40.0], [641.989014, 39.0], [747.403076, 79.0], [748.408508, 82.0], [765.42627, 39.0], [766.460327, 74.0], [795.459717, 47.0], [927.497986, 51.0], [957.502197, 69.0], [1119.567505, 58.0], [1120.575317, 98.0], [1121.561523, 42.0], [1217.542847, 56.0], [1218.511353, 36.0], [1251.582397, 39.0], [1281.613525, 999.0], [1282.616455, 425.0], [1283.619629, 278.0], [1284.615112, 41.0], [1285.64917, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 534.3075 Da; putative annotation: N/A; putative formula: C25H47N2O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:2800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351019", "EXTRACTSCAN": "29480", "SCANS": "29480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9673100000-4d953826e55a40f14a33"}, "peaks": [[56.242401, 48.0], [56.6077, 44.0], [59.012798, 213.0], [60.918098, 47.0], [61.987499, 63.0], [64.346497, 46.0], [65.0149, 57.0], [65.033997, 50.0], [66.414101, 48.0], [67.751099, 53.0], [67.772003, 56.0], [70.686897, 56.0], [71.012901, 171.0], [73.706497, 44.0], [73.770302, 49.0], [73.7938, 49.0], [74.469101, 47.0], [75.150398, 51.0], [77.1101, 56.0], [87.007698, 75.0], [89.023399, 217.0], [91.254501, 52.0], [101.023399, 291.0], [103.071503, 55.0], [109.4104, 47.0], [112.984703, 85.0], [113.023399, 115.0], [113.559799, 50.0], [118.187897, 48.0], [119.056396, 52.0], [124.719002, 50.0], [125.023201, 79.0], [134.046707, 116.0], [155.106796, 59.0], [157.904404, 47.0], [161.044907, 66.0], [235.081696, 115.0], [269.212585, 999.0], [270.21579, 176.0], [303.507599, 128.0], [320.766907, 47.0], [341.147797, 50.0], [397.135498, 359.0], [398.138306, 93.0], [415.146393, 147.0], [466.922791, 52.0], [605.844177, 49.0], [620.199524, 51.0], [623.228821, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 101.7893 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.830000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089688:DOM_Interlab_LCMS_Lab13_A5M_Neg_MS2_rep3_raw:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351020", "EXTRACTSCAN": "29481", "SCANS": "29481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9310000000-6c0e1dd8c0d5d4544498"}, "peaks": [[59.0135, 152.0], [69.034203, 48.0], [71.013496, 138.0], [72.992699, 71.0], [73.029297, 97.0], [75.0084, 94.0], [78.918602, 135.0], [79.957001, 62.0], [83.013603, 68.0], [85.029198, 101.0], [87.0084, 999.0], [87.044998, 62.0], [88.818703, 53.0], [89.024101, 107.0], [90.845398, 63.0], [92.927696, 334.0], [94.924698, 365.0], [96.960098, 62.0], [97.029099, 109.0], [97.446198, 57.0], [98.633202, 50.0], [99.008499, 98.0], [101.0242, 63.0], [108.894699, 50.0], [111.008202, 56.0], [123.044403, 72.0], [129.018707, 138.0], [136.876999, 179.0], [143.034302, 92.0], [146.097305, 57.0], [152.035004, 45.0], [159.029602, 66.0], [167.034805, 51.0], [167.254196, 59.0], [168.723297, 46.0], [173.371201, 356.0], [189.039703, 63.0], [191.082397, 63.0], [221.065704, 71.0], [227.341507, 66.0], [279.071106, 132.0], [279.108185, 312.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of epinephrine CollisionEnergy:102040 (delta mass: 246.1581 Da; putative annotation: N/A; putative formula: C11H22N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:8994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351021", "EXTRACTSCAN": "29482", "SCANS": "29482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gi-0302900000-b91b8f05e276d7881e2a"}, "peaks": [[89.029701, 28.0], [98.0271, 103.0], [116.036003, 32.0], [125.872398, 50.0], [130.086395, 281.0], [138.093002, 12.0], [168.085495, 26.0], [182.083694, 53.0], [185.170197, 40.0], [195.108902, 28.0], [229.158295, 105.0], [256.201599, 16.0], [366.151215, 19.0], [366.175507, 57.0], [366.243011, 19.0], [370.197815, 76.0], [384.214905, 233.0], [390.23291, 29.0], [390.253204, 78.0], [410.232391, 999.0], [428.172913, 103.0], [428.211914, 195.0], [428.238892, 226.0], [428.264099, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbic acid (delta mass: 44.1447 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.316000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_2-neg_2ndbatch:scan:6233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351022", "EXTRACTSCAN": "29483", "SCANS": "29483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0009000000-38a6cbacd743d556bd58"}, "peaks": [[201.075104, 12.0], [241.257202, 12.0], [293.108093, 13.0], [301.329193, 18.0], [321.334198, 999.0], [322.417786, 46.0], [323.447388, 12.0], [337.302887, 17.0], [338.134491, 17.0], [339.162903, 100.0], [340.12619, 28.0], [341.186096, 10.0], [362.109009, 10.0], [365.328613, 383.0], [366.285889, 41.0], [367.331604, 11.0], [382.430115, 31.0], [383.403107, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 66.0468 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_C11:scan:170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351023", "EXTRACTSCAN": "29484", "SCANS": "29484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9610000000-2e52fd5e6e8125798fc0"}, "peaks": [[51.429401, 62.0], [57.033699, 72.0], [59.013, 999.0], [71.013199, 98.0], [72.992302, 127.0], [73.028801, 100.0], [75.008202, 178.0], [78.532204, 76.0], [78.918297, 164.0], [83.013496, 91.0], [83.049797, 192.0], [85.0289, 184.0], [87.044701, 173.0], [88.872803, 70.0], [89.764801, 65.0], [89.981796, 74.0], [97.029099, 136.0], [97.065498, 76.0], [99.008698, 247.0], [99.0448, 150.0], [99.925499, 190.0], [111.044502, 110.0], [115.0401, 112.0], [116.928703, 282.0], [118.180496, 70.0], [128.567093, 77.0], [129.055893, 93.0], [139.076401, 294.0], [139.112793, 172.0], [141.091904, 137.0], [145.087097, 143.0], [156.960007, 229.0], [167.929901, 187.0], [183.066193, 202.0], [183.103104, 110.0], [185.082397, 142.0], [197.622299, 68.0], [210.073502, 72.0], [214.220398, 77.0], [217.070099, 74.0], [227.091705, 115.0], [245.103699, 213.0], [245.139694, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 188.0497 Da; putative annotation: N/A; putative formula: C10H9N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_7_HILICneg:scan:12328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351024", "EXTRACTSCAN": "29485", "SCANS": "29485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4520009000-8620fa0c878353d2272c"}, "peaks": [[59.014, 126.0], [71.014, 68.0], [73.029602, 20.0], [76.803802, 40.0], [85.010101, 41.0], [85.029602, 48.0], [87.009003, 12.0], [89.024597, 71.0], [95.013802, 16.0], [97.029701, 30.0], [101.024399, 86.0], [113.024498, 149.0], [115.020798, 24.0], [119.034599, 40.0], [125.024399, 49.0], [127.020699, 39.0], [143.035095, 35.0], [145.031799, 30.0], [157.031906, 41.0], [161.0457, 21.0], [169.031403, 54.0], [179.056503, 33.0], [187.041702, 43.0], [205.052795, 82.0], [221.066406, 63.0], [229.054901, 17.0], [247.063904, 42.0], [289.075287, 36.0], [331.082001, 17.0], [349.098999, 20.0], [367.106415, 10.0], [409.116699, 47.0], [511.144104, 10.0], [529.158875, 19.0], [631.189209, 54.0], [691.210815, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 196.1377 Da; putative annotation: N/A; putative formula: C12H21P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060100:scan:838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351025", "EXTRACTSCAN": "29486", "SCANS": "29486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0629000000-bb572ecec50d788be651"}, "peaks": [[95.707603, 23.0], [102.901001, 24.0], [104.796501, 25.0], [107.502899, 22.0], [112.738701, 20.0], [113.024101, 37.0], [116.0467, 20.0], [128.998795, 20.0], [131.398499, 21.0], [131.416901, 24.0], [131.4543, 42.0], [131.462799, 28.0], [131.475906, 39.0], [131.488602, 99.0], [131.494598, 97.0], [131.501404, 123.0], [131.5112, 39.0], [131.520004, 46.0], [131.523605, 20.0], [131.531204, 24.0], [131.551895, 26.0], [138.8564, 20.0], [140.090897, 20.0], [140.939804, 21.0], [161.045395, 34.0], [174.069397, 23.0], [182.619904, 21.0], [183.038101, 23.0], [187.324493, 21.0], [193.0504, 102.0], [198.706497, 32.0], [204.957901, 23.0], [205.679901, 21.0], [206.395294, 21.0], [209.117599, 23.0], [220.540695, 22.0], [227.128494, 154.0], [228.131393, 26.0], [251.715897, 20.0], [264.06601, 37.0], [279.208099, 25.0], [281.138489, 56.0], [297.996002, 21.0], [311.149597, 27.0], [329.159393, 139.0], [330.162109, 25.0], [341.102295, 98.0], [361.115509, 23.0], [371.170288, 999.0], [372.173889, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 131.9395 Da; putative annotation: N/A; putative formula: C2HN2O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.985000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351026", "EXTRACTSCAN": "29487", "SCANS": "29487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9800000000-cc8e5fc523f0fd0300e9"}, "peaks": [[59.012402, 107.0], [71.009102, 22.0], [71.012497, 976.0], [71.016502, 26.0], [71.292603, 14.0], [72.991699, 16.0], [73.027802, 204.0], [85.028397, 241.0], [87.006897, 18.0], [89.0233, 372.0], [92.661797, 19.0], [100.038803, 19.0], [101.023499, 491.0], [113.023201, 133.0], [116.070198, 34.0], [126.580101, 16.0], [131.033997, 175.0], [150.947296, 23.0], [151.024704, 999.0], [166.924805, 21.0], [203.055603, 36.0], [234.977997, 65.0], [280.23819, 38.0], [281.246399, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 672.4267 Da; putative annotation: N/A; putative formula: C38H61N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.483000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:5195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351027", "EXTRACTSCAN": "29488", "SCANS": "29488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9700004310-4cd76f9dd9331e10f7fc"}, "peaks": [[59.012402, 999.0], [59.014999, 11.0], [61.9869, 33.0], [67.269897, 24.0], [71.012398, 147.0], [73.028, 32.0], [83.012497, 106.0], [85.023201, 11.0], [85.028099, 126.0], [85.271797, 14.0], [85.276802, 16.0], [87.007401, 33.0], [89.023003, 31.0], [92.659401, 29.0], [95.012497, 39.0], [97.028099, 64.0], [99.007401, 44.0], [101.023102, 230.0], [111.0075, 55.0], [111.043602, 11.0], [113.023201, 373.0], [119.033997, 12.0], [125.0233, 148.0], [131.033905, 365.0], [143.033798, 141.0], [161.044907, 43.0], [173.044601, 75.0], [217.071106, 12.0], [275.077698, 35.0], [471.346893, 10.0], [473.366089, 178.0], [517.35553, 99.0], [569.386597, 16.0], [605.308105, 15.0], [605.408813, 698.0], [647.41803, 62.0], [671.420593, 85.0], [701.429077, 11.0], [713.430725, 67.0], [731.440308, 31.0], [749.45282, 198.0], [767.460815, 402.0], [767.601379, 13.0], [809.474182, 294.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 148.1261 Da; putative annotation: N/A; putative formula: C11H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_D11:scan:1218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351028", "EXTRACTSCAN": "29489", "SCANS": "29489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9636000000-cb5ffe464c118b584cdd"}, "peaks": [[57.033901, 214.0], [58.9669, 170.0], [59.013401, 459.0], [64.979401, 157.0], [66.224899, 156.0], [67.763603, 176.0], [71.013603, 430.0], [73.0289, 346.0], [78.735199, 209.0], [85.029404, 289.0], [99.008904, 211.0], [99.045097, 225.0], [100.976898, 169.0], [101.024597, 855.0], [113.024597, 222.0], [115.0774, 206.0], [123.508598, 194.0], [125.097801, 200.0], [129.755798, 204.0], [147.113495, 194.0], [226.086395, 217.0], [291.181305, 999.0], [311.189514, 940.0], [311.222107, 311.0], [311.297791, 815.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 704.3623 Da; putative annotation: N/A; putative formula: C48H52N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E8_623:scan:1641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351029", "EXTRACTSCAN": "29490", "SCANS": "29490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kni-9610000010-b3640fb7fa48866caa2e"}, "peaks": [[50.013, 144.0], [59.0131, 999.0], [61.496899, 156.0], [62.2677, 146.0], [71.013199, 647.0], [71.137901, 175.0], [73.028999, 181.0], [73.422997, 168.0], [89.024002, 565.0], [91.892899, 204.0], [101.0243, 570.0], [113.0242, 508.0], [114.620697, 171.0], [119.034698, 341.0], [131.034607, 197.0], [153.597, 167.0], [154.432907, 176.0], [177.266296, 159.0], [185.641403, 185.0], [221.064896, 249.0], [274.762787, 224.0], [352.869904, 269.0], [537.101074, 195.0], [833.394287, 608.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 123.04 Da; putative annotation: N/A; putative formula: CHN9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_B2:scan:692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351030", "EXTRACTSCAN": "29491", "SCANS": "29491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052g-1890000000-ac60e53d4b6486672ae5"}, "peaks": [[51.199799, 78.0], [51.963001, 66.0], [52.448299, 63.0], [58.0634, 75.0], [62.936699, 73.0], [72.507202, 78.0], [93.249603, 91.0], [109.029404, 339.0], [110.032799, 273.0], [123.045303, 91.0], [124.0485, 126.0], [125.024399, 164.0], [126.028, 141.0], [137.0242, 88.0], [138.028107, 112.0], [139.639008, 88.0], [149.024002, 106.0], [151.039093, 138.0], [152.043396, 120.0], [166.451096, 88.0], [177.229706, 80.0], [180.039703, 85.0], [188.044098, 144.0], [196.8703, 105.0], [203.066498, 105.0], [204.074997, 274.0], [205.050201, 116.0], [206.053696, 211.0], [222.737198, 89.0], [246.085403, 572.0], [290.075592, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 199.1785 Da; putative annotation: N/A; putative formula: C9H21N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351031", "EXTRACTSCAN": "29492", "SCANS": "29492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-8e03778795534f6ff058"}, "peaks": [[59.0131, 36.0], [61.987499, 13.0], [66.034302, 21.0], [71.013199, 22.0], [73.0289, 12.0], [73.301804, 11.0], [83.050102, 12.0], [85.029297, 15.0], [90.933601, 11.0], [92.043701, 45.0], [99.925903, 14.0], [101.058296, 16.0], [114.044098, 29.0], [115.028702, 12.0], [115.064598, 19.0], [116.059799, 999.0], [116.983597, 12.0], [117.063103, 42.0], [126.040604, 63.0], [130.0728, 448.0], [131.076599, 13.0], [141.373001, 11.0], [144.052994, 67.0], [152.058502, 15.0], [160.563202, 11.0], [167.0495, 15.0], [167.107895, 13.0], [168.128204, 30.0], [182.108704, 18.0], [183.002396, 19.0], [184.124405, 14.0], [194.109894, 14.0], [196.125397, 27.0], [200.4366, 11.0], [209.064804, 37.0], [211.138107, 48.0], [249.195206, 14.0], [267.271301, 11.0], [343.156189, 21.0], [343.220306, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 386.2075 Da; putative annotation: N/A; putative formula: C20H22N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351032", "EXTRACTSCAN": "29493", "SCANS": "29493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-9507230000-7b45bc5e642d2f26d3b9"}, "peaks": [[57.033501, 51.0], [59.013, 188.0], [61.9874, 57.0], [68.995003, 323.0], [71.013199, 191.0], [72.992401, 15.0], [73.028503, 12.0], [75.008102, 75.0], [83.012901, 14.0], [85.0243, 14.0], [85.028999, 337.0], [86.031898, 11.0], [87.008301, 64.0], [89.024101, 32.0], [92.080399, 12.0], [92.085403, 18.0], [95.013397, 95.0], [99.0084, 103.0], [103.003502, 36.0], [112.985603, 344.0], [113.024498, 389.0], [114.027901, 11.0], [115.003799, 14.0], [117.019203, 41.0], [129.019104, 15.0], [175.024597, 148.0], [243.012299, 13.0], [317.212189, 999.0], [318.215393, 231.0], [369.906586, 11.0], [385.201294, 105.0], [386.202789, 16.0], [413.843811, 10.0], [478.220001, 10.0], [482.290985, 11.0], [493.245392, 267.0], [494.247314, 67.0], [561.231323, 561.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 312.23 Da; putative annotation: N/A; putative formula: C18H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:5022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351033", "EXTRACTSCAN": "29494", "SCANS": "29494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009i-9223300000-d5ab8a430cf9b58f0525"}, "peaks": [[54.242001, 115.0], [57.033199, 132.0], [57.053699, 97.0], [59.012501, 248.0], [69.033096, 137.0], [70.050903, 115.0], [71.012497, 251.0], [71.049004, 149.0], [75.007301, 358.0], [81.033302, 127.0], [83.049004, 118.0], [85.028099, 185.0], [87.0075, 208.0], [90.956802, 114.0], [92.619698, 105.0], [97.064499, 154.0], [103.039101, 102.0], [113.022903, 191.0], [171.101303, 446.0], [209.117493, 263.0], [225.114395, 115.0], [291.197601, 132.0], [293.212494, 186.0], [303.099213, 114.0], [327.217102, 445.0], [329.235901, 163.0], [333.206207, 135.0], [371.186798, 141.0], [395.187592, 161.0], [489.280304, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 57.8919 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_C18neg:scan:12570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351034", "EXTRACTSCAN": "29495", "SCANS": "29495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014m-6911000000-30c15b3a4772fe5384f3"}, "peaks": [[50.995098, 62.0], [52.7006, 66.0], [54.104698, 70.0], [61.987099, 79.0], [69.864403, 79.0], [74.015503, 79.0], [74.903603, 81.0], [78.957802, 92.0], [82.953201, 85.0], [91.804199, 83.0], [92.926697, 247.0], [94.923798, 211.0], [94.9795, 145.0], [96.9589, 106.0], [99.9245, 688.0], [100.932297, 241.0], [102.947998, 104.0], [102.955704, 152.0], [115.919403, 320.0], [116.9272, 999.0], [119.946198, 116.0], [136.909103, 100.0], [146.9375, 153.0], [177.901703, 103.0], [196.868607, 383.0], [197.0289, 91.0], [198.863297, 155.0], [206.897003, 131.0], [238.834793, 296.0], [247.189606, 85.0], [303.442291, 88.0], [391.234589, 231.0], [393.233093, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 456.2888 Da; putative annotation: N/A; putative formula: C29H36N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351035", "EXTRACTSCAN": "29496", "SCANS": "29496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-6400192000-37fef1ecfde16971de1a"}, "peaks": [[55.791901, 45.0], [56.675598, 49.0], [57.021999, 44.0], [59.012402, 208.0], [67.490501, 43.0], [71.012497, 293.0], [73.028099, 88.0], [79.415497, 54.0], [79.641098, 43.0], [85.028099, 62.0], [87.007301, 107.0], [89.023003, 182.0], [99.008202, 82.0], [101.017403, 47.0], [101.022903, 299.0], [107.330704, 48.0], [113.023003, 221.0], [119.033897, 120.0], [145.027405, 45.0], [161.045105, 118.0], [179.053894, 47.0], [409.276611, 373.0], [568.916016, 57.0], [571.327515, 999.0], [589.339172, 785.0], [635.344788, 581.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 608.3944 Da; putative annotation: N/A; putative formula: C28H52N10O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:1184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351036", "EXTRACTSCAN": "29497", "SCANS": "29497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9501000500-04ac7f1388eceb69cb00"}, "peaks": [[55.247299, 119.0], [59.012402, 286.0], [71.012497, 284.0], [78.449699, 145.0], [89.023201, 455.0], [97.006203, 257.0], [101.023201, 481.0], [119.033699, 228.0], [136.883499, 125.0], [161.044601, 195.0], [305.143494, 124.0], [319.8255, 117.0], [741.443604, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 134.9077 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.047000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Pre:scan:9138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351037", "EXTRACTSCAN": "29498", "SCANS": "29498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-1913100000-76433a63613b022a6613"}, "peaks": [[51.032902, 62.0], [57.033901, 80.0], [59.013199, 77.0], [60.7113, 68.0], [89.024101, 104.0], [101.374702, 85.0], [109.029099, 106.0], [112.985603, 107.0], [121.029602, 143.0], [123.008698, 103.0], [125.024399, 198.0], [134.3134, 79.0], [137.060501, 79.0], [149.060501, 76.0], [163.076004, 104.0], [165.055695, 319.0], [169.014099, 999.0], [179.071396, 394.0], [189.577103, 67.0], [201.053696, 97.0], [204.496506, 87.0], [214.2229, 73.0], [247.997498, 85.0], [289.962189, 87.0], [300.027191, 149.0], [301.035187, 94.0], [311.128998, 106.0], [312.133209, 94.0], [313.134308, 149.0], [329.139496, 130.0], [331.155609, 96.0], [351.121704, 372.0], [406.808899, 83.0], [450.214203, 88.0], [463.197388, 361.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 454.1275 Da; putative annotation: N/A; putative formula: C18H34N2OS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "633.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351038", "EXTRACTSCAN": "29499", "SCANS": "29499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-4920005000-aead79efe4a12c056229"}, "peaks": [[52.671902, 13.0], [59.012699, 71.0], [70.353302, 25.0], [70.3573, 17.0], [71.012901, 115.0], [73.028503, 39.0], [75.007599, 36.0], [85.028397, 45.0], [87.007797, 272.0], [89.023499, 119.0], [97.028198, 16.0], [99.007202, 14.0], [101.023399, 110.0], [105.018303, 224.0], [112.914299, 12.0], [113.0233, 108.0], [119.033897, 26.0], [128.034302, 517.0], [129.0186, 123.0], [129.037598, 78.0], [131.033997, 74.0], [143.034103, 28.0], [149.044296, 24.0], [159.029495, 15.0], [161.045105, 114.0], [162.048294, 16.0], [179.055405, 87.0], [180.059692, 15.0], [193.070694, 21.0], [200.056503, 36.0], [219.051407, 80.0], [221.066696, 55.0], [231.097702, 20.0], [237.062302, 13.0], [260.145508, 13.0], [263.078094, 66.0], [290.088989, 67.0], [291.092194, 35.0], [307.101501, 13.0], [345.143005, 19.0], [351.092804, 21.0], [371.291901, 14.0], [383.120514, 41.0], [384.122406, 15.0], [395.121613, 21.0], [467.14151, 19.0], [483.137299, 19.0], [501.149506, 63.0], [603.180176, 44.0], [633.188904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 42.9579 Da; putative annotation: N/A; putative formula: C21H32N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201908_SW_4567_neg:scan:3570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351039", "EXTRACTSCAN": "29500", "SCANS": "29500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-0930000000-90d0889ec290cb0abc8a"}, "peaks": [[57.034, 20.0], [65.379402, 16.0], [66.169601, 16.0], [69.129501, 17.0], [78.985703, 20.0], [80.964996, 61.0], [88.9189, 16.0], [93.0345, 39.0], [93.0709, 16.0], [104.803398, 16.0], [112.761803, 18.0], [118.993103, 94.0], [119.050201, 277.0], [135.045105, 999.0], [137.060806, 19.0], [145.065598, 21.0], [147.045502, 37.0], [159.210205, 20.0], [162.982803, 338.0], [163.023102, 94.0], [163.0401, 478.0], [163.076202, 111.0], [163.095795, 21.0], [163.112793, 22.0], [164.071701, 170.0], [165.067001, 24.0], [179.035202, 26.0], [189.055695, 29.0], [189.0923, 19.0], [192.006104, 31.0], [206.972397, 49.0], [207.012207, 52.0], [207.029999, 612.0], [207.066498, 225.0], [207.077393, 31.0], [207.102707, 72.0], [207.113098, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 1172.6697 Da; putative annotation: N/A; putative formula: C57H92N10O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1351.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:12860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351040", "EXTRACTSCAN": "29501", "SCANS": "29501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-9642000000-90b69fad4194109d9d60"}, "peaks": [[50.118801, 108.0], [57.239201, 98.0], [57.853901, 103.0], [58.319401, 96.0], [59.0131, 321.0], [59.916801, 100.0], [60.867802, 103.0], [61.291599, 100.0], [62.148701, 108.0], [68.1791, 102.0], [71.013199, 325.0], [75.1726, 101.0], [75.472298, 119.0], [82.461998, 112.0], [87.008301, 194.0], [87.354202, 115.0], [89.024002, 544.0], [90.900497, 118.0], [99.438499, 118.0], [101.0243, 460.0], [103.389297, 102.0], [106.108803, 97.0], [106.902901, 103.0], [109.331001, 114.0], [112.985703, 139.0], [113.024597, 252.0], [125.024696, 164.0], [150.276398, 124.0], [161.0457, 112.0], [165.863998, 146.0], [175.759003, 124.0], [182.322403, 131.0], [206.890594, 139.0], [224.900497, 124.0], [269.052612, 128.0], [277.217285, 999.0], [295.337189, 115.0], [331.57431, 132.0], [367.803711, 160.0], [397.135406, 589.0], [404.749603, 148.0], [415.146515, 161.0], [525.396484, 133.0], [531.328979, 138.0], [606.089417, 140.0], [655.371216, 115.0], [732.510681, 166.0], [939.710876, 179.0], [1006.707886, 168.0], [1155.98645, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 280.1251 Da; putative annotation: N/A; putative formula: C22H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:8054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351041", "EXTRACTSCAN": "29502", "SCANS": "29502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-6595000000-95d59d7763defc8c6b13"}, "peaks": [[54.116901, 43.0], [59.012299, 701.0], [61.962502, 52.0], [67.340797, 47.0], [67.575798, 43.0], [71.012299, 270.0], [72.991501, 52.0], [74.333702, 55.0], [78.957397, 188.0], [80.935501, 45.0], [85.028297, 77.0], [88.635498, 52.0], [89.022697, 249.0], [96.967697, 52.0], [100.898399, 55.0], [101.0224, 252.0], [113.023201, 282.0], [115.038399, 114.0], [119.033401, 147.0], [121.027802, 190.0], [141.015106, 132.0], [145.097, 81.0], [171.099899, 62.0], [174.989594, 60.0], [179.600998, 52.0], [181.121506, 254.0], [203.1026, 58.0], [210.848999, 52.0], [217.001099, 298.0], [220.497894, 179.0], [221.078003, 77.0], [221.114105, 538.0], [241.071793, 154.0], [255.680206, 50.0], [263.124786, 702.0], [265.103485, 98.0], [275.123199, 112.0], [279.015594, 456.0], [279.119507, 78.0], [361.183899, 648.0], [361.230011, 74.0], [383.164703, 999.0], [427.155609, 91.0], [443.187195, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-5-carboxamide (delta mass: 86.0586 Da; putative annotation: N/A; putative formula: C2H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-06302018-3:scan:397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351042", "EXTRACTSCAN": "29503", "SCANS": "29503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0930000000-4201e1e52f85e9191951"}, "peaks": [[68.047501, 139.0], [84.939003, 139.0], [86.057602, 139.0], [102.054604, 139.0], [103.063904, 139.0], [115.096199, 139.0], [115.711998, 139.0], [115.833504, 139.0], [116.070602, 999.0], [121.098801, 139.0], [128.0401, 278.0], [128.968307, 139.0], [132.782806, 139.0], [137.989502, 139.0], [141.107895, 139.0], [144.877396, 139.0], [154.070297, 139.0], [155.947296, 139.0], [156.6409, 139.0], [156.852997, 139.0], [157.033401, 139.0], [158.133896, 139.0], [160.305298, 139.0], [160.6147, 139.0], [162.943497, 139.0], [165.098495, 139.0], [183.114197, 278.0], [183.967194, 139.0], [200.980499, 139.0], [201.120605, 569.0], [201.860001, 139.0], [202.114807, 139.0], [204.889893, 139.0], [227.107101, 278.0], [228.103806, 139.0], [245.112396, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 290.1544 Da; putative annotation: N/A; putative formula: C16H23N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:3425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351043", "EXTRACTSCAN": "29504", "SCANS": "29504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9610300000-14e1d629f7963fca0f47"}, "peaks": [[57.033501, 222.0], [59.012798, 401.0], [69.033501, 123.0], [71.012802, 222.0], [72.992104, 384.0], [73.028397, 999.0], [75.007797, 167.0], [78.917999, 133.0], [79.9562, 141.0], [80.916, 136.0], [80.964302, 285.0], [83.049202, 129.0], [85.028503, 233.0], [87.007797, 342.0], [87.044197, 195.0], [95.049202, 142.0], [99.007698, 248.0], [99.043999, 209.0], [101.023499, 179.0], [109.065102, 140.0], [111.007797, 169.0], [113.023499, 288.0], [113.059898, 135.0], [115.0392, 190.0], [123.044197, 135.0], [125.0233, 256.0], [126.904099, 194.0], [127.039497, 165.0], [137.060104, 209.0], [139.039398, 138.0], [151.075806, 155.0], [153.091705, 152.0], [157.049805, 121.0], [161.059601, 136.0], [165.091904, 134.0], [167.070801, 138.0], [179.071198, 136.0], [205.123199, 145.0], [247.133102, 129.0], [287.164795, 123.0], [289.145508, 139.0], [407.205688, 131.0], [481.174194, 198.0], [481.209595, 128.0], [481.244904, 166.0], [482.173889, 156.0], [482.210388, 301.0], [483.150513, 150.0], [483.1875, 502.0], [483.224792, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mono(2-ethylhexyl) adipate (delta mass: 81.0581 Da; putative annotation: N/A; putative formula: C5H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A2_swab_blank_swab_blank_170406041811:scan:2855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351044", "EXTRACTSCAN": "29505", "SCANS": "29505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-5950000000-b52cecfb149d023cc11e"}, "peaks": [[59.013199, 16.0], [71.0131, 13.0], [80.049896, 86.0], [81.033897, 603.0], [88.039703, 25.0], [92.995796, 23.0], [94.995003, 11.0], [96.959702, 15.0], [116.995697, 22.0], [125.024399, 259.0], [127.112, 21.0], [129.128494, 16.0], [154.992294, 23.0], [164.107697, 999.0], [166.590195, 10.0], [166.992798, 16.0], [182.987, 11.0], [185.003998, 10.0], [190.993393, 11.0], [202.992493, 19.0], [204.990402, 21.0], [208.098495, 448.0], [211.170593, 13.0], [228.990097, 14.0], [232.985794, 41.0], [250.994904, 47.0], [254.987198, 44.0], [270.212402, 16.0], [278.984589, 103.0], [290.9841, 23.0], [298.994385, 94.0], [320.227112, 13.0], [338.237915, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 200.1046 Da; putative annotation: N/A; putative formula: C10H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:3483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351045", "EXTRACTSCAN": "29506", "SCANS": "29506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9210000000-be0b7a0e492364126aec"}, "peaks": [[51.568699, 57.0], [52.400398, 63.0], [55.018398, 86.0], [55.104698, 64.0], [55.951099, 59.0], [57.033901, 999.0], [58.230999, 60.0], [59.013199, 665.0], [60.710098, 75.0], [71.013298, 319.0], [75.008202, 161.0], [77.026802, 62.0], [85.029099, 184.0], [89.0242, 141.0], [94.612999, 74.0], [99.045197, 485.0], [101.0242, 434.0], [113.024902, 98.0], [125.024498, 236.0], [127.417397, 83.0], [168.855392, 81.0], [186.846207, 93.0], [209.058304, 82.0], [265.128387, 327.0], [409.171906, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cotarnine Chloride (delta mass: 98.2015 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:Blank4-1:scan:4309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351046", "EXTRACTSCAN": "29507", "SCANS": "29507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9840000000-7cbd7934bdb278d57cf1"}, "peaks": [[52.7183, 111.0], [52.747501, 113.0], [53.388302, 110.0], [57.015099, 124.0], [64.973198, 124.0], [67.392403, 120.0], [71.386398, 124.0], [84.456001, 136.0], [85.781303, 115.0], [87.904198, 123.0], [92.9282, 999.0], [94.925102, 991.0], [96.922302, 328.0], [102.956703, 146.0], [104.954102, 246.0], [108.910202, 120.0], [115.209396, 123.0], [128.166595, 120.0], [135.390106, 104.0], [139.363297, 111.0], [146.361603, 121.0], [150.966003, 128.0], [153.504807, 128.0], [156.552795, 121.0], [158.233398, 113.0], [160.791901, 138.0], [162.940903, 123.0], [173.175903, 118.0], [173.7099, 129.0], [174.029907, 161.0], [175.239594, 132.0], [176.009796, 455.0], [176.027405, 169.0], [195.478607, 141.0], [200.841599, 123.0], [201.4879, 119.0], [210.842499, 129.0], [211.269196, 925.0], [216.661102, 132.0], [298.859497, 140.0], [330.646698, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 55.4494 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090242:181203-Neg-Swath-Urine-Adult-1:scan:4425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351047", "EXTRACTSCAN": "29508", "SCANS": "29508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0920000000-e0c6d41a3c80ff7085ac"}, "peaks": [[59.0135, 29.0], [79.956596, 19.0], [108.0457, 50.0], [114.000801, 13.0], [117.057198, 36.0], [118.057404, 14.0], [119.0177, 82.0], [121.028801, 22.0], [122.036903, 48.0], [122.653603, 22.0], [123.044899, 999.0], [124.047501, 109.0], [125.023903, 53.0], [128.034302, 67.0], [128.995605, 13.0], [130.086395, 17.0], [132.065598, 13.0], [137.026398, 15.0], [139.035599, 13.0], [142.033905, 57.0], [143.036804, 19.0], [151.041107, 91.0], [152.034302, 163.0], [153.033401, 37.0], [162.022797, 93.0], [163.023499, 12.0], [167.034805, 203.0], [168.038803, 23.0], [169.087402, 34.0], [173.011002, 19.0], [174.993896, 12.0], [182.093002, 16.0], [186.019699, 43.0], [187.098602, 35.0], [197.044296, 16.0], [198.077499, 21.0], [201.023193, 24.0], [201.994507, 161.0], [203.001907, 272.0], [204.002808, 31.0], [204.086304, 18.0], [204.982498, 69.0], [205.079895, 12.0], [210.079498, 35.0], [212.076202, 90.0], [213.077103, 34.0], [216.087708, 16.0], [217.001907, 29.0], [219.1763, 14.0], [222.992004, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 384.3396 Da; putative annotation: N/A; putative formula: C27H44O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096925_n:scan:2301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351048", "EXTRACTSCAN": "29509", "SCANS": "29509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9310050000-2057abdbbbbfc7ce7290"}, "peaks": [[50.901402, 38.0], [54.2994, 42.0], [56.817001, 42.0], [56.9076, 35.0], [57.033001, 87.0], [59.012299, 129.0], [69.314301, 49.0], [71.012299, 150.0], [72.991501, 226.0], [75.007202, 370.0], [81.602402, 43.0], [85.027901, 435.0], [87.007202, 61.0], [89.022903, 54.0], [95.486603, 40.0], [96.958504, 140.0], [103.002098, 69.0], [113.023102, 317.0], [121.028099, 66.0], [131.034103, 55.0], [132.669693, 43.0], [152.994995, 51.0], [174.954605, 63.0], [189.188797, 49.0], [193.035004, 92.0], [276.357513, 51.0], [281.248688, 204.0], [397.313599, 51.0], [401.713715, 47.0], [509.283813, 80.0], [577.252502, 66.0], [577.267029, 73.0], [577.373718, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 646.3807 Da; putative annotation: N/A; putative formula: C39H54N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "987.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_HEG14_Pl.la._SPIL3_1-A,8_01_18239:scan:761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351049", "EXTRACTSCAN": "29510", "SCANS": "29510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0591000000-a6b9cc0b3e65ab04168e"}, "peaks": [[101.022102, 19.0], [113.0224, 41.0], [119.034302, 17.0], [125.024498, 21.0], [131.037292, 19.0], [143.036301, 97.0], [149.051102, 14.0], [161.0448, 109.0], [179.054306, 452.0], [180.057495, 29.0], [221.0672, 999.0], [222.070908, 107.0], [223.0728, 20.0], [233.069702, 37.0], [245.067703, 34.0], [263.077209, 48.0], [264.085907, 14.0], [281.088806, 27.0], [305.088409, 27.0], [311.097992, 13.0], [323.099091, 55.0], [341.109802, 55.0], [457.334015, 39.0], [547.24823, 20.0], [619.3927, 33.0], [620.401794, 19.0], [781.448608, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 470.3759 Da; putative annotation: N/A; putative formula: C31H50O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.437000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B9_Apple_Apple1:scan:3970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351050", "EXTRACTSCAN": "29511", "SCANS": "29511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9111000000-4192fdccaa79a167ce88"}, "peaks": [[59.013, 696.0], [66.321198, 120.0], [71.012901, 294.0], [89.024002, 602.0], [89.067802, 123.0], [89.4189, 136.0], [97.194504, 139.0], [98.000801, 999.0], [99.009102, 830.0], [105.713898, 145.0], [115.9356, 162.0], [119.034599, 159.0], [151.061798, 139.0], [299.204498, 504.0], [399.217712, 774.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 87.9152 Da; putative annotation: N/A; putative formula: CH-1O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.951000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048153TP36_1Philic_P3A10_01_14242:scan:9251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351051", "EXTRACTSCAN": "29512", "SCANS": "29512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2900000000-02131c96aab003c16917"}, "peaks": [[20.303499, 21.0], [21.0502, 21.0], [44.252899, 21.0], [47.4916, 21.0], [53.7822, 21.0], [57.432999, 19.0], [57.812099, 19.0], [57.945499, 19.0], [64.5672, 21.0], [67.217697, 19.0], [75.010597, 100.0], [76.970299, 141.0], [77.085197, 28.0], [77.312302, 21.0], [77.459999, 45.0], [77.499397, 23.0], [77.968498, 81.0], [78.030998, 19.0], [90.9226, 21.0], [98.107597, 21.0], [103.935303, 21.0], [110.033798, 168.0], [110.834503, 38.0], [122.906799, 21.0], [134.978104, 109.0], [135.059296, 107.0], [154.947296, 999.0], [154.985107, 30.0], [155.073196, 81.0], [155.0961, 68.0], [155.157303, 21.0], [155.243393, 62.0], [155.348495, 75.0], [155.766006, 38.0], [156.9478, 132.0], [158.914307, 21.0], [159.732193, 23.0], [161.892899, 94.0], [162.899399, 170.0], [173.956406, 100.0], [178.895798, 166.0], [179.900101, 28.0], [180.456802, 21.0], [180.899307, 64.0], [183.013901, 119.0], [191.926407, 21.0], [197.030594, 62.0], [197.084, 164.0], [197.101898, 21.0], [197.537399, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 10.0313 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "228.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:B2_neg_1:scan:191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351052", "EXTRACTSCAN": "29513", "SCANS": "29513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0930000000-df27a4a42c8b0f7b008e"}, "peaks": [[66.534798, 40.0], [69.432404, 43.0], [132.980896, 63.0], [138.964294, 429.0], [154.959396, 196.0], [166.958801, 95.0], [182.9543, 999.0], [182.970703, 59.0], [192.974197, 43.0], [210.949493, 170.0], [210.985199, 71.0], [218.919693, 180.0], [218.945297, 92.0], [228.960098, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 67.0039 Da; putative annotation: N/A; putative formula: C3HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F10_ms2_neg:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351053", "EXTRACTSCAN": "29514", "SCANS": "29514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-1868f1c7b9a6790c8923"}, "peaks": [[78.959297, 16.0], [80.965401, 11.0], [80.994003, 16.0], [124.983597, 15.0], [126.036903, 12.0], [135.030807, 34.0], [136.035507, 11.0], [139.044098, 65.0], [140.047607, 199.0], [140.057693, 11.0], [142.063004, 51.0], [168.042892, 57.0], [169.0457, 142.0], [170.045197, 37.0], [184.065308, 51.0], [185.068893, 347.0], [186.072296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 166.0899 Da; putative annotation: N/A; putative formula: C12H10N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_77RM_BESC-866-Corv-RM_3_Rg80to1200-CE205060-root-S1_Run1019:scan:1129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351054", "EXTRACTSCAN": "29515", "SCANS": "29515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-5120900000-6d8017879324b1316e83"}, "peaks": [[71.013702, 19.0], [79.957397, 13.0], [89.024399, 19.0], [96.960098, 597.0], [96.9655, 13.0], [101.024399, 21.0], [122.975998, 11.0], [138.970703, 46.0], [150.970703, 21.0], [165.092194, 36.0], [173.4991, 24.0], [180.981201, 14.0], [198.992004, 29.0], [202.078796, 125.0], [202.095993, 23.0], [202.100494, 16.0], [241.002502, 68.0], [381.123413, 11.0], [425.042206, 14.0], [425.11261, 999.0], [425.138885, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 766.4147 Da; putative annotation: N/A; putative formula: C54H50N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "945.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_13RF4435_NEG:scan:938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351055", "EXTRACTSCAN": "29516", "SCANS": "29516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3500000290-3a231d3e64a2554d3981"}, "peaks": [[71.012497, 112.0], [73.028198, 25.0], [83.012497, 13.0], [85.028, 28.0], [89.023102, 174.0], [97.005501, 12.0], [101.023201, 201.0], [103.038498, 26.0], [113.023201, 102.0], [119.033699, 91.0], [131.0336, 16.0], [143.033905, 78.0], [161.044601, 59.0], [163.060104, 53.0], [179.055405, 23.0], [205.070999, 40.0], [247.081497, 17.0], [591.353882, 19.0], [737.412903, 228.0], [753.409485, 24.0], [899.465515, 999.0], [945.470825, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 773.4379 Da; putative annotation: N/A; putative formula: C52H59N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "954.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351056", "EXTRACTSCAN": "29517", "SCANS": "29517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3700000109-ec541691b1400e5894e6"}, "peaks": [[71.012703, 121.0], [72.991798, 15.0], [73.028297, 24.0], [83.012497, 14.0], [85.028198, 34.0], [87.0075, 18.0], [89.023201, 194.0], [97.028397, 12.0], [99.007797, 11.0], [101.023399, 218.0], [103.038902, 55.0], [113.0233, 91.0], [119.033997, 132.0], [125.023399, 18.0], [127.038696, 14.0], [131.034103, 30.0], [143.034195, 84.0], [145.049606, 12.0], [161.044998, 35.0], [163.060501, 89.0], [179.055405, 31.0], [205.071503, 74.0], [247.082108, 15.0], [289.091797, 14.0], [762.44751, 133.0], [908.503113, 999.0], [954.510498, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 322.1275 Da; putative annotation: N/A; putative formula: C24H19O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep2:scan:283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351057", "EXTRACTSCAN": "29518", "SCANS": "29518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9601050000-7f72c5547557c89bce06"}, "peaks": [[50.171799, 82.0], [55.029301, 91.0], [59.013, 226.0], [65.306198, 91.0], [69.162903, 94.0], [71.0131, 187.0], [72.992104, 135.0], [73.422897, 79.0], [75.008003, 154.0], [75.572197, 79.0], [78.958397, 116.0], [85.028503, 194.0], [87.008102, 179.0], [89.023399, 193.0], [96.959602, 242.0], [99.008102, 161.0], [101.023598, 211.0], [113.023499, 467.0], [115.164001, 86.0], [119.659302, 84.0], [128.034805, 229.0], [136.753204, 98.0], [153.597107, 90.0], [159.304993, 97.0], [159.416199, 90.0], [179.861603, 93.0], [181.893402, 87.0], [224.745804, 134.0], [303.362, 255.0], [339.128998, 160.0], [345.000397, 92.0], [450.313293, 98.0], [473.832489, 126.0], [515.095886, 201.0], [515.160889, 999.0], [515.202698, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 475.9545 Da; putative annotation: N/A; putative formula: C9H11N4O13P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351058", "EXTRACTSCAN": "29519", "SCANS": "29519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-4910000000-adfafd5c02620a08a07c"}, "peaks": [[59.012798, 163.0], [71.012901, 427.0], [73.028603, 145.0], [83.014099, 113.0], [85.028702, 258.0], [87.007599, 79.0], [89.0242, 776.0], [93.035103, 172.0], [96.959503, 84.0], [99.009102, 89.0], [99.044098, 135.0], [101.0243, 999.0], [103.004402, 72.0], [108.0215, 62.0], [109.027702, 125.0], [113.023903, 355.0], [119.032898, 159.0], [119.049896, 139.0], [123.044502, 98.0], [125.023102, 219.0], [135.040207, 118.0], [135.049103, 136.0], [137.023605, 180.0], [145.029099, 241.0], [147.045105, 107.0], [149.044296, 67.0], [151.003494, 160.0], [160.018005, 81.0], [161.023499, 190.0], [161.041, 120.0], [161.049805, 134.0], [161.132507, 60.0], [165.057205, 95.0], [167.035294, 257.0], [173.046097, 133.0], [175.035797, 67.0], [175.046402, 78.0], [179.036407, 196.0], [179.060196, 66.0], [191.054199, 237.0], [193.050293, 75.0], [195.065399, 135.0], [205.123795, 91.0], [249.115097, 68.0], [255.031097, 116.0], [263.150787, 172.0], [271.027405, 91.0], [273.07489, 77.0], [300.030304, 177.0], [301.036194, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 726.1353 Da; putative annotation: N/A; putative formula: C48H27N2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "887.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:8398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351059", "EXTRACTSCAN": "29520", "SCANS": "29520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-8619200100-4b58f82578b413fda1c6"}, "peaks": [[62.419498, 19.0], [64.772202, 19.0], [65.766197, 17.0], [68.776299, 20.0], [69.034698, 35.0], [71.014, 393.0], [72.992996, 33.0], [73.029503, 64.0], [83.013901, 58.0], [83.066902, 18.0], [85.029503, 95.0], [87.008904, 41.0], [89.024498, 145.0], [97.029503, 81.0], [101.024498, 268.0], [113.0243, 100.0], [119.035599, 33.0], [125.024498, 52.0], [142.395798, 18.0], [161.0457, 170.0], [164.631195, 21.0], [179.050598, 134.0], [216.7854, 24.0], [221.047104, 110.0], [263.0383, 42.0], [281.0495, 27.0], [304.826599, 23.0], [323.053894, 40.0], [341.065002, 28.0], [383.008392, 25.0], [383.066315, 999.0], [383.123901, 25.0], [485.081787, 340.0], [545.091125, 29.0], [587.101074, 54.0], [605.112427, 31.0], [707.135803, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 330.0012 Da; putative annotation: N/A; putative formula: C15H6O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:7606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351060", "EXTRACTSCAN": "29521", "SCANS": "29521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3911000000-ef6ec06035649de25bbe"}, "peaks": [[52.0797, 43.0], [53.537899, 37.0], [56.263199, 40.0], [58.5811, 38.0], [59.0131, 117.0], [71.013298, 152.0], [72.9925, 52.0], [73.056999, 41.0], [82.750603, 43.0], [83.1343, 41.0], [85.029099, 69.0], [88.929604, 37.0], [89.024101, 208.0], [99.008698, 51.0], [101.0242, 210.0], [109.029404, 54.0], [113.024399, 108.0], [121.029297, 108.0], [123.008797, 98.0], [125.0243, 430.0], [131.035004, 132.0], [135.045303, 140.0], [137.829407, 40.0], [159.045593, 70.0], [161.023407, 42.0], [161.045593, 81.0], [161.060501, 45.0], [162.064499, 45.0], [164.596695, 42.0], [165.055695, 85.0], [169.014008, 999.0], [173.045395, 54.0], [201.019104, 59.0], [231.029999, 58.0], [249.960495, 45.0], [252.070206, 47.0], [258.016602, 43.0], [275.019897, 90.0], [286.982513, 47.0], [287.362793, 48.0], [300.998413, 160.0], [316.948486, 54.0], [331.176514, 83.0], [345.454987, 52.0], [347.004913, 54.0], [389.014709, 50.0], [408.343414, 55.0], [444.958496, 50.0], [449.035889, 89.0], [509.055603, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 218.1517 Da; putative annotation: N/A; putative formula: C11H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Final:scan:7709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351061", "EXTRACTSCAN": "29522", "SCANS": "29522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-7906000000-868f4e24935f74da199f"}, "peaks": [[52.269402, 68.0], [54.305, 81.0], [59.0131, 309.0], [61.612801, 83.0], [71.013298, 192.0], [71.399597, 89.0], [72.176201, 74.0], [73.029099, 110.0], [73.491997, 79.0], [74.777901, 77.0], [81.622902, 82.0], [84.056999, 71.0], [85.029099, 169.0], [89.024101, 275.0], [91.383598, 102.0], [91.913399, 95.0], [100.005302, 85.0], [101.0242, 247.0], [101.523697, 99.0], [102.409103, 96.0], [113.0243, 168.0], [119.035103, 99.0], [123.008698, 143.0], [125.0243, 301.0], [161.045593, 182.0], [167.034805, 110.0], [169.014099, 712.0], [174.424393, 88.0], [191.056198, 171.0], [287.030396, 101.0], [299.983398, 96.0], [301.02771, 151.0], [304.411591, 99.0], [307.027496, 315.0], [333.587189, 108.0], [351.202393, 999.0], [352.205811, 108.0], [360.102814, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 752.436 Da; putative annotation: N/A; putative formula: C41H60N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:12988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351062", "EXTRACTSCAN": "29523", "SCANS": "29523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5921000000-21c438a98b71aad1384c"}, "peaks": [[51.372601, 58.0], [53.443501, 57.0], [55.7729, 64.0], [58.2831, 64.0], [59.012901, 266.0], [59.166, 67.0], [60.402802, 66.0], [61.9874, 102.0], [63.917999, 58.0], [71.0131, 315.0], [85.089104, 77.0], [89.023804, 425.0], [96.428596, 78.0], [101.024101, 302.0], [106.357399, 64.0], [112.985802, 86.0], [113.0242, 115.0], [115.780502, 70.0], [117.944801, 62.0], [130.6577, 67.0], [130.750595, 63.0], [131.034698, 81.0], [155.694, 77.0], [165.128204, 253.0], [174.702103, 74.0], [178.556595, 78.0], [181.825195, 76.0], [183.138794, 999.0], [184.142197, 188.0], [185.0466, 89.0], [202.536606, 89.0], [227.128693, 176.0], [293.212494, 320.0], [294.213501, 76.0], [305.885193, 69.0], [345.760895, 72.0], [346.557587, 75.0], [365.591187, 78.0], [377.812286, 87.0], [424.910797, 98.0], [819.316772, 93.0], [844.063171, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 83.529 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.691000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4091", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351063", "EXTRACTSCAN": "29524", "SCANS": "29524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0802090000-9a2f7d4e6312a39f7812"}, "peaks": [[101.026299, 109.0], [119.034698, 118.0], [125.022301, 24.0], [154.050598, 270.0], [179.056503, 378.0], [184.065506, 177.0], [263.076691, 70.0], [305.087402, 190.0], [323.100708, 156.0], [503.158112, 146.0], [586.350891, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 71.0158 Da; putative annotation: N/A; putative formula: C6HNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:674", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351064", "EXTRACTSCAN": "29525", "SCANS": "29525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1190000000-55241bd267013618b10f"}, "peaks": [[50.542099, 23.0], [62.5354, 25.0], [65.901802, 31.0], [68.996902, 67.0], [78.917702, 39.0], [79.523598, 28.0], [79.955902, 202.0], [96.9589, 46.0], [128.005402, 33.0], [137.0056, 28.0], [140.049606, 134.0], [168.044205, 84.0], [181.052902, 66.0], [208.039505, 216.0], [209.047699, 999.0], [224.071396, 59.0], [236.036407, 42.0], [237.043106, 518.0], [238.9207, 94.0], [252.066193, 506.0], [252.089905, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 596.368 Da; putative annotation: N/A; putative formula: C32H56N2O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "939.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8421:scan:391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351065", "EXTRACTSCAN": "29526", "SCANS": "29526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0200091204-206e4415812e4cf90944"}, "peaks": [[79.023697, 15.0], [81.041496, 11.0], [85.028503, 36.0], [95.0121, 13.0], [101.022903, 22.0], [112.020699, 14.0], [119.033501, 21.0], [127.039101, 12.0], [137.022095, 14.0], [145.046997, 52.0], [157.008896, 25.0], [163.059601, 160.0], [164.003006, 16.0], [446.285187, 12.0], [455.345886, 36.0], [497.357605, 41.0], [509.363403, 37.0], [516.416626, 11.0], [569.323181, 17.0], [569.384521, 999.0], [570.39093, 96.0], [606.020813, 16.0], [613.378723, 127.0], [614.379089, 58.0], [655.383484, 18.0], [656.4021, 11.0], [731.439697, 18.0], [733.459412, 15.0], [775.429199, 250.0], [776.428589, 43.0], [777.423828, 20.0], [842.763916, 11.0], [939.497803, 609.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 548.3238 Da; putative annotation: N/A; putative formula: C30H36N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C8_GC8_01_8419:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351066", "EXTRACTSCAN": "29527", "SCANS": "29527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0925001060-7916162593dc73f42876"}, "peaks": [[71.010597, 84.0], [85.028397, 38.0], [101.023598, 317.0], [111.009903, 76.0], [119.031197, 183.0], [125.023697, 33.0], [131.0354, 71.0], [134.048492, 64.0], [141.018295, 38.0], [143.033203, 91.0], [145.032104, 76.0], [147.044998, 52.0], [161.043594, 235.0], [170.050903, 47.0], [175.037994, 69.0], [179.055405, 606.0], [193.045807, 40.0], [203.088593, 44.0], [221.069305, 103.0], [234.065002, 29.0], [245.064102, 143.0], [254.124496, 32.0], [263.073486, 66.0], [276.977112, 53.0], [283.193695, 33.0], [300.153503, 47.0], [322.456909, 35.0], [323.09259, 128.0], [323.129211, 43.0], [343.208313, 54.0], [353.544495, 40.0], [354.087402, 517.0], [355.097595, 56.0], [360.110809, 29.0], [373.235809, 282.0], [392.138885, 32.0], [399.249512, 36.0], [498.026489, 45.0], [519.305115, 130.0], [520.29541, 50.0], [551.286926, 41.0], [609.318909, 70.0], [664.086121, 54.0], [679.322327, 55.0], [681.35022, 179.0], [682.354797, 48.0], [841.374878, 106.0], [842.387878, 33.0], [843.407593, 999.0], [844.417725, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 398.172 Da; putative annotation: N/A; putative formula: C17H27N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:153_p13_24h_VM_UR_Claudia_r1_DDA_NEG:scan:545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351067", "EXTRACTSCAN": "29528", "SCANS": "29528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0001090000-e7c59b56c8bd9b513b63"}, "peaks": [[197.500397, 13.0], [197.5186, 17.0], [197.539902, 11.0], [197.558197, 16.0], [197.591293, 13.0], [197.6194, 13.0], [197.640106, 15.0], [197.682602, 19.0], [197.763794, 15.0], [199.320999, 14.0], [200.138702, 19.0], [207.580307, 10.0], [221.105301, 16.0], [262.719604, 16.0], [269.108002, 31.0], [270.582794, 21.0], [283.852997, 29.0], [295.111786, 14.0], [326.615387, 12.0], [326.673615, 13.0], [340.968811, 55.0], [343.147308, 17.0], [349.161194, 35.0], [353.416504, 20.0], [367.175812, 11.0], [373.154388, 16.0], [397.167694, 10.0], [398.147705, 18.0], [409.873291, 13.0], [415.176697, 67.0], [451.219086, 18.0], [467.0578, 20.0], [475.197906, 11.0], [481.029999, 10.0], [520.220825, 30.0], [538.235474, 35.0], [545.218018, 233.0], [562.243896, 999.0], [563.228088, 109.0], [572.47229, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 306.1483 Da; putative annotation: N/A; putative formula: C18H18N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B1:scan:3508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351068", "EXTRACTSCAN": "29529", "SCANS": "29529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7449700000-3d18b5dbbb6490bbc57a"}, "peaks": [[57.034901, 156.0], [59.014, 281.0], [72.993401, 164.0], [73.029602, 133.0], [80.917198, 146.0], [80.965599, 98.0], [83.050697, 67.0], [85.0299, 103.0], [87.008797, 198.0], [87.0457, 62.0], [97.066399, 67.0], [99.009499, 60.0], [99.045799, 85.0], [109.066902, 62.0], [111.009598, 62.0], [111.0457, 60.0], [113.025002, 62.0], [113.061096, 65.0], [115.040604, 60.0], [125.0616, 63.0], [135.082596, 69.0], [137.098099, 74.0], [149.098099, 70.0], [151.076797, 65.0], [151.113403, 60.0], [153.093094, 76.0], [165.092606, 68.0], [191.108795, 77.0], [217.124802, 67.0], [219.103806, 59.0], [219.139801, 77.0], [231.140396, 68.0], [245.155807, 131.0], [245.1922, 98.0], [263.166687, 81.0], [271.171295, 92.0], [289.145599, 107.0], [289.182098, 221.0], [307.154999, 103.0], [307.194489, 141.0], [315.160614, 87.0], [333.171814, 328.0], [333.211487, 73.0], [351.141693, 102.0], [351.185699, 233.0], [359.145996, 59.0], [377.156799, 286.0], [395.169495, 417.0], [421.149292, 474.0], [439.15979, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 18.0098 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351069", "EXTRACTSCAN": "29530", "SCANS": "29530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvi-6900000000-133420b9ce3d9ae71594"}, "peaks": [[57.030201, 25.0], [57.033501, 887.0], [57.0368, 22.0], [59.012699, 78.0], [69.0336, 478.0], [71.012901, 14.0], [73.028397, 22.0], [73.841003, 13.0], [78.9179, 348.0], [78.922997, 22.0], [80.473801, 13.0], [83.049301, 198.0], [85.028603, 27.0], [87.008202, 17.0], [92.994797, 14.0], [95.012604, 15.0], [97.0289, 14.0], [97.064697, 22.0], [98.0, 21.0], [98.036598, 15.0], [98.955704, 184.0], [99.044296, 43.0], [99.080597, 17.0], [107.049301, 21.0], [109.028397, 22.0], [109.064903, 422.0], [109.073196, 23.0], [111.0439, 22.0], [112.052101, 35.0], [113.014198, 28.0], [113.016098, 17.0], [113.023399, 999.0], [113.032501, 32.0], [114.9505, 174.0], [124.905197, 13.0], [126.879997, 356.0], [126.8899, 22.0], [126.9515, 50.0], [127.039299, 33.0], [127.075401, 273.0], [129.054703, 19.0], [134.865295, 12.0], [142.945602, 179.0], [153.054901, 152.0], [164.563507, 12.0], [170.845093, 164.0], [170.985199, 16.0], [171.065598, 309.0], [171.082703, 15.0], [171.1026, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 414.19 Da; putative annotation: N/A; putative formula: C31H27O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "757.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096842_n:scan:920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351070", "EXTRACTSCAN": "29531", "SCANS": "29531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-8390000000-04ff7fe4afbb0a0c90ea"}, "peaks": [[53.537201, 55.0], [54.439899, 66.0], [55.0228, 59.0], [55.861099, 65.0], [59.012199, 325.0], [59.0149, 62.0], [67.730499, 68.0], [69.032997, 86.0], [70.216003, 80.0], [71.012497, 186.0], [71.93, 80.0], [73.027901, 83.0], [79.049797, 77.0], [87.473297, 62.0], [89.022903, 153.0], [95.048798, 85.0], [97.168602, 67.0], [99.043404, 144.0], [101.022903, 187.0], [119.033798, 104.0], [131.034393, 98.0], [143.033798, 141.0], [163.059799, 118.0], [205.070404, 119.0], [207.138306, 537.0], [233.120407, 78.0], [234.160599, 74.0], [249.785202, 76.0], [251.128906, 999.0], [369.702515, 84.0], [431.193298, 125.0], [547.056824, 84.0], [755.955383, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 93.9025 Da; putative annotation: N/A; putative formula: H-2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.964000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351071", "EXTRACTSCAN": "29532", "SCANS": "29532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5920000000-64c38eb6e2ef9bb61d21"}, "peaks": [[59.012299, 524.0], [61.986801, 185.0], [71.012398, 308.0], [72.991501, 152.0], [73.028, 455.0], [75.007103, 332.0], [83.0121, 264.0], [85.028099, 260.0], [87.007103, 84.0], [87.043404, 106.0], [89.022903, 381.0], [92.926598, 317.0], [92.958397, 218.0], [97.027901, 211.0], [99.007301, 349.0], [101.023003, 660.0], [102.9552, 201.0], [102.987099, 112.0], [103.038399, 105.0], [105.017799, 217.0], [111.0438, 168.0], [113.022797, 156.0], [115.038597, 148.0], [116.958504, 186.0], [119.033501, 999.0], [126.987503, 107.0], [127.001999, 183.0], [129.017899, 130.0], [130.887802, 202.0], [130.982193, 292.0], [133.049194, 186.0], [134.969193, 187.0], [139.038193, 89.0], [141.017105, 83.0], [144.997894, 93.0], [155.033905, 135.0], [158.979599, 151.0], [176.980103, 909.0], [176.992996, 327.0], [177.039307, 325.0], [187.008896, 219.0], [187.024307, 115.0], [187.1082, 154.0], [188.973602, 110.0], [189.0784, 193.0], [216.071899, 185.0], [216.968704, 578.0], [217.073593, 594.0], [244.963394, 90.0], [245.066101, 495.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 549.4387 Da; putative annotation: N/A; putative formula: C33H59NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.474000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep3:scan:4494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351072", "EXTRACTSCAN": "29533", "SCANS": "29533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-7810109000-f4ff0ccb8aa948a25ccf"}, "peaks": [[57.034199, 14.0], [59.013599, 167.0], [61.988098, 12.0], [71.013901, 388.0], [72.993202, 244.0], [74.941803, 15.0], [74.946404, 52.0], [75.008904, 75.0], [77.389099, 45.0], [85.029602, 266.0], [87.008904, 102.0], [89.024696, 105.0], [95.014198, 17.0], [97.750999, 30.0], [99.008598, 38.0], [103.0037, 16.0], [113.018204, 12.0], [113.024597, 494.0], [115.004402, 13.0], [131.035095, 12.0], [133.014496, 197.0], [136.986496, 10.0], [153.017303, 71.0], [154.996399, 704.0], [166.996002, 10.0], [169.1595, 53.0], [175.025696, 40.0], [193.036407, 59.0], [215.0177, 157.0], [240.198105, 42.0], [282.281189, 16.0], [300.291687, 15.0], [480.44101, 55.0], [498.305695, 78.0], [498.452911, 98.0], [674.485718, 999.0], [696.343018, 17.0], [696.467773, 823.0], [696.595215, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 131.0408 Da; putative annotation: N/A; putative formula: C5H9NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D111_NEG:scan:3128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351073", "EXTRACTSCAN": "29534", "SCANS": "29534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-2900000000-17ed7c69a41e5b772115"}, "peaks": [[50.858299, 28.0], [56.179401, 29.0], [56.3297, 34.0], [56.357399, 28.0], [56.365799, 32.0], [58.557301, 29.0], [68.970802, 26.0], [71.013199, 77.0], [83.0495, 90.0], [85.028702, 106.0], [89.024002, 56.0], [89.845596, 30.0], [101.023598, 55.0], [110.060501, 578.0], [112.075996, 33.0], [114.055099, 119.0], [122.060204, 120.0], [122.220001, 30.0], [126.055099, 55.0], [130.086807, 218.0], [133.853195, 30.0], [140.070908, 47.0], [148.042603, 117.0], [158.0634, 55.0], [162.064407, 34.0], [165.277695, 34.0], [190.053406, 999.0], [200.184296, 35.0], [218.102493, 49.0], [287.717499, 30.0], [301.2883, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309003 Sinapoylhexoside (isomer of 955) (delta mass: 386.122 Da; putative annotation: N/A; putative formula: C18H26O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351074", "EXTRACTSCAN": "29535", "SCANS": "29535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-40e245756a87726d83d7"}, "peaks": [[66.390404, 22.0], [66.3909, 26.0], [66.391403, 19.0], [89.023903, 21.0], [89.024696, 22.0], [179.071503, 17.0], [190.024399, 17.0], [190.026901, 23.0], [190.029297, 19.0], [205.036804, 17.0], [205.039597, 51.0], [205.042404, 187.0], [205.045197, 494.0], [205.048004, 825.0], [205.050797, 999.0], [205.053497, 733.0], [205.056305, 412.0], [205.059097, 130.0], [205.061905, 37.0], [205.064697, 17.0], [206.048492, 29.0], [206.0513, 48.0], [206.054092, 60.0], [206.0569, 45.0], [206.059692, 26.0], [221.082001, 17.0], [223.050095, 17.0], [223.053299, 64.0], [223.056503, 130.0], [223.059601, 201.0], [223.062805, 197.0], [223.065903, 126.0], [223.069107, 60.0], [223.072296, 17.0], [247.054596, 42.0], [247.058197, 69.0], [247.061905, 80.0], [247.065598, 56.0], [247.069305, 30.0], [265.064209, 17.0], [265.068298, 30.0], [265.072388, 37.0], [265.076508, 28.0], [325.089386, 23.0], [325.09491, 25.0], [385.101807, 34.0], [385.109009, 56.0], [385.116211, 61.0], [385.123413, 41.0], [385.130493, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 608.5388 Da; putative annotation: N/A; putative formula: C39H76S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.564000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_f2_4_17_neg:scan:4230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351075", "EXTRACTSCAN": "29536", "SCANS": "29536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-7290000000-4e58b2ba96b63cf1563c"}, "peaks": [[57.033501, 38.0], [59.012901, 211.0], [68.994904, 51.0], [71.012703, 198.0], [72.992104, 58.0], [75.007698, 330.0], [78.4795, 28.0], [82.440399, 25.0], [84.008003, 49.0], [85.028397, 302.0], [85.717003, 28.0], [87.0075, 69.0], [89.023102, 60.0], [90.913597, 31.0], [95.012497, 104.0], [99.0075, 151.0], [103.002899, 41.0], [112.984299, 76.0], [113.023399, 366.0], [117.017998, 33.0], [175.023697, 92.0], [175.122406, 31.0], [222.755203, 84.0], [232.878998, 29.0], [241.7668, 31.0], [249.060806, 49.0], [255.233307, 532.0], [256.235809, 103.0], [269.248901, 53.0], [281.247498, 76.0], [295.264313, 999.0], [296.268311, 196.0], [374.291199, 30.0], [431.824707, 33.0], [545.328003, 30.0], [783.560486, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 58.042 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F1_neg_2:scan:201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351076", "EXTRACTSCAN": "29537", "SCANS": "29537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9523000000-e093c8c898ff321f9dd3"}, "peaks": [[57.0336, 65.0], [59.012901, 198.0], [71.012703, 129.0], [72.992104, 269.0], [73.028503, 121.0], [75.007797, 202.0], [78.9179, 193.0], [79.956497, 57.0], [80.964203, 107.0], [81.033699, 80.0], [83.012901, 60.0], [85.028503, 229.0], [86.023697, 57.0], [87.007797, 999.0], [89.023399, 113.0], [92.927002, 69.0], [96.044502, 74.0], [97.028702, 85.0], [99.008003, 65.0], [99.044197, 109.0], [101.023598, 107.0], [110.974602, 208.0], [111.008003, 122.0], [112.039101, 61.0], [113.023697, 180.0], [115.039001, 61.0], [123.043999, 63.0], [124.039597, 73.0], [125.023697, 96.0], [127.039299, 71.0], [129.018295, 213.0], [136.076202, 71.0], [138.055405, 70.0], [143.0345, 179.0], [150.091705, 63.0], [164.071304, 71.0], [176.107803, 62.0], [178.087006, 75.0], [179.082108, 60.0], [219.112396, 83.0], [220.097595, 59.0], [220.979202, 153.0], [237.087006, 77.0], [237.126602, 73.0], [263.104309, 151.0], [281.0755, 88.0], [281.114014, 277.0], [307.093109, 141.0], [325.062195, 78.0], [325.106415, 942.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 282.1101 Da; putative annotation: Salidroside; putative formula: C14H18O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_A2:scan:650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351077", "EXTRACTSCAN": "29538", "SCANS": "29538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9210000000-2cf3e0fe112d9db47218"}, "peaks": [[52.379902, 70.0], [53.536701, 68.0], [54.372898, 71.0], [55.2934, 75.0], [57.255402, 84.0], [59.013199, 224.0], [60.042801, 72.0], [65.001099, 181.0], [71.013496, 245.0], [72.501701, 79.0], [85.007401, 999.0], [89.024101, 474.0], [89.508301, 86.0], [96.883499, 81.0], [101.024597, 186.0], [108.437599, 89.0], [111.028999, 82.0], [113.024803, 101.0], [149.046005, 119.0], [158.899704, 96.0], [195.3965, 92.0], [231.473907, 97.0], [240.444504, 90.0], [293.214294, 87.0], [298.488007, 88.0], [415.423187, 84.0], [431.154114, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 147.9981 Da; putative annotation: N/A; putative formula: C8H4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:2975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351078", "EXTRACTSCAN": "29539", "SCANS": "29539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mig-5921000000-024821e0064e84252817"}, "peaks": [[57.0331, 82.0], [59.012501, 570.0], [71.012299, 357.0], [72.991501, 122.0], [73.028, 57.0], [75.007202, 194.0], [78.297897, 52.0], [79.956001, 46.0], [85.028, 610.0], [87.007401, 139.0], [89.022903, 179.0], [95.012199, 172.0], [99.007004, 262.0], [103.002296, 93.0], [113.022903, 625.0], [117.018204, 85.0], [119.049004, 229.0], [121.064499, 225.0], [125.022797, 104.0], [129.018097, 66.0], [135.997803, 50.0], [149.059692, 87.0], [150.030701, 610.0], [165.054703, 999.0], [171.081299, 63.0], [175.024307, 100.0], [179.056107, 56.0], [184.052307, 113.0], [193.0495, 216.0], [199.075699, 556.0], [215.072403, 63.0], [225.092896, 51.0], [228.042297, 176.0], [243.065704, 764.0], [259.354492, 54.0], [261.077087, 162.0], [315.242889, 63.0], [341.034393, 274.0], [341.085999, 151.0], [341.123901, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 121.0416 Da; putative annotation: N/A; putative formula: C2H8N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "334.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-4:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351079", "EXTRACTSCAN": "29540", "SCANS": "29540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-2df2a38e7e96a9365ac8"}, "peaks": [[58.029499, 104.0], [59.0135, 35.0], [84.008499, 24.0], [86.060799, 29.0], [111.008003, 28.0], [177.127701, 17.0], [187.149002, 45.0], [196.096603, 17.0], [197.099701, 10.0], [213.128296, 56.0], [230.154907, 75.0], [244.1698, 15.0], [247.134399, 41.0], [247.169907, 358.0], [248.173401, 58.0], [272.16571, 47.0], [273.148499, 22.0], [274.144592, 32.0], [290.175812, 486.0], [291.158691, 999.0], [292.162689, 198.0], [334.16571, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 470.2427 Da; putative annotation: N/A; putative formula: C27H38N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-35_NEG:scan:1987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351080", "EXTRACTSCAN": "29541", "SCANS": "29541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0000194000-9d79364b141aac544b18"}, "peaks": [[269.212891, 93.0], [395.287292, 10.0], [413.177612, 40.0], [414.177887, 54.0], [415.194214, 33.0], [469.239899, 71.0], [480.005188, 10.0], [485.235107, 53.0], [552.940918, 11.0], [574.276672, 18.0], [582.633118, 11.0], [591.268127, 50.0], [592.276672, 644.0], [592.368103, 10.0], [593.277893, 999.0], [594.309692, 19.0], [595.352417, 24.0], [607.274475, 11.0], [608.274475, 21.0], [610.283203, 49.0], [611.302185, 11.0], [620.310974, 20.0], [621.415771, 38.0], [638.324585, 464.0], [639.322327, 219.0], [639.42041, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 222.1985 Da; putative annotation: N/A; putative formula: C15H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:3762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351081", "EXTRACTSCAN": "29542", "SCANS": "29542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-6902000000-33033133dea5c10c477d"}, "peaks": [[57.033501, 20.0], [59.012798, 26.0], [67.017799, 16.0], [68.994598, 59.0], [71.049202, 11.0], [73.028397, 12.0], [83.012703, 17.0], [85.028397, 999.0], [86.0317, 46.0], [93.0336, 18.0], [97.064697, 12.0], [99.0075, 41.0], [111.001198, 14.0], [111.007698, 755.0], [112.010803, 45.0], [112.984596, 132.0], [119.048798, 10.0], [121.028397, 13.0], [125.096001, 10.0], [129.018295, 550.0], [130.021805, 38.0], [154.997803, 111.0], [173.008499, 156.0], [174.0121, 10.0], [188.047897, 14.0], [217.458405, 52.0], [285.114197, 10.0], [290.987213, 20.0], [295.111511, 15.0], [303.293304, 11.0], [306.980713, 10.0], [309.186493, 13.0], [323.109711, 15.0], [326.082886, 28.0], [328.983093, 21.0], [333.243805, 20.0], [335.200714, 11.0], [339.103699, 20.0], [351.1008, 12.0], [353.208588, 30.0], [353.253906, 15.0], [356.980499, 19.0], [376.986115, 20.0], [378.979614, 13.0], [379.24881, 12.0], [395.092285, 16.0], [395.204498, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 49.005 Da; putative annotation: N/A; putative formula: C2H-1N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "157.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN24e:scan:15758", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351082", "EXTRACTSCAN": "29543", "SCANS": "29543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0api-2900000000-e78a3631374e0864bc68"}, "peaks": [[53.187199, 15.0], [54.487801, 14.0], [58.1581, 17.0], [64.923698, 19.0], [65.012901, 182.0], [66.008003, 55.0], [89.012802, 94.0], [90.007797, 25.0], [91.028397, 218.0], [92.023697, 27.0], [95.172699, 17.0], [101.166, 19.0], [102.008301, 37.0], [105.044403, 21.0], [106.039299, 37.0], [112.656898, 16.0], [113.059196, 18.0], [115.028503, 687.0], [116.023499, 96.0], [130.039505, 721.0], [157.037292, 26.0], [157.0504, 999.0], [157.085403, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 128.1202 Da; putative annotation: N/A; putative formula: C8H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:8738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351083", "EXTRACTSCAN": "29544", "SCANS": "29544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0190000000-31f679b4a99b5c058265"}, "peaks": [[127.1185, 115.0], [139.107498, 60.0], [199.1306, 216.0], [209.157196, 369.0], [225.113297, 229.0], [227.171005, 999.0], [253.141006, 162.0], [271.108002, 168.0], [271.128296, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 680.3399 Da; putative annotation: (17E)-3-((2-O-Hexopyranosylhexopyranosyl)oxy)-14-hydroxycard-17-enolide; putative formula: C35H52O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:1049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351084", "EXTRACTSCAN": "29545", "SCANS": "29545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910003080-c62fe2776c3bcade25dc"}, "peaks": [[71.012398, 182.0], [72.9916, 20.0], [73.028099, 18.0], [83.0121, 15.0], [85.028099, 44.0], [87.007202, 23.0], [89.023003, 256.0], [97.029099, 15.0], [99.007103, 22.0], [101.023003, 236.0], [103.038696, 50.0], [113.023102, 170.0], [115.0383, 14.0], [119.033699, 112.0], [125.023399, 26.0], [131.034393, 24.0], [142.266403, 13.0], [143.0336, 166.0], [145.050003, 16.0], [159.028198, 13.0], [161.044403, 78.0], [163.060303, 102.0], [179.055496, 48.0], [193.0896, 15.0], [205.070801, 109.0], [218.268097, 15.0], [247.081497, 22.0], [294.551605, 13.0], [352.135498, 12.0], [439.24939, 20.0], [450.852905, 15.0], [505.280701, 37.0], [651.338928, 392.0], [681.918274, 15.0], [813.393372, 999.0], [859.395874, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 148.0384 Da; putative annotation: N/A; putative formula: C6H4N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:4310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351085", "EXTRACTSCAN": "29546", "SCANS": "29546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7911000000-683110a3aea34d30ed8d"}, "peaks": [[59.013401, 302.0], [61.985401, 101.0], [71.008598, 302.0], [73.030098, 86.0], [85.032898, 201.0], [86.697098, 86.0], [87.008797, 86.0], [87.974998, 86.0], [89.022102, 201.0], [90.299599, 86.0], [92.792603, 86.0], [95.012299, 201.0], [97.022903, 86.0], [101.028, 101.0], [102.020699, 86.0], [111.006897, 101.0], [113.023804, 999.0], [114.268799, 86.0], [129.056503, 86.0], [130.997192, 86.0], [143.035995, 86.0], [155.083801, 86.0], [158.048599, 86.0], [165.032196, 86.0], [179.106293, 86.0], [181.035507, 86.0], [183.022598, 86.0], [197.030899, 86.0], [204.970505, 86.0], [206.975296, 86.0], [226.070404, 86.0], [229.208603, 86.0], [232.932098, 86.0], [311.167297, 402.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 82.0064 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_91NEG:scan:5231", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351086", "EXTRACTSCAN": "29547", "SCANS": "29547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4712900000-fbcc75a44a8a34918869"}, "peaks": [[71.014297, 48.0], [75.009201, 34.0], [85.030098, 216.0], [87.009399, 31.0], [89.024902, 14.0], [95.014603, 106.0], [99.009499, 104.0], [103.004402, 21.0], [113.025299, 389.0], [115.004501, 27.0], [116.929298, 21.0], [117.020203, 44.0], [117.929604, 12.0], [129.020493, 28.0], [147.046295, 229.0], [162.069901, 18.0], [175.026398, 59.0], [180.068207, 20.0], [188.085907, 15.0], [203.109695, 11.0], [253.1371, 77.0], [287.155304, 118.0], [302.178986, 232.0], [410.079498, 13.0], [478.212585, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304728 Aristolochic acid C (delta mass: 117.0785 Da; putative annotation: N/A; putative formula: C5H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_08-03:scan:712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351087", "EXTRACTSCAN": "29548", "SCANS": "29548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0btl-1970000000-ab108dfa8fe57558dfa7"}, "peaks": [[59.013199, 58.0], [65.386902, 36.0], [73.0289, 52.0], [79.803902, 40.0], [85.341599, 36.0], [87.008499, 80.0], [88.040001, 57.0], [90.680397, 44.0], [96.008698, 91.0], [96.969398, 108.0], [105.987801, 35.0], [113.035797, 50.0], [114.056198, 56.0], [115.003601, 52.0], [116.071602, 63.0], [117.067101, 36.0], [118.2201, 41.0], [123.056297, 50.0], [124.040398, 49.0], [125.024101, 40.0], [127.051399, 47.0], [128.0354, 119.0], [129.830704, 35.0], [130.087494, 116.0], [132.030502, 55.0], [148.077103, 78.0], [149.023605, 36.0], [150.056198, 71.0], [159.066299, 61.0], [160.040298, 106.0], [162.056, 479.0], [163.059906, 43.0], [181.049194, 47.0], [181.134293, 44.0], [191.056305, 42.0], [192.066803, 632.0], [193.050903, 56.0], [193.072205, 95.0], [194.082397, 62.0], [198.023804, 46.0], [206.046005, 999.0], [207.049301, 114.0], [227.140198, 289.0], [228.143906, 68.0], [236.056595, 712.0], [237.060699, 89.0], [237.077103, 87.0], [253.084, 67.0], [313.077789, 39.0], [367.639313, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 388.1886 Da; putative annotation: N/A; putative formula: C22H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351088", "EXTRACTSCAN": "29549", "SCANS": "29549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-4951000000-23f7b1f96bd296a26f06"}, "peaks": [[81.033302, 30.0], [83.012703, 43.0], [84.0205, 25.0], [85.028297, 999.0], [86.0317, 54.0], [89.023201, 39.0], [99.0439, 102.0], [101.023201, 59.0], [111.007599, 177.0], [113.023201, 39.0], [116.034302, 102.0], [116.049202, 24.0], [116.927399, 91.0], [121.028397, 25.0], [123.043999, 61.0], [125.023499, 28.0], [127.038902, 123.0], [129.018204, 215.0], [147.0289, 88.0], [149.023499, 51.0], [152.010498, 38.0], [153.054794, 101.0], [163.038803, 32.0], [164.046906, 37.0], [165.054993, 38.0], [167.034195, 393.0], [171.101807, 67.0], [182.020905, 40.0], [191.019196, 68.0], [193.051102, 23.0], [196.037292, 60.0], [197.044907, 351.0], [203.082199, 262.0], [204.085495, 28.0], [205.049896, 35.0], [209.0289, 44.0], [223.061096, 82.0], [229.145004, 25.0], [235.061493, 28.0], [245.093094, 444.0], [246.096603, 87.0], [253.0513, 32.0], [253.092804, 61.0], [265.071991, 69.0], [269.045685, 47.0], [284.03299, 104.0], [285.039703, 76.0], [300.027588, 64.0], [343.212799, 336.0], [344.216614, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 63.7629 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.808000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_57NEG:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351089", "EXTRACTSCAN": "29550", "SCANS": "29550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-5900000000-42090dbce8f4f2dc992f"}, "peaks": [[58.363602, 50.0], [62.017799, 55.0], [67.749397, 43.0], [70.536903, 54.0], [71.014198, 999.0], [71.101402, 60.0], [72.6576, 49.0], [73.029701, 110.0], [73.236603, 50.0], [85.0299, 228.0], [87.0093, 57.0], [89.025101, 824.0], [91.902496, 48.0], [93.579498, 49.0], [96.9608, 285.0], [98.956596, 49.0], [101.022003, 61.0], [101.025101, 685.0], [104.928398, 79.0], [113.025398, 530.0], [119.035896, 359.0], [123.007202, 89.0], [124.0084, 342.0], [133.973297, 50.0], [141.868896, 127.0], [143.035797, 114.0], [143.865906, 188.0], [148.771393, 46.0], [148.781998, 61.0], [148.8013, 77.0], [148.811295, 86.0], [156.8965, 86.0], [162.840302, 92.0], [164.837494, 260.0], [166.834595, 705.0], [166.997406, 626.0], [178.835403, 540.0], [179.057205, 138.0], [224.565704, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022912 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 390.132 Da; putative annotation: N/A; putative formula: C12H28N2O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098368_n:scan:933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351090", "EXTRACTSCAN": "29551", "SCANS": "29551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dl-4932000000-d33196a635cda2dd55be"}, "peaks": [[59.012402, 740.0], [66.010498, 68.0], [71.012199, 331.0], [73.028, 999.0], [73.285698, 91.0], [74.031601, 96.0], [83.012199, 117.0], [85.028198, 100.0], [89.023102, 576.0], [101.022697, 260.0], [125.023102, 153.0], [125.095596, 189.0], [130.953796, 98.0], [149.059998, 472.0], [149.070801, 89.0], [151.038406, 121.0], [161.059906, 98.0], [165.054901, 723.0], [166.061203, 92.0], [167.070206, 826.0], [169.085693, 150.0], [170.021393, 144.0], [172.026306, 90.0], [179.070206, 947.0], [181.049606, 450.0], [182.057098, 137.0], [187.095505, 89.0], [195.065201, 259.0], [199.133804, 253.0], [200.136597, 126.0], [211.059906, 116.0], [221.081604, 170.0], [239.812195, 100.0], [243.1241, 807.0], [244.126999, 609.0], [245.128998, 243.0], [250.964706, 82.0], [287.649811, 113.0], [315.125488, 413.0], [333.137085, 151.0], [343.896698, 119.0], [345.134796, 392.0], [363.144897, 507.0], [389.125305, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-Methylphloracetophenone (delta mass: 148.0524 Da; putative annotation: N/A; putative formula: C9H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_89LM_GW-4579-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run270:scan:2565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351091", "EXTRACTSCAN": "29552", "SCANS": "29552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-0963000000-b8709952e7a3be788ddc"}, "peaks": [[59.013802, 19.0], [83.013802, 22.0], [93.034599, 67.0], [108.021797, 19.0], [110.000999, 21.0], [119.050301, 26.0], [121.029602, 149.0], [124.016602, 29.0], [135.045197, 44.0], [136.016693, 47.0], [137.024506, 106.0], [138.032303, 459.0], [145.029602, 19.0], [147.918396, 21.0], [149.024597, 19.0], [151.0401, 46.0], [152.011597, 24.0], [153.055695, 41.0], [161.024597, 31.0], [163.003693, 35.0], [163.039902, 21.0], [164.011703, 64.0], [165.019302, 350.0], [166.027206, 976.0], [173.060806, 38.0], [177.019501, 33.0], [179.035004, 84.0], [180.042892, 19.0], [181.050797, 82.0], [202.078796, 264.0], [202.095795, 67.0], [202.100601, 40.0], [205.014297, 73.0], [223.0616, 19.0], [223.076797, 31.0], [224.084305, 123.0], [252.079102, 68.0], [253.087204, 27.0], [267.102814, 30.0], [268.037903, 43.0], [269.081909, 39.0], [270.089813, 59.0], [283.061401, 40.0], [285.113312, 948.0], [296.069305, 47.0], [297.076904, 44.0], [311.092896, 39.0], [329.10321, 999.0], [329.138885, 19.0], [329.23349, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 84.0543 Da; putative annotation: N/A; putative formula: CH4N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Ga.mo._1-C,6_01_16812:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351092", "EXTRACTSCAN": "29553", "SCANS": "29553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0291000000-f771ddd46608379d96f1"}, "peaks": [[86.295799, 38.0], [100.0849, 45.0], [108.523399, 32.0], [109.094498, 34.0], [117.246201, 33.0], [123.040703, 40.0], [126.060204, 97.0], [126.985001, 47.0], [136.123901, 48.0], [147.020706, 41.0], [153.013107, 43.0], [161.175705, 42.0], [162.102707, 57.0], [169.051804, 47.0], [169.103394, 43.0], [170.041, 32.0], [175.108505, 45.0], [179.030396, 43.0], [189.574295, 35.0], [194.137207, 36.0], [197.920197, 47.0], [205.104904, 66.0], [206.590103, 39.0], [208.997299, 42.0], [212.142899, 311.0], [213.124603, 86.0], [214.140198, 39.0], [215.103897, 53.0], [224.817596, 41.0], [229.092606, 43.0], [230.151901, 306.0], [237.092896, 60.0], [239.018204, 40.0], [240.139404, 419.0], [241.118698, 81.0], [243.134995, 45.0], [256.139008, 73.0], [258.149109, 999.0], [258.406097, 49.0], [259.150604, 65.0], [261.074402, 43.0], [284.124786, 89.0], [289.73941, 38.0], [310.093689, 41.0], [323.719208, 33.0], [342.084106, 34.0], [358.212585, 70.0], [361.873993, 48.0], [385.552185, 35.0], [386.197388, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2-Hydroxyethyl)-3-methyl-1-oxo-1,5-dihydropyrido[1,2-a]benzimidazole-4-carbonitrile (delta mass: 25.9318 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_icMERS_12HRS_A_LIPID_026_NEG_24April17_Polaroid_HSST-T3-A923:scan:13642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351093", "EXTRACTSCAN": "29554", "SCANS": "29554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0490000000-59c58e5593bd3e66fbd7"}, "peaks": [[103.919197, 95.0], [115.003601, 91.0], [133.163605, 146.0], [166.178802, 104.0], [173.927002, 130.0], [193.0793, 88.0], [232.008301, 999.0], [232.988297, 254.0], [248.084, 112.0], [274.116211, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoroquefortine C (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:815_1mgmL_neg:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351094", "EXTRACTSCAN": "29555", "SCANS": "29555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1876900000-927c9bb8f68db51f9bea"}, "peaks": [[66.436897, 63.0], [92.803398, 58.0], [96.271202, 75.0], [175.9655, 68.0], [176.0336, 152.0], [189.041107, 399.0], [190.048401, 354.0], [201.522293, 69.0], [217.596603, 575.0], [218.082397, 69.0], [219.465195, 65.0], [302.071014, 67.0], [303.142914, 93.0], [330.063202, 312.0], [346.094208, 78.0], [388.178802, 126.0], [416.173401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 126.0687 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C8:scan:264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351095", "EXTRACTSCAN": "29556", "SCANS": "29556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9580000000-59a9d104001c171f5136"}, "peaks": [[59.013199, 581.0], [73.029198, 189.0], [74.9487, 119.0], [75.008202, 222.0], [75.405998, 128.0], [85.029297, 183.0], [87.044701, 201.0], [97.029198, 215.0], [99.045403, 172.0], [103.040298, 474.0], [123.082001, 161.0], [126.722298, 135.0], [145.050903, 186.0], [172.324203, 128.0], [183.103394, 176.0], [215.093903, 147.0], [227.093399, 197.0], [252.772598, 137.0], [289.130096, 517.0], [289.165985, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 182.0577 Da; putative annotation: N/A; putative formula: C9H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:1812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351096", "EXTRACTSCAN": "29557", "SCANS": "29557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9736000000-eff51336424d52cf7dcb"}, "peaks": [[51.7953, 51.0], [59.012501, 573.0], [65.978203, 61.0], [69.033203, 113.0], [70.0923, 115.0], [70.096199, 134.0], [71.012398, 262.0], [72.992104, 62.0], [75.007103, 55.0], [85.028099, 77.0], [89.023003, 64.0], [95.048798, 135.0], [101.022797, 116.0], [111.080002, 304.0], [115.001801, 69.0], [133.012604, 82.0], [135.028595, 63.0], [145.759995, 58.0], [151.059494, 114.0], [155.070099, 639.0], [197.081802, 67.0], [216.947998, 69.0], [217.070206, 132.0], [289.129211, 503.0], [333.061615, 220.0], [333.120209, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 374.1744 Da; putative annotation: N/A; putative formula: C15H30N6O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "719.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F4_neg:scan:2301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351097", "EXTRACTSCAN": "29558", "SCANS": "29558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tc-0902000000-c8289b8cfc784ecd5d1a"}, "peaks": [[53.563499, 16.0], [68.994698, 67.0], [85.028297, 19.0], [108.021004, 17.0], [109.028397, 29.0], [112.984802, 112.0], [119.049202, 20.0], [121.028603, 45.0], [122.036598, 44.0], [123.0439, 38.0], [135.044205, 18.0], [136.015793, 17.0], [137.023499, 20.0], [145.028, 16.0], [147.044403, 20.0], [149.023605, 72.0], [149.059601, 27.0], [150.031403, 280.0], [151.037399, 41.0], [163.039307, 32.0], [164.047195, 133.0], [165.054993, 999.0], [166.058594, 101.0], [175.039307, 47.0], [176.047302, 237.0], [177.051407, 37.0], [179.070801, 57.0], [188.047699, 21.0], [190.063004, 40.0], [191.070801, 743.0], [192.074203, 90.0], [203.070099, 18.0], [217.514404, 96.0], [221.081696, 26.0], [294.091492, 17.0], [296.103607, 21.0], [297.111908, 33.0], [298.117615, 20.0], [303.289398, 26.0], [312.100708, 35.0], [313.143494, 15.0], [324.096893, 16.0], [327.123413, 184.0], [328.128387, 53.0], [339.126099, 23.0], [346.1427, 54.0], [349.201599, 16.0], [357.134399, 52.0], [361.165985, 408.0], [362.170288, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100610 Thymidine-5'-diphosphate|dTDP|deoxy-TDP|Deoxythymidine 5'-diphosphate|Thymidine 5'-diphosphate (delta mass: 155.0955 Da; putative annotation: N/A; putative formula: C8H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "556.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:4:scan:5084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351098", "EXTRACTSCAN": "29559", "SCANS": "29559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9532010000-c0fc57c9bf0c6784e159"}, "peaks": [[70.739098, 14.0], [75.293198, 14.0], [78.959503, 999.0], [87.835403, 13.0], [89.306, 14.0], [96.970802, 66.0], [125.036201, 37.0], [158.9245, 564.0], [176.934296, 22.0], [176.994904, 54.0], [181.532303, 15.0], [256.962402, 316.0], [268.9599, 25.0], [269.994812, 33.0], [274.973907, 31.0], [314.020111, 98.0], [383.00531, 177.0], [390.902496, 20.0], [401.015686, 92.0], [556.109985, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 163.997 Da; putative annotation: N/A; putative formula: C5N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351099", "EXTRACTSCAN": "29560", "SCANS": "29560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001u-2902000000-286f0c92e913affff2f4"}, "peaks": [[59.012901, 270.0], [59.0275, 30.0], [73.029297, 100.0], [85.029404, 36.0], [87.003799, 36.0], [87.014397, 109.0], [89.023499, 111.0], [89.029099, 37.0], [92.9851, 301.0], [101.0289, 216.0], [113.023201, 125.0], [119.033302, 405.0], [121.026901, 129.0], [137.062805, 709.0], [143.035797, 93.0], [156.063797, 98.0], [161.043106, 198.0], [163.044296, 225.0], [181.0504, 999.0], [263.152588, 190.0], [325.978088, 282.0], [326.009888, 212.0], [343.085907, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 174.0889 Da; putative annotation: N/A; putative formula: C8H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run172:scan:2619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351100", "EXTRACTSCAN": "29561", "SCANS": "29561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4590000000-e7f4f8b0fc7cb7a18365"}, "peaks": [[51.294601, 17.0], [58.373299, 19.0], [59.013199, 214.0], [65.682999, 22.0], [71.013298, 98.0], [73.029099, 21.0], [85.029198, 84.0], [89.0243, 48.0], [101.024399, 144.0], [113.024498, 61.0], [134.531204, 23.0], [139.338593, 21.0], [144.209702, 19.0], [161.045593, 190.0], [191.019897, 72.0], [191.055298, 59.0], [193.351303, 21.0], [218.465607, 22.0], [260.126007, 22.0], [293.124207, 999.0], [317.093414, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 47.0084 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.963000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201905_SW_2674_neg:scan:4640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351101", "EXTRACTSCAN": "29562", "SCANS": "29562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-5945000000-e45881b0778558802422"}, "peaks": [[53.016201, 73.0], [59.013401, 256.0], [64.096802, 63.0], [71.013496, 544.0], [72.016899, 285.0], [73.029198, 159.0], [79.868103, 68.0], [79.957001, 101.0], [80.964996, 87.0], [83.013603, 75.0], [84.883102, 71.0], [85.029297, 172.0], [86.0326, 83.0], [91.097801, 66.0], [96.960098, 83.0], [101.0243, 296.0], [102.027802, 278.0], [113.024399, 278.0], [114.027702, 298.0], [115.227203, 67.0], [116.907097, 302.0], [139.076004, 72.0], [144.0383, 83.0], [160.033295, 98.0], [161.045593, 498.0], [162.048798, 999.0], [178.295395, 78.0], [190.044006, 182.0], [211.677094, 92.0], [215.009598, 144.0], [215.997192, 334.0], [216.012207, 99.0], [217.005203, 781.0], [217.015305, 93.0], [231.020401, 65.0], [292.162811, 90.0], [294.474915, 62.0], [303.0466, 130.0], [306.954407, 74.0], [307.958313, 259.0], [310.174103, 191.0], [318.069397, 70.0], [346.845612, 68.0], [354.030914, 61.0], [354.055389, 300.0], [354.1091, 263.0], [354.144501, 95.0], [354.165497, 322.0], [354.200714, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 81.0575 Da; putative annotation: N/A; putative formula: C5H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S3_W1:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351102", "EXTRACTSCAN": "29563", "SCANS": "29563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-2910000000-b0eb073f3260d578bd1f"}, "peaks": [[59.014198, 577.0], [61.9884, 227.0], [66.036301, 35.0], [80.051903, 105.0], [115.041397, 23.0], [122.0354, 189.0], [125.036499, 72.0], [139.087402, 151.0], [142.064804, 999.0], [142.074203, 267.0], [153.0672, 185.0], [156.080795, 454.0], [166.064697, 55.0], [170.060699, 209.0], [180.079193, 330.0], [182.094498, 202.0], [184.075302, 116.0], [184.107193, 116.0], [198.094803, 301.0], [200.071701, 151.0], [200.161804, 136.0], [226.086197, 128.0], [244.099899, 217.0], [244.190201, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 61.1146 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_Mayo036_pool_L_084_NEG_17Mar17_Lola-WCSH7906:scan:990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351103", "EXTRACTSCAN": "29564", "SCANS": "29564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0940000000-542bfb9254569ad06414"}, "peaks": [[139.239807, 204.0], [165.293304, 156.0], [166.089294, 182.0], [167.149506, 211.0], [169.279999, 502.0], [183.138397, 349.0], [195.0616, 266.0], [209.220505, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 509.1525 Da; putative annotation: N/A; putative formula: C17H28N5O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:3609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351104", "EXTRACTSCAN": "29565", "SCANS": "29565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200000000-1b05a8d47d0c5a5e5f08"}, "peaks": [[50.014, 13.0], [52.5186, 13.0], [55.4594, 14.0], [59.013199, 50.0], [71.013397, 66.0], [77.309601, 15.0], [87.008499, 999.0], [89.024101, 143.0], [101.024498, 34.0], [113.0243, 38.0], [118.473801, 19.0], [119.034798, 72.0], [123.045403, 20.0], [130.344604, 16.0], [132.402298, 16.0], [134.024399, 35.0], [135.7677, 18.0], [152.0354, 56.0], [179.056107, 77.0], [227.854294, 18.0], [294.017487, 21.0], [391.280792, 17.0], [395.487091, 18.0], [423.695587, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 382.163 Da; putative annotation: N/A; putative formula: C14H23N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351105", "EXTRACTSCAN": "29566", "SCANS": "29566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-0902000000-f3706194a054c6b9d5f5"}, "peaks": [[85.6586, 32.0], [122.037697, 41.0], [134.037796, 67.0], [135.045898, 70.0], [146.038895, 85.0], [149.062103, 397.0], [161.062195, 151.0], [164.048904, 68.0], [165.057098, 426.0], [165.787598, 32.0], [166.064606, 113.0], [167.055603, 73.0], [167.072906, 920.0], [173.541397, 227.0], [179.073105, 999.0], [180.076004, 51.0], [183.464096, 30.0], [221.084, 211.0], [267.543793, 34.0], [313.580597, 29.0], [315.128204, 175.0], [327.127289, 111.0], [345.138885, 122.0], [363.149109, 718.0], [364.150208, 42.0], [629.210327, 33.0], [693.484375, 31.0], [721.709717, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 340.0796 Da; putative annotation: N/A; putative formula: C10H13N8O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:6087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351106", "EXTRACTSCAN": "29567", "SCANS": "29567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmu-2920000000-b3abc5c7a3af57342750"}, "peaks": [[71.013199, 352.0], [73.028702, 51.0], [87.008301, 56.0], [89.023598, 545.0], [101.023804, 132.0], [113.023903, 141.0], [121.028801, 105.0], [125.023499, 163.0], [131.0336, 181.0], [137.024399, 74.0], [145.049606, 213.0], [149.044495, 239.0], [151.039001, 610.0], [163.796097, 55.0], [169.012894, 113.0], [173.539307, 682.0], [177.001495, 65.0], [177.018295, 999.0], [178.023193, 65.0], [191.054596, 99.0], [207.472305, 66.0], [275.020111, 100.0], [291.437012, 57.0], [293.0867, 749.0], [294.093109, 55.0], [300.997314, 178.0], [313.055603, 81.0], [339.071594, 175.0], [491.081299, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piperolactam A (delta mass: 130.0441 Da; putative annotation: N/A; putative formula: C6H10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El2243_25:scan:4770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351107", "EXTRACTSCAN": "29568", "SCANS": "29568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0950000000-25b85a653ee90a9af258"}, "peaks": [[50.9151, 14.0], [56.723499, 16.0], [60.4165, 15.0], [69.991501, 15.0], [71.012802, 34.0], [84.816101, 15.0], [101.023201, 85.0], [132.080597, 25.0], [146.938904, 17.0], [147.044205, 61.0], [162.977295, 15.0], [164.070602, 999.0], [165.074799, 42.0], [206.082108, 21.0], [232.057693, 35.0], [236.091705, 101.0], [240.063202, 30.0], [244.058701, 40.0], [253.316498, 16.0], [258.074097, 450.0], [259.078094, 37.0], [270.074097, 40.0], [302.062286, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Asp (delta mass: 71.0366 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "318.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_ElAB12n2_28:scan:5960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351108", "EXTRACTSCAN": "29569", "SCANS": "29569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015a-5901000000-ba01c9d56771d8b9a2ea"}, "peaks": [[50.147099, 22.0], [52.375198, 24.0], [56.843899, 22.0], [71.012703, 109.0], [71.533302, 23.0], [72.952103, 23.0], [78.583702, 21.0], [78.957603, 46.0], [83.764099, 21.0], [87.049698, 33.0], [87.055199, 350.0], [88.0392, 97.0], [88.932503, 24.0], [96.008003, 999.0], [96.023598, 23.0], [96.968201, 42.0], [97.011299, 34.0], [114.0186, 43.0], [115.002502, 794.0], [118.420799, 22.0], [124.039398, 33.0], [132.029099, 689.0], [141.065506, 36.0], [166.012894, 21.0], [168.029205, 801.0], [168.0457, 31.0], [173.317703, 24.0], [174.069595, 24.0], [184.071793, 791.0], [185.055603, 36.0], [185.073303, 39.0], [202.081894, 57.0], [214.990707, 39.0], [232.9832, 28.0], [256.094299, 61.0], [278.704407, 30.0], [278.983185, 32.0], [286.390289, 23.0], [300.083099, 589.0], [300.863586, 32.0], [301.084503, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 101.9262 Da; putative annotation: N/A; putative formula: C2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048144TP00_1Philic_P3A1_01_14251:scan:2688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351109", "EXTRACTSCAN": "29570", "SCANS": "29570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pj-4910000000-f71543e02b57260ec9fd"}, "peaks": [[35.240601, 110.0], [41.003899, 210.0], [41.9981, 210.0], [46.999401, 168.0], [79.9562, 157.0], [82.029999, 744.0], [82.419098, 78.0], [83.033798, 104.0], [87.009201, 93.0], [98.0252, 643.0], [99.925903, 513.0], [99.942596, 123.0], [100.077103, 87.0], [100.9338, 662.0], [101.930397, 115.0], [108.0214, 110.0], [109.931999, 134.0], [115.920898, 125.0], [116.924698, 142.0], [121.969398, 91.0], [126.020897, 999.0], [126.055199, 74.0], [126.905098, 85.0], [127.927299, 98.0], [128.035095, 467.0], [135.950394, 104.0], [141.060196, 119.0], [147.950195, 106.0], [156.053497, 87.0], [157.097397, 76.0], [163.943497, 83.0], [165.960403, 520.0], [165.991806, 795.0], [167.989899, 100.0], [169.926697, 125.0], [170.011597, 98.0], [181.954102, 108.0], [184.0009, 182.0], [188.023895, 115.0], [201.031998, 104.0], [209.949402, 136.0], [210.074997, 106.0], [210.550003, 66.0], [213.962296, 104.0], [227.061401, 136.0], [227.103699, 108.0], [227.132202, 104.0], [227.9599, 193.0], [228.043701, 66.0], [228.070206, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00180737-03_C21H24N2O10_Uridine, 2'-acetate 3'-(2,4-dimethoxy-6-methylbenzoate) (delta mass: 464.1437 Da; putative annotation: N/A; putative formula: C24H25N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "927.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_GC11_01_8221:scan:367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351110", "EXTRACTSCAN": "29571", "SCANS": "29571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdk-0900200000-9d7e6f6fab23812ece1a"}, "peaks": [[78.931999, 11.0], [101.937897, 13.0], [106.035599, 19.0], [110.022903, 54.0], [111.020302, 84.0], [112.039001, 62.0], [119.049698, 22.0], [120.044998, 12.0], [121.066002, 169.0], [122.023102, 19.0], [124.038696, 32.0], [127.0401, 10.0], [134.0215, 22.0], [135.048798, 41.0], [137.025604, 17.0], [137.053406, 17.0], [138.055099, 34.0], [149.056198, 35.0], [150.053406, 18.0], [151.076996, 502.0], [152.034805, 24.0], [153.030701, 176.0], [162.028305, 10.0], [164.039093, 24.0], [165.055893, 40.0], [166.055099, 12.0], [176.070801, 12.0], [182.0466, 44.0], [189.047501, 10.0], [195.065598, 999.0], [196.068802, 33.0], [214.056305, 15.0], [224.054596, 75.0], [225.053894, 64.0], [267.064911, 43.0], [286.10321, 19.0], [288.093811, 11.0], [304.118103, 12.0], [330.099701, 15.0], [378.084015, 10.0], [378.114288, 26.0], [380.158997, 10.0], [420.131104, 438.0], [421.126587, 61.0], [462.200714, 34.0], [463.134399, 93.0], [464.136505, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Bromo-4H,5H-pyrrolo[1,2-a]quinoxalin-4-one (delta mass: 164.0565 Da; putative annotation: N/A; putative formula: C4H4N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:726", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351111", "EXTRACTSCAN": "29572", "SCANS": "29572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9124100000-28226346f99f77f58d7d"}, "peaks": [[61.985199, 210.0], [78.916199, 999.0], [79.952103, 53.0], [80.912498, 263.0], [83.042603, 53.0], [84.007202, 210.0], [89.019798, 53.0], [95.030602, 53.0], [96.952797, 158.0], [118.992798, 105.0], [130.080002, 53.0], [152.985703, 53.0], [166.010895, 45.0], [168.992004, 53.0], [181.051407, 53.0], [183.137497, 45.0], [198.989899, 45.0], [201.048996, 53.0], [214.966095, 53.0], [222.955597, 45.0], [230.992706, 53.0], [241.057999, 53.0], [243.023697, 53.0], [254.969406, 53.0], [258.014709, 53.0], [277.194885, 53.0], [279.02301, 53.0], [291.191193, 53.0], [297.132812, 53.0], [305.112305, 53.0], [313.237396, 53.0], [321.088806, 53.0], [329.243896, 53.0], [335.233093, 53.0], [337.093506, 53.0], [339.072906, 53.0], [343.070007, 53.0], [345.1008, 158.0], [355.323608, 105.0], [362.124512, 53.0], [379.035309, 53.0], [380.972198, 105.0], [381.128601, 53.0], [383.3349, 53.0], [389.165588, 53.0], [395.026398, 53.0], [409.124695, 53.0], [425.102997, 158.0], [425.26239, 105.0], [425.372498, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 443.1592 Da; putative annotation: N/A; putative formula: C24H21N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_D4:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351112", "EXTRACTSCAN": "29573", "SCANS": "29573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9710310000-85e6965c2d722c8e9e01"}, "peaks": [[58.911499, 154.0], [59.013199, 986.0], [71.013298, 591.0], [73.029297, 190.0], [74.755402, 160.0], [83.236, 182.0], [89.024101, 855.0], [89.272301, 194.0], [101.0242, 829.0], [102.795898, 161.0], [113.0242, 234.0], [119.035004, 216.0], [138.032806, 232.0], [153.056107, 999.0], [163.058502, 196.0], [214.502502, 196.0], [233.082794, 251.0], [404.149994, 269.0], [411.824188, 206.0], [419.171692, 822.0], [581.223816, 506.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 110.0734 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351113", "EXTRACTSCAN": "29574", "SCANS": "29574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9516000000-23fdabdfd1ce1b680590"}, "peaks": [[57.033298, 86.0], [59.012699, 225.0], [60.004299, 77.0], [69.0336, 101.0], [71.012703, 164.0], [72.992203, 383.0], [73.028397, 267.0], [75.007797, 577.0], [80.964104, 146.0], [83.012703, 109.0], [85.028397, 200.0], [87.007896, 416.0], [87.0438, 197.0], [95.049103, 83.0], [97.028397, 166.0], [99.006798, 121.0], [99.043701, 95.0], [99.575996, 107.0], [101.023102, 200.0], [107.049301, 76.0], [109.064903, 95.0], [110.023903, 128.0], [111.043999, 182.0], [113.023399, 187.0], [113.058998, 125.0], [115.039001, 138.0], [123.044701, 130.0], [123.081299, 89.0], [125.059303, 145.0], [127.038498, 127.0], [137.059601, 132.0], [141.055099, 150.0], [143.0336, 146.0], [151.075699, 84.0], [167.069199, 98.0], [181.085999, 114.0], [220.445999, 500.0], [251.803497, 92.0], [303.098602, 106.0], [303.138794, 265.0], [307.957092, 93.0], [311.117004, 258.0], [315.103302, 120.0], [329.086609, 157.0], [329.124786, 210.0], [347.090912, 347.0], [347.134186, 999.0], [347.17099, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 397.2248 Da; putative annotation: N/A; putative formula: C24H31NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-5-Neg_01_5817:scan:4695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351114", "EXTRACTSCAN": "29575", "SCANS": "29575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0202900000-58afdcdbd7abee14b817"}, "peaks": [[99.043503, 37.0], [100.017097, 84.0], [101.026001, 67.0], [102.028099, 39.0], [102.0989, 32.0], [103.000702, 66.0], [112.985802, 133.0], [113.024399, 189.0], [125.0252, 62.0], [126.029198, 68.0], [176.965897, 61.0], [233.597397, 29.0], [246.292099, 29.0], [249.768799, 29.0], [259.532501, 29.0], [264.028412, 30.0], [305.197815, 296.0], [333.130096, 39.0], [342.861115, 29.0], [343.962189, 32.0], [345.944214, 29.0], [362.941101, 118.0], [364.933411, 84.0], [414.865692, 29.0], [419.242615, 56.0], [436.993805, 29.0], [437.241699, 363.0], [438.247192, 203.0], [439.161896, 32.0], [439.246002, 61.0], [451.230988, 44.0], [478.822296, 39.0], [479.145203, 45.0], [479.251099, 999.0], [479.306793, 44.0], [479.366699, 30.0], [479.395813, 41.0], [479.609711, 50.0], [479.691101, 85.0], [479.742798, 38.0], [480.200012, 34.0], [480.255615, 233.0], [480.404907, 49.0], [480.433197, 29.0], [480.741211, 45.0], [480.818695, 39.0], [480.9729, 37.0], [481.260803, 60.0], [482.512207, 33.0], [501.94519, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 94.0598 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_04-03:scan:413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351115", "EXTRACTSCAN": "29576", "SCANS": "29576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-2910000000-23d671c560ef6f227304"}, "peaks": [[73.029198, 57.0], [77.576797, 49.0], [85.382401, 55.0], [85.7407, 48.0], [87.008598, 96.0], [87.056198, 311.0], [87.924896, 61.0], [93.045403, 53.0], [94.029701, 130.0], [96.969398, 118.0], [99.367699, 61.0], [102.948997, 76.0], [103.920097, 219.0], [105.776802, 58.0], [107.013496, 61.0], [108.045403, 70.0], [109.029404, 191.0], [112.694801, 58.0], [119.061302, 60.0], [121.029701, 143.0], [122.060997, 115.0], [135.447693, 65.0], [138.019897, 167.0], [138.056198, 152.0], [146.060593, 64.0], [146.938095, 51.0], [147.045395, 104.0], [149.187302, 60.0], [150.092499, 52.0], [150.802307, 55.0], [152.071899, 79.0], [163.088593, 73.0], [164.071899, 193.0], [168.028, 69.0], [168.612701, 59.0], [178.884903, 66.0], [178.994095, 48.0], [191.082703, 149.0], [192.066803, 999.0], [193.050995, 168.0], [193.070404, 151.0], [193.087601, 67.0], [193.907501, 80.0], [193.954697, 49.0], [194.082306, 134.0], [207.066803, 70.0], [235.061905, 69.0], [235.109497, 168.0], [236.056793, 298.0], [236.112106, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 429.299 Da; putative annotation: N/A; putative formula: C25H39N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.381000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060075:scan:3487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351116", "EXTRACTSCAN": "29577", "SCANS": "29577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0000190000-58121dc07facee910823"}, "peaks": [[163.726303, 60.0], [164.066498, 51.0], [164.185196, 54.0], [166.495102, 52.0], [166.755493, 49.0], [176.0186, 51.0], [202.391403, 63.0], [213.683701, 56.0], [230.515503, 59.0], [251.194595, 49.0], [297.959595, 61.0], [320.119995, 59.0], [338.571899, 57.0], [359.296387, 107.0], [369.170502, 61.0], [407.543304, 49.0], [417.337006, 93.0], [433.253815, 56.0], [435.350311, 67.0], [461.230194, 60.0], [464.002411, 48.0], [486.693604, 63.0], [488.20459, 60.0], [493.353485, 205.0], [519.654785, 98.0], [519.692078, 52.0], [525.336914, 69.0], [525.402222, 62.0], [525.507385, 110.0], [525.563416, 74.0], [525.735901, 98.0], [525.859985, 264.0], [525.897522, 210.0], [525.939087, 324.0], [525.969299, 372.0], [526.008118, 154.0], [526.037903, 236.0], [526.177979, 70.0], [526.258179, 77.0], [526.338623, 60.0], [529.101929, 57.0], [551.35907, 129.0], [562.380127, 54.0], [565.226685, 59.0], [593.369629, 999.0], [594.37262, 331.0], [602.398499, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 5.9656 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Bot-T3-3-E186_IR002__326:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351117", "EXTRACTSCAN": "29578", "SCANS": "29578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9200000000-5c11c8717155277d7efc"}, "peaks": [[53.599998, 135.0], [55.553699, 128.0], [59.012199, 999.0], [63.676102, 159.0], [63.8713, 154.0], [70.282097, 168.0], [71.012199, 776.0], [75.664001, 147.0], [85.057404, 166.0], [89.023003, 382.0], [95.012299, 179.0], [101.022903, 228.0], [116.3302, 166.0], [142.201004, 180.0], [191.054504, 194.0], [215.031296, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 740.3118 Da; putative annotation: N/A; putative formula: C39H40N12O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.373000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096890_n:scan:988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351118", "EXTRACTSCAN": "29579", "SCANS": "29579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5690000000-fbf953bf5a8dee4e7cd2"}, "peaks": [[52.5807, 15.0], [59.012402, 294.0], [59.138802, 15.0], [65.596703, 18.0], [69.033302, 23.0], [71.012299, 56.0], [73.028099, 187.0], [85.027901, 49.0], [87.043404, 22.0], [89.023003, 129.0], [95.048698, 53.0], [99.0438, 158.0], [101.023102, 293.0], [103.038696, 110.0], [115.038902, 116.0], [116.2043, 18.0], [119.033798, 48.0], [121.064499, 39.0], [131.033997, 101.0], [143.033798, 197.0], [145.049805, 24.0], [149.450394, 18.0], [163.059906, 167.0], [163.150604, 19.0], [175.096893, 50.0], [189.128296, 98.0], [205.070999, 232.0], [207.138504, 489.0], [209.527405, 17.0], [233.1194, 23.0], [251.128906, 999.0], [269.141998, 27.0], [298.778198, 17.0], [431.792603, 20.0], [450.050903, 22.0], [577.25177, 92.0], [693.132324, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Deoxy-1-(methylamino)-D-galactitol (delta mass: 341.0992 Da; putative annotation: N/A; putative formula: C12H27NO2P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:3138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351119", "EXTRACTSCAN": "29580", "SCANS": "29580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9701000000-00d2517418701af99194"}, "peaks": [[50.4739, 37.0], [50.6562, 43.0], [57.0345, 132.0], [59.013901, 335.0], [68.995697, 94.0], [71.013901, 550.0], [83.014, 70.0], [84.021698, 61.0], [85.029602, 713.0], [89.024498, 78.0], [93.971603, 41.0], [95.013802, 177.0], [102.9571, 52.0], [112.396202, 45.0], [112.624901, 40.0], [112.985703, 85.0], [113.024597, 999.0], [116.563797, 46.0], [117.134903, 42.0], [145.029694, 86.0], [151.669205, 50.0], [165.092194, 176.0], [176.087906, 51.0], [179.108307, 141.0], [196.885895, 46.0], [227.071701, 78.0], [305.44281, 51.0], [312.389404, 48.0], [318.45401, 57.0], [341.536011, 65.0], [355.175812, 51.0], [358.047485, 48.0], [399.991211, 48.0], [417.999695, 55.0], [427.662506, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 74.0583 Da; putative annotation: N/A; putative formula: CH6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_VU-038828240_L_194_NEG_16Oct16_Lola-WCSH8005:scan:286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351120", "EXTRACTSCAN": "29581", "SCANS": "29581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1590000000-3c2f010ad4133ad47492"}, "peaks": [[57.202499, 14.0], [59.143299, 11.0], [73.147598, 21.0], [87.161301, 127.0], [95.271698, 16.0], [97.183098, 11.0], [99.1754, 28.0], [101.117401, 25.0], [113.186501, 33.0], [127.119904, 58.0], [137.158096, 23.0], [139.167999, 12.0], [143.1474, 38.0], [145.016907, 109.0], [153.032303, 71.0], [155.164001, 84.0], [157.039795, 15.0], [161.108093, 38.0], [169.160995, 12.0], [171.140594, 48.0], [173.084198, 16.0], [179.207901, 18.0], [183.103104, 13.0], [184.261795, 10.0], [185.068695, 98.0], [195.461807, 14.0], [197.208298, 69.0], [199.093903, 123.0], [201.134903, 101.0], [215.123306, 269.0], [217.344604, 38.0], [223.153702, 15.0], [224.977707, 11.0], [231.122192, 13.0], [241.117905, 999.0], [258.946289, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 67.9899 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_502:scan:6439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351121", "EXTRACTSCAN": "29582", "SCANS": "29582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1890000000-2bc50e0769a24360b646"}, "peaks": [[68.888, 51.0], [69.251099, 54.0], [80.2285, 55.0], [90.8452, 63.0], [91.018898, 116.0], [102.988503, 90.0], [105.266998, 66.0], [135.008499, 138.0], [143.050003, 141.0], [155.069702, 59.0], [159.045395, 113.0], [163.363998, 59.0], [171.045105, 227.0], [182.037094, 136.0], [183.045197, 158.0], [198.033096, 176.0], [199.039993, 126.0], [206.689407, 64.0], [226.027206, 575.0], [227.035095, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309003 Sinapoylhexoside (isomer of 955) (delta mass: 309.1575 Da; putative annotation: N/A; putative formula: C16H23NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "694.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3167", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351122", "EXTRACTSCAN": "29583", "SCANS": "29583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-e5b2dbacad947d012aef"}, "peaks": [[179.071396, 18.0], [190.0242, 17.0], [190.026596, 24.0], [190.029099, 20.0], [205.036804, 19.0], [205.039597, 51.0], [205.042404, 183.0], [205.045197, 489.0], [205.048004, 819.0], [205.050797, 999.0], [205.053604, 737.0], [205.056305, 416.0], [205.059097, 131.0], [205.061905, 36.0], [206.048401, 25.0], [206.051193, 42.0], [206.054001, 53.0], [206.056793, 41.0], [206.059601, 24.0], [221.079407, 19.0], [221.082504, 23.0], [223.050293, 20.0], [223.053406, 67.0], [223.056595, 136.0], [223.059692, 208.0], [223.062897, 203.0], [223.066101, 130.0], [223.069199, 62.0], [223.072403, 17.0], [247.054596, 38.0], [247.058197, 63.0], [247.061905, 72.0], [247.065598, 51.0], [247.069305, 27.0], [265.063995, 21.0], [265.068115, 35.0], [265.072205, 44.0], [265.076294, 32.0], [265.080414, 18.0], [294.127991, 21.0], [294.132812, 32.0], [294.137604, 31.0], [294.142395, 20.0], [325.089508, 24.0], [325.095093, 25.0], [385.1026, 33.0], [385.109711, 52.0], [385.116913, 56.0], [385.124115, 37.0], [385.131195, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Volemitol (delta mass: 262.0996 Da; putative annotation: N/A; putative formula: C11H22N2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H8:scan:1031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351123", "EXTRACTSCAN": "29584", "SCANS": "29584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-4910100000-091c1d32d08bf7ef4854"}, "peaks": [[57.769699, 136.0], [59.013199, 899.0], [71.013397, 466.0], [85.007599, 215.0], [85.029404, 159.0], [87.044601, 168.0], [89.0242, 404.0], [99.008598, 192.0], [101.0242, 311.0], [111.081596, 261.0], [118.924202, 228.0], [119.079697, 164.0], [121.722397, 171.0], [125.097397, 999.0], [149.097702, 220.0], [159.137497, 165.0], [165.0923, 313.0], [166.444397, 183.0], [167.108002, 362.0], [173.082703, 291.0], [185.119293, 327.0], [187.097702, 787.0], [193.065704, 154.0], [211.098007, 299.0], [261.136505, 230.0], [293.118713, 300.0], [473.181396, 773.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 183.054 Da; putative annotation: N/A; putative formula: C9H13NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_3_3:scan:2577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351124", "EXTRACTSCAN": "29585", "SCANS": "29585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2975800000-e8c1d6127ef1a81d0182"}, "peaks": [[59.013401, 78.0], [61.984501, 161.0], [85.0327, 47.0], [89.023499, 48.0], [101.023003, 385.0], [113.024902, 54.0], [119.0345, 111.0], [134.046997, 177.0], [161.046295, 194.0], [179.057007, 581.0], [221.067993, 797.0], [263.076111, 373.0], [323.096405, 184.0], [367.9151, 98.0], [383.112701, 250.0], [383.129791, 350.0], [424.115814, 999.0], [434.134186, 319.0], [463.982605, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 481.4489 Da; putative annotation: N/A; putative formula: C30H59NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.484000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep3:scan:4600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351125", "EXTRACTSCAN": "29586", "SCANS": "29586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8500109000-2139865cb3d7b8edd8b7"}, "peaks": [[57.0336, 21.0], [59.012798, 103.0], [61.987499, 11.0], [71.012901, 263.0], [72.992104, 57.0], [74.942001, 30.0], [75.007797, 52.0], [75.265099, 11.0], [77.793999, 11.0], [85.028603, 204.0], [87.007896, 91.0], [89.023499, 71.0], [99.007896, 38.0], [101.023598, 12.0], [103.0028, 24.0], [113.023697, 394.0], [113.085999, 12.0], [117.0186, 19.0], [131.034607, 19.0], [157.013199, 13.0], [169.159393, 27.0], [175.024307, 28.0], [193.034897, 34.0], [240.197205, 10.0], [247.698395, 11.0], [303.3638, 103.0], [433.251312, 12.0], [480.444, 24.0], [498.452087, 87.0], [656.474182, 29.0], [674.485229, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 86.0366 Da; putative annotation: .gamma.-Hydroxybutyric acid; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:1651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351126", "EXTRACTSCAN": "29587", "SCANS": "29587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-9368000000-03e754bce2a825ed0d53"}, "peaks": [[53.4151, 68.0], [54.1572, 70.0], [59.012402, 247.0], [71.012497, 353.0], [75.082497, 69.0], [85.028, 135.0], [89.023201, 75.0], [99.072601, 68.0], [101.022903, 232.0], [103.143402, 69.0], [124.112602, 82.0], [136.967499, 68.0], [251.113403, 680.0], [270.302002, 91.0], [348.493805, 68.0], [383.155609, 999.0], [429.048615, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 144.0421 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T20_Final:scan:4980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351127", "EXTRACTSCAN": "29588", "SCANS": "29588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9j-9530000000-42b711e4ec8d3f509466"}, "peaks": [[51.288601, 36.0], [56.559299, 38.0], [59.013199, 876.0], [60.016602, 39.0], [61.229198, 44.0], [63.904499, 44.0], [67.091202, 42.0], [68.5569, 49.0], [71.013298, 479.0], [71.2696, 42.0], [80.392601, 45.0], [82.3004, 48.0], [87.564102, 44.0], [88.539597, 47.0], [89.024101, 999.0], [91.914101, 81.0], [95.013702, 44.0], [99.0243, 50.0], [101.0242, 584.0], [101.9627, 46.0], [102.027802, 56.0], [103.212097, 48.0], [108.123703, 50.0], [112.927597, 43.0], [113.024597, 198.0], [117.18, 53.0], [119.034897, 400.0], [120.832397, 54.0], [137.598099, 57.0], [143.035294, 54.0], [163.334702, 51.0], [167.526901, 54.0], [187.758606, 47.0], [189.092606, 98.0], [207.030106, 53.0], [236.529297, 53.0], [273.524414, 61.0], [295.103302, 991.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 697.6242 Da; putative annotation: N/A; putative formula: C43H79N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351128", "EXTRACTSCAN": "29589", "SCANS": "29589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fer-9701003000-2c870c5703cab55f9dae"}, "peaks": [[71.012802, 625.0], [73.028503, 19.0], [83.012802, 24.0], [85.028503, 41.0], [87.007797, 29.0], [88.039398, 15.0], [89.023499, 999.0], [95.012901, 31.0], [101.023598, 700.0], [113.023697, 300.0], [119.034401, 262.0], [131.0345, 48.0], [143.034698, 66.0], [149.045395, 24.0], [161.045395, 43.0], [179.056, 56.0], [239.238205, 44.0], [278.24881, 13.0], [280.264099, 105.0], [290.248688, 13.0], [308.259094, 36.0], [323.331512, 77.0], [351.326508, 20.0], [353.341888, 18.0], [369.337189, 57.0], [394.368713, 101.0], [604.608704, 12.0], [614.591675, 11.0], [632.600098, 478.0], [650.610718, 101.0], [812.664307, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 230.0946 Da; putative annotation: N/A; putative formula: C14H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2481", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351129", "EXTRACTSCAN": "29590", "SCANS": "29590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9620000000-c4466025f4536f8c1904"}, "peaks": [[55.018002, 215.0], [57.0336, 252.0], [59.012901, 951.0], [71.012901, 815.0], [72.992104, 590.0], [73.028503, 999.0], [75.007896, 493.0], [85.028702, 515.0], [87.008003, 441.0], [87.044098, 249.0], [89.023399, 582.0], [95.049202, 198.0], [97.028603, 612.0], [99.007698, 250.0], [99.043999, 379.0], [101.023201, 441.0], [110.089996, 164.0], [111.007797, 255.0], [111.044197, 312.0], [113.023697, 448.0], [121.064903, 252.0], [123.044601, 390.0], [125.0242, 206.0], [125.059601, 221.0], [127.0392, 367.0], [131.034393, 190.0], [137.060593, 334.0], [151.075394, 191.0], [153.054703, 163.0], [153.092194, 209.0], [155.070801, 235.0], [163.075806, 311.0], [165.092896, 191.0], [175.075195, 228.0], [193.087006, 194.0], [217.088806, 215.0], [219.103607, 212.0], [219.763702, 376.0], [219.789993, 903.0], [233.116302, 206.0], [247.101196, 155.0], [319.155792, 266.0], [337.169586, 219.0], [416.598114, 206.0], [441.178009, 603.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 346.1042 Da; putative annotation: N/A; putative formula: C12H19N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El2243_24:scan:4295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351130", "EXTRACTSCAN": "29591", "SCANS": "29591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6910000000-db60b4cce2e189642f11"}, "peaks": [[57.033501, 64.0], [71.012802, 17.0], [83.012703, 23.0], [84.020401, 15.0], [85.011803, 12.0], [85.028397, 999.0], [85.041199, 20.0], [86.031799, 21.0], [111.007599, 145.0], [123.043999, 40.0], [127.038803, 14.0], [129.018204, 468.0], [130.021896, 10.0], [136.051605, 13.0], [147.028793, 134.0], [154.997299, 10.0], [167.033905, 234.0], [173.008102, 142.0], [177.054794, 10.0], [191.018799, 102.0], [195.065308, 225.0], [207.065094, 15.0], [235.060501, 59.0], [263.091705, 47.0], [297.060303, 51.0], [325.09259, 47.0], [341.050812, 45.0], [369.081604, 30.0], [387.09259, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 101.9399 Da; putative annotation: N/A; putative formula: C2H-2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096847_n:scan:160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351131", "EXTRACTSCAN": "29592", "SCANS": "29592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9200000000-8a5baf74518ff3747d84"}, "peaks": [[50.730099, 23.0], [50.9552, 22.0], [52.434299, 22.0], [57.032799, 38.0], [59.012299, 51.0], [66.636597, 24.0], [71.012199, 91.0], [74.915604, 27.0], [85.027901, 55.0], [87.007301, 68.0], [89.022903, 73.0], [95.6576, 27.0], [96.958702, 999.0], [98.954102, 33.0], [101.022797, 71.0], [111.007599, 30.0], [113.023102, 150.0], [118.940598, 37.0], [151.0392, 36.0], [153.149902, 25.0], [161.044006, 57.0], [170.701096, 29.0], [179.056396, 47.0], [323.099792, 85.0], [442.666107, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenylosuccinic acid (delta mass: 97.9763 Da; putative annotation: N/A; putative formula: C2H-2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "560.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC1-0803-NEG:scan:3062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351132", "EXTRACTSCAN": "29593", "SCANS": "29593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900000-a0cbb505833e4d4d0c1a"}, "peaks": [[96.959396, 64.0], [250.061996, 153.0], [462.059814, 481.0], [462.077209, 999.0], [462.096588, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 144.1639 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:BLK04_NEG:scan:4010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351133", "EXTRACTSCAN": "29594", "SCANS": "29594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7339000000-55f639854bdd00df48b1"}, "peaks": [[52.519798, 23.0], [54.304199, 17.0], [59.012501, 196.0], [71.012398, 387.0], [73.028099, 31.0], [83.012604, 36.0], [85.028099, 251.0], [87.0075, 30.0], [89.023003, 76.0], [95.012497, 90.0], [99.0075, 35.0], [101.022797, 64.0], [113.023003, 415.0], [161.0439, 55.0], [170.879898, 19.0], [199.169296, 43.0], [201.314407, 18.0], [207.478806, 23.0], [209.028397, 22.0], [252.582993, 27.0], [255.232605, 514.0], [255.259506, 22.0], [308.73819, 21.0], [314.279388, 19.0], [323.098206, 999.0], [323.165985, 59.0], [323.22049, 285.0], [323.255402, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 121.0647 Da; putative annotation: N/A; putative formula: C6H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D007d0:scan:3414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351134", "EXTRACTSCAN": "29595", "SCANS": "29595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6932000000-dad8c390d842a551ebee"}, "peaks": [[56.874901, 94.0], [60.5863, 92.0], [65.013, 245.0], [66.0084, 292.0], [67.856201, 109.0], [71.3685, 103.0], [75.313904, 120.0], [82.039497, 150.0], [90.256599, 103.0], [97.347702, 110.0], [104.917198, 98.0], [106.039803, 999.0], [107.0354, 111.0], [120.055603, 149.0], [131.035294, 135.0], [132.055893, 139.0], [145.050903, 152.0], [159.067093, 154.0], [214.920303, 125.0], [223.074997, 122.0], [237.091995, 142.0], [239.105194, 145.0], [277.121307, 118.0], [292.133209, 143.0], [303.727814, 130.0], [304.129913, 162.0], [319.14209, 143.0], [346.156006, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 29.9742 Da; putative annotation: N/A; putative formula: H-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:2986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351135", "EXTRACTSCAN": "29596", "SCANS": "29596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-3922000000-71ec342912d568b0d82d"}, "peaks": [[56.116402, 57.0], [56.779099, 44.0], [57.078098, 51.0], [59.013199, 148.0], [66.967102, 57.0], [71.013298, 85.0], [78.986397, 49.0], [79.830704, 58.0], [80.520798, 54.0], [81.987602, 55.0], [89.004898, 58.0], [89.0242, 114.0], [101.0243, 77.0], [113.042603, 56.0], [122.461197, 55.0], [123.008797, 147.0], [125.024399, 218.0], [130.545303, 58.0], [132.959396, 107.0], [133.560699, 76.0], [151.003693, 259.0], [169.014297, 999.0], [170.017502, 134.0], [211.024994, 167.0], [213.824997, 61.0], [219.816895, 60.0], [236.045197, 57.0], [265.902313, 66.0], [271.04599, 148.0], [283.088501, 66.0], [297.6203, 65.0], [315.08551, 64.0], [331.0672, 517.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 106.0783 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1077", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351136", "EXTRACTSCAN": "29597", "SCANS": "29597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9602000000-c1f33f8dd9e9a13b14cc"}, "peaks": [[52.670898, 52.0], [57.033501, 257.0], [59.012901, 342.0], [71.012901, 104.0], [72.991997, 138.0], [73.028503, 210.0], [75.007698, 116.0], [83.049301, 109.0], [85.028603, 187.0], [87.007698, 999.0], [87.044197, 103.0], [89.023499, 76.0], [95.049301, 77.0], [97.028397, 125.0], [97.064796, 215.0], [99.007698, 49.0], [99.044098, 218.0], [101.023499, 133.0], [111.007599, 325.0], [111.0439, 111.0], [113.023003, 85.0], [113.0597, 145.0], [115.039001, 84.0], [116.927803, 66.0], [123.080803, 85.0], [125.059799, 172.0], [127.039299, 326.0], [129.054901, 86.0], [135.080902, 48.0], [139.039307, 71.0], [139.075897, 117.0], [143.070602, 136.0], [151.076096, 69.0], [157.050507, 55.0], [159.065598, 51.0], [160.841293, 162.0], [165.091003, 54.0], [167.070297, 87.0], [185.081406, 63.0], [215.056595, 64.0], [219.408005, 132.0], [219.434006, 106.0], [311.151398, 77.0], [313.131287, 64.0], [323.718994, 53.0], [329.15979, 158.0], [369.304596, 47.0], [373.106903, 105.0], [373.151794, 290.0], [373.192291, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:7_b1t1_Nrp:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351137", "EXTRACTSCAN": "29598", "SCANS": "29598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0970000000-fdc483ed16826697715f"}, "peaks": [[58.028599, 19.0], [68.997101, 36.0], [87.007797, 12.0], [101.038399, 40.0], [107.060997, 11.0], [115.054298, 21.0], [116.049599, 35.0], [117.033897, 17.0], [117.069801, 13.0], [118.065201, 40.0], [125.010597, 21.0], [130.041397, 15.0], [131.049103, 36.0], [144.0448, 211.0], [144.626907, 11.0], [145.065094, 40.0], [146.060394, 74.0], [156.0578, 10.0], [157.052307, 24.0], [158.036697, 30.0], [160.076401, 35.0], [161.060303, 171.0], [170.060593, 36.0], [171.044296, 33.0], [172.039703, 49.0], [172.075806, 52.0], [172.092194, 10.0], [173.047394, 36.0], [173.060699, 27.0], [174.055496, 86.0], [188.071106, 141.0], [189.055206, 19.0], [198.055801, 12.0], [199.946304, 11.0], [201.042801, 999.0], [216.065002, 101.0], [216.113998, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 36.8935 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.822000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_19:scan:4552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351138", "EXTRACTSCAN": "29599", "SCANS": "29599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0790000000-19e3bc95e29adbc5d3a2"}, "peaks": [[67.112503, 56.0], [67.1166, 60.0], [99.853798, 54.0], [112.075302, 52.0], [112.986397, 68.0], [134.888794, 463.0], [134.901993, 262.0], [136.885193, 302.0], [136.898697, 214.0], [146.429901, 91.0], [184.872803, 99.0], [218.929703, 70.0], [219.830399, 729.0], [219.857895, 999.0], [239.446899, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 43.9132 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.959000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_15_st2a_FR_0h_5ul_ddms2:scan:892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351139", "EXTRACTSCAN": "29600", "SCANS": "29600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9400000000-7bf5a28c5c9100d9d591"}, "peaks": [[54.307598, 37.0], [57.0336, 62.0], [59.012901, 512.0], [60.599201, 36.0], [61.9874, 999.0], [68.9618, 35.0], [71.012901, 267.0], [72.992104, 327.0], [73.028503, 90.0], [75.007698, 195.0], [82.063004, 34.0], [85.028603, 157.0], [87.007797, 87.0], [89.023399, 98.0], [96.395203, 40.0], [99.007698, 57.0], [101.023499, 87.0], [102.960999, 38.0], [103.002701, 266.0], [113.023499, 216.0], [120.056, 41.0], [120.949898, 39.0], [129.018494, 123.0], [130.040405, 71.0], [131.033997, 52.0], [135.029099, 55.0], [139.208206, 38.0], [147.029297, 203.0], [157.458801, 42.0], [164.963303, 259.0], [165.422302, 38.0], [192.958694, 54.0], [193.034805, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 300.1323 Da; putative annotation: N/A; putative formula: C13H20N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351140", "EXTRACTSCAN": "29601", "SCANS": "29601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1070-9730100000-64069b71f39193e7204d"}, "peaks": [[55.0182, 51.0], [58.005402, 51.0], [59.010201, 41.0], [59.013199, 999.0], [71.013397, 772.0], [72.992798, 124.0], [73.029198, 47.0], [83.013603, 32.0], [85.029099, 98.0], [87.008698, 56.0], [89.0242, 530.0], [92.044197, 38.0], [95.013901, 61.0], [98.024696, 27.0], [99.008797, 104.0], [99.926003, 44.0], [101.021797, 544.0], [103.917397, 50.0], [113.0158, 190.0], [119.019699, 255.0], [123.931999, 27.0], [124.025597, 34.0], [136.026199, 44.0], [138.042099, 57.0], [143.021698, 27.0], [152.022293, 66.0], [153.030106, 224.0], [154.037292, 64.0], [164.022797, 48.0], [165.043793, 172.0], [166.039703, 55.0], [168.055099, 155.0], [174.045502, 45.0], [178.040405, 124.0], [179.046097, 49.0], [180.055801, 118.0], [188.061203, 42.0], [192.057098, 72.0], [206.075607, 32.0], [208.054703, 77.0], [209.062302, 71.0], [233.088898, 58.0], [235.068497, 90.0], [238.091904, 73.0], [250.094193, 235.0], [265.119293, 368.0], [266.122406, 37.0], [283.13031, 177.0], [445.183289, 374.0], [446.188385, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:LU092752 Indole-3-butyric acid|4-(1H-indol-3-yl)butanoic acid (delta mass: 66.9793 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_22LM_BESC-285-Clat-LM_1_Rg80to1200-CE102040-leaf-S1_Run48:scan:1025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351141", "EXTRACTSCAN": "29602", "SCANS": "29602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0910000000-f8bf1123ec08048b7904"}, "peaks": [[108.021797, 19.0], [109.029503, 999.0], [109.034103, 31.0], [109.036201, 25.0], [159.029999, 53.0], [173.502808, 36.0], [202.078796, 172.0], [202.095993, 46.0], [223.082596, 17.0], [269.087585, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 11.963 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:10542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351142", "EXTRACTSCAN": "29603", "SCANS": "29603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-7983000000-7d4156d093d02e322b8d"}, "peaks": [[50.152401, 66.0], [51.1437, 60.0], [51.9482, 71.0], [52.404099, 60.0], [54.331501, 65.0], [57.3862, 65.0], [58.767399, 58.0], [81.826202, 87.0], [83.050003, 256.0], [90.867302, 75.0], [91.9133, 240.0], [93.355598, 66.0], [94.908096, 71.0], [95.150002, 70.0], [105.737198, 84.0], [107.021698, 74.0], [108.196701, 79.0], [121.029602, 182.0], [131.046402, 97.0], [145.065903, 99.0], [149.323807, 87.0], [151.076996, 80.0], [157.647995, 73.0], [164.080505, 77.0], [171.103195, 196.0], [175.675293, 77.0], [177.056198, 82.0], [189.0923, 171.0], [189.401306, 85.0], [193.918106, 82.0], [201.113297, 175.0], [209.118195, 112.0], [217.050507, 999.0], [235.133698, 110.0], [262.393097, 76.0], [273.076111, 77.0], [304.141388, 92.0], [309.113586, 173.0], [339.087585, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 962.6909 Da; putative annotation: N/A; putative formula: C66H94N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1123.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351143", "EXTRACTSCAN": "29604", "SCANS": "29604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-9723020001-6b85cb6cbf573264c87a"}, "peaks": [[71.012299, 753.0], [73.028, 668.0], [81.684799, 74.0], [83.012398, 187.0], [85.028, 446.0], [89.023003, 115.0], [91.943703, 233.0], [99.007202, 209.0], [101.023003, 999.0], [113.022903, 329.0], [125.049896, 70.0], [126.559402, 73.0], [127.0196, 73.0], [143.106506, 297.0], [161.044495, 136.0], [161.334595, 74.0], [172.759903, 75.0], [209.190598, 206.0], [246.735703, 73.0], [247.133194, 371.0], [321.278503, 90.0], [323.295013, 162.0], [327.292389, 88.0], [353.949188, 73.0], [365.707886, 88.0], [369.300995, 581.0], [446.201599, 82.0], [531.351501, 170.0], [549.364319, 647.0], [626.110107, 79.0], [642.084717, 82.0], [859.096924, 83.0], [901.662781, 435.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 80.0628 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_G6:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351144", "EXTRACTSCAN": "29605", "SCANS": "29605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-8920000000-2d32b919ec0f4989ea56"}, "peaks": [[51.6422, 46.0], [54.573799, 44.0], [57.033901, 302.0], [59.013199, 999.0], [67.553001, 51.0], [68.761101, 49.0], [71.119598, 55.0], [73.029198, 57.0], [78.479797, 59.0], [83.050201, 238.0], [85.029404, 113.0], [97.0662, 81.0], [99.045403, 131.0], [101.061401, 112.0], [111.081902, 241.0], [125.061699, 262.0], [126.417702, 61.0], [136.203506, 67.0], [149.477203, 69.0], [151.076706, 73.0], [151.113007, 379.0], [153.092896, 112.0], [169.123199, 395.0], [171.103699, 117.0], [180.043701, 199.0], [195.103806, 248.0], [213.113693, 684.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-DEOXYGUANOSINE 5'-MONOPHOSPHATE (delta mass: 116.0112 Da; putative annotation: N/A; putative formula: C4H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV1_3:scan:1374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351145", "EXTRACTSCAN": "29606", "SCANS": "29606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9111000000-5005c2599caa3da9d5ea"}, "peaks": [[69.377403, 16.0], [72.953201, 17.0], [77.839401, 12.0], [78.957397, 535.0], [96.9683, 999.0], [115.002602, 20.0], [134.045105, 107.0], [138.979095, 20.0], [145.815201, 14.0], [150.978806, 32.0], [178.146194, 14.0], [188.056503, 15.0], [192.989899, 34.0], [206.066895, 18.0], [211.002197, 55.0], [232.047501, 34.0], [250.0578, 111.0], [266.088409, 83.0], [275.3255, 14.0], [346.054504, 175.0], [364.088989, 35.0], [400.066803, 33.0], [444.058105, 38.0], [462.065186, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 42.9967 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Lo.pe._1-E,7_01_16855:scan:572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351146", "EXTRACTSCAN": "29607", "SCANS": "29607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2910000000-7a6ce92f63c7b10245a0"}, "peaks": [[47.1362, 123.0], [48.613602, 110.0], [56.5051, 172.0], [57.7924, 136.0], [65.291901, 104.0], [82.6092, 126.0], [84.289497, 91.0], [87.160103, 65.0], [99.338699, 130.0], [107.049698, 597.0], [108.028297, 104.0], [112.954201, 110.0], [114.972397, 71.0], [129.212402, 133.0], [132.700104, 123.0], [133.064697, 110.0], [134.876602, 68.0], [135.042999, 136.0], [142.090698, 107.0], [149.077698, 107.0], [150.065201, 172.0], [153.166199, 104.0], [154.705795, 149.0], [156.806503, 78.0], [170.522293, 68.0], [177.053207, 613.0], [177.101196, 253.0], [178.052399, 65.0], [179.035095, 999.0], [195.064499, 370.0], [196.135498, 120.0], [203.029297, 120.0], [222.947098, 68.0], [237.808807, 75.0], [239.057404, 438.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 24.9875 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:6258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351147", "EXTRACTSCAN": "29608", "SCANS": "29608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-ead9307a324d928f9cc8"}, "peaks": [[51.317299, 51.0], [56.2453, 59.0], [59.8568, 56.0], [62.786301, 55.0], [63.602901, 59.0], [66.183197, 52.0], [74.990501, 65.0], [75.478798, 52.0], [84.077003, 62.0], [86.097702, 52.0], [91.910004, 64.0], [119.050102, 104.0], [119.689499, 57.0], [121.596298, 59.0], [124.731201, 65.0], [130.569901, 65.0], [136.3526, 61.0], [136.991302, 94.0], [163.039993, 418.0], [164.043503, 70.0], [165.055695, 151.0], [191.034897, 999.0], [192.030304, 180.0], [192.038406, 155.0], [218.236206, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 326.0283 Da; putative annotation: N/A; putative formula: C14H14O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Ecoli_delta_80_metabolomics_neg:scan:456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351148", "EXTRACTSCAN": "29609", "SCANS": "29609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9583200000-1f5deb12ce6cc7b2b9e6"}, "peaks": [[55.305, 17.0], [78.958, 999.0], [96.968498, 159.0], [106.072899, 20.0], [108.5121, 23.0], [111.553596, 19.0], [125.034401, 104.0], [126.908401, 21.0], [146.677704, 18.0], [176.994995, 144.0], [180.906494, 56.0], [195.006104, 203.0], [198.917404, 149.0], [200.936401, 25.0], [217.615906, 174.0], [225.016098, 173.0], [240.928299, 81.0], [244.291794, 21.0], [254.944595, 31.0], [259.597107, 24.0], [278.943115, 24.0], [296.954498, 552.0], [303.281586, 43.0], [321.050415, 312.0], [338.964691, 52.0], [422.997711, 277.0], [465.008209, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 647.5685 Da; putative annotation: N/A; putative formula: C41H77NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "826.625000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14352:scan:6316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351149", "EXTRACTSCAN": "29610", "SCANS": "29610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3321103920-20ff2edcff7bc5865bbc"}, "peaks": [[59.012901, 417.0], [71.017601, 101.0], [89.025803, 216.0], [89.046402, 78.0], [101.024498, 138.0], [113.023499, 208.0], [119.034401, 236.0], [157.030197, 70.0], [161.045593, 108.0], [179.053604, 112.0], [182.9758, 64.0], [218.949005, 63.0], [248.958893, 127.0], [263.895599, 63.0], [280.921997, 65.0], [281.250793, 65.0], [282.931396, 60.0], [284.9328, 107.0], [286.939209, 152.0], [315.230011, 54.0], [321.279999, 58.0], [335.299194, 61.0], [348.907593, 100.0], [362.347595, 81.0], [364.342987, 60.0], [420.907593, 84.0], [432.290985, 63.0], [441.016113, 107.0], [488.88739, 51.0], [521.812805, 64.0], [618.580383, 346.0], [619.583984, 184.0], [621.586426, 67.0], [624.77887, 53.0], [648.545593, 50.0], [694.862427, 60.0], [747.319702, 58.0], [770.603882, 57.0], [779.624207, 67.0], [780.633484, 999.0], [781.456726, 50.0], [781.577087, 67.0], [781.633972, 632.0], [781.69342, 57.0], [782.286926, 54.0], [782.643799, 63.0], [783.485901, 51.0], [797.420593, 68.0], [826.640015, 480.0], [826.694885, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chromone-2-carboxylic acid (delta mass: 504.1848 Da; putative annotation: N/A; putative formula: C25H33N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351150", "EXTRACTSCAN": "29611", "SCANS": "29611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900001000-b99020744cba97a0f16b"}, "peaks": [[59.012402, 53.0], [61.637501, 10.0], [71.012497, 48.0], [85.027901, 17.0], [92.0336, 13.0], [93.700897, 12.0], [101.0233, 22.0], [113.022797, 46.0], [116.927002, 19.0], [117.033401, 140.0], [119.048798, 54.0], [135.044296, 88.0], [145.028503, 999.0], [153.054596, 36.0], [161.023697, 58.0], [163.0392, 82.0], [222.999893, 12.0], [297.102112, 15.0], [435.87851, 13.0], [461.164703, 42.0], [503.176086, 113.0], [649.216125, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 603.6412 Da; putative annotation: N/A; putative formula: C40H81N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "862.664000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Sept_m20:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351151", "EXTRACTSCAN": "29612", "SCANS": "29612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-9632000010-406ff9cc93074be1a68b"}, "peaks": [[69.4776, 47.0], [69.481598, 240.0], [71.0084, 204.0], [77.199799, 19.0], [78.954803, 999.0], [89.0215, 158.0], [96.968697, 89.0], [99.924797, 27.0], [100.932503, 33.0], [101.023499, 82.0], [113.023697, 45.0], [115.9198, 342.0], [116.920197, 31.0], [116.927597, 201.0], [119.033897, 48.0], [122.770203, 24.0], [128.034698, 39.0], [144.922104, 35.0], [152.995193, 135.0], [159.559692, 23.0], [164.875198, 22.0], [166.600601, 20.0], [168.042496, 45.0], [183.011307, 135.0], [196.271194, 22.0], [222.999695, 30.0], [241.011993, 130.0], [255.2323, 37.0], [259.901703, 20.0], [279.232697, 136.0], [280.237488, 36.0], [281.249115, 89.0], [283.265411, 164.0], [297.153412, 135.0], [302.472198, 21.0], [303.234009, 42.0], [307.263306, 33.0], [307.472595, 23.0], [308.696991, 23.0], [309.314911, 52.0], [325.184692, 338.0], [326.189392, 34.0], [410.363495, 125.0], [418.323303, 25.0], [664.73999, 23.0], [800.667114, 51.0], [816.659912, 102.0], [817.661011, 40.0], [861.554504, 49.0], [862.556213, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 220.0578 Da; putative annotation: N/A; putative formula: C8H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-rf:scan:6020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351152", "EXTRACTSCAN": "29613", "SCANS": "29613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rx-0914321100-3e807e8dc05d3ad7ffc6"}, "peaks": [[61.986301, 147.0], [89.021103, 93.0], [101.020103, 147.0], [113.021698, 93.0], [119.026497, 53.0], [141.007706, 240.0], [143.029205, 93.0], [159.022003, 53.0], [161.045197, 999.0], [179.052307, 546.0], [189.046005, 53.0], [192.992905, 53.0], [214.035599, 53.0], [214.988602, 53.0], [221.056198, 53.0], [263.068695, 93.0], [281.087799, 186.0], [309.096985, 53.0], [323.088715, 53.0], [341.107208, 679.0], [383.103607, 413.0], [404.962006, 53.0], [425.117096, 346.0], [443.136597, 186.0], [453.135895, 147.0], [483.030487, 53.0], [498.083313, 53.0], [498.877197, 53.0], [502.868591, 53.0], [503.152191, 186.0], [514.989197, 53.0], [531.137024, 53.0], [549.1698, 53.0], [576.079773, 53.0], [577.142822, 53.0], [581.116821, 53.0], [584.880127, 53.0], [598.967224, 53.0], [600.994812, 53.0], [604.804504, 53.0], [608.806519, 53.0], [612.936584, 53.0], [619.523376, 53.0], [635.198181, 53.0], [640.899475, 53.0], [663.0, 53.0], [679.120605, 53.0], [705.193909, 93.0], [723.214172, 240.0], [723.361572, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 178.0745 Da; putative annotation: N/A; putative formula: C9H10N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab9_A15M_Neg_MS2_rep3:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351153", "EXTRACTSCAN": "29614", "SCANS": "29614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dm-4693000000-bbf0aa49db48ab43b22c"}, "peaks": [[59.013199, 203.0], [71.013397, 300.0], [72.992798, 101.0], [73.029099, 109.0], [80.964996, 86.0], [83.013603, 113.0], [85.029404, 176.0], [87.008598, 150.0], [89.024399, 186.0], [90.933502, 122.0], [96.960197, 92.0], [101.024597, 243.0], [109.029602, 120.0], [111.009003, 211.0], [113.024696, 191.0], [123.045601, 102.0], [125.024498, 93.0], [127.040497, 85.0], [129.019501, 297.0], [141.019196, 87.0], [151.039993, 86.0], [161.0457, 86.0], [163.061203, 188.0], [169.050903, 95.0], [171.030106, 111.0], [175.087997, 137.0], [187.087997, 117.0], [189.103806, 102.0], [191.071503, 90.0], [191.108002, 100.0], [207.114105, 79.0], [219.1138, 290.0], [231.051193, 103.0], [232.085403, 81.0], [233.093201, 147.0], [235.097702, 99.0], [235.109299, 89.0], [247.108795, 210.0], [253.072205, 80.0], [253.108704, 83.0], [263.077393, 999.0], [279.099609, 76.0], [295.103699, 670.0], [297.095612, 177.0], [297.110199, 115.0], [340.796692, 171.0], [341.053589, 272.0], [341.085114, 645.0], [341.123993, 139.0], [341.137695, 106.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"FRUCTOSE 1,6-BIPHOSPHATE\"\" (delta mass: 98.083 Da; putative annotation: N/A; putative formula: C5H10N2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1688_Naive_spleen_P79_1_20200814205528:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351154", "EXTRACTSCAN": "29615", "SCANS": "29615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000000000-e30bd5da7c21e4c13345"}, "peaks": [[53.645599, 52.0], [55.6581, 54.0], [69.516602, 307.0], [69.519798, 63.0], [74.477699, 46.0], [78.568901, 47.0], [78.954903, 486.0], [96.5401, 147.0], [96.968597, 999.0], [124.006302, 58.0], [168.990295, 110.0], [241.013199, 67.0], [293.873596, 55.0], [338.983887, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 275.0024 Da; putative annotation: N/A; putative formula: C7H5N3O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351155", "EXTRACTSCAN": "29616", "SCANS": "29616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5926700000-752d854e78796fdc286c"}, "peaks": [[59.013699, 198.0], [71.013702, 33.0], [78.959198, 107.0], [79.957497, 79.0], [80.965103, 37.0], [83.014, 41.0], [89.024498, 374.0], [96.959801, 36.0], [96.969498, 16.0], [100.040497, 144.0], [101.024498, 366.0], [109.029503, 13.0], [113.0242, 11.0], [119.035103, 722.0], [125.0243, 13.0], [126.055901, 11.0], [142.051193, 85.0], [146.576004, 11.0], [152.995499, 27.0], [154.051102, 75.0], [160.061493, 12.0], [164.986404, 21.0], [166.050705, 21.0], [168.065994, 14.0], [184.062195, 40.0], [202.072601, 44.0], [206.996902, 15.0], [220.072098, 12.0], [220.082901, 181.0], [221.832001, 16.0], [225.007706, 74.0], [225.087204, 13.0], [241.001495, 28.0], [274.092896, 20.0], [283.048096, 33.0], [299.043396, 26.0], [315.037415, 28.0], [317.055603, 56.0], [334.113007, 19.0], [345.050293, 999.0], [345.128906, 23.0], [359.064911, 16.0], [394.135498, 18.0], [431.087402, 161.0], [463.057892, 14.0], [480.061401, 145.0], [495.082611, 985.0], [495.151794, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(3-Formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid (delta mass: 135.0565 Da; putative annotation: N/A; putative formula: C3H10N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF7-07312018-3:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351156", "EXTRACTSCAN": "29617", "SCANS": "29617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0791000000-ad8aa756ab0a3640d0e1"}, "peaks": [[108.0429, 61.0], [120.0868, 61.0], [121.0494, 61.0], [126.9757, 61.0], [130.965897, 61.0], [134.056702, 61.0], [135.910095, 61.0], [136.079697, 121.0], [144.229507, 61.0], [146.052704, 61.0], [147.772293, 61.0], [160.020096, 61.0], [161.078995, 61.0], [162.087494, 61.0], [162.922501, 61.0], [170.067993, 61.0], [171.070999, 61.0], [172.772003, 61.0], [173.037506, 61.0], [174.296997, 61.0], [177.888107, 61.0], [179.475098, 61.0], [181.069107, 61.0], [183.065399, 61.0], [184.059906, 61.0], [184.567795, 61.0], [185.084106, 61.0], [192.041107, 61.0], [192.150696, 61.0], [196.064606, 61.0], [198.050201, 61.0], [199.086594, 121.0], [200.051804, 61.0], [200.727295, 61.0], [211.042801, 61.0], [212.063293, 121.0], [214.115799, 182.0], [227.086899, 182.0], [242.110397, 242.0], [257.132599, 999.0], [260.329803, 61.0], [260.9953, 61.0], [261.367188, 61.0], [262.736115, 61.0], [263.668213, 61.0], [271.105713, 61.0], [283.101501, 61.0], [283.574402, 61.0], [345.108887, 363.0], [377.184204, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 539.4108 Da; putative annotation: N/A; putative formula: C31H58NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "732.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:6057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351157", "EXTRACTSCAN": "29618", "SCANS": "29618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-9712001000-f6ec12b63f6b2e339ba5"}, "peaks": [[57.060001, 120.0], [59.012798, 408.0], [60.117699, 114.0], [63.423698, 112.0], [67.678703, 119.0], [71.012802, 852.0], [72.991997, 464.0], [73.792603, 115.0], [75.007797, 225.0], [80.786102, 142.0], [85.028397, 519.0], [87.007599, 267.0], [89.0233, 156.0], [90.387398, 113.0], [102.955704, 435.0], [112.984596, 442.0], [113.023499, 999.0], [119.435501, 138.0], [133.013306, 313.0], [154.995697, 710.0], [175.023407, 129.0], [176.277893, 121.0], [215.016693, 228.0], [238.931198, 183.0], [285.503693, 123.0], [303.501312, 335.0], [306.003113, 134.0], [308.141907, 128.0], [311.208405, 141.0], [313.949402, 136.0], [409.067902, 136.0], [674.486572, 233.0], [675.489014, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 70.0061 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:8587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351158", "EXTRACTSCAN": "29619", "SCANS": "29619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmi-0970000000-eb79f0b9d8e27848e62a"}, "peaks": [[108.023102, 28.0], [143.050598, 358.0], [155.049103, 119.0], [158.040207, 68.0], [159.046906, 103.0], [171.044693, 516.0], [172.050293, 553.0], [173.058594, 251.0], [183.051498, 276.0], [184.039093, 111.0], [184.054001, 240.0], [199.038696, 346.0], [200.046494, 999.0], [201.050705, 212.0], [201.059906, 77.0], [211.042801, 40.0], [229.050293, 948.0], [229.066406, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GLUTAMIC ACID (delta mass: 212.214 Da; putative annotation: N/A; putative formula: C14H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:3821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351159", "EXTRACTSCAN": "29620", "SCANS": "29620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3910000000-b3845b45d5bc09d6c4bb"}, "peaks": [[51.313099, 26.0], [52.202599, 24.0], [53.0481, 27.0], [58.707298, 27.0], [59.012699, 187.0], [61.9044, 23.0], [64.071701, 23.0], [66.901299, 113.0], [66.903297, 202.0], [69.751404, 24.0], [83.049004, 45.0], [89.537102, 27.0], [92.926804, 123.0], [94.923897, 37.0], [96.347, 27.0], [102.055, 353.0], [106.725998, 27.0], [110.252403, 25.0], [122.217102, 28.0], [124.829697, 25.0], [125.795601, 24.0], [126.056297, 23.0], [128.0345, 999.0], [144.065796, 132.0], [146.045197, 330.0], [170.044998, 66.0], [180.702194, 31.0], [188.055801, 46.0], [229.938202, 29.0], [257.578094, 30.0], [271.228302, 109.0], [276.363007, 25.0], [293.555511, 26.0], [296.045288, 29.0], [302.301788, 26.0], [306.2146, 30.0], [346.206085, 27.0], [385.427307, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cotarnine Chloride (delta mass: 56.6862 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.756000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_66_06:scan:1799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351160", "EXTRACTSCAN": "29621", "SCANS": "29621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-9100000000-9e79ffcdce0a6d60c050"}, "peaks": [[55.687199, 89.0], [59.804199, 96.0], [67.146698, 982.0], [70.874001, 87.0], [76.584198, 95.0], [92.926697, 801.0], [94.923698, 999.0], [96.920799, 108.0], [101.424797, 106.0], [101.736397, 104.0], [112.685898, 94.0], [150.885696, 157.0], [152.882706, 103.0], [201.225204, 102.0], [248.394196, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 259.1672 Da; putative annotation: N/A; putative formula: C15H21N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC91:scan:2652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351161", "EXTRACTSCAN": "29622", "SCANS": "29622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0159400000-dcb11c82256af2545ecf"}, "peaks": [[50.172501, 13.0], [59.012402, 13.0], [62.5592, 12.0], [66.970901, 12.0], [91.903702, 42.0], [91.909203, 24.0], [97.461098, 13.0], [112.9841, 12.0], [119.087601, 14.0], [120.483704, 15.0], [135.065094, 14.0], [145.896698, 14.0], [146.960693, 16.0], [160.976303, 32.0], [163.212204, 14.0], [199.076599, 24.0], [221.155106, 62.0], [231.175293, 54.0], [233.1548, 153.0], [257.15509, 446.0], [257.180786, 25.0], [258.1586, 57.0], [275.164398, 19.0], [281.248596, 24.0], [328.094513, 14.0], [361.170013, 21.0], [379.181488, 16.0], [381.195496, 53.0], [383.212708, 23.0], [389.451996, 13.0], [393.229004, 999.0], [393.281799, 17.0], [393.336304, 90.0], [394.232086, 116.0], [411.160095, 28.0], [411.202698, 483.0], [411.251404, 23.0], [411.290009, 25.0], [411.341614, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 778.442 Da; putative annotation: N/A; putative formula: C42H67O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1119.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-2-Neg_01_5814:scan:3656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351162", "EXTRACTSCAN": "29623", "SCANS": "29623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0910100000-d82c1706bc02bb66969b"}, "peaks": [[97.029503, 177.0], [101.022903, 198.0], [101.267403, 39.0], [102.027802, 40.0], [113.023003, 110.0], [119.034897, 213.0], [131.034195, 88.0], [143.035095, 190.0], [143.479401, 27.0], [152.977905, 61.0], [161.045105, 458.0], [161.593994, 35.0], [161.612106, 34.0], [161.679703, 35.0], [178.984695, 34.0], [179.057404, 478.0], [179.099304, 25.0], [179.312805, 34.0], [179.705597, 51.0], [179.803604, 29.0], [179.974197, 24.0], [180.057404, 199.0], [180.601303, 34.0], [205.067001, 85.0], [206.343094, 26.0], [221.066498, 67.0], [221.570999, 26.0], [263.078003, 258.0], [263.406708, 24.0], [278.094086, 66.0], [281.089203, 254.0], [310.330597, 27.0], [341.117798, 67.0], [436.765015, 32.0], [455.31839, 391.0], [456.2435, 26.0], [456.319305, 98.0], [613.960327, 26.0], [767.189697, 45.0], [1053.056763, 35.0], [1118.614624, 29.0], [1118.666016, 36.0], [1119.072144, 36.0], [1119.291504, 29.0], [1119.420532, 45.0], [1119.52356, 999.0], [1119.74353, 28.0], [1119.790039, 63.0], [1119.861084, 24.0], [1120.026001, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 253.1101 Da; putative annotation: N/A; putative formula: C16H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "594.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A10:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351163", "EXTRACTSCAN": "29624", "SCANS": "29624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9303370000-3ffd46814e21b55debf2"}, "peaks": [[50.3563, 46.0], [51.914101, 55.0], [55.249401, 42.0], [58.672501, 48.0], [59.013302, 295.0], [63.359699, 42.0], [71.013397, 194.0], [72.202499, 41.0], [74.362999, 55.0], [79.109703, 46.0], [85.028702, 65.0], [89.024101, 214.0], [100.566498, 48.0], [101.0243, 182.0], [107.391899, 56.0], [119.0354, 65.0], [133.826202, 54.0], [153.055801, 61.0], [341.104401, 87.0], [374.135498, 97.0], [386.13739, 78.0], [389.161713, 232.0], [404.145203, 106.0], [419.171692, 287.0], [551.214111, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 83.089 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:297", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351164", "EXTRACTSCAN": "29625", "SCANS": "29625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-9100000000-3fecb4f49ec4dd4bc822"}, "peaks": [[71.014, 894.0], [71.025002, 205.0], [71.329102, 200.0], [73.030296, 84.0], [78.960602, 331.0], [83.013702, 110.0], [87.007004, 216.0], [89.0243, 510.0], [89.082001, 95.0], [96.959099, 999.0], [97.030998, 100.0], [97.130402, 105.0], [97.309196, 79.0], [97.759903, 126.0], [98.532402, 95.0], [98.956802, 252.0], [101.034798, 89.0], [113.022903, 168.0], [113.217903, 79.0], [114.945099, 79.0], [119.037102, 263.0], [134.2724, 79.0], [259.014801, 168.0], [339.088196, 363.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 83.0345 Da; putative annotation: N/A; putative formula: HN7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL27:scan:3266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351165", "EXTRACTSCAN": "29626", "SCANS": "29626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0920000000-b849ad3ed6e33feb14a9"}, "peaks": [[67.030998, 53.0], [78.957298, 38.0], [97.039902, 43.0], [99.056602, 86.0], [100.043602, 86.0], [114.064796, 323.0], [118.051804, 493.0], [127.009697, 244.0], [131.082199, 891.0], [142.063599, 309.0], [143.051605, 207.0], [145.100098, 260.0], [146.105301, 261.0], [156.077499, 999.0], [171.003601, 113.0], [213.1465, 126.0], [257.123413, 797.0], [275.131989, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORMETANEPHRINE (delta mass: 159.0501 Da; putative annotation: N/A; putative formula: C2H5N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_4c:scan:2041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351166", "EXTRACTSCAN": "29627", "SCANS": "29627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0902000000-983674a200900b959662"}, "peaks": [[59.0126, 23.0], [79.9561, 24.0], [80.963898, 16.0], [83.048897, 20.0], [95.035004, 16.0], [98.023399, 11.0], [111.0802, 13.0], [116.070297, 33.0], [122.045799, 26.0], [125.095901, 11.0], [149.056702, 999.0], [150.053696, 12.0], [150.060104, 32.0], [164.070297, 86.0], [183.137604, 24.0], [238.890396, 21.0], [239.037201, 16.0], [255.159698, 11.0], [278.870605, 20.0], [297.216187, 18.0], [311.121307, 13.0], [340.218292, 11.0], [340.794403, 13.0], [340.825409, 24.0], [341.103912, 19.0], [341.131287, 126.0], [341.230286, 54.0], [341.266388, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 329.0536 Da; putative annotation: N/A; putative formula: C16H11NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I46:scan:1228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351167", "EXTRACTSCAN": "29628", "SCANS": "29628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4910000000-cc9e597ecc1c4e21de3b"}, "peaks": [[57.9748, 209.0], [59.014, 148.0], [71.0131, 162.0], [89.023697, 155.0], [101.006203, 179.0], [119.034203, 60.0], [128.017197, 999.0], [149.044907, 67.0], [164.068893, 141.0], [169.990402, 36.0], [243.127899, 171.0], [244.138504, 129.0], [478.252411, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 36.9927 Da; putative annotation: N/A; putative formula: C2H-1N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-WM_n:scan:377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351168", "EXTRACTSCAN": "29629", "SCANS": "29629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2719000000-d0a3b235b5b411c5d9c9"}, "peaks": [[89.023399, 319.0], [90.026802, 80.0], [101.0233, 98.0], [102.026802, 61.0], [113.023201, 82.0], [114.026497, 41.0], [119.033997, 154.0], [120.037102, 62.0], [129.111206, 22.0], [143.035004, 40.0], [144.037003, 23.0], [161.044495, 60.0], [162.047806, 42.0], [179.055099, 249.0], [180.058807, 171.0], [215.032196, 42.0], [215.734802, 23.0], [216.035294, 80.0], [216.245605, 54.0], [218.741104, 22.0], [254.941895, 20.0], [270.423096, 24.0], [298.468292, 22.0], [341.108002, 160.0], [342.06369, 35.0], [342.111786, 999.0], [342.148712, 19.0], [367.210785, 24.0], [378.089203, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 95.0372 Da; putative annotation: N/A; putative formula: C5H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:3109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351169", "EXTRACTSCAN": "29630", "SCANS": "29630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fl0-0940000000-744c693e74ca430c1fb7"}, "peaks": [[55.7145, 22.0], [71.013702, 24.0], [83.365799, 25.0], [96.045303, 50.0], [112.040298, 66.0], [122.390503, 23.0], [125.024002, 64.0], [126.056099, 46.0], [128.0354, 387.0], [154.038498, 40.0], [154.050995, 674.0], [168.066498, 129.0], [180.066299, 35.0], [182.045807, 869.0], [192.066299, 70.0], [200.056595, 39.0], [212.056702, 111.0], [224.056305, 33.0], [236.055298, 29.0], [242.067596, 27.0], [254.066101, 29.0], [272.077698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Dicaffeoylquinic acid (delta mass: 178.0273 Da; putative annotation: N/A; putative formula: C2H6N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351170", "EXTRACTSCAN": "29631", "SCANS": "29631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fid-0903001000-ea7df7bdef9fc3c826ad"}, "peaks": [[53.202702, 47.0], [97.005997, 76.0], [135.043793, 232.0], [136.618301, 33.0], [155.034393, 43.0], [159.043106, 38.0], [161.023407, 95.0], [161.035995, 38.0], [173.030396, 70.0], [173.044601, 905.0], [177.018402, 128.0], [178.025696, 46.0], [179.034103, 999.0], [191.055099, 863.0], [248.556198, 37.0], [335.076508, 65.0], [339.050201, 333.0], [353.087585, 871.0], [487.126892, 215.0], [515.115784, 195.0], [531.111816, 51.0], [596.247681, 45.0], [649.156189, 593.0], [693.15033, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyltyramine sulfate (delta mass: 135.0525 Da; putative annotation: N/A; putative formula: C4H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048293blank_3Lneg_P2d3_01_14360:scan:1154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351171", "EXTRACTSCAN": "29632", "SCANS": "29632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9830000000-cd887a04aaf50ba2699b"}, "peaks": [[48.108299, 26.0], [54.737202, 13.0], [55.0938, 13.0], [57.1366, 26.0], [57.583099, 26.0], [64.616997, 13.0], [67.321602, 13.0], [78.522003, 13.0], [79.9571, 999.0], [80.243599, 29.0], [80.338898, 26.0], [92.036003, 13.0], [96.298599, 13.0], [106.175697, 13.0], [106.628899, 26.0], [112.792297, 13.0], [116.989601, 35.0], [117.602798, 21.0], [118.873703, 28.0], [120.457397, 13.0], [135.955002, 45.0], [139.0401, 72.0], [140.960907, 89.0], [147.944595, 267.0], [147.977707, 47.0], [148.121796, 25.0], [148.569107, 32.0], [150.107498, 56.0], [159.978302, 125.0], [169.359207, 44.0], [169.717194, 22.0], [185.926895, 88.0], [190.830902, 28.0], [208.875107, 37.0], [212.667801, 26.0], [213.043701, 37.0], [230.050797, 94.0], [233.155807, 47.0], [233.427994, 21.0], [241.096893, 37.0], [271.423096, 13.0], [271.842499, 13.0], [273.974304, 26.0], [276.273407, 13.0], [287.428894, 13.0], [297.122406, 88.0], [297.149414, 67.0], [303.332794, 26.0], [306.249298, 13.0], [360.91629, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 98.0732 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351172", "EXTRACTSCAN": "29633", "SCANS": "29633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-3960000000-13d2ba0fb5d37d2c2d82"}, "peaks": [[57.033501, 214.0], [59.012798, 334.0], [69.0336, 92.0], [71.012802, 108.0], [83.049301, 203.0], [95.049103, 146.0], [97.028603, 117.0], [97.064903, 135.0], [99.007797, 135.0], [99.044502, 112.0], [109.064697, 180.0], [111.044296, 117.0], [121.065201, 101.0], [123.044403, 169.0], [123.080704, 182.0], [135.043701, 115.0], [135.080704, 238.0], [137.060196, 155.0], [137.096298, 187.0], [149.059494, 110.0], [149.097107, 98.0], [151.039597, 203.0], [151.075607, 90.0], [151.111099, 114.0], [152.904205, 115.0], [153.091705, 206.0], [161.096298, 168.0], [163.075806, 173.0], [165.091507, 92.0], [175.112793, 134.0], [176.046799, 89.0], [177.091599, 195.0], [177.128098, 269.0], [179.1073, 314.0], [181.086395, 153.0], [191.070007, 98.0], [193.086899, 101.0], [197.081299, 163.0], [199.097198, 265.0], [203.107697, 233.0], [205.085205, 125.0], [205.123199, 318.0], [221.1185, 999.0], [221.841995, 99.0], [223.097305, 242.0], [223.133499, 196.0], [224.356003, 140.0], [265.07251, 186.0], [265.108307, 724.0], [265.144287, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100545 D-Erythrose-4-phosphate|D-erythrose-4P|4-Phospho-D-erythrose (delta mass: 91.0872 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_A_Sept_m1:scan:312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351173", "EXTRACTSCAN": "29634", "SCANS": "29634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9720000000-6199eb13af0e404985e4"}, "peaks": [[59.008701, 56.0], [70.024498, 27.0], [70.121399, 60.0], [71.008499, 88.0], [71.0448, 73.0], [72.988098, 95.0], [74.019798, 21.0], [75.004204, 22.0], [78.954803, 659.0], [79.953102, 121.0], [80.961403, 142.0], [84.042198, 27.0], [85.026199, 22.0], [87.005997, 98.0], [88.037598, 391.0], [89.0214, 100.0], [96.959503, 96.0], [96.968697, 934.0], [98.060204, 440.0], [103.919296, 24.0], [110.023804, 25.0], [110.984497, 83.0], [111.019096, 26.0], [116.0709, 21.0], [120.011398, 48.0], [124.006401, 134.0], [126.055199, 63.0], [128.034195, 142.0], [133.013504, 128.0], [140.0345, 94.0], [144.066299, 26.0], [146.081299, 195.0], [154.927704, 46.0], [154.997803, 26.0], [166.032593, 45.0], [167.045502, 49.0], [170.045197, 376.0], [171.048706, 22.0], [174.076508, 999.0], [175.079697, 91.0], [190.050003, 22.0], [199.001495, 62.0], [200.056107, 75.0], [218.102997, 305.0], [242.080704, 104.0], [243.0625, 24.0], [258.062714, 44.0], [289.032715, 77.0], [290.036804, 40.0], [290.087708, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYROSINE (delta mass: 40.8917 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "250.969000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:3461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351174", "EXTRACTSCAN": "29635", "SCANS": "29635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-0900000000-ec72e05aee238bc5e240"}, "peaks": [[50.187901, 18.0], [61.795502, 20.0], [74.0233, 19.0], [77.556702, 22.0], [82.028397, 39.0], [100.002602, 94.0], [101.0056, 34.0], [108.020599, 22.0], [117.033302, 68.0], [118.036697, 100.0], [119.745399, 23.0], [123.044098, 20.0], [134.036194, 536.0], [134.343994, 20.0], [135.039505, 999.0], [148.050095, 34.0], [149.044693, 23.0], [149.054794, 115.0], [150.063202, 166.0], [161.020996, 25.0], [162.029297, 64.0], [163.035095, 89.0], [163.0625, 121.0], [164.066498, 346.0], [170.996201, 29.0], [171.011307, 931.0], [171.026596, 29.0], [177.054504, 32.0], [178.058197, 145.0], [190.050507, 51.0], [191.053299, 129.0], [192.061295, 170.0], [207.085205, 324.0], [250.968597, 35.0], [251.075195, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 42.0175 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:1389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351175", "EXTRACTSCAN": "29636", "SCANS": "29636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0019000000-4d249d88a2ee1b92db20"}, "peaks": [[243.029495, 16.0], [255.029907, 99.0], [271.024689, 162.0], [272.032288, 11.0], [300.027496, 999.0], [315.051208, 324.0], [315.083893, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[6-Amino-5-(3,4,5-trimethoxyphenyl)-3-pyridyl]phenol (delta mass: 16.0232 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060046:scan:2760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351176", "EXTRACTSCAN": "29637", "SCANS": "29637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0439000000-6e3837ecce4f1add36bb"}, "peaks": [[95.831902, 26.0], [99.790398, 24.0], [102.353798, 23.0], [109.6306, 28.0], [130.514099, 23.0], [131.429901, 34.0], [131.487198, 75.0], [131.501404, 47.0], [131.504105, 32.0], [131.509506, 123.0], [131.521896, 50.0], [131.527496, 60.0], [131.532501, 47.0], [131.554398, 35.0], [131.598007, 34.0], [142.448196, 26.0], [150.433502, 26.0], [160.266693, 28.0], [163.737396, 25.0], [169.618698, 32.0], [200.986603, 22.0], [204.044998, 32.0], [231.1185, 24.0], [277.953613, 30.0], [280.517487, 27.0], [286.144592, 341.0], [287.14801, 42.0], [288.161591, 39.0], [299.196808, 29.0], [313.022888, 26.0], [323.221008, 27.0], [334.556885, 22.0], [337.111115, 139.0], [349.199188, 46.0], [351.127289, 92.0], [352.134399, 999.0], [353.137787, 170.0], [367.158112, 162.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 646.5741 Da; putative annotation: N/A; putative formula: C39H74N4O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C9_186:scan:2877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351177", "EXTRACTSCAN": "29638", "SCANS": "29638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9400700000-533488fa2b4167e5be11"}, "peaks": [[59.012901, 461.0], [71.013199, 214.0], [73.028702, 206.0], [83.013397, 75.0], [85.028999, 158.0], [86.772499, 61.0], [87.008301, 62.0], [87.4048, 71.0], [91.0606, 56.0], [101.024002, 473.0], [103.9095, 59.0], [113.0243, 90.0], [161.045807, 62.0], [237.785995, 56.0], [403.306, 999.0], [412.473694, 76.0], [619.809387, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 88.0166 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351178", "EXTRACTSCAN": "29639", "SCANS": "29639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-3490000000-567e1c973d462c47c3d0"}, "peaks": [[57.0345, 68.0], [59.013699, 188.0], [71.013901, 135.0], [72.993202, 106.0], [73.029503, 85.0], [78.959198, 146.0], [79.957497, 45.0], [80.965302, 105.0], [85.029602, 77.0], [87.008904, 123.0], [89.024597, 185.0], [96.960197, 109.0], [97.029503, 63.0], [99.008904, 49.0], [101.024498, 226.0], [106.990303, 67.0], [109.066101, 46.0], [111.045303, 58.0], [113.024597, 134.0], [119.035004, 59.0], [123.045403, 63.0], [123.081902, 59.0], [125.024597, 55.0], [125.061096, 54.0], [126.056297, 45.0], [137.024597, 59.0], [137.061203, 69.0], [139.040298, 51.0], [139.076797, 45.0], [149.061096, 74.0], [149.097305, 136.0], [151.076706, 57.0], [161.045898, 135.0], [167.071594, 57.0], [175.076508, 72.0], [193.051102, 52.0], [193.087402, 141.0], [211.098099, 113.0], [216.848602, 44.0], [223.072998, 45.0], [237.077301, 94.0], [237.113495, 53.0], [253.093307, 999.0], [255.087708, 223.0], [255.125595, 78.0], [281.065613, 90.0], [299.044586, 204.0], [299.075409, 716.0], [299.092499, 175.0], [299.111786, 541.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 256.0637 Da; putative annotation: N/A; putative formula: C17H8N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:2214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351179", "EXTRACTSCAN": "29640", "SCANS": "29640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9110300000-e68c9e401d4ae8468f68"}, "peaks": [[71.013397, 26.0], [79.956802, 24.0], [80.964699, 30.0], [96.959999, 999.0], [101.024399, 16.0], [108.021698, 11.0], [138.970703, 85.0], [150.970596, 11.0], [152.011398, 34.0], [164.986298, 12.0], [167.035004, 31.0], [222.991592, 14.0], [241.002396, 196.0], [409.044495, 468.0], [515.085693, 21.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-GLUCONO-1,5-LACTONE\"\" (delta mass: 179.8825 Da; putative annotation: N/A; putative formula: C3OS4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.923000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096882_n:scan:101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351180", "EXTRACTSCAN": "29641", "SCANS": "29641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-9303000000-8647e2ac5dfde5df2922"}, "peaks": [[57.033001, 27.0], [59.012402, 198.0], [61.986801, 15.0], [71.012398, 151.0], [72.991302, 23.0], [73.027901, 20.0], [75.003098, 22.0], [75.007202, 417.0], [78.957603, 864.0], [83.012398, 18.0], [85.028, 79.0], [85.172699, 19.0], [87.007103, 59.0], [88.924797, 16.0], [89.022903, 174.0], [96.958397, 696.0], [96.968002, 335.0], [98.954201, 32.0], [99.007004, 71.0], [101.023003, 183.0], [108.900597, 268.0], [111.007401, 24.0], [113.023003, 75.0], [119.0336, 93.0], [126.029099, 15.0], [129.018097, 216.0], [131.033798, 33.0], [136.916504, 40.0], [138.979294, 23.0], [141.018097, 35.0], [143.033401, 21.0], [159.0289, 91.0], [162.689804, 15.0], [169.855698, 15.0], [170.011703, 15.0], [177.039703, 39.0], [179.055405, 29.0], [180.906906, 128.0], [198.9991, 18.0], [201.180603, 15.0], [221.066696, 71.0], [234.527496, 19.0], [238.880997, 18.0], [256.901489, 19.0], [259.022797, 191.0], [272.850494, 20.0], [338.817688, 209.0], [339.092712, 17.0], [356.819214, 117.0], [357.104004, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 130.0269 Da; putative annotation: CITRAMALATE; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351181", "EXTRACTSCAN": "29642", "SCANS": "29642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9620000000-f7a37bd8258afad1eeef"}, "peaks": [[57.0336, 38.0], [59.012901, 146.0], [69.033699, 63.0], [71.012802, 107.0], [72.992104, 193.0], [73.028503, 99.0], [75.007797, 54.0], [81.033401, 132.0], [83.012604, 102.0], [83.049202, 26.0], [85.028503, 192.0], [87.007698, 999.0], [87.044403, 43.0], [89.0233, 31.0], [95.012703, 32.0], [95.049103, 46.0], [97.028397, 247.0], [99.007896, 72.0], [99.044098, 43.0], [101.023399, 845.0], [104.660698, 23.0], [109.028503, 80.0], [111.044296, 54.0], [113.023499, 84.0], [113.060097, 24.0], [115.039299, 72.0], [117.0186, 32.0], [123.044296, 112.0], [124.014702, 31.0], [125.023598, 37.0], [127.039101, 31.0], [129.018402, 51.0], [137.060303, 40.0], [139.039505, 60.0], [141.0186, 38.0], [143.0345, 41.0], [155.069702, 32.0], [159.0289, 46.0], [167.034302, 44.0], [181.0504, 26.0], [185.044601, 125.0], [203.054596, 50.0], [220.565308, 104.0], [221.155396, 27.0], [235.080994, 47.0], [261.06311, 29.0], [275.076904, 32.0], [275.110596, 36.0], [293.087799, 405.0], [293.122498, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 123.0146 Da; putative annotation: N/A; putative formula: C6H5NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M1-0803-NEG:scan:1391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351182", "EXTRACTSCAN": "29643", "SCANS": "29643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufs-9675000000-c6d64acf728ec21c2056"}, "peaks": [[78.959396, 667.0], [96.970901, 920.0], [101.028503, 28.0], [138.981796, 49.0], [140.0121, 187.0], [152.016693, 76.0], [158.925995, 355.0], [169.000793, 18.0], [176.939407, 388.0], [194.942795, 19.0], [201.975998, 146.0], [212.035294, 80.0], [219.975403, 31.0], [219.988403, 102.0], [236.033401, 296.0], [254.045197, 479.0], [261.993713, 167.0], [352.023712, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 302.1158 Da; putative annotation: N/A; putative formula: C10H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_080:scan:3476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351183", "EXTRACTSCAN": "29644", "SCANS": "29644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9700000000-a7fee9fe3bf9d2354652"}, "peaks": [[55.018902, 110.0], [57.034199, 591.0], [59.0135, 999.0], [71.014, 115.0], [71.049797, 235.0], [72.992798, 337.0], [73.029198, 614.0], [83.050301, 188.0], [85.029404, 231.0], [87.008499, 431.0], [87.044601, 170.0], [95.050003, 176.0], [96.960403, 113.0], [97.029503, 245.0], [97.065498, 204.0], [99.008797, 113.0], [99.0448, 248.0], [100.933998, 125.0], [101.024101, 112.0], [109.065598, 192.0], [111.009201, 128.0], [111.0448, 202.0], [111.0812, 156.0], [113.024101, 231.0], [113.060898, 169.0], [115.040298, 119.0], [116.928497, 251.0], [121.065498, 115.0], [123.044899, 163.0], [123.080498, 201.0], [125.024002, 169.0], [125.060799, 186.0], [125.097198, 102.0], [135.081696, 133.0], [137.060699, 151.0], [137.096298, 141.0], [139.075806, 182.0], [149.096802, 135.0], [151.077103, 143.0], [153.091904, 104.0], [161.098404, 124.0], [163.112106, 133.0], [165.093201, 151.0], [167.069794, 107.0], [175.113098, 162.0], [189.127594, 99.0], [215.143906, 131.0], [347.209503, 167.0], [391.218506, 98.0], [435.205505, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 102.0208 Da; putative annotation: N/A; putative formula: H3N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351184", "EXTRACTSCAN": "29645", "SCANS": "29645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8930200000-d30f320dbb34db5c3844"}, "peaks": [[52.055901, 187.0], [59.013, 522.0], [71.012901, 407.0], [72.992104, 702.0], [73.028397, 313.0], [75.007896, 526.0], [76.576897, 228.0], [85.028503, 458.0], [87.007797, 652.0], [97.028503, 295.0], [99.008102, 280.0], [99.044403, 303.0], [101.023201, 199.0], [106.104301, 198.0], [107.049599, 232.0], [111.043999, 265.0], [113.023201, 361.0], [116.9272, 276.0], [117.017601, 238.0], [125.023697, 282.0], [127.039001, 263.0], [137.059799, 330.0], [139.039093, 256.0], [147.080795, 259.0], [154.016098, 217.0], [161.097595, 266.0], [163.075607, 215.0], [173.252106, 191.0], [175.076996, 227.0], [177.054398, 193.0], [177.093399, 220.0], [189.057205, 265.0], [214.662399, 191.0], [215.106796, 334.0], [217.087296, 204.0], [219.878906, 506.0], [219.9048, 738.0], [295.228394, 198.0], [303.154114, 222.0], [425.150696, 265.0], [469.140106, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 16.9981 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_KO1_NEG:scan:3788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351185", "EXTRACTSCAN": "29646", "SCANS": "29646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0m50-9500000000-e19bd5a03d59ad4601a4"}, "peaks": [[59.013401, 801.0], [60.0168, 55.0], [71.013496, 671.0], [71.920502, 57.0], [73.029099, 298.0], [84.175903, 59.0], [85.029602, 124.0], [89.024399, 999.0], [91.133202, 69.0], [101.024498, 891.0], [112.985802, 374.0], [113.024399, 123.0], [115.040497, 73.0], [119.035004, 157.0], [163.061295, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ETHANOL (delta mass: 98.9932 Da; putative annotation: N/A; putative formula: C3HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_5_T10_NEG:scan:3933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351186", "EXTRACTSCAN": "29647", "SCANS": "29647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pi-2910000000-a5bbfded0a2399f06b1c"}, "peaks": [[72.0084, 115.0], [72.008904, 112.0], [86.023003, 118.0], [86.023697, 228.0], [86.024498, 326.0], [86.0252, 276.0], [86.026001, 161.0], [92.048401, 158.0], [92.049301, 336.0], [92.050102, 515.0], [92.050903, 500.0], [92.051804, 320.0], [92.052597, 150.0], [97.028397, 122.0], [97.029297, 142.0], [97.030197, 116.0], [116.047302, 135.0], [116.0485, 360.0], [116.049698, 607.0], [116.050903, 749.0], [116.052101, 556.0], [116.053299, 311.0], [116.054398, 88.0], [128.031403, 152.0], [128.0327, 454.0], [128.034103, 780.0], [128.035507, 999.0], [128.036896, 765.0], [128.038193, 439.0], [128.039597, 132.0], [130.083298, 187.0], [130.084702, 479.0], [130.086105, 796.0], [130.087494, 907.0], [130.088898, 628.0], [130.090302, 327.0], [130.091705, 94.0], [142.065201, 93.0], [142.066803, 93.0], [171.088303, 92.0], [171.0905, 191.0], [171.092606, 287.0], [171.094696, 263.0], [171.096802, 157.0], [215.0755, 90.0], [215.0784, 207.0], [215.081406, 335.0], [215.084396, 342.0], [215.087402, 221.0], [215.090393, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 567.4412 Da; putative annotation: N/A; putative formula: C36H53N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:5180", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351187", "EXTRACTSCAN": "29648", "SCANS": "29648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9600000100-a8c66da7661a9d14dcdd"}, "peaks": [[55.3736, 92.0], [57.033501, 138.0], [59.012798, 356.0], [61.987301, 179.0], [62.054298, 107.0], [62.916, 95.0], [63.720299, 96.0], [63.931702, 97.0], [63.9338, 100.0], [65.192001, 138.0], [67.8992, 109.0], [71.012703, 859.0], [72.992104, 454.0], [73.187599, 97.0], [75.007896, 238.0], [82.514999, 125.0], [85.028503, 802.0], [87.007797, 220.0], [89.023499, 161.0], [90.932602, 128.0], [99.007698, 132.0], [108.582603, 119.0], [112.801903, 127.0], [113.023399, 999.0], [116.357201, 119.0], [126.218597, 111.0], [133.013397, 246.0], [146.179794, 119.0], [154.995697, 809.0], [161.545502, 121.0], [164.7724, 106.0], [193.034897, 121.0], [195.442307, 103.0], [198.104996, 108.0], [206.853897, 110.0], [215.017105, 175.0], [218.370895, 104.0], [303.512787, 216.0], [341.420502, 119.0], [672.86853, 120.0], [702.518799, 505.0], [703.521118, 118.0], [724.502075, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00179935-02!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 170.0647 Da; putative annotation: N/A; putative formula: C12H11O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_Meconium:scan:1491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351188", "EXTRACTSCAN": "29649", "SCANS": "29649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1911300000-0c3172f3e76d2a0766f5"}, "peaks": [[55.244999, 24.0], [59.0135, 48.0], [60.299702, 17.0], [83.050003, 29.0], [84.451897, 20.0], [85.029503, 40.0], [99.008797, 27.0], [99.045197, 29.0], [101.024101, 29.0], [103.039902, 35.0], [109.029503, 55.0], [121.856903, 24.0], [125.0243, 29.0], [127.0401, 305.0], [143.035095, 60.0], [145.050598, 999.0], [152.078094, 26.0], [163.061005, 68.0], [177.336502, 26.0], [187.061005, 128.0], [197.809402, 23.0], [199.376495, 21.0], [205.072098, 117.0], [253.488098, 23.0], [291.10849, 235.0], [297.463013, 24.0], [309.119293, 59.0], [309.812408, 23.0], [351.129791, 268.0], [437.171112, 43.0], [496.937805, 25.0], [497.187714, 623.0], [500.371185, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 110.0739 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S09:scan:589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351189", "EXTRACTSCAN": "29650", "SCANS": "29650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9402000000-73dc215d938efc2efb01"}, "peaks": [[57.034801, 552.0], [59.014099, 604.0], [61.9883, 38.0], [71.013199, 150.0], [73.0289, 277.0], [75.008301, 235.0], [83.050102, 69.0], [85.029503, 62.0], [87.008904, 999.0], [87.045403, 88.0], [89.024696, 293.0], [95.050598, 102.0], [97.029701, 93.0], [97.066101, 475.0], [99.045502, 408.0], [101.024902, 141.0], [109.066299, 54.0], [111.045601, 95.0], [111.081802, 94.0], [112.986, 80.0], [113.053299, 40.0], [113.061302, 308.0], [115.040398, 110.0], [127.040802, 76.0], [127.077202, 38.0], [129.056396, 49.0], [137.060806, 59.0], [137.097702, 47.0], [139.077194, 143.0], [141.091904, 33.0], [143.071701, 47.0], [153.092499, 85.0], [155.071701, 85.0], [157.087402, 59.0], [159.066605, 142.0], [167.071899, 64.0], [185.082108, 534.0], [201.077606, 41.0], [213.114197, 35.0], [215.498093, 63.0], [239.093094, 44.0], [239.131699, 35.0], [241.108307, 60.0], [243.123596, 58.0], [257.140015, 72.0], [283.118713, 73.0], [301.129486, 223.0], [301.167114, 178.0], [347.132294, 205.0], [347.172607, 776.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[(Acetyloxy)methyl]-7-[(4-carboxybutanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 43.9965 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351190", "EXTRACTSCAN": "29651", "SCANS": "29651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0092000000-9af309057da5df937d86"}, "peaks": [[111.008003, 55.0], [128.032806, 84.0], [128.034103, 114.0], [128.035507, 92.0], [128.036896, 54.0], [233.035507, 187.0], [233.038895, 495.0], [233.042297, 827.0], [233.0457, 999.0], [233.048996, 730.0], [233.052399, 407.0], [233.055801, 126.0], [263.047211, 61.0], [263.051208, 111.0], [263.055298, 153.0], [263.059296, 130.0], [263.063385, 78.0], [267.145294, 68.0], [267.149414, 56.0], [275.048401, 59.0], [275.052704, 98.0], [275.057007, 114.0], [275.061401, 80.0], [281.051086, 64.0], [281.055603, 222.0], [281.060089, 456.0], [281.064514, 703.0], [281.069, 697.0], [281.073486, 447.0], [281.077911, 214.0], [281.082397, 59.0], [293.064514, 53.0], [325.039886, 72.0], [325.045502, 213.0], [325.050995, 363.0], [325.05661, 465.0], [325.062195, 356.0], [325.067688, 207.0], [325.073303, 68.0], [339.169189, 54.0], [385.068787, 78.0], [385.075897, 114.0], [385.083099, 101.0], [385.090302, 61.0], [429.041992, 63.0], [429.050507, 132.0], [429.058899, 204.0], [429.067291, 191.0], [429.075806, 122.0], [429.084198, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 89.7654 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.806000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_3_NEG_C18:scan:1028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351191", "EXTRACTSCAN": "29652", "SCANS": "29652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9100000000-dcb1e67e888ea3f528aa"}, "peaks": [[59.013599, 276.0], [69.739998, 30.0], [71.013702, 137.0], [73.029198, 160.0], [85.029198, 170.0], [87.008598, 999.0], [89.0242, 169.0], [92.927902, 530.0], [92.961998, 37.0], [100.871902, 32.0], [101.024399, 53.0], [108.155502, 29.0], [113.024597, 62.0], [115.0401, 46.0], [177.040405, 65.0], [224.567902, 32.0], [267.0755, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Trifluoromethyl)-1H-indole-2-carboxylic acid (delta mass: 80.9706 Da; putative annotation: N/A; putative formula: C3H-1NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.998000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:ResuspMix2_neg_2_restart:scan:2412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351192", "EXTRACTSCAN": "29653", "SCANS": "29653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0390000000-68f5bc0c5a8456ace728"}, "peaks": [[60.324902, 51.0], [79.955597, 56.0], [94.052597, 62.0], [154.992004, 72.0], [157.559601, 64.0], [158.644196, 56.0], [162.282303, 55.0], [165.081604, 65.0], [174.998703, 72.0], [182.988098, 67.0], [190.505798, 53.0], [195.7845, 54.0], [204.9888, 999.0], [220.983505, 156.0], [222.2892, 120.0], [224.995407, 297.0], [262.654999, 54.0], [309.173615, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 159.8191 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.854000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_M_Neg_MS2_rep3:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351193", "EXTRACTSCAN": "29654", "SCANS": "29654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7926000000-a51ec483bf7425a57bc6"}, "peaks": [[69.033997, 28.0], [71.013298, 257.0], [72.992599, 113.0], [73.0289, 128.0], [75.008202, 125.0], [83.013199, 84.0], [85.028801, 420.0], [87.008102, 223.0], [89.023804, 92.0], [95.0131, 66.0], [97.028702, 45.0], [99.007896, 74.0], [99.044296, 44.0], [101.023598, 169.0], [103.002899, 176.0], [109.028801, 32.0], [111.008003, 53.0], [112.0159, 44.0], [113.023697, 517.0], [115.002998, 33.0], [115.039299, 27.0], [117.0186, 39.0], [127.039398, 199.0], [129.018707, 84.0], [131.034393, 90.0], [139.039307, 26.0], [143.034302, 38.0], [145.049896, 64.0], [157.013596, 39.0], [161.044998, 26.0], [163.060699, 45.0], [171.076996, 39.0], [175.024094, 63.0], [177.076096, 57.0], [189.039597, 120.0], [193.034607, 35.0], [207.050095, 174.0], [213.087296, 33.0], [235.044693, 30.0], [243.097397, 57.0], [249.060303, 59.0], [261.060089, 52.0], [275.075989, 142.0], [293.086395, 48.0], [307.102203, 48.0], [317.134705, 166.0], [321.081787, 32.0], [335.097412, 49.0], [352.123291, 58.0], [353.108185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 40.0308 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P28_NEG:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351194", "EXTRACTSCAN": "29655", "SCANS": "29655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9460000000-76cafd1d44b7682b38de"}, "peaks": [[53.931599, 108.0], [57.033298, 101.0], [59.0126, 265.0], [62.9375, 94.0], [66.231003, 101.0], [70.482697, 305.0], [70.486298, 118.0], [71.012901, 159.0], [71.049103, 130.0], [73.028198, 264.0], [75.007401, 151.0], [80.964203, 130.0], [81.033203, 139.0], [83.049004, 360.0], [85.028198, 168.0], [86.341698, 103.0], [95.049301, 172.0], [96.780502, 124.0], [97.028503, 301.0], [101.0233, 129.0], [107.115097, 100.0], [109.065002, 131.0], [119.730598, 102.0], [123.1054, 101.0], [123.896103, 108.0], [129.653198, 98.0], [130.896606, 104.0], [137.427505, 130.0], [139.038803, 303.0], [163.953995, 104.0], [171.028198, 155.0], [171.064407, 103.0], [195.738495, 122.0], [207.2836, 106.0], [214.913498, 232.0], [215.055496, 134.0], [233.065994, 277.0], [233.103302, 999.0], [233.1548, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 292.1648 Da; putative annotation: N/A; putative formula: C13H20N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351195", "EXTRACTSCAN": "29656", "SCANS": "29656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-3920100000-f2c81d91a0162b667237"}, "peaks": [[59.012901, 175.0], [61.560398, 46.0], [63.977699, 44.0], [65.738998, 49.0], [69.5625, 45.0], [71.012802, 301.0], [75.007698, 65.0], [77.835602, 50.0], [85.028603, 205.0], [87.007599, 66.0], [89.0233, 242.0], [95.0131, 59.0], [101.023201, 114.0], [113.023399, 798.0], [115.0028, 51.0], [127.050003, 47.0], [128.034302, 999.0], [129.037796, 208.0], [130.038406, 219.0], [131.034195, 176.0], [146.045303, 95.0], [149.045502, 102.0], [161.045395, 61.0], [173.936005, 53.0], [175.024094, 51.0], [177.076599, 69.0], [185.445908, 47.0], [186.496796, 47.0], [191.055405, 141.0], [201.041199, 50.0], [239.067307, 202.0], [240.070496, 183.0], [241.072296, 191.0], [243.097198, 89.0], [244.101105, 82.0], [245.103394, 69.0], [259.083008, 68.0], [263.077393, 100.0], [309.119202, 63.0], [317.145599, 83.0], [317.514404, 44.0], [485.146912, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 713.6547 Da; putative annotation: N/A; putative formula: C44H83N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "874.700000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351196", "EXTRACTSCAN": "29657", "SCANS": "29657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9700002000-b9bbc2acfa5df1d0d21d"}, "peaks": [[61.987301, 21.0], [71.012802, 623.0], [72.991997, 11.0], [73.028397, 15.0], [83.012802, 23.0], [85.028503, 39.0], [87.007797, 34.0], [89.023499, 999.0], [95.012901, 33.0], [101.023598, 698.0], [113.023697, 310.0], [119.034401, 262.0], [131.0345, 46.0], [143.034607, 62.0], [149.045395, 30.0], [161.045395, 43.0], [179.056, 58.0], [282.279694, 85.0], [337.347412, 83.0], [365.342407, 10.0], [383.352203, 39.0], [408.384796, 29.0], [648.631287, 415.0], [666.642212, 115.0], [828.693726, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 202.04 Da; putative annotation: N/A; putative formula: C9H15O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC1-0803-NEG:scan:1871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351197", "EXTRACTSCAN": "29658", "SCANS": "29658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1190000000-9b065eef76e9dbc6b768"}, "peaks": [[78.960297, 64.0], [96.970596, 258.0], [138.981003, 107.0], [199.007202, 102.0], [229.015305, 123.0], [230.915695, 82.0], [259.031403, 87.0], [273.046295, 299.0], [289.036285, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 658.3754 Da; putative annotation: N/A; putative formula: C34H58O10S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:2831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351198", "EXTRACTSCAN": "29659", "SCANS": "29659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024s-9400000000-04d2dc4a820e358f22ac"}, "peaks": [[59.012699, 316.0], [59.878899, 44.0], [61.153, 48.0], [61.987301, 71.0], [67.550598, 47.0], [68.997299, 76.0], [71.012802, 518.0], [72.992104, 999.0], [73.028503, 62.0], [73.177299, 50.0], [73.203796, 52.0], [73.222801, 58.0], [74.479698, 49.0], [75.007797, 436.0], [79.981201, 51.0], [80.057602, 55.0], [83.012901, 114.0], [85.028503, 605.0], [87.007797, 124.0], [89.023399, 50.0], [91.944801, 67.0], [95.012901, 147.0], [99.007698, 834.0], [102.955803, 74.0], [103.002296, 57.0], [111.008003, 167.0], [112.984703, 273.0], [113.023499, 636.0], [115.002998, 89.0], [116.3657, 58.0], [117.018501, 204.0], [129.018402, 355.0], [135.248596, 54.0], [139.002899, 86.0], [147.028793, 53.0], [157.013794, 102.0], [159.029297, 78.0], [171.029205, 76.0], [185.007507, 47.0], [209.465195, 169.0], [238.654007, 59.0], [286.012299, 57.0], [303.508209, 90.0], [372.710999, 55.0], [537.358887, 63.0], [629.236389, 67.0], [835.41272, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dihydroxyacetone phosphate (delta mass: 90.0552 Da; putative annotation: N/A; putative formula: CH6N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_A6:scan:60", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351199", "EXTRACTSCAN": "29660", "SCANS": "29660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054k-8920000000-be72fd795c9e1b0ded20"}, "peaks": [[59.013199, 117.0], [69.034103, 102.0], [71.013397, 66.0], [72.992599, 320.0], [75.008102, 95.0], [78.958603, 478.0], [81.034103, 83.0], [83.049698, 164.0], [85.029297, 77.0], [87.0084, 158.0], [89.102203, 64.0], [95.049896, 76.0], [96.9599, 999.0], [96.969398, 181.0], [97.029297, 135.0], [97.065804, 110.0], [99.008698, 148.0], [103.003601, 87.0], [107.0504, 74.0], [109.029404, 116.0], [109.065903, 304.0], [111.008797, 119.0], [111.045097, 99.0], [115.004204, 80.0], [125.025002, 100.0], [126.988701, 194.0], [127.040001, 210.0], [127.0765, 198.0], [129.018997, 129.0], [135.0457, 99.0], [151.040894, 70.0], [153.019104, 118.0], [153.056, 338.0], [153.658096, 67.0], [154.983795, 229.0], [155.983704, 73.0], [160.930801, 67.0], [168.999893, 161.0], [171.067001, 197.0], [178.922501, 67.0], [179.0345, 75.0], [185.045593, 98.0], [187.0242, 87.0], [197.046005, 249.0], [215.057007, 143.0], [241.035706, 89.0], [241.072403, 81.0], [259.020691, 290.0], [259.0466, 398.0], [259.083191, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 259.1504 Da; putative annotation: N/A; putative formula: C15H21N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:10774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351200", "EXTRACTSCAN": "29661", "SCANS": "29661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c01-9835000000-c075d9077d2e8b2e35a5"}, "peaks": [[50.573299, 48.0], [54.573601, 47.0], [54.8041, 49.0], [55.229801, 50.0], [59.012501, 999.0], [61.9869, 207.0], [65.569, 55.0], [68.195198, 59.0], [71.012398, 156.0], [83.012802, 74.0], [83.394203, 73.0], [89.023102, 118.0], [90.7967, 55.0], [92.175797, 73.0], [97.028099, 95.0], [97.535004, 56.0], [101.023102, 133.0], [119.033997, 65.0], [123.044098, 77.0], [130.2509, 58.0], [136.931, 137.0], [138.928101, 67.0], [142.804703, 65.0], [146.960205, 142.0], [149.023193, 77.0], [161.045105, 82.0], [164.926407, 447.0], [166.923599, 217.0], [167.033493, 117.0], [174.955093, 405.0], [180.026505, 68.0], [200.579697, 60.0], [205.012405, 70.0], [207.147797, 63.0], [225.108398, 68.0], [232.914398, 141.0], [234.911407, 117.0], [250.391098, 71.0], [277.361786, 71.0], [289.071106, 182.0], [317.069397, 66.0], [329.066193, 72.0], [331.175507, 123.0], [347.078094, 272.0], [348.080505, 121.0], [349.186798, 275.0], [391.19751, 339.0], [392.201385, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sinapoyl malate-4'-methyl ester (NMR) - 26.8632eV (delta mass: 238.0813 Da; putative annotation: N/A; putative formula: C8H10N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-13-ESIneg_01_30837:scan:2692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351201", "EXTRACTSCAN": "29662", "SCANS": "29662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bc-0977000000-7a1d045d91cf760b1b01"}, "peaks": [[75.009102, 96.0], [113.029297, 53.0], [119.051399, 62.0], [135.092499, 40.0], [135.172806, 45.0], [147.046799, 94.0], [149.025101, 209.0], [150.029495, 53.0], [163.972305, 48.0], [164.048401, 277.0], [164.226105, 45.0], [165.020004, 65.0], [165.052399, 78.0], [172.9758, 67.0], [175.005402, 75.0], [178.986099, 67.0], [179.430603, 67.0], [190.028107, 448.0], [190.594498, 72.0], [191.029999, 191.0], [191.072906, 39.0], [191.126297, 52.0], [205.050598, 288.0], [207.032501, 59.0], [208.038101, 74.0], [209.0457, 59.0], [221.060303, 58.0], [221.078506, 71.0], [223.060394, 783.0], [223.378006, 52.0], [223.890396, 41.0], [224.062805, 83.0], [230.639404, 45.0], [247.058502, 43.0], [247.200394, 40.0], [325.09021, 52.0], [352.076996, 52.0], [353.082489, 83.0], [353.239685, 72.0], [354.087097, 112.0], [367.10321, 999.0], [367.309387, 68.0], [367.459106, 47.0], [367.697205, 48.0], [369.113403, 44.0], [369.271606, 58.0], [369.326202, 40.0], [369.549896, 48.0], [369.599304, 47.0], [591.21051, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 171.9796 Da; putative annotation: N/A; putative formula: CH4N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:8030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351202", "EXTRACTSCAN": "29663", "SCANS": "29663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4893000000-b1a4e7d6e4ca45da545f"}, "peaks": [[59.013199, 585.0], [63.400501, 69.0], [64.825104, 59.0], [69.172798, 55.0], [71.013199, 361.0], [84.678802, 65.0], [89.024101, 674.0], [99.008499, 77.0], [101.0242, 535.0], [109.029297, 135.0], [113.024399, 206.0], [113.060799, 999.0], [114.064301, 87.0], [115.205002, 69.0], [119.034897, 215.0], [120.731903, 66.0], [122.458199, 58.0], [127.076401, 293.0], [131.035004, 63.0], [141.092102, 88.0], [146.960907, 82.0], [155.071396, 163.0], [162.787704, 65.0], [169.574707, 68.0], [174.9561, 125.0], [175.0401, 71.0], [189.019501, 82.0], [190.026901, 110.0], [191.035004, 74.0], [201.019608, 129.0], [211.039902, 346.0], [214.998093, 90.0], [217.014404, 488.0], [218.022705, 76.0], [228.942398, 91.0], [233.044907, 383.0], [245.008896, 425.0], [246.012299, 87.0], [249.040604, 144.0], [250.274307, 75.0], [261.003815, 199.0], [261.039703, 405.0], [270.364685, 75.0], [277.035187, 274.0], [277.134613, 92.0], [288.999207, 128.0], [289.03479, 179.0], [306.936096, 66.0], [321.024689, 644.0], [321.155609, 544.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 546.3446 Da; putative annotation: N/A; putative formula: C36H51PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.401000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:4154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351203", "EXTRACTSCAN": "29664", "SCANS": "29664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ll0-5301039000-4a963d48c1d77b43888f"}, "peaks": [[52.054901, 29.0], [59.014099, 331.0], [71.014297, 264.0], [73.030098, 57.0], [73.931702, 42.0], [75.932899, 39.0], [82.769096, 27.0], [83.014, 41.0], [85.030197, 124.0], [87.159698, 31.0], [89.025002, 147.0], [101.024696, 285.0], [113.025398, 203.0], [119.035004, 46.0], [125.025398, 70.0], [143.035202, 46.0], [158.970703, 30.0], [161.045898, 51.0], [201.151993, 41.0], [204.531097, 29.0], [359.282288, 279.0], [392.201385, 44.0], [467.164398, 53.0], [503.324402, 262.0], [521.337585, 485.0], [665.377686, 999.0], [683.390076, 815.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 313.2297 Da; putative annotation: N/A; putative formula: C15H31N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "816.391000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-3_neg:scan:9964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351204", "EXTRACTSCAN": "29665", "SCANS": "29665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0002426090-a48120109caec7e43a65"}, "peaks": [[97.027603, 24.0], [205.048004, 23.0], [271.153412, 13.0], [329.235687, 232.0], [330.228607, 103.0], [330.244995, 68.0], [336.221313, 44.0], [402.241394, 25.0], [431.259308, 133.0], [432.265808, 26.0], [491.275696, 53.0], [491.301208, 202.0], [492.285492, 307.0], [534.296387, 272.0], [576.307983, 119.0], [636.328003, 60.0], [654.343384, 286.0], [654.384583, 143.0], [695.372925, 147.0], [696.344177, 174.0], [696.368225, 239.0], [738.387085, 43.0], [816.249023, 35.0], [816.300293, 46.0], [816.372498, 198.0], [816.383972, 48.0], [816.405273, 999.0], [816.441406, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 188.1206 Da; putative annotation: N/A; putative formula: C6H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351205", "EXTRACTSCAN": "29666", "SCANS": "29666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fs-6890200000-86f41cca82c83891e662"}, "peaks": [[55.017899, 35.0], [57.033798, 70.0], [59.013, 180.0], [61.987598, 72.0], [71.013199, 250.0], [72.992401, 96.0], [73.028702, 46.0], [75.008003, 68.0], [79.956802, 200.0], [80.964699, 29.0], [83.013298, 39.0], [85.0242, 15.0], [85.028999, 298.0], [87.008301, 52.0], [89.024101, 15.0], [92.083099, 21.0], [95.013496, 54.0], [96.959801, 97.0], [99.008598, 74.0], [101.0242, 44.0], [103.003304, 16.0], [107.050102, 17.0], [113.024399, 311.0], [114.027702, 27.0], [121.065903, 91.0], [122.0373, 49.0], [135.045197, 79.0], [136.052902, 282.0], [148.052902, 68.0], [149.060806, 802.0], [150.068893, 246.0], [151.076797, 104.0], [153.0923, 15.0], [162.069, 30.0], [163.076096, 48.0], [175.024704, 94.0], [193.035507, 68.0], [203.108307, 17.0], [204.115295, 98.0], [205.123093, 103.0], [218.131104, 144.0], [219.064697, 15.0], [219.138794, 599.0], [220.142807, 113.0], [233.119003, 32.0], [249.113205, 119.0], [263.128906, 999.0], [264.131989, 163.0], [288.168396, 15.0], [425.182709, 672.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Propane-1,3-diyl bis(4-aminobenzoate) (delta mass: 27.9945 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE30:scan:4044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351206", "EXTRACTSCAN": "29667", "SCANS": "29667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-b31207b03b62d9d173b9"}, "peaks": [[92.050499, 66.0], [120.045303, 46.0], [135.032593, 11.0], [136.040298, 999.0], [164.035294, 206.0], [204.066696, 48.0], [313.119507, 103.0], [341.113892, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 460.4066 Da; putative annotation: N/A; putative formula: C34H52)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.442000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097171_n:scan:2304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351207", "EXTRACTSCAN": "29668", "SCANS": "29668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7900003000-12d2cf83a048576681b9"}, "peaks": [[59.012501, 546.0], [61.027802, 141.0], [70.641602, 110.0], [71.012497, 229.0], [72.991501, 532.0], [75.007599, 150.0], [78.957497, 135.0], [85.783302, 102.0], [89.023003, 293.0], [91.190598, 116.0], [101.022903, 867.0], [112.9841, 278.0], [115.862099, 121.0], [125.095802, 290.0], [126.3946, 116.0], [131.032898, 96.0], [131.227402, 121.0], [131.653702, 109.0], [153.205399, 102.0], [153.404007, 134.0], [187.096405, 293.0], [193.038406, 133.0], [197.190598, 211.0], [315.763794, 135.0], [451.621887, 130.0], [520.537781, 142.0], [653.447571, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 223.166 Da; putative annotation: N/A; putative formula: C8H17N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_30NEG:scan:5450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351208", "EXTRACTSCAN": "29669", "SCANS": "29669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6300900000-662d780a7bcf385c796a"}, "peaks": [[55.648399, 23.0], [55.7019, 26.0], [61.7365, 21.0], [62.245998, 19.0], [64.414299, 20.0], [71.013901, 58.0], [72.993103, 82.0], [75.008904, 44.0], [76.020302, 23.0], [80.507004, 21.0], [84.881599, 22.0], [85.0298, 131.0], [86.033203, 35.0], [86.239502, 20.0], [87.009102, 51.0], [87.715103, 19.0], [94.360802, 20.0], [95.014, 31.0], [99.167503, 22.0], [101.024696, 38.0], [107.815598, 22.0], [113.025002, 154.0], [114.028099, 44.0], [115.003502, 20.0], [136.741196, 23.0], [175.026001, 24.0], [184.093506, 20.0], [193.036804, 55.0], [194.040802, 24.0], [234.862793, 25.0], [240.170303, 45.0], [416.204407, 999.0], [416.287811, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 101.9311 Da; putative annotation: N/A; putative formula: C2H-1OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-2_NEG:scan:4720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351209", "EXTRACTSCAN": "29670", "SCANS": "29670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0303900000-3cc45fdfdadd94c61775"}, "peaks": [[64.142502, 19.0], [80.217003, 17.0], [100.934303, 79.0], [103.516998, 20.0], [116.929199, 277.0], [160.937698, 58.0], [162.917206, 17.0], [175.925705, 25.0], [176.933304, 31.0], [188.372498, 23.0], [233.481903, 17.0], [281.154999, 43.0], [327.161499, 53.0], [341.122406, 33.0], [349.09079, 27.0], [365.092499, 20.0], [367.101501, 58.0], [368.036591, 53.0], [383.261597, 27.0], [385.113312, 251.0], [393.08609, 42.0], [396.0672, 55.0], [410.086212, 46.0], [411.091888, 999.0], [411.195801, 30.0], [429.104004, 112.0], [429.213013, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 30.0094 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:5850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351210", "EXTRACTSCAN": "29671", "SCANS": "29671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0909-9500000000-132406acab7ff5e21497"}, "peaks": [[54.334099, 64.0], [55.017601, 96.0], [57.033401, 118.0], [59.012501, 631.0], [59.592499, 79.0], [69.033203, 74.0], [69.1492, 156.0], [69.153397, 483.0], [71.012604, 288.0], [74.076302, 89.0], [85.028297, 495.0], [85.326698, 65.0], [87.043999, 143.0], [90.677597, 67.0], [94.098198, 69.0], [96.775703, 73.0], [96.780998, 180.0], [101.023399, 261.0], [120.686302, 79.0], [128.632401, 71.0], [133.049606, 118.0], [162.838104, 72.0], [162.891998, 84.0], [163.002899, 115.0], [163.059998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 190.0999 Da; putative annotation: N/A; putative formula: C5H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_072:scan:3444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351211", "EXTRACTSCAN": "29672", "SCANS": "29672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9521000000-a81ee745a7414a6874df"}, "peaks": [[57.0336, 716.0], [59.012798, 999.0], [66.162697, 122.0], [71.013199, 227.0], [71.049698, 163.0], [72.991898, 329.0], [73.028297, 414.0], [83.049896, 206.0], [85.028198, 353.0], [85.064903, 194.0], [87.007599, 356.0], [87.044098, 283.0], [97.029602, 139.0], [99.043701, 244.0], [111.080704, 222.0], [113.022598, 188.0], [127.041702, 137.0], [135.082001, 170.0], [137.096298, 205.0], [139.075897, 194.0], [149.095795, 148.0], [151.111603, 236.0], [163.113205, 297.0], [165.091797, 178.0], [174.456406, 136.0], [177.128098, 174.0], [179.108795, 149.0], [179.142593, 183.0], [189.127701, 231.0], [203.143494, 215.0], [205.157501, 160.0], [207.101303, 160.0], [247.169907, 330.0], [265.181488, 363.0], [309.16861, 271.0], [353.171112, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-benzimidazole-2-thiol (delta mass: 76.034 Da; putative annotation: N/A; putative formula: C6H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE90_508:scan:8459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351212", "EXTRACTSCAN": "29673", "SCANS": "29673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsi-6900000000-58ea1d4e3d589e3e55e6"}, "peaks": [[50.002998, 59.0], [59.9669, 203.0], [63.023701, 76.0], [65.002998, 221.0], [65.039398, 137.0], [65.998299, 247.0], [66.600403, 77.0], [68.998001, 136.0], [75.962196, 245.0], [87.024101, 253.0], [87.527901, 67.0], [89.040001, 97.0], [101.039803, 180.0], [101.358803, 65.0], [104.026802, 439.0], [107.9618, 62.0], [117.034897, 201.0], [117.721703, 63.0], [121.364998, 74.0], [134.024902, 999.0], [145.029694, 97.0], [148.040802, 150.0], [178.566696, 66.0], [183.593796, 64.0], [205.085205, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 158.0205 Da; putative annotation: N/A; putative formula: C6H6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:5082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351213", "EXTRACTSCAN": "29674", "SCANS": "29674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000000000-b068fdede931c58c6e6a"}, "peaks": [[58.029099, 35.0], [58.029301, 58.0], [58.029499, 64.0], [58.029701, 43.0], [71.013199, 49.0], [71.013496, 77.0], [71.013802, 81.0], [71.014099, 54.0], [79.956398, 69.0], [79.956703, 153.0], [79.9571, 244.0], [79.957397, 263.0], [79.957802, 177.0], [79.958099, 91.0], [80.9646, 57.0], [80.964897, 92.0], [80.965302, 100.0], [80.965599, 68.0], [80.966003, 34.0], [85.0289, 47.0], [85.029297, 77.0], [85.029701, 84.0], [85.029999, 56.0], [87.007896, 67.0], [87.008301, 119.0], [87.008698, 162.0], [87.009102, 133.0], [87.009499, 79.0], [95.951103, 48.0], [95.951599, 107.0], [95.952003, 172.0], [95.952499, 185.0], [95.952904, 123.0], [95.9534, 62.0], [96.958199, 38.0], [96.958603, 110.0], [96.959099, 359.0], [96.959503, 684.0], [96.959999, 999.0], [96.960403, 906.0], [96.960899, 559.0], [96.961304, 237.0], [96.9618, 60.0], [138.969498, 48.0], [138.970306, 75.0], [138.9711, 74.0], [138.971802, 47.0], [300.037292, 56.0], [300.039703, 72.0], [300.042206, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 358.142 Da; putative annotation: N/A; putative formula: C12H28N2O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351214", "EXTRACTSCAN": "29675", "SCANS": "29675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9710000000-95e7371418c265f10c93"}, "peaks": [[57.0336, 252.0], [59.012798, 484.0], [67.017899, 156.0], [69.033401, 208.0], [71.012802, 253.0], [72.992104, 558.0], [73.028503, 999.0], [75.007698, 283.0], [81.033401, 174.0], [83.012802, 237.0], [83.049202, 201.0], [85.028397, 297.0], [87.007599, 461.0], [95.049004, 229.0], [97.028297, 405.0], [97.064903, 166.0], [99.007797, 382.0], [99.044197, 285.0], [101.023499, 273.0], [107.049004, 200.0], [109.028603, 235.0], [111.007896, 273.0], [111.043999, 220.0], [113.023598, 190.0], [113.059502, 156.0], [115.919502, 198.0], [116.927696, 291.0], [121.065102, 184.0], [123.043999, 198.0], [125.023598, 275.0], [125.059898, 188.0], [127.039703, 205.0], [137.060593, 205.0], [139.038803, 298.0], [147.0811, 209.0], [151.039597, 157.0], [151.075699, 166.0], [153.054794, 154.0], [157.0495, 178.0], [165.054596, 230.0], [169.050598, 163.0], [179.070007, 190.0], [203.070694, 184.0], [217.086395, 174.0], [220.128204, 485.0], [231.102295, 163.0], [299.128906, 157.0], [329.141815, 170.0], [341.138702, 161.0], [357.133698, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cotarnine Chloride (delta mass: 58.6841 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.754000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:22-01391_NEG:scan:7254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351215", "EXTRACTSCAN": "29676", "SCANS": "29676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9322000000-052f9b3f69d0c9b04c05"}, "peaks": [[57.671501, 76.0], [63.382, 69.0], [76.870003, 63.0], [79.529404, 68.0], [82.8741, 69.0], [89.408798, 78.0], [92.928101, 353.0], [94.925201, 999.0], [96.922302, 351.0], [96.959503, 88.0], [107.014702, 68.0], [120.630699, 73.0], [145.077301, 75.0], [152.883194, 296.0], [154.880295, 225.0], [155.5914, 76.0], [191.2285, 71.0], [210.998703, 142.0], [212.838898, 133.0], [285.858307, 88.0], [292.874695, 86.0], [294.860992, 88.0], [295.120789, 99.0], [301.131409, 95.0], [331.119385, 127.0], [331.154205, 211.0], [331.190704, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 466.3076 Da; putative annotation: N/A; putative formula: C22H46N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351216", "EXTRACTSCAN": "29677", "SCANS": "29677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-2dd5e954a06b4bb6e67a"}, "peaks": [[50.865799, 38.0], [51.7827, 39.0], [52.460899, 39.0], [56.014702, 44.0], [59.012501, 691.0], [61.9869, 63.0], [62.843102, 43.0], [71.012497, 559.0], [72.991699, 115.0], [85.028, 115.0], [87.007301, 55.0], [87.195198, 50.0], [89.023003, 999.0], [91.796402, 78.0], [91.802299, 97.0], [95.012299, 60.0], [101.023102, 345.0], [102.246101, 74.0], [107.743401, 58.0], [109.028, 50.0], [113.023102, 364.0], [116.9272, 181.0], [117.642601, 48.0], [118.595802, 48.0], [119.033699, 405.0], [123.007401, 160.0], [123.043404, 56.0], [125.023697, 69.0], [133.027695, 86.0], [134.036697, 46.0], [135.0439, 802.0], [136.046906, 73.0], [147.007401, 46.0], [161.0233, 336.0], [161.044601, 61.0], [162.027603, 68.0], [178.615204, 48.0], [179.033707, 567.0], [196.404099, 46.0], [229.465698, 57.0], [233.712006, 61.0], [300.381012, 78.0], [300.508789, 60.0], [311.446014, 53.0], [409.074188, 56.0], [409.289703, 55.0], [465.299591, 70.0], [483.586212, 60.0], [552.150208, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 30.0 eV (delta mass: 146.0479 Da; putative annotation: N/A; putative formula: C8H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085563:MWE_partly_hydrolyzed_sugars_125Dom_HCl_1_100_30:scan:911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351217", "EXTRACTSCAN": "29678", "SCANS": "29678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2011900000-c990f1ca362ff90ab389"}, "peaks": [[66.903702, 27.0], [96.958702, 205.0], [138.969193, 75.0], [225.006699, 86.0], [241.002502, 113.0], [345.049286, 152.0], [405.070587, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 497.4466 Da; putative annotation: N/A; putative formula: C31H55N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351218", "EXTRACTSCAN": "29679", "SCANS": "29679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-8940000000-a64d8c14aa6bdbe2a5c2"}, "peaks": [[52.556801, 36.0], [56.204899, 34.0], [57.0336, 46.0], [58.097698, 33.0], [58.5438, 35.0], [59.012798, 199.0], [65.875702, 38.0], [68.347, 46.0], [68.573898, 38.0], [68.713097, 37.0], [71.012802, 377.0], [72.991997, 88.0], [75.007698, 93.0], [78.121201, 34.0], [79.987602, 37.0], [85.028503, 231.0], [87.007698, 171.0], [89.020203, 38.0], [89.023399, 102.0], [91.940903, 53.0], [99.007797, 71.0], [99.222, 39.0], [101.023399, 63.0], [103.351898, 35.0], [106.171898, 37.0], [111.080498, 127.0], [113.023399, 530.0], [158.322693, 40.0], [172.097305, 999.0], [175.024307, 63.0], [191.983994, 36.0], [198.311905, 38.0], [205.075607, 40.0], [215.092194, 100.0], [233.185593, 36.0], [253.093506, 121.0], [255.2332, 621.0], [303.496704, 58.0], [303.513794, 62.0], [364.813507, 39.0], [390.176392, 44.0], [497.959503, 38.0], [690.481018, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 275.1676 Da; putative annotation: N/A; putative formula: C20H21N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_02_T10_NEG:scan:3207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351219", "EXTRACTSCAN": "29680", "SCANS": "29680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9100000000-7ae32575c047a5799654"}, "peaks": [[55.018299, 87.0], [57.0336, 104.0], [57.034, 135.0], [57.034401, 106.0], [59.013, 115.0], [59.0135, 141.0], [59.013901, 102.0], [71.011803, 140.0], [71.012398, 436.0], [71.012901, 755.0], [71.013496, 989.0], [71.014099, 775.0], [71.014603, 456.0], [71.015198, 154.0], [72.991501, 195.0], [72.992104, 366.0], [72.992699, 527.0], [72.993301, 466.0], [72.993896, 283.0], [72.994499, 114.0], [75.006401, 91.0], [75.007004, 329.0], [75.007599, 659.0], [75.008202, 999.0], [75.008904, 953.0], [75.009499, 602.0], [75.010101, 276.0], [85.027702, 248.0], [85.028503, 468.0], [85.029198, 674.0], [85.0299, 594.0], [85.030701, 364.0], [85.031403, 153.0], [87.0075, 163.0], [87.008301, 256.0], [87.009003, 258.0], [87.009804, 167.0], [87.010597, 82.0], [103.002403, 88.0], [103.003403, 127.0], [103.004402, 109.0], [113.021797, 199.0], [113.022903, 393.0], [113.024002, 585.0], [113.0252, 542.0], [113.026299, 338.0], [113.027496, 149.0], [193.033905, 124.0], [193.036499, 138.0], [193.039001, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 129.9752 Da; putative annotation: N/A; putative formula: C3H3N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:6880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351220", "EXTRACTSCAN": "29681", "SCANS": "29681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9820000000-e5bde982c5430e75f3fb"}, "peaks": [[57.033199, 74.0], [59.012501, 401.0], [71.012497, 165.0], [72.9916, 47.0], [73.028, 44.0], [74.023201, 45.0], [75.007401, 151.0], [79.955902, 143.0], [80.963799, 35.0], [83.048798, 54.0], [85.028099, 331.0], [87.007401, 109.0], [87.043701, 63.0], [89.023003, 107.0], [90.984497, 38.0], [91.038696, 29.0], [94.979202, 36.0], [95.012398, 80.0], [96.958702, 288.0], [99.007301, 153.0], [111.0802, 30.0], [113.023102, 330.0], [115.002296, 33.0], [117.018097, 77.0], [129.017899, 35.0], [133.064804, 102.0], [135.044205, 27.0], [139.038803, 160.0], [141.009903, 62.0], [146.059998, 999.0], [146.9599, 37.0], [147.063293, 89.0], [149.059692, 33.0], [165.127197, 32.0], [174.954803, 26.0], [175.023605, 54.0], [175.111496, 45.0], [183.138596, 66.0], [206.057602, 55.0], [207.065308, 136.0], [221.081207, 32.0], [227.128006, 63.0], [241.123001, 83.0], [257.129395, 30.0], [283.086914, 42.0], [283.119202, 53.0], [285.171814, 25.0], [287.61261, 25.0], [289.104797, 114.0], [297.138702, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 167.035 Da; putative annotation: N/A; putative formula: C4H10NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_GF_2:scan:5740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351221", "EXTRACTSCAN": "29682", "SCANS": "29682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4529000000-b61a87fd95af853fe686"}, "peaks": [[57.033501, 34.0], [59.0126, 22.0], [71.012398, 21.0], [84.020302, 21.0], [85.028297, 684.0], [87.007301, 26.0], [90.932404, 76.0], [96.007797, 42.0], [100.039101, 36.0], [100.940399, 27.0], [106.926903, 20.0], [108.044098, 30.0], [109.039497, 20.0], [111.007401, 34.0], [112.984299, 41.0], [113.034302, 21.0], [115.927696, 57.0], [127.050301, 49.0], [128.033905, 37.0], [129.018097, 73.0], [147.028702, 130.0], [151.050095, 197.0], [154.013504, 75.0], [167.032898, 24.0], [167.046799, 68.0], [172.119598, 22.0], [184.071594, 57.0], [187.070496, 20.0], [191.018906, 140.0], [202.082306, 24.0], [209.029404, 111.0], [211.035004, 22.0], [225.050201, 36.0], [238.1185, 25.0], [240.027695, 22.0], [253.093002, 23.0], [266.044006, 26.0], [268.022797, 50.0], [268.059387, 32.0], [284.017792, 28.0], [286.034088, 116.0], [296.054199, 80.0], [301.114288, 30.0], [312.049805, 91.0], [314.065186, 63.0], [322.066895, 22.0], [340.044006, 27.0], [357.150299, 44.0], [358.054596, 999.0], [358.160889, 620.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 560.3246 Da; putative annotation: N/A; putative formula: C26H48N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.433000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E5_RE5_01_8379:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351222", "EXTRACTSCAN": "29683", "SCANS": "29683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-1931002060-e5a26e5bd582e8db0728"}, "peaks": [[85.030296, 145.0], [99.008797, 158.0], [101.033096, 184.0], [113.025101, 398.0], [121.033401, 117.0], [125.0205, 88.0], [131.034698, 102.0], [143.0383, 358.0], [161.043503, 482.0], [163.0737, 68.0], [173.026794, 87.0], [174.957504, 167.0], [179.054001, 437.0], [180.062393, 92.0], [221.065903, 229.0], [235.096405, 73.0], [245.084595, 116.0], [248.955704, 59.0], [263.088287, 256.0], [280.957489, 100.0], [281.090393, 122.0], [321.140015, 67.0], [323.100403, 82.0], [323.133514, 99.0], [327.12561, 83.0], [332.109314, 40.0], [341.110992, 84.0], [369.199707, 77.0], [419.131805, 57.0], [464.095886, 55.0], [465.180298, 79.0], [562.18573, 74.0], [568.145691, 89.0], [675.339783, 552.0], [676.34137, 215.0], [692.19458, 66.0], [807.406189, 36.0], [837.321289, 41.0], [837.384277, 999.0], [838.382629, 373.0], [853.394714, 180.0], [854.396606, 267.0], [855.409302, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 58.0461 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S10:scan:1316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351223", "EXTRACTSCAN": "29684", "SCANS": "29684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-3809000000-3c64a38ad4e008d5ea0b"}, "peaks": [[55.200802, 71.0], [55.6007, 73.0], [57.034698, 87.0], [59.014099, 108.0], [68.2948, 74.0], [74.446899, 81.0], [79.362198, 76.0], [99.926102, 332.0], [100.927101, 90.0], [100.934196, 255.0], [107.864304, 75.0], [108.940598, 70.0], [108.978699, 89.0], [112.2892, 77.0], [115.920898, 220.0], [116.929001, 826.0], [118.020599, 73.0], [119.625, 76.0], [124.893204, 72.0], [132.203003, 80.0], [218.020996, 107.0], [300.971802, 87.0], [333.281006, 137.0], [351.291504, 167.0], [359.131012, 86.0], [377.143311, 307.0], [395.15451, 999.0], [395.276093, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 62.0259 Da; putative annotation: N/A; putative formula: C4H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P6G:scan:3466", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351224", "EXTRACTSCAN": "29685", "SCANS": "29685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7908000000-a063249f2517ebb4b847"}, "peaks": [[53.129002, 50.0], [61.4468, 62.0], [62.393299, 52.0], [66.242699, 54.0], [69.168297, 61.0], [71.013298, 182.0], [74.241302, 61.0], [80.204399, 57.0], [89.024101, 610.0], [91.028099, 124.0], [101.023804, 159.0], [107.452103, 62.0], [113.023804, 212.0], [119.034401, 127.0], [123.8592, 54.0], [141.071304, 79.0], [145.399399, 52.0], [148.101395, 56.0], [173.458694, 320.0], [179.055298, 187.0], [180.058594, 93.0], [181.060303, 71.0], [187.360397, 53.0], [300.416992, 58.0], [306.696686, 55.0], [323.091095, 59.0], [341.1091, 127.0], [342.111786, 74.0], [343.113586, 999.0], [344.316895, 58.0], [354.742798, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 100.0326 Da; putative annotation: N/A; putative formula: C8H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098499_n:scan:139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351225", "EXTRACTSCAN": "29686", "SCANS": "29686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7p-5950000000-bb5b2f8574332131b44c"}, "peaks": [[55.682701, 48.0], [59.012402, 120.0], [65.354202, 48.0], [71.012199, 211.0], [72.991501, 138.0], [75.007103, 52.0], [78.957397, 66.0], [83.012199, 63.0], [85.028099, 306.0], [87.007004, 108.0], [87.043404, 86.0], [89.022903, 101.0], [94.979301, 75.0], [96.958603, 584.0], [99.007004, 71.0], [101.003799, 128.0], [101.023003, 85.0], [105.0177, 284.0], [113.023003, 265.0], [115.001999, 64.0], [117.0177, 58.0], [127.049599, 121.0], [128.033997, 57.0], [129.018402, 232.0], [129.054199, 94.0], [130.049896, 56.0], [131.014404, 805.0], [131.033493, 199.0], [139.000397, 98.0], [141.181, 45.0], [142.096497, 52.0], [142.997604, 57.0], [155.045197, 48.0], [156.998306, 67.0], [157.012299, 69.0], [161.044403, 112.0], [172.976898, 52.0], [173.025406, 92.0], [173.044601, 160.0], [173.057297, 86.0], [175.024597, 69.0], [178.168396, 45.0], [187.838699, 52.0], [203.036102, 500.0], [220.7117, 51.0], [233.047302, 152.0], [247.014206, 58.0], [274.881012, 219.0], [292.891296, 74.0], [293.066986, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 268.0961 Da; putative annotation: N/A; putative formula: C14H12N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240507_NEG_B1:scan:1222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351226", "EXTRACTSCAN": "29687", "SCANS": "29687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-7856900000-9fa7e6da02e764081f10"}, "peaks": [[57.034901, 113.0], [59.014099, 223.0], [71.014099, 53.0], [72.993301, 152.0], [73.029602, 112.0], [83.050797, 80.0], [85.0299, 75.0], [87.009102, 147.0], [87.045601, 75.0], [95.050797, 53.0], [97.066498, 54.0], [99.0457, 76.0], [111.045799, 63.0], [113.025299, 61.0], [115.040604, 68.0], [123.082497, 52.0], [125.061302, 82.0], [127.040802, 57.0], [135.082199, 82.0], [137.0616, 61.0], [137.098297, 56.0], [139.040695, 58.0], [139.077698, 65.0], [149.098297, 58.0], [151.077805, 75.0], [153.056595, 51.0], [163.077301, 51.0], [163.113403, 75.0], [165.093399, 76.0], [177.092896, 55.0], [189.129105, 128.0], [191.108597, 60.0], [193.088104, 53.0], [207.103806, 62.0], [207.140106, 132.0], [233.119705, 142.0], [244.174698, 64.0], [251.130203, 162.0], [277.109497, 101.0], [295.119385, 212.0], [295.156097, 62.0], [313.129791, 100.0], [321.099396, 63.0], [339.102112, 212.0], [339.146301, 127.0], [357.109985, 227.0], [357.160797, 107.0], [383.090607, 328.0], [401.108704, 999.0], [401.151093, 527.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-histamine; LC-tDDA; CE10 (delta mass: 43.9895 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_07_Pool_Hilic_neg-Pool:scan:1635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351227", "EXTRACTSCAN": "29688", "SCANS": "29688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-1900000000-7139729a8f8a769b6423"}, "peaks": [[58.0271, 74.0], [76.970901, 85.0], [80.036797, 87.0], [80.968697, 58.0], [81.045097, 175.0], [93.045097, 250.0], [94.980103, 253.0], [100.923599, 65.0], [110.071602, 999.0], [117.928596, 35.0], [152.0811, 120.0], [154.060501, 382.0], [160.002594, 62.0], [160.891403, 823.0], [177.890701, 908.0], [195.906693, 386.0], [196.070999, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(4-Chlorophenyl)-7-hydroxy-2-methyl-4H-chromen-4-one (delta mass: 44.034 Da; putative annotation: N/A; putative formula: CH4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351228", "EXTRACTSCAN": "29689", "SCANS": "29689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-0900000000-5f11d93c3b296d0db0ac"}, "peaks": [[72.991501, 11.0], [105.033203, 15.0], [109.028099, 825.0], [117.033203, 41.0], [119.048798, 19.0], [121.028099, 42.0], [124.015404, 14.0], [133.028198, 180.0], [134.036102, 91.0], [135.043793, 798.0], [137.022995, 64.0], [139.038803, 29.0], [147.043503, 11.0], [149.0233, 29.0], [150.030807, 31.0], [151.038803, 121.0], [165.018005, 13.0], [175.038895, 141.0], [177.017899, 41.0], [178.026001, 157.0], [179.033905, 999.0], [191.033798, 12.0], [219.029205, 119.0], [239.034393, 15.0], [241.050507, 12.0], [285.040009, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 518.1847 Da; putative annotation: N/A; putative formula: C19H34O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-2-420_IR02_032:scan:5277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351229", "EXTRACTSCAN": "29690", "SCANS": "29690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3690000100-610b770469a6d56f5169"}, "peaks": [[59.013302, 13.0], [61.042198, 12.0], [71.013298, 67.0], [72.992798, 89.0], [73.029198, 43.0], [81.160896, 11.0], [83.013603, 11.0], [85.029404, 65.0], [95.014, 16.0], [99.009102, 25.0], [101.024696, 50.0], [103.040497, 13.0], [108.376198, 11.0], [113.024597, 198.0], [115.040604, 12.0], [116.802498, 10.0], [129.019608, 84.0], [131.035202, 124.0], [157.014496, 75.0], [175.024902, 148.0], [207.051102, 999.0], [212.038193, 10.0], [261.296295, 13.0], [272.907501, 10.0], [411.466614, 15.0], [508.570801, 13.0], [536.090515, 12.0], [706.217773, 15.0], [711.218994, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 338.1027 Da; putative annotation: N/A; putative formula: C18H10N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230905_NEG_B0:scan:1090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351230", "EXTRACTSCAN": "29691", "SCANS": "29691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7732900000-2499190c9a63b8c1f103"}, "peaks": [[57.034901, 91.0], [59.014198, 220.0], [71.014297, 94.0], [72.9935, 223.0], [73.0299, 125.0], [83.050598, 93.0], [85.029999, 86.0], [87.0093, 161.0], [87.045502, 77.0], [95.050499, 81.0], [97.0299, 90.0], [97.066399, 104.0], [99.0093, 102.0], [99.045799, 89.0], [109.066803, 120.0], [111.009102, 69.0], [111.046204, 94.0], [115.040802, 80.0], [116.929199, 119.0], [121.067001, 104.0], [123.045998, 77.0], [127.041397, 67.0], [135.082199, 101.0], [137.061401, 102.0], [139.040497, 79.0], [139.077698, 67.0], [151.077606, 77.0], [153.056793, 98.0], [163.077194, 68.0], [173.098404, 71.0], [187.1138, 77.0], [189.093002, 81.0], [189.128799, 87.0], [215.144897, 137.0], [217.088394, 80.0], [217.125397, 80.0], [233.119904, 106.0], [233.156006, 103.0], [241.124496, 73.0], [259.135101, 137.0], [277.1474, 94.0], [303.125397, 117.0], [321.13501, 134.0], [365.125092, 145.0], [383.130493, 102.0], [409.104004, 224.0], [427.11319, 195.0], [427.168793, 107.0], [453.098694, 329.0], [471.120911, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORMETANEPHRINE (delta mass: 131.0628 Da; putative annotation: N/A; putative formula: C3H9N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_11-01:scan:1369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351231", "EXTRACTSCAN": "29692", "SCANS": "29692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0900000000-2b502920212685c3c8b0"}, "peaks": [[57.975101, 13.0], [59.013199, 13.0], [72.992699, 16.0], [75.0084, 26.0], [93.034401, 11.0], [96.959999, 14.0], [121.066002, 80.0], [127.1129, 11.0], [130.087296, 10.0], [131.050293, 91.0], [137.024506, 18.0], [145.065903, 71.0], [147.045197, 21.0], [149.060898, 999.0], [150.064194, 109.0], [163.076599, 537.0], [164.079895, 60.0], [165.055695, 16.0], [189.055893, 13.0], [207.175797, 21.0], [251.165497, 28.0], [253.180893, 14.0], [269.118103, 14.0], [269.1763, 21.0], [285.124298, 11.0], [287.140198, 11.0], [297.170898, 14.0], [313.106201, 34.0], [313.145203, 17.0], [313.165894, 32.0], [313.203613, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 122.0367 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_Z1_Blank_2:scan:507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351232", "EXTRACTSCAN": "29693", "SCANS": "29693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2690000000-324d1d011b78077631ba"}, "peaks": [[55.0187, 30.0], [59.013699, 375.0], [72.991798, 92.0], [73.030197, 92.0], [87.006104, 50.0], [97.030197, 53.0], [99.044601, 54.0], [101.021103, 27.0], [101.062302, 108.0], [107.051003, 250.0], [109.024803, 112.0], [116.071899, 58.0], [124.077797, 150.0], [127.039703, 121.0], [139.039902, 143.0], [151.0383, 165.0], [153.054703, 67.0], [155.034607, 67.0], [165.064804, 104.0], [169.098206, 35.0], [170.155304, 210.0], [193.0522, 149.0], [200.056595, 152.0], [207.0616, 116.0], [211.060303, 176.0], [225.074005, 121.0], [225.141907, 40.0], [241.071793, 84.0], [267.092804, 132.0], [285.051514, 250.0], [285.095001, 999.0], [285.180115, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 70.0012 Da; putative annotation: N/A; putative formula: C2H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I48_Z1_S1:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351233", "EXTRACTSCAN": "29694", "SCANS": "29694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2960000000-16bca0c9c6ecb25cc0cd"}, "peaks": [[59.014, 235.0], [68.998901, 19.0], [71.013496, 24.0], [73.029297, 44.0], [75.009399, 30.0], [77.0401, 30.0], [80.965897, 31.0], [83.0495, 42.0], [85.026802, 21.0], [87.010201, 54.0], [89.0242, 131.0], [103.041702, 94.0], [108.0457, 24.0], [111.020599, 24.0], [113.035896, 343.0], [119.0354, 50.0], [121.029404, 171.0], [127.040703, 78.0], [136.076294, 27.0], [137.024704, 41.0], [137.060501, 95.0], [138.057297, 122.0], [145.047699, 28.0], [147.065308, 98.0], [153.065399, 100.0], [155.034897, 22.0], [155.043701, 29.0], [156.071106, 65.0], [156.102997, 281.0], [162.064102, 29.0], [163.063202, 44.0], [169.049194, 75.0], [170.055603, 226.0], [171.031601, 60.0], [176.071899, 31.0], [181.098602, 62.0], [185.045303, 78.0], [185.091095, 63.0], [199.064606, 24.0], [200.094894, 57.0], [201.015594, 49.0], [219.034607, 231.0], [219.0439, 51.0], [219.076996, 999.0], [233.0681, 176.0], [247.078094, 73.0], [269.066406, 28.0], [269.117798, 38.0], [323.136292, 83.0], [383.087097, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 14.0155 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:5869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351234", "EXTRACTSCAN": "29695", "SCANS": "29695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-2900000000-8e65119356fe8c879625"}, "peaks": [[53.397099, 76.0], [67.202698, 71.0], [67.4011, 86.0], [69.178497, 73.0], [71.8899, 78.0], [72.522102, 75.0], [76.6427, 76.0], [76.713097, 81.0], [82.250504, 80.0], [84.793198, 75.0], [89.290497, 96.0], [91.912102, 183.0], [91.914902, 162.0], [95.779999, 83.0], [97.029404, 102.0], [108.021599, 345.0], [118.0205, 84.0], [121.029503, 163.0], [123.045097, 345.0], [125.024498, 967.0], [133.381897, 82.0], [136.213898, 85.0], [149.0242, 519.0], [150.027496, 106.0], [150.825302, 95.0], [152.011307, 999.0], [153.014404, 110.0], [158.999802, 106.0], [160.960098, 93.0], [167.034805, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 159.9106 Da; putative annotation: N/A; putative formula: C4OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002796:QCDIA_02_C18neg:scan:10269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351235", "EXTRACTSCAN": "29696", "SCANS": "29696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2910000000-8cd14257f790effcf2f3"}, "peaks": [[65.013199, 129.0], [65.997101, 43.0], [66.0084, 187.0], [76.968697, 59.0], [78.957703, 88.0], [82.039703, 126.0], [83.023697, 53.0], [92.024002, 50.0], [94.9795, 71.0], [99.9245, 107.0], [106.039803, 999.0], [107.035004, 170.0], [107.042999, 58.0], [115.919502, 70.0], [116.024101, 45.0], [116.9272, 142.0], [118.040001, 79.0], [120.055496, 80.0], [121.051003, 106.0], [130.039703, 85.0], [131.035202, 115.0], [132.055405, 110.0], [133.0504, 121.0], [144.055405, 45.0], [145.050797, 98.0], [147.066498, 116.0], [156.055695, 44.0], [157.050705, 118.0], [158.046295, 58.0], [159.066406, 76.0], [171.067001, 88.0], [172.061996, 92.0], [173.082108, 45.0], [183.066803, 45.0], [184.061905, 53.0], [185.082306, 44.0], [186.079102, 47.0], [196.062103, 48.0], [197.082306, 42.0], [198.078201, 74.0], [210.078506, 67.0], [211.073105, 48.0], [212.094193, 60.0], [222.0784, 60.0], [223.074707, 46.0], [224.095703, 55.0], [225.090393, 50.0], [237.092102, 49.0], [239.106903, 58.0], [251.107193, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 25.9792 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_5:scan:2687", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351236", "EXTRACTSCAN": "29697", "SCANS": "29697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-0954000000-516f238a10295e13f657"}, "peaks": [[50.457401, 16.0], [52.043701, 17.0], [56.287998, 19.0], [59.550301, 20.0], [60.941002, 18.0], [63.944599, 16.0], [71.591797, 20.0], [74.365097, 20.0], [79.637604, 17.0], [92.993896, 25.0], [100.175201, 20.0], [107.048798, 147.0], [131.048904, 48.0], [137.059692, 336.0], [147.0439, 117.0], [159.080505, 72.0], [161.095993, 61.0], [170.985901, 27.0], [175.039093, 999.0], [188.047699, 36.0], [191.108093, 25.0], [201.054901, 62.0], [205.086304, 386.0], [215.071304, 24.0], [220.037094, 30.0], [231.065796, 29.0], [251.145706, 28.0], [263.107391, 96.0], [270.053314, 44.0], [270.980713, 24.0], [278.986694, 56.0], [281.081787, 194.0], [282.089691, 29.0], [295.134491, 83.0], [298.994598, 37.0], [307.096802, 112.0], [339.12381, 884.0], [339.158905, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 486.1583 Da; putative annotation: N/A; putative formula: C18H30O15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_A4:scan:75", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351237", "EXTRACTSCAN": "29698", "SCANS": "29698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4900000000-94043f7aa169991017af"}, "peaks": [[59.013199, 207.0], [59.886902, 73.0], [67.366997, 76.0], [71.013397, 84.0], [87.008202, 108.0], [89.024002, 315.0], [90.973503, 85.0], [97.232597, 76.0], [101.024101, 145.0], [113.024597, 160.0], [114.129303, 75.0], [125.097397, 310.0], [134.776993, 83.0], [169.087097, 95.0], [178.456497, 95.0], [179.056305, 135.0], [187.0979, 999.0], [263.575287, 101.0], [380.48941, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 90.0834 Da; putative annotation: N/A; putative formula: C8H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:18_DHA_ester_V70_F3:scan:837", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351238", "EXTRACTSCAN": "29699", "SCANS": "29699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02h1-3910000000-e7bec3907c4768b13882"}, "peaks": [[59.013599, 254.0], [65.039597, 51.0], [69.034401, 158.0], [70.415497, 44.0], [71.013603, 472.0], [73.029297, 231.0], [78.959, 49.0], [81.034401, 203.0], [82.442001, 49.0], [83.050003, 114.0], [84.021599, 78.0], [85.029198, 130.0], [89.097198, 51.0], [93.034302, 100.0], [95.050003, 53.0], [97.029297, 73.0], [99.044998, 110.0], [106.042297, 82.0], [107.086601, 108.0], [109.029602, 101.0], [109.065804, 81.0], [110.037102, 244.0], [111.044899, 314.0], [119.037697, 51.0], [119.050102, 57.0], [122.380997, 44.0], [123.044998, 75.0], [125.387802, 50.0], [126.195602, 51.0], [132.057999, 97.0], [133.994904, 47.0], [135.081299, 92.0], [137.060593, 131.0], [137.097107, 418.0], [145.065598, 58.0], [147.081406, 999.0], [148.960403, 45.0], [159.110306, 51.0], [163.076401, 169.0], [165.091995, 647.0], [173.097107, 321.0], [173.477493, 86.0], [181.086899, 582.0], [191.107697, 238.0], [194.213501, 53.0], [209.081802, 137.0], [220.830795, 62.0], [245.223801, 46.0], [267.124298, 59.0], [285.134613, 583.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-6-Aminopenicillanic acid (delta mass: 154.0478 Da; putative annotation: N/A; putative formula: C5H6N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351239", "EXTRACTSCAN": "29700", "SCANS": "29700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0094000000-07059ac7cfa9ba1c7b7b"}, "peaks": [[91.798401, 14.0], [171.044205, 56.0], [215.034195, 999.0], [249.055099, 36.0], [251.071503, 13.0], [256.037598, 14.0], [265.047089, 15.0], [267.065887, 26.0], [277.050293, 68.0], [278.058685, 33.0], [279.066315, 10.0], [293.045288, 24.0], [294.053009, 43.0], [295.024414, 16.0], [295.060211, 138.0], [309.075897, 48.0], [310.084412, 31.0], [321.040405, 10.0], [325.106812, 28.0], [337.028503, 23.0], [339.050415, 68.0], [353.065491, 29.0], [354.074707, 91.0], [369.097687, 434.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 12.0002 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "137.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2689:pooled_FRAG_NEG:scan:7088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351240", "EXTRACTSCAN": "29701", "SCANS": "29701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9600000000-c8c6f105fceb448e31f7"}, "peaks": [[53.857101, 187.0], [60.195099, 180.0], [65.014198, 515.0], [65.998398, 328.0], [66.009399, 465.0], [66.034401, 183.0], [67.0299, 999.0], [68.014, 739.0], [78.9589, 656.0], [93.034798, 927.0], [94.0299, 311.0], [95.025299, 420.0], [96.0093, 387.0], [108.021896, 227.0], [109.0411, 354.0], [109.834702, 168.0], [110.035896, 424.0], [114.951897, 315.0], [119.025597, 283.0], [120.020798, 330.0], [125.039703, 193.0], [136.892395, 334.0], [136.940308, 567.0], [137.025894, 245.0], [137.035202, 885.0], [137.055099, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 324.1223 Da; putative annotation: N/A; putative formula: C17H16N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B6:scan:1804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351241", "EXTRACTSCAN": "29702", "SCANS": "29702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7724900000-2b385aa637730f7a3940"}, "peaks": [[50.797001, 56.0], [57.034801, 108.0], [59.014099, 207.0], [71.014099, 63.0], [71.050499, 57.0], [72.993401, 152.0], [73.0299, 120.0], [85.029999, 118.0], [87.008904, 141.0], [87.0457, 73.0], [95.050499, 54.0], [97.066299, 54.0], [99.045502, 105.0], [109.066299, 81.0], [111.046204, 72.0], [113.025002, 86.0], [115.040497, 58.0], [116.929298, 53.0], [123.082199, 63.0], [125.025101, 69.0], [125.0616, 79.0], [127.040703, 58.0], [131.035797, 53.0], [135.082199, 56.0], [137.061493, 70.0], [137.098099, 72.0], [139.076706, 64.0], [147.083298, 55.0], [149.0979, 53.0], [151.078003, 70.0], [163.113998, 67.0], [165.093201, 61.0], [167.072403, 57.0], [177.093201, 54.0], [201.129898, 62.0], [203.145401, 62.0], [219.104202, 62.0], [245.155396, 104.0], [263.130707, 55.0], [263.166687, 72.0], [307.155487, 107.0], [325.168488, 56.0], [333.135895, 81.0], [351.140411, 168.0], [369.149506, 139.0], [377.124298, 73.0], [395.127502, 240.0], [413.135712, 248.0], [439.120514, 322.0], [457.141907, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 278.1158 Da; putative annotation: (2E,4E)-5-(3,8-Dihydroxy-1,5-dimethyl-7-oxo-6-oxabicyclo[3.2.1]octan-8-yl)-3-methylpenta-2,4-dienoic acid; putative formula: C15H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_061:scan:3232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351242", "EXTRACTSCAN": "29703", "SCANS": "29703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9500000000-7410a2cd075ce68289b8"}, "peaks": [[55.018902, 135.0], [57.034302, 605.0], [59.013599, 999.0], [69.033897, 135.0], [71.013603, 167.0], [71.049698, 239.0], [72.992897, 606.0], [73.029297, 684.0], [75.0084, 180.0], [81.034897, 185.0], [83.050499, 266.0], [85.029099, 347.0], [85.065201, 134.0], [87.008698, 564.0], [87.044701, 435.0], [95.049797, 192.0], [96.960403, 174.0], [97.029503, 264.0], [97.065498, 261.0], [99.008202, 129.0], [99.044601, 307.0], [109.066498, 186.0], [111.045403, 193.0], [111.081299, 234.0], [113.024399, 297.0], [113.060898, 302.0], [115.040199, 175.0], [116.929398, 138.0], [121.066704, 169.0], [123.044296, 177.0], [123.0812, 267.0], [125.025398, 161.0], [125.0606, 251.0], [125.096603, 143.0], [135.081894, 149.0], [137.063095, 149.0], [137.098801, 157.0], [139.040695, 143.0], [139.076599, 214.0], [149.098099, 153.0], [151.076294, 141.0], [167.109406, 132.0], [177.094193, 157.0], [177.129395, 190.0], [179.149597, 140.0], [203.105103, 150.0], [203.144897, 140.0], [205.124298, 136.0], [217.163193, 149.0], [411.173187, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 52.0313 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:7_Lab_33_A15M_Neg_MS2_1_28_07_2021:scan:806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351243", "EXTRACTSCAN": "29704", "SCANS": "29704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8900000000-e32ee8304efad27aede8"}, "peaks": [[57.034599, 333.0], [57.036098, 166.0], [57.037601, 56.0], [59.009499, 83.0], [59.0135, 999.0], [59.0182, 83.0], [59.018902, 83.0], [59.022099, 83.0], [69.032898, 56.0], [69.034599, 56.0], [69.036301, 83.0], [71.013901, 194.0], [78.961098, 56.0], [85.0317, 56.0], [85.065598, 28.0], [85.067497, 56.0], [85.073997, 28.0], [86.031998, 28.0], [86.188301, 28.0], [87.009697, 28.0], [87.046799, 28.0], [87.048698, 28.0], [87.050598, 28.0], [87.053398, 28.0], [96.020798, 56.0], [98.7061, 28.0], [99.044998, 56.0], [111.043098, 222.0], [111.045197, 333.0], [111.0495, 56.0], [111.052803, 83.0], [129.055405, 333.0], [129.059998, 111.0], [139.075104, 250.0], [139.077499, 278.0], [139.0811, 111.0], [140.069702, 83.0], [141.053207, 111.0], [141.054398, 111.0], [141.056793, 166.0], [157.0867, 111.0], [157.087997, 111.0], [165.055801, 111.0], [165.062302, 56.0], [183.061096, 56.0], [183.066696, 139.0], [183.072205, 111.0], [201.077103, 111.0], [201.080002, 83.0], [201.121902, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 60.0236 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097001_n:scan:230", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351244", "EXTRACTSCAN": "29705", "SCANS": "29705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9630000000-f8d27e0977e134015b43"}, "peaks": [[59.012299, 192.0], [59.765099, 121.0], [66.411102, 112.0], [71.012299, 180.0], [72.991699, 124.0], [74.301697, 98.0], [75.007599, 96.0], [78.957497, 187.0], [83.049103, 190.0], [85.027802, 164.0], [85.561401, 113.0], [87.007401, 105.0], [89.023399, 153.0], [95.012299, 132.0], [96.958801, 999.0], [96.968399, 114.0], [105.554901, 97.0], [107.138397, 123.0], [109.028198, 310.0], [111.007698, 222.0], [111.043098, 135.0], [113.350098, 122.0], [127.002098, 137.0], [136.015793, 111.0], [138.850296, 117.0], [139.002594, 206.0], [141.017807, 199.0], [161.023407, 113.0], [171.030502, 154.0], [171.064407, 181.0], [182.021393, 100.0], [201.054001, 424.0], [238.173996, 127.0], [245.033798, 552.0], [273.040314, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 629.5337 Da; putative annotation: N/A; putative formula: C35H71N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "808.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351245", "EXTRACTSCAN": "29706", "SCANS": "29706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-5639000340-c1090db8bf9c4b4db110"}, "peaks": [[59.012699, 201.0], [60.016102, 20.0], [71.012703, 194.0], [72.015999, 11.0], [89.023499, 328.0], [90.026703, 41.0], [96.731598, 38.0], [101.023499, 253.0], [102.027, 33.0], [102.479797, 12.0], [113.023499, 128.0], [119.034302, 166.0], [120.037804, 14.0], [131.034103, 11.0], [143.034393, 64.0], [149.045105, 19.0], [161.045593, 79.0], [162.048599, 19.0], [179.056396, 122.0], [180.059006, 43.0], [243.195908, 11.0], [255.233505, 41.0], [256.235107, 35.0], [281.248291, 77.0], [283.262909, 14.0], [297.279205, 302.0], [303.232208, 20.0], [327.230408, 15.0], [328.235809, 15.0], [331.263702, 999.0], [332.26651, 74.0], [333.269501, 44.0], [334.273285, 37.0], [359.294708, 19.0], [360.297699, 37.0], [361.302185, 14.0], [364.329102, 13.0], [417.239807, 50.0], [435.248901, 14.0], [463.229095, 11.0], [494.325592, 65.0], [622.104675, 11.0], [645.605591, 15.0], [646.608398, 85.0], [721.484375, 120.0], [726.541199, 103.0], [745.557617, 51.0], [747.578613, 15.0], [748.577271, 175.0], [808.599304, 637.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 319.1321 Da; putative annotation: N/A; putative formula: C19H17N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "482.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-QC4-0803-NEG:scan:3222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351246", "EXTRACTSCAN": "29707", "SCANS": "29707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0569-0214900000-b72bdb4f0f81ba079277"}, "peaks": [[98.022598, 24.0], [113.034103, 34.0], [115.054703, 70.0], [116.051003, 17.0], [116.059799, 17.0], [127.053902, 18.0], [130.064606, 65.0], [145.058899, 107.0], [146.065796, 15.0], [155.047394, 45.0], [164.071503, 119.0], [165.076401, 68.0], [169.079803, 42.0], [170.076401, 11.0], [173.053299, 11.0], [186.053497, 44.0], [188.082504, 33.0], [199.0858, 34.0], [204.087494, 35.0], [211.080002, 12.0], [229.095795, 12.0], [230.092606, 37.0], [247.132599, 25.0], [254.070007, 39.0], [279.113312, 27.0], [291.138306, 62.0], [292.144104, 28.0], [292.156097, 55.0], [304.137604, 42.0], [333.156006, 30.0], [334.15329, 15.0], [336.132812, 59.0], [346.150909, 75.0], [348.136597, 45.0], [377.141998, 220.0], [378.148804, 560.0], [390.1492, 280.0], [407.1474, 123.0], [407.167297, 123.0], [408.155609, 364.0], [420.153107, 116.0], [422.17099, 50.0], [437.166107, 51.0], [438.168091, 857.0], [451.167694, 69.0], [452.176788, 172.0], [482.191406, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 235.834 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096975_n:scan:106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351247", "EXTRACTSCAN": "29708", "SCANS": "29708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9581000000-fbf9bd9a5bbc115afff6"}, "peaks": [[59.012299, 274.0], [71.012199, 196.0], [72.991699, 230.0], [73.028099, 60.0], [75.007301, 233.0], [78.957603, 427.0], [85.027802, 69.0], [87.007301, 88.0], [89.023003, 338.0], [94.979401, 83.0], [96.622002, 48.0], [96.958702, 481.0], [99.007401, 81.0], [101.0233, 258.0], [103.002098, 79.0], [105.017899, 160.0], [113.022903, 238.0], [118.9403, 48.0], [119.033699, 202.0], [125.023697, 63.0], [135.028595, 54.0], [161.044907, 51.0], [164.933899, 86.0], [168.587906, 50.0], [179.055801, 61.0], [180.911804, 77.0], [183.2173, 48.0], [195.2771, 51.0], [216.926498, 120.0], [238.880096, 59.0], [248.904694, 57.0], [250.919098, 284.0], [252.934402, 53.0], [253.0923, 71.0], [254.855698, 91.0], [256.851501, 84.0], [260.878296, 156.0], [262.870209, 59.0], [276.847809, 107.0], [277.869202, 50.0], [278.845215, 173.0], [278.915405, 999.0], [295.102112, 53.0], [318.918396, 109.0], [349.633087, 54.0], [356.823212, 49.0], [368.80069, 132.0], [386.812988, 62.0], [414.765106, 86.0], [415.146698, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 69.057 Da; putative annotation: N/A; putative formula: C4H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:3502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351248", "EXTRACTSCAN": "29709", "SCANS": "29709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3920000000-792f87b1a143407fe508"}, "peaks": [[54.4692, 83.0], [60.7411, 86.0], [65.0131, 82.0], [66.008301, 333.0], [66.836601, 84.0], [74.343498, 85.0], [82.039497, 101.0], [83.0243, 99.0], [85.061897, 93.0], [105.0438, 93.0], [106.034401, 93.0], [106.040001, 999.0], [107.035599, 227.0], [110.696098, 84.0], [114.378403, 108.0], [121.050903, 132.0], [122.799599, 98.0], [131.035797, 130.0], [132.055298, 117.0], [143.183899, 94.0], [157.007904, 97.0], [171.067398, 131.0], [225.089996, 159.0], [228.1017, 115.0], [229.102295, 132.0], [252.102798, 136.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 17.0343 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F9_ms2_neg:scan:2269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351249", "EXTRACTSCAN": "29710", "SCANS": "29710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-3900000000-b199fc72fb211ab3470b"}, "peaks": [[72.008904, 12.0], [73.012398, 138.0], [74.015701, 415.0], [109.075401, 15.0], [110.078903, 55.0], [125.069801, 21.0], [126.073502, 74.0], [152.061493, 15.0], [153.065002, 61.0], [154.068298, 328.0], [155.071594, 999.0], [170.091705, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 101.0494 Da; putative annotation: N/A; putative formula: C3H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "442.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:4440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351250", "EXTRACTSCAN": "29711", "SCANS": "29711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3921000000-c353517d1c73ad43a541"}, "peaks": [[57.033798, 55.0], [59.010899, 255.0], [71.014099, 127.0], [85.025902, 127.0], [89.020302, 437.0], [90.040298, 55.0], [99.009201, 64.0], [100.043999, 127.0], [101.0205, 127.0], [112.781403, 55.0], [113.020302, 999.0], [114.396004, 55.0], [119.031097, 318.0], [125.023201, 64.0], [131.036804, 64.0], [141.010605, 191.0], [142.0522, 127.0], [143.037094, 127.0], [149.0439, 64.0], [152.028595, 55.0], [156.022598, 64.0], [160.056, 127.0], [161.049698, 191.0], [179.058594, 318.0], [179.822906, 55.0], [187.950394, 55.0], [204.977707, 55.0], [220.079102, 64.0], [221.060104, 127.0], [231.177902, 55.0], [237.000595, 55.0], [246.995605, 64.0], [247.972794, 55.0], [260.019714, 55.0], [263.085785, 64.0], [270.937103, 127.0], [271.948914, 55.0], [281.904388, 55.0], [286.198608, 55.0], [290.070312, 55.0], [316.089203, 55.0], [328.98349, 191.0], [351.834412, 55.0], [352.947693, 191.0], [368.969696, 64.0], [392.935211, 55.0], [410.983704, 64.0], [434.947693, 127.0], [442.0578, 55.0], [442.196594, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 116.0581 Da; putative annotation: N/A; putative formula: C4H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ar.el._1-E,5_01_16831:scan:1496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351251", "EXTRACTSCAN": "29712", "SCANS": "29712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0390000000-88ec19b2fda91e7a9745"}, "peaks": [[46.6469, 43.0], [47.535099, 36.0], [49.744202, 36.0], [91.295898, 38.0], [101.013702, 56.0], [108.613602, 42.0], [115.051804, 42.0], [117.043503, 38.0], [125.098198, 80.0], [147.515305, 35.0], [151.108002, 45.0], [157.093307, 75.0], [171.105499, 56.0], [185.117203, 169.0], [195.104294, 60.0], [195.169907, 38.0], [198.122604, 42.0], [199.130905, 359.0], [200.142502, 36.0], [201.0112, 36.0], [201.112793, 238.0], [202.124298, 38.0], [209.123306, 64.0], [211.152802, 62.0], [213.117294, 51.0], [215.119705, 107.0], [221.155502, 69.0], [228.131897, 43.0], [229.137207, 381.0], [230.145599, 78.0], [230.514206, 48.0], [231.225998, 36.0], [245.155396, 35.0], [249.182999, 62.0], [257.144196, 70.0], [258.171906, 42.0], [265.194, 135.0], [267.191315, 130.0], [269.196503, 89.0], [283.1828, 130.0], [284.108887, 47.0], [285.055908, 57.0], [285.202301, 999.0], [286.195312, 163.0], [287.201904, 52.0], [295.050293, 47.0], [311.072388, 37.0], [327.224487, 66.0], [327.308105, 36.0], [329.169312, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 95.0618 Da; putative annotation: N/A; putative formula: C3H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351252", "EXTRACTSCAN": "29713", "SCANS": "29713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9330000000-8b2f255b1d97e131d7bb"}, "peaks": [[53.824001, 103.0], [55.197201, 112.0], [56.513199, 164.0], [58.092999, 124.0], [59.012299, 330.0], [64.276398, 138.0], [69.904701, 103.0], [71.012299, 204.0], [74.705704, 115.0], [75.007202, 129.0], [76.891701, 122.0], [85.028, 795.0], [91.792397, 128.0], [94.054398, 129.0], [95.012604, 138.0], [99.007202, 205.0], [113.022903, 728.0], [121.028503, 134.0], [145.985306, 144.0], [195.729095, 178.0], [245.117706, 228.0], [247.133804, 999.0], [332.367615, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 223.9842 Da; putative annotation: N/A; putative formula: C5H9N2O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_98:scan:691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351253", "EXTRACTSCAN": "29714", "SCANS": "29714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0019300000-6a29839307d5b892995f"}, "peaks": [[151.047897, 29.0], [177.1866, 19.0], [178.818298, 18.0], [213.127106, 51.0], [217.333099, 45.0], [240.151703, 11.0], [243.185593, 18.0], [252.027893, 12.0], [256.115997, 13.0], [259.223999, 31.0], [261.295105, 51.0], [270.218994, 24.0], [275.145691, 15.0], [287.241699, 36.0], [293.241791, 19.0], [305.069794, 84.0], [306.09671, 40.0], [313.287292, 35.0], [319.123993, 41.0], [330.230286, 26.0], [331.235291, 47.0], [332.201508, 41.0], [338.066803, 17.0], [344.904114, 13.0], [346.153412, 18.0], [346.786713, 75.0], [348.228699, 55.0], [349.13501, 147.0], [349.833008, 17.0], [356.264801, 12.0], [357.171387, 68.0], [369.302612, 15.0], [374.045685, 20.0], [375.183014, 206.0], [379.181702, 90.0], [383.159912, 25.0], [391.122894, 117.0], [392.074005, 230.0], [393.119598, 999.0], [394.115906, 63.0], [396.326294, 13.0], [399.036011, 30.0], [400.893799, 81.0], [401.40921, 46.0], [418.05661, 108.0], [418.947296, 860.0], [420.188385, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 150.0334 Da; putative annotation: Homogentisic acid - 40.0 eV; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351254", "EXTRACTSCAN": "29715", "SCANS": "29715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3911000000-1246a97e31c8283f0eb0"}, "peaks": [[51.205399, 37.0], [59.014, 389.0], [71.014297, 220.0], [73.991501, 42.0], [80.108101, 44.0], [89.024902, 198.0], [101.024498, 210.0], [113.025299, 141.0], [119.035103, 64.0], [122.038002, 999.0], [122.060402, 72.0], [123.045799, 248.0], [133.050995, 45.0], [137.061905, 44.0], [138.908005, 92.0], [151.078293, 89.0], [154.945801, 58.0], [161.046204, 97.0], [165.057693, 78.0], [167.036194, 57.0], [177.058594, 80.0], [217.128601, 62.0], [223.969406, 187.0], [243.106995, 51.0], [270.833588, 63.0], [285.187805, 84.0], [292.813293, 72.0], [311.167999, 131.0], [329.174103, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 499.1504 Da; putative annotation: N/A; putative formula: C27H17N9O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "648.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:4655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351255", "EXTRACTSCAN": "29716", "SCANS": "29716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3910100000-721ab17c4adf949c5fb1"}, "peaks": [[59.012901, 162.0], [71.012901, 91.0], [81.425102, 60.0], [85.028503, 57.0], [85.112099, 47.0], [89.023598, 156.0], [101.023697, 109.0], [113.023598, 141.0], [128.034393, 999.0], [131.0345, 115.0], [146.044296, 74.0], [149.0448, 53.0], [191.055801, 84.0], [225.087402, 97.0], [243.097794, 123.0], [435.625214, 55.0], [485.225311, 128.0], [486.226501, 73.0], [546.356812, 54.0], [557.240479, 58.0], [558.246582, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 612.3434 Da; putative annotation: N/A; putative formula: C36H48N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1277.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C9_GC9_01_8322:scan:384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351256", "EXTRACTSCAN": "29717", "SCANS": "29717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1784902002-65ccd95d735b0533947a"}, "peaks": [[85.027397, 51.0], [87.047897, 38.0], [89.023499, 81.0], [101.024597, 132.0], [113.023697, 181.0], [119.030296, 85.0], [143.033096, 112.0], [144.041397, 29.0], [161.052902, 122.0], [167.030807, 44.0], [179.055099, 248.0], [206.150803, 40.0], [209.016998, 27.0], [221.067093, 486.0], [225.000504, 27.0], [231.001205, 30.0], [232.983093, 34.0], [249.657806, 49.0], [257.021515, 35.0], [263.076813, 154.0], [264.081787, 35.0], [293.087189, 31.0], [305.085297, 45.0], [326.616791, 28.0], [341.118408, 65.0], [383.114685, 448.0], [384.121613, 69.0], [425.15509, 27.0], [449.13501, 55.0], [467.130402, 37.0], [485.148712, 50.0], [485.326385, 999.0], [486.335785, 155.0], [509.150787, 31.0], [527.171387, 27.0], [569.364807, 75.0], [611.169189, 69.0], [645.980713, 33.0], [647.205078, 142.0], [648.193604, 46.0], [648.225708, 61.0], [689.241821, 30.0], [953.48468, 90.0], [954.499207, 50.0], [955.49762, 142.0], [956.503479, 58.0], [1133.535767, 119.0], [1134.546753, 33.0], [1175.565186, 27.0], [1277.56543, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 340.3128 Da; putative annotation: N/A; putative formula: C25H40)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:13005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351257", "EXTRACTSCAN": "29718", "SCANS": "29718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lya-9631000000-8f3394553ddf7b491fc2"}, "peaks": [[52.918301, 114.0], [57.743999, 111.0], [58.545799, 110.0], [59.013, 699.0], [62.721802, 100.0], [63.02, 116.0], [66.114998, 104.0], [67.239197, 131.0], [68.499298, 109.0], [70.9347, 106.0], [71.0131, 395.0], [89.024002, 999.0], [91.913399, 229.0], [96.0224, 106.0], [97.222298, 121.0], [97.886497, 112.0], [101.0242, 677.0], [112.985703, 382.0], [113.024399, 346.0], [119.034897, 382.0], [125.108597, 144.0], [128.930893, 123.0], [128.953903, 134.0], [142.992599, 144.0], [171.221893, 141.0], [179.055801, 142.0], [185.141495, 131.0], [212.309601, 149.0], [212.344604, 134.0], [219.2733, 159.0], [225.222198, 385.0], [296.259186, 606.0], [308.556793, 161.0], [340.249786, 263.0], [472.352509, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cotarnine Chloride (delta mass: 182.6328 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "454.702000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:22-01391_NEG:scan:211", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351258", "EXTRACTSCAN": "29719", "SCANS": "29719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9440000000-270eae12300861da63f9"}, "peaks": [[51.591301, 69.0], [52.316299, 56.0], [60.611198, 64.0], [65.457199, 56.0], [66.593903, 64.0], [71.056503, 62.0], [77.929199, 65.0], [84.527496, 63.0], [91.874001, 56.0], [92.928101, 955.0], [94.925201, 999.0], [96.922203, 103.0], [116.880501, 55.0], [125.075798, 67.0], [141.495499, 72.0], [150.886703, 246.0], [152.883804, 525.0], [154.880707, 110.0], [162.839905, 69.0], [181.622498, 65.0], [188.597504, 52.0], [208.844894, 164.0], [210.842697, 371.0], [212.839401, 282.0], [268.800903, 194.0], [270.798004, 252.0], [278.365204, 64.0], [321.150787, 68.0], [419.911102, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 112.089 Da; putative annotation: N/A; putative formula: C7H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ea:scan:1006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351259", "EXTRACTSCAN": "29720", "SCANS": "29720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-7940000000-88c835d6379503759359"}, "peaks": [[57.033901, 44.0], [59.013199, 999.0], [60.016499, 10.0], [71.013397, 186.0], [71.049797, 28.0], [73.029099, 66.0], [79.957001, 28.0], [83.013496, 96.0], [83.049896, 156.0], [87.044998, 53.0], [99.081497, 32.0], [101.024399, 179.0], [110.037598, 26.0], [111.081902, 10.0], [113.097397, 242.0], [114.100899, 10.0], [115.040298, 86.0], [116.050499, 22.0], [125.097198, 39.0], [127.112701, 19.0], [128.964493, 36.0], [129.092194, 128.0], [131.035095, 11.0], [134.0616, 18.0], [137.097504, 26.0], [139.113098, 10.0], [141.0923, 22.0], [143.108002, 26.0], [145.0513, 41.0], [149.097107, 47.0], [157.087204, 26.0], [165.055496, 38.0], [165.128601, 153.0], [167.107803, 248.0], [168.110992, 18.0], [171.102295, 57.0], [173.082108, 55.0], [178.0513, 53.0], [180.989594, 185.0], [183.139008, 83.0], [185.118805, 23.0], [201.149994, 35.0], [204.989807, 121.0], [209.118195, 24.0], [224.996399, 61.0], [227.128906, 72.0], [245.009506, 32.0], [245.139496, 610.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 666.3618 Da; putative annotation: N/A; putative formula: C30H51N8O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.387000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351260", "EXTRACTSCAN": "29721", "SCANS": "29721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-5409100000-64dc82510322815574c4"}, "peaks": [[59.012501, 71.0], [59.7635, 18.0], [64.941704, 18.0], [71.012398, 130.0], [72.584602, 17.0], [72.9916, 21.0], [75.007301, 170.0], [77.5522, 18.0], [85.028, 275.0], [87.007301, 44.0], [89.023003, 29.0], [90.875198, 17.0], [91.803596, 19.0], [95.012299, 61.0], [99.007202, 74.0], [103.002502, 34.0], [109.381699, 21.0], [111.764198, 21.0], [112.159897, 18.0], [113.023003, 401.0], [117.017899, 24.0], [120.508003, 17.0], [136.0392, 19.0], [144.197906, 19.0], [175.023697, 65.0], [193.034698, 47.0], [198.696198, 19.0], [249.337296, 20.0], [319.153198, 46.0], [319.19101, 999.0], [341.165314, 24.0], [345.15509, 421.0], [434.595215, 22.0], [495.223389, 205.0], [575.039673, 24.0], [709.158325, 24.0], [731.617615, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 85.2047 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta35_24HRS_A_LIPID_004_NEG_24Mar16_Legolas_Mclass:scan:7232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351261", "EXTRACTSCAN": "29722", "SCANS": "29722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-0970000000-e7535f2c0f411edf2fa1"}, "peaks": [[115.102699, 29.0], [126.084602, 82.0], [137.256805, 57.0], [141.089905, 130.0], [149.673904, 58.0], [153.119202, 55.0], [154.937805, 116.0], [170.025208, 190.0], [173.201401, 473.0], [184.2509, 82.0], [187.350601, 138.0], [193.169998, 105.0], [195.219498, 240.0], [197.171707, 356.0], [211.249496, 999.0], [213.237701, 126.0], [227.111694, 29.0], [228.228806, 151.0], [237.254501, 320.0], [238.085602, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 577.4695 Da; putative annotation: N/A; putative formula: C35H63NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.505000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A45M_Neg_MS2_rep2:scan:3286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351262", "EXTRACTSCAN": "29723", "SCANS": "29723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-6810000900-0a4330c05bd8dc5e8c55"}, "peaks": [[59.013302, 126.0], [69.689499, 25.0], [69.691597, 49.0], [71.011597, 20.0], [71.013496, 242.0], [72.990799, 16.0], [72.992798, 198.0], [75.008499, 64.0], [78.058502, 24.0], [78.060699, 31.0], [80.501198, 15.0], [80.503197, 32.0], [85.029503, 210.0], [87.008797, 80.0], [89.024399, 87.0], [95.014099, 19.0], [96.873596, 12.0], [99.009003, 49.0], [102.081398, 11.0], [103.0037, 15.0], [107.257698, 11.0], [113.024696, 456.0], [113.028603, 16.0], [117.019302, 19.0], [133.014496, 205.0], [137.757797, 13.0], [153.017303, 80.0], [154.996506, 742.0], [164.684097, 12.0], [166.996597, 18.0], [193.035599, 79.0], [197.191299, 48.0], [215.017807, 149.0], [225.186203, 13.0], [256.684113, 13.0], [268.229187, 19.0], [282.281097, 27.0], [291.994293, 13.0], [445.841888, 12.0], [498.305389, 98.0], [508.473602, 49.0], [526.484619, 96.0], [544.254272, 13.0], [574.458679, 13.0], [582.449402, 14.0], [635.561584, 14.0], [686.742615, 15.0], [702.517883, 999.0], [724.499878, 859.0], [746.259583, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 134.0404 Da; putative annotation: N/A; putative formula: C5H10O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Ra.ac._1-A,5_01_16822:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351263", "EXTRACTSCAN": "29724", "SCANS": "29724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0920000000-877d0958885b5d73c4f7"}, "peaks": [[77.262604, 92.0], [82.567101, 168.0], [101.022903, 126.0], [105.563301, 95.0], [108.856796, 145.0], [113.022499, 999.0], [114.029503, 309.0], [115.006104, 175.0], [115.036201, 156.0], [117.019302, 175.0], [121.490997, 130.0], [127.481003, 95.0], [130.022598, 210.0], [131.039703, 286.0], [133.038895, 122.0], [137.037506, 160.0], [144.336899, 80.0], [148.949295, 183.0], [152.076797, 126.0], [176.806198, 88.0], [182.776306, 84.0], [187.772003, 88.0], [189.024506, 145.0], [190.889297, 137.0], [207.397202, 76.0], [237.929504, 103.0], [245.675095, 99.0], [249.037003, 118.0], [257.039093, 153.0], [257.828308, 88.0], [261.125214, 88.0], [269.273895, 95.0], [275.050507, 95.0], [293.089386, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 182.0189 Da; putative annotation: N/A; putative formula: C4H2N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:4068", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351264", "EXTRACTSCAN": "29725", "SCANS": "29725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9500000000-da0c4bdb858ad004b27b"}, "peaks": [[55.563099, 83.0], [59.0121, 603.0], [63.678001, 75.0], [67.118301, 70.0], [67.568802, 91.0], [70.421501, 68.0], [71.012299, 999.0], [73.027603, 134.0], [75.213898, 87.0], [89.022697, 129.0], [89.417503, 84.0], [99.006897, 204.0], [101.022797, 148.0], [120.533401, 89.0], [130.0168, 94.0], [141.015503, 521.0], [142.067505, 89.0], [153.015594, 383.0], [181.0103, 106.0], [190.576004, 87.0], [273.061798, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 279.9752 Da; putative annotation: N/A; putative formula: C4H10O10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:10106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351265", "EXTRACTSCAN": "29726", "SCANS": "29726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g1-9100200000-998dbc933bfafca052a9"}, "peaks": [[51.695599, 33.0], [55.017399, 41.0], [57.033199, 175.0], [59.012501, 240.0], [61.9869, 84.0], [71.012398, 293.0], [72.9916, 200.0], [73.028099, 62.0], [74.0233, 999.0], [75.002998, 50.0], [75.007301, 859.0], [75.011299, 63.0], [76.968697, 88.0], [78.957603, 37.0], [79.955803, 47.0], [80.963501, 33.0], [83.012398, 46.0], [85.028, 935.0], [87.007301, 187.0], [89.022797, 64.0], [91.792198, 52.0], [94.979103, 114.0], [95.012299, 105.0], [96.958603, 97.0], [99.007401, 98.0], [103.002296, 56.0], [113.023003, 592.0], [114.026199, 38.0], [115.002403, 48.0], [117.0177, 52.0], [129.018097, 46.0], [133.012497, 34.0], [135.131699, 32.0], [146.080994, 116.0], [154.946701, 33.0], [175.023697, 55.0], [259.624115, 32.0], [269.210388, 49.0], [277.123688, 37.0], [355.167999, 37.0], [397.214386, 34.0], [402.299805, 32.0], [429.759613, 32.0], [445.24231, 66.0], [446.233887, 52.0], [446.291199, 651.0], [447.2966, 189.0], [448.300201, 55.0], [449.151215, 52.0], [451.21991, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Metanephrine (delta mass: 267.0266 Da; putative annotation: N/A; putative formula: C7H6N7O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3534", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351266", "EXTRACTSCAN": "29727", "SCANS": "29727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00m0-1910000000-304968872787fc1a856f"}, "peaks": [[59.012299, 42.0], [71.012299, 112.0], [72.991501, 20.0], [73.027496, 19.0], [83.012001, 28.0], [85.028, 48.0], [88.986603, 39.0], [89.022797, 29.0], [91.066399, 21.0], [91.800697, 136.0], [93.033203, 394.0], [101.023003, 128.0], [107.012199, 22.0], [109.028099, 53.0], [109.9459, 18.0], [113.022797, 83.0], [119.049004, 105.0], [121.027901, 37.0], [121.559601, 22.0], [123.0439, 28.0], [133.028503, 31.0], [135.043701, 180.0], [136.015198, 38.0], [137.023193, 999.0], [147.043503, 26.0], [151.002594, 62.0], [151.038895, 36.0], [153.018799, 25.0], [161.023193, 66.0], [163.038803, 129.0], [166.014008, 18.0], [166.026001, 942.0], [179.033798, 78.0], [181.033203, 33.0], [181.049606, 968.0], [192.043106, 20.0], [193.049301, 21.0], [225.053696, 26.0], [240.009796, 49.0], [243.065796, 37.0], [255.031006, 66.0], [281.067413, 232.0], [283.024414, 104.0], [284.032196, 143.0], [285.0401, 74.0], [320.845886, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 162.0697 Da; putative annotation: N/A; putative formula: C9H11N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:2721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351267", "EXTRACTSCAN": "29728", "SCANS": "29728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4901000000-6e93914fb21fc07922f4"}, "peaks": [[53.584801, 36.0], [55.490898, 30.0], [59.014198, 397.0], [71.014297, 114.0], [85.029999, 52.0], [89.024498, 213.0], [101.0252, 139.0], [113.0252, 79.0], [113.652603, 31.0], [119.034599, 70.0], [146.904694, 32.0], [167.043304, 20.0], [167.072098, 999.0], [177.041504, 78.0], [193.051605, 110.0], [195.052307, 94.0], [209.070496, 114.0], [327.042603, 60.0], [371.132599, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-imidazole (delta mass: 27.075 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C3_Hilic_neg:scan:1038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351268", "EXTRACTSCAN": "29729", "SCANS": "29729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-6900000000-f59a93a80eda072f4dc2"}, "peaks": [[61.9884, 999.0], [65.014297, 198.0], [65.999802, 100.0], [66.010803, 62.0], [67.030899, 90.0], [81.043602, 36.0], [83.026398, 36.0], [89.018204, 38.0], [90.008698, 104.0], [91.027199, 89.0], [92.014198, 48.0], [92.024902, 93.0], [93.011002, 51.0], [94.030098, 32.0], [96.0084, 46.0], [103.023201, 54.0], [105.033798, 55.0], [106.0401, 134.0], [107.032402, 45.0], [108.038696, 35.0], [109.044197, 49.0], [116.024696, 57.0], [118.042099, 58.0], [119.023903, 127.0], [120.0149, 33.0], [120.033096, 51.0], [120.051697, 44.0], [125.090897, 41.0], [131.037003, 88.0], [132.019196, 38.0], [133.046997, 146.0], [134.034607, 470.0], [135.031998, 39.0], [142.042801, 32.0], [142.126099, 52.0], [143.039001, 100.0], [144.047394, 124.0], [145.014008, 32.0], [145.051193, 32.0], [146.055405, 72.0], [146.071304, 44.0], [147.034103, 36.0], [148.025604, 41.0], [158.041, 63.0], [160.045395, 34.0], [161.014404, 34.0], [161.039398, 231.0], [161.050507, 59.0], [173.044998, 39.0], [188.040695, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 565.4707 Da; putative annotation: N/A; putative formula: C34H63NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.527000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K7_neg2_BR2:scan:4775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351269", "EXTRACTSCAN": "29730", "SCANS": "29730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5300039000-af7d5cd2dd18a79c3d9b"}, "peaks": [[59.012402, 70.0], [71.012299, 67.0], [71.227203, 183.0], [71.231201, 131.0], [89.022903, 156.0], [94.347, 43.0], [101.023003, 94.0], [113.022499, 47.0], [119.033401, 100.0], [161.044205, 62.0], [179.055496, 123.0], [453.370087, 47.0], [518.460022, 199.0], [534.995483, 44.0], [536.469482, 76.0], [537.350525, 47.0], [698.52063, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 727.4301 Da; putative annotation: N/A; putative formula: C42H65NO5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "908.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:1067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351270", "EXTRACTSCAN": "29731", "SCANS": "29731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-5910000244-459580096534e93f0f15"}, "peaks": [[68.230904, 27.0], [71.008698, 13.0], [71.012604, 262.0], [72.991699, 27.0], [73.028198, 57.0], [81.033203, 13.0], [83.012398, 22.0], [85.028297, 106.0], [87.0075, 101.0], [89.023201, 441.0], [95.012604, 14.0], [97.028, 21.0], [99.007401, 26.0], [99.044098, 14.0], [101.023201, 417.0], [103.038902, 131.0], [109.028099, 16.0], [113.0233, 250.0], [115.038696, 21.0], [119.033897, 268.0], [125.023399, 49.0], [127.039001, 132.0], [131.033997, 59.0], [143.034103, 186.0], [145.050003, 42.0], [149.044601, 19.0], [161.044495, 71.0], [163.060303, 182.0], [179.055695, 59.0], [205.071198, 125.0], [233.066406, 25.0], [247.082703, 42.0], [289.093292, 32.0], [508.339386, 10.0], [574.374878, 20.0], [702.426086, 14.0], [720.433716, 609.0], [830.475098, 20.0], [848.480591, 229.0], [866.491577, 807.0], [908.50238, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 752.438 Da; putative annotation: N/A; putative formula: C58H56)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "931.494000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_28RF20006_NEG:scan:1360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351271", "EXTRACTSCAN": "29732", "SCANS": "29732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3620000190-f0f0e06eb9aa1b0865dd"}, "peaks": [[71.012604, 157.0], [89.023102, 156.0], [99.6381, 32.0], [101.023201, 167.0], [103.038902, 39.0], [106.005402, 38.0], [113.023201, 79.0], [114.248703, 33.0], [119.033699, 94.0], [134.006104, 33.0], [143.033997, 95.0], [153.514008, 33.0], [161.045105, 54.0], [163.061005, 52.0], [173.307495, 34.0], [205.071594, 98.0], [210.646698, 33.0], [225.801804, 32.0], [243.863098, 34.0], [289.094391, 42.0], [405.984711, 33.0], [631.117126, 38.0], [723.430603, 41.0], [739.426819, 162.0], [818.518921, 36.0], [885.493225, 999.0], [931.475098, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 72.0589 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S2_W1:scan:549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351272", "EXTRACTSCAN": "29733", "SCANS": "29733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00o0-9750000000-fa5d7eeb4c963fd51992"}, "peaks": [[57.0336, 56.0], [61.990398, 116.0], [67.055298, 121.0], [68.996498, 763.0], [80.969299, 333.0], [81.034599, 200.0], [83.013, 270.0], [87.044098, 104.0], [111.020599, 78.0], [122.040703, 82.0], [123.009804, 82.0], [124.014801, 165.0], [137.028107, 173.0], [137.060898, 173.0], [153.016907, 92.0], [165.067993, 285.0], [183.027405, 601.0], [225.073196, 222.0], [225.138397, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 282.1466 Da; putative annotation: N/A; putative formula: C15H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A9:scan:655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351273", "EXTRACTSCAN": "29734", "SCANS": "29734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9300000000-ad110547defc9044d9e5"}, "peaks": [[53.271801, 119.0], [59.0131, 326.0], [62.532799, 126.0], [65.0009, 221.0], [65.668404, 107.0], [71.013298, 481.0], [78.7892, 140.0], [85.007401, 943.0], [85.659599, 138.0], [89.024002, 999.0], [101.024498, 376.0], [113.024803, 142.0], [119.034897, 185.0], [128.557602, 144.0], [149.046402, 196.0], [153.621994, 134.0], [158.271805, 157.0], [191.055206, 146.0], [431.156403, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 224.0688 Da; putative annotation: N/A; putative formula: C11H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E40_NEG:scan:3132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351274", "EXTRACTSCAN": "29735", "SCANS": "29735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-9300400000-2543df78108c796df0e6"}, "peaks": [[51.237701, 14.0], [53.7439, 11.0], [59.012501, 342.0], [59.015598, 12.0], [67.017502, 56.0], [68.996902, 141.0], [69.033203, 85.0], [70.548599, 15.0], [70.551697, 18.0], [71.012497, 196.0], [72.991699, 32.0], [73.028, 11.0], [75.007401, 999.0], [85.028198, 33.0], [89.023003, 101.0], [93.033096, 13.0], [95.012703, 23.0], [95.048897, 137.0], [101.023102, 176.0], [106.344498, 10.0], [111.007301, 59.0], [113.022697, 47.0], [119.033798, 54.0], [119.0485, 22.0], [121.028198, 122.0], [123.043602, 38.0], [127.038696, 73.0], [137.059601, 13.0], [139.002304, 98.0], [139.038895, 19.0], [149.022995, 33.0], [165.054199, 33.0], [179.055099, 31.0], [179.069794, 16.0], [181.049393, 10.0], [184.427399, 12.0], [223.060898, 76.0], [241.072098, 53.0], [281.067291, 28.0], [371.09729, 46.0], [403.124207, 800.0], [461.1297, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 82.1146 Da; putative annotation: N/A; putative formula: C7H14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_G1:scan:1264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351275", "EXTRACTSCAN": "29736", "SCANS": "29736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3930000000-1733c08be6e1e0b8f23d"}, "peaks": [[59.013199, 22.0], [61.452099, 18.0], [68.600403, 17.0], [69.033798, 41.0], [71.013298, 24.0], [71.0494, 100.0], [71.0681, 18.0], [79.525299, 19.0], [83.049797, 51.0], [86.185799, 19.0], [89.023804, 29.0], [92.796204, 18.0], [97.028801, 24.0], [99.0812, 22.0], [100.457497, 18.0], [125.024399, 67.0], [179.144104, 29.0], [181.1241, 64.0], [181.159698, 999.0], [183.116196, 27.0], [192.215698, 22.0], [197.975693, 22.0], [207.102203, 25.0], [211.388306, 24.0], [225.1138, 52.0], [225.149902, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 188.0545 Da; putative annotation: N/A; putative formula: C5H8N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:4376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351276", "EXTRACTSCAN": "29737", "SCANS": "29737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9722000000-fbd1d5182ed8faded562"}, "peaks": [[71.012398, 218.0], [71.013, 403.0], [71.013496, 550.0], [71.014099, 453.0], [71.014702, 267.0], [75.007004, 116.0], [75.007698, 214.0], [75.008301, 281.0], [75.008904, 270.0], [75.009499, 188.0], [79.957298, 119.0], [79.958, 122.0], [85.008499, 135.0], [85.009201, 330.0], [85.010002, 538.0], [85.010696, 530.0], [85.011398, 333.0], [85.012199, 151.0], [85.028503, 150.0], [85.029297, 187.0], [85.029999, 157.0], [90.749397, 123.0], [90.750198, 127.0], [105.538696, 125.0], [115.017197, 132.0], [115.018402, 387.0], [115.0196, 709.0], [115.020798, 999.0], [115.021896, 863.0], [115.023102, 515.0], [115.0243, 185.0], [149.042694, 116.0], [149.044403, 183.0], [149.046204, 194.0], [149.047897, 145.0], [157.030899, 144.0], [157.032806, 118.0], [247.058502, 126.0], [247.062195, 189.0], [247.065903, 192.0], [247.069595, 133.0], [277.06781, 165.0], [277.072205, 221.0], [277.076599, 208.0], [277.080994, 135.0], [337.084686, 255.0], [337.090607, 436.0], [337.096497, 534.0], [337.102386, 391.0], [337.108185, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ329955 Dopamine|4-(2-aminoethyl)benzene-1,2-diol (delta mass: 44.9488 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "197.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080933:global_negative_AR02412_1:scan:3888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351277", "EXTRACTSCAN": "29738", "SCANS": "29738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0900000000-3041646fac9d9cdc329b"}, "peaks": [[129.166595, 29.0], [137.049103, 449.0], [138.121002, 23.0], [150.120895, 13.0], [151.145996, 26.0], [152.0793, 69.0], [153.0784, 90.0], [154.1474, 13.0], [166.990707, 764.0], [167.884903, 11.0], [179.196198, 30.0], [180.118698, 197.0], [197.021103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 228.3886 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.554000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray058_MX746019_negLIPIDS_59-059:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351278", "EXTRACTSCAN": "29739", "SCANS": "29739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1011090000-9f2ecc02dc85832d29c7"}, "peaks": [[59.014, 316.0], [59.020599, 74.0], [60.016899, 110.0], [61.985401, 73.0], [78.9179, 84.0], [97.065804, 76.0], [244.265594, 189.0], [252.067703, 73.0], [270.289093, 79.0], [278.249298, 87.0], [279.250305, 94.0], [279.256287, 134.0], [312.253204, 71.0], [342.304596, 81.0], [343.302185, 129.0], [343.308899, 83.0], [344.307709, 105.0], [346.651703, 90.0], [355.146606, 112.0], [419.355011, 77.0], [509.520508, 74.0], [511.510986, 115.0], [512.526611, 84.0], [529.172119, 77.0], [541.453613, 144.0], [541.498779, 144.0], [541.505371, 135.0], [541.527222, 999.0], [541.536011, 798.0], [541.546082, 336.0], [541.56012, 125.0], [541.576294, 93.0], [542.451477, 76.0], [542.48822, 129.0], [542.531677, 224.0], [542.540222, 300.0], [543.530823, 228.0], [543.537781, 171.0], [543.549683, 312.0], [543.558716, 164.0], [544.554626, 100.0], [544.566223, 108.0], [555.447021, 73.0], [555.462524, 75.0], [567.44519, 93.0], [585.055115, 84.0], [585.071289, 113.0], [601.418213, 84.0], [601.430786, 140.0], [601.528381, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 586.1758 Da; putative annotation: N/A; putative formula: C33H31O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351279", "EXTRACTSCAN": "29740", "SCANS": "29740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9310001400-fb1373b95b46a02fa041"}, "peaks": [[57.819801, 116.0], [59.009399, 93.0], [59.012501, 333.0], [63.7812, 108.0], [70.489899, 248.0], [71.012497, 735.0], [85.028, 163.0], [86.792999, 106.0], [87.1353, 105.0], [90.954002, 99.0], [96.778099, 136.0], [111.384102, 133.0], [113.023102, 196.0], [115.336304, 102.0], [119.466599, 103.0], [131.033798, 148.0], [168.2117, 120.0], [207.550201, 117.0], [269.874786, 128.0], [295.165192, 123.0], [436.970215, 131.0], [517.650024, 113.0], [657.194885, 131.0], [675.200378, 354.0], [735.21637, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 96.0213 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351280", "EXTRACTSCAN": "29741", "SCANS": "29741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-7900000000-b21a3637edc9196089e9"}, "peaks": [[59.013199, 664.0], [69.034103, 287.0], [71.013298, 486.0], [72.9925, 50.0], [73.028999, 96.0], [80.050499, 43.0], [81.034203, 67.0], [83.013496, 133.0], [85.029099, 119.0], [88.040001, 95.0], [89.024101, 369.0], [92.042099, 38.0], [94.029602, 238.0], [94.066101, 39.0], [95.013603, 70.0], [96.045502, 45.0], [97.029297, 366.0], [101.0215, 209.0], [107.044701, 87.0], [108.040001, 144.0], [109.020798, 36.0], [110.016296, 51.0], [113.0159, 111.0], [114.044502, 130.0], [115.028603, 45.0], [116.059799, 98.0], [119.019699, 118.0], [122.009102, 264.0], [122.045799, 76.0], [124.025703, 182.0], [125.008797, 61.0], [127.024696, 43.0], [134.046494, 44.0], [134.082397, 207.0], [141.052002, 78.0], [145.039795, 121.0], [148.062805, 200.0], [150.079895, 57.0], [154.037796, 66.0], [160.064301, 286.0], [178.076599, 999.0], [178.092194, 53.0], [179.079605, 68.0], [192.093903, 46.0], [204.058899, 40.0], [222.071503, 82.0], [224.0867, 53.0], [266.1315, 38.0], [294.119812, 57.0], [348.350891, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 110.073 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:1751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351281", "EXTRACTSCAN": "29742", "SCANS": "29742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9460000000-6d3e78ef66629afed18d"}, "peaks": [[54.599499, 41.0], [57.033199, 115.0], [59.012501, 711.0], [69.033096, 109.0], [71.012398, 90.0], [71.048897, 90.0], [71.365997, 41.0], [72.991997, 54.0], [73.028198, 144.0], [75.007202, 59.0], [79.9562, 118.0], [80.963898, 210.0], [83.049004, 154.0], [85.028198, 61.0], [85.064499, 73.0], [85.181396, 38.0], [93.079399, 38.0], [95.048698, 81.0], [96.958603, 55.0], [97.028397, 126.0], [97.064499, 94.0], [99.0438, 92.0], [101.022903, 82.0], [103.531601, 45.0], [109.064598, 71.0], [113.059303, 80.0], [123.043404, 216.0], [123.080002, 107.0], [125.023201, 44.0], [125.095497, 40.0], [137.059402, 82.0], [139.038406, 51.0], [141.053802, 40.0], [145.085602, 90.0], [164.404602, 39.0], [179.069504, 43.0], [181.049606, 62.0], [181.121994, 48.0], [185.080307, 43.0], [187.095505, 43.0], [216.080505, 40.0], [217.108002, 57.0], [229.070908, 54.0], [231.086807, 45.0], [243.048996, 49.0], [243.0867, 48.0], [243.123993, 46.0], [261.043488, 151.0], [261.097809, 460.0], [261.134003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 86.9959 Da; putative annotation: N/A; putative formula: C2HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351282", "EXTRACTSCAN": "29743", "SCANS": "29743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-9410000000-1718fe971f0443412ef0"}, "peaks": [[51.866199, 70.0], [55.3932, 74.0], [56.352798, 78.0], [59.012798, 999.0], [60.016201, 226.0], [61.987202, 580.0], [71.012802, 239.0], [72.016098, 92.0], [72.578201, 78.0], [73.028603, 383.0], [74.032097, 172.0], [89.023499, 398.0], [90.026604, 160.0], [101.023399, 308.0], [102.026802, 316.0], [113.023697, 117.0], [114.026604, 231.0], [130.638107, 82.0], [131.033401, 76.0], [132.037704, 109.0], [163.060898, 68.0], [171.117004, 84.0], [178.043198, 126.0], [189.308701, 65.0], [206.080994, 93.0], [222.901596, 79.0], [268.076691, 138.0], [268.148499, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 434.1206 Da; putative annotation: N/A; putative formula: C34H14N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:9488", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351283", "EXTRACTSCAN": "29744", "SCANS": "29744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9i-5910100000-230a65623ad696f8d9e6"}, "peaks": [[50.617901, 80.0], [57.448299, 83.0], [59.013199, 617.0], [59.6395, 89.0], [68.068398, 93.0], [71.013397, 360.0], [73.028999, 134.0], [78.567299, 80.0], [89.024101, 999.0], [101.024101, 198.0], [125.024498, 562.0], [131.035004, 102.0], [135.008896, 598.0], [137.0242, 120.0], [152.0112, 582.0], [153.019394, 765.0], [156.896606, 101.0], [165.055603, 296.0], [166.731995, 114.0], [169.013702, 130.0], [175.870697, 93.0], [177.150696, 103.0], [192.295303, 107.0], [195.066299, 345.0], [209.667496, 109.0], [233.066605, 102.0], [236.922394, 108.0], [243.066406, 326.0], [429.104004, 370.0], [430.746094, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 117.9161 Da; putative annotation: N/A; putative formula: C2H-2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351284", "EXTRACTSCAN": "29745", "SCANS": "29745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-2ecad6f7aab46c51736d"}, "peaks": [[50.5037, 13.0], [57.1408, 12.0], [59.012798, 71.0], [61.987202, 19.0], [71.012901, 60.0], [72.991898, 11.0], [75.007797, 68.0], [85.028503, 18.0], [89.023399, 999.0], [89.028702, 14.0], [89.0299, 21.0], [91.930199, 17.0], [100.099899, 10.0], [101.023102, 42.0], [111.020203, 11.0], [113.023399, 102.0], [117.017899, 17.0], [118.965302, 17.0], [119.0336, 42.0], [131.033997, 98.0], [143.033707, 46.0], [154.061401, 13.0], [157.134796, 11.0], [161.044495, 92.0], [206.976303, 74.0], [222.864105, 12.0], [249.0186, 16.0], [250.966797, 22.0], [253.092697, 14.0], [287.128906, 12.0], [297.079712, 15.0], [297.115112, 18.0], [297.244812, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 103.0072 Da; putative annotation: N/A; putative formula: C6HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351285", "EXTRACTSCAN": "29746", "SCANS": "29746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5950000000-15899c1aef1194d55622"}, "peaks": [[59.012299, 299.0], [71.012398, 126.0], [72.991501, 390.0], [73.027901, 26.0], [75.007103, 64.0], [78.957397, 87.0], [79.955902, 22.0], [84.043701, 38.0], [85.027901, 21.0], [89.022697, 83.0], [92.049103, 14.0], [94.028, 12.0], [96.043701, 25.0], [96.967796, 19.0], [99.007004, 18.0], [101.022598, 29.0], [103.0019, 173.0], [110.059303, 45.0], [112.038399, 15.0], [113.022598, 108.0], [120.010696, 65.0], [120.043198, 13.0], [121.989601, 14.0], [124.0056, 999.0], [126.0541, 16.0], [128.0336, 19.0], [133.012207, 37.0], [136.005402, 18.0], [138.054199, 106.0], [145.012299, 23.0], [149.984802, 135.0], [152.981201, 12.0], [156.064697, 88.0], [170.991104, 34.0], [171.005005, 220.0], [175.023499, 11.0], [176.934402, 18.0], [182.044098, 17.0], [200.054703, 20.0], [207.990707, 47.0], [218.065201, 641.0], [219.067902, 19.0], [234.041702, 14.0], [235.985794, 24.0], [247.986099, 24.0], [252.052994, 224.0], [296.0065, 96.0], [296.043304, 114.0], [296.083313, 13.0], [296.120911, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 360.1584 Da; putative annotation: N/A; putative formula: C21H20N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:1941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351286", "EXTRACTSCAN": "29747", "SCANS": "29747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9600020000-fa4c670b402514e04e7d"}, "peaks": [[55.0173, 108.0], [57.0331, 132.0], [59.012299, 279.0], [70.057701, 174.0], [70.061699, 127.0], [71.012299, 161.0], [72.9916, 255.0], [73.028099, 696.0], [78.957397, 116.0], [79.955803, 102.0], [80.963699, 286.0], [85.027901, 127.0], [87.007301, 335.0], [95.048897, 171.0], [96.958603, 138.0], [97.028, 186.0], [97.296097, 193.0], [99.007301, 247.0], [99.043602, 172.0], [101.023003, 240.0], [109.064796, 101.0], [111.007599, 174.0], [111.044098, 158.0], [113.023102, 183.0], [113.059196, 106.0], [121.064796, 123.0], [123.0439, 157.0], [123.080399, 115.0], [125.0233, 130.0], [126.903801, 152.0], [127.038902, 184.0], [129.018097, 109.0], [139.038803, 129.0], [139.075104, 111.0], [149.059204, 99.0], [151.075607, 113.0], [153.054993, 114.0], [165.054596, 145.0], [167.070206, 112.0], [195.065002, 115.0], [205.088104, 108.0], [257.085602, 100.0], [275.091797, 97.0], [285.152588, 97.0], [329.141205, 97.0], [359.149994, 131.0], [389.196991, 142.0], [433.19101, 157.0], [509.197113, 219.0], [553.188293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 127.0273 Da; putative annotation: N/A; putative formula: C5H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351287", "EXTRACTSCAN": "29748", "SCANS": "29748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9700000000-f821bf5fa4ae12afa06f"}, "peaks": [[57.033199, 66.0], [59.012501, 502.0], [60.0158, 79.0], [71.012497, 345.0], [72.015701, 117.0], [72.9916, 117.0], [73.028198, 162.0], [73.995201, 40.0], [74.031502, 51.0], [75.007401, 143.0], [83.012703, 38.0], [85.028099, 533.0], [86.023399, 103.0], [86.031303, 235.0], [87.007401, 212.0], [87.0438, 73.0], [88.010696, 70.0], [88.047302, 47.0], [89.022903, 126.0], [90.026604, 49.0], [95.012604, 59.0], [96.015701, 37.0], [97.028, 38.0], [99.0075, 147.0], [100.010696, 66.0], [101.023102, 120.0], [102.026604, 59.0], [103.0028, 30.0], [110.0159, 42.0], [110.023499, 999.0], [111.0075, 117.0], [113.023102, 259.0], [114.026398, 153.0], [115.001999, 48.0], [115.038597, 74.0], [116.005997, 34.0], [116.042099, 57.0], [117.018097, 30.0], [118.021797, 35.0], [125.022797, 39.0], [126.027, 40.0], [128.034195, 135.0], [129.018494, 32.0], [142.078201, 32.0], [143.033905, 102.0], [144.037506, 110.0], [172.0616, 53.0], [196.060593, 33.0], [240.051697, 92.0], [320.07019, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 562.2904 Da; putative annotation: N/A; putative formula: C30H38N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "903.399000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_RC2_01_8476:scan:311", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351288", "EXTRACTSCAN": "29749", "SCANS": "29749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0942001050-26de5c9563601ea6c075"}, "peaks": [[89.023598, 161.0], [101.025597, 227.0], [113.023102, 44.0], [115.0513, 48.0], [119.033798, 371.0], [124.254997, 79.0], [125.024696, 44.0], [131.034805, 100.0], [143.039001, 126.0], [146.955704, 46.0], [161.045197, 392.0], [161.416794, 52.0], [173.044495, 55.0], [179.057098, 424.0], [188.304306, 63.0], [221.066299, 469.0], [222.068604, 65.0], [245.062302, 118.0], [263.076996, 365.0], [323.100494, 137.0], [341.111694, 34.0], [353.424713, 77.0], [383.115997, 287.0], [384.121887, 44.0], [399.944794, 34.0], [659.63739, 25.0], [677.309326, 36.0], [695.325073, 292.0], [696.348328, 48.0], [836.27771, 35.0], [857.388428, 999.0], [858.388611, 58.0], [858.447021, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 19.013 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_2_C:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351289", "EXTRACTSCAN": "29750", "SCANS": "29750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ul0-6900000000-440b224eb7caa0be3475"}, "peaks": [[55.017399, 18.0], [57.0331, 16.0], [59.012402, 345.0], [60.015701, 19.0], [71.012398, 493.0], [72.015701, 41.0], [73.028, 111.0], [74.031403, 11.0], [83.012398, 59.0], [85.028, 108.0], [86.031403, 11.0], [89.023003, 382.0], [90.026299, 35.0], [91.038597, 12.0], [97.028099, 30.0], [101.023003, 999.0], [102.026398, 125.0], [113.023102, 72.0], [114.026398, 12.0], [115.038803, 24.0], [119.033699, 104.0], [120.037102, 13.0], [121.0494, 10.0], [131.033798, 36.0], [138.0186, 14.0], [149.044601, 18.0], [161.044601, 17.0], [163.060303, 151.0], [164.063599, 32.0], [181.071106, 697.0], [182.074402, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309003 Sinapoylhexoside (isomer of 955) (delta mass: 432.1281 Da; putative annotation: N/A; putative formula: C19H20N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "817.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351290", "EXTRACTSCAN": "29751", "SCANS": "29751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0091000000-e99931350f892dec1b36"}, "peaks": [[66.201698, 33.0], [66.202202, 65.0], [66.202698, 96.0], [66.203201, 88.0], [66.203697, 55.0], [66.204201, 24.0], [190.026794, 19.0], [205.036804, 19.0], [205.039597, 53.0], [205.042404, 192.0], [205.045197, 501.0], [205.048004, 834.0], [205.050797, 999.0], [205.053604, 727.0], [205.056305, 405.0], [205.059097, 127.0], [205.061905, 36.0], [206.048096, 26.0], [206.050903, 46.0], [206.053696, 59.0], [206.056503, 46.0], [206.059296, 27.0], [223.050201, 25.0], [223.053406, 90.0], [223.056503, 183.0], [223.059692, 280.0], [223.062805, 273.0], [223.065994, 174.0], [223.069199, 82.0], [223.072296, 23.0], [247.054199, 43.0], [247.057907, 72.0], [247.0616, 86.0], [247.065308, 62.0], [247.069, 34.0], [265.063507, 20.0], [265.067596, 35.0], [265.071686, 43.0], [265.075806, 32.0], [325.083099, 21.0], [325.088715, 34.0], [325.094208, 37.0], [325.099792, 24.0], [385.094299, 37.0], [385.101501, 92.0], [385.108612, 151.0], [385.115814, 170.0], [385.122986, 118.0], [385.130096, 63.0], [385.137299, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 576.5123 Da; putative annotation: N/A; putative formula: C38H72O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.548000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:6322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351291", "EXTRACTSCAN": "29752", "SCANS": "29752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-6390000000-488f086ea23a5c480566"}, "peaks": [[57.0336, 26.0], [59.012798, 250.0], [63.928299, 19.0], [65.064499, 18.0], [68.994598, 25.0], [71.012802, 176.0], [72.991898, 57.0], [73.028099, 25.0], [75.007797, 281.0], [84.211403, 20.0], [85.028503, 252.0], [87.007401, 83.0], [89.023399, 86.0], [95.012703, 88.0], [99.007797, 132.0], [101.023399, 32.0], [103.002602, 52.0], [105.597702, 17.0], [107.854103, 24.0], [112.9842, 100.0], [113.023399, 432.0], [115.002296, 47.0], [115.920403, 21.0], [117.017998, 60.0], [129.018402, 28.0], [175.024399, 62.0], [205.071396, 26.0], [224.383408, 27.0], [225.970306, 18.0], [249.061096, 66.0], [251.469894, 18.0], [255.233002, 677.0], [256.236298, 131.0], [281.248688, 999.0], [281.278015, 15.0], [282.252808, 204.0], [531.31842, 38.0], [749.141418, 20.0], [769.547974, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 78.0399 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.206000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240404_LFX_Dysidea_avara_DCM_MeOH_extract_neg_2uL:scan:8365", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351292", "EXTRACTSCAN": "29753", "SCANS": "29753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-0409000000-d2242a6808ba2fbe4bc1"}, "peaks": [[52.926701, 10.0], [62.1404, 11.0], [88.880402, 12.0], [94.282501, 13.0], [103.999298, 12.0], [133.028503, 13.0], [137.023193, 28.0], [138.013, 14.0], [150.8423, 13.0], [166.008698, 755.0], [167.016403, 35.0], [168.995697, 155.0], [178.841095, 13.0], [224.954498, 15.0], [233.145401, 13.0], [296.668213, 13.0], [327.196503, 50.0], [343.172485, 74.0], [357.189911, 519.0], [358.276886, 14.0], [360.177002, 227.0], [375.200592, 999.0], [382.69519, 14.0], [421.201904, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-Glu (delta mass: 353.1589 Da; putative annotation: N/A; putative formula: C16H23N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:2294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351293", "EXTRACTSCAN": "29754", "SCANS": "29754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930000000-993852b9b305e206db27"}, "peaks": [[74.023201, 11.0], [82.028503, 38.0], [84.044098, 15.0], [88.039101, 16.0], [96.008003, 12.0], [96.9589, 19.0], [98.023499, 18.0], [109.039597, 14.0], [110.023399, 23.0], [112.039299, 12.0], [116.070099, 11.0], [127.050201, 137.0], [128.034195, 999.0], [141.066193, 10.0], [145.060898, 63.0], [151.086807, 13.0], [167.082199, 11.0], [180.101501, 17.0], [194.092896, 68.0], [195.077103, 23.0], [197.129395, 12.0], [212.103607, 54.0], [213.123703, 20.0], [222.123901, 23.0], [223.107895, 40.0], [238.083298, 116.0], [239.067307, 40.0], [240.1362, 12.0], [241.118301, 24.0], [256.093994, 151.0], [367.126587, 22.0], [627.265198, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 311.0783 Da; putative annotation: N/A; putative formula: C11H14N5O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "472.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351294", "EXTRACTSCAN": "29755", "SCANS": "29755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-2901000000-695400ca878a3f55f916"}, "peaks": [[55.017502, 23.0], [57.0331, 20.0], [59.012402, 95.0], [68.996696, 20.0], [71.008598, 19.0], [71.012398, 361.0], [72.9916, 53.0], [73.028099, 118.0], [83.012604, 68.0], [85.028099, 170.0], [87.007401, 26.0], [89.023102, 51.0], [95.012299, 27.0], [97.028198, 17.0], [99.007301, 61.0], [99.0438, 50.0], [101.016197, 17.0], [101.022903, 378.0], [108.020302, 32.0], [109.028198, 120.0], [113.023003, 248.0], [116.049202, 496.0], [116.057503, 20.0], [122.035896, 242.0], [123.0438, 430.0], [123.052696, 23.0], [125.023201, 20.0], [134.035706, 36.0], [135.0439, 188.0], [135.080597, 19.0], [137.023193, 92.0], [143.034103, 23.0], [144.044296, 30.0], [147.044296, 33.0], [149.023102, 36.0], [149.059799, 18.0], [159.029495, 32.0], [160.0392, 999.0], [161.023499, 69.0], [161.044205, 100.0], [175.039001, 30.0], [179.034195, 41.0], [193.050095, 41.0], [194.053802, 23.0], [202.050797, 21.0], [214.049606, 17.0], [235.061096, 37.0], [236.063904, 24.0], [304.082214, 519.0], [428.134613, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 1.894 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.929000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351295", "EXTRACTSCAN": "29756", "SCANS": "29756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-1f55e2299aa07e55ea90"}, "peaks": [[79.956299, 27.0], [90.932503, 102.0], [92.928001, 12.0], [102.932503, 20.0], [102.947701, 35.0], [103.054398, 18.0], [119.0494, 11.0], [146.922699, 23.0], [147.044403, 999.0], [148.047806, 219.0], [149.049301, 11.0], [149.059998, 50.0], [150.055298, 13.0], [191.034607, 100.0], [192.037994, 31.0], [193.053802, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 116.0566 Da; putative annotation: N/A; putative formula: C4H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_YL44:scan:579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351296", "EXTRACTSCAN": "29757", "SCANS": "29757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4790000000-269d27d96cc3d877a14a"}, "peaks": [[59.014301, 294.0], [68.9963, 85.0], [80.966301, 46.0], [83.027702, 70.0], [85.027702, 24.0], [89.007896, 144.0], [96.9608, 50.0], [111.027199, 54.0], [112.028198, 148.0], [113.025902, 312.0], [115.041702, 123.0], [127.053703, 230.0], [139.050598, 150.0], [142.068405, 61.0], [158.058304, 64.0], [160.074799, 32.0], [187.051895, 35.0], [187.059998, 105.0], [203.083298, 999.0], [221.153, 152.0], [236.105804, 39.0], [293.17749, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 990.3242 Da; putative annotation: N/A; putative formula: C53H54N2O15S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1331.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351297", "EXTRACTSCAN": "29758", "SCANS": "29758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h7i-0921000000-15552dec2e4ecaa40d6b"}, "peaks": [[91.8022, 142.0], [95.012703, 108.0], [96.967796, 55.0], [97.028099, 99.0], [99.006897, 44.0], [101.023003, 983.0], [113.023003, 914.0], [119.0336, 529.0], [121.5457, 40.0], [125.023102, 557.0], [131.033493, 162.0], [135.359207, 46.0], [141.0177, 55.0], [143.033707, 339.0], [149.044296, 86.0], [161.044403, 522.0], [179.055099, 999.0], [181.7509, 47.0], [192.496307, 51.0], [203.055298, 113.0], [221.065903, 880.0], [229.862503, 52.0], [230.040298, 45.0], [230.659195, 57.0], [249.060303, 64.0], [263.076904, 89.0], [323.098999, 64.0], [362.761108, 61.0], [362.804901, 48.0], [365.107697, 103.0], [383.11911, 888.0], [409.073792, 51.0], [418.050201, 51.0], [485.147491, 52.0], [527.166687, 45.0], [545.173523, 385.0], [549.335876, 84.0], [588.3302, 48.0], [647.201172, 92.0], [670.109192, 88.0], [689.208618, 52.0], [707.221619, 156.0], [737.101013, 122.0], [809.257202, 76.0], [1133.352295, 55.0], [1295.400513, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 31.0832 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE45:scan:4381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351298", "EXTRACTSCAN": "29759", "SCANS": "29759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0536-1690000000-9bf208343de497ba129a"}, "peaks": [[50.5326, 79.0], [55.748299, 94.0], [62.123199, 78.0], [63.2766, 80.0], [64.606697, 81.0], [65.478699, 79.0], [66.926804, 76.0], [86.680298, 80.0], [102.458, 86.0], [104.593597, 85.0], [114.914398, 83.0], [128.008698, 329.0], [153.003693, 381.0], [153.987701, 188.0], [156.003601, 384.0], [180.998901, 966.0], [206.061707, 79.0], [208.295303, 327.0], [221.072098, 195.0], [222.056, 98.0], [232.034607, 214.0], [243.026794, 999.0], [243.059296, 90.0], [244.034393, 722.0], [248.350006, 100.0], [255.958893, 107.0], [259.045502, 247.0], [287.044891, 487.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 276.1364 Da; putative annotation: N/A; putative formula: C16H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_29_st2a_FR_1h_5ul_ddms2:scan:4186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351299", "EXTRACTSCAN": "29760", "SCANS": "29760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9430000000-64242800f89aa6ec5113"}, "peaks": [[52.062901, 72.0], [53.020302, 85.0], [55.804401, 71.0], [59.012699, 999.0], [63.845501, 79.0], [67.628197, 70.0], [71.012703, 289.0], [73.028397, 598.0], [83.012703, 107.0], [85.019402, 66.0], [85.028397, 91.0], [101.0233, 147.0], [113.0233, 132.0], [114.020699, 74.0], [150.183899, 64.0], [151.068604, 71.0], [152.907394, 75.0], [161.614395, 72.0], [163.402206, 67.0], [165.009903, 69.0], [168.480194, 92.0], [175.075607, 95.0], [177.127594, 113.0], [179.106995, 101.0], [181.703705, 85.0], [205.122604, 935.0], [221.118195, 97.0], [350.835602, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 26.9999 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_13-01:scan:590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351300", "EXTRACTSCAN": "29761", "SCANS": "29761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-cf5ce54a1c1d91e55f0f"}, "peaks": [[59.013, 45.0], [66.034203, 82.0], [71.013298, 29.0], [78.958603, 37.0], [87.008499, 30.0], [91.442596, 25.0], [107.050301, 30.0], [108.045403, 77.0], [109.029503, 28.0], [109.040802, 103.0], [110.024597, 24.0], [113.024399, 54.0], [116.017601, 43.0], [121.0298, 24.0], [123.045303, 40.0], [125.025101, 25.0], [128.022598, 25.0], [135.045197, 41.0], [146.061295, 52.0], [148.040604, 40.0], [149.060806, 999.0], [149.917999, 65.0], [150.056, 45.0], [150.064301, 81.0], [150.141296, 24.0], [151.040497, 27.0], [151.076401, 76.0], [160.041, 26.0], [162.019806, 50.0], [162.306107, 27.0], [174.056198, 65.0], [175.040207, 27.0], [175.076004, 35.0], [177.055496, 39.0], [178.884506, 25.0], [192.066895, 84.0], [193.0504, 34.0], [193.087204, 322.0], [193.098099, 69.0], [193.908203, 55.0], [194.082108, 51.0], [194.0905, 41.0], [195.066406, 35.0], [195.1138, 226.0], [196.894699, 37.0], [221.045593, 35.0], [236.056305, 108.0], [237.004395, 31.0], [237.040604, 33.0], [237.076996, 195.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060\"\" (delta mass: 70.9547 Da; putative annotation: N/A; putative formula: CH-2NOP)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep3:scan:777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351301", "EXTRACTSCAN": "29762", "SCANS": "29762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-4936000000-5eddb013ed3b8b079a01"}, "peaks": [[57.0336, 112.0], [58.0289, 98.0], [59.012699, 451.0], [71.012802, 164.0], [72.992104, 349.0], [73.028397, 121.0], [85.028503, 254.0], [86.023903, 117.0], [87.007599, 230.0], [89.023399, 121.0], [97.028397, 142.0], [99.007698, 181.0], [100.039398, 999.0], [101.023499, 165.0], [109.028198, 106.0], [110.023804, 109.0], [112.039398, 652.0], [113.023499, 230.0], [117.0186, 115.0], [121.064796, 102.0], [124.039497, 211.0], [125.023499, 146.0], [125.0597, 115.0], [128.034607, 231.0], [137.059906, 126.0], [138.055206, 129.0], [147.0811, 126.0], [161.059906, 110.0], [162.091599, 111.0], [187.112305, 212.0], [188.070297, 108.0], [189.091995, 200.0], [202.072098, 388.0], [205.122696, 142.0], [206.082504, 105.0], [210.434402, 245.0], [219.103607, 104.0], [231.102402, 199.0], [232.097305, 136.0], [249.112595, 132.0], [292.119812, 125.0], [293.102386, 124.0], [293.139404, 115.0], [336.108612, 177.0], [337.093811, 252.0], [379.115112, 130.0], [380.101898, 453.0], [380.155212, 264.0], [381.083801, 943.0], [381.120209, 819.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 159.9898 Da; putative annotation: N/A; putative formula: CHN6O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E3_Bell_pepper:scan:2530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351302", "EXTRACTSCAN": "29763", "SCANS": "29763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0903000000-c075740aedb163901001"}, "peaks": [[79.956902, 11.0], [83.0495, 32.0], [96.959702, 11.0], [111.995903, 685.0], [112.999802, 259.0], [113.992897, 694.0], [114.9897, 16.0], [114.996902, 245.0], [125.097801, 52.0], [127.113403, 12.0], [155.985504, 166.0], [156.990601, 61.0], [157.983307, 189.0], [158.986694, 55.0], [171.103394, 61.0], [187.098206, 75.0], [219.177505, 62.0], [220.178101, 28.0], [228.023697, 12.0], [229.026306, 47.0], [231.021698, 45.0], [307.161285, 24.0], [308.159485, 11.0], [343.026001, 31.0], [343.212891, 27.0], [343.285309, 16.0], [344.028503, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 174.0418 Da; putative annotation: N/A; putative formula: C3H7N6OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351303", "EXTRACTSCAN": "29764", "SCANS": "29764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3691000000-6fcc8ada109d2d4328b7"}, "peaks": [[59.012901, 16.0], [71.012802, 43.0], [72.992302, 14.0], [75.007797, 95.0], [76.699203, 11.0], [77.031998, 13.0], [87.007698, 29.0], [92.949402, 11.0], [97.028397, 13.0], [98.821602, 14.0], [99.007599, 111.0], [101.060097, 12.0], [107.191597, 10.0], [108.916702, 12.0], [115.075401, 209.0], [121.525299, 10.0], [122.828102, 12.0], [129.018204, 149.0], [130.974594, 22.0], [131.033997, 19.0], [133.742798, 13.0], [141.018005, 26.0], [158.359802, 14.0], [159.029099, 40.0], [174.877899, 15.0], [177.039597, 148.0], [193.612, 11.0], [204.167694, 12.0], [217.4823, 24.0], [257.102386, 25.0], [284.491394, 12.0], [293.123993, 999.0], [303.504791, 19.0], [351.082886, 103.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 880.5396 Da; putative annotation: N/A; putative formula: C44H80O17)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1041.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:3160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351304", "EXTRACTSCAN": "29765", "SCANS": "29765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9600000000-7a4c71e62b50c69307fd"}, "peaks": [[71.012299, 212.0], [73.028, 102.0], [83.012398, 342.0], [85.027702, 73.0], [85.999496, 403.0], [89.023102, 64.0], [91.945702, 46.0], [95.012001, 70.0], [99.007301, 999.0], [101.023003, 355.0], [113.023003, 214.0], [113.994598, 110.0], [114.0308, 71.0], [115.038696, 390.0], [119.033401, 175.0], [125.023102, 110.0], [143.033798, 161.0], [162.479004, 48.0], [193.070206, 62.0], [203.938705, 47.0], [250.692703, 50.0], [315.665192, 55.0], [330.467499, 51.0], [357.775909, 48.0], [426.877106, 52.0], [461.596588, 53.0], [514.080872, 54.0], [539.044006, 54.0], [635.62262, 60.0], [666.982117, 53.0], [801.505127, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (.+/-.)-Laurotetanine (delta mass: 14.0156 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:5561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351305", "EXTRACTSCAN": "29766", "SCANS": "29766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0109000000-45a34ca59057708c5afb"}, "peaks": [[173.545303, 83.0], [179.070404, 55.0], [281.102509, 38.0], [299.112915, 13.0], [325.131409, 999.0], [326.134796, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Echoside B (delta mass: 108.1364 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098486_n:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351306", "EXTRACTSCAN": "29767", "SCANS": "29767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4901100000-5faae676a28765607c8b"}, "peaks": [[54.805, 76.0], [56.538601, 66.0], [59.012299, 287.0], [71.012299, 75.0], [71.048599, 67.0], [71.764099, 62.0], [77.572701, 68.0], [85.028, 159.0], [87.0439, 98.0], [89.022903, 90.0], [89.3899, 74.0], [99.043701, 100.0], [100.415001, 70.0], [101.023102, 155.0], [111.079803, 146.0], [117.054497, 999.0], [119.033997, 73.0], [123.080902, 70.0], [125.058899, 85.0], [125.140503, 82.0], [153.091293, 290.0], [155.070694, 357.0], [205.123001, 85.0], [311.532013, 81.0], [315.038788, 72.0], [385.190094, 241.0], [414.4086, 80.0], [426.400208, 88.0], [451.935608, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 433.3301 Da; putative annotation: N/A; putative formula: C25H43N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "626.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN06_NEGATIVE_RPLC:scan:2464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351307", "EXTRACTSCAN": "29768", "SCANS": "29768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9300005000-f4dad20341b61d392905"}, "peaks": [[52.739101, 36.0], [55.249802, 37.0], [56.155899, 37.0], [59.012402, 179.0], [63.669899, 49.0], [71.012299, 223.0], [72.9916, 127.0], [75.007103, 228.0], [80.0047, 42.0], [82.526299, 48.0], [85.028, 226.0], [87.007202, 80.0], [89.022797, 120.0], [91.792297, 113.0], [94.028702, 46.0], [94.482903, 52.0], [99.007103, 57.0], [113.0233, 258.0], [116.301003, 48.0], [117.0177, 54.0], [127.169998, 54.0], [171.850693, 51.0], [189.642502, 45.0], [193.034698, 63.0], [259.68689, 55.0], [467.508301, 48.0], [483.576813, 53.0], [626.361572, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 88.0522 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_A7_136:scan:235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351308", "EXTRACTSCAN": "29769", "SCANS": "29769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9010000000-34b49ebc3f6c7be96934"}, "peaks": [[55.018002, 25.0], [58.0051, 16.0], [59.0131, 501.0], [71.013199, 228.0], [72.992401, 22.0], [73.028801, 176.0], [75.044502, 16.0], [87.044701, 57.0], [89.023903, 250.0], [91.039597, 999.0], [147.066605, 47.0], [165.076599, 204.0], [239.113602, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.beta.-Naltrexol (delta mass: 43.0271 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_25_2-neg:scan:6936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351309", "EXTRACTSCAN": "29770", "SCANS": "29770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0009000000-2c10d6bbf49d906d49d0"}, "peaks": [[116.903503, 94.0], [117.873802, 14.0], [286.306488, 18.0], [287.218506, 36.0], [288.258789, 135.0], [300.31311, 11.0], [313.232697, 17.0], [314.258392, 21.0], [322.227692, 21.0], [323.1922, 108.0], [324.168304, 161.0], [328.112091, 10.0], [340.190399, 22.0], [341.205414, 638.0], [342.188904, 999.0], [343.144104, 84.0], [348.153992, 60.0], [349.180206, 136.0], [350.161011, 124.0], [351.131897, 11.0], [366.169495, 68.0], [367.161713, 457.0], [368.171387, 435.0], [369.141815, 19.0], [385.207886, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-O-.beta.-Galactopyranosyl-D-mannopyranose (delta mass: 90.0834 Da; putative annotation: N/A; putative formula: C8H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:2609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351310", "EXTRACTSCAN": "29771", "SCANS": "29771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9i-8910000000-acee03069db6ade4af3c"}, "peaks": [[70.493896, 107.0], [71.014, 602.0], [84.652397, 149.0], [85.0299, 250.0], [89.025002, 999.0], [89.078003, 133.0], [92.753502, 139.0], [101.025398, 597.0], [113.026001, 206.0], [114.057297, 173.0], [119.036102, 243.0], [126.9058, 154.0], [130.087402, 141.0], [132.357193, 126.0], [144.096802, 145.0], [176.769806, 130.0], [179.054398, 725.0], [202.328598, 161.0], [240.447098, 154.0], [340.108704, 140.0], [411.825897, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 327.1779 Da; putative annotation: N/A; putative formula: C17H30NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "670.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A10_RA10_01_8359:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351311", "EXTRACTSCAN": "29772", "SCANS": "29772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0749200000-959a9a487eaef83ecb67"}, "peaks": [[71.0158, 12.0], [89.025101, 55.0], [97.031898, 11.0], [101.026199, 137.0], [113.024902, 94.0], [119.035103, 106.0], [125.025703, 10.0], [131.035004, 31.0], [143.035995, 77.0], [149.045898, 29.0], [161.0457, 274.0], [163.062195, 93.0], [179.055206, 94.0], [203.056305, 14.0], [205.071198, 79.0], [221.067001, 159.0], [247.084198, 191.0], [265.093811, 75.0], [325.11261, 91.0], [367.124908, 999.0], [368.128693, 63.0], [427.145294, 15.0], [439.323212, 251.0], [440.337891, 19.0], [469.151215, 11.0], [631.203125, 28.0], [647.292786, 39.0], [663.377502, 51.0], [664.371887, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,1'-Binaphthyl-8,8'-dicarboxylic acid (delta mass: 88.0804 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001987:Neg25:scan:1431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351312", "EXTRACTSCAN": "29773", "SCANS": "29773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-0069000000-ceaa17cb94ce96d5d0a8"}, "peaks": [[203.023697, 98.0], [207.907593, 44.0], [228.863907, 93.0], [245.883896, 106.0], [265.986206, 66.0], [270.843811, 57.0], [281.231812, 63.0], [283.203003, 49.0], [283.241302, 999.0], [283.4935, 57.0], [284.243896, 199.0], [285.240814, 109.0], [290.130707, 109.0], [293.22229, 52.0], [297.264404, 57.0], [301.132385, 55.0], [310.159607, 117.0], [322.077393, 74.0], [328.802002, 71.0], [335.147308, 66.0], [337.122192, 112.0], [337.151611, 93.0], [339.172302, 232.0], [339.193787, 85.0], [340.171387, 224.0], [340.199493, 79.0], [341.075806, 101.0], [341.149292, 85.0], [341.189209, 606.0], [342.190704, 180.0], [343.193695, 175.0], [356.219391, 106.0], [365.112793, 104.0], [371.163513, 150.0], [372.158386, 52.0], [374.032501, 52.0], [384.302399, 71.0], [385.178711, 96.0], [387.183014, 139.0], [398.247803, 63.0], [415.221313, 68.0], [425.2164, 57.0], [425.640686, 57.0], [426.229187, 76.0], [427.184509, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 163.0629 Da; putative annotation: N/A; putative formula: C9H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_DEP:scan:1965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351313", "EXTRACTSCAN": "29774", "SCANS": "29774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-c0ad9d623cc2c124f792"}, "peaks": [[53.0518, 13.0], [57.034, 22.0], [59.0135, 111.0], [71.013702, 190.0], [72.9925, 68.0], [74.072403, 15.0], [75.008202, 65.0], [77.4048, 15.0], [85.029297, 264.0], [86.554604, 15.0], [87.008499, 105.0], [89.023903, 32.0], [95.013298, 62.0], [99.008499, 121.0], [105.860397, 14.0], [106.540398, 15.0], [111.388702, 15.0], [113.024101, 143.0], [114.1008, 16.0], [114.463203, 15.0], [115.003098, 17.0], [117.018799, 25.0], [120.916496, 16.0], [122.024399, 213.0], [123.032097, 20.0], [150.055603, 21.0], [165.042694, 999.0], [180.065903, 145.0], [239.724106, 16.0], [251.274597, 16.0], [305.911896, 19.0], [310.006287, 53.0], [352.837006, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 204.1515 Da; putative annotation: N/A; putative formula: C14H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ128_neg_1:scan:3089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351314", "EXTRACTSCAN": "29775", "SCANS": "29775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6239000000-8709132583e954370ea8"}, "peaks": [[57.033699, 199.0], [59.012798, 378.0], [71.013, 103.0], [71.0494, 88.0], [72.992104, 269.0], [73.028503, 173.0], [78.917702, 92.0], [79.956497, 144.0], [80.915703, 125.0], [80.964302, 202.0], [83.049202, 109.0], [85.028503, 165.0], [87.007896, 243.0], [96.959198, 349.0], [99.008003, 85.0], [99.044197, 122.0], [101.022903, 101.0], [111.044502, 94.0], [111.080498, 94.0], [113.0233, 103.0], [113.059898, 116.0], [126.904602, 145.0], [137.060699, 84.0], [149.095993, 98.0], [165.129196, 92.0], [167.106705, 86.0], [179.107605, 84.0], [203.144196, 102.0], [218.242706, 248.0], [218.269897, 278.0], [247.170502, 161.0], [247.206696, 132.0], [273.184509, 106.0], [291.164886, 84.0], [291.198395, 310.0], [303.151611, 95.0], [309.172699, 165.0], [309.207397, 164.0], [317.138489, 97.0], [317.1763, 181.0], [335.149689, 93.0], [335.187103, 383.0], [335.222687, 127.0], [353.158112, 177.0], [353.200714, 305.0], [361.125397, 95.0], [361.167389, 344.0], [379.178314, 285.0], [397.132599, 410.0], [397.191498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 326.1515 Da; putative annotation: N/A; putative formula: C12H26N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B5:scan:816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351315", "EXTRACTSCAN": "29776", "SCANS": "29776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6321900000-a2adfe784ed4343727a5"}, "peaks": [[53.6017, 28.0], [54.252499, 33.0], [59.013199, 230.0], [61.196201, 35.0], [71.013199, 107.0], [85.0075, 92.0], [85.029198, 41.0], [89.024101, 157.0], [98.240799, 37.0], [101.024002, 85.0], [103.039703, 45.0], [131.034607, 55.0], [152.726807, 36.0], [159.102493, 94.0], [159.471802, 34.0], [291.999908, 44.0], [295.133209, 265.0], [313.145111, 187.0], [475.196991, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 771.4211 Da; putative annotation: N/A; putative formula: C36H57N11O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "952.493000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:1050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351316", "EXTRACTSCAN": "29777", "SCANS": "29777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-5900000448-ea814ccdf6826518d377"}, "peaks": [[71.012604, 130.0], [73.028099, 37.0], [75.7715, 15.0], [81.275398, 15.0], [84.007797, 31.0], [85.028099, 67.0], [87.0075, 61.0], [89.0233, 223.0], [96.998901, 33.0], [101.0233, 197.0], [103.038696, 72.0], [109.028, 19.0], [113.0233, 129.0], [114.069603, 13.0], [119.033897, 131.0], [125.0233, 19.0], [127.038902, 93.0], [131.034195, 31.0], [143.033997, 96.0], [145.050003, 17.0], [161.044601, 40.0], [163.060501, 117.0], [179.055206, 57.0], [179.772095, 17.0], [186.308701, 16.0], [205.071594, 75.0], [218.535599, 17.0], [289.093811, 25.0], [419.574585, 15.0], [473.834808, 16.0], [476.941315, 16.0], [508.339111, 15.0], [574.373413, 20.0], [600.847229, 14.0], [699.085815, 17.0], [720.433594, 476.0], [828.831482, 18.0], [848.482422, 93.0], [859.915283, 22.0], [866.492615, 436.0], [867.48999, 19.0], [908.502686, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Acetyloxy)-2-naphthoic acid (delta mass: 322.2343 Da; putative annotation: N/A; putative formula: C20H36O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.285000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-9-Neg_01_5823:scan:5002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351317", "EXTRACTSCAN": "29778", "SCANS": "29778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-0903560000-2e89ebc6c518d459fb42"}, "peaks": [[99.045403, 147.0], [101.023003, 344.0], [101.142097, 81.0], [103.038101, 139.0], [112.984802, 410.0], [113.026604, 139.0], [113.266197, 53.0], [125.0233, 164.0], [145.052704, 126.0], [154.973999, 143.0], [156.997696, 493.0], [157.123306, 120.0], [157.304199, 53.0], [157.765503, 51.0], [158.995407, 132.0], [163.062393, 124.0], [163.162796, 68.0], [179.054596, 160.0], [298.146393, 56.0], [319.214691, 378.0], [319.846985, 73.0], [321.217804, 70.0], [343.921295, 107.0], [361.069397, 60.0], [361.228394, 73.0], [361.289001, 62.0], [379.160706, 162.0], [381.1745, 75.0], [389.199402, 107.0], [406.283813, 70.0], [447.264496, 70.0], [451.255096, 96.0], [465.272797, 999.0], [466.12851, 68.0], [466.27121, 111.0], [466.458008, 60.0], [467.275696, 90.0], [470.412811, 75.0], [505.267487, 105.0], [506.3237, 64.0], [507.132904, 62.0], [507.284698, 666.0], [507.643097, 73.0], [508.025787, 77.0], [508.192108, 73.0], [508.283905, 623.0], [509.045685, 107.0], [509.294891, 98.0], [510.546112, 73.0], [551.28418, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 356.2926 Da; putative annotation: N/A; putative formula: C21H40O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Final:scan:12416", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351318", "EXTRACTSCAN": "29779", "SCANS": "29779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-8911200000-341acfc14fa2351457ea"}, "peaks": [[51.290501, 162.0], [51.492298, 127.0], [53.320599, 175.0], [54.691399, 155.0], [59.013, 323.0], [60.464802, 129.0], [61.9874, 197.0], [71.013199, 660.0], [73.028702, 365.0], [75.086998, 156.0], [80.9795, 163.0], [85.028999, 243.0], [94.219498, 161.0], [101.0242, 561.0], [104.221703, 155.0], [112.985397, 999.0], [113.024399, 401.0], [119.185799, 159.0], [134.544098, 168.0], [141.382294, 151.0], [141.613403, 163.0], [163.055801, 168.0], [169.014404, 193.0], [176.046997, 153.0], [222.317993, 187.0], [286.997711, 182.0], [317.653015, 163.0], [325.360992, 201.0], [362.515198, 168.0], [491.360413, 557.0], [492.363495, 212.0], [496.568115, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 95.038 Da; putative annotation: N/A; putative formula: C5H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH3-0803-NEG:scan:1340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351319", "EXTRACTSCAN": "29780", "SCANS": "29780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-7910000000-e874cc22dad2d611e3d5"}, "peaks": [[55.018902, 57.0], [71.050499, 65.0], [83.014503, 106.0], [87.007301, 312.0], [98.060501, 947.0], [112.040199, 109.0], [122.059097, 85.0], [123.048203, 57.0], [126.060501, 188.0], [138.056595, 121.0], [142.050903, 31.0], [150.052094, 63.0], [152.070297, 32.0], [154.052002, 96.0], [170.046906, 999.0], [194.046707, 72.0], [290.087402, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-.alpha.-Sialyl-N-acetyllactosamine (delta mass: 162.0566 Da; putative annotation: N/A; putative formula: C5H11N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C5_Hilic_neg:scan:4227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351320", "EXTRACTSCAN": "29781", "SCANS": "29781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-0260110090-ec9c7a025bcf34c2447d"}, "peaks": [[87.006798, 52.0], [119.029099, 41.0], [126.0466, 10.0], [126.057602, 10.0], [138.060593, 11.0], [153.069504, 58.0], [166.044403, 12.0], [166.054199, 265.0], [179.055298, 62.0], [195.091797, 26.0], [220.089401, 69.0], [221.069504, 14.0], [244.079697, 58.0], [257.122406, 15.0], [262.101715, 45.0], [286.011414, 95.0], [290.091492, 999.0], [297.161987, 48.0], [407.972107, 75.0], [408.160706, 19.0], [424.135193, 38.0], [427.924408, 97.0], [436.249603, 39.0], [443.252594, 59.0], [453.26001, 40.0], [505.92749, 84.0], [573.10321, 201.0], [674.921509, 49.0], [695.01123, 74.0], [695.038208, 25.0], [793.416626, 26.0], [805.406921, 212.0], [835.245483, 216.0], [835.288879, 405.0], [835.36499, 135.0], [835.393188, 229.0], [835.424072, 378.0], [835.469482, 283.0], [835.514893, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 286.2143 Da; putative annotation: N/A; putative formula: C16H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_NEW_NEG:scan:4019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351321", "EXTRACTSCAN": "29782", "SCANS": "29782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9301500000-7f7b5cf285d7ce7abb74"}, "peaks": [[51.6978, 62.0], [55.017502, 44.0], [56.200901, 38.0], [59.012501, 438.0], [60.943298, 41.0], [69.174896, 281.0], [69.179001, 84.0], [71.012398, 359.0], [73.028099, 98.0], [76.007698, 36.0], [81.458, 45.0], [83.012604, 67.0], [85.028099, 139.0], [96.775497, 91.0], [96.781303, 85.0], [101.0233, 197.0], [103.850098, 37.0], [104.436897, 37.0], [113.022903, 142.0], [116.458397, 40.0], [137.022293, 48.0], [161.044098, 141.0], [207.258194, 38.0], [211.6642, 50.0], [303.181702, 180.0], [303.214813, 63.0], [326.987213, 42.0], [340.576111, 40.0], [368.583496, 45.0], [400.879303, 41.0], [408.327789, 40.0], [447.262299, 50.0], [465.274506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 91.0055 Da; putative annotation: N/A; putative formula: C5HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:1147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351322", "EXTRACTSCAN": "29783", "SCANS": "29783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01px-6900000000-4fa03c38a632208c4d91"}, "peaks": [[41.996101, 63.0], [44.996101, 81.0], [59.011002, 90.0], [61.9841, 253.0], [66.031403, 99.0], [68.995598, 484.0], [71.013397, 50.0], [78.032501, 50.0], [79.954803, 99.0], [80.962097, 918.0], [85.023003, 466.0], [92.050201, 208.0], [94.025299, 701.0], [95.010399, 50.0], [96.987801, 425.0], [104.045998, 63.0], [106.026497, 298.0], [108.040298, 140.0], [109.025597, 50.0], [110.018402, 389.0], [111.014198, 63.0], [113.020798, 841.0], [115.070999, 63.0], [116.075699, 81.0], [118.028099, 99.0], [120.041298, 258.0], [121.058197, 50.0], [122.020401, 108.0], [124.040703, 63.0], [125.022499, 104.0], [131.034698, 50.0], [136.038193, 420.0], [138.018997, 50.0], [140.029007, 50.0], [143.035202, 81.0], [146.017303, 63.0], [148.036697, 344.0], [149.024994, 32.0], [161.085693, 32.0], [162.044998, 32.0], [164.031494, 325.0], [165.022995, 32.0], [166.035599, 32.0], [167.022202, 50.0], [170.045395, 32.0], [181.130295, 50.0], [192.027405, 999.0], [225.012497, 81.0], [252.047104, 158.0], [252.160904, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 40.0312 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C4:scan:110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351323", "EXTRACTSCAN": "29784", "SCANS": "29784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-9320000000-48bcb4037275df393f07"}, "peaks": [[56.851799, 88.0], [57.033798, 100.0], [57.805698, 76.0], [59.0131, 999.0], [60.9865, 98.0], [66.938698, 70.0], [69.034103, 132.0], [71.013298, 111.0], [71.588997, 84.0], [72.9925, 374.0], [73.0289, 154.0], [74.2286, 94.0], [75.008102, 368.0], [76.464798, 83.0], [78.958603, 244.0], [80.9804, 140.0], [83.049797, 317.0], [83.470001, 78.0], [85.0289, 200.0], [85.979897, 76.0], [85.985802, 69.0], [87.008499, 153.0], [88.964401, 95.0], [89.775597, 93.0], [95.050201, 147.0], [99.008797, 100.0], [99.044998, 152.0], [102.910202, 93.0], [103.039902, 117.0], [111.082199, 108.0], [113.0243, 94.0], [113.060699, 266.0], [115.039703, 104.0], [129.056198, 125.0], [135.821396, 85.0], [137.060501, 102.0], [157.014496, 195.0], [157.087006, 195.0], [160.938507, 153.0], [201.077606, 150.0], [219.087601, 692.0], [219.123703, 187.0], [219.175507, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 196.0165 Da; putative annotation: N/A; putative formula: C4H10N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:2896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351324", "EXTRACTSCAN": "29785", "SCANS": "29785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ei-9772000000-e13309655d1018748725"}, "peaks": [[34.966099, 799.0], [36.966801, 171.0], [44.9939, 200.0], [46.089298, 171.0], [59.012402, 599.0], [71.018097, 200.0], [85.034203, 400.0], [89.023499, 400.0], [99.0168, 171.0], [101.001198, 171.0], [113.020897, 400.0], [114.524399, 171.0], [142.093094, 171.0], [154.994598, 171.0], [156.005798, 171.0], [161.037903, 171.0], [161.598404, 171.0], [169.011703, 171.0], [171.005402, 171.0], [173.007004, 200.0], [179.055603, 171.0], [195.072998, 171.0], [196.973801, 171.0], [217.001099, 999.0], [221.155106, 400.0], [232.938705, 171.0], [236.100204, 171.0], [238.987503, 171.0], [248.915207, 171.0], [255.786697, 171.0], [268.961609, 171.0], [279.226593, 171.0], [312.072998, 171.0], [312.865509, 171.0], [331.004089, 171.0], [334.917389, 171.0], [374.99649, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 512.2981 Da; putative annotation: N/A; putative formula: C25H32N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:11618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351325", "EXTRACTSCAN": "29786", "SCANS": "29786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05bf-9881000000-74b06a1fbce9506574b0"}, "peaks": [[50.608101, 77.0], [56.278301, 77.0], [57.286701, 74.0], [57.925201, 93.0], [58.555698, 89.0], [58.871899, 88.0], [59.013199, 603.0], [59.195801, 78.0], [59.6241, 82.0], [59.759998, 75.0], [66.357597, 83.0], [67.487701, 119.0], [71.013199, 303.0], [85.029198, 85.0], [86.002296, 84.0], [87.008301, 119.0], [89.024002, 390.0], [93.687798, 126.0], [101.0242, 547.0], [110.042099, 87.0], [112.985703, 220.0], [113.024399, 119.0], [119.035004, 140.0], [123.761902, 101.0], [125.024597, 167.0], [152.838501, 105.0], [159.982605, 100.0], [171.102402, 540.0], [179.055801, 141.0], [185.095001, 115.0], [231.860703, 116.0], [235.082306, 138.0], [242.709702, 98.0], [261.309509, 107.0], [275.201599, 612.0], [277.059692, 129.0], [293.211914, 999.0], [294.215607, 197.0], [338.138, 108.0], [397.134705, 260.0], [402.110107, 123.0], [415.145508, 112.0], [504.710602, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 256.123 Da; putative annotation: N/A; putative formula: C13H21O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230823_NEG_B5:scan:5486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351326", "EXTRACTSCAN": "29787", "SCANS": "29787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fsl-0029700000-384c6e954f0294e7f2d6"}, "peaks": [[59.014099, 16.0], [111.009201, 20.0], [122.061798, 101.0], [134.061996, 52.0], [136.076996, 51.0], [159.056702, 21.0], [174.093094, 46.0], [216.091599, 40.0], [217.098099, 35.0], [223.088593, 19.0], [227.119507, 27.0], [238.075806, 27.0], [239.119904, 84.0], [251.082504, 32.0], [253.099503, 125.0], [255.114395, 55.0], [265.099304, 36.0], [266.106812, 48.0], [267.115509, 56.0], [268.120789, 18.0], [269.1315, 75.0], [283.110291, 142.0], [295.072693, 23.0], [311.103912, 61.0], [317.130188, 20.0], [321.161102, 14.0], [331.143005, 24.0], [332.144196, 40.0], [333.151703, 37.0], [334.157806, 20.0], [342.121796, 18.0], [346.118103, 26.0], [347.177307, 73.0], [348.173187, 353.0], [357.147186, 22.0], [360.136505, 398.0], [361.145203, 52.0], [363.167908, 35.0], [372.174286, 33.0], [374.153015, 56.0], [375.160004, 348.0], [378.146515, 30.0], [390.183594, 731.0], [392.163086, 354.0], [404.126587, 614.0], [407.149109, 16.0], [416.161804, 21.0], [419.150085, 628.0], [419.224213, 17.0], [434.172089, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 126.0587 Da; putative annotation: N/A; putative formula: C9H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351327", "EXTRACTSCAN": "29788", "SCANS": "29788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9717000000-bdcd17146c0a86b65a73"}, "peaks": [[57.033401, 63.0], [59.012798, 313.0], [71.012802, 225.0], [72.991798, 142.0], [73.028503, 206.0], [75.007797, 422.0], [81.033501, 101.0], [83.049103, 75.0], [85.028397, 283.0], [87.007797, 185.0], [87.044197, 71.0], [89.023499, 124.0], [97.028397, 179.0], [99.007797, 126.0], [99.044197, 182.0], [101.0233, 130.0], [107.0494, 77.0], [110.023003, 92.0], [111.0438, 115.0], [113.023598, 151.0], [115.039001, 81.0], [122.060501, 75.0], [123.0439, 127.0], [124.0392, 90.0], [125.023399, 86.0], [125.0597, 119.0], [127.0392, 104.0], [131.034302, 80.0], [135.080704, 74.0], [137.059906, 103.0], [138.054901, 85.0], [140.035599, 78.0], [141.054398, 71.0], [150.056107, 81.0], [166.214493, 70.0], [183.1026, 98.0], [191.092606, 162.0], [220.759506, 240.0], [289.114807, 123.0], [303.145294, 68.0], [305.115112, 112.0], [305.157104, 85.0], [307.124908, 194.0], [315.106598, 95.0], [315.145111, 69.0], [333.108612, 93.0], [333.154907, 141.0], [351.069489, 146.0], [351.116302, 999.0], [351.163788, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 128.0841 Da; putative annotation: N/A; putative formula: C7H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351328", "EXTRACTSCAN": "29789", "SCANS": "29789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9413000000-b7e3d0e4e4ccbbd5bc1b"}, "peaks": [[51.105999, 111.0], [54.914299, 100.0], [59.012798, 665.0], [61.673698, 105.0], [69.033401, 182.0], [69.599602, 101.0], [71.012703, 484.0], [71.048798, 104.0], [72.992104, 224.0], [73.028397, 292.0], [75.007896, 853.0], [81.033302, 139.0], [83.0131, 146.0], [85.028503, 638.0], [86.023697, 100.0], [87.007797, 635.0], [87.044296, 172.0], [89.023399, 121.0], [93.033798, 211.0], [96.958603, 166.0], [96.992798, 104.0], [97.028503, 254.0], [99.0075, 187.0], [99.044098, 424.0], [101.023201, 275.0], [109.028397, 162.0], [111.007698, 377.0], [113.023499, 559.0], [115.038597, 156.0], [117.018204, 158.0], [120.798897, 120.0], [125.023598, 264.0], [127.039001, 138.0], [129.018097, 220.0], [139.039597, 101.0], [143.033203, 122.0], [149.043198, 103.0], [163.061005, 182.0], [185.819305, 111.0], [186.371002, 100.0], [189.040298, 263.0], [207.050705, 122.0], [212.940308, 110.0], [235.082001, 280.0], [268.563904, 107.0], [291.094604, 112.0], [303.145111, 386.0], [317.127106, 139.0], [353.094299, 675.0], [353.150085, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 399.9898 Da; putative annotation: N/A; putative formula: C19H12O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351329", "EXTRACTSCAN": "29790", "SCANS": "29790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-3900020000-66e27e3c1a18bdf669f9"}, "peaks": [[57.033298, 10.0], [59.0126, 45.0], [71.008904, 10.0], [71.012497, 167.0], [72.9916, 15.0], [73.028, 35.0], [85.028099, 46.0], [89.023201, 245.0], [99.007599, 49.0], [99.9245, 60.0], [101.023201, 150.0], [113.0233, 61.0], [116.927399, 999.0], [119.033699, 26.0], [125.022598, 13.0], [131.033905, 52.0], [133.028503, 27.0], [149.044601, 142.0], [161.022995, 11.0], [161.044693, 43.0], [177.018494, 12.0], [191.055603, 29.0], [233.067596, 15.0], [247.672699, 10.0], [251.076996, 19.0], [299.019501, 11.0], [311.097107, 11.0], [371.208405, 75.0], [372.9505, 16.0], [385.192291, 12.0], [503.250214, 374.0], [519.528992, 11.0], [521.026672, 12.0], [547.032593, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 28.0513 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E38_NEG:scan:4307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351330", "EXTRACTSCAN": "29791", "SCANS": "29791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-6900000000-95ede83eaaa010f3c96e"}, "peaks": [[55.017502, 19.0], [57.033199, 39.0], [59.012501, 285.0], [62.619202, 18.0], [63.022701, 23.0], [65.0019, 414.0], [67.017502, 78.0], [68.996696, 196.0], [69.033302, 22.0], [69.203697, 99.0], [69.207802, 38.0], [71.012497, 433.0], [73.028198, 37.0], [83.012398, 167.0], [83.016701, 20.0], [85.028099, 77.0], [89.0019, 80.0], [89.022903, 131.0], [91.017502, 46.0], [92.992401, 144.0], [93.033302, 77.0], [96.777, 46.0], [96.7827, 28.0], [97.028397, 20.0], [97.179802, 18.0], [101.023102, 230.0], [107.012604, 63.0], [109.028, 27.0], [109.064102, 39.0], [111.007401, 58.0], [113.022499, 23.0], [119.033501, 24.0], [123.007301, 27.0], [125.022697, 49.0], [135.007202, 67.0], [136.982101, 121.0], [137.095596, 34.0], [151.002594, 131.0], [153.018204, 97.0], [153.128403, 19.0], [163.059204, 24.0], [176.981705, 88.0], [178.9814, 37.0], [178.997406, 999.0], [180.001404, 24.0], [180.996704, 30.0], [181.013107, 957.0], [181.070496, 203.0], [181.086594, 46.0], [181.122101, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 192.0634 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351331", "EXTRACTSCAN": "29792", "SCANS": "29792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkc-2910200000-9345e115d8518afd1796"}, "peaks": [[83.013496, 543.0], [85.029297, 59.0], [85.1362, 26.0], [87.008202, 26.0], [89.0243, 332.0], [99.008499, 47.0], [100.040298, 163.0], [101.0243, 343.0], [112.040802, 161.0], [113.017799, 32.0], [113.024696, 349.0], [116.928398, 54.0], [119.035103, 237.0], [127.040001, 146.0], [131.034897, 36.0], [140.0354, 136.0], [141.913803, 24.0], [142.039993, 39.0], [142.051102, 994.0], [142.061707, 49.0], [143.035004, 106.0], [145.051102, 200.0], [151.149002, 21.0], [152.980698, 21.0], [153.616104, 24.0], [154.051102, 26.0], [159.810898, 24.0], [161.045502, 121.0], [163.061996, 43.0], [179.056503, 305.0], [193.516296, 25.0], [202.072403, 381.0], [221.067093, 259.0], [247.083206, 39.0], [262.093201, 101.0], [323.878113, 23.0], [347.864197, 30.0], [353.732697, 24.0], [364.125214, 170.0], [367.124115, 51.0], [409.131989, 24.0], [424.146301, 999.0], [436.137299, 28.0], [450.158691, 84.0], [501.18219, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 729.4112 Da; putative annotation: N/A; putative formula: C42H51N9O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "910.483000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351332", "EXTRACTSCAN": "29793", "SCANS": "29793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3720000190-2070e6d449860acba936"}, "peaks": [[71.012497, 117.0], [87.044197, 31.0], [89.0233, 193.0], [96.9991, 68.0], [101.023399, 243.0], [103.038803, 65.0], [113.022903, 92.0], [119.033897, 88.0], [131.033905, 49.0], [143.034393, 147.0], [161.045197, 46.0], [163.060593, 173.0], [205.071396, 104.0], [218.363098, 41.0], [242.957108, 30.0], [247.082596, 63.0], [293.096985, 32.0], [308.901886, 26.0], [333.702789, 28.0], [395.023499, 29.0], [718.414978, 129.0], [864.47699, 999.0], [872.234619, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 212.0685 Da; putative annotation: N/A; putative formula: C10H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:1715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351333", "EXTRACTSCAN": "29794", "SCANS": "29794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-9607400000-5989053623e19531e04e"}, "peaks": [[57.758999, 47.0], [59.012501, 793.0], [71.012398, 357.0], [72.991699, 73.0], [78.957497, 54.0], [83.012703, 55.0], [85.028099, 109.0], [87.007401, 58.0], [89.023102, 214.0], [101.022903, 201.0], [113.022697, 132.0], [119.0485, 308.0], [121.064102, 122.0], [123.079903, 80.0], [135.043503, 78.0], [163.039001, 65.0], [167.070007, 112.0], [181.049698, 65.0], [181.086304, 45.0], [211.059204, 55.0], [264.790192, 44.0], [347.133301, 166.0], [373.11261, 129.0], [377.143097, 156.0], [391.124115, 999.0], [405.137512, 104.0], [423.059387, 462.0], [423.148987, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 63.9682 Da; putative annotation: N/A; putative formula: HO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:4212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351334", "EXTRACTSCAN": "29795", "SCANS": "29795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi0-9200000000-624d43031fdcd5b40554"}, "peaks": [[59.013199, 230.0], [59.013401, 315.0], [59.013599, 262.0], [59.013802, 154.0], [71.013, 295.0], [71.013199, 583.0], [71.013496, 875.0], [71.013802, 826.0], [71.014099, 509.0], [71.014397, 216.0], [72.992302, 140.0], [72.992599, 244.0], [72.992897, 323.0], [72.993202, 257.0], [72.9935, 146.0], [78.957901, 147.0], [78.958298, 443.0], [78.958603, 764.0], [78.9589, 999.0], [78.959297, 782.0], [78.959602, 456.0], [78.9599, 146.0], [79.956703, 185.0], [79.9571, 299.0], [79.957397, 320.0], [79.957802, 214.0], [80.964897, 186.0], [80.965202, 181.0], [82.960197, 251.0], [82.960503, 450.0], [82.960899, 615.0], [82.961304, 508.0], [82.961601, 300.0], [85.029297, 136.0], [85.029602, 139.0], [87.008698, 144.0], [89.023903, 201.0], [89.0243, 300.0], [89.024696, 283.0], [89.025101, 174.0], [101.023399, 371.0], [101.023903, 635.0], [101.024399, 815.0], [101.024803, 623.0], [101.025299, 358.0], [119.033897, 240.0], [119.0345, 407.0], [119.035103, 498.0], [119.035698, 364.0], [119.036301, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 346.1424 Da; putative annotation: N/A; putative formula: C20H26OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F10_neg_1:scan:2507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351335", "EXTRACTSCAN": "29796", "SCANS": "29796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7900000000-516b674cbe3b86d75367"}, "peaks": [[55.017799, 162.0], [59.012798, 383.0], [69.033401, 175.0], [71.012604, 235.0], [72.991997, 394.0], [73.028603, 999.0], [75.007599, 306.0], [81.033401, 157.0], [83.013, 183.0], [85.028099, 230.0], [87.007698, 348.0], [87.043999, 180.0], [97.028397, 367.0], [97.064499, 150.0], [99.007797, 215.0], [99.043999, 303.0], [101.023399, 367.0], [107.049103, 220.0], [109.028397, 205.0], [111.007698, 272.0], [111.044098, 228.0], [112.984299, 164.0], [113.023598, 192.0], [113.060097, 150.0], [115.0392, 152.0], [115.9198, 182.0], [116.927597, 257.0], [121.065102, 203.0], [123.0439, 334.0], [125.0233, 149.0], [125.0597, 284.0], [135.044403, 152.0], [137.059494, 228.0], [139.0392, 223.0], [147.080093, 182.0], [149.060104, 189.0], [151.038498, 184.0], [151.075104, 174.0], [153.053894, 178.0], [159.044495, 189.0], [165.055206, 149.0], [177.054306, 145.0], [187.075394, 167.0], [189.094193, 158.0], [221.082901, 154.0], [225.916794, 327.0], [311.16571, 158.0], [343.153992, 150.0], [345.1315, 154.0], [539.213501, 509.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 178.1722 Da; putative annotation: N/A; putative formula: C13H22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_D4:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351336", "EXTRACTSCAN": "29797", "SCANS": "29797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9703000000-7fe0441568cf7ba9f64a"}, "peaks": [[51.534401, 89.0], [55.018101, 108.0], [57.0341, 93.0], [59.013199, 756.0], [59.015598, 133.0], [71.013298, 573.0], [73.028999, 349.0], [79.790497, 107.0], [82.936096, 92.0], [83.013603, 120.0], [83.049698, 197.0], [84.942398, 113.0], [85.029099, 461.0], [87.045303, 123.0], [89.023903, 118.0], [91.832199, 108.0], [97.029297, 112.0], [99.044998, 187.0], [101.024399, 519.0], [101.0606, 188.0], [111.081299, 134.0], [113.024399, 239.0], [115.039902, 109.0], [125.061096, 155.0], [125.097298, 273.0], [133.472504, 127.0], [137.096802, 153.0], [139.076202, 140.0], [141.055496, 124.0], [141.092194, 144.0], [143.108093, 153.0], [151.039993, 284.0], [171.1035, 138.0], [177.167603, 99.0], [187.0979, 356.0], [209.118805, 99.0], [239.785995, 117.0], [301.057495, 112.0], [327.123413, 259.0], [353.871094, 120.0], [355.122986, 144.0], [371.207092, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLE-3-ACETATE (delta mass: 211.0925 Da; putative annotation: N/A; putative formula: C5H9N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0292_3:scan:1900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351337", "EXTRACTSCAN": "29798", "SCANS": "29798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-3d542d7facf9f9339770"}, "peaks": [[130.085999, 999.0], [131.089203, 41.0], [156.065308, 11.0], [167.081406, 183.0], [168.084793, 22.0], [173.091995, 273.0], [193.060806, 17.0], [210.087402, 61.0], [211.090607, 12.0], [299.137512, 18.0], [342.142914, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 40.0322 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N9_neg_1:scan:2815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351338", "EXTRACTSCAN": "29799", "SCANS": "29799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9410010000-19924d48cb55ec048960"}, "peaks": [[57.033699, 83.0], [59.012901, 999.0], [63.961201, 54.0], [71.012703, 82.0], [71.049103, 57.0], [72.992104, 86.0], [73.028603, 61.0], [78.710999, 52.0], [78.958099, 61.0], [79.956299, 140.0], [80.915703, 82.0], [80.964302, 222.0], [82.9599, 100.0], [83.049202, 69.0], [85.028503, 147.0], [85.064598, 61.0], [87.007599, 116.0], [87.044098, 90.0], [96.959099, 181.0], [99.924599, 54.0], [109.065102, 75.0], [111.007401, 71.0], [111.044098, 69.0], [112.9841, 51.0], [115.038803, 60.0], [115.919197, 64.0], [116.927597, 105.0], [121.064796, 54.0], [123.044197, 76.0], [123.080704, 68.0], [125.0233, 62.0], [125.059998, 79.0], [126.9039, 101.0], [135.044098, 65.0], [137.059692, 101.0], [137.096405, 52.0], [139.075607, 63.0], [149.097, 53.0], [153.054703, 68.0], [167.107101, 72.0], [189.091797, 77.0], [191.107605, 55.0], [205.085907, 57.0], [219.664597, 202.0], [221.1194, 58.0], [261.145599, 52.0], [341.214111, 57.0], [471.256195, 74.0], [515.224792, 167.0], [515.293274, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: 1,2-Di-O-sinapoyl-beta-D-glucose (delta mass: 162.0486 Da; putative annotation: N/A; putative formula: C4H11N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.221000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-12-ESIneg_01_30836:scan:2630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351339", "EXTRACTSCAN": "29800", "SCANS": "29800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0260090100-8ada1d3ede648cf2bb79"}, "peaks": [[95.012703, 60.0], [99.008904, 34.0], [99.044502, 41.0], [101.022797, 80.0], [113.024902, 61.0], [131.034195, 40.0], [143.034698, 53.0], [161.043198, 55.0], [164.047806, 222.0], [179.7052, 33.0], [190.028397, 36.0], [190.173294, 40.0], [190.468704, 52.0], [205.050095, 490.0], [205.070694, 93.0], [205.111496, 47.0], [205.308899, 45.0], [208.037094, 57.0], [210.878494, 34.0], [223.059998, 332.0], [223.577393, 44.0], [224.065201, 103.0], [224.615402, 59.0], [265.069305, 66.0], [289.074402, 52.0], [292.094513, 45.0], [317.123596, 37.0], [327.110901, 58.0], [350.093994, 37.0], [386.123901, 66.0], [487.153107, 54.0], [528.107117, 66.0], [528.884583, 38.0], [528.96698, 45.0], [529.15802, 999.0], [529.326782, 35.0], [529.879578, 31.0], [530.164307, 390.0], [530.247314, 57.0], [531.030701, 51.0], [531.160278, 92.0], [531.783691, 49.0], [537.951477, 36.0], [539.513977, 37.0], [547.162781, 57.0], [561.169128, 49.0], [737.231873, 42.0], [752.97937, 37.0], [753.223389, 200.0], [753.3526, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 56.032 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_5a_NEG:scan:1577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351340", "EXTRACTSCAN": "29801", "SCANS": "29801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-5290000000-293c22d7551cc2519d04"}, "peaks": [[57.0336, 18.0], [59.012901, 25.0], [62.963001, 42.0], [71.049202, 19.0], [73.028397, 16.0], [78.958, 999.0], [79.956299, 279.0], [80.964203, 18.0], [83.049103, 14.0], [85.028503, 11.0], [87.0075, 12.0], [93.033501, 33.0], [96.959, 54.0], [96.968399, 19.0], [109.028297, 10.0], [122.954903, 16.0], [123.080704, 15.0], [125.0597, 13.0], [134.984299, 49.0], [135.956299, 15.0], [136.963699, 108.0], [137.096207, 30.0], [149.023804, 11.0], [149.096405, 13.0], [161.095901, 23.0], [162.979706, 17.0], [163.112106, 33.0], [167.070999, 12.0], [181.0867, 14.0], [181.122696, 62.0], [195.011703, 65.0], [196.019501, 203.0], [205.087097, 18.0], [206.993301, 20.0], [207.102097, 23.0], [207.138702, 12.0], [209.028, 29.0], [209.057999, 215.0], [210.035904, 12.0], [223.0439, 20.0], [225.058594, 594.0], [225.111404, 51.0], [225.150101, 12.0], [237.053207, 410.0], [269.0495, 859.0], [269.080505, 139.0], [269.104309, 55.0], [269.139587, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 691.3585 Da; putative annotation: N/A; putative formula: C30H49N11O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "884.394000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:2703", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351341", "EXTRACTSCAN": "29802", "SCANS": "29802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5503000090-5254d084d9a11c1c85e7"}, "peaks": [[61.988098, 85.0], [71.013702, 119.0], [72.8741, 19.0], [72.993103, 97.0], [73.029099, 20.0], [75.008698, 94.0], [85.029602, 108.0], [87.008499, 24.0], [97.748199, 45.0], [99.009003, 42.0], [103.004204, 33.0], [103.037498, 19.0], [113.024597, 330.0], [131.035202, 29.0], [175.024902, 46.0], [193.035904, 142.0], [232.690201, 30.0], [236.722305, 22.0], [284.901093, 24.0], [351.056885, 331.0], [351.321503, 18.0], [371.763611, 22.0], [821.244812, 34.0], [821.398193, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 270.2981 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6083:QExHF_NM_MSC_D7_TriaC_00651:scan:2734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351342", "EXTRACTSCAN": "29803", "SCANS": "29803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910200000-e59f6e09a1fdaedd9e70"}, "peaks": [[150.886505, 22.0], [165.092102, 999.0], [167.071198, 15.0], [174.931107, 18.0], [209.081802, 53.0], [210.167007, 20.0], [232.889603, 50.0], [267.26889, 12.0], [421.226715, 41.0], [435.384399, 147.0], [461.364594, 11.0], [479.374207, 104.0], [479.409302, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 229.0757 Da; putative annotation: N/A; putative formula: C14H7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351343", "EXTRACTSCAN": "29804", "SCANS": "29804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3912000000-94f00e7c1cb6359ba942"}, "peaks": [[59.014099, 275.0], [71.014198, 243.0], [72.993401, 195.0], [73.0299, 57.0], [75.009201, 28.0], [83.014297, 19.0], [85.0299, 137.0], [87.009201, 30.0], [89.024803, 195.0], [101.024803, 191.0], [113.025002, 150.0], [114.949997, 14.0], [116.051102, 685.0], [117.936897, 22.0], [119.035698, 77.0], [128.050598, 57.0], [130.067001, 36.0], [144.959702, 17.0], [156.082504, 32.0], [158.061798, 999.0], [158.939499, 75.0], [159.030899, 24.0], [161.046204, 143.0], [170.062302, 18.0], [172.040802, 92.0], [172.955093, 15.0], [184.077606, 200.0], [185.962006, 16.0], [186.0569, 25.0], [188.951508, 14.0], [210.057007, 119.0], [212.033707, 40.0], [215.973694, 26.0], [216.981598, 45.0], [218.960907, 32.0], [228.066498, 15.0], [246.077606, 81.0], [259.963196, 14.0], [260.972107, 69.0], [261.980011, 45.0], [278.09201, 36.0], [278.981903, 32.0], [305.97049, 51.0], [320.113312, 17.0], [322.082092, 198.0], [340.092712, 304.0], [344.031708, 19.0], [363.039215, 23.0], [372.030304, 35.0], [408.135498, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+/-)-Apomorphinee (delta mass: 17.1457 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MERSRFP_3HRS_E_LIPID_087_NEG_24Mar16_Legolas_Mclass:scan:3917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351344", "EXTRACTSCAN": "29805", "SCANS": "29805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-101d4462cbb4cc724f29"}, "peaks": [[139.118103, 182.0], [146.165802, 83.0], [150.224197, 41.0], [177.073105, 156.0], [201.134094, 491.0], [210.452698, 275.0], [221.269196, 117.0], [223.089096, 999.0], [225.186203, 240.0], [239.2258, 292.0], [243.258194, 196.0], [257.019989, 219.0], [265.232605, 64.0], [266.113403, 98.0], [269.466492, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 208.0011 Da; putative annotation: N/A; putative formula: C9H4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:5222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351345", "EXTRACTSCAN": "29806", "SCANS": "29806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9000000000-1bc4c95b30a7d20461ca"}, "peaks": [[59.013302, 82.0], [59.0135, 86.0], [59.013802, 56.0], [71.012901, 117.0], [71.013199, 274.0], [71.013397, 445.0], [71.013702, 495.0], [71.014, 341.0], [71.014297, 181.0], [71.014603, 56.0], [72.992599, 67.0], [72.992897, 95.0], [72.993202, 83.0], [73.029297, 60.0], [73.029602, 54.0], [79.956299, 164.0], [79.956703, 462.0], [79.957001, 781.0], [79.957298, 964.0], [79.957703, 718.0], [79.958, 409.0], [79.958397, 135.0], [80.964203, 188.0], [80.9645, 500.0], [80.964897, 836.0], [80.965202, 999.0], [80.965599, 727.0], [80.965897, 407.0], [80.966202, 134.0], [83.013901, 53.0], [85.028801, 61.0], [85.029198, 103.0], [85.029602, 125.0], [85.0299, 92.0], [89.0242, 82.0], [89.024597, 89.0], [89.025002, 60.0], [97.029198, 66.0], [97.029602, 75.0], [101.0233, 59.0], [101.023804, 114.0], [101.0242, 167.0], [101.024696, 150.0], [101.0252, 93.0], [113.023804, 81.0], [113.024399, 108.0], [113.025002, 87.0], [206.997299, 57.0], [549.111328, 70.0], [549.117371, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 344.1631 Da; putative annotation: N/A; putative formula: C13H24N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:2914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351346", "EXTRACTSCAN": "29807", "SCANS": "29807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-9610010000-ac05d48449fb255496fc"}, "peaks": [[57.033501, 228.0], [59.012699, 303.0], [69.0336, 131.0], [71.012901, 210.0], [72.992104, 256.0], [73.028503, 999.0], [75.007698, 168.0], [79.956299, 468.0], [80.964203, 832.0], [81.033501, 133.0], [83.049103, 126.0], [85.028503, 210.0], [87.007797, 241.0], [87.044098, 185.0], [95.049103, 155.0], [97.028198, 237.0], [99.007599, 225.0], [99.044197, 189.0], [101.023598, 178.0], [107.049004, 133.0], [109.028503, 146.0], [109.064903, 175.0], [111.0075, 158.0], [111.0439, 170.0], [113.0233, 214.0], [113.059799, 159.0], [115.039101, 130.0], [115.919701, 167.0], [116.927696, 279.0], [119.049301, 130.0], [123.044197, 164.0], [125.023201, 156.0], [137.060303, 158.0], [139.039001, 183.0], [149.059998, 148.0], [151.075302, 156.0], [153.055206, 134.0], [161.060104, 147.0], [163.075607, 167.0], [165.054901, 174.0], [177.091599, 131.0], [189.091705, 136.0], [191.070694, 132.0], [203.106094, 124.0], [205.086395, 147.0], [219.153793, 201.0], [219.180893, 290.0], [341.136993, 128.0], [343.157501, 131.0], [537.174377, 808.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 38:4 (delta mass: 150.0098 Da; putative annotation: N/A; putative formula: C3H6N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.499000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:6752", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351347", "EXTRACTSCAN": "29808", "SCANS": "29808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0179000000-a0783d5b27db8c7e842f"}, "peaks": [[59.012699, 22.0], [78.958, 25.0], [110.984596, 102.0], [167.011307, 69.0], [205.196396, 24.0], [255.2332, 21.0], [259.243286, 110.0], [281.248108, 681.0], [303.232605, 999.0], [329.247803, 32.0], [449.26709, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 185.0691 Da; putative annotation: N/A; putative formula: C8H11NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351348", "EXTRACTSCAN": "29809", "SCANS": "29809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g70-9521000000-8ad6a72edca2129cc8c4"}, "peaks": [[59.012798, 483.0], [61.703999, 136.0], [66.911201, 109.0], [67.421303, 119.0], [70.577698, 120.0], [71.012703, 492.0], [72.992104, 164.0], [73.028397, 434.0], [74.023903, 669.0], [75.007797, 606.0], [81.0336, 206.0], [83.012703, 185.0], [85.028397, 234.0], [86.023804, 138.0], [87.007599, 503.0], [88.039497, 205.0], [89.023399, 519.0], [91.616302, 109.0], [95.220703, 117.0], [99.007698, 138.0], [99.043999, 234.0], [100.0392, 775.0], [101.023102, 379.0], [103.002197, 118.0], [110.023804, 248.0], [112.039299, 204.0], [113.0233, 441.0], [115.002098, 120.0], [118.648399, 105.0], [121.062897, 141.0], [128.034195, 118.0], [129.0186, 145.0], [131.035095, 137.0], [140.0336, 130.0], [154.049393, 165.0], [177.0401, 143.0], [185.904404, 119.0], [186.076706, 154.0], [202.071594, 166.0], [219.259903, 999.0], [221.940201, 129.0], [238.235901, 139.0], [286.963196, 148.0], [292.103394, 190.0], [350.144287, 148.0], [387.118286, 136.0], [396.148895, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONATE (delta mass: 116.0474 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_9b_NEG:scan:261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351349", "EXTRACTSCAN": "29810", "SCANS": "29810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9211000000-b78bda9f1adf53b7419a"}, "peaks": [[59.012798, 203.0], [62.271, 48.0], [64.242897, 45.0], [71.012703, 157.0], [72.991898, 81.0], [73.028503, 68.0], [75.007698, 142.0], [78.958099, 93.0], [80.963898, 79.0], [83.012703, 98.0], [85.028297, 193.0], [87.007599, 999.0], [89.023003, 103.0], [96.959, 266.0], [97.028702, 82.0], [99.007698, 96.0], [99.043503, 51.0], [101.0233, 112.0], [109.028603, 75.0], [113.023201, 161.0], [115.038597, 55.0], [126.903702, 143.0], [127.039001, 54.0], [129.018494, 172.0], [136.075394, 50.0], [143.0336, 63.0], [219.068497, 169.0], [219.094498, 134.0], [265.081604, 55.0], [303.148407, 60.0], [308.926086, 53.0], [309.075195, 66.0], [309.114807, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 239.0289 Da; putative annotation: N/A; putative formula: C7H5N5O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:5239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351350", "EXTRACTSCAN": "29811", "SCANS": "29811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9420000000-2c34d4494358d503b254"}, "peaks": [[45.9916, 43.0], [59.013, 192.0], [60.013699, 43.0], [61.985001, 999.0], [71.010498, 43.0], [72.017097, 25.0], [75.007698, 25.0], [78.916901, 25.0], [87.007004, 25.0], [88.010101, 25.0], [89.0243, 236.0], [90.026901, 68.0], [99.007797, 25.0], [100.007401, 25.0], [101.021797, 25.0], [102.025803, 25.0], [113.026199, 68.0], [114.028, 43.0], [116.921501, 25.0], [119.0326, 112.0], [120.043602, 25.0], [129.025497, 43.0], [130.017197, 25.0], [131.031906, 43.0], [141.013794, 43.0], [142.023605, 25.0], [143.033707, 43.0], [149.033493, 25.0], [159.026398, 43.0], [160.034607, 43.0], [161.042496, 43.0], [162.049896, 43.0], [179.050903, 87.0], [180.056503, 68.0], [221.927994, 25.0], [222.170898, 25.0], [222.355301, 25.0], [222.5439, 25.0], [222.833298, 43.0], [225.210297, 25.0], [225.452896, 43.0], [226.424606, 43.0], [227.065796, 43.0], [227.218307, 25.0], [227.434402, 25.0], [228.892807, 43.0], [229.245895, 25.0], [262.083588, 25.0], [418.079498, 25.0], [418.2146, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 174.1014 Da; putative annotation: N/A; putative formula: C8H10N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp3:scan:467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351351", "EXTRACTSCAN": "29812", "SCANS": "29812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-208a850865d1379b160b"}, "peaks": [[59.012402, 170.0], [71.012299, 105.0], [89.023003, 379.0], [101.023102, 86.0], [109.039497, 14.0], [113.023201, 65.0], [118.049797, 14.0], [119.033798, 85.0], [125.0345, 15.0], [126.018898, 31.0], [127.021896, 22.0], [127.050201, 90.0], [128.034195, 24.0], [131.081604, 26.0], [144.029007, 37.0], [145.033096, 16.0], [145.060898, 999.0], [145.097305, 905.0], [168.026901, 16.0], [173.103806, 55.0], [174.087708, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 228.1003 Da; putative annotation: N/A; putative formula: C12H20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin:scan:1804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351352", "EXTRACTSCAN": "29813", "SCANS": "29813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0n2a-0903020000-8e2fc4f8b04d1e596e60"}, "peaks": [[56.5793, 34.0], [108.0205, 20.0], [109.028603, 41.0], [121.028503, 73.0], [122.0364, 100.0], [123.044197, 39.0], [132.020599, 20.0], [133.028503, 131.0], [134.036499, 85.0], [135.044403, 17.0], [136.015396, 16.0], [137.023193, 22.0], [145.028503, 69.0], [146.035995, 27.0], [147.044296, 72.0], [149.023605, 143.0], [149.059906, 220.0], [150.020905, 13.0], [150.031403, 547.0], [151.039398, 27.0], [161.0233, 21.0], [161.059799, 38.0], [162.031601, 30.0], [164.047302, 98.0], [165.054993, 999.0], [177.055206, 24.0], [179.070602, 102.0], [180.042099, 42.0], [195.065704, 184.0], [217.770401, 32.0], [217.797501, 26.0], [283.097687, 16.0], [313.108887, 14.0], [315.124908, 28.0], [329.139801, 75.0], [330.111694, 24.0], [345.134491, 51.0], [346.142792, 102.0], [347.150085, 138.0], [360.160797, 18.0], [361.127502, 13.0], [361.165894, 638.0], [415.176788, 46.0], [461.197296, 16.0], [463.180389, 14.0], [485.208801, 32.0], [509.218201, 818.0], [513.204712, 21.0], [521.220276, 24.0], [539.200012, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 134.0736 Da; putative annotation: N/A; putative formula: C2H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S08_neg_1:scan:867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351353", "EXTRACTSCAN": "29814", "SCANS": "29814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0092-9660000000-936ce4d80d8e8f01dd63"}, "peaks": [[57.033401, 152.0], [59.012699, 281.0], [60.170799, 112.0], [68.981598, 114.0], [71.012802, 203.0], [72.991997, 350.0], [73.028297, 322.0], [75.007698, 999.0], [75.563599, 106.0], [75.807297, 109.0], [75.812202, 127.0], [78.918098, 132.0], [80.964104, 158.0], [85.028297, 336.0], [87.007896, 198.0], [87.044197, 143.0], [97.028503, 171.0], [97.064697, 177.0], [99.0439, 344.0], [107.048798, 162.0], [111.0438, 173.0], [113.059998, 121.0], [119.049896, 159.0], [123.0438, 317.0], [124.039001, 168.0], [125.060204, 207.0], [135.080002, 137.0], [137.059998, 364.0], [139.038895, 126.0], [141.054794, 196.0], [149.060593, 142.0], [151.075302, 161.0], [164.884995, 115.0], [170.5233, 143.0], [179.070694, 194.0], [193.121597, 141.0], [215.925705, 112.0], [219.140198, 151.0], [223.570007, 166.0], [223.590103, 185.0], [226.669205, 154.0], [242.192703, 116.0], [243.974792, 125.0], [281.105286, 205.0], [299.068512, 262.0], [299.111786, 645.0], [299.149902, 938.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharman-3-carboxylic acid (delta mass: 57.0222 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG12-2_neg:scan:3689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351354", "EXTRACTSCAN": "29815", "SCANS": "29815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0910000000-5b149ac4f0268ba692b9"}, "peaks": [[113.071999, 116.0], [116.053802, 528.0], [122.896797, 60.0], [125.8741, 31.0], [131.046402, 156.0], [141.048904, 65.0], [142.067307, 97.0], [149.910202, 67.0], [156.0811, 999.0], [157.061401, 205.0], [157.073502, 376.0], [158.0952, 34.0], [167.061798, 106.0], [181.078094, 293.0], [183.089996, 37.0], [185.106705, 222.0], [211.0896, 119.0], [242.1185, 42.0], [286.11911, 346.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 133.908 Da; putative annotation: N/A; putative formula: C2HO-1P3S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.953000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351355", "EXTRACTSCAN": "29816", "SCANS": "29816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9620000000-fbeee9c338ca2abe0141"}, "peaks": [[57.0336, 87.0], [59.012798, 311.0], [69.033699, 80.0], [71.012802, 356.0], [72.992104, 295.0], [73.028503, 171.0], [75.007698, 223.0], [81.0336, 96.0], [83.012703, 117.0], [85.028503, 444.0], [87.007797, 999.0], [87.0439, 32.0], [89.0233, 156.0], [93.033302, 48.0], [97.028503, 169.0], [99.0075, 72.0], [99.043999, 87.0], [101.023399, 333.0], [103.002403, 34.0], [105.018204, 72.0], [109.0289, 117.0], [111.007797, 425.0], [111.043999, 105.0], [113.023499, 219.0], [115.002701, 108.0], [115.039001, 71.0], [119.033699, 62.0], [121.028297, 89.0], [125.023399, 93.0], [127.039101, 139.0], [129.018295, 266.0], [131.033997, 43.0], [133.013199, 62.0], [139.039703, 83.0], [143.034302, 93.0], [145.013199, 35.0], [149.044006, 29.0], [153.018799, 34.0], [153.054504, 28.0], [157.049805, 28.0], [159.0289, 64.0], [177.0392, 98.0], [191.055206, 103.0], [201.040207, 33.0], [207.050293, 27.0], [221.111893, 52.0], [263.04071, 46.0], [263.076904, 96.0], [295.0672, 88.0], [295.102692, 801.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 241.0958 Da; putative annotation: N/A; putative formula: C12H19NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_B5_620:scan:204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351356", "EXTRACTSCAN": "29817", "SCANS": "29817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-5911000000-cdfdc4ec330832198b81"}, "peaks": [[51.7812, 45.0], [56.884602, 46.0], [58.491199, 59.0], [59.0131, 572.0], [71.0131, 61.0], [78.443398, 56.0], [89.023903, 208.0], [100.040298, 209.0], [101.0243, 444.0], [101.546204, 57.0], [119.034897, 999.0], [128.259201, 59.0], [138.778, 60.0], [220.082794, 191.0], [255.311203, 65.0], [317.325104, 70.0], [360.13559, 80.0], [399.094788, 80.0], [441.26651, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 115.0223 Da; putative annotation: N/A; putative formula: C3H5N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091900:14494_19NAVY47_BLOOD_16_EDTA_neg_23:scan:150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351357", "EXTRACTSCAN": "29818", "SCANS": "29818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0290000000-75a644c5f4fcfab523f4"}, "peaks": [[51.382099, 18.0], [51.513599, 17.0], [68.049599, 24.0], [70.778999, 20.0], [86.024498, 69.0], [88.039902, 56.0], [114.056099, 162.0], [125.621002, 26.0], [142.980499, 24.0], [143.082596, 32.0], [158.906998, 21.0], [165.006699, 41.0], [170.022797, 89.0], [179.022995, 35.0], [188.140198, 23.0], [214.012405, 58.0], [223.048203, 110.0], [227.043304, 38.0], [241.059692, 999.0], [278.6138, 23.0], [285.049286, 774.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 206.0811 Da; putative annotation: N/A; putative formula: C9H10N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:6745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351358", "EXTRACTSCAN": "29819", "SCANS": "29819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvr-0952000000-bd6e9c61c317f1870429"}, "peaks": [[51.0042, 66.0], [74.562103, 86.0], [77.366798, 73.0], [84.128998, 71.0], [89.211304, 78.0], [94.1903, 77.0], [111.008698, 75.0], [111.596397, 82.0], [112.736397, 88.0], [112.787399, 90.0], [125.0242, 999.0], [135.029694, 446.0], [136.033005, 75.0], [139.003494, 155.0], [149.024399, 135.0], [151.003601, 265.0], [153.240906, 82.0], [166.998703, 289.0], [169.014297, 322.0], [175.003799, 76.0], [175.024597, 87.0], [175.039902, 81.0], [176.028305, 107.0], [177.019104, 433.0], [178.998398, 207.0], [179.035797, 85.0], [181.014297, 261.0], [187.376007, 89.0], [191.034698, 586.0], [193.014603, 77.0], [205.013397, 108.0], [209.867004, 86.0], [217.014297, 372.0], [231.029602, 77.0], [235.024704, 171.0], [254.101593, 102.0], [259.024689, 112.0], [261.004486, 258.0], [275.020203, 143.0], [275.056702, 288.0], [285.040497, 906.0], [286.043488, 191.0], [299.055908, 86.0], [300.999115, 325.0], [303.014893, 110.0], [303.050598, 707.0], [304.054413, 146.0], [363.035095, 178.0], [375.897888, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 73.0166 Da; putative annotation: N/A; putative formula: C2H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_MaleSerumSRM971:scan:804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351359", "EXTRACTSCAN": "29820", "SCANS": "29820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9850000000-c7a8005704d6f804841c"}, "peaks": [[51.758099, 32.0], [59.013599, 296.0], [67.553001, 31.0], [71.013702, 191.0], [72.008904, 127.0], [74.024498, 60.0], [88.040398, 40.0], [89.0243, 657.0], [90.0196, 95.0], [96.959702, 55.0], [101.024399, 255.0], [113.024002, 164.0], [119.034897, 419.0], [129.019608, 43.0], [131.035004, 43.0], [132.030106, 351.0], [143.033997, 43.0], [145.071793, 34.0], [161.045303, 53.0], [179.056396, 142.0], [252.072296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 134.0729 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1280", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351360", "EXTRACTSCAN": "29821", "SCANS": "29821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9610100000-c30dba9a043f8bdacaf6"}, "peaks": [[57.033401, 259.0], [59.012798, 418.0], [71.012703, 112.0], [72.992203, 119.0], [73.028397, 203.0], [75.007698, 143.0], [79.264297, 58.0], [83.049004, 159.0], [85.028503, 176.0], [87.007599, 999.0], [87.043999, 71.0], [89.023201, 111.0], [95.048798, 70.0], [97.028397, 63.0], [97.064796, 359.0], [99.044098, 110.0], [101.023399, 85.0], [109.064796, 98.0], [111.007599, 119.0], [111.044098, 155.0], [111.080101, 65.0], [113.059402, 175.0], [115.039299, 87.0], [123.044403, 69.0], [123.080399, 79.0], [125.0597, 65.0], [127.039101, 212.0], [127.075401, 76.0], [129.054306, 61.0], [139.075104, 120.0], [141.054794, 78.0], [143.070496, 184.0], [145.048904, 69.0], [151.075806, 91.0], [153.054794, 101.0], [155.069794, 67.0], [157.049103, 72.0], [157.085403, 75.0], [160.416397, 58.0], [160.840607, 83.0], [183.064804, 57.0], [185.081207, 87.0], [219.404297, 312.0], [236.332504, 61.0], [295.156891, 65.0], [357.15329, 89.0], [401.089203, 214.0], [401.134186, 94.0], [401.181213, 229.0], [401.230194, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 17.9894 Da; putative annotation: N/A; putative formula: C3H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_G4:scan:678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351361", "EXTRACTSCAN": "29822", "SCANS": "29822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-2891000000-6e808e4988d08a620b4d"}, "peaks": [[59.013302, 112.0], [71.013496, 96.0], [73.029404, 40.0], [80.158401, 29.0], [83.013802, 34.0], [84.351601, 34.0], [85.029297, 41.0], [89.024399, 97.0], [91.804703, 33.0], [101.024498, 54.0], [113.024696, 71.0], [121.0299, 91.0], [125.097198, 58.0], [137.025406, 53.0], [142.609695, 34.0], [153.056595, 148.0], [169.087402, 69.0], [180.042999, 39.0], [181.015305, 77.0], [182.021698, 82.0], [196.038895, 110.0], [197.045395, 804.0], [211.061798, 218.0], [224.032898, 186.0], [239.055603, 999.0], [251.864594, 34.0], [269.069214, 111.0], [297.077911, 79.0], [299.077515, 170.0], [311.031403, 40.0], [323.095886, 70.0], [341.103485, 93.0], [346.477692, 50.0], [350.327209, 40.0], [359.114685, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asn-Leu (delta mass: 115.0314 Da; putative annotation: N/A; putative formula: C2H5N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crt-10062018-3:scan:781", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351362", "EXTRACTSCAN": "29823", "SCANS": "29823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01sm-3985000000-24d3ff40e9b3b71d310a"}, "peaks": [[66.036499, 196.0], [72.009399, 196.0], [72.192802, 196.0], [96.007301, 196.0], [97.438698, 196.0], [98.022102, 392.0], [100.378502, 196.0], [109.625397, 196.0], [113.027298, 392.0], [115.004898, 196.0], [130.089096, 999.0], [131.040695, 196.0], [148.908997, 196.0], [149.026199, 196.0], [157.896698, 196.0], [165.104507, 196.0], [166.089096, 196.0], [166.540604, 196.0], [167.042007, 196.0], [183.095505, 196.0], [193.017899, 196.0], [201.882202, 196.0], [202.0327, 196.0], [203.907104, 196.0], [210.070908, 392.0], [216.098297, 196.0], [217.921997, 196.0], [226.116592, 196.0], [227.104797, 607.0], [227.875595, 196.0], [240.878098, 196.0], [244.127197, 196.0], [247.902298, 196.0], [253.978104, 196.0], [275.045807, 196.0], [291.152802, 196.0], [297.144989, 196.0], [306.108185, 196.0], [313.047913, 196.0], [314.99411, 196.0], [324.116302, 196.0], [325.95639, 196.0], [328.922089, 196.0], [329.162811, 196.0], [341.151306, 607.0], [351.832703, 196.0], [359.026306, 196.0], [359.146698, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 321.9646 Da; putative annotation: N/A; putative formula: C11H14OS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_C18neg:scan:4102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351363", "EXTRACTSCAN": "29824", "SCANS": "29824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vn-3910000000-32cb150b6062448cd6ef"}, "peaks": [[57.033298, 36.0], [59.012501, 240.0], [71.012497, 185.0], [72.991798, 96.0], [73.028099, 33.0], [75.007401, 112.0], [79.956001, 52.0], [85.028099, 281.0], [87.007401, 102.0], [89.022903, 72.0], [93.033203, 39.0], [95.012497, 86.0], [96.9589, 130.0], [97.028198, 36.0], [99.007599, 111.0], [103.002403, 52.0], [113.023201, 375.0], [115.002602, 51.0], [117.017998, 38.0], [123.043999, 51.0], [127.050003, 133.0], [128.034393, 70.0], [134.035904, 84.0], [135.044098, 176.0], [137.023193, 38.0], [145.060806, 999.0], [146.064102, 56.0], [149.059799, 124.0], [151.039001, 33.0], [155.034103, 32.0], [161.023895, 171.0], [165.054993, 55.0], [173.0448, 217.0], [175.024597, 72.0], [177.054993, 37.0], [178.026199, 111.0], [179.034302, 325.0], [180.037399, 34.0], [181.048706, 31.0], [191.055298, 103.0], [193.050003, 947.0], [194.054001, 88.0], [203.0336, 32.0], [205.049698, 35.0], [207.065598, 50.0], [263.104401, 179.0], [273.008301, 229.0], [286.049011, 32.0], [287.023712, 31.0], [335.076813, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 120.0939 Da; putative annotation: N/A; putative formula: C9H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351364", "EXTRACTSCAN": "29825", "SCANS": "29825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9750000000-b8ab53f3b5efbce28dc2"}, "peaks": [[57.033501, 677.0], [59.012798, 735.0], [71.012703, 172.0], [71.049103, 112.0], [73.028503, 428.0], [79.956299, 114.0], [83.049103, 351.0], [85.028297, 211.0], [87.007698, 824.0], [87.044098, 95.0], [96.959099, 170.0], [97.028397, 114.0], [97.064796, 375.0], [99.043999, 181.0], [101.023499, 105.0], [109.064697, 164.0], [111.043999, 184.0], [113.023399, 90.0], [113.059998, 108.0], [121.064598, 144.0], [123.0802, 178.0], [125.059898, 136.0], [127.038803, 147.0], [129.054901, 125.0], [135.080704, 112.0], [137.059998, 103.0], [137.096298, 145.0], [139.075607, 126.0], [149.096207, 117.0], [151.075607, 127.0], [153.091797, 90.0], [155.070602, 117.0], [165.127197, 175.0], [167.106598, 117.0], [171.1017, 181.0], [177.091705, 87.0], [191.1436, 153.0], [197.037399, 343.0], [199.034195, 332.0], [209.117706, 187.0], [209.1539, 172.0], [229.143005, 96.0], [235.133408, 172.0], [239.090607, 92.0], [253.108597, 145.0], [253.144104, 511.0], [279.123688, 109.0], [297.064789, 260.0], [297.097412, 231.0], [297.134613, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 212.0456 Da; putative annotation: N/A; putative formula: C2H4N12O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200427_neg_2:scan:161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351365", "EXTRACTSCAN": "29826", "SCANS": "29826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-6904000000-eab1c0822b486a6a7bd0"}, "peaks": [[78.917099, 530.0], [78.957497, 60.0], [80.915298, 61.0], [85.027702, 182.0], [85.999496, 42.0], [87.007202, 76.0], [88.039001, 120.0], [89.022697, 999.0], [94.923599, 94.0], [96.958397, 372.0], [97.028, 51.0], [101.022697, 368.0], [113.022797, 428.0], [119.033401, 136.0], [125.0233, 72.0], [128.033997, 39.0], [131.033401, 149.0], [135.055298, 82.0], [138.969193, 50.0], [143.033798, 71.0], [145.060699, 66.0], [145.096802, 110.0], [147.055206, 100.0], [149.044296, 102.0], [149.070602, 48.0], [161.044601, 148.0], [163.050003, 50.0], [164.057495, 144.0], [165.065598, 289.0], [167.0811, 106.0], [170.0448, 56.0], [171.075897, 47.0], [179.055603, 261.0], [179.081299, 686.0], [193.070602, 82.0], [219.080093, 128.0], [221.065994, 79.0], [275.078888, 47.0], [297.1091, 86.0], [315.119507, 42.0], [323.100891, 43.0], [331.035187, 41.0], [333.05069, 42.0], [347.141998, 83.0], [355.124207, 408.0], [355.19809, 99.0], [355.237213, 41.0], [391.054596, 474.0], [391.097412, 99.0], [391.136597, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 260.0496 Da; putative annotation: N/A; putative formula: C8H13N4O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:8424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351366", "EXTRACTSCAN": "29827", "SCANS": "29827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-3912000000-06160d9e1a2a0b64b46c"}, "peaks": [[51.2258, 68.0], [52.5826, 77.0], [59.0131, 83.0], [66.587601, 82.0], [68.123299, 92.0], [68.995201, 221.0], [70.066299, 72.0], [70.629204, 78.0], [79.291901, 75.0], [79.638702, 82.0], [91.913597, 99.0], [104.589401, 85.0], [106.670197, 80.0], [108.601997, 81.0], [109.029099, 91.0], [112.852097, 74.0], [112.985603, 999.0], [121.029297, 110.0], [125.024101, 101.0], [141.752899, 80.0], [157.787598, 84.0], [165.055695, 243.0], [169.014206, 425.0], [179.071198, 534.0], [205.087006, 196.0], [205.140503, 89.0], [222.386597, 85.0], [255.037796, 84.0], [300.999298, 105.0], [327.12439, 108.0], [329.140411, 195.0], [346.453705, 94.0], [349.090088, 93.0], [363.106506, 169.0], [417.482788, 89.0], [478.160706, 86.0], [495.661713, 97.0], [536.565186, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 113.9263 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.977000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:5424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351367", "EXTRACTSCAN": "29828", "SCANS": "29828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-3970000000-e0b7047fc239673cc204"}, "peaks": [[53.206001, 67.0], [53.5116, 63.0], [54.6759, 68.0], [56.68, 63.0], [59.8885, 60.0], [60.109699, 72.0], [66.205299, 65.0], [73.334, 66.0], [75.648399, 70.0], [76.776802, 67.0], [83.4142, 64.0], [91.912201, 86.0], [91.914703, 223.0], [100.087898, 67.0], [101.080597, 65.0], [107.0373, 77.0], [108.8619, 73.0], [109.029404, 84.0], [122.060997, 168.0], [128.644699, 82.0], [133.384903, 68.0], [135.706604, 70.0], [136.0961, 68.0], [142.458603, 70.0], [151.039902, 134.0], [153.019501, 195.0], [164.986893, 220.0], [166.050903, 241.0], [192.029999, 109.0], [192.981796, 492.0], [196.976898, 112.0], [206.596603, 88.0], [208.9767, 423.0], [210.040894, 167.0], [221.009399, 80.0], [224.971695, 86.0], [236.971603, 999.0], [237.975204, 116.0], [266.032013, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1H-Indol-5-yl)ethanone (delta mass: 18.0034 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:1986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351368", "EXTRACTSCAN": "29829", "SCANS": "29829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-bb232d249381aff9f296"}, "peaks": [[85.069702, 36.0], [86.070099, 333.0], [112.740303, 41.0], [114.062698, 352.0], [115.042099, 488.0], [116.043602, 999.0], [132.071396, 33.0], [158.048599, 49.0], [158.0569, 183.0], [176.063202, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Quinolinone, 3-bromo-8-methoxy-2-methyl- (delta mass: 129.0524 Da; putative annotation: N/A; putative formula: C4H7N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-rf:scan:777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351369", "EXTRACTSCAN": "29830", "SCANS": "29830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9437000000-9163ec614dc61b9bc679"}, "peaks": [[38.998901, 58.0], [59.0131, 58.0], [61.985199, 58.0], [78.913696, 780.0], [80.913803, 999.0], [96.955498, 233.0], [118.988197, 116.0], [140.984299, 58.0], [146.055298, 50.0], [153.013397, 58.0], [163.032806, 50.0], [165.893005, 50.0], [167.029999, 50.0], [173.062897, 58.0], [174.021896, 50.0], [175.052399, 50.0], [178.836105, 50.0], [179.031601, 58.0], [180.973801, 58.0], [182.819901, 116.0], [184.805298, 58.0], [185.059494, 50.0], [187.122406, 50.0], [188.9841, 50.0], [191.045395, 50.0], [225.996002, 116.0], [248.957199, 58.0], [251.128403, 58.0], [277.047211, 58.0], [293.062195, 58.0], [297.127808, 116.0], [297.24649, 116.0], [299.260986, 175.0], [311.166107, 175.0], [313.227203, 116.0], [315.120392, 58.0], [329.042206, 50.0], [330.980011, 601.0], [333.195404, 58.0], [335.08609, 116.0], [339.173615, 58.0], [348.962189, 50.0], [349.358795, 50.0], [351.099915, 58.0], [351.252594, 50.0], [353.027496, 50.0], [353.817505, 50.0], [393.153992, 116.0], [395.18811, 116.0], [395.386414, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of fluvastatin - 30.0 eV (delta mass: 64.6653 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.843000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G3_3-:scan:12842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351370", "EXTRACTSCAN": "29831", "SCANS": "29831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1100900000-06a30957a842621042ae"}, "peaks": [[59.383499, 67.0], [73.284798, 69.0], [82.751297, 65.0], [86.543297, 75.0], [135.569305, 78.0], [135.584396, 67.0], [146.770294, 72.0], [410.173309, 73.0], [412.827789, 999.0], [413.827698, 229.0], [456.834412, 228.0], [474.839294, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 722.4277 Da; putative annotation: N/A; putative formula: C42H58N8O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.484000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-3_NEG:scan:3442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351371", "EXTRACTSCAN": "29832", "SCANS": "29832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fi0-4491000000-dbd4a785b2120ac72209"}, "peaks": [[59.010399, 30.0], [59.014099, 239.0], [71.009003, 22.0], [71.014099, 892.0], [73.0299, 85.0], [78.808998, 22.0], [83.014, 24.0], [85.030098, 47.0], [87.009003, 72.0], [89.024696, 259.0], [96.466698, 24.0], [97.0299, 39.0], [99.009399, 31.0], [101.024696, 249.0], [109.066498, 79.0], [113.024696, 164.0], [119.035896, 84.0], [125.025299, 89.0], [125.098, 26.0], [131.035706, 26.0], [139.077194, 28.0], [143.036102, 77.0], [155.107605, 24.0], [161.046097, 65.0], [163.113098, 93.0], [171.103195, 510.0], [179.056793, 77.0], [181.1241, 66.0], [185.118698, 62.0], [199.134506, 37.0], [201.114105, 720.0], [207.103302, 347.0], [215.130096, 67.0], [221.067993, 67.0], [225.085693, 41.0], [225.114105, 894.0], [235.084106, 98.0], [243.124207, 122.0], [253.094101, 62.0], [263.079712, 25.0], [277.178314, 27.0], [277.218201, 999.0], [379.126587, 45.0], [397.135895, 361.0], [415.146698, 150.0], [439.148712, 39.0], [605.248291, 63.0], [623.258484, 179.0], [883.470276, 104.0], [901.485413, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 15,16-Dimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2(19),3,5,14,16-hexaene-3,9,17-triol (delta mass: 146.0433 Da; putative annotation: N/A; putative formula: C5H11N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:8455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351372", "EXTRACTSCAN": "29833", "SCANS": "29833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0229110000-9987ff088313274a1051"}, "peaks": [[98.0252, 18.0], [109.043404, 19.0], [127.049896, 162.0], [164.068893, 132.0], [166.085602, 70.0], [167.088501, 23.0], [183.118195, 49.0], [199.070999, 38.0], [204.011597, 58.0], [209.094498, 72.0], [210.074905, 52.0], [256.092804, 43.0], [270.14801, 22.0], [277.15451, 82.0], [295.148407, 154.0], [313.148895, 103.0], [313.16629, 119.0], [315.198608, 80.0], [317.094788, 200.0], [327.138794, 146.0], [339.162292, 50.0], [345.081696, 150.0], [357.14801, 999.0], [368.104706, 17.0], [375.139191, 35.0], [375.166504, 70.0], [389.122009, 160.0], [457.174103, 77.0], [485.199585, 376.0], [503.19751, 30.0], [503.213287, 303.0], [503.243713, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 129.036 Da; putative annotation: N/A; putative formula: C4H7N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_SH4_1:scan:627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351373", "EXTRACTSCAN": "29834", "SCANS": "29834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9843000000-8985d9562cfad39b2ce4"}, "peaks": [[71.681602, 10.0], [74.0233, 25.0], [78.957397, 181.0], [86.023598, 15.0], [96.958397, 999.0], [111.018402, 143.0], [112.021599, 14.0], [128.034302, 165.0], [143.044495, 221.0], [146.044205, 27.0], [153.065903, 17.0], [158.924606, 266.0], [160.005798, 100.0], [167.044907, 17.0], [177.032593, 43.0], [179.044907, 78.0], [185.054901, 16.0], [192.989807, 13.0], [197.055603, 24.0], [210.089005, 92.0], [254.077301, 175.0], [272.087494, 177.0], [272.957489, 66.0], [273.090515, 12.0], [288.066406, 49.0], [290.967804, 18.0], [305.020203, 26.0], [306.078308, 314.0], [307.081604, 20.0], [323.029999, 14.0], [328.060699, 13.0], [346.053986, 12.0], [384.984894, 44.0], [385.990906, 12.0], [402.997009, 49.0], [403.996704, 17.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 204.1719 Da; putative annotation: N/A; putative formula: C7H20N6O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P6_A2_281:scan:1629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351374", "EXTRACTSCAN": "29835", "SCANS": "29835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tl-9402000000-300d03b8961607d6b810"}, "peaks": [[55.0182, 88.0], [56.637798, 16.0], [57.031399, 13.0], [57.033798, 123.0], [58.005299, 28.0], [58.1991, 12.0], [59.010101, 21.0], [59.0131, 476.0], [65.373398, 13.0], [69.033897, 33.0], [71.013199, 302.0], [72.9925, 53.0], [73.028801, 144.0], [76.666702, 13.0], [79.464302, 14.0], [83.013298, 169.0], [85.028999, 657.0], [85.034203, 24.0], [89.024002, 183.0], [91.039703, 661.0], [91.045403, 30.0], [95.013496, 150.0], [97.029297, 80.0], [97.597603, 15.0], [99.008202, 31.0], [101.024101, 255.0], [102.361603, 15.0], [113.024399, 936.0], [113.0326, 26.0], [121.2677, 15.0], [124.016197, 77.0], [125.024399, 50.0], [129.128693, 25.0], [133.050201, 41.0], [133.402802, 16.0], [142.115799, 15.0], [143.034897, 64.0], [152.954193, 16.0], [159.029099, 15.0], [161.045105, 40.0], [175.060593, 38.0], [187.061905, 18.0], [192.666397, 14.0], [223.310699, 16.0], [237.149399, 19.0], [273.17099, 36.0], [285.832001, 18.0], [291.181, 221.0], [316.958313, 17.0], [365.217712, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 58.0294 Da; putative annotation: N/A; putative formula: H2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:3371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351375", "EXTRACTSCAN": "29836", "SCANS": "29836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001m-9300000000-451dcfe884f1e7842322"}, "peaks": [[41.000198, 607.0], [41.995201, 266.0], [53.037899, 76.0], [57.028198, 89.0], [59.012901, 89.0], [61.9893, 89.0], [69.031403, 266.0], [70.026299, 443.0], [71.0438, 76.0], [78.028297, 76.0], [81.018402, 76.0], [83.047401, 443.0], [84.042999, 999.0], [84.971901, 76.0], [90.022102, 76.0], [95.752296, 76.0], [96.045403, 177.0], [97.017502, 177.0], [97.254402, 76.0], [98.055702, 731.0], [99.7062, 76.0], [101.254402, 76.0], [107.029404, 177.0], [110.033699, 76.0], [111.031097, 76.0], [112.040398, 177.0], [113.003403, 76.0], [114.044098, 89.0], [122.050301, 76.0], [123.011803, 76.0], [124.033302, 177.0], [125.043297, 177.0], [126.748001, 76.0], [139.001801, 76.0], [139.635498, 76.0], [140.070908, 354.0], [143.279297, 76.0], [157.0728, 76.0], [166.033905, 76.0], [184.0625, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Coelonin (delta mass: 265.9239 Da; putative annotation: N/A; putative formula: C3H8O6P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.011000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE45_505:scan:7435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351376", "EXTRACTSCAN": "29837", "SCANS": "29837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-0190400000-1d606a2078e90d8f2fc0"}, "peaks": [[56.552101, 14.0], [57.034302, 18.0], [78.985703, 29.0], [91.618401, 13.0], [102.957397, 32.0], [153.929306, 13.0], [169.066193, 15.0], [169.479996, 18.0], [195.082596, 42.0], [197.061005, 161.0], [211.076904, 42.0], [213.055298, 71.0], [215.035797, 16.0], [224.048294, 34.0], [226.042801, 17.0], [226.063599, 700.0], [226.683105, 16.0], [238.064804, 64.0], [239.071396, 520.0], [239.095306, 27.0], [240.080002, 61.0], [241.087006, 115.0], [255.067902, 31.0], [258.053497, 349.0], [261.02359, 63.0], [271.008392, 23.0], [272.070892, 19.0], [304.043701, 30.0], [305.048187, 73.0], [361.036804, 57.0], [403.002197, 16.0], [403.047302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ371659 2-Naphthoxyacetic acid|beta-Naphthoxyacetic acid|(2-Naphthyloxy)acetic acid (delta mass: 108.0638 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:15057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351377", "EXTRACTSCAN": "29838", "SCANS": "29838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-2920000000-b23041bb96e986e7338c"}, "peaks": [[59.012901, 242.0], [63.3508, 22.0], [71.012901, 123.0], [85.028603, 33.0], [86.002899, 21.0], [89.023598, 95.0], [99.007896, 417.0], [101.023499, 111.0], [101.059898, 999.0], [106.726898, 19.0], [113.023598, 238.0], [115.0756, 994.0], [117.901001, 20.0], [119.033997, 29.0], [125.024101, 25.0], [125.059998, 58.0], [135.118607, 22.0], [137.096298, 29.0], [139.112503, 23.0], [143.070694, 239.0], [151.111893, 20.0], [152.083603, 72.0], [161.044998, 55.0], [161.096497, 58.0], [162.104797, 40.0], [163.112396, 24.0], [167.106903, 29.0], [171.102203, 36.0], [173.081604, 33.0], [179.107407, 118.0], [183.138596, 43.0], [185.118301, 28.0], [190.098999, 23.0], [194.780594, 20.0], [203.091797, 39.0], [208.110306, 101.0], [209.118301, 20.0], [209.154495, 234.0], [219.1754, 29.0], [222.172699, 22.0], [223.133804, 29.0], [240.174301, 23.0], [247.170197, 50.0], [247.205307, 23.0], [265.181213, 72.0], [279.62439, 26.0], [291.196991, 163.0], [301.737488, 20.0], [309.171814, 105.0], [309.207489, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 224.1051 Da; putative annotation: N/A; putative formula: C7H13N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:3640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351378", "EXTRACTSCAN": "29839", "SCANS": "29839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6902100000-d25cc8cc22bd896b62b5"}, "peaks": [[51.769402, 29.0], [53.730598, 28.0], [55.829498, 32.0], [57.033298, 48.0], [59.012501, 225.0], [71.012299, 183.0], [72.991699, 99.0], [75.007202, 153.0], [85.028, 240.0], [86.428802, 40.0], [87.007301, 111.0], [89.022903, 72.0], [91.806503, 49.0], [93.033203, 50.0], [95.0121, 55.0], [99.007103, 72.0], [99.763496, 38.0], [113.023102, 262.0], [135.043701, 81.0], [144.056198, 37.0], [146.250702, 38.0], [161.023407, 999.0], [162.026794, 147.0], [163.028397, 129.0], [167.020096, 146.0], [179.033203, 50.0], [179.106903, 90.0], [200.624603, 37.0], [205.240906, 38.0], [207.726898, 42.0], [241.108505, 96.0], [335.076599, 302.0], [337.082703, 213.0], [377.748199, 45.0], [417.034485, 96.0], [417.138306, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 140.0861 Da; putative annotation: N/A; putative formula: C7H13N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096847_n:scan:879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351379", "EXTRACTSCAN": "29840", "SCANS": "29840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9216000000-00037897071d9b0e888a"}, "peaks": [[57.0331, 237.0], [59.012501, 999.0], [62.433998, 61.0], [71.012398, 156.0], [71.963303, 80.0], [73.028099, 87.0], [87.007599, 87.0], [89.022903, 137.0], [99.0438, 187.0], [101.023201, 215.0], [125.023598, 94.0], [134.266693, 90.0], [157.085495, 86.0], [269.018402, 167.0], [277.128601, 146.0], [301.639801, 89.0], [337.151306, 808.0], [339.738586, 80.0], [345.135315, 87.0], [379.162811, 378.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 142.0632 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F3_neg_2:scan:309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351380", "EXTRACTSCAN": "29841", "SCANS": "29841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9534000000-b567f782f779be00fa41"}, "peaks": [[57.033699, 135.0], [58.028702, 82.0], [59.012901, 280.0], [69.033699, 97.0], [71.012802, 200.0], [72.991997, 256.0], [73.028503, 433.0], [75.007698, 312.0], [81.0336, 176.0], [83.012901, 131.0], [85.028397, 374.0], [86.023697, 104.0], [87.007698, 795.0], [89.0233, 253.0], [96.959, 119.0], [97.028603, 195.0], [99.007797, 112.0], [99.044296, 164.0], [100.987602, 89.0], [101.023003, 412.0], [107.048798, 83.0], [108.044296, 81.0], [109.028702, 97.0], [112.0392, 137.0], [113.023598, 167.0], [115.039101, 151.0], [123.043999, 99.0], [124.039803, 96.0], [125.023499, 94.0], [127.039703, 111.0], [129.018494, 204.0], [136.040405, 84.0], [139.038605, 92.0], [141.054993, 99.0], [143.0345, 191.0], [145.013504, 124.0], [159.029297, 80.0], [192.065308, 118.0], [192.104202, 89.0], [217.098694, 96.0], [220.115799, 477.0], [235.108398, 117.0], [249.096298, 111.0], [261.086212, 117.0], [265.091614, 247.0], [279.098297, 255.0], [279.133209, 158.0], [305.118195, 177.0], [323.091187, 792.0], [323.131287, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 1421.7407 Da; putative annotation: N/A; putative formula: C76H95N17O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1762.850000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A3_RA3_01_2965:scan:289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351381", "EXTRACTSCAN": "29842", "SCANS": "29842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1910010082-a430dfa40b2f80675a03"}, "peaks": [[71.014603, 35.0], [83.017097, 24.0], [85.030296, 58.0], [87.010597, 21.0], [89.025902, 78.0], [97.030403, 17.0], [99.006897, 27.0], [101.024498, 211.0], [111.0467, 22.0], [113.0242, 202.0], [119.034599, 146.0], [125.025703, 78.0], [127.039703, 336.0], [128.042206, 20.0], [141.019699, 14.0], [141.055603, 17.0], [143.035995, 108.0], [149.043198, 26.0], [159.030197, 47.0], [159.065598, 20.0], [161.044296, 408.0], [162.051102, 37.0], [169.052704, 19.0], [179.055298, 142.0], [221.068497, 66.0], [222.070297, 17.0], [233.065704, 20.0], [245.063095, 46.0], [246.069107, 14.0], [263.07901, 83.0], [323.100098, 95.0], [324.105103, 16.0], [373.240204, 28.0], [531.301208, 20.0], [533.309204, 148.0], [534.318481, 45.0], [693.358826, 19.0], [695.359985, 112.0], [696.370789, 19.0], [855.401672, 149.0], [856.408081, 61.0], [857.418213, 999.0], [858.421814, 423.0], [859.428223, 105.0], [860.42688, 22.0], [901.415283, 37.0], [902.414917, 15.0], [903.424622, 357.0], [904.432617, 147.0], [905.439575, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 322.1279 Da; putative annotation: N/A; putative formula: C15H30O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep3:scan:287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351382", "EXTRACTSCAN": "29843", "SCANS": "29843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9422030000-e922433fb435637d01f9"}, "peaks": [[52.530701, 119.0], [52.917, 105.0], [54.920101, 110.0], [59.013, 339.0], [59.4077, 108.0], [61.8983, 109.0], [70.355598, 123.0], [71.0131, 315.0], [73.028603, 158.0], [75.007896, 129.0], [76.353996, 114.0], [78.958298, 252.0], [80.587097, 110.0], [85.0289, 267.0], [87.008102, 126.0], [89.023804, 247.0], [95.661797, 107.0], [96.258698, 101.0], [96.959503, 287.0], [97.028801, 138.0], [100.818901, 121.0], [101.023499, 265.0], [113.023598, 548.0], [132.356094, 126.0], [132.861893, 107.0], [137.330093, 105.0], [148.980896, 137.0], [157.428604, 127.0], [203.072998, 132.0], [206.778, 111.0], [218.598907, 419.0], [229.207703, 104.0], [230.1026, 121.0], [303.367493, 673.0], [339.128906, 125.0], [355.649414, 132.0], [515.095825, 211.0], [515.157471, 999.0], [515.196228, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 74.0013 Da; putative annotation: N/A; putative formula: C3H-2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:10135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351383", "EXTRACTSCAN": "29844", "SCANS": "29844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-9711000000-f24d0122c28387394099"}, "peaks": [[55.567699, 80.0], [57.291401, 83.0], [59.013302, 999.0], [60.9398, 76.0], [61.247898, 100.0], [62.738701, 89.0], [71.013496, 328.0], [72.426102, 94.0], [73.029198, 132.0], [73.192299, 86.0], [73.252899, 101.0], [73.851402, 87.0], [74.691597, 83.0], [81.857498, 88.0], [85.029099, 95.0], [85.519997, 90.0], [85.6465, 84.0], [85.8619, 80.0], [88.584702, 90.0], [89.0243, 547.0], [101.024498, 625.0], [102.366402, 102.0], [103.040199, 413.0], [104.577904, 111.0], [113.024803, 155.0], [119.035202, 255.0], [122.310303, 101.0], [125.024696, 171.0], [130.684906, 103.0], [132.308594, 92.0], [152.825394, 106.0], [157.469498, 94.0], [167.390793, 104.0], [169.014297, 248.0], [215.198807, 93.0], [248.115295, 97.0], [250.5009, 98.0], [290.164093, 107.0], [311.129211, 156.0], [320.268402, 125.0], [331.911194, 104.0], [441.862488, 107.0], [475.198303, 131.0], [513.490723, 111.0], [541.016479, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 420.1065 Da; putative annotation: N/A; putative formula: C21H24O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_7:scan:2087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351384", "EXTRACTSCAN": "29845", "SCANS": "29845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0610-9610000000-52531a070bd3c04cf003"}, "peaks": [[57.033699, 248.0], [59.012798, 991.0], [69.033302, 171.0], [71.012802, 504.0], [72.992302, 260.0], [73.028503, 758.0], [75.007698, 326.0], [78.958, 210.0], [79.956398, 436.0], [80.964302, 999.0], [81.0336, 213.0], [85.028297, 348.0], [87.007698, 502.0], [87.044098, 236.0], [89.023499, 902.0], [94.979797, 222.0], [97.028297, 378.0], [97.064499, 187.0], [99.007698, 316.0], [99.044098, 347.0], [101.023399, 349.0], [107.049301, 214.0], [109.028198, 246.0], [109.065201, 241.0], [111.0075, 176.0], [111.044197, 382.0], [113.023399, 260.0], [116.927597, 407.0], [123.044502, 295.0], [125.023804, 278.0], [131.034393, 171.0], [135.044601, 251.0], [137.060303, 296.0], [139.039093, 290.0], [141.055099, 177.0], [149.060196, 261.0], [151.039001, 295.0], [153.053604, 184.0], [161.059601, 195.0], [163.039001, 249.0], [163.076706, 187.0], [165.055298, 292.0], [169.0495, 205.0], [175.076294, 220.0], [189.089294, 184.0], [201.091904, 203.0], [217.086304, 195.0], [221.143204, 613.0], [269.120789, 172.0], [569.180176, 693.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 43.0312 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_3:scan:978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351385", "EXTRACTSCAN": "29846", "SCANS": "29846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0032-8941000000-6d70ecafa33f8e3b6743"}, "peaks": [[58.028301, 89.0], [64.950897, 33.0], [78.957497, 532.0], [80.961998, 31.0], [87.923698, 44.0], [96.007401, 70.0], [96.958397, 251.0], [96.967796, 999.0], [98.022797, 32.0], [98.953903, 23.0], [98.972099, 53.0], [103.918602, 62.0], [104.926102, 27.0], [111.018303, 61.0], [115.0019, 115.0], [123.944901, 38.0], [124.0056, 357.0], [126.902901, 33.0], [131.080505, 29.0], [132.028305, 26.0], [133.012405, 672.0], [138.978302, 23.0], [139.982803, 33.0], [140.009598, 39.0], [145.096298, 70.0], [146.044006, 50.0], [149.960495, 52.0], [149.984406, 37.0], [154.994995, 30.0], [158.923599, 46.0], [166.015793, 46.0], [173.103302, 39.0], [173.964401, 27.0], [181.096497, 145.0], [181.964401, 25.0], [181.993301, 271.0], [199.106598, 38.0], [200.985794, 32.0], [224.031204, 146.0], [225.086304, 710.0], [242.077393, 46.0], [258.018097, 21.0], [259.013489, 84.0], [271.982605, 25.0], [272.13501, 28.0], [284.123108, 141.0], [285.118103, 93.0], [301.998291, 30.0], [302.133911, 274.0], [302.17041, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4'-O-.beta.-D-Glucosyl-5-O-methylvisamminol (delta mass: 86.0374 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096944_n:scan:836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351386", "EXTRACTSCAN": "29847", "SCANS": "29847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-6119120000-d9f2863f1cf383f357d4"}, "peaks": [[51.012699, 90.0], [54.303902, 80.0], [54.8629, 101.0], [59.012299, 391.0], [66.801697, 103.0], [71.012199, 306.0], [85.028297, 177.0], [89.023003, 180.0], [94.825401, 122.0], [101.0233, 186.0], [120.459297, 122.0], [207.636597, 122.0], [264.637604, 144.0], [311.093201, 213.0], [312.098114, 129.0], [326.115204, 251.0], [331.134888, 124.0], [353.291687, 133.0], [357.135193, 999.0], [375.144012, 222.0], [411.318604, 147.0], [430.91391, 134.0], [474.273285, 122.0], [537.200928, 554.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351387", "EXTRACTSCAN": "29848", "SCANS": "29848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9660000000-b14b4ae278e2b0f47998"}, "peaks": [[57.0336, 108.0], [59.012798, 417.0], [64.474403, 51.0], [69.033798, 99.0], [71.012901, 192.0], [71.049202, 51.0], [72.992104, 197.0], [73.028397, 318.0], [75.007797, 604.0], [79.696899, 52.0], [83.049004, 76.0], [85.028503, 201.0], [87.007896, 134.0], [87.044197, 92.0], [89.023499, 87.0], [97.028801, 87.0], [97.064697, 67.0], [99.044403, 119.0], [101.023499, 85.0], [101.534897, 53.0], [109.0289, 70.0], [109.065201, 160.0], [111.044403, 383.0], [113.023399, 88.0], [113.059898, 109.0], [115.039398, 107.0], [123.0448, 115.0], [125.059799, 116.0], [129.054993, 112.0], [131.0345, 56.0], [135.910599, 55.0], [138.278397, 51.0], [141.055298, 50.0], [145.049393, 65.0], [148.431396, 60.0], [153.054703, 52.0], [167.107407, 143.0], [169.086304, 60.0], [185.081207, 86.0], [203.0858, 52.0], [218.916, 111.0], [218.942398, 360.0], [229.071396, 106.0], [229.108307, 171.0], [247.082199, 416.0], [247.117905, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 676.481 Da; putative annotation: N/A; putative formula: C42H64N2O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.526000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351388", "EXTRACTSCAN": "29849", "SCANS": "29849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9600000010-388312db7c7bae244303"}, "peaks": [[71.012497, 528.0], [71.048599, 127.0], [73.027901, 999.0], [75.007202, 185.0], [78.419296, 101.0], [83.012299, 365.0], [83.048599, 98.0], [85.028099, 154.0], [87.043701, 147.0], [89.022697, 111.0], [97.028099, 161.0], [97.0644, 654.0], [98.067703, 135.0], [99.0438, 89.0], [99.811798, 87.0], [101.023003, 890.0], [113.023499, 240.0], [125.023201, 105.0], [128.070297, 227.0], [131.033203, 98.0], [139.075104, 162.0], [149.043793, 176.0], [161.0439, 138.0], [167.057205, 426.0], [168.065308, 302.0], [169.070496, 110.0], [176.440308, 91.0], [211.297501, 125.0], [237.184601, 163.0], [362.575714, 107.0], [422.058014, 91.0], [785.187683, 99.0], [837.52179, 622.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 710.4236 Da; putative annotation: N/A; putative formula: C51H54N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "889.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_23:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351389", "EXTRACTSCAN": "29850", "SCANS": "29850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9603016100-ae4607c510355160eb99"}, "peaks": [[59.012402, 173.0], [62.881802, 111.0], [71.012299, 173.0], [71.8228, 117.0], [72.218697, 99.0], [77.414902, 124.0], [85.027901, 121.0], [89.022797, 360.0], [93.908096, 111.0], [98.292702, 118.0], [101.023201, 300.0], [112.9842, 255.0], [113.022903, 154.0], [119.033501, 295.0], [179.055496, 164.0], [258.782715, 111.0], [328.181488, 121.0], [343.715698, 131.0], [359.322388, 122.0], [364.865204, 112.0], [396.196014, 122.0], [501.358002, 132.0], [523.372681, 135.0], [681.418274, 999.0], [694.122314, 130.0], [755.197876, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 181.9808 Da; putative annotation: N/A; putative formula: C5H11O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:8824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351390", "EXTRACTSCAN": "29851", "SCANS": "29851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-3859210000-69b43ddc19a9e7beb2c2"}, "peaks": [[52.577301, 71.0], [70.875702, 86.0], [83.049797, 275.0], [87.578796, 87.0], [89.0242, 94.0], [96.668503, 117.0], [112.985703, 466.0], [121.029503, 243.0], [124.320702, 95.0], [125.063599, 108.0], [148.336899, 100.0], [156.728897, 105.0], [169.014694, 140.0], [171.019394, 126.0], [183.029495, 214.0], [189.091904, 467.0], [203.098404, 92.0], [203.143097, 108.0], [205.086395, 148.0], [206.743896, 104.0], [227.035294, 276.0], [227.069199, 222.0], [231.030197, 132.0], [275.020111, 248.0], [279.7099, 95.0], [311.128204, 638.0], [312.132385, 251.0], [313.056488, 92.0], [333.110901, 999.0], [334.114594, 163.0], [401.097595, 276.0], [402.100189, 125.0], [412.18631, 99.0], [461.181, 123.0], [530.68158, 131.0], [588.947021, 112.0], [631.619629, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 60.0273 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL32_M10_S3_W1:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351391", "EXTRACTSCAN": "29852", "SCANS": "29852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-7f30600bb8d3fb9052e5"}, "peaks": [[59.0149, 125.0], [71.050797, 298.0], [89.024399, 77.0], [101.0233, 273.0], [115.042, 58.0], [117.055496, 999.0], [121.028297, 90.0], [125.020599, 228.0], [133.049896, 31.0], [149.026993, 66.0], [185.048401, 296.0], [190.053406, 112.0], [191.056595, 225.0], [295.167603, 47.0], [355.245789, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 221.1799 Da; putative annotation: N/A; putative formula: C14H23NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:4067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351392", "EXTRACTSCAN": "29853", "SCANS": "29853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9700000000-fdfb7233cf81c7259f2f"}, "peaks": [[44.997501, 109.0], [45.998501, 12.0], [57.0308, 20.0], [59.012199, 289.0], [60.015099, 52.0], [61.986301, 706.0], [71.010803, 163.0], [72.013802, 61.0], [72.990303, 21.0], [83.010201, 12.0], [85.027496, 363.0], [86.030899, 138.0], [87.005997, 61.0], [88.011703, 16.0], [89.021896, 796.0], [90.025902, 255.0], [97.030998, 12.0], [99.005302, 16.0], [100.009102, 16.0], [101.022102, 147.0], [102.0261, 46.0], [113.023598, 999.0], [114.025398, 533.0], [119.032997, 218.0], [120.037804, 87.0], [131.030701, 42.0], [132.038101, 35.0], [143.032394, 33.0], [144.037598, 21.0], [149.044205, 30.0], [150.046097, 16.0], [159.028595, 50.0], [160.035004, 20.0], [161.044693, 41.0], [162.043198, 46.0], [179.057007, 176.0], [180.058899, 198.0], [325.207001, 20.0], [340.336914, 12.0], [400.226288, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 676.3476 Da; putative annotation: N/A; putative formula: C38H60O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351393", "EXTRACTSCAN": "29854", "SCANS": "29854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-2900300000-42e030ded6bbb6a7a4ed"}, "peaks": [[59.013, 48.0], [71.013199, 70.0], [72.992203, 10.0], [75.008102, 40.0], [85.028999, 212.0], [87.008301, 29.0], [92.085403, 28.0], [95.013397, 72.0], [99.008499, 70.0], [103.003403, 34.0], [113.024399, 448.0], [115.003601, 12.0], [117.019302, 32.0], [121.065804, 999.0], [122.069298, 62.0], [127.076401, 59.0], [129.018997, 28.0], [175.024597, 119.0], [249.149597, 120.0], [425.181793, 557.0], [426.184692, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-Oxobenzo[cd]indol-1(2H)-yl)acetic acid (delta mass: 24.9686 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:7429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351394", "EXTRACTSCAN": "29855", "SCANS": "29855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-0e666e10a949ac5802cf"}, "peaks": [[91.913696, 12.0], [117.034698, 13.0], [119.050102, 17.0], [135.045105, 29.0], [136.076797, 23.0], [137.0242, 19.0], [145.029495, 46.0], [163.039993, 61.0], [165.019302, 49.0], [179.035004, 13.0], [180.066299, 39.0], [189.019196, 11.0], [207.0298, 999.0], [208.033203, 130.0], [208.061096, 11.0], [251.019501, 66.0], [251.057297, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 124.017 Da; putative annotation: N/A; putative formula: C7N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086631:20190730_ZURICH_NEG_AR01_wk40:scan:744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351395", "EXTRACTSCAN": "29856", "SCANS": "29856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7950000000-1bc3f23a532fa3520d04"}, "peaks": [[57.0341, 114.0], [59.013401, 236.0], [71.013603, 232.0], [72.992996, 211.0], [73.029297, 128.0], [74.006897, 100.0], [75.008598, 157.0], [79.957298, 712.0], [80.965103, 183.0], [85.029503, 156.0], [87.008598, 235.0], [89.024498, 101.0], [95.050697, 89.0], [96.960297, 145.0], [99.045403, 126.0], [101.024696, 289.0], [109.0299, 86.0], [111.020401, 133.0], [113.024597, 235.0], [115.040298, 96.0], [123.045502, 130.0], [125.025101, 193.0], [125.061203, 103.0], [127.040497, 129.0], [131.0354, 105.0], [135.045197, 107.0], [137.072403, 129.0], [137.097305, 96.0], [139.040604, 174.0], [141.019699, 93.0], [143.035797, 226.0], [151.040207, 86.0], [153.056107, 159.0], [161.046402, 95.0], [163.077194, 148.0], [165.067398, 175.0], [179.046906, 142.0], [181.087097, 91.0], [183.012405, 128.0], [185.012604, 171.0], [189.059204, 92.0], [197.046097, 92.0], [207.033295, 243.0], [207.087601, 115.0], [229.017593, 138.0], [243.035095, 192.0], [243.070007, 154.0], [251.078003, 120.0], [287.055908, 999.0], [287.08429, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 41.0263 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_1_HILICneg:scan:12140", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351396", "EXTRACTSCAN": "29857", "SCANS": "29857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9410000000-ce60efd8385098fca3b4"}, "peaks": [[44.184601, 74.0], [57.034801, 131.0], [58.030102, 107.0], [59.014198, 239.0], [71.013901, 869.0], [72.993202, 566.0], [73.029701, 141.0], [73.341499, 76.0], [80.9655, 143.0], [83.014, 77.0], [85.0298, 233.0], [87.008904, 999.0], [89.024399, 571.0], [93.915398, 78.0], [100.040604, 163.0], [105.458603, 81.0], [105.936699, 86.0], [113.025002, 300.0], [125.025101, 121.0], [127.040802, 98.0], [129.019608, 341.0], [133.014694, 721.0], [145.014893, 123.0], [165.390594, 83.0], [216.052094, 251.0], [216.9664, 102.0], [234.025101, 136.0], [234.058899, 110.0], [234.093201, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 183.0215 Da; putative annotation: N/A; putative formula: C5H5N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:3333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351397", "EXTRACTSCAN": "29858", "SCANS": "29858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-040c-3900000000-8c52d783cf61380d04a4"}, "peaks": [[53.809898, 102.0], [56.609001, 118.0], [58.386799, 112.0], [59.012699, 678.0], [59.0149, 93.0], [65.564201, 110.0], [69.033302, 366.0], [71.012604, 590.0], [89.022903, 898.0], [101.0233, 397.0], [113.023201, 292.0], [119.033798, 197.0], [123.0439, 233.0], [134.035797, 484.0], [135.044006, 197.0], [138.4991, 133.0], [149.023407, 140.0], [149.059601, 138.0], [160.015793, 413.0], [161.023499, 981.0], [163.039093, 123.0], [174.889099, 149.0], [175.039093, 999.0], [176.043396, 174.0], [179.033997, 288.0], [179.055801, 276.0], [182.0224, 152.0], [191.071701, 135.0], [193.049896, 846.0], [197.045395, 223.0], [203.071304, 143.0], [371.074188, 155.0], [565.151917, 699.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 697.6227 Da; putative annotation: N/A; putative formula: C43H87NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "876.679000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:7899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351398", "EXTRACTSCAN": "29859", "SCANS": "29859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9611201030-cf4469b04ba9a3099e8c"}, "peaks": [[50.9212, 96.0], [59.013901, 999.0], [59.384602, 103.0], [71.013702, 567.0], [71.073898, 92.0], [89.024498, 868.0], [100.933601, 123.0], [101.024597, 608.0], [112.985901, 274.0], [113.024597, 258.0], [119.035103, 451.0], [179.056503, 149.0], [201.857803, 101.0], [253.217697, 254.0], [337.350586, 167.0], [340.248901, 294.0], [394.873413, 99.0], [438.39621, 652.0], [650.572021, 363.0], [668.585999, 146.0], [717.801025, 99.0], [830.631104, 459.0], [840.660828, 238.0], [876.657715, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1072.7364 Da; putative annotation: N/A; putative formula: C69H100O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1251.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G3_GG3_01_3054:scan:381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351399", "EXTRACTSCAN": "29860", "SCANS": "29860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1400019000-305011375dff60d6e132"}, "peaks": [[71.017601, 71.0], [89.019897, 65.0], [95.011101, 33.0], [101.024399, 181.0], [113.023399, 105.0], [119.033203, 191.0], [131.039703, 51.0], [143.031097, 27.0], [149.042801, 22.0], [161.042694, 50.0], [179.063904, 74.0], [337.016296, 16.0], [515.331787, 17.0], [516.657227, 20.0], [517.388184, 15.0], [518.383179, 17.0], [535.385315, 69.0], [536.399719, 28.0], [551.405212, 15.0], [695.428711, 13.0], [695.588318, 10.0], [696.510681, 12.0], [697.441284, 999.0], [698.441895, 379.0], [699.450378, 19.0], [700.41571, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 188.0896 Da; putative annotation: N/A; putative formula: C8H17N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:4356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351400", "EXTRACTSCAN": "29861", "SCANS": "29861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-9810020000-056a4ef4584ef7d20d06"}, "peaks": [[57.034401, 75.0], [59.013699, 109.0], [69.034599, 73.0], [72.993301, 189.0], [73.029503, 357.0], [75.008797, 98.0], [78.959198, 162.0], [79.957298, 218.0], [80.917, 135.0], [80.965202, 379.0], [83.013802, 67.0], [87.008904, 105.0], [87.045197, 88.0], [95.0504, 65.0], [96.960197, 282.0], [97.029701, 82.0], [99.009102, 85.0], [99.926102, 131.0], [101.024696, 76.0], [111.045197, 64.0], [113.060699, 66.0], [115.920799, 94.0], [116.928596, 999.0], [116.932899, 67.0], [121.0662, 79.0], [123.045403, 86.0], [125.024498, 98.0], [126.905197, 246.0], [127.040298, 84.0], [129.055893, 83.0], [137.060806, 104.0], [139.040298, 68.0], [149.060898, 84.0], [153.056396, 60.0], [167.071396, 61.0], [175.0755, 65.0], [181.087708, 60.0], [189.091995, 63.0], [205.087601, 87.0], [216.253998, 130.0], [216.266006, 100.0], [259.098206, 69.0], [405.194092, 63.0], [449.218689, 73.0], [479.228088, 68.0], [481.208893, 81.0], [525.157715, 92.0], [525.199097, 288.0], [525.232788, 214.0], [525.269775, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 143.8995 Da; putative annotation: N/A; putative formula: O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.945000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351401", "EXTRACTSCAN": "29862", "SCANS": "29862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9640000000-e1fb2d8026477d477a12"}, "peaks": [[55.017899, 18.0], [59.009399, 15.0], [59.012798, 232.0], [71.012802, 239.0], [73.028397, 110.0], [83.012703, 40.0], [85.028503, 117.0], [87.007896, 26.0], [89.023399, 999.0], [90.026802, 24.0], [90.932701, 30.0], [97.028397, 18.0], [99.007797, 16.0], [100.039101, 43.0], [101.0233, 235.0], [106.927498, 31.0], [113.023399, 112.0], [115.0392, 28.0], [116.948601, 40.0], [119.034103, 36.0], [125.023399, 30.0], [128.034393, 210.0], [129.018906, 39.0], [129.037796, 85.0], [130.039093, 83.0], [130.049698, 19.0], [131.034103, 64.0], [131.0448, 33.0], [131.081802, 24.0], [132.943497, 17.0], [142.050003, 36.0], [143.033905, 41.0], [149.044098, 41.0], [154.049896, 20.0], [156.998596, 20.0], [158.958603, 19.0], [160.937607, 41.0], [170.044693, 15.0], [177.039902, 24.0], [191.056, 15.0], [200.056396, 38.0], [201.007294, 21.0], [201.059097, 46.0], [202.026993, 24.0], [202.060196, 83.0], [202.949402, 16.0], [203.022293, 283.0], [203.063904, 45.0], [292.094788, 172.0], [293.088989, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 168.1613 Da; putative annotation: N/A; putative formula: C10H20N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW13_B1_NEG:scan:4918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351402", "EXTRACTSCAN": "29863", "SCANS": "29863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4933000000-4726b83e434c223e43f2"}, "peaks": [[57.034801, 68.0], [59.013802, 839.0], [71.013901, 59.0], [72.267197, 32.0], [83.050102, 129.0], [92.050598, 169.0], [97.065804, 65.0], [102.948898, 49.0], [109.065697, 84.0], [111.081398, 137.0], [115.040199, 330.0], [121.629501, 40.0], [123.082298, 40.0], [125.096901, 155.0], [127.112396, 77.0], [129.091904, 96.0], [136.039001, 45.0], [137.096497, 64.0], [140.115204, 36.0], [141.127808, 41.0], [143.1082, 78.0], [157.086304, 65.0], [157.121902, 59.0], [158.082001, 75.0], [162.018906, 52.0], [167.106598, 50.0], [169.086899, 107.0], [169.121796, 47.0], [171.101898, 73.0], [172.096603, 95.0], [173.080002, 41.0], [179.144104, 72.0], [181.085999, 131.0], [185.136002, 43.0], [186.113495, 51.0], [187.096802, 55.0], [193.159897, 299.0], [201.113602, 44.0], [223.133102, 159.0], [237.142502, 34.0], [247.206802, 121.0], [255.215393, 100.0], [265.181091, 39.0], [265.21521, 101.0], [269.130493, 52.0], [283.191589, 58.0], [283.226288, 57.0], [291.194702, 135.0], [309.206512, 999.0], [310.211212, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 170.0735 Da; putative annotation: N/A; putative formula: C12H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F4_neg_2:scan:2883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351403", "EXTRACTSCAN": "29864", "SCANS": "29864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9800010000-b13133e3c6ab83a6ae55"}, "peaks": [[57.033501, 162.0], [59.012798, 291.0], [71.012604, 157.0], [72.992104, 215.0], [73.028503, 999.0], [75.007698, 196.0], [79.9562, 273.0], [80.964104, 446.0], [81.033501, 134.0], [85.028603, 154.0], [87.007698, 195.0], [87.044098, 166.0], [95.049103, 181.0], [97.028503, 214.0], [99.007698, 199.0], [99.044197, 186.0], [101.023399, 169.0], [107.0494, 131.0], [109.028397, 170.0], [111.007896, 143.0], [113.023697, 173.0], [113.059799, 119.0], [115.039299, 156.0], [115.9198, 130.0], [116.927101, 209.0], [121.064796, 131.0], [123.044502, 167.0], [125.023499, 172.0], [125.059601, 134.0], [127.0392, 117.0], [129.018204, 112.0], [135.080505, 128.0], [137.059799, 159.0], [139.039505, 138.0], [149.060104, 135.0], [151.039307, 111.0], [151.075607, 141.0], [153.054901, 182.0], [161.059799, 151.0], [163.075806, 126.0], [165.055298, 115.0], [179.071106, 133.0], [181.049896, 114.0], [187.075699, 121.0], [220.014893, 210.0], [227.107803, 128.0], [315.159088, 109.0], [359.150696, 124.0], [403.142212, 110.0], [511.172089, 523.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 92.0627 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351404", "EXTRACTSCAN": "29865", "SCANS": "29865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9501000000-0cb4685bd35c61df7d85"}, "peaks": [[57.033501, 287.0], [59.012798, 392.0], [68.589302, 58.0], [69.0336, 57.0], [71.012604, 128.0], [72.991798, 166.0], [73.028503, 210.0], [75.0075, 129.0], [83.049004, 187.0], [84.757202, 57.0], [85.028198, 164.0], [87.002098, 78.0], [87.007698, 999.0], [87.043999, 131.0], [89.0233, 116.0], [95.048798, 73.0], [97.027901, 135.0], [97.064697, 195.0], [99.0438, 232.0], [109.064499, 84.0], [111.0438, 126.0], [111.0802, 58.0], [113.023003, 71.0], [113.059196, 144.0], [115.039101, 108.0], [123.0802, 83.0], [125.0597, 129.0], [127.039001, 324.0], [127.0756, 84.0], [129.054504, 106.0], [137.095901, 60.0], [139.039505, 91.0], [139.075607, 76.0], [141.055099, 62.0], [143.070694, 200.0], [145.049103, 103.0], [151.0755, 54.0], [153.055603, 94.0], [155.070496, 87.0], [159.065704, 78.0], [167.070206, 62.0], [185.080704, 99.0], [221.7995, 65.0], [221.824493, 111.0], [297.170013, 54.0], [299.150208, 60.0], [315.180786, 62.0], [359.088287, 93.0], [359.128815, 332.0], [359.179901, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 241.1665 Da; putative annotation: N/A; putative formula: C13H23NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No5_EtOAc_71_1_746_sub:scan:4160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351405", "EXTRACTSCAN": "29866", "SCANS": "29866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0229000000-63fc236652e3f9310f63"}, "peaks": [[51.691601, 60.0], [83.198196, 63.0], [103.018204, 143.0], [103.037003, 67.0], [104.048401, 61.0], [121.091202, 52.0], [122.095398, 46.0], [126.570198, 60.0], [127.144897, 99.0], [147.095398, 46.0], [148.082306, 67.0], [157.294296, 50.0], [170.9216, 50.0], [208.214798, 45.0], [209.885406, 84.0], [233.106598, 55.0], [235.029602, 71.0], [251.872604, 80.0], [270.00589, 84.0], [278.092102, 44.0], [287.574585, 50.0], [307.690094, 57.0], [319.13739, 53.0], [319.234009, 55.0], [321.140808, 142.0], [321.214996, 46.0], [337.342285, 56.0], [338.30719, 44.0], [343.47049, 80.0], [347.269501, 49.0], [363.187286, 999.0], [363.255615, 198.0], [363.301392, 98.0], [364.212799, 172.0], [364.270111, 55.0], [365.197815, 57.0], [381.213013, 74.0], [382.209686, 71.0], [407.263092, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 268.1108 Da; putative annotation: N/A; putative formula: C10H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_18:scan:3437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351406", "EXTRACTSCAN": "29867", "SCANS": "29867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0630-9610000000-b2d07a661c7c4ac24d9c"}, "peaks": [[55.018002, 241.0], [57.033798, 124.0], [59.012901, 321.0], [71.013, 137.0], [72.992104, 263.0], [73.028503, 999.0], [75.007797, 292.0], [78.958, 170.0], [79.956398, 696.0], [80.964203, 717.0], [81.033699, 214.0], [83.012802, 121.0], [85.028603, 213.0], [87.007797, 274.0], [87.044197, 207.0], [95.049698, 178.0], [97.028801, 255.0], [97.999901, 195.0], [99.007698, 312.0], [99.0439, 208.0], [101.023499, 273.0], [107.0494, 215.0], [109.028603, 175.0], [109.065002, 137.0], [111.007797, 125.0], [111.044296, 174.0], [113.023697, 181.0], [113.059799, 148.0], [115.919998, 157.0], [116.927696, 404.0], [123.044899, 139.0], [125.023598, 274.0], [125.059601, 171.0], [126.904099, 131.0], [127.039001, 169.0], [129.018402, 119.0], [135.044403, 191.0], [137.059906, 205.0], [137.095901, 131.0], [139.039093, 157.0], [141.055893, 132.0], [151.0392, 157.0], [151.075699, 138.0], [153.055099, 154.0], [163.075897, 166.0], [217.087906, 130.0], [219.693604, 557.0], [219.720795, 157.0], [285.114197, 120.0], [609.192505, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 460.1742 Da; putative annotation: N/A; putative formula: C25H32O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F5_neg_2:scan:3336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351407", "EXTRACTSCAN": "29868", "SCANS": "29868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gi-9600000000-18604f61716a153f3c41"}, "peaks": [[55.017899, 152.0], [57.0336, 172.0], [59.012901, 342.0], [71.013298, 137.0], [72.992401, 189.0], [73.028503, 999.0], [75.007797, 135.0], [79.956299, 503.0], [80.964104, 855.0], [81.033699, 133.0], [83.012901, 123.0], [85.028702, 166.0], [87.007599, 185.0], [87.044403, 136.0], [95.0494, 224.0], [97.028198, 249.0], [97.999802, 120.0], [99.007797, 261.0], [99.044296, 139.0], [99.925201, 181.0], [101.023598, 266.0], [107.049004, 131.0], [109.028397, 144.0], [111.007698, 149.0], [111.044998, 137.0], [112.718903, 110.0], [113.023499, 230.0], [114.574203, 111.0], [115.919998, 282.0], [116.927803, 383.0], [123.044296, 193.0], [125.0233, 261.0], [125.060501, 159.0], [127.039001, 121.0], [137.060196, 180.0], [139.039902, 225.0], [145.051895, 109.0], [149.060898, 113.0], [153.055206, 175.0], [157.049896, 140.0], [160.841599, 127.0], [163.075699, 109.0], [165.054993, 115.0], [191.070099, 171.0], [219.103104, 126.0], [221.079697, 122.0], [226.071701, 254.0], [325.143005, 115.0], [591.215881, 167.0], [623.249573, 446.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 520.1682 Da; putative annotation: N/A; putative formula: C29H24N6O2S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B4:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351408", "EXTRACTSCAN": "29869", "SCANS": "29869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9810007000-0043ea6c332342712aad"}, "peaks": [[51.175999, 38.0], [59.014099, 110.0], [71.014198, 188.0], [72.9935, 61.0], [73.0299, 129.0], [75.008904, 101.0], [85.029999, 170.0], [87.0093, 181.0], [89.024696, 136.0], [96.960403, 54.0], [98.025398, 41.0], [98.061897, 55.0], [100.040901, 56.0], [101.025002, 207.0], [113.024902, 299.0], [125.025803, 44.0], [126.0569, 46.0], [127.040901, 85.0], [128.034897, 45.0], [129.020096, 139.0], [131.036301, 57.0], [142.052399, 68.0], [154.089096, 41.0], [161.046402, 104.0], [168.786194, 44.0], [215.057602, 44.0], [221.067093, 69.0], [298.80069, 47.0], [383.120514, 43.0], [578.403381, 40.0], [681.208984, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 748.8845 Da; putative annotation: N/A; putative formula: C26H11N11OS8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.961000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_4:scan:23217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351409", "EXTRACTSCAN": "29870", "SCANS": "29870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0000000009-e216545bd62f6e97f759"}, "peaks": [[364.944885, 164.0], [765.880615, 164.0], [913.930603, 835.0], [914.968506, 164.0], [914.973328, 655.0], [914.987671, 475.0], [915.987793, 999.0], [922.848877, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 340.1706 Da; putative annotation: N/A; putative formula: C20H25N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample14_1332_Pellet_1LNEG:scan:8234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351410", "EXTRACTSCAN": "29871", "SCANS": "29871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc9-6590160000-39fba662e4db30e7c22f"}, "peaks": [[78.958, 999.0], [80.964104, 224.0], [96.968498, 159.0], [115.9198, 94.0], [152.994705, 584.0], [164.985992, 100.0], [168.899399, 81.0], [179.335098, 76.0], [194.914398, 272.0], [208.930801, 405.0], [210.909897, 174.0], [224.3909, 85.0], [225.007401, 134.0], [250.940994, 179.0], [255.233795, 100.0], [257.053406, 88.0], [280.952515, 184.0], [298.961914, 471.0], [302.787811, 97.0], [330.950287, 93.0], [463.155914, 308.0], [491.923492, 92.0], [537.192993, 587.0], [569.180115, 199.0], [583.311523, 574.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6R,7R)-7-Amino-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (delta mass: 96.064 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:2592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351411", "EXTRACTSCAN": "29872", "SCANS": "29872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j6s-3594000000-8e07bbe598893fee6b76"}, "peaks": [[59.302898, 70.0], [69.571602, 152.0], [69.575699, 257.0], [78.722504, 78.0], [93.033302, 131.0], [95.049301, 125.0], [96.777603, 84.0], [97.028397, 166.0], [111.0438, 131.0], [121.028397, 98.0], [123.043701, 248.0], [135.043793, 397.0], [136.941696, 79.0], [149.0242, 90.0], [150.029999, 91.0], [151.038803, 674.0], [173.060196, 157.0], [203.070297, 100.0], [215.071793, 97.0], [217.086502, 295.0], [225.379807, 74.0], [235.097794, 137.0], [245.082108, 660.0], [251.091507, 187.0], [256.838287, 76.0], [263.092285, 999.0], [280.713287, 86.0], [281.102814, 237.0], [295.082611, 130.0], [307.083496, 432.0], [307.113312, 82.0], [325.092804, 647.0], [325.128113, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 160.1253 Da; putative annotation: N/A; putative formula: C12H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_22b_NEG:scan:2485", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351412", "EXTRACTSCAN": "29873", "SCANS": "29873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fal-3191000000-d2fdc512297dd7d14b6b"}, "peaks": [[57.033699, 49.0], [59.012901, 57.0], [72.992203, 24.0], [73.028603, 23.0], [78.9179, 105.0], [79.956299, 125.0], [80.915703, 79.0], [80.964203, 75.0], [81.033798, 24.0], [81.9524, 21.0], [87.007797, 25.0], [94.980003, 32.0], [96.959297, 39.0], [97.028603, 20.0], [97.064796, 315.0], [99.044197, 24.0], [135.0811, 25.0], [137.096603, 50.0], [151.111893, 22.0], [156.996796, 24.0], [159.117294, 62.0], [161.096497, 38.0], [173.060196, 25.0], [183.011398, 83.0], [185.096695, 156.0], [197.027893, 52.0], [201.128098, 572.0], [202.100098, 22.0], [213.092194, 52.0], [215.1082, 32.0], [221.154297, 28.0], [225.128006, 64.0], [225.172195, 21.0], [225.194901, 19.0], [227.107101, 67.0], [239.035599, 26.0], [241.131104, 23.0], [241.159698, 681.0], [247.1353, 22.0], [251.165298, 20.0], [265.156006, 22.0], [265.183594, 32.0], [267.139191, 140.0], [268.147888, 42.0], [283.104004, 101.0], [283.170288, 999.0], [327.090912, 220.0], [327.128906, 209.0], [327.180603, 72.0], [327.220886, 66.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 563.2565 Da; putative annotation: N/A; putative formula: C29H43NO6P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "724.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_25_HILICneg:scan:11737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351413", "EXTRACTSCAN": "29874", "SCANS": "29874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l9-3400009100-8b0dcdf5da993ac6b614"}, "peaks": [[59.014, 124.0], [71.014099, 254.0], [73.029701, 182.0], [78.783501, 66.0], [85.029999, 111.0], [99.046204, 142.0], [109.029404, 140.0], [115.0411, 109.0], [123.082397, 92.0], [125.025902, 65.0], [127.039902, 145.0], [131.035706, 133.0], [135.494995, 66.0], [140.072601, 145.0], [143.036102, 142.0], [145.050995, 240.0], [187.062103, 86.0], [205.074997, 102.0], [538.214417, 271.0], [620.254272, 312.0], [638.265381, 530.0], [646.273621, 107.0], [664.282227, 999.0], [665.295288, 109.0], [680.281921, 301.0], [682.295105, 262.0], [706.291626, 183.0], [724.311584, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole-3-acetonitrile CollisionEnergy:102040 (delta mass: 116.0937 Da; putative annotation: N/A; putative formula: C5H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_9b_NEG:scan:2583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351414", "EXTRACTSCAN": "29875", "SCANS": "29875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-3190000000-b79bedadbb04f01072ff"}, "peaks": [[56.767502, 11.0], [57.0336, 18.0], [57.974602, 34.0], [59.012699, 54.0], [69.033501, 14.0], [73.028397, 27.0], [78.9179, 14.0], [78.957901, 29.0], [79.9562, 78.0], [80.915604, 49.0], [80.964104, 35.0], [85.065102, 19.0], [87.007896, 42.0], [95.049004, 18.0], [96.9589, 15.0], [97.057899, 13.0], [97.064796, 168.0], [97.999901, 14.0], [101.0597, 14.0], [113.095703, 12.0], [115.0755, 41.0], [141.127304, 17.0], [155.070694, 77.0], [163.112198, 30.0], [170.003494, 78.0], [183.011703, 19.0], [183.080704, 18.0], [184.020798, 11.0], [184.990494, 27.0], [185.117798, 19.0], [186.998199, 16.0], [188.927399, 11.0], [191.072205, 12.0], [201.993301, 22.0], [204.989105, 14.0], [209.154602, 35.0], [218.723404, 49.0], [227.074402, 999.0], [227.103104, 21.0], [227.143707, 11.0], [227.164398, 32.0], [228.008896, 20.0], [243.160294, 26.0], [253.144699, 13.0], [270.851288, 30.0], [271.029388, 21.0], [271.065186, 460.0], [271.100586, 64.0], [271.155396, 119.0], [271.190796, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 392.1855 Da; putative annotation: N/A; putative formula: C14H30N6O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-B-CC:scan:6764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351415", "EXTRACTSCAN": "29876", "SCANS": "29876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9301000000-2e5f8cd21bd913aa90dd"}, "peaks": [[53.4958, 49.0], [59.012299, 999.0], [70.083, 56.0], [71.012199, 289.0], [73.027802, 173.0], [78.416901, 55.0], [83.012398, 123.0], [85.027702, 69.0], [92.111603, 113.0], [101.023102, 314.0], [113.022903, 79.0], [119.0336, 68.0], [152.604904, 67.0], [158.354294, 62.0], [166.591202, 66.0], [277.164886, 102.0], [299.881104, 68.0], [343.13501, 74.0], [345.011108, 78.0], [362.9133, 61.0], [391.17981, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 55.0187 Da; putative annotation: N/A; putative formula: CHN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:2056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351416", "EXTRACTSCAN": "29877", "SCANS": "29877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001u-9700000000-28397feda9282106b593"}, "peaks": [[41.000401, 352.0], [41.994499, 352.0], [42.9958, 100.0], [44.9981, 100.0], [56.9786, 100.0], [59.013199, 117.0], [61.9907, 100.0], [65.002998, 117.0], [65.998299, 234.0], [66.290901, 100.0], [67.013702, 117.0], [68.994301, 100.0], [69.735298, 100.0], [71.013298, 100.0], [78.955002, 234.0], [79.9534, 234.0], [80.7584, 100.0], [80.958099, 586.0], [87.038002, 234.0], [91.053497, 100.0], [93.068001, 586.0], [94.023598, 117.0], [95.047096, 586.0], [95.946701, 100.0], [96.954201, 234.0], [98.951599, 100.0], [101.055496, 100.0], [102.1278, 100.0], [107.008003, 100.0], [108.019302, 117.0], [109.025101, 352.0], [111.007797, 100.0], [119.041901, 100.0], [120.658997, 100.0], [121.0298, 469.0], [122.032204, 117.0], [122.530998, 100.0], [135.047501, 117.0], [136.020996, 100.0], [137.052307, 793.0], [140.053101, 100.0], [145.171799, 100.0], [151.031204, 100.0], [165.043503, 100.0], [166.052505, 100.0], [180.046799, 117.0], [181.068497, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 266.1524 Da; putative annotation: N/A; putative formula: C16H26O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097166_n:scan:1290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351417", "EXTRACTSCAN": "29878", "SCANS": "29878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ika-8940320000-d91b90c02e0a75525e3f"}, "peaks": [[59.012299, 763.0], [61.986801, 89.0], [71.012398, 852.0], [72.991402, 297.0], [73.027901, 230.0], [78.957603, 111.0], [83.012199, 100.0], [83.048698, 114.0], [85.028198, 507.0], [87.007301, 450.0], [89.023003, 549.0], [99.007301, 228.0], [99.043198, 113.0], [101.023003, 671.0], [101.059402, 838.0], [103.038696, 397.0], [113.023003, 814.0], [119.033798, 105.0], [123.043602, 246.0], [125.023102, 184.0], [125.059799, 141.0], [131.033707, 108.0], [143.033798, 169.0], [149.042999, 90.0], [151.037994, 82.0], [153.054199, 193.0], [161.044693, 185.0], [164.622406, 85.0], [169.0504, 85.0], [197.0448, 106.0], [223.095703, 387.0], [233.065796, 101.0], [235.133499, 118.0], [239.056107, 131.0], [247.094894, 707.0], [263.091187, 127.0], [265.1427, 91.0], [269.139099, 102.0], [299.163513, 409.0], [315.15799, 129.0], [348.487396, 81.0], [354.727386, 93.0], [379.174713, 193.0], [461.221985, 511.0], [467.231995, 153.0], [477.213715, 228.0], [499.219391, 999.0], [511.217407, 840.0], [531.245422, 119.0], [543.246826, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 98.0371 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351418", "EXTRACTSCAN": "29879", "SCANS": "29879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9401000000-6e388ee5a91c8520363b"}, "peaks": [[53.2771, 58.0], [57.0336, 134.0], [59.012901, 287.0], [62.362801, 77.0], [65.222702, 68.0], [69.033501, 99.0], [71.012901, 292.0], [72.006897, 68.0], [72.992203, 132.0], [73.028702, 191.0], [74.275299, 76.0], [75.007698, 96.0], [82.7817, 70.0], [83.012802, 166.0], [83.049004, 86.0], [85.028503, 780.0], [87.007797, 999.0], [95.013, 98.0], [95.049004, 70.0], [97.028702, 135.0], [98.549698, 76.0], [99.043999, 136.0], [101.023598, 217.0], [107.602798, 81.0], [109.028702, 75.0], [109.065697, 79.0], [111.0438, 87.0], [111.848999, 75.0], [112.015701, 105.0], [113.023399, 417.0], [115.040199, 102.0], [127.9842, 72.0], [129.0186, 96.0], [139.901306, 78.0], [143.034393, 80.0], [152.381897, 69.0], [159.051407, 74.0], [159.066605, 80.0], [162.838501, 115.0], [167.034805, 99.0], [226.202393, 143.0], [265.0495, 106.0], [278.125214, 77.0], [291.102905, 92.0], [335.092285, 265.0], [335.129211, 423.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 446.2152 Da; putative annotation: (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside; putative formula: C21H34O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:10283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351419", "EXTRACTSCAN": "29880", "SCANS": "29880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3910000000-0a6cdffcd2e262b9f325"}, "peaks": [[52.441502, 44.0], [52.6189, 39.0], [53.251499, 40.0], [53.715099, 42.0], [54.5844, 39.0], [57.333199, 47.0], [59.013199, 252.0], [60.262699, 49.0], [65.459602, 45.0], [71.013298, 153.0], [74.691399, 46.0], [79.860001, 45.0], [89.024002, 230.0], [95.686897, 47.0], [101.0242, 237.0], [112.985397, 74.0], [113.024399, 86.0], [119.034897, 72.0], [125.024399, 86.0], [130.663498, 45.0], [132.841202, 50.0], [133.724701, 48.0], [138.649902, 55.0], [138.655304, 50.0], [161.045502, 102.0], [165.128403, 221.0], [169.014297, 160.0], [169.077194, 51.0], [174.000198, 54.0], [178.682602, 56.0], [182.025208, 52.0], [183.138794, 999.0], [184.142197, 122.0], [201.201202, 61.0], [206.147598, 49.0], [227.128601, 317.0], [268.76889, 50.0], [291.014404, 96.0], [311.12851, 87.0], [343.212891, 94.0], [476.864899, 58.0], [504.184906, 53.0], [504.222198, 58.0], [532.992676, 63.0], [625.270996, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 108.0212 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351420", "EXTRACTSCAN": "29881", "SCANS": "29881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-5911000000-0471c36a7c8075a67419"}, "peaks": [[59.012798, 978.0], [71.012802, 473.0], [78.957901, 83.0], [85.028503, 97.0], [87.007599, 89.0], [89.0177, 90.0], [89.023499, 999.0], [96.959, 65.0], [97.003403, 233.0], [97.028297, 71.0], [99.007401, 98.0], [101.023499, 229.0], [109.040001, 64.0], [113.023399, 116.0], [121.039703, 261.0], [123.055298, 722.0], [124.990402, 96.0], [128.034805, 299.0], [129.003296, 120.0], [129.018707, 75.0], [135.055496, 132.0], [141.019302, 72.0], [141.029404, 340.0], [144.998703, 73.0], [152.034393, 202.0], [153.037994, 172.0], [165.066101, 411.0], [171.014404, 79.0], [177.066101, 265.0], [182.0457, 241.0], [183.014801, 264.0], [183.048401, 422.0], [185.030396, 79.0], [187.967499, 61.0], [195.048599, 74.0], [195.076004, 62.0], [199.009094, 148.0], [213.025894, 97.0], [213.057098, 64.0], [213.087799, 209.0], [215.102997, 69.0], [225.025299, 71.0], [225.087296, 103.0], [243.036606, 89.0], [243.070801, 100.0], [243.098999, 67.0], [257.017303, 140.0], [303.036285, 215.0], [303.08429, 87.0], [303.122192, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 34.2031 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:12414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351421", "EXTRACTSCAN": "29882", "SCANS": "29882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bi-9700001000-9f82a9257c07457f61b8"}, "peaks": [[51.213902, 108.0], [57.605999, 122.0], [59.013199, 823.0], [67.709999, 104.0], [71.011803, 107.0], [71.013298, 982.0], [73.028999, 312.0], [82.242104, 129.0], [83.013298, 168.0], [85.029198, 499.0], [86.279999, 140.0], [89.024002, 576.0], [89.417297, 108.0], [99.008598, 162.0], [99.494698, 126.0], [101.024399, 999.0], [101.422997, 114.0], [109.174797, 146.0], [111.008904, 124.0], [112.985703, 204.0], [113.024597, 843.0], [119.035004, 166.0], [123.257103, 120.0], [131.616592, 134.0], [139.383698, 142.0], [139.447403, 135.0], [141.431107, 131.0], [156.781799, 147.0], [171.1035, 144.0], [181.695496, 129.0], [228.591995, 133.0], [262.942291, 138.0], [263.783295, 139.0], [315.051514, 140.0], [320.170013, 138.0], [380.021301, 151.0], [466.776703, 150.0], [561.260986, 144.0], [605.640076, 148.0], [653.413025, 282.0], [654.406982, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 188.0526 Da; putative annotation: N/A; putative formula: C9H8N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097041_n:scan:139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351422", "EXTRACTSCAN": "29883", "SCANS": "29883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6900000000-38cec3afc1adbcc02401"}, "peaks": [[53.6632, 56.0], [59.012402, 129.0], [59.641998, 53.0], [62.562, 58.0], [70.678596, 61.0], [71.012299, 144.0], [71.297096, 68.0], [83.602203, 62.0], [85.027901, 95.0], [85.492599, 64.0], [89.022797, 125.0], [96.958702, 486.0], [97.6716, 65.0], [101.023102, 151.0], [113.023102, 265.0], [115.019302, 69.0], [125.0233, 88.0], [157.029694, 89.0], [169.031097, 128.0], [179.054001, 81.0], [186.928299, 999.0], [187.041397, 146.0], [188.8508, 71.0], [191.554199, 72.0], [202.066406, 68.0], [426.921387, 74.0], [529.161011, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 774.4248 Da; putative annotation: N/A; putative formula: C33H54N14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "967.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351423", "EXTRACTSCAN": "29884", "SCANS": "29884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xs-9502200004-6552e05a2a062dfb43c5"}, "peaks": [[70.982201, 17.0], [71.013901, 372.0], [71.044701, 13.0], [72.960098, 29.0], [72.993202, 713.0], [73.0252, 17.0], [73.027298, 12.0], [73.029503, 48.0], [75.008797, 70.0], [83.013901, 66.0], [85.029602, 280.0], [87.008797, 75.0], [89.024597, 92.0], [95.014, 60.0], [99.008904, 380.0], [101.024597, 56.0], [103.003799, 27.0], [103.040298, 52.0], [111.009102, 24.0], [112.016899, 25.0], [112.960999, 20.0], [113.024597, 690.0], [113.086403, 18.0], [115.003899, 56.0], [115.040298, 25.0], [119.0354, 21.0], [131.035095, 46.0], [133.014496, 120.0], [139.003906, 14.0], [143.035294, 16.0], [157.014404, 83.0], [159.030197, 20.0], [163.0616, 38.0], [175.025101, 86.0], [179.035599, 12.0], [218.073898, 30.0], [233.067307, 15.0], [259.083008, 18.0], [321.083313, 312.0], [339.093903, 230.0], [381.104095, 51.0], [407.121613, 17.0], [409.098785, 15.0], [435.115601, 86.0], [453.127014, 16.0], [469.331909, 16.0], [497.115204, 434.0], [583.366028, 12.0], [627.354797, 12.0], [967.460327, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 642.4012 Da; putative annotation: N/A; putative formula: C29H50N14OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.457000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:3911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351424", "EXTRACTSCAN": "29885", "SCANS": "29885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-4931000000-69549677b6441aa73fa8"}, "peaks": [[59.012798, 377.0], [61.987301, 93.0], [62.608501, 39.0], [62.828899, 35.0], [70.938103, 38.0], [71.012802, 200.0], [80.915901, 35.0], [80.964104, 59.0], [82.519402, 35.0], [85.028603, 54.0], [87.007797, 84.0], [89.023399, 269.0], [97.028503, 50.0], [99.007797, 75.0], [101.0233, 326.0], [102.622704, 36.0], [112.984703, 54.0], [113.023399, 161.0], [116.927696, 56.0], [119.033897, 120.0], [123.080597, 100.0], [125.023804, 59.0], [131.033905, 38.0], [141.091293, 999.0], [142.094803, 52.0], [143.033997, 46.0], [161.045105, 59.0], [167.070404, 42.0], [179.055496, 39.0], [183.101898, 48.0], [185.081299, 237.0], [186.113007, 83.0], [187.097305, 330.0], [205.207794, 39.0], [225.007904, 65.0], [235.082397, 71.0], [253.092804, 50.0], [255.232895, 557.0], [256.236603, 75.0], [267.080597, 37.0], [269.212402, 93.0], [303.498688, 90.0], [311.169312, 175.0], [312.173615, 50.0], [397.135986, 132.0], [409.523895, 40.0], [415.147705, 62.0], [735.787781, 40.0], [800.462402, 37.0], [821.453918, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 46.028 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run593:scan:196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351425", "EXTRACTSCAN": "29886", "SCANS": "29886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9620000000-7965421683776988d450"}, "peaks": [[55.018799, 24.0], [57.034401, 39.0], [59.013699, 146.0], [61.020401, 59.0], [71.013702, 153.0], [72.992996, 32.0], [73.029198, 11.0], [74.023804, 43.0], [75.008598, 46.0], [83.013901, 22.0], [85.029404, 62.0], [87.008698, 999.0], [87.011703, 21.0], [89.024399, 51.0], [92.034401, 25.0], [99.008698, 96.0], [101.024399, 15.0], [103.003799, 18.0], [105.037804, 30.0], [108.710701, 10.0], [111.008598, 11.0], [113.024399, 37.0], [117.019302, 20.0], [121.842201, 10.0], [129.014206, 16.0], [129.019394, 274.0], [131.034897, 20.0], [141.019394, 18.0], [147.029907, 65.0], [159.029907, 31.0], [173.496902, 29.0], [177.040497, 173.0], [187.091904, 456.0], [201.171005, 11.0], [202.078796, 339.0], [223.047104, 15.0], [223.068695, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 90.9899 Da; putative annotation: N/A; putative formula: CHNO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Mock_48hr_4_PLipid_007_NEG_150mm_16Feb16_Polaroid_HSST3-02:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351426", "EXTRACTSCAN": "29887", "SCANS": "29887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr6-0940000000-e8859dfcb4d93f33d1ca"}, "peaks": [[143.990494, 111.0], [153.997406, 474.0], [174.978897, 199.0], [189.161301, 337.0], [190.973999, 999.0], [203.172897, 419.0], [216.152802, 311.0], [217.194702, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 130.0629 Da; putative annotation: N/A; putative formula: C6H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:6956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351427", "EXTRACTSCAN": "29888", "SCANS": "29888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-5900000000-e55e32850eb2deec89f6"}, "peaks": [[51.161598, 56.0], [53.154598, 54.0], [59.012901, 418.0], [59.398201, 59.0], [59.5737, 59.0], [66.131104, 51.0], [67.882103, 63.0], [68.242798, 70.0], [71.0131, 183.0], [73.991699, 64.0], [74.485603, 57.0], [77.6092, 62.0], [78.916, 62.0], [80.157303, 59.0], [85.028999, 273.0], [85.058403, 64.0], [89.023903, 281.0], [98.024399, 225.0], [100.474098, 73.0], [101.060501, 999.0], [102.063904, 80.0], [104.533699, 65.0], [113.0243, 322.0], [115.076302, 410.0], [115.597603, 77.0], [119.049797, 94.0], [122.024696, 152.0], [131.034805, 185.0], [140.455704, 76.0], [143.071304, 259.0], [148.720703, 76.0], [180.066498, 225.0], [183.029694, 79.0], [184.599197, 78.0], [193.923203, 95.0], [205.014008, 129.0], [206.856598, 64.0], [220.841202, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 66.0468 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C3:scan:295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351428", "EXTRACTSCAN": "29889", "SCANS": "29889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0551-9320000000-6eacb933643da437e789"}, "peaks": [[51.8722, 55.0], [55.922199, 67.0], [59.013199, 999.0], [66.955597, 85.0], [71.013397, 123.0], [72.992401, 78.0], [74.666603, 71.0], [75.008202, 609.0], [83.049301, 71.0], [85.029198, 170.0], [87.0448, 337.0], [99.009003, 118.0], [125.097099, 262.0], [141.092606, 96.0], [173.082504, 96.0], [175.912796, 78.0], [187.097794, 552.0], [201.1138, 140.0], [245.051804, 221.0], [245.102493, 234.0], [245.140594, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 67.8833 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E11:scan:64", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351429", "EXTRACTSCAN": "29890", "SCANS": "29890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9610000000-acccd1ed325367b0c519"}, "peaks": [[57.033901, 103.0], [59.013302, 473.0], [71.013397, 899.0], [72.992599, 234.0], [73.029099, 129.0], [75.008301, 248.0], [78.958702, 130.0], [81.034302, 94.0], [83.050102, 113.0], [84.990402, 716.0], [85.029404, 304.0], [87.0084, 231.0], [87.044998, 109.0], [89.024002, 290.0], [90.933296, 142.0], [91.916496, 71.0], [96.959999, 118.0], [96.969498, 999.0], [97.029297, 272.0], [99.008698, 123.0], [99.045197, 183.0], [101.0243, 324.0], [105.019501, 99.0], [106.928299, 192.0], [111.045403, 182.0], [113.024696, 403.0], [113.061096, 107.0], [115.040298, 110.0], [119.034798, 127.0], [123.045601, 138.0], [125.024696, 82.0], [125.061096, 303.0], [127.001602, 609.0], [130.964905, 114.0], [131.035294, 190.0], [137.061005, 76.0], [139.001602, 443.0], [141.056107, 118.0], [141.092102, 73.0], [143.071304, 94.0], [155.035202, 122.0], [160.938705, 74.0], [175.097702, 144.0], [179.056793, 122.0], [185.0457, 99.0], [185.082397, 99.0], [211.082703, 123.0], [229.071106, 91.0], [247.045502, 171.0], [247.083099, 644.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 61.0211 Da; putative annotation: N/A; putative formula: H4N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000799:scan:1698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351430", "EXTRACTSCAN": "29891", "SCANS": "29891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2509000000-48a1fa63d32b61e5aa91"}, "peaks": [[59.012402, 104.0], [60.015701, 11.0], [71.012398, 44.0], [87.0075, 10.0], [89.022903, 136.0], [90.026299, 41.0], [101.023102, 43.0], [102.026199, 17.0], [113.023399, 35.0], [114.026604, 17.0], [119.033501, 73.0], [120.037003, 28.0], [131.0336, 13.0], [143.033997, 27.0], [144.037094, 18.0], [161.044907, 40.0], [162.047897, 29.0], [179.055695, 186.0], [180.058701, 141.0], [280.226013, 11.0], [281.248291, 11.0], [341.108307, 166.0], [342.111511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 38.0188 Da; putative annotation: N/A; putative formula: C3H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F10_ms2_neg:scan:2428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351431", "EXTRACTSCAN": "29892", "SCANS": "29892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9800000000-bbdbd4b4c88bdfc2057b"}, "peaks": [[57.034199, 189.0], [59.0135, 999.0], [69.034401, 155.0], [71.013702, 259.0], [71.050003, 258.0], [72.993103, 62.0], [73.029503, 163.0], [79.957397, 46.0], [80.965202, 49.0], [81.034599, 47.0], [83.050201, 118.0], [85.029602, 300.0], [85.066002, 65.0], [86.024902, 169.0], [87.008904, 430.0], [87.045403, 170.0], [94.981003, 41.0], [95.050499, 50.0], [97.029602, 97.0], [97.066299, 792.0], [99.045601, 145.0], [101.024696, 130.0], [101.060997, 49.0], [103.004097, 122.0], [111.081398, 121.0], [112.040298, 64.0], [112.940002, 40.0], [113.060898, 134.0], [115.039803, 338.0], [115.076302, 353.0], [121.065498, 53.0], [121.087799, 39.0], [123.044998, 51.0], [123.0812, 137.0], [125.060402, 170.0], [129.055496, 152.0], [129.103104, 122.0], [130.086807, 178.0], [137.060196, 438.0], [138.063797, 65.0], [139.076096, 287.0], [139.111893, 40.0], [141.055298, 183.0], [145.049194, 50.0], [156.102493, 317.0], [157.086502, 159.0], [159.065506, 122.0], [185.0448, 48.0], [185.080902, 136.0], [201.076096, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 210.0901 Da; putative annotation: N/A; putative formula: C12H18O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B0:scan:2001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351432", "EXTRACTSCAN": "29893", "SCANS": "29893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4459000000-554d62606996ac79d7b8"}, "peaks": [[57.034801, 84.0], [59.014099, 143.0], [71.050598, 68.0], [72.993301, 97.0], [73.029701, 96.0], [83.050499, 666.0], [85.0298, 61.0], [87.009003, 136.0], [87.045303, 72.0], [99.045403, 57.0], [102.056503, 91.0], [109.066597, 48.0], [113.024696, 48.0], [113.061302, 48.0], [115.040703, 63.0], [123.082603, 55.0], [125.061302, 58.0], [126.056801, 80.0], [127.040604, 117.0], [130.088196, 69.0], [137.061493, 53.0], [137.097794, 56.0], [139.076797, 55.0], [149.097504, 67.0], [151.077103, 52.0], [153.092896, 53.0], [165.093201, 53.0], [175.113297, 104.0], [179.108597, 51.0], [193.124207, 224.0], [195.103897, 49.0], [209.119003, 52.0], [211.1353, 94.0], [219.103302, 63.0], [219.140106, 49.0], [237.114197, 242.0], [237.149994, 89.0], [240.125198, 148.0], [255.124893, 179.0], [255.161301, 49.0], [263.092499, 48.0], [281.103699, 224.0], [281.140411, 162.0], [299.114197, 263.0], [299.150299, 187.0], [325.093689, 286.0], [325.131592, 117.0], [343.102692, 952.0], [343.140594, 925.0], [343.188293, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 7-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 207.0386 Da; putative annotation: N/A; putative formula: C7H13NO2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:2059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351433", "EXTRACTSCAN": "29894", "SCANS": "29894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0490000000-30087c1f286c3b3877c5"}, "peaks": [[147.026993, 18.0], [161.046799, 19.0], [162.056503, 355.0], [163.064499, 59.0], [188.042603, 115.0], [206.045593, 999.0], [207.0495, 45.0], [251.119202, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 413.2204 Da; putative annotation: N/A; putative formula: C24H31NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-9-Neg_01_5823:scan:2133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351434", "EXTRACTSCAN": "29895", "SCANS": "29895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0220900000-068129f731558e74a0b1"}, "peaks": [[95.013603, 60.0], [99.009903, 146.0], [101.024597, 135.0], [102.0261, 88.0], [103.027901, 73.0], [113.025703, 84.0], [126.029701, 89.0], [127.001503, 54.0], [161.043793, 31.0], [162.982407, 64.0], [222.639801, 33.0], [224.472595, 30.0], [248.974106, 57.0], [251.078995, 68.0], [258.983185, 39.0], [259.085388, 58.0], [262.108704, 81.0], [264.075409, 44.0], [265.026001, 50.0], [268.040192, 61.0], [284.935791, 41.0], [288.90271, 50.0], [321.190002, 82.0], [363.202515, 91.0], [377.179199, 53.0], [401.891388, 42.0], [402.875702, 55.0], [405.144989, 48.0], [406.067993, 38.0], [435.222992, 222.0], [447.156006, 62.0], [450.25769, 47.0], [452.394409, 31.0], [453.181885, 77.0], [453.233002, 228.0], [454.239685, 143.0], [457.166901, 48.0], [464.1586, 35.0], [494.930298, 30.0], [495.245789, 999.0], [495.385895, 47.0], [496.250305, 326.0], [496.577393, 31.0], [496.647003, 44.0], [496.818604, 33.0], [497.252014, 63.0], [498.637299, 34.0], [499.176788, 37.0], [538.096191, 38.0], [538.574524, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 175.0638 Da; putative annotation: N/A; putative formula: C10H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:3172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351435", "EXTRACTSCAN": "29896", "SCANS": "29896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7944000000-9947b1ce934bdb64b3e0"}, "peaks": [[57.033699, 93.0], [59.012798, 999.0], [60.016102, 199.0], [61.987202, 293.0], [71.012802, 598.0], [72.016197, 206.0], [85.028702, 113.0], [89.0233, 943.0], [90.026497, 302.0], [99.924599, 312.0], [100.932503, 179.0], [101.023598, 562.0], [102.026398, 186.0], [111.030998, 146.0], [113.023804, 441.0], [114.026604, 85.0], [115.919601, 418.0], [116.070503, 150.0], [116.927399, 209.0], [119.033997, 538.0], [120.036903, 239.0], [128.033905, 127.0], [146.059998, 167.0], [164.070297, 367.0], [169.074295, 280.0], [174.955505, 94.0], [177.019608, 119.0], [178.050903, 115.0], [180.065704, 264.0], [192.065796, 152.0], [194.081497, 100.0], [202.086197, 138.0], [204.029297, 86.0], [208.096298, 328.0], [209.949402, 120.0], [217.990402, 110.0], [221.444504, 125.0], [222.077606, 106.0], [235.017593, 81.0], [238.071701, 252.0], [258.524292, 82.0], [259.966187, 293.0], [261.980591, 298.0], [277.976898, 175.0], [280.11911, 151.0], [305.969696, 231.0], [306.09729, 104.0], [323.983185, 572.0], [324.100708, 922.0], [324.138794, 806.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 152.0952 Da; putative annotation: N/A; putative formula: C8H12N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351436", "EXTRACTSCAN": "29897", "SCANS": "29897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-1950000000-d5d0b4b07e21bf679caf"}, "peaks": [[55.916, 46.0], [59.012901, 61.0], [61.987499, 117.0], [77.464104, 45.0], [84.391296, 37.0], [85.028397, 56.0], [87.008102, 75.0], [90.723198, 45.0], [97.003403, 96.0], [98.024101, 51.0], [99.924896, 53.0], [100.039398, 167.0], [113.070702, 40.0], [114.055099, 106.0], [115.920303, 70.0], [128.034698, 289.0], [130.086395, 999.0], [141.653397, 46.0], [149.972595, 43.0], [151.076294, 55.0], [153.066406, 182.0], [155.082001, 59.0], [155.117798, 92.0], [156.065994, 250.0], [159.499603, 43.0], [169.097702, 77.0], [179.070908, 56.0], [183.076401, 47.0], [193.099197, 52.0], [197.045105, 351.0], [197.078995, 47.0], [199.108597, 161.0], [213.124695, 101.0], [223.108597, 145.0], [241.1194, 353.0], [241.155396, 49.0], [267.052399, 50.0], [267.098999, 394.0], [267.134705, 122.0], [285.068909, 76.0], [285.109314, 489.0], [285.145386, 211.0], [285.175201, 98.0], [285.206787, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 238.1205 Da; putative annotation: N/A; putative formula: C13H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351437", "EXTRACTSCAN": "29898", "SCANS": "29898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9400000000-589a9648c7a02292fb73"}, "peaks": [[57.033501, 568.0], [59.012798, 999.0], [71.012703, 255.0], [72.991997, 169.0], [73.028397, 375.0], [75.007797, 188.0], [78.917999, 149.0], [80.916, 109.0], [83.049301, 203.0], [85.028503, 191.0], [87.007599, 860.0], [87.0439, 199.0], [89.023399, 140.0], [95.049797, 90.0], [97.028099, 88.0], [97.064796, 414.0], [99.044098, 356.0], [99.680496, 100.0], [101.023399, 113.0], [111.044296, 165.0], [111.0802, 180.0], [113.0597, 249.0], [115.038902, 123.0], [121.065102, 92.0], [125.059601, 128.0], [127.039497, 143.0], [127.075203, 135.0], [129.018204, 109.0], [129.054993, 252.0], [137.059692, 123.0], [139.075104, 156.0], [143.070496, 178.0], [145.049194, 104.0], [155.107193, 97.0], [157.085602, 99.0], [185.082306, 91.0], [197.117493, 91.0], [221.1595, 381.0], [303.159088, 102.0], [401.172089, 152.0], [401.217712, 348.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Isocitric acid lactone (delta mass: 46.042 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_11_T10_NEG:scan:3501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351438", "EXTRACTSCAN": "29899", "SCANS": "29899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-4c20d69681fa07f02088"}, "peaks": [[72.990898, 49.0], [72.991501, 158.0], [72.992104, 279.0], [72.992699, 376.0], [72.993301, 306.0], [72.993896, 181.0], [72.994499, 65.0], [83.012802, 31.0], [83.013496, 42.0], [83.014198, 42.0], [83.0149, 30.0], [85.028503, 38.0], [85.029297, 44.0], [85.029999, 37.0], [87.006798, 51.0], [87.007599, 100.0], [87.0084, 149.0], [87.009102, 138.0], [87.009903, 87.0], [87.010696, 39.0], [111.004898, 92.0], [111.005997, 326.0], [111.007202, 656.0], [111.008301, 999.0], [111.009399, 963.0], [111.010498, 609.0], [111.011597, 281.0], [111.012703, 74.0], [129.018097, 34.0], [129.019501, 35.0], [129.020905, 26.0], [131.044403, 28.0], [131.045807, 37.0], [131.047195, 35.0], [154.994507, 36.0], [154.996307, 72.0], [154.998093, 109.0], [155.0, 101.0], [155.001801, 62.0], [155.003601, 26.0], [157.047699, 32.0], [157.049606, 46.0], [157.051498, 47.0], [157.053299, 35.0], [173.006302, 46.0], [173.008408, 76.0], [173.010605, 79.0], [173.012695, 51.0], [219.174896, 31.0], [219.177994, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 195.0419 Da; putative annotation: N/A; putative formula: C3H9N5O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_F7:scan:833", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351439", "EXTRACTSCAN": "29900", "SCANS": "29900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00m0-5819000000-62b919bc35ad2f693f34"}, "peaks": [[54.269501, 139.0], [55.778999, 141.0], [56.588799, 140.0], [58.920898, 157.0], [64.108101, 154.0], [73.878098, 166.0], [76.235199, 156.0], [82.1436, 154.0], [106.662498, 157.0], [115.299202, 181.0], [116.3591, 190.0], [124.016899, 334.0], [139.040604, 372.0], [140.012497, 183.0], [194.028305, 175.0], [194.3638, 200.0], [225.097794, 174.0], [280.804413, 166.0], [318.072815, 201.0], [333.097412, 999.0], [338.272003, 177.0], [357.806396, 175.0], [363.109192, 295.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Penicillin G; LC-tDDA; CE10 (delta mass: 64.9822 Da; putative annotation: N/A; putative formula: C3NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048169TP96_2Philic_P3c2_01_14236:scan:1799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351440", "EXTRACTSCAN": "29901", "SCANS": "29901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7986000000-6b51a2d67bce0be2d2b9"}, "peaks": [[41.998798, 707.0], [49.466, 127.0], [71.330002, 102.0], [74.007004, 478.0], [91.055801, 130.0], [91.1875, 124.0], [94.068001, 202.0], [96.889603, 205.0], [96.967903, 168.0], [98.980598, 155.0], [104.9487, 164.0], [107.062401, 183.0], [113.071503, 158.0], [116.928299, 127.0], [121.031898, 149.0], [122.976601, 171.0], [149.037994, 109.0], [156.075394, 152.0], [180.029907, 127.0], [186.051193, 161.0], [187.043701, 140.0], [192.050705, 999.0], [193.052795, 121.0], [199.181198, 105.0], [222.071594, 105.0], [223.061707, 180.0], [227.006104, 127.0], [227.114197, 158.0], [244.1194, 133.0], [246.022293, 161.0], [255.115906, 593.0], [256.122986, 208.0], [257.039703, 130.0], [258.03949, 127.0], [260.095795, 105.0], [273.957611, 143.0], [281.055786, 155.0], [289.102203, 341.0], [311.081696, 183.0], [312.089691, 102.0], [313.073395, 158.0], [330.005188, 199.0], [333.090607, 152.0], [354.093506, 217.0], [355.077393, 143.0], [396.136108, 177.0], [397.073212, 137.0], [397.177887, 140.0], [397.227295, 133.0], [398.076599, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydrosorbitol (delta mass: 99.0038 Da; putative annotation: N/A; putative formula: C2HN3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B5_Hilic_neg:scan:1597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351441", "EXTRACTSCAN": "29902", "SCANS": "29902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yi-2900000000-03926b69c4bfb72352b1"}, "peaks": [[61.9874, 520.0], [65.014603, 79.0], [65.998299, 336.0], [69.006897, 65.0], [72.008102, 125.0], [83.0233, 103.0], [93.035301, 109.0], [94.031097, 86.0], [95.0252, 72.0], [97.003197, 87.0], [106.015999, 71.0], [106.040199, 132.0], [107.049896, 127.0], [108.016998, 66.0], [109.043198, 72.0], [110.025398, 62.0], [117.0411, 64.0], [119.023499, 188.0], [119.048103, 396.0], [120.051102, 86.0], [121.037697, 49.0], [122.029099, 54.0], [122.043098, 54.0], [123.023201, 104.0], [123.066597, 142.0], [134.061493, 80.0], [135.020294, 80.0], [135.054398, 57.0], [136.026199, 172.0], [136.049301, 63.0], [137.039597, 150.0], [139.044296, 58.0], [145.0466, 130.0], [148.049393, 48.0], [149.008194, 72.0], [149.045303, 132.0], [150.030106, 54.0], [150.037704, 72.0], [162.029694, 125.0], [162.055206, 63.0], [162.068405, 56.0], [163.037399, 999.0], [164.045303, 50.0], [165.032303, 70.0], [166.066895, 51.0], [180.065704, 837.0], [189.046402, 54.0], [190.025894, 54.0], [202.047501, 238.0], [234.065903, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-pyrazol-3-amine (delta mass: 25.9875 Da; putative annotation: N/A; putative formula: H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_2:scan:1079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351442", "EXTRACTSCAN": "29903", "SCANS": "29903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-3980000000-eb9bf7dbe083b6daf6dd"}, "peaks": [[52.8181, 53.0], [68.0131, 125.0], [78.957901, 241.0], [90.285599, 60.0], [96.967796, 65.0], [100.512299, 51.0], [109.039902, 111.0], [110.023697, 101.0], [136.050995, 288.0], [137.034805, 546.0], [143.059296, 55.0], [148.790497, 52.0], [153.029495, 59.0], [153.147507, 53.0], [208.014297, 71.0], [208.036102, 999.0], [224.571701, 85.0], [267.433685, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 416.1465 Da; putative annotation: N/A; putative formula: C16H25N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A7:scan:925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351443", "EXTRACTSCAN": "29904", "SCANS": "29904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1009-6900000000-3c368b4e963b4f8b1651"}, "peaks": [[53.756199, 60.0], [57.199299, 58.0], [59.0131, 801.0], [59.021599, 64.0], [66.674797, 58.0], [67.040802, 69.0], [71.0131, 498.0], [83.013702, 82.0], [85.029297, 99.0], [87.008499, 112.0], [89.024002, 773.0], [90.633202, 63.0], [91.551804, 58.0], [101.024101, 415.0], [113.024597, 254.0], [119.034897, 181.0], [134.773102, 76.0], [139.004196, 186.0], [139.040405, 65.0], [145.051102, 89.0], [153.019897, 267.0], [154.0271, 631.0], [159.142105, 71.0], [163.952499, 69.0], [168.043396, 250.0], [169.0504, 999.0], [169.063004, 68.0], [201.057495, 81.0], [214.065002, 78.0], [216.079895, 136.0], [247.098404, 104.0], [306.285187, 71.0], [409.151215, 175.0], [421.700592, 80.0], [517.971191, 83.0], [551.20459, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 171.9647 Da; putative annotation: N/A; putative formula: C5O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.990000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_OmnivoreStoolWet:scan:4505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351444", "EXTRACTSCAN": "29905", "SCANS": "29905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-3904000000-56aba62cb757c6dcafae"}, "peaks": [[55.021099, 33.0], [59.013401, 68.0], [63.007801, 34.0], [63.455898, 36.0], [71.013603, 53.0], [75.008499, 110.0], [76.1063, 42.0], [80.6194, 39.0], [85.029297, 192.0], [93.034302, 94.0], [95.014, 49.0], [99.008598, 74.0], [113.0243, 571.0], [117.019501, 44.0], [151.677399, 39.0], [171.066101, 140.0], [171.1026, 118.0], [172.991196, 999.0], [175.024902, 117.0], [185.026993, 39.0], [193.035294, 52.0], [267.088013, 105.0], [312.809906, 43.0], [347.04541, 215.0], [347.094696, 53.0], [347.133789, 149.0], [347.171997, 571.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 108.0687 Da; putative annotation: N/A; putative formula: C6H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_blk_extraction_06:scan:3926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351445", "EXTRACTSCAN": "29906", "SCANS": "29906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2930000000-43361cf38063d1db53f6"}, "peaks": [[65.013199, 154.0], [66.008301, 329.0], [82.039597, 109.0], [106.039803, 999.0], [107.0354, 260.0], [107.042999, 145.0], [121.050903, 96.0], [131.035294, 182.0], [172.087601, 114.0], [198.078903, 111.0], [214.085403, 124.0], [219.447205, 83.0], [225.090897, 96.0], [240.101807, 113.0], [248.967697, 85.0], [266.989594, 84.0], [276.455597, 107.0], [306.125885, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 390.1293 Da; putative annotation: N/A; putative formula: C13H27O11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_GA8_01_8205:scan:363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351446", "EXTRACTSCAN": "29907", "SCANS": "29907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0921100000-3e3467317ccd7ede6560"}, "peaks": [[99.1511, 39.0], [101.018501, 38.0], [111.041496, 110.0], [113.0243, 54.0], [119.037903, 100.0], [131.0495, 109.0], [133.063202, 69.0], [135.043503, 66.0], [137.056305, 74.0], [139.036301, 86.0], [143.037903, 100.0], [149.039307, 108.0], [152.714905, 30.0], [158.662704, 103.0], [161.045593, 999.0], [165.052902, 423.0], [166.060394, 93.0], [167.038101, 81.0], [177.057205, 541.0], [179.055603, 558.0], [183.067596, 127.0], [192.026794, 92.0], [205.050003, 121.0], [221.069702, 176.0], [249.094193, 67.0], [251.052399, 58.0], [258.047913, 78.0], [263.080994, 477.0], [287.081604, 113.0], [317.112305, 69.0], [323.10611, 147.0], [327.10791, 54.0], [341.106689, 136.0], [345.117493, 91.0], [387.138306, 34.0], [400.105286, 78.0], [409.147186, 153.0], [449.140503, 101.0], [471.151489, 171.0], [489.151794, 70.0], [507.176392, 264.0], [568.247192, 64.0], [600.933228, 36.0], [685.209473, 80.0], [685.257812, 119.0], [731.250916, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LSTa (delta mass: 118.4148 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1115.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:758_SFG-WM_n:scan:4798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351447", "EXTRACTSCAN": "29908", "SCANS": "29908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6391000000-4b97975770cfe24e49fe"}, "peaks": [[87.007797, 684.0], [113.0243, 72.0], [117.402496, 69.0], [126.055, 101.0], [142.050797, 91.0], [290.087585, 999.0], [305.037811, 207.0], [496.515991, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 504.4456 Da; putative annotation: N/A; putative formula: C33H61OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091884:EO0323_3c:scan:5188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351448", "EXTRACTSCAN": "29909", "SCANS": "29909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6719004000-f8623ddb31cd445ef463"}, "peaks": [[59.0126, 230.0], [64.5933, 28.0], [69.065102, 32.0], [71.012604, 229.0], [73.028297, 50.0], [78.957703, 121.0], [80.963997, 49.0], [83.012398, 34.0], [89.023102, 217.0], [92.7369, 33.0], [97.028198, 29.0], [101.023102, 158.0], [110.0233, 26.0], [112.039001, 37.0], [113.023003, 127.0], [116.038902, 27.0], [119.033501, 74.0], [125.095901, 130.0], [126.0989, 54.0], [127.309502, 29.0], [142.049393, 37.0], [152.994507, 30.0], [153.446899, 27.0], [154.0495, 167.0], [160.653397, 26.0], [161.044098, 73.0], [166.049698, 32.0], [171.101593, 60.0], [179.054398, 39.0], [187.096298, 73.0], [216.632507, 52.0], [226.820496, 27.0], [241.957001, 31.0], [255.231506, 51.0], [283.263, 52.0], [284.2659, 41.0], [284.578094, 29.0], [333.208801, 52.0], [335.330597, 45.0], [345.296509, 30.0], [350.235504, 999.0], [350.259888, 62.0], [351.239288, 139.0], [364.121704, 40.0], [376.214691, 60.0], [424.144287, 48.0], [436.377197, 101.0], [525.268982, 32.0], [669.148804, 35.0], [683.501709, 684.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 328.2405 Da; putative annotation: N/A; putative formula: C22H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351449", "EXTRACTSCAN": "29910", "SCANS": "29910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066s-9616100000-ec5a97697f81f527cce4"}, "peaks": [[57.033901, 78.0], [59.013199, 582.0], [61.987701, 49.0], [69.033997, 84.0], [71.013298, 213.0], [73.028999, 118.0], [78.958504, 44.0], [83.049896, 45.0], [85.029198, 64.0], [95.050102, 512.0], [97.029404, 184.0], [107.044701, 206.0], [109.057503, 76.0], [119.034698, 46.0], [121.014, 38.0], [121.0504, 65.0], [123.029503, 48.0], [123.066002, 35.0], [125.045799, 77.0], [133.051193, 41.0], [135.030396, 52.0], [137.046707, 133.0], [139.062103, 52.0], [149.048096, 34.0], [152.982697, 35.0], [161.048294, 222.0], [163.063705, 65.0], [171.070099, 34.0], [173.0867, 39.0], [175.065704, 107.0], [187.066696, 32.0], [199.067703, 31.0], [207.168503, 46.0], [209.089401, 48.0], [215.064407, 57.0], [217.081497, 40.0], [237.181305, 52.0], [243.136795, 31.0], [259.206696, 60.0], [287.202087, 33.0], [311.237396, 47.0], [317.212097, 999.0], [318.21579, 115.0], [335.223785, 53.0], [341.248291, 93.0], [383.258087, 64.0], [437.269501, 82.0], [455.279388, 165.0], [456.283508, 35.0], [491.300903, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Piperolactam B (delta mass: 59.0231 Da; putative annotation: N/A; putative formula: C2H5NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Da.gl._1-E,6_01_16859:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351450", "EXTRACTSCAN": "29911", "SCANS": "29911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0295000000-ac8b106530ff997a3f6e"}, "peaks": [[62.441502, 107.0], [80.036797, 115.0], [100.2845, 98.0], [117.569702, 92.0], [149.781097, 107.0], [152.285995, 127.0], [166.060501, 133.0], [172.092606, 147.0], [176.034698, 133.0], [180.061996, 162.0], [187.065399, 130.0], [193.085205, 92.0], [203.071594, 133.0], [205.043594, 136.0], [207.064804, 124.0], [208.042297, 92.0], [211.723297, 90.0], [217.168594, 115.0], [219.124496, 101.0], [219.641907, 92.0], [221.122192, 173.0], [223.033203, 118.0], [223.087799, 98.0], [227.039795, 92.0], [230.968399, 92.0], [235.078598, 110.0], [239.978104, 121.0], [243.110199, 98.0], [250.075806, 124.0], [251.061905, 165.0], [252.046799, 505.0], [255.038696, 107.0], [262.019104, 121.0], [262.064789, 136.0], [263.065094, 208.0], [265.124695, 98.0], [270.183411, 110.0], [279.064514, 479.0], [282.087891, 107.0], [294.068298, 95.0], [295.066101, 341.0], [307.066803, 381.0], [309.161011, 136.0], [322.090698, 211.0], [323.056702, 999.0], [324.065186, 90.0], [338.081207, 269.0], [351.22229, 139.0], [352.211792, 170.0], [353.220398, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamyltyrosine (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_20_metabolomics_neg:scan:1189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351451", "EXTRACTSCAN": "29912", "SCANS": "29912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-1900000000-c2afec318bd3e9c9dcac"}, "peaks": [[50.4193, 63.0], [66.300697, 51.0], [78.571602, 69.0], [94.229401, 74.0], [127.050598, 183.0], [128.034302, 551.0], [163.039993, 103.0], [167.044998, 75.0], [170.045593, 92.0], [180.065994, 999.0], [273.09079, 72.0], [291.098694, 133.0], [333.108093, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 98.0369 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351452", "EXTRACTSCAN": "29913", "SCANS": "29913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g0i-6971000000-0e17910129085a5ea0e7"}, "peaks": [[59.013, 148.0], [71.012901, 194.0], [72.992104, 230.0], [73.028702, 101.0], [75.007797, 714.0], [83.0131, 125.0], [83.049103, 49.0], [85.028603, 140.0], [87.007797, 274.0], [97.028198, 55.0], [99.007797, 97.0], [99.044296, 74.0], [100.0392, 72.0], [101.0233, 231.0], [110.024002, 71.0], [111.008003, 83.0], [111.044701, 66.0], [113.023804, 167.0], [117.017998, 60.0], [122.060402, 129.0], [125.024002, 48.0], [127.039101, 64.0], [129.018799, 177.0], [131.034302, 113.0], [137.023697, 50.0], [138.055801, 56.0], [139.039307, 949.0], [139.0513, 53.0], [143.0345, 120.0], [150.091995, 98.0], [151.087402, 48.0], [156.066299, 89.0], [165.067001, 83.0], [171.065598, 56.0], [190.123505, 139.0], [191.069504, 55.0], [192.063705, 50.0], [218.1185, 999.0], [218.141205, 53.0], [220.105392, 172.0], [220.133102, 81.0], [247.145996, 155.0], [250.145096, 616.0], [261.123505, 87.0], [279.093903, 98.0], [279.134796, 117.0], [291.071106, 93.0], [305.114288, 99.0], [323.084412, 265.0], [323.124695, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 309.1218 Da; putative annotation: N/A; putative formula: C8H19N7O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:14_Lab_33_A15M_Neg_MS2_2_28_07_2021:scan:1740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351453", "EXTRACTSCAN": "29914", "SCANS": "29914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0011390000-e1b0787a8cf1d66ce35e"}, "peaks": [[227.105896, 276.0], [278.111511, 276.0], [292.132507, 149.0], [293.088989, 149.0], [293.123993, 149.0], [293.157104, 149.0], [296.178711, 149.0], [297.099609, 149.0], [298.229889, 149.0], [300.091888, 149.0], [304.123291, 149.0], [306.037506, 149.0], [306.112488, 149.0], [306.162415, 149.0], [308.122406, 149.0], [310.059906, 149.0], [312.167603, 149.0], [312.209015, 149.0], [313.18161, 149.0], [314.076111, 149.0], [314.181, 149.0], [432.2164, 276.0], [474.1828, 276.0], [474.187195, 276.0], [474.209412, 425.0], [476.164703, 276.0], [476.169098, 425.0], [476.178009, 425.0], [476.189209, 276.0], [476.19809, 276.0], [476.204712, 850.0], [520.113586, 276.0], [520.122925, 276.0], [520.155518, 999.0], [520.162476, 425.0], [520.167175, 574.0], [520.174072, 574.0], [520.178772, 276.0], [520.183411, 574.0], [520.192688, 850.0], [520.197388, 701.0], [520.204407, 701.0], [520.213684, 276.0], [520.223022, 574.0], [520.227722, 425.0], [520.22998, 425.0], [520.234619, 276.0], [520.239319, 276.0], [520.241577, 276.0], [520.26947, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribose (delta mass: 102.0345 Da; putative annotation: N/A; putative formula: C3H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_10_T10_NEG:scan:3989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351454", "EXTRACTSCAN": "29915", "SCANS": "29915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-9450000000-232ca210a0766c2761f2"}, "peaks": [[59.0131, 133.0], [59.0135, 137.0], [59.013901, 88.0], [71.012497, 182.0], [71.0131, 294.0], [71.013702, 329.0], [71.014198, 225.0], [71.014801, 115.0], [89.022598, 118.0], [89.023399, 219.0], [89.0242, 313.0], [89.025002, 276.0], [89.025803, 166.0], [99.922798, 132.0], [99.923698, 397.0], [99.924599, 718.0], [99.925598, 999.0], [99.926498, 847.0], [99.927498, 508.0], [99.928398, 191.0], [101.023003, 92.0], [101.024002, 140.0], [101.024902, 138.0], [101.025902, 88.0], [119.035004, 95.0], [133.015198, 95.0], [150.013901, 225.0], [150.015701, 456.0], [150.017395, 700.0], [150.019196, 691.0], [150.020905, 441.0], [150.022705, 207.0], [206.958099, 90.0], [206.960907, 124.0], [206.963806, 104.0], [232.934006, 104.0], [232.937393, 182.0], [232.940796, 242.0], [232.944199, 192.0], [232.947495, 113.0], [250.945206, 192.0], [250.949005, 306.0], [250.952698, 329.0], [250.956497, 221.0], [250.960297, 112.0], [251.069504, 175.0], [251.073196, 299.0], [251.076996, 387.0], [251.080795, 301.0], [251.084595, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 474.3196 Da; putative annotation: N/A; putative formula: C25H46O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087692:DOM_Interlab-LCMS_Lab19_A45M_Neg_MS2_rep2:scan:3054", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351455", "EXTRACTSCAN": "29916", "SCANS": "29916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-4694100000-46956bc16fbafc25bd2c"}, "peaks": [[68.995796, 18.0], [71.013802, 167.0], [73.029503, 35.0], [83.013802, 24.0], [85.029404, 31.0], [87.008698, 66.0], [89.024399, 260.0], [97.029503, 37.0], [97.065804, 18.0], [99.008698, 12.0], [99.045097, 15.0], [101.024399, 275.0], [111.045097, 11.0], [112.985603, 68.0], [113.024399, 120.0], [113.060799, 15.0], [119.035004, 115.0], [125.024399, 103.0], [126.904999, 19.0], [131.035004, 15.0], [133.050507, 11.0], [139.0401, 11.0], [143.035004, 50.0], [161.045502, 61.0], [179.056107, 57.0], [185.045395, 12.0], [202.078796, 64.0], [217.071701, 13.0], [221.066498, 20.0], [235.082199, 118.0], [245.066299, 10.0], [253.092896, 29.0], [255.232895, 999.0], [256.236298, 19.0], [263.076996, 23.0], [287.076904, 22.0], [305.087799, 25.0], [323.098389, 14.0], [379.124115, 10.0], [397.13501, 636.0], [398.138794, 11.0], [415.145599, 264.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 236.0918 Da; putative annotation: N/A; putative formula: C11H8N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "739.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS316:20101205_30_neg_33:scan:683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351456", "EXTRACTSCAN": "29917", "SCANS": "29917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0014390000-8dc3c3cc5ced24489c7f"}, "peaks": [[196.957993, 38.0], [208.558701, 14.0], [221.066696, 97.0], [224.466797, 16.0], [239.178207, 14.0], [243.326294, 14.0], [253.092697, 75.0], [263.076202, 53.0], [281.76181, 16.0], [311.457092, 14.0], [333.989105, 16.0], [341.108612, 45.0], [349.112213, 50.0], [357.777405, 18.0], [383.119202, 456.0], [384.121185, 53.0], [397.134613, 98.0], [415.145508, 449.0], [416.151794, 41.0], [425.129913, 75.0], [478.267914, 19.0], [509.995392, 17.0], [545.178101, 66.0], [546.178101, 18.0], [559.188293, 999.0], [560.191711, 184.0], [577.19812, 183.0], [578.204224, 19.0], [661.019897, 15.0], [676.667114, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100890 D-(+)-Raffinose|Gal(alpha1-6)Glc(alpha1-2beta)Fruf|6G-alpha-D-galactosylsucrose|Raffinose|Gossypose|Melitose|Melitriose (delta mass: 21.0033 Da; putative annotation: N/A; putative formula: C2H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "524.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:4019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351457", "EXTRACTSCAN": "29918", "SCANS": "29918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1513190000-7fd7f7d4afba63eb8553"}, "peaks": [[71.0112, 201.0], [89.023102, 112.0], [101.025398, 199.0], [131.037292, 136.0], [143.036606, 190.0], [161.046707, 352.0], [179.060394, 186.0], [221.067505, 177.0], [295.128204, 204.0], [323.09549, 143.0], [377.181213, 385.0], [383.111786, 78.0], [384.125885, 78.0], [434.141113, 248.0], [503.156097, 178.0], [524.148376, 182.0], [524.222229, 363.0], [524.273193, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 112.0459 Da; putative annotation: N/A; putative formula: C5H8N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085657:QC_6:scan:1787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351458", "EXTRACTSCAN": "29919", "SCANS": "29919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-0681900000-cdb3fafcec5f7c9296c5"}, "peaks": [[59.009998, 43.0], [69.030197, 15.0], [80.046097, 13.0], [92.301201, 21.0], [94.060997, 14.0], [106.060799, 55.0], [111.039597, 104.0], [122.055199, 189.0], [132.0392, 98.0], [134.054794, 49.0], [145.0466, 13.0], [146.054199, 43.0], [150.048904, 20.0], [152.064606, 299.0], [155.028, 166.0], [158.053894, 12.0], [160.033295, 70.0], [174.048599, 60.0], [174.084595, 23.0], [184.068497, 67.0], [186.047897, 33.0], [188.062393, 16.0], [202.079193, 130.0], [211.114105, 12.0], [216.058105, 19.0], [223.078705, 120.0], [224.085403, 14.0], [228.057205, 53.0], [236.085007, 15.0], [239.109802, 254.0], [240.112793, 22.0], [244.088593, 16.0], [249.056396, 13.0], [251.073395, 14.0], [267.10379, 94.0], [279.103485, 16.0], [297.113312, 999.0], [298.117188, 52.0], [323.090515, 86.0], [325.107788, 49.0], [341.10321, 16.0], [353.137787, 12.0], [367.15271, 19.0], [381.129486, 35.0], [393.1297, 46.0], [411.141113, 113.0], [425.15741, 15.0], [453.149994, 995.0], [454.153687, 87.0], [497.138092, 674.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 298.1212 Da; putative annotation: N/A; putative formula: C11H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_7:scan:2685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351459", "EXTRACTSCAN": "29920", "SCANS": "29920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ai-9321100000-c72c84f9c4c4227c1753"}, "peaks": [[57.033501, 171.0], [59.012798, 274.0], [71.012802, 123.0], [72.992302, 122.0], [73.028503, 771.0], [75.007896, 158.0], [78.958099, 154.0], [79.956398, 569.0], [80.964104, 999.0], [85.028503, 151.0], [87.008003, 181.0], [87.044197, 102.0], [94.979797, 107.0], [95.049301, 111.0], [97.028603, 186.0], [99.007896, 162.0], [99.044098, 108.0], [101.023399, 136.0], [107.049103, 112.0], [111.007896, 160.0], [113.023499, 174.0], [121.065102, 118.0], [123.044296, 144.0], [125.023804, 139.0], [125.060097, 108.0], [137.059998, 163.0], [139.039703, 104.0], [139.075607, 105.0], [149.060196, 116.0], [161.060699, 104.0], [163.075897, 111.0], [189.091599, 115.0], [215.1082, 104.0], [225.128494, 115.0], [241.123505, 135.0], [253.123199, 149.0], [257.117706, 106.0], [269.118408, 113.0], [285.149689, 169.0], [297.112915, 134.0], [297.148712, 111.0], [301.144714, 124.0], [329.139709, 176.0], [329.177002, 118.0], [373.127014, 159.0], [373.171112, 211.0], [417.160004, 124.0], [449.151215, 136.0], [449.185211, 153.0], [461.143799, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 15.9664 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_Meconium:scan:3836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351460", "EXTRACTSCAN": "29921", "SCANS": "29921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3902000000-186d508e7a126c9a41fb"}, "peaks": [[51.210999, 80.0], [52.301601, 86.0], [59.013699, 134.0], [64.321098, 109.0], [72.992897, 260.0], [75.401901, 100.0], [85.029297, 183.0], [86.0326, 111.0], [86.4533, 96.0], [113.024399, 999.0], [114.027603, 538.0], [133.014603, 214.0], [160.755402, 101.0], [167.035507, 357.0], [168.038696, 326.0], [175.024902, 115.0], [196.698395, 108.0], [199.3647, 130.0], [231.866699, 112.0], [283.864288, 118.0], [310.090912, 129.0], [310.598114, 331.0], [312.180389, 110.0], [344.075592, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 74.1826 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_BG_B_P_RVR0120_L_055_NEG_09Oct16_Lola-WCSH8005:scan:1013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351461", "EXTRACTSCAN": "29922", "SCANS": "29922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0290000000-4f2812b60b1da29e827a"}, "peaks": [[87.0746, 28.0], [97.091202, 47.0], [99.200897, 29.0], [109.358902, 20.0], [111.193604, 24.0], [113.161903, 29.0], [115.514999, 26.0], [121.198196, 18.0], [123.176201, 63.0], [127.1791, 89.0], [137.248001, 59.0], [139.134293, 130.0], [149.336395, 27.0], [155.204193, 43.0], [163.1651, 20.0], [165.141006, 50.0], [167.073807, 25.0], [169.191299, 34.0], [171.312103, 38.0], [177.222198, 33.0], [179.407303, 56.0], [181.069397, 83.0], [193.222198, 12.0], [195.330093, 66.0], [199.2453, 26.0], [201.204102, 96.0], [205.191696, 38.0], [207.370605, 45.0], [209.082596, 68.0], [211.329102, 161.0], [215.179596, 16.0], [221.319901, 214.0], [223.160095, 104.0], [225.173706, 175.0], [237.314102, 23.0], [238.084702, 32.0], [239.276398, 999.0], [241.242203, 57.0], [256.130615, 59.0], [265.169586, 722.0], [282.350189, 36.0], [283.418213, 244.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 119.0501 Da; putative annotation: N/A; putative formula: C4H10NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_blkLCMS_02:scan:2946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351462", "EXTRACTSCAN": "29923", "SCANS": "29923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-3932000000-3fb976e7cf21db198984"}, "peaks": [[65.013, 207.0], [66.0084, 288.0], [70.038498, 100.0], [82.039497, 95.0], [85.075996, 92.0], [106.039902, 999.0], [107.035202, 226.0], [131.035202, 197.0], [145.050995, 149.0], [171.0672, 138.0], [172.061401, 132.0], [193.104904, 98.0], [198.592102, 120.0], [222.079102, 121.0], [225.091003, 97.0], [238.0858, 152.0], [249.090393, 131.0], [251.105499, 100.0], [275.104706, 136.0], [290.116791, 154.0], [317.126099, 233.0], [344.139313, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 428.1832 Da; putative annotation: N/A; putative formula: C19H33N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A3:scan:1005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351463", "EXTRACTSCAN": "29924", "SCANS": "29924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-9700000000-f70b4f053e96d7809130"}, "peaks": [[58.717098, 49.0], [59.0131, 236.0], [61.815102, 44.0], [71.013199, 173.0], [83.146103, 49.0], [85.029099, 67.0], [89.024101, 999.0], [92.608101, 51.0], [99.008598, 132.0], [101.0242, 256.0], [102.346001, 56.0], [131.035095, 233.0], [141.258499, 60.0], [145.024902, 59.0], [145.039902, 59.0], [149.045502, 629.0], [161.044403, 75.0], [176.815094, 58.0], [191.056503, 101.0], [228.920593, 73.0], [365.529694, 69.0], [391.291504, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 254.2028 Da; putative annotation: N/A; putative formula: C13H27N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Contacto:scan:4372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351464", "EXTRACTSCAN": "29925", "SCANS": "29925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004s-9000300000-81c1c9381b0260835635"}, "peaks": [[51.4529, 40.0], [57.034, 128.0], [57.624401, 40.0], [59.013401, 53.0], [63.4133, 40.0], [71.013298, 198.0], [71.929298, 42.0], [72.992699, 70.0], [75.008499, 999.0], [78.859901, 42.0], [82.218102, 46.0], [83.013199, 49.0], [85.029297, 741.0], [85.592102, 41.0], [87.008797, 45.0], [93.705299, 43.0], [95.013199, 57.0], [96.959396, 93.0], [99.007797, 47.0], [113.024002, 186.0], [170.853897, 39.0], [251.576401, 44.0], [254.207596, 49.0], [271.206085, 66.0], [449.252411, 994.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 282.112 Da; putative annotation: N/A; putative formula: C15H14N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B5:scan:1915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351465", "EXTRACTSCAN": "29926", "SCANS": "29926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9857700000-0bdc969996e5fb3f00b4"}, "peaks": [[57.034901, 82.0], [59.014099, 167.0], [71.014297, 59.0], [72.993401, 153.0], [73.0299, 103.0], [80.965599, 68.0], [83.050598, 55.0], [85.030098, 62.0], [87.009102, 168.0], [87.045502, 66.0], [95.050697, 56.0], [96.960899, 49.0], [99.045303, 91.0], [101.024803, 60.0], [109.066803, 55.0], [111.045601, 99.0], [113.061798, 57.0], [115.040298, 52.0], [125.061798, 67.0], [127.040604, 47.0], [135.082306, 55.0], [137.0616, 54.0], [139.040802, 46.0], [139.077103, 74.0], [151.077805, 54.0], [153.092606, 45.0], [163.113602, 54.0], [165.093201, 50.0], [167.072403, 47.0], [177.093399, 62.0], [177.129807, 55.0], [179.072098, 58.0], [179.108795, 47.0], [203.108704, 50.0], [203.145401, 74.0], [207.1035, 52.0], [221.119904, 65.0], [221.156204, 94.0], [247.1353, 91.0], [265.108185, 51.0], [265.145386, 152.0], [291.124603, 102.0], [291.162415, 45.0], [309.135406, 174.0], [327.1492, 97.0], [335.114685, 74.0], [353.122009, 210.0], [371.131012, 195.0], [397.109192, 272.0], [415.119812, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 272.1777 Da; putative annotation: N/A; putative formula: C18H24O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ66_neg_1:scan:3005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351466", "EXTRACTSCAN": "29927", "SCANS": "29927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avj-9523400000-18551210aafcdbf09d66"}, "peaks": [[57.0336, 303.0], [59.012901, 459.0], [71.012802, 196.0], [71.049103, 165.0], [72.992104, 168.0], [73.028603, 273.0], [78.918098, 153.0], [79.956596, 138.0], [80.915901, 145.0], [85.028198, 194.0], [87.007797, 250.0], [87.0439, 172.0], [96.9589, 530.0], [97.065002, 107.0], [99.044098, 109.0], [109.064697, 142.0], [113.023903, 161.0], [113.059998, 134.0], [115.039101, 119.0], [116.927399, 140.0], [123.080803, 140.0], [125.060402, 120.0], [126.904099, 163.0], [127.038803, 135.0], [135.080902, 129.0], [137.059799, 112.0], [137.096207, 115.0], [139.0746, 106.0], [147.0811, 108.0], [149.096497, 109.0], [151.111893, 117.0], [163.111801, 184.0], [205.088303, 108.0], [213.129898, 113.0], [225.203003, 137.0], [245.154297, 122.0], [257.15451, 123.0], [271.17099, 141.0], [289.181, 106.0], [289.218292, 108.0], [307.155914, 133.0], [315.196503, 192.0], [315.234009, 120.0], [333.207092, 184.0], [359.182312, 188.0], [359.224609, 279.0], [377.236603, 191.0], [421.227509, 410.0], [447.205292, 189.0], [465.215515, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 328.1156 Da; putative annotation: Aucubin; putative formula: C15H20O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_101RM_GW-9591-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run996:scan:2406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351467", "EXTRACTSCAN": "29928", "SCANS": "29928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7940000000-ddfd74f7ca13b17fb388"}, "peaks": [[50.747101, 59.0], [53.640499, 43.0], [58.005299, 45.0], [59.013199, 266.0], [61.188702, 42.0], [69.034103, 75.0], [71.013298, 524.0], [72.992798, 79.0], [73.028603, 58.0], [78.140701, 56.0], [81.033997, 64.0], [83.049896, 190.0], [87.008102, 57.0], [89.024101, 435.0], [93.034599, 114.0], [101.0242, 93.0], [121.029404, 683.0], [123.045303, 999.0], [125.024399, 297.0], [149.045502, 172.0], [152.011307, 64.0], [161.025208, 83.0], [193.387299, 53.0], [214.514404, 56.0], [226.950394, 60.0], [233.0672, 151.0], [293.087891, 988.0], [416.587311, 59.0], [417.141113, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 110.0424 Da; putative annotation: N/A; putative formula: C5H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_91RZM_GW-4579-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run573:scan:2879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351468", "EXTRACTSCAN": "29929", "SCANS": "29929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2610900000-19d94f9f09c468dfc6be"}, "peaks": [[59.013199, 84.0], [71.013397, 106.0], [73.028999, 36.0], [83.013496, 31.0], [83.049896, 46.0], [85.029198, 38.0], [89.0243, 33.0], [93.035004, 12.0], [99.008698, 20.0], [101.024399, 142.0], [103.040703, 18.0], [109.029404, 59.0], [111.044998, 82.0], [113.0243, 75.0], [121.0289, 24.0], [123.045097, 381.0], [125.024399, 22.0], [137.024399, 30.0], [143.0354, 19.0], [151.004501, 18.0], [155.034897, 96.0], [159.030502, 16.0], [161.045593, 146.0], [163.061401, 13.0], [169.014404, 37.0], [273.098694, 11.0], [277.128998, 181.0], [285.098389, 52.0], [317.087006, 24.0], [423.129089, 147.0], [423.186096, 999.0], [447.136108, 13.0], [483.189392, 512.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULOSE (delta mass: 65.0611 Da; putative annotation: N/A; putative formula: C5H7NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM3_I49:scan:737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351469", "EXTRACTSCAN": "29930", "SCANS": "29930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-3920000000-7bec8d72145223e45a19"}, "peaks": [[55.019199, 22.0], [59.015099, 432.0], [60.017899, 46.0], [60.0228, 69.0], [66.0345, 36.0], [70.031303, 125.0], [77.040001, 52.0], [80.917099, 27.0], [82.029099, 81.0], [84.008797, 55.0], [84.045403, 27.0], [85.067299, 83.0], [87.008904, 181.0], [91.053596, 85.0], [94.029602, 130.0], [96.008698, 234.0], [97.017303, 59.0], [97.042099, 118.0], [98.024399, 177.0], [110.025101, 63.0], [110.058998, 157.0], [111.022301, 126.0], [124.041603, 133.0], [125.036201, 167.0], [125.0532, 67.0], [126.038696, 302.0], [130.085495, 102.0], [135.055603, 139.0], [137.036102, 367.0], [142.065002, 999.0], [153.0681, 517.0], [154.070099, 556.0], [156.081696, 242.0], [156.102203, 979.0], [174.063705, 197.0], [179.052704, 120.0], [180.085999, 160.0], [183.059998, 202.0], [184.040894, 202.0], [196.072296, 42.0], [200.076096, 169.0], [200.094604, 253.0], [226.062897, 179.0], [226.085999, 426.0], [244.080505, 513.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 226.0999 Da; putative annotation: N/A; putative formula: C8H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_6:scan:3176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351470", "EXTRACTSCAN": "29931", "SCANS": "29931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-9710000000-9e5117a312a5e1d533f1"}, "peaks": [[57.0336, 142.0], [59.012901, 207.0], [71.012901, 160.0], [72.992203, 211.0], [73.028503, 999.0], [75.007599, 285.0], [78.958099, 108.0], [79.956398, 307.0], [80.964203, 498.0], [81.033501, 152.0], [83.012901, 120.0], [83.0495, 114.0], [85.028503, 170.0], [87.007896, 213.0], [87.044197, 157.0], [95.049202, 151.0], [97.028503, 239.0], [99.007797, 241.0], [99.043999, 179.0], [101.023399, 216.0], [107.049202, 121.0], [109.065002, 139.0], [111.007896, 164.0], [111.044403, 161.0], [113.023598, 200.0], [115.039001, 119.0], [116.927597, 201.0], [121.0653, 124.0], [123.044502, 186.0], [125.023697, 121.0], [125.059799, 125.0], [126.9039, 105.0], [127.0392, 136.0], [137.060104, 171.0], [139.039001, 145.0], [149.060303, 139.0], [151.0392, 128.0], [153.054596, 136.0], [157.050003, 123.0], [161.060699, 151.0], [163.0755, 117.0], [165.055405, 181.0], [175.075897, 129.0], [179.070908, 136.0], [193.086502, 122.0], [219.662399, 294.0], [243.102005, 109.0], [273.11261, 115.0], [303.158295, 115.0], [567.183716, 331.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 222.1619 Da; putative annotation: N/A; putative formula: C14H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_B3:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351471", "EXTRACTSCAN": "29932", "SCANS": "29932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-7911000000-dd2931291e7ce42cdae1"}, "peaks": [[57.033901, 113.0], [57.724701, 131.0], [57.768799, 113.0], [58.175701, 112.0], [59.013199, 999.0], [61.2733, 117.0], [68.545403, 123.0], [71.013298, 620.0], [73.0289, 386.0], [75.358597, 125.0], [83.049896, 144.0], [85.029198, 365.0], [87.008102, 141.0], [87.044899, 343.0], [89.023903, 272.0], [95.049797, 171.0], [99.008499, 210.0], [99.045097, 275.0], [101.024399, 385.0], [109.065498, 261.0], [111.081596, 249.0], [113.024696, 303.0], [115.039902, 191.0], [115.374001, 132.0], [125.060699, 327.0], [125.097298, 484.0], [127.075996, 176.0], [129.055893, 202.0], [129.091705, 121.0], [131.035507, 141.0], [141.055603, 157.0], [141.0923, 260.0], [149.573395, 141.0], [155.107803, 170.0], [157.087906, 168.0], [159.461594, 141.0], [162.118698, 135.0], [169.087204, 209.0], [171.102402, 317.0], [173.081299, 172.0], [187.098206, 768.0], [201.113403, 208.0], [211.099792, 151.0], [214.514893, 146.0], [225.115295, 155.0], [281.175415, 162.0], [371.207489, 820.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 222.0378 Da; putative annotation: N/A; putative formula: C7H10O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:26_2_scab_M_SAMPLE_KO_YMS_14_C2_Neg:scan:199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351472", "EXTRACTSCAN": "29933", "SCANS": "29933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9721000000-29cc591e4880d252627e"}, "peaks": [[71.012299, 716.0], [72.9916, 294.0], [73.028, 232.0], [82.405602, 96.0], [85.028198, 250.0], [87.007301, 999.0], [89.022903, 510.0], [95.012497, 163.0], [97.027901, 142.0], [99.007202, 415.0], [101.023003, 481.0], [103.002098, 232.0], [105.017998, 153.0], [110.846497, 137.0], [113.022697, 665.0], [117.017799, 374.0], [129.018204, 168.0], [141.018402, 379.0], [143.033997, 129.0], [143.470596, 103.0], [159.028503, 205.0], [177.039597, 185.0], [203.019104, 242.0], [205.0345, 251.0], [223.045593, 145.0], [251.787704, 111.0], [277.8573, 118.0], [287.875214, 116.0], [352.697693, 123.0], [383.081604, 608.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 227.1847 Da; putative annotation: N/A; putative formula: C9H21N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200517_neg_2:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351473", "EXTRACTSCAN": "29934", "SCANS": "29934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-0729000000-9c9ae7799fbdd06c209e"}, "peaks": [[87.007103, 19.0], [88.038902, 32.0], [96.007599, 17.0], [96.957901, 25.0], [101.022903, 20.0], [104.033897, 22.0], [113.033798, 21.0], [113.070198, 35.0], [114.054199, 63.0], [116.070198, 393.0], [126.054298, 57.0], [129.1017, 59.0], [130.085907, 647.0], [130.095901, 34.0], [137.059296, 22.0], [140.070297, 70.0], [169.096893, 28.0], [185.092407, 41.0], [185.164795, 168.0], [191.1064, 32.0], [198.123901, 36.0], [207.101593, 23.0], [212.139297, 26.0], [226.156693, 65.0], [229.154495, 36.0], [237.134796, 17.0], [240.171295, 18.0], [252.135803, 20.0], [254.162201, 26.0], [268.177612, 23.0], [279.08609, 16.0], [279.121094, 19.0], [280.165802, 36.0], [299.245087, 326.0], [309.264587, 29.0], [313.002899, 18.0], [323.112091, 20.0], [323.171692, 26.0], [339.12851, 27.0], [341.123291, 38.0], [341.183899, 87.0], [343.235687, 93.0], [355.198486, 131.0], [367.104889, 26.0], [368.230011, 251.0], [385.0755, 77.0], [385.118713, 121.0], [385.152191, 31.0], [385.210999, 80.0], [385.256287, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 9-Phenyl-1-(2,4,6-trihydroxyphenyl)nonan-1-one (delta mass: 69.0218 Da; putative annotation: N/A; putative formula: C3H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-65:scan:1597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351474", "EXTRACTSCAN": "29935", "SCANS": "29935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0119100000-fe7e9e9015aa25f512ee"}, "peaks": [[59.587898, 25.0], [59.591099, 37.0], [61.987999, 30.0], [98.024696, 49.0], [112.040497, 64.0], [115.920799, 34.0], [116.928596, 29.0], [124.040298, 59.0], [126.019501, 95.0], [162.019897, 28.0], [171.102707, 37.0], [209.118195, 32.0], [231.139099, 32.0], [271.061493, 28.0], [279.068787, 50.0], [279.176208, 14.0], [283.1698, 208.0], [284.173615, 49.0], [295.169312, 109.0], [304.982086, 239.0], [306.188202, 13.0], [307.15799, 16.0], [310.1474, 30.0], [311.165009, 47.0], [322.145508, 18.0], [322.180908, 440.0], [323.187103, 73.0], [324.161407, 14.0], [324.196411, 134.0], [324.990295, 31.0], [325.179596, 25.0], [341.179108, 57.0], [348.196899, 130.0], [349.199188, 31.0], [350.175598, 14.0], [350.213715, 35.0], [351.185486, 15.0], [362.95401, 14.0], [363.127594, 33.0], [366.132111, 30.0], [366.170013, 59.0], [366.207306, 999.0], [367.211212, 246.0], [368.182007, 100.0], [368.22699, 93.0], [392.189789, 15.0], [408.992401, 25.0], [409.265594, 23.0], [410.150909, 14.0], [410.198395, 308.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 194.0219 Da; putative annotation: N/A; putative formula: C2H6N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:3-SIR12d:scan:5578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351475", "EXTRACTSCAN": "29936", "SCANS": "29936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9414000000-87ab82b5dcfcd677c82b"}, "peaks": [[57.033001, 44.0], [58.004398, 33.0], [59.0089, 10.0], [59.012199, 819.0], [59.014599, 11.0], [71.012199, 239.0], [72.991402, 35.0], [75.007004, 12.0], [83.012199, 13.0], [84.020203, 20.0], [85.027802, 517.0], [86.031097, 88.0], [87.007004, 16.0], [87.0317, 52.0], [89.022697, 270.0], [92.190697, 14.0], [95.012398, 15.0], [96.958397, 116.0], [99.007103, 15.0], [101.022797, 219.0], [103.0019, 12.0], [113.022797, 113.0], [119.033401, 99.0], [129.018005, 45.0], [147.028397, 24.0], [147.079605, 12.0], [149.032898, 12.0], [163.111496, 594.0], [191.018494, 82.0], [192.021896, 27.0], [193.022202, 58.0], [207.101807, 140.0], [209.029205, 115.0], [210.033295, 42.0], [211.033905, 86.0], [225.112106, 11.0], [289.111511, 21.0], [307.122101, 235.0], [387.166199, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 66.0472 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C11:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351476", "EXTRACTSCAN": "29937", "SCANS": "29937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c0-6930000000-aca889b3035d7fcc5e8b"}, "peaks": [[57.034, 79.0], [59.013199, 353.0], [69.033897, 30.0], [71.0131, 77.0], [71.0494, 63.0], [72.9925, 39.0], [73.0289, 41.0], [75.008202, 943.0], [81.033897, 32.0], [81.070503, 42.0], [83.049797, 72.0], [85.028999, 48.0], [87.008202, 38.0], [87.044701, 172.0], [95.050003, 28.0], [97.029198, 83.0], [97.065498, 64.0], [99.044899, 85.0], [101.024498, 28.0], [101.060501, 57.0], [109.065498, 34.0], [111.008301, 24.0], [111.081497, 292.0], [113.024101, 31.0], [113.060898, 43.0], [115.0401, 108.0], [115.076302, 53.0], [123.045403, 25.0], [125.060799, 194.0], [125.097198, 182.0], [127.076202, 75.0], [129.019104, 24.0], [141.091904, 36.0], [142.962097, 30.0], [143.106995, 24.0], [151.039993, 60.0], [151.112198, 28.0], [169.050598, 155.0], [169.086899, 61.0], [171.065994, 34.0], [173.082108, 999.0], [185.118301, 49.0], [187.097794, 109.0], [187.134201, 229.0], [202.9487, 89.0], [213.077194, 54.0], [213.113297, 76.0], [216.076004, 26.0], [231.088303, 361.0], [231.123993, 521.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 147.957 Da; putative annotation: N/A; putative formula: C4H5PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:5369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351477", "EXTRACTSCAN": "29938", "SCANS": "29938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-4980000000-245289305d2cfd533094"}, "peaks": [[59.012402, 239.0], [71.012497, 115.0], [72.991501, 98.0], [73.028198, 23.0], [75.007301, 84.0], [78.957497, 51.0], [85.028099, 188.0], [87.007202, 46.0], [89.022797, 80.0], [94.923302, 74.0], [95.012299, 79.0], [99.007103, 55.0], [101.022697, 66.0], [103.001999, 50.0], [103.918297, 46.0], [113.022697, 421.0], [114.054497, 41.0], [116.926697, 46.0], [117.017197, 29.0], [119.048599, 23.0], [121.064598, 51.0], [124.005699, 35.0], [146.918793, 32.0], [165.054001, 71.0], [168.040695, 24.0], [175.0224, 85.0], [176.986603, 298.0], [179.033203, 505.0], [179.051498, 38.0], [187.107407, 28.0], [197.929794, 29.0], [198.9375, 201.0], [198.990402, 35.0], [205.932098, 26.0], [216.949295, 56.0], [221.582596, 32.0], [236.983093, 100.0], [254.992599, 23.0], [258.8508, 25.0], [258.9133, 26.0], [258.959991, 84.0], [258.989899, 999.0], [259.202911, 24.0], [262.891205, 24.0], [267.097198, 117.0], [280.97171, 467.0], [297.095612, 83.0], [341.08551, 87.0], [341.139801, 24.0], [341.180511, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 380.1033 Da; putative annotation: N/A; putative formula: C19H17N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-1_NEG:scan:1188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351478", "EXTRACTSCAN": "29939", "SCANS": "29939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-4952620000-07b957b7983b85a066e2"}, "peaks": [[59.014198, 999.0], [71.014099, 589.0], [85.0298, 117.0], [89.024803, 837.0], [101.024902, 559.0], [106.067001, 134.0], [113.025101, 442.0], [116.929298, 125.0], [119.0355, 362.0], [122.0616, 376.0], [131.035904, 204.0], [134.061707, 583.0], [160.041, 623.0], [161.046906, 151.0], [166.0522, 209.0], [178.051895, 849.0], [179.058105, 139.0], [202.087997, 269.0], [204.031204, 223.0], [206.084106, 156.0], [214.087799, 121.0], [214.125, 192.0], [226.086807, 120.0], [230.1185, 351.0], [242.120102, 157.0], [246.079605, 226.0], [257.095398, 106.0], [258.116089, 154.0], [268.098389, 136.0], [274.109711, 401.0], [292.121887, 122.0], [295.109192, 139.0], [296.117798, 106.0], [318.098785, 120.0], [321.126404, 270.0], [365.114105, 235.0], [373.159485, 222.0], [383.127014, 296.0], [391.166992, 368.0], [409.176605, 549.0], [417.146912, 205.0], [435.156006, 488.0], [453.169006, 529.0], [461.136688, 156.0], [471.180389, 230.0], [479.146912, 496.0], [497.1604, 722.0], [515.168091, 725.0], [559.160889, 224.0], [559.280884, 406.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sinapic acid sulfate (delta mass: 196.0613 Da; putative annotation: N/A; putative formula: C5H13N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351479", "EXTRACTSCAN": "29940", "SCANS": "29940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-7940000000-404f0dbbefcc3fb1e842"}, "peaks": [[53.0382, 33.0], [64.238098, 34.0], [74.010902, 35.0], [74.268997, 35.0], [75.622902, 40.0], [79.957603, 334.0], [83.497803, 33.0], [93.035301, 999.0], [96.960602, 202.0], [115.493797, 41.0], [121.030602, 511.0], [121.593399, 40.0], [135.046494, 173.0], [137.0242, 56.0], [149.025803, 410.0], [152.013107, 60.0], [163.041199, 97.0], [164.049103, 179.0], [165.020905, 43.0], [166.132202, 41.0], [169.051895, 42.0], [193.015198, 415.0], [195.053497, 61.0], [208.038696, 415.0], [223.042603, 51.0], [223.062195, 566.0], [224.065094, 54.0], [238.317093, 45.0], [303.017303, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-oxo-4-hydroquinoxaline-2-carboxylic acid CollisionEnergy:205060 (delta mass: 114.1047 Da; putative annotation: N/A; putative formula: C7H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:34:scan:3865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351480", "EXTRACTSCAN": "29941", "SCANS": "29941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-fe8972fae4c5e047d2bc"}, "peaks": [[113.098602, 55.0], [117.046997, 33.0], [135.056793, 30.0], [136.040298, 14.0], [140.107697, 11.0], [145.040497, 999.0], [161.070999, 28.0], [216.138397, 10.0], [259.145386, 82.0], [303.135498, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 280.1488 Da; putative annotation: N/A; putative formula: C18H21N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096833_n:scan:1183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351481", "EXTRACTSCAN": "29942", "SCANS": "29942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9221210000-df1a805c18da569bba81"}, "peaks": [[51.9688, 46.0], [57.0331, 153.0], [59.012402, 999.0], [67.0942, 45.0], [71.012199, 104.0], [80.468697, 52.0], [89.022903, 102.0], [96.958603, 199.0], [101.023102, 234.0], [112.415398, 50.0], [123.811897, 58.0], [147.945908, 63.0], [154.327393, 55.0], [198.056595, 51.0], [202.672897, 54.0], [211.382706, 56.0], [239.007996, 55.0], [247.779297, 54.0], [251.107407, 48.0], [291.123596, 181.0], [297.144409, 62.0], [315.160706, 241.0], [477.213715, 382.0], [509.486389, 74.0], [550.658875, 66.0], [561.164001, 81.0], [621.184509, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 192.1153 Da; putative annotation: Jasmonic acid; putative formula: C12H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:5507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351482", "EXTRACTSCAN": "29943", "SCANS": "29943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9201000000-61993868c7fd5a941e9e"}, "peaks": [[50.060398, 40.0], [51.635899, 44.0], [57.033199, 64.0], [59.012501, 999.0], [60.9762, 40.0], [64.914803, 43.0], [71.012299, 136.0], [72.9189, 45.0], [72.9916, 90.0], [73.028099, 56.0], [75.007202, 124.0], [85.028198, 469.0], [89.022797, 82.0], [91.805603, 59.0], [95.012299, 69.0], [96.9589, 126.0], [99.007301, 125.0], [105.903397, 52.0], [113.023102, 363.0], [113.946602, 47.0], [117.017403, 51.0], [172.634003, 54.0], [176.003799, 52.0], [209.117996, 139.0], [350.420685, 58.0], [385.167206, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 118.0267 Da; putative annotation: L-threonic acid - 30.0 eV; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351483", "EXTRACTSCAN": "29944", "SCANS": "29944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200000000-1ce6d8925441bb4ddeb4"}, "peaks": [[50.879398, 16.0], [52.304901, 17.0], [52.968102, 18.0], [59.012699, 61.0], [71.012703, 57.0], [75.007698, 116.0], [87.007797, 22.0], [89.017097, 35.0], [89.023399, 999.0], [89.028702, 15.0], [89.0299, 25.0], [89.957901, 18.0], [90.725899, 18.0], [101.023201, 40.0], [112.556396, 18.0], [113.023399, 83.0], [119.033897, 33.0], [131.033997, 67.0], [143.034302, 27.0], [147.869995, 18.0], [158.665604, 18.0], [161.0448, 55.0], [221.813507, 29.0], [232.714996, 18.0], [297.080688, 32.0], [297.242188, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 118.0278 Da; putative annotation: L-threonic acid - 30.0 eV; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351484", "EXTRACTSCAN": "29945", "SCANS": "29945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9j-7592200000-8c543abc45aea3409736"}, "peaks": [[51.399502, 28.0], [53.839699, 23.0], [59.012901, 59.0], [71.012604, 46.0], [75.008003, 111.0], [78.958199, 51.0], [87.007401, 28.0], [89.023399, 999.0], [90.244797, 30.0], [92.927101, 32.0], [101.023201, 47.0], [105.017799, 42.0], [113.023499, 39.0], [117.018402, 66.0], [119.0336, 76.0], [127.099197, 23.0], [141.593201, 29.0], [146.982407, 54.0], [148.979095, 33.0], [156.998703, 205.0], [157.011002, 35.0], [158.607895, 28.0], [162.956604, 66.0], [177.040207, 27.0], [179.055603, 33.0], [195.050507, 233.0], [201.023499, 566.0], [203.003998, 79.0], [203.023102, 47.0], [217.013107, 38.0], [221.065796, 67.0], [221.699295, 35.0], [221.720795, 25.0], [238.980103, 31.0], [246.923996, 106.0], [247.031204, 344.0], [263.0047, 140.0], [285.009186, 36.0], [291.056488, 138.0], [296.989899, 23.0], [302.989197, 42.0], [307.03241, 56.0], [329.029907, 66.0], [331.026215, 39.0], [347.017487, 28.0], [350.871399, 41.0], [381.103485, 25.0], [394.867188, 26.0], [399.114105, 226.0], [459.136688, 503.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 189.1246 Da; putative annotation: N/A; putative formula: C11H15N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:1338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351485", "EXTRACTSCAN": "29946", "SCANS": "29946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9400000000-d25831b214426389d321"}, "peaks": [[59.012901, 132.0], [59.013302, 146.0], [71.012299, 320.0], [71.012901, 548.0], [71.013496, 703.0], [71.014, 539.0], [71.014603, 312.0], [72.991501, 153.0], [72.992104, 285.0], [72.992699, 409.0], [72.993301, 363.0], [72.993896, 219.0], [75.008202, 167.0], [75.008797, 143.0], [79.956001, 132.0], [79.956703, 217.0], [79.957397, 246.0], [79.958099, 169.0], [85.027702, 278.0], [85.028503, 520.0], [85.029198, 742.0], [85.029999, 646.0], [85.030701, 391.0], [85.031502, 156.0], [86.032204, 169.0], [86.032997, 192.0], [86.033699, 135.0], [87.0084, 154.0], [87.009102, 143.0], [95.013802, 148.0], [96.957901, 138.0], [96.958801, 275.0], [96.959702, 413.0], [96.960602, 382.0], [96.961502, 237.0], [99.008102, 140.0], [99.009003, 161.0], [113.021698, 335.0], [113.022797, 666.0], [113.024002, 999.0], [113.025101, 937.0], [113.026299, 586.0], [113.027397, 262.0], [114.025497, 146.0], [114.026604, 255.0], [114.027802, 337.0], [114.028999, 269.0], [114.030098, 157.0], [193.033707, 145.0], [193.036301, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 524.3116 Da; putative annotation: N/A; putative formula: C25H49O9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C3_RC3_01_8477:scan:327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351486", "EXTRACTSCAN": "29947", "SCANS": "29947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0922101060-48806356f84dea07d6fd"}, "peaks": [[71.017899, 124.0], [85.031601, 78.0], [101.024696, 229.0], [109.699303, 24.0], [110.911797, 53.0], [113.023399, 187.0], [119.044701, 31.0], [122.023003, 46.0], [125.032303, 113.0], [127.040497, 65.0], [131.036697, 60.0], [143.030701, 187.0], [149.048294, 154.0], [155.037292, 45.0], [161.046997, 390.0], [167.032196, 65.0], [174.952805, 32.0], [179.057693, 394.0], [185.0522, 34.0], [205.0392, 135.0], [221.066605, 87.0], [237.134201, 73.0], [263.067688, 42.0], [264.082489, 52.0], [281.931213, 88.0], [283.105591, 46.0], [305.089508, 86.0], [323.096985, 170.0], [329.141693, 44.0], [333.25531, 72.0], [343.118195, 54.0], [365.962006, 83.0], [374.105408, 51.0], [397.259888, 41.0], [410.45639, 29.0], [433.236115, 88.0], [495.298492, 133.0], [611.186218, 46.0], [657.348083, 133.0], [658.346375, 103.0], [776.942017, 31.0], [795.405273, 67.0], [808.692688, 96.0], [817.911072, 26.0], [818.418274, 21.0], [819.179382, 21.0], [819.404175, 999.0], [820.411377, 179.0], [821.408508, 42.0], [835.859314, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 382.1128 Da; putative annotation: N/A; putative formula: C15H18N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d-14:scan:145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351487", "EXTRACTSCAN": "29948", "SCANS": "29948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9320000000-fbc8532b714423c7ca47"}, "peaks": [[50.236198, 26.0], [50.927898, 28.0], [50.971001, 27.0], [54.643002, 30.0], [69.032997, 37.0], [70.329903, 29.0], [71.012398, 52.0], [73.028099, 83.0], [75.007401, 999.0], [78.221199, 35.0], [97.028198, 63.0], [101.023201, 113.0], [113.023399, 103.0], [117.018303, 229.0], [125.023499, 50.0], [139.9207, 37.0], [161.044296, 68.0], [201.040207, 46.0], [217.1427, 38.0], [219.050705, 62.0], [237.063004, 59.0], [279.072205, 130.0], [339.092804, 65.0], [619.175781, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 38.9841 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:013_QC:scan:1400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351488", "EXTRACTSCAN": "29949", "SCANS": "29949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-7970000000-643e1fa93e2fcb0b1da7"}, "peaks": [[51.137699, 33.0], [59.013599, 372.0], [66.230698, 36.0], [71.013901, 305.0], [71.154503, 35.0], [80.916901, 110.0], [81.246498, 33.0], [87.056, 99.0], [88.040199, 236.0], [88.138199, 35.0], [89.0243, 647.0], [99.925598, 183.0], [101.0242, 103.0], [106.6418, 32.0], [113.024597, 149.0], [115.050903, 69.0], [116.0718, 50.0], [116.928299, 146.0], [117.074997, 47.0], [119.034401, 37.0], [125.072197, 72.0], [130.050507, 90.0], [133.053406, 38.0], [142.680603, 34.0], [143.082199, 138.0], [146.082199, 174.0], [155.107101, 311.0], [156.110504, 57.0], [160.142502, 41.0], [160.892395, 48.0], [171.102493, 160.0], [179.055603, 161.0], [186.945404, 36.0], [187.071701, 87.0], [199.097, 68.0], [199.850204, 329.0], [200.8517, 73.0], [216.779907, 78.0], [216.853897, 317.0], [217.030304, 97.0], [217.083496, 119.0], [217.107697, 999.0], [217.117798, 40.0], [217.852997, 68.0], [217.990997, 185.0], [218.1017, 51.0], [218.112106, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 338.0983 Da; putative annotation: N/A; putative formula: C16H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_RC12_01_8486:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351489", "EXTRACTSCAN": "29950", "SCANS": "29950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0912010000-b02cb5c6f48693cdbee7"}, "peaks": [[85.032303, 98.0], [97.034698, 87.0], [115.4011, 39.0], [123.047203, 105.0], [125.021698, 88.0], [132.194901, 18.0], [137.022095, 34.0], [149.053207, 68.0], [152.014297, 148.0], [153.057495, 61.0], [160.015594, 218.0], [165.732895, 41.0], [166.703995, 34.0], [167.0336, 204.0], [175.041199, 999.0], [176.047501, 65.0], [191.069397, 74.0], [193.047699, 292.0], [217.057495, 84.0], [235.054199, 131.0], [261.064606, 56.0], [265.078491, 46.0], [280.911591, 83.0], [289.067291, 64.0], [295.084595, 77.0], [346.020905, 42.0], [349.09079, 455.0], [355.10611, 75.0], [510.278687, 37.0], [510.703888, 36.0], [511.14679, 246.0], [525.15918, 47.0], [537.172485, 50.0], [537.213196, 81.0], [705.212524, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 203.0808 Da; putative annotation: N/A; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351490", "EXTRACTSCAN": "29951", "SCANS": "29951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06sl-9800000000-36c9f76f310fbe1d8485"}, "peaks": [[55.017399, 271.0], [58.028301, 334.0], [59.012501, 302.0], [62.622398, 11.0], [71.012497, 174.0], [83.012703, 999.0], [83.019798, 12.0], [84.044296, 23.0], [85.027702, 12.0], [86.023102, 16.0], [87.007698, 139.0], [88.038902, 61.0], [88.2146, 11.0], [89.023201, 385.0], [99.007797, 27.0], [99.044197, 12.0], [100.038803, 27.0], [101.022797, 104.0], [112.039299, 16.0], [113.023201, 108.0], [114.054604, 25.0], [116.034698, 13.0], [119.033997, 99.0], [130.0495, 73.0], [137.193604, 12.0], [140.035004, 115.0], [142.038193, 21.0], [142.049606, 969.0], [142.059097, 21.0], [143.033997, 19.0], [154.049393, 16.0], [154.062103, 18.0], [160.060898, 564.0], [160.097198, 13.0], [161.0448, 172.0], [161.063995, 150.0], [181.310593, 13.0], [181.428696, 12.0], [222.037598, 148.0], [314.074585, 15.0], [382.128906, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 85.9851 Da; putative annotation: N/A; putative formula: C3H4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_HEG14_Ga.mo._1-B,4_01_16794:scan:940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351491", "EXTRACTSCAN": "29952", "SCANS": "29952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-1190000000-b3833a5a93f97c1c6e94"}, "peaks": [[48.2267, 57.0], [56.3064, 64.0], [61.673698, 57.0], [62.299301, 64.0], [64.773804, 104.0], [72.863098, 84.0], [73.494698, 57.0], [76.649399, 84.0], [97.708801, 54.0], [101.897598, 54.0], [129.055496, 111.0], [135.067902, 64.0], [163.856094, 79.0], [195.022095, 87.0], [196.052399, 82.0], [197.026596, 84.0], [199.930099, 69.0], [208.050095, 96.0], [210.031601, 109.0], [210.155304, 74.0], [211.037399, 96.0], [212.0383, 156.0], [213.025696, 67.0], [221.112198, 101.0], [225.017502, 57.0], [225.939102, 77.0], [226.152695, 79.0], [237.152298, 91.0], [255.028397, 999.0], [256.037689, 178.0], [269.028809, 151.0], [280.436798, 52.0], [281.009094, 690.0], [282.009003, 87.0], [299.010101, 126.0], [299.183807, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 626.3146 Da; putative annotation: N/A; putative formula: C41H42N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D6_499:scan:1464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351492", "EXTRACTSCAN": "29953", "SCANS": "29953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9200000200-bd30e3b3f3c18d7297a9"}, "peaks": [[52.396301, 36.0], [53.922501, 40.0], [59.012901, 152.0], [60.116001, 38.0], [71.013199, 143.0], [73.028999, 58.0], [75.008102, 999.0], [85.028801, 83.0], [86.895203, 46.0], [97.029297, 74.0], [101.0242, 112.0], [113.024597, 131.0], [117.018997, 86.0], [125.0243, 80.0], [143.034805, 67.0], [279.071594, 65.0], [415.315704, 48.0], [548.038696, 54.0], [656.520203, 65.0], [787.360779, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 184.1114 Da; putative annotation: N/A; putative formula: C11H12N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-3_NEG:scan:1354", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351493", "EXTRACTSCAN": "29954", "SCANS": "29954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kml-9500000000-6ecaf5b0709365353a8a"}, "peaks": [[51.676201, 16.0], [59.014099, 999.0], [62.625702, 15.0], [71.014198, 206.0], [73.0298, 948.0], [83.014099, 164.0], [85.962402, 13.0], [89.024902, 103.0], [92.436501, 16.0], [97.029999, 18.0], [101.024902, 621.0], [113.024902, 95.0], [125.025703, 24.0], [131.035797, 40.0], [141.092804, 640.0], [143.035202, 30.0], [155.036301, 19.0], [161.046906, 51.0], [197.811401, 17.0], [263.166595, 56.0], [269.12619, 15.0], [290.358612, 17.0], [297.042511, 23.0], [316.615906, 15.0], [320.030396, 18.0], [345.21109, 15.0], [363.186798, 17.0], [363.223206, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 82.0422 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_07-02:scan:157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351494", "EXTRACTSCAN": "29955", "SCANS": "29955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fbi-7910000000-99a4fe8e3525e7c9a212"}, "peaks": [[59.013199, 139.0], [71.013397, 149.0], [72.992699, 162.0], [73.028999, 95.0], [75.008301, 152.0], [78.958603, 97.0], [79.957001, 262.0], [80.964798, 409.0], [83.049896, 102.0], [85.029198, 156.0], [86.024399, 80.0], [87.008499, 262.0], [88.0401, 201.0], [89.0242, 318.0], [94.029701, 179.0], [96.969498, 544.0], [97.029404, 90.0], [99.045097, 145.0], [101.024399, 999.0], [105.019501, 95.0], [110.024803, 240.0], [110.061203, 125.0], [111.008904, 98.0], [111.045403, 121.0], [113.024597, 123.0], [115.040298, 145.0], [116.071899, 101.0], [118.051201, 102.0], [125.060898, 119.0], [127.0401, 138.0], [128.035507, 445.0], [129.019608, 103.0], [136.040604, 79.0], [138.019699, 128.0], [139.0401, 80.0], [144.066803, 99.0], [146.046005, 108.0], [146.082306, 94.0], [148.0439, 84.0], [160.0616, 123.0], [169.050797, 81.0], [174.077301, 99.0], [177.040802, 81.0], [186.022507, 84.0], [193.050705, 125.0], [204.089005, 137.0], [212.093094, 90.0], [232.084305, 138.0], [275.022888, 77.0], [275.077698, 414.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 92.0372 Da; putative annotation: N/A; putative formula: C5H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:5731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351495", "EXTRACTSCAN": "29956", "SCANS": "29956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9721000000-b121b90cbdc4a9eea433"}, "peaks": [[55.582298, 122.0], [57.6395, 114.0], [59.012798, 999.0], [71.012703, 208.0], [73.028801, 126.0], [77.964699, 121.0], [89.0233, 290.0], [94.028603, 267.0], [109.036499, 133.0], [116.070198, 131.0], [116.927101, 163.0], [123.055099, 370.0], [127.050201, 191.0], [128.034195, 371.0], [142.531494, 122.0], [164.071106, 212.0], [165.065796, 127.0], [179.465698, 121.0], [204.132294, 163.0], [219.484695, 155.0], [221.741592, 174.0], [255.099899, 155.0], [329.120789, 148.0], [389.146088, 275.0], [430.341705, 118.0], [431.264191, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 304.0091 Da; putative annotation: N/A; putative formula: C12H8N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351496", "EXTRACTSCAN": "29957", "SCANS": "29957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9700000000-d419f1e88df89cb4969a"}, "peaks": [[57.034401, 24.0], [59.010502, 41.0], [59.013901, 999.0], [65.943703, 22.0], [71.014, 224.0], [85.029503, 119.0], [95.013802, 36.0], [113.024498, 204.0], [141.016998, 458.0], [143.0345, 39.0], [151.497101, 22.0], [153.016998, 414.0], [158.265594, 26.0], [161.045395, 63.0], [182.715897, 28.0], [195.015198, 45.0], [212.058899, 25.0], [217.676407, 31.0], [243.018906, 28.0], [258.175995, 25.0], [304.81601, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 14.0158 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1702", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351497", "EXTRACTSCAN": "29958", "SCANS": "29958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9650000000-2a98ab582b147e693827"}, "peaks": [[57.0345, 54.0], [59.013699, 225.0], [71.013901, 158.0], [72.993202, 87.0], [73.029503, 157.0], [75.008797, 58.0], [78.959099, 61.0], [80.965202, 101.0], [83.014, 74.0], [85.029602, 236.0], [86.966499, 38.0], [87.008904, 999.0], [87.045502, 55.0], [89.024597, 128.0], [96.960197, 345.0], [96.969902, 48.0], [97.0298, 45.0], [99.008797, 85.0], [100.040497, 80.0], [101.024498, 196.0], [109.029701, 30.0], [111.008904, 377.0], [113.024498, 172.0], [115.040497, 35.0], [117.019798, 42.0], [118.942101, 72.0], [126.905602, 42.0], [127.040398, 30.0], [129.019501, 464.0], [131.035507, 48.0], [139.004303, 56.0], [140.036102, 35.0], [143.035202, 113.0], [149.046097, 34.0], [153.020004, 38.0], [171.030396, 33.0], [191.056793, 32.0], [193.099396, 46.0], [214.8452, 101.0], [235.082993, 31.0], [235.102295, 117.0], [237.089203, 99.0], [237.125397, 42.0], [243.0634, 37.0], [244.987503, 148.0], [249.061798, 67.0], [280.996796, 47.0], [281.034912, 50.0], [281.088989, 959.0], [281.113403, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 510.2315 Da; putative annotation: N/A; putative formula: C28H30N8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351498", "EXTRACTSCAN": "29959", "SCANS": "29959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9600057000-48b3ef47f8466f4a086e"}, "peaks": [[59.012501, 68.0], [69.033096, 94.0], [69.799797, 43.0], [71.012604, 354.0], [73.027702, 68.0], [73.4748, 45.0], [79.017403, 45.0], [83.012497, 124.0], [85.028198, 223.0], [89.023102, 73.0], [95.012398, 186.0], [97.028198, 143.0], [99.007301, 193.0], [99.9245, 42.0], [101.022903, 123.0], [109.028999, 42.0], [111.007401, 66.0], [113.023102, 310.0], [116.9272, 197.0], [127.0392, 97.0], [131.033997, 179.0], [136.694702, 39.0], [143.034897, 39.0], [167.078506, 43.0], [221.370804, 38.0], [451.181213, 46.0], [509.222198, 146.0], [537.217712, 701.0], [565.206787, 46.0], [583.218018, 95.0], [615.253174, 373.0], [661.289673, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 96.0267 Da; putative annotation: N/A; putative formula: C4H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:5884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351499", "EXTRACTSCAN": "29960", "SCANS": "29960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-62b42007a73ad0bca47b"}, "peaks": [[51.269699, 35.0], [52.277302, 36.0], [54.144699, 34.0], [59.0131, 174.0], [62.527, 40.0], [66.230003, 44.0], [66.743103, 40.0], [69.519897, 43.0], [71.013199, 72.0], [73.906403, 46.0], [89.024002, 133.0], [94.346603, 43.0], [95.991997, 45.0], [101.024101, 113.0], [113.024399, 52.0], [119.034897, 88.0], [123.044998, 66.0], [130.057693, 44.0], [150.031998, 73.0], [158.260193, 41.0], [165.055695, 76.0], [167.035294, 60.0], [178.026993, 340.0], [179.035202, 43.0], [179.748993, 44.0], [193.0504, 999.0], [194.053802, 108.0], [200.611404, 45.0], [201.0168, 64.0], [356.691986, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 739.5637 Da; putative annotation: N/A; putative formula: C48H73N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "932.599000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:5028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351500", "EXTRACTSCAN": "29961", "SCANS": "29961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-9781000000-8805d305eb27a6301caf"}, "peaks": [[65.582901, 29.0], [71.012802, 496.0], [72.992104, 147.0], [73.028503, 90.0], [75.007797, 92.0], [79.956398, 62.0], [80.964203, 164.0], [83.012901, 62.0], [85.028503, 317.0], [87.007797, 328.0], [89.023399, 112.0], [89.379204, 32.0], [90.430702, 29.0], [97.028503, 33.0], [99.007698, 79.0], [100.997704, 29.0], [101.023499, 154.0], [111.080704, 38.0], [113.023499, 742.0], [114.582497, 33.0], [115.002701, 51.0], [125.0233, 54.0], [128.983902, 31.0], [129.018494, 127.0], [131.033997, 116.0], [132.397507, 28.0], [152.985397, 32.0], [157.013397, 81.0], [164.985504, 69.0], [175.024094, 79.0], [185.550095, 31.0], [207.050507, 112.0], [225.007599, 168.0], [235.082397, 32.0], [255.233093, 333.0], [256.235992, 55.0], [295.228302, 999.0], [296.231415, 130.0], [299.042603, 45.0], [303.506195, 67.0], [355.215393, 33.0], [368.27951, 32.0], [379.125885, 39.0], [397.134613, 130.0], [415.143799, 39.0], [604.701172, 30.0], [724.539185, 53.0], [742.55127, 103.0], [743.557373, 42.0], [932.594788, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 99.0247 Da; putative annotation: N/A; putative formula: C3H5N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A1_Hilic_neg:scan:3540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351501", "EXTRACTSCAN": "29962", "SCANS": "29962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-4910000000-c45b0e9d31b0829394fb"}, "peaks": [[61.988701, 894.0], [66.036697, 17.0], [70.0355, 52.0], [72.010597, 105.0], [74.0214, 133.0], [74.025597, 35.0], [81.034103, 93.0], [83.026802, 37.0], [88.041298, 471.0], [98.0224, 81.0], [99.053802, 205.0], [101.070503, 196.0], [104.034599, 168.0], [106.043198, 64.0], [109.048401, 64.0], [110.026703, 194.0], [111.019997, 173.0], [112.036201, 22.0], [113.033997, 470.0], [114.019096, 319.0], [114.031303, 66.0], [114.056702, 44.0], [127.050797, 139.0], [128.034897, 256.0], [130.052094, 999.0], [131.044006, 377.0], [131.058197, 71.0], [131.079498, 59.0], [154.947205, 230.0], [174.039093, 27.0], [179.941498, 138.0], [196.903595, 115.0], [214.1353, 90.0], [214.910599, 286.0], [214.923996, 60.0], [239.907394, 96.0], [239.920593, 207.0], [257.929901, 66.0], [258.120392, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 128.9864 Da; putative annotation: N/A; putative formula: H-1N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.037000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_2:scan:1535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351502", "EXTRACTSCAN": "29963", "SCANS": "29963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-2920000000-29cc78502973f5dffebd"}, "peaks": [[59.012199, 75.0], [68.994202, 49.0], [71.012398, 226.0], [72.991501, 31.0], [78.957703, 157.0], [80.963501, 43.0], [84.0438, 45.0], [89.022797, 60.0], [92.926598, 36.0], [96.007599, 31.0], [96.967903, 38.0], [98.059196, 23.0], [99.923897, 32.0], [103.918503, 121.0], [104.926697, 27.0], [110.974503, 26.0], [110.983002, 39.0], [111.018303, 211.0], [112.983803, 187.0], [114.972801, 24.0], [115.0019, 999.0], [120.011002, 31.0], [124.0056, 185.0], [128.033493, 530.0], [133.048294, 50.0], [141.934799, 25.0], [146.025894, 184.0], [146.0802, 75.0], [147.065994, 128.0], [147.083603, 99.0], [148.919205, 80.0], [163.466904, 25.0], [166.958405, 29.0], [166.975006, 67.0], [189.9776, 73.0], [190.428299, 25.0], [199.939804, 57.0], [201.957794, 38.0], [206.010498, 24.0], [223.131607, 46.0], [227.073898, 165.0], [242.022003, 58.0], [243.967499, 93.0], [244.100906, 51.0], [261.946503, 28.0], [261.972595, 124.0], [262.058685, 31.0], [262.083405, 47.0], [262.113708, 187.0], [262.143097, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 154.0268 Da; putative annotation: N/A; putative formula: C2H3N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_33a_NEG:scan:847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351503", "EXTRACTSCAN": "29964", "SCANS": "29964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4590000000-c2d5c87a997134200cdc"}, "peaks": [[57.0336, 87.0], [59.012798, 187.0], [71.012901, 60.0], [72.992203, 158.0], [73.028503, 111.0], [79.956398, 675.0], [80.964203, 188.0], [83.049202, 76.0], [85.028397, 100.0], [87.007797, 205.0], [87.044197, 66.0], [97.064697, 56.0], [99.044197, 75.0], [109.064796, 58.0], [111.044296, 83.0], [111.080498, 83.0], [113.023697, 56.0], [113.059998, 64.0], [115.039101, 56.0], [121.065002, 56.0], [123.080704, 74.0], [125.0597, 85.0], [137.096298, 327.0], [139.075607, 84.0], [153.091507, 105.0], [155.070694, 53.0], [155.106903, 226.0], [163.0755, 86.0], [181.086594, 289.0], [183.0121, 99.0], [197.081604, 79.0], [199.042404, 353.0], [199.097702, 195.0], [207.011597, 110.0], [218.731903, 123.0], [225.022202, 134.0], [225.077499, 150.0], [225.113007, 99.0], [227.037201, 100.0], [243.032898, 308.0], [243.087204, 137.0], [243.120605, 107.0], [269.013092, 616.0], [269.067902, 145.0], [269.103699, 71.0], [286.968414, 55.0], [287.024597, 999.0], [287.061707, 196.0], [287.078308, 232.0], [287.11441, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 67.0422 Da; putative annotation: N/A; putative formula: C4H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_blkLCMS_02:scan:3926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351504", "EXTRACTSCAN": "29965", "SCANS": "29965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-3940000000-68dbce088e6035a408d8"}, "peaks": [[65.0131, 213.0], [66.0084, 523.0], [70.147797, 64.0], [82.039703, 127.0], [90.008499, 174.0], [92.0242, 149.0], [106.039902, 999.0], [107.035301, 180.0], [107.042702, 118.0], [116.0242, 79.0], [118.264, 67.0], [121.051399, 109.0], [130.039902, 107.0], [131.034805, 155.0], [132.055206, 71.0], [133.051498, 106.0], [145.039597, 66.0], [145.051102, 144.0], [146.071701, 74.0], [147.067093, 63.0], [157.0513, 84.0], [158.0466, 99.0], [169.051605, 73.0], [171.067795, 107.0], [172.061798, 147.0], [181.051697, 72.0], [183.067795, 73.0], [184.063004, 71.0], [185.083206, 113.0], [186.078506, 102.0], [196.062302, 129.0], [197.058105, 102.0], [199.0746, 130.0], [210.0793, 96.0], [211.075394, 61.0], [212.093506, 98.0], [222.077499, 71.0], [223.078094, 110.0], [224.095001, 90.0], [225.090393, 84.0], [226.087006, 106.0], [227.105103, 96.0], [238.088593, 129.0], [250.087799, 113.0], [250.111099, 72.0], [251.106796, 89.0], [265.100006, 89.0], [265.124512, 123.0], [267.645386, 68.0], [292.131805, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 297.1496 Da; putative annotation: N/A; putative formula: C15H24NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:6_Schmitt_Kopplin_A5M_Neg_MS2_1_28_07_2021:scan:2335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351505", "EXTRACTSCAN": "29966", "SCANS": "29966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0001980000-7d8c77e542b22c12a277"}, "peaks": [[233.081604, 276.0], [300.11441, 149.0], [301.275208, 149.0], [302.058502, 149.0], [302.060303, 149.0], [307.073303, 149.0], [312.257294, 149.0], [314.122711, 149.0], [314.149811, 149.0], [386.176697, 276.0], [388.156403, 276.0], [412.131714, 276.0], [418.231995, 425.0], [418.248688, 276.0], [420.221008, 425.0], [444.207703, 276.0], [446.195007, 276.0], [462.173889, 276.0], [462.180511, 574.0], [462.184814, 425.0], [462.189209, 425.0], [462.193604, 425.0], [462.195801, 425.0], [462.21991, 574.0], [462.224304, 425.0], [462.226501, 425.0], [463.174713, 276.0], [464.187714, 425.0], [464.189911, 425.0], [464.209686, 276.0], [464.249207, 425.0], [476.191101, 276.0], [508.167603, 276.0], [508.172211, 574.0], [508.188293, 574.0], [508.192902, 276.0], [508.19751, 999.0], [508.202087, 425.0], [508.206696, 276.0], [508.215912, 276.0], [508.225098, 701.0], [508.231995, 574.0], [508.236603, 425.0], [508.238892, 425.0], [508.259613, 425.0], [508.26651, 425.0], [508.271088, 276.0], [508.275787, 425.0], [508.280304, 276.0], [508.287201, 276.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 64.0303 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098371_n:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351506", "EXTRACTSCAN": "29967", "SCANS": "29967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-5930000000-73bd9529505bea420c27"}, "peaks": [[57.0331, 70.0], [59.012402, 284.0], [71.012299, 999.0], [72.9916, 84.0], [78.957397, 160.0], [81.033096, 116.0], [85.027802, 102.0], [95.048698, 101.0], [96.958397, 117.0], [97.028099, 95.0], [99.007301, 372.0], [99.0438, 337.0], [103.038597, 118.0], [107.048698, 130.0], [109.027802, 127.0], [111.007301, 84.0], [111.0438, 110.0], [113.022797, 111.0], [115.038803, 90.0], [123.043701, 176.0], [125.059402, 133.0], [129.054306, 211.0], [135.007599, 174.0], [135.0439, 137.0], [135.080307, 73.0], [137.022705, 113.0], [139.000107, 88.0], [139.038406, 85.0], [143.034103, 203.0], [151.038498, 134.0], [153.017593, 142.0], [153.053802, 74.0], [165.018097, 81.0], [167.033401, 233.0], [169.048996, 128.0], [173.044495, 178.0], [173.080704, 575.0], [178.025894, 96.0], [178.997406, 69.0], [179.034103, 91.0], [179.069397, 75.0], [181.015305, 169.0], [193.049606, 197.0], [195.062897, 132.0], [197.044296, 125.0], [211.061096, 102.0], [223.024902, 108.0], [223.058105, 310.0], [241.034698, 582.0], [241.070007, 888.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 450.1739 Da; putative annotation: N/A; putative formula: C25H22N8O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "601.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE:scan:1117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351507", "EXTRACTSCAN": "29968", "SCANS": "29968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9613000000-485fb2ca35190389c7ab"}, "peaks": [[59.012699, 456.0], [60.999199, 138.0], [68.997002, 186.0], [71.012901, 999.0], [73.028397, 389.0], [83.012604, 696.0], [85.999702, 153.0], [97.028297, 237.0], [99.007103, 190.0], [101.023399, 791.0], [115.038902, 212.0], [118.159203, 147.0], [124.015503, 124.0], [125.023102, 468.0], [133.048798, 189.0], [142.025299, 133.0], [157.0495, 221.0], [175.060501, 329.0], [200.628403, 140.0], [221.253799, 305.0], [301.092194, 142.0], [303.15921, 142.0], [351.129913, 967.0], [373.848907, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of HISTAMINE DIHYDROCHLORIDE (delta mass: 43.0855 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-rf:scan:1088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351508", "EXTRACTSCAN": "29969", "SCANS": "29969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-6910000000-67d03ebe35a2e50559fe"}, "peaks": [[57.033501, 307.0], [59.0107, 615.0], [61.986, 999.0], [64.999298, 132.0], [65.996803, 154.0], [75.010201, 154.0], [77.033302, 154.0], [80.960197, 615.0], [82.125198, 132.0], [83.003799, 154.0], [87.036301, 132.0], [90.7957, 132.0], [91.020897, 154.0], [92.995697, 307.0], [95.045303, 307.0], [96.9552, 461.0], [101.009804, 154.0], [105.032303, 154.0], [106.032799, 132.0], [107.049698, 132.0], [108.018799, 154.0], [109.024696, 307.0], [110.039497, 154.0], [118.042198, 154.0], [121.0215, 615.0], [123.019501, 154.0], [125.013397, 154.0], [129.084396, 768.0], [130.989899, 154.0], [135.030594, 154.0], [137.096207, 307.0], [138.030807, 154.0], [139.036499, 307.0], [144.995193, 154.0], [148.997604, 154.0], [151.046097, 307.0], [153.089401, 154.0], [163.032303, 154.0], [165.014008, 154.0], [166.055496, 461.0], [168.006195, 154.0], [177.048996, 154.0], [180.046097, 154.0], [181.124496, 154.0], [182.024002, 154.0], [183.043701, 154.0], [207.093201, 615.0], [208.974304, 307.0], [224.967606, 154.0], [225.117294, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 58.0144 Da; putative annotation: N/A; putative formula: CH2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_57NEG:scan:4128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351509", "EXTRACTSCAN": "29970", "SCANS": "29970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9624000000-34452ef9248313cc5fa1"}, "peaks": [[50.310902, 120.0], [51.845299, 117.0], [57.011501, 123.0], [64.4067, 117.0], [66.130402, 115.0], [66.758598, 102.0], [67.010101, 126.0], [67.484596, 104.0], [85.029602, 410.0], [86.0326, 130.0], [87.448097, 116.0], [90.394997, 142.0], [95.013802, 194.0], [99.009102, 204.0], [113.024696, 697.0], [114.027802, 190.0], [115.003601, 124.0], [175.025101, 233.0], [191.946793, 121.0], [195.009399, 117.0], [209.082199, 188.0], [210.086105, 305.0], [289.029785, 135.0], [381.767395, 161.0], [386.118988, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 382.0742 Da; putative annotation: N/A; putative formula: C26H10N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:2706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351510", "EXTRACTSCAN": "29971", "SCANS": "29971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9400000000-47fe4e0b317c72a8c2d0"}, "peaks": [[50.326801, 19.0], [58.005199, 74.0], [59.013199, 348.0], [59.5597, 22.0], [64.096603, 24.0], [71.013298, 284.0], [72.9925, 75.0], [76.969002, 24.0], [85.340797, 28.0], [89.0242, 999.0], [117.019302, 718.0], [127.348198, 27.0], [135.0298, 89.0], [149.045593, 57.0], [161.009598, 125.0], [197.189102, 24.0], [221.029999, 117.0], [269.269012, 24.0], [302.637085, 28.0], [373.169312, 29.0], [403.34201, 27.0], [437.148285, 25.0], [498.602509, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 192.0648 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351511", "EXTRACTSCAN": "29972", "SCANS": "29972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05al-9672000000-fd3eed6066c3aa4e5a87"}, "peaks": [[44.995701, 150.0], [58.0051, 75.0], [58.833199, 75.0], [59.0112, 595.0], [61.988701, 150.0], [71.009697, 224.0], [73.027603, 374.0], [78.918602, 64.0], [79.950699, 64.0], [81.032501, 75.0], [83.011597, 75.0], [84.028801, 64.0], [87.010101, 75.0], [89.023399, 299.0], [96.024597, 64.0], [97.028397, 150.0], [99.044701, 75.0], [101.020897, 374.0], [105.053596, 64.0], [107.241402, 64.0], [111.079399, 64.0], [112.425499, 64.0], [112.575996, 64.0], [113.019302, 150.0], [113.7976, 64.0], [115.045303, 75.0], [116.937202, 64.0], [119.034698, 150.0], [125.0252, 75.0], [131.030899, 75.0], [149.042694, 75.0], [160.035294, 75.0], [161.034195, 75.0], [192.988007, 224.0], [220.983505, 75.0], [233.110107, 64.0], [241.073196, 150.0], [256.042786, 75.0], [261.048096, 64.0], [278.283112, 64.0], [279.031403, 75.0], [279.228699, 299.0], [280.074707, 64.0], [281.252014, 999.0], [283.001099, 64.0], [284.06131, 64.0], [295.230499, 64.0], [297.087891, 64.0], [341.014313, 75.0], [341.201202, 543.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 336.1439 Da; putative annotation: N/A; putative formula: C16H32O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:3293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351512", "EXTRACTSCAN": "29973", "SCANS": "29973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0200-5910030000-e68aef2d955a4cb6b734"}, "peaks": [[56.075401, 107.0], [59.013, 195.0], [67.331802, 93.0], [71.012802, 242.0], [71.871002, 87.0], [75.008102, 97.0], [85.028503, 272.0], [89.023399, 131.0], [109.889999, 96.0], [113.0233, 999.0], [121.311096, 91.0], [128.0345, 330.0], [131.033997, 160.0], [146.992294, 90.0], [154.673492, 90.0], [175.0242, 121.0], [182.209595, 104.0], [193.298004, 99.0], [204.302094, 95.0], [221.101898, 185.0], [221.695694, 144.0], [336.766907, 93.0], [425.730286, 94.0], [529.174988, 748.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Raffinose (delta mass: 56.0336 Da; putative annotation: N/A; putative formula: C2H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "559.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B12_Apple_Apple2:scan:1312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351513", "EXTRACTSCAN": "29974", "SCANS": "29974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-7903050000-7af841f5160e56ebbbc2"}, "peaks": [[56.165798, 38.0], [59.0131, 341.0], [71.013397, 224.0], [73.028999, 73.0], [75.008202, 49.0], [79.550598, 45.0], [83.049896, 54.0], [85.029404, 117.0], [87.008003, 74.0], [87.044998, 60.0], [89.023903, 99.0], [96.053902, 51.0], [99.009003, 57.0], [99.044502, 91.0], [99.081001, 85.0], [100.960503, 49.0], [101.024101, 195.0], [112.985603, 56.0], [113.0243, 84.0], [123.501198, 49.0], [130.243103, 46.0], [136.152496, 50.0], [145.086395, 807.0], [161.348801, 51.0], [165.056396, 74.0], [175.707306, 51.0], [181.050903, 53.0], [187.097595, 101.0], [189.113998, 75.0], [197.0466, 64.0], [327.124512, 57.0], [361.165894, 571.0], [523.213379, 999.0], [523.294189, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 262.0697 Da; putative annotation: N/A; putative formula: C11H18O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:5284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351514", "EXTRACTSCAN": "29975", "SCANS": "29975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lyc-0539373200-db482f6d373bb0e3d813"}, "peaks": [[83.012802, 38.0], [97.030998, 89.0], [101.019402, 44.0], [113.026604, 44.0], [143.037506, 44.0], [155.034607, 44.0], [161.0466, 362.0], [162.0522, 89.0], [163.050293, 89.0], [171.036301, 44.0], [179.053406, 177.0], [180.057098, 44.0], [181.063705, 44.0], [183.0224, 177.0], [201.037704, 44.0], [225.046494, 89.0], [243.049698, 363.0], [261.061615, 89.0], [263.06601, 44.0], [265.082489, 44.0], [273.07251, 44.0], [281.084595, 44.0], [283.090912, 44.0], [285.061707, 44.0], [303.069397, 535.0], [327.072815, 44.0], [341.112915, 381.0], [342.107788, 89.0], [343.122314, 133.0], [345.082703, 133.0], [363.093109, 573.0], [387.091095, 44.0], [403.122192, 44.0], [405.096985, 89.0], [423.118896, 222.0], [465.128113, 386.0], [483.028107, 44.0], [507.148285, 44.0], [525.1521, 177.0], [543.165405, 222.0], [567.177917, 89.0], [583.350281, 89.0], [585.167725, 999.0], [589.332886, 44.0], [623.199829, 89.0], [627.18811, 177.0], [645.191406, 340.0], [683.20343, 44.0], [685.265686, 44.0], [705.21991, 575.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 126.0317 Da; putative annotation: N/A; putative formula: C6H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_097:scan:1923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351515", "EXTRACTSCAN": "29976", "SCANS": "29976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-3940000000-3095502a4f515bc8ee32"}, "peaks": [[57.033298, 88.0], [59.0126, 465.0], [69.033401, 64.0], [83.012299, 999.0], [83.048798, 153.0], [85.027802, 193.0], [95.012497, 60.0], [95.049004, 67.0], [97.028297, 65.0], [108.010498, 375.0], [109.027802, 156.0], [111.043297, 150.0], [119.048401, 77.0], [121.028999, 54.0], [121.063904, 792.0], [123.043198, 171.0], [135.043304, 166.0], [135.078903, 100.0], [137.0224, 346.0], [137.059006, 261.0], [139.037994, 392.0], [145.064102, 86.0], [147.042801, 100.0], [149.0224, 79.0], [151.037903, 180.0], [161.058701, 85.0], [161.093903, 51.0], [163.039001, 103.0], [163.074295, 345.0], [165.017197, 264.0], [165.053604, 382.0], [177.054092, 99.0], [178.286102, 59.0], [179.032501, 302.0], [179.069504, 225.0], [181.048004, 122.0], [187.074402, 92.0], [189.053207, 312.0], [191.032898, 327.0], [203.069794, 108.0], [205.047699, 78.0], [205.085602, 272.0], [207.063904, 371.0], [209.044006, 346.0], [221.041595, 173.0], [221.080399, 360.0], [231.063004, 118.0], [233.043396, 632.0], [251.054001, 405.0], [293.065186, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 139.987 Da; putative annotation: N/A; putative formula: C5H4N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M4-0803-NEG:scan:4298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351516", "EXTRACTSCAN": "29977", "SCANS": "29977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f92-5239000000-32b7645a503c3b7a36a3"}, "peaks": [[78.962097, 256.0], [96.967499, 799.0], [138.9767, 113.0], [176.940399, 383.0], [210.999893, 558.0], [229.011505, 145.0], [301.040405, 999.0], [399.011414, 767.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 750.4565 Da; putative annotation: N/A; putative formula: C52H63O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.513000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:4414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351517", "EXTRACTSCAN": "29978", "SCANS": "29978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9873100000-6cf953cc19b1d70c5b18"}, "peaks": [[67.017998, 15.0], [69.0336, 29.0], [71.012901, 288.0], [73.028503, 55.0], [81.033699, 63.0], [83.013, 34.0], [83.049301, 270.0], [85.028801, 40.0], [87.007797, 71.0], [89.023399, 404.0], [93.033203, 29.0], [95.012802, 22.0], [95.0494, 92.0], [97.028503, 48.0], [97.065002, 36.0], [99.007896, 23.0], [101.023399, 369.0], [107.049103, 22.0], [107.085701, 16.0], [109.065002, 44.0], [113.023499, 165.0], [119.033997, 129.0], [119.085701, 27.0], [121.064903, 17.0], [121.101501, 31.0], [123.080597, 64.0], [125.023499, 125.0], [131.034393, 21.0], [133.0495, 16.0], [133.101303, 111.0], [135.080597, 36.0], [139.039307, 21.0], [143.034195, 75.0], [161.0448, 74.0], [163.112198, 48.0], [179.055298, 65.0], [189.128098, 17.0], [199.1483, 24.0], [217.159302, 66.0], [221.067001, 17.0], [235.082199, 138.0], [251.201706, 999.0], [253.093002, 28.0], [261.149597, 33.0], [263.077911, 20.0], [279.160187, 20.0], [287.077515, 26.0], [305.088287, 27.0], [397.135406, 537.0], [415.145813, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 357.1573 Da; putative annotation: N/A; putative formula: C20H23NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_G5:scan:935", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351518", "EXTRACTSCAN": "29979", "SCANS": "29979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9405020000-50a6e4d3551eadf0eb45"}, "peaks": [[53.624298, 49.0], [59.013199, 602.0], [61.814201, 52.0], [61.9879, 94.0], [65.156097, 52.0], [71.013298, 388.0], [73.029099, 145.0], [78.048798, 52.0], [82.3592, 63.0], [83.013802, 94.0], [85.029198, 140.0], [89.024002, 347.0], [101.024101, 336.0], [103.486, 59.0], [113.024498, 146.0], [122.037399, 93.0], [122.733704, 55.0], [165.056396, 241.0], [179.072205, 83.0], [209.060898, 60.0], [209.995407, 57.0], [213.868896, 56.0], [311.828888, 59.0], [361.166107, 999.0], [361.207092, 99.0], [391.177612, 97.0], [404.002991, 67.0], [413.854492, 67.0], [523.21759, 616.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, 3-(3,4-dimethoxyphenyl)-2-hydroxy-3-methoxypropyl ester (delta mass: 132.0576 Da; putative annotation: N/A; putative formula: C9H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_1:scan:2564", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351519", "EXTRACTSCAN": "29980", "SCANS": "29980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003f-0900010000-da764d09847fb0890cbe"}, "peaks": [[67.564499, 10.0], [81.356003, 12.0], [117.032898, 42.0], [121.028, 19.0], [133.028198, 48.0], [134.036194, 683.0], [135.044006, 170.0], [137.023499, 96.0], [139.038895, 33.0], [145.061005, 11.0], [147.043503, 24.0], [148.051407, 41.0], [149.022705, 16.0], [149.059692, 139.0], [151.038895, 40.0], [157.225403, 11.0], [160.015305, 86.0], [161.023499, 133.0], [163.039307, 18.0], [175.039001, 256.0], [177.053604, 13.0], [178.026398, 93.0], [179.018204, 12.0], [179.033997, 315.0], [193.049896, 999.0], [207.065201, 87.0], [303.439789, 14.0], [315.713013, 12.0], [326.115112, 13.0], [520.171875, 34.0], [535.197021, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 35.7389 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.822000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_28_EMR_04_N-4_EV_Hilic_neg-EMR_04_N-4_EV:scan:1361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351520", "EXTRACTSCAN": "29981", "SCANS": "29981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390000000-fc389cd2acd70c762ddc"}, "peaks": [[59.0131, 131.0], [89.022202, 24.0], [100.040001, 158.0], [101.024498, 68.0], [119.036003, 309.0], [142.0495, 38.0], [160.060104, 16.0], [201.834702, 248.0], [219.845001, 251.0], [220.082703, 86.0], [256.058594, 999.0], [256.093414, 10.0], [256.233307, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 284.2347 Da; putative annotation: N/A; putative formula: C17H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:13574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351521", "EXTRACTSCAN": "29982", "SCANS": "29982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4391000000-b2574c3d414257aa0438"}, "peaks": [[50.813999, 11.0], [54.569801, 12.0], [59.0131, 78.0], [59.456799, 12.0], [59.581902, 11.0], [62.119499, 13.0], [62.5023, 11.0], [63.205502, 11.0], [64.272003, 11.0], [66.054398, 14.0], [69.315201, 13.0], [71.013298, 64.0], [74.532898, 13.0], [84.428497, 15.0], [85.029198, 40.0], [87.0084, 59.0], [87.617599, 13.0], [89.0177, 13.0], [89.024101, 140.0], [91.913002, 16.0], [99.008698, 21.0], [100.769997, 14.0], [100.933197, 15.0], [101.0242, 72.0], [113.024399, 131.0], [115.895103, 12.0], [115.920799, 31.0], [119.0998, 19.0], [120.281097, 14.0], [122.123596, 13.0], [130.944, 23.0], [143.035004, 25.0], [146.062805, 14.0], [146.892197, 17.0], [161.045197, 31.0], [197.804993, 18.0], [255.218903, 33.0], [255.232697, 999.0], [256.235901, 174.0], [286.188599, 17.0], [323.0979, 135.0], [362.507111, 15.0], [390.803802, 15.0], [395.901001, 15.0], [444.652405, 14.0], [544.138611, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 204.1517 Da; putative annotation: N/A; putative formula: C14H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:ck-dda:scan:8998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351522", "EXTRACTSCAN": "29983", "SCANS": "29983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-5940000000-c529027ad4db6a3045a6"}, "peaks": [[52.302601, 15.0], [55.0173, 27.0], [57.032902, 38.0], [58.004398, 28.0], [59.012501, 359.0], [69.032898, 22.0], [71.012497, 256.0], [71.0485, 37.0], [72.991402, 40.0], [73.028198, 184.0], [83.012299, 33.0], [84.019897, 58.0], [85.028198, 195.0], [85.064301, 22.0], [89.023201, 92.0], [89.572502, 14.0], [97.028099, 22.0], [97.064697, 69.0], [99.043602, 29.0], [99.079903, 22.0], [101.023201, 849.0], [101.059601, 267.0], [103.038597, 15.0], [109.064697, 155.0], [110.912003, 45.0], [110.974197, 57.0], [111.079903, 25.0], [113.022903, 20.0], [113.0597, 128.0], [114.176399, 14.0], [115.074799, 35.0], [125.059303, 54.0], [127.075302, 208.0], [131.033997, 94.0], [133.048798, 18.0], [139.075195, 90.0], [143.070496, 158.0], [155.070007, 29.0], [157.086502, 24.0], [160.975494, 20.0], [174.655899, 14.0], [174.991806, 89.0], [188.970901, 21.0], [189.007202, 16.0], [202.986893, 61.0], [205.107605, 999.0], [249.097305, 32.0], [261.390411, 15.0], [353.172791, 21.0], [353.19809, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 559.4439 Da; putative annotation: N/A; putative formula: C28H53N11O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.547000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351523", "EXTRACTSCAN": "29984", "SCANS": "29984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5539000000-e0d6765be0c51790203c"}, "peaks": [[57.033699, 12.0], [59.013302, 252.0], [71.013397, 155.0], [72.992599, 20.0], [73.028999, 32.0], [83.013397, 16.0], [85.029198, 95.0], [89.0242, 86.0], [97.029099, 12.0], [98.060898, 21.0], [101.0243, 59.0], [109.029503, 22.0], [114.056, 11.0], [140.071701, 45.0], [194.103302, 176.0], [199.170303, 400.0], [212.201904, 361.0], [227.201599, 11.0], [236.201401, 14.0], [254.212601, 22.0], [284.223114, 13.0], [298.2388, 52.0], [358.259308, 52.0], [375.275085, 33.0], [376.270294, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 66.0105 Da; putative annotation: N/A; putative formula: C4H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:741_1mgmL_neg:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351524", "EXTRACTSCAN": "29985", "SCANS": "29985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-1960000000-fb0533b94822e868b0a0"}, "peaks": [[63.526299, 86.0], [70.805298, 84.0], [81.0336, 121.0], [100.261299, 80.0], [121.028603, 146.0], [123.273399, 92.0], [125.037102, 76.0], [133.065002, 223.0], [143.049698, 209.0], [149.023605, 135.0], [158.865997, 85.0], [161.024002, 111.0], [161.060303, 199.0], [171.044296, 174.0], [189.019302, 255.0], [189.055405, 773.0], [204.066605, 79.0], [222.1884, 234.0], [233.007401, 111.0], [233.045593, 336.0], [233.154602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 192.0066 Da; putative annotation: N/A; putative formula: C2H4N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351525", "EXTRACTSCAN": "29986", "SCANS": "29986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9825000000-192aee3d765ecad6b793"}, "peaks": [[57.034302, 122.0], [59.013802, 555.0], [71.014, 370.0], [72.993202, 377.0], [73.029602, 285.0], [78.959198, 209.0], [80.965103, 105.0], [83.014099, 152.0], [85.029602, 351.0], [87.008904, 374.0], [89.024597, 216.0], [96.960197, 192.0], [96.969398, 125.0], [97.0298, 159.0], [99.008598, 106.0], [99.044998, 118.0], [101.024498, 295.0], [111.008904, 256.0], [111.045303, 144.0], [112.040199, 124.0], [113.024597, 351.0], [121.065598, 111.0], [123.045303, 144.0], [125.0242, 111.0], [127.040298, 165.0], [131.0345, 104.0], [135.081802, 165.0], [137.060501, 125.0], [138.056, 125.0], [143.034607, 122.0], [149.061096, 143.0], [161.097504, 272.0], [163.0616, 173.0], [163.076004, 122.0], [177.091797, 105.0], [179.1082, 152.0], [187.112106, 115.0], [205.087204, 167.0], [205.123703, 152.0], [216.507599, 158.0], [223.096802, 109.0], [231.101501, 114.0], [249.076096, 107.0], [249.112198, 141.0], [309.119812, 459.0], [311.074585, 118.0], [311.112091, 237.0], [355.065613, 332.0], [355.1026, 999.0], [355.139496, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 618.609 Da; putative annotation: N/A; putative formula: C45H78)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.718000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351526", "EXTRACTSCAN": "29987", "SCANS": "29987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6902010000-f8401f246cbeb0b1c880"}, "peaks": [[80.846901, 94.0], [87.007797, 118.0], [89.017799, 110.0], [89.023499, 999.0], [93.468597, 92.0], [93.682198, 88.0], [101.0233, 789.0], [101.583199, 89.0], [113.023399, 703.0], [119.0336, 149.0], [161.0448, 155.0], [179.056503, 121.0], [192.6203, 110.0], [271.101807, 107.0], [305.050812, 230.0], [353.629913, 105.0], [377.131897, 97.0], [388.07431, 98.0], [401.778687, 97.0], [514.546021, 109.0], [526.252625, 102.0], [541.400818, 97.0], [635.621826, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 60.0091 Da; putative annotation: N/A; putative formula: C4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351527", "EXTRACTSCAN": "29988", "SCANS": "29988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9401000000-9f82f876f69b35acd0ec"}, "peaks": [[51.4911, 84.0], [56.654999, 86.0], [57.5723, 83.0], [59.0126, 112.0], [69.963203, 95.0], [71.012398, 215.0], [85.008698, 231.0], [85.028099, 117.0], [87.007301, 999.0], [92.926697, 759.0], [94.576202, 82.0], [94.923599, 654.0], [98.059898, 217.0], [113.023102, 339.0], [120.182701, 89.0], [124.006699, 108.0], [127.019501, 114.0], [138.416702, 92.0], [146.963501, 184.0], [157.030594, 114.0], [167.965103, 95.0], [170.046097, 125.0], [187.040894, 150.0], [188.044205, 213.0], [188.060593, 234.0], [249.301697, 102.0], [308.095001, 158.0], [368.109314, 541.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 543.4866 Da; putative annotation: N/A; putative formula: C32H65NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "718.511000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep1:scan:3448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351528", "EXTRACTSCAN": "29989", "SCANS": "29989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8401000900-a947e10cd395f377d62b"}, "peaks": [[53.597198, 13.0], [54.441299, 13.0], [57.0336, 29.0], [59.012798, 78.0], [61.987301, 14.0], [71.012901, 266.0], [72.992104, 45.0], [75.007698, 55.0], [79.3358, 14.0], [79.833801, 33.0], [79.836197, 17.0], [85.028603, 235.0], [87.007896, 70.0], [88.410202, 12.0], [89.023399, 62.0], [89.196999, 16.0], [90.364799, 13.0], [92.569397, 13.0], [95.012901, 16.0], [99.007797, 36.0], [101.023201, 20.0], [103.0028, 15.0], [109.863197, 13.0], [113.023598, 406.0], [117.018303, 20.0], [152.914993, 13.0], [175.024307, 28.0], [188.675797, 15.0], [193.034607, 17.0], [197.190598, 33.0], [199.133408, 29.0], [200.136398, 15.0], [225.185806, 18.0], [241.216995, 25.0], [243.123596, 18.0], [255.232605, 37.0], [303.358612, 109.0], [303.381012, 36.0], [331.661499, 14.0], [388.226898, 14.0], [475.30249, 14.0], [522.374512, 16.0], [524.468079, 23.0], [542.478882, 67.0], [595.707886, 15.0], [604.913574, 17.0], [700.500916, 19.0], [718.446411, 80.0], [718.510681, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 458.1782 Da; putative annotation: Kanokoside A; putative formula: C21H30O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_103RZM_SKWA-24-3-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run369:scan:4044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351529", "EXTRACTSCAN": "29990", "SCANS": "29990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5300190000-f54ad276e0ae3aa6c96d"}, "peaks": [[55.6273, 28.0], [56.936699, 17.0], [59.0131, 87.0], [71.013298, 205.0], [73.029099, 51.0], [80.636902, 22.0], [85.029099, 84.0], [86.702797, 21.0], [87.008698, 30.0], [87.480598, 18.0], [89.0243, 57.0], [94.242203, 23.0], [101.024399, 145.0], [109.434502, 20.0], [113.024597, 88.0], [131.9254, 23.0], [161.045593, 90.0], [269.102997, 88.0], [415.160706, 148.0], [503.139587, 25.0], [528.038513, 26.0], [577.213501, 999.0], [637.234009, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 208.0882 Da; putative annotation: Porphobilinogen; putative formula: C10H12N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:8762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351530", "EXTRACTSCAN": "29991", "SCANS": "29991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9401100000-78ac6e8c04094d76caf5"}, "peaks": [[51.752499, 66.0], [52.985298, 72.0], [59.0131, 648.0], [69.192596, 84.0], [71.013298, 622.0], [72.025299, 77.0], [75.523804, 86.0], [76.619698, 91.0], [89.024101, 999.0], [96.503601, 115.0], [103.278801, 92.0], [113.0243, 145.0], [116.349998, 89.0], [117.602303, 92.0], [121.303101, 93.0], [128.899902, 94.0], [151.164505, 98.0], [169.014297, 477.0], [177.055405, 253.0], [255.671997, 104.0], [283.765198, 109.0], [343.118103, 178.0], [356.12619, 118.0], [371.151093, 121.0], [396.406006, 98.0], [401.160004, 358.0], [402.162201, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 252.172 Da; putative annotation: 2-Dec-9-enylpentanedioic acid; putative formula: C15H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_A10:scan:1013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351531", "EXTRACTSCAN": "29992", "SCANS": "29992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9702000000-0f33754113458ddc1ffd"}, "peaks": [[50.4641, 47.0], [55.591099, 59.0], [56.769699, 57.0], [59.013199, 999.0], [63.107601, 60.0], [69.033798, 83.0], [71.013298, 216.0], [71.581703, 60.0], [85.028999, 78.0], [89.023903, 77.0], [93.930496, 62.0], [97.066002, 90.0], [99.008499, 69.0], [101.024498, 84.0], [103.003403, 463.0], [111.082199, 91.0], [113.024597, 184.0], [125.096901, 214.0], [139.075699, 70.0], [151.881302, 67.0], [161.0457, 74.0], [187.097504, 461.0], [294.5979, 75.0], [327.123291, 89.0], [359.960999, 74.0], [371.209198, 130.0], [372.497314, 84.0], [379.267792, 71.0], [403.236694, 84.0], [431.226105, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylulose 5-phosphate (delta mass: 118.064 Da; putative annotation: N/A; putative formula: C6H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:334", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351532", "EXTRACTSCAN": "29993", "SCANS": "29993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9411000000-86150da76d3a22f68219"}, "peaks": [[57.5163, 66.0], [58.158199, 55.0], [59.012901, 173.0], [59.316399, 60.0], [65.947098, 57.0], [68.655197, 66.0], [68.696899, 56.0], [71.012901, 127.0], [72.982399, 62.0], [74.613899, 65.0], [78.917999, 177.0], [78.958099, 657.0], [80.915802, 519.0], [87.007797, 499.0], [89.023499, 181.0], [92.927101, 332.0], [94.924103, 289.0], [96.959099, 999.0], [96.968597, 320.0], [100.039398, 95.0], [101.023598, 164.0], [112.450897, 61.0], [113.023697, 266.0], [116.367104, 62.0], [126.904297, 232.0], [129.018707, 130.0], [131.034393, 137.0], [132.403397, 68.0], [149.045303, 179.0], [149.071594, 140.0], [154.918198, 251.0], [161.045197, 150.0], [170.045303, 97.0], [170.996506, 120.0], [171.005798, 72.0], [176.515701, 65.0], [179.055893, 122.0], [221.066696, 120.0], [229.003098, 149.0], [230.839493, 84.0], [231.369003, 72.0], [242.082703, 64.0], [274.881714, 126.0], [283.152496, 77.0], [292.892395, 264.0], [345.992401, 227.0], [347.075714, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 10-Oxomorphine (delta mass: 43.1975 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_07-01:scan:2593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351533", "EXTRACTSCAN": "29994", "SCANS": "29994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3490000000-c41103e2d9eb0036eb2b"}, "peaks": [[57.245998, 77.0], [62.0588, 90.0], [62.830799, 80.0], [68.077003, 100.0], [74.717201, 85.0], [74.746498, 82.0], [74.844498, 85.0], [86.550003, 83.0], [119.025597, 93.0], [119.242798, 88.0], [144.178696, 96.0], [145.942703, 92.0], [149.272903, 104.0], [156.779602, 113.0], [158.851501, 109.0], [168.632401, 95.0], [206.898499, 152.0], [229.002899, 100.0], [248.895004, 94.0], [283.264709, 999.0], [284.267914, 215.0], [298.1091, 108.0], [341.306213, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of IpA - 30.0 eV (delta mass: 691.5937 Da; putative annotation: N/A; putative formula: C43H81NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "879.665000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC02:scan:25745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351534", "EXTRACTSCAN": "29995", "SCANS": "29995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0000000090-595dd4007addf90eae29"}, "peaks": [[170.058395, 120.0], [376.6362, 120.0], [532.146484, 120.0], [833.649719, 289.0], [833.677185, 999.0], [834.64563, 385.0], [834.659424, 156.0], [834.668518, 806.0], [835.058777, 156.0], [835.164429, 120.0], [835.614502, 265.0], [835.6604, 770.0], [835.706421, 132.0], [879.656372, 963.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 108.0282 Da; putative annotation: N/A; putative formula: H4N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_2:scan:1430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351535", "EXTRACTSCAN": "29996", "SCANS": "29996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-5901000000-045390bed9dfc174b962"}, "peaks": [[56.996899, 41.0], [59.012402, 65.0], [68.6884, 21.0], [71.012299, 271.0], [71.016296, 27.0], [72.015503, 99.0], [72.991699, 123.0], [73.027901, 94.0], [74.023201, 21.0], [74.031097, 23.0], [78.957603, 999.0], [85.028198, 23.0], [87.007401, 42.0], [88.039101, 50.0], [96.968002, 471.0], [99.007301, 62.0], [100.010696, 34.0], [100.909798, 22.0], [101.022697, 180.0], [102.026497, 73.0], [105.018501, 22.0], [111.054802, 22.0], [112.039101, 32.0], [115.002098, 232.0], [116.005203, 101.0], [124.006302, 88.0], [125.045403, 119.0], [128.0336, 522.0], [129.018204, 143.0], [129.037292, 206.0], [145.012497, 695.0], [146.0159, 503.0], [146.028793, 29.0], [147.028, 379.0], [150.978806, 70.0], [156.028793, 39.0], [157.060303, 31.0], [173.055405, 54.0], [185.992798, 102.0], [187.071304, 153.0], [189.002899, 53.0], [190.0065, 58.0], [199.071198, 45.0], [210.999802, 73.0], [217.080307, 92.0], [307.113098, 53.0], [318.992188, 42.0], [337.001007, 59.0], [337.051514, 533.0], [337.124207, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 312.1732 Da; putative annotation: N/A; putative formula: C20H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ154_neg_1:scan:2941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351536", "EXTRACTSCAN": "29997", "SCANS": "29997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9211220000-166fc9ddbfac47a8ae44"}, "peaks": [[50.7537, 112.0], [57.0336, 270.0], [59.012699, 597.0], [59.0774, 101.0], [60.659199, 107.0], [69.805, 103.0], [71.012802, 198.0], [71.049103, 151.0], [72.992104, 296.0], [73.028397, 167.0], [80.916, 113.0], [80.964302, 113.0], [83.049004, 163.0], [85.028297, 142.0], [85.934196, 92.0], [87.007599, 266.0], [87.044098, 141.0], [89.022903, 123.0], [90.248299, 91.0], [96.958801, 289.0], [97.064697, 198.0], [99.043999, 181.0], [109.064697, 103.0], [111.044197, 101.0], [113.0233, 123.0], [115.038696, 187.0], [125.023399, 102.0], [125.059402, 190.0], [126.904099, 110.0], [149.0961, 110.0], [175.112198, 128.0], [186.764999, 91.0], [203.107193, 114.0], [205.086395, 120.0], [224.515396, 177.0], [225.523407, 113.0], [270.899902, 98.0], [296.9133, 101.0], [303.157288, 99.0], [311.163788, 135.0], [331.191315, 108.0], [355.22879, 161.0], [417.227509, 207.0], [443.209015, 217.0], [461.21521, 428.0], [469.227509, 458.0], [505.238586, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 372.1949 Da; putative annotation: N/A; putative formula: C23H24N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:2589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351537", "EXTRACTSCAN": "29998", "SCANS": "29998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-9600130000-047d9cf6cf6f087ef7fe"}, "peaks": [[57.0331, 118.0], [59.0126, 227.0], [70.036598, 138.0], [71.012299, 103.0], [72.9916, 132.0], [73.028, 597.0], [75.007401, 172.0], [78.917297, 208.0], [78.957703, 141.0], [80.915398, 143.0], [80.963799, 128.0], [85.028099, 151.0], [87.007301, 132.0], [87.043602, 110.0], [95.048798, 89.0], [96.958801, 143.0], [97.028099, 160.0], [97.999397, 107.0], [99.0075, 147.0], [99.044197, 110.0], [101.023201, 144.0], [109.028297, 102.0], [109.064796, 108.0], [111.007599, 188.0], [111.044296, 104.0], [112.984398, 111.0], [113.023102, 152.0], [113.059601, 116.0], [121.064796, 86.0], [123.044098, 118.0], [125.0233, 115.0], [126.903801, 256.0], [127.039001, 80.0], [135.080307, 79.0], [137.059799, 93.0], [139.0392, 79.0], [149.059402, 98.0], [151.076096, 97.0], [153.054504, 101.0], [165.053802, 88.0], [177.055099, 77.0], [181.086899, 95.0], [371.18869, 88.0], [413.19519, 118.0], [416.980194, 82.0], [445.223907, 90.0], [489.216797, 123.0], [521.236023, 216.0], [533.216187, 129.0], [565.231018, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 97.2041 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_MERSRFP_0HRS_D_LIPID_058_NEG_24Mar16_Legolas_Mclass:scan:2139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351538", "EXTRACTSCAN": "29999", "SCANS": "29999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0190000000-1345aef41c7c4866106a"}, "peaks": [[85.236801, 144.0], [170.022797, 126.0], [179.356995, 171.0], [199.126602, 132.0], [204.149704, 191.0], [207.218597, 341.0], [222.168793, 257.0], [223.262405, 999.0], [239.134903, 178.0], [240.238007, 265.0], [249.151703, 409.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 191.0088 Da; putative annotation: N/A; putative formula: C4H6N3O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-milk:scan:2992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351539", "EXTRACTSCAN": "30000", "SCANS": "30000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8931000000-21aaee25dce0913879fa"}, "peaks": [[44.997501, 200.0], [59.013302, 599.0], [60.0205, 171.0], [61.986401, 999.0], [71.009598, 171.0], [83.015404, 171.0], [83.957901, 171.0], [89.022003, 799.0], [90.027298, 200.0], [90.475899, 171.0], [99.008202, 171.0], [101.026497, 400.0], [101.150803, 171.0], [102.0205, 171.0], [111.021599, 200.0], [113.020699, 400.0], [114.022499, 171.0], [116.562103, 171.0], [119.031502, 400.0], [121.948601, 171.0], [129.019699, 171.0], [130.025696, 200.0], [131.038895, 171.0], [132.035004, 200.0], [139.993195, 171.0], [155.006699, 171.0], [161.050201, 171.0], [162.050507, 171.0], [178.009399, 171.0], [192.063705, 171.0], [222.079605, 171.0], [228.020599, 171.0], [248.981506, 599.0], [275.969299, 171.0], [278.993896, 171.0], [280.955109, 171.0], [310.27301, 171.0], [356.023407, 171.0], [369.889313, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE (delta mass: 1.9166 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:Neg_6-mix_start-2:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351540", "EXTRACTSCAN": "30001", "SCANS": "30001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-040c-4900000000-8f7512e0e6fe7449220b"}, "peaks": [[59.008701, 112.0], [66.993301, 28.0], [68.989998, 279.0], [70.231499, 36.0], [70.235397, 26.0], [71.0084, 213.0], [73.024399, 56.0], [83.021202, 52.0], [85.026199, 73.0], [87.006104, 284.0], [87.922501, 57.0], [92.918404, 611.0], [92.994102, 111.0], [94.915398, 130.0], [94.992302, 32.0], [97.028503, 26.0], [99.008301, 91.0], [101.023598, 71.0], [103.919098, 55.0], [108.989601, 58.0], [112.984802, 999.0], [114.932999, 70.0], [116.994904, 347.0], [122.036301, 156.0], [125.023598, 50.0], [130.992096, 30.0], [132.989594, 88.0], [136.051804, 54.0], [136.893295, 23.0], [136.909103, 225.0], [136.982803, 28.0], [138.905396, 22.0], [138.999695, 56.0], [140.994995, 122.0], [151.075699, 292.0], [152.078796, 33.0], [159.005295, 61.0], [160.984695, 209.0], [161.001099, 142.0], [161.044907, 198.0], [162.999603, 26.0], [178.992294, 58.0], [179.012299, 60.0], [179.055405, 238.0], [179.070694, 275.0], [179.106598, 68.0], [180.074493, 91.0], [180.989395, 231.0], [181.007599, 56.0], [181.071304, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 179.008 Da; putative annotation: N/A; putative formula: C5HN5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351541", "EXTRACTSCAN": "30002", "SCANS": "30002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-3923000000-1db176695d76c851635c"}, "peaks": [[59.012402, 104.0], [64.014503, 16.0], [71.012299, 122.0], [73.027901, 88.0], [83.012299, 30.0], [85.028099, 34.0], [87.007401, 339.0], [89.023102, 367.0], [90.026703, 30.0], [97.028099, 84.0], [101.0084, 24.0], [101.023102, 416.0], [102.026497, 80.0], [113.023201, 188.0], [114.026497, 17.0], [115.002502, 28.0], [115.038597, 20.0], [119.033699, 34.0], [126.055397, 16.0], [126.987099, 26.0], [129.003006, 30.0], [130.983093, 18.0], [131.034103, 91.0], [131.272202, 15.0], [138.054993, 19.0], [143.034195, 56.0], [149.044998, 24.0], [149.593506, 17.0], [154.050903, 17.0], [154.982803, 730.0], [161.044601, 115.0], [162.048798, 30.0], [168.014694, 200.0], [168.998596, 293.0], [174.955399, 63.0], [179.055893, 31.0], [182.800995, 16.0], [182.977707, 107.0], [191.055801, 29.0], [196.010895, 16.0], [208.047104, 22.0], [210.023895, 20.0], [221.066299, 28.0], [222.037399, 18.0], [252.036194, 106.0], [290.0896, 482.0], [312.068512, 29.0], [330.067505, 70.0], [356.048187, 20.0], [358.064301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 212.1049 Da; putative annotation: N/A; putative formula: C11H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351542", "EXTRACTSCAN": "30003", "SCANS": "30003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9600000000-a8a01c098cd15f6d26dc"}, "peaks": [[57.033501, 213.0], [59.012798, 534.0], [59.932098, 75.0], [71.012802, 219.0], [72.992104, 162.0], [73.028503, 234.0], [75.007698, 148.0], [75.680397, 71.0], [76.627296, 63.0], [80.915802, 107.0], [81.033501, 78.0], [83.048897, 125.0], [85.028297, 204.0], [87.002197, 95.0], [87.007698, 999.0], [87.043999, 134.0], [89.023499, 90.0], [97.064796, 245.0], [99.007401, 75.0], [99.044296, 246.0], [101.023102, 207.0], [103.003403, 74.0], [111.007202, 88.0], [111.044197, 77.0], [113.023201, 79.0], [113.059799, 178.0], [115.038902, 109.0], [125.022697, 90.0], [125.059502, 173.0], [127.038902, 304.0], [129.055099, 177.0], [135.080002, 84.0], [137.058807, 85.0], [143.070694, 222.0], [145.049393, 178.0], [151.077103, 78.0], [153.054703, 82.0], [157.086197, 69.0], [160.841599, 170.0], [169.087601, 88.0], [185.0802, 74.0], [189.075806, 64.0], [225.070404, 136.0], [315.146301, 129.0], [368.383209, 66.0], [375.162598, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 313.142 Da; putative annotation: N/A; putative formula: C19H24NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060065:scan:2108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351543", "EXTRACTSCAN": "30004", "SCANS": "30004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0913700000-c73acd2a48e2dce6ecd0"}, "peaks": [[122.581001, 53.0], [131.386505, 61.0], [131.443802, 70.0], [131.467697, 120.0], [131.475006, 156.0], [131.481201, 107.0], [131.486298, 146.0], [131.491592, 114.0], [131.496796, 247.0], [131.507202, 125.0], [131.516098, 93.0], [131.521896, 74.0], [131.535599, 60.0], [131.543503, 58.0], [131.566193, 54.0], [131.583893, 61.0], [135.705399, 54.0], [138.583099, 54.0], [143.137497, 63.0], [146.322296, 52.0], [148.076599, 58.0], [157.308594, 78.0], [161.060303, 52.0], [161.939194, 52.0], [165.406204, 52.0], [184.601898, 50.0], [193.729401, 49.0], [200.8302, 47.0], [223.450104, 54.0], [225.108704, 48.0], [243.296997, 53.0], [288.460602, 52.0], [289.596588, 53.0], [300.096191, 47.0], [303.195709, 386.0], [306.21051, 66.0], [307.167786, 49.0], [309.479797, 56.0], [323.025787, 50.0], [357.076904, 54.0], [361.202789, 99.0], [380.220703, 53.0], [402.011505, 55.0], [411.200592, 70.0], [417.226593, 65.0], [419.206787, 167.0], [425.565887, 57.0], [457.338287, 52.0], [461.217499, 999.0], [462.2211, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nicotinic acid adenine dinucleotide (delta mass: 327.2087 Da; putative annotation: N/A; putative formula: C15H29N5OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "990.295000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-07212018-2:scan:510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351544", "EXTRACTSCAN": "30005", "SCANS": "30005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0023291002-f718705b12a7a1a7c7eb"}, "peaks": [[174.979095, 122.0], [211.003296, 122.0], [251.047302, 122.0], [251.203903, 122.0], [268.394592, 122.0], [272.944397, 122.0], [310.100006, 122.0], [328.049988, 365.0], [331.662506, 122.0], [346.058289, 244.0], [408.00769, 122.0], [411.786102, 122.0], [426.03009, 122.0], [442.07019, 122.0], [449.015991, 122.0], [540.064392, 999.0], [541.049011, 122.0], [544.238892, 122.0], [544.581421, 122.0], [544.91748, 122.0], [546.440979, 122.0], [548.115417, 122.0], [548.598022, 122.0], [555.969727, 122.0], [557.27533, 122.0], [564.044128, 122.0], [582.358826, 122.0], [592.981323, 122.0], [626.275818, 122.0], [662.098816, 122.0], [663.079895, 122.0], [675.078796, 122.0], [753.181885, 122.0], [794.641907, 122.0], [868.236206, 244.0], [921.957703, 122.0], [929.056824, 122.0], [989.630005, 122.0], [990.016418, 122.0], [990.287415, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Allyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-7,8-diol (delta mass: 102.0392 Da; putative annotation: N/A; putative formula: C2H6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:3716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351545", "EXTRACTSCAN": "30006", "SCANS": "30006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3591000000-73f05a8e7a971ec7fc80"}, "peaks": [[57.0382, 144.0], [58.042099, 45.0], [58.062801, 12.0], [59.016602, 157.0], [60.021099, 18.0], [71.016899, 30.0], [73.033302, 10.0], [85.030602, 10.0], [89.026604, 21.0], [99.046204, 215.0], [100.050003, 92.0], [101.026001, 135.0], [101.0494, 18.0], [102.028702, 52.0], [113.0233, 11.0], [113.029404, 12.0], [114.028198, 12.0], [119.038498, 13.0], [125.024498, 128.0], [126.028099, 66.0], [143.035202, 29.0], [144.036499, 26.0], [159.030594, 37.0], [161.046204, 186.0], [162.049698, 134.0], [163.049698, 16.0], [233.104294, 31.0], [234.107697, 39.0], [251.114594, 341.0], [251.323502, 14.0], [252.118393, 999.0], [253.120605, 63.0], [253.131607, 30.0], [293.130005, 33.0], [294.129211, 102.0], [334.162109, 34.0], [352.179993, 14.0], [396.161713, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 294.2199 Da; putative annotation: N/A; putative formula: C18H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:6695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351546", "EXTRACTSCAN": "30007", "SCANS": "30007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-0900000000-2cb8d12f61749fa7cf6a"}, "peaks": [[72.991798, 85.0], [123.044296, 19.0], [133.028595, 52.0], [134.036697, 17.0], [135.044098, 954.0], [161.023499, 541.0], [179.034195, 999.0], [191.033798, 10.0], [197.044998, 204.0], [219.029495, 29.0], [223.169296, 15.0], [311.222595, 19.0], [341.066803, 55.0], [491.265015, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 254.0799 Da; putative annotation: N/A; putative formula: C13H18OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B0:scan:639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351547", "EXTRACTSCAN": "30008", "SCANS": "30008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3529000000-9a01afd6c48d506db6dc"}, "peaks": [[57.034698, 91.0], [59.014099, 188.0], [72.993401, 192.0], [73.0298, 114.0], [83.050797, 69.0], [85.0298, 86.0], [87.009102, 152.0], [87.045799, 62.0], [97.030197, 55.0], [99.045403, 74.0], [101.024902, 63.0], [109.066704, 56.0], [111.045898, 72.0], [113.025002, 59.0], [115.040604, 61.0], [121.066399, 73.0], [123.045998, 55.0], [123.082199, 57.0], [125.061401, 73.0], [135.082306, 80.0], [137.061005, 80.0], [139.040894, 73.0], [139.077194, 57.0], [149.061798, 59.0], [149.098297, 80.0], [151.076996, 85.0], [163.077499, 68.0], [163.113098, 54.0], [165.092896, 58.0], [167.072205, 66.0], [175.113998, 157.0], [177.093002, 63.0], [179.072403, 62.0], [193.087997, 69.0], [193.123795, 80.0], [219.103394, 130.0], [237.114304, 116.0], [255.123093, 62.0], [263.093994, 114.0], [281.10379, 212.0], [299.110809, 126.0], [307.08371, 62.0], [325.0896, 188.0], [325.139404, 106.0], [343.093811, 212.0], [343.141388, 131.0], [369.075989, 292.0], [369.128815, 77.0], [387.088898, 999.0], [387.13501, 639.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ329955 Dopamine|4-(2-aminoethyl)benzene-1,2-diol (delta mass: 25.9783 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351548", "EXTRACTSCAN": "30009", "SCANS": "30009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1900000000-162ccaa34e7d99182685"}, "peaks": [[65.001999, 117.0], [65.9972, 15.0], [66.033699, 27.0], [71.167, 12.0], [80.049301, 14.0], [92.013, 80.0], [92.0494, 115.0], [93.020798, 17.0], [108.044296, 278.0], [109.015602, 11.0], [120.044098, 244.0], [121.015701, 69.0], [122.023399, 999.0], [122.0597, 19.0], [123.026901, 11.0], [132.044296, 14.0], [134.023605, 39.0], [134.059906, 152.0], [136.039093, 19.0], [148.038895, 21.0], [150.054794, 70.0], [178.050003, 400.0], [178.066101, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 110.9926 Da; putative annotation: N/A; putative formula: C4HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P4_D1-D12_NEG:scan:2110", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351549", "EXTRACTSCAN": "30010", "SCANS": "30010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-599641aa7022c684bc3e"}, "peaks": [[57.556702, 19.0], [66.9235, 19.0], [78.124802, 17.0], [82.302902, 17.0], [82.588097, 19.0], [112.338402, 20.0], [114.478996, 21.0], [119.556297, 18.0], [122.5289, 19.0], [131.037994, 98.0], [132.044907, 491.0], [138.764496, 21.0], [144.0448, 999.0], [145.053604, 42.0], [146.060501, 240.0], [158.060303, 138.0], [173.516693, 71.0], [173.526093, 297.0], [175.087601, 34.0], [184.037598, 28.0], [190.654999, 17.0], [192.784698, 18.0], [195.794907, 19.0], [203.9702, 21.0], [211.455505, 17.0], [217.466202, 19.0], [219.076599, 141.0], [229.847702, 20.0], [241.058701, 293.0], [277.8255, 18.0], [278.145996, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6-quinolinesulfonamide (delta mass: 91.0113 Da; putative annotation: N/A; putative formula: C2H7NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:4563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351550", "EXTRACTSCAN": "30011", "SCANS": "30011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9751000000-c49c48e1f69f784c088f"}, "peaks": [[59.014301, 231.0], [61.985199, 307.0], [62.380798, 66.0], [72.986603, 66.0], [78.958298, 999.0], [79.558899, 66.0], [80.914597, 66.0], [87.007301, 77.0], [90.011101, 66.0], [93.037498, 66.0], [96.130402, 66.0], [96.685097, 66.0], [96.967201, 77.0], [98.959099, 66.0], [102.010399, 66.0], [111.019997, 66.0], [112.003899, 66.0], [114.999802, 66.0], [121.040703, 66.0], [123.635002, 66.0], [124.002502, 66.0], [125.028099, 66.0], [127.447098, 66.0], [138.980499, 154.0], [140.007996, 66.0], [141.004196, 77.0], [146.080505, 77.0], [152.993896, 77.0], [170.997604, 681.0], [173.9729, 66.0], [189.017807, 77.0], [200.020493, 66.0], [202.031006, 77.0], [205.0224, 66.0], [210.055496, 66.0], [214.052307, 66.0], [216.067902, 66.0], [222.014404, 66.0], [224.0271, 66.0], [226.034103, 66.0], [230.006805, 66.0], [242.219803, 231.0], [248.979004, 66.0], [249.966797, 66.0], [258.009491, 66.0], [267.090515, 66.0], [275.0289, 66.0], [284.056305, 66.0], [301.878815, 307.0], [302.081512, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 208.073 Da; putative annotation: N/A; putative formula: C5H13N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:3972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351551", "EXTRACTSCAN": "30012", "SCANS": "30012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-ec8a2fcc03b113a081fb"}, "peaks": [[72.991699, 100.0], [91.798103, 12.0], [107.048798, 11.0], [109.028198, 63.0], [117.033203, 13.0], [123.043701, 38.0], [133.028305, 37.0], [134.036194, 25.0], [135.0439, 999.0], [136.047501, 29.0], [137.023193, 27.0], [145.028793, 12.0], [151.038803, 15.0], [152.010498, 19.0], [161.023193, 314.0], [162.026794, 10.0], [167.034195, 39.0], [177.018494, 11.0], [179.033798, 182.0], [193.049393, 26.0], [197.044601, 95.0], [207.065399, 54.0], [240.042999, 11.0], [242.057999, 44.0], [254.057602, 18.0], [255.065903, 15.0], [257.081604, 44.0], [267.066589, 12.0], [269.081207, 29.0], [281.044189, 18.0], [282.052795, 37.0], [296.068207, 26.0], [300.0271, 34.0], [301.035004, 33.0], [311.092896, 13.0], [325.179901, 44.0], [369.169708, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-AMINOIMIDAZOLE-4-CARBOXAMIDE-1-BETA-RIBOFURANOSYL 5'-MONOPHOSPHATE (delta mass: 25.0003 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2GC03crt-10242018-1:scan:304", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351552", "EXTRACTSCAN": "30013", "SCANS": "30013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9512000000-a2084152c8f39c7e5f9d"}, "peaks": [[62.962799, 70.0], [78.722, 70.0], [78.960098, 999.0], [80.9291, 70.0], [82.279503, 70.0], [84.088501, 70.0], [87.324203, 70.0], [96.011002, 70.0], [96.976097, 140.0], [105.022797, 70.0], [106.024902, 70.0], [128.035599, 70.0], [133.005905, 70.0], [146.048706, 70.0], [149.568695, 70.0], [150.052505, 70.0], [150.984299, 70.0], [153.809097, 70.0], [177.057404, 70.0], [185.065308, 70.0], [189.349304, 70.0], [199.966095, 70.0], [211.003799, 217.0], [217.1026, 70.0], [240.929306, 70.0], [317.28891, 70.0], [319.049011, 70.0], [344.117706, 70.0], [362.061188, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Asp (delta mass: 99.0718 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF12-11172018-2:scan:482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351553", "EXTRACTSCAN": "30014", "SCANS": "30014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02c2-5932000000-f933ab431f5e66420d19"}, "peaks": [[70.068802, 111.0], [71.000603, 111.0], [73.038399, 111.0], [78.9617, 111.0], [81.440804, 111.0], [88.043701, 259.0], [96.010201, 999.0], [96.457497, 259.0], [96.614197, 111.0], [96.967003, 111.0], [97.112999, 111.0], [97.378899, 111.0], [97.886597, 111.0], [98.075203, 111.0], [98.192703, 111.0], [101.023102, 111.0], [109.029297, 111.0], [110.011703, 111.0], [114.023201, 111.0], [115.003601, 629.0], [116.076401, 111.0], [116.574303, 111.0], [117.496696, 111.0], [118.164803, 111.0], [120.940002, 111.0], [124.036499, 111.0], [126.971703, 111.0], [132.028595, 888.0], [134.031296, 111.0], [134.407501, 111.0], [135.276306, 111.0], [136.5121, 111.0], [139.090607, 111.0], [141.104004, 259.0], [146.888702, 111.0], [150.985504, 111.0], [156.944305, 111.0], [168.031006, 518.0], [212.108398, 999.0], [214.291199, 111.0], [215.081406, 111.0], [215.914398, 111.0], [217.033997, 111.0], [219.193802, 111.0], [230.108795, 111.0], [234.846207, 111.0], [265.824097, 111.0], [328.105011, 888.0], [345.854706, 111.0], [346.154114, 259.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 190.0397 Da; putative annotation: N/A; putative formula: C7H11O4P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351554", "EXTRACTSCAN": "30015", "SCANS": "30015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f72-4920000000-af7517124bebbaaa2551"}, "peaks": [[57.033501, 112.0], [59.012798, 350.0], [71.012802, 233.0], [72.992104, 163.0], [73.028503, 204.0], [75.007797, 109.0], [80.964302, 222.0], [83.012802, 107.0], [85.028397, 442.0], [87.007896, 262.0], [89.023399, 102.0], [97.028503, 105.0], [98.023598, 126.0], [99.007698, 127.0], [101.023499, 177.0], [102.9478, 607.0], [111.007698, 85.0], [112.039398, 172.0], [113.023399, 454.0], [118.942497, 114.0], [124.039902, 92.0], [136.039703, 88.0], [137.060104, 163.0], [138.055496, 131.0], [139.039307, 93.0], [146.937897, 999.0], [153.055099, 82.0], [161.045197, 89.0], [161.060593, 94.0], [161.096893, 132.0], [174.878296, 260.0], [177.055206, 85.0], [177.076004, 239.0], [177.091599, 143.0], [178.086807, 96.0], [178.123398, 85.0], [183.912598, 110.0], [190.086899, 96.0], [190.928497, 217.0], [203.1073, 123.0], [204.102097, 135.0], [205.0867, 140.0], [210.486603, 192.0], [218.8685, 232.0], [246.113693, 115.0], [248.092407, 94.0], [265.106689, 114.0], [292.082611, 89.0], [303.503113, 103.0], [309.097107, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 149.094 Da; putative annotation: N/A; putative formula: C8H11N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_H9:scan:262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351555", "EXTRACTSCAN": "30016", "SCANS": "30016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066s-7690000000-9f052ff7772a43937277"}, "peaks": [[53.808899, 66.0], [55.8633, 67.0], [59.013199, 378.0], [69.539803, 71.0], [71.0131, 132.0], [72.992599, 91.0], [73.0289, 184.0], [81.818199, 71.0], [83.013496, 97.0], [87.0448, 105.0], [92.018204, 79.0], [93.483704, 75.0], [96.764297, 74.0], [99.008499, 108.0], [99.045097, 202.0], [104.337997, 86.0], [105.391098, 78.0], [111.081703, 101.0], [115.039703, 126.0], [123.045502, 80.0], [125.061302, 87.0], [125.0979, 97.0], [153.128693, 199.0], [157.087601, 119.0], [168.042892, 123.0], [174.917007, 86.0], [179.108505, 92.0], [197.118301, 350.0], [199.097794, 113.0], [211.221497, 101.0], [213.113602, 208.0], [215.128693, 999.0], [223.097504, 112.0], [241.108902, 285.0], [248.763397, 98.0], [259.11911, 369.0], [259.15799, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 676.6155 Da; putative annotation: N/A; putative formula: C47H80O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.672000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:758_SPC-WM_n:scan:6949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351556", "EXTRACTSCAN": "30017", "SCANS": "30017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5901000000-d4c17446222af85a62a0"}, "peaks": [[83.012802, 49.0], [85.028503, 85.0], [87.007797, 64.0], [89.023598, 999.0], [89.029999, 31.0], [95.012703, 68.0], [101.023598, 929.0], [101.030502, 25.0], [113.023499, 456.0], [119.034103, 294.0], [125.023697, 24.0], [131.033905, 55.0], [143.033997, 93.0], [149.044296, 34.0], [161.0448, 105.0], [179.054703, 53.0], [282.279388, 29.0], [305.024414, 50.0], [305.062195, 32.0], [364.368805, 23.0], [366.3703, 27.0], [367.355194, 58.0], [392.389404, 56.0], [443.448212, 21.0], [648.633179, 111.0], [675.642822, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 220.034 Da; putative annotation: N/A; putative formula: C7H12N2O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:2723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351557", "EXTRACTSCAN": "30018", "SCANS": "30018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-6913000000-228b6dd430198c665e1e"}, "peaks": [[44.996399, 113.0], [59.009899, 166.0], [61.9828, 28.0], [71.010498, 113.0], [85.026001, 85.0], [85.995399, 28.0], [87.005798, 999.0], [89.021698, 85.0], [97.029404, 28.0], [99.0121, 28.0], [101.024696, 57.0], [102.994904, 28.0], [105.014297, 28.0], [111.004997, 178.0], [113.021797, 643.0], [117.020401, 113.0], [119.038803, 28.0], [120.015999, 28.0], [125.018501, 28.0], [129.0177, 142.0], [131.0336, 142.0], [141.017303, 57.0], [143.033798, 85.0], [144.991806, 28.0], [147.027893, 113.0], [149.042206, 28.0], [159.029999, 85.0], [161.042603, 28.0], [165.037003, 57.0], [172.952698, 28.0], [177.037094, 142.0], [178.040802, 28.0], [179.060501, 28.0], [180.028397, 28.0], [196.978897, 28.0], [207.041306, 57.0], [217.006393, 28.0], [222.057999, 142.0], [245.055801, 28.0], [254.923401, 28.0], [255.233093, 28.0], [276.942902, 28.0], [294.911011, 28.0], [296.878906, 28.0], [304.055389, 28.0], [312.09671, 651.0], [334.882812, 28.0], [335.070496, 28.0], [357.006897, 24.0], [397.211914, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [4,5-dihydroxy-6-(hydroxymethyl)-2-[2,4,6-trihydroxy-3-(4-hydroxybenzoyl)phenyl]oxan-3-yl] 3,4,5-trihydroxybenzoate (delta mass: 60.0211 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060093:scan:619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351558", "EXTRACTSCAN": "30019", "SCANS": "30019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0003940000-1e3e35e53cf23ba24896"}, "peaks": [[299.076996, 33.0], [305.066406, 31.0], [311.056, 29.0], [313.056, 23.0], [319.046692, 11.0], [329.066315, 81.0], [347.076813, 325.0], [359.077209, 21.0], [373.056091, 18.0], [377.087097, 129.0], [389.087494, 19.0], [403.067108, 21.0], [413.087585, 29.0], [431.098114, 21.0], [439.066895, 26.0], [449.10849, 175.0], [467.11911, 539.0], [481.076202, 13.0], [499.087891, 999.0], [526.004517, 19.0], [526.071106, 39.0], [526.126526, 21.0], [529.098694, 648.0], [541.098389, 97.0], [559.109497, 42.0], [565.098328, 64.0], [575.139587, 11.0], [583.10907, 21.0], [601.116882, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 266.1168 Da; putative annotation: N/A; putative formula: C15H14N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B1:scan:2446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351559", "EXTRACTSCAN": "30020", "SCANS": "30020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6369000000-13f9772caee52a2196c4"}, "peaks": [[57.034698, 144.0], [59.014099, 290.0], [72.993401, 200.0], [73.0298, 159.0], [79.957802, 74.0], [80.9655, 114.0], [83.050598, 78.0], [85.029503, 90.0], [87.009102, 203.0], [87.045303, 85.0], [96.960701, 208.0], [97.066399, 198.0], [99.0457, 85.0], [111.045998, 77.0], [113.025002, 88.0], [115.040298, 93.0], [123.082001, 72.0], [125.061501, 102.0], [135.082504, 80.0], [137.061203, 85.0], [139.076706, 77.0], [149.097702, 77.0], [151.077698, 74.0], [161.098007, 80.0], [177.093307, 75.0], [189.129807, 74.0], [205.123901, 143.0], [205.160706, 137.0], [221.118301, 90.0], [223.134903, 73.0], [231.140503, 137.0], [233.119095, 70.0], [249.115005, 134.0], [249.150894, 284.0], [267.124603, 71.0], [267.161499, 121.0], [275.129913, 114.0], [293.104309, 73.0], [293.1409, 316.0], [293.178589, 77.0], [311.1138, 75.0], [311.151489, 203.0], [319.120789, 71.0], [323.078888, 88.0], [337.130615, 337.0], [337.169495, 107.0], [355.139496, 329.0], [355.183197, 70.0], [381.116791, 289.0], [399.130005, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 122.1096 Da; putative annotation: N/A; putative formula: C9H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_lab22_A45M_NEG_MSMS_Rep3:scan:2005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351560", "EXTRACTSCAN": "30021", "SCANS": "30021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7c-9440000000-62cd8a703f06a003d8a9"}, "peaks": [[50.300499, 98.0], [51.949799, 95.0], [56.9725, 87.0], [57.509701, 99.0], [59.013699, 644.0], [60.2738, 87.0], [63.801601, 87.0], [64.401802, 92.0], [71.013802, 152.0], [84.833, 99.0], [87.008598, 999.0], [92.3741, 825.0], [97.980003, 105.0], [101.828201, 105.0], [104.597099, 104.0], [111.336403, 103.0], [115.678398, 109.0], [135.993896, 138.0], [139.1129, 136.0], [146.602997, 112.0], [151.1129, 380.0], [163.674896, 119.0], [168.280197, 127.0], [199.134003, 203.0], [211.133804, 216.0], [235.134003, 593.0], [253.144104, 678.0], [271.154114, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 52.031 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351561", "EXTRACTSCAN": "30022", "SCANS": "30022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-3930000000-fc19b11c33985dc4b7e6"}, "peaks": [[59.012699, 183.0], [68.858101, 140.0], [69.033302, 193.0], [71.565102, 220.0], [74.775597, 142.0], [80.963799, 293.0], [95.048798, 203.0], [107.049004, 477.0], [107.113098, 136.0], [109.064598, 194.0], [111.043503, 270.0], [111.0802, 254.0], [119.048599, 215.0], [121.028198, 155.0], [125.059097, 564.0], [137.059402, 999.0], [150.3246, 142.0], [181.050095, 174.0], [199.059906, 542.0], [202.932907, 133.0], [217.806702, 146.0], [243.0168, 335.0], [243.049698, 769.0], [243.122406, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 10.9978 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0094_1:scan:945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351562", "EXTRACTSCAN": "30023", "SCANS": "30023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mi-6900000000-60873f24b2814ef78edb"}, "peaks": [[56.0527, 51.0], [57.577999, 48.0], [57.5868, 49.0], [57.626202, 52.0], [59.0126, 338.0], [60.558399, 49.0], [71.010696, 66.0], [71.012703, 617.0], [72.991898, 384.0], [73.028198, 60.0], [74.149902, 52.0], [75.007599, 275.0], [83.012604, 104.0], [85.028198, 63.0], [86.489601, 52.0], [87.0075, 188.0], [87.317101, 48.0], [89.023003, 70.0], [95.906898, 52.0], [99.007599, 373.0], [99.924599, 102.0], [101.023102, 88.0], [103.002403, 63.0], [104.1129, 49.0], [106.152397, 48.0], [107.434402, 49.0], [109.017097, 51.0], [111.007301, 183.0], [112.263496, 48.0], [112.986603, 132.0], [114.9841, 517.0], [115.002502, 999.0], [115.919701, 62.0], [117.017998, 133.0], [126.054802, 183.0], [127.002502, 68.0], [129.018005, 191.0], [133.008102, 48.0], [137.973404, 50.0], [142.997498, 316.0], [145.012894, 177.0], [154.997299, 163.0], [158.974197, 116.0], [159.962402, 52.0], [173.007996, 99.0], [175.023605, 121.0], [180.662994, 49.0], [199.071106, 50.0], [203.082596, 57.0], [204.032806, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 220.0597 Da; putative annotation: 2-Keto-3-deoxyoctonic acid; putative formula: C8H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:2276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351563", "EXTRACTSCAN": "30024", "SCANS": "30024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9600000000-337c1fa1ba4ced8cc450"}, "peaks": [[44.9972, 48.0], [55.0172, 16.0], [57.034698, 16.0], [58.836102, 14.0], [59.013, 48.0], [59.6017, 14.0], [61.9883, 16.0], [71.011597, 64.0], [72.988701, 16.0], [75.007599, 32.0], [81.030701, 14.0], [84.016701, 14.0], [85.025803, 94.0], [86.737099, 32.0], [87.005699, 999.0], [87.916496, 14.0], [89.0242, 136.0], [89.873497, 14.0], [90.438004, 14.0], [91.199997, 14.0], [91.319504, 14.0], [92.928802, 14.0], [93.030403, 14.0], [94.7257, 14.0], [95.014503, 32.0], [97.022301, 32.0], [99.004898, 48.0], [101.028801, 16.0], [105.019897, 32.0], [109.026604, 32.0], [111.010696, 80.0], [112.012497, 14.0], [113.021698, 346.0], [115.005501, 16.0], [117.017197, 155.0], [119.043198, 16.0], [125.019897, 32.0], [129.019104, 80.0], [131.030197, 64.0], [141.018707, 64.0], [143.026901, 16.0], [147.032806, 96.0], [149.045395, 32.0], [153.021194, 32.0], [159.028107, 64.0], [165.038605, 16.0], [171.026505, 16.0], [177.036896, 80.0], [219.041901, 16.0], [397.247894, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 144.0422 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:2119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351564", "EXTRACTSCAN": "30025", "SCANS": "30025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9623000000-975d7015ae1026aa1a3d"}, "peaks": [[57.0331, 73.0], [57.3988, 31.0], [59.012501, 266.0], [65.509201, 31.0], [70.040199, 145.0], [71.012497, 509.0], [73.028099, 41.0], [74.0233, 300.0], [75.724998, 38.0], [76.442902, 39.0], [79.955803, 41.0], [80.0494, 46.0], [80.963898, 55.0], [81.815002, 39.0], [83.012497, 50.0], [85.028198, 281.0], [87.0075, 53.0], [89.023201, 63.0], [94.028503, 99.0], [95.012604, 101.0], [96.775299, 33.0], [96.781097, 45.0], [96.9589, 47.0], [99.007301, 64.0], [101.023201, 56.0], [109.789703, 37.0], [110.8293, 37.0], [113.023003, 477.0], [116.070099, 235.0], [123.007004, 45.0], [136.038895, 364.0], [143.0336, 42.0], [150.054504, 113.0], [150.065994, 38.0], [151.002304, 80.0], [161.044098, 83.0], [166.026398, 36.0], [166.0495, 83.0], [168.064301, 45.0], [181.049896, 74.0], [194.533096, 36.0], [206.045105, 400.0], [217.088104, 53.0], [248.093094, 123.0], [323.096405, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 146.2459 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_icMERS_48HRS_4_Lipid_014_NEG_23Nov16_Precious_HSS-T3_A924:scan:1916", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351565", "EXTRACTSCAN": "30026", "SCANS": "30026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0289000000-4ec8e25347f0963827f1"}, "peaks": [[101.183098, 15.0], [141.307007, 17.0], [163.247498, 131.0], [177.093506, 29.0], [194.084702, 42.0], [197.256805, 35.0], [199.039902, 15.0], [211.332001, 33.0], [212.138901, 45.0], [218.340897, 22.0], [225.245895, 25.0], [226.457001, 10.0], [236.327896, 24.0], [238.4077, 27.0], [239.344101, 50.0], [241.0858, 35.0], [243.170898, 24.0], [245.445404, 24.0], [251.241898, 13.0], [253.347504, 56.0], [254.389297, 12.0], [255.393997, 67.0], [257.369385, 33.0], [261.027191, 21.0], [263.269287, 74.0], [264.159607, 12.0], [265.356598, 54.0], [266.996704, 15.0], [277.441895, 103.0], [279.286285, 22.0], [281.198914, 23.0], [282.506409, 19.0], [283.421997, 23.0], [294.160492, 60.0], [295.257996, 125.0], [296.18399, 18.0], [297.569885, 14.0], [309.142395, 36.0], [312.173615, 39.0], [319.256287, 17.0], [320.386993, 44.0], [321.30191, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 673.3302 Da; putative annotation: N/A; putative formula: C45H43N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.376000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351566", "EXTRACTSCAN": "30027", "SCANS": "30027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2800900000-f582090ad0ca3d02d75a"}, "peaks": [[59.012798, 108.0], [71.012901, 66.0], [85.028503, 42.0], [89.023499, 90.0], [101.0233, 91.0], [111.241402, 40.0], [111.812698, 35.0], [112.428398, 39.0], [113.023499, 65.0], [114.510201, 36.0], [119.034103, 152.0], [124.0392, 39.0], [127.0504, 68.0], [128.034302, 76.0], [131.034195, 68.0], [142.050995, 85.0], [145.097702, 89.0], [153.619797, 35.0], [220.147095, 36.0], [293.845306, 46.0], [416.214813, 999.0], [513.376709, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 240.0998 Da; putative annotation: N/A; putative formula: C12H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ151_neg_1:scan:1475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351567", "EXTRACTSCAN": "30028", "SCANS": "30028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9647000000-14a695b8f5aae6f67250"}, "peaks": [[57.0336, 212.0], [59.012798, 397.0], [71.012802, 155.0], [71.049202, 165.0], [72.992104, 430.0], [73.028503, 292.0], [75.007698, 141.0], [79.9562, 139.0], [80.964203, 254.0], [83.049202, 213.0], [85.028397, 226.0], [87.007797, 453.0], [95.049004, 168.0], [97.028503, 181.0], [97.065002, 138.0], [99.007896, 173.0], [99.044197, 235.0], [101.023399, 187.0], [109.064499, 154.0], [111.044296, 165.0], [113.023697, 312.0], [113.059601, 141.0], [115.0392, 142.0], [123.080498, 140.0], [125.023499, 157.0], [125.059898, 175.0], [135.080597, 165.0], [137.059998, 163.0], [139.075104, 155.0], [165.091293, 143.0], [179.107193, 175.0], [179.143295, 175.0], [181.086594, 147.0], [205.123398, 181.0], [218.376099, 151.0], [218.402298, 423.0], [223.134201, 265.0], [249.112793, 185.0], [267.124115, 341.0], [267.160004, 170.0], [285.134613, 193.0], [311.114014, 329.0], [311.1492, 248.0], [329.121887, 229.0], [337.128815, 169.0], [337.167694, 140.0], [355.1026, 337.0], [355.142914, 161.0], [373.102112, 999.0], [373.149811, 779.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 174.141 Da; putative annotation: N/A; putative formula: C13H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_H7:scan:954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351568", "EXTRACTSCAN": "30029", "SCANS": "30029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9400000000-53e563b3c86fcd943b32"}, "peaks": [[59.013302, 613.0], [59.1749, 140.0], [60.171299, 124.0], [71.013496, 625.0], [73.0289, 168.0], [85.029404, 344.0], [89.024101, 999.0], [90.380501, 152.0], [101.024696, 459.0], [103.700302, 140.0], [113.024498, 260.0], [119.035698, 226.0], [137.098495, 159.0], [149.227295, 142.0], [169.942307, 157.0], [177.030594, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 405.216 Da; putative annotation: N/A; putative formula: C23H35NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:32:scan:3361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351569", "EXTRACTSCAN": "30030", "SCANS": "30030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4900420000-a60fb3154b6704019b40"}, "peaks": [[71.014, 262.0], [72.993401, 95.0], [73.029701, 249.0], [75.009102, 143.0], [83.050598, 141.0], [85.029999, 90.0], [87.009399, 100.0], [95.051003, 94.0], [97.030502, 180.0], [99.009903, 67.0], [107.051399, 137.0], [108.023003, 101.0], [109.0308, 427.0], [109.0672, 98.0], [111.0466, 91.0], [113.025803, 69.0], [121.030197, 71.0], [121.066902, 145.0], [123.046402, 121.0], [124.017097, 42.0], [125.025002, 164.0], [126.0569, 70.0], [127.040398, 168.0], [133.066498, 123.0], [135.045807, 92.0], [136.016693, 185.0], [137.024704, 105.0], [137.061005, 81.0], [147.081696, 78.0], [149.060196, 91.0], [153.019302, 116.0], [161.060303, 80.0], [171.080093, 68.0], [173.059097, 83.0], [175.0746, 80.0], [187.075302, 102.0], [187.0961, 74.0], [213.091095, 90.0], [366.172913, 140.0], [368.18811, 95.0], [422.196106, 83.0], [434.195709, 88.0], [436.212189, 193.0], [448.212799, 42.0], [452.209015, 156.0], [454.222107, 100.0], [466.224609, 42.0], [476.209015, 294.0], [494.219604, 457.0], [512.22937, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 160.0328 Da; putative annotation: N/A; putative formula: C5H10N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_74LM_BESC-866-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run315:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351570", "EXTRACTSCAN": "30031", "SCANS": "30031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0911050000-ca9da3ee3a85922780e5"}, "peaks": [[50.597099, 13.0], [69.537598, 16.0], [71.013298, 26.0], [80.598801, 17.0], [86.388901, 16.0], [101.0242, 24.0], [129.019897, 15.0], [133.029495, 187.0], [135.045197, 249.0], [138.244598, 17.0], [159.026199, 97.0], [159.046295, 30.0], [161.024399, 693.0], [161.040894, 68.0], [177.056595, 42.0], [179.035202, 291.0], [205.031006, 161.0], [218.444504, 16.0], [279.748413, 15.0], [293.083008, 43.0], [321.079102, 77.0], [331.650909, 17.0], [339.085693, 110.0], [501.142303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 95.9021 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048162TP72_1Philic_P3b7_01_14247:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351571", "EXTRACTSCAN": "30032", "SCANS": "30032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ko-2924000000-f488b2749c69b194f7e4"}, "peaks": [[85.946899, 127.0], [94.892403, 136.0], [94.980698, 523.0], [95.983902, 146.0], [99.906799, 174.0], [99.925301, 405.0], [100.933899, 564.0], [101.9058, 118.0], [101.9347, 263.0], [102.938301, 123.0], [109.054199, 118.0], [110.921204, 200.0], [110.932701, 153.0], [111.948898, 166.0], [115.901497, 340.0], [116.910301, 999.0], [116.929001, 265.0], [117.911003, 241.0], [125.929802, 144.0], [129.915894, 200.0], [132.904602, 394.0], [134.902695, 105.0], [155.922699, 161.0], [156.950302, 334.0], [167.963196, 151.0], [174.054703, 278.0], [192.047897, 291.0], [198.963196, 131.0], [211.0383, 110.0], [221.091003, 112.0], [225.965393, 183.0], [253.003204, 127.0], [255.113693, 136.0], [265.151794, 123.0], [266.153595, 112.0], [291.099213, 118.0], [291.973297, 168.0], [297.02771, 196.0], [317.976501, 140.0], [327.054413, 103.0], [357.21701, 123.0], [371.017395, 233.0], [372.949402, 142.0], [388.026489, 116.0], [389.023987, 825.0], [390.029114, 558.0], [391.02829, 207.0], [397.17691, 112.0], [415.186401, 136.0], [431.201111, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 354.2425 Da; putative annotation: N/A; putative formula: C21H30N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.325000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:3723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351572", "EXTRACTSCAN": "30033", "SCANS": "30033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9521000000-0341b79482c1521530ce"}, "peaks": [[51.082298, 87.0], [57.3895, 96.0], [59.012798, 999.0], [68.448799, 80.0], [71.012802, 661.0], [73.028503, 91.0], [85.028397, 161.0], [87.007797, 97.0], [87.669502, 80.0], [88.694702, 85.0], [89.023499, 437.0], [96.430702, 82.0], [97.051498, 96.0], [99.743599, 86.0], [101.023499, 501.0], [113.023598, 286.0], [119.033997, 307.0], [132.679901, 83.0], [134.605194, 83.0], [138.832199, 109.0], [143.345795, 101.0], [149.0784, 96.0], [151.0224, 105.0], [161.406494, 101.0], [184.686493, 88.0], [194.777298, 95.0], [201.149094, 126.0], [211.091705, 124.0], [216.128098, 86.0], [218.548706, 199.0], [218.556198, 142.0], [257.955505, 99.0], [268.178406, 91.0], [335.428802, 104.0], [357.265015, 341.0], [410.949493, 98.0], [514.388306, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 336.2716 Da; putative annotation: N/A; putative formula: C19H36N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.328000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N2:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351573", "EXTRACTSCAN": "30034", "SCANS": "30034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n1-5961010000-2e2a7b0ba8e02bb0e37d"}, "peaks": [[72.991997, 40.0], [84.020302, 40.0], [85.028297, 999.0], [87.007698, 127.0], [89.023201, 802.0], [95.012703, 47.0], [99.007599, 430.0], [99.0439, 148.0], [101.0233, 742.0], [103.919098, 296.0], [104.926804, 166.0], [111.0075, 136.0], [113.0233, 527.0], [119.033897, 449.0], [125.023499, 195.0], [129.018295, 215.0], [130.085999, 119.0], [131.033997, 120.0], [137.022995, 41.0], [137.095505, 43.0], [143.033905, 95.0], [147.0289, 135.0], [149.044296, 205.0], [158.937195, 127.0], [161.022995, 38.0], [161.044296, 130.0], [167.0336, 134.0], [168.005402, 61.0], [191.019394, 426.0], [191.055801, 58.0], [193.0495, 48.0], [205.034607, 48.0], [205.123398, 140.0], [209.0298, 950.0], [214.9646, 45.0], [216.980499, 277.0], [223.045898, 144.0], [249.061096, 508.0], [250.066498, 91.0], [253.050705, 244.0], [260.970398, 111.0], [267.071991, 184.0], [269.047394, 272.0], [335.186615, 266.0], [336.190887, 40.0], [338.980804, 53.0], [340.975891, 167.0], [373.150085, 56.0], [515.181519, 74.0], [515.25, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 402.2729 Da; putative annotation: N/A; putative formula: C20H38N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "704.413000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A12_GA12_01_3303:scan:514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351574", "EXTRACTSCAN": "30035", "SCANS": "30035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0622009100-74d66f2f0af890ac17e6"}, "peaks": [[110.0597, 24.0], [112.244499, 16.0], [123.055199, 14.0], [125.071999, 38.0], [130.048203, 74.0], [141.067993, 166.0], [142.052002, 56.0], [142.089401, 53.0], [154.093002, 27.0], [165.557297, 13.0], [171.119705, 33.0], [196.101501, 50.0], [197.091599, 28.0], [198.075607, 138.0], [215.106003, 89.0], [228.097595, 42.0], [241.127808, 26.0], [267.122009, 27.0], [278.154907, 30.0], [284.127899, 90.0], [327.158691, 21.0], [340.153595, 258.0], [354.180298, 21.0], [554.40509, 27.0], [586.413086, 14.0], [653.802429, 11.0], [660.425171, 999.0], [661.430176, 38.0], [662.764099, 15.0], [704.407898, 195.0], [704.588318, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 86.159 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_Project03_P_A_QC_NIST_L_012_NEG_12Oct17_Lola-WCSH5805:scan:104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351575", "EXTRACTSCAN": "30036", "SCANS": "30036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009000000-9c622aeef5279a492824"}, "peaks": [[287.116089, 56.0], [297.2164, 93.0], [309.023407, 155.0], [331.247986, 999.0], [332.260101, 239.0], [373.833313, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 321.9646 Da; putative annotation: N/A; putative formula: C11H14OS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_C18neg:scan:2298", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351576", "EXTRACTSCAN": "30037", "SCANS": "30037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-5900000000-af1f3aaaa45c16c0be3e"}, "peaks": [[57.033199, 72.0], [59.0126, 377.0], [71.012497, 328.0], [72.991699, 193.0], [75.007301, 181.0], [79.955902, 194.0], [85.028099, 545.0], [87.0075, 206.0], [88.039101, 69.0], [89.023003, 135.0], [91.021004, 71.0], [93.033203, 330.0], [95.012497, 166.0], [96.958801, 426.0], [99.007401, 220.0], [103.002403, 81.0], [108.044197, 86.0], [111.0439, 77.0], [113.023102, 748.0], [115.002197, 67.0], [117.018097, 72.0], [118.964996, 170.0], [125.0233, 118.0], [127.050201, 71.0], [128.0345, 105.0], [134.045898, 489.0], [135.043503, 138.0], [145.060806, 438.0], [146.960602, 168.0], [148.039597, 181.0], [149.059692, 69.0], [152.034195, 121.0], [153.054794, 119.0], [165.018204, 78.0], [167.019806, 86.0], [168.029205, 80.0], [168.980499, 112.0], [172.990601, 999.0], [173.994095, 73.0], [174.955399, 219.0], [175.024307, 117.0], [179.056793, 191.0], [193.034302, 84.0], [193.049301, 96.0], [196.976196, 125.0], [218.9888, 79.0], [227.997192, 173.0], [233.012207, 168.0], [249.007904, 78.0], [321.058289, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Chloro-5-(1H-pyrrol-2-yl)-1,3-dihydro-1,4-benzodiazepin-2-one (delta mass: 8.9844 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Ga.mo._1-C,6_01_16812:scan:1729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351577", "EXTRACTSCAN": "30038", "SCANS": "30038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0290000000-609d65b6363893cdc3db"}, "peaks": [[66.843102, 23.0], [70.218498, 18.0], [76.449997, 23.0], [82.626198, 15.0], [87.2883, 17.0], [93.794502, 15.0], [96.524902, 22.0], [96.962402, 39.0], [98.963898, 21.0], [140.384201, 17.0], [149.652893, 23.0], [150.346893, 16.0], [150.736603, 15.0], [157.899597, 18.0], [160.162506, 20.0], [178.427704, 16.0], [179.817398, 16.0], [185.819397, 15.0], [193.878998, 16.0], [194.463806, 17.0], [195.044693, 289.0], [196.050293, 37.0], [196.493301, 16.0], [197.021698, 62.0], [197.583801, 19.0], [205.207504, 18.0], [207.051102, 23.0], [210.026794, 17.0], [210.737, 17.0], [211.039795, 251.0], [212.0439, 51.0], [213.978699, 21.0], [223.039307, 17.0], [223.1745, 29.0], [224.043106, 23.0], [235.393295, 17.0], [237.302795, 16.0], [238.021301, 20.0], [238.125198, 19.0], [238.515305, 15.0], [238.900208, 31.0], [239.034103, 999.0], [240.0392, 113.0], [252.057907, 20.0], [255.523102, 16.0], [265.009796, 51.0], [265.983795, 18.0], [266.145996, 81.0], [267.034088, 143.0], [267.142395, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 273.1399 Da; putative annotation: N/A; putative formula: C13H23NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:7889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351578", "EXTRACTSCAN": "30039", "SCANS": "30039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-0009500000-c726b79f768dfd924c36"}, "peaks": [[154.105301, 63.0], [164.071701, 97.0], [363.184601, 288.0], [365.191315, 289.0], [393.184601, 999.0], [393.200897, 200.0], [419.115387, 309.0], [437.132385, 263.0], [437.205902, 158.0], [437.229492, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-histamine; LC-tDDA; CE20 (delta mass: 73.0169 Da; putative annotation: N/A; putative formula: C2H3NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C6:scan:6763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351579", "EXTRACTSCAN": "30040", "SCANS": "30040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-7900000000-3ce6fc8139f95527ad16"}, "peaks": [[58.029701, 427.0], [62.516102, 111.0], [63.4202, 121.0], [67.360001, 112.0], [69.133698, 128.0], [75.530098, 121.0], [80.0383, 365.0], [80.267799, 131.0], [81.041801, 221.0], [81.046303, 398.0], [82.0494, 235.0], [90.017097, 138.0], [91.974602, 130.0], [93.0466, 133.0], [94.049896, 302.0], [98.192299, 159.0], [98.277496, 114.0], [110.073898, 990.0], [111.070702, 172.0], [111.077202, 999.0], [138.039703, 192.0], [154.063507, 477.0], [155.067398, 775.0], [157.247894, 145.0], [190.880402, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 66.9042 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_30_PJ110:scan:8555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351580", "EXTRACTSCAN": "30041", "SCANS": "30041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1190000000-565cd7c0eb213afff19a"}, "peaks": [[52.131901, 53.0], [52.132401, 88.0], [52.132801, 103.0], [52.133301, 87.0], [52.133701, 48.0], [84.908096, 40.0], [84.909103, 76.0], [84.910004, 91.0], [84.910896, 76.0], [84.911903, 42.0], [85.051102, 40.0], [85.052002, 74.0], [85.053001, 93.0], [85.053902, 84.0], [85.054901, 54.0], [110.985603, 54.0], [110.987, 85.0], [110.988403, 94.0], [110.989799, 76.0], [110.991203, 41.0], [182.948105, 40.0], [182.951004, 86.0], [182.953995, 110.0], [182.957001, 93.0], [182.9599, 48.0], [190.043701, 42.0], [190.046799, 74.0], [190.050003, 87.0], [190.053101, 74.0], [190.056305, 44.0], [210.938202, 114.0], [210.941803, 435.0], [210.945496, 767.0], [210.949203, 999.0], [210.952896, 769.0], [210.956604, 450.0], [210.960205, 157.0], [210.963898, 56.0], [210.967606, 34.0], [228.946899, 29.0], [228.951096, 77.0], [228.955307, 194.0], [228.959396, 265.0], [228.963593, 217.0], [228.967697, 122.0], [228.971893, 49.0], [228.976105, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 38:4 (delta mass: 207.0703 Da; putative annotation: N/A; putative formula: C7H9N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "792.559000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_3_NEG_C18:scan:11558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351581", "EXTRACTSCAN": "30042", "SCANS": "30042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0089000000-047e344f25302a9439c3"}, "peaks": [[59.013599, 31.0], [78.958801, 85.0], [168.043198, 82.0], [205.196198, 20.0], [224.069901, 59.0], [255.233704, 120.0], [259.243591, 88.0], [281.24939, 741.0], [281.285614, 16.0], [285.259308, 10.0], [303.233887, 999.0], [329.209686, 13.0], [329.249603, 142.0], [488.315704, 10.0], [506.325104, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 306.169 Da; putative annotation: N/A; putative formula: C15H22N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351582", "EXTRACTSCAN": "30043", "SCANS": "30043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054o-9700000000-11dac9239135ce664e0f"}, "peaks": [[55.0186, 51.0], [59.013699, 549.0], [60.647598, 42.0], [64.911301, 43.0], [71.013702, 408.0], [72.993103, 102.0], [75.009102, 197.0], [79.957603, 339.0], [80.965599, 95.0], [85.0299, 464.0], [87.009201, 81.0], [99.009499, 128.0], [113.025597, 408.0], [114.899696, 52.0], [124.008904, 74.0], [138.032394, 66.0], [143.108597, 999.0], [151.331207, 52.0], [175.025406, 110.0], [177.582504, 52.0], [181.037399, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 131.0042 Da; putative annotation: N/A; putative formula: C4H5NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_Pool001:scan:6132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351583", "EXTRACTSCAN": "30044", "SCANS": "30044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-5910000000-a693bc36bd117ea1fa8d"}, "peaks": [[58.5919, 84.0], [59.0126, 984.0], [68.6418, 74.0], [71.012703, 317.0], [75.463997, 89.0], [87.007599, 80.0], [89.0233, 410.0], [96.044296, 505.0], [100.0215, 85.0], [101.0233, 971.0], [114.055, 963.0], [119.033798, 868.0], [125.295197, 80.0], [126.536003, 82.0], [128.033798, 81.0], [129.988907, 83.0], [162.022095, 999.0], [185.388397, 88.0], [199.990005, 84.0], [216.846695, 95.0], [236.476501, 100.0], [238.075699, 163.0], [243.810196, 93.0], [282.065308, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 166.0265 Da; putative annotation: N/A; putative formula: C8H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:4940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351584", "EXTRACTSCAN": "30045", "SCANS": "30045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1905000000-689e91727e8b8fd45bb7"}, "peaks": [[57.0331, 27.0], [59.012199, 26.0], [67.017502, 72.0], [69.5438, 129.0], [72.5093, 24.0], [81.033203, 56.0], [83.049004, 35.0], [92.457298, 24.0], [93.033096, 26.0], [96.776604, 34.0], [96.782097, 22.0], [107.048698, 115.0], [123.080399, 122.0], [133.018997, 34.0], [133.028107, 425.0], [134.035995, 227.0], [135.0439, 59.0], [137.022797, 48.0], [149.059601, 211.0], [161.023407, 32.0], [167.070007, 202.0], [176.046707, 105.0], [177.017502, 70.0], [178.026505, 29.0], [179.070404, 43.0], [190.997894, 29.0], [191.069702, 95.0], [193.049606, 694.0], [203.033905, 71.0], [221.044693, 52.0], [235.060303, 41.0], [236.067505, 39.0], [331.118988, 999.0], [331.154785, 97.0], [332.119293, 28.0], [343.116486, 31.0], [375.106903, 374.0], [375.14801, 72.0], [375.241211, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 774.4204 Da; putative annotation: N/A; putative formula: C43H58N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351585", "EXTRACTSCAN": "30046", "SCANS": "30046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uy3-6900330104-281d2161db7d6b312c2b"}, "peaks": [[71.012604, 515.0], [89.023003, 854.0], [97.028503, 168.0], [101.023201, 342.0], [110.790001, 135.0], [112.984802, 179.0], [113.023201, 301.0], [115.038902, 170.0], [119.033699, 414.0], [126.031197, 146.0], [142.885895, 137.0], [143.033707, 212.0], [161.046799, 127.0], [433.091797, 136.0], [441.337189, 511.0], [489.638611, 154.0], [567.371826, 718.0], [568.374817, 192.0], [724.396973, 135.0], [776.110413, 144.0], [838.812622, 159.0], [953.474304, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 414.385 Da; putative annotation: N/A; putative formula: C29H50O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:23166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351586", "EXTRACTSCAN": "30047", "SCANS": "30047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc0-3491230000-0f694501384ac6645581"}, "peaks": [[55.019901, 31.0], [59.018002, 137.0], [59.022499, 53.0], [59.036598, 21.0], [71.016403, 370.0], [73.031898, 82.0], [73.038498, 59.0], [85.034203, 158.0], [85.040901, 76.0], [85.084503, 25.0], [99.009102, 123.0], [101.025902, 509.0], [101.0438, 28.0], [101.116898, 14.0], [110.973, 43.0], [113.024101, 219.0], [119.026604, 15.0], [159.032394, 138.0], [161.047501, 174.0], [171.105392, 108.0], [275.206909, 114.0], [277.218414, 263.0], [279.230804, 846.0], [280.231201, 46.0], [281.249512, 999.0], [293.207611, 258.0], [295.233398, 224.0], [310.980804, 36.0], [311.223389, 411.0], [400.867096, 288.0], [443.091492, 346.0], [445.377289, 87.0], [545.143372, 128.0], [575.198975, 247.0], [575.357117, 132.0], [575.388489, 164.0], [575.416321, 132.0], [575.449524, 66.0], [575.50531, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 252.1008 Da; putative annotation: N/A; putative formula: C14H20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230823_NEG_B3:scan:2109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351587", "EXTRACTSCAN": "30048", "SCANS": "30048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2359000000-8e0042b11291c70e7a21"}, "peaks": [[57.034801, 78.0], [59.014099, 148.0], [72.993401, 119.0], [73.0299, 91.0], [83.050499, 305.0], [85.0299, 45.0], [87.009102, 135.0], [87.045601, 48.0], [99.0457, 49.0], [109.066498, 44.0], [111.045898, 55.0], [113.025299, 71.0], [115.040497, 70.0], [116.929199, 80.0], [125.061501, 54.0], [127.040604, 96.0], [130.087799, 105.0], [135.082306, 52.0], [149.098099, 56.0], [151.077499, 45.0], [163.113403, 51.0], [165.093399, 44.0], [167.072403, 46.0], [175.113998, 48.0], [177.092804, 47.0], [191.108902, 73.0], [191.145203, 129.0], [207.140106, 48.0], [217.123703, 99.0], [235.099503, 45.0], [235.134903, 216.0], [243.171997, 159.0], [249.072205, 51.0], [253.145294, 103.0], [257.151794, 577.0], [261.11441, 82.0], [279.124786, 238.0], [279.161804, 97.0], [297.135315, 165.0], [297.174713, 55.0], [323.114288, 223.0], [323.152893, 108.0], [341.121307, 257.0], [341.162415, 102.0], [341.205994, 334.0], [367.097992, 275.0], [367.149109, 48.0], [385.112091, 999.0], [385.156006, 428.0], [385.2005, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 414.2884 Da; putative annotation: N/A; putative formula: C25H38N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "607.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096989_n:scan:2441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351588", "EXTRACTSCAN": "30049", "SCANS": "30049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4910110000-6168138d423bbaaf6234"}, "peaks": [[59.012199, 94.0], [71.0121, 190.0], [72.9916, 431.0], [75.007103, 74.0], [78.957397, 60.0], [85.027901, 145.0], [86.657898, 79.0], [87.007301, 67.0], [105.0177, 163.0], [106.601402, 62.0], [110.4375, 55.0], [112.9842, 999.0], [113.023003, 293.0], [149.059799, 202.0], [160.631607, 64.0], [161.008408, 112.0], [175.024506, 112.0], [176.083099, 136.0], [181.077103, 55.0], [263.810211, 63.0], [271.226898, 56.0], [287.754913, 65.0], [297.242615, 96.0], [392.477692, 61.0], [453.339813, 140.0], [471.347198, 192.0], [539.337524, 320.0], [607.378479, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351589", "EXTRACTSCAN": "30050", "SCANS": "30050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9514000000-70db5219197e411e7316"}, "peaks": [[50.431301, 54.0], [57.0336, 119.0], [59.012901, 261.0], [69.033501, 88.0], [71.012901, 249.0], [72.992104, 292.0], [73.028397, 275.0], [75.007698, 276.0], [83.049797, 102.0], [85.028503, 212.0], [86.023598, 53.0], [87.007896, 151.0], [87.043999, 80.0], [89.023598, 111.0], [95.0495, 89.0], [97.028503, 171.0], [97.064598, 76.0], [99.007896, 60.0], [99.044098, 237.0], [101.023399, 136.0], [107.0494, 72.0], [109.028099, 109.0], [111.043999, 176.0], [112.039902, 70.0], [113.023499, 129.0], [113.059898, 83.0], [115.0392, 81.0], [123.044296, 135.0], [125.060204, 186.0], [125.505699, 54.0], [127.039597, 58.0], [131.033798, 72.0], [134.441406, 54.0], [137.060104, 159.0], [141.055496, 78.0], [151.076004, 141.0], [164.518707, 59.0], [184.546494, 59.0], [225.642807, 120.0], [244.639297, 69.0], [289.122101, 183.0], [315.110199, 208.0], [333.116699, 999.0], [333.157013, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 133.1147 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_VU-017111394_L_087_NEG_10Oct16_Lola-WCSH8005:scan:673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351590", "EXTRACTSCAN": "30051", "SCANS": "30051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0290000000-e88a22f32fe778987389"}, "peaks": [[73.134102, 25.0], [87.152397, 17.0], [95.187302, 18.0], [97.073196, 18.0], [99.157097, 25.0], [113.167297, 44.0], [126.106499, 87.0], [127.042099, 71.0], [129.122498, 39.0], [135.086304, 26.0], [137.112106, 23.0], [141.100403, 23.0], [142.165894, 17.0], [155.013702, 23.0], [165.111801, 35.0], [166.0867, 62.0], [167.151901, 71.0], [169.275497, 32.0], [175.143204, 18.0], [181.050705, 35.0], [183.304794, 33.0], [185.126907, 49.0], [187.253403, 17.0], [195.214203, 118.0], [197.111496, 37.0], [199.1409, 28.0], [201.106003, 26.0], [207.179901, 34.0], [211.093903, 36.0], [213.220901, 16.0], [215.237198, 19.0], [217.062607, 281.0], [225.136993, 68.0], [227.138504, 75.0], [237.245499, 113.0], [239.178696, 335.0], [241.129196, 122.0], [243.259705, 17.0], [251.215103, 35.0], [253.130798, 38.0], [255.216599, 530.0], [257.228485, 98.0], [263.144409, 67.0], [269.243591, 32.0], [271.364807, 23.0], [281.169891, 999.0], [281.779785, 32.0], [282.924988, 20.0], [298.292511, 54.0], [299.165588, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 135.058 Da; putative annotation: N/A; putative formula: C2H9N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097057_n:scan:915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351591", "EXTRACTSCAN": "30052", "SCANS": "30052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9411030000-8159cb3c42b5095d5199"}, "peaks": [[57.354, 125.0], [59.012299, 685.0], [71.012497, 282.0], [72.991699, 170.0], [75.007004, 148.0], [80.316704, 136.0], [82.406898, 147.0], [86.829498, 149.0], [87.007301, 142.0], [89.023003, 416.0], [91.729202, 139.0], [98.550201, 162.0], [99.0439, 173.0], [101.023102, 224.0], [113.022598, 200.0], [123.044098, 237.0], [134.044495, 157.0], [137.0224, 161.0], [145.722397, 153.0], [151.039307, 172.0], [234.160995, 172.0], [247.446304, 174.0], [278.117188, 194.0], [323.153412, 219.0], [335.099091, 201.0], [499.181213, 188.0], [517.191528, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 405.1189 Da; putative annotation: N/A; putative formula: C16H24NO9P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "596.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351592", "EXTRACTSCAN": "30053", "SCANS": "30053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5920000000-4a5acc2f06e67cf86d77"}, "peaks": [[83.012604, 30.0], [84.0205, 22.0], [85.028297, 999.0], [86.031601, 61.0], [101.023201, 19.0], [111.007599, 172.0], [112.011002, 13.0], [121.028, 14.0], [129.018295, 452.0], [130.021805, 31.0], [138.031494, 11.0], [139.002701, 14.0], [147.029007, 226.0], [148.032501, 14.0], [149.023499, 29.0], [153.054794, 67.0], [164.046997, 100.0], [165.054794, 26.0], [173.008301, 52.0], [175.039001, 40.0], [179.070496, 22.0], [182.021103, 15.0], [191.019104, 106.0], [193.050201, 12.0], [195.065796, 11.0], [196.036804, 11.0], [197.044998, 267.0], [198.048203, 30.0], [205.050095, 46.0], [208.037399, 22.0], [209.029694, 41.0], [211.061493, 11.0], [222.052597, 16.0], [223.060898, 263.0], [224.064407, 40.0], [237.076797, 26.0], [265.071808, 64.0], [269.045807, 13.0], [291.087097, 11.0], [327.072388, 15.0], [341.10321, 11.0], [399.132996, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin///(-)-citrinin CollisionEnergy:102040 (delta mass: 135.8722 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.949000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-11-Neg_01_5825:scan:4290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351593", "EXTRACTSCAN": "30054", "SCANS": "30054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0920000000-28c244e7a9a399e18fc5"}, "peaks": [[112.985397, 949.0], [113.121597, 57.0], [113.151001, 44.0], [113.400398, 63.0], [113.786201, 52.0], [113.989601, 127.0], [114.293999, 68.0], [114.621201, 72.0], [133.343201, 52.0], [150.197601, 50.0], [152.978104, 323.0], [154.973404, 999.0], [155.540604, 44.0], [194.967407, 194.0], [196.962402, 111.0], [204.972794, 122.0], [214.9729, 168.0], [248.9617, 137.0], [249.083801, 52.0], [249.964706, 116.0], [250.477005, 61.0], [288.952515, 325.0], [290.032013, 61.0], [383.007202, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 175.1855 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.257000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crt-10062018-2:scan:2388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351594", "EXTRACTSCAN": "30055", "SCANS": "30055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-2649000000-e07dae4dd0c76894d311"}, "peaks": [[73.032997, 83.0], [75.010201, 83.0], [81.034401, 83.0], [83.050903, 222.0], [85.936798, 83.0], [99.927803, 83.0], [101.500397, 83.0], [108.060097, 83.0], [111.010597, 83.0], [119.039902, 83.0], [127.040604, 83.0], [134.059799, 83.0], [135.047195, 83.0], [146.935898, 83.0], [151.488297, 83.0], [155.4776, 83.0], [167.053101, 83.0], [168.016098, 83.0], [174.955597, 83.0], [183.019699, 83.0], [184.019897, 83.0], [185.018997, 83.0], [185.120804, 83.0], [186.128601, 83.0], [186.527496, 83.0], [193.977097, 83.0], [198.028702, 83.0], [199.029205, 83.0], [211.209503, 83.0], [229.108795, 83.0], [255.242401, 83.0], [265.260193, 83.0], [266.180695, 83.0], [268.213715, 83.0], [269.261993, 83.0], [271.041687, 83.0], [281.236511, 139.0], [282.255493, 83.0], [283.204987, 83.0], [286.990112, 83.0], [297.2612, 83.0], [305.875702, 83.0], [308.260406, 83.0], [309.247711, 722.0], [309.83139, 83.0], [310.24649, 222.0], [311.902191, 83.0], [312.970215, 83.0], [314.105103, 83.0], [327.25769, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 674.5997 Da; putative annotation: N/A; putative formula: C47H78O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.656000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SPC-WM_n:scan:6295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351595", "EXTRACTSCAN": "30056", "SCANS": "30056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-a57f038ad4411acd9e8e"}, "peaks": [[83.0131, 53.0], [85.028603, 87.0], [87.008102, 63.0], [89.023598, 999.0], [89.028702, 19.0], [95.013199, 60.0], [97.028702, 13.0], [99.007896, 12.0], [101.023598, 924.0], [113.014198, 12.0], [113.023598, 453.0], [113.0327, 11.0], [119.034103, 257.0], [125.0242, 20.0], [131.034302, 50.0], [143.034103, 103.0], [149.044495, 25.0], [161.045105, 101.0], [179.055893, 71.0], [237.222504, 14.0], [263.237488, 22.0], [305.03891, 53.0], [347.334015, 11.0], [364.355011, 21.0], [365.342194, 70.0], [390.375305, 68.0], [406.371796, 14.0], [628.600525, 14.0], [646.614075, 177.0], [714.619019, 11.0], [808.669128, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 385.3443 Da; putative annotation: N/A; putative formula: C25H43N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2746:QC08_MSMS_400_1000_HIL_POS:scan:864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351596", "EXTRACTSCAN": "30057", "SCANS": "30057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070i-9201100000-09bd5f31964aa5537942"}, "peaks": [[51.7486, 91.0], [54.5023, 103.0], [56.374901, 85.0], [59.013599, 999.0], [60.1619, 97.0], [64.708, 103.0], [68.998398, 108.0], [71.013901, 931.0], [72.992798, 140.0], [75.008797, 489.0], [81.034698, 105.0], [85.029503, 579.0], [87.008598, 525.0], [89.024597, 194.0], [95.013603, 173.0], [99.008904, 217.0], [113.024597, 731.0], [125.9076, 119.0], [154.187393, 112.0], [175.024506, 194.0], [209.817703, 115.0], [308.798798, 117.0], [335.87381, 132.0], [345.2099, 123.0], [361.349701, 142.0], [397.927704, 114.0], [403.358795, 625.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 12.0729 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F2:scan:849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351597", "EXTRACTSCAN": "30058", "SCANS": "30058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-076r-9700000000-24c2513c30ab4d9a0be1"}, "peaks": [[50.580399, 46.0], [55.0182, 58.0], [57.033901, 58.0], [58.005199, 71.0], [59.013199, 834.0], [71.013397, 515.0], [72.992401, 74.0], [73.028999, 613.0], [83.013603, 128.0], [85.029198, 559.0], [89.024002, 112.0], [95.013603, 81.0], [95.299004, 43.0], [99.008499, 128.0], [99.081398, 77.0], [101.024399, 145.0], [104.592796, 51.0], [113.024597, 189.0], [113.097198, 349.0], [125.097099, 85.0], [127.076599, 89.0], [129.092194, 999.0], [131.034897, 159.0], [140.189102, 65.0], [141.092102, 282.0], [143.1073, 59.0], [160.8927, 173.0], [161.046005, 111.0], [161.097504, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 2.3813 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S065:scan:21010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351598", "EXTRACTSCAN": "30059", "SCANS": "30059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-0349000000-ee0f57827886a5a39790"}, "peaks": [[113.024399, 95.0], [146.043594, 86.0], [158.032501, 67.0], [159.044098, 358.0], [167.108902, 126.0], [175.024796, 259.0], [187.043304, 110.0], [200.077698, 76.0], [217.160004, 26.0], [227.133102, 108.0], [270.11319, 905.0], [271.117798, 206.0], [272.135101, 323.0], [325.117889, 64.0], [339.140411, 99.0], [339.170288, 165.0], [339.191589, 394.0], [341.122406, 231.0], [342.116913, 132.0], [343.133606, 999.0], [343.166687, 100.0], [343.209991, 66.0], [344.132294, 217.0], [344.147705, 182.0], [345.034088, 133.0], [345.156097, 413.0], [345.176605, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 96.0269 Da; putative annotation: N/A; putative formula: N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098363_n:scan:123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351599", "EXTRACTSCAN": "30060", "SCANS": "30060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-2910000000-13882ada307cc038fd8c"}, "peaks": [[59.012402, 317.0], [71.012299, 70.0], [72.9916, 61.0], [73.027901, 116.0], [75.007103, 115.0], [78.957497, 54.0], [83.012398, 81.0], [85.027802, 116.0], [89.022797, 71.0], [96.958801, 200.0], [99.007202, 127.0], [101.023003, 66.0], [105.017998, 54.0], [111.043701, 67.0], [113.022903, 95.0], [114.987099, 47.0], [117.018204, 212.0], [119.0336, 999.0], [125.022797, 49.0], [127.002502, 218.0], [127.024399, 47.0], [129.017899, 131.0], [131.033707, 69.0], [139.001602, 80.0], [141.018005, 52.0], [149.043701, 82.0], [156.998398, 160.0], [157.013107, 520.0], [157.060501, 73.0], [159.014801, 45.0], [159.028397, 119.0], [162.964401, 65.0], [163.060196, 200.0], [171.014801, 84.0], [171.028503, 78.0], [172.992706, 45.0], [178.950195, 51.0], [178.977798, 121.0], [179.055298, 113.0], [184.993393, 296.0], [231.0345, 70.0], [241.082901, 83.0], [253.093597, 55.0], [260.954712, 56.0], [281.099396, 96.0], [299.034698, 68.0], [299.078613, 109.0], [299.110107, 105.0], [299.138, 73.0], [299.259094, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 90.2203 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_VU-032235228_L_108_NEG_11Oct16_Lola-WCSH8005:scan:1773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351600", "EXTRACTSCAN": "30061", "SCANS": "30061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0490000000-6ee56b2a32d078cf5839"}, "peaks": [[80.979301, 29.0], [83.161499, 70.0], [99.080399, 72.0], [107.224503, 63.0], [111.137703, 40.0], [113.1502, 26.0], [123.217102, 45.0], [125.164001, 14.0], [127.036003, 241.0], [137.2202, 41.0], [139.138596, 45.0], [141.172607, 34.0], [149.119598, 34.0], [151.037994, 41.0], [153.111298, 16.0], [163.162003, 100.0], [165.237701, 60.0], [167.086105, 55.0], [169.249603, 50.0], [171.2668, 35.0], [177.360901, 75.0], [179.186707, 16.0], [181.227005, 74.0], [183.161407, 33.0], [185.119293, 31.0], [187.094101, 15.0], [191.260895, 127.0], [192.384995, 18.0], [195.258896, 53.0], [201.207108, 72.0], [203.305099, 35.0], [209.114594, 24.0], [211.1875, 23.0], [215.147705, 30.0], [221.273697, 169.0], [223.246994, 90.0], [225.251999, 73.0], [227.279694, 37.0], [229.319901, 68.0], [237.126099, 38.0], [239.241302, 999.0], [241.245895, 79.0], [247.338806, 43.0], [253.298798, 22.0], [255.175003, 43.0], [257.216003, 26.0], [265.254608, 546.0], [267.270905, 17.0], [282.435303, 70.0], [283.320099, 349.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 43.0424 Da; putative annotation: N/A; putative formula: C2H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096849_n:scan:3434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351601", "EXTRACTSCAN": "30062", "SCANS": "30062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0apl-4930000000-d9bf7935af37f073fa7d"}, "peaks": [[50.065498, 83.0], [54.1744, 98.0], [60.939201, 107.0], [63.1525, 111.0], [65.013, 242.0], [66.008202, 338.0], [69.007896, 173.0], [72.965897, 109.0], [76.5495, 133.0], [82.039497, 380.0], [83.023697, 169.0], [90.008202, 154.0], [92.023804, 264.0], [106.039703, 999.0], [107.035103, 268.0], [118.039803, 148.0], [120.055801, 150.0], [121.050499, 250.0], [131.034698, 181.0], [132.055893, 305.0], [133.050705, 274.0], [145.0009, 275.0], [147.066498, 188.0], [148.061905, 199.0], [157.050598, 259.0], [161.082596, 352.0], [162.078003, 190.0], [171.066803, 274.0], [185.082794, 278.0], [186.0784, 196.0], [188.093399, 125.0], [198.077499, 163.0], [199.075607, 152.0], [202.003296, 171.0], [225.088699, 171.0], [226.108994, 195.0], [241.0271, 285.0], [241.084595, 201.0], [241.121796, 334.0], [268.13269, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 166.0997 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351602", "EXTRACTSCAN": "30063", "SCANS": "30063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9515000000-add4ef692ac5fc4ee172"}, "peaks": [[59.012901, 309.0], [69.033501, 34.0], [71.012703, 157.0], [72.992104, 108.0], [73.028503, 191.0], [75.007698, 422.0], [78.918198, 43.0], [81.033699, 64.0], [83.012901, 48.0], [85.028603, 99.0], [87.007896, 44.0], [89.023598, 61.0], [95.049301, 62.0], [97.028702, 69.0], [97.065002, 41.0], [99.008003, 84.0], [99.044403, 58.0], [101.023201, 57.0], [107.049301, 62.0], [111.043701, 54.0], [113.023697, 37.0], [117.018799, 47.0], [123.044502, 43.0], [123.080803, 57.0], [125.060204, 76.0], [137.096207, 43.0], [139.075104, 60.0], [149.096802, 47.0], [151.075897, 64.0], [153.054901, 43.0], [153.091202, 48.0], [153.211899, 35.0], [165.077896, 34.0], [165.090805, 177.0], [173.096802, 39.0], [175.076401, 42.0], [177.0905, 44.0], [191.107193, 56.0], [193.086395, 57.0], [201.0923, 39.0], [219.101807, 77.0], [225.7621, 52.0], [225.783096, 47.0], [237.112305, 42.0], [255.124603, 46.0], [295.115814, 38.0], [299.113403, 46.0], [313.130188, 45.0], [313.167511, 44.0], [331.140411, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 244.2345 Da; putative annotation: N/A; putative formula: C11H28N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_D_FrNEG:scan:4412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351603", "EXTRACTSCAN": "30064", "SCANS": "30064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9500000000-a26efddbce334526d0ce"}, "peaks": [[59.013302, 158.0], [59.013599, 156.0], [71.013, 322.0], [71.013199, 632.0], [71.013496, 937.0], [71.013802, 858.0], [71.014099, 520.0], [71.014397, 207.0], [72.992302, 158.0], [72.992599, 371.0], [72.992897, 482.0], [72.993202, 387.0], [72.9935, 222.0], [73.040199, 126.0], [73.040497, 138.0], [74.024498, 136.0], [74.024803, 136.0], [78.958298, 185.0], [78.958603, 365.0], [78.9589, 533.0], [78.959297, 479.0], [78.959602, 299.0], [80.965302, 136.0], [85.0289, 133.0], [85.029297, 188.0], [85.029701, 191.0], [85.029999, 139.0], [89.0243, 155.0], [89.024696, 155.0], [96.959503, 167.0], [96.9599, 228.0], [96.960403, 219.0], [96.9608, 146.0], [101.023399, 141.0], [101.023804, 328.0], [101.0243, 435.0], [101.024803, 341.0], [101.025299, 154.0], [105.017799, 157.0], [105.018303, 463.0], [105.018898, 793.0], [105.019402, 999.0], [105.019897, 742.0], [105.020401, 407.0], [113.023903, 181.0], [113.024498, 210.0], [113.025002, 173.0], [213.123795, 149.0], [213.125305, 149.0], [243.219498, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of salviaflaside (delta mass: 143.0365 Da; putative annotation: N/A; putative formula: C3H6N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "664.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351604", "EXTRACTSCAN": "30065", "SCANS": "30065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-0900000000-bcd58332b0cf4ed4305b"}, "peaks": [[60.397598, 17.0], [62.2952, 17.0], [62.766399, 20.0], [65.387398, 19.0], [71.012497, 34.0], [72.9916, 185.0], [73.324203, 19.0], [74.3349, 19.0], [91.799698, 82.0], [96.958504, 42.0], [101.022797, 32.0], [109.027603, 41.0], [113.023399, 22.0], [116.049103, 63.0], [123.043701, 53.0], [124.989998, 88.0], [126.903801, 179.0], [133.028198, 58.0], [135.0439, 980.0], [135.054398, 39.0], [135.815399, 20.0], [136.047607, 52.0], [145.028397, 28.0], [160.0392, 149.0], [161.0233, 848.0], [165.5336, 22.0], [179.017593, 25.0], [179.022293, 17.0], [179.033997, 999.0], [179.050201, 34.0], [180.037094, 40.0], [181.873505, 21.0], [197.044601, 300.0], [199.304504, 20.0], [300.842102, 22.0], [304.082611, 135.0], [502.135406, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 178.0493 Da; putative annotation: N/A; putative formula: C7H6N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1701_Naive_spleen_P79_1_20200815010559:scan:124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351605", "EXTRACTSCAN": "30066", "SCANS": "30066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9100000000-fc9a8684b22062bc4b46"}, "peaks": [[70.098099, 73.0], [70.102097, 73.0], [78.954803, 456.0], [86.255997, 34.0], [96.5401, 56.0], [96.962502, 48.0], [96.968697, 999.0], [124.007103, 55.0], [168.989899, 110.0], [192.8125, 43.0], [214.367905, 32.0], [256.776093, 41.0], [259.020691, 56.0], [335.417786, 35.0], [435.467499, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 150.0531 Da; putative annotation: N/A; putative formula: C5H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:5995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351606", "EXTRACTSCAN": "30067", "SCANS": "30067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0901000000-e57ee3953431f969d17c"}, "peaks": [[121.028503, 12.0], [122.0364, 31.0], [134.036407, 29.0], [135.044098, 54.0], [146.036301, 55.0], [149.059799, 213.0], [150.0634, 11.0], [161.059692, 81.0], [164.046799, 49.0], [165.054596, 337.0], [166.061905, 76.0], [167.070206, 999.0], [167.086105, 17.0], [167.095795, 17.0], [168.073593, 54.0], [173.531204, 18.0], [173.550293, 27.0], [177.054398, 17.0], [179.070297, 552.0], [179.087494, 11.0], [180.073502, 29.0], [193.0858, 13.0], [221.080704, 94.0], [239.0914, 24.0], [315.122498, 79.0], [327.122406, 59.0], [345.132904, 85.0], [363.143707, 212.0], [364.146606, 28.0], [495.185913, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 296.0972 Da; putative annotation: N/A; putative formula: C10H23N2O2P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab_LCMS_Lab012_A45M_Neg_MS2_rep1_5uL:scan:1220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351607", "EXTRACTSCAN": "30068", "SCANS": "30068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9825800000-6e28e6f8be42b7745ca0"}, "peaks": [[57.0341, 113.0], [59.0135, 227.0], [72.992798, 233.0], [73.029404, 151.0], [79.957397, 203.0], [80.965103, 361.0], [83.0504, 119.0], [85.029404, 98.0], [87.008797, 283.0], [87.045197, 108.0], [95.050598, 120.0], [99.045502, 132.0], [109.066399, 114.0], [111.0457, 90.0], [113.025101, 101.0], [115.040703, 98.0], [121.066498, 89.0], [123.046097, 109.0], [123.0821, 111.0], [125.025002, 109.0], [125.061501, 201.0], [139.041199, 123.0], [147.082794, 91.0], [149.062103, 111.0], [153.094101, 99.0], [161.099304, 95.0], [163.115005, 115.0], [177.057404, 89.0], [179.0737, 88.0], [191.110107, 88.0], [191.146896, 99.0], [217.126404, 128.0], [235.1371, 131.0], [261.115692, 89.0], [279.128815, 161.0], [297.136505, 90.0], [323.118195, 193.0], [323.154785, 116.0], [341.130005, 166.0], [341.166107, 103.0], [349.135406, 95.0], [367.108398, 215.0], [367.147491, 105.0], [385.115997, 200.0], [385.159912, 122.0], [411.093811, 275.0], [411.143494, 112.0], [428.130096, 103.0], [429.096588, 999.0], [429.148987, 513.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 35.9768 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083441:4_Col_0h:scan:806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351608", "EXTRACTSCAN": "30069", "SCANS": "30069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9500000000-958ab9bd8c8dd7d674ef"}, "peaks": [[51.812199, 28.0], [52.739101, 30.0], [59.012901, 119.0], [61.987499, 638.0], [68.997299, 100.0], [70.713997, 40.0], [71.012901, 153.0], [72.992302, 39.0], [73.028702, 77.0], [75.007896, 125.0], [78.958199, 145.0], [83.010803, 29.0], [85.028603, 87.0], [85.308502, 31.0], [87.007797, 999.0], [97.028603, 43.0], [99.007896, 213.0], [100.031197, 29.0], [100.407097, 31.0], [101.023499, 134.0], [105.018501, 56.0], [113.023499, 77.0], [115.9757, 29.0], [117.018501, 259.0], [120.040001, 35.0], [129.018799, 200.0], [132.922501, 31.0], [133.715805, 30.0], [135.905106, 29.0], [141.0186, 77.0], [145.061096, 138.0], [149.008698, 95.0], [152.994904, 62.0], [155.358704, 40.0], [157.480194, 32.0], [159.029205, 139.0], [167.020004, 47.0], [177.039703, 56.0], [178.331604, 32.0], [191.386795, 31.0], [198.622803, 39.0], [205.341904, 33.0], [213.016296, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 677.1686 Da; putative annotation: N/A; putative formula: C41H27NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SPC-WM_n:scan:6802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351609", "EXTRACTSCAN": "30070", "SCANS": "30070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-19dad33b3a13a1075a83"}, "peaks": [[83.012901, 37.0], [85.028702, 79.0], [87.007698, 43.0], [89.023598, 999.0], [95.013, 53.0], [101.023499, 832.0], [109.913902, 34.0], [113.023598, 418.0], [119.034103, 285.0], [131.034897, 42.0], [134.510895, 34.0], [143.034302, 112.0], [149.045197, 42.0], [161.044998, 106.0], [179.055405, 58.0], [305.054108, 63.0], [367.357208, 80.0], [392.388794, 70.0], [648.63031, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 482.4507 Da; putative annotation: N/A; putative formula: C31H62OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A45M_Neg_MS2_rep3_5uL:scan:4262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351610", "EXTRACTSCAN": "30071", "SCANS": "30071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-8400109000-3c20930997f6de300dd7"}, "peaks": [[57.033001, 34.0], [59.012299, 204.0], [61.986698, 31.0], [71.012199, 462.0], [72.015503, 16.0], [72.991402, 134.0], [75.007103, 136.0], [85.027802, 379.0], [86.030998, 20.0], [87.007103, 188.0], [88.010498, 14.0], [89.022697, 161.0], [95.012497, 19.0], [96.958504, 15.0], [99.007103, 83.0], [101.022903, 32.0], [103.001999, 41.0], [113.022797, 679.0], [114.0261, 49.0], [115.001801, 31.0], [116.926804, 34.0], [117.0177, 46.0], [131.033401, 40.0], [133.013107, 14.0], [169.158905, 61.0], [175.023697, 53.0], [192.988403, 14.0], [193.0345, 26.0], [197.153198, 19.0], [215.163696, 20.0], [216.990799, 14.0], [239.236893, 22.0], [240.196106, 36.0], [255.232101, 26.0], [266.247192, 14.0], [282.279114, 31.0], [324.147003, 14.0], [376.980408, 16.0], [476.975708, 21.0], [480.442993, 33.0], [481.446594, 33.0], [498.452911, 109.0], [499.455597, 68.0], [594.970276, 17.0], [614.979004, 14.0], [656.478394, 32.0], [657.476624, 34.0], [674.482788, 999.0], [674.992188, 37.0], [675.486572, 980.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 14.0151 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "251.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351611", "EXTRACTSCAN": "30072", "SCANS": "30072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-7940000000-2ce610ec247185a19a9a"}, "peaks": [[57.033699, 103.0], [59.0131, 180.0], [59.1805, 30.0], [59.7211, 33.0], [63.051701, 30.0], [65.509499, 29.0], [69.958603, 32.0], [71.0131, 116.0], [73.028801, 54.0], [73.294403, 32.0], [75.008102, 193.0], [77.296204, 34.0], [78.086601, 30.0], [78.784897, 31.0], [78.958397, 104.0], [81.350899, 38.0], [83.013298, 54.0], [84.357697, 31.0], [85.0289, 157.0], [87.008202, 388.0], [89.023804, 121.0], [90.400902, 31.0], [90.912903, 31.0], [91.668999, 30.0], [96.9692, 111.0], [97.029099, 43.0], [101.024002, 246.0], [103.003304, 92.0], [111.008499, 466.0], [111.0448, 49.0], [113.024101, 47.0], [115.003304, 111.0], [119.060799, 33.0], [123.311798, 42.0], [129.018997, 725.0], [129.023605, 60.0], [133.014008, 442.0], [164.071198, 80.0], [219.051102, 53.0], [232.763397, 38.0], [251.076996, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdemethoxycurcumin (delta mass: 34.0119 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P97:scan:5750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351612", "EXTRACTSCAN": "30073", "SCANS": "30073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0941000000-fa9b90d3d427b7b659c5"}, "peaks": [[101.0252, 589.0], [115.573898, 74.0], [117.0373, 847.0], [119.034698, 857.0], [119.036499, 620.0], [119.852699, 95.0], [120.261803, 394.0], [152.072098, 636.0], [179.054703, 999.0], [212.007996, 89.0], [214.781906, 300.0], [256.724396, 74.0], [267.048401, 342.0], [267.058807, 847.0], [268.137512, 200.0], [293.646606, 74.0], [295.039703, 894.0], [307.107208, 74.0], [336.604614, 74.0], [341.088715, 421.0], [341.590698, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4(1H)-Pyrimidinone, 6-(1-methylethyl)- (delta mass: 159.9684 Da; putative annotation: N/A; putative formula: C2N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_QC06:scan:13214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351613", "EXTRACTSCAN": "30074", "SCANS": "30074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0090000000-623f199bd0fdd6ba2f93"}, "peaks": [[133.516006, 112.0], [137.070099, 123.0], [187.100494, 112.0], [274.888611, 112.0], [281.010803, 999.0], [282.018585, 977.0], [297.045105, 562.0], [297.045105, 629.0], [297.056091, 674.0], [297.171112, 797.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 172.1175 Da; putative annotation: N/A; putative formula: C7H16N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_Biorec288729_L_105_NEG_18Mar17_Lola-WCSH7906:scan:3229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351614", "EXTRACTSCAN": "30075", "SCANS": "30075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v09-0290000000-5d34de80eb39660db0af"}, "peaks": [[109.194099, 42.0], [111.188301, 24.0], [115.154602, 46.0], [125.043098, 81.0], [141.280396, 43.0], [141.944107, 22.0], [154.919495, 38.0], [165.319794, 68.0], [173.193604, 80.0], [178.993698, 68.0], [183.338806, 92.0], [198.125397, 23.0], [199.205704, 391.0], [205.113297, 143.0], [209.310501, 167.0], [212.9039, 41.0], [214.222504, 47.0], [215.182999, 862.0], [221.328003, 54.0], [222.123199, 31.0], [223.240097, 35.0], [229.075699, 40.0], [235.129395, 199.0], [237.124802, 424.0], [239.162994, 197.0], [252.239594, 55.0], [253.169601, 999.0], [255.175797, 67.0], [259.992493, 59.0], [263.415985, 68.0], [279.257507, 781.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 34.067 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "169.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_F10:scan:3108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351615", "EXTRACTSCAN": "30076", "SCANS": "30076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvi-2900000000-02d143987baf8262e02c"}, "peaks": [[54.417801, 98.0], [55.731998, 122.0], [56.762402, 118.0], [57.924099, 103.0], [65.001198, 146.0], [65.251503, 107.0], [81.321602, 139.0], [100.9674, 827.0], [117.073196, 117.0], [125.097504, 999.0], [128.385193, 122.0], [135.011505, 141.0], [140.961899, 196.0], [147.270996, 120.0], [168.9711, 149.0], [169.013702, 141.0], [169.087402, 208.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 83.9974 Da; putative annotation: N/A; putative formula: C2N2O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097041_n:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351616", "EXTRACTSCAN": "30077", "SCANS": "30077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-5940000000-a32d206fdda97aba0f15"}, "peaks": [[59.012402, 595.0], [69.033096, 91.0], [71.012299, 237.0], [72.9916, 198.0], [73.028, 161.0], [75.007103, 139.0], [78.957603, 167.0], [81.032997, 86.0], [83.012199, 186.0], [85.028, 174.0], [87.007301, 114.0], [89.023003, 433.0], [95.048798, 98.0], [96.958702, 132.0], [97.028198, 141.0], [99.007401, 174.0], [101.022903, 999.0], [102.955597, 121.0], [103.002098, 74.0], [111.007301, 62.0], [111.0438, 182.0], [113.023102, 163.0], [117.018097, 294.0], [119.033699, 849.0], [125.023201, 102.0], [127.002296, 114.0], [129.018097, 111.0], [139.038895, 192.0], [141.0177, 80.0], [143.0336, 67.0], [152.994995, 171.0], [154.914703, 122.0], [155.033798, 65.0], [157.012405, 97.0], [170.881607, 121.0], [171.006104, 111.0], [171.0289, 64.0], [176.898804, 469.0], [183.028503, 90.0], [185.008606, 86.0], [185.0457, 85.0], [200.920105, 118.0], [201.076401, 79.0], [209.066193, 69.0], [216.905396, 734.0], [226.900696, 67.0], [244.900894, 347.0], [245.028503, 190.0], [245.045898, 228.0], [245.065994, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 321.1525 Da; putative annotation: N/A; putative formula: C14H28NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-B-CC:scan:9049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351617", "EXTRACTSCAN": "30078", "SCANS": "30078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4290000000-cd90a0f84f756c6e70a2"}, "peaks": [[50.5765, 33.0], [55.280998, 32.0], [59.012199, 51.0], [60.665298, 33.0], [65.582802, 38.0], [71.012299, 72.0], [72.991501, 89.0], [75.007301, 38.0], [85.028099, 98.0], [89.0224, 47.0], [92.109596, 203.0], [101.022598, 71.0], [103.001999, 41.0], [113.022797, 271.0], [161.347198, 41.0], [175.023407, 65.0], [183.444397, 39.0], [218.993103, 41.0], [226.380905, 50.0], [254.097, 51.0], [277.217987, 451.0], [278.220795, 999.0], [299.934296, 42.0], [367.603607, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spiro[indoline-3,2'-[1,3]oxathiolan]-2-one (delta mass: 113.1619 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083534:OMICS_MHAE002_MOCK_12HRS_3_Lipid_017_NEG_26Jun17_Polaroid_HSST-T3-A923:scan:16903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351618", "EXTRACTSCAN": "30079", "SCANS": "30079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0190000000-9e16fd598c124ea87490"}, "peaks": [[101.592201, 163.0], [128.098495, 160.0], [206.022705, 160.0], [259.208191, 999.0], [260.194305, 354.0], [261.210785, 88.0], [274.154785, 165.0], [276.185211, 242.0], [292.042389, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oxymorphone 3-.beta.-D-glucuronide (delta mass: 9.0103 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_109NEG:scan:4954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351619", "EXTRACTSCAN": "30080", "SCANS": "30080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6931800000-24491c5537daaa277659"}, "peaks": [[52.423599, 113.0], [52.742901, 103.0], [52.827801, 113.0], [66.012802, 132.0], [85.0299, 259.0], [85.046997, 119.0], [92.027, 109.0], [93.700996, 103.0], [99.009399, 127.0], [113.0252, 714.0], [146.508301, 157.0], [170.5271, 131.0], [173.472794, 285.0], [175.026093, 153.0], [179.823593, 114.0], [233.121201, 168.0], [237.199402, 114.0], [247.632904, 116.0], [250.122696, 147.0], [309.135712, 273.0], [414.307312, 122.0], [417.357697, 125.0], [476.157013, 165.0], [485.170288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 47.9992 Da; putative annotation: N/A; putative formula: C4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_20_metabolomics_neg:scan:491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351620", "EXTRACTSCAN": "30081", "SCANS": "30081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2950000000-8616600346656884e405"}, "peaks": [[78.958099, 68.0], [82.028801, 250.0], [84.044403, 19.0], [88.039597, 56.0], [96.968597, 119.0], [102.033897, 12.0], [104.581902, 11.0], [110.023804, 41.0], [111.031502, 31.0], [111.054901, 24.0], [112.0392, 70.0], [123.055702, 19.0], [127.050301, 72.0], [128.034302, 74.0], [138.979202, 16.0], [139.050797, 27.0], [140.070099, 36.0], [148.043106, 75.0], [149.071396, 73.0], [151.087296, 27.0], [153.066193, 44.0], [155.081802, 13.0], [159.059097, 15.0], [167.081802, 999.0], [169.042603, 17.0], [171.059097, 36.0], [181.061096, 13.0], [197.075104, 89.0], [199.071198, 22.0], [211.071899, 170.0], [215.085495, 295.0], [241.064804, 123.0], [259.044586, 16.0], [259.075714, 429.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 228.0997 Da; putative annotation: N/A; putative formula: C11H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:1931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351621", "EXTRACTSCAN": "30082", "SCANS": "30082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9501000000-754aa3ba585aa4a44ac3"}, "peaks": [[55.017502, 27.0], [57.033199, 36.0], [59.012501, 234.0], [68.996696, 44.0], [69.033096, 74.0], [70.972603, 35.0], [71.012497, 365.0], [72.991699, 140.0], [73.028, 132.0], [75.007301, 66.0], [83.012398, 33.0], [85.0233, 22.0], [85.028198, 260.0], [87.007401, 328.0], [89.0233, 34.0], [95.012398, 51.0], [97.028198, 80.0], [99.000801, 23.0], [99.0075, 999.0], [99.014099, 32.0], [101.023102, 65.0], [109.064201, 28.0], [111.007401, 51.0], [113.022903, 247.0], [116.010201, 90.0], [117.017799, 74.0], [121.064598, 132.0], [129.017899, 42.0], [133.064697, 58.0], [135.0802, 148.0], [137.059494, 30.0], [141.017899, 276.0], [151.075104, 246.0], [153.0905, 28.0], [159.028793, 114.0], [159.733704, 21.0], [163.075607, 28.0], [165.090897, 63.0], [193.085999, 48.0], [195.065094, 26.0], [215.091705, 78.0], [227.091995, 53.0], [245.102493, 27.0], [293.101715, 40.0], [337.091888, 32.0], [355.102509, 67.0], [357.118286, 73.0], [369.119812, 116.0], [387.1297, 123.0], [405.139099, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 120.0577 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351622", "EXTRACTSCAN": "30083", "SCANS": "30083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4950000000-5f524ae0c0153858ae80"}, "peaks": [[57.0336, 232.0], [59.012901, 218.0], [69.033699, 90.0], [71.012802, 86.0], [72.992104, 191.0], [73.028503, 286.0], [83.049202, 95.0], [85.028503, 116.0], [87.007698, 150.0], [87.044296, 83.0], [95.0494, 81.0], [97.028603, 135.0], [97.065002, 99.0], [99.044403, 143.0], [101.023499, 329.0], [107.0494, 111.0], [109.064697, 208.0], [111.008003, 74.0], [113.023499, 157.0], [113.060204, 85.0], [121.065102, 90.0], [123.081001, 224.0], [125.059502, 174.0], [131.033997, 144.0], [133.065399, 120.0], [135.044495, 72.0], [137.059998, 82.0], [139.075607, 133.0], [149.060501, 84.0], [149.096802, 73.0], [151.0755, 436.0], [153.054993, 130.0], [153.091095, 105.0], [165.091705, 147.0], [167.070801, 163.0], [167.106995, 86.0], [177.091599, 98.0], [191.107895, 71.0], [195.065201, 236.0], [195.102402, 102.0], [209.081696, 105.0], [209.117996, 94.0], [213.112503, 72.0], [225.713699, 75.0], [227.091904, 88.0], [227.128403, 133.0], [239.056107, 81.0], [271.082092, 304.0], [271.117401, 999.0], [271.154785, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 318.1679 Da; putative annotation: 3-(2-Hydroxyethyl)-4-(hydroxymethyl)hex-5-en-1-yl .beta.-D-glucopyranoside; putative formula: C15H26O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:1350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351623", "EXTRACTSCAN": "30084", "SCANS": "30084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9302000000-383de3a4516e062e8846"}, "peaks": [[59.0121, 999.0], [59.9949, 93.0], [61.986698, 169.0], [71.012199, 923.0], [73.027901, 283.0], [83.012299, 167.0], [85.027802, 527.0], [87.007103, 194.0], [101.022697, 596.0], [113.022903, 192.0], [125.022903, 137.0], [161.044098, 154.0], [170.858795, 135.0], [334.140289, 578.0], [351.240387, 133.0], [387.558289, 133.0], [437.201385, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 336.1435 Da; putative annotation: N/A; putative formula: C15H20N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep1:scan:299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351624", "EXTRACTSCAN": "30085", "SCANS": "30085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9522050000-c80e0e278d7f5d058f33"}, "peaks": [[52.494598, 148.0], [59.013, 204.0], [71.012901, 329.0], [72.992203, 171.0], [74.4263, 162.0], [77.831398, 140.0], [82.534302, 144.0], [85.028603, 603.0], [85.905701, 162.0], [87.007698, 196.0], [91.763298, 150.0], [95.012802, 157.0], [96.602898, 141.0], [96.959099, 206.0], [101.023697, 336.0], [113.023804, 818.0], [127.039902, 223.0], [142.0504, 157.0], [170.045898, 175.0], [193.035004, 146.0], [207.665405, 147.0], [222.830307, 210.0], [262.342499, 156.0], [298.580902, 169.0], [303.367889, 354.0], [367.592804, 145.0], [388.852386, 166.0], [416.628387, 169.0], [467.079315, 150.0], [528.949524, 173.0], [529.067017, 244.0], [529.119324, 299.0], [529.180725, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 101.9489 Da; putative annotation: N/A; putative formula: C2H-1O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1701_Naive_spleen_P79_2_20200815100011:scan:723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351625", "EXTRACTSCAN": "30086", "SCANS": "30086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9322000000-673373b3882c1c1625a6"}, "peaks": [[60.642399, 72.0], [78.954903, 999.0], [80.2332, 72.0], [96.968697, 781.0], [123.295403, 66.0], [138.980103, 90.0], [157.011002, 85.0], [162.357697, 67.0], [179.303696, 64.0], [181.391296, 65.0], [193.870102, 58.0], [198.917099, 359.0], [214.995697, 70.0], [216.927597, 134.0], [231.911896, 65.0], [259.021912, 81.0], [270.938812, 79.0], [342.959015, 92.0], [360.97229, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 90.0499 Da; putative annotation: N/A; putative formula: C7H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:4875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351626", "EXTRACTSCAN": "30087", "SCANS": "30087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4930000000-4192ff643051177348cc"}, "peaks": [[59.006599, 181.0], [59.983398, 155.0], [61.995098, 181.0], [70.028999, 155.0], [82.0252, 181.0], [84.0448, 155.0], [87.052597, 155.0], [88.032303, 155.0], [93.003197, 155.0], [98.0522, 155.0], [104.035896, 155.0], [116.0439, 155.0], [126.053802, 362.0], [128.033905, 999.0], [131.082901, 155.0], [140.002304, 155.0], [144.028503, 155.0], [168.059006, 155.0], [170.028793, 181.0], [180.102707, 155.0], [181.115097, 155.0], [182.050598, 155.0], [190.047806, 155.0], [191.044998, 155.0], [200.049393, 155.0], [200.182602, 155.0], [216.030304, 155.0], [217.093307, 155.0], [224.129898, 155.0], [259.801208, 155.0], [259.932587, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 272.1416 Da; putative annotation: N/A; putative formula: C10H20N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ150_neg_1:scan:2714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351627", "EXTRACTSCAN": "30088", "SCANS": "30088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9610110000-c6e21a10a18efd27474d"}, "peaks": [[57.0336, 520.0], [59.012901, 605.0], [71.013, 212.0], [71.0494, 130.0], [72.992203, 394.0], [73.028603, 348.0], [75.008202, 125.0], [78.9179, 219.0], [79.956299, 199.0], [80.964203, 184.0], [83.049103, 210.0], [85.028503, 260.0], [87.007797, 407.0], [87.043999, 269.0], [95.0495, 158.0], [95.854897, 119.0], [96.959099, 335.0], [98.000198, 141.0], [99.008102, 176.0], [99.044197, 127.0], [107.0494, 141.0], [109.065201, 260.0], [111.044502, 230.0], [113.023598, 199.0], [116.927696, 501.0], [117.856003, 114.0], [121.065399, 177.0], [123.043999, 209.0], [123.081001, 139.0], [126.904701, 112.0], [127.039497, 130.0], [135.081497, 160.0], [137.059799, 163.0], [137.096695, 148.0], [139.0755, 143.0], [141.091507, 130.0], [147.081299, 173.0], [149.096802, 166.0], [160.840698, 133.0], [163.076706, 116.0], [177.091995, 173.0], [225.116196, 173.0], [225.141098, 154.0], [271.170105, 164.0], [289.144287, 135.0], [315.234406, 134.0], [421.223999, 166.0], [452.927887, 153.0], [465.215302, 259.0], [509.236115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 850.5092 Da; putative annotation: N/A; putative formula: C47H70N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1031.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:13404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351628", "EXTRACTSCAN": "30089", "SCANS": "30089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7579010000-1ef6a134aae1c6473370"}, "peaks": [[56.528599, 40.0], [57.818901, 41.0], [59.0131, 191.0], [61.8582, 37.0], [65.087402, 46.0], [66.843803, 40.0], [66.859802, 39.0], [70.558197, 39.0], [71.0131, 195.0], [85.0289, 77.0], [89.023903, 236.0], [91.012199, 43.0], [94.278801, 46.0], [97.065697, 45.0], [101.024002, 219.0], [113.024101, 112.0], [114.101402, 45.0], [125.0243, 60.0], [130.121902, 42.0], [144.565903, 45.0], [171.102493, 141.0], [180.664505, 48.0], [181.080399, 51.0], [183.139008, 92.0], [209.119003, 63.0], [211.133804, 94.0], [231.078293, 49.0], [235.082199, 76.0], [262.161102, 49.0], [268.752014, 51.0], [275.498108, 52.0], [277.216705, 397.0], [278.220612, 91.0], [279.639496, 56.0], [290.654999, 45.0], [291.197296, 81.0], [309.207001, 113.0], [319.541107, 59.0], [327.217407, 999.0], [328.220612, 76.0], [382.747101, 56.0], [397.13559, 89.0], [461.900787, 63.0], [522.022583, 53.0], [585.60553, 51.0], [586.089172, 54.0], [639.767273, 61.0], [874.134583, 57.0], [980.94989, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 396.3759 Da; putative annotation: N/A; putative formula: C29H48)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.432000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351629", "EXTRACTSCAN": "30090", "SCANS": "30090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1200090000-64a7bfe094e13fa8ed55"}, "peaks": [[59.013901, 181.0], [71.014397, 69.0], [80.967903, 33.0], [89.024002, 142.0], [101.0261, 86.0], [113.025398, 91.0], [119.035896, 227.0], [124.010498, 10.0], [125.020302, 10.0], [131.032593, 21.0], [149.049698, 22.0], [159.0289, 11.0], [161.0466, 149.0], [177.089294, 12.0], [179.054092, 145.0], [222.994507, 34.0], [279.236389, 129.0], [445.153015, 115.0], [514.276917, 82.0], [515.193726, 82.0], [575.117798, 33.0], [575.153809, 43.0], [575.210815, 304.0], [575.252808, 130.0], [575.293091, 999.0], [575.326782, 163.0], [575.34729, 22.0], [575.360474, 43.0], [575.430481, 650.0], [575.462219, 434.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 567.4419 Da; putative annotation: N/A; putative formula: C33H62NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:6450", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351630", "EXTRACTSCAN": "30091", "SCANS": "30091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w99-9701000100-11955afce92f172434a5"}, "peaks": [[58.516998, 135.0], [59.012699, 360.0], [60.906101, 133.0], [65.946198, 117.0], [67.700798, 115.0], [71.012802, 853.0], [72.992104, 382.0], [75.007698, 210.0], [82.516403, 147.0], [85.028603, 576.0], [85.185898, 110.0], [86.207901, 119.0], [87.007599, 333.0], [90.492897, 126.0], [104.726303, 111.0], [113.023499, 999.0], [113.941498, 156.0], [132.390305, 120.0], [133.013306, 198.0], [154.989304, 138.0], [154.995407, 903.0], [173.673203, 121.0], [176.9254, 113.0], [182.335297, 116.0], [185.516602, 135.0], [193.035507, 158.0], [210.680206, 122.0], [225.186493, 126.0], [266.315002, 134.0], [303.504608, 361.0], [318.326599, 112.0], [320.895599, 144.0], [352.977112, 115.0], [463.480286, 138.0], [499.3479, 127.0], [702.515686, 279.0], [703.522888, 191.0], [724.500916, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 495.4643 Da; putative annotation: N/A; putative formula: C31H61NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep2:scan:3471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351631", "EXTRACTSCAN": "30092", "SCANS": "30092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400104000-7664e90f615d8652c450"}, "peaks": [[51.191601, 34.0], [57.032902, 45.0], [59.012299, 155.0], [61.9869, 98.0], [63.224499, 50.0], [71.012199, 318.0], [72.9916, 125.0], [75.007103, 105.0], [76.176102, 38.0], [76.501701, 41.0], [79.081902, 45.0], [83.012299, 62.0], [85.027901, 355.0], [87.007103, 150.0], [89.022697, 165.0], [89.884399, 40.0], [91.801804, 86.0], [91.808098, 153.0], [95.012299, 55.0], [99.007301, 74.0], [111.0075, 111.0], [113.023003, 459.0], [113.791397, 41.0], [129.017899, 173.0], [131.673996, 48.0], [171.029404, 51.0], [175.023804, 51.0], [183.1754, 61.0], [188.740005, 49.0], [282.278687, 49.0], [327.201599, 49.0], [354.768005, 52.0], [498.450897, 196.0], [499.457611, 57.0], [512.466614, 67.0], [688.500183, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 570.2594 Da; putative annotation: N/A; putative formula: C32H46N2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.284000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC32:scan:585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351632", "EXTRACTSCAN": "30093", "SCANS": "30093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4j-4906100200-c9b78a2e35e6015ae49e"}, "peaks": [[59.012199, 72.0], [68.089203, 28.0], [69.269096, 26.0], [71.012299, 56.0], [75.007103, 80.0], [75.634102, 25.0], [85.027901, 223.0], [88.348198, 33.0], [89.022903, 33.0], [91.907898, 31.0], [95.012604, 50.0], [95.063499, 30.0], [99.007301, 127.0], [103.002098, 41.0], [113.023102, 605.0], [115.919197, 51.0], [138.736694, 28.0], [163.789307, 37.0], [175.024094, 144.0], [177.127899, 666.0], [192.492905, 34.0], [197.076004, 31.0], [353.161285, 999.0], [354.165497, 76.0], [355.166412, 33.0], [382.258209, 33.0], [390.202515, 60.0], [405.069794, 38.0], [447.135803, 146.0], [506.475403, 42.0], [745.28833, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 225.1573 Da; putative annotation: N/A; putative formula: C6H15N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_QCmix_NEG_MS2_rep1:scan:4384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351633", "EXTRACTSCAN": "30094", "SCANS": "30094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9411500000-e9bdd3d5adcc371e701a"}, "peaks": [[53.1796, 62.0], [54.050499, 68.0], [59.013802, 144.0], [66.387398, 69.0], [71.013802, 221.0], [72.993103, 117.0], [75.008698, 201.0], [77.396103, 63.0], [78.959099, 109.0], [79.957397, 79.0], [80.965202, 120.0], [84.184898, 64.0], [85.029602, 226.0], [96.960403, 101.0], [97.620499, 62.0], [99.926003, 85.0], [112.215897, 74.0], [113.024498, 278.0], [116.928703, 114.0], [141.955093, 72.0], [162.183395, 71.0], [169.903107, 68.0], [175.024994, 147.0], [193.035202, 88.0], [256.06131, 91.0], [272.649994, 66.0], [279.102997, 80.0], [304.117798, 162.0], [330.198792, 68.0], [391.627808, 64.0], [395.656799, 71.0], [418.192596, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 148.0891 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351634", "EXTRACTSCAN": "30095", "SCANS": "30095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9726000000-b6d3b0854b55c73cb19d"}, "peaks": [[57.033501, 140.0], [59.012798, 399.0], [71.012703, 238.0], [72.992104, 384.0], [73.028603, 253.0], [75.007797, 291.0], [83.012604, 102.0], [83.049301, 87.0], [85.028198, 307.0], [87.007698, 312.0], [87.044197, 89.0], [95.049599, 93.0], [97.028603, 179.0], [99.007599, 82.0], [99.043999, 166.0], [101.023598, 145.0], [109.028702, 114.0], [111.044098, 178.0], [113.023903, 112.0], [121.064796, 121.0], [123.043999, 190.0], [125.060204, 120.0], [127.039101, 139.0], [135.080505, 154.0], [137.060303, 134.0], [141.054703, 88.0], [147.080505, 97.0], [149.060394, 128.0], [151.075607, 139.0], [153.054596, 118.0], [163.0392, 81.0], [163.075607, 154.0], [175.075104, 82.0], [177.091797, 161.0], [193.087402, 87.0], [203.108093, 96.0], [217.123596, 114.0], [219.617706, 156.0], [219.644806, 253.0], [279.123108, 114.0], [303.161407, 100.0], [323.111115, 100.0], [339.104889, 82.0], [339.144592, 121.0], [341.162109, 105.0], [349.140411, 89.0], [367.100189, 93.0], [367.143402, 108.0], [385.110291, 573.0], [385.158905, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 308.1617 Da; putative annotation: N/A; putative formula: C17H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351635", "EXTRACTSCAN": "30096", "SCANS": "30096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abm-9300000000-1a10b7e3488662f8a950"}, "peaks": [[53.309399, 23.0], [59.013901, 999.0], [59.016899, 36.0], [68.995903, 327.0], [71.013901, 491.0], [71.460297, 27.0], [73.029503, 290.0], [85.029297, 36.0], [89.024597, 704.0], [91.460999, 173.0], [92.177002, 33.0], [93.034698, 401.0], [99.008904, 273.0], [101.0242, 167.0], [108.712997, 30.0], [112.985802, 149.0], [113.024597, 48.0], [125.024803, 66.0], [131.035294, 150.0], [137.024597, 233.0], [149.045502, 250.0], [160.064606, 35.0], [183.609497, 37.0], [191.057205, 109.0], [196.302597, 36.0], [243.811493, 39.0], [274.293915, 42.0], [285.438904, 38.0], [344.555603, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Methylchromone-2-carboxylic acid (delta mass: 86.0006 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351636", "EXTRACTSCAN": "30097", "SCANS": "30097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0390000000-fcbcb2b4410d93bc73b2"}, "peaks": [[95.012299, 13.0], [103.053902, 18.0], [107.012398, 21.0], [130.041107, 14.0], [131.048996, 30.0], [137.023102, 52.0], [145.064697, 42.0], [146.036102, 20.0], [147.0439, 43.0], [149.059692, 12.0], [151.002502, 34.0], [158.036194, 17.0], [159.0439, 21.0], [171.044098, 13.0], [173.059799, 56.0], [174.031204, 85.0], [175.039001, 137.0], [189.054794, 35.0], [199.039307, 20.0], [201.054901, 18.0], [202.026398, 73.0], [203.034302, 71.0], [217.050095, 188.0], [227.034607, 45.0], [229.013504, 13.0], [230.021698, 142.0], [245.045303, 999.0], [256.001099, 13.0], [271.024902, 17.0], [289.0354, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 310.1066 Da; putative annotation: N/A; putative formula: C16H14N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B5:scan:1659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351637", "EXTRACTSCAN": "30098", "SCANS": "30098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6534900000-7fde33de403ae89ef4c6"}, "peaks": [[57.034901, 134.0], [59.014, 278.0], [71.014297, 80.0], [71.050697, 87.0], [72.993401, 232.0], [73.0299, 157.0], [83.050697, 85.0], [85.0298, 96.0], [87.008904, 200.0], [87.045502, 84.0], [95.050697, 77.0], [97.029999, 88.0], [99.045799, 117.0], [109.066399, 79.0], [111.0457, 83.0], [113.024803, 118.0], [115.040703, 92.0], [123.082199, 67.0], [125.0252, 83.0], [125.061401, 88.0], [135.082397, 90.0], [137.061798, 85.0], [139.076996, 102.0], [149.097794, 83.0], [151.077393, 77.0], [163.113602, 72.0], [165.092804, 98.0], [175.113602, 69.0], [177.093307, 70.0], [179.108994, 83.0], [189.1297, 87.0], [205.124603, 91.0], [205.160706, 74.0], [231.140106, 132.0], [233.119293, 80.0], [249.150696, 175.0], [275.129486, 114.0], [293.140015, 137.0], [293.176392, 68.0], [337.124908, 210.0], [337.168213, 101.0], [355.132385, 131.0], [381.117493, 253.0], [381.161285, 163.0], [399.115692, 209.0], [399.168396, 167.0], [425.109589, 260.0], [425.148285, 178.0], [443.127289, 999.0], [443.152496, 997.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 882.4621 Da; putative annotation: N/A; putative formula: C59H58N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1223.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351638", "EXTRACTSCAN": "30099", "SCANS": "30099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000001-9d1ba63c1b455bf3e2f3"}, "peaks": [[85.028503, 171.0], [87.007797, 35.0], [89.023399, 251.0], [95.012802, 95.0], [97.028603, 50.0], [99.007698, 30.0], [101.023399, 427.0], [103.1959, 19.0], [113.016602, 12.0], [113.023399, 685.0], [119.033997, 47.0], [124.015503, 98.0], [125.023499, 116.0], [131.033997, 59.0], [143.034302, 103.0], [149.044998, 48.0], [161.033493, 25.0], [161.0448, 999.0], [161.060501, 31.0], [168.156204, 16.0], [179.055603, 47.0], [184.618393, 17.0], [211.205093, 15.0], [217.070999, 16.0], [219.575806, 37.0], [219.601593, 64.0], [221.064194, 20.0], [224.718597, 16.0], [291.742706, 16.0], [303.144501, 21.0], [323.098694, 66.0], [613.384216, 25.0], [625.375488, 87.0], [811.454773, 84.0], [823.447327, 46.0], [955.490723, 84.0], [973.499573, 286.0], [1015.511902, 32.0], [1117.530151, 47.0], [1135.545776, 48.0], [1223.584717, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Glu (delta mass: 111.1273 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_HEG14_Ra.ac._1-B,7_01_16821:scan:1587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351639", "EXTRACTSCAN": "30100", "SCANS": "30100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1940000000-7d3286b939111233272b"}, "peaks": [[50.3521, 55.0], [56.3288, 38.0], [61.2854, 70.0], [70.608803, 78.0], [79.1493, 42.0], [83.990997, 42.0], [84.178902, 42.0], [88.723503, 44.0], [101.551399, 47.0], [102.054802, 91.0], [104.337502, 38.0], [112.609901, 63.0], [122.759201, 68.0], [125.514297, 49.0], [128.033203, 216.0], [129.032898, 64.0], [133.887604, 47.0], [146.045395, 114.0], [152.0457, 102.0], [163.824097, 49.0], [185.012604, 95.0], [198.160706, 114.0], [198.397507, 72.0], [199.016205, 53.0], [199.167297, 999.0], [200.175995, 152.0], [207.105103, 70.0], [213.142899, 74.0], [214.937897, 40.0], [217.086594, 64.0], [238.218307, 68.0], [240.238098, 108.0], [266.22229, 167.0], [268.18811, 44.0], [284.220612, 222.0], [285.211487, 51.0], [304.370605, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 133.0369 Da; putative annotation: N/A; putative formula: C4H7NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_13:scan:2263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351640", "EXTRACTSCAN": "30101", "SCANS": "30101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1942000000-00d9178302d4bb1df9d3"}, "peaks": [[57.3321, 26.0], [68.994499, 51.0], [71.012604, 83.0], [80.963898, 65.0], [85.028397, 35.0], [91.527603, 25.0], [108.989502, 27.0], [110.023499, 48.0], [112.984703, 182.0], [113.022598, 43.0], [123.007599, 440.0], [124.014801, 41.0], [137.0233, 48.0], [138.031204, 999.0], [139.039001, 170.0], [150.041595, 55.0], [151.0383, 33.0], [151.050507, 34.0], [161.044907, 29.0], [166.992599, 27.0], [170.985901, 36.0], [176.995697, 42.0], [181.048904, 60.0], [193.061295, 53.0], [194.985504, 52.0], [197.002502, 92.0], [200.996704, 38.0], [210.554001, 31.0], [214.992096, 47.0], [216.988495, 82.0], [219.211105, 33.0], [221.044205, 72.0], [232.983002, 124.0], [240.988403, 99.0], [252.990204, 44.0], [255.098907, 373.0], [256.101501, 55.0], [260.978302, 93.0], [280.979401, 155.0], [300.071686, 93.0], [300.98941, 360.0], [301.042206, 31.0], [301.075897, 53.0], [301.130096, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 99.0571 Da; putative annotation: N/A; putative formula: C2H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:29_AA_ester_V70_NMBHA_F2_phosphite:scan:910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351641", "EXTRACTSCAN": "30102", "SCANS": "30102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-3f9e0404b4a03c862939"}, "peaks": [[44.662701, 81.0], [51.449001, 75.0], [51.7756, 81.0], [52.601299, 72.0], [54.817001, 82.0], [59.013699, 143.0], [61.917, 81.0], [63.011299, 82.0], [75.073196, 77.0], [78.959099, 138.0], [83.050003, 156.0], [85.226601, 87.0], [87.112801, 83.0], [98.059196, 82.0], [110.037102, 537.0], [111.044899, 999.0], [123.0448, 87.0], [129.1427, 92.0], [130.123795, 95.0], [137.060394, 203.0], [147.081207, 94.0], [149.061005, 112.0], [165.091904, 520.0], [209.081696, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 310.2149 Da; putative annotation: N/A; putative formula: C19H34O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351642", "EXTRACTSCAN": "30103", "SCANS": "30103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9500050000-fb1613f42772e9aee44d"}, "peaks": [[71.012398, 143.0], [72.583099, 11.0], [72.991402, 18.0], [73.028198, 16.0], [75.007301, 457.0], [78.957703, 24.0], [82.952698, 583.0], [83.012199, 43.0], [85.028, 212.0], [87.007301, 198.0], [87.043602, 106.0], [89.022903, 29.0], [91.941299, 13.0], [95.012901, 17.0], [96.9683, 21.0], [97.028, 22.0], [99.007301, 31.0], [99.080002, 51.0], [101.022697, 48.0], [109.027901, 16.0], [111.007401, 243.0], [111.043701, 24.0], [113.023003, 77.0], [115.038803, 28.0], [127.075104, 254.0], [128.033997, 17.0], [128.305801, 13.0], [129.009003, 19.0], [129.018005, 257.0], [130.085693, 27.0], [151.111801, 15.0], [153.017197, 16.0], [155.117599, 24.0], [163.111404, 25.0], [181.121704, 28.0], [191.107407, 21.0], [199.107193, 15.0], [200.092102, 19.0], [209.116592, 26.0], [221.1539, 42.0], [272.851196, 14.0], [279.196808, 65.0], [309.207214, 134.0], [363.213013, 19.0], [451.218994, 42.0], [517.265076, 239.0], [535.275818, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 350.2467 Da; putative annotation: N/A; putative formula: C22H38O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351643", "EXTRACTSCAN": "30104", "SCANS": "30104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9500070000-a2f913b63bf6afe0f9d4"}, "peaks": [[71.0121, 192.0], [72.991501, 73.0], [74.392502, 35.0], [75.007202, 480.0], [82.952904, 55.0], [83.012199, 50.0], [85.028099, 149.0], [87.007301, 216.0], [87.0438, 84.0], [89.0224, 42.0], [89.112, 34.0], [93.033096, 86.0], [95.049004, 32.0], [101.022903, 45.0], [111.007301, 255.0], [113.022797, 89.0], [113.034599, 41.0], [128.034607, 34.0], [129.018097, 278.0], [139.074799, 83.0], [151.074905, 39.0], [163.0755, 39.0], [174.718506, 34.0], [181.123093, 72.0], [214.061707, 33.0], [244.083496, 33.0], [295.08429, 39.0], [349.238312, 97.0], [557.295227, 222.0], [575.307129, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 14.9843 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D172_NEG:scan:9137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351644", "EXTRACTSCAN": "30105", "SCANS": "30105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9500000000-139553983aefc62b4c66"}, "peaks": [[51.154598, 81.0], [51.6525, 69.0], [55.9128, 84.0], [60.552601, 79.0], [78.958397, 274.0], [83.080704, 71.0], [89.023697, 89.0], [92.026299, 999.0], [93.033798, 325.0], [96.959297, 97.0], [96.968803, 313.0], [136.015701, 327.0], [137.023895, 159.0], [146.051407, 68.0], [171.102997, 78.0], [179.056503, 126.0], [179.070801, 689.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 526.3158 Da; putative annotation: N/A; putative formula: C30H54O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.372000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351645", "EXTRACTSCAN": "30106", "SCANS": "30106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3200009000-d98be924f5008669d903"}, "peaks": [[59.012402, 103.0], [68.765404, 72.0], [71.012497, 145.0], [89.023201, 180.0], [89.346001, 39.0], [93.262001, 33.0], [101.022903, 126.0], [113.022797, 69.0], [114.540398, 30.0], [119.033798, 78.0], [124.603798, 32.0], [161.044601, 50.0], [179.055603, 47.0], [293.123688, 125.0], [319.139099, 53.0], [479.298096, 48.0], [513.102722, 49.0], [611.343628, 67.0], [641.35321, 424.0], [659.366272, 999.0], [705.359619, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 238.1206 Da; putative annotation: N/A; putative formula: C13H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351646", "EXTRACTSCAN": "30107", "SCANS": "30107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9810000000-02d90cca2389e91ee30b"}, "peaks": [[57.033699, 219.0], [59.012901, 486.0], [69.0336, 258.0], [71.012901, 384.0], [72.992104, 999.0], [73.028603, 671.0], [75.007797, 517.0], [81.033401, 148.0], [83.049301, 221.0], [85.028503, 640.0], [87.008003, 535.0], [89.023598, 163.0], [95.049004, 241.0], [97.028603, 344.0], [99.007698, 390.0], [99.044098, 339.0], [101.023399, 286.0], [107.049103, 216.0], [109.064796, 184.0], [111.007599, 180.0], [111.044197, 419.0], [113.0233, 284.0], [113.0597, 192.0], [115.039001, 280.0], [121.064903, 142.0], [123.043999, 280.0], [125.023399, 192.0], [127.0392, 226.0], [135.044998, 258.0], [137.059204, 231.0], [139.0383, 138.0], [143.033707, 165.0], [149.060394, 163.0], [151.075897, 256.0], [153.054504, 169.0], [157.050095, 584.0], [159.030396, 152.0], [163.076004, 168.0], [165.055603, 249.0], [177.092194, 137.0], [179.070908, 146.0], [185.045502, 170.0], [189.091599, 162.0], [209.044907, 144.0], [220.1418, 268.0], [220.168396, 417.0], [227.055298, 149.0], [373.137909, 150.0], [381.115509, 196.0], [385.151703, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 292.0211 Da; putative annotation: N/A; putative formula: C7H9N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Final:scan:7401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351647", "EXTRACTSCAN": "30108", "SCANS": "30108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07bs-3966000000-740ed16f3eb1ded22e20"}, "peaks": [[59.013199, 475.0], [71.013298, 209.0], [73.0289, 123.0], [85.029099, 83.0], [89.024101, 510.0], [91.9132, 128.0], [96.969299, 70.0], [101.0243, 627.0], [113.0243, 450.0], [119.035004, 139.0], [123.009201, 124.0], [125.0242, 316.0], [137.024399, 86.0], [144.936996, 68.0], [161.024399, 180.0], [161.045303, 88.0], [163.061203, 116.0], [163.113098, 147.0], [169.014206, 794.0], [170.016998, 76.0], [177.055695, 225.0], [179.070801, 93.0], [189.019806, 103.0], [191.035095, 199.0], [205.014099, 81.0], [205.050598, 128.0], [207.030106, 96.0], [221.045898, 170.0], [229.084503, 74.0], [231.029694, 84.0], [233.009293, 239.0], [235.024506, 86.0], [247.025101, 121.0], [248.029404, 80.0], [249.040497, 263.0], [259.995911, 341.0], [261.004303, 616.0], [262.007507, 87.0], [275.019714, 294.0], [293.030304, 111.0], [294.233887, 69.0], [300.998596, 111.0], [335.040588, 999.0], [336.044891, 175.0], [348.534912, 69.0], [383.625305, 71.0], [387.165588, 166.0], [395.06189, 923.0], [396.065094, 221.0], [409.148102, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 682.2025 Da; putative annotation: N/A; putative formula: C42H34O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_G:scan:972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351648", "EXTRACTSCAN": "30109", "SCANS": "30109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4940600000-48b47adcbba247599529"}, "peaks": [[58.6576, 10.0], [59.013, 122.0], [71.0131, 158.0], [75.008202, 55.0], [75.423302, 11.0], [77.6548, 11.0], [85.029099, 239.0], [87.008301, 23.0], [89.0242, 11.0], [94.394997, 10.0], [95.013496, 87.0], [98.287201, 12.0], [99.0084, 92.0], [103.003502, 25.0], [112.0168, 85.0], [113.024399, 643.0], [115.003601, 40.0], [117.019402, 57.0], [119.050201, 21.0], [121.029503, 181.0], [129.020004, 20.0], [135.006699, 43.0], [135.044907, 12.0], [139.001602, 22.0], [153.017303, 50.0], [166.996201, 184.0], [175.024597, 75.0], [178.996399, 13.0], [183.744904, 12.0], [197.007202, 74.0], [201.022293, 120.0], [241.087402, 185.0], [263.068787, 451.0], [264.072296, 18.0], [335.841187, 13.0], [356.581512, 11.0], [379.080994, 21.0], [417.119812, 117.0], [439.100891, 999.0], [440.105499, 78.0], [576.228821, 13.0], [616.838013, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 43.9846 Da; putative annotation: N/A; putative formula: N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:9151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351649", "EXTRACTSCAN": "30110", "SCANS": "30110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-0911010000-3f7b7791c75892c70a98"}, "peaks": [[99.019302, 86.0], [104.299202, 87.0], [113.024002, 89.0], [122.473396, 77.0], [145.028503, 555.0], [161.0233, 999.0], [173.529099, 174.0], [173.547607, 861.0], [175.038803, 185.0], [179.034805, 111.0], [191.033707, 249.0], [209.044296, 305.0], [281.065887, 168.0], [311.077393, 160.0], [353.085907, 237.0], [371.097687, 102.0], [503.1539, 191.0], [547.144775, 499.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 64.0678 Da; putative annotation: N/A; putative formula: C6H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E7:scan:123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351650", "EXTRACTSCAN": "30111", "SCANS": "30111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7960000000-ba9ff78888ef504e6d44"}, "peaks": [[54.026402, 74.0], [57.033901, 160.0], [59.013302, 379.0], [61.028801, 74.0], [67.6689, 80.0], [71.013, 111.0], [71.049301, 106.0], [72.992699, 175.0], [79.269997, 73.0], [81.070801, 133.0], [83.013496, 93.0], [83.050003, 146.0], [85.028999, 149.0], [87.0084, 137.0], [87.044899, 142.0], [88.474403, 71.0], [89.025299, 71.0], [95.050102, 115.0], [97.029099, 167.0], [97.403801, 66.0], [109.065697, 87.0], [113.024696, 78.0], [115.040199, 267.0], [119.312798, 74.0], [125.060898, 183.0], [129.055695, 172.0], [130.382202, 81.0], [133.102203, 85.0], [148.973099, 96.0], [151.113297, 361.0], [158.763, 88.0], [166.059402, 96.0], [169.086304, 111.0], [169.123703, 165.0], [177.0923, 252.0], [185.252594, 79.0], [189.015793, 98.0], [193.086395, 71.0], [195.102997, 440.0], [196.819397, 83.0], [197.082596, 137.0], [213.113098, 625.0], [215.058807, 103.0], [239.093002, 281.0], [241.093094, 81.0], [257.07019, 100.0], [257.075195, 125.0], [257.10321, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 804.4196 Da; putative annotation: N/A; putative formula: C45H60N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "983.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:6567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351651", "EXTRACTSCAN": "30112", "SCANS": "30112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7900101104-7ce854eb559164f3e961"}, "peaks": [[71.012901, 338.0], [72.992104, 304.0], [73.028603, 124.0], [73.124702, 59.0], [75.6259, 57.0], [78.670898, 58.0], [79.316299, 50.0], [84.072304, 59.0], [85.028603, 157.0], [89.023499, 462.0], [89.668701, 56.0], [99.007896, 79.0], [101.023598, 513.0], [102.634102, 59.0], [102.940102, 55.0], [106.142799, 62.0], [113.023598, 298.0], [119.034302, 204.0], [125.023201, 59.0], [126.781303, 65.0], [128.348495, 71.0], [133.311798, 59.0], [135.029297, 61.0], [139.660294, 50.0], [143.034302, 105.0], [147.029099, 74.0], [159.029404, 70.0], [161.045105, 112.0], [168.132904, 62.0], [191.019302, 159.0], [211.048096, 63.0], [221.066895, 96.0], [303.499115, 187.0], [416.327911, 61.0], [418.057495, 63.0], [447.824188, 66.0], [467.300812, 81.0], [611.342712, 87.0], [629.356018, 285.0], [775.413574, 117.0], [781.588928, 57.0], [788.064575, 72.0], [791.412903, 116.0], [937.465271, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 454.4032 Da; putative annotation: N/A; putative formula: C29H58O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "631.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351652", "EXTRACTSCAN": "30113", "SCANS": "30113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9422003000-516f73761803b1a41d61"}, "peaks": [[57.0336, 362.0], [59.012798, 362.0], [69.033501, 148.0], [71.012703, 301.0], [71.049202, 117.0], [72.992203, 193.0], [73.028397, 155.0], [75.007599, 142.0], [83.049202, 261.0], [85.028297, 338.0], [87.007797, 158.0], [87.043999, 224.0], [97.028297, 209.0], [99.007896, 390.0], [99.044197, 189.0], [101.023399, 141.0], [109.028702, 96.0], [109.065002, 105.0], [111.044403, 82.0], [111.080902, 92.0], [112.984497, 201.0], [113.0233, 220.0], [115.039101, 88.0], [121.065697, 115.0], [123.044197, 91.0], [123.080597, 88.0], [141.018799, 334.0], [155.106201, 105.0], [159.029694, 81.0], [163.0392, 83.0], [224.385605, 101.0], [224.408295, 125.0], [255.195908, 88.0], [257.175415, 89.0], [263.165894, 135.0], [281.176086, 110.0], [283.192688, 122.0], [289.1427, 93.0], [301.201904, 148.0], [311.223511, 85.0], [313.236908, 165.0], [317.200897, 97.0], [331.249115, 301.0], [347.24469, 176.0], [489.3237, 114.0], [552.530884, 99.0], [571.425598, 114.0], [613.437317, 159.0], [615.352173, 83.0], [631.451477, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 379.2088 Da; putative annotation: N/A; putative formula: C23H29N3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_9NEG:scan:5438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351653", "EXTRACTSCAN": "30114", "SCANS": "30114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5716090000-16a117c7d49db9d5ff8a"}, "peaks": [[71.013802, 52.0], [72.992897, 13.0], [75.008698, 32.0], [85.029503, 194.0], [86.032898, 38.0], [87.008698, 30.0], [89.0242, 10.0], [95.013802, 100.0], [96.016998, 18.0], [96.960098, 71.0], [99.008797, 61.0], [103.003502, 28.0], [113.024498, 405.0], [114.027702, 94.0], [115.003502, 15.0], [117.019402, 33.0], [129.019196, 28.0], [135.045105, 12.0], [151.040497, 12.0], [167.035095, 35.0], [175.024994, 117.0], [176.028107, 30.0], [182.058594, 24.0], [183.061798, 13.0], [186.068695, 15.0], [193.034698, 12.0], [203.071594, 14.0], [204.078903, 24.0], [218.094803, 11.0], [219.098602, 11.0], [269.155487, 19.0], [270.158813, 27.0], [286.157104, 12.0], [287.161102, 20.0], [302.184998, 16.0], [303.159912, 14.0], [304.163696, 11.0], [313.145111, 27.0], [314.148987, 59.0], [330.145599, 15.0], [331.153595, 11.0], [345.1716, 80.0], [346.174988, 233.0], [362.171295, 19.0], [363.17691, 38.0], [377.196289, 57.0], [378.201294, 149.0], [474.288086, 18.0], [494.352997, 53.0], [554.233276, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 95.0491 Da; putative annotation: N/A; putative formula: C4H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D003d0:scan:4034", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351654", "EXTRACTSCAN": "30115", "SCANS": "30115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3910000000-bcc1a8851bf3f9dee586"}, "peaks": [[53.842999, 42.0], [59.4431, 52.0], [65.0131, 150.0], [66.0084, 278.0], [67.656197, 47.0], [70.139999, 46.0], [80.928596, 52.0], [82.039803, 89.0], [87.502296, 54.0], [97.653, 56.0], [106.039902, 999.0], [106.047203, 65.0], [107.0355, 181.0], [107.043602, 65.0], [120.055603, 76.0], [121.051003, 106.0], [126.917099, 60.0], [130.0401, 67.0], [131.035202, 97.0], [132.041901, 56.0], [132.056198, 79.0], [133.051193, 98.0], [147.066605, 82.0], [160.061905, 72.0], [172.061996, 105.0], [196.062805, 56.0], [225.086807, 81.0], [251.104904, 63.0], [254.116806, 66.0], [266.117401, 74.0], [293.130493, 122.0], [320.13739, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 711.5634 Da; putative annotation: N/A; putative formula: C38H69N11O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.609000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086729:Polar_QEx_NEG_VAT_ob_2:scan:3424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351655", "EXTRACTSCAN": "30116", "SCANS": "30116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9400000040-d01b36ed99301c55b740"}, "peaks": [[65.241699, 97.0], [66.685997, 95.0], [71.013298, 482.0], [71.7444, 109.0], [73.104698, 102.0], [75.480598, 99.0], [84.322701, 116.0], [89.024101, 429.0], [97.749001, 371.0], [98.924202, 105.0], [101.0242, 394.0], [113.0242, 254.0], [131.034805, 168.0], [133.074905, 109.0], [161.045303, 139.0], [227.505295, 110.0], [489.958588, 111.0], [860.614685, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-2-carbaldehyde (delta mass: 2.9165 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.957000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091042:Sample_C5:scan:7836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351656", "EXTRACTSCAN": "30117", "SCANS": "30117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-1900000000-0feba757ff2fae9e9bc8"}, "peaks": [[90.972198, 329.0], [102.823502, 98.0], [118.967697, 999.0], [128.565506, 101.0], [146.962708, 948.0], [153.492203, 97.0], [172.040405, 105.0], [174.956497, 133.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 604.3375 Da; putative annotation: N/A; putative formula: C41H48O2S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.383000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:4809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351657", "EXTRACTSCAN": "30118", "SCANS": "30118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9200000000-141f97a88ceb17d83b7f"}, "peaks": [[54.09, 29.0], [54.420101, 35.0], [59.012501, 90.0], [60.991798, 42.0], [66.328598, 41.0], [71.012497, 198.0], [73.028099, 58.0], [74.910698, 38.0], [78.957703, 406.0], [85.028198, 98.0], [85.099998, 36.0], [89.022797, 43.0], [92.926598, 55.0], [94.923302, 41.0], [96.9589, 500.0], [96.968399, 999.0], [101.023102, 166.0], [102.116898, 45.0], [102.168602, 45.0], [113.023102, 107.0], [116.1903, 36.0], [121.5979, 47.0], [130.603699, 33.0], [135.044403, 80.0], [147.056107, 64.0], [161.045105, 51.0], [181.557999, 43.0], [181.619003, 40.0], [229.708694, 44.0], [229.881805, 46.0], [285.042206, 40.0], [334.37851, 46.0], [336.584595, 40.0], [408.374786, 43.0], [587.716614, 43.0], [588.426086, 44.0], [667.40802, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 539.411 Da; putative annotation: N/A; putative formula: C31H58NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "732.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:6059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351658", "EXTRACTSCAN": "30119", "SCANS": "30119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9600000000-c448f470f74b924a669b"}, "peaks": [[57.769501, 180.0], [59.012699, 326.0], [64.9692, 150.0], [67.605202, 145.0], [71.012901, 881.0], [72.992104, 274.0], [73.729401, 164.0], [74.897003, 187.0], [75.007698, 359.0], [79.500099, 162.0], [80.668404, 153.0], [80.985901, 148.0], [85.028397, 643.0], [85.902702, 160.0], [87.007698, 324.0], [89.023201, 220.0], [93.216103, 162.0], [99.007698, 171.0], [103.0812, 183.0], [112.971298, 158.0], [112.985001, 199.0], [113.023499, 999.0], [116.370499, 207.0], [121.117996, 140.0], [127.014503, 157.0], [151.992294, 160.0], [154.995697, 873.0], [191.536194, 139.0], [193.035507, 176.0], [274.555389, 156.0], [303.4953, 306.0], [519.77832, 152.0], [674.484375, 312.0], [695.7901, 167.0], [700.873718, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 678.0752 Da; putative annotation: N/A; putative formula: C21H45O6P3S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:738_SFG-WM_n:scan:6865", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351659", "EXTRACTSCAN": "30120", "SCANS": "30120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-7c354f1491d4056fca38"}, "peaks": [[78.360497, 18.0], [83.012901, 50.0], [85.028503, 70.0], [87.007797, 48.0], [89.023499, 999.0], [89.0299, 29.0], [95.013, 61.0], [101.023499, 800.0], [101.031097, 38.0], [102.026497, 22.0], [107.7286, 18.0], [113.023598, 443.0], [119.034203, 240.0], [131.034302, 63.0], [143.034302, 109.0], [149.044205, 30.0], [161.045303, 104.0], [179.055206, 59.0], [215.810593, 43.0], [215.831604, 36.0], [305.020508, 23.0], [351.602112, 21.0], [367.359314, 73.0], [392.388885, 42.0], [648.627319, 117.0], [649.629578, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304993 Boldine (delta mass: 14.0156 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351660", "EXTRACTSCAN": "30121", "SCANS": "30121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-0229000000-062f9740495b8623e529"}, "peaks": [[64.8964, 21.0], [92.946297, 21.0], [99.728699, 22.0], [107.263298, 19.0], [107.6745, 19.0], [112.447899, 24.0], [157.1707, 21.0], [173.437698, 24.0], [173.466995, 26.0], [173.508896, 42.0], [173.514801, 27.0], [173.521805, 96.0], [173.532898, 141.0], [173.548599, 201.0], [173.560104, 91.0], [173.572296, 45.0], [173.587204, 25.0], [196.250793, 20.0], [224.046799, 155.0], [239.070099, 63.0], [252.041595, 238.0], [253.046997, 33.0], [260.913513, 23.0], [267.064606, 223.0], [282.111694, 118.0], [310.107086, 989.0], [310.148499, 47.0], [311.109314, 84.0], [319.041412, 23.0], [325.130402, 963.0], [326.134003, 80.0], [340.1539, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 822.4927 Da; putative annotation: N/A; putative formula: C41H70N6O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1001.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200511_neg_1:scan:3269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351661", "EXTRACTSCAN": "30122", "SCANS": "30122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3639100000-aec68047fdb7d2830c78"}, "peaks": [[83.012199, 18.0], [83.886002, 12.0], [85.028, 60.0], [85.866699, 12.0], [87.007103, 78.0], [89.022697, 378.0], [97.028397, 47.0], [99.007401, 17.0], [100.009102, 14.0], [101.022797, 376.0], [101.029198, 22.0], [109.843102, 16.0], [113.022797, 198.0], [115.038399, 17.0], [116.187103, 16.0], [119.033501, 129.0], [125.022797, 154.0], [131.033798, 30.0], [135.116898, 18.0], [143.0336, 70.0], [149.044205, 23.0], [161.044693, 100.0], [175.147202, 24.0], [179.054901, 88.0], [185.044907, 19.0], [203.180603, 28.0], [221.066299, 30.0], [229.195602, 67.0], [235.082199, 158.0], [239.098602, 17.0], [253.093094, 43.0], [257.227295, 193.0], [273.186096, 161.0], [277.096802, 19.0], [287.077087, 35.0], [289.963989, 17.0], [301.217285, 999.0], [305.087891, 36.0], [312.939606, 20.0], [323.097595, 22.0], [339.2005, 26.0], [394.553589, 14.0], [397.135406, 628.0], [415.146393, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 156.0941 Da; putative annotation: N/A; putative formula: C12H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:1_Palsa_ext:scan:1448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351662", "EXTRACTSCAN": "30123", "SCANS": "30123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-5397000000-c8d9790b02b57b9c547f"}, "peaks": [[57.0336, 95.0], [59.012798, 999.0], [72.991997, 66.0], [73.028397, 105.0], [83.049103, 116.0], [85.028603, 108.0], [87.007599, 71.0], [95.049301, 67.0], [99.044098, 73.0], [109.064697, 64.0], [111.0439, 119.0], [123.080299, 74.0], [135.079895, 65.0], [151.075394, 65.0], [159.080795, 76.0], [171.0802, 62.0], [173.060303, 74.0], [173.096695, 120.0], [177.030396, 87.0], [177.091003, 63.0], [189.091202, 81.0], [189.127899, 93.0], [191.107193, 70.0], [199.112595, 102.0], [201.091599, 79.0], [201.127899, 97.0], [203.107605, 69.0], [217.086899, 91.0], [217.123398, 170.0], [217.158798, 178.0], [219.1026, 86.0], [219.138504, 91.0], [219.588898, 175.0], [227.1073, 182.0], [243.102402, 80.0], [243.138702, 296.0], [245.117996, 227.0], [261.114288, 117.0], [261.149506, 513.0], [261.181396, 62.0], [277.144592, 61.0], [287.128601, 221.0], [287.165497, 92.0], [289.108887, 88.0], [305.068512, 69.0], [305.139404, 691.0], [305.175812, 220.0], [331.156189, 78.0], [349.128601, 698.0], [349.167114, 571.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 74.0465 Da; putative annotation: N/A; putative formula: C2H6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:8_1_clavu_M_SAMPLE_OE_5-Media_7_A8_Neg:scan:2445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351663", "EXTRACTSCAN": "30124", "SCANS": "30124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0912000000-9a80be4055387de00a59"}, "peaks": [[91.038597, 21.0], [97.064301, 13.0], [123.080101, 12.0], [125.095901, 49.0], [139.111603, 55.0], [141.127197, 29.0], [167.106598, 138.0], [171.101303, 13.0], [185.117294, 999.0], [201.112595, 14.0], [211.097107, 30.0], [229.107803, 111.0], [303.144806, 315.0], [303.212799, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 86.0172 Da; putative annotation: N/A; putative formula: C7H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_15LM_BESC-234-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run105:scan:2372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351664", "EXTRACTSCAN": "30125", "SCANS": "30125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9700600000-a268719ad4637b203ca7"}, "peaks": [[53.2183, 11.0], [54.063099, 11.0], [57.033901, 396.0], [59.013199, 251.0], [71.013298, 95.0], [73.028999, 37.0], [83.013603, 23.0], [85.009903, 51.0], [85.028999, 12.0], [89.024101, 103.0], [99.044998, 638.0], [101.0177, 20.0], [101.024399, 364.0], [113.024399, 135.0], [115.021698, 14.0], [119.035004, 53.0], [123.044998, 68.0], [125.0243, 209.0], [130.998505, 26.0], [131.035095, 24.0], [141.055603, 23.0], [143.034805, 80.0], [145.031403, 101.0], [149.045395, 53.0], [157.030899, 29.0], [161.045502, 88.0], [175.041702, 14.0], [179.056198, 45.0], [183.066299, 12.0], [187.041794, 44.0], [199.041702, 16.0], [203.056702, 14.0], [207.767105, 12.0], [217.0522, 86.0], [221.067001, 40.0], [235.063202, 26.0], [307.084412, 93.0], [325.12851, 27.0], [337.094696, 37.0], [365.157104, 13.0], [427.118195, 999.0], [427.171692, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 44.0037 Da; putative annotation: N/A; putative formula: C5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-02-ESIneg_01_30825:scan:1808", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351665", "EXTRACTSCAN": "30126", "SCANS": "30126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-9530000000-94334f8d95eb09605b1b"}, "peaks": [[71.013802, 665.0], [71.024002, 104.0], [71.228401, 135.0], [72.992401, 178.0], [74.562599, 83.0], [74.990196, 391.0], [75.008202, 365.0], [75.089996, 148.0], [85.030098, 990.0], [85.269997, 83.0], [85.343697, 113.0], [85.877899, 152.0], [86.966797, 91.0], [87.027199, 87.0], [89.0243, 999.0], [91.055199, 982.0], [91.281197, 91.0], [96.961197, 300.0], [99.007896, 235.0], [99.0756, 182.0], [103.006302, 130.0], [111.012604, 182.0], [113.027397, 347.0], [113.0924, 104.0], [113.651299, 96.0], [113.761902, 256.0], [113.778801, 78.0], [114.027, 126.0], [117.033096, 278.0], [119.011803, 152.0], [119.033897, 217.0], [119.378502, 104.0], [123.1707, 113.0], [135.042892, 243.0], [147.009903, 287.0], [157.627594, 109.0], [179.055298, 239.0], [193.047607, 317.0], [196.035507, 248.0], [205.050705, 208.0], [205.272598, 113.0], [205.290298, 217.0], [209.528107, 78.0], [249.060104, 204.0], [249.161896, 143.0], [250.844803, 109.0], [267.072693, 899.0], [294.141113, 213.0], [341.110504, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 72.086 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_Mayo035_pool_L_083_NEG_17Mar17_Lola-WCSH7906:scan:599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351666", "EXTRACTSCAN": "30127", "SCANS": "30127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0190000000-7e9feb0c0137636ca272"}, "peaks": [[99.1595, 31.0], [141.204498, 99.0], [152.924606, 39.0], [165.303604, 28.0], [166.994095, 26.0], [173.106598, 39.0], [183.195602, 34.0], [194.213806, 25.0], [205.217499, 36.0], [207.219803, 27.0], [209.271103, 28.0], [213.103195, 17.0], [221.326996, 22.0], [223.268295, 154.0], [225.489502, 36.0], [229.136398, 169.0], [239.078003, 60.0], [243.298599, 21.0], [248.934006, 25.0], [251.378906, 68.0], [253.323196, 118.0], [267.172485, 999.0], [267.866913, 10.0], [275.287689, 51.0], [279.18869, 16.0], [281.26181, 51.0], [283.279694, 30.0], [293.170685, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 58.0744 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14338:scan:825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351667", "EXTRACTSCAN": "30128", "SCANS": "30128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2980000000-3ab659a7abd808771813"}, "peaks": [[61.988499, 140.0], [69.004303, 126.0], [72.993698, 149.0], [74.989197, 190.0], [82.004501, 161.0], [96.960098, 102.0], [98.036301, 140.0], [111.045403, 120.0], [117.036598, 126.0], [123.081802, 140.0], [125.0252, 155.0], [126.055099, 126.0], [133.067505, 129.0], [136.046097, 172.0], [137.200806, 64.0], [139.041199, 93.0], [141.091797, 278.0], [149.009293, 178.0], [150.070297, 123.0], [155.890106, 129.0], [165.0569, 117.0], [167.559204, 56.0], [167.694107, 58.0], [169.088394, 254.0], [177.999603, 137.0], [179.032806, 70.0], [182.088196, 131.0], [185.367905, 53.0], [195.174896, 123.0], [196.179398, 196.0], [196.943893, 99.0], [197.902802, 126.0], [198.944305, 146.0], [201.108505, 67.0], [206.167404, 96.0], [209.085007, 134.0], [210.090393, 511.0], [211.523499, 64.0], [215.920197, 126.0], [221.087402, 149.0], [223.168198, 999.0], [223.215195, 111.0], [223.465698, 67.0], [224.096207, 120.0], [224.173401, 275.0], [224.517197, 58.0], [232.933395, 105.0], [266.123596, 88.0], [267.120789, 149.0], [267.158813, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1321.1265 Da; putative annotation: N/A; putative formula: C76H140N18O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1500.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:758_SPC-WM_n:scan:5086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351668", "EXTRACTSCAN": "30129", "SCANS": "30129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4901000100-cb2a093cf3883ea3bad1"}, "peaks": [[85.028198, 103.0], [89.023598, 999.0], [101.017303, 81.0], [101.023598, 905.0], [102.806503, 70.0], [113.023697, 476.0], [119.034203, 386.0], [131.033401, 106.0], [143.033493, 196.0], [161.045105, 177.0], [179.054993, 159.0], [281.246399, 74.0], [283.263, 92.0], [303.234802, 88.0], [305.044586, 166.0], [342.581787, 88.0], [564.53241, 262.0], [726.586792, 316.0], [920.320129, 101.0], [1072.305542, 87.0], [1257.849731, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 14.016 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351669", "EXTRACTSCAN": "30130", "SCANS": "30130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9512000000-c3372cb827058a9bee94"}, "peaks": [[57.034302, 83.0], [58.029499, 78.0], [59.013802, 180.0], [71.013901, 97.0], [72.993301, 212.0], [73.029503, 88.0], [74.024597, 66.0], [78.959198, 238.0], [79.957199, 79.0], [80.965302, 999.0], [83.013802, 67.0], [85.029602, 122.0], [86.024902, 121.0], [87.008904, 229.0], [94.990196, 61.0], [96.960297, 141.0], [96.969498, 79.0], [97.029404, 62.0], [98.024902, 97.0], [99.008698, 73.0], [100.040604, 102.0], [101.024498, 84.0], [110.024803, 94.0], [110.060898, 63.0], [111.008499, 62.0], [111.019798, 59.0], [112.040604, 148.0], [113.024597, 89.0], [122.060898, 84.0], [124.040604, 86.0], [125.0242, 69.0], [126.056297, 114.0], [127.039902, 62.0], [134.061005, 59.0], [138.056198, 110.0], [139.039902, 59.0], [140.035095, 72.0], [151.076294, 60.0], [164.072205, 122.0], [176.071304, 60.0], [176.108597, 134.0], [178.086899, 66.0], [194.118805, 129.0], [216.3423, 90.0], [220.0979, 164.0], [238.108307, 77.0], [264.087311, 105.0], [282.096985, 143.0], [326.089111, 702.0], [326.121307, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 483.4296 Da; putative annotation: N/A; putative formula: C30H53N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "662.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096853_n:scan:2595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351670", "EXTRACTSCAN": "30131", "SCANS": "30131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-9812300000-7a8ba7e8beb490fdebf1"}, "peaks": [[57.033001, 89.0], [59.012402, 894.0], [61.148201, 75.0], [65.054604, 88.0], [71.012299, 676.0], [81.926498, 88.0], [89.023003, 999.0], [101.023003, 617.0], [112.984299, 589.0], [113.022797, 338.0], [117.307899, 99.0], [119.033897, 493.0], [124.298599, 87.0], [128.369202, 116.0], [171.930099, 86.0], [174.023895, 86.0], [178.268494, 98.0], [179.054398, 133.0], [180.927307, 89.0], [219.926804, 95.0], [241.217499, 196.0], [255.231598, 135.0], [309.317108, 266.0], [323.220093, 155.0], [355.320801, 142.0], [371.329987, 190.0], [410.36319, 674.0], [444.868591, 108.0], [481.29599, 115.0], [490.901611, 107.0], [500.434692, 119.0], [662.485413, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 128.0313 Da; putative annotation: N/A; putative formula: C6H10O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351671", "EXTRACTSCAN": "30132", "SCANS": "30132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-5900000000-bac16b819374a314d72f"}, "peaks": [[71.013397, 18.0], [81.034302, 143.0], [83.049896, 999.0], [85.029099, 12.0], [93.0345, 110.0], [107.050003, 13.0], [109.022003, 10.0], [109.029503, 179.0], [111.045197, 91.0], [113.0243, 12.0], [117.034599, 21.0], [121.029602, 448.0], [123.045303, 787.0], [137.024597, 230.0], [145.029495, 55.0], [155.035202, 357.0], [161.045197, 17.0], [173.045197, 10.0], [423.126709, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 51.0931 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:204_p16_0min_VC_UR_Claudia_r1_DDA_NEG:scan:802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351672", "EXTRACTSCAN": "30133", "SCANS": "30133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7910000000-3bd84998ec31152d9ccf"}, "peaks": [[69.091103, 61.0], [69.095596, 59.0], [69.098999, 53.0], [69.105499, 88.0], [69.1091, 88.0], [69.115097, 71.0], [69.122597, 56.0], [69.128403, 138.0], [69.138603, 77.0], [69.1465, 73.0], [69.150497, 47.0], [69.156097, 46.0], [69.1623, 93.0], [69.1791, 77.0], [69.187798, 45.0], [69.1922, 46.0], [69.196098, 44.0], [85.3638, 89.0], [85.376801, 58.0], [91.987701, 53.0], [91.998802, 62.0], [92.003098, 55.0], [92.012703, 62.0], [92.0242, 62.0], [92.0327, 71.0], [92.059502, 44.0], [92.084297, 70.0], [92.109703, 54.0], [100.003899, 81.0], [120.250198, 75.0], [128.504593, 57.0], [128.523499, 46.0], [128.526703, 45.0], [128.568497, 45.0], [128.587997, 46.0], [143.107895, 66.0], [163.039902, 82.0], [181.123306, 148.0], [191.866394, 78.0], [191.943893, 80.0], [191.990005, 61.0], [192.014404, 50.0], [192.035202, 62.0], [192.096603, 57.0], [192.246994, 50.0], [199.133606, 999.0], [199.844406, 56.0], [200.721802, 82.0], [225.113098, 133.0], [239.668701, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 354.2402 Da; putative annotation: N/A; putative formula: C20H34O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:2875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351673", "EXTRACTSCAN": "30134", "SCANS": "30134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9702060000-5747037015cc06cae0d8"}, "peaks": [[71.012398, 185.0], [73.027802, 26.0], [75.007301, 579.0], [81.033096, 15.0], [82.952797, 20.0], [83.012398, 89.0], [83.048698, 61.0], [85.028, 203.0], [85.064003, 17.0], [87.007301, 248.0], [87.043602, 92.0], [89.023102, 36.0], [95.048599, 32.0], [97.028, 25.0], [97.064201, 16.0], [99.007202, 16.0], [101.022903, 48.0], [109.064598, 24.0], [111.007401, 334.0], [111.043602, 32.0], [113.022797, 110.0], [113.059196, 58.0], [115.038399, 39.0], [127.0755, 16.0], [128.033798, 18.0], [129.018005, 332.0], [139.075104, 25.0], [143.106796, 61.0], [151.075897, 16.0], [153.0905, 19.0], [163.111893, 23.0], [171.101898, 76.0], [172.1091, 18.0], [173.117493, 75.0], [181.121994, 28.0], [185.117401, 28.0], [187.133408, 34.0], [193.122299, 27.0], [209.152695, 18.0], [211.134293, 19.0], [229.160095, 23.0], [247.170197, 25.0], [265.180511, 78.0], [305.211914, 72.0], [323.223297, 144.0], [335.222107, 29.0], [353.232697, 146.0], [543.281677, 15.0], [561.292114, 266.0], [579.302795, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 89.9486 Da; putative annotation: N/A; putative formula: CH-1O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF23_NEG:scan:2821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351674", "EXTRACTSCAN": "30135", "SCANS": "30135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-6900000000-864a625a86af1628645b"}, "peaks": [[56.984798, 69.0], [65.136002, 78.0], [67.646797, 101.0], [69.540802, 91.0], [71.013298, 418.0], [80.003304, 93.0], [89.024002, 411.0], [95.012901, 95.0], [99.167999, 82.0], [101.023697, 149.0], [108.757698, 84.0], [113.023804, 210.0], [116.196297, 85.0], [119.0336, 113.0], [127.946701, 93.0], [131.033905, 109.0], [141.016098, 999.0], [155.693405, 101.0], [171.086899, 110.0], [173.472397, 97.0], [226.401306, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 122.0366 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S2_W1:scan:851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351675", "EXTRACTSCAN": "30136", "SCANS": "30136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-9500000000-8b0221e5327b111a74d2"}, "peaks": [[55.019501, 145.0], [57.035702, 18.0], [59.014198, 98.0], [71.014099, 156.0], [73.029404, 119.0], [77.0392, 21.0], [83.013496, 110.0], [85.029701, 20.0], [89.024498, 162.0], [91.055298, 999.0], [101.024399, 740.0], [119.035202, 182.0], [121.029099, 64.0], [131.0345, 33.0], [135.044907, 140.0], [149.045395, 36.0], [170.154205, 18.0], [211.091995, 13.0], [285.139008, 12.0], [285.180115, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 74.0397 Da; putative annotation: N/A; putative formula: C2H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:11387", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351676", "EXTRACTSCAN": "30137", "SCANS": "30137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4913400000-7e8acbf1bfc88bc6000e"}, "peaks": [[56.696098, 158.0], [69.688698, 159.0], [72.134499, 155.0], [73.028603, 158.0], [99.9244, 273.0], [115.919502, 398.0], [116.927696, 999.0], [120.1418, 152.0], [153.896103, 158.0], [219.880295, 176.0], [276.225311, 176.0], [328.587585, 190.0], [349.072601, 192.0], [364.131195, 173.0], [375.325012, 176.0], [411.382812, 558.0], [411.5354, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 446.2515 Da; putative annotation: N/A; putative formula: C20H26N14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351677", "EXTRACTSCAN": "30138", "SCANS": "30138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-6910200000-240b745d8776d3f2447c"}, "peaks": [[51.905701, 50.0], [56.538101, 48.0], [59.013, 398.0], [66.701103, 54.0], [67.915298, 55.0], [71.0131, 120.0], [73.028702, 241.0], [75.194397, 54.0], [79.117798, 50.0], [80.447197, 68.0], [85.028801, 135.0], [86.000504, 60.0], [87.008301, 133.0], [87.044899, 69.0], [89.023697, 77.0], [91.890999, 67.0], [99.3274, 55.0], [101.0242, 60.0], [103.040001, 75.0], [114.791298, 57.0], [115.0401, 150.0], [122.097099, 54.0], [127.039398, 77.0], [131.034805, 255.0], [141.091904, 999.0], [143.0345, 371.0], [145.050598, 153.0], [163.061203, 152.0], [205.071396, 344.0], [216.254501, 71.0], [247.083206, 82.0], [451.217499, 666.0], [609.309082, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 418.1273 Da; putative annotation: N/A; putative formula: C21H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351678", "EXTRACTSCAN": "30139", "SCANS": "30139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8910000000-31d94b46ba10c4199c40"}, "peaks": [[55.017899, 173.0], [57.0336, 293.0], [59.012798, 600.0], [69.033501, 182.0], [71.012802, 445.0], [72.991997, 876.0], [73.028503, 999.0], [75.007599, 407.0], [85.028397, 398.0], [87.007599, 556.0], [87.043999, 282.0], [93.033401, 190.0], [97.028503, 398.0], [98.000099, 234.0], [99.007896, 267.0], [99.043999, 372.0], [101.0233, 392.0], [107.048897, 228.0], [109.028603, 271.0], [109.065102, 231.0], [111.007896, 234.0], [111.044296, 312.0], [113.023499, 285.0], [115.9198, 391.0], [116.927498, 603.0], [121.064598, 307.0], [123.044601, 306.0], [125.0233, 253.0], [125.0606, 171.0], [127.039101, 292.0], [135.044205, 251.0], [137.060394, 456.0], [139.039307, 232.0], [145.049103, 180.0], [149.059799, 202.0], [151.039307, 227.0], [160.841904, 294.0], [163.039597, 172.0], [163.075394, 239.0], [165.055298, 178.0], [177.055298, 172.0], [193.086807, 191.0], [201.093201, 168.0], [203.071396, 248.0], [205.086105, 264.0], [221.080002, 187.0], [225.944397, 170.0], [225.965698, 173.0], [259.098389, 191.0], [581.231873, 728.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 86.0282 Da; putative annotation: N/A; putative formula: C4H7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:1989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351679", "EXTRACTSCAN": "30140", "SCANS": "30140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gi-9620000000-0d250af19d75858dbb87"}, "peaks": [[57.0336, 184.0], [59.012798, 292.0], [69.498199, 144.0], [71.012703, 284.0], [71.049103, 158.0], [72.992104, 467.0], [73.028503, 652.0], [74.477203, 170.0], [75.007698, 296.0], [79.272903, 146.0], [79.9562, 474.0], [80.964203, 999.0], [83.012703, 223.0], [85.028603, 161.0], [87.007698, 506.0], [87.044098, 233.0], [97.028503, 214.0], [99.007797, 246.0], [99.044197, 161.0], [101.0233, 227.0], [103.0839, 166.0], [109.064903, 182.0], [111.008003, 156.0], [111.044098, 288.0], [113.023399, 227.0], [115.039497, 159.0], [121.064903, 201.0], [123.044197, 284.0], [125.0233, 177.0], [127.039497, 225.0], [137.059906, 268.0], [139.039307, 161.0], [153.055099, 147.0], [163.075806, 241.0], [167.034195, 143.0], [167.071198, 184.0], [172.983002, 157.0], [176.278, 155.0], [189.092102, 219.0], [191.107101, 230.0], [205.086395, 173.0], [210.002106, 327.0], [210.013596, 194.0], [215.106903, 144.0], [218.655304, 146.0], [235.096497, 186.0], [291.126709, 183.0], [303.50119, 215.0], [379.8255, 144.0], [427.158203, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 52.0681 Da; putative annotation: N/A; putative formula: C5H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S02:scan:1629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351680", "EXTRACTSCAN": "30141", "SCANS": "30141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9230000000-625d085645661b381ea2"}, "peaks": [[57.034698, 420.0], [58.006302, 247.0], [59.014099, 598.0], [61.285801, 117.0], [62.454899, 132.0], [68.043297, 105.0], [69.079697, 126.0], [71.013298, 141.0], [71.725098, 122.0], [73.028702, 200.0], [82.400803, 136.0], [87.008797, 507.0], [87.045303, 134.0], [95.049896, 158.0], [97.0299, 111.0], [97.065903, 342.0], [99.045303, 253.0], [101.024498, 120.0], [113.0606, 152.0], [120.914398, 135.0], [121.254204, 133.0], [127.040298, 146.0], [139.397293, 128.0], [185.082199, 155.0], [252.907394, 126.0], [289.094513, 277.0], [289.128906, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 130.0784 Da; putative annotation: N/A; putative formula: C10H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_36a_NEG:scan:1419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351681", "EXTRACTSCAN": "30142", "SCANS": "30142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9686000000-156c64b1451626075496"}, "peaks": [[57.0336, 111.0], [59.012901, 131.0], [72.992203, 77.0], [73.028397, 59.0], [79.956299, 111.0], [80.964104, 280.0], [83.049202, 117.0], [85.028397, 46.0], [87.007698, 999.0], [96.959, 189.0], [97.028297, 45.0], [109.064796, 46.0], [111.044197, 155.0], [121.064697, 51.0], [123.043999, 62.0], [125.059402, 51.0], [147.044098, 56.0], [147.080795, 73.0], [149.0961, 49.0], [161.096405, 158.0], [163.0755, 55.0], [165.0923, 69.0], [173.096802, 68.0], [175.0392, 90.0], [175.075607, 138.0], [175.112, 246.0], [177.091293, 60.0], [177.127808, 45.0], [189.091797, 49.0], [191.107407, 61.0], [201.091507, 107.0], [201.127502, 129.0], [203.106995, 53.0], [217.086105, 58.0], [217.123795, 46.0], [219.065201, 136.0], [219.101898, 208.0], [219.138596, 269.0], [219.830505, 81.0], [235.132904, 56.0], [245.082703, 48.0], [245.119293, 125.0], [263.0578, 47.0], [263.093506, 211.0], [263.128815, 409.0], [263.164795, 97.0], [307.049194, 90.0], [307.083496, 430.0], [307.119293, 755.0], [307.155792, 188.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 82.0533 Da; putative annotation: N/A; putative formula: C4H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D001d-14:scan:3842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351682", "EXTRACTSCAN": "30143", "SCANS": "30143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-5931000000-a33a6f786a5b107dbcd8"}, "peaks": [[64.857101, 126.0], [65.0131, 415.0], [66.008202, 399.0], [71.485603, 115.0], [72.7472, 123.0], [74.510902, 127.0], [82.039803, 351.0], [82.263901, 136.0], [90.0084, 141.0], [92.024101, 198.0], [106.0401, 999.0], [107.035301, 229.0], [121.051003, 174.0], [130.040298, 183.0], [132.055298, 159.0], [133.0513, 225.0], [145.051407, 198.0], [158.339401, 160.0], [159.066498, 180.0], [161.082108, 190.0], [171.066696, 184.0], [174.079605, 173.0], [186.0784, 252.0], [198.079102, 242.0], [213.087906, 242.0], [224.094803, 158.0], [225.089905, 172.0], [265.121399, 187.0], [266.115692, 229.0], [266.98819, 291.0], [267.904297, 150.0], [307.143188, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 98.037 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:1749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351683", "EXTRACTSCAN": "30144", "SCANS": "30144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9760000000-b96ce0835d3f211b32df"}, "peaks": [[59.0126, 552.0], [59.277699, 90.0], [62.756199, 75.0], [64.7957, 87.0], [69.033203, 213.0], [71.012398, 169.0], [72.991898, 106.0], [73.028099, 204.0], [74.9897, 294.0], [79.9561, 131.0], [81.033096, 178.0], [83.048897, 285.0], [85.028198, 223.0], [97.028297, 175.0], [107.049004, 119.0], [109.027802, 154.0], [109.0644, 165.0], [111.007301, 344.0], [111.079903, 178.0], [115.038803, 99.0], [125.059998, 112.0], [136.989899, 228.0], [137.059601, 207.0], [139.038498, 101.0], [153.054504, 228.0], [155.069397, 186.0], [180.195404, 100.0], [199.059906, 249.0], [201.039597, 131.0], [247.116898, 121.0], [273.098389, 123.0], [290.978088, 90.0], [291.05069, 159.0], [291.084106, 110.0], [291.111206, 999.0], [291.141815, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 778.4438 Da; putative annotation: N/A; putative formula: C41H66N2O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1119.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:3748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351684", "EXTRACTSCAN": "30145", "SCANS": "30145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0940000000-b60bfcdecb536c3593ab"}, "peaks": [[98.031898, 83.0], [101.025299, 131.0], [119.0355, 179.0], [141.020401, 80.0], [143.035294, 172.0], [143.4272, 47.0], [143.627197, 60.0], [144.037506, 74.0], [161.046494, 89.0], [162.048904, 151.0], [179.058899, 316.0], [179.462296, 45.0], [193.038193, 65.0], [205.073395, 89.0], [216.425705, 36.0], [220.990402, 44.0], [221.065002, 247.0], [226.183105, 48.0], [237.677094, 39.0], [247.450302, 41.0], [253.212906, 48.0], [263.077606, 319.0], [264.08429, 102.0], [268.222595, 41.0], [281.084106, 127.0], [282.092285, 89.0], [288.377899, 36.0], [290.680786, 36.0], [311.730499, 36.0], [325.249298, 36.0], [325.460693, 48.0], [341.103485, 68.0], [404.529999, 48.0], [456.322205, 75.0], [540.649414, 38.0], [583.625488, 38.0], [649.706116, 48.0], [664.425171, 44.0], [722.072815, 48.0], [841.428589, 48.0], [923.34082, 75.0], [975.770386, 42.0], [1028.480957, 51.0], [1042.222778, 36.0], [1118.141235, 36.0], [1118.446411, 57.0], [1118.690063, 36.0], [1119.214355, 45.0], [1119.522095, 999.0], [1119.996948, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 134.0844 Da; putative annotation: N/A; putative formula: C8H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_15b_NEG:scan:2963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351685", "EXTRACTSCAN": "30146", "SCANS": "30146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7910200000-49b57941d24bd45f3676"}, "peaks": [[59.012901, 84.0], [71.012802, 73.0], [72.991997, 77.0], [73.028603, 48.0], [78.917801, 103.0], [78.957901, 72.0], [79.956398, 114.0], [80.915901, 105.0], [80.964203, 109.0], [85.028503, 65.0], [87.007599, 44.0], [96.959099, 417.0], [96.965897, 48.0], [96.968903, 49.0], [98.955002, 205.0], [98.961899, 49.0], [99.924698, 84.0], [100.932602, 75.0], [108.019798, 41.0], [109.064697, 43.0], [110.105301, 38.0], [115.865601, 38.0], [115.9198, 224.0], [116.927597, 999.0], [118.898598, 219.0], [121.446098, 42.0], [126.903702, 65.0], [134.893707, 167.0], [155.108307, 45.0], [160.840393, 53.0], [171.982193, 122.0], [197.002594, 55.0], [225.148499, 88.0], [229.257797, 36.0], [241.001999, 72.0], [242.999405, 79.0], [319.100494, 51.0], [339.240387, 46.0], [427.119202, 102.0], [427.204895, 70.0], [435.087097, 64.0], [471.110504, 209.0], [471.182098, 54.0], [471.220703, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 27.9844 Da; putative annotation: N/A; putative formula: CHO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_75_tech2-neg:scan:3503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351686", "EXTRACTSCAN": "30147", "SCANS": "30147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0930000000-010ec328af256298772e"}, "peaks": [[160.041306, 12.0], [175.030197, 61.0], [175.996094, 999.0], [176.988098, 603.0], [177.986801, 113.0], [178.970398, 40.0], [194.022003, 13.0], [198.953201, 14.0], [202.111298, 12.0], [203.015701, 47.0], [205.1483, 20.0], [206.112396, 19.0], [220.0159, 286.0], [221.033005, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7-Dihydroxy-2-naphthoic acid (delta mass: 13.9686 Da; putative annotation: N/A; putative formula: C11H14N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_BG_B_P_QC-Pool_L_016_NEG_07Oct16_Lola-WCSH8005:scan:3436", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351687", "EXTRACTSCAN": "30148", "SCANS": "30148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-0900000000-8ba3233e645a32a6b0f0"}, "peaks": [[59.106201, 57.0], [74.132599, 36.0], [75.1912, 51.0], [89.309799, 66.0], [103.210503, 61.0], [113.339104, 34.0], [115.093201, 153.0], [125.195702, 66.0], [129.102707, 129.0], [135.240906, 312.0], [141.162292, 102.0], [143.094193, 52.0], [145.132706, 111.0], [149.151901, 856.0], [154.127106, 101.0], [157.0448, 276.0], [159.066605, 999.0], [169.298203, 83.0], [171.997696, 289.0], [173.196594, 488.0], [175.0737, 453.0], [179.278107, 124.0], [199.307098, 486.0], [203.039703, 105.0], [217.170197, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 16.9115 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_59NEG:scan:164", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351688", "EXTRACTSCAN": "30149", "SCANS": "30149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j70-5900000000-bb822e87ba7293f09a28"}, "peaks": [[53.324902, 123.0], [55.6054, 131.0], [61.988499, 568.0], [66.841599, 143.0], [70.638199, 139.0], [71.706596, 147.0], [73.946297, 472.0], [87.926003, 664.0], [89.941597, 182.0], [95.051804, 150.0], [101.941597, 999.0], [104.796898, 135.0], [107.798798, 132.0], [111.562103, 142.0], [117.936897, 767.0], [119.939499, 193.0], [121.162201, 169.0], [125.874001, 280.0], [126.847702, 143.0], [127.870903, 563.0], [145.931793, 471.0], [163.929794, 469.0], [173.007507, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 136.0889 Da; putative annotation: N/A; putative formula: C9H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351689", "EXTRACTSCAN": "30150", "SCANS": "30150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-9515000000-c412dc092091f5fe6be7"}, "peaks": [[57.0336, 128.0], [59.012798, 314.0], [69.0336, 81.0], [71.012802, 211.0], [72.992104, 276.0], [73.028603, 258.0], [75.007797, 353.0], [81.033798, 103.0], [83.012604, 73.0], [83.049301, 114.0], [85.028397, 201.0], [87.007599, 176.0], [87.044197, 78.0], [89.023804, 67.0], [95.049103, 117.0], [97.028503, 141.0], [97.064796, 100.0], [99.007698, 117.0], [99.043999, 248.0], [101.023201, 156.0], [107.049103, 66.0], [109.065002, 89.0], [111.044197, 126.0], [113.023499, 96.0], [113.059998, 89.0], [115.039299, 150.0], [123.044502, 130.0], [125.022697, 74.0], [125.0597, 116.0], [127.0392, 70.0], [129.054901, 69.0], [135.080597, 89.0], [137.059998, 75.0], [139.075394, 67.0], [149.059601, 98.0], [151.076401, 91.0], [153.090897, 77.0], [155.070099, 70.0], [167.071198, 86.0], [177.075897, 75.0], [219.137894, 229.0], [219.166, 185.0], [285.125305, 72.0], [317.110809, 71.0], [317.149689, 146.0], [325.129913, 198.0], [329.122192, 167.0], [343.136414, 94.0], [361.097992, 111.0], [361.151703, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 798.579 Da; putative annotation: N/A; putative formula: C44H82N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.625000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:10579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351690", "EXTRACTSCAN": "30151", "SCANS": "30151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9810000000-1f2ecae5518133da646d"}, "peaks": [[71.012703, 604.0], [72.992104, 94.0], [82.3927, 70.0], [85.028801, 139.0], [86.567703, 63.0], [89.023399, 999.0], [92.220596, 244.0], [96.690002, 64.0], [101.023598, 671.0], [109.555199, 69.0], [113.023598, 346.0], [119.033997, 542.0], [128.098007, 77.0], [140.367996, 73.0], [143.033401, 89.0], [147.453293, 65.0], [168.440201, 66.0], [172.537399, 99.0], [281.247314, 224.0], [283.262787, 119.0], [343.687012, 77.0], [399.773499, 74.0], [543.910095, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 70.0636 Da; putative annotation: N/A; putative formula: C2H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:3_b1t1_wt:scan:1699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351691", "EXTRACTSCAN": "30152", "SCANS": "30152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-6ee7954633f8bc925723"}, "peaks": [[50.387199, 15.0], [68.969704, 15.0], [75.912399, 14.0], [84.719498, 15.0], [100.075996, 101.0], [107.745003, 14.0], [114.091698, 22.0], [116.0495, 15.0], [116.071297, 16.0], [127.991699, 27.0], [128.070908, 999.0], [128.145294, 21.0], [130.086899, 34.0], [131.090302, 33.0], [142.086502, 184.0], [172.061096, 309.0], [185.166702, 22.0], [186.077103, 36.0], [186.169205, 129.0], [188.071793, 104.0], [214.0905, 27.0], [214.135605, 33.0], [258.155487, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 238.0852 Da; putative annotation: N/A; putative formula: C13H18S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B4:scan:1147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351692", "EXTRACTSCAN": "30153", "SCANS": "30153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3449000000-e9bf605ad4d8212156b1"}, "peaks": [[57.034801, 109.0], [59.014099, 188.0], [71.014198, 49.0], [72.993401, 130.0], [73.029602, 104.0], [83.050301, 65.0], [85.0298, 84.0], [87.008904, 130.0], [95.050697, 50.0], [97.066299, 52.0], [99.0457, 74.0], [109.066597, 57.0], [111.045898, 55.0], [113.025002, 73.0], [115.040497, 53.0], [121.066399, 58.0], [123.082397, 49.0], [125.061302, 58.0], [135.082199, 75.0], [137.061493, 54.0], [149.0979, 55.0], [151.076996, 78.0], [159.119003, 53.0], [161.098297, 72.0], [163.076797, 71.0], [165.093002, 55.0], [177.093307, 96.0], [177.129593, 225.0], [179.107193, 61.0], [191.108795, 49.0], [193.123596, 65.0], [195.139893, 50.0], [203.108398, 166.0], [205.087708, 54.0], [221.119293, 257.0], [239.129593, 108.0], [247.098602, 78.0], [265.109314, 275.0], [265.145905, 120.0], [283.119385, 183.0], [283.155701, 57.0], [291.089203, 51.0], [309.098785, 264.0], [309.136505, 153.0], [327.109314, 315.0], [327.147308, 143.0], [353.081512, 273.0], [353.128998, 111.0], [371.098297, 999.0], [371.151306, 570.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 286.0851 Da; putative annotation: N/A; putative formula: C16H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A45M_Neg_MS2_rep2:scan:2521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351693", "EXTRACTSCAN": "30154", "SCANS": "30154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9600001000-c89eda88e06342b5643f"}, "peaks": [[59.013, 336.0], [71.013199, 180.0], [72.992203, 330.0], [73.028702, 875.0], [75.007599, 187.0], [78.958, 396.0], [79.956398, 472.0], [80.964401, 999.0], [81.033699, 137.0], [83.012901, 166.0], [85.028503, 219.0], [87.008102, 462.0], [87.044296, 144.0], [96.959099, 197.0], [97.028801, 325.0], [99.008202, 303.0], [99.044701, 167.0], [101.0242, 236.0], [109.028702, 167.0], [111.007797, 267.0], [111.0448, 209.0], [113.023697, 361.0], [115.039497, 170.0], [121.064903, 192.0], [123.044502, 276.0], [125.023499, 371.0], [125.060303, 183.0], [137.060196, 162.0], [139.0392, 198.0], [141.054993, 165.0], [151.040207, 142.0], [151.076096, 148.0], [153.054993, 212.0], [157.049805, 156.0], [163.076004, 210.0], [163.111801, 148.0], [165.055695, 285.0], [179.071899, 140.0], [191.070602, 154.0], [208.333603, 134.0], [274.571289, 134.0], [285.076691, 139.0], [303.362091, 265.0], [355.153412, 134.0], [465.759888, 175.0], [490.883606, 152.0], [551.210327, 139.0], [627.183472, 470.0], [627.225586, 555.0], [627.267822, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 604.3622 Da; putative annotation: N/A; putative formula: C45H49O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.408000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351694", "EXTRACTSCAN": "30155", "SCANS": "30155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9100000400-866e125f41e9b9013b07"}, "peaks": [[59.012402, 100.0], [59.654301, 25.0], [68.3498, 88.0], [68.353401, 36.0], [71.012703, 833.0], [73.028397, 221.0], [81.033096, 45.0], [83.012604, 63.0], [83.048897, 33.0], [85.028397, 222.0], [89.023201, 124.0], [99.007896, 135.0], [99.012901, 25.0], [99.043602, 56.0], [101.0233, 141.0], [109.027901, 41.0], [113.023102, 40.0], [131.033798, 54.0], [143.146606, 27.0], [145.0495, 100.0], [149.044296, 31.0], [304.852386, 27.0], [308.700989, 26.0], [437.070709, 26.0], [575.362122, 91.0], [707.401978, 999.0], [753.410278, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 134.0733 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:C18_aH2O_NEG_1:scan:1427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351695", "EXTRACTSCAN": "30156", "SCANS": "30156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-3390000000-530ed6f5e23a53adbb04"}, "peaks": [[57.0336, 125.0], [59.012798, 212.0], [64.9589, 57.0], [71.012802, 160.0], [72.558197, 55.0], [72.991997, 65.0], [73.028297, 171.0], [79.590103, 51.0], [83.049004, 75.0], [85.028297, 93.0], [87.007401, 74.0], [99.236198, 57.0], [101.0233, 262.0], [113.0224, 51.0], [119.348396, 55.0], [163.060196, 166.0], [163.112106, 82.0], [165.090897, 67.0], [165.127502, 93.0], [167.451508, 52.0], [191.107193, 117.0], [191.143295, 124.0], [207.138397, 73.0], [209.117599, 117.0], [209.154099, 115.0], [217.123505, 61.0], [219.572205, 90.0], [219.597107, 131.0], [233.513306, 53.0], [235.133499, 203.0], [253.113205, 73.0], [253.143799, 378.0], [279.123108, 182.0], [297.100098, 110.0], [297.134888, 999.0], [297.171295, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 677.5806 Da; putative annotation: N/A; putative formula: C33H76N9O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.637000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:925_SPC-WM_n:scan:6330", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351696", "EXTRACTSCAN": "30157", "SCANS": "30157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900001000-cdc7353bcdf76edc48e2"}, "peaks": [[83.0131, 48.0], [85.028702, 84.0], [87.007896, 66.0], [89.017197, 17.0], [89.023598, 999.0], [89.028999, 20.0], [95.0131, 51.0], [97.840401, 12.0], [99.007797, 13.0], [101.023598, 954.0], [101.030197, 21.0], [103.930298, 10.0], [113.023598, 477.0], [113.031197, 12.0], [113.0326, 21.0], [119.034203, 271.0], [125.0233, 19.0], [131.033905, 61.0], [143.034195, 81.0], [149.044601, 26.0], [161.044907, 115.0], [179.055801, 50.0], [239.238205, 11.0], [305.022308, 21.0], [305.06189, 24.0], [365.342285, 69.0], [390.374115, 48.0], [549.094482, 11.0], [592.043579, 10.0], [630.61322, 29.0], [648.628906, 238.0], [810.671814, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 143.0736 Da; putative annotation: N/A; putative formula: C10H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:44_0_M_Control_D8_Neg:scan:3432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351697", "EXTRACTSCAN": "30158", "SCANS": "30158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3390000000-760335101849ffbb5a8a"}, "peaks": [[78.917397, 13.0], [92.049004, 37.0], [94.028198, 367.0], [94.033897, 19.0], [95.469704, 12.0], [96.958603, 25.0], [109.015404, 16.0], [116.048798, 22.0], [120.043999, 349.0], [142.064896, 91.0], [154.065399, 18.0], [155.389603, 12.0], [177.090805, 25.0], [179.118805, 15.0], [191.070099, 15.0], [205.097794, 24.0], [217.097504, 31.0], [221.108902, 37.0], [233.046402, 14.0], [249.102997, 999.0], [293.065796, 98.0], [293.094788, 17.0], [293.141815, 22.0], [293.180298, 27.0], [293.212708, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Codeine-6-.beta.-D-glucuronide (delta mass: 17.0151 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081877:F0060084:scan:1585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351698", "EXTRACTSCAN": "30159", "SCANS": "30159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-0906200000-54447282f423ed5dea1c"}, "peaks": [[125.051697, 50.0], [131.048599, 47.0], [131.433502, 63.0], [131.453796, 59.0], [131.475098, 117.0], [131.481003, 149.0], [131.490295, 136.0], [131.497894, 140.0], [131.515305, 115.0], [131.521393, 229.0], [131.528595, 64.0], [131.533203, 76.0], [131.562393, 63.0], [131.588699, 61.0], [150.821594, 51.0], [152.803299, 50.0], [175.024506, 102.0], [178.629593, 60.0], [185.562607, 46.0], [189.634399, 54.0], [229.457108, 47.0], [249.347, 57.0], [254.273605, 45.0], [315.159912, 999.0], [316.163513, 175.0], [347.668701, 46.0], [354.769806, 61.0], [385.049408, 50.0], [461.2146, 47.0], [473.181091, 335.0], [474.184601, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 11.963 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "121.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14253:scan:4148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351699", "EXTRACTSCAN": "30160", "SCANS": "30160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9000000000-1609a478e0cf9a9b8a7e"}, "peaks": [[15.4578, 65.0], [15.6229, 65.0], [15.9715, 65.0], [16.0373, 65.0], [16.139999, 65.0], [16.221399, 65.0], [16.451401, 65.0], [28.960899, 72.0], [30.701099, 72.0], [32.2267, 65.0], [32.5144, 65.0], [32.6227, 65.0], [33.355202, 65.0], [33.506901, 65.0], [33.761799, 65.0], [34.032299, 65.0], [34.124599, 65.0], [34.165199, 65.0], [34.458698, 65.0], [35.351299, 65.0], [35.468899, 65.0], [35.877701, 65.0], [36.350601, 65.0], [37.146801, 65.0], [38.0998, 65.0], [38.490002, 65.0], [38.577301, 65.0], [38.941399, 65.0], [39.376598, 65.0], [39.5662, 65.0], [39.977901, 65.0], [40.0187, 362.0], [41.3363, 65.0], [41.912399, 65.0], [41.998798, 999.0], [42.1007, 130.0], [42.229198, 72.0], [42.276501, 80.0], [42.379101, 188.0], [45.993698, 680.0], [50.047298, 72.0], [59.294399, 72.0], [66.081497, 145.0], [66.328102, 109.0], [76.9692, 528.0], [76.980202, 188.0], [76.993896, 72.0], [79.958099, 507.0], [94.614799, 203.0], [120.939598, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 127.0633 Da; putative annotation: N/A; putative formula: C6H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cochliobolus+Cu_WT_neg:scan:1015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351700", "EXTRACTSCAN": "30161", "SCANS": "30161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dl-3931000000-8517d3a2cf6d0cfe080e"}, "peaks": [[53.021301, 32.0], [59.012402, 187.0], [61.9869, 511.0], [70.442497, 30.0], [71.012398, 222.0], [73.028099, 95.0], [92.023499, 96.0], [92.744698, 35.0], [97.028099, 44.0], [99.0438, 77.0], [101.023102, 43.0], [110.529999, 31.0], [116.070503, 369.0], [119.786102, 32.0], [120.493896, 33.0], [121.408401, 28.0], [123.5467, 31.0], [124.292999, 34.0], [125.023201, 34.0], [126.054604, 54.0], [127.399696, 30.0], [128.070099, 144.0], [130.086197, 108.0], [133.683594, 33.0], [142.049698, 875.0], [144.065903, 47.0], [147.064804, 94.0], [154.086105, 95.0], [156.065201, 178.0], [168.065094, 35.0], [172.097, 86.0], [174.076202, 588.0], [214.107605, 41.0], [216.087204, 999.0], [244.117905, 44.0], [288.108612, 236.0], [306.03299, 35.0], [306.090088, 39.0], [306.119598, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 262.0463 Da; putative annotation: N/A; putative formula: C10H2N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:3_test:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351701", "EXTRACTSCAN": "30162", "SCANS": "30162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9140000000-a8750eb73107a055a7d6"}, "peaks": [[73.016403, 17.0], [75.717697, 18.0], [78.959602, 289.0], [96.970596, 999.0], [138.980194, 34.0], [141.633896, 18.0], [199.000107, 101.0], [231.027405, 37.0], [244.584702, 20.0], [259.023285, 121.0], [289.033508, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 99.0685 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:2_b2t1_blank:scan:3243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351702", "EXTRACTSCAN": "30163", "SCANS": "30163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0930000000-a88b15d31953aeb86469"}, "peaks": [[54.230999, 11.0], [71.7183, 14.0], [76.699097, 14.0], [99.044197, 32.0], [99.100899, 13.0], [116.070602, 88.0], [142.050598, 272.0], [142.065598, 999.0], [185.072693, 22.0], [223.124405, 19.0], [241.134399, 334.0], [249.149796, 22.0], [282.845612, 13.0], [285.077698, 50.0], [285.124786, 62.0], [285.207886, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYROSINE (delta mass: 158.0305 Da; putative annotation: N/A; putative formula: C9H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:3279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351703", "EXTRACTSCAN": "30164", "SCANS": "30164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0016-0900000000-b2c52f6e901ba0e54e15"}, "peaks": [[59.012402, 54.0], [61.1856, 34.0], [62.5284, 30.0], [63.404202, 30.0], [85.028099, 63.0], [90.387901, 42.0], [101.798401, 44.0], [113.184898, 42.0], [134.035904, 999.0], [135.0392, 767.0], [149.059799, 125.0], [150.062897, 118.0], [178.026093, 100.0], [179.030197, 70.0], [192.067001, 66.0], [193.049698, 517.0], [194.053207, 755.0], [288.159698, 54.0], [368.109406, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 192.0422 Da; putative annotation: N/A; putative formula: C10H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:3224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351704", "EXTRACTSCAN": "30165", "SCANS": "30165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9651100000-ee47e6fdf764cbca330b"}, "peaks": [[51.814899, 47.0], [59.012501, 999.0], [59.647301, 44.0], [59.782902, 42.0], [67.017502, 173.0], [68.996803, 162.0], [70.963402, 52.0], [70.966698, 81.0], [71.012497, 419.0], [85.028, 95.0], [87.007401, 52.0], [89.023003, 168.0], [95.049004, 381.0], [101.022903, 351.0], [111.007301, 187.0], [113.023399, 74.0], [117.324501, 45.0], [119.033501, 82.0], [121.028099, 129.0], [123.0439, 64.0], [127.038498, 148.0], [139.002197, 259.0], [139.038498, 190.0], [165.053894, 80.0], [176.035706, 43.0], [179.106796, 66.0], [197.117294, 334.0], [209.043594, 56.0], [223.097, 115.0], [239.709793, 43.0], [241.071503, 272.0], [241.107193, 805.0], [283.11911, 278.0], [283.145813, 50.0], [284.527405, 55.0], [313.126709, 67.0], [343.139404, 375.0], [359.125397, 54.0], [370.175507, 45.0], [403.112793, 231.0], [403.162811, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 458.1782 Da; putative annotation: [(1aS,1bS,5S,5aS,6S)-6-hydroxy-6-(hydroxymethyl)-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1b,5,5a,6a-tetrahydro-1aH-oxireno[3,4]cyclopenta[1,3-d]pyran-5-yl] 3-methylbutanoate; putative formula: C21H30O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_38RZM_BESC-351-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run649:scan:4088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351705", "EXTRACTSCAN": "30166", "SCANS": "30166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9300250000-54aef16ee6d5fe165867"}, "peaks": [[55.018101, 34.0], [57.033798, 30.0], [58.005299, 28.0], [59.013199, 134.0], [69.033897, 16.0], [71.013298, 535.0], [72.992798, 56.0], [73.029099, 128.0], [83.013496, 92.0], [85.029198, 265.0], [87.008499, 36.0], [89.024101, 76.0], [92.066399, 15.0], [95.013802, 28.0], [96.960098, 11.0], [97.029297, 26.0], [99.008797, 73.0], [101.024399, 339.0], [103.040199, 13.0], [113.024399, 167.0], [119.035103, 21.0], [125.0243, 57.0], [143.035004, 18.0], [161.0457, 71.0], [269.10379, 58.0], [319.415802, 11.0], [415.161102, 362.0], [431.154999, 37.0], [577.213806, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 118.0051 Da; putative annotation: N/A; putative formula: C7H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_A45M_Neg_MS2_rep3:scan:1610", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351706", "EXTRACTSCAN": "30167", "SCANS": "30167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0690000000-336fc41f08d3115b43c8"}, "peaks": [[149.022705, 103.0], [151.003006, 317.0], [151.039795, 84.0], [162.102493, 57.0], [163.110901, 106.0], [169.064896, 60.0], [169.0746, 54.0], [169.124496, 70.0], [171.049606, 60.0], [173.022507, 68.0], [174.032394, 152.0], [175.0401, 127.0], [177.056198, 60.0], [177.123199, 51.0], [178.122299, 81.0], [183.009995, 97.0], [183.047104, 70.0], [184.993103, 79.0], [185.007904, 60.0], [187.039001, 87.0], [187.112305, 65.0], [189.054306, 162.0], [196.074097, 65.0], [197.059601, 79.0], [198.029694, 65.0], [199.038696, 206.0], [201.019699, 328.0], [207.104706, 57.0], [213.052094, 87.0], [213.116302, 57.0], [214.964005, 70.0], [215.0327, 95.0], [217.049896, 190.0], [224.050201, 54.0], [225.066696, 57.0], [226.028595, 81.0], [226.064697, 62.0], [226.078201, 208.0], [239.035797, 62.0], [239.128998, 60.0], [239.166504, 81.0], [241.049606, 311.0], [241.098694, 79.0], [241.143005, 73.0], [242.023499, 51.0], [243.027298, 79.0], [255.029602, 68.0], [255.078995, 87.0], [257.044891, 81.0], [285.039612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-6-methoxy- (delta mass: 184.0006 Da; putative annotation: N/A; putative formula: C7H4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:10668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351707", "EXTRACTSCAN": "30168", "SCANS": "30168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9550010000-69ec2c36da9d77c36d31"}, "peaks": [[51.048801, 92.0], [52.718498, 96.0], [53.6604, 97.0], [55.844299, 96.0], [55.859798, 106.0], [56.294102, 93.0], [59.0131, 192.0], [60.199402, 113.0], [60.917, 98.0], [61.987801, 124.0], [62.653801, 90.0], [64.705803, 133.0], [70.723198, 115.0], [71.013298, 220.0], [72.652496, 108.0], [78.094002, 129.0], [80.987198, 120.0], [83.049896, 999.0], [83.624603, 109.0], [86.877998, 112.0], [95.324097, 156.0], [111.482697, 124.0], [114.679901, 121.0], [115.509201, 132.0], [121.029602, 646.0], [122.590897, 122.0], [123.008598, 111.0], [135.045197, 160.0], [136.162598, 118.0], [139.025299, 148.0], [160.042297, 137.0], [169.014206, 160.0], [181.050903, 158.0], [205.087296, 287.0], [211.133698, 169.0], [215.035294, 128.0], [219.067703, 152.0], [219.1026, 130.0], [220.0383, 183.0], [247.024902, 457.0], [254.964203, 134.0], [273.735107, 166.0], [276.548798, 157.0], [359.141602, 124.0], [483.841003, 159.0], [511.123901, 235.0], [543.150574, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABINOSE (delta mass: 148.0455 Da; putative annotation: N/A; putative formula: H4N8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:6087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351708", "EXTRACTSCAN": "30169", "SCANS": "30169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-9840000000-9f8aa8e0fb44fa96c011"}, "peaks": [[51.5341, 66.0], [59.012798, 999.0], [61.987099, 179.0], [62.920399, 63.0], [67.553299, 63.0], [71.012604, 92.0], [72.991798, 82.0], [74.023499, 267.0], [74.515602, 65.0], [76.9478, 62.0], [88.039398, 182.0], [89.0233, 153.0], [114.055099, 709.0], [127.050102, 65.0], [130.085602, 97.0], [136.039001, 62.0], [141.065506, 98.0], [147.043701, 189.0], [148.048203, 389.0], [164.070694, 97.0], [165.055099, 134.0], [166.058807, 180.0], [183.113693, 170.0], [208.062195, 102.0], [221.999695, 115.0], [223.107803, 220.0], [238.071594, 217.0], [254.149597, 191.0], [254.186005, 176.0], [280.744385, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 760.4717 Da; putative annotation: N/A; putative formula: C51H60N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1101.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8421:scan:455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351709", "EXTRACTSCAN": "30170", "SCANS": "30170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-7921000100-9b2243b37082dea9cda5"}, "peaks": [[71.014801, 77.0], [73.028297, 25.0], [85.028397, 55.0], [89.021896, 36.0], [101.022102, 172.0], [112.981499, 32.0], [113.0233, 223.0], [119.031799, 148.0], [125.023804, 85.0], [131.031799, 293.0], [133.008499, 22.0], [136.925003, 27.0], [137.018997, 37.0], [145.051605, 23.0], [149.040802, 30.0], [161.041306, 259.0], [178.843597, 53.0], [179.055893, 430.0], [180.972305, 34.0], [185.040802, 26.0], [186.046295, 27.0], [203.054199, 26.0], [209.989105, 28.0], [221.063904, 174.0], [233.063995, 22.0], [245.064606, 79.0], [258.965607, 27.0], [263.071808, 270.0], [305.097687, 45.0], [323.093811, 120.0], [324.107208, 41.0], [392.011902, 24.0], [420.319489, 23.0], [448.06781, 36.0], [455.137909, 39.0], [536.762817, 40.0], [585.378418, 26.0], [731.451416, 250.0], [732.461304, 22.0], [732.5, 33.0], [743.717712, 27.0], [893.426575, 31.0], [893.492126, 28.0], [894.491699, 58.0], [898.972229, 21.0], [1054.167603, 33.0], [1055.536987, 999.0], [1056.555542, 354.0], [1057.549194, 48.0], [1058.584839, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 191.0947 Da; putative annotation: N/A; putative formula: C11H13NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F3:scan:778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351710", "EXTRACTSCAN": "30171", "SCANS": "30171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5719000000-d0d64025fc9c4ca109d4"}, "peaks": [[52.914299, 38.0], [54.48, 37.0], [59.0131, 144.0], [61.3722, 39.0], [71.013298, 123.0], [73.028999, 61.0], [73.758904, 38.0], [86.2229, 40.0], [89.023903, 69.0], [101.0242, 164.0], [108.325996, 40.0], [113.024498, 89.0], [119.985802, 44.0], [161.0448, 55.0], [165.091904, 401.0], [182.481903, 42.0], [258.394501, 44.0], [261.772003, 44.0], [296.425415, 41.0], [327.145386, 999.0], [327.933411, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 792.5401 Da; putative annotation: N/A; putative formula: C46H72N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.596000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Pre:scan:12815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351711", "EXTRACTSCAN": "30172", "SCANS": "30172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-3391000000-90c5b4df1f226a058af8"}, "peaks": [[59.013199, 223.0], [59.203201, 36.0], [71.013298, 191.0], [81.154999, 40.0], [83.013603, 45.0], [85.0289, 43.0], [87.0084, 42.0], [89.024101, 244.0], [91.912903, 38.0], [97.029404, 41.0], [101.024101, 282.0], [103.274803, 35.0], [113.024498, 96.0], [113.865601, 38.0], [115.926903, 41.0], [119.034897, 64.0], [125.024399, 117.0], [140.578796, 40.0], [161.045593, 70.0], [231.321503, 41.0], [235.082199, 138.0], [259.041412, 39.0], [267.620911, 39.0], [277.216888, 594.0], [277.230408, 50.0], [278.220612, 93.0], [295.2276, 999.0], [296.231689, 145.0], [303.918793, 34.0], [377.627991, 48.0], [397.135101, 277.0], [398.139893, 69.0], [415.145813, 79.0], [421.750488, 42.0], [435.167114, 43.0], [599.969971, 46.0], [780.496582, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 18.0109 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ152_neg_1:scan:2804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351712", "EXTRACTSCAN": "30173", "SCANS": "30173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abd-9411400000-2ccd3d6a5a171bb1d337"}, "peaks": [[54.804401, 93.0], [57.033501, 264.0], [59.012901, 571.0], [71.012802, 169.0], [71.0495, 121.0], [72.991997, 268.0], [73.028503, 289.0], [75.007698, 99.0], [78.9179, 178.0], [80.915703, 135.0], [80.964104, 139.0], [83.049202, 196.0], [85.028297, 167.0], [87.007698, 301.0], [87.0439, 211.0], [96.959, 375.0], [97.028801, 98.0], [97.064796, 177.0], [99.044098, 92.0], [111.043999, 163.0], [113.059402, 130.0], [115.039299, 105.0], [115.919899, 93.0], [116.927696, 165.0], [123.080101, 158.0], [125.059898, 164.0], [126.904503, 97.0], [135.0802, 157.0], [137.095901, 95.0], [139.075302, 168.0], [153.091202, 103.0], [163.075302, 120.0], [165.090805, 122.0], [177.091797, 108.0], [215.1436, 100.0], [223.594406, 200.0], [255.176697, 107.0], [287.165802, 130.0], [299.16571, 108.0], [299.201813, 131.0], [302.502808, 97.0], [317.213806, 151.0], [343.189789, 164.0], [343.230011, 128.0], [387.218597, 242.0], [405.23111, 255.0], [431.252899, 107.0], [449.222595, 514.0], [475.202515, 117.0], [493.203094, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_A9:scan:107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351713", "EXTRACTSCAN": "30174", "SCANS": "30174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9740000000-a64c3f96afb223a6457f"}, "peaks": [[50.659901, 45.0], [54.573799, 47.0], [57.033901, 61.0], [57.440201, 45.0], [57.942501, 49.0], [59.013199, 387.0], [60.4062, 49.0], [60.986401, 63.0], [71.013397, 74.0], [72.9925, 126.0], [73.028999, 134.0], [75.008301, 132.0], [81.421402, 47.0], [83.049797, 73.0], [85.029297, 135.0], [87.008598, 54.0], [87.044899, 49.0], [87.4002, 51.0], [89.024101, 432.0], [96.9599, 86.0], [96.969597, 110.0], [97.029503, 62.0], [99.044998, 92.0], [101.001701, 154.0], [111.008598, 231.0], [111.045303, 84.0], [111.081398, 163.0], [116.928398, 54.0], [127.039703, 53.0], [127.076202, 55.0], [131.035202, 56.0], [137.097702, 64.0], [137.777206, 49.0], [145.0979, 59.0], [153.617905, 53.0], [155.070999, 85.0], [155.107895, 302.0], [157.087402, 116.0], [162.328094, 52.0], [171.102707, 198.0], [175.097397, 75.0], [199.098099, 76.0], [199.851105, 64.0], [216.8535, 108.0], [217.073196, 122.0], [217.1082, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 82.0783 Da; putative annotation: N/A; putative formula: C6H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_D5:scan:129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351714", "EXTRACTSCAN": "30175", "SCANS": "30175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9760000000-d24cf1e5df954efabd1f"}, "peaks": [[52.9505, 99.0], [56.293301, 105.0], [57.033901, 169.0], [59.013302, 520.0], [62.667198, 105.0], [67.664902, 84.0], [71.013298, 150.0], [71.0494, 105.0], [75.008202, 97.0], [77.659302, 101.0], [81.070702, 175.0], [85.029198, 206.0], [96.554901, 109.0], [96.824097, 100.0], [97.029099, 203.0], [98.787498, 107.0], [99.044899, 124.0], [109.065804, 137.0], [115.040398, 284.0], [125.060699, 276.0], [127.039902, 141.0], [142.7686, 101.0], [151.113007, 269.0], [153.091995, 105.0], [158.010101, 121.0], [177.093094, 215.0], [195.102997, 476.0], [205.004898, 101.0], [205.247696, 102.0], [211.163498, 100.0], [213.1129, 328.0], [239.092804, 139.0], [257.102692, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385759-01!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 508.1964 Da; putative annotation: N/A; putative formula: C29H29N6O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1015.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085108:zzx14025:scan:876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351715", "EXTRACTSCAN": "30176", "SCANS": "30176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0907000000-a7fb5e81eb939cc6b527"}, "peaks": [[71.012901, 55.0], [85.028397, 13.0], [89.023598, 52.0], [91.6577, 11.0], [101.023598, 30.0], [113.023499, 21.0], [117.033897, 168.0], [119.034302, 15.0], [119.049599, 29.0], [121.028801, 168.0], [123.044502, 68.0], [133.029007, 32.0], [134.036499, 23.0], [137.096207, 13.0], [145.0289, 459.0], [151.076096, 26.0], [162.031799, 201.0], [163.039703, 19.0], [283.134003, 10.0], [327.124298, 999.0], [507.188812, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 445.2921 Da; putative annotation: N/A; putative formula: C29H39N3O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060135:scan:3368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351716", "EXTRACTSCAN": "30177", "SCANS": "30177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0001190000-27785cab4b8e2a8b7cd3"}, "peaks": [[156.996506, 67.0], [193.740204, 70.0], [197.970993, 89.0], [198.638, 121.0], [202.351105, 89.0], [224.929504, 75.0], [261.813385, 80.0], [291.975311, 88.0], [307.856995, 77.0], [309.495087, 72.0], [316.876404, 77.0], [326.125305, 78.0], [342.802002, 78.0], [358.144409, 76.0], [383.186005, 80.0], [428.180695, 63.0], [462.288788, 76.0], [482.419312, 90.0], [482.698914, 74.0], [493.355103, 159.0], [518.909729, 92.0], [525.46698, 90.0], [525.745605, 112.0], [525.851929, 128.0], [525.889587, 93.0], [525.927917, 242.0], [526.005188, 302.0], [526.040771, 469.0], [526.131714, 423.0], [526.348389, 94.0], [526.416016, 89.0], [551.358521, 199.0], [591.051086, 123.0], [593.367371, 999.0], [594.3703, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 512.1753 Da; putative annotation: N/A; putative formula: C31H29O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF9_NEG:scan:4881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351717", "EXTRACTSCAN": "30178", "SCANS": "30178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2492000000-c9c67081c9fa1e1fb9f8"}, "peaks": [[59.178699, 24.0], [66.980904, 25.0], [68.855003, 25.0], [71.0131, 49.0], [74.850403, 26.0], [85.028702, 49.0], [88.460602, 28.0], [89.023804, 130.0], [101.023804, 198.0], [103.039299, 41.0], [113.023499, 41.0], [119.033997, 53.0], [143.0336, 75.0], [145.049698, 31.0], [157.1008, 28.0], [163.060196, 123.0], [205.070602, 999.0], [230.777802, 27.0], [247.080597, 147.0], [286.647186, 35.0], [289.632202, 28.0], [307.102692, 42.0], [309.757294, 31.0], [325.112213, 300.0], [346.951508, 33.0], [484.325989, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 106.0419 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_27a_NEG:scan:1150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351718", "EXTRACTSCAN": "30179", "SCANS": "30179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ka9-9770000000-ec2d042c8a9b34144741"}, "peaks": [[57.033501, 999.0], [59.012798, 153.0], [72.992104, 123.0], [73.028397, 130.0], [79.956398, 131.0], [80.964104, 126.0], [83.012703, 85.0], [83.049301, 91.0], [85.028397, 65.0], [87.007797, 975.0], [93.0336, 430.0], [95.049103, 73.0], [96.959198, 98.0], [97.064796, 82.0], [101.023598, 63.0], [107.049599, 90.0], [109.065002, 72.0], [111.044296, 84.0], [121.065002, 102.0], [123.044502, 132.0], [123.080597, 76.0], [125.0597, 84.0], [131.048996, 83.0], [133.101303, 124.0], [135.080994, 118.0], [137.059799, 81.0], [139.075195, 87.0], [149.059906, 111.0], [149.095901, 93.0], [151.075607, 131.0], [151.112, 339.0], [163.075195, 97.0], [165.091507, 63.0], [167.1073, 85.0], [177.091599, 276.0], [177.127899, 153.0], [195.102203, 392.0], [195.1362, 105.0], [203.034393, 459.0], [221.0811, 99.0], [221.118698, 187.0], [239.036102, 116.0], [239.092499, 321.0], [239.128601, 270.0], [265.109406, 73.0], [282.98819, 98.0], [283.029297, 164.0], [283.082092, 460.0], [283.119293, 710.0], [283.154388, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 110.0368 Da; putative annotation: N/A; putative formula: C6H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:1775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351719", "EXTRACTSCAN": "30180", "SCANS": "30180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-8940000000-04375404b5344958ead2"}, "peaks": [[55.159698, 72.0], [55.897999, 73.0], [56.868099, 76.0], [57.033401, 123.0], [59.0126, 658.0], [69.032997, 117.0], [69.984802, 307.0], [71.012604, 177.0], [73.027901, 130.0], [74.9897, 186.0], [81.033501, 199.0], [83.049004, 253.0], [85.028198, 157.0], [87.007599, 82.0], [91.038399, 86.0], [97.028503, 111.0], [99.007103, 106.0], [99.043999, 128.0], [101.023399, 113.0], [107.048698, 138.0], [109.028099, 82.0], [109.0644, 285.0], [111.007301, 362.0], [111.043602, 119.0], [113.023697, 103.0], [114.9095, 85.0], [115.038696, 88.0], [123.043999, 91.0], [125.059799, 106.0], [127.038902, 183.0], [136.990005, 163.0], [137.059601, 237.0], [139.038803, 125.0], [145.050003, 93.0], [153.054596, 239.0], [155.070007, 116.0], [171.029297, 113.0], [181.0495, 73.0], [185.081207, 111.0], [198.522202, 96.0], [199.060593, 293.0], [203.055206, 83.0], [211.098801, 121.0], [267.363098, 67.0], [273.065491, 77.0], [273.097992, 239.0], [291.078888, 97.0], [291.110107, 999.0], [291.142609, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 43.9218 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "132.946000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351720", "EXTRACTSCAN": "30181", "SCANS": "30181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9700000000-2656dae2fc1a8a86d144"}, "peaks": [[50.413898, 28.0], [55.346199, 24.0], [55.614601, 26.0], [59.013401, 27.0], [71.013603, 164.0], [72.017097, 125.0], [72.992996, 54.0], [88.040199, 330.0], [89.0373, 106.0], [89.043503, 999.0], [96.969398, 102.0], [105.701797, 29.0], [115.022697, 34.0], [116.006897, 390.0], [132.867798, 547.0], [132.900101, 111.0], [133.033707, 589.0], [133.050201, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 14.0151 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_16b_NEG:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351721", "EXTRACTSCAN": "30182", "SCANS": "30182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-4900000000-2ec66af4bb864e93cf41"}, "peaks": [[52.7579, 36.0], [53.430801, 31.0], [57.033501, 74.0], [59.012699, 77.0], [67.018204, 38.0], [69.033501, 86.0], [69.142303, 34.0], [71.012703, 99.0], [73.028503, 193.0], [78.917801, 115.0], [80.915802, 151.0], [82.0019, 34.0], [83.012703, 41.0], [85.028503, 367.0], [87.002197, 55.0], [87.007797, 863.0], [87.150299, 42.0], [97.028397, 118.0], [101.0233, 73.0], [109.0905, 33.0], [110.895203, 150.0], [111.007797, 311.0], [113.0233, 45.0], [116.675301, 36.0], [119.0494, 49.0], [129.018295, 166.0], [133.065308, 43.0], [135.424698, 33.0], [141.018997, 60.0], [146.957901, 155.0], [147.029602, 32.0], [147.044296, 102.0], [147.080505, 100.0], [148.578506, 33.0], [154.905304, 738.0], [159.029007, 57.0], [180.457596, 37.0], [190.818497, 164.0], [190.851898, 999.0], [190.883804, 78.0], [190.965195, 48.0], [191.034897, 111.0], [191.055298, 766.0], [191.070908, 44.0], [191.107605, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LSTa (delta mass: 549.5453 Da; putative annotation: N/A; putative formula: C32H67N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1546.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-GM_n:scan:4079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351722", "EXTRACTSCAN": "30183", "SCANS": "30183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6391000000-a19787b88ff4a1ae64a5"}, "peaks": [[84.310204, 71.0], [87.007896, 622.0], [88.117104, 74.0], [89.023201, 68.0], [113.023499, 117.0], [119.034599, 64.0], [142.0504, 94.0], [154.050903, 152.0], [236.613205, 72.0], [280.448212, 65.0], [290.088013, 999.0], [298.317413, 74.0], [305.048096, 232.0], [566.548706, 91.0], [617.642517, 74.0], [743.40387, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 574.3363 Da; putative annotation: N/A; putative formula: C30H54O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_C9_487:scan:1283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351723", "EXTRACTSCAN": "30184", "SCANS": "30184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9611000000-3c69823a1a31614388a9"}, "peaks": [[59.0131, 999.0], [61.028801, 355.0], [63.167702, 20.0], [69.033997, 66.0], [71.0131, 76.0], [73.0289, 85.0], [81.033997, 29.0], [84.704201, 23.0], [85.029099, 37.0], [91.889801, 36.0], [92.308701, 24.0], [97.029099, 154.0], [98.281898, 26.0], [105.055603, 623.0], [109.029503, 304.0], [114.032303, 83.0], [127.040199, 123.0], [145.050201, 115.0], [149.082108, 108.0], [170.294495, 23.0], [193.107605, 116.0], [237.134705, 170.0], [238.130905, 25.0], [281.1604, 131.0], [291.145508, 29.0], [321.15509, 56.0], [325.187286, 103.0], [365.182098, 80.0], [379.198914, 43.0], [409.207611, 66.0], [453.233398, 51.0], [717.390686, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 588.1927 Da; putative annotation: N/A; putative formula: C34H29N4O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098399_n:scan:146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351724", "EXTRACTSCAN": "30185", "SCANS": "30185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9220000000-11034ee6246649d48a40"}, "peaks": [[54.841999, 60.0], [59.012299, 137.0], [67.748802, 59.0], [71.012398, 340.0], [71.1716, 58.0], [87.007103, 72.0], [89.023102, 156.0], [96.952904, 101.0], [96.958702, 999.0], [96.968002, 82.0], [113.023003, 258.0], [131.033203, 119.0], [138.243103, 71.0], [151.059799, 119.0], [164.251099, 75.0], [216.908798, 166.0], [232.874603, 159.0], [236.5233, 66.0], [245.065903, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 80.038 Da; putative annotation: N/A; putative formula: C4H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096945_n:scan:2868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351725", "EXTRACTSCAN": "30186", "SCANS": "30186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2891000000-c4f39bf8e95d4abccde8"}, "peaks": [[54.451302, 51.0], [65.0131, 125.0], [66.008202, 179.0], [66.782402, 53.0], [68.347298, 54.0], [87.105103, 55.0], [89.338097, 58.0], [106.039597, 999.0], [107.035301, 102.0], [120.054901, 80.0], [121.051102, 105.0], [130.040298, 73.0], [131.034897, 89.0], [144.055496, 62.0], [145.051193, 83.0], [154.991699, 78.0], [159.066498, 124.0], [161.540497, 58.0], [171.066406, 109.0], [196.062103, 72.0], [198.078598, 119.0], [209.085297, 84.0], [210.078705, 102.0], [212.093201, 71.0], [213.088898, 163.0], [216.989105, 135.0], [225.090302, 92.0], [236.094193, 209.0], [239.106506, 104.0], [244.983994, 262.0], [251.104797, 67.0], [263.105011, 150.0], [264.990204, 202.0], [265.108002, 78.0], [278.090302, 65.0], [278.116486, 364.0], [290.153107, 65.0], [304.983307, 114.0], [305.128693, 263.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 314.3353 Da; putative annotation: N/A; putative formula: C24H42O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D20_NEG:scan:414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351726", "EXTRACTSCAN": "30187", "SCANS": "30187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-4911800000-635bd18176f3105a18da"}, "peaks": [[65.101898, 25.0], [71.013199, 54.0], [72.992401, 41.0], [75.008003, 98.0], [75.755798, 23.0], [78.958298, 36.0], [85.0289, 308.0], [86.031998, 83.0], [86.034599, 24.0], [87.008003, 42.0], [95.013199, 117.0], [96.016502, 29.0], [99.007896, 28.0], [101.023804, 29.0], [102.906898, 25.0], [103.002602, 38.0], [113.023697, 688.0], [114.0271, 174.0], [127.196999, 23.0], [129.018204, 34.0], [131.033905, 33.0], [133.013596, 26.0], [142.191895, 26.0], [147.976105, 23.0], [152.994598, 60.0], [175.024094, 126.0], [176.026901, 76.0], [177.039597, 149.0], [178.042603, 47.0], [193.034103, 96.0], [195.050003, 249.0], [196.053207, 67.0], [196.992493, 23.0], [266.014801, 46.0], [267.015991, 72.0], [268.009888, 53.0], [269.013397, 78.0], [292.996185, 32.0], [311.137695, 31.0], [313.002411, 29.0], [313.272888, 41.0], [319.263214, 128.0], [427.355286, 49.0], [429.299408, 250.0], [445.334198, 31.0], [445.367493, 122.0], [471.345215, 70.0], [489.055603, 152.0], [489.30249, 184.0], [489.355194, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(Methoxycarbonyl)but-3-enoic acid (delta mass: 29.9722 Da; putative annotation: N/A; putative formula: H-2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:2776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351727", "EXTRACTSCAN": "30188", "SCANS": "30188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g1-7900000000-dc75d7188638f6887278"}, "peaks": [[72.993301, 22.0], [73.029701, 14.0], [83.014297, 16.0], [83.050903, 18.0], [85.029999, 887.0], [85.066498, 15.0], [86.033401, 27.0], [99.009903, 30.0], [99.045998, 999.0], [100.0494, 19.0], [101.025299, 48.0], [104.996803, 17.0], [111.010002, 710.0], [111.046402, 343.0], [111.082703, 43.0], [112.013397, 17.0], [125.025002, 166.0], [127.076897, 16.0], [129.019897, 139.0], [129.056305, 385.0], [129.092697, 40.0], [130.087402, 30.0], [131.090897, 17.0], [132.990601, 13.0], [152.995605, 13.0], [154.997894, 94.0], [155.034195, 20.0], [173.007401, 61.0], [173.043503, 256.0], [173.079605, 91.0], [173.116806, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULONIC ACID (delta mass: 568.5076 Da; putative annotation: N/A; putative formula: C36H72S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "763.559000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351728", "EXTRACTSCAN": "30189", "SCANS": "30189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9210000300-9613473e7fcdb3b89d32"}, "peaks": [[57.033501, 159.0], [59.012798, 345.0], [68.994499, 90.0], [71.012802, 999.0], [73.028503, 454.0], [74.787697, 87.0], [75.974503, 94.0], [83.012901, 175.0], [85.028503, 544.0], [87.198402, 75.0], [89.023201, 221.0], [99.007202, 152.0], [101.023102, 238.0], [111.007698, 166.0], [112.984497, 161.0], [113.023804, 89.0], [131.034103, 156.0], [177.683701, 91.0], [217.477905, 422.0], [217.503693, 130.0], [232.983002, 86.0], [247.098999, 88.0], [303.290314, 165.0], [308.152496, 90.0], [442.00589, 88.0], [585.509521, 120.0], [717.553589, 697.0], [718.554016, 426.0], [719.556519, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 99.0689 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:6965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351729", "EXTRACTSCAN": "30190", "SCANS": "30190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0920000000-57783cbce7e6612655ca"}, "peaks": [[77.041801, 16.0], [87.183098, 11.0], [129.037201, 21.0], [132.025101, 14.0], [133.031998, 244.0], [134.037796, 999.0], [134.061905, 44.0], [135.042801, 505.0], [136.048004, 53.0], [146.037399, 15.0], [147.0448, 228.0], [148.053101, 423.0], [149.059692, 82.0], [149.074097, 15.0], [151.080597, 30.0], [159.026093, 23.0], [159.046707, 38.0], [160.021805, 15.0], [160.0448, 77.0], [161.026703, 112.0], [161.061493, 135.0], [162.033493, 50.0], [162.056503, 162.0], [175.026505, 196.0], [175.046906, 48.0], [176.034897, 257.0], [177.041199, 48.0], [190.0504, 296.0], [200.073105, 77.0], [201.072098, 43.0], [204.065994, 362.0], [205.0681, 57.0], [244.063599, 71.0], [261.088287, 357.0], [262.094299, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 100.0427 Da; putative annotation: N/A; putative formula: C7H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351730", "EXTRACTSCAN": "30191", "SCANS": "30191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-9370000000-dddbc6082074187b2148"}, "peaks": [[51.1968, 61.0], [51.3176, 50.0], [54.650902, 51.0], [57.033501, 109.0], [59.012901, 439.0], [71.012802, 132.0], [72.992104, 136.0], [73.028503, 305.0], [75.007797, 111.0], [79.053497, 60.0], [80.963997, 64.0], [83.012703, 58.0], [83.049103, 90.0], [85.028603, 153.0], [86.023903, 105.0], [87.007797, 92.0], [87.044098, 192.0], [89.023102, 67.0], [95.049301, 134.0], [96.044403, 84.0], [97.028397, 126.0], [99.044098, 175.0], [101.023499, 141.0], [108.743301, 47.0], [111.0439, 74.0], [113.023598, 86.0], [113.059502, 59.0], [115.038902, 101.0], [119.955299, 63.0], [122.059402, 59.0], [124.039001, 68.0], [129.019501, 68.0], [143.033798, 69.0], [145.049896, 137.0], [163.060898, 68.0], [173.026901, 69.0], [190.087601, 70.0], [204.103699, 71.0], [205.099106, 87.0], [206.082108, 79.0], [206.118301, 79.0], [221.155197, 64.0], [225.664795, 87.0], [231.114502, 123.0], [249.087097, 107.0], [249.124405, 236.0], [275.106506, 107.0], [293.078094, 128.0], [293.117889, 999.0], [293.159302, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 80.0628 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351731", "EXTRACTSCAN": "30192", "SCANS": "30192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6790000000-608ed25345cd8084127f"}, "peaks": [[59.012901, 362.0], [62.8354, 84.0], [71.012901, 204.0], [72.992104, 313.0], [73.028702, 238.0], [83.049301, 140.0], [85.028603, 271.0], [87.007797, 221.0], [87.044403, 89.0], [93.034401, 93.0], [95.049301, 120.0], [97.028397, 126.0], [97.065002, 143.0], [99.044197, 98.0], [101.023804, 187.0], [107.049202, 102.0], [107.920303, 90.0], [109.0653, 177.0], [111.0438, 211.0], [113.023903, 135.0], [115.0392, 165.0], [123.044502, 138.0], [123.080704, 116.0], [125.0597, 183.0], [137.059799, 91.0], [141.054306, 125.0], [149.096207, 112.0], [151.075195, 109.0], [167.070908, 168.0], [169.062393, 107.0], [173.045807, 174.0], [188.695602, 94.0], [193.085693, 107.0], [205.071198, 630.0], [211.060501, 126.0], [211.099396, 126.0], [220.619598, 226.0], [220.645401, 313.0], [229.1064, 140.0], [255.0858, 180.0], [273.064392, 169.0], [273.098389, 999.0], [273.133209, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 99.2204 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081892:OMICS_EHUH002_Mock_48hr_2_lipid_019__NEG_24Oct16_Lola-WCSH8005:scan:1004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351732", "EXTRACTSCAN": "30193", "SCANS": "30193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0490000000-d4790e125f78ca0d31b6"}, "peaks": [[73.136002, 113.0], [101.2733, 74.0], [113.117798, 64.0], [123.198303, 38.0], [130.167404, 38.0], [137.228195, 56.0], [141.0569, 63.0], [151.3246, 79.0], [157.033707, 55.0], [165.095703, 104.0], [167.216507, 88.0], [169.061996, 85.0], [170.026398, 95.0], [171.196396, 106.0], [181.201904, 41.0], [187.050903, 67.0], [195.146301, 25.0], [207.241501, 154.0], [209.169006, 224.0], [209.892899, 54.0], [211.149399, 54.0], [223.336807, 58.0], [224.253799, 47.0], [225.256607, 999.0], [227.200607, 230.0], [241.238693, 161.0], [251.2621, 327.0], [253.105698, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 565.5068 Da; putative annotation: N/A; putative formula: C35H67NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "744.563000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SPC-WM_n:scan:4654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351733", "EXTRACTSCAN": "30194", "SCANS": "30194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-4790000000-43b964c9d0274b865936"}, "peaks": [[78.958199, 95.0], [83.012604, 51.0], [85.028503, 60.0], [87.008003, 64.0], [89.023697, 999.0], [101.023598, 901.0], [102.120598, 34.0], [113.023697, 411.0], [119.033997, 287.0], [131.034195, 80.0], [143.034393, 132.0], [161.044693, 128.0], [168.042007, 75.0], [179.056, 59.0], [253.217697, 120.0], [254.220505, 86.0], [255.234406, 293.0], [256.235596, 183.0], [257.23941, 74.0], [264.77121, 39.0], [279.2323, 356.0], [280.236115, 414.0], [280.26651, 80.0], [281.24649, 484.0], [282.251312, 200.0], [283.257111, 72.0], [305.022308, 76.0], [305.064392, 74.0], [375.22879, 105.0], [536.504028, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 541.4714 Da; putative annotation: N/A; putative formula: C33H59N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.496000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep2:scan:3460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351734", "EXTRACTSCAN": "30195", "SCANS": "30195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8501010900-ed8305eb75e585a7c8f5"}, "peaks": [[50.142399, 13.0], [52.745399, 12.0], [53.944698, 12.0], [54.135399, 12.0], [57.0336, 16.0], [59.012901, 62.0], [62.344601, 13.0], [71.013, 203.0], [72.992203, 36.0], [73.977501, 13.0], [74.643402, 16.0], [74.777901, 14.0], [75.007797, 48.0], [79.610001, 37.0], [85.028702, 222.0], [86.494301, 15.0], [86.799797, 15.0], [87.008003, 88.0], [89.023598, 70.0], [93.243698, 14.0], [95.012901, 21.0], [99.007896, 34.0], [101.265297, 13.0], [103.0028, 15.0], [108.045998, 12.0], [113.019302, 21.0], [113.023697, 372.0], [113.6539, 13.0], [115.071999, 14.0], [117.0186, 18.0], [127.891899, 13.0], [131.034302, 25.0], [137.141907, 14.0], [157.013306, 18.0], [175.024307, 28.0], [197.117706, 18.0], [250.305801, 14.0], [255.232605, 31.0], [296.259186, 29.0], [303.357697, 113.0], [303.378815, 34.0], [522.45282, 45.0], [536.907227, 15.0], [540.463074, 62.0], [716.436279, 30.0], [716.495728, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 733.4423 Da; putative annotation: N/A; putative formula: C42H63N5O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "882.488000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:1006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351735", "EXTRACTSCAN": "30196", "SCANS": "30196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7510001190-5ad55932a980ad2cb67c"}, "peaks": [[68.4123, 183.0], [71.012604, 440.0], [72.991699, 145.0], [85.028198, 80.0], [89.023201, 407.0], [101.023102, 223.0], [103.311699, 57.0], [113.0233, 142.0], [122.209602, 57.0], [131.034103, 115.0], [143.034195, 63.0], [145.013702, 67.0], [149.044098, 61.0], [163.058899, 59.0], [193.200302, 65.0], [198.084793, 75.0], [205.071396, 85.0], [217.072296, 88.0], [450.939087, 54.0], [572.577881, 59.0], [690.422119, 215.0], [703.159424, 56.0], [707.600586, 60.0], [735.044189, 59.0], [836.481995, 999.0], [882.485779, 518.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 308.2348 Da; putative annotation: N/A; putative formula: C19H32O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:12665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351736", "EXTRACTSCAN": "30197", "SCANS": "30197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6891000000-ff2b6e13e17a08038f3a"}, "peaks": [[54.397202, 41.0], [56.313702, 42.0], [59.013, 75.0], [59.476799, 40.0], [60.0755, 41.0], [62.387001, 57.0], [64.966698, 47.0], [71.013199, 272.0], [75.0075, 45.0], [77.512604, 41.0], [78.170403, 41.0], [79.875397, 47.0], [80.444099, 43.0], [85.0289, 103.0], [89.023804, 100.0], [91.914299, 69.0], [101.024101, 148.0], [113.0242, 315.0], [113.097099, 160.0], [116.136902, 43.0], [121.3619, 50.0], [125.0242, 59.0], [125.096901, 51.0], [126.258904, 59.0], [131.034302, 59.0], [135.657196, 46.0], [139.113403, 46.0], [142.046402, 43.0], [145.014404, 53.0], [169.014206, 101.0], [187.096603, 53.0], [193.919495, 62.0], [195.139404, 50.0], [198.226898, 48.0], [202.763107, 53.0], [226.620499, 52.0], [293.211792, 999.0], [294.215607, 257.0], [295.227692, 152.0], [306.148102, 50.0], [307.228699, 96.0], [335.222687, 187.0], [501.319702, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 114.0865 Da; putative annotation: N/A; putative formula: C7H14O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_2:scan:1214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351737", "EXTRACTSCAN": "30198", "SCANS": "30198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-0953100000-4e2c879a595e7635f59d"}, "peaks": [[149.093399, 360.0], [168.064499, 339.0], [189.092407, 999.0], [190.098907, 280.0], [207.102707, 410.0], [207.1073, 304.0], [217.162506, 365.0], [277.114105, 50.0], [289.321014, 50.0], [315.200806, 204.0], [330.928192, 150.0], [333.204193, 419.0], [409.229889, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 54.9794 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF29_NEG:scan:6867", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351738", "EXTRACTSCAN": "30199", "SCANS": "30199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-5900000000-3ae142d83d050bdb3f39"}, "peaks": [[50.078098, 40.0], [51.828999, 43.0], [62.6357, 50.0], [71.013199, 84.0], [73.0289, 695.0], [83.013, 51.0], [85.028702, 70.0], [94.068497, 44.0], [101.023598, 115.0], [120.678398, 44.0], [131.034103, 69.0], [133.049698, 103.0], [135.6129, 43.0], [148.086304, 53.0], [161.037292, 54.0], [161.044601, 999.0], [162.233795, 47.0], [173.472305, 81.0], [197.390503, 42.0], [197.692001, 41.0], [201.804001, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1':4',1''-Terphenyl]-3,4'',5-triol (delta mass: 104.0321 Da; putative annotation: N/A; putative formula: C4H10O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:352", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351739", "EXTRACTSCAN": "30200", "SCANS": "30200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-fb2fed25a8ce0c86b30d"}, "peaks": [[81.033096, 20.0], [83.048897, 21.0], [85.028099, 70.0], [93.033203, 63.0], [105.033203, 15.0], [107.048798, 34.0], [109.028297, 13.0], [111.0439, 11.0], [121.028198, 128.0], [123.043701, 12.0], [127.038803, 44.0], [133.028305, 73.0], [134.036194, 378.0], [135.044098, 20.0], [137.023697, 23.0], [149.023193, 16.0], [149.059799, 78.0], [151.038803, 24.0], [155.033905, 37.0], [160.015305, 35.0], [161.024002, 13.0], [173.044495, 12.0], [175.039398, 68.0], [177.018707, 44.0], [178.026306, 73.0], [179.034195, 356.0], [192.042404, 25.0], [193.050003, 999.0], [207.065903, 121.0], [349.092407, 21.0], [366.09671, 12.0], [381.119293, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-L-asparagine (delta mass: 8.9981 Da; putative annotation: N/A; putative formula: C13H18N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "154.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_93_T10_NEG:scan:4155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351740", "EXTRACTSCAN": "30201", "SCANS": "30201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-220fc5826acae2baf767"}, "peaks": [[55.029202, 50.0], [72.043297, 135.0], [72.0439, 430.0], [72.044502, 753.0], [72.045097, 999.0], [72.0457, 792.0], [72.046204, 464.0], [72.046799, 155.0], [81.044998, 52.0], [81.0457, 61.0], [81.046402, 51.0], [83.0243, 66.0], [83.025002, 74.0], [83.025703, 59.0], [85.039001, 174.0], [85.039703, 324.0], [85.040398, 452.0], [85.041199, 375.0], [85.041901, 222.0], [85.042702, 79.0], [93.043297, 67.0], [93.044197, 150.0], [93.044998, 240.0], [93.045898, 256.0], [93.0467, 170.0], [93.0476, 82.0], [109.0382, 50.0], [109.039299, 136.0], [109.040398, 214.0], [109.041496, 211.0], [109.042503, 129.0], [109.043602, 52.0], [120.873596, 53.0], [120.874901, 50.0], [127.049301, 72.0], [127.050697, 98.0], [127.052002, 93.0], [127.053398, 62.0], [137.033905, 50.0], [137.0354, 67.0], [137.036896, 61.0], [154.012695, 72.0], [154.014496, 84.0], [154.016403, 69.0], [154.058105, 85.0], [154.059906, 183.0], [154.061707, 278.0], [154.063507, 255.0], [154.065308, 154.0], [154.067093, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 530.3093 Da; putative annotation: N/A; putative formula: C32H44N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_E3_13:scan:1185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351741", "EXTRACTSCAN": "30202", "SCANS": "30202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9710000000-201c04ebe800ce4117c0"}, "peaks": [[56.273399, 19.0], [58.005199, 28.0], [59.009899, 18.0], [59.012901, 999.0], [61.028599, 450.0], [62.042801, 18.0], [63.3018, 16.0], [65.038902, 17.0], [66.517998, 20.0], [69.033798, 90.0], [70.190102, 20.0], [71.013, 139.0], [73.028801, 108.0], [81.033997, 57.0], [85.028999, 39.0], [97.029099, 203.0], [102.3106, 20.0], [105.055397, 635.0], [105.0625, 27.0], [108.021202, 22.0], [109.029297, 389.0], [114.032097, 118.0], [115.039803, 51.0], [126.032097, 41.0], [127.039803, 114.0], [145.050797, 104.0], [149.081894, 114.0], [189.039398, 32.0], [193.108093, 122.0], [237.133499, 167.0], [247.859802, 23.0], [277.129791, 29.0], [281.160706, 97.0], [291.144409, 50.0], [321.155212, 50.0], [325.188385, 44.0], [335.170502, 31.0], [365.181702, 116.0], [409.208008, 61.0], [453.233612, 48.0], [458.991486, 26.0], [541.284729, 38.0], [673.361511, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 52.0375 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A7_571:scan:1224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351742", "EXTRACTSCAN": "30203", "SCANS": "30203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9706000000-c65864b503eb824ac5c4"}, "peaks": [[51.431801, 40.0], [53.498402, 44.0], [56.3074, 35.0], [57.033798, 80.0], [57.632, 41.0], [59.0131, 504.0], [69.034103, 54.0], [71.0131, 76.0], [73.028801, 276.0], [75.008499, 49.0], [83.049698, 107.0], [84.5084, 47.0], [85.028702, 68.0], [86.781898, 43.0], [89.024696, 59.0], [95.050003, 71.0], [101.061096, 51.0], [113.060799, 118.0], [121.807602, 56.0], [125.060997, 56.0], [131.071304, 77.0], [145.087204, 322.0], [173.081497, 104.0], [175.097702, 110.0], [191.0923, 368.0], [209.505402, 41.0], [217.096298, 43.0], [233.139999, 86.0], [349.18631, 999.0], [389.219299, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 43.9468 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B1:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351743", "EXTRACTSCAN": "30204", "SCANS": "30204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kfw-4900000000-c102dd0ddc011e2b745e"}, "peaks": [[57.034901, 100.0], [59.014099, 801.0], [59.017502, 74.0], [71.014099, 360.0], [72.993401, 452.0], [73.029701, 301.0], [75.009003, 56.0], [79.957603, 103.0], [85.029602, 284.0], [89.024696, 319.0], [91.040199, 284.0], [95.014503, 44.0], [99.009697, 47.0], [101.024803, 300.0], [102.933899, 316.0], [103.003998, 448.0], [104.910103, 41.0], [113.025002, 407.0], [113.236099, 41.0], [121.0662, 47.0], [130.940796, 112.0], [130.991806, 96.0], [131.035797, 163.0], [133.014801, 96.0], [146.923904, 44.0], [146.986496, 999.0], [148.900208, 73.0], [148.985504, 177.0], [149.002396, 487.0], [149.060806, 75.0], [150.3918, 45.0], [164.8965, 102.0], [174.981796, 187.0], [175.026001, 78.0], [192.993393, 267.0], [193.013107, 134.0], [193.035004, 230.0], [193.072495, 886.0], [193.105103, 68.0], [193.122406, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 26.9545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.016000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000poole_4_01_14268:scan:2060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351744", "EXTRACTSCAN": "30205", "SCANS": "30205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5900000000-7bd7934fdb59bac84e00"}, "peaks": [[33.303398, 51.0], [40.0186, 112.0], [41.1908, 30.0], [41.999001, 133.0], [44.120201, 46.0], [59.014599, 298.0], [64.884598, 32.0], [64.939598, 48.0], [71.014603, 184.0], [71.039902, 25.0], [72.993301, 122.0], [74.0, 85.0], [79.9571, 207.0], [83.015099, 87.0], [85.029198, 151.0], [87.009003, 129.0], [88.5177, 32.0], [89.0252, 66.0], [99.924599, 64.0], [100.189201, 44.0], [100.944901, 27.0], [101.023903, 352.0], [101.441299, 34.0], [102.007698, 30.0], [102.6222, 32.0], [102.6931, 37.0], [105.034897, 90.0], [113.168602, 35.0], [123.046402, 64.0], [126.009499, 999.0], [126.032097, 64.0], [126.2808, 39.0], [126.364403, 41.0], [126.579903, 39.0], [127.013702, 161.0], [134.866806, 112.0], [134.977005, 74.0], [136.008804, 81.0], [136.625595, 46.0], [137.002197, 64.0], [141.894394, 48.0], [143.868805, 80.0], [151.0513, 81.0], [152.022507, 67.0], [153.019394, 133.0], [177.018295, 60.0], [177.043396, 80.0], [177.345795, 46.0], [177.931503, 25.0], [178.017502, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 140.0845 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_QC-NIST_L_093_NEG_10Oct16_Lola-WCSH8005:scan:198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351745", "EXTRACTSCAN": "30206", "SCANS": "30206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0490000000-2cdbc4f9f324709f0e87"}, "peaks": [[73.203796, 31.0], [87.147797, 57.0], [97.108803, 101.0], [99.068703, 36.0], [101.120102, 17.0], [111.183998, 37.0], [113.1446, 54.0], [115.1558, 37.0], [116.072601, 23.0], [117.1287, 23.0], [119.082603, 16.0], [127.154297, 30.0], [129.121307, 67.0], [131.039703, 22.0], [137.149597, 30.0], [139.052994, 45.0], [143.203705, 21.0], [145.048203, 49.0], [153.164398, 21.0], [155.114899, 47.0], [157.079803, 155.0], [159.140793, 49.0], [161.0737, 29.0], [169.186707, 49.0], [171.231598, 26.0], [173.164398, 27.0], [175.094193, 40.0], [183.190201, 30.0], [185.180298, 90.0], [187.199097, 51.0], [199.105896, 105.0], [201.113297, 135.0], [209.134995, 22.0], [213.031006, 39.0], [215.117599, 111.0], [217.202805, 51.0], [227.219101, 134.0], [229.121994, 439.0], [231.015396, 70.0], [241.249695, 17.0], [243.282501, 21.0], [245.136093, 284.0], [247.123001, 47.0], [251.253296, 15.0], [253.115097, 58.0], [255.231995, 57.0], [257.168488, 49.0], [259.126801, 73.0], [261.197388, 16.0], [271.121185, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 400.3121 Da; putative annotation: N/A; putative formula: C24H41N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.421000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:4605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351746", "EXTRACTSCAN": "30207", "SCANS": "30207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0909-9615000000-858a01f57f2a7704f745"}, "peaks": [[57.0336, 63.0], [59.012798, 505.0], [68.994698, 494.0], [70.020203, 50.0], [71.012703, 345.0], [72.992104, 120.0], [75.007698, 75.0], [80.789101, 50.0], [83.049004, 69.0], [85.028198, 102.0], [87.007698, 173.0], [89.023201, 212.0], [89.940002, 61.0], [97.064201, 56.0], [98.023697, 76.0], [99.007599, 113.0], [101.0233, 218.0], [104.752602, 61.0], [109.028297, 62.0], [112.984703, 999.0], [112.993202, 103.0], [113.023399, 110.0], [119.0336, 107.0], [133.373398, 63.0], [141.448105, 59.0], [144.508698, 66.0], [193.923401, 66.0], [218.574493, 255.0], [253.253601, 80.0], [283.228607, 63.0], [298.825592, 74.0], [303.290588, 77.0], [316.525391, 60.0], [323.097504, 120.0], [339.201111, 366.0], [340.202698, 152.0], [351.221008, 59.0], [381.338196, 486.0], [382.338715, 141.0], [698.447571, 244.0], [741.427795, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 83.0372 Da; putative annotation: N/A; putative formula: C4H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351747", "EXTRACTSCAN": "30208", "SCANS": "30208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fri-9421000000-7b34571606249a9d78f7"}, "peaks": [[58.028702, 238.0], [59.012901, 183.0], [67.929604, 84.0], [69.033699, 117.0], [71.012703, 139.0], [72.992104, 207.0], [73.028297, 121.0], [75.007797, 422.0], [78.950699, 91.0], [83.012703, 137.0], [85.028198, 130.0], [87.007698, 999.0], [96.958801, 157.0], [97.028297, 284.0], [98.059898, 91.0], [99.007797, 100.0], [100.039299, 91.0], [101.0233, 154.0], [108.0448, 129.0], [113.023399, 140.0], [115.002403, 199.0], [121.028603, 147.0], [125.023399, 153.0], [126.054703, 100.0], [129.018295, 155.0], [145.013901, 86.0], [150.054993, 102.0], [152.070099, 92.0], [154.050293, 107.0], [219.703094, 350.0], [219.729904, 175.0], [260.077698, 187.0], [276.110809, 128.0], [303.146393, 90.0], [306.1073, 80.0], [350.103912, 191.0], [350.151611, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 54.0465 Da; putative annotation: N/A; putative formula: C4H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E36_NEG:scan:1666", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351748", "EXTRACTSCAN": "30209", "SCANS": "30209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-7890000000-37e5f1d3ee192068a3ec"}, "peaks": [[57.033298, 75.0], [59.012501, 353.0], [69.033203, 124.0], [69.515099, 285.0], [71.012398, 87.0], [71.048798, 129.0], [72.9916, 83.0], [73.028198, 159.0], [79.956001, 75.0], [81.033203, 77.0], [83.012604, 50.0], [83.048798, 91.0], [85.064598, 164.0], [87.007301, 52.0], [87.0439, 110.0], [89.023102, 135.0], [95.048798, 85.0], [96.780998, 71.0], [97.028099, 102.0], [97.064697, 129.0], [99.043999, 52.0], [101.060402, 51.0], [107.048798, 93.0], [109.064102, 67.0], [111.043503, 78.0], [111.080002, 211.0], [113.022903, 88.0], [113.059601, 116.0], [115.0383, 107.0], [123.080299, 54.0], [125.0233, 62.0], [125.059303, 104.0], [129.054092, 107.0], [139.074997, 999.0], [153.090698, 52.0], [157.085403, 160.0], [165.053894, 58.0], [183.064606, 145.0], [183.101196, 95.0], [185.080597, 48.0], [201.075699, 196.0], [201.112, 106.0], [208.838593, 49.0], [227.055206, 198.0], [227.091705, 100.0], [244.976395, 49.0], [245.040802, 103.0], [245.065994, 990.0], [245.1026, 979.0], [245.139404, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 115.1145 Da; putative annotation: N/A; putative formula: C5H13N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351749", "EXTRACTSCAN": "30210", "SCANS": "30210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9730000000-7fd0aec264d180d71317"}, "peaks": [[59.018398, 586.0], [71.016502, 406.0], [71.021797, 84.0], [74.026199, 999.0], [85.065598, 31.0], [87.046898, 294.0], [89.027, 47.0], [89.035301, 31.0], [105.073799, 68.0], [113.023697, 70.0], [131.083496, 380.0], [133.1017, 306.0], [160.094193, 42.0], [173.1035, 87.0], [178.122299, 133.0], [188.110703, 91.0], [190.1129, 229.0], [190.132401, 343.0], [191.114105, 183.0], [206.112701, 190.0], [215.106506, 243.0], [225.055801, 99.0], [239.066193, 154.0], [266.071014, 162.0], [267.063812, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ac-Asp-Glu (delta mass: 115.0273 Da; putative annotation: N/A; putative formula: C4H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_SmokersUrine:scan:3754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351750", "EXTRACTSCAN": "30211", "SCANS": "30211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1950100000-e258db9dcdc1f3856760"}, "peaks": [[60.408798, 16.0], [60.709999, 18.0], [62.505699, 17.0], [64.579597, 18.0], [71.013901, 19.0], [75.572304, 15.0], [80.145401, 19.0], [86.296799, 19.0], [87.309303, 18.0], [96.008797, 171.0], [113.0242, 26.0], [114.019501, 43.0], [115.0037, 82.0], [124.040497, 46.0], [127.051201, 98.0], [128.035294, 999.0], [129.375793, 18.0], [132.030197, 84.0], [138.056, 45.0], [144.066193, 53.0], [146.045593, 134.0], [155.046295, 377.0], [156.030502, 85.0], [156.066101, 21.0], [173.056396, 224.0], [182.045303, 143.0], [199.072601, 85.0], [200.056198, 26.0], [204.052597, 26.0], [207.041794, 34.0], [225.052399, 62.0], [226.035706, 990.0], [226.058304, 39.0], [243.061798, 129.0], [244.046295, 49.0], [248.339706, 22.0], [253.044907, 27.0], [257.216187, 20.0], [271.058289, 53.0], [284.089691, 44.0], [285.0448, 22.0], [285.073792, 85.0], [305.0448, 30.0], [341.060913, 45.0], [371.664795, 27.0], [382.089691, 62.0], [400.007904, 20.0], [400.100311, 329.0], [418.110413, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 792.3006 Da; putative annotation: N/A; putative formula: C43H44N4O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_11RF4575_NEG:scan:919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351751", "EXTRACTSCAN": "30212", "SCANS": "30212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-2900010003-24bfb7d75b68484cf28e"}, "peaks": [[67.590202, 26.0], [67.594101, 83.0], [71.012497, 343.0], [72.991699, 41.0], [85.028, 44.0], [87.007301, 56.0], [89.023003, 475.0], [96.998802, 20.0], [101.023102, 309.0], [113.023102, 203.0], [119.033798, 218.0], [136.014999, 61.0], [143.033401, 56.0], [145.028397, 107.0], [150.031006, 68.0], [151.039001, 412.0], [161.023499, 45.0], [161.046005, 33.0], [161.059692, 82.0], [162.031296, 152.0], [164.046906, 20.0], [165.054794, 475.0], [177.040298, 33.0], [177.054703, 411.0], [179.055298, 172.0], [179.069702, 31.0], [180.041794, 24.0], [181.049896, 104.0], [195.065399, 410.0], [219.065308, 20.0], [329.101898, 22.0], [357.119598, 34.0], [387.143585, 35.0], [416.14859, 32.0], [417.156311, 128.0], [535.19342, 34.0], [564.199524, 48.0], [565.208313, 222.0], [577.206726, 79.0], [595.221375, 24.0], [612.223328, 31.0], [613.23053, 54.0], [619.910889, 22.0], [725.258911, 68.0], [773.277588, 125.0], [791.290588, 42.0], [809.300476, 32.0], [923.335876, 191.0], [953.347107, 52.0], [971.355896, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 633.3881 Da; putative annotation: N/A; putative formula: C35H55NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "812.444000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351752", "EXTRACTSCAN": "30213", "SCANS": "30213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-7300303090-85ad92b22c9ae616c0b9"}, "peaks": [[56.427601, 28.0], [58.722401, 26.0], [59.012501, 254.0], [64.872398, 23.0], [68.156898, 53.0], [68.160797, 74.0], [71.012497, 122.0], [73.028, 45.0], [80.754601, 21.0], [85.028, 65.0], [89.023003, 74.0], [101.023201, 169.0], [102.8797, 22.0], [103.038696, 58.0], [113.022903, 49.0], [161.044403, 64.0], [171.810501, 23.0], [211.592194, 25.0], [213.705597, 24.0], [444.312103, 339.0], [566.931519, 25.0], [588.353394, 74.0], [606.364685, 416.0], [752.425476, 79.0], [770.906494, 24.0], [812.444885, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2,4,6-Trihydroxyacetophenone\"\" (delta mass: 116.2292 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.264000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_OHSU080_L_125_NEG_19Mar17_Lola-WCSH7906:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351753", "EXTRACTSCAN": "30214", "SCANS": "30214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-0390000000-b15feeb1eadeda1d1ea4"}, "peaks": [[70.936897, 56.0], [81.008797, 63.0], [83.201302, 19.0], [87.1026, 34.0], [96.207603, 71.0], [97.104301, 15.0], [99.039299, 24.0], [101.168404, 23.0], [113.143898, 96.0], [121.258698, 16.0], [123.164299, 70.0], [126.1726, 15.0], [127.139999, 266.0], [137.312698, 36.0], [141.392197, 39.0], [145.039795, 30.0], [153.076797, 102.0], [155.145905, 43.0], [159.218307, 19.0], [162.852295, 41.0], [167.044098, 109.0], [177.239304, 34.0], [179.224106, 152.0], [181.071899, 27.0], [185.285004, 22.0], [195.272095, 35.0], [197.174805, 64.0], [198.351105, 42.0], [201.168594, 999.0], [207.136307, 73.0], [209.129196, 97.0], [211.255997, 24.0], [221.184601, 85.0], [223.2556, 71.0], [225.163605, 151.0], [225.867294, 14.0], [239.274399, 853.0], [241.2565, 111.0], [245.2108, 18.0], [247.156403, 40.0], [251.291397, 61.0], [255.253601, 62.0], [265.194214, 397.0], [267.072388, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Grevillic acid (delta mass: 314.0784 Da; putative annotation: N/A; putative formula: C9H18N2O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351754", "EXTRACTSCAN": "30215", "SCANS": "30215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0900000000-82641d47d43e737ea954"}, "peaks": [[107.048897, 12.0], [109.028198, 11.0], [133.028198, 13.0], [134.036896, 18.0], [135.0439, 999.0], [136.047195, 464.0], [137.049194, 127.0], [161.022903, 14.0], [179.033905, 70.0], [180.037506, 37.0], [181.039093, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 262.0848 Da; putative annotation: N/A; putative formula: C7H14N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351755", "EXTRACTSCAN": "30216", "SCANS": "30216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ca-9610200000-2e6b9478d62156408c91"}, "peaks": [[55.017899, 130.0], [57.033699, 151.0], [59.012901, 379.0], [60.6749, 113.0], [67.059097, 113.0], [71.012703, 215.0], [72.992104, 500.0], [73.028603, 356.0], [75.007896, 135.0], [81.033401, 168.0], [83.012901, 542.0], [83.049301, 99.0], [85.028702, 278.0], [87.007698, 377.0], [95.049698, 128.0], [97.028603, 258.0], [98.0242, 99.0], [99.007896, 301.0], [99.044601, 171.0], [101.023499, 233.0], [110.023903, 106.0], [111.043999, 135.0], [113.023499, 259.0], [115.0392, 226.0], [121.065498, 95.0], [123.044701, 171.0], [124.0392, 156.0], [125.023697, 151.0], [127.039398, 163.0], [135.080795, 135.0], [137.060196, 144.0], [139.039703, 116.0], [149.059402, 136.0], [153.055603, 136.0], [163.075806, 130.0], [165.165604, 113.0], [175.076599, 130.0], [179.070694, 115.0], [187.0746, 128.0], [189.091599, 197.0], [203.1073, 99.0], [215.106201, 101.0], [217.087708, 135.0], [222.078903, 121.0], [225.723602, 144.0], [261.079407, 132.0], [381.156708, 227.0], [393.121094, 122.0], [415.678986, 117.0], [425.149689, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 384.2521 Da; putative annotation: N/A; putative formula: C22H40OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N2_neg_2:scan:2069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351756", "EXTRACTSCAN": "30217", "SCANS": "30217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9782080000-a0434ea9978d74efc643"}, "peaks": [[57.033699, 31.0], [59.012901, 222.0], [62.5896, 44.0], [71.013, 139.0], [72.992203, 52.0], [73.028603, 72.0], [83.049202, 47.0], [85.028603, 81.0], [87.007896, 81.0], [87.044403, 25.0], [89.023201, 120.0], [95.049202, 34.0], [97.028603, 43.0], [97.064796, 25.0], [99.008003, 25.0], [99.044296, 42.0], [101.023499, 194.0], [107.049599, 30.0], [113.023201, 91.0], [113.060303, 35.0], [115.039597, 28.0], [116.928001, 48.0], [119.034599, 37.0], [121.064796, 30.0], [123.080803, 33.0], [125.023499, 32.0], [125.060303, 40.0], [137.059906, 35.0], [161.045395, 51.0], [165.055801, 29.0], [165.092499, 25.0], [177.093002, 28.0], [183.139099, 38.0], [185.117996, 33.0], [191.106903, 26.0], [211.133896, 471.0], [218.567596, 120.0], [221.117706, 39.0], [229.144897, 43.0], [239.130203, 64.0], [241.143295, 91.0], [253.093399, 46.0], [265.146393, 33.0], [291.197113, 114.0], [309.207306, 98.0], [327.219208, 145.0], [369.230988, 42.0], [545.294373, 25.0], [563.310181, 999.0], [563.411987, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 179.062 Da; putative annotation: N/A; putative formula: C6H13NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Sept_m17:scan:105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351757", "EXTRACTSCAN": "30218", "SCANS": "30218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g1-7900000000-cd875569eb19099f3f26"}, "peaks": [[59.008701, 336.0], [69.982697, 42.0], [71.0084, 264.0], [72.0037, 71.0], [72.988297, 46.0], [74.0196, 66.0], [75.004303, 40.0], [78.954803, 765.0], [79.953003, 148.0], [80.961502, 137.0], [85.026299, 40.0], [88.037697, 72.0], [89.021599, 474.0], [92.926399, 69.0], [94.923599, 40.0], [96.959, 43.0], [96.968697, 486.0], [101.023499, 153.0], [104.034401, 45.0], [105.018303, 61.0], [108.011597, 40.0], [110.9841, 63.0], [113.023697, 49.0], [113.034897, 62.0], [118.050201, 119.0], [119.034103, 110.0], [122.023903, 105.0], [124.0065, 999.0], [128.034607, 56.0], [130.061295, 57.0], [130.086594, 112.0], [131.034103, 38.0], [133.013504, 50.0], [135.030304, 234.0], [145.097595, 84.0], [146.045303, 71.0], [148.042999, 399.0], [149.045395, 121.0], [151.025406, 131.0], [160.961304, 86.0], [166.017105, 44.0], [167.020493, 138.0], [173.008499, 41.0], [181.964996, 61.0], [184.108398, 69.0], [192.989807, 44.0], [207.043793, 168.0], [216.134796, 71.0], [259.021912, 81.0], [327.090088, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 328.1117 Da; putative annotation: N/A; putative formula: C10H20N2O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "548.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:646", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351758", "EXTRACTSCAN": "30219", "SCANS": "30219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-4920000000-f7d2bea8c249c2020b08"}, "peaks": [[59.012798, 329.0], [61.023201, 83.0], [66.388901, 84.0], [75.884598, 92.0], [89.023102, 212.0], [96.959198, 129.0], [100.039101, 214.0], [101.023102, 241.0], [108.842201, 95.0], [119.033997, 999.0], [128.0345, 113.0], [142.050095, 97.0], [182.452499, 91.0], [195.938904, 91.0], [220.082901, 176.0], [224.5336, 181.0], [250.677994, 101.0], [530.303894, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 554.2733 Da; putative annotation: N/A; putative formula: C29H46O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "733.329000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200509_neg_1:scan:2237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351759", "EXTRACTSCAN": "30220", "SCANS": "30220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-3934500000-66df1b001f192b0dd2c2"}, "peaks": [[78.205002, 31.0], [85.028198, 42.0], [87.007301, 54.0], [89.022797, 438.0], [95.3311, 28.0], [96.958801, 38.0], [97.028198, 45.0], [99.007401, 38.0], [101.023003, 407.0], [111.0439, 80.0], [113.023102, 157.0], [119.033699, 174.0], [119.085197, 50.0], [121.100899, 43.0], [125.023003, 118.0], [131.033997, 31.0], [135.116592, 58.0], [143.033798, 87.0], [161.044205, 121.0], [161.132095, 90.0], [179.055206, 159.0], [181.586807, 26.0], [185.044098, 31.0], [188.3293, 29.0], [189.128204, 38.0], [192.962402, 26.0], [227.179001, 152.0], [235.082397, 187.0], [253.090805, 37.0], [263.077911, 29.0], [271.169891, 72.0], [277.092987, 26.0], [289.179993, 186.0], [305.088287, 38.0], [306.979492, 35.0], [312.77771, 27.0], [312.821899, 55.0], [312.855713, 33.0], [335.096191, 28.0], [368.67511, 28.0], [385.857788, 28.0], [397.087494, 45.0], [397.134888, 476.0], [415.145691, 999.0], [420.486908, 25.0], [573.347229, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 144.1744 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN12a:scan:7643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351760", "EXTRACTSCAN": "30221", "SCANS": "30221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkd-9323200000-bf71a3e6a371b9ee652b"}, "peaks": [[50.067001, 80.0], [51.299198, 112.0], [54.851898, 104.0], [55.690399, 86.0], [59.012199, 515.0], [62.648499, 102.0], [63.285198, 115.0], [71.012299, 239.0], [78.957298, 218.0], [85.027901, 245.0], [86.062599, 105.0], [89.022797, 227.0], [92.191704, 261.0], [96.958504, 899.0], [101.023003, 241.0], [111.007301, 156.0], [113.022499, 175.0], [117.373398, 115.0], [127.954498, 115.0], [129.230698, 110.0], [142.201904, 114.0], [151.566299, 108.0], [213.565796, 129.0], [225.428497, 142.0], [241.001694, 445.0], [259.012787, 146.0], [282.871307, 118.0], [323.134796, 999.0], [341.091187, 204.0], [385.084503, 152.0], [403.0896, 807.0], [403.180603, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 144.0551 Da; putative annotation: N/A; putative formula: C6H4N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109RM_SKWD-24-1-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run944:scan:3537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351761", "EXTRACTSCAN": "30222", "SCANS": "30222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-5920700000-b6eefe48c9a4450370c3"}, "peaks": [[54.697601, 53.0], [57.033901, 246.0], [57.5392, 43.0], [59.0131, 119.0], [71.013199, 64.0], [76.9823, 54.0], [77.240601, 46.0], [77.818497, 59.0], [99.045097, 161.0], [101.024399, 127.0], [123.008499, 121.0], [124.016403, 517.0], [125.024399, 108.0], [127.832397, 52.0], [139.039993, 257.0], [161.044693, 54.0], [194.022293, 130.0], [209.045197, 174.0], [283.082703, 112.0], [284.220612, 54.0], [409.173798, 84.0], [445.145813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 94.0786 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A9:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351762", "EXTRACTSCAN": "30223", "SCANS": "30223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9560000000-0611d94e15c1fd9f417e"}, "peaks": [[52.462502, 83.0], [57.033699, 133.0], [59.013199, 620.0], [66.781403, 84.0], [71.013397, 170.0], [72.992599, 131.0], [73.029198, 119.0], [83.050102, 163.0], [85.029297, 243.0], [87.044998, 114.0], [88.013702, 100.0], [91.917198, 94.0], [97.841103, 105.0], [99.045303, 138.0], [99.2407, 96.0], [104.937698, 98.0], [111.081802, 126.0], [113.061501, 111.0], [115.040497, 152.0], [129.056503, 239.0], [151.076904, 114.0], [164.384796, 111.0], [169.088394, 311.0], [181.124405, 161.0], [202.083298, 95.0], [225.114899, 279.0], [280.018311, 116.0], [287.117004, 253.0], [287.152008, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 70.1126 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079601:100324_neg_micropoll_19:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351763", "EXTRACTSCAN": "30224", "SCANS": "30224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0091000000-42d1f4ed867a176eb4ee"}, "peaks": [[175.015701, 30.0], [196.979004, 29.0], [199.948807, 17.0], [203.058502, 30.0], [206.003998, 38.0], [210.076202, 45.0], [214.030106, 20.0], [219.914001, 100.0], [227.965897, 14.0], [235.757507, 32.0], [237.953201, 72.0], [244.091904, 44.0], [246.087494, 999.0], [249.869507, 34.0], [254.114502, 51.0], [261.948792, 25.0], [263.191406, 15.0], [264.200989, 68.0], [265.923401, 61.0], [268.057587, 31.0], [268.95401, 23.0], [278.158386, 31.0], [280.157898, 50.0], [282.059113, 762.0], [283.098694, 46.0], [283.991913, 55.0], [289.877594, 17.0], [292.030487, 37.0], [293.964691, 17.0], [296.366791, 24.0], [297.125885, 17.0], [298.19339, 12.0], [303.955902, 30.0], [307.956909, 399.0], [309.037415, 19.0], [311.142212, 32.0], [326.10321, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Trifluoromethyl)-1H-indole (delta mass: 154.9696 Da; putative annotation: N/A; putative formula: C5H3NOP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083605:DWDA_n_7_4_1:scan:1531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351764", "EXTRACTSCAN": "30225", "SCANS": "30225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-3291000000-d5dd32145482614b475d"}, "peaks": [[50.893398, 113.0], [51.724998, 102.0], [57.8508, 107.0], [61.8167, 103.0], [63.604198, 103.0], [64.696503, 104.0], [64.890297, 103.0], [69.460701, 113.0], [111.572998, 121.0], [127.000198, 267.0], [153.953293, 109.0], [235.0, 137.0], [250.994598, 225.0], [278.985291, 999.0], [298.993408, 816.0], [319.000488, 403.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 228.1157 Da; putative annotation: N/A; putative formula: C8H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351765", "EXTRACTSCAN": "30226", "SCANS": "30226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9833400000-a934ef1bce4251dfa0d8"}, "peaks": [[57.0336, 124.0], [59.012901, 463.0], [69.0336, 122.0], [71.012802, 163.0], [72.992104, 389.0], [73.028603, 320.0], [75.008003, 225.0], [83.012703, 130.0], [83.049599, 178.0], [85.028397, 209.0], [87.007698, 263.0], [95.049004, 187.0], [97.028603, 219.0], [99.007599, 152.0], [99.044403, 139.0], [101.023697, 218.0], [107.048897, 130.0], [109.028801, 163.0], [109.065102, 127.0], [110.023903, 132.0], [111.044403, 178.0], [112.039597, 161.0], [113.023697, 210.0], [123.044197, 165.0], [124.039803, 130.0], [127.870102, 118.0], [135.080307, 116.0], [149.060196, 162.0], [162.838501, 668.0], [163.075699, 109.0], [176.071503, 122.0], [189.0914, 123.0], [213.093002, 167.0], [220.685303, 307.0], [227.107697, 163.0], [245.119995, 134.0], [257.119904, 181.0], [271.134003, 114.0], [297.152405, 117.0], [301.1138, 230.0], [303.162201, 173.0], [333.134888, 139.0], [345.1026, 121.0], [359.113708, 114.0], [377.122986, 148.0], [377.166595, 157.0], [385.150513, 164.0], [403.144012, 122.0], [421.113708, 445.0], [421.163086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 132.0427 Da; putative annotation: N/A; putative formula: C6H12O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301340_JF_TARA_TREC_SPE_DOM_009_Z00_PPL_2_Neg:scan:252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351766", "EXTRACTSCAN": "30227", "SCANS": "30227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9511000000-7538ebacdbaa2454cc73"}, "peaks": [[57.033699, 89.0], [59.013, 113.0], [71.013, 75.0], [72.992203, 174.0], [73.028801, 81.0], [75.007797, 263.0], [78.918198, 62.0], [80.916, 118.0], [80.964302, 358.0], [81.033699, 49.0], [83.012901, 98.0], [85.028603, 136.0], [86.024101, 55.0], [87.007896, 999.0], [89.023903, 53.0], [97.0289, 48.0], [98.024101, 61.0], [99.044296, 77.0], [101.023201, 89.0], [107.049202, 47.0], [108.044701, 63.0], [111.008102, 60.0], [111.044502, 136.0], [112.039703, 76.0], [113.023499, 103.0], [121.028702, 66.0], [121.065498, 47.0], [124.039497, 77.0], [126.904099, 147.0], [129.018295, 232.0], [131.034302, 54.0], [138.054794, 54.0], [139.039505, 51.0], [140.071503, 48.0], [143.0345, 68.0], [147.029099, 53.0], [149.060501, 66.0], [159.080795, 48.0], [165.067505, 59.0], [178.087708, 49.0], [183.077499, 70.0], [221.092499, 71.0], [225.0289, 74.0], [227.067001, 73.0], [247.108093, 107.0], [265.081207, 46.0], [265.11911, 139.0], [309.038788, 139.0], [309.074493, 64.0], [309.107086, 241.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoethyl malonic acid - 40.0 eV (delta mass: 42.015 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Pooled_Urine_StrokeDrugs_25_NEG:scan:1430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351767", "EXTRACTSCAN": "30228", "SCANS": "30228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9000000000-279985d3d0868882b3a5"}, "peaks": [[59.0121, 12.0], [59.012501, 29.0], [59.013, 49.0], [59.013401, 56.0], [59.013802, 38.0], [59.014301, 20.0], [83.011299, 22.0], [83.012001, 80.0], [83.012703, 157.0], [83.013496, 233.0], [83.014198, 216.0], [83.0149, 135.0], [83.015602, 60.0], [83.016296, 17.0], [87.039101, 11.0], [87.039902, 12.0], [87.040703, 20.0], [87.041397, 20.0], [87.042198, 61.0], [87.042999, 233.0], [87.043701, 550.0], [87.044502, 894.0], [87.045303, 999.0], [87.046097, 690.0], [87.046799, 367.0], [87.0476, 112.0], [87.048401, 35.0], [87.049103, 20.0], [87.049896, 11.0], [93.033897, 21.0], [93.034798, 23.0], [93.035599, 15.0], [129.052597, 29.0], [129.054001, 51.0], [129.055405, 68.0], [129.056793, 55.0], [129.058197, 33.0], [129.059601, 12.0], [173.081696, 10.0], [173.083801, 11.0], [173.116196, 12.0], [173.118393, 12.0], [173.129196, 12.0], [173.131393, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 592.398 Da; putative annotation: N/A; putative formula: C34H56O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "753.443000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351768", "EXTRACTSCAN": "30229", "SCANS": "30229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9800000300-59d4130c4178210c2ff5"}, "peaks": [[71.014, 935.0], [72.993401, 177.0], [73.029602, 61.0], [83.014397, 50.0], [85.030098, 260.0], [87.009399, 173.0], [89.025101, 849.0], [92.356697, 35.0], [95.014702, 64.0], [101.025398, 915.0], [103.041298, 50.0], [113.025497, 498.0], [119.035599, 402.0], [126.518501, 41.0], [131.035797, 78.0], [143.034607, 187.0], [147.350998, 43.0], [161.045502, 41.0], [163.059998, 94.0], [173.584595, 43.0], [184.025696, 41.0], [205.071701, 71.0], [242.945908, 36.0], [243.197205, 51.0], [265.908386, 53.0], [510.266998, 49.0], [602.019775, 44.0], [707.325928, 44.0], [707.438171, 999.0], [724.997009, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 123.8341 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.895000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep2:scan:2704", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351769", "EXTRACTSCAN": "30230", "SCANS": "30230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9320000000-6490d43fd97f0aea3a51"}, "peaks": [[54.534801, 23.0], [58.9897, 26.0], [59.013802, 466.0], [59.0369, 29.0], [59.038399, 24.0], [61.601601, 22.0], [68.703201, 21.0], [71.013901, 95.0], [72.286003, 27.0], [73.029297, 31.0], [73.447601, 28.0], [81.034599, 45.0], [83.889297, 24.0], [85.029503, 72.0], [87.008904, 31.0], [89.024597, 86.0], [97.015297, 65.0], [97.066002, 999.0], [97.115097, 57.0], [97.118103, 28.0], [99.045403, 48.0], [101.024399, 57.0], [112.221298, 38.0], [121.065804, 27.0], [121.442101, 30.0], [121.538399, 24.0], [123.045303, 37.0], [128.0354, 27.0], [128.399902, 27.0], [145.050797, 125.0], [148.618805, 24.0], [165.0923, 290.0], [177.100403, 29.0], [181.087296, 63.0], [213.613495, 24.0], [216.889206, 122.0], [227.038605, 27.0], [253.5569, 29.0], [287.060089, 101.0], [287.114288, 142.0], [287.149689, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 188.0081 Da; putative annotation: N/A; putative formula: C6N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:2113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351771", "EXTRACTSCAN": "30232", "SCANS": "30232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9530000000-d8c5358e88ffa2a4c98b"}, "peaks": [[55.704899, 36.0], [57.033199, 75.0], [58.004501, 90.0], [59.012402, 152.0], [62.439098, 30.0], [67.017502, 38.0], [69.033203, 85.0], [71.012497, 258.0], [71.465698, 36.0], [72.991699, 176.0], [73.028198, 58.0], [81.033096, 145.0], [83.012299, 336.0], [83.048798, 52.0], [83.6119, 40.0], [84.020203, 162.0], [85.027702, 63.0], [85.999298, 133.0], [87.007401, 215.0], [88.015198, 516.0], [93.033096, 74.0], [96.007401, 38.0], [97.028, 348.0], [109.028198, 90.0], [111.0439, 214.0], [112.015198, 54.0], [113.023102, 121.0], [121.028, 129.0], [125.023399, 51.0], [135.043701, 78.0], [137.022598, 51.0], [139.038895, 660.0], [151.038696, 59.0], [161.023407, 148.0], [166.655807, 40.0], [179.034302, 254.0], [179.069702, 58.0], [241.071793, 149.0], [258.991791, 78.0], [259.082611, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 268.1459 Da; putative annotation: N/A; putative formula: C18H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:2324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351772", "EXTRACTSCAN": "30233", "SCANS": "30233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6189500000-6fcf6655d4b8c399af27"}, "peaks": [[59.012402, 999.0], [71.008698, 17.0], [71.012398, 155.0], [87.0438, 17.0], [101.023399, 34.0], [109.028198, 18.0], [113.059601, 34.0], [141.054596, 115.0], [187.112305, 33.0], [201.0914, 17.0], [215.107498, 134.0], [219.102295, 17.0], [227.107697, 26.0], [227.143204, 29.0], [237.128906, 20.0], [241.123596, 73.0], [245.118301, 53.0], [251.108307, 22.0], [253.123398, 92.0], [263.107788, 158.0], [263.138306, 17.0], [264.116089, 49.0], [269.118408, 55.0], [271.134308, 81.0], [279.139008, 99.0], [281.121094, 20.0], [281.154785, 102.0], [282.126312, 27.0], [285.149597, 124.0], [287.129486, 18.0], [292.110504, 17.0], [295.133087, 21.0], [297.149689, 102.0], [299.129211, 32.0], [299.163391, 26.0], [303.160492, 80.0], [307.134094, 211.0], [313.144714, 38.0], [325.144714, 217.0], [331.156403, 73.0], [339.159698, 92.0], [343.1539, 85.0], [357.17099, 477.0], [361.165894, 86.0], [363.180786, 49.0], [375.182587, 133.0], [391.176514, 54.0], [417.192413, 254.0], [435.202301, 478.0], [477.213806, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 377.8303 Da; putative annotation: N/A; putative formula: C11H6O-1S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "552.855000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002509:Neg_2243_10_TP3_1_R1:scan:4804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351774", "EXTRACTSCAN": "30235", "SCANS": "30235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-2970000000-a79ffcfb4202bd77ea21"}, "peaks": [[72.008102, 114.0], [74.023697, 62.0], [99.924797, 173.0], [100.924797, 42.0], [115.919701, 111.0], [116.919601, 18.0], [116.927597, 71.0], [117.927696, 12.0], [118.025398, 13.0], [118.050003, 999.0], [118.069603, 12.0], [119.053497, 63.0], [125.927803, 36.0], [154.930695, 20.0], [212.972794, 47.0], [213.974106, 17.0], [214.988998, 49.0], [215.064606, 23.0], [215.989395, 18.0], [230.983597, 585.0], [231.984802, 210.0], [232.985199, 24.0], [258.978607, 65.0], [259.091003, 122.0], [259.979706, 27.0], [260.093811, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 483.2419 Da; putative annotation: N/A; putative formula: C32H37NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.303000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-3-Neg_01_5815:scan:3901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351775", "EXTRACTSCAN": "30236", "SCANS": "30236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-0911121000-f14188ea7d3adc907005"}, "peaks": [[99.044098, 101.0], [101.024101, 999.0], [103.037598, 61.0], [113.023399, 676.0], [115.028603, 116.0], [119.034698, 139.0], [120.033096, 77.0], [125.016998, 93.0], [131.034302, 219.0], [143.035004, 190.0], [145.051407, 106.0], [149.046906, 80.0], [161.045593, 265.0], [162.049301, 120.0], [175.0401, 71.0], [203.054794, 64.0], [205.070908, 127.0], [221.068604, 84.0], [288.837311, 58.0], [289.110596, 81.0], [305.125092, 90.0], [309.072815, 83.0], [323.120209, 84.0], [337.111511, 68.0], [349.116699, 64.0], [382.132507, 109.0], [391.298798, 85.0], [393.131897, 85.0], [420.705688, 97.0], [437.301086, 61.0], [451.145599, 80.0], [455.316101, 248.0], [456.314209, 59.0], [497.327393, 71.0], [499.307587, 56.0], [502.178894, 93.0], [524.198914, 74.0], [535.246216, 61.0], [543.182678, 136.0], [544.192688, 107.0], [544.337402, 64.0], [574.764221, 65.0], [575.259888, 81.0], [595.273804, 77.0], [615.782593, 94.0], [617.246704, 93.0], [624.769897, 96.0], [646.288391, 175.0], [646.584106, 67.0], [646.78363, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 42.1664 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_BG_B_P_VU-035347566_L_009_NEG_07Oct16_Lola-WCSH8005:scan:1251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351776", "EXTRACTSCAN": "30237", "SCANS": "30237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0390000000-a148cccca58bc0207250"}, "peaks": [[110.061699, 38.0], [113.283302, 10.0], [121.193497, 13.0], [125.232002, 34.0], [135.177704, 10.0], [149.441605, 30.0], [151.141296, 45.0], [153.1586, 87.0], [155.104706, 17.0], [165.341202, 20.0], [169.108597, 37.0], [178.258698, 28.0], [179.236404, 174.0], [181.318405, 23.0], [183.102402, 31.0], [185.137802, 12.0], [193.202805, 78.0], [194.249207, 24.0], [195.371506, 14.0], [199.269608, 36.0], [200.190094, 21.0], [207.196106, 35.0], [209.225204, 100.0], [213.295898, 83.0], [217.065399, 42.0], [219.214401, 172.0], [221.008301, 36.0], [223.200195, 65.0], [225.210495, 13.0], [236.212204, 18.0], [237.259003, 999.0], [238.189407, 37.0], [239.080902, 69.0], [245.357101, 37.0], [249.174103, 16.0], [251.274307, 66.0], [253.2258, 37.0], [263.262512, 253.0], [280.498199, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 88.0317 Da; putative annotation: N/A; putative formula: C7H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301300_JF_TARA_TREC_SPE_DOM_001_Z00_PPL3_Neg:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351777", "EXTRACTSCAN": "30238", "SCANS": "30238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-7910100000-9c30f3ef82d556722e1c"}, "peaks": [[57.033501, 241.0], [59.012798, 733.0], [69.033699, 221.0], [71.012703, 463.0], [72.992104, 698.0], [73.028397, 385.0], [75.007896, 198.0], [80.9645, 215.0], [85.028603, 408.0], [87.007797, 626.0], [87.043999, 215.0], [96.959099, 999.0], [97.028603, 312.0], [99.007797, 294.0], [99.044296, 255.0], [107.049301, 397.0], [109.028503, 318.0], [109.065201, 319.0], [111.0439, 272.0], [113.023804, 328.0], [115.002701, 263.0], [121.064796, 400.0], [123.044197, 296.0], [125.023499, 379.0], [126.903999, 465.0], [133.065506, 254.0], [135.044907, 239.0], [137.059998, 271.0], [147.081207, 253.0], [149.060394, 265.0], [151.038605, 225.0], [151.0755, 324.0], [153.054901, 277.0], [159.080795, 202.0], [161.097397, 221.0], [162.838898, 207.0], [163.075897, 233.0], [165.055496, 244.0], [175.076202, 319.0], [175.111206, 300.0], [177.055695, 234.0], [187.076294, 305.0], [201.091995, 236.0], [219.1017, 228.0], [220.394104, 687.0], [227.106506, 212.0], [351.110504, 277.0], [369.076202, 199.0], [439.0867, 260.0], [457.093597, 882.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 418.273 Da; putative annotation: N/A; putative formula: C26H34N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "638.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351778", "EXTRACTSCAN": "30239", "SCANS": "30239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-4805090000-726f45af295a1a44b1e7"}, "peaks": [[55.017899, 30.0], [58.0289, 43.0], [59.013, 134.0], [71.013, 37.0], [82.029198, 31.0], [83.013298, 79.0], [84.044899, 27.0], [85.028999, 40.0], [89.023903, 44.0], [92.0811, 36.0], [96.959801, 119.0], [99.0084, 35.0], [99.031998, 13.0], [100.040199, 839.0], [101.0242, 106.0], [101.043602, 36.0], [111.008598, 13.0], [112.040199, 98.0], [113.024696, 27.0], [119.035004, 36.0], [128.035095, 27.0], [140.035294, 30.0], [142.050598, 58.0], [145.061996, 11.0], [154.049896, 14.0], [162.056, 36.0], [170.046402, 11.0], [194.045197, 28.0], [202.072006, 104.0], [224.0569, 15.0], [369.173492, 115.0], [371.258789, 31.0], [389.269989, 532.0], [390.273499, 160.0], [391.285309, 42.0], [592.349426, 999.0], [593.352783, 370.0], [594.366089, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304975 Harmane (delta mass: 161.0421 Da; putative annotation: N/A; putative formula: C6H12NPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:2495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351779", "EXTRACTSCAN": "30240", "SCANS": "30240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-e80c57f108ff553f7095"}, "peaks": [[51.900501, 28.0], [61.506001, 35.0], [63.166698, 32.0], [66.739502, 38.0], [70.038399, 41.0], [73.028801, 38.0], [79.831398, 30.0], [100.68, 34.0], [101.024101, 106.0], [105.186096, 39.0], [112.062798, 31.0], [116.411598, 34.0], [119.050301, 35.0], [123.974602, 33.0], [130.6465, 40.0], [133.6586, 37.0], [163.039795, 77.0], [165.055298, 49.0], [173.574203, 37.0], [176.734894, 39.0], [180.066406, 999.0], [181.069901, 143.0], [191.5103, 36.0], [250.405701, 36.0], [278.541901, 40.0], [304.563812, 44.0], [308.225708, 40.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 112.0161 Da; putative annotation: N/A; putative formula: C5H4O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097010_n:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351780", "EXTRACTSCAN": "30241", "SCANS": "30241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0290000000-94aa38e2e7d9353854fc"}, "peaks": [[51.937, 14.0], [61.2159, 14.0], [62.898899, 13.0], [74.070099, 16.0], [75.007103, 17.0], [77.980598, 15.0], [86.004501, 15.0], [93.613297, 16.0], [94.234001, 16.0], [99.007202, 52.0], [108.020103, 30.0], [121.028, 43.0], [123.008003, 22.0], [123.043297, 46.0], [124.014603, 20.0], [146.572098, 16.0], [151.0383, 24.0], [153.054504, 101.0], [153.091202, 24.0], [161.059494, 28.0], [163.038895, 22.0], [165.019501, 20.0], [176.046295, 25.0], [188.047302, 26.0], [190.026794, 20.0], [191.070999, 34.0], [197.044907, 227.0], [205.049896, 141.0], [206.057495, 20.0], [220.037796, 196.0], [221.044907, 32.0], [235.061401, 124.0], [247.060699, 35.0], [250.048294, 631.0], [265.041504, 35.0], [265.072113, 999.0], [265.152893, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 124.0527 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351781", "EXTRACTSCAN": "30242", "SCANS": "30242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9423000000-46d0903ea546a9e81aaa"}, "peaks": [[55.9618, 71.0], [57.033699, 99.0], [59.012901, 367.0], [68.649002, 62.0], [69.0336, 86.0], [71.012802, 314.0], [72.991997, 143.0], [73.028297, 217.0], [74.946602, 82.0], [75.007698, 351.0], [83.012901, 103.0], [83.049004, 78.0], [85.028603, 584.0], [87.007797, 277.0], [87.044098, 111.0], [89.023499, 165.0], [95.012901, 150.0], [97.028397, 174.0], [99.0075, 95.0], [99.0439, 145.0], [101.023399, 276.0], [109.028503, 156.0], [111.0439, 197.0], [111.361, 66.0], [113.023399, 367.0], [113.059196, 76.0], [115.039101, 94.0], [123.044098, 75.0], [125.060501, 74.0], [127.038696, 113.0], [129.019104, 120.0], [131.033798, 109.0], [139.039597, 79.0], [158.447693, 69.0], [215.102493, 132.0], [219.721893, 522.0], [291.099792, 111.0], [291.132812, 74.0], [301.822296, 77.0], [303.14621, 86.0], [335.093597, 218.0], [335.135986, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 152.0473 Da; putative annotation: Penicillic acid; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:4636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351782", "EXTRACTSCAN": "30243", "SCANS": "30243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0590000000-73504a60fff8560057eb"}, "peaks": [[125.025398, 270.0], [135.045807, 53.0], [137.014297, 48.0], [137.025497, 154.0], [139.040207, 57.0], [148.745697, 61.0], [165.020905, 144.0], [167.035507, 68.0], [173.533005, 206.0], [173.550995, 235.0], [173.563904, 53.0], [179.036804, 302.0], [197.025497, 71.0], [197.047104, 139.0], [203.037094, 52.0], [233.084198, 131.0], [235.063705, 528.0], [243.069199, 146.0], [260.071991, 658.0], [275.095795, 999.0], [276.098206, 57.0], [277.073792, 79.0], [287.059204, 192.0], [295.527313, 43.0], [301.074493, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 344.1474 Da; putative annotation: 2-(2-((Hexopyranosyloxy)methyl)-3-methylcyclopent-2-en-1-yl)-3-hydroxypropanoic acid; putative formula: C16H24O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351783", "EXTRACTSCAN": "30244", "SCANS": "30244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900200000-cb7a30e5908fbeb2f1a9"}, "peaks": [[71.013298, 219.0], [89.023598, 261.0], [99.008102, 212.0], [101.023598, 279.0], [112.9841, 157.0], [113.022797, 157.0], [117.815399, 115.0], [131.033707, 128.0], [149.044495, 158.0], [173.537796, 999.0], [223.193802, 108.0], [248.261093, 103.0], [384.111511, 112.0], [493.193207, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phlorin (delta mass: 179.0217 Da; putative annotation: N/A; putative formula: C8H5NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097182_n:scan:903", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351784", "EXTRACTSCAN": "30245", "SCANS": "30245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-0910100000-f21dea385d0213137175"}, "peaks": [[56.356499, 16.0], [59.012299, 28.0], [65.997002, 28.0], [66.033302, 90.0], [84.138, 16.0], [85.600601, 15.0], [94.028297, 179.0], [94.489998, 17.0], [95.012299, 48.0], [121.015503, 21.0], [121.028, 36.0], [122.023399, 461.0], [122.035896, 61.0], [125.023102, 999.0], [125.167099, 17.0], [137.023102, 164.0], [138.031204, 43.0], [149.022995, 110.0], [150.018097, 25.0], [161.0233, 955.0], [162.981598, 20.0], [163.003006, 33.0], [164.010406, 44.0], [165.018204, 353.0], [165.030899, 30.0], [165.054306, 21.0], [166.013702, 233.0], [166.026794, 28.0], [167.033798, 34.0], [168.029099, 19.0], [175.039307, 26.0], [178.015305, 25.0], [196.0242, 180.0], [196.052307, 18.0], [243.066895, 23.0], [259.059387, 28.0], [269.046112, 206.0], [287.056488, 465.0], [288.064514, 28.0], [297.061707, 46.0], [303.087006, 70.0], [304.090393, 92.0], [334.058197, 69.0], [376.629395, 21.0], [401.087708, 45.0], [419.098602, 166.0], [424.484192, 22.0], [466.099396, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 204.1009 Da; putative annotation: N/A; putative formula: C10H20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:2990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351785", "EXTRACTSCAN": "30246", "SCANS": "30246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-9542000000-884143fc39c795d8829b"}, "peaks": [[52.835602, 145.0], [59.012798, 355.0], [61.987301, 966.0], [68.511597, 136.0], [71.012604, 422.0], [73.028503, 161.0], [83.124901, 119.0], [85.259804, 134.0], [87.0075, 399.0], [89.023399, 779.0], [89.717697, 154.0], [93.660896, 153.0], [101.023003, 439.0], [113.022797, 281.0], [114.054802, 366.0], [126.0187, 189.0], [127.050102, 328.0], [128.033997, 312.0], [131.0345, 131.0], [145.061295, 195.0], [162.893295, 165.0], [218.636902, 131.0], [221.481705, 158.0], [237.574799, 128.0], [238.082504, 999.0], [253.089493, 187.0], [257.643402, 154.0], [352.976807, 284.0], [353.104706, 666.0], [353.148804, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 1283.6687 Da; putative annotation: N/A; putative formula: C74H97N3O14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1624.780000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_GC4_01_8317:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351786", "EXTRACTSCAN": "30247", "SCANS": "30247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0400001090-f033d82b53dc9d335bf2"}, "peaks": [[71.015198, 25.0], [83.013, 13.0], [89.023499, 44.0], [95.012001, 17.0], [101.023804, 213.0], [111.0457, 30.0], [113.023697, 202.0], [119.034897, 66.0], [125.020798, 24.0], [143.032898, 66.0], [144.038605, 11.0], [159.0271, 44.0], [161.044495, 273.0], [179.057098, 65.0], [221.065903, 98.0], [222.065796, 12.0], [245.060394, 10.0], [263.074493, 49.0], [323.096802, 94.0], [325.116302, 11.0], [371.221191, 13.0], [397.911804, 11.0], [430.378601, 12.0], [515.301575, 89.0], [516.302673, 32.0], [575.345276, 13.0], [659.334778, 31.0], [677.352478, 226.0], [678.363892, 35.0], [733.534119, 11.0], [737.356201, 12.0], [738.380615, 17.0], [783.399414, 47.0], [784.37793, 29.0], [837.407471, 13.0], [839.405579, 999.0], [840.41217, 406.0], [841.420593, 95.0], [885.413513, 230.0], [886.411926, 101.0], [887.422729, 39.0], [893.335876, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLASPARAGINE (delta mass: 71.0372 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:1476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351787", "EXTRACTSCAN": "30248", "SCANS": "30248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4930000000-7003853cb9185f5fb3f5"}, "peaks": [[50.732899, 11.0], [52.228699, 13.0], [53.507999, 10.0], [58.029301, 14.0], [58.556999, 12.0], [68.264801, 11.0], [70.0298, 85.0], [73.682899, 13.0], [74.024803, 145.0], [76.834503, 14.0], [87.056198, 142.0], [96.009102, 521.0], [99.925598, 44.0], [111.056503, 26.0], [113.036003, 17.0], [114.0196, 590.0], [114.027603, 31.0], [129.057098, 25.0], [129.067001, 999.0], [129.076797, 32.0], [131.046295, 138.0], [140.062698, 15.0], [158.094406, 22.0], [169.097794, 22.0], [200.140305, 83.0], [226.083496, 207.0], [244.051498, 55.0], [244.093796, 380.0], [244.131104, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 188.048 Da; putative annotation: N/A; putative formula: C4H8N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_9:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351788", "EXTRACTSCAN": "30249", "SCANS": "30249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c0-8920010000-80bf960435750cced5b7"}, "peaks": [[59.012798, 315.0], [71.012901, 192.0], [72.992302, 225.0], [73.028603, 380.0], [78.958298, 130.0], [79.956497, 406.0], [80.964104, 999.0], [83.012703, 138.0], [85.028801, 171.0], [87.007896, 276.0], [94.979698, 185.0], [97.028702, 229.0], [99.007797, 244.0], [99.044296, 111.0], [101.0233, 222.0], [109.028999, 200.0], [110.023598, 127.0], [111.007896, 152.0], [111.044502, 160.0], [113.023697, 214.0], [116.9272, 125.0], [121.064499, 135.0], [123.044403, 243.0], [125.023903, 167.0], [125.060799, 133.0], [127.0392, 202.0], [135.044403, 196.0], [137.060394, 166.0], [139.039597, 171.0], [149.023499, 110.0], [149.060303, 176.0], [151.039902, 163.0], [151.076004, 142.0], [153.055099, 215.0], [161.059494, 135.0], [165.054398, 152.0], [175.076096, 116.0], [179.070908, 170.0], [187.077103, 142.0], [191.071106, 113.0], [203.070908, 118.0], [205.050598, 118.0], [221.228699, 195.0], [221.253601, 212.0], [233.082306, 168.0], [245.083206, 121.0], [259.098785, 146.0], [313.1091, 107.0], [315.0896, 129.0], [529.139221, 742.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 946.6764 Da; putative annotation: N/A; putative formula: C56H90N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1125.730000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:13174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351789", "EXTRACTSCAN": "30250", "SCANS": "30250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-7663900000-2a1b087c3c1af83d1672"}, "peaks": [[50.333698, 54.0], [50.584702, 59.0], [53.926102, 50.0], [59.0131, 189.0], [67.714897, 63.0], [68.819504, 63.0], [71.0131, 153.0], [87.008499, 71.0], [89.023903, 228.0], [91.9132, 119.0], [101.0242, 218.0], [107.701897, 60.0], [113.0242, 107.0], [113.159103, 77.0], [119.034401, 84.0], [123.559502, 78.0], [125.024399, 128.0], [161.045898, 83.0], [189.004196, 71.0], [215.865494, 74.0], [222.147202, 81.0], [237.832993, 69.0], [239.735001, 69.0], [255.232697, 509.0], [256.237, 78.0], [311.377411, 74.0], [370.516602, 72.0], [397.135803, 385.0], [418.554413, 83.0], [471.347595, 999.0], [472.352386, 226.0], [584.812378, 91.0], [652.973389, 77.0], [703.233826, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 144.0573 Da; putative annotation: N/A; putative formula: C10H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:10528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351790", "EXTRACTSCAN": "30251", "SCANS": "30251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-6569000000-9174c017228755d15e64"}, "peaks": [[50.000801, 74.0], [51.3713, 79.0], [51.654701, 77.0], [52.7962, 73.0], [53.965302, 76.0], [59.270699, 74.0], [60.215698, 89.0], [64.005898, 88.0], [64.414703, 80.0], [65.160301, 76.0], [67.544296, 98.0], [69.507797, 84.0], [72.008904, 103.0], [74.426804, 81.0], [83.049896, 133.0], [86.186798, 103.0], [90.112, 84.0], [91.9142, 262.0], [92.0504, 125.0], [101.911797, 103.0], [113.961601, 92.0], [118.9673, 109.0], [121.0298, 195.0], [131.837799, 92.0], [149.098206, 95.0], [161.061096, 93.0], [169.602707, 106.0], [174.956406, 176.0], [184.134506, 515.0], [185.671295, 110.0], [196.585205, 89.0], [203.279602, 90.0], [204.447296, 95.0], [205.087204, 213.0], [211.289001, 103.0], [231.773697, 107.0], [249.212296, 96.0], [262.265198, 125.0], [270.150208, 198.0], [295.1828, 432.0], [296.185608, 107.0], [299.991089, 336.0], [300.99881, 203.0], [313.191895, 999.0], [314.196198, 259.0], [323.093201, 218.0], [332.618011, 105.0], [357.025513, 174.0], [357.181793, 815.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 302.1159 Da; putative annotation: N/A; putative formula: C10H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351791", "EXTRACTSCAN": "30252", "SCANS": "30252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9601200000-c1378d258b03ad33dc12"}, "peaks": [[57.033501, 189.0], [59.013, 265.0], [64.103996, 158.0], [71.012802, 261.0], [72.992203, 505.0], [73.028603, 408.0], [75.0075, 233.0], [83.012901, 151.0], [85.028702, 360.0], [86.295898, 130.0], [87.007896, 361.0], [97.029297, 169.0], [99.007599, 157.0], [101.023697, 195.0], [104.890297, 144.0], [104.898598, 136.0], [109.064903, 158.0], [110.0243, 198.0], [111.044502, 193.0], [112.774101, 134.0], [116.927498, 253.0], [119.050003, 137.0], [125.872101, 145.0], [127.039703, 144.0], [136.077499, 143.0], [157.050705, 151.0], [157.701401, 122.0], [225.927704, 204.0], [301.108307, 135.0], [370.307587, 137.0], [371.122498, 198.0], [479.16391, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 264.0856 Da; putative annotation: N/A; putative formula: C11H20O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351792", "EXTRACTSCAN": "30253", "SCANS": "30253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-1810259000-b700caa0fd0b46f6e174"}, "peaks": [[71.014999, 46.0], [73.028999, 69.0], [97.029503, 107.0], [101.024597, 150.0], [113.030296, 259.0], [114.055099, 29.0], [115.041702, 29.0], [125.027298, 61.0], [143.033798, 97.0], [161.047302, 378.0], [179.053696, 398.0], [221.066406, 40.0], [281.088287, 136.0], [383.118286, 159.0], [434.140594, 113.0], [485.1492, 119.0], [494.1604, 181.0], [545.174805, 790.0], [545.211121, 95.0], [605.189026, 266.0], [605.198425, 133.0], [605.238525, 999.0], [605.307678, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 131.0364 Da; putative annotation: N/A; putative formula: C2H6N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351793", "EXTRACTSCAN": "30254", "SCANS": "30254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9680100000-14ba00b0c465e79a9e2f"}, "peaks": [[59.013901, 999.0], [68.995796, 44.0], [71.013901, 444.0], [73.029404, 43.0], [78.959198, 88.0], [80.050697, 89.0], [83.013901, 45.0], [85.029602, 138.0], [87.008904, 99.0], [89.024498, 278.0], [94.066299, 59.0], [96.969803, 58.0], [101.024399, 276.0], [108.0457, 69.0], [113.024399, 134.0], [119.034897, 153.0], [120.045601, 36.0], [121.053596, 197.0], [122.061203, 176.0], [123.032799, 49.0], [136.077103, 42.0], [138.056396, 113.0], [148.040802, 61.0], [149.047806, 49.0], [150.056107, 74.0], [165.043106, 57.0], [166.050797, 105.0], [172.076706, 44.0], [184.113693, 51.0], [188.072205, 96.0], [189.079697, 42.0], [202.088593, 41.0], [202.124298, 144.0], [204.067001, 97.0], [213.066498, 83.0], [216.066895, 79.0], [216.090393, 58.0], [217.074493, 78.0], [227.083206, 53.0], [228.103897, 55.0], [229.098602, 143.0], [231.114105, 412.0], [246.1138, 195.0], [253.098801, 70.0], [270.101196, 56.0], [271.109314, 602.0], [328.105194, 43.0], [397.137207, 173.0], [451.171997, 278.0], [513.173218, 91.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 324.2295 Da; putative annotation: N/A; putative formula: C19H32O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.275000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:12405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351794", "EXTRACTSCAN": "30255", "SCANS": "30255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6893000000-4e6756779ce12ebd1df9"}, "peaks": [[51.183701, 40.0], [56.014198, 38.0], [58.149399, 43.0], [58.946301, 44.0], [59.0131, 126.0], [70.392403, 48.0], [71.013298, 117.0], [73.0289, 98.0], [74.6922, 47.0], [74.998199, 43.0], [75.008301, 52.0], [82.957703, 42.0], [85.029099, 96.0], [89.024002, 157.0], [91.241501, 43.0], [91.913696, 138.0], [97.156197, 48.0], [101.0242, 424.0], [108.352303, 45.0], [109.170998, 46.0], [111.008797, 88.0], [111.081398, 110.0], [113.024498, 169.0], [113.368202, 49.0], [121.101898, 56.0], [124.560097, 49.0], [125.024399, 135.0], [127.1548, 52.0], [143.035294, 72.0], [151.210403, 44.0], [154.335602, 55.0], [167.792694, 47.0], [169.014297, 190.0], [170.017899, 52.0], [186.949997, 64.0], [213.151398, 50.0], [223.134201, 74.0], [247.134094, 72.0], [259.170105, 80.0], [273.221893, 62.0], [275.201813, 178.0], [288.405914, 53.0], [293.212097, 999.0], [294.216187, 197.0], [300.999512, 119.0], [317.212006, 308.0], [318.215607, 72.0], [335.222412, 93.0], [393.03299, 58.0], [445.2034, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 486.2365 Da; putative annotation: N/A; putative formula: C26H34N2O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T6-35_NEG:scan:1868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351795", "EXTRACTSCAN": "30256", "SCANS": "30256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000009000-462ef0ac4ab4ddf7aa23"}, "peaks": [[261.13681, 17.0], [312.172913, 12.0], [313.238586, 54.0], [412.1633, 10.0], [431.226013, 70.0], [469.247406, 21.0], [485.236603, 80.0], [607.274475, 28.0], [608.272888, 302.0], [609.288208, 999.0], [611.335815, 91.0], [622.2854, 20.0], [626.289429, 10.0], [634.291077, 13.0], [636.298828, 86.0], [637.317871, 188.0], [654.316772, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 52.1199 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.282000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ69_neg_1:scan:4499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351796", "EXTRACTSCAN": "30257", "SCANS": "30257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-5390000000-9849bb5e13d5363a1f0e"}, "peaks": [[51.1133, 80.0], [57.0336, 99.0], [59.012901, 224.0], [60.3381, 80.0], [68.2789, 82.0], [71.012802, 137.0], [72.794197, 77.0], [80.915901, 145.0], [85.028603, 147.0], [86.359001, 79.0], [89.023399, 256.0], [96.958801, 171.0], [101.023598, 326.0], [113.023598, 160.0], [122.405502, 93.0], [126.904404, 182.0], [139.187698, 103.0], [160.841705, 76.0], [173.188904, 83.0], [218.193405, 923.0], [229.195999, 250.0], [253.093506, 999.0], [273.187286, 432.0], [303.166412, 149.0], [555.291687, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 206.9646 Da; putative annotation: N/A; putative formula: C4HNO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:6400", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351797", "EXTRACTSCAN": "30258", "SCANS": "30258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-7911000000-b57070a0437958711249"}, "peaks": [[59.012402, 353.0], [71.012299, 219.0], [72.9916, 185.0], [73.028099, 69.0], [75.007202, 284.0], [78.957703, 63.0], [85.027901, 999.0], [87.007202, 190.0], [88.038803, 70.0], [89.022797, 151.0], [95.012497, 53.0], [96.958603, 110.0], [99.0075, 147.0], [99.924103, 104.0], [101.022797, 127.0], [111.007202, 476.0], [111.018303, 87.0], [113.022903, 382.0], [114.018402, 55.0], [125.0345, 72.0], [126.018501, 57.0], [128.034195, 69.0], [129.017899, 353.0], [130.049606, 57.0], [135.028793, 165.0], [139.038803, 67.0], [150.999893, 430.0], [165.039597, 55.0], [173.009094, 93.0], [173.092697, 52.0], [174.039795, 99.0], [175.022995, 56.0], [176.983704, 72.0], [179.055206, 74.0], [181.035904, 124.0], [194.990295, 198.0], [195.050507, 100.0], [196.021606, 75.0], [232.924301, 50.0], [240.988907, 59.0], [266.986786, 67.0], [274.881714, 115.0], [290.985413, 84.0], [299.014587, 107.0], [314.874115, 81.0], [314.984406, 83.0], [340.9841, 52.0], [370.868195, 263.0], [371.868103, 73.0], [372.866486, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 364.3697 Da; putative annotation: N/A; putative formula: C25H48O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep1_5uL:scan:3471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351798", "EXTRACTSCAN": "30259", "SCANS": "30259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1002900000-2d8c52e47f2dc7379825"}, "peaks": [[56.730301, 33.0], [57.032902, 45.0], [59.012199, 116.0], [61.986599, 136.0], [68.993896, 30.0], [72.020103, 31.0], [73.027802, 98.0], [87.007401, 35.0], [87.043404, 33.0], [97.064003, 32.0], [100.972397, 30.0], [115.918503, 43.0], [116.926399, 29.0], [216.989304, 31.0], [242.985306, 29.0], [253.2164, 50.0], [270.7276, 35.0], [302.984406, 45.0], [311.1651, 49.0], [312.989685, 65.0], [328.973206, 34.0], [330.977997, 40.0], [332.997986, 34.0], [340.982513, 97.0], [352.983185, 65.0], [363.365387, 53.0], [370.991699, 35.0], [372.984985, 48.0], [376.980286, 69.0], [388.980988, 39.0], [390.975708, 162.0], [396.980988, 59.0], [407.388306, 99.0], [416.977112, 81.0], [419.387207, 109.0], [423.383087, 114.0], [436.985992, 69.0], [437.400604, 183.0], [438.405396, 49.0], [451.4151, 59.0], [456.977997, 126.0], [461.400604, 46.0], [463.414215, 999.0], [464.41571, 231.0], [476.982086, 122.0], [479.408905, 926.0], [480.410889, 160.0], [496.445496, 46.0], [496.982788, 163.0], [497.421509, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE (delta mass: 608.5581 Da; putative annotation: N/A; putative formula: C39H76O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "787.614000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:QC_mix_NEG_1:scan:6987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351799", "EXTRACTSCAN": "30260", "SCANS": "30260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6892100600-37b321d8731dea76c270"}, "peaks": [[54.874001, 39.0], [59.013901, 339.0], [60.016899, 37.0], [71.014099, 168.0], [72.768799, 44.0], [78.959198, 297.0], [89.0243, 271.0], [99.926003, 60.0], [100.933899, 64.0], [101.0243, 210.0], [102.744598, 47.0], [113.024597, 84.0], [114.9496, 60.0], [119.0354, 158.0], [141.960098, 176.0], [142.960205, 40.0], [149.0457, 41.0], [152.996506, 198.0], [164.905304, 86.0], [178.883499, 49.0], [179.892105, 69.0], [196.894501, 194.0], [253.217102, 999.0], [254.220398, 485.0], [281.283905, 100.0], [282.287903, 60.0], [382.332306, 187.0], [383.335907, 213.0], [401.117889, 89.0], [402.121704, 109.0], [440.101593, 43.0], [472.127808, 50.0], [473.134613, 62.0], [536.213623, 44.0], [581.24353, 49.0], [625.561401, 50.0], [644.432129, 59.0], [685.463379, 52.0], [727.35907, 601.0], [787.405273, 545.0], [787.595703, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 744.9939 Da; putative annotation: N/A; putative formula: C61H-1N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "894.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A11_Peach_Peach1:scan:4402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351800", "EXTRACTSCAN": "30261", "SCANS": "30261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ka9-9520000000-0ffd70b1ec3145404f0c"}, "peaks": [[54.3396, 88.0], [59.013199, 999.0], [61.987499, 182.0], [65.997704, 104.0], [70.993202, 176.0], [71.013, 243.0], [75.103401, 83.0], [77.830101, 92.0], [80.480904, 81.0], [88.288597, 94.0], [89.0242, 857.0], [90.505203, 94.0], [90.999702, 228.0], [100.9608, 388.0], [101.024399, 603.0], [101.388496, 90.0], [106.180702, 106.0], [107.3769, 88.0], [112.985901, 137.0], [113.024597, 132.0], [119.034897, 218.0], [131.035202, 98.0], [185.919098, 105.0], [207.595596, 113.0], [213.450394, 123.0], [281.939209, 771.0], [308.62149, 107.0], [315.943787, 213.0], [438.390411, 227.0], [523.954895, 159.0], [543.963623, 206.0], [805.987976, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Gly-Thr (delta mass: 30.0105 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_PlasmaSRM1950:scan:1289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351801", "EXTRACTSCAN": "30262", "SCANS": "30262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0591000000-d59f7fab93d24d0adfd1"}, "peaks": [[71.572197, 11.0], [74.024597, 113.0], [85.040398, 12.0], [87.056099, 37.0], [106.912003, 10.0], [113.0354, 24.0], [114.055702, 18.0], [117.058998, 11.0], [117.067001, 50.0], [118.050903, 97.0], [131.046005, 28.0], [143.045197, 14.0], [144.078003, 144.0], [157.061707, 119.0], [161.056503, 25.0], [170.093796, 27.0], [175.072998, 27.0], [187.072693, 35.0], [188.067703, 429.0], [205.082794, 144.0], [218.076996, 59.0], [232.074295, 16.0], [232.093796, 999.0], [244.092804, 20.0], [262.104401, 328.0], [276.1203, 104.0], [306.131012, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (7-Chloro-1H-indol-3-yl)acetic acid (delta mass: 711.6839 Da; putative annotation: N/A; putative formula: C43H89N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "919.701000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_58:scan:26942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351802", "EXTRACTSCAN": "30263", "SCANS": "30263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-0000000490-2b02b75ca1a15463b7d6"}, "peaks": [[121.686798, 125.0], [370.851593, 125.0], [705.72113, 125.0], [710.677124, 125.0], [731.190186, 125.0], [742.543091, 462.0], [767.763916, 125.0], [873.695007, 350.0], [874.7005, 612.0], [875.711182, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 366.1321 Da; putative annotation: N/A; putative formula: C21H23N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351803", "EXTRACTSCAN": "30264", "SCANS": "30264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01c9-9621110000-24d58661011ec0889488"}, "peaks": [[53.6507, 101.0], [57.0336, 93.0], [59.012901, 121.0], [65.882698, 97.0], [69.033699, 117.0], [71.013, 177.0], [72.992203, 383.0], [73.028603, 438.0], [75.007896, 198.0], [79.956497, 197.0], [80.964203, 290.0], [81.033699, 216.0], [83.012604, 129.0], [85.028603, 228.0], [85.064697, 112.0], [85.486801, 116.0], [87.007896, 349.0], [95.049301, 133.0], [97.028397, 176.0], [99.007698, 194.0], [99.044098, 98.0], [101.023598, 184.0], [109.0289, 137.0], [111.008003, 157.0], [111.044197, 175.0], [113.023598, 215.0], [113.059196, 105.0], [115.039597, 130.0], [121.065498, 122.0], [123.044701, 187.0], [125.024002, 170.0], [127.039803, 152.0], [141.055496, 99.0], [143.035294, 127.0], [151.076202, 110.0], [153.055298, 248.0], [160.841904, 131.0], [163.076004, 117.0], [177.054199, 115.0], [207.064499, 115.0], [218.520599, 999.0], [303.132904, 123.0], [303.166687, 176.0], [363.152893, 113.0], [381.025085, 113.0], [440.070496, 104.0], [440.644989, 114.0], [459.283112, 108.0], [496.962799, 121.0], [527.159912, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 350.2095 Da; putative annotation: N/A; putative formula: C20H30O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351804", "EXTRACTSCAN": "30265", "SCANS": "30265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-5900000000-d486fd6ed08488d8a761"}, "peaks": [[83.012703, 31.0], [84.0205, 18.0], [85.028297, 999.0], [86.031601, 102.0], [87.0075, 17.0], [89.023201, 20.0], [99.007401, 15.0], [99.924698, 17.0], [101.023201, 48.0], [103.919098, 25.0], [104.926804, 19.0], [111.007599, 171.0], [112.011101, 20.0], [113.0233, 17.0], [121.028397, 18.0], [123.0439, 51.0], [125.023499, 19.0], [128.034103, 17.0], [129.018204, 473.0], [130.021301, 55.0], [136.990295, 40.0], [147.029007, 182.0], [148.032104, 29.0], [153.054596, 58.0], [161.045303, 19.0], [167.034195, 298.0], [168.037598, 64.0], [173.008606, 38.0], [191.018906, 90.0], [197.044998, 236.0], [198.048401, 53.0], [207.065598, 17.0], [209.029495, 68.0], [235.060196, 39.0], [237.076706, 15.0], [265.073792, 32.0], [265.130005, 15.0], [271.838287, 15.0], [287.833801, 20.0], [315.096893, 16.0], [347.033997, 80.0], [348.036591, 55.0], [349.036804, 27.0], [393.886902, 26.0], [397.172302, 18.0], [432.929199, 19.0], [478.931396, 107.0], [495.936401, 16.0], [513.236023, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 523.474 Da; putative annotation: N/A; putative formula: C36H61NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.509000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351805", "EXTRACTSCAN": "30266", "SCANS": "30266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9410000000-b85b47b738eeb622cae2"}, "peaks": [[50.0984, 48.0], [53.225201, 46.0], [53.659401, 44.0], [54.687698, 45.0], [57.0336, 108.0], [59.012798, 328.0], [60.174702, 50.0], [61.545399, 52.0], [61.987301, 50.0], [62.597599, 45.0], [63.952202, 56.0], [65.196297, 54.0], [70.7948, 52.0], [71.012802, 722.0], [72.992104, 102.0], [73.850098, 47.0], [73.874298, 50.0], [73.8983, 56.0], [75.007698, 216.0], [77.257896, 58.0], [78.9179, 70.0], [85.028503, 459.0], [87.007797, 152.0], [89.023399, 161.0], [93.113899, 50.0], [99.007797, 110.0], [113.023399, 999.0], [117.018204, 77.0], [128.949493, 52.0], [131.033997, 69.0], [153.382004, 54.0], [172.493103, 57.0], [175.024002, 70.0], [176.260895, 58.0], [201.803497, 54.0], [208.985001, 46.0], [210.468201, 91.0], [210.479996, 96.0], [218.291397, 45.0], [220.998596, 57.0], [255.232697, 160.0], [265.810089, 48.0], [303.500214, 65.0], [343.250214, 53.0], [351.386292, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 333.0591 Da; putative annotation: N/A; putative formula: C16H16NO3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample6_1295_SN_500MLNEG:scan:171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351806", "EXTRACTSCAN": "30267", "SCANS": "30267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fr2-5930000000-669c0659373f38a13fcf"}, "peaks": [[54.972599, 93.0], [59.012798, 288.0], [66.883797, 96.0], [89.0233, 708.0], [96.959198, 436.0], [97.878502, 100.0], [100.039398, 338.0], [101.0233, 463.0], [119.033897, 890.0], [139.292801, 107.0], [146.982193, 999.0], [179.603302, 97.0], [212.052704, 126.0], [218.845093, 461.0], [220.082397, 179.0], [229.263199, 113.0], [259.654602, 97.0], [303.149506, 107.0], [433.808502, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 676.0749 Da; putative annotation: N/A; putative formula: C22H26N6O13P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SPC-WM_n:scan:6360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351807", "EXTRACTSCAN": "30268", "SCANS": "30268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-9837d14a6874e46625d3"}, "peaks": [[83.0131, 47.0], [85.028702, 92.0], [87.008003, 55.0], [89.018997, 16.0], [89.023697, 999.0], [90.027, 18.0], [95.0131, 59.0], [97.028702, 13.0], [101.023598, 856.0], [102.027199, 16.0], [113.023697, 442.0], [114.0271, 11.0], [119.034203, 245.0], [125.023804, 16.0], [131.034393, 54.0], [143.034302, 98.0], [149.044601, 31.0], [161.045105, 98.0], [179.055405, 44.0], [237.222198, 15.0], [263.237701, 24.0], [305.048492, 11.0], [347.331696, 11.0], [364.359009, 24.0], [365.341614, 59.0], [390.374298, 68.0], [406.368805, 15.0], [598.59021, 12.0], [616.600891, 13.0], [628.598694, 13.0], [646.615417, 119.0], [647.619324, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-Ritodrine (delta mass: 8.9977 Da; putative annotation: N/A; putative formula: C13H18N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096849_n:scan:3142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351808", "EXTRACTSCAN": "30269", "SCANS": "30269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-4940000000-ced180201d0968f3f360"}, "peaks": [[63.0103, 84.0], [64.517799, 97.0], [65.012901, 256.0], [66.008202, 252.0], [78.511703, 104.0], [82.039497, 345.0], [83.023598, 205.0], [91.309097, 100.0], [92.978401, 110.0], [98.716103, 97.0], [99.256203, 107.0], [106.039703, 999.0], [106.758301, 112.0], [107.035301, 256.0], [107.042999, 126.0], [108.055099, 117.0], [111.616203, 108.0], [121.050697, 345.0], [126.291496, 103.0], [131.035202, 153.0], [132.055206, 153.0], [133.050995, 181.0], [134.035599, 110.0], [140.836807, 106.0], [147.066101, 162.0], [153.081696, 103.0], [157.050995, 166.0], [159.066895, 141.0], [160.062195, 118.0], [171.066605, 161.0], [203.320007, 120.0], [212.094803, 237.0], [217.774902, 109.0], [240.088303, 148.0], [254.985901, 264.0], [268.039307, 155.0], [268.132294, 192.0], [274.993896, 321.0], [295.143188, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylose (delta mass: 148.0891 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S11_neg_1:scan:2169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351809", "EXTRACTSCAN": "30270", "SCANS": "30270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-7490000000-16b4509b634af38905c8"}, "peaks": [[57.0336, 115.0], [59.012901, 999.0], [63.961498, 49.0], [71.013, 68.0], [71.0495, 58.0], [72.992302, 70.0], [73.028603, 68.0], [79.956497, 119.0], [80.964401, 66.0], [83.0494, 115.0], [85.028702, 63.0], [85.065002, 49.0], [87.007896, 97.0], [87.044296, 68.0], [96.959099, 247.0], [97.065102, 51.0], [101.059898, 282.0], [109.0653, 100.0], [111.044403, 44.0], [113.023804, 49.0], [123.080498, 103.0], [125.096703, 49.0], [137.096298, 84.0], [139.076004, 49.0], [139.112, 45.0], [141.055405, 46.0], [151.076096, 44.0], [153.055099, 152.0], [165.091797, 50.0], [179.107697, 43.0], [191.107605, 44.0], [191.143799, 139.0], [193.122894, 48.0], [195.066193, 76.0], [207.139206, 59.0], [209.062302, 72.0], [209.098007, 61.0], [209.155502, 99.0], [217.050705, 63.0], [217.087494, 78.0], [219.623306, 57.0], [235.134293, 124.0], [237.113602, 277.0], [253.090607, 75.0], [253.146896, 212.0], [253.1819, 46.0], [297.0448, 90.0], [297.080688, 557.0], [297.136108, 882.0], [297.170593, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 102.0687 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:9659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351810", "EXTRACTSCAN": "30271", "SCANS": "30271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-0970000000-9386b0f3b3b276663676"}, "peaks": [[119.049599, 122.0], [127.870796, 401.0], [128.070007, 274.0], [160.845596, 142.0], [174.057999, 49.0], [190.055405, 103.0], [191.023407, 180.0], [248.126404, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 284.2728 Da; putative annotation: N/A; putative formula: C18H36O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:4920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351811", "EXTRACTSCAN": "30272", "SCANS": "30272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-9814bcf729521e6cdf21"}, "peaks": [[71.009804, 105.0], [73.013298, 105.0], [74.031601, 90.0], [87.0103, 90.0], [88.038399, 105.0], [89.0196, 105.0], [97.0327, 105.0], [98.029198, 90.0], [101.019699, 524.0], [113.021004, 105.0], [115.043999, 105.0], [119.034897, 90.0], [125.022301, 105.0], [132.0289, 210.0], [143.032898, 420.0], [155.033295, 90.0], [161.039902, 999.0], [162.042007, 210.0], [163.050705, 90.0], [163.5896, 90.0], [164.664398, 90.0], [177.030594, 90.0], [179.057693, 420.0], [180.050095, 105.0], [180.165207, 90.0], [181.056595, 210.0], [182.246201, 90.0], [221.069702, 105.0], [263.078003, 105.0], [283.264313, 90.0], [341.116394, 105.0], [625.170898, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 24.0002 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:4824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351812", "EXTRACTSCAN": "30273", "SCANS": "30273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9200000000-caaf27abea35bdad137d"}, "peaks": [[41.000702, 116.0], [59.010201, 53.0], [67.015198, 32.0], [68.8209, 11.0], [69.033203, 999.0], [71.011299, 136.0], [71.1511, 11.0], [85.0271, 42.0], [87.039703, 21.0], [95.013298, 21.0], [97.995399, 32.0], [99.045799, 11.0], [113.023804, 280.0], [115.001602, 11.0], [157.014206, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 476.3873 Da; putative annotation: N/A; putative formula: C31H48N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.443000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096965_n:scan:2393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351813", "EXTRACTSCAN": "30274", "SCANS": "30274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-6921001000-f445dee5d313ef6d7951"}, "peaks": [[50.466499, 98.0], [55.0187, 97.0], [56.483002, 104.0], [56.787498, 85.0], [59.012299, 468.0], [59.101299, 110.0], [68.893097, 109.0], [71.012299, 502.0], [72.346497, 126.0], [73.079597, 103.0], [75.454597, 115.0], [79.9561, 100.0], [89.022797, 502.0], [94.065201, 108.0], [94.074097, 113.0], [95.852402, 108.0], [98.415604, 136.0], [100.313599, 140.0], [101.022903, 588.0], [111.079903, 226.0], [113.023201, 313.0], [119.034203, 250.0], [121.028099, 193.0], [125.095703, 999.0], [143.271393, 118.0], [153.996506, 121.0], [161.044098, 140.0], [163.732605, 130.0], [171.102005, 159.0], [187.096497, 603.0], [209.118607, 213.0], [236.249405, 153.0], [249.522903, 131.0], [277.218109, 503.0], [313.063904, 132.0], [321.652191, 163.0], [355.289215, 184.0], [358.588287, 146.0], [621.500122, 170.0], [655.440918, 509.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 124.0805 Da; putative annotation: N/A; putative formula: C8H13O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T3-3-E137_IR002__203:scan:2637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351814", "EXTRACTSCAN": "30275", "SCANS": "30275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9500000000-04ef6ab01e7873be6f26"}, "peaks": [[58.204899, 77.0], [59.012299, 139.0], [69.884903, 99.0], [71.012199, 999.0], [73.027901, 414.0], [83.012199, 144.0], [85.027901, 611.0], [95.012398, 122.0], [98.067703, 96.0], [99.007401, 147.0], [101.022797, 927.0], [113.023003, 414.0], [141.073898, 92.0], [141.379501, 97.0], [168.249603, 104.0], [335.959412, 107.0], [413.2211, 129.0], [610.513916, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ARABINOSE (delta mass: 9.9948 Da; putative annotation: N/A; putative formula: H-2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "159.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:15063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351815", "EXTRACTSCAN": "30276", "SCANS": "30276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9400000000-959078d2a346b373adb1"}, "peaks": [[51.8717, 67.0], [52.363701, 76.0], [53.7813, 70.0], [57.0336, 139.0], [59.012901, 662.0], [63.668999, 82.0], [66.913696, 73.0], [71.012901, 999.0], [72.912804, 74.0], [72.992104, 118.0], [73.028503, 854.0], [75.5186, 62.0], [81.033501, 145.0], [85.028503, 780.0], [87.008003, 77.0], [87.924202, 112.0], [88.987198, 107.0], [89.023598, 171.0], [92.926903, 85.0], [95.012901, 341.0], [97.028503, 136.0], [99.007698, 102.0], [101.023499, 399.0], [103.919296, 248.0], [104.927101, 192.0], [106.942703, 89.0], [113.023499, 964.0], [115.014, 73.0], [115.0756, 154.0], [131.034302, 190.0], [132.980392, 217.0], [134.035095, 223.0], [155.798294, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 169.1114 Da; putative annotation: N/A; putative formula: C9H15NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "512.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N5_neg_1:scan:820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351816", "EXTRACTSCAN": "30277", "SCANS": "30277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4930000000-7ca694a3da868b084fa0"}, "peaks": [[50.263302, 112.0], [59.012901, 535.0], [70.556999, 118.0], [71.013199, 146.0], [79.551201, 134.0], [89.023598, 244.0], [100.039597, 999.0], [101.023399, 297.0], [112.9851, 167.0], [119.034103, 630.0], [181.714996, 158.0], [186.117493, 133.0], [191.055801, 119.0], [200.129395, 287.0], [212.729202, 123.0], [222.135605, 376.0], [262.698914, 145.0], [409.598511, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 11.0151 Da; putative annotation: N/A; putative formula: CHNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0292_3:scan:762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351817", "EXTRACTSCAN": "30278", "SCANS": "30278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-8900000000-331820f0dcba5d9eda99"}, "peaks": [[55.017399, 17.0], [57.033199, 61.0], [59.012501, 341.0], [60.991901, 32.0], [67.017502, 25.0], [68.996803, 39.0], [71.012497, 519.0], [71.014801, 20.0], [72.991798, 332.0], [73.028198, 93.0], [75.005096, 23.0], [75.007401, 404.0], [83.012497, 140.0], [84.007698, 297.0], [84.415199, 13.0], [85.028099, 97.0], [87.007401, 212.0], [88.986504, 20.0], [89.023102, 117.0], [90.966797, 180.0], [96.991699, 31.0], [99.007401, 417.0], [99.924202, 21.0], [100.021301, 119.0], [100.986603, 53.0], [101.023003, 123.0], [103.002098, 63.0], [111.007401, 259.0], [112.986504, 21.0], [115.002296, 999.0], [116.048897, 15.0], [117.017998, 117.0], [122.367302, 13.0], [124.986801, 75.0], [127.002296, 109.0], [129.018005, 295.0], [133.012802, 65.0], [142.991501, 19.0], [142.997299, 274.0], [144.0289, 193.0], [145.012894, 207.0], [154.997299, 155.0], [156.092102, 14.0], [157.013, 36.0], [159.027802, 16.0], [160.024597, 27.0], [169.013107, 28.0], [173.008301, 64.0], [175.023697, 127.0], [204.014694, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 140.0841 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351818", "EXTRACTSCAN": "30279", "SCANS": "30279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9636000000-aad90c894d401029da2c"}, "peaks": [[57.0336, 82.0], [59.012901, 205.0], [69.033401, 63.0], [71.012802, 137.0], [71.049301, 47.0], [72.991997, 210.0], [73.028503, 168.0], [75.007698, 147.0], [81.033798, 66.0], [83.049797, 54.0], [85.028297, 156.0], [87.0075, 85.0], [87.043999, 108.0], [89.023399, 84.0], [97.028297, 96.0], [97.064796, 54.0], [99.007797, 70.0], [99.043999, 193.0], [101.023201, 93.0], [109.028, 55.0], [109.065002, 102.0], [111.044403, 88.0], [113.023399, 85.0], [113.059601, 51.0], [115.038803, 113.0], [123.044601, 65.0], [125.0597, 83.0], [127.038498, 78.0], [127.075302, 67.0], [129.054504, 45.0], [139.075394, 102.0], [149.059402, 48.0], [151.075302, 78.0], [155.070297, 59.0], [160.841507, 100.0], [169.048401, 47.0], [171.067505, 52.0], [202.123093, 65.0], [220.044998, 132.0], [220.070694, 115.0], [233.969894, 45.0], [245.128601, 69.0], [271.111786, 80.0], [289.121094, 169.0], [297.097107, 93.0], [303.145203, 53.0], [315.106903, 123.0], [315.145813, 50.0], [333.116486, 999.0], [333.155701, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 2'-monophosphate (delta mass: 249.0873 Da; putative annotation: ADENOSINE; putative formula: C10H11N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:LI_pooledQC_start5:scan:186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351819", "EXTRACTSCAN": "30280", "SCANS": "30280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900010000-eebf603d55c4f259a4a3"}, "peaks": [[70.697403, 10.0], [78.954803, 246.0], [79.953201, 18.0], [92.023201, 12.0], [96.959396, 30.0], [96.968697, 95.0], [107.035599, 56.0], [110.984299, 20.0], [124.006401, 67.0], [125.034698, 22.0], [128.0345, 23.0], [134.046494, 999.0], [135.050903, 39.0], [192.990204, 23.0], [211.001007, 30.0], [259.021912, 22.0], [328.04541, 57.0], [335.064697, 28.0], [346.056396, 17.0], [460.088806, 32.0], [595.142517, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 568.2327 Da; putative annotation: N/A; putative formula: C24H38N6O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_9RF16362_NEG:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351820", "EXTRACTSCAN": "30281", "SCANS": "30281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-3901010200-4d8851a594ceedc8756e"}, "peaks": [[59.012501, 287.0], [61.439499, 49.0], [69.338898, 75.0], [71.012398, 239.0], [83.237801, 52.0], [89.023102, 471.0], [101.023102, 361.0], [113.0233, 85.0], [119.033401, 202.0], [138.524994, 67.0], [150.030899, 133.0], [165.054901, 999.0], [179.055496, 66.0], [193.331802, 62.0], [195.065506, 613.0], [195.699905, 67.0], [213.674805, 65.0], [323.666412, 58.0], [359.149109, 104.0], [371.149994, 165.0], [507.202698, 79.0], [537.209229, 349.0], [585.232178, 115.0], [699.265076, 218.0], [747.286072, 866.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 279.9246 Da; putative annotation: N/A; putative formula: C6HO11P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.981000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351821", "EXTRACTSCAN": "30282", "SCANS": "30282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9j-8693200000-ef5a818c0279e72f820b"}, "peaks": [[59.013, 77.0], [71.012802, 64.0], [75.007698, 112.0], [78.958099, 63.0], [87.007896, 37.0], [89.017097, 32.0], [89.023399, 999.0], [92.926903, 24.0], [94.9244, 24.0], [101.023499, 70.0], [105.018204, 50.0], [113.023201, 70.0], [117.018402, 45.0], [119.033897, 53.0], [135.029007, 32.0], [146.981796, 52.0], [148.979004, 32.0], [156.998505, 218.0], [157.010803, 39.0], [162.956207, 55.0], [179.054993, 59.0], [195.050598, 304.0], [201.023697, 600.0], [203.003799, 63.0], [203.022797, 53.0], [217.014893, 32.0], [219.049805, 35.0], [221.066299, 35.0], [223.007599, 49.0], [246.926697, 60.0], [247.030807, 299.0], [263.005096, 170.0], [271.344604, 24.0], [285.008514, 35.0], [291.058014, 123.0], [292.832886, 29.0], [302.990601, 25.0], [307.035614, 72.0], [323.027191, 26.0], [329.032013, 53.0], [330.801788, 28.0], [344.928589, 28.0], [347.013306, 27.0], [350.868713, 57.0], [364.849701, 27.0], [366.847595, 25.0], [381.103699, 28.0], [399.113708, 245.0], [412.784302, 35.0], [459.136505, 489.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONATE (delta mass: 143.938 Da; putative annotation: N/A; putative formula: H2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.989000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351822", "EXTRACTSCAN": "30283", "SCANS": "30283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-5957000000-262b2bdac589c4ddc90e"}, "peaks": [[59.012798, 97.0], [71.012901, 134.0], [72.991997, 55.0], [75.007698, 267.0], [78.958, 215.0], [85.028397, 89.0], [87.007896, 115.0], [89.023399, 167.0], [96.968399, 24.0], [97.028503, 47.0], [99.007301, 36.0], [101.023102, 41.0], [111.0075, 22.0], [113.023399, 186.0], [115.038597, 21.0], [117.018204, 21.0], [127.038902, 45.0], [128.0345, 107.0], [129.018494, 213.0], [129.036896, 29.0], [131.0336, 38.0], [141.018005, 45.0], [143.033905, 32.0], [145.0495, 35.0], [156.998703, 90.0], [157.061005, 24.0], [158.924698, 165.0], [158.995499, 30.0], [159.029007, 176.0], [159.076797, 162.0], [161.044495, 27.0], [172.060806, 124.0], [175.024307, 23.0], [177.039795, 83.0], [178.058502, 28.0], [189.039993, 22.0], [195.050507, 123.0], [207.050507, 43.0], [235.0457, 102.0], [241.011703, 838.0], [246.925598, 40.0], [248.915604, 30.0], [248.983002, 35.0], [279.046204, 59.0], [293.071991, 114.0], [303.069305, 26.0], [320.97641, 102.0], [321.082001, 82.0], [338.990906, 325.0], [339.092194, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 69.9691 Da; putative annotation: N/A; putative formula: C2H-2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:QC_mix_NEG_3:scan:1199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351823", "EXTRACTSCAN": "30284", "SCANS": "30284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-3a41aa5d9c27d712b2eb"}, "peaks": [[53.970699, 21.0], [61.824799, 23.0], [182.061295, 63.0], [210.092697, 137.0], [226.050598, 453.0], [254.082199, 999.0], [254.116104, 47.0], [298.071991, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 94.0181 Da; putative annotation: N/A; putative formula: C4H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS951:KV-003:scan:3012", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351824", "EXTRACTSCAN": "30285", "SCANS": "30285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-7921000000-633a4a700f7c8c8d52b1"}, "peaks": [[59.013699, 111.0], [75.008698, 44.0], [76.412003, 44.0], [78.959, 999.0], [79.081001, 44.0], [80.235901, 52.0], [81.706497, 44.0], [86.024803, 57.0], [89.024399, 408.0], [92.203796, 106.0], [94.980598, 214.0], [96.1129, 46.0], [96.969498, 762.0], [101.467697, 46.0], [111.019997, 86.0], [119.016998, 376.0], [120.987396, 60.0], [121.521103, 47.0], [128.035294, 315.0], [128.254593, 47.0], [131.044601, 52.0], [137.935303, 43.0], [143.046204, 222.0], [150.059204, 48.0], [151.107407, 55.0], [152.001297, 90.0], [152.279404, 44.0], [154.062195, 89.0], [154.947403, 741.0], [157.7379, 48.0], [165.0047, 533.0], [165.202805, 43.0], [172.957993, 85.0], [178.008102, 96.0], [182.121201, 47.0], [183.312607, 48.0], [187.242004, 46.0], [189.457001, 45.0], [192.990906, 47.0], [211.001404, 78.0], [227.032501, 306.0], [227.201904, 99.0], [286.159088, 241.0], [286.998993, 103.0], [304.169891, 78.0], [304.189606, 172.0], [304.945801, 81.0], [305.183014, 53.0], [310.036011, 65.0], [310.338287, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 174.0375 Da; putative annotation: N/A; putative formula: C6H11N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:5544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351825", "EXTRACTSCAN": "30286", "SCANS": "30286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5869000000-1bd1efba230bf77cce0f"}, "peaks": [[55.887001, 95.0], [59.3792, 89.0], [72.059402, 86.0], [73.2472, 97.0], [91.139198, 92.0], [91.9123, 140.0], [91.914703, 172.0], [109.029297, 120.0], [111.517799, 90.0], [136.457397, 103.0], [143.348999, 108.0], [148.567993, 103.0], [155.606903, 95.0], [173.045395, 231.0], [179.211105, 102.0], [191.034393, 135.0], [191.055893, 107.0], [203.703598, 98.0], [232.3293, 111.0], [236.444504, 119.0], [249.650604, 118.0], [258.680298, 138.0], [263.259888, 102.0], [281.703613, 100.0], [293.10321, 116.0], [337.092987, 999.0], [338.095612, 234.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 396.1642 Da; putative annotation: N/A; putative formula: C23H24O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_1_T10_NEG:scan:3228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351826", "EXTRACTSCAN": "30287", "SCANS": "30287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-f23547af36ed561454da"}, "peaks": [[57.0327, 113.0], [57.0331, 414.0], [57.0336, 743.0], [57.034, 999.0], [57.034401, 792.0], [57.034801, 460.0], [57.035198, 146.0], [59.012501, 217.0], [59.012901, 387.0], [59.013401, 462.0], [59.013802, 316.0], [59.014198, 157.0], [71.012299, 288.0], [71.012901, 520.0], [71.013496, 697.0], [71.014099, 552.0], [71.014603, 320.0], [71.015198, 107.0], [73.029297, 127.0], [73.0299, 117.0], [75.007599, 145.0], [75.008202, 185.0], [75.008904, 170.0], [75.009499, 113.0], [85.027802, 108.0], [85.028503, 226.0], [85.029198, 371.0], [85.029999, 362.0], [85.030701, 169.0], [101.022797, 172.0], [101.023804, 359.0], [101.024696, 404.0], [101.025703, 274.0], [101.026604, 108.0], [113.024101, 121.0], [113.0252, 106.0], [119.034599, 112.0], [125.023003, 121.0], [125.024399, 129.0], [161.0439, 114.0], [161.045898, 132.0], [161.047806, 107.0], [167.656296, 114.0], [183.658295, 108.0], [251.107193, 144.0], [251.110901, 223.0], [251.1147, 239.0], [251.1185, 177.0], [469.151794, 106.0], [469.161407, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 316.1676 Da; putative annotation: N/A; putative formula: C19H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ156_neg_1:scan:2349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351827", "EXTRACTSCAN": "30288", "SCANS": "30288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9611110000-fccd72dd8d25e51eb957"}, "peaks": [[57.0336, 389.0], [59.012798, 659.0], [71.012901, 169.0], [72.992104, 516.0], [73.028603, 335.0], [75.007698, 210.0], [78.917503, 149.0], [80.964104, 194.0], [83.049301, 248.0], [85.028503, 301.0], [87.007797, 455.0], [87.044197, 163.0], [95.049599, 220.0], [96.959198, 430.0], [97.028099, 219.0], [97.065002, 153.0], [99.0439, 166.0], [107.048897, 125.0], [109.065002, 153.0], [111.044296, 255.0], [111.0811, 126.0], [113.023499, 166.0], [116.927399, 429.0], [121.065002, 142.0], [123.0439, 134.0], [123.080498, 150.0], [135.080704, 160.0], [137.060196, 138.0], [137.095703, 143.0], [139.076004, 193.0], [149.060898, 127.0], [149.096695, 152.0], [151.075607, 141.0], [153.091293, 155.0], [163.113205, 142.0], [165.091293, 166.0], [175.112305, 132.0], [177.091705, 163.0], [215.107895, 129.0], [218.175995, 492.0], [218.201508, 256.0], [245.154999, 144.0], [303.148895, 153.0], [315.160706, 177.0], [333.170593, 151.0], [359.184814, 185.0], [403.215698, 153.0], [447.2005, 276.0], [465.20639, 200.0], [509.205688, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 294.131 Da; putative annotation: N/A; putative formula: C12H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run640:scan:1414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351828", "EXTRACTSCAN": "30289", "SCANS": "30289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1890600000-70e0b8e4e0f5f9b92943"}, "peaks": [[71.013702, 110.0], [72.017097, 17.0], [73.029404, 57.0], [83.013802, 51.0], [85.029404, 69.0], [86.032799, 17.0], [89.024399, 32.0], [93.034599, 24.0], [99.008698, 28.0], [101.024399, 133.0], [102.027802, 33.0], [103.028603, 26.0], [107.013901, 41.0], [109.029503, 27.0], [113.024498, 68.0], [114.027802, 18.0], [124.016701, 17.0], [125.024399, 463.0], [133.029602, 24.0], [139.0401, 19.0], [149.024399, 25.0], [151.003693, 199.0], [152.011597, 60.0], [153.019394, 64.0], [161.045593, 40.0], [169.014297, 17.0], [172.052994, 37.0], [173.060898, 90.0], [175.003693, 23.0], [175.039993, 26.0], [177.055695, 50.0], [178.998596, 118.0], [181.014297, 22.0], [201.055801, 35.0], [202.078796, 66.0], [215.071396, 150.0], [241.050705, 23.0], [243.066299, 42.0], [259.061188, 593.0], [269.045685, 59.0], [269.103088, 61.0], [270.106506, 39.0], [271.108398, 85.0], [283.06131, 78.0], [287.056091, 593.0], [301.071808, 29.0], [401.145386, 99.0], [402.148804, 71.0], [403.150696, 999.0], [421.114105, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 25.9156 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.936000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP1009_1_Neg_RP:scan:4161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351829", "EXTRACTSCAN": "30290", "SCANS": "30290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-9500000000-6ac2aae3249a7fa91b6a"}, "peaks": [[50.882801, 101.0], [54.011398, 114.0], [58.880001, 115.0], [65.014603, 140.0], [66.009697, 136.0], [67.4748, 116.0], [68.329697, 127.0], [72.849701, 115.0], [73.316002, 133.0], [79.810501, 107.0], [99.926598, 999.0], [110.028801, 137.0], [116.928703, 912.0], [123.976601, 128.0], [135.013107, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 234.1526 Da; putative annotation: N/A; putative formula: C9H24N4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060139:scan:3611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351830", "EXTRACTSCAN": "30291", "SCANS": "30291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0119100000-a17812c47ab56ce3b848"}, "peaks": [[129.106796, 12.0], [157.094894, 37.0], [175.0354, 75.0], [177.233704, 16.0], [193.110001, 38.0], [233.043793, 15.0], [249.143997, 16.0], [250.254807, 21.0], [251.181793, 149.0], [252.140701, 20.0], [253.010101, 14.0], [263.217896, 12.0], [291.3367, 14.0], [309.177307, 12.0], [347.305786, 12.0], [367.232605, 66.0], [368.138092, 18.0], [382.15451, 78.0], [383.151398, 999.0], [384.144714, 128.0], [391.034393, 25.0], [408.063385, 72.0], [409.177399, 96.0], [410.230591, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 231.0531 Da; putative annotation: N/A; putative formula: C12H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_3:scan:797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351831", "EXTRACTSCAN": "30292", "SCANS": "30292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0le9-9512000000-0c23ec720e7ef8e07201"}, "peaks": [[55.017799, 249.0], [57.033501, 186.0], [59.012798, 228.0], [65.002403, 325.0], [67.018097, 87.0], [68.997101, 180.0], [69.0336, 949.0], [71.012802, 299.0], [72.992203, 131.0], [73.028702, 269.0], [81.033401, 262.0], [83.012901, 999.0], [85.028397, 204.0], [87.007599, 139.0], [87.044098, 153.0], [95.012802, 145.0], [97.028297, 138.0], [99.044098, 90.0], [101.023499, 342.0], [107.0495, 96.0], [109.028603, 498.0], [109.065102, 84.0], [111.044098, 146.0], [113.0233, 460.0], [117.018097, 179.0], [123.043602, 84.0], [124.039001, 125.0], [125.023499, 103.0], [127.039101, 85.0], [135.080307, 90.0], [138.055405, 112.0], [141.054901, 93.0], [145.050293, 102.0], [159.080994, 104.0], [161.096893, 99.0], [175.112198, 119.0], [201.092102, 112.0], [201.127396, 183.0], [203.106903, 88.0], [227.106903, 120.0], [245.118896, 148.0], [263.131287, 123.0], [289.109802, 185.0], [289.146515, 100.0], [307.1203, 270.0], [307.157104, 105.0], [333.099915, 125.0], [349.131409, 90.0], [351.105804, 491.0], [351.147614, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 390.0964 Da; putative annotation: N/A; putative formula: C20H14N4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096992_n:scan:1060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351832", "EXTRACTSCAN": "30293", "SCANS": "30293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100100000-d23131de8cf0bb8ad5cb"}, "peaks": [[52.649899, 17.0], [54.660702, 16.0], [56.180901, 17.0], [59.012501, 999.0], [67.282097, 18.0], [70.073402, 19.0], [71.012299, 113.0], [73.201103, 19.0], [80.963501, 29.0], [85.027802, 26.0], [89.023102, 147.0], [96.958801, 208.0], [112.9841, 25.0], [123.043404, 20.0], [137.023193, 33.0], [138.969803, 31.0], [167.034302, 62.0], [176.074905, 21.0], [179.069901, 23.0], [179.146301, 21.0], [195.066605, 30.0], [197.044998, 48.0], [237.846893, 20.0], [246.699905, 22.0], [249.628204, 22.0], [269.049408, 39.0], [326.993805, 26.0], [329.071899, 25.0], [389.091797, 58.0], [404.149109, 79.0], [419.172394, 71.0], [431.53299, 24.0], [449.112396, 63.0], [505.361115, 25.0], [509.132812, 54.0], [569.155029, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 214.1929 Da; putative annotation: N/A; putative formula: C13H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.249000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351833", "EXTRACTSCAN": "30294", "SCANS": "30294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9304000000-14dea8b577803fd7dc8c"}, "peaks": [[51.148998, 48.0], [59.0131, 999.0], [67.047501, 57.0], [71.013199, 145.0], [78.822304, 65.0], [85.028801, 77.0], [85.760002, 72.0], [101.024101, 282.0], [113.0243, 81.0], [146.000397, 67.0], [161.045593, 122.0], [195.169098, 74.0], [230.346298, 68.0], [333.262909, 257.0], [347.24411, 405.0], [359.040802, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 88.053 Da; putative annotation: N/A; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep3:scan:1626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351834", "EXTRACTSCAN": "30295", "SCANS": "30295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003s-9434000000-5e52c47175e790a95a7e"}, "peaks": [[59.013599, 90.0], [71.013901, 116.0], [72.993103, 89.0], [73.029404, 89.0], [75.008904, 241.0], [78.959198, 661.0], [79.957397, 81.0], [80.965302, 321.0], [85.029503, 79.0], [87.008904, 194.0], [91.040001, 80.0], [92.928001, 159.0], [94.925102, 94.0], [96.960197, 999.0], [96.969704, 304.0], [99.008904, 66.0], [101.024399, 107.0], [105.019302, 114.0], [110.985199, 97.0], [113.024399, 78.0], [122.9757, 99.0], [123.092796, 87.0], [129.019501, 87.0], [138.970703, 114.0], [152.986694, 247.0], [152.996002, 67.0], [153.1035, 68.0], [156.939301, 216.0], [163.087799, 93.0], [175.087708, 62.0], [181.098602, 84.0], [182.997101, 172.0], [193.098495, 102.0], [210.1008, 62.0], [211.108795, 103.0], [225.008499, 148.0], [225.124207, 143.0], [238.879105, 73.0], [238.986496, 75.0], [239.103699, 109.0], [243.135406, 133.0], [269.114899, 130.0], [273.026093, 261.0], [277.050903, 78.0], [287.125488, 62.0], [295.063995, 160.0], [313.026215, 133.0], [331.034607, 999.0], [331.070587, 433.0], [331.101807, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 55.9887 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:2323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351835", "EXTRACTSCAN": "30296", "SCANS": "30296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9400000000-66c5b90edd20e88174e3"}, "peaks": [[57.034302, 25.0], [59.013699, 245.0], [61.0518, 12.0], [70.796204, 15.0], [71.014, 195.0], [72.424797, 15.0], [72.993301, 126.0], [74.815201, 17.0], [75.008904, 999.0], [76.012001, 15.0], [76.944603, 13.0], [87.009102, 37.0], [89.024902, 18.0], [90.642998, 16.0], [99.009499, 26.0], [111.794899, 16.0], [129.020599, 101.0], [195.051605, 701.0], [196.055801, 32.0], [271.321411, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 260.1783 Da; putative annotation: N/A; putative formula: C10H24N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ130_neg_1:scan:3212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351836", "EXTRACTSCAN": "30297", "SCANS": "30297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ukj-9311200000-eb9409be9b66e19ed626"}, "peaks": [[52.6665, 156.0], [57.033501, 333.0], [59.012699, 664.0], [65.921898, 164.0], [71.012802, 251.0], [72.991997, 533.0], [73.028397, 533.0], [76.124001, 166.0], [78.9179, 268.0], [79.956802, 201.0], [80.915901, 342.0], [80.964104, 403.0], [83.049202, 177.0], [85.028397, 358.0], [85.064499, 225.0], [87.007599, 477.0], [87.043999, 209.0], [89.673599, 169.0], [95.049301, 292.0], [96.959099, 999.0], [97.028099, 170.0], [99.007896, 195.0], [99.044197, 238.0], [111.044296, 298.0], [113.059402, 266.0], [116.927399, 216.0], [121.064697, 190.0], [123.080902, 226.0], [125.023499, 226.0], [125.059502, 226.0], [126.903999, 409.0], [137.096298, 209.0], [139.038605, 174.0], [139.074997, 292.0], [149.059296, 223.0], [177.128204, 189.0], [179.108002, 198.0], [221.853607, 307.0], [245.117996, 203.0], [249.187195, 161.0], [259.174011, 173.0], [303.161499, 225.0], [303.195312, 218.0], [321.209412, 222.0], [365.233398, 221.0], [409.174805, 294.0], [417.194885, 250.0], [453.122589, 250.0], [453.156799, 491.0], [453.225098, 920.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 178.0631 Da; putative annotation: N/A; putative formula: C10H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P11_NEG:scan:2122", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351837", "EXTRACTSCAN": "30298", "SCANS": "30298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avj-9302000000-d752f71531512ad81d93"}, "peaks": [[52.609798, 123.0], [55.017601, 203.0], [58.0047, 528.0], [59.012501, 999.0], [69.613998, 543.0], [71.012497, 814.0], [73.028, 290.0], [77.759399, 105.0], [83.012497, 470.0], [85.999901, 126.0], [89.023201, 176.0], [94.755096, 105.0], [96.776901, 165.0], [96.782402, 166.0], [97.028397, 152.0], [99.0075, 392.0], [101.023003, 472.0], [107.085403, 148.0], [107.158798, 134.0], [113.0233, 139.0], [115.038399, 453.0], [119.033302, 244.0], [125.095703, 175.0], [137.023407, 164.0], [151.075699, 176.0], [194.361099, 108.0], [195.064606, 107.0], [201.886505, 116.0], [231.106705, 109.0], [271.0448, 276.0], [301.164612, 337.0], [308.357605, 116.0], [345.154205, 768.0], [389.147705, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 82.0782 Da; putative annotation: N/A; putative formula: C6H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:19_AA_ester_V70_F3_phosphite:scan:1081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351838", "EXTRACTSCAN": "30299", "SCANS": "30299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9860000000-80a4ee81e0d8c11d9f01"}, "peaks": [[44.998001, 72.0], [45.961201, 33.0], [47.836899, 32.0], [48.558601, 37.0], [57.0345, 47.0], [59.013599, 649.0], [71.013702, 116.0], [71.015701, 31.0], [72.8144, 33.0], [72.992897, 99.0], [80.9291, 33.0], [81.034599, 40.0], [82.305397, 31.0], [83.050003, 127.0], [84.0215, 38.0], [99.081299, 105.0], [110.037003, 35.0], [113.097, 101.0], [115.039902, 48.0], [126.672401, 30.0], [127.112801, 51.0], [129.091995, 94.0], [137.096893, 138.0], [139.112396, 130.0], [145.885803, 37.0], [147.117493, 50.0], [153.128296, 48.0], [155.107697, 211.0], [165.128403, 153.0], [167.107697, 181.0], [169.953903, 36.0], [173.467804, 47.0], [212.222, 35.0], [227.128906, 130.0], [245.139496, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 42.9898 Da; putative annotation: N/A; putative formula: CHNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "168.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC07_Hilic_neg:scan:1541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351839", "EXTRACTSCAN": "30300", "SCANS": "30300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017j-8900000000-fd8a5985dac5c319ba94"}, "peaks": [[65.014297, 89.0], [66.002502, 151.0], [66.009697, 140.0], [68.015099, 108.0], [69.011101, 217.0], [70.0103, 167.0], [72.0103, 58.0], [72.992203, 29.0], [73.041, 24.0], [80.012703, 12.0], [81.942101, 50.0], [81.955399, 369.0], [82.028801, 87.0], [82.036903, 19.0], [83.025597, 314.0], [84.010002, 38.0], [85.034302, 89.0], [86.025902, 179.0], [93.006599, 40.0], [95.025398, 80.0], [96.019699, 243.0], [97.003998, 136.0], [97.022697, 305.0], [97.045601, 115.0], [97.996201, 20.0], [98.006897, 27.0], [98.0215, 68.0], [107.032097, 57.0], [111.022301, 102.0], [120.0196, 30.0], [121.930702, 15.0], [123.0261, 15.0], [124.015198, 406.0], [124.039703, 31.0], [125.018898, 999.0], [126.0289, 62.0], [132.873901, 48.0], [134.035706, 16.0], [140.022903, 16.0], [141.023605, 188.0], [149.972794, 202.0], [150.033997, 126.0], [168.023895, 810.0], [168.046097, 223.0], [168.056793, 89.0], [168.069595, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 66.0379 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1027", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351840", "EXTRACTSCAN": "30301", "SCANS": "30301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9521200000-0ca94fda6be656cfdaca"}, "peaks": [[57.033501, 126.0], [59.012901, 518.0], [66.021202, 99.0], [69.033302, 148.0], [71.012604, 292.0], [72.991997, 484.0], [73.028603, 575.0], [75.007599, 335.0], [79.177101, 120.0], [83.049103, 146.0], [85.028603, 469.0], [87.0075, 377.0], [89.023102, 163.0], [97.028397, 256.0], [97.065201, 125.0], [99.007599, 105.0], [99.044098, 336.0], [101.023399, 322.0], [109.028099, 144.0], [110.023399, 182.0], [111.043999, 273.0], [112.039497, 154.0], [113.023102, 285.0], [115.038597, 175.0], [116.972198, 102.0], [118.066101, 98.0], [124.039703, 112.0], [125.0233, 141.0], [125.059097, 133.0], [125.872002, 92.0], [126.0186, 130.0], [127.0392, 194.0], [129.055405, 94.0], [137.059906, 113.0], [153.0914, 108.0], [163.074402, 110.0], [176.071396, 123.0], [209.093002, 152.0], [210.075394, 112.0], [219.462097, 218.0], [219.488205, 636.0], [300.661987, 129.0], [331.130615, 154.0], [361.145203, 181.0], [363.110107, 173.0], [371.133606, 193.0], [389.133087, 123.0], [407.099396, 211.0], [407.146393, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 256.1071 Da; putative annotation: N/A; putative formula: C12H12N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5019", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351841", "EXTRACTSCAN": "30302", "SCANS": "30302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9810300000-7012175d8950aea31e8b"}, "peaks": [[58.966202, 111.0], [59.012901, 634.0], [59.042099, 104.0], [61.987202, 114.0], [71.012802, 346.0], [73.666603, 101.0], [79.5811, 98.0], [83.533302, 96.0], [89.023499, 999.0], [96.990303, 104.0], [101.0233, 221.0], [102.669998, 112.0], [107.386497, 101.0], [111.018204, 120.0], [113.023102, 159.0], [116.070503, 156.0], [118.049797, 147.0], [119.033501, 159.0], [127.050301, 232.0], [128.034302, 663.0], [131.0336, 132.0], [146.045395, 110.0], [164.071304, 134.0], [221.734802, 182.0], [239.104706, 96.0], [243.134598, 211.0], [256.822815, 109.0], [405.184113, 664.0], [405.265106, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Acerogenin G (delta mass: 101.0474 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "398.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:21_22_A_NEG:scan:5720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351842", "EXTRACTSCAN": "30303", "SCANS": "30303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0904000000-e21d57cea87b0c10b1f3"}, "peaks": [[83.050301, 124.0], [164.084305, 95.0], [179.107605, 72.0], [191.107803, 847.0], [192.111206, 815.0], [193.087204, 263.0], [193.122299, 131.0], [194.082306, 799.0], [195.085693, 604.0], [205.086899, 258.0], [206.093903, 53.0], [297.152313, 90.0], [326.18869, 138.0], [333.115997, 71.0], [335.116913, 73.0], [337.219788, 111.0], [370.178009, 999.0], [381.206696, 266.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 362.1733 Da; putative annotation: N/A; putative formula: C13H26N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F5_neg_1:scan:2976", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351843", "EXTRACTSCAN": "30304", "SCANS": "30304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9800000000-0effcf81eae7010b6bf6"}, "peaks": [[55.017899, 129.0], [57.0336, 179.0], [59.012798, 241.0], [71.012802, 236.0], [72.991997, 423.0], [73.028503, 999.0], [75.007797, 220.0], [79.956299, 428.0], [80.964203, 572.0], [81.0336, 177.0], [83.012901, 214.0], [85.028397, 246.0], [87.007797, 331.0], [95.049301, 174.0], [97.028397, 286.0], [99.007698, 166.0], [99.044296, 153.0], [101.023201, 160.0], [107.0495, 177.0], [109.028503, 149.0], [111.007698, 252.0], [111.044502, 145.0], [113.023102, 254.0], [113.059799, 184.0], [115.919899, 124.0], [116.927299, 129.0], [121.065102, 187.0], [123.044296, 175.0], [125.023804, 121.0], [129.0186, 133.0], [135.044006, 136.0], [135.080307, 125.0], [137.059601, 136.0], [139.0392, 242.0], [147.044098, 127.0], [149.059799, 184.0], [151.039001, 182.0], [151.075806, 132.0], [153.054398, 202.0], [157.0495, 137.0], [161.059204, 147.0], [165.055496, 133.0], [177.055298, 118.0], [177.091202, 173.0], [181.049301, 119.0], [189.091705, 163.0], [226.077606, 127.0], [361.169006, 124.0], [403.178497, 136.0], [555.206604, 486.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 318.1114 Da; putative annotation: N/A; putative formula: C18H22OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351844", "EXTRACTSCAN": "30305", "SCANS": "30305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-8940010000-11836197893b94dd1331"}, "peaks": [[57.0336, 240.0], [59.012699, 377.0], [71.012703, 149.0], [72.991898, 470.0], [73.028397, 457.0], [75.007698, 246.0], [83.012703, 144.0], [85.028397, 220.0], [87.007599, 270.0], [87.043602, 170.0], [95.545197, 142.0], [97.028397, 276.0], [99.0075, 204.0], [101.023102, 297.0], [106.300697, 132.0], [107.048698, 170.0], [109.828598, 119.0], [111.044197, 144.0], [112.984596, 127.0], [116.9272, 404.0], [119.870598, 144.0], [123.043602, 149.0], [125.023102, 141.0], [137.060806, 170.0], [141.054001, 138.0], [151.075607, 151.0], [153.054596, 141.0], [160.841599, 443.0], [161.060593, 158.0], [162.839005, 141.0], [165.055206, 165.0], [165.382401, 139.0], [169.050507, 122.0], [195.916306, 132.0], [203.071106, 167.0], [207.265305, 129.0], [217.086105, 200.0], [219.604294, 999.0], [257.081787, 158.0], [257.115387, 141.0], [287.455414, 125.0], [317.100098, 134.0], [353.634308, 145.0], [500.648193, 146.0], [511.152496, 198.0], [511.19281, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 78.0468 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351845", "EXTRACTSCAN": "30306", "SCANS": "30306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9602000000-6976efb19365b3d46751"}, "peaks": [[53.789501, 98.0], [57.0336, 308.0], [59.012901, 442.0], [62.599998, 90.0], [71.012901, 184.0], [72.992302, 256.0], [73.028503, 312.0], [85.028702, 148.0], [87.007599, 999.0], [95.049103, 152.0], [97.064796, 218.0], [99.044098, 187.0], [99.747002, 101.0], [111.007599, 185.0], [111.044403, 98.0], [111.080597, 115.0], [113.0233, 157.0], [113.059998, 148.0], [115.039299, 112.0], [116.928001, 335.0], [121.064796, 91.0], [127.039299, 282.0], [143.034393, 110.0], [143.070801, 135.0], [158.938705, 117.0], [159.065399, 109.0], [164.338196, 106.0], [181.113297, 101.0], [199.006897, 200.0], [220.727905, 240.0], [303.16449, 110.0], [303.278687, 116.0], [327.145111, 120.0], [345.079193, 130.0], [345.116302, 509.0], [345.160797, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-TAGATOSE (delta mass: 34.9643 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:C6_Hand_swab_Peach_Peach2:scan:16", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351846", "EXTRACTSCAN": "30307", "SCANS": "30307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f92-9600000000-868fc98e51c174cff290"}, "peaks": [[59.013199, 336.0], [71.0131, 342.0], [78.918602, 84.0], [78.958603, 567.0], [80.9161, 35.0], [85.028801, 27.0], [87.008301, 62.0], [89.0242, 411.0], [89.029701, 17.0], [94.924797, 182.0], [94.980904, 134.0], [96.959702, 69.0], [96.969597, 49.0], [99.0196, 999.0], [101.0243, 118.0], [102.056, 33.0], [104.035301, 16.0], [112.923203, 36.0], [113.024498, 102.0], [114.056099, 16.0], [119.0345, 53.0], [122.894501, 39.0], [126.055496, 42.0], [126.904198, 356.0], [128.035797, 14.0], [131.082306, 49.0], [137.035599, 16.0], [140.012299, 304.0], [143.035095, 27.0], [146.046295, 36.0], [146.866806, 13.0], [149.964294, 51.0], [149.981201, 13.0], [151.978394, 15.0], [152.996597, 89.0], [153.999405, 16.0], [154.011902, 303.0], [154.0625, 225.0], [161.046295, 15.0], [175.997406, 31.0], [177.957993, 125.0], [177.993805, 58.0], [179.057098, 57.0], [183.925003, 80.0], [186.027206, 32.0], [186.896698, 29.0], [213.936203, 17.0], [213.968903, 45.0], [214.048904, 213.0], [214.083298, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GUANOSINE 5'-MONOPHOSPHATE (delta mass: 407.0241 Da; putative annotation: N/A; putative formula: C16H13N3O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "769.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_QCmix_Neg_MS2_rep1:scan:348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351847", "EXTRACTSCAN": "30308", "SCANS": "30308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9112100000-e9e895bf747ba8d8ca46"}, "peaks": [[56.954399, 42.0], [57.830898, 52.0], [57.851501, 53.0], [60.143398, 57.0], [62.505299, 51.0], [62.572102, 60.0], [65.133499, 49.0], [65.153198, 48.0], [67.895103, 54.0], [76.1791, 50.0], [78.958, 999.0], [103.075996, 60.0], [131.574707, 47.0], [135.958801, 41.0], [179.904602, 45.0], [211.001099, 89.0], [232.862503, 54.0], [296.68399, 46.0], [303.502686, 129.0], [343.0867, 48.0], [362.050995, 184.0], [366.022308, 65.0], [459.581696, 50.0], [485.980408, 276.0], [511.029785, 51.0], [710.572876, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 174.0688 Da; putative annotation: N/A; putative formula: C4H10N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N5_neg_1:scan:1090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351848", "EXTRACTSCAN": "30309", "SCANS": "30309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9411000000-1d70062828910af554a9"}, "peaks": [[57.0336, 152.0], [59.012798, 999.0], [69.508904, 83.0], [71.012802, 130.0], [72.992302, 124.0], [73.028503, 203.0], [78.917999, 201.0], [79.9562, 159.0], [80.915901, 85.0], [80.964104, 222.0], [85.028503, 223.0], [85.406502, 73.0], [87.008003, 175.0], [87.044197, 107.0], [95.049202, 117.0], [96.959198, 101.0], [97.028503, 108.0], [97.064697, 100.0], [99.044403, 173.0], [101.023399, 124.0], [111.044502, 144.0], [113.023804, 117.0], [115.038803, 92.0], [125.059998, 117.0], [133.064499, 101.0], [135.081802, 83.0], [137.024094, 88.0], [137.059601, 111.0], [139.039505, 103.0], [161.256607, 85.0], [163.074997, 117.0], [165.091797, 125.0], [177.090897, 89.0], [179.069794, 104.0], [183.837997, 98.0], [191.070602, 109.0], [204.445206, 88.0], [205.748001, 90.0], [221.990601, 108.0], [222.011093, 174.0], [233.117599, 84.0], [383.087585, 189.0], [383.133698, 339.0], [383.180206, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 226.0251 Da; putative annotation: N/A; putative formula: C7H15O2PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:3344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351849", "EXTRACTSCAN": "30310", "SCANS": "30310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-9720000000-20e84671ab9d4fd7bdb7"}, "peaks": [[34.966801, 999.0], [44.993599, 73.0], [58.004902, 85.0], [58.8363, 73.0], [59.0121, 255.0], [66.4179, 73.0], [71.015404, 170.0], [73.028603, 73.0], [81.028503, 73.0], [85.027397, 170.0], [87.005997, 340.0], [89.023201, 488.0], [95.046402, 73.0], [95.497704, 73.0], [97.026802, 73.0], [101.023598, 255.0], [111.0112, 73.0], [113.020599, 426.0], [115.027, 73.0], [119.037598, 85.0], [125.015602, 73.0], [126.902, 73.0], [129.009995, 85.0], [131.037201, 85.0], [140.587402, 73.0], [143.029099, 85.0], [147.031693, 73.0], [149.047699, 73.0], [151.063599, 73.0], [155.034607, 73.0], [157.048203, 73.0], [159.037506, 73.0], [161.0448, 170.0], [173.016006, 170.0], [174.988403, 85.0], [179.059006, 85.0], [182.090103, 73.0], [189.035294, 85.0], [194.980499, 73.0], [217.002899, 340.0], [218.043396, 73.0], [219.073898, 73.0], [221.150604, 73.0], [281.018707, 73.0], [285.019012, 73.0], [287.125, 73.0], [292.902405, 73.0], [295.114594, 73.0], [374.988098, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 640.1627 Da; putative annotation: N/A; putative formula: C32H34O10P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run223:scan:2688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351850", "EXTRACTSCAN": "30311", "SCANS": "30311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9401000000-6ea55d3103cc337847fe"}, "peaks": [[58.005299, 68.0], [59.013199, 340.0], [71.013397, 253.0], [72.992798, 117.0], [73.028999, 24.0], [76.7677, 21.0], [79.956902, 37.0], [83.1008, 21.0], [89.0242, 999.0], [90.323097, 22.0], [96.959999, 513.0], [99.008797, 28.0], [117.019402, 809.0], [123.045197, 26.0], [135.008698, 24.0], [135.0298, 97.0], [138.9711, 25.0], [148.984802, 20.0], [149.045197, 60.0], [159.511597, 24.0], [161.008896, 93.0], [221.030106, 73.0], [321.392792, 27.0], [365.055298, 311.0], [501.284912, 24.0], [756.980225, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 115.9744 Da; putative annotation: N/A; putative formula: C3O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:6279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351851", "EXTRACTSCAN": "30312", "SCANS": "30312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2490000000-e7e8a37404e297161eb1"}, "peaks": [[56.732899, 28.0], [56.896, 25.0], [58.644501, 26.0], [59.101299, 25.0], [60.833099, 28.0], [66.236801, 29.0], [67.207397, 28.0], [71.685898, 23.0], [75.073097, 27.0], [78.552498, 32.0], [79.993103, 26.0], [82.724602, 29.0], [87.439796, 30.0], [96.504799, 30.0], [97.029297, 54.0], [108.175003, 38.0], [109.051399, 37.0], [112.283302, 38.0], [114.220398, 31.0], [117.089401, 29.0], [130.262695, 29.0], [134.806305, 29.0], [145.030304, 31.0], [149.702606, 29.0], [151.039795, 37.0], [161.024704, 42.0], [162.451202, 32.0], [177.019501, 39.0], [182.343307, 31.0], [191.0354, 142.0], [192.039505, 37.0], [193.920105, 34.0], [195.4953, 36.0], [207.029205, 64.0], [207.2453, 35.0], [219.030396, 57.0], [234.564102, 34.0], [235.024994, 66.0], [249.230896, 31.0], [259.680511, 37.0], [263.019501, 999.0], [264.023987, 101.0], [307.009888, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 295.1601 Da; putative annotation: N/A; putative formula: C18H22N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "488.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_C_1_NEG_C18:scan:10415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351852", "EXTRACTSCAN": "30313", "SCANS": "30313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-7921100000-44bb7b8a5fbaa2e040ae"}, "peaks": [[57.0345, 344.0], [59.013599, 540.0], [59.331001, 163.0], [69.595398, 153.0], [71.013702, 317.0], [72.992996, 161.0], [75.008797, 422.0], [85.029404, 635.0], [87.008904, 179.0], [95.014099, 249.0], [96.959999, 386.0], [100.933403, 472.0], [104.691902, 186.0], [113.0243, 999.0], [114.028, 220.0], [116.928497, 493.0], [117.616699, 195.0], [127.007797, 227.0], [149.332703, 225.0], [149.343506, 385.0], [154.944901, 217.0], [193.035004, 177.0], [194.674103, 200.0], [224.062393, 415.0], [224.564697, 184.0], [297.137909, 256.0], [298.139801, 341.0], [351.164612, 482.0], [421.15509, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 116.0476 Da; putative annotation: N/A; putative formula: C5H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351853", "EXTRACTSCAN": "30314", "SCANS": "30314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pi0-9623000000-44762a75669dd06e04ec"}, "peaks": [[57.033699, 94.0], [59.012901, 302.0], [59.404999, 52.0], [69.033699, 114.0], [71.012802, 365.0], [71.049202, 59.0], [72.992104, 307.0], [73.028503, 378.0], [75.007698, 141.0], [83.012802, 128.0], [83.049202, 79.0], [85.028603, 238.0], [87.007698, 324.0], [87.044197, 68.0], [89.023499, 98.0], [93.033203, 54.0], [97.028702, 150.0], [97.0653, 53.0], [99.007698, 117.0], [99.044098, 171.0], [100.987, 445.0], [101.023399, 368.0], [103.0392, 55.0], [108.045197, 56.0], [111.044098, 188.0], [113.023804, 84.0], [115.002998, 61.0], [115.039398, 79.0], [122.060997, 69.0], [123.044502, 96.0], [125.024902, 74.0], [127.039703, 132.0], [129.018799, 107.0], [136.040604, 59.0], [145.012802, 57.0], [146.766602, 58.0], [147.081497, 65.0], [153.055298, 79.0], [155.033905, 72.0], [161.081894, 58.0], [173.045395, 104.0], [183.072006, 66.0], [220.377502, 182.0], [220.403793, 131.0], [263.104309, 149.0], [263.139587, 134.0], [289.091003, 70.0], [289.124908, 118.0], [307.099213, 999.0], [307.134399, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 16.7782 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.839000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_11:scan:3937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351854", "EXTRACTSCAN": "30315", "SCANS": "30315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fgc-6900000000-7401f536dc73ac070d44"}, "peaks": [[52.080101, 54.0], [53.380699, 46.0], [57.406601, 47.0], [59.0126, 347.0], [59.474998, 47.0], [71.008499, 77.0], [71.012604, 531.0], [71.025703, 60.0], [73.028503, 195.0], [80.963997, 50.0], [85.028, 94.0], [87.0075, 184.0], [87.044197, 76.0], [89.023201, 618.0], [92.918999, 182.0], [92.994301, 84.0], [97.028503, 80.0], [101.0233, 722.0], [113.023201, 107.0], [119.033897, 138.0], [132.989197, 57.0], [135.044098, 240.0], [136.9086, 188.0], [138.055099, 69.0], [143.863297, 81.0], [144.870407, 653.0], [160.985107, 86.0], [161.000793, 54.0], [161.214096, 63.0], [163.060104, 99.0], [178.993301, 118.0], [179.011703, 85.0], [179.036407, 75.0], [179.055496, 112.0], [179.839493, 999.0], [180.0271, 69.0], [180.064499, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 186.0499 Da; putative annotation: N/A; putative formula: C4H6N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_11LM_BESC-133-Corv-LM_2_Rg70to1050-CE102040-leaf-S1_Run138:scan:4130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351855", "EXTRACTSCAN": "30316", "SCANS": "30316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3692000000-a513773980f56ff4b3a8"}, "peaks": [[59.013199, 73.0], [71.013298, 106.0], [85.029099, 23.0], [87.008499, 13.0], [89.024101, 155.0], [95.014099, 14.0], [101.024399, 126.0], [103.026299, 17.0], [113.024498, 72.0], [119.034798, 93.0], [121.050598, 104.0], [129.041794, 57.0], [141.016602, 13.0], [143.034607, 29.0], [161.045593, 83.0], [179.056107, 77.0], [283.103394, 999.0], [305.085388, 123.0], [365.105713, 90.0], [365.178802, 47.0], [365.265594, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 102.0333 Da; putative annotation: 3-Deoxytetronic acid - 40.0 eV; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:3094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351856", "EXTRACTSCAN": "30317", "SCANS": "30317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9400000000-a70382f30c992f36cafa"}, "peaks": [[44.996101, 65.0], [51.025799, 65.0], [57.032501, 65.0], [57.971401, 65.0], [59.012901, 566.0], [60.134499, 65.0], [60.6073, 65.0], [61.516602, 65.0], [61.984901, 65.0], [68.996201, 65.0], [71.011597, 303.0], [73.029503, 303.0], [73.404701, 65.0], [75.007599, 65.0], [75.470802, 65.0], [83.012398, 65.0], [84.023201, 65.0], [85.0271, 999.0], [87.012299, 76.0], [93.026398, 65.0], [95.011803, 151.0], [96.990501, 76.0], [101.0205, 76.0], [110.672096, 65.0], [112.800797, 65.0], [113.023399, 303.0], [115.001198, 151.0], [117.942001, 65.0], [119.951401, 65.0], [123.040199, 65.0], [128.033096, 65.0], [129.019394, 76.0], [138.998703, 76.0], [148.996094, 65.0], [155.036194, 65.0], [155.961502, 65.0], [160.994705, 65.0], [174.956696, 65.0], [178.054306, 65.0], [188.0896, 65.0], [189.091293, 65.0], [192.987793, 151.0], [194.925507, 65.0], [201.015701, 65.0], [214.081299, 65.0], [232.006302, 65.0], [234.027206, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-histamine; LC-tDDA; CE40 (delta mass: 5.9617 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "158.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048146TP00_3Philic_P3A3_01_14245:scan:3331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351857", "EXTRACTSCAN": "30318", "SCANS": "30318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-9500000000-4fa73e7a4f33f87da461"}, "peaks": [[22.9597, 168.0], [40.0219, 231.0], [41.997799, 999.0], [42.136299, 50.0], [42.155499, 83.0], [42.236401, 52.0], [42.576801, 33.0], [42.614899, 36.0], [43.041698, 47.0], [46.1838, 58.0], [52.018902, 171.0], [55.018002, 88.0], [55.807201, 28.0], [57.0345, 66.0], [58.0298, 721.0], [58.321899, 50.0], [59.014, 146.0], [60.994499, 198.0], [65.014999, 91.0], [69.008698, 198.0], [76.007698, 140.0], [79.957901, 195.0], [84.394203, 33.0], [86.025803, 129.0], [86.184601, 83.0], [90.0103, 407.0], [94.982903, 187.0], [95.978897, 138.0], [99.926201, 223.0], [101.209099, 110.0], [101.297997, 74.0], [101.480698, 41.0], [102.0093, 374.0], [102.567703, 28.0], [103.013901, 85.0], [114.094002, 182.0], [116.022697, 228.0], [116.150398, 44.0], [130.041, 110.0], [130.250595, 41.0], [132.913803, 58.0], [140.001495, 63.0], [150.536194, 28.0], [155.531097, 50.0], [155.654495, 30.0], [155.949097, 102.0], [156.945099, 594.0], [157.051102, 105.0], [157.895905, 212.0], [158.033997, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 57.0216 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2486:scan:3370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351858", "EXTRACTSCAN": "30319", "SCANS": "30319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2930000000-276651a187164a694eeb"}, "peaks": [[55.019699, 17.0], [56.0527, 52.0], [59.013599, 88.0], [74.024101, 59.0], [84.043198, 42.0], [88.038696, 280.0], [88.048302, 43.0], [89.023804, 22.0], [100.040703, 115.0], [102.056099, 185.0], [111.002098, 48.0], [114.020203, 98.0], [115.003601, 49.0], [128.034897, 130.0], [129.018707, 104.0], [132.030304, 999.0], [146.046295, 28.0], [147.029602, 28.0], [158.048401, 259.0], [160.060699, 29.0], [162.098694, 117.0], [205.035507, 66.0], [212.061005, 100.0], [232.070496, 105.0], [294.082306, 551.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2',3'-Dideoxyuridine CollisionEnergy:102040\"\" (delta mass: 45.8827 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.955000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_009:scan:1033", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351859", "EXTRACTSCAN": "30320", "SCANS": "30320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ar-0920000000-5c157f1713e36afb4046"}, "peaks": [[72.569298, 161.0], [109.130699, 158.0], [122.968803, 265.0], [138.962997, 858.0], [154.958405, 310.0], [166.958099, 865.0], [182.952896, 999.0], [203.7108, 180.0], [210.948196, 481.0], [211.066605, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 224.1207 Da; putative annotation: N/A; putative formula: C9H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_8:scan:3667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351860", "EXTRACTSCAN": "30321", "SCANS": "30321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-010r-9510000000-4f7db4a1a5094ddbc3a6"}, "peaks": [[55.018002, 114.0], [57.033401, 127.0], [59.012798, 225.0], [71.012703, 171.0], [72.992104, 142.0], [73.028503, 999.0], [75.007698, 173.0], [78.958, 287.0], [79.9562, 484.0], [80.964203, 837.0], [81.033699, 127.0], [83.049004, 143.0], [85.028397, 140.0], [87.007599, 157.0], [87.043999, 252.0], [95.0494, 176.0], [97.028297, 262.0], [97.064796, 125.0], [99.007599, 141.0], [99.043999, 129.0], [101.023399, 209.0], [109.028702, 116.0], [111.007401, 169.0], [111.043701, 208.0], [113.023499, 174.0], [113.059303, 140.0], [116.927902, 115.0], [121.065102, 209.0], [123.080597, 121.0], [125.023499, 155.0], [125.059502, 161.0], [127.039101, 113.0], [135.080399, 118.0], [137.059906, 152.0], [139.039795, 125.0], [139.075699, 153.0], [149.059906, 145.0], [151.0755, 129.0], [155.034103, 110.0], [161.059998, 128.0], [163.075104, 108.0], [165.091599, 108.0], [179.070602, 111.0], [191.106506, 115.0], [219.030106, 626.0], [241.123703, 122.0], [303.15799, 146.0], [445.222107, 132.0], [533.211487, 153.0], [565.250671, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Alnuside A (delta mass: 43.9898 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T35_Pre:scan:9588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351861", "EXTRACTSCAN": "30322", "SCANS": "30322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-5934010000-96561525bb53640db320"}, "peaks": [[51.7164, 121.0], [53.203098, 122.0], [59.013, 218.0], [60.0746, 150.0], [60.152302, 128.0], [60.991001, 118.0], [62.454201, 177.0], [83.049599, 256.0], [84.174103, 144.0], [89.023903, 316.0], [91.912697, 316.0], [105.402603, 133.0], [106.712303, 140.0], [109.029297, 352.0], [112.985603, 401.0], [121.029404, 472.0], [161.199799, 140.0], [163.040207, 330.0], [169.014206, 346.0], [170.335098, 156.0], [173.868607, 145.0], [176.157898, 173.0], [181.852905, 163.0], [189.092194, 283.0], [205.087097, 382.0], [234.073196, 193.0], [246.516205, 160.0], [277.996094, 179.0], [285.040314, 363.0], [314.042999, 430.0], [315.049194, 207.0], [355.119385, 999.0], [402.462189, 208.0], [505.171692, 569.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 316.1314 Da; putative annotation: N/A; putative formula: C11H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:1992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351862", "EXTRACTSCAN": "30323", "SCANS": "30323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9820010000-87a09b8ab40ff67310f4"}, "peaks": [[57.0336, 213.0], [59.012798, 667.0], [71.012802, 242.0], [72.991997, 574.0], [73.028503, 640.0], [75.007698, 322.0], [81.033501, 188.0], [83.012802, 255.0], [83.049103, 244.0], [85.028397, 379.0], [87.0075, 478.0], [95.049103, 253.0], [97.028397, 423.0], [99.007698, 305.0], [99.044098, 191.0], [101.0233, 306.0], [109.028099, 190.0], [109.065102, 159.0], [111.007599, 257.0], [111.044098, 310.0], [113.023598, 194.0], [115.039597, 197.0], [115.9198, 162.0], [116.927696, 467.0], [121.064697, 188.0], [123.044098, 322.0], [125.023903, 235.0], [125.059998, 176.0], [127.038902, 185.0], [137.059601, 228.0], [139.039307, 196.0], [149.060196, 173.0], [151.076202, 192.0], [153.055405, 167.0], [163.039703, 190.0], [175.076202, 181.0], [179.069794, 188.0], [189.091599, 170.0], [201.0923, 187.0], [211.076996, 173.0], [225.874893, 186.0], [227.106705, 222.0], [229.123199, 170.0], [243.102905, 187.0], [257.083313, 175.0], [287.129913, 190.0], [315.123993, 190.0], [389.162903, 165.0], [433.153809, 293.0], [509.173492, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 328.1318 Da; putative annotation: N/A; putative formula: C12H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ142_neg_1:scan:2240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351863", "EXTRACTSCAN": "30324", "SCANS": "30324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9510020000-91fd5391a02aa9feaa59"}, "peaks": [[57.033501, 256.0], [57.911201, 99.0], [59.012798, 555.0], [71.012703, 150.0], [72.991898, 332.0], [73.028397, 293.0], [79.956299, 107.0], [80.9161, 98.0], [80.964104, 181.0], [83.048798, 189.0], [85.028503, 182.0], [87.007698, 292.0], [87.044098, 114.0], [95.049202, 158.0], [96.959, 369.0], [97.028099, 188.0], [97.064499, 135.0], [99.007896, 133.0], [99.043999, 179.0], [101.023399, 145.0], [109.064903, 157.0], [111.043999, 114.0], [113.023102, 121.0], [115.919601, 140.0], [116.9272, 114.0], [121.064499, 193.0], [123.044098, 109.0], [123.081299, 116.0], [125.059502, 162.0], [126.903503, 97.0], [127.038399, 113.0], [135.080704, 174.0], [149.059906, 112.0], [149.095398, 108.0], [151.075607, 165.0], [161.096497, 96.0], [163.112701, 115.0], [165.054703, 100.0], [175.076202, 126.0], [221.056, 287.0], [221.081802, 146.0], [257.153503, 128.0], [266.637207, 103.0], [299.165985, 99.0], [303.152802, 127.0], [345.133606, 110.0], [371.183685, 175.0], [477.212799, 273.0], [503.192596, 109.0], [521.199402, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 13.9794 Da; putative annotation: N/A; putative formula: H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:8471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351864", "EXTRACTSCAN": "30325", "SCANS": "30325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02fx-4897000000-81d01290608ac7392669"}, "peaks": [[50.569, 64.0], [51.427399, 57.0], [53.202, 53.0], [53.884399, 63.0], [57.034, 81.0], [59.734402, 63.0], [63.254601, 56.0], [71.013298, 83.0], [72.992699, 154.0], [74.627701, 72.0], [80.314598, 62.0], [88.8563, 70.0], [91.913002, 115.0], [109.029404, 92.0], [111.438004, 79.0], [117.473602, 75.0], [121.029999, 152.0], [135.045105, 132.0], [135.932602, 87.0], [163.040604, 342.0], [165.055603, 481.0], [179.071793, 153.0], [181.313599, 84.0], [200.026306, 78.0], [205.435196, 86.0], [211.076996, 274.0], [223.076599, 120.0], [235.888397, 80.0], [269.082397, 164.0], [270.090393, 336.0], [271.079407, 76.0], [271.097687, 286.0], [283.09729, 110.0], [297.072113, 77.0], [299.020905, 118.0], [302.080109, 188.0], [311.129303, 100.0], [327.088409, 236.0], [343.118713, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 148.0619 Da; putative annotation: N/A; putative formula: C4H4N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_2_1:scan:761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351865", "EXTRACTSCAN": "30326", "SCANS": "30326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0935000000-e85635d1bcef50a3670b"}, "peaks": [[61.989399, 62.0], [80.9655, 53.0], [134.042999, 46.0], [140.050201, 227.0], [167.061295, 999.0], [180.070007, 53.0], [192.054398, 164.0], [210.066498, 485.0], [210.082703, 100.0], [314.128906, 969.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 92.0262 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351866", "EXTRACTSCAN": "30327", "SCANS": "30327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8940000000-e3f8615114b38fa3c2a0"}, "peaks": [[57.033798, 100.0], [59.0131, 97.0], [67.018303, 49.0], [71.013199, 247.0], [72.992401, 999.0], [73.028999, 66.0], [83.0131, 66.0], [85.0289, 150.0], [87.0084, 82.0], [97.029099, 113.0], [99.0084, 300.0], [101.0242, 61.0], [109.029503, 94.0], [111.008598, 203.0], [111.993202, 33.0], [112.9879, 386.0], [113.024498, 59.0], [115.003998, 38.0], [121.029404, 62.0], [123.008598, 45.0], [123.0448, 49.0], [125.024399, 91.0], [129.018799, 201.0], [134.036896, 40.0], [135.045105, 89.0], [137.024307, 102.0], [139.003494, 37.0], [142.998901, 48.0], [145.014496, 47.0], [151.039398, 44.0], [153.019104, 47.0], [157.013901, 54.0], [163.039902, 66.0], [164.048203, 110.0], [173.008301, 291.0], [179.071701, 71.0], [193.050293, 65.0], [195.0289, 44.0], [207.030106, 113.0], [213.040497, 52.0], [218.826599, 44.0], [223.486298, 33.0], [225.041, 205.0], [234.727203, 35.0], [241.036301, 177.0], [244.517899, 38.0], [249.062302, 73.0], [285.025787, 166.0], [285.061798, 246.0], [285.099213, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100500 Sucrose|Suc|Fru(beta2-1alpha)Glc|D-(+)-Saccharose|Cane sugar|alpha-D-Glucopyranosyl beta-D-fructofuranoside|Microse (delta mass: 524.139 Da; putative annotation: N/A; putative formula: C31H25O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:14342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351867", "EXTRACTSCAN": "30328", "SCANS": "30328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3300000090-b91ff35af16f0fe67f32"}, "peaks": [[71.014297, 291.0], [78.960297, 85.0], [89.024803, 288.0], [101.024902, 166.0], [113.024498, 140.0], [125.025398, 90.0], [143.036102, 87.0], [179.056503, 174.0], [214.767197, 57.0], [221.069107, 63.0], [341.112915, 81.0], [436.580505, 65.0], [647.18988, 78.0], [827.268677, 999.0], [829.279114, 336.0], [865.238403, 513.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 606.4865 Da; putative annotation: N/A; putative formula: C37H66O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.511000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:13804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351868", "EXTRACTSCAN": "30329", "SCANS": "30329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9570000000-a68199cf147b02c71409"}, "peaks": [[50.037399, 65.0], [51.0033, 71.0], [56.5257, 66.0], [59.0131, 209.0], [60.984798, 66.0], [62.342899, 75.0], [71.013199, 93.0], [72.417, 83.0], [73.0289, 72.0], [73.0513, 74.0], [75.008202, 179.0], [80.964897, 96.0], [85.029099, 309.0], [93.4515, 73.0], [95.013702, 120.0], [99.0084, 137.0], [102.227898, 88.0], [113.024498, 309.0], [115.920799, 118.0], [126.545998, 79.0], [145.050201, 88.0], [163.223801, 96.0], [175.024994, 101.0], [176.330704, 75.0], [184.680893, 88.0], [188.297699, 77.0], [229.767303, 85.0], [231.968704, 82.0], [239.267395, 81.0], [248.262405, 78.0], [255.233002, 999.0], [256.236786, 145.0], [260.849487, 73.0], [620.526123, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 34.0004 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ91_neg_1:scan:1527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351869", "EXTRACTSCAN": "30330", "SCANS": "30330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9521020000-5ddf3411f3529b31600e"}, "peaks": [[50.1259, 131.0], [53.7981, 128.0], [57.033501, 252.0], [57.130001, 123.0], [59.012699, 501.0], [61.290901, 133.0], [72.991997, 513.0], [73.028503, 184.0], [80.964203, 175.0], [82.7976, 128.0], [83.049103, 170.0], [85.028702, 295.0], [87.007599, 391.0], [87.044098, 184.0], [95.049202, 171.0], [96.959198, 736.0], [97.0644, 146.0], [99.007599, 178.0], [99.0439, 222.0], [109.027901, 152.0], [111.044296, 257.0], [113.023399, 233.0], [115.039101, 156.0], [115.919701, 161.0], [116.927696, 229.0], [121.0644, 242.0], [123.044296, 181.0], [123.080597, 176.0], [125.0233, 142.0], [126.9039, 161.0], [135.044495, 185.0], [137.060104, 186.0], [147.081406, 153.0], [151.837204, 152.0], [173.0961, 196.0], [175.0746, 149.0], [202.182205, 139.0], [203.108902, 160.0], [218.992493, 999.0], [243.139999, 151.0], [259.165192, 130.0], [303.160797, 197.0], [325.182312, 141.0], [387.133911, 145.0], [387.186005, 182.0], [485.145111, 139.0], [493.1698, 303.0], [519.155029, 180.0], [537.162781, 967.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 86.9845 Da; putative annotation: N/A; putative formula: C2H2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060039:scan:571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351870", "EXTRACTSCAN": "30331", "SCANS": "30331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0921000000-ade13d6e464994ef4f26"}, "peaks": [[103.451202, 201.0], [103.985901, 174.0], [106.087601, 173.0], [113.0243, 475.0], [127.431602, 154.0], [128.856201, 159.0], [131.457199, 238.0], [131.462097, 172.0], [131.477005, 289.0], [131.483307, 326.0], [131.489105, 456.0], [131.492096, 448.0], [131.503799, 983.0], [131.514099, 552.0], [131.518707, 447.0], [131.524307, 294.0], [131.530502, 311.0], [131.538895, 198.0], [131.564102, 198.0], [131.593903, 147.0], [146.3759, 162.0], [157.091995, 164.0], [160.930496, 166.0], [161.675095, 160.0], [170.032196, 136.0], [175.024506, 999.0], [188.980804, 164.0], [200.119904, 151.0], [200.6689, 148.0], [207.998093, 153.0], [209.971497, 173.0], [211.761398, 176.0], [212.673599, 201.0], [214.276993, 169.0], [239.055405, 961.0], [255.710602, 189.0], [301.048492, 261.0], [325.343201, 170.0], [325.65509, 166.0], [330.6297, 141.0], [397.754913, 156.0], [399.050201, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 86.2433 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:3800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351871", "EXTRACTSCAN": "30332", "SCANS": "30332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1149000000-6a228a924abf49ffb72f"}, "peaks": [[57.033501, 34.0], [59.012798, 47.0], [71.049301, 20.0], [79.956299, 46.0], [80.964203, 26.0], [87.008003, 11.0], [96.959198, 45.0], [97.065002, 14.0], [151.112198, 21.0], [153.0914, 19.0], [153.127701, 40.0], [155.1436, 32.0], [167.1436, 38.0], [181.1595, 49.0], [183.012405, 14.0], [193.123306, 11.0], [207.139099, 27.0], [225.115097, 12.0], [228.989304, 12.0], [249.222595, 14.0], [256.983887, 15.0], [259.207306, 39.0], [260.995789, 14.0], [261.222504, 119.0], [264.988403, 33.0], [266.987305, 13.0], [275.201599, 11.0], [276.989899, 14.0], [277.18399, 11.0], [277.217712, 53.0], [277.253906, 121.0], [278.987, 55.0], [284.998688, 28.0], [285.150085, 17.0], [285.223206, 15.0], [289.217285, 12.0], [297.153412, 318.0], [303.195892, 21.0], [303.23349, 101.0], [304.992889, 23.0], [316.982788, 31.0], [321.243896, 999.0], [324.988495, 35.0], [344.973602, 62.0], [347.260803, 56.0], [364.983887, 77.0], [365.103302, 13.0], [365.145813, 53.0], [365.233887, 377.0], [365.271088, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 11.945 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_40_Col_FR_3h_5ul_ddms2:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351872", "EXTRACTSCAN": "30333", "SCANS": "30333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9800000000-6ba6d6dbdac7fc54a3ce"}, "peaks": [[50.960499, 64.0], [55.017799, 108.0], [57.033401, 166.0], [57.870899, 50.0], [58.957802, 77.0], [59.012699, 676.0], [61.987202, 420.0], [67.017799, 78.0], [70.994904, 99.0], [71.012703, 580.0], [72.974197, 60.0], [72.991997, 164.0], [73.028297, 367.0], [74.989799, 142.0], [75.007599, 111.0], [78.074402, 51.0], [83.012604, 206.0], [85.028297, 570.0], [85.263298, 56.0], [86.989799, 85.0], [87.007599, 317.0], [87.605598, 50.0], [89.023201, 218.0], [99.007599, 237.0], [100.968903, 51.0], [101.0233, 224.0], [102.947601, 426.0], [102.984901, 128.0], [104.621902, 50.0], [107.767303, 56.0], [111.007599, 238.0], [112.9869, 227.0], [113.023201, 64.0], [114.984596, 258.0], [119.049004, 50.0], [127.002602, 56.0], [128.957001, 55.0], [130.979599, 494.0], [131.033798, 264.0], [140.300293, 50.0], [142.979797, 185.0], [146.937698, 94.0], [161.044296, 57.0], [175.974701, 58.0], [176.023193, 56.0], [188.636505, 55.0], [191.001007, 999.0], [191.019196, 52.0], [191.054993, 401.0], [191.106201, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyltyramine sulfate (delta mass: 58.99 Da; putative annotation: N/A; putative formula: CH2NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351873", "EXTRACTSCAN": "30334", "SCANS": "30334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-7920000000-e58f863e024713da857b"}, "peaks": [[57.975498, 92.0], [63.629299, 43.0], [65.039398, 110.0], [79.957703, 999.0], [86.269203, 47.0], [87.8983, 51.0], [94.708, 43.0], [100.1996, 50.0], [101.0252, 610.0], [107.051399, 241.0], [109.885803, 52.0], [114.944099, 52.0], [121.030701, 84.0], [132.554703, 51.0], [144.046204, 88.0], [145.100403, 52.0], [147.082596, 308.0], [165.041794, 76.0], [166.386597, 54.0], [182.768997, 51.0], [200.686493, 61.0], [209.082703, 257.0], [250.292999, 53.0], [284.312286, 60.0], [289.0383, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 62.0248 Da; putative annotation: N/A; putative formula: C4H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_A:scan:3407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351874", "EXTRACTSCAN": "30335", "SCANS": "30335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-1900000000-ab2ad670777d3fe4ebad"}, "peaks": [[58.0284, 115.0], [59.012402, 578.0], [59.031601, 34.0], [60.0158, 156.0], [61.016602, 90.0], [72.101196, 21.0], [84.044098, 12.0], [85.027901, 12.0], [100.038902, 28.0], [100.075401, 205.0], [101.042397, 25.0], [101.072304, 26.0], [101.078598, 232.0], [102.054703, 741.0], [102.080002, 28.0], [103.051804, 48.0], [103.057999, 693.0], [104.058998, 137.0], [115.919403, 10.0], [126.054703, 47.0], [127.058296, 93.0], [128.034103, 562.0], [128.059799, 13.0], [129.037598, 999.0], [130.038605, 316.0], [144.065506, 158.0], [145.069199, 450.0], [146.045303, 51.0], [146.070206, 138.0], [147.030502, 10.0], [147.048706, 125.0], [148.049393, 66.0], [170.0448, 26.0], [171.048599, 317.0], [172.049698, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 597.4981 Da; putative annotation: N/A; putative formula: C36H63N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "758.544000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:33:scan:5032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351875", "EXTRACTSCAN": "30336", "SCANS": "30336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir9-9730020200-534d16646355dc091c02"}, "peaks": [[71.014099, 842.0], [72.993301, 134.0], [75.009003, 18.0], [83.014297, 35.0], [85.030098, 168.0], [86.061699, 15.0], [87.0093, 61.0], [88.041, 29.0], [89.0196, 35.0], [89.025101, 999.0], [95.014801, 65.0], [96.046303, 30.0], [98.025597, 20.0], [101.025398, 857.0], [111.584503, 15.0], [113.025803, 450.0], [119.035797, 422.0], [131.0354, 34.0], [143.034698, 92.0], [149.045105, 22.0], [161.044601, 37.0], [161.920395, 15.0], [176.758194, 17.0], [179.054703, 99.0], [225.221695, 430.0], [235.205399, 29.0], [235.410095, 16.0], [237.222794, 28.0], [253.217697, 37.0], [255.235001, 24.0], [264.232788, 21.0], [270.243408, 35.0], [271.229614, 116.0], [278.248413, 136.0], [291.068512, 17.0], [296.258911, 126.0], [306.243713, 33.0], [326.630615, 18.0], [532.474976, 388.0], [550.486511, 159.0], [712.538086, 762.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 502.2408 Da; putative annotation: Platanionoside C; putative formula: C24H38O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:10955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351876", "EXTRACTSCAN": "30337", "SCANS": "30337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5971000000-ae7d740384a0f084703d"}, "peaks": [[54.148201, 53.0], [59.013199, 175.0], [66.294502, 40.0], [71.013298, 157.0], [72.908096, 44.0], [73.039299, 42.0], [78.255501, 41.0], [84.063599, 47.0], [85.944901, 41.0], [86.721397, 41.0], [89.024101, 245.0], [99.284897, 47.0], [101.0242, 216.0], [112.985703, 643.0], [113.874702, 43.0], [119.035004, 84.0], [120.844704, 55.0], [125.024498, 109.0], [128.104202, 45.0], [132.473007, 48.0], [135.640701, 48.0], [143.0354, 55.0], [161.045807, 89.0], [199.884201, 53.0], [205.087708, 58.0], [211.913803, 57.0], [218.388702, 48.0], [237.149506, 999.0], [238.152893, 105.0], [238.295197, 47.0], [327.123291, 93.0], [356.155304, 56.0], [397.135101, 101.0], [415.145813, 75.0], [459.539886, 50.0], [505.876587, 59.0], [596.638123, 60.0], [621.434326, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 118.0262 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_El2243_24:scan:2563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351877", "EXTRACTSCAN": "30338", "SCANS": "30338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-5790000000-a7a3823eba86b689f931"}, "peaks": [[59.012699, 366.0], [66.239998, 67.0], [68.994301, 90.0], [71.012604, 296.0], [73.028397, 361.0], [81.325203, 68.0], [83.012604, 110.0], [89.023201, 110.0], [99.924301, 72.0], [101.0233, 362.0], [109.038902, 92.0], [112.9842, 120.0], [113.0233, 101.0], [116.995102, 74.0], [120.2416, 78.0], [120.319702, 69.0], [123.932198, 88.0], [125.022301, 78.0], [130.049805, 67.0], [131.034195, 105.0], [172.038101, 166.0], [178.992203, 95.0], [181.844299, 77.0], [182.985992, 152.0], [185.003098, 99.0], [198.997101, 137.0], [203.880203, 78.0], [206.985992, 232.0], [216.988403, 139.0], [217.138504, 71.0], [222.123901, 122.0], [222.999496, 86.0], [226.992996, 268.0], [247.000793, 373.0], [266.983612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 476.3153 Da; putative annotation: N/A; putative formula: C29H40N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "655.371000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351878", "EXTRACTSCAN": "30339", "SCANS": "30339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6400129000-4a44dc5fed15c79acc4c"}, "peaks": [[59.0126, 127.0], [67.2481, 33.0], [67.849998, 205.0], [68.784897, 37.0], [71.012398, 193.0], [71.377098, 38.0], [73.028297, 37.0], [73.8339, 41.0], [84.501701, 36.0], [89.023102, 157.0], [96.999702, 41.0], [99.0075, 72.0], [101.023102, 272.0], [102.648697, 38.0], [107.8396, 42.0], [113.0233, 150.0], [119.033798, 85.0], [161.044998, 97.0], [179.055695, 48.0], [180.135803, 37.0], [265.661896, 40.0], [429.300995, 153.0], [452.941406, 45.0], [591.353577, 477.0], [609.363708, 479.0], [611.97699, 35.0], [655.369873, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 70.041 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E43_NEG:scan:1717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351879", "EXTRACTSCAN": "30340", "SCANS": "30340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8950000000-4f51169cd372754265c9"}, "peaks": [[55.4403, 59.0], [57.033298, 126.0], [59.012501, 451.0], [63.600101, 58.0], [67.293701, 59.0], [69.033302, 63.0], [69.520401, 275.0], [71.012604, 94.0], [71.049004, 145.0], [72.991798, 113.0], [73.027802, 90.0], [79.175697, 72.0], [81.033203, 158.0], [81.841499, 59.0], [82.789299, 57.0], [83.048698, 110.0], [85.028198, 127.0], [87.007202, 84.0], [95.048897, 216.0], [96.777298, 139.0], [97.064499, 788.0], [99.043701, 81.0], [101.059303, 71.0], [107.032898, 62.0], [111.0802, 162.0], [112.327499, 65.0], [113.059402, 78.0], [115.038002, 81.0], [115.074997, 670.0], [118.175003, 72.0], [123.043503, 285.0], [123.079903, 90.0], [129.090302, 81.0], [129.189301, 52.0], [131.9897, 59.0], [141.054306, 299.0], [143.033295, 155.0], [152.290894, 65.0], [157.085602, 100.0], [159.065201, 336.0], [159.089798, 83.0], [185.044601, 435.0], [185.080902, 149.0], [203.036804, 113.0], [203.055298, 999.0], [203.073395, 113.0], [203.092194, 978.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 320.1266 Da; putative annotation: N/A; putative formula: C10H20N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep2:scan:1563", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351880", "EXTRACTSCAN": "30341", "SCANS": "30341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9510130000-6fd7e2f39a84e301a7b8"}, "peaks": [[57.033001, 69.0], [59.012402, 170.0], [69.032799, 79.0], [70.060699, 157.0], [71.012398, 86.0], [72.991699, 182.0], [73.028, 338.0], [75.007103, 116.0], [79.955803, 127.0], [80.963799, 252.0], [81.033096, 70.0], [83.012299, 69.0], [85.028099, 102.0], [87.007301, 208.0], [87.043701, 76.0], [95.049301, 82.0], [96.958603, 101.0], [97.028099, 170.0], [99.007202, 152.0], [99.043701, 111.0], [101.022903, 159.0], [107.048798, 94.0], [111.007401, 128.0], [113.023003, 158.0], [113.0597, 69.0], [115.038902, 67.0], [121.064796, 70.0], [123.0439, 79.0], [125.023201, 98.0], [125.059502, 107.0], [127.039001, 130.0], [133.065201, 72.0], [137.059402, 80.0], [139.0392, 82.0], [153.054398, 80.0], [163.076401, 78.0], [189.092102, 75.0], [203.1073, 75.0], [219.102203, 70.0], [229.122604, 67.0], [233.117996, 81.0], [287.131805, 71.0], [317.141205, 74.0], [319.120209, 66.0], [393.155792, 120.0], [425.183685, 91.0], [437.147491, 90.0], [469.163788, 133.0], [481.156586, 67.0], [513.154114, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 388.1537 Da; putative annotation: N/A; putative formula: C22H20N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2632", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351881", "EXTRACTSCAN": "30342", "SCANS": "30342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-8930010000-84aebe0d5bff1c141323"}, "peaks": [[57.0336, 111.0], [58.560398, 109.0], [59.012798, 299.0], [71.012703, 298.0], [72.991798, 351.0], [73.028503, 465.0], [75.007797, 246.0], [80.915901, 137.0], [83.013, 156.0], [85.028503, 208.0], [87.007599, 298.0], [87.044296, 159.0], [95.049004, 118.0], [97.028297, 284.0], [99.0075, 203.0], [101.023102, 259.0], [107.049301, 124.0], [109.028603, 162.0], [111.043999, 193.0], [112.984901, 306.0], [113.023102, 301.0], [115.038597, 161.0], [116.927498, 220.0], [125.0242, 147.0], [125.873299, 143.0], [135.044296, 196.0], [137.059692, 116.0], [139.038803, 223.0], [147.079697, 107.0], [149.060394, 159.0], [151.0383, 190.0], [159.030502, 109.0], [159.392395, 106.0], [161.096298, 130.0], [175.0755, 163.0], [187.075699, 129.0], [201.125793, 132.0], [209.045593, 126.0], [219.125198, 999.0], [285.814301, 120.0], [303.137604, 211.0], [565.213989, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 224.089 Da; putative annotation: N/A; putative formula: C8H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351882", "EXTRACTSCAN": "30343", "SCANS": "30343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-9620000000-623d79c81c6cb974edce"}, "peaks": [[54.788799, 89.0], [55.606701, 82.0], [55.8936, 93.0], [58.183102, 92.0], [59.013199, 156.0], [61.7486, 92.0], [62.050201, 99.0], [62.059101, 101.0], [65.495201, 86.0], [70.806396, 92.0], [72.746498, 99.0], [75.008202, 999.0], [87.008301, 111.0], [89.024101, 159.0], [90.493797, 91.0], [91.059601, 99.0], [92.644402, 104.0], [96.9599, 131.0], [101.024002, 215.0], [103.003502, 444.0], [115.003601, 160.0], [126.509598, 117.0], [128.035294, 144.0], [133.014404, 288.0], [134.859299, 103.0], [144.319504, 108.0], [148.7789, 99.0], [173.046005, 123.0], [193.028, 110.0], [194.087494, 97.0], [210.963303, 114.0], [217.705704, 104.0], [218.783493, 104.0], [229.003799, 132.0], [248.025406, 102.0], [278.219208, 105.0], [327.993591, 106.0], [413.496094, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 379.2917 Da; putative annotation: N/A; putative formula: C16H33N11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "554.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_SI_ElAB12n2_18:scan:3264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351883", "EXTRACTSCAN": "30344", "SCANS": "30344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4604090000-3b20b4681c2ac78d55fb"}, "peaks": [[57.033401, 10.0], [59.012699, 48.0], [61.5891, 22.0], [61.5933, 14.0], [71.012703, 43.0], [72.992104, 13.0], [75.007599, 52.0], [85.028297, 145.0], [87.007599, 25.0], [89.023102, 22.0], [95.012703, 48.0], [99.007599, 81.0], [103.002502, 37.0], [112.984299, 23.0], [113.0233, 456.0], [114.026497, 39.0], [115.002602, 20.0], [117.017998, 41.0], [129.018204, 29.0], [157.013107, 19.0], [175.023697, 145.0], [176.026993, 16.0], [315.268311, 13.0], [359.258606, 85.0], [360.261414, 38.0], [377.26889, 262.0], [378.272491, 126.0], [553.301208, 174.0], [554.313599, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 57.0224 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC01_Hilic_neg:scan:2673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351884", "EXTRACTSCAN": "30345", "SCANS": "30345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-889fd9ad197a96400028"}, "peaks": [[61.9874, 120.0], [66.0326, 11.0], [73.041901, 34.0], [74.026802, 103.0], [83.026199, 48.0], [84.046402, 61.0], [98.065002, 26.0], [99.052597, 159.0], [102.054298, 40.0], [113.0345, 57.0], [114.056702, 43.0], [116.072701, 215.0], [122.096298, 15.0], [124.043297, 156.0], [125.036499, 134.0], [130.047195, 121.0], [130.056305, 46.0], [136.932602, 16.0], [136.942001, 78.0], [141.062195, 32.0], [141.106903, 71.0], [147.045898, 65.0], [153.061401, 74.0], [154.951294, 75.0], [155.082397, 66.0], [156.080093, 33.0], [161.058807, 34.0], [164.037506, 34.0], [165.102905, 51.0], [167.047104, 69.0], [167.117905, 146.0], [168.054794, 86.0], [169.120407, 17.0], [169.136703, 999.0], [170.093597, 52.0], [173.0625, 17.0], [175.066803, 53.0], [179.947205, 89.0], [184.110901, 54.0], [185.023605, 217.0], [186.0784, 18.0], [196.934006, 75.0], [213.122498, 39.0], [213.1353, 58.0], [227.110306, 20.0], [270.222198, 22.0], [270.241791, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 184.0346 Da; putative annotation: N/A; putative formula: C12H8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_Top10_NEG:scan:1421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351885", "EXTRACTSCAN": "30346", "SCANS": "30346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4j-6984000000-30ec08975810e4f34b96"}, "peaks": [[59.0126, 229.0], [59.013, 388.0], [59.0135, 485.0], [59.013901, 360.0], [59.014301, 199.0], [71.0131, 246.0], [71.013603, 312.0], [71.014198, 234.0], [72.992699, 180.0], [79.957298, 193.0], [85.028, 204.0], [85.028801, 367.0], [85.029503, 501.0], [85.030296, 412.0], [85.030998, 241.0], [107.047997, 241.0], [107.049004, 458.0], [107.050102, 663.0], [107.051102, 591.0], [107.0522, 362.0], [113.022102, 357.0], [113.023201, 644.0], [113.024399, 894.0], [113.025497, 752.0], [113.026604, 450.0], [113.027802, 171.0], [119.0494, 241.0], [119.050598, 252.0], [119.051903, 169.0], [121.065697, 172.0], [175.024994, 177.0], [193.034698, 181.0], [201.1436, 349.0], [201.146393, 677.0], [201.149094, 999.0], [201.151794, 909.0], [201.154495, 562.0], [201.157196, 241.0], [253.124695, 183.0], [297.103302, 325.0], [297.108093, 582.0], [297.113007, 789.0], [297.117798, 645.0], [297.122711, 381.0], [377.054199, 318.0], [377.061188, 618.0], [377.068115, 905.0], [377.075104, 813.0], [377.082001, 501.0], [377.088898, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 334.1781 Da; putative annotation: N/A; putative formula: C19H26O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351886", "EXTRACTSCAN": "30347", "SCANS": "30347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0075-9800000000-3ab45223b73b69f75afe"}, "peaks": [[57.033501, 174.0], [59.012798, 125.0], [68.994698, 64.0], [69.033699, 134.0], [71.012802, 180.0], [71.049202, 32.0], [72.992104, 69.0], [73.028503, 414.0], [75.007797, 67.0], [83.0131, 54.0], [83.049202, 141.0], [85.028503, 369.0], [87.007797, 185.0], [87.044403, 51.0], [95.012497, 125.0], [97.028397, 203.0], [97.064697, 34.0], [99.000504, 38.0], [99.007698, 558.0], [99.044098, 337.0], [101.023201, 60.0], [109.028503, 38.0], [111.007797, 68.0], [111.044296, 74.0], [112.984703, 173.0], [113.023399, 434.0], [117.0187, 31.0], [121.065102, 48.0], [123.008301, 56.0], [123.044403, 34.0], [123.080597, 40.0], [125.023598, 35.0], [129.018295, 48.0], [133.065094, 41.0], [137.059906, 39.0], [137.095993, 30.0], [139.075607, 175.0], [141.018494, 999.0], [141.031204, 33.0], [142.022293, 72.0], [149.096207, 65.0], [151.039505, 31.0], [159.029205, 114.0], [163.075699, 34.0], [175.076004, 35.0], [177.091797, 37.0], [193.086197, 153.0], [267.124512, 151.0], [333.1716, 76.0], [477.321198, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385759-01!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 35.9784 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085108:zzx14025:scan:763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351887", "EXTRACTSCAN": "30348", "SCANS": "30348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1906000000-0b1c9cdd84e1403767bd"}, "peaks": [[59.012901, 135.0], [71.012901, 80.0], [85.028397, 13.0], [89.023598, 67.0], [101.0233, 27.0], [113.023697, 18.0], [117.033897, 126.0], [118.041901, 17.0], [119.034103, 27.0], [119.049202, 29.0], [121.028801, 171.0], [123.044403, 61.0], [133.0289, 40.0], [134.036697, 11.0], [135.044098, 29.0], [145.0289, 469.0], [151.076096, 28.0], [153.0914, 14.0], [160.841293, 29.0], [161.024002, 72.0], [162.031693, 222.0], [163.039398, 26.0], [179.034698, 21.0], [327.12439, 999.0], [507.188995, 58.0], [543.150208, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 148.0891 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351888", "EXTRACTSCAN": "30349", "SCANS": "30349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9812000000-a6fe1686f7fbf35b2953"}, "peaks": [[57.0336, 166.0], [59.012798, 411.0], [69.033501, 135.0], [71.012802, 195.0], [71.049202, 117.0], [72.992104, 491.0], [73.028397, 482.0], [75.007797, 580.0], [81.0336, 146.0], [83.049202, 167.0], [85.028503, 286.0], [87.007797, 361.0], [87.044197, 132.0], [95.049103, 143.0], [97.028503, 209.0], [99.007797, 165.0], [99.044098, 200.0], [101.023499, 139.0], [109.028503, 145.0], [109.065002, 143.0], [111.044197, 225.0], [113.023697, 128.0], [113.059998, 168.0], [115.039001, 140.0], [121.064903, 160.0], [123.044296, 182.0], [123.080399, 122.0], [125.060204, 129.0], [127.0392, 167.0], [137.059906, 173.0], [139.039093, 141.0], [141.054596, 137.0], [149.060196, 166.0], [151.075394, 161.0], [153.054794, 112.0], [163.075806, 138.0], [165.054993, 110.0], [165.091507, 160.0], [175.075806, 145.0], [177.091995, 114.0], [179.071198, 173.0], [179.107101, 133.0], [181.086197, 110.0], [195.066406, 121.0], [209.0811, 112.0], [219.253296, 420.0], [297.131805, 139.0], [299.114197, 152.0], [341.124786, 166.0], [373.150391, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 142.0266 Da; putative annotation: N/A; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:10232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351889", "EXTRACTSCAN": "30350", "SCANS": "30350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9406000000-5dc7f80adac31fd27c12"}, "peaks": [[57.033199, 63.0], [58.135799, 55.0], [58.8512, 57.0], [59.0126, 260.0], [63.607399, 47.0], [71.012604, 466.0], [83.267502, 61.0], [85.028397, 289.0], [85.947601, 59.0], [95.012703, 141.0], [99.280602, 57.0], [101.0233, 87.0], [113.023102, 430.0], [146.959396, 68.0], [153.211197, 48.0], [159.031693, 60.0], [160.663605, 55.0], [166.337097, 66.0], [323.098297, 999.0], [323.169586, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 748.4411 Da; putative annotation: N/A; putative formula: C42H60N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1089.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351890", "EXTRACTSCAN": "30351", "SCANS": "30351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-3900250220-753c6c78f87d53ae2509"}, "peaks": [[85.028503, 210.0], [89.0233, 350.0], [95.012901, 182.0], [97.0289, 53.0], [101.0233, 371.0], [113.023399, 732.0], [119.034203, 59.0], [124.015701, 645.0], [125.023598, 175.0], [129.529999, 56.0], [143.034698, 117.0], [146.059204, 51.0], [161.045197, 390.0], [165.2202, 57.0], [219.911301, 280.0], [411.327087, 93.0], [429.339386, 443.0], [442.060913, 57.0], [537.35968, 506.0], [555.369873, 999.0], [573.377991, 177.0], [615.38678, 90.0], [705.421326, 123.0], [717.424072, 359.0], [723.428894, 110.0], [735.432129, 111.0], [747.432678, 67.0], [867.469116, 74.0], [879.470276, 279.0], [885.484375, 419.0], [927.494629, 199.0], [1029.5448, 106.0], [1089.547607, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 120.0576 Da; putative annotation: N/A; putative formula: C8H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351891", "EXTRACTSCAN": "30352", "SCANS": "30352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9601000000-9f60ef03ac5ee0d21cab"}, "peaks": [[57.033501, 294.0], [59.012699, 510.0], [71.013, 141.0], [72.992302, 157.0], [73.028503, 207.0], [75.007797, 147.0], [81.033897, 65.0], [83.049103, 99.0], [85.028397, 146.0], [87.007797, 999.0], [87.013298, 99.0], [87.044197, 149.0], [89.023399, 117.0], [97.028503, 126.0], [97.065102, 223.0], [99.044197, 245.0], [101.023598, 140.0], [109.0653, 89.0], [111.044098, 111.0], [113.024002, 55.0], [113.059898, 247.0], [115.039398, 119.0], [125.024101, 60.0], [125.060097, 200.0], [127.039398, 174.0], [127.075203, 58.0], [129.018494, 70.0], [129.054398, 94.0], [137.060196, 75.0], [139.075302, 134.0], [141.054993, 106.0], [143.070602, 274.0], [153.054901, 96.0], [155.071304, 106.0], [157.050293, 76.0], [160.841797, 97.0], [162.837997, 75.0], [166.472397, 54.0], [169.088394, 56.0], [173.045395, 82.0], [183.065994, 54.0], [185.082397, 67.0], [221.433594, 214.0], [230.260605, 58.0], [299.14801, 65.0], [343.138489, 78.0], [343.179688, 75.0], [387.121094, 115.0], [387.163391, 103.0], [387.204712, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 8.0272 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta4b_0HRS_E_LIPID_117_NEG_19Apr16_Legolas_HSS-T3_A925:scan:532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351892", "EXTRACTSCAN": "30353", "SCANS": "30353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-0dbb06d4a0c62436b3f4"}, "peaks": [[127.0233, 568.0], [161.192795, 201.0], [166.079803, 642.0], [167.085007, 999.0], [173.072098, 268.0], [193.075607, 193.0], [201.5616, 651.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 40.016 Da; putative annotation: N/A; putative formula: N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_20_metabolomics_neg:scan:987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351893", "EXTRACTSCAN": "30354", "SCANS": "30354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016s-1910000000-5813b6f7756d42f4acbe"}, "peaks": [[51.4282, 108.0], [57.020802, 135.0], [70.564201, 116.0], [99.6063, 128.0], [116.070602, 999.0], [123.546204, 122.0], [128.107407, 202.0], [138.091705, 194.0], [182.081497, 229.0], [198.076996, 801.0], [226.071594, 257.0], [227.7276, 170.0], [229.687805, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 286.1935 Da; putative annotation: N/A; putative formula: C19H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:4333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351894", "EXTRACTSCAN": "30355", "SCANS": "30355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-7219600000-e4e043803c049ccfdeb6"}, "peaks": [[55.017399, 67.0], [59.012501, 176.0], [69.033302, 169.0], [69.603699, 333.0], [71.012604, 242.0], [72.991798, 313.0], [73.770103, 56.0], [75.0075, 214.0], [78.957802, 64.0], [79.633797, 49.0], [81.4543, 55.0], [87.007698, 111.0], [96.780602, 124.0], [97.028702, 88.0], [100.082901, 59.0], [113.0597, 57.0], [115.002296, 56.0], [125.023201, 62.0], [127.002296, 141.0], [145.013107, 185.0], [145.846893, 50.0], [203.142899, 92.0], [217.158401, 68.0], [227.144699, 109.0], [257.118103, 71.0], [285.186096, 64.0], [289.180695, 125.0], [301.182007, 202.0], [315.196594, 72.0], [327.196991, 70.0], [333.168793, 77.0], [343.191101, 318.0], [345.169495, 73.0], [351.183197, 111.0], [355.233093, 72.0], [357.204803, 108.0], [371.187103, 84.0], [373.201813, 206.0], [387.217712, 999.0], [399.218292, 183.0], [417.191711, 243.0], [417.236389, 134.0], [461.225006, 514.0], [479.186615, 989.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 266.1884 Da; putative annotation: N/A; putative formula: C16H26O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351895", "EXTRACTSCAN": "30356", "SCANS": "30356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-8721900000-e386d1d34dc2b21c7b23"}, "peaks": [[71.012398, 171.0], [72.991501, 34.0], [73.027901, 31.0], [73.039299, 28.0], [75.007301, 429.0], [78.957603, 188.0], [79.054001, 28.0], [83.012199, 54.0], [85.027901, 168.0], [87.007202, 206.0], [87.043701, 31.0], [89.022903, 54.0], [96.968102, 64.0], [98.0233, 36.0], [99.0075, 32.0], [101.023003, 47.0], [109.064499, 31.0], [111.007401, 239.0], [112.038696, 102.0], [113.022697, 62.0], [114.054298, 41.0], [123.043701, 34.0], [125.070503, 52.0], [126.903397, 35.0], [128.0336, 37.0], [129.018295, 231.0], [131.085403, 48.0], [150.017593, 36.0], [153.018097, 39.0], [167.037201, 31.0], [169.060593, 65.0], [191.143097, 51.0], [193.158005, 33.0], [196.112396, 51.0], [213.049805, 58.0], [217.159393, 38.0], [235.169403, 106.0], [258.11319, 76.0], [265.181213, 127.0], [271.141388, 29.0], [284.093201, 35.0], [302.103699, 54.0], [315.136993, 51.0], [359.122894, 93.0], [403.117188, 141.0], [404.076691, 90.0], [447.138214, 36.0], [455.250793, 39.0], [473.237396, 288.0], [491.248596, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 51.0135 Da; putative annotation: N/A; putative formula: C3HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A5_Hilic_neg:scan:7850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351896", "EXTRACTSCAN": "30357", "SCANS": "30357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06sl-6900000000-c0df7e257b1209135341"}, "peaks": [[61.988201, 999.0], [65.013298, 269.0], [65.995903, 68.0], [66.0121, 45.0], [68.009598, 69.0], [69.011398, 115.0], [72.993301, 47.0], [73.039497, 142.0], [81.046799, 125.0], [89.014099, 131.0], [91.029701, 27.0], [94.0242, 216.0], [95.0326, 81.0], [96.013802, 136.0], [97.039398, 55.0], [98.028297, 96.0], [98.0392, 138.0], [102.006599, 28.0], [104.028702, 85.0], [115.030197, 223.0], [121.041, 31.0], [130.036804, 238.0], [130.049301, 95.0], [131.011795, 32.0], [138.9207, 164.0], [138.928802, 196.0], [141.020096, 99.0], [141.035095, 99.0], [143.022797, 199.0], [143.037201, 133.0], [143.047302, 33.0], [144.044296, 183.0], [156.043594, 69.0], [157.050903, 801.0], [184.141403, 773.0], [184.153595, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 64.0492 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2L_IE3_LPool_Neg:scan:772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351897", "EXTRACTSCAN": "30358", "SCANS": "30358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-4960000000-065f8cf03078adc4d118"}, "peaks": [[52.626701, 101.0], [59.0135, 547.0], [63.047798, 95.0], [67.039299, 103.0], [85.6996, 120.0], [98.025002, 287.0], [134.062195, 126.0], [145.965103, 348.0], [149.024796, 165.0], [162.056396, 171.0], [174.114502, 143.0], [189.955994, 372.0], [190.0867, 999.0], [233.991104, 185.0], [234.043701, 314.0], [234.079193, 887.0], [234.110703, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 296.0889 Da; putative annotation: (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid; putative formula: C14H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351898", "EXTRACTSCAN": "30359", "SCANS": "30359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2930000000-5db59522fbd39df2f00d"}, "peaks": [[57.0331, 23.0], [59.012501, 141.0], [71.012398, 190.0], [72.991699, 22.0], [73.028, 98.0], [83.012497, 49.0], [85.028, 160.0], [87.007202, 31.0], [89.023003, 116.0], [91.801804, 29.0], [95.012299, 22.0], [97.027901, 24.0], [99.007301, 40.0], [101.023003, 271.0], [109.028297, 33.0], [113.023003, 280.0], [119.033501, 40.0], [121.028297, 18.0], [123.0438, 94.0], [125.023003, 39.0], [134.036102, 36.0], [135.0439, 171.0], [143.033905, 22.0], [149.0233, 65.0], [149.059692, 21.0], [150.030899, 273.0], [151.038803, 999.0], [160.015198, 32.0], [161.023407, 29.0], [161.044098, 19.0], [164.0466, 102.0], [164.083206, 250.0], [165.055099, 46.0], [165.091003, 29.0], [175.0392, 83.0], [190.026199, 18.0], [193.049805, 145.0], [193.068802, 19.0], [205.049805, 20.0], [207.101898, 46.0], [223.059998, 27.0], [235.060196, 40.0], [253.071304, 750.0], [267.087402, 38.0], [279.086914, 24.0], [281.081512, 23.0], [295.081512, 96.0], [327.108185, 256.0], [369.118408, 26.0], [489.160187, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTOSINE (delta mass: 70.0168 Da; putative annotation: N/A; putative formula: C2H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Pooled_Urine_14_NEG:scan:3764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351899", "EXTRACTSCAN": "30360", "SCANS": "30360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-b33790fe8134a85debad"}, "peaks": [[65.997902, 69.0], [65.998398, 66.0], [66.009102, 60.0], [66.009598, 59.0], [80.024597, 48.0], [80.0252, 65.0], [80.025902, 51.0], [108.018898, 88.0], [108.019997, 137.0], [108.021004, 138.0], [108.022102, 88.0], [110.033302, 48.0], [110.034401, 100.0], [110.0355, 154.0], [110.036598, 154.0], [110.037697, 98.0], [110.038803, 46.0], [119.049698, 47.0], [119.050903, 45.0], [120.018898, 54.0], [120.020203, 77.0], [120.0214, 66.0], [135.031693, 47.0], [137.043503, 120.0], [137.044998, 231.0], [137.0466, 339.0], [137.048096, 309.0], [137.049606, 189.0], [137.051102, 80.0], [156.041595, 58.0], [156.043503, 45.0], [163.022293, 64.0], [163.0242, 114.0], [163.026199, 150.0], [163.028198, 116.0], [163.030197, 67.0], [163.038101, 54.0], [163.039993, 71.0], [163.042007, 60.0], [180.045395, 97.0], [180.047699, 349.0], [180.050003, 679.0], [180.052307, 999.0], [180.054596, 907.0], [180.0569, 564.0], [180.059097, 243.0], [180.061401, 83.0], [180.063705, 63.0], [180.065994, 80.0], [180.068298, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Aminopenicillanic acid (delta mass: 118.0376 Da; putative annotation: N/A; putative formula: C3H6N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048162TP72_1Philic_P3b7_01_14247:scan:1679", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351900", "EXTRACTSCAN": "30361", "SCANS": "30361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3942000000-71a48660092fdd6ea72b"}, "peaks": [[22.0797, 42.0], [58.029598, 81.0], [74.010002, 57.0], [75.006104, 80.0], [78.918404, 56.0], [80.915802, 145.0], [87.058502, 57.0], [91.056801, 44.0], [94.981102, 71.0], [99.002098, 51.0], [117.033897, 56.0], [117.069199, 53.0], [119.016602, 106.0], [123.082298, 93.0], [126.904099, 73.0], [149.0354, 90.0], [154.944794, 57.0], [162.055298, 58.0], [162.296906, 37.0], [168.004303, 56.0], [192.049698, 999.0], [193.051407, 155.0], [194.040802, 72.0], [213.054596, 47.0], [214.918594, 46.0], [215.059494, 45.0], [215.110306, 37.0], [228.081696, 57.0], [231.113495, 49.0], [236.8853, 59.0], [240.030106, 37.0], [240.947906, 50.0], [255.1147, 43.0], [265.048706, 68.0], [269.189911, 89.0], [271.039398, 58.0], [287.068115, 65.0], [288.140289, 60.0], [291.102692, 78.0], [304.230804, 57.0], [306.204407, 42.0], [314.963715, 65.0], [315.845001, 41.0], [317.262604, 50.0], [331.060394, 46.0], [332.003815, 69.0], [332.115204, 37.0], [332.994904, 56.0], [333.070801, 34.0], [333.119385, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 122.9748 Da; putative annotation: N/A; putative formula: HN3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_R:scan:625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351901", "EXTRACTSCAN": "30362", "SCANS": "30362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9620000000-7cf55bdfed53413fdc4d"}, "peaks": [[59.013, 67.0], [71.0131, 195.0], [72.9925, 94.0], [74.023804, 13.0], [79.956902, 106.0], [80.9646, 15.0], [85.028999, 240.0], [87.0084, 16.0], [89.024002, 66.0], [95.013199, 74.0], [96.959801, 999.0], [103.966904, 10.0], [113.024399, 487.0], [114.027702, 60.0], [115.003601, 74.0], [121.029404, 432.0], [121.037598, 19.0], [122.032799, 40.0], [131.035294, 13.0], [133.014099, 82.0], [135.045395, 14.0], [141.067093, 11.0], [142.625397, 12.0], [160.040604, 41.0], [167.021301, 12.0], [174.056107, 16.0], [175.025101, 57.0], [178.051498, 59.0], [184.949799, 12.0], [207.022095, 12.0], [212.002594, 50.0], [217.049393, 15.0], [218.046707, 61.0], [231.033707, 23.0], [239.997498, 23.0], [251.974594, 104.0], [297.004211, 115.0], [297.062103, 11.0], [298.006714, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 210.1622 Da; putative annotation: N/A; putative formula: C13H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_Ga:scan:705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351902", "EXTRACTSCAN": "30363", "SCANS": "30363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wbi-9800500000-05981621becf41f0480f"}, "peaks": [[52.220798, 22.0], [55.4282, 21.0], [57.033699, 28.0], [59.013, 169.0], [59.558701, 22.0], [71.013, 220.0], [72.9925, 42.0], [73.0289, 48.0], [74.024002, 62.0], [75.008102, 510.0], [79.956902, 31.0], [85.028999, 347.0], [86.766998, 23.0], [87.008598, 44.0], [95.013496, 56.0], [96.9599, 103.0], [99.008202, 30.0], [101.0243, 40.0], [107.050201, 50.0], [112.985603, 46.0], [113.024498, 608.0], [114.027802, 39.0], [124.007401, 319.0], [154.863998, 23.0], [157.013397, 27.0], [175.024307, 27.0], [178.518097, 24.0], [187.0065, 214.0], [193.0354, 113.0], [193.050995, 52.0], [227.129501, 106.0], [238.9953, 38.0], [359.116211, 30.0], [403.198395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 678.7032 Da; putative annotation: N/A; putative formula: C49H90)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.759000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:6583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351903", "EXTRACTSCAN": "30364", "SCANS": "30364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5900001000-6345e885444a92d5e848"}, "peaks": [[78.958, 38.0], [83.013, 43.0], [83.636803, 33.0], [85.028702, 70.0], [87.007698, 47.0], [89.023697, 999.0], [90.026901, 54.0], [95.012703, 55.0], [101.023598, 843.0], [102.026802, 35.0], [102.665604, 25.0], [113.023697, 424.0], [119.034203, 259.0], [124.749298, 32.0], [131.034698, 52.0], [143.034302, 79.0], [149.044998, 41.0], [161.044907, 97.0], [168.042892, 188.0], [179.055405, 59.0], [261.299896, 31.0], [280.264801, 63.0], [305.029602, 66.0], [391.382202, 35.0], [632.596008, 245.0], [649.633301, 179.0], [650.605713, 41.0], [745.988281, 36.0], [797.651489, 163.0], [811.675598, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 15.9769 Da; putative annotation: N/A; putative formula: O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.028000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T8_neg_2:scan:1038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351904", "EXTRACTSCAN": "30365", "SCANS": "30365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-0900000000-e9f43be48b900e4edef7"}, "peaks": [[71.450302, 49.0], [74.815102, 71.0], [82.056198, 47.0], [92.049301, 56.0], [108.044502, 145.0], [115.063797, 53.0], [131.345596, 59.0], [150.055099, 999.0], [150.0914, 89.0], [151.050003, 112.0], [152.016907, 575.0], [160.039505, 58.0], [162.884506, 50.0], [179.004196, 905.0], [179.901306, 73.0], [194.027298, 758.0], [194.0457, 233.0], [194.081894, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 622.4728 Da; putative annotation: N/A; putative formula: C37H67O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.529000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-02:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351905", "EXTRACTSCAN": "30366", "SCANS": "30366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6619000000-1aed2279c2ab986c3b83"}, "peaks": [[54.306599, 71.0], [56.765202, 79.0], [59.0131, 133.0], [60.34, 97.0], [71.013199, 190.0], [73.529297, 79.0], [78.629204, 97.0], [85.028999, 153.0], [85.046402, 98.0], [89.024101, 127.0], [91.913002, 170.0], [101.0242, 277.0], [113.0242, 180.0], [114.560303, 101.0], [126.967598, 109.0], [129.753998, 101.0], [141.255402, 101.0], [159.409698, 97.0], [161.045898, 112.0], [168.485703, 98.0], [180.312103, 114.0], [251.415695, 108.0], [255.680603, 91.0], [274.665405, 113.0], [326.623199, 103.0], [329.905701, 105.0], [350.664001, 115.0], [386.207794, 110.0], [389.269714, 999.0], [390.273102, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 701.6634 Da; putative annotation: N/A; putative formula: C42H83N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "880.719000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray061_MX746019_negLIPIDS_4-004:scan:598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351906", "EXTRACTSCAN": "30367", "SCANS": "30367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001m-0000000090-53657619178fe39027d1"}, "peaks": [[59.013901, 113.0], [71.013199, 103.0], [89.0243, 256.0], [92.927101, 47.0], [101.0243, 117.0], [101.055603, 32.0], [113.024902, 67.0], [119.034599, 117.0], [143.033997, 43.0], [161.045898, 72.0], [179.056503, 72.0], [279.234192, 36.0], [308.64859, 45.0], [383.351288, 49.0], [438.381592, 44.0], [438.393707, 167.0], [439.401093, 43.0], [565.966919, 33.0], [674.9729, 41.0], [682.62793, 46.0], [844.591187, 66.0], [844.608215, 69.0], [844.630005, 44.0], [844.649719, 59.0], [844.687988, 999.0], [844.736328, 78.0], [844.762207, 37.0], [845.596191, 46.0], [845.610596, 65.0], [845.646973, 88.0], [845.657288, 89.0], [845.692688, 653.0], [845.716919, 114.0], [845.730286, 64.0], [845.758118, 54.0], [846.670288, 34.0], [846.699097, 168.0], [846.726318, 39.0], [847.68927, 57.0], [847.695984, 35.0], [847.71637, 51.0], [880.564026, 74.0], [880.586304, 83.0], [880.599792, 48.0], [880.613586, 115.0], [880.66217, 981.0], [880.685608, 287.0], [880.70752, 88.0], [880.719177, 93.0], [880.746521, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 70.0056 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351907", "EXTRACTSCAN": "30368", "SCANS": "30368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ei-9321000000-e66d89852fbb6957a460"}, "peaks": [[51.201599, 85.0], [52.7836, 96.0], [54.246601, 97.0], [59.012501, 276.0], [63.9613, 117.0], [65.405502, 94.0], [69.944, 354.0], [71.012604, 209.0], [72.991699, 185.0], [74.989799, 936.0], [79.955704, 129.0], [80.963799, 999.0], [85.028297, 165.0], [87.007599, 88.0], [89.475098, 113.0], [89.901199, 90.0], [93.810997, 101.0], [97.039597, 178.0], [98.0233, 140.0], [99.0075, 124.0], [120.4431, 91.0], [125.033897, 275.0], [136.039795, 107.0], [136.990204, 918.0], [139.049896, 269.0], [225.051498, 940.0], [231.048996, 103.0], [274.881805, 128.0], [307.02301, 463.0], [307.057495, 111.0], [307.105011, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazol-1-ylacetic acid (delta mass: 59.0347 Da; putative annotation: N/A; putative formula: C2H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_2:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351908", "EXTRACTSCAN": "30369", "SCANS": "30369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-3900000000-ecea6c8ddbf1d24a9574"}, "peaks": [[69.034599, 28.0], [83.009804, 151.0], [83.023201, 121.0], [83.048103, 90.0], [84.007896, 61.0], [84.045197, 61.0], [95.0233, 65.0], [97.0382, 33.0], [98.059303, 148.0], [113.036003, 211.0], [122.057899, 146.0], [125.035797, 185.0], [125.0522, 74.0], [140.073105, 999.0], [184.061996, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 622.529 Da; putative annotation: N/A; putative formula: C38H74N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "801.585000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:486_SPC-WM_n:scan:5759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351909", "EXTRACTSCAN": "30370", "SCANS": "30370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5901000000-bcf0e8f8fda79c09428e"}, "peaks": [[78.957901, 37.0], [83.012497, 32.0], [85.028503, 80.0], [87.007797, 46.0], [89.023697, 999.0], [90.026802, 44.0], [95.012901, 65.0], [101.023598, 818.0], [102.026703, 71.0], [113.023697, 398.0], [114.027, 39.0], [119.026199, 33.0], [119.034302, 281.0], [127.376999, 30.0], [131.0345, 55.0], [143.034302, 112.0], [152.994797, 38.0], [161.044693, 106.0], [179.055099, 58.0], [186.406006, 27.0], [305.018097, 62.0], [305.062592, 106.0], [311.296387, 34.0], [350.582214, 34.0], [399.204803, 28.0], [403.265106, 42.0], [404.265991, 67.0], [592.558228, 32.0], [593.572021, 148.0], [703.835815, 39.0], [715.630676, 40.0], [751.882629, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maclurin (delta mass: 70.0053 Da; putative annotation: N/A; putative formula: C3H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE45:scan:3987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351910", "EXTRACTSCAN": "30371", "SCANS": "30371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-2971000000-d155d4308db187084707"}, "peaks": [[54.234901, 24.0], [56.955299, 25.0], [63.023701, 52.0], [65.0028, 49.0], [65.439201, 23.0], [69.408897, 31.0], [72.438904, 21.0], [83.013702, 90.0], [92.928902, 43.0], [95.013802, 24.0], [98.931999, 23.0], [99.488197, 23.0], [99.925697, 39.0], [100.178802, 23.0], [107.013702, 171.0], [109.029503, 47.0], [125.738197, 22.0], [135.942398, 22.0], [136.016296, 114.0], [138.994202, 24.0], [139.344299, 21.0], [147.009003, 34.0], [148.377808, 22.0], [150.915497, 61.0], [151.003494, 795.0], [152.011505, 62.0], [169.014008, 65.0], [171.045197, 30.0], [175.039902, 41.0], [178.998398, 196.0], [179.035202, 29.0], [183.045502, 27.0], [187.040405, 35.0], [199.0401, 154.0], [201.018997, 42.0], [215.035904, 27.0], [215.967697, 28.0], [227.0345, 130.0], [243.029907, 159.0], [255.030197, 55.0], [256.037994, 58.0], [260.578003, 24.0], [271.024689, 999.0], [272.032715, 95.0], [299.019806, 123.0], [300.02771, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 160.0379 Da; putative annotation: N/A; putative formula: C7H12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16487_NEG:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351911", "EXTRACTSCAN": "30372", "SCANS": "30372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0511190000-092da485b2bbef3fbd67"}, "peaks": [[85.029198, 16.0], [89.0243, 77.0], [101.024399, 66.0], [113.0242, 63.0], [119.035004, 57.0], [125.0242, 20.0], [131.035004, 72.0], [143.035294, 31.0], [159.030106, 55.0], [161.045807, 139.0], [174.956696, 33.0], [179.056198, 80.0], [221.067307, 124.0], [304.91449, 20.0], [323.098389, 168.0], [331.27121, 12.0], [485.151215, 150.0], [503.162109, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:205060 (delta mass: 175.0386 Da; putative annotation: N/A; putative formula: C8H5N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-1_NEG:scan:997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351912", "EXTRACTSCAN": "30373", "SCANS": "30373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0910000000-85d8f8ca239ff0d05916"}, "peaks": [[57.034801, 19.0], [59.014, 10.0], [71.014198, 11.0], [72.9935, 15.0], [85.0298, 84.0], [86.032997, 25.0], [99.009201, 26.0], [117.035301, 42.0], [118.038597, 35.0], [129.019897, 51.0], [130.022598, 26.0], [134.037903, 478.0], [135.041306, 412.0], [149.0616, 88.0], [150.064804, 84.0], [159.030502, 17.0], [191.057007, 71.0], [192.060806, 45.0], [193.051498, 730.0], [194.054901, 999.0], [209.067596, 195.0], [210.070908, 144.0], [268.076202, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 170.036 Da; putative annotation: N/A; putative formula: C5H7N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-4-3_NEG:scan:798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351913", "EXTRACTSCAN": "30374", "SCANS": "30374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-7945000000-67e4b518fd61b61e2fdd"}, "peaks": [[59.014099, 828.0], [71.014198, 284.0], [73.0299, 319.0], [85.029404, 68.0], [89.024696, 364.0], [100.758598, 39.0], [101.024803, 327.0], [113.025299, 127.0], [114.950302, 109.0], [119.035599, 195.0], [119.051102, 155.0], [134.754807, 43.0], [145.030701, 308.0], [146.287796, 42.0], [157.013107, 43.0], [158.940002, 108.0], [160.619202, 43.0], [161.061798, 75.0], [163.040604, 166.0], [183.103302, 232.0], [185.022598, 117.0], [187.041794, 125.0], [199.023102, 90.0], [201.113602, 91.0], [201.182007, 40.0], [202.930206, 108.0], [205.051102, 92.0], [216.578094, 43.0], [217.034195, 105.0], [227.033707, 310.0], [235.061905, 292.0], [257.044586, 46.0], [286.877594, 44.0], [287.093292, 41.0], [345.059998, 54.0], [352.133514, 43.0], [363.071503, 151.0], [363.167206, 999.0], [363.221588, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 370.1621 Da; putative annotation: Tuberonic acid glucoside; putative formula: C18H26O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351914", "EXTRACTSCAN": "30375", "SCANS": "30375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abj-9400000000-18f117077b8f27a169c4"}, "peaks": [[50.742298, 24.0], [59.013901, 999.0], [65.474998, 34.0], [71.013901, 523.0], [73.029602, 357.0], [78.959099, 328.0], [86.381302, 28.0], [89.024498, 709.0], [96.969498, 204.0], [99.008698, 277.0], [100.933502, 32.0], [101.024399, 217.0], [102.492302, 31.0], [119.035698, 49.0], [121.029404, 46.0], [125.024803, 76.0], [131.0354, 187.0], [131.071899, 62.0], [149.025299, 48.0], [149.045807, 342.0], [150.032501, 128.0], [165.055603, 222.0], [166.771393, 39.0], [178.939194, 38.0], [191.056595, 103.0], [195.8414, 40.0], [209.759293, 43.0], [282.758911, 43.0], [515.824219, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 234.1259 Da; putative annotation: (8aR,12S,12aR)-12-hydroxy-4-methyl-4,5,6,7,8,8a,12,12a-octahydro-1H-3-benzoxecine-2,9-dione; putative formula: C14H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301301_JF_TARA_TREC_SPE_DOM_002_Z00_PPL1_Neg:scan:2234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351915", "EXTRACTSCAN": "30376", "SCANS": "30376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9510100000-a8cbe61429f70024063c"}, "peaks": [[57.0336, 297.0], [59.012798, 510.0], [71.013, 222.0], [72.992104, 475.0], [73.028503, 453.0], [78.918098, 218.0], [79.9562, 565.0], [80.916, 197.0], [80.964203, 738.0], [83.049202, 206.0], [85.028603, 249.0], [87.007797, 418.0], [87.044098, 147.0], [95.0494, 159.0], [96.9589, 634.0], [97.028603, 172.0], [97.064796, 164.0], [99.044296, 193.0], [101.0233, 179.0], [109.065102, 182.0], [111.008202, 165.0], [111.044502, 229.0], [113.023903, 239.0], [115.039398, 161.0], [121.0653, 164.0], [123.044502, 144.0], [125.060303, 243.0], [127.039101, 164.0], [127.075699, 141.0], [135.080994, 153.0], [137.060196, 197.0], [139.039505, 162.0], [139.076004, 142.0], [151.075607, 163.0], [165.091904, 181.0], [177.091797, 151.0], [177.127899, 166.0], [199.169693, 179.0], [219.139801, 146.0], [219.370804, 235.0], [219.396698, 146.0], [233.1185, 153.0], [245.154602, 168.0], [263.1651, 141.0], [295.061798, 151.0], [321.169891, 168.0], [365.202606, 162.0], [383.168213, 153.0], [427.151703, 999.0], [427.20871, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00384677-01_C42H71NO29_ (delta mass: 527.2185 Da; putative annotation: N/A; putative formula: C27H34N3O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1579.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_RA2_01_8464:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351916", "EXTRACTSCAN": "30377", "SCANS": "30377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fu-2749023320-8d0844b443c6f85f250b"}, "peaks": [[87.008499, 336.0], [89.013397, 80.0], [95.009499, 67.0], [100.037598, 70.0], [101.024498, 146.0], [113.024597, 82.0], [114.384499, 73.0], [115.041801, 80.0], [139.039505, 54.0], [141.055099, 102.0], [143.033997, 348.0], [161.045395, 171.0], [162.056305, 130.0], [178.100601, 75.0], [179.052094, 70.0], [206.080307, 76.0], [212.096893, 56.0], [216.096603, 272.0], [221.079498, 105.0], [242.098694, 88.0], [245.104004, 170.0], [261.121887, 81.0], [302.117493, 55.0], [308.108704, 57.0], [320.133698, 176.0], [325.998199, 60.0], [344.127014, 117.0], [362.146515, 999.0], [363.135895, 103.0], [382.452698, 73.0], [384.120209, 65.0], [386.13089, 70.0], [489.210114, 56.0], [506.230499, 297.0], [566.252625, 119.0], [608.253174, 213.0], [609.280396, 123.0], [650.267822, 221.0], [668.238403, 116.0], [668.308228, 97.0], [728.293884, 192.0], [728.343872, 136.0], [729.359314, 61.0], [752.33667, 58.0], [770.307922, 227.0], [812.321228, 96.0], [890.351196, 203.0], [891.361511, 102.0], [932.351013, 137.0], [1052.405762, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 360.1211 Da; putative annotation: N/A; putative formula: C19H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:1952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351917", "EXTRACTSCAN": "30378", "SCANS": "30378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8910010000-580f68033ab384b4c76d"}, "peaks": [[57.0336, 197.0], [59.012901, 569.0], [71.012802, 299.0], [72.992203, 710.0], [73.028503, 813.0], [75.007599, 624.0], [81.033699, 182.0], [83.012802, 273.0], [83.048897, 209.0], [85.028297, 435.0], [87.007797, 392.0], [95.0495, 188.0], [97.028397, 355.0], [97.065002, 170.0], [99.007797, 330.0], [99.044197, 277.0], [101.023102, 297.0], [109.0289, 268.0], [109.0653, 198.0], [111.007896, 198.0], [111.044403, 235.0], [112.9842, 166.0], [113.023598, 268.0], [115.038597, 258.0], [115.919899, 277.0], [116.927399, 482.0], [121.064499, 244.0], [123.044098, 297.0], [125.023499, 258.0], [125.0606, 206.0], [125.8722, 190.0], [127.0392, 185.0], [131.034698, 170.0], [135.044495, 172.0], [137.060196, 363.0], [138.054993, 175.0], [147.850204, 175.0], [149.022903, 165.0], [149.061295, 206.0], [161.059402, 190.0], [163.075394, 227.0], [169.050201, 226.0], [189.089905, 235.0], [219.104004, 167.0], [220.880203, 857.0], [269.117493, 208.0], [303.162109, 165.0], [359.116302, 167.0], [461.181702, 158.0], [537.193176, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacrylic acid (delta mass: 85.0404 Da; putative annotation: N/A; putative formula: CH3N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-rf:scan:2151", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351918", "EXTRACTSCAN": "30379", "SCANS": "30379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3960000000-e1f90b415fc6d5a4b762"}, "peaks": [[41.996101, 67.0], [53.0369, 67.0], [59.0065, 78.0], [59.137199, 67.0], [61.987202, 78.0], [71.041496, 78.0], [72.992599, 78.0], [80.047401, 78.0], [83.047501, 67.0], [85.057503, 155.0], [87.045601, 78.0], [92.997299, 78.0], [106.035896, 233.0], [107.052803, 67.0], [110.032402, 67.0], [111.035599, 67.0], [113.015503, 67.0], [115.070099, 67.0], [118.997101, 67.0], [120.052696, 233.0], [121.038696, 155.0], [123.038399, 67.0], [124.042801, 67.0], [125.024597, 67.0], [126.037102, 67.0], [126.944298, 67.0], [127.074203, 67.0], [129.047897, 67.0], [130.086105, 67.0], [133.019806, 78.0], [135.0439, 78.0], [149.004807, 78.0], [155.108093, 78.0], [168.052002, 155.0], [171.084503, 78.0], [173.116196, 78.0], [174.0383, 78.0], [183.055405, 78.0], [185.095596, 78.0], [193.125397, 78.0], [195.014694, 78.0], [197.088806, 78.0], [201.030701, 78.0], [212.018906, 78.0], [225.094498, 311.0], [226.054901, 78.0], [227.106293, 999.0], [228.007294, 78.0], [253.141006, 78.0], [271.192596, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 350.122 Da; putative annotation: N/A; putative formula: C15H26O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351919", "EXTRACTSCAN": "30380", "SCANS": "30380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-9400010000-b9952ed7988de0394826"}, "peaks": [[59.013, 437.0], [71.0131, 609.0], [72.992401, 265.0], [73.028503, 345.0], [75.007797, 999.0], [78.3871, 129.0], [81.034103, 167.0], [83.012802, 192.0], [84.416702, 117.0], [85.028801, 848.0], [85.321297, 108.0], [87.007896, 422.0], [89.023598, 344.0], [95.012703, 122.0], [95.049301, 116.0], [96.9589, 166.0], [97.028503, 268.0], [99.007599, 299.0], [99.044296, 319.0], [101.0233, 530.0], [109.028603, 156.0], [111.044403, 137.0], [113.023499, 695.0], [113.730598, 122.0], [125.023201, 133.0], [127.0392, 199.0], [131.033798, 135.0], [139.039093, 198.0], [145.0513, 126.0], [150.408401, 117.0], [157.049606, 178.0], [163.8638, 107.0], [168.014603, 115.0], [177.054703, 113.0], [177.076294, 145.0], [220.753403, 457.0], [220.780701, 227.0], [313.151215, 133.0], [334.754791, 116.0], [370.508514, 171.0], [391.130096, 115.0], [414.246094, 116.0], [421.378601, 139.0], [502.494385, 115.0], [513.180786, 672.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 38:5 (delta mass: 179.0356 Da; putative annotation: N/A; putative formula: C6H14NO-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "762.509000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:6771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351920", "EXTRACTSCAN": "30381", "SCANS": "30381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0289000000-d6ae4bcdbb9d578392da"}, "peaks": [[59.012798, 26.0], [78.958, 40.0], [140.011505, 83.0], [152.995697, 80.0], [196.037994, 59.0], [205.196198, 27.0], [253.218307, 15.0], [255.2332, 76.0], [256.236786, 41.0], [259.243286, 108.0], [279.232513, 657.0], [281.247986, 18.0], [303.232605, 999.0], [437.26709, 15.0], [476.27829, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 71.0525 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "408.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:13816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351921", "EXTRACTSCAN": "30382", "SCANS": "30382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9400000000-94f8994a16af6c44e9b5"}, "peaks": [[59.872601, 85.0], [60.827999, 92.0], [61.1199, 91.0], [61.512699, 94.0], [62.352402, 96.0], [65.794899, 100.0], [67.0681, 107.0], [69.194298, 103.0], [69.4757, 102.0], [71.392998, 98.0], [76.558098, 111.0], [78.471298, 99.0], [88.060699, 119.0], [91.913696, 278.0], [99.925598, 999.0], [100.925797, 114.0], [115.9207, 328.0], [116.928497, 641.0], [117.455002, 107.0], [122.667, 104.0], [173.822006, 123.0], [279.23349, 206.0], [395.86911, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 328.1677 Da; putative annotation: N/A; putative formula: C15H21N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ57_neg_1:scan:2277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351922", "EXTRACTSCAN": "30383", "SCANS": "30383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0629-9821120000-851012525ac7625ba6c9"}, "peaks": [[57.033501, 253.0], [59.012798, 660.0], [69.0336, 125.0], [71.012604, 170.0], [71.049103, 169.0], [72.991997, 352.0], [73.028397, 201.0], [79.956398, 226.0], [80.964401, 207.0], [83.049004, 137.0], [85.028503, 200.0], [87.007599, 242.0], [87.044403, 188.0], [96.959, 359.0], [97.028397, 145.0], [99.0439, 116.0], [107.0494, 113.0], [109.064301, 150.0], [111.044296, 152.0], [113.023804, 150.0], [116.927299, 216.0], [121.064697, 140.0], [123.043701, 112.0], [123.080704, 212.0], [125.059601, 148.0], [126.904198, 742.0], [135.080902, 110.0], [137.060303, 136.0], [139.075699, 151.0], [147.0802, 135.0], [149.095596, 140.0], [151.075607, 123.0], [155.070801, 105.0], [159.079407, 103.0], [161.2677, 110.0], [179.107697, 109.0], [218.237793, 847.0], [241.1586, 138.0], [243.139206, 135.0], [283.205292, 106.0], [303.141693, 138.0], [327.157715, 118.0], [345.207092, 122.0], [389.192505, 143.0], [389.241302, 127.0], [433.178589, 119.0], [459.199005, 146.0], [477.209198, 173.0], [503.189514, 156.0], [521.206726, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 24.0215 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:15_0_M_Control_YMS_B3_Neg:scan:1973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351923", "EXTRACTSCAN": "30384", "SCANS": "30384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0910000000-8aa606bb6820d0d5dd9c"}, "peaks": [[81.044403, 36.0], [82.039398, 106.0], [83.023804, 45.0], [91.028603, 55.0], [92.012398, 25.0], [92.023804, 43.0], [93.044296, 53.0], [95.023598, 28.0], [100.075203, 34.0], [105.044197, 62.0], [106.039597, 144.0], [107.023399, 53.0], [107.034897, 71.0], [107.059998, 32.0], [109.0392, 25.0], [116.024101, 33.0], [118.039597, 47.0], [119.023804, 56.0], [119.047798, 38.0], [120.055397, 28.0], [121.039703, 27.0], [121.050301, 72.0], [124.050003, 44.0], [128.070694, 32.0], [130.085907, 477.0], [132.029404, 36.0], [132.055099, 152.0], [133.038193, 714.0], [133.050293, 91.0], [134.024399, 31.0], [134.034897, 102.0], [134.045593, 999.0], [136.050705, 24.0], [145.050507, 30.0], [147.066193, 61.0], [148.050095, 125.0], [157.051193, 49.0], [158.046997, 26.0], [158.060196, 48.0], [159.054398, 36.0], [159.066498, 55.0], [160.0504, 69.0], [161.045303, 28.0], [161.081696, 27.0], [162.053207, 50.0], [175.061295, 265.0], [175.097702, 38.0], [202.049301, 40.0], [202.073395, 81.0], [202.1091, 543.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 712.4411 Da; putative annotation: N/A; putative formula: C39H60N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:13706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351924", "EXTRACTSCAN": "30385", "SCANS": "30385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-5950010000-af4d029bb94c58370163"}, "peaks": [[51.192001, 69.0], [52.276699, 69.0], [56.581799, 68.0], [59.0117, 89.0], [59.012901, 461.0], [60.468102, 80.0], [70.522797, 71.0], [71.0131, 176.0], [72.312202, 80.0], [86.710503, 79.0], [89.024002, 296.0], [91.810699, 87.0], [91.913902, 110.0], [101.024101, 294.0], [102.9067, 78.0], [108.2257, 80.0], [113.024399, 152.0], [118.546303, 96.0], [130.298294, 78.0], [130.401199, 83.0], [132.029099, 82.0], [133.049896, 89.0], [143.250305, 88.0], [148.948807, 95.0], [165.128403, 302.0], [171.869507, 96.0], [183.138702, 986.0], [184.142105, 98.0], [228.1315, 105.0], [232.792206, 98.0], [242.909698, 91.0], [252.548706, 104.0], [255.232697, 999.0], [256.236908, 112.0], [263.564301, 81.0], [277.668091, 98.0], [319.984894, 98.0], [348.040588, 87.0], [528.731018, 98.0], [549.069275, 108.0], [570.904602, 103.0], [622.148926, 89.0], [647.552612, 95.0], [652.95282, 91.0], [736.861694, 91.0], [814.543884, 104.0], [819.351624, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 220.1796 Da; putative annotation: N/A; putative formula: C11H20N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:9670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351925", "EXTRACTSCAN": "30386", "SCANS": "30386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9622000000-ca7556271c1a1d89433d"}, "peaks": [[51.725601, 18.0], [57.0331, 26.0], [59.012402, 999.0], [71.012199, 196.0], [71.048302, 26.0], [71.778397, 22.0], [72.991699, 25.0], [73.027802, 84.0], [75.007103, 61.0], [78.957199, 21.0], [85.027901, 205.0], [89.022697, 130.0], [92.482697, 23.0], [94.367203, 20.0], [95.0121, 53.0], [95.096603, 19.0], [99.006798, 69.0], [100.910202, 22.0], [101.0224, 75.0], [101.059097, 215.0], [106.204201, 22.0], [109.973602, 22.0], [111.748497, 18.0], [113.022598, 341.0], [113.058601, 63.0], [115.074898, 131.0], [127.074402, 92.0], [139.074005, 61.0], [141.015106, 48.0], [143.069305, 42.0], [157.0849, 74.0], [167.031204, 39.0], [175.022797, 69.0], [205.106201, 207.0], [207.173599, 21.0], [221.853195, 39.0], [221.873703, 25.0], [237.148102, 146.0], [249.108505, 32.0], [302.015686, 21.0], [313.967102, 20.0], [331.180298, 47.0], [353.194397, 399.0], [354.198212, 27.0], [372.986206, 30.0], [377.653503, 24.0], [392.989014, 24.0], [412.982513, 56.0], [413.234589, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 354.1947 Da; putative annotation: N/A; putative formula: C14H26N8OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_180NEG:scan:5312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351926", "EXTRACTSCAN": "30387", "SCANS": "30387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5742090000-9354149cc30278e9d21d"}, "peaks": [[50.985401, 46.0], [52.0867, 47.0], [53.802399, 42.0], [62.433601, 42.0], [71.014, 68.0], [78.420601, 42.0], [80.368103, 48.0], [85.0299, 175.0], [95.014297, 105.0], [95.045898, 43.0], [96.0177, 48.0], [97.0765, 41.0], [99.009201, 103.0], [107.914398, 39.0], [108.157204, 43.0], [113.0252, 551.0], [114.028198, 124.0], [114.555801, 44.0], [115.003998, 44.0], [137.765396, 57.0], [144.541107, 48.0], [145.394196, 46.0], [173.473801, 112.0], [175.025894, 109.0], [195.041, 52.0], [201.012604, 44.0], [204.264206, 42.0], [238.350494, 45.0], [256.8461, 43.0], [260.14389, 51.0], [261.147614, 51.0], [275.168213, 102.0], [276.170502, 61.0], [277.173004, 114.0], [286.195312, 82.0], [287.093903, 44.0], [320.162201, 50.0], [321.163696, 99.0], [351.184814, 69.0], [353.174103, 89.0], [353.237213, 67.0], [410.427704, 45.0], [449.314301, 56.0], [529.220398, 999.0], [529.267822, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML01167 Epinephrine (delta mass: 41.0001 Da; putative annotation: N/A; putative formula: H-1N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D160_NEG:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351927", "EXTRACTSCAN": "30388", "SCANS": "30388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1910000000-a413154c3e9ef13c2401"}, "peaks": [[66.352402, 119.0], [82.7789, 155.0], [93.5746, 122.0], [101.023804, 203.0], [141.016098, 188.0], [159.855698, 126.0], [163.060806, 999.0], [164.066299, 108.0], [175.305893, 120.0], [177.964005, 111.0], [182.693497, 110.0], [205.146896, 128.0], [214.138596, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-His (delta mass: 68.0632 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:52_b1t4_double_KO:scan:954", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351928", "EXTRACTSCAN": "30389", "SCANS": "30389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0951000000-3c318c13acb8f39e89b4"}, "peaks": [[59.012798, 15.0], [64.294899, 13.0], [81.044998, 40.0], [93.044899, 67.0], [110.071404, 999.0], [115.429802, 13.0], [136.050903, 88.0], [137.035202, 45.0], [137.694199, 14.0], [139.087097, 13.0], [145.097107, 28.0], [154.061798, 94.0], [169.0979, 29.0], [189.066895, 44.0], [195.149399, 16.0], [197.166, 75.0], [245.089294, 13.0], [249.135406, 54.0], [289.079712, 14.0], [291.219299, 705.0], [292.168304, 23.0], [296.318512, 13.0], [335.2099, 273.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Methyl-1H-benzimidazole (delta mass: 27.917 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "158.979000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060139:scan:166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351929", "EXTRACTSCAN": "30390", "SCANS": "30390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-e0a021f467aa996bbd7d"}, "peaks": [[114.419403, 148.0], [115.054298, 999.0], [116.053101, 187.0], [126.977203, 10.0], [131.057602, 81.0], [131.970001, 22.0], [139.964005, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 73.0186 Da; putative annotation: N/A; putative formula: CH4N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1102M_20210402_9wk_FBG:scan:1947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351930", "EXTRACTSCAN": "30391", "SCANS": "30391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4692000000-b1678304cd9a42e8d767"}, "peaks": [[57.275501, 85.0], [57.833698, 96.0], [59.012699, 215.0], [61.0042, 94.0], [68.291702, 102.0], [71.012703, 119.0], [71.251404, 85.0], [78.250999, 90.0], [80.622803, 89.0], [83.7332, 82.0], [85.003403, 96.0], [85.028297, 308.0], [90.018997, 86.0], [99.007599, 200.0], [103.694199, 94.0], [104.209198, 118.0], [105.009804, 100.0], [106.271896, 103.0], [110.764099, 86.0], [112.096603, 109.0], [113.023201, 891.0], [115.002602, 105.0], [117.642197, 102.0], [123.736198, 90.0], [125.137001, 91.0], [136.0569, 98.0], [144.503601, 91.0], [153.654495, 116.0], [175.023895, 139.0], [191.0439, 86.0], [202.133102, 101.0], [204.873093, 107.0], [210.067993, 139.0], [214.425797, 468.0], [214.432404, 846.0], [214.789398, 93.0], [225.091202, 999.0], [236.991394, 157.0], [237.123703, 143.0], [239.156403, 97.0], [283.47879, 94.0], [301.169006, 89.0], [303.999786, 371.0], [348.203796, 91.0], [359.874908, 99.0], [366.790588, 96.0], [380.42511, 105.0], [401.123688, 169.0], [401.162903, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 380.1678 Da; putative annotation: N/A; putative formula: C14H24N10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ58_neg_1:scan:4512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351931", "EXTRACTSCAN": "30392", "SCANS": "30392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vi-9531010000-259ca2e29eba7a21625b"}, "peaks": [[52.831001, 94.0], [59.012798, 288.0], [62.083, 107.0], [70.265602, 97.0], [71.012901, 363.0], [72.992104, 336.0], [74.806602, 102.0], [75.007698, 408.0], [78.917801, 138.0], [85.028297, 318.0], [87.007698, 221.0], [89.023201, 138.0], [89.873802, 94.0], [96.959099, 354.0], [113.023499, 440.0], [117.018097, 142.0], [126.904297, 891.0], [127.921799, 120.0], [193.035202, 132.0], [218.310501, 999.0], [243.852402, 107.0], [299.685699, 96.0], [303.146515, 162.0], [342.981598, 113.0], [350.662598, 105.0], [573.204285, 362.0], [573.2948, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 541.3257 Da; putative annotation: N/A; putative formula: C39H44NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "720.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E7:scan:1690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351932", "EXTRACTSCAN": "30393", "SCANS": "30393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-8693100000-ffb23f3c9fba69aa8134"}, "peaks": [[50.245602, 59.0], [53.974899, 67.0], [59.0131, 284.0], [61.551399, 70.0], [61.5905, 69.0], [64.375198, 72.0], [71.013298, 223.0], [75.637802, 90.0], [89.024002, 313.0], [90.878403, 75.0], [101.024399, 290.0], [113.024399, 160.0], [125.024803, 165.0], [136.844803, 86.0], [156.764099, 85.0], [161.044693, 82.0], [199.263107, 88.0], [235.083298, 125.0], [260.7901, 115.0], [279.233612, 999.0], [281.558014, 101.0], [318.047485, 93.0], [397.135406, 368.0], [415.146606, 153.0], [456.802307, 92.0], [633.216187, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Fenpiclonil (delta mass: 95.9944 Da; putative annotation: N/A; putative formula: C3N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CBQ_CCP:scan:1218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351933", "EXTRACTSCAN": "30394", "SCANS": "30394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0090000000-9c247fbfb600bf01fdd8"}, "peaks": [[72.825699, 41.0], [79.464699, 39.0], [196.9814, 55.0], [200.011093, 129.0], [207.993301, 119.0], [216.0056, 80.0], [218.984604, 63.0], [219.065201, 47.0], [223.0159, 82.0], [233.970993, 67.0], [234.980499, 114.0], [235.988403, 63.0], [244.001694, 303.0], [249.966293, 92.0], [251.983505, 134.0], [259.025696, 95.0], [261.965515, 80.0], [262.975586, 371.0], [263.983093, 320.0], [264.990997, 209.0], [267.006012, 156.0], [277.961792, 177.0], [279.983185, 206.0], [295.002014, 999.0], [295.03891, 60.0], [302.963013, 58.0], [303.172791, 103.0], [310.728394, 41.0], [330.96759, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 17.8388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Hippocampus_10_HILICneg:scan:9626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351934", "EXTRACTSCAN": "30395", "SCANS": "30395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5900000000-f6b4a69c17139f507264"}, "peaks": [[44.998299, 173.0], [58.820301, 43.0], [59.014, 418.0], [66.406097, 50.0], [71.014198, 215.0], [73.029999, 98.0], [80.917297, 67.0], [89.024597, 330.0], [92.919998, 282.0], [95.304604, 63.0], [99.887398, 54.0], [101.024399, 295.0], [112.986, 250.0], [119.035301, 76.0], [122.3666, 45.0], [136.910599, 199.0], [163.064499, 69.0], [180.813095, 519.0], [180.838806, 104.0], [180.990494, 177.0], [181.014801, 50.0], [181.072098, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 136.0518 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:1594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351935", "EXTRACTSCAN": "30396", "SCANS": "30396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-3900200000-a436dfa525df7c98aed6"}, "peaks": [[55.017601, 43.0], [57.033298, 50.0], [59.012501, 165.0], [64.284203, 44.0], [70.530403, 92.0], [70.534203, 85.0], [71.012497, 365.0], [73.028, 38.0], [85.028198, 337.0], [89.023102, 175.0], [95.012604, 195.0], [95.048897, 44.0], [101.023102, 80.0], [105.032997, 56.0], [108.020203, 119.0], [109.028099, 156.0], [113.023003, 839.0], [122.035896, 151.0], [123.043701, 698.0], [135.0439, 95.0], [150.030807, 356.0], [151.002396, 43.0], [151.038803, 999.0], [161.044098, 235.0], [284.433289, 43.0], [315.108307, 140.0], [367.124207, 60.0], [440.435303, 42.0], [443.227692, 45.0], [459.151398, 646.0], [477.174408, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 243.0745 Da; putative annotation: N/A; putative formula: C10H13NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "422.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351936", "EXTRACTSCAN": "30397", "SCANS": "30397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9610200000-fd5755a1ee6bf176b048"}, "peaks": [[59.012501, 323.0], [60.428001, 119.0], [71.012497, 731.0], [73.028099, 168.0], [74.382401, 101.0], [75.007301, 556.0], [85.027901, 883.0], [89.023003, 188.0], [101.023102, 165.0], [111.869202, 148.0], [113.022903, 999.0], [134.272003, 120.0], [150.498795, 131.0], [156.083099, 130.0], [161.045197, 184.0], [170.805801, 134.0], [196.6129, 125.0], [226.449097, 144.0], [264.849915, 141.0], [285.448395, 149.0], [295.348389, 246.0], [422.1297, 866.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 142.0632 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351937", "EXTRACTSCAN": "30398", "SCANS": "30398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9513000000-901992559257c7c209f5"}, "peaks": [[53.871101, 52.0], [57.033401, 82.0], [59.013, 267.0], [63.3591, 50.0], [69.0336, 81.0], [71.012802, 240.0], [71.049004, 60.0], [72.991997, 313.0], [73.028603, 271.0], [75.007599, 165.0], [81.033501, 78.0], [81.052498, 56.0], [83.012901, 119.0], [83.049202, 113.0], [85.028503, 201.0], [87.0075, 174.0], [87.0438, 92.0], [89.023499, 84.0], [89.860703, 52.0], [95.049004, 110.0], [97.019302, 46.0], [97.028297, 142.0], [99.007797, 85.0], [99.0438, 158.0], [101.023399, 136.0], [107.049103, 61.0], [109.028503, 73.0], [111.043999, 127.0], [113.023598, 270.0], [113.059898, 90.0], [115.038902, 149.0], [123.0448, 100.0], [125.059898, 101.0], [127.038803, 60.0], [129.055695, 58.0], [131.034195, 107.0], [139.039307, 64.0], [141.055099, 102.0], [147.512604, 60.0], [151.075699, 63.0], [159.492798, 64.0], [172.537796, 57.0], [173.932495, 53.0], [222.012894, 229.0], [229.073196, 56.0], [261.125305, 201.0], [287.110413, 172.0], [305.084412, 168.0], [305.121704, 999.0], [305.162689, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 77.0344 Da; putative annotation: N/A; putative formula: C4H3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "314.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351938", "EXTRACTSCAN": "30399", "SCANS": "30399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2930000000-b6f53b67cacfd3946bce"}, "peaks": [[54.058701, 48.0], [64.444, 56.0], [65.319901, 51.0], [71.012497, 154.0], [78.398903, 56.0], [79.597702, 53.0], [85.028, 88.0], [91.7976, 115.0], [91.802902, 129.0], [94.027901, 94.0], [101.023102, 99.0], [109.028, 145.0], [113.022697, 72.0], [116.049004, 65.0], [135.0439, 576.0], [136.047104, 542.0], [138.018402, 89.0], [147.754196, 56.0], [149.022507, 79.0], [150.030701, 122.0], [151.039093, 617.0], [152.042099, 588.0], [165.285706, 56.0], [194.052704, 144.0], [209.5009, 56.0], [220.0009, 60.0], [253.072693, 323.0], [254.075104, 999.0], [314.096313, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 23.0265 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C2_Hilic_neg:scan:2300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351939", "EXTRACTSCAN": "30400", "SCANS": "30400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yi-9800000000-48ecfb869410154f71f2"}, "peaks": [[61.987499, 999.0], [63.994099, 93.0], [64.005798, 193.0], [64.019302, 62.0], [65.014099, 598.0], [65.996201, 282.0], [66.009399, 188.0], [67.030197, 182.0], [68.0159, 175.0], [69.007599, 160.0], [81.043198, 182.0], [82.038902, 157.0], [89.013802, 127.0], [91.028702, 193.0], [92.024002, 287.0], [93.0112, 37.0], [94.026901, 159.0], [95.033699, 198.0], [96.018303, 170.0], [105.0438, 178.0], [106.001801, 79.0], [106.041603, 308.0], [107.028397, 60.0], [107.034798, 130.0], [108.022797, 60.0], [117.0168, 63.0], [119.027901, 168.0], [120.044098, 148.0], [121.036903, 117.0], [121.052299, 127.0], [122.024803, 213.0], [129.031097, 175.0], [133.025604, 111.0], [133.050903, 178.0], [133.062103, 67.0], [134.036697, 436.0], [134.053802, 391.0], [135.0159, 157.0], [135.029099, 78.0], [135.043701, 67.0], [136.025299, 113.0], [137.936401, 45.0], [139.930603, 160.0], [139.9384, 46.0], [148.043793, 47.0], [149.029404, 94.0], [149.041702, 82.0], [149.050705, 47.0], [149.059402, 71.0], [158.042206, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 481.449 Da; putative annotation: N/A; putative formula: C30H59NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.484000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_A15M_Neg_MS2_rep2:scan:4631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351940", "EXTRACTSCAN": "30401", "SCANS": "30401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9511108000-858dcd946fad79cffee1"}, "peaks": [[57.0336, 25.0], [57.467098, 12.0], [59.012798, 108.0], [61.228699, 12.0], [62.450001, 15.0], [64.107903, 13.0], [65.643402, 12.0], [67.637199, 12.0], [71.012901, 254.0], [72.992104, 50.0], [74.942101, 35.0], [75.007797, 74.0], [80.237198, 12.0], [81.925903, 13.0], [85.028603, 185.0], [87.007896, 99.0], [89.023499, 93.0], [95.013199, 16.0], [99.007797, 32.0], [101.023697, 15.0], [103.0028, 20.0], [113.019302, 22.0], [113.023697, 427.0], [115.0028, 17.0], [117.018402, 13.0], [124.616203, 13.0], [131.034195, 22.0], [146.294907, 12.0], [157.013702, 19.0], [157.711105, 12.0], [169.158997, 35.0], [175.024506, 33.0], [177.311401, 13.0], [193.035004, 15.0], [197.033905, 13.0], [217.478394, 33.0], [217.491592, 69.0], [272.063507, 12.0], [282.280914, 13.0], [303.367401, 99.0], [352.940186, 14.0], [375.800598, 12.0], [480.440796, 25.0], [485.0495, 14.0], [498.452789, 84.0], [589.187073, 13.0], [597.91272, 14.0], [648.434021, 13.0], [656.476685, 28.0], [674.484924, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 144.0425 Da; putative annotation: myo-Inositol, 1,2-anhydro-; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:1104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351941", "EXTRACTSCAN": "30402", "SCANS": "30402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200000000-b7e91d459fab2e885b44"}, "peaks": [[57.951, 141.0], [59.012402, 525.0], [71.012398, 450.0], [73.028099, 178.0], [80.694504, 164.0], [85.028099, 999.0], [87.007401, 237.0], [89.023003, 250.0], [91.2537, 141.0], [95.012497, 220.0], [98.0774, 141.0], [99.007004, 236.0], [113.022903, 459.0], [135.224396, 167.0], [143.033798, 193.0], [181.035797, 178.0], [215.887604, 187.0], [314.366699, 196.0], [319.0672, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 79.9305 Da; putative annotation: N/A; putative formula: HO-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.971000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_18_Col_Amb_1h_5ul_ddms2:scan:1060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351942", "EXTRACTSCAN": "30403", "SCANS": "30403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9300000000-f10f7312092d184b50ab"}, "peaks": [[55.1357, 53.0], [57.0336, 147.0], [59.012798, 118.0], [59.5723, 57.0], [61.9874, 142.0], [67.017998, 67.0], [68.110901, 52.0], [71.011497, 69.0], [71.012901, 999.0], [72.056999, 71.0], [72.992104, 191.0], [73.028603, 120.0], [82.9086, 59.0], [83.012802, 102.0], [87.007896, 106.0], [93.0336, 166.0], [96.942802, 58.0], [99.007896, 979.0], [101.140099, 58.0], [111.007797, 88.0], [111.044296, 60.0], [112.987198, 96.0], [113.8853, 63.0], [115.014801, 60.0], [118.699203, 57.0], [124.3666, 53.0], [129.018494, 106.0], [151.492493, 58.0], [152.916901, 104.0], [152.958694, 101.0], [170.969604, 86.0], [171.831696, 54.0], [173.044907, 179.0], [176.956497, 55.0], [211.715607, 71.0], [219.473297, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 430.2573 Da; putative annotation: N/A; putative formula: C23H42O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:998", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351943", "EXTRACTSCAN": "30404", "SCANS": "30404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hk9-9647053000-7dcc85c9ed4dc4914544"}, "peaks": [[59.012402, 169.0], [64.847397, 107.0], [68.404099, 218.0], [68.407799, 223.0], [71.012398, 338.0], [89.023102, 228.0], [101.022903, 250.0], [113.023102, 166.0], [119.033997, 237.0], [120.814697, 115.0], [161.045105, 157.0], [253.092896, 574.0], [327.217102, 999.0], [374.61441, 123.0], [459.176514, 119.0], [526.274414, 139.0], [563.30658, 568.0], [582.328796, 126.0], [609.351624, 457.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 188.1179 Da; putative annotation: N/A; putative formula: C9H12N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351944", "EXTRACTSCAN": "30405", "SCANS": "30405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-6580090000-1d88138cc4faf155f399"}, "peaks": [[59.012501, 210.0], [60.173199, 24.0], [68.614098, 76.0], [71.012703, 127.0], [71.493797, 30.0], [84.960098, 24.0], [87.198898, 26.0], [89.023102, 185.0], [89.316299, 28.0], [101.023003, 178.0], [103.0392, 30.0], [113.022797, 45.0], [119.033699, 38.0], [127.038399, 30.0], [131.034302, 28.0], [145.049194, 48.0], [152.082901, 85.0], [163.059998, 81.0], [205.070999, 731.0], [205.122192, 179.0], [247.081497, 44.0], [250.026794, 23.0], [315.045502, 29.0], [439.510406, 27.0], [531.245117, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 185.0838 Da; putative annotation: N/A; putative formula: C12H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:2258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351945", "EXTRACTSCAN": "30406", "SCANS": "30406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bvr-8951000000-a36ed52586a614662678"}, "peaks": [[59.012798, 999.0], [59.0159, 78.0], [60.0784, 58.0], [61.047798, 68.0], [71.012901, 217.0], [72.992203, 83.0], [73.486702, 73.0], [76.435097, 58.0], [79.809998, 69.0], [87.007797, 146.0], [89.023499, 338.0], [101.023804, 164.0], [119.0327, 63.0], [128.034103, 563.0], [133.194, 64.0], [140.034805, 202.0], [142.050003, 104.0], [146.044693, 73.0], [154.062302, 111.0], [159.867798, 60.0], [187.108704, 179.0], [188.055496, 315.0], [188.094101, 110.0], [188.112106, 328.0], [202.087997, 84.0], [220.509003, 219.0], [230.083496, 98.0], [259.130188, 87.0], [260.093201, 687.0], [260.131287, 300.0], [306.196289, 126.0], [350.109894, 259.0], [350.184998, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE 6-PHOSPHATE (delta mass: 52.0203 Da; putative annotation: N/A; putative formula: CN4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096849_n:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351946", "EXTRACTSCAN": "30407", "SCANS": "30407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r5-5921000000-07f61d0e39f30d6573f4"}, "peaks": [[59.012299, 308.0], [62.062901, 68.0], [69.032898, 119.0], [72.991699, 131.0], [75.007301, 72.0], [77.536102, 74.0], [78.957298, 113.0], [79.443199, 64.0], [80.963898, 142.0], [82.025803, 66.0], [85.027901, 114.0], [96.958702, 999.0], [96.968201, 180.0], [98.270203, 75.0], [109.360603, 85.0], [111.007103, 107.0], [111.043503, 116.0], [112.984802, 99.0], [113.023003, 283.0], [126.171898, 81.0], [139.9608, 78.0], [146.960403, 275.0], [151.038803, 133.0], [152.916397, 104.0], [153.018997, 98.0], [174.955597, 596.0], [175.096695, 882.0], [177.054794, 90.0], [179.033493, 104.0], [180.911896, 187.0], [191.001495, 493.0], [191.019196, 191.0], [191.091904, 201.0], [242.983597, 131.0], [243.084595, 229.0], [251.021896, 174.0], [254.880997, 140.0], [268.455994, 79.0], [277.699585, 88.0], [282.877014, 194.0], [300.129395, 78.0], [303.059296, 80.0], [310.872498, 93.0], [311.042786, 336.0], [311.080292, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 94.0881 Da; putative annotation: N/A; putative formula: C6H10N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F6:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351947", "EXTRACTSCAN": "30408", "SCANS": "30408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-1922000000-1d092c7c3b5b644e5617"}, "peaks": [[57.033798, 37.0], [59.013199, 165.0], [71.013397, 45.0], [73.028999, 53.0], [83.049896, 56.0], [85.0289, 75.0], [87.0084, 45.0], [97.065598, 41.0], [99.044998, 59.0], [101.024101, 38.0], [111.081497, 88.0], [113.060799, 41.0], [113.097, 60.0], [115.076302, 96.0], [121.029602, 999.0], [123.081398, 44.0], [125.097298, 532.0], [129.092407, 65.0], [137.098099, 58.0], [141.092499, 72.0], [155.107605, 77.0], [157.087402, 59.0], [169.087097, 45.0], [169.124298, 39.0], [171.1026, 172.0], [173.081497, 37.0], [181.066193, 412.0], [185.082199, 64.0], [185.118393, 292.0], [187.097702, 664.0], [194.198593, 37.0], [197.118607, 114.0], [199.077499, 51.0], [199.097305, 85.0], [201.113403, 61.0], [207.103195, 48.0], [213.1138, 87.0], [215.129501, 74.0], [217.107498, 46.0], [225.055405, 295.0], [225.1138, 117.0], [229.1091, 123.0], [241.108307, 48.0], [243.123993, 150.0], [327.087189, 68.0], [339.180115, 54.0], [342.114014, 63.0], [357.101013, 150.0], [357.168396, 636.0], [357.229492, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(4-Fluorophenyl)-1H-imidazole (delta mass: 10.0158 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "171.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_PPLblank_Neg_MS2:scan:3925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351948", "EXTRACTSCAN": "30409", "SCANS": "30409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-6900000000-e1615c6409576b7d45c5"}, "peaks": [[55.082802, 63.0], [57.4044, 66.0], [62.519199, 61.0], [63.637699, 62.0], [64.006401, 150.0], [65.012398, 75.0], [65.014099, 999.0], [65.998199, 60.0], [66.0093, 446.0], [68.254997, 68.0], [70.502701, 60.0], [78.102303, 64.0], [86.020699, 79.0], [89.014, 296.0], [90.009102, 534.0], [91.012604, 159.0], [91.029404, 78.0], [105.045097, 128.0], [106.040497, 132.0], [116.024696, 119.0], [117.020203, 125.0], [123.050598, 63.0], [129.033005, 95.0], [129.045303, 247.0], [130.040497, 305.0], [131.035995, 91.0], [135.211197, 66.0], [143.035706, 131.0], [144.019699, 90.0], [144.031204, 147.0], [144.038605, 119.0], [144.056107, 368.0], [146.410599, 78.0], [146.416901, 145.0], [146.423599, 240.0], [146.430603, 271.0], [146.438095, 334.0], [146.445099, 228.0], [146.451797, 137.0], [146.458405, 87.0], [161.981506, 71.0], [167.374603, 62.0], [171.0672, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 61.9998 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:1507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351949", "EXTRACTSCAN": "30410", "SCANS": "30410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00nb-6900000000-a4e8c37f3bf19df313aa"}, "peaks": [[71.012199, 322.0], [72.9916, 93.0], [75.007401, 122.0], [79.017601, 74.0], [81.032898, 448.0], [83.012299, 441.0], [83.048897, 140.0], [85.027901, 411.0], [87.044197, 77.0], [95.012497, 134.0], [97.027901, 875.0], [99.007202, 685.0], [99.0439, 137.0], [107.628502, 54.0], [109.027802, 282.0], [111.007797, 229.0], [113.022697, 445.0], [123.007401, 65.0], [124.987099, 145.0], [125.022903, 999.0], [127.002296, 108.0], [127.038696, 88.0], [129.0186, 66.0], [139.003006, 178.0], [141.018402, 472.0], [142.997803, 218.0], [143.034195, 73.0], [153.018799, 175.0], [156.977203, 213.0], [169.013, 798.0], [171.028702, 124.0], [177.460693, 58.0], [185.008804, 313.0], [185.024597, 82.0], [214.983994, 82.0], [215.018494, 252.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-4-Ethoxy-4-oxo-2-butenoic acid (delta mass: 129.0572 Da; putative annotation: N/A; putative formula: C3H8N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:RF7-07232018-3:scan:302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351950", "EXTRACTSCAN": "30411", "SCANS": "30411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-2920000000-6da466f287ed76115c5e"}, "peaks": [[58.034302, 139.0], [71.214302, 139.0], [72.044701, 139.0], [74.026802, 139.0], [86.019203, 139.0], [87.059303, 139.0], [88.930397, 139.0], [98.740196, 139.0], [99.053299, 278.0], [99.9235, 139.0], [101.082603, 139.0], [103.145302, 139.0], [108.058502, 139.0], [110.0532, 139.0], [126.878197, 139.0], [127.1726, 139.0], [127.626701, 139.0], [128.036896, 278.0], [128.878494, 139.0], [129.045197, 139.0], [132.106903, 139.0], [135.055206, 139.0], [135.837204, 139.0], [136.917099, 139.0], [139.046204, 139.0], [141.047699, 139.0], [141.977997, 139.0], [143.049805, 999.0], [145.062698, 139.0], [146.050598, 139.0], [166.068893, 139.0], [166.946899, 139.0], [168.9888, 139.0], [171.037506, 139.0], [179.042007, 139.0], [181.067001, 139.0], [181.789505, 139.0], [184.113297, 139.0], [186.887802, 139.0], [192.084, 139.0], [193.069397, 139.0], [197.048004, 139.0], [198.203094, 139.0], [210.084106, 278.0], [214.874496, 139.0], [215.0298, 139.0], [242.895294, 139.0], [254.0746, 139.0], [262.738586, 139.0], [272.094696, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 206.1312 Da; putative annotation: N/A; putative formula: C13H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:R1_neg_2:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351951", "EXTRACTSCAN": "30412", "SCANS": "30412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9512000000-10d1be7bd52472a302bc"}, "peaks": [[57.033699, 136.0], [59.012798, 999.0], [71.012901, 140.0], [72.992104, 226.0], [73.028503, 200.0], [75.007896, 108.0], [78.917801, 222.0], [79.956299, 242.0], [80.916199, 117.0], [80.964302, 226.0], [83.0495, 127.0], [85.028801, 127.0], [87.007896, 225.0], [87.044296, 108.0], [95.049698, 95.0], [96.959297, 178.0], [97.028801, 92.0], [99.044296, 175.0], [101.023804, 74.0], [107.049202, 69.0], [109.065201, 121.0], [111.044403, 185.0], [113.060204, 102.0], [115.039299, 142.0], [121.064903, 70.0], [123.044296, 118.0], [125.023804, 70.0], [125.060303, 128.0], [129.055695, 74.0], [137.060303, 162.0], [139.075806, 94.0], [149.060699, 69.0], [149.097, 97.0], [151.075806, 134.0], [155.070602, 67.0], [163.076401, 74.0], [167.071304, 78.0], [177.092194, 93.0], [179.070602, 75.0], [193.087601, 73.0], [205.123596, 106.0], [218.863693, 216.0], [259.133209, 70.0], [263.06189, 82.0], [323.079895, 159.0], [339.143097, 77.0], [383.092407, 171.0], [383.133301, 243.0], [383.175293, 241.0], [383.212494, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 679.6464 Da; putative annotation: N/A; putative formula: C47H85NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.703000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:851_SPC-WM_n:scan:7214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351952", "EXTRACTSCAN": "30413", "SCANS": "30413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-5901000000-f0728677330b30d97d66"}, "peaks": [[85.028297, 49.0], [87.007797, 48.0], [89.018898, 32.0], [89.023598, 999.0], [95.012802, 49.0], [101.023598, 841.0], [101.030998, 54.0], [113.023499, 481.0], [119.033897, 247.0], [131.034393, 63.0], [143.034103, 122.0], [161.044998, 114.0], [168.042999, 68.0], [179.055298, 58.0], [305.0448, 128.0], [367.358704, 66.0], [392.394409, 51.0], [650.64093, 194.0], [798.647705, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,2'-Dihydroxybiphenyl (delta mass: 86.0004 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:8439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351953", "EXTRACTSCAN": "30414", "SCANS": "30414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0390000000-1b16a1ed5e6e18e402be"}, "peaks": [[56.513, 96.0], [59.439899, 102.0], [143.048798, 155.0], [173.535004, 357.0], [173.554199, 215.0], [185.060196, 189.0], [209.059799, 170.0], [227.070297, 408.0], [229.458893, 87.0], [253.049698, 999.0], [271.059998, 472.0], [271.1539, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 509.48 Da; putative annotation: N/A; putative formula: C32H63NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.515000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep3:scan:3815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351954", "EXTRACTSCAN": "30415", "SCANS": "30415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9500010800-c754624745819f7fb99f"}, "peaks": [[51.385899, 17.0], [59.012699, 68.0], [71.012802, 252.0], [72.992104, 60.0], [75.007896, 77.0], [78.056999, 35.0], [78.0588, 20.0], [82.172401, 16.0], [85.028503, 226.0], [86.392303, 21.0], [87.007797, 88.0], [89.0233, 81.0], [99.008102, 40.0], [103.002899, 20.0], [113.023697, 389.0], [115.836304, 18.0], [117.018402, 32.0], [131.033798, 30.0], [131.756607, 17.0], [144.191605, 17.0], [173.507797, 16.0], [175.0242, 39.0], [177.845795, 20.0], [190.9216, 18.0], [193.034805, 21.0], [197.190796, 20.0], [207.639404, 16.0], [263.302795, 19.0], [282.278412, 23.0], [303.367615, 42.0], [317.949585, 19.0], [352.953796, 18.0], [443.642792, 18.0], [451.309814, 21.0], [497.952698, 19.0], [508.470886, 25.0], [526.481995, 86.0], [556.492126, 19.0], [642.508118, 19.0], [702.516296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 100.0309 Da; putative annotation: N/A; putative formula: C8H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_6LM_BESC-13-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run229:scan:3620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351955", "EXTRACTSCAN": "30416", "SCANS": "30416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-2940200000-2ee866f9c3b15bcbfdca"}, "peaks": [[55.624298, 12.0], [58.005299, 23.0], [59.013199, 186.0], [71.013298, 223.0], [72.992599, 45.0], [83.013397, 19.0], [83.049797, 40.0], [85.029099, 43.0], [87.008301, 17.0], [89.024101, 176.0], [93.033997, 25.0], [95.013702, 27.0], [99.009102, 12.0], [101.024399, 134.0], [111.044998, 38.0], [113.024498, 83.0], [115.040001, 66.0], [117.0345, 106.0], [119.036301, 58.0], [119.050102, 412.0], [121.029198, 42.0], [123.044998, 19.0], [129.055496, 28.0], [131.050003, 11.0], [132.0578, 41.0], [133.050507, 29.0], [133.065903, 166.0], [135.044907, 13.0], [145.029495, 499.0], [147.045303, 13.0], [149.060303, 11.0], [159.044998, 19.0], [161.060806, 355.0], [162.032898, 12.0], [163.0401, 296.0], [173.045395, 83.0], [177.055603, 109.0], [205.0504, 124.0], [235.060806, 23.0], [265.071106, 64.0], [284.07959, 12.0], [295.10321, 999.0], [335.096313, 11.0], [441.139893, 871.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-FRUCTOSE 6-PHOSPHATE (delta mass: 121.9023 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.925000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096890_n:scan:96", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351956", "EXTRACTSCAN": "30417", "SCANS": "30417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06tb-9183000000-cf8fc3b7a677882271c8"}, "peaks": [[55.054501, 79.0], [57.2453, 74.0], [59.012299, 157.0], [71.012398, 84.0], [71.0728, 66.0], [73.028, 112.0], [77.521202, 68.0], [78.957603, 999.0], [89.022903, 218.0], [92.926598, 185.0], [96.958603, 264.0], [96.968102, 669.0], [98.954399, 165.0], [98.973099, 131.0], [101.022797, 153.0], [128.092606, 76.0], [154.914993, 141.0], [162.047806, 133.0], [192.542496, 83.0], [222.902496, 128.0], [238.882401, 479.0], [244.898804, 150.0], [256.8992, 591.0], [259.022705, 179.0], [260.871185, 582.0], [261.033112, 131.0], [262.894012, 85.0], [296.852112, 640.0], [306.880798, 267.0], [312.827301, 416.0], [362.831299, 179.0], [380.094208, 84.0], [380.821594, 474.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2,3',4,5',6-pentol (delta mass: 51.9941 Da; putative annotation: N/A; putative formula: C3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep3:scan:1614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351957", "EXTRACTSCAN": "30418", "SCANS": "30418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000j-0690000000-48569eebef1c0ab36530"}, "peaks": [[147.044907, 80.0], [149.024399, 176.0], [151.003204, 249.0], [151.022003, 93.0], [152.004593, 64.0], [153.009094, 61.0], [157.031494, 77.0], [159.084793, 102.0], [161.061203, 80.0], [163.039307, 86.0], [168.057297, 61.0], [169.065094, 89.0], [171.045593, 64.0], [175.039795, 233.0], [177.018906, 48.0], [179.138107, 57.0], [182.113907, 64.0], [183.012497, 93.0], [183.047394, 115.0], [185.035599, 77.0], [187.0383, 115.0], [195.042603, 80.0], [198.030197, 137.0], [199.043396, 233.0], [201.014008, 83.0], [201.145294, 67.0], [203.108795, 89.0], [207.098907, 54.0], [209.115204, 64.0], [210.055099, 64.0], [211.040604, 89.0], [212.051605, 61.0], [214.024704, 54.0], [215.036407, 153.0], [216.036896, 48.0], [217.048203, 179.0], [217.062103, 131.0], [220.061203, 112.0], [223.038406, 124.0], [226.029602, 86.0], [238.996094, 93.0], [239.033295, 124.0], [241.049103, 124.0], [243.026901, 112.0], [251.052399, 73.0], [253.015305, 51.0], [265.142212, 83.0], [267.028503, 102.0], [268.03891, 64.0], [285.040192, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 72.0227 Da; putative annotation: N/A; putative formula: C2H5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:1237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351958", "EXTRACTSCAN": "30419", "SCANS": "30419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l0-3892000000-d00ddb643873c9092036"}, "peaks": [[51.772099, 81.0], [59.0144, 250.0], [71.014603, 169.0], [73.029999, 107.0], [89.025497, 88.0], [101.024902, 175.0], [113.025101, 98.0], [123.046097, 173.0], [153.020706, 318.0], [168.043793, 326.0], [181.052505, 508.0], [181.085999, 105.0], [210.095505, 94.0], [211.060303, 999.0], [217.001404, 110.0], [272.941589, 450.0], [292.81189, 105.0], [327.112091, 120.0], [373.100494, 181.0], [373.214508, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 350.1386 Da; putative annotation: N/A; putative formula: C20H14N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B0:scan:2458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351959", "EXTRACTSCAN": "30420", "SCANS": "30420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8634900000-115580a351a8d5b65128"}, "peaks": [[53.683701, 60.0], [57.034801, 152.0], [59.014, 254.0], [72.993401, 215.0], [73.0298, 105.0], [80.965599, 74.0], [83.050697, 90.0], [85.029999, 81.0], [87.009003, 137.0], [87.045601, 72.0], [97.029999, 73.0], [97.066498, 79.0], [99.009201, 64.0], [99.045898, 101.0], [109.066498, 62.0], [111.045799, 90.0], [113.024902, 96.0], [115.041, 67.0], [116.929298, 61.0], [121.066803, 76.0], [123.045898, 71.0], [123.082497, 64.0], [125.061401, 86.0], [127.040604, 59.0], [135.081604, 63.0], [137.098007, 56.0], [139.0401, 57.0], [139.077805, 71.0], [151.077499, 64.0], [191.108002, 58.0], [201.129196, 68.0], [217.124802, 69.0], [245.120605, 56.0], [245.155502, 86.0], [271.133698, 65.0], [271.171387, 73.0], [289.144989, 64.0], [289.182495, 149.0], [305.141388, 57.0], [315.162109, 81.0], [333.13269, 57.0], [333.172485, 99.0], [351.182587, 73.0], [359.146912, 56.0], [377.158112, 192.0], [395.172302, 99.0], [421.1474, 181.0], [439.164612, 173.0], [465.139709, 236.0], [483.149689, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 154.0028 Da; putative annotation: Glyceryl phosphate - 40.0 eV; putative formula: C3H7O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P25_NEG:scan:65", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351960", "EXTRACTSCAN": "30421", "SCANS": "30421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9112000000-a06592017712a15d6ae7"}, "peaks": [[56.206699, 84.0], [59.012501, 191.0], [59.578899, 67.0], [63.938099, 87.0], [65.414497, 83.0], [67.044701, 75.0], [70.753601, 177.0], [71.012497, 247.0], [78.957703, 999.0], [78.961998, 89.0], [85.028603, 93.0], [89.023102, 113.0], [101.023399, 98.0], [113.023003, 146.0], [171.004807, 90.0], [200.844803, 84.0], [208.349396, 74.0], [213.015305, 97.0], [225.087906, 87.0], [225.893799, 82.0], [305.059998, 375.0], [305.091705, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 32.026 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_20:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351961", "EXTRACTSCAN": "30422", "SCANS": "30422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-4883031cc5006310daf0"}, "peaks": [[78.958, 10.0], [120.044403, 121.0], [122.023804, 89.0], [124.075699, 12.0], [148.039597, 999.0], [180.029907, 11.0], [180.065994, 40.0], [180.102203, 15.0], [192.0298, 109.0], [192.065002, 10.0], [223.839401, 27.0], [224.055893, 166.0], [224.095306, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Trehalose (delta mass: 91.932 Da; putative annotation: N/A; putative formula: CHO-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T1_Pre:scan:8408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351962", "EXTRACTSCAN": "30423", "SCANS": "30423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-8967100000-5c4325127e84a64d500b"}, "peaks": [[53.333401, 64.0], [58.9907, 56.0], [59.013199, 250.0], [60.389999, 59.0], [63.5966, 57.0], [64.9785, 52.0], [65.6819, 62.0], [71.013397, 304.0], [80.188004, 61.0], [80.269501, 58.0], [84.5839, 75.0], [85.029198, 108.0], [89.024101, 513.0], [101.024498, 217.0], [101.752296, 63.0], [108.926903, 86.0], [112.985603, 94.0], [119.035103, 117.0], [119.050201, 82.0], [123.045403, 90.0], [125.024399, 125.0], [145.051102, 92.0], [151.003799, 250.0], [160.554398, 63.0], [167.035004, 247.0], [169.014297, 105.0], [175.3936, 70.0], [179.056305, 105.0], [189.3311, 77.0], [233.2155, 78.0], [235.045303, 70.0], [241.643097, 66.0], [271.060791, 421.0], [281.232788, 58.0], [290.905609, 70.0], [299.991089, 700.0], [300.998596, 999.0], [302.002014, 180.0], [314.648285, 68.0], [315.087494, 232.0], [389.414612, 89.0], [401.546997, 78.0], [418.167206, 86.0], [433.040009, 249.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 304.022 Da; putative annotation: N/A; putative formula: C14H8O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:7158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351963", "EXTRACTSCAN": "30424", "SCANS": "30424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lya-3693000000-1f59fd676a794f8942eb"}, "peaks": [[59.0131, 423.0], [71.013298, 306.0], [73.028999, 99.0], [85.028999, 76.0], [89.024002, 578.0], [101.0242, 700.0], [101.060699, 160.0], [113.0243, 192.0], [119.034897, 187.0], [125.0243, 258.0], [128.035202, 85.0], [152.745102, 59.0], [161.024506, 124.0], [161.046097, 63.0], [163.039902, 114.0], [169.014099, 468.0], [170.017593, 61.0], [177.055801, 113.0], [179.034805, 60.0], [179.056, 81.0], [189.019394, 149.0], [190.027893, 60.0], [191.034897, 132.0], [205.050598, 130.0], [217.013702, 110.0], [221.045502, 82.0], [231.029907, 77.0], [233.009003, 209.0], [245.009003, 61.0], [247.0242, 338.0], [248.027496, 308.0], [249.029297, 78.0], [249.041, 290.0], [250.042999, 70.0], [250.858994, 59.0], [259.024597, 97.0], [259.995911, 476.0], [261.003815, 999.0], [262.007294, 97.0], [274.008087, 115.0], [275.020386, 263.0], [292.01889, 143.0], [293.030304, 171.0], [300.999298, 142.0], [303.014008, 83.0], [335.040894, 717.0], [336.044403, 150.0], [395.061798, 640.0], [396.065613, 105.0], [413.014801, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 474.4056 Da; putative annotation: N/A; putative formula: C27H50N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "635.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_CSHneg_Sa_07:scan:2740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351964", "EXTRACTSCAN": "30425", "SCANS": "30425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hn0-6900000000-ced6183f9b180fb1dc2e"}, "peaks": [[71.012398, 811.0], [73.027702, 110.0], [85.028, 87.0], [89.022797, 999.0], [89.133202, 76.0], [101.022598, 668.0], [102.6912, 65.0], [113.022903, 614.0], [119.0336, 520.0], [123.839104, 82.0], [161.044403, 111.0], [176.374695, 67.0], [179.055099, 152.0], [197.1548, 284.0], [197.175797, 179.0], [260.871796, 86.0], [325.911499, 75.0], [575.426025, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 164.0584 Da; putative annotation: N/A; putative formula: C8H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:2648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351965", "EXTRACTSCAN": "30426", "SCANS": "30426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9513000000-ad35e9cb830ba99553f3"}, "peaks": [[56.0495, 132.0], [59.012901, 262.0], [64.997704, 127.0], [71.012901, 258.0], [74.023003, 140.0], [89.023399, 999.0], [90.269699, 137.0], [91.981796, 121.0], [113.747398, 130.0], [128.034195, 372.0], [149.044907, 145.0], [163.061096, 165.0], [181.072205, 305.0], [181.103806, 137.0], [222.529099, 152.0], [233.516998, 148.0], [313.058105, 153.0], [313.105286, 317.0], [313.148499, 285.0], [313.238007, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-omega-Acetylhistamine (delta mass: 96.8906 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_23_HILICneg:scan:8029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351966", "EXTRACTSCAN": "30427", "SCANS": "30427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1980000000-f5eac26755acf42da056"}, "peaks": [[40.6115, 27.0], [80.965103, 48.0], [81.046204, 34.0], [81.938202, 33.0], [97.899498, 32.0], [98.907402, 55.0], [110.072403, 608.0], [125.918098, 63.0], [152.082794, 186.0], [177.936493, 197.0], [178.944305, 144.0], [207.970993, 999.0], [214.005096, 92.0], [221.841202, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1H-Indol-5-yl)ethanone (delta mass: 42.9352 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:7371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351967", "EXTRACTSCAN": "30428", "SCANS": "30428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1900000000-be39dbda9455d0ded99c"}, "peaks": [[59.014, 158.0], [60.017399, 19.0], [79.957603, 82.0], [80.965599, 14.0], [114.011902, 353.0], [138.032501, 22.0], [158.001907, 999.0], [158.037292, 11.0], [158.0616, 70.0], [158.098206, 15.0], [159.0569, 13.0], [159.973099, 167.0], [161.990097, 11.0], [161.999405, 15.0], [182.014297, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 253.103 Da; putative annotation: N/A; putative formula: C8H22N3P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "462.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_19LM_BESC-234-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run272:scan:2220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351968", "EXTRACTSCAN": "30429", "SCANS": "30429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9420700000-bbbf64ffa1a3b2998bf2"}, "peaks": [[55.324501, 19.0], [57.033798, 20.0], [58.005299, 26.0], [59.013199, 268.0], [60.016399, 41.0], [61.307098, 22.0], [71.013397, 307.0], [72.016701, 56.0], [72.179398, 19.0], [72.400497, 19.0], [72.9925, 41.0], [73.029099, 70.0], [76.502899, 20.0], [83.013298, 38.0], [84.016502, 20.0], [85.029297, 132.0], [86.032501, 44.0], [89.0242, 123.0], [90.028297, 22.0], [99.008797, 35.0], [101.024399, 187.0], [102.028, 66.0], [109.536499, 20.0], [110.676697, 27.0], [113.024498, 70.0], [114.027901, 35.0], [131.035004, 91.0], [135.132797, 20.0], [138.999496, 21.0], [149.045395, 52.0], [149.179199, 23.0], [161.044998, 45.0], [223.547302, 23.0], [243.031494, 22.0], [255.032501, 50.0], [269.102386, 74.0], [270.106812, 113.0], [271.025604, 139.0], [300.027313, 62.0], [301.035187, 33.0], [401.146698, 123.0], [402.14859, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 534.4843 Da; putative annotation: N/A; putative formula: C35H68O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:6239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351969", "EXTRACTSCAN": "30430", "SCANS": "30430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7300000900-54356988fc615a0c28ee"}, "peaks": [[59.013802, 95.0], [71.013802, 178.0], [72.017197, 28.0], [72.992996, 72.0], [75.008499, 68.0], [80.8358, 53.0], [83.036301, 25.0], [85.029404, 162.0], [87.008598, 71.0], [89.0243, 63.0], [94.209297, 26.0], [99.008598, 24.0], [113.024399, 286.0], [114.027901, 76.0], [281.407288, 32.0], [290.687897, 33.0], [551.485474, 54.0], [709.500977, 30.0], [727.374084, 30.0], [727.519775, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1r,3R,4s,5S)-4-(((2E)-3-(3,4-Dihydroxyphenyl)prop-2-enoyl)oxy)-1,3,5-trihydroxycyclohexanecarboxylic acid (delta mass: 406.1361 Da; putative annotation: N/A; putative formula: C23H24N2OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C5_GC5_01_8318:scan:234", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351970", "EXTRACTSCAN": "30431", "SCANS": "30431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0901000000-b222f74eb6df798bbb73"}, "peaks": [[85.027496, 13.0], [101.060501, 12.0], [135.041306, 18.0], [155.036896, 13.0], [161.029907, 27.0], [173.043396, 56.0], [179.036499, 46.0], [191.055496, 999.0], [192.057205, 32.0], [274.122711, 10.0], [351.126495, 21.0], [353.087006, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SALBUTAMOL (delta mass: 34.0418 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351971", "EXTRACTSCAN": "30432", "SCANS": "30432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1090000000-164b3c631886180be41a"}, "peaks": [[72.0439, 29.0], [98.023201, 286.0], [99.007301, 12.0], [156.138, 15.0], [168.138199, 34.0], [170.153793, 22.0], [196.133408, 77.0], [210.149307, 32.0], [212.164795, 82.0], [226.180695, 24.0], [228.196304, 19.0], [236.1651, 20.0], [238.144501, 185.0], [254.175903, 999.0], [272.186707, 472.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 18.9847 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:2790", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351972", "EXTRACTSCAN": "30433", "SCANS": "30433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3900000000-633634a94f2bca9f5a2e"}, "peaks": [[56.920101, 26.0], [56.995499, 42.0], [59.013599, 286.0], [60.993, 52.0], [71.013901, 198.0], [73.0298, 50.0], [74.996498, 98.0], [85.029404, 62.0], [89.0242, 204.0], [96.020103, 33.0], [101.024101, 301.0], [113.024597, 41.0], [119.035103, 48.0], [122.967598, 37.0], [131.035294, 41.0], [135.045303, 31.0], [138.056396, 149.0], [138.941895, 120.0], [141.041, 27.0], [163.039993, 52.0], [163.061203, 117.0], [166.488602, 26.0], [166.955399, 27.0], [178.535995, 28.0], [180.839996, 999.0], [181.052094, 141.0], [181.062103, 63.0], [181.071106, 518.0], [181.267593, 29.0], [182.046997, 201.0], [182.073196, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol - 40.0 eV (delta mass: 374.1362 Da; putative annotation: N/A; putative formula: C15H27N4OPS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351973", "EXTRACTSCAN": "30434", "SCANS": "30434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-696f71ac963ec0e91e74"}, "peaks": [[57.0345, 51.0], [59.013901, 603.0], [71.010201, 29.0], [71.013901, 224.0], [73.029503, 32.0], [85.029503, 70.0], [89.024498, 163.0], [93.0345, 28.0], [100.933601, 130.0], [101.024498, 100.0], [107.050598, 49.0], [108.021698, 41.0], [109.029503, 41.0], [113.024696, 76.0], [115.9207, 44.0], [119.035301, 74.0], [121.029503, 186.0], [122.037399, 150.0], [123.045502, 29.0], [130.944107, 32.0], [133.050507, 39.0], [134.037704, 64.0], [135.0448, 86.0], [137.024399, 90.0], [138.032303, 293.0], [138.042099, 25.0], [139.076797, 94.0], [146.037506, 361.0], [149.060699, 29.0], [151.061096, 86.0], [161.047104, 29.0], [161.060699, 222.0], [164.048096, 25.0], [165.055801, 40.0], [166.064194, 88.0], [167.071701, 381.0], [179.056396, 48.0], [179.071198, 32.0], [183.050003, 45.0], [183.066498, 999.0], [183.102203, 249.0], [185.118393, 58.0], [197.118698, 41.0], [221.082306, 30.0], [225.111801, 95.0], [255.1259, 28.0], [295.103394, 66.0], [313.114899, 216.0], [327.12439, 166.0], [345.1185, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 136.0579 Da; putative annotation: N/A; putative formula: C2H8N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:2667", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351974", "EXTRACTSCAN": "30435", "SCANS": "30435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1910000000-bfc17c77076756f1f466"}, "peaks": [[59.012501, 106.0], [61.986801, 14.0], [71.012398, 107.0], [72.991699, 38.0], [73.027901, 18.0], [75.007103, 20.0], [85.028, 45.0], [87.007202, 36.0], [89.023003, 122.0], [91.801598, 18.0], [101.022903, 70.0], [109.028198, 14.0], [113.023102, 53.0], [117.033401, 19.0], [119.033501, 34.0], [121.027901, 14.0], [132.020401, 19.0], [132.029297, 16.0], [133.028503, 12.0], [134.035995, 264.0], [135.043793, 52.0], [137.0233, 14.0], [147.044205, 12.0], [147.065094, 17.0], [149.059402, 62.0], [160.015305, 424.0], [161.0233, 41.0], [164.046799, 52.0], [165.054306, 10.0], [165.075897, 72.0], [165.088806, 11.0], [167.033295, 11.0], [173.059692, 20.0], [175.039001, 999.0], [176.045898, 38.0], [178.026093, 18.0], [179.034393, 26.0], [179.070007, 91.0], [190.026001, 28.0], [191.070404, 65.0], [193.049606, 507.0], [205.049606, 74.0], [207.065704, 35.0], [223.060104, 24.0], [235.060303, 204.0], [265.072205, 34.0], [295.082489, 42.0], [337.09201, 15.0], [363.365814, 11.0], [503.177002, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 28.0886 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep2:scan:807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351975", "EXTRACTSCAN": "30436", "SCANS": "30436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9810000000-2edd7e2cac855ad99a90"}, "peaks": [[57.0345, 150.0], [58.006001, 77.0], [59.013802, 381.0], [69.034698, 86.0], [71.013901, 999.0], [72.993103, 240.0], [73.029602, 283.0], [75.008904, 227.0], [79.957497, 153.0], [80.965302, 263.0], [83.014, 189.0], [84.021797, 174.0], [85.029602, 701.0], [87.008904, 229.0], [87.045303, 94.0], [95.014, 127.0], [97.029602, 178.0], [99.008904, 138.0], [99.045502, 95.0], [101.024597, 210.0], [109.029602, 82.0], [112.0168, 185.0], [113.024597, 228.0], [125.024597, 164.0], [127.040497, 181.0], [129.019501, 127.0], [133.029694, 307.0], [133.041306, 138.0], [133.066498, 81.0], [133.077393, 146.0], [134.024994, 105.0], [134.061295, 174.0], [135.056595, 120.0], [149.024597, 226.0], [153.019806, 129.0], [165.019699, 82.0], [175.061096, 98.0], [177.019897, 227.0], [177.031006, 173.0], [177.057602, 106.0], [177.067307, 398.0], [177.076294, 111.0], [177.103806, 193.0], [178.0513, 113.0], [193.014603, 350.0], [221.0103, 191.0], [221.067093, 286.0], [221.093002, 129.0], [221.150894, 83.0], [221.203598, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dihydroxy-1,3-dimethylimidazolidin-2-one (delta mass: 72.0214 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A3_Hilic_neg:scan:6426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351976", "EXTRACTSCAN": "30437", "SCANS": "30437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-3900000000-3c0d86cc663dc2b7db3f"}, "peaks": [[70.0299, 111.0], [84.045502, 153.0], [85.028999, 61.0], [86.062698, 21.0], [87.056, 517.0], [88.040604, 999.0], [101.074501, 67.0], [102.055199, 336.0], [112.079597, 446.0], [113.077202, 177.0], [114.972298, 95.0], [128.036606, 627.0], [128.045395, 50.0], [129.029694, 151.0], [129.102097, 607.0], [136.937607, 493.0], [137.065796, 39.0], [138.936707, 52.0], [145.065903, 80.0], [154.943893, 166.0], [154.951904, 152.0], [155.083405, 318.0], [157.123001, 167.0], [173.093399, 584.0], [198.899399, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 221.0858 Da; putative annotation: N/A; putative formula: C6H16N5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_97:scan:359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351977", "EXTRACTSCAN": "30438", "SCANS": "30438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kg-0009200000-f9afd6cc27391b21e360"}, "peaks": [[146.112106, 35.0], [157.002502, 37.0], [165.167999, 55.0], [167.030502, 33.0], [175.235001, 24.0], [195.014404, 77.0], [200.869095, 25.0], [217.951599, 28.0], [228.943298, 29.0], [258.882507, 16.0], [274.080505, 40.0], [274.921204, 29.0], [279.213898, 23.0], [285.237213, 37.0], [286.231995, 39.0], [287.120514, 31.0], [292.294586, 18.0], [299.223907, 44.0], [301.418091, 30.0], [302.282715, 32.0], [303.192108, 20.0], [304.00119, 44.0], [305.3638, 23.0], [310.787811, 23.0], [319.360901, 99.0], [329.044586, 18.0], [337.0961, 47.0], [344.1474, 57.0], [346.169098, 21.0], [347.218994, 336.0], [348.295593, 55.0], [355.295288, 53.0], [361.097107, 118.0], [366.986511, 75.0], [371.008606, 44.0], [371.894897, 35.0], [373.188599, 278.0], [375.148102, 82.0], [388.994598, 141.0], [390.119293, 329.0], [391.123596, 999.0], [392.257294, 40.0], [397.215393, 115.0], [398.329315, 22.0], [399.180206, 220.0], [404.168915, 18.0], [416.095795, 158.0], [417.009186, 509.0], [417.526093, 37.0], [418.331909, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 77.9955 Da; putative annotation: N/A; putative formula: CH2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine90_Top10_NEG:scan:4859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351978", "EXTRACTSCAN": "30439", "SCANS": "30439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-4910000000-0a05490fddf0b938b9b8"}, "peaks": [[82.062103, 65.0], [82.063599, 59.0], [82.064301, 182.0], [82.065002, 461.0], [82.065697, 762.0], [82.066399, 899.0], [82.067101, 637.0], [82.067802, 339.0], [82.068497, 84.0], [98.061302, 56.0], [100.038498, 95.0], [100.039497, 178.0], [100.040398, 253.0], [100.041397, 217.0], [100.042297, 125.0], [108.021004, 65.0], [108.022003, 76.0], [108.023102, 63.0], [109.022301, 57.0], [109.023399, 133.0], [109.024498, 211.0], [109.025497, 202.0], [109.026604, 122.0], [126.052002, 120.0], [126.053398, 386.0], [126.054703, 709.0], [126.056099, 999.0], [126.057404, 861.0], [126.058701, 520.0], [126.060097, 206.0], [152.010101, 62.0], [152.011902, 75.0], [152.013702, 62.0], [153.012207, 79.0], [153.014008, 179.0], [153.015793, 200.0], [153.017593, 133.0], [153.019394, 62.0], [168.034393, 146.0], [168.036499, 273.0], [168.038498, 375.0], [168.040604, 297.0], [168.042603, 169.0], [170.045807, 58.0], [204.028702, 121.0], [204.031494, 222.0], [204.034302, 297.0], [204.037003, 231.0], [204.039795, 135.0], [204.042603, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Phenyl-1H-pyrazol-3-ylamine (delta mass: 128.9722 Da; putative annotation: N/A; putative formula: C2N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_23_Col_FR_1h_5ul_ddms2:scan:2493", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351979", "EXTRACTSCAN": "30440", "SCANS": "30440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1890000000-4aabdee47f0344bba98a"}, "peaks": [[71.435699, 15.0], [71.488899, 15.0], [72.008102, 78.0], [74.023804, 159.0], [90.971001, 17.0], [92.466202, 21.0], [93.590897, 17.0], [102.845398, 16.0], [106.140999, 15.0], [109.349297, 15.0], [116.049698, 562.0], [119.960098, 16.0], [122.354202, 17.0], [127.965897, 51.0], [129.057602, 22.0], [130.065399, 449.0], [131.036804, 67.0], [142.065506, 150.0], [142.633301, 15.0], [143.094101, 16.0], [144.044998, 92.0], [144.100601, 15.0], [151.526505, 18.0], [159.091995, 134.0], [169.718399, 15.0], [173.971405, 37.0], [187.949707, 18.0], [200.014603, 67.0], [203.082108, 999.0], [213.034302, 81.0], [223.028107, 40.0], [228.261093, 17.0], [230.924393, 20.0], [232.029694, 27.0], [241.0383, 259.0], [259.040314, 39.0], [287.035614, 192.0], [287.046906, 27.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 270.1832 Da; putative annotation: N/A; putative formula: C15H26O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_D9:scan:1020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351980", "EXTRACTSCAN": "30441", "SCANS": "30441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-6910400000-7120bb740ea43f915928"}, "peaks": [[59.013401, 325.0], [64.304604, 92.0], [66.934799, 93.0], [71.013397, 271.0], [73.029198, 126.0], [75.008499, 96.0], [82.7304, 99.0], [85.029297, 226.0], [86.022003, 109.0], [99.046097, 105.0], [101.024399, 273.0], [111.082001, 125.0], [112.908401, 113.0], [113.0243, 132.0], [113.925903, 96.0], [125.097298, 231.0], [131.352707, 115.0], [157.088394, 127.0], [160.712204, 107.0], [161.046707, 118.0], [171.103104, 209.0], [187.098495, 389.0], [201.1138, 318.0], [431.228302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 184.0894 Da; putative annotation: N/A; putative formula: C6H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F10_neg_1:scan:2510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351981", "EXTRACTSCAN": "30442", "SCANS": "30442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-9830010000-c6a1d57070517d14f4e2"}, "peaks": [[54.8466, 159.0], [57.033699, 172.0], [59.013, 354.0], [69.0336, 140.0], [71.012901, 161.0], [72.992302, 470.0], [73.028603, 999.0], [75.007797, 314.0], [81.033897, 177.0], [83.012901, 199.0], [87.007797, 402.0], [87.044098, 216.0], [95.049103, 215.0], [97.028801, 343.0], [98.0867, 140.0], [99.007797, 193.0], [99.044098, 209.0], [101.003403, 144.0], [101.023399, 334.0], [107.049797, 215.0], [111.008102, 156.0], [113.023697, 211.0], [115.039299, 248.0], [121.065102, 249.0], [123.043999, 314.0], [125.023598, 237.0], [127.039101, 224.0], [129.018799, 157.0], [131.034302, 155.0], [135.043793, 151.0], [137.059998, 231.0], [139.039795, 204.0], [139.996796, 145.0], [151.039597, 187.0], [151.076904, 165.0], [161.060898, 199.0], [167.071503, 247.0], [181.810104, 135.0], [193.087296, 161.0], [201.091202, 186.0], [217.086594, 192.0], [218.970001, 554.0], [218.997101, 687.0], [248.743103, 176.0], [285.151703, 160.0], [303.13501, 239.0], [317.103302, 205.0], [481.199585, 182.0], [525.200012, 713.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1416.2818 Da; putative annotation: N/A; putative formula: C87H169N3O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1595.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351982", "EXTRACTSCAN": "30443", "SCANS": "30443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-4901001000-f2a552cccebee005efde"}, "peaks": [[87.007797, 103.0], [89.023499, 999.0], [100.661697, 58.0], [101.0233, 857.0], [110.971397, 66.0], [113.023201, 408.0], [119.034103, 267.0], [128.937698, 65.0], [131.033905, 81.0], [143.033707, 98.0], [161.044998, 110.0], [171.498901, 59.0], [179.056702, 104.0], [203.459702, 61.0], [203.974304, 60.0], [305.029205, 124.0], [305.06601, 110.0], [335.2948, 93.0], [353.346008, 87.0], [433.215698, 75.0], [469.858612, 57.0], [634.614624, 139.0], [635.610596, 105.0], [709.041626, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 42.9847 Da; putative annotation: N/A; putative formula: CHNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_27_HILICneg:scan:9590", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351983", "EXTRACTSCAN": "30444", "SCANS": "30444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9600000000-c05529a520d825337cb4"}, "peaks": [[44.9981, 162.0], [46.2929, 75.0], [52.709599, 77.0], [59.014, 417.0], [66.292397, 80.0], [70.348099, 74.0], [71.014099, 210.0], [72.940804, 73.0], [72.993103, 532.0], [73.029602, 694.0], [74.678299, 73.0], [79.957802, 150.0], [83.014, 157.0], [85.029503, 547.0], [90.951698, 69.0], [99.009003, 84.0], [101.024597, 391.0], [104.441101, 66.0], [109.665802, 83.0], [113.024498, 999.0], [115.041397, 76.0], [125.873497, 83.0], [127.869904, 84.0], [131.035294, 356.0], [140.813904, 64.0], [157.014099, 155.0], [162.983597, 130.0], [163.059601, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 125.0734 Da; putative annotation: N/A; putative formula: C7H12NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060065:scan:1982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351984", "EXTRACTSCAN": "30445", "SCANS": "30445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0920000000-196b68a111f5a5eae547"}, "peaks": [[113.024399, 472.0], [115.817902, 73.0], [120.461998, 69.0], [120.518402, 76.0], [124.060699, 79.0], [125.457397, 67.0], [131.389694, 72.0], [131.428406, 121.0], [131.445404, 122.0], [131.460098, 124.0], [131.469498, 279.0], [131.474701, 188.0], [131.481201, 267.0], [131.485107, 455.0], [131.492096, 200.0], [131.496704, 124.0], [131.501495, 157.0], [131.5056, 87.0], [131.510406, 137.0], [136.0215, 68.0], [142.333298, 75.0], [158.677902, 72.0], [175.024597, 952.0], [179.087997, 81.0], [193.035294, 928.0], [193.834793, 82.0], [197.914993, 71.0], [198.774796, 85.0], [215.134705, 64.0], [262.213806, 74.0], [264.085114, 75.0], [276.136688, 88.0], [277.144287, 999.0], [284.858307, 85.0], [295.606415, 67.0], [358.771393, 63.0], [413.489014, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine (delta mass: 40.0058 Da; putative annotation: N/A; putative formula: CN2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:8_b2t1_Nrp:scan:412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351985", "EXTRACTSCAN": "30446", "SCANS": "30446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-0900000000-1676f2f2de71d4572419"}, "peaks": [[54.562801, 32.0], [55.0672, 29.0], [56.607498, 27.0], [57.1796, 32.0], [68.013199, 62.0], [87.704903, 31.0], [96.419899, 39.0], [103.948502, 34.0], [106.040398, 37.0], [107.060501, 31.0], [113.761101, 33.0], [119.060303, 88.0], [132.053894, 36.0], [134.070908, 73.0], [148.051102, 52.0], [161.058502, 268.0], [162.066803, 997.0], [174.065796, 80.0], [192.077393, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-1,3-Benzodiazole-5-carbaldehyde (delta mass: 41.9994 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048159TP60_1Philic_P3b4_01_14240:scan:2342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351986", "EXTRACTSCAN": "30447", "SCANS": "30447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-3900000000-72be3e2bc19f68e0524a"}, "peaks": [[32.5886, 64.0], [41.997898, 95.0], [42.3004, 36.0], [43.018799, 87.0], [43.756001, 30.0], [50.481602, 32.0], [65.013901, 221.0], [65.039299, 49.0], [68.0131, 69.0], [69.175697, 26.0], [74.120598, 58.0], [86.6287, 123.0], [89.025597, 286.0], [90.029503, 103.0], [92.023102, 85.0], [98.062897, 39.0], [105.010399, 87.0], [109.040604, 52.0], [111.058098, 107.0], [114.008598, 82.0], [114.0242, 613.0], [114.819397, 22.0], [115.020401, 999.0], [115.145599, 20.0], [115.236298, 23.0], [115.257301, 27.0], [115.566299, 48.0], [115.918602, 62.0], [116.023697, 68.0], [118.239304, 22.0], [127.039803, 74.0], [128.968903, 45.0], [130.035599, 72.0], [131.593903, 26.0], [141.019699, 52.0], [142.499695, 25.0], [143.409195, 25.0], [146.014099, 113.0], [156.008896, 52.0], [160.836899, 38.0], [160.998001, 52.0], [161.060104, 75.0], [161.812698, 23.0], [167.992996, 71.0], [172.043503, 36.0], [186.047195, 45.0], [186.104904, 116.0], [186.981003, 121.0], [187.042404, 441.0], [187.323807, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 18.0961 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:14742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351987", "EXTRACTSCAN": "30448", "SCANS": "30448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02w9-0229000000-9ef1f07688e68975845d"}, "peaks": [[99.924599, 63.0], [103.003502, 16.0], [103.919403, 48.0], [116.928497, 51.0], [142.875305, 76.0], [160.8414, 231.0], [162.838806, 212.0], [170.869293, 83.0], [195.1353, 22.0], [196.140106, 22.0], [197.149399, 22.0], [198.898193, 45.0], [202.112701, 23.0], [203.113205, 68.0], [207.130707, 160.0], [219.847794, 71.0], [239.124603, 74.0], [253.158401, 189.0], [263.168793, 77.0], [263.865295, 26.0], [287.224915, 161.0], [293.218994, 81.0], [313.239288, 266.0], [315.242493, 999.0], [315.267487, 56.0], [328.970001, 115.0], [329.213287, 29.0], [329.228607, 201.0], [329.944092, 86.0], [331.243286, 29.0], [332.250397, 72.0], [333.254791, 593.0], [333.265106, 260.0], [339.15799, 88.0], [374.911713, 31.0], [375.265015, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 176.0126 Da; putative annotation: N/A; putative formula: C10N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_E_FrNEG:scan:3940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351988", "EXTRACTSCAN": "30449", "SCANS": "30449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-66976739a611944bfeda"}, "peaks": [[71.013199, 129.0], [71.013496, 194.0], [71.013802, 178.0], [71.014, 107.0], [89.023903, 74.0], [89.0243, 147.0], [89.024696, 143.0], [89.025101, 73.0], [93.033401, 106.0], [93.033798, 257.0], [93.034203, 421.0], [93.034599, 477.0], [93.035103, 329.0], [93.0355, 170.0], [107.036697, 166.0], [107.037201, 273.0], [107.037697, 316.0], [107.0383, 224.0], [107.038803, 122.0], [108.044601, 90.0], [108.045097, 153.0], [108.045601, 154.0], [114.054703, 77.0], [114.055298, 141.0], [114.055901, 192.0], [114.056396, 153.0], [114.056999, 86.0], [121.027802, 264.0], [121.028397, 594.0], [121.028999, 950.0], [121.029701, 999.0], [121.030296, 656.0], [121.030899, 324.0], [121.031601, 85.0], [135.030701, 115.0], [135.031494, 246.0], [135.032196, 385.0], [135.032898, 393.0], [135.033707, 252.0], [135.034393, 118.0], [150.055496, 80.0], [150.056396, 78.0], [166.086899, 90.0], [166.087906, 91.0], [178.050003, 86.0], [178.051102, 98.0], [178.0522, 78.0], [222.039597, 150.0], [222.041199, 180.0], [222.042801, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:B3p:scan:2897", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351989", "EXTRACTSCAN": "30450", "SCANS": "30450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1190000000-407a3e977c6e41ff18ad"}, "peaks": [[59.012402, 85.0], [71.012398, 50.0], [89.022903, 60.0], [101.023003, 40.0], [113.022903, 22.0], [119.033798, 25.0], [147.007599, 13.0], [148.015396, 20.0], [162.031097, 94.0], [163.037796, 13.0], [167.033493, 24.0], [253.050598, 12.0], [267.066803, 16.0], [269.04599, 49.0], [283.06131, 15.0], [284.069214, 59.0], [298.932495, 15.0], [299.09259, 999.0], [299.273285, 11.0], [300.095886, 86.0], [311.078613, 10.0], [479.111206, 20.0], [479.156891, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 701.6348 Da; putative annotation: N/A; putative formula: C31H75N17O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "880.691000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351990", "EXTRACTSCAN": "30451", "SCANS": "30451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9600000000-3676448b792b2d61979d"}, "peaks": [[61.2733, 18.0], [62.2719, 15.0], [64.057297, 15.0], [70.952103, 81.0], [70.956398, 185.0], [71.008904, 30.0], [71.012802, 732.0], [83.012901, 20.0], [85.028297, 62.0], [87.008003, 61.0], [89.023499, 999.0], [95.012703, 24.0], [96.9589, 19.0], [98.1996, 14.0], [101.023598, 787.0], [113.023697, 321.0], [119.034302, 281.0], [131.033905, 33.0], [143.034607, 69.0], [161.045502, 92.0], [167.351807, 18.0], [179.055695, 37.0], [289.25351, 25.0], [289.283997, 19.0], [326.144196, 19.0], [356.763489, 16.0], [365.340912, 30.0], [373.787811, 19.0], [390.375488, 36.0], [672.630798, 143.0], [717.049683, 26.0], [724.032593, 29.0], [834.653198, 27.0], [880.626099, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONATE (delta mass: 312.1369 Da; putative annotation: N/A; putative formula: C12H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087861:DOM_Interlab-LCMS_Lab7_A5M_NEG_MS2_rep2:scan:2128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351991", "EXTRACTSCAN": "30452", "SCANS": "30452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9401260000-5780bc9ac80fc2d68d43"}, "peaks": [[56.355598, 112.0], [56.359402, 94.0], [57.033001, 109.0], [59.012402, 220.0], [70.552902, 88.0], [71.012299, 117.0], [72.9916, 172.0], [73.028, 342.0], [78.957497, 75.0], [80.915298, 74.0], [80.963699, 115.0], [85.027901, 134.0], [87.007202, 181.0], [87.043602, 118.0], [95.048798, 84.0], [96.958603, 92.0], [97.028503, 97.0], [97.0644, 97.0], [99.007103, 122.0], [99.0438, 109.0], [107.049202, 101.0], [109.064598, 82.0], [111.007401, 99.0], [111.043999, 102.0], [113.022697, 77.0], [113.060097, 79.0], [121.064796, 76.0], [125.0233, 101.0], [126.903702, 82.0], [135.080704, 80.0], [139.075607, 104.0], [149.096695, 81.0], [165.091293, 93.0], [179.108002, 76.0], [241.159805, 79.0], [255.139999, 75.0], [299.165314, 90.0], [311.130402, 74.0], [343.155792, 101.0], [343.192902, 94.0], [355.156311, 84.0], [387.143494, 85.0], [387.185211, 85.0], [419.208191, 129.0], [431.169495, 96.0], [445.182495, 98.0], [463.235596, 231.0], [475.203613, 119.0], [507.184814, 999.0], [507.223389, 797.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 676.7124 Da; putative annotation: N/A; putative formula: C46H92O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.768000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:729_SFG-WM_n:scan:6446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351992", "EXTRACTSCAN": "30453", "SCANS": "30453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5900000000-a3b52a51dfbc1ff0c61d"}, "peaks": [[83.012901, 46.0], [85.028603, 80.0], [87.007797, 59.0], [89.010498, 12.0], [89.023399, 999.0], [90.026802, 68.0], [95.012703, 52.0], [97.028397, 12.0], [99.007797, 11.0], [101.017601, 16.0], [101.023399, 861.0], [102.026703, 84.0], [113.023399, 433.0], [114.026703, 47.0], [119.033897, 240.0], [120.036903, 22.0], [125.023598, 13.0], [131.033997, 57.0], [143.033798, 82.0], [149.044403, 24.0], [161.044693, 89.0], [162.048904, 12.0], [179.055298, 51.0], [237.221298, 17.0], [263.236694, 19.0], [305.046387, 13.0], [347.329712, 10.0], [364.357086, 12.0], [365.340302, 46.0], [366.344513, 43.0], [390.37381, 42.0], [391.375397, 39.0], [406.36441, 13.0], [407.37149, 13.0], [617.601624, 10.0], [629.597717, 13.0], [646.60553, 19.0], [647.616028, 142.0], [809.657715, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR309327 Feruloyl Hexoside (isomer of 847) (delta mass: 67.9875 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_CID:scan:3655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351993", "EXTRACTSCAN": "30454", "SCANS": "30454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-6e2eb76c046b5c1a58a0"}, "peaks": [[133.115295, 22.0], [134.036896, 32.0], [146.780197, 21.0], [148.746002, 47.0], [149.059906, 24.0], [154.137497, 24.0], [159.416, 27.0], [164.862793, 22.0], [173.529007, 41.0], [173.549805, 155.0], [178.027298, 48.0], [193.050293, 999.0], [193.070602, 46.0], [194.054199, 43.0], [214.631393, 25.0], [261.038086, 79.0], [355.103088, 115.0], [377.127594, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 332.2265 Da; putative annotation: N/A; putative formula: C21H33OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060141:scan:6940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351994", "EXTRACTSCAN": "30455", "SCANS": "30455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0002790000-16ff60463aa3e2e86274"}, "peaks": [[175.117798, 10.0], [319.346985, 101.0], [320.371094, 18.0], [331.251007, 39.0], [347.471985, 19.0], [348.279205, 26.0], [349.234711, 61.0], [350.235687, 71.0], [361.319305, 34.0], [373.211914, 11.0], [377.30069, 16.0], [389.303589, 23.0], [407.273712, 76.0], [408.206909, 28.0], [445.254913, 14.0], [447.267212, 27.0], [465.272491, 238.0], [466.274811, 42.0], [477.287201, 57.0], [478.219788, 17.0], [489.313507, 58.0], [490.278412, 13.0], [495.244202, 428.0], [496.254791, 126.0], [497.276306, 16.0], [507.236786, 999.0], [508.214905, 280.0], [509.266998, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 55.0419 Da; putative annotation: N/A; putative formula: C3H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D001d-14:scan:3032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351995", "EXTRACTSCAN": "30456", "SCANS": "30456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3950000000-0dfe02f914befcb39ea9"}, "peaks": [[65.013199, 156.0], [66.0084, 305.0], [73.316902, 45.0], [78.010696, 60.0], [81.044502, 80.0], [82.039597, 134.0], [87.996201, 55.0], [90.008499, 79.0], [91.028999, 69.0], [92.0242, 87.0], [94.079002, 56.0], [106.039902, 999.0], [107.035301, 164.0], [107.043297, 154.0], [120.055801, 123.0], [121.051003, 84.0], [132.055695, 117.0], [134.070602, 73.0], [145.050903, 85.0], [147.066101, 119.0], [148.062195, 176.0], [157.0513, 87.0], [161.082504, 106.0], [170.0466, 71.0], [171.067307, 134.0], [172.062302, 106.0], [185.082397, 98.0], [186.078094, 134.0], [196.063004, 121.0], [197.083801, 75.0], [198.078598, 93.0], [210.080307, 72.0], [213.089203, 115.0], [214.011703, 57.0], [214.084503, 328.0], [215.087296, 164.0], [225.087997, 76.0], [226.110397, 80.0], [226.494598, 57.0], [238.0896, 71.0], [238.111206, 114.0], [240.989899, 62.0], [249.385498, 52.0], [253.121201, 243.0], [280.036285, 85.0], [280.106812, 72.0], [280.133209, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 454.1314 Da; putative annotation: N/A; putative formula: C22H22N4O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351996", "EXTRACTSCAN": "30457", "SCANS": "30457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9200000000-cfaba10b03ce117b0ff4"}, "peaks": [[54.7425, 38.0], [55.019001, 50.0], [55.638901, 35.0], [57.0345, 83.0], [59.013901, 779.0], [67.018799, 99.0], [68.9981, 61.0], [69.951401, 47.0], [70.6092, 40.0], [71.013802, 999.0], [71.513702, 41.0], [73.029404, 217.0], [83.013802, 106.0], [83.439796, 45.0], [85.029602, 694.0], [87.008797, 121.0], [91.459099, 135.0], [91.463997, 44.0], [95.013802, 128.0], [95.621803, 46.0], [97.029701, 102.0], [99.008598, 79.0], [100.6185, 58.0], [100.8004, 47.0], [101.024399, 237.0], [111.008698, 69.0], [113.0242, 530.0], [131.035202, 176.0], [133.633301, 48.0], [173.045593, 105.0], [196.2267, 54.0], [245.066498, 128.0], [283.357697, 58.0], [305.089905, 114.0], [377.109192, 86.0], [443.197601, 62.0], [567.153503, 75.0], [585.169678, 236.0], [645.188721, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 264.2456 Da; putative annotation: N/A; putative formula: C18H32O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_S06:scan:2633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351997", "EXTRACTSCAN": "30458", "SCANS": "30458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-9620020000-cfd2f6088fb02e514463"}, "peaks": [[57.034801, 216.0], [59.014099, 305.0], [59.655201, 49.0], [68.013, 57.0], [69.033699, 58.0], [71.0131, 276.0], [73.028801, 158.0], [82.8022, 63.0], [83.049896, 86.0], [85.029503, 488.0], [87.008904, 548.0], [87.540199, 52.0], [94.137199, 53.0], [95.050301, 174.0], [97.029701, 255.0], [97.066002, 228.0], [99.045403, 115.0], [101.024101, 85.0], [113.024902, 128.0], [113.061203, 132.0], [115.040703, 97.0], [123.763, 56.0], [127.040398, 91.0], [129.056198, 60.0], [139.040298, 277.0], [143.071503, 150.0], [144.762497, 52.0], [157.050903, 999.0], [219.847595, 61.0], [221.841995, 213.0], [223.144196, 57.0], [255.233795, 618.0], [281.247803, 90.0], [300.953491, 247.0], [501.237488, 68.0], [501.318695, 854.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 184.1623 Da; putative annotation: N/A; putative formula: C15H20O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_007:scan:3779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351998", "EXTRACTSCAN": "30459", "SCANS": "30459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9321000000-eb811c4a44dd372c431d"}, "peaks": [[57.033501, 753.0], [59.012699, 999.0], [71.012901, 229.0], [71.049202, 178.0], [72.991798, 305.0], [73.028603, 380.0], [78.917397, 246.0], [80.915199, 144.0], [83.049301, 306.0], [85.028297, 302.0], [87.008003, 291.0], [87.043602, 308.0], [88.755898, 154.0], [95.048798, 163.0], [96.9589, 176.0], [97.028801, 224.0], [97.064697, 179.0], [99.008698, 185.0], [99.043404, 275.0], [109.064697, 248.0], [111.044197, 142.0], [111.080399, 183.0], [113.0224, 185.0], [121.064903, 240.0], [123.080002, 183.0], [125.023102, 196.0], [137.095093, 174.0], [139.074997, 217.0], [149.095398, 160.0], [151.110992, 169.0], [163.111496, 199.0], [189.127701, 190.0], [201.163895, 147.0], [217.155396, 149.0], [227.179001, 213.0], [245.189194, 426.0], [271.169586, 504.0], [289.181488, 410.0], [313.854614, 134.0], [333.19339, 336.0], [377.179108, 554.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 509.4811 Da; putative annotation: N/A; putative formula: C32H63NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_A_Neg_MS2_rep2:scan:2925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017351999", "EXTRACTSCAN": "30460", "SCANS": "30460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9621100800-428a3ba0f7a2d99f24cd"}, "peaks": [[57.034401, 27.0], [59.013802, 137.0], [71.013901, 333.0], [72.993401, 59.0], [75.008904, 63.0], [80.965401, 49.0], [85.0252, 15.0], [85.029701, 218.0], [87.008904, 121.0], [89.024498, 142.0], [90.027298, 16.0], [95.013802, 15.0], [97.0298, 20.0], [97.055099, 24.0], [99.008904, 46.0], [101.024399, 103.0], [102.028099, 15.0], [103.003601, 20.0], [103.028702, 15.0], [113.024498, 491.0], [114.027603, 15.0], [115.003998, 20.0], [117.0196, 21.0], [119.035103, 31.0], [125.0242, 27.0], [131.034698, 25.0], [143.0354, 15.0], [175.025208, 32.0], [193.0354, 27.0], [197.191895, 29.0], [235.082596, 27.0], [255.233307, 123.0], [256.236389, 159.0], [257.239014, 47.0], [258.241913, 18.0], [268.227814, 16.0], [397.134003, 48.0], [398.137787, 77.0], [399.140106, 128.0], [400.144409, 73.0], [415.145599, 15.0], [416.150909, 20.0], [417.152191, 38.0], [418.15451, 25.0], [508.473602, 30.0], [526.482727, 72.0], [567.28418, 25.0], [684.505798, 31.0], [702.344299, 179.0], [702.517883, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 706.6063 Da; putative annotation: N/A; putative formula: C51H78O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.662000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:7274", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352000", "EXTRACTSCAN": "30461", "SCANS": "30461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdr-4912001020-070a7bc7500c059faf13"}, "peaks": [[78.925003, 48.0], [78.958099, 277.0], [85.028603, 53.0], [87.007698, 63.0], [89.023499, 999.0], [101.023399, 799.0], [102.026703, 83.0], [103.986099, 51.0], [113.023399, 434.0], [119.033997, 264.0], [131.034195, 65.0], [143.033798, 92.0], [151.581406, 48.0], [161.044998, 114.0], [168.042404, 716.0], [255.231796, 309.0], [280.265594, 61.0], [305.030304, 156.0], [305.066101, 101.0], [365.342285, 481.0], [393.377197, 67.0], [405.944794, 60.0], [572.366089, 57.0], [660.627625, 157.0], [677.660095, 167.0], [783.35968, 67.0], [825.683228, 679.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl 4-nitro-1H-imidazole-5-carboxylate (delta mass: 33.9162 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.953000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE15_504:scan:10576", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352001", "EXTRACTSCAN": "30462", "SCANS": "30462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-7900000000-937cf7326ce79a67daac"}, "peaks": [[50.794701, 90.0], [59.293999, 91.0], [65.787598, 95.0], [70.9897, 103.0], [74.058197, 110.0], [99.925797, 999.0], [100.934502, 101.0], [103.919899, 135.0], [115.920799, 606.0], [116.928802, 235.0], [127.870697, 96.0], [130.944305, 108.0], [132.729996, 120.0], [173.962494, 203.0], [184.0383, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 21.9599 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.021000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:4484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352002", "EXTRACTSCAN": "30463", "SCANS": "30463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9200000000-87f83e66ddc81c7a21d4"}, "peaks": [[57.032799, 96.0], [59.011101, 224.0], [62.963902, 112.0], [71.007401, 224.0], [73.026497, 224.0], [78.716698, 96.0], [78.957497, 999.0], [79.9459, 96.0], [81.036598, 96.0], [83.008102, 112.0], [84.454903, 96.0], [89.019897, 96.0], [93.036903, 112.0], [95.012901, 96.0], [96.845001, 96.0], [97.060898, 112.0], [110.979797, 224.0], [115.038902, 96.0], [121.050003, 96.0], [152.989304, 96.0], [157.055801, 96.0], [163.059998, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Chloro-4-oxo-4H-chromene-2-carboxylic acid (delta mass: 60.0504 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_c_10_TP3_2:scan:2557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352003", "EXTRACTSCAN": "30464", "SCANS": "30464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw3-8910000000-6e0f14b83ebac7092425"}, "peaks": [[57.060699, 60.0], [59.013699, 362.0], [67.9841, 63.0], [71.014099, 272.0], [75.008698, 519.0], [79.448799, 56.0], [87.008698, 999.0], [89.024498, 167.0], [99.0084, 130.0], [103.0037, 585.0], [112.987297, 84.0], [115.003403, 451.0], [117.019096, 90.0], [121.677299, 62.0], [142.998505, 734.0], [161.009094, 810.0], [178.992294, 55.0], [194.195404, 67.0], [206.451401, 59.0], [220.612701, 92.0], [220.633102, 67.0], [222.980301, 81.0], [247.009506, 95.0], [266.469696, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 665.6771 Da; putative annotation: N/A; putative formula: C38H83N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "844.733000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:831_SPC-WM_n:scan:6849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352004", "EXTRACTSCAN": "30465", "SCANS": "30465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6911001000-3986c51bf9dfa847675b"}, "peaks": [[78.957603, 40.0], [85.028603, 94.0], [87.008102, 71.0], [87.580803, 33.0], [89.017799, 78.0], [89.023697, 999.0], [94.374397, 32.0], [95.013199, 76.0], [101.023598, 786.0], [113.023697, 453.0], [115.991699, 37.0], [119.034203, 228.0], [131.034897, 65.0], [143.034302, 96.0], [152.994904, 61.0], [161.045105, 124.0], [179.055206, 55.0], [212.351105, 302.0], [263.977112, 36.0], [283.2659, 65.0], [305.053101, 53.0], [329.289215, 38.0], [337.310211, 63.0], [338.316193, 55.0], [353.343201, 39.0], [369.388611, 39.0], [378.376495, 58.0], [481.12149, 41.0], [481.234406, 41.0], [636.629822, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 153.0552 Da; putative annotation: N/A; putative formula: C6H7N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352005", "EXTRACTSCAN": "30466", "SCANS": "30466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0142190000-1078563ee7832d7a76b9"}, "peaks": [[96.968697, 39.0], [101.022202, 30.0], [113.022797, 32.0], [134.049805, 69.0], [161.049301, 76.0], [170.023407, 104.0], [179.054901, 134.0], [216.926193, 29.0], [221.067596, 712.0], [230.147903, 106.0], [230.158005, 91.0], [263.0802, 324.0], [323.101105, 143.0], [341.100006, 74.0], [374.618713, 39.0], [383.11969, 332.0], [384.125, 156.0], [434.135101, 250.0], [485.1539, 176.0], [503.163696, 179.0], [515.156616, 226.0], [515.17572, 181.0], [515.672607, 91.0], [527.161926, 183.0], [545.174377, 350.0], [545.19812, 140.0], [546.168274, 47.0], [596.179504, 999.0], [638.677612, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 364.1518 Da; putative annotation: Ibuprofen .beta.-D-glucuronide; putative formula: C19H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352006", "EXTRACTSCAN": "30467", "SCANS": "30467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9600000000-05b363f592caa292ac90"}, "peaks": [[53.002899, 12.0], [55.0182, 44.0], [57.0313, 19.0], [57.033901, 168.0], [59.013199, 94.0], [60.290501, 14.0], [60.9925, 16.0], [67.018402, 86.0], [68.997704, 76.0], [71.013397, 999.0], [72.992599, 47.0], [73.028801, 32.0], [75.0084, 24.0], [81.034302, 27.0], [83.013496, 216.0], [83.050003, 180.0], [85.029198, 180.0], [87.008499, 61.0], [89.0243, 96.0], [93.034401, 107.0], [99.008797, 95.0], [101.0243, 88.0], [109.029404, 58.0], [111.008698, 312.0], [111.044998, 59.0], [112.987999, 122.0], [113.024399, 37.0], [115.003799, 71.0], [119.034798, 40.0], [121.029404, 76.0], [123.045097, 30.0], [127.040497, 15.0], [129.019394, 512.0], [130.149597, 13.0], [134.042404, 15.0], [137.0242, 142.0], [142.998398, 45.0], [145.014496, 55.0], [155.034805, 67.0], [156.007004, 14.0], [161.0457, 22.0], [173.009399, 128.0], [179.056, 60.0], [191.019806, 15.0], [247.917206, 14.0], [281.066803, 182.0], [405.120209, 26.0], [442.703186, 14.0], [492.711212, 13.0], [543.14801, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nadide (delta mass: 295.087 Da; putative annotation: N/A; putative formula: C16H14N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_2_3:scan:1951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352007", "EXTRACTSCAN": "30468", "SCANS": "30468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0010090030-89321beb6e24861c068f"}, "peaks": [[294.083008, 183.0], [408.023895, 52.0], [540.052795, 999.0], [835.157715, 346.0], [957.15387, 80.0], [957.188171, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 332.1269 Da; putative annotation: N/A; putative formula: C19H24OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:Interlab-LC-MS_Lab2_A45M_Neg_MS2_Rep1:scan:1465", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352008", "EXTRACTSCAN": "30469", "SCANS": "30469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9512210000-7694b02f15750e812b53"}, "peaks": [[57.0336, 213.0], [59.0126, 358.0], [71.013, 164.0], [72.992104, 247.0], [73.028503, 910.0], [78.958099, 147.0], [80.964302, 179.0], [83.013496, 210.0], [85.029099, 286.0], [87.008698, 381.0], [91.002701, 668.0], [95.050003, 212.0], [96.960403, 167.0], [96.969498, 239.0], [97.029297, 223.0], [97.065598, 214.0], [99.0084, 208.0], [99.0448, 217.0], [101.024696, 309.0], [111.009804, 139.0], [111.045303, 155.0], [112.986298, 157.0], [113.025101, 313.0], [113.061501, 190.0], [121.067101, 206.0], [125.024399, 220.0], [137.061203, 179.0], [139.041397, 209.0], [151.039902, 181.0], [163.077393, 194.0], [175.078293, 154.0], [189.091797, 188.0], [195.065506, 140.0], [241.123993, 208.0], [243.103699, 183.0], [259.13681, 147.0], [275.092712, 197.0], [301.145905, 198.0], [317.138489, 180.0], [319.124695, 193.0], [329.137207, 196.0], [331.11731, 175.0], [359.1521, 194.0], [361.168488, 188.0], [373.172913, 166.0], [403.179901, 267.0], [479.138885, 137.0], [479.205414, 777.0], [481.165009, 221.0], [525.193176, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Khelloside (delta mass: 114.0298 Da; putative annotation: N/A; putative formula: CH2N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_B_FrNEG:scan:4309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352009", "EXTRACTSCAN": "30470", "SCANS": "30470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-78414198e2ccb36c62da"}, "peaks": [[59.013401, 110.0], [59.013599, 106.0], [71.012901, 296.0], [71.013199, 627.0], [71.013496, 980.0], [71.013802, 999.0], [71.014, 648.0], [71.014297, 315.0], [72.992599, 125.0], [72.992897, 147.0], [72.993202, 123.0], [73.028999, 108.0], [73.029297, 116.0], [73.029602, 88.0], [83.013603, 104.0], [83.013901, 120.0], [83.014297, 98.0], [85.0289, 96.0], [85.029297, 149.0], [85.029701, 164.0], [85.029999, 130.0], [87.008698, 103.0], [87.009102, 90.0], [93.045197, 189.0], [93.0457, 304.0], [93.046097, 318.0], [93.046501, 204.0], [93.046898, 94.0], [97.029198, 100.0], [97.029701, 97.0], [101.023399, 141.0], [101.023804, 272.0], [101.0243, 390.0], [101.024803, 331.0], [101.025299, 192.0], [113.023903, 128.0], [113.024498, 155.0], [113.025002, 131.0], [154.060593, 106.0], [154.061493, 215.0], [154.062393, 251.0], [154.063293, 129.0], [161.045593, 99.0], [221.067001, 88.0], [221.068604, 85.0], [361.104492, 90.0], [479.9664, 85.0], [479.971405, 97.0], [479.97641, 86.0], [521.141785, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 344.0741 Da; putative annotation: N/A; putative formula: C14H16O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:5250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352010", "EXTRACTSCAN": "30471", "SCANS": "30471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05p9-0019476310-3cb11e915b65f1fc8d0f"}, "peaks": [[179.020996, 171.0], [247.006699, 171.0], [263.074493, 171.0], [283.035889, 200.0], [306.092896, 171.0], [325.049591, 799.0], [332.987701, 171.0], [343.069611, 171.0], [367.074707, 171.0], [380.981995, 171.0], [385.077393, 999.0], [388.438293, 171.0], [427.076385, 171.0], [445.115906, 599.0], [448.079895, 171.0], [449.422485, 171.0], [480.99411, 171.0], [487.109985, 200.0], [504.271698, 171.0], [504.950409, 171.0], [505.136688, 599.0], [547.14502, 200.0], [563.378113, 171.0], [565.12738, 599.0], [567.883728, 171.0], [580.989624, 171.0], [583.091675, 171.0], [607.1651, 400.0], [625.073975, 171.0], [667.178894, 799.0], [691.211975, 200.0], [693.882202, 171.0], [698.963196, 171.0], [727.190674, 400.0], [787.197815, 400.0], [787.556702, 171.0], [847.389282, 171.0], [847.647095, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 240.1161 Da; putative annotation: N/A; putative formula: C9H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_20:scan:3276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352011", "EXTRACTSCAN": "30472", "SCANS": "30472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00si-9810000000-8b69e9a0fa0953eed5cd"}, "peaks": [[55.017899, 173.0], [57.033501, 160.0], [59.012798, 324.0], [71.012703, 209.0], [72.991997, 183.0], [73.028503, 999.0], [75.0075, 199.0], [78.957802, 227.0], [79.956299, 476.0], [80.964104, 669.0], [81.033401, 166.0], [83.012604, 153.0], [85.028297, 227.0], [87.0075, 313.0], [87.043999, 190.0], [95.049004, 197.0], [97.028297, 280.0], [97.999603, 167.0], [99.007599, 299.0], [101.0233, 200.0], [107.049103, 173.0], [109.028099, 155.0], [111.007698, 215.0], [111.044098, 245.0], [113.023003, 281.0], [113.059502, 180.0], [115.919403, 203.0], [116.927498, 313.0], [123.0439, 215.0], [125.0233, 258.0], [125.059402, 157.0], [126.903702, 144.0], [127.039101, 152.0], [137.059601, 235.0], [139.038895, 233.0], [149.060104, 154.0], [151.039001, 166.0], [151.075607, 175.0], [153.054001, 196.0], [160.841904, 151.0], [163.075699, 153.0], [165.055298, 189.0], [165.090897, 145.0], [177.054504, 152.0], [187.075806, 195.0], [203.070297, 170.0], [219.018097, 319.0], [219.045197, 350.0], [257.117615, 149.0], [581.185791, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ethyl-4-fluoroindole-2-carboxylate (delta mass: 86.0419 Da; putative annotation: N/A; putative formula: C3H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF1_NEG:scan:2571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352012", "EXTRACTSCAN": "30473", "SCANS": "30473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-b9d531c9e7e8c4910303"}, "peaks": [[51.691002, 22.0], [61.1632, 24.0], [61.619499, 22.0], [69.926201, 21.0], [71.0131, 63.0], [77.748802, 20.0], [85.028801, 65.0], [87.008003, 60.0], [89.023697, 59.0], [99.007896, 47.0], [101.3946, 23.0], [102.794296, 23.0], [110.096703, 77.0], [113.023499, 85.0], [114.055397, 999.0], [129.018402, 73.0], [130.086197, 43.0], [131.034195, 46.0], [145.303299, 26.0], [152.1073, 54.0], [170.117294, 25.0], [172.097, 140.0], [184.973801, 27.0], [208.860794, 25.0], [213.419495, 26.0], [216.581299, 24.0], [233.586304, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 304.1538 Da; putative annotation: N/A; putative formula: C15H20N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:1251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352013", "EXTRACTSCAN": "30474", "SCANS": "30474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-9300002000-1b9894d03f84a31870c3"}, "peaks": [[54.151199, 88.0], [59.012798, 439.0], [61.0285, 120.0], [63.897301, 76.0], [63.944401, 74.0], [69.0336, 144.0], [71.012901, 469.0], [72.991997, 168.0], [73.028603, 135.0], [75.007896, 999.0], [76.082901, 97.0], [79.0177, 185.0], [79.956299, 95.0], [81.033401, 112.0], [83.012901, 269.0], [85.028503, 242.0], [89.023399, 272.0], [95.012604, 124.0], [97.017998, 74.0], [97.028503, 372.0], [99.007896, 260.0], [101.023499, 259.0], [105.054802, 99.0], [109.028397, 169.0], [112.015602, 122.0], [113.023598, 128.0], [125.024101, 202.0], [125.762703, 96.0], [127.039299, 159.0], [136.579605, 76.0], [139.039505, 107.0], [162.753204, 91.0], [191.055099, 113.0], [273.928009, 81.0], [303.144592, 137.0], [303.177307, 101.0], [615.288086, 669.0], [616.289612, 149.0], [647.303284, 585.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 852.508 Da; putative annotation: N/A; putative formula: C55H68N2O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1013.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2923", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352014", "EXTRACTSCAN": "30475", "SCANS": "30475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9700000200-c839c0e71a6ad68bca37"}, "peaks": [[71.012299, 168.0], [72.413902, 23.0], [72.991699, 57.0], [73.027901, 93.0], [79.017601, 23.0], [83.012299, 330.0], [85.027901, 48.0], [85.999397, 329.0], [87.007202, 65.0], [89.022903, 88.0], [90.039497, 19.0], [91.944199, 52.0], [95.012299, 53.0], [95.550903, 17.0], [97.028, 77.0], [99.007301, 999.0], [101.022903, 321.0], [111.007698, 22.0], [112.015404, 26.0], [113.022903, 181.0], [113.9944, 72.0], [114.0308, 54.0], [115.038696, 424.0], [119.033501, 166.0], [124.015099, 56.0], [125.023003, 170.0], [127.038498, 54.0], [128.625198, 19.0], [140.244293, 23.0], [141.018494, 21.0], [143.0336, 186.0], [193.070694, 112.0], [271.459686, 20.0], [303.55191, 21.0], [303.628906, 22.0], [375.056091, 30.0], [433.243988, 26.0], [713.446777, 139.0], [731.459229, 153.0], [773.47052, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 520.1799 Da; putative annotation: N/A; putative formula: C36H20N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352015", "EXTRACTSCAN": "30476", "SCANS": "30476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-9870000000-3c92db54c4845b024716"}, "peaks": [[59.012402, 226.0], [71.012398, 621.0], [73.027901, 22.0], [85.028099, 32.0], [87.0075, 13.0], [89.023003, 360.0], [95.012604, 19.0], [97.028099, 172.0], [99.007401, 15.0], [101.023102, 229.0], [101.029602, 17.0], [113.023102, 159.0], [115.038803, 478.0], [119.033699, 163.0], [125.023499, 15.0], [131.033798, 15.0], [143.0336, 32.0], [149.044403, 14.0], [161.044403, 43.0], [163.060303, 128.0], [179.055695, 42.0], [259.082214, 999.0], [277.092804, 227.0], [423.152008, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 194.0579 Da; putative annotation: N/A; putative formula: C10H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1047", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352016", "EXTRACTSCAN": "30477", "SCANS": "30477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9604000000-57afe4b62aaa07a64453"}, "peaks": [[55.4981, 106.0], [57.0336, 166.0], [59.012798, 394.0], [60.4473, 102.0], [69.033699, 105.0], [71.012802, 276.0], [72.992104, 490.0], [73.028503, 492.0], [75.007797, 270.0], [78.985199, 114.0], [80.964203, 197.0], [83.049103, 164.0], [85.028702, 325.0], [87.007698, 529.0], [87.044403, 115.0], [89.023499, 125.0], [95.049301, 109.0], [97.028503, 207.0], [99.007401, 133.0], [99.044098, 218.0], [101.023598, 268.0], [103.0028, 155.0], [109.064499, 143.0], [111.044098, 248.0], [113.023598, 166.0], [113.059303, 161.0], [115.039299, 245.0], [117.018501, 135.0], [121.064598, 122.0], [123.044296, 156.0], [123.080498, 105.0], [124.039001, 134.0], [125.023697, 147.0], [125.059502, 174.0], [127.039001, 135.0], [137.059692, 248.0], [149.059692, 179.0], [150.0289, 117.0], [151.076599, 144.0], [153.056, 118.0], [165.055603, 173.0], [211.058502, 101.0], [225.697403, 165.0], [284.882385, 109.0], [303.138092, 120.0], [331.133087, 214.0], [339.107788, 235.0], [357.118988, 287.0], [375.0802, 273.0], [375.12619, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:4 (delta mass: 150.0082 Da; putative annotation: N/A; putative formula: C4H7O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "707.466000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:Solvent6:scan:10526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352017", "EXTRACTSCAN": "30478", "SCANS": "30478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0090000000-a59aa2a620c80e06ed57"}, "peaks": [[78.957199, 65.0], [92.190697, 11.0], [109.498703, 11.0], [110.983704, 92.0], [152.994202, 20.0], [164.562607, 10.0], [167.009796, 61.0], [241.217194, 18.0], [255.231903, 19.0], [277.216705, 924.0], [277.248688, 16.0], [278.220215, 46.0], [279.232513, 999.0], [301.882385, 12.0], [395.470886, 12.0], [445.234985, 15.0], [447.250488, 22.0], [500.302795, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to L-Glutamine from NIST14 (delta mass: 180.0638 Da; putative annotation: N/A; putative formula: C6H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4895:FRAG_VL_NEG:scan:5063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352018", "EXTRACTSCAN": "30479", "SCANS": "30479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-3fef737556284062d044"}, "peaks": [[72.008904, 27.0], [74.024002, 28.0], [74.0243, 44.0], [74.024597, 48.0], [74.024902, 32.0], [82.029701, 26.0], [84.044502, 30.0], [84.044899, 57.0], [84.045303, 87.0], [84.045601, 86.0], [84.045998, 54.0], [101.0718, 34.0], [101.072304, 30.0], [102.0532, 32.0], [102.053703, 56.0], [102.054199, 107.0], [102.054703, 267.0], [102.055199, 569.0], [102.055603, 902.0], [102.056099, 999.0], [102.056602, 679.0], [102.057098, 344.0], [102.057602, 69.0], [127.049698, 52.0], [127.050301, 100.0], [127.051003, 149.0], [127.051697, 141.0], [127.052399, 87.0], [127.053101, 37.0], [128.032501, 26.0], [128.033203, 66.0], [128.033905, 180.0], [128.034607, 312.0], [128.035202, 418.0], [128.035904, 338.0], [128.036606, 198.0], [128.037292, 64.0], [145.060394, 52.0], [145.061203, 85.0], [145.062103, 98.0], [145.062897, 70.0], [145.063705, 37.0], [146.043793, 36.0], [146.044601, 75.0], [146.045502, 117.0], [146.046295, 120.0], [146.047104, 78.0], [146.048004, 38.0], [183.011902, 31.0], [183.013, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 157.9833 Da; putative annotation: N/A; putative formula: C2H2N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.039000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352019", "EXTRACTSCAN": "30480", "SCANS": "30480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9682000000-d8db056b27fa2b35dae5"}, "peaks": [[43.018101, 62.0], [44.9944, 185.0], [57.0326, 123.0], [58.8339, 62.0], [59.011902, 854.0], [61.983898, 246.0], [71.012802, 308.0], [72.992401, 123.0], [75.007599, 62.0], [78.999298, 62.0], [79.956497, 62.0], [85.028503, 185.0], [87.004402, 515.0], [89.021599, 246.0], [95.0159, 123.0], [96.957298, 475.0], [101.023201, 185.0], [108.025299, 123.0], [109.0252, 123.0], [111.0093, 62.0], [113.021797, 519.0], [115.077904, 361.0], [125.053001, 62.0], [129.091003, 308.0], [137.028793, 123.0], [161.042496, 62.0], [166.990707, 123.0], [169.082108, 123.0], [171.972595, 62.0], [172.954407, 62.0], [177.042603, 62.0], [187.091995, 123.0], [189.044403, 62.0], [192.004593, 62.0], [192.983398, 62.0], [194.934692, 62.0], [195.134903, 62.0], [200.979202, 62.0], [201.994598, 62.0], [209.021606, 62.0], [232.982697, 308.0], [236.898895, 123.0], [239.9673, 123.0], [241.2164, 770.0], [255.2285, 999.0], [257.075195, 493.0], [283.269806, 480.0], [337.033508, 123.0], [337.201294, 924.0], [337.309692, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 142.0632 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352020", "EXTRACTSCAN": "30481", "SCANS": "30481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-9412000000-ce120dc8e3916ce362f7"}, "peaks": [[57.0336, 146.0], [59.012798, 288.0], [69.033798, 95.0], [71.012802, 266.0], [72.992104, 272.0], [73.028397, 204.0], [75.007698, 753.0], [81.033501, 178.0], [83.012604, 100.0], [83.049103, 67.0], [85.028503, 967.0], [87.008102, 309.0], [87.0438, 74.0], [89.0233, 91.0], [95.012604, 159.0], [95.049599, 70.0], [97.028503, 139.0], [99.007698, 254.0], [99.0439, 350.0], [101.023201, 228.0], [109.028702, 160.0], [111.044998, 60.0], [112.015999, 92.0], [112.039497, 70.0], [113.023499, 465.0], [117.018501, 64.0], [121.064697, 71.0], [125.023697, 104.0], [125.8722, 68.0], [127.038803, 137.0], [127.635597, 61.0], [129.018295, 84.0], [131.034607, 64.0], [141.055298, 66.0], [143.034805, 93.0], [145.049606, 69.0], [152.071396, 77.0], [157.049393, 104.0], [163.075699, 74.0], [177.075897, 275.0], [209.044601, 79.0], [217.121399, 71.0], [220.205795, 157.0], [220.233002, 233.0], [264.577301, 72.0], [305.110992, 130.0], [313.264099, 66.0], [323.117889, 114.0], [349.104889, 127.0], [367.120514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 89.0152 Da; putative annotation: N/A; putative formula: CH4N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:9909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352021", "EXTRACTSCAN": "30482", "SCANS": "30482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0090000000-9a9b14fd5532fa8477e8"}, "peaks": [[167.093307, 17.0], [183.117401, 142.0], [184.121002, 17.0], [201.127594, 999.0], [202.133194, 185.0], [212.143005, 66.0], [213.127304, 125.0], [214.134598, 19.0], [240.140503, 40.0], [256.131805, 110.0], [257.143188, 31.0], [258.149597, 686.0], [259.071594, 21.0], [259.151611, 115.0], [285.171509, 22.0], [299.021606, 30.0], [302.137207, 156.0], [302.201508, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 143.0561 Da; putative annotation: N/A; putative formula: C2H5N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC5_neg:scan:2500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352022", "EXTRACTSCAN": "30483", "SCANS": "30483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-0920000000-68f30c0a1125b86332f5"}, "peaks": [[85.029404, 18.0], [89.024498, 39.0], [89.182999, 14.0], [108.045097, 20.0], [118.031898, 16.0], [119.032097, 17.0], [122.036797, 13.0], [131.072098, 13.0], [134.0383, 53.0], [134.061096, 35.0], [135.045303, 726.0], [135.3396, 13.0], [136.049805, 34.0], [143.0616, 15.0], [146.938995, 13.0], [158.049194, 46.0], [159.056595, 237.0], [160.059204, 14.0], [173.071594, 198.0], [177.066605, 65.0], [179.035507, 999.0], [180.039795, 56.0], [191.080902, 58.0], [192.088104, 29.0], [193.053406, 12.0], [196.061203, 55.0], [205.0625, 279.0], [206.066696, 22.0], [218.014999, 12.0], [219.077805, 285.0], [220.062805, 34.0], [220.082504, 33.0], [245.092102, 18.0], [250.073807, 74.0], [251.077301, 14.0], [291.144409, 15.0], [292.086487, 16.0], [293.124695, 16.0], [304.085114, 24.0], [311.126892, 25.0], [321.111511, 19.0], [322.091003, 19.0], [338.159393, 18.0], [339.119598, 156.0], [339.150513, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 155.06 Da; putative annotation: N/A; putative formula: C8H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352023", "EXTRACTSCAN": "30484", "SCANS": "30484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9812000000-54dc2df8e85b01d50e02"}, "peaks": [[59.012798, 208.0], [71.012802, 284.0], [72.992203, 179.0], [73.028503, 119.0], [75.007797, 167.0], [78.958, 153.0], [79.956398, 76.0], [80.964203, 261.0], [81.033501, 77.0], [83.012802, 74.0], [85.028503, 167.0], [87.007797, 389.0], [89.023399, 999.0], [96.959099, 114.0], [97.028503, 114.0], [99.007698, 92.0], [100.039497, 178.0], [101.023399, 152.0], [102.955902, 104.0], [103.919296, 354.0], [111.043999, 109.0], [112.039398, 161.0], [113.023499, 170.0], [115.919701, 115.0], [116.927399, 104.0], [123.044296, 97.0], [123.945602, 86.0], [124.039299, 123.0], [125.023598, 99.0], [127.0392, 106.0], [129.018402, 147.0], [130.982895, 68.0], [136.039505, 73.0], [140.034302, 92.0], [141.054901, 69.0], [143.034302, 229.0], [144.944794, 76.0], [146.960098, 86.0], [154.050201, 115.0], [158.977707, 92.0], [174.955597, 252.0], [193.860199, 90.0], [214.926193, 172.0], [260.932312, 90.0], [262.014191, 71.0], [263.103485, 113.0], [264.108795, 81.0], [278.942596, 117.0], [305.114594, 67.0], [306.120697, 709.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (delta mass: 48.0935 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002796:QCDDA_SCAN1_01_C18neg:scan:1516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352024", "EXTRACTSCAN": "30485", "SCANS": "30485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-257a99ddf48fc19593f6"}, "peaks": [[50.638401, 59.0], [65.094902, 60.0], [79.106598, 58.0], [79.961098, 70.0], [82.883003, 67.0], [93.688499, 76.0], [95.890701, 70.0], [96.9589, 117.0], [109.039101, 103.0], [111.055, 254.0], [112.111801, 157.0], [124.111801, 216.0], [130.591904, 66.0], [133.644806, 75.0], [177.451508, 75.0], [179.1185, 97.0], [181.133698, 999.0], [195.227402, 76.0], [216.817795, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 646.4074 Da; putative annotation: N/A; putative formula: C31H59N4O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.432000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:6918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352025", "EXTRACTSCAN": "30486", "SCANS": "30486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9500000000-cf4a5c7fce801bbc8c10"}, "peaks": [[59.012402, 192.0], [67.275299, 54.0], [70.004601, 56.0], [71.012299, 268.0], [72.988098, 88.0], [72.991699, 999.0], [75.007301, 469.0], [75.076103, 59.0], [83.012299, 94.0], [83.292099, 54.0], [85.028099, 427.0], [87.006897, 91.0], [91.798698, 239.0], [94.146004, 62.0], [95.012398, 122.0], [99.007401, 470.0], [102.0737, 62.0], [102.114799, 73.0], [108.822197, 61.0], [111.007301, 164.0], [113.022903, 435.0], [115.002197, 83.0], [116.927299, 98.0], [117.017899, 130.0], [129.017807, 167.0], [135.043793, 352.0], [136.046494, 86.0], [157.012604, 88.0], [158.337296, 54.0], [161.023193, 111.0], [179.034302, 88.0], [181.7892, 62.0], [184.819397, 55.0], [273.115997, 61.0], [275.423492, 64.0], [408.368713, 82.0], [408.746185, 62.0], [455.351105, 127.0], [475.626801, 65.0], [517.609314, 60.0], [523.377686, 90.0], [613.374023, 86.0], [670.033997, 78.0], [737.110901, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 664.626 Da; putative annotation: N/A; putative formula: C39H81N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.682000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:10016", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352026", "EXTRACTSCAN": "30487", "SCANS": "30487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2200000290-8e7296992d3e799d7500"}, "peaks": [[59.012699, 83.0], [61.987099, 11.0], [71.012802, 67.0], [89.023399, 153.0], [101.023499, 64.0], [113.023903, 52.0], [119.034203, 90.0], [143.034698, 18.0], [161.045303, 39.0], [179.055893, 100.0], [473.303192, 28.0], [474.305389, 18.0], [648.631104, 40.0], [755.565186, 12.0], [756.56543, 217.0], [783.659973, 110.0], [810.68457, 999.0], [843.587219, 87.0], [843.737671, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 636.5692 Da; putative annotation: N/A; putative formula: C40H76O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.625000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352027", "EXTRACTSCAN": "30488", "SCANS": "30488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-2319100000-0c87c6b21545cc642e45"}, "peaks": [[59.012798, 87.0], [71.012703, 86.0], [73.028297, 22.0], [78.958099, 12.0], [85.028397, 17.0], [87.0084, 13.0], [89.023598, 99.0], [96.731003, 20.0], [101.023804, 155.0], [113.024101, 80.0], [114.384201, 10.0], [119.0345, 22.0], [139.689697, 10.0], [143.034195, 17.0], [152.995407, 11.0], [161.045303, 103.0], [179.055298, 14.0], [230.490799, 12.0], [255.233398, 24.0], [281.248108, 14.0], [283.263702, 91.0], [309.27951, 999.0], [310.283691, 19.0], [337.310791, 121.0], [423.020508, 12.0], [449.311615, 14.0], [477.34259, 158.0], [497.672913, 12.0], [724.004211, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 280.0696 Da; putative annotation: N/A; putative formula: C12H12N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096905_n:scan:904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352028", "EXTRACTSCAN": "30489", "SCANS": "30489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-5292000000-51eeae5f3c212087b28e"}, "peaks": [[59.012402, 430.0], [71.012398, 271.0], [73.028, 35.0], [75.604797, 31.0], [83.048698, 32.0], [85.028, 80.0], [89.023102, 373.0], [96.959099, 30.0], [97.999802, 32.0], [99.007401, 45.0], [101.023201, 74.0], [109.0644, 38.0], [113.023102, 56.0], [123.530899, 35.0], [130.934998, 35.0], [131.034393, 32.0], [151.039093, 36.0], [153.054993, 83.0], [157.085999, 57.0], [166.026306, 33.0], [181.049698, 45.0], [187.063705, 32.0], [187.097397, 33.0], [194.057205, 34.0], [209.081497, 38.0], [214.386597, 32.0], [222.089798, 67.0], [227.092102, 46.0], [230.095703, 41.0], [231.102097, 45.0], [245.083206, 59.0], [246.1259, 51.0], [248.105804, 172.0], [260.105988, 94.0], [263.129211, 999.0], [275.128387, 251.0], [275.455292, 33.0], [277.108887, 103.0], [290.117188, 35.0], [293.109589, 38.0], [293.139587, 155.0], [307.119598, 252.0], [313.146912, 32.0], [319.119293, 32.0], [323.151703, 46.0], [337.131012, 161.0], [349.130493, 111.0], [372.553101, 33.0], [499.179688, 194.0], [543.173584, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 838.4925 Da; putative annotation: N/A; putative formula: C39H62N14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1017.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352029", "EXTRACTSCAN": "30490", "SCANS": "30490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2700100109-501be80e5a44b7ff43b1"}, "peaks": [[71.015099, 72.0], [83.012703, 48.0], [85.028603, 36.0], [89.023399, 136.0], [94.997299, 55.0], [99.006203, 32.0], [99.0439, 44.0], [101.0261, 415.0], [112.014099, 41.0], [113.025398, 221.0], [119.034698, 84.0], [125.031403, 38.0], [131.035202, 42.0], [143.034393, 55.0], [149.044601, 60.0], [159.027802, 33.0], [161.045303, 178.0], [174.956604, 37.0], [177.056503, 40.0], [179.055099, 32.0], [181.976395, 45.0], [214.966904, 41.0], [221.063095, 51.0], [247.091202, 23.0], [321.096985, 45.0], [356.512695, 22.0], [441.336487, 45.0], [458.564392, 23.0], [473.370209, 43.0], [474.374298, 34.0], [479.183289, 49.0], [495.348602, 29.0], [503.366211, 27.0], [605.405701, 29.0], [635.420471, 85.0], [636.420471, 59.0], [749.468872, 30.0], [767.463379, 176.0], [779.452576, 28.0], [810.455688, 23.0], [821.588623, 35.0], [829.768311, 27.0], [911.504028, 112.0], [929.51532, 127.0], [930.525513, 91.0], [971.402527, 22.0], [971.52948, 999.0], [972.525879, 249.0], [1015.515198, 23.0], [1017.472778, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 693.5766 Da; putative annotation: N/A; putative formula: C39H75N5O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "872.633000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352030", "EXTRACTSCAN": "30491", "SCANS": "30491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901200000-f82c4fa5b16101a486ed"}, "peaks": [[80.717499, 31.0], [85.028397, 95.0], [87.007797, 41.0], [87.673203, 32.0], [89.023499, 999.0], [95.012497, 59.0], [101.016403, 51.0], [101.023399, 760.0], [106.2845, 27.0], [113.023499, 401.0], [119.033897, 253.0], [129.953293, 27.0], [131.034195, 60.0], [143.034195, 96.0], [149.043793, 38.0], [161.044006, 46.0], [173.0186, 30.0], [179.054993, 74.0], [215.819107, 54.0], [281.248993, 48.0], [305.0354, 59.0], [357.276611, 41.0], [365.341492, 80.0], [383.533112, 31.0], [408.38089, 58.0], [420.384491, 399.0], [502.508209, 35.0], [664.622986, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 324.2099 Da; putative annotation: N/A; putative formula: C15H28N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T5_neg_1:scan:2713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352031", "EXTRACTSCAN": "30492", "SCANS": "30492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9700030000-36e256cb3b4bad0fb865"}, "peaks": [[57.033798, 225.0], [59.012901, 585.0], [71.012802, 194.0], [71.049301, 145.0], [72.992302, 229.0], [73.028603, 164.0], [78.917801, 117.0], [79.956497, 167.0], [80.915802, 135.0], [80.964401, 163.0], [83.049301, 202.0], [85.028702, 141.0], [87.007698, 190.0], [87.043999, 168.0], [95.049301, 99.0], [96.959198, 256.0], [97.0289, 126.0], [97.064796, 175.0], [99.044601, 215.0], [107.049004, 104.0], [113.059898, 97.0], [115.038597, 123.0], [116.927803, 143.0], [123.044098, 179.0], [123.080902, 190.0], [125.0243, 99.0], [125.059898, 133.0], [126.904404, 172.0], [135.080704, 100.0], [137.060303, 201.0], [137.096207, 125.0], [139.075394, 130.0], [149.060501, 138.0], [149.097198, 119.0], [151.075897, 166.0], [153.054398, 104.0], [161.096802, 107.0], [163.0755, 131.0], [165.091599, 193.0], [177.091797, 99.0], [189.091599, 118.0], [203.107697, 98.0], [205.122604, 130.0], [225.117905, 126.0], [341.210205, 105.0], [429.221588, 101.0], [473.257507, 102.0], [517.196106, 129.0], [517.234314, 108.0], [517.312317, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 180.0792 Da; putative annotation: N/A; putative formula: C10H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352032", "EXTRACTSCAN": "30493", "SCANS": "30493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9504000000-626cb54efe93402ec94c"}, "peaks": [[57.033699, 161.0], [59.012901, 389.0], [69.033302, 138.0], [71.012802, 182.0], [72.991997, 308.0], [73.028603, 333.0], [75.007797, 322.0], [78.984901, 113.0], [81.0336, 75.0], [83.012497, 116.0], [83.049301, 195.0], [85.028503, 294.0], [87.007698, 241.0], [87.0439, 122.0], [89.023697, 86.0], [95.049103, 149.0], [97.028297, 121.0], [99.007797, 118.0], [99.044403, 174.0], [100.039299, 88.0], [101.023399, 237.0], [107.048798, 98.0], [109.028603, 138.0], [109.065201, 102.0], [111.044098, 121.0], [113.023399, 207.0], [113.060303, 102.0], [115.038902, 123.0], [123.044601, 151.0], [125.023903, 82.0], [125.059303, 132.0], [126.904099, 107.0], [127.0392, 127.0], [137.060303, 89.0], [139.039398, 120.0], [145.049805, 85.0], [151.075699, 109.0], [153.054993, 109.0], [179.071304, 81.0], [201.0923, 71.0], [225.681702, 78.0], [225.703293, 92.0], [257.118896, 76.0], [297.010712, 71.0], [305.075195, 71.0], [347.119507, 202.0], [355.139587, 138.0], [373.150513, 139.0], [391.109985, 394.0], [391.165192, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 36.0839 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:4745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352033", "EXTRACTSCAN": "30494", "SCANS": "30494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-5910000000-b53764e4689982e8aff3"}, "peaks": [[59.012501, 85.0], [59.012901, 141.0], [59.013302, 163.0], [59.013802, 113.0], [71.011803, 93.0], [71.012398, 280.0], [71.012901, 481.0], [71.013496, 625.0], [71.014099, 484.0], [71.014603, 280.0], [71.015198, 87.0], [83.012703, 82.0], [83.013496, 123.0], [83.014198, 112.0], [89.022301, 86.0], [89.023003, 197.0], [89.023804, 316.0], [89.024597, 333.0], [89.025398, 220.0], [89.026199, 109.0], [101.021797, 242.0], [101.022797, 564.0], [101.023697, 913.0], [101.024696, 999.0], [101.025703, 678.0], [101.026604, 350.0], [101.027603, 99.0], [119.032097, 64.0], [119.033302, 121.0], [119.0345, 170.0], [119.035797, 144.0], [119.037003, 84.0], [131.034302, 62.0], [173.124695, 211.0], [173.126801, 398.0], [173.128998, 569.0], [173.131195, 492.0], [173.133301, 297.0], [173.135498, 117.0], [179.054092, 103.0], [179.056396, 124.0], [179.058594, 87.0], [215.087799, 85.0], [215.090698, 134.0], [215.093704, 140.0], [215.096695, 92.0], [215.135498, 108.0], [215.138504, 176.0], [215.141495, 183.0], [215.144501, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbic acid (delta mass: 135.6713 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.843000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G3_4-:scan:12656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352034", "EXTRACTSCAN": "30495", "SCANS": "30495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0000900000-24a277bf6c13d5b2578f"}, "peaks": [[59.3605, 77.0], [100.925903, 76.0], [142.543304, 69.0], [259.184204, 81.0], [339.16391, 71.0], [412.827698, 999.0], [456.834412, 281.0], [474.839294, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 322.1071 Da; putative annotation: N/A; putative formula: C10H14N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Chance_pooled_QC_NEG_2:scan:1605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352035", "EXTRACTSCAN": "30496", "SCANS": "30496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4334900000-f730595cfe6464b6c8f9"}, "peaks": [[50.569099, 64.0], [50.573101, 47.0], [57.034901, 56.0], [59.014, 171.0], [72.9935, 92.0], [73.0299, 73.0], [83.050697, 61.0], [85.029999, 59.0], [87.009003, 100.0], [95.050903, 45.0], [97.030197, 57.0], [97.066597, 45.0], [99.045502, 56.0], [109.066704, 63.0], [111.045799, 52.0], [115.040802, 50.0], [116.072403, 73.0], [121.066299, 52.0], [125.025398, 56.0], [125.061897, 46.0], [135.082001, 50.0], [137.061295, 50.0], [139.040497, 45.0], [149.098007, 46.0], [163.077805, 54.0], [175.113907, 74.0], [191.108597, 72.0], [201.129395, 51.0], [203.108704, 49.0], [217.124603, 66.0], [217.1604, 82.0], [243.140503, 86.0], [261.115204, 58.0], [261.150909, 163.0], [279.162201, 52.0], [287.129486, 81.0], [305.141388, 162.0], [323.153809, 80.0], [331.121185, 62.0], [349.123199, 130.0], [349.1716, 63.0], [367.132904, 90.0], [367.181793, 55.0], [393.108307, 168.0], [393.164215, 78.0], [411.120697, 213.0], [411.171387, 98.0], [437.109589, 226.0], [455.128693, 999.0], [455.322998, 441.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 147.0382 Da; putative annotation: N/A; putative formula: C4H10N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_51LM_BESC-470-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run172:scan:2118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352036", "EXTRACTSCAN": "30497", "SCANS": "30497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-0293000000-327789e2231ca010cc4e"}, "peaks": [[84.992798, 34.0], [95.013298, 23.0], [111.0084, 24.0], [112.987999, 142.0], [119.050102, 15.0], [123.008598, 19.0], [125.995399, 30.0], [152.011597, 56.0], [156.006897, 25.0], [167.035095, 24.0], [177.019302, 34.0], [184.001099, 11.0], [186.069, 28.0], [188.047897, 174.0], [201.091995, 125.0], [203.071304, 383.0], [229.050705, 50.0], [231.029495, 16.0], [245.081802, 193.0], [258.053406, 33.0], [273.043213, 43.0], [273.076691, 999.0], [291.086792, 12.0], [317.066498, 556.0], [317.160614, 57.0], [317.196808, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indazol-6-ol, 1-[(2S)-2-aminopropyl]- (delta mass: 62.025 Da; putative annotation: N/A; putative formula: C4H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab10_M_Neg_MS2_rep2:scan:3023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352037", "EXTRACTSCAN": "30498", "SCANS": "30498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0920000000-9df4f0ac8da616f6dc98"}, "peaks": [[149.062607, 83.0], [149.206894, 20.0], [151.039398, 37.0], [164.085403, 94.0], [179.058899, 230.0], [190.101196, 50.0], [192.986603, 39.0], [194.081696, 999.0], [194.276901, 18.0], [194.419998, 18.0], [195.085495, 35.0], [207.138306, 42.0], [211.046402, 92.0], [212.050797, 42.0], [218.078903, 22.0], [234.113098, 70.0], [252.122299, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 173.8462 Da; putative annotation: N/A; putative formula: H-1OPS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.897000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098429_n:scan:105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352038", "EXTRACTSCAN": "30499", "SCANS": "30499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0410-7942000000-1bc16ea06622aa90a515"}, "peaks": [[59.012402, 213.0], [61.986801, 132.0], [71.012398, 469.0], [72.9916, 102.0], [73.028, 114.0], [75.007301, 999.0], [85.008698, 160.0], [85.028198, 253.0], [87.007103, 89.0], [89.022903, 253.0], [95.012497, 62.0], [96.958702, 191.0], [97.027901, 88.0], [99.007202, 74.0], [101.023102, 251.0], [105.017899, 100.0], [113.023102, 566.0], [114.026497, 144.0], [115.0196, 211.0], [116.022499, 76.0], [119.033699, 122.0], [125.023102, 133.0], [129.017899, 103.0], [131.033798, 82.0], [143.033997, 158.0], [145.030396, 103.0], [157.030594, 244.0], [158.033401, 97.0], [161.044205, 74.0], [164.934799, 590.0], [165.038895, 84.0], [174.954697, 78.0], [186.928696, 305.0], [187.040405, 216.0], [188.045395, 193.0], [195.050995, 79.0], [205.051498, 67.0], [207.068298, 230.0], [216.939407, 126.0], [232.921906, 913.0], [254.855194, 78.0], [277.074585, 79.0], [278.076385, 172.0], [279.084991, 123.0], [284.930695, 65.0], [300.849701, 74.0], [300.90799, 61.0], [323.097687, 82.0], [368.10849, 407.0], [369.11441, 340.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 85.0395 Da; putative annotation: N/A; putative formula: CH3N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352039", "EXTRACTSCAN": "30500", "SCANS": "30500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-2920000000-5993994a434584a18ba1"}, "peaks": [[57.033901, 31.0], [65.039101, 22.0], [67.018402, 33.0], [79.055099, 33.0], [81.034302, 595.0], [82.037804, 28.0], [92.041702, 43.0], [93.034599, 155.0], [95.013702, 36.0], [95.025101, 33.0], [95.050201, 59.0], [107.044601, 23.0], [108.016296, 50.0], [109.021103, 154.0], [121.013802, 102.0], [121.0504, 56.0], [122.021797, 267.0], [123.029404, 999.0], [123.0653, 35.0], [124.033997, 48.0], [135.029694, 81.0], [136.039001, 181.0], [137.0103, 33.0], [137.046997, 98.0], [141.077805, 95.0], [147.031693, 22.0], [147.067795, 111.0], [149.048203, 35.0], [149.084793, 42.0], [150.055603, 74.0], [154.014008, 27.0], [165.044296, 534.0], [165.080597, 178.0], [166.015701, 201.0], [166.047699, 40.0], [183.094406, 18.0], [185.072296, 21.0], [191.025208, 58.0], [191.061493, 44.0], [191.098007, 59.0], [194.086807, 53.0], [207.095795, 19.0], [209.037994, 88.0], [209.110992, 537.0], [209.158005, 19.0], [210.115204, 48.0], [235.057297, 35.0], [235.093506, 36.0], [253.069595, 117.0], [253.105194, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 200.0687 Da; putative annotation: N/A; putative formula: C4H9N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352040", "EXTRACTSCAN": "30501", "SCANS": "30501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9617000000-cf63e3e3c58dd4ed0eff"}, "peaks": [[57.0336, 91.0], [59.012798, 325.0], [68.4356, 61.0], [69.033501, 140.0], [71.012901, 250.0], [72.992302, 164.0], [73.028702, 235.0], [75.007797, 138.0], [78.9851, 66.0], [80.552803, 62.0], [81.033699, 78.0], [83.0495, 158.0], [85.028397, 274.0], [87.007698, 207.0], [87.044403, 97.0], [89.023598, 78.0], [97.028503, 199.0], [99.044296, 218.0], [101.023598, 178.0], [109.028702, 105.0], [111.044502, 113.0], [113.023697, 162.0], [115.0028, 149.0], [115.039299, 141.0], [123.044403, 95.0], [125.059898, 72.0], [127.038597, 126.0], [129.056, 59.0], [131.034195, 78.0], [137.059998, 130.0], [141.054398, 94.0], [145.0495, 76.0], [149.061096, 63.0], [153.054794, 64.0], [162.054398, 62.0], [162.838196, 75.0], [165.055801, 77.0], [177.054306, 62.0], [214.122803, 70.0], [220.762405, 272.0], [227.412994, 61.0], [244.097, 67.0], [257.1297, 76.0], [301.120209, 140.0], [319.129913, 393.0], [327.108704, 162.0], [327.147095, 109.0], [345.116699, 93.0], [363.120789, 999.0], [363.166504, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 40.0286 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:5324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352041", "EXTRACTSCAN": "30502", "SCANS": "30502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9202000000-9643870635a66731547c"}, "peaks": [[52.722401, 30.0], [57.033199, 74.0], [59.010101, 36.0], [59.0126, 451.0], [63.8279, 27.0], [69.032997, 26.0], [71.012398, 254.0], [72.991798, 59.0], [73.028198, 42.0], [75.007301, 179.0], [79.956001, 254.0], [80.158096, 27.0], [80.963699, 999.0], [83.012299, 40.0], [85.028099, 452.0], [85.045303, 27.0], [87.007301, 145.0], [89.023003, 112.0], [91.053596, 61.0], [95.012497, 128.0], [96.958702, 305.0], [99.007103, 180.0], [103.002403, 55.0], [107.048897, 131.0], [113.023003, 309.0], [115.002502, 40.0], [117.018097, 78.0], [133.065094, 59.0], [134.035995, 31.0], [135.043793, 163.0], [137.526306, 30.0], [149.059692, 194.0], [169.177902, 33.0], [177.055099, 93.0], [204.042007, 78.0], [205.049805, 192.0], [205.086502, 105.0], [355.127014, 34.0], [381.08609, 80.0], [381.13681, 876.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 128.0475 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352042", "EXTRACTSCAN": "30503", "SCANS": "30503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9670000000-565057bd9e3a67452af0"}, "peaks": [[56.2509, 98.0], [59.012798, 710.0], [63.334599, 107.0], [71.012703, 183.0], [71.049103, 128.0], [72.991997, 276.0], [73.028397, 210.0], [75.007698, 298.0], [83.049004, 175.0], [85.028503, 352.0], [87.007599, 186.0], [87.044296, 112.0], [89.023499, 501.0], [99.044197, 175.0], [101.023102, 308.0], [103.649498, 124.0], [107.048897, 143.0], [112.803101, 98.0], [113.023102, 131.0], [115.038696, 214.0], [123.0438, 247.0], [125.059898, 208.0], [127.038597, 132.0], [129.018097, 139.0], [136.318405, 100.0], [149.060104, 347.0], [157.049301, 146.0], [164.835999, 121.0], [199.098206, 178.0], [204.102997, 135.0], [220.518402, 478.0], [221.650803, 104.0], [247.108093, 138.0], [273.092896, 113.0], [285.2099, 112.0], [291.106293, 999.0], [291.144104, 839.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 484.3546 Da; putative annotation: N/A; putative formula: C31H48O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "677.390000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352043", "EXTRACTSCAN": "30504", "SCANS": "30504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-5900100000-701e129133361799d9b2"}, "peaks": [[53.188301, 93.0], [54.9058, 81.0], [57.198101, 96.0], [59.012402, 329.0], [61.9869, 244.0], [62.572701, 80.0], [65.950897, 87.0], [66.2024, 93.0], [69.333199, 77.0], [71.012199, 393.0], [73.028, 176.0], [74.866402, 74.0], [84.709999, 84.0], [85.027802, 147.0], [89.022797, 96.0], [93.216202, 95.0], [101.022903, 463.0], [109.028099, 120.0], [113.022797, 169.0], [116.927299, 147.0], [121.600403, 81.0], [121.7239, 106.0], [135.044098, 863.0], [140.201797, 97.0], [147.301407, 110.0], [161.023697, 185.0], [162.244003, 94.0], [175.020294, 88.0], [179.033997, 999.0], [193.049606, 134.0], [232.728394, 106.0], [300.463196, 102.0], [300.602295, 113.0], [351.39679, 93.0], [407.223206, 144.0], [407.955292, 93.0], [427.914398, 99.0], [469.330994, 203.0], [631.384888, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4,6-Trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde (delta mass: 150.0319 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:8153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352044", "EXTRACTSCAN": "30505", "SCANS": "30505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-2593004000-b512631dcb9b177e12d0"}, "peaks": [[68.996803, 159.0], [69.044502, 56.0], [78.957703, 136.0], [79.017403, 74.0], [82.991096, 54.0], [111.167, 64.0], [133.063995, 90.0], [165.018295, 173.0], [166.026093, 135.0], [166.480103, 57.0], [167.033997, 183.0], [177.017899, 143.0], [179.033096, 76.0], [181.013306, 85.0], [193.012802, 161.0], [194.021698, 147.0], [205.013107, 417.0], [207.029007, 673.0], [221.082001, 72.0], [230.008102, 57.0], [235.062103, 79.0], [237.073898, 77.0], [247.061401, 109.0], [249.075897, 638.0], [306.424713, 57.0], [330.444214, 69.0], [371.185394, 211.0], [371.223114, 150.0], [385.201202, 342.0], [406.789886, 60.0], [453.267609, 71.0], [621.387817, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 86.0364 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_64_st2a_FR_6h_5ul_ddms2:scan:2377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352045", "EXTRACTSCAN": "30506", "SCANS": "30506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9410000000-50c8acb737513e58837c"}, "peaks": [[55.158501, 28.0], [55.285702, 32.0], [59.0126, 999.0], [61.383499, 30.0], [67.957199, 29.0], [71.012604, 433.0], [75.007896, 30.0], [75.816498, 29.0], [77.221497, 31.0], [85.028198, 70.0], [89.023201, 313.0], [94.238098, 35.0], [95.012299, 33.0], [96.751099, 35.0], [97.198097, 31.0], [101.023201, 204.0], [106.132401, 30.0], [107.008003, 32.0], [113.023003, 108.0], [118.175598, 34.0], [119.0336, 117.0], [119.036797, 31.0], [122.023499, 194.0], [128.033997, 61.0], [133.587601, 30.0], [134.002502, 35.0], [143.0448, 51.0], [167.076599, 34.0], [188.5923, 33.0], [218.870804, 56.0], [218.878204, 37.0], [244.197205, 35.0], [247.395599, 32.0], [256.581787, 32.0], [260.121094, 35.0], [266.319397, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 122.0648 Da; putative annotation: N/A; putative formula: C8H11O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352046", "EXTRACTSCAN": "30507", "SCANS": "30507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9420000000-00996d2967a68f73caf8"}, "peaks": [[51.7057, 112.0], [55.150799, 108.0], [57.033699, 163.0], [59.012901, 452.0], [69.033501, 140.0], [71.012802, 201.0], [72.992104, 367.0], [73.028503, 444.0], [75.007599, 201.0], [77.830101, 110.0], [80.963997, 145.0], [85.028397, 334.0], [87.008202, 176.0], [87.044197, 128.0], [90.106903, 143.0], [97.028603, 219.0], [99.043999, 121.0], [101.023697, 156.0], [102.119499, 120.0], [111.043602, 111.0], [113.023804, 143.0], [115.039597, 147.0], [123.044296, 285.0], [125.023598, 148.0], [125.060097, 127.0], [138.054596, 143.0], [139.075607, 158.0], [151.075699, 120.0], [153.583298, 141.0], [175.074295, 137.0], [219.332794, 999.0], [303.151611, 212.0], [317.799408, 127.0], [463.16861, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 404.148 Da; putative annotation: N/A; putative formula: C22H28O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352047", "EXTRACTSCAN": "30508", "SCANS": "30508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9620010000-52736cf2af559cd12e18"}, "peaks": [[59.012798, 371.0], [66.380798, 146.0], [69.0336, 164.0], [71.012802, 170.0], [72.992104, 617.0], [73.028397, 954.0], [75.007896, 389.0], [78.958199, 247.0], [79.524002, 154.0], [79.956398, 522.0], [80.964302, 651.0], [83.012604, 200.0], [83.049004, 169.0], [85.028503, 320.0], [87.007599, 306.0], [87.044601, 162.0], [95.0494, 154.0], [97.028702, 268.0], [99.007599, 304.0], [101.023201, 350.0], [107.048599, 201.0], [109.028297, 170.0], [111.007896, 199.0], [111.0439, 242.0], [113.023697, 374.0], [113.0597, 152.0], [115.919197, 160.0], [116.927597, 185.0], [121.064697, 261.0], [123.044403, 318.0], [125.0233, 273.0], [139.0392, 215.0], [143.034897, 164.0], [151.039703, 147.0], [153.055298, 246.0], [163.075302, 176.0], [165.054504, 148.0], [175.0401, 167.0], [175.076202, 179.0], [177.092499, 170.0], [179.070404, 154.0], [189.055893, 193.0], [203.071701, 263.0], [218.264297, 146.0], [218.507202, 502.0], [218.533997, 999.0], [299.128693, 172.0], [303.145294, 246.0], [314.840515, 146.0], [565.198425, 784.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 390.1324 Da; putative annotation: N/A; putative formula: C21H26O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2768", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352048", "EXTRACTSCAN": "30509", "SCANS": "30509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910010000-45affe4a0f9fbb866462"}, "peaks": [[57.0336, 236.0], [59.013, 517.0], [69.0336, 202.0], [71.0131, 252.0], [72.992203, 450.0], [73.028603, 999.0], [75.008102, 417.0], [81.033699, 169.0], [83.012901, 238.0], [85.028397, 250.0], [87.007896, 410.0], [87.044296, 145.0], [95.049103, 318.0], [97.028503, 287.0], [99.008003, 363.0], [99.044296, 236.0], [101.023499, 235.0], [107.0495, 166.0], [109.028801, 257.0], [109.064796, 156.0], [111.008003, 273.0], [111.044296, 360.0], [113.023499, 284.0], [113.060402, 228.0], [115.038696, 243.0], [116.927498, 290.0], [121.065498, 146.0], [123.044296, 294.0], [125.023499, 301.0], [129.018997, 160.0], [135.044907, 213.0], [135.080795, 280.0], [137.059799, 230.0], [139.039505, 239.0], [145.051102, 186.0], [147.044495, 181.0], [149.060806, 166.0], [151.039902, 165.0], [159.080704, 153.0], [165.055298, 173.0], [175.075699, 266.0], [179.071594, 186.0], [193.086395, 164.0], [199.1147, 142.0], [217.086197, 176.0], [222.275101, 576.0], [261.11319, 154.0], [303.129791, 161.0], [477.166199, 146.0], [553.220215, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 23.9999 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230630_09_Algae_mi134_sda_smpl2:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352049", "EXTRACTSCAN": "30510", "SCANS": "30510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9500000000-2c8f22d602ffb02493ad"}, "peaks": [[41.003101, 131.0], [42.947701, 47.0], [43.0187, 59.0], [44.998001, 166.0], [52.6394, 43.0], [57.034401, 765.0], [59.013599, 999.0], [60.293301, 55.0], [70.925003, 49.0], [71.013702, 133.0], [71.050102, 78.0], [72.992897, 170.0], [73.029297, 560.0], [85.065598, 67.0], [87.008598, 53.0], [89.0242, 83.0], [91.039803, 200.0], [101.0242, 209.0], [101.060699, 115.0], [113.060501, 381.0], [115.039803, 452.0], [117.019096, 295.0], [118.966202, 187.0], [121.020401, 41.0], [131.071304, 93.0], [146.960907, 155.0], [157.050507, 167.0], [173.470703, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 481.4525 Da; putative annotation: N/A; putative formula: C31H55N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.488000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:6189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352050", "EXTRACTSCAN": "30511", "SCANS": "30511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9610000000-676078b0edf812757aad"}, "peaks": [[57.033501, 82.0], [59.012798, 387.0], [64.811897, 82.0], [64.833099, 73.0], [64.842598, 80.0], [67.020699, 69.0], [67.540001, 69.0], [67.5476, 77.0], [70.373299, 95.0], [70.424004, 95.0], [70.453003, 78.0], [70.9207, 71.0], [71.012802, 636.0], [72.992104, 149.0], [73.521301, 81.0], [73.5439, 93.0], [75.007698, 111.0], [80.355904, 70.0], [80.381699, 75.0], [85.028503, 471.0], [87.007797, 237.0], [95.012802, 136.0], [95.0588, 75.0], [99.007896, 77.0], [102.955902, 78.0], [112.984596, 620.0], [113.023399, 999.0], [114.470802, 71.0], [115.2714, 65.0], [121.524002, 75.0], [129.975098, 168.0], [151.981995, 88.0], [154.587906, 75.0], [169.815094, 77.0], [174.0616, 81.0], [198.465393, 79.0], [230.645096, 70.0], [248.960907, 122.0], [255.233307, 76.0], [292.094696, 69.0], [298.445404, 70.0], [303.513092, 105.0], [344.788391, 77.0], [498.452209, 96.0], [674.484314, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 306.22 Da; putative annotation: N/A; putative formula: C19H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.242000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample14_1332_Pellet_1LNEG:scan:4828", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352051", "EXTRACTSCAN": "30512", "SCANS": "30512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4940110000-2e4a84ac9c6fb755df67"}, "peaks": [[58.138901, 10.0], [59.012901, 12.0], [78.958, 428.0], [78.963303, 14.0], [96.968597, 94.0], [150.979507, 21.0], [152.995102, 999.0], [171.0056, 27.0], [180.988907, 12.0], [195.005997, 31.0], [223.000305, 12.0], [224.939606, 13.0], [241.011902, 71.0], [249.186203, 268.0], [279.232605, 53.0], [280.236115, 85.0], [315.048615, 32.0], [336.127106, 12.0], [385.176605, 19.0], [403.189087, 140.0], [445.201599, 32.0], [505.220398, 23.0], [565.244629, 88.0], [565.332886, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 684.1891 Da; putative annotation: N/A; putative formula: C35H32N4O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1025.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample3_1332_SN_250MLNEG:scan:177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352052", "EXTRACTSCAN": "30513", "SCANS": "30513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-7a5c0cd2d69c3a5dd926"}, "peaks": [[71.012703, 193.0], [79.337799, 33.0], [85.028702, 128.0], [89.023399, 133.0], [95.012901, 85.0], [113.023201, 999.0], [119.034698, 39.0], [143.033997, 98.0], [147.495102, 42.0], [147.542099, 38.0], [161.0448, 545.0], [179.056305, 234.0], [224.903107, 77.0], [236.1203, 42.0], [341.109802, 107.0], [479.089203, 47.0], [506.624786, 51.0], [969.616089, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 692.1247 Da; putative annotation: N/A; putative formula: C32H28N4O10S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-GM_n:scan:6433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352053", "EXTRACTSCAN": "30514", "SCANS": "30514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6911003000-5e6bb9cf9ebeaa9d121c"}, "peaks": [[83.013, 33.0], [85.028702, 66.0], [87.007896, 47.0], [88.039597, 28.0], [89.023598, 999.0], [90.026802, 24.0], [95.012901, 47.0], [101.023499, 839.0], [102.026802, 18.0], [113.023598, 396.0], [113.0326, 11.0], [114.026802, 14.0], [119.034103, 280.0], [125.024101, 10.0], [131.033997, 52.0], [143.034103, 87.0], [149.044907, 32.0], [161.044998, 57.0], [179.055496, 67.0], [215.774597, 12.0], [239.2379, 67.0], [278.247894, 16.0], [280.264099, 170.0], [281.26651, 19.0], [290.248108, 17.0], [308.259613, 46.0], [335.332001, 119.0], [336.333801, 14.0], [363.325897, 25.0], [365.344299, 27.0], [380.351105, 13.0], [381.337311, 81.0], [382.341003, 12.0], [406.368988, 114.0], [407.3685, 25.0], [435.365387, 12.0], [616.595886, 14.0], [644.598816, 390.0], [645.601318, 152.0], [662.610718, 80.0], [663.612488, 30.0], [824.64679, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 44.0622 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Po.pr._1-B,2_01_16815:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352054", "EXTRACTSCAN": "30515", "SCANS": "30515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0920000000-443a0e02f5a6129bec2a"}, "peaks": [[55.587002, 61.0], [57.551102, 102.0], [72.227997, 77.0], [78.2388, 55.0], [102.028, 108.0], [107.045898, 66.0], [109.067398, 174.0], [110.072998, 102.0], [114.130997, 124.0], [114.706001, 66.0], [114.821404, 66.0], [123.086098, 224.0], [125.0979, 185.0], [135.087402, 152.0], [142.905197, 75.0], [150.8647, 110.0], [151.108398, 97.0], [159.593704, 88.0], [162.248306, 127.0], [163.592896, 97.0], [168.029205, 75.0], [179.117401, 119.0], [193.112595, 251.0], [195.073395, 105.0], [195.143494, 999.0], [196.141495, 185.0], [203.042999, 119.0], [213.115204, 88.0], [221.115204, 108.0], [237.026001, 75.0], [239.134399, 425.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 41.0269 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_F10:scan:136", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352055", "EXTRACTSCAN": "30516", "SCANS": "30516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kfx-5910000000-324df5505c018d4598db"}, "peaks": [[58.005901, 37.0], [58.029598, 69.0], [59.013699, 977.0], [70.920502, 42.0], [71.014, 245.0], [72.993202, 37.0], [79.957603, 159.0], [80.965302, 380.0], [82.030197, 32.0], [83.013901, 20.0], [88.040604, 19.0], [89.024498, 197.0], [92.959999, 114.0], [100.040604, 464.0], [101.024597, 266.0], [102.056396, 31.0], [107.958, 73.0], [114.056602, 21.0], [114.667397, 18.0], [116.072098, 81.0], [119.035202, 113.0], [122.952202, 36.0], [123.952797, 220.0], [124.007698, 24.0], [128.0354, 25.0], [130.050705, 22.0], [135.942902, 22.0], [138.020294, 40.0], [138.056503, 21.0], [146.013504, 100.0], [146.046204, 74.0], [147.9664, 21.0], [149.981293, 23.0], [150.947403, 28.0], [151.9487, 212.0], [162.056305, 23.0], [168.033798, 26.0], [172.002701, 31.0], [174.007507, 62.0], [174.020203, 31.0], [188.035995, 21.0], [190.013397, 309.0], [191.974701, 23.0], [192.011093, 40.0], [192.028793, 999.0], [201.961197, 38.0], [219.927902, 30.0], [219.9702, 69.0], [220.024094, 377.0], [220.062302, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 40.0 eV (delta mass: 52.0307 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F9_ms2_neg:scan:2791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352056", "EXTRACTSCAN": "30517", "SCANS": "30517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-6900000000-3d6c144b7e1e0ac8b4e2"}, "peaks": [[54.0509, 72.0], [57.034302, 119.0], [57.9753, 656.0], [59.0135, 999.0], [59.230301, 63.0], [62.659401, 78.0], [69.034302, 84.0], [71.013802, 183.0], [71.050697, 88.0], [72.992996, 73.0], [73.029503, 132.0], [85.065903, 80.0], [87.009003, 89.0], [98.851997, 77.0], [99.887901, 81.0], [102.170403, 75.0], [111.045197, 363.0], [111.081703, 108.0], [112.940002, 428.0], [113.951897, 98.0], [114.938499, 342.0], [115.932098, 89.0], [116.939697, 473.0], [129.055603, 538.0], [130.0616, 99.0], [130.087097, 191.0], [139.076294, 427.0], [139.112198, 320.0], [140.082901, 82.0], [141.055603, 164.0], [150.470306, 92.0], [156.955093, 127.0], [157.0858, 115.0], [193.3284, 76.0], [201.076294, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 90.0474 Da; putative annotation: N/A; putative formula: C7H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S18_neg_2:scan:757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352057", "EXTRACTSCAN": "30518", "SCANS": "30518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7x-3890000000-fe53f68cf4605f40649c"}, "peaks": [[50.346298, 88.0], [54.254601, 72.0], [59.012798, 92.0], [60.171501, 81.0], [62.894699, 70.0], [71.013, 98.0], [72.244797, 75.0], [73.028397, 102.0], [78.035103, 73.0], [83.049004, 84.0], [85.028503, 121.0], [85.7995, 85.0], [92.581001, 80.0], [107.049301, 106.0], [111.007797, 124.0], [111.043999, 129.0], [121.065102, 87.0], [123.044296, 176.0], [137.059601, 106.0], [147.042496, 371.0], [149.059998, 91.0], [150.981293, 88.0], [151.075699, 129.0], [191.032303, 999.0], [216.922104, 276.0], [219.102402, 138.0], [225.053604, 97.0], [234.9328, 165.0], [235.023193, 635.0], [253.033096, 608.0], [261.854797, 96.0], [263.092896, 103.0], [266.175903, 87.0], [281.070709, 163.0], [281.109192, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbic acid (delta mass: 87.917 Da; putative annotation: N/A; putative formula: CH-1O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_110:scan:458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352058", "EXTRACTSCAN": "30519", "SCANS": "30519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0019300000-5830169084d8aa4ca25c"}, "peaks": [[123.053902, 22.0], [141.143799, 21.0], [178.108795, 23.0], [184.259399, 24.0], [192.060699, 19.0], [223.011093, 46.0], [230.929199, 20.0], [234.915497, 21.0], [245.244003, 22.0], [247.103897, 57.0], [250.903503, 20.0], [259.006409, 57.0], [261.245605, 18.0], [263.308899, 43.0], [264.387207, 81.0], [277.309204, 30.0], [291.987305, 40.0], [294.287598, 44.0], [295.240692, 65.0], [301.384094, 46.0], [303.017212, 72.0], [320.124908, 32.0], [321.064911, 158.0], [323.016815, 81.0], [329.098602, 20.0], [336.973297, 44.0], [338.351501, 56.0], [339.161499, 176.0], [345.975494, 25.0], [346.938293, 116.0], [347.44339, 18.0], [348.056213, 29.0], [349.18161, 24.0], [350.103607, 18.0], [363.21701, 33.0], [363.966797, 55.0], [365.1026, 384.0], [366.06311, 40.0], [366.9534, 39.0], [369.343201, 30.0], [380.01651, 24.0], [381.141205, 154.0], [382.098602, 163.0], [383.094604, 996.0], [383.847809, 23.0], [391.192505, 159.0], [395.29599, 58.0], [396.615387, 19.0], [408.056702, 173.0], [409.082001, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbic acid (delta mass: 45.9423 Da; putative annotation: N/A; putative formula: C14H19N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_97:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352059", "EXTRACTSCAN": "30520", "SCANS": "30520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0029000000-98615cbd34f06ce16dec"}, "peaks": [[137.0224, 16.0], [141.127396, 20.0], [149.196396, 27.0], [161.235306, 24.0], [173.156006, 16.0], [181.075104, 13.0], [185.049698, 14.0], [191.105392, 88.0], [192.973297, 16.0], [195.097397, 17.0], [199.257797, 26.0], [203.061005, 23.0], [205.106903, 16.0], [207.138397, 21.0], [209.076706, 30.0], [213.150101, 12.0], [214.895599, 11.0], [217.013306, 41.0], [221.045303, 40.0], [233.1427, 28.0], [235.133804, 76.0], [238.1698, 12.0], [247.119995, 19.0], [249.547607, 27.0], [251.210007, 29.0], [253.123901, 32.0], [255.188293, 23.0], [261.076294, 32.0], [265.113586, 27.0], [268.846313, 11.0], [279.053589, 120.0], [280.536011, 23.0], [295.127594, 23.0], [297.125305, 195.0], [303.265106, 19.0], [305.07959, 71.0], [307.422302, 28.0], [309.146515, 30.0], [321.185791, 21.0], [323.105804, 350.0], [325.0625, 26.0], [334.955597, 15.0], [339.17569, 132.0], [340.244293, 35.0], [341.129211, 999.0], [349.158813, 34.0], [353.186401, 35.0], [357.315704, 18.0], [367.096893, 996.0], [367.928711, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 192.0639 Da; putative annotation: D-SEDOHEPTULOSE; putative formula: C7H12O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:3698", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352060", "EXTRACTSCAN": "30521", "SCANS": "30521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9710000000-39f5897fe2c9e9b65882"}, "peaks": [[57.0336, 80.0], [59.009701, 665.0], [59.596199, 68.0], [61.984798, 999.0], [67.014397, 68.0], [69.0289, 68.0], [71.009201, 160.0], [83.012299, 68.0], [84.768097, 80.0], [85.025703, 239.0], [89.025497, 399.0], [89.601898, 68.0], [95.007599, 80.0], [97.999199, 68.0], [99.006302, 68.0], [101.020302, 239.0], [102.0271, 68.0], [105.015503, 68.0], [111.003304, 160.0], [113.021599, 881.0], [115.003899, 80.0], [117.015602, 68.0], [117.383797, 68.0], [119.032501, 160.0], [123.233299, 68.0], [129.018997, 80.0], [131.038193, 80.0], [146.998703, 68.0], [149.043701, 68.0], [157.035202, 68.0], [161.040604, 80.0], [163.013702, 68.0], [179.050903, 80.0], [190.069794, 68.0], [191.018402, 68.0], [197.093094, 68.0], [205.046005, 68.0], [228.066498, 68.0], [230.987701, 68.0], [248.978394, 160.0], [277.059692, 68.0], [311.134003, 68.0], [311.292694, 80.0], [359.971008, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 240.1001 Da; putative annotation: N/A; putative formula: C12H16O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352061", "EXTRACTSCAN": "30522", "SCANS": "30522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9710100000-45c38eb85ca2a887a46a"}, "peaks": [[57.033699, 272.0], [59.012798, 638.0], [69.033401, 241.0], [71.012802, 444.0], [72.992203, 704.0], [73.028603, 953.0], [75.007599, 471.0], [81.0336, 323.0], [83.012901, 170.0], [83.049202, 183.0], [85.028503, 571.0], [87.0075, 558.0], [87.044197, 194.0], [89.023003, 150.0], [94.975197, 161.0], [95.049103, 157.0], [97.028503, 405.0], [97.0644, 165.0], [99.007698, 218.0], [99.044197, 401.0], [101.023201, 541.0], [107.049103, 195.0], [109.028, 160.0], [111.007599, 348.0], [111.043999, 386.0], [113.023102, 303.0], [113.059799, 229.0], [115.038902, 263.0], [123.044502, 193.0], [125.023399, 157.0], [125.059898, 244.0], [127.038803, 246.0], [135.043701, 199.0], [137.059601, 233.0], [139.039795, 263.0], [145.0504, 164.0], [151.0755, 208.0], [153.055298, 190.0], [163.075302, 207.0], [165.054703, 259.0], [167.070404, 237.0], [169.049805, 155.0], [179.069901, 184.0], [189.0923, 163.0], [193.085007, 178.0], [220.241196, 849.0], [359.155396, 227.0], [367.139801, 213.0], [371.132202, 249.0], [403.152588, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid; LC-tDDA; CE10 (delta mass: 15.99 Da; putative annotation: N/A; putative formula: HO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048147TP12_1Philic_P3A4_01_14256:scan:3784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352062", "EXTRACTSCAN": "30523", "SCANS": "30523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-4951000000-f50f8030fa1c9fa61ea3"}, "peaks": [[42.5266, 91.0], [59.013401, 177.0], [75.272903, 91.0], [87.009003, 999.0], [87.053299, 348.0], [87.275497, 61.0], [89.024399, 328.0], [96.959396, 166.0], [97.196297, 86.0], [115.003799, 237.0], [115.031303, 272.0], [116.0158, 166.0], [116.0364, 474.0], [117.046997, 313.0], [118.2509, 81.0], [119.0158, 116.0], [119.048401, 313.0], [135.255798, 86.0], [136.040405, 156.0], [145.990204, 197.0], [168.624298, 126.0], [169.037094, 288.0], [183.0112, 262.0], [183.442505, 96.0], [183.534195, 61.0], [183.748993, 111.0], [186.039795, 802.0], [186.494705, 86.0], [187.004196, 101.0], [187.924301, 156.0], [194.928299, 202.0], [199.013596, 71.0], [204.961105, 187.0], [211.906204, 217.0], [217.061707, 283.0], [221.407303, 91.0], [236.079102, 252.0], [237.0858, 151.0], [238.0672, 313.0], [261.054199, 237.0], [264.081299, 262.0], [266.226807, 86.0], [271.047699, 141.0], [278.063995, 182.0], [281.120789, 156.0], [297.109406, 126.0], [308.095795, 151.0], [322.303314, 101.0], [323.2034, 192.0], [324.172791, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 50.9304 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_57NEG:scan:3785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352063", "EXTRACTSCAN": "30524", "SCANS": "30524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-cf2e9b4b5d8a558639a1"}, "peaks": [[56.339401, 20.0], [57.528702, 23.0], [59.988701, 22.0], [61.709, 20.0], [63.259701, 21.0], [70.5187, 21.0], [83.6231, 19.0], [94.5438, 20.0], [108.022003, 176.0], [116.928596, 26.0], [123.045303, 26.0], [123.776604, 24.0], [125.542099, 23.0], [134.0616, 100.0], [135.064896, 319.0], [167.035599, 342.0], [178.051498, 114.0], [179.054993, 999.0], [183.669205, 23.0], [246.992905, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 691.6129 Da; putative annotation: N/A; putative formula: C44H77N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "852.658000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352064", "EXTRACTSCAN": "30525", "SCANS": "30525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9701000000-1eeef2a00bae493a6d43"}, "peaks": [[60.015999, 56.0], [61.017101, 21.0], [71.012802, 632.0], [72.016197, 79.0], [72.992104, 21.0], [73.017097, 16.0], [73.028603, 21.0], [73.348503, 12.0], [85.028503, 66.0], [87.007896, 39.0], [89.023499, 999.0], [90.026802, 129.0], [91.027802, 39.0], [95.012901, 15.0], [97.028503, 11.0], [101.023598, 748.0], [102.026901, 115.0], [103.028397, 17.0], [113.0159, 11.0], [113.023697, 318.0], [114.027298, 69.0], [119.034401, 287.0], [120.037903, 42.0], [126.069504, 11.0], [131.034607, 38.0], [143.034805, 70.0], [149.045303, 18.0], [161.045303, 54.0], [162.048798, 16.0], [179.055801, 21.0], [253.359695, 11.0], [255.233597, 11.0], [259.243195, 16.0], [281.247803, 17.0], [283.263611, 106.0], [303.23291, 254.0], [331.265198, 13.0], [366.345001, 14.0], [390.372406, 13.0], [391.379486, 16.0], [419.165894, 11.0], [603.109192, 11.0], [645.601196, 57.0], [646.608521, 119.0], [673.009583, 11.0], [673.11908, 12.0], [724.085815, 13.0], [808.66803, 12.0], [809.341309, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 100.0227 Da; putative annotation: N/A; putative formula: C2H4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:6603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352065", "EXTRACTSCAN": "30526", "SCANS": "30526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4490000000-9f9de5b718caa038013e"}, "peaks": [[51.033401, 50.0], [53.2519, 52.0], [53.922199, 53.0], [54.290699, 45.0], [55.027802, 51.0], [57.884899, 51.0], [59.4552, 51.0], [60.871498, 56.0], [63.002399, 66.0], [69.391197, 73.0], [74.822701, 53.0], [74.877899, 53.0], [75.456703, 51.0], [87.896797, 59.0], [103.586601, 68.0], [119.770897, 54.0], [123.7024, 71.0], [161.024399, 268.0], [169.014099, 103.0], [178.027206, 108.0], [195.029907, 67.0], [237.040405, 237.0], [238.044495, 82.0], [269.066803, 999.0], [270.070312, 131.0], [276.999298, 75.0], [313.056885, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ampicillin (delta mass: 64.9544 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_3:scan:4188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352066", "EXTRACTSCAN": "30527", "SCANS": "30527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9312000000-476eef7d4e304ddb0aae"}, "peaks": [[56.106701, 36.0], [58.7453, 33.0], [59.012402, 90.0], [63.943501, 57.0], [64.950897, 385.0], [71.990097, 87.0], [74.005402, 999.0], [78.957497, 361.0], [80.776703, 49.0], [86.023399, 58.0], [96.967903, 60.0], [113.909897, 48.0], [124.005798, 47.0], [134.045502, 678.0], [151.135605, 45.0], [151.9832, 46.0], [193.058197, 56.0], [198.917603, 56.0], [215.084, 59.0], [216.087601, 45.0], [221.620804, 78.0], [237.4189, 42.0], [259.070099, 40.0], [294.065887, 59.0], [312.946106, 44.0], [324.089691, 41.0], [331.039795, 50.0], [369.540009, 437.0], [369.584595, 43.0], [370.043488, 63.0], [413.061493, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 316.1887 Da; putative annotation: N/A; putative formula: C16H28O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:4887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352067", "EXTRACTSCAN": "30528", "SCANS": "30528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-2900700000-d08aaeeb99c6945e05a7"}, "peaks": [[71.012901, 193.0], [89.0233, 232.0], [101.023201, 176.0], [113.023399, 139.0], [119.0336, 140.0], [143.034698, 35.0], [161.023407, 33.0], [161.043503, 43.0], [163.069901, 27.0], [167.069305, 100.0], [167.084702, 38.0], [173.543304, 549.0], [179.054794, 76.0], [203.982605, 29.0], [287.183685, 39.0], [449.237, 999.0], [450.241089, 169.0], [491.075897, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 689.1612 Da; putative annotation: N/A; putative formula: C33H31N5O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "868.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:736_SFG-WM_n:scan:6980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352068", "EXTRACTSCAN": "30529", "SCANS": "30529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-0362fc417f01afb996cc"}, "peaks": [[83.012901, 44.0], [83.609703, 29.0], [85.028198, 74.0], [87.007896, 55.0], [89.023399, 999.0], [89.911903, 32.0], [95.013, 45.0], [101.016296, 55.0], [101.023399, 781.0], [101.030899, 35.0], [113.0233, 455.0], [119.033798, 255.0], [131.034302, 79.0], [143.033997, 97.0], [149.044601, 32.0], [157.241196, 27.0], [161.044601, 92.0], [179.054398, 65.0], [285.746796, 31.0], [305.047913, 64.0], [317.133087, 36.0], [325.322693, 34.0], [379.358704, 84.0], [404.387604, 83.0], [444.331512, 31.0], [660.628723, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 223.0855 Da; putative annotation: N/A; putative formula: C12H9N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d0:scan:3417", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352069", "EXTRACTSCAN": "30530", "SCANS": "30530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-5932000000-c53653730dfcbfca3eb8"}, "peaks": [[52.9347, 97.0], [56.515099, 113.0], [62.211601, 118.0], [65.0131, 186.0], [66.0084, 451.0], [71.311203, 114.0], [73.085701, 135.0], [87.991096, 118.0], [90.008301, 234.0], [106.039902, 999.0], [118.039803, 149.0], [120.0159, 120.0], [120.250999, 114.0], [127.247902, 125.0], [131.035507, 273.0], [133.050003, 141.0], [145.050705, 242.0], [157.050903, 174.0], [195.066193, 136.0], [221.058502, 168.0], [246.599503, 135.0], [247.073303, 137.0], [248.844101, 138.0], [264.104095, 160.0], [287.105011, 170.0], [302.116608, 289.0], [315.114014, 180.0], [356.138794, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 598.4963 Da; putative annotation: N/A; putative formula: C39H66O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_NEW_NEG:scan:9750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352070", "EXTRACTSCAN": "30531", "SCANS": "30531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9140000400-073024d0d3905921fd9c"}, "peaks": [[59.0126, 224.0], [68.4599, 72.0], [70.666, 186.0], [70.822304, 80.0], [71.012497, 280.0], [72.585403, 74.0], [72.991798, 91.0], [75.007301, 216.0], [75.476097, 78.0], [76.224701, 77.0], [85.028297, 154.0], [85.443398, 94.0], [87.007599, 79.0], [96.778503, 95.0], [108.406303, 72.0], [113.022797, 109.0], [175.022903, 76.0], [204.868805, 74.0], [214.683502, 77.0], [279.233307, 675.0], [562.653015, 89.0], [603.64801, 87.0], [635.640991, 84.0], [791.53418, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 376.3705 Da; putative annotation: N/A; putative formula: C26H48O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.406000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_59LM_BESC-833-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run317:scan:4601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352071", "EXTRACTSCAN": "30532", "SCANS": "30532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0920070000-edc1a7a3662f1249c5ba"}, "peaks": [[81.0345, 103.0], [83.014, 13.0], [109.065903, 60.0], [111.045097, 23.0], [123.045197, 201.0], [125.024498, 293.0], [135.045303, 26.0], [151.003906, 20.0], [151.076508, 364.0], [161.024506, 14.0], [167.035004, 197.0], [179.035004, 35.0], [202.078796, 265.0], [202.095703, 54.0], [202.100494, 36.0], [202.107498, 20.0], [363.363007, 13.0], [389.379486, 10.0], [499.453186, 13.0], [543.405823, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 106.0782 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352072", "EXTRACTSCAN": "30533", "SCANS": "30533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9880000000-cc05681827f0769e7e03"}, "peaks": [[51.688999, 98.0], [57.0336, 365.0], [59.012798, 432.0], [69.0336, 101.0], [71.012901, 202.0], [71.0494, 129.0], [72.992203, 205.0], [73.028603, 262.0], [83.049301, 246.0], [85.028297, 293.0], [87.007797, 208.0], [87.043999, 171.0], [97.028397, 118.0], [97.065002, 144.0], [99.044098, 193.0], [101.059502, 113.0], [107.048599, 91.0], [109.065002, 126.0], [111.043999, 115.0], [113.023499, 105.0], [113.059502, 95.0], [115.038902, 139.0], [121.064903, 104.0], [123.080902, 113.0], [125.059898, 232.0], [129.054794, 105.0], [137.023407, 163.0], [137.059006, 102.0], [137.096603, 159.0], [139.075806, 140.0], [143.815796, 98.0], [149.096405, 119.0], [151.076202, 137.0], [151.112396, 111.0], [165.091705, 103.0], [167.107605, 135.0], [183.103104, 117.0], [193.123199, 210.0], [200.288803, 92.0], [211.133102, 161.0], [237.113007, 267.0], [241.106598, 99.0], [244.750397, 104.0], [252.895798, 140.0], [255.125504, 150.0], [255.161194, 151.0], [257.083008, 138.0], [299.114014, 551.0], [299.150391, 999.0], [299.189514, 206.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 27.0223 Da; putative annotation: N/A; putative formula: HN3O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_1-neg_2ndbatch:scan:911", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352073", "EXTRACTSCAN": "30534", "SCANS": "30534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-0900000000-ab9381bd039b35544522"}, "peaks": [[59.194099, 15.0], [68.131699, 14.0], [78.121803, 32.0], [81.187302, 35.0], [82.063103, 24.0], [85.288002, 36.0], [93.040703, 45.0], [96.190102, 18.0], [97.161201, 64.0], [109.045998, 53.0], [110.072304, 43.0], [112.150398, 18.0], [116.949501, 15.0], [117.901001, 33.0], [118.977997, 57.0], [120.041702, 117.0], [121.013901, 27.0], [122.027901, 406.0], [123.127899, 119.0], [124.980797, 24.0], [125.963303, 12.0], [133.037399, 31.0], [133.891403, 30.0], [135.047897, 78.0], [135.977707, 605.0], [137.001602, 311.0], [138.0159, 483.0], [139.023804, 70.0], [147.966995, 54.0], [149.020798, 14.0], [150.003006, 71.0], [151.003998, 109.0], [152.018799, 142.0], [152.996506, 999.0], [158.442001, 27.0], [160.210602, 34.0], [161.002304, 184.0], [161.993896, 157.0], [165.006195, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 307.1266 Da; putative annotation: N/A; putative formula: C12H21NO8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "486.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16489_NEG:scan:651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352074", "EXTRACTSCAN": "30535", "SCANS": "30535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2910700000-bf66ec15d1b2c32b73ed"}, "peaks": [[85.029404, 36.0], [89.0243, 283.0], [90.216103, 30.0], [91.040199, 27.0], [99.045403, 28.0], [100.451599, 30.0], [101.024399, 267.0], [104.035797, 56.0], [105.019203, 35.0], [108.045601, 206.0], [112.040604, 39.0], [113.025002, 150.0], [119.035202, 225.0], [126.056396, 131.0], [136.040894, 36.0], [140.072006, 34.0], [142.050797, 33.0], [143.035202, 57.0], [154.051697, 39.0], [161.046204, 29.0], [166.050995, 52.0], [178.050797, 54.0], [179.057007, 54.0], [196.062103, 120.0], [214.073105, 154.0], [286.446686, 32.0], [306.122101, 101.0], [352.309998, 26.0], [444.719513, 31.0], [456.172211, 131.0], [458.496704, 30.0], [468.174713, 154.0], [486.183105, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 212.1598 Da; putative annotation: N/A; putative formula: C13H24S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:5642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352075", "EXTRACTSCAN": "30536", "SCANS": "30536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3419000000-ed2bb6625b39386d6b1f"}, "peaks": [[57.034302, 15.0], [59.013599, 51.0], [71.013702, 75.0], [72.992996, 27.0], [75.008598, 117.0], [85.029404, 158.0], [87.008698, 38.0], [89.024399, 18.0], [95.013802, 33.0], [96.959702, 38.0], [99.008698, 45.0], [103.003601, 29.0], [111.008904, 13.0], [113.024399, 392.0], [115.003502, 19.0], [117.019402, 20.0], [129.019302, 23.0], [157.014099, 33.0], [175.024704, 91.0], [193.035202, 27.0], [211.134094, 253.0], [319.191498, 356.0], [325.164886, 24.0], [369.155792, 27.0], [387.18219, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 779.4103 Da; putative annotation: N/A; putative formula: C41H57N5O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "960.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_13RF4435_NEG:scan:567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352076", "EXTRACTSCAN": "30537", "SCANS": "30537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-2500000309-6321a94ac47530e25602"}, "peaks": [[71.012497, 98.0], [72.991798, 10.0], [73.028099, 22.0], [83.012497, 17.0], [85.027901, 24.0], [87.007202, 11.0], [89.023102, 150.0], [95.012604, 11.0], [101.023201, 166.0], [103.038902, 30.0], [113.023201, 87.0], [119.033798, 87.0], [125.023399, 10.0], [143.0336, 83.0], [161.044601, 61.0], [163.060501, 51.0], [179.055099, 30.0], [205.071198, 54.0], [247.082596, 12.0], [540.335815, 11.0], [606.364319, 43.0], [752.423218, 397.0], [768.414124, 22.0], [914.475891, 999.0], [915.482178, 20.0], [960.481689, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 48.0731 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352077", "EXTRACTSCAN": "30538", "SCANS": "30538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9521100000-6e835e262452a53642dd"}, "peaks": [[51.963402, 127.0], [56.890099, 157.0], [59.012798, 430.0], [59.023602, 142.0], [65.069, 146.0], [68.908096, 135.0], [71.012802, 328.0], [72.991997, 769.0], [73.028297, 397.0], [75.007401, 237.0], [78.984802, 177.0], [80.964203, 253.0], [85.028503, 360.0], [87.007698, 588.0], [87.043999, 252.0], [92.672997, 176.0], [95.049301, 137.0], [97.028297, 404.0], [99.044098, 266.0], [101.023201, 224.0], [113.023399, 327.0], [115.038803, 183.0], [123.044098, 205.0], [125.059799, 202.0], [127.038902, 269.0], [137.059906, 204.0], [139.039597, 291.0], [143.034607, 175.0], [147.080795, 181.0], [149.058899, 214.0], [163.0755, 191.0], [177.054901, 157.0], [180.319107, 155.0], [181.049301, 157.0], [193.086502, 156.0], [218.894608, 323.0], [218.919998, 999.0], [225.772995, 163.0], [303.141113, 234.0], [373.147705, 358.0], [381.116913, 217.0], [417.13681, 765.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 252.0205 Da; putative annotation: N/A; putative formula: C10H8N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352078", "EXTRACTSCAN": "30539", "SCANS": "30539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0249000000-d2e22d17b533ef192982"}, "peaks": [[72.991798, 16.0], [133.028, 11.0], [135.043793, 175.0], [161.023193, 41.0], [179.034195, 31.0], [195.080704, 17.0], [221.059799, 16.0], [222.068298, 11.0], [223.075699, 49.0], [237.055405, 12.0], [239.071106, 32.0], [249.054596, 33.0], [250.062607, 13.0], [251.070602, 75.0], [253.050705, 20.0], [265.049713, 21.0], [267.066101, 109.0], [277.049896, 33.0], [293.045807, 37.0], [295.061096, 143.0], [311.055695, 55.0], [321.040009, 91.0], [339.050415, 999.0], [340.053711, 28.0], [519.319397, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinoline-4-carboxylic acid CollisionEnergy:102040 (delta mass: 103.0822 Da; putative annotation: N/A; putative formula: C2H9N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.123000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2aro_neg:scan:19415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352079", "EXTRACTSCAN": "30540", "SCANS": "30540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-2920000000-62271e63b64cc4a56755"}, "peaks": [[53.802101, 70.0], [55.268398, 72.0], [65.304901, 71.0], [65.481796, 71.0], [84.277802, 103.0], [92.145897, 77.0], [101.784401, 69.0], [104.125504, 81.0], [113.259003, 76.0], [128.034103, 999.0], [131.135696, 88.0], [146.080902, 610.0], [172.036102, 98.0], [204.839294, 83.0], [213.122696, 142.0], [257.112793, 166.0], [262.851013, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 66.0622 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:P2E:scan:5101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352080", "EXTRACTSCAN": "30541", "SCANS": "30541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-33ab9bb8cc0b5b750d62"}, "peaks": [[51.516701, 69.0], [61.650501, 70.0], [69.560097, 69.0], [108.047501, 76.0], [108.923203, 71.0], [119.545403, 67.0], [130.385406, 72.0], [131.082199, 366.0], [132.079498, 147.0], [132.085495, 999.0], [134.011795, 82.0], [155.946396, 168.0], [173.459106, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 780.5426 Da; putative annotation: N/A; putative formula: C41H82O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.599000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_2_Col_Amb_0h_5ul_ddms2:scan:5983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352081", "EXTRACTSCAN": "30542", "SCANS": "30542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-3391000000-a7a35317a7478767b5f9"}, "peaks": [[69.0336, 21.0], [69.0569, 10.0], [71.012901, 312.0], [72.992104, 10.0], [73.028603, 54.0], [83.012901, 30.0], [85.028603, 70.0], [87.007698, 71.0], [87.387802, 10.0], [89.023499, 223.0], [97.028603, 48.0], [99.007797, 13.0], [101.023499, 224.0], [111.008102, 11.0], [111.044296, 17.0], [113.023598, 131.0], [119.034103, 82.0], [125.023697, 109.0], [131.034302, 22.0], [133.049896, 11.0], [139.039505, 14.0], [143.034103, 44.0], [161.044907, 55.0], [179.055695, 42.0], [217.071396, 13.0], [221.066895, 33.0], [235.082504, 90.0], [245.066605, 11.0], [253.092499, 24.0], [255.232803, 999.0], [269.249786, 26.0], [277.21759, 869.0], [287.077606, 23.0], [305.087799, 15.0], [310.0979, 11.0], [330.253296, 11.0], [379.125488, 16.0], [397.135315, 221.0], [415.145294, 81.0], [448.444305, 12.0], [690.772888, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 675.6636 Da; putative annotation: N/A; putative formula: C43H85N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:384_SPC-WM_n:scan:6558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352082", "EXTRACTSCAN": "30543", "SCANS": "30543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6910000000-ffcbedc7c39eafd99f87"}, "peaks": [[83.013298, 81.0], [85.028702, 109.0], [87.008003, 46.0], [89.023697, 999.0], [95.013298, 61.0], [101.023598, 866.0], [113.023598, 461.0], [119.033897, 231.0], [131.034393, 69.0], [143.034698, 113.0], [144.699295, 42.0], [146.884094, 42.0], [161.045593, 97.0], [212.317795, 340.0], [305.03009, 74.0], [390.371307, 59.0], [419.009491, 46.0], [646.614685, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 675.1476 Da; putative annotation: N/A; putative formula: C30H26N7O10P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SFG-GM_n:scan:6250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352083", "EXTRACTSCAN": "30544", "SCANS": "30544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5911000000-6ca6ca9589c198864d9d"}, "peaks": [[83.013199, 73.0], [85.028702, 68.0], [87.008003, 36.0], [88.112999, 38.0], [89.023598, 999.0], [95.0131, 62.0], [101.023499, 874.0], [113.023697, 432.0], [119.034203, 271.0], [131.034607, 73.0], [143.034195, 111.0], [161.045502, 85.0], [179.055893, 72.0], [183.376999, 36.0], [212.287598, 229.0], [212.312195, 73.0], [263.237915, 40.0], [305.056213, 74.0], [365.3396, 56.0], [390.373291, 83.0], [391.177795, 34.0], [598.592773, 41.0], [646.615295, 146.0], [830.324524, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 525.1495 Da; putative annotation: N/A; putative formula: C34H24NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "667.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060154:scan:5920", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352084", "EXTRACTSCAN": "30545", "SCANS": "30545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0000059000-05326d3cef34f63df724"}, "peaks": [[470.256714, 23.0], [471.173492, 21.0], [472.592194, 23.0], [486.227509, 47.0], [487.164093, 31.0], [499.06781, 23.0], [500.129211, 98.0], [501.257812, 60.0], [505.187408, 48.0], [512.232483, 27.0], [513.160522, 118.0], [514.167725, 52.0], [526.134888, 48.0], [541.224487, 189.0], [542.147583, 94.0], [543.25708, 34.0], [557.202393, 31.0], [565.175415, 28.0], [566.200317, 29.0], [579.409485, 41.0], [580.245422, 178.0], [581.193787, 337.0], [582.126892, 88.0], [583.051208, 47.0], [584.101013, 37.0], [585.26709, 27.0], [593.188782, 37.0], [594.090027, 39.0], [595.358582, 36.0], [599.096924, 502.0], [600.16687, 159.0], [605.030823, 34.0], [605.910583, 22.0], [607.555725, 50.0], [608.251526, 122.0], [609.085815, 127.0], [620.812012, 43.0], [623.136292, 999.0], [624.146729, 583.0], [625.144897, 294.0], [626.11261, 62.0], [634.121216, 57.0], [637.116272, 82.0], [638.146973, 38.0], [644.538696, 27.0], [649.252319, 85.0], [650.231384, 35.0], [651.177612, 58.0], [652.107422, 680.0], [653.196899, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 414.1894 Da; putative annotation: N/A; putative formula: C15H27N8O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097034_n:scan:1004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352085", "EXTRACTSCAN": "30546", "SCANS": "30546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-3390000000-ffc9e26c47f78d909277"}, "peaks": [[59.012402, 390.0], [71.012398, 41.0], [73.028, 79.0], [85.028, 21.0], [87.007103, 15.0], [89.023003, 49.0], [99.043701, 33.0], [101.023003, 117.0], [103.038597, 59.0], [115.038597, 49.0], [119.033699, 20.0], [125.023102, 13.0], [131.033707, 44.0], [135.043793, 29.0], [143.033707, 68.0], [145.049606, 14.0], [151.002502, 117.0], [163.060196, 64.0], [165.127304, 46.0], [189.128006, 12.0], [205.071198, 83.0], [207.138397, 127.0], [209.117706, 279.0], [225.149094, 115.0], [251.128799, 65.0], [269.139587, 999.0], [287.056213, 99.0], [433.150787, 17.0], [595.262329, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 66.0469 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003038:211210_SVC_Pozzi__Lipidomics_NEG_QC-01:scan:189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352086", "EXTRACTSCAN": "30547", "SCANS": "30547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7790000000-48fcb590b2063ee7b7bd"}, "peaks": [[57.034698, 153.0], [59.014, 324.0], [61.026299, 54.0], [69.0336, 143.0], [71.0131, 174.0], [71.0494, 112.0], [73.028801, 137.0], [75.008102, 121.0], [83.049896, 94.0], [83.6632, 61.0], [85.029297, 110.0], [85.065697, 54.0], [87.008598, 130.0], [87.044998, 62.0], [95.050499, 75.0], [97.065804, 94.0], [99.008904, 59.0], [99.045197, 154.0], [108.463303, 53.0], [108.801003, 64.0], [111.045403, 71.0], [113.024803, 82.0], [113.061302, 57.0], [119.050903, 71.0], [121.0662, 622.0], [125.096901, 97.0], [129.054504, 70.0], [141.0914, 78.0], [157.123596, 75.0], [160.089401, 63.0], [167.071198, 58.0], [167.108398, 98.0], [167.143494, 68.0], [169.086502, 87.0], [169.159698, 53.0], [171.102402, 66.0], [183.101807, 63.0], [183.139496, 84.0], [185.117401, 92.0], [185.154099, 66.0], [201.112198, 102.0], [211.096695, 137.0], [211.132599, 160.0], [214.761703, 89.0], [228.204498, 97.0], [229.071304, 120.0], [229.1064, 310.0], [229.144196, 999.0], [229.182602, 508.0], [229.206497, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 57.0727 Da; putative annotation: N/A; putative formula: C2H7N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14260:scan:2389", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352087", "EXTRACTSCAN": "30548", "SCANS": "30548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3910000000-4e3d7b6bbeb16f2f7a10"}, "peaks": [[16.882401, 48.0], [41.243099, 36.0], [41.997601, 50.0], [43.0177, 138.0], [58.028301, 36.0], [58.093498, 36.0], [79.9552, 119.0], [82.029602, 257.0], [83.343597, 64.0], [89.016296, 84.0], [92.025299, 67.0], [96.959503, 67.0], [98.059799, 133.0], [100.0765, 71.0], [101.015198, 119.0], [111.032097, 29.0], [112.041496, 122.0], [112.278503, 33.0], [122.060799, 52.0], [127.050797, 115.0], [127.086899, 65.0], [128.0867, 81.0], [130.0383, 83.0], [137.097107, 28.0], [137.691498, 50.0], [138.055298, 81.0], [139.354904, 57.0], [147.059402, 79.0], [155.122406, 65.0], [155.518799, 47.0], [161.068802, 96.0], [167.0746, 41.0], [170.019302, 124.0], [181.106094, 91.0], [183.095901, 69.0], [183.1138, 999.0], [183.310104, 36.0], [183.383606, 26.0], [183.418701, 33.0], [183.523804, 26.0], [183.978897, 28.0], [184.038406, 95.0], [184.118103, 200.0], [184.140793, 98.0], [184.546997, 50.0], [199.129807, 72.0], [203.148605, 31.0], [203.366501, 29.0], [211.134293, 41.0], [227.102097, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 566.31 Da; putative annotation: N/A; putative formula: C31H50O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "745.366000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200428_neg_2:scan:2810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352088", "EXTRACTSCAN": "30549", "SCANS": "30549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4739100000-710f017af60eb3c29b5b"}, "peaks": [[75.007103, 17.0], [76.9533, 13.0], [78.917397, 70.0], [80.915298, 60.0], [81.033203, 23.0], [83.0121, 32.0], [85.028, 40.0], [86.247704, 16.0], [87.007103, 77.0], [89.022697, 389.0], [96.958603, 38.0], [97.028, 69.0], [99.007004, 15.0], [101.022797, 421.0], [109.027496, 15.0], [109.824898, 18.0], [112.983803, 28.0], [113.022797, 190.0], [115.180901, 14.0], [118.529701, 15.0], [119.033203, 132.0], [125.022697, 150.0], [126.903702, 32.0], [131.034195, 16.0], [135.742706, 20.0], [143.033493, 96.0], [149.044601, 22.0], [161.044205, 114.0], [179.055099, 76.0], [185.044693, 19.0], [201.323898, 15.0], [203.179901, 48.0], [218.946899, 15.0], [219.205505, 16.0], [221.066696, 24.0], [235.082397, 175.0], [253.093506, 42.0], [257.2276, 179.0], [263.0755, 18.0], [287.076294, 33.0], [297.153809, 64.0], [301.217194, 999.0], [305.087708, 32.0], [323.097412, 21.0], [397.13501, 624.0], [415.144989, 300.0], [667.934021, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-hydroxy-1H-pyrimidin-4-one (delta mass: 27.9942 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "154.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_4_5ul:scan:14864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352089", "EXTRACTSCAN": "30550", "SCANS": "30550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-e8507cf1c16628c9d5cd"}, "peaks": [[51.2453, 109.0], [51.400002, 100.0], [51.672501, 139.0], [62.402199, 113.0], [65.013496, 141.0], [67.028999, 247.0], [68.013, 148.0], [69.008301, 160.0], [77.464302, 115.0], [78.101997, 123.0], [82.028702, 146.0], [83.024002, 186.0], [84.008102, 167.0], [86.023598, 225.0], [97.039703, 140.0], [99.018997, 154.0], [109.542, 137.0], [110.983299, 999.0], [111.018898, 187.0], [114.332397, 137.0], [126.0299, 167.0], [127.014, 267.0], [127.050201, 319.0], [151.383102, 114.0], [154.014496, 176.0], [154.024704, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FAHFA 36:2 (delta mass: 28.0287 Da; putative annotation: N/A; putative formula: C2H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.518000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:Ascentis_neg_12_20_EMR_04_7_NMC_Ascentis_neg-EMR_04_7_NMC:scan:1508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352090", "EXTRACTSCAN": "30551", "SCANS": "30551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0049010000-1aa48544e807b767c866"}, "peaks": [[269.2453, 98.0], [281.247314, 463.0], [293.24649, 49.0], [293.265503, 25.0], [295.26651, 33.0], [305.245514, 33.0], [306.292297, 25.0], [307.262207, 999.0], [319.261688, 311.0], [543.452393, 56.0], [543.487671, 67.0], [543.511414, 33.0], [551.451294, 11.0], [589.437927, 17.0], [589.482605, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannitol (delta mass: 161.0473 Da; putative annotation: N/A; putative formula: C9H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Final:scan:1275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352091", "EXTRACTSCAN": "30552", "SCANS": "30552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-2910000000-38e82b3681a411f8d3fe"}, "peaks": [[55.227798, 33.0], [59.0131, 103.0], [59.0145, 43.0], [62.953999, 45.0], [71.013199, 86.0], [71.144798, 44.0], [74.656799, 35.0], [76.141296, 37.0], [81.475998, 47.0], [83.1036, 41.0], [85.028999, 58.0], [87.008301, 111.0], [89.024002, 214.0], [98.539299, 40.0], [101.024101, 215.0], [111.008598, 516.0], [112.011902, 59.0], [113.024399, 67.0], [119.035004, 80.0], [125.797897, 45.0], [135.066299, 69.0], [135.629105, 42.0], [141.494095, 39.0], [157.310196, 59.0], [162.843002, 46.0], [163.039993, 86.0], [175.133606, 51.0], [179.056, 71.0], [180.066299, 999.0], [181.070297, 114.0], [183.0103, 41.0], [191.019699, 512.0], [192.023499, 66.0], [193.023895, 50.0], [210.953506, 101.0], [213.001205, 57.0], [213.844894, 43.0], [232.5233, 47.0], [260.343994, 46.0], [296.954803, 53.0], [297.119202, 125.0], [304.2742, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 68.0056 Da; putative annotation: N/A; putative formula: C7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:4877", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352092", "EXTRACTSCAN": "30553", "SCANS": "30553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-9750200000-9d55fd3db88bfb86aac7"}, "peaks": [[52.917, 124.0], [53.275799, 155.0], [57.823601, 140.0], [59.012402, 729.0], [65.7444, 157.0], [66.995499, 167.0], [71.012497, 403.0], [75.007401, 316.0], [85.027901, 713.0], [89.022797, 229.0], [95.012497, 165.0], [99.007401, 383.0], [106.831902, 159.0], [111.588097, 160.0], [113.023003, 691.0], [117.017899, 211.0], [126.517197, 169.0], [126.725899, 173.0], [134.036896, 183.0], [161.397507, 181.0], [167.157593, 176.0], [168.507401, 200.0], [180.047394, 204.0], [189.091095, 411.0], [207.281693, 230.0], [215.070206, 220.0], [218.058304, 517.0], [233.046204, 423.0], [233.081802, 999.0], [347.01709, 194.0], [347.056885, 199.0], [409.110687, 219.0], [409.209808, 632.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 220.1824 Da; putative annotation: N/A; putative formula: C15H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:7480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352093", "EXTRACTSCAN": "30554", "SCANS": "30554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0571-9211000000-96c4fd298cd082b720c9"}, "peaks": [[57.033199, 283.0], [57.202702, 110.0], [59.012402, 481.0], [62.129799, 113.0], [63.355202, 153.0], [63.810101, 127.0], [67.6576, 107.0], [67.777496, 109.0], [71.012299, 274.0], [75.007301, 999.0], [76.327003, 144.0], [81.210701, 128.0], [85.028198, 695.0], [87.006897, 151.0], [95.615898, 139.0], [99.599297, 131.0], [113.022903, 349.0], [127.219902, 121.0], [147.119598, 153.0], [165.516006, 158.0], [172.527405, 145.0], [202.202805, 140.0], [219.175507, 180.0], [220.858597, 164.0], [395.204498, 791.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 146.035 Da; putative annotation: N/A; putative formula: C3H7N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:6717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352094", "EXTRACTSCAN": "30555", "SCANS": "30555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n3-0984500000-e98f4e38a2707998b15e"}, "peaks": [[128.0457, 136.0], [134.036896, 139.0], [145.026901, 72.0], [149.056503, 110.0], [162.057007, 115.0], [163.039993, 153.0], [175.041595, 79.0], [193.049896, 999.0], [206.048096, 452.0], [231.046005, 137.0], [235.065903, 322.0], [249.057404, 237.0], [265.068604, 366.0], [265.082886, 146.0], [307.081909, 105.0], [307.100494, 158.0], [325.094299, 406.0], [367.105713, 230.0], [451.253815, 64.0], [487.132294, 132.0], [487.15509, 629.0], [487.189087, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isoproterenol (delta mass: 118.9498 Da; putative annotation: N/A; putative formula: C2HNOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.LWS1_neg:scan:1740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352095", "EXTRACTSCAN": "30556", "SCANS": "30556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-c30896d11a7ce5fad677"}, "peaks": [[71.013496, 45.0], [101.024002, 134.0], [112.9841, 66.0], [113.024597, 81.0], [121.030197, 112.0], [122.037201, 999.0], [123.044403, 170.0], [133.014297, 42.0], [150.041397, 60.0], [161.0448, 84.0], [164.070694, 47.0], [165.054001, 105.0], [169.015594, 45.0], [192.103699, 123.0], [194.107895, 62.0], [283.090515, 56.0], [285.100006, 122.0], [328.1763, 56.0], [329.087097, 66.0], [329.186493, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 187.0843 Da; putative annotation: N/A; putative formula: C8H13NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_1_HILICneg:scan:10536", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352096", "EXTRACTSCAN": "30557", "SCANS": "30557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9435000000-718d6043606a62ed5d71"}, "peaks": [[51.4618, 134.0], [59.014, 713.0], [71.014198, 247.0], [89.024696, 470.0], [92.753403, 150.0], [93.999802, 138.0], [99.289299, 137.0], [101.024399, 302.0], [119.035599, 460.0], [158.545395, 128.0], [179.0569, 191.0], [207.930405, 173.0], [212.936096, 142.0], [226.014603, 146.0], [282.191711, 330.0], [324.206787, 269.0], [366.163788, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 376.1899 Da; putative annotation: N/A; putative formula: C22H24N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352097", "EXTRACTSCAN": "30558", "SCANS": "30558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-8920000000-30ffe41834e92d0937fb"}, "peaks": [[57.033699, 243.0], [59.013, 332.0], [69.033798, 139.0], [70.602402, 133.0], [71.013, 334.0], [72.992203, 562.0], [73.028503, 522.0], [75.007797, 274.0], [78.917702, 136.0], [82.028702, 135.0], [83.049202, 131.0], [85.028198, 216.0], [87.007599, 381.0], [87.044403, 188.0], [95.049004, 172.0], [97.028397, 328.0], [99.007797, 217.0], [99.044197, 241.0], [101.023598, 189.0], [107.0494, 177.0], [109.0289, 222.0], [111.044098, 296.0], [113.023399, 157.0], [115.9198, 130.0], [116.927597, 461.0], [123.044296, 221.0], [125.023598, 235.0], [125.060699, 159.0], [125.872101, 217.0], [127.0392, 156.0], [129.018799, 148.0], [133.065506, 152.0], [135.044296, 168.0], [139.038605, 226.0], [141.054993, 143.0], [145.667404, 137.0], [147.080704, 143.0], [149.060394, 146.0], [151.037796, 152.0], [153.360306, 130.0], [160.841797, 313.0], [162.838806, 138.0], [173.095795, 126.0], [181.086105, 136.0], [193.271194, 125.0], [219.168198, 999.0], [243.629105, 149.0], [393.189911, 132.0], [413.69339, 136.0], [569.204285, 502.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rosmarinic acid (delta mass: 132.0206 Da; putative annotation: N/A; putative formula: C2H5N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352098", "EXTRACTSCAN": "30559", "SCANS": "30559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0900000000-6e11b7b00676c33aca8c"}, "peaks": [[50.9464, 16.0], [61.987099, 25.0], [72.991699, 102.0], [83.820702, 13.0], [90.069397, 15.0], [96.967903, 19.0], [105.367897, 16.0], [109.028, 41.0], [110.117104, 17.0], [116.9272, 71.0], [117.0327, 27.0], [121.0289, 14.0], [123.044098, 31.0], [133.028198, 71.0], [134.035797, 31.0], [135.033096, 23.0], [135.043793, 999.0], [135.054398, 28.0], [136.046799, 34.0], [139.038498, 22.0], [149.0233, 52.0], [151.038193, 29.0], [161.009506, 19.0], [161.023193, 512.0], [165.018204, 15.0], [179.033997, 237.0], [180.994598, 23.0], [191.833801, 13.0], [197.044601, 79.0], [253.050995, 23.0], [267.066101, 28.0], [267.139008, 30.0], [283.026001, 18.0], [293.045898, 37.0], [293.118195, 26.0], [311.055786, 90.0], [408.583893, 17.0], [473.15509, 18.0], [473.951111, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,6-Dihydroxy-4-Methoxytoluene (delta mass: 25.9782 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:25_2_scab_M_SAMPLE_WT_YMS_14_C1_Neg:scan:2070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352099", "EXTRACTSCAN": "30560", "SCANS": "30560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-7fc1e2c3068280eab6b7"}, "peaks": [[71.0121, 16.0], [81.044296, 11.0], [82.039497, 35.0], [83.023598, 32.0], [89.022797, 11.0], [95.023598, 28.0], [96.007797, 11.0], [96.054901, 11.0], [97.0392, 14.0], [106.039803, 14.0], [107.048698, 22.0], [108.055199, 14.0], [109.0392, 55.0], [118.039299, 17.0], [119.048798, 62.0], [120.019798, 38.0], [121.050598, 11.0], [122.034599, 14.0], [123.006897, 10.0], [134.035004, 28.0], [134.986603, 11.0], [135.043793, 137.0], [135.080002, 38.0], [136.050201, 33.0], [137.033997, 18.0], [137.044693, 12.0], [138.030899, 15.0], [149.059097, 43.0], [150.952499, 13.0], [152.045395, 17.0], [153.054398, 30.0], [161.059494, 22.0], [164.0103, 999.0], [179.003799, 18.0], [179.033798, 269.0], [179.069901, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyldopa (delta mass: 114.0828 Da; putative annotation: N/A; putative formula: C10H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0171_3:scan:4729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352100", "EXTRACTSCAN": "30561", "SCANS": "30561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-3920000000-4d6eb10e6a099b442ca7"}, "peaks": [[50.071899, 57.0], [53.157799, 65.0], [60.970001, 62.0], [61.133701, 62.0], [65.710602, 54.0], [74.005699, 269.0], [75.742203, 66.0], [79.173798, 57.0], [86.023499, 128.0], [94.539803, 68.0], [99.837601, 65.0], [105.0737, 106.0], [110.125397, 71.0], [114.478401, 64.0], [120.011299, 193.0], [131.052505, 79.0], [131.081406, 101.0], [133.061203, 62.0], [136.867599, 60.0], [147.028198, 85.0], [148.021698, 64.0], [148.057495, 75.0], [149.063599, 999.0], [151.983505, 218.0], [201.253098, 59.0], [204.032806, 190.0], [206.012497, 134.0], [214.416504, 123.0], [302.719696, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 453.4192 Da; putative annotation: N/A; putative formula: C29H51N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.455000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087861:DOM_Interlab-LCMS_Lab7_A_NEG_MS2_rep1:scan:3094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352101", "EXTRACTSCAN": "30562", "SCANS": "30562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8500009000-e130fe74a59b30f8ebab"}, "peaks": [[57.033199, 24.0], [59.012501, 109.0], [61.0793, 11.0], [71.012398, 236.0], [71.830498, 48.0], [72.991699, 70.0], [75.007301, 64.0], [85.028, 211.0], [87.007401, 85.0], [89.023003, 62.0], [95.012398, 12.0], [97.300301, 24.0], [99.007401, 43.0], [113.023102, 399.0], [117.017998, 15.0], [118.9916, 17.0], [131.034103, 14.0], [132.850601, 11.0], [136.720306, 15.0], [141.127594, 31.0], [157.014893, 13.0], [160.840805, 15.0], [169.121902, 18.0], [175.024704, 29.0], [187.133408, 19.0], [193.035706, 22.0], [212.164795, 16.0], [273.40921, 13.0], [282.279694, 23.0], [345.389099, 12.0], [452.4104, 27.0], [470.42041, 66.0], [610.213623, 17.0], [628.44342, 36.0], [646.45459, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 743.5552 Da; putative annotation: N/A; putative formula: C39H65N15)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "904.601000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4187:NEG-QC-MS2:scan:2554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352102", "EXTRACTSCAN": "30563", "SCANS": "30563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9610010070-94cf4729f9a4e88b41cc"}, "peaks": [[71.012299, 585.0], [72.991501, 35.0], [73.027901, 26.0], [78.957497, 110.0], [83.012199, 90.0], [85.028, 154.0], [87.006897, 39.0], [89.022903, 507.0], [91.921898, 31.0], [91.9272, 115.0], [92.549301, 23.0], [95.012398, 88.0], [95.402496, 34.0], [97.027802, 24.0], [101.022903, 472.0], [102.026604, 25.0], [110.444901, 22.0], [110.975098, 21.0], [112.984398, 41.0], [113.022903, 293.0], [119.033401, 193.0], [131.033493, 54.0], [133.036499, 22.0], [143.033295, 58.0], [161.044998, 47.0], [170.986893, 24.0], [179.055298, 95.0], [221.066696, 45.0], [254.248398, 32.0], [280.265106, 166.0], [534.486572, 218.0], [636.431274, 33.0], [696.539795, 31.0], [724.547791, 28.0], [858.594116, 999.0], [859.596924, 540.0], [860.597229, 46.0], [904.604797, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 690.5876 Da; putative annotation: N/A; putative formula: C37H78N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.644000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352103", "EXTRACTSCAN": "30564", "SCANS": "30564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6900000000-ed2da8b876c96edf4f9d"}, "peaks": [[83.012901, 49.0], [85.028503, 92.0], [87.007797, 84.0], [89.017097, 64.0], [89.023399, 999.0], [90.026901, 59.0], [95.012604, 62.0], [101.017197, 25.0], [101.023499, 910.0], [102.026703, 49.0], [107.605698, 38.0], [113.023399, 417.0], [116.327599, 35.0], [119.034103, 246.0], [131.0336, 64.0], [143.033997, 95.0], [161.044907, 109.0], [161.398804, 34.0], [179.055099, 48.0], [262.249115, 35.0], [305.025787, 139.0], [305.068512, 73.0], [404.386414, 46.0], [431.108612, 42.0], [636.576477, 39.0], [661.629272, 171.0], [711.89032, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 414.0954 Da; putative annotation: N/A; putative formula: C24H19N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097050_n:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352104", "EXTRACTSCAN": "30565", "SCANS": "30565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-3290000000-fc49482d67801193354f"}, "peaks": [[59.012402, 407.0], [71.012299, 44.0], [73.028, 78.0], [85.028, 22.0], [87.007301, 17.0], [87.043602, 11.0], [89.022903, 56.0], [99.043701, 38.0], [101.023003, 123.0], [103.038597, 59.0], [115.038696, 49.0], [119.033501, 23.0], [131.0336, 42.0], [135.044006, 11.0], [143.033707, 74.0], [145.049393, 19.0], [151.002502, 40.0], [163.060104, 63.0], [165.127396, 49.0], [189.127701, 14.0], [205.070999, 93.0], [207.138397, 138.0], [209.117599, 290.0], [225.149094, 110.0], [251.128601, 65.0], [269.139496, 999.0], [287.056213, 35.0], [373.129303, 11.0], [433.151093, 10.0], [595.261475, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 61.0424 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:6783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352105", "EXTRACTSCAN": "30566", "SCANS": "30566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-6609300000-79230f51091217b27f5b"}, "peaks": [[71.012299, 249.0], [80.092903, 150.0], [85.028297, 271.0], [87.619698, 207.0], [104.287697, 168.0], [106.858597, 172.0], [132.982605, 167.0], [165.522995, 163.0], [194.498199, 164.0], [317.213196, 999.0], [338.024109, 183.0], [414.184814, 186.0], [493.222595, 225.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 240.1597 Da; putative annotation: N/A; putative formula: C11H20N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352106", "EXTRACTSCAN": "30567", "SCANS": "30567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9730000000-21579c3222f1d39002c7"}, "peaks": [[59.011902, 77.0], [59.012299, 121.0], [59.012798, 118.0], [72.9907, 191.0], [72.991203, 325.0], [72.991798, 404.0], [72.992401, 300.0], [72.992996, 168.0], [85.025597, 93.0], [85.026398, 332.0], [85.0271, 662.0], [85.027901, 999.0], [85.028603, 950.0], [85.029404, 598.0], [85.030098, 274.0], [111.005798, 98.0], [111.006897, 162.0], [111.008102, 184.0], [111.009201, 126.0], [128.032394, 93.0], [128.033707, 131.0], [128.035095, 111.0], [129.015198, 209.0], [129.016602, 380.0], [129.018005, 530.0], [129.019394, 450.0], [129.020798, 271.0], [129.022202, 105.0], [147.026596, 120.0], [147.028198, 172.0], [147.029907, 148.0], [147.031601, 90.0], [161.070999, 86.0], [173.008102, 89.0], [191.017502, 102.0], [191.020004, 115.0], [191.022507, 78.0], [197.040695, 116.0], [197.043396, 180.0], [197.046005, 175.0], [197.048599, 111.0], [215.094604, 102.0], [215.097595, 280.0], [215.100601, 472.0], [215.103607, 572.0], [215.106598, 418.0], [215.109604, 234.0], [396.138214, 76.0], [413.165985, 103.0], [413.174011, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 288.2095 Da; putative annotation: N/A; putative formula: C19H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352107", "EXTRACTSCAN": "30568", "SCANS": "30568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-4139500000-f81c952c34b2f01c4c28"}, "peaks": [[71.013901, 337.0], [72.533501, 11.0], [73.029701, 265.0], [75.009003, 16.0], [81.035004, 17.0], [85.029999, 178.0], [92.9963, 20.0], [94.995697, 15.0], [97.030403, 76.0], [112.987099, 15.0], [113.025703, 15.0], [115.040604, 17.0], [118.633904, 15.0], [125.025002, 137.0], [143.034897, 183.0], [148.053894, 16.0], [178.990707, 15.0], [185.020798, 17.0], [216.989304, 17.0], [228.990005, 25.0], [244.983704, 21.0], [266.986603, 29.0], [275.202698, 52.0], [277.217499, 469.0], [289.216888, 83.0], [291.235291, 21.0], [305.213287, 56.0], [313.250885, 18.0], [317.212799, 24.0], [325.216003, 26.0], [329.212708, 181.0], [331.228699, 21.0], [335.223907, 15.0], [336.234589, 16.0], [340.998688, 17.0], [343.228302, 132.0], [345.245697, 19.0], [347.222992, 901.0], [349.23999, 168.0], [357.244995, 20.0], [361.239105, 116.0], [367.228088, 26.0], [373.239014, 19.0], [375.255615, 73.0], [385.238708, 200.0], [391.24881, 15.0], [396.64209, 15.0], [403.249207, 349.0], [421.260406, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Sialylgalactose (delta mass: 162.0535 Da; putative annotation: N/A; putative formula: C7H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "632.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:010_QC:scan:1661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352108", "EXTRACTSCAN": "30569", "SCANS": "30569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-9281112000-b7b19a700de8fce33586"}, "peaks": [[62.773998, 91.0], [66.425697, 74.0], [78.1035, 87.0], [86.315498, 91.0], [87.008797, 917.0], [97.848099, 80.0], [124.581497, 80.0], [128.307907, 89.0], [139.636993, 81.0], [170.045807, 125.0], [211.314301, 165.0], [211.325607, 145.0], [290.087891, 999.0], [306.120087, 113.0], [341.893005, 86.0], [345.411499, 92.0], [415.1539, 92.0], [470.154114, 125.0], [572.185181, 238.0], [632.204224, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 71.036 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:3198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352109", "EXTRACTSCAN": "30570", "SCANS": "30570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9300000000-07b78dfde8da0bb402ab"}, "peaks": [[55.02, 21.0], [57.034401, 85.0], [58.028999, 14.0], [58.997002, 14.0], [59.014099, 22.0], [68.049698, 31.0], [69.033699, 54.0], [70.030701, 156.0], [71.015297, 236.0], [74.025299, 104.0], [78.033798, 198.0], [79.0186, 25.0], [82.027199, 34.0], [85.028999, 893.0], [86.023102, 52.0], [87.046303, 70.0], [88.039101, 18.0], [96.044701, 999.0], [97.028297, 74.0], [97.036201, 55.0], [99.011803, 139.0], [99.043602, 19.0], [108.045998, 58.0], [124.040703, 21.0], [128.034805, 158.0], [129.022293, 191.0], [139.042603, 44.0], [141.016602, 44.0], [142.015198, 267.0], [158.042206, 340.0], [202.070404, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 150.9911 Da; putative annotation: N/A; putative formula: C7H5NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002959:NEG_EV3_3:scan:496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352110", "EXTRACTSCAN": "30571", "SCANS": "30571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6229000000-14ddff793ca753ee298f"}, "peaks": [[51.9921, 39.0], [59.201199, 40.0], [59.6908, 33.0], [70.332703, 165.0], [76.390503, 41.0], [77.210098, 42.0], [78.957397, 752.0], [83.9403, 37.0], [86.777, 47.0], [90.425102, 33.0], [96.9683, 492.0], [99.248497, 40.0], [117.918198, 41.0], [121.039497, 38.0], [133.013397, 45.0], [138.979095, 73.0], [156.065903, 172.0], [158.924698, 63.0], [160.962296, 69.0], [190.971497, 77.0], [196.028595, 40.0], [196.801407, 36.0], [200.056702, 186.0], [211.002899, 180.0], [217.081406, 45.0], [263.667603, 45.0], [279.037201, 52.0], [280.025787, 85.0], [282.036591, 136.0], [301.0224, 59.0], [302.00531, 452.0], [322.046295, 785.0], [323.029114, 999.0], [345.012299, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole-3-acetic acid CollisionEnergy:205060 (delta mass: 102.0687 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:48_b3t4_Pbt:scan:2754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352111", "EXTRACTSCAN": "30572", "SCANS": "30572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-3790000000-825506f35dfaa298864e"}, "peaks": [[65.045898, 93.0], [66.482201, 89.0], [71.7127, 104.0], [79.4589, 100.0], [92.733902, 85.0], [97.856003, 87.0], [101.060097, 108.0], [128.070999, 853.0], [169.7332, 102.0], [231.487198, 106.0], [232.134201, 999.0], [249.012695, 86.0], [266.075897, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 26.9926 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0234_1:scan:1150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352112", "EXTRACTSCAN": "30573", "SCANS": "30573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-7910000000-cc99723dccfceb7a9af6"}, "peaks": [[57.604099, 56.0], [59.012699, 307.0], [61.987099, 78.0], [68.996902, 84.0], [71.012703, 674.0], [72.888496, 63.0], [72.991898, 457.0], [73.028397, 93.0], [75.0075, 348.0], [79.193901, 55.0], [83.012703, 143.0], [84.291901, 63.0], [85.028297, 83.0], [87.0075, 246.0], [89.0233, 65.0], [89.135696, 60.0], [89.328003, 55.0], [92.296501, 64.0], [99.0075, 386.0], [99.924797, 93.0], [101.0233, 62.0], [111.007698, 141.0], [112.987, 63.0], [115.002502, 999.0], [115.919296, 90.0], [116.0495, 81.0], [117.018097, 163.0], [120.989799, 79.0], [124.986702, 99.0], [126.000702, 72.0], [126.054901, 215.0], [127.002602, 183.0], [129.018005, 210.0], [129.054794, 73.0], [142.314606, 59.0], [142.997696, 326.0], [145.013107, 182.0], [154.997498, 135.0], [158.060303, 147.0], [159.988205, 101.0], [171.541794, 68.0], [172.838104, 63.0], [173.007904, 93.0], [175.023895, 168.0], [177.033295, 63.0], [186.055298, 87.0], [203.081604, 62.0], [204.033203, 278.0], [204.066101, 237.0], [204.084793, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ciclopirox .beta.-D-glucuronide (delta mass: 78.0119 Da; putative annotation: N/A; putative formula: C5H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_44_Top10_NEG:scan:3183", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352113", "EXTRACTSCAN": "30574", "SCANS": "30574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6920200000-cb562b7e99f38f4fcea0"}, "peaks": [[71.012398, 108.0], [71.013, 201.0], [71.013496, 283.0], [71.014099, 241.0], [71.014702, 143.0], [75.007698, 65.0], [75.008301, 92.0], [75.008904, 93.0], [75.009499, 67.0], [85.027397, 63.0], [85.028099, 171.0], [85.0289, 291.0], [85.029602, 387.0], [85.030403, 319.0], [85.031097, 186.0], [85.031898, 62.0], [95.012299, 63.0], [95.013199, 93.0], [95.014, 99.0], [95.0149, 75.0], [99.008301, 89.0], [99.0093, 95.0], [99.010201, 70.0], [113.020897, 91.0], [113.022003, 349.0], [113.023102, 681.0], [113.0243, 999.0], [113.025398, 897.0], [113.026604, 553.0], [113.027702, 232.0], [113.028801, 66.0], [117.018799, 62.0], [175.020203, 123.0], [175.0224, 231.0], [175.024597, 316.0], [175.026794, 250.0], [175.029007, 144.0], [284.116486, 83.0], [284.121094, 211.0], [284.12561, 348.0], [284.130096, 406.0], [284.134705, 294.0], [284.139191, 164.0], [321.92981, 62.0], [460.138092, 67.0], [460.147491, 167.0], [460.156799, 278.0], [460.166199, 334.0], [460.175598, 242.0], [460.184906, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 144.9896 Da; putative annotation: N/A; putative formula: C2H3N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_45_st2a_FR_3h_5ul_ddms2:scan:3117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352114", "EXTRACTSCAN": "30575", "SCANS": "30575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g0-3910000000-6d07f3035919298a2e99"}, "peaks": [[54.067699, 49.0], [59.012699, 198.0], [64.0886, 58.0], [65.594902, 57.0], [67.202698, 54.0], [68.892403, 61.0], [70.399399, 56.0], [71.012604, 230.0], [71.288597, 59.0], [71.297897, 51.0], [80.590599, 52.0], [91.0214, 55.0], [92.778999, 58.0], [93.033203, 64.0], [93.609001, 56.0], [97.807198, 65.0], [101.610497, 61.0], [101.7183, 56.0], [107.049004, 274.0], [117.201599, 58.0], [117.582603, 51.0], [119.033798, 80.0], [123.0439, 69.0], [129.891602, 56.0], [134.036102, 445.0], [135.0439, 635.0], [146.960007, 73.0], [160.0392, 78.0], [163.038803, 999.0], [165.045898, 64.0], [194.0784, 76.0], [207.0289, 206.0], [217.004196, 135.0], [217.011398, 93.0], [263.074585, 72.0], [266.500092, 60.0], [303.472687, 115.0], [309.058105, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 430.1632 Da; putative annotation: N/A; putative formula: C26H27N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C7:scan:901", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352115", "EXTRACTSCAN": "30576", "SCANS": "30576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1009-5900000000-be7414447d8e06ded7c9"}, "peaks": [[53.741199, 131.0], [59.013302, 772.0], [71.013496, 391.0], [75.444504, 155.0], [76.474899, 154.0], [89.0242, 999.0], [101.024597, 466.0], [110.946899, 158.0], [113.024902, 358.0], [118.9245, 172.0], [119.035599, 342.0], [131.035706, 188.0], [152.012497, 278.0], [153.056396, 219.0], [154.028305, 759.0], [167.766296, 164.0], [169.050598, 962.0], [217.281998, 172.0], [358.238708, 184.0], [579.211426, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 228.1089 Da; putative annotation: N/A; putative formula: C14H16N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352116", "EXTRACTSCAN": "30577", "SCANS": "30577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9734200000-b7aec414e5c4e87570b2"}, "peaks": [[51.104698, 93.0], [68.1745, 98.0], [70.394501, 87.0], [75.0075, 134.0], [78.958, 787.0], [95.335197, 84.0], [96.959099, 786.0], [96.968597, 999.0], [100.412598, 91.0], [101.023399, 124.0], [107.885498, 115.0], [111.007797, 294.0], [113.023499, 178.0], [128.034302, 236.0], [129.018707, 157.0], [152.995193, 145.0], [162.0392, 95.0], [166.918701, 87.0], [171.005096, 793.0], [173.044495, 98.0], [221.024002, 90.0], [221.065704, 134.0], [241.014694, 137.0], [259.02179, 123.0], [295.604401, 101.0], [297.081909, 509.0], [315.048798, 353.0], [333.059692, 741.0], [349.950989, 90.0], [370.890594, 142.0], [388.906097, 114.0], [469.127014, 107.0], [487.062805, 402.0], [487.134613, 478.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 148.0893 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C1:scan:789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352117", "EXTRACTSCAN": "30578", "SCANS": "30578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-7951000000-36c1758a098e9d011d00"}, "peaks": [[57.033798, 120.0], [59.013199, 501.0], [71.013298, 194.0], [73.028999, 142.0], [77.278297, 50.0], [83.049698, 71.0], [85.028999, 245.0], [85.033401, 54.0], [87.008598, 54.0], [87.044701, 148.0], [89.023697, 90.0], [97.029404, 90.0], [97.065399, 68.0], [99.008797, 148.0], [99.044998, 207.0], [101.0243, 80.0], [101.060699, 69.0], [107.676201, 52.0], [109.0662, 65.0], [111.045403, 69.0], [111.081497, 65.0], [113.024696, 73.0], [113.061096, 71.0], [115.0401, 122.0], [121.029404, 66.0], [125.060699, 158.0], [125.097603, 85.0], [127.076302, 69.0], [139.076096, 69.0], [141.055893, 86.0], [145.050995, 68.0], [151.077194, 59.0], [153.055496, 104.0], [157.087708, 70.0], [165.093002, 60.0], [171.103104, 82.0], [173.082001, 126.0], [182.022598, 70.0], [187.098099, 258.0], [196.038193, 66.0], [197.045898, 588.0], [211.061905, 184.0], [224.0336, 181.0], [237.116699, 55.0], [239.033295, 50.0], [239.056198, 999.0], [299.077911, 197.0], [353.759308, 70.0], [359.170593, 134.0], [359.21109, 271.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 640.4914 Da; putative annotation: N/A; putative formula: C37H68O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:13690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352118", "EXTRACTSCAN": "30579", "SCANS": "30579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9670000000-110c3c53e18321423f35"}, "peaks": [[51.4189, 46.0], [53.205898, 60.0], [53.7645, 54.0], [57.033699, 95.0], [59.013, 158.0], [59.993999, 49.0], [71.0131, 156.0], [71.182899, 58.0], [72.682701, 54.0], [72.875, 55.0], [75.008102, 179.0], [85.0289, 379.0], [85.175499, 57.0], [87.008202, 83.0], [89.023804, 103.0], [91.911903, 64.0], [91.914497, 144.0], [92.802399, 57.0], [94.629303, 62.0], [96.114601, 56.0], [99.0084, 142.0], [106.239799, 63.0], [107.163399, 64.0], [113.0243, 449.0], [115.920601, 269.0], [121.640404, 67.0], [130.944, 265.0], [131.944, 81.0], [171.102707, 133.0], [175.0242, 71.0], [186.307297, 73.0], [193.034805, 71.0], [208.136505, 70.0], [225.799606, 70.0], [246.509705, 71.0], [249.434906, 63.0], [255.232803, 999.0], [256.236511, 152.0], [273.17099, 194.0], [277.217102, 146.0], [316.038391, 74.0], [464.225403, 78.0], [553.004272, 88.0], [573.589783, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 680.6779 Da; putative annotation: N/A; putative formula: C43H88N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.734000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:925_SFG-GM_n:scan:6580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352119", "EXTRACTSCAN": "30580", "SCANS": "30580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-5911002000-476d6ce7ac720f445851"}, "peaks": [[78.957901, 43.0], [83.012802, 29.0], [85.028603, 60.0], [87.007698, 35.0], [89.017097, 24.0], [89.023499, 999.0], [90.026703, 65.0], [90.611298, 17.0], [95.012604, 41.0], [97.172401, 16.0], [101.023399, 807.0], [102.026604, 85.0], [104.806, 16.0], [113.023598, 373.0], [114.026802, 49.0], [119.033897, 277.0], [120.036903, 26.0], [128.741699, 17.0], [131.033997, 53.0], [143.033493, 81.0], [149.044403, 31.0], [161.0448, 52.0], [168.042297, 139.0], [175.007599, 17.0], [179.055099, 78.0], [215.792206, 25.0], [215.814102, 34.0], [239.238998, 46.0], [280.263794, 123.0], [281.268585, 71.0], [305.053894, 23.0], [308.25769, 43.0], [323.330902, 64.0], [324.335114, 69.0], [369.336914, 73.0], [394.368896, 59.0], [395.369812, 65.0], [433.831604, 18.0], [439.393585, 21.0], [615.592773, 24.0], [632.599182, 84.0], [633.601624, 473.0], [651.608582, 97.0], [799.674683, 130.0], [813.653015, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 414.1374 Da; putative annotation: N/A; putative formula: C15H26O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200506_neg_1:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352120", "EXTRACTSCAN": "30581", "SCANS": "30581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-2900000000-d1ca84a2c3e27a096039"}, "peaks": [[75.007301, 55.0], [77.338203, 27.0], [83.012299, 100.0], [85.027802, 352.0], [87.007301, 64.0], [88.039101, 40.0], [95.011902, 150.0], [96.958298, 127.0], [99.007202, 249.0], [101.022797, 26.0], [103.001999, 35.0], [111.007202, 493.0], [113.022903, 999.0], [115.038696, 90.0], [125.033096, 36.0], [126.018898, 35.0], [127.0494, 127.0], [128.033905, 95.0], [129.017807, 90.0], [130.059998, 29.0], [130.085098, 28.0], [131.356598, 22.0], [135.053894, 26.0], [139.002304, 728.0], [143.033798, 111.0], [150.040207, 28.0], [156.996994, 28.0], [157.012802, 62.0], [163.059799, 69.0], [171.028595, 868.0], [175.023804, 133.0], [184.072098, 37.0], [198.088303, 27.0], [217.106598, 28.0], [229.154602, 84.0], [321.082489, 255.0], [420.147888, 32.0], [493.117493, 42.0], [511.12381, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 27.9942 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "218.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-SA3-CC:scan:5682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352121", "EXTRACTSCAN": "30582", "SCANS": "30582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-0900000000-e19298094d860a596135"}, "peaks": [[50.328098, 18.0], [52.223801, 16.0], [53.035599, 17.0], [53.495499, 17.0], [55.706699, 20.0], [57.116501, 20.0], [92.1119, 25.0], [128.048996, 264.0], [131.036697, 30.0], [132.044098, 135.0], [144.044296, 581.0], [145.2733, 21.0], [146.050903, 18.0], [146.059906, 999.0], [172.038803, 53.0], [174.055099, 432.0], [187.464294, 22.0], [210.352402, 24.0], [218.045593, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 44.0626 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_C7:scan:835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352122", "EXTRACTSCAN": "30583", "SCANS": "30583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qa-4920000000-f201623ad1ec6a35f78a"}, "peaks": [[51.7113, 98.0], [55.583, 82.0], [57.033901, 239.0], [59.013, 154.0], [61.064301, 87.0], [81.034103, 179.0], [81.045502, 567.0], [83.013496, 877.0], [83.049797, 243.0], [99.044998, 707.0], [103.786201, 95.0], [115.076202, 104.0], [123.081703, 898.0], [127.076599, 183.0], [129.092804, 117.0], [139.113098, 516.0], [141.055801, 339.0], [149.061096, 262.0], [149.097397, 333.0], [151.003998, 283.0], [166.026901, 246.0], [167.071198, 297.0], [167.108093, 852.0], [181.014496, 108.0], [181.0513, 566.0], [193.087494, 178.0], [196.037796, 999.0], [196.074097, 341.0], [211.062393, 419.0], [211.097397, 982.0], [211.146194, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 632.4715 Da; putative annotation: N/A; putative formula: C34H69N2O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.528000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:625_SFG-WM_n:scan:7111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352123", "EXTRACTSCAN": "30584", "SCANS": "30584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-a4a816811c3f478c8320"}, "peaks": [[78.958199, 13.0], [83.012901, 55.0], [85.028702, 105.0], [86.031502, 13.0], [87.007698, 45.0], [89.016899, 22.0], [89.023499, 999.0], [89.0289, 15.0], [89.0299, 24.0], [89.0327, 19.0], [90.026703, 61.0], [95.013, 65.0], [101.023399, 932.0], [101.0299, 17.0], [102.026703, 85.0], [111.569099, 12.0], [113.023499, 418.0], [114.026901, 69.0], [119.033897, 236.0], [120.0373, 24.0], [131.033905, 45.0], [143.034103, 77.0], [149.044998, 31.0], [152.9944, 31.0], [161.044998, 91.0], [168.042404, 17.0], [179.054901, 34.0], [187.301804, 11.0], [208.547806, 12.0], [238.225098, 15.0], [264.240112, 13.0], [269.045013, 14.0], [283.262207, 22.0], [284.268585, 14.0], [305.05011, 42.0], [309.890991, 11.0], [367.359802, 49.0], [368.360809, 43.0], [392.390106, 59.0], [393.392792, 66.0], [399.360992, 15.0], [408.378693, 17.0], [409.3909, 13.0], [465.131592, 16.0], [506.194397, 12.0], [619.61908, 18.0], [649.629883, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 118.0264 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352124", "EXTRACTSCAN": "30585", "SCANS": "30585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1402900000-b99a14b602bd4fbc8761"}, "peaks": [[71.012497, 46.0], [74.023003, 62.0], [74.023598, 65.0], [89.0215, 73.0], [89.022301, 123.0], [89.023102, 150.0], [89.023903, 110.0], [89.024696, 61.0], [101.021103, 57.0], [101.022102, 99.0], [101.023003, 131.0], [101.024002, 104.0], [101.025002, 61.0], [117.015503, 45.0], [117.016701, 80.0], [117.017899, 110.0], [117.019096, 91.0], [117.020302, 53.0], [117.028702, 62.0], [117.0299, 61.0], [119.032097, 60.0], [119.033302, 92.0], [119.0345, 89.0], [119.035797, 56.0], [161.042099, 63.0], [161.044098, 91.0], [161.046005, 82.0], [161.048004, 51.0], [179.052597, 51.0], [179.054794, 71.0], [179.057098, 60.0], [204.084793, 68.0], [204.087601, 77.0], [204.090302, 54.0], [219.050598, 47.0], [221.066605, 55.0], [399.093414, 73.0], [399.101013, 175.0], [399.10849, 287.0], [399.116089, 323.0], [399.123688, 223.0], [399.131195, 118.0], [459.098785, 45.0], [459.108093, 163.0], [459.117401, 468.0], [459.126801, 793.0], [459.136108, 999.0], [459.145386, 755.0], [459.154785, 434.0], [459.164093, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 136.1852 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_12b_NEG:scan:3210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352125", "EXTRACTSCAN": "30586", "SCANS": "30586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-9311000000-6aee046aa21833b7d6d9"}, "peaks": [[57.0336, 86.0], [59.012699, 133.0], [69.033302, 52.0], [71.012802, 195.0], [71.049202, 59.0], [72.991898, 35.0], [73.028297, 213.0], [78.917801, 46.0], [78.958, 281.0], [79.956299, 91.0], [80.915703, 56.0], [80.964104, 882.0], [81.0336, 46.0], [83.049301, 148.0], [85.028503, 70.0], [87.0075, 33.0], [90.984802, 86.0], [95.049004, 44.0], [96.959, 999.0], [96.966904, 37.0], [96.968803, 54.0], [97.028503, 143.0], [97.064598, 33.0], [99.043999, 97.0], [109.064598, 47.0], [110.974503, 40.0], [111.044197, 53.0], [115.039001, 37.0], [127.038803, 44.0], [129.054504, 59.0], [135.116898, 385.0], [137.096207, 45.0], [139.075195, 118.0], [141.054901, 41.0], [161.096893, 37.0], [167.011307, 92.0], [189.128204, 36.0], [191.143295, 44.0], [199.097, 523.0], [218.036301, 104.0], [218.0634, 148.0], [227.108597, 125.0], [241.002502, 125.0], [243.103195, 60.0], [259.083313, 39.0], [281.069489, 50.0], [303.162292, 60.0], [319.19101, 64.0], [351.179504, 32.0], [395.175812, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 112.0413 Da; putative annotation: N/A; putative formula: C8H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352126", "EXTRACTSCAN": "30587", "SCANS": "30587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-4986000000-1ca99a6a623da317007d"}, "peaks": [[57.033501, 145.0], [59.012798, 98.0], [71.012703, 46.0], [71.049103, 55.0], [73.028603, 83.0], [75.007599, 29.0], [83.0494, 78.0], [85.028297, 60.0], [85.064903, 142.0], [87.044098, 46.0], [95.049202, 74.0], [97.064598, 44.0], [99.043999, 64.0], [101.023102, 54.0], [101.059799, 222.0], [109.064796, 43.0], [111.044098, 88.0], [111.080597, 130.0], [113.059402, 55.0], [121.064697, 60.0], [123.080597, 364.0], [125.095703, 29.0], [127.039101, 288.0], [129.054596, 53.0], [135.117096, 174.0], [137.095993, 37.0], [139.075607, 145.0], [145.050095, 130.0], [151.112, 41.0], [157.085907, 36.0], [193.121704, 32.0], [201.164093, 61.0], [219.175507, 79.0], [237.149597, 34.0], [237.185196, 27.0], [242.985397, 42.0], [245.154999, 30.0], [263.165588, 249.0], [264.168396, 46.0], [279.159698, 39.0], [281.175903, 999.0], [282.179688, 201.0], [283.061493, 28.0], [283.134094, 51.0], [307.155792, 278.0], [308.158386, 62.0], [309.207214, 33.0], [325.101196, 101.0], [325.16571, 887.0], [325.200989, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [1,1'-Biphenyl]-2-ylacetic acid (delta mass: 244.9979 Da; putative annotation: N/A; putative formula: C12H7NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-2-2_NEG:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352127", "EXTRACTSCAN": "30588", "SCANS": "30588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0672900000-b1e3efb4250b425b0d6f"}, "peaks": [[71.014198, 65.0], [103.9207, 43.0], [122.0382, 86.0], [123.045197, 134.0], [125.873901, 62.0], [141.936707, 135.0], [142.944397, 79.0], [143.952301, 64.0], [156.960297, 48.0], [158.939407, 139.0], [159.947601, 80.0], [172.955307, 44.0], [175.941895, 202.0], [179.989304, 82.0], [184.955795, 115.0], [185.963196, 108.0], [186.935104, 64.0], [195.103806, 100.0], [195.983994, 102.0], [211.978195, 57.0], [213.957596, 241.0], [216.9814, 159.0], [229.953705, 65.0], [235.978302, 277.0], [249.999496, 42.0], [250.031601, 66.0], [252.048401, 53.0], [259.962311, 72.0], [260.970703, 104.0], [261.995087, 78.0], [263.973999, 203.0], [264.981598, 62.0], [265.990814, 44.0], [266.026398, 45.0], [267.033203, 186.0], [268.041992, 75.0], [295.02951, 77.0], [308.03479, 151.0], [309.044312, 100.0], [320.0354, 43.0], [336.03009, 58.0], [337.038513, 103.0], [338.011688, 75.0], [350.046387, 61.0], [380.057709, 59.0], [410.068298, 999.0], [411.076508, 367.0], [412.084198, 446.0], [456.0755, 332.0], [456.281494, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 232.0784 Da; putative annotation: N/A; putative formula: C11H12N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.mo._1-F,2_01_16839:scan:870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352128", "EXTRACTSCAN": "30589", "SCANS": "30589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0090000000-77ab3eb155019915b02e"}, "peaks": [[158.039001, 21.0], [202.028595, 999.0], [203.036499, 31.0], [211.079102, 29.0], [213.056305, 61.0], [229.051498, 22.0], [241.053406, 24.0], [300.100403, 75.0], [301.102112, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 294.2917 Da; putative annotation: N/A; putative formula: C20H38O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "676.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096893_n:scan:2323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352129", "EXTRACTSCAN": "30590", "SCANS": "30590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kd0-9712001000-2583dc8bc17122090a1d"}, "peaks": [[52.405499, 88.0], [53.886002, 99.0], [57.345001, 97.0], [59.012402, 743.0], [61.442101, 111.0], [68.073601, 115.0], [71.012299, 350.0], [71.411697, 115.0], [78.714203, 113.0], [89.022903, 999.0], [89.333298, 123.0], [91.906097, 114.0], [98.022697, 135.0], [101.022697, 650.0], [113.023003, 376.0], [115.038803, 129.0], [119.033501, 474.0], [123.996597, 115.0], [125.095802, 417.0], [137.049301, 140.0], [187.096603, 251.0], [241.217896, 202.0], [281.285706, 353.0], [308.025909, 131.0], [311.295105, 122.0], [382.332611, 695.0], [439.395294, 133.0], [493.842499, 125.0], [663.804382, 155.0], [676.432922, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 256.0352 Da; putative annotation: N/A; putative formula: C7H13O8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_C18neg:scan:4060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352130", "EXTRACTSCAN": "30591", "SCANS": "30591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9670300000-f69e68a2012e2c03cdbb"}, "peaks": [[51.4991, 72.0], [52.594601, 71.0], [59.012501, 317.0], [71.012497, 603.0], [73.027901, 81.0], [74.239502, 79.0], [75.007401, 99.0], [85.028198, 499.0], [87.007301, 303.0], [95.012802, 94.0], [98.115196, 89.0], [99.007301, 113.0], [113.023102, 570.0], [115.002296, 126.0], [159.029495, 140.0], [165.3797, 76.0], [175.039398, 275.0], [176.046997, 118.0], [179.047806, 95.0], [189.054199, 120.0], [190.064301, 96.0], [229.010803, 92.0], [230.020905, 148.0], [242.019699, 339.0], [250.1064, 91.0], [257.043396, 999.0], [257.083313, 119.0], [274.011292, 229.0], [399.938599, 96.0], [433.074799, 871.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Centrolobol (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:33_DHA_ester_V70_NMBHA_F2_phosphite:scan:3448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352131", "EXTRACTSCAN": "30592", "SCANS": "30592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-4920000000-321cb5bfc147b3f658b3"}, "peaks": [[57.0345, 71.0], [65.039597, 136.0], [69.032501, 49.0], [69.0345, 957.0], [71.050102, 62.0], [81.0345, 54.0], [91.055298, 92.0], [93.031502, 45.0], [93.0345, 762.0], [93.0709, 103.0], [95.050201, 410.0], [105.071198, 49.0], [106.042397, 79.0], [107.050201, 143.0], [109.065903, 91.0], [115.040001, 52.0], [117.0709, 62.0], [119.050201, 432.0], [119.086304, 38.0], [120.057899, 46.0], [121.065903, 190.0], [121.102097, 165.0], [123.0811, 46.0], [132.057999, 90.0], [133.065903, 108.0], [135.081497, 860.0], [135.117798, 117.0], [145.065796, 242.0], [145.102203, 46.0], [146.073593, 42.0], [147.081497, 580.0], [147.117996, 68.0], [149.097198, 44.0], [149.133499, 424.0], [160.089401, 174.0], [161.097305, 94.0], [161.133606, 95.0], [163.076599, 64.0], [164.084503, 56.0], [165.055603, 57.0], [173.476196, 80.0], [175.112701, 55.0], [186.105301, 41.0], [187.1129, 40.0], [187.149094, 170.0], [213.164795, 307.0], [239.180496, 56.0], [269.19101, 257.0], [295.206604, 999.0], [313.217285, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 296.0888 Da; putative annotation: (4-(.beta.-D-Glucopyranosyloxy)phenyl)acetic acid; putative formula: C14H16O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352132", "EXTRACTSCAN": "30593", "SCANS": "30593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2941000000-03fc24b5733de308fa33"}, "peaks": [[59.012402, 134.0], [61.9869, 36.0], [71.012398, 176.0], [72.991501, 21.0], [73.027901, 50.0], [83.011902, 19.0], [85.028099, 78.0], [87.007103, 37.0], [89.023003, 202.0], [91.798302, 26.0], [93.033096, 27.0], [97.028, 24.0], [99.007301, 24.0], [101.023003, 228.0], [109.027901, 29.0], [113.022903, 198.0], [119.033302, 91.0], [123.043602, 46.0], [125.023003, 89.0], [131.033493, 20.0], [133.028, 19.0], [135.0439, 141.0], [137.0233, 129.0], [143.0336, 32.0], [149.023499, 41.0], [150.030899, 49.0], [151.038803, 969.0], [151.051193, 34.0], [152.042206, 24.0], [161.023193, 304.0], [161.044693, 51.0], [167.087402, 18.0], [179.033905, 75.0], [179.055405, 29.0], [193.049393, 72.0], [221.066193, 66.0], [223.060806, 49.0], [253.044403, 39.0], [253.071304, 999.0], [253.098999, 19.0], [254.075104, 69.0], [295.080994, 94.0], [313.092499, 76.0], [355.102386, 237.0], [429.723389, 19.0], [449.675812, 18.0], [457.134796, 38.0], [475.144104, 34.0], [517.15332, 34.0], [637.202026, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 500.3323 Da; putative annotation: N/A; putative formula: C23H44N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "679.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_CSHneg_Sa_13:scan:964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352133", "EXTRACTSCAN": "30594", "SCANS": "30594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-3494100000-b90f0a6330d4b8810102"}, "peaks": [[71.012199, 182.0], [73.027901, 30.0], [85.027702, 29.0], [87.006897, 40.0], [89.022697, 169.0], [97.027802, 33.0], [101.022697, 217.0], [113.022797, 104.0], [119.033401, 65.0], [125.022598, 98.0], [143.033295, 37.0], [161.043793, 50.0], [179.054199, 42.0], [221.066101, 21.0], [235.080307, 119.0], [253.092407, 34.0], [263.076691, 11.0], [281.247101, 999.0], [305.086212, 29.0], [397.084503, 10.0], [397.132812, 605.0], [415.144012, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 342.1204 Da; putative annotation: N/A; putative formula: C15H10N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:6847", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352134", "EXTRACTSCAN": "30595", "SCANS": "30595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fu-0915313000-bd188b6afafe1eb7dc48"}, "peaks": [[73.027802, 162.0], [97.024399, 189.0], [101.024002, 567.0], [115.161598, 162.0], [116.923798, 162.0], [119.033401, 162.0], [119.942902, 162.0], [123.987396, 162.0], [127.976601, 162.0], [143.039703, 378.0], [143.317093, 162.0], [146.960602, 162.0], [161.043503, 999.0], [162.043793, 162.0], [168.988205, 162.0], [171.099396, 162.0], [179.059601, 378.0], [263.078094, 378.0], [271.019592, 162.0], [281.068909, 189.0], [310.989594, 162.0], [323.103088, 162.0], [325.177795, 162.0], [325.994385, 162.0], [333.073792, 162.0], [339.190613, 189.0], [340.208588, 162.0], [340.981506, 162.0], [341.194305, 567.0], [350.964294, 162.0], [383.156586, 162.0], [383.836304, 162.0], [405.016113, 162.0], [424.992493, 162.0], [427.066589, 162.0], [454.896088, 162.0], [465.878204, 162.0], [466.97699, 162.0], [480.955994, 378.0], [484.992706, 162.0], [562.956726, 189.0], [569.058594, 162.0], [570.960999, 162.0], [574.970886, 189.0], [628.830872, 189.0], [628.950684, 567.0], [629.825073, 189.0], [646.843384, 189.0], [682.929626, 189.0], [683.425476, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 50.9805 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_79NEG:scan:3812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352135", "EXTRACTSCAN": "30596", "SCANS": "30596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-bc99a4103c7b118373cc"}, "peaks": [[60.485802, 87.0], [86.530502, 81.0], [91.150299, 76.0], [106.714897, 87.0], [112.378502, 95.0], [116.928802, 283.0], [122.095596, 84.0], [134.061203, 87.0], [134.318497, 81.0], [135.064697, 288.0], [135.843002, 82.0], [148.7341, 78.0], [148.763504, 83.0], [148.774597, 101.0], [148.783997, 130.0], [148.804001, 130.0], [148.815399, 75.0], [173.474792, 101.0], [178.051804, 82.0], [179.055405, 999.0], [191.944107, 72.0], [197.146698, 81.0], [199.661194, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 418.1641 Da; putative annotation: N/A; putative formula: C23H22N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352136", "EXTRACTSCAN": "30597", "SCANS": "30597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-6910000000-7b3a29e91a28ebbf433b"}, "peaks": [[57.033699, 245.0], [57.349602, 128.0], [59.012901, 337.0], [71.013, 349.0], [72.992302, 384.0], [73.028603, 534.0], [75.008003, 233.0], [81.0336, 197.0], [83.013, 152.0], [85.028603, 342.0], [87.007896, 318.0], [87.044197, 155.0], [95.049202, 132.0], [97.028702, 305.0], [99.008102, 140.0], [101.023598, 202.0], [109.065102, 119.0], [111.008102, 150.0], [111.043999, 170.0], [112.984703, 260.0], [113.023598, 300.0], [116.927803, 266.0], [121.867104, 123.0], [123.043999, 275.0], [124.040398, 139.0], [125.060097, 280.0], [127.039101, 196.0], [135.081299, 160.0], [137.059799, 220.0], [139.039001, 286.0], [145.050598, 133.0], [149.9729, 128.0], [151.039597, 140.0], [151.075394, 219.0], [153.055405, 199.0], [157.049698, 164.0], [160.841507, 232.0], [163.075699, 112.0], [167.071304, 166.0], [172.266998, 128.0], [177.053497, 142.0], [177.091797, 136.0], [189.705399, 131.0], [191.108307, 143.0], [195.067505, 182.0], [219.416306, 999.0], [303.153015, 205.0], [503.183289, 155.0], [535.244385, 126.0], [581.231384, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 261.1288 Da; putative annotation: N/A; putative formula: C15H20NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_3RM_BESC-13-Clat-RM_3_Rg70to1050-CE205060-root-S1_Run1020:scan:2868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352137", "EXTRACTSCAN": "30598", "SCANS": "30598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9600700000-1eb958c4afce23f03064"}, "peaks": [[55.018299, 30.0], [59.0131, 272.0], [60.016399, 27.0], [60.726898, 21.0], [61.541199, 20.0], [71.013298, 309.0], [72.0168, 43.0], [72.9925, 50.0], [73.028999, 59.0], [82.299896, 19.0], [83.013397, 51.0], [85.029198, 95.0], [86.032799, 53.0], [87.0084, 34.0], [89.024101, 144.0], [90.027298, 35.0], [92.787003, 22.0], [96.960098, 160.0], [99.008698, 29.0], [101.024498, 212.0], [102.027702, 69.0], [111.008797, 31.0], [113.024696, 58.0], [114.443001, 31.0], [131.035095, 60.0], [134.037598, 120.0], [135.040497, 64.0], [137.024399, 41.0], [149.045807, 62.0], [149.061005, 34.0], [161.045502, 27.0], [178.027206, 51.0], [179.029907, 52.0], [193.050598, 122.0], [194.053894, 92.0], [277.128998, 45.0], [278.133087, 54.0], [293.085114, 26.0], [319.472809, 28.0], [409.173309, 130.0], [410.17511, 999.0], [435.264801, 25.0], [470.083801, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 538.5061 Da; putative annotation: N/A; putative formula: C33H66N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "731.542000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:6738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352138", "EXTRACTSCAN": "30599", "SCANS": "30599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6330000900-8a63890d09c859a6dfae"}, "peaks": [[59.013802, 90.0], [71.013802, 183.0], [72.017403, 35.0], [72.992897, 54.0], [75.008797, 46.0], [81.282898, 55.0], [85.029404, 176.0], [87.008698, 66.0], [89.024597, 50.0], [113.024399, 239.0], [114.027901, 66.0], [115.029198, 38.0], [142.603394, 27.0], [152.996704, 57.0], [253.216904, 204.0], [254.2229, 31.0], [255.227798, 36.0], [267.196991, 100.0], [267.231598, 36.0], [403.956909, 24.0], [555.511719, 74.0], [713.531982, 44.0], [731.542786, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 131.0383 Da; putative annotation: N/A; putative formula: C8H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD1:scan:2374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352139", "EXTRACTSCAN": "30600", "SCANS": "30600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-0890000000-01ce1342526f4336be33"}, "peaks": [[59.012402, 28.0], [61.9869, 19.0], [71.012398, 22.0], [80.963799, 13.0], [87.007401, 13.0], [89.023102, 17.0], [101.023102, 14.0], [113.0233, 47.0], [148.039597, 81.0], [160.039703, 104.0], [160.075806, 19.0], [162.055298, 321.0], [172.076599, 22.0], [174.055405, 89.0], [186.055496, 50.0], [188.035004, 999.0], [188.069794, 11.0], [202.051102, 27.0], [204.066193, 53.0], [206.045807, 920.0], [216.066605, 55.0], [230.046204, 202.0], [248.057098, 654.0], [278.068604, 14.0], [308.080688, 21.0], [368.100006, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 503.3813 Da; putative annotation: N/A; putative formula: C31H55NP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "697.485000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1668", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352140", "EXTRACTSCAN": "30601", "SCANS": "30601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-5908000000-7995af0f34ed80fc8695"}, "peaks": [[57.0336, 11.0], [59.012901, 225.0], [71.013, 149.0], [73.028603, 28.0], [83.013298, 18.0], [85.0289, 119.0], [89.023903, 94.0], [97.029198, 11.0], [98.060898, 14.0], [101.024002, 53.0], [109.029297, 25.0], [140.071503, 41.0], [171.138901, 400.0], [176.092896, 11.0], [184.170502, 379.0], [194.103195, 169.0], [208.171097, 10.0], [226.181, 25.0], [238.181702, 14.0], [270.207397, 60.0], [330.228699, 48.0], [348.239105, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 20.0871 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:084_p2_60min_VM_UR_Claudia_r1_DDA_NEG:scan:713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352141", "EXTRACTSCAN": "30602", "SCANS": "30602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0917000000-cd9fb7c78dc24a8e3937"}, "peaks": [[113.0243, 163.0], [120.236504, 71.0], [127.863503, 54.0], [127.870903, 59.0], [127.897598, 51.0], [127.909698, 56.0], [127.944397, 52.0], [127.959198, 56.0], [127.976799, 45.0], [128.004898, 44.0], [128.019302, 45.0], [129.019501, 89.0], [143.091904, 65.0], [157.014008, 183.0], [168.377808, 38.0], [171.065399, 39.0], [175.024704, 119.0], [190.994904, 69.0], [191.011398, 53.0], [191.024399, 45.0], [191.044998, 58.0], [191.068207, 63.0], [191.082993, 58.0], [191.106293, 51.0], [191.123703, 86.0], [191.168594, 59.0], [191.189407, 45.0], [191.246796, 61.0], [191.267502, 42.0], [191.320099, 58.0], [191.844498, 88.0], [193.035904, 102.0], [199.950104, 51.0], [200.850006, 79.0], [207.873001, 65.0], [239.639694, 63.0], [263.090607, 83.0], [283.852814, 163.0], [307.806305, 41.0], [315.703186, 42.0], [315.738312, 44.0], [315.826599, 37.0], [315.857086, 41.0], [316.035614, 47.0], [327.180389, 214.0], [341.303589, 41.0], [341.361298, 251.0], [343.624786, 56.0], [349.111603, 60.0], [369.191193, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 727.6334 Da; putative annotation: N/A; putative formula: C44H81N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.679000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_f2_4_17_neg:scan:5344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352142", "EXTRACTSCAN": "30603", "SCANS": "30603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9802400000-fa920ee0d365c29db344"}, "peaks": [[68.994598, 21.0], [71.012802, 664.0], [71.019501, 15.0], [72.016197, 19.0], [72.044502, 39.0], [72.992104, 23.0], [73.028397, 29.0], [83.012604, 30.0], [85.028297, 81.0], [87.007698, 21.0], [89.0168, 27.0], [89.023399, 999.0], [89.029701, 28.0], [90.026604, 28.0], [95.012802, 51.0], [99.0075, 16.0], [100.039299, 19.0], [101.015602, 20.0], [101.023399, 572.0], [102.026604, 34.0], [112.984802, 34.0], [113.014099, 17.0], [113.0233, 350.0], [114.026497, 25.0], [119.033897, 496.0], [119.043701, 16.0], [120.037598, 17.0], [131.033905, 42.0], [143.033798, 58.0], [161.044495, 49.0], [179.054993, 112.0], [218.331802, 67.0], [303.298401, 17.0], [337.347412, 265.0], [338.3508, 68.0], [365.342285, 37.0], [367.356689, 19.0], [383.351715, 101.0], [384.355408, 48.0], [408.383698, 30.0], [426.395203, 19.0], [438.394989, 698.0], [439.397095, 187.0], [440.403687, 25.0], [648.764893, 15.0], [662.61438, 22.0], [680.624329, 77.0], [681.619995, 26.0], [842.676514, 79.0], [843.670715, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 139.1386 Da; putative annotation: N/A; putative formula: C9H17N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-2_neg:scan:10343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352143", "EXTRACTSCAN": "30604", "SCANS": "30604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0869000000-9acab1e8de1f7f4c52af"}, "peaks": [[102.054901, 301.0], [123.081299, 60.0], [128.033707, 567.0], [140.057404, 32.0], [141.070602, 129.0], [156.1306, 68.0], [156.144699, 68.0], [166.127701, 140.0], [184.1306, 37.0], [197.1185, 114.0], [199.1409, 115.0], [206.853394, 78.0], [209.131805, 176.0], [210.112198, 763.0], [228.128998, 123.0], [245.129395, 85.0], [251.1689, 129.0], [313.173798, 480.0], [342.098694, 201.0], [342.117004, 100.0], [357.145691, 51.0], [357.170013, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 956.4987 Da; putative annotation: N/A; putative formula: C62H72N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1135.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:5157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352144", "EXTRACTSCAN": "30605", "SCANS": "30605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5610009000-8fd1804ceb18e6a638bd"}, "peaks": [[85.028198, 68.0], [87.645302, 25.0], [89.023102, 226.0], [95.012604, 40.0], [99.006599, 26.0], [101.023102, 281.0], [112.984398, 23.0], [113.023201, 235.0], [119.033699, 92.0], [129.540497, 29.0], [131.033905, 70.0], [134.468704, 23.0], [143.033997, 53.0], [161.044601, 188.0], [179.054703, 115.0], [221.066101, 155.0], [252.252396, 31.0], [261.331787, 27.0], [305.087189, 29.0], [603.390686, 999.0], [604.392273, 358.0], [617.405823, 33.0], [645.400085, 110.0], [646.415283, 35.0], [675.40979, 35.0], [721.148926, 29.0], [765.448181, 71.0], [766.43512, 40.0], [979.920715, 29.0], [1089.548096, 396.0], [1090.549927, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 602.4191 Da; putative annotation: N/A; putative formula: C37H62O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.475000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K4_neg1_BR1:scan:4293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352145", "EXTRACTSCAN": "30606", "SCANS": "30606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7500000900-fa20c410180dbdc22e8c"}, "peaks": [[54.3899, 41.0], [56.170399, 37.0], [59.012299, 60.0], [70.354797, 319.0], [71.012299, 67.0], [75.938202, 40.0], [77.452904, 35.0], [81.6362, 38.0], [81.720703, 48.0], [83.717201, 41.0], [89.023102, 92.0], [93.673897, 38.0], [101.022903, 97.0], [101.837196, 41.0], [113.023201, 51.0], [119.033997, 55.0], [131.251007, 44.0], [132.353607, 40.0], [145.469803, 37.0], [161.0448, 94.0], [179.055099, 183.0], [220.051697, 52.0], [735.467529, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-NORMETANEPHRINE (delta mass: 11.9999 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_A15M_Neg_MS2_rep2:scan:2565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352146", "EXTRACTSCAN": "30607", "SCANS": "30607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0900000000-edb92bca02668478cfad"}, "peaks": [[148.053101, 657.0], [149.060303, 999.0], [149.0961, 162.0], [149.778595, 72.0], [158.059494, 342.0], [158.846207, 171.0], [159.995804, 81.0], [160.038803, 243.0], [160.842407, 306.0], [161.049301, 306.0], [162.069, 180.0], [164.080795, 144.0], [165.415298, 81.0], [177.071106, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 52.0308 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P8_NEG:scan:1725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352147", "EXTRACTSCAN": "30608", "SCANS": "30608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9360000000-2b4429be844165ae1a9a"}, "peaks": [[52.714401, 34.0], [57.033298, 75.0], [59.012501, 326.0], [69.033096, 85.0], [70.044098, 125.0], [71.012497, 146.0], [71.048897, 61.0], [72.504898, 34.0], [72.991699, 69.0], [73.028198, 153.0], [75.007401, 350.0], [83.048897, 181.0], [85.028397, 60.0], [87.007301, 42.0], [87.0438, 158.0], [89.023399, 97.0], [95.048798, 58.0], [97.064697, 62.0], [101.0233, 176.0], [101.059799, 46.0], [109.064499, 82.0], [113.0597, 48.0], [115.038498, 69.0], [115.221703, 34.0], [125.1082, 32.0], [125.964203, 34.0], [131.0336, 112.0], [153.054092, 55.0], [160.057098, 32.0], [179.1017, 32.0], [215.091293, 136.0], [228.866104, 38.0], [233.068802, 185.0], [233.102707, 999.0], [233.154495, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 350.1373 Da; putative annotation: N/A; putative formula: C19H26O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352148", "EXTRACTSCAN": "30609", "SCANS": "30609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-8900000000-a4ac55ae1e74203a6a8b"}, "peaks": [[57.033501, 218.0], [59.012901, 568.0], [69.033501, 177.0], [71.012703, 248.0], [72.992203, 664.0], [73.028397, 999.0], [75.007698, 406.0], [81.0336, 171.0], [83.012604, 214.0], [85.028503, 288.0], [87.007599, 532.0], [95.049103, 290.0], [97.028297, 481.0], [99.007698, 381.0], [99.0439, 323.0], [101.023201, 321.0], [109.028702, 285.0], [111.007599, 251.0], [111.044197, 299.0], [113.023499, 319.0], [113.059898, 158.0], [115.920097, 177.0], [123.043999, 363.0], [125.023399, 213.0], [125.059402, 172.0], [127.038803, 211.0], [129.018097, 247.0], [135.0439, 196.0], [137.059799, 261.0], [139.0392, 255.0], [143.033905, 184.0], [149.059906, 198.0], [151.0392, 245.0], [151.0755, 229.0], [153.055603, 237.0], [157.049606, 153.0], [160.841705, 230.0], [162.838593, 196.0], [165.055206, 174.0], [167.070908, 232.0], [175.0755, 167.0], [181.049698, 297.0], [191.071198, 183.0], [209.082001, 162.0], [217.087402, 171.0], [225.726303, 200.0], [245.082306, 166.0], [303.125793, 169.0], [349.132111, 163.0], [527.202026, 488.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:AC000427 Citrinin|Antimycin|(3R,4S)-6-hydroxy-3,4,5-trimethyl-8-oxo-3,4-dihydroisochromene-7-carboxylic acid (delta mass: 32.1732 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_RVR0066_L_085_NEG_10Oct16_Lola-WCSH8005:scan:3168", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352149", "EXTRACTSCAN": "30610", "SCANS": "30610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-0490000000-efb8a5c1316ffcaa87c9"}, "peaks": [[87.113197, 15.0], [107.368797, 25.0], [113.331398, 11.0], [117.194504, 56.0], [124.941498, 41.0], [129.261902, 38.0], [137.167999, 14.0], [141.054504, 22.0], [147.138794, 13.0], [161.219604, 39.0], [167.107407, 80.0], [171.258804, 42.0], [177.186493, 21.0], [183.351105, 77.0], [191.1922, 119.0], [193.278305, 145.0], [195.043594, 27.0], [196.0392, 19.0], [199.179306, 480.0], [207.2388, 41.0], [209.354401, 63.0], [213.273193, 125.0], [219.211395, 115.0], [221.173996, 343.0], [223.019104, 28.0], [225.171402, 35.0], [237.270004, 999.0], [239.364395, 50.0], [249.070801, 96.0], [253.411606, 41.0], [263.249207, 438.0], [280.363586, 61.0], [281.457214, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022912 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 348.1227 Da; putative annotation: N/A; putative formula: C12H16N10OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097166_n:scan:1005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352150", "EXTRACTSCAN": "30611", "SCANS": "30611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fs-8925110000-0012aa46174045a26acd"}, "peaks": [[59.012501, 999.0], [71.012398, 554.0], [85.028, 72.0], [89.023003, 578.0], [96.958603, 64.0], [97.999702, 574.0], [99.0075, 88.0], [101.022903, 197.0], [108.020302, 161.0], [113.023102, 129.0], [123.043999, 709.0], [123.079803, 65.0], [125.023102, 67.0], [139.038406, 93.0], [149.044006, 66.0], [151.039093, 94.0], [153.054703, 139.0], [157.086304, 131.0], [157.620697, 63.0], [167.034103, 165.0], [167.069794, 89.0], [168.065308, 69.0], [171.065399, 185.0], [189.075104, 87.0], [195.030106, 101.0], [197.045197, 235.0], [198.047699, 88.0], [201.991592, 61.0], [209.045197, 263.0], [239.055496, 72.0], [257.472992, 59.0], [288.102814, 98.0], [289.144409, 70.0], [291.340302, 60.0], [303.124207, 162.0], [305.103302, 155.0], [306.102386, 63.0], [320.127686, 394.0], [333.133087, 311.0], [335.152191, 82.0], [347.113403, 94.0], [348.131195, 215.0], [349.134705, 129.0], [351.146088, 116.0], [405.514099, 83.0], [469.141998, 104.0], [483.187714, 181.0], [497.164215, 261.0], [504.613312, 64.0], [529.180908, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 270.1462 Da; putative annotation: N/A; putative formula: C14H22O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:2891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352151", "EXTRACTSCAN": "30612", "SCANS": "30612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3920000000-d61ad7b4466a96f8c7c0"}, "peaks": [[57.0345, 12.0], [59.013901, 436.0], [68.995697, 25.0], [71.013702, 50.0], [73.029297, 35.0], [78.959099, 16.0], [83.014, 29.0], [85.029602, 26.0], [91.459503, 40.0], [95.013901, 51.0], [96.969902, 18.0], [101.024902, 26.0], [108.376503, 10.0], [113.024498, 14.0], [123.008904, 359.0], [124.016602, 999.0], [125.024597, 32.0], [129.7052, 10.0], [138.032303, 44.0], [139.040207, 356.0], [150.032806, 26.0], [161.0457, 32.0], [165.055893, 33.0], [207.139694, 19.0], [209.118195, 58.0], [225.150299, 52.0], [227.071304, 22.0], [227.128998, 274.0], [251.129105, 13.0], [269.139404, 17.0], [283.082306, 71.0], [287.150208, 27.0], [363.226898, 12.0], [543.538025, 13.0], [553.228882, 28.0], [571.243286, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 94.0782 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F10_neg_1:scan:1654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352152", "EXTRACTSCAN": "30613", "SCANS": "30613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-1690000000-961d7865b3693383d3d3"}, "peaks": [[59.012699, 120.0], [60.052299, 73.0], [69.033699, 89.0], [71.012802, 101.0], [85.586502, 97.0], [111.080399, 112.0], [113.023201, 255.0], [136.890594, 143.0], [146.960495, 267.0], [171.102097, 230.0], [174.9561, 164.0], [181.123199, 173.0], [183.102493, 205.0], [198.973999, 117.0], [200.348297, 99.0], [207.101898, 211.0], [225.112793, 999.0], [225.827301, 170.0], [242.873001, 106.0], [243.037796, 98.0], [243.124496, 761.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 594.5815 Da; putative annotation: N/A; putative formula: C36H74N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.638000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:918_SPC-WM_n:scan:5170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352153", "EXTRACTSCAN": "30614", "SCANS": "30614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900010000-e6e90f8483100f0dc2b3"}, "peaks": [[83.013199, 44.0], [85.028702, 86.0], [87.007896, 49.0], [89.023697, 999.0], [89.030098, 31.0], [90.027, 77.0], [95.013, 57.0], [101.023598, 823.0], [101.031097, 37.0], [102.027199, 91.0], [113.023697, 376.0], [114.026604, 44.0], [119.034103, 210.0], [122.781197, 19.0], [131.034302, 58.0], [141.103699, 19.0], [143.034393, 85.0], [144.037094, 22.0], [149.044998, 24.0], [161.044907, 110.0], [179.056, 54.0], [283.264496, 46.0], [284.267395, 48.0], [305.026886, 45.0], [308.295593, 30.0], [309.2995, 25.0], [561.56543, 25.0], [564.534424, 25.0], [565.5401, 175.0], [670.063416, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 67.0053 Da; putative annotation: N/A; putative formula: C3HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "200.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D001d-14:scan:2786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352154", "EXTRACTSCAN": "30615", "SCANS": "30615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0q29-3910000000-5e5060d9e6736e341c99"}, "peaks": [[65.0131, 739.0], [65.9972, 111.0], [66.0084, 816.0], [81.044601, 210.0], [82.039497, 252.0], [89.013199, 108.0], [90.008499, 167.0], [91.0289, 220.0], [92.024002, 200.0], [99.9245, 721.0], [105.044601, 318.0], [106.039902, 658.0], [107.035103, 113.0], [116.0243, 240.0], [118.039902, 194.0], [119.023697, 92.0], [119.047302, 87.0], [120.019203, 150.0], [120.056, 122.0], [121.050903, 93.0], [130.039795, 252.0], [131.035202, 281.0], [131.060898, 156.0], [132.055603, 400.0], [133.050903, 189.0], [134.034897, 260.0], [134.070908, 121.0], [135.030304, 103.0], [135.066406, 105.0], [145.050705, 131.0], [146.035004, 297.0], [146.071396, 156.0], [147.066605, 304.0], [157.050995, 288.0], [158.034897, 322.0], [158.046707, 312.0], [158.057907, 89.0], [158.071396, 604.0], [159.029907, 233.0], [159.066498, 481.0], [160.074799, 121.0], [172.061996, 264.0], [173.045807, 797.0], [173.082306, 908.0], [174.066101, 175.0], [174.0784, 166.0], [185.070801, 106.0], [199.850098, 456.0], [200.0569, 624.0], [200.093704, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,5-DIMETHOXYPHENOL\"\" (delta mass: 233.0556 Da; putative annotation: N/A; putative formula: C10H3N9O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_2:scan:1599", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352155", "EXTRACTSCAN": "30616", "SCANS": "30616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9001100000-de05fc1c2b006efc5042"}, "peaks": [[64.907501, 12.0], [78.958099, 999.0], [78.962303, 14.0], [96.467499, 12.0], [96.968597, 290.0], [114.055, 51.0], [128.795303, 13.0], [130.086502, 19.0], [133.900208, 12.0], [137.033401, 14.0], [137.310303, 15.0], [169.097595, 21.0], [221.844193, 12.0], [221.866501, 37.0], [231.601196, 13.0], [323.101898, 26.0], [339.080811, 17.0], [357.0896, 199.0], [370.6203, 16.0], [413.115204, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannose 6-phosphate (delta mass: 153.8218 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "412.844000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_gutcontent_5_5ul:scan:2652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352156", "EXTRACTSCAN": "30617", "SCANS": "30617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4191100000-781ac1ee2e5886dff6b8"}, "peaks": [[78.957901, 171.0], [96.223198, 76.0], [96.959099, 448.0], [96.968597, 213.0], [128.579697, 72.0], [134.588501, 74.0], [140.156204, 69.0], [152.994904, 83.0], [187.398102, 76.0], [204.184097, 76.0], [211.488007, 72.0], [216.749603, 194.0], [216.896896, 132.0], [216.908707, 999.0], [218.884995, 174.0], [223.0009, 106.0], [241.011902, 97.0], [259.021301, 142.0], [303.498505, 109.0], [314.863098, 172.0], [340.691895, 102.0], [413.024994, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 280.101 Da; putative annotation: N/A; putative formula: C10H21N2O3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_M_Neg_MS2_rep1_5uL:scan:1321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352157", "EXTRACTSCAN": "30618", "SCANS": "30618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6936600000-3e000194ecd140a18d8a"}, "peaks": [[57.034, 105.0], [59.013199, 205.0], [72.992699, 165.0], [73.029099, 124.0], [79.957199, 107.0], [80.964897, 157.0], [85.029503, 104.0], [87.008499, 188.0], [97.029503, 109.0], [97.066002, 101.0], [99.045097, 121.0], [111.009003, 87.0], [111.045601, 103.0], [113.024696, 103.0], [115.040497, 85.0], [121.066299, 106.0], [123.045601, 80.0], [123.081902, 81.0], [127.040604, 82.0], [133.066605, 87.0], [135.082703, 85.0], [137.061401, 89.0], [149.061905, 99.0], [149.098099, 86.0], [151.077805, 97.0], [161.098495, 105.0], [163.078094, 87.0], [165.093307, 94.0], [175.114594, 179.0], [177.093903, 119.0], [189.094193, 92.0], [201.130997, 102.0], [219.105606, 84.0], [219.140793, 146.0], [245.121307, 98.0], [263.132294, 139.0], [281.142792, 98.0], [289.111908, 97.0], [307.122101, 168.0], [307.158112, 82.0], [325.134003, 227.0], [351.1138, 230.0], [369.084015, 97.0], [369.125305, 255.0], [369.165802, 87.0], [395.103302, 209.0], [396.106415, 89.0], [413.068207, 108.0], [413.109192, 999.0], [413.154999, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1419.2367 Da; putative annotation: N/A; putative formula: C95H154N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1598.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352158", "EXTRACTSCAN": "30619", "SCANS": "30619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-5926004000-eb2ce17b24550728d98c"}, "peaks": [[83.012604, 29.0], [85.028397, 75.0], [87.007797, 61.0], [88.039597, 29.0], [88.752296, 18.0], [89.017097, 23.0], [89.023499, 999.0], [89.0299, 35.0], [89.271698, 19.0], [95.012604, 50.0], [101.023399, 905.0], [113.023399, 484.0], [113.519997, 18.0], [115.038803, 20.0], [119.033897, 280.0], [131.033905, 55.0], [136.975998, 19.0], [140.010696, 27.0], [143.033707, 84.0], [149.044998, 32.0], [161.044601, 61.0], [179.054993, 87.0], [200.569595, 21.0], [210.530106, 18.0], [239.237396, 72.0], [278.247192, 24.0], [280.264008, 198.0], [281.247589, 58.0], [283.265289, 174.0], [290.250885, 27.0], [305.028412, 28.0], [305.060699, 38.0], [308.258209, 65.0], [309.279602, 688.0], [309.316315, 120.0], [337.309814, 167.0], [339.326385, 24.0], [355.321686, 125.0], [380.352386, 145.0], [618.580994, 753.0], [636.593079, 187.0], [798.63501, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 100.089 Da; putative annotation: N/A; putative formula: C6H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B2:scan:1146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352159", "EXTRACTSCAN": "30620", "SCANS": "30620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9700000000-a1bb4fc2e19127a1d186"}, "peaks": [[58.005798, 16.0], [59.013599, 999.0], [71.013802, 22.0], [73.029602, 16.0], [89.024399, 28.0], [99.081497, 150.0], [115.020798, 54.0], [115.921097, 13.0], [117.036598, 35.0], [118.994797, 25.0], [125.097099, 23.0], [127.076698, 23.0], [127.112999, 80.0], [129.092194, 266.0], [132.917801, 27.0], [143.107803, 63.0], [144.960602, 44.0], [171.102402, 76.0], [188.998398, 26.0], [189.057693, 143.0], [189.113403, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 560.32 Da; putative annotation: N/A; putative formula: C28H48O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089768:B12AB:scan:3005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352160", "EXTRACTSCAN": "30621", "SCANS": "30621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9781000000-9f30c3c982ed999151d9"}, "peaks": [[59.0126, 384.0], [71.012703, 311.0], [72.991798, 11.0], [73.028503, 48.0], [81.033501, 12.0], [83.012802, 27.0], [85.028397, 53.0], [87.007896, 80.0], [89.023499, 324.0], [95.013, 24.0], [97.028702, 55.0], [99.007797, 24.0], [101.023697, 383.0], [111.045097, 12.0], [112.984901, 24.0], [113.016296, 13.0], [113.023903, 190.0], [119.034401, 82.0], [125.024002, 113.0], [127.039101, 11.0], [131.0345, 21.0], [133.050293, 12.0], [139.0392, 12.0], [143.034302, 54.0], [157.050201, 12.0], [161.0448, 48.0], [174.955795, 44.0], [179.055603, 26.0], [221.065903, 30.0], [235.082199, 103.0], [253.092804, 23.0], [277.217102, 999.0], [278.220215, 116.0], [311.169708, 71.0], [312.172699, 18.0], [313.165985, 11.0], [325.183685, 48.0], [339.198792, 11.0], [397.134491, 25.0], [415.144287, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 176.1203 Da; putative annotation: N/A; putative formula: C12H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:MQ_12-7_neg_1:scan:2499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352161", "EXTRACTSCAN": "30622", "SCANS": "30622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07fr-2494000000-a140bb5caf6cb5a00ec8"}, "peaks": [[59.012798, 479.0], [71.012604, 53.0], [87.0438, 54.0], [97.064598, 23.0], [99.007698, 47.0], [99.044197, 118.0], [99.080399, 27.0], [101.0597, 51.0], [106.041397, 29.0], [115.075302, 33.0], [116.927399, 29.0], [129.054398, 26.0], [141.091095, 153.0], [143.070099, 28.0], [153.091003, 37.0], [162.103897, 37.0], [163.112106, 126.0], [165.0914, 78.0], [167.033493, 46.0], [167.107101, 49.0], [177.127396, 45.0], [178.062897, 38.0], [179.106705, 34.0], [179.143402, 25.0], [181.122803, 30.0], [183.011505, 123.0], [188.083893, 96.0], [191.070496, 30.0], [191.142502, 23.0], [193.123093, 101.0], [196.073105, 53.0], [203.142105, 29.0], [205.122299, 50.0], [206.094299, 144.0], [207.100998, 22.0], [219.175003, 147.0], [221.154602, 149.0], [223.133194, 53.0], [225.148895, 54.0], [235.133301, 210.0], [245.1548, 252.0], [247.134201, 145.0], [249.112305, 22.0], [263.165405, 668.0], [265.144592, 449.0], [267.123505, 98.0], [268.095093, 43.0], [281.176086, 120.0], [307.155487, 340.0], [325.185791, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-2-sulfanyl-3,5-dihydro-4H-imidazol-4-one (delta mass: 65.0454 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.058000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE75:scan:3909", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352162", "EXTRACTSCAN": "30623", "SCANS": "30623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ds-5900000000-43358a8d0333e2026926"}, "peaks": [[65.978798, 41.0], [67.0186, 156.0], [67.033798, 42.0], [68.997803, 521.0], [69.034203, 209.0], [77.039398, 127.0], [79.0186, 119.0], [81.034401, 55.0], [83.013603, 69.0], [87.925301, 65.0], [88.078499, 44.0], [90.923103, 62.0], [93.0345, 94.0], [93.617302, 45.0], [95.013802, 626.0], [95.050301, 222.0], [96.053497, 261.0], [97.029602, 101.0], [103.920197, 58.0], [107.013901, 325.0], [110.763702, 41.0], [111.009003, 58.0], [113.922401, 43.0], [121.029297, 130.0], [123.008698, 999.0], [123.045197, 79.0], [124.012001, 106.0], [124.016502, 455.0], [125.024498, 237.0], [132.855194, 47.0], [135.045197, 68.0], [137.024399, 762.0], [150.915405, 87.0], [151.003601, 211.0], [151.039993, 220.0], [165.055405, 58.0], [166.026794, 97.0], [168.925598, 66.0], [169.400696, 45.0], [179.0345, 49.0], [182.442993, 46.0], [194.060898, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 614.1731 Da; putative annotation: N/A; putative formula: C34H34N2O3S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352163", "EXTRACTSCAN": "30624", "SCANS": "30624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4401000900-52a38b27973e3e1f854b"}, "peaks": [[58.8578, 22.0], [59.014301, 51.0], [71.014198, 170.0], [72.349602, 18.0], [72.993301, 45.0], [75.008698, 26.0], [85.025902, 24.0], [85.029999, 33.0], [87.009102, 45.0], [89.024902, 66.0], [95.014397, 19.0], [99.009102, 96.0], [101.025002, 45.0], [113.025101, 134.0], [127.311203, 19.0], [131.035294, 79.0], [149.046494, 37.0], [151.062103, 187.0], [191.0569, 35.0], [227.770905, 20.0], [260.679688, 21.0], [283.104889, 45.0], [307.067688, 124.0], [320.163696, 25.0], [464.710602, 19.0], [525.233826, 23.0], [526.851318, 20.0], [705.216614, 106.0], [723.22168, 50.0], [765.233887, 999.0], [765.370422, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine 3-O-sulfate (delta mass: 93.0999 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE90_499:scan:7112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352164", "EXTRACTSCAN": "30625", "SCANS": "30625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dl-9510000000-271da3bb0a6d1dea1d00"}, "peaks": [[51.409199, 101.0], [53.053699, 81.0], [61.669498, 91.0], [64.788002, 90.0], [67.018402, 426.0], [73.672897, 92.0], [77.634903, 90.0], [79.9571, 999.0], [91.055099, 227.0], [91.6707, 86.0], [91.911003, 307.0], [93.034599, 193.0], [104.894402, 92.0], [117.034401, 198.0], [119.050201, 414.0], [121.029602, 721.0], [163.040497, 174.0], [224.567093, 104.0], [228.042206, 97.0], [231.776901, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 99.9796 Da; putative annotation: N/A; putative formula: C3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Final:scan:8192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352165", "EXTRACTSCAN": "30626", "SCANS": "30626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2090000000-20f4041692ca598ab7dd"}, "peaks": [[51.825401, 20.0], [55.6521, 21.0], [55.676201, 23.0], [55.847698, 22.0], [57.055901, 23.0], [57.235199, 24.0], [61.118401, 27.0], [61.671299, 25.0], [65.067802, 26.0], [66.209297, 25.0], [73.928802, 22.0], [74.776199, 28.0], [84.096703, 26.0], [96.289101, 24.0], [117.973999, 27.0], [131.556305, 25.0], [180.733902, 30.0], [191.034698, 72.0], [203.035095, 35.0], [207.054504, 29.0], [219.030396, 51.0], [223.428604, 30.0], [227.449295, 31.0], [247.024704, 999.0], [248.028305, 123.0], [255.615097, 33.0], [291.015015, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 261.9646 Da; putative annotation: N/A; putative formula: C5H2N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_02_NEGATIVE_RPLC:scan:2098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352166", "EXTRACTSCAN": "30627", "SCANS": "30627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-5920000000-2dc12c61f36f656c8042"}, "peaks": [[59.012501, 487.0], [71.012497, 369.0], [72.991699, 248.0], [75.007401, 215.0], [79.955902, 420.0], [80.963699, 161.0], [85.028, 544.0], [87.007301, 180.0], [89.022903, 172.0], [93.033096, 382.0], [95.012199, 139.0], [96.0075, 121.0], [96.958702, 372.0], [99.0075, 218.0], [101.022903, 129.0], [103.002098, 116.0], [103.918701, 118.0], [108.044098, 106.0], [110.023399, 138.0], [112.039101, 109.0], [113.023003, 898.0], [117.018097, 105.0], [118.964699, 217.0], [123.0438, 125.0], [124.038696, 110.0], [125.0233, 133.0], [128.033798, 140.0], [133.013, 110.0], [137.0233, 999.0], [146.960007, 266.0], [149.045898, 140.0], [150.054993, 107.0], [156.954498, 120.0], [162.054703, 132.0], [164.0569, 459.0], [168.029205, 325.0], [172.990494, 916.0], [174.955093, 228.0], [175.023697, 115.0], [178.049698, 314.0], [182.027298, 356.0], [196.975998, 117.0], [204.009399, 411.0], [216.980896, 519.0], [222.007507, 115.0], [250.003296, 108.0], [258.00769, 333.0], [267.072205, 134.0], [291.043213, 182.0], [296.099701, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 481.4503 Da; putative annotation: N/A; putative formula: C31H55N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:4616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352167", "EXTRACTSCAN": "30628", "SCANS": "30628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9750006000-8ef1c5a0e919a607d0e9"}, "peaks": [[57.033401, 35.0], [58.4361, 39.0], [59.0126, 96.0], [66.040199, 36.0], [71.012604, 388.0], [72.991699, 52.0], [75.007401, 57.0], [82.907898, 34.0], [82.9627, 38.0], [85.028198, 303.0], [87.007599, 107.0], [89.023201, 127.0], [91.732597, 36.0], [93.327698, 36.0], [99.007698, 62.0], [103.002403, 54.0], [107.8918, 34.0], [108.234901, 34.0], [110.969398, 37.0], [112.984398, 63.0], [113.023201, 562.0], [120.527603, 36.0], [130.134293, 37.0], [137.809006, 41.0], [139.388504, 41.0], [144.1698, 41.0], [146.058105, 36.0], [169.159103, 65.0], [175.023407, 41.0], [193.0354, 53.0], [205.669998, 38.0], [211.5979, 40.0], [215.922195, 95.0], [215.934799, 699.0], [322.694489, 41.0], [480.441406, 44.0], [498.451508, 62.0], [632.835083, 36.0], [657.641113, 36.0], [674.485474, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 227.1141 Da; putative annotation: N/A; putative formula: C15H17NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:7388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352168", "EXTRACTSCAN": "30629", "SCANS": "30629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l6-0391000000-c7913bc437d8c5806d85"}, "peaks": [[97.0317, 27.0], [110.023003, 86.0], [116.070602, 59.0], [130.086304, 466.0], [131.091705, 94.0], [146.039093, 99.0], [146.063797, 66.0], [179.060699, 36.0], [188.060699, 37.0], [201.081802, 116.0], [231.109695, 166.0], [241.067596, 127.0], [265.159485, 999.0], [291.133392, 372.0], [292.0755, 47.0], [293.150299, 747.0], [299.146515, 47.0], [337.109894, 250.0], [337.135315, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 145.0181 Da; putative annotation: N/A; putative formula: CH3N7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352169", "EXTRACTSCAN": "30630", "SCANS": "30630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6955000000-790d4567a250ea515aaf"}, "peaks": [[57.033501, 229.0], [59.012798, 873.0], [71.012802, 524.0], [72.992104, 322.0], [73.028503, 334.0], [80.963997, 294.0], [85.028397, 372.0], [86.023598, 188.0], [87.007698, 353.0], [89.023399, 235.0], [99.007698, 206.0], [101.023399, 598.0], [109.028603, 172.0], [110.023804, 223.0], [112.039299, 255.0], [113.0233, 284.0], [124.039497, 283.0], [125.023399, 188.0], [135.080704, 195.0], [138.055099, 298.0], [149.060303, 193.0], [161.044693, 275.0], [161.096405, 250.0], [162.091705, 277.0], [163.075699, 293.0], [163.112106, 189.0], [164.070908, 187.0], [188.107697, 207.0], [189.0914, 385.0], [191.070206, 182.0], [193.071106, 175.0], [205.086502, 269.0], [206.081497, 214.0], [206.1185, 193.0], [207.102402, 211.0], [208.097504, 174.0], [210.992493, 242.0], [232.097198, 198.0], [233.082001, 193.0], [249.125198, 202.0], [250.108307, 170.0], [251.0914, 191.0], [293.114807, 374.0], [294.098389, 363.0], [295.082703, 295.0], [337.056213, 427.0], [337.092987, 564.0], [337.104706, 911.0], [338.087189, 999.0], [338.127502, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 269.9797 Da; putative annotation: N/A; putative formula: C9H10N2P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Pre:scan:7628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352170", "EXTRACTSCAN": "30631", "SCANS": "30631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-4923200000-8535cec1af4dfcac74dc"}, "peaks": [[59.0131, 272.0], [61.987598, 99.0], [71.013397, 415.0], [73.028999, 127.0], [83.013496, 71.0], [85.029099, 113.0], [87.0084, 182.0], [89.024101, 234.0], [99.008598, 82.0], [101.0242, 370.0], [113.024399, 249.0], [119.034798, 56.0], [123.008797, 98.0], [125.0243, 396.0], [137.024307, 289.0], [151.003693, 158.0], [159.029907, 57.0], [161.045395, 179.0], [168.006195, 55.0], [169.014099, 999.0], [177.019608, 58.0], [179.035004, 219.0], [193.014297, 79.0], [211.024796, 69.0], [215.071701, 52.0], [216.006195, 84.0], [221.009003, 262.0], [231.0298, 66.0], [239.056396, 139.0], [258.016693, 123.0], [274.012299, 66.0], [275.018585, 101.0], [286.010406, 61.0], [287.057098, 52.0], [300.997986, 189.0], [302.006897, 57.0], [303.014404, 117.0], [317.031097, 98.0], [334.032013, 62.0], [335.039886, 191.0], [345.024597, 71.0], [361.020813, 84.0], [373.018494, 205.0], [374.024109, 58.0], [403.196686, 229.0], [404.199585, 73.0], [405.045685, 257.0], [406.049286, 78.0], [417.010498, 94.0], [449.03479, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 250.0046 Da; putative annotation: N/A; putative formula: C2H2N8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:3957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352171", "EXTRACTSCAN": "30632", "SCANS": "30632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-3739b52bda835e747990"}, "peaks": [[59.012901, 403.0], [61.987301, 163.0], [71.012802, 163.0], [81.881699, 112.0], [89.023399, 303.0], [101.023102, 191.0], [113.023697, 151.0], [116.927696, 999.0], [125.022903, 117.0], [125.4841, 101.0], [130.651993, 114.0], [131.034393, 183.0], [149.329605, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 317.0934 Da; putative annotation: N/A; putative formula: C13H19NO6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "492.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_R:scan:869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352172", "EXTRACTSCAN": "30633", "SCANS": "30633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pd-9711100000-5247bdc36f96a7c6bc06"}, "peaks": [[52.532101, 79.0], [59.0131, 399.0], [71.013397, 533.0], [75.008202, 443.0], [85.028999, 813.0], [87.008202, 910.0], [94.030197, 93.0], [95.013702, 130.0], [99.009003, 138.0], [101.518501, 106.0], [112.985802, 107.0], [113.024696, 888.0], [116.017899, 185.0], [118.014198, 112.0], [141.001801, 553.0], [198.059402, 999.0], [218.719803, 118.0], [242.050797, 142.0], [295.052185, 150.0], [316.086304, 165.0], [338.395996, 108.0], [348.230408, 133.0], [399.853485, 111.0], [428.22821, 112.0], [492.1203, 618.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 28.0983 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:21_Lab_33_A15M_Neg_MS2_3_28_07_2021:scan:3452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352173", "EXTRACTSCAN": "30634", "SCANS": "30634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3920000000-3a8b8c58d9576f758e31"}, "peaks": [[56.0219, 100.0], [57.1502, 100.0], [58.997799, 100.0], [71.0466, 100.0], [71.050003, 400.0], [71.054298, 100.0], [72.0495, 100.0], [72.052101, 300.0], [72.054703, 200.0], [72.056503, 100.0], [72.059898, 100.0], [72.275803, 100.0], [81.034698, 100.0], [83.0495, 200.0], [84.0541, 200.0], [84.383698, 100.0], [84.973396, 100.0], [94.044296, 100.0], [97.027397, 100.0], [97.034401, 100.0], [141.127197, 300.0], [142.127808, 100.0], [142.128998, 100.0], [142.131393, 200.0], [142.137497, 100.0], [168.052994, 100.0], [168.144302, 200.0], [168.145599, 200.0], [168.149597, 300.0], [169.159393, 200.0], [170.158905, 599.0], [170.161499, 999.0], [170.162903, 999.0], [170.165497, 899.0], [170.168198, 400.0], [196.133194, 100.0], [196.136002, 100.0], [196.138901, 200.0], [196.1418, 300.0], [196.143204, 300.0], [196.148895, 100.0], [196.151794, 100.0], [196.178894, 100.0], [197.120499, 100.0], [200.227203, 100.0], [214.144806, 100.0], [214.147797, 200.0], [214.153793, 799.0], [214.158203, 300.0], [214.167206, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 29.9889 Da; putative annotation: N/A; putative formula: C4H-2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1665_Ld1s_plus_ABX_spleen_P79_20200815192558:scan:1125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352174", "EXTRACTSCAN": "30635", "SCANS": "30635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g02-9730000000-fd8d6ee4938652e7f2e4"}, "peaks": [[52.804798, 102.0], [53.521, 101.0], [68.989799, 152.0], [69.5149, 176.0], [69.518799, 593.0], [78.954803, 846.0], [85.898598, 116.0], [96.540298, 300.0], [96.968803, 796.0], [100.377502, 97.0], [146.711807, 101.0], [154.991806, 999.0], [174.998199, 769.0], [178.992203, 169.0], [190.730896, 112.0], [190.992294, 119.0], [192.989105, 152.0], [198.999496, 171.0], [210.9991, 122.0], [218.987503, 126.0], [230.986099, 225.0], [238.994003, 198.0], [258.978485, 150.0], [259.001404, 339.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 302.1164 Da; putative annotation: N/A; putative formula: C18H22S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352175", "EXTRACTSCAN": "30636", "SCANS": "30636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-8920100000-903b361eef64fb430a0f"}, "peaks": [[57.0336, 204.0], [59.012699, 553.0], [71.012802, 374.0], [72.992401, 565.0], [73.028503, 725.0], [75.007698, 224.0], [77.758904, 121.0], [80.642303, 122.0], [83.012901, 142.0], [85.028503, 306.0], [87.007698, 488.0], [95.049202, 122.0], [97.028702, 336.0], [99.008102, 174.0], [99.043999, 272.0], [101.023399, 350.0], [107.049301, 165.0], [109.065002, 129.0], [111.007301, 166.0], [111.043999, 219.0], [112.984398, 134.0], [113.0233, 249.0], [113.0597, 182.0], [116.927597, 195.0], [121.065002, 164.0], [123.044502, 303.0], [125.023499, 172.0], [125.059799, 292.0], [127.039398, 202.0], [129.470398, 123.0], [137.060394, 206.0], [139.039093, 278.0], [147.080902, 207.0], [149.060303, 168.0], [153.054993, 135.0], [155.680298, 125.0], [175.075897, 179.0], [177.091705, 144.0], [179.069901, 156.0], [191.070496, 163.0], [193.085693, 134.0], [215.107895, 146.0], [218.9944, 999.0], [221.084396, 135.0], [229.083694, 121.0], [245.081802, 162.0], [301.109589, 125.0], [303.134308, 172.0], [405.160614, 220.0], [483.155212, 642.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 410.2154 Da; putative annotation: N/A; putative formula: C18H34O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "587.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:4928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352176", "EXTRACTSCAN": "30637", "SCANS": "30637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2590000000-497663e58fada0002e91"}, "peaks": [[50.805698, 17.0], [71.012703, 46.0], [75.007698, 108.0], [77.873497, 17.0], [78.402, 22.0], [80.391098, 19.0], [84.7724, 20.0], [87.007401, 25.0], [97.608498, 17.0], [99.007698, 80.0], [115.075401, 197.0], [129.018097, 128.0], [141.018204, 31.0], [143.0849, 23.0], [145.395203, 18.0], [159.029099, 32.0], [159.385803, 20.0], [163.690308, 18.0], [165.944199, 17.0], [177.039597, 158.0], [210.274796, 25.0], [221.324005, 27.0], [221.3452, 19.0], [230.063202, 18.0], [257.102692, 26.0], [275.644409, 21.0], [293.123901, 999.0], [371.062195, 19.0], [384.091705, 18.0], [418.685791, 18.0], [435.025513, 19.0], [449.23349, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 694.1525 Da; putative annotation: N/A; putative formula: C39H26N4O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-WM_n:scan:7038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352177", "EXTRACTSCAN": "30638", "SCANS": "30638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6911003000-581c2092bd35110c7449"}, "peaks": [[83.013, 33.0], [85.028603, 64.0], [87.007797, 39.0], [88.039597, 24.0], [89.023499, 999.0], [90.026901, 26.0], [95.013, 45.0], [101.023399, 812.0], [102.027, 28.0], [113.023499, 386.0], [113.0327, 10.0], [114.026802, 22.0], [119.033897, 234.0], [125.023003, 11.0], [131.033997, 58.0], [143.033798, 82.0], [149.044495, 35.0], [161.044907, 50.0], [179.055405, 65.0], [239.237701, 61.0], [278.248901, 23.0], [280.264313, 153.0], [281.266388, 19.0], [290.246887, 17.0], [305.038391, 14.0], [308.259613, 43.0], [337.34729, 104.0], [338.351288, 21.0], [365.340515, 24.0], [367.358307, 24.0], [382.367615, 11.0], [383.351807, 71.0], [384.354492, 14.0], [408.383606, 103.0], [409.38559, 24.0], [618.61438, 12.0], [646.613586, 371.0], [647.617371, 163.0], [664.622314, 79.0], [665.627014, 33.0], [826.671082, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 180.0421 Da; putative annotation: N/A; putative formula: C9H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_62RZM_BESC-845-Clat-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run649:scan:2269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352178", "EXTRACTSCAN": "30639", "SCANS": "30639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-0930100000-5d2013e0cfff717c0811"}, "peaks": [[70.663597, 12.0], [81.411102, 11.0], [83.069397, 13.0], [93.034599, 99.0], [106.235802, 14.0], [117.034698, 999.0], [117.039497, 31.0], [119.050301, 53.0], [131.0504, 18.0], [135.045197, 960.0], [145.029694, 16.0], [161.024506, 363.0], [173.496597, 41.0], [173.505096, 29.0], [179.035095, 76.0], [201.180405, 15.0], [202.078796, 479.0], [202.095901, 131.0], [202.1008, 68.0], [202.113907, 22.0], [209.081894, 24.0], [251.107895, 102.0], [254.879196, 13.0], [267.103088, 33.0], [313.072998, 21.0], [349.071808, 12.0], [443.149811, 62.0], [456.210602, 15.0], [475.142914, 24.0], [475.176697, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of methyl chlorogenate (delta mass: 84.978 Da; putative annotation: N/A; putative formula: C2H-1NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352179", "EXTRACTSCAN": "30640", "SCANS": "30640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-37135790d7f9f8d3f263"}, "peaks": [[61.987, 79.0], [93.033302, 60.0], [111.043999, 27.0], [134.036102, 37.0], [137.023407, 24.0], [155.033997, 62.0], [173.044601, 999.0], [193.049698, 165.0], [278.029297, 25.0], [367.103485, 83.0], [389.084412, 26.0], [452.080811, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 420.2484 Da; putative annotation: N/A; putative formula: C20H32N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:13152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352180", "EXTRACTSCAN": "30641", "SCANS": "30641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7490020000-54e6140cc7d0fad8782f"}, "peaks": [[57.033798, 19.0], [58.5891, 20.0], [59.013199, 198.0], [69.034103, 12.0], [71.013199, 139.0], [72.9925, 57.0], [73.0289, 29.0], [73.720398, 14.0], [75.008202, 222.0], [75.038002, 14.0], [83.049797, 18.0], [85.029099, 307.0], [87.008301, 80.0], [89.024101, 58.0], [91.913803, 33.0], [93.477898, 12.0], [95.013603, 92.0], [99.008598, 156.0], [103.003403, 39.0], [103.151398, 13.0], [107.8834, 12.0], [113.024399, 499.0], [114.027802, 24.0], [115.003601, 29.0], [117.019402, 72.0], [120.766403, 13.0], [129.019302, 38.0], [134.240402, 13.0], [154.995895, 17.0], [160.367493, 14.0], [167.129593, 14.0], [175.024704, 56.0], [189.040298, 16.0], [194.654694, 12.0], [194.957794, 13.0], [231.050995, 58.0], [249.061401, 435.0], [250.065308, 52.0], [267.071411, 31.0], [277.21701, 999.0], [278.220703, 218.0], [289.054688, 30.0], [297.243988, 26.0], [318.839813, 15.0], [356.959686, 15.0], [362.960602, 14.0], [400.243591, 15.0], [407.316498, 15.0], [527.285583, 370.0], [528.290222, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 70.0781 Da; putative annotation: N/A; putative formula: C5H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F1:scan:108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352181", "EXTRACTSCAN": "30642", "SCANS": "30642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024j-5920000000-05c4f23a5af01e1c50de"}, "peaks": [[53.061501, 92.0], [54.619999, 85.0], [59.0131, 349.0], [68.210602, 84.0], [71.013298, 239.0], [72.992798, 137.0], [75.008202, 999.0], [106.986298, 98.0], [108.021797, 104.0], [111.081398, 896.0], [120.982498, 99.0], [139.003204, 104.0], [141.0923, 122.0], [157.086304, 96.0], [159.033401, 103.0], [171.102707, 280.0], [173.081802, 893.0], [184.211197, 114.0], [187.098404, 123.0], [217.1194, 116.0], [247.1185, 809.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALLOSE (delta mass: 463.5039 Da; putative annotation: N/A; putative formula: C29H61N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000793:scan:1941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352182", "EXTRACTSCAN": "30643", "SCANS": "30643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgi-9867220000-3a9911354e2f448c113f"}, "peaks": [[50.122002, 48.0], [59.012402, 688.0], [61.159901, 47.0], [61.9869, 105.0], [71.012398, 358.0], [78.917397, 108.0], [78.957603, 327.0], [81.126503, 52.0], [84.439201, 53.0], [84.989098, 430.0], [89.022903, 566.0], [92.926697, 59.0], [94.923599, 55.0], [101.023003, 543.0], [113.022697, 210.0], [118.968201, 91.0], [119.0336, 390.0], [123.764702, 52.0], [134.350403, 54.0], [141.060501, 51.0], [146.718796, 48.0], [152.988907, 67.0], [152.994293, 999.0], [153.998093, 64.0], [179.054504, 89.0], [213.389694, 111.0], [255.231796, 94.0], [256.236511, 81.0], [264.129211, 66.0], [279.232086, 78.0], [281.247894, 590.0], [282.250397, 115.0], [283.242493, 86.0], [283.251587, 47.0], [283.265106, 623.0], [284.267212, 346.0], [303.231903, 482.0], [304.236786, 473.0], [305.215088, 458.0], [305.250397, 477.0], [327.231995, 282.0], [341.108093, 196.0], [386.291687, 91.0], [467.173096, 54.0], [480.441589, 777.0], [560.409119, 585.0], [582.541809, 193.0], [642.490173, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Desthiobiotin (delta mass: 113.9994 Da; putative annotation: N/A; putative formula: C2H2N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352183", "EXTRACTSCAN": "30644", "SCANS": "30644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0391000000-ad62a913557d33bde93f"}, "peaks": [[59.012699, 90.0], [85.064796, 65.0], [95.049004, 71.0], [111.080498, 140.0], [112.984596, 59.0], [119.049301, 142.0], [121.064697, 80.0], [123.0439, 84.0], [135.044098, 63.0], [145.028595, 110.0], [145.064804, 67.0], [150.031296, 65.0], [161.059998, 146.0], [163.0392, 112.0], [173.060196, 416.0], [177.054901, 59.0], [187.075394, 101.0], [199.076294, 317.0], [212.084106, 373.0], [213.091095, 193.0], [225.055801, 81.0], [225.090897, 53.0], [239.070297, 59.0], [239.109299, 83.0], [239.144104, 65.0], [240.079102, 550.0], [241.083298, 154.0], [241.121994, 124.0], [242.090805, 58.0], [244.073303, 113.0], [255.138794, 74.0], [257.117401, 119.0], [259.134186, 75.0], [265.121796, 228.0], [266.126892, 53.0], [267.102295, 62.0], [267.137604, 62.0], [268.109711, 111.0], [283.059601, 55.0], [283.098206, 86.0], [283.133514, 999.0], [284.136993, 224.0], [285.076904, 70.0], [285.112915, 174.0], [285.148987, 211.0], [291.158813, 51.0], [309.20639, 54.0], [314.042999, 56.0], [327.122986, 541.0], [327.2164, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 707.4454 Da; putative annotation: N/A; putative formula: C33H53N15O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "886.502000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_C8_174:scan:1729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352184", "EXTRACTSCAN": "30645", "SCANS": "30645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9230002000-a69678a2d9670644d49f"}, "peaks": [[51.306, 22.0], [59.013199, 237.0], [67.465599, 30.0], [71.013397, 154.0], [80.299301, 26.0], [85.028999, 82.0], [87.402298, 30.0], [88.040199, 999.0], [88.0457, 46.0], [89.0242, 168.0], [90.675499, 26.0], [101.0243, 142.0], [107.7108, 28.0], [113.024597, 211.0], [119.035004, 85.0], [143.035004, 32.0], [161.046005, 67.0], [179.056, 30.0], [209.401398, 31.0], [226.217194, 68.0], [270.207092, 666.0], [353.109589, 33.0], [453.231201, 60.0], [469.452515, 32.0], [503.185089, 33.0], [526.572327, 38.0], [615.198303, 43.0], [615.286682, 563.0], [703.7146, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 278.1161 Da; putative annotation: N/A; putative formula: C8H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_019:scan:3623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352185", "EXTRACTSCAN": "30646", "SCANS": "30646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9600000000-96aef740f6b611ccda22"}, "peaks": [[55.017899, 220.0], [57.033401, 409.0], [59.0126, 986.0], [71.012802, 171.0], [71.0495, 270.0], [72.991699, 504.0], [73.028, 999.0], [78.917099, 165.0], [80.963898, 223.0], [81.033203, 161.0], [83.049004, 290.0], [85.027901, 323.0], [85.064903, 191.0], [87.007103, 626.0], [87.043503, 284.0], [95.047897, 343.0], [96.958298, 320.0], [97.027603, 376.0], [97.064598, 284.0], [99.007202, 208.0], [99.0439, 247.0], [99.924301, 163.0], [101.022797, 228.0], [109.0644, 161.0], [111.006699, 213.0], [111.0438, 258.0], [113.022903, 302.0], [113.059303, 193.0], [115.038696, 196.0], [123.043503, 216.0], [123.080299, 218.0], [125.023804, 195.0], [125.058998, 332.0], [127.038696, 157.0], [127.075798, 182.0], [135.080994, 199.0], [137.058594, 229.0], [137.0952, 237.0], [139.074402, 268.0], [149.096298, 153.0], [151.074997, 294.0], [153.090302, 163.0], [161.095093, 153.0], [165.088394, 174.0], [177.125595, 151.0], [178.264603, 418.0], [179.069504, 199.0], [179.104904, 240.0], [205.157104, 189.0], [219.136795, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-7,8a-dihydroxy-1-methoxy-7-methyl-1H-isochromene-6,8-dione (delta mass: 46.0019 Da; putative annotation: N/A; putative formula: H2N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_RG7_01_8295:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352186", "EXTRACTSCAN": "30647", "SCANS": "30647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0269000000-fa94f482d8f82831bf90"}, "peaks": [[170.9888, 251.0], [174.948105, 179.0], [194.025101, 222.0], [195.550797, 237.0], [209.044495, 519.0], [229.0802, 274.0], [242.071793, 137.0], [245.114807, 194.0], [271.070312, 165.0], [271.133514, 420.0], [273.1203, 512.0], [284.105408, 138.0], [299.12619, 96.0], [301.074493, 264.0], [305.098907, 161.0], [317.979309, 183.0], [319.105713, 230.0], [321.088989, 119.0], [327.114288, 126.0], [344.098511, 219.0], [344.124207, 310.0], [345.130615, 468.0], [359.150513, 999.0], [359.700104, 123.0], [377.112213, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 50.0159 Da; putative annotation: N/A; putative formula: C4H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352187", "EXTRACTSCAN": "30648", "SCANS": "30648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-9620000000-0e52ec069e89814eb39c"}, "peaks": [[55.0182, 39.0], [57.033901, 264.0], [59.0131, 119.0], [67.018501, 65.0], [68.997704, 22.0], [69.034103, 194.0], [71.013298, 141.0], [71.049698, 56.0], [81.029099, 20.0], [81.034203, 999.0], [82.037399, 37.0], [83.013496, 333.0], [83.049797, 51.0], [84.0214, 39.0], [85.029198, 141.0], [89.024101, 22.0], [92.041199, 41.0], [93.034401, 87.0], [95.013702, 270.0], [95.019302, 25.0], [95.050201, 52.0], [97.029297, 177.0], [99.045097, 222.0], [107.045097, 25.0], [108.015999, 42.0], [109.021301, 81.0], [111.000702, 18.0], [111.036598, 156.0], [113.015602, 290.0], [116.916603, 27.0], [123.029503, 116.0], [124.025597, 28.0], [125.0093, 744.0], [126.012901, 41.0], [127.025299, 28.0], [135.030396, 44.0], [137.0103, 171.0], [151.026993, 42.0], [153.042801, 39.0], [155.021393, 40.0], [167.023697, 151.0], [179.024307, 206.0], [180.027603, 24.0], [185.035797, 56.0], [197.037003, 83.0], [203.047501, 659.0], [204.052399, 43.0], [209.038895, 36.0], [269.066193, 60.0], [287.076385, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 574.4967 Da; putative annotation: N/A; putative formula: C37H66O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352188", "EXTRACTSCAN": "30649", "SCANS": "30649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6390000000-a110570f8a6306be68ff"}, "peaks": [[57.033501, 18.0], [59.012699, 196.0], [68.994499, 25.0], [71.012802, 151.0], [72.991997, 63.0], [73.028297, 16.0], [75.007698, 258.0], [85.028397, 245.0], [86.031601, 11.0], [87.007599, 68.0], [89.0233, 63.0], [95.012703, 71.0], [99.007698, 135.0], [101.023102, 22.0], [103.002602, 45.0], [112.984596, 34.0], [113.0233, 403.0], [114.026398, 23.0], [115.002403, 33.0], [117.018204, 47.0], [129.018295, 27.0], [157.013107, 22.0], [175.0242, 62.0], [193.0345, 19.0], [205.070496, 14.0], [231.049896, 13.0], [249.0616, 49.0], [253.217194, 47.0], [255.232803, 999.0], [256.236115, 192.0], [257.236786, 11.0], [279.232788, 468.0], [280.236511, 95.0], [281.247803, 74.0], [282.252411, 13.0], [303.279114, 13.0], [505.301392, 43.0], [506.302887, 20.0], [529.305725, 14.0], [767.532227, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 138.0683 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352189", "EXTRACTSCAN": "30650", "SCANS": "30650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9526000000-5ee79b10447ba24d07e8"}, "peaks": [[59.012901, 360.0], [69.033302, 149.0], [71.012802, 316.0], [72.992104, 392.0], [73.028503, 476.0], [75.007599, 213.0], [81.033096, 156.0], [83.049202, 106.0], [85.028603, 446.0], [87.007797, 752.0], [87.044098, 131.0], [89.023499, 119.0], [95.048897, 108.0], [97.028397, 221.0], [99.043999, 304.0], [101.023201, 278.0], [101.059799, 115.0], [109.028297, 127.0], [110.023598, 94.0], [111.044098, 107.0], [112.039101, 105.0], [113.023399, 248.0], [113.059898, 101.0], [122.060501, 89.0], [123.0439, 155.0], [125.059402, 140.0], [127.038803, 142.0], [131.033997, 97.0], [137.059601, 166.0], [138.054993, 140.0], [139.075394, 114.0], [143.034195, 91.0], [145.050095, 148.0], [218.118301, 149.0], [220.207504, 274.0], [220.233307, 143.0], [245.094406, 113.0], [261.123901, 118.0], [262.147095, 104.0], [287.1026, 170.0], [287.139008, 125.0], [303.153412, 113.0], [305.110107, 417.0], [305.149109, 235.0], [313.091888, 91.0], [313.129303, 146.0], [331.097809, 122.0], [331.137512, 196.0], [349.096893, 925.0], [349.144714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Yohimbic acid (delta mass: 45.9786 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_88:scan:1696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352190", "EXTRACTSCAN": "30651", "SCANS": "30651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-0029000000-329dbd37e6b91a500a77"}, "peaks": [[134.228607, 13.0], [148.912598, 16.0], [151.002197, 17.0], [163.094299, 13.0], [177.101501, 12.0], [183.337997, 15.0], [188.903397, 24.0], [195.315598, 23.0], [197.182098, 13.0], [217.272293, 39.0], [221.094101, 34.0], [235.211105, 48.0], [236.095398, 13.0], [237.314407, 14.0], [239.1465, 29.0], [247.222595, 42.0], [251.124207, 17.0], [253.033997, 25.0], [259.269196, 14.0], [261.299988, 37.0], [265.105804, 56.0], [267.140106, 23.0], [268.977692, 16.0], [271.050507, 38.0], [279.047211, 189.0], [281.206299, 49.0], [291.15509, 28.0], [293.097412, 13.0], [295.250488, 33.0], [297.120209, 170.0], [303.225891, 27.0], [305.116913, 19.0], [308.961212, 132.0], [311.150085, 27.0], [313.112793, 16.0], [320.969604, 27.0], [323.150696, 333.0], [325.103912, 43.0], [334.99881, 29.0], [339.17511, 63.0], [341.154114, 999.0], [347.236511, 21.0], [349.108307, 69.0], [353.0383, 72.0], [355.217285, 18.0], [357.174591, 23.0], [363.655487, 23.0], [367.133301, 839.0], [368.111115, 18.0], [368.85141, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 186.0498 Da; putative annotation: N/A; putative formula: C4H6N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_43LM_BESC-388-Clat-LM_1_Rg70to1050-CE102040-leaf-S1_Run53:scan:3990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352191", "EXTRACTSCAN": "30652", "SCANS": "30652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4792000000-5784988e7164f7a8e8e2"}, "peaks": [[52.644798, 19.0], [59.013199, 72.0], [67.8563, 20.0], [71.013397, 103.0], [71.585098, 18.0], [77.193298, 24.0], [85.029099, 18.0], [88.162697, 20.0], [89.0243, 221.0], [101.024399, 128.0], [108.647301, 23.0], [113.0243, 75.0], [119.035004, 73.0], [121.050697, 110.0], [129.041901, 150.0], [132.624695, 22.0], [137.690201, 29.0], [141.016403, 34.0], [161.045502, 98.0], [179.056305, 88.0], [283.103302, 999.0], [283.264404, 29.0], [305.0849, 106.0], [365.10611, 81.0], [365.146088, 28.0], [365.266907, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 216.1515 Da; putative annotation: Curcumenol; putative formula: C15H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ128_neg_1:scan:3591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352192", "EXTRACTSCAN": "30653", "SCANS": "30653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9443400000-0259431b07025caeb0ae"}, "peaks": [[57.0336, 386.0], [59.012901, 999.0], [71.013, 151.0], [72.992203, 253.0], [73.028397, 178.0], [78.918098, 222.0], [79.956398, 173.0], [80.964401, 203.0], [83.0495, 143.0], [85.028603, 191.0], [87.007599, 240.0], [87.043999, 145.0], [93.946999, 130.0], [96.959099, 442.0], [103.806396, 123.0], [120.113602, 141.0], [123.044601, 140.0], [123.080299, 161.0], [127.942497, 134.0], [135.081604, 134.0], [137.096497, 142.0], [149.096298, 138.0], [153.450806, 121.0], [156.910004, 145.0], [158.658707, 129.0], [163.076996, 136.0], [177.092407, 165.0], [179.890793, 131.0], [194.838196, 139.0], [225.194702, 330.0], [230.401398, 140.0], [231.176102, 142.0], [233.155396, 146.0], [259.170685, 243.0], [259.205811, 156.0], [277.182587, 272.0], [277.218292, 185.0], [285.186188, 229.0], [289.181702, 142.0], [299.12851, 145.0], [303.196899, 153.0], [321.207703, 301.0], [347.224701, 201.0], [365.196014, 511.0], [365.239685, 272.0], [373.16571, 256.0], [405.35141, 139.0], [409.141113, 526.0], [409.181702, 387.0], [409.225403, 721.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydropyran-4-one (delta mass: 115.9934 Da; putative annotation: N/A; putative formula: C4H4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZD3-0803-NEG:scan:2364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352193", "EXTRACTSCAN": "30654", "SCANS": "30654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0926300000-0de0d719eb7377693aba"}, "peaks": [[112.041, 108.0], [115.003403, 178.0], [116.010101, 165.0], [128.031998, 159.0], [129.036407, 87.0], [138.987701, 60.0], [143.046204, 333.0], [144.046707, 122.0], [148.990997, 218.0], [149.992798, 94.0], [150.000595, 62.0], [161.013702, 65.0], [211.091797, 148.0], [255.087296, 81.0], [272.083099, 104.0], [273.084686, 63.0], [273.098694, 63.0], [289.077606, 87.0], [306.087494, 134.0], [307.082794, 999.0], [423.082214, 315.0], [423.093689, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 36.9446 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ101:scan:5431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352194", "EXTRACTSCAN": "30655", "SCANS": "30655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-0930000000-cf9250a2904ab8d00946"}, "peaks": [[58.4776, 55.0], [58.4781, 58.0], [58.478699, 48.0], [63.222099, 51.0], [63.222698, 59.0], [63.223301, 50.0], [101.879898, 52.0], [101.881104, 65.0], [101.882401, 59.0], [118.990196, 89.0], [118.991699, 155.0], [118.993301, 193.0], [118.994797, 146.0], [118.996399, 54.0], [133.632507, 56.0], [133.634399, 82.0], [133.6362, 84.0], [133.638107, 59.0], [138.142899, 44.0], [138.144897, 66.0], [138.146805, 68.0], [138.148804, 49.0], [149.058395, 43.0], [149.060593, 70.0], [149.062805, 75.0], [149.064896, 53.0], [162.889206, 39.0], [162.891693, 66.0], [162.894196, 76.0], [162.896698, 60.0], [162.973801, 51.0], [162.976303, 228.0], [162.978806, 553.0], [162.981293, 902.0], [162.983795, 999.0], [162.986298, 686.0], [162.9888, 360.0], [162.991302, 108.0], [170.021606, 58.0], [170.024307, 70.0], [170.026901, 62.0], [170.029602, 39.0], [206.9608, 51.0], [206.964401, 223.0], [206.968002, 440.0], [206.971603, 645.0], [206.975098, 571.0], [206.978699, 348.0], [206.9823, 143.0], [206.985901, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 617.4274 Da; putative annotation: N/A; putative formula: C33H51N11O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.463000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352195", "EXTRACTSCAN": "30656", "SCANS": "30656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9710001000-6dd086517a482d1825a8"}, "peaks": [[59.012901, 281.0], [67.412903, 95.0], [70.3741, 92.0], [71.012802, 685.0], [72.615196, 81.0], [72.992104, 318.0], [73.018898, 78.0], [73.479401, 86.0], [76.726601, 97.0], [76.740997, 101.0], [80.2696, 90.0], [80.285797, 105.0], [80.311501, 94.0], [80.964203, 373.0], [82.514603, 125.0], [84.064697, 100.0], [85.028503, 664.0], [87.007797, 267.0], [89.023399, 113.0], [99.007797, 111.0], [103.072304, 115.0], [113.023499, 999.0], [116.357101, 91.0], [124.613403, 94.0], [133.013596, 252.0], [135.970306, 173.0], [142.072601, 86.0], [152.203598, 95.0], [153.0168, 114.0], [154.995499, 810.0], [155.999496, 82.0], [164.985901, 117.0], [165.459106, 112.0], [175.024399, 118.0], [179.050903, 99.0], [197.585007, 94.0], [214.708694, 112.0], [215.017899, 96.0], [225.007706, 267.0], [375.035187, 94.0], [381.637299, 94.0], [413.092987, 101.0], [469.947998, 106.0], [674.48877, 459.0], [675.491394, 123.0], [696.465088, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 675.1717 Da; putative annotation: N/A; putative formula: C35H37N3O3S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:731_SPC-WM_n:scan:6622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352196", "EXTRACTSCAN": "30657", "SCANS": "30657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-a5072c7a7a7fa783e0c8"}, "peaks": [[85.028503, 70.0], [87.007896, 90.0], [89.017799, 82.0], [89.023598, 999.0], [95.0131, 65.0], [101.023598, 853.0], [113.023697, 472.0], [119.034103, 262.0], [131.034607, 47.0], [143.033707, 103.0], [145.158905, 50.0], [161.045395, 84.0], [179.055206, 41.0], [211.370804, 46.0], [305.029114, 92.0], [365.341614, 82.0], [390.37439, 93.0], [507.020905, 46.0], [511.918701, 42.0], [553.315125, 42.0], [646.612976, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 679.665 Da; putative annotation: N/A; putative formula: C40H85N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.721000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:806_SFG-WM_n:scan:6377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352197", "EXTRACTSCAN": "30658", "SCANS": "30658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-5911002000-b7797e9916831e625d38"}, "peaks": [[75.614403, 11.0], [78.958099, 61.0], [83.0131, 24.0], [85.028702, 76.0], [87.008003, 45.0], [88.039299, 15.0], [89.016998, 26.0], [89.023499, 999.0], [95.013, 43.0], [101.023399, 841.0], [101.0345, 14.0], [105.760803, 11.0], [112.584602, 12.0], [113.023499, 386.0], [119.033897, 303.0], [131.034103, 50.0], [143.034195, 76.0], [149.044907, 29.0], [152.994797, 15.0], [154.126602, 14.0], [158.145599, 12.0], [161.044907, 48.0], [168.042404, 166.0], [179.055206, 76.0], [182.819, 11.0], [185.4664, 11.0], [215.8125, 22.0], [215.832993, 19.0], [239.238297, 56.0], [278.248199, 15.0], [280.264099, 141.0], [281.247986, 18.0], [290.251587, 15.0], [305.032288, 14.0], [308.259399, 43.0], [323.331604, 121.0], [351.3255, 30.0], [353.34259, 50.0], [369.337189, 82.0], [394.368011, 114.0], [422.368011, 18.0], [423.370911, 14.0], [475.102112, 13.0], [519.623718, 12.0], [604.598877, 17.0], [632.597778, 509.0], [633.596191, 15.0], [650.609497, 102.0], [798.658875, 156.0], [812.654724, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 478.1268 Da; putative annotation: N/A; putative formula: C29H23N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_17:scan:1271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352198", "EXTRACTSCAN": "30659", "SCANS": "30659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgi-3429001000-df3dbaab04ed102e9031"}, "peaks": [[56.269199, 30.0], [57.167301, 24.0], [59.012402, 421.0], [60.3843, 30.0], [71.012398, 234.0], [73.027901, 281.0], [85.028099, 98.0], [87.0075, 88.0], [87.0438, 49.0], [89.023003, 136.0], [101.023201, 343.0], [103.038597, 176.0], [109.494904, 34.0], [115.038803, 217.0], [117.4515, 33.0], [119.033302, 49.0], [124.866699, 36.0], [125.023201, 44.0], [127.039703, 40.0], [129.563004, 32.0], [131.033707, 257.0], [143.033707, 347.0], [145.049301, 57.0], [163.060104, 117.0], [205.071304, 339.0], [238.779404, 34.0], [281.045593, 40.0], [282.053589, 247.0], [293.045013, 236.0], [300.40451, 33.0], [307.062012, 92.0], [314.043396, 192.0], [321.076111, 70.0], [322.082886, 57.0], [323.091614, 113.0], [333.077301, 999.0], [335.093994, 86.0], [347.094086, 44.0], [350.07959, 851.0], [351.087402, 987.0], [363.087585, 44.0], [390.874207, 34.0], [393.098114, 79.0], [659.199585, 432.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 152.0837 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:926", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352199", "EXTRACTSCAN": "30660", "SCANS": "30660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9615000000-f2aa23362350d5d99ffd"}, "peaks": [[57.033699, 141.0], [59.012798, 342.0], [69.0336, 108.0], [71.012901, 270.0], [72.992203, 220.0], [73.028297, 262.0], [75.007698, 348.0], [83.012604, 73.0], [83.049004, 110.0], [85.028603, 271.0], [87.007896, 226.0], [87.0439, 132.0], [97.028397, 170.0], [97.064598, 66.0], [99.044197, 245.0], [101.023499, 172.0], [107.049202, 84.0], [109.028198, 81.0], [109.064598, 63.0], [110.0242, 67.0], [111.043999, 86.0], [113.023499, 136.0], [113.059898, 100.0], [115.039398, 106.0], [123.044296, 96.0], [124.039001, 84.0], [125.023102, 92.0], [125.059799, 166.0], [127.0392, 130.0], [137.059494, 91.0], [139.039093, 62.0], [143.034302, 91.0], [145.050201, 78.0], [149.059998, 108.0], [151.075699, 76.0], [153.055206, 81.0], [165.054092, 65.0], [168.052597, 72.0], [179.070007, 64.0], [220.721893, 296.0], [271.137787, 82.0], [301.120605, 103.0], [315.133789, 97.0], [333.101593, 79.0], [333.144806, 161.0], [341.124786, 158.0], [345.111786, 67.0], [359.128113, 103.0], [377.138397, 999.0], [377.184814, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3,4-Dimethoxybenzyl)-5-methyl-2,4-imidazolidinedione (delta mass: 66.0205 Da; putative annotation: N/A; putative formula: C3H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_65LM_BESC-845-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run249:scan:1649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352200", "EXTRACTSCAN": "30661", "SCANS": "30661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-3950000000-2b32611b88eb05b0617e"}, "peaks": [[59.013599, 271.0], [60.226002, 21.0], [60.759899, 19.0], [62.764599, 18.0], [69.849197, 19.0], [71.013702, 129.0], [72.456596, 21.0], [83.013802, 54.0], [85.029404, 44.0], [89.0243, 195.0], [93.034401, 247.0], [101.024399, 81.0], [107.050201, 24.0], [109.029602, 50.0], [111.025497, 20.0], [113.0243, 61.0], [117.0345, 50.0], [119.035004, 77.0], [120.888603, 21.0], [121.029503, 999.0], [123.045197, 130.0], [124.316597, 23.0], [133.029404, 48.0], [135.045395, 45.0], [138.836502, 22.0], [143.050293, 101.0], [145.066101, 45.0], [147.044907, 22.0], [158.052002, 24.0], [161.0457, 47.0], [167.035004, 47.0], [169.128601, 21.0], [171.045105, 72.0], [173.061005, 65.0], [173.497894, 77.0], [179.056198, 59.0], [183.045105, 38.0], [189.056107, 35.0], [198.0327, 39.0], [199.040298, 104.0], [201.055603, 67.0], [202.078796, 691.0], [217.050705, 428.0], [218.059296, 32.0], [219.066498, 78.0], [225.826401, 25.0], [283.103699, 65.0], [329.103607, 157.0], [329.123291, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1325.2529 Da; putative annotation: N/A; putative formula: C82H156N12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1504.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:7134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352201", "EXTRACTSCAN": "30662", "SCANS": "30662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5902000000-c35d72de03ac8073a3fb"}, "peaks": [[81.541, 104.0], [89.023499, 999.0], [90.495796, 81.0], [101.0233, 694.0], [113.023102, 336.0], [114.4133, 98.0], [119.033798, 286.0], [126.038002, 86.0], [131.034897, 120.0], [143.034103, 92.0], [157.735306, 82.0], [161.044495, 118.0], [179.053299, 86.0], [193.443405, 79.0], [251.036606, 106.0], [305.019897, 144.0], [305.056488, 220.0], [312.271912, 90.0], [374.832489, 110.0], [453.987488, 90.0], [594.778198, 121.0], [648.630493, 122.0], [811.675415, 140.0], [948.715393, 114.0], [1216.408813, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 30.0 eV (delta mass: 104.0329 Da; putative annotation: N/A; putative formula: CH4N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T5.30.HWS3_neg:scan:3004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352202", "EXTRACTSCAN": "30663", "SCANS": "30663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1490200000-795e812c7ad56e83566b"}, "peaks": [[71.012299, 12.0], [85.028999, 22.0], [89.024002, 79.0], [91.055702, 113.0], [92.058098, 11.0], [101.023903, 43.0], [113.023903, 29.0], [117.034401, 14.0], [119.035698, 65.0], [121.029701, 56.0], [121.051201, 34.0], [125.0243, 105.0], [135.044907, 197.0], [136.047699, 12.0], [149.0242, 13.0], [151.004196, 20.0], [161.044907, 21.0], [173.059799, 11.0], [179.056, 12.0], [215.071701, 11.0], [259.06131, 47.0], [265.093109, 59.0], [269.045593, 62.0], [270.049194, 21.0], [283.103088, 999.0], [284.107513, 90.0], [285.109589, 21.0], [287.056488, 73.0], [342.059113, 11.0], [400.152588, 26.0], [401.14621, 335.0], [402.149414, 77.0], [403.195801, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 334.1058 Da; putative annotation: N/A; putative formula: C20H19N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:1063", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352203", "EXTRACTSCAN": "30664", "SCANS": "30664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05i9-9720010000-d95af81983783c4c08a4"}, "peaks": [[57.033699, 354.0], [59.013, 671.0], [71.013, 239.0], [72.992203, 628.0], [73.028603, 353.0], [75.007797, 209.0], [83.0494, 191.0], [85.028603, 472.0], [87.007896, 400.0], [96.959297, 514.0], [97.028503, 267.0], [97.065201, 214.0], [99.007896, 288.0], [109.065201, 219.0], [111.044403, 324.0], [113.0233, 331.0], [116.9282, 210.0], [119.049599, 206.0], [123.0448, 292.0], [123.080498, 187.0], [125.023499, 279.0], [125.060204, 333.0], [135.788498, 166.0], [137.060806, 210.0], [147.081207, 260.0], [149.060394, 245.0], [163.076004, 204.0], [167.071793, 215.0], [191.547104, 174.0], [220.232498, 326.0], [220.258301, 594.0], [252.049805, 156.0], [333.094696, 179.0], [339.764496, 164.0], [483.153809, 309.0], [527.142578, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 114.1366 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14359:scan:878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352204", "EXTRACTSCAN": "30665", "SCANS": "30665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1790000000-8749e7b72c7347952e29"}, "peaks": [[65.248901, 43.0], [73.367401, 42.0], [79.028297, 102.0], [82.005302, 77.0], [93.034203, 92.0], [96.959, 62.0], [99.080299, 67.0], [102.933701, 82.0], [107.013901, 63.0], [109.181999, 72.0], [112.9375, 104.0], [114.190598, 48.0], [116.946701, 57.0], [119.113701, 48.0], [122.9123, 110.0], [125.024597, 274.0], [140.080307, 112.0], [140.925201, 90.0], [143.030502, 80.0], [151.006302, 57.0], [153.021301, 95.0], [154.894394, 154.0], [161.097107, 85.0], [166.082108, 89.0], [168.072205, 75.0], [177.092804, 100.0], [179.105698, 55.0], [181.162598, 89.0], [181.936996, 57.0], [192.112701, 63.0], [195.167099, 127.0], [196.178604, 58.0], [197.151398, 48.0], [207.134995, 70.0], [208.142593, 147.0], [210.089005, 232.0], [211.095901, 48.0], [223.138107, 112.0], [223.170105, 999.0], [223.957306, 48.0], [224.173294, 231.0], [224.3367, 47.0], [224.690994, 50.0], [224.936005, 43.0], [241.050507, 82.0], [248.007294, 68.0], [250.1604, 82.0], [266.951111, 94.0], [267.121796, 97.0], [267.161804, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-indol-4-ol (delta mass: 17.0145 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "149.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081804:20151016_pHILIC___NEG_MSMS_KZ_RootExu_6wk_3_of_4_MeOHExt__Run33:scan:600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352205", "EXTRACTSCAN": "30666", "SCANS": "30666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-07cd577828b9fcd6dcb6"}, "peaks": [[59.0126, 13.0], [103.054001, 43.0], [103.955399, 11.0], [105.953598, 52.0], [106.064903, 30.0], [107.049004, 72.0], [121.028198, 99.0], [122.059601, 14.0], [130.041306, 277.0], [131.049103, 999.0], [132.052505, 99.0], [148.048294, 11.0], [148.0755, 10.0], [149.023697, 76.0], [149.059799, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 227.9725 Da; putative annotation: N/A; putative formula: C8H4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_OLD_NEG:scan:3379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352206", "EXTRACTSCAN": "30667", "SCANS": "30667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1619000000-3232a3f31485ec519afc"}, "peaks": [[63.022598, 53.0], [65.0019, 116.0], [83.012398, 39.0], [93.033096, 61.0], [107.012398, 106.0], [109.027901, 56.0], [110.892303, 27.0], [114.001602, 31.0], [121.027901, 104.0], [151.002197, 333.0], [153.018204, 62.0], [164.147598, 28.0], [165.034897, 30.0], [169.013397, 29.0], [177.053604, 52.0], [178.997192, 85.0], [215.262299, 28.0], [217.050003, 41.0], [233.080307, 38.0], [261.076904, 78.0], [300.999115, 231.0], [301.034607, 999.0], [301.060211, 17.0], [380.991791, 51.0], [381.116608, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 448.1867 Da; putative annotation: N/A; putative formula: C24H28N6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-1-E157_IR002_102:scan:2700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352207", "EXTRACTSCAN": "30668", "SCANS": "30668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-9225f9f51183cd28cad8"}, "peaks": [[57.832901, 110.0], [59.012199, 146.0], [71.012398, 999.0], [71.015602, 142.0], [73.027802, 157.0], [74.097702, 133.0], [83.012497, 149.0], [83.058502, 115.0], [84.587502, 115.0], [85.027901, 576.0], [101.022598, 302.0], [113.023102, 156.0], [125.026802, 122.0], [136.172195, 116.0], [145.0457, 116.0], [189.377197, 130.0], [255.211899, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 213.1019 Da; putative annotation: N/A; putative formula: C11H11N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098431_n:scan:3415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352208", "EXTRACTSCAN": "30669", "SCANS": "30669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0api-5910000000-992320ea9e73a0d96ecb"}, "peaks": [[53.1283, 158.0], [65.013, 220.0], [66.008202, 172.0], [74.166801, 189.0], [76.953102, 151.0], [79.028, 152.0], [89.145203, 142.0], [106.039703, 999.0], [114.877899, 205.0], [131.035507, 163.0], [132.216995, 171.0], [133.050797, 168.0], [168.944504, 161.0], [223.357605, 154.0], [282.581787, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 336.1225 Da; putative annotation: N/A; putative formula: C11H24N6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B4:scan:2096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352209", "EXTRACTSCAN": "30670", "SCANS": "30670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-9843800000-52fbe7ee7f31bf8ab593"}, "peaks": [[57.034801, 153.0], [59.014, 273.0], [72.993301, 252.0], [73.029701, 143.0], [80.965698, 107.0], [83.050598, 88.0], [85.0299, 107.0], [87.009003, 220.0], [87.045502, 76.0], [95.050598, 81.0], [96.960602, 76.0], [99.009201, 78.0], [99.045601, 91.0], [101.025002, 74.0], [109.066597, 93.0], [111.045799, 116.0], [113.024803, 129.0], [115.040604, 82.0], [116.9291, 75.0], [121.066704, 89.0], [123.045502, 75.0], [125.024902, 84.0], [125.061302, 100.0], [135.082306, 77.0], [137.061493, 109.0], [147.082794, 88.0], [151.077103, 112.0], [175.113602, 82.0], [177.092606, 78.0], [187.113998, 102.0], [189.092606, 76.0], [203.108902, 75.0], [205.124207, 84.0], [217.123795, 75.0], [231.139999, 127.0], [231.176605, 92.0], [257.155304, 136.0], [275.129303, 79.0], [275.166107, 177.0], [301.145691, 115.0], [319.156708, 192.0], [337.167389, 83.0], [363.142395, 152.0], [363.186798, 89.0], [381.157013, 120.0], [407.128693, 180.0], [425.139191, 205.0], [451.125305, 231.0], [469.137787, 999.0], [469.330109, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ADENOSINE (delta mass: 44.0259 Da; putative annotation: N/A; putative formula: C2H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:3235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352210", "EXTRACTSCAN": "30671", "SCANS": "30671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-9710000000-86fbe5340bced7f858d6"}, "peaks": [[43.020302, 123.0], [44.999599, 123.0], [55.016701, 106.0], [58.028702, 106.0], [59.011299, 817.0], [59.460201, 106.0], [59.8564, 106.0], [61.986599, 123.0], [71.012199, 247.0], [71.995003, 106.0], [83.006699, 123.0], [84.012199, 106.0], [88.009399, 106.0], [89.020897, 999.0], [90.027496, 106.0], [100.040398, 494.0], [101.022499, 494.0], [113.017998, 106.0], [119.033401, 370.0], [122.034302, 106.0], [129.013596, 106.0], [136.093506, 106.0], [142.047897, 123.0], [148.042694, 106.0], [170.996307, 106.0], [178.045395, 106.0], [179.098999, 106.0], [181.081207, 106.0], [192.077698, 106.0], [193.060593, 106.0], [208.101303, 106.0], [214.970993, 106.0], [220.176193, 106.0], [237.980698, 106.0], [265.98999, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304975 Harmane (delta mass: 152.1054 Da; putative annotation: N/A; putative formula: C7H12N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:1:scan:3205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352211", "EXTRACTSCAN": "30672", "SCANS": "30672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-d17dd9d71cd12bf62c59"}, "peaks": [[58.966301, 18.0], [64.204102, 19.0], [65.966499, 21.0], [79.496902, 20.0], [99.300499, 24.0], [113.346298, 20.0], [127.543999, 21.0], [140.6548, 19.0], [165.054901, 34.0], [179.070099, 48.0], [180.078705, 999.0], [181.086105, 135.0], [202.9142, 24.0], [205.123306, 38.0], [306.171509, 83.0], [333.177185, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 35.0777 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Pre:scan:9895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352212", "EXTRACTSCAN": "30673", "SCANS": "30673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9400000000-5b9ee23fe5fab712494a"}, "peaks": [[51.261398, 125.0], [52.0886, 132.0], [53.129299, 152.0], [55.374699, 138.0], [58.7225, 161.0], [59.013199, 727.0], [69.519699, 152.0], [71.013298, 482.0], [75.856201, 167.0], [77.052696, 180.0], [77.164398, 175.0], [77.681602, 169.0], [78.523804, 169.0], [79.1035, 197.0], [88.155403, 168.0], [89.024101, 999.0], [89.934898, 152.0], [90.941902, 154.0], [91.9142, 345.0], [93.432602, 173.0], [96.604401, 187.0], [101.0243, 506.0], [113.024696, 260.0], [119.035004, 429.0], [137.386093, 176.0], [155.994904, 175.0], [164.962006, 169.0], [165.115997, 173.0], [166.942902, 167.0], [169.002106, 162.0], [174.955994, 221.0], [195.894501, 174.0], [204.361694, 200.0], [251.919205, 189.0], [370.162415, 185.0], [376.950012, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 532.142 Da; putative annotation: N/A; putative formula: C27H24N4O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A45M_NEG_MS2_rep1:scan:1001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352213", "EXTRACTSCAN": "30674", "SCANS": "30674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9510000000-320bf08e749d81f62f5a"}, "peaks": [[51.167099, 35.0], [51.435799, 35.0], [59.013599, 151.0], [71.013802, 183.0], [78.959099, 292.0], [83.013702, 83.0], [83.028, 42.0], [85.029503, 201.0], [87.008904, 196.0], [89.024498, 80.0], [96.960098, 999.0], [96.969498, 184.0], [97.029602, 67.0], [100.040398, 55.0], [101.0243, 135.0], [103.003601, 219.0], [106.000099, 43.0], [111.216904, 39.0], [113.024399, 430.0], [125.0243, 61.0], [129.019608, 91.0], [139.003998, 49.0], [143.034897, 88.0], [147.054092, 44.0], [147.207794, 43.0], [152.049805, 48.0], [154.169296, 40.0], [161.045197, 52.0], [164.5867, 42.0], [182.232697, 43.0], [215.556503, 247.0], [231.819504, 44.0], [299.389587, 41.0], [304.121185, 87.0], [315.712585, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 67.9883 Da; putative annotation: N/A; putative formula: C3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096989_n:scan:117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352214", "EXTRACTSCAN": "30675", "SCANS": "30675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-9830000000-e99433f3ef05e9a79f49"}, "peaks": [[59.012299, 163.0], [61.986698, 71.0], [71.012199, 213.0], [72.991302, 76.0], [73.028, 194.0], [75.007103, 111.0], [78.957497, 372.0], [83.0121, 67.0], [87.007401, 62.0], [89.022903, 174.0], [94.923302, 44.0], [94.979301, 142.0], [96.958504, 97.0], [96.968102, 999.0], [97.027702, 102.0], [101.022903, 270.0], [105.017799, 140.0], [110.788803, 41.0], [111.104202, 42.0], [112.984299, 55.0], [113.023102, 211.0], [115.019203, 95.0], [119.033699, 122.0], [124.434998, 40.0], [125.022499, 51.0], [126.999802, 171.0], [129.018295, 45.0], [131.0336, 58.0], [138.999893, 105.0], [141.0159, 140.0], [143.033798, 110.0], [149.044495, 56.0], [153.003906, 39.0], [161.044098, 103.0], [179.054901, 58.0], [180.998505, 54.0], [186.938705, 389.0], [187.022705, 43.0], [187.041397, 166.0], [204.966705, 123.0], [205.052795, 51.0], [221.066299, 381.0], [247.063705, 61.0], [260.885101, 65.0], [272.967407, 66.0], [277.075287, 55.0], [289.055389, 222.0], [319.084503, 130.0], [341.108612, 133.0], [409.115814, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 95.0392 Da; putative annotation: N/A; putative formula: C5H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C4_Hilic_neg:scan:1287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352215", "EXTRACTSCAN": "30676", "SCANS": "30676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9830000000-299cc374c23ad0c22b65"}, "peaks": [[61.989399, 437.0], [65.0149, 27.0], [66.000702, 94.0], [71.014, 91.0], [71.019997, 21.0], [72.992401, 21.0], [73.031197, 28.0], [80.055199, 74.0], [84.046997, 190.0], [87.012199, 31.0], [89.0252, 999.0], [94.0308, 32.0], [96.047798, 49.0], [98.026901, 49.0], [98.065102, 66.0], [100.037804, 207.0], [109.042297, 52.0], [111.052002, 35.0], [112.044098, 70.0], [114.054199, 18.0], [116.036797, 71.0], [119.0401, 72.0], [120.041801, 54.0], [120.994003, 109.0], [130.089493, 246.0], [132.048798, 247.0], [134.035599, 19.0], [134.055099, 58.0], [138.057602, 19.0], [138.070801, 19.0], [140.038101, 29.0], [142.052094, 59.0], [144.0345, 80.0], [146.033997, 20.0], [147.034195, 100.0], [154.041595, 103.0], [154.053802, 41.0], [158.034393, 219.0], [162.032394, 63.0], [170.046707, 22.0], [178.053894, 22.0], [202.0625, 118.0], [202.076797, 71.0], [226.042206, 50.0], [232.091003, 151.0], [274.066315, 274.0], [274.092712, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 132.0577 Da; putative annotation: N/A; putative formula: C9H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352216", "EXTRACTSCAN": "30677", "SCANS": "30677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9600300000-2d7db7819d9110990b69"}, "peaks": [[57.033501, 375.0], [59.012699, 724.0], [69.033401, 171.0], [71.012703, 603.0], [72.991997, 691.0], [73.028503, 757.0], [75.007797, 636.0], [81.0336, 176.0], [83.012901, 153.0], [83.049004, 314.0], [85.028503, 531.0], [87.0075, 510.0], [87.044098, 154.0], [89.023499, 325.0], [95.012497, 133.0], [97.028297, 383.0], [99.007698, 295.0], [99.044296, 297.0], [101.023201, 462.0], [107.048698, 159.0], [109.028297, 316.0], [109.065399, 144.0], [111.007103, 150.0], [111.044098, 253.0], [113.023499, 287.0], [115.039398, 300.0], [115.919899, 133.0], [117.018402, 154.0], [123.044403, 161.0], [125.023499, 134.0], [125.0597, 312.0], [127.038597, 211.0], [129.054901, 136.0], [131.0336, 138.0], [137.059998, 262.0], [139.0392, 184.0], [141.055206, 185.0], [149.059601, 157.0], [153.054092, 218.0], [162.837906, 230.0], [163.074799, 232.0], [165.055099, 161.0], [167.070602, 159.0], [175.074905, 129.0], [209.080307, 131.0], [225.764603, 196.0], [401.218811, 707.0], [457.171692, 156.0], [475.182404, 999.0], [475.254395, 633.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 77.2101 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:E81-2:scan:2951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352217", "EXTRACTSCAN": "30678", "SCANS": "30678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-5961000000-627a2e2479f2bb878988"}, "peaks": [[58.257198, 68.0], [58.912102, 87.0], [61.516998, 66.0], [61.875702, 66.0], [66.733398, 62.0], [69.944901, 65.0], [76.205399, 74.0], [78.132797, 83.0], [78.643204, 66.0], [89.024597, 140.0], [94.093903, 80.0], [97.705299, 69.0], [100.852402, 75.0], [101.024498, 89.0], [101.222099, 67.0], [104.930199, 69.0], [111.037498, 78.0], [119.034897, 163.0], [152.419205, 79.0], [179.056396, 999.0], [210.704803, 647.0], [220.000595, 83.0], [221.066803, 97.0], [232.198502, 83.0], [263.077209, 131.0], [271.947815, 75.0], [303.44751, 130.0], [363.521393, 76.0], [412.421295, 79.0], [418.110596, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 131.0499 Da; putative annotation: N/A; putative formula: C7H5N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d-14:scan:3079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352218", "EXTRACTSCAN": "30679", "SCANS": "30679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-7941000000-bd9ef8c9a48a2b93c963"}, "peaks": [[52.060398, 136.0], [54.009102, 141.0], [58.6213, 121.0], [62.0653, 157.0], [65.013199, 283.0], [66.008499, 321.0], [75.229599, 159.0], [80.936996, 150.0], [88.266602, 162.0], [94.525101, 151.0], [106.039803, 999.0], [121.836304, 147.0], [130.040802, 196.0], [131.035202, 234.0], [145.049896, 209.0], [157.996002, 184.0], [196.063293, 201.0], [208.931305, 171.0], [210.079407, 232.0], [212.199707, 173.0], [222.078796, 256.0], [263.082092, 231.0], [302.117493, 193.0], [329.130096, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose 6-phosphate (delta mass: 74.0385 Da; putative annotation: N/A; putative formula: C2H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D006d0:scan:123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352219", "EXTRACTSCAN": "30680", "SCANS": "30680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9512000000-f6cf96932594792f6d91"}, "peaks": [[50.578999, 41.0], [62.6213, 44.0], [71.012604, 45.0], [72.2789, 46.0], [78.957703, 999.0], [87.007301, 66.0], [92.926804, 434.0], [94.924004, 97.0], [96.9683, 414.0], [100.399399, 46.0], [110.9841, 172.0], [136.916397, 55.0], [138.920303, 55.0], [145.097397, 65.0], [151.025497, 53.0], [152.994797, 399.0], [154.927597, 80.0], [171.005798, 117.0], [180.906494, 68.0], [180.921402, 92.0], [197.021805, 79.0], [241.012299, 178.0], [260.891693, 126.0], [278.859314, 81.0], [296.857513, 51.0], [300.866699, 90.0], [314.883698, 94.0], [333.059692, 319.0], [333.093201, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[3-[3-Hydroxy-4-(4-hydroxyphenyl)-2,5-dimethoxyphenyl]-5-oxo-2H-furan-2-yl]acetic acid (delta mass: 60.0231 Da; putative annotation: N/A; putative formula: CH5N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:2712", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352220", "EXTRACTSCAN": "30681", "SCANS": "30681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f92-2429600000-03c3ca123aea51190f15"}, "peaks": [[58.1381, 36.0], [59.747101, 33.0], [61.533798, 28.0], [61.9869, 54.0], [64.530403, 31.0], [66.009499, 28.0], [73.195702, 29.0], [80.963799, 254.0], [92.661201, 76.0], [93.492203, 32.0], [99.007698, 34.0], [114.054901, 58.0], [116.070801, 67.0], [121.028297, 167.0], [130.086395, 53.0], [136.860306, 31.0], [150.222107, 49.0], [153.054794, 209.0], [162.771698, 35.0], [188.048294, 239.0], [197.056396, 204.0], [198.059296, 41.0], [203.071503, 188.0], [232.0383, 204.0], [233.046402, 160.0], [247.061798, 81.0], [327.088409, 980.0], [333.173004, 36.0], [335.168304, 35.0], [342.112091, 595.0], [344.092407, 44.0], [346.177002, 54.0], [357.212708, 32.0], [371.078186, 66.0], [382.709503, 39.0], [385.093811, 55.0], [386.102295, 284.0], [401.125092, 430.0], [445.149811, 999.0], [445.251404, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Monoethyl malonic acid - 40.0 eV (delta mass: 12.0 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "143.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_101LM_GW-9591-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run303:scan:1132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352221", "EXTRACTSCAN": "30682", "SCANS": "30682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9000000000-2fcf9cc08b6ab71a618e"}, "peaks": [[52.723, 88.0], [54.0868, 92.0], [64.878601, 88.0], [67.762001, 82.0], [71.013802, 154.0], [73.347603, 91.0], [91.312698, 89.0], [91.425003, 98.0], [99.045197, 999.0], [113.024902, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 263.8513 Da; putative annotation: N/A; putative formula: C6H2P2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.892000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230809_NEG_B0:scan:178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352222", "EXTRACTSCAN": "30683", "SCANS": "30683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9501400000-09192937019a85355f13"}, "peaks": [[59.014198, 246.0], [71.014099, 193.0], [72.993401, 229.0], [73.029701, 201.0], [75.009102, 292.0], [85.0299, 233.0], [87.009102, 350.0], [97.030602, 134.0], [98.024902, 132.0], [99.021301, 110.0], [109.029503, 129.0], [113.0252, 311.0], [114.019302, 104.0], [115.0047, 122.0], [126.057098, 109.0], [127.041603, 159.0], [138.056595, 138.0], [177.040405, 133.0], [246.154602, 103.0], [308.646912, 106.0], [309.084198, 152.0], [375.911011, 111.0], [440.173096, 142.0], [441.130493, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 320.1838 Da; putative annotation: N/A; putative formula: C18H29N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0150:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352223", "EXTRACTSCAN": "30684", "SCANS": "30684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3610900000-24a9f68b27d7d0f1d3a8"}, "peaks": [[78.918098, 18.0], [78.958504, 13.0], [79.956703, 10.0], [80.916199, 14.0], [83.013298, 22.0], [85.028999, 55.0], [87.0084, 27.0], [89.023903, 179.0], [96.959801, 30.0], [97.029198, 28.0], [99.008499, 34.0], [101.024101, 318.0], [111.0448, 12.0], [113.024399, 137.0], [115.040199, 13.0], [119.034798, 94.0], [125.024002, 32.0], [131.034805, 11.0], [143.034805, 57.0], [161.045303, 30.0], [179.056702, 51.0], [179.070694, 11.0], [185.045303, 57.0], [203.056, 11.0], [221.066406, 11.0], [291.181488, 139.0], [453.234589, 999.0], [455.170013, 11.0], [499.196808, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 701.5477 Da; putative annotation: N/A; putative formula: C37H75N5O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "880.604000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SFG-WM_n:scan:6464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352224", "EXTRACTSCAN": "30685", "SCANS": "30685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5910000000-f968c1ee464e7bee687b"}, "peaks": [[85.028397, 146.0], [87.007599, 58.0], [89.023499, 999.0], [95.012802, 72.0], [99.906097, 38.0], [101.023399, 915.0], [113.023499, 502.0], [119.033798, 288.0], [131.0345, 56.0], [143.033798, 94.0], [161.044693, 98.0], [189.222702, 42.0], [214.577393, 190.0], [236.5681, 43.0], [326.010315, 42.0], [379.729492, 41.0], [393.365997, 50.0], [418.410614, 49.0], [440.048706, 42.0], [628.093628, 47.0], [672.625427, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 80.0134 Da; putative annotation: N/A; putative formula: C2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352225", "EXTRACTSCAN": "30686", "SCANS": "30686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fml-7900000000-f8ba23e0b00dbf8b7159"}, "peaks": [[55.5336, 40.0], [56.246601, 37.0], [56.726002, 39.0], [57.992599, 44.0], [68.299103, 42.0], [69.7341, 43.0], [79.957802, 551.0], [91.793503, 47.0], [93.035103, 636.0], [121.030602, 999.0], [147.388397, 56.0], [151.065002, 561.0], [166.088501, 90.0], [207.687897, 49.0], [210.947205, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 256.2431 Da; putative annotation: N/A; putative formula: C15H33N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.352000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:4889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352226", "EXTRACTSCAN": "30687", "SCANS": "30687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2920000000-02f46abdd3afdaa113db"}, "peaks": [[29.299299, 125.0], [73.027397, 125.0], [87.009903, 146.0], [88.984703, 292.0], [97.025398, 146.0], [101.020599, 292.0], [113.0205, 125.0], [119.028297, 292.0], [143.033997, 439.0], [149.042404, 146.0], [160.538498, 125.0], [161.042801, 881.0], [162.928101, 125.0], [179.055099, 999.0], [179.975906, 125.0], [211.075104, 125.0], [254.991104, 125.0], [255.220001, 146.0], [257.077911, 125.0], [263.081604, 146.0], [292.991089, 125.0], [341.099609, 125.0], [396.112396, 125.0], [396.495697, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 681.5917 Da; putative annotation: N/A; putative formula: C42H75N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "860.648000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_f2_4_17_neg:scan:4094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352227", "EXTRACTSCAN": "30688", "SCANS": "30688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9802300000-88b81351db82b7264f66"}, "peaks": [[60.016102, 20.0], [61.987202, 40.0], [68.994499, 72.0], [71.012802, 682.0], [72.044296, 52.0], [72.384598, 19.0], [72.992104, 48.0], [85.028297, 106.0], [86.286797, 19.0], [87.007401, 43.0], [89.023399, 999.0], [89.029503, 23.0], [90.026299, 39.0], [93.198799, 22.0], [95.012802, 28.0], [96.9468, 22.0], [101.023399, 584.0], [112.984596, 264.0], [113.023499, 313.0], [119.033897, 476.0], [119.042999, 14.0], [131.034103, 44.0], [143.033997, 50.0], [149.044403, 38.0], [155.219498, 20.0], [161.044205, 50.0], [166.923004, 21.0], [179.055206, 98.0], [180.971405, 33.0], [213.192307, 21.0], [219.427399, 96.0], [248.959, 32.0], [253.217102, 28.0], [309.316803, 195.0], [310.318298, 65.0], [337.311707, 38.0], [355.3237, 109.0], [356.324799, 34.0], [380.352905, 34.0], [382.367706, 33.0], [410.363708, 676.0], [411.368988, 173.0], [412.367706, 31.0], [652.588196, 46.0], [653.586487, 27.0], [654.820007, 27.0], [814.637085, 36.0], [815.638123, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 616.544 Da; putative annotation: N/A; putative formula: C41H76O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.579000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_f2_4_17_neg:scan:4383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352228", "EXTRACTSCAN": "30689", "SCANS": "30689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pk-5390000000-174cf02d09be082db7bb"}, "peaks": [[59.012798, 341.0], [61.614101, 64.0], [68.994797, 253.0], [71.012703, 227.0], [72.992203, 134.0], [75.007698, 275.0], [84.0084, 74.0], [85.028397, 351.0], [87.007896, 127.0], [95.013199, 88.0], [99.007698, 169.0], [109.655197, 71.0], [112.984703, 459.0], [113.0233, 471.0], [117.924103, 64.0], [128.633408, 68.0], [162.5271, 63.0], [162.659698, 70.0], [175.023697, 69.0], [217.620499, 68.0], [219.678696, 149.0], [219.704803, 223.0], [249.062103, 123.0], [265.088898, 76.0], [269.160492, 68.0], [281.248688, 953.0], [282.252106, 144.0], [286.524902, 81.0], [295.095612, 78.0], [295.264404, 999.0], [296.267609, 264.0], [441.174896, 64.0], [663.338501, 79.0], [668.843384, 79.0], [763.592529, 88.0], [809.587219, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 72.0738 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:10393", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352229", "EXTRACTSCAN": "30690", "SCANS": "30690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0794700000-7d2b1d53aac44a7e3f51"}, "peaks": [[67.021698, 12.0], [85.028297, 32.0], [96.959099, 12.0], [111.010201, 406.0], [111.036598, 11.0], [112.011299, 16.0], [119.048897, 180.0], [134.037201, 104.0], [135.046295, 93.0], [145.030502, 12.0], [149.061401, 171.0], [150.068604, 25.0], [161.061096, 25.0], [190.051193, 28.0], [215.112305, 22.0], [216.103897, 11.0], [216.1129, 59.0], [231.1073, 31.0], [233.129898, 54.0], [253.190201, 24.0], [259.108704, 497.0], [260.114014, 16.0], [263.142212, 41.0], [274.091095, 158.0], [289.119995, 445.0], [290.124207, 13.0], [333.207703, 55.0], [337.113403, 83.0], [365.198486, 393.0], [365.246887, 88.0], [409.182892, 999.0], [409.217407, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 296.1625 Da; putative annotation: N/A; putative formula: C16H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Top-T3-1-E058_IR002__188:scan:1487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352230", "EXTRACTSCAN": "30691", "SCANS": "30691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9300000000-d9991d9f0ffa8169b2fd"}, "peaks": [[55.3204, 58.0], [59.012199, 999.0], [59.749802, 59.0], [61.986801, 115.0], [61.992401, 72.0], [62.255501, 61.0], [62.491402, 61.0], [69.4076, 71.0], [71.012299, 644.0], [73.027702, 310.0], [85.028, 175.0], [87.007103, 108.0], [89.022797, 148.0], [101.022903, 377.0], [101.704498, 72.0], [103.842499, 67.0], [113.022598, 175.0], [138.675003, 77.0], [153.550598, 84.0], [163.059601, 123.0], [393.835297, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-(3-Indolylmethylene)barbituric acid (delta mass: 198.0834 Da; putative annotation: N/A; putative formula: C17H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:449", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352231", "EXTRACTSCAN": "30692", "SCANS": "30692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vl-1930000000-d403d42fd0c9a8a6d72f"}, "peaks": [[59.012501, 32.0], [69.033096, 75.0], [70.028397, 11.0], [71.012299, 21.0], [81.032898, 19.0], [83.012497, 47.0], [84.044098, 127.0], [85.028, 17.0], [89.022797, 23.0], [95.012398, 22.0], [96.043999, 30.0], [97.028198, 168.0], [101.022797, 18.0], [107.012299, 15.0], [108.043999, 11.0], [112.039001, 33.0], [122.023399, 23.0], [122.0597, 12.0], [123.031197, 12.0], [124.038803, 10.0], [124.075401, 14.0], [125.023102, 267.0], [126.054802, 125.0], [128.033997, 259.0], [136.038895, 14.0], [140.070496, 116.0], [150.054901, 63.0], [154.049896, 23.0], [168.065598, 999.0], [169.068802, 15.0], [180.065506, 33.0], [192.065704, 610.0], [193.068604, 11.0], [210.076508, 40.0], [212.055695, 620.0], [213.058807, 11.0], [236.055893, 146.0], [254.066696, 158.0], [272.077515, 121.0], [452.138214, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 76.0158 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_68LM_BESC-847-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run251:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352232", "EXTRACTSCAN": "30693", "SCANS": "30693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-1981000000-14ce45e26b6e3da0b5c2"}, "peaks": [[66.496803, 24.0], [70.511398, 24.0], [75.008301, 75.0], [75.545502, 18.0], [83.013603, 32.0], [85.546799, 20.0], [95.013603, 92.0], [96.959999, 64.0], [117.033997, 27.0], [119.050102, 502.0], [123.044899, 32.0], [143.050095, 48.0], [157.065506, 30.0], [158.036407, 26.0], [159.044907, 96.0], [159.081604, 62.0], [172.052597, 50.0], [185.059006, 24.0], [185.182693, 25.0], [187.040207, 106.0], [187.076096, 102.0], [188.047806, 999.0], [193.236694, 25.0], [203.071198, 716.0], [209.118698, 32.0], [231.066101, 94.0], [235.098007, 55.0], [263.092285, 940.0], [275.055511, 72.0], [289.179596, 39.0], [307.081787, 330.0], [307.192688, 97.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 126.0082 Da; putative annotation: N/A; putative formula: C5H-2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ153_neg_1:scan:4560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352233", "EXTRACTSCAN": "30694", "SCANS": "30694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-5098000000-406837cf203027d21c8d"}, "peaks": [[51.801601, 40.0], [78.918198, 51.0], [80.916, 74.0], [80.964302, 46.0], [92.995102, 42.0], [96.959198, 999.0], [96.966202, 74.0], [204.9888, 124.0], [210.998306, 124.0], [220.161697, 256.0], [228.989502, 107.0], [231.0056, 203.0], [242.986298, 50.0], [244.983002, 71.0], [248.996201, 81.0], [266.985687, 326.0], [267.196594, 81.0], [270.981415, 56.0], [274.992493, 72.0], [275.143494, 214.0], [294.978088, 222.0], [297.153412, 325.0], [303.15979, 59.0], [306.980988, 67.0], [311.198212, 57.0], [314.986603, 345.0], [334.986206, 93.0], [354.979614, 225.0], [355.099915, 674.0], [355.157501, 357.0], [355.198212, 147.0], [355.247986, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 228.6435 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.668000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_39NEG:scan:5103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352234", "EXTRACTSCAN": "30695", "SCANS": "30695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gwb-5912200000-2889798da0970af96d20"}, "peaks": [[50.6436, 113.0], [65.074402, 126.0], [71.013901, 164.0], [71.944504, 110.0], [83.432098, 111.0], [84.004601, 120.0], [84.1614, 115.0], [85.029602, 360.0], [89.024696, 140.0], [95.014, 210.0], [96.960197, 551.0], [101.024597, 208.0], [110.548103, 133.0], [113.024902, 999.0], [113.847702, 118.0], [148.770706, 125.0], [148.779297, 190.0], [148.797699, 281.0], [148.806107, 255.0], [148.815399, 185.0], [162.0047, 131.0], [163.779099, 125.0], [172.9151, 121.0], [175.025101, 165.0], [183.139496, 268.0], [227.129593, 188.0], [234.899796, 136.0], [275.237915, 130.0], [302.610901, 120.0], [380.666199, 532.0], [395.778687, 142.0], [403.16629, 177.0], [403.200989, 336.0], [403.235413, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 872.6852 Da; putative annotation: N/A; putative formula: C52H92N2O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1213.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Nov_m23:scan:2800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352235", "EXTRACTSCAN": "30696", "SCANS": "30696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-052762126237787c063c"}, "peaks": [[85.026299, 64.0], [87.005898, 72.0], [89.021599, 74.0], [92.9198, 13.0], [95.012299, 18.0], [97.028801, 73.0], [99.008301, 11.0], [101.023598, 302.0], [102.026802, 11.0], [113.023598, 117.0], [119.0336, 15.0], [125.023804, 21.0], [131.034698, 25.0], [143.034302, 64.0], [152.995605, 49.0], [155.936493, 10.0], [161.0448, 342.0], [162.048294, 22.0], [179.055405, 97.0], [201.751297, 11.0], [221.066498, 288.0], [221.086594, 17.0], [222.069901, 16.0], [231.925003, 12.0], [233.000107, 11.0], [263.078094, 42.0], [335.333588, 70.0], [337.347198, 81.0], [338.353088, 13.0], [341.109192, 59.0], [357.5849, 10.0], [381.337494, 24.0], [383.121185, 18.0], [383.353485, 39.0], [403.389191, 10.0], [436.379913, 79.0], [437.384705, 20.0], [438.394714, 42.0], [439.396301, 10.0], [583.24469, 12.0], [826.673523, 16.0], [842.675171, 25.0], [843.669128, 23.0], [845.700012, 14.0], [1166.778564, 351.0], [1167.781982, 691.0], [1168.791992, 999.0], [1169.797974, 503.0], [1170.803955, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLYCERALDEHYDE (delta mass: 394.1648 Da; putative annotation: N/A; putative formula: C22H26N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B2:scan:3218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352236", "EXTRACTSCAN": "30697", "SCANS": "30697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9511600000-1f2a5097fa38b7cc492c"}, "peaks": [[57.034901, 158.0], [59.014099, 257.0], [71.014099, 103.0], [71.050499, 97.0], [72.9935, 224.0], [73.0299, 160.0], [79.957703, 86.0], [80.917198, 92.0], [80.965599, 113.0], [83.050697, 112.0], [85.0299, 91.0], [87.009201, 257.0], [87.045502, 95.0], [95.050697, 99.0], [96.960297, 70.0], [97.030197, 65.0], [97.066399, 97.0], [99.045998, 117.0], [109.066597, 102.0], [111.046097, 84.0], [111.082397, 69.0], [113.025101, 100.0], [113.061699, 78.0], [116.9291, 110.0], [121.067001, 69.0], [125.0252, 84.0], [125.061897, 97.0], [135.082504, 83.0], [137.061493, 77.0], [139.077194, 92.0], [151.077301, 107.0], [163.077194, 74.0], [165.093307, 90.0], [177.092804, 70.0], [219.139999, 83.0], [245.156494, 86.0], [259.135498, 67.0], [271.172089, 76.0], [273.150208, 70.0], [289.181793, 95.0], [315.1604, 73.0], [333.17099, 67.0], [377.1539, 81.0], [395.168213, 153.0], [421.138885, 86.0], [421.193512, 118.0], [439.149994, 172.0], [439.199188, 149.0], [465.178009, 187.0], [483.163391, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 452.2338 Da; putative annotation: 3-Hydroxy-6-methylheptyl 2-O-.beta.-D-glucopyranosyl-.beta.-D-glucopyranoside; putative formula: C20H36O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.269000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352237", "EXTRACTSCAN": "30698", "SCANS": "30698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-9810000000-fa25de84c84939e249a8"}, "peaks": [[55.8605, 114.0], [56.498901, 141.0], [59.0135, 136.0], [67.250099, 113.0], [71.014, 342.0], [72.334099, 115.0], [72.993202, 255.0], [83.223396, 136.0], [85.0299, 644.0], [91.989998, 189.0], [92.1492, 136.0], [113.025398, 531.0], [127.052299, 231.0], [128.036499, 149.0], [145.0625, 999.0], [175.025497, 191.0], [216.427994, 143.0], [263.104401, 180.0], [285.530701, 136.0], [401.491913, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 306.111 Da; putative annotation: N/A; putative formula: C9H18N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_034:scan:3283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352238", "EXTRACTSCAN": "30699", "SCANS": "30699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9700000000-b4f57a4d8fa5f003895f"}, "peaks": [[55.0187, 164.0], [57.034302, 545.0], [59.013699, 999.0], [69.034401, 152.0], [71.013397, 186.0], [72.992798, 571.0], [73.029404, 979.0], [75.008499, 210.0], [79.957603, 190.0], [83.050003, 230.0], [85.029701, 331.0], [87.008797, 493.0], [87.044998, 216.0], [95.050598, 249.0], [96.960403, 158.0], [97.029503, 320.0], [97.065804, 245.0], [99.008797, 274.0], [99.045197, 330.0], [101.024498, 283.0], [109.065804, 219.0], [111.007797, 171.0], [111.044998, 281.0], [113.024597, 303.0], [113.061401, 222.0], [115.038803, 155.0], [116.928398, 422.0], [121.066399, 177.0], [123.045403, 188.0], [123.081802, 259.0], [125.024498, 243.0], [125.061401, 254.0], [127.040703, 198.0], [127.075996, 153.0], [135.082306, 197.0], [137.060806, 168.0], [137.098099, 206.0], [139.076797, 265.0], [147.081894, 144.0], [151.076996, 232.0], [153.090897, 148.0], [161.097198, 153.0], [163.114807, 196.0], [165.091705, 164.0], [167.071396, 144.0], [179.106293, 148.0], [187.1129, 150.0], [189.129303, 206.0], [231.179504, 176.0], [275.168915, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Scopolamine .beta.-D-glucuronide (delta mass: 82.0129 Da; putative annotation: N/A; putative formula: C3H2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "560.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:6663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352239", "EXTRACTSCAN": "30700", "SCANS": "30700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9300000000-a3dfcc2a115e6c7f6c96"}, "peaks": [[55.018501, 90.0], [57.033798, 96.0], [57.034, 159.0], [57.034199, 187.0], [57.034401, 134.0], [59.013401, 130.0], [59.013599, 124.0], [71.012901, 275.0], [71.013199, 601.0], [71.013496, 952.0], [71.013802, 999.0], [71.014, 662.0], [71.014297, 334.0], [71.014603, 97.0], [72.992897, 89.0], [73.029198, 89.0], [85.028503, 190.0], [85.0289, 479.0], [85.029297, 793.0], [85.029602, 918.0], [85.029999, 651.0], [85.030403, 356.0], [85.030701, 114.0], [86.0243, 152.0], [86.024696, 231.0], [86.025002, 219.0], [86.025398, 138.0], [87.008797, 103.0], [87.009102, 90.0], [89.0243, 109.0], [89.024696, 107.0], [95.013496, 133.0], [95.013901, 149.0], [95.014397, 105.0], [99.008202, 107.0], [99.008698, 154.0], [99.009201, 135.0], [101.0233, 96.0], [101.023804, 184.0], [101.0242, 264.0], [101.024696, 232.0], [101.0252, 141.0], [113.022697, 110.0], [113.0233, 334.0], [113.023804, 572.0], [113.024399, 732.0], [113.025002, 560.0], [113.025597, 326.0], [113.0261, 110.0], [161.045303, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 82.0046 Da; putative annotation: N/A; putative formula: C4H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352240", "EXTRACTSCAN": "30701", "SCANS": "30701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdi-3950000000-146a8d0dabbac25948da"}, "peaks": [[58.0284, 33.0], [59.012299, 50.0], [71.012299, 54.0], [73.027802, 63.0], [78.957298, 28.0], [80.963699, 605.0], [83.012398, 39.0], [85.027802, 76.0], [94.763603, 29.0], [95.012398, 135.0], [96.958397, 135.0], [96.968102, 40.0], [97.027901, 110.0], [99.043503, 39.0], [107.049004, 41.0], [109.028099, 862.0], [111.007401, 77.0], [113.022797, 158.0], [115.038597, 31.0], [118.964996, 39.0], [123.043602, 184.0], [125.023003, 90.0], [125.059402, 83.0], [128.033905, 51.0], [141.018005, 29.0], [143.069504, 33.0], [148.0392, 75.0], [149.022797, 174.0], [151.038895, 263.0], [151.075195, 999.0], [161.024399, 45.0], [162.055099, 32.0], [163.039093, 149.0], [165.054596, 115.0], [167.033798, 75.0], [175.096207, 58.0], [193.654007, 29.0], [195.066101, 154.0], [209.042999, 41.0], [215.082703, 56.0], [217.068207, 29.0], [217.109299, 35.0], [231.019302, 31.0], [233.092697, 29.0], [247.1539, 47.0], [259.060699, 387.0], [277.03891, 507.0], [277.072906, 753.0], [277.127899, 130.0], [277.162506, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTITOL (delta mass: 346.2147 Da; putative annotation: N/A; putative formula: C21H30O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Pre:scan:11870", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352241", "EXTRACTSCAN": "30702", "SCANS": "30702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9410000000-c851292e984f894061dc"}, "peaks": [[52.231899, 127.0], [52.4398, 125.0], [54.816502, 135.0], [55.798901, 111.0], [59.013199, 397.0], [60.0149, 117.0], [61.300098, 127.0], [63.552399, 129.0], [71.013397, 556.0], [72.698402, 149.0], [72.974899, 135.0], [74.246597, 136.0], [89.024002, 999.0], [101.024399, 410.0], [112.985703, 154.0], [113.024399, 292.0], [119.034798, 382.0], [181.078201, 175.0], [191.541702, 148.0], [235.278702, 146.0], [271.126495, 150.0], [279.06131, 158.0], [279.641815, 150.0], [466.013397, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 27.9924 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:987", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352242", "EXTRACTSCAN": "30703", "SCANS": "30703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9200000000-cf88a4917a6bfc4e026b"}, "peaks": [[34.969299, 106.0], [43.018299, 71.0], [44.996498, 141.0], [45.991798, 30.0], [55.019501, 30.0], [57.030701, 35.0], [58.003799, 30.0], [59.009998, 999.0], [59.361301, 30.0], [61.469501, 30.0], [61.985199, 400.0], [62.447399, 30.0], [65.0131, 30.0], [66.997498, 30.0], [71.009499, 141.0], [73.027397, 71.0], [75.005402, 35.0], [76.967903, 30.0], [79.953003, 35.0], [80.963898, 35.0], [83.011398, 30.0], [85.031303, 35.0], [87.009903, 141.0], [89.023201, 413.0], [94.980499, 35.0], [96.9562, 242.0], [99.000999, 35.0], [101.020599, 35.0], [104.998596, 35.0], [107.025803, 35.0], [113.022003, 71.0], [116.921799, 106.0], [118.924004, 35.0], [120.983498, 35.0], [127.669296, 30.0], [129.014694, 35.0], [130.063995, 71.0], [158.959396, 35.0], [166.037201, 35.0], [177.127106, 35.0], [177.997894, 30.0], [179.081406, 30.0], [179.988998, 35.0], [180.985901, 30.0], [183.098297, 30.0], [193.126297, 35.0], [194.068802, 30.0], [199.847595, 30.0], [218.911407, 35.0], [236.977203, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 62.0204 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A5_Hilic_neg:scan:2397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352243", "EXTRACTSCAN": "30704", "SCANS": "30704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-7900000000-aeabc248e7ca0af2ec64"}, "peaks": [[60.016499, 80.0], [61.018299, 161.0], [61.987499, 468.0], [71.014603, 218.0], [72.009003, 132.0], [72.992104, 331.0], [79.952904, 139.0], [86.022903, 96.0], [89.020103, 463.0], [90.025299, 49.0], [91.024498, 148.0], [94.027397, 100.0], [95.025299, 101.0], [96.006401, 101.0], [101.026703, 130.0], [105.937302, 213.0], [106.040604, 53.0], [109.043602, 108.0], [112.041, 55.0], [113.024002, 55.0], [115.0233, 111.0], [119.032997, 338.0], [121.043602, 227.0], [132.055496, 59.0], [138.026901, 182.0], [160.062302, 327.0], [166.056702, 999.0], [167.043198, 67.0], [169.043503, 202.0], [171.102493, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-5-methoxyheptan-3-one (delta mass: 133.0578 Da; putative annotation: N/A; putative formula: C5H13NO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I46_AAM_S1_W1:scan:407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352244", "EXTRACTSCAN": "30705", "SCANS": "30705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0790000000-260043dc3611622a595c"}, "peaks": [[87.011101, 23.0], [98.024498, 12.0], [111.019096, 26.0], [125.033897, 14.0], [127.050903, 171.0], [129.1026, 62.0], [143.036194, 72.0], [150.063293, 59.0], [153.064896, 90.0], [155.085495, 60.0], [156.102493, 341.0], [165.106003, 47.0], [167.0802, 172.0], [169.095398, 221.0], [182.084503, 49.0], [183.109207, 123.0], [200.081604, 17.0], [200.096497, 86.0], [203.081894, 69.0], [208.115997, 35.0], [219.033707, 90.0], [226.117294, 999.0], [233.048996, 120.0], [233.0923, 102.0], [259.106995, 117.0], [260.110504, 215.0], [285.184814, 20.0], [460.256897, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(3-hydroxy-5-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 68.0276 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A11_Peach_Peach1:scan:57", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352245", "EXTRACTSCAN": "30706", "SCANS": "30706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4596000000-000979b6606c7d41045b"}, "peaks": [[59.0135, 61.0], [61.009998, 100.0], [71.010002, 13.0], [71.013603, 233.0], [73.029503, 43.0], [75.008797, 61.0], [81.034103, 18.0], [83.013901, 13.0], [85.010002, 26.0], [85.029503, 75.0], [89.024696, 25.0], [97.029999, 15.0], [99.045303, 18.0], [101.024902, 56.0], [113.025299, 104.0], [115.020897, 103.0], [159.729401, 10.0], [161.047302, 20.0], [167.022202, 11.0], [171.049301, 21.0], [172.164505, 12.0], [179.056396, 165.0], [181.073196, 21.0], [187.043198, 15.0], [189.059006, 343.0], [191.0569, 12.0], [206.072998, 14.0], [207.069794, 916.0], [207.089706, 24.0], [216.012207, 13.0], [249.079697, 50.0], [268.6698, 12.0], [279.093201, 320.0], [369.123291, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 200.121 Da; putative annotation: N/A; putative formula: C7H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N5_neg_2:scan:1771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352246", "EXTRACTSCAN": "30707", "SCANS": "30707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8739000000-a3fa646f6b739cb59fe5"}, "peaks": [[57.0336, 216.0], [59.012901, 434.0], [71.012901, 119.0], [71.049301, 114.0], [72.992104, 279.0], [73.028397, 277.0], [75.008003, 112.0], [78.917999, 107.0], [83.049301, 202.0], [85.028503, 237.0], [87.007896, 315.0], [87.044296, 106.0], [95.0495, 157.0], [97.028503, 129.0], [97.064796, 151.0], [101.023598, 265.0], [109.065201, 128.0], [111.044197, 144.0], [113.023499, 145.0], [113.060204, 129.0], [121.064697, 138.0], [123.044098, 174.0], [123.080597, 152.0], [125.059898, 195.0], [135.080704, 125.0], [137.060104, 171.0], [139.075897, 108.0], [149.060303, 108.0], [151.076096, 151.0], [165.091507, 109.0], [175.112198, 114.0], [189.091995, 113.0], [191.107498, 111.0], [203.107803, 109.0], [217.124802, 134.0], [243.140701, 184.0], [245.119095, 117.0], [261.150391, 188.0], [269.155609, 135.0], [287.1297, 148.0], [287.165985, 202.0], [305.139313, 125.0], [305.177094, 155.0], [331.155792, 235.0], [349.125885, 146.0], [349.166901, 348.0], [393.11499, 190.0], [393.156006, 999.0], [393.21109, 409.0], [393.222504, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol - 30.0 eV (delta mass: 702.5924 Da; putative annotation: N/A; putative formula: C44H74N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.654000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-GM_n:scan:6642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352247", "EXTRACTSCAN": "30708", "SCANS": "30708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-5921000000-e35c3def9a584ba1bb6f"}, "peaks": [[85.028603, 73.0], [87.007896, 56.0], [89.017799, 88.0], [89.023598, 999.0], [95.012604, 53.0], [101.023499, 945.0], [113.023598, 432.0], [119.034103, 215.0], [131.034302, 74.0], [143.033798, 102.0], [151.060593, 55.0], [152.039597, 52.0], [158.484894, 45.0], [161.0448, 139.0], [179.054901, 78.0], [212.276901, 42.0], [212.294006, 459.0], [288.804108, 48.0], [305.035492, 102.0], [365.343689, 113.0], [390.37381, 70.0], [407.591705, 54.0], [586.726929, 54.0], [619.668823, 57.0], [646.612915, 153.0], [730.839111, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 690.1005 Da; putative annotation: N/A; putative formula: C43H30O-1S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SFG-WM_n:scan:6593", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352248", "EXTRACTSCAN": "30709", "SCANS": "30709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6901000000-03e54c73252a3aa2597f"}, "peaks": [[77.554298, 33.0], [77.590103, 34.0], [85.028397, 95.0], [87.007797, 49.0], [89.023499, 999.0], [89.028503, 24.0], [95.012802, 51.0], [101.016098, 70.0], [101.023399, 761.0], [111.566597, 34.0], [113.023499, 395.0], [119.033997, 209.0], [131.034195, 79.0], [143.034302, 82.0], [161.044998, 86.0], [232.265305, 39.0], [294.434601, 30.0], [305.028015, 55.0], [305.063385, 51.0], [307.764801, 37.0], [379.356598, 64.0], [660.627808, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Imidazo[4,5-c]pyridin-4-amine (delta mass: 225.1018 Da; putative annotation: N/A; putative formula: C12H11N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_P_D001d0:scan:2967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352249", "EXTRACTSCAN": "30710", "SCANS": "30710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5913000000-d80784dc392c36c3ad07"}, "peaks": [[50.218498, 82.0], [60.104099, 105.0], [65.013, 176.0], [66.0084, 268.0], [70.915604, 107.0], [82.039497, 127.0], [86.148697, 93.0], [104.705498, 98.0], [106.039902, 999.0], [107.0355, 109.0], [131.035202, 141.0], [133.0513, 148.0], [172.063202, 147.0], [239.516098, 105.0], [278.015686, 113.0], [304.133209, 115.0], [317.127197, 135.0], [325.883911, 114.0], [326.132385, 106.0], [358.154785, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 80.0189 Da; putative annotation: N/A; putative formula: C5H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D158_NEG:scan:1367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352250", "EXTRACTSCAN": "30711", "SCANS": "30711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6w-1900000000-bd3495daea71bebd1254"}, "peaks": [[62.366199, 64.0], [68.9076, 56.0], [71.013603, 64.0], [72.324898, 68.0], [74.024399, 91.0], [74.142799, 59.0], [89.023903, 113.0], [99.008003, 181.0], [100.011597, 234.0], [100.503601, 60.0], [102.055702, 497.0], [110.0243, 116.0], [115.2043, 52.0], [128.034897, 76.0], [129.018799, 199.0], [130.022293, 519.0], [131.037201, 65.0], [142.309204, 57.0], [143.864395, 217.0], [144.044998, 527.0], [146.039398, 97.0], [146.045395, 999.0], [146.670303, 56.0], [161.875198, 63.0], [175.019897, 135.0], [187.835999, 65.0], [190.034393, 81.0], [190.043503, 263.0], [190.071793, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 617.6501 Da; putative annotation: N/A; putative formula: C42H83NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.706000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:677_SFG-WM_n:scan:6761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352251", "EXTRACTSCAN": "30712", "SCANS": "30712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-d1f1dda637b077f71622"}, "peaks": [[83.013, 50.0], [85.028603, 109.0], [85.247101, 10.0], [87.007698, 56.0], [89.017097, 25.0], [89.023499, 999.0], [95.012901, 80.0], [97.028198, 12.0], [99.007896, 15.0], [101.023399, 928.0], [113.023399, 465.0], [117.093201, 11.0], [119.033897, 233.0], [125.023201, 17.0], [131.034103, 37.0], [143.034103, 83.0], [149.044601, 22.0], [161.044907, 78.0], [179.054993, 23.0], [209.044601, 11.0], [215.736694, 10.0], [237.221207, 34.0], [244.327896, 13.0], [263.238708, 16.0], [280.262695, 12.0], [305.0448, 26.0], [333.026703, 11.0], [335.330414, 23.0], [352.357391, 35.0], [353.342102, 104.0], [353.523804, 12.0], [378.373993, 108.0], [394.3685, 29.0], [586.590576, 17.0], [602.586975, 17.0], [604.598022, 13.0], [634.612976, 101.0], [640.907227, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 220.3003 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.334000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC28:scan:2267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352252", "EXTRACTSCAN": "30713", "SCANS": "30713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-4019800000-7f1fa150f693fc25aaaf"}, "peaks": [[54.5816, 50.0], [54.928799, 52.0], [63.3069, 47.0], [64.351501, 53.0], [64.5625, 64.0], [68.383003, 51.0], [69.822502, 54.0], [71.5942, 62.0], [91.905296, 123.0], [99.6679, 56.0], [109.442001, 64.0], [126.476799, 60.0], [218.300293, 71.0], [237.294205, 65.0], [242.255493, 68.0], [330.431, 64.0], [337.3703, 64.0], [361.435486, 67.0], [389.343109, 871.0], [390.348389, 86.0], [394.567108, 72.0], [397.726807, 78.0], [401.122589, 72.0], [415.32309, 97.0], [433.332886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 132.0576 Da; putative annotation: N/A; putative formula: C9H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_D2:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352253", "EXTRACTSCAN": "30714", "SCANS": "30714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-9430000000-c0a0a63beedbefe0f09c"}, "peaks": [[57.034401, 331.0], [59.013699, 492.0], [69.034599, 162.0], [70.8964, 139.0], [71.013802, 708.0], [73.029503, 450.0], [81.034401, 114.0], [83.050301, 999.0], [85.029503, 99.0], [93.034401, 149.0], [95.050201, 149.0], [97.029404, 144.0], [108.238098, 67.0], [109.029297, 125.0], [109.0653, 120.0], [111.045303, 86.0], [111.081398, 148.0], [113.024696, 74.0], [121.065903, 89.0], [123.045403, 73.0], [135.082199, 76.0], [137.097198, 141.0], [141.091507, 85.0], [149.059799, 86.0], [159.081207, 163.0], [169.388, 68.0], [177.0923, 147.0], [181.086899, 351.0], [193.084503, 152.0], [203.107697, 121.0], [207.102203, 108.0], [221.118103, 103.0], [223.094696, 422.0], [265.107086, 75.0], [283.005402, 94.0], [283.085785, 68.0], [283.11731, 264.0], [283.264008, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benz[a]anthracen-1-ol, 8-methoxy-3-methyl- (delta mass: 113.9952 Da; putative annotation: N/A; putative formula: C4H2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_95RZM_GW-7986-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run616:scan:3514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352254", "EXTRACTSCAN": "30715", "SCANS": "30715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zg0-0019400000-4a70ee7346dc51a07db8"}, "peaks": [[99.925903, 10.0], [112.985703, 96.0], [147.9104, 20.0], [147.919403, 29.0], [147.928207, 24.0], [147.936996, 14.0], [173.499695, 14.0], [202.078796, 283.0], [202.101196, 29.0], [313.086792, 16.0], [329.08139, 19.0], [330.088989, 10.0], [339.066101, 10.0], [341.081696, 35.0], [342.053406, 21.0], [343.061707, 15.0], [357.039398, 10.0], [357.050598, 15.0], [357.076691, 516.0], [358.084595, 215.0], [371.056885, 11.0], [385.071594, 231.0], [386.037903, 12.0], [386.079498, 743.0], [401.102814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-6-ol (delta mass: 72.0209 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE90:scan:3487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352255", "EXTRACTSCAN": "30716", "SCANS": "30716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5900000000-225c1c42f3ad8a32cf61"}, "peaks": [[51.887901, 63.0], [53.689602, 66.0], [54.8517, 64.0], [56.702202, 65.0], [58.187801, 58.0], [58.865601, 69.0], [60.055801, 55.0], [62.599602, 65.0], [65.1101, 72.0], [67.652298, 63.0], [73.183701, 67.0], [79.114998, 61.0], [91.486702, 68.0], [95.949898, 72.0], [98.0718, 63.0], [99.925797, 156.0], [116.050598, 999.0], [144.045502, 150.0], [157.053299, 268.0], [189.043106, 377.0], [211.105698, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 144.0413 Da; putative annotation: 1,6-Anhydro-.beta.-D-glucose; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352256", "EXTRACTSCAN": "30717", "SCANS": "30717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-d7452e8494d4d9fb28aa"}, "peaks": [[71.014, 274.0], [72.993202, 14.0], [73.029701, 15.0], [85.029999, 352.0], [87.0093, 37.0], [89.020302, 13.0], [89.0252, 215.0], [95.014702, 231.0], [97.030403, 14.0], [101.025398, 150.0], [113.025703, 999.0], [119.035896, 65.0], [125.025497, 15.0], [127.052101, 43.0], [131.034897, 15.0], [143.034698, 46.0], [161.044495, 144.0], [163.059998, 11.0], [169.060593, 41.0], [179.054001, 97.0], [221.066193, 18.0], [323.096985, 34.0], [354.3703, 10.0], [383.119904, 44.0], [409.149506, 12.0], [451.156586, 57.0], [485.151215, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ribose-5P CollisionEnergy:102040 (delta mass: 91.0387 Da; putative annotation: N/A; putative formula: CH5N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH4-0803-NEG:scan:1641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352257", "EXTRACTSCAN": "30718", "SCANS": "30718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9141000000-6e015f00d1444fc92fd9"}, "peaks": [[78.961304, 144.0], [96.968498, 999.0], [138.9841, 144.0], [139.990601, 48.0], [229.013199, 123.0], [230.012497, 462.0], [320.059601, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 278.1159 Da; putative annotation: N/A; putative formula: C8H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352258", "EXTRACTSCAN": "30719", "SCANS": "30719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9820100000-2a2fa7390decf2917a2f"}, "peaks": [[57.0336, 242.0], [59.012901, 656.0], [71.012901, 455.0], [72.992104, 852.0], [73.028503, 537.0], [75.007698, 455.0], [81.033699, 171.0], [83.012604, 169.0], [83.049202, 272.0], [85.028297, 423.0], [87.007797, 496.0], [87.043404, 169.0], [95.0485, 203.0], [97.028503, 448.0], [99.007797, 230.0], [99.044098, 381.0], [101.023598, 207.0], [107.049004, 248.0], [111.044701, 224.0], [112.984802, 187.0], [113.023598, 421.0], [113.059998, 202.0], [115.039597, 274.0], [116.927597, 179.0], [123.044502, 360.0], [125.023697, 195.0], [125.059601, 273.0], [127.039001, 265.0], [133.065201, 181.0], [137.060196, 324.0], [138.055603, 173.0], [139.039093, 178.0], [139.075806, 189.0], [141.054993, 171.0], [149.060196, 292.0], [151.076004, 181.0], [159.080002, 171.0], [160.841507, 181.0], [161.095093, 192.0], [163.0755, 280.0], [187.078094, 173.0], [193.0867, 227.0], [205.086807, 174.0], [220.755905, 835.0], [227.1073, 171.0], [257.118805, 177.0], [273.113098, 185.0], [277.1073, 182.0], [409.144897, 202.0], [455.146088, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 197.1167 Da; putative annotation: N/A; putative formula: C9H15N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352259", "EXTRACTSCAN": "30720", "SCANS": "30720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9352000000-f26e59a594b007f31c10"}, "peaks": [[59.012699, 117.0], [60.833599, 18.0], [61.987202, 22.0], [71.012703, 81.0], [74.023804, 42.0], [76.237801, 18.0], [88.039398, 43.0], [89.016998, 37.0], [89.023399, 999.0], [104.034302, 74.0], [113.023697, 25.0], [115.002701, 24.0], [118.318199, 15.0], [128.034103, 33.0], [128.069794, 17.0], [130.086502, 34.0], [131.034103, 38.0], [131.089203, 16.0], [134.226593, 17.0], [134.893799, 17.0], [140.916504, 14.0], [149.044998, 96.0], [152.070099, 18.0], [172.098099, 23.0], [176.072205, 16.0], [180.067093, 35.0], [182.843796, 17.0], [200.139801, 55.0], [211.108398, 40.0], [212.140793, 40.0], [214.108505, 59.0], [220.767502, 38.0], [229.1194, 49.0], [230.1017, 37.0], [242.150803, 31.0], [254.151001, 101.0], [258.099213, 64.0], [259.130798, 40.0], [272.124207, 22.0], [272.160889, 17.0], [278.004303, 15.0], [286.141205, 237.0], [310.148712, 64.0], [316.151489, 190.0], [346.095795, 22.0], [346.159912, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 90.0471 Da; putative annotation: N/A; putative formula: C7H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352260", "EXTRACTSCAN": "30721", "SCANS": "30721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9612000000-a457499e6b818f186701"}, "peaks": [[57.033501, 353.0], [59.012798, 469.0], [71.012802, 187.0], [72.991997, 196.0], [73.028397, 165.0], [75.007599, 101.0], [83.049202, 179.0], [85.028503, 166.0], [87.007698, 999.0], [87.0439, 94.0], [97.028503, 120.0], [97.064796, 219.0], [99.044098, 350.0], [101.023102, 89.0], [103.002602, 60.0], [107.049202, 114.0], [109.064598, 106.0], [111.007599, 87.0], [111.044197, 128.0], [113.023399, 100.0], [113.059799, 154.0], [115.039101, 117.0], [121.065002, 93.0], [123.043999, 63.0], [123.080597, 117.0], [125.059799, 201.0], [125.872704, 57.0], [127.039001, 206.0], [127.075104, 87.0], [139.075302, 193.0], [149.097198, 80.0], [153.054398, 76.0], [153.091202, 65.0], [163.111801, 67.0], [165.091797, 123.0], [167.069901, 86.0], [169.049194, 76.0], [179.107101, 68.0], [183.102493, 61.0], [218.949402, 132.0], [218.974899, 213.0], [251.126907, 89.0], [269.139008, 90.0], [295.117706, 95.0], [295.154694, 105.0], [303.153809, 73.0], [313.128296, 111.0], [313.16629, 89.0], [357.116089, 334.0], [357.161591, 481.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 610.1888 Da; putative annotation: N/A; putative formula: C22H35N4O14P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "951.298000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC25:scan:398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352261", "EXTRACTSCAN": "30722", "SCANS": "30722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6900402205-86e92c79ec6028bd30b7"}, "peaks": [[71.276398, 108.0], [73.027702, 152.0], [79.705704, 111.0], [82.125, 106.0], [91.908401, 583.0], [93.535797, 180.0], [101.022903, 576.0], [113.023201, 130.0], [161.044693, 740.0], [179.055695, 177.0], [185.645706, 136.0], [229.548996, 158.0], [341.108704, 169.0], [427.147186, 329.0], [468.065704, 144.0], [471.173706, 331.0], [633.228027, 544.0], [725.768127, 169.0], [735.379028, 190.0], [795.277222, 204.0], [951.303589, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 176.032 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352262", "EXTRACTSCAN": "30723", "SCANS": "30723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-1901030000-ccceddedb49b0e73cf87"}, "peaks": [[71.0131, 157.0], [85.028801, 126.0], [87.008202, 113.0], [89.023598, 192.0], [100.214104, 51.0], [101.023499, 156.0], [113.023399, 435.0], [119.033997, 147.0], [131.045105, 95.0], [131.081604, 458.0], [132.0849, 145.0], [161.0439, 65.0], [173.104706, 71.0], [173.529099, 132.0], [173.547104, 828.0], [174.087204, 259.0], [175.090698, 90.0], [179.055206, 173.0], [235.338104, 60.0], [293.086487, 212.0], [306.825287, 54.0], [312.872101, 55.0], [336.453186, 60.0], [337.076202, 148.0], [341.109192, 67.0], [515.871582, 61.0], [517.138977, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 676.1763 Da; putative annotation: N/A; putative formula: C31H36N2O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:540_SPC-WM_n:scan:6408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352263", "EXTRACTSCAN": "30724", "SCANS": "30724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-8d7ee120159a3c7317fb"}, "peaks": [[75.8498, 17.0], [83.0131, 38.0], [85.028297, 82.0], [87.007896, 61.0], [89.017197, 17.0], [89.023598, 999.0], [89.030098, 23.0], [90.027397, 28.0], [95.012901, 49.0], [97.028603, 17.0], [101.023598, 794.0], [101.031197, 33.0], [102.026703, 21.0], [113.023697, 404.0], [114.027, 16.0], [119.034103, 193.0], [125.022697, 16.0], [131.033997, 45.0], [139.896393, 14.0], [143.033905, 67.0], [149.044601, 26.0], [161.044907, 74.0], [179.055603, 56.0], [237.223495, 27.0], [305.025604, 30.0], [305.060608, 31.0], [365.340088, 77.0], [390.373596, 84.0], [646.615784, 111.0], [647.615479, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 692.5673 Da; putative annotation: N/A; putative formula: C37H72N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.623000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:925_SFG-WM_n:scan:6144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352264", "EXTRACTSCAN": "30725", "SCANS": "30725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6903002000-bfbc2a3bd461c6c088ba"}, "peaks": [[78.822701, 25.0], [78.958099, 58.0], [85.028503, 72.0], [87.007797, 38.0], [88.901299, 28.0], [89.017097, 39.0], [89.023499, 999.0], [90.026703, 78.0], [92.799797, 24.0], [95.012901, 41.0], [97.3311, 26.0], [101.016296, 42.0], [101.023399, 745.0], [102.026604, 84.0], [113.023598, 377.0], [114.026604, 67.0], [119.033997, 249.0], [131.033905, 39.0], [143.0336, 100.0], [145.432297, 27.0], [152.994797, 67.0], [161.044601, 63.0], [168.041306, 27.0], [179.055405, 54.0], [239.237, 30.0], [280.263611, 106.0], [281.269104, 52.0], [301.914307, 31.0], [305.032593, 84.0], [308.259186, 36.0], [309.269409, 26.0], [335.330688, 86.0], [336.334686, 77.0], [361.3125, 87.0], [362.313904, 102.0], [365.340607, 60.0], [366.344788, 89.0], [381.335114, 42.0], [406.367615, 77.0], [407.370789, 80.0], [439.425812, 28.0], [644.595398, 65.0], [645.601624, 428.0], [663.608582, 107.0], [811.643799, 32.0], [832.133728, 33.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank: D-fructose 1-phosphate|[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate (delta mass: 118.0637 Da; putative annotation: N/A; putative formula: C5H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Sept_m17:scan:111", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352265", "EXTRACTSCAN": "30726", "SCANS": "30726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bj-9810000000-99698d9862c849096584"}, "peaks": [[59.008801, 51.0], [69.895897, 38.0], [71.0084, 95.0], [73.024399, 45.0], [74.019699, 28.0], [78.954803, 999.0], [79.953003, 94.0], [80.961502, 26.0], [87.005997, 123.0], [88.037598, 82.0], [89.021599, 279.0], [92.926498, 144.0], [94.923401, 99.0], [96.959503, 59.0], [96.968697, 646.0], [101.023598, 88.0], [108.901001, 28.0], [110.984398, 172.0], [116.070602, 31.0], [124.0065, 957.0], [126.002296, 31.0], [128.034195, 52.0], [130.060898, 25.0], [132.029495, 33.0], [133.014099, 56.0], [135.030197, 210.0], [140.011093, 79.0], [150.041504, 98.0], [151.025604, 53.0], [152.995102, 36.0], [154.061203, 48.0], [154.927505, 31.0], [161.044693, 68.0], [166.016998, 35.0], [167.020096, 35.0], [168.0271, 101.0], [171.005997, 40.0], [179.055405, 38.0], [180.066803, 24.0], [181.965302, 70.0], [185.021301, 26.0], [198.917603, 40.0], [214.048096, 155.0], [241.011398, 37.0], [242.078705, 52.0], [243.965698, 38.0], [259.0224, 159.0], [267.0737, 107.0], [376.065887, 49.0], [377.082886, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 594.3257 Da; putative annotation: N/A; putative formula: C31H51N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.382000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-NEB24d:scan:7074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352266", "EXTRACTSCAN": "30727", "SCANS": "30727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9110000000-992e804ea233eac5bd08"}, "peaks": [[59.012199, 999.0], [71.0121, 70.0], [73.027901, 17.0], [85.027702, 33.0], [89.022797, 15.0], [92.193199, 16.0], [96.958603, 12.0], [99.007301, 19.0], [101.022797, 82.0], [113.023003, 51.0], [159.028595, 12.0], [161.044006, 57.0], [277.165192, 234.0], [409.208588, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1414.2815 Da; putative annotation: N/A; putative formula: C108H34N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1593.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:7773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352267", "EXTRACTSCAN": "30728", "SCANS": "30728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-4609000000-c25c3c3626fd5adb842b"}, "peaks": [[78.958, 28.0], [83.012901, 19.0], [85.028503, 68.0], [87.007301, 55.0], [89.023598, 840.0], [89.142899, 18.0], [95.012703, 53.0], [101.023598, 824.0], [102.027, 34.0], [113.023697, 382.0], [114.026802, 26.0], [119.033997, 229.0], [131.033798, 48.0], [143.033707, 72.0], [161.0448, 92.0], [179.055298, 51.0], [213.098007, 18.0], [263.236694, 20.0], [305.021698, 35.0], [305.061798, 47.0], [331.266296, 37.0], [333.279999, 999.0], [334.28299, 440.0], [335.288513, 137.0], [336.295105, 25.0], [339.326202, 27.0], [359.296112, 204.0], [360.298187, 132.0], [361.306885, 93.0], [362.313812, 44.0], [364.358093, 39.0], [365.349213, 21.0], [390.370514, 24.0], [446.30249, 46.0], [447.306793, 26.0], [464.310791, 94.0], [465.317902, 36.0], [466.319794, 31.0], [620.596008, 71.0], [621.601929, 52.0], [646.619629, 41.0], [647.616577, 38.0], [713.497375, 34.0], [780.610107, 23.0], [823.31543, 21.0], [1295.842651, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 57.0212 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:3310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352268", "EXTRACTSCAN": "30729", "SCANS": "30729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3930000000-a77d3c3c61d4f4ad0ec1"}, "peaks": [[57.036301, 65.0], [58.0326, 88.0], [59.014198, 111.0], [74.025398, 174.0], [80.962402, 156.0], [85.0298, 80.0], [86.025398, 161.0], [88.041603, 149.0], [100.040901, 116.0], [104.034698, 413.0], [112.041702, 153.0], [118.0495, 126.0], [124.039101, 161.0], [132.029694, 999.0], [144.032394, 173.0], [162.037003, 147.0], [195.052902, 283.0], [220.088104, 129.0], [282.083008, 898.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 161.179 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301356_JF_TARA_TREC_SPE_DOM_013_Z00_PPL_2_Neg:scan:3124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352269", "EXTRACTSCAN": "30730", "SCANS": "30730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01sj-9201200000-80b786d812dff7c0c13b"}, "peaks": [[57.033501, 156.0], [59.012901, 247.0], [68.730103, 81.0], [71.012901, 124.0], [73.028397, 121.0], [78.9179, 421.0], [79.956398, 360.0], [80.915703, 433.0], [80.964203, 610.0], [85.065102, 103.0], [87.007698, 110.0], [96.959198, 999.0], [97.028603, 111.0], [109.843002, 86.0], [111.045303, 88.0], [111.079399, 80.0], [113.059196, 101.0], [121.064903, 109.0], [123.080704, 105.0], [126.903801, 182.0], [127.038902, 80.0], [137.0961, 83.0], [160.169998, 85.0], [163.111206, 86.0], [170.940399, 77.0], [221.086197, 273.0], [221.114395, 135.0], [327.233093, 85.0], [329.249603, 106.0], [373.240112, 172.0], [373.282013, 103.0], [385.242188, 123.0], [417.223114, 251.0], [417.273407, 144.0], [461.204712, 344.0], [461.270996, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 68.038 Da; putative annotation: N/A; putative formula: C3H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098463_n:scan:2956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352270", "EXTRACTSCAN": "30731", "SCANS": "30731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aou-2890000000-925c0f775ea377df3071"}, "peaks": [[54.075298, 61.0], [59.537701, 72.0], [65.012901, 244.0], [66.008202, 105.0], [82.039803, 101.0], [86.987999, 80.0], [89.8899, 79.0], [106.039803, 999.0], [107.0354, 135.0], [111.392502, 83.0], [121.050797, 145.0], [132.055496, 104.0], [133.050705, 150.0], [162.077698, 114.0], [172.062103, 225.0], [185.082397, 209.0], [186.077896, 171.0], [213.0896, 134.0], [224.094696, 155.0], [225.091599, 135.0], [227.105194, 269.0], [228.100296, 169.0], [239.107193, 128.0], [251.106201, 210.0], [252.989502, 143.0], [266.115509, 261.0], [289.964111, 102.0], [292.984009, 160.0], [293.128693, 336.0], [293.180206, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5'-O-Acetyladenosine (delta mass: 75.015 Da; putative annotation: N/A; putative formula: C2H5NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC25_MSMS_200_400:scan:2435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352271", "EXTRACTSCAN": "30732", "SCANS": "30732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-ecfb9fbfa4404159dcea"}, "peaks": [[55.745499, 10.0], [58.349499, 13.0], [65.014503, 104.0], [67.446297, 11.0], [74.991096, 15.0], [78.959, 67.0], [79.9571, 14.0], [92.025497, 161.0], [107.0364, 394.0], [108.039497, 18.0], [134.047302, 999.0], [135.051102, 29.0], [154.410294, 12.0], [194.357605, 15.0], [195.785095, 12.0], [270.022308, 14.0], [355.358307, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 614.4932 Da; putative annotation: N/A; putative formula: C38H67N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "789.518000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:8512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352272", "EXTRACTSCAN": "30733", "SCANS": "30733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3290000000-8611091b767a6c0d716c"}, "peaks": [[59.0135, 70.0], [71.013199, 83.0], [71.013702, 118.0], [71.014297, 101.0], [75.007103, 97.0], [75.007698, 196.0], [75.008301, 301.0], [75.008904, 300.0], [75.009598, 191.0], [75.010201, 87.0], [85.027901, 102.0], [85.028603, 180.0], [85.029404, 242.0], [85.030098, 196.0], [85.0308, 114.0], [87.008301, 83.0], [87.009003, 75.0], [95.013901, 69.0], [99.007599, 90.0], [99.008598, 125.0], [99.009499, 106.0], [113.021202, 114.0], [113.0224, 273.0], [113.023499, 447.0], [113.024696, 521.0], [113.025803, 366.0], [113.026901, 192.0], [117.018799, 81.0], [175.023499, 87.0], [175.025696, 87.0], [249.059906, 99.0], [249.063705, 98.0], [277.204102, 112.0], [277.208496, 330.0], [277.212891, 563.0], [277.217194, 727.0], [277.221588, 560.0], [277.226013, 325.0], [277.230408, 101.0], [278.21759, 74.0], [278.221985, 78.0], [279.220093, 176.0], [279.224487, 474.0], [279.229004, 798.0], [279.233398, 999.0], [279.237793, 751.0], [279.242188, 428.0], [279.246704, 128.0], [280.235413, 86.0], [280.239899, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 170.1101 Da; putative annotation: N/A; putative formula: C13H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:R1_neg_2:scan:2170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352273", "EXTRACTSCAN": "30734", "SCANS": "30734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-4395000000-8c6b9d88ccef2b7a3fba"}, "peaks": [[57.033501, 129.0], [59.012901, 487.0], [71.012802, 123.0], [71.049202, 58.0], [73.028397, 132.0], [79.955803, 55.0], [80.963898, 53.0], [83.049301, 59.0], [85.028397, 105.0], [89.0233, 132.0], [96.958801, 99.0], [97.028397, 53.0], [99.043999, 64.0], [109.028603, 58.0], [109.064796, 60.0], [123.080597, 82.0], [125.023598, 118.0], [135.044403, 54.0], [135.080795, 80.0], [137.096405, 76.0], [149.059998, 122.0], [149.096603, 67.0], [151.0755, 64.0], [161.096497, 66.0], [163.075195, 57.0], [163.111893, 60.0], [173.117599, 60.0], [175.112, 68.0], [187.112305, 60.0], [189.091293, 57.0], [189.127808, 86.0], [203.108093, 69.0], [213.129105, 65.0], [215.144302, 60.0], [217.123901, 68.0], [225.126099, 59.0], [231.113098, 59.0], [231.139206, 725.0], [231.176498, 165.0], [239.145706, 60.0], [247.134201, 86.0], [257.118988, 102.0], [257.154602, 341.0], [275.129486, 304.0], [275.165497, 710.0], [275.199097, 74.0], [301.146088, 132.0], [319.119202, 436.0], [319.154785, 999.0], [319.19281, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 217.0954 Da; putative annotation: N/A; putative formula: C9H15NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:50:scan:260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352274", "EXTRACTSCAN": "30735", "SCANS": "30735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvr-5900040000-cfcadbc20bf13ab3bd81"}, "peaks": [[71.014, 63.0], [82.030296, 14.0], [83.014397, 22.0], [89.025101, 999.0], [97.030502, 13.0], [100.041397, 497.0], [101.025597, 112.0], [112.041901, 92.0], [119.036003, 38.0], [124.015701, 74.0], [124.0411, 17.0], [128.035797, 11.0], [130.191101, 10.0], [136.040497, 17.0], [138.056107, 58.0], [140.035904, 15.0], [142.050705, 20.0], [154.050705, 58.0], [156.066101, 62.0], [167.019699, 662.0], [184.059692, 56.0], [202.071304, 23.0], [234.099106, 59.0], [239.316803, 11.0], [288.1091, 44.0], [297.286194, 13.0], [306.119812, 134.0], [509.199188, 874.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 182.0944 Da; putative annotation: N/A; putative formula: C10H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_7:scan:1065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352275", "EXTRACTSCAN": "30736", "SCANS": "30736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8916000000-fe66d14b6c2601a6e52b"}, "peaks": [[57.0336, 194.0], [59.012798, 253.0], [71.012901, 136.0], [72.992104, 204.0], [73.028397, 217.0], [78.958, 133.0], [79.956299, 188.0], [80.964302, 285.0], [85.028503, 201.0], [87.007896, 423.0], [87.0439, 163.0], [95.049202, 117.0], [97.028099, 128.0], [97.064796, 113.0], [99.0075, 132.0], [99.044197, 192.0], [101.023399, 120.0], [111.007698, 105.0], [111.0439, 181.0], [113.023499, 120.0], [121.065102, 114.0], [123.044502, 171.0], [123.080597, 109.0], [125.023804, 134.0], [125.0597, 192.0], [135.080597, 115.0], [137.059998, 169.0], [139.039307, 145.0], [149.059998, 120.0], [149.0961, 140.0], [151.039001, 140.0], [151.0755, 200.0], [153.054993, 113.0], [163.075897, 134.0], [165.091797, 130.0], [167.070297, 126.0], [177.091507, 234.0], [181.087097, 121.0], [191.107193, 151.0], [193.086807, 130.0], [225.639893, 137.0], [235.097305, 140.0], [279.124298, 133.0], [283.115601, 123.0], [315.10199, 189.0], [315.138306, 178.0], [323.116699, 218.0], [341.084808, 134.0], [359.0896, 999.0], [359.132599, 892.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 218.0922 Da; putative annotation: N/A; putative formula: C9H10N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P1_NEG:scan:4179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352276", "EXTRACTSCAN": "30737", "SCANS": "30737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0319000000-47edda21e95c6c1f31ea"}, "peaks": [[59.012501, 64.0], [59.203701, 12.0], [62.219501, 14.0], [70.245598, 34.0], [78.451202, 16.0], [81.0187, 14.0], [107.0485, 19.0], [123.080101, 43.0], [135.043594, 89.0], [144.606796, 15.0], [147.044006, 20.0], [151.073593, 14.0], [163.038696, 172.0], [173.059494, 18.0], [175.039307, 34.0], [189.091095, 22.0], [191.0681, 86.0], [200.411102, 17.0], [201.055405, 44.0], [201.454193, 16.0], [217.085999, 113.0], [231.101395, 31.0], [251.424103, 16.0], [285.11261, 32.0], [287.128387, 21.0], [323.127014, 44.0], [325.143494, 20.0], [341.111115, 26.0], [351.120789, 161.0], [369.131897, 999.0], [387.143005, 40.0], [387.239105, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.0572 Da; putative annotation: N/A; putative formula: C29H20N4O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:6728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352277", "EXTRACTSCAN": "30738", "SCANS": "30738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-0f5fe881f643d3158135"}, "peaks": [[77.5942, 30.0], [83.013199, 31.0], [84.788399, 26.0], [85.028603, 87.0], [87.007698, 50.0], [89.023697, 999.0], [95.012802, 44.0], [95.314598, 28.0], [101.016296, 53.0], [101.023598, 811.0], [113.023804, 478.0], [119.034103, 235.0], [131.034302, 60.0], [143.033997, 97.0], [161.044907, 79.0], [179.055801, 50.0], [215.719894, 61.0], [215.741196, 31.0], [330.334595, 34.0], [353.342499, 61.0], [378.374115, 37.0], [634.612305, 151.0], [635.617126, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 848.432 Da; putative annotation: N/A; putative formula: C44H60N6O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1009.480000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:5558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352278", "EXTRACTSCAN": "30739", "SCANS": "30739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-9400000002-d14ef5f382cff4848186"}, "peaks": [[71.012604, 235.0], [72.991798, 35.0], [73.028099, 63.0], [75.003601, 22.0], [75.007401, 157.0], [75.051102, 28.0], [78.957703, 75.0], [79.955902, 28.0], [85.028297, 259.0], [87.007599, 102.0], [87.043602, 58.0], [89.023201, 97.0], [91.7976, 26.0], [92.926804, 29.0], [95.012398, 44.0], [96.9589, 999.0], [96.967903, 113.0], [99.0075, 189.0], [101.023102, 92.0], [103.038696, 47.0], [113.0233, 322.0], [115.038803, 65.0], [119.033798, 41.0], [131.033798, 222.0], [135.0439, 31.0], [139.002701, 26.0], [143.033997, 176.0], [145.050003, 32.0], [146.962494, 25.0], [147.050507, 23.0], [157.013397, 30.0], [161.023499, 48.0], [163.914993, 21.0], [168.867493, 22.0], [181.603897, 22.0], [205.071793, 140.0], [245.226593, 24.0], [302.802612, 27.0], [321.531586, 22.0], [407.725311, 30.0], [408.157288, 39.0], [483.061493, 21.0], [571.205994, 29.0], [587.310608, 23.0], [615.396606, 32.0], [621.984497, 23.0], [736.307312, 26.0], [893.47467, 37.0], [911.501587, 533.0], [912.499817, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Chloro-6H-thieno[2,3-b]pyrrole-5-carboxylic acid (delta mass: 47.0341 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:17_QC2_3_DDA_NEG:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352279", "EXTRACTSCAN": "30740", "SCANS": "30740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-9310000000-e244151f82efb740abad"}, "peaks": [[55.9142, 175.0], [55.917301, 248.0], [55.920399, 318.0], [55.9272, 335.0], [55.931999, 406.0], [55.935398, 201.0], [55.939301, 139.0], [55.941601, 217.0], [55.944599, 369.0], [55.945702, 361.0], [55.9515, 211.0], [55.9548, 172.0], [55.957802, 244.0], [55.966099, 176.0], [55.970001, 336.0], [55.978901, 250.0], [55.982498, 171.0], [55.988201, 178.0], [55.991199, 233.0], [56.000198, 181.0], [56.0033, 184.0], [56.012501, 132.0], [56.015499, 173.0], [71.821297, 160.0], [71.833397, 197.0], [71.838799, 261.0], [71.8517, 197.0], [71.855797, 263.0], [71.866699, 148.0], [71.875603, 189.0], [71.887604, 132.0], [71.893402, 170.0], [71.9077, 128.0], [85.331902, 263.0], [95.642899, 146.0], [95.657097, 193.0], [95.694298, 139.0], [123.045197, 457.0], [133.597794, 121.0], [167.035095, 999.0], [167.071701, 345.0], [167.910797, 124.0], [199.141495, 128.0], [199.5159, 139.0], [199.537903, 177.0], [199.589401, 142.0], [199.621201, 179.0], [199.765305, 132.0], [199.950195, 174.0], [203.002106, 949.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 604.1216 Da; putative annotation: N/A; putative formula: C31H24O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Medicago-1-442-4c-S_IR02_rerun_249:scan:4997", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352280", "EXTRACTSCAN": "30741", "SCANS": "30741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pm-3932060200-11804b123769d0933646"}, "peaks": [[56.068199, 11.0], [56.973, 11.0], [59.012402, 15.0], [61.545898, 10.0], [71.012398, 67.0], [72.9916, 134.0], [75.007103, 34.0], [85.028099, 108.0], [87.007202, 31.0], [95.012299, 16.0], [99.007401, 124.0], [111.254097, 14.0], [111.701698, 13.0], [113.023003, 230.0], [115.001999, 21.0], [117.033501, 23.0], [129.016998, 15.0], [134.035995, 333.0], [149.059906, 33.0], [157.013107, 16.0], [175.023697, 84.0], [175.039001, 34.0], [178.026398, 27.0], [193.049805, 636.0], [221.359604, 13.0], [269.045502, 534.0], [278.583496, 13.0], [289.056488, 17.0], [305.8862, 14.0], [333.046204, 252.0], [351.059906, 30.0], [369.082794, 72.0], [527.10437, 999.0], [603.102173, 43.0], [797.158813, 464.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ctrinin hydrate (delta mass: 132.0423 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_97:scan:1591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352281", "EXTRACTSCAN": "30742", "SCANS": "30742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-0029000000-b29a88b867259afe82ce"}, "peaks": [[153.203201, 29.0], [190.955994, 17.0], [201.064499, 19.0], [205.115799, 18.0], [207.102997, 17.0], [217.182007, 28.0], [223.078506, 14.0], [231.166397, 25.0], [232.8918, 23.0], [235.009705, 17.0], [237.319107, 20.0], [239.140594, 12.0], [241.124298, 14.0], [247.126297, 24.0], [249.212296, 65.0], [251.005402, 16.0], [253.171799, 18.0], [256.980011, 12.0], [261.082489, 26.0], [261.903687, 12.0], [265.190002, 38.0], [267.093994, 75.0], [269.276794, 13.0], [273.149994, 16.0], [279.101593, 57.0], [283.198608, 21.0], [290.924988, 17.0], [293.092987, 197.0], [295.241089, 13.0], [297.073608, 12.0], [305.096497, 33.0], [309.338501, 36.0], [311.187988, 191.0], [312.168488, 20.0], [317.0896, 41.0], [319.13681, 82.0], [323.052185, 59.0], [325.109192, 28.0], [327.143097, 30.0], [337.13269, 478.0], [338.960388, 17.0], [353.15329, 93.0], [355.097412, 999.0], [363.223907, 73.0], [367.05191, 123.0], [369.441406, 17.0], [371.325989, 20.0], [380.511292, 24.0], [381.108704, 876.0], [390.199005, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 266.0791 Da; putative annotation: P-CRESOL GLUCURONIDE; putative formula: C13H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352282", "EXTRACTSCAN": "30743", "SCANS": "30743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6920000000-f86aee245ef66709cce5"}, "peaks": [[57.0336, 277.0], [59.012798, 415.0], [71.012703, 305.0], [72.992104, 764.0], [73.028603, 999.0], [75.007698, 352.0], [83.012802, 219.0], [83.049004, 199.0], [85.028297, 317.0], [87.0075, 409.0], [97.028397, 432.0], [99.007698, 328.0], [99.044197, 221.0], [101.023102, 311.0], [107.0494, 306.0], [109.028099, 237.0], [109.064697, 220.0], [111.0438, 274.0], [113.0233, 373.0], [115.039497, 214.0], [121.064598, 289.0], [123.043999, 344.0], [125.023201, 334.0], [125.059998, 275.0], [137.059906, 283.0], [139.038895, 271.0], [145.049194, 190.0], [147.044296, 188.0], [147.080902, 200.0], [149.060104, 312.0], [151.0392, 199.0], [153.055496, 248.0], [161.059494, 209.0], [163.075806, 251.0], [165.054703, 209.0], [167.070297, 197.0], [179.070206, 187.0], [179.106201, 183.0], [183.065002, 179.0], [189.091705, 252.0], [191.071899, 202.0], [195.065399, 179.0], [201.091599, 212.0], [205.085693, 212.0], [219.051895, 387.0], [219.0784, 486.0], [233.118393, 239.0], [235.097305, 184.0], [429.135895, 302.0], [429.177887, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 144.0409 Da; putative annotation: N/A; putative formula: C6H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_14:scan:4370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352283", "EXTRACTSCAN": "30744", "SCANS": "30744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-5309000000-67af4807aa3a885f15fc"}, "peaks": [[57.258598, 38.0], [59.012402, 87.0], [70.996002, 38.0], [71.012299, 100.0], [71.042198, 37.0], [72.9916, 45.0], [75.007301, 389.0], [85.027901, 169.0], [87.007401, 66.0], [91.233597, 46.0], [99.0075, 56.0], [113.022903, 239.0], [136.995407, 42.0], [143.034393, 49.0], [161.044693, 192.0], [179.054596, 56.0], [191.055298, 82.0], [201.087097, 62.0], [337.076904, 999.0], [357.339111, 45.0], [369.102112, 720.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 280.1674 Da; putative annotation: N/A; putative formula: C16H24O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:50_EPA_acid_H2O2_KOH_phosphite:scan:1363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352284", "EXTRACTSCAN": "30745", "SCANS": "30745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-9707500000-6c29ca874fafef5b5bb8"}, "peaks": [[54.361198, 71.0], [57.034401, 129.0], [59.013802, 186.0], [62.964001, 135.0], [63.033001, 76.0], [69.0345, 92.0], [72.992996, 182.0], [73.029297, 86.0], [78.959, 78.0], [80.974602, 290.0], [81.260002, 74.0], [83.050201, 172.0], [95.050201, 104.0], [99.044998, 170.0], [107.050301, 128.0], [109.065804, 95.0], [115.0401, 100.0], [116.508797, 93.0], [123.081497, 88.0], [127.076599, 129.0], [134.339996, 75.0], [145.050598, 145.0], [147.0811, 89.0], [161.096695, 79.0], [167.107605, 167.0], [173.969193, 87.0], [179.107605, 74.0], [179.591095, 76.0], [180.642502, 77.0], [226.660202, 80.0], [307.191101, 112.0], [323.187012, 114.0], [351.182007, 293.0], [367.213104, 575.0], [369.191589, 217.0], [395.171692, 173.0], [413.181793, 999.0], [413.215515, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 305.0698 Da; putative annotation: N/A; putative formula: C19H15NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "498.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Plasma_Rat_Z:scan:928", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352285", "EXTRACTSCAN": "30746", "SCANS": "30746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4910200000-0b3d99ec505874a14102"}, "peaks": [[57.033901, 25.0], [58.005299, 29.0], [59.0131, 113.0], [62.7201, 15.0], [71.013298, 285.0], [72.992599, 736.0], [75.008102, 144.0], [81.6418, 18.0], [83.013702, 21.0], [85.029099, 163.0], [87.008301, 99.0], [89.0242, 45.0], [99.008499, 24.0], [111.008003, 22.0], [112.016899, 91.0], [112.986, 28.0], [113.024399, 297.0], [129.019699, 19.0], [133.014404, 253.0], [134.097794, 23.0], [139.001495, 37.0], [141.001602, 136.0], [153.017105, 91.0], [154.996307, 999.0], [157.012695, 45.0], [164.928299, 21.0], [166.996094, 45.0], [174.957001, 28.0], [197.0065, 339.0], [198.059402, 830.0], [198.264999, 19.0], [199.063202, 28.0], [201.022797, 26.0], [233.066498, 388.0], [264.033508, 75.0], [290.124786, 75.0], [294.888794, 33.0], [300.090302, 23.0], [305.202209, 23.0], [321.308289, 22.0], [322.075409, 84.0], [378.086395, 23.0], [491.544891, 19.0], [498.104706, 889.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Skatole (delta mass: 99.9097 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_4_C:scan:2244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352286", "EXTRACTSCAN": "30747", "SCANS": "30747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0920000000-4212d9b61f396d798e5b"}, "peaks": [[99.0075, 11.0], [99.924599, 11.0], [100.932297, 206.0], [115.919403, 999.0], [116.919701, 51.0], [116.927399, 43.0], [125.096298, 13.0], [130.050095, 33.0], [132.922195, 27.0], [158.036102, 23.0], [184.998199, 51.0], [186.030304, 97.0], [212.009796, 338.0], [229.181198, 14.0], [230.020798, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 283.9927 Da; putative annotation: N/A; putative formula: C10H8N2O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:1810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352287", "EXTRACTSCAN": "30748", "SCANS": "30748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0048090000-7c1893eba45a2969f7db"}, "peaks": [[96.973, 66.0], [124.008797, 66.0], [199.002899, 21.0], [222.956604, 44.0], [235.040298, 125.0], [259.024994, 71.0], [259.034912, 95.0], [260.923096, 119.0], [261.030396, 215.0], [271.024902, 24.0], [282.981201, 124.0], [302.925293, 116.0], [325.001404, 160.0], [362.952087, 929.0], [362.975098, 197.0], [445.10849, 62.0], [482.993805, 65.0], [543.021179, 999.0], [543.054504, 551.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 526.4266 Da; putative annotation: N/A; putative formula: C30H59N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "701.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352288", "EXTRACTSCAN": "30749", "SCANS": "30749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9580000000-49299ff91a49efd7b189"}, "peaks": [[55.017799, 70.0], [56.312401, 74.0], [57.0336, 74.0], [59.012798, 419.0], [63.036201, 56.0], [65.707397, 67.0], [65.733597, 57.0], [68.473503, 75.0], [71.012901, 554.0], [72.992104, 99.0], [73.028603, 89.0], [74.471199, 56.0], [74.473503, 72.0], [75.007797, 232.0], [79.405403, 56.0], [85.028503, 473.0], [87.007797, 180.0], [89.023399, 106.0], [95.012802, 117.0], [99.007698, 361.0], [103.835098, 68.0], [113.023499, 827.0], [116.363297, 59.0], [116.368797, 67.0], [125.096397, 179.0], [157.013702, 91.0], [160.8853, 66.0], [181.123398, 111.0], [183.101303, 67.0], [183.138397, 341.0], [186.961304, 59.0], [187.097305, 175.0], [197.7686, 64.0], [207.102798, 127.0], [207.921799, 60.0], [209.118301, 131.0], [209.756699, 111.0], [209.768402, 166.0], [225.113297, 696.0], [226.116592, 246.0], [227.128998, 185.0], [243.735504, 69.0], [245.964401, 62.0], [255.233093, 999.0], [256.235992, 299.0], [303.507904, 89.0], [622.864685, 62.0], [700.500916, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 523.4626 Da; putative annotation: N/A; putative formula: C33H57N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "716.498000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:4307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352289", "EXTRACTSCAN": "30750", "SCANS": "30750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9420000000-c636e3f1b59eaefbd9f0"}, "peaks": [[57.033501, 57.0], [59.012798, 392.0], [60.9566, 58.0], [65.993896, 57.0], [66.052696, 50.0], [68.776398, 68.0], [70.571198, 52.0], [71.012802, 617.0], [72.991997, 166.0], [75.007698, 131.0], [80.964104, 77.0], [82.520401, 63.0], [85.028503, 621.0], [87.007797, 279.0], [89.023201, 128.0], [99.007698, 122.0], [101.212997, 69.0], [113.023499, 999.0], [115.6782, 62.0], [116.3675, 58.0], [117.018097, 58.0], [144.5495, 63.0], [175.023697, 71.0], [176.274094, 64.0], [197.117798, 132.0], [209.219193, 179.0], [209.231598, 110.0], [216.828705, 56.0], [223.197998, 68.0], [225.112701, 76.0], [243.123795, 63.0], [255.233002, 251.0], [303.506287, 110.0], [338.638794, 61.0], [458.684387, 60.0], [716.49762, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 671.6557 Da; putative annotation: N/A; putative formula: C41H81N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.712000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:7373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352290", "EXTRACTSCAN": "30751", "SCANS": "30751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-31d8fe0bac2026af12cd"}, "peaks": [[76.290398, 27.0], [83.012901, 64.0], [85.028297, 96.0], [87.007599, 56.0], [89.023499, 999.0], [95.012802, 73.0], [100.687599, 29.0], [101.023399, 888.0], [113.023399, 473.0], [119.033997, 246.0], [131.033997, 52.0], [137.439896, 28.0], [143.033905, 90.0], [161.044403, 94.0], [177.753204, 25.0], [179.054901, 39.0], [263.237, 33.0], [264.260712, 30.0], [278.90799, 32.0], [305.0289, 56.0], [379.877686, 31.0], [407.389099, 59.0], [432.418396, 114.0], [600.174622, 35.0], [688.655273, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 510.4816 Da; putative annotation: N/A; putative formula: C36H62O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.517000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep1_5uL:scan:3483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352291", "EXTRACTSCAN": "30752", "SCANS": "30752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9400010800-1013f0032736c5c9fc56"}, "peaks": [[57.032799, 38.0], [59.012199, 161.0], [61.986599, 67.0], [62.412498, 15.0], [63.664501, 16.0], [68.207802, 16.0], [71.0121, 367.0], [72.015701, 27.0], [72.991402, 135.0], [74.418503, 19.0], [75.007004, 109.0], [75.613701, 16.0], [85.027702, 361.0], [86.030899, 31.0], [87.007004, 137.0], [89.022598, 175.0], [93.593102, 19.0], [99.007004, 81.0], [101.022499, 22.0], [103.001801, 33.0], [105.759399, 17.0], [113.022697, 600.0], [114.026001, 51.0], [115.0019, 28.0], [117.017403, 41.0], [135.445099, 19.0], [175.022903, 39.0], [193.033798, 31.0], [197.189301, 45.0], [202.056503, 19.0], [268.229401, 27.0], [282.2771, 27.0], [388.980713, 20.0], [412.9776, 21.0], [508.470612, 43.0], [509.471893, 25.0], [520.87561, 20.0], [526.478882, 96.0], [527.486816, 90.0], [562.974426, 29.0], [642.970215, 30.0], [685.49823, 34.0], [702.513672, 783.0], [703.516479, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 27.9947 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:18_3_spec_M_SAMPLE_WT_MYM_7_B6_Neg:scan:2486", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352292", "EXTRACTSCAN": "30753", "SCANS": "30753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbd-0960000000-c022fccad0c02980313a"}, "peaks": [[71.012299, 11.0], [73.027702, 18.0], [78.917099, 32.0], [91.940804, 13.0], [94.028198, 37.0], [96.958603, 24.0], [101.038002, 699.0], [115.053802, 20.0], [117.032997, 316.0], [119.048599, 999.0], [120.043503, 14.0], [121.027802, 89.0], [121.732697, 11.0], [129.033203, 85.0], [130.040802, 50.0], [131.048706, 85.0], [135.043503, 84.0], [143.048706, 132.0], [145.028, 60.0], [147.043701, 492.0], [159.043503, 18.0], [171.044098, 67.0], [175.038696, 22.0], [175.684097, 11.0], [179.0858, 14.0], [187.039001, 12.0], [188.046402, 29.0], [190.118393, 12.0], [191.086304, 19.0], [195.0793, 12.0], [202.077698, 20.0], [203.086105, 82.0], [209.096405, 82.0], [219.0802, 42.0], [221.096405, 229.0], [223.0755, 14.0], [230.074097, 81.0], [231.081207, 166.0], [237.091904, 67.0], [247.075699, 141.0], [248.854797, 18.0], [249.092407, 154.0], [249.1436, 17.0], [263.163788, 12.0], [265.086609, 17.0], [275.071411, 15.0], [292.84549, 24.0], [293.081909, 995.0], [293.178314, 48.0], [293.20871, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 57.1719 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_MOCK_24HRS_5_Lipid_004_NEG_23Nov16_Precious_HSS-T3_A924:scan:7692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352293", "EXTRACTSCAN": "30754", "SCANS": "30754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05o0-0920000000-103db01e27c6063b2a65"}, "peaks": [[94.278503, 21.0], [113.162598, 142.0], [115.0634, 151.0], [117.055099, 15.0], [123.203903, 15.0], [129.166702, 72.0], [138.420197, 34.0], [139.201904, 120.0], [140.182297, 21.0], [141.094498, 27.0], [142.134705, 92.0], [145.253006, 29.0], [151.471603, 26.0], [152.322495, 45.0], [153.692596, 100.0], [155.070206, 153.0], [156.124802, 44.0], [157.374802, 12.0], [165.218201, 176.0], [167.117401, 36.0], [168.1763, 107.0], [169.107498, 425.0], [170.034195, 77.0], [183.204605, 999.0], [185.247498, 73.0], [198.205597, 201.0], [199.269302, 109.0], [200.370895, 357.0], [209.117599, 450.0], [210.258804, 104.0], [211.107193, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Hydroxy-2-(naphthalen-2-yl)acetamide (delta mass: 61.0633 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_194NEG:scan:4843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352295", "EXTRACTSCAN": "30756", "SCANS": "30756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5932040000-b36550d66aed17e06166"}, "peaks": [[51.050701, 69.0], [75.337402, 65.0], [85.030197, 437.0], [93.395599, 57.0], [95.014801, 291.0], [96.9608, 131.0], [99.009499, 168.0], [113.025497, 999.0], [117.020203, 80.0], [121.030502, 108.0], [125.981499, 57.0], [126.551804, 71.0], [129.020798, 62.0], [145.746902, 60.0], [154.125, 176.0], [175.026596, 312.0], [176.227295, 63.0], [180.104202, 67.0], [198.115601, 80.0], [243.035904, 268.0], [244.039505, 237.0], [290.179108, 245.0], [319.591309, 69.0], [334.170197, 530.0], [418.948395, 69.0], [510.2034, 771.0], [510.25769, 343.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 115.0663 Da; putative annotation: N/A; putative formula: C4H10N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "456.175000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:3878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352296", "EXTRACTSCAN": "30757", "SCANS": "30757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-4921000000-531a389544098e02e692"}, "peaks": [[44.013802, 142.0], [44.9963, 142.0], [59.015202, 142.0], [61.981602, 142.0], [71.011597, 661.0], [72.013496, 142.0], [73.033203, 142.0], [75.007599, 142.0], [85.025803, 165.0], [87.008301, 142.0], [89.026802, 496.0], [90.024101, 142.0], [97.946404, 142.0], [100.987801, 142.0], [113.020203, 661.0], [114.018898, 165.0], [115.0009, 999.0], [116.005302, 661.0], [119.032501, 165.0], [120.035797, 142.0], [131.031799, 165.0], [132.077896, 142.0], [143.031799, 142.0], [159.026199, 330.0], [161.040497, 330.0], [168.9814, 142.0], [171.966797, 142.0], [179.052597, 496.0], [180.050705, 165.0], [214.986099, 142.0], [219.052094, 142.0], [235.078598, 142.0], [245.068604, 142.0], [248.054306, 142.0], [264.144104, 142.0], [272.099213, 142.0], [286.916595, 142.0], [308.032806, 142.0], [330.966492, 142.0], [346.968811, 142.0], [378.945587, 330.0], [419.992188, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 178.0501 Da; putative annotation: N/A; putative formula: C7H16O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:3638", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352297", "EXTRACTSCAN": "30758", "SCANS": "30758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06vi-3920100000-97bc2a0d25b878644687"}, "peaks": [[44.996498, 74.0], [59.011101, 148.0], [71.009499, 74.0], [72.993797, 74.0], [85.0261, 74.0], [87.001999, 74.0], [89.021896, 428.0], [91.001801, 74.0], [101.023499, 74.0], [105.014503, 74.0], [113.022102, 412.0], [119.037498, 111.0], [129.013107, 37.0], [131.032303, 111.0], [139.003693, 37.0], [141.019196, 74.0], [143.032394, 111.0], [149.044205, 74.0], [153.019897, 37.0], [156.9776, 74.0], [159.026794, 196.0], [161.042892, 222.0], [168.989304, 74.0], [171.0215, 37.0], [177.037399, 74.0], [178.048599, 37.0], [178.493301, 37.0], [179.055206, 999.0], [196.965393, 37.0], [207.053802, 37.0], [213.039795, 74.0], [217.006805, 37.0], [219.048798, 37.0], [225.059006, 74.0], [229.008301, 74.0], [236.988098, 37.0], [238.982697, 111.0], [240.985703, 37.0], [242.977203, 74.0], [254.975494, 37.0], [257.010406, 37.0], [261.06601, 37.0], [266.980286, 37.0], [268.977203, 37.0], [297.048889, 111.0], [339.091095, 37.0], [339.212799, 74.0], [454.957611, 37.0], [459.32959, 476.0], [500.954315, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose (delta mass: 233.4545 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:5663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352298", "EXTRACTSCAN": "30759", "SCANS": "30759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06y9-9510000000-25d2700fc0cc2b4b6a1b"}, "peaks": [[55.017502, 62.0], [57.033298, 110.0], [59.012501, 562.0], [61.987, 46.0], [71.012497, 478.0], [72.991699, 190.0], [73.028099, 116.0], [75.007301, 465.0], [83.012497, 53.0], [85.028099, 999.0], [86.031197, 43.0], [87.007301, 192.0], [89.023003, 159.0], [95.012497, 105.0], [97.028, 41.0], [99.0075, 245.0], [101.023102, 293.0], [103.002296, 58.0], [111.007698, 107.0], [113.015404, 38.0], [113.023201, 728.0], [115.002602, 84.0], [117.017899, 55.0], [129.018204, 115.0], [131.033798, 39.0], [133.012894, 75.0], [135.028702, 38.0], [149.044998, 112.0], [151.000305, 129.0], [154.995102, 128.0], [157.012894, 42.0], [161.0448, 47.0], [165.016006, 48.0], [176.928802, 74.0], [191.055099, 76.0], [193.034302, 36.0], [194.9384, 46.0], [207.086594, 205.0], [216.989807, 48.0], [228.988602, 37.0], [240.988998, 45.0], [254.906403, 58.0], [266.986694, 64.0], [272.995392, 43.0], [274.881409, 74.0], [290.985809, 36.0], [302.985291, 38.0], [314.873901, 145.0], [370.868286, 147.0], [377.109589, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 129.0326 Da; putative annotation: N/A; putative formula: C7H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_31_HILICneg:scan:9888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352299", "EXTRACTSCAN": "30760", "SCANS": "30760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ap0-5956000000-55ec6c73723fbf282373"}, "peaks": [[42.273998, 119.0], [44.815601, 113.0], [47.260799, 121.0], [71.014198, 150.0], [85.010498, 279.0], [115.0215, 158.0], [116.024399, 126.0], [127.0214, 163.0], [128.0242, 132.0], [129.868301, 118.0], [146.037292, 146.0], [157.033005, 121.0], [187.042496, 130.0], [188.046204, 264.0], [217.050705, 113.0], [218.0569, 363.0], [246.516907, 128.0], [248.069595, 183.0], [308.087708, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 40.0361 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:7657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352300", "EXTRACTSCAN": "30761", "SCANS": "30761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gdj-5916000000-5bf8d4b7ced40044fb39"}, "peaks": [[57.034801, 71.0], [83.748001, 18.0], [84.939102, 236.0], [99.926102, 766.0], [100.917198, 31.0], [100.933998, 554.0], [115.921898, 44.0], [116.9291, 999.0], [116.9505, 41.0], [127.958, 27.0], [143.072693, 47.0], [179.1082, 36.0], [180.111694, 24.0], [181.1194, 21.0], [223.0979, 34.0], [224.095795, 31.0], [225.022705, 24.0], [261.145813, 31.0], [262.154388, 35.0], [263.157501, 86.0], [266.024414, 22.0], [275.197205, 31.0], [315.143188, 58.0], [315.225494, 45.0], [333.154907, 45.0], [333.248413, 23.0], [341.120392, 49.0], [359.203613, 238.0], [377.141296, 458.0], [377.224304, 381.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 218.1517 Da; putative annotation: N/A; putative formula: C11H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:1326", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352301", "EXTRACTSCAN": "30762", "SCANS": "30762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9226000000-e746e5741bb93ee31517"}, "peaks": [[59.0107, 39.0], [59.0131, 446.0], [66.0644, 28.0], [71.0131, 154.0], [72.992798, 29.0], [75.008003, 96.0], [78.6091, 30.0], [85.029099, 49.0], [87.008202, 262.0], [89.023903, 122.0], [91.890198, 38.0], [92.195297, 34.0], [98.5849, 34.0], [101.024696, 35.0], [105.019096, 143.0], [117.018898, 42.0], [117.655502, 28.0], [127.113297, 35.0], [137.4384, 38.0], [203.501495, 31.0], [229.646698, 36.0], [259.15509, 70.0], [277.166107, 146.0], [289.164307, 58.0], [299.856293, 33.0], [307.175903, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 110.1095 Da; putative annotation: N/A; putative formula: C8H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:1271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352302", "EXTRACTSCAN": "30763", "SCANS": "30763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9407000000-9a583e198470de1872b0"}, "peaks": [[52.458401, 44.0], [55.018101, 60.0], [57.033699, 54.0], [59.013, 87.0], [63.885899, 46.0], [71.013199, 128.0], [71.049599, 95.0], [72.9925, 53.0], [75.008202, 403.0], [79.105003, 52.0], [83.013, 46.0], [84.379799, 48.0], [85.028999, 270.0], [87.008202, 52.0], [87.876297, 52.0], [93.033997, 131.0], [95.013397, 61.0], [97.065697, 89.0], [101.024101, 72.0], [105.019096, 78.0], [113.024696, 142.0], [127.112701, 72.0], [133.065704, 54.0], [135.7603, 48.0], [145.066299, 72.0], [148.768204, 53.0], [155.107498, 93.0], [158.662994, 56.0], [183.082108, 67.0], [184.615601, 58.0], [185.096405, 83.0], [247.319702, 58.0], [305.138702, 999.0], [305.164215, 547.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 40.9927 Da; putative annotation: N/A; putative formula: CH-1NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_58RZM_BESC-833-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run555:scan:5538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352303", "EXTRACTSCAN": "30764", "SCANS": "30764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-d8c09369c9e7d5715503"}, "peaks": [[51.511101, 18.0], [59.0131, 999.0], [59.786999, 19.0], [69.6548, 23.0], [71.013298, 87.0], [72.992897, 24.0], [73.0289, 63.0], [80.132202, 18.0], [83.013802, 21.0], [85.029297, 56.0], [87.360199, 19.0], [89.024101, 23.0], [101.0243, 204.0], [113.024597, 47.0], [122.312698, 18.0], [124.637901, 23.0], [129.019302, 23.0], [129.132095, 20.0], [131.0345, 47.0], [137.751694, 20.0], [141.955093, 20.0], [151.439804, 23.0], [153.675003, 21.0], [161.045303, 142.0], [169.806396, 20.0], [204.198105, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 554.2957 Da; putative annotation: N/A; putative formula: C27H46N4O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352304", "EXTRACTSCAN": "30765", "SCANS": "30765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05xs-9320000100-201ac5c06903829c8353"}, "peaks": [[57.967701, 110.0], [59.012798, 304.0], [69.0336, 231.0], [71.012802, 409.0], [72.992104, 179.0], [73.028297, 257.0], [75.007797, 999.0], [79.017998, 125.0], [79.956497, 190.0], [80.684097, 114.0], [85.028801, 146.0], [89.023499, 244.0], [95.012901, 172.0], [97.028503, 380.0], [99.007797, 546.0], [101.023102, 197.0], [105.054298, 134.0], [109.028702, 139.0], [113.023003, 235.0], [125.023201, 184.0], [133.050003, 148.0], [137.493698, 106.0], [155.081604, 112.0], [157.049805, 164.0], [184.773804, 112.0], [218.470001, 359.0], [218.495804, 315.0], [221.477493, 115.0], [253.053497, 194.0], [283.039795, 121.0], [299.095215, 117.0], [303.171692, 143.0], [368.596497, 123.0], [534.379883, 110.0], [705.348694, 620.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(phenylmethoxy)-2H-3,4,5,6-tetrahydropyra n-3-yl]acetamide CollisionEnergy:205060\"\" (delta mass: 66.9819 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352305", "EXTRACTSCAN": "30766", "SCANS": "30766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-5932000000-451fb27fb0b9690194da"}, "peaks": [[57.0336, 129.0], [59.012798, 724.0], [71.012604, 248.0], [72.991997, 292.0], [80.964203, 163.0], [83.012802, 243.0], [85.028503, 322.0], [87.007698, 380.0], [96.959, 127.0], [98.023598, 138.0], [99.007698, 137.0], [99.9245, 138.0], [100.039398, 874.0], [110.023598, 229.0], [110.060097, 134.0], [112.039398, 999.0], [113.023399, 256.0], [116.359703, 158.0], [124.039497, 303.0], [126.0187, 148.0], [127.039001, 199.0], [128.0345, 194.0], [138.055298, 289.0], [142.050095, 148.0], [149.060394, 129.0], [150.055206, 134.0], [154.049805, 149.0], [159.080994, 130.0], [164.070694, 134.0], [175.076004, 150.0], [187.112595, 168.0], [202.072006, 337.0], [202.122803, 162.0], [204.102203, 130.0], [229.086304, 147.0], [230.117493, 182.0], [247.096298, 140.0], [247.144699, 127.0], [248.128693, 147.0], [259.351807, 136.0], [272.093506, 164.0], [273.111694, 130.0], [291.086212, 189.0], [292.118591, 185.0], [318.098297, 167.0], [334.091614, 132.0], [335.07901, 134.0], [335.125, 328.0], [337.09259, 204.0], [337.1315, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isobutyrylphloroglucinol (delta mass: 86.0735 Da; putative annotation: N/A; putative formula: C5H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301348_JF_TARA_TREC_SPE_DOM_011_Z00_PPL_2_Neg:scan:2592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352306", "EXTRACTSCAN": "30767", "SCANS": "30767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-3890000000-90c03f3bc0fec167814a"}, "peaks": [[57.0336, 114.0], [59.012798, 92.0], [71.049103, 37.0], [72.991898, 37.0], [73.028397, 52.0], [78.9179, 90.0], [79.956299, 89.0], [80.915802, 156.0], [80.964203, 84.0], [83.012703, 34.0], [83.049103, 81.0], [85.028503, 35.0], [85.064903, 70.0], [96.959297, 108.0], [97.064796, 38.0], [109.065102, 192.0], [111.044197, 406.0], [113.023598, 150.0], [127.1119, 94.0], [137.096405, 58.0], [149.023697, 36.0], [149.096298, 105.0], [161.023499, 72.0], [161.060104, 59.0], [165.127808, 39.0], [167.107193, 999.0], [175.111893, 42.0], [177.127808, 74.0], [191.143906, 55.0], [193.0858, 66.0], [193.122696, 102.0], [193.159393, 115.0], [201.150101, 42.0], [205.013596, 35.0], [205.050095, 51.0], [205.122894, 113.0], [209.154495, 55.0], [219.139008, 254.0], [219.1745, 37.0], [236.954193, 228.0], [237.055603, 65.0], [237.075607, 36.0], [237.149704, 378.0], [263.131104, 69.0], [280.903687, 42.0], [280.945496, 53.0], [281.082001, 67.0], [281.105103, 120.0], [281.139496, 850.0], [281.1763, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_12:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352307", "EXTRACTSCAN": "30768", "SCANS": "30768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-9512000000-914b0415f744cbde4978"}, "peaks": [[57.033501, 82.0], [59.013, 200.0], [65.002403, 131.0], [68.997398, 125.0], [69.033501, 566.0], [71.012901, 239.0], [73.028503, 134.0], [74.730904, 52.0], [78.958298, 92.0], [81.0336, 92.0], [83.012802, 999.0], [83.049004, 84.0], [85.028702, 177.0], [87.0448, 73.0], [89.023201, 82.0], [89.319, 60.0], [95.013199, 65.0], [97.028603, 110.0], [99.007698, 68.0], [101.0233, 306.0], [103.002899, 112.0], [109.028603, 117.0], [110.023697, 71.0], [113.0233, 500.0], [117.018303, 66.0], [121.064102, 72.0], [124.559799, 57.0], [125.872803, 66.0], [127.039398, 243.0], [127.869003, 66.0], [131.339996, 74.0], [135.044296, 71.0], [141.055603, 59.0], [145.050293, 59.0], [159.065598, 77.0], [162.838196, 83.0], [163.639801, 66.0], [219.679993, 428.0], [225.242401, 58.0], [302.113495, 67.0], [303.153198, 112.0], [305.115692, 56.0], [337.09491, 144.0], [337.136505, 67.0], [345.165894, 150.0], [381.134308, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 11.7965 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.842000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_C1:scan:474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352308", "EXTRACTSCAN": "30769", "SCANS": "30769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9400000000-169e09d1a756996496cb"}, "peaks": [[57.034302, 80.0], [58.005699, 22.0], [59.013599, 432.0], [69.034599, 31.0], [71.013802, 352.0], [72.993202, 32.0], [73.029404, 999.0], [75.008698, 13.0], [81.0345, 41.0], [83.013702, 89.0], [85.029404, 383.0], [87.008904, 47.0], [89.024399, 72.0], [95.013802, 25.0], [97.029503, 24.0], [101.0243, 127.0], [113.024399, 149.0], [114.907303, 13.0], [115.020699, 68.0], [116.9217, 13.0], [116.929199, 46.0], [131.035004, 140.0], [132.917801, 127.0], [160.842102, 428.0], [160.892593, 124.0], [161.024597, 19.0], [161.045807, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 705.6059 Da; putative annotation: N/A; putative formula: C47H79NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "884.662000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SFG-WM_n:scan:6868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352309", "EXTRACTSCAN": "30770", "SCANS": "30770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-5900000000-260432297ee0a13b5fe1"}, "peaks": [[83.012802, 36.0], [85.028297, 108.0], [87.007599, 68.0], [89.023499, 999.0], [89.0298, 23.0], [90.026604, 106.0], [91.027802, 46.0], [95.0131, 47.0], [95.432404, 25.0], [96.016403, 30.0], [101.016403, 62.0], [101.023499, 947.0], [102.0271, 162.0], [111.198196, 32.0], [113.023499, 443.0], [114.026703, 78.0], [119.033897, 233.0], [120.036903, 40.0], [131.033295, 60.0], [143.033997, 96.0], [160.317398, 28.0], [161.044601, 88.0], [162.048492, 30.0], [168.042007, 43.0], [179.054703, 74.0], [305.058411, 52.0], [338.210693, 30.0], [394.377106, 38.0], [418.401886, 37.0], [625.224426, 32.0], [675.647278, 52.0], [676.648987, 129.0], [884.858704, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 31.9897 Da; putative annotation: N/A; putative formula: O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:2527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352310", "EXTRACTSCAN": "30771", "SCANS": "30771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9l-9700000000-63aab33e54ac9fa3c2ee"}, "peaks": [[59.013199, 557.0], [59.111401, 76.0], [61.279202, 90.0], [64.027496, 80.0], [65.459999, 78.0], [65.951698, 87.0], [66.2854, 98.0], [68.0681, 75.0], [69.438698, 88.0], [71.013298, 421.0], [73.037598, 90.0], [74.465698, 88.0], [75.0084, 86.0], [83.013496, 108.0], [85.029099, 170.0], [89.024101, 999.0], [91.8442, 87.0], [92.928703, 269.0], [94.481903, 87.0], [94.527603, 86.0], [96.961098, 322.0], [101.024399, 90.0], [109.029701, 121.0], [112.956398, 197.0], [113.024597, 120.0], [121.151901, 83.0], [121.480499, 101.0], [121.699699, 104.0], [124.956398, 147.0], [125.0243, 171.0], [140.951202, 348.0], [142.512604, 112.0], [145.050201, 113.0], [148.918396, 124.0], [150.915802, 146.0], [151.003693, 120.0], [152.895004, 407.0], [152.904205, 102.0], [153.019104, 470.0], [168.925705, 205.0], [168.945801, 218.0], [185.344498, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 104.0262 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-1_neg:scan:2059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352311", "EXTRACTSCAN": "30772", "SCANS": "30772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05w0-0920000000-93b9e00e317d33d59885"}, "peaks": [[89.020699, 98.0], [97.027901, 136.0], [103.057999, 70.0], [107.047699, 268.0], [108.0215, 143.0], [109.029701, 144.0], [115.057198, 74.0], [116.968102, 75.0], [117.071899, 149.0], [118.042801, 112.0], [119.045502, 151.0], [121.034897, 114.0], [123.045898, 191.0], [125.0242, 135.0], [130.040695, 59.0], [131.050507, 118.0], [131.078796, 474.0], [134.042007, 120.0], [135.041107, 240.0], [143.049896, 124.0], [145.026703, 332.0], [145.063599, 187.0], [146.038605, 125.0], [147.009399, 167.0], [147.046494, 188.0], [149.060303, 400.0], [151.038498, 42.0], [155.048996, 129.0], [158.039398, 260.0], [159.044693, 348.0], [161.020493, 241.0], [161.064896, 350.0], [163.037201, 264.0], [165.067795, 89.0], [171.045807, 361.0], [175.041702, 319.0], [177.0578, 619.0], [187.038696, 330.0], [189.018906, 190.0], [189.056198, 332.0], [190.022293, 190.0], [191.0336, 48.0], [199.039993, 268.0], [207.063995, 496.0], [215.046005, 51.0], [217.048996, 508.0], [220.032593, 537.0], [235.063095, 999.0], [241.128998, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Echoside B (delta mass: 32.0478 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_41NEG:scan:4533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352312", "EXTRACTSCAN": "30773", "SCANS": "30773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-4922600000-8f42fe94d42d7b817f7b"}, "peaks": [[63.1446, 43.0], [75.009003, 66.0], [76.9468, 53.0], [80.677597, 55.0], [82.975098, 42.0], [85.029999, 276.0], [87.675003, 40.0], [91.584702, 53.0], [93.035103, 136.0], [94.038399, 59.0], [95.014603, 100.0], [99.009102, 73.0], [103.412003, 54.0], [113.0252, 712.0], [116.825699, 44.0], [116.970398, 43.0], [117.020103, 73.0], [118.959099, 55.0], [124.746201, 49.0], [125.827797, 42.0], [129.056396, 202.0], [144.031494, 46.0], [151.077301, 92.0], [169.087799, 76.0], [173.087402, 51.0], [175.026199, 223.0], [179.527405, 53.0], [185.351303, 49.0], [195.449295, 53.0], [201.558807, 49.0], [204.9561, 51.0], [207.079193, 63.0], [208.082108, 72.0], [251.0186, 49.0], [273.11499, 187.0], [302.125092, 95.0], [305.14151, 240.0], [323.15271, 88.0], [389.156708, 131.0], [397.800598, 46.0], [419.21051, 200.0], [467.134186, 160.0], [481.175812, 104.0], [499.188599, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 76.016 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352313", "EXTRACTSCAN": "30774", "SCANS": "30774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-6900000000-6ae762d93ca8b3e2a981"}, "peaks": [[59.013, 699.0], [60.0163, 19.0], [71.0131, 209.0], [72.992401, 15.0], [73.028801, 20.0], [75.008102, 123.0], [78.958504, 22.0], [83.013298, 28.0], [85.0289, 18.0], [88.987602, 17.0], [89.024002, 480.0], [90.027496, 16.0], [97.029099, 12.0], [101.024101, 999.0], [102.027496, 53.0], [113.0243, 62.0], [119.034798, 959.0], [120.0382, 52.0], [131.034897, 22.0], [135.029907, 17.0], [143.034698, 27.0], [149.045395, 42.0], [165.040207, 17.0], [179.055893, 16.0], [191.055893, 14.0], [209.066605, 63.0], [211.082108, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 252.1368 Da; putative annotation: N/A; putative formula: C15H24O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_A_Neg_MS2_rep2:scan:1780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352314", "EXTRACTSCAN": "30775", "SCANS": "30775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-2900100000-25c61a4353f1167ecf9d"}, "peaks": [[65.693497, 77.0], [67.9431, 72.0], [68.031898, 95.0], [71.013298, 428.0], [71.155502, 82.0], [73.028801, 124.0], [74.615799, 74.0], [81.232002, 81.0], [83.049599, 99.0], [85.028702, 158.0], [89.023697, 510.0], [90.928802, 87.0], [91.805801, 77.0], [99.008102, 119.0], [101.023399, 290.0], [107.0494, 464.0], [113.0233, 110.0], [116.927696, 81.0], [119.034302, 99.0], [121.065102, 264.0], [123.080597, 179.0], [126.421799, 75.0], [127.039497, 140.0], [145.049805, 158.0], [147.080704, 342.0], [149.059998, 125.0], [149.096497, 482.0], [162.838501, 84.0], [163.075699, 948.0], [164.083603, 605.0], [165.091293, 999.0], [167.422699, 85.0], [178.273407, 726.0], [189.091095, 361.0], [207.101807, 235.0], [242.423996, 89.0], [242.440399, 73.0], [245.794495, 83.0], [253.708496, 81.0], [311.148712, 202.0], [376.417389, 84.0], [415.143311, 558.0], [415.198303, 107.0], [415.228699, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 140.0868 Da; putative annotation: N/A; putative formula: C7H13N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352315", "EXTRACTSCAN": "30776", "SCANS": "30776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1910000000-183f44072b7edc84c8f7"}, "peaks": [[57.035301, 61.0], [79.063004, 48.0], [80.969803, 35.0], [81.034401, 242.0], [81.049202, 21.0], [83.047203, 28.0], [99.007698, 31.0], [111.045097, 32.0], [111.078903, 170.0], [112.080704, 41.0], [119.048897, 34.0], [123.044899, 999.0], [124.047203, 43.0], [124.0634, 34.0], [135.083893, 36.0], [143.050705, 55.0], [145.032806, 42.0], [147.045197, 65.0], [147.082397, 65.0], [149.020706, 80.0], [150.0923, 38.0], [161.019394, 39.0], [161.074905, 20.0], [162.055206, 44.0], [165.098907, 30.0], [167.014008, 80.0], [171.079803, 30.0], [172.099899, 81.0], [173.099899, 40.0], [173.997894, 46.0], [177.092194, 87.0], [177.121094, 92.0], [179.106903, 118.0], [183.033798, 104.0], [184.033005, 42.0], [185.098602, 21.0], [187.112701, 32.0], [188.021805, 21.0], [188.080795, 32.0], [188.987503, 164.0], [190.025497, 53.0], [195.137604, 43.0], [213.105103, 67.0], [243.132599, 24.0], [262.192902, 25.0], [263.135986, 125.0], [263.203613, 25.0], [264.131287, 50.0], [289.105103, 26.0], [289.121887, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 88.0523 Da; putative annotation: 1,2,4-Butanetriol; putative formula: C4H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_B3:scan:94", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352316", "EXTRACTSCAN": "30777", "SCANS": "30777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0076-9110000000-ba8363b9b114891172ef"}, "peaks": [[55.018398, 31.0], [57.034, 13.0], [59.013199, 275.0], [71.013397, 287.0], [73.029099, 280.0], [78.9589, 20.0], [80.980499, 24.0], [85.029198, 10.0], [87.0448, 60.0], [89.0242, 371.0], [91.039803, 999.0], [113.024696, 21.0], [147.066498, 47.0], [148.991699, 13.0], [151.113098, 17.0], [165.056305, 19.0], [165.076706, 182.0], [177.056503, 25.0], [181.048599, 14.0], [195.067902, 12.0], [209.0457, 19.0], [224.0327, 11.0], [239.057098, 38.0], [239.0923, 25.0], [239.113693, 224.0], [239.138596, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 89.0493 Da; putative annotation: N/A; putative formula: C2H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352317", "EXTRACTSCAN": "30778", "SCANS": "30778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fc9-9670000000-3a1a9e39f31744878486"}, "peaks": [[59.012798, 391.0], [65.627701, 113.0], [68.369003, 106.0], [69.033501, 136.0], [71.012802, 329.0], [72.991997, 137.0], [73.028397, 235.0], [74.4039, 124.0], [74.476097, 115.0], [74.523598, 141.0], [78.958, 159.0], [80.964104, 277.0], [83.012802, 181.0], [85.028503, 278.0], [87.007797, 968.0], [89.023499, 315.0], [96.959198, 251.0], [97.028603, 137.0], [99.008003, 184.0], [100.039398, 999.0], [101.0233, 258.0], [103.081299, 145.0], [103.919502, 121.0], [111.007599, 96.0], [112.039299, 228.0], [113.023499, 223.0], [115.002899, 96.0], [115.039001, 111.0], [125.023598, 152.0], [129.0186, 307.0], [130.049896, 113.0], [136.039597, 114.0], [139.039398, 128.0], [143.034393, 112.0], [191.0504, 96.0], [192.066193, 101.0], [212.440994, 151.0], [212.929001, 104.0], [233.024094, 169.0], [234.098404, 839.0], [234.244904, 111.0], [235.040802, 167.0], [235.100906, 122.0], [237.088104, 120.0], [256.244293, 95.0], [279.030914, 441.0], [279.073212, 194.0], [279.109589, 914.0], [280.07959, 124.0], [280.11261, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 33993-25-8 CollisionEnergy:102040 (delta mass: 42.0064 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352318", "EXTRACTSCAN": "30779", "SCANS": "30779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2921000000-265aca85efcd49a776fd"}, "peaks": [[50.634602, 18.0], [59.012798, 66.0], [71.012901, 99.0], [73.028503, 22.0], [74.023598, 102.0], [78.958199, 46.0], [81.426697, 23.0], [89.023499, 152.0], [96.968697, 22.0], [97.003601, 25.0], [101.0233, 176.0], [102.702797, 19.0], [113.023598, 21.0], [128.0345, 130.0], [129.018402, 36.0], [131.034302, 74.0], [141.066101, 81.0], [146.044693, 29.0], [149.044601, 189.0], [152.994904, 26.0], [161.044998, 64.0], [167.081696, 31.0], [168.494904, 20.0], [169.026794, 23.0], [169.060898, 32.0], [182.045105, 39.0], [185.056107, 999.0], [221.075607, 42.0], [227.067307, 38.0], [233.065399, 23.0], [256.014191, 40.0], [257.016296, 87.0], [257.077911, 189.0], [275.009491, 39.0], [287.093597, 27.0], [303.015686, 206.0], [306.191193, 24.0], [347.032013, 49.0], [347.071198, 40.0], [347.111298, 61.0], [347.150909, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 92.0264 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096871_n:scan:364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352319", "EXTRACTSCAN": "30780", "SCANS": "30780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9250000000-8031f3f04b20f5ccb17f"}, "peaks": [[57.0331, 265.0], [59.012402, 426.0], [67.490501, 136.0], [69.053299, 144.0], [70.333504, 137.0], [71.012497, 993.0], [72.991699, 286.0], [73.028, 282.0], [83.048698, 192.0], [85.027901, 278.0], [87.0438, 302.0], [96.958504, 278.0], [97.028503, 191.0], [99.043701, 217.0], [109.028603, 172.0], [115.038696, 248.0], [123.043999, 173.0], [125.0597, 215.0], [125.884499, 151.0], [189.076202, 344.0], [229.013397, 191.0], [229.108398, 381.0], [269.538208, 186.0], [273.101715, 999.0], [273.130493, 846.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 76.0114 Da; putative annotation: N/A; putative formula: CH4N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_9:scan:2551", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352320", "EXTRACTSCAN": "30781", "SCANS": "30781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gi-9500010000-3cb7959ee31d62551b35"}, "peaks": [[57.033401, 175.0], [59.012798, 197.0], [71.012703, 237.0], [72.992104, 194.0], [73.028503, 631.0], [75.007896, 184.0], [78.958199, 188.0], [79.956497, 472.0], [80.964302, 999.0], [81.033501, 100.0], [83.012802, 114.0], [85.028603, 134.0], [87.007797, 193.0], [94.980003, 158.0], [95.049301, 119.0], [96.968498, 87.0], [97.028198, 264.0], [99.007896, 110.0], [99.044197, 143.0], [101.023399, 112.0], [107.049103, 170.0], [109.028297, 223.0], [111.007896, 167.0], [111.044197, 201.0], [113.023102, 149.0], [115.920097, 101.0], [116.927498, 185.0], [121.0644, 138.0], [123.043999, 165.0], [125.059998, 98.0], [127.038902, 101.0], [137.059998, 189.0], [139.038696, 89.0], [139.076904, 97.0], [149.059998, 118.0], [153.054398, 140.0], [157.064804, 94.0], [165.055099, 146.0], [179.070602, 112.0], [187.076004, 101.0], [193.087204, 93.0], [225.721298, 172.0], [231.101303, 109.0], [257.119385, 101.0], [297.117706, 88.0], [309.148987, 110.0], [359.191895, 97.0], [459.209106, 118.0], [535.208618, 135.0], [579.208374, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-sorbosonic acid (delta mass: 63.0239 Da; putative annotation: N/A; putative formula: C3HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352321", "EXTRACTSCAN": "30782", "SCANS": "30782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvi-6910000000-c9a2ede518b8fbadf702"}, "peaks": [[51.153999, 49.0], [54.9758, 47.0], [59.0126, 999.0], [59.2299, 51.0], [60.246201, 55.0], [61.9869, 64.0], [63.066101, 55.0], [70.2705, 58.0], [71.012398, 97.0], [75.007698, 68.0], [78.852501, 54.0], [79.9561, 88.0], [83.012199, 85.0], [89.022903, 198.0], [100.039001, 548.0], [101.023003, 303.0], [115.002403, 96.0], [116.005798, 124.0], [119.033699, 424.0], [128.969894, 70.0], [129.042007, 72.0], [142.050598, 84.0], [149.228806, 62.0], [154.010803, 132.0], [166.016907, 213.0], [175.023102, 89.0], [176.026993, 374.0], [178.021301, 64.0], [196.053101, 116.0], [201.512894, 65.0], [202.053497, 60.0], [255.985504, 98.0], [256.059601, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 677.658 Da; putative annotation: N/A; putative formula: C46H83N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.714000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:731_SPC-WM_n:scan:6621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352322", "EXTRACTSCAN": "30783", "SCANS": "30783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-6ca4ec5b2111fe8eac2f"}, "peaks": [[78.958099, 10.0], [83.013199, 50.0], [85.028702, 89.0], [86.031998, 14.0], [87.008003, 60.0], [89.023598, 999.0], [89.028099, 19.0], [90.027, 129.0], [91.027802, 45.0], [95.013, 52.0], [96.016403, 13.0], [97.028397, 12.0], [101.023499, 843.0], [102.027, 137.0], [103.027702, 43.0], [113.023598, 433.0], [114.027, 80.0], [115.028198, 19.0], [119.034203, 222.0], [120.037598, 41.0], [121.038498, 16.0], [125.0233, 15.0], [131.034302, 57.0], [132.037399, 11.0], [143.034103, 82.0], [144.037094, 15.0], [149.044998, 28.0], [161.044998, 91.0], [162.047897, 18.0], [168.042404, 28.0], [179.055206, 45.0], [180.058197, 10.0], [237.221298, 14.0], [238.224503, 13.0], [264.239685, 14.0], [365.342804, 26.0], [366.34549, 41.0], [367.349396, 22.0], [390.372498, 24.0], [391.376801, 36.0], [392.381287, 22.0], [406.366302, 10.0], [407.368011, 11.0], [616.590088, 10.0], [618.604187, 11.0], [646.612427, 20.0], [647.613892, 39.0], [648.620972, 117.0], [797.656372, 30.0], [810.660217, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 33.062 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_C1:scan:947", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352323", "EXTRACTSCAN": "30784", "SCANS": "30784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9500000000-15d8d8313268ee72a4f3"}, "peaks": [[50.060101, 124.0], [53.410999, 116.0], [55.101398, 106.0], [56.419701, 113.0], [57.033901, 119.0], [59.0131, 999.0], [60.169201, 114.0], [70.570999, 128.0], [71.013397, 604.0], [75.008499, 159.0], [85.007797, 181.0], [85.028999, 375.0], [89.0243, 989.0], [89.286598, 125.0], [91.920898, 188.0], [96.378304, 129.0], [97.029701, 225.0], [101.024399, 415.0], [111.081398, 245.0], [113.024597, 370.0], [115.039803, 147.0], [119.035004, 314.0], [125.061096, 163.0], [125.097, 321.0], [129.056, 182.0], [137.024399, 148.0], [173.082001, 226.0], [187.098099, 287.0], [289.087311, 130.0], [293.156799, 146.0], [328.162598, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rubranoside A (delta mass: 90.0334 Da; putative annotation: N/A; putative formula: C4H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096897_n:scan:1002", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352324", "EXTRACTSCAN": "30785", "SCANS": "30785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4903810000-3b5710a1e6f8fb095b91"}, "peaks": [[59.012402, 135.0], [62.9566, 46.0], [63.327702, 45.0], [63.6301, 44.0], [71.012398, 112.0], [71.412102, 47.0], [85.028297, 49.0], [89.023003, 165.0], [107.624802, 61.0], [121.028503, 115.0], [124.381302, 52.0], [128.030396, 65.0], [138.031296, 83.0], [167.070496, 107.0], [174.955597, 153.0], [175.797104, 60.0], [181.050598, 131.0], [195.065994, 202.0], [197.0457, 136.0], [197.082306, 90.0], [313.128815, 277.0], [389.160492, 69.0], [391.140411, 127.0], [406.165497, 134.0], [421.187805, 999.0], [499.388306, 63.0], [515.270081, 114.0], [583.249329, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroglucinocarboxaldehyde (delta mass: 128.0107 Da; putative annotation: N/A; putative formula: C5H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_109LM_SKWD-24-1-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run281:scan:452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352325", "EXTRACTSCAN": "30786", "SCANS": "30786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-3940000000-7b305c05a60a13d72a25"}, "peaks": [[58.005299, 30.0], [59.013302, 102.0], [61.231701, 11.0], [67.018097, 15.0], [71.013298, 97.0], [72.992699, 35.0], [73.776199, 11.0], [83.013496, 195.0], [89.0242, 77.0], [91.018799, 15.0], [93.034401, 18.0], [95.013901, 58.0], [99.008698, 214.0], [104.073402, 11.0], [109.029503, 912.0], [111.008698, 108.0], [117.019302, 22.0], [121.029602, 15.0], [123.008698, 149.0], [124.016701, 228.0], [127.089104, 11.0], [128.365906, 11.0], [133.029495, 127.0], [135.008606, 15.0], [137.024506, 70.0], [139.003494, 30.0], [141.001404, 32.0], [147.045303, 28.0], [148.016602, 25.0], [149.024307, 49.0], [152.011505, 23.0], [153.019302, 174.0], [163.040497, 27.0], [165.019806, 23.0], [177.019196, 17.0], [181.014297, 408.0], [193.015701, 14.0], [207.029694, 16.0], [219.029099, 24.0], [221.008606, 37.0], [235.024399, 150.0], [253.035202, 45.0], [263.019409, 48.0], [281.030304, 999.0], [281.247101, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (7-Chloro-1H-indol-3-yl)acetic acid (delta mass: 1005.5856 Da; putative annotation: N/A; putative formula: C47H79N11O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1213.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048272TP24_3Lneg_P2A9_01_14357:scan:424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352326", "EXTRACTSCAN": "30787", "SCANS": "30787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900010010-007defa23d4b8a16862d"}, "peaks": [[112.986298, 144.0], [316.941986, 67.0], [420.820007, 59.0], [523.429504, 45.0], [528.285828, 53.0], [529.231384, 40.0], [529.282715, 87.0], [532.786316, 62.0], [537.836426, 64.0], [584.333374, 48.0], [625.292114, 40.0], [627.768799, 65.0], [652.813721, 48.0], [670.783813, 70.0], [672.368591, 40.0], [741.3797, 40.0], [802.774292, 106.0], [808.835205, 50.0], [839.419678, 62.0], [869.457886, 54.0], [883.45282, 53.0], [935.254395, 45.0], [996.801697, 44.0], [1002.812195, 61.0], [1004.575928, 56.0], [1010.549683, 54.0], [1027.540649, 68.0], [1064.618042, 48.0], [1071.221802, 62.0], [1078.46106, 44.0], [1079.26062, 68.0], [1079.713257, 54.0], [1081.234863, 84.0], [1123.484131, 54.0], [1123.68689, 54.0], [1144.625122, 53.0], [1145.084961, 61.0], [1167.611328, 999.0], [1167.672607, 70.0], [1168.182617, 54.0], [1168.615845, 606.0], [1168.7323, 56.0], [1169.527466, 44.0], [1169.619629, 207.0], [1169.848267, 44.0], [1170.732788, 39.0], [1171.204712, 42.0], [1171.689209, 47.0], [1212.573242, 40.0], [1213.609741, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 582.3045 Da; putative annotation: N/A; putative formula: C30H46O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.345000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F4_neg:scan:2200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352327", "EXTRACTSCAN": "30788", "SCANS": "30788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vw-9600000000-cf6b4d3a14504f7910b1"}, "peaks": [[54.321999, 68.0], [57.0336, 255.0], [59.012798, 184.0], [68.994797, 147.0], [69.033699, 162.0], [71.012604, 357.0], [71.127701, 63.0], [72.992104, 293.0], [73.028503, 355.0], [75.007698, 86.0], [83.049202, 338.0], [85.028397, 349.0], [87.007599, 443.0], [90.6036, 68.0], [95.013, 96.0], [95.049301, 121.0], [97.028397, 135.0], [99.007797, 999.0], [99.044098, 181.0], [101.022903, 78.0], [109.064697, 111.0], [111.0075, 173.0], [111.044296, 122.0], [112.984497, 295.0], [113.023499, 341.0], [121.028702, 168.0], [121.064697, 85.0], [123.008102, 96.0], [123.080399, 109.0], [125.060997, 77.0], [139.076202, 89.0], [141.018295, 578.0], [147.079407, 74.0], [149.059494, 93.0], [149.097107, 82.0], [150.764603, 72.0], [159.029099, 186.0], [161.060104, 88.0], [163.039093, 114.0], [177.054703, 99.0], [189.703796, 78.0], [191.071793, 71.0], [193.086304, 93.0], [219.025299, 340.0], [284.688385, 67.0], [303.289093, 131.0], [316.5578, 90.0], [441.064392, 72.0], [649.807617, 80.0], [736.190186, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 186.0529 Da; putative annotation: N/A; putative formula: C8H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352328", "EXTRACTSCAN": "30789", "SCANS": "30789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-8936000000-a2056edf4147572f24b1"}, "peaks": [[56.717602, 77.0], [57.033501, 111.0], [58.028599, 78.0], [59.012901, 337.0], [71.012802, 290.0], [72.992104, 264.0], [73.028397, 265.0], [75.008102, 185.0], [81.033302, 87.0], [83.0494, 86.0], [85.028503, 277.0], [87.007896, 213.0], [87.0439, 149.0], [97.028297, 108.0], [99.008202, 109.0], [99.044197, 128.0], [101.023399, 170.0], [110.060303, 89.0], [111.0439, 258.0], [113.023499, 217.0], [115.039299, 349.0], [115.919502, 106.0], [123.0438, 149.0], [125.0597, 120.0], [127.038696, 95.0], [129.054901, 135.0], [131.0336, 191.0], [137.059799, 107.0], [138.054993, 97.0], [145.050705, 117.0], [149.059799, 104.0], [151.074707, 111.0], [153.055099, 106.0], [160.841293, 509.0], [212.741196, 80.0], [216.356796, 87.0], [218.117996, 83.0], [223.159897, 157.0], [223.185303, 172.0], [225.581299, 91.0], [245.098694, 89.0], [264.329193, 91.0], [287.104706, 163.0], [305.114105, 361.0], [313.1315, 138.0], [331.098114, 187.0], [349.101288, 999.0], [349.1474, 574.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-1-(2,4,6-trihydroxyphenyl)butan-1-one (delta mass: 46.1511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081892:OMICS_EHUH002_Mock_24hr_1_lipid_046__NEG_24Oct16_Lola-WCSH8005:scan:4273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352329", "EXTRACTSCAN": "30790", "SCANS": "30790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ka-0960000000-8bf09870e8cf4d978186"}, "peaks": [[57.1077, 43.0], [111.167, 47.0], [112.3535, 95.0], [117.306801, 42.0], [153.307007, 85.0], [167.077896, 38.0], [169.221298, 32.0], [171.230194, 40.0], [172.182693, 109.0], [173.058105, 635.0], [184.202301, 68.0], [187.288406, 51.0], [193.054306, 31.0], [195.121704, 307.0], [197.227097, 416.0], [209.0867, 57.0], [211.227905, 999.0], [213.230499, 53.0], [237.210007, 355.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 262.1208 Da; putative annotation: 2-hydroxy-4-(hydroxymethyl)-6-(1-hydroxy-3-methylbut-2-enyl)-3-[(E)-prop-1-enyl]-7-oxabicyclo[4.1.0]hept-3-en-5-one; putative formula: C15H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352330", "EXTRACTSCAN": "30791", "SCANS": "30791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9630100000-67dccdebf16abe7d7257"}, "peaks": [[59.013, 366.0], [69.033997, 133.0], [71.012901, 279.0], [71.049301, 151.0], [72.992203, 711.0], [73.028503, 999.0], [75.007797, 379.0], [81.0336, 155.0], [83.012802, 137.0], [85.028503, 319.0], [87.008003, 340.0], [87.044403, 235.0], [95.049202, 175.0], [97.028503, 334.0], [99.008003, 191.0], [99.044502, 224.0], [101.023499, 137.0], [107.0494, 157.0], [109.028603, 208.0], [109.065002, 210.0], [111.044296, 199.0], [113.023697, 174.0], [113.059799, 165.0], [121.065498, 136.0], [123.044601, 219.0], [125.060204, 194.0], [127.039299, 182.0], [137.060196, 286.0], [139.039093, 147.0], [145.065704, 140.0], [149.060501, 238.0], [153.055496, 177.0], [163.075607, 136.0], [165.055099, 185.0], [179.071106, 190.0], [203.106903, 170.0], [221.942093, 404.0], [227.106903, 132.0], [231.1035, 217.0], [237.112, 132.0], [243.103195, 180.0], [247.100494, 133.0], [259.135315, 171.0], [261.114014, 151.0], [275.129303, 176.0], [287.094513, 139.0], [319.119293, 166.0], [379.176788, 139.0], [455.154602, 372.0], [455.195404, 430.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 119.0604 Da; putative annotation: N/A; putative formula: C5H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:460", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352331", "EXTRACTSCAN": "30792", "SCANS": "30792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fa9-9640000000-f713e513330ff1a8e7a7"}, "peaks": [[57.033401, 109.0], [57.473499, 124.0], [59.012798, 408.0], [60.345402, 107.0], [61.541401, 102.0], [62.8577, 106.0], [71.012703, 377.0], [72.992104, 200.0], [73.028503, 269.0], [74.023697, 104.0], [74.465401, 129.0], [77.488503, 104.0], [78.957802, 147.0], [80.964104, 258.0], [81.033501, 233.0], [82.509003, 119.0], [85.028503, 349.0], [87.007698, 879.0], [89.023399, 305.0], [96.959099, 351.0], [97.028297, 225.0], [99.007599, 155.0], [99.044197, 115.0], [100.039398, 999.0], [101.023399, 191.0], [109.028603, 107.0], [111.007896, 140.0], [112.039497, 265.0], [113.023399, 293.0], [115.002296, 135.0], [116.353401, 108.0], [125.023399, 137.0], [125.429901, 107.0], [129.018494, 265.0], [136.039597, 202.0], [141.055298, 109.0], [143.033905, 149.0], [155.034607, 114.0], [168.066193, 147.0], [193.097794, 166.0], [202.071793, 104.0], [212.429993, 127.0], [212.439407, 111.0], [212.929306, 126.0], [234.098099, 780.0], [235.040298, 109.0], [278.375702, 108.0], [279.031006, 238.0], [279.071991, 259.0], [279.109314, 909.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 70.0303 Da; putative annotation: N/A; putative formula: CH2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC02_neg-rf:scan:2406", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352332", "EXTRACTSCAN": "30793", "SCANS": "30793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5790000000-0a8e482dfb7cb5e849df"}, "peaks": [[41.9972, 119.0], [59.0121, 119.0], [61.985199, 119.0], [62.610802, 102.0], [68.991997, 102.0], [71.008499, 119.0], [72.990402, 102.0], [83.049004, 119.0], [84.000801, 102.0], [85.0616, 102.0], [86.040398, 102.0], [87.039299, 119.0], [88.036003, 102.0], [89.023804, 102.0], [93.017799, 119.0], [94.990898, 102.0], [97.073196, 102.0], [99.0019, 102.0], [101.020103, 102.0], [106.037598, 119.0], [107.048698, 119.0], [108.0485, 102.0], [113.015701, 102.0], [117.055298, 238.0], [119.014297, 119.0], [122.0383, 102.0], [130.9953, 119.0], [143.042694, 102.0], [150.029297, 119.0], [153.067307, 119.0], [155.101501, 238.0], [171.040695, 119.0], [178.029007, 102.0], [181.047607, 102.0], [185.061493, 119.0], [195.064194, 119.0], [198.072998, 357.0], [211.070801, 999.0], [211.299606, 102.0], [212.074493, 102.0], [212.424698, 119.0], [213.082703, 900.0], [214.045898, 102.0], [215.126801, 102.0], [219.173492, 102.0], [221.127304, 102.0], [225.118103, 102.0], [230.075104, 102.0], [237.139801, 102.0], [257.141693, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (delta mass: 134.0363 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352333", "EXTRACTSCAN": "30794", "SCANS": "30794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-0900000000-82d8bd0129089383f45a"}, "peaks": [[59.012402, 16.0], [61.986698, 28.0], [65.338097, 12.0], [72.9916, 58.0], [88.986504, 29.0], [101.023201, 12.0], [109.028, 34.0], [113.023003, 13.0], [116.9272, 11.0], [121.028099, 17.0], [123.043602, 90.0], [133.028198, 132.0], [134.035797, 33.0], [135.0439, 705.0], [135.054504, 24.0], [136.014999, 15.0], [136.047195, 33.0], [137.0233, 49.0], [139.0383, 12.0], [149.0233, 46.0], [150.030701, 29.0], [151.038605, 46.0], [159.044006, 13.0], [161.023193, 999.0], [161.037003, 18.0], [162.026505, 51.0], [163.038895, 36.0], [166.026199, 18.0], [175.038406, 11.0], [177.017807, 19.0], [178.025696, 21.0], [179.033997, 465.0], [179.049896, 13.0], [180.037506, 29.0], [181.049805, 20.0], [191.034103, 18.0], [193.050201, 56.0], [197.0448, 43.0], [198.048294, 10.0], [211.060196, 62.0], [226.0495, 14.0], [255.089905, 12.0], [267.065186, 27.0], [277.127594, 14.0], [283.06131, 37.0], [311.055389, 20.0], [373.092499, 86.0], [403.045807, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 709.6238 Da; putative annotation: N/A; putative formula: C44H79N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.669000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352334", "EXTRACTSCAN": "30795", "SCANS": "30795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9701003000-f06d503141da88d8546c"}, "peaks": [[71.012802, 611.0], [72.992104, 11.0], [73.028503, 17.0], [83.012901, 21.0], [85.028503, 40.0], [87.007896, 29.0], [88.039597, 17.0], [89.023499, 999.0], [95.013, 30.0], [101.023598, 666.0], [113.023697, 303.0], [119.034401, 246.0], [131.034393, 49.0], [143.034607, 55.0], [149.045303, 27.0], [161.045303, 43.0], [179.056198, 51.0], [239.237793, 34.0], [278.248291, 28.0], [280.264313, 93.0], [290.248901, 11.0], [308.259491, 34.0], [335.331207, 73.0], [363.325897, 16.0], [365.34201, 27.0], [381.337006, 52.0], [406.368713, 96.0], [408.384705, 12.0], [616.607483, 13.0], [644.600281, 479.0], [662.611328, 103.0], [824.665222, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 48.0727 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Pre:scan:10532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352335", "EXTRACTSCAN": "30796", "SCANS": "30796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u9-2940000000-f5133ef7d57dcb6e0aa1"}, "peaks": [[52.326599, 63.0], [54.577099, 61.0], [57.920799, 60.0], [58.796001, 70.0], [60.009899, 60.0], [60.061798, 64.0], [60.109501, 61.0], [60.983398, 72.0], [62.214298, 77.0], [67.493698, 56.0], [67.938004, 78.0], [71.013199, 106.0], [71.055702, 75.0], [91.914398, 108.0], [101.0242, 103.0], [113.024399, 387.0], [114.3787, 69.0], [135.045197, 251.0], [146.048401, 71.0], [146.057602, 69.0], [146.961395, 78.0], [159.045395, 112.0], [161.0242, 114.0], [161.060898, 218.0], [165.128098, 437.0], [165.8405, 75.0], [174.955902, 120.0], [182.029404, 88.0], [182.449493, 82.0], [183.138702, 584.0], [187.0401, 390.0], [191.071396, 446.0], [192.850403, 73.0], [197.154495, 125.0], [207.138901, 86.0], [208.244598, 76.0], [209.118195, 76.0], [216.440094, 83.0], [227.128799, 999.0], [228.132706, 137.0], [239.583694, 76.0], [251.128906, 276.0], [269.139008, 90.0], [275.22171, 91.0], [275.831085, 87.0], [323.091705, 114.0], [345.074799, 126.0], [389.160889, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 286.1584 Da; putative annotation: N/A; putative formula: C19H18N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2986", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352336", "EXTRACTSCAN": "30797", "SCANS": "30797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9641000000-f4a3f48454f794439039"}, "peaks": [[57.033699, 99.0], [59.013, 216.0], [68.994904, 85.0], [71.012802, 123.0], [72.992104, 131.0], [73.028702, 276.0], [75.008003, 156.0], [80.145798, 73.0], [80.915901, 110.0], [83.012604, 95.0], [84.248199, 96.0], [85.028702, 209.0], [87.008202, 135.0], [97.028801, 218.0], [99.008102, 103.0], [99.043999, 124.0], [101.023804, 89.0], [111.044998, 115.0], [112.984901, 145.0], [116.927498, 267.0], [123.0448, 190.0], [125.060699, 112.0], [126.904198, 151.0], [127.039803, 107.0], [151.075806, 88.0], [155.070297, 89.0], [160.842194, 249.0], [162.838806, 128.0], [218.371307, 999.0], [271.094086, 84.0], [303.092712, 86.0], [303.157288, 178.0], [581.257385, 90.0], [584.30719, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dihydroxy-1,3-dimethylimidazolidin-2-one (delta mass: 99.032 Da; putative annotation: N/A; putative formula: C4H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352337", "EXTRACTSCAN": "30798", "SCANS": "30798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8910000000-2b41d8edd5fe36082038"}, "peaks": [[58.028599, 62.0], [70.028503, 19.0], [72.007797, 20.0], [73.039398, 72.0], [74.023499, 188.0], [84.007896, 36.0], [84.044403, 15.0], [86.023598, 44.0], [87.0075, 46.0], [87.055199, 228.0], [88.039101, 999.0], [96.007797, 28.0], [97.039597, 16.0], [98.023697, 45.0], [98.059998, 24.0], [99.055199, 20.0], [101.034401, 50.0], [101.070801, 127.0], [102.0186, 18.0], [110.023499, 132.0], [111.055496, 24.0], [113.0345, 35.0], [114.0186, 34.0], [115.050102, 12.0], [115.086502, 260.0], [116.034401, 16.0], [116.070396, 36.0], [124.0392, 27.0], [127.050102, 73.0], [128.034195, 23.0], [129.065903, 18.0], [129.101898, 31.0], [130.086197, 61.0], [139.087204, 24.0], [141.065796, 37.0], [141.102295, 41.0], [143.117905, 47.0], [145.060898, 47.0], [154.061707, 20.0], [155.045395, 111.0], [155.082108, 20.0], [156.065903, 18.0], [158.092499, 98.0], [159.076599, 300.0], [169.097305, 85.0], [172.108398, 158.0], [200.139801, 135.0], [201.087906, 21.0], [244.094803, 103.0], [244.130203, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 32.0253 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352338", "EXTRACTSCAN": "30799", "SCANS": "30799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-e3f1c692945da52888c7"}, "peaks": [[91.798798, 18.0], [101.037903, 10.0], [103.053802, 11.0], [109.028297, 29.0], [119.048897, 83.0], [129.033295, 214.0], [130.041794, 26.0], [135.007401, 24.0], [145.028397, 29.0], [146.035995, 26.0], [147.0439, 999.0], [148.047195, 14.0], [149.022995, 11.0], [177.018906, 14.0], [191.033905, 128.0], [208.037292, 31.0], [223.060593, 272.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phloroacetophenone (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352339", "EXTRACTSCAN": "30800", "SCANS": "30800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-8900000000-cce206d0cde0136f934b"}, "peaks": [[70.028297, 49.0], [71.012398, 60.0], [73.028198, 13.0], [79.053703, 17.0], [81.033096, 108.0], [82.028503, 16.0], [83.012497, 48.0], [83.048798, 24.0], [84.020103, 35.0], [85.028, 189.0], [85.0644, 24.0], [87.007301, 360.0], [93.033096, 221.0], [95.012703, 22.0], [95.048798, 339.0], [97.028099, 134.0], [97.0644, 54.0], [98.0233, 720.0], [99.043404, 13.0], [105.033302, 18.0], [107.048897, 136.0], [108.020302, 76.0], [109.028, 101.0], [111.007301, 17.0], [111.0438, 87.0], [113.0233, 42.0], [113.059502, 70.0], [121.028198, 54.0], [123.0438, 999.0], [125.023201, 97.0], [125.059502, 77.0], [125.095901, 14.0], [127.039101, 13.0], [129.018204, 55.0], [133.028503, 16.0], [137.023407, 13.0], [139.038803, 23.0], [141.054398, 50.0], [141.101898, 14.0], [151.039001, 385.0], [151.0755, 22.0], [151.086594, 17.0], [167.033905, 55.0], [169.049698, 51.0], [169.085602, 23.0], [169.097504, 14.0], [195.029205, 103.0], [197.998703, 59.0], [213.039902, 161.0], [213.076401, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 304.1331 Da; putative annotation: N/A; putative formula: C18H16N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep1:scan:3765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352340", "EXTRACTSCAN": "30801", "SCANS": "30801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9510300000-e86402f5254112a61de2"}, "peaks": [[57.0336, 280.0], [59.012798, 873.0], [66.685303, 152.0], [67.549301, 185.0], [71.012802, 221.0], [72.992104, 324.0], [73.028503, 999.0], [75.007797, 217.0], [78.917801, 214.0], [78.958, 182.0], [80.916, 161.0], [80.964104, 261.0], [83.049301, 207.0], [85.028702, 240.0], [87.007797, 362.0], [87.0438, 158.0], [97.028603, 276.0], [97.064697, 173.0], [99.007698, 332.0], [101.023598, 246.0], [109.065201, 158.0], [111.044403, 235.0], [113.023598, 264.0], [115.0392, 183.0], [121.065002, 262.0], [123.044197, 155.0], [123.080803, 155.0], [126.904503, 175.0], [133.065201, 152.0], [135.081406, 174.0], [139.039902, 172.0], [139.075806, 194.0], [151.039307, 182.0], [151.988297, 179.0], [153.090897, 185.0], [157.050201, 155.0], [167.070694, 194.0], [209.691406, 202.0], [209.710007, 207.0], [209.720703, 336.0], [209.730499, 267.0], [219.102707, 177.0], [303.12561, 157.0], [303.509003, 184.0], [391.175812, 230.0], [423.204407, 226.0], [466.217712, 293.0], [467.158203, 191.0], [467.192505, 891.0], [467.229309, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 400.0803 Da; putative annotation: N/A; putative formula: C21H20O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060111:scan:829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352341", "EXTRACTSCAN": "30802", "SCANS": "30802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0001920000-2191e33bb4999d3ccd57"}, "peaks": [[369.060608, 134.0], [370.064301, 18.0], [399.071289, 185.0], [400.074707, 27.0], [429.081696, 52.0], [441.082397, 15.0], [453.082886, 17.0], [459.092499, 180.0], [460.0961, 25.0], [471.092712, 79.0], [472.096313, 12.0], [489.102997, 999.0], [490.106506, 154.0], [501.103394, 25.0], [519.113586, 160.0], [520.117126, 27.0], [525.908386, 25.0], [525.959229, 29.0], [526.034119, 17.0], [543.114014, 15.0], [561.124084, 130.0], [562.127075, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N6-Phenyl-7H-purine-2,6-diamine (delta mass: 81.0571 Da; putative annotation: N/A; putative formula: C5H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d0:scan:3628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352342", "EXTRACTSCAN": "30803", "SCANS": "30803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-4940000000-cfc4e11749c3cedd0ea4"}, "peaks": [[50.214401, 76.0], [65.013199, 248.0], [66.0084, 478.0], [78.362, 65.0], [82.039597, 190.0], [90.008301, 111.0], [92.023903, 85.0], [106.040001, 999.0], [107.035004, 209.0], [107.042603, 79.0], [120.054802, 88.0], [131.035004, 87.0], [133.050705, 136.0], [136.584198, 81.0], [143.034302, 82.0], [172.062103, 153.0], [181.0522, 87.0], [186.077103, 166.0], [196.062805, 118.0], [198.079193, 94.0], [199.506393, 77.0], [210.079102, 108.0], [211.074493, 84.0], [213.089005, 131.0], [225.090897, 78.0], [233.985001, 76.0], [237.0914, 161.0], [249.580795, 79.0], [264.10199, 143.0], [264.127991, 82.0], [266.988007, 151.0], [279.111694, 232.0], [306.128693, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 127.0641 Da; putative annotation: N/A; putative formula: C6H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352343", "EXTRACTSCAN": "30804", "SCANS": "30804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9305000000-a3dbbfa7d4ab05e4000e"}, "peaks": [[51.350399, 22.0], [59.012501, 999.0], [60.1045, 29.0], [61.577599, 22.0], [63.8596, 24.0], [71.012497, 64.0], [71.979797, 24.0], [73.028198, 36.0], [79.955902, 209.0], [80.963699, 94.0], [85.027802, 46.0], [85.554802, 24.0], [96.374496, 26.0], [101.023201, 48.0], [106.979401, 154.0], [113.0233, 61.0], [124.006104, 188.0], [152.083603, 27.0], [161.044601, 96.0], [215.669098, 28.0], [275.363495, 31.0], [276.036011, 26.0], [306.101807, 443.0], [306.138489, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 676.3154 Da; putative annotation: N/A; putative formula: C26H40N14O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096861_n:scan:1107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352344", "EXTRACTSCAN": "30805", "SCANS": "30805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7900000000-56f1da46c5966e3f7ea7"}, "peaks": [[55.0173, 65.0], [65.073997, 56.0], [69.695, 63.0], [71.012199, 135.0], [72.910797, 65.0], [73.027802, 126.0], [75.007103, 97.0], [79.016998, 94.0], [80.9636, 102.0], [83.012199, 191.0], [85.027802, 255.0], [85.999397, 69.0], [89.047897, 52.0], [89.296204, 65.0], [95.012299, 71.0], [99.007202, 332.0], [101.022797, 132.0], [105.679398, 53.0], [113.023003, 999.0], [114.0308, 84.0], [115.038597, 129.0], [125.022903, 89.0], [133.235703, 65.0], [135.195206, 66.0], [142.025604, 101.0], [143.033401, 176.0], [157.0495, 197.0], [162.660202, 59.0], [175.060196, 88.0], [260.907806, 66.0], [288.448792, 81.0], [523.237183, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 704.1183 Da; putative annotation: N/A; putative formula: C32H28N6O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SPC-WM_n:scan:6761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352345", "EXTRACTSCAN": "30806", "SCANS": "30806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5901000000-92257819c528b9d6f3e2"}, "peaks": [[85.028503, 58.0], [87.007797, 41.0], [89.023598, 999.0], [95.012604, 37.0], [101.023499, 854.0], [113.023598, 385.0], [119.033897, 206.0], [131.033997, 54.0], [143.033997, 76.0], [149.044693, 34.0], [161.044907, 105.0], [172.270004, 48.0], [179.054504, 47.0], [223.869598, 36.0], [237.220001, 45.0], [305.041595, 97.0], [337.735901, 37.0], [379.889099, 37.0], [393.372498, 60.0], [418.404785, 70.0], [674.642822, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 197.3292 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.357000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079542:OMICS_IM102_FM_7d_Lipid_2_059_NEG_150mm_18May15_Polaroid_14-12-16:scan:6570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352346", "EXTRACTSCAN": "30807", "SCANS": "30807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1119000000-71c2d1a39d62324726d5"}, "peaks": [[96.056702, 475.0], [113.017303, 219.0], [170.026703, 174.0], [175.983597, 120.0], [221.173798, 286.0], [281.308105, 192.0], [284.474915, 91.0], [305.356293, 259.0], [307.153198, 494.0], [309.345093, 100.0], [322.104095, 124.0], [323.384613, 999.0], [324.432709, 453.0], [349.4039, 449.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 64.0034 Da; putative annotation: N/A; putative formula: C3N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:738_SFG-WM_n:scan:6775", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352348", "EXTRACTSCAN": "30809", "SCANS": "30809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-7a85c25b2bf020301d53"}, "peaks": [[83.012802, 54.0], [85.028603, 93.0], [85.222801, 11.0], [87.008202, 72.0], [89.023499, 999.0], [89.028801, 14.0], [89.029999, 28.0], [90.026703, 51.0], [95.012802, 61.0], [99.007401, 21.0], [101.023499, 908.0], [101.0299, 14.0], [101.034599, 16.0], [102.026703, 70.0], [108.979202, 11.0], [111.159103, 11.0], [113.023499, 421.0], [114.027, 56.0], [119.033997, 209.0], [128.100906, 12.0], [131.033905, 48.0], [143.033905, 75.0], [149.044693, 25.0], [161.045502, 64.0], [179.055206, 14.0], [237.222, 20.0], [263.238495, 27.0], [263.428894, 14.0], [264.241791, 20.0], [280.265686, 13.0], [305.033386, 25.0], [375.36731, 17.0], [376.367615, 17.0], [392.388397, 15.0], [393.377686, 52.0], [394.377411, 54.0], [418.406189, 63.0], [419.407501, 64.0], [434.401398, 23.0], [435.403992, 19.0], [570.10437, 14.0], [627.621582, 18.0], [645.63678, 18.0], [675.647583, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 514.2414 Da; putative annotation: N/A; putative formula: C25H38O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EON-Brachy-1-433-4-S_IR02__065:scan:4763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352349", "EXTRACTSCAN": "30810", "SCANS": "30810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5300039000-224ede120c8328659cf5"}, "peaks": [[57.0331, 109.0], [59.012402, 102.0], [71.012299, 126.0], [72.991501, 15.0], [73.027702, 14.0], [83.012299, 14.0], [85.028, 35.0], [87.007202, 12.0], [89.022903, 116.0], [99.043701, 115.0], [101.022903, 145.0], [113.023003, 99.0], [119.033096, 48.0], [125.022903, 74.0], [143.033997, 16.0], [161.044098, 32.0], [179.054901, 22.0], [387.2034, 14.0], [531.245178, 114.0], [549.255615, 261.0], [591.267517, 59.0], [631.29718, 15.0], [693.297913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 204.151 Da; putative annotation: N/A; putative formula: C14H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_NOV_07357_neg:scan:4716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352350", "EXTRACTSCAN": "30811", "SCANS": "30811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4129000000-01fae0f46009df071d5e"}, "peaks": [[57.0341, 133.0], [59.013401, 293.0], [71.013603, 94.0], [72.992897, 222.0], [73.029297, 120.0], [78.918701, 121.0], [80.916702, 127.0], [80.964996, 122.0], [83.050102, 121.0], [85.029404, 125.0], [87.008698, 253.0], [87.044998, 140.0], [96.960197, 107.0], [99.045197, 123.0], [101.024498, 92.0], [111.044998, 141.0], [113.024498, 106.0], [113.060898, 106.0], [115.0401, 129.0], [125.060799, 98.0], [139.076706, 96.0], [205.123306, 92.0], [221.118103, 92.0], [221.154999, 92.0], [247.134003, 94.0], [247.169998, 212.0], [265.12381, 87.0], [265.144501, 116.0], [265.180603, 130.0], [273.186096, 90.0], [285.077515, 89.0], [291.160095, 252.0], [291.196991, 132.0], [309.114502, 143.0], [309.150391, 107.0], [309.170593, 271.0], [309.207794, 93.0], [317.139496, 130.0], [335.148285, 187.0], [335.186005, 301.0], [353.139801, 168.0], [353.158508, 384.0], [353.196014, 437.0], [379.140991, 100.0], [379.176605, 228.0], [397.099304, 115.0], [397.13031, 274.0], [397.151703, 383.0], [397.187195, 999.0], [397.226105, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 749.4378 Da; putative annotation: N/A; putative formula: C42H55N9O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "930.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_15RF40779_NEG:scan:966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352351", "EXTRACTSCAN": "30812", "SCANS": "30812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4600000190-74164f0c989b15a25ee4"}, "peaks": [[67.8367, 38.0], [67.840698, 98.0], [71.012497, 117.0], [73.028503, 27.0], [85.028198, 32.0], [89.023003, 162.0], [101.0233, 152.0], [103.038696, 36.0], [113.023102, 73.0], [119.033897, 61.0], [121.2285, 21.0], [130.638596, 22.0], [131.033707, 26.0], [143.0345, 59.0], [161.044403, 49.0], [163.060501, 126.0], [170.428299, 22.0], [179.055298, 37.0], [205.071594, 59.0], [247.083298, 28.0], [295.171112, 23.0], [384.215912, 25.0], [738.447021, 160.0], [801.8078, 23.0], [884.501099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 604.3973 Da; putative annotation: N/A; putative formula: C35H56O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1107.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_GA6_01_8454:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352352", "EXTRACTSCAN": "30813", "SCANS": "30813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9400000001-3db157d13bf4eff2947f"}, "peaks": [[71.015198, 38.0], [85.029404, 55.0], [89.024696, 187.0], [97.033203, 20.0], [99.0084, 33.0], [101.0242, 228.0], [102.028397, 15.0], [112.019997, 29.0], [113.025002, 176.0], [114.029701, 32.0], [119.034103, 136.0], [131.035004, 208.0], [143.032104, 28.0], [149.044907, 79.0], [159.031494, 27.0], [161.044006, 219.0], [162.058395, 14.0], [179.056396, 97.0], [191.0569, 41.0], [205.030594, 15.0], [221.064407, 53.0], [233.065399, 22.0], [247.086594, 24.0], [275.076813, 180.0], [276.077911, 13.0], [439.323212, 18.0], [471.344086, 42.0], [472.361908, 17.0], [473.361786, 16.0], [567.368591, 15.0], [603.387817, 148.0], [604.390076, 68.0], [605.410828, 70.0], [606.39917, 23.0], [649.395874, 13.0], [765.442383, 73.0], [766.444519, 74.0], [767.460815, 90.0], [768.461609, 15.0], [897.499207, 13.0], [909.497681, 16.0], [927.497314, 224.0], [928.503113, 100.0], [929.509399, 219.0], [930.520325, 30.0], [1059.536865, 828.0], [1060.541504, 493.0], [1061.548706, 999.0], [1062.552979, 267.0], [1063.555542, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-[(2-Naphthyloxy)methyl]benzoic acid (delta mass: 82.0846 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ137_neg_1:scan:3390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352353", "EXTRACTSCAN": "30814", "SCANS": "30814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0921000000-d50b70043a5e24f50aef"}, "peaks": [[59.012798, 30.0], [80.964104, 12.0], [85.028397, 12.0], [99.007797, 47.0], [99.080597, 96.0], [101.059799, 172.0], [113.0233, 24.0], [115.0755, 999.0], [123.080704, 16.0], [126.904404, 13.0], [129.054794, 111.0], [131.034103, 114.0], [131.070404, 87.0], [137.096405, 164.0], [139.112106, 10.0], [151.112, 59.0], [155.106995, 112.0], [159.065399, 11.0], [167.107407, 27.0], [181.0867, 13.0], [197.154297, 21.0], [199.097, 225.0], [211.097107, 14.0], [221.235794, 15.0], [225.148605, 25.0], [225.1866, 15.0], [227.129303, 17.0], [235.170303, 254.0], [253.183304, 29.0], [271.171387, 34.0], [279.160492, 40.0], [297.171387, 49.0], [315.123413, 10.0], [315.160797, 44.0], [315.197693, 19.0], [341.161987, 31.0], [359.173187, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 46.0813 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:38_EPA_ester_V70_F3_phosphite:scan:6542", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352354", "EXTRACTSCAN": "30815", "SCANS": "30815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-3933000000-947ff8e7ea8e7c3d7dac"}, "peaks": [[55.507, 106.0], [56.010101, 122.0], [56.318199, 133.0], [63.078201, 113.0], [84.938698, 181.0], [99.925598, 222.0], [100.933296, 245.0], [114.8228, 131.0], [116.928299, 999.0], [132.742996, 112.0], [145.160095, 126.0], [148.391998, 132.0], [173.468597, 180.0], [186.716095, 123.0], [211.003601, 132.0], [224.402405, 131.0], [226.2565, 125.0], [232.526001, 116.0], [254.114197, 121.0], [287.604401, 118.0], [358.901703, 121.0], [383.190399, 787.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 447.3191 Da; putative annotation: N/A; putative formula: C23H45NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352355", "EXTRACTSCAN": "30816", "SCANS": "30816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-6908000000-f3088c2253e7032a3995"}, "peaks": [[55.018101, 10.0], [57.033699, 15.0], [59.0131, 270.0], [59.016102, 10.0], [71.0131, 182.0], [72.0448, 14.0], [72.9925, 12.0], [73.0289, 35.0], [83.013298, 15.0], [84.021004, 12.0], [85.028999, 114.0], [89.023903, 108.0], [97.029198, 10.0], [98.060799, 14.0], [101.024101, 52.0], [109.029602, 27.0], [114.055901, 14.0], [140.071503, 48.0], [143.107498, 354.0], [156.139099, 395.0], [180.139999, 16.0], [194.103195, 183.0], [194.119904, 11.0], [198.150497, 21.0], [210.150299, 11.0], [242.1763, 59.0], [302.197815, 57.0], [320.168488, 17.0], [320.207794, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 701.6187 Da; putative annotation: N/A; putative formula: C42H79N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "862.664000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352356", "EXTRACTSCAN": "30817", "SCANS": "30817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9701500000-2d167f6029aab7131115"}, "peaks": [[61.987301, 48.0], [71.012802, 555.0], [73.344101, 15.0], [78.958099, 10.0], [85.028397, 40.0], [87.007896, 32.0], [89.023499, 901.0], [89.041901, 28.0], [95.012901, 26.0], [101.023598, 573.0], [113.023697, 248.0], [119.034401, 255.0], [131.034393, 18.0], [143.034805, 66.0], [149.045807, 30.0], [152.996201, 16.0], [161.045303, 32.0], [179.055893, 58.0], [281.247894, 29.0], [283.265289, 12.0], [309.31601, 76.0], [311.295288, 11.0], [331.264709, 110.0], [351.325104, 15.0], [355.321899, 93.0], [380.351288, 28.0], [410.363586, 999.0], [636.602478, 12.0], [654.604004, 52.0], [816.656616, 39.0], [862.616394, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 52.0316 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_01-01:scan:617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352357", "EXTRACTSCAN": "30818", "SCANS": "30818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u9-3910000000-2d1dc71e5297fda6ca2d"}, "peaks": [[52.907398, 52.0], [53.451199, 56.0], [59.012901, 80.0], [59.935902, 55.0], [60.101002, 55.0], [62.769501, 58.0], [64.483002, 51.0], [66.111801, 52.0], [69.029404, 53.0], [69.033897, 78.0], [69.067802, 70.0], [72.992401, 283.0], [76.819702, 64.0], [78.958504, 294.0], [92.927299, 58.0], [95.049896, 106.0], [96.352699, 70.0], [96.969398, 86.0], [97.029503, 74.0], [102.350403, 56.0], [109.065804, 142.0], [109.418701, 65.0], [111.044899, 109.0], [113.0243, 277.0], [114.056198, 118.0], [114.447304, 60.0], [123.081802, 81.0], [125.0242, 68.0], [130.983704, 247.0], [136.932404, 113.0], [137.060806, 999.0], [138.965195, 100.0], [139.076797, 131.0], [141.091995, 63.0], [143.002502, 64.0], [158.978699, 253.0], [160.1409, 67.0], [164.927094, 320.0], [165.055801, 102.0], [165.092407, 84.0], [180.922302, 212.0], [181.050797, 119.0], [182.938293, 85.0], [182.954193, 119.0], [183.066299, 474.0], [184.043396, 123.0], [200.422501, 62.0], [202.756607, 66.0], [227.056107, 519.0], [227.092499, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 68.0629 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_15-01:scan:820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352358", "EXTRACTSCAN": "30819", "SCANS": "30819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8930000000-d2a59ac1316a1f6e9896"}, "peaks": [[51.4916, 33.0], [57.033901, 64.0], [59.011902, 67.0], [59.013302, 999.0], [59.956902, 28.0], [59.995098, 32.0], [61.7192, 41.0], [62.654099, 32.0], [69.865196, 34.0], [73.028999, 151.0], [74.130699, 38.0], [78.360497, 33.0], [79.956902, 42.0], [83.3022, 36.0], [85.029198, 60.0], [85.065399, 40.0], [87.044899, 119.0], [92.388397, 35.0], [111.045403, 94.0], [113.097298, 78.0], [115.040298, 60.0], [115.931999, 69.0], [123.045403, 66.0], [130.087402, 64.0], [133.014404, 51.0], [139.076401, 40.0], [139.113098, 160.0], [141.092407, 134.0], [143.071701, 91.0], [151.207596, 42.0], [157.087204, 682.0], [157.123505, 62.0], [158.090393, 93.0], [169.017105, 40.0], [169.220398, 34.0], [171.1026, 73.0], [183.102493, 56.0], [194.309402, 44.0], [201.077301, 113.0], [201.113297, 581.0], [201.123901, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 140.0638 Da; putative annotation: N/A; putative formula: C11H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352359", "EXTRACTSCAN": "30820", "SCANS": "30820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910100000-b51ea68e68d0824125b5"}, "peaks": [[57.0336, 176.0], [59.012901, 774.0], [69.0336, 264.0], [71.012802, 489.0], [72.991997, 784.0], [73.028603, 762.0], [75.007797, 544.0], [78.917999, 199.0], [80.915604, 256.0], [83.0131, 191.0], [85.028198, 416.0], [87.007698, 469.0], [89.023102, 208.0], [97.028603, 318.0], [99.007896, 302.0], [99.043999, 334.0], [101.023399, 491.0], [107.049202, 165.0], [109.028297, 200.0], [109.0644, 182.0], [110.024002, 187.0], [113.023499, 240.0], [113.059898, 242.0], [115.039299, 268.0], [116.927803, 266.0], [121.065102, 160.0], [123.044098, 409.0], [125.023399, 292.0], [125.060204, 274.0], [127.039001, 210.0], [129.018494, 166.0], [135.044601, 213.0], [137.059296, 347.0], [139.039398, 335.0], [149.059906, 201.0], [149.095505, 167.0], [153.054398, 183.0], [157.065002, 163.0], [160.841293, 259.0], [161.060699, 183.0], [163.075394, 254.0], [175.075699, 261.0], [179.071106, 182.0], [187.076096, 183.0], [189.091507, 188.0], [201.091995, 174.0], [219.925293, 999.0], [303.163788, 162.0], [419.135712, 195.0], [497.192505, 768.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 368.087 Da; putative annotation: N/A; putative formula: C16H12N6O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096815_n:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352360", "EXTRACTSCAN": "30821", "SCANS": "30821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9320000000-834ef1356a203c6f6330"}, "peaks": [[55.036701, 95.0], [59.012402, 641.0], [61.4244, 111.0], [62.215698, 92.0], [71.012398, 413.0], [74.5821, 96.0], [74.753304, 89.0], [85.027901, 142.0], [87.007301, 999.0], [89.023003, 620.0], [92.750397, 104.0], [101.022797, 334.0], [109.893204, 109.0], [113.023598, 233.0], [119.033401, 256.0], [125.022903, 154.0], [138.843201, 126.0], [144.429993, 104.0], [193.063797, 120.0], [200.836807, 104.0], [269.016602, 322.0], [287.045593, 186.0], [287.113708, 124.0], [289.069092, 125.0], [428.996796, 101.0], [475.391693, 124.0], [511.185211, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 56.0198 Da; putative annotation: N/A; putative formula: C3H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:PoolQC008_MX746106_negBA_postThackray0070:scan:810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352361", "EXTRACTSCAN": "30822", "SCANS": "30822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6690000000-2e0be1af5476a809a354"}, "peaks": [[59.009499, 139.0], [61.985001, 85.0], [73.025703, 170.0], [73.033699, 62.0], [85.026802, 167.0], [87.004601, 169.0], [87.011101, 101.0], [101.018303, 200.0], [112.978699, 38.0], [113.0158, 308.0], [129.012405, 62.0], [143.027298, 43.0], [143.038193, 87.0], [147.024399, 132.0], [248.957703, 57.0], [248.974304, 114.0], [249.053604, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 276.0458 Da; putative annotation: N/A; putative formula: C14H12O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:8718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352362", "EXTRACTSCAN": "30823", "SCANS": "30823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-2911000000-0c8379d5f449aa14164b"}, "peaks": [[51.3717, 83.0], [51.6553, 91.0], [59.487598, 100.0], [61.3395, 110.0], [68.157898, 111.0], [68.9953, 226.0], [72.443199, 98.0], [77.392799, 96.0], [87.028, 103.0], [90.503601, 103.0], [95.013802, 106.0], [99.4142, 101.0], [101.716301, 97.0], [112.985703, 999.0], [115.255302, 93.0], [121.029503, 145.0], [125.024597, 112.0], [130.913498, 112.0], [131.385605, 113.0], [144.3927, 123.0], [146.871201, 102.0], [152.273499, 102.0], [165.055801, 263.0], [169.014404, 486.0], [170.017303, 144.0], [179.071198, 896.0], [180.074707, 142.0], [199.053406, 103.0], [209.409103, 115.0], [233.044296, 151.0], [293.556885, 108.0], [294.69751, 129.0], [297.093689, 109.0], [329.138, 143.0], [349.0896, 173.0], [363.106415, 189.0], [371.733704, 106.0], [384.122986, 126.0], [441.843689, 120.0], [470.048187, 123.0], [527.536987, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 138.1044 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C7:scan:888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352363", "EXTRACTSCAN": "30824", "SCANS": "30824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvr-6962000000-dff3bf3abe1fbd4feb9a"}, "peaks": [[57.033798, 96.0], [59.0131, 436.0], [69.033798, 68.0], [73.028801, 104.0], [75.008102, 999.0], [77.436401, 65.0], [85.028801, 86.0], [87.008598, 82.0], [87.044701, 283.0], [99.008698, 111.0], [101.060699, 111.0], [115.039703, 289.0], [115.0765, 180.0], [125.024399, 172.0], [125.097397, 176.0], [137.023895, 344.0], [139.076294, 66.0], [139.1129, 225.0], [145.050598, 83.0], [145.087204, 150.0], [153.128204, 119.0], [155.108093, 77.0], [155.905594, 68.0], [159.103302, 98.0], [169.123795, 77.0], [171.102997, 111.0], [173.082199, 69.0], [183.102997, 112.0], [185.118393, 147.0], [187.098297, 85.0], [197.118698, 236.0], [197.774002, 79.0], [201.112595, 354.0], [204.275299, 68.0], [211.098495, 145.0], [215.128693, 357.0], [222.254807, 69.0], [225.112701, 99.0], [229.107697, 100.0], [241.110001, 170.0], [245.139999, 238.0], [246.307297, 66.0], [259.119385, 99.0], [266.374786, 63.0], [273.077789, 264.0], [285.077087, 132.0], [303.087891, 140.0], [303.144806, 254.0], [303.18161, 242.0], [303.217285, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 59.0287 Da; putative annotation: N/A; putative formula: C2H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.025000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D97_NEG:scan:8128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352364", "EXTRACTSCAN": "30825", "SCANS": "30825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-4970000000-010d7ae22a193f592d9a"}, "peaks": [[53.382099, 105.0], [53.461201, 99.0], [63.2272, 109.0], [72.754204, 106.0], [77.450203, 98.0], [113.006798, 117.0], [142.003601, 105.0], [157.0345, 453.0], [159.013504, 260.0], [177.058594, 100.0], [178.885498, 103.0], [201.024307, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 118.0783 Da; putative annotation: N/A; putative formula: C9H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352365", "EXTRACTSCAN": "30826", "SCANS": "30826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9703000000-0297b2d749dd1d83881c"}, "peaks": [[57.033401, 401.0], [59.012699, 391.0], [71.012802, 146.0], [72.991898, 195.0], [73.028198, 203.0], [75.0075, 124.0], [83.049202, 386.0], [85.028297, 233.0], [87.007698, 999.0], [87.043999, 83.0], [95.048897, 134.0], [97.028397, 114.0], [97.064697, 269.0], [99.0439, 196.0], [101.0233, 91.0], [103.002899, 82.0], [109.064697, 152.0], [111.007599, 107.0], [111.044098, 255.0], [111.080399, 106.0], [113.023399, 120.0], [113.059601, 113.0], [115.038902, 157.0], [121.065201, 78.0], [123.044701, 86.0], [123.080704, 139.0], [125.060097, 169.0], [127.038803, 221.0], [129.054596, 123.0], [130.0867, 97.0], [135.080795, 89.0], [137.059799, 81.0], [139.0755, 138.0], [141.054306, 88.0], [143.034195, 76.0], [143.070297, 127.0], [153.054794, 145.0], [155.033203, 79.0], [160.841507, 105.0], [167.070297, 144.0], [199.098099, 72.0], [221.947296, 124.0], [235.134201, 82.0], [323.148499, 95.0], [341.121094, 81.0], [341.161011, 113.0], [385.100494, 83.0], [385.145691, 440.0], [385.190094, 205.0], [385.253204, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 365.6253 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "706.734000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_03:scan:3677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352366", "EXTRACTSCAN": "30827", "SCANS": "30827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-0721262900-319ae00a8fe8b91a2b02"}, "peaks": [[89.025597, 16.0], [101.021103, 88.0], [119.036697, 143.0], [161.0457, 133.0], [179.055603, 444.0], [221.068802, 130.0], [251.078705, 55.0], [263.077515, 99.0], [323.095001, 47.0], [341.103302, 97.0], [383.118896, 68.0], [434.138489, 291.0], [515.156372, 119.0], [596.189209, 576.0], [596.20697, 64.0], [626.208923, 131.0], [647.195923, 178.0], [706.37793, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONATE (delta mass: 272.1417 Da; putative annotation: N/A; putative formula: C10H20N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301319_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_5_Neg:scan:1554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352367", "EXTRACTSCAN": "30828", "SCANS": "30828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9710300000-5202720a0c53c0d275e9"}, "peaks": [[57.0336, 370.0], [59.012798, 597.0], [71.012802, 212.0], [72.991997, 431.0], [73.028397, 274.0], [75.007401, 145.0], [78.917702, 152.0], [78.958, 157.0], [79.9562, 158.0], [80.916, 232.0], [80.964104, 343.0], [83.049202, 239.0], [85.028503, 412.0], [87.007599, 454.0], [95.048798, 171.0], [96.959099, 283.0], [97.028297, 187.0], [99.043999, 192.0], [109.064796, 168.0], [111.007599, 154.0], [111.044296, 289.0], [113.0233, 238.0], [113.0597, 148.0], [115.920197, 155.0], [116.927696, 297.0], [121.065002, 237.0], [123.044197, 203.0], [123.080597, 209.0], [125.060097, 298.0], [135.080505, 162.0], [137.059906, 234.0], [139.075806, 155.0], [149.059692, 154.0], [151.076096, 176.0], [163.075607, 241.0], [165.054901, 148.0], [175.076096, 141.0], [177.0914, 161.0], [191.071106, 141.0], [217.122894, 145.0], [225.057602, 139.0], [271.169708, 169.0], [289.145996, 144.0], [315.160706, 211.0], [359.148285, 143.0], [377.199799, 202.0], [403.17569, 231.0], [421.197205, 398.0], [447.168488, 190.0], [465.179199, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 704.7516 Da; putative annotation: N/A; putative formula: C47H96N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.808000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SPC-WM_n:scan:6933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352368", "EXTRACTSCAN": "30829", "SCANS": "30829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-8dbe00ec49266ad56569"}, "peaks": [[83.012802, 34.0], [85.028503, 91.0], [87.007896, 58.0], [89.023598, 999.0], [89.029602, 32.0], [90.026901, 62.0], [95.012604, 71.0], [101.016403, 46.0], [101.023499, 794.0], [102.026901, 85.0], [102.236099, 30.0], [113.023697, 388.0], [119.033897, 209.0], [131.034195, 41.0], [143.034302, 90.0], [161.0448, 73.0], [168.638397, 32.0], [179.055496, 66.0], [182.313004, 30.0], [237.223495, 39.0], [305.032501, 56.0], [381.539001, 32.0], [394.375885, 45.0], [417.011688, 36.0], [419.410889, 56.0], [518.898926, 36.0], [675.647583, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 65.4385 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S055:scan:10349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352369", "EXTRACTSCAN": "30830", "SCANS": "30830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-0960000000-2d0fdfdcb112b50dd970"}, "peaks": [[107.050003, 57.0], [108.020798, 48.0], [109.029503, 54.0], [117.034698, 50.0], [118.0401, 20.0], [131.016403, 28.0], [134.037292, 211.0], [134.623306, 60.0], [135.044403, 913.0], [136.0457, 198.0], [151.045807, 113.0], [175.0849, 12.0], [177.048004, 25.0], [178.052399, 185.0], [179.033905, 743.0], [181.048203, 43.0], [182.052795, 33.0], [255.096695, 29.0], [256.026886, 132.0], [256.125488, 49.0], [258.008209, 177.0], [258.019989, 25.0], [258.991608, 999.0], [260.001404, 241.0], [260.982697, 64.0], [261.007812, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 428.5525 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.688000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:13355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352370", "EXTRACTSCAN": "30831", "SCANS": "30831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9700100000-9ccd8beae0512c818db3"}, "peaks": [[59.0135, 999.0], [71.013603, 562.0], [89.0242, 860.0], [101.0243, 486.0], [113.024399, 301.0], [119.035301, 371.0], [121.677299, 164.0], [178.280502, 735.0], [259.826904, 163.0], [392.390198, 253.0], [440.066315, 163.0], [445.548401, 177.0], [491.997589, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 67.936 Da; putative annotation: N/A; putative formula: C2H-2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.982000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D31_NEG:scan:1149", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352371", "EXTRACTSCAN": "30832", "SCANS": "30832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6910000000-23d184af1329549fd448"}, "peaks": [[71.013199, 220.0], [77.067398, 86.0], [89.023903, 792.0], [93.033997, 744.0], [101.023804, 207.0], [104.720299, 80.0], [105.9841, 80.0], [113.023499, 110.0], [115.019798, 195.0], [131.037292, 104.0], [133.893402, 85.0], [137.023605, 999.0], [139.286697, 90.0], [141.364807, 82.0], [145.030106, 248.0], [155.060898, 118.0], [216.979706, 91.0], [217.050995, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONIC ACID (delta mass: 342.0727 Da; putative annotation: Rosmarinic acid; putative formula: C18H14O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352372", "EXTRACTSCAN": "30833", "SCANS": "30833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2900000000-938a239c5558b3e784d0"}, "peaks": [[59.012402, 54.0], [71.012497, 55.0], [72.991699, 203.0], [73.027802, 11.0], [75.007202, 36.0], [85.028099, 126.0], [87.007401, 34.0], [89.022903, 31.0], [95.012497, 32.0], [99.007401, 50.0], [101.022903, 13.0], [103.002403, 23.0], [109.028, 19.0], [113.023003, 240.0], [115.002098, 15.0], [117.017998, 20.0], [123.043701, 43.0], [128.033997, 91.0], [129.018005, 14.0], [129.037506, 26.0], [133.028198, 60.0], [134.035904, 18.0], [135.0439, 263.0], [151.038803, 30.0], [153.018097, 17.0], [153.054504, 11.0], [157.013199, 10.0], [160.015198, 20.0], [161.023193, 999.0], [162.026703, 13.0], [175.023605, 68.0], [175.0392, 43.0], [179.033997, 272.0], [179.049896, 11.0], [193.049393, 15.0], [197.044495, 340.0], [197.128494, 16.0], [198.131897, 11.0], [241.118896, 17.0], [337.056091, 12.0], [355.0672, 19.0], [359.076904, 38.0], [373.077209, 39.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 146.0581 Da; putative annotation: 1,5-Anhydro-D-sorbitol; putative formula: C6H10O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352373", "EXTRACTSCAN": "30834", "SCANS": "30834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8943000000-3d653459d669feab0587"}, "peaks": [[57.033501, 102.0], [59.012798, 328.0], [69.033699, 132.0], [71.012802, 271.0], [72.992104, 356.0], [73.028503, 177.0], [75.007698, 299.0], [81.033401, 122.0], [83.012901, 259.0], [83.049202, 79.0], [85.028503, 395.0], [87.007698, 177.0], [89.023598, 149.0], [95.0494, 158.0], [97.028397, 771.0], [99.0438, 164.0], [101.023399, 990.0], [110.060501, 83.0], [111.007896, 125.0], [111.044098, 133.0], [112.039703, 111.0], [113.023499, 177.0], [115.039001, 95.0], [122.060303, 174.0], [123.044403, 222.0], [124.039497, 101.0], [125.059998, 76.0], [136.075607, 327.0], [137.060303, 107.0], [138.055206, 109.0], [139.039902, 122.0], [141.018494, 272.0], [143.035095, 78.0], [149.023697, 76.0], [152.070099, 113.0], [175.076706, 85.0], [176.107407, 158.0], [177.076004, 79.0], [181.049805, 114.0], [190.087296, 86.0], [202.122696, 127.0], [219.113098, 170.0], [220.097702, 140.0], [222.315704, 239.0], [245.129395, 313.0], [263.102905, 269.0], [263.139191, 356.0], [289.120514, 460.0], [307.095795, 765.0], [307.131287, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Methyl-2,3,4,9-tetrahydro-1H-carbazole-1-carboxylic acid (delta mass: 86.9382 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_20:scan:7032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352374", "EXTRACTSCAN": "30835", "SCANS": "30835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0390000000-6c56c5caf2df56cccc15"}, "peaks": [[172.017197, 392.0], [174.036102, 306.0], [199.0327, 354.0], [227.060501, 340.0], [228.098297, 162.0], [243.012207, 263.0], [271.048615, 999.0], [271.051208, 189.0], [271.051208, 422.0], [271.053802, 451.0], [273.126801, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 25.9835 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S1_W1:scan:715", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352375", "EXTRACTSCAN": "30836", "SCANS": "30836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-1900000000-5b93aca747bc4bd9df8d"}, "peaks": [[59.013699, 498.0], [83.0261, 67.0], [84.008904, 34.0], [110.023598, 77.0], [111.018303, 485.0], [113.033798, 509.0], [125.034302, 41.0], [139.050095, 999.0], [156.980301, 92.0], [173.009796, 194.0], [187.054306, 655.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 218.1675 Da; putative annotation: N/A; putative formula: C15H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_32a_NEG:scan:2050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352376", "EXTRACTSCAN": "30837", "SCANS": "30837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074m-4129100000-846f4e1f98a0ebdf2d28"}, "peaks": [[57.033501, 150.0], [59.012798, 240.0], [71.012901, 153.0], [71.049103, 69.0], [72.992104, 137.0], [73.028503, 124.0], [78.917702, 74.0], [79.956398, 120.0], [80.964104, 299.0], [83.049301, 94.0], [85.028397, 89.0], [87.007797, 135.0], [87.043999, 74.0], [96.959198, 103.0], [101.0233, 69.0], [111.0438, 60.0], [113.023201, 67.0], [123.080498, 63.0], [125.059799, 62.0], [135.080399, 66.0], [137.0961, 64.0], [151.075394, 75.0], [163.112396, 65.0], [165.091095, 63.0], [191.106598, 68.0], [215.090897, 92.0], [217.159195, 109.0], [233.190308, 72.0], [235.170105, 70.0], [261.149414, 128.0], [261.185394, 103.0], [277.180389, 432.0], [279.159698, 79.0], [279.196411, 91.0], [305.140289, 67.0], [305.175201, 170.0], [305.212311, 296.0], [321.171112, 999.0], [323.149109, 93.0], [323.186096, 186.0], [323.223511, 148.0], [349.1633, 122.0], [349.204102, 550.0], [367.1315, 104.0], [367.176086, 211.0], [367.215912, 113.0], [393.194305, 958.0], [411.117615, 173.0], [411.161804, 319.0], [411.20459, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 144.0276 Da; putative annotation: N/A; putative formula: C5H9N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5516", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352377", "EXTRACTSCAN": "30838", "SCANS": "30838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-0147900000-d549c3ce88c6a3506525"}, "peaks": [[50.140301, 18.0], [67.182198, 19.0], [79.476799, 15.0], [87.0774, 17.0], [121.791801, 16.0], [135.044006, 66.0], [149.083603, 17.0], [149.557602, 23.0], [161.023605, 54.0], [161.681396, 16.0], [179.033401, 22.0], [214.026794, 30.0], [242.0224, 78.0], [243.0298, 155.0], [252.989594, 20.0], [269.008392, 203.0], [270.016998, 20.0], [272.995514, 42.0], [290.848785, 18.0], [301.048401, 25.0], [317.045288, 90.0], [330.053497, 30.0], [345.0401, 120.0], [346.046906, 27.0], [358.048401, 19.0], [374.042786, 667.0], [401.983398, 38.0], [402.037903, 999.0], [405.242188, 17.0], [417.058594, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (E)-1,7-Bis(4-hydroxyphenyl)hept-1-en-3-one (delta mass: 92.0671 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Fatty_acid_mix_Elena_neg_amo_act-392:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352378", "EXTRACTSCAN": "30839", "SCANS": "30839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5791000000-b06f5ffbd0cd4eb84e22"}, "peaks": [[57.033001, 28.0], [59.012199, 28.0], [61.986801, 33.0], [65.038101, 32.0], [71.048599, 54.0], [81.033203, 38.0], [83.048798, 169.0], [84.019798, 58.0], [85.028198, 79.0], [85.063904, 24.0], [95.048302, 238.0], [97.064301, 67.0], [99.043404, 23.0], [109.063904, 53.0], [111.044098, 42.0], [113.0588, 139.0], [116.927299, 14.0], [121.064697, 14.0], [123.044502, 14.0], [123.080704, 28.0], [125.059998, 35.0], [125.095703, 111.0], [135.079895, 46.0], [139.075302, 31.0], [141.054794, 32.0], [151.075302, 32.0], [163.111694, 98.0], [165.128296, 62.0], [167.106003, 15.0], [171.101898, 196.0], [181.121094, 13.0], [185.116394, 98.0], [187.095901, 30.0], [191.106094, 36.0], [197.117996, 42.0], [201.112, 124.0], [209.118393, 999.0], [211.131897, 104.0], [215.128006, 26.0], [223.132004, 32.0], [225.111496, 14.0], [227.127106, 15.0], [235.134598, 39.0], [247.134506, 14.0], [249.147598, 14.0], [263.163391, 14.0], [265.142395, 22.0], [341.194214, 28.0], [359.207397, 124.0], [387.238312, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 595.4866 Da; putative annotation: N/A; putative formula: C41H61N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "774.543000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:613_SPC-WM_n:scan:5220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352379", "EXTRACTSCAN": "30840", "SCANS": "30840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gy9-5964200000-17b2cecee892a9d123ee"}, "peaks": [[78.958199, 140.0], [83.012802, 42.0], [85.0289, 48.0], [87.007896, 45.0], [89.023697, 849.0], [90.027199, 113.0], [101.023598, 775.0], [102.026802, 78.0], [113.023697, 331.0], [119.033798, 174.0], [131.034195, 69.0], [140.011093, 99.0], [143.034393, 58.0], [152.995407, 182.0], [161.044998, 97.0], [168.042007, 76.0], [196.037994, 88.0], [213.359604, 114.0], [213.383499, 64.0], [231.211899, 82.0], [255.232193, 55.0], [265.2565, 39.0], [269.249115, 157.0], [275.581207, 38.0], [281.248688, 368.0], [283.265289, 175.0], [284.266998, 58.0], [285.259186, 361.0], [305.047699, 56.0], [327.232208, 44.0], [329.24881, 999.0], [400.536194, 39.0], [444.286102, 119.0], [462.300812, 328.0], [565.547485, 50.0], [566.541016, 106.0], [604.017029, 49.0], [715.568115, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melatonin CollisionEnergy:102040 (delta mass: 41.9996 Da; putative annotation: N/A; putative formula: C2H3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:3_DEG_lignin_met:scan:1938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352380", "EXTRACTSCAN": "30841", "SCANS": "30841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1090000000-5240c539228d239b051f"}, "peaks": [[50.226799, 27.0], [59.012798, 54.0], [64.5737, 28.0], [66.410301, 25.0], [92.994797, 31.0], [94.923897, 42.0], [95.951202, 118.0], [96.920601, 39.0], [106.739098, 26.0], [129.091904, 33.0], [152.765503, 28.0], [159.065796, 30.0], [197.060196, 32.0], [213.022003, 36.0], [213.056305, 29.0], [213.113098, 54.0], [214.029907, 56.0], [214.063507, 143.0], [220.223999, 136.0], [229.086807, 98.0], [258.053192, 146.0], [258.089508, 426.0], [273.079803, 999.0], [273.11319, 183.0], [273.170807, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 226.1 Da; putative annotation: N/A; putative formula: C8H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N8_neg_1:scan:2723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352381", "EXTRACTSCAN": "30842", "SCANS": "30842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4379000000-7c8c94c421af6854c31e"}, "peaks": [[57.0336, 156.0], [59.012798, 269.0], [63.961498, 100.0], [71.0494, 139.0], [72.992302, 114.0], [73.028603, 333.0], [79.956398, 194.0], [80.964401, 156.0], [83.049103, 116.0], [85.028603, 115.0], [85.065002, 98.0], [87.043999, 111.0], [96.959297, 169.0], [99.007698, 114.0], [107.049599, 126.0], [109.065102, 149.0], [111.044502, 106.0], [119.0494, 104.0], [121.0653, 162.0], [123.080704, 125.0], [133.050201, 169.0], [149.0961, 105.0], [163.0755, 99.0], [189.054901, 114.0], [189.128601, 105.0], [203.1073, 108.0], [219.076294, 205.0], [245.155304, 123.0], [245.192307, 153.0], [247.170898, 102.0], [253.123703, 204.0], [261.186096, 156.0], [271.170685, 209.0], [287.168915, 105.0], [289.14621, 117.0], [289.181885, 517.0], [289.218292, 226.0], [297.076385, 114.0], [297.11319, 999.0], [305.211304, 99.0], [309.115509, 273.0], [315.160309, 168.0], [315.197388, 227.0], [333.170288, 376.0], [333.208588, 486.0], [359.226593, 106.0], [377.067993, 379.0], [377.155792, 584.0], [377.197998, 696.0], [377.236389, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GLUTAMIC ACID (delta mass: 156.152 Da; putative annotation: N/A; putative formula: C10H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:30_b3t2_double_KO:scan:3328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352382", "EXTRACTSCAN": "30843", "SCANS": "30843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-0910000000-d10c98dccb1dce7bd791"}, "peaks": [[59.0126, 94.0], [60.365299, 45.0], [71.718903, 59.0], [76.423897, 57.0], [102.055, 611.0], [111.580101, 55.0], [126.056602, 53.0], [128.034302, 999.0], [144.065704, 143.0], [146.045197, 274.0], [147.022507, 54.0], [170.044205, 69.0], [190.085999, 52.0], [205.059204, 52.0], [215.164703, 153.0], [263.318207, 52.0], [344.208405, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Tyr (delta mass: 113.0821 Da; putative annotation: N/A; putative formula: C2H7N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "394.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:2272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352383", "EXTRACTSCAN": "30844", "SCANS": "30844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0937000000-941a6285c5aa3d4450c9"}, "peaks": [[114.057404, 140.0], [116.073601, 14.0], [119.050697, 114.0], [124.041298, 44.0], [125.871498, 15.0], [129.101593, 74.0], [141.105392, 16.0], [143.120193, 31.0], [163.042892, 17.0], [163.052795, 50.0], [169.096893, 110.0], [180.066299, 289.0], [186.125, 464.0], [193.086594, 54.0], [193.099304, 145.0], [200.145599, 250.0], [229.101105, 20.0], [231.031006, 79.0], [237.031097, 40.0], [242.012299, 20.0], [244.138, 61.0], [263.099304, 106.0], [306.186005, 332.0], [350.176392, 999.0], [394.214386, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 112.0162 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:2_DEG_lignin:scan:2021", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352384", "EXTRACTSCAN": "30845", "SCANS": "30845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0094000000-3aa59f6aa90553667c95"}, "peaks": [[123.007698, 16.0], [134.036102, 15.0], [135.044403, 13.0], [147.008606, 12.0], [148.015793, 32.0], [151.002502, 17.0], [162.031403, 15.0], [163.0392, 38.0], [179.034393, 21.0], [185.060196, 18.0], [195.045105, 11.0], [197.059906, 26.0], [211.039703, 16.0], [213.055405, 129.0], [223.039795, 22.0], [224.047806, 34.0], [225.055695, 15.0], [226.062897, 13.0], [227.071396, 11.0], [229.048996, 13.0], [238.063004, 15.0], [239.034698, 16.0], [240.042603, 36.0], [241.050507, 999.0], [251.035294, 10.0], [255.065994, 55.0], [256.074188, 458.0], [257.046692, 18.0], [259.061401, 29.0], [267.030212, 29.0], [267.06601, 11.0], [269.045502, 106.0], [271.061493, 19.0], [271.0979, 51.0], [283.061615, 31.0], [284.069092, 59.0], [285.040588, 132.0], [287.056702, 17.0], [299.056305, 138.0], [299.092987, 50.0], [300.063995, 323.0], [313.035889, 48.0], [315.087708, 113.0], [328.059204, 144.0], [343.082489, 594.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 253.0447 Da; putative annotation: N/A; putative formula: C8H7N5O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:6691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352385", "EXTRACTSCAN": "30846", "SCANS": "30846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9701000000-26558265775a865a5e3a"}, "peaks": [[44.872299, 98.0], [44.994801, 196.0], [59.012402, 489.0], [60.017399, 293.0], [61.985401, 999.0], [71.012199, 293.0], [72.014, 98.0], [72.507401, 84.0], [73.027702, 391.0], [74.033997, 84.0], [78.953598, 84.0], [80.5942, 84.0], [80.916199, 84.0], [81.035103, 84.0], [82.037598, 98.0], [83.009201, 98.0], [84.019897, 98.0], [89.027496, 391.0], [90.030098, 98.0], [95.009697, 84.0], [97.0299, 196.0], [98.034698, 196.0], [101.0196, 650.0], [102.023598, 196.0], [113.0224, 196.0], [114.025703, 196.0], [115.037903, 98.0], [116.931297, 98.0], [119.0364, 196.0], [120.0336, 98.0], [131.034302, 98.0], [143.029404, 196.0], [144.036301, 98.0], [146.962204, 293.0], [161.041595, 391.0], [162.047195, 293.0], [176.893906, 98.0], [179.055695, 196.0], [180.061295, 196.0], [194.898499, 98.0], [258.925201, 84.0], [282.966003, 84.0], [284.263, 98.0], [286.021515, 84.0], [298.907898, 84.0], [326.037109, 84.0], [338.150513, 84.0], [339.197906, 196.0], [340.200409, 98.0], [383.926697, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 364.1457 Da; putative annotation: N/A; putative formula: C18H24N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G11_RG11_01_8299:scan:292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352386", "EXTRACTSCAN": "30847", "SCANS": "30847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00os-0902101000-aa6cb25d8322778e08c4"}, "peaks": [[81.613503, 104.0], [85.030098, 112.0], [101.022301, 100.0], [106.2472, 33.0], [111.011002, 86.0], [113.0261, 206.0], [119.030502, 30.0], [123.0439, 700.0], [143.038101, 201.0], [148.902298, 32.0], [149.060898, 687.0], [161.044907, 575.0], [166.796005, 47.0], [167.069305, 999.0], [168.389801, 43.0], [169.558594, 39.0], [179.051804, 837.0], [189.014099, 91.0], [206.052505, 92.0], [236.035095, 55.0], [247.101105, 121.0], [323.090302, 115.0], [329.123505, 924.0], [347.156311, 135.0], [357.137787, 66.0], [389.138306, 109.0], [400.57309, 24.0], [491.177002, 473.0], [497.203094, 353.0], [501.1203, 47.0], [637.032776, 29.0], [659.258728, 750.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphyllonol (delta mass: 63.0688 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060045:scan:2826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352387", "EXTRACTSCAN": "30848", "SCANS": "30848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0963000000-736eae14d4454b97d221"}, "peaks": [[92.9925, 47.0], [99.677002, 43.0], [101.236702, 38.0], [118.3489, 45.0], [119.374802, 42.0], [130.612305, 47.0], [131.451096, 57.0], [131.463699, 45.0], [131.469894, 58.0], [131.477295, 61.0], [131.482697, 106.0], [131.487595, 68.0], [131.501099, 303.0], [131.514008, 56.0], [131.518295, 79.0], [131.533905, 106.0], [131.543793, 102.0], [131.556, 47.0], [131.589005, 45.0], [131.686401, 47.0], [141.598602, 49.0], [142.987701, 41.0], [143.513397, 44.0], [144.740601, 55.0], [144.807495, 44.0], [150.068497, 183.0], [154.660797, 42.0], [163.076202, 999.0], [163.129501, 45.0], [165.042694, 53.0], [173.615005, 52.0], [190.227402, 45.0], [192.9375, 43.0], [212.128998, 906.0], [213.131805, 80.0], [249.061401, 45.0], [280.168915, 67.0], [295.132385, 59.0], [295.190887, 973.0], [296.194794, 127.0], [314.210602, 55.0], [314.708405, 48.0], [317.199707, 292.0], [317.5, 44.0], [318.201813, 59.0], [319.191315, 70.0], [331.213013, 46.0], [332.222412, 265.0], [348.588196, 50.0], [358.201385, 330.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 56.0272 Da; putative annotation: N/A; putative formula: C3H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P1_LI_Aq-Org_Mixed_G9:scan:214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352388", "EXTRACTSCAN": "30849", "SCANS": "30849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-9515000000-9d388704b416c201ee04"}, "peaks": [[55.0186, 26.0], [57.034199, 21.0], [58.029701, 145.0], [59.013699, 742.0], [66.034798, 30.0], [69.034599, 72.0], [71.013901, 155.0], [73.029602, 63.0], [80.965202, 22.0], [81.034698, 38.0], [83.014, 62.0], [84.045601, 40.0], [85.029503, 59.0], [87.008904, 776.0], [93.034599, 23.0], [94.0298, 30.0], [96.0457, 51.0], [97.029602, 87.0], [98.061302, 29.0], [100.040604, 333.0], [101.024597, 310.0], [108.045601, 60.0], [109.029602, 48.0], [112.040802, 41.0], [114.056198, 88.0], [120.045799, 39.0], [122.061096, 27.0], [124.040604, 32.0], [126.056396, 73.0], [127.040298, 25.0], [129.019501, 74.0], [138.056396, 74.0], [140.072098, 25.0], [142.050995, 69.0], [150.056396, 60.0], [154.050995, 22.0], [162.020004, 25.0], [162.056396, 33.0], [168.066895, 48.0], [180.0672, 25.0], [210.077194, 43.0], [212.057404, 32.0], [218.103897, 26.0], [228.088303, 24.0], [272.077911, 254.0], [304.104614, 451.0], [322.114807, 26.0], [332.099609, 83.0], [364.003906, 27.0], [364.125702, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbose (delta mass: 141.9357 Da; putative annotation: N/A; putative formula: C5H2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "320.992000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:1988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352389", "EXTRACTSCAN": "30850", "SCANS": "30850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9320000000-cab5463d75e65ec7be1c"}, "peaks": [[51.037601, 75.0], [55.092602, 90.0], [59.012901, 244.0], [69.033501, 212.0], [69.250999, 80.0], [71.012703, 185.0], [78.958199, 98.0], [88.559502, 76.0], [89.023697, 251.0], [91.253998, 85.0], [96.968597, 999.0], [97.028198, 501.0], [114.832901, 92.0], [114.947899, 126.0], [118.428596, 93.0], [130.944199, 92.0], [135.641602, 103.0], [141.018707, 211.0], [158.938004, 160.0], [159.029099, 227.0], [174.955505, 154.0], [220.880997, 157.0], [248.4534, 89.0], [271.695709, 104.0], [277.001312, 489.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 593.9232 Da; putative annotation: N/A; putative formula: C28H18O-1S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "772.979000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:831_SPC-WM_n:scan:5070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352390", "EXTRACTSCAN": "30851", "SCANS": "30851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6901000000-e4c92c9036208da8ea81"}, "peaks": [[75.022102, 33.0], [75.903397, 30.0], [85.028702, 90.0], [87.007698, 40.0], [87.772202, 30.0], [89.023697, 999.0], [89.030098, 46.0], [95.013, 64.0], [101.023598, 955.0], [113.023697, 431.0], [114.1642, 30.0], [119.034103, 260.0], [131.034698, 48.0], [143.034302, 94.0], [161.045502, 79.0], [174.708603, 32.0], [179.054901, 51.0], [283.261902, 67.0], [305.042389, 204.0], [308.295807, 65.0], [322.391693, 38.0], [564.535217, 138.0], [715.516174, 42.0], [726.572876, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1H-pyrrole-2-carboxylic acid (delta mass: 2.9528 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "146.939000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002516:Neg_Val_10_TP1_1:scan:1528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352391", "EXTRACTSCAN": "30852", "SCANS": "30852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uds-4900000000-64d188c1afa003d0fb53"}, "peaks": [[55.741798, 184.0], [68.996101, 172.0], [74.106499, 172.0], [80.410301, 194.0], [81.729698, 168.0], [87.925499, 701.0], [102.948799, 999.0], [117.337303, 180.0], [123.946404, 474.0], [127.463898, 189.0], [143.976303, 183.0], [146.908997, 252.0], [146.988007, 706.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 40.0307 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample1_1332_SN_1LNEG:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352392", "EXTRACTSCAN": "30853", "SCANS": "30853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-5900000000-2618579660f676e54e21"}, "peaks": [[56.401299, 57.0], [56.5252, 64.0], [57.033401, 71.0], [59.012798, 591.0], [71.012901, 84.0], [71.049103, 159.0], [73.028702, 159.0], [75.992401, 59.0], [77.787102, 72.0], [83.049103, 134.0], [85.028603, 92.0], [85.064499, 72.0], [87.044098, 146.0], [99.0439, 133.0], [99.080399, 189.0], [101.059898, 146.0], [109.065102, 64.0], [111.043602, 74.0], [111.0802, 446.0], [117.340302, 66.0], [117.474701, 62.0], [127.075203, 111.0], [128.1754, 62.0], [129.054901, 462.0], [129.091095, 128.0], [143.070602, 73.0], [145.446594, 63.0], [155.070694, 419.0], [173.081497, 999.0], [173.117493, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 691.686 Da; putative annotation: N/A; putative formula: C46H85N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.742000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SFG-WM_n:scan:6595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352393", "EXTRACTSCAN": "30854", "SCANS": "30854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-2ceb640f121d2a3a5f43"}, "peaks": [[85.028503, 110.0], [87.008003, 53.0], [89.023499, 999.0], [90.026802, 100.0], [91.027298, 42.0], [95.012802, 66.0], [101.023399, 785.0], [102.026901, 110.0], [108.428001, 33.0], [113.023499, 396.0], [114.027, 58.0], [119.033997, 244.0], [131.034393, 42.0], [143.034393, 67.0], [146.274796, 30.0], [146.289597, 31.0], [161.045395, 86.0], [164.611893, 33.0], [179.055206, 50.0], [182.871399, 37.0], [183.2164, 36.0], [275.305206, 37.0], [305.042786, 88.0], [365.339905, 70.0], [380.358185, 37.0], [405.388611, 48.0], [475.305511, 35.0], [662.633484, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 308.0968 Da; putative annotation: N/A; putative formula: C9H16N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_M_Neg_MS2_rep3:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352394", "EXTRACTSCAN": "30855", "SCANS": "30855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-8966800000-4ff844469134fc857d99"}, "peaks": [[57.033901, 141.0], [59.013401, 211.0], [72.992798, 324.0], [73.029198, 196.0], [79.957298, 113.0], [80.964996, 138.0], [85.029297, 149.0], [87.008904, 227.0], [87.044998, 116.0], [91.807404, 147.0], [95.050301, 107.0], [99.008797, 114.0], [99.045403, 117.0], [111.045502, 130.0], [113.024803, 147.0], [115.040497, 124.0], [121.066399, 127.0], [123.046097, 112.0], [124.974503, 282.0], [135.082397, 150.0], [137.0616, 109.0], [147.083099, 111.0], [149.098206, 164.0], [153.057098, 113.0], [161.099304, 153.0], [163.078094, 105.0], [171.031799, 177.0], [175.1147, 127.0], [203.109802, 193.0], [203.1465, 240.0], [205.089798, 103.0], [215.111206, 104.0], [217.0905, 113.0], [229.126999, 137.0], [247.101898, 119.0], [247.137802, 233.0], [291.129303, 195.0], [309.138611, 108.0], [335.118011, 153.0], [335.155396, 129.0], [353.128815, 198.0], [353.167206, 107.0], [379.107788, 195.0], [379.1492, 127.0], [397.112488, 245.0], [397.157013, 193.0], [423.099487, 242.0], [440.136597, 129.0], [441.100189, 999.0], [441.151306, 551.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 900.583 Da; putative annotation: N/A; putative formula: C42H80N10O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1093.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352395", "EXTRACTSCAN": "30856", "SCANS": "30856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8500090000-09139cfc543ac4fedbea"}, "peaks": [[71.012398, 140.0], [72.9916, 53.0], [73.028, 25.0], [73.283897, 19.0], [75.007202, 204.0], [79.8209, 19.0], [82.952499, 53.0], [85.028099, 149.0], [87.007301, 89.0], [89.022903, 83.0], [89.771797, 19.0], [93.322197, 20.0], [96.3069, 22.0], [99.007401, 69.0], [101.023102, 31.0], [102.131401, 19.0], [103.001999, 27.0], [113.023003, 252.0], [131.033493, 93.0], [175.0224, 34.0], [178.176895, 23.0], [185.729294, 22.0], [193.034698, 144.0], [198.922104, 28.0], [273.194489, 22.0], [291.02771, 22.0], [347.32901, 26.0], [482.113892, 25.0], [483.858887, 25.0], [505.927795, 27.0], [513.270325, 999.0], [550.9245, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 108.9862 Da; putative annotation: N/A; putative formula: H4N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:7502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352396", "EXTRACTSCAN": "30857", "SCANS": "30857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0690000000-044f5467a01bf63ed072"}, "peaks": [[108.0215, 67.0], [119.050003, 12.0], [120.0215, 19.0], [123.008598, 13.0], [124.016296, 116.0], [131.013596, 14.0], [135.044907, 14.0], [136.016296, 12.0], [139.003494, 40.0], [140.011398, 32.0], [147.008499, 49.0], [147.0448, 14.0], [148.016403, 325.0], [149.019501, 30.0], [151.003403, 108.0], [151.039795, 38.0], [152.011307, 77.0], [159.008499, 11.0], [163.003296, 11.0], [163.039703, 21.0], [169.013901, 69.0], [175.003296, 23.0], [176.0112, 343.0], [177.013794, 38.0], [178.998505, 10.0], [179.0345, 24.0], [191.034698, 48.0], [192.006195, 14.0], [193.014099, 11.0], [202.998306, 106.0], [204.001602, 20.0], [207.029694, 33.0], [220.001099, 34.0], [235.024506, 999.0], [236.027802, 154.0], [237.029297, 11.0], [246.988007, 153.0], [247.991302, 20.0], [261.003693, 13.0], [279.014191, 548.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 66.0514 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC121:scan:2003", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352397", "EXTRACTSCAN": "30858", "SCANS": "30858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gba-7901300000-a9a3a9c947f9bb3f46de"}, "peaks": [[52.654202, 80.0], [68.994698, 131.0], [85.259697, 94.0], [91.907303, 103.0], [92.4235, 98.0], [99.9245, 999.0], [100.932198, 153.0], [112.984299, 124.0], [115.919296, 535.0], [116.9272, 676.0], [137.940994, 107.0], [154.957108, 118.0], [204.797302, 131.0], [320.328613, 102.0], [337.114807, 132.0], [399.241608, 124.0], [403.157806, 751.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 564.3525 Da; putative annotation: N/A; putative formula: C29H48N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "725.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-SA3-CC:scan:9159", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352398", "EXTRACTSCAN": "30859", "SCANS": "30859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8693100000-1869fe4b22f84bee27e8"}, "peaks": [[53.948799, 17.0], [59.012299, 151.0], [71.012299, 236.0], [72.991501, 36.0], [78.957497, 21.0], [82.4394, 22.0], [83.012398, 28.0], [84.331001, 19.0], [84.718201, 19.0], [85.027802, 51.0], [87.007301, 53.0], [89.022797, 258.0], [92.106499, 67.0], [92.112602, 35.0], [95.2099, 21.0], [97.027901, 39.0], [101.023003, 248.0], [113.023003, 131.0], [119.033997, 110.0], [125.023102, 88.0], [131.033997, 29.0], [143.033798, 50.0], [145.652496, 20.0], [161.045105, 40.0], [163.533401, 25.0], [177.989502, 21.0], [179.055206, 28.0], [191.231293, 20.0], [191.464996, 21.0], [214.568604, 21.0], [235.080902, 113.0], [281.24881, 999.0], [319.136505, 27.0], [397.135712, 375.0], [415.147491, 188.0], [516.558105, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 178.0834 Da; putative annotation: N/A; putative formula: C4H6N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_RC2_01_8265:scan:430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352399", "EXTRACTSCAN": "30860", "SCANS": "30860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugi-1349800000-7658255b59b5b7e25e7e"}, "peaks": [[90.976501, 197.0], [179.014801, 294.0], [179.072098, 226.0], [188.775803, 92.0], [238.048996, 495.0], [293.371185, 216.0], [320.154785, 152.0], [327.124298, 116.0], [360.998108, 166.0], [383.148712, 984.0], [401.163696, 999.0], [402.167206, 98.0], [459.237091, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Chloro-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethanone (delta mass: 489.1054 Da; putative annotation: N/A; putative formula: C21H32NO2PS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "775.149000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T5.40.HWS1_neg:scan:4659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352400", "EXTRACTSCAN": "30861", "SCANS": "30861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0040000900-f85f1c28469fd388d4fc"}, "peaks": [[145.029205, 82.0], [163.039703, 26.0], [255.031296, 14.0], [256.037689, 18.0], [257.045288, 11.0], [283.024292, 16.0], [284.033112, 282.0], [285.040192, 352.0], [286.04361, 59.0], [289.070587, 16.0], [453.118896, 19.0], [575.117981, 21.0], [593.130798, 44.0], [594.134827, 11.0], [739.167297, 999.0], [740.170715, 395.0], [741.174011, 90.0], [742.174988, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 221.9078 Da; putative annotation: N/A; putative formula: H2N2O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-milk:scan:5875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352401", "EXTRACTSCAN": "30862", "SCANS": "30862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2913300000-6e2362cfa7bd80fcfd39"}, "peaks": [[71.0205, 75.0], [73.032501, 75.0], [81.030098, 64.0], [83.011803, 150.0], [89.0196, 225.0], [97.031303, 150.0], [98.385696, 64.0], [100.713402, 64.0], [101.022499, 300.0], [112.023697, 64.0], [113.019501, 150.0], [115.034897, 75.0], [119.031799, 150.0], [125.023903, 64.0], [138.984299, 64.0], [143.036194, 75.0], [149.036102, 64.0], [160.553299, 64.0], [161.041595, 668.0], [178.510803, 64.0], [179.050095, 999.0], [221.069595, 150.0], [259.015808, 75.0], [262.888794, 75.0], [263.062012, 75.0], [292.917389, 150.0], [300.048706, 75.0], [302.058014, 75.0], [322.936096, 150.0], [323.097809, 75.0], [341.095398, 225.0], [344.1651, 64.0], [364.933197, 150.0], [381.773804, 75.0], [382.955505, 150.0], [383.123291, 150.0], [394.939697, 64.0], [404.914001, 64.0], [406.884613, 64.0], [416.852692, 64.0], [425.11969, 300.0], [428.886292, 64.0], [442.979187, 64.0], [443.132996, 150.0], [453.036285, 64.0], [464.965302, 64.0], [466.991791, 64.0], [484.927399, 64.0], [496.987488, 64.0], [503.166199, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 174.177 Da; putative annotation: N/A; putative formula: C14H22O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:6044", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352402", "EXTRACTSCAN": "30863", "SCANS": "30863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9808000000-3b6fb20c8f1570d70229"}, "peaks": [[55.017399, 81.0], [57.0331, 30.0], [59.012501, 117.0], [69.033501, 20.0], [71.012497, 109.0], [71.048798, 125.0], [72.9916, 50.0], [73.028099, 262.0], [78.060204, 20.0], [78.902603, 16.0], [83.048302, 20.0], [85.027901, 135.0], [89.023102, 21.0], [91.804298, 31.0], [95.012398, 35.0], [99.006699, 19.0], [101.023003, 33.0], [111.0802, 33.0], [112.015198, 168.0], [113.023201, 106.0], [137.095993, 386.0], [142.855103, 17.0], [144.005203, 65.0], [147.117096, 111.0], [193.034302, 55.0], [209.460907, 18.0], [284.719391, 20.0], [291.198792, 21.0], [367.2117, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 318.2571 Da; putative annotation: N/A; putative formula: C21H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:3254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352403", "EXTRACTSCAN": "30864", "SCANS": "30864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9600080000-f8241843f51af65551c5"}, "peaks": [[70.117798, 28.0], [71.012398, 266.0], [72.9916, 90.0], [73.028, 41.0], [75.007301, 506.0], [78.818199, 31.0], [83.012299, 82.0], [85.028099, 196.0], [87.007103, 207.0], [89.022903, 57.0], [101.023102, 65.0], [111.007401, 243.0], [113.0233, 74.0], [115.0028, 37.0], [115.038803, 59.0], [129.018097, 219.0], [129.026306, 31.0], [130.086594, 39.0], [138.031204, 86.0], [140.034897, 40.0], [153.054703, 138.0], [155.314804, 35.0], [179.070297, 38.0], [211.532806, 34.0], [238.383896, 39.0], [287.23761, 36.0], [317.248505, 100.0], [330.92041, 36.0], [525.307922, 186.0], [543.225403, 176.0], [543.317078, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxydopamine (delta mass: 155.0583 Da; putative annotation: N/A; putative formula: C7H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352404", "EXTRACTSCAN": "30865", "SCANS": "30865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-1912000000-a62ced54c3237918bfed"}, "peaks": [[57.0336, 43.0], [59.012699, 46.0], [72.992203, 35.0], [73.028503, 38.0], [83.049103, 49.0], [85.028297, 52.0], [87.007896, 30.0], [95.048897, 40.0], [96.044296, 71.0], [99.044296, 40.0], [100.039398, 302.0], [101.023399, 30.0], [110.023598, 46.0], [110.060402, 44.0], [112.039299, 55.0], [114.055099, 56.0], [122.060097, 70.0], [123.044197, 42.0], [124.039497, 282.0], [124.075798, 29.0], [133.064606, 29.0], [136.039795, 120.0], [138.055206, 999.0], [139.039307, 36.0], [140.071106, 46.0], [142.050201, 73.0], [147.056198, 38.0], [150.054901, 61.0], [162.055603, 42.0], [164.070999, 38.0], [165.066895, 118.0], [166.050598, 104.0], [168.065094, 54.0], [173.096802, 31.0], [179.069595, 32.0], [180.066101, 72.0], [191.1073, 36.0], [204.066605, 61.0], [206.082901, 33.0], [210.076599, 49.0], [217.123398, 43.0], [249.0867, 31.0], [259.107513, 54.0], [261.118195, 46.0], [277.118805, 33.0], [279.126404, 46.0], [287.105011, 64.0], [305.114899, 217.0], [323.076691, 55.0], [323.116486, 436.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 122.0369 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352405", "EXTRACTSCAN": "30866", "SCANS": "30866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9646000000-cfaacd62f59962d8a140"}, "peaks": [[57.033501, 90.0], [59.012901, 346.0], [69.0336, 125.0], [71.012901, 173.0], [72.992104, 262.0], [73.028397, 345.0], [75.007797, 272.0], [81.033798, 138.0], [83.049301, 161.0], [85.028297, 302.0], [87.007896, 135.0], [87.044098, 137.0], [89.023201, 124.0], [95.049202, 215.0], [97.028503, 138.0], [99.044197, 255.0], [101.023598, 172.0], [111.043999, 172.0], [113.023598, 164.0], [113.059898, 88.0], [115.039497, 109.0], [117.018402, 92.0], [123.044403, 147.0], [125.023499, 117.0], [125.059998, 164.0], [127.039299, 94.0], [129.055405, 73.0], [131.034103, 211.0], [137.059998, 114.0], [139.039703, 80.0], [141.055603, 129.0], [149.059692, 65.0], [151.076096, 89.0], [153.054703, 73.0], [165.091599, 74.0], [177.0914, 67.0], [202.123993, 112.0], [217.098007, 180.0], [221.384003, 185.0], [246.113205, 248.0], [289.119904, 338.0], [289.153503, 71.0], [290.104004, 284.0], [297.099915, 68.0], [297.134613, 83.0], [301.124298, 68.0], [315.105896, 180.0], [315.145691, 125.0], [333.113586, 999.0], [333.155487, 874.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 416.2055 Da; putative annotation: N/A; putative formula: C21H36O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.267000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_6RF4574_NEG:scan:628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352406", "EXTRACTSCAN": "30867", "SCANS": "30867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-5450090000-dbf8e2cade030f4e5520"}, "peaks": [[56.217602, 14.0], [59.012501, 151.0], [59.885799, 15.0], [68.495201, 26.0], [68.498703, 25.0], [71.012497, 110.0], [83.012299, 15.0], [89.023102, 223.0], [101.023201, 117.0], [103.038902, 39.0], [106.0084, 15.0], [113.0233, 31.0], [119.033798, 50.0], [120.204498, 13.0], [127.039001, 19.0], [145.049103, 41.0], [150.312698, 14.0], [152.083099, 25.0], [163.060104, 81.0], [167.580704, 14.0], [205.052002, 26.0], [205.071198, 536.0], [225.149307, 25.0], [247.081604, 48.0], [369.190796, 49.0], [425.349487, 16.0], [533.260376, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 82.0781 Da; putative annotation: N/A; putative formula: C6H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_C3:scan:144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352407", "EXTRACTSCAN": "30868", "SCANS": "30868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ir-5920000000-6cc8698999a56555b36c"}, "peaks": [[55.25, 100.0], [57.033901, 286.0], [59.0131, 620.0], [71.013603, 136.0], [72.9925, 149.0], [75.0084, 291.0], [81.0709, 138.0], [85.029099, 150.0], [85.056396, 115.0], [87.044601, 219.0], [97.029198, 153.0], [101.060799, 139.0], [107.325302, 147.0], [112.562798, 127.0], [115.0401, 229.0], [125.060799, 270.0], [125.097298, 482.0], [141.092194, 212.0], [159.345398, 139.0], [169.123795, 219.0], [171.103302, 770.0], [173.081802, 410.0], [187.098297, 220.0], [187.134201, 304.0], [231.087296, 219.0], [231.123901, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 64.068 Da; putative annotation: N/A; putative formula: C6H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C11:scan:124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352408", "EXTRACTSCAN": "30869", "SCANS": "30869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8950000000-a769bca515b960454735"}, "peaks": [[50.095798, 84.0], [57.034, 96.0], [59.013199, 368.0], [60.514198, 92.0], [71.013298, 173.0], [72.992302, 129.0], [75.008102, 121.0], [75.397202, 108.0], [80.190804, 90.0], [80.980103, 117.0], [81.070503, 100.0], [83.049797, 264.0], [85.029198, 194.0], [87.044601, 115.0], [97.028999, 128.0], [97.065804, 151.0], [115.040001, 175.0], [123.044998, 151.0], [123.860802, 103.0], [125.060898, 210.0], [125.519402, 109.0], [129.055298, 113.0], [131.748199, 101.0], [139.076599, 123.0], [140.019699, 114.0], [148.576294, 105.0], [148.973007, 128.0], [151.1129, 252.0], [153.093201, 122.0], [158.940399, 132.0], [169.050797, 108.0], [173.081207, 118.0], [177.091797, 136.0], [195.103897, 270.0], [213.114105, 342.0], [218.0495, 101.0], [225.860703, 133.0], [239.019302, 114.0], [257.102692, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 677.1491 Da; putative annotation: N/A; putative formula: C32H27N3O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:662_SPC-WM_n:scan:6962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352409", "EXTRACTSCAN": "30870", "SCANS": "30870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6901000000-208410a579e8f135b7a8"}, "peaks": [[83.013, 47.0], [85.028702, 80.0], [87.007797, 50.0], [89.017799, 71.0], [89.023697, 999.0], [92.240601, 37.0], [95.013199, 47.0], [101.023598, 761.0], [113.023697, 403.0], [119.034203, 168.0], [131.034393, 89.0], [143.033798, 96.0], [161.045197, 147.0], [166.602905, 42.0], [193.478897, 45.0], [305.02301, 75.0], [305.060089, 94.0], [367.359985, 74.0], [392.394104, 48.0], [469.406799, 48.0], [648.628723, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 1074.6842 Da; putative annotation: N/A; putative formula: C57H90N10O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1249.710000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:16_3_spec_M_SAMPLE_WT_YMS_7_B4_Neg:scan:2979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352410", "EXTRACTSCAN": "30871", "SCANS": "30871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-4908030000-2abde6cddffd9e078b51"}, "peaks": [[71.012398, 79.0], [71.048698, 68.0], [75.007301, 50.0], [83.575897, 28.0], [85.027901, 257.0], [95.012497, 87.0], [99.007599, 74.0], [102.5625, 32.0], [103.001999, 45.0], [109.064003, 37.0], [113.022903, 507.0], [117.018097, 45.0], [121.210999, 29.0], [137.095993, 61.0], [149.095901, 184.0], [163.111801, 41.0], [175.023804, 179.0], [192.077698, 81.0], [193.727203, 30.0], [301.216187, 218.0], [345.207092, 999.0], [521.239075, 476.0], [1177.21875, 40.0], [1217.309937, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 85.998 Da; putative annotation: N/A; putative formula: C3H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352411", "EXTRACTSCAN": "30872", "SCANS": "30872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0912000000-41be67d0f69aae00eac3"}, "peaks": [[71.013199, 19.0], [101.023598, 18.0], [101.834, 14.0], [113.832497, 18.0], [121.029297, 29.0], [134.036301, 125.0], [135.0439, 110.0], [146.036194, 158.0], [147.043503, 16.0], [149.059692, 543.0], [150.064301, 17.0], [161.044205, 45.0], [161.059799, 202.0], [164.046799, 133.0], [165.054596, 465.0], [166.062103, 169.0], [166.7117, 15.0], [167.070206, 824.0], [168.074402, 38.0], [173.538193, 173.0], [173.556396, 20.0], [176.408295, 16.0], [177.055405, 24.0], [179.070206, 999.0], [179.087204, 15.0], [179.097305, 18.0], [180.073898, 45.0], [184.090393, 19.0], [189.091705, 21.0], [190.099304, 20.0], [193.086395, 36.0], [193.647797, 15.0], [193.697906, 15.0], [205.102295, 24.0], [205.122299, 494.0], [221.080704, 155.0], [234.050705, 26.0], [239.091095, 26.0], [247.057602, 17.0], [291.062195, 41.0], [315.122314, 121.0], [322.081207, 70.0], [327.121887, 108.0], [337.104309, 340.0], [338.109985, 34.0], [345.133514, 69.0], [363.143585, 236.0], [364.148499, 34.0], [385.185211, 21.0], [431.132812, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 161.1056 Da; putative annotation: N/A; putative formula: C7H15NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "310.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF70_NEG:scan:1686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352412", "EXTRACTSCAN": "30873", "SCANS": "30873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7900000000-fa09056370222abf8a93"}, "peaks": [[51.914902, 45.0], [53.5429, 33.0], [59.699699, 33.0], [64.130997, 36.0], [64.557999, 42.0], [67.409599, 37.0], [71.013298, 283.0], [74.023903, 55.0], [80.167297, 34.0], [83.733002, 33.0], [85.028702, 85.0], [89.023903, 378.0], [89.8507, 36.0], [95.013199, 45.0], [101.023598, 70.0], [113.023499, 147.0], [119.859299, 35.0], [130.086594, 999.0], [131.033997, 54.0], [179.054596, 66.0], [205.663101, 39.0], [250.098206, 33.0], [267.935303, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-6-ol (delta mass: 29.0134 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:21:scan:3262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352413", "EXTRACTSCAN": "30874", "SCANS": "30874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-0900000000-ab879665ae0671cd67a5"}, "peaks": [[76.832001, 11.0], [78.955101, 50.0], [83.050598, 11.0], [85.505501, 11.0], [86.1688, 13.0], [87.009598, 21.0], [99.926903, 104.0], [104.997002, 13.0], [111.046303, 36.0], [111.083, 61.0], [112.9869, 23.0], [115.056396, 101.0], [115.921997, 126.0], [116.929497, 91.0], [117.072403, 16.0], [129.056, 20.0], [129.071396, 12.0], [129.092697, 27.0], [130.042694, 125.0], [131.209106, 12.0], [132.499207, 13.0], [132.991592, 15.0], [143.050003, 685.0], [144.045395, 74.0], [144.054901, 18.0], [145.048798, 509.0], [145.065903, 999.0], [146.069595, 27.0], [154.947006, 23.0], [155.050095, 14.0], [173.042297, 481.0], [173.059204, 488.0], [173.081406, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 305.1261 Da; putative annotation: N/A; putative formula: C16H19NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "468.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-N-Mid-T2-2-E127_IR002__293:scan:2181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352414", "EXTRACTSCAN": "30875", "SCANS": "30875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9300000000-aa39fe923e565faf72d7"}, "peaks": [[58.0042, 59.0], [58.214199, 55.0], [58.255798, 56.0], [59.0121, 999.0], [63.5452, 52.0], [63.677399, 50.0], [64.761101, 61.0], [66.468002, 57.0], [71.012199, 549.0], [73.027702, 70.0], [73.473801, 79.0], [85.027802, 166.0], [87.007103, 141.0], [89.022697, 483.0], [90.812202, 62.0], [101.022797, 483.0], [101.475197, 78.0], [103.039299, 88.0], [113.022499, 97.0], [114.338699, 67.0], [120.187599, 63.0], [129.572296, 74.0], [143.033401, 106.0], [322.129089, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 658.689 Da; putative annotation: N/A; putative formula: C42H86N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "837.745000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:738_SFG-WM_n:scan:6783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352415", "EXTRACTSCAN": "30876", "SCANS": "30876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-5f25b4c9bf88d2950230"}, "peaks": [[83.013, 47.0], [85.028702, 92.0], [87.007896, 58.0], [89.016998, 21.0], [89.023499, 999.0], [90.026802, 51.0], [95.012901, 69.0], [97.028702, 11.0], [101.023499, 875.0], [101.034599, 13.0], [102.026802, 73.0], [113.010101, 14.0], [113.023598, 407.0], [114.0271, 42.0], [119.033997, 209.0], [120.037697, 17.0], [125.023903, 15.0], [131.034698, 32.0], [137.601105, 11.0], [143.033905, 72.0], [149.044296, 28.0], [161.044601, 59.0], [162.049698, 12.0], [179.055695, 16.0], [185.807495, 11.0], [237.222198, 24.0], [250.962204, 10.0], [263.23941, 29.0], [283.791107, 11.0], [305.044586, 48.0], [376.366913, 16.0], [392.391602, 12.0], [393.377899, 44.0], [394.377106, 55.0], [418.408295, 49.0], [419.408203, 67.0], [434.399689, 15.0], [435.403107, 14.0], [535.2005, 12.0], [645.633789, 16.0], [657.619385, 10.0], [674.645386, 19.0], [675.649597, 83.0], [712.002502, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 324.2306 Da; putative annotation: N/A; putative formula: C20H36O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352416", "EXTRACTSCAN": "30877", "SCANS": "30877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9601070000-19be292b2af3dcd52643"}, "peaks": [[70.172699, 23.0], [70.716301, 21.0], [71.012299, 195.0], [72.991699, 31.0], [75.003197, 34.0], [75.007202, 503.0], [81.875702, 24.0], [83.012398, 52.0], [84.020203, 87.0], [85.027901, 146.0], [87.007301, 174.0], [87.043602, 66.0], [89.023003, 32.0], [89.332901, 23.0], [101.022903, 31.0], [111.000298, 43.0], [111.007202, 257.0], [113.023102, 65.0], [113.095497, 119.0], [129.017899, 226.0], [141.090805, 228.0], [163.112, 34.0], [177.799103, 29.0], [209.116196, 34.0], [235.169205, 47.0], [293.211212, 64.0], [300.028687, 25.0], [323.2229, 153.0], [337.248901, 24.0], [531.281128, 210.0], [549.292114, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2L_IE2_LPool_Neg:scan:2024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352417", "EXTRACTSCAN": "30878", "SCANS": "30878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0940000000-3860cfeca9752b983f34"}, "peaks": [[50.887798, 20.0], [51.577202, 19.0], [54.582901, 24.0], [58.460201, 24.0], [59.013599, 49.0], [79.957199, 78.0], [80.964897, 35.0], [94.066101, 122.0], [99.073196, 25.0], [108.0457, 133.0], [122.061203, 130.0], [124.115402, 26.0], [134.060898, 269.0], [134.069702, 41.0], [135.068604, 36.0], [136.039902, 41.0], [136.076797, 77.0], [147.305603, 26.0], [148.076904, 59.0], [150.056503, 35.0], [150.092499, 246.0], [158.061005, 65.0], [160.076904, 64.0], [164.071304, 56.0], [176.071793, 45.0], [176.1082, 36.0], [178.0354, 51.0], [178.049393, 273.0], [178.086899, 999.0], [178.123398, 835.0], [188.634598, 30.0], [204.030106, 192.0], [204.067398, 54.0], [204.103699, 99.0], [222.023102, 288.0], [222.042007, 209.0], [222.076996, 346.0], [222.112793, 613.0], [222.149994, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 154.0995 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352418", "EXTRACTSCAN": "30879", "SCANS": "30879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9815000000-62537dac5ffb208943a8"}, "peaks": [[57.0336, 148.0], [59.012798, 328.0], [69.033798, 95.0], [71.012901, 174.0], [72.992104, 336.0], [73.028503, 239.0], [75.007599, 208.0], [83.049202, 113.0], [85.028397, 188.0], [87.007698, 264.0], [87.044197, 123.0], [89.023201, 82.0], [95.049103, 127.0], [97.028397, 173.0], [97.064903, 70.0], [99.044296, 154.0], [101.023399, 182.0], [109.028503, 79.0], [109.065201, 83.0], [111.043999, 150.0], [113.023201, 225.0], [113.059998, 110.0], [115.039101, 128.0], [121.064796, 92.0], [123.0439, 94.0], [123.080597, 68.0], [125.059898, 163.0], [129.054596, 83.0], [135.044205, 68.0], [135.081406, 73.0], [137.059799, 117.0], [139.075394, 75.0], [141.054596, 66.0], [149.096497, 105.0], [151.075607, 81.0], [153.054901, 63.0], [153.092194, 65.0], [163.112305, 67.0], [165.054993, 61.0], [167.070099, 90.0], [169.086807, 61.0], [181.086105, 84.0], [211.097, 67.0], [225.731705, 74.0], [295.118286, 81.0], [299.111206, 99.0], [313.09201, 113.0], [313.129486, 125.0], [331.102295, 542.0], [331.139709, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 778.483 Da; putative annotation: N/A; putative formula: C52H58N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1119.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8421:scan:405", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352419", "EXTRACTSCAN": "30880", "SCANS": "30880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9722000201-2065d08e27d75278c2cf"}, "peaks": [[83.016403, 42.0], [86.004402, 62.0], [87.042503, 84.0], [89.028198, 124.0], [101.022697, 376.0], [103.043098, 84.0], [112.014603, 142.0], [113.022499, 254.0], [119.033302, 174.0], [125.021103, 52.0], [131.031403, 90.0], [143.0345, 70.0], [150.041397, 31.0], [163.053696, 93.0], [179.056503, 124.0], [203.049393, 57.0], [217.036102, 110.0], [221.064697, 227.0], [233.065903, 50.0], [251.117004, 71.0], [303.003296, 89.0], [315.224396, 37.0], [323.088715, 126.0], [325.096588, 28.0], [328.931702, 66.0], [357.105286, 66.0], [376.996887, 38.0], [417.271515, 40.0], [434.901093, 32.0], [453.029999, 56.0], [471.329407, 31.0], [520.938171, 47.0], [588.795288, 46.0], [603.404907, 46.0], [615.101196, 66.0], [618.991821, 48.0], [691.983398, 24.0], [746.412109, 55.0], [749.436279, 187.0], [750.445618, 42.0], [779.481384, 135.0], [927.484375, 116.0], [928.500488, 54.0], [941.504272, 206.0], [1004.541687, 46.0], [1018.915527, 21.0], [1073.550171, 999.0], [1074.545654, 453.0], [1075.579468, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GULONIC ACID GAMA-LACTONE (delta mass: 222.0893 Da; putative annotation: N/A; putative formula: C12H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:917", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352420", "EXTRACTSCAN": "30881", "SCANS": "30881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6983000000-1a509cf979ac89f3dc2b"}, "peaks": [[59.0126, 335.0], [61.987, 26.0], [71.012703, 311.0], [72.991898, 34.0], [73.028099, 69.0], [75.007301, 57.0], [83.012604, 31.0], [85.028297, 162.0], [87.007698, 48.0], [89.0233, 328.0], [99.007599, 157.0], [99.044098, 53.0], [101.023201, 258.0], [103.050201, 240.0], [113.0233, 154.0], [119.0336, 79.0], [125.023102, 91.0], [128.0336, 28.0], [129.018204, 140.0], [130.086395, 229.0], [131.034607, 50.0], [149.044403, 70.0], [153.018097, 29.0], [157.061203, 32.0], [159.028107, 59.0], [161.044403, 61.0], [167.034393, 93.0], [169.097595, 27.0], [177.039398, 186.0], [187.107895, 71.0], [191.050201, 63.0], [193.049698, 66.0], [195.049896, 86.0], [197.117706, 169.0], [241.107697, 25.0], [243.075897, 28.0], [252.042892, 999.0], [253.048492, 662.0], [254.053604, 190.0], [256.203186, 106.0], [269.084106, 25.0], [281.091614, 52.0], [299.102692, 99.0], [313.224213, 167.0], [325.224915, 31.0], [357.214508, 164.0], [369.212097, 55.0], [387.2258, 285.0], [388.227203, 65.0], [415.103912, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 594.0617 Da; putative annotation: N/A; putative formula: C24H22N2O12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:925_SFG-GM_n:scan:5169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352421", "EXTRACTSCAN": "30882", "SCANS": "30882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5910000000-7daa0db18e872b4d2dda"}, "peaks": [[82.429802, 23.0], [83.012802, 42.0], [85.028503, 52.0], [87.007797, 52.0], [88.931396, 27.0], [89.023499, 999.0], [89.028297, 18.0], [89.029999, 34.0], [95.012901, 47.0], [101.023499, 865.0], [102.026703, 34.0], [103.844902, 26.0], [113.023499, 412.0], [119.033997, 285.0], [125.894897, 24.0], [131.034302, 52.0], [136.305298, 22.0], [143.034302, 80.0], [149.044403, 27.0], [161.044998, 63.0], [179.054901, 59.0], [280.235291, 44.0], [282.251007, 46.0], [283.262787, 103.0], [284.268585, 29.0], [305.036194, 140.0], [308.296387, 37.0], [360.929596, 29.0], [486.399292, 28.0], [564.539001, 145.0], [565.531372, 70.0], [653.4729, 28.0], [714.910706, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 306.1473 Da; putative annotation: N/A; putative formula: C10H22N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352422", "EXTRACTSCAN": "30883", "SCANS": "30883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9810000000-b958f5fb7bd0ba158a5c"}, "peaks": [[57.0336, 217.0], [59.012901, 383.0], [71.0131, 179.0], [72.992302, 371.0], [73.028503, 999.0], [75.008003, 443.0], [83.013, 132.0], [83.049202, 165.0], [85.028603, 234.0], [87.007797, 372.0], [87.043999, 180.0], [95.0495, 252.0], [97.028603, 391.0], [99.008102, 265.0], [99.044296, 251.0], [101.023499, 250.0], [107.049896, 183.0], [109.028801, 222.0], [111.008202, 199.0], [111.044502, 144.0], [113.023804, 213.0], [113.059998, 180.0], [115.039299, 235.0], [116.927299, 125.0], [121.064499, 136.0], [123.044502, 252.0], [125.060402, 146.0], [127.039703, 163.0], [135.0448, 135.0], [135.080505, 141.0], [137.059799, 183.0], [139.039795, 260.0], [149.060593, 130.0], [151.039597, 196.0], [151.075897, 170.0], [153.055298, 197.0], [161.059998, 145.0], [163.075806, 226.0], [165.055099, 138.0], [167.033707, 199.0], [179.070206, 147.0], [201.792297, 124.0], [219.067398, 139.0], [225.884598, 211.0], [231.103897, 126.0], [245.082306, 153.0], [261.111908, 144.0], [305.101807, 131.0], [305.139893, 155.0], [499.219513, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-Carboline-1-propionic acid (delta mass: 601.574 Da; putative annotation: N/A; putative formula: C36H71N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "840.657000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_21:scan:10179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352423", "EXTRACTSCAN": "30884", "SCANS": "30884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0000000900-c926b28389672d959be8"}, "peaks": [[239.072906, 107.0], [275.962097, 107.0], [438.815002, 107.0], [794.592773, 440.0], [794.646484, 730.0], [794.651001, 612.0], [794.659973, 387.0], [794.659973, 730.0], [796.654602, 999.0], [797.497986, 462.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 242.095 Da; putative annotation: N/A; putative formula: C8H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_G2:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352424", "EXTRACTSCAN": "30885", "SCANS": "30885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l1r-9610230000-f9ca895252e506b7bf4f"}, "peaks": [[59.013302, 742.0], [71.013397, 691.0], [73.028999, 161.0], [75.238998, 146.0], [83.013496, 184.0], [89.0242, 614.0], [98.6035, 158.0], [99.0084, 165.0], [101.024498, 541.0], [107.220596, 135.0], [113.024597, 362.0], [119.035301, 143.0], [138.032501, 222.0], [153.056, 507.0], [178.510696, 162.0], [180.304504, 151.0], [200.547302, 137.0], [233.081604, 205.0], [241.094604, 147.0], [349.573395, 170.0], [419.171509, 634.0], [447.085693, 162.0], [581.226318, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 178.0488 Da; putative annotation: N/A; putative formula: C7H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352425", "EXTRACTSCAN": "30886", "SCANS": "30886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-5900000000-33d9774912e6414d4c19"}, "peaks": [[56.449902, 80.0], [58.290798, 65.0], [59.012402, 137.0], [60.605801, 81.0], [66.899597, 90.0], [69.6576, 78.0], [71.012497, 393.0], [74.670898, 85.0], [85.028198, 102.0], [89.023003, 847.0], [101.023201, 379.0], [112.734001, 82.0], [113.023201, 999.0], [119.033798, 201.0], [131.033997, 204.0], [143.1866, 79.0], [158.978104, 124.0], [161.044495, 161.0], [174.955795, 900.0], [179.055099, 158.0], [181.430298, 85.0], [221.067993, 140.0], [293.238312, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 236.9982 Da; putative annotation: N/A; putative formula: C6H12N3O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "430.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S68_neg_2:scan:733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352426", "EXTRACTSCAN": "30887", "SCANS": "30887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6692000000-e8ed8ff81470c17d1810"}, "peaks": [[53.997799, 50.0], [59.012798, 223.0], [65.767197, 58.0], [66.008797, 61.0], [68.994698, 58.0], [71.012703, 196.0], [72.992104, 394.0], [75.007698, 195.0], [85.028503, 86.0], [87.007599, 62.0], [89.023804, 65.0], [93.795601, 60.0], [94.988297, 56.0], [95.216003, 59.0], [103.002502, 125.0], [108.449303, 58.0], [113.023499, 203.0], [113.772301, 57.0], [133.014206, 71.0], [147.217102, 52.0], [156.000504, 57.0], [161.071304, 106.0], [163.006393, 105.0], [172.344696, 67.0], [176.002594, 98.0], [181.016495, 230.0], [183.971603, 132.0], [191.012604, 241.0], [203.011795, 200.0], [203.030502, 67.0], [218.023804, 999.0], [220.9534, 96.0], [220.9758, 162.0], [225.994507, 165.0], [248.050705, 93.0], [251.984894, 251.0], [252.7957, 62.0], [254.000397, 195.0], [260.033813, 69.0], [317.071106, 477.0], [344.082092, 157.0], [430.032104, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 64.0231 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352427", "EXTRACTSCAN": "30888", "SCANS": "30888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9601200000-d364b033cca2796a47f1"}, "peaks": [[57.033501, 405.0], [59.012798, 629.0], [69.0336, 271.0], [71.012703, 386.0], [72.992104, 604.0], [73.028603, 750.0], [75.007698, 415.0], [80.964104, 197.0], [81.033997, 153.0], [83.012901, 243.0], [83.049103, 243.0], [85.028397, 492.0], [87.007797, 378.0], [87.044197, 262.0], [89.0233, 163.0], [95.049301, 178.0], [97.028503, 365.0], [98.023804, 184.0], [99.007698, 389.0], [99.044098, 261.0], [101.023499, 454.0], [109.028503, 224.0], [111.044296, 268.0], [113.023399, 255.0], [115.039299, 271.0], [123.044403, 292.0], [124.039597, 150.0], [125.023804, 240.0], [127.039597, 367.0], [137.022598, 154.0], [137.059097, 180.0], [138.054901, 217.0], [139.038803, 179.0], [141.055099, 165.0], [152.071198, 201.0], [153.054703, 243.0], [157.050003, 172.0], [163.075104, 172.0], [165.091507, 235.0], [174.055099, 140.0], [179.071701, 170.0], [209.0811, 140.0], [222.285202, 158.0], [225.719696, 240.0], [359.168213, 249.0], [361.139587, 213.0], [369.159088, 317.0], [371.700714, 165.0], [405.121185, 999.0], [405.176605, 612.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 128.2119 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_097:scan:3305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352428", "EXTRACTSCAN": "30889", "SCANS": "30889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9600000000-159ef7bbe2ff2df59031"}, "peaks": [[54.202801, 114.0], [57.033501, 620.0], [59.0126, 999.0], [71.013, 236.0], [71.0485, 232.0], [72.991898, 427.0], [73.028297, 526.0], [83.049301, 309.0], [85.028801, 192.0], [87.007202, 455.0], [87.044601, 250.0], [95.0485, 141.0], [96.958397, 718.0], [97.027298, 160.0], [97.063599, 187.0], [99.0438, 273.0], [100.932198, 225.0], [101.022697, 164.0], [109.065903, 139.0], [110.373001, 142.0], [111.042999, 304.0], [111.080101, 236.0], [113.022598, 212.0], [113.0588, 157.0], [116.927299, 331.0], [121.064796, 152.0], [123.079903, 286.0], [125.059502, 244.0], [126.903503, 538.0], [127.203102, 153.0], [137.060303, 163.0], [137.095306, 156.0], [139.074493, 327.0], [151.072601, 147.0], [208.440201, 168.0], [347.185486, 150.0], [406.691406, 150.0], [435.20639, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Asn (delta mass: 70.0519 Da; putative annotation: N/A; putative formula: C3H6N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_03:scan:4600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352429", "EXTRACTSCAN": "30890", "SCANS": "30890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1911000000-dbfc9b1da2d819e80518"}, "peaks": [[61.0112, 42.0], [63.478901, 38.0], [70.028503, 59.0], [80.154099, 40.0], [87.054901, 90.0], [95.023399, 44.0], [96.007698, 281.0], [99.054199, 46.0], [100.612701, 36.0], [113.034103, 999.0], [114.018097, 593.0], [117.528702, 38.0], [131.044601, 859.0], [173.716202, 40.0], [184.071304, 479.0], [192.9505, 42.0], [200.253494, 79.0], [201.098297, 335.0], [223.206894, 43.0], [298.11261, 56.0], [299.10141, 39.0], [304.218292, 42.0], [316.125, 635.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 230.0958 Da; putative annotation: N/A; putative formula: C15H10N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_14:scan:2973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352430", "EXTRACTSCAN": "30891", "SCANS": "30891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gi-9710000000-f3c85acf1dadc982511f"}, "peaks": [[57.0336, 131.0], [59.012798, 222.0], [71.012802, 191.0], [72.992203, 225.0], [73.028397, 837.0], [75.007698, 226.0], [78.958, 278.0], [79.956398, 616.0], [80.964104, 999.0], [81.033302, 120.0], [85.028397, 174.0], [87.007698, 220.0], [87.044098, 182.0], [95.049301, 161.0], [97.028297, 198.0], [97.999802, 107.0], [99.007896, 262.0], [99.044098, 173.0], [101.023102, 228.0], [107.048897, 147.0], [109.028297, 108.0], [111.007797, 196.0], [111.043999, 249.0], [113.023499, 211.0], [113.059601, 123.0], [115.919601, 105.0], [116.927498, 237.0], [121.065102, 125.0], [123.044296, 187.0], [125.023598, 235.0], [125.059601, 145.0], [127.039299, 113.0], [137.059692, 180.0], [139.039093, 221.0], [139.075607, 150.0], [149.059998, 142.0], [151.039505, 161.0], [153.054901, 173.0], [157.049805, 104.0], [160.841202, 218.0], [162.838303, 144.0], [165.054794, 186.0], [167.071106, 159.0], [179.070694, 124.0], [193.050201, 104.0], [219.268707, 257.0], [219.294601, 211.0], [235.098694, 123.0], [247.098404, 109.0], [571.175476, 468.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 344.1265 Da; putative annotation: N/A; putative formula: C11H26N2O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_6:scan:3005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352431", "EXTRACTSCAN": "30892", "SCANS": "30892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0110-9700000000-43bb74bea6d00797cce9"}, "peaks": [[55.017899, 180.0], [57.0336, 198.0], [59.012901, 286.0], [71.012901, 132.0], [72.992203, 146.0], [73.028397, 999.0], [75.007698, 246.0], [79.956398, 593.0], [80.964104, 848.0], [81.0336, 175.0], [85.028503, 180.0], [87.007797, 228.0], [87.043999, 224.0], [95.049202, 174.0], [97.028397, 169.0], [99.007698, 243.0], [99.044403, 155.0], [101.023499, 190.0], [107.049202, 150.0], [109.028503, 174.0], [109.064903, 150.0], [111.007896, 192.0], [111.044296, 140.0], [113.0233, 206.0], [113.059799, 161.0], [115.0392, 133.0], [115.919601, 147.0], [116.927803, 241.0], [121.064796, 212.0], [123.044197, 160.0], [125.023598, 195.0], [135.080704, 121.0], [137.060196, 127.0], [139.039398, 155.0], [149.060104, 133.0], [151.075806, 145.0], [153.055099, 137.0], [159.0811, 127.0], [161.060196, 128.0], [163.076004, 145.0], [165.055801, 122.0], [175.075394, 151.0], [187.076096, 117.0], [218.694305, 445.0], [269.118591, 126.0], [341.176514, 129.0], [343.117798, 121.0], [461.183594, 178.0], [493.20929, 160.0], [537.177124, 551.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 52.001 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_H4:scan:706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352432", "EXTRACTSCAN": "30893", "SCANS": "30893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-3790000000-ea9b3f9b505549411807"}, "peaks": [[50.2341, 49.0], [50.991402, 55.0], [59.0131, 228.0], [71.013199, 107.0], [74.360397, 61.0], [85.028999, 76.0], [89.024101, 98.0], [97.028702, 69.0], [101.024597, 93.0], [113.024696, 105.0], [119.074402, 57.0], [149.024399, 81.0], [153.056305, 158.0], [182.023193, 126.0], [189.399704, 59.0], [191.034897, 227.0], [196.037201, 145.0], [197.045303, 639.0], [209.046402, 62.0], [211.061295, 255.0], [224.033295, 160.0], [239.033905, 120.0], [239.056396, 999.0], [269.069092, 99.0], [299.077789, 224.0], [310.587402, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine diphosphate (delta mass: 96.0177 Da; putative annotation: N/A; putative formula: CN6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "522.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:3743", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352433", "EXTRACTSCAN": "30894", "SCANS": "30894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-005a-8942100000-42df667a3352a12195cb"}, "peaks": [[60.2467, 15.0], [64.950996, 19.0], [72.900101, 16.0], [78.957497, 999.0], [89.022499, 33.0], [96.967903, 434.0], [113.901802, 15.0], [134.045395, 983.0], [151.024399, 21.0], [158.923203, 91.0], [160.339905, 16.0], [164.069397, 18.0], [174.978302, 230.0], [192.989105, 143.0], [194.935196, 20.0], [210.097702, 15.0], [210.999603, 526.0], [211.0224, 28.0], [214.011902, 32.0], [219.951996, 14.0], [272.955505, 86.0], [328.043213, 174.0], [332.899597, 17.0], [335.038086, 19.0], [346.054199, 232.0], [357.65799, 17.0], [408.008698, 91.0], [424.063385, 57.0], [426.019714, 45.0], [442.073486, 36.0], [522.04071, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 112.0161 Da; putative annotation: N/A; putative formula: C5H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E42_NEG:scan:1794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352434", "EXTRACTSCAN": "30895", "SCANS": "30895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-8960000000-f669921b1579dab49e3d"}, "peaks": [[57.033401, 96.0], [59.0126, 375.0], [69.033203, 106.0], [70.641701, 146.0], [70.6455, 152.0], [71.012497, 159.0], [73.028198, 163.0], [74.989502, 87.0], [77.917702, 71.0], [81.033302, 194.0], [83.049103, 212.0], [84.947098, 73.0], [85.028198, 121.0], [87.0075, 79.0], [95.049103, 94.0], [97.028297, 121.0], [97.064697, 124.0], [99.007698, 87.0], [99.0439, 101.0], [101.022903, 91.0], [107.049202, 105.0], [109.028099, 163.0], [109.0644, 166.0], [111.007301, 155.0], [111.080399, 122.0], [113.059097, 102.0], [117.017601, 171.0], [125.022797, 98.0], [125.059402, 123.0], [127.075203, 131.0], [133.345306, 70.0], [136.990799, 80.0], [139.039093, 124.0], [153.054703, 216.0], [155.069901, 117.0], [157.013702, 92.0], [167.435303, 70.0], [169.048904, 104.0], [171.028702, 163.0], [173.081406, 98.0], [199.060303, 125.0], [201.039505, 295.0], [201.073593, 78.0], [203.053894, 90.0], [233.751205, 76.0], [245.065903, 83.0], [259.045502, 86.0], [283.743195, 74.0], [291.077606, 124.0], [291.109406, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 636.1853 Da; putative annotation: N/A; putative formula: C44H29O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G3_RG3_01_8291:scan:252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352435", "EXTRACTSCAN": "30896", "SCANS": "30896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0900000000-20595c1848cc705c8792"}, "peaks": [[119.046402, 45.0], [146.037003, 68.0], [146.386703, 75.0], [146.627304, 45.0], [146.726196, 38.0], [147.043198, 999.0], [147.255707, 74.0], [165.065994, 184.0], [171.044998, 95.0], [191.0327, 185.0], [233.046097, 40.0], [238.476105, 26.0], [238.807907, 33.0], [239.246094, 38.0], [413.101105, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Arabinose - 30.0 eV (delta mass: 266.2609 Da; putative annotation: N/A; putative formula: C18H34O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_BG_B_P_QC-NIST_L_038_NEG_08Oct16_Lola-WCSH8005:scan:970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352436", "EXTRACTSCAN": "30897", "SCANS": "30897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0119000000-46ebedfb5a1ce6c7d115"}, "peaks": [[113.1483, 88.0], [127.157501, 90.0], [143.193497, 100.0], [159.1548, 43.0], [169.260406, 55.0], [183.002594, 42.0], [185.186096, 148.0], [199.1689, 47.0], [211.0896, 43.0], [213.314407, 92.0], [217.115799, 42.0], [227.167007, 139.0], [229.380402, 51.0], [241.262497, 54.0], [243.171402, 48.0], [255.245804, 47.0], [267.1604, 75.0], [283.260193, 93.0], [285.2146, 111.0], [299.210693, 150.0], [301.342194, 56.0], [311.258087, 125.0], [313.351898, 92.0], [315.411285, 43.0], [317.237091, 182.0], [325.362305, 85.0], [327.4104, 64.0], [329.305206, 75.0], [333.225311, 189.0], [341.1698, 79.0], [342.108612, 47.0], [343.266602, 46.0], [351.334015, 84.0], [353.395203, 109.0], [354.504791, 86.0], [355.299988, 918.0], [357.284393, 537.0], [367.310089, 83.0], [369.342712, 99.0], [371.204407, 583.0], [373.232208, 116.0], [379.291199, 163.0], [381.540497, 49.0], [385.360504, 42.0], [386.455688, 97.0], [396.514893, 123.0], [397.2836, 999.0], [398.435608, 102.0], [414.329803, 192.0], [415.336395, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylose (delta mass: 370.2621 Da; putative annotation: N/A; putative formula: C23H34N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-1_neg:scan:7254", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352437", "EXTRACTSCAN": "30898", "SCANS": "30898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00pi-0223940000-a074f9c5f0c07be31d0d"}, "peaks": [[110.070602, 18.0], [127.048698, 26.0], [129.103897, 46.0], [130.086807, 131.0], [131.092499, 62.0], [169.100006, 75.0], [186.054306, 16.0], [195.102203, 32.0], [199.182693, 125.0], [200.185699, 114.0], [223.108704, 17.0], [225.159195, 77.0], [226.1633, 129.0], [243.165298, 71.0], [244.178207, 107.0], [251.113907, 50.0], [256.193512, 37.0], [261.11969, 74.0], [269.138885, 38.0], [309.148804, 40.0], [313.258087, 96.0], [355.214996, 43.0], [356.241913, 32.0], [356.264893, 43.0], [357.254395, 470.0], [369.263, 66.0], [399.261993, 34.0], [411.274811, 58.0], [413.157288, 35.0], [428.269714, 160.0], [429.278687, 999.0], [431.214905, 36.0], [441.280792, 72.0], [447.212097, 24.0], [459.291199, 123.0], [459.324493, 25.0], [465.292206, 37.0], [473.129395, 25.0], [475.222809, 87.0], [483.196808, 25.0], [483.25589, 326.0], [483.276886, 270.0], [489.254303, 51.0], [501.312988, 103.0], [519.135315, 183.0], [519.167419, 26.0], [519.190613, 52.0], [519.214111, 13.0], [519.252014, 320.0], [519.310608, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 940.5283 Da; putative annotation: N/A; putative formula: C48H68N12O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1115.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352438", "EXTRACTSCAN": "30899", "SCANS": "30899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03y0-2900000102-2055599825c90cc3bf7f"}, "peaks": [[73.028099, 77.0], [81.032204, 58.0], [83.624702, 43.0], [85.030296, 400.0], [89.025101, 200.0], [95.014603, 64.0], [97.031998, 52.0], [99.043701, 141.0], [101.023499, 55.0], [101.060303, 155.0], [103.044502, 35.0], [112.014397, 93.0], [113.023697, 999.0], [114.025597, 45.0], [115.441101, 52.0], [121.028, 42.0], [125.024399, 57.0], [139.006195, 185.0], [145.052902, 62.0], [157.015305, 142.0], [159.033997, 54.0], [161.044693, 119.0], [221.070496, 57.0], [231.048798, 94.0], [255.989899, 40.0], [256.12851, 42.0], [257.073486, 137.0], [421.296997, 116.0], [599.37738, 55.0], [610.36322, 33.0], [631.398987, 33.0], [632.474792, 51.0], [727.440125, 31.0], [728.460327, 40.0], [743.442383, 41.0], [746.425598, 43.0], [770.411377, 105.0], [771.437622, 157.0], [905.483582, 109.0], [906.481018, 124.0], [907.506287, 413.0], [908.525574, 56.0], [951.487671, 83.0], [951.542419, 33.0], [1047.527222, 58.0], [1112.558228, 34.0], [1113.547974, 322.0], [1114.536743, 166.0], [1115.379517, 33.0], [1115.562256, 934.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 704.7002 Da; putative annotation: N/A; putative formula: C39H84N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "883.756000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:6902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352439", "EXTRACTSCAN": "30900", "SCANS": "30900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5900000000-0823d70e80fb72b7ae1d"}, "peaks": [[83.012901, 39.0], [85.028603, 78.0], [87.007896, 61.0], [89.023697, 999.0], [89.028603, 15.0], [89.030098, 33.0], [90.027, 51.0], [95.0131, 56.0], [97.028999, 21.0], [101.023598, 832.0], [101.031197, 41.0], [102.026901, 78.0], [113.023598, 447.0], [114.026901, 40.0], [114.984596, 17.0], [119.034103, 201.0], [125.0243, 21.0], [131.034302, 58.0], [143.034103, 76.0], [148.504303, 19.0], [149.044907, 28.0], [156.145905, 21.0], [161.044998, 86.0], [162.046997, 20.0], [170.763397, 17.0], [179.054596, 41.0], [237.221497, 20.0], [263.236511, 28.0], [305.032288, 51.0], [305.067413, 22.0], [366.342102, 17.0], [393.377991, 39.0], [394.377014, 43.0], [418.406494, 38.0], [419.403595, 39.0], [434.403687, 25.0], [615.950317, 23.0], [645.638184, 24.0], [657.632507, 23.0], [675.647522, 153.0], [709.117981, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 96.067 Da; putative annotation: N/A; putative formula: C5H8N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_34_55_Pool_Hilic_neg-Pool:scan:1366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352440", "EXTRACTSCAN": "30901", "SCANS": "30901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1940000000-cc81e244f1b57a1d3d59"}, "peaks": [[42.000599, 24.0], [59.013, 241.0], [61.986801, 59.0], [71.013603, 42.0], [87.005898, 46.0], [89.0187, 35.0], [99.927597, 105.0], [101.025597, 106.0], [109.013901, 71.0], [112.075401, 13.0], [113.036499, 275.0], [114.097801, 40.0], [119.033203, 340.0], [126.043404, 97.0], [128.962296, 28.0], [130.087494, 999.0], [140.071793, 95.0], [140.104797, 29.0], [141.101593, 15.0], [149.0495, 61.0], [156.9478, 93.0], [157.134201, 16.0], [165.106598, 48.0], [166.088303, 64.0], [180.989197, 303.0], [180.996994, 33.0], [183.112198, 268.0], [200.990295, 88.0], [201.018204, 53.0], [208.955093, 18.0], [209.063705, 224.0], [210.073196, 269.0], [226.964706, 56.0], [227.102905, 635.0], [245.043198, 194.0], [245.109207, 58.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 201.1728 Da; putative annotation: N/A; putative formula: C11H23NO2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B3_294:scan:2127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352441", "EXTRACTSCAN": "30902", "SCANS": "30902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-9604000000-18b6b4b3cc1ec7a1c576"}, "peaks": [[51.556702, 46.0], [55.018101, 58.0], [55.247601, 49.0], [59.010601, 81.0], [59.0131, 682.0], [63.089802, 49.0], [71.013199, 147.0], [72.9925, 64.0], [73.028801, 268.0], [74.569397, 61.0], [78.114899, 56.0], [85.028999, 280.0], [91.892197, 86.0], [99.0084, 97.0], [101.0242, 887.0], [113.024002, 153.0], [157.796494, 78.0], [161.044296, 61.0], [178.223404, 57.0], [181.110199, 63.0], [187.817596, 59.0], [298.9729, 63.0], [319.212189, 999.0], [362.168793, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 140.074 Da; putative annotation: N/A; putative formula: C10H8N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1087", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352442", "EXTRACTSCAN": "30903", "SCANS": "30903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7739000000-c4eaf74cdefc0fd16659"}, "peaks": [[57.0336, 117.0], [59.012798, 308.0], [71.012901, 136.0], [72.992203, 137.0], [73.028603, 166.0], [75.007797, 188.0], [85.028603, 169.0], [87.007896, 155.0], [87.044403, 60.0], [89.023499, 99.0], [97.028702, 97.0], [99.044296, 61.0], [110.023697, 72.0], [111.044098, 64.0], [113.0233, 92.0], [115.038902, 82.0], [122.059998, 56.0], [123.0448, 76.0], [124.039597, 96.0], [126.018799, 81.0], [127.039497, 77.0], [129.055695, 63.0], [138.054901, 137.0], [139.039993, 57.0], [139.075607, 69.0], [149.059402, 62.0], [151.075806, 89.0], [159.080093, 60.0], [161.059906, 70.0], [166.049896, 94.0], [167.071594, 57.0], [176.071396, 57.0], [182.046097, 59.0], [187.111298, 56.0], [219.457901, 367.0], [240.263596, 55.0], [241.123001, 58.0], [259.135986, 87.0], [277.111908, 62.0], [289.117798, 173.0], [303.090698, 66.0], [303.127106, 72.0], [321.101593, 90.0], [321.140289, 140.0], [329.123413, 149.0], [329.161896, 69.0], [333.113586, 91.0], [337.375214, 55.0], [347.124512, 203.0], [365.130188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 262.1572 Da; putative annotation: N/A; putative formula: C16H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ70_neg_1:scan:2603", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352443", "EXTRACTSCAN": "30904", "SCANS": "30904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9422300000-df87209db97fd71a94d9"}, "peaks": [[57.033699, 385.0], [59.012798, 413.0], [71.0131, 162.0], [71.049301, 161.0], [72.992203, 436.0], [73.028702, 250.0], [75.007896, 153.0], [79.956299, 207.0], [80.915802, 131.0], [80.964401, 197.0], [83.0494, 158.0], [85.028603, 203.0], [87.007896, 356.0], [95.049301, 152.0], [96.959198, 387.0], [97.028603, 242.0], [97.064697, 161.0], [99.044197, 185.0], [101.023499, 171.0], [107.049103, 135.0], [109.0653, 221.0], [111.044296, 182.0], [113.023598, 205.0], [116.927498, 182.0], [123.080704, 128.0], [125.060097, 179.0], [135.080093, 121.0], [139.075302, 130.0], [149.060898, 118.0], [149.096603, 152.0], [163.112595, 126.0], [165.091599, 142.0], [177.127701, 129.0], [215.1436, 122.0], [218.579498, 593.0], [218.6064, 173.0], [261.149811, 157.0], [261.186096, 157.0], [303.163086, 159.0], [305.176086, 151.0], [305.213898, 145.0], [323.2276, 118.0], [349.163208, 173.0], [349.203613, 230.0], [367.174194, 151.0], [375.178589, 120.0], [411.206604, 246.0], [419.166412, 168.0], [437.17749, 173.0], [455.198395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 17.9937 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352444", "EXTRACTSCAN": "30905", "SCANS": "30905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pa-7900000000-4af09b4ac0f7f805e31c"}, "peaks": [[57.034801, 32.0], [58.996399, 96.0], [59.014099, 107.0], [62.991199, 30.0], [71.014297, 40.0], [72.993301, 10.0], [73.029701, 12.0], [74.991402, 86.0], [75.009102, 312.0], [78.959396, 85.0], [85.0299, 51.0], [87.009102, 999.0], [87.045403, 45.0], [89.024902, 67.0], [96.970001, 172.0], [99.009201, 103.0], [101.025101, 28.0], [105.019798, 111.0], [107.017799, 92.0], [111.0093, 17.0], [114.952202, 15.0], [117.019798, 12.0], [122.957802, 17.0], [129.019897, 157.0], [130.9935, 51.0], [136.992096, 66.0], [140.968399, 28.0], [147.030594, 49.0], [150.9879, 15.0], [158.847397, 19.0], [159.031006, 53.0], [160.842896, 766.0], [165.020004, 28.0], [165.056396, 12.0], [166.947495, 35.0], [166.9841, 17.0], [168.964401, 17.0], [177.022797, 19.0], [177.041595, 57.0], [177.077301, 10.0], [180.044296, 51.0], [194.874405, 103.0], [194.9431, 85.0], [194.978394, 24.0], [195.033493, 213.0], [195.052094, 377.0], [195.088196, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 509.4816 Da; putative annotation: N/A; putative formula: C33H59N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.517000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:3932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352445", "EXTRACTSCAN": "30906", "SCANS": "30906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9360000200-8c2841cfed04e4972136"}, "peaks": [[52.617599, 39.0], [56.168499, 48.0], [56.804298, 37.0], [59.012699, 187.0], [59.906898, 38.0], [60.503201, 41.0], [71.012604, 330.0], [72.991898, 83.0], [75.007401, 87.0], [75.270599, 42.0], [85.028297, 348.0], [86.2631, 41.0], [87.007599, 144.0], [89.023102, 84.0], [90.939796, 39.0], [95.387604, 40.0], [99.0075, 54.0], [113.0233, 566.0], [130.695206, 45.0], [137.766907, 42.0], [179.107101, 41.0], [193.036499, 51.0], [214.908203, 266.0], [214.921204, 999.0], [279.825897, 43.0], [301.690094, 159.0], [509.536591, 47.0], [702.516724, 517.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 352.1179 Da; putative annotation: N/A; putative formula: C18H26OP2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B0:scan:1918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352446", "EXTRACTSCAN": "30907", "SCANS": "30907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7622900000-4582c4e48f7af7676064"}, "peaks": [[57.034901, 100.0], [59.014198, 192.0], [71.014099, 70.0], [72.993401, 207.0], [73.0299, 111.0], [75.009102, 56.0], [80.965401, 143.0], [83.050598, 66.0], [85.0299, 89.0], [87.009102, 148.0], [87.045601, 60.0], [95.0504, 55.0], [97.029999, 62.0], [101.025299, 63.0], [111.0457, 64.0], [113.025002, 72.0], [115.040802, 69.0], [116.929199, 76.0], [121.066597, 63.0], [123.045998, 75.0], [125.025299, 59.0], [125.061798, 98.0], [135.082306, 80.0], [137.061203, 59.0], [139.077499, 72.0], [141.056396, 56.0], [151.077805, 70.0], [153.056107, 50.0], [163.077103, 60.0], [177.092896, 63.0], [179.071701, 54.0], [191.109207, 66.0], [203.108398, 66.0], [217.124695, 52.0], [229.160904, 53.0], [247.170502, 62.0], [273.115906, 62.0], [273.150909, 60.0], [291.125793, 54.0], [317.139099, 83.0], [335.150787, 94.0], [361.127106, 55.0], [379.140198, 111.0], [397.149292, 55.0], [423.129913, 111.0], [423.164612, 84.0], [441.152008, 127.0], [441.166412, 127.0], [467.131012, 264.0], [485.136993, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 142.0268 Da; putative annotation: 2-Oxoadipic acid CollisionEnergy:102040; putative formula: C6H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F4_neg_2:scan:343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352447", "EXTRACTSCAN": "30908", "SCANS": "30908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdo-9660000000-8e4af8952620a2358a62"}, "peaks": [[59.012699, 249.0], [71.012703, 198.0], [72.991798, 296.0], [73.028503, 189.0], [73.593399, 85.0], [75.007599, 97.0], [81.033302, 206.0], [83.012802, 77.0], [84.964302, 73.0], [85.028503, 172.0], [87.0075, 283.0], [96.958603, 73.0], [97.028603, 478.0], [99.008301, 103.0], [101.0233, 999.0], [113.023003, 113.0], [121.951698, 85.0], [123.043999, 167.0], [125.060303, 96.0], [159.029404, 137.0], [162.092407, 88.0], [197.2957, 73.0], [205.096802, 101.0], [221.118195, 378.0], [221.156601, 92.0], [249.086899, 153.0], [293.088989, 468.0], [293.118713, 542.0], [293.174988, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 40.9657 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_2:scan:2361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352448", "EXTRACTSCAN": "30909", "SCANS": "30909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-1490000000-0981707cb6150b769bfc"}, "peaks": [[57.974602, 112.0], [59.0126, 71.0], [68.994598, 18.0], [74.023697, 91.0], [79.9561, 83.0], [80.963997, 104.0], [97.064796, 22.0], [101.059196, 18.0], [107.048798, 22.0], [109.0392, 21.0], [109.064301, 19.0], [112.984802, 72.0], [113.0597, 23.0], [115.038696, 30.0], [130.085205, 20.0], [135.044006, 240.0], [136.046997, 17.0], [143.0271, 55.0], [145.007401, 17.0], [154.991394, 127.0], [169.060898, 49.0], [170.987701, 21.0], [174.998093, 165.0], [177.054993, 25.0], [178.049896, 19.0], [178.992706, 22.0], [179.033997, 33.0], [179.106201, 24.0], [187.017593, 96.0], [188.013306, 33.0], [190.991501, 20.0], [192.988495, 41.0], [195.004395, 30.0], [197.117004, 27.0], [198.999207, 22.0], [214.924698, 20.0], [214.9767, 24.0], [215.001099, 999.0], [215.0186, 18.0], [215.025208, 24.0], [215.128403, 35.0], [216.004105, 66.0], [218.985703, 28.0], [238.993301, 46.0], [240.0065, 17.0], [241.107895, 35.0], [258.012512, 23.0], [258.136688, 18.0], [258.991302, 791.0], [259.118195, 305.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 970.5414 Da; putative annotation: N/A; putative formula: C51H62N20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1149.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_GG10_01_3240:scan:374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352449", "EXTRACTSCAN": "30910", "SCANS": "30910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-aed10ad5324ea0ffcc95"}, "peaks": [[81.0364, 30.0], [85.032402, 70.0], [89.025002, 76.0], [95.010498, 23.0], [99.007301, 24.0], [99.0411, 50.0], [101.024399, 310.0], [109.029297, 118.0], [113.0242, 112.0], [115.040604, 38.0], [119.033997, 168.0], [125.025497, 115.0], [127.040398, 166.0], [129.023499, 28.0], [131.030807, 84.0], [137.055405, 38.0], [141.053802, 26.0], [143.032898, 122.0], [145.046997, 31.0], [150.933807, 26.0], [151.041, 151.0], [159.026794, 50.0], [161.042801, 161.0], [162.0457, 46.0], [163.066193, 28.0], [169.0513, 35.0], [179.054092, 55.0], [183.065704, 41.0], [185.037399, 39.0], [205.070694, 24.0], [205.089096, 26.0], [229.066193, 32.0], [247.079803, 112.0], [248.089493, 25.0], [283.137695, 22.0], [289.088806, 48.0], [392.077301, 47.0], [487.370514, 30.0], [529.906616, 29.0], [633.426025, 144.0], [760.463928, 38.0], [795.494385, 142.0], [796.500793, 24.0], [941.49408, 28.0], [941.558105, 34.0], [958.575928, 23.0], [1102.588013, 31.0], [1103.599731, 999.0], [1103.774536, 31.0], [1104.605957, 393.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 83.031 Da; putative annotation: N/A; putative formula: C4H6NO-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_I48:scan:825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352450", "EXTRACTSCAN": "30911", "SCANS": "30911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-3910000000-2d4deced9081e1b1840b"}, "peaks": [[59.014198, 434.0], [60.016998, 98.0], [74.025703, 36.0], [82.026703, 77.0], [96.008301, 498.0], [97.018799, 125.0], [98.023102, 168.0], [98.045601, 42.0], [99.021202, 84.0], [122.061096, 94.0], [125.034897, 379.0], [126.035103, 238.0], [135.056503, 197.0], [137.037201, 248.0], [150.056107, 52.0], [151.0513, 52.0], [153.068497, 524.0], [154.070404, 999.0], [156.081604, 212.0], [156.1026, 212.0], [166.071396, 109.0], [168.039703, 220.0], [170.059601, 166.0], [178.059906, 57.0], [183.057907, 344.0], [184.046906, 259.0], [185.039307, 86.0], [196.070999, 237.0], [226.063705, 669.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 290.1525 Da; putative annotation: N/A; putative formula: C10H22N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352451", "EXTRACTSCAN": "30912", "SCANS": "30912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9640100000-8807455b9bb57f4ffa7f"}, "peaks": [[53.8269, 123.0], [57.0336, 188.0], [59.012699, 224.0], [65.9291, 130.0], [71.012703, 157.0], [71.288399, 155.0], [72.074501, 133.0], [72.992104, 244.0], [73.028503, 579.0], [85.028603, 195.0], [87.007698, 179.0], [87.043999, 146.0], [91.128197, 141.0], [96.457397, 131.0], [98.743401, 161.0], [99.0075, 170.0], [101.023598, 164.0], [109.028397, 153.0], [113.023697, 274.0], [115.039001, 150.0], [123.043701, 176.0], [125.023697, 148.0], [135.080505, 159.0], [137.059601, 305.0], [143.033905, 188.0], [151.039597, 144.0], [179.071899, 162.0], [184.089401, 145.0], [219.549698, 999.0], [222.515503, 165.0], [229.122192, 154.0], [238.846497, 145.0], [303.165985, 186.0], [419.177612, 173.0], [451.164215, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 262.0609 Da; putative annotation: N/A; putative formula: C10H15O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:5725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352452", "EXTRACTSCAN": "30913", "SCANS": "30913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-2910000000-094fde0e50e12a8ecb55"}, "peaks": [[54.973701, 49.0], [59.012798, 229.0], [61.9874, 83.0], [71.013, 102.0], [83.430801, 38.0], [88.039299, 68.0], [89.023499, 94.0], [101.0233, 417.0], [114.055099, 58.0], [125.023598, 49.0], [128.034393, 140.0], [130.086502, 72.0], [131.0345, 57.0], [147.044495, 118.0], [149.540298, 48.0], [154.0616, 139.0], [158.045105, 48.0], [161.045502, 52.0], [165.054794, 999.0], [165.069794, 50.0], [207.087494, 115.0], [243.732895, 47.0], [245.065903, 90.0], [277.153809, 43.0], [411.134888, 67.0], [411.189514, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 40.0312 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_034:scan:1992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352453", "EXTRACTSCAN": "30914", "SCANS": "30914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-2900000000-719ea891ef8d6d0da93b"}, "peaks": [[55.017502, 28.0], [57.033401, 99.0], [59.0131, 57.0], [71.049004, 27.0], [72.991798, 93.0], [73.028297, 34.0], [79.956001, 97.0], [83.049599, 39.0], [85.028397, 53.0], [91.054001, 30.0], [97.999802, 62.0], [107.048302, 99.0], [109.064102, 363.0], [127.074799, 999.0], [135.043701, 30.0], [139.076202, 48.0], [143.069901, 139.0], [153.054001, 591.0], [153.084702, 44.0], [171.009995, 200.0], [171.064499, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 314.1366 Da; putative annotation: N/A; putative formula: C15H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352454", "EXTRACTSCAN": "30915", "SCANS": "30915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05d3-9500000000-68a3443e1b83c22950c2"}, "peaks": [[51.131199, 90.0], [57.034599, 124.0], [59.014, 886.0], [71.013901, 580.0], [73.029602, 139.0], [73.900597, 102.0], [74.321098, 112.0], [76.7136, 94.0], [76.771797, 122.0], [78.959198, 354.0], [80.362396, 107.0], [87.778, 101.0], [89.024597, 959.0], [89.5373, 106.0], [91.457497, 293.0], [91.463402, 344.0], [96.969803, 257.0], [99.009003, 173.0], [100.204903, 108.0], [101.024696, 214.0], [110.469704, 116.0], [118.763603, 123.0], [125.024696, 385.0], [131.034897, 178.0], [149.046295, 226.0], [167.279495, 141.0], [169.013504, 141.0], [183.102493, 999.0], [184.614502, 126.0], [191.057404, 124.0], [220.160202, 126.0], [517.591003, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 59.8158 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.856000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab19_M_Neg_MS2_rep2:scan:207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352455", "EXTRACTSCAN": "30916", "SCANS": "30916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9640000000-4396a62319a59692784c"}, "peaks": [[57.0345, 31.0], [59.013802, 228.0], [71.013802, 138.0], [72.993103, 92.0], [73.029503, 72.0], [75.008698, 194.0], [78.959, 28.0], [79.957298, 90.0], [80.965103, 150.0], [85.029404, 80.0], [87.008698, 999.0], [89.0243, 224.0], [92.927902, 49.0], [94.925003, 579.0], [96.959999, 32.0], [101.024498, 73.0], [103.003601, 118.0], [105.019203, 35.0], [110.9757, 359.0], [113.024399, 79.0], [115.040001, 21.0], [116.928497, 192.0], [117.019302, 72.0], [126.904999, 32.0], [129.019302, 244.0], [131.035004, 30.0], [154.969498, 21.0], [155.034897, 23.0], [156.891296, 77.0], [156.965897, 139.0], [161.045395, 32.0], [176.900604, 285.0], [177.040298, 51.0], [178.897598, 258.0], [179.056, 66.0], [192.052399, 33.0], [200.920807, 30.0], [201.070908, 150.0], [202.078796, 400.0], [203.081802, 36.0], [203.086502, 40.0], [204.896606, 30.0], [236.798996, 115.0], [236.805099, 28.0], [236.856003, 41.0], [237.007706, 94.0], [237.053894, 21.0], [237.061493, 445.0], [237.076996, 21.0], [237.087997, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 852.3842 Da; putative annotation: N/A; putative formula: C49H60N2O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1013.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352456", "EXTRACTSCAN": "30917", "SCANS": "30917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g1-9700000110-410836390a4003928d3b"}, "peaks": [[55.017502, 161.0], [57.0331, 80.0], [59.012501, 166.0], [68.996902, 65.0], [69.033203, 57.0], [71.012497, 433.0], [73.028099, 150.0], [79.017601, 153.0], [81.033401, 62.0], [83.012398, 252.0], [85.028297, 562.0], [85.999702, 67.0], [89.023102, 51.0], [95.012497, 104.0], [97.028198, 266.0], [99.001602, 62.0], [99.0075, 716.0], [101.0233, 165.0], [109.028099, 52.0], [113.023201, 999.0], [114.031303, 85.0], [115.038803, 135.0], [116.927299, 194.0], [117.927696, 45.0], [121.028702, 43.0], [123.007301, 60.0], [124.015404, 114.0], [125.0233, 207.0], [127.038498, 56.0], [139.038895, 116.0], [142.026001, 129.0], [143.033707, 162.0], [157.049805, 114.0], [161.044601, 100.0], [171.065399, 50.0], [175.060394, 199.0], [305.121704, 47.0], [369.386688, 43.0], [603.994202, 53.0], [699.303711, 76.0], [717.312317, 60.0], [745.312012, 83.0], [759.325623, 67.0], [777.330872, 123.0], [791.358215, 57.0], [833.359619, 113.0], [861.358704, 51.0], [875.378113, 228.0], [889.38092, 120.0], [935.383423, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-D-gluconic acid (delta mass: 177.9323 Da; putative annotation: N/A; putative formula: C2H-2N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.968000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:7278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352457", "EXTRACTSCAN": "30918", "SCANS": "30918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-9802000000-509b82f55aabaae4dd95"}, "peaks": [[57.033001, 48.0], [59.012402, 778.0], [61.986801, 46.0], [71.012398, 252.0], [73.028099, 78.0], [75.007301, 226.0], [85.027901, 514.0], [87.007301, 109.0], [89.022903, 105.0], [95.012398, 164.0], [96.958603, 42.0], [99.007202, 278.0], [103.001999, 86.0], [111.008202, 42.0], [112.984299, 115.0], [113.022598, 999.0], [115.002403, 58.0], [117.017799, 171.0], [120.8993, 370.0], [121.027603, 95.0], [124.005402, 74.0], [129.0177, 76.0], [141.014893, 61.0], [146.319504, 48.0], [156.962296, 67.0], [157.011505, 57.0], [163.0289, 47.0], [175.023102, 139.0], [222.7966, 84.0], [223.026993, 49.0], [370.967987, 680.0], [371.124115, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 495.4317 Da; putative annotation: N/A; putative formula: C31H53N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.467000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:5442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352458", "EXTRACTSCAN": "30919", "SCANS": "30919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01y9-9500000000-e3d066a1a0fe9300bf94"}, "peaks": [[53.877499, 133.0], [56.4072, 91.0], [57.033501, 206.0], [58.031502, 92.0], [58.0732, 94.0], [59.012798, 467.0], [60.372101, 104.0], [60.373798, 94.0], [60.3815, 95.0], [61.987301, 172.0], [68.786301, 99.0], [71.012802, 999.0], [72.992104, 160.0], [73.028397, 109.0], [75.007797, 168.0], [78.9179, 433.0], [79.956299, 107.0], [80.915802, 517.0], [80.964203, 195.0], [85.028503, 770.0], [87.007698, 417.0], [90.564301, 92.0], [93.694603, 94.0], [95.441101, 95.0], [95.596397, 92.0], [99.007698, 225.0], [99.924698, 105.0], [103.069199, 109.0], [111.007797, 323.0], [112.984802, 117.0], [113.023598, 970.0], [115.4692, 104.0], [116.927597, 220.0], [118.528099, 106.0], [126.904099, 876.0], [129.018402, 225.0], [130.238602, 92.0], [139.002899, 274.0], [154.923904, 97.0], [171.029404, 126.0], [193.034805, 129.0], [303.500397, 196.0], [637.471313, 108.0], [643.114929, 94.0], [688.465576, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 73.0747 Da; putative annotation: N/A; putative formula: CH7N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_B_Sept_m2:scan:282", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352459", "EXTRACTSCAN": "30920", "SCANS": "30920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ds-9510000000-371461bb6b20a2b2b8ab"}, "peaks": [[59.008701, 22.0], [68.989998, 744.0], [73.0355, 65.0], [74.019699, 93.0], [78.954803, 999.0], [79.953102, 167.0], [80.961403, 85.0], [85.026001, 26.0], [87.005898, 32.0], [88.037598, 153.0], [88.985199, 27.0], [89.021599, 454.0], [89.0271, 24.0], [96.007401, 25.0], [96.959297, 124.0], [96.968597, 700.0], [98.023804, 27.0], [98.060204, 110.0], [102.055397, 23.0], [104.0345, 22.0], [109.028297, 25.0], [110.984299, 134.0], [112.984703, 934.0], [124.0065, 470.0], [125.022499, 23.0], [128.0345, 126.0], [129.018005, 27.0], [129.102402, 42.0], [130.086594, 34.0], [135.029694, 31.0], [140.010895, 68.0], [146.081207, 37.0], [152.994995, 224.0], [164.070694, 75.0], [170.045898, 23.0], [174.055099, 43.0], [190.051605, 26.0], [214.048294, 92.0], [218.102707, 128.0], [219.106506, 24.0], [232.902405, 25.0], [241.011902, 99.0], [251.140503, 27.0], [259.022308, 72.0], [273.038086, 118.0], [296.078186, 37.0], [301.149597, 26.0], [312.856506, 22.0], [331.094788, 162.0], [331.162811, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 30.0002 Da; putative annotation: N/A; putative formula: CH3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048151TP24_2Philic_P3A8_01_14233:scan:2262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352460", "EXTRACTSCAN": "30921", "SCANS": "30921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-9830000000-36f56ed89a9f4502c1cf"}, "peaks": [[28.9876, 61.0], [34.9687, 121.0], [41.998199, 876.0], [42.846298, 136.0], [59.013802, 573.0], [65.013298, 98.0], [71.014, 438.0], [72.992302, 113.0], [79.957298, 271.0], [80.965797, 94.0], [81.174698, 57.0], [83.013496, 62.0], [84.653503, 51.0], [88.060303, 79.0], [89.025597, 155.0], [90.0093, 96.0], [90.028801, 88.0], [94.979797, 61.0], [95.0243, 108.0], [101.0243, 113.0], [101.071899, 77.0], [106.980698, 613.0], [107.4589, 56.0], [107.9795, 52.0], [113.025101, 295.0], [115.049698, 120.0], [118.981598, 83.0], [119.018303, 84.0], [119.038803, 259.0], [124.044098, 101.0], [126.008797, 135.0], [126.906403, 108.0], [136.999695, 76.0], [153.0401, 67.0], [158.022903, 56.0], [162.982407, 57.0], [169.0233, 69.0], [170.000702, 99.0], [181.074402, 64.0], [186.0578, 64.0], [186.102097, 72.0], [189.021698, 172.0], [192.962601, 77.0], [193.0289, 123.0], [195.044006, 157.0], [196.024902, 52.0], [221.062195, 51.0], [222.072098, 77.0], [223.0401, 999.0], [223.078293, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 643.6647 Da; putative annotation: N/A; putative formula: C44H85NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.721000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-WM_n:scan:6858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352461", "EXTRACTSCAN": "30922", "SCANS": "30922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-9c3adddd4162d75cac9a"}, "peaks": [[83.012802, 55.0], [85.028397, 99.0], [87.007797, 59.0], [89.023499, 999.0], [89.028801, 16.0], [89.039703, 10.0], [95.012703, 65.0], [97.028503, 12.0], [99.007797, 14.0], [101.023399, 867.0], [101.0299, 15.0], [101.0345, 13.0], [113.014297, 15.0], [113.023399, 458.0], [119.033897, 205.0], [125.023804, 12.0], [131.0336, 39.0], [143.034103, 58.0], [149.043793, 22.0], [161.044495, 75.0], [164.058304, 10.0], [179.055405, 22.0], [237.221405, 34.0], [263.23761, 35.0], [305.036713, 22.0], [361.347687, 27.0], [378.372314, 29.0], [379.359802, 80.0], [404.389191, 108.0], [420.384613, 27.0], [538.370911, 10.0], [612.607178, 19.0], [630.611206, 16.0], [642.614685, 12.0], [660.629211, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 320.1277 Da; putative annotation: N/A; putative formula: C18H16N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B4:scan:2428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352462", "EXTRACTSCAN": "30923", "SCANS": "30923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5336900000-da8f4124e4b1af676a06"}, "peaks": [[50.349201, 67.0], [50.353298, 44.0], [57.034801, 92.0], [59.014099, 162.0], [72.993401, 131.0], [73.0299, 69.0], [80.9655, 40.0], [83.050499, 42.0], [85.029999, 60.0], [87.009003, 77.0], [87.045601, 51.0], [95.050598, 47.0], [99.045898, 52.0], [109.066597, 40.0], [111.045998, 64.0], [113.0252, 63.0], [115.040604, 56.0], [121.066803, 42.0], [125.0616, 64.0], [135.081894, 63.0], [151.077393, 54.0], [189.129501, 45.0], [191.108704, 39.0], [201.093094, 45.0], [215.144806, 63.0], [231.140198, 47.0], [233.156097, 45.0], [241.161301, 54.0], [259.13559, 109.0], [259.171112, 109.0], [277.145813, 62.0], [277.180695, 58.0], [285.151489, 60.0], [303.124298, 66.0], [303.161713, 130.0], [321.135193, 56.0], [321.175293, 100.0], [347.151215, 149.0], [365.117004, 64.0], [365.16571, 153.0], [379.272308, 163.0], [391.137604, 187.0], [391.27359, 68.0], [397.283386, 51.0], [409.149292, 216.0], [409.286285, 54.0], [435.129089, 180.0], [435.301605, 58.0], [453.139709, 999.0], [453.311798, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 370.1063 Da; putative annotation: N/A; putative formula: C21H22O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_NC99:scan:483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352463", "EXTRACTSCAN": "30924", "SCANS": "30924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9300060000-39de64c4dd28642950f2"}, "peaks": [[53.648701, 36.0], [56.870998, 30.0], [59.012199, 105.0], [71.012497, 229.0], [72.991699, 74.0], [75.007202, 281.0], [75.614197, 38.0], [85.028099, 308.0], [87.007301, 63.0], [91.906097, 167.0], [92.201103, 41.0], [96.958702, 64.0], [113.022797, 478.0], [139.026199, 42.0], [166.108795, 44.0], [175.025406, 57.0], [261.724213, 46.0], [268.217499, 47.0], [369.098114, 71.0], [495.89621, 54.0], [545.129883, 999.0], [545.202271, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 722.7114 Da; putative annotation: N/A; putative formula: C43H90N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "901.768000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:662_SFG-WM_n:scan:7353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352464", "EXTRACTSCAN": "30925", "SCANS": "30925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6911002000-971e3bd7888a0b5e121e"}, "peaks": [[77.173599, 46.0], [85.028702, 67.0], [87.007401, 56.0], [89.023499, 999.0], [90.026604, 68.0], [95.012703, 47.0], [97.542503, 37.0], [101.023499, 740.0], [113.023399, 414.0], [114.026802, 57.0], [119.033997, 255.0], [119.446899, 38.0], [122.1866, 42.0], [131.034302, 74.0], [135.285507, 40.0], [143.033798, 75.0], [161.044693, 52.0], [167.555695, 35.0], [179.055496, 61.0], [245.415207, 44.0], [280.151001, 35.0], [280.263214, 118.0], [281.266693, 89.0], [305.039093, 116.0], [338.350311, 43.0], [365.376312, 74.0], [366.377899, 72.0], [394.375092, 52.0], [433.095001, 46.0], [437.420197, 66.0], [538.2854, 40.0], [674.641113, 86.0], [675.653381, 407.0], [693.651978, 93.0], [709.326477, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTIDINE (delta mass: 133.0539 Da; putative annotation: N/A; putative formula: C8H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:Culture_Remin_F_NEG:scan:2587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352465", "EXTRACTSCAN": "30926", "SCANS": "30926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-7fbc9ccc23f4fc156375"}, "peaks": [[162.840393, 12.0], [172.088806, 18.0], [230.094604, 16.0], [241.074005, 88.0], [242.082001, 74.0], [243.089798, 999.0], [254.095093, 16.0], [272.105286, 12.0], [285.100586, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 288.0638 Da; putative annotation: N/A; putative formula: C7H18N2O6P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_63:scan:1830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352466", "EXTRACTSCAN": "30927", "SCANS": "30927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-9610000000-19fb929e767a1612c280"}, "peaks": [[57.034, 305.0], [59.013302, 629.0], [69.034103, 124.0], [71.013298, 266.0], [71.049698, 120.0], [72.992599, 381.0], [73.0289, 393.0], [75.008202, 999.0], [80.9645, 163.0], [81.033997, 270.0], [83.049797, 136.0], [85.0289, 280.0], [87.008301, 481.0], [95.049698, 115.0], [97.028999, 179.0], [97.0653, 107.0], [99.008202, 226.0], [99.044601, 406.0], [101.023804, 321.0], [107.0495, 101.0], [109.0653, 139.0], [111.008202, 105.0], [111.044601, 208.0], [113.023804, 331.0], [115.039497, 143.0], [116.9282, 127.0], [121.065498, 166.0], [123.044601, 119.0], [123.080902, 140.0], [125.023697, 151.0], [125.060303, 109.0], [133.049896, 191.0], [135.081604, 131.0], [143.034393, 199.0], [153.055603, 105.0], [157.050201, 529.0], [161.045502, 121.0], [161.097397, 136.0], [173.097397, 122.0], [175.075302, 103.0], [175.112701, 153.0], [177.091293, 113.0], [189.091995, 110.0], [201.128403, 269.0], [203.1073, 129.0], [219.139603, 130.0], [227.1073, 104.0], [227.144501, 127.0], [245.118103, 138.0], [245.155197, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 440.2047 Da; putative annotation: N/A; putative formula: C22H32O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:11941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352467", "EXTRACTSCAN": "30928", "SCANS": "30928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9761000000-572148c0b65413940a9c"}, "peaks": [[50.9305, 57.0], [51.576, 58.0], [56.010899, 57.0], [59.013199, 216.0], [68.823502, 70.0], [71.013397, 342.0], [79.055298, 74.0], [80.964897, 132.0], [81.184196, 70.0], [82.352097, 75.0], [89.024002, 567.0], [93.752403, 74.0], [97.766701, 79.0], [99.080299, 72.0], [101.024498, 116.0], [112.985603, 594.0], [125.024696, 189.0], [131.035202, 157.0], [137.024597, 279.0], [155.229507, 107.0], [170.268097, 85.0], [249.149597, 999.0], [250.153198, 149.0], [267.820709, 79.0], [268.166412, 82.0], [272.529114, 77.0], [322.047211, 82.0], [323.89389, 84.0], [336.420898, 77.0], [436.596405, 85.0], [506.254608, 92.0], [562.636597, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 282.1981 Da; putative annotation: N/A; putative formula: C20H26O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.239000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:5786", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352468", "EXTRACTSCAN": "30929", "SCANS": "30929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-6304900000-f8311b50fdb70d70ab63"}, "peaks": [[59.012501, 84.0], [68.996902, 54.0], [69.635803, 128.0], [69.6399, 69.0], [71.012497, 103.0], [72.991798, 333.0], [73.027901, 59.0], [75.0075, 394.0], [85.028297, 100.0], [87.007698, 82.0], [93.033203, 46.0], [95.012299, 40.0], [96.777603, 49.0], [99.0075, 63.0], [103.002296, 56.0], [105.017799, 49.0], [107.048798, 48.0], [108.0205, 52.0], [109.028, 40.0], [111.007301, 69.0], [113.023003, 76.0], [121.028099, 102.0], [123.0439, 46.0], [125.023399, 42.0], [130.997101, 72.0], [131.033295, 91.0], [147.043198, 45.0], [299.201904, 67.0], [311.199402, 47.0], [317.212189, 72.0], [323.203491, 71.0], [325.216187, 51.0], [329.211609, 41.0], [341.209991, 111.0], [353.212006, 42.0], [355.2276, 61.0], [357.205597, 85.0], [359.227295, 46.0], [363.195587, 57.0], [365.212799, 42.0], [367.227112, 149.0], [369.206787, 67.0], [371.1138, 40.0], [381.205994, 63.0], [383.221497, 170.0], [403.211395, 72.0], [411.21701, 501.0], [429.227814, 705.0], [447.239899, 999.0], [447.302795, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 136.1974 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_F9:scan:1333", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352469", "EXTRACTSCAN": "30930", "SCANS": "30930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-9335000000-f6d874c693e05e89cf3a"}, "peaks": [[54.209702, 67.0], [59.012901, 136.0], [61.2533, 67.0], [70.939903, 81.0], [75.008202, 999.0], [83.013298, 87.0], [85.028999, 94.0], [125.096802, 116.0], [153.203598, 81.0], [154.901794, 104.0], [163.225601, 87.0], [171.1026, 158.0], [207.864502, 88.0], [242.276505, 84.0], [249.224197, 92.0], [255.197006, 282.0], [315.253815, 588.0], [334.826111, 92.0], [373.257202, 298.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 299.1361 Da; putative annotation: N/A; putative formula: C18H23NO-1P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E1:scan:747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352470", "EXTRACTSCAN": "30931", "SCANS": "30931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02w9-5903100000-30cbd58ac3619e87245d"}, "peaks": [[49.999599, 72.0], [56.188499, 77.0], [59.013302, 381.0], [61.9879, 255.0], [71.013496, 389.0], [73.029297, 171.0], [85.029404, 169.0], [89.0243, 216.0], [91.921799, 119.0], [99.008904, 99.0], [101.024498, 497.0], [102.028603, 111.0], [109.317497, 83.0], [113.024902, 141.0], [119.259697, 81.0], [143.706497, 100.0], [161.046402, 125.0], [164.274796, 92.0], [165.091705, 463.0], [166.063995, 269.0], [166.096298, 360.0], [181.087204, 999.0], [257.009491, 108.0], [327.144104, 220.0], [328.14801, 668.0], [349.747314, 106.0], [353.345306, 98.0], [393.960602, 102.0], [460.191406, 602.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 270.1108 Da; putative annotation: N/A; putative formula: C14H22OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352471", "EXTRACTSCAN": "30932", "SCANS": "30932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9810100000-4a7da4e413ccf6a54bff"}, "peaks": [[51.837002, 176.0], [52.811798, 171.0], [57.033501, 246.0], [59.012901, 772.0], [71.013, 576.0], [72.992203, 871.0], [73.028603, 645.0], [75.007797, 556.0], [78.097298, 194.0], [83.049004, 251.0], [83.1493, 174.0], [85.028603, 676.0], [87.007896, 797.0], [87.044296, 258.0], [95.049301, 350.0], [97.028397, 400.0], [99.044098, 456.0], [101.023499, 775.0], [109.028297, 308.0], [111.008202, 258.0], [111.044296, 497.0], [113.023598, 429.0], [113.059799, 369.0], [115.039299, 377.0], [123.044403, 340.0], [125.023697, 328.0], [125.059799, 437.0], [127.0392, 292.0], [129.223801, 205.0], [131.034607, 184.0], [139.039703, 394.0], [141.054504, 272.0], [143.035004, 222.0], [145.048599, 188.0], [163.074799, 306.0], [165.054398, 235.0], [169.050095, 228.0], [172.266495, 185.0], [193.085693, 199.0], [220.746994, 999.0], [397.150513, 334.0], [401.147095, 231.0], [433.167206, 883.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 214.0628 Da; putative annotation: N/A; putative formula: C13H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_32RZM_BESC-331-Corv-RZM_3_Rg80to1200-CE205060-rhizo-S1_Run613:scan:2864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352472", "EXTRACTSCAN": "30933", "SCANS": "30933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-0930000000-544087d63e73a9afc3ec"}, "peaks": [[93.034599, 275.0], [107.050301, 71.0], [109.029602, 50.0], [117.034698, 386.0], [118.042503, 149.0], [119.050301, 711.0], [121.029503, 118.0], [123.045502, 52.0], [124.016701, 66.0], [133.029495, 70.0], [134.037399, 175.0], [135.045303, 763.0], [136.016602, 64.0], [137.024399, 174.0], [138.032501, 61.0], [145.029602, 669.0], [145.065994, 88.0], [150.032501, 108.0], [152.011505, 69.0], [163.003693, 75.0], [163.040207, 122.0], [164.011505, 71.0], [165.019302, 83.0], [166.027206, 183.0], [169.065903, 44.0], [171.044907, 46.0], [173.060806, 285.0], [173.496704, 130.0], [176.011597, 42.0], [177.020004, 68.0], [178.0271, 97.0], [179.035095, 78.0], [188.048004, 100.0], [191.035095, 202.0], [197.060806, 48.0], [202.078796, 999.0], [202.100998, 98.0], [203.071503, 76.0], [211.076706, 69.0], [253.0867, 71.0], [255.066299, 118.0], [269.082001, 227.0], [271.097595, 139.0], [283.061188, 106.0], [283.097198, 136.0], [283.136902, 61.0], [287.092285, 49.0], [299.092712, 104.0], [299.118408, 68.0], [325.098602, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Asn (delta mass: 129.0422 Da; putative annotation: N/A; putative formula: C5H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_4_3:scan:2435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352473", "EXTRACTSCAN": "30934", "SCANS": "30934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06zc-0945000000-67f847e99693b19cbf83"}, "peaks": [[96.009399, 128.0], [114.021301, 745.0], [127.048599, 295.0], [128.037704, 197.0], [131.048004, 999.0], [224.074005, 523.0], [242.078705, 611.0], [300.740906, 454.0], [357.107086, 825.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 511.4601 Da; putative annotation: N/A; putative formula: C31H61NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "690.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_B1_NEG:scan:6236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352474", "EXTRACTSCAN": "30935", "SCANS": "30935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3290001000-300273a31b9c4b0b17fa"}, "peaks": [[52.030201, 45.0], [57.5061, 42.0], [59.013802, 414.0], [71.014, 167.0], [78.959099, 65.0], [89.024498, 292.0], [95.664803, 41.0], [101.024696, 162.0], [113.024399, 100.0], [119.035004, 118.0], [152.995895, 167.0], [171.006897, 51.0], [197.191605, 122.0], [215.127304, 49.0], [227.201706, 999.0], [227.445206, 40.0], [228.205093, 553.0], [251.202301, 276.0], [252.204803, 239.0], [253.218094, 59.0], [298.237915, 277.0], [320.835907, 42.0], [528.461121, 76.0], [668.144592, 51.0], [690.433594, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 333.1691 Da; putative annotation: N/A; putative formula: C17H23N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "598.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:SSA-20200429_neg_1:scan:1858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352475", "EXTRACTSCAN": "30936", "SCANS": "30936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-1905110000-8867025c95a5f3a0f7c1"}, "peaks": [[78.917397, 71.0], [79.955704, 44.0], [80.915398, 64.0], [82.1213, 18.0], [83.048698, 20.0], [85.027901, 25.0], [89.022598, 22.0], [96.958603, 76.0], [113.023003, 22.0], [119.048798, 999.0], [125.059303, 32.0], [126.903801, 69.0], [135.043793, 406.0], [139.075195, 21.0], [145.028397, 146.0], [151.076004, 25.0], [161.023193, 306.0], [222.909897, 23.0], [293.108093, 24.0], [315.136505, 72.0], [316.166595, 170.0], [332.161011, 190.0], [342.146515, 90.0], [358.140808, 715.0], [384.101013, 23.0], [436.224091, 42.0], [452.21991, 41.0], [462.202209, 30.0], [478.197601, 252.0], [598.256409, 248.0], [598.340515, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 196.0738 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3B_neg:scan:3337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352476", "EXTRACTSCAN": "30937", "SCANS": "30937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-0901000000-fe7ead195f5070f823d2"}, "peaks": [[59.012699, 44.0], [68.994698, 180.0], [93.033203, 34.0], [99.007797, 138.0], [103.039001, 30.0], [112.984596, 496.0], [117.0336, 46.0], [118.0401, 44.0], [119.049301, 592.0], [119.058998, 31.0], [120.052498, 62.0], [121.028198, 51.0], [122.035896, 53.0], [123.043701, 47.0], [132.057098, 90.0], [133.064499, 36.0], [145.028702, 936.0], [146.031906, 106.0], [149.022903, 31.0], [149.059906, 30.0], [161.023499, 24.0], [161.059906, 35.0], [162.031296, 70.0], [163.039307, 999.0], [164.043198, 109.0], [173.117401, 35.0], [177.054504, 40.0], [183.101501, 35.0], [189.055603, 28.0], [195.065094, 56.0], [197.117096, 44.0], [218.232697, 85.0], [228.988403, 27.0], [256.984314, 26.0], [266.985291, 40.0], [290.984985, 50.0], [294.980988, 29.0], [297.112213, 143.0], [298.116089, 32.0], [316.983002, 29.0], [318.981201, 28.0], [331.191193, 95.0], [332.195496, 26.0], [333.169189, 46.0], [340.983612, 119.0], [341.103302, 48.0], [355.153503, 28.0], [357.170593, 28.0], [360.986786, 41.0], [378.9823, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 43.7275 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.789000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_37a_NEG:scan:244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352477", "EXTRACTSCAN": "30938", "SCANS": "30938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9430000000-563c37cd91593915a458"}, "peaks": [[54.1586, 48.0], [55.017799, 50.0], [57.033798, 66.0], [59.012901, 295.0], [65.002502, 52.0], [69.033699, 62.0], [71.012901, 458.0], [72.991997, 271.0], [73.028397, 277.0], [73.809601, 51.0], [75.007797, 495.0], [78.9179, 474.0], [79.956703, 77.0], [80.915901, 643.0], [80.964302, 57.0], [80.997498, 73.0], [83.012497, 103.0], [85.028503, 510.0], [87.007896, 185.0], [89.023399, 86.0], [95.012802, 79.0], [96.9589, 302.0], [96.992104, 109.0], [99.008003, 74.0], [101.023499, 144.0], [103.0028, 74.0], [110.974899, 174.0], [112.921898, 105.0], [113.015701, 53.0], [113.0233, 329.0], [115.002998, 118.0], [117.0186, 96.0], [125.872398, 196.0], [126.872597, 291.0], [127.039597, 71.0], [129.018402, 93.0], [131.034302, 83.0], [145.050095, 64.0], [147.028503, 123.0], [158.863205, 118.0], [161.841705, 68.0], [162.953903, 78.0], [163.074799, 94.0], [163.088196, 63.0], [163.112198, 146.0], [188.588593, 48.0], [206.788803, 999.0], [207.049805, 522.0], [207.066696, 57.0], [207.102798, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 13.8873 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "190.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087861:DOM_Interlab-LCMS_Lab7_A5M_NEG_MS2_rep1:scan:216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352478", "EXTRACTSCAN": "30939", "SCANS": "30939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5900000000-34f65a4c0d070ed81110"}, "peaks": [[57.033199, 41.0], [59.012402, 75.0], [69.033096, 52.0], [71.012398, 109.0], [72.991699, 43.0], [73.028, 286.0], [75.007301, 22.0], [79.955902, 23.0], [80.915398, 25.0], [80.963799, 61.0], [83.012398, 17.0], [85.028, 249.0], [87.007301, 463.0], [87.043602, 47.0], [87.923798, 14.0], [89.023003, 16.0], [97.028099, 97.0], [99.007401, 17.0], [101.023102, 77.0], [102.947403, 170.0], [103.002296, 50.0], [103.038597, 12.0], [111.007401, 451.0], [111.043701, 21.0], [113.023102, 44.0], [115.038696, 35.0], [117.018097, 29.0], [119.048698, 19.0], [121.028297, 39.0], [129.018204, 80.0], [129.054596, 25.0], [131.033905, 19.0], [133.049606, 11.0], [141.018204, 17.0], [146.937698, 49.0], [146.956696, 17.0], [146.974594, 34.0], [147.029007, 13.0], [147.044006, 35.0], [159.028793, 52.0], [173.045105, 29.0], [190.841705, 12.0], [190.884003, 56.0], [190.916504, 40.0], [190.965698, 30.0], [190.998901, 21.0], [191.018799, 55.0], [191.035995, 37.0], [191.055405, 999.0], [191.069107, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 792.6643 Da; putative annotation: N/A; putative formula: C53H84N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "971.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:851_SPC-WM_n:scan:6121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352479", "EXTRACTSCAN": "30940", "SCANS": "30940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wmr-4912000000-4ef45fb3d5f392c0f980"}, "peaks": [[78.776199, 110.0], [80.661903, 151.0], [83.012299, 126.0], [89.023598, 964.0], [101.023697, 999.0], [113.023697, 693.0], [117.795303, 116.0], [119.033897, 218.0], [131.033203, 164.0], [143.033905, 131.0], [144.677505, 131.0], [161.0448, 179.0], [179.056793, 188.0], [215.745804, 241.0], [215.766098, 188.0], [279.578094, 122.0], [305.019287, 197.0], [306.361786, 129.0], [347.115204, 139.0], [390.374603, 197.0], [914.229004, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 49.0382 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2L_IE1_FPool_Neg:scan:2278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352480", "EXTRACTSCAN": "30941", "SCANS": "30941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-6950000000-380dfc42e064111d4f8c"}, "peaks": [[52.868801, 34.0], [53.5616, 35.0], [57.034199, 52.0], [57.069698, 34.0], [59.013599, 231.0], [63.9618, 40.0], [66.034599, 57.0], [66.398499, 35.0], [71.013603, 62.0], [72.992897, 57.0], [73.029404, 89.0], [75.044998, 54.0], [79.957298, 151.0], [80.964996, 134.0], [87.0084, 40.0], [89.024498, 45.0], [98.061096, 485.0], [99.0196, 55.0], [99.0644, 256.0], [103.627602, 39.0], [106.702599, 38.0], [115.076401, 52.0], [130.715195, 47.0], [131.0504, 71.0], [131.061295, 45.0], [131.086395, 119.0], [145.066406, 69.0], [147.045303, 84.0], [147.080994, 79.0], [157.065598, 112.0], [159.044601, 89.0], [166.123505, 48.0], [173.061005, 48.0], [175.0224, 96.0], [175.039703, 128.0], [175.052994, 67.0], [175.075394, 999.0], [175.088501, 226.0], [175.110504, 200.0], [182.985703, 54.0], [189.055405, 71.0], [201.055801, 106.0], [218.979507, 50.0], [219.011993, 52.0], [219.066696, 826.0], [219.103195, 131.0], [219.125, 338.0], [219.142395, 90.0], [219.174896, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHYL-2-OXINDOLE (delta mass: 102.8987 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:pool_P1_H1-H12_NEG:scan:3608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352481", "EXTRACTSCAN": "30942", "SCANS": "30942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-834380ac68a06170f4c6"}, "peaks": [[52.961399, 24.0], [57.9268, 21.0], [68.258202, 23.0], [78.6782, 20.0], [88.836098, 31.0], [98.919701, 21.0], [111.118301, 24.0], [112.9851, 27.0], [115.156799, 24.0], [118.065598, 182.0], [128.050797, 93.0], [131.037796, 138.0], [144.0448, 999.0], [145.048996, 49.0], [146.061005, 39.0], [161.374893, 24.0], [173.522705, 285.0], [181.8461, 23.0], [195.598206, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE 1-PHOSPHATE (delta mass: 41.8553 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.878000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352482", "EXTRACTSCAN": "30943", "SCANS": "30943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9t-5692000000-c49c0c0c7cedfea77cbf"}, "peaks": [[75.007797, 53.0], [78.958, 999.0], [89.023399, 23.0], [96.9589, 56.0], [96.968597, 745.0], [105.017899, 29.0], [120.953499, 34.0], [128.033905, 33.0], [130.981903, 19.0], [136.949005, 18.0], [142.982498, 24.0], [146.044296, 30.0], [148.949005, 266.0], [154.913895, 20.0], [156.911499, 39.0], [156.998199, 49.0], [158.977798, 24.0], [164.942993, 530.0], [164.956604, 224.0], [165.039597, 254.0], [180.905396, 22.0], [182.953201, 18.0], [186.024307, 19.0], [186.937897, 31.0], [187.009796, 50.0], [198.902206, 533.0], [204.936005, 33.0], [210.9673, 29.0], [215.003799, 29.0], [216.928406, 83.0], [224.899307, 39.0], [224.965805, 20.0], [232.931595, 291.0], [233.014694, 60.0], [235.030304, 43.0], [236.872894, 37.0], [236.962997, 26.0], [236.986404, 19.0], [238.876999, 220.0], [241.011505, 126.0], [254.871094, 694.0], [254.974197, 106.0], [256.886902, 66.0], [259.022491, 125.0], [272.881989, 315.0], [272.994507, 30.0], [282.866913, 565.0], [300.851807, 528.0], [300.979401, 19.0], [301.032715, 216.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 310.1205 Da; putative annotation: N/A; putative formula: C19H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:9126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352483", "EXTRACTSCAN": "30944", "SCANS": "30944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-6639000000-394f4d815f9cfafba26b"}, "peaks": [[51.207901, 38.0], [54.277401, 41.0], [58.158298, 54.0], [59.012901, 269.0], [59.109001, 47.0], [60.422298, 43.0], [61.866001, 45.0], [63.4739, 46.0], [65.395897, 42.0], [71.0131, 255.0], [72.529999, 44.0], [76.825104, 48.0], [83.049698, 173.0], [88.885902, 45.0], [89.023903, 409.0], [91.912399, 78.0], [91.914703, 65.0], [101.0242, 104.0], [109.029404, 285.0], [112.985497, 123.0], [113.0243, 79.0], [116.745796, 51.0], [118.345802, 48.0], [121.029503, 174.0], [121.870697, 56.0], [130.962097, 48.0], [141.615997, 52.0], [147.044998, 341.0], [149.0457, 103.0], [163.0401, 99.0], [169.014297, 57.0], [189.055893, 97.0], [205.050797, 131.0], [205.087006, 206.0], [219.102798, 61.0], [219.702606, 63.0], [226.516006, 64.0], [231.066498, 142.0], [249.9888, 53.0], [251.993393, 60.0], [326.116211, 151.0], [327.129089, 57.0], [341.139313, 447.0], [345.528992, 49.0], [353.103394, 200.0], [354.106201, 73.0], [357.192108, 90.0], [385.129211, 999.0], [386.133209, 227.0], [532.480713, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 268.1471 Da; putative annotation: N/A; putative formula: C11H20N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ74_neg_1:scan:2852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352484", "EXTRACTSCAN": "30945", "SCANS": "30945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9411110000-0c5514f42e27fc563a5a"}, "peaks": [[57.033699, 321.0], [59.0131, 674.0], [61.466599, 142.0], [61.715199, 109.0], [69.033699, 160.0], [71.013, 258.0], [72.992203, 375.0], [73.028603, 420.0], [79.956497, 208.0], [80.9645, 215.0], [83.049202, 166.0], [85.028603, 264.0], [87.007896, 345.0], [87.044296, 172.0], [95.048897, 162.0], [96.959396, 495.0], [97.028702, 122.0], [97.064697, 117.0], [99.0438, 176.0], [109.029297, 111.0], [109.064903, 191.0], [111.044197, 138.0], [115.039597, 105.0], [116.927803, 199.0], [123.080498, 187.0], [125.023598, 145.0], [125.059898, 155.0], [135.080597, 123.0], [139.075394, 131.0], [151.110901, 106.0], [153.091293, 127.0], [161.095993, 112.0], [163.075394, 142.0], [165.091705, 119.0], [167.107697, 138.0], [173.097107, 126.0], [175.113098, 150.0], [196.551697, 111.0], [203.106796, 180.0], [225.167801, 265.0], [285.152802, 122.0], [303.154205, 143.0], [333.333496, 109.0], [355.232391, 125.0], [358.956085, 102.0], [385.210114, 127.0], [399.219604, 275.0], [417.228088, 218.0], [461.226715, 334.0], [505.209991, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 90.0395 Da; putative annotation: N/A; putative formula: CH6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352485", "EXTRACTSCAN": "30946", "SCANS": "30946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dj-9730200000-a7978c7a704847da2be9"}, "peaks": [[57.0336, 169.0], [59.012901, 453.0], [59.183998, 148.0], [65.993103, 139.0], [69.0336, 137.0], [71.012802, 376.0], [72.992203, 536.0], [73.028503, 473.0], [75.007599, 750.0], [78.984703, 151.0], [85.028503, 420.0], [87.008003, 296.0], [89.023102, 163.0], [95.0495, 172.0], [97.028702, 255.0], [99.007698, 207.0], [99.044403, 377.0], [101.023499, 267.0], [104.412598, 149.0], [110.023399, 227.0], [111.044502, 262.0], [113.023399, 273.0], [113.060204, 186.0], [115.038803, 242.0], [123.044197, 327.0], [123.0812, 173.0], [125.023102, 245.0], [125.060097, 249.0], [127.039001, 281.0], [135.080002, 191.0], [137.059906, 215.0], [139.039505, 284.0], [153.092102, 158.0], [157.051102, 149.0], [163.076599, 229.0], [189.125397, 179.0], [190.929901, 137.0], [191.071503, 158.0], [211.0569, 181.0], [218.858597, 999.0], [218.884094, 417.0], [219.102798, 157.0], [273.683807, 160.0], [303.155304, 273.0], [379.140411, 259.0], [403.190186, 191.0], [411.164398, 277.0], [413.89209, 162.0], [429.168915, 228.0], [447.181885, 703.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 249.0812 Da; putative annotation: N/A; putative formula: C7H16N5OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-06302018-3:scan:652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352486", "EXTRACTSCAN": "30947", "SCANS": "30947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2913000000-1f3e9df67209283173aa"}, "peaks": [[65.010002, 50.0], [66.000603, 21.0], [67.260002, 21.0], [71.012299, 21.0], [72.827202, 21.0], [73.168503, 21.0], [74.544296, 21.0], [74.982498, 21.0], [86.991096, 50.0], [90.1409, 21.0], [92.025803, 143.0], [98.027702, 21.0], [106.044502, 21.0], [107.039703, 21.0], [109.396698, 21.0], [115.086998, 21.0], [116.017197, 21.0], [117.076401, 21.0], [128.996994, 21.0], [132.051697, 21.0], [133.016998, 71.0], [134.052902, 50.0], [134.636993, 21.0], [135.032104, 999.0], [135.628204, 21.0], [135.896301, 21.0], [136.377304, 21.0], [136.603195, 21.0], [136.778198, 21.0], [136.925201, 21.0], [137.220993, 21.0], [137.340103, 21.0], [137.469193, 21.0], [137.659607, 21.0], [188.046906, 50.0], [248.067398, 71.0], [256.493408, 21.0], [258.398285, 21.0], [260.048401, 21.0], [282.309692, 21.0], [283.038391, 21.0], [292.796814, 21.0], [304.895691, 21.0], [317.986786, 21.0], [326.450287, 21.0], [342.732697, 21.0], [350.105286, 21.0], [382.887085, 21.0], [384.092407, 435.0], [384.252899, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 288.1728 Da; putative annotation: N/A; putative formula: C18H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_18:scan:3938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352487", "EXTRACTSCAN": "30948", "SCANS": "30948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9643200000-757ba2d1d14507d79bd0"}, "peaks": [[55.017899, 178.0], [57.0336, 102.0], [59.012901, 165.0], [71.012802, 114.0], [73.028503, 999.0], [75.007896, 120.0], [79.9561, 256.0], [80.964104, 322.0], [83.012802, 107.0], [85.028603, 111.0], [87.007797, 104.0], [87.044296, 231.0], [97.028397, 104.0], [99.007797, 161.0], [101.023499, 119.0], [109.064903, 95.0], [111.007698, 96.0], [111.044098, 138.0], [113.023399, 184.0], [113.059196, 124.0], [121.065002, 104.0], [123.080704, 99.0], [125.023903, 115.0], [125.059601, 115.0], [127.039299, 104.0], [135.080399, 104.0], [139.038895, 101.0], [147.080399, 122.0], [153.055298, 130.0], [167.070602, 106.0], [177.091904, 94.0], [179.070801, 100.0], [217.123505, 91.0], [219.039307, 456.0], [259.131592, 104.0], [269.152496, 112.0], [273.149414, 116.0], [285.149994, 117.0], [285.18689, 143.0], [287.165314, 115.0], [297.149597, 138.0], [329.1763, 282.0], [331.155396, 95.0], [341.139709, 133.0], [343.191101, 94.0], [361.161194, 94.0], [361.203613, 184.0], [373.161102, 330.0], [405.188202, 325.0], [481.208801, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 687.6599 Da; putative annotation: N/A; putative formula: C44H85N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "866.716000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:918_SPC-WM_n:scan:6150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352488", "EXTRACTSCAN": "30949", "SCANS": "30949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-5931100000-e07dfcf847fcb1e9257f"}, "peaks": [[78.345398, 31.0], [78.958298, 185.0], [83.013, 30.0], [85.028702, 113.0], [87.008003, 54.0], [89.023598, 999.0], [95.013199, 40.0], [96.968803, 45.0], [100.932503, 35.0], [101.023598, 934.0], [113.023697, 491.0], [115.920502, 40.0], [119.033897, 260.0], [131.034393, 60.0], [136.430801, 30.0], [140.491806, 28.0], [143.034393, 77.0], [150.753601, 30.0], [152.995193, 416.0], [161.044693, 79.0], [179.055206, 45.0], [249.666702, 33.0], [281.248901, 42.0], [283.264191, 780.0], [283.298004, 59.0], [305.023987, 81.0], [359.29541, 245.0], [377.339203, 34.0], [378.377106, 38.0], [379.359985, 37.0], [401.987701, 34.0], [404.389313, 62.0], [419.257599, 126.0], [437.269714, 66.0], [496.469604, 27.0], [658.614624, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 630.0313 Da; putative annotation: N/A; putative formula: C28H22O11S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-WM_n:scan:6496", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352489", "EXTRACTSCAN": "30950", "SCANS": "30950", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7901000000-112e3d17a788117b5b75"}, "peaks": [[83.012901, 46.0], [85.028503, 99.0], [87.007698, 53.0], [89.018997, 20.0], [89.023499, 999.0], [89.030098, 19.0], [90.026901, 12.0], [92.301697, 10.0], [95.012802, 61.0], [97.028503, 11.0], [101.017403, 14.0], [101.023399, 834.0], [113.014397, 12.0], [113.023499, 432.0], [113.0326, 14.0], [119.033897, 173.0], [131.034195, 40.0], [143.034103, 64.0], [149.044693, 22.0], [161.044693, 67.0], [179.055893, 25.0], [237.221695, 50.0], [263.238403, 29.0], [305.047485, 52.0], [347.332489, 18.0], [364.358612, 34.0], [365.340698, 86.0], [390.373901, 110.0], [406.369995, 19.0], [414.065613, 11.0], [549.852112, 10.0], [598.588928, 13.0], [614.584778, 11.0], [616.604492, 15.0], [646.612671, 84.0], [647.621704, 15.0], [715.469421, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 100.0072 Da; putative annotation: N/A; putative formula: C4H5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_1_neg:scan:2214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352490", "EXTRACTSCAN": "30951", "SCANS": "30951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9421000000-7077c9113c5d30038d06"}, "peaks": [[59.013901, 388.0], [63.618401, 34.0], [63.788399, 36.0], [66.199303, 33.0], [68.998596, 37.0], [71.013802, 301.0], [72.992996, 74.0], [73.029404, 40.0], [75.008797, 207.0], [78.3853, 32.0], [78.959099, 494.0], [85.029404, 173.0], [87.008797, 84.0], [89.0243, 69.0], [89.9132, 30.0], [91.460602, 172.0], [95.014, 52.0], [96.959999, 93.0], [96.969498, 172.0], [99.008797, 76.0], [101.024101, 41.0], [113.024498, 150.0], [121.029503, 999.0], [129.018906, 39.0], [169.946304, 35.0], [191.0513, 42.0], [231.050705, 77.0], [249.061493, 746.0], [312.987396, 47.0], [333.516388, 44.0], [355.692688, 39.0], [371.100006, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 184.1102 Da; putative annotation: N/A; putative formula: C10H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A9_Peach_Peach1:scan:970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352491", "EXTRACTSCAN": "30952", "SCANS": "30952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abc-9812000000-6c8a7d8e6b5ec6890bd4"}, "peaks": [[57.033501, 82.0], [59.013199, 748.0], [61.286201, 77.0], [62.634102, 70.0], [71.0131, 418.0], [73.029198, 367.0], [80.401604, 75.0], [83.050102, 148.0], [83.281097, 75.0], [85.0289, 113.0], [87.044502, 95.0], [89.0242, 405.0], [97.029503, 104.0], [101.024399, 119.0], [109.029503, 180.0], [113.024696, 137.0], [126.113403, 82.0], [129.056198, 103.0], [143.070694, 999.0], [143.147293, 85.0], [149.0242, 90.0], [154.3591, 92.0], [155.107697, 440.0], [175.097504, 102.0], [179.035004, 114.0], [181.049194, 126.0], [201.115494, 113.0], [217.108398, 139.0], [217.181305, 91.0], [331.175507, 100.0], [377.140411, 201.0], [377.216797, 327.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 158.0944 Da; putative annotation: N/A; putative formula: C8H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_G1:scan:690", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352492", "EXTRACTSCAN": "30953", "SCANS": "30953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03mi-9730000000-52894c2cc225f8eb529e"}, "peaks": [[59.0131, 548.0], [62.918098, 79.0], [63.319599, 74.0], [67.905998, 87.0], [71.579201, 89.0], [72.989098, 94.0], [72.992401, 629.0], [73.028999, 91.0], [73.937897, 84.0], [73.991997, 81.0], [75.008301, 194.0], [80.906898, 102.0], [83.049698, 241.0], [89.023903, 112.0], [113.096901, 999.0], [125.097, 411.0], [125.306099, 109.0], [132.045502, 99.0], [141.091995, 369.0], [201.113297, 162.0], [211.096893, 249.0], [226.699097, 104.0], [229.1073, 207.0], [246.981598, 116.0], [247.025406, 206.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 96.9646 Da; putative annotation: N/A; putative formula: C3HNO-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201905_SW_2676_neg:scan:3894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352493", "EXTRACTSCAN": "30954", "SCANS": "30954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9124000000-6c6262686bb054a54d94"}, "peaks": [[52.8349, 44.0], [54.816101, 46.0], [58.2141, 51.0], [59.013302, 193.0], [61.028999, 114.0], [61.987999, 51.0], [62.354301, 43.0], [71.013496, 88.0], [72.992798, 67.0], [74.105003, 49.0], [76.166496, 63.0], [79.957199, 225.0], [80.709396, 53.0], [80.712196, 48.0], [80.964897, 156.0], [87.008499, 113.0], [95.952202, 139.0], [96.960098, 999.0], [99.112099, 47.0], [101.024399, 62.0], [105.087502, 49.0], [111.680901, 44.0], [115.040199, 52.0], [125.0242, 59.0], [143.0345, 58.0], [161.126297, 48.0], [181.086807, 64.0], [182.354004, 51.0], [191.056503, 71.0], [205.258194, 52.0], [208.032104, 130.0], [227.378098, 61.0], [233.451004, 58.0], [265.03891, 242.0], [273.252289, 60.0], [289.072296, 56.0], [317.066498, 89.0], [317.139099, 76.0], [396.640106, 584.0], [397.062195, 79.0], [397.137604, 398.0], [397.183105, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1275.12 Da; putative annotation: N/A; putative formula: C80H146N4O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1454.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:486_SPC-WM_n:scan:5105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352494", "EXTRACTSCAN": "30955", "SCANS": "30955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-3934010000-33fd380c74c8e825f069"}, "peaks": [[85.028702, 76.0], [89.018799, 85.0], [89.023804, 887.0], [95.685898, 78.0], [101.023598, 999.0], [113.023499, 515.0], [113.540001, 85.0], [115.524803, 77.0], [117.203003, 65.0], [119.033897, 287.0], [120.2174, 68.0], [131.0345, 91.0], [143.034607, 122.0], [159.396805, 78.0], [161.044601, 92.0], [168.104996, 83.0], [179.057205, 95.0], [212.462799, 626.0], [250.240601, 83.0], [281.24881, 100.0], [283.264191, 212.0], [303.232605, 110.0], [305.046997, 166.0], [305.248688, 775.0], [306.251587, 318.0], [376.847107, 81.0], [435.615692, 86.0], [564.536316, 309.0], [605.786072, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLOSE (delta mass: 109.0473 Da; putative annotation: N/A; putative formula: C6H8NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_AAM_S3_W1:scan:804", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352495", "EXTRACTSCAN": "30956", "SCANS": "30956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-7920000000-06aea5e5507ba1aa022e"}, "peaks": [[59.014099, 999.0], [60.017899, 191.0], [73.029198, 125.0], [82.028297, 14.0], [88.041, 145.0], [88.049004, 29.0], [89.026604, 116.0], [89.042999, 87.0], [108.0448, 72.0], [112.041603, 65.0], [120.044197, 101.0], [121.030701, 85.0], [121.054199, 51.0], [122.060303, 43.0], [125.041901, 52.0], [135.031693, 54.0], [139.050797, 236.0], [150.056503, 245.0], [151.048706, 28.0], [154.033005, 57.0], [154.067902, 210.0], [156.070099, 19.0], [166.042801, 40.0], [166.054596, 60.0], [168.068604, 280.0], [172.0755, 81.0], [182.055405, 42.0], [184.060898, 63.0], [187.058701, 158.0], [199.057205, 109.0], [210.082306, 89.0], [212.103104, 179.0], [213.118195, 67.0], [214.036407, 34.0], [214.128403, 180.0], [258.107788, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 30.0088 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "181.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048165TP84_1Philic_P3b10_01_14258:scan:2013", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352496", "EXTRACTSCAN": "30957", "SCANS": "30957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5900000000-a44e63f50d5a6c469dad"}, "peaks": [[23.2773, 37.0], [29.0093, 57.0], [29.098101, 19.0], [49.9193, 27.0], [50.409901, 39.0], [54.7565, 76.0], [55.026699, 67.0], [59.013802, 379.0], [65.998398, 111.0], [71.014603, 288.0], [73.0298, 64.0], [73.567398, 40.0], [79.957802, 136.0], [80.011597, 105.0], [80.9673, 58.0], [81.0457, 52.0], [81.466904, 30.0], [89.020897, 134.0], [89.226799, 43.0], [95.024498, 42.0], [102.010002, 128.0], [102.279198, 22.0], [104.499199, 70.0], [108.008797, 43.0], [113.025597, 72.0], [115.013901, 37.0], [121.050903, 72.0], [126.010399, 999.0], [126.341698, 30.0], [127.013702, 199.0], [127.128502, 18.0], [129.562302, 37.0], [129.828003, 22.0], [130.550598, 87.0], [141.020599, 106.0], [142.016693, 81.0], [151.030106, 51.0], [153.021896, 55.0], [154.022705, 64.0], [179.025696, 81.0], [179.307999, 24.0], [179.895401, 113.0], [180.032806, 230.0], [180.052902, 58.0], [180.249893, 22.0], [180.320297, 33.0], [180.4431, 18.0], [180.8414, 18.0], [181.016403, 79.0], [181.034103, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 618.6534 Da; putative annotation: N/A; putative formula: C40H82N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.709000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-WM_n:scan:6822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352497", "EXTRACTSCAN": "30958", "SCANS": "30958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-48b5b52273813838eb69"}, "peaks": [[76.143204, 15.0], [78.958099, 69.0], [82.544998, 15.0], [83.012802, 48.0], [85.028603, 104.0], [87.008003, 80.0], [89.017097, 28.0], [89.023499, 999.0], [89.029999, 14.0], [90.026703, 78.0], [95.012901, 73.0], [101.023399, 823.0], [101.031097, 34.0], [102.026604, 75.0], [113.023399, 404.0], [114.027, 43.0], [119.033897, 196.0], [120.037399, 20.0], [125.023903, 23.0], [131.034103, 43.0], [143.034195, 61.0], [161.044998, 60.0], [165.609299, 18.0], [168.042404, 161.0], [179.054001, 22.0], [237.221603, 22.0], [294.375397, 18.0], [305.055908, 51.0], [352.753113, 17.0], [353.342987, 29.0], [354.344391, 39.0], [360.342712, 16.0], [378.373505, 58.0], [379.37619, 63.0], [605.604919, 30.0], [635.609375, 75.0], [797.651672, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 13.8397 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.901000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep1:scan:1629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352498", "EXTRACTSCAN": "30959", "SCANS": "30959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-8900000000-bc56e9e65f6732bb7a1e"}, "peaks": [[55.0187, 21.0], [57.0345, 70.0], [58.005901, 33.0], [59.013699, 685.0], [59.037201, 18.0], [69.034698, 37.0], [71.013901, 185.0], [72.993103, 43.0], [73.029602, 240.0], [75.008797, 127.0], [81.034698, 26.0], [83.014, 73.0], [84.987602, 17.0], [85.029602, 999.0], [85.070198, 20.0], [86.001099, 84.0], [87.008797, 226.0], [87.045197, 34.0], [89.024498, 37.0], [97.029503, 42.0], [99.008904, 60.0], [99.045303, 35.0], [101.024498, 248.0], [103.0037, 35.0], [112.016602, 32.0], [115.0401, 52.0], [115.076599, 22.0], [116.928497, 26.0], [117.019402, 28.0], [122.906799, 21.0], [127.040199, 31.0], [129.019501, 35.0], [131.035202, 26.0], [132.896606, 215.0], [132.972305, 30.0], [133.029694, 19.0], [140.917801, 46.0], [140.952698, 17.0], [141.868301, 556.0], [145.050903, 69.0], [159.029999, 18.0], [159.878998, 173.0], [160.842194, 75.0], [176.837296, 53.0], [176.887497, 146.0], [176.901596, 734.0], [177.040802, 209.0], [177.055695, 22.0], [177.077103, 341.0], [177.092102, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 302.4511 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000785:scan:2094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352499", "EXTRACTSCAN": "30960", "SCANS": "30960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9245000000-e18562e95cc86dd3a152"}, "peaks": [[50.205399, 36.0], [53.857399, 36.0], [59.012501, 264.0], [60.6483, 39.0], [61.9869, 53.0], [63.9291, 37.0], [64.874199, 35.0], [69.423302, 37.0], [71.012398, 60.0], [84.989098, 999.0], [89.022903, 184.0], [92.926697, 82.0], [93.351799, 36.0], [97.714996, 132.0], [99.406403, 38.0], [101.023003, 155.0], [105.625, 36.0], [112.733299, 40.0], [113.0233, 69.0], [120.110001, 37.0], [152.994293, 239.0], [179.055695, 70.0], [213.619095, 56.0], [232.889496, 36.0], [241.217102, 40.0], [255.231903, 136.0], [272.975311, 39.0], [277.37381, 37.0], [279.232208, 169.0], [280.237396, 40.0], [281.248413, 319.0], [282.252686, 60.0], [283.265198, 54.0], [303.232086, 212.0], [305.217712, 51.0], [306.219086, 72.0], [325.200714, 48.0], [327.218109, 47.0], [336.767212, 37.0], [337.207306, 37.0], [339.201599, 519.0], [341.108185, 191.0], [345.226501, 52.0], [349.729797, 36.0], [353.188904, 37.0], [363.932587, 36.0], [481.446991, 48.0], [561.410095, 132.0], [607.459412, 92.0], [643.387329, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYRAMINE (delta mass: 79.0065 Da; putative annotation: N/A; putative formula: C4HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:1648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352500", "EXTRACTSCAN": "30961", "SCANS": "30961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkc-8900000000-82499cf8fa513a763919"}, "peaks": [[51.488998, 52.0], [51.669399, 54.0], [53.427502, 52.0], [61.988201, 125.0], [65.003197, 67.0], [65.732201, 62.0], [65.748497, 61.0], [67.658798, 77.0], [68.815399, 67.0], [73.710999, 59.0], [79.957603, 389.0], [93.035202, 939.0], [102.340202, 75.0], [121.030502, 999.0], [122.338898, 65.0], [132.719803, 70.0], [134.815903, 80.0], [151.065201, 584.0], [159.8647, 81.0], [166.088196, 100.0], [228.6315, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Austdiol (delta mass: 118.0266 Da; putative annotation: N/A; putative formula: C4H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_46LM_BESC-388-Corv-LM_1_Rg80to1200-CE102040-leaf-S1_Run104:scan:1501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352501", "EXTRACTSCAN": "30962", "SCANS": "30962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0910000000-3135f9f75ca90f266529"}, "peaks": [[71.013802, 12.0], [89.024399, 21.0], [101.024498, 12.0], [113.024597, 13.0], [132.021805, 12.0], [134.037399, 52.0], [149.060898, 22.0], [160.016693, 279.0], [174.017105, 26.0], [175.0401, 999.0], [176.048004, 11.0], [191.056198, 35.0], [191.071396, 26.0], [192.059692, 24.0], [193.050598, 271.0], [193.060501, 44.0], [202.0271, 13.0], [202.078796, 39.0], [217.050705, 88.0], [235.061203, 61.0], [265.071808, 36.0], [295.082306, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 76.0166 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_4_Col_Amb_0h_5ul_ddms2:scan:3475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352502", "EXTRACTSCAN": "30963", "SCANS": "30963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11bj-9410000000-13808285985b4bc93be7"}, "peaks": [[52.0009, 102.0], [57.09, 109.0], [59.012901, 804.0], [61.9874, 261.0], [62.813099, 106.0], [65.789001, 103.0], [67.260498, 106.0], [69.466499, 132.0], [70.160103, 93.0], [71.012901, 644.0], [71.389397, 109.0], [73.925598, 110.0], [75.007896, 131.0], [81.101898, 105.0], [87.007797, 308.0], [89.023499, 481.0], [96.959198, 999.0], [97.278801, 103.0], [101.023499, 248.0], [103.919403, 283.0], [104.388, 124.0], [105.290901, 113.0], [106.895103, 143.0], [113.023499, 419.0], [119.033997, 129.0], [129.253998, 121.0], [152.578293, 126.0], [163.000198, 107.0], [166.955795, 107.0], [173.117905, 325.0], [223.006805, 133.0], [240.357101, 118.0], [253.075394, 740.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 1090.5644 Da; putative annotation: N/A; putative formula: C48H82N8O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1431.670000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E6_RE6_01_8380:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352503", "EXTRACTSCAN": "30964", "SCANS": "30964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-1928610020-02d7ed8e991efef1275b"}, "peaks": [[83.014397, 31.0], [85.032501, 113.0], [89.023804, 123.0], [99.007797, 49.0], [101.021698, 77.0], [113.026199, 228.0], [114.031197, 31.0], [119.034698, 153.0], [125.027397, 80.0], [127.039497, 57.0], [131.035599, 648.0], [143.032394, 199.0], [145.045303, 101.0], [149.0457, 124.0], [161.043793, 127.0], [161.222305, 39.0], [179.053894, 143.0], [205.071701, 107.0], [221.071594, 87.0], [263.078186, 218.0], [277.088501, 72.0], [301.032593, 34.0], [302.131409, 29.0], [323.099609, 97.0], [337.113403, 186.0], [346.667603, 47.0], [347.099213, 73.0], [367.073914, 35.0], [380.123291, 47.0], [391.317688, 35.0], [407.30481, 32.0], [409.133514, 157.0], [427.153107, 70.0], [439.314606, 29.0], [469.156586, 999.0], [470.157806, 54.0], [471.161011, 32.0], [471.315308, 43.0], [499.177307, 32.0], [519.332886, 133.0], [523.168701, 31.0], [542.196411, 34.0], [559.176392, 62.0], [566.309875, 33.0], [764.455078, 31.0], [843.444214, 536.0], [1385.628296, 742.0], [1386.50293, 32.0], [1386.617188, 570.0], [1387.631836, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 356.1994 Da; putative annotation: N/A; putative formula: C15H28N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_20:scan:4004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352504", "EXTRACTSCAN": "30965", "SCANS": "30965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gi-9400000000-3279b9c541582afaf8eb"}, "peaks": [[55.017799, 226.0], [57.033501, 87.0], [59.012798, 199.0], [71.012604, 112.0], [73.024597, 100.0], [73.028503, 999.0], [75.007599, 113.0], [78.917801, 95.0], [78.958298, 375.0], [79.956497, 429.0], [80.964203, 542.0], [81.033302, 105.0], [83.049004, 84.0], [84.3983, 79.0], [85.028099, 164.0], [87.007401, 112.0], [87.044098, 193.0], [93.033302, 105.0], [95.048798, 101.0], [96.968498, 81.0], [97.028297, 187.0], [97.999702, 106.0], [99.007698, 190.0], [99.043701, 148.0], [101.0233, 123.0], [107.048897, 86.0], [109.027901, 82.0], [111.007401, 83.0], [113.023201, 153.0], [113.059097, 86.0], [123.0438, 101.0], [125.0233, 166.0], [126.903999, 119.0], [129.018494, 84.0], [137.095901, 100.0], [139.038803, 133.0], [139.075607, 128.0], [149.095505, 87.0], [151.038895, 133.0], [151.075806, 113.0], [165.054398, 153.0], [165.091507, 108.0], [175.075607, 134.0], [176.266098, 83.0], [207.202194, 81.0], [225.869003, 114.0], [225.890701, 117.0], [355.190796, 113.0], [430.428986, 84.0], [519.226013, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 341.0227 Da; putative annotation: N/A; putative formula: C15H11N5O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "682.132000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:5090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352505", "EXTRACTSCAN": "30966", "SCANS": "30966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1900000000-927ad1992cd6787e5674"}, "peaks": [[71.011902, 49.0], [72.012497, 49.0], [73.027397, 172.0], [74.036102, 49.0], [83.008904, 115.0], [87.007301, 57.0], [89.021896, 172.0], [91.915802, 49.0], [97.026802, 49.0], [99.042999, 49.0], [101.026299, 287.0], [102.027496, 49.0], [107.033096, 49.0], [113.022102, 172.0], [114.020798, 49.0], [117.011497, 49.0], [119.031403, 49.0], [119.511803, 49.0], [120.039299, 49.0], [121.051498, 49.0], [121.883301, 49.0], [125.0187, 57.0], [129.019501, 49.0], [131.030701, 115.0], [133.044403, 49.0], [135.709595, 49.0], [141.017502, 57.0], [143.033997, 230.0], [144.0392, 57.0], [147.024796, 57.0], [149.030396, 57.0], [159.024994, 115.0], [160.026199, 57.0], [161.042892, 773.0], [162.048492, 287.0], [177.039307, 115.0], [178.0392, 57.0], [179.057098, 999.0], [180.057007, 115.0], [237.055206, 57.0], [261.075104, 57.0], [263.07489, 172.0], [280.076904, 57.0], [281.082092, 115.0], [323.099487, 57.0], [339.091187, 57.0], [340.111603, 57.0], [341.104889, 172.0], [342.118011, 115.0], [531.9953, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 330.3288 Da; putative annotation: N/A; putative formula: C24H42)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T7_Pre:scan:13492", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352506", "EXTRACTSCAN": "30967", "SCANS": "30967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8490120000-1ac5a11888f41ec25425"}, "peaks": [[51.6959, 43.0], [51.848701, 43.0], [53.1544, 46.0], [59.0131, 271.0], [60.697701, 46.0], [61.987801, 53.0], [71.013199, 227.0], [73.308899, 66.0], [74.917503, 51.0], [75.008202, 215.0], [77.764, 48.0], [78.682899, 60.0], [82.898903, 48.0], [85.029099, 345.0], [87.0084, 101.0], [89.024101, 101.0], [95.013603, 106.0], [96.172897, 51.0], [99.008499, 107.0], [108.064003, 57.0], [113.0243, 458.0], [115.232597, 60.0], [118.859001, 55.0], [141.185593, 62.0], [152.995895, 68.0], [164.203506, 70.0], [171.811493, 63.0], [171.818405, 60.0], [175.024796, 84.0], [201.710403, 57.0], [202.878006, 57.0], [213.722, 56.0], [216.608795, 61.0], [224.483795, 59.0], [232.085098, 61.0], [249.061295, 73.0], [255.232697, 999.0], [255.244995, 86.0], [256.236694, 135.0], [277.216705, 393.0], [279.233093, 165.0], [424.27179, 63.0], [459.348114, 75.0], [461.326508, 158.0], [467.155609, 70.0], [472.017395, 65.0], [505.302002, 270.0], [505.351593, 236.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 396.1141 Da; putative annotation: N/A; putative formula: C13H16N8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2550:scan:4048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352507", "EXTRACTSCAN": "30968", "SCANS": "30968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-0410290000-344bb761c8bccffef9a8"}, "peaks": [[59.012901, 11.0], [59.017502, 34.0], [71.013802, 93.0], [101.023598, 104.0], [113.0233, 117.0], [125.024498, 173.0], [131.033203, 34.0], [133.026596, 17.0], [143.033997, 18.0], [145.096405, 53.0], [154.058304, 55.0], [161.022797, 999.0], [161.043503, 131.0], [177.053604, 39.0], [179.032501, 79.0], [179.053406, 89.0], [203.034897, 63.0], [221.063599, 219.0], [245.047302, 58.0], [249.054901, 46.0], [251.0784, 47.0], [323.094513, 106.0], [353.098114, 28.0], [383.123505, 173.0], [425.106812, 152.0], [434.138306, 92.0], [436.124115, 123.0], [443.131805, 263.0], [485.125793, 567.0], [485.154602, 65.0], [515.137512, 868.0], [545.173889, 344.0], [575.085876, 71.0], [575.144409, 353.0], [575.172119, 865.0], [575.198975, 441.0], [575.231689, 212.0], [575.256897, 159.0], [575.281616, 212.0], [575.311279, 318.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 510.1017 Da; putative annotation: N/A; putative formula: C36H10N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_CID:scan:6256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352508", "EXTRACTSCAN": "30969", "SCANS": "30969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0000209000-c9b6ee6f6b29df335e30"}, "peaks": [[204.709396, 55.0], [290.494507, 75.0], [361.151398, 86.0], [376.405212, 64.0], [433.055115, 480.0], [509.084412, 77.0], [659.753418, 65.0], [661.133301, 289.0], [679.14502, 999.0], [680.15332, 101.0], [705.111023, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 317.1848 Da; putative annotation: N/A; putative formula: C16H31NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:3722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352509", "EXTRACTSCAN": "30970", "SCANS": "30970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-2910130000-76f1736f5cbb98171bcf"}, "peaks": [[59.013599, 127.0], [59.699001, 29.0], [71.013702, 22.0], [83.013702, 28.0], [89.024399, 301.0], [100.040298, 118.0], [101.017601, 12.0], [101.024399, 325.0], [101.0718, 40.0], [119.034897, 999.0], [124.040497, 10.0], [127.051102, 23.0], [128.035507, 13.0], [140.035797, 12.0], [142.051102, 84.0], [145.061798, 17.0], [153.066696, 38.0], [160.061401, 24.0], [166.050995, 11.0], [180.113907, 12.0], [198.124695, 58.0], [202.072098, 21.0], [220.082596, 174.0], [226.072098, 49.0], [242.1147, 29.0], [295.178192, 82.0], [303.18219, 14.0], [321.191986, 30.0], [339.166901, 18.0], [436.219299, 11.0], [449.25119, 54.0], [475.231506, 78.0], [493.242401, 146.0], [519.257812, 110.0], [537.268127, 522.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 320.1263 Da; putative annotation: N/A; putative formula: C12H17N8OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1423", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352510", "EXTRACTSCAN": "30971", "SCANS": "30971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-9820100000-80f404d713a95da9b67e"}, "peaks": [[57.0336, 211.0], [59.012901, 555.0], [69.033501, 177.0], [71.012703, 277.0], [72.991997, 701.0], [73.028603, 372.0], [75.007698, 382.0], [78.918198, 240.0], [83.012802, 153.0], [83.049301, 145.0], [85.028503, 393.0], [87.007896, 484.0], [87.044098, 163.0], [89.849602, 152.0], [97.028397, 317.0], [99.007698, 140.0], [99.044296, 288.0], [101.0233, 351.0], [110.023598, 189.0], [111.044403, 237.0], [112.984901, 141.0], [113.023399, 297.0], [113.059998, 138.0], [115.039101, 268.0], [115.919899, 196.0], [116.927597, 368.0], [123.044098, 231.0], [125.0233, 166.0], [135.044601, 144.0], [137.059906, 247.0], [138.055099, 134.0], [139.039703, 128.0], [145.050598, 126.0], [149.059998, 199.0], [153.054596, 203.0], [160.842102, 236.0], [163.075607, 263.0], [165.054596, 191.0], [169.049301, 162.0], [173.097702, 139.0], [177.091095, 168.0], [187.0746, 127.0], [205.087799, 131.0], [215.107101, 168.0], [220.725204, 372.0], [220.750305, 222.0], [231.100494, 163.0], [247.099106, 138.0], [439.170013, 143.0], [483.15979, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 378.1698 Da; putative annotation: N/A; putative formula: C21H22N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:231010_NEG_B0:scan:3694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352511", "EXTRACTSCAN": "30972", "SCANS": "30972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9800470000-59a6ce4e09ef45dfa4f9"}, "peaks": [[56.798199, 38.0], [56.802399, 40.0], [57.034901, 90.0], [59.014099, 153.0], [69.035004, 34.0], [71.014297, 52.0], [71.050499, 55.0], [72.993401, 112.0], [73.0298, 105.0], [83.050697, 68.0], [85.0298, 82.0], [87.009102, 109.0], [87.045601, 66.0], [97.029701, 51.0], [97.066704, 34.0], [99.009102, 45.0], [99.0457, 60.0], [101.024696, 40.0], [109.066498, 44.0], [111.045898, 59.0], [113.025101, 67.0], [115.040497, 69.0], [116.929001, 97.0], [121.066704, 47.0], [123.082199, 54.0], [125.025101, 42.0], [125.061897, 51.0], [135.082306, 50.0], [137.061493, 45.0], [137.098099, 44.0], [139.040604, 38.0], [139.076996, 50.0], [149.098007, 43.0], [151.077301, 46.0], [153.093201, 35.0], [161.097794, 34.0], [163.1138, 41.0], [165.093002, 43.0], [189.093307, 34.0], [191.108505, 36.0], [215.1082, 35.0], [273.187012, 52.0], [317.212891, 41.0], [361.204498, 42.0], [405.188995, 66.0], [423.201385, 53.0], [449.187714, 134.0], [467.19339, 191.0], [493.176605, 192.0], [511.192993, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 673.6333 Da; putative annotation: N/A; putative formula: C40H79N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "852.689000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray028_MX746019_negLIPIDS_13-013:scan:555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352512", "EXTRACTSCAN": "30973", "SCANS": "30973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1000000090-a0e3fd3c3861e1f0640b"}, "peaks": [[59.014198, 134.0], [71.014, 96.0], [89.015999, 28.0], [89.024803, 225.0], [89.031303, 34.0], [101.025002, 95.0], [113.024399, 82.0], [119.035004, 111.0], [161.046295, 35.0], [179.054794, 89.0], [179.061401, 29.0], [355.320312, 36.0], [395.389496, 47.0], [395.3992, 32.0], [410.362793, 224.0], [410.375885, 38.0], [411.361389, 36.0], [636.59198, 29.0], [636.599182, 40.0], [816.522705, 31.0], [816.537476, 31.0], [816.560425, 35.0], [816.576294, 37.0], [816.589783, 48.0], [816.608276, 45.0], [816.656189, 999.0], [816.705322, 74.0], [816.720398, 63.0], [817.567505, 45.0], [817.592285, 25.0], [817.618713, 44.0], [817.660278, 640.0], [817.69397, 72.0], [817.710571, 55.0], [817.718872, 53.0], [817.734375, 28.0], [818.660889, 219.0], [818.673218, 136.0], [818.692505, 37.0], [818.721313, 30.0], [819.660278, 34.0], [819.672119, 34.0], [852.537415, 33.0], [852.557678, 45.0], [852.58197, 47.0], [852.593872, 35.0], [852.633484, 873.0], [852.672974, 78.0], [852.686829, 70.0], [852.698486, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 102.0684 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_37b_NEG:scan:261", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352513", "EXTRACTSCAN": "30974", "SCANS": "30974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-9220000000-7f0e3a6e9b3a99ce4d7c"}, "peaks": [[55.7066, 32.0], [57.033501, 73.0], [59.012798, 137.0], [68.933601, 33.0], [70.507401, 35.0], [71.012802, 92.0], [72.991798, 71.0], [73.028503, 147.0], [73.563202, 35.0], [75.007698, 110.0], [78.917801, 140.0], [80.915604, 46.0], [80.964203, 155.0], [81.033501, 89.0], [83.012802, 71.0], [83.049599, 43.0], [85.028297, 159.0], [87.007797, 594.0], [89.023201, 41.0], [93.679802, 34.0], [96.9524, 77.0], [96.959, 999.0], [97.028702, 80.0], [99.007599, 77.0], [101.023598, 80.0], [109.028297, 87.0], [110.023399, 76.0], [113.023598, 56.0], [115.038803, 107.0], [124.076202, 56.0], [125.024002, 71.0], [136.876404, 44.0], [137.058701, 38.0], [138.055099, 53.0], [159.029099, 71.0], [189.090302, 38.0], [191.142105, 50.0], [203.523895, 41.0], [207.076004, 39.0], [217.098495, 49.0], [221.066193, 54.0], [225.094498, 80.0], [232.875, 104.0], [235.134094, 66.0], [250.885803, 62.0], [253.300995, 50.0], [279.105988, 332.0], [279.161011, 81.0], [279.197998, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 50.9439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085632:QExHF03_HPLC_0000219:scan:355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352514", "EXTRACTSCAN": "30975", "SCANS": "30975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-5950000000-fa18a14597eb52efc179"}, "peaks": [[50.3353, 105.0], [57.576199, 118.0], [57.808701, 128.0], [59.0135, 196.0], [64.393204, 103.0], [67.320297, 95.0], [69.978897, 100.0], [70.544197, 98.0], [73.340897, 93.0], [73.3936, 106.0], [75.962196, 94.0], [76.273598, 96.0], [76.590897, 108.0], [76.727203, 92.0], [76.842003, 115.0], [83.050201, 145.0], [86.617302, 97.0], [89.024498, 935.0], [94.279503, 106.0], [96.960098, 115.0], [101.024498, 198.0], [102.784599, 98.0], [103.920403, 621.0], [105.9683, 94.0], [111.316803, 104.0], [113.024597, 201.0], [119.035103, 455.0], [120.651604, 99.0], [121.325897, 112.0], [122.894402, 999.0], [123.455498, 108.0], [125.857803, 106.0], [129.651596, 96.0], [131.014999, 93.0], [134.641205, 103.0], [143.035004, 115.0], [145.452805, 92.0], [148.983505, 106.0], [176.904907, 136.0], [179.056396, 138.0], [188.998703, 649.0], [200.164795, 109.0], [207.486298, 106.0], [208.556702, 109.0], [208.626297, 436.0], [208.634903, 730.0], [208.639999, 620.0], [225.080399, 540.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 353.1472 Da; putative annotation: N/A; putative formula: C17H23NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_G11:scan:753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352515", "EXTRACTSCAN": "30976", "SCANS": "30976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-9430000000-5d8afb3aef374dc8f4b9"}, "peaks": [[56.298199, 118.0], [57.1502, 112.0], [59.013, 418.0], [60.5397, 126.0], [63.315899, 140.0], [69.708099, 159.0], [71.013199, 373.0], [78.550102, 165.0], [89.024002, 999.0], [97.029297, 163.0], [99.008499, 269.0], [101.024399, 183.0], [107.2342, 144.0], [125.024399, 634.0], [131.035507, 171.0], [150.5905, 138.0], [165.091599, 238.0], [233.066193, 338.0], [246.126404, 176.0], [246.229004, 172.0], [293.088715, 570.0], [341.195312, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 221.0194 Da; putative annotation: N/A; putative formula: C8H7N5O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON4_neg-milk:scan:3432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352516", "EXTRACTSCAN": "30977", "SCANS": "30977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6900000000-c94d94ccccea836e7b51"}, "peaks": [[44.997299, 93.0], [59.010899, 231.0], [60.019199, 27.0], [61.986099, 174.0], [71.011703, 166.0], [72.019501, 41.0], [72.769302, 14.0], [73.029602, 41.0], [85.027199, 209.0], [86.029297, 134.0], [87.007103, 99.0], [88.010201, 14.0], [88.753998, 14.0], [89.023003, 614.0], [90.0243, 180.0], [95.015999, 14.0], [97.026604, 27.0], [98.027199, 14.0], [99.007797, 27.0], [101.0233, 186.0], [102.034401, 14.0], [107.035797, 14.0], [111.004898, 27.0], [112.006699, 27.0], [112.679901, 27.0], [113.0233, 999.0], [114.026604, 503.0], [115.034302, 14.0], [117.020401, 14.0], [119.034203, 244.0], [120.0345, 69.0], [125.024696, 14.0], [126.023003, 14.0], [129.0177, 27.0], [130.012497, 14.0], [131.031998, 69.0], [132.039398, 27.0], [143.0354, 27.0], [144.035599, 27.0], [147.029602, 27.0], [149.042206, 27.0], [150.045807, 14.0], [159.028305, 41.0], [160.031204, 27.0], [161.046204, 74.0], [162.050003, 41.0], [179.052994, 184.0], [180.058594, 163.0], [220.054199, 14.0], [380.973602, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 100.105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_E6:scan:1226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352517", "EXTRACTSCAN": "30978", "SCANS": "30978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikd-9845000000-5fc11ad4f09b592c7fe2"}, "peaks": [[52.0485, 103.0], [56.406601, 108.0], [59.013199, 544.0], [71.013298, 352.0], [73.012604, 98.0], [73.029099, 196.0], [85.029297, 331.0], [87.0084, 125.0], [99.045197, 789.0], [101.0242, 790.0], [104.0457, 120.0], [113.0252, 170.0], [113.0979, 111.0], [115.0765, 456.0], [117.108902, 115.0], [125.097, 177.0], [139.077103, 130.0], [141.092697, 126.0], [147.984802, 129.0], [165.092102, 149.0], [191.739807, 132.0], [205.087601, 269.0], [291.180786, 797.0], [293.17569, 286.0], [311.126801, 270.0], [311.187714, 999.0], [311.222412, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Etodolac (delta mass: 62.0007 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:311_1mgmL_neg:scan:1215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352518", "EXTRACTSCAN": "30979", "SCANS": "30979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4159000000-0cea8ca674b5f33a4751"}, "peaks": [[54.1064, 60.0], [55.2616, 67.0], [58.239201, 62.0], [64.020897, 52.0], [64.275101, 60.0], [67.912201, 56.0], [84.110603, 62.0], [86.856102, 56.0], [91.621101, 55.0], [100.366699, 58.0], [113.743797, 55.0], [126.219498, 58.0], [161.783997, 58.0], [222.226303, 152.0], [244.097504, 158.0], [274.144989, 79.0], [286.146301, 60.0], [288.124207, 168.0], [304.155914, 999.0], [348.142609, 67.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 190.0858 Da; putative annotation: N/A; putative formula: C9H10N4O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep1:scan:592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352519", "EXTRACTSCAN": "30980", "SCANS": "30980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-9372000000-cb38cd60857838d416d0"}, "peaks": [[51.420101, 90.0], [56.412899, 77.0], [59.012699, 217.0], [68.679298, 89.0], [70.415298, 90.0], [71.012604, 256.0], [72.991898, 246.0], [73.028198, 134.0], [75.0075, 240.0], [78.494003, 75.0], [80.751503, 82.0], [83.012604, 165.0], [83.049202, 97.0], [83.310699, 88.0], [85.028397, 600.0], [87.0075, 278.0], [87.983803, 85.0], [89.023201, 97.0], [95.012604, 137.0], [96.544998, 81.0], [99.007599, 304.0], [101.023399, 147.0], [111.007698, 121.0], [112.015602, 123.0], [113.023399, 361.0], [127.039001, 379.0], [129.018295, 86.0], [175.734802, 80.0], [189.040298, 157.0], [202.071594, 143.0], [207.085205, 108.0], [214.2155, 83.0], [217.485306, 430.0], [217.498306, 999.0], [232.136795, 85.0], [247.129501, 880.0], [274.049103, 96.0], [275.077209, 285.0], [305.088013, 104.0], [331.151794, 687.0], [367.124603, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 40.0 eV (delta mass: 618.1997 Da; putative annotation: N/A; putative formula: C28H34N4O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_2:scan:2098", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352520", "EXTRACTSCAN": "30981", "SCANS": "30981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-0000259400-231adc00f07aafea7767"}, "peaks": [[89.022301, 11.0], [119.034401, 22.0], [143.034195, 10.0], [145.093002, 14.0], [161.045898, 18.0], [179.056396, 122.0], [221.067795, 213.0], [305.076691, 15.0], [323.098297, 16.0], [332.093414, 16.0], [341.106201, 48.0], [383.117615, 133.0], [413.125305, 94.0], [425.130615, 33.0], [434.124115, 24.0], [434.140411, 18.0], [485.146912, 114.0], [485.650604, 73.0], [494.154785, 112.0], [494.656586, 13.0], [503.161591, 19.0], [515.160278, 159.0], [545.172974, 192.0], [566.182373, 89.0], [575.17688, 76.0], [575.683716, 21.0], [596.186523, 450.0], [596.693115, 160.0], [647.20697, 172.0], [647.719727, 44.0], [648.218018, 29.0], [656.209595, 258.0], [656.702209, 44.0], [665.215271, 126.0], [675.628479, 37.0], [677.216187, 999.0], [677.716187, 324.0], [689.21228, 38.0], [707.227905, 245.0], [707.252625, 92.0], [708.241699, 35.0], [728.232422, 206.0], [728.737305, 86.0], [737.195312, 23.0], [737.238281, 258.0], [737.726807, 55.0], [767.20813, 32.0], [797.552307, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-MANNOSAMINE (delta mass: 160.0905 Da; putative annotation: N/A; putative formula: C4H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep3:scan:2549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352521", "EXTRACTSCAN": "30982", "SCANS": "30982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4397000000-4878c9e476d8a17cbd0f"}, "peaks": [[57.033501, 124.0], [59.012798, 220.0], [72.992104, 108.0], [73.028503, 186.0], [80.964203, 115.0], [82.028801, 265.0], [85.028503, 83.0], [87.007797, 94.0], [87.044098, 82.0], [95.049202, 72.0], [113.059898, 68.0], [123.044502, 60.0], [125.023399, 65.0], [135.080704, 61.0], [149.096603, 67.0], [173.096695, 73.0], [175.112, 170.0], [177.091705, 76.0], [189.091507, 71.0], [189.127899, 115.0], [191.107605, 95.0], [205.123001, 119.0], [205.159805, 67.0], [207.138397, 120.0], [217.087006, 68.0], [217.123398, 113.0], [218.1185, 63.0], [219.102905, 123.0], [219.138702, 82.0], [230.118393, 100.0], [231.139206, 113.0], [233.1185, 84.0], [249.113602, 88.0], [249.150101, 198.0], [251.129105, 99.0], [251.1651, 82.0], [261.113708, 67.0], [263.093597, 64.0], [277.144806, 63.0], [293.1026, 67.0], [293.140503, 315.0], [293.176392, 85.0], [295.118805, 189.0], [295.155701, 156.0], [306.134888, 131.0], [337.094391, 263.0], [337.129791, 999.0], [337.165588, 470.0], [338.131012, 207.0], [338.167114, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 236.1593 Da; putative annotation: N/A; putative formula: C15H24S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:13484", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352522", "EXTRACTSCAN": "30983", "SCANS": "30983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0040-9530010000-6339d82943c09a9a3a8a"}, "peaks": [[57.499298, 43.0], [59.0131, 161.0], [61.987701, 74.0], [68.682701, 59.0], [71.013298, 241.0], [78.985298, 118.0], [79.956902, 65.0], [80.964798, 999.0], [85.029099, 143.0], [87.0084, 307.0], [88.779602, 47.0], [89.0242, 267.0], [89.555199, 55.0], [91.0952, 57.0], [91.913803, 146.0], [93.313797, 65.0], [94.980598, 207.0], [101.0242, 190.0], [108.985298, 57.0], [109.857803, 59.0], [110.518898, 57.0], [113.0243, 239.0], [122.975197, 59.0], [125.0243, 79.0], [131.0354, 55.0], [133.403702, 55.0], [136.990799, 55.0], [142.518799, 57.0], [144.395798, 55.0], [147.7267, 53.0], [148.990799, 133.0], [152.986298, 124.0], [159.390793, 62.0], [163.859802, 56.0], [164.986206, 203.0], [179.055496, 70.0], [225.007599, 301.0], [251.705002, 58.0], [255.232697, 461.0], [269.248413, 268.0], [277.217896, 62.0], [299.043701, 79.0], [341.108612, 133.0], [341.269287, 62.0], [476.251587, 67.0], [577.268127, 478.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 55.9903 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P7_NEG:scan:1597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352523", "EXTRACTSCAN": "30984", "SCANS": "30984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ia-9702000000-57c135b0f05325af108e"}, "peaks": [[52.066101, 106.0], [52.656101, 117.0], [53.582802, 109.0], [54.754501, 112.0], [59.0126, 999.0], [69.207802, 132.0], [70.638496, 307.0], [71.012398, 487.0], [72.9916, 127.0], [85.028603, 144.0], [87.007599, 307.0], [89.023102, 555.0], [99.3283, 111.0], [100.8405, 131.0], [101.0233, 192.0], [106.065102, 134.0], [113.022903, 230.0], [122.835098, 119.0], [124.038803, 222.0], [124.075302, 333.0], [139.002396, 158.0], [142.690201, 130.0], [152.034103, 382.0], [152.070007, 124.0], [163.073502, 119.0], [188.000397, 133.0], [196.060806, 733.0], [274.398895, 113.0], [376.087585, 487.0], [376.12619, 325.0], [438.124786, 191.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 114.0223 Da; putative annotation: N/A; putative formula: C7H2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_66:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352524", "EXTRACTSCAN": "30985", "SCANS": "30985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-8cb49cea217ff67b708c"}, "peaks": [[57.0341, 308.0], [57.192299, 169.0], [59.013302, 362.0], [60.360802, 159.0], [62.316299, 157.0], [63.9617, 155.0], [69.034203, 212.0], [71.013496, 208.0], [72.992798, 175.0], [73.0289, 170.0], [74.422203, 156.0], [80.964798, 288.0], [85.029198, 339.0], [87.008102, 999.0], [96.959602, 332.0], [99.0084, 205.0], [109.859398, 167.0], [111.045403, 186.0], [112.039902, 300.0], [113.0243, 173.0], [124.040497, 183.0], [136.076996, 193.0], [146.447998, 243.0], [146.458298, 277.0], [146.479706, 348.0], [146.489594, 210.0], [146.791794, 176.0], [149.060196, 213.0], [161.096695, 280.0], [187.0755, 195.0], [187.112396, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 199.11 Da; putative annotation: N/A; putative formula: C12H13N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_04:scan:1024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352525", "EXTRACTSCAN": "30986", "SCANS": "30986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1590000000-997bf61aeb2c3c638951"}, "peaks": [[55.019699, 11.0], [59.014702, 82.0], [71.014503, 74.0], [80.965103, 14.0], [85.030197, 21.0], [89.023804, 146.0], [99.011497, 15.0], [112.026604, 16.0], [112.039398, 52.0], [113.025597, 40.0], [118.065598, 17.0], [119.047897, 17.0], [123.042702, 17.0], [124.026703, 59.0], [124.0355, 72.0], [127.040199, 17.0], [127.0495, 34.0], [130.087799, 56.0], [146.060303, 46.0], [147.045395, 37.0], [156.100693, 33.0], [160.076401, 29.0], [165.056503, 83.0], [166.0578, 88.0], [171.013596, 20.0], [183.066605, 26.0], [188.107193, 83.0], [189.020203, 110.0], [190.018997, 262.0], [200.061295, 22.0], [200.074203, 32.0], [200.093704, 59.0], [200.134796, 22.0], [203.082397, 204.0], [215.084, 355.0], [215.1026, 11.0], [216.104797, 67.0], [219.052002, 34.0], [230.103394, 87.0], [231.116699, 69.0], [248.123993, 36.0], [257.097809, 73.0], [274.037415, 13.0], [274.09549, 38.0], [274.120514, 999.0], [424.22171, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 187.0646 Da; putative annotation: N/A; putative formula: C11H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "380.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352526", "EXTRACTSCAN": "30987", "SCANS": "30987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-7968000000-f5675f020de9a8797704"}, "peaks": [[57.0336, 192.0], [59.012901, 479.0], [71.013, 220.0], [72.992104, 480.0], [73.028503, 305.0], [80.964302, 186.0], [85.028503, 347.0], [86.023903, 165.0], [87.007797, 194.0], [95.0495, 165.0], [97.028801, 171.0], [99.007896, 208.0], [100.039497, 299.0], [101.023499, 191.0], [109.028702, 261.0], [110.024002, 154.0], [112.039703, 339.0], [113.023697, 288.0], [124.039398, 227.0], [135.080994, 174.0], [137.059906, 203.0], [138.055298, 279.0], [147.080704, 146.0], [150.055603, 179.0], [161.096893, 208.0], [163.0401, 173.0], [187.112595, 344.0], [189.091599, 210.0], [191.071503, 149.0], [203.107697, 380.0], [204.066696, 146.0], [210.474304, 242.0], [230.118896, 259.0], [231.102203, 225.0], [231.139099, 164.0], [247.097198, 172.0], [247.133698, 169.0], [249.1129, 243.0], [291.136597, 172.0], [292.1185, 156.0], [293.103485, 273.0], [318.098602, 192.0], [336.109985, 236.0], [337.093811, 363.0], [337.129913, 229.0], [379.068207, 374.0], [379.108795, 999.0], [379.141602, 220.0], [380.101288, 680.0], [380.138611, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 822.3841 Da; putative annotation: N/A; putative formula: C46H54N4O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "973.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:6380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352527", "EXTRACTSCAN": "30988", "SCANS": "30988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7916102105-1a430a628ee3936d586c"}, "peaks": [[67.525398, 99.0], [70.561203, 104.0], [71.012901, 334.0], [72.187302, 98.0], [75.921204, 87.0], [81.254997, 89.0], [85.028801, 115.0], [89.023399, 319.0], [90.462997, 99.0], [93.024101, 109.0], [101.023499, 423.0], [103.913597, 102.0], [109.258301, 104.0], [111.957497, 95.0], [112.985001, 161.0], [113.023598, 280.0], [117.418503, 103.0], [119.033897, 124.0], [120.380997, 97.0], [123.376404, 109.0], [133.041901, 103.0], [161.045197, 142.0], [211.970306, 107.0], [252.298599, 99.0], [283.354706, 109.0], [300.593109, 102.0], [303.481903, 145.0], [303.503906, 499.0], [303.525696, 115.0], [325.202393, 139.0], [368.795197, 128.0], [381.282196, 119.0], [442.681305, 103.0], [467.303497, 124.0], [504.270905, 120.0], [629.354797, 311.0], [693.657776, 112.0], [791.406189, 225.0], [937.467773, 999.0], [955.496826, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 107.0365 Da; putative annotation: N/A; putative formula: H6N5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060135:scan:383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352528", "EXTRACTSCAN": "30989", "SCANS": "30989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0910000000-4e6f5894a0ec7e5308eb"}, "peaks": [[106.327301, 96.0], [111.573898, 86.0], [113.024101, 426.0], [117.255798, 89.0], [124.036102, 117.0], [124.9776, 82.0], [125.448303, 108.0], [127.281998, 96.0], [131.449707, 88.0], [131.471207, 100.0], [131.477997, 126.0], [131.487305, 194.0], [131.494202, 186.0], [131.500397, 280.0], [131.503998, 287.0], [131.512207, 244.0], [131.518799, 250.0], [131.532196, 134.0], [131.537003, 150.0], [131.575302, 76.0], [131.577301, 76.0], [131.595901, 140.0], [139.948395, 111.0], [157.993698, 91.0], [170.144196, 100.0], [173.473206, 92.0], [175.024307, 999.0], [178.757599, 84.0], [180.633408, 96.0], [182.886093, 94.0], [190.145599, 100.0], [198.663895, 110.0], [204.834702, 85.0], [207.723495, 83.0], [210.964905, 107.0], [214.349899, 95.0], [259.107391, 216.0], [291.518005, 93.0], [295.864502, 82.0], [338.929901, 85.0], [350.634491, 96.0], [417.128387, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 119.0583 Da; putative annotation: N/A; putative formula: C4H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352529", "EXTRACTSCAN": "30990", "SCANS": "30990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-8900000000-1c8a069f3e7171a70dbf"}, "peaks": [[50.5214, 19.0], [59.013199, 233.0], [60.9925, 90.0], [61.549099, 24.0], [61.974899, 20.0], [62.402302, 22.0], [62.543999, 22.0], [62.900799, 21.0], [64.2938, 25.0], [65.1521, 22.0], [71.013298, 162.0], [78.958603, 33.0], [88.040001, 577.0], [88.042702, 30.0], [88.987701, 999.0], [88.990402, 31.0], [89.024101, 280.0], [91.914902, 27.0], [96.969299, 266.0], [101.024399, 112.0], [103.920303, 66.0], [104.035301, 45.0], [112.188797, 24.0], [113.024597, 30.0], [113.035599, 292.0], [114.019699, 94.0], [115.0037, 39.0], [115.311996, 28.0], [118.050903, 59.0], [119.034798, 65.0], [121.117104, 27.0], [126.810501, 24.0], [131.035294, 32.0], [131.046005, 881.0], [132.030106, 881.0], [132.035202, 35.0], [132.066895, 82.0], [133.0336, 64.0], [133.087799, 25.0], [148.948395, 28.0], [171.0065, 54.0], [175.732895, 28.0], [179.056, 31.0], [188.894608, 25.0], [232.849396, 33.0], [250.859604, 42.0], [267.943909, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indomethacin (delta mass: 193.182 Da; putative annotation: N/A; putative formula: C13H23N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.252000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D001d0:scan:2353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352530", "EXTRACTSCAN": "30991", "SCANS": "30991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-1420790000-9e2b3f7a002f2ceb7fd1"}, "peaks": [[54.855701, 60.0], [59.3918, 52.0], [80.134499, 52.0], [97.838799, 61.0], [105.196098, 54.0], [106.065102, 193.0], [108.768501, 62.0], [115.150497, 62.0], [116.927597, 74.0], [118.725899, 64.0], [134.059998, 198.0], [135.606796, 66.0], [215.432495, 59.0], [220.621399, 68.0], [239.120102, 114.0], [253.135696, 106.0], [330.961212, 68.0], [338.059906, 58.0], [475.212402, 138.0], [476.221497, 139.0], [490.23819, 948.0], [505.262207, 999.0], [506.262604, 121.0], [545.942993, 67.0], [549.248474, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 132.0434 Da; putative annotation: N/A; putative formula: C6H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.30.LWS1_neg:scan:3384", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352531", "EXTRACTSCAN": "30992", "SCANS": "30992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1390100000-466b14a329341e2b1382"}, "peaks": [[89.024002, 144.0], [101.024696, 28.0], [113.023499, 11.0], [125.0242, 52.0], [131.034698, 17.0], [133.066193, 119.0], [149.045395, 182.0], [191.056595, 24.0], [233.067001, 29.0], [293.087708, 999.0], [294.091492, 113.0], [295.093597, 26.0], [413.134705, 13.0], [427.160309, 128.0], [428.164398, 42.0], [429.168701, 12.0], [473.168915, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 2.965 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:011_QC:scan:2482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352532", "EXTRACTSCAN": "30993", "SCANS": "30993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-5900000000-a6dbe71deaa6d547d6c9"}, "peaks": [[55.248699, 21.0], [61.673801, 29.0], [63.2351, 26.0], [85.493599, 23.0], [85.946404, 46.0], [93.034203, 25.0], [94.037804, 35.0], [99.926003, 999.0], [100.933899, 80.0], [106.020401, 24.0], [108.1763, 23.0], [115.920403, 664.0], [116.928497, 658.0], [128.871094, 32.0], [129.878998, 217.0], [129.936096, 31.0], [136.8629, 34.0], [141.338394, 28.0], [143.898895, 169.0], [155.946503, 33.0], [173.830704, 47.0], [173.9095, 70.0], [173.995697, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 912.5092 Da; putative annotation: N/A; putative formula: C61H64N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1091.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352533", "EXTRACTSCAN": "30994", "SCANS": "30994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-3960000030-175d56b1822d1222d23d"}, "peaks": [[85.028503, 149.0], [89.0233, 390.0], [97.0093, 124.0], [101.023399, 352.0], [113.023598, 460.0], [119.033997, 154.0], [143.033493, 142.0], [144.179001, 119.0], [161.044098, 140.0], [179.056793, 171.0], [218.877899, 999.0], [285.66449, 143.0], [325.186615, 161.0], [433.705811, 155.0], [883.505676, 607.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-Oxobenzo[cd]indol-1(2H)-yl)acetic acid (delta mass: 80.9585 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:5933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352534", "EXTRACTSCAN": "30995", "SCANS": "30995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4390000000-87812af192cfe489092d"}, "peaks": [[51.051701, 45.0], [53.364399, 49.0], [54.508099, 50.0], [61.776501, 52.0], [64.034103, 52.0], [65.246101, 57.0], [65.472, 53.0], [68.364899, 58.0], [70.496902, 54.0], [84.811401, 64.0], [86.358002, 60.0], [87.008499, 69.0], [88.012299, 60.0], [89.641602, 61.0], [91.914101, 183.0], [92.3853, 54.0], [101.060501, 63.0], [104.789803, 59.0], [107.803596, 57.0], [125.533302, 58.0], [129.224396, 61.0], [174.572601, 68.0], [175.039902, 83.0], [186.141098, 68.0], [191.035507, 134.0], [207.029694, 95.0], [209.319, 56.0], [212.736496, 71.0], [221.009201, 63.0], [226.057907, 62.0], [235.025101, 141.0], [240.050903, 66.0], [260.053711, 67.0], [263.019592, 999.0], [264.02301, 185.0], [281.144287, 78.0], [307.010406, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 61.9897 Da; putative annotation: N/A; putative formula: C3H-2N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_038:scan:1791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352535", "EXTRACTSCAN": "30996", "SCANS": "30996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c0a-8900000000-83fa0a1bbc57e54c6b71"}, "peaks": [[57.033401, 601.0], [59.012699, 999.0], [69.033501, 259.0], [71.012703, 375.0], [72.991997, 815.0], [73.028198, 381.0], [75.007797, 307.0], [83.049599, 245.0], [85.028503, 398.0], [87.007301, 992.0], [87.043602, 323.0], [95.049202, 203.0], [96.958504, 510.0], [97.028603, 252.0], [99.007401, 197.0], [99.0438, 385.0], [107.047699, 226.0], [109.0644, 223.0], [111.007797, 316.0], [111.042999, 446.0], [113.022797, 461.0], [115.037903, 182.0], [116.927299, 315.0], [121.064598, 246.0], [123.042999, 303.0], [123.079903, 221.0], [125.023598, 322.0], [125.059898, 307.0], [127.037804, 263.0], [129.053101, 246.0], [135.082001, 280.0], [137.059296, 205.0], [137.094803, 248.0], [139.038498, 186.0], [139.074402, 284.0], [147.079498, 324.0], [149.059601, 194.0], [149.095596, 194.0], [151.039001, 226.0], [151.074905, 345.0], [153.055801, 201.0], [163.075195, 214.0], [165.089798, 202.0], [177.090393, 231.0], [179.070999, 288.0], [179.106003, 204.0], [191.143295, 244.0], [217.121201, 328.0], [235.133606, 251.0], [349.108795, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 806.5839 Da; putative annotation: N/A; putative formula: C51H70N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "985.640000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SPC-WM_n:scan:6413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352536", "EXTRACTSCAN": "30997", "SCANS": "30997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-3911000000-3fccc198ce6d6b9cd1f9"}, "peaks": [[85.028603, 171.0], [89.023697, 999.0], [100.933197, 92.0], [101.023399, 854.0], [112.193199, 90.0], [113.023598, 638.0], [114.027298, 139.0], [115.920998, 154.0], [119.034203, 185.0], [131.035202, 86.0], [143.034805, 126.0], [161.0457, 142.0], [162.860703, 108.0], [179.056595, 107.0], [221.067307, 157.0], [250.947906, 96.0], [274.002197, 102.0], [277.468292, 90.0], [305.032898, 280.0], [384.938293, 103.0], [661.630676, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 65.0171 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_F10:scan:905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352537", "EXTRACTSCAN": "30998", "SCANS": "30998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5950000000-bff2bc351d5daa62adcc"}, "peaks": [[51.372601, 26.0], [57.4884, 25.0], [57.664299, 26.0], [63.356899, 25.0], [63.376301, 30.0], [68.995697, 64.0], [71.436302, 34.0], [76.846397, 25.0], [79.957497, 244.0], [80.965302, 282.0], [82.0299, 143.0], [92.050697, 926.0], [96.959999, 169.0], [109.040497, 36.0], [112.985802, 26.0], [121.547096, 28.0], [122.024902, 176.0], [123.0327, 65.0], [124.007599, 513.0], [127.237701, 29.0], [134.025406, 40.0], [136.040604, 830.0], [138.056503, 449.0], [139.0522, 192.0], [147.092896, 36.0], [148.041107, 207.0], [150.056198, 34.0], [152.672699, 30.0], [159.584702, 26.0], [181.038406, 44.0], [186.023499, 26.0], [196.061905, 638.0], [200.033707, 29.0], [204.1147, 66.0], [218.0121, 42.0], [232.063904, 42.0], [232.109299, 68.0], [248.103195, 58.0], [276.01889, 483.0], [276.055511, 349.0], [276.098785, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-carboxamide, 1-pentyl-N-(phenylmethyl)- (delta mass: 9.9477 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_113NEG:scan:3086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352538", "EXTRACTSCAN": "30999", "SCANS": "30999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-2900000000-8271306d31424838248d"}, "peaks": [[57.171001, 94.0], [60.677101, 80.0], [62.7173, 107.0], [65.243103, 83.0], [86.081802, 111.0], [90.461899, 85.0], [95.938004, 91.0], [102.456703, 90.0], [102.933998, 126.0], [116.047401, 999.0], [125.007401, 350.0], [126.015198, 117.0], [128.042007, 128.0], [138.945496, 77.0], [142.063004, 148.0], [173.474594, 120.0], [175.093994, 87.0], [273.385101, 110.0], [301.17749, 87.0], [311.294891, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL INDOLE-3-ACETATE (delta mass: 157.9894 Da; putative annotation: N/A; putative formula: C3H2N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:7-1:scan:675", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352539", "EXTRACTSCAN": "31000", "SCANS": "31000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0190000000-017c0cf8bf623374afa3"}, "peaks": [[59.013901, 70.0], [90.971298, 16.0], [116.050697, 26.0], [132.982407, 29.0], [142.065994, 25.0], [174.992294, 92.0], [188.071793, 76.0], [244.029099, 191.0], [258.045197, 27.0], [260.060913, 15.0], [286.039886, 999.0], [346.060608, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glyceraldehyde (delta mass: 49.0319 Da; putative annotation: N/A; putative formula: C4H3NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "138.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352540", "EXTRACTSCAN": "31001", "SCANS": "31001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8900000000-a52ae456708234fe5a3b"}, "peaks": [[36.9673, 33.0], [40.017502, 28.0], [41.0149, 33.0], [41.997299, 165.0], [43.017101, 33.0], [45.991501, 66.0], [46.493198, 28.0], [47.6348, 28.0], [50.001999, 28.0], [52.017399, 28.0], [58.029202, 99.0], [59.014, 33.0], [60.0191, 28.0], [61.9893, 33.0], [63.9622, 28.0], [65.036697, 33.0], [65.640999, 28.0], [66.033302, 132.0], [67.019096, 33.0], [68.014503, 28.0], [69.031197, 33.0], [71.015099, 28.0], [76.9664, 66.0], [77.9646, 66.0], [79.019203, 66.0], [79.952698, 132.0], [81.021797, 28.0], [82.029404, 33.0], [92.048897, 165.0], [93.019501, 66.0], [94.041603, 99.0], [95.974503, 33.0], [96.959999, 66.0], [100.928497, 28.0], [105.019897, 28.0], [106.002998, 33.0], [107.035698, 99.0], [108.044197, 999.0], [109.020798, 28.0], [109.570297, 28.0], [110.056297, 28.0], [111.037399, 28.0], [120.0467, 132.0], [120.961502, 28.0], [122.022598, 197.0], [123.032204, 28.0], [123.320801, 28.0], [136.036896, 28.0], [137.887207, 28.0], [138.058899, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 225.118 Da; putative annotation: N/A; putative formula: C12H19NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:1469", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352541", "EXTRACTSCAN": "31002", "SCANS": "31002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i29-7940400000-fb32d7ee56b4ddc72645"}, "peaks": [[57.033298, 78.0], [59.012501, 118.0], [66.5261, 51.0], [69.108803, 56.0], [71.012398, 182.0], [72.991699, 161.0], [79.956001, 330.0], [80.963799, 103.0], [85.028099, 385.0], [89.022903, 92.0], [97.432899, 59.0], [108.080498, 69.0], [113.023102, 680.0], [125.528801, 80.0], [126.091202, 438.0], [129.424103, 53.0], [130.065201, 105.0], [130.265106, 61.0], [133.012405, 123.0], [154.996506, 54.0], [175.024796, 55.0], [184.134094, 99.0], [187.2948, 66.0], [196.037704, 93.0], [202.144104, 886.0], [215.857605, 61.0], [331.239197, 92.0], [418.154114, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 15.9439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_C18neg:scan:444", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352542", "EXTRACTSCAN": "31003", "SCANS": "31003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-6900000000-caf82e102b59266d1aa5"}, "peaks": [[57.033199, 28.0], [59.009701, 14.0], [59.012501, 257.0], [69.033096, 16.0], [71.012497, 107.0], [72.9916, 25.0], [73.028099, 25.0], [75.007401, 39.0], [81.033096, 38.0], [83.012199, 31.0], [85.028099, 405.0], [86.031403, 21.0], [87.007401, 57.0], [89.023003, 153.0], [93.033203, 66.0], [97.028099, 43.0], [99.007202, 12.0], [99.043701, 23.0], [101.022903, 24.0], [109.028099, 21.0], [111.043701, 26.0], [127.039001, 60.0], [129.018097, 16.0], [131.033905, 99.0], [161.044693, 170.0], [162.048096, 18.0], [171.029404, 15.0], [173.044998, 23.0], [179.055298, 179.0], [180.059006, 15.0], [191.055405, 999.0], [192.059204, 67.0], [193.059799, 14.0], [195.049393, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 114.0683 Da; putative annotation: N/A; putative formula: C6H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098368_n:scan:819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352543", "EXTRACTSCAN": "31004", "SCANS": "31004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-054o-3980000000-1c34d262c05bbc5f9d03"}, "peaks": [[51.325298, 33.0], [57.201099, 32.0], [59.009998, 51.0], [59.012402, 570.0], [63.550598, 36.0], [80.963699, 40.0], [85.028099, 54.0], [87.539299, 44.0], [96.149696, 47.0], [113.959198, 44.0], [116.220398, 45.0], [123.079903, 226.0], [128.124405, 51.0], [131.070007, 113.0], [141.090897, 643.0], [143.070099, 589.0], [146.081497, 44.0], [147.0439, 44.0], [149.059906, 61.0], [157.0858, 138.0], [185.081299, 217.0], [189.054596, 43.0], [203.091599, 513.0], [209.081497, 101.0], [209.129807, 48.0], [217.017502, 46.0], [259.118591, 135.0], [277.07309, 112.0], [277.129791, 999.0], [277.157806, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 78.0626 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_056:scan:3552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352544", "EXTRACTSCAN": "31005", "SCANS": "31005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9611000000-d27b1e19f0c2a2aaf34b"}, "peaks": [[57.033501, 641.0], [59.012901, 999.0], [71.013, 167.0], [71.0494, 291.0], [72.991798, 341.0], [73.028397, 417.0], [77.047699, 113.0], [80.915901, 127.0], [83.0495, 252.0], [85.028503, 194.0], [87.007301, 391.0], [87.044098, 165.0], [95.0494, 229.0], [96.959, 152.0], [97.028801, 229.0], [97.064796, 208.0], [99.008102, 140.0], [99.044098, 227.0], [109.065201, 206.0], [111.0075, 139.0], [111.043503, 224.0], [111.080299, 161.0], [113.023598, 241.0], [116.9272, 214.0], [121.064903, 174.0], [123.0439, 131.0], [123.0802, 276.0], [125.060303, 246.0], [127.038597, 114.0], [135.080093, 149.0], [137.059998, 120.0], [137.096405, 114.0], [139.076004, 176.0], [149.096298, 212.0], [151.077301, 112.0], [151.111603, 121.0], [161.097595, 127.0], [163.076904, 156.0], [163.110901, 155.0], [177.092606, 122.0], [191.144394, 117.0], [205.122101, 147.0], [243.174103, 123.0], [259.170197, 119.0], [269.193115, 194.0], [287.207092, 183.0], [331.193604, 253.0], [357.199188, 170.0], [375.204193, 224.0], [419.186188, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 60.0896 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Pre:scan:11204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352545", "EXTRACTSCAN": "31006", "SCANS": "31006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-8920000000-5df97da04051cf2c5680"}, "peaks": [[54.9846, 98.0], [55.984299, 93.0], [59.0131, 273.0], [59.076401, 99.0], [60.176102, 107.0], [60.5625, 96.0], [61.108398, 114.0], [71.013298, 268.0], [73.642303, 115.0], [79.908798, 105.0], [87.044899, 197.0], [88.972504, 108.0], [89.024002, 525.0], [91.913399, 270.0], [92.033096, 111.0], [92.0532, 109.0], [99.089996, 118.0], [101.0242, 252.0], [112.985603, 468.0], [113.024597, 188.0], [119.035004, 214.0], [120.884399, 152.0], [123.976097, 113.0], [125.024696, 174.0], [146.8069, 124.0], [169.014603, 152.0], [179.055801, 204.0], [195.139099, 999.0], [239.128799, 388.0], [247.121201, 128.0], [258.867615, 130.0], [289.511108, 140.0], [290.972687, 122.0], [324.366394, 134.0], [345.39801, 119.0], [449.158203, 129.0], [453.670197, 149.0], [563.321106, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 104.0259 Da; putative annotation: N/A; putative formula: C7H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS60_OLD_NEG:scan:2900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352546", "EXTRACTSCAN": "31007", "SCANS": "31007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9200000000-03623873013f964c1e4b"}, "peaks": [[50.855, 73.0], [59.012501, 999.0], [68.996902, 223.0], [69.033203, 246.0], [69.133499, 225.0], [69.137703, 435.0], [71.012703, 419.0], [73.028, 598.0], [75.1996, 66.0], [83.012299, 125.0], [89.022598, 78.0], [92.113297, 75.0], [95.048599, 166.0], [96.777702, 167.0], [96.783203, 84.0], [99.007301, 78.0], [101.023003, 540.0], [107.5056, 85.0], [113.022797, 84.0], [121.027901, 161.0], [123.006798, 77.0], [137.990402, 70.0], [165.517807, 71.0], [182.195496, 68.0], [223.060104, 263.0], [318.345703, 76.0], [344.795685, 75.0], [345.124207, 76.0], [445.172302, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 386.1011 Da; putative annotation: N/A; putative formula: C21H22O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:10:scan:4056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352547", "EXTRACTSCAN": "31008", "SCANS": "31008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n3-2900000000-7ff5d389bb8efda6b746"}, "peaks": [[83.014397, 85.0], [85.030098, 999.0], [99.046303, 46.0], [108.023499, 58.0], [111.010002, 271.0], [112.987, 63.0], [118.545502, 42.0], [123.046204, 180.0], [127.040703, 299.0], [129.020096, 255.0], [134.037796, 334.0], [147.030899, 61.0], [152.010498, 59.0], [166.923096, 44.0], [167.033493, 698.0], [171.028397, 49.0], [173.007004, 52.0], [175.0383, 262.0], [178.024704, 44.0], [192.220306, 50.0], [193.049301, 671.0], [235.0625, 219.0], [261.07489, 71.0], [298.994507, 50.0], [329.0896, 55.0], [436.252594, 46.0], [471.540802, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 150.2038 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089784:OMICS_IM102_FM_2d_Lipid_3_019_NEG_150mm_NC_12May15_Polaroid_14-12-16:scan:2881", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352548", "EXTRACTSCAN": "31009", "SCANS": "31009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0010900000-fbf319dea54ff2548b20"}, "peaks": [[227.060104, 45.0], [237.2258, 14.0], [255.326202, 34.0], [269.488312, 19.0], [282.945801, 32.0], [284.025299, 36.0], [285.012909, 23.0], [357.163391, 55.0], [379.161499, 16.0], [409.289398, 24.0], [425.207306, 30.0], [431.629089, 19.0], [434.934387, 45.0], [436.073212, 22.0], [445.459595, 69.0], [446.494385, 102.0], [447.377686, 999.0], [448.349701, 79.0], [449.828094, 12.0], [462.948212, 33.0], [464.178894, 16.0], [466.354614, 52.0], [476.370911, 34.0], [491.229187, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 690.6797 Da; putative annotation: N/A; putative formula: C48H86N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "869.736000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:918_SFG-WM_n:scan:6684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352549", "EXTRACTSCAN": "31010", "SCANS": "31010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-9ce256530acff4ea6a23"}, "peaks": [[83.012901, 32.0], [85.028397, 76.0], [85.048798, 19.0], [87.007599, 48.0], [89.017097, 37.0], [89.023399, 999.0], [90.026497, 61.0], [95.012703, 52.0], [101.023399, 861.0], [101.031097, 28.0], [101.775902, 18.0], [102.026604, 61.0], [106.714996, 18.0], [113.023399, 418.0], [114.026497, 48.0], [119.033997, 247.0], [131.033707, 55.0], [143.034103, 66.0], [149.044205, 23.0], [152.994797, 40.0], [161.044601, 71.0], [162.047607, 23.0], [179.055099, 47.0], [255.396805, 20.0], [305.0383, 50.0], [379.358398, 37.0], [380.357513, 37.0], [404.388397, 35.0], [405.392914, 36.0], [406.022491, 21.0], [468.473114, 21.0], [472.556885, 20.0], [516.831726, 25.0], [660.63678, 39.0], [661.632385, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 201.0662 Da; putative annotation: N/A; putative formula: C7H12N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:4717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352550", "EXTRACTSCAN": "31011", "SCANS": "31011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6940000000-89895d6d7ae1c572628e"}, "peaks": [[41.995602, 85.0], [45.000198, 73.0], [55.0205, 73.0], [56.994499, 73.0], [59.009899, 338.0], [71.011803, 254.0], [73.027298, 338.0], [81.033401, 85.0], [83.010002, 254.0], [86.747803, 73.0], [89.021698, 254.0], [95.015999, 85.0], [97.0252, 338.0], [97.597801, 73.0], [99.0401, 73.0], [100.037003, 731.0], [101.0205, 999.0], [101.662804, 73.0], [109.025398, 73.0], [112.038002, 169.0], [113.024902, 169.0], [115.035797, 73.0], [115.830101, 73.0], [119.0327, 169.0], [125.039001, 73.0], [128.033096, 169.0], [129.019302, 169.0], [133.079895, 73.0], [140.0327, 73.0], [142.045593, 85.0], [143.035507, 85.0], [166.042496, 73.0], [177.033401, 73.0], [190.011993, 73.0], [200.058105, 73.0], [202.070801, 338.0], [202.808594, 73.0], [220.087601, 73.0], [248.960999, 85.0], [254.087296, 73.0], [262.095306, 870.0], [262.562012, 73.0], [265.755188, 73.0], [269.714996, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 45.2195 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060079:scan:7090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352551", "EXTRACTSCAN": "31012", "SCANS": "31012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0930000000-68cf5ef09fdef7d01e51"}, "peaks": [[126.685204, 120.0], [144.099304, 122.0], [160.966797, 103.0], [165.077698, 132.0], [171.995895, 137.0], [185.997299, 195.0], [187.9319, 191.0], [189.166107, 999.0], [190.174805, 246.0], [195.035706, 162.0], [205.192596, 419.0], [215.130997, 240.0], [232.911301, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 628.5637 Da; putative annotation: N/A; putative formula: C38H76O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "807.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P5_B9_299:scan:2888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352552", "EXTRACTSCAN": "31013", "SCANS": "31013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9620701000-d074b468b09274026ce0"}, "peaks": [[55.018002, 109.0], [59.013, 424.0], [61.847801, 96.0], [68.834801, 88.0], [71.013298, 240.0], [72.2883, 83.0], [72.788803, 101.0], [85.029297, 114.0], [101.0243, 408.0], [111.588203, 96.0], [113.023903, 102.0], [116.841499, 93.0], [161.046204, 168.0], [222.147903, 103.0], [242.185394, 104.0], [267.364899, 110.0], [403.306091, 999.0], [624.653076, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 219.1284 Da; putative annotation: N/A; putative formula: C12H18N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ga.ve._1-E,1_01_16850:scan:783", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352553", "EXTRACTSCAN": "31014", "SCANS": "31014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0981000000-52d132670ab0c3cb1af5"}, "peaks": [[52.075298, 72.0], [63.475101, 56.0], [72.409302, 72.0], [101.0242, 81.0], [109.032997, 56.0], [113.0233, 999.0], [114.028801, 52.0], [114.998398, 175.0], [127.039001, 53.0], [129.015701, 55.0], [143.036697, 74.0], [145.404099, 61.0], [157.013397, 93.0], [161.0401, 174.0], [165.673599, 51.0], [167.026901, 81.0], [175.027206, 127.0], [175.953293, 52.0], [192.024796, 58.0], [195.078995, 56.0], [201.037598, 52.0], [203.038101, 96.0], [205.152893, 53.0], [206.118393, 61.0], [209.150803, 352.0], [210.156097, 184.0], [211.035904, 55.0], [219.0345, 70.0], [221.108505, 127.0], [227.069397, 62.0], [231.025497, 180.0], [232.036407, 51.0], [235.058395, 65.0], [245.117004, 51.0], [254.020203, 178.0], [255.079605, 51.0], [256.034485, 56.0], [263.159302, 113.0], [264.137787, 71.0], [279.076202, 57.0], [287.042694, 65.0], [297.047211, 55.0], [305.175995, 53.0], [309.030396, 77.0], [310.087402, 53.0], [311.118011, 53.0], [315.111115, 53.0], [371.204498, 141.0], [429.241486, 52.0], [547.243225, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 481.4495 Da; putative annotation: N/A; putative formula: C30H59NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.485000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep3:scan:4381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352554", "EXTRACTSCAN": "31015", "SCANS": "31015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mr-9440003000-a52bdb3e99d9148b9dd9"}, "peaks": [[50.723499, 72.0], [55.376301, 69.0], [56.244499, 75.0], [57.0331, 71.0], [58.3144, 72.0], [59.0126, 281.0], [60.957298, 93.0], [63.535702, 91.0], [71.012604, 745.0], [72.991997, 180.0], [75.0075, 152.0], [79.559097, 81.0], [82.9095, 76.0], [85.028297, 500.0], [87.0075, 333.0], [89.023102, 161.0], [113.0233, 974.0], [124.007797, 103.0], [128.450699, 85.0], [150.106506, 79.0], [169.158905, 97.0], [173.918396, 114.0], [175.024002, 100.0], [216.370407, 902.0], [216.383896, 648.0], [256.443787, 93.0], [313.017487, 84.0], [370.392303, 90.0], [391.833893, 86.0], [498.452911, 104.0], [554.684814, 91.0], [604.856079, 85.0], [674.485413, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.669 Da; putative annotation: N/A; putative formula: C36H80N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.725000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:806_SPC-WM_n:scan:6662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352555", "EXTRACTSCAN": "31016", "SCANS": "31016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5910000000-fea79f948aee90a08551"}, "peaks": [[76.153099, 40.0], [85.028801, 43.0], [89.017899, 64.0], [89.023697, 999.0], [95.0131, 54.0], [101.023598, 833.0], [102.026299, 47.0], [103.643303, 35.0], [113.023598, 396.0], [114.026802, 59.0], [118.125, 36.0], [119.033897, 251.0], [125.0233, 37.0], [131.034393, 70.0], [141.288696, 34.0], [143.033905, 86.0], [161.045197, 96.0], [162.9599, 34.0], [179.055695, 53.0], [184.243607, 36.0], [212.235703, 219.0], [212.261002, 92.0], [218.877502, 33.0], [305.058105, 39.0], [354.343506, 52.0], [575.12262, 41.0], [635.624512, 167.0], [693.948914, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 338.2452 Da; putative annotation: N/A; putative formula: C20H34O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352556", "EXTRACTSCAN": "31017", "SCANS": "31017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-9701070000-21252ec9e798eefbe553"}, "peaks": [[71.012199, 201.0], [75.007301, 563.0], [78.394997, 38.0], [78.4291, 45.0], [79.532799, 37.0], [85.028099, 249.0], [87.007401, 207.0], [87.0438, 67.0], [89.023003, 52.0], [97.028503, 40.0], [111.007599, 307.0], [113.022903, 112.0], [126.903801, 127.0], [128.033798, 61.0], [129.018204, 237.0], [149.691406, 44.0], [155.106903, 252.0], [160.1884, 47.0], [161.044601, 54.0], [175.061493, 55.0], [201.529404, 50.0], [217.124405, 45.0], [307.227905, 83.0], [314.551788, 49.0], [337.237213, 71.0], [541.08728, 50.0], [545.294312, 223.0], [563.307617, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 492.3816 Da; putative annotation: N/A; putative formula: C30H52O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "671.438000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22PLUS_NEG:scan:6000", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352557", "EXTRACTSCAN": "31018", "SCANS": "31018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-6690302000-1196bcb51d602762a64a"}, "peaks": [[52.960201, 31.0], [59.013802, 183.0], [65.977303, 29.0], [71.014099, 82.0], [78.959099, 163.0], [89.0242, 187.0], [89.568802, 30.0], [96.969803, 42.0], [101.024696, 117.0], [113.024696, 93.0], [118.259697, 34.0], [119.035004, 123.0], [122.229103, 33.0], [152.995895, 332.0], [179.056305, 79.0], [179.210999, 34.0], [217.750107, 32.0], [252.299103, 28.0], [253.217697, 43.0], [267.196503, 999.0], [311.17099, 41.0], [403.188202, 169.0], [409.34491, 190.0], [421.199799, 83.0], [625.430786, 147.0], [671.400391, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 431.9646 Da; putative annotation: N/A; putative formula: C12H25O-1P9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095344:Wilda Syaharani Neg:scan:161", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352558", "EXTRACTSCAN": "31019", "SCANS": "31019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-3900000000-66e6748c857257801953"}, "peaks": [[59.009102, 112.0], [59.014301, 186.0], [71.014099, 375.0], [75.008202, 144.0], [79.953903, 133.0], [83.013199, 139.0], [85.029099, 411.0], [87.008499, 315.0], [89.0243, 999.0], [93.033501, 199.0], [97.030403, 167.0], [99.011398, 175.0], [101.023697, 447.0], [102.999298, 296.0], [103.008202, 224.0], [108.017303, 105.0], [108.023399, 179.0], [109.028999, 454.0], [110.026398, 105.0], [111.004402, 163.0], [111.012001, 342.0], [113.023903, 387.0], [119.035004, 372.0], [122.038101, 110.0], [123.044098, 246.0], [125.021004, 108.0], [125.028198, 120.0], [129.012802, 119.0], [129.019104, 220.0], [131.030807, 108.0], [135.044098, 368.0], [137.024094, 179.0], [141.016403, 126.0], [149.056793, 107.0], [152.009201, 183.0], [153.017395, 136.0], [161.022797, 506.0], [161.031403, 267.0], [161.046494, 173.0], [167.034393, 161.0], [173.045807, 198.0], [175.022598, 130.0], [177.0242, 99.0], [179.039001, 255.0], [191.021301, 125.0], [191.053406, 381.0], [191.064407, 219.0], [195.052399, 110.0], [215.008102, 137.0], [301.010803, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 45.7469 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.803000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:11:scan:4942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352559", "EXTRACTSCAN": "31020", "SCANS": "31020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8950000000-13330c8072347b50f41c"}, "peaks": [[71.014099, 535.0], [72.993301, 50.0], [79.957802, 47.0], [80.9655, 11.0], [85.030197, 56.0], [87.0093, 34.0], [89.0252, 749.0], [95.014801, 30.0], [101.025497, 228.0], [113.025902, 194.0], [114.057198, 12.0], [119.036003, 151.0], [126.905701, 255.0], [131.035599, 33.0], [143.034607, 37.0], [149.044495, 15.0], [156.894699, 33.0], [161.044601, 41.0], [167.036896, 546.0], [179.054596, 142.0], [224.802994, 999.0], [225.005997, 10.0], [225.087006, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 594.5027 Da; putative annotation: N/A; putative formula: C41H62N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "773.559000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:785_SFG-WM_n:scan:5024", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352560", "EXTRACTSCAN": "31021", "SCANS": "31021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900010000-a3274e616a0956bc9db9"}, "peaks": [[83.012901, 54.0], [85.028397, 101.0], [87.007896, 45.0], [89.023499, 999.0], [89.0289, 20.0], [90.026802, 57.0], [95.012497, 48.0], [101.016296, 44.0], [101.023399, 838.0], [102.026604, 108.0], [113.023399, 361.0], [114.026604, 51.0], [119.033798, 255.0], [131.034897, 55.0], [143.033707, 106.0], [149.044403, 45.0], [161.044601, 70.0], [179.054794, 46.0], [283.262512, 46.0], [284.268402, 32.0], [305.034607, 141.0], [308.296814, 37.0], [309.298004, 31.0], [553.918579, 27.0], [564.534607, 36.0], [565.537781, 164.0], [702.010925, 35.0], [727.581421, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Thr-Gly-Thr (delta mass: 40.0351 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtG353V-08022018-3:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352561", "EXTRACTSCAN": "31022", "SCANS": "31022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-4791000000-f759d9bf198a8325d6e5"}, "peaks": [[57.869999, 70.0], [58.0322, 70.0], [67.0271, 70.0], [74.021896, 286.0], [77.1241, 70.0], [81.997803, 70.0], [84.013199, 70.0], [87.057701, 217.0], [88.063004, 70.0], [97.038597, 70.0], [98.064796, 70.0], [99.280602, 70.0], [109.077301, 70.0], [112.029503, 70.0], [113.076401, 217.0], [114.075302, 70.0], [116.933601, 70.0], [117.6063, 70.0], [118.046097, 140.0], [119.421204, 70.0], [124.040703, 70.0], [125.075798, 70.0], [127.087303, 140.0], [128.123795, 70.0], [128.518799, 70.0], [131.671402, 70.0], [135.052505, 70.0], [140.035706, 70.0], [153.070206, 286.0], [156.076599, 70.0], [157.055206, 70.0], [165.226105, 70.0], [184.111404, 286.0], [215.110107, 140.0], [226.8992, 70.0], [228.100098, 999.0], [229.084, 70.0], [229.847397, 70.0], [231.201996, 70.0], [231.816299, 70.0], [248.902298, 70.0], [254.111801, 70.0], [272.121307, 426.0], [273.149292, 70.0], [274.321686, 70.0], [276.125092, 70.0], [278.416901, 70.0], [280.446411, 70.0], [281.177307, 70.0], [316.159393, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 246.0899 Da; putative annotation: N/A; putative formula: C7H14N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_20:scan:1074", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352562", "EXTRACTSCAN": "31023", "SCANS": "31023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00m0-9640200000-0e256870431de1b825b4"}, "peaks": [[54.4678, 99.0], [54.644798, 94.0], [57.033699, 199.0], [59.012901, 371.0], [64.441002, 118.0], [71.012802, 235.0], [72.992203, 135.0], [73.028397, 281.0], [75.008003, 173.0], [78.957802, 192.0], [79.956398, 169.0], [80.964104, 227.0], [81.033401, 103.0], [83.013, 133.0], [83.0494, 128.0], [85.028503, 268.0], [87.007698, 323.0], [97.028397, 177.0], [99.044403, 139.0], [101.023201, 163.0], [109.064903, 152.0], [110.9748, 146.0], [111.008202, 124.0], [111.044296, 176.0], [112.0392, 98.0], [113.023903, 218.0], [116.927597, 173.0], [123.045097, 197.0], [125.023102, 162.0], [127.0392, 132.0], [137.0233, 108.0], [137.060104, 226.0], [153.018494, 136.0], [160.840805, 151.0], [167.5923, 104.0], [183.066101, 114.0], [199.075699, 129.0], [203.107803, 176.0], [218.9245, 999.0], [223.246307, 116.0], [229.122192, 109.0], [245.082397, 109.0], [259.100891, 108.0], [282.395508, 117.0], [289.144196, 124.0], [303.138, 123.0], [303.171814, 145.0], [439.169495, 138.0], [483.148895, 883.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 422.2303 Da; putative annotation: N/A; putative formula: C23H34O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:5754", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352563", "EXTRACTSCAN": "31024", "SCANS": "31024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8931116000-caa41bc06fe266f98087"}, "peaks": [[56.662102, 77.0], [56.838902, 77.0], [58.4786, 65.0], [59.012798, 261.0], [60.750702, 71.0], [62.708698, 67.0], [65.0448, 64.0], [71.012604, 198.0], [73.028397, 97.0], [76.8106, 68.0], [83.284401, 73.0], [83.707603, 69.0], [84.5401, 64.0], [88.500801, 69.0], [101.023201, 380.0], [113.023399, 68.0], [114.8349, 73.0], [115.039001, 225.0], [116.837898, 72.0], [119.228897, 66.0], [121.588799, 77.0], [126.0578, 75.0], [131.033798, 79.0], [132.584595, 70.0], [152.540298, 78.0], [163.060501, 76.0], [163.535599, 77.0], [177.266296, 63.0], [215.453903, 229.0], [215.468796, 146.0], [279.195892, 174.0], [299.61319, 73.0], [303.505707, 255.0], [368.864807, 72.0], [457.241608, 107.0], [467.135498, 84.0], [515.536011, 77.0], [544.447815, 77.0], [585.289978, 136.0], [603.301392, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 691.1808 Da; putative annotation: N/A; putative formula: C29H35N5O11P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SPC-WM_n:scan:7300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352564", "EXTRACTSCAN": "31025", "SCANS": "31025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5910000000-fdfd15fc64c92ff6ae30"}, "peaks": [[83.976501, 46.0], [85.028801, 72.0], [89.023697, 999.0], [91.675598, 45.0], [101.023697, 823.0], [113.023697, 417.0], [119.034302, 243.0], [131.034897, 48.0], [143.034393, 99.0], [152.153503, 46.0], [161.045197, 86.0], [179.055099, 50.0], [212.247101, 389.0], [305.031006, 84.0], [662.64209, 167.0], [718.635193, 59.0], [850.460693, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7,8-Trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-9-carboxylic acid (delta mass: 108.0213 Da; putative annotation: N/A; putative formula: C6H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060112:scan:990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352565", "EXTRACTSCAN": "31026", "SCANS": "31026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0290000000-229ceddfd4269fddcc67"}, "peaks": [[125.0243, 113.0], [131.498199, 14.0], [137.024307, 59.0], [159.044907, 10.0], [169.014008, 133.0], [177.055496, 27.0], [201.055405, 25.0], [217.0504, 16.0], [219.065903, 278.0], [220.069107, 13.0], [233.044907, 52.0], [245.045105, 85.0], [263.055786, 999.0], [264.059296, 49.0], [277.034088, 17.0], [371.075714, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 1024.3253 Da; putative annotation: N/A; putative formula: C54H56N8O5S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1203.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096946_n:scan:170", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352566", "EXTRACTSCAN": "31027", "SCANS": "31027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9200000000-422802542b36f263e57a"}, "peaks": [[53.084202, 18.0], [59.012299, 52.0], [65.570198, 17.0], [71.012299, 96.0], [71.746399, 17.0], [73.028, 74.0], [78.957497, 177.0], [79.557404, 17.0], [83.012299, 24.0], [89.023003, 61.0], [96.958603, 999.0], [96.968102, 685.0], [96.974503, 41.0], [97.028, 28.0], [101.023102, 149.0], [113.023201, 32.0], [119.033501, 44.0], [143.0336, 50.0], [149.468307, 27.0], [161.044296, 141.0], [167.020401, 32.0], [169.719498, 22.0], [179.055206, 64.0], [201.076294, 25.0], [208.108093, 21.0], [219.088104, 22.0], [221.065796, 107.0], [260.071899, 22.0], [260.098907, 22.0], [346.845001, 21.0], [954.148071, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-OMEGA-METHYLTRYPTAMINE (delta mass: 59.8665 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_MOCK_48HRS_E_LIPID_048_NEG_24April17_Polaroid_HSST-T3-A923:scan:18505", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352567", "EXTRACTSCAN": "31028", "SCANS": "31028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3930000000-9113a57a5ee22328f309"}, "peaks": [[59.187901, 117.0], [99.597504, 278.0], [173.105606, 113.0], [188.929703, 999.0], [214.295303, 349.0], [215.000305, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 548.4742 Da; putative annotation: N/A; putative formula: C34H64N2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.530000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SFG-WM_n:scan:5100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352568", "EXTRACTSCAN": "31029", "SCANS": "31029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-6921000000-a12e12dc601e70b8e8a6"}, "peaks": [[78.958199, 109.0], [83.013, 40.0], [85.028603, 100.0], [87.007896, 62.0], [89.016998, 19.0], [89.023499, 999.0], [89.029999, 28.0], [90.026802, 82.0], [90.952797, 15.0], [95.013, 61.0], [99.008003, 21.0], [101.0177, 11.0], [101.023399, 835.0], [101.031097, 30.0], [102.026802, 102.0], [113.023499, 429.0], [114.027, 57.0], [119.034103, 204.0], [120.037598, 25.0], [131.034103, 52.0], [143.033997, 68.0], [149.043503, 15.0], [152.994995, 212.0], [161.045395, 75.0], [162.049103, 17.0], [179.0, 15.0], [179.056198, 19.0], [210.161697, 13.0], [263.239288, 16.0], [264.241486, 19.0], [281.248108, 59.0], [283.263, 350.0], [284.266602, 35.0], [305.034485, 64.0], [305.247314, 16.0], [306.251312, 40.0], [307.263, 106.0], [308.29599, 58.0], [309.281189, 49.0], [324.286896, 18.0], [369.652588, 13.0], [388.472809, 13.0], [419.255493, 29.0], [437.269012, 19.0], [501.905792, 14.0], [535.530273, 25.0], [564.539795, 16.0], [565.538086, 121.0], [713.736511, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 481.4501 Da; putative annotation: N/A; putative formula: C30H59NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.485000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A15M_Neg_MS2_rep1:scan:4391", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352569", "EXTRACTSCAN": "31030", "SCANS": "31030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9430001000-4511166ec8e2aa37c41d"}, "peaks": [[52.050201, 78.0], [58.706402, 83.0], [59.012699, 366.0], [59.438301, 79.0], [62.0453, 78.0], [65.508904, 91.0], [71.012604, 692.0], [72.991997, 160.0], [75.007599, 98.0], [76.616898, 91.0], [85.028297, 686.0], [85.060799, 76.0], [87.007698, 244.0], [87.670998, 89.0], [89.023201, 313.0], [99.007401, 165.0], [101.023102, 90.0], [107.597198, 103.0], [113.0233, 999.0], [117.719498, 98.0], [136.315399, 101.0], [164.387604, 94.0], [184.264496, 96.0], [193.034805, 92.0], [221.060501, 357.0], [221.0784, 299.0], [221.090393, 249.0], [221.101105, 286.0], [221.110901, 146.0], [222.948502, 113.0], [301.688812, 107.0], [334.19809, 95.0], [396.386108, 105.0], [424.251495, 100.0], [498.455688, 96.0], [674.483582, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 25.009 Da; putative annotation: N/A; putative formula: H-1N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352570", "EXTRACTSCAN": "31031", "SCANS": "31031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-47689f1368c9508f8d40"}, "peaks": [[59.987202, 36.0], [65.0392, 37.0], [92.061699, 59.0], [93.0345, 265.0], [104.037102, 71.0], [117.034798, 802.0], [118.033897, 217.0], [118.059502, 33.0], [119.050201, 999.0], [120.0532, 101.0], [130.041306, 87.0], [131.032593, 52.0], [131.048798, 87.0], [132.058502, 53.0], [144.043793, 147.0], [145.037094, 175.0], [145.063095, 18.0], [146.060104, 111.0], [159.031204, 145.0], [160.040894, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 291.8485 Da; putative annotation: N/A; putative formula: C4H4O3S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "470.905000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097156_n:scan:106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352571", "EXTRACTSCAN": "31032", "SCANS": "31032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6900000000-23a5cdde684a3d6ad15e"}, "peaks": [[53.0131, 28.0], [59.012402, 99.0], [61.986801, 38.0], [66.860603, 28.0], [69.032997, 41.0], [69.1828, 31.0], [71.012398, 142.0], [72.991699, 139.0], [73.028, 55.0], [75.007301, 66.0], [85.028, 133.0], [87.007698, 47.0], [89.023003, 84.0], [91.615898, 30.0], [94.923599, 29.0], [96.958504, 153.0], [101.023102, 85.0], [107.659302, 35.0], [113.023003, 126.0], [117.483704, 33.0], [123.960098, 36.0], [128.034195, 999.0], [129.018295, 83.0], [129.037796, 86.0], [142.084503, 32.0], [142.836395, 35.0], [161.045303, 55.0], [176.899704, 47.0], [179.056702, 51.0], [234.860794, 43.0], [260.874786, 146.0], [411.617615, 38.0], [471.13739, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 102.0682 Da; putative annotation: N/A; putative formula: C5H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1708_Naive_plus_ABX_liver_P79_20200815013908:scan:92", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352572", "EXTRACTSCAN": "31033", "SCANS": "31033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9811000000-dbee63424fc84b7f1f73"}, "peaks": [[57.029598, 149.0], [59.008701, 181.0], [60.273399, 143.0], [64.090202, 167.0], [68.3927, 140.0], [70.888, 219.0], [71.008598, 254.0], [78.954903, 999.0], [87.005997, 469.0], [89.021896, 179.0], [89.703598, 205.0], [96.968803, 383.0], [101.023697, 362.0], [123.362503, 157.0], [124.006401, 321.0], [129.018799, 201.0], [133.013596, 516.0], [147.029602, 261.0], [161.045395, 236.0], [167.020599, 618.0], [167.032806, 177.0], [179.055496, 251.0], [191.019104, 309.0], [241.0112, 311.0], [257.008606, 160.0], [308.677307, 156.0], [377.088196, 417.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 569.3774 Da; putative annotation: N/A; putative formula: C27H55NO11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "730.423000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-WKB:scan:3160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352573", "EXTRACTSCAN": "31034", "SCANS": "31034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9500000000-eeae797a737ae99dc7f3"}, "peaks": [[57.551102, 73.0], [59.012501, 756.0], [61.987202, 73.0], [65.475998, 83.0], [71.012398, 762.0], [71.6903, 80.0], [72.991798, 96.0], [73.027901, 188.0], [75.002701, 84.0], [75.048103, 84.0], [78.556999, 84.0], [85.028, 221.0], [89.023003, 999.0], [91.798698, 169.0], [99.006798, 97.0], [101.023201, 968.0], [102.236198, 115.0], [103.992699, 83.0], [113.022903, 320.0], [119.033798, 424.0], [121.766296, 90.0], [143.034607, 121.0], [159.041199, 89.0], [230.701004, 105.0], [300.567108, 106.0], [522.367493, 112.0], [524.806519, 95.0], [588.502991, 98.0], [589.578491, 105.0], [670.097717, 105.0], [684.39093, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 436.1744 Da; putative annotation: N/A; putative formula: C33H25O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:2894", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352574", "EXTRACTSCAN": "31035", "SCANS": "31035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xs-9720000000-5bc59447e851d33fc413"}, "peaks": [[55.017799, 122.0], [59.013, 190.0], [67.018204, 131.0], [69.033798, 123.0], [71.012802, 238.0], [72.991898, 410.0], [73.028503, 764.0], [75.007797, 202.0], [78.958199, 152.0], [79.956299, 448.0], [80.964302, 518.0], [83.049103, 120.0], [85.028702, 227.0], [87.007599, 281.0], [87.044502, 136.0], [95.0131, 113.0], [95.049202, 123.0], [97.028397, 290.0], [99.007599, 271.0], [99.044098, 127.0], [101.0233, 167.0], [107.049599, 121.0], [109.028702, 199.0], [109.064796, 160.0], [111.007797, 181.0], [111.044098, 228.0], [113.023598, 229.0], [113.060097, 118.0], [116.9272, 210.0], [121.065002, 162.0], [123.0439, 204.0], [125.023697, 154.0], [127.039001, 138.0], [137.059906, 160.0], [139.039505, 159.0], [139.075699, 129.0], [141.054794, 113.0], [143.034805, 128.0], [147.080307, 153.0], [149.059692, 140.0], [153.054901, 128.0], [160.841095, 125.0], [161.059692, 138.0], [161.097, 140.0], [163.074799, 146.0], [203.070496, 135.0], [218.548203, 999.0], [303.134094, 132.0], [303.16571, 154.0], [597.265015, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 686.3425 Da; putative annotation: N/A; putative formula: C29H50N8O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1027.450000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E8_GE8_01_3047:scan:209", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352575", "EXTRACTSCAN": "31036", "SCANS": "31036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-0910000007-1b7cd6bd1e4c117b37b5"}, "peaks": [[89.022499, 55.0], [97.032204, 48.0], [101.025002, 97.0], [109.029503, 60.0], [111.051903, 63.0], [112.807503, 28.0], [113.023598, 349.0], [124.354103, 17.0], [125.021896, 233.0], [143.027405, 66.0], [159.024796, 70.0], [161.044006, 308.0], [179.053406, 337.0], [179.152496, 13.0], [245.065399, 51.0], [263.07251, 94.0], [264.100006, 51.0], [323.100006, 84.0], [458.104797, 57.0], [476.118896, 26.0], [508.350708, 26.0], [639.323181, 21.0], [659.414612, 22.0], [801.392273, 78.0], [819.398682, 58.0], [820.389221, 12.0], [945.546387, 25.0], [964.474792, 16.0], [981.080322, 18.0], [981.459473, 999.0], [982.457092, 238.0], [983.473022, 27.0], [983.656982, 45.0], [983.808899, 16.0], [988.890198, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 140.0269 Da; putative annotation: N/A; putative formula: C3H4N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_8:scan:1096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352576", "EXTRACTSCAN": "31037", "SCANS": "31037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-9731300000-1a4f486db1fff33d364e"}, "peaks": [[50.183102, 107.0], [56.398602, 103.0], [57.033501, 182.0], [59.012798, 367.0], [71.012497, 122.0], [72.992104, 246.0], [73.028503, 422.0], [75.007896, 153.0], [78.958397, 150.0], [80.964203, 285.0], [85.028702, 309.0], [87.007896, 299.0], [89.023903, 190.0], [89.154297, 131.0], [97.028603, 138.0], [99.007797, 271.0], [99.044403, 256.0], [99.2155, 113.0], [101.0233, 172.0], [109.028603, 113.0], [110.023903, 186.0], [110.9748, 269.0], [111.007896, 232.0], [111.044098, 195.0], [113.023598, 296.0], [116.927498, 189.0], [121.064796, 132.0], [123.045097, 163.0], [125.023697, 231.0], [125.059601, 136.0], [134.546997, 115.0], [147.045197, 120.0], [161.059998, 126.0], [163.075394, 123.0], [177.055099, 128.0], [191.071503, 115.0], [201.090698, 154.0], [219.533997, 561.0], [219.560196, 274.0], [229.085999, 159.0], [273.116394, 149.0], [323.090698, 120.0], [361.137695, 165.0], [393.161591, 169.0], [418.259796, 112.0], [437.150696, 252.0], [481.141205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 196.079 Da; putative annotation: N/A; putative formula: C8H12N4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep3_5uL:scan:1067", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352577", "EXTRACTSCAN": "31038", "SCANS": "31038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5849000000-007dcc7f5e669c17ebf2"}, "peaks": [[57.034, 94.0], [59.0131, 133.0], [72.992599, 169.0], [73.029099, 95.0], [79.957199, 88.0], [80.964897, 196.0], [85.029503, 64.0], [87.008698, 160.0], [87.044998, 117.0], [95.050301, 56.0], [97.029701, 81.0], [97.066002, 68.0], [99.045303, 63.0], [101.024597, 55.0], [109.066299, 78.0], [111.0457, 86.0], [113.024696, 57.0], [113.060997, 54.0], [115.040199, 54.0], [121.066299, 65.0], [123.045898, 57.0], [123.0821, 62.0], [125.061501, 83.0], [135.082397, 88.0], [137.061707, 78.0], [137.098007, 75.0], [139.040802, 74.0], [149.097794, 59.0], [151.077103, 66.0], [151.114105, 75.0], [153.093307, 109.0], [161.099197, 99.0], [165.093506, 53.0], [167.072403, 62.0], [179.073395, 76.0], [179.109497, 238.0], [195.104202, 69.0], [197.1203, 144.0], [205.089203, 91.0], [223.1008, 210.0], [241.112198, 196.0], [267.091888, 131.0], [267.127411, 114.0], [285.101898, 217.0], [285.138214, 162.0], [311.082306, 205.0], [311.118713, 80.0], [328.115387, 114.0], [329.091614, 999.0], [329.129395, 850.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 164.0841 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352578", "EXTRACTSCAN": "31039", "SCANS": "31039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9613000000-0bbee933b93a80d03b74"}, "peaks": [[57.033699, 216.0], [59.012798, 547.0], [69.0336, 185.0], [71.012802, 288.0], [72.992104, 451.0], [73.028397, 588.0], [75.007698, 457.0], [78.985001, 134.0], [81.033798, 146.0], [83.012901, 147.0], [83.049301, 170.0], [85.028397, 446.0], [87.007797, 339.0], [87.044403, 242.0], [89.023598, 213.0], [95.049599, 142.0], [97.028702, 349.0], [99.007599, 177.0], [99.044098, 367.0], [101.0233, 275.0], [109.028603, 144.0], [109.065498, 178.0], [111.044098, 179.0], [113.023598, 250.0], [113.059898, 147.0], [115.039497, 185.0], [123.044502, 178.0], [125.060501, 188.0], [127.038902, 155.0], [127.075798, 117.0], [129.018906, 137.0], [131.035004, 123.0], [135.0811, 169.0], [137.060394, 137.0], [138.055405, 124.0], [139.039093, 176.0], [139.075806, 179.0], [149.060303, 124.0], [151.075806, 176.0], [153.055099, 204.0], [163.076599, 130.0], [165.055496, 154.0], [175.076401, 143.0], [177.091797, 127.0], [205.087494, 123.0], [219.350296, 602.0], [331.124603, 237.0], [339.145996, 168.0], [375.115814, 756.0], [375.171112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 589.5439 Da; putative annotation: N/A; putative formula: C38H71NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "782.579000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:7379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352579", "EXTRACTSCAN": "31040", "SCANS": "31040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8721000900-9858dbc14818d7577389"}, "peaks": [[59.013802, 114.0], [71.013901, 249.0], [71.385696, 25.0], [72.993103, 63.0], [75.008598, 67.0], [82.355103, 27.0], [85.029404, 184.0], [86.953499, 61.0], [87.009003, 52.0], [89.0243, 64.0], [94.116203, 28.0], [95.025703, 26.0], [96.645699, 26.0], [99.008797, 49.0], [102.956902, 209.0], [112.985703, 106.0], [113.024597, 357.0], [170.944595, 76.0], [174.083405, 26.0], [175.024399, 28.0], [180.973801, 42.0], [238.931595, 213.0], [253.217102, 134.0], [306.918488, 103.0], [316.94751, 33.0], [374.903198, 43.0], [588.539429, 39.0], [606.544922, 97.0], [764.571411, 60.0], [782.580017, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Mannose 1-phosphate (delta mass: 90.0381 Da; putative annotation: N/A; putative formula: CH6N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12c-B-CC:scan:5441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352580", "EXTRACTSCAN": "31041", "SCANS": "31041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5009000000-60a24120d49b30c69ab0"}, "peaks": [[59.0121, 19.0], [69.569901, 10.0], [71.012199, 26.0], [79.955803, 12.0], [80.963402, 13.0], [92.109398, 21.0], [96.958603, 515.0], [101.023003, 31.0], [113.022903, 15.0], [150.969498, 17.0], [180.980804, 22.0], [204.776703, 10.0], [241.002396, 59.0], [273.896515, 10.0], [342.729004, 10.0], [349.060608, 999.0], [349.104706, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxyindole-3-acetic acid (delta mass: 72.0208 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:7-ACR12d:scan:6764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352581", "EXTRACTSCAN": "31042", "SCANS": "31042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0930000000-447f16eff88a9d35de55"}, "peaks": [[71.012199, 87.0], [92.191597, 14.0], [96.958702, 39.0], [115.002197, 178.0], [119.049301, 12.0], [131.048706, 45.0], [146.059799, 999.0], [147.043701, 154.0], [156.080704, 43.0], [174.0914, 57.0], [188.622604, 10.0], [200.070694, 75.0], [218.081406, 359.0], [250.265305, 10.0], [262.071686, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol///ribitol///D-ribitol CollisionEnergy:102040 (delta mass: 73.7632 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.824000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:16475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352582", "EXTRACTSCAN": "31043", "SCANS": "31043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002o-3900000000-284ddd7ab85f9a800ae2"}, "peaks": [[71.0168, 129.0], [83.012001, 93.0], [85.030899, 125.0], [87.003502, 63.0], [89.026299, 577.0], [95.013496, 99.0], [99.923897, 136.0], [101.023499, 239.0], [112.997704, 108.0], [113.027199, 217.0], [119.036301, 74.0], [141.872299, 121.0], [143.861603, 999.0], [151.056503, 84.0], [152.070404, 42.0], [162.834793, 130.0], [162.902405, 87.0], [165.048599, 131.0], [169.860107, 89.0], [178.835098, 858.0], [178.847305, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Amino-6-phosphonohexanoic acid (delta mass: 130.0554 Da; putative annotation: N/A; putative formula: C6H11OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:18:scan:3518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352583", "EXTRACTSCAN": "31044", "SCANS": "31044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-0090000000-779f9e33368abda17cc0"}, "peaks": [[194.012604, 29.0], [195.020706, 51.0], [209.036804, 513.0], [210.044693, 177.0], [220.029297, 63.0], [249.068695, 42.0], [260.061798, 32.0], [261.069397, 52.0], [264.092896, 103.0], [276.092896, 167.0], [279.080292, 26.0], [294.10379, 999.0], [339.200714, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 55.9902 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083539:Urine_StrokeDrugs_57_T10_NEG:scan:1602", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352584", "EXTRACTSCAN": "31045", "SCANS": "31045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-8930000000-331e9d7c0bf882ffff31"}, "peaks": [[71.012299, 153.0], [71.012901, 278.0], [71.013397, 383.0], [71.014, 317.0], [71.014603, 189.0], [72.992599, 142.0], [72.993202, 129.0], [75.007599, 168.0], [75.008202, 263.0], [75.008797, 266.0], [75.009399, 172.0], [85.027702, 145.0], [85.028397, 283.0], [85.029198, 419.0], [85.0299, 384.0], [85.030701, 239.0], [87.0084, 157.0], [87.009201, 156.0], [95.012901, 111.0], [95.013802, 146.0], [95.014702, 114.0], [97.028503, 123.0], [97.029404, 163.0], [97.030296, 128.0], [99.007896, 175.0], [99.008904, 201.0], [99.009804, 141.0], [113.021698, 319.0], [113.022797, 653.0], [113.024002, 999.0], [113.025101, 969.0], [113.026199, 619.0], [113.027397, 294.0], [122.037399, 127.0], [135.041504, 132.0], [135.042999, 277.0], [135.044495, 431.0], [135.045898, 425.0], [135.047394, 272.0], [135.048904, 130.0], [137.024704, 123.0], [175.021805, 113.0], [175.024002, 168.0], [175.026199, 157.0], [276.151001, 273.0], [276.155396, 499.0], [276.159698, 695.0], [276.164093, 585.0], [276.168396, 352.0], [276.172791, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-MANNOSAMINE (delta mass: 478.1774 Da; putative annotation: N/A; putative formula: C23H30N2O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "698.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2575:scan:3263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352585", "EXTRACTSCAN": "31046", "SCANS": "31046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0001049000-253930b62fcc098ebf13"}, "peaks": [[89.025299, 28.0], [128.035095, 11.0], [142.050598, 12.0], [153.0298, 24.0], [220.084702, 29.0], [286.103607, 84.0], [314.098389, 105.0], [332.093292, 54.0], [334.116302, 54.0], [360.046814, 56.0], [477.170288, 86.0], [537.196777, 699.0], [579.232422, 24.0], [597.217224, 556.0], [654.299194, 51.0], [663.264221, 25.0], [680.285583, 39.0], [680.308289, 26.0], [698.18573, 157.0], [698.255615, 999.0], [698.305298, 470.0], [698.335205, 575.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-2,3,4,9-tetrahydro-1H-beta-carboline-1-carboxylic acid (delta mass: 61.9858 Da; putative annotation: N/A; putative formula: CH4O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_SEG14_Ga.ve._1-A,3_01_16795:scan:597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352586", "EXTRACTSCAN": "31047", "SCANS": "31047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1290000000-b76664c42041e6bbf748"}, "peaks": [[48.616901, 16.0], [54.059502, 24.0], [59.890999, 21.0], [67.2136, 17.0], [69.613701, 19.0], [71.361801, 17.0], [80.224899, 25.0], [83.7164, 17.0], [84.201202, 13.0], [84.866699, 27.0], [85.665604, 23.0], [94.329102, 17.0], [114.946404, 21.0], [142.042892, 17.0], [143.056, 24.0], [149.640503, 20.0], [157.680206, 30.0], [158.035797, 82.0], [159.042892, 253.0], [159.304794, 17.0], [171.042206, 57.0], [174.315308, 17.0], [187.007599, 19.0], [192.200195, 16.0], [196.071503, 15.0], [200.181107, 22.0], [201.838898, 17.0], [202.066193, 21.0], [203.009506, 38.0], [203.078903, 27.0], [203.990906, 14.0], [208.097702, 19.0], [210.061996, 19.0], [210.931702, 18.0], [211.080399, 86.0], [211.969299, 17.0], [212.076508, 34.0], [218.227997, 22.0], [220.715302, 22.0], [226.087204, 20.0], [228.029007, 23.0], [229.091202, 101.0], [245.257706, 14.0], [246.935303, 39.0], [247.096497, 999.0], [248.102295, 155.0], [250.980698, 13.0], [258.061798, 17.0], [273.134186, 25.0], [291.093597, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 9.9842 Da; putative annotation: N/A; putative formula: C15H24N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T16_Final:scan:3927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352587", "EXTRACTSCAN": "31048", "SCANS": "31048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9600000000-1ca25f8cb60dd9a78dbc"}, "peaks": [[54.576599, 128.0], [59.013199, 635.0], [62.6833, 120.0], [63.202301, 124.0], [71.013298, 508.0], [73.029099, 999.0], [83.872002, 166.0], [85.029198, 902.0], [87.008499, 774.0], [87.972298, 172.0], [89.024101, 166.0], [90.6968, 150.0], [99.401604, 141.0], [101.0243, 621.0], [104.986198, 331.0], [107.922798, 144.0], [119.708801, 151.0], [123.750198, 144.0], [130.473206, 148.0], [130.998398, 354.0], [131.035095, 312.0], [132.981201, 377.0], [133.052597, 171.0], [147.756104, 207.0], [159.860504, 149.0], [161.045395, 377.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 42.9759 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.004000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Pre:scan:3849", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352588", "EXTRACTSCAN": "31049", "SCANS": "31049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2910000000-74bc7c4deb7e0ceeae26"}, "peaks": [[51.030701, 75.0], [55.083599, 81.0], [59.6171, 92.0], [61.657299, 80.0], [73.948097, 77.0], [77.594704, 94.0], [89.327904, 90.0], [93.034798, 90.0], [96.724098, 89.0], [125.024498, 316.0], [128.846405, 87.0], [129.767899, 93.0], [134.908096, 89.0], [145.486099, 88.0], [149.4328, 93.0], [151.003906, 269.0], [168.923798, 96.0], [169.014206, 999.0], [170.018494, 126.0], [171.630493, 108.0], [173.1418, 116.0], [213.004105, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Leu (delta mass: 30.0111 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:44:scan:2262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352589", "EXTRACTSCAN": "31050", "SCANS": "31050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0940000000-29fb20fe3b1afcd3d461"}, "peaks": [[74.025002, 34.0], [80.9655, 14.0], [84.045898, 17.0], [88.041, 36.0], [116.0728, 12.0], [127.051804, 124.0], [130.087601, 999.0], [144.066406, 30.0], [158.045197, 14.0], [183.148697, 33.0], [187.1073, 31.0], [227.139404, 283.0], [241.119202, 194.0], [259.131287, 14.0], [271.130188, 132.0], [289.141693, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 156.0594 Da; putative annotation: N/A; putative formula: C4H8N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098371_n:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352590", "EXTRACTSCAN": "31051", "SCANS": "31051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-5953000000-c1a2a577251951bcd347"}, "peaks": [[59.012299, 121.0], [71.012299, 282.0], [72.991402, 259.0], [73.028, 138.0], [75.007103, 234.0], [78.957497, 154.0], [85.008598, 68.0], [85.027901, 100.0], [89.022797, 210.0], [96.958397, 193.0], [96.968201, 159.0], [97.028, 103.0], [99.007202, 125.0], [99.043297, 83.0], [101.022903, 257.0], [105.017097, 91.0], [113.022903, 234.0], [115.0196, 155.0], [119.0336, 100.0], [125.022903, 223.0], [129.018295, 85.0], [131.0336, 100.0], [133.013199, 107.0], [135.029007, 86.0], [139.000397, 265.0], [143.0336, 113.0], [149.044403, 170.0], [157.029999, 144.0], [161.044403, 165.0], [163.059906, 172.0], [165.039597, 76.0], [178.994507, 138.0], [179.055496, 106.0], [187.041107, 486.0], [193.034195, 104.0], [206.987198, 121.0], [207.050598, 129.0], [214.933899, 65.0], [229.0327, 186.0], [229.053604, 96.0], [232.703506, 63.0], [242.219406, 69.0], [259.063202, 563.0], [274.269104, 74.0], [280.936401, 404.0], [281.026306, 78.0], [281.088409, 70.0], [343.67749, 68.0], [349.057709, 124.0], [349.095093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 112.0526 Da; putative annotation: 4-Acetylbutyric acid; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:714", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352591", "EXTRACTSCAN": "31052", "SCANS": "31052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-9340000000-f910edfea7ae248d791b"}, "peaks": [[57.0336, 79.0], [59.012798, 999.0], [61.446499, 46.0], [62.3666, 49.0], [64.180801, 48.0], [71.012802, 94.0], [72.992104, 87.0], [73.028397, 115.0], [75.007896, 276.0], [83.048302, 41.0], [85.028603, 79.0], [87.007896, 387.0], [89.023102, 96.0], [97.0289, 54.0], [99.044197, 164.0], [111.043999, 63.0], [113.023697, 56.0], [124.663498, 50.0], [133.049896, 48.0], [145.049698, 337.0], [153.054993, 156.0], [169.632401, 49.0], [176.108307, 62.0], [185.081207, 96.0], [219.077698, 69.0], [219.115799, 79.0], [219.149994, 55.0], [219.845901, 52.0], [220.759293, 256.0], [227.093994, 58.0], [230.694107, 52.0], [244.889694, 88.0], [245.103302, 52.0], [263.080414, 68.0], [263.112488, 573.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 162.0528 Da; putative annotation: myo-Inositol; putative formula: C6H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep3:scan:447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352592", "EXTRACTSCAN": "31053", "SCANS": "31053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0173-8940000000-90874332bcd87b918240"}, "peaks": [[52.101601, 56.0], [59.0126, 100.0], [61.987099, 82.0], [64.1399, 71.0], [64.903099, 56.0], [71.012604, 126.0], [72.991798, 137.0], [73.028297, 62.0], [73.072998, 59.0], [74.972702, 65.0], [75.0075, 314.0], [77.126701, 80.0], [85.028397, 245.0], [87.0075, 738.0], [88.986801, 140.0], [89.0233, 219.0], [91.152496, 58.0], [95.012802, 88.0], [99.0075, 438.0], [101.023201, 187.0], [103.400597, 64.0], [104.0392, 59.0], [105.974602, 58.0], [106.820396, 64.0], [111.007797, 141.0], [111.966698, 69.0], [113.023201, 219.0], [120.454903, 69.0], [120.757797, 61.0], [124.199799, 59.0], [125.024002, 72.0], [129.018097, 585.0], [139.002396, 85.0], [143.033997, 76.0], [154.211807, 59.0], [156.126099, 64.0], [157.013504, 174.0], [159.9543, 57.0], [171.028595, 100.0], [179.055603, 81.0], [193.071106, 833.0], [193.531601, 66.0], [215.790894, 999.0], [215.804092, 355.0], [215.811203, 75.0], [266.990509, 72.0], [284.65451, 62.0], [351.093506, 86.0], [372.893311, 76.0], [429.124115, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 215.0234 Da; putative annotation: N/A; putative formula: C12HN5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL31:scan:1139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352593", "EXTRACTSCAN": "31054", "SCANS": "31054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-d0e45f3a2ce601d24fa6"}, "peaks": [[57.976002, 87.0], [58.9963, 23.0], [59.014599, 119.0], [84.0448, 16.0], [85.029404, 13.0], [86.007896, 65.0], [101.007004, 270.0], [101.024803, 35.0], [128.017807, 999.0], [130.087097, 13.0], [131.035004, 22.0], [163.0625, 140.0], [223.082108, 49.0], [227.140503, 10.0], [261.059296, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 470.1423 Da; putative annotation: N/A; putative formula: C21H26O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "619.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:7325", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352594", "EXTRACTSCAN": "31055", "SCANS": "31055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0296-4941000000-f54596369f26159b5c16"}, "peaks": [[51.348499, 111.0], [59.0126, 204.0], [61.987202, 129.0], [71.012703, 213.0], [89.023201, 184.0], [94.235199, 107.0], [113.023499, 543.0], [116.517502, 105.0], [131.034195, 146.0], [152.870605, 98.0], [193.050507, 999.0], [221.003799, 234.0], [265.070801, 617.0], [353.108612, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxymethamphetamine (delta mass: 93.0104 Da; putative annotation: N/A; putative formula: H4N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:614", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352595", "EXTRACTSCAN": "31056", "SCANS": "31056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-3930000000-834c005646bfbe2d6b49"}, "peaks": [[57.036098, 172.0], [59.0112, 688.0], [61.985401, 516.0], [73.030296, 172.0], [74.985298, 172.0], [79.051399, 172.0], [79.9524, 344.0], [81.0317, 172.0], [83.050598, 344.0], [85.0243, 172.0], [93.0345, 344.0], [99.041397, 344.0], [106.039398, 344.0], [107.046204, 688.0], [109.025497, 688.0], [110.019798, 172.0], [111.008202, 172.0], [113.020699, 172.0], [119.037804, 172.0], [121.025597, 688.0], [122.0373, 860.0], [123.042297, 688.0], [125.055199, 516.0], [131.047302, 172.0], [134.033997, 516.0], [135.039795, 688.0], [136.024796, 172.0], [137.018295, 172.0], [139.069107, 516.0], [143.103806, 172.0], [145.057297, 172.0], [149.055405, 344.0], [151.029999, 172.0], [155.098602, 172.0], [160.018494, 172.0], [162.058807, 172.0], [163.074799, 344.0], [167.043396, 172.0], [169.049301, 172.0], [193.089493, 344.0], [199.075897, 344.0], [211.059402, 344.0], [213.095901, 344.0], [225.074707, 344.0], [227.160599, 344.0], [229.079498, 516.0], [241.078598, 516.0], [243.1035, 999.0], [273.116302, 344.0], [273.225494, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 226.1207 Da; putative annotation: N/A; putative formula: C12H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352596", "EXTRACTSCAN": "31057", "SCANS": "31057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9412000000-92abafef1e0fbdf2f97e"}, "peaks": [[57.033501, 439.0], [59.012798, 999.0], [71.012802, 188.0], [71.049004, 63.0], [72.991898, 171.0], [73.028297, 345.0], [75.007599, 188.0], [83.049301, 145.0], [85.028397, 178.0], [87.007698, 934.0], [87.044098, 94.0], [89.0233, 127.0], [95.049202, 93.0], [97.028297, 76.0], [97.064903, 295.0], [99.043999, 203.0], [101.023399, 94.0], [109.064796, 108.0], [111.043999, 149.0], [111.079697, 69.0], [113.059898, 227.0], [115.038902, 127.0], [123.080399, 70.0], [125.059601, 140.0], [125.096199, 62.0], [127.0392, 101.0], [127.075798, 87.0], [129.054794, 100.0], [139.038696, 76.0], [139.075607, 147.0], [141.054398, 93.0], [143.070602, 280.0], [151.075699, 76.0], [155.070602, 103.0], [160.8414, 68.0], [183.102402, 75.0], [201.076004, 94.0], [215.092499, 88.0], [221.048004, 108.0], [221.072693, 109.0], [260.247711, 61.0], [297.16861, 94.0], [299.149414, 150.0], [313.166901, 67.0], [315.144501, 82.0], [315.181305, 84.0], [341.159485, 107.0], [359.12619, 108.0], [359.172485, 647.0], [359.210602, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GalacturonicAcid (delta mass: 157.0422 Da; putative annotation: N/A; putative formula: C4H7N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352597", "EXTRACTSCAN": "31058", "SCANS": "31058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3829000000-e3dbe2e5bac9c7bf288c"}, "peaks": [[59.013401, 32.0], [67.913002, 26.0], [71.013702, 28.0], [72.992897, 68.0], [73.029404, 35.0], [85.029099, 28.0], [87.008499, 120.0], [93.746498, 23.0], [101.0242, 40.0], [103.040199, 30.0], [105.265999, 25.0], [113.024498, 229.0], [114.0243, 50.0], [125.070602, 25.0], [131.034897, 70.0], [131.082596, 26.0], [156.034897, 95.0], [157.013596, 41.0], [162.622101, 30.0], [174.045593, 121.0], [175.024796, 134.0], [192.051407, 63.0], [198.124802, 27.0], [200.025406, 36.0], [216.055695, 47.0], [246.065704, 157.0], [290.056885, 83.0], [350.078003, 999.0], [350.117706, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 184.0344 Da; putative annotation: N/A; putative formula: C4H4N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_34_HILICneg:scan:14126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352598", "EXTRACTSCAN": "31059", "SCANS": "31059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7d-5954006000-a7a343e71f266c24292e"}, "peaks": [[51.125599, 99.0], [62.3815, 81.0], [71.013802, 419.0], [71.223602, 89.0], [79.899002, 90.0], [89.382599, 94.0], [101.0242, 150.0], [111.006897, 163.0], [148.664398, 93.0], [153.017807, 393.0], [165.016998, 397.0], [183.027206, 111.0], [195.028305, 105.0], [243.048401, 702.0], [273.062805, 103.0], [335.73111, 85.0], [345.082214, 414.0], [363.094604, 99.0], [369.219391, 90.0], [687.195679, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 158.0194 Da; putative annotation: N/A; putative formula: C10H6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-rf:scan:2022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352599", "EXTRACTSCAN": "31060", "SCANS": "31060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-9641000000-63650c1ccc3653370d2e"}, "peaks": [[44.9944, 999.0], [55.0154, 55.0], [59.006901, 221.0], [61.984299, 221.0], [71.011101, 111.0], [73.020699, 55.0], [78.916496, 55.0], [83.018501, 55.0], [85.0243, 111.0], [87.002899, 111.0], [89.024101, 166.0], [95.009003, 55.0], [96.955902, 55.0], [99.006401, 55.0], [101.017601, 276.0], [112.017303, 55.0], [113.022102, 221.0], [119.026901, 221.0], [119.942497, 55.0], [131.039093, 55.0], [134.051804, 55.0], [135.038101, 55.0], [150.028107, 55.0], [152.993103, 55.0], [156.031006, 55.0], [161.038696, 166.0], [162.024704, 55.0], [164.059692, 55.0], [182.046097, 55.0], [186.061493, 55.0], [197.107605, 55.0], [199.135193, 111.0], [205.054901, 55.0], [213.103897, 55.0], [216.074707, 55.0], [219.082703, 166.0], [221.100906, 55.0], [241.137299, 55.0], [249.093506, 111.0], [261.038086, 55.0], [263.133606, 111.0], [271.117706, 55.0], [274.877106, 111.0], [275.077515, 55.0], [293.0513, 55.0], [294.057892, 55.0], [299.150391, 55.0], [301.120087, 55.0], [319.093414, 111.0], [337.200409, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 197.0751 Da; putative annotation: N/A; putative formula: C13H12NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T7.30.HWS1_neg:scan:2039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352600", "EXTRACTSCAN": "31061", "SCANS": "31061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01pt-0910000000-043ddfb8faa7b88d89a7"}, "peaks": [[89.023697, 424.0], [112.983803, 139.0], [119.033501, 387.0], [134.037994, 845.0], [135.043701, 467.0], [149.059998, 999.0], [150.063705, 262.0], [162.030502, 836.0], [163.039795, 144.0], [165.054901, 146.0], [177.054901, 219.0], [179.057907, 129.0], [195.066101, 299.0], [196.065002, 109.0], [201.121597, 145.0], [215.138397, 160.0], [287.159088, 356.0], [297.0961, 259.0], [298.1008, 109.0], [331.096893, 149.0], [343.100311, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 240.0863 Da; putative annotation: N/A; putative formula: C9H12N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A8_RA8_01_8470:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352601", "EXTRACTSCAN": "31062", "SCANS": "31062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0149610000-bf2c89a63cf768f0290a"}, "peaks": [[135.054199, 25.0], [155.0383, 106.0], [179.033203, 42.0], [191.847397, 51.0], [239.055603, 112.0], [245.002701, 80.0], [257.691895, 65.0], [266.564789, 35.0], [268.188812, 37.0], [269.059814, 37.0], [269.087097, 72.0], [271.084991, 28.0], [297.092987, 74.0], [299.091888, 271.0], [311.089508, 81.0], [327.116913, 62.0], [329.107605, 264.0], [341.105408, 101.0], [353.104187, 110.0], [371.115387, 999.0], [389.107391, 58.0], [401.13089, 547.0], [402.119507, 29.0], [431.142212, 50.0], [443.138, 33.0], [461.159302, 59.0], [473.136688, 67.0], [473.166504, 104.0], [491.149109, 290.0], [535.221985, 88.0], [563.161621, 33.0], [563.227783, 61.0], [581.180908, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 930.5196 Da; putative annotation: N/A; putative formula: C61H66N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1109.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ83_neg_1:scan:4152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352602", "EXTRACTSCAN": "31063", "SCANS": "31063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-4931000104-750fac53482842d8c23e"}, "peaks": [[85.028198, 141.0], [89.023499, 490.0], [97.028603, 91.0], [101.023201, 329.0], [107.557098, 100.0], [113.023598, 536.0], [114.824303, 97.0], [119.0336, 124.0], [141.864502, 89.0], [143.034302, 125.0], [149.045807, 102.0], [161.0448, 186.0], [168.046005, 79.0], [168.070999, 81.0], [202.886902, 98.0], [219.824905, 382.0], [287.901703, 84.0], [288.932587, 93.0], [299.735809, 85.0], [303.147888, 150.0], [389.219208, 91.0], [739.464905, 136.0], [742.02832, 88.0], [901.518921, 999.0], [1063.561646, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 63.0474 Da; putative annotation: N/A; putative formula: C5H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "212.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:23:scan:830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352603", "EXTRACTSCAN": "31064", "SCANS": "31064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007p-0900000000-e4109473aa39ffc404f7"}, "peaks": [[52.523899, 11.0], [52.865501, 12.0], [54.248501, 11.0], [59.012798, 63.0], [60.3218, 12.0], [67.516701, 12.0], [75.028397, 11.0], [80.049698, 63.0], [106.065498, 52.0], [108.044502, 84.0], [120.044502, 28.0], [120.080803, 18.0], [121.052696, 13.0], [122.060402, 504.0], [124.075699, 48.0], [126.055, 17.0], [127.541603, 13.0], [133.052994, 29.0], [134.060394, 562.0], [135.031799, 57.0], [136.040207, 23.0], [136.076004, 51.0], [138.055099, 20.0], [148.076202, 670.0], [148.182602, 12.0], [150.055496, 261.0], [152.071198, 156.0], [152.901596, 14.0], [161.047302, 43.0], [162.055496, 19.0], [164.034698, 13.0], [164.071396, 172.0], [165.042007, 36.0], [166.051605, 15.0], [166.086807, 176.0], [168.066498, 22.0], [168.1138, 17.0], [168.138901, 38.0], [176.071503, 256.0], [178.051605, 13.0], [180.066101, 38.0], [192.065704, 13.0], [193.037201, 14.0], [194.081894, 999.0], [198.076904, 76.0], [212.071198, 20.0], [212.092697, 298.0], [212.115601, 14.0], [212.139694, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 663.537 Da; putative annotation: N/A; putative formula: C39H73N3O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "842.593000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:729_SPC-WM_n:scan:6829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352604", "EXTRACTSCAN": "31065", "SCANS": "31065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uyr-4920000000-b636f2ba49a72576382c"}, "peaks": [[78.958504, 174.0], [89.023598, 947.0], [91.209, 114.0], [101.023499, 999.0], [113.024002, 488.0], [119.034401, 370.0], [121.036697, 116.0], [143.034897, 165.0], [152.995193, 231.0], [158.742096, 99.0], [161.044601, 136.0], [191.499298, 112.0], [210.864594, 112.0], [215.7509, 259.0], [283.264587, 409.0], [305.051605, 145.0], [365.703613, 140.0], [419.259094, 126.0], [452.425415, 113.0], [634.616089, 300.0], [835.803284, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 95.0419 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000079601:100324_neg_micropoll_22:scan:731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352605", "EXTRACTSCAN": "31066", "SCANS": "31066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-2690000000-70deaef5cc136a4baf24"}, "peaks": [[53.3433, 105.0], [56.5546, 88.0], [61.4174, 109.0], [65.043198, 89.0], [67.340797, 98.0], [78.253601, 107.0], [91.615303, 91.0], [101.939796, 83.0], [104.886803, 87.0], [112.049599, 92.0], [112.473503, 95.0], [139.465103, 112.0], [149.6866, 91.0], [160.087906, 99.0], [163.090805, 94.0], [170.003296, 134.0], [177.092697, 287.0], [185.026794, 269.0], [192.543396, 86.0], [193.0448, 88.0], [197.081299, 168.0], [221.081299, 999.0], [221.1203, 116.0], [237.053696, 91.0], [264.984985, 188.0], [265.071686, 940.0], [265.10791, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 352.2616 Da; putative annotation: N/A; putative formula: C21H36O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "577.323000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:53_5_cattle_PB_SAMPLE_WT_R5A_7_H4_Neg:scan:3156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352606", "EXTRACTSCAN": "31067", "SCANS": "31067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9701070000-c63349c976ee10a689e7"}, "peaks": [[71.012199, 179.0], [72.991898, 37.0], [73.028198, 33.0], [75.007202, 557.0], [79.1511, 29.0], [83.012199, 54.0], [85.028, 226.0], [87.007202, 218.0], [87.043297, 46.0], [89.022697, 32.0], [101.023003, 37.0], [111.007301, 290.0], [113.022797, 109.0], [115.038597, 37.0], [120.157097, 28.0], [127.038597, 48.0], [129.018097, 298.0], [134.035507, 31.0], [138.354004, 26.0], [151.111099, 75.0], [165.236603, 34.0], [167.034103, 47.0], [169.122696, 134.0], [198.407898, 30.0], [288.95871, 42.0], [321.244385, 91.0], [351.2547, 136.0], [454.109314, 31.0], [559.313416, 194.0], [577.323303, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-1H-indole (delta mass: 26.9829 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "158.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_El15644_14:scan:1086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352607", "EXTRACTSCAN": "31068", "SCANS": "31068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-b07b750f0b8d761bf349"}, "peaks": [[50.3731, 18.0], [59.012699, 31.0], [64.115799, 18.0], [68.994499, 41.0], [74.023399, 30.0], [74.913902, 18.0], [75.003998, 21.0], [86.059898, 119.0], [88.039299, 61.0], [89.023102, 76.0], [92.994598, 134.0], [96.833603, 20.0], [97.064598, 24.0], [99.924698, 84.0], [113.059502, 147.0], [114.047203, 18.0], [114.054802, 999.0], [114.091301, 63.0], [115.057999, 47.0], [115.0755, 25.0], [115.919502, 33.0], [116.994698, 29.0], [128.0495, 26.0], [130.065002, 40.0], [157.899796, 21.0], [158.046097, 41.0], [158.060104, 79.0], [158.080902, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 304.0612 Da; putative annotation: N/A; putative formula: C14H13N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097034_n:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352608", "EXTRACTSCAN": "31069", "SCANS": "31069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9122100000-9bb737c3801d0b906e4e"}, "peaks": [[53.032902, 37.0], [59.009602, 65.0], [59.012402, 999.0], [71.012199, 148.0], [72.9916, 81.0], [76.269402, 41.0], [81.0364, 42.0], [84.6464, 41.0], [84.810303, 42.0], [89.022797, 242.0], [94.993202, 42.0], [96.296303, 44.0], [96.958603, 285.0], [97.028099, 51.0], [97.4356, 43.0], [104.0541, 44.0], [164.303604, 41.0], [167.033905, 46.0], [171.065598, 167.0], [189.076202, 58.0], [230.582794, 41.0], [243.033493, 153.0], [247.722595, 47.0], [248.4608, 44.0], [271.155914, 146.0], [277.141296, 47.0], [278.38089, 49.0], [289.072388, 74.0], [303.054688, 76.0], [303.123291, 91.0], [307.068115, 45.0], [333.135803, 128.0], [362.613403, 51.0], [363.076202, 123.0], [423.097595, 190.0], [453.175598, 50.0], [483.116791, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1252.4959 Da; putative annotation: N/A; putative formula: C51H84N2O33)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1431.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_GC2_01_3029:scan:347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352609", "EXTRACTSCAN": "31070", "SCANS": "31070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1932000000-387d04a4bf2247421ee4"}, "peaks": [[71.018097, 104.0], [87.007896, 193.0], [89.024498, 446.0], [95.012802, 96.0], [99.011497, 96.0], [101.0271, 498.0], [103.040199, 191.0], [107.0522, 117.0], [109.027603, 177.0], [113.023903, 999.0], [114.028397, 212.0], [119.0345, 316.0], [125.0215, 326.0], [126.033897, 123.0], [127.0411, 233.0], [143.033798, 222.0], [155.033295, 230.0], [159.026596, 137.0], [161.046204, 170.0], [163.062302, 446.0], [167.069305, 105.0], [169.047394, 167.0], [185.034805, 110.0], [204.061707, 102.0], [205.071106, 464.0], [213.076004, 100.0], [215.057693, 134.0], [247.0811, 344.0], [273.10199, 98.0], [289.092407, 257.0], [331.102905, 209.0], [395.218689, 109.0], [471.12381, 138.0], [487.250488, 115.0], [673.324219, 109.0], [675.318176, 248.0], [951.418274, 100.0], [964.425781, 114.0], [969.418579, 166.0], [981.416382, 131.0], [1053.418701, 136.0], [1180.515869, 102.0], [1205.495483, 96.0], [1242.475464, 112.0], [1282.524414, 134.0], [1325.515015, 141.0], [1343.486206, 103.0], [1343.549927, 191.0], [1383.531372, 178.0], [1385.555786, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1236.4992 Da; putative annotation: N/A; putative formula: C90H60N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1415.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_GC2_01_3029:scan:376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352610", "EXTRACTSCAN": "31071", "SCANS": "31071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-2933000001-4ba6edc615e26734a2d1"}, "peaks": [[71.013397, 127.0], [85.028999, 250.0], [87.0093, 152.0], [89.023804, 307.0], [99.006798, 125.0], [101.023804, 250.0], [111.006599, 128.0], [113.023499, 999.0], [119.034897, 283.0], [124.014503, 219.0], [125.023102, 240.0], [127.0392, 234.0], [131.033096, 237.0], [137.022995, 145.0], [143.033493, 291.0], [145.0495, 127.0], [149.042297, 219.0], [161.042999, 146.0], [163.060593, 453.0], [205.070999, 238.0], [289.093811, 124.0], [561.290222, 169.0], [675.325684, 138.0], [689.333923, 123.0], [707.352295, 122.0], [803.373901, 130.0], [821.375977, 261.0], [949.431091, 164.0], [953.433289, 187.0], [967.44043, 148.0], [995.434082, 137.0], [1019.437988, 114.0], [1037.464844, 116.0], [1063.454834, 128.0], [1105.478027, 175.0], [1123.474731, 184.0], [1165.489136, 224.0], [1166.504517, 114.0], [1183.505371, 181.0], [1207.503174, 317.0], [1208.50354, 154.0], [1225.502319, 260.0], [1226.501709, 129.0], [1267.530518, 397.0], [1285.529053, 168.0], [1309.531616, 154.0], [1327.543579, 303.0], [1328.537598, 141.0], [1369.553223, 762.0], [1370.546143, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 390.3132 Da; putative annotation: N/A; putative formula: C25H42O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E37_NEG:scan:5435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352611", "EXTRACTSCAN": "31072", "SCANS": "31072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9110170000-b62babe8cd45fa343439"}, "peaks": [[52.5723, 62.0], [57.033199, 107.0], [57.7612, 59.0], [58.930599, 59.0], [59.012501, 120.0], [69.561203, 103.0], [69.564201, 370.0], [72.991898, 101.0], [79.955902, 80.0], [81.0336, 73.0], [83.049301, 71.0], [84.043297, 73.0], [96.780701, 143.0], [109.064201, 123.0], [110.812698, 73.0], [182.952499, 61.0], [196.441605, 54.0], [235.722397, 51.0], [242.389603, 54.0], [277.093109, 69.0], [389.306885, 101.0], [461.325195, 120.0], [479.336304, 139.0], [505.318695, 175.0], [523.331116, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 590.5227 Da; putative annotation: N/A; putative formula: C45H66O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.558000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:8937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352612", "EXTRACTSCAN": "31073", "SCANS": "31073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-4490000000-c8ab41c02e18684e0cb5"}, "peaks": [[59.012699, 41.0], [71.012703, 148.0], [72.991898, 83.0], [73.028503, 18.0], [75.007698, 294.0], [85.028503, 262.0], [87.007896, 49.0], [89.023499, 49.0], [92.217499, 88.0], [95.012901, 78.0], [99.007896, 152.0], [103.002899, 72.0], [113.023697, 716.0], [113.031799, 34.0], [115.003098, 39.0], [117.018501, 94.0], [129.018494, 43.0], [139.972504, 17.0], [147.502502, 17.0], [157.012604, 44.0], [175.023697, 102.0], [175.313599, 19.0], [181.060394, 17.0], [186.253098, 16.0], [193.033707, 55.0], [205.070602, 26.0], [231.049103, 19.0], [249.059906, 130.0], [255.231506, 538.0], [269.247101, 373.0], [281.223206, 17.0], [281.246796, 605.0], [295.26239, 999.0], [297.278015, 61.0], [531.31427, 46.0], [545.330383, 77.0], [613.430176, 17.0], [771.035217, 17.0], [783.55542, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 688.2833 Da; putative annotation: N/A; putative formula: C28H45N6O12P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.339000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:831_SPC-WM_n:scan:6057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352613", "EXTRACTSCAN": "31074", "SCANS": "31074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-4921000000-7794adc4b79d9c2d2620"}, "peaks": [[78.958099, 235.0], [85.028, 101.0], [87.008003, 60.0], [89.023697, 999.0], [97.438698, 65.0], [100.932701, 185.0], [101.016403, 69.0], [101.023598, 957.0], [102.027, 93.0], [113.023598, 510.0], [114.026703, 67.0], [115.919403, 207.0], [116.919998, 103.0], [119.033997, 227.0], [140.318802, 72.0], [143.033203, 122.0], [152.995697, 376.0], [161.044907, 127.0], [253.596893, 70.0], [283.264099, 554.0], [284.267303, 331.0], [305.033997, 124.0], [359.297302, 169.0], [360.299805, 79.0], [419.259399, 113.0], [420.259796, 114.0], [436.546692, 82.0], [659.616089, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 154.0996 Da; putative annotation: N/A; putative formula: C9H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352614", "EXTRACTSCAN": "31075", "SCANS": "31075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9517000000-bacffd4fb1a0c12a9fec"}, "peaks": [[57.0336, 123.0], [59.012798, 485.0], [69.0336, 95.0], [71.012802, 324.0], [72.992302, 397.0], [73.028702, 410.0], [75.007797, 417.0], [83.012802, 162.0], [83.049202, 138.0], [85.028702, 396.0], [86.023903, 114.0], [87.007896, 319.0], [89.023697, 118.0], [95.0494, 138.0], [97.028397, 139.0], [98.023804, 89.0], [99.007797, 135.0], [99.044197, 231.0], [101.023499, 251.0], [101.060303, 90.0], [107.049301, 104.0], [109.028503, 133.0], [110.023804, 175.0], [111.044502, 237.0], [113.023903, 211.0], [113.060303, 119.0], [115.0392, 218.0], [123.044998, 182.0], [125.060402, 127.0], [127.039101, 149.0], [137.059906, 131.0], [149.060196, 99.0], [161.096802, 84.0], [189.092194, 131.0], [190.087006, 89.0], [207.049896, 103.0], [216.104904, 100.0], [225.699402, 187.0], [273.1185, 104.0], [275.138611, 100.0], [303.098694, 172.0], [303.138214, 165.0], [317.1091, 167.0], [317.147614, 119.0], [335.117188, 328.0], [335.164001, 88.0], [343.139099, 146.0], [361.139313, 252.0], [379.107208, 906.0], [379.158386, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 186.1049 Da; putative annotation: N/A; putative formula: C6H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352615", "EXTRACTSCAN": "31076", "SCANS": "31076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9687000000-7120f98ca7f825c0e71d"}, "peaks": [[57.0336, 166.0], [59.012798, 441.0], [71.0131, 152.0], [72.992302, 311.0], [73.028603, 423.0], [75.007797, 140.0], [85.028503, 221.0], [87.007896, 200.0], [95.0495, 129.0], [97.028801, 214.0], [97.064903, 151.0], [99.044197, 167.0], [109.028503, 119.0], [111.044296, 122.0], [123.044899, 143.0], [123.080299, 131.0], [125.024399, 118.0], [125.059601, 148.0], [137.060593, 141.0], [137.097, 160.0], [149.060593, 161.0], [161.059799, 110.0], [163.075897, 140.0], [163.113205, 115.0], [173.060501, 113.0], [187.113907, 117.0], [199.112396, 134.0], [201.091995, 147.0], [203.1082, 151.0], [205.087402, 137.0], [215.108093, 116.0], [217.123505, 202.0], [219.4496, 157.0], [219.475403, 442.0], [231.104904, 129.0], [231.138397, 137.0], [243.141907, 124.0], [261.1138, 293.0], [261.149597, 193.0], [275.130615, 137.0], [277.107513, 117.0], [287.130188, 147.0], [305.140289, 225.0], [335.151398, 128.0], [337.127289, 117.0], [337.167114, 169.0], [349.131592, 122.0], [363.1492, 109.0], [381.114807, 336.0], [381.160095, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 117.0042 Da; putative annotation: N/A; putative formula: C7H3NO-1S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:2348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352616", "EXTRACTSCAN": "31077", "SCANS": "31077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9560000000-0770852974ff37fe9e9e"}, "peaks": [[50.876598, 21.0], [51.092201, 19.0], [54.869598, 21.0], [55.028801, 22.0], [57.0331, 75.0], [58.655701, 20.0], [59.012501, 116.0], [61.9869, 203.0], [68.994301, 34.0], [71.012398, 161.0], [72.991699, 73.0], [74.641701, 25.0], [83.012299, 26.0], [84.432404, 21.0], [85.028099, 255.0], [87.007599, 136.0], [89.023003, 329.0], [92.177399, 26.0], [96.958801, 43.0], [99.007599, 50.0], [101.730103, 24.0], [102.987801, 37.0], [111.007301, 27.0], [112.295303, 23.0], [112.984299, 87.0], [115.002403, 182.0], [129.018204, 185.0], [130.982407, 101.0], [156.938797, 28.0], [157.010696, 119.0], [158.977905, 108.0], [159.028503, 59.0], [165.0392, 32.0], [209.065994, 999.0], [210.068893, 70.0], [294.044495, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 77.9866 Da; putative annotation: N/A; putative formula: CH3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_ElAB12n2_18:scan:4459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352617", "EXTRACTSCAN": "31078", "SCANS": "31078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5940700000-6d5a6eedd432062d52dc"}, "peaks": [[59.012901, 252.0], [68.994499, 99.0], [71.012802, 340.0], [72.991997, 110.0], [74.023399, 85.0], [75.007599, 224.0], [80.963799, 86.0], [85.028397, 293.0], [87.007797, 90.0], [89.023499, 314.0], [95.012901, 88.0], [96.959, 93.0], [99.007599, 181.0], [101.023399, 281.0], [112.984299, 314.0], [113.023399, 686.0], [114.026901, 87.0], [119.033897, 80.0], [123.044098, 207.0], [124.047997, 85.0], [125.0233, 86.0], [161.044907, 141.0], [165.863602, 67.0], [167.033707, 742.0], [168.037399, 543.0], [169.039307, 126.0], [174.054993, 79.0], [193.0336, 68.0], [197.021393, 219.0], [219.428299, 81.0], [227.054001, 83.0], [232.054993, 68.0], [249.060699, 401.0], [250.065399, 304.0], [251.066299, 89.0], [255.003693, 102.0], [257.041901, 291.0], [267.070496, 130.0], [268.073792, 133.0], [291.128387, 167.0], [294.979614, 67.0], [341.108185, 161.0], [374.214813, 70.0], [375.172913, 66.0], [389.186005, 70.0], [400.099701, 101.0], [418.107086, 548.0], [418.178314, 999.0], [419.097595, 758.0], [419.190613, 713.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 628.9753 Da; putative annotation: N/A; putative formula: C24H19N7S7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "808.031000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:384_SPC-WM_n:scan:6373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352618", "EXTRACTSCAN": "31079", "SCANS": "31079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-6908000000-240953605131e98861e9"}, "peaks": [[78.958298, 25.0], [83.013199, 47.0], [85.028702, 95.0], [87.008003, 55.0], [89.023697, 999.0], [95.0131, 62.0], [99.008003, 12.0], [101.023598, 917.0], [113.023697, 446.0], [113.032799, 14.0], [119.034203, 205.0], [125.023697, 14.0], [131.034393, 44.0], [140.011002, 32.0], [143.034393, 70.0], [149.045105, 25.0], [161.045105, 83.0], [179.055695, 25.0], [196.0383, 27.0], [237.222702, 35.0], [263.237915, 40.0], [305.048309, 17.0], [333.280609, 19.0], [334.283508, 17.0], [347.332489, 24.0], [359.295807, 727.0], [360.299194, 717.0], [361.306793, 76.0], [362.314911, 38.0], [364.359009, 36.0], [365.342407, 83.0], [390.374115, 100.0], [406.368988, 24.0], [446.306091, 30.0], [447.310699, 29.0], [464.314789, 57.0], [465.319214, 64.0], [598.593323, 13.0], [616.603821, 18.0], [628.610229, 12.0], [646.614624, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 631.6675 Da; putative annotation: N/A; putative formula: C43H85NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.724000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:918_SFG-WM_n:scan:7035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352619", "EXTRACTSCAN": "31080", "SCANS": "31080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-f0f3a27bf96cb1cc26de"}, "peaks": [[83.012703, 42.0], [85.028503, 101.0], [87.0075, 42.0], [89.023399, 999.0], [89.028801, 16.0], [95.012703, 57.0], [99.007599, 14.0], [101.023399, 873.0], [101.0298, 13.0], [113.014397, 19.0], [113.023399, 447.0], [119.025101, 17.0], [119.033897, 202.0], [125.023903, 11.0], [131.034302, 46.0], [143.033905, 74.0], [149.044098, 16.0], [152.994995, 38.0], [161.044907, 72.0], [179.055496, 25.0], [202.013504, 10.0], [237.221603, 37.0], [263.236298, 22.0], [281.247101, 22.0], [282.109589, 10.0], [283.263092, 55.0], [305.034912, 31.0], [349.34549, 26.0], [361.31131, 41.0], [366.373108, 28.0], [367.356689, 74.0], [392.389313, 97.0], [408.384399, 29.0], [419.253693, 13.0], [618.625916, 21.0], [630.619324, 12.0], [648.628418, 94.0], [709.517883, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALLOSE (delta mass: 463.8239 Da; putative annotation: N/A; putative formula: C16H4N2O-1S8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000798:scan:2800", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352620", "EXTRACTSCAN": "31081", "SCANS": "31081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9456111000-37256bd479e2a80f2f21"}, "peaks": [[50.7631, 33.0], [59.012501, 681.0], [61.9869, 138.0], [62.142799, 34.0], [63.5396, 40.0], [71.012497, 208.0], [75.007401, 54.0], [78.917397, 58.0], [78.957703, 209.0], [84.989098, 999.0], [89.023003, 476.0], [101.023201, 318.0], [113.022903, 159.0], [115.038803, 32.0], [119.0336, 182.0], [131.0336, 37.0], [142.263306, 36.0], [143.034195, 44.0], [152.9944, 384.0], [161.044998, 61.0], [179.054703, 126.0], [213.047302, 55.0], [213.056198, 42.0], [243.395996, 35.0], [255.232101, 205.0], [256.234802, 39.0], [279.232788, 367.0], [280.237488, 36.0], [281.247803, 313.0], [282.252899, 68.0], [283.263611, 524.0], [284.267395, 182.0], [303.23291, 222.0], [304.237305, 235.0], [305.216003, 357.0], [305.248291, 179.0], [311.222687, 39.0], [325.203705, 33.0], [327.232391, 133.0], [339.201294, 45.0], [341.108612, 316.0], [342.111603, 47.0], [375.394806, 36.0], [386.291992, 329.0], [480.441711, 546.0], [560.408691, 212.0], [582.549072, 129.0], [624.606995, 35.0], [642.429077, 123.0], [642.490906, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1413.2647 Da; putative annotation: N/A; putative formula: C92H156N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1592.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:806_SPC-WM_n:scan:6363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352621", "EXTRACTSCAN": "31082", "SCANS": "31082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3609000000-66bdd847842a184bdcc8"}, "peaks": [[89.023697, 754.0], [99.871399, 98.0], [101.023499, 716.0], [113.023697, 290.0], [119.033699, 198.0], [123.637703, 101.0], [143.035004, 115.0], [161.043793, 118.0], [187.319199, 122.0], [305.024414, 130.0], [305.055786, 187.0], [333.279388, 999.0], [334.28299, 578.0], [359.296997, 282.0], [360.299988, 113.0], [361.305786, 107.0], [521.625122, 124.0], [1027.486084, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 509.7749 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.831000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:384_SFG-GM_n:scan:3243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352622", "EXTRACTSCAN": "31083", "SCANS": "31083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-4910500000-62c1144e688fe1b78ec8"}, "peaks": [[83.5812, 24.0], [85.028801, 99.0], [87.008102, 26.0], [89.023598, 875.0], [90.555099, 30.0], [95.012703, 58.0], [101.023499, 785.0], [104.763298, 29.0], [113.023598, 412.0], [113.0429, 35.0], [119.034203, 474.0], [119.042999, 45.0], [127.374702, 29.0], [131.034195, 54.0], [143.034607, 73.0], [161.044601, 73.0], [181.158997, 34.0], [198.187103, 57.0], [199.1707, 112.0], [224.201202, 190.0], [237.222198, 52.0], [240.195694, 83.0], [263.23819, 103.0], [305.048004, 94.0], [369.353302, 29.0], [432.420685, 42.0], [448.415985, 44.0], [450.432495, 86.0], [462.433105, 33.0], [480.441986, 999.0], [481.446594, 119.0], [642.487976, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 547.566 Da; putative annotation: N/A; putative formula: C33H69N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "726.622000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:831_SFG-WM_n:scan:5214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352623", "EXTRACTSCAN": "31084", "SCANS": "31084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6912010000-7d4544d034242e9fb511"}, "peaks": [[78.958099, 19.0], [83.012802, 39.0], [83.084999, 17.0], [85.028702, 97.0], [87.007797, 56.0], [89.023499, 999.0], [89.028603, 15.0], [89.029999, 26.0], [95.012802, 69.0], [101.023399, 943.0], [101.031197, 32.0], [110.340202, 18.0], [113.023399, 443.0], [113.030296, 10.0], [119.033897, 215.0], [131.033493, 40.0], [143.033905, 71.0], [152.996094, 19.0], [161.044693, 84.0], [179.055206, 17.0], [193.677399, 16.0], [193.949997, 18.0], [220.840302, 18.0], [221.158707, 18.0], [237.219894, 31.0], [263.237396, 29.0], [265.252991, 28.0], [279.230804, 21.0], [281.247711, 38.0], [282.280304, 26.0], [283.263885, 123.0], [305.018402, 19.0], [305.053589, 51.0], [305.247894, 270.0], [306.251709, 53.0], [307.256012, 31.0], [308.296204, 90.0], [324.287506, 21.0], [481.039215, 20.0], [527.71582, 17.0], [532.80188, 19.0], [534.52063, 24.0], [546.517578, 20.0], [547.63147, 17.0], [564.537109, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 664.5434 Da; putative annotation: N/A; putative formula: C44H72O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.599000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-GM_n:scan:6765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352624", "EXTRACTSCAN": "31085", "SCANS": "31085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-b4ab402fc12eff694005"}, "peaks": [[78.958298, 44.0], [83.0131, 56.0], [85.028503, 86.0], [86.190102, 48.0], [89.023598, 999.0], [99.881104, 46.0], [101.023598, 807.0], [113.023598, 390.0], [119.034698, 235.0], [131.034103, 44.0], [143.034302, 82.0], [161.045303, 99.0], [165.767807, 42.0], [179.054398, 50.0], [273.8909, 55.0], [305.028198, 85.0], [305.062195, 55.0], [465.341003, 51.0], [635.618713, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 126.0684 Da; putative annotation: N/A; putative formula: C7H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352625", "EXTRACTSCAN": "31086", "SCANS": "31086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9650000000-a6b34e6adcc1aacf0f97"}, "peaks": [[57.0336, 121.0], [59.012798, 332.0], [71.012604, 169.0], [71.049103, 96.0], [72.992104, 220.0], [73.028397, 360.0], [75.007797, 199.0], [81.0336, 70.0], [83.012703, 72.0], [83.049301, 158.0], [85.028503, 214.0], [87.007599, 196.0], [87.044296, 158.0], [95.049103, 136.0], [97.028397, 169.0], [97.064903, 91.0], [99.007797, 67.0], [99.044098, 248.0], [101.023201, 208.0], [101.059898, 72.0], [107.049202, 123.0], [109.064697, 134.0], [111.0448, 140.0], [111.080704, 84.0], [113.0233, 133.0], [113.059898, 129.0], [115.039398, 94.0], [123.044403, 76.0], [125.023804, 64.0], [125.059898, 139.0], [127.038696, 86.0], [129.018402, 127.0], [135.0439, 64.0], [137.059799, 88.0], [139.039993, 93.0], [139.0755, 95.0], [151.075806, 91.0], [153.056702, 64.0], [153.091003, 67.0], [165.092194, 68.0], [180.989502, 67.0], [213.113297, 81.0], [215.093002, 75.0], [220.496796, 190.0], [220.523407, 152.0], [257.101288, 166.0], [271.083313, 70.0], [271.117889, 89.0], [289.094604, 100.0], [289.128998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 68.0252 Da; putative annotation: N/A; putative formula: C4H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "176.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P24_NEG:scan:1956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352626", "EXTRACTSCAN": "31087", "SCANS": "31087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-1900000000-7e5116f87206f3f60ad0"}, "peaks": [[58.429001, 30.0], [59.012402, 34.0], [59.364101, 29.0], [65.997101, 29.0], [67.808197, 25.0], [72.783798, 27.0], [81.826302, 32.0], [90.2183, 28.0], [92.049202, 109.0], [94.322899, 35.0], [95.7472, 31.0], [106.064903, 66.0], [108.044098, 108.0], [120.044296, 32.0], [123.030296, 36.0], [132.044006, 172.0], [133.028, 93.0], [134.059799, 439.0], [146.059601, 53.0], [148.039093, 71.0], [150.054901, 96.0], [174.054703, 200.0], [176.034607, 43.0], [176.070602, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 212.0854 Da; putative annotation: Massbank:PR308256 alpha,beta-Dihydroresveratrol; putative formula: C14H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352627", "EXTRACTSCAN": "31088", "SCANS": "31088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9200000000-0530390e06c79c77bc39"}, "peaks": [[56.787701, 123.0], [58.1469, 103.0], [59.013599, 264.0], [59.701199, 89.0], [61.590801, 102.0], [68.251297, 114.0], [71.013802, 999.0], [72.993103, 158.0], [75.008904, 159.0], [79.957603, 249.0], [81.034897, 947.0], [85.029999, 510.0], [87.4459, 127.0], [113.025497, 484.0], [123.046097, 556.0], [229.088104, 129.0], [290.990906, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylmannosamine (delta mass: 270.113 Da; putative annotation: N/A; putative formula: C12H19N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "490.196000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_18:scan:4175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352628", "EXTRACTSCAN": "31089", "SCANS": "31089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0r00-2920000000-b4593f34486754b53f83"}, "peaks": [[59.012299, 146.0], [71.012199, 97.0], [71.931503, 15.0], [73.013802, 71.0], [73.027802, 164.0], [75.029503, 81.0], [79.230698, 12.0], [83.012398, 20.0], [89.022598, 50.0], [97.027702, 94.0], [100.038803, 190.0], [101.022797, 358.0], [101.527702, 12.0], [105.428299, 12.0], [107.044098, 18.0], [107.052498, 999.0], [112.039299, 21.0], [115.038696, 19.0], [119.033401, 159.0], [125.023499, 15.0], [142.049805, 15.0], [143.033401, 16.0], [155.586395, 12.0], [160.060501, 56.0], [161.044098, 230.0], [170.487396, 14.0], [181.015396, 12.0], [197.350098, 13.0], [197.366699, 95.0], [202.071106, 100.0], [210.711197, 13.0], [220.082001, 87.0], [258.395294, 13.0], [262.092407, 347.0], [284.089905, 14.0], [293.5625, 13.0], [299.373291, 15.0], [299.419189, 14.0], [304.102814, 107.0], [322.113098, 18.0], [356.378204, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 378.1328 Da; putative annotation: N/A; putative formula: C20H18N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:2355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352629", "EXTRACTSCAN": "31090", "SCANS": "31090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y1-7910000000-0835037e02ba63019dc4"}, "peaks": [[57.033699, 270.0], [59.012901, 543.0], [71.012901, 363.0], [72.992203, 433.0], [73.028603, 769.0], [75.007797, 387.0], [80.915901, 181.0], [81.033798, 238.0], [83.048897, 219.0], [85.028503, 572.0], [87.007896, 501.0], [87.044296, 293.0], [89.023804, 193.0], [95.049301, 207.0], [97.028503, 388.0], [99.008003, 275.0], [99.044098, 388.0], [101.023499, 401.0], [107.0494, 325.0], [111.007896, 188.0], [111.044701, 321.0], [113.023201, 328.0], [115.038902, 196.0], [116.927498, 267.0], [121.065002, 254.0], [123.044296, 335.0], [125.023399, 241.0], [125.060303, 209.0], [129.018799, 270.0], [133.065598, 323.0], [135.044403, 190.0], [137.059296, 180.0], [139.039902, 221.0], [141.055405, 283.0], [145.049103, 173.0], [147.080597, 212.0], [149.060104, 266.0], [151.0392, 192.0], [151.076294, 179.0], [153.054199, 224.0], [160.841599, 365.0], [162.837799, 239.0], [163.076004, 193.0], [165.055405, 347.0], [173.060593, 177.0], [219.716202, 999.0], [235.346695, 174.0], [248.132706, 174.0], [303.158386, 300.0], [541.196106, 463.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 338.2973 Da; putative annotation: N/A; putative formula: C25H38)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T28_Final:scan:13219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352630", "EXTRACTSCAN": "31091", "SCANS": "31091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9550100000-4f17480ea2c2a99f0e29"}, "peaks": [[57.033901, 126.0], [57.110699, 87.0], [59.0131, 213.0], [59.683899, 89.0], [60.642399, 89.0], [61.987801, 105.0], [68.840103, 92.0], [69.044197, 97.0], [71.013298, 197.0], [73.028999, 160.0], [75.008202, 302.0], [79.498199, 118.0], [83.060097, 116.0], [84.588303, 93.0], [85.029099, 346.0], [89.024002, 169.0], [91.265099, 99.0], [91.9123, 170.0], [91.914703, 170.0], [94.671997, 107.0], [95.337303, 125.0], [102.093498, 94.0], [107.394897, 123.0], [109.474098, 111.0], [112.985497, 250.0], [113.0243, 610.0], [119.320999, 119.0], [123.481003, 99.0], [129.749603, 102.0], [152.970505, 111.0], [155.534805, 108.0], [175.024506, 107.0], [193.913193, 141.0], [237.425293, 109.0], [249.061707, 170.0], [281.248596, 999.0], [282.252014, 278.0], [296.786896, 161.0], [297.747711, 141.0], [413.061096, 120.0], [485.328613, 238.0], [531.318726, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of fructose 6-phosphate - 30.0 eV (delta mass: 162.1587 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:3086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352631", "EXTRACTSCAN": "31092", "SCANS": "31092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-0597900000-c9c476d41892c589b97b"}, "peaks": [[59.014599, 45.0], [128.035706, 317.0], [130.086304, 207.0], [136.042404, 86.0], [142.053497, 59.0], [154.063904, 61.0], [161.042694, 62.0], [179.052704, 105.0], [184.0746, 40.0], [185.057205, 53.0], [195.050507, 55.0], [195.089706, 69.0], [196.055099, 69.0], [199.069397, 42.0], [214.039093, 43.0], [215.141205, 187.0], [225.031204, 44.0], [241.007294, 76.0], [241.117599, 175.0], [248.140396, 62.0], [249.093903, 62.0], [259.128906, 604.0], [259.17749, 47.0], [259.192596, 119.0], [260.137207, 63.0], [274.089386, 146.0], [276.091888, 82.0], [277.090607, 131.0], [291.095306, 168.0], [292.129089, 117.0], [293.083099, 67.0], [313.142395, 69.0], [331.147308, 863.0], [331.208496, 188.0], [333.145599, 90.0], [339.177887, 72.0], [343.154602, 55.0], [361.163788, 93.0], [361.223785, 149.0], [377.185303, 57.0], [385.160492, 96.0], [403.113586, 79.0], [403.164398, 138.0], [421.063904, 60.0], [421.092712, 81.0], [421.124908, 443.0], [421.144104, 121.0], [421.17569, 999.0], [421.196594, 212.0], [421.225189, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 713.4463 Da; putative annotation: N/A; putative formula: C36H63N3O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "906.482000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:6360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352632", "EXTRACTSCAN": "31093", "SCANS": "31093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-6901000200-918251f3ec3e2555599c"}, "peaks": [[65.556999, 129.0], [67.547401, 118.0], [68.3312, 127.0], [70.137901, 105.0], [71.012901, 410.0], [72.0355, 110.0], [72.992104, 330.0], [74.472603, 158.0], [76.231796, 100.0], [85.028503, 154.0], [89.023499, 135.0], [89.733902, 114.0], [103.0765, 164.0], [106.228897, 137.0], [112.984901, 170.0], [113.023697, 682.0], [113.932297, 109.0], [133.013397, 300.0], [151.616898, 109.0], [154.995499, 999.0], [193.0345, 127.0], [194.140701, 114.0], [200.664307, 127.0], [215.016602, 157.0], [300.783203, 117.0], [303.497009, 210.0], [303.515594, 168.0], [539.89502, 142.0], [597.168701, 150.0], [702.52002, 272.0], [724.501404, 305.0], [725.500793, 201.0], [863.756226, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 176.0315 Da; putative annotation: N/A; putative formula: C6H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "517.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:1332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352633", "EXTRACTSCAN": "31094", "SCANS": "31094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5902050000-071ed19cdb095e6055ba"}, "peaks": [[54.444901, 65.0], [58.441601, 73.0], [59.012901, 213.0], [59.4529, 75.0], [63.0788, 66.0], [63.9184, 69.0], [65.012001, 69.0], [65.660103, 72.0], [65.870003, 82.0], [85.028297, 104.0], [89.0233, 129.0], [95.279404, 73.0], [100.246399, 70.0], [101.0233, 137.0], [103.002296, 87.0], [113.023399, 551.0], [119.033897, 138.0], [146.285797, 81.0], [175.023804, 101.0], [175.060303, 220.0], [179.055206, 149.0], [185.026901, 72.0], [193.034195, 98.0], [228.082794, 76.0], [290.020996, 88.0], [303.510712, 273.0], [305.305206, 94.0], [307.549103, 78.0], [428.718903, 80.0], [517.100098, 122.0], [517.140381, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 40.0 eV (delta mass: 208.1833 Da; putative annotation: N/A; putative formula: C14H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5F_neg:scan:2938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352634", "EXTRACTSCAN": "31095", "SCANS": "31095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-6911000000-c237bf0175ed92bde470"}, "peaks": [[59.012699, 106.0], [68.710197, 21.0], [68.994698, 541.0], [71.012703, 166.0], [72.991798, 24.0], [73.028198, 43.0], [85.028397, 55.0], [87.007797, 37.0], [89.0233, 131.0], [99.007698, 62.0], [101.023499, 119.0], [112.984596, 999.0], [113.0233, 86.0], [119.033897, 60.0], [131.033798, 88.0], [133.140305, 22.0], [145.049805, 31.0], [161.044205, 107.0], [168.868393, 21.0], [179.054993, 79.0], [188.297394, 23.0], [211.437103, 21.0], [217.542892, 140.0], [221.066803, 122.0], [225.185593, 76.0], [303.296387, 33.0], [328.187805, 20.0], [370.201691, 101.0], [371.203308, 28.0], [372.222107, 35.0], [435.399414, 23.0], [452.694, 24.0], [484.193298, 43.0], [485.197693, 34.0], [485.346191, 21.0], [551.322205, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 361.9646 Da; putative annotation: N/A; putative formula: C11H6N8O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_DIA_01_NEGATIVE_RPLC:scan:9943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352635", "EXTRACTSCAN": "31096", "SCANS": "31096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-9410240000-0b7329ad318b7da05d0c"}, "peaks": [[57.033298, 111.0], [59.012501, 307.0], [61.986801, 77.0], [71.012398, 293.0], [72.9916, 220.0], [74.023102, 75.0], [75.007202, 615.0], [78.957397, 128.0], [85.028, 642.0], [87.007301, 143.0], [89.022903, 120.0], [95.012299, 105.0], [96.958603, 890.0], [99.007202, 140.0], [100.038696, 103.0], [101.022797, 55.0], [103.002098, 51.0], [113.022903, 704.0], [115.002197, 54.0], [118.964798, 176.0], [146.960007, 233.0], [168.981003, 70.0], [174.954895, 151.0], [175.023697, 94.0], [193.034805, 73.0], [196.975098, 85.0], [202.070694, 49.0], [216.966095, 66.0], [230.959396, 93.0], [238.9953, 88.0], [242.999496, 63.0], [258.97699, 69.0], [264.994598, 59.0], [311.133392, 78.0], [335.081696, 185.0], [357.10199, 71.0], [404.250488, 56.0], [437.235199, 146.0], [449.149597, 123.0], [465.248993, 423.0], [466.251709, 124.0], [511.289612, 74.0], [520.328613, 144.0], [521.330688, 53.0], [532.235474, 999.0], [533.108398, 146.0], [533.235107, 421.0], [534.237915, 153.0], [550.229187, 48.0], [555.219788, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 632.5865 Da; putative annotation: N/A; putative formula: C41H72N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.643000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:6966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352636", "EXTRACTSCAN": "31097", "SCANS": "31097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5900000000-833191026970171ae6e2"}, "peaks": [[78.958298, 12.0], [83.013199, 44.0], [85.028702, 106.0], [86.031502, 11.0], [87.008003, 56.0], [89.023598, 999.0], [89.028702, 17.0], [90.0271, 66.0], [95.0131, 68.0], [97.028198, 11.0], [101.023598, 938.0], [101.0299, 14.0], [102.026901, 84.0], [113.023697, 444.0], [113.032898, 16.0], [114.026901, 61.0], [119.034103, 239.0], [120.037498, 20.0], [125.023499, 17.0], [131.034607, 53.0], [143.034393, 69.0], [144.037094, 11.0], [149.044907, 18.0], [152.995407, 14.0], [161.044693, 68.0], [168.042099, 24.0], [179.055801, 31.0], [237.222702, 20.0], [238.226501, 11.0], [263.23819, 25.0], [305.029388, 18.0], [320.772308, 10.0], [366.371887, 15.0], [367.36319, 36.0], [368.362, 40.0], [392.390503, 43.0], [393.394287, 57.0], [409.38681, 18.0], [601.613525, 13.0], [617.608826, 13.0], [619.623779, 14.0], [648.63147, 16.0], [649.633606, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 641.6106 Da; putative annotation: N/A; putative formula: C43H79NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "820.667000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:738_SPC-WM_n:scan:6283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352637", "EXTRACTSCAN": "31098", "SCANS": "31098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6932000000-4de8ee0b41c4455fb67e"}, "peaks": [[83.012299, 53.0], [89.023697, 999.0], [93.300499, 57.0], [95.012703, 62.0], [97.066597, 56.0], [101.023598, 858.0], [113.023697, 419.0], [119.034302, 229.0], [131.033905, 83.0], [143.034393, 87.0], [161.044601, 91.0], [184.552399, 54.0], [212.237305, 250.0], [212.263199, 257.0], [281.246704, 124.0], [282.253387, 97.0], [283.255615, 72.0], [305.043091, 137.0], [305.189606, 55.0], [310.284607, 65.0], [359.296509, 69.0], [360.298401, 67.0], [379.357788, 90.0], [404.390991, 107.0], [473.367493, 65.0], [536.584106, 61.0], [644.103516, 60.0], [658.608215, 92.0], [707.957825, 72.0], [755.951416, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-Gln (delta mass: 25.9788 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352638", "EXTRACTSCAN": "31099", "SCANS": "31099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-4910000000-30ea92c3570538f81bdd"}, "peaks": [[70.028397, 53.0], [72.367302, 51.0], [72.391701, 44.0], [74.221397, 46.0], [82.914101, 61.0], [84.044098, 119.0], [94.9795, 79.0], [96.007599, 615.0], [101.070198, 66.0], [109.039101, 84.0], [109.727303, 45.0], [109.734802, 47.0], [113.034203, 999.0], [113.440598, 54.0], [114.018402, 79.0], [126.896896, 54.0], [127.049797, 328.0], [128.033997, 62.0], [145.060699, 125.0], [146.684204, 63.0], [198.089005, 68.0], [231.0327, 52.0], [242.078003, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 588.5126 Da; putative annotation: N/A; putative formula: C39H64N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "781.548000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:6175", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352639", "EXTRACTSCAN": "31100", "SCANS": "31100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gvk-9480000100-99c877da5faa12b9bd40"}, "peaks": [[59.009998, 55.0], [59.012699, 303.0], [60.670601, 64.0], [63.899502, 59.0], [68.994598, 347.0], [71.012901, 244.0], [72.992104, 113.0], [75.007698, 438.0], [79.956497, 119.0], [85.028503, 375.0], [87.007698, 161.0], [89.0233, 79.0], [95.012901, 121.0], [96.959, 86.0], [99.007797, 219.0], [112.984497, 425.0], [113.0233, 589.0], [117.0186, 76.0], [160.633499, 55.0], [160.937607, 55.0], [175.024506, 99.0], [249.0625, 72.0], [253.2173, 663.0], [254.221405, 92.0], [256.717712, 63.0], [267.233002, 173.0], [281.247314, 261.0], [295.264313, 999.0], [296.266602, 320.0], [303.277893, 97.0], [303.311493, 58.0], [719.840576, 72.0], [781.547791, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 43.9896 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_leaves_3_5ul:scan:2228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352640", "EXTRACTSCAN": "31101", "SCANS": "31101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-8910000000-c1a78a3cb4b632cfb381"}, "peaks": [[56.007999, 136.0], [57.0336, 188.0], [59.012798, 206.0], [71.468903, 127.0], [87.007896, 999.0], [90.090698, 119.0], [96.7798, 125.0], [120.000397, 128.0], [129.018204, 608.0], [130.8992, 132.0], [133.893906, 132.0], [147.003403, 185.0], [150.250198, 143.0], [153.066498, 156.0], [157.013306, 182.0], [164.962296, 176.0], [172.940002, 142.0], [175.018295, 142.0], [202.527206, 127.0], [219.123306, 297.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060\"\" (delta mass: 312.2292 Da; putative annotation: N/A; putative formula: C18H32O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:6058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352641", "EXTRACTSCAN": "31102", "SCANS": "31102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-004d5cb86cac3d1c16cc"}, "peaks": [[72.991898, 25.0], [74.616402, 11.0], [81.738503, 11.0], [87.007797, 11.0], [87.171501, 11.0], [91.801498, 24.0], [98.460503, 10.0], [101.305397, 10.0], [102.292, 12.0], [120.543098, 11.0], [121.028198, 24.0], [122.0354, 15.0], [123.0438, 999.0], [123.056801, 15.0], [124.047302, 14.0], [134.035995, 17.0], [135.043793, 55.0], [137.023102, 11.0], [147.080307, 12.0], [147.348206, 13.0], [150.031403, 18.0], [151.038803, 156.0], [154.025299, 14.0], [161.022995, 17.0], [179.033295, 67.0], [193.050293, 19.0], [198.033997, 12.0], [211.060593, 100.0], [269.211212, 66.0], [287.221802, 15.0], [291.610596, 12.0], [449.253387, 23.0], [466.822601, 12.0], [481.280212, 41.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 25.9782 Da; putative annotation: N/A; putative formula: CH-2O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.024000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P21_NEG:scan:143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352642", "EXTRACTSCAN": "31103", "SCANS": "31103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5900000000-74067a8f64fb0dc67306"}, "peaks": [[55.017601, 88.0], [57.033298, 96.0], [58.0285, 120.0], [59.012699, 53.0], [68.996803, 44.0], [69.033203, 111.0], [69.629303, 89.0], [69.633202, 110.0], [71.012497, 104.0], [71.048599, 50.0], [72.117104, 37.0], [78.957603, 227.0], [83.012497, 547.0], [83.048698, 47.0], [85.028198, 186.0], [95.049301, 61.0], [95.092903, 43.0], [96.776901, 58.0], [97.027901, 52.0], [97.064598, 146.0], [98.023499, 71.0], [99.007401, 193.0], [111.000801, 61.0], [113.023003, 323.0], [122.8927, 471.0], [123.080299, 59.0], [125.022903, 57.0], [125.070297, 91.0], [125.095703, 999.0], [126.055603, 41.0], [127.002502, 249.0], [127.049797, 61.0], [143.034698, 52.0], [144.029205, 62.0], [155.997894, 57.0], [186.853897, 595.0], [187.023102, 99.0], [187.0383, 110.0], [187.095703, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 123.1046 Da; putative annotation: N/A; putative formula: C8H13N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine20_Top10_NEG:scan:1541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352643", "EXTRACTSCAN": "31104", "SCANS": "31104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400000000-32f84a8cdf4ecd88f236"}, "peaks": [[59.012901, 89.0], [59.013401, 118.0], [59.013802, 88.0], [71.012001, 102.0], [71.012497, 280.0], [71.0131, 475.0], [71.013702, 598.0], [71.014198, 449.0], [71.014801, 253.0], [71.015404, 72.0], [72.991096, 133.0], [72.991699, 399.0], [72.992203, 719.0], [72.992798, 999.0], [72.993401, 843.0], [72.994003, 503.0], [72.994598, 184.0], [79.956001, 68.0], [79.956703, 110.0], [79.957397, 121.0], [79.958099, 82.0], [85.028099, 101.0], [85.028801, 177.0], [85.029602, 234.0], [85.030296, 185.0], [85.031097, 106.0], [103.001701, 109.0], [103.002701, 202.0], [103.0037, 279.0], [103.0047, 229.0], [103.005699, 134.0], [113.022202, 120.0], [113.0233, 225.0], [113.024498, 319.0], [113.025597, 271.0], [113.026802, 160.0], [133.013, 76.0], [133.014404, 102.0], [133.0159, 78.0], [140.104599, 59.0], [140.106201, 122.0], [140.107803, 183.0], [140.109406, 165.0], [140.110901, 100.0], [182.113403, 70.0], [182.115707, 151.0], [182.117996, 236.0], [182.1203, 227.0], [182.122696, 140.0], [182.125, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 506.2883 Da; putative annotation: N/A; putative formula: C31H43N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.344000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352644", "EXTRACTSCAN": "31105", "SCANS": "31105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5442009000-38e6a79adea606b74038"}, "peaks": [[58.7938, 45.0], [59.012299, 150.0], [71.012497, 250.0], [74.011803, 48.0], [75.602402, 46.0], [79.737198, 53.0], [81.451401, 52.0], [85.028503, 64.0], [89.023003, 339.0], [99.401901, 49.0], [101.0233, 332.0], [113.023201, 143.0], [119.0336, 194.0], [137.934998, 46.0], [152.429993, 43.0], [161.0448, 80.0], [179.055405, 76.0], [293.12439, 930.0], [309.119812, 420.0], [331.189606, 66.0], [357.207001, 71.0], [459.2771, 81.0], [487.410889, 52.0], [605.329285, 95.0], [611.350098, 59.0], [621.334717, 64.0], [636.496521, 56.0], [639.3396, 999.0], [685.341797, 613.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 50.0278 Da; putative annotation: N/A; putative formula: C3H2N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL27_AAM_S1_W1:scan:2794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352645", "EXTRACTSCAN": "31106", "SCANS": "31106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1910000000-5fc6249c9063e2608507"}, "peaks": [[67.031097, 82.0], [70.0289, 212.0], [71.014297, 129.0], [82.029701, 97.0], [83.052399, 42.0], [96.008904, 30.0], [97.039803, 76.0], [98.024597, 76.0], [109.040497, 302.0], [110.0233, 48.0], [110.0625, 145.0], [113.037804, 269.0], [115.003403, 82.0], [124.030098, 68.0], [126.040604, 17.0], [127.051201, 999.0], [128.036301, 243.0], [132.0336, 71.0], [137.072296, 81.0], [138.057205, 307.0], [139.051605, 308.0], [145.0634, 37.0], [153.066406, 76.0], [155.082703, 220.0], [163.054596, 20.0], [171.037399, 40.0], [181.062302, 310.0], [199.074905, 217.0], [225.011398, 92.0], [225.054993, 230.0], [243.060394, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 210.0894 Da; putative annotation: N/A; putative formula: C11H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E10_NEG:scan:2181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352646", "EXTRACTSCAN": "31107", "SCANS": "31107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9100300000-f37d12663fd458ab9b5e"}, "peaks": [[53.959202, 143.0], [54.275799, 146.0], [59.012501, 836.0], [71.012497, 521.0], [72.549797, 145.0], [83.012199, 231.0], [83.178703, 149.0], [89.023102, 187.0], [99.007202, 381.0], [101.023102, 375.0], [149.219498, 215.0], [227.091293, 156.0], [391.160889, 235.0], [421.171387, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gly-Glu (delta mass: 99.0689 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:5057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352647", "EXTRACTSCAN": "31108", "SCANS": "31108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8900000000-505583e9d1bf3a741262"}, "peaks": [[59.013401, 153.0], [59.013599, 133.0], [73.040298, 148.0], [73.040604, 200.0], [73.040901, 164.0], [74.023697, 136.0], [74.023903, 409.0], [74.0243, 728.0], [74.024597, 999.0], [74.024902, 833.0], [74.0252, 498.0], [74.025497, 183.0], [79.9571, 110.0], [79.957397, 127.0], [80.964897, 110.0], [80.965302, 115.0], [82.029602, 127.0], [82.029999, 115.0], [84.044899, 133.0], [84.045303, 211.0], [84.0457, 218.0], [84.045998, 140.0], [102.054802, 168.0], [102.055298, 339.0], [102.055801, 517.0], [102.056297, 495.0], [102.056801, 310.0], [102.057297, 139.0], [115.0868, 136.0], [115.087402, 198.0], [115.087997, 176.0], [116.071503, 145.0], [116.072098, 133.0], [125.071701, 119.0], [125.072403, 117.0], [128.033798, 181.0], [128.0345, 346.0], [128.035202, 507.0], [128.035904, 457.0], [128.036499, 277.0], [128.037201, 112.0], [129.102402, 125.0], [129.103104, 179.0], [129.103806, 155.0], [166.087906, 110.0], [173.090897, 144.0], [173.091995, 253.0], [173.093094, 337.0], [173.094193, 268.0], [173.095306, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 37.8716 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "216.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352648", "EXTRACTSCAN": "31109", "SCANS": "31109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9410000000-aa062e7851abf7fade7e"}, "peaks": [[71.014, 255.0], [74.025002, 63.0], [78.959396, 447.0], [78.963898, 19.0], [83.014198, 17.0], [85.030197, 15.0], [87.009598, 11.0], [89.019501, 14.0], [89.025101, 368.0], [95.014397, 12.0], [96.970497, 999.0], [101.025398, 362.0], [101.072998, 114.0], [113.025902, 96.0], [113.073402, 48.0], [119.035599, 92.0], [131.035599, 42.0], [143.034805, 41.0], [154.897507, 16.0], [155.081894, 12.0], [161.044403, 40.0], [170.891907, 30.0], [179.054199, 124.0], [187.070801, 61.0], [198.916199, 86.0], [217.029297, 187.0], [217.049896, 47.0], [217.084, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 123.9927 Da; putative annotation: N/A; putative formula: C2H5O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:69", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352649", "EXTRACTSCAN": "31110", "SCANS": "31110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adj-9101000000-a8257f1b7054030acb3a"}, "peaks": [[50.429699, 81.0], [51.168301, 89.0], [54.5341, 85.0], [59.012501, 413.0], [60.291302, 83.0], [62.589699, 73.0], [65.032898, 84.0], [68.996803, 93.0], [69.033203, 183.0], [70.084702, 155.0], [70.088303, 149.0], [71.012497, 436.0], [72.991898, 145.0], [73.028, 96.0], [74.0411, 73.0], [78.957703, 999.0], [80.963799, 88.0], [83.049004, 98.0], [85.028198, 188.0], [87.656197, 83.0], [89.0233, 89.0], [93.033302, 98.0], [96.775597, 91.0], [96.968498, 161.0], [97.028297, 300.0], [99.007599, 204.0], [99.044403, 85.0], [101.023697, 154.0], [111.044098, 109.0], [113.023003, 134.0], [140.993393, 86.0], [149.610001, 94.0], [152.995697, 117.0], [153.017502, 116.0], [171.005295, 109.0], [177.494904, 100.0], [213.017395, 128.0], [305.05191, 646.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 327.1133 Da; putative annotation: N/A; putative formula: C17H18N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "668.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_36_HILICneg:scan:14360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352650", "EXTRACTSCAN": "31111", "SCANS": "31111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9607107000-dc8260c5899571ae05e7"}, "peaks": [[59.014, 478.0], [71.014099, 260.0], [89.025002, 448.0], [101.024803, 231.0], [111.3218, 123.0], [128.277206, 137.0], [130.686798, 141.0], [179.056793, 220.0], [331.661194, 132.0], [341.111115, 142.0], [384.127594, 160.0], [385.124115, 322.0], [386.126495, 267.0], [488.157013, 195.0], [668.219788, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 197.9457 Da; putative annotation: N/A; putative formula: C8H-2N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.875000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC153:scan:528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352651", "EXTRACTSCAN": "31112", "SCANS": "31112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-2219300000-01af86c5313b7ef69597"}, "peaks": [[57.042599, 87.0], [59.885502, 79.0], [69.6922, 86.0], [82.373497, 91.0], [84.420502, 91.0], [91.907303, 111.0], [101.260399, 88.0], [123.968597, 96.0], [130.888306, 116.0], [142.507294, 97.0], [149.983093, 102.0], [190.969894, 109.0], [218.936203, 104.0], [257.644196, 109.0], [312.913605, 388.0], [314.911987, 129.0], [373.191803, 107.0], [375.105286, 117.0], [379.90271, 136.0], [380.899414, 999.0], [416.87619, 661.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdemethoxycurcumin (delta mass: 268.0287 Da; putative annotation: N/A; putative formula: C15H9O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C10_GC10_01_8323:scan:279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352652", "EXTRACTSCAN": "31113", "SCANS": "31113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05nb-0921020000-dae80f6dfac8b8d62f73"}, "peaks": [[111.715302, 139.0], [119.050003, 930.0], [135.318298, 187.0], [144.272705, 146.0], [145.026199, 999.0], [159.043594, 191.0], [161.060104, 171.0], [163.044907, 255.0], [170.396606, 82.0], [190.653595, 166.0], [231.066605, 774.0], [261.972412, 49.0], [289.096405, 126.0], [345.104706, 432.0], [507.158508, 891.0], [507.214813, 111.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 431.2581 Da; putative annotation: N/A; putative formula: C20H33N9S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "600.309000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C12_GC12_01_8423:scan:347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352653", "EXTRACTSCAN": "31114", "SCANS": "31114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0201190000-bf4f0ff349a0bc304800"}, "peaks": [[115.084999, 121.0], [151.035004, 142.0], [151.098404, 18.0], [177.051498, 59.0], [236.127594, 64.0], [299.406006, 53.0], [313.052185, 99.0], [368.149109, 69.0], [458.22229, 50.0], [465.497711, 88.0], [468.192505, 17.0], [483.223694, 37.0], [500.281708, 88.0], [512.263489, 101.0], [553.166321, 33.0], [554.28833, 999.0], [555.306885, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 222.1257 Da; putative annotation: N/A; putative formula: C13H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352654", "EXTRACTSCAN": "31115", "SCANS": "31115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9502000000-fcf7b61eeeb3becf9425"}, "peaks": [[57.0336, 619.0], [59.012901, 999.0], [71.012901, 222.0], [71.049004, 100.0], [72.992203, 124.0], [73.028503, 389.0], [75.007797, 153.0], [78.917801, 138.0], [83.049103, 261.0], [85.028397, 271.0], [87.007698, 896.0], [87.044197, 137.0], [89.023003, 145.0], [95.049202, 118.0], [97.028603, 131.0], [97.064903, 378.0], [99.044098, 300.0], [101.023399, 121.0], [109.064903, 111.0], [111.007698, 87.0], [111.044296, 154.0], [113.0597, 305.0], [115.038902, 117.0], [121.064499, 94.0], [123.044403, 86.0], [125.059799, 89.0], [127.038902, 209.0], [127.075203, 157.0], [129.054703, 264.0], [137.059692, 97.0], [137.096298, 111.0], [139.075104, 124.0], [141.091705, 114.0], [143.070496, 198.0], [155.070999, 88.0], [157.050705, 85.0], [157.086105, 94.0], [160.841599, 101.0], [165.127396, 103.0], [167.070099, 84.0], [171.1026, 103.0], [220.583496, 166.0], [220.610107, 180.0], [239.129807, 84.0], [309.171509, 82.0], [311.149902, 101.0], [327.1828, 100.0], [329.161804, 129.0], [371.166809, 474.0], [371.215515, 437.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benz[a]anthracen-1-ol, 8-methoxy-3-methyl- (delta mass: 170.3922 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S016:scan:5105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352655", "EXTRACTSCAN": "31116", "SCANS": "31116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0lkc-0590300000-e464f3f039ae7e00e3ee"}, "peaks": [[109.0186, 11.0], [110.027603, 52.0], [111.019096, 148.0], [113.028503, 11.0], [113.034798, 32.0], [123.048897, 22.0], [124.039001, 11.0], [129.102707, 11.0], [130.987701, 35.0], [131.082397, 200.0], [136.014404, 23.0], [138.0336, 53.0], [138.0383, 94.0], [140.035202, 95.0], [153.033997, 374.0], [173.096207, 292.0], [174.104202, 53.0], [181.039795, 303.0], [182.041199, 14.0], [183.048401, 156.0], [197.072998, 71.0], [209.048401, 58.0], [211.062698, 308.0], [215.107697, 999.0], [216.105698, 89.0], [219.004807, 45.0], [222.991104, 225.0], [227.100494, 83.0], [229.1138, 30.0], [230.1129, 91.0], [243.061798, 949.0], [244.068893, 128.0], [245.113907, 71.0], [249.082901, 32.0], [262.071106, 33.0], [267.100189, 99.0], [269.089691, 50.0], [279.051788, 67.0], [289.097687, 34.0], [416.126801, 21.0], [452.155914, 32.0], [452.174713, 64.0], [454.105713, 234.0], [455.110199, 85.0], [455.122589, 192.0], [456.134491, 215.0], [457.11441, 290.0], [457.139709, 44.0], [457.150513, 253.0], [457.189697, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Cystine (delta mass: 43.005 Da; putative annotation: N/A; putative formula: CHNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002509:Neg_AB8_0_TP6_1_R3:scan:5565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352656", "EXTRACTSCAN": "31117", "SCANS": "31117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3900000000-3d8383e70e4a307bf725"}, "peaks": [[64.951302, 51.0], [71.990097, 16.0], [74.005898, 641.0], [83.024101, 24.0], [85.039703, 44.0], [86.023697, 246.0], [87.026901, 10.0], [99.985001, 45.0], [104.904503, 11.0], [112.003304, 37.0], [117.011703, 230.0], [117.996101, 35.0], [118.1903, 11.0], [119.989998, 14.0], [120.011398, 999.0], [120.037903, 18.0], [121.0149, 15.0], [126.054604, 19.0], [129.0298, 93.0], [145.990601, 15.0], [151.983505, 430.0], [151.997299, 22.0], [161.002396, 27.0], [163.017395, 410.0], [165.253403, 12.0], [194.989502, 35.0], [196.042496, 45.0], [239.016098, 85.0], [242.986298, 17.0], [262.995514, 14.0], [281.004089, 14.0], [282.022308, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cys-Ser (delta mass: 140.1198 Da; putative annotation: N/A; putative formula: C9H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.164000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095439:21_22MINUS_NEG:scan:2479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352657", "EXTRACTSCAN": "31118", "SCANS": "31118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-2900000000-0ad54c48d760faceef95"}, "peaks": [[51.457298, 19.0], [58.0299, 69.0], [60.9743, 24.0], [74.024696, 141.0], [83.050301, 71.0], [87.9123, 20.0], [99.007301, 21.0], [99.056396, 206.0], [143.046402, 780.0], [145.050598, 131.0], [157.123901, 134.0], [177.033997, 999.0], [198.230896, 27.0], [219.087708, 51.0], [233.092804, 22.0], [259.97229, 21.0], [340.086487, 24.0], [347.1297, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 743.4312 Da; putative annotation: N/A; putative formula: C48H53N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "924.503000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_29RF15390_NEG:scan:830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352658", "EXTRACTSCAN": "31119", "SCANS": "31119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3500000190-3519139fe0cceed71d97"}, "peaks": [[71.012604, 119.0], [73.028397, 19.0], [85.028297, 35.0], [85.8769, 19.0], [89.023399, 163.0], [101.023399, 167.0], [103.039101, 51.0], [110.229103, 19.0], [113.023399, 57.0], [119.033798, 100.0], [131.034302, 22.0], [143.033997, 50.0], [161.0448, 30.0], [163.060501, 67.0], [179.054794, 27.0], [205.071793, 52.0], [218.518402, 20.0], [289.094086, 33.0], [661.431702, 21.0], [716.402283, 35.0], [732.423706, 188.0], [872.480713, 21.0], [878.484619, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 110.0729 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:SSA-20200511_neg_1:scan:1135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352659", "EXTRACTSCAN": "31120", "SCANS": "31120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-1930000000-c73b2050b1ba7eff6ce9"}, "peaks": [[75.007202, 44.0], [83.048599, 90.0], [85.028, 79.0], [87.007202, 87.0], [87.0438, 51.0], [95.048599, 58.0], [97.028, 64.0], [97.0644, 120.0], [99.007202, 97.0], [99.043602, 81.0], [101.022903, 41.0], [101.059196, 40.0], [109.0644, 188.0], [111.043602, 69.0], [111.080101, 93.0], [113.023003, 101.0], [113.059303, 69.0], [115.038498, 137.0], [121.064301, 43.0], [123.043503, 54.0], [123.080002, 194.0], [125.023102, 42.0], [125.059402, 75.0], [127.038696, 75.0], [127.074997, 68.0], [129.054306, 105.0], [137.059402, 64.0], [137.095795, 324.0], [139.075104, 139.0], [141.054092, 75.0], [141.090698, 63.0], [143.069901, 62.0], [146.960098, 98.0], [153.090805, 80.0], [155.070496, 71.0], [155.106506, 824.0], [163.112, 69.0], [167.070297, 93.0], [174.955002, 116.0], [181.085999, 350.0], [181.122192, 156.0], [183.064896, 59.0], [183.101105, 52.0], [199.096802, 601.0], [199.133499, 130.0], [201.076202, 73.0], [225.076401, 262.0], [225.112106, 137.0], [243.087204, 999.0], [243.123398, 613.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 104.0271 Da; putative annotation: N/A; putative formula: H4N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:2526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352660", "EXTRACTSCAN": "31121", "SCANS": "31121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9100100000-32ae41d05dc008edfe1a"}, "peaks": [[52.553001, 47.0], [53.698101, 57.0], [54.577099, 44.0], [59.0126, 478.0], [62.842899, 49.0], [64.984596, 51.0], [68.997101, 105.0], [69.6427, 267.0], [71.012398, 152.0], [75.003403, 94.0], [75.007401, 999.0], [75.011703, 55.0], [85.028198, 50.0], [89.022903, 89.0], [96.777496, 110.0], [96.782898, 53.0], [101.023102, 129.0], [113.023102, 76.0], [117.638603, 55.0], [121.028, 66.0], [133.851501, 52.0], [146.112793, 53.0], [215.678894, 63.0], [344.122711, 55.0], [403.12381, 137.0], [461.129913, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 252.025 Da; putative annotation: N/A; putative formula: C8H8N6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5104", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352661", "EXTRACTSCAN": "31122", "SCANS": "31122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-4bd1640bbb532a6fcc6c"}, "peaks": [[57.034401, 49.0], [59.013802, 92.0], [69.661301, 43.0], [71.013802, 213.0], [83.817902, 48.0], [85.029297, 150.0], [87.008499, 63.0], [89.024597, 999.0], [89.512802, 49.0], [95.013802, 58.0], [101.024696, 63.0], [106.340797, 42.0], [110.441597, 48.0], [112.288399, 60.0], [113.024498, 439.0], [146.310501, 50.0], [153.1129, 45.0], [161.044998, 87.0], [217.371201, 68.0], [356.879913, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 133.8768 Da; putative annotation: N/A; putative formula: C2H-2O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.933000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:4523", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352662", "EXTRACTSCAN": "31123", "SCANS": "31123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9620000000-28d255561d079c043977"}, "peaks": [[59.010502, 999.0], [59.627499, 58.0], [59.9851, 67.0], [60.748299, 58.0], [60.989601, 135.0], [71.011597, 135.0], [72.969498, 58.0], [77.3517, 58.0], [81.030899, 58.0], [89.019302, 58.0], [91.018097, 58.0], [92.815498, 58.0], [95.012398, 58.0], [101.016899, 202.0], [102.049301, 58.0], [105.019302, 58.0], [107.049698, 58.0], [113.021301, 135.0], [115.051903, 135.0], [116.948502, 58.0], [119.033897, 202.0], [125.093697, 58.0], [126.054398, 58.0], [142.593994, 58.0], [152.987106, 58.0], [157.025497, 58.0], [179.048492, 58.0], [180.784698, 58.0], [187.074402, 58.0], [213.125793, 58.0], [214.013107, 67.0], [227.051697, 58.0], [241.010101, 58.0], [253.087997, 67.0], [270.002808, 67.0], [285.006195, 58.0], [298.100586, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 86.0404 Da; putative annotation: N/A; putative formula: C3H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096983_n:scan:1472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352663", "EXTRACTSCAN": "31124", "SCANS": "31124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-3910000000-ccb5075ff2bb6fee8f11"}, "peaks": [[55.033798, 69.0], [56.701698, 74.0], [59.012299, 245.0], [71.0121, 98.0], [72.650703, 71.0], [83.492599, 82.0], [85.028099, 97.0], [87.527603, 82.0], [125.095703, 683.0], [145.086304, 116.0], [169.085907, 999.0], [171.102005, 108.0], [181.307297, 102.0], [187.097, 178.0], [209.079605, 103.0], [250.226303, 117.0], [278.393585, 107.0], [341.431702, 108.0], [397.442993, 91.0], [447.715912, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 180.0182 Da; putative annotation: N/A; putative formula: C8N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Std_mix_1_29_sucrose_glucose_neg_AA_mp_acet-446:scan:5339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352664", "EXTRACTSCAN": "31125", "SCANS": "31125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-4900000000-4ea1b662c7017fba3470"}, "peaks": [[59.012299, 117.0], [69.522202, 23.0], [71.012398, 135.0], [72.9916, 841.0], [73.027802, 27.0], [75.007301, 65.0], [83.012604, 30.0], [87.007301, 345.0], [89.022903, 174.0], [94.979401, 75.0], [97.028099, 20.0], [99.0075, 129.0], [99.924301, 36.0], [101.023003, 121.0], [111.007202, 37.0], [113.023102, 209.0], [115.001999, 29.0], [115.918999, 37.0], [116.926903, 161.0], [117.017998, 182.0], [119.033997, 20.0], [127.002197, 89.0], [129.017807, 207.0], [139.002594, 20.0], [140.894806, 30.0], [141.017807, 118.0], [142.892395, 168.0], [142.942703, 161.0], [143.033401, 23.0], [145.013107, 184.0], [147.028503, 25.0], [157.013306, 181.0], [159.028503, 160.0], [161.044403, 119.0], [162.906097, 20.0], [174.933502, 132.0], [175.023895, 184.0], [177.039001, 44.0], [179.054794, 38.0], [184.886002, 76.0], [184.953506, 170.0], [186.882599, 999.0], [197.020798, 23.0], [198.883408, 220.0], [202.963303, 20.0], [219.049301, 86.0], [319.067596, 42.0], [337.076691, 36.0], [354.797394, 24.0], [373.057312, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 592.4786 Da; putative annotation: N/A; putative formula: C31H60N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.535000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SPC-WM_n:scan:4984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352665", "EXTRACTSCAN": "31126", "SCANS": "31126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-6890110000-b65673e7e3895e88f147"}, "peaks": [[78.958397, 123.0], [85.028603, 85.0], [89.017799, 73.0], [89.023697, 999.0], [101.023598, 815.0], [105.904503, 45.0], [113.023697, 382.0], [119.034203, 281.0], [128.236206, 50.0], [131.035004, 55.0], [143.034393, 56.0], [161.0448, 122.0], [176.865601, 46.0], [215.759293, 85.0], [215.779205, 61.0], [279.233612, 297.0], [280.236115, 172.0], [281.248291, 632.0], [282.251892, 413.0], [283.263885, 138.0], [284.2677, 71.0], [285.559509, 44.0], [378.351898, 45.0], [401.24649, 135.0], [402.249115, 139.0], [564.534119, 183.0], [592.356323, 45.0], [658.826782, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 53.9604 Da; putative annotation: N/A; putative formula: C2H-2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090529:Rose-DOM_neg_1:scan:2604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352666", "EXTRACTSCAN": "31127", "SCANS": "31127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014s-6897000000-3ce8fa1e24fa798096b3"}, "peaks": [[50.169201, 107.0], [64.935204, 125.0], [89.063103, 109.0], [94.931396, 117.0], [95.023804, 657.0], [96.030197, 241.0], [123.0187, 150.0], [135.044205, 313.0], [136.050003, 276.0], [136.160706, 140.0], [137.034698, 209.0], [155.046402, 115.0], [162.029602, 124.0], [173.467499, 132.0], [181.231796, 114.0], [186.835403, 108.0], [204.066803, 124.0], [205.071899, 133.0], [218.023193, 999.0], [232.036194, 276.0], [233.040802, 167.0], [250.046997, 165.0], [303.28241, 189.0], [306.232788, 127.0], [319.0672, 389.0], [320.072906, 507.0], [349.606812, 130.0], [355.117798, 237.0], [414.066986, 121.0], [558.031189, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 188.0472 Da; putative annotation: N/A; putative formula: C11H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_11RM_BESC-133-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run821:scan:3635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352667", "EXTRACTSCAN": "31128", "SCANS": "31128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-0390000000-6f4e3c86d2d2484c67b6"}, "peaks": [[69.0345, 54.0], [81.0345, 20.0], [93.034599, 34.0], [107.050301, 133.0], [108.045502, 149.0], [118.0299, 398.0], [119.050301, 24.0], [132.045502, 38.0], [134.024796, 42.0], [135.045303, 23.0], [136.040405, 79.0], [145.029495, 31.0], [147.045303, 33.0], [149.060806, 24.0], [159.045197, 41.0], [160.040497, 21.0], [161.060898, 49.0], [170.061096, 34.0], [182.061096, 42.0], [184.076706, 27.0], [188.047897, 23.0], [194.061005, 21.0], [196.076797, 23.0], [198.056, 39.0], [202.050293, 21.0], [202.078796, 201.0], [202.095901, 52.0], [202.100601, 27.0], [208.076706, 24.0], [210.056, 86.0], [211.063995, 21.0], [212.071793, 56.0], [224.071793, 64.0], [226.087402, 41.0], [234.056, 25.0], [236.071793, 84.0], [238.050995, 81.0], [238.087494, 27.0], [239.058899, 27.0], [248.071701, 38.0], [250.087494, 66.0], [251.058899, 24.0], [252.066696, 59.0], [253.074493, 343.0], [254.082306, 744.0], [266.082306, 147.0], [268.097687, 35.0], [278.082306, 162.0], [296.092896, 999.0], [296.231415, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULOSE (delta mass: 236.9164 Da; putative annotation: N/A; putative formula: CH4NO7PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep1_5uL:scan:263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352668", "EXTRACTSCAN": "31129", "SCANS": "31129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-5963100000-96260d56b2500ec15c3b"}, "peaks": [[59.012501, 419.0], [71.012398, 284.0], [79.956299, 67.0], [80.963799, 257.0], [85.028397, 59.0], [89.023003, 660.0], [97.028297, 49.0], [99.925003, 51.0], [101.023102, 392.0], [103.9189, 93.0], [113.0233, 207.0], [115.919601, 164.0], [116.927399, 171.0], [119.033897, 228.0], [122.974602, 704.0], [125.023399, 108.0], [148.990005, 107.0], [152.894104, 134.0], [152.985703, 126.0], [161.045197, 91.0], [161.961807, 77.0], [164.985504, 87.0], [169.897598, 66.0], [173.962296, 49.0], [178.909805, 101.0], [179.055695, 97.0], [182.996307, 89.0], [193.897095, 53.0], [203.972198, 999.0], [215.972595, 75.0], [219.9142, 50.0], [224.916794, 60.0], [225.006897, 333.0], [235.083298, 80.0], [236.916199, 153.0], [253.092102, 95.0], [278.92749, 59.0], [285.030701, 48.0], [290.928589, 52.0], [295.932404, 52.0], [296.937195, 173.0], [297.946198, 76.0], [309.947296, 83.0], [339.955414, 123.0], [368.959686, 53.0], [369.966614, 751.0], [370.973389, 108.0], [415.145905, 416.0], [415.972595, 88.0], [416.149597, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100878 N-Acetyl-DL-glutamic acid|Ac-Glu|N-Acetyl-DL-glutamate|N-Acetylglutamate|2-(Acetylamino)pentanedioic Acid (delta mass: 129.079 Da; putative annotation: N/A; putative formula: C6H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089928:G3_5-:scan:4328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352669", "EXTRACTSCAN": "31130", "SCANS": "31130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fba-2920000000-64163881a84a492abb13"}, "peaks": [[51.1427, 54.0], [58.0298, 109.0], [59.013901, 58.0], [64.081299, 56.0], [66.104897, 52.0], [66.93, 55.0], [73.875099, 54.0], [75.475502, 50.0], [84.045998, 190.0], [95.810799, 58.0], [102.056099, 609.0], [102.063797, 78.0], [111.043503, 56.0], [128.035797, 999.0], [146.046906, 461.0], [188.0569, 95.0], [213.125397, 77.0], [257.112793, 75.0], [299.088013, 105.0], [299.123596, 393.0], [317.101013, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 645.5482 Da; putative annotation: N/A; putative formula: C44H71NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.604000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:540_SFG-WM_n:scan:7390", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352670", "EXTRACTSCAN": "31131", "SCANS": "31131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-189147d8198617e0e0ea"}, "peaks": [[82.112396, 14.0], [83.012901, 43.0], [85.028503, 81.0], [87.007797, 63.0], [89.016998, 21.0], [89.023499, 999.0], [89.028503, 15.0], [89.0299, 24.0], [95.013, 74.0], [100.932297, 29.0], [101.023399, 897.0], [101.031097, 37.0], [113.023499, 456.0], [115.919098, 20.0], [118.869797, 16.0], [119.033897, 214.0], [131.034302, 44.0], [131.327194, 14.0], [143.033997, 64.0], [149.045395, 17.0], [161.044296, 78.0], [161.814499, 16.0], [179.054596, 26.0], [233.120102, 15.0], [237.220596, 31.0], [263.237213, 32.0], [305.049103, 49.0], [363.362305, 25.0], [380.389496, 39.0], [381.373596, 86.0], [406.404907, 118.0], [420.406097, 17.0], [422.399689, 23.0], [632.624695, 20.0], [662.640381, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 647.6564 Da; putative annotation: N/A; putative formula: C39H81N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "826.713000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:758_SPC-WM_n:scan:7403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352671", "EXTRACTSCAN": "31132", "SCANS": "31132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5901000000-50ef62ae9dd0defc93b0"}, "peaks": [[83.013298, 52.0], [85.028397, 102.0], [89.017197, 38.0], [89.023598, 999.0], [95.0131, 69.0], [101.016296, 61.0], [101.023598, 925.0], [113.023499, 418.0], [119.033997, 233.0], [131.034393, 51.0], [143.034103, 91.0], [156.181305, 34.0], [161.044296, 97.0], [168.042404, 134.0], [190.655304, 36.0], [305.018494, 67.0], [305.060913, 104.0], [381.370392, 69.0], [406.405487, 92.0], [664.657715, 189.0], [711.339722, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 304.2553 Da; putative annotation: N/A; putative formula: C24H32O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:13128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352672", "EXTRACTSCAN": "31133", "SCANS": "31133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-8442900000-d290d45c163aaf2c4b78"}, "peaks": [[52.2882, 36.0], [57.4049, 43.0], [59.013199, 307.0], [61.7341, 36.0], [61.830101, 34.0], [66.964104, 48.0], [71.013298, 94.0], [72.647301, 38.0], [74.383202, 43.0], [75.847099, 38.0], [83.049896, 50.0], [84.751602, 37.0], [85.028999, 230.0], [85.456299, 39.0], [86.920998, 42.0], [89.023903, 87.0], [91.914001, 58.0], [101.024002, 50.0], [111.045197, 41.0], [113.0243, 238.0], [120.893799, 41.0], [129.709106, 48.0], [153.641098, 38.0], [161.045502, 56.0], [169.014206, 160.0], [201.139496, 43.0], [233.1548, 134.0], [258.415985, 43.0], [261.642792, 43.0], [277.217102, 387.0], [300.99939, 150.0], [316.033508, 63.0], [319.22821, 77.0], [333.178894, 50.0], [338.605499, 46.0], [351.580109, 48.0], [412.833405, 50.0], [421.310913, 60.0], [423.290405, 108.0], [423.325592, 50.0], [439.322205, 63.0], [481.541412, 60.0], [483.311401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 407.4052 Da; putative annotation: N/A; putative formula: C23H49N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "748.514000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_85_04:scan:6099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352673", "EXTRACTSCAN": "31134", "SCANS": "31134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9200000000-5096c739e09df72ece13"}, "peaks": [[54.3596, 125.0], [59.012402, 842.0], [67.407501, 999.0], [71.012398, 522.0], [72.139801, 149.0], [77.294502, 143.0], [80.865196, 117.0], [89.023003, 771.0], [100.082199, 112.0], [101.022903, 295.0], [125.396599, 131.0], [137.381302, 151.0], [199.535599, 127.0], [341.115295, 139.0], [400.478485, 145.0], [468.526489, 149.0], [505.618805, 144.0], [577.268372, 163.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 93795 - 30.0 eV (delta mass: 778.4402 Da; putative annotation: N/A; putative formula: C57H54N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1119.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-6-Neg_01_5818:scan:3631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352674", "EXTRACTSCAN": "31135", "SCANS": "31135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0920100000-eab619fdbf187825433e"}, "peaks": [[96.9944, 48.0], [97.028397, 107.0], [101.025398, 151.0], [113.487, 45.0], [115.039398, 213.0], [119.037003, 164.0], [119.473099, 48.0], [125.026299, 89.0], [143.033096, 59.0], [145.040298, 127.0], [153.849594, 38.0], [161.045105, 490.0], [161.087799, 48.0], [177.037598, 65.0], [179.057098, 515.0], [180.057693, 108.0], [188.842194, 38.0], [193.037994, 105.0], [221.064606, 81.0], [263.075897, 463.0], [263.158112, 41.0], [263.285614, 56.0], [264.079315, 140.0], [281.087708, 70.0], [285.593109, 38.0], [307.645386, 38.0], [341.104004, 115.0], [368.511108, 46.0], [375.740997, 45.0], [392.765991, 43.0], [430.074707, 41.0], [443.219391, 43.0], [455.317505, 215.0], [456.111115, 41.0], [456.319, 81.0], [457.904999, 38.0], [490.811401, 38.0], [556.050781, 40.0], [571.143616, 127.0], [626.51123, 38.0], [843.419983, 62.0], [859.363892, 59.0], [888.854187, 38.0], [1103.598145, 43.0], [1104.197266, 40.0], [1119.037964, 64.0], [1119.274048, 56.0], [1119.40686, 64.0], [1119.520142, 999.0], [1119.709961, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 283.1207 Da; putative annotation: N/A; putative formula: C17H17NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "624.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_B11:scan:780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352675", "EXTRACTSCAN": "31136", "SCANS": "31136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-9402600000-0ba93f02dd8f47cc4244"}, "peaks": [[52.804901, 138.0], [59.0131, 518.0], [63.713402, 135.0], [64.836601, 126.0], [71.013397, 321.0], [88.126297, 161.0], [89.023903, 301.0], [101.0242, 228.0], [138.032593, 203.0], [177.038193, 171.0], [177.824402, 162.0], [341.103912, 189.0], [373.129211, 338.0], [404.149506, 267.0], [419.171509, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 676.4223 Da; putative annotation: N/A; putative formula: C35H64O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.478000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp1:scan:4989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352676", "EXTRACTSCAN": "31137", "SCANS": "31137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4900105800-864f7a7b2dd2f3bca21a"}, "peaks": [[61.986698, 10.0], [67.269997, 27.0], [71.012604, 106.0], [73.028397, 21.0], [83.012604, 82.0], [85.028503, 82.0], [85.2714, 26.0], [85.277397, 38.0], [87.0075, 42.0], [89.023499, 59.0], [92.6576, 12.0], [95.012497, 29.0], [97.028198, 25.0], [99.007797, 28.0], [101.023598, 181.0], [111.007401, 53.0], [113.023201, 343.0], [119.033897, 40.0], [125.022797, 68.0], [131.034103, 240.0], [143.034195, 145.0], [161.0448, 64.0], [173.044296, 56.0], [179.055801, 21.0], [275.078491, 26.0], [391.288086, 48.0], [447.31781, 23.0], [449.2854, 40.0], [473.371307, 91.0], [517.353882, 53.0], [605.403992, 665.0], [647.424622, 45.0], [671.413025, 56.0], [749.456421, 124.0], [767.465088, 999.0], [855.408325, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 97.0521 Da; putative annotation: N/A; putative formula: C5H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2477:scan:3212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352677", "EXTRACTSCAN": "31138", "SCANS": "31138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0096-2950000000-c7277fe9d932a553dd18"}, "peaks": [[70.029701, 164.0], [84.045303, 161.0], [85.029404, 279.0], [86.023003, 82.0], [88.0392, 18.0], [96.009399, 77.0], [96.044197, 144.0], [97.031097, 58.0], [98.024696, 68.0], [98.062103, 77.0], [99.007698, 58.0], [100.076797, 20.0], [104.033997, 20.0], [109.028999, 41.0], [114.022003, 42.0], [126.054497, 110.0], [126.095497, 110.0], [128.036804, 22.0], [128.070602, 111.0], [130.0522, 89.0], [131.036499, 89.0], [136.042206, 23.0], [138.055099, 46.0], [140.071503, 35.0], [142.012207, 303.0], [146.082306, 354.0], [156.065002, 49.0], [158.046494, 295.0], [162.057205, 75.0], [172.063293, 602.0], [174.039795, 116.0], [174.078201, 193.0], [188.013794, 80.0], [190.072296, 741.0], [202.037399, 153.0], [202.072601, 375.0], [218.050095, 115.0], [226.073593, 999.0], [244.086502, 76.0], [262.009888, 32.0], [262.031403, 63.0], [262.046204, 32.0], [262.090912, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 642.4842 Da; putative annotation: N/A; putative formula: C37H58N10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352678", "EXTRACTSCAN": "31139", "SCANS": "31139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-6390000200-a1dddd7eb2ef92093669"}, "peaks": [[59.012699, 137.0], [62.801998, 18.0], [67.551804, 18.0], [68.994797, 24.0], [71.012802, 156.0], [72.992104, 66.0], [73.028801, 24.0], [75.007797, 228.0], [85.028397, 267.0], [87.007599, 65.0], [89.023399, 48.0], [95.006599, 22.0], [95.013, 77.0], [98.429497, 21.0], [99.007698, 182.0], [103.002403, 32.0], [112.984596, 55.0], [113.0233, 382.0], [114.026398, 22.0], [115.002502, 32.0], [115.370598, 21.0], [117.018303, 51.0], [129.0186, 34.0], [157.013794, 29.0], [175.024704, 76.0], [176.7491, 19.0], [183.409897, 19.0], [219.347504, 96.0], [249.061005, 63.0], [255.207199, 16.0], [255.232803, 999.0], [256.236298, 208.0], [279.233093, 443.0], [280.237, 124.0], [303.299713, 20.0], [505.30249, 58.0], [506.298309, 30.0], [767.532776, 237.0], [768.535522, 160.0], [769.539429, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 135.0533 Da; putative annotation: N/A; putative formula: C4H9NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0170_1:scan:4154", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352679", "EXTRACTSCAN": "31140", "SCANS": "31140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-938a64f71f3f5e24b505"}, "peaks": [[55.711899, 27.0], [56.887402, 24.0], [57.033298, 67.0], [59.0126, 136.0], [68.996902, 30.0], [71.012604, 249.0], [73.028297, 65.0], [83.012604, 89.0], [85.028297, 88.0], [87.0075, 459.0], [89.023201, 101.0], [99.0075, 805.0], [110.930702, 23.0], [111.007599, 416.0], [112.9869, 999.0], [115.002403, 347.0], [117.017998, 49.0], [120.011299, 416.0], [127.315201, 26.0], [129.018295, 254.0], [129.023193, 41.0], [132.065399, 146.0], [134.046097, 160.0], [142.997498, 662.0], [161.008194, 404.0], [166.475693, 24.0], [173.008301, 241.0], [175.023895, 163.0], [311.168488, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100705 Maltitol|Malbit|Maltisorb|Maltit|4-O-alpha-Glucopyranosyl-D-glucitol|4-O-alpha-Glucopyranosyl-D-sorbitol|D-4-O-alpha-D-Glucopyranosylglucitol|Amalti Syrup (delta mass: 230.1289 Da; putative annotation: N/A; putative formula: C9H19N4OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.253000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:12544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352680", "EXTRACTSCAN": "31141", "SCANS": "31141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03kc-3836950000-665df5ed9aa7e0da1443"}, "peaks": [[59.0215, 72.0], [89.024902, 376.0], [101.028, 47.0], [113.019699, 75.0], [113.0261, 25.0], [119.032799, 115.0], [119.0448, 77.0], [143.025208, 210.0], [157.013794, 88.0], [160.018204, 59.0], [161.039795, 89.0], [163.062897, 60.0], [179.057999, 188.0], [247.132507, 74.0], [267.159485, 288.0], [343.132385, 174.0], [393.193115, 558.0], [411.207214, 999.0], [412.214386, 48.0], [573.286377, 562.0], [573.34729, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 94.0389 Da; putative annotation: N/A; putative formula: C2H2N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_23_HILICneg:scan:1412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352681", "EXTRACTSCAN": "31142", "SCANS": "31142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08gi-0190000000-e7154d93f2e70d0d97a3"}, "peaks": [[66.009804, 125.0], [66.352303, 24.0], [92.8722, 25.0], [117.046898, 40.0], [130.087601, 28.0], [154.062103, 46.0], [164.836502, 133.0], [176.605194, 28.0], [179.035202, 88.0], [184.841293, 31.0], [192.065399, 30.0], [195.027206, 54.0], [205.076797, 77.0], [206.080704, 498.0], [207.0298, 161.0], [207.060303, 29.0], [221.080399, 34.0], [226.400894, 26.0], [230.080994, 64.0], [233.070801, 153.0], [234.0755, 912.0], [246.075806, 42.0], [250.084305, 290.0], [263.082001, 107.0], [264.085785, 999.0], [290.111603, 28.0], [304.229492, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 60.1908 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ162_neg_1:scan:4135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352682", "EXTRACTSCAN": "31143", "SCANS": "31143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2391000000-b1ae54b799c7443e97f1"}, "peaks": [[57.0336, 34.0], [70.337502, 29.0], [72.798302, 25.0], [78.917801, 37.0], [80.915901, 287.0], [92.996399, 39.0], [96.959396, 46.0], [99.007599, 113.0], [101.0597, 267.0], [104.995201, 27.0], [108.989403, 34.0], [123.044502, 29.0], [131.034195, 64.0], [139.272598, 27.0], [147.544098, 31.0], [154.990799, 66.0], [161.320404, 30.0], [170.987, 94.0], [174.998596, 85.0], [182.987, 63.0], [183.008499, 24.0], [190.991699, 33.0], [193.086105, 96.0], [204.988495, 113.0], [206.094604, 38.0], [218.643494, 88.0], [218.670807, 138.0], [219.176407, 35.0], [232.983795, 68.0], [235.024704, 999.0], [237.075806, 93.0], [254.986496, 76.0], [263.108704, 44.0], [263.165588, 125.0], [270.981201, 143.0], [278.987213, 61.0], [290.986603, 79.0], [295.047791, 57.0], [298.9776, 37.0], [303.158905, 53.0], [318.983185, 67.0], [338.767303, 59.0], [339.125885, 58.0], [339.213013, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 637.5228 Da; putative annotation: N/A; putative formula: C38H67N7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "816.579000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_A_Sept_m5:scan:1963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352683", "EXTRACTSCAN": "31144", "SCANS": "31144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9482100000-1ef38427182c25bcad44"}, "peaks": [[59.008701, 564.0], [71.002098, 31.0], [71.008598, 398.0], [74.1567, 32.0], [78.954803, 999.0], [78.959099, 63.0], [79.761597, 35.0], [85.026398, 33.0], [87.0065, 41.0], [87.042603, 233.0], [89.021698, 283.0], [101.023598, 190.0], [101.059601, 62.0], [112.984901, 79.0], [113.023697, 138.0], [119.034302, 137.0], [121.411697, 33.0], [152.994995, 473.0], [162.805496, 37.0], [167.457001, 39.0], [168.042694, 40.0], [178.3629, 33.0], [179.055893, 76.0], [226.913895, 35.0], [255.232895, 472.0], [256.238098, 52.0], [267.230896, 52.0], [269.248993, 319.0], [270.252014, 41.0], [279.233185, 677.0], [280.236298, 153.0], [281.247803, 413.0], [282.253601, 40.0], [283.264893, 189.0], [303.233887, 176.0], [309.317688, 48.0], [311.295502, 242.0], [312.299286, 41.0], [327.234406, 130.0], [410.366211, 253.0], [411.368805, 45.0], [431.147888, 38.0], [465.360596, 43.0], [756.560913, 214.0], [756.994873, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 145.8641 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.905000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352684", "EXTRACTSCAN": "31145", "SCANS": "31145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9440000000-c2a0f5dcb358b868e0eb"}, "peaks": [[56.817501, 142.0], [57.0336, 135.0], [59.012699, 267.0], [71.012802, 240.0], [72.9916, 127.0], [73.027901, 146.0], [75.007698, 233.0], [75.054199, 137.0], [78.918098, 126.0], [83.012604, 183.0], [85.028297, 219.0], [87.007401, 497.0], [89.023399, 159.0], [89.636101, 109.0], [92.926804, 332.0], [94.923897, 236.0], [96.958801, 239.0], [97.028999, 159.0], [101.023201, 245.0], [138.874496, 271.0], [177.037506, 189.0], [186.929306, 999.0], [225.649902, 175.0], [225.670197, 191.0], [247.135193, 141.0], [254.856094, 695.0], [262.869293, 430.0], [265.091003, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 166.0631 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352685", "EXTRACTSCAN": "31146", "SCANS": "31146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9624000000-9c38f31a5aeed23d424a"}, "peaks": [[57.033501, 86.0], [58.0289, 195.0], [59.013, 235.0], [71.012802, 204.0], [72.992104, 251.0], [73.028603, 253.0], [74.023499, 74.0], [75.007797, 303.0], [83.049301, 144.0], [85.028297, 197.0], [87.007698, 197.0], [87.044197, 98.0], [89.023499, 87.0], [95.0495, 103.0], [97.028297, 137.0], [97.064697, 125.0], [98.060097, 360.0], [99.044296, 100.0], [101.0233, 116.0], [109.028603, 88.0], [109.065002, 83.0], [111.0439, 138.0], [113.023003, 141.0], [113.059799, 90.0], [115.0392, 79.0], [121.065002, 75.0], [123.044098, 115.0], [123.080597, 90.0], [125.059799, 98.0], [127.039101, 92.0], [130.050095, 148.0], [137.059799, 147.0], [139.075394, 79.0], [142.050095, 143.0], [149.096802, 89.0], [153.054596, 80.0], [164.035202, 108.0], [167.070404, 84.0], [183.065308, 73.0], [185.0811, 84.0], [208.059998, 94.0], [220.360199, 121.0], [220.386307, 144.0], [255.085495, 92.0], [273.134308, 86.0], [299.076599, 109.0], [299.113312, 182.0], [317.085999, 338.0], [317.124207, 999.0], [317.162201, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 570.2463 Da; putative annotation: N/A; putative formula: C31H38O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_2RF14647_NEG:scan:1184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352686", "EXTRACTSCAN": "31147", "SCANS": "31147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1391100000-ccc67117a9e149ed179e"}, "peaks": [[59.0126, 36.0], [71.012604, 38.0], [73.028198, 34.0], [85.028099, 10.0], [87.007401, 17.0], [89.022903, 13.0], [97.028297, 59.0], [101.023102, 106.0], [103.038696, 25.0], [113.023399, 20.0], [115.038902, 30.0], [125.023499, 17.0], [131.0336, 40.0], [143.033997, 151.0], [145.049393, 16.0], [163.060394, 67.0], [205.071198, 130.0], [207.065796, 999.0], [247.081207, 29.0], [249.076797, 10.0], [351.108307, 90.0], [353.124512, 87.0], [455.156494, 174.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 238.0628 Da; putative annotation: N/A; putative formula: C9H21O-1P3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352687", "EXTRACTSCAN": "31148", "SCANS": "31148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9232100000-5b66c9aca69a5c4ece31"}, "peaks": [[59.012501, 999.0], [71.012497, 309.0], [74.386497, 95.0], [85.028099, 111.0], [101.023201, 152.0], [113.0233, 88.0], [137.023499, 88.0], [183.345795, 97.0], [227.509598, 90.0], [237.056, 137.0], [250.783401, 106.0], [253.085693, 107.0], [286.764099, 79.0], [288.247986, 85.0], [321.865295, 86.0], [329.1026, 192.0], [347.169312, 117.0], [366.994385, 78.0], [428.138702, 94.0], [449.243195, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adenosine 2'-monophosphate (delta mass: 226.0588 Da; putative annotation: N/A; putative formula: C9H10N2O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "572.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085619:1_0_clavu_M_Control_5-Media_A1_Neg:scan:2004", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352688", "EXTRACTSCAN": "31149", "SCANS": "31149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-af2d755e57540d37d50e"}, "peaks": [[78.957603, 120.0], [96.9683, 47.0], [101.363297, 13.0], [107.035202, 26.0], [111.0186, 68.0], [128.034698, 21.0], [128.0448, 10.0], [134.045898, 999.0], [137.484695, 11.0], [139.001099, 11.0], [155.398895, 12.0], [173.817902, 11.0], [192.990601, 27.0], [211.0009, 110.0], [323.028595, 36.0], [328.046112, 62.0], [437.059601, 30.0], [572.115723, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Cyano-4-fluoroindole (delta mass: 63.9921 Da; putative annotation: N/A; putative formula: C4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:cs-out-480:scan:4442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352689", "EXTRACTSCAN": "31150", "SCANS": "31150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0940000000-e73de697545bbb2df93f"}, "peaks": [[62.988899, 66.0], [70.994003, 63.0], [79.957802, 12.0], [99.005402, 65.0], [117.016403, 13.0], [119.011803, 322.0], [139.018097, 354.0], [159.024307, 999.0], [183.007996, 179.0], [203.014297, 532.0], [207.942093, 97.0], [222.965607, 91.0], [223.019394, 188.0], [223.064301, 16.0], [223.098404, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arthrobactin (delta mass: 504.2723 Da; putative annotation: N/A; putative formula: C28H40O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.513000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A10_GA10_01_3204:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352690", "EXTRACTSCAN": "31151", "SCANS": "31151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0190200000-37fc8b46281ff8f45191"}, "peaks": [[110.0252, 71.0], [113.038902, 75.0], [148.078598, 58.0], [193.097, 30.0], [229.110794, 60.0], [253.122299, 999.0], [254.119003, 112.0], [255.112701, 45.0], [290.110596, 28.0], [439.226593, 238.0], [440.234009, 41.0], [457.227509, 91.0], [931.472473, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Palatinose CollisionEnergy:102040 (delta mass: 159.0322 Da; putative annotation: N/A; putative formula: C9H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_root-EOD-Arabidopsis-2-452-3-R_IR02_rerun_246:scan:4491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352691", "EXTRACTSCAN": "31152", "SCANS": "31152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1302090000-41aff21550a381bc6582"}, "peaks": [[58.004601, 12.0], [59.012402, 42.0], [71.012299, 50.0], [85.028, 16.0], [89.022797, 71.0], [95.012199, 14.0], [101.023102, 58.0], [111.479202, 11.0], [113.023003, 37.0], [119.033501, 25.0], [132.0439, 81.0], [175.026901, 20.0], [176.034698, 174.0], [178.158005, 14.0], [218.045807, 77.0], [278.066803, 24.0], [338.088287, 178.0], [380.097504, 52.0], [410.105591, 15.0], [440.120605, 85.0], [500.14151, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCONIC ACID (delta mass: 79.0093 Da; putative annotation: N/A; putative formula: C4HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_1_H:scan:17", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352692", "EXTRACTSCAN": "31153", "SCANS": "31153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-2910000000-f4688da699b6736869df"}, "peaks": [[59.012299, 39.0], [61.9869, 614.0], [69.165901, 19.0], [73.495399, 34.0], [81.148804, 19.0], [95.023903, 49.0], [98.242996, 22.0], [99.055199, 50.0], [116.9272, 748.0], [117.927399, 645.0], [118.238899, 19.0], [118.925301, 54.0], [119.0158, 311.0], [124.706802, 18.0], [133.150208, 21.0], [134.974503, 21.0], [141.595703, 25.0], [151.063599, 21.0], [157.647903, 27.0], [158.959595, 23.0], [174.058502, 25.0], [175.042206, 182.0], [176.044098, 30.0], [177.039703, 122.0], [177.902206, 999.0], [178.902603, 115.0], [192.067795, 33.0], [202.053497, 50.0], [217.110992, 52.0], [237.869003, 40.0], [255.876602, 41.0], [273.884186, 151.0], [274.181885, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022912 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 104.0625 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P27_NEG:scan:2229", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352693", "EXTRACTSCAN": "31154", "SCANS": "31154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-9710000000-00f035f1945def4966a6"}, "peaks": [[57.033298, 501.0], [59.012501, 999.0], [69.033203, 263.0], [69.440804, 666.0], [71.012497, 611.0], [71.048798, 267.0], [72.991699, 179.0], [73.028099, 572.0], [79.955902, 178.0], [80.963699, 104.0], [81.033203, 329.0], [83.048798, 472.0], [85.028198, 181.0], [87.043701, 201.0], [89.022598, 115.0], [95.048798, 324.0], [96.776001, 112.0], [96.781601, 230.0], [97.028198, 170.0], [97.0644, 208.0], [101.059601, 119.0], [107.048599, 215.0], [109.064499, 542.0], [111.043701, 453.0], [111.080101, 212.0], [113.059196, 192.0], [115.0383, 455.0], [121.0644, 157.0], [123.080002, 447.0], [125.058899, 137.0], [127.074898, 136.0], [129.054001, 165.0], [132.373505, 100.0], [135.080002, 111.0], [137.095795, 119.0], [138.030502, 135.0], [139.074799, 163.0], [141.053604, 104.0], [145.049103, 225.0], [149.059097, 230.0], [149.095993, 115.0], [155.069702, 126.0], [163.0755, 124.0], [167.070007, 721.0], [181.0858, 178.0], [181.121796, 136.0], [207.138199, 284.0], [243.123703, 241.0], [269.105499, 203.0], [269.139008, 452.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 629.1901 Da; putative annotation: N/A; putative formula: C39H29N5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "808.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:831_SPC-WM_n:scan:6279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352694", "EXTRACTSCAN": "31155", "SCANS": "31155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-e69c28acbfe4040a330c"}, "peaks": [[77.621803, 15.0], [83.012901, 56.0], [85.028603, 105.0], [87.008102, 59.0], [89.023598, 999.0], [89.0289, 13.0], [89.030098, 25.0], [95.013, 73.0], [99.007896, 16.0], [101.023598, 886.0], [101.030403, 11.0], [101.308701, 11.0], [105.927101, 14.0], [107.715202, 12.0], [113.023598, 483.0], [113.032799, 17.0], [119.034103, 178.0], [125.0233, 22.0], [131.033997, 43.0], [143.023102, 14.0], [143.034302, 77.0], [149.044495, 28.0], [161.044495, 75.0], [179.055099, 28.0], [237.221893, 32.0], [247.980698, 12.0], [263.238312, 27.0], [305.041107, 41.0], [306.896301, 13.0], [347.332886, 24.0], [359.293701, 28.0], [364.361786, 27.0], [365.34201, 87.0], [390.373108, 139.0], [465.556, 14.0], [598.585022, 19.0], [614.582825, 14.0], [616.601929, 21.0], [646.616211, 111.0], [715.645874, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)heptan-3-one (delta mass: 50.0214 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_5_TOP5_CO_Combinado_10_neg:scan:2392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352695", "EXTRACTSCAN": "31156", "SCANS": "31156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ba-3900000000-f49347b83deba7b78219"}, "peaks": [[53.1138, 21.0], [54.6399, 27.0], [58.106602, 23.0], [59.013901, 322.0], [63.013199, 23.0], [66.477203, 25.0], [67.018997, 57.0], [68.327003, 23.0], [71.013901, 192.0], [80.358398, 29.0], [80.980797, 26.0], [85.029503, 85.0], [85.066002, 176.0], [87.008598, 43.0], [89.024498, 233.0], [91.055298, 36.0], [91.462898, 105.0], [93.034599, 304.0], [101.1632, 32.0], [106.739403, 29.0], [107.050102, 38.0], [108.021797, 44.0], [113.024902, 47.0], [113.060699, 35.0], [121.029602, 453.0], [122.037498, 477.0], [134.037598, 365.0], [135.045303, 123.0], [146.037506, 319.0], [147.045502, 32.0], [149.060898, 263.0], [161.060593, 95.0], [164.048492, 126.0], [165.055801, 54.0], [166.063599, 181.0], [167.071503, 999.0], [173.0457, 91.0], [179.071396, 327.0], [191.056702, 144.0], [204.017395, 30.0], [221.081497, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 252.0279 Da; putative annotation: N/A; putative formula: C12H12O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S01_neg_1:scan:2453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352696", "EXTRACTSCAN": "31157", "SCANS": "31157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ika-2900000000-c1964d187cd6cb1dd20a"}, "peaks": [[57.0336, 88.0], [59.013, 54.0], [61.987301, 30.0], [71.012901, 27.0], [72.992104, 38.0], [73.028503, 51.0], [78.9179, 76.0], [79.956299, 80.0], [80.915802, 74.0], [80.964203, 98.0], [83.012901, 319.0], [85.028397, 52.0], [87.007599, 58.0], [96.959297, 195.0], [97.028702, 113.0], [99.007797, 43.0], [99.044403, 29.0], [101.0158, 30.0], [101.023499, 999.0], [101.031303, 27.0], [109.028397, 31.0], [109.065102, 38.0], [111.080498, 29.0], [119.0494, 635.0], [121.065102, 46.0], [123.044502, 31.0], [125.060303, 30.0], [127.002998, 99.0], [133.065002, 32.0], [137.060699, 29.0], [139.039307, 30.0], [145.013702, 347.0], [145.0289, 758.0], [151.075607, 28.0], [159.081604, 39.0], [163.0242, 578.0], [163.039597, 847.0], [165.091705, 27.0], [175.075897, 152.0], [203.071106, 164.0], [203.107498, 32.0], [218.556, 116.0], [309.062592, 30.0], [323.166687, 35.0], [323.204102, 39.0], [325.183014, 25.0], [349.182098, 27.0], [367.190704, 37.0], [411.18219, 38.0], [455.178101, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 79.2199 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048283TP72_2Lneg_P2c2_01_14350:scan:827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352697", "EXTRACTSCAN": "31158", "SCANS": "31158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-1690000000-0d021ab9a386f1d09bd2"}, "peaks": [[69.034103, 94.0], [72.994301, 153.0], [73.7444, 38.0], [85.004097, 84.0], [96.961098, 118.0], [100.932198, 75.0], [109.030098, 94.0], [121.027802, 67.0], [121.930298, 117.0], [123.081497, 67.0], [123.903198, 134.0], [125.027, 81.0], [125.058197, 63.0], [129.976303, 120.0], [156.889694, 82.0], [165.089493, 36.0], [167.071396, 231.0], [167.706299, 45.0], [167.782104, 33.0], [175.934296, 77.0], [179.389694, 65.0], [181.086899, 79.0], [183.131607, 79.0], [187.9366, 122.0], [195.1418, 62.0], [195.416107, 62.0], [197.149994, 48.0], [198.944504, 87.0], [199.647705, 43.0], [207.137497, 163.0], [210.090393, 442.0], [210.987, 39.0], [211.093002, 156.0], [211.248993, 36.0], [221.926407, 77.0], [222.115295, 86.0], [222.568298, 33.0], [222.652206, 41.0], [223.169205, 999.0], [223.198303, 74.0], [223.2435, 38.0], [223.320206, 43.0], [223.5522, 84.0], [223.701401, 33.0], [224.173203, 69.0], [224.189606, 122.0], [224.406006, 58.0], [224.808304, 36.0], [266.150299, 74.0], [267.164307, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 92.0626 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352698", "EXTRACTSCAN": "31159", "SCANS": "31159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9430000000-7b5eb337930b6cf0a441"}, "peaks": [[57.033501, 221.0], [59.012798, 999.0], [71.012703, 80.0], [72.992203, 84.0], [73.028397, 182.0], [75.007698, 74.0], [83.049103, 83.0], [85.028397, 118.0], [87.007698, 493.0], [87.044197, 56.0], [89.023003, 32.0], [95.048698, 42.0], [97.028198, 68.0], [97.064796, 225.0], [99.044197, 152.0], [101.023102, 67.0], [109.0644, 52.0], [111.043999, 62.0], [113.023102, 47.0], [113.059502, 97.0], [115.039299, 68.0], [123.0802, 74.0], [125.059898, 112.0], [127.039001, 96.0], [127.075203, 34.0], [139.075607, 132.0], [141.054596, 34.0], [141.091095, 35.0], [143.070099, 34.0], [149.096298, 47.0], [151.075394, 30.0], [153.091095, 32.0], [155.070297, 43.0], [157.049393, 30.0], [167.070908, 61.0], [167.107101, 59.0], [169.049606, 44.0], [169.086304, 63.0], [171.065399, 41.0], [185.080994, 51.0], [193.074402, 54.0], [199.097397, 31.0], [211.096802, 69.0], [213.076096, 36.0], [215.092102, 60.0], [229.107605, 93.0], [255.0867, 67.0], [273.030396, 65.0], [273.097595, 333.0], [273.133911, 323.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 198.0894 Da; putative annotation: N/A; putative formula: C10H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "361.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352699", "EXTRACTSCAN": "31160", "SCANS": "31160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9616000000-38fb17e5bc2801ef00a7"}, "peaks": [[57.033401, 79.0], [59.012901, 314.0], [69.033501, 88.0], [71.012802, 141.0], [72.992104, 230.0], [73.028603, 263.0], [75.007797, 205.0], [81.033501, 68.0], [82.028503, 74.0], [83.049103, 91.0], [85.028702, 236.0], [87.007896, 259.0], [89.023499, 81.0], [95.049103, 124.0], [97.028297, 100.0], [99.007599, 108.0], [99.043999, 165.0], [101.0233, 129.0], [109.028397, 72.0], [109.065002, 77.0], [110.023399, 70.0], [111.0438, 136.0], [113.023499, 94.0], [115.038902, 91.0], [121.065002, 73.0], [123.044098, 106.0], [123.080101, 70.0], [124.039497, 96.0], [125.0597, 147.0], [127.0392, 70.0], [137.059998, 87.0], [139.075195, 75.0], [141.054703, 110.0], [143.034393, 73.0], [145.050201, 66.0], [151.075394, 71.0], [155.069702, 67.0], [161.094894, 67.0], [168.052704, 154.0], [219.829895, 217.0], [227.102905, 181.0], [304.928497, 81.0], [306.927704, 71.0], [317.112, 76.0], [322.897186, 65.0], [324.893005, 118.0], [325.130188, 117.0], [343.138214, 137.0], [361.106903, 265.0], [361.152008, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 392.3133 Da; putative annotation: N/A; putative formula: C25H46O-1P2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.354000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352700", "EXTRACTSCAN": "31161", "SCANS": "31161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-8901010000-94c3e2a6a9351e12615b"}, "peaks": [[55.017502, 61.0], [57.033199, 88.0], [59.012501, 543.0], [71.012398, 953.0], [72.991798, 182.0], [73.0243, 29.0], [73.028099, 336.0], [78.957603, 125.0], [79.956001, 37.0], [83.012497, 156.0], [85.028099, 396.0], [87.007202, 87.0], [89.023003, 423.0], [95.0121, 76.0], [96.958504, 36.0], [97.027603, 38.0], [99.007401, 168.0], [101.023003, 999.0], [109.028099, 83.0], [111.007401, 91.0], [113.023102, 505.0], [115.919403, 34.0], [119.033401, 184.0], [121.028, 34.0], [123.044098, 36.0], [125.023102, 37.0], [133.028, 39.0], [135.043793, 456.0], [136.047394, 30.0], [137.022995, 105.0], [151.038406, 39.0], [152.010498, 51.0], [153.017502, 46.0], [159.028503, 98.0], [161.0233, 314.0], [161.044205, 262.0], [162.026505, 29.0], [165.054596, 61.0], [165.091293, 44.0], [177.054703, 37.0], [179.033997, 142.0], [197.044098, 123.0], [229.180405, 66.0], [244.041595, 44.0], [345.262604, 44.0], [359.279785, 70.0], [361.29599, 692.0], [408.386902, 33.0], [523.348022, 725.0], [524.35083, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 164.032 Da; putative annotation: N/A; putative formula: C5H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352701", "EXTRACTSCAN": "31162", "SCANS": "31162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01r6-0900000000-5909f149a2c05fcd2f8a"}, "peaks": [[50.965599, 12.0], [53.498501, 10.0], [59.012402, 29.0], [71.012199, 25.0], [85.028099, 20.0], [89.023399, 15.0], [91.799599, 103.0], [101.023102, 20.0], [109.028297, 19.0], [113.022697, 13.0], [121.028198, 26.0], [121.118103, 12.0], [132.020599, 23.0], [133.027802, 60.0], [134.036102, 338.0], [135.044098, 112.0], [136.047607, 20.0], [137.023193, 76.0], [139.038803, 16.0], [147.044098, 33.0], [147.055695, 13.0], [149.059494, 244.0], [160.015503, 226.0], [161.0233, 419.0], [162.026703, 185.0], [163.028397, 66.0], [164.083298, 22.0], [175.039093, 405.0], [178.026199, 427.0], [178.038696, 12.0], [179.034103, 79.0], [180.037201, 14.0], [181.597504, 13.0], [189.054596, 18.0], [192.043198, 17.0], [193.049698, 999.0], [194.053802, 23.0], [276.507202, 16.0], [281.044403, 17.0], [337.093109, 52.0], [340.052185, 13.0], [368.10611, 24.0], [369.105194, 35.0], [440.009888, 16.0], [440.757904, 13.0], [461.971588, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 769.6798 Da; putative annotation: N/A; putative formula: C46H91NO7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "918.725000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_A_Nov_m32:scan:2299", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352702", "EXTRACTSCAN": "31163", "SCANS": "31163", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dr-7901100020-3c5a1bc182392709cd27"}, "peaks": [[66.4841, 118.0], [71.0084, 852.0], [71.833199, 97.0], [77.657799, 95.0], [78.954903, 652.0], [89.021599, 624.0], [96.3218, 109.0], [96.522499, 95.0], [97.958702, 94.0], [99.925003, 137.0], [101.023697, 341.0], [105.950203, 93.0], [113.023598, 388.0], [115.919899, 999.0], [116.927597, 564.0], [119.034103, 160.0], [128.744507, 93.0], [131.034103, 122.0], [152.994797, 164.0], [160.349701, 96.0], [162.997192, 109.0], [172.031601, 121.0], [179.054703, 117.0], [325.185791, 416.0], [337.349609, 153.0], [438.393707, 472.0], [455.527313, 106.0], [872.725281, 634.0], [873.729126, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 250.1216 Da; putative annotation: N/A; putative formula: C15H22O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B4:scan:3310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352703", "EXTRACTSCAN": "31164", "SCANS": "31164", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4369000000-41a6382dab78b5b735bf"}, "peaks": [[57.034901, 158.0], [59.014099, 204.0], [71.050697, 63.0], [72.993401, 167.0], [73.0298, 118.0], [80.965698, 74.0], [83.050598, 67.0], [85.0299, 83.0], [87.009003, 165.0], [96.960602, 143.0], [97.030197, 66.0], [99.045601, 74.0], [111.082199, 60.0], [113.061401, 62.0], [115.040199, 107.0], [123.082298, 73.0], [125.061501, 100.0], [149.097702, 61.0], [163.1129, 86.0], [165.093399, 67.0], [167.072495, 65.0], [175.113998, 61.0], [177.092606, 75.0], [177.129898, 60.0], [189.129395, 107.0], [191.108597, 65.0], [191.145294, 62.0], [207.140305, 94.0], [215.145493, 72.0], [233.120193, 113.0], [233.155899, 265.0], [243.143295, 69.0], [249.150894, 87.0], [251.1306, 85.0], [251.166397, 179.0], [277.108704, 69.0], [277.145813, 282.0], [277.182495, 160.0], [295.118805, 98.0], [295.156403, 333.0], [295.193115, 108.0], [306.191193, 160.0], [321.135315, 268.0], [321.173309, 184.0], [339.145203, 371.0], [339.184113, 210.0], [365.116699, 192.0], [365.166992, 94.0], [383.13269, 999.0], [383.178009, 531.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Mannitol - 40.0 eV (delta mass: 566.4184 Da; putative annotation: N/A; putative formula: C33H58O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "747.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_24RF29167_NEG:scan:2430", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352704", "EXTRACTSCAN": "31165", "SCANS": "31165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-4291020100-8003de0017d1e42febe8"}, "peaks": [[58.004299, 32.0], [59.012501, 393.0], [61.986801, 77.0], [65.272903, 27.0], [71.012497, 198.0], [72.991699, 38.0], [73.028, 48.0], [85.028, 104.0], [89.022903, 224.0], [101.023102, 168.0], [103.038803, 148.0], [103.044998, 29.0], [113.022903, 32.0], [119.033401, 61.0], [131.034393, 40.0], [163.060196, 127.0], [167.568695, 29.0], [205.195602, 35.0], [217.534302, 31.0], [224.692505, 29.0], [225.185501, 999.0], [239.201706, 327.0], [243.196198, 49.0], [249.185104, 361.0], [253.217407, 38.0], [267.196411, 342.0], [297.207001, 30.0], [324.841309, 31.0], [389.254303, 343.0], [413.812286, 32.0], [440.443207, 29.0], [538.356018, 35.0], [597.436218, 520.0], [747.490295, 433.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXY-L-TYROSINE CollisionEnergy:102040 (delta mass: 164.078 Da; putative annotation: N/A; putative formula: C9H12N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:1094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352705", "EXTRACTSCAN": "31166", "SCANS": "31166", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3970000000-36f3776642917fc196e4"}, "peaks": [[59.014301, 336.0], [71.014503, 36.0], [73.030701, 58.0], [85.029602, 94.0], [89.023903, 108.0], [90.029404, 48.0], [91.054604, 73.0], [96.008904, 41.0], [97.031097, 42.0], [101.025497, 60.0], [103.0401, 112.0], [119.033897, 37.0], [122.063698, 56.0], [122.101097, 37.0], [124.040497, 47.0], [125.035797, 43.0], [130.085602, 48.0], [134.047897, 34.0], [134.058304, 69.0], [138.095795, 45.0], [148.076797, 124.0], [149.045502, 114.0], [149.072906, 72.0], [150.050995, 114.0], [151.051407, 182.0], [162.091797, 32.0], [163.010895, 43.0], [163.062393, 114.0], [166.031006, 33.0], [166.052307, 98.0], [166.093994, 49.0], [167.084106, 77.0], [169.100296, 33.0], [180.102402, 68.0], [184.074203, 34.0], [190.999405, 117.0], [191.058899, 47.0], [192.074295, 35.0], [199.076508, 48.0], [209.066605, 49.0], [209.097107, 61.0], [210.031403, 160.0], [210.087494, 999.0], [210.112, 153.0], [224.106796, 63.0], [224.129898, 63.0], [249.136993, 40.0], [330.107697, 62.0], [330.21991, 62.0], [374.122101, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 107.0374 Da; putative annotation: N/A; putative formula: C6H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:5310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352706", "EXTRACTSCAN": "31167", "SCANS": "31167", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5490000000-9b8eeefe615830aaa678"}, "peaks": [[52.0089, 63.0], [59.012798, 999.0], [63.886101, 66.0], [71.012802, 223.0], [72.991898, 106.0], [73.017197, 63.0], [84.096703, 61.0], [88.039299, 115.0], [89.023499, 557.0], [108.081001, 103.0], [110.586998, 66.0], [114.054802, 185.0], [115.058197, 88.0], [122.729897, 66.0], [124.039398, 112.0], [128.034897, 75.0], [130.086304, 88.0], [157.133194, 87.0], [164.107605, 147.0], [166.049896, 84.0], [168.066101, 213.0], [170.137695, 160.0], [194.082504, 207.0], [212.092194, 114.0], [212.127396, 93.0], [212.148193, 153.0], [214.126907, 322.0], [236.296402, 68.0], [242.955704, 93.0], [255.231903, 86.0], [256.057495, 127.0], [256.084412, 647.0], [256.142487, 643.0], [256.167603, 99.0], [256.172607, 101.0], [256.202698, 907.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 228.1158 Da; putative annotation: N/A; putative formula: C8H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F3_neg_2:scan:3396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352707", "EXTRACTSCAN": "31168", "SCANS": "31168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0100-9810000000-43829a4f0b14a49f89d0"}, "peaks": [[55.018002, 144.0], [57.033501, 130.0], [59.012798, 178.0], [71.013, 156.0], [72.992104, 222.0], [73.028503, 999.0], [75.007698, 107.0], [79.956398, 411.0], [80.964203, 462.0], [81.0336, 129.0], [85.028603, 189.0], [87.007797, 129.0], [87.044197, 234.0], [95.049103, 182.0], [97.028397, 210.0], [97.999901, 118.0], [99.008003, 200.0], [99.044197, 96.0], [101.0233, 150.0], [107.049103, 140.0], [109.028603, 102.0], [109.064697, 169.0], [111.007698, 189.0], [111.043999, 176.0], [113.023399, 253.0], [113.060097, 107.0], [116.927696, 289.0], [121.0653, 128.0], [123.044502, 165.0], [123.080597, 132.0], [125.023598, 236.0], [133.065308, 107.0], [135.080307, 147.0], [137.060303, 158.0], [139.039398, 179.0], [139.075302, 143.0], [147.080795, 153.0], [151.075195, 116.0], [153.055206, 199.0], [153.091797, 107.0], [161.060806, 151.0], [165.055496, 153.0], [165.091599, 106.0], [177.091599, 132.0], [215.108002, 103.0], [219.893402, 585.0], [227.106903, 99.0], [303.15329, 112.0], [493.209991, 108.0], [569.23468, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 178.0472 Da; putative annotation: N/A; putative formula: C6H10O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Final:scan:8812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352708", "EXTRACTSCAN": "31169", "SCANS": "31169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tr-3906000000-9b1b922ef97505aaa295"}, "peaks": [[55.7593, 65.0], [57.838402, 64.0], [58.3298, 66.0], [66.104698, 64.0], [67.143402, 58.0], [67.233704, 61.0], [68.159302, 69.0], [74.999199, 62.0], [76.8601, 64.0], [83.049896, 159.0], [86.5485, 70.0], [87.717102, 61.0], [89.0242, 144.0], [91.912903, 160.0], [105.119102, 77.0], [107.943703, 78.0], [121.029602, 275.0], [122.716301, 76.0], [137.715195, 81.0], [148.484695, 70.0], [155.5186, 81.0], [165.055603, 639.0], [167.451508, 79.0], [176.046906, 71.0], [177.043396, 80.0], [178.847397, 83.0], [179.071304, 937.0], [180.074905, 103.0], [205.087204, 112.0], [217.050201, 107.0], [306.297089, 83.0], [324.100006, 417.0], [339.123505, 999.0], [340.127594, 166.0], [359.149902, 256.0], [419.511597, 91.0], [457.84491, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-L-gulonic acid (delta mass: 118.0781 Da; putative annotation: N/A; putative formula: C9H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096938_n:scan:953", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352709", "EXTRACTSCAN": "31170", "SCANS": "31170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022a-5894000000-401effe33871977c503d"}, "peaks": [[50.376701, 40.0], [57.0331, 76.0], [57.052502, 42.0], [59.012299, 303.0], [70.085403, 54.0], [71.012497, 87.0], [72.991501, 109.0], [73.027603, 44.0], [83.0485, 63.0], [96.958702, 299.0], [96.968102, 195.0], [99.007401, 84.0], [121.027901, 256.0], [133.469193, 54.0], [135.044693, 57.0], [135.0811, 68.0], [146.959793, 167.0], [149.023193, 98.0], [151.038803, 152.0], [153.090103, 64.0], [156.655304, 54.0], [161.0233, 117.0], [174.955093, 416.0], [175.096603, 275.0], [179.070602, 156.0], [179.106003, 58.0], [181.048798, 55.0], [183.1017, 61.0], [187.075699, 59.0], [193.083206, 52.0], [201.546997, 52.0], [205.0504, 141.0], [205.082901, 52.0], [215.089203, 70.0], [217.085098, 56.0], [219.100006, 91.0], [221.078995, 790.0], [221.114304, 114.0], [231.100693, 92.0], [243.055496, 150.0], [243.123993, 184.0], [247.096497, 63.0], [249.111298, 404.0], [251.357697, 48.0], [263.09021, 111.0], [267.088104, 62.0], [311.078003, 124.0], [311.113586, 999.0], [311.151489, 149.0], [311.227692, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 384.287 Da; putative annotation: N/A; putative formula: C22H40O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_02472:scan:8080", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352710", "EXTRACTSCAN": "31171", "SCANS": "31171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9410000000-d0929db8f72e02e838d5"}, "peaks": [[59.013302, 999.0], [63.8256, 75.0], [69.665703, 82.0], [71.013603, 107.0], [73.029404, 96.0], [77.494301, 88.0], [77.497398, 87.0], [77.499802, 94.0], [77.5168, 84.0], [77.529198, 79.0], [88.670898, 84.0], [89.0243, 335.0], [93.755302, 84.0], [101.024399, 219.0], [103.040199, 336.0], [112.985802, 127.0], [119.035004, 97.0], [122.862503, 82.0], [163.061401, 102.0], [163.1539, 72.0], [184.857895, 84.0], [203.570007, 86.0], [211.290604, 172.0], [257.834808, 86.0], [265.147797, 113.0], [344.012207, 80.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 364.1162 Da; putative annotation: N/A; putative formula: C21H21N2PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352711", "EXTRACTSCAN": "31172", "SCANS": "31172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-6910010000-e5b5fcadb68e83057344"}, "peaks": [[57.0336, 209.0], [59.012699, 569.0], [71.0131, 287.0], [72.992104, 562.0], [73.028503, 635.0], [75.007896, 314.0], [83.013199, 196.0], [83.0494, 176.0], [85.028603, 401.0], [87.007797, 475.0], [97.028702, 277.0], [99.007797, 345.0], [99.044296, 265.0], [101.023697, 306.0], [107.0494, 160.0], [109.028801, 210.0], [111.008102, 200.0], [111.044296, 196.0], [113.023903, 252.0], [113.059799, 178.0], [115.039101, 181.0], [115.920197, 201.0], [116.927803, 408.0], [121.064796, 178.0], [123.044296, 415.0], [125.023804, 242.0], [125.060303, 155.0], [125.872002, 241.0], [126.902702, 132.0], [127.039398, 149.0], [135.044098, 260.0], [135.080795, 151.0], [137.059998, 229.0], [139.039398, 224.0], [143.034195, 136.0], [149.059906, 203.0], [151.039597, 141.0], [151.076401, 143.0], [153.055893, 175.0], [159.080795, 151.0], [163.076202, 169.0], [165.055405, 195.0], [173.060699, 137.0], [175.075897, 151.0], [177.054703, 135.0], [179.070099, 137.0], [218.772003, 999.0], [303.141113, 171.0], [484.182098, 139.0], [525.188782, 756.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 424.1747 Da; putative annotation: N/A; putative formula: C21H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_11:scan:3461", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352712", "EXTRACTSCAN": "31173", "SCANS": "31173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c0-9610000000-efb953f7e77e71864023"}, "peaks": [[55.018101, 105.0], [59.012798, 173.0], [71.013, 142.0], [72.992104, 218.0], [73.028603, 802.0], [75.007797, 166.0], [78.958298, 309.0], [79.956398, 573.0], [80.915802, 119.0], [80.964203, 999.0], [81.033401, 102.0], [83.012802, 149.0], [85.028503, 157.0], [87.007698, 141.0], [87.044098, 163.0], [95.049202, 120.0], [97.028801, 172.0], [98.000099, 115.0], [99.008003, 238.0], [99.044502, 147.0], [101.023697, 168.0], [107.049202, 138.0], [109.028999, 114.0], [111.007896, 142.0], [111.044197, 182.0], [113.023499, 210.0], [113.059898, 114.0], [115.920097, 149.0], [116.928001, 126.0], [123.044502, 206.0], [125.023903, 255.0], [125.059998, 98.0], [129.018906, 98.0], [135.044205, 131.0], [137.059799, 184.0], [139.039505, 157.0], [139.076294, 103.0], [143.034103, 101.0], [151.039307, 131.0], [153.055298, 181.0], [160.841797, 235.0], [162.839005, 215.0], [167.070908, 99.0], [169.049896, 125.0], [177.055695, 145.0], [207.065994, 118.0], [219.155304, 314.0], [219.182297, 209.0], [303.160309, 108.0], [585.175781, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 247.9512 Da; putative annotation: N/A; putative formula: C6H9N2O-1P5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "440.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352713", "EXTRACTSCAN": "31174", "SCANS": "31174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01di-9450100000-98f9a058163352739d24"}, "peaks": [[57.033699, 258.0], [59.013, 481.0], [71.012802, 185.0], [72.992203, 286.0], [73.028503, 888.0], [75.007797, 695.0], [78.918198, 146.0], [83.049797, 169.0], [85.028397, 265.0], [87.007896, 170.0], [87.044296, 287.0], [95.0494, 153.0], [97.064903, 195.0], [99.044403, 230.0], [101.023598, 242.0], [109.028503, 166.0], [111.044403, 162.0], [113.0233, 237.0], [125.023804, 200.0], [127.039803, 244.0], [141.054794, 173.0], [147.081604, 247.0], [153.055893, 152.0], [171.080505, 189.0], [209.698105, 182.0], [219.294601, 277.0], [219.320404, 999.0], [245.117798, 200.0], [246.935394, 183.0], [259.098511, 176.0], [259.132996, 145.0], [268.567902, 152.0], [277.14621, 176.0], [303.163391, 314.0], [441.169098, 294.0], [441.222992, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 74.0 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.045000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:Wash_post_sample48_Neg:scan:2979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352714", "EXTRACTSCAN": "31175", "SCANS": "31175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0950000000-cd230695e2b927fa373f"}, "peaks": [[79.955902, 59.0], [80.963699, 53.0], [83.012398, 35.0], [87.007301, 247.0], [95.012199, 33.0], [96.958199, 47.0], [105.158798, 35.0], [108.020103, 84.0], [109.028702, 29.0], [109.467003, 28.0], [117.070198, 32.0], [119.048897, 45.0], [121.028198, 140.0], [123.0438, 72.0], [127.111603, 32.0], [130.040894, 41.0], [133.028595, 48.0], [133.064606, 98.0], [135.043594, 36.0], [136.930893, 61.0], [137.022995, 54.0], [143.048996, 120.0], [143.069504, 63.0], [145.065094, 140.0], [147.0439, 59.0], [149.0233, 175.0], [159.043793, 186.0], [161.059692, 370.0], [164.925705, 79.0], [165.054398, 99.0], [171.100998, 54.0], [174.031693, 164.0], [176.010605, 498.0], [177.018295, 96.0], [177.054901, 64.0], [187.0224, 62.0], [187.0392, 885.0], [189.054703, 423.0], [190.026794, 57.0], [191.033493, 34.0], [192.989594, 32.0], [200.985596, 219.0], [204.005707, 355.0], [205.050003, 376.0], [210.588699, 31.0], [215.034103, 336.0], [233.007996, 69.0], [233.045197, 999.0], [233.083603, 89.0], [233.104004, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 622.4823 Da; putative annotation: N/A; putative formula: C38H62N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "815.518000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Final:scan:13772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352715", "EXTRACTSCAN": "31176", "SCANS": "31176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9661000000-221b0f388d29a1e0a379"}, "peaks": [[57.033798, 55.0], [59.0131, 211.0], [67.026398, 53.0], [71.013298, 134.0], [72.992599, 138.0], [73.177399, 52.0], [75.008301, 261.0], [79.0755, 57.0], [80.8414, 61.0], [80.964699, 95.0], [81.679398, 53.0], [85.029198, 444.0], [87.0084, 75.0], [87.687103, 54.0], [91.194298, 59.0], [91.913101, 111.0], [95.013603, 91.0], [98.456703, 51.0], [98.9963, 58.0], [99.008698, 211.0], [102.919296, 52.0], [103.003601, 81.0], [103.8871, 55.0], [112.985603, 72.0], [113.024498, 423.0], [115.9207, 196.0], [117.019302, 84.0], [129.019501, 68.0], [130.944199, 196.0], [148.366501, 51.0], [153.926804, 54.0], [155.604599, 59.0], [164.986496, 89.0], [171.102905, 149.0], [175.026093, 72.0], [189.488693, 67.0], [211.134003, 80.0], [225.007797, 64.0], [249.062103, 77.0], [255.233093, 999.0], [256.236786, 218.0], [273.171509, 146.0], [277.217194, 125.0], [327.217804, 105.0], [330.658386, 86.0], [348.746399, 66.0], [366.668915, 74.0], [448.697815, 70.0], [767.445374, 68.0], [776.255981, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 604.6357 Da; putative annotation: N/A; putative formula: C42H84O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.692000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:6428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352716", "EXTRACTSCAN": "31177", "SCANS": "31177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6902000000-3de2d4c43586b892c98d"}, "peaks": [[83.012901, 43.0], [84.894402, 17.0], [85.028702, 116.0], [87.007797, 58.0], [89.023598, 999.0], [89.029999, 39.0], [90.026901, 77.0], [95.013298, 76.0], [99.007797, 15.0], [101.023598, 875.0], [101.029999, 15.0], [102.026703, 103.0], [113.023697, 469.0], [114.026802, 51.0], [119.034103, 215.0], [120.037598, 21.0], [124.094902, 16.0], [125.022499, 20.0], [131.034103, 49.0], [143.033997, 63.0], [159.977097, 14.0], [161.045502, 70.0], [177.933304, 15.0], [179.056107, 24.0], [180.883606, 14.0], [196.816803, 14.0], [202.927399, 15.0], [237.220901, 24.0], [243.738907, 14.0], [263.237213, 18.0], [264.243011, 16.0], [305.020111, 21.0], [305.054413, 34.0], [321.315186, 17.0], [333.280487, 63.0], [334.283112, 58.0], [335.288605, 34.0], [336.288391, 17.0], [338.341309, 18.0], [339.328003, 51.0], [340.32959, 42.0], [359.949188, 19.0], [364.357513, 56.0], [365.358704, 68.0], [380.353607, 21.0], [381.350311, 17.0], [391.627014, 15.0], [472.5896, 17.0], [621.602295, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 525.4783 Da; putative annotation: N/A; putative formula: C33H59N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "718.514000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:384_SFG-WM_n:scan:7134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352720", "EXTRACTSCAN": "31181", "SCANS": "31181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-d94e57c8a9298bbb5ad8"}, "peaks": [[78.958199, 21.0], [83.012802, 42.0], [84.0158, 15.0], [85.028503, 88.0], [86.031601, 21.0], [87.007698, 53.0], [89.017097, 27.0], [89.023499, 999.0], [89.0289, 16.0], [89.029999, 28.0], [90.026901, 104.0], [91.027603, 55.0], [95.012703, 58.0], [101.023399, 859.0], [101.030502, 17.0], [102.026604, 113.0], [103.027802, 28.0], [113.023399, 352.0], [114.0271, 72.0], [115.027901, 20.0], [119.033997, 179.0], [120.037697, 23.0], [121.037804, 20.0], [131.033905, 49.0], [143.034607, 60.0], [144.037903, 20.0], [149.0439, 23.0], [152.994797, 27.0], [161.044601, 72.0], [179.055298, 17.0], [183.604904, 14.0], [263.238403, 17.0], [264.241608, 16.0], [283.264099, 35.0], [292.115997, 13.0], [305.052307, 29.0], [337.308899, 16.0], [350.349213, 16.0], [365.339996, 32.0], [367.363586, 25.0], [368.363098, 32.0], [369.362, 20.0], [392.389099, 37.0], [393.390686, 51.0], [394.393402, 40.0], [408.380493, 15.0], [590.14447, 15.0], [649.629883, 17.0], [650.638977, 89.0], [686.659729, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 630.5691 Da; putative annotation: N/A; putative formula: C40H74N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.625000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:736_SFG-GM_n:scan:6316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352721", "EXTRACTSCAN": "31182", "SCANS": "31182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-d64995546e2718475cfc"}, "peaks": [[75.923302, 11.0], [83.012802, 43.0], [85.028603, 120.0], [87.007896, 63.0], [89.023598, 999.0], [89.028603, 19.0], [89.0299, 32.0], [90.026604, 82.0], [95.012802, 64.0], [96.016602, 12.0], [99.007599, 15.0], [101.023499, 941.0], [102.026703, 87.0], [102.845497, 12.0], [112.391098, 11.0], [113.023598, 441.0], [113.031502, 12.0], [114.026901, 49.0], [119.034103, 230.0], [120.037201, 19.0], [131.033997, 37.0], [143.034302, 67.0], [149.044907, 21.0], [152.996201, 13.0], [161.044907, 71.0], [179.055496, 27.0], [237.221207, 22.0], [263.237488, 18.0], [264.241791, 16.0], [304.259308, 12.0], [305.036713, 33.0], [348.335114, 13.0], [361.312103, 13.0], [365.344696, 51.0], [366.346313, 51.0], [390.372406, 50.0], [391.377106, 79.0], [407.375214, 20.0], [431.561798, 12.0], [617.611023, 31.0], [645.43988, 12.0], [646.618896, 14.0], [647.615601, 117.0], [794.464722, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-[4-(Propan-2-yloxy)phenyl]quinoline-4-carboxylic acid (delta mass: 118.0333 Da; putative annotation: N/A; putative formula: C8H7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:859", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352722", "EXTRACTSCAN": "31183", "SCANS": "31183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0910000000-cbca8afa36544fd52fbf"}, "peaks": [[101.021202, 50.0], [101.022202, 92.0], [101.023102, 129.0], [101.024101, 108.0], [101.025002, 63.0], [118.045197, 57.0], [118.046402, 213.0], [118.0476, 526.0], [118.048798, 866.0], [118.050102, 999.0], [118.0513, 705.0], [118.052498, 381.0], [118.053703, 115.0], [118.054901, 32.0], [118.058601, 34.0], [135.024506, 29.0], [135.026001, 81.0], [135.027496, 137.0], [135.029007, 164.0], [135.030502, 118.0], [135.031998, 65.0], [143.031403, 33.0], [143.033005, 42.0], [143.034607, 40.0], [143.036301, 27.0], [190.062195, 34.0], [190.064606, 130.0], [190.067093, 310.0], [190.069595, 506.0], [190.072098, 566.0], [190.0746, 389.0], [190.077103, 203.0], [190.079605, 58.0], [207.048401, 28.0], [207.051193, 29.0], [232.083496, 24.0], [280.093109, 62.0], [280.097595, 129.0], [280.10199, 200.0], [280.106506, 200.0], [280.110901, 128.0], [280.115387, 60.0], [334.113586, 45.0], [334.119385, 38.0], [381.121094, 26.0], [424.099396, 46.0], [424.107697, 75.0], [424.115997, 89.0], [424.124207, 83.0], [424.132507, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Methylchromone-2-carboxylic acid (delta mass: 60.0214 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352723", "EXTRACTSCAN": "31184", "SCANS": "31184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-0790000000-527a3dc8cb200745b20a"}, "peaks": [[57.0336, 40.0], [59.012798, 56.0], [71.049202, 32.0], [73.028603, 44.0], [79.956497, 28.0], [80.964203, 30.0], [83.049202, 30.0], [96.959099, 28.0], [109.065102, 34.0], [121.065002, 32.0], [123.080299, 25.0], [133.065002, 140.0], [135.080505, 32.0], [147.080597, 32.0], [149.060394, 27.0], [149.096603, 39.0], [151.075607, 24.0], [157.065308, 26.0], [159.044296, 30.0], [160.052399, 143.0], [161.060501, 32.0], [161.096298, 31.0], [163.076004, 30.0], [175.039703, 74.0], [175.075897, 999.0], [175.112, 134.0], [177.055496, 58.0], [177.092194, 34.0], [177.127899, 39.0], [182.957504, 44.0], [189.018799, 24.0], [189.092102, 40.0], [191.070801, 56.0], [191.107407, 59.0], [191.1436, 32.0], [201.056595, 28.0], [201.092697, 45.0], [201.128098, 122.0], [203.107498, 40.0], [204.042694, 87.0], [219.066101, 540.0], [219.1026, 333.0], [219.139008, 264.0], [245.045807, 32.0], [245.118607, 29.0], [262.915314, 74.0], [263.056885, 333.0], [263.093597, 194.0], [263.129303, 430.0], [263.1651, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 456.1496 Da; putative annotation: N/A; putative formula: C21H25N6O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.311000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_QC_02:scan:4050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352724", "EXTRACTSCAN": "31185", "SCANS": "31185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000012219-c13874ee16748cc2007e"}, "peaks": [[161.043106, 100.0], [161.056595, 155.0], [395.112, 35.0], [473.151001, 114.0], [557.1698, 391.0], [575.200378, 84.0], [635.214783, 637.0], [677.21167, 295.0], [677.237488, 91.0], [719.21167, 187.0], [737.228027, 142.0], [797.224304, 295.0], [797.262207, 345.0], [839.263916, 530.0], [839.28833, 76.0], [881.262024, 52.0], [959.292114, 270.0], [959.316711, 999.0], [959.357178, 729.0], [959.392883, 459.0], [959.450623, 594.0], [959.526672, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 172.0895 Da; putative annotation: N/A; putative formula: C5H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T1_neg_2:scan:1467", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352725", "EXTRACTSCAN": "31186", "SCANS": "31186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009b-9612000000-b6e0609171669dd6e504"}, "peaks": [[57.0336, 179.0], [59.012901, 376.0], [71.012802, 217.0], [72.992104, 345.0], [73.028503, 298.0], [75.007896, 493.0], [78.918098, 363.0], [79.956398, 157.0], [80.915802, 209.0], [80.964401, 320.0], [83.049202, 177.0], [85.028603, 339.0], [87.007896, 512.0], [87.044197, 149.0], [95.049202, 131.0], [96.959099, 193.0], [97.028603, 222.0], [99.007797, 220.0], [99.044197, 223.0], [109.064796, 138.0], [111.044601, 246.0], [113.023598, 197.0], [113.060204, 138.0], [121.065201, 172.0], [123.044197, 154.0], [123.080704, 171.0], [125.059998, 287.0], [127.039398, 138.0], [135.080307, 143.0], [137.059799, 252.0], [139.0392, 120.0], [139.075394, 178.0], [149.060196, 162.0], [149.096298, 136.0], [151.075897, 163.0], [153.054703, 127.0], [153.091003, 134.0], [167.070694, 141.0], [177.091202, 151.0], [179.070297, 132.0], [189.0914, 120.0], [191.106293, 119.0], [203.107498, 176.0], [205.123001, 132.0], [217.6465, 388.0], [229.157196, 134.0], [353.158508, 164.0], [397.103912, 175.0], [397.1474, 999.0], [397.190887, 280.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arg-Leu (delta mass: 42.011 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:26:scan:989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352726", "EXTRACTSCAN": "31187", "SCANS": "31187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-0963000000-82dd814315029dca42cc"}, "peaks": [[60.275501, 34.0], [67.430603, 33.0], [78.038902, 31.0], [79.414703, 35.0], [104.313499, 29.0], [114.055099, 36.0], [121.9011, 30.0], [130.086594, 999.0], [155.082001, 99.0], [180.077499, 86.0], [197.103394, 44.0], [200.1763, 563.0], [242.186798, 236.0], [278.378906, 33.0], [280.426605, 32.0], [286.180908, 74.0], [311.172302, 188.0], [328.199097, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 112.0525 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352727", "EXTRACTSCAN": "31188", "SCANS": "31188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-9644000000-0ac4b44e2506cb5ab395"}, "peaks": [[57.0336, 149.0], [59.012798, 222.0], [69.033401, 103.0], [71.012703, 205.0], [71.049301, 90.0], [72.992104, 256.0], [73.028397, 365.0], [75.007599, 231.0], [85.028297, 233.0], [87.007698, 137.0], [87.044098, 117.0], [89.023598, 75.0], [95.049004, 116.0], [97.028297, 161.0], [97.065002, 66.0], [99.007797, 111.0], [99.0438, 242.0], [101.023598, 130.0], [109.064903, 75.0], [111.044296, 163.0], [113.0233, 126.0], [113.059601, 129.0], [115.039101, 116.0], [123.044098, 140.0], [125.059601, 128.0], [127.039101, 110.0], [129.055099, 87.0], [139.039307, 139.0], [139.075195, 91.0], [141.054596, 75.0], [147.080704, 75.0], [149.058899, 80.0], [153.092102, 69.0], [155.070801, 95.0], [157.049301, 72.0], [165.091202, 115.0], [167.070206, 105.0], [179.107895, 77.0], [209.081894, 69.0], [220.594406, 206.0], [220.621704, 177.0], [227.090607, 81.0], [229.071594, 120.0], [241.108704, 104.0], [259.116302, 123.0], [267.084503, 78.0], [284.975006, 340.0], [285.099091, 191.0], [303.107086, 999.0], [303.144897, 560.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 103.1237 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:127_p6_24h_VC_UR_Claudia_r1_DDA_NEG:scan:889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352728", "EXTRACTSCAN": "31189", "SCANS": "31189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fb9-5190000000-2ded77a933791cdbe0d4"}, "peaks": [[71.261902, 36.0], [71.268402, 79.0], [71.273697, 80.0], [71.285599, 61.0], [71.2911, 76.0], [71.297997, 48.0], [71.306, 93.0], [71.310204, 100.0], [71.313904, 37.0], [71.327103, 54.0], [71.332397, 47.0], [71.340897, 50.0], [71.3452, 32.0], [71.349503, 36.0], [71.357903, 55.0], [71.366096, 38.0], [71.375198, 49.0], [82.274803, 49.0], [85.213898, 95.0], [85.227798, 35.0], [94.884499, 71.0], [94.910301, 51.0], [94.922897, 49.0], [94.932899, 74.0], [94.940002, 45.0], [94.974297, 33.0], [94.986702, 42.0], [95.005203, 34.0], [95.012299, 39.0], [120.126801, 58.0], [132.555405, 53.0], [132.576096, 41.0], [132.621796, 43.0], [132.667999, 46.0], [168.104599, 33.0], [198.020599, 52.0], [198.040207, 49.0], [198.066895, 39.0], [198.126099, 55.0], [198.209106, 34.0], [200.078094, 68.0], [207.539795, 34.0], [215.142899, 47.0], [233.154007, 367.0], [251.164505, 935.0], [259.132294, 81.0], [262.661987, 34.0], [270.285706, 56.0], [277.143799, 999.0], [283.851196, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 147.0416 Da; putative annotation: N/A; putative formula: C3HN9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_35LM_BESC-351-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run242:scan:2472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352729", "EXTRACTSCAN": "31190", "SCANS": "31190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-8950000000-492ab1515901081feeef"}, "peaks": [[54.154202, 75.0], [59.013302, 438.0], [61.499001, 88.0], [68.747101, 80.0], [69.5317, 108.0], [71.013397, 530.0], [71.408699, 78.0], [72.9925, 93.0], [85.029198, 150.0], [85.402298, 84.0], [89.0242, 191.0], [101.024399, 214.0], [105.796898, 84.0], [113.024597, 163.0], [119.071404, 119.0], [131.131393, 75.0], [133.029694, 135.0], [135.045105, 148.0], [161.024307, 485.0], [161.0457, 222.0], [164.048599, 136.0], [167.780594, 102.0], [179.0345, 118.0], [185.007904, 99.0], [262.28949, 101.0], [264.087189, 108.0], [281.123993, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 190.0484 Da; putative annotation: N/A; putative formula: C8H14OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_033:scan:525", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352730", "EXTRACTSCAN": "31191", "SCANS": "31191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05br-9300000000-7c479779057a72135f4a"}, "peaks": [[50.367599, 150.0], [57.0341, 339.0], [59.0135, 722.0], [69.034401, 183.0], [71.013397, 587.0], [72.992302, 345.0], [73.029099, 183.0], [75.008102, 521.0], [77.472099, 150.0], [84.653503, 158.0], [85.029099, 700.0], [87.008301, 999.0], [101.024902, 187.0], [103.003304, 502.0], [111.008301, 171.0], [113.024101, 424.0], [117.019096, 233.0], [129.019394, 365.0], [152.947906, 146.0], [189.041107, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-Trehalose (delta mass: 992.0246 Da; putative annotation: N/A; putative formula: C70H12N2O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1333.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A3_RA3_01_2965:scan:290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352731", "EXTRACTSCAN": "31192", "SCANS": "31192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0900000081-993e53fcee2f5bc5afb6"}, "peaks": [[71.011803, 27.0], [73.027802, 27.0], [83.011703, 19.0], [89.024101, 49.0], [101.025497, 216.0], [109.028999, 25.0], [111.053497, 27.0], [113.0233, 151.0], [119.037102, 216.0], [125.022903, 164.0], [126.0326, 26.0], [127.039597, 292.0], [127.496498, 39.0], [131.031403, 19.0], [137.028198, 32.0], [143.032501, 101.0], [151.042801, 24.0], [159.028397, 31.0], [161.046204, 345.0], [162.049103, 51.0], [179.055496, 128.0], [205.068207, 21.0], [221.065903, 57.0], [245.066696, 66.0], [263.078705, 62.0], [323.098297, 133.0], [323.207611, 23.0], [341.113495, 20.0], [402.506195, 23.0], [429.557312, 29.0], [531.296021, 42.0], [533.311279, 44.0], [533.337708, 44.0], [534.313171, 42.0], [678.363281, 21.0], [693.355286, 19.0], [695.385925, 90.0], [696.368774, 48.0], [855.394409, 142.0], [856.341309, 29.0], [856.408081, 78.0], [857.421082, 999.0], [858.425781, 305.0], [859.42627, 101.0], [859.835022, 24.0], [901.403809, 22.0], [902.440796, 22.0], [903.420715, 284.0], [904.434021, 50.0], [905.466003, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 294.1107 Da; putative annotation: N/A; putative formula: C10H15N8OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352732", "EXTRACTSCAN": "31193", "SCANS": "31193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-8920000000-0582d9f0d933704bec7d"}, "peaks": [[57.033501, 183.0], [59.012798, 382.0], [71.012703, 247.0], [71.049202, 156.0], [72.992104, 545.0], [73.028503, 719.0], [75.007698, 313.0], [81.033501, 228.0], [83.012901, 251.0], [83.0494, 173.0], [85.028603, 294.0], [87.0075, 325.0], [95.049004, 261.0], [97.028397, 287.0], [99.007599, 387.0], [99.044197, 292.0], [101.023102, 290.0], [109.028503, 226.0], [113.0233, 223.0], [113.059799, 243.0], [115.039001, 184.0], [121.064499, 199.0], [123.0439, 226.0], [125.023399, 237.0], [125.059502, 162.0], [127.039001, 224.0], [135.044296, 169.0], [137.059204, 274.0], [139.039597, 219.0], [139.075195, 280.0], [147.044495, 168.0], [147.080399, 178.0], [151.075394, 181.0], [161.060104, 188.0], [163.075195, 272.0], [165.055099, 230.0], [165.092194, 168.0], [167.070801, 155.0], [175.075607, 197.0], [179.069901, 154.0], [187.112793, 160.0], [189.090897, 188.0], [191.070694, 172.0], [218.700104, 999.0], [219.102905, 206.0], [247.097107, 165.0], [293.101196, 158.0], [303.149414, 213.0], [413.147614, 161.0], [471.184509, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-carboxylic acid, 1-pentyl- (delta mass: 71.9882 Da; putative annotation: N/A; putative formula: CHN2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301360_JF_TARA_TREC_SPE_DOM_015_Z00_PPL_2_Neg:scan:2776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352733", "EXTRACTSCAN": "31194", "SCANS": "31194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0910000000-0b9697bc6c21b8588619"}, "peaks": [[73.010597, 14.0], [79.956299, 17.0], [80.964203, 15.0], [96.959198, 18.0], [184.116302, 13.0], [186.131699, 999.0], [214.127396, 16.0], [225.028595, 10.0], [230.121902, 126.0], [258.118286, 21.0], [258.151794, 10.0], [270.051086, 10.0], [302.072998, 30.0], [302.110809, 22.0], [302.148102, 13.0], [302.184601, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 61.0315 Da; putative annotation: N/A; putative formula: C5H3NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352734", "EXTRACTSCAN": "31195", "SCANS": "31195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-8930000000-0f4b66b685fd8e0cdca4"}, "peaks": [[51.104198, 24.0], [52.676201, 25.0], [56.808701, 25.0], [57.0336, 24.0], [57.455799, 24.0], [57.620899, 23.0], [59.012798, 392.0], [60.016201, 137.0], [61.9874, 44.0], [62.631802, 27.0], [71.012802, 132.0], [71.016602, 27.0], [72.0159, 88.0], [72.032799, 24.0], [72.991402, 28.0], [75.007698, 424.0], [76.011101, 130.0], [85.028297, 78.0], [85.699501, 23.0], [86.031502, 66.0], [87.007401, 101.0], [88.011002, 33.0], [89.023201, 112.0], [90.026703, 40.0], [97.028, 35.0], [98.031799, 31.0], [99.007599, 188.0], [99.215897, 23.0], [100.011101, 171.0], [112.011002, 26.0], [119.048698, 86.0], [127.050102, 27.0], [129.018295, 203.0], [130.021805, 310.0], [132.037201, 31.0], [141.017593, 41.0], [142.021301, 99.0], [147.956497, 214.0], [159.028793, 31.0], [160.031693, 96.0], [161.047302, 335.0], [176.070999, 270.0], [177.039795, 156.0], [178.043304, 359.0], [191.946899, 36.0], [194.0802, 43.0], [196.053802, 40.0], [202.043503, 119.0], [225.377899, 25.0], [238.064499, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 131.0916 Da; putative annotation: N/A; putative formula: C2H9N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:1:scan:1372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352735", "EXTRACTSCAN": "31196", "SCANS": "31196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3970000000-ac9cd9918b7b1e72574e"}, "peaks": [[51.772202, 31.0], [53.277199, 33.0], [69.209503, 29.0], [74.023697, 331.0], [74.128403, 37.0], [76.663498, 31.0], [78.542397, 34.0], [88.039299, 120.0], [88.568901, 44.0], [98.213203, 36.0], [99.295097, 35.0], [107.748703, 36.0], [116.071098, 44.0], [130.086304, 66.0], [135.888901, 35.0], [139.005203, 31.0], [143.118301, 498.0], [145.144897, 35.0], [154.086304, 97.0], [155.082108, 220.0], [157.076202, 102.0], [183.092606, 71.0], [183.113007, 35.0], [185.108002, 333.0], [185.126999, 77.0], [185.165207, 41.0], [189.074799, 43.0], [191.852203, 33.0], [227.103394, 90.0], [229.098404, 37.0], [229.119202, 225.0], [229.155396, 114.0], [239.118195, 54.0], [257.1297, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 424.1378 Da; putative annotation: N/A; putative formula: C21H28O5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "585.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F5_neg_2:scan:2656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352736", "EXTRACTSCAN": "31197", "SCANS": "31197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9620000000-1ae2398ab203be0c6465"}, "peaks": [[57.0336, 190.0], [59.012901, 330.0], [63.500401, 132.0], [67.018204, 137.0], [69.033401, 128.0], [71.012703, 210.0], [72.991997, 421.0], [73.028503, 742.0], [75.007599, 217.0], [78.958, 179.0], [79.300903, 147.0], [79.956398, 335.0], [80.964104, 342.0], [85.028503, 250.0], [87.0075, 469.0], [97.028297, 381.0], [99.007896, 253.0], [99.044296, 191.0], [101.023102, 224.0], [109.028198, 235.0], [111.007698, 261.0], [113.023598, 246.0], [116.928299, 187.0], [119.049599, 165.0], [123.043602, 193.0], [123.080399, 160.0], [125.024101, 186.0], [135.043793, 136.0], [137.059692, 243.0], [139.039795, 165.0], [139.074905, 176.0], [143.034698, 133.0], [149.059494, 169.0], [152.520798, 147.0], [160.841797, 176.0], [161.059998, 165.0], [162.837997, 172.0], [163.076401, 185.0], [219.235107, 310.0], [219.2612, 999.0], [303.152802, 305.0], [486.503113, 165.0], [585.204224, 262.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 284.1415 Da; putative annotation: N/A; putative formula: C18H20O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ149_neg_1:scan:2524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352737", "EXTRACTSCAN": "31198", "SCANS": "31198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9510220000-ec51d858559c6d96f57a"}, "peaks": [[57.0336, 324.0], [59.012901, 488.0], [60.5443, 91.0], [71.012901, 141.0], [72.992104, 232.0], [73.019302, 92.0], [73.028603, 261.0], [79.956398, 108.0], [80.964401, 89.0], [81.033699, 85.0], [83.049202, 165.0], [85.028503, 151.0], [87.007797, 256.0], [87.0439, 122.0], [95.049301, 138.0], [96.959396, 257.0], [97.028603, 128.0], [97.065002, 130.0], [99.007797, 103.0], [99.044403, 106.0], [109.0653, 147.0], [111.007698, 91.0], [111.044403, 203.0], [115.039299, 92.0], [116.927902, 204.0], [121.064903, 111.0], [123.044197, 154.0], [125.060303, 104.0], [135.080505, 105.0], [137.059906, 89.0], [137.095901, 98.0], [149.097107, 110.0], [151.076096, 151.0], [153.091599, 83.0], [163.076202, 122.0], [179.107895, 101.0], [191.107101, 96.0], [225.175797, 132.0], [225.196899, 98.0], [257.190186, 96.0], [285.147186, 98.0], [301.143799, 92.0], [371.229614, 105.0], [389.235596, 167.0], [433.228699, 380.0], [445.188904, 96.0], [459.211395, 108.0], [477.216888, 369.0], [503.221985, 112.0], [521.201111, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 73.0626 Da; putative annotation: N/A; putative formula: C2H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C6:scan:288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352738", "EXTRACTSCAN": "31199", "SCANS": "31199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5590000000-8808133b9a768f2b4932"}, "peaks": [[59.013, 147.0], [68.765701, 116.0], [71.013298, 118.0], [72.992599, 174.0], [75.992798, 82.0], [84.969398, 80.0], [85.029404, 118.0], [87.0084, 133.0], [99.008598, 92.0], [115.0401, 122.0], [125.397903, 93.0], [127.172096, 98.0], [153.019501, 120.0], [157.086899, 109.0], [158.876999, 100.0], [168.043198, 109.0], [171.103302, 119.0], [197.118301, 344.0], [213.113007, 138.0], [215.128998, 999.0], [218.7285, 97.0], [241.108597, 365.0], [250.475601, 96.0], [259.119293, 200.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 838.5299 Da; putative annotation: N/A; putative formula: C56H66N6O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "999.575000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:2980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352739", "EXTRACTSCAN": "31200", "SCANS": "31200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9600000300-ae65d79fd53bdb7c4f5d"}, "peaks": [[70.2388, 24.0], [71.012199, 235.0], [72.046799, 26.0], [72.991501, 46.0], [73.027802, 234.0], [74.753601, 29.0], [76.071701, 31.0], [83.012199, 221.0], [85.027901, 68.0], [85.839401, 25.0], [85.9991, 276.0], [89.022797, 50.0], [91.942902, 51.0], [93.4077, 27.0], [95.012299, 116.0], [97.028099, 108.0], [99.007202, 744.0], [101.022903, 325.0], [111.006897, 49.0], [112.014702, 50.0], [113.023201, 95.0], [113.9944, 59.0], [114.0308, 68.0], [115.0383, 231.0], [117.028702, 29.0], [119.033401, 114.0], [124.015099, 96.0], [125.022697, 192.0], [127.038597, 73.0], [142.025604, 40.0], [143.033997, 77.0], [143.534607, 27.0], [157.049301, 37.0], [169.390198, 27.0], [175.061005, 35.0], [193.070801, 59.0], [194.936707, 29.0], [205.492004, 28.0], [467.748108, 33.0], [759.490417, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 629.6522 Da; putative annotation: N/A; putative formula: C43H83NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "808.708000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SFG-GM_n:scan:6374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352740", "EXTRACTSCAN": "31201", "SCANS": "31201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-fc9937002f48d8172e49"}, "peaks": [[83.013, 57.0], [85.028603, 108.0], [87.008102, 43.0], [89.017097, 27.0], [89.018997, 18.0], [89.023598, 999.0], [95.013, 66.0], [97.028801, 23.0], [101.023499, 931.0], [113.023598, 483.0], [119.034103, 219.0], [127.312897, 13.0], [131.0345, 49.0], [140.429504, 14.0], [143.034103, 73.0], [149.044495, 22.0], [161.044495, 64.0], [175.714005, 16.0], [179.055695, 20.0], [237.220901, 33.0], [245.046997, 12.0], [263.23761, 44.0], [305.036499, 35.0], [347.333191, 24.0], [360.299805, 31.0], [361.306396, 24.0], [364.3573, 26.0], [365.342712, 93.0], [390.374908, 101.0], [403.201508, 16.0], [406.369202, 37.0], [598.59198, 21.0], [614.589478, 23.0], [628.614319, 15.0], [646.61438, 102.0], [705.717712, 16.0], [718.688477, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 182.1103 Da; putative annotation: N/A; putative formula: C14H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ171_neg_1:scan:2128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352741", "EXTRACTSCAN": "31202", "SCANS": "31202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pvr-9610020000-538a3aaad33c0f265dd8"}, "peaks": [[57.033699, 425.0], [59.012901, 809.0], [63.897099, 148.0], [69.033501, 173.0], [71.012901, 307.0], [71.049301, 245.0], [72.992104, 484.0], [73.028503, 271.0], [79.9561, 209.0], [80.964401, 240.0], [83.049103, 284.0], [85.028297, 340.0], [87.007797, 517.0], [87.044296, 158.0], [91.944901, 159.0], [95.0494, 224.0], [96.959297, 476.0], [97.064796, 184.0], [99.044296, 312.0], [107.0494, 176.0], [109.0653, 245.0], [111.0448, 266.0], [113.023804, 204.0], [115.039703, 157.0], [116.927902, 285.0], [121.065399, 159.0], [123.044701, 149.0], [123.0802, 167.0], [125.023102, 187.0], [125.059799, 227.0], [127.358002, 163.0], [135.0802, 329.0], [137.059998, 148.0], [139.039307, 254.0], [142.205597, 160.0], [147.081299, 247.0], [151.0755, 181.0], [163.112396, 152.0], [175.112793, 198.0], [189.0914, 181.0], [199.114395, 170.0], [201.091202, 183.0], [219.540604, 921.0], [322.023987, 173.0], [326.247314, 155.0], [463.197388, 294.0], [489.219391, 144.0], [507.191101, 444.0], [533.221924, 183.0], [551.218018, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (S)-2-(Naphthalen-2-yloxy)propanoic acid (delta mass: 43.9861 Da; putative annotation: N/A; putative formula: N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.057000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090957:311_1mgmL_neg:scan:146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352742", "EXTRACTSCAN": "31203", "SCANS": "31203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ox-4910000000-874156c59408ce892a75"}, "peaks": [[59.012798, 177.0], [71.012901, 143.0], [73.028503, 47.0], [75.803101, 27.0], [78.958099, 504.0], [79.847397, 27.0], [88.039398, 309.0], [96.9589, 109.0], [96.968201, 40.0], [99.055199, 50.0], [100.039398, 58.0], [100.546501, 33.0], [105.230301, 30.0], [114.019096, 37.0], [115.0028, 457.0], [115.144798, 29.0], [117.0186, 113.0], [117.065697, 227.0], [127.086899, 101.0], [132.029099, 211.0], [139.0, 39.0], [143.045395, 999.0], [143.0578, 69.0], [161.056702, 44.0], [171.076904, 122.0], [190.942398, 73.0], [215.0672, 86.0], [222.110992, 106.0], [259.019104, 162.0], [259.057587, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 707.6787 Da; putative annotation: N/A; putative formula: C45H89NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "886.735000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:758_SPC-WM_n:scan:7626", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352743", "EXTRACTSCAN": "31204", "SCANS": "31204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5902001000-02ea802a7758d2e10972"}, "peaks": [[89.023598, 999.0], [101.023499, 873.0], [113.023598, 335.0], [119.034302, 333.0], [143.034103, 110.0], [161.0457, 135.0], [305.049713, 340.0], [387.908203, 130.0], [485.262207, 123.0], [528.580383, 138.0], [678.673889, 259.0], [736.635376, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 28.8176 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "194.905000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_100_1_neg:scan:6088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352744", "EXTRACTSCAN": "31205", "SCANS": "31205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-66154b6b7c7cd7cc0478"}, "peaks": [[59.1768, 24.0], [101.251602, 13.0], [109.101898, 54.0], [113.031303, 83.0], [119.005096, 12.0], [123.090401, 53.0], [128.0849, 15.0], [128.989899, 26.0], [130.964294, 38.0], [134.185593, 22.0], [135.220993, 63.0], [136.047699, 28.0], [138.976395, 138.0], [140.130493, 12.0], [150.037003, 161.0], [151.070908, 303.0], [151.984604, 11.0], [153.110504, 78.0], [164.247498, 22.0], [164.9599, 16.0], [166.094299, 72.0], [167.139496, 90.0], [168.005707, 20.0], [173.188202, 34.0], [176.199997, 99.0], [176.878998, 999.0], [177.922302, 52.0], [179.131805, 95.0], [179.898407, 95.0], [195.076508, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 158.0576 Da; putative annotation: N/A; putative formula: C7H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.036000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_QC_01:scan:3157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352745", "EXTRACTSCAN": "31206", "SCANS": "31206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1945300000-b6dd49bbdeb2fc46985e"}, "peaks": [[78.959801, 259.0], [96.968201, 105.0], [111.020103, 999.0], [112.025497, 45.0], [113.0439, 45.0], [128.0354, 72.0], [158.925903, 152.0], [174.985901, 113.0], [176.935699, 57.0], [192.9935, 178.0], [211.000504, 463.0], [230.163406, 108.0], [254.941101, 68.0], [287.017395, 96.0], [290.975494, 97.0], [305.018097, 372.0], [323.035309, 102.0], [369.220215, 109.0], [384.981689, 432.0], [402.997009, 200.0], [411.025085, 144.0], [437.052887, 89.0], [467.044098, 215.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 112.0199 Da; putative annotation: N/A; putative formula: C3H4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Nov_m15:scan:192", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352746", "EXTRACTSCAN": "31207", "SCANS": "31207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-3900000000-908db23e658d3e34147c"}, "peaks": [[59.008801, 17.0], [70.646599, 11.0], [71.0084, 22.0], [74.019798, 20.0], [78.954803, 189.0], [79.953102, 127.0], [80.961403, 129.0], [85.026199, 148.0], [87.042397, 19.0], [87.053703, 19.0], [88.037903, 29.0], [89.021698, 36.0], [92.023102, 66.0], [94.028297, 43.0], [96.043999, 23.0], [96.959198, 103.0], [96.968697, 230.0], [106.979797, 55.0], [108.019402, 114.0], [110.984497, 16.0], [111.007896, 15.0], [115.002602, 20.0], [120.953697, 25.0], [124.0065, 498.0], [126.030098, 18.0], [128.0345, 25.0], [129.0186, 129.0], [131.034302, 30.0], [134.022705, 15.0], [135.030396, 999.0], [136.033997, 29.0], [140.034805, 19.0], [141.011902, 25.0], [147.044693, 12.0], [149.046295, 23.0], [151.025406, 589.0], [152.028397, 20.0], [161.046097, 40.0], [164.071106, 28.0], [164.944, 17.0], [180.066101, 17.0], [180.921204, 12.0], [186.022797, 20.0], [204.033005, 70.0], [204.975494, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 312.3178 Da; putative annotation: N/A; putative formula: C24H40O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.427000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096850_n:scan:2293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352747", "EXTRACTSCAN": "31208", "SCANS": "31208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-6901002000-650a0802821cee238e14"}, "peaks": [[50.938999, 104.0], [59.012402, 650.0], [71.012299, 284.0], [72.9916, 394.0], [73.171501, 104.0], [75.007401, 160.0], [76.969398, 114.0], [89.022903, 484.0], [96.472198, 104.0], [99.1828, 105.0], [101.022903, 712.0], [112.984299, 179.0], [113.023102, 174.0], [114.1064, 111.0], [119.033401, 160.0], [121.028397, 183.0], [125.0961, 625.0], [125.437202, 114.0], [152.994904, 263.0], [153.255707, 114.0], [183.826904, 128.0], [187.096802, 782.0], [201.113007, 121.0], [255.233704, 192.0], [323.090088, 156.0], [374.154785, 121.0], [396.450989, 181.0], [653.45813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 66.0468 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A12_swab_blank_pencil_Peach1:scan:658", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352748", "EXTRACTSCAN": "31209", "SCANS": "31209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052p-9830000000-ec8516e734e170f80105"}, "peaks": [[57.033901, 280.0], [59.013199, 906.0], [59.016102, 32.0], [69.034103, 97.0], [71.0131, 171.0], [71.0494, 124.0], [72.992401, 207.0], [73.028503, 70.0], [75.0084, 192.0], [81.034302, 109.0], [83.049301, 182.0], [85.028801, 237.0], [87.008301, 267.0], [87.044502, 115.0], [95.0494, 106.0], [97.029198, 146.0], [97.065598, 199.0], [99.008301, 60.0], [99.0448, 344.0], [101.060898, 34.0], [109.029404, 68.0], [109.066399, 126.0], [111.044701, 124.0], [111.081299, 102.0], [113.024498, 63.0], [113.060997, 68.0], [115.039703, 204.0], [115.076202, 91.0], [119.086502, 54.0], [121.065903, 59.0], [123.044502, 79.0], [125.061096, 143.0], [127.076599, 78.0], [128.996307, 32.0], [129.056, 55.0], [135.081802, 35.0], [137.061401, 69.0], [137.096497, 475.0], [139.075699, 85.0], [141.055298, 96.0], [146.961197, 244.0], [155.107498, 34.0], [163.077499, 81.0], [174.956299, 238.0], [175.097, 356.0], [181.088196, 223.0], [199.098404, 402.0], [225.075897, 148.0], [243.088303, 999.0], [243.124207, 384.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 363.1297 Da; putative annotation: N/A; putative formula: C15H29N3O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "542.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352749", "EXTRACTSCAN": "31210", "SCANS": "31210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdt-5922010000-f961632e3137643d9b78"}, "peaks": [[59.0126, 427.0], [68.996902, 189.0], [69.033302, 371.0], [71.012604, 668.0], [72.991798, 152.0], [89.023102, 899.0], [90.026398, 161.0], [91.027496, 154.0], [95.049004, 999.0], [96.052399, 337.0], [101.023201, 867.0], [102.026604, 256.0], [103.027496, 138.0], [111.007599, 615.0], [112.010803, 201.0], [113.011803, 126.0], [113.023102, 340.0], [119.033897, 268.0], [121.028503, 621.0], [122.0317, 313.0], [123.043999, 154.0], [127.039001, 231.0], [139.002808, 408.0], [139.038895, 442.0], [140.005905, 192.0], [140.042297, 219.0], [141.007294, 126.0], [149.023407, 464.0], [150.026703, 252.0], [151.0289, 152.0], [165.054703, 163.0], [179.055405, 168.0], [223.060303, 236.0], [224.064194, 151.0], [225.064606, 130.0], [275.092804, 311.0], [276.059906, 161.0], [276.096313, 378.0], [277.062286, 171.0], [277.098206, 399.0], [278.101501, 125.0], [307.082703, 312.0], [308.08609, 370.0], [309.088104, 415.0], [310.091797, 183.0], [378.125793, 137.0], [379.129913, 270.0], [380.133087, 122.0], [541.182617, 417.0], [542.185181, 472.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 142.0632 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352750", "EXTRACTSCAN": "31211", "SCANS": "31211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052o-9640000000-1f240ad9c9d30a80917b"}, "peaks": [[53.050701, 80.0], [57.0336, 115.0], [59.012901, 450.0], [71.0131, 91.0], [72.991997, 375.0], [73.028603, 161.0], [75.007896, 240.0], [83.049103, 84.0], [85.028297, 166.0], [87.007896, 200.0], [87.0439, 104.0], [89.023499, 687.0], [93.034599, 87.0], [95.049103, 126.0], [97.028397, 138.0], [99.044403, 105.0], [101.023399, 232.0], [109.028801, 205.0], [111.044296, 167.0], [113.023903, 179.0], [113.060097, 117.0], [123.044197, 114.0], [125.060204, 175.0], [126.0317, 106.0], [129.866501, 277.0], [131.034103, 139.0], [141.055099, 183.0], [150.054199, 89.0], [161.211594, 79.0], [161.856705, 123.0], [174.941498, 87.0], [225.639206, 103.0], [249.511093, 88.0], [273.096497, 112.0], [282.374908, 86.0], [291.071686, 125.0], [291.106903, 999.0], [291.144409, 262.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 308.3079 Da; putative annotation: N/A; putative formula: C21H40O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097166_n:scan:1823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352751", "EXTRACTSCAN": "31212", "SCANS": "31212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4691000000-e90d20a0e199caddc128"}, "peaks": [[57.0331, 32.0], [59.012402, 227.0], [71.012299, 101.0], [73.027901, 43.0], [75.007301, 126.0], [83.048599, 49.0], [85.023499, 38.0], [85.028099, 348.0], [87.007401, 69.0], [89.023003, 46.0], [95.012398, 135.0], [99.007401, 189.0], [103.001999, 53.0], [111.079903, 47.0], [113.023102, 703.0], [113.095802, 37.0], [115.002296, 53.0], [115.074997, 40.0], [117.018097, 88.0], [121.028198, 96.0], [125.095703, 132.0], [127.074898, 50.0], [129.017593, 51.0], [152.995697, 34.0], [157.086105, 44.0], [171.102097, 93.0], [175.024307, 113.0], [185.117096, 50.0], [187.096695, 139.0], [197.118195, 45.0], [202.093307, 36.0], [209.117798, 999.0], [211.133499, 130.0], [224.052994, 42.0], [227.128494, 266.0], [255.196503, 518.0], [259.891113, 32.0], [279.004211, 40.0], [292.204987, 210.0], [293.212585, 411.0], [293.517792, 36.0], [307.227295, 223.0], [309.206787, 31.0], [319.018311, 47.0], [327.217987, 37.0], [333.212799, 31.0], [347.182587, 35.0], [465.322296, 94.0], [483.253906, 61.0], [483.339111, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 124.0429 Da; putative annotation: N/A; putative formula: C9H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352752", "EXTRACTSCAN": "31213", "SCANS": "31213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9656000000-b73b4da3e302cddd8b19"}, "peaks": [[57.033501, 117.0], [59.013, 263.0], [69.0336, 72.0], [71.012802, 137.0], [72.992104, 180.0], [73.028603, 269.0], [75.007797, 206.0], [81.033401, 60.0], [83.049202, 72.0], [85.028503, 168.0], [87.007698, 111.0], [87.044098, 65.0], [89.023201, 97.0], [95.0495, 76.0], [97.028503, 92.0], [99.0438, 125.0], [101.0233, 138.0], [107.049202, 71.0], [110.023697, 105.0], [111.044502, 72.0], [115.0392, 114.0], [122.059998, 69.0], [125.059601, 139.0], [127.039597, 60.0], [136.075302, 61.0], [137.059998, 81.0], [138.055206, 71.0], [141.055206, 71.0], [143.070099, 104.0], [149.059799, 90.0], [165.091797, 61.0], [183.101196, 97.0], [194.045395, 58.0], [204.102798, 76.0], [220.401505, 205.0], [229.123199, 61.0], [247.143997, 60.0], [259.108398, 73.0], [273.124512, 148.0], [274.110901, 54.0], [289.12149, 76.0], [291.097504, 74.0], [291.133698, 296.0], [299.114197, 114.0], [299.149994, 60.0], [303.100586, 82.0], [317.117889, 165.0], [335.07959, 91.0], [335.127106, 999.0], [335.171112, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 10.0565 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P28_NEG:scan:1742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352753", "EXTRACTSCAN": "31214", "SCANS": "31214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9340000000-2b526454c6f319dabcae"}, "peaks": [[55.5215, 45.0], [57.033298, 127.0], [59.0126, 689.0], [63.924599, 41.0], [66.992897, 49.0], [70.172699, 153.0], [71.012604, 127.0], [71.048897, 169.0], [72.166901, 50.0], [72.991798, 758.0], [73.028198, 578.0], [75.0075, 661.0], [79.955902, 95.0], [83.049004, 141.0], [83.363503, 44.0], [83.9496, 50.0], [85.064598, 69.0], [87.0439, 118.0], [96.778999, 72.0], [97.027603, 98.0], [97.065102, 52.0], [99.0802, 74.0], [101.059601, 82.0], [106.028603, 53.0], [111.043999, 71.0], [117.032799, 85.0], [121.028503, 57.0], [127.075401, 68.0], [129.054398, 241.0], [133.028107, 65.0], [145.085693, 329.0], [159.101501, 70.0], [161.023895, 92.0], [161.058899, 77.0], [162.018097, 101.0], [173.0448, 94.0], [173.081696, 67.0], [177.030502, 60.0], [187.097198, 123.0], [205.013306, 58.0], [205.056, 44.0], [205.074005, 831.0], [205.107498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYROSINE (delta mass: 26.8766 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.954000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_15:scan:21121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352754", "EXTRACTSCAN": "31215", "SCANS": "31215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-5b29ff9d7d1457f4a383"}, "peaks": [[153.022705, 542.0], [159.8974, 471.0], [160.889603, 689.0], [160.895599, 218.0], [160.899597, 640.0], [160.901596, 837.0], [161.196106, 288.0], [161.254593, 77.0], [161.896896, 999.0], [186.603104, 77.0], [210.083893, 70.0], [217.926605, 373.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 268.0656 Da; putative annotation: N/A; putative formula: C9H21N2O-1PS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:4763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352755", "EXTRACTSCAN": "31216", "SCANS": "31216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0975002100-7223d4fee3d0ca2ea6ba"}, "peaks": [[78.958199, 75.0], [143.033997, 75.0], [149.042404, 88.0], [161.041, 999.0], [178.508301, 75.0], [179.057007, 263.0], [179.973999, 75.0], [214.046097, 884.0], [215.147507, 75.0], [263.072601, 176.0], [281.089111, 176.0], [323.109497, 88.0], [340.041504, 88.0], [341.107513, 550.0], [362.948303, 75.0], [365.0047, 75.0], [400.054993, 75.0], [503.168091, 75.0], [556.183105, 88.0], [605.193176, 75.0], [623.203003, 75.0], [651.134094, 75.0], [662.949829, 75.0], [683.217773, 176.0], [770.96637, 88.0], [771.302002, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 46.0566 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:52:scan:2910", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352756", "EXTRACTSCAN": "31217", "SCANS": "31217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9600000000-54cd6f1d97fbbeadbf37"}, "peaks": [[71.014, 803.0], [72.017303, 13.0], [72.993301, 71.0], [73.029701, 11.0], [83.014198, 18.0], [85.0299, 77.0], [87.009201, 49.0], [89.025002, 999.0], [90.028503, 12.0], [95.014503, 41.0], [97.066704, 13.0], [101.025299, 342.0], [110.0625, 28.0], [113.025703, 271.0], [119.035797, 172.0], [125.024902, 12.0], [131.035202, 36.0], [143.034607, 70.0], [149.044693, 26.0], [161.044403, 39.0], [163.111801, 36.0], [164.995605, 14.0], [165.126694, 28.0], [179.054306, 182.0], [181.121506, 358.0], [209.118103, 19.0], [225.112305, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 434.1951 Da; putative annotation: N/A; putative formula: C24H34O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_13:scan:3796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352757", "EXTRACTSCAN": "31218", "SCANS": "31218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yi-9810000000-46e6adc41784689653f0"}, "peaks": [[55.017799, 146.0], [57.033699, 106.0], [59.012699, 227.0], [71.012901, 197.0], [72.992302, 190.0], [73.028503, 999.0], [78.957901, 186.0], [79.956497, 431.0], [80.964302, 771.0], [81.033699, 119.0], [85.028503, 206.0], [87.0075, 262.0], [95.049202, 138.0], [97.028198, 177.0], [99.007896, 198.0], [99.044197, 163.0], [101.0233, 197.0], [109.028503, 242.0], [111.007797, 182.0], [111.044403, 178.0], [113.023598, 225.0], [113.060097, 177.0], [115.919601, 104.0], [116.927399, 239.0], [121.064903, 115.0], [123.044098, 227.0], [125.023499, 168.0], [125.059898, 133.0], [126.903801, 179.0], [129.018005, 119.0], [133.064697, 129.0], [135.080307, 125.0], [139.039001, 170.0], [139.075607, 150.0], [143.034897, 124.0], [147.044403, 107.0], [147.080795, 122.0], [149.060196, 118.0], [153.055099, 142.0], [161.059296, 109.0], [163.074493, 108.0], [165.054993, 133.0], [167.070099, 120.0], [189.128296, 113.0], [191.070297, 107.0], [217.121704, 106.0], [219.6763, 576.0], [235.094803, 134.0], [303.158508, 108.0], [595.249817, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 248.1055 Da; putative annotation: N/A; putative formula: C7H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352758", "EXTRACTSCAN": "31219", "SCANS": "31219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9741400000-0f8bdc7ebaef9d8c477b"}, "peaks": [[57.0336, 154.0], [59.012798, 310.0], [71.012703, 134.0], [72.991997, 375.0], [73.028603, 263.0], [75.007797, 134.0], [81.033302, 86.0], [83.049301, 121.0], [85.028503, 170.0], [87.0075, 237.0], [95.0494, 84.0], [97.028397, 210.0], [99.007896, 171.0], [99.044296, 136.0], [101.023399, 106.0], [107.049202, 124.0], [109.028297, 124.0], [111.007797, 79.0], [111.044197, 137.0], [113.023499, 115.0], [115.0392, 90.0], [123.044502, 166.0], [124.039703, 93.0], [125.023804, 118.0], [125.059799, 79.0], [139.039398, 88.0], [147.080597, 104.0], [149.059601, 113.0], [151.076096, 82.0], [161.060196, 109.0], [161.096603, 90.0], [163.0755, 125.0], [189.091797, 125.0], [191.070908, 134.0], [201.0914, 115.0], [217.086594, 117.0], [217.123596, 119.0], [220.625397, 316.0], [243.103607, 86.0], [243.139008, 103.0], [245.117798, 93.0], [247.097702, 81.0], [257.117798, 80.0], [287.128204, 86.0], [305.103302, 79.0], [305.141205, 87.0], [349.134094, 118.0], [363.146088, 96.0], [407.140106, 151.0], [425.144714, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 568.3634 Da; putative annotation: N/A; putative formula: C33H52N4S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "729.409000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:9468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352759", "EXTRACTSCAN": "31220", "SCANS": "31220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200000000-1f355776dcfbd570190d"}, "peaks": [[59.012901, 139.0], [63.019199, 11.0], [65.269997, 12.0], [71.012901, 88.0], [73.028603, 39.0], [75.686699, 13.0], [77.682098, 12.0], [85.028603, 76.0], [87.007896, 49.0], [87.044197, 999.0], [89.023598, 45.0], [89.686302, 13.0], [95.0131, 20.0], [95.051598, 13.0], [95.554298, 13.0], [97.028702, 20.0], [99.007896, 18.0], [101.023598, 117.0], [103.039497, 17.0], [105.9562, 12.0], [106.406197, 13.0], [109.029099, 18.0], [111.334099, 12.0], [113.023598, 61.0], [124.016403, 12.0], [125.023499, 15.0], [127.039597, 30.0], [137.739105, 11.0], [143.034698, 33.0], [161.044296, 63.0], [163.060501, 18.0], [214.046799, 14.0], [218.632294, 20.0], [271.526093, 12.0], [279.233307, 48.0], [280.236786, 29.0], [303.506409, 19.0], [423.942596, 15.0], [459.676086, 13.0], [467.30069, 118.0], [595.348511, 70.0], [683.401917, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 678.5595 Da; putative annotation: N/A; putative formula: C32H77N10O-1P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.616000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:731_SPC-WM_n:scan:6829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352760", "EXTRACTSCAN": "31221", "SCANS": "31221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hga-4910001200-b16c7a5e51a3b10cd991"}, "peaks": [[78.958199, 190.0], [85.028702, 75.0], [87.008003, 55.0], [88.6278, 44.0], [89.023598, 999.0], [90.026802, 76.0], [95.0131, 44.0], [101.023598, 900.0], [102.026604, 72.0], [103.6036, 34.0], [106.3787, 34.0], [113.023697, 449.0], [114.027199, 48.0], [119.034203, 279.0], [131.034302, 43.0], [143.034103, 100.0], [161.044601, 86.0], [168.042694, 635.0], [179.055206, 40.0], [212.287003, 314.0], [227.054901, 34.0], [229.114197, 34.0], [305.048096, 76.0], [309.281097, 50.0], [316.455688, 52.0], [365.344513, 40.0], [431.280914, 38.0], [494.11731, 38.0], [632.602783, 82.0], [648.617981, 69.0], [649.629578, 216.0], [797.652588, 700.0], [853.794312, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 396.34 Da; putative annotation: N/A; putative formula: C21H44N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098435_n:scan:2677", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352761", "EXTRACTSCAN": "31222", "SCANS": "31222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-5910000000-f44a10714587b08946b5"}, "peaks": [[53.318901, 39.0], [56.509499, 47.0], [58.273602, 45.0], [59.012299, 112.0], [62.728199, 49.0], [66.6903, 41.0], [67.258499, 44.0], [71.0121, 93.0], [72.991501, 391.0], [75.007004, 132.0], [78.364403, 53.0], [78.933701, 59.0], [85.027901, 204.0], [87.006798, 61.0], [95.012199, 70.0], [99.007401, 98.0], [100.047096, 60.0], [105.017799, 999.0], [112.851303, 58.0], [112.9842, 490.0], [113.022903, 334.0], [115.002296, 63.0], [117.0187, 46.0], [122.387604, 70.0], [129.018402, 53.0], [149.059402, 280.0], [161.008408, 71.0], [203.227203, 58.0], [248.959595, 80.0], [262.975098, 53.0], [277.21759, 151.0], [293.213287, 54.0], [311.222412, 135.0], [324.053009, 57.0], [413.344391, 69.0], [471.920013, 54.0], [498.415314, 59.0], [589.375671, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 564.9752 Da; putative annotation: N/A; putative formula: C30H15NOS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDIA1_HILICneg:scan:4686", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352762", "EXTRACTSCAN": "31223", "SCANS": "31223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9724421000-88aaeaa545c13fa16578"}, "peaks": [[71.012497, 616.0], [72.991699, 323.0], [75.007301, 446.0], [85.028099, 848.0], [87.007401, 270.0], [89.022903, 160.0], [92.994301, 160.0], [95.012497, 196.0], [99.007599, 240.0], [108.989403, 172.0], [113.023102, 999.0], [121.998199, 163.0], [122.059502, 125.0], [141.015396, 106.0], [151.038605, 108.0], [154.994202, 167.0], [165.005096, 288.0], [175.023697, 168.0], [178.991806, 105.0], [183.015793, 150.0], [192.989594, 110.0], [216.988693, 113.0], [219.0634, 132.0], [254.906296, 299.0], [266.985809, 132.0], [274.88089, 165.0], [294.8992, 126.0], [302.982391, 107.0], [314.873413, 291.0], [321.206787, 137.0], [326.983612, 118.0], [336.855011, 152.0], [349.054688, 149.0], [349.201813, 227.0], [392.850311, 295.0], [412.824585, 149.0], [414.831787, 328.0], [415.83371, 112.0], [434.806305, 483.0], [435.806213, 114.0], [436.805115, 137.0], [452.818115, 137.0], [474.8013, 137.0], [512.783691, 297.0], [534.765686, 203.0], [539.247986, 148.0], [541.267517, 221.0], [572.752014, 175.0], [613.358215, 440.0], [614.361877, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MELIBIOSE (delta mass: 62.9877 Da; putative annotation: N/A; putative formula: H2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_61_11:scan:8693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352763", "EXTRACTSCAN": "31224", "SCANS": "31224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-6910000000-4aaef76b5db1723bb3dc"}, "peaks": [[50.040298, 79.0], [55.695499, 76.0], [59.012501, 149.0], [61.987099, 119.0], [62.090099, 91.0], [64.339699, 98.0], [67.193001, 758.0], [67.565002, 88.0], [68.575798, 101.0], [70.384804, 85.0], [86.145401, 86.0], [88.9076, 82.0], [89.023201, 561.0], [100.039299, 161.0], [104.088997, 93.0], [119.033997, 208.0], [124.657898, 88.0], [128.0345, 999.0], [142.050003, 91.0], [154.275497, 91.0], [156.674606, 94.0], [162.838501, 112.0], [170.046097, 126.0], [179.055603, 624.0], [183.724899, 124.0], [188.055695, 138.0], [198.583298, 88.0], [199.047302, 98.0], [216.124405, 90.0], [221.066605, 160.0], [258.435699, 103.0], [279.22641, 93.0], [321.553589, 114.0], [354.06781, 102.0], [387.912201, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Indoleacetonitrile (delta mass: 137.0833 Da; putative annotation: N/A; putative formula: C8H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "292.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230809_NEG_B1:scan:765", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352764", "EXTRACTSCAN": "31225", "SCANS": "31225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1390000000-d5991cae77967f0459b5"}, "peaks": [[59.014301, 64.0], [80.965797, 75.0], [86.025803, 50.0], [94.030098, 54.0], [96.045898, 89.0], [97.741402, 45.0], [98.026001, 51.0], [108.046501, 60.0], [110.025497, 75.0], [110.061798, 48.0], [111.0467, 42.0], [112.0411, 83.0], [122.062302, 58.0], [124.041199, 60.0], [136.077301, 55.0], [138.056702, 122.0], [143.087997, 50.0], [148.077606, 59.0], [150.056595, 52.0], [160.077698, 79.0], [161.0616, 61.0], [161.098007, 85.0], [162.057495, 55.0], [162.093704, 69.0], [174.893906, 44.0], [176.0728, 81.0], [176.109695, 89.0], [177.092407, 47.0], [186.093903, 111.0], [202.090103, 47.0], [204.067703, 70.0], [204.082001, 64.0], [204.103607, 449.0], [204.141693, 66.0], [205.102203, 42.0], [206.083206, 53.0], [230.084793, 125.0], [230.119797, 106.0], [248.060898, 99.0], [248.096405, 437.0], [248.133194, 146.0], [249.125793, 65.0], [273.815613, 48.0], [274.117004, 56.0], [292.050812, 76.0], [292.087585, 999.0], [292.125488, 786.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 119.9482 Da; putative annotation: N/A; putative formula: C6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096937_n:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352765", "EXTRACTSCAN": "31226", "SCANS": "31226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9411000000-58c89d59b282af18e097"}, "peaks": [[59.012299, 153.0], [59.015099, 51.0], [71.012299, 124.0], [82.839104, 58.0], [82.9617, 53.0], [83.5952, 55.0], [89.023102, 166.0], [92.926697, 273.0], [94.923698, 147.0], [96.958801, 999.0], [101.022903, 119.0], [113.023003, 155.0], [114.072701, 55.0], [118.940498, 57.0], [119.032997, 72.0], [161.044403, 65.0], [167.020096, 158.0], [179.054993, 161.0], [190.962494, 141.0], [221.066605, 106.0], [222.848495, 61.0], [238.899399, 73.0], [253.016907, 64.0], [318.644012, 61.0], [383.120392, 172.0], [585.402527, 70.0], [645.618896, 69.0], [727.932312, 81.0], [775.980713, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 703.1725 Da; putative annotation: N/A; putative formula: C36H33NO12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "882.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:540_SPC-WM_n:scan:6956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352766", "EXTRACTSCAN": "31227", "SCANS": "31227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6901000000-690735f8c339f205988b"}, "peaks": [[81.041603, 41.0], [82.064003, 40.0], [85.028198, 89.0], [86.104897, 41.0], [87.008003, 41.0], [89.023598, 999.0], [89.0298, 28.0], [95.0131, 65.0], [101.023598, 903.0], [113.023598, 451.0], [116.860298, 41.0], [119.033997, 205.0], [131.034195, 60.0], [143.034698, 74.0], [161.045105, 122.0], [305.039795, 153.0], [393.373688, 70.0], [418.40271, 61.0], [498.566589, 45.0], [596.496521, 46.0], [674.640686, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 705.7244 Da; putative annotation: N/A; putative formula: C49H91N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "884.781000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:851_SFG-WM_n:scan:6960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352767", "EXTRACTSCAN": "31228", "SCANS": "31228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-6910000000-1e1d611830c0029def3a"}, "peaks": [[80.058098, 44.0], [82.527397, 48.0], [83.0131, 55.0], [85.028297, 71.0], [87.008102, 52.0], [89.017097, 46.0], [89.023499, 999.0], [90.026604, 108.0], [95.012604, 47.0], [97.771797, 49.0], [101.023399, 892.0], [102.026497, 108.0], [103.027901, 57.0], [113.023499, 394.0], [114.026299, 94.0], [119.033699, 242.0], [131.033997, 64.0], [140.413498, 54.0], [143.033997, 72.0], [161.044006, 97.0], [212.381393, 248.0], [212.406998, 136.0], [305.027008, 71.0], [419.410187, 64.0], [420.413086, 61.0], [436.485901, 51.0], [495.341705, 51.0], [574.606384, 47.0], [615.122925, 54.0], [676.64502, 107.0], [691.309875, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Isopropyl 5-hydroxy-2-methyl-1H-indole-3-carboxylate (delta mass: 62.0 Da; putative annotation: N/A; putative formula: CH2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "294.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-1_neg:scan:2404", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352768", "EXTRACTSCAN": "31229", "SCANS": "31229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-b06c078ae97d6a50a802"}, "peaks": [[171.508194, 50.0], [207.052399, 221.0], [208.059097, 999.0], [232.0952, 176.0], [250.069901, 243.0], [276.053802, 64.0], [294.105804, 198.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 296.2504 Da; putative annotation: N/A; putative formula: C22H32)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:3822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352769", "EXTRACTSCAN": "31230", "SCANS": "31230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9322100000-030a8d4c3d1188994798"}, "peaks": [[55.0182, 25.0], [57.033901, 24.0], [58.005402, 22.0], [59.013199, 265.0], [69.034103, 25.0], [71.013298, 667.0], [71.049698, 170.0], [73.028999, 999.0], [74.032402, 21.0], [78.958603, 118.0], [79.054901, 20.0], [83.049896, 31.0], [85.029297, 54.0], [87.0084, 17.0], [92.0411, 40.0], [97.029503, 17.0], [101.021797, 314.0], [107.0448, 57.0], [109.0205, 19.0], [109.057503, 287.0], [111.036797, 37.0], [121.050201, 21.0], [123.065598, 19.0], [125.009399, 21.0], [137.046402, 42.0], [139.0625, 30.0], [139.997696, 31.0], [145.052307, 23.0], [149.047607, 19.0], [163.063705, 53.0], [196.029602, 40.0], [259.134796, 20.0], [273.22229, 24.0], [279.232788, 105.0], [280.235291, 43.0], [281.248596, 255.0], [289.217194, 42.0], [291.232697, 128.0], [292.237, 17.0], [307.227203, 49.0], [309.244812, 19.0], [319.264496, 85.0], [349.238708, 26.0], [361.274902, 79.0], [385.275391, 27.0], [399.290009, 351.0], [400.2948, 71.0], [423.289612, 18.0], [459.31189, 39.0], [477.321289, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-DEOXY-L-GALACTOSE (delta mass: 204.0427 Da; putative annotation: N/A; putative formula: C6H5N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352770", "EXTRACTSCAN": "31231", "SCANS": "31231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9624000000-05b08e9bfaf0a0cb0b5f"}, "peaks": [[57.0336, 155.0], [59.012798, 268.0], [71.012703, 232.0], [72.991997, 243.0], [73.028503, 156.0], [75.007698, 184.0], [81.033501, 193.0], [83.012901, 92.0], [83.049202, 116.0], [84.696098, 83.0], [85.028603, 296.0], [86.024101, 77.0], [87.007797, 246.0], [89.023399, 144.0], [93.033302, 78.0], [97.028099, 134.0], [99.0075, 95.0], [99.044098, 167.0], [101.023201, 175.0], [107.049301, 74.0], [109.028503, 74.0], [112.984596, 86.0], [113.023201, 203.0], [115.038803, 108.0], [123.044502, 105.0], [124.0392, 95.0], [125.060204, 84.0], [135.044205, 92.0], [137.060196, 78.0], [141.054199, 87.0], [161.059906, 105.0], [163.060303, 87.0], [175.074997, 94.0], [177.055603, 70.0], [177.0746, 79.0], [177.0914, 91.0], [179.084198, 74.0], [189.039505, 103.0], [199.112198, 104.0], [205.085693, 85.0], [215.1073, 72.0], [217.123093, 191.0], [221.472107, 195.0], [261.11731, 96.0], [279.092896, 79.0], [305.107605, 172.0], [313.127289, 93.0], [323.116394, 260.0], [349.109406, 106.0], [367.102112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 315.1015 Da; putative annotation: N/A; putative formula: C12H13N9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_2:scan:2073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352771", "EXTRACTSCAN": "31232", "SCANS": "31232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-1321090000-d2e3156b23b69d740c11"}, "peaks": [[59.014099, 81.0], [89.026299, 266.0], [101.0252, 71.0], [113.026703, 131.0], [119.035301, 154.0], [179.054092, 212.0], [221.064407, 314.0], [251.085098, 112.0], [341.101715, 130.0], [383.114014, 69.0], [434.141907, 147.0], [515.163513, 999.0], [545.144104, 82.0], [545.168701, 164.0], [545.191589, 164.0], [596.185913, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 14.051 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P23_NEG:scan:1427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352772", "EXTRACTSCAN": "31233", "SCANS": "31233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9600000000-9aeafc4c0a978b3dc231"}, "peaks": [[55.232101, 90.0], [57.033199, 130.0], [58.9575, 128.0], [59.012402, 417.0], [60.5163, 110.0], [67.5438, 101.0], [69.033203, 135.0], [69.858498, 239.0], [69.862503, 227.0], [70.209999, 94.0], [71.012398, 457.0], [72.991699, 146.0], [73.027901, 121.0], [75.007401, 229.0], [76.628799, 98.0], [77.584503, 111.0], [80.963799, 312.0], [83.048798, 148.0], [85.028198, 767.0], [87.0075, 509.0], [87.0438, 346.0], [87.446701, 108.0], [87.923798, 253.0], [89.023003, 637.0], [93.033302, 142.0], [96.781197, 149.0], [97.064598, 110.0], [101.059196, 125.0], [102.947197, 690.0], [111.007004, 664.0], [112.950798, 114.0], [115.038803, 121.0], [119.049004, 137.0], [123.944702, 133.0], [147.042801, 144.0], [147.065201, 139.0], [148.075195, 151.0], [159.028198, 129.0], [160.549896, 98.0], [191.037003, 149.0], [191.054703, 783.0], [191.092407, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-ClPFPECA-0-2 (delta mass: 165.9836 Da; putative annotation: N/A; putative formula: C6H2N2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "792.896000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087690:DOM_Interlab-LC-MS_Lab20_A5M_Neg_MS2_rep2:scan:3441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352773", "EXTRACTSCAN": "31234", "SCANS": "31234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gl9-0496061100-61e73dec04df3fd95054"}, "peaks": [[164.985107, 138.0], [173.410294, 347.0], [173.419998, 255.0], [184.983704, 211.0], [200.954102, 813.0], [225.007004, 791.0], [248.960297, 164.0], [316.94751, 161.0], [366.939209, 999.0], [384.933502, 129.0], [532.9245, 752.0], [537.272583, 515.0], [698.908508, 267.0], [792.499573, 140.0], [792.932983, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 151.0245 Da; putative annotation: N/A; putative formula: C3HN7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_VaginalFluid:scan:1642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352774", "EXTRACTSCAN": "31235", "SCANS": "31235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000l-9550000000-deda51420adb6b107169"}, "peaks": [[56.499298, 13.0], [61.784801, 14.0], [71.937798, 14.0], [72.963203, 13.0], [83.013802, 54.0], [89.0243, 999.0], [89.028702, 11.0], [128.035095, 400.0], [138.222107, 16.0], [140.035294, 58.0], [142.050903, 268.0], [202.072495, 58.0], [209.055099, 44.0], [240.048798, 552.0], [292.104004, 59.0], [432.037109, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 188.157 Da; putative annotation: N/A; putative formula: C14H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_046:scan:3656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352775", "EXTRACTSCAN": "31236", "SCANS": "31236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9521000000-d8ff0d79f47b49408d1c"}, "peaks": [[57.033401, 641.0], [59.012699, 999.0], [71.012901, 172.0], [71.049301, 256.0], [71.210999, 120.0], [72.992104, 189.0], [73.028198, 367.0], [75.008003, 131.0], [83.049103, 168.0], [85.028099, 295.0], [87.008102, 324.0], [95.048698, 151.0], [97.028099, 164.0], [97.065102, 220.0], [97.467499, 130.0], [99.043297, 210.0], [109.064903, 186.0], [111.043602, 214.0], [113.022903, 155.0], [121.065498, 212.0], [123.080399, 125.0], [125.058998, 183.0], [125.096397, 159.0], [135.0811, 188.0], [139.074905, 198.0], [147.079407, 160.0], [149.094498, 147.0], [151.113602, 130.0], [165.089905, 221.0], [175.110306, 127.0], [177.126404, 184.0], [201.128296, 142.0], [205.160599, 161.0], [215.139694, 156.0], [233.190598, 296.0], [259.165985, 234.0], [277.175598, 244.0], [281.127899, 163.0], [303.196014, 188.0], [321.188507, 270.0], [365.181885, 447.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LYXOSE (delta mass: 78.0464 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E34_NEG:scan:1692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352776", "EXTRACTSCAN": "31237", "SCANS": "31237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0as0-4920000000-b3661102c084945adbec"}, "peaks": [[55.0177, 58.0], [57.033298, 75.0], [59.0126, 999.0], [69.033203, 69.0], [71.012398, 60.0], [71.048698, 64.0], [73.028198, 69.0], [79.9561, 49.0], [83.049004, 153.0], [85.028297, 44.0], [87.043701, 68.0], [95.012703, 46.0], [95.049004, 74.0], [97.028397, 69.0], [97.064499, 53.0], [98.954597, 65.0], [100.093201, 43.0], [109.028397, 71.0], [109.0644, 102.0], [111.043297, 49.0], [111.0802, 76.0], [113.022797, 51.0], [114.054802, 104.0], [121.027397, 51.0], [121.064796, 103.0], [122.036499, 57.0], [123.080002, 88.0], [125.059402, 66.0], [135.0802, 139.0], [136.051804, 59.0], [137.059906, 74.0], [139.038406, 93.0], [139.075394, 236.0], [139.111404, 204.0], [147.080002, 95.0], [152.0466, 102.0], [153.053802, 64.0], [153.090698, 58.0], [164.047501, 44.0], [165.090897, 909.0], [167.070007, 150.0], [179.033798, 66.0], [179.1082, 43.0], [183.064301, 47.0], [183.100098, 427.0], [183.113495, 112.0], [209.080994, 145.0], [227.057693, 91.0], [227.0905, 875.0], [227.127502, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 54.0466 Da; putative annotation: N/A; putative formula: C4H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:2081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352777", "EXTRACTSCAN": "31238", "SCANS": "31238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-4940000000-745ffbe5980b424e31d4"}, "peaks": [[57.033298, 90.0], [59.0126, 392.0], [67.017601, 87.0], [69.033401, 256.0], [70.740799, 50.0], [71.012604, 70.0], [71.048897, 81.0], [73.028198, 96.0], [79.017502, 72.0], [79.9561, 57.0], [81.033203, 61.0], [83.049004, 106.0], [85.028198, 102.0], [91.039001, 49.0], [93.033302, 59.0], [95.049202, 102.0], [97.028198, 143.0], [97.064598, 181.0], [99.043999, 118.0], [105.069504, 56.0], [107.049004, 82.0], [109.064598, 928.0], [111.0075, 327.0], [111.0439, 94.0], [111.080399, 220.0], [121.064598, 42.0], [123.0438, 90.0], [123.0802, 410.0], [125.059196, 76.0], [129.054596, 53.0], [137.059799, 87.0], [139.075195, 87.0], [141.017807, 133.0], [141.090897, 227.0], [153.054398, 501.0], [155.070297, 72.0], [167.070404, 320.0], [167.107498, 69.0], [185.008499, 65.0], [185.081207, 443.0], [185.117599, 107.0], [197.044296, 57.0], [199.060806, 46.0], [201.076202, 39.0], [211.061096, 111.0], [211.097794, 86.0], [229.026398, 200.0], [229.048492, 62.0], [229.071701, 999.0], [229.1073, 603.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLITOL (delta mass: 190.1214 Da; putative annotation: N/A; putative formula: C10H14N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4512", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352778", "EXTRACTSCAN": "31239", "SCANS": "31239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9331000000-dd9785646b9b8993d1dc"}, "peaks": [[52.190899, 14.0], [57.3503, 16.0], [59.009399, 28.0], [59.012798, 857.0], [71.013, 70.0], [72.991997, 17.0], [74.023499, 15.0], [75.008102, 16.0], [83.730904, 16.0], [87.674004, 18.0], [89.016998, 26.0], [89.018303, 16.0], [89.023499, 999.0], [89.0299, 41.0], [90.731201, 15.0], [96.008102, 23.0], [101.023804, 53.0], [110.023697, 28.0], [113.023598, 36.0], [114.055, 229.0], [115.003098, 39.0], [115.0868, 103.0], [119.034599, 28.0], [128.034698, 66.0], [133.050095, 57.0], [161.045197, 42.0], [171.0784, 18.0], [179.890793, 19.0], [187.109894, 24.0], [207.923401, 22.0], [212.056595, 43.0], [221.704697, 21.0], [225.051804, 15.0], [226.119797, 155.0], [233.315308, 17.0], [235.082397, 216.0], [253.093201, 188.0], [295.104797, 33.0], [297.193115, 133.0], [313.191193, 17.0], [341.096588, 49.0], [341.137299, 51.0], [341.184204, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 164.085 Da; putative annotation: N/A; putative formula: C10H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:F7_Hand_swab_pre_Cucumber:scan:899", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352779", "EXTRACTSCAN": "31240", "SCANS": "31240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-070l-9530000000-119f14f33b8fdb72da54"}, "peaks": [[53.324699, 61.0], [54.614899, 62.0], [57.033798, 58.0], [59.013302, 734.0], [64.363602, 62.0], [68.994904, 327.0], [71.0131, 953.0], [80.807198, 60.0], [89.0242, 999.0], [89.620697, 67.0], [97.029404, 135.0], [99.008301, 96.0], [99.0448, 74.0], [101.0243, 278.0], [109.029404, 81.0], [109.331299, 78.0], [112.985802, 541.0], [113.024597, 119.0], [125.0242, 602.0], [131.035095, 87.0], [133.172302, 72.0], [143.035095, 113.0], [145.425598, 69.0], [151.040802, 73.0], [165.093002, 160.0], [181.085999, 107.0], [224.463196, 75.0], [233.066605, 465.0], [293.090088, 998.0], [343.079803, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 108.0376 Da; putative annotation: N/A; putative formula: C10H4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_8:scan:3290", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352780", "EXTRACTSCAN": "31241", "SCANS": "31241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-010s-9610000000-c78320f45931d54ad644"}, "peaks": [[55.017799, 128.0], [59.012798, 342.0], [71.012604, 96.0], [72.991898, 230.0], [73.028503, 999.0], [75.007599, 204.0], [78.957901, 250.0], [79.956299, 346.0], [80.964104, 651.0], [81.033302, 134.0], [82.959999, 90.0], [85.028503, 161.0], [87.007698, 122.0], [87.044403, 104.0], [93.033096, 100.0], [95.049202, 96.0], [97.028297, 210.0], [97.0644, 111.0], [99.007896, 297.0], [99.043701, 168.0], [101.023399, 163.0], [107.049004, 139.0], [111.007599, 227.0], [111.044098, 160.0], [113.023201, 216.0], [113.0597, 120.0], [116.927498, 261.0], [121.064697, 157.0], [123.043999, 136.0], [125.023102, 174.0], [135.0439, 125.0], [139.0392, 178.0], [139.075394, 126.0], [147.080399, 139.0], [149.061096, 131.0], [151.074997, 139.0], [153.054596, 141.0], [161.059494, 129.0], [165.054794, 139.0], [165.091293, 91.0], [167.070908, 93.0], [177.054993, 94.0], [205.086395, 144.0], [218.5513, 296.0], [218.578995, 349.0], [271.135193, 95.0], [297.11261, 98.0], [303.153412, 126.0], [487.163513, 95.0], [595.232178, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 117.0171 Da; putative annotation: N/A; putative formula: C2H3N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:1143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352781", "EXTRACTSCAN": "31242", "SCANS": "31242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-1950000000-b2df60fe8d3034af1faf"}, "peaks": [[65.014099, 19.0], [92.0252, 183.0], [92.783501, 11.0], [108.020302, 58.0], [116.928001, 25.0], [122.022301, 11.0], [126.030701, 166.0], [134.022995, 59.0], [135.031006, 999.0], [135.041199, 13.0], [135.048203, 16.0], [135.062698, 13.0], [147.030701, 20.0], [201.041595, 16.0], [216.483505, 21.0], [216.507904, 26.0], [255.672195, 12.0], [281.088806, 752.0], [281.248413, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 495.4685 Da; putative annotation: N/A; putative formula: C30H62N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.504000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:6208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352782", "EXTRACTSCAN": "31243", "SCANS": "31243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9400000000-1c03ef6e3f4436a7453e"}, "peaks": [[50.688499, 43.0], [56.688599, 40.0], [57.0336, 50.0], [58.028999, 46.0], [59.012798, 335.0], [61.987301, 84.0], [62.450901, 43.0], [65.824501, 47.0], [67.718697, 61.0], [70.689102, 43.0], [71.012802, 731.0], [72.992104, 117.0], [73.614502, 46.0], [73.778297, 45.0], [75.007698, 224.0], [80.487801, 40.0], [80.634499, 41.0], [84.369698, 47.0], [85.028503, 492.0], [87.007599, 290.0], [89.023399, 188.0], [90.807899, 46.0], [91.935699, 51.0], [92.926903, 46.0], [95.012604, 40.0], [99.007698, 86.0], [101.023201, 44.0], [102.955902, 54.0], [112.984703, 158.0], [113.023499, 999.0], [115.002998, 47.0], [130.378799, 52.0], [175.024094, 65.0], [193.035095, 66.0], [209.901001, 114.0], [268.1073, 45.0], [303.502289, 58.0], [596.185425, 43.0], [688.502686, 366.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 177.0809 Da; putative annotation: N/A; putative formula: C9H12N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "436.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_C_Nov_m34:scan:193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352783", "EXTRACTSCAN": "31244", "SCANS": "31244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9821000000-f9617cf26b0c89e427c0"}, "peaks": [[70.024498, 20.0], [71.008202, 25.0], [74.019699, 114.0], [78.954803, 999.0], [79.953003, 161.0], [80.961601, 66.0], [85.026199, 319.0], [87.006104, 72.0], [88.037598, 60.0], [89.022003, 19.0], [96.959396, 193.0], [96.968697, 577.0], [98.060204, 33.0], [99.055603, 74.0], [110.9842, 174.0], [111.019402, 143.0], [115.003098, 19.0], [124.0065, 404.0], [125.034897, 22.0], [126.002602, 22.0], [127.050697, 24.0], [128.034393, 233.0], [129.0186, 365.0], [133.013397, 22.0], [134.046097, 25.0], [135.030594, 210.0], [141.065399, 19.0], [143.045502, 262.0], [145.060593, 21.0], [146.045303, 63.0], [151.025208, 62.0], [153.065796, 24.0], [160.0065, 56.0], [163.0065, 193.0], [164.071503, 19.0], [167.020996, 19.0], [170.044998, 21.0], [179.045303, 30.0], [180.066299, 33.0], [211.002502, 21.0], [241.011307, 64.0], [254.077896, 82.0], [259.023193, 29.0], [267.073212, 169.0], [272.089294, 117.0], [273.037415, 177.0], [306.076813, 325.0], [337.044006, 97.0], [435.064606, 19.0], [436.1026, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 36.0203 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_21:scan:759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352784", "EXTRACTSCAN": "31245", "SCANS": "31245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02dj-0900000000-d5f01a40f7a1f8f64ad1"}, "peaks": [[71.011497, 14.0], [72.990601, 17.0], [79.052696, 29.0], [91.053101, 12.0], [93.032303, 16.0], [105.069702, 37.0], [107.048698, 58.0], [108.019501, 11.0], [109.028099, 68.0], [115.053101, 14.0], [118.040199, 24.0], [121.027702, 16.0], [121.0644, 34.0], [123.0438, 38.0], [123.0793, 11.0], [124.015297, 89.0], [125.022003, 21.0], [125.059402, 34.0], [126.977699, 12.0], [130.990494, 17.0], [131.048203, 17.0], [133.064606, 106.0], [134.0354, 21.0], [135.0439, 60.0], [136.014694, 11.0], [137.023193, 68.0], [137.058701, 24.0], [138.028503, 11.0], [139.074707, 22.0], [149.059601, 504.0], [150.913803, 24.0], [151.039001, 117.0], [152.009995, 44.0], [159.031296, 11.0], [159.044006, 186.0], [161.010803, 12.0], [161.023407, 196.0], [162.031204, 321.0], [165.054703, 93.0], [166.026001, 49.0], [166.0625, 79.0], [167.033798, 29.0], [167.070297, 597.0], [177.054703, 999.0], [178.057907, 14.0], [180.039001, 11.0], [193.049896, 24.0], [194.052597, 39.0], [195.029297, 26.0], [195.065598, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 561.5121 Da; putative annotation: N/A; putative formula: C36H67NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "754.547000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:6568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352785", "EXTRACTSCAN": "31246", "SCANS": "31246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-8470010900-e0a7826d84de3eb2a535"}, "peaks": [[58.999901, 11.0], [59.013901, 108.0], [71.013901, 241.0], [72.992996, 48.0], [75.008698, 69.0], [78.958702, 14.0], [83.838997, 50.0], [85.029602, 224.0], [87.008797, 109.0], [89.024399, 58.0], [95.014, 15.0], [99.008797, 44.0], [103.003403, 14.0], [113.024498, 333.0], [115.004303, 12.0], [117.019302, 31.0], [131.034607, 14.0], [154.027695, 28.0], [175.024796, 37.0], [193.035507, 24.0], [210.053604, 15.0], [223.206406, 37.0], [224.382706, 12.0], [251.202393, 10.0], [265.254791, 13.0], [279.233307, 199.0], [281.248688, 591.0], [281.278015, 13.0], [294.242096, 17.0], [308.295502, 14.0], [326.307312, 15.0], [381.876587, 11.0], [560.504883, 44.0], [578.515503, 97.0], [626.507874, 11.0], [736.543213, 35.0], [754.547485, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Thr (delta mass: 57.016 Da; putative annotation: N/A; putative formula: C2H4NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0057_MX746106_negBA_74-074:scan:1022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352786", "EXTRACTSCAN": "31247", "SCANS": "31247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0150-5970000000-8b5bf8fc950fdbf52cfe"}, "peaks": [[58.027901, 115.0], [74.023903, 155.0], [83.022102, 27.0], [87.052597, 463.0], [113.035004, 96.0], [143.039902, 234.0], [144.074097, 253.0], [144.087799, 36.0], [188.056305, 536.0], [218.074097, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 378.0962 Da; putative annotation: N/A; putative formula: C19H22O4S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352787", "EXTRACTSCAN": "31248", "SCANS": "31248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-4900000000-2ee454c0a20b92064b97"}, "peaks": [[85.025703, 96.0], [85.026398, 337.0], [85.0271, 664.0], [85.027901, 999.0], [85.028603, 951.0], [85.029404, 600.0], [85.030098, 277.0], [85.030899, 73.0], [111.0056, 83.0], [111.006699, 145.0], [111.007797, 177.0], [111.009003, 128.0], [111.010101, 69.0], [129.013794, 71.0], [129.015198, 250.0], [129.016602, 461.0], [129.018005, 641.0], [129.019302, 536.0], [129.020706, 319.0], [129.022095, 120.0], [147.025208, 96.0], [147.026794, 181.0], [147.028503, 258.0], [147.030197, 227.0], [147.031906, 137.0], [147.0336, 54.0], [153.053406, 89.0], [153.055206, 111.0], [153.057007, 60.0], [173.005905, 95.0], [173.008102, 130.0], [173.0103, 100.0], [191.015106, 94.0], [191.017593, 157.0], [191.020096, 165.0], [191.022598, 105.0], [197.036102, 59.0], [197.038803, 214.0], [197.041397, 428.0], [197.044006, 648.0], [197.0466, 623.0], [197.049194, 394.0], [197.051895, 181.0], [265.065796, 89.0], [265.069885, 145.0], [265.074005, 153.0], [265.078094, 103.0], [327.067108, 72.0], [327.072693, 84.0], [327.078308, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1352.2696 Da; putative annotation: N/A; putative formula: C60H56N16O10S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1531.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:7103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352788", "EXTRACTSCAN": "31249", "SCANS": "31249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-5902000000-547181a29fddabeebccb"}, "peaks": [[85.028603, 109.0], [89.023598, 994.0], [90.342697, 119.0], [101.0233, 999.0], [113.023399, 402.0], [119.034203, 168.0], [143.034302, 180.0], [161.043503, 164.0], [172.611694, 133.0], [224.755295, 112.0], [232.057693, 119.0], [305.016113, 166.0], [305.058685, 427.0], [481.747009, 130.0], [635.013672, 181.0], [713.331787, 194.0], [1102.640137, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglucosamine (delta mass: 407.1475 Da; putative annotation: N/A; putative formula: C14H25N5O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F9:scan:887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352789", "EXTRACTSCAN": "31250", "SCANS": "31250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7k-4910120000-1b0053b2eb272db3106b"}, "peaks": [[59.013302, 403.0], [70.799004, 51.0], [71.013397, 251.0], [82.587997, 61.0], [83.013397, 71.0], [89.0242, 202.0], [98.394997, 57.0], [101.024498, 320.0], [113.025002, 131.0], [115.039703, 57.0], [119.0355, 148.0], [138.0327, 196.0], [153.056, 292.0], [159.662292, 59.0], [182.022507, 255.0], [197.0457, 999.0], [202.065796, 63.0], [203.072205, 61.0], [267.088409, 87.0], [286.159088, 62.0], [373.1297, 118.0], [396.383911, 70.0], [404.148285, 95.0], [419.172913, 188.0], [535.264587, 72.0], [581.225281, 430.0], [592.029785, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benz[a]anthracen-1-ol, 8-methoxy-3-methyl- (delta mass: 200.0401 Da; putative annotation: N/A; putative formula: C3H4N8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G7_GG7_01_8442:scan:427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352790", "EXTRACTSCAN": "31251", "SCANS": "31251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0090000000-00ef363e5e793baaa411"}, "peaks": [[199.0401, 59.0], [200.042496, 121.0], [201.049393, 57.0], [201.345001, 14.0], [211.057495, 34.0], [215.069199, 18.0], [228.0401, 258.0], [242.057404, 26.0], [243.065002, 999.0], [274.990814, 20.0], [282.950806, 26.0], [301.9953, 44.0], [322.996613, 35.0], [342.999695, 75.0], [361.009308, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 80.0786 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_016:scan:3621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352791", "EXTRACTSCAN": "31252", "SCANS": "31252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9400000000-112628e460269d6af045"}, "peaks": [[57.034302, 505.0], [59.013401, 999.0], [71.013702, 211.0], [71.049599, 270.0], [72.992996, 333.0], [73.029198, 437.0], [79.0793, 117.0], [80.917099, 185.0], [83.050102, 213.0], [85.029602, 218.0], [85.066498, 160.0], [87.0084, 310.0], [87.044601, 294.0], [97.0298, 123.0], [97.065102, 222.0], [99.008202, 135.0], [99.045097, 183.0], [109.065903, 150.0], [111.0812, 126.0], [113.024101, 259.0], [116.927696, 173.0], [123.0812, 217.0], [125.0606, 163.0], [126.904701, 161.0], [139.077103, 170.0], [149.095596, 153.0], [151.111801, 151.0], [153.093399, 203.0], [161.0979, 126.0], [163.113007, 169.0], [167.305099, 119.0], [205.124603, 155.0], [217.162994, 145.0], [271.213715, 127.0], [377.202301, 159.0], [421.208801, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 534.3201 Da; putative annotation: N/A; putative formula: C31H50O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.356000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352792", "EXTRACTSCAN": "31253", "SCANS": "31253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9400010000-424d02c4356292921423"}, "peaks": [[55.5103, 91.0], [56.3554, 92.0], [56.5284, 93.0], [57.0336, 189.0], [59.012798, 314.0], [69.033501, 202.0], [71.012901, 352.0], [71.049301, 126.0], [72.991997, 325.0], [73.028503, 241.0], [76.595596, 96.0], [83.049202, 217.0], [85.028503, 432.0], [87.007401, 427.0], [87.044098, 265.0], [97.028702, 194.0], [97.065102, 153.0], [97.503799, 106.0], [99.007698, 999.0], [99.044098, 414.0], [101.059097, 88.0], [111.044098, 123.0], [112.415298, 96.0], [112.984703, 292.0], [113.023399, 373.0], [121.027901, 78.0], [121.066597, 131.0], [123.007698, 130.0], [125.059502, 122.0], [141.0186, 676.0], [147.939301, 93.0], [149.095795, 95.0], [159.029099, 185.0], [163.039307, 201.0], [175.112305, 115.0], [221.850693, 113.0], [221.872192, 212.0], [267.157715, 94.0], [291.161285, 99.0], [303.272888, 110.0], [359.284485, 90.0], [505.319305, 152.0], [530.640076, 116.0], [549.306274, 333.0], [550.304871, 133.0], [551.325378, 183.0], [608.888123, 115.0], [691.325623, 168.0], [709.351196, 119.0], [711.364197, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3,5-Trichlorophenol (delta mass: 102.0835 Da; putative annotation: N/A; putative formula: C9H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:731_SFG-GM_n:scan:8453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352793", "EXTRACTSCAN": "31254", "SCANS": "31254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-0090000000-1e2e9e2210f51757fb03"}, "peaks": [[92.927002, 26.0], [114.8946, 14.0], [118.934097, 18.0], [176.905701, 90.0], [178.894501, 47.0], [194.916107, 64.0], [215.808701, 42.0], [218.952499, 58.0], [234.947601, 17.0], [236.963394, 63.0], [260.969086, 29.0], [261.000397, 601.0], [261.891693, 23.0], [276.995209, 146.0], [278.832397, 15.0], [279.010712, 999.0], [296.975708, 250.0], [297.151794, 219.0], [297.185913, 170.0], [297.242615, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 410.1598 Da; putative annotation: Rosarin; putative formula: C20H26O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352794", "EXTRACTSCAN": "31255", "SCANS": "31255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-7931000000-c0bbdb002aa77de444f5"}, "peaks": [[50.424801, 71.0], [57.0284, 79.0], [59.012901, 249.0], [71.012703, 141.0], [71.049103, 96.0], [72.992104, 223.0], [73.028503, 383.0], [75.007896, 173.0], [83.012299, 105.0], [85.028503, 142.0], [87.007698, 207.0], [87.044502, 104.0], [95.049301, 147.0], [97.028397, 197.0], [99.0075, 122.0], [101.023598, 144.0], [111.007301, 96.0], [111.044502, 150.0], [113.0233, 160.0], [113.059601, 90.0], [115.038803, 91.0], [116.927696, 149.0], [119.048798, 93.0], [121.065002, 86.0], [123.044502, 143.0], [125.023903, 89.0], [126.904198, 115.0], [135.044205, 88.0], [137.060303, 188.0], [139.039307, 185.0], [139.074799, 79.0], [143.0345, 100.0], [149.060196, 118.0], [160.841705, 212.0], [161.060394, 123.0], [162.838593, 122.0], [165.0914, 97.0], [167.071899, 87.0], [169.050903, 92.0], [181.049805, 110.0], [218.314606, 87.0], [218.339798, 999.0], [233.118607, 86.0], [256.891602, 87.0], [303.153687, 232.0], [332.854309, 103.0], [571.188721, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 43.9872 Da; putative annotation: N/A; putative formula: CO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "476.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_96_Top10_posneg:scan:676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352795", "EXTRACTSCAN": "31256", "SCANS": "31256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-7474900000-269a7361d5e3ceaef13b"}, "peaks": [[71.013298, 133.0], [71.013496, 197.0], [71.013802, 183.0], [71.014099, 113.0], [75.008003, 213.0], [75.008301, 368.0], [75.008598, 486.0], [75.008904, 385.0], [75.009201, 224.0], [85.028999, 153.0], [85.029297, 242.0], [85.029701, 252.0], [85.030098, 166.0], [87.008904, 105.0], [99.008698, 123.0], [99.009201, 111.0], [113.023102, 138.0], [113.023697, 287.0], [113.0242, 448.0], [113.024803, 454.0], [113.025398, 295.0], [113.025902, 144.0], [175.024902, 102.0], [227.068604, 282.0], [227.070206, 486.0], [227.071793, 630.0], [227.073502, 489.0], [227.075104, 288.0], [227.076706, 100.0], [285.131989, 105.0], [285.134308, 212.0], [285.136597, 322.0], [285.138885, 308.0], [285.141205, 196.0], [285.143402, 92.0], [300.15509, 156.0], [300.157593, 325.0], [300.160004, 505.0], [300.162506, 511.0], [300.165009, 335.0], [300.167389, 168.0], [414.191711, 127.0], [414.195709, 119.0], [476.179413, 188.0], [476.184387, 494.0], [476.189301, 825.0], [476.194214, 999.0], [476.199188, 734.0], [476.204102, 414.0], [476.209015, 131.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 490.2941 Da; putative annotation: N/A; putative formula: C29H46O2S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.340000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352796", "EXTRACTSCAN": "31257", "SCANS": "31257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4300209000-134c455939d61f97ee0b"}, "peaks": [[50.848099, 18.0], [57.9744, 66.0], [59.012402, 72.0], [68.374199, 72.0], [71.012497, 101.0], [73.028099, 45.0], [85.028198, 42.0], [89.023102, 60.0], [101.0233, 158.0], [113.023201, 86.0], [119.033798, 48.0], [159.7836, 21.0], [161.044403, 58.0], [179.055801, 23.0], [241.159393, 49.0], [362.040985, 20.0], [366.12439, 20.0], [409.381592, 22.0], [443.279907, 250.0], [461.396912, 20.0], [587.323914, 36.0], [605.334106, 999.0], [651.339722, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_100:scan:1791", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352797", "EXTRACTSCAN": "31258", "SCANS": "31258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pk9-6900000000-ad5120a9702441188b52"}, "peaks": [[53.527901, 124.0], [57.0336, 629.0], [59.012901, 746.0], [69.033798, 215.0], [71.012604, 190.0], [71.049004, 343.0], [72.991997, 340.0], [73.028503, 309.0], [81.033096, 170.0], [83.012398, 120.0], [83.049103, 215.0], [85.028603, 223.0], [87.0075, 276.0], [87.044098, 122.0], [95.0495, 248.0], [97.028099, 396.0], [97.041397, 117.0], [97.064697, 246.0], [99.043701, 181.0], [101.023804, 121.0], [107.049103, 180.0], [107.086197, 219.0], [109.064598, 344.0], [111.043999, 279.0], [111.080399, 179.0], [113.058098, 123.0], [115.038399, 139.0], [123.043701, 168.0], [123.079903, 771.0], [125.022797, 161.0], [125.059601, 393.0], [125.095802, 471.0], [127.038399, 212.0], [133.064896, 261.0], [137.059204, 222.0], [139.076096, 165.0], [141.090302, 167.0], [151.074799, 999.0], [153.054398, 287.0], [167.069504, 235.0], [169.085693, 694.0], [169.115799, 157.0], [177.057007, 144.0], [195.064896, 336.0], [213.073807, 250.0], [213.115204, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 472.3895 Da; putative annotation: N/A; putative formula: C27H48N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_CSHneg_Sa_11:scan:2586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352798", "EXTRACTSCAN": "31259", "SCANS": "31259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-8910010000-10970b85855630d685ec"}, "peaks": [[71.012199, 999.0], [84.087799, 141.0], [89.022697, 943.0], [101.022499, 694.0], [101.029701, 138.0], [113.013199, 166.0], [113.0224, 453.0], [119.033302, 241.0], [120.883797, 119.0], [131.033203, 158.0], [179.054703, 172.0], [195.274002, 152.0], [203.904999, 169.0], [208.438995, 140.0], [215.849701, 138.0], [382.703491, 152.0], [546.133972, 158.0], [573.760315, 151.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 342.256 Da; putative annotation: N/A; putative formula: C23H34O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_W:scan:1774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352799", "EXTRACTSCAN": "31260", "SCANS": "31260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08or-9807000000-cad027c3341ba27301b4"}, "peaks": [[59.013302, 823.0], [60.143101, 85.0], [71.013496, 764.0], [71.756599, 81.0], [73.029099, 121.0], [83.049797, 94.0], [85.028999, 205.0], [89.024498, 108.0], [101.0242, 439.0], [109.803398, 78.0], [113.024498, 990.0], [113.031097, 85.0], [113.060898, 209.0], [119.035301, 155.0], [127.076202, 100.0], [148.919098, 137.0], [283.243591, 177.0], [309.2229, 132.0], [323.238312, 386.0], [327.233795, 999.0], [341.250397, 161.0], [369.242706, 225.0], [374.987091, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 360.1581 Da; putative annotation: N/A; putative formula: C21H28OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:3006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352800", "EXTRACTSCAN": "31261", "SCANS": "31261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dr-8920000000-6bb67156204fd74dd5a0"}, "peaks": [[57.033501, 244.0], [59.012901, 431.0], [68.994598, 155.0], [69.033302, 149.0], [71.012802, 229.0], [72.991997, 220.0], [73.028397, 756.0], [75.007698, 129.0], [83.012802, 147.0], [83.049103, 136.0], [85.028603, 185.0], [87.007896, 334.0], [87.044197, 182.0], [95.049301, 207.0], [97.028397, 345.0], [99.007698, 175.0], [99.044197, 197.0], [101.023804, 223.0], [109.064903, 225.0], [111.007698, 130.0], [111.0439, 233.0], [112.9851, 134.0], [113.023903, 199.0], [113.060097, 149.0], [116.927498, 191.0], [121.064697, 188.0], [123.0439, 159.0], [125.023804, 187.0], [127.039101, 169.0], [129.019394, 122.0], [135.080002, 124.0], [137.059906, 317.0], [139.039001, 174.0], [139.075104, 219.0], [141.055801, 184.0], [147.044098, 129.0], [153.054596, 232.0], [163.074997, 155.0], [167.069794, 127.0], [175.075699, 190.0], [189.091797, 136.0], [191.069305, 126.0], [217.086807, 157.0], [219.127502, 999.0], [303.130188, 137.0], [303.167999, 149.0], [359.146606, 132.0], [445.188385, 216.0], [477.21701, 176.0], [523.1922, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 64.0594 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:8884", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352801", "EXTRACTSCAN": "31262", "SCANS": "31262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-5591000000-82ac87e3b420089ab3ff"}, "peaks": [[52.860699, 94.0], [59.013199, 116.0], [59.556099, 84.0], [71.013298, 134.0], [74.866302, 83.0], [78.170502, 79.0], [81.109001, 103.0], [83.8918, 101.0], [86.357101, 103.0], [96.333099, 103.0], [99.008499, 105.0], [107.712402, 100.0], [122.793297, 96.0], [146.013504, 106.0], [166.997894, 110.0], [169.014404, 212.0], [181.123001, 120.0], [183.1026, 110.0], [199.134201, 343.0], [207.102295, 121.0], [225.113297, 422.0], [243.123398, 999.0], [244.126999, 146.0], [265.877808, 100.0], [275.018402, 117.0], [323.104401, 106.0], [344.790192, 134.0], [349.038513, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 467.4364 Da; putative annotation: N/A; putative formula: C30H53N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.472000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352802", "EXTRACTSCAN": "31263", "SCANS": "31263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-9500002000-8bb880914881f53fd2cf"}, "peaks": [[54.804699, 70.0], [59.012798, 428.0], [68.129898, 85.0], [68.138496, 100.0], [68.243797, 80.0], [71.012802, 689.0], [71.077103, 82.0], [72.991997, 143.0], [74.206596, 95.0], [74.255997, 92.0], [75.007599, 284.0], [85.028397, 512.0], [85.539398, 87.0], [86.291397, 72.0], [87.007698, 238.0], [89.0233, 194.0], [91.943398, 85.0], [99.0075, 94.0], [108.016602, 76.0], [112.9151, 86.0], [113.011902, 84.0], [113.023499, 999.0], [117.343803, 89.0], [118.021103, 89.0], [125.095703, 76.0], [127.8629, 89.0], [132.399094, 107.0], [142.948898, 92.0], [157.456696, 88.0], [160.880402, 83.0], [163.6008, 78.0], [292.160706, 83.0], [406.546814, 75.0], [484.436707, 138.0], [503.839111, 72.0], [508.386505, 92.0], [606.019714, 87.0], [612.314026, 82.0], [660.470703, 623.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 58.99 Da; putative annotation: N/A; putative formula: CH2NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_111NEG:scan:4372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352803", "EXTRACTSCAN": "31264", "SCANS": "31264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-4913000000-38a0b70fbea12273d7bd"}, "peaks": [[60.3596, 151.0], [62.610001, 156.0], [66.907898, 137.0], [69.287697, 136.0], [85.0298, 320.0], [87.495102, 136.0], [89.024902, 149.0], [93.414803, 163.0], [94.886497, 133.0], [95.014397, 315.0], [99.0093, 161.0], [113.0252, 999.0], [117.494598, 152.0], [135.313095, 164.0], [148.738495, 163.0], [148.760696, 164.0], [148.778198, 130.0], [148.785706, 269.0], [148.801895, 311.0], [148.809998, 297.0], [148.817505, 150.0], [166.999207, 189.0], [183.878006, 138.0], [192.049194, 142.0], [196.039307, 585.0], [211.063095, 707.0], [268.285095, 134.0], [315.42981, 141.0], [328.111389, 170.0], [341.111603, 354.0], [354.914307, 150.0], [368.957306, 151.0], [387.096191, 459.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 40.0314 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352804", "EXTRACTSCAN": "31265", "SCANS": "31265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05d0-9503000000-7365b8957da7d8ae621c"}, "peaks": [[57.0336, 157.0], [58.005001, 119.0], [59.012901, 502.0], [69.033501, 74.0], [71.012802, 278.0], [72.992104, 243.0], [73.028603, 456.0], [75.007599, 253.0], [81.033501, 94.0], [83.012901, 113.0], [83.049103, 85.0], [85.028503, 626.0], [87.007896, 218.0], [89.023399, 139.0], [95.012802, 168.0], [97.028603, 209.0], [99.007599, 127.0], [99.044098, 119.0], [101.023499, 202.0], [103.0392, 192.0], [107.049004, 55.0], [109.028503, 120.0], [111.043999, 79.0], [112.015297, 96.0], [113.023102, 288.0], [114.032097, 67.0], [115.039299, 99.0], [122.0606, 83.0], [123.044701, 108.0], [124.039803, 65.0], [127.039299, 264.0], [129.018402, 77.0], [129.054794, 187.0], [138.054901, 82.0], [141.055099, 77.0], [143.034607, 70.0], [160.841507, 161.0], [177.077301, 99.0], [177.091797, 57.0], [191.0914, 110.0], [203.1082, 74.0], [220.749496, 187.0], [249.060699, 66.0], [303.156586, 52.0], [305.113495, 58.0], [319.126007, 143.0], [337.091888, 64.0], [337.133514, 166.0], [363.112488, 102.0], [381.125397, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ciclopirox .beta.-D-glucuronide (delta mass: 92.0263 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "474.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:5814", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352805", "EXTRACTSCAN": "31266", "SCANS": "31266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5490000000-6d2cd5f61131033bf005"}, "peaks": [[57.0331, 20.0], [59.012501, 112.0], [71.012497, 84.0], [72.9916, 33.0], [75.007301, 39.0], [85.028, 144.0], [87.007202, 36.0], [95.012604, 32.0], [97.028099, 52.0], [99.007202, 59.0], [103.0019, 15.0], [104.8367, 14.0], [109.028099, 63.0], [113.023003, 137.0], [115.002502, 28.0], [117.017998, 30.0], [146.036301, 52.0], [159.044205, 38.0], [161.059601, 22.0], [172.051697, 40.0], [173.6409, 21.0], [185.059998, 80.0], [186.067505, 22.0], [213.054504, 40.0], [256.132202, 15.0], [298.144806, 999.0], [324.499695, 15.0], [474.176514, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 507.4652 Da; putative annotation: N/A; putative formula: C32H61NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "700.501000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:6162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352806", "EXTRACTSCAN": "31267", "SCANS": "31267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9400010800-427e53466a59d5c57da1"}, "peaks": [[59.013901, 138.0], [71.0093, 22.0], [71.013802, 280.0], [72.993202, 49.0], [75.008797, 53.0], [77.833801, 59.0], [85.029404, 254.0], [87.008797, 97.0], [89.0243, 63.0], [98.028198, 16.0], [99.008904, 40.0], [113.024498, 387.0], [115.003601, 18.0], [117.019096, 28.0], [125.412498, 14.0], [169.160294, 15.0], [175.025101, 32.0], [241.922607, 16.0], [243.311905, 16.0], [253.216095, 36.0], [287.099304, 20.0], [342.624115, 14.0], [358.165405, 14.0], [506.459106, 38.0], [524.466919, 110.0], [682.494507, 42.0], [700.500183, 999.0], [700.661316, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 155.1562 Da; putative annotation: N/A; putative formula: C7H17N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_icMERS_0HRS_A_LIPID_060_NEG_24April17_Polaroid_HSST-T3-A923:scan:19240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352807", "EXTRACTSCAN": "31268", "SCANS": "31268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0090000000-8467818347e2a302a544"}, "peaks": [[123.9888, 93.0], [142.193802, 76.0], [152.970596, 78.0], [193.447601, 61.0], [195.219101, 72.0], [210.255493, 119.0], [213.160507, 82.0], [215.234406, 194.0], [225.230606, 84.0], [234.155304, 181.0], [237.280396, 28.0], [240.089706, 172.0], [253.155304, 999.0], [254.187302, 330.0], [257.001709, 298.0], [264.982086, 56.0], [268.039093, 221.0], [269.309906, 407.0], [270.155701, 138.0], [278.194092, 88.0], [279.09729, 564.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 615.5532 Da; putative annotation: N/A; putative formula: C32H65N13O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "794.609000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:758_SPC-WM_n:scan:6050", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352808", "EXTRACTSCAN": "31269", "SCANS": "31269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6902000000-2d23cec7274e8e3fd62a"}, "peaks": [[83.012802, 44.0], [85.028603, 131.0], [87.008003, 50.0], [89.023598, 999.0], [90.160896, 25.0], [95.012703, 45.0], [101.023598, 883.0], [112.737602, 25.0], [113.015503, 33.0], [113.023598, 407.0], [119.033997, 218.0], [131.033798, 52.0], [136.313202, 24.0], [143.034195, 51.0], [153.611603, 24.0], [161.044403, 69.0], [194.936203, 21.0], [237.221497, 23.0], [258.9617, 21.0], [263.235809, 40.0], [281.247101, 42.0], [305.030487, 90.0], [331.264099, 35.0], [333.277496, 25.0], [351.32489, 73.0], [359.294586, 88.0], [360.298401, 93.0], [361.30011, 57.0], [376.357391, 99.0], [444.007904, 23.0], [528.940002, 27.0], [632.598389, 123.0], [657.894226, 24.0], [713.798828, 25.0], [789.862976, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 545.4753 Da; putative annotation: N/A; putative formula: C27H55N13O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "724.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:436_SPC-WM_n:scan:4349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352809", "EXTRACTSCAN": "31270", "SCANS": "31270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5920000000-d45f08c5cc3a56410a12"}, "peaks": [[78.958099, 46.0], [83.012802, 51.0], [85.028702, 100.0], [87.007896, 53.0], [89.017197, 24.0], [89.023598, 999.0], [89.029404, 18.0], [89.666496, 14.0], [95.013, 58.0], [95.481903, 14.0], [97.028397, 12.0], [99.008003, 15.0], [101.023499, 952.0], [101.034599, 17.0], [113.023499, 488.0], [113.030098, 10.0], [113.0326, 16.0], [117.731796, 12.0], [119.033997, 230.0], [125.023903, 14.0], [131.034103, 52.0], [136.286896, 12.0], [142.150406, 15.0], [143.034103, 64.0], [149.044006, 24.0], [152.995193, 115.0], [157.710403, 12.0], [161.044205, 65.0], [179.055496, 21.0], [194.140701, 12.0], [215.976501, 34.0], [221.214706, 12.0], [229.404907, 12.0], [235.206207, 29.0], [255.232101, 23.0], [261.2211, 31.0], [265.254395, 25.0], [281.248993, 177.0], [282.279205, 34.0], [283.263489, 167.0], [284.266205, 56.0], [308.29541, 113.0], [324.287811, 17.0], [362.755707, 15.0], [418.408295, 16.0], [514.503723, 15.0], [532.509216, 22.0], [562.519226, 121.0], [647.613586, 14.0], [679.664185, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 50.961 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D143_NEG:scan:1879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352810", "EXTRACTSCAN": "31271", "SCANS": "31271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4920000000-46b3374ef3ad16f70413"}, "peaks": [[52.153, 79.0], [56.4268, 74.0], [58.365601, 72.0], [62.9823, 80.0], [67.9673, 76.0], [69.700401, 77.0], [71.013199, 104.0], [82.538696, 77.0], [83.236603, 71.0], [89.023697, 188.0], [99.869102, 84.0], [107.049698, 188.0], [109.0205, 89.0], [114.9571, 73.0], [135.044403, 999.0], [156.250504, 82.0], [156.579102, 77.0], [168.460205, 83.0], [173.471497, 186.0], [195.888596, 80.0], [212.684402, 72.0], [215.000793, 221.0], [215.031693, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 117.028 Da; putative annotation: N/A; putative formula: CH3N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_23LM_BESC-285-Clat-LM_2_Rg80to1200-CE102040-leaf-S1_Run193:scan:2296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352811", "EXTRACTSCAN": "31272", "SCANS": "31272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0390000000-f0674ff1ebe3672cb27d"}, "peaks": [[65.003197, 14.0], [111.008797, 29.0], [124.016602, 172.0], [136.988007, 23.0], [152.011597, 91.0], [157.065994, 13.0], [171.081497, 21.0], [173.060806, 133.0], [181.050507, 11.0], [202.078796, 113.0], [202.095901, 17.0], [202.100906, 14.0], [215.071396, 29.0], [225.055695, 17.0], [243.066299, 999.0], [243.078293, 10.0], [287.056213, 205.0], [287.092499, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 116.829 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "282.916000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_68:scan:15011", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352812", "EXTRACTSCAN": "31273", "SCANS": "31273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-0190000000-7bf63776fca4fff4e8db"}, "peaks": [[155.248001, 97.0], [166.082504, 97.0], [183.2603, 97.0], [222.8591, 776.0], [264.914215, 727.0], [282.918701, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 120.0396 Da; putative annotation: N/A; putative formula: H4N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000pooli_4_01_14246:scan:2978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352813", "EXTRACTSCAN": "31274", "SCANS": "31274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q0-1393000000-18dd19697a2016e885ab"}, "peaks": [[56.492699, 61.0], [80.966202, 58.0], [86.022903, 76.0], [93.034599, 276.0], [93.047897, 39.0], [114.934898, 42.0], [115.0513, 71.0], [118.065399, 64.0], [119.039001, 57.0], [119.399498, 47.0], [124.006599, 70.0], [138.935501, 48.0], [142.041595, 62.0], [143.049194, 45.0], [154.951996, 62.0], [162.970596, 49.0], [169.064804, 54.0], [170.070999, 55.0], [183.047302, 202.0], [184.051498, 41.0], [185.064697, 57.0], [188.994904, 45.0], [210.030304, 58.0], [210.078003, 66.0], [211.040207, 90.0], [212.048294, 54.0], [213.056198, 496.0], [214.060196, 101.0], [215.063797, 47.0], [230.048904, 85.0], [239.039703, 46.0], [239.947693, 44.0], [249.115799, 60.0], [258.957611, 65.0], [287.119293, 68.0], [289.023499, 56.0], [289.087891, 999.0], [289.138794, 62.0], [289.872192, 41.0], [290.091095, 184.0], [290.993195, 42.0], [291.091888, 83.0], [292.200806, 49.0], [313.994293, 56.0], [315.120911, 39.0], [315.968506, 41.0], [330.995911, 141.0], [331.996887, 74.0], [333.078003, 620.0], [333.153687, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 400.092 Da; putative annotation: N/A; putative formula: C20H12N6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-milk:scan:3762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352814", "EXTRACTSCAN": "31275", "SCANS": "31275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-1924000000-e3f60a574b9471dc0d3e"}, "peaks": [[59.009201, 44.0], [71.008598, 44.0], [72.991699, 44.0], [85.026497, 44.0], [89.027603, 103.0], [90.0289, 44.0], [113.024002, 324.0], [114.019798, 44.0], [115.200798, 44.0], [119.038002, 44.0], [120.0383, 44.0], [131.035995, 44.0], [143.031204, 44.0], [145.0383, 44.0], [147.023605, 52.0], [149.042999, 44.0], [159.025604, 322.0], [160.030304, 103.0], [161.039902, 206.0], [162.043793, 44.0], [163.050705, 44.0], [177.034302, 52.0], [179.059494, 999.0], [180.053894, 155.0], [181.067993, 52.0], [191.056503, 44.0], [205.049301, 44.0], [207.060593, 52.0], [225.063995, 258.0], [226.060196, 44.0], [226.491501, 44.0], [227.050201, 52.0], [237.066803, 44.0], [263.075714, 44.0], [279.060211, 44.0], [292.994507, 44.0], [311.101013, 103.0], [312.098297, 103.0], [339.089508, 626.0], [340.094391, 155.0], [341.098114, 155.0], [350.995697, 52.0], [387.009094, 52.0], [399.089813, 52.0], [401.130707, 52.0], [616.957825, 52.0], [678.983215, 52.0], [722.962097, 52.0], [740.961426, 52.0], [741.106812, 52.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 30.9508 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.991000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_24:scan:5574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352815", "EXTRACTSCAN": "31276", "SCANS": "31276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-6910000000-6f4c3128f222ee552013"}, "peaks": [[57.033501, 49.0], [59.012699, 52.0], [71.012802, 47.0], [72.991997, 11.0], [73.028503, 11.0], [75.007599, 20.0], [80.964104, 222.0], [82.028702, 154.0], [83.012703, 31.0], [84.0205, 34.0], [85.028397, 328.0], [87.007599, 168.0], [89.0233, 51.0], [97.028198, 17.0], [99.007599, 24.0], [101.0233, 26.0], [111.007599, 32.0], [117.018097, 32.0], [120.9953, 41.0], [125.995102, 15.0], [126.018501, 999.0], [127.022003, 40.0], [129.018204, 285.0], [131.033798, 37.0], [141.018204, 22.0], [159.028793, 80.0], [191.055206, 77.0], [207.991302, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 260.2108 Da; putative annotation: N/A; putative formula: C14H24N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:9125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352816", "EXTRACTSCAN": "31277", "SCANS": "31277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7910100000-3b2cb6fd2ac13ae783dd"}, "peaks": [[57.0331, 57.0], [59.012299, 573.0], [71.012398, 175.0], [72.991898, 43.0], [74.9627, 47.0], [75.0075, 93.0], [76.021202, 55.0], [78.957603, 145.0], [79.955803, 144.0], [80.8209, 31.0], [80.963799, 58.0], [85.027802, 443.0], [87.007401, 54.0], [89.016502, 59.0], [89.022797, 947.0], [95.012299, 158.0], [95.4841, 33.0], [99.007301, 113.0], [103.002197, 83.0], [110.939201, 999.0], [112.936401, 689.0], [113.022697, 858.0], [113.9105, 49.0], [114.0252, 40.0], [117.017502, 68.0], [121.028099, 105.0], [124.005898, 136.0], [141.015198, 52.0], [142.902298, 79.0], [144.960205, 55.0], [150.893295, 38.0], [152.994095, 398.0], [175.022995, 186.0], [178.879196, 85.0], [188.950104, 104.0], [203.030502, 50.0], [207.966599, 99.0], [220.587006, 46.0], [220.618393, 40.0], [220.872101, 72.0], [222.868607, 319.0], [289.967407, 51.0], [313.17511, 43.0], [353.230591, 117.0], [409.339386, 34.0], [434.87619, 55.0], [435.23819, 616.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 437.4219 Da; putative annotation: N/A; putative formula: C24H51N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "630.457000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep1:scan:3217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352817", "EXTRACTSCAN": "31278", "SCANS": "31278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qi-9500105000-4d060f15031db1508896"}, "peaks": [[57.0331, 78.0], [59.012299, 195.0], [68.678703, 32.0], [71.012199, 345.0], [72.9916, 80.0], [73.027603, 41.0], [75.007103, 104.0], [80.915398, 31.0], [80.963799, 32.0], [85.027901, 343.0], [87.007103, 143.0], [89.022797, 136.0], [99.007301, 66.0], [113.022903, 605.0], [113.204102, 29.0], [137.258698, 30.0], [141.2724, 31.0], [146.181595, 33.0], [146.986801, 34.0], [162.838501, 33.0], [163.206299, 33.0], [172.6539, 36.0], [175.023605, 47.0], [196.168503, 65.0], [255.232803, 75.0], [282.981201, 44.0], [332.9758, 39.0], [352.983612, 40.0], [390.979309, 44.0], [402.977905, 55.0], [422.987213, 39.0], [454.427185, 61.0], [466.983307, 54.0], [550.968872, 46.0], [612.437988, 44.0], [630.456421, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 11.9961 Da; putative annotation: N/A; putative formula: C)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "214.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS263:3injections_inj3_NEG:scan:376", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352818", "EXTRACTSCAN": "31279", "SCANS": "31279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-31ab26ddf496e758ce63"}, "peaks": [[109.912102, 12.0], [109.913002, 18.0], [109.913803, 20.0], [109.914703, 15.0], [138.065399, 13.0], [138.066605, 23.0], [138.067795, 26.0], [138.069, 20.0], [140.078705, 14.0], [140.079895, 61.0], [140.081207, 141.0], [140.082504, 211.0], [140.083694, 221.0], [140.085007, 163.0], [140.086197, 79.0], [140.087494, 19.0], [166.057205, 44.0], [166.058807, 154.0], [166.060394, 295.0], [166.061996, 377.0], [166.063705, 340.0], [166.065308, 211.0], [166.066895, 82.0], [166.068497, 12.0], [168.078094, 10.0], [170.078995, 19.0], [170.080704, 23.0], [170.082397, 18.0], [170.087402, 40.0], [170.089096, 253.0], [170.090698, 617.0], [170.092407, 942.0], [170.094101, 999.0], [170.095795, 744.0], [170.097397, 366.0], [170.099106, 94.0], [184.067398, 23.0], [184.069305, 59.0], [184.071198, 94.0], [184.073105, 102.0], [184.074997, 77.0], [184.076904, 38.0], [197.835403, 13.0], [197.837494, 31.0], [197.8396, 45.0], [197.841705, 46.0], [197.843796, 34.0], [197.845901, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 832.2878 Da; putative annotation: N/A; putative formula: C64H36N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "995.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_11-03:scan:811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352819", "EXTRACTSCAN": "31280", "SCANS": "31280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0il0-5931000000-6169514d5fe93440988e"}, "peaks": [[55.877499, 71.0], [56.809299, 79.0], [58.6684, 81.0], [63.012299, 84.0], [71.013298, 269.0], [73.028999, 198.0], [85.029297, 198.0], [89.0242, 94.0], [91.866997, 87.0], [91.912804, 177.0], [95.013603, 134.0], [99.008499, 101.0], [101.0243, 367.0], [109.029602, 116.0], [113.024597, 999.0], [115.0401, 164.0], [115.371101, 106.0], [133.050797, 531.0], [136.642105, 93.0], [139.718094, 78.0], [145.050598, 87.0], [160.559097, 94.0], [201.076996, 216.0], [203.951202, 100.0], [205.071899, 121.0], [210.855499, 95.0], [242.845093, 85.0], [255.658707, 96.0], [263.535889, 102.0], [278.868805, 87.0], [291.462585, 109.0], [305.116089, 89.0], [334.690704, 92.0], [339.914612, 100.0], [365.145294, 103.0], [788.029602, 97.0], [956.409607, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Chloro-3-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-indole (delta mass: 296.0198 Da; putative annotation: N/A; putative formula: C11H9N2O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Ga.ve._1-C,7_01_16789:scan:751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352820", "EXTRACTSCAN": "31281", "SCANS": "31281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0390000000-19091cb5886a95529b72"}, "peaks": [[114.609299, 56.0], [125.025497, 92.0], [136.520798, 49.0], [145.024796, 96.0], [149.020798, 56.0], [159.486603, 56.0], [165.098694, 47.0], [169.018402, 71.0], [169.297607, 47.0], [173.6026, 51.0], [177.026001, 67.0], [179.052399, 60.0], [185.996399, 66.0], [187.0159, 64.0], [190.004395, 55.0], [194.991699, 60.0], [199.009506, 46.0], [200.041702, 64.0], [201.625702, 59.0], [201.793304, 55.0], [202.024704, 999.0], [203.030701, 216.0], [204.032104, 54.0], [207.077499, 52.0], [210.985199, 49.0], [214.089294, 68.0], [217.047806, 56.0], [217.450806, 56.0], [220.085098, 50.0], [221.063705, 51.0], [225.120193, 73.0], [226.045502, 79.0], [227.037994, 79.0], [231.066498, 55.0], [236.1371, 90.0], [239.067596, 56.0], [241.151993, 67.0], [242.183701, 83.0], [247.0439, 47.0], [251.018707, 56.0], [253.020004, 58.0], [255.050903, 59.0], [264.117493, 55.0], [265.05899, 60.0], [274.045013, 50.0], [288.045685, 60.0], [347.178101, 56.0], [365.13681, 52.0], [419.167511, 47.0], [432.178314, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Hydroxy-7-methyl-5-oxo-2,3-dihydro-5H-furo[3,2-g]chromen-2-yl)propan-2-yl hexopyranoside (delta mass: 110.023 Da; putative annotation: N/A; putative formula: C3H2N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_105RZM_SKWA-24-3-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run585:scan:3324", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352821", "EXTRACTSCAN": "31282", "SCANS": "31282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-6918000000-1a8db5d7accd840ab556"}, "peaks": [[57.033798, 14.0], [59.013199, 33.0], [61.009602, 12.0], [71.013298, 183.0], [83.013397, 17.0], [84.013702, 12.0], [85.009903, 279.0], [85.029099, 156.0], [89.024002, 27.0], [95.013802, 53.0], [97.029503, 19.0], [101.0242, 44.0], [103.020699, 25.0], [113.024399, 266.0], [115.020699, 74.0], [125.024399, 46.0], [127.020798, 169.0], [139.020798, 15.0], [145.031403, 76.0], [157.031296, 176.0], [169.031204, 25.0], [187.041702, 185.0], [205.052505, 13.0], [217.052094, 45.0], [247.063599, 58.0], [277.074585, 16.0], [307.084412, 35.0], [366.108185, 13.0], [367.105194, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxyribose 5-phosphate (delta mass: 50.0968 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A9:scan:148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352822", "EXTRACTSCAN": "31283", "SCANS": "31283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9610000000-f011df8182361a5a1d56"}, "peaks": [[59.013199, 331.0], [71.013397, 138.0], [72.992699, 190.0], [74.711899, 81.0], [75.008301, 527.0], [78.958702, 999.0], [85.715599, 81.0], [90.851898, 85.0], [96.142601, 79.0], [96.969498, 431.0], [99.044998, 157.0], [109.066498, 161.0], [127.076698, 328.0], [129.056305, 183.0], [131.071594, 165.0], [138.546997, 91.0], [143.071503, 540.0], [153.055695, 104.0], [157.087708, 110.0], [189.076508, 541.0], [194.998505, 100.0], [245.103607, 145.0], [252.964905, 109.0], [263.11441, 322.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 172.1097 Da; putative annotation: N/A; putative formula: C9H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_NEW_NEG:scan:3060", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352823", "EXTRACTSCAN": "31284", "SCANS": "31284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-9306000000-039374621fb95b820f30"}, "peaks": [[54.030201, 59.0], [57.033001, 70.0], [59.012501, 211.0], [69.2621, 152.0], [69.266296, 281.0], [69.749001, 58.0], [71.012497, 93.0], [85.028198, 147.0], [87.0075, 324.0], [90.402702, 56.0], [90.546204, 61.0], [93.639603, 52.0], [95.662498, 56.0], [96.777901, 101.0], [129.0177, 177.0], [167.033798, 219.0], [171.100494, 107.0], [177.0401, 73.0], [181.010498, 57.0], [187.095093, 65.0], [344.577515, 61.0], [349.089996, 82.0], [349.10199, 69.0], [349.150299, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Methyl-1H-indazole-3-carboxylic acid (delta mass: 96.0947 Da; putative annotation: N/A; putative formula: C7H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-4_neg:scan:7101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352824", "EXTRACTSCAN": "31285", "SCANS": "31285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-0970000000-d6d98e18c7a3c361de4b"}, "peaks": [[111.042801, 17.0], [115.038399, 69.0], [116.050301, 849.0], [142.065002, 143.0], [142.085495, 277.0], [143.080307, 19.0], [157.036606, 140.0], [184.111893, 250.0], [197.121506, 101.0], [198.126404, 180.0], [210.132599, 70.0], [227.1586, 999.0], [271.109985, 132.0], [271.151001, 343.0], [271.164612, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 116.0017 Da; putative annotation: N/A; putative formula: C6N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_163NEG:scan:5257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352825", "EXTRACTSCAN": "31286", "SCANS": "31286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7910000000-cd51a0f586c6ebb02125"}, "peaks": [[51.456902, 126.0], [52.6306, 130.0], [52.716801, 133.0], [57.5681, 122.0], [57.887402, 114.0], [59.351101, 133.0], [64.671097, 114.0], [71.004402, 119.0], [71.014198, 178.0], [72.993401, 190.0], [85.030098, 579.0], [86.835602, 118.0], [92.022697, 117.0], [94.618202, 113.0], [95.014397, 173.0], [106.061996, 133.0], [106.489197, 129.0], [113.025398, 999.0], [114.028397, 360.0], [115.004402, 193.0], [133.015198, 149.0], [141.858795, 143.0], [175.026001, 519.0], [176.029999, 152.0], [264.045288, 221.0], [265.049103, 180.0], [284.827515, 121.0], [329.79071, 123.0], [352.682098, 122.0], [430.687012, 140.0], [461.995209, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(1H-Indol-3-yl)-1-butanone (delta mass: 99.0534 Da; putative annotation: N/A; putative formula: C2H5N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352826", "EXTRACTSCAN": "31287", "SCANS": "31287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0910000000-22a77c0b0e5a860c52b1"}, "peaks": [[59.013199, 11.0], [66.034203, 13.0], [110.052696, 19.0], [112.031898, 13.0], [114.044296, 999.0], [115.047699, 22.0], [116.0597, 54.0], [126.040901, 132.0], [131.067993, 10.0], [138.042099, 24.0], [139.049393, 10.0], [140.0569, 27.0], [153.053696, 53.0], [154.037903, 25.0], [181.087601, 36.0], [181.123093, 24.0], [209.121994, 56.0], [253.117294, 14.0], [285.145813, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 11.9636 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D18_NEG:scan:694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352827", "EXTRACTSCAN": "31288", "SCANS": "31288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4900000000-7767b5a0e119ec2c0d74"}, "peaks": [[50.508301, 55.0], [53.849899, 49.0], [55.643501, 46.0], [57.1366, 47.0], [59.013599, 49.0], [70.563698, 48.0], [71.013298, 254.0], [87.007896, 64.0], [92.024498, 226.0], [93.033699, 67.0], [96.992401, 83.0], [99.007896, 179.0], [112.987297, 288.0], [124.987198, 357.0], [131.019302, 53.0], [135.030304, 431.0], [138.076599, 59.0], [142.997696, 999.0], [154.946396, 59.0], [161.050293, 67.0], [172.840698, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 14.9487 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_A_1_NEG_C18:scan:16871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352828", "EXTRACTSCAN": "31289", "SCANS": "31289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9400000000-d526ba59899417cdd058"}, "peaks": [[50.754002, 87.0], [54.432499, 107.0], [58.760502, 78.0], [59.013401, 425.0], [61.0065, 120.0], [69.697098, 81.0], [73.028999, 999.0], [75.003197, 100.0], [89.852203, 90.0], [98.270302, 82.0], [118.894699, 95.0], [118.992401, 266.0], [160.883896, 110.0], [161.045303, 212.0], [162.982605, 251.0], [174.086395, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 655.6181 Da; putative annotation: N/A; putative formula: H21O-1P21)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "834.674000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:851_SFG-WM_n:scan:6381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352829", "EXTRACTSCAN": "31290", "SCANS": "31290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5900000000-89d92e8e4335e4cd74c1"}, "peaks": [[83.013298, 49.0], [85.028702, 116.0], [89.023499, 999.0], [89.028099, 32.0], [95.0131, 64.0], [100.8993, 34.0], [101.023399, 867.0], [103.223999, 31.0], [113.023499, 518.0], [119.033699, 222.0], [125.024002, 69.0], [131.033798, 54.0], [143.034302, 81.0], [145.029907, 63.0], [146.492706, 37.0], [152.994507, 56.0], [157.031403, 42.0], [161.045105, 54.0], [187.041397, 71.0], [283.262909, 89.0], [305.0336, 133.0], [305.070099, 39.0], [376.203491, 34.0], [416.387512, 49.0], [418.404785, 52.0], [672.632629, 69.0], [685.591125, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO01046 Hexahydrocurcumin (delta mass: 158.0683 Da; putative annotation: N/A; putative formula: C8H15O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000096051:Neg_No1_EtOAc_67_1_742_sub:scan:3868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352830", "EXTRACTSCAN": "31291", "SCANS": "31291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0009800000-68e464571f2c038bf2ac"}, "peaks": [[59.056099, 40.0], [99.709602, 40.0], [148.092194, 47.0], [157.664001, 38.0], [167.976196, 36.0], [172.843597, 48.0], [207.053894, 60.0], [239.257599, 43.0], [283.65741, 57.0], [295.069489, 40.0], [319.116699, 60.0], [323.127686, 44.0], [327.558685, 85.0], [327.911499, 54.0], [331.716492, 55.0], [337.134186, 999.0], [337.19989, 153.0], [337.321198, 59.0], [337.4104, 45.0], [338.135406, 235.0], [339.136292, 142.0], [339.195496, 70.0], [339.454803, 42.0], [340.266998, 36.0], [355.107697, 50.0], [355.148499, 79.0], [355.360992, 37.0], [356.371796, 38.0], [357.130707, 49.0], [357.855408, 36.0], [361.227112, 37.0], [389.713593, 47.0], [423.156189, 70.0], [423.19101, 39.0], [424.1474, 45.0], [425.151215, 49.0], [441.173187, 49.0], [444.837402, 44.0], [458.810089, 52.0], [463.201691, 42.0], [467.221313, 883.0], [467.35849, 121.0], [467.405212, 45.0], [467.497406, 59.0], [467.60611, 46.0], [468.216492, 409.0], [468.279388, 84.0], [468.323212, 71.0], [468.400299, 37.0], [469.222412, 179.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 258.0938 Da; putative annotation: N/A; putative formula: C12H20O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1721", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352831", "EXTRACTSCAN": "31292", "SCANS": "31292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5430900000-ea3871af779a7af9f43b"}, "peaks": [[58.029701, 28.0], [59.013699, 43.0], [71.014, 34.0], [83.013901, 15.0], [88.9795, 14.0], [89.024498, 377.0], [89.067802, 17.0], [90.027901, 74.0], [100.040604, 208.0], [101.024597, 31.0], [101.0439, 54.0], [119.035301, 25.0], [125.024498, 14.0], [138.056396, 41.0], [139.059402, 22.0], [142.050995, 30.0], [154.051193, 14.0], [166.0513, 13.0], [167.054703, 16.0], [184.061798, 41.0], [185.065308, 33.0], [202.072601, 25.0], [214.820908, 27.0], [256.082886, 49.0], [257.086609, 66.0], [274.093292, 99.0], [275.09671, 126.0], [436.165405, 19.0], [478.176208, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 27.9941 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_ElAB12n2_30:scan:4594", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352832", "EXTRACTSCAN": "31293", "SCANS": "31293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-3910000000-0e7505cacfb7cef6aa47"}, "peaks": [[59.012901, 222.0], [60.966801, 78.0], [71.012703, 239.0], [74.023697, 122.0], [74.186203, 78.0], [80.963799, 130.0], [85.028503, 164.0], [88.281502, 75.0], [89.0233, 470.0], [101.023201, 313.0], [113.023102, 96.0], [118.049698, 999.0], [119.053596, 130.0], [124.039101, 281.0], [127.050598, 82.0], [128.033997, 211.0], [135.004898, 109.0], [139.540604, 85.0], [154.016296, 87.0], [154.991699, 148.0], [170.986694, 103.0], [172.060699, 274.0], [178.991699, 176.0], [180.033005, 89.0], [193.070404, 106.0], [195.113098, 110.0], [198.981598, 169.0], [218.985794, 120.0], [238.092697, 187.0], [238.993607, 217.0], [239.068497, 92.0], [239.102203, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 693.0736 Da; putative annotation: N/A; putative formula: C20H30N3O18P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "872.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:613_SPC-WM_n:scan:6327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352833", "EXTRACTSCAN": "31294", "SCANS": "31294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6912003000-cdb8dc73f57725ef9057"}, "peaks": [[85.028297, 76.0], [89.023697, 999.0], [90.026901, 113.0], [95.013199, 69.0], [101.023499, 798.0], [113.023903, 328.0], [114.610397, 51.0], [119.034103, 203.0], [131.034103, 57.0], [143.033798, 78.0], [160.9272, 50.0], [161.044403, 68.0], [222.961105, 53.0], [239.237701, 70.0], [280.264313, 92.0], [281.265991, 80.0], [295.065704, 57.0], [305.040497, 177.0], [335.331696, 128.0], [336.338715, 86.0], [372.330902, 64.0], [407.371399, 94.0], [644.600403, 102.0], [645.60553, 344.0], [663.604919, 98.0], [682.76123, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 254.1372 Da; putative annotation: N/A; putative formula: C13H23N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:1103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352834", "EXTRACTSCAN": "31295", "SCANS": "31295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-0429300000-e1046f1eed78ff17c924"}, "peaks": [[96.961098, 131.0], [115.048302, 302.0], [128.040604, 100.0], [129.101593, 193.0], [130.089005, 135.0], [144.068207, 71.0], [145.0634, 143.0], [155.115799, 92.0], [156.894501, 74.0], [169.089996, 115.0], [171.077103, 77.0], [172.108704, 78.0], [179.039093, 79.0], [181.091995, 80.0], [187.105499, 142.0], [195.024994, 83.0], [198.135803, 208.0], [200.137405, 188.0], [210.083099, 150.0], [212.1371, 302.0], [227.101395, 89.0], [257.162292, 142.0], [267.097412, 73.0], [269.16629, 194.0], [271.131805, 97.0], [287.167511, 100.0], [298.139496, 77.0], [305.1586, 103.0], [311.168793, 313.0], [311.190308, 78.0], [313.154114, 105.0], [315.101501, 79.0], [315.129211, 158.0], [316.162109, 79.0], [329.149414, 161.0], [337.160004, 190.0], [341.10321, 123.0], [341.157013, 342.0], [343.160309, 999.0], [355.15979, 112.0], [359.158386, 112.0], [359.199585, 168.0], [367.164886, 170.0], [373.170898, 572.0], [373.187592, 86.0], [385.167114, 436.0], [403.06601, 208.0], [403.116089, 134.0], [403.158508, 505.0], [403.187714, 830.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 549.5125 Da; putative annotation: N/A; putative formula: C35H67NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.548000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:6946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352835", "EXTRACTSCAN": "31296", "SCANS": "31296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6350010900-bd034323bd59de7bcbfe"}, "peaks": [[57.035, 11.0], [59.013901, 95.0], [60.175301, 10.0], [64.228798, 11.0], [71.013901, 188.0], [72.993103, 42.0], [75.009102, 48.0], [82.505798, 55.0], [85.029503, 152.0], [87.008598, 63.0], [89.024803, 51.0], [95.014, 17.0], [99.008499, 32.0], [101.025101, 10.0], [113.024498, 302.0], [131.034103, 15.0], [157.5457, 11.0], [168.042999, 18.0], [175.025406, 17.0], [197.190704, 19.0], [211.207504, 11.0], [253.217407, 425.0], [281.24881, 193.0], [282.241699, 15.0], [308.292297, 10.0], [506.325012, 19.0], [548.504822, 30.0], [566.515503, 86.0], [682.512573, 11.0], [724.529785, 30.0], [742.547302, 999.0], [742.727905, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 140.047 Da; putative annotation: N/A; putative formula: C7H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_23b_NEG:scan:370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352836", "EXTRACTSCAN": "31297", "SCANS": "31297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9732000000-f0d41e3acada1c5ca6a8"}, "peaks": [[52.360401, 134.0], [57.0336, 218.0], [59.013, 500.0], [69.0336, 196.0], [71.012901, 222.0], [71.049301, 108.0], [72.992104, 469.0], [73.028603, 253.0], [75.007797, 258.0], [75.592903, 113.0], [79.9561, 119.0], [80.963997, 153.0], [83.049103, 208.0], [85.028503, 296.0], [86.747398, 114.0], [87.007797, 455.0], [95.049202, 255.0], [97.028603, 257.0], [97.065102, 263.0], [98.024399, 140.0], [99.007896, 333.0], [109.065201, 260.0], [111.044098, 187.0], [113.024101, 267.0], [113.059601, 178.0], [121.064903, 132.0], [123.044601, 175.0], [123.080803, 403.0], [124.039299, 145.0], [125.023499, 133.0], [125.060204, 204.0], [129.018402, 129.0], [139.075394, 211.0], [149.061493, 132.0], [149.097, 249.0], [155.034897, 176.0], [157.050598, 147.0], [162.838699, 205.0], [167.070999, 330.0], [185.044998, 137.0], [193.086304, 150.0], [211.060501, 156.0], [211.096497, 233.0], [218.766998, 999.0], [255.084595, 173.0], [273.091888, 258.0], [299.078308, 177.0], [317.086395, 950.0], [317.124786, 342.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 132.0435 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:640", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352837", "EXTRACTSCAN": "31298", "SCANS": "31298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008c-9651000000-9782023f52a1aad208f0"}, "peaks": [[59.0131, 508.0], [59.580101, 61.0], [61.015099, 61.0], [61.9883, 143.0], [68.9916, 61.0], [71.010498, 358.0], [71.662102, 61.0], [72.039803, 61.0], [73.024803, 358.0], [81.033302, 72.0], [83.012497, 215.0], [84.003899, 61.0], [85.028503, 72.0], [87.000504, 72.0], [89.020302, 215.0], [89.194099, 61.0], [94.981697, 72.0], [97.027901, 286.0], [101.021797, 215.0], [113.0233, 143.0], [115.034203, 72.0], [117.923599, 61.0], [119.037201, 72.0], [122.0242, 61.0], [125.023102, 143.0], [129.051102, 61.0], [130.986893, 143.0], [134.886993, 72.0], [141.088898, 61.0], [142.9832, 61.0], [147.048294, 61.0], [149.040405, 61.0], [151.040695, 61.0], [154.005096, 61.0], [155.083099, 61.0], [160.047104, 72.0], [161.042496, 143.0], [163.039001, 72.0], [179.056595, 72.0], [192.991196, 215.0], [197.026093, 72.0], [230.994095, 72.0], [241.065796, 143.0], [267.108307, 72.0], [279.039886, 72.0], [279.230103, 143.0], [281.253387, 999.0], [284.264008, 72.0], [297.106293, 72.0], [341.200104, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 80.0626 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_22b_NEG:scan:773", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352838", "EXTRACTSCAN": "31299", "SCANS": "31299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-3930000000-9828fc4e18ef2160b4bc"}, "peaks": [[57.0336, 169.0], [59.012901, 351.0], [71.049202, 56.0], [72.991798, 91.0], [73.028503, 65.0], [79.956398, 417.0], [80.964203, 124.0], [83.049202, 60.0], [85.028297, 51.0], [87.007896, 79.0], [95.049004, 57.0], [97.028397, 53.0], [97.064903, 69.0], [99.044197, 53.0], [103.002403, 48.0], [107.049103, 56.0], [109.028297, 48.0], [109.064903, 81.0], [111.044403, 84.0], [113.023201, 58.0], [121.064697, 73.0], [123.044098, 87.0], [123.080597, 229.0], [125.059799, 57.0], [137.059692, 50.0], [137.071106, 163.0], [137.096497, 48.0], [139.075394, 75.0], [149.059494, 91.0], [149.0961, 231.0], [151.074997, 66.0], [151.086899, 326.0], [153.054703, 72.0], [165.0905, 48.0], [165.103302, 288.0], [167.013901, 54.0], [167.070496, 133.0], [167.106705, 161.0], [179.082794, 118.0], [183.1017, 142.0], [193.098907, 999.0], [196.019897, 48.0], [211.042099, 239.0], [211.096802, 283.0], [219.565094, 53.0], [225.040802, 88.0], [237.076508, 53.0], [255.029907, 191.0], [255.089005, 559.0], [255.123795, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,4-Butanetriol (delta mass: 101.9963 Da; putative annotation: N/A; putative formula: C4H6O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_D_1_NEG_C18:scan:7812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352839", "EXTRACTSCAN": "31300", "SCANS": "31300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9200000000-e33df6840a390679cf04"}, "peaks": [[53.429798, 32.0], [57.034302, 44.0], [59.013599, 418.0], [59.951199, 38.0], [71.013298, 40.0], [73.029198, 999.0], [77.586998, 32.0], [80.067398, 41.0], [85.029297, 53.0], [89.0243, 48.0], [98.089401, 35.0], [118.992996, 73.0], [131.034897, 41.0], [133.050507, 37.0], [143.376694, 37.0], [161.045303, 199.0], [162.9841, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyldopa (delta mass: 76.0434 Da; putative annotation: N/A; putative formula: C5H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "286.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:32_b2t3_wt:scan:886", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352840", "EXTRACTSCAN": "31301", "SCANS": "31301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-044i-1940000000-5ef7bddf88c344d620f5"}, "peaks": [[52.909901, 31.0], [79.4198, 34.0], [85.039803, 122.0], [93.0448, 189.0], [97.039902, 40.0], [107.060501, 108.0], [109.039597, 79.0], [116.049599, 101.0], [116.070801, 152.0], [118.0653, 464.0], [123.055603, 675.0], [130.086395, 79.0], [132.057098, 43.0], [145.097595, 99.0], [150.066696, 86.0], [162.055496, 999.0], [169.097305, 45.0], [170.154297, 96.0], [181.076996, 110.0], [193.076599, 78.0], [195.092407, 105.0], [195.933502, 35.0], [197.108795, 102.0], [207.092697, 133.0], [223.085999, 43.0], [224.119202, 71.0], [225.102997, 454.0], [240.150604, 97.0], [242.165497, 307.0], [269.093811, 221.0], [280.829102, 39.0], [286.119995, 109.0], [286.156708, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1242.6308 Da; putative annotation: N/A; putative formula: C78H82N8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1421.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E10_GE10_01_3132:scan:310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352841", "EXTRACTSCAN": "31302", "SCANS": "31302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-1921300000-5c34db917fe155a24cea"}, "peaks": [[71.018097, 76.0], [72.997002, 37.0], [75.011597, 24.0], [86.040802, 26.0], [87.008499, 68.0], [89.022797, 91.0], [95.000198, 31.0], [95.019897, 51.0], [96.9935, 29.0], [97.026299, 26.0], [101.023399, 154.0], [111.007698, 47.0], [112.554604, 23.0], [113.024498, 237.0], [113.059303, 152.0], [115.038902, 55.0], [119.038696, 40.0], [127.037003, 93.0], [131.033707, 419.0], [139.003601, 37.0], [143.034302, 419.0], [144.039398, 63.0], [145.047897, 253.0], [149.043701, 82.0], [157.013199, 52.0], [161.045395, 86.0], [163.066895, 32.0], [191.029495, 25.0], [191.054703, 319.0], [192.061996, 34.0], [193.067703, 26.0], [205.069702, 542.0], [206.080994, 39.0], [233.069199, 32.0], [247.089706, 53.0], [295.130402, 31.0], [329.028992, 27.0], [337.111389, 416.0], [439.148285, 24.0], [535.374084, 71.0], [537.367188, 33.0], [633.429688, 49.0], [641.403015, 26.0], [645.748291, 55.0], [755.434509, 23.0], [831.520813, 30.0], [1241.641357, 41.0], [1420.954102, 27.0], [1421.664429, 999.0], [1421.797363, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of IpA - 30.0 eV (delta mass: 766.5781 Da; putative annotation: N/A; putative formula: C45H82O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "954.650000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P22:scan:28318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352842", "EXTRACTSCAN": "31303", "SCANS": "31303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0000000009-47eee24b45ce2576b368"}, "peaks": [[188.067993, 100.0], [619.580322, 380.0], [908.637817, 440.0], [908.6474, 370.0], [908.652222, 110.0], [909.605591, 410.0], [909.629578, 639.0], [909.643921, 999.0], [909.663086, 110.0], [909.950684, 390.0], [910.104126, 120.0], [910.238281, 549.0], [910.645874, 979.0], [910.679382, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 232.1104 Da; putative annotation: N/A; putative formula: C7H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:2157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352843", "EXTRACTSCAN": "31304", "SCANS": "31304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9854300000-85d913eac657c515ca5c"}, "peaks": [[57.033501, 232.0], [59.012901, 383.0], [71.012703, 200.0], [72.992203, 339.0], [73.028603, 517.0], [75.007797, 197.0], [83.0494, 127.0], [85.028297, 184.0], [87.007698, 415.0], [97.028801, 192.0], [99.007797, 190.0], [101.023399, 171.0], [107.049202, 151.0], [109.065102, 144.0], [110.024002, 139.0], [111.008003, 139.0], [111.044197, 150.0], [125.0233, 166.0], [125.060204, 231.0], [126.276299, 120.0], [135.045197, 151.0], [147.080597, 137.0], [163.075607, 181.0], [177.091507, 190.0], [187.111206, 175.0], [189.0923, 204.0], [198.067398, 142.0], [199.113205, 166.0], [203.107697, 155.0], [215.107803, 175.0], [217.086502, 199.0], [217.122696, 166.0], [225.815399, 252.0], [229.088196, 160.0], [231.101395, 175.0], [247.098801, 185.0], [271.134308, 148.0], [277.144287, 138.0], [289.143188, 135.0], [303.122711, 191.0], [303.157196, 136.0], [305.103302, 124.0], [327.206207, 118.0], [333.096313, 148.0], [347.149902, 131.0], [363.144012, 194.0], [365.119995, 163.0], [365.164795, 270.0], [377.123688, 154.0], [409.153809, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 272.1053 Da; putative annotation: N/A; putative formula: C9H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352844", "EXTRACTSCAN": "31305", "SCANS": "31305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9821300000-9c3e782e80a42a23b244"}, "peaks": [[57.033699, 178.0], [59.012798, 432.0], [69.033798, 119.0], [71.013, 174.0], [72.992203, 430.0], [73.028603, 306.0], [75.007698, 231.0], [83.013, 148.0], [83.049301, 149.0], [85.028503, 239.0], [87.007896, 259.0], [87.044197, 116.0], [97.028603, 261.0], [99.007896, 166.0], [99.044197, 197.0], [101.023697, 183.0], [107.049103, 151.0], [109.028702, 138.0], [109.065002, 130.0], [110.023804, 146.0], [111.044403, 106.0], [113.023499, 169.0], [116.927696, 116.0], [121.065498, 158.0], [123.044701, 163.0], [125.023201, 150.0], [125.059303, 140.0], [127.039497, 104.0], [137.060303, 195.0], [139.038895, 110.0], [149.060104, 151.0], [151.075806, 149.0], [153.054398, 160.0], [163.076202, 135.0], [177.055298, 122.0], [177.091705, 119.0], [191.071304, 131.0], [205.087402, 125.0], [219.175095, 345.0], [219.202393, 260.0], [229.1241, 119.0], [271.099915, 120.0], [303.129303, 144.0], [303.164001, 142.0], [315.125885, 105.0], [329.139496, 108.0], [363.142609, 112.0], [389.125305, 130.0], [421.19339, 174.0], [467.154694, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 194.2035 Da; putative annotation: N/A; putative formula: C14H26)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E34_NEG:scan:6888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352845", "EXTRACTSCAN": "31306", "SCANS": "31306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-1009300000-82d0db6c82a7eb367a48"}, "peaks": [[52.617001, 20.0], [63.842899, 17.0], [69.2976, 88.0], [69.302002, 71.0], [71.144203, 18.0], [71.575104, 16.0], [73.064697, 19.0], [91.8423, 20.0], [96.777199, 36.0], [96.782097, 21.0], [97.248299, 17.0], [104.436203, 19.0], [107.973198, 18.0], [125.058899, 20.0], [165.018204, 31.0], [173.095795, 39.0], [231.168304, 22.0], [247.062195, 27.0], [249.077606, 89.0], [271.2453, 19.0], [327.268494, 46.0], [341.28479, 168.0], [343.299896, 137.0], [353.285187, 114.0], [355.3013, 40.0], [357.27771, 29.0], [371.246307, 32.0], [371.294708, 999.0], [371.366791, 23.0], [381.278992, 35.0], [387.179504, 24.0], [399.177185, 38.0], [399.286591, 461.0], [399.327698, 68.0], [430.15451, 27.0], [443.206512, 325.0], [443.278595, 399.0], [443.327911, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 1290.6465 Da; putative annotation: N/A; putative formula: C62H98O28)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1631.760000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C2_RC2_01_8476:scan:349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352846", "EXTRACTSCAN": "31307", "SCANS": "31307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0622209120-b3e279ecb9565847b5b9"}, "peaks": [[85.0299, 31.0], [89.026299, 73.0], [101.024597, 62.0], [113.024597, 213.0], [119.035797, 29.0], [125.0243, 32.0], [127.040298, 105.0], [131.035202, 262.0], [137.024796, 16.0], [143.036301, 99.0], [149.045303, 134.0], [161.045807, 128.0], [173.044006, 25.0], [179.056107, 117.0], [191.056595, 57.0], [205.074097, 58.0], [215.057999, 17.0], [221.069199, 43.0], [233.068695, 31.0], [263.078705, 130.0], [281.086212, 101.0], [289.091888, 18.0], [307.101715, 37.0], [323.098602, 108.0], [337.115906, 149.0], [349.115204, 25.0], [367.12619, 160.0], [368.127014, 29.0], [391.130188, 24.0], [469.159607, 182.0], [481.158112, 40.0], [499.167908, 201.0], [500.167206, 17.0], [527.162292, 42.0], [571.188782, 60.0], [589.203125, 22.0], [601.192078, 27.0], [631.210327, 999.0], [632.212219, 178.0], [633.223877, 27.0], [703.447815, 32.0], [733.24762, 209.0], [734.236511, 41.0], [765.440125, 86.0], [766.448486, 16.0], [835.488281, 18.0], [897.483582, 341.0], [898.490173, 98.0], [899.493591, 22.0], [1631.730225, 550.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 970.556 Da; putative annotation: N/A; putative formula: C41H74N14O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1149.610000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_GE12_01_8235:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352847", "EXTRACTSCAN": "31308", "SCANS": "31308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-98a4a1c87c261089696a"}, "peaks": [[71.014, 33.0], [73.0261, 23.0], [81.032799, 23.0], [85.029099, 73.0], [89.024902, 82.0], [89.083702, 18.0], [99.0084, 38.0], [99.043404, 34.0], [101.022697, 259.0], [113.023697, 232.0], [115.038696, 38.0], [119.035103, 135.0], [125.024902, 59.0], [127.040199, 155.0], [131.032898, 23.0], [141.056107, 21.0], [143.033997, 133.0], [149.041199, 29.0], [151.039597, 18.0], [161.044098, 160.0], [166.062393, 17.0], [179.055801, 84.0], [187.048492, 30.0], [205.068497, 114.0], [206.071701, 32.0], [208.982697, 16.0], [219.084503, 18.0], [229.009003, 19.0], [229.043594, 19.0], [247.080002, 69.0], [289.091003, 77.0], [301.050598, 16.0], [307.102509, 28.0], [331.104706, 17.0], [487.340912, 22.0], [487.366211, 27.0], [487.411194, 17.0], [531.353394, 23.0], [633.429688, 105.0], [795.491028, 154.0], [795.577393, 16.0], [939.543579, 49.0], [940.563904, 27.0], [941.499878, 19.0], [941.555481, 67.0], [942.536072, 37.0], [957.527527, 38.0], [1103.600708, 999.0], [1104.604248, 431.0], [1105.617188, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribulose 5-phosphate (delta mass: 71.0381 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS951:KV-010:scan:2771", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352848", "EXTRACTSCAN": "31309", "SCANS": "31309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9771000000-35c6f087a888d9242240"}, "peaks": [[59.013699, 999.0], [71.013802, 79.0], [72.992996, 76.0], [75.008698, 54.0], [78.959, 793.0], [83.050201, 55.0], [88.040298, 53.0], [96.969498, 835.0], [102.0196, 57.0], [111.081398, 69.0], [113.0243, 63.0], [115.003601, 105.0], [117.004402, 56.0], [125.097099, 182.0], [128.035202, 50.0], [130.050995, 80.0], [134.047104, 54.0], [138.980194, 61.0], [144.066696, 49.0], [157.035706, 55.0], [159.014999, 882.0], [173.081894, 130.0], [174.992401, 86.0], [175.001297, 79.0], [184.134293, 87.0], [186.113602, 174.0], [187.097794, 53.0], [194.155106, 65.0], [195.139206, 70.0], [201.025604, 561.0], [202.026093, 48.0], [203.023193, 84.0], [211.133896, 42.0], [212.165695, 106.0], [217.003006, 132.0], [237.222504, 111.0], [238.108597, 58.0], [238.144897, 150.0], [238.181396, 124.0], [239.128998, 96.0], [239.165405, 132.0], [256.155487, 331.0], [256.191895, 203.0], [257.175812, 53.0], [281.212402, 112.0], [282.171295, 73.0], [299.222992, 114.0], [299.259186, 49.0], [300.145508, 132.0], [300.181885, 288.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 322.1267 Da; putative annotation: N/A; putative formula: C16H23N2OPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:331", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352849", "EXTRACTSCAN": "31310", "SCANS": "31310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mrj-9300010000-c65caed974b01124ceb6"}, "peaks": [[50.091, 142.0], [59.012798, 740.0], [67.594002, 175.0], [71.012901, 607.0], [75.007698, 376.0], [85.028503, 571.0], [87.007698, 296.0], [89.0233, 431.0], [96.959099, 985.0], [99.007599, 307.0], [101.0233, 501.0], [113.023697, 999.0], [123.3964, 140.0], [124.652397, 136.0], [175.022705, 163.0], [225.657303, 337.0], [341.122009, 165.0], [341.171997, 143.0], [454.437286, 160.0], [515.163574, 656.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 178.173 Da; putative annotation: N/A; putative formula: C13H22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC63:scan:588", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352850", "EXTRACTSCAN": "31311", "SCANS": "31311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w4i-4903000000-b21926862b3e33df4520"}, "peaks": [[52.455101, 80.0], [58.660999, 83.0], [59.0121, 129.0], [60.914001, 81.0], [71.012199, 168.0], [73.027901, 174.0], [78.787201, 86.0], [85.027802, 463.0], [99.923897, 147.0], [101.097, 92.0], [103.686897, 97.0], [113.022797, 696.0], [118.767502, 96.0], [130.962097, 110.0], [143.070099, 157.0], [158.465805, 109.0], [175.024002, 132.0], [177.127701, 999.0], [197.071503, 131.0], [205.107697, 199.0], [240.392395, 91.0], [353.164093, 729.0], [353.200287, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 55.9926 Da; putative annotation: N/A; putative formula: CHN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_7_T10_NEG:scan:4856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352851", "EXTRACTSCAN": "31312", "SCANS": "31312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9600000000-437b0b288bef15f3481f"}, "peaks": [[59.012501, 180.0], [59.012901, 385.0], [59.013302, 456.0], [59.013699, 323.0], [59.014198, 146.0], [71.011803, 159.0], [71.012398, 469.0], [71.012901, 804.0], [71.013496, 999.0], [71.014099, 737.0], [71.014603, 409.0], [71.015198, 109.0], [72.991997, 138.0], [72.992599, 178.0], [72.993202, 164.0], [72.993797, 105.0], [83.012703, 113.0], [83.013397, 145.0], [83.014099, 138.0], [89.023102, 173.0], [89.023903, 251.0], [89.024696, 253.0], [89.025497, 178.0], [97.006798, 103.0], [101.021797, 128.0], [101.022697, 349.0], [101.023697, 587.0], [101.024696, 665.0], [101.025597, 455.0], [101.026604, 232.0], [113.021698, 145.0], [113.022903, 323.0], [113.024002, 473.0], [113.025101, 419.0], [113.026299, 249.0], [119.033302, 168.0], [119.0345, 218.0], [119.035698, 203.0], [119.037003, 135.0], [133.471802, 110.0], [147.445602, 114.0], [208.186005, 104.0], [208.188904, 127.0], [208.191696, 103.0], [326.953186, 112.0], [389.298401, 122.0], [389.305603, 127.0], [523.314209, 117.0], [523.3255, 144.0], [523.336914, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 607.418 Da; putative annotation: N/A; putative formula: C45H53N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "786.474000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:918_SPC-WM_n:scan:5548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352852", "EXTRACTSCAN": "31313", "SCANS": "31313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-4791100000-256364c6bcc2b5d3ed66"}, "peaks": [[76.468102, 34.0], [78.958397, 148.0], [84.966698, 34.0], [89.023598, 419.0], [101.023598, 415.0], [113.023499, 203.0], [119.034103, 136.0], [143.034698, 56.0], [152.995193, 305.0], [161.044403, 51.0], [186.641296, 37.0], [212.498795, 260.0], [215.722504, 38.0], [227.7612, 34.0], [259.270294, 40.0], [281.248596, 999.0], [283.264099, 42.0], [305.024597, 57.0], [305.058197, 36.0], [307.261993, 37.0], [308.269196, 36.0], [403.26239, 38.0], [417.241791, 151.0], [435.248688, 68.0], [578.550415, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 40.0677 Da; putative annotation: N/A; putative formula: C4H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_D8:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352853", "EXTRACTSCAN": "31314", "SCANS": "31314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074r-4900000000-676b254678c50066ace8"}, "peaks": [[51.1535, 117.0], [59.013199, 443.0], [73.029099, 671.0], [75.008301, 348.0], [83.049797, 216.0], [87.0084, 292.0], [87.044998, 141.0], [92.564301, 111.0], [93.422401, 120.0], [101.5019, 127.0], [109.0662, 208.0], [111.081703, 999.0], [111.686996, 129.0], [116.9291, 167.0], [117.929703, 119.0], [127.076302, 178.0], [137.097198, 316.0], [138.928604, 138.0], [141.092194, 174.0], [143.1082, 231.0], [153.091797, 136.0], [155.108093, 604.0], [157.087906, 146.0], [171.1026, 198.0], [174.918106, 526.0], [175.097397, 167.0], [177.031601, 128.0], [185.622406, 125.0], [189.110397, 127.0], [199.098297, 153.0], [199.850906, 156.0], [217.054199, 134.0], [217.108597, 427.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 176.0845 Da; putative annotation: N/A; putative formula: C11H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S57_neg_2:scan:934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352854", "EXTRACTSCAN": "31315", "SCANS": "31315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9613000000-d6b4bf30c360475c5780"}, "peaks": [[52.4683, 157.0], [57.0336, 222.0], [59.012901, 429.0], [69.033302, 161.0], [71.012901, 205.0], [73.028397, 227.0], [78.917702, 195.0], [78.984901, 161.0], [79.956398, 306.0], [80.964302, 782.0], [83.049103, 159.0], [85.028603, 539.0], [87.007698, 619.0], [87.044296, 243.0], [89.023201, 210.0], [95.049698, 232.0], [96.959, 352.0], [97.028503, 158.0], [99.044296, 384.0], [101.023499, 232.0], [108.158203, 149.0], [113.023697, 308.0], [113.060303, 194.0], [115.039001, 208.0], [121.065598, 165.0], [123.044098, 242.0], [125.023697, 197.0], [125.059303, 350.0], [126.903999, 176.0], [137.059601, 230.0], [139.039307, 169.0], [151.039001, 259.0], [151.076508, 161.0], [153.054993, 195.0], [165.0914, 216.0], [167.070999, 183.0], [179.071503, 172.0], [181.050797, 168.0], [189.092102, 154.0], [193.087296, 185.0], [219.100998, 156.0], [219.216293, 297.0], [219.240906, 362.0], [233.120499, 144.0], [255.080505, 151.0], [325.069489, 148.0], [341.161713, 195.0], [343.125488, 149.0], [387.116913, 999.0], [387.160889, 588.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 288.9549 Da; putative annotation: N/A; putative formula: C10H3N5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_6NEG:scan:5693", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352855", "EXTRACTSCAN": "31316", "SCANS": "31316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4510900000-9d0e4661ac27901f494e"}, "peaks": [[59.422199, 39.0], [62.188999, 34.0], [71.014099, 63.0], [75.009102, 155.0], [83.014397, 38.0], [85.030197, 545.0], [86.033401, 115.0], [87.009201, 49.0], [95.014397, 142.0], [96.960899, 44.0], [99.009399, 141.0], [113.021202, 54.0], [113.025398, 828.0], [113.529999, 44.0], [114.028801, 261.0], [117.020401, 45.0], [122.986099, 45.0], [129.020203, 54.0], [139.928497, 34.0], [152.437195, 33.0], [152.658096, 39.0], [164.178101, 37.0], [175.026398, 142.0], [176.029694, 74.0], [182.8564, 40.0], [186.162201, 40.0], [204.953903, 35.0], [223.174393, 43.0], [241.183304, 214.0], [272.507385, 35.0], [286.946991, 45.0], [287.949402, 89.0], [320.793488, 41.0], [363.74231, 39.0], [395.193604, 44.0], [419.357086, 245.0], [419.394012, 94.0], [445.301208, 44.0], [445.337494, 67.0], [463.296997, 999.0], [463.347412, 565.0], [463.383209, 76.0], [463.984314, 185.0], [464.305603, 317.0], [464.350403, 113.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose 1-phosphate (delta mass: 161.1881 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "420.211000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Sept_m16:scan:100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352856", "EXTRACTSCAN": "31317", "SCANS": "31317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9510000000-6ed7f9adf81e561ac455"}, "peaks": [[59.008701, 16.0], [70.305901, 14.0], [71.0084, 18.0], [73.035698, 16.0], [78.954803, 387.0], [79.953102, 57.0], [83.021301, 12.0], [87.006104, 19.0], [88.037598, 53.0], [89.021599, 999.0], [90.025398, 26.0], [92.9263, 32.0], [94.923599, 23.0], [96.958801, 17.0], [96.968697, 301.0], [98.023804, 12.0], [102.054901, 14.0], [110.984299, 75.0], [113.034599, 75.0], [124.0065, 531.0], [126.002098, 26.0], [127.050102, 15.0], [128.034302, 19.0], [130.061295, 51.0], [130.086502, 18.0], [131.081696, 21.0], [135.030396, 51.0], [138.979095, 12.0], [142.0495, 12.0], [144.113297, 15.0], [145.061096, 13.0], [145.097198, 32.0], [146.044693, 19.0], [151.025406, 26.0], [166.017105, 23.0], [168.026001, 24.0], [181.9655, 22.0], [184.108398, 55.0], [185.020996, 12.0], [198.124496, 29.0], [214.048599, 13.0], [241.011597, 20.0], [256.049194, 13.0], [259.022095, 92.0], [267.074097, 16.0], [269.161804, 17.0], [273.038208, 125.0], [286.060089, 22.0], [330.178314, 45.0], [344.194397, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cotarnine Chloride (delta mass: 142.2455 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "414.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:Blank4-1:scan:4353", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352857", "EXTRACTSCAN": "31318", "SCANS": "31318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9330000000-ba04192b8221fde24072"}, "peaks": [[62.200802, 60.0], [70.943497, 60.0], [73.619698, 61.0], [74.383301, 60.0], [79.185204, 62.0], [82.402, 54.0], [86.212097, 56.0], [90.570702, 53.0], [92.926498, 118.0], [92.928001, 999.0], [94.925102, 506.0], [96.921997, 89.0], [99.241302, 69.0], [102.957001, 82.0], [119.1008, 60.0], [119.947098, 66.0], [150.735306, 60.0], [150.886902, 89.0], [152.883896, 102.0], [153.214203, 75.0], [159.254395, 55.0], [161.993805, 87.0], [177.905197, 63.0], [196.729401, 64.0], [208.845306, 196.0], [210.789093, 434.0], [218.874298, 77.0], [290.949799, 69.0], [321.912811, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 164.076 Da; putative annotation: N/A; putative formula: C10H13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352858", "EXTRACTSCAN": "31319", "SCANS": "31319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9413000000-8f6f3ed03953fb9f5b66"}, "peaks": [[53.943298, 103.0], [57.033501, 222.0], [58.4459, 96.0], [59.012901, 453.0], [71.012901, 190.0], [72.781197, 117.0], [72.992203, 507.0], [73.028503, 498.0], [75.007797, 532.0], [78.984802, 108.0], [80.644203, 119.0], [83.013397, 117.0], [83.0494, 132.0], [85.028503, 418.0], [87.007698, 354.0], [87.044197, 230.0], [89.023499, 160.0], [95.0494, 200.0], [97.028198, 222.0], [99.007599, 141.0], [99.044098, 350.0], [101.0233, 234.0], [109.028503, 181.0], [109.064697, 150.0], [111.044197, 268.0], [113.023499, 244.0], [113.059799, 135.0], [115.039398, 118.0], [121.064499, 185.0], [125.023201, 172.0], [127.038498, 155.0], [135.078995, 119.0], [136.703506, 110.0], [137.059998, 237.0], [137.0961, 120.0], [153.055695, 140.0], [163.075607, 130.0], [175.076096, 118.0], [218.815598, 999.0], [313.119904, 133.0], [353.161407, 418.0], [357.1073, 171.0], [389.128815, 799.0], [389.184601, 289.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 630.7026 Da; putative annotation: N/A; putative formula: C45H90)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.759000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:662_SPC-WM_n:scan:6345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352859", "EXTRACTSCAN": "31320", "SCANS": "31320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-595e89ef6e11cc05a79a"}, "peaks": [[83.0131, 52.0], [85.028702, 109.0], [87.008003, 63.0], [89.023598, 999.0], [89.028198, 21.0], [90.027, 74.0], [95.0131, 56.0], [97.028702, 12.0], [99.008003, 16.0], [101.023598, 929.0], [101.0298, 17.0], [102.027, 84.0], [113.023697, 462.0], [114.027, 57.0], [119.034203, 198.0], [120.037697, 15.0], [125.023804, 14.0], [131.034195, 46.0], [143.034195, 60.0], [149.044907, 18.0], [161.044907, 69.0], [179.055496, 23.0], [237.222107, 24.0], [238.225998, 14.0], [263.238403, 29.0], [264.240509, 15.0], [305.047394, 18.0], [347.3302, 13.0], [348.336792, 16.0], [364.358093, 27.0], [365.341003, 50.0], [366.346008, 48.0], [390.374115, 59.0], [391.377686, 71.0], [406.365387, 12.0], [407.373596, 16.0], [599.592712, 16.0], [615.592712, 14.0], [617.611511, 20.0], [629.597778, 12.0], [646.611328, 16.0], [647.61792, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 91.0421 Da; putative annotation: N/A; putative formula: C6H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Pre:scan:7271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352860", "EXTRACTSCAN": "31321", "SCANS": "31321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3290000000-896ff75f552297ac3d51"}, "peaks": [[50.9888, 80.0], [53.089401, 88.0], [54.653999, 87.0], [56.399601, 93.0], [62.076099, 85.0], [62.4921, 86.0], [64.749802, 119.0], [65.960899, 84.0], [67.759598, 109.0], [71.262604, 100.0], [75.254501, 96.0], [75.486298, 115.0], [76.3853, 98.0], [83.1931, 95.0], [87.311203, 113.0], [104.5569, 99.0], [108.045601, 106.0], [116.946602, 101.0], [132.504105, 112.0], [136.040497, 129.0], [136.077194, 294.0], [177.019897, 101.0], [197.085403, 113.0], [211.632996, 107.0], [212.108597, 467.0], [213.112198, 114.0], [225.067093, 231.0], [226.074997, 379.0], [230.118805, 236.0], [240.090805, 487.0], [255.113693, 999.0], [256.11731, 155.0], [258.100403, 174.0], [269.957001, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 604.1448 Da; putative annotation: N/A; putative formula: C30H28N4O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-1-Neg_01_5813:scan:2595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352861", "EXTRACTSCAN": "31322", "SCANS": "31322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004m-1952270100-70f0650f1129cac6049f"}, "peaks": [[95.014603, 66.0], [96.959602, 124.0], [99.008698, 81.0], [101.0243, 135.0], [112.987198, 58.0], [113.0243, 229.0], [129.020004, 91.0], [134.037598, 57.0], [151.041794, 68.0], [163.042603, 158.0], [175.024597, 138.0], [179.035004, 58.0], [193.051605, 824.0], [194.054398, 62.0], [201.039398, 69.0], [236.065002, 66.0], [249.060898, 46.0], [269.023285, 38.0], [269.0448, 364.0], [270.051605, 114.0], [272.048889, 64.0], [273.054901, 57.0], [273.152588, 40.0], [277.053314, 65.0], [289.128296, 82.0], [299.055603, 91.0], [300.06189, 52.0], [321.772491, 45.0], [333.048096, 215.0], [334.052887, 46.0], [369.085785, 61.0], [424.987, 43.0], [439.053009, 53.0], [466.107086, 43.0], [497.096008, 250.0], [498.101196, 156.0], [509.099396, 59.0], [527.106201, 999.0], [527.331604, 62.0], [527.429688, 45.0], [528.113892, 241.0], [528.669373, 39.0], [564.138184, 42.0], [581.801392, 44.0], [677.663391, 43.0], [680.216125, 40.0], [681.203613, 40.0], [796.697571, 57.0], [797.113586, 77.0], [797.160095, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 188.1569 Da; putative annotation: N/A; putative formula: C14H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ74_neg_1:scan:3996", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352862", "EXTRACTSCAN": "31323", "SCANS": "31323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-5195000000-9f9a9de60511f2e32ced"}, "peaks": [[56.860001, 60.0], [59.012798, 999.0], [71.012901, 127.0], [71.049004, 77.0], [78.9179, 135.0], [80.915901, 140.0], [86.922302, 59.0], [96.959, 98.0], [100.418503, 54.0], [165.298996, 57.0], [166.991898, 92.0], [169.102798, 67.0], [193.008499, 139.0], [193.123703, 82.0], [204.988297, 116.0], [205.160095, 164.0], [213.013199, 77.0], [219.235703, 428.0], [231.175995, 58.0], [232.983505, 127.0], [249.186707, 176.0], [256.983612, 120.0], [261.150513, 74.0], [275.201385, 133.0], [276.98819, 72.0], [277.181488, 377.0], [289.556091, 57.0], [293.17749, 169.0], [293.212891, 618.0], [303.168488, 62.0], [305.139709, 61.0], [316.983704, 82.0], [337.128693, 101.0], [337.165009, 411.0], [337.202606, 922.0], [337.246399, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:BML00045 9-methoxy-2,2-dimethyl-6-hydro-2H-pyrano[5,6-c]quinolin-5-one (delta mass: 391.3731 Da; putative annotation: N/A; putative formula: C23H45N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_48:scan:14570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352863", "EXTRACTSCAN": "31324", "SCANS": "31324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-0090005000-1b554359e67927640f3e"}, "peaks": [[255.231094, 751.0], [256.099915, 152.0], [256.237305, 892.0], [408.246307, 130.0], [647.468323, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 306.6675 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.703000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-B-CC:scan:7777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352864", "EXTRACTSCAN": "31325", "SCANS": "31325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-6900100000-707e3c7d4fe59e42c594"}, "peaks": [[59.012299, 199.0], [59.066799, 94.0], [66.302498, 75.0], [72.9916, 592.0], [75.007202, 418.0], [85.027901, 351.0], [85.257004, 86.0], [92.106903, 104.0], [92.111504, 126.0], [95.012703, 124.0], [100.986603, 395.0], [103.002403, 924.0], [109.238701, 84.0], [113.023102, 999.0], [116.981903, 126.0], [123.306503, 80.0], [124.158096, 82.0], [175.024307, 162.0], [193.035294, 105.0], [208.242706, 106.0], [439.322601, 185.0], [465.898285, 91.0], [495.50119, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[3-(2-Carboxyethyl)-4-methylpyrrol-2-methylidenyl]-2-indolinone (delta mass: 120.0179 Da; putative annotation: N/A; putative formula: C3H8N2O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_79:scan:12078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352865", "EXTRACTSCAN": "31326", "SCANS": "31326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0093000000-004a9312d388c3f1ee19"}, "peaks": [[196.630295, 74.0], [236.048096, 169.0], [277.095612, 184.0], [278.096313, 999.0], [381.06189, 459.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 178.24 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "681.402000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3652", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352866", "EXTRACTSCAN": "31327", "SCANS": "31327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053v-8619100000-30ad646d03a3e43b7e7e"}, "peaks": [[57.033798, 151.0], [59.012901, 690.0], [61.987301, 60.0], [69.0336, 113.0], [71.012901, 295.0], [72.992104, 251.0], [73.028603, 184.0], [75.007797, 66.0], [85.028397, 272.0], [87.007896, 169.0], [87.044296, 108.0], [89.0233, 144.0], [93.033699, 66.0], [95.012901, 132.0], [97.028503, 132.0], [99.007698, 547.0], [99.0439, 101.0], [101.0233, 189.0], [109.0289, 78.0], [111.007797, 70.0], [112.984703, 59.0], [113.023399, 273.0], [119.049301, 422.0], [123.044296, 60.0], [137.023804, 111.0], [141.018295, 448.0], [145.029099, 112.0], [159.029495, 98.0], [163.0392, 614.0], [257.153412, 68.0], [273.150696, 107.0], [289.144104, 67.0], [291.159912, 422.0], [301.179199, 61.0], [315.196899, 197.0], [321.207214, 129.0], [331.191803, 999.0], [332.195709, 258.0], [333.207001, 307.0], [347.188385, 145.0], [349.202393, 695.0], [350.204895, 154.0], [351.217896, 200.0], [365.201294, 176.0], [366.204498, 69.0], [367.212311, 110.0], [485.160889, 92.0], [489.321106, 451.0], [490.327301, 146.0], [681.401917, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 548.5662 Da; putative annotation: N/A; putative formula: C36H72N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "727.622000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-WM_n:scan:5429", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352867", "EXTRACTSCAN": "31328", "SCANS": "31328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uei-6932000000-6f04cf748279813e4cdc"}, "peaks": [[78.958199, 125.0], [83.012802, 32.0], [85.028702, 100.0], [87.0075, 54.0], [89.017097, 41.0], [89.023499, 999.0], [89.029999, 32.0], [90.026802, 63.0], [95.012703, 59.0], [101.023399, 797.0], [102.026497, 80.0], [113.023399, 404.0], [114.026703, 63.0], [119.033897, 171.0], [120.037201, 24.0], [131.034103, 45.0], [143.033707, 62.0], [152.994995, 274.0], [161.044403, 55.0], [179.054901, 34.0], [215.818298, 29.0], [215.838699, 25.0], [255.233002, 26.0], [261.780487, 19.0], [263.238403, 21.0], [280.453888, 17.0], [281.246887, 125.0], [282.280396, 23.0], [283.263397, 444.0], [284.266998, 41.0], [305.247589, 121.0], [306.250397, 98.0], [307.263885, 127.0], [308.296387, 33.0], [309.273804, 87.0], [325.290894, 24.0], [437.265015, 21.0], [565.537903, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-GLUCOSE (delta mass: 101.0552 Da; putative annotation: N/A; putative formula: C3H7N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352868", "EXTRACTSCAN": "31329", "SCANS": "31329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4790000000-aabf81d8be6725822dae"}, "peaks": [[59.0158, 224.0], [71.016602, 150.0], [71.029198, 102.0], [73.040802, 55.0], [89.024101, 145.0], [89.0336, 31.0], [90.034798, 31.0], [99.045403, 145.0], [100.0532, 49.0], [101.024002, 98.0], [102.0243, 82.0], [113.023598, 241.0], [117.055, 123.0], [118.057297, 53.0], [119.0364, 247.0], [121.040199, 36.0], [178.023895, 237.0], [192.027893, 90.0], [193.046204, 169.0], [193.069901, 45.0], [193.133194, 90.0], [207.010101, 35.0], [208.021606, 47.0], [221.036499, 192.0], [280.115387, 514.0], [280.138611, 81.0], [280.237915, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 108.0577 Da; putative annotation: N/A; putative formula: C7H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352869", "EXTRACTSCAN": "31330", "SCANS": "31330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9724000000-6eb380ec58115598ab97"}, "peaks": [[57.033501, 116.0], [59.012798, 320.0], [64.411499, 73.0], [69.0336, 177.0], [71.012901, 223.0], [72.992104, 332.0], [73.028702, 391.0], [75.007698, 310.0], [78.950203, 85.0], [81.0336, 106.0], [83.049301, 112.0], [85.028397, 346.0], [87.007698, 255.0], [87.044098, 182.0], [89.0233, 109.0], [97.028801, 94.0], [97.064796, 96.0], [99.044098, 200.0], [101.023499, 218.0], [109.028503, 102.0], [109.064697, 102.0], [111.043701, 184.0], [113.023598, 138.0], [113.0597, 124.0], [114.974403, 78.0], [115.039299, 130.0], [123.044403, 205.0], [125.023201, 152.0], [125.060303, 195.0], [127.039101, 156.0], [129.055099, 141.0], [137.059799, 181.0], [139.074997, 107.0], [141.055206, 140.0], [145.636703, 76.0], [153.055099, 112.0], [158.946198, 73.0], [177.091003, 89.0], [188.108902, 99.0], [219.419693, 445.0], [239.097107, 77.0], [244.218903, 72.0], [273.132996, 110.0], [275.105194, 243.0], [275.139587, 114.0], [283.124908, 98.0], [301.091187, 158.0], [301.127808, 196.0], [319.098114, 589.0], [319.138092, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 285.1053 Da; putative annotation: N/A; putative formula: C14H15N5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089731:Spool_MS2_NEG:scan:6480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352870", "EXTRACTSCAN": "31331", "SCANS": "31331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-5900000000-5dce13960c145283d81c"}, "peaks": [[59.0135, 123.0], [71.014, 165.0], [72.008904, 201.0], [72.348999, 82.0], [73.906403, 71.0], [74.024597, 269.0], [85.028999, 110.0], [94.640602, 81.0], [101.024101, 75.0], [104.035202, 999.0], [113.0242, 346.0], [139.117996, 75.0], [159.708099, 77.0], [161.044998, 166.0], [304.729797, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 549.4416 Da; putative annotation: N/A; putative formula: C32H60N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:5490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352871", "EXTRACTSCAN": "31332", "SCANS": "31332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05r0-9610201000-d619584ce4938798883b"}, "peaks": [[57.033501, 148.0], [57.660301, 143.0], [59.012798, 500.0], [60.459099, 165.0], [61.987301, 262.0], [62.808899, 154.0], [62.823502, 158.0], [66.756798, 155.0], [69.026703, 142.0], [71.012703, 652.0], [72.992203, 229.0], [74.4729, 195.0], [75.007797, 483.0], [78.9179, 452.0], [80.915901, 485.0], [80.964203, 219.0], [85.028503, 456.0], [87.007896, 250.0], [89.023399, 350.0], [99.007599, 239.0], [99.044098, 153.0], [99.924896, 204.0], [101.023399, 179.0], [102.326797, 155.0], [103.0755, 172.0], [110.666199, 144.0], [112.424202, 177.0], [113.023804, 669.0], [115.919998, 207.0], [116.927597, 626.0], [126.904198, 999.0], [154.995407, 696.0], [175.024506, 183.0], [176.266006, 159.0], [215.1651, 508.0], [218.691895, 140.0], [222.345703, 146.0], [261.201599, 150.0], [303.507996, 282.0], [322.942413, 159.0], [371.386414, 145.0], [458.312286, 909.0], [459.317596, 188.0], [498.306, 337.0], [499.203491, 156.0], [542.297424, 209.0], [556.355896, 157.0], [603.213928, 172.0], [665.444275, 158.0], [674.486511, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 241.1165 Da; putative annotation: N/A; putative formula: C11H20N3O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:3062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352872", "EXTRACTSCAN": "31333", "SCANS": "31333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-0908000000-90d3cfc87c8baa8102e5"}, "peaks": [[60.1861, 10.0], [60.756599, 11.0], [64.275398, 11.0], [66.018898, 10.0], [66.678703, 11.0], [75.7537, 14.0], [77.798798, 12.0], [80.454803, 11.0], [89.546402, 11.0], [89.879204, 12.0], [103.565498, 11.0], [104.493301, 13.0], [107.012703, 37.0], [108.0205, 33.0], [124.015198, 29.0], [136.015396, 109.0], [138.9272, 13.0], [151.002701, 33.0], [152.010696, 84.0], [164.010498, 575.0], [166.753799, 17.0], [177.018204, 13.0], [195.848694, 11.0], [196.000793, 176.0], [297.076599, 23.0], [309.076691, 63.0], [352.132385, 35.0], [367.154999, 999.0], [411.143799, 22.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 402.2259 Da; putative annotation: N/A; putative formula: C23H35N2PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.271000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:GXYL3-NEG:scan:13972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352873", "EXTRACTSCAN": "31334", "SCANS": "31334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-9301040000-8493223179d5547eb247"}, "peaks": [[57.032799, 67.0], [59.012402, 207.0], [61.9869, 887.0], [69.330101, 67.0], [71.012398, 312.0], [73.028198, 104.0], [76.419701, 73.0], [78.454903, 68.0], [83.012398, 168.0], [85.028, 204.0], [87.007202, 102.0], [87.123001, 73.0], [89.023003, 196.0], [92.178398, 145.0], [101.023399, 430.0], [103.526802, 64.0], [112.984398, 138.0], [113.023201, 134.0], [146.964294, 126.0], [148.0979, 78.0], [157.010605, 88.0], [161.045502, 93.0], [233.029999, 73.0], [240.285904, 81.0], [371.207306, 331.0], [517.265991, 999.0], [518.26947, 269.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 502.2866 Da; putative annotation: N/A; putative formula: C28H42N2O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "651.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:9604", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352874", "EXTRACTSCAN": "31335", "SCANS": "31335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-2500960000-13cedb035ec28f086e79"}, "peaks": [[54.334801, 10.0], [55.0177, 16.0], [57.033199, 19.0], [59.012402, 77.0], [71.012299, 94.0], [73.027901, 24.0], [74.003197, 10.0], [78.957298, 63.0], [83.012199, 12.0], [84.514603, 11.0], [85.027802, 114.0], [95.0121, 13.0], [97.028297, 17.0], [99.006798, 12.0], [101.022797, 79.0], [109.064102, 12.0], [113.022697, 482.0], [114.221901, 11.0], [116.970596, 14.0], [125.150902, 15.0], [141.015503, 34.0], [143.033203, 34.0], [152.994003, 86.0], [157.085495, 19.0], [171.101196, 66.0], [187.096207, 15.0], [224.009995, 11.0], [225.112305, 11.0], [237.069, 12.0], [342.079102, 10.0], [381.238312, 14.0], [407.216614, 16.0], [407.277313, 274.0], [408.281494, 13.0], [409.233093, 30.0], [411.247589, 26.0], [427.243195, 81.0], [429.258789, 999.0], [430.263489, 55.0], [473.247009, 55.0], [501.282593, 77.0], [543.293274, 24.0], [569.328796, 91.0], [591.311401, 801.0], [592.316528, 52.0], [651.330383, 25.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"methyl 8,9-dimethoxy-2,4-dimethyl-5-oxo-6-hydropyridino[3,4-c]quinolinecarboxy late CollisionEnergy:102040\"\" (delta mass: 198.057 Da; putative annotation: N/A; putative formula: C7H10N4OS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-37_NEG:scan:1193", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352875", "EXTRACTSCAN": "31336", "SCANS": "31336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-0009000000-aa4acfa0b29be0880494"}, "peaks": [[167.035706, 57.0], [197.046097, 82.0], [227.093399, 32.0], [296.05249, 16.0], [311.076508, 732.0], [326.065796, 25.0], [341.089996, 999.0], [377.161011, 213.0], [479.161713, 26.0], [521.170105, 51.0], [524.155212, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 203.065 Da; putative annotation: N/A; putative formula: C7H14N3PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:3547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352876", "EXTRACTSCAN": "31337", "SCANS": "31337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2319200000-fb6159c144cb7d58d0d3"}, "peaks": [[57.033298, 45.0], [59.012798, 55.0], [68.994698, 124.0], [71.049301, 23.0], [73.028503, 23.0], [83.049202, 24.0], [85.064796, 19.0], [87.044098, 23.0], [99.007599, 186.0], [109.028702, 29.0], [111.080399, 18.0], [112.984596, 305.0], [113.059799, 20.0], [125.096199, 19.0], [130.086502, 138.0], [137.023605, 49.0], [137.096298, 29.0], [139.075302, 20.0], [190.026306, 39.0], [218.0215, 171.0], [219.027802, 24.0], [219.489197, 23.0], [229.122894, 20.0], [245.037903, 24.0], [266.986694, 20.0], [278.986115, 37.0], [289.052307, 27.0], [298.993408, 24.0], [316.984497, 30.0], [319.062897, 34.0], [333.243988, 19.0], [340.986115, 27.0], [347.056091, 24.0], [349.10849, 122.0], [350.113312, 34.0], [354.206604, 61.0], [355.208496, 23.0], [359.261414, 24.0], [361.071106, 24.0], [362.07959, 26.0], [377.102997, 999.0], [377.224609, 39.0], [377.272797, 37.0], [378.107086, 277.0], [379.11499, 56.0], [379.239685, 19.0], [385.129303, 76.0], [386.133789, 20.0], [421.094391, 355.0], [421.262512, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 50.0314 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ61_neg_1:scan:1778", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352877", "EXTRACTSCAN": "31338", "SCANS": "31338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-9610020000-be5d749112a19a77f001"}, "peaks": [[54.834801, 160.0], [57.0336, 316.0], [59.012798, 658.0], [67.035698, 140.0], [69.0336, 269.0], [71.012802, 230.0], [72.992104, 511.0], [73.0289, 207.0], [73.659698, 206.0], [79.956398, 301.0], [80.964302, 170.0], [83.049103, 361.0], [84.0047, 164.0], [85.028702, 393.0], [87.007599, 477.0], [95.048798, 202.0], [96.959, 429.0], [97.028297, 284.0], [99.007896, 193.0], [100.237099, 149.0], [101.023201, 179.0], [101.060402, 201.0], [111.044403, 205.0], [113.023598, 271.0], [116.927696, 821.0], [125.060097, 214.0], [126.904297, 465.0], [128.837601, 152.0], [137.059601, 277.0], [139.075699, 186.0], [139.3508, 165.0], [151.075699, 236.0], [163.110397, 164.0], [177.055298, 203.0], [177.091507, 218.0], [191.106293, 163.0], [219.458405, 999.0], [303.144806, 253.0], [491.193787, 209.0], [509.194794, 174.0], [535.166687, 171.0], [553.195129, 952.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 547.6593 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "726.715000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SPC-WM_n:scan:5287", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352878", "EXTRACTSCAN": "31339", "SCANS": "31339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-114r-6933000000-998e9c271a6579896996"}, "peaks": [[78.958298, 105.0], [83.013199, 33.0], [83.550697, 25.0], [85.028702, 64.0], [85.461502, 27.0], [87.007896, 57.0], [89.023598, 999.0], [95.012802, 41.0], [101.023697, 871.0], [103.713402, 26.0], [113.023697, 485.0], [119.034203, 218.0], [131.034195, 38.0], [143.033997, 53.0], [152.995193, 211.0], [161.045197, 70.0], [215.717804, 49.0], [215.738205, 51.0], [263.242096, 35.0], [279.23291, 31.0], [281.248108, 127.0], [283.264313, 326.0], [284.268188, 89.0], [305.043701, 57.0], [305.248413, 484.0], [306.252197, 125.0], [307.259796, 95.0], [308.297302, 91.0], [564.536926, 139.0], [618.049377, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 102.0317 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E11:scan:137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352879", "EXTRACTSCAN": "31340", "SCANS": "31340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3900000000-cc39510fcb7f816b98ee"}, "peaks": [[53.5947, 61.0], [57.034, 125.0], [57.549099, 60.0], [59.0131, 271.0], [60.9035, 76.0], [75.008202, 102.0], [83.013397, 314.0], [84.652298, 62.0], [85.029198, 162.0], [91.918404, 83.0], [94.585602, 75.0], [96.969498, 77.0], [101.024498, 86.0], [109.123497, 69.0], [111.008797, 983.0], [112.907898, 71.0], [126.1063, 75.0], [140.680298, 78.0], [145.050903, 999.0], [173.046005, 379.0], [175.025497, 162.0], [180.650497, 77.0], [182.675507, 72.0], [184.350998, 73.0], [199.025299, 498.0], [237.030502, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 507.1629 Da; putative annotation: N/A; putative formula: C30H27N3OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_1_1:scan:2155", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352880", "EXTRACTSCAN": "31341", "SCANS": "31341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0223391000-f33e688115cb8ad2b9e7"}, "peaks": [[59.016201, 25.0], [71.012497, 15.0], [113.024597, 108.0], [141.017197, 44.0], [143.033798, 55.0], [161.046005, 134.0], [179.056396, 160.0], [221.066101, 294.0], [222.071304, 14.0], [263.075287, 119.0], [332.097412, 151.0], [341.10849, 51.0], [383.121002, 495.0], [404.125488, 148.0], [413.137695, 37.0], [434.134094, 192.0], [485.143585, 253.0], [503.168488, 62.0], [515.164673, 438.0], [545.16687, 225.0], [575.172119, 44.0], [580.739502, 22.0], [596.19458, 999.0], [596.6828, 34.0], [624.687195, 34.0], [647.20752, 117.0], [665.208191, 95.0], [668.709717, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 513.4393 Da; putative annotation: N/A; putative formula: C30H59NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.464000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep1:scan:3281", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352881", "EXTRACTSCAN": "31342", "SCANS": "31342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9511008000-21f3620d8ea2745c3090"}, "peaks": [[52.655399, 15.0], [57.033501, 30.0], [59.012699, 79.0], [60.083199, 13.0], [68.9095, 12.0], [71.012901, 274.0], [72.992203, 44.0], [73.028297, 13.0], [73.274498, 13.0], [73.276901, 14.0], [75.007698, 84.0], [76.495399, 33.0], [85.028603, 252.0], [87.007797, 99.0], [89.023499, 91.0], [95.012802, 18.0], [99.007698, 27.0], [113.023804, 444.0], [129.018097, 17.0], [131.034805, 14.0], [136.445602, 13.0], [147.022903, 13.0], [148.167297, 11.0], [157.012802, 20.0], [169.158997, 29.0], [171.102997, 19.0], [175.024399, 32.0], [193.035004, 32.0], [214.108505, 16.0], [215.056702, 13.0], [215.163406, 16.0], [243.637604, 14.0], [254.095993, 14.0], [255.232498, 16.0], [291.495087, 13.0], [296.259796, 24.0], [299.043793, 26.0], [303.367798, 142.0], [314.269501, 19.0], [369.426788, 14.0], [386.145905, 14.0], [493.751007, 15.0], [494.423096, 18.0], [512.4328, 77.0], [590.612183, 14.0], [670.454285, 37.0], [688.468079, 999.0], [688.536072, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Camalexin (delta mass: 2.0797 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "201.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088026:DOM_Interlab-LCMS_Lab10_A_Neg_MS2_rep1:scan:1256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352882", "EXTRACTSCAN": "31343", "SCANS": "31343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-fb3370460ef5b1dc63de"}, "peaks": [[156.807907, 240.0], [162.839905, 500.0], [164.836807, 999.0], [166.829803, 157.0], [185.008408, 204.0], [198.975601, 74.0], [199.042603, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 230.0946 Da; putative annotation: N/A; putative formula: C7H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1491", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352883", "EXTRACTSCAN": "31344", "SCANS": "31344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8951300000-43f0bd3944804be0babf"}, "peaks": [[57.033699, 157.0], [59.012798, 433.0], [71.013, 197.0], [72.992203, 399.0], [73.028397, 465.0], [75.007698, 174.0], [81.033699, 151.0], [83.049202, 196.0], [85.028503, 318.0], [87.007698, 363.0], [87.043999, 192.0], [97.028397, 217.0], [99.044403, 250.0], [101.0233, 236.0], [109.028603, 168.0], [111.044197, 170.0], [113.023697, 187.0], [115.039101, 156.0], [121.065102, 168.0], [123.044098, 211.0], [124.039299, 139.0], [125.059799, 182.0], [135.080505, 142.0], [137.060196, 216.0], [138.055206, 146.0], [139.039398, 153.0], [147.081497, 150.0], [149.060394, 152.0], [167.071304, 152.0], [175.076004, 237.0], [175.112595, 182.0], [177.091904, 143.0], [179.070801, 143.0], [187.112, 186.0], [201.0914, 184.0], [203.107407, 185.0], [219.102097, 145.0], [220.302704, 180.0], [220.328506, 270.0], [229.086197, 171.0], [229.122803, 218.0], [231.1017, 168.0], [247.0979, 193.0], [247.134598, 147.0], [289.109192, 166.0], [291.125885, 171.0], [365.16449, 169.0], [367.14151, 245.0], [411.12149, 999.0], [411.170685, 489.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 276.1368 Da; putative annotation: N/A; putative formula: C9H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352884", "EXTRACTSCAN": "31345", "SCANS": "31345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4r-9552200000-354e75291e2cde38499e"}, "peaks": [[57.033699, 161.0], [59.012901, 432.0], [71.013, 175.0], [72.992203, 526.0], [73.028603, 836.0], [75.007896, 262.0], [83.013, 156.0], [83.0494, 214.0], [85.028603, 269.0], [87.007797, 268.0], [87.044403, 251.0], [95.0495, 159.0], [97.0289, 351.0], [99.008003, 225.0], [99.044502, 216.0], [101.023697, 173.0], [109.028702, 169.0], [111.044403, 321.0], [121.064903, 184.0], [123.044998, 223.0], [125.023201, 134.0], [135.0448, 150.0], [137.060104, 304.0], [139.039703, 129.0], [147.0811, 144.0], [167.070999, 165.0], [175.076706, 149.0], [177.055695, 168.0], [189.091599, 140.0], [201.091904, 223.0], [213.092606, 141.0], [215.108307, 152.0], [217.086807, 192.0], [218.545502, 999.0], [229.123001, 153.0], [231.102402, 141.0], [257.119598, 170.0], [257.152893, 144.0], [273.115387, 140.0], [275.128815, 138.0], [289.145294, 208.0], [301.111115, 218.0], [301.146088, 176.0], [303.165405, 220.0], [305.140106, 129.0], [315.159912, 148.0], [317.138092, 157.0], [359.149292, 129.0], [421.149689, 193.0], [453.177094, 932.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 224.0712 Da; putative annotation: N/A; putative formula: C10H13N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_AAM_S1_W1:scan:1248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352885", "EXTRACTSCAN": "31346", "SCANS": "31346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0072-0952000000-3af48f471772ef55939f"}, "peaks": [[59.0163, 180.0], [85.067902, 108.0], [87.009102, 145.0], [94.979103, 114.0], [103.055298, 59.0], [119.052696, 191.0], [123.056396, 86.0], [128.990204, 133.0], [131.071396, 870.0], [139.0448, 184.0], [147.045395, 779.0], [151.025604, 96.0], [152.071106, 192.0], [165.020905, 100.0], [165.054703, 938.0], [165.102997, 50.0], [167.045197, 76.0], [167.087494, 201.0], [168.068298, 101.0], [169.017197, 304.0], [171.034698, 866.0], [175.089294, 155.0], [179.121399, 209.0], [185.017502, 159.0], [187.032501, 160.0], [205.134094, 335.0], [213.125107, 114.0], [221.0755, 116.0], [223.057098, 175.0], [223.141098, 349.0], [225.105392, 117.0], [229.039902, 236.0], [239.095993, 241.0], [243.006104, 121.0], [244.103806, 91.0], [257.029999, 250.0], [297.071411, 336.0], [299.081604, 943.0], [301.095795, 304.0], [329.060394, 141.0], [389.114502, 999.0], [389.199188, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of indole-3-acetonitrile CollisionEnergy:102040 (delta mass: 35.9946 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D189_NEG:scan:5420", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352886", "EXTRACTSCAN": "31347", "SCANS": "31347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-8900000000-aabd5a699a5077bcb15f"}, "peaks": [[56.2421, 85.0], [57.690201, 84.0], [58.805599, 74.0], [62.1647, 93.0], [66.989304, 93.0], [81.182503, 88.0], [83.0131, 113.0], [85.028702, 273.0], [87.008202, 499.0], [97.9786, 87.0], [111.008102, 999.0], [137.050903, 101.0], [159.295898, 88.0], [173.469406, 287.0], [191.018799, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 462.1906 Da; putative annotation: N/A; putative formula: C18H34N6O2S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_3:scan:3730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352887", "EXTRACTSCAN": "31348", "SCANS": "31348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01e9-9520000000-8a881ecd6289a5edcc85"}, "peaks": [[55.018002, 168.0], [59.012901, 279.0], [68.9683, 120.0], [71.012901, 235.0], [72.991798, 170.0], [73.028603, 999.0], [75.008003, 179.0], [78.958, 400.0], [79.956497, 655.0], [80.964401, 880.0], [81.762001, 105.0], [83.013, 156.0], [85.028801, 225.0], [87.007599, 256.0], [87.044197, 241.0], [95.049103, 178.0], [97.028297, 256.0], [97.063904, 117.0], [98.000397, 131.0], [99.007698, 327.0], [99.044296, 165.0], [101.023399, 276.0], [101.285797, 106.0], [109.065399, 115.0], [111.007797, 209.0], [111.043404, 174.0], [113.023201, 196.0], [115.9198, 202.0], [116.927696, 231.0], [125.0233, 255.0], [126.904503, 259.0], [137.060593, 140.0], [139.0392, 238.0], [143.034195, 134.0], [151.039795, 132.0], [151.076096, 141.0], [153.055801, 152.0], [160.841904, 164.0], [161.059494, 113.0], [163.075302, 177.0], [169.050095, 126.0], [177.055099, 223.0], [179.070999, 224.0], [203.069702, 110.0], [218.446503, 684.0], [218.473999, 635.0], [303.159485, 245.0], [359.144287, 124.0], [458.847595, 113.0], [623.220276, 223.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 149.0212 Da; putative annotation: N/A; putative formula: C6H3N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_3LM_BESC-13-Clat-LM_3_Rg80to1200-CE205060-leaf-S1_Run226:scan:2696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352888", "EXTRACTSCAN": "31349", "SCANS": "31349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0932000000-1224141cbad6c1077557"}, "peaks": [[81.034599, 26.0], [83.013901, 22.0], [93.034599, 76.0], [107.013901, 16.0], [107.050301, 52.0], [109.029602, 27.0], [119.050301, 79.0], [121.029602, 410.0], [122.037399, 19.0], [123.045197, 999.0], [124.016602, 46.0], [125.024498, 26.0], [135.008804, 18.0], [135.045197, 48.0], [136.016602, 14.0], [137.024506, 45.0], [149.024506, 13.0], [150.032303, 95.0], [151.003693, 45.0], [151.0401, 39.0], [152.011597, 83.0], [163.003693, 20.0], [164.011505, 13.0], [164.047897, 38.0], [165.019302, 46.0], [166.027206, 56.0], [173.499603, 13.0], [177.019394, 46.0], [178.027206, 35.0], [179.035095, 17.0], [185.061005, 16.0], [186.068604, 15.0], [188.047897, 181.0], [191.035004, 25.0], [192.0065, 43.0], [192.042801, 61.0], [202.078796, 72.0], [203.071396, 101.0], [243.102707, 51.0], [253.050598, 12.0], [254.058304, 23.0], [269.081909, 14.0], [269.118286, 30.0], [285.098114, 18.0], [287.092407, 506.0], [299.092285, 163.0], [313.072296, 37.0], [313.108093, 404.0], [331.082214, 39.0], [331.1185, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 684.321 Da; putative annotation: N/A; putative formula: C44H48N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "895.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:3130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352889", "EXTRACTSCAN": "31350", "SCANS": "31350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9600000340-e24df995c88a58a4edb5"}, "peaks": [[54.959202, 61.0], [55.017601, 67.0], [63.7995, 55.0], [68.931602, 72.0], [68.9347, 110.0], [68.996902, 67.0], [69.033302, 81.0], [71.012497, 284.0], [79.017601, 207.0], [83.012398, 133.0], [85.028099, 186.0], [89.023201, 448.0], [95.012604, 116.0], [97.028297, 117.0], [99.007599, 956.0], [101.0233, 115.0], [109.028503, 64.0], [113.023102, 477.0], [114.031303, 91.0], [116.927399, 236.0], [123.2388, 56.0], [124.015701, 87.0], [125.0233, 199.0], [143.033997, 163.0], [152.690094, 60.0], [157.0495, 490.0], [175.060303, 114.0], [190.334106, 66.0], [201.076202, 92.0], [215.092102, 104.0], [269.722412, 73.0], [425.668091, 74.0], [441.495209, 79.0], [495.194794, 69.0], [558.033997, 62.0], [567.263489, 97.0], [596.872925, 85.0], [627.280029, 80.0], [699.300415, 135.0], [701.321716, 86.0], [715.339417, 157.0], [743.335815, 342.0], [757.349121, 541.0], [771.364075, 181.0], [817.364319, 146.0], [849.391602, 183.0], [895.401611, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 220.0963 Da; putative annotation: N/A; putative formula: C10H12N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep3:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352890", "EXTRACTSCAN": "31351", "SCANS": "31351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9604000000-2b9c57e7283e9f0c1a84"}, "peaks": [[57.033501, 208.0], [59.012798, 783.0], [71.012703, 648.0], [72.991997, 418.0], [73.028397, 297.0], [75.007698, 213.0], [78.958, 350.0], [79.956497, 134.0], [80.964302, 416.0], [83.012802, 145.0], [85.028503, 605.0], [87.007698, 347.0], [89.023499, 378.0], [96.959198, 469.0], [97.028603, 273.0], [99.007599, 308.0], [99.9245, 162.0], [101.023399, 521.0], [103.919098, 278.0], [110.023697, 166.0], [111.044197, 151.0], [112.0392, 207.0], [113.0233, 695.0], [121.064903, 152.0], [123.044296, 165.0], [124.039398, 168.0], [125.023201, 161.0], [127.0392, 217.0], [131.034103, 133.0], [138.055099, 143.0], [140.034302, 167.0], [149.096497, 170.0], [150.055496, 135.0], [163.075806, 196.0], [165.0914, 144.0], [175.075897, 165.0], [175.112198, 151.0], [177.054901, 132.0], [177.0914, 137.0], [210.670898, 182.0], [219.102798, 169.0], [236.092697, 150.0], [324.109985, 150.0], [325.09201, 179.0], [368.07251, 138.0], [368.099915, 520.0], [369.045197, 215.0], [369.080414, 999.0], [369.120209, 399.0], [369.139587, 254.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"IS_GLUCOSE-1,2,3,4,5,6,6-D7\"\" (delta mass: 67.0028 Da; putative annotation: N/A; putative formula: C3HNO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_30.75:scan:248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352891", "EXTRACTSCAN": "31352", "SCANS": "31352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-6900000000-539fca9e83f7788252cd"}, "peaks": [[56.054199, 37.0], [57.964298, 50.0], [59.013699, 238.0], [60.016701, 51.0], [65.9981, 80.0], [68.998802, 55.0], [71.013298, 153.0], [72.007401, 70.0], [73.050499, 127.0], [74.023903, 506.0], [78.958, 224.0], [79.956001, 170.0], [87.055901, 250.0], [88.039497, 62.0], [92.925499, 193.0], [93.049103, 88.0], [94.925797, 611.0], [96.964401, 81.0], [101.018303, 33.0], [101.028999, 50.0], [103.055298, 50.0], [107.052399, 345.0], [108.019501, 180.0], [108.056702, 60.0], [113.071701, 35.0], [116.0466, 107.0], [116.066803, 71.0], [118.909401, 270.0], [121.031403, 236.0], [123.045502, 183.0], [123.065804, 73.0], [126.013298, 74.0], [128.034607, 999.0], [129.036194, 75.0], [129.058502, 229.0], [130.088196, 132.0], [135.025604, 38.0], [139.044296, 39.0], [140.071899, 98.0], [144.052399, 40.0], [147.045197, 262.0], [152.044998, 51.0], [152.994797, 61.0], [158.862793, 62.0], [159.927597, 42.0], [164.088898, 42.0], [166.019501, 64.0], [166.046402, 117.0], [174.858002, 156.0], [174.869598, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 250.1325 Da; putative annotation: N/A; putative formula: C14H14N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001405:LIPNEG17MAR_52.3:scan:446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352892", "EXTRACTSCAN": "31353", "SCANS": "31353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-7912000000-ec6c73d2fcb8e51b21aa"}, "peaks": [[53.041801, 10.0], [55.017399, 39.0], [57.036301, 46.0], [59.013901, 418.0], [69.033401, 35.0], [71.013496, 123.0], [73.030502, 12.0], [79.0168, 19.0], [83.0158, 39.0], [85.029099, 277.0], [85.044701, 20.0], [87.044998, 40.0], [97.032097, 98.0], [99.0494, 21.0], [109.028099, 44.0], [131.088104, 33.0], [133.066193, 999.0], [145.048599, 64.0], [147.075394, 65.0], [159.078995, 45.0], [169.106796, 18.0], [171.081406, 28.0], [175.094803, 28.0], [180.914398, 29.0], [183.009705, 86.0], [194.933304, 20.0], [200.028, 30.0], [205.159195, 51.0], [243.1987, 89.0], [247.171707, 140.0], [312.169708, 100.0], [326.189392, 19.0], [328.180298, 154.0], [328.197205, 26.0], [353.165985, 53.0], [353.187195, 27.0], [353.209015, 40.0], [413.211914, 29.0], [413.233398, 43.0], [413.270203, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 334.251 Da; putative annotation: N/A; putative formula: C21H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:14605", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352893", "EXTRACTSCAN": "31354", "SCANS": "31354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9270050000-9310d708c22b5ab84bcc"}, "peaks": [[50.673401, 12.0], [57.034401, 28.0], [58.587799, 26.0], [58.590401, 39.0], [58.701599, 17.0], [59.013901, 211.0], [61.988098, 47.0], [68.815903, 185.0], [68.998398, 17.0], [71.013901, 155.0], [72.992798, 52.0], [75.005302, 16.0], [75.008598, 202.0], [78.9589, 25.0], [79.973, 14.0], [81.724297, 13.0], [85.024803, 15.0], [85.029503, 228.0], [87.008904, 83.0], [89.024101, 36.0], [95.013496, 49.0], [99.008598, 117.0], [103.003403, 18.0], [105.111702, 14.0], [113.017403, 22.0], [113.024498, 316.0], [115.0037, 22.0], [117.019203, 27.0], [175.024597, 56.0], [205.070908, 19.0], [231.051605, 17.0], [249.061401, 240.0], [250.065094, 43.0], [267.072296, 51.0], [277.21701, 741.0], [277.244293, 13.0], [278.220215, 143.0], [279.013397, 15.0], [352.982086, 23.0], [445.810089, 17.0], [462.031097, 18.0], [509.271606, 25.0], [527.284729, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 11.9921 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "182.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T2_neg_2:scan:2267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352894", "EXTRACTSCAN": "31355", "SCANS": "31355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-d55652905b7f8560d5fc"}, "peaks": [[108.020699, 91.0], [117.008102, 12.0], [122.023804, 200.0], [135.019302, 12.0], [138.018799, 477.0], [139.014099, 24.0], [152.021805, 91.0], [182.020798, 999.0], [182.059601, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 253.0879 Da; putative annotation: N/A; putative formula: C13H12N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083109:P20_C12_30844_12_G3_Neg_yes:scan:471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352895", "EXTRACTSCAN": "31356", "SCANS": "31356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9410400000-5ff2e27af1fae9ac6568"}, "peaks": [[57.034302, 24.0], [57.0392, 13.0], [59.013599, 118.0], [71.009903, 17.0], [71.013802, 384.0], [72.992996, 80.0], [75.008698, 622.0], [83.013702, 18.0], [85.029503, 444.0], [87.008698, 157.0], [89.024498, 122.0], [95.013702, 45.0], [96.9599, 68.0], [99.008797, 42.0], [103.003601, 13.0], [103.920403, 44.0], [113.024399, 530.0], [115.003304, 18.0], [115.9207, 50.0], [117.019501, 114.0], [123.901703, 14.0], [141.912994, 22.0], [143.071503, 16.0], [144.923798, 41.0], [152.895996, 13.0], [157.012802, 91.0], [171.947403, 26.0], [175.025406, 23.0], [178.920807, 23.0], [180.912903, 12.0], [193.036102, 21.0], [206.822693, 12.0], [223.919098, 40.0], [226.840897, 20.0], [233.877304, 18.0], [245.860306, 18.0], [247.013901, 13.0], [252.080399, 42.0], [263.8703, 60.0], [268.848602, 17.0], [270.8302, 59.0], [280.839508, 12.0], [291.884491, 76.0], [292.926605, 47.0], [298.293213, 12.0], [313.846313, 15.0], [316.817688, 15.0], [331.856903, 15.0], [360.914093, 14.0], [428.112091, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Spectral Match to N-Acetyl-D-galactosamine 4-sulfate from NIST14 (delta mass: 43.9795 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_1:scan:1075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352896", "EXTRACTSCAN": "31357", "SCANS": "31357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9410000000-6c8943f96ea1d70c380c"}, "peaks": [[57.669601, 11.0], [59.484402, 11.0], [63.486599, 11.0], [74.958801, 11.0], [78.957497, 376.0], [79.955803, 11.0], [80.786301, 12.0], [82.648399, 10.0], [87.007301, 38.0], [90.008698, 18.0], [91.028397, 16.0], [92.926498, 15.0], [96.968002, 999.0], [103.918701, 16.0], [110.023201, 33.0], [116.926804, 13.0], [117.529297, 10.0], [119.033501, 53.0], [120.036598, 17.0], [123.754799, 11.0], [124.005798, 139.0], [126.001801, 16.0], [128.015106, 14.0], [128.034195, 18.0], [132.010605, 39.0], [132.029007, 27.0], [133.012604, 20.0], [137.393906, 12.0], [138.978104, 64.0], [146.044296, 14.0], [160.960403, 31.0], [166.0168, 17.0], [168.027298, 14.0], [168.990005, 13.0], [171.005203, 12.0], [172.556793, 14.0], [177.033295, 40.0], [190.971802, 19.0], [196.893494, 57.0], [198.999603, 98.0], [206.011597, 17.0], [211.000305, 67.0], [222.262497, 13.0], [244.986496, 72.0], [257.095215, 46.0], [300.032013, 87.0], [344.025299, 59.0], [344.064087, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 242.1307 Da; putative annotation: N/A; putative formula: C16H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_20a_NEG:scan:2158", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352897", "EXTRACTSCAN": "31358", "SCANS": "31358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9411300000-303ac28acfce4a31c04e"}, "peaks": [[57.0336, 320.0], [59.012699, 646.0], [69.0336, 214.0], [71.012802, 293.0], [72.992104, 404.0], [73.028397, 545.0], [78.958099, 215.0], [79.956299, 625.0], [80.963997, 646.0], [83.049103, 158.0], [85.028397, 301.0], [87.007599, 447.0], [87.044197, 169.0], [95.049301, 168.0], [96.959, 554.0], [97.028603, 236.0], [99.008003, 199.0], [99.044197, 181.0], [101.023399, 199.0], [107.049301, 167.0], [109.064903, 213.0], [111.007797, 177.0], [111.044296, 211.0], [113.023598, 215.0], [116.927803, 175.0], [121.065201, 208.0], [123.044197, 235.0], [125.060402, 199.0], [126.904297, 198.0], [135.080994, 168.0], [147.0802, 156.0], [149.095703, 178.0], [161.096298, 170.0], [163.112595, 158.0], [165.091202, 152.0], [219.850403, 326.0], [243.139694, 153.0], [259.134094, 155.0], [271.169708, 153.0], [303.161407, 181.0], [315.196411, 162.0], [359.187897, 181.0], [373.203308, 160.0], [391.1745, 261.0], [391.219086, 203.0], [431.209808, 298.0], [435.153015, 181.0], [435.208191, 366.0], [479.146606, 620.0], [479.1987, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 627.636 Da; putative annotation: N/A; putative formula: C43H81NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "806.692000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:662_SFG-WM_n:scan:5788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352898", "EXTRACTSCAN": "31359", "SCANS": "31359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nmr-6809100000-3bb348ad3f9553188852"}, "peaks": [[78.958298, 30.0], [83.012802, 57.0], [85.028503, 113.0], [87.007599, 56.0], [89.023499, 999.0], [89.029701, 26.0], [95.012703, 68.0], [95.377998, 20.0], [101.023499, 855.0], [101.031097, 42.0], [113.015404, 31.0], [113.023499, 404.0], [119.033897, 191.0], [131.034195, 47.0], [140.010803, 33.0], [143.033997, 60.0], [149.044495, 18.0], [161.044693, 51.0], [163.8405, 20.0], [167.051193, 20.0], [168.041901, 35.0], [179.055099, 28.0], [187.241699, 19.0], [235.205399, 29.0], [255.233002, 97.0], [261.223297, 26.0], [283.259094, 28.0], [305.038086, 50.0], [309.279999, 35.0], [331.263611, 56.0], [332.266815, 54.0], [359.24411, 44.0], [359.294891, 766.0], [360.298889, 448.0], [361.302185, 273.0], [361.3508, 40.0], [365.341705, 65.0], [388.358185, 28.0], [390.373505, 93.0], [406.372192, 22.0], [434.833313, 20.0], [446.301086, 26.0], [456.103699, 20.0], [463.302094, 61.0], [464.309906, 83.0], [644.602295, 109.0], [728.603088, 23.0], [758.977173, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 174.0894 Da; putative annotation: N/A; putative formula: C8H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352899", "EXTRACTSCAN": "31360", "SCANS": "31360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n1-9511000000-23b929ad581a1b6a06e3"}, "peaks": [[55.018002, 84.0], [57.0336, 163.0], [59.012798, 343.0], [69.033401, 89.0], [71.012703, 234.0], [72.991997, 276.0], [73.028297, 399.0], [75.007698, 999.0], [81.0336, 132.0], [82.028801, 78.0], [83.012802, 197.0], [83.049004, 118.0], [85.028603, 459.0], [85.999802, 138.0], [87.007797, 320.0], [87.043999, 115.0], [89.023499, 88.0], [95.0494, 125.0], [97.028397, 193.0], [99.0075, 400.0], [99.0438, 312.0], [101.0233, 252.0], [109.028198, 111.0], [111.043297, 82.0], [113.023399, 429.0], [115.038803, 255.0], [121.028297, 240.0], [123.044098, 135.0], [127.0392, 135.0], [129.055099, 77.0], [131.034103, 105.0], [137.059204, 90.0], [138.055298, 89.0], [139.0392, 381.0], [150.054993, 85.0], [175.061005, 117.0], [177.076996, 101.0], [179.054993, 126.0], [189.039597, 116.0], [217.122894, 114.0], [220.230392, 168.0], [220.257507, 259.0], [243.101501, 98.0], [261.116211, 75.0], [291.09729, 80.0], [303.150085, 76.0], [305.110809, 121.0], [323.114807, 221.0], [349.098694, 117.0], [367.108704, 592.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 103.0428 Da; putative annotation: N/A; putative formula: C7H5N)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089361:220429_DOM_Interlab_Study_neg_M_3:scan:269", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352900", "EXTRACTSCAN": "31361", "SCANS": "31361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-0db1620896addf0e6ac0"}, "peaks": [[57.034401, 167.0], [59.013699, 400.0], [69.034302, 50.0], [71.013603, 267.0], [72.993103, 55.0], [73.029198, 210.0], [75.008698, 93.0], [79.957001, 108.0], [80.964897, 220.0], [83.013603, 95.0], [85.029503, 311.0], [87.0084, 999.0], [89.024399, 167.0], [95.013702, 63.0], [95.050003, 51.0], [96.9599, 58.0], [97.029602, 109.0], [99.008698, 67.0], [101.024498, 115.0], [102.933601, 77.0], [105.019096, 74.0], [109.029404, 61.0], [111.045303, 63.0], [113.024002, 233.0], [115.039597, 51.0], [121.029404, 52.0], [123.045197, 62.0], [125.024696, 51.0], [127.0401, 52.0], [129.018906, 228.0], [129.055893, 108.0], [130.939606, 51.0], [133.029495, 124.0], [133.077301, 62.0], [143.0345, 71.0], [147.298706, 63.0], [147.307404, 90.0], [147.315994, 70.0], [151.003799, 105.0], [158.970596, 64.0], [174.864304, 88.0], [174.954895, 60.0], [177.018707, 233.0], [177.055298, 59.0], [177.066696, 91.0], [177.103394, 192.0], [178.087906, 53.0], [193.014206, 206.0], [203.082306, 64.0], [221.093704, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 176.0839 Da; putative annotation: N/A; putative formula: C11H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:946", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352901", "EXTRACTSCAN": "31362", "SCANS": "31362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8921200000-8a78401c5f62332de383"}, "peaks": [[59.012901, 293.0], [69.0336, 121.0], [71.012802, 154.0], [72.992104, 309.0], [73.028503, 326.0], [75.007896, 284.0], [81.033699, 95.0], [83.012604, 96.0], [83.049202, 127.0], [85.028397, 158.0], [87.007797, 313.0], [87.0439, 137.0], [97.028503, 179.0], [98.024101, 101.0], [99.007797, 127.0], [99.044098, 187.0], [101.023697, 134.0], [107.049202, 122.0], [109.028503, 97.0], [111.044296, 156.0], [113.023697, 283.0], [115.039299, 156.0], [121.064598, 127.0], [123.043999, 227.0], [125.023804, 185.0], [125.059898, 152.0], [127.0392, 98.0], [137.059998, 187.0], [139.039597, 162.0], [139.076004, 105.0], [149.060196, 114.0], [151.075897, 144.0], [163.075607, 149.0], [167.070496, 114.0], [175.075897, 100.0], [179.070007, 109.0], [187.113403, 102.0], [189.092499, 126.0], [201.092697, 96.0], [203.071106, 103.0], [219.100693, 137.0], [225.702301, 127.0], [231.102997, 112.0], [233.118103, 110.0], [245.119003, 100.0], [263.091187, 96.0], [367.138611, 151.0], [377.131592, 109.0], [395.133301, 119.0], [413.145813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.-D-Galactose 1-phosphate (delta mass: 194.0425 Da; putative annotation: N/A; putative formula: C6H10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:435", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352902", "EXTRACTSCAN": "31363", "SCANS": "31363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4912000000-65420eddc98643fe7775"}, "peaks": [[50.699501, 18.0], [56.0835, 18.0], [59.8382, 19.0], [59.841, 25.0], [62.0653, 24.0], [62.389099, 17.0], [70.544601, 22.0], [77.2658, 21.0], [78.958603, 424.0], [85.029099, 81.0], [87.0084, 32.0], [89.0242, 22.0], [89.906998, 23.0], [95.013603, 27.0], [96.969398, 223.0], [101.0243, 35.0], [103.765602, 22.0], [108.902, 43.0], [110.899002, 257.0], [110.985199, 999.0], [112.896202, 37.0], [113.024399, 237.0], [130.147797, 22.0], [131.034805, 45.0], [155.126495, 25.0], [175.024597, 55.0], [179.056107, 30.0], [198.918198, 29.0], [211.351807, 25.0], [214.048401, 29.0], [216.928406, 56.0], [241.011993, 30.0], [243.018097, 53.0], [259.022614, 85.0], [273.037903, 31.0], [282.026306, 26.0], [299.703186, 25.0], [325.557404, 27.0], [333.058807, 78.0], [337.658997, 26.0], [355.088409, 368.0], [356.090912, 65.0], [400.885193, 24.0], [413.251587, 27.0], [440.742096, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 290.1155 Da; putative annotation: N/A; putative formula: C16H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352903", "EXTRACTSCAN": "31364", "SCANS": "31364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9830300000-0bff29c1bf32734d86f7"}, "peaks": [[57.0336, 143.0], [59.013, 362.0], [71.012604, 174.0], [72.992203, 374.0], [73.028603, 292.0], [75.007797, 248.0], [83.012703, 133.0], [83.0495, 118.0], [85.028702, 233.0], [87.007896, 327.0], [87.044502, 129.0], [95.049301, 128.0], [97.028503, 244.0], [99.008003, 160.0], [99.044296, 211.0], [101.023499, 252.0], [107.049599, 124.0], [109.0289, 199.0], [109.0653, 129.0], [110.024101, 100.0], [111.044296, 205.0], [112.039597, 177.0], [115.920197, 132.0], [116.927803, 181.0], [123.044502, 119.0], [124.039299, 109.0], [125.872902, 113.0], [128.034698, 113.0], [135.044601, 105.0], [137.059601, 159.0], [138.055298, 104.0], [139.039398, 131.0], [151.075394, 153.0], [162.838806, 194.0], [177.091293, 103.0], [199.112198, 156.0], [215.108002, 114.0], [225.750305, 122.0], [225.772293, 108.0], [227.109802, 124.0], [229.087708, 128.0], [231.104507, 145.0], [243.104202, 158.0], [269.121796, 109.0], [271.134796, 104.0], [289.11261, 105.0], [373.134094, 131.0], [423.16391, 102.0], [435.132294, 188.0], [467.155487, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-hydroxy-1H-indole-3-carboxylate (delta mass: 117.0313 Da; putative annotation: N/A; putative formula: C6H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:9727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352904", "EXTRACTSCAN": "31365", "SCANS": "31365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1912000000-734968e743ff3d1ed3b2"}, "peaks": [[56.807598, 27.0], [59.5704, 26.0], [71.012802, 47.0], [72.992104, 71.0], [76.561096, 30.0], [81.7687, 26.0], [131.033997, 439.0], [134.036499, 53.0], [149.060196, 30.0], [160.016296, 42.0], [175.039505, 999.0], [191.070999, 70.0], [193.049896, 307.0], [221.904907, 35.0], [233.081802, 35.0], [235.061203, 65.0], [292.058105, 176.0], [302.138611, 28.0], [307.081299, 366.0], [307.114807, 35.0], [307.191406, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 202.1003 Da; putative annotation: N/A; putative formula: C6H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_13:scan:2952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352905", "EXTRACTSCAN": "31366", "SCANS": "31366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gl-9610010000-8442fb739c48256c08e5"}, "peaks": [[55.017899, 135.0], [59.013, 194.0], [67.017899, 109.0], [71.013, 161.0], [72.992203, 208.0], [73.028503, 962.0], [75.007797, 206.0], [78.917801, 135.0], [78.958099, 192.0], [79.956398, 724.0], [80.964104, 999.0], [83.013, 123.0], [85.028702, 209.0], [87.007797, 218.0], [87.044296, 173.0], [94.979897, 111.0], [95.049698, 182.0], [97.028603, 200.0], [99.007698, 279.0], [99.044502, 135.0], [101.023598, 194.0], [107.049599, 193.0], [109.028801, 186.0], [111.008003, 222.0], [111.044403, 170.0], [113.023201, 275.0], [113.060303, 165.0], [116.927597, 142.0], [123.044601, 246.0], [125.023804, 233.0], [125.060402, 130.0], [129.018707, 113.0], [137.060196, 246.0], [139.039597, 186.0], [145.049805, 118.0], [149.060303, 144.0], [149.096207, 122.0], [151.039398, 178.0], [151.076202, 115.0], [160.841705, 178.0], [161.060303, 115.0], [163.075699, 134.0], [167.070801, 131.0], [179.070999, 144.0], [181.049896, 128.0], [201.092804, 143.0], [218.785995, 584.0], [233.118103, 117.0], [303.162994, 113.0], [543.164185, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 330.0741 Da; putative annotation: N/A; putative formula: C10H22N2O4S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D4_Tomato_170406201047:scan:1292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352906", "EXTRACTSCAN": "31367", "SCANS": "31367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2901000000-1eaa3e14952d5c2dee58"}, "peaks": [[59.013302, 399.0], [71.013199, 550.0], [73.029297, 89.0], [83.013397, 76.0], [85.028999, 135.0], [87.008301, 53.0], [89.0243, 368.0], [93.034103, 92.0], [97.029404, 46.0], [99.0084, 55.0], [101.024498, 394.0], [108.0215, 182.0], [109.029503, 41.0], [111.008598, 107.0], [112.985901, 42.0], [113.024803, 227.0], [119.034897, 40.0], [121.029404, 85.0], [123.0084, 83.0], [123.045998, 175.0], [125.024597, 75.0], [131.035202, 210.0], [137.025101, 360.0], [138.031906, 70.0], [139.004303, 44.0], [139.040497, 78.0], [149.044907, 160.0], [152.012299, 465.0], [152.047806, 348.0], [153.055695, 168.0], [161.046204, 87.0], [166.026703, 144.0], [166.998795, 52.0], [167.035599, 999.0], [167.072495, 402.0], [168.006393, 55.0], [179.071304, 84.0], [181.014404, 140.0], [181.051193, 195.0], [182.023407, 217.0], [183.029205, 427.0], [191.055893, 53.0], [197.046997, 502.0], [233.066299, 64.0], [326.067902, 81.0], [327.07431, 483.0], [331.174713, 142.0], [341.087006, 614.0], [463.218201, 682.0], [509.179596, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 152.9586 Da; putative annotation: N/A; putative formula: C2H7NO-1P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.994000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_4:scan:7037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352907", "EXTRACTSCAN": "31368", "SCANS": "31368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c2a-9621000000-5a58a62ecfdc4e915b65"}, "peaks": [[59.012299, 999.0], [71.012199, 72.0], [72.991501, 73.0], [78.957497, 780.0], [81.332802, 50.0], [85.027802, 176.0], [87.007401, 64.0], [96.967796, 286.0], [100.002197, 100.0], [101.000298, 86.0], [101.023102, 94.0], [110.861, 48.0], [113.022697, 403.0], [124.0056, 204.0], [141.015305, 277.0], [152.098007, 48.0], [171.100906, 373.0], [175.022995, 84.0], [183.003494, 98.0], [210.999207, 123.0], [263.938202, 81.0], [263.991302, 388.0], [264.124207, 56.0], [303.899994, 114.0], [346.054413, 306.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 76.0682 Da; putative annotation: N/A; putative formula: C7H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352908", "EXTRACTSCAN": "31369", "SCANS": "31369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05v1-9711200000-17f7e0d6cfb4b0166cf8"}, "peaks": [[57.0336, 299.0], [59.012699, 558.0], [71.012901, 311.0], [71.139198, 124.0], [72.992104, 556.0], [73.028702, 417.0], [75.008003, 429.0], [83.012901, 151.0], [83.049301, 178.0], [85.028297, 529.0], [87.008003, 227.0], [87.044296, 176.0], [95.0131, 177.0], [95.0494, 122.0], [97.028603, 260.0], [97.0653, 129.0], [99.008301, 192.0], [99.044296, 417.0], [101.0233, 273.0], [107.0495, 141.0], [109.028702, 197.0], [109.064903, 192.0], [111.007797, 141.0], [111.044296, 354.0], [113.023804, 274.0], [113.060402, 148.0], [115.039299, 178.0], [121.0653, 173.0], [123.044403, 242.0], [125.024101, 141.0], [125.059601, 241.0], [125.872597, 170.0], [127.039398, 288.0], [129.018707, 200.0], [135.043793, 127.0], [137.060196, 146.0], [139.038895, 122.0], [141.055099, 143.0], [143.033401, 128.0], [160.8414, 141.0], [165.055603, 166.0], [219.510101, 858.0], [303.156891, 161.0], [357.106995, 118.0], [365.120697, 126.0], [389.175903, 170.0], [397.149414, 314.0], [415.158203, 197.0], [433.115387, 260.0], [433.172791, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 280.0951 Da; putative annotation: N/A; putative formula: C9H13N8OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_10:scan:1316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352909", "EXTRACTSCAN": "31370", "SCANS": "31370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-7920200000-263355fb83691828795e"}, "peaks": [[57.033501, 307.0], [59.012798, 324.0], [71.012703, 230.0], [72.991898, 364.0], [73.028503, 476.0], [78.958099, 161.0], [79.956299, 287.0], [80.964302, 461.0], [85.028198, 279.0], [87.007599, 462.0], [87.0439, 215.0], [97.028297, 313.0], [99.007698, 154.0], [99.043999, 153.0], [101.023399, 236.0], [107.049103, 163.0], [109.028801, 199.0], [111.007896, 148.0], [111.044601, 164.0], [113.0233, 289.0], [121.064903, 191.0], [123.044098, 198.0], [125.023399, 179.0], [125.059601, 218.0], [127.038696, 193.0], [135.043594, 178.0], [137.059998, 173.0], [149.059296, 240.0], [151.075897, 173.0], [163.0755, 248.0], [165.054993, 158.0], [167.069901, 148.0], [173.095901, 151.0], [175.075607, 252.0], [177.091293, 223.0], [179.070404, 164.0], [187.075195, 148.0], [189.090302, 164.0], [191.070694, 173.0], [191.106705, 156.0], [201.091904, 191.0], [205.086807, 169.0], [205.123795, 149.0], [223.846298, 250.0], [229.084503, 164.0], [261.112488, 235.0], [279.0896, 150.0], [399.125214, 256.0], [443.100403, 999.0], [443.172302, 502.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 138.057 Da; putative annotation: N/A; putative formula: C10H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352910", "EXTRACTSCAN": "31371", "SCANS": "31371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9710200000-c69feb6ba4a8754fe64f"}, "peaks": [[57.033501, 200.0], [58.8792, 112.0], [59.012798, 395.0], [69.033501, 119.0], [71.012703, 294.0], [72.992104, 453.0], [73.028397, 455.0], [75.007698, 352.0], [77.287903, 110.0], [78.917702, 140.0], [83.751099, 105.0], [85.028603, 281.0], [87.007698, 446.0], [95.049301, 113.0], [97.028503, 257.0], [98.022903, 153.0], [99.0075, 192.0], [99.044197, 131.0], [101.023598, 152.0], [107.0298, 125.0], [107.050003, 117.0], [111.007896, 159.0], [111.044197, 215.0], [112.039803, 110.0], [113.023399, 157.0], [113.059799, 201.0], [115.0392, 205.0], [116.927299, 138.0], [121.0644, 155.0], [123.044197, 193.0], [125.0588, 149.0], [135.044601, 116.0], [137.060806, 166.0], [139.4272, 124.0], [149.059799, 138.0], [151.038803, 187.0], [151.075104, 180.0], [155.070099, 156.0], [175.075806, 126.0], [178.085297, 122.0], [191.069504, 121.0], [201.090897, 144.0], [203.808395, 102.0], [220.111694, 407.0], [220.137405, 259.0], [359.494385, 113.0], [403.145111, 157.0], [417.160095, 122.0], [435.174286, 125.0], [479.159302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 188.0495 Da; putative annotation: N/A; putative formula: C12H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.074000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_OmnivoreStoolWet:scan:776", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352911", "EXTRACTSCAN": "31372", "SCANS": "31372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7679000000-5654ac2f66e9f032578e"}, "peaks": [[54.9044, 13.0], [63.112301, 16.0], [64.506302, 15.0], [65.659103, 16.0], [67.566597, 16.0], [71.013603, 23.0], [74.956596, 16.0], [85.024498, 26.0], [85.029503, 604.0], [86.045303, 15.0], [87.0084, 34.0], [90.173203, 18.0], [94.689598, 17.0], [95.013496, 73.0], [102.946899, 17.0], [111.008499, 17.0], [113.0242, 197.0], [114.487602, 17.0], [115.020599, 39.0], [125.023903, 23.0], [129.036407, 28.0], [131.015594, 18.0], [157.013702, 155.0], [157.030701, 41.0], [171.046997, 41.0], [175.023804, 24.0], [183.0457, 23.0], [187.040894, 48.0], [194.037598, 22.0], [201.057297, 44.0], [205.051605, 35.0], [227.882599, 18.0], [231.069595, 21.0], [234.230103, 20.0], [243.030304, 28.0], [247.062698, 19.0], [261.079193, 47.0], [273.042297, 71.0], [273.078705, 188.0], [275.058105, 199.0], [291.089813, 239.0], [301.073395, 57.0], [363.074188, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:102040\"\" (delta mass: 104.0193 Da; putative annotation: N/A; putative formula: C7H5O-1P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_OmnivoreStoolWet:scan:4527", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352912", "EXTRACTSCAN": "31373", "SCANS": "31373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0329000000-4a57e5a9c9c6505fa1c9"}, "peaks": [[59.0135, 90.0], [60.016899, 11.0], [92.063499, 16.0], [135.045105, 178.0], [136.048294, 136.0], [151.076294, 105.0], [152.079697, 103.0], [196.069901, 11.0], [229.087601, 14.0], [230.090195, 56.0], [240.111298, 54.0], [241.087601, 15.0], [242.090302, 80.0], [257.118988, 11.0], [258.121185, 137.0], [259.181793, 14.0], [284.1026, 50.0], [301.10791, 59.0], [302.075409, 15.0], [302.083405, 14.0], [302.111511, 999.0], [306.259613, 10.0], [328.134613, 23.0], [346.101105, 168.0], [346.140411, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 736.4761 Da; putative annotation: N/A; putative formula: C41H68O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.537000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_15:scan:3853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352913", "EXTRACTSCAN": "31374", "SCANS": "31374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac9-9700000000-2a65dde51b584fe12323"}, "peaks": [[59.012402, 999.0], [71.012398, 685.0], [73.028, 226.0], [81.033096, 92.0], [81.930901, 74.0], [82.189697, 78.0], [85.028198, 357.0], [87.007301, 164.0], [89.023003, 794.0], [98.254601, 75.0], [101.023102, 620.0], [109.028297, 472.0], [112.9842, 208.0], [113.0233, 170.0], [120.574699, 106.0], [126.850304, 89.0], [127.039001, 328.0], [131.033493, 826.0], [145.050003, 149.0], [256.711212, 88.0], [284.270203, 85.0], [460.362701, 91.0], [763.171814, 97.0], [853.533875, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 98.0591 Da; putative annotation: N/A; putative formula: C3H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096872_n:scan:1100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352914", "EXTRACTSCAN": "31375", "SCANS": "31375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-6910000000-9b0ec4186d11933ca1f5"}, "peaks": [[53.292301, 65.0], [54.261002, 70.0], [56.4608, 80.0], [59.010201, 86.0], [59.012501, 999.0], [60.081299, 78.0], [67.4132, 77.0], [73.028099, 84.0], [77.030197, 78.0], [82.718201, 93.0], [84.995499, 82.0], [89.0233, 90.0], [97.059097, 83.0], [97.690804, 83.0], [107.520203, 90.0], [108.152199, 89.0], [114.339699, 96.0], [136.015594, 187.0], [142.292099, 94.0], [145.085907, 247.0], [151.038803, 750.0], [165.055099, 409.0], [167.070206, 196.0], [181.0858, 117.0], [187.097504, 167.0], [195.065903, 274.0], [202.604095, 94.0], [206.362198, 100.0], [209.079498, 220.0], [343.117889, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[(2,3-Dioxo-1,2,3,4-tetrahydroquinoxalin-6-yl)sulfonyl]propanoic acid (delta mass: 180.0444 Da; putative annotation: N/A; putative formula: C10H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:6892", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352915", "EXTRACTSCAN": "31376", "SCANS": "31376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2911000000-9e73eb66485f663341a2"}, "peaks": [[59.012501, 48.0], [61.987, 283.0], [71.012497, 29.0], [92.175499, 43.0], [92.18, 24.0], [99.362602, 21.0], [103.918404, 25.0], [109.592903, 20.0], [112.447899, 23.0], [112.985397, 28.0], [119.9459, 106.0], [133.028397, 179.0], [135.044296, 49.0], [146.965103, 118.0], [147.423798, 21.0], [150.401001, 19.0], [160.966202, 65.0], [161.023407, 999.0], [162.026703, 91.0], [179.034195, 139.0], [204.955505, 113.0], [204.992599, 57.0], [244.1866, 23.0], [271.904999, 26.0], [278.617798, 22.0], [305.237091, 24.0], [324.328888, 26.0], [341.088409, 322.0], [342.089111, 45.0], [424.845612, 25.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 278.0434 Da; putative annotation: N/A; putative formula: C6H10N6O5S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A15M_NEG_MS2_rep3:scan:1746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352916", "EXTRACTSCAN": "31377", "SCANS": "31377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400100000-2e1fd5f751d9af0b5e5f"}, "peaks": [[57.0345, 257.0], [59.013802, 718.0], [69.034599, 170.0], [71.014, 492.0], [72.993202, 536.0], [73.029701, 360.0], [75.008797, 187.0], [78.959198, 355.0], [80.965202, 150.0], [81.034698, 146.0], [83.014, 189.0], [83.0504, 164.0], [85.029602, 547.0], [87.008904, 999.0], [89.024597, 175.0], [95.014, 186.0], [95.0504, 148.0], [96.960297, 923.0], [96.969803, 139.0], [97.029602, 182.0], [99.009102, 299.0], [99.045403, 194.0], [100.040398, 215.0], [101.024498, 262.0], [107.050499, 138.0], [109.029701, 171.0], [111.008904, 296.0], [111.045303, 218.0], [112.040604, 191.0], [113.024597, 573.0], [123.045502, 176.0], [124.040703, 150.0], [125.024696, 164.0], [125.060898, 124.0], [127.040398, 228.0], [129.019394, 247.0], [135.0457, 133.0], [137.061005, 147.0], [138.056305, 165.0], [139.0401, 149.0], [143.035294, 156.0], [147.081696, 130.0], [201.128998, 166.0], [245.1185, 168.0], [351.109009, 131.0], [395.100098, 178.0], [395.137787, 243.0], [439.089691, 542.0], [439.128387, 720.0], [439.16391, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 644.6725 Da; putative annotation: N/A; putative formula: C45H89O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.729000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-WM_n:scan:6755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352917", "EXTRACTSCAN": "31378", "SCANS": "31378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6901000000-635240cbb764235b858f"}, "peaks": [[83.012497, 43.0], [85.028503, 108.0], [87.007698, 57.0], [89.023499, 999.0], [89.0299, 21.0], [90.026497, 64.0], [95.012703, 66.0], [99.0075, 19.0], [101.023399, 870.0], [101.031097, 37.0], [102.026703, 87.0], [113.023499, 456.0], [114.0271, 36.0], [119.033798, 163.0], [123.258904, 14.0], [125.022903, 16.0], [131.034103, 40.0], [143.033401, 77.0], [149.044098, 21.0], [149.154297, 14.0], [161.044693, 50.0], [179.054504, 18.0], [237.222107, 26.0], [305.040314, 49.0], [305.080109, 16.0], [309.279388, 137.0], [378.371704, 21.0], [379.359314, 53.0], [380.357208, 43.0], [404.388, 51.0], [405.392395, 91.0], [421.384308, 25.0], [532.513611, 16.0], [613.619202, 18.0], [661.629089, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 320.1757 Da; putative annotation: N/A; putative formula: C15H29O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_16a_NEG:scan:2109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352918", "EXTRACTSCAN": "31379", "SCANS": "31379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmi-9422300000-4a3f9022a008a14fbc5c"}, "peaks": [[57.033501, 366.0], [59.012798, 511.0], [71.0494, 148.0], [72.991997, 389.0], [73.028198, 372.0], [78.958199, 140.0], [79.956596, 177.0], [80.964302, 273.0], [83.049202, 150.0], [85.028603, 215.0], [87.007698, 381.0], [87.044403, 194.0], [95.049202, 159.0], [96.959, 267.0], [96.968803, 159.0], [97.028503, 149.0], [97.065102, 151.0], [99.008102, 169.0], [99.044296, 166.0], [109.065002, 191.0], [111.044098, 189.0], [113.023598, 140.0], [113.059998, 124.0], [115.039101, 122.0], [123.0438, 129.0], [123.080803, 164.0], [127.0392, 129.0], [135.081207, 189.0], [139.075607, 151.0], [149.097, 147.0], [163.112396, 156.0], [165.091797, 141.0], [191.108002, 132.0], [201.127899, 128.0], [203.108307, 129.0], [215.143997, 129.0], [217.123199, 122.0], [218.736801, 387.0], [245.154205, 139.0], [259.170807, 186.0], [259.206604, 135.0], [303.197388, 318.0], [321.172394, 126.0], [321.208313, 137.0], [347.190002, 250.0], [365.200592, 264.0], [391.173492, 261.0], [409.190308, 373.0], [435.165802, 227.0], [453.176392, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Methylphenyl)-1H-indole (delta mass: 339.0824 Da; putative annotation: N/A; putative formula: C13H17N5O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ra.ac._2-A,7_01_16856:scan:784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352919", "EXTRACTSCAN": "31380", "SCANS": "31380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0390000000-877bc20ee992742fa214"}, "peaks": [[45.3717, 13.0], [46.73, 22.0], [66.603203, 15.0], [66.799896, 13.0], [68.590599, 14.0], [68.935898, 13.0], [70.374397, 13.0], [82.170799, 14.0], [108.036102, 13.0], [110.808998, 14.0], [113.0243, 19.0], [114.911201, 17.0], [125.024498, 53.0], [132.037598, 14.0], [143.034698, 17.0], [145.030594, 14.0], [150.028702, 19.0], [151.034805, 12.0], [155.647797, 20.0], [159.051102, 20.0], [164.862, 13.0], [167.038101, 14.0], [171.007996, 13.0], [173.065994, 17.0], [175.0737, 18.0], [185.0578, 27.0], [186.067001, 19.0], [186.951797, 14.0], [187.081406, 110.0], [188.076706, 27.0], [189.052597, 18.0], [191.054001, 22.0], [201.054703, 17.0], [201.104202, 14.0], [202.046402, 16.0], [203.067703, 83.0], [204.076096, 25.0], [204.312393, 18.0], [205.086502, 999.0], [206.090195, 106.0], [218.056702, 15.0], [219.107605, 40.0], [223.051605, 24.0], [227.025208, 13.0], [233.069305, 121.0], [234.073395, 42.0], [265.089294, 14.0], [270.0271, 13.0], [271.139099, 17.0], [321.218689, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLOSE (delta mass: 61.0324 Da; putative annotation: N/A; putative formula: C5H3NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:1319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352920", "EXTRACTSCAN": "31381", "SCANS": "31381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-7900000000-316632d693847c8ca253"}, "peaks": [[59.0168, 953.0], [59.0233, 31.0], [59.034199, 62.0], [63.965401, 173.0], [63.9776, 141.0], [64.974197, 392.0], [64.992996, 22.0], [73.030098, 116.0], [78.036301, 119.0], [80.0532, 73.0], [92.051598, 999.0], [93.051697, 261.0], [104.049698, 110.0], [106.067703, 251.0], [116.051399, 146.0], [124.001099, 120.0], [128.052307, 122.0], [130.065506, 355.0], [132.0439, 93.0], [132.053497, 62.0], [134.061295, 219.0], [135.062393, 31.0], [136.035294, 32.0], [136.042892, 473.0], [141.003098, 803.0], [146.061096, 196.0], [146.101196, 65.0], [148.117798, 165.0], [149.020599, 33.0], [150.058304, 514.0], [156.011398, 186.0], [181.019196, 109.0], [210.058899, 59.0], [210.075806, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 55.0177 Da; putative annotation: N/A; putative formula: CHN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "163.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A2_Hilic_neg:scan:9020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352921", "EXTRACTSCAN": "31382", "SCANS": "31382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-5900000000-a3a959d4619efe2d8680"}, "peaks": [[65.013901, 341.0], [65.998497, 121.0], [66.011398, 96.0], [67.029503, 131.0], [68.013199, 44.0], [76.969597, 224.0], [77.013702, 40.0], [80.015099, 34.0], [81.045197, 113.0], [82.008003, 62.0], [82.041901, 204.0], [83.014297, 35.0], [83.0271, 45.0], [89.015099, 50.0], [91.0168, 124.0], [92.024696, 59.0], [93.010597, 29.0], [93.036301, 37.0], [94.979698, 59.0], [98.964798, 106.0], [101.022697, 123.0], [101.060204, 127.0], [102.065804, 58.0], [103.060097, 46.0], [105.028999, 31.0], [108.054703, 71.0], [109.042397, 64.0], [118.038101, 41.0], [118.961304, 75.0], [119.025902, 92.0], [120.024498, 92.0], [120.060898, 79.0], [121.029198, 46.0], [121.052803, 999.0], [122.035103, 34.0], [122.969299, 59.0], [124.968803, 51.0], [134.995605, 62.0], [136.016403, 107.0], [136.051407, 36.0], [145.0448, 37.0], [148.050598, 56.0], [161.008194, 73.0], [162.892593, 78.0], [162.931793, 29.0], [163.005707, 83.0], [163.0298, 127.0], [163.048706, 49.0], [163.058304, 83.0], [163.116302, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 453.4181 Da; putative annotation: N/A; putative formula: C28H55NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.453000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep2:scan:3651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352922", "EXTRACTSCAN": "31383", "SCANS": "31383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7401009000-c33bb3319963bfbe8e60"}, "peaks": [[56.9179, 11.0], [57.033501, 19.0], [59.013, 95.0], [71.012802, 211.0], [71.827599, 35.0], [72.992104, 63.0], [75.007896, 75.0], [83.597801, 11.0], [85.028503, 203.0], [87.008202, 68.0], [89.023399, 73.0], [95.013199, 19.0], [99.008202, 30.0], [101.023598, 13.0], [105.403801, 11.0], [105.959503, 11.0], [113.023804, 367.0], [117.018501, 14.0], [122.010002, 12.0], [123.063499, 11.0], [123.620903, 12.0], [131.033905, 20.0], [141.127899, 24.0], [175.024399, 42.0], [193.034897, 20.0], [212.165894, 23.0], [236.684097, 12.0], [239.237701, 15.0], [246.737, 11.0], [287.919189, 12.0], [303.362091, 126.0], [375.019897, 12.0], [452.408386, 37.0], [470.424103, 60.0], [607.604614, 14.0], [628.441528, 25.0], [646.451904, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 219.0352 Da; putative annotation: N/A; putative formula: C3H5N7O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine90_Top10_NEG:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352923", "EXTRACTSCAN": "31384", "SCANS": "31384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2509000000-4e8959a35a2fdabd1992"}, "peaks": [[71.012604, 53.0], [71.013199, 88.0], [71.013702, 105.0], [71.014297, 76.0], [72.991798, 43.0], [72.992401, 78.0], [72.992996, 107.0], [72.993599, 86.0], [72.994202, 49.0], [79.956703, 43.0], [79.957397, 50.0], [85.028, 45.0], [85.028801, 79.0], [85.029503, 106.0], [85.030296, 84.0], [85.030998, 48.0], [107.048103, 85.0], [107.049103, 155.0], [107.050201, 214.0], [107.051201, 177.0], [107.052299, 104.0], [113.022102, 71.0], [113.0233, 129.0], [113.024399, 176.0], [113.025497, 143.0], [113.026703, 84.0], [117.0345, 53.0], [117.035698, 41.0], [150.012802, 70.0], [150.014496, 94.0], [150.016296, 76.0], [150.018005, 45.0], [175.022903, 48.0], [175.025101, 55.0], [187.002106, 65.0], [187.004501, 121.0], [187.006897, 173.0], [187.009399, 154.0], [187.011795, 94.0], [328.097504, 56.0], [328.10321, 63.0], [328.108795, 44.0], [371.085999, 124.0], [371.092804, 392.0], [371.099487, 714.0], [371.106293, 999.0], [371.113098, 853.0], [371.119904, 514.0], [371.126709, 201.0], [371.133514, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 67.036 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_QC4:scan:651", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352924", "EXTRACTSCAN": "31385", "SCANS": "31385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-4910000000-8d9ed33b5baf988d9774"}, "peaks": [[55.0177, 84.0], [59.014099, 831.0], [60.0186, 337.0], [66.035004, 92.0], [80.916603, 102.0], [82.030197, 411.0], [96.009003, 556.0], [97.0187, 112.0], [98.0252, 281.0], [113.023499, 80.0], [118.067596, 123.0], [125.035896, 762.0], [130.089203, 194.0], [135.057999, 88.0], [137.035202, 620.0], [138.041794, 511.0], [142.063797, 406.0], [153.066605, 999.0], [154.0681, 846.0], [156.1026, 260.0], [168.042694, 245.0], [170.060394, 99.0], [178.063599, 278.0], [183.064606, 307.0], [184.053101, 205.0], [196.066193, 106.0], [198.098099, 160.0], [226.087402, 427.0], [227.049301, 171.0], [244.099701, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 128.0869 Da; putative annotation: N/A; putative formula: C6H13N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090798:Mo22_0131:scan:753", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352925", "EXTRACTSCAN": "31386", "SCANS": "31386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3890000000-b7228bc475231116b566"}, "peaks": [[75.008003, 117.0], [78.918404, 78.0], [78.958603, 131.0], [79.956802, 165.0], [80.964699, 255.0], [83.049599, 61.0], [85.029297, 83.0], [87.0084, 234.0], [95.049896, 71.0], [96.959702, 168.0], [99.045097, 76.0], [101.024101, 103.0], [111.045197, 60.0], [111.081902, 66.0], [113.060799, 80.0], [115.039803, 153.0], [115.985397, 58.0], [123.081703, 76.0], [127.077103, 67.0], [129.055496, 80.0], [131.050201, 103.0], [137.060501, 111.0], [139.039398, 66.0], [139.076294, 59.0], [141.092804, 74.0], [145.029495, 196.0], [153.091507, 80.0], [155.071198, 82.0], [155.107407, 105.0], [166.026993, 220.0], [173.024399, 147.0], [173.060104, 193.0], [173.072296, 478.0], [173.094803, 67.0], [174.092499, 116.0], [181.086899, 138.0], [185.079605, 62.0], [199.097702, 248.0], [202.197601, 60.0], [202.221893, 52.0], [217.015396, 143.0], [217.048996, 113.0], [217.063599, 149.0], [217.099792, 227.0], [243.088196, 263.0], [260.983398, 196.0], [261.0448, 722.0], [261.078491, 262.0], [261.09671, 999.0], [261.131409, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benz[a]anthracen-1-ol, 8-methoxy-3-methyl- (delta mass: 10.1361 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085508:UDN_BG_B_P_Blank_L_004_NEG_07Oct16_Lola-WCSH8005:scan:482", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352926", "EXTRACTSCAN": "31387", "SCANS": "31387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ug0-0390000000-182ee20ba96462435d75"}, "peaks": [[85.192001, 29.0], [99.180801, 25.0], [111.201698, 74.0], [123.181801, 14.0], [127.170197, 85.0], [137.264404, 47.0], [139.189301, 26.0], [141.199997, 37.0], [151.180405, 17.0], [153.340897, 22.0], [155.192307, 42.0], [159.1185, 30.0], [165.119003, 66.0], [167.115005, 69.0], [169.091202, 19.0], [175.206497, 15.0], [177.194107, 51.0], [179.232101, 27.0], [183.125397, 40.0], [185.108795, 28.0], [191.145798, 77.0], [193.196701, 103.0], [195.197906, 87.0], [197.125305, 56.0], [199.152603, 122.0], [207.118607, 16.0], [209.301895, 98.0], [211.222, 30.0], [215.213699, 115.0], [223.2733, 81.0], [225.230896, 126.0], [227.273804, 14.0], [229.238205, 15.0], [235.220703, 200.0], [237.240295, 164.0], [238.177094, 36.0], [239.177597, 173.0], [251.267593, 28.0], [253.200302, 999.0], [253.964096, 47.0], [255.290802, 144.0], [256.150391, 26.0], [259.10141, 23.0], [261.195587, 15.0], [267.268311, 26.0], [269.087891, 91.0], [270.364899, 43.0], [274.81601, 16.0], [279.152802, 616.0], [297.47699, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 25.0785 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:12_Lab_33_M_Neg_MS2_2_28_07_2021:scan:2806", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352927", "EXTRACTSCAN": "31388", "SCANS": "31388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-c4a912305ad01b220a5b"}, "peaks": [[55.0144, 149.0], [57.0345, 149.0], [81.036499, 149.0], [97.999702, 149.0], [116.999397, 149.0], [121.105499, 149.0], [126.912804, 149.0], [129.228104, 149.0], [129.789001, 149.0], [139.112396, 425.0], [139.117203, 149.0], [139.243607, 149.0], [143.685501, 149.0], [153.125595, 149.0], [153.126801, 149.0], [154.129807, 149.0], [156.054993, 149.0], [158.906693, 149.0], [169.158096, 149.0], [170.866394, 149.0], [171.082596, 149.0], [171.137299, 999.0], [171.139999, 999.0], [171.145294, 149.0], [171.154694, 149.0], [171.166702, 149.0], [172.042206, 149.0], [187.084106, 149.0], [197.117599, 276.0], [215.130005, 149.0], [215.134506, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arg-Phe (delta mass: 42.0114 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.184000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:29_b3t2_Nrp:scan:1232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352928", "EXTRACTSCAN": "31389", "SCANS": "31389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03l0-0922000000-6b81f7cf1623889d1898"}, "peaks": [[51.322498, 15.0], [58.028702, 17.0], [69.2985, 17.0], [72.008003, 22.0], [113.071198, 62.0], [127.087303, 18.0], [127.484802, 22.0], [130.097794, 451.0], [147.044495, 289.0], [154.097794, 104.0], [155.082001, 81.0], [155.093796, 40.0], [159.042694, 15.0], [164.070999, 999.0], [169.109604, 54.0], [172.108002, 950.0], [180.077698, 49.0], [197.104904, 52.0], [198.968994, 17.0], [200.1073, 36.0], [214.130493, 111.0], [231.407501, 19.0], [234.160995, 486.0], [259.156891, 33.0], [276.171997, 227.0], [301.168396, 22.0], [308.462402, 19.0], [318.192291, 36.0], [320.162994, 88.0], [345.157806, 228.0], [362.183411, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 152.0841 Da; putative annotation: N/A; putative formula: C9H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S72_neg_2:scan:809", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352929", "EXTRACTSCAN": "31390", "SCANS": "31390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9643000000-c89b625eb82abb4c1863"}, "peaks": [[57.033699, 183.0], [59.012901, 618.0], [71.012802, 436.0], [73.028603, 280.0], [75.007797, 179.0], [78.918297, 163.0], [78.9851, 179.0], [79.956299, 239.0], [80.964302, 673.0], [83.0494, 202.0], [85.028397, 378.0], [87.007896, 204.0], [97.028603, 342.0], [99.044502, 291.0], [101.023903, 210.0], [109.029099, 292.0], [109.065102, 217.0], [111.019203, 376.0], [111.044197, 222.0], [113.023903, 197.0], [115.039299, 163.0], [123.0811, 221.0], [125.059998, 298.0], [127.039398, 179.0], [137.060196, 215.0], [139.075897, 176.0], [149.059799, 161.0], [151.076096, 168.0], [205.064606, 148.0], [216.157394, 160.0], [219.165894, 552.0], [219.191498, 308.0], [225.1129, 160.0], [299.114594, 331.0], [299.151093, 513.0], [327.133911, 215.0], [345.062988, 339.0], [345.102386, 999.0], [345.153687, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 432.1796 Da; putative annotation: N/A; putative formula: C24H24N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_6:scan:3535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352930", "EXTRACTSCAN": "31391", "SCANS": "31391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-010s-9710000000-b5b51bf8b19e4d88572f"}, "peaks": [[55.017899, 151.0], [59.012699, 269.0], [71.012604, 159.0], [72.991898, 171.0], [73.028397, 999.0], [75.007698, 180.0], [79.956299, 508.0], [80.964104, 774.0], [81.033501, 141.0], [83.012802, 112.0], [85.028503, 163.0], [87.0075, 241.0], [87.044098, 154.0], [95.049202, 193.0], [97.028198, 258.0], [99.0075, 251.0], [99.043999, 150.0], [99.9245, 146.0], [101.023499, 224.0], [107.049202, 105.0], [109.028297, 157.0], [111.007301, 161.0], [111.043999, 183.0], [113.0233, 184.0], [113.0597, 145.0], [115.919701, 170.0], [116.927299, 250.0], [121.064796, 162.0], [123.044098, 242.0], [125.023399, 230.0], [125.060402, 116.0], [135.044296, 188.0], [137.060196, 160.0], [139.038895, 194.0], [139.075302, 149.0], [145.050201, 106.0], [149.059799, 126.0], [151.075699, 147.0], [153.054703, 210.0], [161.060593, 112.0], [163.075699, 111.0], [165.054794, 129.0], [179.070908, 213.0], [181.049606, 110.0], [193.085907, 128.0], [218.6474, 285.0], [218.674698, 379.0], [303.131104, 114.0], [303.165802, 119.0], [595.209595, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol - 40.0 eV (delta mass: 170.0849 Da; putative annotation: N/A; putative formula: C11H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Mixte_100uM_NEG_09:scan:2227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352931", "EXTRACTSCAN": "31392", "SCANS": "31392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-3925000000-7a918b5c11142c42e878"}, "peaks": [[58.004601, 19.0], [59.009899, 12.0], [59.0126, 123.0], [68.1035, 19.0], [71.012604, 227.0], [72.991997, 43.0], [85.028, 17.0], [87.0075, 16.0], [89.017799, 11.0], [89.0233, 265.0], [99.924698, 18.0], [101.0233, 44.0], [113.023499, 31.0], [115.919296, 11.0], [116.049797, 40.0], [116.927299, 14.0], [119.033798, 19.0], [126.889801, 14.0], [127.872398, 20.0], [128.880005, 20.0], [129.878494, 56.0], [131.034195, 47.0], [142.065399, 62.0], [143.060699, 69.0], [144.865494, 10.0], [149.044998, 57.0], [156.081406, 11.0], [159.091995, 33.0], [169.076401, 68.0], [171.092194, 37.0], [172.8703, 13.0], [173.868607, 28.0], [181.076599, 18.0], [183.0923, 871.0], [197.108002, 120.0], [199.850693, 22.0], [207.092102, 52.0], [225.103195, 350.0], [231.113495, 23.0], [275.150513, 23.0], [276.785889, 18.0], [285.122589, 12.0], [321.14621, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cefaclor (delta mass: 60.1764 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "426.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S3_W1:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352932", "EXTRACTSCAN": "31393", "SCANS": "31393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1839300000-34eee1736460fbbfd785"}, "peaks": [[91.052002, 203.0], [147.046402, 258.0], [192.067703, 922.0], [242.192505, 497.0], [346.247589, 198.0], [366.033813, 102.0], [390.241089, 999.0], [426.178986, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 106.1591 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081049:OMICS_ICL104_Cal04_24hr_3_PLipid_030_NEG_150mm_16Feb16_Polaroid_HSST3-02:scan:7412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352933", "EXTRACTSCAN": "31394", "SCANS": "31394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0005900000-46d73e743f83c3675100"}, "peaks": [[126.0867, 26.0], [134.217606, 14.0], [142.902695, 18.0], [157.1745, 44.0], [187.3284, 46.0], [213.185593, 22.0], [215.212097, 23.0], [247.917404, 29.0], [270.753998, 35.0], [272.151794, 17.0], [281.085785, 43.0], [299.020294, 40.0], [301.2052, 22.0], [327.188507, 44.0], [328.268799, 45.0], [349.189301, 60.0], [352.444885, 25.0], [356.416107, 81.0], [357.166595, 59.0], [359.029114, 16.0], [365.609192, 42.0], [373.342194, 77.0], [375.282196, 68.0], [381.395294, 664.0], [400.409607, 31.0], [401.36441, 27.0], [403.309113, 999.0], [405.160614, 62.0], [409.243195, 26.0], [417.324585, 25.0], [418.109589, 120.0], [419.384094, 109.0], [429.461212, 24.0], [432.529785, 43.0], [435.0177, 51.0], [437.623108, 55.0], [445.345215, 271.0], [446.261902, 116.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 380.1629 Da; putative annotation: N/A; putative formula: C15H30N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096855_n:scan:1413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352934", "EXTRACTSCAN": "31395", "SCANS": "31395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-9230000000-ac108c3b4bf0a1f53646"}, "peaks": [[59.012299, 673.0], [63.6003, 146.0], [69.591599, 168.0], [71.012398, 820.0], [73.028099, 175.0], [80.524803, 166.0], [89.022903, 999.0], [96.7034, 217.0], [101.028702, 159.0], [117.594299, 211.0], [125.023003, 433.0], [131.033707, 282.0], [204.834305, 192.0], [208.126999, 183.0], [211.081497, 198.0], [293.084412, 253.0], [297.15329, 326.0], [342.297699, 204.0], [493.174591, 216.0], [516.461609, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 340.2043 Da; putative annotation: N/A; putative formula: C15H28N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ135_neg_1:scan:2832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352935", "EXTRACTSCAN": "31396", "SCANS": "31396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ar-9610110000-a5c8484474d43f29596b"}, "peaks": [[57.033798, 406.0], [59.012901, 587.0], [59.247799, 140.0], [69.033699, 169.0], [71.0131, 223.0], [71.336098, 151.0], [72.992203, 384.0], [73.028702, 356.0], [78.917999, 184.0], [79.956299, 306.0], [80.916, 227.0], [80.964203, 239.0], [83.049301, 381.0], [85.028297, 284.0], [87.007797, 329.0], [95.049202, 185.0], [96.959099, 532.0], [97.028503, 215.0], [99.044296, 185.0], [101.023399, 170.0], [107.049103, 167.0], [109.0653, 175.0], [111.044403, 155.0], [113.060204, 183.0], [115.0392, 139.0], [116.927597, 165.0], [121.0653, 234.0], [125.059799, 181.0], [126.904404, 520.0], [135.081604, 199.0], [137.060806, 147.0], [139.075699, 149.0], [149.059998, 185.0], [149.096893, 220.0], [153.054596, 138.0], [160.841599, 177.0], [163.075699, 237.0], [165.091202, 164.0], [177.091095, 162.0], [187.075806, 145.0], [225.234695, 168.0], [225.256302, 167.0], [255.142303, 164.0], [278.998993, 145.0], [289.863403, 148.0], [321.225891, 151.0], [357.204895, 160.0], [445.21991, 184.0], [489.256195, 749.0], [533.224792, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLELACTIC ACID (delta mass: 128.9736 Da; putative annotation: N/A; putative formula: C2N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Contacto:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352936", "EXTRACTSCAN": "31397", "SCANS": "31397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0960000000-c09d43c38e4420694d07"}, "peaks": [[68.995499, 14.0], [72.008598, 41.0], [73.040199, 36.0], [74.0242, 31.0], [116.042999, 10.0], [116.050499, 188.0], [127.9664, 138.0], [130.065994, 999.0], [142.066101, 58.0], [159.092804, 10.0], [173.971695, 85.0], [203.082596, 54.0], [213.0345, 327.0], [232.028503, 73.0], [241.029297, 83.0], [257.024109, 11.0], [259.039886, 78.0], [265.120789, 12.0], [287.034698, 516.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 703.537 Da; putative annotation: N/A; putative formula: C39H65N11O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "882.593000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:540_SFG-WM_n:scan:6966", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352937", "EXTRACTSCAN": "31398", "SCANS": "31398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5900000000-6df987e67c566bc19188"}, "peaks": [[76.8386, 31.0], [83.012802, 47.0], [85.028702, 72.0], [87.007896, 57.0], [89.023499, 999.0], [95.012802, 59.0], [95.685997, 31.0], [101.023499, 891.0], [101.030899, 50.0], [103.416901, 29.0], [113.023499, 413.0], [119.033897, 281.0], [131.033997, 51.0], [131.644302, 30.0], [143.0336, 94.0], [145.583099, 29.0], [149.0439, 35.0], [149.396301, 34.0], [161.044601, 62.0], [215.783997, 34.0], [215.803696, 50.0], [262.650909, 35.0], [263.237396, 47.0], [329.078705, 35.0], [393.371704, 48.0], [418.400604, 40.0], [674.641602, 117.0], [728.960571, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 545.551 Da; putative annotation: N/A; putative formula: C33H67N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "724.607000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:729_SPC-WM_n:scan:4540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352938", "EXTRACTSCAN": "31399", "SCANS": "31399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7920000000-b6bb0a8cb76334edcc73"}, "peaks": [[78.957901, 32.0], [83.012901, 61.0], [85.028702, 103.0], [87.007698, 46.0], [88.313103, 17.0], [89.023598, 999.0], [89.0289, 18.0], [89.029999, 32.0], [89.383202, 14.0], [95.012901, 53.0], [99.008698, 18.0], [101.023598, 800.0], [101.031197, 32.0], [113.023598, 409.0], [119.033997, 201.0], [131.033997, 40.0], [143.034195, 47.0], [152.9953, 87.0], [161.044998, 61.0], [165.5634, 15.0], [174.229401, 15.0], [179.053894, 16.0], [221.647003, 16.0], [235.206406, 42.0], [244.123199, 14.0], [261.221008, 32.0], [265.251099, 23.0], [280.988312, 18.0], [281.248291, 63.0], [282.281311, 35.0], [283.264404, 207.0], [284.266815, 55.0], [305.020996, 30.0], [305.0578, 34.0], [305.247009, 23.0], [308.296295, 100.0], [473.423187, 18.0], [500.320709, 20.0], [532.516113, 23.0], [562.521301, 125.0], [635.672729, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 130.0787 Da; putative annotation: N/A; putative formula: C10H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S11_neg_1:scan:936", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352939", "EXTRACTSCAN": "31400", "SCANS": "31400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4933000000-320c78da8f2f5d0d73f7"}, "peaks": [[57.033798, 239.0], [59.012901, 329.0], [71.012901, 171.0], [72.992302, 147.0], [73.028503, 165.0], [83.0495, 163.0], [85.028702, 242.0], [87.008003, 223.0], [95.049599, 128.0], [97.028999, 169.0], [99.007797, 125.0], [99.044296, 189.0], [109.029404, 127.0], [109.064697, 151.0], [111.044502, 232.0], [113.023399, 151.0], [113.059601, 129.0], [123.044701, 209.0], [123.081001, 155.0], [125.060303, 241.0], [135.044495, 162.0], [135.081406, 147.0], [137.060501, 291.0], [147.081299, 133.0], [149.060104, 149.0], [149.096603, 193.0], [151.076004, 248.0], [163.076202, 196.0], [165.092499, 165.0], [167.070999, 130.0], [175.076096, 155.0], [175.112595, 174.0], [177.054596, 146.0], [177.0914, 195.0], [179.070801, 127.0], [189.092194, 153.0], [191.1082, 220.0], [193.087494, 166.0], [201.091599, 152.0], [201.128998, 157.0], [205.087097, 184.0], [219.102295, 308.0], [245.118805, 132.0], [263.09491, 205.0], [263.130798, 262.0], [281.10379, 182.0], [281.139008, 141.0], [325.092896, 770.0], [325.13089, 999.0], [325.179413, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Furancarboxylic acid, tetrahydro-4-methylene-2-octyl-5-oxo-, (2R,3S)-rel- (delta mass: 276.1349 Da; putative annotation: N/A; putative formula: C10H21N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:73:scan:4037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352940", "EXTRACTSCAN": "31401", "SCANS": "31401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090010000-f0d89de09a452daedcf1"}, "peaks": [[112.987396, 43.0], [186.657501, 12.0], [209.153595, 999.0], [248.432999, 11.0], [253.144806, 116.0], [441.30011, 21.0], [485.290314, 99.0], [529.278687, 211.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 196.1108 Da; putative annotation: N/A; putative formula: C12H12N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094531:240411_LFX_Olea_europa_MeOH_extract_E1_neg_1uL:scan:4030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352941", "EXTRACTSCAN": "31402", "SCANS": "31402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0040-4902100000-531dc3b16b9122d8931a"}, "peaks": [[55.475101, 62.0], [56.196899, 58.0], [56.536701, 67.0], [57.4799, 59.0], [59.012501, 206.0], [69.033203, 146.0], [71.012398, 302.0], [71.4533, 73.0], [73.399902, 67.0], [85.028397, 82.0], [89.023102, 400.0], [89.4002, 64.0], [95.049103, 81.0], [101.023102, 282.0], [110.637299, 73.0], [113.023201, 87.0], [116.926903, 78.0], [119.033798, 226.0], [123.043404, 86.0], [129.634903, 70.0], [135.782196, 77.0], [137.059906, 106.0], [139.111801, 326.0], [143.903198, 73.0], [153.054901, 223.0], [159.783401, 71.0], [165.076004, 356.0], [183.101898, 999.0], [185.117096, 228.0], [197.119095, 117.0], [211.358505, 77.0], [225.111496, 105.0], [246.145599, 86.0], [273.276886, 75.0], [309.118286, 367.0], [325.115387, 99.0], [327.129608, 679.0], [493.22821, 474.0], [536.753418, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 134.0362 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:1643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352942", "EXTRACTSCAN": "31403", "SCANS": "31403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059j-3930000000-4b115c9116bbe94d820f"}, "peaks": [[50.978001, 36.0], [51.612499, 34.0], [59.012501, 319.0], [62.2798, 37.0], [71.012497, 267.0], [72.991096, 49.0], [74.023201, 41.0], [77.487198, 40.0], [85.027702, 54.0], [89.022903, 555.0], [91.796799, 61.0], [91.802498, 75.0], [95.926201, 37.0], [96.783997, 37.0], [99.007103, 56.0], [101.023102, 213.0], [109.028397, 56.0], [113.022797, 128.0], [113.179802, 36.0], [119.033501, 134.0], [121.028099, 173.0], [122.035599, 101.0], [123.0438, 856.0], [139.038803, 234.0], [149.0233, 999.0], [151.039093, 69.0], [154.026001, 61.0], [157.940598, 47.0], [167.033493, 555.0], [179.055298, 102.0], [191.034103, 111.0], [209.044495, 849.0], [218.4832, 45.0], [239.055695, 479.0], [269.066803, 104.0], [300.633392, 48.0], [325.905701, 54.0], [341.105194, 72.0], [409.098389, 45.0], [409.248291, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 140.0838 Da; putative annotation: (1-Hydroxycyclohexyl)acetic acid; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352943", "EXTRACTSCAN": "31404", "SCANS": "31404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9450000000-7fe34186e87e3ed90700"}, "peaks": [[57.033501, 339.0], [59.012798, 999.0], [71.012802, 79.0], [72.992104, 39.0], [73.028503, 108.0], [75.007698, 29.0], [83.012703, 28.0], [83.0494, 34.0], [85.028503, 99.0], [87.007698, 379.0], [87.0439, 32.0], [89.023598, 41.0], [97.064796, 143.0], [99.043999, 60.0], [101.0233, 69.0], [109.064796, 30.0], [111.043999, 34.0], [113.0233, 25.0], [113.059799, 65.0], [115.039001, 120.0], [123.080299, 27.0], [125.060097, 55.0], [125.095901, 28.0], [127.039101, 49.0], [127.0755, 54.0], [129.054794, 60.0], [137.095901, 29.0], [139.075394, 53.0], [141.091507, 41.0], [143.070404, 74.0], [147.028503, 33.0], [151.075104, 26.0], [153.091705, 34.0], [155.070404, 42.0], [157.049896, 58.0], [167.106995, 60.0], [169.086502, 55.0], [183.101395, 26.0], [211.099197, 37.0], [211.133408, 190.0], [213.077896, 86.0], [213.1129, 281.0], [215.091904, 40.0], [219.595306, 26.0], [229.106995, 42.0], [229.143906, 28.0], [255.086807, 30.0], [255.122803, 51.0], [273.098206, 110.0], [273.133698, 627.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 86.0364 Da; putative annotation: N/A; putative formula: C4H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_53_Col_FR_6h_5ul_ddms2:scan:2317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352944", "EXTRACTSCAN": "31405", "SCANS": "31405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9600000000-b951e5f9fd26755f200a"}, "peaks": [[53.143299, 46.0], [55.861801, 46.0], [57.194901, 44.0], [59.012699, 999.0], [61.987202, 61.0], [64.043701, 42.0], [69.165703, 54.0], [70.3293, 42.0], [71.012703, 480.0], [72.991798, 52.0], [73.552101, 45.0], [74.023598, 68.0], [85.028297, 106.0], [87.525398, 42.0], [87.9412, 44.0], [89.023201, 355.0], [89.455902, 43.0], [92.561203, 46.0], [99.055199, 60.0], [101.023201, 136.0], [104.3862, 44.0], [109.559196, 52.0], [113.023201, 159.0], [119.033798, 73.0], [122.023598, 725.0], [128.033997, 236.0], [138.774399, 42.0], [141.065704, 47.0], [143.044998, 212.0], [153.065598, 49.0], [182.871201, 42.0], [199.3349, 53.0], [210.087296, 62.0], [218.877304, 84.0], [218.884796, 80.0], [278.757507, 46.0], [303.446411, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 602.3461 Da; putative annotation: N/A; putative formula: C27H50N6O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "783.418000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_13RF4435_NEG:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352945", "EXTRACTSCAN": "31406", "SCANS": "31406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410100600-f889174d438f5f77674e"}, "peaks": [[59.0126, 201.0], [68.034798, 405.0], [69.289703, 77.0], [71.012497, 192.0], [71.145103, 77.0], [77.197899, 74.0], [82.997803, 71.0], [89.023003, 256.0], [97.005699, 107.0], [101.023003, 300.0], [119.033096, 183.0], [135.095901, 84.0], [163.059799, 97.0], [215.189606, 99.0], [291.628906, 107.0], [444.454315, 87.0], [475.921112, 89.0], [637.810486, 84.0], [737.413574, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 166.0997 Da; putative annotation: N/A; putative formula: C10H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352946", "EXTRACTSCAN": "31407", "SCANS": "31407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9700100000-6381b39be97a3dde60de"}, "peaks": [[57.033501, 128.0], [59.012699, 735.0], [71.012802, 969.0], [72.992104, 464.0], [73.028397, 328.0], [75.007698, 353.0], [81.033699, 100.0], [83.049202, 171.0], [85.028503, 693.0], [87.007698, 335.0], [87.0439, 98.0], [95.049004, 229.0], [97.028198, 228.0], [98.059898, 97.0], [99.007401, 214.0], [99.0439, 200.0], [101.023499, 139.0], [103.002403, 149.0], [109.064598, 122.0], [111.044296, 154.0], [113.0233, 210.0], [115.039001, 737.0], [117.018303, 116.0], [121.0653, 132.0], [123.0439, 163.0], [125.0233, 186.0], [125.059601, 161.0], [127.0392, 169.0], [131.034103, 116.0], [135.044495, 120.0], [137.060394, 172.0], [139.038696, 104.0], [139.075302, 160.0], [147.029007, 219.0], [149.059296, 93.0], [151.076294, 101.0], [153.055496, 140.0], [157.049393, 218.0], [163.075897, 145.0], [165.054199, 94.0], [165.090607, 110.0], [169.072006, 96.0], [177.091995, 116.0], [185.045197, 93.0], [193.087402, 98.0], [222.707901, 365.0], [359.12619, 116.0], [367.139313, 165.0], [385.150696, 156.0], [403.165588, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 260.1417 Da; putative annotation: N/A; putative formula: C9H20N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_084:scan:3327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352947", "EXTRACTSCAN": "31408", "SCANS": "31408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9700000000-11f560c821b41c228d78"}, "peaks": [[57.033298, 528.0], [59.0126, 999.0], [69.033897, 137.0], [71.0131, 110.0], [71.0494, 185.0], [72.991898, 401.0], [73.028099, 515.0], [80.963699, 96.0], [83.049301, 238.0], [85.027802, 295.0], [87.007103, 509.0], [87.043701, 204.0], [95.049202, 179.0], [96.958397, 260.0], [97.028297, 176.0], [97.064697, 244.0], [99.044403, 217.0], [100.932602, 158.0], [109.0644, 206.0], [111.043198, 290.0], [111.079903, 147.0], [113.022697, 274.0], [113.058899, 164.0], [116.926697, 459.0], [121.063202, 151.0], [123.080803, 137.0], [125.058403, 154.0], [125.096703, 112.0], [126.903099, 126.0], [127.038803, 238.0], [129.055405, 143.0], [135.080002, 183.0], [137.094803, 167.0], [139.075302, 208.0], [141.055298, 156.0], [151.073898, 166.0], [165.089493, 217.0], [175.110992, 113.0], [177.091202, 131.0], [189.090103, 131.0], [203.104202, 137.0], [259.127991, 111.0], [261.183807, 120.0], [305.211212, 180.0], [331.190704, 170.0], [437.191315, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 195.0402 Da; putative annotation: N/A; putative formula: C7HN9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2550:scan:3959", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352948", "EXTRACTSCAN": "31409", "SCANS": "31409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9212000000-df5a2348ab6670ed5d56"}, "peaks": [[55.019798, 63.0], [59.0158, 519.0], [72.992798, 866.0], [73.0289, 469.0], [85.034897, 857.0], [89.024696, 399.0], [95.013802, 247.0], [113.030899, 180.0], [131.034897, 580.0], [145.0979, 204.0], [193.0354, 117.0], [235.052795, 583.0], [388.1875, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4H-Furo[3,2-b]pyrrole-5-carboxylic acid (delta mass: 196.8559 Da; putative annotation: N/A; putative formula: CHNO-1P6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "346.876000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048170TP96_3Philic_P3c3_01_14234:scan:7530", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352949", "EXTRACTSCAN": "31410", "SCANS": "31410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-1292000000-b0c3a901ba9995e7f868"}, "peaks": [[60.5895, 47.0], [61.045101, 37.0], [96.960297, 388.0], [116.9291, 105.0], [132.013702, 108.0], [134.046707, 155.0], [144.041306, 178.0], [148.365997, 50.0], [152.108093, 108.0], [156.893799, 73.0], [166.0345, 105.0], [180.981598, 115.0], [203.054596, 118.0], [215.472504, 45.0], [222.955307, 157.0], [223.961395, 118.0], [228.132294, 92.0], [230.053101, 29.0], [240.957703, 157.0], [256.152893, 110.0], [256.962585, 155.0], [257.148499, 34.0], [258.884186, 108.0], [272.019897, 68.0], [274.881104, 999.0], [274.973999, 136.0], [275.316589, 34.0], [275.401306, 55.0], [275.81131, 37.0], [275.879608, 207.0], [276.880188, 76.0], [277.87561, 220.0], [277.917389, 37.0], [280.89151, 118.0], [284.439209, 47.0], [292.0354, 68.0], [292.89151, 679.0], [293.264893, 73.0], [293.925293, 55.0], [301.252014, 89.0], [312.990387, 87.0], [314.905487, 155.0], [326.968903, 97.0], [330.018707, 37.0], [330.843292, 39.0], [331.733612, 71.0], [344.966492, 47.0], [345.0755, 89.0], [345.263397, 131.0], [347.053009, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 364.153 Da; putative annotation: N/A; putative formula: C19H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352950", "EXTRACTSCAN": "31411", "SCANS": "31411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gi-9600010000-a6f7abc76995b5e769e9"}, "peaks": [[57.033501, 141.0], [59.012699, 240.0], [71.012901, 178.0], [72.992104, 499.0], [73.028503, 999.0], [75.007797, 229.0], [78.958199, 234.0], [79.956398, 395.0], [80.964203, 767.0], [81.033401, 135.0], [83.013, 186.0], [83.049301, 184.0], [85.028297, 177.0], [87.007797, 397.0], [87.0439, 203.0], [95.049004, 159.0], [97.028503, 332.0], [99.007698, 299.0], [99.044197, 209.0], [101.023598, 303.0], [111.007599, 175.0], [111.044098, 203.0], [113.023003, 324.0], [113.0597, 186.0], [115.039101, 139.0], [121.0644, 163.0], [123.044197, 208.0], [125.023003, 159.0], [125.059898, 169.0], [127.039101, 177.0], [137.059906, 237.0], [139.039398, 174.0], [145.049896, 127.0], [151.075607, 215.0], [153.055298, 170.0], [163.075699, 198.0], [165.054703, 142.0], [167.070694, 158.0], [175.076202, 138.0], [177.054794, 131.0], [177.091202, 153.0], [179.070999, 212.0], [187.076706, 149.0], [195.066193, 127.0], [225.875107, 149.0], [299.127991, 133.0], [419.172607, 144.0], [451.200806, 138.0], [526.916687, 129.0], [527.190308, 772.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(4-Chloro-1H-indol-3-yl)acetic acid (delta mass: 85.062 Da; putative annotation: N/A; putative formula: C3H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2aro_neg:scan:17096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352951", "EXTRACTSCAN": "31412", "SCANS": "31412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-1900000000-e7c2d34e651b2d51eaae"}, "peaks": [[50.491699, 78.0], [52.577999, 74.0], [71.849602, 78.0], [92.217598, 147.0], [92.222397, 123.0], [102.055397, 97.0], [127.049896, 121.0], [128.034195, 999.0], [137.321899, 92.0], [146.044495, 339.0], [164.037399, 393.0], [164.070206, 298.0], [165.747101, 82.0], [275.070099, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 140.0629 Da; putative annotation: N/A; putative formula: C11H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ66_neg_1:scan:1199", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352952", "EXTRACTSCAN": "31413", "SCANS": "31413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9510010000-c33d32627650b104ade9"}, "peaks": [[57.033501, 269.0], [59.012798, 752.0], [69.033699, 159.0], [71.012901, 227.0], [71.0495, 191.0], [72.992104, 453.0], [73.028503, 286.0], [75.008003, 140.0], [79.9561, 154.0], [80.964302, 224.0], [83.049202, 221.0], [85.028503, 322.0], [87.007599, 423.0], [87.0438, 137.0], [96.959, 851.0], [97.028198, 167.0], [97.065002, 157.0], [99.007896, 187.0], [99.044296, 232.0], [107.049599, 156.0], [111.044098, 295.0], [113.0233, 248.0], [116.928001, 167.0], [121.0644, 143.0], [123.044502, 211.0], [123.080704, 174.0], [125.060097, 228.0], [126.903999, 237.0], [135.080505, 163.0], [139.039597, 178.0], [149.096298, 226.0], [157.064606, 192.0], [175.075806, 140.0], [175.111496, 139.0], [185.097198, 171.0], [187.113495, 142.0], [199.113205, 141.0], [201.091797, 142.0], [211.112396, 157.0], [225.159698, 195.0], [227.143906, 154.0], [229.122696, 165.0], [271.136597, 162.0], [271.169495, 191.0], [303.163208, 158.0], [315.160187, 202.0], [359.150696, 203.0], [447.122101, 161.0], [465.153992, 169.0], [509.133514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 692.6993 Da; putative annotation: N/A; putative formula: C38H84N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.755000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SFG-WM_n:scan:7350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352953", "EXTRACTSCAN": "31414", "SCANS": "31414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-37fbef19192d51ed9b2b"}, "peaks": [[85.028198, 91.0], [87.007599, 61.0], [89.023399, 999.0], [90.026604, 68.0], [95.012802, 38.0], [97.865196, 32.0], [100.051598, 32.0], [101.0233, 878.0], [102.026398, 48.0], [110.031998, 40.0], [113.023499, 444.0], [114.026497, 65.0], [119.0336, 223.0], [131.034195, 42.0], [143.034103, 91.0], [144.035995, 40.0], [159.496506, 33.0], [161.044006, 78.0], [179.055695, 41.0], [180.468002, 36.0], [217.295395, 41.0], [305.031403, 64.0], [381.376404, 54.0], [382.375, 69.0], [588.522522, 39.0], [663.644897, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 679.1518 Da; putative annotation: N/A; putative formula: C30H29N7O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:625_SPC-WM_n:scan:6617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352954", "EXTRACTSCAN": "31415", "SCANS": "31415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-6911003000-076998ab21aa7ba0fd73"}, "peaks": [[81.687599, 34.0], [85.028702, 73.0], [89.017799, 77.0], [89.023598, 999.0], [101.023598, 735.0], [106.378899, 39.0], [113.023598, 337.0], [119.034203, 269.0], [131.033493, 73.0], [143.034302, 77.0], [161.044907, 36.0], [168.042892, 63.0], [179.056, 61.0], [272.281189, 38.0], [280.264893, 159.0], [305.059906, 91.0], [323.332092, 68.0], [369.3367, 57.0], [394.371307, 68.0], [550.530884, 48.0], [632.597473, 497.0], [650.612427, 96.0], [805.881226, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 336.1941 Da; putative annotation: N/A; putative formula: C19H28O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352955", "EXTRACTSCAN": "31416", "SCANS": "31416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-8910000000-14f0341e5b30a849776c"}, "peaks": [[57.033501, 224.0], [59.012901, 172.0], [68.994698, 193.0], [69.033401, 84.0], [71.012901, 176.0], [71.049004, 77.0], [72.992203, 115.0], [73.028397, 200.0], [75.007698, 94.0], [83.049103, 177.0], [85.028397, 454.0], [87.044098, 58.0], [89.0233, 60.0], [95.012703, 115.0], [97.028397, 176.0], [97.064499, 61.0], [99.007698, 349.0], [99.044098, 112.0], [101.023399, 91.0], [109.065201, 70.0], [111.0439, 105.0], [112.984703, 459.0], [113.0233, 476.0], [115.039001, 68.0], [119.034599, 47.0], [123.007301, 62.0], [123.044098, 89.0], [123.080299, 56.0], [125.023003, 74.0], [137.059906, 53.0], [139.075394, 120.0], [141.018402, 999.0], [141.029602, 83.0], [156.820099, 49.0], [159.030304, 61.0], [167.033707, 65.0], [167.138504, 51.0], [205.123199, 55.0], [221.671402, 112.0], [221.692902, 64.0], [269.139496, 240.0], [321.227386, 51.0], [335.186798, 190.0], [513.227783, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 208.1102 Da; putative annotation: N/A; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352956", "EXTRACTSCAN": "31417", "SCANS": "31417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7914000000-777a297b05dff569b7e5"}, "peaks": [[57.0336, 214.0], [59.012798, 357.0], [71.013, 192.0], [72.992203, 439.0], [73.028503, 303.0], [75.007797, 186.0], [83.012802, 115.0], [85.028603, 212.0], [87.007698, 298.0], [87.044296, 139.0], [95.049004, 132.0], [97.028503, 188.0], [99.044098, 178.0], [101.023201, 133.0], [109.028503, 121.0], [111.044296, 186.0], [113.023399, 132.0], [115.039101, 105.0], [121.064903, 145.0], [123.044403, 177.0], [125.059998, 141.0], [127.038902, 113.0], [135.080795, 132.0], [137.060593, 185.0], [149.060196, 158.0], [149.096298, 121.0], [151.075897, 149.0], [161.060196, 114.0], [163.075806, 181.0], [165.055801, 177.0], [165.091293, 131.0], [167.070404, 137.0], [175.075806, 139.0], [177.054794, 124.0], [177.092499, 169.0], [179.071106, 173.0], [189.091507, 149.0], [191.070999, 139.0], [193.086502, 108.0], [203.107605, 192.0], [205.086304, 126.0], [207.102097, 130.0], [219.1026, 125.0], [221.118103, 106.0], [265.109314, 115.0], [309.098694, 124.0], [353.127686, 106.0], [367.139099, 126.0], [385.109802, 513.0], [385.159088, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 113.0481 Da; putative annotation: N/A; putative formula: C5H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "290.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352957", "EXTRACTSCAN": "31418", "SCANS": "31418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-9600000000-693987a37e9542b7d56c"}, "peaks": [[50.5797, 21.0], [55.017502, 170.0], [57.032902, 28.0], [58.0284, 299.0], [59.012501, 198.0], [68.831703, 22.0], [71.012299, 248.0], [75.007301, 38.0], [81.033203, 94.0], [82.028397, 30.0], [83.012497, 227.0], [84.0439, 58.0], [85.028099, 61.0], [87.007301, 999.0], [91.793297, 27.0], [94.028603, 82.0], [96.044197, 123.0], [98.060097, 51.0], [108.043999, 199.0], [109.028198, 101.0], [110.059898, 69.0], [112.032303, 30.0], [112.038696, 177.0], [122.059898, 58.0], [126.054703, 196.0], [126.7873, 33.0], [128.033997, 437.0], [138.054504, 156.0], [140.070999, 43.0], [142.049606, 100.0], [150.054794, 69.0], [154.050003, 112.0], [168.065094, 60.0], [170.045105, 35.0], [194.045105, 34.0], [200.055695, 34.0], [290.088501, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 158.1168 Da; putative annotation: N/A; putative formula: C6H14N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_505:scan:7999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352958", "EXTRACTSCAN": "31419", "SCANS": "31419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-4900000000-10ae8e97c2b8252d968a"}, "peaks": [[57.034, 999.0], [63.023499, 264.0], [65.002701, 467.0], [65.0392, 196.0], [67.0186, 57.0], [69.034401, 43.0], [79.055298, 24.0], [79.957199, 21.0], [81.034599, 44.0], [83.050201, 76.0], [89.039597, 175.0], [91.055199, 162.0], [93.034302, 69.0], [95.050102, 90.0], [99.926102, 25.0], [101.040001, 40.0], [102.047501, 264.0], [103.055397, 170.0], [104.0271, 52.0], [105.034698, 76.0], [107.050499, 120.0], [107.086899, 41.0], [115.055397, 98.0], [117.034798, 138.0], [117.071198, 20.0], [119.050201, 191.0], [121.029602, 60.0], [121.065804, 27.0], [130.042404, 729.0], [131.050201, 347.0], [132.021805, 730.0], [133.029495, 109.0], [133.065903, 78.0], [135.045502, 65.0], [136.052795, 61.0], [137.061295, 20.0], [143.050293, 130.0], [145.029602, 581.0], [146.037399, 66.0], [147.045395, 79.0], [151.076797, 20.0], [157.065994, 26.0], [158.037994, 22.0], [159.045105, 88.0], [160.0168, 172.0], [161.024796, 27.0], [163.040207, 126.0], [164.048798, 42.0], [174.033295, 19.0], [187.040405, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 61.9815 Da; putative annotation: N/A; putative formula: CH2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-NP-Mid-T2-2-E128_IR002__248:scan:2717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352959", "EXTRACTSCAN": "31420", "SCANS": "31420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9500000000-24016dd354aa6fb4383c"}, "peaks": [[53.471901, 99.0], [53.6954, 116.0], [58.202499, 105.0], [58.807499, 94.0], [59.012199, 999.0], [60.0159, 128.0], [60.9841, 122.0], [71.0121, 651.0], [80.278999, 117.0], [81.420998, 122.0], [89.022697, 551.0], [90.026199, 210.0], [92.0504, 160.0], [92.926003, 165.0], [101.022903, 189.0], [102.0261, 124.0], [102.831497, 125.0], [113.022797, 244.0], [116.453102, 123.0], [124.802002, 133.0], [125.6222, 126.0], [133.482697, 158.0], [177.018097, 266.0], [187.296799, 131.0], [189.5914, 122.0], [193.0457, 281.0], [240.854004, 132.0], [408.024109, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 203.0815 Da; putative annotation: Massbank:RP014511 N-Acetyl-D-Mannosamine|aldehydo-N-acetyl-D-mannosamine|N-[(2R,3S,4R,5S)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:4373", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352960", "EXTRACTSCAN": "31421", "SCANS": "31421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9762000000-3d1279c5e0410e8225e2"}, "peaks": [[59.013901, 330.0], [61.994801, 165.0], [71.011497, 330.0], [85.0271, 142.0], [87.005699, 142.0], [89.021599, 999.0], [96.961403, 142.0], [99.007797, 142.0], [101.020401, 661.0], [113.026299, 165.0], [119.0327, 330.0], [131.036896, 330.0], [157.016205, 142.0], [159.010696, 142.0], [161.035599, 165.0], [179.055099, 165.0], [201.025604, 142.0], [202.059006, 165.0], [204.250504, 142.0], [205.113007, 142.0], [220.021301, 142.0], [221.066895, 165.0], [233.172195, 142.0], [248.985901, 165.0], [262.050415, 165.0], [284.0448, 142.0], [284.281708, 142.0], [322.034698, 142.0], [322.223907, 142.0], [338.970093, 142.0], [352.898895, 142.0], [382.361389, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 326.137 Da; putative annotation: 1-Hydroxy-1-(4-methoxyphenyl)propan-2-yl hexopyranoside; putative formula: C16H22O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_8:scan:1700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352961", "EXTRACTSCAN": "31422", "SCANS": "31422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-9710100000-e6c2bd69fa973234263c"}, "peaks": [[57.033501, 211.0], [59.012798, 314.0], [71.012703, 175.0], [72.991997, 291.0], [73.028503, 520.0], [75.007698, 208.0], [78.957901, 225.0], [79.956299, 531.0], [80.964302, 999.0], [85.028397, 281.0], [87.007896, 380.0], [87.043999, 129.0], [94.979797, 140.0], [95.049202, 175.0], [97.028503, 244.0], [99.0075, 205.0], [99.043999, 155.0], [101.023201, 266.0], [107.049004, 164.0], [109.064796, 127.0], [111.007698, 217.0], [111.044197, 215.0], [113.023003, 241.0], [113.059799, 148.0], [115.039398, 129.0], [121.065201, 142.0], [123.043602, 126.0], [125.023399, 189.0], [125.059998, 165.0], [127.038902, 202.0], [133.065308, 125.0], [137.023102, 139.0], [137.059799, 184.0], [139.0392, 259.0], [143.033997, 123.0], [149.060196, 182.0], [151.075699, 151.0], [153.054993, 125.0], [165.055298, 150.0], [167.069901, 141.0], [169.050201, 138.0], [175.075699, 144.0], [177.0914, 158.0], [179.070694, 127.0], [203.070999, 147.0], [217.122192, 149.0], [225.675095, 148.0], [261.111511, 152.0], [443.15329, 169.0], [487.126007, 859.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 122.037 Da; putative annotation: N/A; putative formula: C7H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096858_n:scan:332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352962", "EXTRACTSCAN": "31423", "SCANS": "31423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9360000000-4ec3a73de36d201519a6"}, "peaks": [[51.856899, 85.0], [57.033001, 130.0], [59.012299, 390.0], [64.185799, 90.0], [71.012299, 381.0], [72.9916, 151.0], [73.027802, 221.0], [75.007103, 218.0], [79.149803, 90.0], [83.0485, 104.0], [84.385399, 87.0], [85.027901, 270.0], [87.007202, 147.0], [87.043602, 255.0], [96.958603, 378.0], [97.028198, 199.0], [99.043602, 247.0], [101.022598, 132.0], [113.023399, 126.0], [113.058899, 93.0], [115.038803, 274.0], [123.044098, 115.0], [139.038895, 97.0], [149.992203, 105.0], [151.038193, 100.0], [153.018097, 223.0], [153.053696, 111.0], [198.145996, 99.0], [204.078705, 99.0], [213.008194, 206.0], [213.076706, 183.0], [229.108505, 168.0], [243.122406, 126.0], [273.098785, 662.0], [273.134796, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 54.1035 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.301000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T39_Final:scan:11734", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352963", "EXTRACTSCAN": "31424", "SCANS": "31424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dj-9710100000-a4373c801f000db13123"}, "peaks": [[53.099602, 103.0], [57.1147, 106.0], [59.013199, 310.0], [60.559601, 112.0], [60.619099, 113.0], [68.940903, 100.0], [71.013298, 304.0], [72.963303, 101.0], [84.973999, 112.0], [86.384201, 112.0], [87.565102, 117.0], [89.024101, 431.0], [90.247902, 112.0], [91.914597, 131.0], [101.024101, 197.0], [101.365898, 132.0], [112.985603, 999.0], [146.938705, 242.0], [183.117599, 121.0], [190.928101, 296.0], [249.149796, 182.0], [253.579803, 122.0], [327.218109, 210.0], [446.177185, 144.0], [474.838013, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 306.1475 Da; putative annotation: N/A; putative formula: C18H26S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ172_neg_1:scan:2642", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352964", "EXTRACTSCAN": "31425", "SCANS": "31425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06e9-9621100000-7973512907c63181d1b4"}, "peaks": [[57.0336, 371.0], [59.012798, 753.0], [71.012901, 168.0], [71.0494, 174.0], [72.992104, 563.0], [73.028397, 397.0], [78.917999, 527.0], [79.956497, 195.0], [80.916, 242.0], [80.964104, 356.0], [83.049004, 137.0], [85.028297, 254.0], [87.007698, 598.0], [87.044098, 208.0], [95.049301, 145.0], [96.959297, 329.0], [97.028603, 139.0], [97.065002, 138.0], [99.044502, 220.0], [101.024002, 164.0], [109.0653, 233.0], [111.007797, 203.0], [111.044601, 187.0], [113.023804, 165.0], [115.039101, 182.0], [116.927696, 515.0], [125.059402, 193.0], [125.096603, 147.0], [126.905502, 140.0], [137.060104, 140.0], [137.096497, 192.0], [139.076004, 206.0], [147.080505, 195.0], [151.076004, 228.0], [160.842194, 195.0], [163.075699, 233.0], [165.092194, 166.0], [173.097595, 144.0], [175.112701, 140.0], [203.145493, 183.0], [218.876205, 999.0], [259.168091, 151.0], [303.150299, 226.0], [305.14801, 138.0], [333.206085, 191.0], [359.228088, 164.0], [395.206604, 144.0], [439.197296, 160.0], [465.204712, 189.0], [483.189209, 942.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tetrahydroharmine (delta mass: 1.9673 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:5_Lab_33_M_Neg_MS2_1_28_07_2021:scan:2289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352965", "EXTRACTSCAN": "31426", "SCANS": "31426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0290000000-fd3ab22b83ca39a88ee7"}, "peaks": [[80.915901, 100.0], [80.917702, 100.0], [85.917198, 100.0], [99.927002, 100.0], [103.053101, 100.0], [113.096298, 100.0], [117.076401, 100.0], [126.930901, 100.0], [129.017899, 100.0], [136.348206, 100.0], [146.042007, 100.0], [147.411499, 100.0], [158.072693, 100.0], [160.911606, 100.0], [168.207504, 100.0], [168.337204, 100.0], [171.043594, 100.0], [171.062195, 100.0], [171.100998, 100.0], [172.057999, 100.0], [173.060593, 300.0], [174.059402, 100.0], [187.039093, 100.0], [201.0522, 100.0], [201.055099, 400.0], [201.056503, 400.0], [201.057999, 400.0], [201.060898, 200.0], [201.062302, 200.0], [201.065201, 100.0], [201.075394, 100.0], [202.035797, 100.0], [202.043106, 100.0], [202.054703, 100.0], [202.057602, 200.0], [202.061996, 999.0], [202.0634, 999.0], [202.064804, 999.0], [202.067703, 500.0], [202.069199, 500.0], [202.073502, 200.0], [202.077896, 100.0], [202.0793, 100.0], [202.080795, 100.0], [202.099701, 100.0], [215.110306, 100.0], [217.043701, 100.0], [217.087296, 400.0], [217.096298, 100.0], [217.121902, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 498.3565 Da; putative annotation: N/A; putative formula: C29H46N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "691.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352966", "EXTRACTSCAN": "31427", "SCANS": "31427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9860011000-ef0113d7c0b3a2b49409"}, "peaks": [[56.313999, 75.0], [59.012798, 383.0], [61.987202, 77.0], [63.148499, 69.0], [66.224297, 64.0], [71.012802, 681.0], [72.992203, 132.0], [73.7202, 64.0], [75.007698, 220.0], [78.917801, 115.0], [80.592003, 64.0], [80.915802, 67.0], [80.964302, 310.0], [85.028503, 500.0], [85.030998, 83.0], [87.007698, 365.0], [89.0233, 218.0], [99.007698, 100.0], [111.080597, 65.0], [113.023499, 999.0], [114.026802, 95.0], [116.927399, 126.0], [125.023804, 65.0], [127.0756, 260.0], [152.985703, 84.0], [155.1073, 456.0], [162.838196, 133.0], [164.834595, 61.0], [164.985703, 131.0], [171.065796, 580.0], [171.102005, 227.0], [172.068802, 68.0], [175.024094, 87.0], [199.097397, 125.0], [215.128601, 294.0], [217.1082, 514.0], [225.007202, 205.0], [253.093094, 143.0], [255.2332, 865.0], [256.235901, 225.0], [269.210907, 68.0], [295.228485, 92.0], [299.044708, 143.0], [303.509613, 176.0], [453.197296, 67.0], [555.28479, 445.0], [556.289124, 150.0], [690.47998, 212.0], [691.428101, 169.0], [691.487488, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 401.4387 Da; putative annotation: N/A; putative formula: C29H55NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "770.506000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:5289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352967", "EXTRACTSCAN": "31428", "SCANS": "31428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-11b9-6931000100-076393aafdfa7991d923"}, "peaks": [[55.017899, 99.0], [56.310001, 98.0], [59.012798, 296.0], [61.069199, 93.0], [62.638302, 91.0], [65.221298, 99.0], [71.012802, 379.0], [72.992203, 268.0], [75.007698, 118.0], [85.028503, 303.0], [87.007698, 101.0], [103.072601, 137.0], [104.886497, 92.0], [113.023499, 557.0], [115.491302, 114.0], [133.013306, 272.0], [142.159195, 102.0], [152.817596, 120.0], [153.925598, 92.0], [154.995499, 999.0], [157.452698, 85.0], [164.8246, 94.0], [176.066696, 108.0], [212.6091, 133.0], [255.233002, 381.0], [285.313812, 111.0], [295.227997, 234.0], [297.24411, 174.0], [349.02179, 119.0], [364.970215, 99.0], [369.065887, 108.0], [396.799408, 106.0], [422.583801, 101.0], [702.521606, 174.0], [724.499084, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 210.0534 Da; putative annotation: N/A; putative formula: C11H14S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_090:scan:1557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352968", "EXTRACTSCAN": "31429", "SCANS": "31429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-7900000000-dd0528cc8b82cfde0727"}, "peaks": [[57.034302, 517.0], [59.013802, 999.0], [69.034798, 196.0], [69.173103, 170.0], [71.014099, 271.0], [72.992897, 926.0], [73.029503, 389.0], [75.009003, 239.0], [80.301003, 206.0], [80.964897, 239.0], [83.049896, 266.0], [85.029198, 395.0], [87.008598, 749.0], [87.045097, 231.0], [95.049103, 193.0], [97.028999, 260.0], [99.0084, 193.0], [99.044899, 181.0], [101.024803, 288.0], [103.003197, 197.0], [109.065598, 287.0], [111.045303, 336.0], [112.0401, 233.0], [113.023903, 363.0], [115.039398, 231.0], [121.066101, 416.0], [123.046204, 246.0], [123.0812, 235.0], [125.060402, 309.0], [133.066895, 184.0], [135.080795, 203.0], [137.061493, 311.0], [139.039703, 191.0], [139.076706, 238.0], [149.061295, 283.0], [149.097504, 440.0], [151.074493, 250.0], [159.028503, 181.0], [161.098297, 206.0], [163.078003, 292.0], [163.1147, 212.0], [165.092102, 346.0], [175.113098, 382.0], [177.092697, 308.0], [193.088104, 280.0], [193.124802, 314.0], [219.104401, 205.0], [255.719498, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 335.2246 Da; putative annotation: N/A; putative formula: C23H29NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "528.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_52_T10_NEG:scan:1454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352969", "EXTRACTSCAN": "31430", "SCANS": "31430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9400000000-577b0827d8506bf63d55"}, "peaks": [[71.012299, 98.0], [71.012802, 174.0], [71.013397, 236.0], [71.014, 193.0], [71.014503, 114.0], [72.991997, 119.0], [72.992599, 179.0], [72.993103, 168.0], [72.993698, 105.0], [74.023003, 191.0], [74.023598, 380.0], [74.0242, 575.0], [74.024803, 550.0], [74.025398, 348.0], [74.026001, 160.0], [75.008797, 73.0], [79.956398, 120.0], [79.9571, 155.0], [79.957802, 119.0], [85.027603, 92.0], [85.028397, 180.0], [85.029099, 268.0], [85.0299, 250.0], [85.030602, 156.0], [96.956902, 90.0], [96.957802, 323.0], [96.958702, 654.0], [96.959602, 999.0], [96.960503, 970.0], [96.961403, 618.0], [96.962303, 290.0], [96.963203, 83.0], [113.021599, 124.0], [113.022697, 249.0], [113.023903, 380.0], [113.025002, 367.0], [113.026199, 233.0], [113.027298, 109.0], [119.050301, 85.0], [161.016495, 112.0], [161.018402, 289.0], [161.020294, 480.0], [161.022293, 565.0], [161.0242, 404.0], [161.026199, 221.0], [193.030701, 78.0], [193.033295, 130.0], [193.035797, 149.0], [193.038406, 104.0], [528.263489, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(6-Hydroxy-1,2-dihydro-5-acenaphthylenyl)ethanone (delta mass: 86.1431 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001987:Neg44:scan:7956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352970", "EXTRACTSCAN": "31431", "SCANS": "31431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4m-0190000000-dc10534cb30213f146b9"}, "peaks": [[114.7593, 97.0], [124.6577, 45.0], [187.926498, 127.0], [188.926193, 160.0], [192.558105, 136.0], [193.071503, 136.0], [210.099594, 78.0], [221.098099, 88.0], [234.656799, 66.0], [235.148193, 121.0], [237.647003, 184.0], [237.752808, 112.0], [238.462402, 45.0], [239.090698, 72.0], [248.884995, 78.0], [249.166, 97.0], [249.180206, 63.0], [251.139099, 103.0], [253.201904, 260.0], [253.2379, 60.0], [254.199905, 118.0], [254.229095, 109.0], [255.136505, 54.0], [255.210999, 999.0], [255.236694, 45.0], [255.302002, 63.0], [255.348694, 51.0], [255.375, 54.0], [263.8349, 66.0], [276.338898, 78.0], [293.152191, 435.0], [293.231903, 72.0], [294.1586, 247.0], [294.1828, 157.0], [295.149994, 112.0], [295.172211, 133.0], [295.23761, 211.0], [296.204407, 148.0], [297.130707, 81.0], [297.181885, 94.0], [297.223206, 474.0], [297.425995, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 617.5351 Da; putative annotation: N/A; putative formula: C35H67N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.591000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray074_MX746019_negLIPIDS_6-006:scan:459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352971", "EXTRACTSCAN": "31432", "SCANS": "31432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1101000900-adb2f97b4b4053ccade2"}, "peaks": [[59.0135, 318.0], [59.018799, 59.0], [71.013802, 142.0], [89.023804, 119.0], [89.030296, 52.0], [101.024803, 85.0], [113.024399, 93.0], [119.034302, 299.0], [119.042801, 57.0], [139.005905, 58.0], [161.0457, 104.0], [179.056503, 167.0], [339.325104, 189.0], [339.335388, 59.0], [354.301605, 181.0], [354.311005, 53.0], [355.302795, 91.0], [355.310913, 61.0], [580.518921, 93.0], [580.526917, 63.0], [598.535583, 189.0], [598.558472, 65.0], [625.887329, 70.0], [657.408875, 52.0], [736.570312, 92.0], [738.468872, 59.0], [759.608582, 50.0], [760.467224, 54.0], [760.508423, 70.0], [760.526978, 78.0], [760.559387, 102.0], [760.591309, 999.0], [760.607178, 552.0], [760.62439, 139.0], [760.63678, 109.0], [760.64978, 61.0], [761.536682, 58.0], [761.580688, 247.0], [761.593628, 609.0], [761.604614, 536.0], [762.592773, 154.0], [762.605286, 165.0], [762.616699, 57.0], [763.605591, 61.0], [779.396179, 53.0], [796.524902, 66.0], [796.56958, 755.0], [796.590881, 182.0], [796.609924, 50.0], [796.620605, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 322.2543 Da; putative annotation: N/A; putative formula: C19H35N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "515.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_B_1_NEG_C18:scan:10457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352972", "EXTRACTSCAN": "31433", "SCANS": "31433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vr-9400040000-611c696b631ccea4aa55"}, "peaks": [[59.013699, 298.0], [71.013603, 256.0], [72.992798, 138.0], [75.008598, 613.0], [85.029404, 374.0], [87.009102, 143.0], [99.008797, 146.0], [113.0243, 632.0], [132.597305, 140.0], [178.283997, 229.0], [339.253906, 197.0], [515.30072, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 484.1398 Da; putative annotation: N/A; putative formula: C35H20N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "851.258000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_GA2_01_8450:scan:366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352973", "EXTRACTSCAN": "31434", "SCANS": "31434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-0910101120-979a7dafab4d12443929"}, "peaks": [[89.023102, 61.0], [101.022202, 24.0], [125.0289, 87.0], [131.037704, 28.0], [133.030502, 23.0], [134.035294, 187.0], [137.029007, 41.0], [141.014496, 53.0], [149.059296, 178.0], [160.016296, 180.0], [167.037598, 161.0], [167.069397, 84.0], [175.039001, 999.0], [178.026993, 56.0], [180.035095, 34.0], [191.063995, 30.0], [193.012894, 25.0], [193.049896, 250.0], [213.028793, 28.0], [221.006897, 23.0], [221.084503, 73.0], [237.986404, 32.0], [257.076294, 60.0], [261.078888, 27.0], [267.0448, 36.0], [277.066986, 29.0], [279.080414, 22.0], [297.075287, 43.0], [312.101288, 24.0], [315.103699, 29.0], [333.089508, 104.0], [351.108795, 63.0], [370.657898, 21.0], [443.152893, 27.0], [444.154205, 22.0], [461.181213, 26.0], [465.135712, 136.0], [483.135986, 53.0], [497.169312, 20.0], [498.162415, 36.0], [503.14209, 26.0], [589.211914, 61.0], [607.238281, 103.0], [611.19519, 68.0], [629.199585, 132.0], [769.268188, 33.0], [783.276123, 379.0], [784.279114, 60.0], [804.213013, 39.0], [805.254822, 702.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 61.9943 Da; putative annotation: N/A; putative formula: H2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_7_TOP5_HU_Control_9_neg:scan:1769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352974", "EXTRACTSCAN": "31435", "SCANS": "31435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kdr-1910000000-c90913ee1094f8ff4690"}, "peaks": [[57.034599, 213.0], [65.039703, 181.0], [67.018997, 218.0], [69.034599, 141.0], [83.013901, 386.0], [93.034599, 225.0], [95.013901, 71.0], [107.0504, 166.0], [108.021896, 136.0], [109.029503, 647.0], [119.050102, 103.0], [121.029602, 339.0], [124.0168, 74.0], [125.024498, 655.0], [131.050201, 96.0], [133.029602, 159.0], [135.045197, 208.0], [137.024506, 999.0], [146.037796, 82.0], [147.045303, 222.0], [149.024506, 309.0], [149.061096, 106.0], [150.031998, 70.0], [151.0401, 486.0], [158.037201, 141.0], [159.045303, 349.0], [161.024506, 305.0], [162.031998, 86.0], [164.011307, 75.0], [165.019302, 133.0], [171.045395, 81.0], [172.053101, 161.0], [173.061005, 197.0], [174.032501, 228.0], [175.040207, 513.0], [176.047699, 155.0], [177.055801, 211.0], [183.045502, 95.0], [189.055801, 86.0], [199.040497, 89.0], [201.056, 330.0], [203.035507, 108.0], [215.071503, 86.0], [217.050598, 125.0], [219.066498, 215.0], [225.055695, 78.0], [243.066101, 120.0], [259.06131, 189.0], [269.046906, 110.0], [287.056885, 165.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(1H-Benzimidazol-2-ylamino)-1-propanol (delta mass: 86.1349 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_icMERS_12HRS_D_LIPID_079_NEG_24Mar16_Legolas_Mclass:scan:989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352975", "EXTRACTSCAN": "31436", "SCANS": "31436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0190000000-da13cbb6a83638e989aa"}, "peaks": [[145.191101, 153.0], [172.086899, 153.0], [205.262497, 243.0], [217.043503, 176.0], [218.188507, 999.0], [250.241699, 358.0], [258.208191, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE30 (delta mass: 64.0311 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E39_NEG:scan:1766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352976", "EXTRACTSCAN": "31437", "SCANS": "31437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7940000000-b1fb917657dceafe3dd1"}, "peaks": [[55.017502, 95.0], [57.033298, 146.0], [59.012501, 999.0], [65.0382, 88.0], [67.0177, 314.0], [68.996597, 133.0], [69.033203, 140.0], [69.871498, 251.0], [71.012398, 108.0], [72.991699, 87.0], [79.955803, 92.0], [81.033203, 149.0], [83.012703, 90.0], [83.049202, 113.0], [85.028397, 177.0], [87.0075, 99.0], [93.033302, 220.0], [95.012604, 210.0], [95.049103, 131.0], [96.780701, 111.0], [99.007797, 108.0], [99.043999, 122.0], [101.023399, 111.0], [107.049202, 106.0], [109.028, 367.0], [109.064598, 133.0], [111.007401, 608.0], [113.059601, 87.0], [119.048698, 134.0], [121.028099, 266.0], [125.022697, 189.0], [125.059303, 118.0], [125.095596, 179.0], [137.023102, 339.0], [137.059402, 706.0], [151.075302, 273.0], [153.054794, 97.0], [163.038696, 127.0], [169.0495, 190.0], [169.0858, 301.0], [179.033905, 147.0], [181.049393, 198.0], [195.065598, 191.0], [213.075394, 324.0], [213.111496, 113.0], [225.039902, 202.0], [239.092697, 94.0], [257.031189, 89.0], [257.066895, 945.0], [257.103699, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 471.4287 Da; putative annotation: N/A; putative formula: C28H57NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "646.453000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A_Neg_MS2_rep3:scan:3672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352977", "EXTRACTSCAN": "31438", "SCANS": "31438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7400109000-0fad4900a26fcb1b7b9b"}, "peaks": [[57.033501, 19.0], [59.012798, 69.0], [71.012802, 252.0], [71.827599, 34.0], [71.829903, 12.0], [72.992203, 48.0], [75.007896, 62.0], [78.858704, 10.0], [85.028603, 196.0], [87.007698, 73.0], [89.023499, 68.0], [95.012703, 15.0], [95.380203, 10.0], [99.007599, 26.0], [101.023598, 11.0], [103.002998, 14.0], [113.023804, 402.0], [117.018501, 15.0], [131.034698, 16.0], [141.127899, 28.0], [175.024307, 25.0], [193.034897, 22.0], [203.184998, 11.0], [212.165894, 22.0], [266.246887, 11.0], [282.281097, 16.0], [300.291199, 10.0], [303.364899, 83.0], [415.766815, 12.0], [452.408295, 37.0], [465.786713, 11.0], [470.423309, 75.0], [586.435181, 12.0], [628.441528, 24.0], [646.451782, 999.0], [646.522278, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 396.373 Da; putative annotation: N/A; putative formula: C24H48N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "616.456000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:23038", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352978", "EXTRACTSCAN": "31439", "SCANS": "31439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0911007000-83b797936e1eee4f7046"}, "peaks": [[59.026402, 73.0], [89.026398, 89.0], [100.041702, 320.0], [101.025497, 214.0], [119.034302, 650.0], [119.045998, 130.0], [142.050095, 85.0], [142.061798, 85.0], [160.059692, 255.0], [202.073898, 168.0], [202.079407, 135.0], [311.219788, 167.0], [354.260315, 45.0], [598.479614, 116.0], [616.418396, 294.0], [616.447021, 118.0], [616.470093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 194.0787 Da; putative annotation: Perseitol; putative formula: C7H14O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_45LM_BESC-388-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run287:scan:4185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352979", "EXTRACTSCAN": "31440", "SCANS": "31440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9722000000-3844d0e63d978ed592c7"}, "peaks": [[54.124599, 73.0], [59.013199, 999.0], [63.693501, 89.0], [71.013199, 209.0], [73.906898, 83.0], [79.470398, 100.0], [85.0289, 134.0], [88.736397, 93.0], [89.024101, 408.0], [97.998199, 98.0], [101.0242, 88.0], [118.670601, 100.0], [119.035004, 112.0], [127.001404, 629.0], [129.019196, 129.0], [129.056107, 98.0], [141.0168, 364.0], [147.759293, 93.0], [179.055893, 135.0], [180.291702, 98.0], [204.108398, 103.0], [209.001099, 98.0], [209.067001, 241.0], [222.417801, 107.0], [291.108398, 204.0], [313.0849, 190.0], [313.114197, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 87.0834 Da; putative annotation: N/A; putative formula: C3H9N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "428.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C4:scan:789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352980", "EXTRACTSCAN": "31441", "SCANS": "31441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4r-5931000000-5312252c0a2a929524d0"}, "peaks": [[51.160599, 168.0], [53.654701, 152.0], [59.013, 347.0], [60.046001, 155.0], [71.013199, 377.0], [73.0289, 265.0], [85.029198, 207.0], [86.082703, 175.0], [89.023903, 449.0], [90.928703, 177.0], [101.0242, 193.0], [113.0242, 411.0], [125.096802, 574.0], [126.100304, 202.0], [153.0923, 873.0], [169.086395, 999.0], [170.090805, 589.0], [176.043793, 194.0], [205.1241, 527.0], [209.087997, 226.0], [223.134399, 383.0], [274.085999, 230.0], [350.440308, 235.0], [352.236115, 225.0], [385.187012, 401.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 258.1624 Da; putative annotation: N/A; putative formula: C10H22N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_072:scan:3441", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352981", "EXTRACTSCAN": "31442", "SCANS": "31442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9600000000-56081d400a5ea0569f45"}, "peaks": [[55.8596, 123.0], [57.0336, 550.0], [59.012699, 999.0], [71.049202, 191.0], [72.992203, 324.0], [73.028702, 338.0], [83.049103, 238.0], [85.028999, 223.0], [87.007401, 460.0], [87.044098, 168.0], [95.049103, 266.0], [96.959, 204.0], [97.028, 264.0], [97.064301, 249.0], [99.043098, 198.0], [100.931602, 269.0], [111.044601, 270.0], [111.080002, 211.0], [113.022797, 175.0], [116.927299, 384.0], [121.065002, 148.0], [123.0811, 312.0], [125.0588, 254.0], [127.075302, 159.0], [135.0784, 147.0], [137.096497, 195.0], [139.074005, 184.0], [153.089905, 212.0], [175.108795, 152.0], [177.036697, 132.0], [181.084793, 147.0], [391.209106, 138.0], [435.190491, 310.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE (delta mass: 19.9617 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:52:scan:556", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352982", "EXTRACTSCAN": "31443", "SCANS": "31443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-6900000000-6542dbaebbbd320e927f"}, "peaks": [[71.014, 218.0], [71.050499, 58.0], [73.029701, 81.0], [78.959396, 828.0], [83.050797, 59.0], [85.030098, 211.0], [87.009399, 328.0], [95.014801, 50.0], [95.050903, 180.0], [96.970596, 249.0], [99.046097, 734.0], [101.025497, 260.0], [111.010696, 48.0], [111.046402, 65.0], [111.083, 95.0], [113.025902, 396.0], [125.024902, 93.0], [127.040901, 417.0], [127.050499, 40.0], [128.036301, 85.0], [137.060898, 197.0], [139.039993, 522.0], [144.385895, 48.0], [153.056107, 47.0], [155.035095, 76.0], [155.071198, 152.0], [155.082199, 58.0], [161.044296, 95.0], [162.838394, 71.0], [162.945297, 39.0], [181.048492, 111.0], [186.327301, 46.0], [199.018494, 55.0], [199.058899, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dulcitol (delta mass: 216.1514 Da; putative annotation: N/A; putative formula: C15H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:07_EPA_ester_V70_F2:scan:1731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352983", "EXTRACTSCAN": "31444", "SCANS": "31444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0avi-6900000000-fdad3027ed9db2ff3688"}, "peaks": [[54.1353, 64.0], [57.034599, 116.0], [59.013802, 739.0], [68.898697, 83.0], [69.034599, 138.0], [71.013802, 211.0], [71.050201, 194.0], [73.029404, 161.0], [74.968102, 62.0], [78.353302, 64.0], [83.050201, 93.0], [84.021698, 100.0], [85.029404, 156.0], [87.3759, 60.0], [90.501602, 64.0], [91.915497, 61.0], [95.050201, 207.0], [97.197304, 71.0], [99.045097, 114.0], [99.081497, 108.0], [109.065804, 311.0], [111.045197, 123.0], [111.081497, 266.0], [115.0401, 999.0], [121.065697, 96.0], [123.044998, 143.0], [127.076302, 92.0], [129.055603, 108.0], [129.864807, 67.0], [137.061005, 76.0], [141.694901, 74.0], [145.050797, 98.0], [147.118195, 93.0], [149.096802, 96.0], [151.1129, 84.0], [155.071396, 523.0], [165.318405, 65.0], [167.107697, 130.0], [169.536102, 65.0], [173.081894, 286.0], [173.475296, 92.0], [177.092194, 73.0], [197.935394, 72.0], [203.092804, 90.0], [215.144196, 149.0], [217.877106, 75.0], [222.089706, 126.0], [320.123993, 71.0], [367.210297, 114.0], [381.227814, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 245.9456 Da; putative annotation: N/A; putative formula: C4H2N6OS3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.007000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094213:ck-480:scan:31971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352984", "EXTRACTSCAN": "31445", "SCANS": "31445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08g1-9811000000-94f3cb77baef657744a3"}, "peaks": [[55.042702, 114.0], [55.651699, 111.0], [59.014, 659.0], [62.866501, 99.0], [67.543198, 103.0], [71.011703, 154.0], [84.990997, 208.0], [85.027298, 527.0], [99.006599, 919.0], [110.975998, 146.0], [113.0224, 999.0], [127.0019, 305.0], [134.932098, 109.0], [141.017395, 278.0], [151.056305, 165.0], [153.015198, 178.0], [166.166702, 139.0], [166.994202, 241.0], [187.022903, 155.0], [208.021896, 127.0], [218.985107, 125.0], [233.000305, 171.0], [325.210205, 107.0], [334.977112, 131.0], [385.875702, 94.0], [392.204895, 107.0], [392.978088, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 35.8653 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.974000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC153:scan:501", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352985", "EXTRACTSCAN": "31446", "SCANS": "31446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-3339000000-2d1e2f23a2dcf9fdf3ba"}, "peaks": [[58.4231, 25.0], [59.012402, 64.0], [59.579899, 24.0], [64.522598, 25.0], [66.957298, 25.0], [70.610603, 28.0], [71.012398, 121.0], [72.134903, 31.0], [78.957397, 35.0], [87.735497, 32.0], [89.023003, 131.0], [91.903297, 28.0], [94.989098, 169.0], [99.8265, 35.0], [101.023102, 149.0], [102.932198, 31.0], [111.046303, 31.0], [113.023102, 35.0], [115.298203, 31.0], [119.033302, 44.0], [124.156799, 28.0], [143.033401, 27.0], [144.944595, 63.0], [151.014496, 144.0], [157.632507, 33.0], [161.044693, 132.0], [179.030502, 38.0], [179.055893, 165.0], [214.987595, 201.0], [221.066498, 50.0], [243.002502, 172.0], [244.976105, 32.0], [244.997803, 235.0], [257.644501, 34.0], [275.01181, 33.0], [308.969391, 126.0], [309.912598, 37.0], [338.985413, 127.0], [339.998199, 56.0], [340.910187, 150.0], [340.997192, 275.0], [341.108704, 196.0], [342.000488, 193.0], [377.086914, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(+)-arabitol - 30.0 eV (delta mass: 356.3077 Da; putative annotation: N/A; putative formula: C25H40O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_07-01:scan:2084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352986", "EXTRACTSCAN": "31447", "SCANS": "31447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6920230000-721fe39572f49ca7bee5"}, "peaks": [[51.9254, 69.0], [57.216, 71.0], [59.013302, 562.0], [66.1968, 90.0], [68.995201, 280.0], [70.722603, 78.0], [71.013298, 336.0], [73.028999, 302.0], [76.897202, 77.0], [83.013496, 87.0], [85.029099, 233.0], [91.209099, 75.0], [96.959999, 502.0], [101.0243, 953.0], [102.260201, 77.0], [112.985703, 728.0], [113.024498, 641.0], [115.076897, 83.0], [118.938904, 96.0], [123.045303, 90.0], [133.050797, 81.0], [139.113007, 86.0], [155.071396, 111.0], [158.8526, 86.0], [161.045593, 586.0], [168.969406, 91.0], [183.102798, 197.0], [193.930801, 106.0], [206.943405, 96.0], [211.133896, 83.0], [236.602707, 73.0], [237.183807, 82.0], [262.172913, 85.0], [276.711914, 74.0], [281.248993, 266.0], [284.619812, 85.0], [286.836487, 74.0], [303.918304, 87.0], [307.023895, 91.0], [335.430603, 76.0], [376.845093, 90.0], [389.308197, 90.0], [418.141998, 88.0], [458.205597, 105.0], [461.365112, 215.0], [462.367493, 142.0], [463.380188, 442.0], [489.359314, 140.0], [507.314606, 611.0], [507.368103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 592.5378 Da; putative annotation: N/A; putative formula: C30H64N12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.573000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:8915", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352987", "EXTRACTSCAN": "31448", "SCANS": "31448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-4390000000-12aa3b0b1bbdd339425e"}, "peaks": [[59.012699, 31.0], [71.012703, 84.0], [72.991997, 43.0], [75.007698, 204.0], [85.028503, 168.0], [87.007698, 47.0], [89.023499, 29.0], [95.012901, 56.0], [99.007896, 105.0], [103.0028, 43.0], [111.008202, 12.0], [113.023697, 451.0], [115.002602, 32.0], [117.0187, 49.0], [129.018402, 34.0], [157.013107, 20.0], [175.023605, 69.0], [193.033997, 33.0], [205.070694, 21.0], [223.080795, 11.0], [231.049393, 18.0], [249.059799, 86.0], [255.2314, 553.0], [297.278015, 999.0], [487.288391, 11.0], [505.298187, 22.0], [529.33551, 15.0], [547.345703, 59.0], [785.572998, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 748.4217 Da; putative annotation: N/A; putative formula: C33H60N6O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "929.494000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G8_GG8_01_3142:scan:338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352988", "EXTRACTSCAN": "31449", "SCANS": "31449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1610000390-c709267470fdf506d7f1"}, "peaks": [[85.030701, 43.0], [89.023804, 65.0], [97.0308, 26.0], [99.010902, 11.0], [101.023598, 135.0], [103.0373, 11.0], [113.023804, 133.0], [115.039001, 47.0], [117.0858, 11.0], [119.034599, 56.0], [125.020599, 13.0], [127.0354, 26.0], [131.030899, 44.0], [143.034607, 102.0], [161.040604, 73.0], [163.058502, 147.0], [179.053696, 84.0], [179.744995, 12.0], [198.111404, 12.0], [205.068497, 122.0], [247.084396, 64.0], [289.094788, 17.0], [591.407776, 14.0], [737.413818, 325.0], [738.419189, 110.0], [883.471313, 999.0], [883.796875, 12.0], [884.471619, 218.0], [884.616028, 14.0], [885.546204, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 687.2817 Da; putative annotation: N/A; putative formula: C39H33N11O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "866.338000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:736_SPC-WM_n:scan:6051", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352989", "EXTRACTSCAN": "31450", "SCANS": "31450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-4921100000-d792e1b9a279908aa14d"}, "peaks": [[78.958099, 161.0], [83.012901, 62.0], [85.028503, 105.0], [89.017899, 76.0], [89.023598, 999.0], [89.0298, 30.0], [95.012604, 63.0], [99.526299, 36.0], [100.932602, 189.0], [101.023598, 989.0], [101.159203, 47.0], [104.413002, 40.0], [113.016701, 41.0], [113.023804, 433.0], [115.846001, 43.0], [115.9198, 130.0], [116.010399, 40.0], [119.033897, 258.0], [143.034195, 134.0], [152.995193, 282.0], [158.974197, 63.0], [161.044693, 104.0], [179.055298, 58.0], [194.811096, 41.0], [281.911499, 46.0], [283.263885, 609.0], [305.042603, 109.0], [359.294586, 172.0], [361.347107, 57.0], [379.358887, 60.0], [385.684692, 48.0], [397.746887, 42.0], [404.391388, 95.0], [419.259888, 104.0], [437.263397, 56.0], [464.039886, 45.0], [478.572815, 46.0], [658.610474, 205.0], [708.317078, 48.0], [820.43158, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 16.9998 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060130:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352990", "EXTRACTSCAN": "31451", "SCANS": "31451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-0892200000-97e79cce0fac19a6caa1"}, "peaks": [[113.024399, 36.0], [116.189301, 23.0], [131.423798, 30.0], [131.441498, 30.0], [131.454498, 39.0], [131.4646, 30.0], [131.481506, 37.0], [131.487595, 98.0], [131.496902, 108.0], [131.501404, 68.0], [131.505493, 62.0], [131.514099, 110.0], [131.521896, 99.0], [131.527496, 39.0], [131.530502, 40.0], [131.537994, 47.0], [131.547699, 60.0], [134.078903, 25.0], [134.156494, 28.0], [141.358597, 26.0], [141.456604, 24.0], [141.998398, 25.0], [157.866104, 23.0], [157.8694, 23.0], [173.341202, 22.0], [175.024307, 84.0], [193.035202, 147.0], [193.160095, 41.0], [195.139297, 30.0], [198.203506, 29.0], [204.933899, 26.0], [255.160004, 207.0], [260.155609, 24.0], [271.156311, 46.0], [272.15799, 103.0], [273.170288, 999.0], [274.173309, 119.0], [280.588806, 22.0], [309.473602, 28.0], [310.6008, 24.0], [331.174988, 38.0], [333.751587, 23.0], [370.390594, 25.0], [387.201904, 178.0], [389.181213, 75.0], [399.843506, 25.0], [431.191986, 408.0], [432.194305, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 306.9646 Da; putative annotation: N/A; putative formula: C8H7NO8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "500.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_DIA01_NEGATIVE:scan:6401", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352991", "EXTRACTSCAN": "31452", "SCANS": "31452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imu-5910000000-a2df39251de2453f8624"}, "peaks": [[59.012501, 549.0], [71.012497, 267.0], [72.991699, 225.0], [73.028297, 73.0], [74.023399, 98.0], [75.007401, 318.0], [78.957703, 120.0], [79.9561, 88.0], [85.028099, 983.0], [87.007301, 226.0], [88.0392, 105.0], [89.023201, 106.0], [95.012497, 105.0], [96.958603, 90.0], [99.007599, 140.0], [101.0233, 103.0], [111.007401, 956.0], [113.023003, 444.0], [118.049698, 137.0], [125.022598, 77.0], [126.0187, 78.0], [128.0336, 179.0], [129.018005, 400.0], [135.029205, 127.0], [151.000107, 999.0], [165.039703, 89.0], [173.008102, 125.0], [174.039902, 121.0], [175.023895, 134.0], [176.979401, 186.0], [182.027206, 86.0], [190.011597, 72.0], [194.990295, 915.0], [195.049896, 165.0], [196.022293, 131.0], [216.972595, 122.0], [228.989899, 72.0], [232.924103, 113.0], [240.990005, 80.0], [254.908401, 79.0], [274.881104, 149.0], [290.98819, 112.0], [296.998413, 77.0], [324.991608, 79.0], [326.986511, 76.0], [364.984985, 76.0], [392.852997, 80.0], [412.826691, 122.0], [434.807007, 106.0], [473.284302, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 339.2776 Da; putative annotation: N/A; putative formula: C20H37NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "532.313000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:6446", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352992", "EXTRACTSCAN": "31453", "SCANS": "31453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0040-9100020000-b1fc29a34cfa0652e277"}, "peaks": [[59.012501, 422.0], [63.980202, 58.0], [64.573799, 56.0], [65.782997, 58.0], [67.643204, 55.0], [69.700798, 69.0], [70.382401, 57.0], [71.012299, 406.0], [72.516098, 65.0], [72.991898, 82.0], [75.007401, 617.0], [85.028099, 722.0], [87.007301, 203.0], [89.022903, 87.0], [92.374802, 77.0], [99.007202, 65.0], [108.3367, 66.0], [113.023003, 389.0], [175.023499, 75.0], [182.2668, 60.0], [200.093002, 82.0], [214.623199, 76.0], [416.28949, 74.0], [532.310913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 644.0962 Da; putative annotation: N/A; putative formula: C22H28N8O7S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:736_SPC-WM_n:scan:5636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352993", "EXTRACTSCAN": "31454", "SCANS": "31454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6932001000-6911813ea41bcb587cf7"}, "peaks": [[85.028702, 68.0], [89.023598, 999.0], [89.029503, 31.0], [95.012802, 79.0], [101.023598, 804.0], [113.023697, 434.0], [119.034302, 203.0], [131.034393, 53.0], [132.6978, 34.0], [137.625397, 32.0], [143.033997, 87.0], [149.0448, 31.0], [161.0448, 52.0], [161.762802, 31.0], [207.598404, 37.0], [237.221603, 69.0], [239.236801, 46.0], [240.3647, 41.0], [262.463409, 31.0], [278.248291, 132.0], [280.263794, 69.0], [281.247101, 172.0], [282.252594, 59.0], [283.264191, 72.0], [305.043488, 123.0], [306.249603, 61.0], [307.265594, 79.0], [308.2677, 43.0], [333.316803, 76.0], [335.332306, 105.0], [404.354095, 55.0], [406.369202, 57.0], [642.583984, 225.0], [643.584229, 80.0], [660.59491, 52.0], [778.51532, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdemethoxycurcumin CollisionEnergy:102040 (delta mass: 228.115 Da; putative annotation: N/A; putative formula: C15H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_42LM_BESC-360-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run229:scan:3279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352994", "EXTRACTSCAN": "31455", "SCANS": "31455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-0931360000-9663d4c4f19d89b86a38"}, "peaks": [[93.034599, 121.0], [119.050301, 999.0], [119.054497, 15.0], [161.024506, 12.0], [171.045303, 15.0], [173.060898, 24.0], [175.0401, 32.0], [189.019394, 30.0], [202.0271, 15.0], [202.078796, 59.0], [203.035095, 21.0], [215.035004, 15.0], [251.107895, 20.0], [265.087097, 13.0], [267.066406, 10.0], [268.074097, 15.0], [281.081909, 105.0], [283.097504, 10.0], [289.087097, 17.0], [293.081909, 177.0], [295.097595, 15.0], [307.097595, 151.0], [309.076904, 40.0], [319.097412, 32.0], [372.136688, 17.0], [400.1315, 12.0], [413.139313, 110.0], [415.154999, 240.0], [429.170502, 30.0], [535.211975, 836.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of IpA - 30.0 eV (delta mass: 65.0729 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Pl.la._2-A,6_01_16864:scan:1356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352995", "EXTRACTSCAN": "31456", "SCANS": "31456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1590000000-73691c8efa8d7a7576dc"}, "peaks": [[66.380798, 95.0], [82.085999, 74.0], [84.217201, 46.0], [89.8759, 81.0], [94.056396, 93.0], [104.632599, 74.0], [109.985802, 74.0], [132.217194, 83.0], [136.087097, 70.0], [139.601105, 95.0], [142.434494, 56.0], [147.271103, 70.0], [166.104996, 97.0], [172.731506, 72.0], [174.420303, 56.0], [184.288605, 83.0], [191.139496, 74.0], [193.1241, 107.0], [197.150208, 60.0], [199.412796, 51.0], [200.327103, 70.0], [207.130295, 111.0], [208.148605, 148.0], [208.985199, 53.0], [209.150894, 999.0], [210.022705, 79.0], [210.164505, 111.0], [223.135696, 81.0], [238.033295, 104.0], [240.846405, 56.0], [248.322205, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 592.5072 Da; putative annotation: N/A; putative formula: C37H68O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.532000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:5816", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352996", "EXTRACTSCAN": "31457", "SCANS": "31457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx0-7590000100-f188e73f01e6b556497e"}, "peaks": [[59.012798, 269.0], [68.964996, 28.0], [68.994598, 225.0], [71.012703, 231.0], [72.991997, 70.0], [73.028397, 35.0], [75.007698, 355.0], [85.028397, 352.0], [87.0075, 119.0], [89.023399, 64.0], [95.012604, 79.0], [97.391502, 27.0], [99.007599, 212.0], [101.0233, 40.0], [103.002502, 42.0], [111.007797, 32.0], [112.984497, 315.0], [113.023399, 542.0], [114.026398, 38.0], [115.002403, 44.0], [116.927399, 36.0], [117.019402, 32.0], [129.018295, 35.0], [157.013107, 52.0], [161.045303, 37.0], [166.832504, 30.0], [175.024002, 45.0], [179.055405, 76.0], [222.708298, 52.0], [222.729507, 38.0], [249.0625, 61.0], [253.217499, 690.0], [254.2202, 130.0], [255.232407, 94.0], [279.232513, 76.0], [281.248596, 999.0], [282.252899, 222.0], [329.946289, 32.0], [503.289307, 32.0], [721.522278, 39.0], [728.924316, 36.0], [767.53363, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of lusianthridin (delta mass: 74.0426 Da; putative annotation: N/A; putative formula: C2H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T1.30.LWS2_neg:scan:3380", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352997", "EXTRACTSCAN": "31458", "SCANS": "31458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0149000000-20452be52e44570c8d65"}, "peaks": [[93.032204, 30.0], [121.030602, 96.0], [121.065498, 21.0], [147.044495, 21.0], [148.052505, 21.0], [157.063797, 19.0], [179.072693, 42.0], [181.064606, 24.0], [183.082703, 21.0], [198.067795, 32.0], [199.075195, 47.0], [200.079895, 23.0], [209.061798, 114.0], [210.065796, 42.0], [212.048401, 89.0], [225.054596, 72.0], [227.072205, 47.0], [237.057999, 34.0], [238.064407, 34.0], [240.044693, 27.0], [241.090195, 50.0], [254.055801, 37.0], [255.066193, 141.0], [255.097702, 19.0], [269.080994, 74.0], [270.088409, 30.0], [272.099609, 23.0], [282.087097, 21.0], [285.114197, 21.0], [299.094086, 54.0], [300.100403, 633.0], [301.102203, 138.0], [302.105499, 27.0], [315.12439, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 54.0304 Da; putative annotation: N/A; putative formula: CH2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "224.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:13230_NEG:scan:3447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352998", "EXTRACTSCAN": "31459", "SCANS": "31459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8a-0900000000-d3478d2643a0e0063d9c"}, "peaks": [[80.454597, 25.0], [91.0299, 37.0], [99.282799, 21.0], [105.045502, 39.0], [106.041199, 27.0], [108.045601, 199.0], [108.081902, 42.0], [109.568298, 18.0], [115.057899, 22.0], [115.309402, 23.0], [116.025398, 52.0], [118.066498, 26.0], [121.053299, 44.0], [130.041306, 99.0], [131.9776, 22.0], [136.076904, 373.0], [142.040894, 106.0], [143.473007, 22.0], [144.056503, 39.0], [152.071594, 394.0], [154.041306, 141.0], [156.057297, 81.0], [169.052307, 184.0], [170.036407, 132.0], [170.072495, 93.0], [171.067703, 32.0], [177.903702, 33.0], [180.031494, 31.0], [180.066696, 999.0], [181.052399, 116.0], [182.046402, 28.0], [183.068298, 34.0], [184.0755, 32.0], [196.063705, 197.0], [197.046799, 361.0], [197.083801, 104.0], [224.059097, 364.0], [224.095398, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 128.0478 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017352999", "EXTRACTSCAN": "31460", "SCANS": "31460", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p2-9420000000-fed1c027460274ae902e"}, "peaks": [[53.873798, 65.0], [59.012798, 270.0], [71.012604, 299.0], [73.028503, 127.0], [75.007599, 133.0], [83.012703, 143.0], [83.9683, 84.0], [85.028397, 258.0], [87.007599, 265.0], [89.023201, 117.0], [96.959099, 999.0], [97.028297, 83.0], [101.022499, 87.0], [109.028297, 98.0], [111.007599, 208.0], [113.023598, 462.0], [115.038902, 68.0], [125.023697, 80.0], [126.904198, 165.0], [127.039101, 87.0], [129.018494, 167.0], [139.038803, 71.0], [201.076004, 73.0], [219.417603, 131.0], [219.443497, 365.0], [231.537399, 64.0], [303.154114, 88.0], [423.026398, 65.0], [471.121185, 97.0], [471.175598, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 85.9437 Da; putative annotation: N/A; putative formula: C2H-2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:11_ALA_ester_V70_NMBHA_F2_phosphite:scan:1236", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353000", "EXTRACTSCAN": "31461", "SCANS": "31461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2923000000-40185550c1783455a093"}, "peaks": [[62.964001, 22.0], [71.013802, 39.0], [72.993202, 21.0], [73.361, 18.0], [78.958801, 155.0], [79.3899, 18.0], [80.974503, 26.0], [84.938499, 65.0], [96.969398, 64.0], [99.925598, 166.0], [100.930496, 22.0], [100.933403, 299.0], [114.949303, 21.0], [116.928398, 999.0], [125.0009, 25.0], [126.949203, 57.0], [131.952103, 30.0], [135.212708, 20.0], [148.910202, 39.0], [149.0009, 77.0], [154.944, 31.0], [155.951996, 43.0], [158.257004, 18.0], [163.897202, 22.0], [164.904907, 50.0], [173.469193, 22.0], [177.912399, 20.0], [178.9207, 60.0], [188.905899, 21.0], [193.032196, 20.0], [193.9077, 70.0], [194.915497, 33.0], [195.922806, 24.0], [204.257004, 20.0], [208.931198, 100.0], [209.939301, 54.0], [221.011307, 20.0], [251.037506, 27.0], [258.948608, 19.0], [263.038208, 22.0], [281.048798, 136.0], [295.028015, 79.0], [300.993988, 29.0], [313.03891, 484.0], [327.054504, 103.0], [343.972198, 21.0], [345.020508, 25.0], [375.030914, 177.0], [423.052704, 181.0], [423.179413, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 290.153 Da; putative annotation: N/A; putative formula: C18H18N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087809:Interlab-LC-MS_Lab2_A45M_Neg_MS2_Rep1:scan:1747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353001", "EXTRACTSCAN": "31462", "SCANS": "31462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05gu-9521400000-1ba4dce4c3edd2d518a6"}, "peaks": [[57.033199, 369.0], [59.0126, 372.0], [72.992104, 178.0], [73.028198, 880.0], [75.007599, 117.0], [78.958099, 110.0], [80.964302, 130.0], [85.028297, 147.0], [87.008003, 169.0], [91.002998, 999.0], [95.050003, 122.0], [96.969498, 166.0], [97.065598, 125.0], [99.0084, 151.0], [99.0448, 177.0], [101.024696, 173.0], [109.029602, 109.0], [109.066299, 131.0], [111.008698, 169.0], [113.025101, 165.0], [113.061501, 207.0], [115.040604, 113.0], [121.065804, 120.0], [125.024399, 120.0], [125.061501, 117.0], [127.040298, 111.0], [137.061203, 150.0], [139.041397, 111.0], [149.061005, 157.0], [151.076904, 110.0], [155.037201, 113.0], [181.087296, 142.0], [193.088104, 120.0], [203.072495, 112.0], [207.103607, 119.0], [245.118896, 134.0], [255.139603, 159.0], [273.151001, 115.0], [285.150787, 137.0], [287.1297, 135.0], [287.161987, 109.0], [289.110687, 112.0], [289.147888, 133.0], [331.157288, 195.0], [333.138397, 137.0], [361.168488, 206.0], [407.171997, 155.0], [437.180511, 796.0], [439.201385, 150.0], [483.180908, 810.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 88.0852 Da; putative annotation: N/A; putative formula: CH8N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_5:scan:3508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353002", "EXTRACTSCAN": "31463", "SCANS": "31463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-6961000000-4f31cdbb0ab77c945699"}, "peaks": [[54.005402, 20.0], [59.012299, 474.0], [67.991501, 27.0], [78.957497, 327.0], [79.955902, 28.0], [80.963799, 34.0], [86.412498, 21.0], [88.2117, 28.0], [90.002502, 28.0], [96.967903, 790.0], [100.899696, 28.0], [103.9189, 113.0], [110.034302, 130.0], [111.018303, 35.0], [117.054604, 25.0], [119.048599, 27.0], [124.005501, 248.0], [124.038597, 121.0], [124.047203, 26.0], [125.033897, 506.0], [128.033493, 33.0], [134.045395, 201.0], [138.9785, 44.0], [141.014694, 73.0], [144.064697, 76.0], [145.096405, 135.0], [150.040604, 33.0], [151.024399, 183.0], [167.044693, 187.0], [174.931396, 25.0], [180.988205, 25.0], [199.001602, 29.0], [210.999496, 52.0], [214.072205, 28.0], [221.841293, 75.0], [222.261505, 50.0], [231.174103, 25.0], [234.974197, 184.0], [257.076202, 999.0], [258.003906, 31.0], [258.079407, 41.0], [273.029297, 69.0], [282.082214, 42.0], [299.156891, 31.0], [316.914612, 59.0], [317.07431, 75.0], [317.171295, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 650.8445 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.880000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab16_QC_Neg_MS2_rep1:scan:2238", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353003", "EXTRACTSCAN": "31464", "SCANS": "31464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2300000190-0e57f4b204d1d0dbeb20"}, "peaks": [[59.013599, 32.0], [71.013901, 62.0], [72.993301, 62.0], [75.008904, 45.0], [85.029602, 45.0], [87.008797, 21.0], [89.0243, 19.0], [99.008698, 48.0], [101.024399, 14.0], [103.0037, 19.0], [113.024597, 116.0], [131.034897, 16.0], [133.014099, 26.0], [154.996307, 75.0], [166.996094, 13.0], [193.035294, 120.0], [194.038498, 14.0], [257.028198, 30.0], [709.354187, 36.0], [710.362, 22.0], [743.866516, 13.0], [781.374329, 68.0], [782.382019, 60.0], [843.378174, 999.0], [843.871887, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7-Dihydroxy-2-naphthoic acid (delta mass: 60.0204 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:3262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353004", "EXTRACTSCAN": "31465", "SCANS": "31465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-0960000000-29b55bb1fd4d2c78652e"}, "peaks": [[73.028297, 47.0], [95.012299, 13.0], [109.027702, 12.0], [115.053902, 18.0], [117.033501, 15.0], [124.015404, 12.0], [130.040695, 14.0], [131.048904, 60.0], [141.033096, 16.0], [143.049103, 50.0], [145.028397, 174.0], [146.036194, 120.0], [147.0439, 68.0], [149.059296, 14.0], [157.064804, 26.0], [158.036102, 30.0], [159.044006, 999.0], [160.051697, 80.0], [161.022797, 27.0], [162.031006, 11.0], [163.039093, 44.0], [165.017593, 10.0], [169.028503, 87.0], [171.043396, 10.0], [173.059692, 96.0], [174.031097, 23.0], [175.039093, 62.0], [175.075195, 35.0], [177.054993, 15.0], [180.041702, 52.0], [185.023605, 10.0], [186.031799, 40.0], [187.039001, 257.0], [189.054596, 19.0], [189.091202, 21.0], [190.026794, 11.0], [191.070007, 51.0], [201.054703, 254.0], [202.061905, 16.0], [203.034302, 90.0], [204.042297, 84.0], [217.048904, 15.0], [218.057404, 31.0], [219.065598, 429.0], [219.098206, 12.0], [242.986206, 11.0], [263.055786, 788.0], [263.089996, 28.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 580.3637 Da; putative annotation: N/A; putative formula: C34H44N8O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.409000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_3_5ul:scan:9689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353005", "EXTRACTSCAN": "31466", "SCANS": "31466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9200000000-28477e6c4c8d04c8d738"}, "peaks": [[52.344299, 11.0], [56.724998, 11.0], [59.012901, 139.0], [70.247101, 11.0], [71.013, 93.0], [73.028603, 52.0], [83.013, 16.0], [83.262901, 10.0], [85.028603, 59.0], [87.008003, 24.0], [89.023499, 40.0], [97.0373, 11.0], [99.044296, 999.0], [101.023598, 87.0], [103.0392, 30.0], [104.912003, 11.0], [113.023499, 75.0], [116.341904, 14.0], [119.034203, 15.0], [127.039398, 18.0], [143.034607, 24.0], [153.363602, 11.0], [154.2686, 11.0], [161.044907, 75.0], [163.060303, 19.0], [196.829803, 11.0], [216.776993, 14.0], [216.786606, 22.0], [231.171295, 11.0], [233.121307, 13.0], [303.502106, 23.0], [312.603699, 13.0], [467.301514, 114.0], [595.348999, 50.0], [613.358398, 50.0], [695.401306, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 673.4228 Da; putative annotation: N/A; putative formula: C35H63NO9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "852.479000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-WM_n:scan:6153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353006", "EXTRACTSCAN": "31467", "SCANS": "31467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-11eda945ae1e58554802"}, "peaks": [[82.812202, 39.0], [83.012901, 71.0], [85.028397, 79.0], [89.017799, 77.0], [89.023499, 999.0], [90.572403, 45.0], [95.012703, 70.0], [95.565399, 42.0], [101.016296, 63.0], [101.023399, 863.0], [101.612999, 39.0], [113.023598, 372.0], [119.033699, 216.0], [131.033707, 66.0], [143.033798, 66.0], [149.345901, 42.0], [161.043701, 67.0], [165.767197, 48.0], [175.298004, 45.0], [178.957596, 41.0], [189.066193, 52.0], [305.060699, 85.0], [363.327698, 75.0], [385.262512, 48.0], [390.371887, 81.0], [644.593079, 166.0], [695.932617, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 693.6632 Da; putative annotation: N/A; putative formula: C44H87NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "872.719000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SPC-WM_n:scan:7645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353007", "EXTRACTSCAN": "31468", "SCANS": "31468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-4901001000-6b4e5e9b869391c90aff"}, "peaks": [[78.958397, 66.0], [85.028801, 61.0], [89.023697, 999.0], [95.012703, 77.0], [101.023598, 882.0], [107.895699, 66.0], [113.023499, 406.0], [113.416199, 56.0], [119.033897, 277.0], [131.641205, 55.0], [143.034698, 117.0], [152.995102, 97.0], [161.045807, 90.0], [179.056107, 57.0], [195.644501, 56.0], [197.169907, 55.0], [281.249207, 85.0], [292.281311, 61.0], [305.024689, 121.0], [351.944702, 61.0], [355.768494, 64.0], [367.358612, 154.0], [505.355103, 60.0], [510.240906, 62.0], [641.916687, 65.0], [664.661194, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 679.0881 Da; putative annotation: N/A; putative formula: C31H29N5O3S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:731_SPC-WM_n:scan:7250", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353008", "EXTRACTSCAN": "31469", "SCANS": "31469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7901000000-b39b04404f28cf83d86e"}, "peaks": [[83.0131, 41.0], [85.028603, 90.0], [87.007797, 65.0], [89.023598, 999.0], [90.026802, 83.0], [95.012802, 41.0], [101.023499, 765.0], [102.026901, 72.0], [113.023598, 357.0], [114.026901, 32.0], [119.033798, 153.0], [131.0345, 40.0], [143.0336, 85.0], [161.044693, 81.0], [179.056305, 45.0], [186.896606, 34.0], [256.429688, 31.0], [271.015289, 30.0], [305.055115, 62.0], [347.660797, 34.0], [367.363098, 62.0], [392.393188, 60.0], [408.386902, 40.0], [649.63208, 124.0], [650.63562, 37.0], [708.35907, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-[N-(2-indol-3-ylethyl)carbamoyl]propanoic acid CollisionEnergy:205060 (delta mass: 18.9249 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:IROA_PLATE_neg_3_C:scan:1589", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353009", "EXTRACTSCAN": "31470", "SCANS": "31470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0930000000-7bdbcb57173d4a3caf33"}, "peaks": [[59.012299, 44.0], [116.927299, 999.0], [117.927597, 45.0], [119.015602, 38.0], [121.012901, 10.0], [192.988098, 11.0], [217.101807, 62.0], [259.112701, 83.0], [259.817596, 14.0], [260.114594, 17.0], [260.819, 35.0], [277.182098, 53.0], [277.821411, 120.0], [278.178589, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 79.9452 Da; putative annotation: N/A; putative formula: HOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0030_MX746106_negBA_26-026:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353010", "EXTRACTSCAN": "31471", "SCANS": "31471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1958000000-47dc9936d1515e842215"}, "peaks": [[59.0126, 46.0], [79.959602, 29.0], [80.963799, 11.0], [95.052902, 31.0], [96.956299, 79.0], [101.023697, 177.0], [109.027397, 13.0], [122.033096, 13.0], [123.045601, 518.0], [161.055801, 46.0], [161.067001, 36.0], [163.077606, 327.0], [207.060394, 127.0], [223.146103, 60.0], [225.075104, 515.0], [225.108505, 36.0], [305.033386, 999.0], [305.076508, 28.0], [305.110809, 42.0], [305.1409, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Asp (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20210908urineHILICDDMS_HILICneg:scan:5327", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353011", "EXTRACTSCAN": "31472", "SCANS": "31472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-07cdeb5fb054ca039563"}, "peaks": [[58.028301, 25.0], [59.012402, 50.0], [61.276001, 16.0], [71.012497, 249.0], [88.039001, 225.0], [97.518303, 21.0], [100.038696, 26.0], [101.070702, 196.0], [102.054703, 37.0], [109.039398, 55.0], [110.059799, 43.0], [115.002403, 245.0], [115.049896, 20.0], [117.250999, 19.0], [126.491203, 18.0], [127.050102, 999.0], [128.033997, 202.0], [129.102402, 29.0], [132.029007, 212.0], [143.081696, 45.0], [145.060593, 89.0], [155.081696, 44.0], [169.061005, 258.0], [173.576599, 19.0], [181.060699, 27.0], [184.585693, 20.0], [187.071396, 174.0], [188.055405, 70.0], [199.071793, 195.0], [241.083496, 28.0], [285.075287, 22.0], [296.441803, 19.0], [303.083588, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Hydroxyquinoline-5-carbaldehyde (delta mass: 41.0156 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:10711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353012", "EXTRACTSCAN": "31473", "SCANS": "31473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-0900000000-2e6fd1d1ee5355087baa"}, "peaks": [[125.870499, 239.0], [130.037903, 114.0], [154.036194, 124.0], [156.053406, 996.0], [157.064102, 672.0], [182.043396, 68.0], [183.039703, 999.0], [183.052094, 34.0], [184.050095, 981.0], [185.054199, 341.0], [197.986099, 88.0], [211.035797, 109.0], [213.051193, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1415.2715 Da; putative annotation: N/A; putative formula: C85H166N6O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1594.330000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353013", "EXTRACTSCAN": "31474", "SCANS": "31474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-5906000000-5e3b6e49cec5ec7fe01b"}, "peaks": [[78.489197, 45.0], [83.012901, 41.0], [85.028702, 61.0], [87.0075, 88.0], [89.023499, 999.0], [90.026703, 65.0], [101.023499, 971.0], [102.026703, 68.0], [113.0233, 399.0], [119.033997, 264.0], [131.033401, 48.0], [131.177002, 48.0], [143.034302, 78.0], [146.966705, 45.0], [161.044205, 83.0], [166.389404, 45.0], [260.772003, 45.0], [284.922394, 48.0], [305.035004, 106.0], [307.815613, 45.0], [312.905212, 43.0], [323.294708, 203.0], [333.279114, 463.0], [334.283295, 272.0], [335.286713, 119.0], [339.325592, 80.0], [359.295502, 90.0], [364.352509, 54.0], [443.460907, 51.0], [551.95343, 45.0], [620.581299, 53.0], [693.590698, 49.0], [1111.143799, 57.0], [1310.549316, 53.0], [1462.536865, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONATE (delta mass: 342.1837 Da; putative annotation: N/A; putative formula: C14H26N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ159_neg_1:scan:2504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353014", "EXTRACTSCAN": "31475", "SCANS": "31475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9411120000-782ed988ba69df279630"}, "peaks": [[57.033501, 346.0], [59.012901, 533.0], [69.0336, 143.0], [71.0131, 140.0], [71.049202, 133.0], [72.992302, 411.0], [73.028702, 271.0], [78.917999, 113.0], [79.9562, 171.0], [80.964203, 168.0], [83.049301, 271.0], [85.028603, 239.0], [87.007797, 206.0], [87.044296, 162.0], [95.0494, 138.0], [96.959198, 404.0], [97.0653, 121.0], [99.007896, 171.0], [99.044098, 120.0], [109.064697, 161.0], [111.044502, 156.0], [113.023102, 139.0], [113.060097, 98.0], [116.927803, 292.0], [121.065399, 124.0], [123.044296, 128.0], [123.081001, 114.0], [125.023697, 140.0], [125.060097, 174.0], [126.085403, 99.0], [129.054596, 104.0], [139.040405, 114.0], [139.075195, 98.0], [161.096603, 156.0], [163.114502, 99.0], [201.127701, 163.0], [221.296799, 211.0], [221.321899, 191.0], [227.143799, 120.0], [255.140198, 108.0], [309.186005, 106.0], [313.17981, 105.0], [341.213409, 106.0], [359.185608, 132.0], [362.8349, 104.0], [445.229797, 107.0], [452.016113, 110.0], [473.208099, 117.0], [491.227203, 271.0], [535.219482, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 720.7478 Da; putative annotation: N/A; putative formula: C43H92N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.804000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:662_SPC-WM_n:scan:6772", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353015", "EXTRACTSCAN": "31476", "SCANS": "31476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-7921003000-f179c444d4877466accc"}, "peaks": [[78.871803, 40.0], [85.0289, 54.0], [87.008003, 50.0], [89.017899, 67.0], [89.023697, 999.0], [90.026901, 94.0], [91.049301, 40.0], [101.023598, 633.0], [102.026802, 62.0], [106.497101, 45.0], [113.023804, 360.0], [119.034203, 232.0], [143.034607, 68.0], [161.044495, 59.0], [179.056595, 67.0], [182.2043, 42.0], [216.485001, 45.0], [220.397705, 41.0], [239.236496, 55.0], [250.142593, 47.0], [280.264099, 115.0], [281.268188, 79.0], [294.639496, 48.0], [305.015808, 83.0], [305.057312, 104.0], [308.256409, 51.0], [363.363892, 80.0], [434.400513, 55.0], [672.631104, 105.0], [673.632874, 427.0], [691.643677, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 299.1439 Da; putative annotation: N/A; putative formula: C18H22NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "502.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:3483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353016", "EXTRACTSCAN": "31477", "SCANS": "31477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-1922000000-1e2e122b8e02d09bccf4"}, "peaks": [[58.008202, 200.0], [59.0144, 200.0], [87.006104, 171.0], [89.022003, 200.0], [101.025101, 200.0], [102.027603, 171.0], [111.002296, 171.0], [113.0177, 200.0], [119.032997, 999.0], [120.039497, 400.0], [125.022003, 171.0], [129.019608, 171.0], [142.052597, 200.0], [143.052704, 200.0], [161.0448, 400.0], [172.015503, 171.0], [179.051498, 200.0], [185.041397, 171.0], [203.067307, 171.0], [217.002808, 171.0], [220.088104, 200.0], [221.0858, 200.0], [280.105194, 171.0], [300.98349, 171.0], [309.085693, 171.0], [355.037415, 171.0], [358.991302, 171.0], [360.011902, 171.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 580.2132 Da; putative annotation: N/A; putative formula: C32H36O8S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_33b_NEG:scan:650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353017", "EXTRACTSCAN": "31478", "SCANS": "31478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02vi-8890000000-9fb2c06703dfb4dab227"}, "peaks": [[52.726601, 113.0], [58.6203, 98.0], [59.012901, 539.0], [71.012901, 262.0], [71.180199, 109.0], [72.992104, 188.0], [73.028198, 343.0], [75.007698, 174.0], [82.028999, 192.0], [85.028297, 253.0], [86.023598, 271.0], [87.007698, 196.0], [101.0233, 355.0], [113.023399, 357.0], [124.039398, 196.0], [128.034302, 406.0], [158.460693, 110.0], [161.044495, 187.0], [175.087601, 106.0], [176.070908, 214.0], [177.066895, 545.0], [178.122894, 115.0], [191.082596, 252.0], [218.501999, 452.0], [218.529404, 405.0], [219.077805, 999.0], [233.282593, 105.0], [243.049805, 106.0], [243.077194, 228.0], [261.0896, 650.0], [303.172913, 150.0], [322.4151, 106.0], [648.24231, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 634.4042 Da; putative annotation: N/A; putative formula: C31H58N2O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "975.513000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ar.el._2-B,1_01_16842:scan:1207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353018", "EXTRACTSCAN": "31479", "SCANS": "31479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-0591101500-882e0456f621c3d94283"}, "peaks": [[101.025002, 42.0], [113.0243, 120.0], [114.027603, 11.0], [119.0355, 29.0], [125.022202, 19.0], [131.035706, 72.0], [143.036407, 128.0], [159.027802, 15.0], [161.046097, 208.0], [162.049805, 22.0], [179.057098, 261.0], [180.061905, 21.0], [221.066803, 999.0], [222.069107, 100.0], [223.070297, 18.0], [245.066299, 17.0], [263.0784, 267.0], [264.080505, 26.0], [293.090607, 29.0], [305.0896, 17.0], [323.097992, 152.0], [324.098206, 26.0], [455.137207, 12.0], [473.362793, 187.0], [474.366486, 51.0], [475.362701, 11.0], [605.402893, 205.0], [606.408081, 74.0], [607.404724, 18.0], [749.454224, 11.0], [767.45929, 568.0], [768.46759, 268.0], [769.468201, 79.0], [770.47052, 17.0], [929.506775, 55.0], [930.520386, 21.0], [931.519104, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 264.1729 Da; putative annotation: N/A; putative formula: C9H24N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "443.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:61:scan:3526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353019", "EXTRACTSCAN": "31480", "SCANS": "31480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6709000000-4c5c62615ede0e3fe311"}, "peaks": [[71.014099, 236.0], [72.993202, 18.0], [73.029701, 68.0], [83.014397, 30.0], [85.029999, 91.0], [87.009499, 30.0], [89.025101, 224.0], [95.014702, 11.0], [99.009804, 18.0], [101.025497, 432.0], [113.025803, 132.0], [119.035797, 115.0], [143.034805, 16.0], [161.045197, 32.0], [179.054504, 72.0], [379.211792, 18.0], [397.223297, 999.0], [443.230103, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 273.2181 Da; putative annotation: N/A; putative formula: C12H27N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "448.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN05_NEGATIVE_RPLC:scan:3303", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353020", "EXTRACTSCAN": "31481", "SCANS": "31481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-9200300000-bc03693343723d2af91d"}, "peaks": [[57.0331, 98.0], [57.6782, 56.0], [59.012501, 177.0], [71.012497, 331.0], [72.991798, 80.0], [75.007301, 828.0], [76.010696, 75.0], [85.027901, 451.0], [86.031502, 115.0], [87.007301, 141.0], [91.7938, 82.0], [94.231003, 63.0], [99.6912, 69.0], [107.445297, 54.0], [109.273598, 56.0], [113.023102, 249.0], [114.026001, 69.0], [138.219101, 63.0], [157.014008, 81.0], [169.341202, 69.0], [189.878204, 64.0], [290.060394, 73.0], [448.241302, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 66.0118 Da; putative annotation: N/A; putative formula: C4H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F6:scan:747", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353021", "EXTRACTSCAN": "31482", "SCANS": "31482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9210000000-f1261caf2dbeeaefb4ce"}, "peaks": [[51.085098, 158.0], [59.013199, 602.0], [61.9944, 171.0], [70.177002, 178.0], [71.013397, 624.0], [71.430603, 181.0], [83.021698, 189.0], [89.0243, 999.0], [93.110703, 204.0], [101.024696, 313.0], [113.025299, 205.0], [119.035004, 195.0], [122.835899, 201.0], [151.270706, 186.0], [213.653, 201.0], [256.690613, 205.0], [399.476288, 205.0], [462.02359, 235.0], [501.084412, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(?)-Ribose - 30.0 eV (delta mass: 252.1711 Da; putative annotation: N/A; putative formula: C11H20N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.217000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:12224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353022", "EXTRACTSCAN": "31483", "SCANS": "31483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3431900000-2dafa40c367bc544d2c5"}, "peaks": [[59.016899, 99.0], [59.023499, 49.0], [71.015404, 108.0], [89.024399, 759.0], [101.031998, 194.0], [113.025597, 291.0], [119.035896, 664.0], [125.025002, 108.0], [131.032303, 147.0], [171.103302, 210.0], [181.079803, 43.0], [201.127808, 137.0], [209.118805, 140.0], [291.197906, 714.0], [292.194885, 55.0], [301.16391, 168.0], [309.212708, 85.0], [312.108795, 114.0], [401.12381, 258.0], [401.194214, 612.0], [401.211792, 612.0], [401.251587, 548.0], [401.280609, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 106.0781 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:19_AA_ester_V70_F3_phosphite:scan:764", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353023", "EXTRACTSCAN": "31484", "SCANS": "31484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-4902000000-bd28442896aa5c71ffb6"}, "peaks": [[48.335499, 46.0], [55.404701, 51.0], [56.6576, 45.0], [57.034401, 114.0], [59.013599, 237.0], [63.1917, 52.0], [68.765602, 50.0], [69.0345, 144.0], [69.135002, 51.0], [71.013702, 71.0], [71.050102, 123.0], [72.501701, 47.0], [73.029404, 141.0], [76.083298, 48.0], [78.9589, 66.0], [84.209999, 53.0], [85.626801, 48.0], [87.008598, 66.0], [99.130096, 47.0], [101.0242, 605.0], [101.574799, 50.0], [102.006104, 49.0], [109.0653, 54.0], [115.039902, 277.0], [121.065697, 66.0], [123.0812, 56.0], [124.684402, 56.0], [126.784897, 50.0], [134.576706, 52.0], [135.967407, 50.0], [137.097, 242.0], [145.535294, 48.0], [146.775299, 56.0], [149.097198, 83.0], [157.0159, 49.0], [163.076004, 63.0], [165.092102, 103.0], [181.086899, 999.0], [193.087204, 137.0], [221.118103, 101.0], [226.255005, 52.0], [283.118591, 114.0], [301.129608, 808.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 118.0414 Da; putative annotation: o-Toluic acid - 40.0 eV; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S1_W1:scan:907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353024", "EXTRACTSCAN": "31485", "SCANS": "31485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9100000000-7ddc572056e7eae390f4"}, "peaks": [[59.014301, 170.0], [71.014099, 137.0], [89.024498, 184.0], [91.055496, 999.0], [101.024498, 11.0], [113.034599, 17.0], [127.041397, 17.0], [135.044998, 176.0], [163.061493, 14.0], [219.0784, 12.0], [299.032898, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 136.0521 Da; putative annotation: 2-(2-Hydroxyethoxy)phenol; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1243", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353025", "EXTRACTSCAN": "31486", "SCANS": "31486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-1900000000-71a9bae7bbb23765e1a3"}, "peaks": [[59.012402, 218.0], [60.857201, 20.0], [65.409698, 20.0], [71.012497, 119.0], [72.991501, 20.0], [73.423698, 23.0], [75.828598, 23.0], [76.808098, 27.0], [82.399597, 23.0], [85.027802, 38.0], [89.022903, 202.0], [101.023102, 179.0], [102.459, 24.0], [104.231796, 26.0], [108.020203, 850.0], [108.025902, 18.0], [109.028099, 424.0], [113.023003, 84.0], [119.033699, 77.0], [123.043602, 154.0], [135.044296, 143.0], [147.252701, 24.0], [151.039001, 165.0], [152.0103, 999.0], [153.018097, 760.0], [153.054504, 204.0], [161.774902, 23.0], [163.0383, 31.0], [165.017899, 33.0], [195.028595, 172.0], [255.050903, 66.0], [315.071686, 198.0], [315.109192, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 89.056 Da; putative annotation: N/A; putative formula: C2H7N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "400.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC02_Hilic_neg:scan:1794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353026", "EXTRACTSCAN": "31487", "SCANS": "31487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v4i-1920000000-8d55f945d05ccfb0c179"}, "peaks": [[61.986599, 18.0], [73.037598, 20.0], [73.044701, 138.0], [74.022903, 149.0], [84.047997, 21.0], [87.058403, 86.0], [88.036102, 43.0], [88.042397, 152.0], [101.073196, 255.0], [115.088402, 297.0], [126.057701, 104.0], [127.052696, 39.0], [128.037094, 78.0], [129.100906, 26.0], [129.109497, 249.0], [137.071396, 54.0], [141.066193, 110.0], [143.086197, 110.0], [143.121399, 152.0], [144.073395, 194.0], [145.060394, 167.0], [149.918793, 28.0], [154.0634, 258.0], [154.095703, 301.0], [155.083893, 259.0], [157.045807, 58.0], [157.086304, 145.0], [165.102295, 30.0], [167.017197, 552.0], [168.081604, 90.0], [169.094299, 60.0], [172.110306, 999.0], [173.100403, 137.0], [182.094803, 358.0], [186.116104, 94.0], [198.086594, 97.0], [200.110397, 196.0], [200.135605, 326.0], [200.148407, 131.0], [208.107605, 133.0], [225.140701, 242.0], [229.127304, 175.0], [271.179993, 228.0], [293.224091, 59.0], [311.216797, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 510.3951 Da; putative annotation: N/A; putative formula: C29H55N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.430000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep1:scan:4337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353027", "EXTRACTSCAN": "31488", "SCANS": "31488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9621100000-5ef02cb5b1f1320c54f7"}, "peaks": [[57.0336, 87.0], [58.568802, 80.0], [59.012798, 547.0], [61.987202, 116.0], [62.587898, 90.0], [62.693901, 93.0], [63.797901, 79.0], [65.226997, 101.0], [71.012802, 795.0], [72.991997, 104.0], [75.007698, 315.0], [75.434402, 81.0], [85.028503, 609.0], [89.0233, 171.0], [93.1987, 99.0], [99.007797, 112.0], [113.023499, 999.0], [114.087898, 97.0], [125.096199, 391.0], [175.023193, 104.0], [183.102203, 322.0], [187.097107, 517.0], [194.267303, 90.0], [201.112793, 118.0], [209.117905, 152.0], [243.196503, 205.0], [244.881104, 86.0], [255.233002, 583.0], [303.506897, 232.0], [336.976196, 88.0], [394.072998, 92.0], [458.312897, 349.0], [459.315887, 134.0], [702.516113, 159.0], [703.427307, 117.0], [703.515808, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 212.0474 Da; putative annotation: N/A; putative formula: C13H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg80to1200-CE102040-rhizo-S1_Run489:scan:2939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353028", "EXTRACTSCAN": "31489", "SCANS": "31489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0591000000-1519c3c73c72605482e0"}, "peaks": [[93.034698, 178.0], [119.050301, 999.0], [135.045303, 184.0], [147.9151, 72.0], [171.045395, 92.0], [202.0504, 73.0], [202.078796, 932.0], [202.096497, 63.0], [202.101105, 100.0], [203.071503, 84.0], [255.066803, 97.0], [268.074188, 62.0], [269.082001, 182.0], [281.045593, 94.0], [295.060791, 66.0], [296.068695, 130.0], [297.076813, 238.0], [297.112915, 108.0], [311.09259, 174.0], [323.092499, 118.0], [402.110596, 162.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 694.1144 Da; putative annotation: N/A; putative formula: C24H27N10O9PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SPC-GM_n:scan:6363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353029", "EXTRACTSCAN": "31490", "SCANS": "31490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5931002000-c36f9d9ba9ce762ce44b"}, "peaks": [[89.023697, 999.0], [95.093002, 88.0], [95.8106, 97.0], [101.023499, 866.0], [113.023804, 456.0], [119.034103, 201.0], [125.0243, 96.0], [138.772995, 90.0], [143.034302, 84.0], [161.044693, 113.0], [161.882904, 84.0], [182.945801, 96.0], [215.446198, 212.0], [215.468002, 121.0], [239.239197, 98.0], [269.271301, 101.0], [280.265686, 183.0], [280.700287, 86.0], [305.04129, 119.0], [337.348389, 235.0], [408.385895, 219.0], [548.588318, 106.0], [603.519409, 103.0], [646.615723, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 232.0738 Da; putative annotation: N/A; putative formula: C13H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353030", "EXTRACTSCAN": "31491", "SCANS": "31491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9634000000-6dbdf14cc9b46c234065"}, "peaks": [[55.018101, 71.0], [57.033501, 100.0], [59.012901, 238.0], [69.0336, 61.0], [71.012703, 94.0], [72.991997, 269.0], [73.028503, 153.0], [75.007797, 152.0], [81.034103, 81.0], [83.013199, 243.0], [83.049202, 105.0], [85.028503, 236.0], [87.007797, 237.0], [97.028801, 82.0], [99.007797, 200.0], [99.044296, 134.0], [101.023598, 139.0], [107.0495, 79.0], [110.023903, 88.0], [111.007896, 76.0], [111.044197, 111.0], [113.0233, 95.0], [115.039398, 109.0], [122.0606, 60.0], [123.044601, 96.0], [124.039497, 77.0], [127.0392, 75.0], [137.060104, 116.0], [138.056305, 63.0], [145.065308, 63.0], [147.080994, 87.0], [149.059998, 106.0], [167.070999, 74.0], [175.076599, 108.0], [175.112595, 57.0], [185.097794, 63.0], [187.112396, 62.0], [189.092194, 88.0], [201.125793, 57.0], [219.880997, 344.0], [227.107697, 70.0], [229.121796, 65.0], [231.063507, 63.0], [235.097504, 59.0], [245.120407, 62.0], [271.136108, 72.0], [289.110107, 58.0], [319.127991, 116.0], [351.146515, 176.0], [395.139191, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 533.4804 Da; putative annotation: N/A; putative formula: C34H63NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "726.516000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW5_PLANK_NEG:scan:6228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353031", "EXTRACTSCAN": "31492", "SCANS": "31492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9310010800-f85a40971b1575f1d6d4"}, "peaks": [[59.013802, 157.0], [66.466904, 22.0], [71.013802, 282.0], [72.992897, 47.0], [75.008598, 89.0], [80.724098, 52.0], [85.029297, 223.0], [87.008698, 111.0], [89.0242, 80.0], [99.008202, 42.0], [113.024399, 384.0], [175.025497, 32.0], [193.0354, 36.0], [205.784897, 28.0], [253.217194, 52.0], [266.210693, 29.0], [287.092896, 33.0], [311.035187, 29.0], [532.472717, 33.0], [550.482727, 129.0], [606.360229, 28.0], [666.487122, 28.0], [708.509827, 36.0], [726.361511, 38.0], [726.515076, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-QUINOLINECARBOXYLIC ACID (delta mass: 38.8893 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "210.930000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00000000poole_4_01_14268:scan:8762", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353032", "EXTRACTSCAN": "31493", "SCANS": "31493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9500000000-247811d50c7da8019ffa"}, "peaks": [[16.3419, 90.0], [17.391399, 90.0], [20.1285, 90.0], [33.163799, 90.0], [37.247002, 90.0], [47.165001, 81.0], [48.247898, 81.0], [49.414101, 81.0], [50.823898, 81.0], [50.972801, 81.0], [52.222698, 81.0], [52.979198, 81.0], [53.3619, 81.0], [54.1684, 81.0], [54.813, 81.0], [54.896702, 81.0], [55.8871, 81.0], [56.158001, 81.0], [56.2327, 81.0], [56.373798, 81.0], [56.803001, 81.0], [58.166698, 81.0], [58.466, 81.0], [59.380699, 81.0], [59.686798, 81.0], [59.9851, 81.0], [61.1623, 81.0], [62.343399, 90.0], [63.563499, 81.0], [76.199799, 81.0], [76.970497, 387.0], [80.559402, 81.0], [81.579697, 81.0], [84.5019, 81.0], [85.994698, 81.0], [86.7761, 81.0], [87.692802, 90.0], [88.274002, 81.0], [115.062897, 90.0], [125.7714, 90.0], [135.375793, 90.0], [141.986404, 90.0], [142.784103, 90.0], [151.669693, 90.0], [154.947403, 999.0], [155.947403, 144.0], [158.081299, 99.0], [169.541, 90.0], [193.449707, 90.0], [208.325699, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1420.24 Da; putative annotation: N/A; putative formula: C64H56N14O13S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1599.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6456", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353033", "EXTRACTSCAN": "31494", "SCANS": "31494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i09-5915004000-4310702647d589a7dc66"}, "peaks": [[78.958298, 22.0], [83.012901, 46.0], [85.028503, 61.0], [87.007797, 38.0], [88.039497, 26.0], [89.016998, 34.0], [89.023499, 999.0], [90.026604, 27.0], [95.012802, 41.0], [101.023399, 835.0], [101.030998, 35.0], [102.0271, 23.0], [113.023499, 434.0], [119.033798, 252.0], [131.033798, 51.0], [140.0112, 21.0], [143.034302, 75.0], [149.044601, 22.0], [152.995499, 21.0], [161.044403, 52.0], [179.055695, 80.0], [196.0383, 21.0], [215.819794, 22.0], [239.237595, 49.0], [250.656906, 18.0], [280.263214, 127.0], [281.24649, 43.0], [283.263489, 136.0], [284.267914, 26.0], [305.038788, 32.0], [308.260712, 39.0], [309.279785, 508.0], [309.316406, 84.0], [310.283386, 146.0], [310.31839, 28.0], [337.311096, 97.0], [338.31369, 33.0], [339.325592, 19.0], [355.321991, 80.0], [356.321686, 22.0], [380.3526, 96.0], [381.355988, 42.0], [480.306091, 27.0], [618.581604, 437.0], [619.586914, 371.0], [636.593201, 92.0], [637.594971, 47.0], [798.643982, 55.0], [799.639526, 43.0], [1193.763672, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 256.1467 Da; putative annotation: N/A; putative formula: C10H20N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_056:scan:3318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353034", "EXTRACTSCAN": "31495", "SCANS": "31495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9610000000-256b396ec493ea619a6c"}, "peaks": [[57.033501, 660.0], [58.666599, 126.0], [59.012699, 999.0], [66.500603, 150.0], [69.033897, 176.0], [71.0131, 218.0], [71.049301, 164.0], [72.992401, 317.0], [73.028297, 574.0], [80.963501, 192.0], [83.049004, 170.0], [85.028297, 275.0], [87.007599, 580.0], [87.044197, 226.0], [95.049103, 136.0], [96.959, 258.0], [97.0289, 287.0], [97.064598, 205.0], [99.0438, 216.0], [107.047203, 125.0], [109.029198, 175.0], [109.064796, 291.0], [111.007698, 170.0], [111.043404, 315.0], [113.0224, 217.0], [113.058701, 171.0], [121.064003, 151.0], [123.0802, 273.0], [125.060204, 244.0], [125.095596, 133.0], [127.040398, 149.0], [135.080902, 230.0], [137.058304, 174.0], [137.094894, 182.0], [139.0392, 165.0], [139.0746, 155.0], [149.095901, 146.0], [153.090302, 147.0], [173.096298, 154.0], [187.108002, 197.0], [201.127396, 139.0], [215.105606, 157.0], [257.194489, 198.0], [269.15451, 138.0], [273.146912, 186.0], [371.188385, 168.0], [389.198792, 152.0], [433.193115, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Bromo-6-chloro-7-deazapurine (delta mass: 344.4759 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "574.388000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_16a_NEG:scan:4208", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353035", "EXTRACTSCAN": "31496", "SCANS": "31496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00li-9174070000-40f841b9857100e9fe90"}, "peaks": [[56.858299, 109.0], [59.012798, 184.0], [61.9874, 140.0], [78.9179, 255.0], [80.916, 504.0], [96.958603, 120.0], [119.301003, 100.0], [160.551498, 108.0], [220.976395, 445.0], [229.916107, 112.0], [293.213104, 195.0], [297.244812, 189.0], [298.247314, 204.0], [315.252899, 230.0], [316.257202, 300.0], [320.811615, 99.0], [538.408875, 999.0], [574.330627, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 225.8901 Da; putative annotation: N/A; putative formula: C5H-2N4O-1S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.935000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:4887", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353036", "EXTRACTSCAN": "31497", "SCANS": "31497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-037133e1e19b6b19dcaf"}, "peaks": [[51.598598, 60.0], [53.679798, 64.0], [57.034, 900.0], [57.811501, 61.0], [59.009998, 55.0], [62.9076, 62.0], [63.023499, 197.0], [65.002899, 294.0], [65.039299, 161.0], [68.107002, 66.0], [69.0345, 67.0], [73.379402, 60.0], [73.872704, 66.0], [75.834, 73.0], [77.283501, 55.0], [81.034302, 108.0], [89.039398, 155.0], [91.055397, 142.0], [93.0345, 63.0], [102.047401, 235.0], [103.055199, 268.0], [104.106903, 67.0], [107.050003, 152.0], [117.034798, 72.0], [118.292801, 63.0], [119.050102, 253.0], [122.2164, 68.0], [130.042206, 999.0], [131.050201, 721.0], [132.0215, 727.0], [133.029404, 192.0], [137.060898, 76.0], [143.050095, 171.0], [145.029297, 371.0], [146.037094, 123.0], [146.091003, 70.0], [147.0448, 104.0], [147.491501, 75.0], [159.045105, 97.0], [160.016495, 333.0], [168.307404, 68.0], [182.607697, 90.0], [187.0401, 139.0], [219.905899, 73.0], [277.489685, 65.0], [291.731689, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 154.0788 Da; putative annotation: N/A; putative formula: C12H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_071:scan:2908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353037", "EXTRACTSCAN": "31498", "SCANS": "31498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9632000000-b946c809446238a79584"}, "peaks": [[57.0336, 637.0], [59.012901, 999.0], [69.034302, 207.0], [71.013, 231.0], [71.0494, 179.0], [72.992104, 332.0], [73.028503, 341.0], [80.963898, 266.0], [83.049301, 264.0], [85.028603, 287.0], [87.007698, 306.0], [95.048698, 267.0], [96.959099, 323.0], [97.028198, 298.0], [97.065201, 197.0], [99.008301, 149.0], [99.043701, 288.0], [107.049301, 185.0], [109.064598, 305.0], [111.044098, 331.0], [113.023399, 153.0], [121.065002, 274.0], [123.080299, 147.0], [125.022903, 149.0], [125.059502, 199.0], [133.064804, 132.0], [135.0802, 283.0], [147.080994, 159.0], [149.097107, 146.0], [161.096802, 167.0], [171.081604, 152.0], [173.096802, 181.0], [173.131699, 133.0], [175.075302, 132.0], [178.2892, 182.0], [187.110992, 138.0], [189.127502, 164.0], [197.132507, 241.0], [201.128998, 147.0], [203.105606, 205.0], [213.127106, 183.0], [215.1427, 461.0], [231.137802, 146.0], [241.159103, 414.0], [259.170013, 570.0], [285.145508, 182.0], [303.15921, 617.0], [329.135712, 147.0], [347.149811, 324.0], [391.151703, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 400.1654 Da; putative annotation: N/A; putative formula: C19H29O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-C-Mid-T2-1-E159_IR002_030:scan:2741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353038", "EXTRACTSCAN": "31499", "SCANS": "31499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fki-9400000000-58fceb832550b1686be7"}, "peaks": [[52.009602, 113.0], [52.720699, 129.0], [53.702202, 128.0], [59.012199, 213.0], [67.529999, 117.0], [71.012199, 999.0], [72.248299, 138.0], [73.028, 239.0], [85.027901, 710.0], [92.050201, 195.0], [101.022903, 834.0], [113.023697, 234.0], [129.350296, 145.0], [199.969498, 172.0], [211.088898, 156.0], [545.475586, 203.0], [609.524902, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 154.0632 Da; putative annotation: N/A; putative formula: C8H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353039", "EXTRACTSCAN": "31500", "SCANS": "31500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-8934000000-f53d9dc29135872705f0"}, "peaks": [[56.771702, 80.0], [59.012699, 197.0], [68.1408, 73.0], [69.0336, 107.0], [71.012901, 159.0], [71.0495, 90.0], [72.992203, 178.0], [73.028397, 213.0], [75.007896, 87.0], [83.0494, 87.0], [85.028297, 139.0], [87.007599, 205.0], [87.043999, 107.0], [89.023102, 186.0], [95.049301, 116.0], [97.028397, 131.0], [99.0438, 195.0], [100.038597, 95.0], [101.023399, 135.0], [109.0289, 71.0], [109.064598, 95.0], [111.044197, 157.0], [113.023399, 101.0], [113.060501, 81.0], [115.039398, 145.0], [121.064301, 150.0], [123.044403, 93.0], [125.023804, 79.0], [125.059898, 154.0], [127.039497, 100.0], [127.5214, 86.0], [128.426102, 80.0], [131.033905, 79.0], [135.079407, 71.0], [137.060196, 86.0], [139.075897, 94.0], [141.054993, 134.0], [143.034302, 94.0], [153.055801, 116.0], [160.842194, 120.0], [171.029602, 83.0], [219.438995, 381.0], [219.465302, 150.0], [235.081894, 116.0], [241.108398, 85.0], [257.1026, 83.0], [285.098511, 175.0], [303.071594, 135.0], [303.108795, 999.0], [303.14801, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbose (delta mass: 15.9943 Da; putative annotation: N/A; putative formula: O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.050000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:A3_Hilic_neg:scan:3082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353040", "EXTRACTSCAN": "31501", "SCANS": "31501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3900000000-1bcede7bba942e081e77"}, "peaks": [[69.039101, 15.0], [71.013702, 107.0], [72.992996, 15.0], [75.009003, 824.0], [76.968399, 95.0], [87.009399, 34.0], [89.021797, 34.0], [99.009201, 108.0], [116.9282, 323.0], [129.018005, 82.0], [158.917999, 460.0], [158.926407, 91.0], [159.891907, 750.0], [176.894608, 999.0], [176.922394, 48.0], [176.935699, 181.0], [179.046494, 97.0], [179.101807, 170.0], [195.059998, 101.0], [195.135498, 76.0], [195.143799, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 350.1006 Da; putative annotation: 5-O-Feruloylquinic acid; putative formula: C17H18O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA2_1_C18neg:scan:2657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353041", "EXTRACTSCAN": "31502", "SCANS": "31502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2900000000-883bf9abf8f9454b1d58"}, "peaks": [[57.0331, 28.0], [59.012501, 192.0], [59.4505, 26.0], [62.551498, 26.0], [71.012398, 99.0], [84.250099, 30.0], [85.028099, 314.0], [85.6054, 28.0], [87.007301, 41.0], [91.009003, 32.0], [93.033096, 110.0], [95.012398, 92.0], [99.007401, 86.0], [103.002296, 38.0], [111.0438, 53.0], [113.023102, 314.0], [115.001999, 34.0], [117.017998, 57.0], [120.000702, 28.0], [121.057899, 32.0], [121.113098, 31.0], [132.044006, 40.0], [134.035995, 460.0], [137.023804, 62.0], [138.789795, 36.0], [149.059799, 88.0], [155.034195, 63.0], [156.228302, 38.0], [173.044693, 373.0], [175.0233, 64.0], [178.026398, 285.0], [191.054703, 335.0], [193.049805, 999.0], [212.002502, 154.0], [367.104004, 101.0], [369.081207, 52.0], [543.135071, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 314.1524 Da; putative annotation: SPECTINOMYCIN; putative formula: C14H22N2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "507.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F10_neg_1:scan:2717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353042", "EXTRACTSCAN": "31503", "SCANS": "31503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9721010000-32334888d2f20f86cc48"}, "peaks": [[57.033401, 298.0], [59.012699, 396.0], [69.033501, 165.0], [71.012703, 197.0], [72.991997, 448.0], [73.028503, 999.0], [75.007698, 193.0], [83.012604, 188.0], [83.048798, 138.0], [85.028198, 154.0], [87.007896, 179.0], [87.0438, 237.0], [95.049301, 171.0], [97.028397, 347.0], [99.0075, 151.0], [99.043999, 249.0], [101.023201, 229.0], [107.049202, 134.0], [109.028603, 266.0], [109.065002, 200.0], [111.043999, 200.0], [113.059402, 136.0], [115.039703, 137.0], [121.065598, 149.0], [123.044403, 149.0], [127.0392, 157.0], [134.906204, 146.0], [137.059906, 207.0], [139.039307, 159.0], [149.060196, 193.0], [153.055099, 166.0], [165.054703, 190.0], [177.054199, 133.0], [177.092606, 124.0], [187.076294, 146.0], [189.091599, 136.0], [199.113205, 171.0], [225.930099, 143.0], [225.951294, 209.0], [229.122803, 125.0], [241.119995, 130.0], [257.154999, 161.0], [271.135986, 205.0], [275.094086, 139.0], [311.127899, 221.0], [311.164886, 149.0], [313.144989, 147.0], [327.162811, 155.0], [355.154907, 231.0], [507.188812, 994.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTOSE (delta mass: 570.2694 Da; putative annotation: N/A; putative formula: C22H46N6O5S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "749.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:11053", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353043", "EXTRACTSCAN": "31504", "SCANS": "31504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-5934000000-59830731f4e92480f47a"}, "peaks": [[52.065399, 63.0], [55.038799, 70.0], [57.034, 72.0], [59.013199, 337.0], [67.493698, 74.0], [68.414703, 67.0], [69.934402, 66.0], [71.013298, 257.0], [77.947502, 78.0], [88.096901, 74.0], [89.024101, 367.0], [97.065598, 188.0], [98.613297, 87.0], [101.0243, 301.0], [103.0522, 83.0], [110.673401, 82.0], [112.985497, 387.0], [113.024498, 189.0], [117.759697, 90.0], [119.034897, 142.0], [121.065903, 165.0], [125.024399, 92.0], [125.097099, 213.0], [135.081497, 655.0], [136.084793, 92.0], [140.091003, 80.0], [179.056503, 80.0], [180.669098, 88.0], [185.1185, 154.0], [235.134598, 311.0], [249.149704, 450.0], [283.68689, 81.0], [287.165894, 134.0], [289.181885, 93.0], [298.543915, 105.0], [305.175995, 999.0], [305.191589, 107.0], [306.179596, 152.0], [307.191895, 181.0], [397.134613, 152.0], [415.14621, 186.0], [463.948914, 99.0], [592.800171, 99.0], [732.65448, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 62.0944 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:19_AA_ester_V70_F3_phosphite:scan:2581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353044", "EXTRACTSCAN": "31505", "SCANS": "31505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00l2-5904000000-4393ea0c2aa30a75067a"}, "peaks": [[57.034401, 55.0], [59.013599, 148.0], [62.963902, 200.0], [63.6908, 47.0], [65.6241, 41.0], [67.4161, 46.0], [68.660698, 46.0], [69.034401, 71.0], [72.499901, 41.0], [73.029198, 49.0], [80.974503, 300.0], [84.938698, 51.0], [87.045097, 81.0], [98.705704, 51.0], [99.044998, 230.0], [99.925697, 105.0], [100.933403, 213.0], [109.065697, 129.0], [115.040001, 123.0], [116.928299, 999.0], [118.100998, 59.0], [127.076202, 55.0], [128.625, 47.0], [131.034897, 293.0], [137.060501, 54.0], [143.035004, 104.0], [145.050903, 91.0], [159.066101, 90.0], [165.129105, 59.0], [167.107803, 66.0], [169.086899, 101.0], [172.466705, 56.0], [223.134201, 109.0], [301.181488, 69.0], [337.112396, 96.0], [353.233398, 143.0], [388.516388, 46.0], [399.112091, 211.0], [399.198914, 166.0], [399.239014, 304.0], [399.270508, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asn-Ser (delta mass: 57.0207 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_Sa_12:scan:4746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353045", "EXTRACTSCAN": "31506", "SCANS": "31506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2910000000-606889ac07c90c5ca643"}, "peaks": [[52.507301, 10.0], [61.549, 12.0], [72.0075, 16.0], [73.0392, 124.0], [74.023102, 175.0], [85.0242, 12.0], [96.007401, 136.0], [96.0438, 13.0], [98.023102, 44.0], [104.033798, 418.0], [109.038902, 16.0], [113.034302, 17.0], [127.049797, 19.0], [139.049896, 52.0], [140.033707, 12.0], [154.013199, 151.0], [157.060898, 57.0], [170.041794, 21.0], [170.055695, 999.0], [171.039902, 46.0], [188.065903, 146.0], [196.072403, 15.0], [228.061401, 57.0], [245.088303, 60.0], [258.072388, 55.0], [275.058685, 18.0], [275.098785, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 553.4727 Da; putative annotation: N/A; putative formula: C34H59N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.518000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:5319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353046", "EXTRACTSCAN": "31507", "SCANS": "31507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nti-9410000100-6dfc85f609ce23621125"}, "peaks": [[55.1175, 57.0], [57.033401, 102.0], [59.012798, 346.0], [60.2416, 63.0], [60.762901, 70.0], [68.5121, 71.0], [71.012802, 683.0], [72.991997, 153.0], [74.469101, 78.0], [74.605301, 57.0], [74.689301, 66.0], [75.007698, 211.0], [77.763603, 55.0], [80.615898, 68.0], [80.964203, 230.0], [82.513603, 103.0], [83.012901, 62.0], [83.527298, 68.0], [85.028503, 546.0], [87.007698, 289.0], [89.0233, 120.0], [94.979797, 102.0], [95.012802, 71.0], [99.007797, 146.0], [103.071198, 68.0], [104.589996, 56.0], [113.023499, 999.0], [115.002502, 74.0], [116.3564, 65.0], [122.389999, 63.0], [131.033798, 57.0], [132.392197, 79.0], [164.985504, 105.0], [189.247894, 56.0], [197.190598, 79.0], [209.564499, 96.0], [209.576096, 154.0], [211.569504, 73.0], [224.919495, 66.0], [225.007004, 146.0], [232.986206, 73.0], [303.511688, 105.0], [347.913696, 71.0], [385.917511, 57.0], [452.322693, 66.0], [604.242615, 78.0], [701.336792, 183.0], [702.517395, 337.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-His (delta mass: 110.0738 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096904_n:scan:850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353047", "EXTRACTSCAN": "31508", "SCANS": "31508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0922000000-cae94553954e078f856d"}, "peaks": [[58.028301, 19.0], [78.957703, 21.0], [93.044098, 42.0], [108.055199, 47.0], [110.071098, 304.0], [127.050102, 265.0], [132.055801, 32.0], [136.0504, 29.0], [137.034302, 42.0], [154.061203, 999.0], [167.045395, 49.0], [167.092896, 127.0], [197.556503, 25.0], [203.093399, 70.0], [206.080093, 24.0], [220.120407, 60.0], [221.104004, 77.0], [237.125504, 37.0], [238.1306, 136.0], [282.122192, 52.0], [283.892914, 21.0], [382.826202, 24.0], [392.193787, 490.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 586.2746 Da; putative annotation: N/A; putative formula: C28H46N2O7S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353048", "EXTRACTSCAN": "31509", "SCANS": "31509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-7920010000-5dc8163d104f63121822"}, "peaks": [[71.012497, 145.0], [71.013, 251.0], [71.013603, 335.0], [71.014198, 269.0], [71.014702, 156.0], [72.992104, 195.0], [72.992699, 272.0], [72.993301, 232.0], [72.993896, 137.0], [85.027702, 211.0], [85.028503, 407.0], [85.029198, 601.0], [85.029999, 548.0], [85.030701, 336.0], [85.031403, 141.0], [95.013802, 142.0], [95.014702, 120.0], [113.021698, 330.0], [113.022903, 660.0], [113.024002, 999.0], [113.0252, 958.0], [113.026299, 603.0], [113.027397, 274.0], [175.021896, 114.0], [175.024094, 162.0], [175.026306, 141.0], [193.031097, 117.0], [193.0336, 186.0], [193.036102, 196.0], [193.038696, 128.0], [198.090698, 138.0], [198.093399, 147.0], [213.111801, 115.0], [213.114807, 169.0], [213.117706, 161.0], [226.120895, 117.0], [226.124207, 142.0], [228.133499, 131.0], [228.136703, 231.0], [228.139999, 292.0], [228.143295, 216.0], [228.146606, 119.0], [515.28949, 163.0], [515.300598, 137.0], [559.275696, 176.0], [559.288208, 186.0], [559.300781, 121.0], [603.255493, 133.0], [603.26947, 183.0], [603.28363, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 244.183 Da; putative annotation: N/A; putative formula: C17H24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ72_neg_1:scan:3521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353049", "EXTRACTSCAN": "31510", "SCANS": "31510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9553600000-1b8cdd495310e9975c40"}, "peaks": [[57.0336, 136.0], [59.012798, 464.0], [71.012802, 127.0], [71.375603, 71.0], [72.991997, 203.0], [73.028397, 136.0], [75.007797, 167.0], [78.917801, 92.0], [80.915802, 83.0], [80.964203, 83.0], [83.049202, 132.0], [85.028397, 325.0], [87.007896, 187.0], [95.012901, 83.0], [96.9589, 224.0], [99.007698, 119.0], [103.002296, 82.0], [107.050697, 76.0], [111.007896, 84.0], [113.023399, 499.0], [116.927299, 75.0], [125.059601, 93.0], [135.080399, 82.0], [162.838593, 127.0], [165.090393, 89.0], [175.024094, 111.0], [195.139008, 105.0], [199.9021, 82.0], [218.783997, 599.0], [219.138596, 248.0], [227.872101, 88.0], [243.101196, 75.0], [255.176697, 80.0], [261.185303, 180.0], [270.923615, 145.0], [287.239014, 107.0], [303.154907, 149.0], [305.174591, 101.0], [321.958191, 97.0], [349.239594, 181.0], [375.215607, 144.0], [375.260986, 128.0], [393.226288, 153.0], [393.273193, 108.0], [401.196594, 95.0], [402.926086, 84.0], [418.96051, 999.0], [419.205902, 128.0], [436.977295, 85.0], [437.218811, 622.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 691.1361 Da; putative annotation: N/A; putative formula: C34H29NO13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:731_SPC-GM_n:scan:6059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353050", "EXTRACTSCAN": "31511", "SCANS": "31511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6951002000-5ef3ddc32d2ff9e8167a"}, "peaks": [[77.874496, 96.0], [85.9729, 68.0], [89.023598, 999.0], [99.751404, 86.0], [101.023499, 665.0], [113.023499, 380.0], [119.033798, 222.0], [143.033707, 111.0], [150.979797, 77.0], [161.045502, 73.0], [165.344604, 65.0], [166.416702, 68.0], [177.475204, 82.0], [212.362701, 718.0], [239.237595, 92.0], [280.266205, 167.0], [305.040405, 165.0], [335.333801, 100.0], [406.367401, 98.0], [442.897491, 78.0], [583.310791, 81.0], [644.59613, 389.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 314.1163 Da; putative annotation: N/A; putative formula: C19H22S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:8_Lab_33_A45M_Neg_MS2_1_28_07_2021:scan:1617", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353051", "EXTRACTSCAN": "31512", "SCANS": "31512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000590000-6188ee5a88336041bf7a"}, "peaks": [[201.093399, 154.0], [311.1604, 154.0], [313.109314, 154.0], [315.154694, 154.0], [343.194489, 154.0], [375.183289, 154.0], [493.135498, 154.0], [493.140015, 231.0], [493.167206, 231.0], [493.1763, 384.0], [493.183105, 231.0], [493.187592, 154.0], [493.198914, 154.0], [493.203491, 307.0], [493.208008, 307.0], [493.212585, 154.0], [493.214813, 154.0], [493.219299, 307.0], [495.127014, 154.0], [495.140686, 154.0], [495.147491, 154.0], [495.149689, 154.0], [495.170197, 154.0], [495.186096, 384.0], [495.190613, 307.0], [495.192902, 307.0], [495.19519, 307.0], [495.199707, 154.0], [495.201996, 154.0], [495.21109, 154.0], [495.224701, 231.0], [507.146912, 231.0], [539.108093, 231.0], [539.117615, 231.0], [539.124573, 384.0], [539.129395, 538.0], [539.136475, 615.0], [539.143616, 692.0], [539.145996, 692.0], [539.150696, 461.0], [539.157776, 461.0], [539.167297, 231.0], [539.172119, 461.0], [539.179077, 999.0], [539.186279, 615.0], [539.19342, 538.0], [539.19812, 768.0], [539.2052, 231.0], [539.214722, 692.0], [539.231323, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 903.62 Da; putative annotation: N/A; putative formula: C48H90NO12P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1082.680000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_60_22:scan:7095", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353052", "EXTRACTSCAN": "31513", "SCANS": "31513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikl-3900000000-acd96c8df9e8f514c9ea"}, "peaks": [[82.553001, 57.0], [83.012398, 122.0], [85.028297, 128.0], [89.023003, 779.0], [92.926804, 126.0], [93.506104, 76.0], [94.923698, 101.0], [95.012398, 92.0], [101.023201, 940.0], [107.230103, 60.0], [113.0233, 999.0], [114.995201, 72.0], [119.033897, 429.0], [131.034103, 371.0], [139.695099, 60.0], [141.453094, 71.0], [143.034195, 101.0], [149.044693, 313.0], [161.044693, 148.0], [177.832001, 66.0], [179.054993, 124.0], [185.873505, 68.0], [191.055695, 596.0], [201.815308, 67.0], [233.066299, 96.0], [240.368698, 73.0], [255.2332, 130.0], [293.275787, 73.0], [304.147491, 80.0], [318.540497, 61.0], [351.459106, 69.0], [590.55481, 78.0], [607.957581, 70.0], [739.626221, 78.0], [751.222473, 84.0], [877.978027, 81.0], [1025.731567, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 201.0645 Da; putative annotation: N/A; putative formula: C9H15NS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_97_T10_NEG:scan:3823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353053", "EXTRACTSCAN": "31514", "SCANS": "31514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ml-8941000000-5726b7c75c2542392b00"}, "peaks": [[71.012398, 306.0], [71.012901, 558.0], [71.013496, 755.0], [71.014099, 597.0], [71.014603, 337.0], [84.012299, 152.0], [84.013, 258.0], [84.013802, 306.0], [84.014503, 260.0], [84.015198, 155.0], [85.027802, 156.0], [85.028503, 345.0], [85.029198, 521.0], [85.029999, 454.0], [85.030701, 201.0], [87.009201, 153.0], [98.027901, 208.0], [98.028801, 290.0], [98.0298, 288.0], [98.030701, 204.0], [101.024696, 148.0], [114.021896, 412.0], [114.023003, 742.0], [114.0242, 999.0], [114.025299, 799.0], [114.026497, 460.0], [114.027603, 148.0], [126.0233, 202.0], [126.024696, 214.0], [126.026001, 162.0], [128.036896, 241.0], [128.0383, 462.0], [128.039703, 678.0], [128.041, 630.0], [128.042404, 387.0], [128.043793, 162.0], [200.062195, 156.0], [204.055206, 154.0], [260.080688, 200.0], [260.084595, 209.0], [260.088593, 158.0], [290.084015, 303.0], [290.088715, 556.0], [290.093414, 724.0], [290.098114, 561.0], [290.102814, 328.0], [350.104401, 200.0], [350.110596, 458.0], [350.116791, 500.0], [350.122986, 319.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 53.0151 Da; putative annotation: N/A; putative formula: H-1N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:1851", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353054", "EXTRACTSCAN": "31515", "SCANS": "31515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9700000000-1e6de4ab47539ebdcfda"}, "peaks": [[52.000198, 164.0], [56.2948, 148.0], [59.013802, 999.0], [63.8265, 188.0], [71.013901, 385.0], [78.958603, 222.0], [80.2463, 182.0], [84.239899, 208.0], [85.029602, 242.0], [89.024597, 312.0], [90.974503, 204.0], [91.907204, 251.0], [96.969597, 216.0], [101.024696, 355.0], [111.728798, 222.0], [119.035004, 208.0], [123.045197, 371.0], [127.722298, 240.0], [137.024597, 224.0], [148.749802, 190.0], [161.025101, 295.0], [164.8134, 227.0], [179.035294, 280.0], [185.116898, 230.0], [190.228699, 227.0], [209.082306, 342.0], [366.125214, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(4-Hydroxyphenyl)-2-methylaminoethanone (delta mass: 19.0304 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_0_3_neg:scan:2362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353055", "EXTRACTSCAN": "31516", "SCANS": "31516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0900000000-5e1ddcc339182a155865"}, "peaks": [[57.1772, 28.0], [69.411697, 33.0], [72.217201, 29.0], [75.2686, 14.0], [83.132401, 11.0], [84.081398, 16.0], [86.988503, 35.0], [94.019798, 12.0], [95.151398, 95.0], [96.078499, 41.0], [98.097099, 38.0], [99.503304, 11.0], [101.152603, 331.0], [107.041801, 25.0], [109.251701, 36.0], [110.067299, 21.0], [112.119499, 11.0], [112.947197, 119.0], [114.000603, 23.0], [121.084396, 114.0], [123.068001, 102.0], [123.984398, 11.0], [125.071503, 96.0], [126.010201, 19.0], [127.043701, 64.0], [130.930603, 14.0], [133.025299, 16.0], [137.232605, 13.0], [138.193405, 56.0], [139.054703, 999.0], [140.046097, 138.0], [141.171204, 53.0], [142.008102, 63.0], [151.178299, 33.0], [153.138397, 43.0], [154.3246, 60.0], [155.140396, 53.0], [156.116501, 57.0], [164.066696, 65.0], [165.062393, 619.0], [166.056702, 148.0], [168.051407, 61.0], [169.065903, 22.0], [183.1875, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Carnosine - 40.0 eV (delta mass: 213.0269 Da; putative annotation: N/A; putative formula: C8H7NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:3592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353056", "EXTRACTSCAN": "31517", "SCANS": "31517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9320000000-bac7cafe76a8db1789f5"}, "peaks": [[59.011902, 999.0], [61.983799, 87.0], [71.0187, 101.0], [85.0298, 203.0], [89.021698, 203.0], [95.010597, 87.0], [96.960197, 87.0], [113.023499, 203.0], [119.032799, 101.0], [128.036407, 101.0], [128.942902, 87.0], [142.963501, 101.0], [198.014404, 87.0], [210.991806, 87.0], [217.003098, 87.0], [230.022202, 87.0], [269.919098, 87.0], [272.06839, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 676.2103 Da; putative annotation: N/A; putative formula: C36H32N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1017.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:2248", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353057", "EXTRACTSCAN": "31518", "SCANS": "31518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w90-0900000003-3a6185cdeba8f7b4be29"}, "peaks": [[89.024101, 229.0], [101.024399, 999.0], [112.986, 166.0], [113.0243, 175.0], [125.981003, 146.0], [143.034897, 244.0], [161.045593, 554.0], [179.055893, 209.0], [233.164307, 137.0], [239.842499, 139.0], [323.1008, 162.0], [949.976318, 171.0], [971.299072, 767.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-SORBOSE (delta mass: 342.2036 Da; putative annotation: N/A; putative formula: C22H32O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_10RZM_BESC-133-Corv-RZM_1_Rg70to1050-CE102040-rhizo-S1_Run375:scan:1169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353058", "EXTRACTSCAN": "31519", "SCANS": "31519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-5301920000-b3f987d0985a4795c313"}, "peaks": [[54.0448, 11.0], [59.013199, 150.0], [66.595802, 15.0], [69.166603, 15.0], [71.013397, 137.0], [73.029099, 67.0], [79.896004, 14.0], [83.013397, 42.0], [85.028801, 67.0], [89.0243, 22.0], [91.6922, 18.0], [99.008598, 19.0], [101.0243, 180.0], [103.199699, 12.0], [113.024498, 74.0], [161.045502, 112.0], [239.360703, 16.0], [315.181488, 182.0], [461.239197, 999.0], [521.259277, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 616.3973 Da; putative annotation: Massbank:PR305317 Echinocystic acid-3-O-glucoside; putative formula: C36H56O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.443000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:3470", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353059", "EXTRACTSCAN": "31520", "SCANS": "31520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014r-9200000400-414d375ab9353206f716"}, "peaks": [[71.012199, 458.0], [73.028, 30.0], [74.070702, 28.0], [75.007103, 365.0], [82.952797, 36.0], [85.027802, 362.0], [87.007202, 76.0], [89.022797, 398.0], [95.012199, 96.0], [99.007202, 432.0], [100.261803, 33.0], [100.699898, 37.0], [101.022903, 93.0], [110.956497, 35.0], [113.022797, 314.0], [131.033997, 61.0], [157.013397, 74.0], [278.521301, 33.0], [355.5383, 35.0], [612.360779, 38.0], [745.160217, 36.0], [765.443176, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 204.1363 Da; putative annotation: N/A; putative formula: C10H20O4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5C_neg:scan:1055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353060", "EXTRACTSCAN": "31521", "SCANS": "31521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2439000000-b03e51b5e95cd19ab902"}, "peaks": [[57.033699, 64.0], [59.012901, 99.0], [68.994797, 95.0], [71.516403, 42.0], [72.991699, 45.0], [85.027802, 48.0], [87.007797, 67.0], [92.6241, 42.0], [97.028603, 45.0], [109.028297, 105.0], [112.984299, 210.0], [117.033798, 70.0], [123.079803, 45.0], [135.044403, 64.0], [136.0159, 77.0], [137.024399, 47.0], [151.038696, 173.0], [161.024704, 63.0], [163.040207, 42.0], [163.074707, 56.0], [175.039093, 45.0], [179.034607, 70.0], [189.054993, 50.0], [190.062698, 48.0], [191.070999, 60.0], [203.105606, 49.0], [221.814499, 93.0], [221.836105, 65.0], [244.925598, 43.0], [258.306, 46.0], [261.114014, 46.0], [261.149109, 124.0], [267.066406, 54.0], [279.069611, 48.0], [282.094604, 41.0], [285.148804, 42.0], [294.089508, 61.0], [297.113007, 102.0], [303.281799, 57.0], [305.138794, 294.0], [306.142609, 69.0], [307.120605, 64.0], [307.155609, 118.0], [312.100708, 136.0], [313.106506, 60.0], [327.125397, 307.0], [327.18161, 999.0], [328.185608, 229.0], [331.157104, 53.0], [343.119293, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Benzyl-2-methyl-.beta.-alanine (delta mass: 43.0119 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_Z1_S3:scan:882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353061", "EXTRACTSCAN": "31522", "SCANS": "31522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9510000000-6b20dd2beb1665b97b26"}, "peaks": [[59.015099, 124.0], [67.030296, 66.0], [73.0308, 999.0], [80.9664, 290.0], [87.008797, 150.0], [154.067993, 400.0], [155.082504, 201.0], [155.093903, 100.0], [174.1017, 106.0], [175.051804, 213.0], [235.115097, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 152.0473 Da; putative annotation: N/A; putative formula: C8H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:2861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353062", "EXTRACTSCAN": "31523", "SCANS": "31523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9530000000-b698fa8ac4f60ad824f5"}, "peaks": [[55.202499, 86.0], [57.002499, 84.0], [57.0331, 88.0], [57.497299, 84.0], [59.012501, 734.0], [61.032398, 76.0], [71.012398, 615.0], [72.9916, 414.0], [73.028099, 172.0], [73.944901, 90.0], [75.007301, 416.0], [75.037498, 116.0], [75.157204, 83.0], [85.028, 672.0], [87.007202, 292.0], [87.146103, 91.0], [89.022903, 323.0], [91.799301, 535.0], [95.012497, 105.0], [97.610901, 95.0], [99.007301, 386.0], [101.022797, 135.0], [106.036598, 94.0], [113.023102, 772.0], [113.059502, 999.0], [115.002098, 258.0], [117.0186, 95.0], [123.043999, 227.0], [135.043701, 257.0], [151.038498, 116.0], [164.1259, 109.0], [193.018005, 105.0], [196.060104, 111.0], [201.055099, 410.0], [201.113495, 123.0], [229.815704, 103.0], [249.0616, 426.0], [267.072296, 571.0], [274.083801, 131.0], [287.103912, 148.0], [363.237915, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 99.0321 Da; putative annotation: N/A; putative formula: C4H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:4_SBE:scan:239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353063", "EXTRACTSCAN": "31524", "SCANS": "31524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9470000000-29d30eb6fdf47950e366"}, "peaks": [[50.2495, 46.0], [59.012798, 296.0], [61.9874, 64.0], [62.704899, 40.0], [71.012802, 64.0], [77.682701, 49.0], [78.957802, 46.0], [83.012497, 56.0], [83.243301, 52.0], [86.023903, 636.0], [89.023399, 805.0], [98.023003, 50.0], [101.023201, 409.0], [119.033798, 201.0], [128.033798, 100.0], [134.893402, 81.0], [146.045303, 67.0], [183.834106, 82.0], [195.782394, 55.0], [216.878204, 274.0], [224.785294, 113.0], [232.082001, 117.0], [241.922607, 151.0], [250.092606, 79.0], [278.088104, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE (delta mass: 27.9949 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "160.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:750", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353064", "EXTRACTSCAN": "31525", "SCANS": "31525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-0900000000-1cc8eaf8dfead71303a6"}, "peaks": [[104.0485, 297.0], [105.036903, 28.0], [131.035095, 744.0], [132.045502, 96.0], [159.036606, 333.0], [160.023895, 105.0], [160.039993, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 7.0671 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "199.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:202_p8_120min_VC_UR_Claudia_r1_DDA_NEG:scan:818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353065", "EXTRACTSCAN": "31526", "SCANS": "31526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-9500000000-838c8f0300de320f84c7"}, "peaks": [[53.760502, 48.0], [53.771801, 94.0], [53.774601, 102.0], [53.784599, 171.0], [53.789902, 63.0], [53.792999, 99.0], [53.795898, 57.0], [53.7985, 81.0], [53.8013, 171.0], [53.804501, 133.0], [53.8092, 54.0], [53.809898, 54.0], [53.812599, 49.0], [53.815102, 65.0], [53.820702, 108.0], [53.8246, 85.0], [53.833, 93.0], [53.8363, 62.0], [53.839802, 54.0], [53.8451, 73.0], [53.8475, 66.0], [53.852501, 50.0], [53.855499, 52.0], [53.8573, 60.0], [53.8643, 51.0], [53.866798, 51.0], [53.8689, 57.0], [53.875801, 47.0], [69.080498, 90.0], [69.099197, 59.0], [69.103302, 97.0], [69.1092, 64.0], [69.116302, 59.0], [69.122597, 49.0], [69.131699, 56.0], [69.137497, 81.0], [69.153603, 53.0], [85.358101, 94.0], [91.969002, 56.0], [91.993103, 56.0], [92.012199, 54.0], [92.051399, 59.0], [128.481598, 53.0], [137.097, 392.0], [143.106293, 57.0], [155.107407, 999.0], [181.086502, 155.0], [191.970505, 75.0], [192.026199, 61.0], [192.1035, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 617.5338 Da; putative annotation: N/A; putative formula: C46H67NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "796.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray003_MX746019_negLIPIDS_70-070:scan:457", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353066", "EXTRACTSCAN": "31527", "SCANS": "31527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2101000900-68001b373d9126b38e22"}, "peaks": [[59.010502, 221.0], [59.014999, 70.0], [61.9879, 116.0], [72.047401, 95.0], [89.024498, 676.0], [89.031502, 85.0], [94.9244, 79.0], [101.0242, 123.0], [113.023201, 80.0], [119.0345, 223.0], [161.045898, 120.0], [179.056, 124.0], [299.263214, 71.0], [326.270111, 80.0], [339.325806, 162.0], [339.337006, 95.0], [354.29599, 248.0], [354.303894, 196.0], [355.298096, 97.0], [355.308807, 71.0], [360.896088, 81.0], [361.042786, 99.0], [561.556213, 129.0], [566.505981, 79.0], [598.539978, 87.0], [690.273987, 102.0], [696.347229, 109.0], [714.514771, 101.0], [734.15918, 101.0], [735.530273, 72.0], [735.542419, 79.0], [737.575684, 102.0], [760.493713, 81.0], [760.562012, 120.0], [760.588806, 999.0], [760.60321, 792.0], [760.628723, 106.0], [760.647095, 104.0], [761.57251, 83.0], [761.59729, 855.0], [761.621399, 163.0], [762.588684, 190.0], [762.601074, 235.0], [762.615417, 208.0], [763.607788, 72.0], [796.539795, 118.0], [796.565674, 573.0], [796.580994, 351.0], [796.592773, 163.0], [796.60498, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdesmethoxycurcumin (delta mass: 556.3075 Da; putative annotation: N/A; putative formula: C32H41N6OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "863.405000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E10_GE10_01_8433:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353067", "EXTRACTSCAN": "31528", "SCANS": "31528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bta-0946000130-ee86a5e51698c1b65073"}, "peaks": [[111.079102, 90.0], [113.028503, 83.0], [115.037003, 63.0], [117.029099, 73.0], [118.038803, 65.0], [119.048103, 57.0], [133.245499, 54.0], [137.017899, 54.0], [137.055603, 187.0], [145.025803, 877.0], [149.092606, 47.0], [161.547394, 59.0], [163.037796, 236.0], [171.097595, 50.0], [176.045105, 71.0], [184.725006, 76.0], [203.100998, 54.0], [205.045593, 341.0], [213.112595, 50.0], [214.098602, 46.0], [227.093597, 62.0], [230.126007, 53.0], [235.050797, 80.0], [250.136902, 47.0], [265.070587, 262.0], [299.164886, 75.0], [305.063812, 66.0], [306.1604, 55.0], [307.082794, 999.0], [341.183594, 47.0], [348.99939, 63.0], [377.177307, 50.0], [383.183105, 88.0], [394.174286, 98.0], [479.26239, 77.0], [480.249298, 111.0], [537.293396, 50.0], [555.293213, 108.0], [631.246582, 68.0], [657.314697, 50.0], [689.305725, 57.0], [704.283081, 59.0], [714.191589, 40.0], [743.338318, 174.0], [761.381775, 56.0], [785.358215, 91.0], [803.362305, 262.0], [804.354797, 43.0], [845.38031, 154.0], [863.3797, 455.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Methylnaphthalen-2-ol (delta mass: 45.006 Da; putative annotation: N/A; putative formula: CH3NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:5562", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353068", "EXTRACTSCAN": "31529", "SCANS": "31529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-3910000000-4c0616ac8128597b5fbb"}, "peaks": [[57.033901, 21.0], [57.0481, 22.0], [59.0131, 53.0], [60.051102, 21.0], [61.910801, 21.0], [62.692902, 21.0], [71.013199, 24.0], [72.044701, 617.0], [73.048203, 25.0], [78.105202, 31.0], [79.570999, 25.0], [84.009003, 29.0], [85.029198, 41.0], [88.039902, 421.0], [94.336304, 28.0], [99.936798, 54.0], [100.050903, 30.0], [102.055901, 59.0], [111.226997, 28.0], [112.076897, 70.0], [113.952599, 104.0], [114.0923, 44.0], [115.931702, 123.0], [116.035301, 196.0], [116.939697, 176.0], [123.453003, 25.0], [125.024101, 32.0], [127.931702, 31.0], [128.071701, 56.0], [130.087296, 58.0], [140.071701, 118.0], [141.055695, 51.0], [156.066406, 999.0], [157.070297, 73.0], [157.087204, 31.0], [157.942596, 102.0], [158.082001, 161.0], [164.588699, 26.0], [168.235703, 27.0], [174.076904, 529.0], [174.083694, 43.0], [175.080902, 80.0], [176.820099, 27.0], [185.081802, 57.0], [202.071899, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 776.4373 Da; putative annotation: N/A; putative formula: C42H64O13)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "957.509000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:Hyp2:scan:3718", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353069", "EXTRACTSCAN": "31530", "SCANS": "31530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6820000009-a8b98727206e97296aba"}, "peaks": [[71.012703, 93.0], [75.007301, 69.0], [80.932198, 12.0], [85.027802, 203.0], [86.229301, 14.0], [87.007599, 22.0], [89.023499, 142.0], [92.662598, 61.0], [95.012497, 18.0], [96.170097, 12.0], [99.007797, 84.0], [101.023399, 165.0], [103.038902, 22.0], [106.386902, 23.0], [106.395203, 51.0], [109.875603, 13.0], [113.023499, 103.0], [119.033897, 81.0], [131.033997, 28.0], [132.251602, 15.0], [139.002106, 80.0], [143.033997, 108.0], [149.094803, 14.0], [157.012894, 79.0], [161.0448, 68.0], [163.060303, 187.0], [205.071106, 241.0], [239.788895, 12.0], [247.082397, 26.0], [269.614105, 14.0], [523.999573, 14.0], [537.437622, 14.0], [631.379028, 116.0], [749.439514, 26.0], [856.619385, 15.0], [895.513123, 56.0], [939.488525, 55.0], [957.522827, 999.0], [957.719788, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 72.0181 Da; putative annotation: N/A; putative formula: C3H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2481:scan:4116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353070", "EXTRACTSCAN": "31531", "SCANS": "31531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0201022900-af55306f3b0afc412a30"}, "peaks": [[59.014198, 185.0], [71.0103, 58.0], [89.0242, 33.0], [97.028503, 136.0], [101.024803, 289.0], [113.021698, 24.0], [143.032303, 55.0], [161.045898, 686.0], [179.059799, 154.0], [221.065002, 85.0], [263.065887, 112.0], [319.13501, 82.0], [323.108887, 124.0], [341.102509, 127.0], [383.115509, 338.0], [390.103302, 182.0], [419.164215, 47.0], [434.145294, 96.0], [503.163513, 232.0], [545.170288, 778.0], [575.151672, 165.0], [596.192627, 56.0], [596.69458, 225.0], [611.17688, 227.0], [617.186218, 171.0], [647.340881, 176.0], [665.197021, 59.0], [677.203186, 180.0], [677.224609, 359.0], [707.225586, 489.0], [707.249817, 122.0], [719.30249, 123.0], [737.173279, 874.0], [737.226624, 312.0], [737.255188, 62.0], [737.282471, 281.0], [737.30011, 406.0], [737.343628, 999.0], [737.365112, 281.0], [737.39502, 843.0], [737.464722, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 58.0052 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081808:20160119_pHILIC___NEG_MSMS_KZ_HD24_B_Cellulomonas_sp_URHD0024______Run113:scan:1094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353071", "EXTRACTSCAN": "31532", "SCANS": "31532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-2910000000-3e914b993e10f3704612"}, "peaks": [[51.776501, 77.0], [57.115101, 73.0], [59.564098, 61.0], [67.154297, 81.0], [67.578903, 76.0], [69.922897, 69.0], [82.0756, 78.0], [82.779297, 69.0], [84.746597, 77.0], [92.1549, 92.0], [92.160202, 82.0], [93.033302, 324.0], [98.967201, 77.0], [104.252998, 77.0], [107.048897, 102.0], [120.044197, 426.0], [123.0438, 128.0], [123.335403, 69.0], [123.979401, 73.0], [128.444107, 82.0], [133.028503, 86.0], [135.044098, 999.0], [136.990097, 131.0], [143.338593, 77.0], [146.060898, 83.0], [162.055206, 765.0], [163.039093, 94.0], [174.055298, 517.0], [222.077103, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 82.0781 Da; putative annotation: N/A; putative formula: C6H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P2_A7_571:scan:1252", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353072", "EXTRACTSCAN": "31533", "SCANS": "31533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ai-7950000000-703278ef8bc86ab8aba4"}, "peaks": [[56.2971, 16.0], [57.033798, 45.0], [59.0103, 26.0], [59.0131, 446.0], [69.033798, 59.0], [71.013199, 154.0], [72.992599, 22.0], [73.028702, 44.0], [76.3927, 18.0], [81.033798, 77.0], [83.049698, 59.0], [85.028702, 53.0], [85.065399, 50.0], [89.023804, 98.0], [93.034203, 32.0], [97.029297, 34.0], [99.081299, 125.0], [108.961899, 19.0], [111.045097, 107.0], [113.097099, 63.0], [117.331802, 18.0], [119.569, 18.0], [125.097099, 118.0], [137.096893, 29.0], [141.091904, 25.0], [143.107803, 161.0], [149.096802, 37.0], [153.091904, 51.0], [155.107407, 146.0], [161.095596, 20.0], [167.107498, 93.0], [171.102097, 94.0], [173.118103, 388.0], [179.107605, 242.0], [191.092499, 51.0], [197.1185, 29.0], [201.113495, 23.0], [233.139099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 14.0161 Da; putative annotation: N/A; putative formula: CH2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "175.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:1320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353073", "EXTRACTSCAN": "31534", "SCANS": "31534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-7900000000-e1eaee271f849139d26a"}, "peaks": [[57.0345, 178.0], [59.013699, 285.0], [69.034698, 183.0], [71.012001, 36.0], [71.014, 515.0], [71.0504, 215.0], [72.993301, 173.0], [73.029602, 241.0], [75.008904, 149.0], [79.957397, 86.0], [80.917, 96.0], [80.965302, 59.0], [81.034599, 72.0], [83.014099, 53.0], [83.0504, 34.0], [85.029602, 290.0], [85.066101, 256.0], [87.005997, 40.0], [87.008904, 659.0], [87.045303, 323.0], [89.024597, 45.0], [91.040199, 34.0], [95.014, 50.0], [95.050301, 39.0], [97.029602, 114.0], [99.008904, 215.0], [99.045303, 117.0], [101.024696, 180.0], [103.040199, 37.0], [111.045303, 94.0], [113.020103, 45.0], [113.024597, 999.0], [113.060997, 760.0], [115.003998, 31.0], [115.040199, 311.0], [116.928902, 45.0], [129.056, 602.0], [129.0923, 398.0], [131.035294, 138.0], [131.061707, 111.0], [131.071503, 78.0], [143.035202, 79.0], [146.961502, 35.0], [157.014694, 89.0], [157.050995, 143.0], [174.905396, 44.0], [175.026703, 147.0], [175.052505, 59.0], [175.061493, 970.0], [175.088303, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 468.1909 Da; putative annotation: N/A; putative formula: C26H24N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.226000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_AEG15_Ac.mi._2-A,3_01_16861:scan:567", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353075", "EXTRACTSCAN": "31536", "SCANS": "31536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-1956100000-d0401bcdbf33cf4d3a9c"}, "peaks": [[52.788601, 102.0], [57.327499, 134.0], [65.143501, 108.0], [96.002403, 111.0], [99.003998, 77.0], [109.038902, 94.0], [109.067802, 94.0], [113.026604, 342.0], [114.038696, 125.0], [119.656197, 97.0], [121.063698, 94.0], [125.0466, 142.0], [131.043793, 108.0], [133.063904, 108.0], [139.085297, 122.0], [143.027496, 151.0], [151.019608, 114.0], [159.025604, 154.0], [161.050003, 268.0], [162.445801, 85.0], [178.995605, 97.0], [179.040802, 100.0], [192.044907, 108.0], [195.057205, 105.0], [196.053101, 88.0], [203.133102, 83.0], [204.8125, 88.0], [206.168503, 108.0], [210.687897, 85.0], [226.193207, 97.0], [231.119507, 85.0], [232.649902, 77.0], [233.074097, 324.0], [239.052704, 83.0], [240.1362, 102.0], [240.816605, 105.0], [246.128204, 105.0], [277.042694, 80.0], [277.103088, 111.0], [279.025696, 91.0], [293.093811, 85.0], [313.166595, 128.0], [323.1185, 77.0], [331.167999, 999.0], [331.345306, 128.0], [332.173492, 359.0], [370.707703, 108.0], [404.138306, 83.0], [412.100006, 88.0], [463.217987, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Hydroxyquinoline-4-carboxylic acid CollisionEnergy:205060 (delta mass: 113.0844 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:41:scan:3359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353076", "EXTRACTSCAN": "31537", "SCANS": "31537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-0962000000-6626cf4c983ea3d8a53f"}, "peaks": [[71.014, 10.0], [88.0411, 12.0], [108.0466, 11.0], [114.057198, 31.0], [116.051598, 999.0], [118.067101, 10.0], [130.087708, 92.0], [132.045502, 17.0], [141.1026, 11.0], [142.087097, 11.0], [144.045197, 12.0], [153.066498, 39.0], [184.132599, 42.0], [185.091599, 33.0], [185.164703, 13.0], [196.061996, 12.0], [223.027405, 11.0], [229.134705, 67.0], [229.154602, 17.0], [239.119095, 102.0], [239.140793, 12.0], [257.130005, 688.0], [300.991211, 16.0], [301.11969, 98.0], [301.204498, 24.0], [301.238312, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 160.073 Da; putative annotation: N/A; putative formula: C7H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353077", "EXTRACTSCAN": "31538", "SCANS": "31538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9500000000-697276ec440bc09e8232"}, "peaks": [[52.8447, 73.0], [57.257, 74.0], [57.625, 93.0], [58.591, 80.0], [59.012501, 552.0], [62.742599, 82.0], [65.392097, 78.0], [65.996498, 93.0], [71.012398, 362.0], [87.006897, 112.0], [89.023003, 999.0], [101.023102, 360.0], [113.023003, 289.0], [119.033501, 407.0], [158.936798, 89.0], [161.022903, 136.0], [163.059906, 142.0], [181.568405, 107.0], [245.026703, 98.0], [300.172791, 102.0], [300.4841, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCURONIC ACID (delta mass: 112.0529 Da; putative annotation: N/A; putative formula: C6H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_10-01:scan:142", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353078", "EXTRACTSCAN": "31539", "SCANS": "31539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rj-8900000000-85b24bc6d38cd2c17b3c"}, "peaks": [[57.034, 78.0], [59.013302, 311.0], [71.013496, 393.0], [72.992699, 238.0], [73.029099, 194.0], [74.024399, 333.0], [75.0084, 121.0], [78.958702, 708.0], [80.964897, 268.0], [85.029297, 402.0], [87.008598, 420.0], [89.0242, 416.0], [94.0298, 190.0], [96.959999, 351.0], [96.969498, 605.0], [97.029602, 115.0], [99.008698, 84.0], [99.045097, 145.0], [100.040298, 77.0], [101.024399, 251.0], [105.019402, 79.0], [108.045601, 109.0], [110.985397, 999.0], [111.008904, 110.0], [111.045502, 103.0], [112.040398, 88.0], [113.024597, 304.0], [115.003899, 154.0], [115.040398, 88.0], [117.019402, 244.0], [125.024597, 89.0], [125.035698, 110.0], [126.056198, 95.0], [127.040298, 125.0], [128.0354, 362.0], [128.071899, 80.0], [129.019501, 115.0], [131.035095, 294.0], [139.0401, 122.0], [143.035202, 158.0], [144.066696, 95.0], [151.026199, 308.0], [152.986404, 459.0], [161.045593, 95.0], [167.035294, 79.0], [174.041, 78.0], [174.077301, 204.0], [186.125107, 85.0], [200.140793, 85.0], [305.088593, 161.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 32.0416 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "401.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F2_neg_1:scan:1240", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353079", "EXTRACTSCAN": "31540", "SCANS": "31540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-7910200000-6267c2833c073e32e037"}, "peaks": [[57.033699, 296.0], [59.013, 470.0], [71.012901, 261.0], [72.992104, 626.0], [73.028702, 522.0], [75.007797, 281.0], [79.956398, 290.0], [80.964104, 477.0], [85.028397, 325.0], [87.007698, 631.0], [87.043999, 161.0], [95.049004, 194.0], [97.028702, 151.0], [99.044197, 249.0], [101.023903, 194.0], [109.028397, 200.0], [111.0075, 153.0], [111.044197, 262.0], [113.023598, 242.0], [123.043999, 284.0], [125.024002, 170.0], [125.059998, 221.0], [127.039398, 174.0], [133.064804, 173.0], [135.044693, 150.0], [135.080795, 176.0], [137.060196, 344.0], [139.0392, 221.0], [147.080704, 188.0], [149.060394, 158.0], [149.095993, 208.0], [151.075806, 268.0], [161.059799, 171.0], [163.075897, 189.0], [165.054703, 250.0], [167.070694, 199.0], [175.075897, 184.0], [177.091003, 279.0], [179.070908, 153.0], [179.107803, 197.0], [191.071701, 192.0], [191.107193, 189.0], [193.086807, 237.0], [207.066895, 180.0], [220.021103, 661.0], [321.137299, 187.0], [357.113586, 286.0], [369.075989, 156.0], [401.088409, 936.0], [401.153015, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 360.3241 Da; putative annotation: N/A; putative formula: C22H40N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.359000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Pre:scan:11820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353080", "EXTRACTSCAN": "31541", "SCANS": "31541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zor-6900000000-9b38ddb397e047ea671a"}, "peaks": [[50.071899, 139.0], [53.5592, 126.0], [55.404202, 132.0], [59.013302, 355.0], [69.952003, 159.0], [71.013496, 484.0], [71.426697, 156.0], [73.029099, 392.0], [75.422401, 176.0], [78.958801, 285.0], [85.029198, 304.0], [89.0242, 204.0], [99.008499, 263.0], [101.0243, 999.0], [102.956902, 226.0], [111.045403, 250.0], [112.525101, 158.0], [113.024498, 364.0], [125.024399, 321.0], [130.030807, 196.0], [134.776001, 199.0], [137.024597, 179.0], [142.432404, 187.0], [145.822601, 163.0], [151.248001, 173.0], [169.014893, 490.0], [173.4422, 183.0], [176.867004, 178.0], [181.087997, 179.0], [193.034393, 177.0], [292.747986, 190.0], [433.791595, 215.0], [463.285095, 195.0], [507.353912, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 100.1045 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1271", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353081", "EXTRACTSCAN": "31542", "SCANS": "31542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-9720200000-390443a67c1d7ef30dba"}, "peaks": [[57.033798, 174.0], [59.012798, 404.0], [71.012802, 372.0], [71.049301, 136.0], [72.992203, 698.0], [73.028297, 360.0], [75.007698, 596.0], [83.048897, 231.0], [85.028503, 344.0], [87.0075, 374.0], [87.043999, 145.0], [95.049103, 130.0], [96.3265, 131.0], [97.028503, 261.0], [99.007698, 187.0], [99.044098, 247.0], [101.023102, 149.0], [107.0494, 291.0], [108.960297, 125.0], [109.028503, 134.0], [109.064201, 153.0], [111.008598, 131.0], [111.0439, 217.0], [113.023003, 238.0], [115.0392, 227.0], [115.991203, 143.0], [116.927902, 198.0], [117.108002, 166.0], [123.044403, 251.0], [135.044495, 178.0], [139.038895, 163.0], [143.410202, 126.0], [149.060104, 221.0], [151.039001, 166.0], [152.071793, 138.0], [153.054901, 155.0], [161.301804, 136.0], [163.077103, 163.0], [175.076096, 132.0], [191.071106, 174.0], [203.072205, 167.0], [203.105103, 145.0], [217.087906, 211.0], [225.744507, 264.0], [225.766998, 191.0], [231.067093, 170.0], [319.115997, 125.0], [445.51709, 152.0], [469.173889, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 75.0215 Da; putative annotation: N/A; putative formula: C4HN3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:6078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353082", "EXTRACTSCAN": "31543", "SCANS": "31543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rk9-9503100000-035890aa79e7130bbfab"}, "peaks": [[53.361698, 120.0], [57.034, 132.0], [59.012901, 999.0], [61.987301, 281.0], [66.7864, 121.0], [71.012802, 274.0], [73.028603, 120.0], [74.023598, 150.0], [87.007896, 126.0], [89.023598, 407.0], [101.023499, 353.0], [107.766197, 98.0], [114.055496, 130.0], [125.023697, 124.0], [128.0345, 409.0], [130.085693, 231.0], [143.033707, 128.0], [145.061203, 149.0], [171.077499, 165.0], [222.099792, 143.0], [295.178711, 152.0], [351.129913, 379.0], [369.139587, 720.0], [413.204803, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 401.3361 Da; putative annotation: N/A; putative formula: C20H43N5O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.364000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:LW3_B2_NEG:scan:7200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353083", "EXTRACTSCAN": "31544", "SCANS": "31544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0200090000-fbc0befcd228809c412e"}, "peaks": [[58.597301, 52.0], [64.676498, 14.0], [96.388496, 17.0], [111.009003, 86.0], [124.0168, 108.0], [152.011703, 185.0], [509.365204, 30.0], [514.121521, 13.0], [527.271484, 37.0], [527.373474, 999.0], [527.477783, 16.0], [571.368103, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SEROTONIN (delta mass: 114.0181 Da; putative annotation: N/A; putative formula: C2H2N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_503:scan:7301", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353084", "EXTRACTSCAN": "31545", "SCANS": "31545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3910000000-ddb26954df4eedd82182"}, "peaks": [[50.4688, 81.0], [59.013302, 314.0], [86.235397, 113.0], [119.049797, 123.0], [131.016006, 100.0], [132.373001, 113.0], [167.511002, 94.0], [175.113098, 999.0], [191.258194, 95.0], [235.833893, 90.0], [280.618988, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 7.0459 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Final:scan:8399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353085", "EXTRACTSCAN": "31546", "SCANS": "31546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9501000000-38c7c51afb77ced0dd6e"}, "peaks": [[53.536098, 64.0], [59.013199, 999.0], [60.2868, 54.0], [64.6679, 53.0], [67.907204, 60.0], [71.013298, 308.0], [73.029099, 62.0], [76.700996, 60.0], [76.982697, 62.0], [78.328201, 58.0], [80.194199, 59.0], [81.523003, 71.0], [85.029099, 65.0], [85.065498, 93.0], [85.663498, 68.0], [86.187202, 61.0], [87.551498, 68.0], [89.024101, 316.0], [91.913101, 134.0], [92.770203, 79.0], [95.6726, 72.0], [96.126198, 68.0], [96.444702, 64.0], [98.582001, 58.0], [101.0242, 327.0], [111.095001, 76.0], [113.024597, 162.0], [115.884598, 74.0], [119.035103, 149.0], [122.427597, 65.0], [125.024597, 182.0], [126.774002, 63.0], [143.664795, 69.0], [155.107697, 80.0], [165.128601, 79.0], [169.014404, 164.0], [174.955795, 115.0], [199.098007, 155.0], [265.208801, 79.0], [271.083405, 175.0], [291.050598, 73.0], [351.530487, 84.0], [361.597809, 80.0], [364.126007, 74.0], [389.182098, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-His (delta mass: 27.995 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:608", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353086", "EXTRACTSCAN": "31547", "SCANS": "31547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-1920000000-6d27de785f38613fee1d"}, "peaks": [[67.028702, 20.0], [72.007698, 14.0], [80.963699, 35.0], [81.044502, 218.0], [86.971199, 14.0], [91.8004, 18.0], [93.044601, 196.0], [98.060303, 11.0], [108.055199, 17.0], [109.039497, 14.0], [110.071198, 999.0], [114.055298, 11.0], [115.086502, 494.0], [120.011101, 13.0], [120.054901, 11.0], [125.070999, 103.0], [126.055, 153.0], [131.048294, 19.0], [134.035004, 44.0], [136.050598, 27.0], [137.034698, 96.0], [140.070602, 12.0], [141.065796, 39.0], [143.081604, 209.0], [144.065704, 21.0], [147.107498, 11.0], [154.061295, 956.0], [155.082001, 20.0], [157.097702, 18.0], [171.075897, 11.0], [174.102997, 147.0], [183.077194, 26.0], [195.077103, 19.0], [209.140305, 469.0], [209.160507, 19.0], [218.093094, 150.0], [219.124405, 22.0], [235.119507, 59.0], [237.135605, 102.0], [263.114288, 14.0], [281.125488, 268.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"(2-Oxo-2,3-dihydro-1H-indol-3-yl)acetic acid CollisionEnergy:102040\"\" (delta mass: 15.9953 Da; putative annotation: N/A; putative formula: O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_11-01:scan:242", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353087", "EXTRACTSCAN": "31548", "SCANS": "31548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-3703205dc254ed82acc0"}, "peaks": [[59.013199, 78.0], [71.013397, 61.0], [73.028999, 80.0], [80.835701, 30.0], [83.049797, 41.0], [83.288803, 30.0], [85.029198, 79.0], [87.0084, 32.0], [87.925003, 61.0], [90.985703, 61.0], [91.9132, 54.0], [99.008797, 32.0], [99.045097, 44.0], [101.024399, 96.0], [103.920197, 76.0], [104.928001, 35.0], [105.055801, 30.0], [108.045601, 83.0], [108.1632, 29.0], [115.0037, 129.0], [115.040001, 61.0], [118.066399, 50.0], [118.993202, 170.0], [119.050201, 31.0], [120.045502, 54.0], [127.040199, 39.0], [129.019501, 65.0], [133.050598, 35.0], [135.012207, 33.0], [143.071594, 39.0], [144.045593, 548.0], [145.049896, 76.0], [147.045395, 81.0], [160.040497, 535.0], [161.028397, 45.0], [161.045197, 111.0], [162.056198, 999.0], [162.983093, 448.0], [163.051605, 32.0], [163.059692, 123.0], [163.076004, 50.0], [164.071793, 93.0], [166.178101, 30.0], [187.097504, 37.0], [188.035706, 109.0], [190.0513, 136.0], [205.018204, 83.0], [205.072006, 55.0], [205.108307, 57.0], [206.046097, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 311.1993 Da; putative annotation: N/A; putative formula: C19H25N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.335000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample2_1332_SN_500ML_2NEG2:scan:4363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353088", "EXTRACTSCAN": "31549", "SCANS": "31549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7293100000-eb62413d722e100059a2"}, "peaks": [[50.646801, 136.0], [59.012901, 375.0], [59.369099, 125.0], [61.273998, 126.0], [71.012901, 406.0], [89.023399, 347.0], [101.023697, 382.0], [113.023201, 184.0], [224.933197, 225.0], [247.776596, 139.0], [249.186005, 999.0], [261.917511, 125.0], [268.609985, 143.0], [276.969788, 146.0], [382.127014, 172.0], [397.13681, 421.0], [415.147308, 231.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 20.0258 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "183.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_D1_26:scan:318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353089", "EXTRACTSCAN": "31550", "SCANS": "31550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053u-9500000000-a707898ad8529d2c2ef6"}, "peaks": [[50.417801, 32.0], [52.4062, 38.0], [53.6012, 41.0], [55.018299, 63.0], [55.122398, 34.0], [59.013302, 743.0], [60.016399, 38.0], [61.017502, 173.0], [61.200199, 34.0], [65.2528, 37.0], [66.514397, 41.0], [67.048103, 37.0], [68.995102, 266.0], [69.3293, 38.0], [71.013397, 484.0], [72.373703, 41.0], [73.0177, 179.0], [73.0289, 105.0], [75.033401, 62.0], [77.986298, 41.0], [85.029297, 44.0], [89.024101, 357.0], [91.028503, 206.0], [91.039902, 496.0], [94.044197, 45.0], [94.281898, 42.0], [101.024399, 272.0], [103.028801, 163.0], [108.7789, 41.0], [112.985703, 266.0], [122.969498, 69.0], [140.647202, 43.0], [146.868805, 181.0], [148.865601, 134.0], [163.061401, 157.0], [182.857605, 61.0], [182.993805, 60.0], [183.076202, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 260.1058 Da; putative annotation: N/A; putative formula: C16H20O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353090", "EXTRACTSCAN": "31551", "SCANS": "31551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-8930100000-251248deff36aaf8cef4"}, "peaks": [[57.0336, 255.0], [59.012901, 556.0], [69.0336, 242.0], [71.013, 359.0], [72.992302, 663.0], [73.028503, 767.0], [75.007797, 472.0], [83.012802, 321.0], [85.028702, 309.0], [87.007797, 493.0], [95.013, 170.0], [95.0494, 226.0], [97.028702, 516.0], [99.007698, 272.0], [99.044197, 330.0], [101.0233, 321.0], [107.049103, 270.0], [109.028603, 281.0], [111.007599, 232.0], [111.044403, 349.0], [112.984703, 200.0], [113.023399, 345.0], [115.039597, 191.0], [115.919502, 212.0], [116.927803, 314.0], [121.064903, 242.0], [123.044296, 351.0], [125.023697, 170.0], [125.059196, 216.0], [129.018295, 173.0], [135.080902, 233.0], [137.060394, 197.0], [139.0392, 250.0], [149.059692, 250.0], [151.075806, 227.0], [153.055298, 228.0], [161.060501, 171.0], [163.076508, 170.0], [165.055206, 264.0], [167.070297, 163.0], [187.075607, 211.0], [201.091797, 197.0], [203.071304, 173.0], [205.086502, 199.0], [215.070099, 174.0], [215.107895, 169.0], [218.814194, 999.0], [257.120789, 173.0], [259.097687, 190.0], [497.172485, 837.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)heptan-3-one (delta mass: 63.9626 Da; putative annotation: N/A; putative formula: H2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_58NEG:scan:4760", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353091", "EXTRACTSCAN": "31552", "SCANS": "31552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4569000000-cd1f3e86b4e53e3b276c"}, "peaks": [[59.179199, 72.0], [69.019302, 86.0], [75.914902, 69.0], [79.957298, 199.0], [80.965202, 93.0], [87.291702, 83.0], [93.007599, 70.0], [96.009399, 84.0], [98.955002, 89.0], [102.583603, 71.0], [109.957001, 66.0], [111.213097, 75.0], [118.320297, 67.0], [132.593506, 72.0], [149.061295, 429.0], [163.076904, 173.0], [173.474792, 158.0], [182.473694, 73.0], [221.254501, 74.0], [229.018906, 375.0], [243.034393, 882.0], [313.110107, 203.0], [358.150604, 280.0], [375.174988, 97.0], [393.066101, 257.0], [393.102814, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 404.1696 Da; putative annotation: N/A; putative formula: C19H24N4O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097157_n:scan:799", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353092", "EXTRACTSCAN": "31553", "SCANS": "31553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bc-5940010000-bd039af77af1840ac567"}, "peaks": [[57.427601, 68.0], [59.012299, 297.0], [68.765602, 71.0], [71.012398, 125.0], [73.028, 445.0], [87.645103, 65.0], [89.022903, 145.0], [91.785004, 88.0], [94.667999, 73.0], [101.023003, 132.0], [103.038597, 144.0], [115.038696, 98.0], [123.080399, 155.0], [131.034698, 84.0], [131.9823, 86.0], [143.033997, 80.0], [163.061096, 123.0], [167.070404, 999.0], [185.3134, 84.0], [197.117706, 98.0], [205.072296, 101.0], [234.436005, 79.0], [241.108597, 868.0], [280.948792, 87.0], [303.958191, 77.0], [345.532196, 76.0], [528.898621, 104.0], [567.228821, 237.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 82.0421 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C2:scan:205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353093", "EXTRACTSCAN": "31554", "SCANS": "31554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pwa-8920000000-2d6a561b0ca182770f1f"}, "peaks": [[50.357101, 123.0], [56.257702, 119.0], [57.033901, 163.0], [57.6474, 118.0], [59.013199, 999.0], [71.013199, 182.0], [73.028503, 195.0], [83.049896, 647.0], [87.0448, 308.0], [95.0504, 176.0], [97.029297, 315.0], [99.044998, 157.0], [120.7192, 132.0], [123.081299, 155.0], [133.480392, 156.0], [135.081802, 217.0], [137.429901, 163.0], [153.092499, 645.0], [155.071503, 273.0], [156.779694, 157.0], [171.103302, 539.0], [178.165695, 191.0], [181.056, 181.0], [197.082397, 690.0], [197.228607, 186.0], [199.218399, 170.0], [215.092896, 835.0], [215.129807, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 160.1354 Da; putative annotation: N/A; putative formula: C11H16N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C4_RC4_01_8365:scan:361", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353094", "EXTRACTSCAN": "31555", "SCANS": "31555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003s-0601209000-8de25ffbfea9e438063c"}, "peaks": [[89.023399, 95.0], [113.0233, 89.0], [119.035103, 87.0], [120.039398, 29.0], [125.0252, 131.0], [126.026299, 33.0], [131.032898, 59.0], [137.024902, 27.0], [138.028305, 29.0], [143.034607, 51.0], [149.044693, 64.0], [161.045898, 344.0], [167.035797, 44.0], [179.054794, 494.0], [193.012497, 17.0], [195.068604, 40.0], [221.066803, 80.0], [316.312714, 15.0], [319.729706, 34.0], [320.244507, 33.0], [322.922394, 22.0], [323.084015, 24.0], [341.134613, 33.0], [373.290588, 23.0], [375.313812, 24.0], [383.117188, 178.0], [431.010315, 17.0], [439.322205, 353.0], [449.124908, 12.0], [457.911102, 12.0], [467.140198, 116.0], [472.310211, 11.0], [483.129089, 23.0], [485.152191, 108.0], [486.127502, 20.0], [569.358826, 23.0], [631.349182, 23.0], [631.437378, 27.0], [632.785706, 18.0], [633.368896, 999.0], [633.488892, 12.0], [633.822083, 19.0], [634.369873, 81.0], [640.280396, 72.0], [640.889404, 54.0], [647.204529, 710.0], [648.023621, 48.0], [648.212585, 53.0], [663.278076, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 18.904 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060057:scan:2028", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353095", "EXTRACTSCAN": "31556", "SCANS": "31556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-0950000000-86d6f71a23c5be09931a"}, "peaks": [[100.1455, 26.0], [100.439499, 31.0], [107.883904, 28.0], [107.885803, 27.0], [113.0243, 298.0], [113.703598, 28.0], [116.488197, 29.0], [119.570702, 29.0], [121.9879, 34.0], [124.390099, 32.0], [124.823898, 30.0], [131.454193, 32.0], [131.480103, 34.0], [131.483398, 43.0], [131.501495, 66.0], [131.508408, 133.0], [131.514008, 71.0], [131.518494, 65.0], [131.528595, 146.0], [131.535507, 59.0], [131.554703, 60.0], [131.559204, 25.0], [131.572296, 48.0], [131.578003, 33.0], [131.600601, 38.0], [132.196899, 30.0], [166.202103, 35.0], [170.051895, 29.0], [175.024506, 746.0], [175.076096, 36.0], [191.071198, 37.0], [198.331696, 34.0], [207.066193, 179.0], [209.393097, 29.0], [225.112595, 67.0], [232.877701, 33.0], [235.720596, 29.0], [235.852203, 29.0], [235.912003, 30.0], [239.074203, 999.0], [295.446198, 31.0], [318.189087, 31.0], [329.077301, 34.0], [354.385803, 26.0], [396.211609, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 54.0107 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097057_n:scan:212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353096", "EXTRACTSCAN": "31557", "SCANS": "31557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-6940000000-076bba48d94a16b3a519"}, "peaks": [[56.310902, 83.0], [59.012299, 470.0], [61.691601, 85.0], [68.609596, 85.0], [69.033096, 140.0], [71.012299, 186.0], [72.991501, 240.0], [73.027901, 161.0], [75.007103, 154.0], [83.048698, 379.0], [85.028, 230.0], [87.0075, 176.0], [87.043602, 141.0], [93.496902, 96.0], [95.048698, 118.0], [97.027802, 160.0], [97.064201, 124.0], [99.007301, 138.0], [99.043602, 236.0], [101.0233, 150.0], [111.0439, 162.0], [113.022598, 230.0], [113.059402, 201.0], [115.038696, 404.0], [121.064796, 113.0], [125.0233, 196.0], [125.059196, 149.0], [127.038399, 207.0], [130.086502, 108.0], [139.039001, 284.0], [139.0755, 346.0], [143.033798, 197.0], [145.049896, 154.0], [153.018005, 97.0], [157.049805, 92.0], [157.086304, 164.0], [161.044296, 205.0], [170.996704, 126.0], [183.065506, 275.0], [185.080399, 108.0], [198.991806, 662.0], [201.055603, 118.0], [201.075806, 218.0], [227.055801, 291.0], [245.066696, 673.0], [245.1026, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Labetalol (delta mass: 4.3286 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S097:scan:19885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353097", "EXTRACTSCAN": "31558", "SCANS": "31558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0109000000-05df1262d32791d17a4c"}, "peaks": [[109.030899, 34.0], [113.027, 46.0], [134.072006, 38.0], [149.098404, 119.0], [160.084396, 27.0], [162.025299, 41.0], [175.028198, 100.0], [187.129593, 140.0], [299.184113, 75.0], [309.154999, 153.0], [325.109802, 59.0], [325.126709, 156.0], [325.141205, 117.0], [325.183685, 59.0], [325.202087, 20.0], [326.112091, 88.0], [326.138489, 39.0], [326.160187, 20.0], [326.213287, 60.0], [327.148102, 999.0], [327.180298, 60.0], [327.202087, 20.0], [328.112488, 20.0], [328.150085, 333.0], [329.125397, 39.0], [329.148102, 214.0], [330.129211, 177.0], [331.143005, 39.0], [331.170013, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3-Phenyl-6,7-dihydro-2H-pyrazolo[4,3-c]pyridin-5(4H)-yl)propan-1-one (delta mass: 43.9425 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-3_neg:scan:10796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353098", "EXTRACTSCAN": "31559", "SCANS": "31559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-951fee51fe4f3d97bf90"}, "peaks": [[128.880707, 63.0], [141.070496, 133.0], [146.063293, 101.0], [169.065094, 999.0], [186.063599, 57.0], [254.139099, 134.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 102.1217 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_MOCK_24HRS_4_Lipid_013_NEG_23Nov16_Precious_HSS-T3_A924:scan:7950", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353099", "EXTRACTSCAN": "31560", "SCANS": "31560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0imi-0290000000-90059023d4485069f0b0"}, "peaks": [[59.211102, 36.0], [82.269699, 151.0], [96.161598, 71.0], [99.253899, 97.0], [102.291901, 99.0], [105.190498, 51.0], [113.073196, 28.0], [115.207901, 73.0], [119.309799, 43.0], [129.188705, 74.0], [130.144104, 35.0], [145.158005, 91.0], [152.142502, 66.0], [170.019104, 145.0], [172.255707, 57.0], [173.281799, 56.0], [182.125793, 73.0], [190.152496, 154.0], [196.216003, 99.0], [201.2715, 27.0], [209.274796, 44.0], [210.442093, 184.0], [212.155502, 505.0], [212.951797, 199.0], [214.166306, 537.0], [217.125397, 39.0], [227.116806, 145.0], [228.1772, 999.0], [229.094894, 70.0], [231.024307, 64.0], [236.163605, 171.0], [240.201202, 65.0], [244.464798, 337.0], [245.297501, 220.0], [254.300797, 773.0], [255.497299, 72.0], [256.397186, 118.0], [257.330902, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Val (delta mass: 42.0107 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089480:Sel_WT_20_metabolomics_neg:scan:1059", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353100", "EXTRACTSCAN": "31561", "SCANS": "31561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0910000000-480b4109be693fbe9cfd"}, "peaks": [[58.028801, 45.0], [101.186501, 14.0], [116.070702, 999.0], [116.080597, 18.0], [128.034302, 705.0], [128.045197, 29.0], [157.132996, 17.0], [170.045105, 129.0], [183.112793, 56.0], [201.124496, 22.0], [209.092499, 18.0], [227.103302, 104.0], [227.756699, 17.0], [267.620087, 15.0], [269.113586, 37.0], [287.124603, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 184.1257 Da; putative annotation: N/A; putative formula: C14H16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_52:scan:2845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353101", "EXTRACTSCAN": "31562", "SCANS": "31562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9541000000-2fd0e2a2767e404a4aec"}, "peaks": [[57.034, 766.0], [57.341702, 163.0], [57.624199, 132.0], [59.013401, 999.0], [61.2514, 132.0], [69.034103, 166.0], [71.013199, 212.0], [71.049698, 164.0], [72.9925, 157.0], [73.0289, 489.0], [75.008499, 172.0], [80.800797, 130.0], [83.049797, 183.0], [87.008598, 189.0], [87.0448, 252.0], [96.959801, 195.0], [97.029297, 217.0], [97.065498, 236.0], [99.044601, 224.0], [109.065697, 133.0], [111.044601, 261.0], [116.927696, 158.0], [116.982399, 149.0], [121.065697, 154.0], [123.080803, 178.0], [125.060501, 164.0], [126.904602, 271.0], [135.0802, 173.0], [137.096802, 145.0], [139.075699, 176.0], [147.079697, 162.0], [149.097504, 242.0], [149.915695, 160.0], [163.112198, 146.0], [175.076904, 145.0], [189.128494, 230.0], [201.129807, 160.0], [203.143097, 163.0], [229.160095, 419.0], [231.138794, 188.0], [247.170303, 470.0], [273.153992, 205.0], [273.185913, 283.0], [283.171387, 142.0], [291.126007, 162.0], [291.160614, 397.0], [291.196014, 256.0], [335.148193, 208.0], [335.188599, 307.0], [379.181702, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 73.0954 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1702_Naive_spleen_P79_2_20200815070458:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353102", "EXTRACTSCAN": "31563", "SCANS": "31563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8920000000-ea2a06161a43a4216ed1"}, "peaks": [[50.430599, 112.0], [53.006802, 107.0], [58.894699, 116.0], [69.011497, 106.0], [69.453796, 248.0], [69.457802, 512.0], [85.901001, 116.0], [96.534798, 208.0], [96.540703, 357.0], [98.608902, 118.0], [110.0242, 110.0], [112.223801, 110.0], [146.782394, 116.0], [146.960602, 318.0], [170.032593, 151.0], [181.122803, 338.0], [199.133408, 999.0], [243.124893, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L_DOPA (delta mass: 181.2083 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_3_HILICneg:scan:1088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353103", "EXTRACTSCAN": "31564", "SCANS": "31564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1249000000-727e12fd93ed05009f1b"}, "peaks": [[40.029999, 32.0], [42.023201, 38.0], [42.031399, 108.0], [96.960403, 102.0], [99.082001, 50.0], [122.0364, 30.0], [125.061203, 49.0], [126.0644, 29.0], [131.072006, 30.0], [139.076599, 62.0], [140.0802, 32.0], [179.070999, 32.0], [195.067795, 143.0], [196.071106, 84.0], [223.134903, 48.0], [224.137405, 62.0], [227.056702, 40.0], [229.073502, 47.0], [236.067505, 38.0], [247.133499, 37.0], [248.140305, 40.0], [251.129196, 41.0], [263.129791, 77.0], [264.134399, 155.0], [265.145813, 71.0], [267.12381, 31.0], [269.140411, 51.0], [278.1138, 48.0], [279.119812, 134.0], [282.142395, 39.0], [292.27359, 72.0], [308.056305, 26.0], [309.067108, 54.0], [310.06839, 72.0], [311.170013, 35.0], [316.272888, 317.0], [318.252686, 65.0], [321.0672, 447.0], [334.283112, 118.0], [360.262909, 999.0], [361.203186, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 388.1527 Da; putative annotation: N/A; putative formula: C24H25N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F5_neg_2:scan:2796", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353104", "EXTRACTSCAN": "31565", "SCANS": "31565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9610010000-3efd01263378bb541cc7"}, "peaks": [[57.033699, 259.0], [59.012901, 389.0], [71.012703, 238.0], [72.992203, 655.0], [73.028397, 999.0], [75.007698, 258.0], [78.957802, 216.0], [79.956497, 598.0], [80.964203, 659.0], [83.012802, 197.0], [85.028397, 258.0], [87.007698, 562.0], [87.044098, 250.0], [90.303497, 196.0], [95.049202, 426.0], [97.028702, 341.0], [97.065102, 205.0], [99.008003, 335.0], [99.044197, 394.0], [101.023399, 271.0], [107.048798, 175.0], [109.065002, 245.0], [111.008003, 259.0], [111.0439, 252.0], [113.023598, 218.0], [121.029404, 185.0], [123.044197, 207.0], [125.023499, 348.0], [125.410202, 210.0], [129.018204, 213.0], [135.044403, 284.0], [137.059494, 395.0], [139.039505, 214.0], [145.050201, 172.0], [147.081604, 189.0], [153.055099, 276.0], [163.076508, 229.0], [165.054703, 195.0], [165.090897, 192.0], [167.070496, 210.0], [187.077896, 271.0], [226.039993, 382.0], [229.123901, 178.0], [231.102402, 248.0], [269.115509, 193.0], [285.114014, 200.0], [285.150787, 172.0], [475.188599, 216.0], [507.225098, 229.0], [551.231079, 727.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 134.0735 Da; putative annotation: N/A; putative formula: C9H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S72_neg_2:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353105", "EXTRACTSCAN": "31566", "SCANS": "31566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9624000000-499768b200030f26cc5e"}, "peaks": [[57.033501, 119.0], [59.012901, 288.0], [63.404202, 89.0], [66.597702, 92.0], [71.012604, 197.0], [72.992203, 217.0], [73.028397, 201.0], [73.364899, 79.0], [75.007797, 202.0], [79.9561, 109.0], [80.964104, 348.0], [83.049301, 128.0], [85.028397, 394.0], [85.269302, 81.0], [87.007698, 300.0], [87.044296, 148.0], [96.9589, 115.0], [97.028702, 158.0], [97.065002, 93.0], [99.044098, 137.0], [100.764198, 88.0], [101.023399, 114.0], [111.706802, 76.0], [113.023697, 135.0], [113.059799, 97.0], [115.0392, 102.0], [123.043999, 133.0], [123.080498, 136.0], [125.060097, 139.0], [127.039398, 132.0], [135.044006, 98.0], [135.080093, 114.0], [137.059799, 158.0], [139.0755, 185.0], [151.074905, 103.0], [160.284805, 89.0], [163.076401, 182.0], [165.091202, 129.0], [167.070404, 122.0], [179.071304, 104.0], [181.086502, 111.0], [203.107605, 110.0], [218.718399, 515.0], [223.097794, 94.0], [283.119385, 275.0], [285.550293, 92.0], [327.511688, 98.0], [329.072998, 255.0], [329.121796, 999.0], [329.161499, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 40.0 eV (delta mass: 270.1269 Da; putative annotation: N/A; putative formula: C18H14N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "611.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_13:scan:3595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353106", "EXTRACTSCAN": "31567", "SCANS": "31567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02pi-9810000000-9e5cb588e4b6a39bc575"}, "peaks": [[55.018002, 203.0], [57.033699, 153.0], [59.012901, 274.0], [71.012802, 233.0], [72.992104, 162.0], [73.028603, 999.0], [75.007896, 217.0], [79.956398, 608.0], [80.964203, 959.0], [81.033798, 240.0], [83.049599, 148.0], [85.0289, 141.0], [87.008003, 243.0], [87.044296, 141.0], [95.049599, 141.0], [97.028999, 243.0], [98.000397, 164.0], [99.007896, 316.0], [99.0439, 223.0], [101.023598, 261.0], [107.049202, 191.0], [109.028603, 170.0], [111.007797, 206.0], [111.044197, 240.0], [113.023598, 206.0], [115.920303, 246.0], [116.927902, 423.0], [123.044403, 221.0], [127.039703, 236.0], [133.064896, 140.0], [135.080902, 158.0], [137.060394, 247.0], [139.039703, 328.0], [149.060394, 148.0], [151.039597, 161.0], [151.075394, 163.0], [160.841507, 293.0], [161.061295, 224.0], [163.076004, 144.0], [165.055298, 211.0], [167.070602, 210.0], [179.071106, 146.0], [183.028305, 135.0], [189.092194, 172.0], [191.070602, 165.0], [201.092102, 142.0], [207.067093, 162.0], [219.944199, 533.0], [287.128601, 153.0], [611.206116, 402.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 436.2084 Da; putative annotation: N/A; putative formula: C20H24N10O2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.259000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_RA8_01_3154:scan:276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353107", "EXTRACTSCAN": "31568", "SCANS": "31568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0400090000-15cb397c4d55f60d277c"}, "peaks": [[147.0784, 277.0], [151.041199, 198.0], [172.898499, 193.0], [191.069305, 64.0], [191.094101, 144.0], [288.9422, 184.0], [372.388092, 72.0], [515.273682, 147.0], [531.260315, 148.0], [541.236816, 372.0], [559.251587, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-5-hydroxytryptamine (delta mass: 17.9481 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "235.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P6:scan:18201", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353108", "EXTRACTSCAN": "31569", "SCANS": "31569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-4256ec4eecfdb3d0c148"}, "peaks": [[174.985001, 354.0], [174.987106, 437.0], [175.988998, 999.0], [176.033295, 909.0], [194.666702, 69.0], [217.098206, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTITOL (delta mass: 122.073 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H3:scan:830", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353109", "EXTRACTSCAN": "31570", "SCANS": "31570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-6961000000-3871aee0a7732236669a"}, "peaks": [[53.8256, 85.0], [54.244999, 77.0], [59.013199, 999.0], [63.318901, 93.0], [71.013199, 249.0], [73.029198, 117.0], [75.008202, 150.0], [77.558899, 88.0], [83.013397, 144.0], [85.029198, 130.0], [87.044899, 144.0], [89.0242, 397.0], [99.0448, 264.0], [101.024399, 227.0], [111.081703, 210.0], [113.024902, 123.0], [125.024803, 127.0], [125.060898, 290.0], [126.573097, 106.0], [137.024506, 249.0], [139.077103, 195.0], [143.072006, 111.0], [145.050705, 185.0], [159.102997, 122.0], [171.103104, 232.0], [173.082596, 305.0], [179.1082, 166.0], [185.118393, 772.0], [187.098297, 168.0], [197.118896, 453.0], [199.097504, 250.0], [201.114197, 177.0], [209.080002, 359.0], [223.0979, 275.0], [239.198593, 108.0], [241.108398, 300.0], [253.053299, 145.0], [258.054413, 132.0], [273.075989, 612.0], [285.077301, 461.0], [285.134888, 350.0], [303.087494, 453.0], [303.146088, 171.0], [303.180603, 291.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 276.2087 Da; putative annotation: N/A; putative formula: C18H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.291000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Pre:scan:13455", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353110", "EXTRACTSCAN": "31571", "SCANS": "31571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-8692200000-fae7fb8d5a7a9c5eebc1"}, "peaks": [[51.608002, 56.0], [59.013, 233.0], [68.186996, 56.0], [69.562401, 60.0], [70.714302, 69.0], [71.0131, 304.0], [72.384102, 55.0], [73.028702, 108.0], [73.387802, 55.0], [73.485397, 63.0], [75.008003, 82.0], [78.3312, 74.0], [85.028999, 104.0], [89.023903, 193.0], [95.013397, 102.0], [101.024101, 100.0], [106.915199, 69.0], [108.2323, 78.0], [110.060997, 75.0], [113.0243, 378.0], [115.728996, 68.0], [118.965897, 69.0], [119.034897, 69.0], [125.024399, 65.0], [135.270798, 71.0], [136.613693, 72.0], [182.550705, 69.0], [183.138901, 72.0], [185.185898, 67.0], [237.179092, 73.0], [239.038498, 72.0], [248.114395, 74.0], [275.202087, 89.0], [279.232697, 999.0], [280.236115, 261.0], [293.097504, 72.0], [293.212402, 85.0], [321.243896, 163.0], [350.677887, 78.0], [393.150391, 85.0], [395.012787, 81.0], [400.65329, 74.0], [419.114105, 84.0], [424.006287, 74.0], [431.170593, 85.0], [447.170288, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE-3-ACETIC ACID (delta mass: 912.8079 Da; putative annotation: N/A; putative formula: C51H100N12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1102.860000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P66:scan:20363", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353111", "EXTRACTSCAN": "31572", "SCANS": "31572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9200000000-5f480fd42225a4a68677"}, "peaks": [[190.058395, 154.0], [577.00769, 154.0], [799.894287, 154.0], [1056.878052, 799.0], [1056.888428, 446.0], [1057.870117, 845.0], [1057.875244, 861.0], [1057.880493, 768.0], [1058.857544, 492.0], [1058.883423, 353.0], [1062.070923, 154.0], [1099.978638, 154.0], [1102.815674, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 64.0437 Da; putative annotation: N/A; putative formula: C4H4N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_YL58:scan:1007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353112", "EXTRACTSCAN": "31573", "SCANS": "31573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9700000000-7319eb07f5567ea92396"}, "peaks": [[57.037899, 25.0], [59.013699, 999.0], [71.013496, 55.0], [81.046097, 133.0], [82.9608, 30.0], [93.0448, 79.0], [108.030998, 256.0], [119.058899, 143.0], [123.057602, 309.0], [141.045593, 331.0], [149.070999, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bio2_000792 CollisionEnergy:102040 (delta mass: 50.0517 Da; putative annotation: N/A; putative formula: C5H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:MOE_Oct2019_neg_6570:scan:7058", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353113", "EXTRACTSCAN": "31574", "SCANS": "31574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1957600000-fe33132107864c6956e0"}, "peaks": [[59.013401, 45.0], [79.9571, 86.0], [80.964996, 103.0], [87.008598, 36.0], [96.960197, 90.0], [99.925797, 25.0], [113.060699, 26.0], [115.920601, 53.0], [116.928299, 36.0], [127.076103, 26.0], [133.029495, 32.0], [134.037292, 492.0], [135.045105, 148.0], [149.060699, 999.0], [210.048203, 30.0], [238.099106, 40.0], [239.107697, 160.0], [267.102692, 881.0], [285.185608, 40.0], [311.183197, 35.0], [311.201996, 49.0], [311.237915, 26.0], [327.2323, 32.0], [329.11911, 34.0], [329.156403, 43.0], [329.174713, 31.0], [329.193207, 34.0], [329.211487, 97.0], [329.248901, 68.0], [337.132996, 63.0], [337.181702, 25.0], [349.109985, 109.0], [349.201508, 45.0], [355.171509, 36.0], [355.192596, 44.0], [355.229401, 94.0], [355.261597, 26.0], [373.109802, 31.0], [373.14621, 71.0], [373.181, 44.0], [373.202393, 84.0], [373.238007, 246.0], [373.269196, 28.0], [399.216888, 57.0], [399.252289, 33.0], [417.101807, 61.0], [417.137787, 157.0], [417.194305, 361.0], [417.22821, 437.0], [417.263702, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 165.0439 Da; putative annotation: N/A; putative formula: C9H3N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F10_ms2_neg:scan:2597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353114", "EXTRACTSCAN": "31575", "SCANS": "31575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-6900000000-379b07a1f75eb4ac3f17"}, "peaks": [[58.005901, 32.0], [59.0135, 239.0], [71.013702, 405.0], [72.017303, 45.0], [72.992996, 103.0], [74.0158, 40.0], [74.024696, 35.0], [78.959099, 777.0], [85.029602, 264.0], [86.032997, 60.0], [87.009102, 33.0], [89.024696, 158.0], [90.028198, 34.0], [92.050903, 312.0], [93.054298, 93.0], [95.014297, 143.0], [96.9701, 459.0], [101.024696, 192.0], [113.024498, 557.0], [114.027496, 137.0], [116.0504, 269.0], [116.071503, 35.0], [117.054398, 132.0], [119.0345, 89.0], [124.077202, 54.0], [128.969696, 60.0], [134.046906, 58.0], [134.060501, 53.0], [135.051193, 34.0], [136.0401, 999.0], [137.043503, 377.0], [138.046494, 34.0], [138.092697, 87.0], [139.0448, 66.0], [139.095993, 156.0], [140.047607, 324.0], [141.053894, 44.0], [150.979904, 118.0], [160.039993, 285.0], [161.043503, 131.0], [173.101196, 38.0], [175.978302, 60.0], [178.050598, 205.0], [179.053497, 91.0], [190.050598, 52.0], [222.064301, 38.0], [223.067307, 75.0], [241.010803, 38.0], [297.068909, 50.0], [298.071289, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carbidopa (delta mass: 98.0382 Da; putative annotation: N/A; putative formula: C5H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix506_neg_CE75:scan:4678", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353115", "EXTRACTSCAN": "31576", "SCANS": "31576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2910000000-c42f69ff0c22524bea44"}, "peaks": [[53.494301, 66.0], [57.900902, 66.0], [58.5919, 76.0], [64.475601, 82.0], [67.769897, 69.0], [73.354897, 80.0], [78.030998, 76.0], [82.937103, 77.0], [93.0345, 97.0], [97.031197, 81.0], [97.914497, 67.0], [108.021896, 119.0], [109.029404, 253.0], [121.029602, 114.0], [122.032501, 105.0], [122.037102, 685.0], [123.044998, 999.0], [124.016602, 78.0], [124.0513, 76.0], [125.779999, 66.0], [135.045105, 390.0], [147.127304, 71.0], [149.060806, 200.0], [154.027298, 239.0], [207.482895, 435.0], [215.397003, 79.0], [307.007812, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 32.9065 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.931000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_185NEG:scan:7898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353116", "EXTRACTSCAN": "31577", "SCANS": "31577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-7900000000-2582a5d2ac6aac39e421"}, "peaks": [[59.025501, 166.0], [59.753101, 188.0], [73.946297, 312.0], [76.416, 156.0], [76.643097, 171.0], [87.925697, 174.0], [88.933502, 173.0], [93.130501, 142.0], [93.389999, 181.0], [96.694298, 171.0], [99.907898, 187.0], [101.941597, 999.0], [117.936501, 437.0], [127.870697, 164.0], [135.045807, 180.0], [145.931503, 335.0], [157.0215, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 54.0103 Da; putative annotation: N/A; putative formula: C3H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:1723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353117", "EXTRACTSCAN": "31578", "SCANS": "31578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9750000000-4a5bbff4aa802c0a00a5"}, "peaks": [[59.0126, 528.0], [65.038399, 73.0], [67.017403, 122.0], [69.033302, 177.0], [71.012604, 135.0], [71.048798, 115.0], [72.991997, 110.0], [73.028198, 210.0], [75.007401, 139.0], [79.955902, 81.0], [80.963997, 128.0], [81.033501, 173.0], [83.012604, 142.0], [83.048897, 508.0], [85.028397, 159.0], [87.0075, 105.0], [87.043701, 91.0], [93.033302, 79.0], [95.049202, 137.0], [97.028397, 246.0], [97.064697, 180.0], [99.044296, 97.0], [107.048897, 268.0], [109.028, 204.0], [109.0644, 143.0], [111.0075, 156.0], [111.0438, 292.0], [115.038902, 107.0], [123.0802, 148.0], [125.023201, 135.0], [125.059196, 137.0], [127.038399, 118.0], [127.075104, 74.0], [153.017395, 142.0], [153.054703, 170.0], [155.032394, 85.0], [167.070496, 103.0], [169.049805, 85.0], [171.0289, 358.0], [185.044403, 111.0], [185.081497, 81.0], [187.060501, 125.0], [203.054398, 127.0], [215.019501, 95.0], [215.055496, 316.0], [229.071106, 118.0], [247.025894, 105.0], [247.059494, 84.0], [247.082397, 999.0], [247.119598, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 662.5239 Da; putative annotation: N/A; putative formula: C40H74N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.580000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:677_SFG-WM_n:scan:6169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353118", "EXTRACTSCAN": "31579", "SCANS": "31579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gwr-5920000000-74509f0151c116669e68"}, "peaks": [[75.993896, 47.0], [78.957802, 112.0], [85.028603, 98.0], [87.0075, 57.0], [89.023399, 999.0], [91.265701, 46.0], [101.0233, 801.0], [102.026703, 109.0], [113.023499, 434.0], [119.033897, 224.0], [131.033997, 58.0], [143.033493, 80.0], [152.994904, 185.0], [161.0448, 142.0], [179.055496, 49.0], [215.799103, 82.0], [215.819305, 71.0], [283.263885, 221.0], [284.266388, 166.0], [305.05249, 55.0], [327.723694, 53.0], [334.283295, 53.0], [419.251404, 56.0], [431.640289, 64.0], [500.24881, 57.0], [633.598816, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 12.0522 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_054:scan:3553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353119", "EXTRACTSCAN": "31580", "SCANS": "31580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9301000000-d77285631544a943ddfe"}, "peaks": [[57.033699, 603.0], [57.039501, 204.0], [59.012798, 999.0], [71.049301, 351.0], [72.992401, 318.0], [73.028503, 424.0], [83.049202, 371.0], [85.0289, 334.0], [87.007599, 814.0], [97.029198, 207.0], [97.065598, 251.0], [99.043503, 200.0], [111.0802, 258.0], [113.0588, 216.0], [123.079399, 205.0], [125.059601, 193.0], [137.097198, 221.0], [139.109802, 293.0], [153.088806, 213.0], [163.110504, 239.0], [177.126495, 310.0], [221.196106, 226.0], [265.177887, 298.0], [323.101807, 175.0], [330.193512, 185.0], [353.180786, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 730.3591 Da; putative annotation: N/A; putative formula: C41H46N8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "911.431000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:1186", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353120", "EXTRACTSCAN": "31581", "SCANS": "31581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-5510000249-6f0bcb50e74452a24a23"}, "peaks": [[68.258102, 114.0], [68.261803, 73.0], [71.012398, 125.0], [75.007797, 45.0], [75.757103, 38.0], [89.023003, 242.0], [101.023003, 206.0], [109.750504, 40.0], [113.023499, 66.0], [119.033699, 130.0], [143.033707, 59.0], [145.874298, 38.0], [163.060394, 87.0], [205.070801, 100.0], [238.520599, 37.0], [259.531189, 41.0], [321.159088, 35.0], [359.605194, 41.0], [421.602295, 45.0], [737.411621, 95.0], [779.42572, 130.0], [830.259521, 45.0], [867.440125, 420.0], [911.429993, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 172.0167 Da; putative annotation: N/A; putative formula: C3H4N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab024_A5M_NEG_MS2_rep1:scan:1739", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353121", "EXTRACTSCAN": "31582", "SCANS": "31582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-9626000000-3d6951ae9752d5d66920"}, "peaks": [[57.034401, 98.0], [59.013699, 442.0], [71.013901, 273.0], [72.993202, 306.0], [73.029602, 220.0], [75.008797, 254.0], [81.034599, 81.0], [83.013901, 112.0], [85.029602, 402.0], [87.008904, 321.0], [89.024498, 157.0], [96.960197, 240.0], [97.029602, 157.0], [99.008904, 199.0], [99.045197, 126.0], [100.040497, 89.0], [101.024498, 223.0], [103.003799, 111.0], [111.008698, 143.0], [111.045303, 87.0], [113.024597, 540.0], [115.0401, 87.0], [121.066101, 92.0], [125.024696, 98.0], [127.040398, 152.0], [129.019394, 116.0], [137.060898, 93.0], [143.035202, 145.0], [149.061203, 95.0], [163.076401, 87.0], [170.046402, 87.0], [189.092499, 187.0], [189.128799, 91.0], [193.072205, 98.0], [207.102997, 85.0], [215.107803, 95.0], [233.082199, 126.0], [233.118805, 138.0], [251.092102, 84.0], [277.105988, 163.0], [295.116211, 122.0], [321.098785, 150.0], [337.151794, 90.0], [339.071594, 144.0], [339.110199, 266.0], [365.085907, 139.0], [383.062012, 423.0], [383.100098, 999.0], [383.124695, 133.0], [383.136292, 200.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 552.2717 Da; putative annotation: N/A; putative formula: C24H44N2O10S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "713.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:11458", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353122", "EXTRACTSCAN": "31583", "SCANS": "31583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-6690000000-dd4140302d8ee8669182"}, "peaks": [[52.116901, 24.0], [52.809299, 24.0], [53.3545, 23.0], [54.226398, 29.0], [54.915001, 23.0], [58.290298, 30.0], [59.0131, 328.0], [71.013199, 129.0], [71.303398, 26.0], [73.0289, 365.0], [83.013397, 189.0], [83.049698, 259.0], [84.918602, 32.0], [85.028999, 46.0], [89.024101, 130.0], [91.236397, 30.0], [91.912903, 33.0], [101.0242, 281.0], [105.082603, 31.0], [112.985497, 63.0], [113.0243, 389.0], [119.034897, 126.0], [131.034897, 30.0], [149.096802, 52.0], [154.833298, 36.0], [161.045502, 96.0], [169.013702, 38.0], [189.091995, 491.0], [190.0952, 94.0], [209.117996, 999.0], [210.121506, 129.0], [233.118103, 421.0], [234.121902, 58.0], [251.128403, 241.0], [252.132202, 62.0], [260.916809, 35.0], [263.12851, 50.0], [263.805603, 34.0], [295.133789, 393.0], [296.13739, 86.0], [352.013092, 33.0], [389.601288, 36.0], [405.481201, 31.0], [410.316589, 35.0], [430.085602, 45.0], [430.17041, 39.0], [532.544617, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 406.127 Da; putative annotation: N/A; putative formula: C20H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_5:scan:2381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353123", "EXTRACTSCAN": "31584", "SCANS": "31584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01e9-9810010000-fd4c186732dd1134376a"}, "peaks": [[57.0336, 203.0], [59.012798, 456.0], [71.012604, 178.0], [72.991997, 308.0], [73.028503, 999.0], [75.007797, 220.0], [78.957901, 168.0], [79.956398, 355.0], [80.964104, 887.0], [81.0336, 212.0], [83.012901, 247.0], [83.048798, 201.0], [85.028397, 236.0], [87.007797, 329.0], [87.043999, 174.0], [94.979897, 164.0], [97.028297, 270.0], [99.007698, 341.0], [99.043999, 242.0], [101.023399, 254.0], [109.028503, 211.0], [111.007698, 339.0], [111.044296, 234.0], [113.023399, 325.0], [115.038803, 157.0], [115.919899, 172.0], [116.927696, 441.0], [123.044098, 242.0], [123.080498, 158.0], [125.023102, 326.0], [125.059799, 162.0], [127.039001, 199.0], [135.044403, 191.0], [137.060303, 246.0], [143.034607, 166.0], [147.080597, 240.0], [149.059998, 199.0], [151.075897, 226.0], [163.075806, 237.0], [165.054901, 246.0], [173.060303, 166.0], [179.070404, 212.0], [185.096603, 217.0], [191.071594, 157.0], [213.093201, 199.0], [225.689697, 193.0], [259.097504, 184.0], [299.129211, 163.0], [535.15863, 194.0], [567.203125, 774.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Methyl-1,3-thiazole-4-carboxylic acid (delta mass: 15.0539 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "157.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_72_T10_NEG:scan:4379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353124", "EXTRACTSCAN": "31585", "SCANS": "31585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-620166bb710588d27687"}, "peaks": [[68.997704, 74.0], [70.029404, 84.0], [70.029999, 76.0], [71.012299, 86.0], [71.012802, 198.0], [71.013397, 252.0], [71.014, 200.0], [71.014503, 93.0], [85.028397, 86.0], [85.029099, 118.0], [85.0299, 115.0], [85.030602, 79.0], [99.006897, 230.0], [99.007797, 406.0], [99.008797, 501.0], [99.009697, 361.0], [99.010597, 195.0], [111.005699, 214.0], [111.006798, 529.0], [111.007896, 870.0], [111.009003, 999.0], [111.010101, 712.0], [111.011299, 392.0], [111.012398, 123.0], [113.034203, 71.0], [113.035301, 101.0], [113.036499, 99.0], [113.058098, 129.0], [113.059196, 283.0], [113.060402, 446.0], [113.061501, 441.0], [113.062698, 276.0], [113.063797, 119.0], [141.999496, 95.0], [142.001099, 140.0], [142.002701, 144.0], [142.004303, 103.0], [157.049301, 95.0], [157.051193, 99.0], [157.053101, 73.0], [157.082901, 79.0], [157.084793, 175.0], [157.0867, 243.0], [157.088501, 196.0], [157.090393, 92.0], [157.1203, 172.0], [157.122101, 297.0], [157.123993, 353.0], [157.1259, 251.0], [157.127701, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 146.0584 Da; putative annotation: N/A; putative formula: C6H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_M_Neg_MS2_rep1:scan:306", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353125", "EXTRACTSCAN": "31586", "SCANS": "31586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3449000000-1e43d505f90bcf8d46dc"}, "peaks": [[59.013, 192.0], [71.013199, 146.0], [72.992203, 79.0], [73.028702, 85.0], [78.958, 132.0], [80.964401, 121.0], [85.028503, 196.0], [87.007698, 147.0], [89.023399, 115.0], [96.959099, 96.0], [97.0289, 73.0], [99.007698, 108.0], [99.044701, 93.0], [101.023598, 291.0], [109.028801, 69.0], [112.039497, 91.0], [113.023697, 214.0], [123.044502, 91.0], [149.060104, 96.0], [161.044998, 75.0], [163.060303, 98.0], [163.076004, 104.0], [174.076202, 165.0], [189.0914, 120.0], [190.086304, 138.0], [193.070999, 103.0], [207.1026, 88.0], [207.1138, 72.0], [215.105896, 66.0], [218.904907, 273.0], [224.876205, 68.0], [233.082397, 134.0], [233.093903, 90.0], [251.091995, 87.0], [251.104904, 100.0], [251.141205, 90.0], [274.576202, 71.0], [277.071899, 94.0], [277.118988, 166.0], [295.080811, 153.0], [295.097107, 87.0], [295.132507, 105.0], [303.36499, 292.0], [321.061493, 79.0], [321.107788, 107.0], [339.036987, 290.0], [339.072205, 999.0], [339.085602, 525.0], [339.1091, 725.0], [339.125885, 553.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 246.0893 Da; putative annotation: N/A; putative formula: C14H14O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353126", "EXTRACTSCAN": "31587", "SCANS": "31587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-8941300000-a3d898c7816280719144"}, "peaks": [[57.0336, 158.0], [59.012798, 375.0], [71.012802, 118.0], [72.992104, 289.0], [73.028503, 352.0], [75.007599, 176.0], [83.049004, 114.0], [85.028198, 180.0], [87.007698, 211.0], [95.049103, 113.0], [97.028702, 196.0], [99.0075, 135.0], [99.043999, 170.0], [101.0233, 164.0], [109.028198, 112.0], [111.007896, 99.0], [111.044197, 135.0], [113.0233, 126.0], [121.064697, 140.0], [123.044098, 150.0], [125.023499, 115.0], [125.059898, 107.0], [135.044296, 108.0], [137.059601, 140.0], [141.054703, 93.0], [149.059799, 119.0], [151.075806, 119.0], [153.054794, 93.0], [161.059799, 109.0], [163.076294, 114.0], [165.055099, 110.0], [175.076004, 106.0], [177.054993, 95.0], [179.071396, 93.0], [187.075104, 123.0], [189.091995, 102.0], [191.070099, 96.0], [201.091599, 142.0], [203.108093, 93.0], [215.108002, 129.0], [217.0867, 102.0], [219.107193, 123.0], [219.137299, 256.0], [231.102005, 110.0], [243.102005, 121.0], [245.081802, 94.0], [257.120514, 95.0], [301.108185, 136.0], [363.149689, 203.0], [439.164093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ciclopirox .beta.-D-glucuronide (delta mass: 70.0093 Da; putative annotation: N/A; putative formula: C2H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_08_T10_NEG:scan:3723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353127", "EXTRACTSCAN": "31588", "SCANS": "31588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-8910000000-90c008aa1e6f8d3b4304"}, "peaks": [[71.012299, 183.0], [71.012901, 326.0], [71.013397, 444.0], [71.014, 367.0], [71.014603, 218.0], [72.992599, 132.0], [72.993202, 123.0], [75.008102, 169.0], [75.008698, 176.0], [75.009399, 115.0], [85.027702, 188.0], [85.028397, 359.0], [85.029198, 528.0], [85.0299, 486.0], [85.030701, 301.0], [85.031403, 129.0], [87.008301, 177.0], [87.009003, 180.0], [87.009804, 116.0], [95.012901, 120.0], [95.013802, 158.0], [95.014702, 125.0], [99.007103, 117.0], [99.008003, 195.0], [99.008904, 231.0], [99.009903, 165.0], [113.021698, 328.0], [113.022797, 656.0], [113.023903, 999.0], [113.025101, 967.0], [113.026199, 612.0], [113.027397, 282.0], [147.043701, 123.0], [147.045395, 145.0], [174.053101, 222.0], [174.055298, 331.0], [174.057404, 308.0], [174.059601, 193.0], [175.024094, 143.0], [175.026306, 131.0], [189.0784, 117.0], [190.097, 148.0], [190.099503, 217.0], [190.102005, 198.0], [190.104401, 121.0], [276.116089, 198.0], [276.120514, 328.0], [276.124786, 383.0], [276.129211, 273.0], [276.133514, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 202.1727 Da; putative annotation: N/A; putative formula: C15H22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_fullscan2_neg:scan:1025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353128", "EXTRACTSCAN": "31589", "SCANS": "31589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-9204000000-eac268e1b9148cdb909d"}, "peaks": [[71.012901, 128.0], [71.013199, 256.0], [71.013496, 391.0], [71.013802, 378.0], [71.014099, 236.0], [71.014297, 103.0], [72.992302, 100.0], [72.992599, 169.0], [72.992897, 209.0], [72.993202, 154.0], [72.9935, 85.0], [75.007599, 121.0], [75.007896, 352.0], [75.008202, 620.0], [75.008499, 840.0], [75.008904, 687.0], [75.009201, 404.0], [75.009499, 135.0], [85.028503, 134.0], [85.0289, 302.0], [85.029297, 486.0], [85.029602, 529.0], [85.029999, 357.0], [85.030403, 181.0], [87.0084, 92.0], [87.008797, 111.0], [87.009102, 81.0], [95.013901, 87.0], [99.008598, 87.0], [113.023003, 121.0], [113.023598, 256.0], [113.0242, 402.0], [113.024696, 413.0], [113.025299, 269.0], [113.025902, 128.0], [193.0345, 86.0], [193.035797, 93.0], [219.137405, 90.0], [219.138901, 128.0], [219.140396, 115.0], [249.1483, 73.0], [249.150208, 95.0], [249.1521, 75.0], [395.196198, 121.0], [395.200012, 398.0], [395.203705, 721.0], [395.207397, 999.0], [395.21109, 835.0], [395.214905, 498.0], [395.218597, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 8.0574 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_008:scan:3937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353129", "EXTRACTSCAN": "31590", "SCANS": "31590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8922000000-99ff17695db1d2e4849a"}, "peaks": [[57.033199, 335.0], [59.012699, 423.0], [71.012802, 91.0], [71.049896, 91.0], [72.992599, 114.0], [73.028801, 175.0], [78.916901, 93.0], [80.9151, 106.0], [83.049103, 114.0], [85.028198, 162.0], [87.007004, 124.0], [87.043999, 102.0], [98.099503, 95.0], [104.464104, 90.0], [106.584, 91.0], [109.064003, 128.0], [121.065102, 100.0], [123.079201, 128.0], [125.023598, 97.0], [137.0952, 999.0], [178.294693, 156.0], [184.193497, 97.0], [189.124405, 116.0], [193.084702, 138.0], [243.175797, 125.0], [261.183899, 360.0], [287.167908, 107.0], [305.215088, 117.0], [341.111389, 93.0], [349.190613, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 979.6722 Da; putative annotation: N/A; putative formula: C54H89N7O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1140.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_62_12:scan:7162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353130", "EXTRACTSCAN": "31591", "SCANS": "31591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1970000000-f856fa6be3b2acdd19d1"}, "peaks": [[79.685097, 37.0], [85.028, 89.0], [91.3601, 39.0], [95.012398, 45.0], [97.028, 54.0], [101.023003, 354.0], [103.240402, 42.0], [113.023102, 488.0], [115.038696, 87.0], [143.034195, 71.0], [143.388107, 47.0], [172.807999, 42.0], [175.060394, 423.0], [224.470901, 42.0], [235.081894, 999.0], [255.233002, 182.0], [291.108185, 51.0], [384.986115, 47.0], [590.551819, 81.0], [650.730286, 46.0], [661.401123, 45.0], [872.669189, 50.0], [902.315613, 49.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 221.0925 Da; putative annotation: N/A; putative formula: C7H16N3O3P)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC03_neg-milk:scan:4850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353131", "EXTRACTSCAN": "31592", "SCANS": "31592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-6950000000-b9836c9348708149142d"}, "peaks": [[41.9981, 54.0], [44.993301, 54.0], [53.038898, 46.0], [55.013901, 54.0], [57.034599, 46.0], [58.003399, 46.0], [59.0117, 427.0], [60.312199, 46.0], [71.013802, 216.0], [73.029404, 270.0], [73.461197, 46.0], [81.031799, 46.0], [82.024101, 54.0], [83.019897, 54.0], [85.026901, 108.0], [86.945198, 46.0], [87.119499, 46.0], [89.019997, 108.0], [97.023499, 270.0], [97.759903, 46.0], [99.165604, 46.0], [99.7332, 46.0], [100.039398, 591.0], [101.020103, 999.0], [101.282997, 46.0], [102.690903, 46.0], [103.1129, 46.0], [105.113297, 46.0], [112.036003, 162.0], [113.023003, 162.0], [119.033798, 270.0], [125.024399, 108.0], [128.035797, 54.0], [142.038406, 54.0], [143.035004, 108.0], [160.059204, 108.0], [161.0457, 162.0], [202.072205, 498.0], [245.090393, 46.0], [248.964706, 46.0], [253.005707, 46.0], [261.59201, 46.0], [261.9263, 46.0], [262.092285, 976.0], [262.235687, 46.0], [263.3862, 46.0], [265.191193, 46.0], [287.109406, 46.0], [363.997314, 46.0], [374.978302, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Mannosamine CollisionEnergy:102040 (delta mass: 702.5803 Da; putative annotation: N/A; putative formula: C45H82OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "922.663000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:6625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353132", "EXTRACTSCAN": "31593", "SCANS": "31593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0i00-2930000000-839477d0f6850fde848c"}, "peaks": [[68.994797, 575.0], [71.012802, 159.0], [83.012497, 60.0], [83.303497, 51.0], [89.023598, 210.0], [100.039299, 688.0], [101.023499, 396.0], [112.039497, 57.0], [112.984596, 999.0], [113.023499, 81.0], [115.919701, 64.0], [118.0849, 43.0], [119.034203, 584.0], [130.991592, 141.0], [142.050095, 136.0], [160.061096, 59.0], [161.045395, 51.0], [187.132599, 74.0], [202.070908, 89.0], [210.149902, 141.0], [218.585999, 255.0], [219.549805, 43.0], [220.082703, 65.0], [228.160202, 116.0], [241.216904, 208.0], [242.219696, 51.0], [255.233093, 232.0], [271.228485, 57.0], [303.286499, 65.0], [436.576294, 47.0], [447.361115, 98.0], [587.615906, 49.0], [693.60199, 56.0], [748.537415, 187.0], [749.551025, 99.0], [801.021912, 51.0], [876.654419, 82.0], [881.816895, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 497.1165 Da; putative annotation: N/A; putative formula: C27H23N5O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096847_n:scan:992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353133", "EXTRACTSCAN": "31594", "SCANS": "31594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zgi-9820221000-73f21212ca5afe55fc4c"}, "peaks": [[52.605801, 113.0], [53.051899, 121.0], [53.7146, 103.0], [55.451199, 126.0], [59.012402, 896.0], [60.913898, 122.0], [71.012398, 633.0], [73.505699, 121.0], [85.028099, 258.0], [89.022903, 437.0], [91.731499, 139.0], [98.594398, 136.0], [101.023102, 644.0], [104.822899, 129.0], [106.678101, 127.0], [113.023102, 216.0], [119.034103, 212.0], [133.290604, 147.0], [138.031006, 312.0], [153.054993, 453.0], [163.038895, 172.0], [197.117905, 498.0], [202.063599, 176.0], [241.108505, 617.0], [404.149689, 214.0], [419.17099, 327.0], [426.133698, 186.0], [441.151611, 271.0], [581.22467, 999.0], [603.207275, 412.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 251.9646 Da; putative annotation: N/A; putative formula: C10H5O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "445.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA2_C18neg:scan:1978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353134", "EXTRACTSCAN": "31595", "SCANS": "31595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-4920000000-c864abf8612089386557"}, "peaks": [[57.033401, 94.0], [59.012501, 357.0], [67.017403, 105.0], [71.012398, 295.0], [72.9916, 140.0], [75.007301, 185.0], [79.955902, 403.0], [85.028099, 444.0], [87.007301, 149.0], [87.0438, 117.0], [89.022903, 116.0], [95.012299, 129.0], [96.958702, 434.0], [97.027901, 88.0], [99.007401, 151.0], [100.002502, 319.0], [103.002197, 71.0], [109.028099, 841.0], [110.033897, 73.0], [113.023003, 662.0], [115.002403, 68.0], [117.018097, 78.0], [118.964699, 108.0], [123.0075, 72.0], [123.055, 68.0], [124.015297, 191.0], [124.039101, 144.0], [125.0233, 221.0], [128.033997, 214.0], [131.033905, 195.0], [139.038803, 494.0], [153.018005, 179.0], [165.018204, 84.0], [165.040894, 219.0], [168.029205, 752.0], [175.024002, 104.0], [179.033997, 138.0], [181.049103, 99.0], [188.985504, 999.0], [193.976807, 70.0], [197.067398, 118.0], [208.010193, 84.0], [210.967896, 80.0], [218.996597, 671.0], [223.987503, 270.0], [248.983398, 183.0], [251.982498, 315.0], [306.988312, 348.0], [314.977203, 82.0], [375.013702, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 248.1611 Da; putative annotation: N/A; putative formula: C9H16N10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_93NEG:scan:5260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353135", "EXTRACTSCAN": "31596", "SCANS": "31596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9732000000-2cefe1f537dd21cfe44f"}, "peaks": [[51.848099, 164.0], [61.988701, 999.0], [64.179703, 156.0], [72.6175, 167.0], [75.950897, 188.0], [78.036499, 163.0], [84.045998, 234.0], [85.029999, 279.0], [95.014503, 206.0], [113.025002, 622.0], [136.832199, 168.0], [137.9319, 171.0], [157.195206, 164.0], [163.136993, 161.0], [173.474503, 262.0], [175.026596, 183.0], [180.589798, 165.0], [181.478394, 251.0], [238.092697, 169.0], [247.135605, 530.0], [260.089294, 178.0], [287.047211, 249.0], [302.373413, 193.0], [325.656708, 168.0], [378.620514, 176.0], [382.185303, 172.0], [423.167297, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 66.0379 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353136", "EXTRACTSCAN": "31597", "SCANS": "31597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9611300000-e610c9babbae983e33cf"}, "peaks": [[57.033501, 93.0], [59.012901, 416.0], [69.0336, 202.0], [71.012802, 262.0], [72.992104, 359.0], [73.028503, 385.0], [75.007599, 617.0], [83.049599, 124.0], [85.028503, 366.0], [87.0075, 273.0], [87.044502, 105.0], [89.0233, 183.0], [93.033798, 120.0], [95.049202, 109.0], [97.028503, 286.0], [99.0075, 123.0], [99.044098, 194.0], [101.023499, 280.0], [109.028702, 206.0], [109.064697, 121.0], [110.023903, 143.0], [111.0075, 107.0], [111.0438, 142.0], [113.023201, 211.0], [113.059402, 98.0], [115.038902, 107.0], [123.044601, 142.0], [125.059799, 208.0], [127.039001, 120.0], [137.059494, 212.0], [138.054901, 125.0], [139.076202, 142.0], [150.055206, 116.0], [151.075699, 118.0], [153.054092, 109.0], [163.075104, 108.0], [201.055298, 137.0], [201.091095, 124.0], [202.171494, 106.0], [215.107605, 112.0], [222.372299, 266.0], [222.398102, 183.0], [331.126312, 131.0], [361.137695, 145.0], [363.111115, 174.0], [363.157715, 194.0], [371.131714, 156.0], [407.099213, 200.0], [407.144989, 999.0], [407.230499, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 161.0385 Da; putative annotation: N/A; putative formula: C11H3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:5_Lab_33_M_Neg_MS2_1_28_07_2021:scan:2487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353137", "EXTRACTSCAN": "31598", "SCANS": "31598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0902000000-72338de72ffa96ae2e58"}, "peaks": [[133.0289, 329.0], [133.0336, 110.0], [134.037094, 497.0], [135.042007, 332.0], [135.044403, 604.0], [135.046707, 442.0], [161.024399, 711.0], [161.026993, 384.0], [161.041306, 55.0], [161.048996, 55.0], [161.190201, 55.0], [163.036407, 55.0], [163.037704, 55.0], [163.039001, 55.0], [167.075394, 55.0], [167.085999, 55.0], [168.074097, 55.0], [173.027206, 55.0], [176.515701, 55.0], [177.095093, 55.0], [177.115402, 55.0], [178.026505, 110.0], [178.029205, 110.0], [178.031906, 113.0], [178.444702, 58.0], [179.006805, 58.0], [179.023102, 58.0], [179.027206, 58.0], [179.029999, 167.0], [179.034103, 999.0], [179.036804, 950.0], [179.042297, 277.0], [179.0504, 58.0], [179.053207, 113.0], [195.067093, 58.0], [205.050995, 110.0], [207.066605, 110.0], [292.99411, 110.0], [357.09021, 110.0], [357.093994, 274.0], [357.099792, 274.0], [357.103699, 110.0], [357.107513, 110.0], [357.115204, 165.0], [357.122986, 110.0], [357.161499, 110.0], [357.180786, 110.0], [357.190491, 110.0], [357.196198, 110.0], [357.203888, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 707.6443 Da; putative annotation: N/A; putative formula: C45H81N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:LIPID_STD_MIX_FDR_1_2mix_all_10_CE30_neg:scan:8267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353138", "EXTRACTSCAN": "31599", "SCANS": "31599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9600000000-9603a9bdf8b9a2b0dd41"}, "peaks": [[71.012604, 808.0], [76.201797, 95.0], [77.549301, 101.0], [89.018799, 102.0], [89.023499, 999.0], [98.2892, 89.0], [101.023697, 555.0], [103.0942, 104.0], [113.023903, 255.0], [116.926804, 103.0], [119.034103, 181.0], [131.034805, 108.0], [132.612793, 118.0], [154.969406, 126.0], [160.184692, 110.0], [224.885101, 107.0], [260.6604, 110.0], [584.711792, 116.0], [634.894226, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 304.2408 Da; putative annotation: N/A; putative formula: C20H32O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ171_neg_1:scan:4451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353139", "EXTRACTSCAN": "31600", "SCANS": "31600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9310500000-a46f9cd8d1e161d2031f"}, "peaks": [[53.2514, 41.0], [57.033501, 50.0], [59.012901, 150.0], [71.012802, 280.0], [72.992203, 40.0], [75.003799, 36.0], [75.007797, 400.0], [78.917702, 62.0], [80.915497, 83.0], [85.028397, 306.0], [87.0075, 117.0], [96.959, 48.0], [101.392097, 28.0], [113.023499, 426.0], [116.010002, 73.0], [157.012802, 53.0], [175.023895, 52.0], [181.911804, 35.0], [221.957596, 81.0], [274.994385, 43.0], [285.222595, 145.0], [303.233002, 119.0], [461.249207, 41.0], [479.265289, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 86.0588 Da; putative annotation: N/A; putative formula: C2H6N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_Mt1B1:scan:888", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353140", "EXTRACTSCAN": "31601", "SCANS": "31601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-015a-1900000000-8ecb987db4326a794634"}, "peaks": [[59.014099, 179.0], [71.013603, 61.0], [85.065903, 134.0], [87.008301, 27.0], [96.960403, 29.0], [103.057297, 118.0], [119.048897, 159.0], [131.071899, 657.0], [147.045105, 778.0], [165.054306, 999.0], [166.061005, 113.0], [179.037994, 39.0], [179.057098, 176.0], [209.131302, 232.0], [265.143097, 95.0], [343.161713, 162.0], [431.099915, 121.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-Glucurono-3,6-lactone CollisionEnergy:102040\"\" (delta mass: 403.4654 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "578.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_1_NEG_C18:scan:12247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353141", "EXTRACTSCAN": "31602", "SCANS": "31602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4410090000-08856e09b2ec6d6853ef"}, "peaks": [[57.034401, 34.0], [59.013302, 100.0], [63.597698, 21.0], [64.275002, 29.0], [64.278297, 24.0], [71.013397, 47.0], [71.814102, 23.0], [75.008301, 92.0], [79.4757, 24.0], [85.0289, 151.0], [89.023804, 26.0], [95.013496, 37.0], [99.008003, 69.0], [101.117897, 23.0], [113.023903, 304.0], [114.027298, 66.0], [130.979294, 24.0], [135.0448, 121.0], [136.048203, 36.0], [175.024094, 71.0], [177.612503, 24.0], [178.292206, 34.0], [233.899902, 24.0], [259.522095, 25.0], [279.234009, 51.0], [280.235687, 69.0], [281.247803, 24.0], [297.24411, 49.0], [298.246307, 40.0], [387.324188, 35.0], [402.347107, 77.0], [406.377411, 32.0], [498.472809, 46.0], [516.482605, 26.0], [542.466187, 79.0], [560.477112, 150.0], [578.379395, 159.0], [578.487427, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 632.7026 Da; putative annotation: N/A; putative formula: C42H88N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "811.759000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SFG-WM_n:scan:6320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353142", "EXTRACTSCAN": "31603", "SCANS": "31603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-5901000000-6109768bf7e36863c99f"}, "peaks": [[83.0131, 35.0], [85.028603, 104.0], [87.007698, 60.0], [89.017097, 24.0], [89.023499, 999.0], [90.026901, 184.0], [90.264099, 18.0], [91.027802, 132.0], [95.013199, 67.0], [101.017601, 14.0], [101.023399, 914.0], [101.031097, 40.0], [102.026802, 238.0], [103.027603, 123.0], [104.031303, 31.0], [113.023499, 397.0], [114.026802, 153.0], [115.028297, 75.0], [117.1632, 21.0], [119.034103, 205.0], [120.037598, 67.0], [121.0383, 32.0], [121.078903, 26.0], [131.033997, 38.0], [143.034103, 45.0], [145.039093, 25.0], [148.302505, 23.0], [152.995193, 51.0], [161.0448, 51.0], [168.042603, 41.0], [209.311203, 19.0], [215.821304, 31.0], [215.841507, 33.0], [264.240692, 46.0], [309.281006, 39.0], [323.296112, 25.0], [324.300507, 24.0], [348.333008, 26.0], [365.353912, 31.0], [366.350311, 23.0], [367.348785, 41.0], [391.376099, 60.0], [392.383606, 43.0], [393.387695, 25.0], [408.378693, 21.0], [497.424408, 25.0], [649.620911, 84.0], [762.106018, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,2,3,4-Tetrahydro-6,7-isoquinolinediol (delta mass: 69.4283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S088:scan:10411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353143", "EXTRACTSCAN": "31604", "SCANS": "31604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0980000000-e619187c0fca4af0a8a0"}, "peaks": [[134.039307, 446.0], [135.042892, 679.0], [145.065704, 69.0], [148.040695, 35.0], [153.054993, 106.0], [164.0737, 110.0], [178.051697, 76.0], [227.996002, 43.0], [229.059601, 130.0], [230.023895, 174.0], [233.014496, 999.0], [233.154297, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1276.127 Da; putative annotation: N/A; putative formula: C89H145NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1455.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:5141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353144", "EXTRACTSCAN": "31605", "SCANS": "31605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ly9-4903010000-010563ffa04383e858df"}, "peaks": [[89.023697, 999.0], [101.023598, 949.0], [111.950699, 78.0], [113.023201, 539.0], [119.034897, 227.0], [143.034805, 117.0], [161.0448, 121.0], [179.055298, 95.0], [281.246002, 114.0], [305.051086, 520.0], [305.249908, 197.0], [306.254486, 115.0], [417.495789, 88.0], [564.53833, 183.0], [565.544617, 112.0], [716.236206, 153.0], [824.032288, 100.0], [954.656921, 101.0], [1312.941162, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 150.0342 Da; putative annotation: N/A; putative formula: C7H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.143000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353145", "EXTRACTSCAN": "31606", "SCANS": "31606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0191000000-1d8ba064cf372ef3efda"}, "peaks": [[51.502499, 29.0], [56.587799, 28.0], [58.258099, 30.0], [63.540901, 31.0], [71.578102, 30.0], [83.276497, 30.0], [88.182701, 33.0], [123.045799, 60.0], [149.025803, 81.0], [165.056396, 32.0], [167.035507, 194.0], [197.470001, 30.0], [202.870102, 29.0], [209.046295, 358.0], [209.965195, 35.0], [221.046997, 83.0], [239.057907, 119.0], [251.057297, 999.0], [263.058014, 41.0], [281.068207, 738.0], [293.066589, 63.0], [311.07959, 256.0], [353.090698, 49.0], [371.101501, 65.0], [453.161102, 32.0], [454.957489, 70.0], [491.14859, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 74.0401 Da; putative annotation: N/A; putative formula: C2H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.052000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096927_n:scan:695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353146", "EXTRACTSCAN": "31607", "SCANS": "31607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9l-1911000000-95be7e4b5fd09c0449fb"}, "peaks": [[59.012299, 82.0], [64.016098, 49.0], [71.525101, 55.0], [73.028198, 82.0], [75.879997, 58.0], [77.571999, 55.0], [78.2202, 45.0], [85.028099, 82.0], [96.958603, 96.0], [97.027496, 68.0], [99.007301, 124.0], [99.043602, 86.0], [123.043999, 79.0], [125.0233, 392.0], [125.059196, 99.0], [127.001801, 77.0], [131.070297, 120.0], [137.023407, 364.0], [139.002502, 368.0], [141.018204, 999.0], [151.040207, 70.0], [153.018204, 642.0], [161.024002, 408.0], [161.034698, 68.0], [165.018005, 166.0], [167.034698, 91.0], [173.081406, 81.0], [175.039703, 240.0], [177.019104, 60.0], [178.690094, 61.0], [180.005493, 92.0], [201.0186, 145.0], [203.034897, 80.0], [213.044998, 73.0], [217.0504, 239.0], [257.038391, 114.0], [285.039703, 299.0], [303.049286, 269.0], [303.14621, 135.0], [303.181488, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 92.0259 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096945_n:scan:222", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353147", "EXTRACTSCAN": "31608", "SCANS": "31608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9j-8950000000-b97aed066d0f716e421b"}, "peaks": [[59.012199, 199.0], [60.859901, 57.0], [69.033203, 66.0], [70.5439, 53.0], [71.012497, 478.0], [72.991302, 90.0], [75.288803, 54.0], [77.060402, 57.0], [78.675201, 49.0], [78.957397, 221.0], [85.028, 665.0], [87.0075, 94.0], [96.958702, 429.0], [96.968002, 117.0], [97.063301, 58.0], [99.007202, 111.0], [109.0289, 66.0], [113.023003, 182.0], [115.002197, 80.0], [115.0382, 52.0], [116.111801, 52.0], [117.318497, 53.0], [123.0439, 134.0], [123.0802, 78.0], [125.023201, 75.0], [125.059799, 80.0], [125.336899, 54.0], [141.016602, 63.0], [149.059204, 87.0], [151.038696, 72.0], [153.018005, 94.0], [167.032898, 68.0], [175.023804, 450.0], [183.028305, 71.0], [186.927795, 669.0], [187.060196, 153.0], [193.050201, 108.0], [195.029907, 371.0], [205.507294, 58.0], [211.060806, 112.0], [211.096893, 63.0], [254.856003, 999.0], [254.9832, 137.0], [255.029999, 114.0], [255.055099, 373.0], [255.088104, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 110.0003 Da; putative annotation: N/A; putative formula: C5H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Pre:scan:5641", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353148", "EXTRACTSCAN": "31609", "SCANS": "31609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7920000000-7c20d3f054afac1366fb"}, "peaks": [[51.699799, 106.0], [52.046902, 112.0], [53.1315, 137.0], [55.490601, 116.0], [59.013199, 720.0], [59.577599, 128.0], [63.347599, 107.0], [66.466499, 102.0], [66.742996, 117.0], [66.920097, 124.0], [71.013199, 491.0], [73.0289, 512.0], [73.721199, 110.0], [75.247803, 121.0], [82.825104, 114.0], [83.013397, 305.0], [85.029099, 342.0], [89.024002, 577.0], [95.480904, 148.0], [97.029297, 237.0], [97.065697, 156.0], [101.0242, 241.0], [106.943298, 149.0], [107.050003, 333.0], [109.029503, 717.0], [110.024597, 213.0], [111.008698, 493.0], [113.023804, 167.0], [119.034599, 205.0], [125.060699, 999.0], [127.003899, 135.0], [129.019302, 166.0], [151.039795, 354.0], [153.019196, 138.0], [159.029602, 600.0], [169.050598, 239.0], [185.0457, 160.0], [195.029694, 644.0], [203.035004, 233.0], [213.040695, 426.0], [227.055893, 219.0], [229.784897, 143.0], [237.987396, 142.0], [247.024307, 238.0], [257.030212, 162.0], [257.166412, 144.0], [289.057007, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 306.1805 Da; putative annotation: N/A; putative formula: C22H26O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.278000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:12023", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353149", "EXTRACTSCAN": "31610", "SCANS": "31610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0409701000-0550c484f4b8f39957f7"}, "peaks": [[119.048401, 211.0], [120.053703, 11.0], [134.040405, 115.0], [135.044907, 195.0], [145.027802, 183.0], [146.035706, 89.0], [146.059601, 51.0], [149.058105, 204.0], [150.061707, 77.0], [165.051102, 148.0], [175.034607, 111.0], [194.054596, 29.0], [195.054306, 29.0], [206.046799, 45.0], [211.135605, 61.0], [299.129608, 109.0], [300.142303, 145.0], [305.173309, 73.0], [306.1698, 449.0], [316.159912, 93.0], [316.174011, 112.0], [317.17041, 215.0], [329.223907, 114.0], [332.161987, 172.0], [333.207794, 210.0], [342.137909, 523.0], [343.147095, 522.0], [347.173096, 49.0], [347.191986, 20.0], [450.194611, 111.0], [452.206909, 22.0], [462.194794, 68.0], [462.220612, 45.0], [463.190186, 68.0], [463.210602, 90.0], [463.227814, 169.0], [467.235901, 181.0], [476.211395, 91.0], [477.234802, 23.0], [478.19989, 23.0], [492.217712, 407.0], [493.217285, 999.0], [613.249878, 78.0], [613.287415, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 876.4271 Da; putative annotation: N/A; putative formula: C53H64O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1039.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:5377", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353150", "EXTRACTSCAN": "31611", "SCANS": "31611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-9400000002-efb6fe25fe769468e2ea"}, "peaks": [[72.991699, 41.0], [73.028297, 61.0], [75.0075, 141.0], [78.957802, 90.0], [79.955902, 55.0], [83.012497, 42.0], [85.023499, 21.0], [85.028198, 267.0], [87.007599, 86.0], [87.0439, 15.0], [89.018097, 17.0], [89.023201, 188.0], [91.799599, 81.0], [92.927002, 14.0], [95.012604, 81.0], [96.9589, 999.0], [96.967903, 104.0], [99.007401, 164.0], [101.023102, 232.0], [103.039101, 68.0], [104.610497, 19.0], [104.616997, 25.0], [112.015099, 26.0], [113.0233, 250.0], [115.038803, 51.0], [119.033997, 69.0], [125.023201, 16.0], [127.039101, 16.0], [131.033905, 111.0], [139.002594, 38.0], [143.033997, 150.0], [145.049896, 28.0], [157.013596, 47.0], [161.023697, 18.0], [161.045105, 33.0], [163.059998, 87.0], [205.071106, 126.0], [243.681793, 15.0], [300.231415, 15.0], [408.515015, 15.0], [501.36441, 20.0], [615.388794, 34.0], [733.447021, 16.0], [861.049683, 14.0], [879.51062, 17.0], [918.665527, 18.0], [919.351074, 14.0], [923.491272, 21.0], [941.512817, 513.0], [942.508728, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 13.0311 Da; putative annotation: N/A; putative formula: CH3NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0115_2:scan:852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353151", "EXTRACTSCAN": "31612", "SCANS": "31612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tb-7900000000-bb8c06c6146bc4bad61e"}, "peaks": [[57.033401, 147.0], [59.0126, 377.0], [61.987099, 159.0], [63.0541, 47.0], [67.017502, 54.0], [68.996902, 63.0], [70.028603, 139.0], [71.012604, 729.0], [72.0159, 67.0], [72.044296, 112.0], [72.991898, 548.0], [73.028297, 136.0], [75.0075, 605.0], [83.012703, 240.0], [85.028297, 146.0], [87.007599, 246.0], [89.023201, 183.0], [98.023598, 563.0], [99.007599, 518.0], [100.010902, 56.0], [100.986801, 110.0], [101.0233, 130.0], [102.054901, 89.0], [103.002602, 58.0], [104.1819, 50.0], [111.007599, 371.0], [112.986801, 117.0], [115.002502, 999.0], [115.889603, 49.0], [116.005898, 99.0], [116.034103, 658.0], [117.018097, 125.0], [119.996498, 49.0], [124.987, 51.0], [127.002502, 56.0], [129.018097, 493.0], [133.013107, 75.0], [142.997604, 349.0], [144.029099, 81.0], [145.013306, 251.0], [146.044907, 820.0], [154.997299, 140.0], [157.013107, 53.0], [160.791794, 53.0], [161.653503, 53.0], [162.906403, 55.0], [164.070999, 80.0], [174.039902, 523.0], [175.023804, 72.0], [185.0009, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 314.1727 Da; putative annotation: (3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_59RZM_BESC-833-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run634:scan:1188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353152", "EXTRACTSCAN": "31613", "SCANS": "31613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9300600000-48d0373168c737dbd6ee"}, "peaks": [[55.018101, 16.0], [57.033901, 17.0], [58.0051, 27.0], [59.0131, 103.0], [61.987499, 21.0], [63.5424, 15.0], [69.034401, 21.0], [71.013298, 422.0], [72.992599, 34.0], [73.029099, 148.0], [77.250099, 15.0], [83.013397, 50.0], [85.029198, 211.0], [87.008301, 40.0], [89.024101, 87.0], [90.745399, 17.0], [95.013901, 29.0], [97.6856, 19.0], [99.008499, 88.0], [101.0243, 257.0], [104.5923, 17.0], [113.0243, 126.0], [114.396698, 17.0], [116.928398, 27.0], [125.023903, 37.0], [129.769196, 17.0], [142.045197, 22.0], [143.243896, 19.0], [161.0457, 37.0], [177.677094, 17.0], [313.164703, 107.0], [361.1875, 18.0], [433.22229, 20.0], [445.207886, 999.0], [498.51889, 19.0], [505.360809, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 57.8187 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.859000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A15M_NEG_MS2_rep2:scan:217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353153", "EXTRACTSCAN": "31614", "SCANS": "31614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9720000000-39f4ae7256b46e9d4c7a"}, "peaks": [[57.033199, 47.0], [59.012501, 116.0], [69.032997, 40.0], [71.012398, 156.0], [72.991699, 189.0], [73.028099, 127.0], [75.007202, 50.0], [78.957497, 44.0], [80.963699, 157.0], [81.033096, 28.0], [83.012299, 109.0], [85.028198, 162.0], [87.007301, 999.0], [89.022797, 53.0], [95.012497, 34.0], [97.027901, 43.0], [99.007301, 87.0], [99.0438, 44.0], [100.039001, 190.0], [101.023102, 161.0], [101.042297, 114.0], [103.002296, 44.0], [109.028099, 34.0], [111.007599, 122.0], [111.0439, 30.0], [112.038902, 39.0], [113.023102, 231.0], [113.042503, 48.0], [115.002602, 31.0], [115.038597, 37.0], [117.018204, 137.0], [125.023399, 48.0], [129.018204, 257.0], [131.033997, 36.0], [141.018402, 42.0], [143.033997, 67.0], [155.034607, 28.0], [162.891998, 50.0], [166.924103, 44.0], [167.001907, 62.0], [177.039703, 96.0], [191.032593, 35.0], [205.090393, 65.0], [206.992996, 35.0], [234.916504, 39.0], [234.992599, 43.0], [235.025497, 87.0], [235.044098, 69.0], [235.081894, 305.0], [235.102097, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 127.0076 Da; putative annotation: N/A; putative formula: CHN7O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.090000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353154", "EXTRACTSCAN": "31615", "SCANS": "31615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7955000000-49d2ebe40249a6ef341f"}, "peaks": [[57.033501, 174.0], [59.012798, 489.0], [71.012901, 452.0], [72.992104, 236.0], [73.028397, 286.0], [80.964104, 154.0], [85.028397, 405.0], [87.007797, 384.0], [89.0233, 149.0], [95.049202, 195.0], [96.959099, 159.0], [97.028503, 163.0], [98.023804, 185.0], [99.007797, 151.0], [101.023399, 462.0], [109.028297, 192.0], [110.023499, 210.0], [112.039398, 230.0], [113.0233, 268.0], [121.064796, 199.0], [124.039299, 234.0], [126.055, 169.0], [135.080505, 210.0], [136.039398, 160.0], [138.055099, 313.0], [161.044907, 150.0], [161.096207, 183.0], [162.091599, 228.0], [163.0755, 265.0], [176.071106, 157.0], [189.092194, 311.0], [190.086899, 189.0], [193.071106, 191.0], [206.117798, 277.0], [207.102097, 217.0], [208.097305, 177.0], [210.169998, 162.0], [231.113907, 151.0], [232.097595, 195.0], [233.0811, 153.0], [249.124695, 195.0], [250.108093, 236.0], [251.091705, 174.0], [293.11499, 297.0], [294.098206, 312.0], [295.079407, 302.0], [337.056091, 409.0], [337.104095, 999.0], [338.086212, 657.0], [338.123108, 445.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1268.664 Da; putative annotation: N/A; putative formula: C70H76N24O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1447.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G10_RG10_01_8396:scan:459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353155", "EXTRACTSCAN": "31616", "SCANS": "31616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-2932300000-18a7caaf628f7be3b8df"}, "peaks": [[71.014099, 63.0], [83.014297, 56.0], [87.008499, 28.0], [89.023499, 77.0], [95.013, 205.0], [99.044502, 494.0], [101.023804, 206.0], [113.023697, 265.0], [115.0401, 144.0], [118.777199, 21.0], [119.033302, 69.0], [124.015297, 30.0], [125.029999, 40.0], [127.0392, 26.0], [130.169006, 21.0], [131.033905, 533.0], [132.0513, 24.0], [139.003204, 49.0], [139.036407, 22.0], [142.026093, 23.0], [143.034607, 556.0], [145.050201, 337.0], [146.053101, 22.0], [149.047394, 56.0], [157.014099, 52.0], [161.047897, 101.0], [179.056107, 22.0], [191.056503, 370.0], [205.070099, 744.0], [233.065002, 185.0], [277.09549, 27.0], [295.106598, 89.0], [312.098785, 27.0], [319.064606, 31.0], [331.23291, 24.0], [337.112488, 531.0], [338.116913, 65.0], [429.264801, 40.0], [465.126587, 22.0], [521.390686, 26.0], [621.416687, 51.0], [667.429016, 90.0], [668.419922, 34.0], [669.442993, 31.0], [765.484497, 30.0], [1267.604248, 31.0], [1268.608521, 22.0], [1445.683105, 37.0], [1446.644775, 26.0], [1447.678467, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 74.0883 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T4_Pre:scan:9876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353156", "EXTRACTSCAN": "31617", "SCANS": "31617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6913000000-e429a2f84f6ea96b8587"}, "peaks": [[50.9641, 128.0], [53.840199, 123.0], [55.258202, 113.0], [59.013, 265.0], [61.0159, 127.0], [61.691399, 137.0], [69.238899, 142.0], [71.013199, 436.0], [71.251801, 194.0], [72.902, 138.0], [75.856903, 127.0], [77.055099, 153.0], [82.657997, 135.0], [85.028999, 233.0], [89.023903, 238.0], [90.554497, 135.0], [91.912903, 198.0], [94.466301, 139.0], [101.024101, 287.0], [109.029297, 155.0], [113.024399, 325.0], [125.024498, 171.0], [137.024597, 172.0], [161.024506, 366.0], [161.0457, 518.0], [163.003403, 999.0], [167.779907, 176.0], [169.863007, 154.0], [174.884293, 134.0], [177.055298, 172.0], [181.662903, 147.0], [188.590897, 141.0], [191.034897, 218.0], [191.071304, 145.0], [229.050507, 241.0], [235.310699, 166.0], [237.792404, 174.0], [278.462799, 151.0], [315.05191, 658.0], [317.100403, 159.0], [330.187805, 167.0], [337.033295, 417.0], [341.106201, 159.0], [354.771301, 141.0], [371.207794, 186.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 68.2108 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Sept_m17:scan:648", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353157", "EXTRACTSCAN": "31618", "SCANS": "31618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9631000000-69ee7f1bc77d642ab8e2"}, "peaks": [[50.476002, 60.0], [53.554199, 56.0], [56.933399, 53.0], [59.008701, 101.0], [60.604599, 54.0], [61.747299, 54.0], [69.827202, 532.0], [78.954803, 999.0], [79.952797, 105.0], [80.961502, 118.0], [87.053596, 86.0], [89.0214, 120.0], [96.959602, 81.0], [96.968697, 664.0], [102.9478, 337.0], [105.392197, 56.0], [111.019096, 80.0], [124.006401, 146.0], [126.137497, 55.0], [127.049896, 67.0], [130.086304, 90.0], [140.010895, 85.0], [142.050201, 63.0], [142.261795, 59.0], [146.937698, 247.0], [146.961197, 82.0], [149.045807, 329.0], [157.134705, 79.0], [168.961502, 78.0], [172.990906, 67.0], [174.955002, 128.0], [190.053894, 129.0], [190.929001, 78.0], [198.124207, 74.0], [198.937302, 60.0], [214.048203, 108.0], [226.871307, 112.0], [229.610397, 62.0], [236.857697, 74.0], [252.978394, 71.0], [254.866699, 235.0], [259.022614, 112.0], [283.243805, 299.0], [327.232513, 416.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 266.1312 Da; putative annotation: N/A; putative formula: C10H24N2O2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353158", "EXTRACTSCAN": "31619", "SCANS": "31619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9241100000-a95c61dc30d84c5c5e7c"}, "peaks": [[54.5728, 105.0], [57.0336, 146.0], [59.012901, 350.0], [71.012802, 246.0], [71.2164, 100.0], [72.991997, 262.0], [73.028397, 367.0], [73.098396, 102.0], [75.007698, 295.0], [75.7659, 103.0], [81.033798, 157.0], [83.0495, 111.0], [85.028397, 231.0], [87.007797, 221.0], [95.049301, 100.0], [97.028198, 192.0], [99.007797, 188.0], [99.043999, 140.0], [111.008102, 113.0], [113.023399, 101.0], [115.590202, 102.0], [123.0439, 160.0], [125.023102, 158.0], [139.076096, 109.0], [175.076004, 140.0], [198.665695, 96.0], [218.438293, 999.0], [218.463806, 226.0], [230.148499, 106.0], [267.136597, 99.0], [283.135498, 139.0], [297.112091, 168.0], [303.151489, 224.0], [313.816589, 114.0], [319.748688, 99.0], [386.609589, 116.0], [397.167999, 121.0], [473.181396, 118.0], [491.164612, 446.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 111.2145 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088217:01002-180-4:scan:995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353159", "EXTRACTSCAN": "31620", "SCANS": "31620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0290000000-84482d4439c6d04b4ec7"}, "peaks": [[59.013302, 17.0], [83.050003, 10.0], [99.081398, 18.0], [111.044701, 20.0], [125.097099, 73.0], [127.040001, 47.0], [143.951797, 18.0], [164.926804, 22.0], [171.102295, 77.0], [175.941498, 28.0], [187.941605, 112.0], [193.159698, 32.0], [197.003006, 33.0], [200.105392, 15.0], [209.154694, 22.0], [211.169601, 21.0], [219.137405, 16.0], [237.149506, 65.0], [238.152695, 19.0], [253.015503, 35.0], [255.031998, 185.0], [255.055603, 73.0], [255.159897, 999.0], [256.035889, 23.0], [256.1633, 155.0], [281.139099, 46.0], [297.131714, 22.0], [298.133514, 20.0], [298.993896, 10.0], [299.023804, 19.0], [299.148193, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 258.1114 Da; putative annotation: N/A; putative formula: C13H22OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D001d0:scan:217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353160", "EXTRACTSCAN": "31621", "SCANS": "31621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-5910100000-baa8f63e43d89b01ed6b"}, "peaks": [[58.004601, 78.0], [59.012402, 356.0], [71.012398, 155.0], [73.028198, 155.0], [74.337502, 81.0], [83.012703, 206.0], [89.023003, 97.0], [95.085197, 118.0], [96.9589, 137.0], [99.0075, 158.0], [101.023003, 270.0], [107.189201, 83.0], [115.039001, 168.0], [128.0336, 101.0], [131.033997, 171.0], [139.075699, 261.0], [151.075607, 999.0], [171.927597, 81.0], [176.256302, 84.0], [183.065796, 232.0], [213.076797, 91.0], [245.794907, 100.0], [251.739304, 104.0], [377.145691, 145.0], [407.157501, 374.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 232.1642 Da; putative annotation: N/A; putative formula: C8H20N6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-CQ-2-Neg-5-uL_01_5822:scan:3789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353161", "EXTRACTSCAN": "31622", "SCANS": "31622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-2711920000-1ae003d87ad905aa8d31"}, "peaks": [[97.029503, 300.0], [99.044701, 534.0], [99.2201, 92.0], [101.024803, 964.0], [101.093498, 75.0], [115.004898, 132.0], [115.041397, 182.0], [119.033401, 225.0], [125.023399, 162.0], [143.036697, 132.0], [161.045105, 335.0], [161.526703, 70.0], [179.0569, 125.0], [180.058701, 110.0], [193.035202, 155.0], [193.053894, 107.0], [193.557404, 87.0], [221.067596, 222.0], [226.974701, 145.0], [263.075592, 110.0], [300.988586, 72.0], [314.839386, 80.0], [341.113403, 87.0], [341.226105, 135.0], [347.01001, 100.0], [391.297485, 92.0], [393.313293, 87.0], [399.167603, 105.0], [408.252991, 115.0], [410.368408, 80.0], [418.687897, 227.0], [420.209595, 999.0], [420.706207, 412.0], [420.901215, 92.0], [421.020599, 115.0], [421.440399, 80.0], [421.490509, 70.0], [455.201508, 85.0], [455.317108, 664.0], [456.312805, 195.0], [457.315094, 90.0], [466.034912, 80.0], [481.864594, 130.0], [490.320801, 80.0], [495.071198, 80.0], [500.226593, 172.0], [509.175903, 137.0], [552.242676, 150.0], [572.745422, 292.0], [573.256226, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 70.042 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "263.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_C1:scan:91", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353162", "EXTRACTSCAN": "31623", "SCANS": "31623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-075i-9810000000-7c06872476b9a9844386"}, "peaks": [[55.018398, 25.0], [59.013302, 567.0], [67.018402, 65.0], [69.034203, 24.0], [71.013397, 102.0], [72.992699, 858.0], [73.029099, 51.0], [75.0084, 94.0], [78.958702, 50.0], [80.980698, 31.0], [83.013496, 579.0], [83.050102, 37.0], [85.029198, 714.0], [87.044899, 81.0], [89.024597, 34.0], [95.013603, 97.0], [96.970001, 33.0], [96.993103, 61.0], [97.029701, 32.0], [99.008698, 162.0], [99.045303, 43.0], [101.024696, 29.0], [103.040398, 40.0], [111.008904, 999.0], [111.045197, 85.0], [112.016701, 47.0], [113.024498, 55.0], [113.060799, 69.0], [115.040703, 31.0], [125.061302, 36.0], [127.0765, 58.0], [129.055893, 420.0], [131.071503, 252.0], [139.003799, 98.0], [143.072205, 34.0], [145.051407, 30.0], [154.998596, 46.0], [157.014404, 155.0], [157.050598, 388.0], [157.087997, 31.0], [159.029999, 157.0], [173.0457, 217.0], [183.029907, 192.0], [189.078201, 37.0], [199.024994, 155.0], [201.040695, 365.0], [201.076508, 51.0], [217.0354, 62.0], [245.068298, 33.0], [263.114105, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 592.5065 Da; putative annotation: N/A; putative formula: C37H68O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:9015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353163", "EXTRACTSCAN": "31624", "SCANS": "31624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4390000000-5260eaf45bab7129225e"}, "peaks": [[59.0135, 81.0], [59.013901, 73.0], [67.147102, 89.0], [67.147598, 123.0], [67.148201, 98.0], [71.013496, 104.0], [71.014099, 94.0], [75.007103, 84.0], [75.007698, 172.0], [75.008301, 266.0], [75.008904, 271.0], [75.009499, 175.0], [75.010201, 84.0], [85.027802, 102.0], [85.028603, 181.0], [85.029297, 244.0], [85.030098, 198.0], [85.0308, 116.0], [99.007698, 103.0], [99.008598, 145.0], [99.009598, 124.0], [113.021103, 121.0], [113.022301, 292.0], [113.023399, 479.0], [113.024597, 561.0], [113.025703, 400.0], [113.026802, 217.0], [175.023895, 92.0], [175.026093, 84.0], [249.060593, 91.0], [249.064301, 86.0], [255.222, 189.0], [255.2258, 493.0], [255.229706, 823.0], [255.233597, 999.0], [255.237396, 732.0], [255.241302, 408.0], [255.245102, 120.0], [256.233398, 93.0], [256.237305, 101.0], [279.219696, 91.0], [279.224091, 262.0], [279.228485, 444.0], [279.23291, 569.0], [279.237396, 436.0], [279.241791, 253.0], [279.246185, 81.0], [505.303894, 77.0], [767.526672, 93.0], [767.546875, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 330.2767 Da; putative annotation: N/A; putative formula: C19H38O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12867_NEG:scan:5259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353164", "EXTRACTSCAN": "31625", "SCANS": "31625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3903800000-baa035b2eddf68b3099c"}, "peaks": [[83.013298, 31.0], [85.029099, 119.0], [87.008499, 19.0], [89.024101, 246.0], [99.008698, 22.0], [101.018097, 28.0], [101.024399, 546.0], [112.985703, 29.0], [113.024498, 160.0], [119.035202, 106.0], [128.404007, 12.0], [135.775497, 15.0], [143.035004, 59.0], [159.029602, 24.0], [161.046005, 93.0], [167.034897, 34.0], [175.200607, 17.0], [179.056198, 60.0], [218.988693, 19.0], [252.989304, 23.0], [266.987915, 18.0], [276.990601, 17.0], [290.987488, 18.0], [296.996613, 28.0], [301.276215, 28.0], [304.984985, 26.0], [305.019409, 19.0], [318.980499, 27.0], [324.956085, 17.0], [324.992401, 99.0], [336.86319, 16.0], [344.995911, 90.0], [365.003815, 88.0], [385.010803, 19.0], [404.976288, 33.0], [408.992493, 18.0], [428.988007, 33.0], [463.328094, 999.0], [490.6745, 19.0], [497.262299, 17.0], [509.005615, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 150.0685 Da; putative annotation: N/A; putative formula: C9H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_54:scan:1869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353165", "EXTRACTSCAN": "31626", "SCANS": "31626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aos-9500000000-3d955d180e4c6175b7dc"}, "peaks": [[55.018501, 143.0], [57.034199, 197.0], [59.0135, 999.0], [71.013496, 308.0], [71.050201, 68.0], [72.992798, 209.0], [73.029198, 147.0], [75.008797, 59.0], [79.9571, 66.0], [80.964996, 109.0], [83.013603, 156.0], [83.049698, 101.0], [85.028999, 92.0], [87.008598, 196.0], [87.0448, 104.0], [89.0242, 206.0], [95.050003, 88.0], [96.959801, 904.0], [97.029198, 93.0], [97.065697, 63.0], [99.0084, 68.0], [99.044899, 162.0], [100.016296, 88.0], [101.024597, 55.0], [109.065598, 95.0], [111.044899, 105.0], [113.024002, 86.0], [115.039703, 258.0], [117.055298, 393.0], [121.065598, 69.0], [123.044998, 83.0], [123.081001, 109.0], [125.024101, 61.0], [125.060799, 84.0], [135.081497, 78.0], [137.061005, 82.0], [137.097198, 62.0], [139.076706, 77.0], [149.097198, 169.0], [151.076599, 61.0], [153.055801, 64.0], [153.091995, 57.0], [165.092407, 65.0], [167.071701, 60.0], [175.113098, 132.0], [177.091797, 62.0], [193.086197, 54.0], [193.122894, 121.0], [225.007507, 113.0], [237.1129, 85.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 310.1419 Da; putative annotation: (2S,3R,4S,5S,6R)-2-[4-(3-hydroxybutyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol; putative formula: C16H22O6)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353166", "EXTRACTSCAN": "31627", "SCANS": "31627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9721000000-72083c1addec4faa8545"}, "peaks": [[55.017899, 221.0], [59.012901, 500.0], [69.033699, 187.0], [71.012901, 453.0], [72.992203, 638.0], [73.028397, 969.0], [75.007599, 343.0], [81.033501, 182.0], [83.012901, 264.0], [83.0494, 215.0], [85.028297, 346.0], [87.007599, 345.0], [87.0439, 235.0], [95.013199, 182.0], [95.0494, 276.0], [97.028503, 354.0], [99.008003, 231.0], [99.044296, 273.0], [101.023598, 344.0], [107.049301, 167.0], [109.028397, 204.0], [109.065498, 189.0], [111.007401, 233.0], [111.044197, 289.0], [113.060204, 163.0], [115.039101, 298.0], [123.044502, 243.0], [125.023399, 163.0], [135.044601, 238.0], [139.039093, 257.0], [143.034805, 169.0], [149.060898, 222.0], [151.039398, 222.0], [151.0755, 357.0], [153.054703, 213.0], [163.075897, 175.0], [165.091904, 180.0], [167.070404, 201.0], [175.076508, 195.0], [177.091705, 213.0], [181.052002, 180.0], [191.070602, 156.0], [218.996201, 500.0], [219.023102, 999.0], [275.13089, 190.0], [303.152588, 218.0], [316.937012, 172.0], [319.11969, 188.0], [342.874207, 163.0], [471.188599, 642.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYL GLYCOL\"\" (delta mass: 275.1611 Da; putative annotation: N/A; putative formula: C11H17N9)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "444.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P29_NEG:scan:4663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353167", "EXTRACTSCAN": "31628", "SCANS": "31628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00a7-2019400000-f61785755df2d1e0b560"}, "peaks": [[59.0126, 79.0], [70.799698, 45.0], [70.803101, 58.0], [71.012497, 110.0], [72.991798, 277.0], [74.0233, 48.0], [75.0075, 126.0], [83.048698, 48.0], [87.007599, 68.0], [99.007797, 45.0], [109.028, 68.0], [111.007301, 49.0], [114.018402, 53.0], [135.043701, 49.0], [137.022903, 76.0], [151.037704, 63.0], [189.127594, 47.0], [203.143402, 65.0], [204.147003, 48.0], [218.1306, 73.0], [219.134399, 116.0], [233.154404, 76.0], [234.157898, 134.0], [260.1716, 51.0], [308.140289, 46.0], [314.184387, 127.0], [322.115814, 50.0], [323.161407, 143.0], [326.183014, 92.0], [337.180603, 49.0], [338.184387, 348.0], [350.145599, 45.0], [352.199402, 114.0], [356.195404, 94.0], [362.184509, 45.0], [365.171387, 76.0], [366.180511, 64.0], [368.189209, 100.0], [370.209503, 186.0], [371.184814, 73.0], [372.18811, 242.0], [380.194885, 672.0], [382.210693, 47.0], [384.188995, 154.0], [386.195007, 191.0], [396.191101, 130.0], [398.205505, 726.0], [408.190002, 139.0], [426.200897, 935.0], [444.2099, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Acetylmorphine (delta mass: 85.2087 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.349000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-01:scan:2931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353168", "EXTRACTSCAN": "31629", "SCANS": "31629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9308000000-af98e852fbc37384b40e"}, "peaks": [[51.311699, 122.0], [51.459999, 120.0], [59.0131, 510.0], [62.280399, 122.0], [73.028999, 524.0], [73.885201, 112.0], [74.462898, 105.0], [79.460503, 113.0], [84.199699, 118.0], [87.424599, 122.0], [91.963699, 128.0], [96.541397, 120.0], [97.717903, 145.0], [109.260101, 119.0], [116.421997, 125.0], [137.406097, 131.0], [140.067703, 119.0], [145.602203, 125.0], [150.156693, 127.0], [152.458893, 129.0], [268.466797, 156.0], [323.332306, 262.0], [337.311798, 224.0], [351.327698, 422.0], [352.331909, 154.0], [369.338104, 999.0], [370.340607, 180.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 168.1518 Da; putative annotation: N/A; putative formula: C11H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085244:ddMS2L_IE2_LPool_Neg:scan:2789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353169", "EXTRACTSCAN": "31630", "SCANS": "31630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uea-2697000000-9893c0f7ae75287791d7"}, "peaks": [[57.034302, 31.0], [58.0056, 17.0], [59.013699, 203.0], [71.013901, 92.0], [71.050201, 50.0], [72.993202, 20.0], [73.029404, 34.0], [79.957497, 66.0], [80.965202, 37.0], [81.684196, 17.0], [83.050301, 27.0], [96.959999, 29.0], [99.081596, 27.0], [103.4188, 17.0], [111.081596, 32.0], [113.097298, 44.0], [127.113503, 28.0], [129.055801, 39.0], [129.092407, 46.0], [137.097702, 17.0], [139.113602, 21.0], [141.0923, 36.0], [143.108795, 36.0], [157.123505, 23.0], [159.1035, 55.0], [171.1035, 20.0], [175.149307, 17.0], [185.154404, 107.0], [193.160507, 21.0], [195.175507, 999.0], [197.155106, 38.0], [211.1707, 28.0], [213.185501, 113.0], [221.156006, 38.0], [221.191895, 25.0], [223.134201, 177.0], [229.126801, 27.0], [239.144806, 39.0], [239.166595, 197.0], [239.201706, 79.0], [241.1819, 38.0], [255.197296, 41.0], [257.154602, 300.0], [257.214996, 39.0], [283.155701, 819.0], [283.192688, 101.0], [301.112915, 344.0], [301.14801, 479.0], [301.177399, 79.0], [301.204498, 777.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 589.5752 Da; putative annotation: N/A; putative formula: C35H71N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "768.631000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6275", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353170", "EXTRACTSCAN": "31631", "SCANS": "31631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-4609000000-e00f46d999a179a93a40"}, "peaks": [[85.028297, 78.0], [87.007896, 70.0], [89.023399, 999.0], [95.012703, 69.0], [101.016296, 62.0], [101.023399, 846.0], [101.0308, 29.0], [113.023399, 381.0], [119.033997, 201.0], [131.033401, 37.0], [140.010696, 60.0], [143.033203, 60.0], [149.044495, 40.0], [159.794693, 39.0], [161.0448, 82.0], [218.573196, 43.0], [237.220596, 41.0], [305.023712, 51.0], [305.057709, 87.0], [309.279602, 112.0], [319.263092, 218.0], [320.267303, 288.0], [321.270111, 144.0], [325.308014, 56.0], [333.279297, 506.0], [334.283203, 429.0], [335.286804, 260.0], [347.295197, 154.0], [350.341705, 96.0], [404.123505, 49.0], [440.993408, 42.0], [606.577881, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 285.1316 Da; putative annotation: N/A; putative formula: C14H24NOPS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "464.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2541:scan:3276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353171", "EXTRACTSCAN": "31632", "SCANS": "31632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0323900000-3b623beb48bd819fccb1"}, "peaks": [[71.017303, 44.0], [88.038101, 39.0], [128.032104, 47.0], [128.039795, 24.0], [129.104904, 36.0], [132.029404, 151.0], [142.046707, 87.0], [146.044907, 70.0], [155.084305, 65.0], [165.035004, 13.0], [171.113602, 41.0], [173.0923, 14.0], [184.108902, 43.0], [186.123001, 193.0], [187.107895, 14.0], [193.065704, 73.0], [213.083603, 46.0], [213.098907, 61.0], [231.105606, 96.0], [239.102997, 32.0], [240.135696, 16.0], [245.112198, 90.0], [258.13501, 84.0], [265.09491, 51.0], [266.066711, 51.0], [276.143188, 17.0], [284.126007, 35.0], [302.140808, 146.0], [310.120697, 74.0], [320.135986, 75.0], [344.141296, 350.0], [356.144501, 40.0], [374.154785, 243.0], [384.085999, 21.0], [404.165009, 84.0], [420.179108, 86.0], [446.16629, 299.0], [446.214203, 66.0], [464.085999, 45.0], [464.105713, 203.0], [464.132904, 237.0], [464.186707, 999.0], [464.216797, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 90.0836 Da; putative annotation: N/A; putative formula: C8H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1712_Ld1s_spleen_P80_1_20200815104158:scan:924", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353172", "EXTRACTSCAN": "31633", "SCANS": "31633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9410000000-298338a21ec826c3d1b1"}, "peaks": [[53.5215, 70.0], [55.727501, 81.0], [56.428001, 81.0], [56.780701, 72.0], [57.029598, 174.0], [58.332298, 82.0], [59.008701, 339.0], [66.900597, 76.0], [67.013397, 119.0], [67.122101, 76.0], [69.695999, 329.0], [69.700203, 195.0], [69.747299, 99.0], [71.0084, 256.0], [73.0243, 145.0], [75.003998, 273.0], [75.092201, 78.0], [83.046303, 479.0], [85.0261, 321.0], [87.006104, 136.0], [96.536499, 170.0], [96.542, 128.0], [99.007797, 267.0], [107.049202, 999.0], [113.023399, 586.0], [137.096497, 149.0], [146.575897, 89.0], [159.080795, 100.0], [175.023102, 92.0], [177.090897, 156.0], [241.906403, 91.0], [283.006012, 230.0], [283.082489, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 302.0096 Da; putative annotation: N/A; putative formula: C11H10O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:JUVI_LITU_POOL_IDENTIFICATION_MS2_HCD:scan:3509", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353173", "EXTRACTSCAN": "31634", "SCANS": "31634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-cecc4d893e45389486c5"}, "peaks": [[76.371101, 50.0], [96.959198, 144.0], [104.239098, 47.0], [104.424599, 56.0], [108.020599, 193.0], [110.312798, 49.0], [114.790298, 54.0], [123.044098, 999.0], [136.015793, 119.0], [151.038696, 192.0], [173.538895, 827.0], [173.558899, 102.0], [195.028595, 364.0], [223.248199, 53.0], [314.737915, 55.0], [471.056885, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 89.0107 Da; putative annotation: N/A; putative formula: C2H3NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "564.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_B2:scan:898", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353174", "EXTRACTSCAN": "31635", "SCANS": "31635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9303020000-9ae3f10e7ec826d4a024"}, "peaks": [[53.9473, 155.0], [59.0131, 543.0], [64.170502, 142.0], [71.013199, 616.0], [71.716202, 163.0], [79.5037, 144.0], [80.944099, 156.0], [81.9161, 161.0], [89.024002, 469.0], [91.921097, 177.0], [97.577202, 169.0], [100.585701, 162.0], [101.0243, 417.0], [106.014397, 171.0], [156.129196, 227.0], [238.545197, 177.0], [345.132996, 233.0], [359.149506, 999.0], [425.858887, 225.0], [521.200317, 740.0], [528.821228, 201.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 225.1569 Da; putative annotation: N/A; putative formula: C6H15N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "418.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:4_Schmitt_Kopplin_C_Neg_MS2_1_28_07_2021:scan:2426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353175", "EXTRACTSCAN": "31636", "SCANS": "31636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4408900000-ade075e171fc3d1e9e39"}, "peaks": [[59.013699, 143.0], [71.012497, 100.0], [71.013397, 100.0], [73.029297, 100.0], [75.007202, 100.0], [75.008904, 143.0], [85.027397, 143.0], [85.028297, 143.0], [85.031097, 100.0], [89.022301, 100.0], [89.0233, 100.0], [113.024399, 243.0], [131.032898, 100.0], [131.035202, 100.0], [133.010803, 100.0], [157.013107, 100.0], [157.419907, 43.0], [161.146896, 43.0], [167.949097, 43.0], [172.069595, 43.0], [175.0215, 43.0], [175.025604, 100.0], [193.030807, 143.0], [193.033707, 100.0], [193.036499, 186.0], [235.042999, 100.0], [330.17691, 100.0], [351.052185, 243.0], [351.057892, 385.0], [351.06369, 186.0], [351.067505, 143.0], [351.088501, 100.0], [353.248505, 100.0], [355.259399, 100.0], [355.263214, 243.0], [355.269012, 143.0], [355.274811, 100.0], [387.178406, 100.0], [387.190491, 143.0], [387.194489, 100.0], [396.197388, 100.0], [396.201508, 100.0], [418.178192, 100.0], [418.186615, 428.0], [418.190704, 999.0], [418.199097, 614.0], [418.211609, 100.0], [418.683289, 100.0], [418.6875, 143.0], [418.689606, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 66.0586 Da; putative annotation: N/A; putative formula: C4H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "374.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_C_Nov_m5:scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353176", "EXTRACTSCAN": "31637", "SCANS": "31637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9713000000-5dafd554b21ebe8199b3"}, "peaks": [[59.008701, 73.0], [68.990303, 43.0], [71.008698, 50.0], [71.152901, 63.0], [78.954803, 673.0], [79.952904, 224.0], [80.961197, 102.0], [82.025902, 82.0], [84.041901, 56.0], [87.005898, 999.0], [88.037903, 54.0], [89.021896, 68.0], [96.007698, 83.0], [96.959198, 56.0], [96.968903, 183.0], [98.023697, 76.0], [98.060204, 76.0], [102.055099, 263.0], [109.015999, 64.0], [113.035004, 84.0], [114.054604, 54.0], [121.706802, 61.0], [124.006401, 207.0], [127.228401, 36.0], [128.034698, 412.0], [129.102905, 62.0], [130.086807, 306.0], [132.029907, 43.0], [146.045197, 210.0], [147.093994, 42.0], [165.101898, 53.0], [166.0867, 173.0], [169.0961, 50.0], [170.045502, 105.0], [174.955307, 89.0], [197.129105, 76.0], [210.076904, 46.0], [213.310806, 47.0], [214.020203, 62.0], [214.046295, 52.0], [215.139404, 53.0], [227.1035, 88.0], [241.119598, 211.0], [308.097198, 50.0], [338.135712, 106.0], [339.1203, 283.0], [355.1633, 103.0], [356.147308, 457.0], [357.149292, 53.0], [374.159393, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 196.11 Da; putative annotation: N/A; putative formula: C11H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_2:scan:2838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353177", "EXTRACTSCAN": "31638", "SCANS": "31638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9887000000-ee3ab4662f03f8b7120c"}, "peaks": [[57.033501, 51.0], [59.013, 48.0], [72.991798, 57.0], [73.028503, 178.0], [78.958099, 121.0], [79.956398, 204.0], [80.964104, 269.0], [85.028503, 182.0], [87.007797, 626.0], [87.043999, 52.0], [95.049301, 46.0], [99.007797, 59.0], [101.023201, 56.0], [109.065002, 89.0], [121.065002, 51.0], [125.059799, 264.0], [127.0756, 46.0], [129.018402, 93.0], [135.080795, 56.0], [139.039505, 59.0], [149.096405, 76.0], [151.112503, 45.0], [153.054993, 62.0], [165.092194, 50.0], [165.128006, 379.0], [177.091995, 54.0], [177.128098, 92.0], [179.106796, 46.0], [191.1436, 96.0], [193.121902, 48.0], [195.102097, 51.0], [207.139297, 227.0], [209.118301, 63.0], [209.1548, 164.0], [218.912399, 79.0], [218.938293, 161.0], [221.118301, 70.0], [235.134705, 84.0], [253.144806, 314.0], [285.114685, 62.0], [285.172089, 523.0], [293.139191, 57.0], [297.136902, 56.0], [329.104797, 48.0], [329.147888, 89.0], [329.164215, 111.0], [341.123413, 51.0], [373.051697, 50.0], [373.0979, 135.0], [373.151093, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 642.6117 Da; putative annotation: N/A; putative formula: C47H78)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "821.668000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SFG-WM_n:scan:6195", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353178", "EXTRACTSCAN": "31639", "SCANS": "31639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-5917000000-d9bcd5561d1a96f479b9"}, "peaks": [[77.928802, 42.0], [85.028603, 58.0], [87.007698, 57.0], [89.023499, 797.0], [94.633003, 44.0], [101.023399, 821.0], [102.026802, 85.0], [113.023598, 418.0], [119.0336, 134.0], [143.033493, 95.0], [149.0168, 48.0], [161.045303, 58.0], [170.2061, 45.0], [236.063095, 46.0], [266.971008, 48.0], [281.247986, 73.0], [283.264404, 82.0], [305.0289, 112.0], [309.279388, 999.0], [359.295593, 232.0], [400.736908, 54.0], [659.607178, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 81.0367 Da; putative annotation: N/A; putative formula: C3H3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL58_M10_S1_W1:scan:1349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353179", "EXTRACTSCAN": "31640", "SCANS": "31640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0601-1910000000-98c3031ad9603434a460"}, "peaks": [[59.0149, 208.0], [60.017101, 93.0], [70.028297, 50.0], [82.066299, 27.0], [84.046997, 83.0], [85.0271, 111.0], [91.056801, 172.0], [98.032204, 119.0], [112.040901, 366.0], [116.056198, 97.0], [117.071098, 33.0], [118.064301, 131.0], [125.0494, 185.0], [144.082703, 72.0], [147.064804, 346.0], [152.052399, 111.0], [156.102097, 694.0], [169.060699, 625.0], [170.065704, 999.0], [188.113403, 206.0], [198.092606, 190.0], [200.100204, 340.0], [216.102097, 353.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 46.1771 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002428:MS2_neg_Doentes:scan:3737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353180", "EXTRACTSCAN": "31641", "SCANS": "31641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-5900000000-b432bd103c45a97b9bc9"}, "peaks": [[50.4039, 27.0], [55.1493, 27.0], [59.013302, 139.0], [71.013603, 255.0], [75.008301, 64.0], [82.439003, 38.0], [89.023804, 221.0], [101.023903, 72.0], [102.055801, 999.0], [111.990097, 36.0], [112.985603, 44.0], [116.213501, 33.0], [145.535095, 36.0], [154.606094, 40.0], [160.809097, 40.0], [243.326599, 36.0], [283.274902, 47.0], [341.107086, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 720.5969 Da; putative annotation: N/A; putative formula: C48H81O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.653000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:738_SFG-WM_n:scan:6644", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353181", "EXTRACTSCAN": "31642", "SCANS": "31642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5930003000-57741ed45c332a224373"}, "peaks": [[89.023499, 999.0], [95.876404, 51.0], [101.023399, 785.0], [113.0233, 337.0], [119.033997, 387.0], [143.033905, 82.0], [161.0448, 69.0], [212.440308, 354.0], [212.464996, 119.0], [226.680099, 61.0], [239.238205, 78.0], [280.262909, 94.0], [305.055115, 89.0], [363.364899, 85.0], [434.403687, 62.0], [435.405304, 91.0], [672.629272, 64.0], [673.632874, 417.0], [691.640198, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 382.2358 Da; putative annotation: N/A; putative formula: C21H34O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-4c-SA3-CC:scan:7381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353182", "EXTRACTSCAN": "31643", "SCANS": "31643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08i9-9600030000-1e558301937db434441e"}, "peaks": [[55.352402, 97.0], [56.0411, 124.0], [59.012402, 129.0], [67.709801, 131.0], [71.012199, 296.0], [75.007103, 699.0], [75.481697, 126.0], [85.028099, 640.0], [87.007103, 200.0], [89.022797, 150.0], [92.107597, 259.0], [101.022697, 229.0], [104.622299, 123.0], [111.007103, 177.0], [113.023201, 892.0], [138.989899, 162.0], [149.794907, 146.0], [173.044403, 138.0], [175.024399, 169.0], [237.889404, 126.0], [544.795227, 151.0], [557.258911, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 133.9526 Da; putative annotation: N/A; putative formula: H-2N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "298.993000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_MBQ:scan:3105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353183", "EXTRACTSCAN": "31644", "SCANS": "31644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-055e-1390000000-ed0cb0f5f5c49771098e"}, "peaks": [[67.3368, 97.0], [69.308098, 113.0], [83.049103, 225.0], [83.960297, 109.0], [89.917397, 106.0], [92.994797, 523.0], [142.821396, 111.0], [146.986298, 575.0], [165.031494, 125.0], [166.991302, 103.0], [168.988907, 281.0], [182.986496, 243.0], [190.990707, 116.0], [192.988998, 505.0], [204.989197, 485.0], [208.983505, 999.0], [210.998795, 155.0], [218.986496, 283.0], [222.826996, 260.0], [228.989304, 226.0], [232.984299, 718.0], [238.992706, 413.0], [254.987106, 172.0], [259.00119, 225.0], [278.984985, 893.0], [292.231506, 112.0], [298.977814, 722.0], [299.151794, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 328.0936 Da; putative annotation: N/A; putative formula: C12H17N4O5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:1792", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353184", "EXTRACTSCAN": "31645", "SCANS": "31645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-4920000000-a09abad17ca09307cbdc"}, "peaks": [[59.012501, 238.0], [61.9869, 136.0], [71.012497, 337.0], [72.991699, 89.0], [73.027901, 79.0], [83.012299, 60.0], [85.027901, 168.0], [87.007301, 196.0], [88.986504, 144.0], [89.023003, 738.0], [95.0121, 83.0], [99.007103, 100.0], [101.0233, 230.0], [109.028198, 333.0], [113.023003, 344.0], [121.027901, 199.0], [123.043999, 98.0], [127.038696, 73.0], [135.044006, 508.0], [145.0289, 59.0], [150.030807, 457.0], [151.038895, 717.0], [153.054794, 243.0], [161.023895, 68.0], [163.039398, 61.0], [177.054993, 64.0], [179.034103, 161.0], [181.587296, 57.0], [182.021301, 127.0], [187.040604, 71.0], [193.049301, 163.0], [197.044601, 999.0], [197.060898, 91.0], [211.060806, 62.0], [215.071396, 68.0], [239.054703, 451.0], [253.070206, 61.0], [255.065903, 123.0], [271.064087, 84.0], [271.097992, 134.0], [273.11319, 61.0], [297.077209, 104.0], [299.076691, 88.0], [327.087006, 66.0], [328.144501, 56.0], [329.103088, 106.0], [344.314789, 56.0], [359.136597, 121.0], [401.107513, 73.0], [521.186829, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 60.059 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "170.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC08_Hilic_neg:scan:1637", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353185", "EXTRACTSCAN": "31646", "SCANS": "31646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-6900000000-8a30ec9161961fc7ca72"}, "peaks": [[60.0182, 82.0], [61.989498, 234.0], [65.007599, 34.0], [65.014397, 266.0], [66.002403, 104.0], [68.010399, 35.0], [69.008301, 79.0], [70.026604, 18.0], [71.011101, 90.0], [74.0252, 146.0], [80.016403, 19.0], [81.045799, 57.0], [82.037697, 154.0], [83.007202, 78.0], [83.022697, 174.0], [85.006302, 59.0], [86.025597, 20.0], [96.041603, 146.0], [97.041801, 42.0], [98.026299, 84.0], [99.022102, 106.0], [110.0261, 89.0], [112.011497, 90.0], [113.025002, 113.0], [116.020203, 160.0], [124.076797, 604.0], [126.0896, 999.0], [143.019608, 38.0], [143.037399, 305.0], [144.019302, 102.0], [152.072601, 79.0], [155.026901, 26.0], [170.085907, 305.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Chloro-9H-carbazole (delta mass: 57.7918 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.819000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:SF_12C_WT1_NEG:scan:3468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353186", "EXTRACTSCAN": "31647", "SCANS": "31647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0090000000-9b589d9c30dde592fe9f"}, "peaks": [[72.008797, 17.0], [181.006104, 35.0], [183.003204, 23.0], [198.032806, 103.0], [200.029602, 95.0], [219.845398, 465.0], [221.842407, 999.0], [239.9888, 21.0], [257.819305, 56.0], [257.987915, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Chloro-1-methyl-1H-pyrrole-2-carboxylic acid (delta mass: 76.0008 Da; putative annotation: N/A; putative formula: C2H6O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_27NEG:scan:2869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353187", "EXTRACTSCAN": "31648", "SCANS": "31648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fkc-0900000000-6205c2e8b8c40a8a8d31"}, "peaks": [[51.901901, 39.0], [53.960098, 41.0], [60.125, 36.0], [63.534199, 40.0], [92.956802, 39.0], [99.945801, 273.0], [100.004204, 376.0], [101.9412, 209.0], [102.709198, 38.0], [105.022301, 240.0], [106.029701, 69.0], [109.016899, 48.0], [109.451202, 35.0], [123.028198, 61.0], [123.032799, 955.0], [124.040398, 80.0], [138.017593, 380.0], [139.996399, 56.0], [143.227097, 39.0], [143.935501, 166.0], [145.930801, 83.0], [146.022507, 190.0], [159.492599, 38.0], [164.033096, 50.0], [172.001602, 177.0], [190.003403, 72.0], [190.012695, 999.0], [227.172806, 37.0], [234.003098, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 129.0593 Da; putative annotation: N/A; putative formula: C9H7N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_4:scan:6921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353188", "EXTRACTSCAN": "31649", "SCANS": "31649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9553000000-a32b707e41be64ca2ac3"}, "peaks": [[57.033199, 45.0], [59.012402, 408.0], [67.422699, 39.0], [71.012398, 292.0], [72.9916, 236.0], [74.023201, 999.0], [75.007301, 396.0], [78.957901, 71.0], [85.027802, 263.0], [87.007301, 195.0], [95.012398, 101.0], [96.958199, 211.0], [96.968399, 56.0], [99.007103, 146.0], [100.903, 52.0], [113.022797, 593.0], [113.139397, 48.0], [113.909302, 73.0], [115.002701, 66.0], [116.970596, 70.0], [117.017601, 79.0], [124.0056, 60.0], [141.014893, 69.0], [172.095993, 913.0], [175.023102, 184.0], [181.8965, 58.0], [202.1064, 523.0], [202.189194, 48.0], [222.953003, 61.0], [240.087204, 232.0], [240.122696, 814.0], [243.878998, 137.0], [254.100494, 61.0], [261.888794, 308.0], [279.898285, 53.0], [285.740204, 52.0], [303.843811, 130.0], [322.00119, 87.0], [322.095001, 931.0], [322.129608, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 42.9881 Da; putative annotation: N/A; putative formula: CHNO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.044000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_15-02:scan:165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353189", "EXTRACTSCAN": "31650", "SCANS": "31650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9710000000-195e0d8e3a64405cb9b7"}, "peaks": [[57.033699, 142.0], [59.0131, 203.0], [71.0131, 237.0], [72.992401, 160.0], [73.028801, 212.0], [75.008202, 154.0], [78.958397, 203.0], [80.9646, 364.0], [83.013199, 189.0], [83.049599, 97.0], [85.028999, 192.0], [87.008202, 481.0], [87.044601, 92.0], [89.023903, 141.0], [96.959801, 248.0], [96.969299, 999.0], [97.029198, 142.0], [99.008598, 77.0], [99.044998, 180.0], [101.024101, 205.0], [104.035103, 177.0], [105.019302, 99.0], [111.008797, 112.0], [111.044899, 81.0], [113.0243, 206.0], [114.056, 76.0], [115.003601, 246.0], [115.040001, 182.0], [118.980904, 82.0], [126.055901, 196.0], [127.003601, 461.0], [127.076302, 101.0], [128.035294, 88.0], [129.019394, 114.0], [138.019501, 278.0], [143.034805, 79.0], [145.014206, 78.0], [145.050705, 122.0], [145.086899, 282.0], [148.040405, 100.0], [155.034897, 82.0], [173.0457, 92.0], [189.004501, 131.0], [190.087708, 97.0], [192.077805, 145.0], [217.108307, 129.0], [233.067093, 192.0], [233.1035, 145.0], [234.044495, 185.0], [234.098602, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCOSE (delta mass: 538.3899 Da; putative annotation: N/A; putative formula: C30H55N2O4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "717.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4397", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353190", "EXTRACTSCAN": "31651", "SCANS": "31651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-8940000100-34f7fc117aa44e92637f"}, "peaks": [[55.172798, 59.0], [58.402199, 70.0], [59.012798, 307.0], [60.3512, 54.0], [61.743999, 59.0], [62.408199, 67.0], [65.855103, 55.0], [71.012802, 519.0], [73.028397, 81.0], [74.468903, 71.0], [75.007698, 165.0], [75.022102, 60.0], [82.513603, 78.0], [83.109497, 60.0], [85.028503, 402.0], [87.007797, 174.0], [87.789398, 65.0], [89.023499, 125.0], [89.632797, 67.0], [99.007698, 80.0], [101.702904, 68.0], [103.069504, 92.0], [110.741699, 71.0], [113.023499, 601.0], [160.981995, 60.0], [161.045395, 66.0], [172.954193, 62.0], [173.657104, 61.0], [197.117905, 999.0], [198.121399, 145.0], [199.133606, 400.0], [200.634201, 57.0], [200.757797, 59.0], [210.707504, 61.0], [251.300903, 59.0], [253.092896, 120.0], [255.233002, 706.0], [272.771393, 57.0], [284.999512, 58.0], [303.504486, 196.0], [319.065186, 63.0], [405.420197, 63.0], [426.858093, 62.0], [428.076904, 76.0], [704.663086, 72.0], [716.496399, 238.0], [717.496582, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 276.1728 Da; putative annotation: N/A; putative formula: C17H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ163_neg_1:scan:3156", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353191", "EXTRACTSCAN": "31652", "SCANS": "31652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-9421300000-e2906f54d994483abc41"}, "peaks": [[50.686199, 106.0], [54.2869, 108.0], [57.0336, 316.0], [57.206699, 117.0], [59.012798, 913.0], [71.012802, 158.0], [71.0494, 130.0], [72.992104, 406.0], [73.028397, 344.0], [78.918098, 191.0], [79.956299, 142.0], [80.964104, 126.0], [83.049103, 187.0], [85.028801, 238.0], [87.0075, 303.0], [95.0495, 121.0], [96.959396, 329.0], [97.0289, 118.0], [97.064697, 122.0], [99.044098, 180.0], [101.059502, 148.0], [109.064796, 146.0], [111.044197, 175.0], [113.023499, 241.0], [121.064499, 152.0], [125.059196, 165.0], [126.903999, 605.0], [137.060394, 151.0], [137.096497, 177.0], [157.703293, 133.0], [163.112, 192.0], [175.113907, 129.0], [189.128204, 123.0], [218.529602, 999.0], [218.555206, 141.0], [275.16571, 114.0], [289.181488, 138.0], [303.159088, 174.0], [333.169403, 146.0], [339.272614, 131.0], [377.199188, 174.0], [395.208588, 282.0], [403.176788, 273.0], [421.188385, 170.0], [427.55661, 132.0], [439.138489, 546.0], [439.2052, 709.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 680.0955 Da; putative annotation: N/A; putative formula: C39H20O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SPC-WM_n:scan:6615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353192", "EXTRACTSCAN": "31653", "SCANS": "31653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gwr-5912003000-9e2e15dfb02ea7d7aaa3"}, "peaks": [[89.023697, 999.0], [93.274101, 65.0], [101.023697, 748.0], [103.728203, 75.0], [113.023697, 412.0], [114.841599, 49.0], [119.034203, 211.0], [128.630905, 60.0], [143.034103, 85.0], [154.749695, 66.0], [161.045197, 101.0], [179.057205, 71.0], [225.861603, 50.0], [261.774689, 65.0], [280.264709, 163.0], [305.016388, 88.0], [305.058411, 256.0], [323.333588, 87.0], [382.573792, 51.0], [394.367889, 68.0], [456.199402, 56.0], [606.636414, 63.0], [632.602783, 419.0], [633.601196, 156.0], [650.614319, 63.0], [715.713074, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 516.3262 Da; putative annotation: N/A; putative formula: C33H45N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.435000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_GE4_01_8329:scan:336", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353193", "EXTRACTSCAN": "31654", "SCANS": "31654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-1901101050-f14e7f6c066bc27c8afb"}, "peaks": [[71.017097, 126.0], [89.024597, 214.0], [117.013702, 100.0], [119.035301, 484.0], [129.027695, 100.0], [141.016205, 91.0], [143.025604, 64.0], [161.043701, 300.0], [171.9319, 72.0], [179.057007, 999.0], [188.116592, 127.0], [193.045197, 68.0], [209.056, 73.0], [236.094299, 39.0], [248.169205, 22.0], [258.132904, 78.0], [263.104797, 43.0], [304.150208, 68.0], [323.094299, 74.0], [338.872192, 46.0], [340.848602, 23.0], [367.206909, 28.0], [380.175812, 30.0], [383.059998, 108.0], [393.100494, 76.0], [399.050903, 67.0], [411.166687, 68.0], [417.591797, 47.0], [421.318298, 46.0], [454.222687, 44.0], [458.257812, 37.0], [491.099915, 36.0], [548.339722, 45.0], [571.100281, 42.0], [629.381592, 35.0], [631.38147, 311.0], [632.35553, 21.0], [649.407288, 44.0], [674.010925, 30.0], [682.217224, 60.0], [722.408813, 62.0], [732.201782, 47.0], [810.216675, 42.0], [810.475586, 53.0], [811.447876, 989.0], [811.532471, 83.0], [812.464478, 288.0], [812.555725, 45.0], [855.39502, 22.0], [857.45343, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rubranoside A (delta mass: 180.0403 Da; putative annotation: N/A; putative formula: C5H14N2O-1P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090708:S3_T0-52_NEG:scan:1531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353194", "EXTRACTSCAN": "31655", "SCANS": "31655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0009104000-df606b8c9c5cf956607b"}, "peaks": [[213.198395, 14.0], [245.428802, 12.0], [276.213593, 11.0], [331.121399, 31.0], [331.154388, 999.0], [341.086792, 251.0], [387.835907, 14.0], [442.398987, 13.0], [449.595612, 12.0], [475.196289, 95.0], [491.193115, 25.0], [493.201904, 14.0], [495.163788, 109.0], [511.374115, 17.0], [523.457825, 13.0], [532.19397, 12.0], [590.681702, 14.0], [595.190918, 39.0], [607.196777, 132.0], [613.207825, 25.0], [614.939514, 12.0], [625.213379, 176.0], [637.212585, 21.0], [643.213684, 125.0], [655.214783, 126.0], [672.245178, 21.0], [673.245422, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 312.2315 Da; putative annotation: N/A; putative formula: C19H28N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-1_neg:scan:8951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353195", "EXTRACTSCAN": "31656", "SCANS": "31656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000001039-2165769d50aee01291f5"}, "peaks": [[179.055496, 18.0], [329.232788, 76.0], [653.320618, 41.0], [653.34137, 42.0], [695.352417, 106.0], [737.367615, 25.0], [755.366089, 44.0], [815.397522, 109.0], [815.428284, 29.0], [857.350586, 16.0], [857.407776, 190.0], [892.421997, 13.0], [899.416382, 38.0], [917.437195, 105.0], [931.353271, 33.0], [977.287903, 25.0], [977.443481, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 430.2785 Da; putative annotation: N/A; putative formula: C22H43N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.314000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC105:scan:578", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353196", "EXTRACTSCAN": "31657", "SCANS": "31657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0wt9-8947000000-9e9cdf7bdb8fcda3d531"}, "peaks": [[53.013199, 22.0], [58.625198, 22.0], [58.894001, 27.0], [59.012199, 113.0], [60.608002, 23.0], [62.962502, 177.0], [69.991302, 27.0], [71.012299, 65.0], [72.991501, 514.0], [83.295898, 27.0], [85.027901, 120.0], [91.903999, 40.0], [92.926598, 47.0], [95.012604, 26.0], [103.002197, 32.0], [112.9841, 128.0], [113.023102, 338.0], [115.919296, 113.0], [129.054306, 53.0], [158.974594, 37.0], [160.841705, 29.0], [175.023499, 112.0], [177.127396, 480.0], [242.2883, 26.0], [261.483887, 27.0], [269.134888, 613.0], [270.13681, 34.0], [353.161011, 999.0], [354.164795, 67.0], [354.618591, 29.0], [384.769012, 30.0], [428.679993, 39.0], [555.362915, 32.0], [587.434082, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 28.9796 Da; putative annotation: N/A; putative formula: NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_137:scan:2266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353197", "EXTRACTSCAN": "31658", "SCANS": "31658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-6900000000-e4ab5fa67df2dbc13708"}, "peaks": [[50.088699, 149.0], [50.0909, 162.0], [53.257599, 135.0], [55.1805, 132.0], [59.014, 274.0], [64.197899, 127.0], [64.5065, 119.0], [77.645897, 188.0], [85.028397, 458.0], [95.010803, 167.0], [109.029503, 171.0], [113.024803, 366.0], [122.8209, 170.0], [152.015503, 571.0], [153.021698, 250.0], [178.265701, 162.0], [181.050201, 999.0], [185.919693, 140.0], [252.084595, 176.0], [328.103912, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 27.0109 Da; putative annotation: N/A; putative formula: CHN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-rf:scan:3409", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353198", "EXTRACTSCAN": "31659", "SCANS": "31659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-3567c629274842c2e852"}, "peaks": [[57.031601, 65.0], [59.007702, 131.0], [61.9818, 65.0], [62.984901, 65.0], [65.036903, 56.0], [72.004303, 196.0], [73.022697, 65.0], [74.022903, 65.0], [78.913597, 56.0], [81.027496, 56.0], [83.015602, 56.0], [89.025002, 56.0], [92.048401, 65.0], [94.015198, 56.0], [95.018097, 56.0], [97.066101, 56.0], [98.019699, 56.0], [100.0364, 433.0], [102.042397, 56.0], [109.023499, 65.0], [113.015602, 65.0], [116.043098, 999.0], [123.033798, 65.0], [142.060806, 452.0], [143.074402, 65.0], [144.071304, 65.0], [150.004898, 56.0], [153.051407, 65.0], [155.062698, 131.0], [156.084702, 131.0], [156.290207, 56.0], [156.589005, 56.0], [157.072998, 65.0], [157.889603, 65.0], [158.096298, 131.0], [158.440994, 56.0], [166.063095, 65.0], [168.083099, 131.0], [169.019104, 56.0], [170.860306, 56.0], [181.081299, 56.0], [183.083893, 65.0], [184.081696, 56.0], [184.549194, 56.0], [185.105194, 262.0], [187.710907, 56.0], [201.030701, 56.0], [209.045807, 56.0], [211.123596, 65.0], [229.014297, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucono-delta-lactone - 40.0 eV (delta mass: 130.0432 Da; putative annotation: N/A; putative formula: C2H6N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0261_1:scan:902", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353199", "EXTRACTSCAN": "31660", "SCANS": "31660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5419000000-07597956af171f3af427"}, "peaks": [[59.012501, 16.0], [61.987, 14.0], [71.012497, 49.0], [72.991798, 65.0], [75.024597, 45.0], [84.012497, 24.0], [85.009003, 113.0], [85.028198, 15.0], [87.007401, 19.0], [89.023102, 20.0], [97.999496, 21.0], [99.0075, 278.0], [101.003799, 71.0], [103.019501, 29.0], [113.023102, 31.0], [115.019501, 19.0], [129.035202, 54.0], [131.033798, 74.0], [143.014603, 15.0], [157.030197, 48.0], [175.040695, 29.0], [185.025101, 18.0], [187.040802, 15.0], [188.059998, 27.0], [189.056702, 171.0], [191.936096, 10.0], [215.035904, 17.0], [217.051605, 59.0], [232.038803, 13.0], [245.046295, 10.0], [246.067001, 13.0], [247.062805, 59.0], [250.072403, 11.0], [264.029205, 21.0], [306.087585, 143.0], [306.983795, 11.0], [307.083893, 999.0], [307.193604, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 5.9008 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353200", "EXTRACTSCAN": "31661", "SCANS": "31661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j6r-7950000000-f2549a0d494d621dc676"}, "peaks": [[51.515999, 127.0], [59.012501, 517.0], [71.012299, 353.0], [75.0075, 214.0], [85.028, 500.0], [87.007599, 192.0], [95.012497, 181.0], [99.007401, 209.0], [113.022797, 376.0], [115.002403, 182.0], [127.770897, 153.0], [132.485107, 183.0], [138.018707, 171.0], [145.919098, 172.0], [153.042206, 651.0], [168.065704, 601.0], [180.029297, 455.0], [211.047897, 783.0], [226.071106, 999.0], [396.201202, 170.0], [402.104309, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 129.0069 Da; putative annotation: N/A; putative formula: C5H7NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:7507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353201", "EXTRACTSCAN": "31662", "SCANS": "31662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-5691000000-995586e6a1ca76eb17da"}, "peaks": [[59.019001, 191.0], [59.030602, 65.0], [71.012901, 98.0], [73.028702, 41.0], [74.024902, 924.0], [81.975197, 29.0], [83.0177, 111.0], [85.031403, 107.0], [87.006897, 39.0], [89.024597, 55.0], [95.019897, 21.0], [95.051598, 21.0], [97.027901, 31.0], [113.029999, 73.0], [122.0383, 23.0], [123.078697, 82.0], [125.021698, 95.0], [134.037903, 49.0], [135.077393, 49.0], [137.055496, 124.0], [146.001801, 115.0], [148.026398, 77.0], [148.076401, 52.0], [160.019302, 40.0], [161.074905, 54.0], [172.989899, 181.0], [173.007996, 42.0], [174.000305, 584.0], [174.012405, 28.0], [175.002197, 91.0], [176.016998, 239.0], [178.026703, 21.0], [178.121399, 57.0], [179.033905, 28.0], [191.003998, 44.0], [199.098694, 30.0], [201.132294, 30.0], [201.995697, 999.0], [203.001205, 106.0], [203.138107, 83.0], [204.013306, 325.0], [229.988098, 730.0], [230.991196, 177.0], [247.140793, 133.0], [249.150604, 67.0], [260.170898, 51.0], [261.200012, 154.0], [278.218109, 71.0], [322.039307, 76.0], [322.2117, 333.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 104.0315 Da; putative annotation: N/A; putative formula: C4H10O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RC:scan:3099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353202", "EXTRACTSCAN": "31663", "SCANS": "31663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002u-1920000000-5a1200b1c9d61c940396"}, "peaks": [[57.033199, 139.0], [59.012501, 241.0], [71.012497, 177.0], [72.991699, 156.0], [83.012398, 36.0], [85.028099, 69.0], [89.022903, 206.0], [91.801598, 48.0], [93.033096, 40.0], [96.958603, 60.0], [99.0438, 104.0], [101.023003, 327.0], [109.028, 41.0], [113.023102, 112.0], [119.033699, 71.0], [121.027802, 52.0], [123.0438, 86.0], [125.023201, 68.0], [130.0858, 42.0], [133.028198, 55.0], [134.035995, 456.0], [135.0439, 585.0], [147.044296, 40.0], [149.059601, 117.0], [151.0755, 61.0], [160.015396, 471.0], [161.023102, 209.0], [164.082901, 70.0], [165.054703, 40.0], [165.090897, 199.0], [173.059799, 120.0], [175.039001, 999.0], [176.046997, 208.0], [177.018204, 50.0], [178.025894, 53.0], [179.033798, 160.0], [179.070404, 55.0], [191.070404, 474.0], [192.042099, 43.0], [193.049698, 885.0], [197.044693, 186.0], [207.065201, 179.0], [220.037003, 45.0], [230.081497, 57.0], [235.060501, 823.0], [236.0923, 39.0], [248.093002, 74.0], [265.071899, 80.0], [295.079315, 52.0], [295.109406, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,10-Dihydroxy-4,6-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3(20),4,6,8,15,18-heptaen-12-one (delta mass: 12.0209 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS6735:mtab_DeepDOM_mega_FTLC_98:scan:1701", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353203", "EXTRACTSCAN": "31664", "SCANS": "31664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-0029000000-e2bf7a136a0787f4e729"}, "peaks": [[151.014206, 11.0], [181.020401, 13.0], [189.079193, 15.0], [192.812805, 11.0], [201.062103, 10.0], [207.121399, 21.0], [221.130707, 16.0], [233.053101, 65.0], [235.064407, 29.0], [244.985397, 22.0], [246.966797, 15.0], [250.979904, 57.0], [259.120209, 28.0], [261.110413, 11.0], [263.101715, 50.0], [277.138794, 129.0], [279.013092, 19.0], [281.195892, 15.0], [289.101898, 20.0], [293.175507, 33.0], [295.223206, 128.0], [303.203308, 50.0], [307.109192, 30.0], [309.199799, 17.0], [311.114105, 15.0], [319.172913, 12.0], [321.149811, 308.0], [323.240509, 14.0], [333.137604, 10.0], [337.150513, 57.0], [339.072601, 999.0], [339.689911, 20.0], [347.038208, 46.0], [351.115295, 93.0], [354.864288, 11.0], [364.543396, 24.0], [365.091309, 575.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 561.5466 Da; putative annotation: N/A; putative formula: C33H67N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "740.603000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:540_SPC-WM_n:scan:5526", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353204", "EXTRACTSCAN": "31665", "SCANS": "31665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-5955000000-4991d53c3e6d4a1bf640"}, "peaks": [[85.028702, 124.0], [87.007896, 72.0], [89.023598, 999.0], [101.023697, 949.0], [113.023697, 542.0], [119.034203, 288.0], [143.034302, 83.0], [161.044998, 58.0], [196.666702, 60.0], [224.843704, 63.0], [229.334198, 64.0], [281.248688, 958.0], [297.280701, 90.0], [305.024902, 201.0], [305.248108, 223.0], [306.251495, 66.0], [309.297394, 71.0], [319.264801, 202.0], [320.267487, 212.0], [321.271515, 103.0], [322.311401, 74.0], [578.54657, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 274.1212 Da; putative annotation: N/A; putative formula: C9H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_49:scan:2566", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353205", "EXTRACTSCAN": "31666", "SCANS": "31666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-8910000000-3f8756964440f350e47b"}, "peaks": [[57.034199, 540.0], [59.0135, 999.0], [71.013397, 159.0], [72.992798, 353.0], [73.029198, 488.0], [80.965202, 181.0], [83.050102, 279.0], [85.029297, 268.0], [87.008499, 487.0], [87.044899, 318.0], [95.049896, 175.0], [96.959702, 155.0], [97.029099, 384.0], [97.065498, 179.0], [99.008797, 170.0], [99.045303, 288.0], [101.0243, 178.0], [107.0494, 200.0], [109.065598, 229.0], [111.008003, 155.0], [111.044502, 360.0], [112.9851, 358.0], [113.024399, 173.0], [113.060501, 200.0], [115.039902, 217.0], [116.928101, 333.0], [123.081299, 288.0], [125.060204, 238.0], [126.9048, 296.0], [135.081604, 167.0], [137.060501, 226.0], [137.096802, 157.0], [139.038696, 139.0], [139.076096, 237.0], [146.448196, 168.0], [146.458206, 189.0], [146.479507, 197.0], [146.490097, 205.0], [149.097107, 246.0], [151.040207, 160.0], [151.077103, 141.0], [173.097198, 144.0], [187.113998, 176.0], [191.106796, 142.0], [217.123703, 175.0], [257.158203, 157.0], [257.189392, 229.0], [273.113708, 149.0], [301.1828, 192.0], [319.193115, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 334.1259 Da; putative annotation: Ethyl 4-O-(4-carboxy-3-hydroxy-3-methylbutanoyl)-.beta.-D-glucopyranoside; putative formula: C14H22O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_10_TOP5_HU_Combinado_1_neg:scan:2184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353206", "EXTRACTSCAN": "31667", "SCANS": "31667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9622000000-dc4d65256135a63db089"}, "peaks": [[57.121101, 39.0], [59.011101, 78.0], [59.013901, 999.0], [59.062698, 40.0], [60.013901, 40.0], [60.431801, 42.0], [66.879204, 55.0], [68.995697, 57.0], [71.013802, 386.0], [72.504898, 50.0], [73.029503, 183.0], [78.959099, 61.0], [83.013901, 73.0], [85.0298, 122.0], [88.501503, 59.0], [93.034401, 70.0], [96.970001, 50.0], [99.009201, 56.0], [101.024696, 277.0], [103.762703, 46.0], [107.014198, 54.0], [111.045303, 85.0], [113.0243, 62.0], [125.023903, 58.0], [127.040199, 107.0], [139.040497, 85.0], [143.035202, 92.0], [147.066605, 417.0], [161.045593, 164.0], [173.867798, 58.0], [182.133804, 54.0], [189.076904, 97.0], [251.774094, 60.0], [291.1091, 533.0], [309.119385, 596.0], [351.130188, 87.0], [364.079498, 64.0], [369.343506, 70.0], [439.86261, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 178.0997 Da; putative annotation: N/A; putative formula: C11H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353207", "EXTRACTSCAN": "31668", "SCANS": "31668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uka-9810100000-6f897b0d7b7728b5e672"}, "peaks": [[57.033501, 198.0], [59.012901, 493.0], [69.0336, 184.0], [71.012703, 247.0], [72.992302, 495.0], [73.028397, 469.0], [75.007698, 403.0], [83.049202, 172.0], [85.028198, 250.0], [87.007896, 415.0], [87.044098, 170.0], [89.022903, 102.0], [95.049103, 224.0], [97.028198, 354.0], [99.007797, 182.0], [99.044601, 340.0], [101.023201, 276.0], [107.049103, 161.0], [109.028297, 124.0], [109.064796, 118.0], [111.044197, 211.0], [113.023102, 183.0], [113.059799, 127.0], [115.039001, 144.0], [121.0644, 118.0], [123.043999, 274.0], [123.080399, 112.0], [125.023201, 116.0], [125.0597, 146.0], [131.034103, 198.0], [135.044205, 121.0], [135.080307, 96.0], [137.059998, 255.0], [139.038696, 181.0], [139.075302, 133.0], [141.055603, 130.0], [149.060501, 157.0], [151.075897, 149.0], [153.054596, 183.0], [162.838699, 125.0], [163.076294, 129.0], [177.054092, 101.0], [177.091599, 122.0], [179.070206, 116.0], [181.086197, 150.0], [219.063293, 600.0], [303.164307, 162.0], [367.139404, 179.0], [385.152496, 110.0], [403.158112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 68.021 Da; putative annotation: N/A; putative formula: N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_2:scan:438", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353208", "EXTRACTSCAN": "31669", "SCANS": "31669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-2900000000-ac20e492b31d1997c6d0"}, "peaks": [[59.014099, 604.0], [82.0299, 51.0], [85.029701, 104.0], [95.051598, 164.0], [99.045898, 56.0], [111.018204, 414.0], [111.052902, 178.0], [113.035599, 60.0], [125.044701, 126.0], [139.051102, 605.0], [144.049698, 135.0], [156.985199, 211.0], [157.123001, 458.0], [174.995407, 372.0], [187.057693, 999.0], [217.003601, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 30.0985 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_B2:scan:855", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353209", "EXTRACTSCAN": "31670", "SCANS": "31670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a70-9402000000-123fac5bbd5a03c2fae3"}, "peaks": [[50.443802, 133.0], [53.8876, 146.0], [54.6702, 134.0], [59.013199, 999.0], [71.013199, 253.0], [73.0289, 235.0], [75.008202, 318.0], [75.078697, 180.0], [85.0289, 368.0], [87.0084, 207.0], [87.044899, 234.0], [97.029297, 172.0], [99.044998, 345.0], [111.044998, 225.0], [113.060997, 281.0], [125.0606, 269.0], [139.075806, 216.0], [145.085602, 167.0], [159.102402, 215.0], [163.077499, 188.0], [177.056396, 235.0], [357.097412, 189.0], [382.613495, 181.0], [387.202606, 574.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Val-Asn (delta mass: 41.0267 Da; putative annotation: N/A; putative formula: C2H3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_D_FrNEG:scan:8039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353210", "EXTRACTSCAN": "31671", "SCANS": "31671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3900000000-a00a388711df37d1ff2f"}, "peaks": [[58.028999, 52.0], [58.029301, 83.0], [58.029499, 132.0], [58.029701, 83.0], [58.0299, 40.0], [70.028702, 71.0], [70.028999, 212.0], [70.029297, 377.0], [70.029602, 518.0], [70.0299, 434.0], [70.030098, 258.0], [70.030403, 93.0], [96.008598, 42.0], [96.009102, 45.0], [96.959503, 49.0], [96.9599, 55.0], [96.960403, 45.0], [113.034203, 41.0], [113.034698, 99.0], [113.035301, 162.0], [113.035896, 165.0], [113.0364, 105.0], [113.037003, 48.0], [114.017799, 124.0], [114.018402, 408.0], [114.018997, 730.0], [114.019501, 999.0], [114.020103, 824.0], [114.020699, 489.0], [114.021301, 179.0], [114.021797, 42.0], [138.548798, 36.0], [154.097794, 34.0], [154.098694, 47.0], [154.099594, 45.0], [156.110992, 52.0], [156.112, 188.0], [156.1129, 397.0], [156.1138, 619.0], [156.1147, 634.0], [156.115707, 417.0], [156.116592, 207.0], [156.117493, 58.0], [214.4534, 36.0], [227.148193, 55.0], [227.149796, 110.0], [227.151505, 160.0], [227.153107, 142.0], [227.154694, 85.0], [265.75351, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 53.9872 Da; putative annotation: N/A; putative formula: CH-2N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.122000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:5733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353211", "EXTRACTSCAN": "31672", "SCANS": "31672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-0901000000-d26de43c2a4717501b79"}, "peaks": [[68.315498, 57.0], [70.791702, 55.0], [71.901299, 57.0], [89.628998, 71.0], [92.067902, 59.0], [134.036804, 142.0], [135.044006, 100.0], [146.036301, 196.0], [148.744507, 183.0], [148.7556, 170.0], [149.059799, 555.0], [161.059799, 200.0], [164.046906, 88.0], [165.054703, 490.0], [166.062302, 136.0], [167.070297, 862.0], [173.539902, 365.0], [179.070297, 999.0], [221.0811, 205.0], [305.978699, 63.0], [315.122589, 228.0], [327.124603, 168.0], [345.133514, 112.0], [363.144409, 360.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine 3-O-sulfate (delta mass: 92.073 Da; putative annotation: N/A; putative formula: C6H8N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353212", "EXTRACTSCAN": "31673", "SCANS": "31673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0159-1910000000-db99c992aefaebf24f40"}, "peaks": [[65.441399, 55.0], [69.555199, 43.0], [70.209099, 44.0], [71.023598, 95.0], [93.032997, 162.0], [93.9002, 50.0], [109.075798, 58.0], [111.091301, 186.0], [114.281601, 50.0], [123.043602, 188.0], [125.4431, 45.0], [132.020401, 279.0], [133.027893, 509.0], [138.865494, 47.0], [148.038895, 113.0], [157.609604, 51.0], [164.026596, 47.0], [165.492294, 42.0], [166.097504, 999.0], [173.047104, 71.0], [200.058197, 135.0], [218.043304, 51.0], [224.307602, 49.0], [243.113098, 136.0], [247.064499, 50.0], [260.140991, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 151.938 Da; putative annotation: N/A; putative formula: C9H-2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:9519", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353213", "EXTRACTSCAN": "31674", "SCANS": "31674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6719100000-24548f443d06fbad10d8"}, "peaks": [[50.661701, 53.0], [51.117001, 56.0], [51.768902, 72.0], [52.437401, 49.0], [52.768299, 49.0], [55.787601, 59.0], [63.895302, 59.0], [66.9515, 64.0], [68.832703, 58.0], [73.153801, 59.0], [79.041801, 55.0], [80.4207, 60.0], [83.049896, 308.0], [89.1595, 54.0], [89.644897, 53.0], [92.968803, 64.0], [95.348297, 73.0], [117.135201, 67.0], [121.029404, 153.0], [125.024101, 106.0], [140.561005, 62.0], [144.364304, 61.0], [145.558395, 69.0], [151.003296, 137.0], [169.014008, 218.0], [176.270996, 63.0], [189.091904, 445.0], [190.0952, 102.0], [206.452698, 62.0], [227.007706, 73.0], [271.024811, 188.0], [300.027191, 999.0], [301.034912, 321.0], [311.128815, 427.0], [340.755615, 72.0], [402.921814, 67.0], [443.161804, 66.0], [463.087585, 133.0], [542.302673, 75.0], [609.008179, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-1H-indole (delta mass: 42.9938 Da; putative annotation: N/A; putative formula: CH2NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "174.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002509:Neg_2243_1_TP5_1_R2:scan:476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353214", "EXTRACTSCAN": "31675", "SCANS": "31675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-1fb5760739dd61c169de"}, "peaks": [[59.012798, 38.0], [96.008202, 35.0], [99.924698, 39.0], [111.005096, 27.0], [114.018799, 87.0], [115.919701, 29.0], [116.927498, 27.0], [128.049606, 42.0], [130.065308, 999.0], [130.073807, 16.0], [130.077103, 20.0], [131.068802, 75.0], [131.082001, 40.0], [154.991806, 127.0], [172.039902, 12.0], [173.117096, 23.0], [174.040405, 11.0], [174.055099, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha./.beta.-Hydroxyoxymorphone (delta mass: 62.9839 Da; putative annotation: N/A; putative formula: H2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:5834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353215", "EXTRACTSCAN": "31676", "SCANS": "31676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1997000000-5321e6ca1fe9281f2fba"}, "peaks": [[61.982498, 164.0], [72.005203, 140.0], [87.041603, 140.0], [98.027901, 140.0], [109.024803, 140.0], [128.026703, 140.0], [131.085205, 164.0], [136.050293, 140.0], [137.053802, 328.0], [139.541107, 140.0], [146.0383, 140.0], [147.060806, 140.0], [156.048004, 140.0], [160.343307, 140.0], [168.025101, 492.0], [180.0298, 140.0], [181.045807, 140.0], [184.057404, 140.0], [191.053406, 140.0], [195.048599, 140.0], [196.044998, 140.0], [199.077194, 140.0], [201.019302, 140.0], [202.106705, 140.0], [203.102997, 140.0], [204.972, 140.0], [206.001404, 140.0], [213.099396, 164.0], [215.079605, 164.0], [231.106293, 164.0], [257.065704, 164.0], [259.020813, 140.0], [263.169708, 140.0], [267.101196, 140.0], [269.038696, 140.0], [276.080505, 140.0], [277.043396, 140.0], [279.129211, 140.0], [282.908203, 140.0], [287.098206, 140.0], [292.113586, 140.0], [293.09201, 328.0], [303.11319, 164.0], [311.100311, 164.0], [321.140106, 328.0], [322.037292, 140.0], [329.117401, 140.0], [337.058411, 140.0], [347.117798, 656.0], [365.127289, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100569 Indole-3-acetaldehyde (delta mass: 44.0465 Da; putative annotation: N/A; putative formula: H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "202.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085858:22_2_scab_M_SAMPLE_WT_MYM_14_B10_Neg:scan:2001", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353216", "EXTRACTSCAN": "31677", "SCANS": "31677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2910000000-8e9eb39ab26894f93890"}, "peaks": [[71.012398, 117.0], [82.039597, 22.0], [85.0644, 120.0], [86.0597, 20.0], [87.043701, 32.0], [88.039001, 49.0], [88.046898, 16.0], [91.028702, 11.0], [93.044296, 10.0], [98.023201, 12.0], [100.075302, 63.0], [105.044701, 17.0], [106.039803, 28.0], [120.055397, 12.0], [121.050797, 19.0], [128.070496, 82.0], [130.086105, 999.0], [132.055603, 30.0], [133.039505, 26.0], [133.050705, 22.0], [134.034698, 20.0], [148.050201, 23.0], [156.065399, 12.0], [157.0513, 10.0], [158.059998, 123.0], [160.050507, 13.0], [175.061493, 54.0], [202.072098, 34.0], [202.107803, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 370.2514 Da; putative annotation: N/A; putative formula: C17H34N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.287000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353217", "EXTRACTSCAN": "31678", "SCANS": "31678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9400070000-5a1dadc29025094177e0"}, "peaks": [[57.033501, 50.0], [59.012699, 77.0], [61.457298, 19.0], [62.587299, 41.0], [71.012703, 84.0], [72.992203, 131.0], [75.007698, 378.0], [80.914703, 24.0], [85.028503, 260.0], [87.007599, 47.0], [89.023399, 40.0], [89.870399, 22.0], [96.958504, 41.0], [97.065201, 25.0], [99.007599, 28.0], [101.023003, 24.0], [103.002502, 46.0], [113.023499, 360.0], [113.739601, 19.0], [116.010597, 54.0], [126.903801, 34.0], [129.018799, 23.0], [133.013306, 35.0], [157.013596, 37.0], [193.034607, 46.0], [225.183594, 38.0], [387.25531, 74.0], [430.027893, 21.0], [501.2883, 47.0], [563.287781, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 509.4438 Da; putative annotation: N/A; putative formula: C31H59NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "688.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SPC-WM_n:scan:3260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353218", "EXTRACTSCAN": "31679", "SCANS": "31679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx9-3931400000-7d41918dcbcf72196ea2"}, "peaks": [[85.028503, 58.0], [89.023598, 739.0], [100.9328, 61.0], [101.023697, 746.0], [101.130501, 40.0], [113.023804, 381.0], [115.920097, 114.0], [119.034401, 385.0], [143.034393, 68.0], [158.975098, 99.0], [161.0448, 69.0], [198.185394, 68.0], [199.170105, 90.0], [209.199097, 41.0], [212.467606, 332.0], [219.9384, 36.0], [224.202499, 179.0], [237.222107, 47.0], [240.198303, 43.0], [263.238708, 79.0], [305.032898, 75.0], [309.084991, 41.0], [329.215698, 45.0], [338.22171, 40.0], [357.471008, 45.0], [358.674103, 46.0], [400.32959, 46.0], [432.426392, 46.0], [480.441895, 999.0], [555.345398, 45.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 76.0524 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097153_n:scan:139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353219", "EXTRACTSCAN": "31680", "SCANS": "31680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-8920000000-6f414ebb31d642e40ea5"}, "peaks": [[57.032902, 82.0], [59.012501, 147.0], [71.012299, 169.0], [73.027901, 70.0], [75.007004, 103.0], [80.9636, 34.0], [85.028, 188.0], [87.007301, 999.0], [89.022903, 112.0], [94.028, 77.0], [94.979401, 30.0], [96.958603, 261.0], [97.028, 79.0], [99.007401, 126.0], [101.023003, 101.0], [110.9245, 108.0], [113.023003, 50.0], [129.018005, 379.0], [133.013107, 93.0], [133.049194, 29.0], [135.7491, 29.0], [136.938904, 50.0], [138.919601, 324.0], [141.018204, 40.0], [151.016006, 34.0], [152.916306, 55.0], [156.998398, 300.0], [159.014008, 71.0], [159.027893, 50.0], [163.060104, 53.0], [177.039597, 71.0], [184.993393, 801.0], [253.037994, 132.0], [253.071701, 79.0], [253.093903, 659.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 46.7641 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.810000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:5:scan:1785", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353220", "EXTRACTSCAN": "31681", "SCANS": "31681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9600000000-d113ea2b8c89241da7fa"}, "peaks": [[71.014, 997.0], [72.017303, 56.0], [72.993301, 64.0], [73.0298, 14.0], [75.008904, 18.0], [83.014297, 19.0], [85.029999, 182.0], [86.033401, 11.0], [87.009399, 57.0], [89.025101, 999.0], [90.028397, 54.0], [101.025398, 204.0], [102.028702, 15.0], [113.025703, 187.0], [114.0289, 18.0], [119.035797, 22.0], [124.041298, 12.0], [131.035294, 119.0], [132.038605, 14.0], [149.044907, 72.0], [152.070908, 12.0], [158.845703, 16.0], [160.841095, 677.0], [195.809692, 287.0], [196.060303, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 234.1256 Da; putative annotation: N/A; putative formula: C14H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353221", "EXTRACTSCAN": "31682", "SCANS": "31682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6769000000-223b95bca1c20f0885dc"}, "peaks": [[57.033501, 130.0], [59.012699, 192.0], [69.033302, 76.0], [72.992104, 194.0], [73.028397, 149.0], [83.0495, 78.0], [85.028503, 136.0], [87.007599, 170.0], [95.049202, 85.0], [97.028099, 103.0], [107.049103, 81.0], [111.044197, 103.0], [113.0233, 74.0], [113.0597, 78.0], [121.064796, 85.0], [123.043999, 104.0], [125.059601, 81.0], [137.059692, 97.0], [139.0755, 76.0], [149.096298, 72.0], [151.075699, 90.0], [161.059799, 73.0], [161.096893, 82.0], [163.076508, 71.0], [175.076096, 104.0], [175.111603, 91.0], [189.091797, 94.0], [191.107498, 89.0], [201.0914, 75.0], [203.106903, 158.0], [217.123199, 100.0], [219.101898, 107.0], [225.955505, 80.0], [229.122894, 131.0], [233.117996, 73.0], [247.098099, 89.0], [247.134399, 90.0], [261.114594, 86.0], [261.148285, 89.0], [263.128693, 104.0], [273.1138, 76.0], [291.126099, 176.0], [305.139313, 162.0], [321.134705, 99.0], [321.172699, 74.0], [323.150299, 150.0], [335.11911, 120.0], [349.129211, 129.0], [367.102386, 194.0], [367.141205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose (delta mass: 47.0086 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.117000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E6_NEG:scan:4738", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353222", "EXTRACTSCAN": "31683", "SCANS": "31683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6319000000-d4fa2027e91a3a3aa9cc"}, "peaks": [[59.012501, 417.0], [71.012497, 140.0], [74.178001, 79.0], [89.023201, 125.0], [101.022903, 102.0], [129.818497, 93.0], [134.921997, 95.0], [170.027405, 86.0], [195.775696, 108.0], [247.180405, 110.0], [249.430206, 108.0], [341.109009, 114.0], [342.112091, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 122.1096 Da; putative annotation: N/A; putative formula: C9H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:14_AA_ester_V70_F2_phosphite:scan:1257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353223", "EXTRACTSCAN": "31684", "SCANS": "31684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9512000000-7d32a071074ebc1f0299"}, "peaks": [[50.1012, 46.0], [50.437401, 45.0], [55.018902, 47.0], [56.315498, 51.0], [56.397598, 46.0], [57.034401, 70.0], [59.013599, 999.0], [70.782501, 54.0], [78.958801, 99.0], [81.034302, 137.0], [83.050003, 149.0], [85.029404, 169.0], [95.050003, 101.0], [97.029297, 98.0], [99.081497, 82.0], [101.516701, 45.0], [109.029503, 110.0], [109.065697, 69.0], [113.097099, 84.0], [113.1185, 58.0], [115.039902, 170.0], [117.780098, 50.0], [118.791702, 49.0], [121.065598, 49.0], [139.112503, 96.0], [141.055496, 59.0], [147.081604, 106.0], [165.092102, 163.0], [177.128494, 214.0], [181.122894, 51.0], [201.383102, 53.0], [205.123093, 54.0], [217.978302, 60.0], [223.134003, 86.0], [224.897903, 48.0], [283.155487, 80.0], [301.165985, 515.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 221.2597 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.288000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081050:OMICS_MFB002_icMERS_0HRS_A_LIPID_010_NEG_24Jun16_Legolas_HSS-T3_A925:scan:6085", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353224", "EXTRACTSCAN": "31685", "SCANS": "31685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007k-0029000000-1b5baca04762fd26cd0e"}, "peaks": [[152.022598, 50.0], [209.310104, 74.0], [212.015793, 49.0], [221.1651, 75.0], [235.378799, 72.0], [241.140396, 88.0], [249.091904, 49.0], [255.224197, 161.0], [258.085907, 83.0], [262.143707, 120.0], [264.262299, 47.0], [273.107208, 62.0], [274.098785, 54.0], [279.239685, 78.0], [286.25061, 59.0], [289.041504, 81.0], [290.165588, 50.0], [293.117706, 92.0], [304.219604, 44.0], [305.039307, 50.0], [307.049988, 50.0], [309.381714, 345.0], [311.230499, 75.0], [315.448212, 114.0], [317.006287, 47.0], [319.283813, 95.0], [320.245697, 80.0], [322.354492, 54.0], [328.420197, 78.0], [329.213104, 144.0], [331.274902, 618.0], [332.097687, 243.0], [333.299591, 266.0], [334.019409, 66.0], [345.287811, 88.0], [346.171997, 44.0], [347.282806, 999.0], [348.246887, 148.0], [349.229492, 241.0], [351.422913, 68.0], [355.393097, 75.0], [361.279785, 59.0], [362.288696, 45.0], [363.350708, 96.0], [364.250305, 225.0], [373.368988, 703.0], [374.275299, 334.0], [376.223206, 54.0], [390.4935, 61.0], [391.427185, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 998.5115 Da; putative annotation: N/A; putative formula: C52H70N8O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1147.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:5_1_clavu_M_SAMPLE_OE_5-Media_7_A5_Neg:scan:2279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353225", "EXTRACTSCAN": "31686", "SCANS": "31686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-9400000000-cf7fd9cf2f4d7f6a53dd"}, "peaks": [[71.012199, 902.0], [75.007202, 478.0], [77.090897, 156.0], [85.027603, 762.0], [89.022797, 503.0], [99.007301, 999.0], [101.022903, 569.0], [113.023102, 801.0], [128.419006, 159.0], [131.033493, 162.0], [152.371902, 149.0], [187.696198, 155.0], [355.839996, 201.0], [396.835602, 201.0], [496.864502, 225.0], [631.2724, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 328.1317 Da; putative annotation: N/A; putative formula: C12H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2744", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353226", "EXTRACTSCAN": "31687", "SCANS": "31687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-7911000000-c3a73e51be9e9044986d"}, "peaks": [[57.0336, 233.0], [59.012798, 665.0], [71.012703, 266.0], [72.992104, 322.0], [73.028702, 999.0], [75.007698, 307.0], [83.048897, 210.0], [85.028397, 460.0], [87.008202, 341.0], [87.0438, 338.0], [95.049103, 297.0], [97.028503, 339.0], [99.007599, 256.0], [99.043999, 375.0], [101.023102, 243.0], [109.028198, 373.0], [111.007599, 290.0], [111.044098, 252.0], [113.023201, 252.0], [113.060204, 225.0], [121.064697, 371.0], [123.044403, 347.0], [125.023697, 359.0], [125.059402, 359.0], [127.0392, 331.0], [135.043594, 194.0], [135.080399, 239.0], [137.059906, 315.0], [139.039093, 207.0], [145.631699, 179.0], [149.059998, 290.0], [151.074799, 262.0], [157.049805, 231.0], [165.054596, 216.0], [167.072205, 241.0], [177.0914, 186.0], [179.071701, 210.0], [181.048904, 219.0], [189.0569, 178.0], [191.069702, 244.0], [201.091599, 219.0], [203.108093, 194.0], [263.526886, 179.0], [271.135193, 242.0], [303.154907, 375.0], [327.122711, 188.0], [331.158295, 218.0], [431.17511, 233.0], [463.196503, 364.0], [509.200287, 612.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 707.6483 Da; putative annotation: N/A; putative formula: C50H81N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "886.704000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:8286", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353227", "EXTRACTSCAN": "31688", "SCANS": "31688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hn0-9824003000-90e2d4ae0ac09e32206d"}, "peaks": [[71.012802, 594.0], [72.992104, 18.0], [73.028503, 15.0], [75.007698, 17.0], [78.958099, 16.0], [83.012703, 21.0], [85.028603, 38.0], [87.007797, 32.0], [88.039597, 13.0], [89.023499, 999.0], [95.013, 35.0], [101.023598, 726.0], [113.023697, 295.0], [119.034401, 306.0], [131.034607, 42.0], [143.034698, 59.0], [149.045303, 39.0], [152.995407, 11.0], [161.045303, 49.0], [168.042999, 18.0], [179.056, 60.0], [239.237793, 21.0], [253.093201, 43.0], [255.233307, 222.0], [256.236511, 114.0], [280.264313, 74.0], [281.248505, 41.0], [308.258789, 29.0], [308.294495, 17.0], [323.330688, 11.0], [337.310699, 13.0], [351.32489, 51.0], [351.36261, 58.0], [365.341888, 266.0], [366.345306, 256.0], [369.337494, 11.0], [379.356415, 18.0], [381.373596, 21.0], [394.367706, 20.0], [397.367615, 48.0], [408.382111, 16.0], [422.400513, 72.0], [632.634888, 13.0], [642.616821, 13.0], [660.631775, 517.0], [678.642273, 115.0], [826.694275, 51.0], [840.691101, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 206.0234 Da; putative annotation: N/A; putative formula: C4H2N10O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:586", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353228", "EXTRACTSCAN": "31689", "SCANS": "31689", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9714000000-1644e4143e7a17ceb418"}, "peaks": [[57.0336, 245.0], [59.012798, 735.0], [71.012901, 528.0], [72.992104, 494.0], [73.028503, 400.0], [75.007698, 180.0], [78.958, 254.0], [79.956299, 163.0], [80.964203, 343.0], [83.049301, 162.0], [85.028603, 663.0], [87.007896, 477.0], [96.959198, 405.0], [97.028503, 209.0], [99.007896, 266.0], [99.044403, 173.0], [101.023598, 397.0], [109.028503, 182.0], [110.023804, 181.0], [112.039497, 216.0], [113.023499, 687.0], [115.039299, 174.0], [123.044296, 197.0], [124.039497, 196.0], [127.039299, 238.0], [135.080399, 163.0], [139.0392, 256.0], [145.049896, 172.0], [147.080795, 196.0], [149.060303, 158.0], [149.096603, 166.0], [164.071503, 224.0], [165.091599, 182.0], [175.076096, 209.0], [177.076096, 161.0], [177.091705, 201.0], [192.101898, 158.0], [193.086594, 177.0], [210.793396, 303.0], [221.081894, 154.0], [237.112503, 188.0], [263.092102, 220.0], [307.083405, 200.0], [325.092102, 262.0], [351.072388, 166.0], [367.123291, 248.0], [368.100891, 501.0], [369.045105, 215.0], [369.081207, 999.0], [369.120789, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 306.2708 Da; putative annotation: N/A; putative formula: C24H34O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T19_Pre:scan:13289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353229", "EXTRACTSCAN": "31690", "SCANS": "31690", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9563200000-ebd77ebc6e8f594c99be"}, "peaks": [[50.0289, 54.0], [52.8255, 56.0], [53.093498, 53.0], [55.073002, 65.0], [56.327702, 60.0], [56.476501, 70.0], [58.201, 56.0], [58.229, 64.0], [59.0131, 283.0], [59.375401, 51.0], [59.7957, 59.0], [65.280502, 58.0], [69.1707, 65.0], [71.013199, 190.0], [78.087097, 63.0], [83.579399, 62.0], [87.008202, 74.0], [89.024002, 169.0], [91.914101, 135.0], [95.989197, 68.0], [96.969101, 90.0], [97.0653, 59.0], [97.3461, 77.0], [101.024002, 157.0], [112.685204, 56.0], [112.985603, 77.0], [113.024399, 399.0], [125.024101, 108.0], [153.421204, 65.0], [161.0457, 83.0], [169.013794, 96.0], [180.616501, 64.0], [215.128204, 89.0], [264.159698, 68.0], [277.217285, 999.0], [278.219696, 127.0], [287.222595, 66.0], [291.232391, 76.0], [292.146606, 84.0], [300.999298, 122.0], [308.150787, 71.0], [308.816711, 79.0], [319.227509, 168.0], [320.231293, 111.0], [348.597992, 91.0], [399.950195, 73.0], [428.840515, 74.0], [473.586395, 80.0], [476.909088, 83.0], [485.327301, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 111.9468 Da; putative annotation: N/A; putative formula: O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.987000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_E10:scan:65", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353230", "EXTRACTSCAN": "31691", "SCANS": "31691", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6900000000-0eb42f943c7719b4d228"}, "peaks": [[52.954601, 31.0], [56.0326, 31.0], [58.742001, 28.0], [59.013401, 94.0], [60.606998, 29.0], [63.9212, 29.0], [71.013298, 337.0], [72.992897, 137.0], [74.843903, 39.0], [75.008598, 88.0], [76.711502, 32.0], [78.784599, 31.0], [80.083397, 30.0], [81.2024, 34.0], [85.029404, 35.0], [87.008797, 67.0], [89.024101, 218.0], [97.029198, 46.0], [101.024696, 70.0], [102.962898, 34.0], [108.996498, 999.0], [109.880898, 39.0], [115.004204, 127.0], [117.018997, 41.0], [124.942497, 35.0], [127.040001, 44.0], [139.002502, 48.0], [139.041794, 43.0], [143.755997, 35.0], [155.034897, 42.0], [159.030502, 162.0], [177.040695, 168.0], [225.073105, 41.0], [240.617706, 40.0], [289.092102, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 165.0546 Da; putative annotation: N/A; putative formula: C7H7N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-milk:scan:5737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353231", "EXTRACTSCAN": "31692", "SCANS": "31692", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2932110000-e882850361b97485de17"}, "peaks": [[71.008102, 117.0], [88.752602, 117.0], [89.025497, 272.0], [90.062798, 117.0], [97.025101, 117.0], [101.023201, 136.0], [113.021698, 272.0], [115.946297, 117.0], [119.032501, 136.0], [119.929604, 117.0], [131.028595, 117.0], [139.469299, 117.0], [143.028503, 409.0], [161.044098, 272.0], [179.052704, 999.0], [182.060898, 117.0], [196.899704, 136.0], [201.980499, 117.0], [205.015701, 136.0], [208.002701, 117.0], [242.961105, 117.0], [263.071808, 117.0], [264.096191, 117.0], [265.947113, 117.0], [277.085205, 117.0], [282.966797, 117.0], [283.944, 117.0], [301.060394, 117.0], [307.808502, 117.0], [324.983093, 117.0], [325.9617, 117.0], [352.802094, 117.0], [367.065887, 136.0], [389.002594, 117.0], [405.089813, 117.0], [409.053802, 117.0], [449.20401, 117.0], [487.056091, 117.0], [487.3508, 117.0], [502.151886, 117.0], [502.451111, 117.0], [512.019287, 117.0], [529.025208, 117.0], [547.238892, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Arabinitol (delta mass: 200.0684 Da; putative annotation: N/A; putative formula: C9H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353232", "EXTRACTSCAN": "31693", "SCANS": "31693", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-9724000000-1183f5d114d6276af482"}, "peaks": [[57.033699, 62.0], [59.012798, 297.0], [71.012802, 236.0], [72.992203, 163.0], [73.028702, 119.0], [75.007698, 615.0], [81.033699, 103.0], [83.012901, 114.0], [83.0495, 111.0], [85.028397, 229.0], [87.007797, 231.0], [87.044296, 58.0], [95.0495, 73.0], [97.028503, 140.0], [99.007896, 93.0], [99.044296, 152.0], [101.023499, 293.0], [109.028801, 124.0], [111.044502, 74.0], [113.023499, 106.0], [115.039299, 130.0], [121.065002, 61.0], [123.044701, 111.0], [124.039803, 62.0], [125.024002, 75.0], [125.060204, 62.0], [127.0392, 83.0], [137.059998, 67.0], [138.055695, 72.0], [139.039902, 68.0], [141.054703, 59.0], [143.034195, 417.0], [145.050003, 74.0], [151.039597, 70.0], [167.034897, 74.0], [169.0504, 156.0], [194.082306, 66.0], [199.061203, 57.0], [201.128204, 66.0], [225.702103, 68.0], [227.055893, 88.0], [232.098099, 59.0], [245.119995, 74.0], [246.1138, 61.0], [263.13559, 65.0], [275.105286, 108.0], [289.117615, 146.0], [307.123993, 239.0], [333.1091, 113.0], [351.110413, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 96.0577 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:722", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353233", "EXTRACTSCAN": "31694", "SCANS": "31694", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9880000000-0f996797f341ef6c192d"}, "peaks": [[57.033699, 91.0], [59.012901, 376.0], [71.013, 234.0], [72.992302, 323.0], [73.028603, 367.0], [75.007896, 190.0], [76.0793, 85.0], [83.049103, 133.0], [85.028397, 262.0], [87.007797, 245.0], [87.044403, 194.0], [95.049301, 148.0], [97.028503, 167.0], [97.065399, 104.0], [99.007797, 119.0], [99.044601, 148.0], [101.0233, 167.0], [109.065002, 128.0], [111.044197, 146.0], [113.023598, 152.0], [113.060402, 161.0], [115.0392, 135.0], [121.064102, 99.0], [123.044998, 129.0], [123.0811, 103.0], [125.059601, 227.0], [127.039101, 143.0], [129.644699, 94.0], [131.034393, 97.0], [137.0961, 87.0], [139.0392, 112.0], [139.075607, 157.0], [141.054993, 133.0], [151.075607, 113.0], [155.070404, 112.0], [157.050293, 137.0], [183.102905, 99.0], [187.060501, 86.0], [195.066803, 95.0], [196.723907, 91.0], [221.496506, 91.0], [221.923599, 373.0], [240.988693, 98.0], [245.098206, 247.0], [245.128799, 86.0], [271.082611, 212.0], [271.117401, 178.0], [280.6073, 96.0], [289.092102, 665.0], [289.127991, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 52.0472 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_53:scan:2948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353234", "EXTRACTSCAN": "31695", "SCANS": "31695", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9631000000-79f64b671e76622bc904"}, "peaks": [[51.0452, 155.0], [57.034302, 627.0], [59.0135, 999.0], [71.050201, 307.0], [72.992996, 339.0], [73.028999, 570.0], [76.2005, 154.0], [83.050201, 237.0], [85.029602, 330.0], [87.008698, 311.0], [87.044899, 276.0], [90.676697, 172.0], [95.050301, 207.0], [96.959801, 247.0], [97.029602, 304.0], [97.065598, 279.0], [109.065399, 207.0], [111.008797, 170.0], [111.045502, 294.0], [113.0242, 317.0], [113.060699, 158.0], [121.065903, 226.0], [123.0812, 258.0], [123.945198, 154.0], [125.060303, 196.0], [126.904602, 596.0], [135.080902, 307.0], [137.097794, 206.0], [139.076202, 275.0], [153.091797, 188.0], [177.129501, 156.0], [182.686295, 150.0], [198.764801, 167.0], [201.128906, 176.0], [217.158798, 203.0], [243.176102, 375.0], [245.155899, 201.0], [261.152313, 207.0], [261.186493, 466.0], [287.166504, 255.0], [305.177612, 296.0], [336.661987, 159.0], [349.164795, 250.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 160.0368 Da; putative annotation: 2-KETO-3-DEOXY-D-GLUCONIC ACID; putative formula: C6H8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_4_neg:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353235", "EXTRACTSCAN": "31696", "SCANS": "31696", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9311000000-e18e213f313ced90ef7b"}, "peaks": [[55.018799, 22.0], [57.034401, 61.0], [59.014, 97.0], [61.0103, 124.0], [67.018997, 38.0], [69.031197, 26.0], [69.034599, 311.0], [71.010002, 27.0], [71.013901, 532.0], [71.050102, 54.0], [72.992897, 35.0], [73.029503, 179.0], [75.008598, 83.0], [78.959, 63.0], [81.034599, 149.0], [83.014099, 25.0], [85.010201, 64.0], [85.024803, 31.0], [85.029602, 385.0], [87.003304, 31.0], [87.008797, 999.0], [91.458298, 21.0], [95.013802, 45.0], [96.959999, 150.0], [96.969803, 29.0], [97.029503, 359.0], [99.008797, 31.0], [99.0261, 26.0], [99.045303, 31.0], [101.005203, 135.0], [103.040001, 63.0], [109.029404, 24.0], [113.024399, 83.0], [115.0037, 444.0], [115.039902, 28.0], [125.024902, 32.0], [133.014206, 101.0], [143.016907, 21.0], [143.035095, 164.0], [151.129593, 25.0], [157.014404, 66.0], [159.010498, 141.0], [175.024704, 171.0], [187.041595, 49.0], [205.052505, 287.0], [217.035904, 112.0], [218.922394, 22.0], [223.046005, 27.0], [287.549805, 21.0], [321.063904, 691.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 669.2171 Da; putative annotation: N/A; putative formula: C38H27N11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.273000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_3_1:scan:2010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353236", "EXTRACTSCAN": "31697", "SCANS": "31697", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0010012920-36a4a76bb2fcb92efc18"}, "peaks": [[89.0252, 16.0], [113.023499, 30.0], [119.037201, 27.0], [161.046494, 25.0], [179.054306, 125.0], [221.067093, 211.0], [221.083496, 28.0], [281.087006, 19.0], [341.103699, 23.0], [383.122314, 135.0], [404.123688, 17.0], [413.130493, 15.0], [485.149109, 67.0], [494.161285, 84.0], [503.166199, 17.0], [515.164795, 75.0], [545.171204, 111.0], [566.166626, 18.0], [566.179199, 20.0], [575.187622, 55.0], [575.679382, 23.0], [596.1922, 65.0], [596.690674, 35.0], [626.166321, 14.0], [647.207214, 106.0], [656.213379, 53.0], [656.729126, 15.0], [677.217407, 316.0], [677.715088, 101.0], [702.266418, 15.0], [707.178772, 15.0], [707.203979, 43.0], [707.229919, 113.0], [708.213379, 15.0], [728.238098, 141.0], [728.741211, 38.0], [737.232117, 131.0], [737.746399, 31.0], [758.241882, 999.0], [758.743408, 360.0], [788.216797, 61.0], [788.709106, 64.0], [809.256287, 218.0], [809.750488, 38.0], [809.776917, 51.0], [818.263428, 165.0], [818.759277, 33.0], [818.787415, 16.0], [827.276306, 60.0], [828.280029, 11.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 717.411 Da; putative annotation: N/A; putative formula: C41H59N5O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "898.483000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:1010", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353237", "EXTRACTSCAN": "31698", "SCANS": "31698", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6600000290-5f14ebb764f434269f9a"}, "peaks": [[66.135201, 55.0], [67.767601, 237.0], [71.012398, 118.0], [73.028099, 52.0], [85.744003, 46.0], [89.023003, 159.0], [90.492599, 57.0], [95.9953, 50.0], [101.023102, 224.0], [113.023201, 92.0], [119.033501, 150.0], [131.034698, 51.0], [161.044403, 78.0], [163.059402, 88.0], [165.740295, 55.0], [235.185806, 53.0], [333.141815, 59.0], [388.130707, 51.0], [706.436279, 62.0], [720.435913, 142.0], [781.328674, 56.0], [808.945618, 62.0], [852.486816, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(benzimidazol-2-ylthiomethyl)-4-methoxybenzaldehyde CollisionEnergy:102040 (delta mass: 75.0382 Da; putative annotation: N/A; putative formula: CH6N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095431:QC_mix_NEG_3:scan:3982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353238", "EXTRACTSCAN": "31699", "SCANS": "31699", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1019000000-edbc9be3b0b72740bf26"}, "peaks": [[57.757198, 38.0], [57.830399, 30.0], [69.174896, 29.0], [84.954002, 33.0], [94.825104, 32.0], [154.796204, 29.0], [240.066605, 27.0], [268.063507, 69.0], [287.111786, 50.0], [297.076599, 87.0], [312.088806, 130.0], [340.082489, 999.0], [372.108398, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxymethamphetamine (delta mass: 62.9992 Da; putative annotation: N/A; putative formula: HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353239", "EXTRACTSCAN": "31700", "SCANS": "31700", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-2910000000-a704503aa8401d2d4c9e"}, "peaks": [[34.9641, 82.0], [40.999802, 123.0], [59.010399, 123.0], [61.986801, 163.0], [65.0364, 82.0], [67.0177, 82.0], [68.996002, 123.0], [70.988899, 41.0], [73.964401, 41.0], [79.052902, 82.0], [79.9552, 82.0], [80.9599, 204.0], [83.006104, 41.0], [87.041199, 41.0], [93.030701, 204.0], [106.041199, 123.0], [108.017197, 431.0], [109.023003, 294.0], [112.980698, 82.0], [119.044296, 279.0], [121.024399, 488.0], [122.036102, 203.0], [123.039597, 422.0], [123.990799, 41.0], [125.087097, 41.0], [127.072304, 41.0], [130.037704, 41.0], [131.033203, 41.0], [133.058395, 82.0], [135.037003, 123.0], [136.0121, 41.0], [137.059799, 41.0], [139.066193, 41.0], [143.0504, 82.0], [149.018097, 41.0], [163.078903, 82.0], [180.059296, 123.0], [181.058304, 163.0], [197.187195, 82.0], [198.060501, 649.0], [199.070496, 999.0], [200.043304, 41.0], [201.084305, 41.0], [208.972397, 82.0], [211.070206, 82.0], [213.092407, 163.0], [215.002502, 41.0], [216.028, 82.0], [241.053101, 41.0], [243.082306, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melezitose (delta mass: 171.051 Da; putative annotation: N/A; putative formula: C11H9NO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_K:scan:133", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353240", "EXTRACTSCAN": "31701", "SCANS": "31701", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w1-9731000000-92db28d0ca57d8fd92b7"}, "peaks": [[53.602699, 29.0], [56.325401, 29.0], [58.028999, 53.0], [59.0131, 269.0], [68.705498, 33.0], [71.013199, 238.0], [73.0289, 161.0], [77.720596, 31.0], [83.013199, 47.0], [85.029099, 53.0], [87.008301, 999.0], [89.024002, 63.0], [95.013802, 50.0], [96.959801, 731.0], [100.040199, 203.0], [101.024101, 268.0], [113.024399, 512.0], [114.055496, 271.0], [114.893898, 36.0], [115.003403, 54.0], [124.518097, 33.0], [126.055901, 169.0], [138.056396, 69.0], [139.040298, 41.0], [150.056198, 64.0], [161.045807, 142.0], [168.066803, 143.0], [170.046005, 83.0], [191.019897, 140.0], [194.928101, 166.0], [208.942505, 45.0], [210.0784, 48.0], [216.909698, 445.0], [218.906006, 55.0], [221.065399, 40.0], [228.089294, 38.0], [232.884903, 60.0], [272.077698, 398.0], [290.088409, 65.0], [314.863007, 64.0], [332.098602, 313.0], [674.219971, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 493.4876 Da; putative annotation: N/A; putative formula: C32H63NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.523000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:5757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353241", "EXTRACTSCAN": "31702", "SCANS": "31702", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9340000000-d34e2ac9ec2d425cb96e"}, "peaks": [[53.105, 68.0], [56.310299, 69.0], [58.563099, 71.0], [58.657101, 67.0], [59.012798, 405.0], [60.961201, 61.0], [60.963699, 75.0], [68.150002, 69.0], [69.556999, 63.0], [71.012802, 604.0], [72.992104, 96.0], [75.007797, 481.0], [78.918198, 64.0], [82.515999, 70.0], [85.028397, 382.0], [87.007896, 116.0], [89.023399, 129.0], [97.065002, 62.0], [99.007896, 196.0], [101.949097, 66.0], [113.023399, 753.0], [116.359299, 74.0], [136.958298, 60.0], [147.012695, 64.0], [150.906998, 65.0], [175.024307, 71.0], [210.545303, 76.0], [210.554901, 107.0], [227.201508, 999.0], [228.204803, 96.0], [229.214005, 67.0], [237.526505, 59.0], [240.453796, 77.0], [284.940613, 68.0], [300.202209, 65.0], [303.501587, 148.0], [322.991913, 77.0], [458.314514, 328.0], [558.693909, 76.0], [686.524292, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 328.1336 Da; putative annotation: N/A; putative formula: C18H21N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep2:scan:3834", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353242", "EXTRACTSCAN": "31703", "SCANS": "31703", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9511500000-c48854dabb6558991905"}, "peaks": [[55.0177, 140.0], [57.0336, 171.0], [59.012798, 343.0], [69.607903, 139.0], [69.6269, 153.0], [71.012901, 132.0], [72.992203, 187.0], [73.028603, 999.0], [75.007797, 140.0], [79.9562, 192.0], [80.915901, 265.0], [80.964203, 214.0], [85.028503, 191.0], [87.007698, 278.0], [87.044098, 213.0], [97.028603, 162.0], [99.007896, 172.0], [99.044197, 217.0], [101.023399, 206.0], [103.083397, 134.0], [111.044098, 181.0], [113.023598, 310.0], [113.0597, 239.0], [121.065002, 175.0], [125.023399, 217.0], [125.060097, 174.0], [126.904404, 213.0], [132.403595, 152.0], [139.075699, 186.0], [149.097, 144.0], [165.055405, 132.0], [177.091705, 189.0], [209.560303, 378.0], [209.572098, 236.0], [295.170807, 165.0], [301.144989, 140.0], [303.499908, 145.0], [327.126404, 169.0], [330.311096, 146.0], [341.177704, 157.0], [390.938599, 130.0], [403.213013, 158.0], [447.202515, 276.0], [449.219299, 149.0], [489.215088, 203.0], [490.179504, 147.0], [490.216187, 189.0], [491.195587, 762.0], [491.225708, 697.0], [491.264709, 220.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 326.1359 Da; putative annotation: N/A; putative formula: C10H23N4O6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:6029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353243", "EXTRACTSCAN": "31704", "SCANS": "31704", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3709010000-7ed0dd6117a9e4e682b5"}, "peaks": [[59.0135, 37.0], [64.689499, 16.0], [71.013603, 32.0], [72.992897, 48.0], [74.266502, 18.0], [75.008598, 70.0], [85.029297, 67.0], [88.5905, 15.0], [89.0243, 20.0], [92.0644, 21.0], [93.9216, 17.0], [95.013702, 18.0], [99.008797, 72.0], [103.0037, 50.0], [113.024399, 420.0], [129.020599, 17.0], [132.631302, 19.0], [137.836807, 19.0], [150.614395, 17.0], [157.014496, 29.0], [175.024994, 80.0], [193.0354, 193.0], [203.851196, 17.0], [220.916504, 22.0], [338.1185, 19.0], [351.056885, 999.0], [447.899414, 18.0], [519.168274, 105.0], [519.242188, 20.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 692.7502 Da; putative annotation: N/A; putative formula: C42H92N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "871.806000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:625_SPC-WM_n:scan:7289", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353244", "EXTRACTSCAN": "31705", "SCANS": "31705", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-47698470fa6cd3b047c3"}, "peaks": [[83.0131, 50.0], [85.028801, 87.0], [87.008102, 47.0], [89.023598, 999.0], [89.030098, 33.0], [90.026901, 59.0], [95.0131, 51.0], [100.812302, 23.0], [101.023598, 811.0], [102.027199, 80.0], [104.964897, 23.0], [112.876099, 20.0], [113.023697, 408.0], [114.027298, 65.0], [119.034302, 230.0], [119.116997, 20.0], [120.037598, 28.0], [125.022499, 21.0], [131.034805, 51.0], [143.034302, 102.0], [149.044907, 24.0], [161.045197, 70.0], [168.950394, 25.0], [179.054794, 31.0], [273.459503, 27.0], [283.84671, 27.0], [305.053497, 50.0], [380.389587, 33.0], [381.376404, 40.0], [382.375793, 28.0], [406.406097, 35.0], [407.411896, 39.0], [599.176025, 26.0], [663.64917, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 213.1485 Da; putative annotation: N/A; putative formula: C10H19N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "382.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-2_neg:scan:8585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353245", "EXTRACTSCAN": "31706", "SCANS": "31706", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qj-0009000000-9edeccb4a341aa86a42e"}, "peaks": [[114.057999, 86.0], [164.074097, 51.0], [214.049301, 88.0], [230.1474, 91.0], [276.174408, 100.0], [335.858307, 73.0], [336.023895, 147.0], [336.191711, 551.0], [338.20459, 111.0], [338.220093, 111.0], [344.217194, 167.0], [345.9534, 75.0], [346.235291, 559.0], [346.250092, 37.0], [364.1828, 880.0], [382.156891, 78.0], [382.190399, 999.0], [382.236908, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 720.1564 Da; putative annotation: N/A; putative formula: C34H24N8O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "899.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SPC-WM_n:scan:6766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353246", "EXTRACTSCAN": "31707", "SCANS": "31707", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-6902103000-55ff496043dc0cfb3c88"}, "peaks": [[89.017899, 102.0], [89.023598, 999.0], [95.013, 72.0], [101.017303, 69.0], [101.023598, 722.0], [113.023697, 374.0], [119.033897, 236.0], [143.034393, 81.0], [161.044006, 78.0], [179.056107, 70.0], [280.263885, 94.0], [305.035614, 234.0], [305.103607, 64.0], [363.363403, 116.0], [407.590302, 62.0], [434.402313, 119.0], [493.467285, 78.0], [672.629028, 366.0], [673.62561, 155.0], [690.636292, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 16.0108 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "357.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S43_neg_1:scan:938", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353247", "EXTRACTSCAN": "31708", "SCANS": "31708", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008i-9410000000-1b9e073ae45bede04826"}, "peaks": [[57.0336, 125.0], [59.012699, 287.0], [61.987301, 111.0], [71.013, 154.0], [72.991997, 167.0], [73.028397, 247.0], [78.985001, 145.0], [79.956497, 375.0], [80.9161, 106.0], [80.964203, 999.0], [85.028397, 325.0], [87.007698, 319.0], [87.043701, 196.0], [94.979599, 153.0], [95.049301, 138.0], [96.008003, 176.0], [96.959099, 258.0], [97.028198, 143.0], [97.064499, 123.0], [99.044098, 187.0], [111.043999, 156.0], [113.023697, 108.0], [115.039497, 143.0], [123.044098, 194.0], [123.080299, 96.0], [125.059998, 159.0], [127.039001, 152.0], [137.059906, 122.0], [139.075699, 107.0], [140.199997, 95.0], [141.055405, 113.0], [149.059906, 117.0], [153.053696, 117.0], [155.070908, 96.0], [163.074799, 125.0], [165.054794, 95.0], [165.092102, 116.0], [175.0392, 114.0], [179.071304, 102.0], [189.054794, 102.0], [191.070602, 139.0], [220.103302, 257.0], [233.082001, 99.0], [259.096985, 111.0], [261.11319, 150.0], [271.106995, 122.0], [313.130188, 113.0], [315.129486, 140.0], [341.064911, 94.0], [341.108887, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin///(-)-citrinin CollisionEnergy:205060 (delta mass: 203.8473 Da; putative annotation: N/A; putative formula: N2O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "452.924000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:21-1:scan:225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353248", "EXTRACTSCAN": "31709", "SCANS": "31709", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2a-1960000000-3899f71287f9588fbd13"}, "peaks": [[55.438801, 65.0], [64.033997, 65.0], [66.910797, 71.0], [68.278503, 69.0], [68.995796, 280.0], [112.985802, 986.0], [152.977997, 448.0], [154.974197, 999.0], [167.767303, 71.0], [175.877594, 71.0], [188.856293, 82.0], [203.9496, 66.0], [207.014404, 164.0], [207.038406, 367.0], [248.935196, 92.0], [248.961105, 955.0], [249.074493, 69.0], [249.526306, 70.0], [311.146515, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 109.058 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix504_neg_CE60:scan:4302", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353249", "EXTRACTSCAN": "31710", "SCANS": "31710", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6u-6890000000-e0a9e394b3da41be394c"}, "peaks": [[53.758202, 28.0], [56.032001, 27.0], [59.013302, 999.0], [60.016701, 82.0], [76.912804, 30.0], [77.965302, 32.0], [79.981003, 41.0], [88.104301, 34.0], [107.037598, 195.0], [108.041, 80.0], [121.066002, 36.0], [122.420303, 26.0], [145.7267, 29.0], [149.097198, 290.0], [150.100296, 152.0], [164.084396, 64.0], [165.087097, 29.0], [175.112701, 276.0], [176.116104, 208.0], [177.128494, 187.0], [178.132095, 110.0], [183.718094, 26.0], [190.100296, 44.0], [191.108307, 37.0], [192.110703, 31.0], [194.095001, 49.0], [209.666397, 57.0], [209.676895, 52.0], [210.688202, 29.0], [216.397202, 27.0], [217.539505, 29.0], [221.118698, 189.0], [222.121902, 187.0], [243.100296, 429.0], [244.103607, 423.0], [260.141907, 29.0], [262.113586, 33.0], [266.029602, 166.0], [267.03241, 232.0], [332.342499, 32.0], [414.072998, 29.0], [446.961609, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 657.6808 Da; putative annotation: N/A; putative formula: C45H87NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "836.737000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SFG-WM_n:scan:7065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353250", "EXTRACTSCAN": "31711", "SCANS": "31711", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-20de0025b610d46d6294"}, "peaks": [[75.996498, 18.0], [79.882401, 17.0], [83.012703, 60.0], [85.028603, 107.0], [87.0075, 53.0], [89.023499, 999.0], [95.012604, 63.0], [99.006897, 19.0], [101.023399, 884.0], [101.030998, 39.0], [113.023499, 446.0], [119.033997, 199.0], [125.0224, 22.0], [131.033707, 25.0], [133.512802, 17.0], [143.033401, 77.0], [152.995193, 35.0], [161.044601, 62.0], [179.054794, 24.0], [237.221207, 36.0], [263.236786, 55.0], [283.263, 32.0], [287.690887, 17.0], [305.0271, 37.0], [305.065002, 34.0], [353.550812, 16.0], [375.363312, 27.0], [392.389191, 36.0], [393.375702, 98.0], [418.404785, 122.0], [434.3992, 24.0], [472.505188, 17.0], [529.661316, 17.0], [644.619812, 21.0], [674.644775, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 203.0598 Da; putative annotation: N/A; putative formula: C12H5N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-69-2-3_NEG:scan:893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353251", "EXTRACTSCAN": "31712", "SCANS": "31712", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-3901000000-0f1ee86954716f976574"}, "peaks": [[59.014099, 497.0], [59.017899, 19.0], [60.9426, 10.0], [65.480003, 10.0], [71.014198, 98.0], [73.0298, 271.0], [83.014198, 50.0], [85.0298, 21.0], [87.009003, 44.0], [89.025002, 34.0], [101.024902, 222.0], [113.025101, 62.0], [116.051201, 11.0], [118.0308, 15.0], [120.046204, 17.0], [125.024902, 13.0], [131.036102, 25.0], [132.046494, 64.0], [134.062302, 12.0], [144.046295, 74.0], [146.025299, 117.0], [146.062103, 18.0], [147.033295, 999.0], [148.041306, 113.0], [149.045807, 12.0], [150.056595, 32.0], [158.063004, 18.0], [159.032303, 11.0], [160.041107, 561.0], [161.046494, 24.0], [162.057404, 10.0], [170.061798, 13.0], [172.041, 107.0], [174.057205, 82.0], [185.049393, 19.0], [186.056702, 97.0], [196.041397, 21.0], [202.051605, 99.0], [214.051697, 113.0], [232.060898, 16.0], [292.08609, 28.0], [310.093811, 56.0], [323.803894, 11.0], [352.105591, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 222.0894 Da; putative annotation: N/A; putative formula: C7H11N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep3:scan:1116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353252", "EXTRACTSCAN": "31713", "SCANS": "31713", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3459000000-dccdea18b8c893a98c54"}, "peaks": [[57.033298, 95.0], [59.0126, 132.0], [71.012604, 60.0], [72.991898, 143.0], [73.028198, 84.0], [85.028397, 65.0], [87.007599, 120.0], [97.028198, 61.0], [99.007698, 50.0], [99.043999, 64.0], [113.023201, 49.0], [115.038902, 50.0], [121.064796, 56.0], [123.044098, 66.0], [123.080597, 50.0], [125.0233, 52.0], [135.080704, 79.0], [137.059906, 62.0], [147.080902, 54.0], [149.096405, 60.0], [151.075699, 62.0], [161.096405, 95.0], [163.075699, 73.0], [165.0914, 53.0], [175.075897, 61.0], [179.107101, 60.0], [187.112198, 95.0], [191.070801, 56.0], [191.1073, 54.0], [205.0867, 126.0], [205.122803, 212.0], [219.102798, 50.0], [220.970596, 106.0], [223.097198, 67.0], [223.133408, 111.0], [231.102295, 56.0], [249.113098, 185.0], [267.087494, 59.0], [267.123993, 198.0], [267.160492, 61.0], [293.101715, 162.0], [293.139313, 92.0], [311.11319, 332.0], [311.149597, 167.0], [337.092407, 168.0], [337.130188, 63.0], [355.06839, 97.0], [355.103912, 999.0], [355.140289, 690.0], [355.176086, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 154.151 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:32_EPA_ester_V70_F3:scan:2329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353253", "EXTRACTSCAN": "31714", "SCANS": "31714", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ra-3964000000-8e8b2a20e897d83a58ff"}, "peaks": [[54.198799, 115.0], [57.034401, 129.0], [59.013599, 516.0], [69.0345, 227.0], [69.963799, 114.0], [71.013603, 142.0], [83.050102, 165.0], [89.649597, 119.0], [95.049896, 226.0], [107.050003, 378.0], [107.086502, 213.0], [109.065804, 201.0], [111.044998, 173.0], [115.039703, 356.0], [121.065697, 257.0], [129.055603, 267.0], [134.867004, 139.0], [135.081497, 193.0], [139.076202, 176.0], [140.112305, 122.0], [147.377396, 114.0], [149.097305, 146.0], [161.096603, 157.0], [161.929199, 129.0], [163.112793, 144.0], [173.059998, 136.0], [173.097, 119.0], [175.112503, 383.0], [183.065994, 149.0], [187.112595, 275.0], [191.107605, 165.0], [193.044205, 148.0], [201.128998, 168.0], [203.107803, 121.0], [217.123901, 156.0], [218.775406, 115.0], [219.102997, 308.0], [227.1436, 145.0], [231.139099, 333.0], [253.019501, 116.0], [259.169708, 183.0], [263.128693, 190.0], [267.175507, 375.0], [277.490509, 117.0], [285.186493, 747.0], [301.600586, 119.0], [311.1651, 278.0], [329.176208, 999.0], [340.671814, 130.0], [347.187012, 863.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 446.215 Da; putative annotation: (2E)-6-Hydroxy-2,6-dimethylocta-2,7-dien-1-yl 6-O-.alpha.-L-arabinopyranosyl-.beta.-D-glucopyranoside; putative formula: C21H34O10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_A7:scan:636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353254", "EXTRACTSCAN": "31715", "SCANS": "31715", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-4390000000-31a1ef4f35f027e3bf28"}, "peaks": [[55.7561, 17.0], [59.0103, 38.0], [59.0131, 574.0], [71.013298, 39.0], [73.028801, 93.0], [85.029099, 25.0], [87.008202, 35.0], [89.024002, 91.0], [99.0448, 34.0], [101.024101, 193.0], [103.039703, 112.0], [115.039902, 73.0], [131.034897, 82.0], [131.891907, 24.0], [136.260406, 26.0], [142.2771, 25.0], [143.035004, 94.0], [149.790207, 26.0], [163.060898, 48.0], [165.128799, 56.0], [189.130203, 27.0], [205.071899, 103.0], [207.139099, 187.0], [209.118301, 406.0], [225.150208, 104.0], [243.302505, 29.0], [251.128494, 84.0], [269.139404, 999.0], [327.021088, 26.0], [329.776611, 25.0], [595.258728, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 146.0466 Da; putative annotation: N/A; putative formula: C2H7N6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001794:GItube_RawData_HILICneg_QC_04:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353255", "EXTRACTSCAN": "31716", "SCANS": "31716", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016s-0920000000-a0347688e1217ee21861"}, "peaks": [[72.007401, 33.0], [100.002197, 373.0], [119.048599, 999.0], [130.065002, 35.0], [142.064697, 231.0], [145.027893, 663.0], [146.059296, 45.0], [147.0439, 66.0], [148.581497, 32.0], [157.075394, 219.0], [159.090698, 66.0], [176.069397, 70.0], [186.054901, 289.0], [193.048798, 40.0], [203.081207, 62.0], [229.060699, 816.0], [269.062805, 46.0], [305.128296, 175.0], [349.118988, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 30.0 eV (delta mass: 240.0644 Da; putative annotation: N/A; putative formula: C12H16OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:5983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353256", "EXTRACTSCAN": "31717", "SCANS": "31717", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-009x-7957000000-4179f92fbc6f31277cda"}, "peaks": [[53.9646, 47.0], [56.540501, 47.0], [59.013, 183.0], [59.781898, 50.0], [61.490799, 51.0], [61.987301, 222.0], [68.807899, 48.0], [71.012703, 463.0], [73.028503, 69.0], [74.023697, 76.0], [85.028503, 118.0], [89.023598, 157.0], [94.028198, 63.0], [100.038696, 49.0], [101.023499, 85.0], [102.715103, 52.0], [113.023697, 64.0], [114.055099, 242.0], [128.034103, 255.0], [129.037201, 82.0], [130.086304, 78.0], [131.034103, 590.0], [146.0448, 147.0], [155.457108, 53.0], [187.108994, 212.0], [223.107498, 70.0], [223.398193, 53.0], [227.139694, 70.0], [228.143097, 60.0], [229.156204, 602.0], [257.067688, 67.0], [271.165985, 173.0], [301.176697, 102.0], [302.694305, 56.0], [313.177399, 65.0], [331.185211, 63.0], [347.177094, 78.0], [387.638306, 62.0], [391.159302, 87.0], [391.234192, 108.0], [391.284607, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:26:scan:279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353257", "EXTRACTSCAN": "31718", "SCANS": "31718", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-4900000000-50e0d23fe6698f4f4cda"}, "peaks": [[71.014, 220.0], [83.599403, 12.0], [83.9627, 11.0], [85.029999, 257.0], [87.009201, 16.0], [89.025101, 209.0], [95.014801, 180.0], [95.370201, 13.0], [101.025398, 138.0], [111.893898, 12.0], [113.025703, 999.0], [119.035797, 59.0], [125.024498, 13.0], [143.035004, 70.0], [145.061798, 17.0], [161.044601, 194.0], [179.053802, 113.0], [187.105103, 12.0], [189.0867, 62.0], [208.022095, 11.0], [212.828705, 13.0], [221.066101, 18.0], [308.600891, 11.0], [323.096313, 15.0], [485.151215, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 586.3861 Da; putative annotation: N/A; putative formula: C39H56P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "779.422000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:5803", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353258", "EXTRACTSCAN": "31719", "SCANS": "31719", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9600100100-e06f1032b4df105a848e"}, "peaks": [[56.972301, 68.0], [57.0331, 89.0], [57.554798, 83.0], [59.012501, 417.0], [59.0149, 72.0], [65.429199, 66.0], [71.012398, 633.0], [72.991699, 214.0], [75.007401, 659.0], [78.725899, 81.0], [79.590103, 73.0], [85.028099, 956.0], [85.554001, 69.0], [87.007698, 107.0], [89.022903, 611.0], [91.802101, 186.0], [95.012604, 131.0], [97.787697, 76.0], [99.0075, 622.0], [102.234497, 94.0], [111.635803, 74.0], [113.023003, 818.0], [116.927299, 159.0], [123.0438, 79.0], [133.028702, 127.0], [135.0439, 999.0], [161.023193, 433.0], [166.281296, 92.0], [179.033905, 485.0], [180.037796, 101.0], [181.811996, 78.0], [197.044601, 122.0], [237.055801, 98.0], [392.168915, 88.0], [409.354706, 106.0], [423.326996, 302.0], [469.327911, 108.0], [471.349304, 470.0], [585.38147, 188.0], [629.372375, 143.0], [670.014893, 120.0], [737.068909, 135.0], [779.42157, 565.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epinephrine (delta mass: 109.053 Da; putative annotation: N/A; putative formula: C6H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF-99NEG:scan:4014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353259", "EXTRACTSCAN": "31720", "SCANS": "31720", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-1950000000-21adc9325de416305071"}, "peaks": [[54.125599, 35.0], [55.3111, 42.0], [58.585701, 36.0], [81.553703, 42.0], [96.243103, 37.0], [99.055603, 33.0], [108.045799, 154.0], [110.0616, 89.0], [122.061798, 609.0], [136.041199, 408.0], [139.881302, 35.0], [140.669495, 39.0], [148.041199, 563.0], [154.051605, 61.0], [166.051697, 67.0], [210.617294, 47.0], [215.119598, 43.0], [226.308807, 43.0], [233.362198, 37.0], [259.110687, 999.0], [280.719086, 41.0], [291.136993, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Methyl-2-phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 2.033 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "220.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:133_p3_60min_VM_UR_Claudia_r1_DDA_NEG:scan:611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353260", "EXTRACTSCAN": "31721", "SCANS": "31721", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9300000000-6ec12072fb9667b6614c"}, "peaks": [[55.6129, 65.0], [55.619099, 106.0], [55.621899, 153.0], [55.625198, 160.0], [55.628201, 73.0], [55.631001, 204.0], [55.633801, 185.0], [55.637501, 183.0], [55.643002, 202.0], [55.646099, 179.0], [55.649399, 103.0], [55.656799, 104.0], [55.6595, 119.0], [55.661999, 156.0], [55.6665, 82.0], [55.6703, 108.0], [55.6735, 76.0], [55.678799, 86.0], [55.6833, 143.0], [55.687401, 65.0], [55.6954, 139.0], [55.707401, 97.0], [55.7192, 77.0], [71.436996, 85.0], [71.442299, 85.0], [71.4506, 103.0], [71.454597, 100.0], [71.4599, 138.0], [71.4683, 147.0], [71.4739, 67.0], [71.4888, 98.0], [71.4953, 100.0], [71.508499, 83.0], [71.527, 94.0], [71.544403, 77.0], [82.273102, 70.0], [85.2248, 117.0], [95.1315, 93.0], [95.1381, 72.0], [95.146599, 69.0], [95.187103, 67.0], [120.123596, 73.0], [132.868896, 66.0], [147.0448, 80.0], [148.076706, 132.0], [176.071396, 999.0], [198.461304, 84.0], [198.544495, 85.0], [198.643204, 68.0], [200.022003, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 95.0218 Da; putative annotation: N/A; putative formula: C2HN5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "244.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_25RM_BESC-307-Clat-RM_2_Rg70to1050-CE102040-root-S1_Run853:scan:3710", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353261", "EXTRACTSCAN": "31722", "SCANS": "31722", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldi-3920000000-e6c6f4f46e7619414bc7"}, "peaks": [[54.183102, 28.0], [59.0131, 292.0], [71.013298, 63.0], [72.992897, 32.0], [87.008698, 49.0], [88.124298, 31.0], [89.0242, 316.0], [101.024399, 595.0], [113.024399, 66.0], [118.563499, 37.0], [119.035004, 999.0], [126.274597, 32.0], [131.982101, 36.0], [149.045395, 63.0], [174.992493, 36.0], [183.014404, 34.0], [191.055496, 44.0], [209.066605, 525.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 160.0581 Da; putative annotation: N/A; putative formula: C6H13N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353262", "EXTRACTSCAN": "31723", "SCANS": "31723", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-b0e7f14cdf61267fb7fc"}, "peaks": [[59.013802, 29.0], [68.995598, 25.0], [71.013397, 11.0], [72.927101, 12.0], [78.959, 87.0], [83.130402, 12.0], [85.0662, 13.0], [85.604401, 11.0], [88.876404, 14.0], [93.0345, 32.0], [96.969597, 38.0], [108.022102, 31.0], [113.061096, 30.0], [117.034698, 47.0], [119.050301, 999.0], [122.037498, 128.0], [123.045197, 147.0], [125.024597, 35.0], [138.438202, 12.0], [139.0401, 15.0], [145.029495, 45.0], [147.630997, 13.0], [163.040207, 308.0], [169.014297, 35.0], [177.056107, 64.0], [229.084702, 15.0], [266.848602, 15.0], [300.376892, 15.0], [427.728485, 15.0], [438.283203, 16.0], [445.818512, 17.0], [454.516205, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 500.3368 Da; putative annotation: N/A; putative formula: C29H48N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.446000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-6-Neg_01_5818:scan:4689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353263", "EXTRACTSCAN": "31724", "SCANS": "31724", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06r6-0712911460-e6dae44df28f97150669"}, "peaks": [[95.014603, 75.0], [113.022903, 636.0], [113.206398, 78.0], [114.026703, 291.0], [143.035202, 138.0], [143.310196, 66.0], [161.049606, 138.0], [179.055496, 371.0], [220.942505, 170.0], [245.002899, 60.0], [273.251587, 69.0], [291.908997, 72.0], [301.441986, 69.0], [317.140106, 132.0], [350.891998, 69.0], [371.259705, 92.0], [372.661499, 69.0], [393.312714, 150.0], [418.131104, 141.0], [449.247406, 75.0], [455.130798, 86.0], [455.315704, 783.0], [455.889801, 66.0], [456.329987, 202.0], [456.425903, 112.0], [458.433899, 66.0], [458.990387, 83.0], [473.102814, 130.0], [485.152496, 75.0], [485.312012, 132.0], [500.246307, 104.0], [517.338318, 118.0], [530.227783, 92.0], [575.202026, 95.0], [619.165588, 60.0], [667.813782, 72.0], [695.372681, 132.0], [709.870789, 92.0], [714.192688, 124.0], [751.405029, 98.0], [754.304382, 81.0], [763.479309, 132.0], [777.356201, 141.0], [795.41449, 135.0], [797.418091, 112.0], [800.23938, 86.0], [801.324219, 121.0], [840.41803, 124.0], [841.420288, 999.0], [841.92041, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE20 (delta mass: 288.2107 Da; putative annotation: N/A; putative formula: C18H29N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.272000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD3:scan:2871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353264", "EXTRACTSCAN": "31725", "SCANS": "31725", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-8005900000-70b0d7fa7e080efc629e"}, "peaks": [[59.012402, 999.0], [61.986698, 38.0], [71.012497, 31.0], [72.991699, 13.0], [75.007301, 573.0], [80.963898, 82.0], [92.660896, 35.0], [251.128006, 10.0], [287.203308, 59.0], [299.204407, 65.0], [317.212189, 16.0], [335.184387, 31.0], [343.229614, 35.0], [349.241791, 40.0], [357.135406, 43.0], [357.245392, 73.0], [359.224609, 67.0], [361.241486, 15.0], [363.216095, 47.0], [377.230804, 99.0], [379.249298, 326.0], [381.230804, 11.0], [391.251099, 29.0], [393.224609, 126.0], [393.269897, 12.0], [395.242004, 58.0], [421.268402, 211.0], [439.227997, 594.0], [439.271606, 989.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 466.2063 Da; putative annotation: N/A; putative formula: C21H30N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "645.262000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087863:DOM_Interlab-LCMS_Lab9_A_Neg_MS2_rep2:scan:1220", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353265", "EXTRACTSCAN": "31726", "SCANS": "31726", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v0a-4944120000-56eb0adefb09271de51d"}, "peaks": [[59.0117, 26.0], [59.013302, 273.0], [63.028, 20.0], [69.218697, 18.0], [69.220703, 29.0], [71.013496, 175.0], [73.029099, 28.0], [81.0345, 21.0], [83.013702, 40.0], [85.029503, 46.0], [87.008797, 84.0], [89.024399, 358.0], [97.029701, 58.0], [97.066002, 24.0], [99.009003, 21.0], [101.024597, 355.0], [113.024597, 168.0], [119.035103, 142.0], [125.024498, 144.0], [125.097298, 882.0], [143.035202, 89.0], [161.0457, 90.0], [169.087296, 46.0], [179.056305, 90.0], [187.097702, 248.0], [201.113495, 762.0], [221.067001, 22.0], [235.082596, 186.0], [245.066803, 11.0], [253.093201, 30.0], [261.134705, 22.0], [263.077209, 37.0], [287.077911, 37.0], [305.088409, 44.0], [397.13559, 999.0], [415.146301, 328.0], [567.230286, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Iodo-7-methoxy-1H-pyrrolo[2,3-c]pyridine (delta mass: 198.6653 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.618000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_064:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353266", "EXTRACTSCAN": "31727", "SCANS": "31727", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0911000000-87648e7bd7a3a953a045"}, "peaks": [[98.287498, 62.0], [98.831398, 63.0], [126.904999, 999.0], [142.712494, 63.0], [172.941101, 65.0], [174.103699, 74.0], [272.943115, 72.0], [295.769409, 77.0], [344.715088, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 168.0945 Da; putative annotation: N/A; putative formula: C13H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ116_neg_1:scan:1971", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353267", "EXTRACTSCAN": "31728", "SCANS": "31728", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9810230000-a682b8a0832f7a6ef403"}, "peaks": [[57.0336, 227.0], [59.012798, 449.0], [69.0336, 95.0], [71.012703, 134.0], [72.992203, 296.0], [73.028503, 261.0], [74.765602, 80.0], [83.049301, 181.0], [85.028603, 223.0], [87.007896, 256.0], [96.959, 224.0], [97.028397, 149.0], [99.044098, 153.0], [101.022903, 127.0], [109.064697, 127.0], [111.007797, 141.0], [111.044502, 181.0], [112.0075, 77.0], [113.023399, 129.0], [116.928596, 103.0], [121.064903, 184.0], [123.080803, 112.0], [125.023499, 111.0], [125.060303, 120.0], [127.0392, 105.0], [137.060303, 86.0], [139.002899, 76.0], [139.075699, 86.0], [151.040207, 86.0], [151.075607, 151.0], [153.054901, 104.0], [173.0979, 86.0], [179.070404, 85.0], [185.096603, 81.0], [191.071899, 88.0], [195.065308, 107.0], [203.108994, 86.0], [207.103806, 86.0], [225.180496, 150.0], [251.332596, 84.0], [275.132294, 82.0], [387.220093, 106.0], [396.105896, 110.0], [413.194, 109.0], [449.2229, 154.0], [467.435211, 96.0], [475.200104, 121.0], [493.212006, 246.0], [519.158386, 80.0], [537.19458, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 298.1934 Da; putative annotation: N/A; putative formula: C20H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090695:1_Palsa_ext2:scan:2043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353268", "EXTRACTSCAN": "31729", "SCANS": "31729", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05mo-9734700000-179417a52989acc22f75"}, "peaks": [[57.033401, 233.0], [59.012901, 525.0], [71.012802, 181.0], [71.048897, 97.0], [72.991997, 268.0], [73.028297, 209.0], [83.049004, 126.0], [85.028397, 148.0], [87.007698, 254.0], [95.048897, 104.0], [97.064598, 100.0], [99.007202, 93.0], [99.044098, 133.0], [109.064499, 150.0], [111.044098, 144.0], [111.080803, 98.0], [113.023804, 116.0], [115.919502, 150.0], [116.927399, 134.0], [121.064903, 165.0], [123.080597, 148.0], [135.080399, 149.0], [137.059799, 125.0], [139.075104, 100.0], [149.060699, 114.0], [149.095505, 108.0], [151.075302, 186.0], [163.076004, 101.0], [163.111099, 90.0], [191.106506, 95.0], [205.123306, 135.0], [207.103104, 110.0], [218.559906, 506.0], [273.147888, 102.0], [313.180786, 107.0], [315.194305, 95.0], [323.198486, 97.0], [341.212585, 118.0], [357.209991, 96.0], [359.223785, 117.0], [367.228485, 182.0], [373.203186, 89.0], [375.176788, 90.0], [385.196289, 153.0], [385.243408, 137.0], [403.207886, 149.0], [429.227386, 286.0], [447.18631, 109.0], [447.245392, 420.0], [491.226501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 52.031 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CY:scan:789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353269", "EXTRACTSCAN": "31730", "SCANS": "31730", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-6901000000-e0400e65e0ba5b6556e9"}, "peaks": [[57.246399, 24.0], [60.9921, 160.0], [67.099403, 25.0], [68.384697, 28.0], [69.033401, 77.0], [71.012604, 73.0], [73.028603, 51.0], [74.003502, 30.0], [79.017799, 469.0], [81.033501, 285.0], [83.012802, 71.0], [83.049004, 57.0], [83.415497, 27.0], [85.028297, 199.0], [85.999802, 41.0], [97.028198, 247.0], [99.0075, 202.0], [111.007599, 75.0], [111.043999, 932.0], [113.023003, 28.0], [115.038902, 160.0], [125.044502, 25.0], [129.018295, 135.0], [129.054993, 45.0], [141.018295, 50.0], [146.937698, 63.0], [147.065399, 250.0], [155.103607, 30.0], [173.0448, 999.0], [173.060104, 21.0], [190.927795, 29.0], [191.054398, 34.0], [222.962799, 55.0], [228.834305, 26.0], [369.084686, 27.0], [395.155609, 499.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 130.0788 Da; putative annotation: N/A; putative formula: C10H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S01_neg_2:scan:1128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353270", "EXTRACTSCAN": "31731", "SCANS": "31731", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4965000000-d0dfae6f2fa8ed8cbaea"}, "peaks": [[57.0336, 182.0], [59.012901, 328.0], [69.0336, 99.0], [71.012901, 146.0], [72.992104, 145.0], [83.049301, 137.0], [85.028503, 187.0], [87.007698, 154.0], [97.028603, 159.0], [99.044296, 99.0], [109.065201, 101.0], [111.044502, 202.0], [123.044601, 200.0], [125.023598, 99.0], [125.059799, 164.0], [133.065201, 94.0], [137.059998, 182.0], [139.039001, 106.0], [139.075302, 113.0], [147.080597, 100.0], [149.096603, 95.0], [151.0755, 154.0], [163.075897, 158.0], [163.110992, 101.0], [165.055099, 98.0], [173.097107, 154.0], [175.076096, 141.0], [175.111694, 117.0], [177.0914, 125.0], [189.091003, 120.0], [191.071106, 105.0], [191.107193, 268.0], [193.087006, 134.0], [207.102402, 129.0], [217.086304, 158.0], [217.122696, 376.0], [218.599197, 183.0], [218.625, 98.0], [219.103302, 211.0], [233.118698, 101.0], [235.098206, 159.0], [235.133698, 133.0], [243.1026, 148.0], [261.113586, 267.0], [279.087311, 112.0], [279.124298, 337.0], [305.104401, 125.0], [323.075806, 320.0], [323.11441, 999.0], [323.151215, 393.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 150.0318 Da; putative annotation: N/A; putative formula: C8H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ119_neg_1:scan:424", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353271", "EXTRACTSCAN": "31732", "SCANS": "31732", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7914000000-532a284b77726dfb0b67"}, "peaks": [[57.0336, 214.0], [59.013, 421.0], [69.033699, 199.0], [71.0131, 254.0], [72.992203, 265.0], [73.028603, 280.0], [80.964401, 212.0], [83.049103, 227.0], [85.028801, 217.0], [87.007896, 401.0], [96.959, 408.0], [97.0289, 235.0], [99.044098, 145.0], [101.023499, 188.0], [107.0495, 213.0], [107.320297, 134.0], [109.065102, 176.0], [111.043999, 247.0], [113.023697, 161.0], [123.044403, 216.0], [125.023903, 222.0], [125.059998, 243.0], [127.0392, 203.0], [130.205093, 134.0], [137.060303, 171.0], [139.038895, 182.0], [149.059296, 191.0], [149.0961, 204.0], [151.076401, 185.0], [160.842102, 208.0], [161.095596, 144.0], [165.055099, 161.0], [167.0354, 199.0], [175.113098, 212.0], [177.054504, 179.0], [193.086197, 178.0], [219.102997, 193.0], [225.080505, 303.0], [237.113693, 223.0], [325.090912, 293.0], [343.097198, 314.0], [343.14151, 190.0], [387.084412, 999.0], [387.13559, 448.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 1.9894 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "110.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_42_st2a_Amb_3h_5ul_ddms2:scan:5083", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353272", "EXTRACTSCAN": "31733", "SCANS": "31733", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-9400000000-a5ccf159627b56a96918"}, "peaks": [[56.531799, 57.0], [58.028702, 137.0], [58.217602, 55.0], [63.785599, 60.0], [65.013298, 100.0], [65.882202, 59.0], [66.008598, 488.0], [66.024597, 60.0], [67.028999, 197.0], [67.630898, 56.0], [68.013, 701.0], [68.026199, 98.0], [68.032402, 238.0], [68.325203, 56.0], [70.007301, 57.0], [74.484398, 77.0], [75.456001, 58.0], [77.235001, 67.0], [82.028702, 186.0], [82.039902, 691.0], [82.251198, 59.0], [83.032097, 91.0], [88.557999, 60.0], [90.044197, 55.0], [91.740997, 54.0], [93.259102, 59.0], [97.0578, 67.0], [108.034897, 68.0], [108.059402, 68.0], [110.023598, 204.0], [110.034698, 430.0], [110.042801, 147.0], [110.071098, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 13.9949 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-15V:scan:1176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353273", "EXTRACTSCAN": "31734", "SCANS": "31734", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-573e199aae3e860260c4"}, "peaks": [[71.014999, 51.0], [89.024101, 25.0], [89.0298, 89.0], [100.007202, 54.0], [101.022797, 163.0], [113.0243, 122.0], [113.035896, 57.0], [131.033798, 62.0], [132.045898, 15.0], [134.036804, 273.0], [143.040802, 81.0], [149.059998, 99.0], [150.055496, 50.0], [161.0439, 86.0], [174.953293, 80.0], [175.059296, 18.0], [175.076096, 54.0], [178.022003, 144.0], [179.031296, 54.0], [192.912094, 19.0], [193.050598, 636.0], [193.070908, 999.0], [193.093399, 75.0], [193.115005, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol - 30.0 eV (delta mass: 691.6439 Da; putative annotation: N/A; putative formula: C40H81N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "842.705000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SFG-WM_n:scan:7276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353274", "EXTRACTSCAN": "31735", "SCANS": "31735", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-4932003110-b94c4b958543da48d684"}, "peaks": [[89.023598, 999.0], [90.610397, 104.0], [101.023399, 946.0], [113.023598, 469.0], [119.034203, 209.0], [133.049698, 118.0], [137.667099, 113.0], [152.995407, 294.0], [211.411301, 140.0], [213.660004, 107.0], [282.278015, 231.0], [283.264191, 252.0], [284.268799, 120.0], [305.056213, 295.0], [337.311096, 152.0], [351.364502, 175.0], [560.461487, 143.0], [640.407288, 119.0], [662.64209, 527.0], [680.656372, 167.0], [748.996399, 146.0], [769.997375, 133.0], [811.420227, 158.0], [838.777588, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 254.1509 Da; putative annotation: N/A; putative formula: C14H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.191000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353275", "EXTRACTSCAN": "31736", "SCANS": "31736", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9810000000-e42ec97c0dd0a6986cf1"}, "peaks": [[55.017502, 65.0], [57.033199, 60.0], [59.0098, 68.0], [59.012501, 860.0], [60.269402, 38.0], [61.9869, 131.0], [67.039597, 36.0], [71.012398, 839.0], [72.9916, 125.0], [73.028099, 239.0], [75.007103, 56.0], [76.530098, 45.0], [83.012299, 140.0], [85.028, 554.0], [87.007301, 73.0], [89.022903, 767.0], [91.797798, 74.0], [91.802696, 50.0], [93.033096, 41.0], [95.012199, 85.0], [97.027901, 85.0], [99.007301, 134.0], [101.023003, 999.0], [102.278397, 52.0], [109.028198, 105.0], [113.023003, 602.0], [119.033501, 210.0], [133.003296, 43.0], [135.044296, 100.0], [138.067703, 60.0], [139.075302, 52.0], [144.1129, 74.0], [151.075104, 144.0], [152.083206, 275.0], [153.091003, 687.0], [159.028793, 58.0], [161.023895, 212.0], [161.043594, 205.0], [162.026505, 184.0], [164.614197, 46.0], [178.558899, 44.0], [179.033905, 97.0], [205.122803, 309.0], [213.088898, 48.0], [223.133804, 102.0], [267.103394, 50.0], [269.104095, 103.0], [300.090607, 63.0], [311.092987, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 256.0942 Da; putative annotation: N/A; putative formula: C12H16O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:46_MB-2_M_SAMPLE_WT_D10_Neg:scan:2904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353276", "EXTRACTSCAN": "31737", "SCANS": "31737", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-2900000000-192dd81682ddae6c2c75"}, "peaks": [[87.007301, 15.0], [92.024902, 13.0], [93.032997, 492.0], [95.012398, 19.0], [98.023102, 18.0], [108.020203, 229.0], [114.017799, 11.0], [118.028099, 14.0], [119.048798, 65.0], [120.019897, 12.0], [121.028099, 355.0], [123.043503, 13.0], [126.018097, 15.0], [136.014999, 11.0], [137.023102, 25.0], [140.033905, 15.0], [148.039093, 19.0], [149.023193, 999.0], [164.070496, 17.0], [174.031494, 17.0], [174.054794, 22.0], [175.026199, 13.0], [190.049896, 59.0], [192.0298, 20.0], [192.065796, 52.0], [193.013397, 14.0], [193.068802, 12.0], [217.037094, 15.0], [218.045593, 33.0], [345.134399, 26.0], [448.160889, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ66_neg_1:scan:1065", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353277", "EXTRACTSCAN": "31738", "SCANS": "31738", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-9853000000-10611a3ce516012747b7"}, "peaks": [[57.033401, 157.0], [59.012901, 406.0], [71.012901, 148.0], [72.992104, 452.0], [73.028603, 337.0], [75.007698, 115.0], [79.956398, 108.0], [80.964203, 273.0], [85.028503, 271.0], [87.007698, 530.0], [87.044098, 142.0], [89.0233, 118.0], [97.028503, 113.0], [99.0075, 117.0], [99.044098, 179.0], [101.023399, 114.0], [109.065002, 121.0], [111.044197, 143.0], [113.023399, 117.0], [113.059799, 103.0], [115.0392, 175.0], [123.044197, 148.0], [125.059898, 223.0], [127.075798, 122.0], [135.080704, 103.0], [139.039902, 106.0], [139.075699, 139.0], [141.054901, 107.0], [147.028702, 105.0], [153.054794, 154.0], [153.0914, 294.0], [169.086395, 152.0], [171.064606, 109.0], [179.070908, 105.0], [179.107498, 185.0], [197.081802, 185.0], [197.117493, 225.0], [213.076096, 112.0], [215.071198, 161.0], [219.879303, 377.0], [223.096802, 149.0], [241.107697, 428.0], [259.063202, 119.0], [259.120514, 363.0], [267.085999, 118.0], [285.060303, 174.0], [285.097809, 288.0], [303.052002, 122.0], [303.106903, 999.0], [303.148102, 248.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 248.1059 Da; putative annotation: N/A; putative formula: C15H20O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1931", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353278", "EXTRACTSCAN": "31739", "SCANS": "31739", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-8910000000-b59d7bfbeb5c2723a2e6"}, "peaks": [[57.0336, 342.0], [59.013, 759.0], [71.013, 464.0], [72.992203, 608.0], [73.028603, 999.0], [75.007896, 550.0], [81.837997, 201.0], [83.012802, 217.0], [83.0494, 239.0], [85.028603, 614.0], [87.007599, 762.0], [87.044197, 251.0], [89.023804, 210.0], [95.049202, 323.0], [97.028397, 307.0], [99.007698, 287.0], [99.044197, 286.0], [101.023598, 333.0], [109.029099, 318.0], [111.044098, 442.0], [113.023697, 438.0], [113.059898, 263.0], [115.038902, 342.0], [117.018303, 250.0], [121.065002, 289.0], [123.044502, 356.0], [125.023903, 385.0], [125.0597, 430.0], [127.0392, 425.0], [135.044006, 253.0], [137.059998, 320.0], [139.075897, 220.0], [149.059799, 208.0], [151.076294, 195.0], [153.054596, 260.0], [155.070694, 206.0], [161.059998, 186.0], [163.075607, 328.0], [165.054993, 252.0], [165.0914, 195.0], [169.050293, 227.0], [175.076294, 209.0], [181.050598, 217.0], [191.070496, 208.0], [205.086197, 227.0], [219.928299, 398.0], [219.953903, 879.0], [247.097595, 188.0], [342.062103, 186.0], [459.182587, 646.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 334.1421 Da; putative annotation: N/A; putative formula: C11H22N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353279", "EXTRACTSCAN": "31740", "SCANS": "31740", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06g0-9820010000-75165472aa0deefd495f"}, "peaks": [[57.033699, 287.0], [59.012798, 559.0], [69.0336, 200.0], [71.013, 251.0], [72.992203, 413.0], [73.028603, 482.0], [75.007797, 280.0], [81.033897, 192.0], [82.6418, 127.0], [83.012901, 168.0], [85.028603, 424.0], [87.007797, 396.0], [87.0438, 132.0], [89.023598, 147.0], [95.049599, 157.0], [97.028397, 277.0], [99.0075, 211.0], [99.044601, 210.0], [101.023003, 175.0], [107.049103, 161.0], [109.028801, 218.0], [111.044098, 146.0], [112.984802, 162.0], [113.023499, 142.0], [113.060097, 150.0], [115.0392, 208.0], [116.927696, 246.0], [123.044403, 172.0], [125.023399, 213.0], [125.059998, 227.0], [127.0392, 246.0], [129.018204, 254.0], [135.044998, 131.0], [137.060303, 232.0], [139.075897, 139.0], [141.018295, 130.0], [149.060104, 162.0], [151.039597, 163.0], [153.055206, 150.0], [160.841599, 176.0], [162.8396, 129.0], [163.075195, 185.0], [173.043701, 159.0], [179.071304, 140.0], [218.865402, 999.0], [233.066498, 152.0], [303.142487, 157.0], [479.193512, 253.0], [525.147827, 247.0], [525.210571, 315.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE 6-PHOSPHATE (delta mass: 100.0547 Da; putative annotation: N/A; putative formula: C4H9N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_C2:scan:699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353280", "EXTRACTSCAN": "31741", "SCANS": "31741", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-4972000000-9ec6746b09d00656d7e8"}, "peaks": [[59.013302, 227.0], [62.179401, 48.0], [71.013702, 96.0], [72.573997, 56.0], [73.029198, 83.0], [81.911003, 65.0], [85.007698, 91.0], [85.029198, 75.0], [88.128403, 58.0], [89.024399, 70.0], [94.871498, 60.0], [99.045403, 85.0], [107.223503, 54.0], [109.0298, 76.0], [113.024399, 88.0], [121.029999, 114.0], [123.045403, 60.0], [125.025299, 95.0], [153.056305, 104.0], [156.796997, 61.0], [159.046204, 64.0], [160.283905, 62.0], [179.036499, 78.0], [181.016205, 102.0], [191.035202, 74.0], [196.038498, 110.0], [197.045395, 737.0], [211.043503, 82.0], [211.062103, 136.0], [212.253204, 56.0], [239.055893, 999.0], [255.066406, 70.0], [299.079102, 211.0], [315.085693, 81.0], [337.823914, 67.0], [359.07901, 163.0], [359.116608, 117.0], [359.209808, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 282.1264 Da; putative annotation: N/A; putative formula: C11H18N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_5:scan:3965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353281", "EXTRACTSCAN": "31742", "SCANS": "31742", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ai-9300000000-4355e01ca6d1f5377c9c"}, "peaks": [[55.017799, 147.0], [59.013, 199.0], [59.2733, 138.0], [69.033501, 159.0], [69.490997, 117.0], [71.012497, 135.0], [72.992203, 144.0], [73.028503, 981.0], [75.008003, 201.0], [78.917801, 195.0], [78.957901, 377.0], [79.956398, 434.0], [80.915901, 167.0], [80.964104, 999.0], [81.0336, 244.0], [85.028297, 228.0], [85.0644, 122.0], [87.007599, 195.0], [87.043999, 159.0], [95.048897, 171.0], [96.968201, 162.0], [97.027603, 163.0], [97.999496, 144.0], [99.0075, 232.0], [101.023201, 205.0], [111.007401, 179.0], [111.044197, 223.0], [113.059601, 134.0], [116.392601, 128.0], [116.927498, 182.0], [119.267998, 125.0], [123.044601, 131.0], [126.903801, 177.0], [139.039597, 127.0], [149.060699, 169.0], [151.039093, 159.0], [160.841003, 179.0], [173.0952, 125.0], [175.075195, 150.0], [225.747192, 182.0], [299.129913, 168.0], [580.078674, 139.0], [623.223877, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 164.032 Da; putative annotation: N/A; putative formula: C5H8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_14LM_BESC-198-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run236:scan:2217", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353282", "EXTRACTSCAN": "31743", "SCANS": "31743", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-1904000000-a7c20134abe30ab0ad00"}, "peaks": [[54.9599, 23.0], [62.8578, 27.0], [63.2598, 30.0], [64.7827, 31.0], [68.013496, 47.0], [71.0131, 30.0], [81.034401, 42.0], [83.050201, 38.0], [84.008598, 42.0], [94.758904, 36.0], [102.401703, 36.0], [108.044998, 40.0], [109.029198, 44.0], [110.024498, 50.0], [112.040199, 37.0], [120.044899, 32.0], [122.0243, 38.0], [122.061401, 82.0], [123.032501, 104.0], [124.040298, 89.0], [136.077393, 31.0], [138.019302, 41.0], [138.056107, 107.0], [150.055496, 53.0], [151.028198, 49.0], [152.035202, 449.0], [152.071594, 344.0], [154.0504, 38.0], [181.038101, 40.0], [182.045105, 52.0], [194.045502, 300.0], [302.088898, 79.0], [314.088104, 999.0], [332.098907, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 302.1161 Da; putative annotation: N/A; putative formula: C10H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "497.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353283", "EXTRACTSCAN": "31744", "SCANS": "31744", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-8910100000-e536a12d4bdf46ffb191"}, "peaks": [[57.0336, 371.0], [59.012798, 669.0], [69.033798, 275.0], [71.012802, 386.0], [72.992104, 708.0], [73.028397, 999.0], [75.007698, 514.0], [81.033401, 242.0], [83.049202, 223.0], [85.028503, 352.0], [87.007698, 423.0], [95.0494, 242.0], [97.028297, 515.0], [99.007797, 342.0], [99.044197, 402.0], [101.023598, 399.0], [107.049301, 205.0], [109.028603, 229.0], [109.064796, 194.0], [111.007797, 260.0], [111.044098, 348.0], [113.023598, 282.0], [115.039497, 197.0], [116.927498, 193.0], [121.064903, 234.0], [123.044502, 369.0], [125.023598, 265.0], [125.059898, 238.0], [127.039001, 237.0], [129.018402, 288.0], [137.059998, 284.0], [139.0392, 295.0], [141.055405, 198.0], [149.059906, 280.0], [151.039505, 329.0], [153.055099, 277.0], [163.076004, 395.0], [165.055099, 237.0], [177.055298, 239.0], [179.071198, 209.0], [187.076202, 237.0], [191.071793, 253.0], [201.091904, 233.0], [219.067001, 213.0], [219.736801, 516.0], [219.763107, 198.0], [243.100403, 201.0], [301.106812, 198.0], [303.156799, 232.0], [497.184509, 874.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-HYDROXYINDOLE (delta mass: 55.9864 Da; putative annotation: N/A; putative formula: CN2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "188.032000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0058_MX746106_negBA_11-011:scan:382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353284", "EXTRACTSCAN": "31745", "SCANS": "31745", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ei-1900000000-db2f2ff0dce131322b2b"}, "peaks": [[41.0009, 254.0], [41.997799, 121.0], [89.0298, 220.0], [118.027, 304.0], [131.035706, 374.0], [132.048904, 161.0], [133.022507, 215.0], [160.039093, 999.0], [188.026306, 480.0], [188.036194, 192.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 136.0887 Da; putative annotation: N/A; putative formula: C9H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:2549", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353285", "EXTRACTSCAN": "31746", "SCANS": "31746", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001a-3950000000-8ad0551176c9b52cf80e"}, "peaks": [[57.033298, 267.0], [58.004601, 111.0], [59.012501, 530.0], [71.012199, 228.0], [72.991402, 53.0], [75.007599, 220.0], [79.956001, 51.0], [85.028099, 82.0], [85.064499, 68.0], [101.023003, 96.0], [103.646599, 44.0], [105.017799, 187.0], [108.020103, 186.0], [109.064903, 54.0], [111.080002, 84.0], [121.0644, 68.0], [123.079597, 81.0], [125.059196, 127.0], [135.079498, 50.0], [137.022202, 67.0], [139.075104, 565.0], [139.111893, 47.0], [149.058899, 74.0], [167.070297, 364.0], [183.101501, 999.0], [195.102402, 59.0], [197.080994, 247.0], [197.117203, 792.0], [225.112503, 690.0], [237.112701, 86.0], [237.149307, 102.0], [239.164795, 84.0], [255.125107, 70.0], [285.06311, 47.0], [285.099915, 89.0], [285.134613, 273.0], [285.170288, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 58.068 Da; putative annotation: N/A; putative formula: CH6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2478:scan:3570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353286", "EXTRACTSCAN": "31747", "SCANS": "31747", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-9520000000-f99dc34833bce1675367"}, "peaks": [[55.020401, 35.0], [59.014702, 34.0], [66.036102, 39.0], [72.993301, 135.0], [75.009399, 26.0], [81.035103, 64.0], [83.012199, 11.0], [85.028603, 221.0], [87.006599, 28.0], [94.029099, 999.0], [99.007202, 56.0], [113.024803, 28.0], [117.021797, 19.0], [125.023499, 292.0], [128.074402, 27.0], [129.019699, 497.0], [143.036697, 53.0], [147.029297, 137.0], [161.046097, 30.0], [205.033997, 156.0], [223.047501, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 63.9886 Da; putative annotation: N/A; putative formula: C4HO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL7_neg-milk:scan:3348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353287", "EXTRACTSCAN": "31748", "SCANS": "31748", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-5910000000-88e11a1f216b09e74bb9"}, "peaks": [[57.0327, 81.0], [59.010899, 189.0], [61.985001, 284.0], [62.9893, 95.0], [63.989201, 95.0], [65.132004, 81.0], [71.014, 189.0], [71.490898, 81.0], [72.989998, 81.0], [85.027199, 284.0], [87.0084, 189.0], [89.023003, 794.0], [96.0159, 81.0], [97.029297, 81.0], [99.007797, 95.0], [101.020401, 284.0], [103.053299, 81.0], [112.6754, 95.0], [113.0233, 999.0], [114.055099, 81.0], [115.043297, 95.0], [116.320503, 81.0], [116.841003, 81.0], [117.017303, 81.0], [119.034203, 189.0], [131.031998, 95.0], [139.024994, 189.0], [141.015503, 95.0], [147.029602, 95.0], [149.045502, 189.0], [159.029999, 95.0], [161.044296, 379.0], [177.038895, 95.0], [179.054794, 521.0], [179.668396, 81.0], [182.036499, 95.0], [182.300095, 81.0], [183.037094, 81.0], [184.031006, 95.0], [189.046402, 81.0], [201.025101, 95.0], [206.114105, 81.0], [217.043701, 81.0], [225.056503, 81.0], [240.959, 81.0], [248.985199, 95.0], [255.082703, 189.0], [282.988495, 81.0], [302.012604, 81.0], [405.079102, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 742.4331 Da; putative annotation: N/A; putative formula: C39H66O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "921.489000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088845:HFD2:scan:4889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353288", "EXTRACTSCAN": "31749", "SCANS": "31749", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02mi-8800090007-ef51f7083f57004082a3"}, "peaks": [[66.626801, 23.0], [71.012497, 174.0], [73.848503, 26.0], [74.805702, 23.0], [75.007301, 132.0], [77.998901, 30.0], [85.028297, 176.0], [89.0233, 304.0], [89.4021, 24.0], [95.012497, 31.0], [99.007797, 167.0], [101.023399, 263.0], [101.407898, 26.0], [102.391197, 32.0], [102.522003, 24.0], [113.023399, 231.0], [119.033997, 204.0], [125.023804, 56.0], [139.002106, 50.0], [142.219803, 25.0], [156.675705, 27.0], [157.012894, 61.0], [161.044693, 106.0], [177.509293, 27.0], [179.053497, 35.0], [381.167297, 28.0], [405.268402, 42.0], [498.2341, 30.0], [513.290527, 242.0], [514.292725, 184.0], [515.30658, 783.0], [603.641418, 30.0], [628.028992, 30.0], [921.482483, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Hydroxy-3-methyl-2,3-dihydro-1H-indol-2-one (delta mass: 42.0104 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_148NEG:scan:5143", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353289", "EXTRACTSCAN": "31750", "SCANS": "31750", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-afddc559ad1f2868e01a"}, "peaks": [[51.379601, 72.0], [56.340099, 74.0], [56.417198, 76.0], [58.310799, 91.0], [72.855103, 65.0], [79.130501, 70.0], [92.103302, 68.0], [127.871002, 143.0], [133.235703, 74.0], [134.061996, 999.0], [138.004105, 69.0], [139.384995, 72.0], [144.958801, 74.0], [147.084305, 75.0], [148.027802, 67.0], [148.077393, 116.0], [151.977707, 72.0], [161.048904, 142.0], [162.057297, 154.0], [168.400497, 70.0], [172.421097, 72.0], [175.146393, 70.0], [176.072006, 83.0], [189.044693, 494.0], [196.287292, 73.0], [197.121399, 67.0], [204.067902, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 631.5437 Da; putative annotation: N/A; putative formula: C42H69N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "792.589000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:918_SPC-WM_n:scan:6166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353290", "EXTRACTSCAN": "31751", "SCANS": "31751", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6903000000-8d8019dc771fb1567e1c"}, "peaks": [[83.0131, 40.0], [83.109001, 27.0], [85.028503, 103.0], [87.007896, 70.0], [89.023697, 999.0], [95.013, 63.0], [101.016296, 63.0], [101.023598, 909.0], [113.015297, 38.0], [113.023697, 417.0], [115.4478, 27.0], [119.033897, 180.0], [125.023697, 33.0], [131.033401, 52.0], [143.033493, 66.0], [161.044495, 46.0], [179.055405, 48.0], [237.222107, 35.0], [281.248199, 102.0], [305.051208, 104.0], [335.292206, 42.0], [351.324799, 55.0], [359.296112, 182.0], [360.299713, 177.0], [361.301514, 94.0], [376.357208, 60.0], [632.598389, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 13.7971 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.843000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:40-1:scan:1864", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353291", "EXTRACTSCAN": "31752", "SCANS": "31752", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-3900000000-44cbccc5d78f862f0698"}, "peaks": [[55.018902, 20.0], [57.0345, 45.0], [59.013901, 126.0], [69.0345, 12.0], [71.013901, 353.0], [73.029602, 129.0], [83.014, 178.0], [85.029701, 169.0], [89.024597, 47.0], [97.029404, 43.0], [101.024498, 999.0], [113.024498, 395.0], [119.050697, 20.0], [125.025101, 15.0], [131.035294, 84.0], [134.971207, 11.0], [136.004501, 12.0], [136.014893, 12.0], [143.033905, 12.0], [162.8414, 776.0], [163.015198, 15.0], [163.0616, 494.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Bisdemethoxycurcumin (delta mass: 351.2633 Da; putative annotation: N/A; putative formula: C18H33N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.361000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix501_neg_CE90:scan:3695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353292", "EXTRACTSCAN": "31753", "SCANS": "31753", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-9700000000-c46574108f565bd40d48"}, "peaks": [[50.509602, 54.0], [52.0187, 98.0], [56.049999, 298.0], [58.0294, 112.0], [58.315498, 55.0], [59.758701, 68.0], [66.034698, 89.0], [68.050201, 72.0], [70.029503, 168.0], [82.722099, 69.0], [85.331802, 63.0], [87.056297, 64.0], [92.050499, 952.0], [94.0298, 78.0], [98.024803, 76.0], [101.039902, 65.0], [115.055397, 93.0], [115.241203, 61.0], [117.045799, 999.0], [119.061401, 235.0], [126.092697, 77.0], [128.050598, 187.0], [130.042099, 61.0], [134.082306, 71.0], [145.066193, 60.0], [174.241104, 64.0], [186.153, 60.0], [246.681702, 64.0], [307.100494, 64.0], [473.480591, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin (delta mass: 70.0423 Da; putative annotation: N/A; putative formula: C4H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2105667_NEG:scan:3700", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353293", "EXTRACTSCAN": "31754", "SCANS": "31754", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017i-1194000000-07e993723dc826d0b9c5"}, "peaks": [[53.7743, 68.0], [55.041599, 78.0], [55.286499, 73.0], [57.0341, 73.0], [59.013401, 136.0], [62.146702, 82.0], [66.947899, 77.0], [73.487099, 70.0], [74.360397, 77.0], [94.982002, 68.0], [106.2714, 75.0], [106.527901, 74.0], [109.065697, 86.0], [110.024399, 75.0], [135.209198, 82.0], [137.061005, 83.0], [139.816895, 69.0], [181.890594, 79.0], [187.076706, 88.0], [187.112396, 123.0], [189.055298, 81.0], [201.842606, 83.0], [203.108002, 133.0], [208.629395, 122.0], [208.640503, 140.0], [213.128799, 261.0], [218.053101, 80.0], [231.066299, 130.0], [231.102707, 281.0], [231.139404, 780.0], [233.119095, 113.0], [247.133606, 131.0], [257.082703, 123.0], [257.118591, 225.0], [257.155212, 167.0], [275.056488, 131.0], [275.092285, 288.0], [275.129395, 744.0], [275.16571, 215.0], [293.654297, 79.0], [301.619507, 149.0], [319.083191, 202.0], [319.119202, 999.0], [319.155304, 546.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 673.6362 Da; putative annotation: N/A; putative formula: C44H83NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "834.682000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SFG-WM_n:scan:6636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353294", "EXTRACTSCAN": "31755", "SCANS": "31755", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5900000000-c901561afd1e68801686"}, "peaks": [[78.958, 42.0], [83.012703, 63.0], [85.0093, 30.0], [85.028297, 92.0], [86.7668, 33.0], [87.007599, 38.0], [89.023499, 999.0], [95.012497, 67.0], [97.028297, 35.0], [101.023399, 988.0], [113.023499, 554.0], [119.034103, 218.0], [125.022797, 48.0], [127.2612, 32.0], [128.194702, 30.0], [133.4758, 34.0], [143.034302, 71.0], [145.030106, 52.0], [149.044296, 38.0], [152.995102, 49.0], [161.044495, 30.0], [187.040894, 32.0], [209.250107, 27.0], [281.2453, 42.0], [283.262787, 113.0], [288.445892, 29.0], [305.032501, 67.0], [305.065491, 36.0], [391.357788, 69.0], [393.375092, 54.0], [416.386414, 43.0], [418.406891, 59.0], [617.461121, 34.0], [672.628784, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 84.0478 Da; putative annotation: N/A; putative formula: C5H9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_13:scan:598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353295", "EXTRACTSCAN": "31756", "SCANS": "31756", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6977000000-69f9a5acd881272d181a"}, "peaks": [[57.033699, 86.0], [59.013, 240.0], [71.012802, 113.0], [72.991997, 74.0], [73.028702, 110.0], [78.958199, 82.0], [80.964203, 83.0], [83.049202, 58.0], [85.028603, 184.0], [87.007896, 163.0], [95.0495, 53.0], [101.023598, 102.0], [107.049004, 58.0], [110.023499, 52.0], [111.007896, 65.0], [111.043701, 71.0], [112.039703, 102.0], [113.023598, 87.0], [122.060097, 58.0], [123.044701, 51.0], [124.039803, 104.0], [137.059998, 50.0], [138.054901, 57.0], [138.793503, 47.0], [140.070801, 94.0], [141.837204, 45.0], [150.055496, 86.0], [152.070404, 69.0], [159.080994, 113.0], [162.092499, 63.0], [177.091293, 74.0], [178.086502, 55.0], [178.123703, 105.0], [185.097794, 74.0], [188.689407, 46.0], [190.088196, 63.0], [203.106506, 102.0], [204.102402, 56.0], [219.573502, 338.0], [221.095596, 64.0], [221.129395, 135.0], [222.114395, 94.0], [231.703705, 48.0], [233.091599, 75.0], [247.108795, 159.0], [265.119385, 361.0], [303.140503, 65.0], [309.061798, 100.0], [309.106689, 999.0], [309.142487, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(3,4-dihydroxyphenyl)heptan-3-yl acetate (delta mass: 102.0314 Da; putative annotation: N/A; putative formula: C4H6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_F11:scan:856", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353296", "EXTRACTSCAN": "31757", "SCANS": "31757", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-7219800000-83292d0cf3114ef51dce"}, "peaks": [[59.013, 231.0], [59.100899, 145.0], [59.745899, 137.0], [71.013, 114.0], [85.007202, 119.0], [85.251701, 106.0], [95.012901, 139.0], [99.169296, 119.0], [101.024399, 199.0], [169.086197, 176.0], [295.134613, 218.0], [313.144196, 945.0], [336.100708, 161.0], [382.633911, 153.0], [452.956787, 143.0], [475.196198, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine (delta mass: 72.0572 Da; putative annotation: N/A; putative formula: C4H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep1:scan:8699", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353297", "EXTRACTSCAN": "31758", "SCANS": "31758", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007c-0910000000-0aec9d0dca03f5365e36"}, "peaks": [[57.172699, 78.0], [76.004402, 73.0], [80.093399, 82.0], [94.029198, 85.0], [101.723396, 73.0], [110.874298, 70.0], [123.031601, 999.0], [124.039101, 79.0], [137.047501, 554.0], [147.956696, 121.0], [166.095505, 127.0], [193.100006, 141.0], [194.082504, 120.0], [194.118805, 696.0], [194.154999, 218.0], [238.108795, 339.0], [238.144608, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 129.0786 Da; putative annotation: N/A; putative formula: C6H11NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:1162", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353298", "EXTRACTSCAN": "31759", "SCANS": "31759", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-3900000000-fae9603bee3c57cb1102"}, "peaks": [[52.745701, 16.0], [59.012798, 66.0], [71.012703, 37.0], [73.027901, 18.0], [75.007896, 20.0], [78.958199, 26.0], [87.938202, 16.0], [89.023399, 515.0], [96.9683, 24.0], [101.022903, 46.0], [104.034203, 55.0], [116.033798, 23.0], [128.034302, 999.0], [128.043396, 13.0], [129.018005, 79.0], [129.037506, 43.0], [130.0215, 40.0], [130.038498, 77.0], [130.049805, 47.0], [145.096802, 33.0], [146.0448, 92.0], [146.081497, 134.0], [146.101105, 32.0], [158.977997, 25.0], [159.029205, 22.0], [211.009598, 23.0], [218.005997, 26.0], [218.066406, 20.0], [221.095703, 32.0], [236.016006, 55.0], [306.192596, 21.0], [308.038513, 48.0], [308.091614, 22.0], [308.135498, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromotryptamine (delta mass: 44.2472 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_A_3_NEG_C18:scan:8665", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353299", "EXTRACTSCAN": "31760", "SCANS": "31760", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9450000000-8d040d6069bc6b684b3a"}, "peaks": [[53.929501, 26.0], [60.899601, 26.0], [65.537697, 25.0], [71.673302, 24.0], [74.024498, 140.0], [78.918602, 999.0], [96.960098, 33.0], [100.933502, 45.0], [104.928802, 33.0], [193.961304, 553.0], [207.9785, 32.0], [219.977097, 215.0], [237.002808, 62.0], [280.993896, 103.0], [281.249695, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 310.2323 Da; putative annotation: N/A; putative formula: C19H34OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "615.362000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS3487:MMNEG_AX5T2:scan:1533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353300", "EXTRACTSCAN": "31761", "SCANS": "31761", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0012091000-323294d1ef7b1f0c176e"}, "peaks": [[225.074097, 48.0], [229.196106, 68.0], [242.0793, 26.0], [284.243805, 43.0], [285.243896, 43.0], [286.252686, 43.0], [327.230591, 94.0], [328.235901, 98.0], [329.239288, 62.0], [330.243805, 58.0], [553.31189, 187.0], [554.312012, 147.0], [554.327026, 10.0], [555.320618, 999.0], [615.345093, 179.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 590.3661 Da; putative annotation: N/A; putative formula: C43H46N2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "751.412000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_16:scan:3351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353301", "EXTRACTSCAN": "31762", "SCANS": "31762", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-062i-9830416000-45fe2651f5bdf225024b"}, "peaks": [[59.012402, 943.0], [69.033096, 53.0], [71.012398, 394.0], [72.991699, 22.0], [73.028099, 117.0], [81.033096, 41.0], [83.012398, 127.0], [85.028, 165.0], [87.007202, 207.0], [87.0438, 36.0], [89.023003, 102.0], [95.012497, 62.0], [97.028198, 96.0], [99.007301, 102.0], [101.016502, 22.0], [101.023003, 358.0], [101.029602, 22.0], [111.0075, 19.0], [112.014999, 25.0], [113.023003, 296.0], [113.059402, 39.0], [115.038803, 35.0], [119.033897, 55.0], [124.015297, 352.0], [125.023102, 552.0], [127.038803, 23.0], [131.070099, 275.0], [139.038605, 22.0], [143.0336, 122.0], [161.044403, 52.0], [251.238907, 27.0], [271.227692, 999.0], [285.243195, 58.0], [313.237091, 34.0], [337.238495, 28.0], [379.249512, 64.0], [397.259888, 43.0], [415.270111, 403.0], [433.280487, 542.0], [457.281494, 78.0], [475.291595, 306.0], [517.303284, 24.0], [559.309692, 57.0], [577.323303, 221.0], [595.3349, 147.0], [619.333008, 598.0], [637.344299, 761.0], [679.354004, 485.0], [733.404419, 45.0], [751.40802, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 134.0578 Da; putative annotation: N/A; putative formula: C5H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:4-SEN12c:scan:1988", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353302", "EXTRACTSCAN": "31763", "SCANS": "31763", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-2900000000-5d195ab0d4fd25ff0a9d"}, "peaks": [[51.554501, 70.0], [59.0121, 96.0], [63.402699, 85.0], [71.012199, 185.0], [84.511803, 87.0], [89.022903, 196.0], [101.022903, 263.0], [103.282799, 85.0], [119.033501, 126.0], [134.045807, 999.0], [135.050293, 554.0], [154.184799, 95.0], [156.962906, 102.0], [161.044006, 140.0], [267.109802, 129.0], [313.108612, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Asp-Ala (delta mass: 226.1684 Da; putative annotation: N/A; putative formula: C12H22N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.236000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:57:scan:2360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353303", "EXTRACTSCAN": "31764", "SCANS": "31764", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000m-9315100000-28c857f6673138508b4d"}, "peaks": [[70.0299, 25.0], [84.951797, 10.0], [87.0569, 25.0], [88.041, 999.0], [96.010002, 238.0], [98.025703, 295.0], [113.037102, 83.0], [114.020897, 22.0], [116.073402, 10.0], [124.028503, 21.0], [130.087799, 27.0], [131.046494, 69.0], [138.092606, 17.0], [139.087799, 35.0], [140.070908, 13.0], [141.067703, 10.0], [155.081802, 39.0], [155.118195, 73.0], [157.133698, 39.0], [166.085907, 51.0], [181.096298, 21.0], [183.112396, 25.0], [201.123199, 173.0], [209.091507, 31.0], [225.160294, 68.0], [227.103699, 22.0], [350.208313, 49.0], [394.198486, 965.0], [411.225189, 157.0], [412.20929, 18.0], [429.234802, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 188.1202 Da; putative annotation: N/A; putative formula: C13H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F4_neg:scan:1014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353304", "EXTRACTSCAN": "31765", "SCANS": "31765", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-6649000000-e33c96f0bd6696f7a8b1"}, "peaks": [[57.033501, 121.0], [59.012901, 229.0], [61.987301, 89.0], [71.012901, 122.0], [71.049202, 80.0], [73.028503, 189.0], [81.0336, 88.0], [83.0494, 119.0], [85.028397, 244.0], [87.008003, 70.0], [88.298798, 73.0], [93.283096, 72.0], [99.044296, 108.0], [109.065201, 77.0], [111.0439, 189.0], [111.080902, 70.0], [112.984802, 332.0], [123.043999, 130.0], [123.080902, 82.0], [125.059402, 129.0], [135.081406, 84.0], [137.060104, 122.0], [149.096695, 107.0], [151.076004, 157.0], [175.112793, 71.0], [179.071594, 74.0], [188.556396, 73.0], [205.121796, 80.0], [217.122498, 80.0], [221.4608, 142.0], [221.481796, 132.0], [230.192596, 73.0], [243.139496, 180.0], [247.133499, 79.0], [261.147186, 82.0], [277.144287, 108.0], [287.129303, 138.0], [289.145111, 131.0], [301.181488, 107.0], [305.139191, 159.0], [307.156006, 105.0], [321.173187, 88.0], [323.148499, 189.0], [337.163696, 123.0], [337.203186, 154.0], [345.173889, 95.0], [363.185303, 107.0], [365.198486, 98.0], [381.145905, 91.0], [381.196808, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Nitro-1H-indole-2-carboxylic acid (delta mass: 2.0255 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "207.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D_151NEG:scan:2176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353305", "EXTRACTSCAN": "31766", "SCANS": "31766", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-6900000000-c357f9cab4c5612db4b4"}, "peaks": [[50.925301, 83.0], [57.538601, 87.0], [59.791801, 78.0], [60.179298, 89.0], [66.396797, 80.0], [73.0299, 513.0], [74.255798, 82.0], [77.545303, 90.0], [91.6931, 89.0], [97.329498, 95.0], [100.208397, 93.0], [122.048401, 92.0], [139.753403, 81.0], [152.809296, 103.0], [161.0466, 999.0], [161.748703, 103.0], [162.662292, 102.0], [165.399506, 105.0], [171.881805, 112.0], [205.028397, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 182.0943 Da; putative annotation: N/A; putative formula: C10H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:1187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353306", "EXTRACTSCAN": "31767", "SCANS": "31767", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9617000000-dd0276e28f907925dc2c"}, "peaks": [[53.237499, 70.0], [57.033501, 122.0], [59.012699, 187.0], [62.297901, 64.0], [71.012703, 183.0], [72.992203, 429.0], [73.028503, 203.0], [75.007698, 368.0], [79.956398, 108.0], [80.964104, 190.0], [85.028397, 208.0], [87.007698, 374.0], [87.044403, 121.0], [90.069397, 73.0], [97.028198, 77.0], [99.044296, 117.0], [99.148201, 82.0], [101.023598, 198.0], [109.028503, 124.0], [111.007797, 88.0], [111.0439, 169.0], [113.023804, 129.0], [113.059898, 79.0], [117.018799, 106.0], [123.044701, 128.0], [123.080704, 78.0], [125.060303, 153.0], [137.060196, 133.0], [139.037994, 77.0], [139.075195, 96.0], [153.054794, 94.0], [153.0923, 104.0], [169.050003, 78.0], [179.071106, 102.0], [181.086502, 85.0], [220.123199, 104.0], [220.149307, 368.0], [236.867294, 73.0], [265.119904, 73.0], [301.130005, 84.0], [311.083893, 97.0], [311.121796, 471.0], [315.098999, 151.0], [323.872986, 78.0], [329.084015, 101.0], [329.123901, 199.0], [347.086914, 235.0], [347.133698, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 663.6583 Da; putative annotation: N/A; putative formula: C41H85N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "842.714000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:6838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353307", "EXTRACTSCAN": "31768", "SCANS": "31768", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-4911001000-f4370a78d51d6170039e"}, "peaks": [[78.958504, 133.0], [79.989799, 69.0], [85.028297, 78.0], [89.023697, 999.0], [101.017097, 112.0], [101.023697, 974.0], [113.023598, 499.0], [119.034103, 266.0], [124.371399, 67.0], [125.083199, 76.0], [129.974106, 64.0], [131.034698, 77.0], [135.835297, 65.0], [137.408798, 66.0], [143.033905, 81.0], [152.307297, 72.0], [152.994995, 188.0], [161.044601, 117.0], [179.055801, 69.0], [215.7258, 118.0], [226.624695, 76.0], [283.262604, 237.0], [305.051086, 95.0], [309.281403, 94.0], [337.311005, 137.0], [378.37619, 76.0], [462.622803, 85.0], [621.345398, 80.0], [634.608887, 174.0], [645.571594, 92.0], [749.868713, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Difluoromethoxy)-1H-benzimidazole-2-thiol (delta mass: 27.9339 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.943000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_31_PJ103:scan:1813", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353308", "EXTRACTSCAN": "31769", "SCANS": "31769", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-0d5d03b945f150cdc7e7"}, "peaks": [[55.360298, 93.0], [55.360802, 150.0], [55.361301, 166.0], [55.361801, 134.0], [55.362301, 77.0], [104.543503, 130.0], [104.5448, 186.0], [104.546097, 195.0], [104.547401, 155.0], [104.548599, 89.0], [148.561493, 117.0], [148.563705, 167.0], [148.565903, 181.0], [148.567993, 150.0], [148.570206, 92.0], [174.946304, 51.0], [174.949097, 269.0], [174.951904, 609.0], [174.954697, 974.0], [174.957397, 999.0], [174.960205, 647.0], [174.962997, 310.0], [174.965805, 80.0], [175.945404, 70.0], [175.948196, 135.0], [175.951004, 163.0], [175.953796, 133.0], [175.956604, 68.0], [184.530106, 119.0], [184.533096, 176.0], [184.536102, 189.0], [184.539093, 150.0], [184.542099, 86.0], [215.006699, 75.0], [215.010406, 143.0], [215.014206, 172.0], [215.018005, 144.0], [215.021805, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 44.0995 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:C1_Hilic_neg:scan:7606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353309", "EXTRACTSCAN": "31770", "SCANS": "31770", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-0190000000-d2bc0dc811523c2d86df"}, "peaks": [[61.990398, 127.0], [76.971497, 14.0], [80.968597, 55.0], [93.973999, 30.0], [115.0047, 50.0], [149.049606, 56.0], [150.057602, 198.0], [159.983994, 19.0], [178.043106, 62.0], [206.115204, 155.0], [207.113693, 55.0], [207.130203, 859.0], [222.109299, 69.0], [222.123703, 92.0], [222.138397, 184.0], [222.153107, 999.0], [222.182098, 528.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 132.0424 Da; putative annotation: N/A; putative formula: C5H8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "325.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353310", "EXTRACTSCAN": "31771", "SCANS": "31771", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9301000000-eb0de5a012960ec0fa51"}, "peaks": [[58.005299, 27.0], [58.0285, 24.0], [59.012798, 159.0], [59.9645, 26.0], [71.0131, 126.0], [71.049103, 30.0], [72.992104, 999.0], [73.028397, 69.0], [75.007896, 142.0], [83.013, 32.0], [83.720001, 28.0], [85.028503, 152.0], [87.007797, 244.0], [89.023499, 96.0], [91.012001, 26.0], [96.959099, 299.0], [97.028198, 48.0], [99.044098, 53.0], [101.023499, 99.0], [105.018204, 88.0], [110.974403, 73.0], [111.007698, 100.0], [113.023804, 86.0], [117.018097, 90.0], [129.018402, 78.0], [129.054504, 58.0], [130.997803, 75.0], [143.034195, 57.0], [161.008408, 121.0], [165.650604, 27.0], [193.071503, 75.0], [205.071198, 32.0], [221.420303, 71.0], [325.113098, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 144.079 Da; putative annotation: N/A; putative formula: C7H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353311", "EXTRACTSCAN": "31772", "SCANS": "31772", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9535000000-a3a4b1c5959730aeee54"}, "peaks": [[51.628899, 50.0], [57.033699, 90.0], [59.012798, 290.0], [60.1716, 58.0], [69.033501, 148.0], [71.012802, 220.0], [72.992104, 165.0], [73.028503, 219.0], [75.007599, 191.0], [83.049004, 99.0], [85.028603, 304.0], [85.033401, 51.0], [87.007896, 272.0], [87.043999, 166.0], [89.023598, 83.0], [95.049301, 67.0], [97.028297, 78.0], [99.044197, 175.0], [101.023102, 196.0], [109.028297, 104.0], [111.044197, 150.0], [113.023201, 174.0], [113.059799, 82.0], [115.0392, 91.0], [125.059799, 92.0], [127.038803, 171.0], [129.054794, 71.0], [137.060196, 72.0], [138.055206, 95.0], [139.038803, 70.0], [151.075607, 63.0], [157.049896, 73.0], [161.080902, 91.0], [204.478806, 54.0], [225.675995, 144.0], [231.077194, 87.0], [247.108307, 97.0], [266.430786, 52.0], [273.123596, 141.0], [291.097992, 152.0], [291.135406, 237.0], [299.115204, 120.0], [303.148987, 72.0], [317.11969, 192.0], [335.091614, 220.0], [335.131897, 999.0], [335.246307, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 636.3522 Da; putative annotation: N/A; putative formula: C45H49OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "785.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_16RF29108_NEG:scan:1073", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353312", "EXTRACTSCAN": "31773", "SCANS": "31773", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-5300110900-1a119cf423e811576404"}, "peaks": [[55.038399, 45.0], [59.012402, 173.0], [60.386398, 49.0], [70.509003, 54.0], [71.012398, 215.0], [73.028, 57.0], [87.007103, 83.0], [89.023102, 305.0], [99.007301, 63.0], [100.903603, 40.0], [101.023399, 249.0], [112.984001, 71.0], [113.023003, 87.0], [119.033997, 94.0], [143.033798, 64.0], [149.044296, 54.0], [157.057205, 45.0], [191.054901, 50.0], [218.206894, 60.0], [233.065506, 54.0], [427.285095, 217.0], [589.340515, 387.0], [721.383789, 677.0], [739.393127, 999.0], [741.180786, 52.0], [752.578674, 63.0], [785.398376, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GULOSE (delta mass: 335.1628 Da; putative annotation: N/A; putative formula: C12H25N5O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "514.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:4904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353313", "EXTRACTSCAN": "31774", "SCANS": "31774", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3930600000-4f9c4ee7ae343f047a00"}, "peaks": [[58.286598, 54.0], [59.012699, 67.0], [65.041496, 58.0], [71.0131, 85.0], [74.023697, 137.0], [81.429298, 58.0], [87.007797, 71.0], [89.023499, 78.0], [97.310204, 56.0], [113.024399, 78.0], [114.842598, 83.0], [127.050797, 107.0], [128.0345, 756.0], [131.045807, 63.0], [132.315598, 63.0], [168.600296, 72.0], [183.113403, 113.0], [185.056198, 272.0], [227.104294, 285.0], [235.874603, 58.0], [254.116302, 210.0], [352.160889, 112.0], [426.162201, 999.0], [470.186493, 73.0], [494.649506, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 342.1838 Da; putative annotation: N/A; putative formula: C14H26N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:3913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353314", "EXTRACTSCAN": "31775", "SCANS": "31775", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0110-9411010000-fbbfd8cf2e4e12107b0d"}, "peaks": [[55.018002, 167.0], [57.0336, 138.0], [59.012901, 196.0], [71.013, 102.0], [73.028503, 999.0], [75.007698, 153.0], [78.958, 177.0], [79.956398, 581.0], [80.964203, 701.0], [81.033798, 88.0], [85.028397, 116.0], [87.007896, 83.0], [87.044098, 122.0], [96.968597, 93.0], [97.028297, 129.0], [99.007698, 83.0], [99.0439, 93.0], [101.023598, 90.0], [107.0494, 88.0], [111.007896, 117.0], [111.044296, 120.0], [113.023598, 134.0], [113.060097, 87.0], [116.928001, 91.0], [121.066002, 84.0], [123.0439, 125.0], [125.023598, 132.0], [137.060196, 145.0], [151.039597, 76.0], [153.055206, 110.0], [157.048996, 88.0], [163.075699, 113.0], [165.055496, 79.0], [177.054703, 77.0], [193.085602, 82.0], [207.102905, 87.0], [218.5569, 296.0], [218.583405, 355.0], [241.123199, 79.0], [303.144196, 109.0], [339.156891, 84.0], [341.177612, 111.0], [383.181091, 85.0], [383.2276, 114.0], [415.212494, 85.0], [459.207794, 196.0], [491.260986, 122.0], [503.230194, 130.0], [535.17572, 386.0], [535.250183, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 394.163 Da; putative annotation: N/A; putative formula: C15H23N8O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "555.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_2:scan:3411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353315", "EXTRACTSCAN": "31776", "SCANS": "31776", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05e9-9800000000-e83f8b9722daf9dead16"}, "peaks": [[59.013, 239.0], [71.012901, 158.0], [72.992104, 133.0], [73.028503, 999.0], [75.007896, 253.0], [78.958298, 271.0], [79.9562, 491.0], [80.964203, 579.0], [81.0336, 161.0], [83.013, 130.0], [85.028603, 143.0], [87.007698, 176.0], [87.044197, 263.0], [95.049301, 162.0], [97.028702, 184.0], [97.999901, 123.0], [99.007896, 289.0], [99.044296, 169.0], [101.023499, 160.0], [107.049202, 133.0], [109.028503, 193.0], [109.065002, 144.0], [111.008102, 186.0], [111.044296, 196.0], [113.023697, 228.0], [113.060097, 167.0], [115.039101, 140.0], [115.919899, 165.0], [116.927902, 172.0], [121.065201, 172.0], [123.044296, 179.0], [125.023598, 197.0], [125.059799, 151.0], [126.904297, 111.0], [127.0392, 125.0], [129.0186, 116.0], [135.080399, 113.0], [137.059998, 202.0], [139.0392, 155.0], [143.034805, 115.0], [151.0755, 140.0], [153.054993, 216.0], [160.841705, 204.0], [167.071503, 108.0], [179.070099, 132.0], [189.091599, 149.0], [191.072205, 119.0], [273.113312, 110.0], [303.1604, 133.0], [555.201782, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 132.0011 Da; putative annotation: N/A; putative formula: C3H6N2P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:5532", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353316", "EXTRACTSCAN": "31777", "SCANS": "31777", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7590000000-8a15c8a6d7250a170672"}, "peaks": [[50.6497, 28.0], [59.013901, 258.0], [71.014, 262.0], [72.993202, 67.0], [75.004402, 44.0], [75.008797, 428.0], [79.957497, 97.0], [85.029701, 35.0], [89.024498, 202.0], [110.111397, 27.0], [113.024002, 33.0], [119.050301, 160.0], [129.019897, 45.0], [147.029495, 69.0], [149.046295, 27.0], [165.037003, 33.0], [183.003906, 707.0], [267.940002, 29.0], [297.042114, 999.0], [297.111694, 654.0], [297.202698, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 346.4466 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.555000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON8_neg-milk:scan:4945", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353317", "EXTRACTSCAN": "31778", "SCANS": "31778", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1904000000-f16192f2ae0c276efc77"}, "peaks": [[59.0121, 34.0], [71.009499, 68.0], [73.030998, 102.0], [74.027702, 34.0], [83.015297, 68.0], [89.021896, 102.0], [91.026001, 34.0], [97.028198, 102.0], [98.0289, 34.0], [101.022102, 223.0], [102.024696, 102.0], [103.0308, 34.0], [108.0373, 29.0], [113.026604, 34.0], [114.028397, 29.0], [115.031502, 34.0], [117.044998, 29.0], [119.028397, 34.0], [120.033203, 34.0], [143.032394, 205.0], [144.032593, 68.0], [145.036194, 68.0], [149.040802, 34.0], [152.987, 34.0], [161.0466, 660.0], [162.046906, 503.0], [163.050293, 346.0], [164.056702, 68.0], [165.053696, 68.0], [171.010605, 34.0], [179.055298, 184.0], [180.059006, 136.0], [181.057999, 136.0], [182.056, 136.0], [225.099304, 34.0], [263.084198, 102.0], [264.074493, 34.0], [265.089386, 68.0], [281.075195, 34.0], [300.089508, 29.0], [315.0466, 34.0], [324.115997, 29.0], [327.159302, 29.0], [330.898987, 29.0], [332.029907, 29.0], [333.054993, 999.0], [341.105194, 68.0], [342.113007, 68.0], [343.109314, 136.0], [344.130615, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 228.152 Da; putative annotation: N/A; putative formula: C9H20N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_65:scan:2826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353318", "EXTRACTSCAN": "31779", "SCANS": "31779", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9510000000-bd7104474688645856b6"}, "peaks": [[56.633499, 131.0], [57.034, 515.0], [59.013302, 999.0], [60.632401, 143.0], [69.084396, 124.0], [71.013397, 165.0], [71.049797, 188.0], [72.992599, 492.0], [73.029099, 311.0], [80.964798, 258.0], [83.049896, 188.0], [85.028999, 301.0], [87.008003, 405.0], [87.044899, 282.0], [95.049698, 173.0], [96.960197, 265.0], [97.029297, 208.0], [97.065102, 222.0], [99.045097, 259.0], [101.024002, 144.0], [109.065498, 245.0], [111.044899, 261.0], [113.024002, 242.0], [116.927803, 223.0], [121.064903, 253.0], [123.0812, 262.0], [125.060303, 278.0], [126.904297, 561.0], [141.055099, 178.0], [149.096695, 189.0], [151.074997, 148.0], [163.036194, 141.0], [175.076004, 156.0], [177.091705, 226.0], [205.123703, 163.0], [227.143997, 170.0], [264.640594, 130.0], [271.171814, 249.0], [289.214691, 163.0], [297.040192, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 17.9224 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.947000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353319", "EXTRACTSCAN": "31780", "SCANS": "31780", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01oy-9600000000-d9111f429644a7ac6069"}, "peaks": [[71.012398, 242.0], [72.9916, 437.0], [75.007301, 362.0], [77.145897, 110.0], [79.912003, 102.0], [80.963799, 317.0], [84.189598, 83.0], [85.027802, 533.0], [94.979301, 851.0], [95.950798, 295.0], [96.958603, 999.0], [99.0075, 125.0], [101.022903, 183.0], [103.001999, 133.0], [112.953697, 429.0], [113.022903, 529.0], [127.013496, 256.0], [129.017593, 153.0], [131.033798, 300.0], [136.665802, 94.0], [154.4095, 90.0], [157.370499, 94.0], [175.024704, 152.0], [178.026306, 195.0], [193.034698, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 194.073 Da; putative annotation: N/A; putative formula: C14H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Pre:scan:7922", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353320", "EXTRACTSCAN": "31781", "SCANS": "31781", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-3395000000-c9889b18d139b3c9ab92"}, "peaks": [[55.0182, 19.0], [59.0131, 157.0], [71.013397, 278.0], [72.992599, 26.0], [73.0289, 71.0], [83.013397, 71.0], [85.029198, 113.0], [87.0084, 39.0], [89.024101, 51.0], [97.029503, 22.0], [99.008499, 32.0], [101.0242, 27.0], [111.008598, 76.0], [112.016701, 125.0], [113.020599, 26.0], [113.024498, 308.0], [114.027802, 23.0], [125.0243, 31.0], [135.044693, 40.0], [197.060898, 114.0], [199.076706, 37.0], [206.843002, 20.0], [211.076294, 162.0], [212.081894, 37.0], [220.589096, 21.0], [223.076904, 26.0], [227.071304, 44.0], [230.058395, 27.0], [239.071503, 152.0], [240.078903, 95.0], [243.066299, 61.0], [244.072906, 22.0], [257.082214, 181.0], [258.084808, 31.0], [269.081787, 674.0], [270.086212, 171.0], [271.097687, 106.0], [285.076294, 40.0], [285.113007, 26.0], [295.097198, 43.0], [299.092285, 367.0], [300.095612, 51.0], [302.079712, 55.0], [313.1091, 19.0], [323.09259, 70.0], [329.103088, 186.0], [330.105988, 46.0], [339.333801, 21.0], [341.10321, 58.0], [359.113495, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 688.612 Da; putative annotation: N/A; putative formula: C43H80N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "867.668000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:526_SFG-WM_n:scan:6618", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353321", "EXTRACTSCAN": "31782", "SCANS": "31782", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5912001000-c4688059065837ebabd4"}, "peaks": [[78.958603, 102.0], [84.812798, 69.0], [89.023499, 999.0], [91.805702, 73.0], [101.023499, 887.0], [113.0233, 448.0], [119.034103, 228.0], [143.033295, 86.0], [152.994995, 143.0], [161.044403, 96.0], [179.057007, 87.0], [283.264496, 196.0], [284.265686, 174.0], [305.014313, 111.0], [305.051208, 175.0], [326.791595, 74.0], [337.307098, 117.0], [363.326599, 76.0], [474.850098, 75.0], [602.803772, 79.0], [660.63147, 233.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribose (delta mass: 394.2725 Da; putative annotation: N/A; putative formula: C24H42S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180730_MV_JS_Wildermuth_Diurnal3_20180627ts_QE144_Ag683775-924_USHXG01062_NEG_MSMS-v2_shoot-EOD-Medicago-5-449-3b-S_IR02_rerun_222:scan:2691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353322", "EXTRACTSCAN": "31783", "SCANS": "31783", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6210290000-86546161c41fc2509ca7"}, "peaks": [[52.127602, 52.0], [58.724499, 58.0], [59.012402, 557.0], [59.583302, 55.0], [60.057899, 57.0], [63.371101, 47.0], [71.012497, 200.0], [75.249802, 62.0], [89.023003, 95.0], [101.023102, 182.0], [111.625801, 68.0], [113.023102, 92.0], [149.044098, 73.0], [161.132401, 94.0], [205.123505, 84.0], [249.111801, 91.0], [276.625885, 61.0], [282.133301, 74.0], [483.296814, 462.0], [501.307892, 228.0], [543.201416, 356.0], [543.317627, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 101.0494 Da; putative annotation: N/A; putative formula: C3H8N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "360.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Nov_m13:scan:202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353323", "EXTRACTSCAN": "31784", "SCANS": "31784", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01u0-7901000000-9d4daa20610efd2b823b"}, "peaks": [[59.008701, 16.0], [70.024696, 19.0], [70.1492, 62.0], [71.008499, 67.0], [72.988297, 20.0], [73.035698, 18.0], [78.954803, 999.0], [79.953003, 99.0], [80.961502, 73.0], [85.026299, 63.0], [87.005997, 23.0], [88.037697, 63.0], [88.985397, 22.0], [89.0215, 96.0], [92.926399, 17.0], [96.0075, 46.0], [96.959297, 129.0], [96.968597, 312.0], [98.955101, 23.0], [102.9562, 18.0], [106.980103, 21.0], [107.035698, 48.0], [110.984398, 320.0], [111.007599, 18.0], [113.023399, 20.0], [115.002701, 20.0], [124.006401, 312.0], [126.002197, 18.0], [127.050499, 23.0], [128.034698, 86.0], [129.018906, 23.0], [130.086502, 108.0], [133.014496, 106.0], [134.046295, 866.0], [135.030396, 39.0], [139.086899, 17.0], [150.041306, 272.0], [151.025406, 108.0], [152.904404, 18.0], [152.994598, 75.0], [164.071304, 42.0], [167.020599, 24.0], [198.904495, 17.0], [211.001007, 62.0], [214.048706, 23.0], [227.103195, 38.0], [241.011993, 73.0], [283.069, 42.0], [359.158295, 17.0], [360.071503, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dextrorphan O-.beta.-D-glucuronide (delta mass: 112.0169 Da; putative annotation: N/A; putative formula: C6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "544.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D147_NEG:scan:697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353324", "EXTRACTSCAN": "31785", "SCANS": "31785", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p6-7819050000-576e21bd58f74c7c7d43"}, "peaks": [[71.013397, 73.0], [75.008301, 74.0], [78.918297, 82.0], [83.013298, 11.0], [85.028999, 465.0], [87.008202, 73.0], [89.023903, 27.0], [94.980301, 36.0], [95.013298, 237.0], [96.959503, 22.0], [99.008202, 173.0], [103.002998, 62.0], [111.008202, 17.0], [113.023804, 999.0], [115.003197, 53.0], [117.0187, 83.0], [129.018707, 53.0], [157.013504, 30.0], [175.024002, 185.0], [215.008896, 11.0], [229.995804, 28.0], [231.003601, 71.0], [281.068298, 25.0], [282.075714, 43.0], [283.084412, 18.0], [286.118896, 13.0], [287.122406, 13.0], [289.033813, 12.0], [290.04129, 16.0], [293.104187, 15.0], [296.091888, 25.0], [310.107208, 29.0], [311.115387, 73.0], [312.122498, 30.0], [339.14621, 471.0], [340.154205, 597.0], [353.159485, 10.0], [368.185303, 352.0], [368.2117, 17.0], [464.300507, 98.0], [466.071106, 24.0], [470.256287, 17.0], [526.204407, 19.0], [544.048096, 16.0], [544.21637, 892.0], [544.257019, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of gamma-Glutamylglutamine (delta mass: 130.0418 Da; putative annotation: N/A; putative formula: C9H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG20-3_neg:scan:5206", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353325", "EXTRACTSCAN": "31786", "SCANS": "31786", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-0952000000-ce2fd0962496f6384308"}, "peaks": [[82.031403, 43.0], [91.051697, 21.0], [97.0429, 16.0], [98.023697, 14.0], [103.057404, 50.0], [109.040604, 93.0], [109.077003, 20.0], [110.024902, 40.0], [111.056503, 14.0], [112.0401, 47.0], [116.049698, 18.0], [118.065201, 16.0], [123.032402, 41.0], [124.038696, 21.0], [125.037804, 25.0], [127.050301, 218.0], [128.035706, 999.0], [141.067505, 20.0], [144.079102, 24.0], [147.044601, 124.0], [151.090103, 18.0], [152.072693, 18.0], [164.072403, 250.0], [165.054199, 22.0], [166.062103, 52.0], [167.046707, 32.0], [167.080597, 38.0], [179.084198, 26.0], [181.054901, 15.0], [184.071396, 37.0], [188.105606, 16.0], [194.091995, 219.0], [195.078003, 65.0], [201.097397, 43.0], [212.100098, 42.0], [214.085403, 229.0], [229.095703, 35.0], [231.115402, 138.0], [238.082504, 372.0], [239.065903, 330.0], [251.088104, 39.0], [257.094696, 99.0], [275.104095, 215.0], [288.144714, 15.0], [298.157104, 62.0], [324.130707, 21.0], [342.144012, 359.0], [360.15979, 20.0], [386.135406, 445.0], [404.149597, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 238.0881 Da; putative annotation: N/A; putative formula: C2H10N10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "741.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A6_RA6_01_8355:scan:270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353326", "EXTRACTSCAN": "31787", "SCANS": "31787", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0941000000-cad61ca02a97f52e827b"}, "peaks": [[89.130302, 117.0], [131.036301, 262.0], [136.048004, 194.0], [140.978806, 97.0], [161.0439, 270.0], [176.051895, 160.0], [179.037994, 266.0], [179.057098, 999.0], [187.090302, 99.0], [194.058502, 517.0], [209.084503, 171.0], [221.065704, 792.0], [222.069702, 110.0], [245.071899, 146.0], [263.077911, 83.0], [281.095795, 130.0], [288.076202, 50.0], [323.110199, 118.0], [383.127502, 340.0], [425.550415, 64.0], [485.160706, 96.0], [655.086304, 78.0], [673.137329, 64.0], [695.2323, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 88.068 Da; putative annotation: N/A; putative formula: C8H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_25a_NEG:scan:1318", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353327", "EXTRACTSCAN": "31788", "SCANS": "31788", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9701200000-a4d28aa379130b081e94"}, "peaks": [[57.0336, 281.0], [59.012798, 494.0], [71.012802, 251.0], [71.049202, 169.0], [72.992104, 662.0], [73.028397, 463.0], [79.956497, 353.0], [80.964203, 665.0], [83.0494, 215.0], [85.028503, 255.0], [87.007797, 619.0], [87.044296, 229.0], [95.049202, 208.0], [96.959297, 375.0], [97.028702, 188.0], [99.008202, 169.0], [99.044403, 173.0], [101.023499, 214.0], [109.065201, 234.0], [111.044296, 253.0], [113.023598, 285.0], [121.065102, 233.0], [123.080803, 184.0], [125.023697, 241.0], [125.059898, 189.0], [127.039299, 215.0], [135.080704, 221.0], [137.059998, 205.0], [137.096298, 154.0], [139.039398, 175.0], [139.075806, 217.0], [141.055496, 149.0], [149.059998, 157.0], [149.096893, 188.0], [151.075806, 200.0], [153.055496, 239.0], [161.096603, 152.0], [163.076004, 165.0], [163.112198, 182.0], [175.112595, 148.0], [191.1073, 151.0], [203.108597, 175.0], [245.155502, 166.0], [307.155701, 277.0], [351.146515, 265.0], [369.065796, 148.0], [395.127289, 179.0], [413.14151, 311.0], [439.122101, 201.0], [457.124786, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 714.6278 Da; putative annotation: N/A; putative formula: C45H82N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "893.684000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8955:TQC17_MS2_DDA_x1_NEG_povtor:scan:3529", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353328", "EXTRACTSCAN": "31789", "SCANS": "31789", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9500000020-1537731e1d31bb6a5f75"}, "peaks": [[66.573303, 36.0], [71.012199, 150.0], [84.007797, 999.0], [85.595497, 36.0], [89.023003, 360.0], [92.356697, 62.0], [99.9618, 53.0], [101.023102, 276.0], [101.847603, 38.0], [105.834297, 47.0], [113.022697, 119.0], [119.033096, 188.0], [122.668503, 40.0], [146.930893, 40.0], [161.044098, 98.0], [168.649399, 41.0], [179.054794, 162.0], [261.065002, 42.0], [262.821503, 43.0], [808.666321, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol - 30.0 eV (delta mass: 204.0673 Da; putative annotation: N/A; putative formula: C6H12N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:5770", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353329", "EXTRACTSCAN": "31790", "SCANS": "31790", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02di-2921000000-4c7c1b4ec211af24987d"}, "peaks": [[59.0116, 156.0], [71.011398, 134.0], [78.955299, 134.0], [81.0317, 134.0], [85.029503, 134.0], [89.025299, 312.0], [107.029701, 134.0], [113.016998, 312.0], [119.033897, 624.0], [131.031693, 134.0], [138.978302, 134.0], [143.043594, 156.0], [145.011795, 134.0], [149.048798, 134.0], [161.038803, 468.0], [177.038696, 156.0], [179.054596, 999.0], [192.059006, 134.0], [195.044601, 134.0], [203.060593, 134.0], [203.910599, 134.0], [204.995804, 156.0], [211.005295, 134.0], [233.014999, 134.0], [280.984985, 134.0], [282.964996, 134.0], [283.95639, 134.0], [300.052307, 156.0], [302.064087, 134.0], [303.049194, 134.0], [324.976196, 134.0], [367.004913, 134.0], [409.069214, 156.0], [468.8815, 134.0], [517.956177, 134.0], [547.138916, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 66.0108 Da; putative annotation: N/A; putative formula: C4H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098399_n:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353330", "EXTRACTSCAN": "31791", "SCANS": "31791", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4940000000-ffb759bdde3369b3fa9e"}, "peaks": [[59.012402, 222.0], [69.032997, 229.0], [71.012299, 272.0], [72.9916, 288.0], [75.007301, 232.0], [78.957901, 150.0], [81.033203, 235.0], [83.012703, 163.0], [85.028099, 183.0], [87.007301, 202.0], [95.048897, 162.0], [96.958702, 439.0], [97.028099, 379.0], [97.064697, 151.0], [99.0075, 312.0], [99.0438, 207.0], [107.048798, 338.0], [109.028099, 327.0], [109.064796, 173.0], [111.007698, 165.0], [111.043999, 251.0], [113.023003, 210.0], [115.038803, 154.0], [117.0177, 176.0], [123.043999, 145.0], [125.023201, 471.0], [125.059601, 487.0], [126.903999, 220.0], [128.034103, 251.0], [139.002197, 204.0], [139.039001, 277.0], [143.034302, 177.0], [145.060501, 401.0], [151.039093, 221.0], [151.075607, 425.0], [153.018997, 234.0], [153.054703, 183.0], [167.033798, 193.0], [169.049698, 417.0], [169.085999, 171.0], [181.050201, 175.0], [189.076202, 445.0], [195.065506, 191.0], [209.0457, 495.0], [213.041107, 310.0], [213.076294, 218.0], [256.851715, 533.0], [257.030304, 838.0], [257.06781, 999.0], [257.105011, 238.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 190.0807 Da; putative annotation: N/A; putative formula: C4H10N6O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "410.163000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:1958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353331", "EXTRACTSCAN": "31792", "SCANS": "31792", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0rr0-9403000000-226c0402cf00c02a7608"}, "peaks": [[55.017601, 103.0], [56.9538, 74.0], [59.012501, 999.0], [60.0159, 225.0], [61.016701, 176.0], [64.297203, 65.0], [69.1138, 566.0], [71.012497, 717.0], [72.0159, 193.0], [72.991699, 80.0], [73.0168, 112.0], [73.028198, 86.0], [74.020401, 71.0], [85.028198, 176.0], [85.262604, 58.0], [89.023201, 203.0], [90.026703, 63.0], [91.027603, 96.0], [92.301003, 54.0], [96.778099, 200.0], [99.006897, 64.0], [101.023102, 315.0], [102.026299, 107.0], [103.027199, 75.0], [107.805099, 62.0], [109.064301, 134.0], [110.067703, 119.0], [113.022903, 142.0], [114.026398, 127.0], [119.033699, 77.0], [121.064301, 136.0], [122.067596, 107.0], [137.610199, 62.0], [151.074905, 184.0], [152.078094, 236.0], [153.080399, 77.0], [184.104904, 68.0], [207.089706, 60.0], [244.895203, 73.0], [314.132812, 140.0], [316.135986, 330.0], [360.125, 326.0], [380.152191, 424.0], [392.154297, 381.0], [410.163788, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dihydroxyindole-2-carboxylic acid (delta mass: 74.0552 Da; putative annotation: N/A; putative formula: C7H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:166_p12_360min_VM_UR_Claudia_r1_DDA_NEG:scan:872", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353332", "EXTRACTSCAN": "31793", "SCANS": "31793", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8900000000-097521ba0c0ee6b14348"}, "peaks": [[69.118698, 37.0], [69.123001, 63.0], [69.131699, 30.0], [69.135597, 42.0], [69.138901, 83.0], [69.144402, 65.0], [69.148399, 63.0], [69.150902, 69.0], [69.154701, 67.0], [69.1688, 48.0], [69.176804, 53.0], [69.180702, 63.0], [69.188301, 38.0], [69.190498, 31.0], [69.194, 31.0], [69.2071, 59.0], [69.217903, 47.0], [69.223396, 59.0], [69.240303, 44.0], [85.371498, 83.0], [85.384804, 33.0], [88.800301, 36.0], [92.023399, 36.0], [92.042603, 48.0], [92.050301, 75.0], [92.061203, 63.0], [92.088799, 33.0], [92.099899, 46.0], [92.1222, 39.0], [92.147499, 47.0], [92.198097, 37.0], [120.263, 42.0], [128.554596, 50.0], [128.616501, 35.0], [128.639404, 37.0], [128.664795, 37.0], [143.122498, 46.0], [148.043594, 999.0], [191.886597, 43.0], [192.031693, 51.0], [192.108093, 59.0], [192.166199, 31.0], [192.193802, 34.0], [192.219406, 53.0], [192.298004, 45.0], [199.8004, 34.0], [200.675903, 64.0], [218.080994, 30.0], [239.692795, 44.0], [262.964508, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 346.2148 Da; putative annotation: N/A; putative formula: C14H30N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.276000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:43_5_cattle_M_SAMPLE_WT_R5A_7_D7_Neg:scan:3480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353333", "EXTRACTSCAN": "31794", "SCANS": "31794", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9602080000-f25bd005fbbcba0a6c5f"}, "peaks": [[71.012398, 84.0], [75.007301, 711.0], [85.028, 177.0], [87.007401, 208.0], [87.0438, 169.0], [105.016098, 59.0], [111.0075, 187.0], [123.838898, 55.0], [128.034195, 62.0], [129.018204, 259.0], [175.060196, 159.0], [176.240005, 54.0], [182.100998, 66.0], [183.113693, 53.0], [243.604202, 60.0], [266.72821, 56.0], [315.197906, 100.0], [327.198914, 69.0], [345.207611, 132.0], [390.778992, 61.0], [439.363586, 66.0], [553.266907, 297.0], [571.276672, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 352.2605 Da; putative annotation: N/A; putative formula: C21H36O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.296000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:12720", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353334", "EXTRACTSCAN": "31795", "SCANS": "31795", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9440010000-14f33f06ff29e07aebe6"}, "peaks": [[53.160599, 86.0], [58.798, 94.0], [59.013, 450.0], [61.239498, 101.0], [61.987499, 164.0], [62.3344, 114.0], [70.239502, 99.0], [71.013, 233.0], [72.092201, 97.0], [72.190903, 103.0], [72.661499, 105.0], [72.992302, 111.0], [75.008003, 495.0], [78.434303, 110.0], [79.0756, 106.0], [79.272598, 109.0], [80.495796, 93.0], [82.5476, 122.0], [85.029099, 514.0], [86.972298, 119.0], [87.008301, 196.0], [89.023903, 147.0], [91.010101, 98.0], [91.914398, 274.0], [95.013496, 182.0], [99.008499, 320.0], [113.0243, 947.0], [122.239601, 106.0], [128.685593, 97.0], [141.8228, 107.0], [154.474899, 133.0], [169.014008, 166.0], [171.102905, 444.0], [171.384201, 98.0], [175.024704, 162.0], [193.916901, 159.0], [199.716797, 115.0], [216.726196, 128.0], [249.061203, 644.0], [277.217804, 397.0], [295.228088, 999.0], [296.23111, 286.0], [354.712891, 118.0], [513.039917, 128.0], [545.295776, 504.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 264.1005 Da; putative annotation: N/A; putative formula: C15H20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1801", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353335", "EXTRACTSCAN": "31796", "SCANS": "31796", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9830100000-88b9f46f0ef73940c7d5"}, "peaks": [[56.649799, 130.0], [57.033699, 170.0], [59.012901, 449.0], [71.012802, 300.0], [72.992203, 531.0], [73.028503, 565.0], [75.007698, 384.0], [80.963997, 227.0], [81.033203, 178.0], [83.0131, 180.0], [83.049004, 177.0], [85.028503, 347.0], [87.007698, 387.0], [95.048798, 261.0], [97.028603, 297.0], [99.0075, 171.0], [101.023399, 300.0], [103.5532, 143.0], [107.048897, 217.0], [108.718201, 155.0], [109.028702, 177.0], [111.044502, 252.0], [113.0233, 285.0], [121.065102, 186.0], [123.044296, 340.0], [125.059998, 215.0], [127.039001, 201.0], [137.060806, 261.0], [139.039703, 166.0], [141.054901, 193.0], [147.0811, 169.0], [149.059402, 149.0], [153.054901, 228.0], [155.034103, 206.0], [161.059906, 174.0], [171.081406, 162.0], [189.091599, 203.0], [203.106598, 152.0], [215.1082, 197.0], [219.071396, 999.0], [224.201294, 141.0], [259.134003, 164.0], [263.094391, 166.0], [275.123596, 173.0], [303.1362, 219.0], [405.298615, 148.0], [437.133301, 161.0], [455.152008, 533.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXY-PHENYLALANINE\"\" (delta mass: 457.0674 Da; putative annotation: N/A; putative formula: C18H19NO11S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "653.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:4076", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353336", "EXTRACTSCAN": "31797", "SCANS": "31797", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0923100000-1aa6f371d5aa0a4f5daf"}, "peaks": [[59.012402, 16.0], [71.012398, 14.0], [72.9916, 36.0], [88.986603, 23.0], [89.023003, 18.0], [91.8013, 28.0], [96.958603, 29.0], [101.022903, 20.0], [107.048698, 17.0], [109.028397, 64.0], [113.023003, 15.0], [123.043602, 24.0], [133.028397, 21.0], [134.035995, 36.0], [135.033096, 18.0], [135.0439, 999.0], [136.047302, 28.0], [137.023407, 21.0], [151.038895, 14.0], [160.015503, 20.0], [161.023193, 172.0], [175.039001, 36.0], [179.019302, 14.0], [179.033997, 174.0], [179.070206, 105.0], [193.049698, 28.0], [195.047897, 39.0], [196.055298, 51.0], [197.044495, 28.0], [212.050507, 144.0], [213.058304, 180.0], [221.044998, 19.0], [267.066986, 29.0], [281.0672, 16.0], [285.040314, 45.0], [293.082611, 67.0], [295.059296, 15.0], [300.02771, 16.0], [311.055786, 169.0], [315.051086, 28.0], [319.060913, 31.0], [337.071106, 408.0], [338.075012, 20.0], [363.051086, 42.0], [387.087585, 23.0], [413.065613, 19.0], [431.076904, 161.0], [473.087189, 151.0], [474.088013, 22.0], [549.754272, 15.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 69.0216 Da; putative annotation: N/A; putative formula: C3H3NO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:44_0_M_Control_D8_Neg:scan:2628", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353337", "EXTRACTSCAN": "31798", "SCANS": "31798", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-4900000000-cb112b2015c797124b1c"}, "peaks": [[71.0121, 320.0], [72.007401, 141.0], [72.043999, 50.0], [73.027802, 138.0], [75.007202, 83.0], [79.955704, 326.0], [82.028297, 73.0], [84.0438, 155.0], [85.027901, 75.0], [85.0644, 111.0], [86.023102, 144.0], [88.038902, 98.0], [94.028397, 113.0], [96.044098, 127.0], [97.028198, 84.0], [98.0233, 80.0], [98.0597, 89.0], [100.039101, 135.0], [108.0439, 50.0], [109.014999, 126.0], [110.023102, 87.0], [110.0597, 107.0], [111.031097, 428.0], [112.038696, 145.0], [113.023003, 65.0], [113.059303, 999.0], [115.002098, 194.0], [116.070099, 137.0], [118.039299, 49.0], [122.023697, 59.0], [124.039101, 345.0], [126.054604, 447.0], [128.033798, 84.0], [132.028793, 250.0], [132.055496, 52.0], [142.049805, 92.0], [143.033707, 67.0], [154.013504, 99.0], [154.049805, 322.0], [158.081299, 56.0], [160.0504, 49.0], [165.998901, 80.0], [168.028595, 151.0], [176.045502, 50.0], [186.076706, 89.0], [198.0401, 105.0], [229.962204, 72.0], [230.047607, 153.0], [230.067703, 186.0], [230.102905, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-[(6-Methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-furaldehyde (delta mass: 43.0203 Da; putative annotation: N/A; putative formula: HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:19_Lab_33_M_Neg_MS2_3_28_07_2021:scan:2037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353338", "EXTRACTSCAN": "31799", "SCANS": "31799", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0129000000-cf517ae6c75c3ae3c4fa"}, "peaks": [[136.992798, 55.0], [137.990707, 55.0], [163.004105, 55.0], [166.995193, 27.0], [167.004501, 27.0], [168.009506, 27.0], [169.089203, 27.0], [172.046402, 27.0], [172.051697, 27.0], [172.916107, 27.0], [173.058395, 27.0], [174.067902, 27.0], [179.000198, 27.0], [184.051102, 27.0], [185.980392, 27.0], [199.039307, 27.0], [200.052597, 55.0], [201.017899, 55.0], [201.048203, 55.0], [202.021698, 55.0], [202.023193, 55.0], [202.027496, 55.0], [214.026901, 55.0], [216.039505, 82.0], [217.045593, 55.0], [229.045593, 55.0], [229.048706, 55.0], [272.025208, 55.0], [273.040985, 55.0], [299.024414, 55.0], [300.022186, 110.0], [300.023987, 110.0], [300.031097, 110.0], [300.034607, 55.0], [301.012787, 55.0], [301.018097, 82.0], [301.030487, 999.0], [301.035797, 612.0], [301.042908, 222.0], [301.046387, 55.0], [301.048187, 55.0], [301.049988, 55.0], [301.053589, 82.0], [301.057098, 55.0], [301.058899, 55.0], [316.051392, 82.0], [316.055115, 192.0], [316.058685, 110.0], [316.067688, 55.0], [316.153015, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 465.4569 Da; putative annotation: N/A; putative formula: C29H60N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "658.492000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:6100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353339", "EXTRACTSCAN": "31800", "SCANS": "31800", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9510000000-de99a8c51fdddde88d42"}, "peaks": [[57.7817, 51.0], [59.012798, 338.0], [62.533199, 53.0], [67.82, 55.0], [71.012802, 693.0], [72.992104, 86.0], [75.007698, 138.0], [77.158302, 46.0], [77.889702, 49.0], [78.578903, 51.0], [80.680702, 55.0], [82.5084, 52.0], [82.623199, 51.0], [85.028503, 645.0], [87.007599, 161.0], [87.699203, 55.0], [89.0233, 115.0], [98.661301, 50.0], [99.007698, 101.0], [103.071198, 73.0], [112.984703, 356.0], [113.023499, 999.0], [114.026703, 63.0], [175.023804, 60.0], [184.671799, 47.0], [197.334106, 69.0], [209.447906, 234.0], [224.202606, 52.0], [247.286697, 51.0], [303.502289, 107.0], [308.898193, 53.0], [319.96109, 57.0], [467.459412, 58.0], [541.331421, 62.0], [603.643311, 59.0], [658.491394, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 481.1331 Da; putative annotation: N/A; putative formula: C20H23N3O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:4848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353340", "EXTRACTSCAN": "31801", "SCANS": "31801", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-9500001000-9cc802bc35467924ad3e"}, "peaks": [[50.3839, 91.0], [56.150002, 85.0], [56.151699, 103.0], [59.012798, 261.0], [59.916199, 102.0], [60.628201, 114.0], [63.167702, 110.0], [68.734299, 98.0], [71.012802, 956.0], [71.449699, 127.0], [72.992104, 154.0], [75.007797, 121.0], [85.028503, 470.0], [87.007599, 225.0], [89.023399, 112.0], [91.937897, 136.0], [97.266701, 94.0], [106.707001, 99.0], [108.264603, 91.0], [113.023399, 999.0], [115.605499, 91.0], [116.358002, 116.0], [118.762703, 123.0], [151.981201, 94.0], [175.024307, 116.0], [193.035294, 137.0], [195.340103, 90.0], [235.330704, 101.0], [267.017395, 95.0], [287.36441, 91.0], [303.4935, 131.0], [303.512909, 111.0], [464.270599, 98.0], [505.595306, 115.0], [674.487305, 490.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 180.0642 Da; putative annotation: N/A; putative formula: C7H8N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_B_Sept_m4:scan:113", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353341", "EXTRACTSCAN": "31802", "SCANS": "31802", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g1-7900000000-a4ab2b77223674c6abb7"}, "peaks": [[59.008701, 215.0], [61.983002, 61.0], [63.957001, 34.0], [69.945198, 53.0], [71.0084, 184.0], [72.988098, 42.0], [78.954803, 737.0], [79.953102, 137.0], [80.961601, 60.0], [85.026299, 37.0], [87.005997, 47.0], [88.037598, 52.0], [89.021599, 355.0], [92.926399, 36.0], [96.959602, 59.0], [96.968697, 527.0], [101.023499, 107.0], [108.011398, 36.0], [110.984497, 115.0], [113.023598, 40.0], [115.002602, 44.0], [118.0504, 76.0], [119.033997, 54.0], [122.024002, 39.0], [124.0065, 999.0], [126.002403, 47.0], [128.034607, 96.0], [129.003601, 52.0], [130.0867, 72.0], [132.029602, 34.0], [134.046295, 36.0], [135.030502, 325.0], [146.044998, 111.0], [148.042892, 145.0], [149.044998, 86.0], [151.025406, 137.0], [154.914993, 52.0], [154.927399, 36.0], [167.020294, 182.0], [168.027603, 40.0], [173.008301, 57.0], [178.017395, 90.0], [180.066696, 55.0], [181.9655, 46.0], [192.989304, 49.0], [198.919601, 56.0], [216.927902, 39.0], [232.902206, 51.0], [273.038513, 95.0], [278.871307, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-Kestose (delta mass: 123.0082 Da; putative annotation: N/A; putative formula: C2H6NO3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "626.170000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_51_T10_NEG:scan:4088", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353342", "EXTRACTSCAN": "31803", "SCANS": "31803", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1900000000-1f5df28e4e0dbdefec96"}, "peaks": [[71.012802, 87.0], [71.013397, 128.0], [71.013901, 114.0], [71.014503, 69.0], [75.008698, 65.0], [85.028397, 91.0], [85.029198, 143.0], [85.0299, 144.0], [85.030602, 93.0], [94.029099, 66.0], [94.0299, 87.0], [94.0308, 68.0], [99.007896, 63.0], [99.008797, 78.0], [113.0215, 110.0], [113.022697, 240.0], [113.023804, 380.0], [113.025002, 394.0], [113.0261, 258.0], [113.027199, 129.0], [122.022003, 116.0], [122.0233, 215.0], [122.024597, 302.0], [122.025803, 257.0], [122.0271, 156.0], [122.028397, 62.0], [139.008194, 84.0], [139.009705, 117.0], [139.011307, 98.0], [140.016205, 106.0], [140.0177, 138.0], [140.019302, 107.0], [140.020905, 62.0], [165.039307, 164.0], [165.041306, 281.0], [165.043396, 356.0], [165.045395, 269.0], [165.047394, 155.0], [175.024307, 79.0], [175.026505, 79.0], [180.064407, 97.0], [180.066696, 121.0], [180.069, 92.0], [182.021393, 150.0], [182.023697, 457.0], [182.026001, 782.0], [182.028397, 999.0], [182.030701, 765.0], [182.033005, 446.0], [182.035294, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 252.0483 Da; putative annotation: N/A; putative formula: C8H12O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093753:ATTRITUBE_WE:scan:780", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353343", "EXTRACTSCAN": "31804", "SCANS": "31804", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400100000-79b661a7a46040ef2d8c"}, "peaks": [[53.649601, 30.0], [59.013699, 86.0], [60.993, 127.0], [61.732201, 26.0], [63.239101, 27.0], [68.659897, 30.0], [70.521202, 58.0], [70.524597, 37.0], [70.918999, 24.0], [71.013802, 88.0], [87.008698, 102.0], [87.9254, 36.0], [88.003998, 318.0], [88.987999, 909.0], [88.9935, 40.0], [89.0075, 28.0], [89.024399, 999.0], [99.925903, 53.0], [103.920303, 180.0], [103.955902, 26.0], [104.9282, 62.0], [122.893997, 180.0], [130.944702, 28.0], [148.909698, 576.0], [148.921402, 42.0], [150.906494, 69.0], [171.946701, 75.0], [172.9534, 32.0], [178.920898, 104.0], [179.056793, 65.0], [180.918106, 32.0], [198.477005, 28.0], [208.930099, 139.0], [213.059006, 29.0], [250.942398, 54.0], [335.342804, 38.0], [341.109314, 157.0], [427.018005, 42.0], [429.998199, 120.0], [431.004913, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 71.9656 Da; putative annotation: N/A; putative formula: C2OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.022000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_2_3:scan:187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353344", "EXTRACTSCAN": "31805", "SCANS": "31805", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0590000000-ebed5383f46c592af629"}, "peaks": [[143.902206, 12.0], [150.048599, 25.0], [155.037704, 64.0], [165.042404, 27.0], [168.044296, 94.0], [171.016495, 121.0], [174.013504, 54.0], [181.054306, 42.0], [182.0625, 14.0], [187.021103, 289.0], [199.007797, 73.0], [199.022095, 29.0], [214.031601, 999.0], [256.094788, 17.0], [257.104004, 17.0], [257.93869, 50.0], [258.018188, 50.0], [258.110992, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 131.9111 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "324.947000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:013_QC:scan:560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353345", "EXTRACTSCAN": "31806", "SCANS": "31806", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-6938000000-db8454d6427d625da1c1"}, "peaks": [[58.537601, 21.0], [59.013599, 134.0], [59.725899, 19.0], [63.714699, 19.0], [71.013603, 35.0], [73.029404, 47.0], [75.008698, 75.0], [79.957397, 41.0], [85.029503, 191.0], [89.0242, 48.0], [90.985802, 22.0], [95.013901, 70.0], [96.356903, 22.0], [96.868599, 18.0], [96.960197, 102.0], [99.008797, 52.0], [101.0242, 22.0], [103.003502, 37.0], [110.940903, 56.0], [112.938301, 119.0], [113.024597, 388.0], [113.901604, 19.0], [114.027702, 58.0], [116.928299, 20.0], [117.019302, 45.0], [118.065903, 32.0], [119.716301, 22.0], [129.019394, 34.0], [132.526901, 20.0], [144.081604, 101.0], [175.024994, 79.0], [186.092102, 204.0], [206.081802, 118.0], [211.482407, 36.0], [211.495605, 64.0], [216.045105, 20.0], [235.017197, 61.0], [244.146103, 105.0], [246.150406, 26.0], [287.004089, 22.0], [303.578186, 29.0], [306.279205, 25.0], [309.115509, 31.0], [309.755402, 22.0], [324.140686, 26.0], [325.110809, 62.0], [325.183197, 999.0], [325.202087, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylose (delta mass: 29.0056 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "178.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081346:Urine_Rat_K:scan:146", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353346", "EXTRACTSCAN": "31807", "SCANS": "31807", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05qa-9800000000-0c9bba46bf447ef02418"}, "peaks": [[57.033798, 12.0], [59.013199, 672.0], [63.9617, 30.0], [71.013298, 379.0], [71.049599, 70.0], [72.992599, 12.0], [73.028999, 23.0], [74.0065, 154.0], [75.008202, 48.0], [76.969597, 30.0], [79.956802, 106.0], [80.964699, 66.0], [85.029198, 131.0], [86.032799, 12.0], [87.0084, 277.0], [87.044502, 28.0], [88.011703, 14.0], [89.024002, 213.0], [92.995499, 48.0], [93.001099, 14.0], [95.013802, 31.0], [96.959801, 124.0], [97.029198, 42.0], [98.956001, 54.0], [99.008598, 904.0], [101.024101, 84.0], [105.019302, 16.0], [106.980598, 89.0], [113.0243, 64.0], [115.0401, 170.0], [116.017601, 430.0], [116.043404, 14.0], [117.020897, 29.0], [119.035202, 32.0], [128.035202, 15.0], [131.035004, 61.0], [132.045502, 16.0], [134.061096, 999.0], [135.065002, 100.0], [136.015396, 82.0], [141.018906, 22.0], [159.029907, 80.0], [161.024704, 11.0], [161.0457, 12.0], [176.987, 15.0], [177.040405, 292.0], [177.077103, 10.0], [178.0392, 30.0], [178.051407, 487.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 122.1097 Da; putative annotation: N/A; putative formula: C9H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1914", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353347", "EXTRACTSCAN": "31808", "SCANS": "31808", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9680000000-88f682dbc6d9aa8482dd"}, "peaks": [[57.0336, 327.0], [59.012798, 999.0], [71.012703, 85.0], [72.992104, 61.0], [73.028503, 303.0], [75.007599, 60.0], [78.958, 188.0], [79.9561, 54.0], [83.049004, 191.0], [85.028198, 101.0], [87.007698, 633.0], [87.044098, 64.0], [97.064796, 118.0], [99.0075, 117.0], [99.0439, 92.0], [99.080399, 149.0], [101.059601, 55.0], [109.064697, 81.0], [111.044296, 63.0], [111.0802, 97.0], [113.023499, 52.0], [113.059502, 92.0], [123.080498, 72.0], [125.095703, 81.0], [127.0755, 73.0], [129.054306, 77.0], [139.075104, 67.0], [139.112305, 143.0], [151.112, 189.0], [165.0905, 62.0], [165.127396, 161.0], [167.106598, 88.0], [167.1427, 80.0], [181.122604, 57.0], [183.101593, 65.0], [183.138397, 612.0], [191.143097, 80.0], [195.102097, 71.0], [209.117203, 64.0], [209.154297, 356.0], [211.132797, 216.0], [213.112701, 157.0], [220.295898, 112.0], [227.129593, 263.0], [227.165298, 276.0], [253.144806, 179.0], [271.064606, 192.0], [271.1185, 514.0], [271.154785, 872.0], [271.190308, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 250.1924 Da; putative annotation: N/A; putative formula: C16H26O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "399.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:12999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353348", "EXTRACTSCAN": "31809", "SCANS": "31809", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-4649000000-6a16713b33e95853bcc1"}, "peaks": [[59.022701, 524.0], [71.015701, 705.0], [88.040298, 128.0], [89.026604, 898.0], [101.025703, 183.0], [113.022903, 822.0], [119.035896, 843.0], [119.054199, 99.0], [143.036301, 217.0], [149.045807, 111.0], [151.109406, 112.0], [163.041901, 723.0], [179.031998, 182.0], [179.046997, 61.0], [202.105804, 194.0], [235.064301, 139.0], [253.069397, 723.0], [270.1604, 934.0], [271.170013, 374.0], [326.210114, 616.0], [362.234192, 260.0], [363.233093, 736.0], [363.252411, 260.0], [363.264496, 173.0], [364.226501, 87.0], [381.07251, 266.0], [399.109314, 999.0], [399.191101, 182.0], [399.209412, 272.0], [399.229004, 272.0], [399.249298, 91.0], [399.263885, 454.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 226.0815 Da; putative annotation: N/A; putative formula: C15H14S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.127000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE90:scan:4883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353349", "EXTRACTSCAN": "31810", "SCANS": "31810", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4900000000-14599ad9724bbe4fac21"}, "peaks": [[52.232201, 49.0], [52.7948, 45.0], [52.875099, 45.0], [57.034, 999.0], [60.568699, 49.0], [61.303101, 46.0], [62.535099, 43.0], [63.023602, 194.0], [65.0028, 186.0], [65.039299, 188.0], [66.069603, 53.0], [79.055099, 62.0], [87.335098, 46.0], [87.486603, 50.0], [89.039497, 139.0], [91.055099, 94.0], [95.248299, 51.0], [102.047401, 186.0], [103.055199, 212.0], [107.050201, 114.0], [115.055199, 106.0], [117.034599, 117.0], [119.050201, 242.0], [130.037292, 87.0], [130.042297, 992.0], [131.050003, 636.0], [132.021606, 583.0], [133.029404, 99.0], [137.998001, 58.0], [143.050003, 154.0], [145.029297, 302.0], [146.037399, 71.0], [147.045105, 133.0], [157.065994, 48.0], [159.044998, 77.0], [160.016495, 245.0], [175.0401, 84.0], [187.0401, 119.0], [188.327393, 52.0], [208.383301, 106.0], [208.394608, 134.0], [301.584686, 91.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 364.1527 Da; putative annotation: Ibuprofen .beta.-D-glucuronide; putative formula: C19H24O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2309", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353350", "EXTRACTSCAN": "31811", "SCANS": "31811", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-7910000000-08ecb1bd16c03ecd1a2f"}, "peaks": [[57.033699, 298.0], [59.012901, 486.0], [69.033699, 171.0], [71.012802, 303.0], [72.992104, 606.0], [73.028397, 999.0], [75.008003, 329.0], [81.0336, 169.0], [83.012901, 238.0], [85.028503, 259.0], [87.007896, 447.0], [95.049202, 301.0], [97.028603, 513.0], [99.008003, 508.0], [99.044296, 211.0], [101.023903, 354.0], [107.049698, 179.0], [109.028198, 303.0], [111.008003, 311.0], [111.044098, 249.0], [113.023499, 300.0], [113.059998, 182.0], [115.039398, 184.0], [116.927399, 235.0], [121.028603, 176.0], [121.065102, 203.0], [123.044502, 351.0], [125.023804, 287.0], [125.060303, 310.0], [127.039497, 163.0], [129.018906, 188.0], [137.060196, 271.0], [143.034805, 174.0], [147.080704, 176.0], [149.061203, 246.0], [151.039398, 163.0], [151.076202, 254.0], [153.054993, 238.0], [160.842194, 213.0], [161.060699, 189.0], [165.055695, 307.0], [175.075699, 190.0], [177.055801, 191.0], [177.091293, 164.0], [187.075806, 195.0], [189.091797, 191.0], [203.1064, 184.0], [205.086594, 224.0], [219.703995, 847.0], [525.197327, 649.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 237.0891 Da; putative annotation: N/A; putative formula: C6H15N5O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098472_n:scan:622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353351", "EXTRACTSCAN": "31812", "SCANS": "31812", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9420300000-11824e863305ca01f551"}, "peaks": [[57.132, 98.0], [59.012299, 718.0], [62.904701, 99.0], [69.051498, 116.0], [71.012199, 413.0], [74.315598, 113.0], [89.023102, 729.0], [96.968002, 508.0], [99.740501, 127.0], [101.022697, 593.0], [113.022598, 189.0], [119.033798, 226.0], [168.546799, 130.0], [189.128098, 162.0], [233.118301, 131.0], [236.073807, 138.0], [249.076996, 206.0], [279.387299, 131.0], [289.072693, 315.0], [457.172089, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2'-Fucosyllactose (delta mass: 52.0474 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353352", "EXTRACTSCAN": "31813", "SCANS": "31813", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-9820000000-d2c191023e663c8ed0a0"}, "peaks": [[51.047501, 186.0], [57.033501, 230.0], [59.012699, 565.0], [62.569, 162.0], [71.012802, 255.0], [72.991997, 558.0], [73.028603, 777.0], [75.007599, 474.0], [83.012703, 296.0], [85.028397, 509.0], [87.007698, 491.0], [87.044296, 176.0], [95.012398, 177.0], [95.0494, 255.0], [97.028397, 417.0], [99.007301, 196.0], [99.044197, 400.0], [101.023003, 308.0], [109.028999, 252.0], [109.064796, 215.0], [111.043602, 401.0], [112.984703, 210.0], [113.023399, 174.0], [113.059601, 178.0], [116.927498, 426.0], [123.044197, 221.0], [125.023003, 197.0], [125.0597, 229.0], [127.039299, 192.0], [137.060593, 217.0], [139.0392, 177.0], [147.080597, 219.0], [151.075897, 219.0], [153.054794, 188.0], [160.840805, 242.0], [162.837402, 185.0], [163.075302, 230.0], [175.075699, 211.0], [177.054794, 181.0], [177.091995, 184.0], [191.072006, 204.0], [193.087402, 183.0], [201.091904, 260.0], [202.030197, 212.0], [204.396194, 163.0], [219.669205, 999.0], [303.141998, 258.0], [429.123291, 203.0], [539.168579, 388.0], [539.239014, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 332.1627 Da; putative annotation: N/A; putative formula: C19H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2735", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353353", "EXTRACTSCAN": "31814", "SCANS": "31814", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0609-9821010000-354679f881a609dd823d"}, "peaks": [[57.033798, 206.0], [59.012901, 554.0], [71.013, 260.0], [72.991997, 629.0], [73.028503, 999.0], [75.007896, 312.0], [81.033401, 148.0], [85.028503, 282.0], [87.007797, 461.0], [87.044197, 305.0], [95.0494, 158.0], [97.028603, 499.0], [99.007797, 191.0], [99.044197, 169.0], [101.0233, 174.0], [107.049202, 209.0], [109.028702, 273.0], [111.043602, 174.0], [113.023903, 181.0], [113.059998, 221.0], [115.039101, 236.0], [115.920097, 161.0], [116.927299, 153.0], [121.028999, 176.0], [121.065598, 214.0], [123.044502, 246.0], [123.080803, 174.0], [125.059998, 208.0], [135.080704, 147.0], [139.039398, 255.0], [149.059998, 173.0], [151.039703, 153.0], [153.054794, 229.0], [163.076004, 156.0], [165.055801, 158.0], [177.054993, 149.0], [179.070404, 159.0], [189.0923, 158.0], [191.070007, 188.0], [193.087097, 158.0], [201.091293, 170.0], [218.971893, 191.0], [218.997498, 906.0], [269.118988, 210.0], [285.149902, 181.0], [303.132385, 162.0], [313.145111, 226.0], [331.15741, 159.0], [389.158813, 155.0], [509.203003, 739.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 212.1211 Da; putative annotation: N/A; putative formula: C8H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2929", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353354", "EXTRACTSCAN": "31815", "SCANS": "31815", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9710010000-207543ff4a567c2109ea"}, "peaks": [[55.017799, 138.0], [57.0336, 173.0], [59.012798, 451.0], [71.012802, 247.0], [72.991997, 363.0], [73.028397, 999.0], [75.007797, 274.0], [78.957802, 158.0], [79.956299, 381.0], [80.964104, 679.0], [85.028702, 277.0], [87.007797, 224.0], [87.044098, 177.0], [95.049301, 215.0], [97.028503, 367.0], [99.007599, 265.0], [99.044197, 245.0], [101.023499, 183.0], [107.0494, 183.0], [109.028702, 157.0], [111.007896, 173.0], [111.044098, 141.0], [113.0233, 243.0], [113.0597, 154.0], [116.927696, 196.0], [121.064201, 168.0], [123.044197, 213.0], [125.023697, 236.0], [125.0597, 137.0], [127.0392, 143.0], [135.044601, 157.0], [135.080795, 162.0], [137.059998, 285.0], [149.059906, 171.0], [151.038605, 179.0], [151.076004, 140.0], [153.055099, 227.0], [159.080795, 137.0], [165.054092, 158.0], [165.091293, 156.0], [167.070999, 135.0], [175.076202, 179.0], [177.054001, 187.0], [215.070099, 135.0], [220.231003, 717.0], [229.123505, 134.0], [231.102295, 174.0], [530.320007, 154.0], [537.2276, 135.0], [581.209473, 541.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 604.5381 Da; putative annotation: N/A; putative formula: C38H74N2O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "797.573000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:8882", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353355", "EXTRACTSCAN": "31816", "SCANS": "31816", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4490000000-6d2d22f43b03072fb01c"}, "peaks": [[56.342701, 10.0], [59.012699, 38.0], [70.313004, 19.0], [71.012703, 86.0], [72.992203, 27.0], [74.047798, 12.0], [75.007698, 212.0], [79.591698, 11.0], [80.479301, 12.0], [85.028603, 171.0], [87.007896, 48.0], [89.023598, 43.0], [90.157097, 14.0], [92.2202, 47.0], [95.0131, 52.0], [99.007797, 113.0], [103.0028, 43.0], [113.023697, 446.0], [115.002998, 27.0], [117.0186, 43.0], [129.018204, 27.0], [157.012802, 30.0], [164.683899, 14.0], [172.160507, 13.0], [175.023804, 75.0], [193.034195, 34.0], [205.071198, 32.0], [231.048203, 19.0], [249.059799, 90.0], [281.246796, 999.0], [283.26239, 513.0], [309.278687, 25.0], [510.550201, 14.0], [513.307678, 14.0], [531.315308, 59.0], [533.332092, 15.0], [797.573975, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 280.0434 Da; putative annotation: N/A; putative formula: C12H13N2O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353356", "EXTRACTSCAN": "31817", "SCANS": "31817", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200000000-0283ba1e2619ba714b9d"}, "peaks": [[51.360401, 21.0], [59.013599, 31.0], [60.312698, 18.0], [71.013496, 42.0], [75.971497, 21.0], [87.008698, 27.0], [88.9879, 333.0], [89.024399, 999.0], [91.655197, 23.0], [101.0242, 88.0], [113.024101, 38.0], [119.035004, 33.0], [143.035004, 54.0], [161.045593, 91.0], [179.055603, 147.0], [280.284698, 23.0], [306.596802, 29.0], [323.100586, 30.0], [334.763489, 23.0], [413.069092, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of [7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl] acetate (delta mass: 328.4767 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "685.647000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray048_MX746019_negLIPIDS_69-069:scan:592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353357", "EXTRACTSCAN": "31818", "SCANS": "31818", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1002009000-302d56f10f3d278b9586"}, "peaks": [[59.013699, 358.0], [59.017502, 103.0], [61.982201, 51.0], [61.987499, 164.0], [66.421402, 43.0], [195.101898, 46.0], [268.235687, 46.0], [268.241486, 49.0], [310.313293, 107.0], [338.309814, 55.0], [339.167694, 126.0], [339.1875, 58.0], [354.340698, 65.0], [362.326691, 46.0], [362.340302, 174.0], [362.351013, 161.0], [362.364288, 48.0], [380.358704, 66.0], [387.327087, 66.0], [395.095795, 49.0], [396.34259, 45.0], [571.368713, 109.0], [595.614929, 44.0], [605.557312, 68.0], [607.608826, 94.0], [619.339722, 59.0], [622.581299, 57.0], [625.50293, 100.0], [625.516174, 47.0], [625.567322, 43.0], [625.582581, 65.0], [625.62677, 999.0], [625.647827, 258.0], [625.680298, 77.0], [626.571411, 58.0], [626.58313, 75.0], [626.606384, 144.0], [626.628784, 560.0], [626.641479, 234.0], [626.651001, 74.0], [627.635315, 115.0], [627.651917, 51.0], [628.630371, 57.0], [628.639526, 99.0], [628.649414, 56.0], [654.580872, 46.0], [654.601929, 64.0], [671.554077, 62.0], [685.586426, 100.0], [685.613281, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 361.1915 Da; putative annotation: N/A; putative formula: C19H28N3O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "540.248000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0064_MX746106_negBA_21-021:scan:727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353358", "EXTRACTSCAN": "31819", "SCANS": "31819", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0001930000-141e759a4e9c5095fec9"}, "peaks": [[147.042496, 11.0], [149.582703, 11.0], [164.066299, 74.0], [186.1241, 67.0], [233.1577, 33.0], [259.142914, 18.0], [277.147491, 62.0], [290.182404, 28.0], [334.167786, 123.0], [376.175598, 49.0], [378.196198, 110.0], [378.215698, 21.0], [388.175293, 43.0], [406.191406, 470.0], [407.190613, 38.0], [418.191589, 74.0], [420.201385, 72.0], [432.200806, 21.0], [436.2164, 14.0], [442.184692, 23.0], [450.217804, 999.0], [451.223999, 88.0], [460.200714, 21.0], [462.218903, 19.0], [478.207397, 77.0], [480.222504, 89.0], [522.225525, 48.0], [522.24823, 45.0], [540.25, 672.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 170.9883 Da; putative annotation: N/A; putative formula: C8HN3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "330.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T1101M_20210402_9wk_FBG:scan:4514", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353359", "EXTRACTSCAN": "31820", "SCANS": "31820", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gx0-0159000000-f1f6b2fcccbb2801ed37"}, "peaks": [[99.970398, 10.0], [159.991806, 12.0], [185.971207, 135.0], [186.974503, 82.0], [187.986801, 74.0], [188.023193, 19.0], [188.990097, 43.0], [189.026505, 14.0], [190.038895, 11.0], [202.002502, 27.0], [203.005798, 24.0], [214.002502, 256.0], [214.539307, 35.0], [215.005798, 371.0], [216.018402, 16.0], [217.0215, 20.0], [229.0215, 11.0], [230.016907, 10.0], [231.029205, 22.0], [232.032593, 21.0], [237.0186, 19.0], [238.021896, 59.0], [240.037796, 24.0], [242.053299, 18.0], [243.029495, 13.0], [244.0327, 26.0], [255.029495, 22.0], [255.996399, 16.0], [256.032715, 80.0], [257.0448, 21.0], [258.048401, 100.0], [260.063995, 24.0], [267.029205, 13.0], [268.032806, 72.0], [270.012207, 14.0], [272.027893, 22.0], [283.024414, 35.0], [284.027802, 267.0], [285.039703, 13.0], [286.043488, 77.0], [301.03479, 112.0], [302.0383, 810.0], [311.019104, 21.0], [312.022705, 734.0], [329.029694, 38.0], [330.033203, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 644.5356 Da; putative annotation: N/A; putative formula: C45H72S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "823.592000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6788", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353360", "EXTRACTSCAN": "31821", "SCANS": "31821", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6900000000-60218ab6fee829125fd2"}, "peaks": [[83.012802, 42.0], [85.028397, 100.0], [87.007896, 64.0], [89.016998, 23.0], [89.023499, 999.0], [89.028801, 13.0], [89.029999, 19.0], [90.026802, 52.0], [95.012497, 59.0], [96.016701, 11.0], [101.023399, 809.0], [101.029602, 13.0], [101.031097, 31.0], [102.026802, 78.0], [103.974701, 12.0], [113.023499, 427.0], [114.026497, 49.0], [114.474998, 12.0], [119.033997, 191.0], [120.037399, 25.0], [125.023201, 16.0], [131.034103, 41.0], [131.836502, 12.0], [143.0336, 65.0], [149.044098, 17.0], [161.044403, 54.0], [175.047607, 16.0], [179.054901, 27.0], [237.222198, 33.0], [263.236908, 28.0], [305.038391, 38.0], [362.351288, 20.0], [375.850586, 13.0], [378.371887, 18.0], [379.361694, 38.0], [380.3591, 38.0], [404.389709, 42.0], [405.393585, 63.0], [421.389496, 16.0], [459.577393, 14.0], [635.567383, 15.0], [661.63092, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 52.0311 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_E3:scan:141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353361", "EXTRACTSCAN": "31822", "SCANS": "31822", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9740000000-9298b6d075d7b49cf76d"}, "peaks": [[51.0154, 75.0], [53.2696, 79.0], [57.033798, 231.0], [59.013199, 833.0], [71.013397, 129.0], [75.008499, 90.0], [83.049896, 177.0], [85.029198, 130.0], [87.0084, 128.0], [88.383003, 90.0], [92.296303, 91.0], [97.029198, 188.0], [97.065697, 200.0], [99.044899, 129.0], [103.255203, 86.0], [111.045898, 150.0], [115.040298, 228.0], [123.082001, 143.0], [125.060699, 226.0], [128.626694, 94.0], [129.055893, 248.0], [141.092102, 375.0], [159.266907, 81.0], [167.107803, 169.0], [185.082001, 192.0], [185.119003, 251.0], [213.995895, 111.0], [229.071304, 182.0], [229.108307, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 482.4544 Da; putative annotation: N/A; putative formula: C31H64O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "675.490000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_A5M_NEG_MS2_rep2:scan:5503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353362", "EXTRACTSCAN": "31823", "SCANS": "31823", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9500306000-b800b08ade2bc748abbc"}, "peaks": [[59.013699, 131.0], [61.988201, 75.0], [71.013901, 309.0], [72.017197, 18.0], [72.993103, 48.0], [74.376801, 17.0], [75.008797, 73.0], [75.0578, 59.0], [85.029701, 276.0], [86.032997, 35.0], [87.008797, 114.0], [89.024498, 66.0], [92.995903, 17.0], [94.994904, 30.0], [95.013901, 16.0], [99.008904, 56.0], [101.0243, 14.0], [112.985802, 138.0], [113.024597, 466.0], [113.0327, 15.0], [114.028198, 80.0], [129.975906, 47.0], [169.160202, 26.0], [175.025208, 15.0], [192.990799, 16.0], [193.035797, 16.0], [202.994095, 16.0], [204.990402, 16.0], [248.960403, 29.0], [266.983704, 24.0], [302.986694, 17.0], [326.987701, 18.0], [382.995697, 37.0], [400.990814, 37.0], [402.998688, 18.0], [410.987091, 43.0], [411.030792, 17.0], [422.999115, 17.0], [430.995605, 43.0], [450.991608, 68.0], [471.002808, 46.0], [481.447296, 17.0], [488.987213, 17.0], [491.002197, 47.0], [498.451599, 16.0], [499.456512, 71.0], [511.007996, 17.0], [554.988281, 15.0], [657.481506, 36.0], [675.489685, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 218.1308 Da; putative annotation: N/A; putative formula: C14H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N02_D2_1_NEG:scan:1524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353363", "EXTRACTSCAN": "31824", "SCANS": "31824", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9625000000-f8c7734d5e88085839a0"}, "peaks": [[57.0336, 296.0], [59.012901, 559.0], [71.012802, 143.0], [71.049301, 143.0], [72.991997, 366.0], [73.028397, 190.0], [75.007599, 241.0], [78.9179, 244.0], [79.956398, 128.0], [80.915604, 126.0], [80.964104, 306.0], [85.028397, 456.0], [87.007797, 383.0], [87.044403, 217.0], [96.959, 447.0], [97.028503, 171.0], [97.0644, 136.0], [101.0233, 144.0], [109.028397, 124.0], [111.044098, 331.0], [113.023697, 224.0], [113.059898, 125.0], [115.039001, 172.0], [123.044403, 214.0], [125.059998, 266.0], [135.080597, 175.0], [137.023102, 148.0], [137.059494, 186.0], [147.080994, 136.0], [149.059998, 255.0], [153.055801, 123.0], [163.075607, 133.0], [165.091995, 173.0], [177.091705, 181.0], [179.070801, 164.0], [191.107605, 136.0], [203.105804, 138.0], [217.123093, 143.0], [220.016693, 263.0], [220.042801, 221.0], [275.12851, 139.0], [289.144196, 239.0], [307.152893, 124.0], [333.132111, 150.0], [333.170898, 197.0], [351.143188, 208.0], [351.185089, 145.0], [395.087494, 213.0], [395.125214, 999.0], [395.173004, 807.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of XYLOSE (delta mass: 246.1625 Da; putative annotation: N/A; putative formula: C16H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N6_neg_2:scan:2472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353364", "EXTRACTSCAN": "31825", "SCANS": "31825", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9325000000-620631e7351b0ded2ff7"}, "peaks": [[57.033501, 250.0], [59.012798, 640.0], [63.9613, 210.0], [72.992104, 307.0], [73.028397, 266.0], [78.917801, 137.0], [79.956398, 613.0], [80.915604, 147.0], [80.964203, 586.0], [83.049202, 230.0], [85.028297, 277.0], [85.064796, 201.0], [87.007896, 310.0], [87.044098, 264.0], [95.049202, 163.0], [96.959099, 363.0], [97.064499, 189.0], [99.0438, 216.0], [111.043999, 210.0], [111.080399, 139.0], [113.059601, 148.0], [115.039001, 208.0], [123.080299, 175.0], [125.0597, 198.0], [125.096001, 137.0], [127.039497, 132.0], [135.080399, 141.0], [137.059906, 126.0], [139.075195, 141.0], [153.091507, 145.0], [165.091599, 129.0], [179.107407, 183.0], [195.102402, 140.0], [207.138794, 136.0], [219.138596, 145.0], [219.679001, 273.0], [237.112701, 663.0], [245.154602, 158.0], [271.169891, 140.0], [289.180389, 225.0], [305.175812, 153.0], [307.191711, 215.0], [333.169495, 209.0], [333.208405, 172.0], [349.203003, 187.0], [351.181885, 390.0], [377.19809, 141.0], [395.067902, 632.0], [395.16449, 999.0], [395.216187, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,4-Difluoro-N-[2-(1H-indol-3-yl)ethyl]benzamide (delta mass: 323.1324 Da; putative annotation: N/A; putative formula: C13H26NO4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "622.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353365", "EXTRACTSCAN": "31826", "SCANS": "31826", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0190000000-443638c11ba772b0f034"}, "peaks": [[99.046997, 30.0], [113.023598, 32.0], [116.073898, 49.0], [119.037201, 116.0], [179.055893, 81.0], [180.060196, 41.0], [188.097, 42.0], [279.109009, 999.0], [280.090607, 51.0], [280.11441, 889.0], [281.099213, 102.0], [341.104309, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 58.8417 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.771000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001357:mtab_alm_UW_072718_117:scan:4810", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353366", "EXTRACTSCAN": "31827", "SCANS": "31827", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053u-1970000000-ed2f82ee6751e256e04b"}, "peaks": [[58.743698, 114.0], [68.993896, 98.0], [77.165901, 93.0], [77.887901, 79.0], [112.985298, 398.0], [116.927902, 97.0], [132.895401, 151.0], [134.878494, 244.0], [134.910294, 256.0], [136.886902, 144.0], [136.896301, 109.0], [137.411102, 80.0], [146.872696, 111.0], [159.631302, 77.0], [177.8582, 123.0], [183.830399, 909.0], [204.672806, 77.0], [206.813293, 522.0], [206.838104, 262.0], [218.919296, 85.0], [228.883698, 84.0], [241.771393, 158.0], [241.801697, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 284.0907 Da; putative annotation: N/A; putative formula: C14H20O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16500_NEG:scan:2713", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353367", "EXTRACTSCAN": "31828", "SCANS": "31828", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tl-6931500000-30a4a29e4fd2c1174a75"}, "peaks": [[76.138397, 61.0], [77.303902, 68.0], [85.028999, 94.0], [87.377701, 75.0], [89.024002, 347.0], [93.034401, 558.0], [101.0242, 382.0], [113.024696, 621.0], [116.615997, 64.0], [119.035103, 98.0], [125.025101, 99.0], [127.979897, 64.0], [143.034805, 135.0], [161.046097, 130.0], [177.735001, 76.0], [179.055496, 113.0], [235.083603, 276.0], [247.082993, 325.0], [283.448608, 79.0], [284.329895, 69.0], [323.098694, 300.0], [417.140106, 999.0], [426.748199, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GALACTOSAMINE (delta mass: 331.1308 Da; putative annotation: N/A; putative formula: C14H18N7OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090692:14494_66068_neg:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353368", "EXTRACTSCAN": "31829", "SCANS": "31829", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9410210000-51d1a73ad18628ff24f8"}, "peaks": [[59.013199, 999.0], [63.652199, 118.0], [63.655998, 103.0], [71.013496, 657.0], [73.029198, 192.0], [74.780899, 98.0], [75.483398, 96.0], [79.024101, 109.0], [89.024399, 426.0], [90.960197, 95.0], [91.919998, 242.0], [101.024597, 159.0], [106.748901, 97.0], [123.009201, 182.0], [138.032806, 421.0], [153.055801, 262.0], [187.040695, 206.0], [188.153305, 135.0], [202.064301, 163.0], [203.902893, 104.0], [217.633896, 122.0], [225.1138, 225.0], [338.347595, 109.0], [345.647186, 134.0], [419.174408, 468.0], [430.001801, 122.0], [472.2117, 127.0], [551.218018, 357.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 168.0945 Da; putative annotation: N/A; putative formula: C13H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:1592", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353369", "EXTRACTSCAN": "31830", "SCANS": "31830", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vi-9730010000-3725fe9e429ed1e534a3"}, "peaks": [[57.033699, 206.0], [59.012901, 683.0], [71.013, 381.0], [72.992104, 727.0], [73.028603, 430.0], [74.182899, 196.0], [75.007698, 440.0], [81.0336, 178.0], [83.013, 198.0], [83.0495, 195.0], [85.028503, 401.0], [87.007797, 583.0], [87.044197, 203.0], [89.023399, 257.0], [95.049004, 219.0], [97.028503, 426.0], [99.007698, 217.0], [99.044197, 279.0], [101.023598, 437.0], [107.048401, 174.0], [111.0075, 171.0], [111.044296, 274.0], [113.023499, 517.0], [115.038803, 177.0], [115.919701, 185.0], [116.927597, 305.0], [121.064903, 263.0], [123.044403, 378.0], [125.023598, 232.0], [127.039299, 318.0], [130.887802, 172.0], [135.080597, 168.0], [139.038803, 230.0], [139.074905, 181.0], [141.054993, 173.0], [149.060394, 159.0], [151.076508, 189.0], [165.054306, 182.0], [173.061798, 188.0], [177.090897, 240.0], [185.094803, 196.0], [217.086594, 233.0], [219.013199, 445.0], [219.038895, 928.0], [229.087402, 167.0], [240.018005, 158.0], [241.122803, 261.0], [303.162109, 266.0], [493.162506, 184.0], [525.198975, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 288.1586 Da; putative annotation: N/A; putative formula: C15H20N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "629.268000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087861:DOM_Interlab-LCMS_Lab7_A45M_NEG_MS2_rep3:scan:1663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353370", "EXTRACTSCAN": "31831", "SCANS": "31831", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0v0r-9630031000-55cc63b2c37a4e6ac2c1"}, "peaks": [[55.017399, 83.0], [59.012402, 171.0], [61.249901, 60.0], [69.033203, 58.0], [70.670998, 67.0], [71.012299, 167.0], [72.991699, 115.0], [73.028, 240.0], [75.007301, 64.0], [78.957497, 61.0], [79.955902, 163.0], [80.963799, 322.0], [81.033096, 77.0], [83.012299, 225.0], [83.048698, 55.0], [85.028, 194.0], [87.007301, 222.0], [89.022903, 63.0], [95.012497, 59.0], [95.048798, 55.0], [96.958603, 170.0], [97.028099, 166.0], [99.007202, 125.0], [101.023003, 194.0], [109.028099, 85.0], [111.007599, 76.0], [111.0438, 63.0], [113.023003, 392.0], [123.0439, 87.0], [125.023598, 221.0], [126.903801, 73.0], [135.044205, 74.0], [137.059906, 82.0], [139.039307, 83.0], [141.054703, 57.0], [143.034393, 126.0], [149.060303, 55.0], [151.075607, 61.0], [153.055099, 71.0], [161.0448, 68.0], [171.101898, 88.0], [175.0755, 54.0], [235.080902, 127.0], [237.113205, 56.0], [269.139587, 926.0], [287.151794, 136.0], [357.155487, 83.0], [551.235779, 999.0], [585.217773, 73.0], [629.194824, 519.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 64.0316 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301368_JF_TREC_SW_SPE_DOM_RSC_LSI_01_PPL_2_Neg:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353371", "EXTRACTSCAN": "31832", "SCANS": "31832", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4940000000-567a901191656b7cc3b1"}, "peaks": [[57.033501, 190.0], [58.0289, 119.0], [59.012798, 325.0], [71.012802, 127.0], [72.991997, 169.0], [73.028503, 162.0], [81.0336, 85.0], [83.049202, 102.0], [85.028503, 126.0], [87.007896, 122.0], [93.033699, 100.0], [95.049103, 181.0], [97.028297, 105.0], [97.065102, 115.0], [99.007599, 109.0], [99.044197, 99.0], [107.049301, 172.0], [109.028503, 150.0], [109.065399, 203.0], [110.060303, 72.0], [111.044098, 174.0], [112.039803, 81.0], [113.023399, 85.0], [121.065102, 118.0], [123.044403, 139.0], [123.080597, 112.0], [124.039497, 97.0], [125.023499, 105.0], [125.059998, 250.0], [125.096298, 97.0], [126.055298, 85.0], [128.034393, 103.0], [133.065399, 203.0], [137.060196, 104.0], [139.039093, 100.0], [139.075897, 78.0], [141.066101, 72.0], [149.059998, 79.0], [151.039093, 105.0], [151.0755, 566.0], [153.055298, 130.0], [169.085495, 170.0], [177.054794, 126.0], [177.091507, 84.0], [195.063995, 213.0], [213.074295, 256.0], [221.313995, 144.0], [239.056702, 159.0], [257.066711, 999.0], [257.104004, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 122.0102 Da; putative annotation: N/A; putative formula: CH-2N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:20_Schmitt_Kopplin_A5M_Neg_MS2_3_28_07_2021:scan:1538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353372", "EXTRACTSCAN": "31833", "SCANS": "31833", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-0492000000-1410809039793c3a9be7"}, "peaks": [[133.028397, 365.0], [133.029602, 365.0], [134.033005, 456.0], [134.0354, 365.0], [152.074707, 91.0], [156.702393, 91.0], [157.064102, 91.0], [158.404602, 91.0], [160.019196, 91.0], [160.048904, 91.0], [162.602097, 91.0], [163.035706, 91.0], [164.044403, 91.0], [165.018204, 91.0], [178.087006, 91.0], [180.077896, 91.0], [182.056503, 91.0], [184.054199, 91.0], [194.126694, 91.0], [194.936493, 91.0], [200.044296, 91.0], [200.047195, 182.0], [210.111801, 91.0], [211.040298, 91.0], [212.070297, 182.0], [256.035492, 182.0], [256.042114, 182.0], [257.040588, 365.0], [257.043915, 274.0], [268.033295, 182.0], [268.036713, 182.0], [284.018494, 182.0], [284.030487, 639.0], [284.033997, 365.0], [284.042603, 182.0], [285.0271, 182.0], [285.030609, 274.0], [285.035706, 999.0], [285.039215, 730.0], [285.042603, 182.0], [285.044312, 182.0], [285.046112, 182.0], [285.047791, 182.0], [285.053009, 182.0], [300.051086, 182.0], [300.061707, 730.0], [300.065186, 456.0], [300.070587, 182.0], [300.072296, 182.0], [300.079407, 274.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NORMETANEPHRINE (delta mass: 165.9868 Da; putative annotation: N/A; putative formula: C5H3N4O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.069000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN03_NEGATIVE_RPLC:scan:480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353373", "EXTRACTSCAN": "31834", "SCANS": "31834", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-1901000000-967f7f0557ae90580137"}, "peaks": [[59.012402, 33.0], [71.012497, 87.0], [73.028099, 11.0], [75.007401, 12.0], [85.028, 84.0], [87.007401, 30.0], [95.012299, 22.0], [97.028099, 15.0], [99.007698, 20.0], [107.0364, 13.0], [108.043999, 16.0], [111.005302, 16.0], [112.015099, 20.0], [113.022903, 113.0], [115.002701, 23.0], [134.013199, 13.0], [134.023407, 266.0], [134.033203, 16.0], [139.0, 52.0], [148.039505, 14.0], [149.034393, 13.0], [149.047104, 999.0], [150.054993, 294.0], [150.0672, 14.0], [153.015503, 10.0], [162.054993, 34.0], [163.0625, 48.0], [164.070694, 79.0], [166.994995, 22.0], [172.037201, 144.0], [174.018707, 12.0], [178.050201, 17.0], [190.0495, 73.0], [192.065903, 66.0], [195.053101, 11.0], [200.032196, 23.0], [204.026703, 66.0], [204.065506, 12.0], [214.048004, 17.0], [222.076904, 11.0], [226.047195, 10.0], [288.049194, 23.0], [330.062195, 11.0], [348.069489, 501.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 1019.7041 Da; putative annotation: N/A; putative formula: C58H89N11O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1180.750000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_15_11:scan:7627", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353374", "EXTRACTSCAN": "31835", "SCANS": "31835", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3903000000-fae896b3c02363a49508"}, "peaks": [[83.012398, 38.0], [85.028, 250.0], [87.007301, 35.0], [89.023003, 134.0], [92.926598, 19.0], [95.012398, 128.0], [96.8582, 10.0], [97.028099, 78.0], [99.007401, 64.0], [101.023003, 362.0], [113.023201, 999.0], [115.038803, 72.0], [119.033798, 108.0], [125.023399, 20.0], [131.033905, 12.0], [143.034103, 94.0], [150.8853, 11.0], [161.0448, 148.0], [179.055206, 19.0], [193.071198, 12.0], [221.066299, 10.0], [235.082199, 38.0], [236.860306, 16.0], [291.269409, 10.0], [308.294708, 20.0], [309.279388, 376.0], [310.282806, 55.0], [311.287109, 19.0], [317.28479, 19.0], [334.311188, 77.0], [350.305603, 16.0], [397.134491, 43.0], [644.598694, 188.0], [696.913818, 11.0], [968.048828, 11.0], [1087.175171, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1351.263 Da; putative annotation: N/A; putative formula: C63H49N7O28)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1530.320000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:7120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353375", "EXTRACTSCAN": "31836", "SCANS": "31836", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2i-4902001000-79b20db1f3cfa94d6bcc"}, "peaks": [[83.012901, 86.0], [89.023399, 815.0], [101.0233, 999.0], [108.515503, 70.0], [113.0233, 433.0], [119.0336, 243.0], [143.033798, 79.0], [161.044098, 103.0], [211.556595, 72.0], [276.134399, 91.0], [305.036285, 254.0], [380.874695, 79.0], [384.470886, 77.0], [393.372589, 100.0], [396.355103, 78.0], [437.513092, 71.0], [674.643188, 267.0], [1486.625488, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 971.8842 Da; putative annotation: N/A; putative formula: C58H113N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1150.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:9165", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353376", "EXTRACTSCAN": "31837", "SCANS": "31837", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-5792002000-44ff230198807da7dc41"}, "peaks": [[78.958099, 91.0], [82.685303, 63.0], [83.012901, 427.0], [85.028503, 104.0], [88.898598, 64.0], [89.023697, 349.0], [101.023399, 418.0], [113.023399, 647.0], [118.487602, 61.0], [119.033798, 131.0], [125.023499, 70.0], [143.033798, 109.0], [161.044296, 118.0], [269.629211, 58.0], [280.265198, 101.0], [281.248199, 999.0], [282.252991, 165.0], [283.263702, 220.0], [295.264587, 255.0], [305.037109, 243.0], [309.278687, 99.0], [309.7276, 67.0], [326.86911, 58.0], [386.350006, 70.0], [405.278015, 79.0], [660.62793, 260.0], [678.650574, 80.0], [680.122314, 81.0], [815.740601, 67.0], [902.821594, 74.0], [936.366028, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 211.0924 Da; putative annotation: N/A; putative formula: C5H9N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "390.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_28RM_BESC-307-Corv-RM_3_Rg70to1050-CE205060-root-S1_Run1011:scan:606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353377", "EXTRACTSCAN": "31838", "SCANS": "31838", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9600000000-59416cddc4464c16b414"}, "peaks": [[59.013199, 999.0], [60.016602, 122.0], [61.9879, 15.0], [71.013298, 40.0], [72.016701, 13.0], [73.029198, 15.0], [85.029297, 26.0], [93.034401, 11.0], [101.024498, 28.0], [107.0504, 93.0], [108.021797, 29.0], [108.053299, 51.0], [109.025101, 17.0], [113.024498, 18.0], [121.029999, 51.0], [122.032799, 44.0], [161.045593, 71.0], [162.048996, 34.0], [167.071304, 226.0], [168.074799, 230.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,7-Dichlorokynurenic acid (delta mass: 71.1342 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D168_NEG:scan:2117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353378", "EXTRACTSCAN": "31839", "SCANS": "31839", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-4900000000-1d72ed76a3bbece473c8"}, "peaks": [[58.9198, 138.0], [59.225399, 126.0], [61.246799, 154.0], [64.046402, 134.0], [70.118599, 144.0], [71.0131, 223.0], [85.028702, 476.0], [86.032204, 279.0], [87.007896, 206.0], [99.008003, 379.0], [108.040298, 186.0], [113.023804, 664.0], [114.026901, 467.0], [150.055298, 813.0], [151.058502, 999.0], [153.077606, 130.0], [162.798904, 138.0], [175.023499, 209.0], [182.030701, 281.0], [189.0047, 135.0], [198.183807, 161.0], [250.000107, 136.0], [295.951904, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 228.1516 Da; putative annotation: N/A; putative formula: C16H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ128_neg_1:scan:3609", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353379", "EXTRACTSCAN": "31840", "SCANS": "31840", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06fr-9210200000-b69d8910cc591e34e3a8"}, "peaks": [[57.0336, 408.0], [59.012901, 524.0], [60.334301, 195.0], [71.0131, 225.0], [71.049301, 179.0], [72.992203, 244.0], [73.028503, 361.0], [78.917801, 401.0], [79.956596, 192.0], [80.915802, 194.0], [85.028603, 240.0], [87.007896, 300.0], [96.959297, 470.0], [99.044098, 261.0], [110.947304, 178.0], [111.044899, 264.0], [135.080597, 231.0], [137.095093, 194.0], [166.042892, 162.0], [225.194, 352.0], [245.155899, 194.0], [245.466293, 179.0], [421.264893, 330.0], [465.255707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Firefly luciferin (delta mass: 80.1594 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:5030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353380", "EXTRACTSCAN": "31841", "SCANS": "31841", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-0489000000-801a6029893686785e92"}, "peaks": [[72.991699, 39.0], [73.027901, 19.0], [83.049103, 24.0], [91.796997, 31.0], [91.802696, 32.0], [92.994797, 21.0], [121.028702, 24.0], [123.043602, 23.0], [125.059601, 33.0], [133.028397, 24.0], [135.043793, 92.0], [148.015793, 36.0], [151.038803, 20.0], [161.0233, 208.0], [163.075897, 19.0], [165.091202, 58.0], [165.127701, 31.0], [179.034393, 64.0], [189.090897, 35.0], [193.048798, 29.0], [197.045197, 56.0], [203.107697, 52.0], [227.1082, 21.0], [228.115204, 54.0], [229.087296, 41.0], [230.093597, 35.0], [241.122894, 100.0], [244.110306, 84.0], [254.985596, 124.0], [255.139206, 62.0], [256.148407, 85.0], [257.082001, 117.0], [257.117798, 44.0], [269.153412, 21.0], [270.091309, 19.0], [271.097809, 73.0], [271.170898, 108.0], [272.105591, 116.0], [272.138489, 32.0], [278.986786, 54.0], [282.127289, 27.0], [285.112213, 109.0], [286.158813, 30.0], [287.165405, 45.0], [297.149902, 38.0], [300.136505, 453.0], [315.159912, 999.0], [338.988098, 24.0], [359.148895, 68.0], [359.187286, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 172.1182 Da; putative annotation: N/A; putative formula: C8H16N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:21_ALA_ester_V70_F3_phosphite:scan:1612", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353381", "EXTRACTSCAN": "31842", "SCANS": "31842", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0639000000-f7a841d858bca94e19e3"}, "peaks": [[59.013802, 24.0], [71.050201, 19.0], [81.0345, 31.0], [93.0345, 33.0], [111.045097, 28.0], [111.081398, 20.0], [122.069199, 22.0], [123.008698, 113.0], [123.045097, 26.0], [124.0121, 57.0], [124.084602, 19.0], [125.097099, 20.0], [137.024399, 35.0], [137.060898, 33.0], [138.032196, 128.0], [138.064102, 22.0], [139.035599, 88.0], [139.076508, 52.0], [140.079895, 24.0], [149.024704, 26.0], [149.060898, 31.0], [150.027695, 27.0], [151.076996, 20.0], [152.047897, 62.0], [152.079895, 22.0], [153.0513, 42.0], [167.071304, 169.0], [168.074799, 150.0], [171.102707, 42.0], [172.106094, 33.0], [210.121704, 43.0], [238.116806, 23.0], [238.189499, 19.0], [248.173798, 22.0], [250.189407, 62.0], [252.169098, 26.0], [254.147202, 26.0], [256.126892, 30.0], [260.173492, 39.0], [264.132202, 26.0], [266.184387, 47.0], [276.168915, 40.0], [278.184509, 27.0], [281.138702, 21.0], [282.143005, 104.0], [286.153198, 35.0], [294.178802, 62.0], [304.163513, 148.0], [322.174103, 999.0], [340.184601, 664.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Dopamine 4-.beta.-D-glucuronide (delta mass: 35.9588 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_97NEG:scan:2620", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353382", "EXTRACTSCAN": "31843", "SCANS": "31843", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-2903000000-260a32e8f7f7eaf51b5b"}, "peaks": [[57.422401, 59.0], [62.017502, 55.0], [64.101799, 56.0], [67.797699, 73.0], [85.0299, 409.0], [91.905502, 63.0], [95.014099, 139.0], [99.009003, 173.0], [101.320702, 63.0], [107.038002, 73.0], [107.6548, 58.0], [110.234299, 65.0], [113.025101, 999.0], [134.025208, 118.0], [141.358093, 60.0], [149.048706, 121.0], [150.0569, 707.0], [154.412994, 67.0], [175.025604, 214.0], [175.949402, 64.0], [179.480896, 57.0], [181.037598, 127.0], [182.041306, 149.0], [190.571304, 68.0], [190.936996, 61.0], [191.509796, 64.0], [202.073502, 63.0], [207.169296, 70.0], [292.854187, 68.0], [302.328796, 61.0], [326.090515, 765.0], [328.096191, 64.0], [364.047089, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 78.0474 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353383", "EXTRACTSCAN": "31844", "SCANS": "31844", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y1-9500300000-b3b05c7786901eb24cc2"}, "peaks": [[57.0336, 145.0], [59.012798, 298.0], [71.013, 278.0], [72.992203, 517.0], [73.028503, 388.0], [75.007599, 401.0], [81.0336, 122.0], [83.048698, 118.0], [85.028297, 388.0], [87.007401, 288.0], [87.0438, 149.0], [89.023399, 111.0], [95.049004, 136.0], [97.028397, 396.0], [97.064301, 140.0], [99.007896, 209.0], [99.044296, 269.0], [101.023399, 258.0], [109.028503, 131.0], [111.0438, 182.0], [113.022903, 269.0], [115.038803, 252.0], [121.0644, 129.0], [123.043701, 163.0], [125.023201, 141.0], [125.060204, 157.0], [131.033798, 131.0], [137.059402, 145.0], [139.039001, 130.0], [151.076004, 249.0], [165.054199, 125.0], [192.657898, 104.0], [225.709702, 188.0], [235.647797, 114.0], [381.118195, 148.0], [383.135895, 187.0], [401.017395, 166.0], [413.596802, 148.0], [419.027405, 209.0], [419.151001, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 125.8581 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.914000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1381", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353384", "EXTRACTSCAN": "31845", "SCANS": "31845", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2910000000-7e17d7d9ce8fde0e968a"}, "peaks": [[53.935001, 37.0], [59.012798, 120.0], [71.012802, 207.0], [74.023697, 81.0], [79.1008, 34.0], [82.626801, 34.0], [89.023399, 169.0], [104.034599, 118.0], [113.023201, 190.0], [125.023201, 46.0], [128.034897, 55.0], [142.049805, 187.0], [143.034103, 62.0], [143.053604, 33.0], [146.960495, 249.0], [147.048706, 37.0], [152.070694, 55.0], [154.050293, 45.0], [159.907303, 40.0], [161.0457, 169.0], [172.976395, 46.0], [173.093002, 45.0], [173.959106, 41.0], [174.955399, 999.0], [185.044601, 63.0], [198.123703, 59.0], [205.056198, 35.0], [214.070801, 42.0], [221.716995, 57.0], [230.115402, 238.0], [260.127411, 84.0], [304.10379, 53.0], [304.152313, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022811 D-Galactose|alpha-D-galactose|(2S,3R,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (delta mass: 524.1157 Da; putative annotation: N/A; putative formula: C21H28N6O2S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "703.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_1_T10_NEG:scan:5382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353385", "EXTRACTSCAN": "31846", "SCANS": "31846", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-2a152549f040dc8cf445"}, "peaks": [[59.013, 91.0], [59.0135, 99.0], [69.034203, 93.0], [71.011803, 158.0], [71.012398, 461.0], [71.012901, 785.0], [71.013496, 999.0], [71.014099, 759.0], [71.014603, 436.0], [71.015198, 136.0], [83.012802, 105.0], [83.013496, 155.0], [83.014198, 142.0], [85.027702, 147.0], [85.028503, 268.0], [85.029198, 373.0], [85.029999, 315.0], [85.030701, 190.0], [87.0084, 126.0], [87.009102, 123.0], [89.024803, 93.0], [97.028603, 150.0], [97.029503, 187.0], [97.030403, 137.0], [99.008102, 129.0], [99.009003, 137.0], [99.009903, 91.0], [101.022797, 133.0], [101.023697, 216.0], [101.024696, 235.0], [101.025703, 158.0], [113.021797, 159.0], [113.023003, 298.0], [113.024101, 428.0], [113.025299, 382.0], [113.026398, 234.0], [113.027496, 99.0], [161.044006, 147.0], [161.046005, 174.0], [161.047897, 124.0], [166.974792, 95.0], [221.064102, 100.0], [221.0672, 130.0], [221.070297, 104.0], [259.017487, 100.0], [259.021515, 145.0], [259.025391, 126.0], [421.066193, 92.0], [421.07431, 127.0], [421.082489, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 140.0111 Da; putative annotation: N/A; putative formula: C6H4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_E7_488:scan:308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353386", "EXTRACTSCAN": "31847", "SCANS": "31847", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-5913000000-6a9c49800bcebed40caf"}, "peaks": [[55.0182, 64.0], [59.012901, 186.0], [62.1437, 62.0], [69.033798, 130.0], [71.0131, 224.0], [72.992401, 153.0], [73.029198, 66.0], [75.008003, 116.0], [78.337799, 76.0], [81.033798, 88.0], [83.013298, 204.0], [85.029099, 178.0], [87.008102, 311.0], [93.034203, 70.0], [95.013496, 81.0], [99.0084, 145.0], [101.024002, 107.0], [109.029503, 106.0], [111.008797, 72.0], [111.0448, 88.0], [112.987503, 147.0], [113.024399, 90.0], [114.935898, 120.0], [115.0037, 328.0], [121.065598, 100.0], [123.045502, 115.0], [125.023804, 115.0], [126.239403, 64.0], [127.002899, 105.0], [133.858994, 70.0], [135.030502, 81.0], [137.024307, 106.0], [138.328293, 78.0], [139.003494, 128.0], [141.019608, 115.0], [146.048599, 89.0], [149.024506, 68.0], [157.013107, 108.0], [167.035202, 77.0], [173.045502, 97.0], [173.944901, 73.0], [175.024796, 574.0], [198.301895, 75.0], [213.040604, 159.0], [215.984695, 61.0], [227.056503, 127.0], [287.076691, 106.0], [331.0672, 999.0], [331.102112, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 314.1523 Da; putative annotation: N/A; putative formula: C19H22O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ127_neg_1:scan:2724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353387", "EXTRACTSCAN": "31848", "SCANS": "31848", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052g-9312400000-8fec71fbc6f18d0ecf91"}, "peaks": [[54.576698, 92.0], [57.0336, 239.0], [59.012798, 487.0], [71.013, 96.0], [72.992104, 196.0], [73.028397, 208.0], [78.918198, 103.0], [79.9562, 97.0], [80.964203, 159.0], [83.049301, 152.0], [85.028603, 204.0], [87.007896, 260.0], [87.044296, 147.0], [95.0494, 128.0], [96.959, 312.0], [97.028297, 192.0], [97.065102, 145.0], [99.007896, 93.0], [99.044197, 132.0], [109.0653, 102.0], [113.023399, 105.0], [113.060501, 126.0], [115.0392, 91.0], [116.927902, 92.0], [121.065201, 115.0], [123.044296, 105.0], [123.080597, 116.0], [125.059799, 94.0], [139.075897, 114.0], [149.096298, 102.0], [163.076202, 97.0], [179.106506, 91.0], [187.112106, 103.0], [219.850204, 333.0], [271.169403, 93.0], [283.170898, 95.0], [297.185394, 88.0], [303.160492, 118.0], [331.154694, 87.0], [341.174011, 112.0], [341.212585, 159.0], [359.184387, 102.0], [359.225006, 114.0], [385.200989, 210.0], [403.214386, 218.0], [429.187592, 143.0], [447.200012, 293.0], [447.250488, 87.0], [473.188202, 132.0], [491.187195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 396.3393 Da; putative annotation: N/A; putative formula: C28H44O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "589.375000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:2664", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353388", "EXTRACTSCAN": "31849", "SCANS": "31849", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-6910010000-0844a710817deb951bf8"}, "peaks": [[51.115398, 52.0], [59.012199, 185.0], [63.0284, 54.0], [65.503403, 58.0], [72.991501, 392.0], [75.007004, 234.0], [85.027901, 220.0], [95.012398, 80.0], [98.567299, 58.0], [99.007103, 106.0], [105.017899, 999.0], [112.984398, 318.0], [113.023003, 420.0], [149.059097, 243.0], [169.319702, 63.0], [212.553802, 65.0], [248.9608, 112.0], [298.805115, 72.0], [345.964386, 64.0], [398.321686, 124.0], [413.34259, 73.0], [425.512512, 62.0], [484.44281, 79.0], [544.807617, 61.0], [589.376526, 200.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-alpha-D-glucosamine - 40.0 eV (delta mass: 347.1262 Da; putative annotation: N/A; putative formula: C22H22NO-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097041_n:scan:919", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353389", "EXTRACTSCAN": "31850", "SCANS": "31850", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05n0-4902130000-029d931cc9e3dc26df8f"}, "peaks": [[59.009602, 34.0], [59.012402, 423.0], [71.009399, 23.0], [71.012398, 254.0], [73.027901, 28.0], [75.007004, 25.0], [83.011902, 21.0], [85.007202, 19.0], [85.028, 45.0], [87.007202, 36.0], [89.023003, 285.0], [101.023201, 247.0], [107.799599, 22.0], [113.023201, 114.0], [117.954597, 28.0], [119.033897, 107.0], [123.007202, 59.0], [124.015404, 203.0], [125.0233, 60.0], [130.724701, 22.0], [137.023499, 55.0], [138.031204, 259.0], [139.039093, 684.0], [152.853806, 21.0], [153.054901, 187.0], [181.012894, 27.0], [181.0504, 25.0], [182.021896, 52.0], [183.029495, 41.0], [187.039398, 28.0], [189.054901, 46.0], [193.746704, 25.0], [197.045395, 105.0], [202.0634, 59.0], [219.064896, 25.0], [244.138794, 21.0], [254.487793, 28.0], [303.998413, 21.0], [341.102814, 46.0], [345.0961, 27.0], [357.098389, 200.0], [359.114288, 130.0], [361.841797, 27.0], [372.123993, 138.0], [387.14621, 83.0], [390.133514, 96.0], [405.156494, 300.0], [552.180786, 28.0], [567.209595, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Thr (delta mass: 113.0839 Da; putative annotation: N/A; putative formula: C6H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095869:Thackray0019_MX746106_negBA_65-065:scan:779", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353390", "EXTRACTSCAN": "31851", "SCANS": "31851", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-0569000000-5efc4800de73b23200be"}, "peaks": [[61.992001, 36.0], [74.0243, 53.0], [88.037201, 29.0], [129.098907, 70.0], [130.084793, 122.0], [130.093201, 17.0], [143.1194, 265.0], [169.102997, 60.0], [197.169601, 86.0], [256.198303, 512.0], [282.172211, 77.0], [296.617493, 211.0], [300.194397, 999.0], [344.221497, 85.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 318.0744 Da; putative annotation: N/A; putative formula: C19H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:2639", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353391", "EXTRACTSCAN": "31852", "SCANS": "31852", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-4900000000-8700991cca37e085d0e7"}, "peaks": [[85.023399, 79.0], [85.025703, 92.0], [85.026398, 324.0], [85.0271, 657.0], [85.027901, 999.0], [85.028603, 957.0], [85.029404, 601.0], [85.030098, 270.0], [85.030899, 69.0], [111.0056, 80.0], [111.006699, 140.0], [111.007797, 166.0], [111.009003, 116.0], [112.9841, 63.0], [129.013596, 83.0], [129.014999, 309.0], [129.016403, 577.0], [129.017807, 814.0], [129.019196, 698.0], [129.020599, 424.0], [129.022003, 175.0], [147.025208, 102.0], [147.026901, 198.0], [147.028595, 283.0], [147.030304, 244.0], [147.031906, 144.0], [167.029007, 173.0], [167.031097, 377.0], [167.033096, 599.0], [167.035202, 616.0], [167.037201, 399.0], [167.0392, 192.0], [173.005905, 75.0], [173.008102, 93.0], [173.0103, 79.0], [191.015106, 67.0], [191.017593, 117.0], [191.020096, 135.0], [191.022598, 93.0], [235.056305, 96.0], [235.059692, 144.0], [235.063095, 130.0], [235.066498, 79.0], [286.142609, 65.0], [297.059998, 67.0], [297.064789, 63.0], [359.063904, 63.0], [367.562714, 70.0], [367.6362, 77.0], [367.642914, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 1072.5363 Da; putative annotation: N/A; putative formula: C69H68N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1265.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-9-Neg_01_5823:scan:3784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353392", "EXTRACTSCAN": "31853", "SCANS": "31853", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00lr-0941000000-e7569cb642d02372a819"}, "peaks": [[95.011597, 88.0], [113.024399, 390.0], [119.0336, 88.0], [175.024597, 103.0], [175.225998, 43.0], [175.2491, 48.0], [204.107697, 88.0], [267.843994, 37.0], [355.092712, 74.0], [355.20871, 46.0], [355.235291, 48.0], [356.098114, 68.0], [356.264801, 51.0], [357.096802, 108.0], [452.130798, 37.0], [455.319702, 63.0], [499.305786, 71.0], [812.138977, 37.0], [957.337524, 37.0], [1036.906982, 37.0], [1087.517456, 40.0], [1121.520996, 48.0], [1132.571655, 37.0], [1132.650635, 42.0], [1132.829468, 49.0], [1133.497681, 758.0], [1133.651367, 46.0], [1134.505371, 447.0], [1134.837036, 40.0], [1134.921875, 43.0], [1135.505127, 367.0], [1135.943848, 46.0], [1136.012207, 46.0], [1136.484253, 76.0], [1136.544556, 45.0], [1145.450928, 35.0], [1145.651245, 37.0], [1146.50293, 46.0], [1147.319214, 39.0], [1148.506348, 40.0], [1155.000977, 46.0], [1155.474365, 68.0], [1202.434692, 37.0], [1211.051025, 37.0], [1249.555542, 57.0], [1263.519653, 97.0], [1263.765991, 37.0], [1264.475342, 74.0], [1265.546143, 999.0], [1266.036743, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 62.0211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000789:scan:1893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353393", "EXTRACTSCAN": "31854", "SCANS": "31854", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4629100000-606b106f8340f5a3fd94"}, "peaks": [[59.012501, 347.0], [66.192001, 47.0], [71.012398, 36.0], [89.023003, 155.0], [90.026497, 10.0], [91.027199, 31.0], [101.023102, 54.0], [113.022903, 35.0], [119.033699, 72.0], [121.028099, 170.0], [121.038101, 21.0], [123.0439, 124.0], [143.034195, 31.0], [161.044006, 37.0], [162.048004, 10.0], [163.048492, 18.0], [179.055801, 185.0], [180.059006, 49.0], [181.059799, 128.0], [267.232605, 21.0], [279.232513, 116.0], [281.248413, 102.0], [282.252899, 17.0], [299.201111, 23.0], [341.10849, 124.0], [342.111694, 86.0], [343.11319, 999.0], [359.26001, 23.0], [403.194489, 40.0], [403.246002, 72.0], [403.288086, 11.0], [403.323792, 77.0], [403.356201, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 12.0481 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_B_Sept_m16:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353394", "EXTRACTSCAN": "31855", "SCANS": "31855", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ti-9640000000-eb8377a31bf3b4a11dd9"}, "peaks": [[59.008598, 53.0], [71.008499, 23.0], [72.003403, 23.0], [73.035797, 20.0], [74.019501, 95.0], [78.954803, 999.0], [79.953003, 99.0], [80.961502, 119.0], [82.026299, 19.0], [84.042099, 24.0], [87.053596, 28.0], [88.037598, 336.0], [89.021599, 289.0], [95.048798, 18.0], [96.968803, 145.0], [110.023903, 20.0], [110.9767, 24.0], [110.984299, 600.0], [114.055, 42.0], [115.0868, 21.0], [116.049797, 141.0], [116.070396, 55.0], [124.006599, 175.0], [128.0345, 167.0], [130.086304, 57.0], [136.931503, 79.0], [142.065201, 26.0], [143.118103, 26.0], [151.025696, 21.0], [152.916901, 29.0], [157.097, 22.0], [157.134399, 21.0], [159.092194, 22.0], [179.941406, 23.0], [180.921707, 47.0], [183.113007, 44.0], [187.1082, 102.0], [201.123901, 81.0], [202.127808, 26.0], [203.082397, 367.0], [204.085403, 22.0], [225.064194, 116.0], [228.171005, 21.0], [229.119598, 22.0], [241.011795, 181.0], [252.942093, 24.0], [269.212494, 44.0], [270.145996, 61.0], [271.127991, 42.0], [271.227814, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 184.0472 Da; putative annotation: N/A; putative formula: CH9N6O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "387.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_QC17:scan:5198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353395", "EXTRACTSCAN": "31856", "SCANS": "31856", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0905000000-f136b8c9f5f09d03b26d"}, "peaks": [[119.032898, 999.0], [120.037102, 589.0], [120.355904, 599.0], [143.690399, 104.0], [179.058899, 928.0], [179.703705, 340.0], [188.846802, 104.0], [203.067001, 104.0], [341.1091, 599.0], [341.112, 599.0], [341.114899, 505.0], [341.114899, 733.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 485.4444 Da; putative annotation: N/A; putative formula: C29H59NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "660.469000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep2:scan:3265", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353396", "EXTRACTSCAN": "31857", "SCANS": "31857", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9410107000-af40b203b81786dbb0a5"}, "peaks": [[57.033001, 33.0], [59.012199, 107.0], [61.9869, 31.0], [63.630299, 23.0], [65.597099, 25.0], [66.5914, 25.0], [71.012299, 314.0], [72.991798, 43.0], [74.246696, 28.0], [75.0075, 62.0], [80.963402, 31.0], [84.307198, 28.0], [85.028, 255.0], [87.007103, 132.0], [89.022797, 98.0], [95.012299, 28.0], [113.023102, 403.0], [125.0961, 89.0], [131.2612, 31.0], [155.143494, 44.0], [170.3535, 28.0], [175.024094, 40.0], [187.095901, 51.0], [242.173798, 35.0], [247.117599, 31.0], [253.218094, 34.0], [255.231903, 46.0], [259.705811, 39.0], [466.425995, 59.0], [476.983612, 50.0], [484.437195, 88.0], [541.846191, 39.0], [660.469971, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 83.0362 Da; putative annotation: N/A; putative formula: C4H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "262.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12867_NEG:scan:635", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353397", "EXTRACTSCAN": "31858", "SCANS": "31858", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0005-6920000000-49973e2bc49df01e7393"}, "peaks": [[80.964996, 13.0], [82.029198, 44.0], [83.013397, 21.0], [85.028999, 14.0], [89.024101, 73.0], [96.045303, 74.0], [97.029503, 11.0], [98.024399, 48.0], [98.060997, 999.0], [99.008598, 11.0], [99.045097, 14.0], [100.040398, 88.0], [101.024101, 52.0], [110.060997, 62.0], [112.040298, 54.0], [114.056297, 22.0], [114.901802, 13.0], [116.035599, 87.0], [119.034798, 19.0], [122.061302, 12.0], [124.040199, 61.0], [125.024399, 10.0], [127.040199, 12.0], [128.071594, 23.0], [140.035599, 108.0], [140.072006, 55.0], [142.050995, 621.0], [152.071701, 103.0], [154.026093, 15.0], [156.066498, 20.0], [158.045898, 118.0], [164.035904, 10.0], [171.970306, 153.0], [172.061295, 13.0], [184.0616, 44.0], [202.072693, 87.0], [215.960297, 20.0], [216.100006, 11.0], [218.103302, 94.0], [261.966614, 11.0], [262.092987, 365.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 132.0939 Da; putative annotation: N/A; putative formula: C10H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096881_n:scan:1026", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353398", "EXTRACTSCAN": "31859", "SCANS": "31859", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-7927000000-5061d2ce86fc3ff5b2fc"}, "peaks": [[57.0331, 186.0], [59.012402, 373.0], [59.0149, 69.0], [71.0121, 137.0], [72.991501, 69.0], [73.028, 349.0], [83.012299, 72.0], [83.048698, 159.0], [85.028099, 301.0], [87.007202, 120.0], [87.0438, 256.0], [97.028, 96.0], [99.043602, 223.0], [101.023003, 241.0], [101.059196, 133.0], [109.027901, 151.0], [109.064796, 144.0], [111.043701, 71.0], [113.023003, 116.0], [113.059601, 84.0], [115.038498, 93.0], [115.074997, 78.0], [123.0439, 115.0], [123.080399, 145.0], [125.059196, 211.0], [127.0382, 75.0], [127.0755, 118.0], [129.054596, 107.0], [137.059494, 68.0], [137.095993, 72.0], [139.074997, 122.0], [141.090897, 80.0], [145.0495, 186.0], [149.096497, 72.0], [151.039093, 76.0], [157.0849, 74.0], [163.0392, 67.0], [185.082306, 79.0], [189.075607, 126.0], [211.076096, 158.0], [229.108307, 96.0], [269.082001, 299.0], [271.098907, 87.0], [299.187012, 87.0], [325.072205, 67.0], [325.165497, 87.0], [343.079803, 92.0], [343.120087, 883.0], [343.176697, 999.0], [343.213013, 175.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 161.8731 Da; putative annotation: N/A; putative formula: C2H-2OP4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "356.924000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096905_n:scan:102", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353399", "EXTRACTSCAN": "31860", "SCANS": "31860", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9762000000-8a9e88111080b611929b"}, "peaks": [[59.012402, 378.0], [71.012299, 258.0], [73.028, 70.0], [75.007301, 652.0], [78.957603, 490.0], [85.027901, 151.0], [87.007401, 115.0], [89.023003, 245.0], [92.926804, 304.0], [94.923798, 593.0], [96.958801, 570.0], [99.0075, 128.0], [101.023003, 218.0], [111.007301, 65.0], [113.023003, 159.0], [129.017899, 382.0], [140.917496, 81.0], [141.018799, 84.0], [144.868393, 64.0], [146.865799, 117.0], [154.8974, 223.0], [154.906998, 127.0], [154.916199, 72.0], [156.894394, 180.0], [156.913193, 70.0], [159.0289, 181.0], [164.934097, 68.0], [170.882401, 183.0], [176.899902, 667.0], [177.039795, 68.0], [179.056107, 91.0], [212.864395, 105.0], [214.861694, 235.0], [221.067093, 68.0], [222.894196, 103.0], [228.840195, 313.0], [230.841904, 487.0], [236.856003, 93.0], [236.890396, 67.0], [237.061798, 69.0], [238.881302, 206.0], [239.843307, 64.0], [254.857803, 115.0], [256.897888, 130.0], [260.883209, 264.0], [288.800812, 200.0], [288.864288, 70.0], [296.850586, 100.0], [298.848694, 252.0], [357.104401, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 46.0444 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097174_n:scan:339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353400", "EXTRACTSCAN": "31861", "SCANS": "31861", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-9570000000-0f3e63a8454978c34b5c"}, "peaks": [[59.012402, 193.0], [73.027802, 170.0], [78.957603, 999.0], [79.024498, 131.0], [79.381599, 135.0], [85.936897, 137.0], [96.958603, 329.0], [96.9683, 220.0], [109.028, 260.0], [125.023102, 268.0], [127.784698, 151.0], [139.002106, 298.0], [139.483307, 149.0], [182.984604, 218.0], [202.677795, 134.0], [243.019806, 172.0], [245.0811, 352.0], [252.468704, 139.0], [289.043396, 224.0], [289.072906, 570.0], [289.128815, 372.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 793.4258 Da; putative annotation: N/A; putative formula: C42H67NO9S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "954.471000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:1344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353401", "EXTRACTSCAN": "31862", "SCANS": "31862", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3700020309-d213bb62f9caa5d78ee9"}, "peaks": [[71.012497, 144.0], [73.028198, 75.0], [79.5243, 21.0], [85.027901, 47.0], [89.023003, 83.0], [101.023201, 217.0], [103.038696, 55.0], [113.023003, 108.0], [119.033798, 36.0], [120.525299, 20.0], [127.039001, 42.0], [131.033905, 26.0], [145.048599, 23.0], [151.763306, 24.0], [159.028503, 37.0], [161.044296, 190.0], [163.060104, 29.0], [191.055298, 41.0], [257.350006, 20.0], [570.344482, 308.0], [630.367371, 26.0], [716.404114, 241.0], [776.421875, 123.0], [837.614807, 23.0], [848.447693, 56.0], [908.46521, 999.0], [954.473022, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 223.1561 Da; putative annotation: N/A; putative formula: C13H21NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "434.238000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:6-SEN24c:scan:6347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353402", "EXTRACTSCAN": "31863", "SCANS": "31863", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-9700000000-2f9fe7ad16bb6730d924"}, "peaks": [[58.004398, 112.0], [59.012199, 477.0], [64.378403, 104.0], [70.717598, 114.0], [71.012199, 857.0], [72.015503, 136.0], [74.600197, 102.0], [82.532501, 121.0], [85.027901, 158.0], [87.007103, 109.0], [89.022697, 999.0], [90.026001, 178.0], [101.022903, 642.0], [102.026703, 196.0], [102.217796, 109.0], [113.022598, 409.0], [114.025902, 215.0], [119.033401, 311.0], [128.070297, 211.0], [152.6987, 123.0], [163.434799, 141.0], [172.379807, 117.0], [174.873596, 112.0], [193.077805, 111.0], [323.391907, 142.0], [363.370789, 117.0], [410.561493, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 169.7586 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "348.815000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_E12:scan:64", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353403", "EXTRACTSCAN": "31864", "SCANS": "31864", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000000-d5706719262a3151ce93"}, "peaks": [[57.033901, 50.0], [58.4286, 48.0], [59.013199, 147.0], [59.189201, 60.0], [65.908302, 58.0], [67.520401, 53.0], [69.033897, 66.0], [71.013298, 106.0], [72.992798, 92.0], [80.916397, 60.0], [81.034302, 142.0], [87.008499, 247.0], [89.024002, 215.0], [96.960098, 104.0], [96.968903, 70.0], [97.029099, 83.0], [101.024498, 128.0], [111.008904, 180.0], [113.024597, 137.0], [119.035301, 67.0], [125.0242, 224.0], [125.0606, 89.0], [128.762802, 63.0], [131.035202, 84.0], [140.986801, 214.0], [147.029694, 86.0], [149.589005, 72.0], [151.002899, 70.0], [167.032806, 74.0], [168.990997, 188.0], [169.012405, 999.0], [169.026001, 118.0], [169.050797, 191.0], [179.056503, 154.0], [233.805405, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin///(-)-citrinin CollisionEnergy:205060 (delta mass: 190.0627 Da; putative annotation: N/A; putative formula: C11H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:10426", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353404", "EXTRACTSCAN": "31865", "SCANS": "31865", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3930000000-49abfd7828085d878246"}, "peaks": [[50.979198, 50.0], [59.959599, 43.0], [60.680901, 56.0], [60.7122, 46.0], [61.1866, 45.0], [61.369301, 49.0], [61.5811, 47.0], [63.5098, 44.0], [68.995102, 271.0], [69.816498, 51.0], [83.940697, 56.0], [99.184502, 57.0], [108.167297, 51.0], [110.248596, 59.0], [110.9757, 209.0], [111.718002, 54.0], [112.985497, 999.0], [115.4711, 49.0], [121.029701, 88.0], [130.729797, 55.0], [174.956207, 147.0], [175.039703, 74.0], [176.046707, 60.0], [177.185501, 66.0], [199.040497, 71.0], [205.085907, 72.0], [216.042694, 78.0], [217.0513, 135.0], [230.121002, 54.0], [241.086807, 146.0], [248.069504, 77.0], [249.077606, 75.0], [257.501495, 69.0], [327.123291, 142.0], [353.43631, 66.0], [439.140503, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 262.0846 Da; putative annotation: N/A; putative formula: C9H11N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353405", "EXTRACTSCAN": "31866", "SCANS": "31866", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g70-9830100000-f6dee37f9ea920abb1c2"}, "peaks": [[57.033699, 185.0], [59.012901, 381.0], [69.033798, 197.0], [71.0131, 343.0], [72.991997, 547.0], [73.028503, 394.0], [75.007797, 272.0], [75.667603, 135.0], [83.013, 265.0], [83.049301, 142.0], [85.028603, 451.0], [87.007698, 371.0], [89.023499, 193.0], [95.049103, 132.0], [97.028702, 300.0], [99.007797, 536.0], [99.044403, 271.0], [101.023697, 261.0], [111.0439, 311.0], [113.023697, 179.0], [114.031403, 287.0], [115.039398, 224.0], [115.919296, 125.0], [116.9282, 130.0], [123.044601, 213.0], [125.023697, 133.0], [125.060402, 133.0], [125.872398, 198.0], [127.0392, 238.0], [129.0186, 209.0], [129.054596, 649.0], [137.060806, 242.0], [138.055298, 221.0], [139.039597, 144.0], [149.059494, 180.0], [155.034805, 303.0], [158.993805, 116.0], [173.045502, 153.0], [175.076401, 152.0], [200.082794, 116.0], [201.091507, 136.0], [205.087494, 171.0], [219.566895, 778.0], [242.156204, 137.0], [242.815598, 119.0], [245.086304, 131.0], [278.389801, 121.0], [289.130188, 267.0], [409.152008, 137.0], [453.145996, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 65.0211 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "239.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353406", "EXTRACTSCAN": "31867", "SCANS": "31867", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1910000000-1380ba8c571ea8b30631"}, "peaks": [[59.012798, 42.0], [82.028801, 60.0], [84.044403, 30.0], [89.023399, 41.0], [109.075996, 36.0], [110.023804, 34.0], [128.025803, 15.0], [128.034302, 999.0], [167.045502, 23.0], [195.077301, 44.0], [239.067093, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 107.9982 Da; putative annotation: N/A; putative formula: C2H5O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.010000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Plasma_Rat_T:scan:1539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353407", "EXTRACTSCAN": "31868", "SCANS": "31868", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056s-0190000000-98d917875dad26d82278"}, "peaks": [[87.843903, 92.0], [116.996101, 105.0], [120.2882, 99.0], [132.979996, 98.0], [146.775497, 83.0], [146.938995, 94.0], [182.987305, 115.0], [193.007904, 129.0], [204.990005, 594.0], [209.814301, 88.0], [210.998901, 119.0], [213.014694, 166.0], [228.990799, 706.0], [231.005402, 145.0], [232.985397, 431.0], [247.000305, 123.0], [248.996597, 496.0], [252.991104, 117.0], [256.9841, 983.0], [266.988098, 123.0], [276.989014, 881.0], [287.692993, 97.0], [296.994995, 999.0], [297.998505, 122.0], [316.981293, 103.0], [317.006195, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Hirsutenone (delta mass: 46.0051 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "373.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E8:scan:1621", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353408", "EXTRACTSCAN": "31869", "SCANS": "31869", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-4958000000-12756582fc108aa1d3b1"}, "peaks": [[58.445999, 70.0], [59.013199, 71.0], [63.018101, 60.0], [66.5056, 72.0], [67.461899, 66.0], [69.725899, 69.0], [75.008202, 96.0], [82.820602, 66.0], [109.029602, 154.0], [111.0811, 72.0], [121.029404, 384.0], [137.507202, 70.0], [152.011597, 127.0], [153.019394, 192.0], [180.055893, 81.0], [193.051193, 195.0], [207.065506, 78.0], [224.529297, 75.0], [229.073807, 73.0], [251.093307, 538.0], [341.363098, 80.0], [354.473389, 81.0], [373.128998, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 364.1169 Da; putative annotation: N/A; putative formula: C19H24O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_1:scan:2507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353409", "EXTRACTSCAN": "31870", "SCANS": "31870", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xs-8920000000-5cc3584aa540f68f7396"}, "peaks": [[59.012901, 484.0], [71.012703, 294.0], [72.992104, 650.0], [73.028603, 999.0], [75.007797, 409.0], [81.033699, 198.0], [83.013, 311.0], [85.028397, 210.0], [87.007698, 397.0], [87.043999, 169.0], [95.049202, 246.0], [97.028503, 356.0], [99.008003, 326.0], [99.044098, 479.0], [101.023201, 227.0], [107.049301, 318.0], [109.028603, 209.0], [111.007797, 276.0], [111.043999, 272.0], [112.984398, 163.0], [113.023598, 278.0], [113.060402, 159.0], [115.0392, 168.0], [121.064796, 223.0], [123.044601, 295.0], [125.023499, 239.0], [127.038696, 171.0], [133.065598, 158.0], [137.059601, 286.0], [139.0392, 249.0], [139.076004, 147.0], [145.050903, 172.0], [149.059402, 149.0], [151.039505, 221.0], [153.055099, 321.0], [160.841705, 159.0], [161.060104, 151.0], [163.075806, 193.0], [165.055298, 219.0], [177.092194, 160.0], [179.071701, 151.0], [181.049698, 186.0], [193.085297, 219.0], [201.055298, 153.0], [205.085693, 187.0], [219.807297, 876.0], [261.115601, 145.0], [299.131012, 178.0], [303.1539, 201.0], [527.196228, 386.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 157.0985 Da; putative annotation: N/A; putative formula: C10H11N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:8398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353410", "EXTRACTSCAN": "31871", "SCANS": "31871", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-6900000000-33b3bdc01449341249bd"}, "peaks": [[52.363602, 77.0], [52.745499, 61.0], [55.369301, 68.0], [55.719002, 78.0], [55.7253, 80.0], [55.855701, 73.0], [57.044998, 69.0], [57.796398, 68.0], [58.945599, 76.0], [59.013199, 488.0], [67.325401, 70.0], [70.430397, 79.0], [71.013199, 377.0], [76.5242, 79.0], [81.680099, 76.0], [89.024002, 446.0], [91.913597, 212.0], [95.147003, 87.0], [101.024101, 432.0], [107.592499, 89.0], [113.024498, 179.0], [119.034798, 257.0], [125.0242, 149.0], [134.009399, 93.0], [146.961197, 166.0], [154.992203, 89.0], [169.013794, 266.0], [174.095306, 95.0], [174.955795, 999.0], [177.162094, 87.0], [177.977005, 86.0], [187.097397, 374.0], [309.709198, 99.0], [336.625305, 103.0], [363.831787, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 188.1584 Da; putative annotation: N/A; putative formula: C14H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_3_B_3_NEG_C18:scan:10394", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353411", "EXTRACTSCAN": "31872", "SCANS": "31872", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-7900000000-1b524f2a52ff529d66a4"}, "peaks": [[55.094101, 87.0], [57.034199, 289.0], [59.0135, 999.0], [66.749397, 92.0], [67.525101, 81.0], [69.034302, 255.0], [71.013496, 341.0], [73.029198, 257.0], [74.024597, 118.0], [83.050003, 380.0], [85.029198, 806.0], [86.032898, 235.0], [87.936501, 109.0], [95.050003, 218.0], [97.0299, 95.0], [99.045502, 128.0], [109.066299, 170.0], [110.068901, 139.0], [111.044899, 115.0], [111.081802, 120.0], [115.039703, 594.0], [116.043198, 137.0], [127.076302, 789.0], [128.079803, 470.0], [133.0103, 91.0], [139.075699, 102.0], [139.113007, 217.0], [140.115997, 98.0], [145.050201, 373.0], [146.054199, 153.0], [149.097198, 148.0], [150.100906, 152.0], [155.071503, 383.0], [156.074493, 291.0], [165.091599, 101.0], [181.087204, 212.0], [182.090393, 269.0], [184.105804, 105.0], [195.102493, 154.0], [196.106796, 150.0], [205.160599, 117.0], [206.163803, 267.0], [285.125702, 94.0], [352.224091, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 613.5547 Da; putative annotation: N/A; putative formula: C39H71N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "792.611000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:806_SFG-WM_n:scan:5875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353412", "EXTRACTSCAN": "31873", "SCANS": "31873", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6923000000-9e02006e10113e1413b0"}, "peaks": [[85.028603, 164.0], [89.023499, 999.0], [93.505997, 56.0], [95.012901, 85.0], [101.023499, 858.0], [109.062401, 52.0], [113.023399, 463.0], [119.034103, 170.0], [121.840202, 60.0], [143.034393, 72.0], [161.044296, 134.0], [178.3479, 57.0], [209.057602, 57.0], [255.231506, 106.0], [273.948212, 53.0], [281.246887, 265.0], [283.264404, 101.0], [305.025513, 118.0], [305.060394, 117.0], [347.295105, 147.0], [351.326508, 115.0], [359.295013, 130.0], [360.298004, 66.0], [405.995087, 60.0], [551.695679, 63.0], [632.596497, 122.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 231.0743 Da; putative annotation: N/A; putative formula: C9H13NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "424.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B5:scan:1876", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353413", "EXTRACTSCAN": "31874", "SCANS": "31874", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3068900000-e9c9ef995a760b9c89b7"}, "peaks": [[57.034801, 46.0], [59.014198, 129.0], [71.050598, 37.0], [72.993599, 69.0], [73.029999, 37.0], [83.050697, 34.0], [85.029999, 53.0], [87.009201, 74.0], [98.025497, 31.0], [99.045898, 32.0], [111.045898, 37.0], [124.040604, 37.0], [138.056, 34.0], [147.083099, 33.0], [230.127106, 44.0], [230.160202, 56.0], [231.077698, 39.0], [243.083405, 51.0], [247.0737, 56.0], [248.077606, 112.0], [248.134796, 45.0], [248.170807, 42.0], [256.140686, 56.0], [257.055511, 36.0], [258.061096, 57.0], [260.112701, 36.0], [274.116791, 34.0], [274.148895, 119.0], [285.089996, 50.0], [286.09201, 233.0], [292.122406, 42.0], [292.161499, 97.0], [300.128815, 35.0], [302.086212, 40.0], [312.072693, 141.0], [318.142914, 116.0], [318.182312, 38.0], [319.097504, 35.0], [320.098206, 102.0], [330.08429, 66.0], [334.07901, 71.0], [334.135406, 33.0], [336.151215, 179.0], [344.097412, 180.0], [352.087585, 37.0], [362.124298, 155.0], [380.137085, 287.0], [406.104187, 193.0], [424.123993, 999.0], [424.168396, 407.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE (delta mass: 94.0139 Da; putative annotation: N/A; putative formula: H-2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "243.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048173blank_3Philic_P3c6_01_14257:scan:2084", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353414", "EXTRACTSCAN": "31875", "SCANS": "31875", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-5910000000-1c3174c066e6663313c9"}, "peaks": [[35.424702, 24.0], [38.0881, 24.0], [40.9781, 59.0], [41.9986, 985.0], [42.0271, 28.0], [43.019501, 177.0], [44.2799, 24.0], [50.0037, 182.0], [56.7187, 175.0], [59.011299, 24.0], [68.994598, 35.0], [78.863503, 24.0], [85.028801, 83.0], [97.0271, 130.0], [97.435997, 31.0], [101.023102, 189.0], [101.036797, 144.0], [108.099098, 102.0], [110.220703, 24.0], [111.020203, 116.0], [112.393303, 24.0], [119.307602, 26.0], [119.5839, 128.0], [122.2658, 28.0], [123.009102, 61.0], [125.009201, 116.0], [137.037994, 172.0], [137.920105, 24.0], [140.034805, 78.0], [144.061905, 90.0], [150.091995, 154.0], [153.030197, 999.0], [153.449402, 61.0], [153.620804, 87.0], [153.711304, 57.0], [153.823593, 28.0], [154.0289, 87.0], [154.057602, 97.0], [155.032593, 163.0], [170.048004, 128.0], [170.1922, 24.0], [183.040405, 144.0], [191.172806, 24.0], [192.984299, 24.0], [203.056702, 135.0], [208.125397, 24.0], [214.030502, 102.0], [225.062103, 90.0], [243.065994, 135.0], [243.142593, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 456.1479 Da; putative annotation: N/A; putative formula: C17H28O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "959.310000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:4075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353415", "EXTRACTSCAN": "31876", "SCANS": "31876", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-0100012449-1bd630ff0a68f1e6bccd"}, "peaks": [[101.028999, 19.0], [161.044205, 457.0], [311.091705, 33.0], [473.151489, 165.0], [557.151917, 179.0], [557.186584, 45.0], [575.18219, 137.0], [635.192627, 454.0], [677.209229, 494.0], [719.225708, 229.0], [737.234314, 670.0], [797.248108, 589.0], [839.258911, 797.0], [881.294495, 422.0], [899.296326, 57.0], [899.319397, 171.0], [941.357422, 175.0], [959.233276, 353.0], [959.285217, 735.0], [959.320923, 529.0], [959.380981, 999.0], [959.480713, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 659.6573 Da; putative annotation: N/A; putative formula: C44H85NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "838.713000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:625_SPC-WM_n:scan:7166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353416", "EXTRACTSCAN": "31877", "SCANS": "31877", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5910000000-51e66c2503a5c99ab61b"}, "peaks": [[83.012802, 48.0], [85.028702, 115.0], [89.023697, 999.0], [95.0131, 76.0], [95.669296, 47.0], [101.023598, 962.0], [111.661102, 46.0], [113.023598, 443.0], [119.034103, 204.0], [120.160896, 37.0], [131.034805, 47.0], [143.034302, 62.0], [149.045303, 51.0], [152.995499, 126.0], [161.044998, 75.0], [164.766495, 40.0], [203.954895, 46.0], [283.264893, 166.0], [296.149414, 42.0], [305.047089, 132.0], [393.376007, 57.0], [418.405212, 72.0], [676.660095, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 248.0328 Da; putative annotation: N/A; putative formula: C5H8N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_55:scan:1425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353417", "EXTRACTSCAN": "31878", "SCANS": "31878", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9410000000-b765af5cbbf10cf070d2"}, "peaks": [[57.034199, 87.0], [59.0135, 135.0], [69.034302, 31.0], [71.013496, 121.0], [72.992798, 98.0], [73.029099, 332.0], [75.008698, 40.0], [80.965202, 45.0], [81.034401, 35.0], [83.013496, 46.0], [85.029099, 64.0], [87.008598, 82.0], [89.024101, 999.0], [95.050003, 37.0], [96.959801, 32.0], [97.029198, 158.0], [99.008797, 50.0], [99.044601, 60.0], [101.024101, 189.0], [107.050499, 32.0], [109.065498, 50.0], [111.044998, 49.0], [112.040298, 44.0], [113.023804, 81.0], [115.039803, 38.0], [121.0653, 58.0], [123.045197, 41.0], [125.0242, 40.0], [125.060303, 30.0], [131.034302, 71.0], [135.0448, 32.0], [135.081894, 42.0], [137.061096, 46.0], [147.0811, 34.0], [149.061005, 38.0], [149.096497, 34.0], [159.081207, 41.0], [159.117096, 30.0], [161.045898, 39.0], [161.098007, 42.0], [163.076294, 51.0], [175.076294, 32.0], [175.113098, 33.0], [177.091995, 44.0], [185.097, 38.0], [203.107498, 100.0], [229.122894, 38.0], [233.067505, 52.0], [247.099594, 33.0], [293.088287, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 220.1106 Da; putative annotation: N/A; putative formula: C13H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_050:scan:3653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353418", "EXTRACTSCAN": "31879", "SCANS": "31879", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9510000000-4c44f23461b98a80e785"}, "peaks": [[57.033401, 934.0], [57.5285, 139.0], [59.012798, 999.0], [71.049202, 381.0], [72.992203, 361.0], [73.028198, 677.0], [83.049103, 177.0], [85.028198, 249.0], [85.064499, 246.0], [87.007896, 401.0], [87.044296, 367.0], [95.0494, 172.0], [97.028, 182.0], [97.064499, 214.0], [99.0439, 208.0], [109.064598, 188.0], [111.043404, 265.0], [113.059097, 207.0], [115.039101, 187.0], [125.059799, 203.0], [125.584297, 173.0], [127.074997, 198.0], [135.080399, 233.0], [149.097595, 210.0], [152.462097, 156.0], [153.088806, 167.0], [161.097794, 203.0], [163.074905, 181.0], [163.112503, 206.0], [177.126602, 272.0], [189.127304, 202.0], [191.106796, 230.0], [233.153595, 222.0], [247.166199, 224.0], [265.172607, 245.0], [309.200287, 238.0], [353.177612, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 336.2671 Da; putative annotation: N/A; putative formula: C21H36O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine_74_Top10_NEG:scan:1663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353419", "EXTRACTSCAN": "31880", "SCANS": "31880", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-7202090000-3c78c19f6c00f224ca49"}, "peaks": [[57.033901, 49.0], [57.034401, 47.0], [71.012398, 55.0], [71.013, 103.0], [71.013603, 146.0], [71.014099, 128.0], [71.014702, 78.0], [72.992104, 49.0], [72.992699, 77.0], [72.993301, 78.0], [72.993896, 50.0], [75.007103, 92.0], [75.007698, 205.0], [75.008301, 327.0], [75.008904, 348.0], [75.009598, 232.0], [75.010201, 118.0], [85.027901, 82.0], [85.028603, 164.0], [85.029404, 246.0], [85.030098, 234.0], [85.030899, 148.0], [85.031601, 68.0], [87.008598, 43.0], [87.0093, 45.0], [95.013802, 47.0], [99.008301, 39.0], [99.009201, 46.0], [113.021896, 66.0], [113.023003, 138.0], [113.024101, 214.0], [113.025299, 209.0], [113.026398, 134.0], [113.027603, 64.0], [175.024597, 52.0], [175.026703, 49.0], [335.209991, 79.0], [335.21579, 165.0], [335.221588, 253.0], [335.227386, 242.0], [335.233185, 155.0], [335.239105, 75.0], [511.261292, 149.0], [511.272186, 433.0], [511.283203, 750.0], [511.294189, 999.0], [511.305115, 818.0], [511.316101, 494.0], [511.327087, 193.0], [511.338013, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 75.0477 Da; putative annotation: N/A; putative formula: C6H5NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "268.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:2288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353420", "EXTRACTSCAN": "31881", "SCANS": "31881", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l7i-8970000000-8c578cac54be9b546089"}, "peaks": [[51.073898, 45.0], [54.2617, 49.0], [59.012798, 937.0], [60.016102, 216.0], [60.0285, 49.0], [71.012901, 253.0], [73.028397, 304.0], [74.023697, 68.0], [74.031799, 191.0], [74.390602, 43.0], [81.4207, 45.0], [83.013, 45.0], [87.007599, 154.0], [89.023399, 486.0], [90.026497, 66.0], [93.033401, 58.0], [99.466797, 47.0], [101.023102, 348.0], [102.026703, 208.0], [104.034203, 199.0], [110.023697, 53.0], [113.023201, 127.0], [114.026604, 75.0], [115.002197, 58.0], [119.0494, 73.0], [124.039497, 64.0], [128.0345, 91.0], [130.983704, 52.0], [138.055801, 80.0], [152.034805, 90.0], [162.091507, 194.0], [163.038605, 109.0], [163.059906, 67.0], [166.062805, 48.0], [176.070801, 106.0], [178.049896, 150.0], [178.087006, 259.0], [180.065704, 685.0], [182.080307, 61.0], [188.070999, 88.0], [196.061203, 89.0], [202.051193, 60.0], [206.081299, 224.0], [222.076096, 83.0], [224.0923, 717.0], [250.041901, 67.0], [250.072098, 573.0], [268.050293, 72.0], [268.08139, 999.0], [268.150208, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 31.9854 Da; putative annotation: N/A; putative formula: HP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_1:scan:2040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353421", "EXTRACTSCAN": "31882", "SCANS": "31882", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0080-9510010000-125cf0dbd54633126e09"}, "peaks": [[57.0336, 143.0], [59.012699, 209.0], [71.013, 114.0], [72.992203, 138.0], [73.028397, 510.0], [75.007797, 111.0], [78.958099, 179.0], [79.956497, 497.0], [80.964302, 999.0], [81.033401, 93.0], [83.0131, 94.0], [83.049202, 119.0], [85.028503, 216.0], [87.007599, 203.0], [94.980003, 120.0], [96.959099, 126.0], [97.028603, 166.0], [99.0075, 142.0], [99.044502, 138.0], [101.0233, 171.0], [107.0495, 127.0], [109.028503, 115.0], [110.024002, 103.0], [111.007301, 109.0], [112.039497, 89.0], [113.023499, 234.0], [115.038803, 137.0], [116.927902, 175.0], [121.065201, 122.0], [123.0439, 144.0], [125.023201, 194.0], [127.039597, 105.0], [139.039093, 172.0], [149.060394, 93.0], [151.039398, 134.0], [151.075394, 99.0], [155.362595, 88.0], [177.092407, 97.0], [189.092606, 89.0], [201.057205, 93.0], [221.049301, 417.0], [239.107895, 99.0], [257.083405, 93.0], [281.115295, 89.0], [325.144409, 92.0], [327.162201, 132.0], [415.143311, 129.0], [491.167694, 202.0], [503.158508, 89.0], [535.168884, 763.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 140.0758 Da; putative annotation: N/A; putative formula: C8H13P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.200000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D3_Tomato_170406194948:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353422", "EXTRACTSCAN": "31883", "SCANS": "31883", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08n9-9500100000-f64a83f5c98e77ee0f59"}, "peaks": [[52.962399, 115.0], [57.033401, 145.0], [59.0131, 575.0], [59.560001, 123.0], [67.632004, 100.0], [68.994904, 132.0], [69.033997, 119.0], [71.013, 283.0], [73.028503, 220.0], [76.006599, 134.0], [77.0569, 132.0], [78.958504, 227.0], [83.050102, 469.0], [85.029602, 260.0], [87.044502, 172.0], [90.387703, 128.0], [90.737602, 122.0], [99.0448, 144.0], [102.041298, 120.0], [112.985703, 999.0], [115.039902, 166.0], [121.401497, 141.0], [125.059998, 161.0], [137.099594, 125.0], [139.075806, 176.0], [146.180405, 130.0], [148.609299, 140.0], [214.757904, 140.0], [278.914886, 211.0], [334.133301, 150.0], [381.152588, 140.0], [483.200104, 261.0], [483.260498, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 467.3249 Da; putative annotation: N/A; putative formula: C26H45NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "661.428000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P7_D11_12:scan:1413", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353423", "EXTRACTSCAN": "31884", "SCANS": "31884", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4809000000-3b4302b2010ddba29647"}, "peaks": [[59.012901, 202.0], [68.862503, 17.0], [71.0131, 130.0], [85.028702, 110.0], [89.024002, 102.0], [101.024002, 45.0], [109.029297, 28.0], [138.335999, 19.0], [140.071503, 36.0], [143.107498, 250.0], [143.117706, 22.0], [143.682999, 19.0], [144.838501, 23.0], [146.628799, 20.0], [156.139008, 355.0], [194.103195, 166.0], [198.150604, 25.0], [230.767807, 20.0], [242.1772, 39.0], [302.199005, 27.0], [320.177887, 24.0], [320.207703, 999.0], [544.214478, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 480.2697 Da; putative annotation: N/A; putative formula: C22H36N6O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "673.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep3:scan:5037", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353424", "EXTRACTSCAN": "31885", "SCANS": "31885", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9400001000-0b832500b3c96407aaa7"}, "peaks": [[56.316299, 113.0], [59.012798, 362.0], [63.904099, 87.0], [68.361702, 94.0], [71.012802, 866.0], [72.991997, 123.0], [73.757202, 76.0], [74.437401, 107.0], [74.4776, 116.0], [74.540604, 90.0], [75.007896, 180.0], [76.653099, 78.0], [77.793098, 83.0], [80.964203, 345.0], [82.9478, 99.0], [85.028503, 565.0], [87.007698, 271.0], [91.948601, 96.0], [99.0075, 110.0], [113.023399, 999.0], [115.025002, 90.0], [116.370201, 100.0], [132.404404, 105.0], [137.049606, 91.0], [151.995605, 117.0], [154.166901, 94.0], [164.985504, 109.0], [167.281403, 97.0], [171.725906, 94.0], [175.024002, 127.0], [225.007401, 227.0], [303.501892, 260.0], [459.123901, 109.0], [542.438416, 87.0], [637.936523, 96.0], [672.509216, 290.0], [673.304871, 202.0], [673.515686, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 36.0249 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.180000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081039:mtab_Harriet_ft_2014_1027_19:scan:2907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353425", "EXTRACTSCAN": "31886", "SCANS": "31886", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0092000000-3c8b29e75b1619e2d722"}, "peaks": [[115.2742, 10.0], [131.098495, 16.0], [144.980896, 36.0], [174.910294, 24.0], [185.027695, 43.0], [187.030899, 12.0], [190.805496, 24.0], [199.044098, 10.0], [200.974701, 12.0], [205.194305, 11.0], [207.117996, 15.0], [215.118393, 450.0], [219.107193, 15.0], [225.152206, 15.0], [229.116501, 77.0], [233.094299, 58.0], [235.139694, 47.0], [242.858704, 87.0], [245.121704, 28.0], [255.220703, 56.0], [265.090302, 35.0], [271.191101, 19.0], [284.828888, 999.0], [285.951508, 14.0], [299.154297, 28.0], [310.212402, 20.0], [310.829498, 104.0], [315.085297, 28.0], [332.893311, 59.0], [334.796509, 31.0], [335.397308, 22.0], [343.152313, 164.0], [351.236115, 58.0], [361.120514, 57.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-Glucosamine CollisionEnergy:102040 (delta mass: 371.3025 Da; putative annotation: N/A; putative formula: C21H41NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.385000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:21_0_M_Control_MYM_B9_Neg:scan:3130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353426", "EXTRACTSCAN": "31887", "SCANS": "31887", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-1900000000-d223a00d9e2bb5a75a80"}, "peaks": [[71.012199, 133.0], [72.584396, 24.0], [83.012398, 79.0], [89.022697, 287.0], [89.926201, 28.0], [100.038696, 999.0], [100.132698, 30.0], [101.022697, 780.0], [101.029404, 39.0], [119.033401, 917.0], [121.575401, 28.0], [140.192307, 29.0], [142.049301, 60.0], [160.059998, 59.0], [172.370499, 28.0], [220.081802, 56.0], [238.558899, 27.0], [324.290985, 49.0], [461.955414, 30.0], [545.377686, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 298.1938 Da; putative annotation: N/A; putative formula: C13H26N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S57_neg_1:scan:2968", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353427", "EXTRACTSCAN": "31888", "SCANS": "31888", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a7i-9701300000-d21156f045a8e58bab3e"}, "peaks": [[57.0336, 370.0], [59.012901, 539.0], [71.012901, 151.0], [71.049103, 179.0], [72.992104, 204.0], [73.028503, 224.0], [79.956299, 186.0], [80.964302, 316.0], [83.049103, 182.0], [85.028297, 186.0], [85.064796, 158.0], [87.007797, 193.0], [87.044098, 193.0], [95.049301, 138.0], [96.959, 337.0], [97.028297, 133.0], [97.064796, 224.0], [99.044098, 182.0], [109.064903, 248.0], [111.044197, 216.0], [111.080597, 136.0], [113.023804, 120.0], [116.927696, 139.0], [121.065002, 175.0], [123.044098, 142.0], [123.080597, 222.0], [125.059601, 166.0], [126.903999, 138.0], [135.080505, 148.0], [137.059998, 133.0], [137.096207, 199.0], [139.075806, 163.0], [149.096207, 134.0], [151.076004, 177.0], [153.091095, 154.0], [161.096603, 135.0], [163.111893, 129.0], [165.091599, 128.0], [179.1064, 115.0], [191.1073, 120.0], [203.1073, 118.0], [218.495102, 236.0], [315.193787, 114.0], [343.227814, 122.0], [369.243011, 185.0], [387.254608, 245.0], [413.270111, 202.0], [431.231201, 201.0], [431.281097, 372.0], [475.272003, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 88.0164 Da; putative annotation: N/A; putative formula: C3H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097039_n:scan:1123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353428", "EXTRACTSCAN": "31889", "SCANS": "31889", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-8954000000-6e040afd9264b3546b38"}, "peaks": [[59.012402, 609.0], [63.7136, 44.0], [67.808197, 48.0], [71.012199, 392.0], [71.798302, 49.0], [79.4776, 53.0], [85.027901, 52.0], [87.007103, 132.0], [88.396103, 53.0], [89.023003, 534.0], [95.360703, 53.0], [95.667603, 59.0], [101.023102, 96.0], [101.559998, 55.0], [113.023102, 57.0], [115.332497, 62.0], [121.027901, 78.0], [138.6642, 54.0], [142.787903, 52.0], [153.018204, 88.0], [153.054901, 58.0], [160.051605, 60.0], [166.026306, 223.0], [173.061096, 66.0], [179.033295, 52.0], [181.049698, 999.0], [190.063202, 78.0], [197.045395, 114.0], [203.034805, 69.0], [205.086594, 191.0], [217.050797, 110.0], [218.0578, 323.0], [233.081696, 681.0], [355.083893, 90.0], [370.105804, 122.0], [385.129791, 733.0], [389.159302, 236.0], [415.139893, 89.0], [565.193176, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-(Difluoromethoxy)-1H-indole-2-carboxylic acid (delta mass: 107.0773 Da; putative annotation: N/A; putative formula: C7H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T38_Final:scan:10332", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353429", "EXTRACTSCAN": "31890", "SCANS": "31890", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0590000000-6808342248d412cd6548"}, "peaks": [[55.9888, 13.0], [56.872601, 16.0], [61.987701, 34.0], [74.873596, 17.0], [79.936203, 18.0], [91.913696, 19.0], [101.024399, 18.0], [105.0345, 20.0], [106.0662, 142.0], [107.069504, 19.0], [112.985703, 90.0], [120.045502, 33.0], [120.892502, 17.0], [122.061203, 162.0], [124.306602, 15.0], [132.045395, 69.0], [138.056107, 166.0], [139.059494, 28.0], [150.056, 35.0], [178.319107, 16.0], [201.184692, 17.0], [215.1194, 21.0], [217.074493, 29.0], [231.791794, 16.0], [233.009003, 28.0], [241.097794, 36.0], [275.726715, 17.0], [276.769012, 17.0], [287.070099, 20.0], [289.119385, 999.0], [289.144012, 24.0], [290.122711, 169.0], [296.169403, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 876.4487 Da; putative annotation: N/A; putative formula: C56H52N12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1217.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:4235", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353430", "EXTRACTSCAN": "31891", "SCANS": "31891", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-2901000000-bc07ba0fc0f0b16c1737"}, "peaks": [[85.028397, 90.0], [89.0233, 171.0], [92.295097, 45.0], [95.012604, 76.0], [101.0233, 216.0], [112.984596, 999.0], [112.993599, 52.0], [113.023399, 520.0], [119.033897, 59.0], [124.015503, 54.0], [125.023499, 47.0], [126.903999, 119.0], [139.673904, 46.0], [141.017395, 56.0], [143.034195, 68.0], [161.044998, 621.0], [181.755493, 40.0], [243.046997, 52.0], [303.158691, 160.0], [323.098389, 77.0], [345.080505, 57.0], [359.19101, 43.0], [396.806091, 41.0], [657.385193, 51.0], [881.481628, 51.0], [899.497681, 209.0], [941.501282, 64.0], [985.522217, 47.0], [1043.547119, 151.0], [1061.544312, 96.0], [1065.517944, 61.0], [1083.52356, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 510.0589 Da; putative annotation: N/A; putative formula: C21H22N2O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:677_SFG-GM_n:scan:3172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353431", "EXTRACTSCAN": "31892", "SCANS": "31892", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-4910500000-f2b93565f86dd09f2b09"}, "peaks": [[83.012802, 62.0], [85.028603, 94.0], [87.0075, 37.0], [89.017097, 26.0], [89.023499, 999.0], [89.0299, 28.0], [90.026802, 49.0], [95.012703, 63.0], [99.008202, 25.0], [100.932404, 49.0], [101.023499, 896.0], [101.031097, 41.0], [101.992599, 21.0], [102.027199, 47.0], [113.015404, 37.0], [113.023499, 481.0], [114.0271, 39.0], [115.919601, 30.0], [119.033997, 534.0], [120.037697, 40.0], [126.978798, 20.0], [131.034302, 42.0], [143.033905, 83.0], [149.044998, 22.0], [158.975006, 34.0], [161.0448, 56.0], [179.055695, 55.0], [181.158798, 34.0], [198.185593, 79.0], [199.169403, 114.0], [200.173798, 27.0], [224.201401, 245.0], [225.205704, 42.0], [237.222107, 81.0], [240.196106, 77.0], [241.2005, 24.0], [263.237488, 76.0], [295.015015, 21.0], [305.034088, 45.0], [432.418213, 31.0], [433.423401, 43.0], [449.413513, 21.0], [450.425415, 58.0], [451.433411, 28.0], [480.366699, 43.0], [480.4422, 673.0], [481.364105, 31.0], [481.444885, 681.0], [490.574585, 24.0], [643.491882, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-({4-[methyl(methylsulfonyl)amino]phenoxy}methyl)hydroquinolin-2-one CollisionEnergy:205060 (delta mass: 98.0005 Da; putative annotation: N/A; putative formula: C4H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_504:scan:6555", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353432", "EXTRACTSCAN": "31893", "SCANS": "31893", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-9020000000-0972634ef46f95c5645b"}, "peaks": [[60.594799, 85.0], [63.961899, 999.0], [64.485298, 73.0], [65.503197, 81.0], [65.865997, 73.0], [66.617996, 95.0], [69.034103, 221.0], [78.985603, 795.0], [96.994102, 73.0], [115.499496, 77.0], [163.1922, 71.0], [221.105392, 96.0], [223.087708, 184.0], [232.216599, 85.0], [277.097504, 337.0], [384.980011, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 126.0589 Da; putative annotation: N/A; putative formula: C9H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353433", "EXTRACTSCAN": "31894", "SCANS": "31894", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9628000000-6703622d86b36968a766"}, "peaks": [[57.033699, 132.0], [59.013, 242.0], [69.033798, 96.0], [71.013, 165.0], [72.992203, 236.0], [73.028603, 233.0], [75.007698, 208.0], [81.033798, 81.0], [83.0494, 112.0], [85.028503, 230.0], [87.007896, 255.0], [87.044098, 187.0], [89.023598, 104.0], [95.049103, 90.0], [97.028503, 226.0], [99.044197, 139.0], [101.023399, 214.0], [103.002602, 96.0], [109.065102, 86.0], [111.044502, 149.0], [113.023598, 144.0], [113.060204, 108.0], [115.039299, 88.0], [121.065498, 79.0], [123.044403, 108.0], [123.080704, 76.0], [124.039299, 84.0], [125.023697, 73.0], [125.060097, 90.0], [127.0392, 91.0], [129.054794, 113.0], [137.059906, 111.0], [141.054794, 88.0], [143.034393, 76.0], [151.075806, 81.0], [220.266693, 202.0], [220.294098, 158.0], [244.098099, 145.0], [287.102814, 128.0], [301.119202, 172.0], [317.1138, 102.0], [319.130493, 238.0], [325.131409, 136.0], [327.108887, 132.0], [327.14801, 127.0], [331.097504, 82.0], [345.111786, 95.0], [345.156006, 77.0], [363.115906, 999.0], [363.163605, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 47.0454 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "240.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D189_NEG:scan:2339", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353434", "EXTRACTSCAN": "31895", "SCANS": "31895", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-8900000000-4435d7ebf016445924fc"}, "peaks": [[71.013199, 999.0], [71.5382, 187.0], [71.9841, 181.0], [72.016502, 671.0], [77.595497, 184.0], [77.676399, 157.0], [80.439796, 240.0], [81.892403, 162.0], [85.0289, 248.0], [89.023598, 786.0], [90.027, 443.0], [93.117203, 179.0], [97.994797, 156.0], [100.490601, 217.0], [101.023598, 744.0], [102.026901, 542.0], [105.645103, 194.0], [113.023697, 361.0], [114.027, 456.0], [119.033997, 277.0], [120.037102, 282.0], [126.053299, 211.0], [139.172607, 214.0], [148.774902, 226.0], [148.797607, 241.0], [148.809296, 210.0], [158.283997, 169.0], [180.768097, 189.0], [182.1698, 192.0], [193.035294, 175.0], [229.246902, 218.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 334.1439 Da; putative annotation: N/A; putative formula: C12H18N10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230809_NEG_B1:scan:3147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353435", "EXTRACTSCAN": "31896", "SCANS": "31896", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7333900000-f4cdf5ff32f3345cd7d1"}, "peaks": [[51.906502, 73.0], [57.034801, 84.0], [59.014099, 171.0], [71.050598, 53.0], [72.9935, 90.0], [73.0299, 87.0], [78.919197, 75.0], [83.050598, 430.0], [84.053802, 86.0], [85.029999, 50.0], [87.009102, 94.0], [87.0457, 55.0], [95.050697, 54.0], [97.0299, 52.0], [97.066498, 50.0], [113.025299, 65.0], [115.0411, 61.0], [116.929604, 58.0], [125.0616, 59.0], [127.040604, 96.0], [130.088501, 68.0], [135.082306, 47.0], [137.061401, 49.0], [149.061798, 49.0], [161.097702, 50.0], [175.113403, 46.0], [205.124298, 50.0], [215.144897, 51.0], [229.161194, 62.0], [231.140106, 61.0], [240.124298, 58.0], [241.127701, 65.0], [243.174698, 47.0], [247.171097, 64.0], [255.176605, 52.0], [273.151215, 81.0], [273.187408, 67.0], [291.197906, 56.0], [317.176788, 124.0], [317.2146, 46.0], [335.188202, 85.0], [354.211212, 86.0], [357.263092, 88.0], [361.162689, 153.0], [379.174713, 175.0], [405.147705, 176.0], [423.160614, 223.0], [449.135498, 117.0], [467.156586, 999.0], [467.300293, 307.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 276.027 Da; putative annotation: N/A; putative formula: C13H8O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "455.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T32_Pre:scan:6980", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353436", "EXTRACTSCAN": "31897", "SCANS": "31897", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4952100000-c8d1edd462ae97c355c9"}, "peaks": [[50.217499, 52.0], [59.013199, 210.0], [63.6698, 72.0], [64.230698, 61.0], [65.789497, 68.0], [70.424599, 75.0], [71.013298, 197.0], [72.566803, 61.0], [78.598297, 62.0], [80.9842, 68.0], [89.0242, 409.0], [91.913399, 245.0], [101.024399, 557.0], [101.060799, 152.0], [110.107002, 77.0], [112.864502, 81.0], [113.024696, 131.0], [115.0401, 114.0], [117.056, 107.0], [122.523903, 75.0], [125.024597, 161.0], [125.950401, 66.0], [126.566704, 65.0], [128.035507, 111.0], [161.024597, 84.0], [161.082001, 999.0], [163.040298, 97.0], [169.014404, 222.0], [191.035202, 148.0], [225.765793, 94.0], [235.024796, 82.0], [247.025101, 224.0], [248.028793, 276.0], [249.040604, 123.0], [259.996307, 254.0], [261.004211, 532.0], [273.004486, 75.0], [274.007904, 213.0], [275.020203, 133.0], [293.125092, 92.0], [335.040985, 332.0], [395.061493, 445.0], [396.066193, 188.0], [413.014893, 303.0], [418.764099, 78.0], [435.257385, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Benz[g]indole-2-carboxylic acid (delta mass: 101.1131 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084716:UDN_Project08_P1_A_48739667-ecf3-4151-add8-0ff94a665b53_L_012_NEG_12Dec17_Brandi-WCSH5813:scan:547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353437", "EXTRACTSCAN": "31898", "SCANS": "31898", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0190000000-093b6fad97e25bcfdff4"}, "peaks": [[157.054001, 182.0], [183.615997, 137.0], [210.057999, 115.0], [228.078506, 190.0], [267.163788, 999.0], [268.977814, 107.0], [275.211609, 89.0], [282.150391, 315.0], [293.188385, 427.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 916.4961 Da; putative annotation: N/A; putative formula: C50H64N10O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1077.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_GC11_01_8422:scan:432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353438", "EXTRACTSCAN": "31899", "SCANS": "31899", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-9620000000-fb05bd2010cc94e8847e"}, "peaks": [[71.014503, 163.0], [85.030197, 31.0], [85.998596, 53.0], [87.013298, 44.0], [97.025398, 88.0], [101.022499, 133.0], [106.351402, 23.0], [113.022797, 661.0], [115.040802, 44.0], [125.022003, 61.0], [131.032806, 68.0], [143.0298, 87.0], [157.013397, 55.0], [161.045197, 156.0], [175.036301, 80.0], [181.054001, 45.0], [217.068802, 433.0], [218.075195, 27.0], [235.081497, 97.0], [247.085007, 31.0], [277.093811, 26.0], [293.081696, 23.0], [301.179688, 23.0], [316.885986, 23.0], [321.572113, 40.0], [333.200714, 21.0], [386.999695, 31.0], [391.997986, 30.0], [439.143707, 46.0], [457.169189, 52.0], [591.347778, 111.0], [592.368225, 21.0], [592.522522, 18.0], [687.368591, 23.0], [693.397888, 30.0], [694.433289, 38.0], [735.378418, 17.0], [753.398682, 68.0], [804.770691, 12.0], [867.465576, 17.0], [885.405884, 31.0], [885.453308, 43.0], [961.479126, 20.0], [1016.718201, 24.0], [1028.820679, 13.0], [1030.570679, 27.0], [1031.518066, 999.0], [1032.511475, 414.0], [1032.590576, 27.0], [1033.503906, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 334.1058 Da; putative annotation: N/A; putative formula: C20H19N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097007_n:scan:745", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353439", "EXTRACTSCAN": "31900", "SCANS": "31900", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059b-9310000000-ea989404b40c24f2a2a5"}, "peaks": [[56.742802, 167.0], [59.012299, 986.0], [60.2556, 148.0], [62.589199, 166.0], [66.965797, 191.0], [67.736397, 203.0], [69.546898, 182.0], [71.012199, 890.0], [71.015503, 166.0], [81.033203, 192.0], [85.338097, 173.0], [89.022697, 837.0], [93.844101, 194.0], [97.999496, 999.0], [99.007301, 272.0], [101.023003, 447.0], [113.022797, 227.0], [125.023003, 312.0], [131.069794, 200.0], [168.042404, 250.0], [176.453201, 192.0], [180.854095, 234.0], [193.0784, 193.0], [233.066101, 203.0], [238.5186, 241.0], [262.121185, 265.0], [293.088898, 409.0], [343.911499, 193.0], [409.995605, 229.0], [545.191528, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Leu-Phe (delta mass: 42.0108 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample5_1295_SN_1LNEG:scan:2474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353440", "EXTRACTSCAN": "31901", "SCANS": "31901", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-047i-0921000000-eb3e74d5eda1cae658bc"}, "peaks": [[58.028801, 52.0], [59.012798, 76.0], [70.028702, 18.0], [72.008003, 40.0], [91.054298, 143.0], [118.0653, 16.0], [126.091301, 24.0], [128.070602, 27.0], [129.102402, 732.0], [130.032303, 20.0], [146.081604, 18.0], [147.044296, 326.0], [147.080307, 13.0], [153.1026, 78.0], [154.086502, 160.0], [164.070999, 999.0], [171.113205, 881.0], [183.112793, 19.0], [187.112198, 13.0], [216.138199, 19.0], [220.582306, 19.0], [231.066605, 10.0], [231.102402, 10.0], [231.139297, 28.0], [233.165802, 776.0], [233.185898, 13.0], [257.155487, 10.0], [275.092407, 20.0], [275.128601, 40.0], [275.175903, 81.0], [277.12439, 15.0], [277.155609, 51.0], [319.082092, 15.0], [319.121185, 40.0], [319.165588, 636.0], [319.211212, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 282.1259 Da; putative annotation: N/A; putative formula: C18H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:2541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353441", "EXTRACTSCAN": "31902", "SCANS": "31902", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c0-9333200000-f3250b3cba9a2a3dc9cd"}, "peaks": [[57.0336, 338.0], [59.012798, 491.0], [71.012802, 205.0], [72.992203, 205.0], [73.028397, 999.0], [78.958, 809.0], [79.956398, 430.0], [80.964302, 818.0], [85.028397, 322.0], [87.007797, 227.0], [95.049103, 184.0], [96.968399, 169.0], [97.028603, 173.0], [99.007599, 266.0], [99.043701, 236.0], [101.0233, 291.0], [111.008102, 228.0], [111.044296, 186.0], [113.0597, 163.0], [121.064903, 165.0], [123.044296, 238.0], [125.023598, 269.0], [137.059906, 260.0], [139.038895, 153.0], [147.080597, 177.0], [149.059692, 175.0], [161.059402, 152.0], [220.9272, 492.0], [243.101501, 171.0], [255.140198, 173.0], [269.11911, 269.0], [269.154114, 178.0], [271.135193, 180.0], [285.1492, 155.0], [287.161987, 151.0], [295.134705, 157.0], [299.1297, 180.0], [313.145111, 345.0], [313.18161, 199.0], [325.1474, 162.0], [327.159607, 156.0], [329.139587, 240.0], [357.134613, 340.0], [357.174103, 306.0], [359.153809, 196.0], [369.094696, 177.0], [401.115509, 167.0], [433.140198, 206.0], [433.194214, 367.0], [477.178711, 821.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 298.1208 Da; putative annotation: N/A; putative formula: C18H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353442", "EXTRACTSCAN": "31903", "SCANS": "31903", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fu-7910200000-4264f91e981f13d2cddb"}, "peaks": [[57.0336, 236.0], [59.012901, 462.0], [69.033798, 125.0], [71.013298, 155.0], [72.992203, 386.0], [73.028503, 479.0], [75.007797, 240.0], [83.049103, 128.0], [85.028503, 201.0], [87.007896, 333.0], [93.033203, 107.0], [97.028603, 290.0], [99.007698, 145.0], [99.043999, 115.0], [101.023598, 160.0], [107.0495, 124.0], [109.029198, 161.0], [111.007896, 164.0], [111.044296, 188.0], [113.023804, 167.0], [115.0392, 172.0], [115.920197, 137.0], [116.927696, 241.0], [121.065498, 135.0], [123.044296, 204.0], [124.039299, 115.0], [125.023804, 153.0], [127.039001, 151.0], [137.060303, 163.0], [139.039505, 173.0], [149.060303, 124.0], [151.076706, 171.0], [163.076508, 157.0], [165.055206, 193.0], [173.060196, 103.0], [175.076401, 127.0], [179.070404, 109.0], [187.076904, 114.0], [189.091705, 118.0], [194.043793, 117.0], [201.090698, 148.0], [225.919998, 107.0], [225.942093, 135.0], [297.11731, 127.0], [311.127899, 132.0], [329.144012, 109.0], [345.134186, 104.0], [417.165314, 153.0], [461.156097, 160.0], [493.172913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 336.2308 Da; putative annotation: N/A; putative formula: C20H32O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.266000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:5506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353443", "EXTRACTSCAN": "31904", "SCANS": "31904", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9300030000-620d9afb325cb316d252"}, "peaks": [[59.012501, 222.0], [71.012398, 426.0], [71.640198, 117.0], [72.112099, 120.0], [72.991798, 179.0], [75.007401, 432.0], [77.6866, 132.0], [85.028, 711.0], [87.007797, 157.0], [89.022797, 199.0], [99.0075, 161.0], [113.023102, 425.0], [115.039001, 164.0], [117.713799, 129.0], [143.909698, 124.0], [158.300797, 133.0], [353.233612, 188.0], [529.265503, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 586.9646 Da; putative annotation: N/A; putative formula: C10H17N5O16P4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "780.000000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDIA3_1_C18neg:scan:4191", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353444", "EXTRACTSCAN": "31905", "SCANS": "31905", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2911000000-2f4cdac3867c067e5a9d"}, "peaks": [[71.012497, 193.0], [72.991798, 91.0], [75.007401, 94.0], [79.956001, 128.0], [85.028099, 275.0], [87.007401, 157.0], [89.023003, 68.0], [93.033203, 50.0], [95.012398, 80.0], [96.958702, 68.0], [99.0075, 110.0], [103.002296, 60.0], [113.023102, 506.0], [123.043999, 161.0], [125.023201, 76.0], [134.036102, 558.0], [135.0448, 117.0], [145.060898, 57.0], [149.059692, 123.0], [150.031097, 77.0], [151.039001, 173.0], [159.029007, 69.0], [161.023499, 90.0], [163.039001, 58.0], [165.054596, 50.0], [173.0448, 162.0], [175.024002, 97.0], [177.054794, 71.0], [179.034195, 96.0], [191.034607, 65.0], [191.055405, 236.0], [193.035599, 52.0], [193.049896, 999.0], [194.053497, 113.0], [200.008896, 67.0], [203.001297, 136.0], [205.049896, 49.0], [206.997192, 73.0], [207.065598, 53.0], [209.081604, 56.0], [215.0327, 71.0], [297.004913, 57.0], [333.059906, 60.0], [335.076691, 62.0], [349.053894, 172.0], [367.102997, 145.0], [375.070099, 102.0], [383.044006, 87.0], [389.085693, 161.0], [407.096405, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 294.1252 Da; putative annotation: N/A; putative formula: C11H22N2O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P6_A6:scan:957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353445", "EXTRACTSCAN": "31906", "SCANS": "31906", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0699-9523200000-c409464805be9911ab31"}, "peaks": [[54.8979, 107.0], [59.013302, 873.0], [61.390701, 114.0], [63.261501, 91.0], [71.013298, 473.0], [83.267799, 138.0], [89.024002, 760.0], [101.0242, 474.0], [113.024498, 255.0], [119.035004, 205.0], [126.634697, 112.0], [149.060898, 275.0], [193.078094, 126.0], [227.071701, 488.0], [297.149902, 197.0], [315.161499, 999.0], [443.419098, 132.0], [477.214111, 681.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 148.0734 Da; putative annotation: N/A; putative formula: C6H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:8035", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353446", "EXTRACTSCAN": "31907", "SCANS": "31907", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-6917000000-2ca55cb4ceb78e4deba2"}, "peaks": [[51.8162, 41.0], [59.013199, 325.0], [60.479301, 52.0], [65.353203, 54.0], [71.013298, 256.0], [73.0448, 65.0], [78.813599, 61.0], [82.438103, 52.0], [83.050003, 56.0], [85.028999, 67.0], [89.024101, 278.0], [91.912399, 91.0], [91.914703, 99.0], [94.625603, 64.0], [101.0242, 67.0], [117.8228, 66.0], [119.050301, 65.0], [123.008797, 185.0], [125.024399, 250.0], [126.401703, 57.0], [151.003403, 70.0], [156.092102, 65.0], [160.0504, 68.0], [161.060898, 84.0], [164.037506, 70.0], [166.998703, 69.0], [169.014206, 999.0], [174.325806, 67.0], [187.076294, 70.0], [190.026093, 60.0], [203.071701, 89.0], [225.5905, 67.0], [249.039001, 62.0], [275.020599, 71.0], [300.998688, 209.0], [311.129211, 149.0], [313.108704, 63.0], [325.10849, 172.0], [341.139313, 150.0], [344.126892, 93.0], [345.128906, 92.0], [355.831085, 65.0], [359.149689, 709.0], [360.153503, 246.0], [491.191589, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)-6-hydroxyheptan-3-one (delta mass: 196.0204 Da; putative annotation: N/A; putative formula: C2N10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D005d0:scan:1329", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353447", "EXTRACTSCAN": "31908", "SCANS": "31908", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03e9-1913000000-6e9a4c3a9dbcf93a61a8"}, "peaks": [[50.493801, 31.0], [59.012299, 37.0], [66.257797, 34.0], [71.721397, 38.0], [77.552696, 45.0], [80.032898, 42.0], [83.048798, 73.0], [96.871902, 40.0], [96.9589, 129.0], [102.269096, 48.0], [106.485298, 38.0], [109.028397, 154.0], [121.028198, 182.0], [121.499802, 40.0], [133.173203, 39.0], [135.044006, 152.0], [136.501099, 39.0], [147.044403, 357.0], [153.001495, 55.0], [165.041199, 452.0], [165.054703, 118.0], [167.016907, 131.0], [177.055496, 82.0], [179.070602, 83.0], [180.012405, 321.0], [181.015396, 130.0], [182.027603, 187.0], [183.030197, 46.0], [197.027206, 105.0], [205.086899, 178.0], [211.042801, 88.0], [213.021805, 59.0], [239.074905, 54.0], [361.111786, 999.0], [362.114685, 70.0], [377.107788, 152.0], [417.436188, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-L-Fucose 1-phosphate (delta mass: 132.0792 Da; putative annotation: N/A; putative formula: C6H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_21a_NEG:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353448", "EXTRACTSCAN": "31909", "SCANS": "31909", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-9313000000-61d96e7c0c71a4b74d97"}, "peaks": [[54.239201, 50.0], [66.875603, 66.0], [71.012604, 95.0], [72.991997, 64.0], [78.917801, 122.0], [78.958099, 308.0], [80.915604, 101.0], [80.964104, 239.0], [87.007797, 392.0], [89.023201, 89.0], [96.9589, 999.0], [96.968803, 94.0], [98.060097, 100.0], [100.0392, 130.0], [108.044197, 136.0], [113.023102, 92.0], [126.054497, 89.0], [126.903702, 122.0], [128.0345, 76.0], [138.969604, 76.0], [142.158005, 57.0], [145.357803, 55.0], [152.984802, 80.0], [158.991501, 61.0], [216.387695, 63.0], [219.204102, 393.0], [225.007797, 91.0], [375.057587, 896.0], [375.275513, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 137.7981 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.823000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D170_NEG:scan:1547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353449", "EXTRACTSCAN": "31910", "SCANS": "31910", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-4901000000-d0593a91839a8d3f3c3c"}, "peaks": [[50.548302, 29.0], [51.8904, 28.0], [64.808098, 27.0], [71.0131, 121.0], [75.008202, 241.0], [80.808403, 28.0], [85.028999, 432.0], [87.008003, 119.0], [89.023598, 85.0], [95.013298, 144.0], [99.008202, 234.0], [101.394798, 27.0], [103.0028, 39.0], [108.382004, 27.0], [113.0196, 35.0], [113.023697, 579.0], [114.026802, 41.0], [115.002998, 52.0], [117.018501, 58.0], [126.904297, 999.0], [129.018402, 56.0], [133.135895, 30.0], [134.059692, 34.0], [136.070297, 49.0], [136.076004, 879.0], [136.329407, 26.0], [137.078995, 81.0], [148.205902, 25.0], [159.639603, 35.0], [175.023605, 59.0], [217.141907, 29.0], [230.653397, 27.0], [243.2332, 28.0], [266.733887, 25.0], [291.230804, 28.0], [312.1073, 318.0], [313.110504, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 1-phosphate (delta mass: 155.0214 Da; putative annotation: N/A; putative formula: C6H5NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "384.033000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_QCMix_Neg_MS2:scan:305", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353450", "EXTRACTSCAN": "31911", "SCANS": "31911", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-5429000000-5cd42f20cf8989f20710"}, "peaks": [[67.373199, 13.0], [78.778397, 12.0], [78.958603, 691.0], [91.301201, 12.0], [96.968903, 43.0], [102.252602, 11.0], [108.256897, 12.0], [133.015198, 31.0], [138.979706, 51.0], [150.041702, 477.0], [172.317902, 13.0], [178.269897, 25.0], [178.279007, 26.0], [179.550705, 11.0], [192.990005, 51.0], [197.873001, 18.0], [211.000504, 97.0], [215.884506, 13.0], [222.188599, 11.0], [243.877396, 27.0], [249.796097, 13.0], [250.7948, 13.0], [251.989304, 33.0], [266.794495, 15.0], [282.083405, 126.0], [366.021393, 298.0], [367.025513, 16.0], [384.031891, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-D-GLUCOSAMINE (delta mass: 43.9717 Da; putative annotation: N/A; putative formula: CS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "264.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_PTJ0183_3:scan:4278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353451", "EXTRACTSCAN": "31912", "SCANS": "31912", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059l-4910000000-45772649f7ce6aa129d0"}, "peaks": [[59.0126, 784.0], [70.028603, 50.0], [71.012604, 325.0], [72.991898, 74.0], [75.007401, 100.0], [86.023399, 120.0], [87.007301, 66.0], [89.020302, 76.0], [89.023102, 792.0], [90.736099, 48.0], [96.044098, 368.0], [98.0233, 92.0], [100.0028, 104.0], [100.039001, 181.0], [101.023102, 169.0], [103.002296, 205.0], [105.017998, 288.0], [110.023598, 79.0], [112.039101, 158.0], [112.058296, 50.0], [112.984398, 204.0], [116.033997, 73.0], [118.049698, 200.0], [124.039101, 84.0], [127.002296, 59.0], [129.018097, 104.0], [130.013199, 189.0], [130.049805, 500.0], [132.0289, 92.0], [132.065308, 62.0], [138.018402, 98.0], [140.034103, 47.0], [142.049896, 999.0], [142.997299, 148.0], [144.0289, 80.0], [145.013199, 277.0], [152.903, 151.0], [156.065506, 79.0], [160.023697, 72.0], [160.060303, 265.0], [163.023193, 117.0], [174.039902, 583.0], [184.060394, 68.0], [186.076096, 317.0], [191.080795, 47.0], [196.893402, 140.0], [204.050903, 333.0], [220.081497, 122.0], [264.054291, 410.0], [264.071899, 208.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 57.8225 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.879000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A5M_Neg_MS2_rep2:scan:453", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353452", "EXTRACTSCAN": "31913", "SCANS": "31913", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9730000000-e39198fba26c7fcd84ab"}, "peaks": [[57.0336, 76.0], [59.012901, 590.0], [71.012901, 289.0], [72.992104, 302.0], [73.028603, 202.0], [75.007797, 110.0], [78.958099, 146.0], [79.956398, 614.0], [80.964203, 425.0], [83.012901, 103.0], [85.028603, 329.0], [87.007797, 718.0], [87.9244, 363.0], [89.023598, 352.0], [96.959297, 155.0], [97.028503, 113.0], [99.008003, 104.0], [99.044098, 82.0], [99.925003, 174.0], [100.039497, 169.0], [101.023399, 251.0], [101.0429, 100.0], [102.947998, 123.0], [103.919296, 999.0], [109.028603, 94.0], [111.044403, 84.0], [113.0233, 373.0], [115.919998, 134.0], [116.927902, 182.0], [117.0186, 127.0], [123.945801, 98.0], [125.023697, 89.0], [126.018997, 77.0], [127.039597, 84.0], [129.0186, 175.0], [143.034302, 88.0], [146.938202, 379.0], [150.055496, 98.0], [161.045105, 104.0], [176.057404, 87.0], [190.927902, 115.0], [192.052399, 422.0], [193.071503, 80.0], [210.776596, 108.0], [235.046402, 85.0], [235.082703, 152.0], [237.007507, 796.0], [237.062103, 374.0], [237.087402, 85.0], [237.098694, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 258.126 Da; putative annotation: N/A; putative formula: C9H18N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "435.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_105:scan:3232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353453", "EXTRACTSCAN": "31914", "SCANS": "31914", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9600000000-a64e2751703085bf37c4"}, "peaks": [[57.033798, 630.0], [59.0131, 999.0], [63.852901, 111.0], [69.033798, 134.0], [71.013298, 154.0], [71.0495, 215.0], [72.991997, 369.0], [73.028603, 552.0], [79.692902, 108.0], [80.964203, 158.0], [81.033798, 130.0], [83.049301, 218.0], [85.0289, 241.0], [87.007599, 453.0], [87.044403, 220.0], [95.049202, 190.0], [96.959, 203.0], [97.028198, 217.0], [97.065102, 178.0], [99.044899, 298.0], [100.933197, 142.0], [109.064796, 239.0], [111.044601, 221.0], [113.023499, 166.0], [113.059898, 175.0], [116.927101, 482.0], [121.064903, 181.0], [123.080399, 259.0], [125.023499, 146.0], [125.059097, 222.0], [126.903999, 145.0], [127.038498, 191.0], [135.081497, 196.0], [137.060394, 132.0], [137.097504, 168.0], [139.075195, 132.0], [141.056107, 157.0], [151.075699, 140.0], [175.112198, 147.0], [177.089996, 140.0], [178.292892, 221.0], [189.091797, 127.0], [189.127197, 174.0], [193.085907, 142.0], [201.086594, 136.0], [257.122314, 120.0], [347.192993, 126.0], [391.1987, 207.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 135.0459 Da; putative annotation: N/A; putative formula: C3H9N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL4_neg-rf:scan:1862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353454", "EXTRACTSCAN": "31915", "SCANS": "31915", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-2890000000-0b59ee52475249189f01"}, "peaks": [[59.012001, 196.0], [71.020203, 98.0], [75.000702, 98.0], [77.039703, 196.0], [79.953201, 98.0], [82.992599, 98.0], [87.043098, 196.0], [94.981201, 98.0], [106.037498, 489.0], [107.042801, 489.0], [108.0382, 98.0], [109.029404, 98.0], [121.029602, 98.0], [123.007401, 98.0], [127.106102, 98.0], [134.067596, 98.0], [135.021194, 98.0], [136.073303, 196.0], [137.057098, 98.0], [141.092697, 98.0], [148.042404, 98.0], [149.013504, 98.0], [151.067307, 98.0], [152.996002, 98.0], [159.025497, 98.0], [161.050507, 98.0], [164.989197, 98.0], [165.090302, 98.0], [167.057205, 98.0], [169.063095, 98.0], [171.103104, 98.0], [179.059799, 98.0], [184.0495, 196.0], [185.042297, 98.0], [195.050293, 98.0], [197.067398, 196.0], [211.125793, 98.0], [215.0009, 98.0], [223.167496, 98.0], [227.021896, 98.0], [241.003296, 98.0], [241.121201, 293.0], [243.124298, 815.0], [251.103897, 98.0], [252.484406, 98.0], [257.037994, 98.0], [269.104797, 587.0], [269.213196, 196.0], [285.209808, 196.0], [287.221191, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 2.0313 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_103:scan:1565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353455", "EXTRACTSCAN": "31916", "SCANS": "31916", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-6910000000-fd0b3edf63008fbe104e"}, "peaks": [[57.033699, 836.0], [57.039398, 226.0], [59.012699, 999.0], [71.012604, 239.0], [71.048698, 202.0], [72.992104, 985.0], [73.028801, 373.0], [83.0495, 402.0], [85.028, 485.0], [87.0075, 885.0], [87.044197, 268.0], [95.0495, 180.0], [97.028198, 420.0], [97.064796, 255.0], [99.043701, 308.0], [107.048203, 221.0], [109.0644, 318.0], [111.044502, 311.0], [112.038597, 196.0], [113.0243, 371.0], [115.001999, 213.0], [121.063698, 487.0], [123.043503, 345.0], [123.081001, 327.0], [125.0252, 197.0], [125.059402, 289.0], [127.036697, 180.0], [133.101593, 256.0], [135.0802, 636.0], [137.059006, 470.0], [137.096298, 253.0], [139.039093, 212.0], [139.0755, 188.0], [149.059601, 231.0], [149.096405, 286.0], [153.054199, 217.0], [161.094696, 189.0], [163.075699, 414.0], [165.054993, 195.0], [165.088806, 218.0], [167.071396, 230.0], [175.076202, 211.0], [177.089706, 487.0], [177.123703, 293.0], [179.070007, 266.0], [191.073303, 198.0], [193.086899, 262.0], [203.106598, 595.0], [221.115906, 530.0], [369.069092, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 360.0851 Da; putative annotation: N/A; putative formula: C10H22N2O8P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_2:scan:1487", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353456", "EXTRACTSCAN": "31917", "SCANS": "31917", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9820110000-77e7fc2a20c5c927397b"}, "peaks": [[57.0336, 276.0], [59.013, 393.0], [69.033798, 189.0], [71.012802, 285.0], [72.992104, 241.0], [73.028397, 650.0], [78.958298, 310.0], [79.956596, 445.0], [80.964401, 563.0], [81.033798, 176.0], [85.028603, 380.0], [87.007599, 237.0], [87.044403, 229.0], [89.078697, 131.0], [95.049103, 145.0], [97.0289, 200.0], [99.007797, 305.0], [101.023598, 243.0], [107.0495, 152.0], [110.974899, 293.0], [111.007698, 244.0], [111.044403, 277.0], [112.039497, 179.0], [113.023499, 268.0], [113.059303, 159.0], [115.919296, 262.0], [116.927597, 535.0], [125.060097, 176.0], [135.0811, 145.0], [137.059006, 185.0], [143.188599, 158.0], [145.050598, 146.0], [145.077896, 143.0], [149.060593, 323.0], [151.074997, 166.0], [163.076401, 256.0], [165.054901, 251.0], [169.708298, 131.0], [182.047699, 143.0], [219.570694, 999.0], [227.071503, 145.0], [231.954498, 135.0], [239.106995, 205.0], [297.149597, 189.0], [303.159607, 165.0], [341.145294, 138.0], [417.160095, 154.0], [447.1362, 182.0], [479.156799, 278.0], [523.15448, 837.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cotarnine Chloride (delta mass: 114.6456 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.715000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:22-01458_NEG:scan:731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353457", "EXTRACTSCAN": "31918", "SCANS": "31918", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-9521000000-3844c83ea56e84972d20"}, "peaks": [[57.898201, 117.0], [66.356796, 92.0], [76.613197, 88.0], [80.6371, 99.0], [92.928001, 852.0], [94.925102, 999.0], [95.596703, 106.0], [98.021896, 97.0], [113.644897, 101.0], [137.664398, 120.0], [150.886597, 412.0], [152.883698, 701.0], [154.880905, 172.0], [161.121002, 91.0], [202.766495, 92.0], [209.436203, 253.0], [210.842407, 191.0], [212.839096, 125.0], [254.737106, 117.0], [301.130798, 210.0], [335.895203, 98.0], [382.483887, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 420.1428 Da; putative annotation: N/A; putative formula: C14H24N6O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_9:scan:3308", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353458", "EXTRACTSCAN": "31919", "SCANS": "31919", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9800000000-44889e2288c424cc763d"}, "peaks": [[55.017899, 179.0], [57.033501, 145.0], [59.012798, 312.0], [71.012802, 129.0], [72.992203, 234.0], [73.028503, 999.0], [75.007797, 179.0], [78.958, 196.0], [79.9561, 378.0], [80.964104, 650.0], [83.012901, 162.0], [83.049004, 120.0], [85.028198, 170.0], [87.007599, 265.0], [87.044098, 166.0], [97.028397, 201.0], [99.007896, 338.0], [99.044197, 213.0], [101.023399, 200.0], [111.007797, 186.0], [111.044197, 191.0], [113.023201, 286.0], [113.059998, 147.0], [115.919899, 182.0], [116.927597, 314.0], [121.0653, 118.0], [123.044098, 178.0], [123.080498, 135.0], [125.023201, 168.0], [125.060204, 216.0], [129.017899, 119.0], [135.044998, 143.0], [137.059799, 252.0], [139.039093, 160.0], [143.033905, 153.0], [147.080597, 140.0], [149.060196, 162.0], [151.075806, 143.0], [153.054703, 148.0], [161.058807, 132.0], [165.055496, 188.0], [165.0914, 123.0], [175.075699, 126.0], [177.090805, 152.0], [179.070694, 112.0], [187.075897, 119.0], [220.3022, 145.0], [220.328705, 284.0], [255.103699, 128.0], [581.196899, 397.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ala-His (delta mass: 27.9948 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "253.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-PRF:scan:379", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353459", "EXTRACTSCAN": "31920", "SCANS": "31920", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-3900000000-6ecf692f8b972239bc6d"}, "peaks": [[59.0126, 17.0], [67.0289, 29.0], [70.028603, 30.0], [72.991699, 38.0], [73.039398, 27.0], [74.023499, 36.0], [80.036598, 20.0], [81.044601, 214.0], [87.055099, 392.0], [88.039001, 22.0], [89.023102, 19.0], [91.800598, 15.0], [93.044601, 231.0], [95.974998, 28.0], [97.039497, 74.0], [98.023499, 159.0], [101.023201, 17.0], [108.055496, 33.0], [109.039703, 11.0], [110.023697, 22.0], [110.071198, 999.0], [113.034401, 24.0], [115.050201, 413.0], [116.034302, 50.0], [116.070396, 31.0], [127.050003, 24.0], [129.065598, 16.0], [131.081604, 53.0], [132.055603, 30.0], [134.035004, 32.0], [136.050507, 28.0], [137.034698, 63.0], [145.061096, 18.0], [146.071304, 106.0], [150.065994, 16.0], [154.061295, 995.0], [155.045593, 37.0], [164.082108, 22.0], [167.045105, 21.0], [167.092896, 92.0], [173.1035, 33.0], [181.108795, 338.0], [190.0616, 125.0], [192.113602, 11.0], [193.072403, 13.0], [207.088806, 51.0], [209.103806, 98.0], [209.139999, 20.0], [235.083298, 25.0], [253.094299, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 196.1278 Da; putative annotation: N/A; putative formula: C12H20S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:E2_swab_blank:scan:1093", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353460", "EXTRACTSCAN": "31921", "SCANS": "31921", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-6925000000-70e145e4bb3a1e3075fc"}, "peaks": [[57.033901, 96.0], [59.013199, 155.0], [71.0131, 132.0], [71.0494, 29.0], [73.028603, 152.0], [81.033699, 38.0], [83.013496, 38.0], [83.0494, 111.0], [85.0289, 142.0], [87.044502, 121.0], [89.0242, 32.0], [95.0495, 31.0], [97.029503, 37.0], [97.065804, 30.0], [99.0084, 38.0], [99.044899, 135.0], [101.005203, 809.0], [101.060997, 57.0], [107.050499, 33.0], [109.029503, 104.0], [109.066299, 42.0], [113.059998, 29.0], [121.029404, 31.0], [122.622398, 29.0], [123.044601, 47.0], [125.0243, 41.0], [125.061501, 53.0], [137.025101, 31.0], [145.050507, 59.0], [150.190598, 27.0], [151.0392, 28.0], [157.086899, 58.0], [161.0271, 31.0], [163.040207, 27.0], [168.507401, 27.0], [175.040298, 45.0], [179.035004, 42.0], [182.070099, 27.0], [185.254898, 31.0], [190.062897, 90.0], [191.070999, 49.0], [201.093506, 292.0], [203.072098, 42.0], [205.087799, 49.0], [227.092407, 31.0], [245.081604, 45.0], [289.072815, 119.0], [341.195312, 48.0], [359.112091, 106.0], [359.186707, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 143.0776 Da; putative annotation: N/A; putative formula: H5N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_C_Sept_m31:scan:984", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353461", "EXTRACTSCAN": "31922", "SCANS": "31922", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-4adae9f3d64e86742508"}, "peaks": [[57.029598, 33.0], [59.008701, 122.0], [71.0084, 126.0], [72.988098, 27.0], [73.024498, 16.0], [74.0196, 16.0], [75.004204, 52.0], [78.954803, 17.0], [79.953003, 145.0], [80.961403, 121.0], [85.026199, 197.0], [87.005997, 41.0], [89.021599, 23.0], [95.012299, 74.0], [96.959, 20.0], [97.028702, 16.0], [99.007797, 82.0], [103.002701, 22.0], [106.979698, 14.0], [108.019402, 31.0], [113.023598, 335.0], [114.026802, 16.0], [115.002701, 22.0], [117.018303, 25.0], [124.0065, 297.0], [135.030502, 68.0], [151.025497, 145.0], [160.039597, 999.0], [161.043198, 85.0], [164.070694, 22.0], [175.0242, 65.0], [189.054703, 49.0], [201.054901, 20.0], [203.070007, 13.0], [204.0793, 28.0], [293.103607, 21.0], [294.103394, 26.0], [318.10141, 14.0], [335.094513, 17.0], [335.133789, 31.0], [336.072815, 48.0], [336.112396, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabitol (delta mass: 262.0841 Da; putative annotation: N/A; putative formula: C14H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_A4:scan:741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353462", "EXTRACTSCAN": "31923", "SCANS": "31923", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9800000000-7b566820f498d74de3d3"}, "peaks": [[53.876801, 67.0], [57.034, 925.0], [59.013302, 711.0], [60.234798, 57.0], [68.014, 64.0], [70.195396, 69.0], [71.013397, 168.0], [99.045097, 999.0], [101.024399, 364.0], [103.072502, 86.0], [107.050301, 529.0], [113.024696, 140.0], [115.935097, 76.0], [125.024498, 376.0], [125.097603, 200.0], [127.211502, 83.0], [145.531998, 73.0], [151.053802, 103.0], [159.670303, 78.0], [161.046097, 138.0], [169.086807, 414.0], [169.667892, 76.0], [180.795303, 73.0], [182.552704, 79.0], [187.122192, 81.0], [269.10379, 193.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Cotarnine Chloride (delta mass: 78.1815 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "350.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1210:OC-1:scan:2883", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353463", "EXTRACTSCAN": "31924", "SCANS": "31924", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9221000000-ffb84704925e6630a447"}, "peaks": [[51.8699, 44.0], [56.437302, 49.0], [60.259899, 46.0], [62.434299, 42.0], [65.848602, 46.0], [74.640503, 45.0], [75.569397, 43.0], [77.180496, 51.0], [80.619797, 42.0], [82.255402, 52.0], [87.008598, 65.0], [89.789902, 42.0], [92.860901, 43.0], [92.928001, 999.0], [92.929703, 50.0], [93.4953, 41.0], [93.781097, 44.0], [94.925102, 422.0], [96.922302, 71.0], [101.128899, 44.0], [102.957001, 73.0], [118.873299, 44.0], [122.693398, 44.0], [129.8974, 45.0], [130.087097, 50.0], [143.993103, 49.0], [148.839096, 45.0], [150.886398, 49.0], [167.044403, 49.0], [173.061005, 46.0], [176.009796, 76.0], [181.989105, 101.0], [207.368393, 46.0], [210.607697, 50.0], [212.389999, 44.0], [214.048798, 154.0], [228.408905, 48.0], [231.142303, 57.0], [261.393799, 60.0], [276.060913, 60.0], [282.252014, 61.0], [304.052795, 131.0], [308.656586, 51.0], [343.699493, 50.0], [350.041901, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 164.0691 Da; putative annotation: N/A; putative formula: C6H12O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090029:yantai3SHANLIHONG-NEG:scan:1942", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353464", "EXTRACTSCAN": "31925", "SCANS": "31925", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9040300000-a0c7da886a52d1f2edb6"}, "peaks": [[61.054699, 15.0], [61.987, 81.0], [77.143097, 19.0], [77.6455, 19.0], [78.957603, 999.0], [96.9589, 128.0], [96.968201, 174.0], [108.551201, 20.0], [119.716499, 19.0], [131.925705, 20.0], [186.929306, 25.0], [218.884995, 77.0], [241.0121, 195.0], [243.027695, 204.0], [259.022614, 106.0], [260.881012, 55.0], [261.039398, 25.0], [271.907196, 31.0], [286.873413, 60.0], [423.091614, 493.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 95.0369 Da; putative annotation: N/A; putative formula: C5H5NO)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "256.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:20_3_spec_M_SAMPLE_WT_YMS_7_B8_Neg:scan:1965", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353465", "EXTRACTSCAN": "31926", "SCANS": "31926", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00n0-3900000000-3028798087a11d115ab2"}, "peaks": [[71.012398, 50.0], [72.9916, 201.0], [75.007301, 104.0], [82.028503, 68.0], [83.0233, 48.0], [84.007401, 63.0], [84.044296, 48.0], [85.028, 503.0], [87.007202, 265.0], [88.002403, 52.0], [88.986504, 276.0], [94.028503, 55.0], [96.007698, 100.0], [96.043602, 50.0], [97.027802, 94.0], [98.0233, 85.0], [98.0597, 99.0], [100.002197, 71.0], [105.017799, 87.0], [108.0439, 418.0], [109.028297, 71.0], [110.023399, 150.0], [110.059601, 124.0], [111.044296, 56.0], [112.039001, 132.0], [114.017998, 90.0], [122.060204, 50.0], [123.0075, 129.0], [124.038803, 156.0], [126.054497, 999.0], [134.059906, 54.0], [137.023499, 61.0], [138.054901, 181.0], [140.033798, 131.0], [150.054703, 322.0], [152.034302, 101.0], [154.049606, 176.0], [166.050003, 252.0], [167.033401, 264.0], [168.065308, 248.0], [172.062607, 55.0], [178.049805, 184.0], [180.065506, 93.0], [184.060501, 140.0], [187.061096, 49.0], [196.060593, 101.0], [197.044296, 100.0], [208.061005, 145.0], [226.071701, 201.0], [256.084412, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 943.3734 Da; putative annotation: N/A; putative formula: C55H65N3OS5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1163.460000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098390_n:scan:1009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353466", "EXTRACTSCAN": "31927", "SCANS": "31927", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f89-8942450000-ccbf56d205458d2e4ada"}, "peaks": [[55.017502, 43.0], [59.012402, 463.0], [70.5952, 47.0], [71.012398, 370.0], [85.028, 139.0], [89.023102, 296.0], [101.022903, 417.0], [113.023201, 171.0], [119.033501, 127.0], [137.589096, 55.0], [138.031097, 222.0], [153.054794, 466.0], [181.642502, 50.0], [189.378494, 57.0], [201.757996, 53.0], [202.063797, 97.0], [203.071198, 114.0], [211.162094, 49.0], [232.0737, 86.0], [233.082001, 202.0], [241.262405, 49.0], [280.128693, 61.0], [345.642792, 53.0], [372.709106, 68.0], [373.128998, 143.0], [386.135193, 92.0], [404.147614, 126.0], [416.991913, 54.0], [419.172211, 489.0], [440.821991, 79.0], [581.224976, 999.0], [782.358704, 60.0], [990.542175, 76.0], [1021.154175, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYROSINE (delta mass: 135.4228 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S071:scan:5503", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353467", "EXTRACTSCAN": "31928", "SCANS": "31928", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-9c5cd740f6da5a1c8e76"}, "peaks": [[106.025902, 199.0], [134.024704, 999.0], [135.030304, 225.0], [150.055801, 237.0], [192.070099, 179.0], [260.057495, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 158.198 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix505_neg_CE75:scan:4905", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353468", "EXTRACTSCAN": "31929", "SCANS": "31929", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2900000000-b459004ab17967686bdb"}, "peaks": [[57.034, 817.0], [63.023499, 122.0], [65.0028, 147.0], [65.0392, 76.0], [68.997803, 18.0], [69.034203, 40.0], [79.055099, 23.0], [81.034401, 49.0], [83.050003, 24.0], [85.065697, 23.0], [89.039497, 106.0], [91.018898, 17.0], [91.055199, 79.0], [93.0345, 50.0], [95.050201, 45.0], [101.039703, 15.0], [102.047401, 213.0], [103.055298, 262.0], [105.0345, 63.0], [107.050201, 162.0], [111.081497, 15.0], [115.055199, 82.0], [117.0345, 57.0], [119.050102, 254.0], [121.029297, 15.0], [121.065804, 16.0], [123.045097, 24.0], [129.091995, 22.0], [130.042297, 999.0], [131.050095, 907.0], [131.086304, 16.0], [132.021606, 635.0], [133.029404, 139.0], [133.065796, 41.0], [137.060699, 31.0], [143.050095, 194.0], [145.029404, 199.0], [146.037292, 106.0], [147.045105, 235.0], [149.060806, 21.0], [157.065796, 33.0], [159.044998, 99.0], [159.081299, 30.0], [160.016495, 480.0], [161.024399, 37.0], [161.060699, 21.0], [174.032104, 48.0], [175.039902, 100.0], [187.039993, 130.0], [201.056, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Chloro-5-phenyl-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one (delta mass: 76.0224 Da; putative annotation: N/A; putative formula: H4N4O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC3_neg:scan:844", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353469", "EXTRACTSCAN": "31930", "SCANS": "31930", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1900000000-f72486ae8ce88528b69e"}, "peaks": [[85.028801, 73.0], [87.009697, 31.0], [93.034103, 137.0], [99.044098, 18.0], [109.030098, 20.0], [111.0084, 92.0], [111.044502, 52.0], [127.040604, 19.0], [128.033493, 16.0], [137.023697, 46.0], [155.0345, 31.0], [173.044601, 178.0], [173.082001, 12.0], [191.055893, 999.0], [192.057999, 45.0], [193.062698, 26.0], [259.125397, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 220.0592 Da; putative annotation: .alpha.,.beta.-glucooctanoic .gamma.-lactone; putative formula: C8H12O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D010d-14:scan:145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353470", "EXTRACTSCAN": "31931", "SCANS": "31931", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9410000000-be8fb9a4e789b6a90798"}, "peaks": [[50.949501, 16.0], [51.851398, 16.0], [54.220798, 18.0], [57.590801, 19.0], [59.012402, 50.0], [60.378502, 20.0], [65.539803, 21.0], [69.457603, 19.0], [69.537201, 17.0], [71.012497, 55.0], [72.1436, 25.0], [73.028099, 39.0], [75.007401, 999.0], [78.957497, 25.0], [80.7211, 23.0], [83.012398, 21.0], [95.012199, 23.0], [96.9589, 37.0], [97.027901, 55.0], [97.918503, 19.0], [101.023201, 27.0], [104.437202, 23.0], [113.023201, 93.0], [115.002899, 31.0], [116.558197, 21.0], [117.018097, 248.0], [125.023201, 97.0], [143.034302, 43.0], [151.025208, 68.0], [153.611496, 20.0], [161.044998, 29.0], [189.535797, 21.0], [196.141098, 22.0], [201.040497, 26.0], [219.050705, 105.0], [237.062103, 70.0], [270.775696, 27.0], [279.073212, 77.0], [283.06839, 31.0], [339.095093, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 139.0701 Da; putative annotation: N/A; putative formula: C2H5N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep2:scan:1216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353471", "EXTRACTSCAN": "31932", "SCANS": "31932", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-3985000000-6dc799be0d9a077874f8"}, "peaks": [[57.033298, 150.0], [59.012699, 179.0], [70.028702, 87.0], [72.991997, 101.0], [85.028297, 329.0], [87.007698, 111.0], [97.028397, 88.0], [110.023804, 80.0], [121.064903, 102.0], [123.044098, 102.0], [124.039597, 98.0], [129.018204, 552.0], [133.101395, 74.0], [135.080597, 73.0], [137.059998, 84.0], [138.055206, 137.0], [147.080902, 85.0], [149.096298, 103.0], [150.091797, 111.0], [159.117203, 94.0], [161.096802, 98.0], [163.075806, 85.0], [170.044998, 273.0], [175.112396, 78.0], [177.054901, 71.0], [177.091202, 239.0], [177.127808, 214.0], [178.123093, 111.0], [189.092102, 73.0], [194.082108, 97.0], [203.070908, 95.0], [203.1073, 349.0], [205.086807, 71.0], [219.102203, 71.0], [220.998901, 102.0], [221.014893, 109.0], [221.026001, 84.0], [221.082199, 149.0], [221.118301, 363.0], [221.129593, 164.0], [233.093201, 77.0], [247.097198, 159.0], [247.133804, 72.0], [265.072205, 90.0], [265.107086, 583.0], [265.120697, 142.0], [265.142487, 177.0], [309.063293, 202.0], [309.098907, 999.0], [309.135101, 598.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 93.0826 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:2-ACR24b:scan:7355", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353472", "EXTRACTSCAN": "31933", "SCANS": "31933", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-9301000000-deb3f0b534ab58588b74"}, "peaks": [[53.361099, 156.0], [57.864101, 165.0], [59.012199, 950.0], [67.422203, 149.0], [71.012299, 550.0], [73.027496, 256.0], [85.028198, 258.0], [85.977203, 192.0], [89.022598, 287.0], [92.074799, 192.0], [92.190002, 379.0], [93.033096, 339.0], [96.958397, 218.0], [98.056801, 179.0], [113.022598, 280.0], [137.022903, 999.0], [156.955505, 291.0], [175.039398, 301.0], [312.122986, 224.0], [313.127106, 261.0], [347.499298, 216.0], [382.095886, 214.0], [400.0672, 235.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304874 Harmine (delta mass: 182.0691 Da; putative annotation: N/A; putative formula: C8H10N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D12:scan:751", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353473", "EXTRACTSCAN": "31934", "SCANS": "31934", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1290000000-5303fb429b640767b6c0"}, "peaks": [[52.858501, 33.0], [55.965, 35.0], [58.882401, 43.0], [68.9702, 36.0], [71.013298, 66.0], [76.014999, 37.0], [154.030701, 41.0], [178.064606, 115.0], [193.087097, 95.0], [196.074493, 122.0], [211.097702, 999.0], [211.116302, 63.0], [240.159805, 46.0], [265.126495, 43.0], [269.838501, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 1056.4917 Da; putative annotation: N/A; putative formula: C52H68N10O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1397.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E9_RE9_01_8495:scan:300", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353474", "EXTRACTSCAN": "31935", "SCANS": "31935", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0711000091-88b696b6da2be74b9f85"}, "peaks": [[73.029999, 18.0], [85.029602, 41.0], [89.020203, 27.0], [99.018501, 42.0], [99.045998, 24.0], [100.013802, 23.0], [101.025597, 238.0], [113.024498, 234.0], [119.034302, 149.0], [122.037399, 19.0], [125.025497, 36.0], [127.042297, 21.0], [129.058899, 54.0], [131.0401, 45.0], [143.031906, 28.0], [145.048401, 56.0], [149.0495, 24.0], [159.026703, 28.0], [161.046097, 168.0], [167.053207, 21.0], [179.055405, 238.0], [197.052399, 22.0], [199.134293, 26.0], [203.059296, 20.0], [221.069107, 91.0], [222.071106, 19.0], [245.068207, 33.0], [249.961395, 19.0], [253.190399, 24.0], [255.143295, 26.0], [263.078308, 88.0], [323.097412, 156.0], [369.209015, 27.0], [370.208099, 19.0], [431.135895, 20.0], [431.605408, 18.0], [435.227203, 46.0], [547.29187, 136.0], [550.328979, 17.0], [709.346375, 59.0], [710.348816, 24.0], [711.352783, 48.0], [871.252197, 18.0], [871.401611, 999.0], [871.954712, 29.0], [872.401184, 377.0], [873.416077, 283.0], [917.411072, 175.0], [918.413086, 62.0], [919.413574, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 246.0064 Da; putative annotation: N/A; putative formula: C14H2N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1408", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353475", "EXTRACTSCAN": "31936", "SCANS": "31936", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kr-9721200000-113e8ec9110931bca927"}, "peaks": [[57.0336, 146.0], [59.012901, 531.0], [69.0336, 133.0], [71.012703, 310.0], [72.991898, 430.0], [73.028397, 497.0], [75.0075, 319.0], [81.033096, 179.0], [83.012901, 123.0], [83.049004, 173.0], [85.028297, 412.0], [85.424896, 117.0], [87.007599, 487.0], [89.023499, 181.0], [95.0485, 138.0], [97.028297, 424.0], [99.007301, 132.0], [99.0439, 275.0], [101.023598, 210.0], [107.048897, 144.0], [110.023499, 171.0], [111.044098, 236.0], [112.039101, 122.0], [113.023201, 253.0], [115.038803, 194.0], [115.210503, 140.0], [115.698402, 126.0], [123.043701, 205.0], [124.039597, 174.0], [125.059502, 130.0], [125.871201, 131.0], [127.038498, 159.0], [137.059692, 268.0], [138.054901, 195.0], [139.0392, 184.0], [153.055298, 141.0], [165.054703, 210.0], [166.050797, 235.0], [177.091797, 179.0], [199.1129, 136.0], [217.120804, 130.0], [219.120605, 963.0], [263.016815, 144.0], [282.86499, 118.0], [303.130707, 152.0], [361.139893, 163.0], [391.143494, 366.0], [393.159698, 157.0], [401.139893, 209.0], [437.146301, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of P-OCTOPAMINE (delta mass: 727.5909 Da; putative annotation: N/A; putative formula: C49H77NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "879.663000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003125:fLiver_lipid_neg_QC07:scan:34432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353476", "EXTRACTSCAN": "31937", "SCANS": "31937", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01x0-0000000090-94dab545d60448c19b25"}, "peaks": [[744.586914, 101.0], [749.419983, 304.0], [821.632324, 999.0], [833.648804, 412.0], [834.649109, 94.0], [834.649109, 958.0], [836.440186, 297.0], [861.665894, 972.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 111.0325 Da; putative annotation: N/A; putative formula: C5H5NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Nov_m15:scan:120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353477", "EXTRACTSCAN": "31938", "SCANS": "31938", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-9800000000-fc7ff3fea84d7ef308c3"}, "peaks": [[57.029598, 30.0], [59.008701, 83.0], [69.594704, 52.0], [71.0084, 127.0], [73.024498, 151.0], [78.954803, 606.0], [79.953102, 86.0], [80.9617, 30.0], [85.026199, 211.0], [87.005997, 999.0], [88.0093, 32.0], [88.037598, 49.0], [89.021599, 268.0], [92.926399, 39.0], [93.044197, 30.0], [95.012398, 33.0], [96.959297, 88.0], [96.968697, 228.0], [100.039703, 29.0], [101.023598, 38.0], [103.0392, 74.0], [110.035301, 44.0], [110.071404, 29.0], [110.984398, 210.0], [113.023598, 71.0], [113.034897, 34.0], [115.0028, 97.0], [122.023804, 35.0], [124.0065, 597.0], [125.0, 59.0], [128.0345, 147.0], [131.081894, 50.0], [133.014404, 29.0], [133.050003, 70.0], [135.030396, 229.0], [145.097702, 52.0], [146.045395, 33.0], [150.041397, 50.0], [151.025604, 105.0], [154.061295, 77.0], [157.013397, 91.0], [167.020706, 81.0], [168.027496, 49.0], [175.024307, 329.0], [180.066101, 32.0], [199.037704, 90.0], [214.048706, 37.0], [243.966904, 58.0], [267.073914, 125.0], [320.066101, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 108.5906 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.569000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_S_aur_1_2:scan:1719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353478", "EXTRACTSCAN": "31939", "SCANS": "31939", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-057i-5954300000-dc0c512d855d03f486f8"}, "peaks": [[78.959099, 999.0], [96.969902, 55.0], [103.021896, 61.0], [134.046906, 961.0], [135.048798, 65.0], [135.061905, 22.0], [146.985397, 11.0], [158.924698, 264.0], [163.0177, 35.0], [174.980103, 129.0], [176.939301, 49.0], [181.027695, 25.0], [191.022705, 38.0], [208.039703, 27.0], [210.998993, 155.0], [211.0121, 40.0], [214.008804, 81.0], [254.947296, 59.0], [260.992096, 60.0], [270.98111, 69.0], [272.963806, 283.0], [290.972595, 174.0], [305.092712, 73.0], [315.027802, 16.0], [315.524811, 33.0], [328.055115, 17.0], [339.081299, 153.0], [346.055603, 258.0], [350.040405, 130.0], [367.052002, 53.0], [385.049805, 18.0], [408.007111, 140.0], [408.023804, 56.0], [409.122986, 356.0], [417.574005, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 30.005 Da; putative annotation: N/A; putative formula: CH3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:995", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353479", "EXTRACTSCAN": "31940", "SCANS": "31940", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4l-0794000000-da0751a815bf896c49a9"}, "peaks": [[121.028297, 30.0], [139.038895, 59.0], [147.0439, 129.0], [148.051804, 246.0], [150.031403, 51.0], [151.002594, 40.0], [151.038498, 33.0], [162.031403, 89.0], [162.067703, 70.0], [163.0755, 60.0], [165.054794, 31.0], [165.0914, 67.0], [176.046799, 134.0], [189.055206, 32.0], [190.063004, 27.0], [191.002396, 96.0], [191.034302, 328.0], [191.070694, 789.0], [192.042007, 116.0], [194.058502, 61.0], [206.057907, 289.0], [209.081406, 999.0], [218.997299, 316.0], [220.037094, 188.0], [224.031906, 85.0], [233.045395, 77.0], [234.054199, 76.0], [235.061203, 293.0], [238.048401, 230.0], [267.067108, 118.0], [279.066803, 100.0], [280.159485, 25.0], [282.0896, 50.0], [283.096313, 29.0], [294.054688, 54.0], [294.090088, 76.0], [299.128387, 51.0], [309.07901, 120.0], [321.077209, 29.0], [322.084686, 59.0], [323.057495, 134.0], [326.080292, 71.0], [327.087097, 83.0], [327.124786, 71.0], [338.079803, 190.0], [341.103394, 184.0], [353.102905, 274.0], [356.992889, 29.0], [371.010193, 72.0], [371.113403, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol; LC-tDDA; CE10 (delta mass: 204.0062 Da; putative annotation: N/A; putative formula: C10H4O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:LOBO-12c-SA3-CC:scan:4075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353480", "EXTRACTSCAN": "31941", "SCANS": "31941", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-9410000000-61e72e000954ff189a8b"}, "peaks": [[59.012299, 454.0], [60.505402, 78.0], [62.1129, 75.0], [70.991501, 99.0], [71.012299, 179.0], [73.027702, 191.0], [76.651001, 86.0], [85.027901, 999.0], [101.022499, 221.0], [112.417603, 91.0], [116.703201, 90.0], [147.028, 102.0], [151.060593, 138.0], [166.498001, 112.0], [189.759293, 99.0], [191.019394, 150.0], [209.030106, 316.0], [300.297699, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 20.0414 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C8:scan:116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353481", "EXTRACTSCAN": "31942", "SCANS": "31942", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9550000000-1ecbb9309d93c7fce56a"}, "peaks": [[56.3965, 82.0], [56.646198, 106.0], [59.0131, 255.0], [62.752998, 84.0], [64.5495, 82.0], [66.224098, 83.0], [71.013496, 127.0], [72.9925, 302.0], [73.028801, 96.0], [75.008202, 330.0], [78.020302, 90.0], [87.044899, 106.0], [90.986198, 103.0], [92.188904, 95.0], [99.008904, 136.0], [99.045303, 96.0], [117.137001, 92.0], [123.081001, 124.0], [127.638702, 103.0], [139.076508, 282.0], [142.963104, 128.0], [146.025497, 111.0], [175.169907, 101.0], [183.0672, 127.0], [183.103607, 184.0], [185.343201, 103.0], [207.048599, 117.0], [227.092804, 226.0], [245.1035, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 258.1255 Da; putative annotation: N/A; putative formula: C16H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:LUX_SW_neg_04606:scan:5152", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353482", "EXTRACTSCAN": "31943", "SCANS": "31943", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9604700000-9513d09e65ebaa18a95b"}, "peaks": [[57.034199, 299.0], [59.013401, 561.0], [71.013496, 152.0], [72.992897, 259.0], [73.029297, 272.0], [75.008698, 144.0], [78.918701, 129.0], [80.916702, 182.0], [80.965103, 140.0], [83.050201, 205.0], [85.029503, 279.0], [87.008797, 360.0], [95.050003, 140.0], [96.960297, 210.0], [97.029602, 179.0], [99.045303, 269.0], [109.065903, 140.0], [111.045197, 235.0], [113.024498, 138.0], [113.060898, 143.0], [115.040001, 168.0], [123.045197, 118.0], [125.060799, 203.0], [127.040298, 140.0], [137.060806, 206.0], [137.097397, 127.0], [141.055695, 137.0], [149.060806, 112.0], [151.076599, 181.0], [153.092407, 154.0], [155.072006, 123.0], [163.077103, 112.0], [195.102997, 172.0], [233.118393, 146.0], [275.129913, 121.0], [277.144592, 147.0], [303.161713, 187.0], [303.197693, 195.0], [321.171387, 132.0], [347.150604, 201.0], [347.186401, 189.0], [363.181793, 184.0], [365.160492, 195.0], [365.197205, 242.0], [391.177612, 214.0], [409.099701, 166.0], [409.131897, 534.0], [409.15451, 352.0], [409.187408, 889.0], [409.223389, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 68.0624 Da; putative annotation: N/A; putative formula: C5H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.118000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:863", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353483", "EXTRACTSCAN": "31944", "SCANS": "31944", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7940000000-72388c1678a99d88bdb5"}, "peaks": [[57.033501, 229.0], [59.012798, 976.0], [59.688499, 51.0], [71.012703, 126.0], [72.991898, 67.0], [73.028397, 589.0], [74.510902, 51.0], [75.007698, 201.0], [78.917503, 53.0], [87.007599, 337.0], [87.044098, 87.0], [89.023201, 180.0], [97.064697, 147.0], [99.044296, 67.0], [101.0233, 73.0], [101.059502, 90.0], [113.059601, 109.0], [115.039001, 325.0], [123.0802, 69.0], [125.059303, 62.0], [127.076103, 80.0], [129.054703, 78.0], [141.0914, 87.0], [143.070404, 174.0], [145.049606, 175.0], [149.257004, 61.0], [155.1073, 83.0], [157.085999, 428.0], [159.066101, 59.0], [161.044403, 78.0], [169.085907, 113.0], [173.080902, 129.0], [185.081207, 81.0], [185.117493, 217.0], [187.0616, 301.0], [187.096893, 999.0], [203.071106, 63.0], [203.089996, 62.0], [203.108994, 65.0], [211.061203, 53.0], [219.112305, 69.0], [219.137497, 271.0], [229.107193, 134.0], [247.082199, 149.0], [247.118103, 770.0], [247.151703, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 615.3823 Da; putative annotation: N/A; putative formula: C41H49N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "794.438000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353484", "EXTRACTSCAN": "31945", "SCANS": "31945", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5902000000-79158c68a165146dc017"}, "peaks": [[80.188202, 58.0], [83.0131, 61.0], [85.028297, 108.0], [89.023399, 999.0], [101.023399, 823.0], [102.544998, 71.0], [105.4067, 57.0], [113.023499, 398.0], [117.715897, 57.0], [119.034302, 158.0], [122.689201, 56.0], [143.033493, 81.0], [154.444901, 57.0], [161.044601, 89.0], [213.250107, 64.0], [273.316895, 60.0], [305.022491, 116.0], [305.059814, 131.0], [331.263306, 168.0], [359.295898, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTITOL (delta mass: 89.9044 Da; putative annotation: N/A; putative formula: CH-2O-1S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.976000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_H6:scan:65", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353485", "EXTRACTSCAN": "31946", "SCANS": "31946", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400000000-f63de65006dd4e45403f"}, "peaks": [[57.033901, 14.0], [59.013199, 184.0], [71.013298, 77.0], [72.992599, 206.0], [72.996597, 16.0], [73.029099, 16.0], [75.008301, 35.0], [83.013397, 18.0], [85.029198, 19.0], [87.008499, 14.0], [89.024101, 999.0], [90.027603, 22.0], [91.003304, 62.0], [91.028198, 51.0], [95.013603, 10.0], [96.9599, 20.0], [99.008301, 11.0], [101.0242, 46.0], [111.045197, 12.0], [113.024498, 27.0], [115.003403, 45.0], [115.040298, 17.0], [117.019096, 16.0], [119.034897, 352.0], [119.043602, 17.0], [121.029503, 25.0], [121.065697, 14.0], [129.054596, 10.0], [133.014694, 39.0], [136.985397, 19.0], [137.024597, 12.0], [139.076996, 15.0], [149.024704, 14.0], [150.921997, 11.0], [151.061707, 22.0], [159.030396, 31.0], [165.092194, 15.0], [181.072098, 193.0], [183.030197, 18.0], [209.082596, 12.0], [227.056396, 11.0], [239.020706, 12.0], [271.046387, 34.0], [271.081512, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 129.0452 Da; putative annotation: N/A; putative formula: C4H8N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC85:scan:442", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353486", "EXTRACTSCAN": "31947", "SCANS": "31947", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4912000000-a787ab69465e036e4d03"}, "peaks": [[50.311901, 81.0], [51.986198, 74.0], [57.033001, 107.0], [59.012299, 194.0], [60.090801, 76.0], [71.012199, 200.0], [72.990997, 86.0], [73.1698, 93.0], [85.027802, 578.0], [87.007202, 413.0], [89.022797, 228.0], [91.906303, 382.0], [94.9235, 103.0], [99.007103, 160.0], [99.827202, 102.0], [101.022697, 183.0], [110.939301, 365.0], [111.018501, 999.0], [113.023003, 965.0], [114.1054, 99.0], [119.033302, 110.0], [119.556396, 108.0], [140.934906, 105.0], [146.985703, 217.0], [149.059601, 238.0], [155.008499, 646.0], [162.505096, 89.0], [162.837494, 436.0], [167.019608, 430.0], [175.022903, 192.0], [178.940994, 91.0], [225.328796, 117.0], [235.076294, 112.0], [283.102997, 184.0], [285.953186, 143.0], [285.988892, 147.0], [286.973511, 378.0], [321.077606, 798.0], [321.113007, 123.0], [322.080811, 392.0], [322.116089, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 493.4855 Da; putative annotation: N/A; putative formula: C32H63NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.521000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep3:scan:3663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353487", "EXTRACTSCAN": "31948", "SCANS": "31948", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9400007000-1c9a94075d45032b44f8"}, "peaks": [[56.438301, 24.0], [59.012199, 151.0], [61.987099, 33.0], [70.643097, 26.0], [71.012199, 297.0], [72.991699, 70.0], [75.007401, 130.0], [85.027901, 300.0], [87.0075, 124.0], [89.023003, 126.0], [99.007698, 54.0], [113.023003, 565.0], [139.424103, 28.0], [175.022995, 47.0], [208.805206, 29.0], [224.186295, 34.0], [252.233398, 41.0], [510.492798, 61.0], [686.520325, 999.0], [686.639404, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 101.0841 Da; putative annotation: N/A; putative formula: C5H11NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:188", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353488", "EXTRACTSCAN": "31949", "SCANS": "31949", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9340000000-d5f31f52d6449ccf1b18"}, "peaks": [[57.033401, 104.0], [58.320599, 52.0], [59.012901, 121.0], [69.0336, 108.0], [71.012802, 346.0], [72.992104, 243.0], [73.028503, 200.0], [75.007797, 201.0], [81.033699, 65.0], [83.012703, 153.0], [83.049301, 63.0], [84.020798, 53.0], [84.044701, 63.0], [85.028397, 220.0], [86.023697, 500.0], [87.007698, 504.0], [88.038902, 55.0], [88.788399, 47.0], [89.023598, 280.0], [90.026604, 87.0], [95.049004, 52.0], [97.028503, 370.0], [99.008003, 51.0], [99.044197, 75.0], [100.0392, 65.0], [101.023102, 95.0], [109.028702, 57.0], [111.007698, 91.0], [112.039398, 209.0], [113.023499, 74.0], [125.023102, 109.0], [129.018295, 233.0], [133.371307, 49.0], [141.016998, 57.0], [142.0504, 79.0], [143.034302, 204.0], [159.029602, 121.0], [164.014404, 56.0], [221.4897, 222.0], [246.097595, 120.0], [260.122101, 95.0], [263.546387, 50.0], [277.997711, 81.0], [278.088287, 613.0], [278.124908, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 13.9789 Da; putative annotation: N/A; putative formula: H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4259", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353490", "EXTRACTSCAN": "31951", "SCANS": "31951", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1920000000-524b262aefd4ef5653b9"}, "peaks": [[59.013401, 28.0], [71.013199, 30.0], [71.013496, 46.0], [71.013802, 45.0], [71.014099, 29.0], [82.028999, 33.0], [82.029297, 67.0], [82.029701, 101.0], [82.029999, 97.0], [82.030403, 61.0], [82.030701, 28.0], [84.045303, 26.0], [84.045601, 29.0], [127.050903, 29.0], [127.051598, 32.0], [128.033798, 40.0], [128.0345, 81.0], [128.035095, 121.0], [128.035797, 112.0], [128.036499, 69.0], [128.037201, 30.0], [130.084595, 41.0], [130.085297, 156.0], [130.085999, 460.0], [130.0867, 783.0], [130.087402, 999.0], [130.088104, 766.0], [130.088806, 446.0], [130.089493, 148.0], [130.090195, 41.0], [171.149796, 41.0], [171.150894, 46.0], [171.151993, 32.0], [197.126801, 31.0], [197.128098, 56.0], [197.129395, 77.0], [197.130798, 63.0], [197.132095, 38.0], [241.114594, 27.0], [241.116302, 75.0], [241.118103, 127.0], [241.119904, 157.0], [241.121704, 117.0], [241.123398, 66.0], [259.125488, 54.0], [259.127502, 104.0], [259.129486, 151.0], [259.1315, 136.0], [259.133514, 84.0], [259.135406, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 316.1321 Da; putative annotation: N/A; putative formula: C19H24S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2364", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353491", "EXTRACTSCAN": "31952", "SCANS": "31952", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910000000-ba138fe8d151c517df5f"}, "peaks": [[57.0336, 297.0], [59.012798, 659.0], [69.0336, 207.0], [71.012901, 492.0], [72.992203, 733.0], [73.028603, 999.0], [75.007797, 649.0], [83.013, 271.0], [85.028603, 402.0], [87.007797, 628.0], [87.044098, 257.0], [95.049004, 235.0], [97.028297, 390.0], [97.065201, 210.0], [99.007797, 245.0], [99.0439, 379.0], [101.023399, 353.0], [107.049103, 328.0], [109.028397, 264.0], [109.065201, 205.0], [111.007896, 200.0], [111.044098, 415.0], [112.984596, 235.0], [113.023499, 213.0], [115.038902, 220.0], [115.920097, 269.0], [116.927299, 297.0], [123.043999, 432.0], [125.023499, 367.0], [125.059799, 314.0], [129.017593, 229.0], [137.059402, 283.0], [139.039093, 304.0], [151.039505, 218.0], [153.054901, 276.0], [160.841507, 305.0], [161.059799, 196.0], [162.838303, 198.0], [165.055099, 282.0], [167.070908, 236.0], [169.050201, 230.0], [173.096497, 210.0], [175.076294, 253.0], [177.091797, 199.0], [219.944702, 227.0], [219.9702, 856.0], [303.127106, 239.0], [303.162292, 274.0], [315.123291, 195.0], [541.214722, 601.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 13.8518 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.913000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-milk:scan:6854", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353492", "EXTRACTSCAN": "31953", "SCANS": "31953", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9570000000-ed961b43367e929c0ce0"}, "peaks": [[41.000599, 29.0], [59.010899, 380.0], [59.965801, 43.0], [61.986099, 124.0], [71.014, 72.0], [72.017097, 14.0], [74.988098, 314.0], [77.965897, 14.0], [79.957703, 29.0], [85.028397, 29.0], [89.022903, 43.0], [91.020302, 239.0], [92.995201, 43.0], [96.958603, 29.0], [98.951797, 29.0], [99.925797, 14.0], [100.931396, 29.0], [113.021698, 29.0], [116.922897, 95.0], [117.925003, 29.0], [125.023003, 14.0], [130.588196, 14.0], [130.991592, 99.0], [135.019196, 14.0], [136.997406, 14.0], [138.067001, 29.0], [139.039703, 14.0], [142.921005, 14.0], [143.110901, 14.0], [149.005905, 109.0], [150.047302, 14.0], [151.114807, 14.0], [154.067795, 29.0], [154.985001, 29.0], [159.888702, 29.0], [174.987701, 58.0], [176.902206, 14.0], [177.005005, 29.0], [179.110992, 43.0], [194.040894, 29.0], [194.905106, 58.0], [195.016998, 14.0], [195.136703, 29.0], [207.047104, 58.0], [220.846695, 14.0], [221.049393, 14.0], [222.342606, 14.0], [223.026199, 999.0], [224.039001, 14.0], [239.064499, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 60.115 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "397.223000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:14_AA_ester_V70_F2_phosphite:scan:2459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353493", "EXTRACTSCAN": "31954", "SCANS": "31954", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2902000000-d0e845fad6d2993a2c85"}, "peaks": [[54.595901, 57.0], [62.963902, 82.0], [72.085098, 64.0], [80.974503, 100.0], [88.498299, 71.0], [99.925598, 75.0], [100.933403, 218.0], [112.973602, 61.0], [116.928398, 999.0], [129.838303, 71.0], [134.394608, 59.0], [135.737503, 56.0], [145.050705, 87.0], [173.4673, 74.0], [189.092407, 145.0], [198.027893, 60.0], [211.671799, 69.0], [337.112305, 133.0], [353.23291, 76.0], [380.442108, 90.0], [391.309387, 66.0], [397.478912, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 236.1052 Da; putative annotation: N/A; putative formula: C8H13N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353494", "EXTRACTSCAN": "31955", "SCANS": "31955", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00yr-9711100000-1ce4ccb26c44eb1812d6"}, "peaks": [[57.0336, 314.0], [59.012901, 623.0], [69.033401, 255.0], [71.012802, 461.0], [72.992203, 780.0], [73.028603, 670.0], [75.007797, 622.0], [83.049202, 226.0], [85.028503, 588.0], [87.007797, 516.0], [87.043701, 197.0], [89.0233, 241.0], [95.048897, 289.0], [97.028503, 447.0], [99.007401, 372.0], [99.043999, 464.0], [101.023102, 240.0], [109.028297, 253.0], [109.065102, 164.0], [111.044296, 329.0], [113.023499, 431.0], [115.0392, 209.0], [123.043999, 291.0], [125.023804, 322.0], [125.0597, 243.0], [127.039398, 341.0], [131.033203, 161.0], [135.080704, 241.0], [137.059998, 325.0], [138.055206, 178.0], [141.054993, 363.0], [149.060303, 188.0], [151.075394, 266.0], [155.070099, 194.0], [159.082199, 155.0], [163.076202, 190.0], [165.054596, 212.0], [165.091507, 198.0], [177.091293, 233.0], [179.070694, 221.0], [219.962097, 999.0], [235.098999, 148.0], [279.294495, 151.0], [303.149689, 204.0], [355.131012, 196.0], [370.980713, 146.0], [395.132385, 299.0], [413.143494, 255.0], [431.141296, 691.0], [431.194702, 595.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 254.1314 Da; putative annotation: N/A; putative formula: C10H18N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ84_neg_1:scan:2691", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353495", "EXTRACTSCAN": "31956", "SCANS": "31956", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0595-9411300000-878f264fd5ccc168addb"}, "peaks": [[57.033501, 380.0], [59.012901, 509.0], [69.0336, 133.0], [71.012901, 221.0], [71.049103, 135.0], [72.991997, 374.0], [73.028503, 425.0], [78.918098, 116.0], [79.956299, 254.0], [80.915703, 141.0], [80.963997, 310.0], [83.049103, 115.0], [85.028397, 223.0], [87.007698, 319.0], [87.043999, 125.0], [95.049202, 159.0], [96.959297, 483.0], [97.028503, 180.0], [97.064598, 126.0], [99.007599, 162.0], [99.044098, 191.0], [107.049004, 156.0], [109.064796, 125.0], [111.044197, 161.0], [116.927696, 133.0], [121.065002, 133.0], [123.846901, 106.0], [125.059998, 166.0], [126.904198, 305.0], [135.080399, 168.0], [137.060394, 126.0], [149.060104, 172.0], [153.090195, 109.0], [161.096405, 194.0], [167.108704, 117.0], [175.110794, 168.0], [213.128906, 109.0], [225.221497, 154.0], [271.133606, 112.0], [283.170197, 122.0], [299.166595, 166.0], [327.198792, 138.0], [337.799591, 130.0], [341.213013, 198.0], [359.223511, 152.0], [403.213715, 196.0], [429.191589, 318.0], [447.19931, 545.0], [473.180298, 169.0], [491.180511, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Indole-3-lactic acid (delta mass: 70.9194 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.986000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_3_NEG_C18:scan:1654", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353496", "EXTRACTSCAN": "31957", "SCANS": "31957", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ri-3930000000-52b8642559249c06e7da"}, "peaks": [[52.2728, 154.0], [61.7901, 157.0], [61.988098, 426.0], [128.035706, 316.0], [130.617706, 123.0], [160.727295, 136.0], [178.283997, 184.0], [186.051605, 147.0], [186.968994, 999.0], [200.985001, 178.0], [228.978699, 541.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Difluoro-1H-indole-3-acetic acid (delta mass: 157.0269 Da; putative annotation: N/A; putative formula: C8H3N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:42_4_M_SAMPLE_WT_SY_7_D6_Neg:scan:2885", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353497", "EXTRACTSCAN": "31958", "SCANS": "31958", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-63c9a469b2185d007a73"}, "peaks": [[71.012199, 17.0], [71.9897, 13.0], [72.0438, 25.0], [74.005402, 95.0], [82.952499, 20.0], [83.9897, 76.0], [88.038696, 10.0], [95.023499, 18.0], [100.002197, 10.0], [103.918503, 17.0], [107.993103, 125.0], [112.038803, 15.0], [114.054497, 163.0], [128.033798, 15.0], [130.031693, 41.0], [145.060806, 13.0], [146.026794, 443.0], [155.080795, 11.0], [158.044006, 29.0], [164.019699, 999.0], [171.101501, 11.0], [178.032303, 66.0], [192.032593, 88.0], [230.998505, 12.0], [233.103806, 15.0], [235.054199, 30.0], [251.115402, 23.0], [267.048096, 15.0], [277.004913, 20.0], [279.079315, 10.0], [323.074097, 40.0], [329.234009, 31.0], [335.139893, 11.0], [367.212708, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 99.1765 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "358.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_A_Nov_m34:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353498", "EXTRACTSCAN": "31959", "SCANS": "31959", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9743000000-4f4b9d545e8bbd5bcccb"}, "peaks": [[59.008701, 47.0], [68.989899, 58.0], [73.035698, 51.0], [74.019699, 128.0], [78.954803, 999.0], [79.953102, 269.0], [80.961197, 101.0], [84.042099, 58.0], [88.037697, 173.0], [96.007301, 59.0], [96.959198, 286.0], [96.968697, 474.0], [102.055298, 215.0], [109.0159, 91.0], [112.984497, 61.0], [113.0345, 158.0], [114.0187, 41.0], [114.054901, 38.0], [115.0867, 51.0], [116.0709, 97.0], [124.006599, 48.0], [124.039001, 37.0], [127.050499, 57.0], [128.0345, 615.0], [129.102097, 53.0], [130.061493, 102.0], [130.086594, 233.0], [131.036697, 52.0], [131.045395, 39.0], [146.045303, 103.0], [166.086594, 36.0], [167.045395, 44.0], [190.033997, 37.0], [199.087204, 140.0], [210.076401, 159.0], [211.145294, 148.0], [213.123398, 35.0], [229.155701, 161.0], [237.015701, 35.0], [259.021912, 104.0], [259.129913, 166.0], [269.98941, 36.0], [279.044586, 331.0], [280.046387, 41.0], [315.167999, 118.0], [327.168488, 38.0], [329.026794, 50.0], [357.085114, 234.0], [358.084015, 36.0], [358.199799, 427.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2,5-Dimethyl-1,3-thiazol-4-yl)acetic acid (delta mass: 41.0664 Da; putative annotation: N/A; putative formula: C3H7NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048267TP12_1Lneg_P2A4_01_14363:scan:826", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353499", "EXTRACTSCAN": "31960", "SCANS": "31960", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-2920000000-cf6e0f3325c9b15437a3"}, "peaks": [[68.995697, 175.0], [71.4226, 63.0], [74.398598, 32.0], [79.9627, 193.0], [89.021698, 228.0], [93.034302, 203.0], [96.961403, 207.0], [97.2798, 32.0], [99.359398, 74.0], [110.0373, 259.0], [111.128502, 46.0], [111.6129, 46.0], [112.650497, 32.0], [113.998199, 32.0], [123.007202, 88.0], [123.119003, 449.0], [124.119202, 158.0], [125.173103, 32.0], [131.017303, 186.0], [137.459305, 35.0], [137.940399, 32.0], [140.121399, 161.0], [142.855103, 63.0], [149.095505, 116.0], [163.649002, 32.0], [167.003693, 63.0], [167.105103, 999.0], [167.384598, 67.0], [167.422104, 63.0], [167.599899, 74.0], [167.808105, 67.0], [168.492203, 32.0], [168.798203, 63.0], [169.054794, 32.0], [169.108795, 112.0], [170.036102, 140.0], [177.941193, 32.0], [181.854401, 32.0], [183.017303, 165.0], [186.718201, 32.0], [193.088699, 109.0], [193.740295, 32.0], [197.988297, 214.0], [209.156693, 116.0], [210.087906, 137.0], [210.451797, 32.0], [210.813995, 67.0], [211.034195, 126.0], [211.093597, 273.0], [211.133896, 354.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 191.8446 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.901000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON5_neg-milk:scan:4239", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353500", "EXTRACTSCAN": "31961", "SCANS": "31961", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-8910000000-b3c8101bdd32b1c521df"}, "peaks": [[34.9678, 22.0], [40.999199, 22.0], [44.994801, 22.0], [55.016701, 19.0], [57.036301, 22.0], [59.011299, 470.0], [60.862, 19.0], [61.151798, 19.0], [61.9855, 87.0], [70.796799, 19.0], [71.009804, 130.0], [72.4189, 19.0], [73.0289, 22.0], [73.9953, 19.0], [75.005798, 19.0], [85.027802, 458.0], [89.020897, 733.0], [90.080803, 19.0], [95.017899, 22.0], [101.022499, 108.0], [113.022499, 999.0], [114.935402, 22.0], [115.090698, 22.0], [115.317001, 19.0], [115.832199, 19.0], [117.0149, 19.0], [119.030296, 238.0], [124.074997, 19.0], [130.634094, 19.0], [131.034302, 257.0], [134.196594, 19.0], [149.048096, 43.0], [161.048706, 43.0], [166.991699, 43.0], [168.982605, 22.0], [173.042297, 22.0], [179.057602, 108.0], [182.914505, 22.0], [188.937195, 108.0], [206.935104, 65.0], [223.031799, 43.0], [228.928101, 43.0], [244.911697, 22.0], [248.970795, 87.0], [270.9823, 22.0], [272.908203, 22.0], [288.902405, 22.0], [304.966492, 22.0], [311.294098, 43.0], [352.856812, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 266.0969 Da; putative annotation: N/A; putative formula: C16H15N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "533.169000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-2_NEG:scan:1233", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353501", "EXTRACTSCAN": "31962", "SCANS": "31962", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-0129000000-2ae10e2fe3b254c24c87"}, "peaks": [[52.889301, 23.0], [56.195702, 20.0], [59.014198, 53.0], [59.710201, 18.0], [71.014297, 43.0], [89.024902, 46.0], [101.0252, 49.0], [108.061798, 21.0], [113.099899, 20.0], [116.929398, 46.0], [119.035202, 26.0], [162.347107, 20.0], [167.072693, 177.0], [171.036896, 20.0], [199.101196, 21.0], [264.079803, 24.0], [267.067688, 76.0], [279.066193, 99.0], [282.091797, 144.0], [282.50119, 21.0], [293.103485, 46.0], [294.055695, 43.0], [294.089996, 120.0], [297.114288, 92.0], [309.077515, 130.0], [321.0802, 24.0], [322.0867, 148.0], [323.056213, 162.0], [323.092499, 24.0], [326.082794, 98.0], [338.080505, 407.0], [341.0513, 29.0], [341.104401, 763.0], [353.104187, 999.0], [361.080902, 23.0], [401.140686, 82.0], [447.147614, 62.0], [465.132385, 25.0], [487.14209, 56.0], [533.299194, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Dihydroxynaphthalene (delta mass: 157.9029 Da; putative annotation: N/A; putative formula: O4P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.948000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE60_505:scan:8020", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353502", "EXTRACTSCAN": "31963", "SCANS": "31963", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-4900000000-2814997a3b4b0a4d4a87"}, "peaks": [[57.0312, 40.0], [57.034, 999.0], [63.023499, 275.0], [65.0028, 497.0], [65.039101, 185.0], [67.018402, 53.0], [68.997704, 43.0], [79.957199, 55.0], [81.034401, 57.0], [83.050003, 122.0], [84.990601, 53.0], [89.039597, 194.0], [91.055099, 141.0], [93.0345, 83.0], [95.050201, 88.0], [99.925797, 84.0], [101.039597, 54.0], [102.047401, 343.0], [103.055199, 219.0], [104.0271, 44.0], [105.034897, 130.0], [107.050499, 126.0], [107.086601, 84.0], [115.055199, 108.0], [117.034698, 155.0], [119.050301, 225.0], [120.057999, 34.0], [121.029503, 80.0], [130.042496, 771.0], [131.0504, 403.0], [132.021805, 651.0], [133.029602, 120.0], [133.066193, 152.0], [135.045197, 123.0], [136.053101, 123.0], [137.060898, 33.0], [143.0504, 169.0], [145.029602, 614.0], [146.037399, 92.0], [147.0457, 75.0], [149.024307, 43.0], [149.096802, 36.0], [151.076599, 73.0], [157.066696, 40.0], [158.037292, 32.0], [159.0457, 69.0], [160.016403, 218.0], [163.0401, 282.0], [164.047897, 74.0], [187.040802, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 54.9222 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:4292", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353503", "EXTRACTSCAN": "31964", "SCANS": "31964", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f9i-9630000000-d1cabe1070af23fed082"}, "peaks": [[53.9235, 132.0], [57.186798, 154.0], [59.012501, 494.0], [61.749802, 167.0], [71.012398, 329.0], [72.253403, 177.0], [75.007301, 250.0], [85.028099, 999.0], [87.007401, 208.0], [99.007301, 205.0], [106.8339, 172.0], [108.1306, 180.0], [111.472801, 170.0], [113.022903, 503.0], [117.017197, 185.0], [136.124405, 186.0], [151.039001, 699.0], [162.183197, 184.0], [212.503906, 170.0], [262.525604, 191.0], [275.093109, 567.0], [291.803894, 233.0], [451.123108, 297.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 104.0993 Da; putative annotation: N/A; putative formula: C9H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:8272", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353504", "EXTRACTSCAN": "31965", "SCANS": "31965", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02u9-2940000000-293f7a005c1aad6011c4"}, "peaks": [[57.034698, 111.0], [65.044701, 102.0], [69.035599, 557.0], [85.030701, 899.0], [93.033501, 263.0], [95.050102, 215.0], [95.0569, 102.0], [111.046204, 66.0], [121.102097, 69.0], [123.080002, 244.0], [133.064499, 326.0], [137.096603, 797.0], [145.063004, 139.0], [147.080795, 444.0], [148.087906, 77.0], [149.097198, 627.0], [150.097397, 206.0], [151.111603, 387.0], [157.106598, 105.0], [159.089905, 106.0], [161.096497, 479.0], [163.111603, 936.0], [164.114395, 215.0], [173.092499, 207.0], [175.111496, 278.0], [176.087906, 209.0], [177.124695, 251.0], [177.1353, 349.0], [178.091095, 196.0], [179.107498, 407.0], [187.074997, 115.0], [189.086197, 87.0], [189.095596, 144.0], [189.124207, 159.0], [191.104507, 608.0], [191.139893, 116.0], [192.113907, 145.0], [199.110504, 59.0], [201.125397, 164.0], [201.137207, 89.0], [202.097504, 283.0], [203.107193, 135.0], [207.133194, 60.0], [207.144897, 60.0], [217.123795, 818.0], [219.100403, 450.0], [219.1353, 326.0], [235.135803, 434.0], [245.114197, 230.0], [281.139801, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 262.1564 Da; putative annotation: N/A; putative formula: C10H23N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.207000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:22-00037_NEG:scan:3731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353505", "EXTRACTSCAN": "31966", "SCANS": "31966", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5319000000-34ceb4afc62d4f44be4e"}, "peaks": [[57.0341, 121.0], [57.5494, 77.0], [59.013401, 232.0], [66.725899, 69.0], [67.310799, 75.0], [70.004799, 86.0], [72.992798, 178.0], [73.029297, 128.0], [77.609001, 92.0], [85.029404, 135.0], [85.065804, 74.0], [87.008598, 185.0], [87.045197, 90.0], [89.067299, 69.0], [94.274803, 86.0], [95.2882, 70.0], [100.953598, 73.0], [113.024498, 100.0], [121.065498, 103.0], [123.045303, 93.0], [125.060699, 86.0], [127.039902, 79.0], [139.076706, 111.0], [146.938095, 76.0], [149.097107, 117.0], [153.056198, 100.0], [155.322296, 81.0], [160.182205, 79.0], [165.0914, 80.0], [222.241699, 87.0], [223.267197, 76.0], [235.133606, 79.0], [247.928604, 73.0], [261.148193, 85.0], [289.145111, 86.0], [289.180786, 99.0], [307.154999, 120.0], [307.190796, 120.0], [315.160095, 90.0], [333.132812, 95.0], [333.171204, 277.0], [351.097595, 83.0], [351.14389, 162.0], [351.181305, 337.0], [377.160309, 121.0], [395.134003, 306.0], [395.17041, 999.0], [395.206512, 256.0], [395.231293, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 784.4252 Da; putative annotation: N/A; putative formula: C54H52N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "963.481000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_27RF40631_NEG:scan:948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353506", "EXTRACTSCAN": "31967", "SCANS": "31967", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2310000209-a648dca0f210d581715f"}, "peaks": [[71.012497, 99.0], [89.023499, 152.0], [101.022598, 153.0], [113.023499, 71.0], [119.0336, 119.0], [123.6492, 33.0], [161.044495, 50.0], [218.529404, 32.0], [265.575409, 29.0], [293.124695, 51.0], [294.126709, 57.0], [737.416809, 54.0], [755.425415, 195.0], [917.477112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 152.12 Da; putative annotation: N/A; putative formula: C10H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.160000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:10_ALA_ester_V70_NMBHA_F2:scan:1048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353507", "EXTRACTSCAN": "31968", "SCANS": "31968", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002b-1952000000-d9ba9902ac614e6cce98"}, "peaks": [[51.047199, 34.0], [58.005798, 32.0], [58.4506, 28.0], [59.013599, 83.0], [71.013802, 37.0], [72.042198, 29.0], [89.558899, 31.0], [96.377899, 30.0], [101.0242, 210.0], [110.603996, 29.0], [169.123199, 53.0], [181.216095, 30.0], [196.894897, 68.0], [197.118301, 999.0], [199.133896, 144.0], [209.118607, 41.0], [227.128906, 608.0], [229.448303, 29.0], [239.128998, 40.0], [247.574707, 32.0], [263.129211, 51.0], [299.149689, 59.0], [310.513092, 31.0], [317.160889, 359.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylglucosaminylasparagine (delta mass: 57.0221 Da; putative annotation: N/A; putative formula: C2H3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.148000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:6866", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353508", "EXTRACTSCAN": "31969", "SCANS": "31969", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-9200000000-2a414c6f15f8ea350907"}, "peaks": [[59.012901, 104.0], [59.013199, 205.0], [59.013401, 305.0], [59.013599, 284.0], [59.013802, 176.0], [73.039597, 136.0], [73.039902, 428.0], [73.040199, 750.0], [73.040497, 999.0], [73.040802, 801.0], [73.0411, 474.0], [73.041397, 170.0], [74.0242, 89.0], [74.024498, 127.0], [74.024803, 111.0], [78.958603, 109.0], [78.9589, 152.0], [78.959198, 126.0], [83.025101, 100.0], [93.045601, 132.0], [93.045998, 124.0], [96.007698, 95.0], [96.008202, 317.0], [96.008598, 576.0], [96.009102, 800.0], [96.009499, 675.0], [96.010002, 408.0], [96.010399, 161.0], [99.055397, 111.0], [99.055901, 192.0], [99.056396, 252.0], [99.056801, 198.0], [99.057297, 116.0], [110.024597, 97.0], [111.055199, 91.0], [111.055702, 162.0], [111.056297, 218.0], [111.056801, 178.0], [111.057404, 106.0], [119.024902, 94.0], [170.054993, 132.0], [170.056, 237.0], [170.057098, 323.0], [170.058105, 266.0], [170.059204, 159.0], [179.045502, 125.0], [179.0466, 142.0], [179.047806, 100.0], [253.093399, 120.0], [253.095306, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 798.5156 Da; putative annotation: N/A; putative formula: C45H66N8O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1009.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Final:scan:13657", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353509", "EXTRACTSCAN": "31970", "SCANS": "31970", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-5948000000-50334a996ddb35ae8731"}, "peaks": [[56.212898, 56.0], [59.0131, 157.0], [59.743198, 56.0], [71.013199, 175.0], [80.823898, 57.0], [85.028999, 130.0], [87.569, 81.0], [89.0242, 305.0], [91.912804, 78.0], [101.0242, 309.0], [112.985703, 247.0], [113.024498, 87.0], [115.920898, 76.0], [118.216103, 62.0], [119.034798, 81.0], [130.943695, 65.0], [134.449203, 68.0], [142.016998, 65.0], [146.742493, 63.0], [152.9272, 82.0], [156.571793, 70.0], [160.282104, 77.0], [161.463593, 72.0], [163.850403, 69.0], [171.102707, 169.0], [209.994003, 67.0], [211.0746, 71.0], [211.133804, 120.0], [232.485001, 66.0], [243.013702, 62.0], [255.232407, 433.0], [276.928314, 69.0], [325.201904, 64.0], [327.217896, 999.0], [328.221497, 181.0], [380.417786, 71.0], [387.096405, 85.0], [397.134796, 155.0], [514.986511, 77.0], [683.756897, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 66.8966 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "378.026000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Final:scan:10479", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353510", "EXTRACTSCAN": "31971", "SCANS": "31971", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-3924000000-fa4bdccd549cdc1966c4"}, "peaks": [[56.415401, 45.0], [56.679901, 47.0], [58.466499, 44.0], [62.216801, 48.0], [64.154297, 48.0], [66.220901, 40.0], [71.123497, 44.0], [71.228302, 49.0], [75.413597, 45.0], [76.569, 52.0], [78.942596, 51.0], [82.191498, 50.0], [83.049698, 160.0], [87.875298, 58.0], [89.082199, 53.0], [93.034103, 178.0], [109.029297, 67.0], [111.044998, 116.0], [121.029404, 124.0], [122.013901, 50.0], [137.024399, 127.0], [142.385498, 56.0], [144.404602, 49.0], [146.961197, 197.0], [147.044601, 53.0], [147.498596, 60.0], [155.034805, 100.0], [161.986099, 49.0], [174.955902, 999.0], [174.962997, 87.0], [179.107697, 57.0], [189.092102, 253.0], [205.087097, 77.0], [237.113098, 83.0], [268.001709, 83.0], [283.995911, 310.0], [292.002197, 121.0], [311.129395, 134.0], [338.260406, 60.0], [343.155212, 634.0], [345.664886, 64.0], [350.030304, 81.0], [378.026093, 370.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 74.0352 Da; putative annotation: N/A; putative formula: C3H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_93_T10_NEG:scan:4115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353511", "EXTRACTSCAN": "31972", "SCANS": "31972", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9610000000-755187c9b2b49a8d979f"}, "peaks": [[57.034, 100.0], [57.034401, 90.0], [71.012398, 117.0], [71.013, 182.0], [71.013496, 200.0], [71.014099, 156.0], [73.028801, 96.0], [73.029404, 102.0], [75.007004, 323.0], [75.007599, 660.0], [75.008202, 999.0], [75.008904, 933.0], [75.009499, 584.0], [75.010101, 256.0], [85.027901, 299.0], [85.028603, 546.0], [85.029404, 744.0], [85.030098, 591.0], [85.030899, 337.0], [85.031601, 97.0], [108.607697, 92.0], [113.023003, 102.0], [113.024101, 121.0], [113.025299, 100.0], [123.042297, 217.0], [123.043602, 416.0], [123.044899, 591.0], [123.046204, 500.0], [123.047501, 294.0], [123.048798, 104.0], [150.0905, 89.0], [151.036697, 125.0], [151.038406, 288.0], [151.040207, 349.0], [151.041901, 247.0], [151.043701, 109.0], [167.030197, 121.0], [167.032196, 284.0], [167.034302, 393.0], [167.036301, 346.0], [167.0383, 214.0], [169.038101, 105.0], [169.0401, 96.0], [249.007202, 109.0], [249.010895, 102.0], [249.055695, 232.0], [249.059402, 392.0], [249.063095, 422.0], [249.066803, 267.0], [249.070602, 117.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 56.0542 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:2197", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353512", "EXTRACTSCAN": "31973", "SCANS": "31973", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0950000000-88e6f3b36d203cc80f98"}, "peaks": [[117.053703, 999.0], [160.076797, 151.0], [175.037506, 158.0], [205.049606, 256.0], [249.098206, 471.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 82.4646 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S022:scan:4548", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353513", "EXTRACTSCAN": "31974", "SCANS": "31974", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0690000000-4422ae9068aa3964872f"}, "peaks": [[113.020302, 93.0], [119.050003, 14.0], [133.028702, 173.0], [134.037796, 230.0], [135.039398, 15.0], [149.065796, 107.0], [175.020493, 50.0], [178.024506, 125.0], [178.037003, 33.0], [193.0504, 700.0], [194.052902, 140.0], [270.086395, 62.0], [271.092712, 21.0], [272.042999, 196.0], [273.008514, 999.0], [273.056213, 505.0], [273.101288, 170.0], [273.133087, 104.0], [274.005096, 268.0], [275.007507, 62.0], [275.076111, 83.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 99.0479 Da; putative annotation: N/A; putative formula: C8H5NO-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S2_W1:scan:1432", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353514", "EXTRACTSCAN": "31975", "SCANS": "31975", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-2920000000-64c2bf8c2644730dc62d"}, "peaks": [[59.0145, 409.0], [60.019501, 26.0], [70.030602, 112.0], [75.009598, 19.0], [79.9571, 139.0], [84.045303, 81.0], [85.030296, 205.0], [89.027298, 63.0], [91.0578, 95.0], [94.027603, 43.0], [94.9823, 43.0], [112.0401, 235.0], [112.048798, 47.0], [113.037598, 94.0], [115.040802, 48.0], [116.052101, 72.0], [118.065002, 145.0], [118.076302, 48.0], [125.047897, 174.0], [130.089905, 51.0], [138.052704, 52.0], [144.046997, 80.0], [144.082306, 80.0], [147.065506, 54.0], [151.045898, 82.0], [156.079895, 166.0], [156.102097, 999.0], [169.063507, 397.0], [170.064606, 927.0], [186.075897, 61.0], [198.092697, 94.0], [200.093002, 550.0], [202.110703, 63.0], [216.085403, 65.0], [216.1017, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 130.0436 Da; putative annotation: N/A; putative formula: C2H6N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.079000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T37_Final:scan:497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353515", "EXTRACTSCAN": "31976", "SCANS": "31976", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ki-3912000000-aa2d20d50c5aaaaeac31"}, "peaks": [[59.013199, 90.0], [61.009499, 67.0], [71.013298, 107.0], [72.992599, 25.0], [73.0289, 38.0], [75.008202, 153.0], [78.958504, 90.0], [85.029099, 269.0], [87.008301, 70.0], [87.925102, 27.0], [89.024101, 98.0], [91.9133, 28.0], [95.013496, 29.0], [99.008598, 452.0], [100.011902, 27.0], [101.004997, 25.0], [101.024399, 83.0], [103.003601, 55.0], [103.919899, 31.0], [110.985298, 203.0], [111.988701, 27.0], [112.985497, 41.0], [113.024498, 606.0], [115.020798, 107.0], [117.019203, 41.0], [123.946503, 29.0], [127.0401, 28.0], [129.019394, 55.0], [131.034805, 40.0], [132.030197, 23.0], [135.029907, 763.0], [136.033005, 46.0], [160.0298, 56.0], [161.026306, 606.0], [165.040298, 503.0], [171.030106, 87.0], [175.024704, 66.0], [179.056, 72.0], [187.041901, 33.0], [189.040405, 35.0], [193.034897, 79.0], [206.959396, 58.0], [210.069794, 31.0], [232.051498, 26.0], [233.047501, 321.0], [263.057312, 76.0], [293.068604, 111.0], [322.082794, 111.0], [323.06131, 38.0], [323.07901, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 300.2094 Da; putative annotation: N/A; putative formula: C20H28O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "641.318000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ167_neg_1:scan:3119", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353516", "EXTRACTSCAN": "31977", "SCANS": "31977", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066s-9351000000-bb5810761800be47cfa3"}, "peaks": [[50.509998, 146.0], [56.518101, 116.0], [57.033699, 346.0], [59.012798, 297.0], [71.012802, 257.0], [76.9272, 106.0], [78.917801, 123.0], [87.007698, 134.0], [89.023804, 135.0], [96.959, 378.0], [99.043999, 292.0], [99.281898, 118.0], [101.023499, 342.0], [113.024002, 191.0], [137.401505, 123.0], [142.066605, 106.0], [161.045395, 230.0], [218.624405, 999.0], [254.298599, 115.0], [265.148895, 133.0], [273.223389, 211.0], [285.282288, 113.0], [303.161987, 158.0], [317.208405, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 170.1243 Da; putative annotation: N/A; putative formula: C9H18N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "363.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081878:F0060070:scan:1480", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353517", "EXTRACTSCAN": "31978", "SCANS": "31978", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0590000000-c61699cfb3dec0098dba"}, "peaks": [[85.029503, 10.0], [113.024399, 124.0], [131.433197, 10.0], [131.447906, 12.0], [131.467102, 15.0], [131.479706, 17.0], [131.485504, 25.0], [131.492599, 12.0], [131.508698, 10.0], [131.514008, 15.0], [131.519806, 10.0], [131.523499, 12.0], [175.024506, 112.0], [187.133698, 141.0], [193.035095, 113.0], [283.118713, 27.0], [284.109192, 11.0], [284.128815, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Methylnaphthalen-2-ol (delta mass: 9.9758 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "167.042000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048172blank_2Philic_P3c5_01_14237:scan:3454", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353518", "EXTRACTSCAN": "31979", "SCANS": "31979", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014l-3900000000-ed356a12e28a3cd9bea7"}, "peaks": [[25.8685, 19.0], [26.965099, 21.0], [38.239101, 21.0], [41.998501, 233.0], [42.1492, 35.0], [48.689999, 19.0], [54.570202, 19.0], [65.015297, 123.0], [66.097, 92.0], [72.008797, 194.0], [72.8918, 104.0], [72.991699, 62.0], [75.008102, 185.0], [79.286201, 21.0], [79.957802, 87.0], [90.009102, 360.0], [97.292198, 31.0], [107.2295, 21.0], [108.0214, 87.0], [112.244102, 21.0], [114.011497, 264.0], [114.277702, 21.0], [114.419296, 54.0], [123.549599, 44.0], [124.003899, 123.0], [124.148598, 31.0], [125.035599, 131.0], [127.051201, 117.0], [139.054199, 127.0], [140.026093, 252.0], [140.087006, 50.0], [140.287292, 35.0], [140.5159, 62.0], [140.744705, 50.0], [140.765396, 65.0], [141.020905, 275.0], [141.076599, 65.0], [141.1008, 42.0], [142.048294, 94.0], [148.467606, 21.0], [150.729706, 71.0], [151.922104, 21.0], [153.433502, 35.0], [158.000198, 21.0], [165.713104, 46.0], [166.0186, 999.0], [166.826294, 33.0], [167.0215, 160.0], [167.044693, 358.0], [167.180893, 21.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 557.3903 Da; putative annotation: N/A; putative formula: C34H55NO3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "720.451000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097029_n:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353519", "EXTRACTSCAN": "31980", "SCANS": "31980", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9500001000-93bcf4bd411720cb953b"}, "peaks": [[51.5564, 110.0], [59.012299, 969.0], [67.3461, 131.0], [71.012299, 530.0], [73.360001, 119.0], [78.957298, 152.0], [85.027702, 163.0], [89.022903, 999.0], [92.967697, 143.0], [101.023003, 648.0], [112.983803, 138.0], [113.0233, 316.0], [119.0336, 288.0], [130.067307, 159.0], [145.049301, 187.0], [170.872498, 141.0], [184.061493, 181.0], [207.2547, 167.0], [207.445404, 152.0], [340.760986, 171.0], [674.450989, 423.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 96.0214 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353520", "EXTRACTSCAN": "31981", "SCANS": "31981", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7890000000-b831b29e2d331dbfa235"}, "peaks": [[59.012699, 358.0], [69.0336, 126.0], [71.012802, 175.0], [72.992104, 247.0], [73.028297, 189.0], [75.0075, 137.0], [83.012703, 91.0], [83.048599, 87.0], [85.028297, 208.0], [87.007797, 120.0], [87.043701, 177.0], [97.028603, 181.0], [99.044296, 163.0], [100.0392, 365.0], [101.023102, 187.0], [109.064102, 155.0], [111.044197, 155.0], [112.0392, 208.0], [113.023003, 128.0], [113.058899, 101.0], [115.039101, 160.0], [123.044502, 104.0], [125.059601, 156.0], [127.038803, 142.0], [131.034195, 112.0], [137.060806, 115.0], [139.039001, 106.0], [153.054504, 127.0], [168.889893, 137.0], [221.007095, 101.0], [221.027206, 452.0], [271.082886, 191.0], [271.115387, 100.0], [289.09201, 999.0], [289.128387, 842.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-carboxylic acid, 1-(5-fluoropentyl)- (delta mass: 67.9921 Da; putative annotation: N/A; putative formula: C2HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "316.101000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_15_HILICneg:scan:10166", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353521", "EXTRACTSCAN": "31982", "SCANS": "31982", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0922000000-d42b2e9ac087201af948"}, "peaks": [[101.024803, 81.0], [112.985703, 101.0], [116.0718, 999.0], [126.205803, 53.0], [144.915604, 51.0], [146.036407, 174.0], [159.584305, 56.0], [188.093307, 105.0], [210.075607, 173.0], [211.973206, 66.0], [244.170303, 79.0], [248.115204, 66.0], [258.408386, 54.0], [283.98941, 57.0], [314.001892, 122.0], [316.019012, 134.0], [316.123901, 103.0], [316.189392, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Platyphylloside (delta mass: 78.161 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.358000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T8_Pre:scan:12315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353522", "EXTRACTSCAN": "31983", "SCANS": "31983", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kmr-9610000000-676be722554998be21a5"}, "peaks": [[50.019901, 106.0], [53.139301, 123.0], [54.593498, 113.0], [57.8955, 114.0], [59.0131, 530.0], [62.079201, 113.0], [66.784897, 116.0], [71.011703, 108.0], [71.013298, 973.0], [71.156303, 120.0], [73.028999, 285.0], [73.054901, 124.0], [77.163399, 127.0], [79.405296, 125.0], [81.8452, 139.0], [83.717003, 120.0], [84.292702, 124.0], [85.028999, 368.0], [85.459099, 149.0], [89.024101, 421.0], [91.9142, 314.0], [99.1884, 153.0], [100.5905, 198.0], [101.0243, 999.0], [103.417503, 137.0], [113.024498, 407.0], [113.884003, 131.0], [118.273499, 152.0], [119.034897, 176.0], [125.024399, 192.0], [135.384201, 133.0], [169.014297, 331.0], [183.138901, 259.0], [199.825806, 147.0], [220.496307, 135.0], [225.113297, 220.0], [227.128601, 218.0], [235.377197, 154.0], [243.124298, 154.0], [283.650085, 173.0], [507.352386, 421.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 206.1309 Da; putative annotation: N/A; putative formula: C13H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "563.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:B3_Apple_Apple1:scan:969", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353523", "EXTRACTSCAN": "31984", "SCANS": "31984", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-0d19f8ccc8bc086e3537"}, "peaks": [[59.013199, 136.0], [71.0131, 193.0], [72.9925, 133.0], [73.029099, 33.0], [75.0084, 176.0], [85.028801, 40.0], [89.0242, 184.0], [97.029404, 12.0], [101.0243, 101.0], [113.024597, 57.0], [125.024101, 39.0], [129.092194, 14.0], [131.034897, 72.0], [149.046097, 63.0], [151.076004, 11.0], [152.0849, 69.0], [153.091507, 122.0], [161.046295, 24.0], [175.097107, 999.0], [176.101303, 240.0], [176.998199, 32.0], [177.1026, 71.0], [191.058197, 22.0], [205.123596, 150.0], [223.132507, 11.0], [293.09021, 13.0], [385.186188, 34.0], [517.226379, 136.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 94.0784 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_G9:scan:740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353524", "EXTRACTSCAN": "31985", "SCANS": "31985", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-8950000000-a12582e9895b6a89ef0f"}, "peaks": [[50.335499, 81.0], [50.7117, 89.0], [51.6567, 83.0], [54.681702, 77.0], [57.033699, 99.0], [59.013199, 705.0], [75.0084, 999.0], [85.0289, 108.0], [87.044998, 111.0], [97.066399, 132.0], [99.008797, 292.0], [111.0821, 126.0], [113.061302, 108.0], [115.076599, 141.0], [124.3395, 102.0], [125.061096, 118.0], [125.097198, 697.0], [136.558807, 124.0], [159.1026, 245.0], [165.330795, 114.0], [169.087799, 138.0], [171.102707, 114.0], [187.097794, 801.0], [201.113205, 549.0], [261.134308, 835.0], [271.096893, 187.0], [273.13501, 117.0], [319.138885, 204.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 228.1157 Da; putative annotation: N/A; putative formula: C8H16N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_2:scan:2504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353525", "EXTRACTSCAN": "31986", "SCANS": "31986", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ea-9700010000-4c8b22c9e5ae3844a901"}, "peaks": [[55.018002, 187.0], [57.033901, 208.0], [59.012901, 409.0], [69.033997, 174.0], [71.013, 280.0], [72.992203, 371.0], [73.028503, 996.0], [75.007896, 156.0], [79.956299, 585.0], [80.964104, 999.0], [81.033897, 196.0], [83.013, 165.0], [83.049797, 164.0], [85.028297, 202.0], [87.007797, 366.0], [93.033897, 177.0], [95.049599, 248.0], [97.028801, 316.0], [99.007896, 394.0], [99.044296, 185.0], [101.023697, 217.0], [107.049698, 154.0], [109.065002, 247.0], [111.008003, 305.0], [111.044601, 435.0], [113.023003, 231.0], [113.060097, 192.0], [116.928001, 431.0], [121.065201, 187.0], [123.0448, 312.0], [125.023598, 267.0], [135.0448, 183.0], [135.080093, 180.0], [137.059998, 191.0], [139.039597, 270.0], [149.060898, 244.0], [151.075607, 246.0], [155.034698, 180.0], [165.055405, 158.0], [167.070404, 182.0], [173.060898, 167.0], [175.076202, 194.0], [177.056, 186.0], [191.070801, 162.0], [225.747192, 173.0], [245.118393, 153.0], [271.133301, 184.0], [297.113007, 196.0], [553.191223, 169.0], [597.196716, 795.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 402.263 Da; putative annotation: N/A; putative formula: C22H34N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.324000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_24_Col_FR_1h_5ul_ddms2:scan:3731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353526", "EXTRACTSCAN": "31987", "SCANS": "31987", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9622000000-589dcd9753eab1fc6cdd"}, "peaks": [[59.012798, 999.0], [71.012901, 642.0], [71.222, 107.0], [73.028603, 129.0], [73.987999, 104.0], [85.028503, 207.0], [87.007797, 269.0], [89.023399, 363.0], [92.164398, 119.0], [101.023399, 471.0], [109.447601, 109.0], [109.565102, 127.0], [113.023499, 270.0], [117.111397, 94.0], [118.809402, 122.0], [119.033897, 185.0], [121.409897, 114.0], [142.917099, 114.0], [152.102203, 99.0], [161.720901, 102.0], [163.065506, 127.0], [192.963593, 129.0], [193.451401, 116.0], [201.968597, 120.0], [254.626404, 104.0], [271.051086, 114.0], [272.978302, 130.0], [280.481598, 117.0], [288.268188, 100.0], [315.028503, 134.0], [331.435089, 108.0], [332.674408, 129.0], [357.264313, 481.0], [556.157471, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 42.0832 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_F9:scan:972", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353527", "EXTRACTSCAN": "31988", "SCANS": "31988", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-5920000000-423816ff35337c6bde30"}, "peaks": [[59.013199, 898.0], [59.087101, 157.0], [71.013298, 881.0], [76.468903, 180.0], [80.643402, 171.0], [84.021301, 181.0], [89.0243, 255.0], [99.008499, 894.0], [99.081299, 274.0], [111.081398, 707.0], [127.112701, 937.0], [129.092102, 999.0], [137.097198, 792.0], [148.069199, 162.0], [153.0923, 466.0], [155.108704, 463.0], [171.103104, 634.0], [181.087601, 621.0], [199.0979, 359.0], [199.134903, 438.0], [217.052902, 959.0], [217.108597, 579.0], [217.144897, 454.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 174.1049 Da; putative annotation: N/A; putative formula: C5H14N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep3:scan:1958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353528", "EXTRACTSCAN": "31989", "SCANS": "31989", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9600060000-62f2e5ca88079ad07307"}, "peaks": [[57.033699, 127.0], [59.013, 188.0], [69.033699, 80.0], [71.0131, 142.0], [72.991997, 211.0], [73.028503, 262.0], [75.007896, 93.0], [78.958397, 83.0], [79.956299, 276.0], [80.964401, 387.0], [85.028503, 151.0], [87.008003, 264.0], [87.044197, 81.0], [95.0495, 121.0], [96.959503, 189.0], [97.028801, 106.0], [99.008102, 148.0], [99.044601, 102.0], [101.023499, 115.0], [109.028702, 91.0], [109.0653, 80.0], [111.008301, 85.0], [111.044701, 153.0], [113.023697, 189.0], [113.060402, 95.0], [121.064796, 115.0], [123.044403, 121.0], [125.0242, 121.0], [125.060204, 83.0], [135.080902, 83.0], [137.060104, 111.0], [139.039902, 92.0], [139.076004, 81.0], [141.054901, 79.0], [151.076004, 92.0], [153.054794, 90.0], [163.075897, 86.0], [179.070496, 93.0], [191.1073, 77.0], [193.0867, 89.0], [219.226303, 201.0], [303.361908, 169.0], [481.174988, 87.0], [499.171692, 79.0], [499.219604, 89.0], [511.146393, 89.0], [525.16217, 163.0], [543.116882, 166.0], [543.160889, 999.0], [543.2052, 661.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-(5-Methoxy-1H-indol-3-yl)propanoic acid (delta mass: 18.025 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.107000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P97:scan:17100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353529", "EXTRACTSCAN": "31990", "SCANS": "31990", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f96-0950000000-b233dc41bbda945c2543"}, "peaks": [[148.054504, 453.0], [149.098495, 572.0], [164.085007, 651.0], [175.073303, 486.0], [177.059494, 500.0], [177.093307, 309.0], [177.095398, 651.0], [177.717697, 158.0], [178.097, 631.0], [192.114502, 335.0], [192.114502, 703.0], [192.116699, 486.0], [192.116699, 644.0], [192.116699, 999.0], [203.071594, 802.0], [203.073898, 979.0], [217.088898, 539.0], [218.092102, 197.0], [218.096802, 184.0], [223.026505, 66.0], [236.103104, 822.0], [236.105499, 552.0], [236.120193, 440.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 74.0002 Da; putative annotation: N/A; putative formula: C2H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "237.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_50LM_BESC-448-Clat-LM_3_Rg70to1050-CE205060-leaf-S1_Run302:scan:2277", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353530", "EXTRACTSCAN": "31991", "SCANS": "31991", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nt9-7930000000-4536d80c2da6fd9f8cb4"}, "peaks": [[52.343201, 18.0], [55.018101, 105.0], [57.033901, 95.0], [63.181801, 23.0], [69.601997, 23.0], [71.013298, 538.0], [72.992699, 155.0], [73.029099, 76.0], [75.008301, 58.0], [79.956802, 26.0], [83.013496, 349.0], [85.029198, 270.0], [85.164803, 24.0], [86.000504, 37.0], [87.008499, 116.0], [88.505203, 22.0], [92.980301, 23.0], [99.009003, 62.0], [101.024498, 282.0], [101.042999, 280.0], [101.615303, 23.0], [103.039703, 46.0], [109.8591, 25.0], [111.008698, 999.0], [117.391602, 24.0], [129.019394, 109.0], [131.053604, 54.0], [137.917206, 29.0], [143.035004, 38.0], [147.029007, 33.0], [149.063995, 357.0], [161.045395, 41.0], [161.732803, 25.0], [166.380493, 24.0], [187.024902, 65.0], [203.5186, 29.0], [205.035202, 748.0], [237.0439, 69.0], [237.079605, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 598.5176 Da; putative annotation: N/A; putative formula: C36H70O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "759.563000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D003d0:scan:3483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353531", "EXTRACTSCAN": "31992", "SCANS": "31992", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4590100000-da1fc9333a688a5f689e"}, "peaks": [[50.275799, 52.0], [51.3568, 56.0], [53.096298, 52.0], [59.012501, 88.0], [59.264999, 63.0], [70.553101, 58.0], [71.0121, 96.0], [85.028099, 76.0], [101.0233, 118.0], [113.023201, 94.0], [116.302399, 74.0], [149.6548, 76.0], [158.485199, 75.0], [161.044403, 103.0], [189.794098, 73.0], [255.233307, 999.0], [264.927887, 73.0], [426.455811, 75.0], [462.225311, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 637.3365 Da; putative annotation: N/A; putative formula: C35H47N3O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "978.445000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG50-4_neg:scan:8818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353532", "EXTRACTSCAN": "31993", "SCANS": "31993", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000002049-42bc27a4dbebdcb3fcdd"}, "peaks": [[143.030701, 14.0], [329.229614, 129.0], [541.280823, 40.0], [653.3349, 44.0], [654.341492, 87.0], [695.329529, 30.0], [696.343689, 120.0], [696.35968, 210.0], [696.393677, 53.0], [738.338684, 62.0], [756.375183, 23.0], [815.374573, 32.0], [815.402771, 65.0], [816.397522, 349.0], [857.39502, 50.0], [858.344299, 75.0], [858.390198, 283.0], [858.41571, 167.0], [893.3974, 51.0], [900.411926, 34.0], [918.420227, 181.0], [918.447571, 52.0], [932.315186, 17.0], [934.476685, 122.0], [977.432007, 71.0], [978.380371, 124.0], [978.414917, 151.0], [978.451111, 999.0], [978.494019, 257.0], [978.559814, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 40.0 eV (delta mass: 72.7552 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.801000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_31_HILICneg:scan:12545", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353533", "EXTRACTSCAN": "31994", "SCANS": "31994", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6930000000-24f8abaee720dd2b3ea9"}, "peaks": [[40.202099, 39.0], [43.018902, 80.0], [55.019199, 94.0], [59.014, 608.0], [71.014, 167.0], [73.029701, 57.0], [83.014198, 92.0], [85.0298, 141.0], [101.024399, 414.0], [101.108498, 43.0], [113.024101, 92.0], [123.888901, 28.0], [123.902298, 999.0], [123.916603, 68.0], [131.036606, 67.0], [221.066101, 264.0], [221.799805, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 192.1502 Da; putative annotation: N/A; putative formula: C13H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.212000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN04_NEGATIVE_RPLC:scan:2494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353534", "EXTRACTSCAN": "31995", "SCANS": "31995", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9200100000-f56cacc21e7da7c51201"}, "peaks": [[54.166698, 83.0], [55.4044, 83.0], [57.033199, 179.0], [59.012299, 455.0], [61.515499, 88.0], [64.146896, 110.0], [71.012299, 513.0], [72.991501, 289.0], [75.007202, 725.0], [78.628403, 98.0], [78.920403, 89.0], [85.027901, 877.0], [86.937599, 92.0], [87.007202, 129.0], [89.022903, 213.0], [91.577499, 114.0], [91.792397, 117.0], [93.070198, 100.0], [95.012398, 149.0], [95.8797, 99.0], [96.958603, 271.0], [113.022797, 799.0], [163.908707, 93.0], [164.865906, 113.0], [191.143097, 105.0], [275.823608, 108.0], [358.454102, 117.0], [377.371094, 100.0], [429.211914, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 106.0782 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353535", "EXTRACTSCAN": "31996", "SCANS": "31996", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-5890000000-788a3f72c5ea58df1842"}, "peaks": [[57.0336, 153.0], [59.012798, 127.0], [71.012703, 60.0], [72.992203, 309.0], [73.028503, 152.0], [75.007896, 96.0], [85.028603, 76.0], [87.007599, 119.0], [87.044098, 103.0], [97.028297, 68.0], [97.064697, 60.0], [99.044296, 52.0], [109.065201, 60.0], [111.044502, 72.0], [113.023201, 75.0], [121.065201, 65.0], [123.081001, 57.0], [125.060204, 96.0], [127.039703, 60.0], [135.080795, 120.0], [137.060196, 65.0], [137.096603, 123.0], [139.076004, 78.0], [149.095901, 93.0], [151.075699, 129.0], [153.055099, 59.0], [153.0914, 128.0], [161.008301, 59.0], [161.096405, 107.0], [165.091797, 68.0], [167.070908, 57.0], [167.107101, 193.0], [177.0914, 81.0], [179.070801, 82.0], [179.107498, 110.0], [193.086594, 87.0], [193.123199, 85.0], [195.102203, 65.0], [219.102493, 73.0], [223.097198, 91.0], [225.749603, 66.0], [237.076202, 54.0], [237.1129, 98.0], [239.128906, 60.0], [255.123795, 112.0], [281.102509, 101.0], [281.137207, 62.0], [299.076508, 160.0], [299.113098, 999.0], [299.150085, 509.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 324.098 Da; putative annotation: N/A; putative formula: C13H25O3PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:16487_NEG:scan:499", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353536", "EXTRACTSCAN": "31997", "SCANS": "31997", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0912000000-032b607c159275df6f1a"}, "peaks": [[79.309196, 56.0], [97.0187, 56.0], [117.778801, 60.0], [119.034599, 121.0], [125.024597, 152.0], [159.030502, 68.0], [179.056107, 999.0], [221.066803, 297.0], [323.098511, 154.0], [341.109009, 159.0], [383.121307, 87.0], [677.547974, 77.0], [771.61908, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 262.1418 Da; putative annotation: 4-Hydroxyhexyl .beta.-D-glucopyranoside; putative formula: C12H22O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "441.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181029_JJ_KZ_Switchgrass_Greenhouse_Rhizo2_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Bot-T3-3-E228_IR002__287:scan:1560", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353537", "EXTRACTSCAN": "31998", "SCANS": "31998", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pj0-9324000000-379b970d4bcc386f7969"}, "peaks": [[59.012199, 999.0], [66.267502, 61.0], [67.309502, 64.0], [71.012199, 484.0], [73.027901, 160.0], [76.652496, 64.0], [76.656998, 68.0], [83.012497, 140.0], [85.028, 309.0], [99.007202, 102.0], [101.023102, 529.0], [110.297501, 66.0], [113.022598, 148.0], [118.720703, 67.0], [148.253006, 69.0], [161.044098, 140.0], [212.640503, 74.0], [220.449295, 71.0], [235.118301, 470.0], [281.037201, 71.0], [312.732208, 75.0], [339.615814, 78.0], [353.123199, 72.0], [381.132507, 124.0], [381.17511, 811.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Citrinin///(-)-citrinin CollisionEnergy:102040 (delta mass: 271.8483 Da; putative annotation: N/A; putative formula: H3O7P3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "520.925000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-12-Neg_01_5826:scan:5513", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353538", "EXTRACTSCAN": "31999", "SCANS": "31999", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ika-0941000000-0c3311f6c0e8adc273a8"}, "peaks": [[110.989899, 97.0], [111.853302, 62.0], [112.985397, 968.0], [113.088997, 51.0], [113.271896, 53.0], [113.4356, 73.0], [152.963593, 75.0], [152.981003, 197.0], [153.0634, 42.0], [154.750107, 71.0], [154.9729, 999.0], [155.061401, 49.0], [155.087204, 109.0], [155.160202, 40.0], [155.501907, 47.0], [155.524994, 62.0], [155.976501, 102.0], [156.470901, 71.0], [159.216705, 47.0], [175.346695, 47.0], [194.955597, 49.0], [196.968994, 155.0], [205.146103, 47.0], [205.840302, 66.0], [221.902206, 40.0], [248.849594, 142.0], [248.961105, 762.0], [248.996399, 47.0], [249.083801, 60.0], [249.123199, 40.0], [249.962296, 259.0], [249.983704, 55.0], [251.222107, 44.0], [268.947205, 93.0], [290.900208, 44.0], [333.227386, 111.0], [362.939301, 365.0], [384.935791, 117.0], [426.861206, 55.0], [426.92981, 53.0], [459.252899, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 286.1211 Da; putative annotation: N/A; putative formula: C10H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1941", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353539", "EXTRACTSCAN": "32000", "SCANS": "32000", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9820010000-ef171dfcdc9bc94e9b86"}, "peaks": [[57.033501, 273.0], [59.012798, 656.0], [71.012802, 441.0], [72.991997, 819.0], [73.028503, 841.0], [75.0075, 489.0], [78.917702, 292.0], [83.012802, 245.0], [83.049004, 176.0], [85.028503, 325.0], [87.007599, 448.0], [93.032997, 172.0], [95.049103, 243.0], [97.028297, 361.0], [99.007401, 298.0], [99.043999, 421.0], [101.0233, 232.0], [107.049103, 249.0], [109.028198, 221.0], [109.065002, 205.0], [111.007797, 213.0], [111.043999, 246.0], [113.023598, 276.0], [115.039299, 214.0], [116.927299, 451.0], [123.044296, 345.0], [125.023499, 295.0], [125.059502, 168.0], [127.038902, 234.0], [131.034698, 184.0], [137.060196, 312.0], [139.038895, 247.0], [139.075394, 169.0], [149.059204, 177.0], [160.840698, 220.0], [165.055206, 254.0], [167.070999, 211.0], [177.091705, 211.0], [179.070297, 208.0], [191.070999, 174.0], [193.085693, 188.0], [201.091904, 184.0], [203.107803, 166.0], [215.108307, 170.0], [222.755096, 438.0], [245.117996, 200.0], [259.098999, 196.0], [273.113403, 173.0], [303.131805, 198.0], [511.181213, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 687.6128 Da; putative annotation: N/A; putative formula: C39H81N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "866.669000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE30:scan:7871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353540", "EXTRACTSCAN": "32001", "SCANS": "32001", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fe0-9700000000-b84326721cb0084bc41d"}, "peaks": [[61.907501, 13.0], [71.012703, 649.0], [72.991997, 24.0], [73.028397, 21.0], [73.3545, 21.0], [78.958099, 31.0], [81.970299, 15.0], [83.012901, 26.0], [85.028603, 19.0], [87.007797, 63.0], [89.023499, 999.0], [95.013, 26.0], [101.023598, 701.0], [101.0299, 33.0], [113.023697, 367.0], [119.034401, 269.0], [131.034393, 29.0], [143.034698, 19.0], [152.995804, 82.0], [155.788605, 16.0], [161.0457, 76.0], [166.439697, 15.0], [179.057007, 52.0], [235.204895, 18.0], [283.263306, 121.0], [291.929596, 16.0], [359.297485, 17.0], [411.477386, 22.0], [415.326202, 17.0], [658.620605, 157.0], [724.06897, 31.0], [820.644592, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 58.0419 Da; putative annotation: N/A; putative formula: C3H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "249.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:295", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353541", "EXTRACTSCAN": "32002", "SCANS": "32002", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-9650000000-2225f7751385e8187049"}, "peaks": [[57.0336, 80.0], [59.012901, 281.0], [69.0336, 121.0], [71.012802, 175.0], [71.049202, 81.0], [72.991997, 204.0], [73.028397, 346.0], [75.007698, 209.0], [81.033401, 139.0], [83.049103, 316.0], [85.028397, 326.0], [87.007896, 708.0], [87.043999, 198.0], [93.033699, 184.0], [95.012703, 132.0], [96.959099, 297.0], [97.028603, 102.0], [99.007698, 146.0], [99.044098, 152.0], [101.023598, 135.0], [101.059196, 61.0], [111.044098, 358.0], [113.023499, 101.0], [115.0392, 271.0], [117.018501, 86.0], [125.059799, 98.0], [127.039497, 125.0], [129.018402, 88.0], [129.054794, 93.0], [131.033905, 151.0], [134.776093, 61.0], [137.023697, 84.0], [141.017197, 70.0], [143.0345, 113.0], [145.050095, 118.0], [155.0345, 135.0], [168.889008, 174.0], [169.0858, 67.0], [171.028503, 60.0], [180.912094, 153.0], [187.0616, 82.0], [187.096802, 85.0], [189.075806, 105.0], [217.035294, 168.0], [217.071396, 153.0], [222.174698, 186.0], [231.087097, 220.0], [248.973907, 500.0], [249.062195, 241.0], [249.097504, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 224.077 Da; putative annotation: N/A; putative formula: C10H12N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.112000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_4:scan:3649", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353542", "EXTRACTSCAN": "32003", "SCANS": "32003", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016u-4790300000-71a39cc76131df152cc9"}, "peaks": [[59.012402, 197.0], [65.226799, 47.0], [67.483398, 50.0], [71.012299, 88.0], [73.399902, 54.0], [74.023399, 104.0], [75.007202, 214.0], [79.955704, 84.0], [80.777397, 51.0], [85.028, 174.0], [89.023003, 207.0], [90.004402, 70.0], [96.0009, 54.0], [113.022598, 294.0], [124.005898, 136.0], [125.033897, 745.0], [128.033493, 86.0], [135.029007, 175.0], [144.065002, 160.0], [145.059799, 65.0], [162.251297, 52.0], [171.025803, 126.0], [175.023193, 67.0], [175.524704, 48.0], [178.016495, 65.0], [193.049606, 87.0], [198.938599, 74.0], [211.059204, 101.0], [223.681, 78.0], [241.069794, 237.0], [251.076996, 75.0], [253.080795, 81.0], [267.071503, 316.0], [272.044312, 91.0], [291.07019, 999.0], [297.004486, 53.0], [297.017212, 62.0], [297.056213, 640.0], [308.903595, 53.0], [327.087402, 65.0], [357.567505, 54.0], [375.449097, 54.0], [417.110901, 984.0], [417.174896, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 372.1208 Da; putative annotation: N/A; putative formula: C20H20O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "566.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P8_D2:scan:937", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353543", "EXTRACTSCAN": "32004", "SCANS": "32004", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-8709150000-78d222e558fac94bb69e"}, "peaks": [[59.013199, 333.0], [64.944298, 60.0], [71.013199, 263.0], [83.012901, 97.0], [85.029099, 146.0], [89.0243, 197.0], [101.0242, 313.0], [113.024597, 110.0], [119.034897, 77.0], [128.513504, 63.0], [141.044296, 63.0], [143.504105, 75.0], [153.670502, 61.0], [165.056107, 190.0], [243.716904, 67.0], [361.166107, 999.0], [389.115112, 80.0], [392.3638, 72.0], [401.736786, 91.0], [405.92749, 75.0], [506.633301, 76.0], [523.217712, 610.0], [551.542603, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 314.1163 Da; putative annotation: N/A; putative formula: C19H22S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2939", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353544", "EXTRACTSCAN": "32005", "SCANS": "32005", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-8940100000-a5d7de6b626bfc32125d"}, "peaks": [[57.0336, 218.0], [59.012901, 377.0], [69.033699, 145.0], [71.0131, 134.0], [72.992203, 237.0], [73.028397, 663.0], [75.007896, 117.0], [81.033401, 162.0], [83.0131, 123.0], [85.0289, 220.0], [87.007698, 269.0], [87.044197, 148.0], [95.048698, 150.0], [99.007896, 186.0], [99.044197, 159.0], [101.023499, 133.0], [107.048897, 137.0], [109.0289, 152.0], [109.065201, 123.0], [111.008301, 133.0], [111.044701, 178.0], [113.059303, 125.0], [113.214897, 129.0], [115.039299, 190.0], [123.044197, 217.0], [125.023598, 208.0], [125.060501, 217.0], [135.043304, 165.0], [137.060104, 126.0], [141.055405, 124.0], [149.059799, 124.0], [149.096603, 115.0], [151.075195, 205.0], [153.054306, 129.0], [163.0392, 118.0], [164.380096, 116.0], [169.051697, 123.0], [179.070404, 123.0], [203.107803, 116.0], [217.086807, 114.0], [218.940796, 999.0], [219.1026, 113.0], [222.793701, 116.0], [233.083603, 147.0], [233.117798, 113.0], [247.132507, 121.0], [303.148712, 186.0], [313.1091, 144.0], [419.215393, 129.0], [495.180908, 411.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 691.1251 Da; putative annotation: N/A; putative formula: C21H37N7O9S5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:831_SPC-WM_n:scan:6135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353545", "EXTRACTSCAN": "32006", "SCANS": "32006", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7c-5912003000-0fe0c19b3de2bb53ccf5"}, "peaks": [[85.029099, 44.0], [89.017799, 67.0], [89.023697, 999.0], [95.012703, 49.0], [101.023598, 787.0], [113.023697, 397.0], [119.033897, 243.0], [121.973099, 35.0], [131.034195, 81.0], [143.034393, 97.0], [149.0439, 54.0], [164.019196, 38.0], [179.0121, 37.0], [179.055603, 52.0], [181.878006, 37.0], [203.977295, 39.0], [239.238602, 51.0], [280.265106, 198.0], [286.854004, 50.0], [290.249786, 44.0], [305.040802, 214.0], [308.258087, 60.0], [335.332214, 110.0], [365.34259, 44.0], [381.33551, 76.0], [406.368408, 114.0], [644.599121, 590.0], [662.605408, 121.0], [715.357422, 57.0], [824.653381, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Skatole (delta mass: 170.7852 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "300.851000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E44_NEG:scan:9818", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353546", "EXTRACTSCAN": "32007", "SCANS": "32007", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2910000000-20868400d967c2d27850"}, "peaks": [[68.4422, 76.0], [71.762001, 98.0], [73.797096, 83.0], [99.9244, 317.0], [100.1166, 79.0], [100.868698, 76.0], [100.932503, 188.0], [115.919197, 999.0], [129.758194, 84.0], [130.942505, 276.0], [157.367905, 83.0], [169.7733, 87.0], [194.908707, 87.0], [216.954895, 91.0], [225.627304, 83.0], [227.198303, 92.0], [238.814697, 94.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannitol (delta mass: 442.2201 Da; putative annotation: N/A; putative formula: C22H34O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "623.292000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Final:scan:9927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353547", "EXTRACTSCAN": "32008", "SCANS": "32008", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-7900000000-b5e41eca1a3a66fe5401"}, "peaks": [[50.591301, 72.0], [52.3578, 70.0], [56.137901, 67.0], [59.013199, 999.0], [59.396099, 72.0], [64.589104, 65.0], [70.605202, 67.0], [71.013199, 102.0], [74.386597, 75.0], [80.276199, 70.0], [83.159103, 73.0], [84.6203, 72.0], [88.414703, 79.0], [89.024002, 101.0], [91.849297, 79.0], [91.912399, 171.0], [91.914902, 127.0], [98.054703, 88.0], [100.965103, 89.0], [101.0242, 112.0], [105.885002, 75.0], [113.024399, 189.0], [129.095596, 82.0], [134.061203, 490.0], [149.0457, 100.0], [149.096802, 229.0], [163.0513, 110.0], [167.107803, 587.0], [168.111099, 136.0], [168.520599, 83.0], [169.014603, 92.0], [178.051102, 386.0], [195.767303, 84.0], [198.321594, 94.0], [198.417206, 82.0], [231.875793, 87.0], [270.823792, 77.0], [279.725586, 83.0], [343.256104, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 518.2937 Da; putative annotation: N/A; putative formula: C35H38N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "859.403000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A9_GA9_01_8457:scan:357", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353548", "EXTRACTSCAN": "32009", "SCANS": "32009", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1961200470-05627e136bfff5420b81"}, "peaks": [[83.017303, 136.0], [87.007301, 129.0], [101.0242, 356.0], [112.984901, 125.0], [125.022301, 99.0], [131.033005, 230.0], [135.047699, 59.0], [139.041107, 58.0], [161.021896, 121.0], [161.045197, 253.0], [179.056107, 428.0], [180.052994, 90.0], [180.9758, 65.0], [203.051498, 82.0], [214.955597, 48.0], [220.146301, 89.0], [221.065903, 589.0], [222.069702, 101.0], [263.075989, 318.0], [275.987915, 38.0], [323.093689, 186.0], [332.117889, 45.0], [379.254089, 79.0], [409.252991, 57.0], [411.220886, 124.0], [414.281097, 42.0], [453.261292, 146.0], [454.269409, 124.0], [579.950073, 143.0], [656.052612, 89.0], [709.946716, 200.0], [710.019714, 66.0], [720.773926, 76.0], [747.392517, 53.0], [795.383972, 529.0], [796.367615, 82.0], [812.221313, 52.0], [813.400513, 999.0], [814.39502, 366.0], [816.223877, 54.0], [859.484619, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 78.0472 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S19_neg_1:scan:650", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353549", "EXTRACTSCAN": "32010", "SCANS": "32010", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5970000000-ad86b738ff47dd4d20be"}, "peaks": [[57.033699, 131.0], [57.572601, 93.0], [59.012798, 201.0], [62.017799, 85.0], [64.724701, 94.0], [71.0131, 132.0], [71.049301, 92.0], [72.992203, 125.0], [73.028503, 133.0], [85.028603, 263.0], [87.007896, 125.0], [87.044502, 104.0], [95.048798, 94.0], [97.028503, 98.0], [99.044098, 156.0], [111.044502, 217.0], [112.039597, 245.0], [113.024101, 147.0], [123.044403, 130.0], [125.060402, 199.0], [134.375198, 86.0], [135.043793, 117.0], [137.059906, 144.0], [139.075806, 112.0], [149.096497, 144.0], [151.076202, 144.0], [161.692596, 103.0], [163.817093, 100.0], [165.032104, 682.0], [186.929398, 131.0], [193.086899, 261.0], [209.023102, 999.0], [211.100204, 141.0], [224.927994, 188.0], [230.574005, 87.0], [237.076996, 135.0], [250.081406, 85.0], [255.087097, 512.0], [255.124603, 169.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 721.6576 Da; putative annotation: N/A; putative formula: C42H79N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "900.714000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:7961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353550", "EXTRACTSCAN": "32011", "SCANS": "32011", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-5902100000-261a284d41e4b2976a76"}, "peaks": [[78.958298, 61.0], [84.317596, 61.0], [85.028603, 70.0], [87.0075, 58.0], [89.023697, 999.0], [95.012802, 62.0], [101.023598, 789.0], [113.023499, 401.0], [119.033997, 194.0], [143.034897, 71.0], [152.9953, 453.0], [161.044006, 70.0], [221.870804, 57.0], [267.232391, 75.0], [305.026886, 164.0], [351.326202, 82.0], [364.326904, 75.0], [393.372803, 140.0], [448.415985, 384.0], [565.082825, 65.0], [664.958618, 57.0], [686.360779, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 127.0634 Da; putative annotation: N/A; putative formula: C6H9NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Afumgatus_MS2_neg:scan:927", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353551", "EXTRACTSCAN": "32012", "SCANS": "32012", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-4941000000-fcbd37ebb707f8e30bd5"}, "peaks": [[52.283401, 31.0], [59.012299, 185.0], [61.986801, 498.0], [66.039902, 33.0], [71.012299, 238.0], [72.983101, 34.0], [72.991402, 54.0], [73.028, 87.0], [81.981903, 43.0], [83.012604, 48.0], [85.028297, 36.0], [87.007202, 140.0], [88.0103, 56.0], [89.023102, 40.0], [92.022598, 69.0], [97.028503, 36.0], [99.0438, 68.0], [100.075401, 43.0], [101.022903, 48.0], [112.039101, 48.0], [116.070297, 673.0], [126.054703, 95.0], [127.019302, 75.0], [128.022903, 56.0], [128.070602, 127.0], [130.085693, 88.0], [134.440903, 42.0], [140.290802, 38.0], [142.049698, 705.0], [144.065506, 117.0], [145.030106, 43.0], [147.064804, 59.0], [150.054703, 41.0], [152.070297, 46.0], [154.086304, 47.0], [156.065598, 161.0], [166.343796, 35.0], [172.096695, 109.0], [174.075806, 468.0], [195.155106, 44.0], [198.029999, 44.0], [216.087402, 999.0], [229.051697, 47.0], [230.055695, 138.0], [258.96991, 36.0], [274.046509, 361.0], [288.109406, 206.0], [306.068298, 276.0], [306.119995, 352.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 560.2332 Da; putative annotation: N/A; putative formula: C24H48O6S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "723.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096957_n:scan:219", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353552", "EXTRACTSCAN": "32013", "SCANS": "32013", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-5910000000-de4525b341e77713ed4b"}, "peaks": [[54.5956, 116.0], [57.415298, 120.0], [69.833298, 116.0], [73.027901, 621.0], [77.6586, 127.0], [79.3274, 137.0], [83.0121, 454.0], [97.027702, 270.0], [101.022797, 999.0], [113.023201, 277.0], [113.190804, 172.0], [125.0233, 147.0], [131.033997, 147.0], [141.054398, 249.0], [145.048798, 141.0], [159.065094, 472.0], [161.0448, 853.0], [219.0867, 296.0], [245.281601, 157.0], [294.612701, 142.0], [359.776306, 170.0], [573.621582, 157.0], [693.03302, 184.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylose (delta mass: 246.1625 Da; putative annotation: N/A; putative formula: C16H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T2_neg_1:scan:2194", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353553", "EXTRACTSCAN": "32014", "SCANS": "32014", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-9614000000-35b8542188904381932f"}, "peaks": [[57.0336, 353.0], [59.012798, 583.0], [63.9613, 148.0], [71.012703, 178.0], [71.049202, 169.0], [72.992203, 273.0], [73.028503, 235.0], [75.007599, 129.0], [78.917702, 151.0], [79.956497, 531.0], [80.964302, 335.0], [83.049103, 191.0], [85.028297, 211.0], [85.064796, 174.0], [87.007797, 434.0], [87.0439, 196.0], [96.959099, 405.0], [97.064796, 273.0], [99.0439, 227.0], [111.044098, 191.0], [113.0233, 151.0], [113.0597, 196.0], [121.064796, 154.0], [123.044197, 144.0], [123.080399, 185.0], [125.059799, 180.0], [127.039001, 147.0], [135.080307, 143.0], [136.011993, 999.0], [137.060196, 297.0], [137.096802, 151.0], [139.075607, 229.0], [149.059906, 131.0], [151.075897, 175.0], [155.070206, 143.0], [161.096405, 135.0], [163.0755, 151.0], [177.091095, 137.0], [205.123398, 142.0], [217.124207, 127.0], [245.153793, 127.0], [271.170013, 155.0], [289.180786, 238.0], [333.170013, 169.0], [349.20459, 278.0], [351.141998, 169.0], [351.180115, 282.0], [395.061493, 398.0], [395.121002, 214.0], [395.170105, 915.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 118.0785 Da; putative annotation: N/A; putative formula: C9H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:1755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353554", "EXTRACTSCAN": "32015", "SCANS": "32015", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6946000000-f801c7cf2e16ca304119"}, "peaks": [[57.033401, 68.0], [59.012798, 129.0], [69.033401, 44.0], [71.012703, 81.0], [71.049103, 44.0], [72.991997, 129.0], [73.028397, 157.0], [75.007698, 54.0], [83.049202, 43.0], [85.028198, 104.0], [87.0075, 88.0], [95.048897, 50.0], [97.028397, 49.0], [97.064598, 43.0], [99.044098, 63.0], [109.064697, 50.0], [113.022903, 62.0], [121.064598, 69.0], [123.043999, 83.0], [123.080399, 72.0], [125.059402, 63.0], [135.080505, 75.0], [137.059799, 63.0], [137.095901, 46.0], [139.075302, 58.0], [147.080795, 56.0], [149.059601, 68.0], [149.095703, 128.0], [151.075302, 74.0], [151.112198, 69.0], [163.111893, 97.0], [165.0914, 107.0], [175.0755, 61.0], [175.111603, 62.0], [177.091003, 55.0], [191.106903, 46.0], [193.087204, 120.0], [193.121994, 104.0], [207.102005, 66.0], [219.102005, 71.0], [219.900497, 165.0], [237.074707, 45.0], [237.112701, 122.0], [251.127304, 52.0], [269.138092, 95.0], [281.102997, 89.0], [295.118988, 63.0], [313.092194, 185.0], [313.128906, 999.0], [313.165588, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 26.0514 Da; putative annotation: N/A; putative formula: C3H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E8_NEG:scan:2115", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353555", "EXTRACTSCAN": "32016", "SCANS": "32016", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07w9-1930000000-bb1cbfa8e5c13aee3203"}, "peaks": [[52.416599, 31.0], [57.033199, 66.0], [59.012299, 51.0], [68.695503, 31.0], [70.807701, 74.0], [70.810997, 36.0], [71.049004, 40.0], [73.028198, 50.0], [78.627098, 33.0], [83.048897, 205.0], [83.224899, 32.0], [95.049004, 34.0], [107.034798, 113.0], [109.064499, 421.0], [111.007401, 33.0], [111.080101, 819.0], [129.090698, 295.0], [130.419693, 34.0], [134.045898, 579.0], [139.038193, 56.0], [155.070206, 437.0], [172.999298, 107.0], [173.080902, 267.0], [174.040604, 42.0], [174.100098, 38.0], [199.060196, 493.0], [199.380402, 29.0], [216.990097, 52.0], [217.048294, 72.0], [217.070694, 999.0], [217.104904, 268.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 254.0951 Da; putative annotation: N/A; putative formula: C9H14N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2528", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353556", "EXTRACTSCAN": "32017", "SCANS": "32017", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06dj-9540100000-7a238e590eee7d0f0b1f"}, "peaks": [[55.017799, 140.0], [57.033699, 232.0], [59.012699, 505.0], [63.422901, 117.0], [67.0177, 113.0], [68.279701, 125.0], [71.012802, 213.0], [72.991997, 359.0], [73.028397, 639.0], [75.007797, 241.0], [83.012802, 234.0], [83.048798, 171.0], [83.0634, 134.0], [85.028397, 185.0], [86.710999, 143.0], [87.007599, 334.0], [87.044197, 125.0], [95.0494, 293.0], [97.028297, 397.0], [99.043297, 193.0], [101.023201, 226.0], [109.028503, 280.0], [111.007797, 228.0], [111.044197, 203.0], [113.0233, 212.0], [121.064697, 165.0], [123.044098, 179.0], [125.023499, 228.0], [125.060303, 154.0], [127.039001, 168.0], [135.044205, 138.0], [139.039902, 148.0], [151.0755, 152.0], [177.091705, 156.0], [179.070999, 156.0], [193.084793, 176.0], [201.091995, 221.0], [202.134796, 113.0], [211.074905, 151.0], [213.303207, 151.0], [219.537994, 999.0], [269.115692, 196.0], [277.145508, 130.0], [285.113403, 271.0], [299.12851, 186.0], [315.163605, 219.0], [424.281097, 132.0], [433.155212, 162.0], [465.165192, 379.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CYTIDINE (delta mass: 61.956 Da; putative annotation: N/A; putative formula: H-1O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.034000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:4585", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353557", "EXTRACTSCAN": "32018", "SCANS": "32018", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3920000000-7429775f67af87b31a31"}, "peaks": [[41.997601, 158.0], [43.634399, 68.0], [58.027802, 68.0], [61.983501, 158.0], [67.031601, 79.0], [73.022301, 68.0], [78.951897, 68.0], [80.962601, 68.0], [109.700699, 68.0], [110.0336, 999.0], [110.387703, 68.0], [110.863701, 68.0], [111.1465, 68.0], [111.454903, 68.0], [118.202599, 68.0], [132.034393, 68.0], [138.050705, 68.0], [180.078506, 68.0], [182.054703, 68.0], [192.996597, 79.0], [201.030807, 68.0], [203.046402, 68.0], [230.145294, 68.0], [239.067596, 68.0], [241.865906, 68.0], [260.063995, 68.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 143.0236 Da; putative annotation: N/A; putative formula: C6HN5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_C_5:scan:812", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353558", "EXTRACTSCAN": "32019", "SCANS": "32019", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-4900000000-305b3aaad0c5369b8b05"}, "peaks": [[58.028301, 13.0], [59.004902, 14.0], [59.012299, 486.0], [71.012299, 60.0], [78.957603, 35.0], [79.955803, 23.0], [80.963303, 22.0], [83.012199, 26.0], [86.023102, 296.0], [87.007103, 171.0], [89.022797, 192.0], [96.968002, 213.0], [98.059402, 10.0], [100.038696, 426.0], [101.022697, 339.0], [102.054298, 15.0], [119.033203, 248.0], [124.0056, 999.0], [124.989601, 269.0], [125.009804, 52.0], [126.001297, 47.0], [127.0495, 13.0], [128.033401, 46.0], [142.049194, 41.0], [145.059906, 72.0], [146.0439, 188.0], [160.059402, 46.0], [170.043594, 34.0], [171.004303, 28.0], [188.054901, 11.0], [200.054596, 25.0], [217.081299, 13.0], [217.117493, 36.0], [218.064896, 25.0], [220.080704, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 286.2309 Da; putative annotation: N/A; putative formula: C13H30N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_Cecal_El2243_12:scan:3105", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353559", "EXTRACTSCAN": "32020", "SCANS": "32020", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9810800000-4c166ad0eb9f6b165e21"}, "peaks": [[51.249699, 29.0], [51.252102, 17.0], [52.657299, 13.0], [52.665798, 13.0], [57.033401, 16.0], [59.012699, 47.0], [68.994598, 43.0], [71.012802, 115.0], [72.991997, 74.0], [75.007698, 369.0], [79.956299, 19.0], [80.963997, 39.0], [83.049301, 23.0], [85.028297, 201.0], [87.007698, 72.0], [89.023201, 39.0], [95.012802, 25.0], [99.007698, 45.0], [103.002602, 39.0], [107.049202, 51.0], [111.007202, 19.0], [112.984596, 193.0], [113.0233, 379.0], [113.032303, 21.0], [115.002899, 30.0], [115.318398, 14.0], [116.010399, 26.0], [117.018204, 38.0], [123.032402, 13.0], [124.006302, 27.0], [129.018799, 26.0], [130.997498, 16.0], [133.012695, 22.0], [136.990402, 24.0], [157.013504, 26.0], [175.023697, 70.0], [179.034805, 26.0], [193.034607, 38.0], [205.158707, 21.0], [213.0867, 24.0], [252.989899, 15.0], [254.782196, 14.0], [269.22641, 14.0], [272.994995, 21.0], [285.221802, 140.0], [442.228912, 16.0], [460.234192, 55.0], [460.997314, 30.0], [461.097198, 15.0], [461.254395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 140.084 Da; putative annotation: N/A; putative formula: C8H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:746", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353560", "EXTRACTSCAN": "32021", "SCANS": "32021", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9707000000-b2528477a2449ae41bea"}, "peaks": [[57.0336, 115.0], [59.012901, 269.0], [69.033699, 66.0], [71.012901, 107.0], [72.992203, 235.0], [73.028397, 180.0], [75.007698, 171.0], [83.012703, 85.0], [83.049202, 63.0], [85.028503, 186.0], [87.0075, 135.0], [87.0439, 85.0], [89.023499, 58.0], [95.048798, 106.0], [97.028397, 139.0], [97.064796, 58.0], [99.007599, 85.0], [99.0438, 148.0], [101.023102, 184.0], [109.028198, 66.0], [109.0644, 61.0], [110.023499, 56.0], [111.0439, 178.0], [113.0233, 167.0], [113.060097, 54.0], [115.038902, 169.0], [121.064499, 73.0], [124.039299, 117.0], [125.0233, 56.0], [125.0597, 93.0], [127.038803, 88.0], [131.033493, 55.0], [135.043594, 54.0], [137.059906, 88.0], [139.075302, 74.0], [143.034393, 51.0], [145.049606, 66.0], [149.059692, 54.0], [151.0746, 57.0], [157.049301, 95.0], [220.377396, 249.0], [303.146088, 60.0], [315.13681, 91.0], [333.105499, 105.0], [333.149109, 218.0], [341.12561, 227.0], [359.129608, 154.0], [377.087799, 57.0], [377.138611, 999.0], [377.180115, 123.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 318.2592 Da; putative annotation: N/A; putative formula: C20H35N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.300000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_C_1_NEG_C18:scan:10633", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353561", "EXTRACTSCAN": "32022", "SCANS": "32022", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-9407500000-d856b3cd354dd4eff626"}, "peaks": [[55.920399, 88.0], [59.013699, 298.0], [64.372704, 77.0], [69.134499, 78.0], [71.013802, 111.0], [72.993202, 90.0], [75.008598, 388.0], [79.8097, 80.0], [85.029297, 468.0], [113.0243, 596.0], [116.928596, 154.0], [235.153397, 73.0], [250.521698, 80.0], [317.213409, 220.0], [318.217285, 294.0], [319.221008, 622.0], [327.981598, 80.0], [335.256195, 94.0], [431.293396, 84.0], [495.336395, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 332.1078 Da; putative annotation: N/A; putative formula: C20H17N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "793.326000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-16-ESIneg_01_30840:scan:2891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353562", "EXTRACTSCAN": "32023", "SCANS": "32023", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0013329200-76ddf46baa3f1edae026"}, "peaks": [[153.975998, 138.0], [205.048996, 151.0], [206.058395, 121.0], [239.397095, 102.0], [280.117493, 140.0], [305.058105, 91.0], [336.155487, 116.0], [336.208099, 162.0], [338.148712, 83.0], [349.118896, 124.0], [371.191895, 151.0], [373.173096, 135.0], [386.148712, 99.0], [398.151794, 105.0], [402.174591, 132.0], [430.181702, 107.0], [434.168915, 88.0], [436.180603, 85.0], [459.176514, 143.0], [472.819092, 88.0], [476.186188, 215.0], [478.173401, 88.0], [479.18811, 138.0], [481.652313, 88.0], [493.125397, 107.0], [508.216003, 138.0], [508.475311, 88.0], [529.246521, 124.0], [532.202271, 121.0], [581.235229, 127.0], [582.245178, 113.0], [599.256592, 83.0], [613.170288, 184.0], [615.10083, 85.0], [631.275879, 999.0], [632.280518, 867.0], [632.827271, 83.0], [633.28302, 171.0], [633.704224, 83.0], [633.751282, 96.0], [634.934814, 116.0], [644.327698, 94.0], [673.289429, 129.0], [681.204285, 118.0], [709.012085, 94.0], [733.307129, 135.0], [755.20929, 176.0], [792.181213, 127.0], [792.751709, 96.0], [793.343201, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(1H-Benzimidazol-2-ylsulfanyl)ethanol (delta mass: 39.9308 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.975000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081893:OMICS_MFB003_icMERS_0HRS_A_LIPID_060_NEG_24April17_Polaroid_HSST-T3-A923:scan:16848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353563", "EXTRACTSCAN": "32024", "SCANS": "32024", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0920000000-6a205898d455204759ff"}, "peaks": [[122.170799, 91.0], [138.021393, 136.0], [172.990997, 199.0], [173.941101, 139.0], [175.041504, 124.0], [188.948593, 999.0], [206.311996, 116.0], [207.083801, 109.0], [214.840698, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 156.0188 Da; putative annotation: N/A; putative formula: C6N6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:86", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353564", "EXTRACTSCAN": "32025", "SCANS": "32025", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-9313000000-79e7f6b75010a3f7af44"}, "peaks": [[59.012501, 182.0], [59.915401, 44.0], [62.2397, 38.0], [69.033401, 94.0], [69.702599, 185.0], [71.012703, 263.0], [73.028198, 90.0], [78.957703, 549.0], [79.9562, 165.0], [80.963997, 649.0], [81.033302, 66.0], [82.028503, 62.0], [83.012398, 61.0], [85.028297, 109.0], [87.007599, 124.0], [89.023102, 217.0], [94.979599, 81.0], [96.778603, 114.0], [96.9683, 98.0], [97.028503, 70.0], [99.007599, 136.0], [99.044098, 48.0], [101.0233, 117.0], [111.0438, 77.0], [113.022903, 118.0], [120.721703, 45.0], [125.023399, 116.0], [127.002403, 56.0], [129.017807, 52.0], [131.033493, 65.0], [134.974701, 70.0], [136.991699, 45.0], [141.065399, 134.0], [141.188705, 45.0], [149.044098, 277.0], [185.055496, 169.0], [191.055496, 71.0], [211.067993, 43.0], [222.992294, 48.0], [225.009201, 49.0], [257.077393, 156.0], [266.287598, 53.0], [274.881195, 169.0], [292.891998, 133.0], [311.096985, 59.0], [315.038513, 229.0], [321.453705, 47.0], [345.332092, 48.0], [347.065399, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 274.1569 Da; putative annotation: N/A; putative formula: C17H22O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ85_neg_1:scan:2489", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353565", "EXTRACTSCAN": "32026", "SCANS": "32026", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0600-9712400000-a76b607cca0277134141"}, "peaks": [[57.033501, 382.0], [59.012798, 634.0], [71.013, 197.0], [71.0494, 181.0], [72.992203, 485.0], [73.028503, 335.0], [80.964401, 201.0], [83.0494, 203.0], [85.028503, 217.0], [87.007896, 445.0], [87.044197, 184.0], [96.959297, 193.0], [97.028503, 194.0], [97.065102, 197.0], [99.044296, 207.0], [101.023201, 167.0], [109.064903, 173.0], [111.043999, 190.0], [113.023697, 208.0], [113.060097, 167.0], [115.039902, 155.0], [116.927902, 180.0], [121.065201, 201.0], [123.044502, 169.0], [123.080803, 248.0], [125.060402, 240.0], [126.904099, 168.0], [135.080704, 204.0], [137.059601, 197.0], [137.096695, 183.0], [139.075897, 159.0], [149.096207, 213.0], [153.054703, 180.0], [153.092102, 152.0], [189.092606, 158.0], [225.219193, 161.0], [229.160507, 160.0], [273.151215, 162.0], [317.176514, 209.0], [317.211914, 155.0], [335.222687, 193.0], [361.161407, 175.0], [361.203186, 300.0], [379.171814, 192.0], [379.217987, 186.0], [405.195587, 373.0], [423.152191, 179.0], [423.212402, 490.0], [449.1828, 238.0], [467.198608, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 311.0508 Da; putative annotation: N/A; putative formula: C11H21NOS4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2GC03crt-10312018-1:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353566", "EXTRACTSCAN": "32027", "SCANS": "32027", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-3981327000-cecbd2f383e09d19b0ba"}, "peaks": [[67.435204, 47.0], [78.958, 187.0], [80.598396, 47.0], [80.794998, 47.0], [92.571098, 47.0], [94.642998, 47.0], [96.969902, 47.0], [98.204102, 47.0], [126.097, 47.0], [134.048004, 289.0], [150.977203, 47.0], [158.926407, 523.0], [163.614197, 47.0], [174.978699, 187.0], [176.939301, 93.0], [183.329803, 47.0], [192.985901, 47.0], [196.011795, 47.0], [199.057404, 47.0], [204.715607, 47.0], [211.010605, 47.0], [221.964203, 47.0], [227.721802, 47.0], [236.930603, 47.0], [238.892502, 47.0], [246.4151, 47.0], [249.873093, 47.0], [254.944, 47.0], [271.131287, 47.0], [272.956696, 570.0], [273.979187, 47.0], [275.725189, 47.0], [278.856293, 47.0], [279.918213, 47.0], [284.142792, 47.0], [290.979614, 47.0], [292.892303, 47.0], [300.826202, 47.0], [308.940491, 47.0], [310.045685, 93.0], [313.953003, 47.0], [408.004211, 383.0], [426.00589, 93.0], [487.970703, 93.0], [505.971008, 140.0], [522.056519, 187.0], [540.052429, 140.0], [602.019226, 187.0], [620.021118, 999.0], [620.140625, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 54.0583 Da; putative annotation: N/A; putative formula: C3H6N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "215.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF48_NEG:scan:1711", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353567", "EXTRACTSCAN": "32028", "SCANS": "32028", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9510000000-1713e1befde50c1a522c"}, "peaks": [[51.778702, 114.0], [54.903198, 141.0], [55.784, 126.0], [69.797096, 145.0], [71.013199, 795.0], [73.087402, 164.0], [81.214699, 118.0], [85.028702, 149.0], [85.780701, 146.0], [86.016403, 125.0], [89.023804, 999.0], [101.023499, 224.0], [113.023399, 382.0], [143.033997, 151.0], [173.091904, 292.0], [173.472397, 333.0], [179.054703, 323.0], [201.972305, 124.0], [215.031494, 399.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 110.0401 Da; putative annotation: N/A; putative formula: C5H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "288.071000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1861:Meta_mix_25_27_40-53__Zic_NHOH0_05_neg1-449:scan:462", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353568", "EXTRACTSCAN": "32029", "SCANS": "32029", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-28bf12151bade06a2203"}, "peaks": [[73.028, 11.0], [109.039299, 90.0], [110.034599, 21.0], [133.038193, 17.0], [134.046005, 999.0], [152.045197, 16.0], [156.028, 375.0], [174.038696, 371.0], [218.028793, 82.0], [242.077698, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 396.2875 Da; putative annotation: N/A; putative formula: C23H40O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "737.396000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:D4_Tomato_170406201047:scan:3337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353569", "EXTRACTSCAN": "32030", "SCANS": "32030", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-2901100000-40b654f1b74e93f183a2"}, "peaks": [[59.013199, 67.0], [71.0131, 118.0], [73.028603, 14.0], [83.013496, 124.0], [85.0289, 39.0], [87.008301, 117.0], [89.024101, 96.0], [95.013298, 17.0], [97.029404, 12.0], [101.0243, 83.0], [101.060898, 999.0], [112.985901, 13.0], [113.024597, 168.0], [115.076202, 50.0], [119.035004, 26.0], [125.0242, 30.0], [125.097198, 11.0], [129.020004, 11.0], [141.019104, 17.0], [143.035095, 76.0], [143.070602, 17.0], [161.046204, 47.0], [179.055298, 44.0], [199.170807, 564.0], [213.187393, 11.0], [305.089203, 26.0], [323.099915, 173.0], [341.111511, 174.0], [407.158997, 58.0], [425.167999, 331.0], [505.269012, 24.0], [509.2258, 35.0], [523.274414, 45.0], [607.333008, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Mannitol (delta mass: 1715.818 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1896.890000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G6_GG6_01_3057:scan:319", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353570", "EXTRACTSCAN": "32031", "SCANS": "32031", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1590000000-398a492ff14b296ead98"}, "peaks": [[73.028297, 14.0], [83.010803, 21.0], [85.029404, 59.0], [87.007202, 27.0], [87.044197, 130.0], [89.024803, 79.0], [95.012398, 55.0], [99.007301, 20.0], [101.023697, 194.0], [103.039299, 42.0], [113.024399, 235.0], [115.0392, 43.0], [119.033501, 154.0], [126.029999, 19.0], [131.035797, 91.0], [137.024902, 16.0], [139.002808, 54.0], [143.033005, 180.0], [144.039703, 19.0], [145.052505, 31.0], [157.015198, 14.0], [163.060196, 189.0], [164.064301, 28.0], [183.496094, 26.0], [205.070694, 264.0], [206.072998, 24.0], [207.074402, 16.0], [237.069595, 15.0], [247.083893, 46.0], [257.065308, 17.0], [265.090393, 54.0], [305.077087, 15.0], [383.119812, 32.0], [596.460022, 16.0], [615.383728, 58.0], [617.403687, 19.0], [635.400879, 16.0], [713.421387, 31.0], [955.51178, 17.0], [1083.552612, 58.0], [1084.527344, 15.0], [1085.547363, 16.0], [1236.398804, 14.0], [1261.582275, 19.0], [1262.585938, 17.0], [1263.599121, 999.0], [1264.601807, 537.0], [1265.605835, 211.0], [1266.608032, 63.0], [1267.609741, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 217.0582 Da; putative annotation: N/A; putative formula: C8H11NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "396.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353571", "EXTRACTSCAN": "32032", "SCANS": "32032", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3931000000-8bb39266482afd227b3b"}, "peaks": [[59.012798, 124.0], [71.012802, 290.0], [89.023399, 472.0], [94.028603, 99.0], [98.023201, 86.0], [101.023399, 159.0], [102.054703, 112.0], [113.0233, 175.0], [114.055, 74.0], [128.033997, 330.0], [140.034393, 126.0], [142.049698, 145.0], [154.0495, 73.0], [161.045105, 83.0], [170.045197, 98.0], [174.076202, 80.0], [182.046204, 120.0], [188.056, 999.0], [221.227798, 65.0], [222.809204, 84.0], [242.066498, 174.0], [244.081207, 101.0], [260.076294, 353.0], [267.087799, 82.0], [288.013702, 189.0], [306.023804, 155.0], [306.185791, 65.0], [329.149414, 70.0], [374.569489, 68.0], [396.117615, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 406.1632 Da; putative annotation: N/A; putative formula: C24H27N2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "567.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_10:scan:3342", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353572", "EXTRACTSCAN": "32033", "SCANS": "32033", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-010r-9800000000-1b46fad2f9414d517856"}, "peaks": [[55.018002, 165.0], [57.033699, 165.0], [59.012798, 279.0], [71.012901, 124.0], [72.992104, 180.0], [73.028503, 999.0], [75.007797, 291.0], [79.9562, 410.0], [80.964203, 592.0], [81.0336, 149.0], [83.012901, 111.0], [85.028503, 173.0], [87.007599, 256.0], [87.044197, 170.0], [95.049202, 139.0], [97.028503, 180.0], [99.0075, 288.0], [99.044197, 151.0], [101.023399, 148.0], [107.049202, 126.0], [109.028702, 165.0], [109.0653, 146.0], [111.007599, 151.0], [111.044098, 180.0], [113.023598, 233.0], [113.060501, 133.0], [115.9198, 201.0], [116.927399, 309.0], [121.065903, 172.0], [123.044403, 213.0], [125.023598, 209.0], [125.060402, 154.0], [129.0186, 109.0], [131.034103, 112.0], [135.081299, 114.0], [137.060394, 169.0], [139.039398, 195.0], [141.055099, 106.0], [143.0345, 108.0], [149.060303, 129.0], [153.055496, 164.0], [165.054794, 145.0], [175.076202, 143.0], [177.091995, 126.0], [179.071503, 106.0], [189.054001, 117.0], [191.070602, 138.0], [193.087006, 127.0], [219.660599, 324.0], [567.175415, 313.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 160.0894 Da; putative annotation: N/A; putative formula: C4H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1766", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353573", "EXTRACTSCAN": "32034", "SCANS": "32034", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l70-9710000000-8d0a529f5ed760f8f71b"}, "peaks": [[57.033501, 222.0], [59.012901, 915.0], [71.012703, 482.0], [72.992203, 916.0], [73.028397, 771.0], [73.238602, 180.0], [75.007698, 599.0], [78.917801, 313.0], [81.033501, 267.0], [83.012497, 404.0], [83.049103, 184.0], [85.028198, 595.0], [87.0075, 695.0], [87.043999, 194.0], [89.023598, 244.0], [93.0336, 216.0], [95.048798, 216.0], [97.028297, 473.0], [97.065498, 178.0], [99.007698, 249.0], [99.044197, 384.0], [101.023102, 503.0], [109.028099, 297.0], [109.064697, 239.0], [111.043999, 494.0], [113.023499, 532.0], [121.064903, 295.0], [123.0439, 367.0], [125.0233, 205.0], [125.059303, 218.0], [127.039497, 228.0], [135.044495, 178.0], [137.060501, 363.0], [139.039307, 332.0], [139.075607, 189.0], [147.080399, 204.0], [149.059296, 258.0], [151.039597, 196.0], [151.075607, 357.0], [153.054306, 265.0], [160.841797, 257.0], [162.838593, 231.0], [165.090897, 182.0], [175.0746, 195.0], [177.089203, 171.0], [179.071106, 214.0], [219.608597, 999.0], [303.146393, 219.0], [465.177399, 178.0], [501.210693, 831.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 346.1423 Da; putative annotation: N/A; putative formula: C12H22N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_2:scan:2124", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353574", "EXTRACTSCAN": "32035", "SCANS": "32035", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9820000000-b3e882c33417d6949e23"}, "peaks": [[57.033699, 286.0], [59.012798, 612.0], [64.180298, 157.0], [71.012802, 498.0], [72.991997, 429.0], [73.028503, 999.0], [75.007401, 224.0], [79.909698, 144.0], [83.012802, 184.0], [83.049202, 242.0], [85.028397, 321.0], [87.007797, 429.0], [87.043999, 286.0], [89.023598, 197.0], [95.049103, 201.0], [97.028801, 269.0], [99.007599, 208.0], [99.0439, 370.0], [101.022797, 322.0], [107.0495, 199.0], [109.028297, 195.0], [110.023499, 203.0], [112.984596, 242.0], [113.023697, 175.0], [116.927597, 283.0], [123.044098, 357.0], [124.039597, 185.0], [125.023499, 387.0], [125.059303, 200.0], [127.039299, 195.0], [127.869003, 180.0], [131.717194, 168.0], [135.044601, 285.0], [137.059906, 245.0], [139.039001, 293.0], [141.018799, 189.0], [149.058594, 189.0], [163.075195, 224.0], [165.055099, 252.0], [175.075607, 302.0], [177.055099, 180.0], [179.070099, 189.0], [213.284897, 155.0], [215.069305, 173.0], [218.730301, 837.0], [218.757004, 648.0], [303.160614, 292.0], [345.127502, 160.0], [477.189789, 223.0], [523.209778, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 248.1623 Da; putative annotation: N/A; putative formula: C12H24O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_NOV_07357_neg:scan:4284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353575", "EXTRACTSCAN": "32036", "SCANS": "32036", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-2239000000-610694b0d9982d550d06"}, "peaks": [[57.0341, 85.0], [59.013401, 222.0], [72.992897, 182.0], [73.029198, 148.0], [75.008499, 63.0], [75.044899, 135.0], [85.029404, 70.0], [87.008698, 135.0], [87.045197, 50.0], [99.045303, 49.0], [101.024399, 246.0], [105.055603, 59.0], [111.045197, 51.0], [113.024399, 50.0], [113.060898, 56.0], [115.040001, 90.0], [123.081497, 68.0], [125.060799, 61.0], [137.060806, 50.0], [139.040298, 48.0], [139.076599, 60.0], [151.076599, 53.0], [165.091904, 48.0], [181.087097, 48.0], [191.108093, 57.0], [205.123306, 64.0], [205.1595, 86.0], [231.139008, 150.0], [231.1754, 60.0], [247.133896, 56.0], [249.113495, 58.0], [249.149506, 143.0], [249.186096, 74.0], [257.15509, 84.0], [275.129089, 105.0], [275.165314, 194.0], [293.139587, 200.0], [293.1763, 231.0], [319.119812, 65.0], [319.15509, 247.0], [319.189697, 63.0], [337.129211, 199.0], [337.16571, 442.0], [337.200989, 112.0], [363.145203, 140.0], [363.181488, 59.0], [381.118988, 283.0], [381.155212, 817.0], [381.190186, 314.0], [381.213013, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 334.1436 Da; putative annotation: N/A; putative formula: C4H14N16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:3579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353576", "EXTRACTSCAN": "32037", "SCANS": "32037", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9620300000-0b5ba7639da12ba8373d"}, "peaks": [[53.305099, 132.0], [55.017799, 164.0], [57.033501, 414.0], [59.012901, 592.0], [59.9338, 128.0], [63.784801, 140.0], [72.992104, 307.0], [73.028503, 818.0], [80.915703, 140.0], [85.028603, 161.0], [87.007797, 324.0], [87.016098, 126.0], [87.044098, 184.0], [88.022102, 130.0], [88.8508, 171.0], [97.064598, 149.0], [99.007599, 245.0], [99.044197, 205.0], [101.023399, 214.0], [109.064796, 127.0], [111.007698, 194.0], [111.044197, 259.0], [113.023598, 249.0], [113.059799, 140.0], [113.187103, 141.0], [115.039101, 154.0], [116.247902, 136.0], [116.362396, 147.0], [127.075699, 144.0], [131.116898, 141.0], [135.080505, 163.0], [149.060104, 130.0], [150.279495, 145.0], [151.804092, 146.0], [159.080902, 146.0], [161.173294, 129.0], [169.085007, 130.0], [205.152298, 139.0], [209.707108, 255.0], [211.386002, 137.0], [251.089798, 137.0], [273.150513, 186.0], [278.019806, 147.0], [285.658813, 143.0], [303.197113, 159.0], [446.283386, 172.0], [465.212585, 145.0], [467.155396, 356.0], [467.192993, 999.0], [467.230194, 260.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Amino-6-methyl-1,3-dihydro-2H-benzimidazol-2-one (delta mass: 24.9942 Da; putative annotation: N/A; putative formula: C25H37N9O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "187.061000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091033:20210831_KAO_HILIC_T112M_20210330_8wk_RBG:scan:9048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353577", "EXTRACTSCAN": "32038", "SCANS": "32038", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3900000000-72ee0386cf68de3fbe4a"}, "peaks": [[51.700298, 56.0], [56.573299, 74.0], [56.824402, 58.0], [59.0061, 58.0], [59.291599, 61.0], [60.410099, 61.0], [60.5732, 61.0], [61.632301, 61.0], [64.230598, 63.0], [65.013397, 217.0], [65.997398, 76.0], [66.008698, 98.0], [72.219299, 60.0], [75.281601, 67.0], [76.676903, 57.0], [82.726402, 65.0], [86.852798, 76.0], [87.408096, 59.0], [88.866501, 58.0], [91.029099, 75.0], [103.4282, 61.0], [105.044701, 79.0], [106.039703, 85.0], [107.023697, 67.0], [110.247398, 60.0], [110.608101, 60.0], [112.8992, 58.0], [118.039803, 88.0], [119.023804, 120.0], [120.055496, 70.0], [130.039795, 63.0], [130.134598, 62.0], [132.055496, 141.0], [132.469696, 68.0], [133.039597, 192.0], [134.034897, 71.0], [137.939301, 145.0], [142.039597, 109.0], [144.055603, 114.0], [145.039703, 93.0], [145.050705, 154.0], [146.034897, 152.0], [147.042694, 118.0], [160.050598, 999.0], [170.943604, 63.0], [178.949005, 66.0], [185.299194, 59.0], [187.025604, 74.0], [187.0616, 664.0], [187.097, 110.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactose (delta mass: 516.1697 Da; putative annotation: N/A; putative formula: C22H33N2O8PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "857.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095359:Streptomyces_ansochromogenes-ssp-pallens-NRRL-B-12018:scan:1983", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353578", "EXTRACTSCAN": "32039", "SCANS": "32039", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0722000090-3c1c3a76a7fb7e6acc86"}, "peaks": [[101.021103, 72.0], [101.022003, 135.0], [101.023003, 192.0], [101.024002, 163.0], [101.024902, 97.0], [113.022903, 63.0], [113.024002, 56.0], [143.031403, 84.0], [143.033096, 138.0], [143.034698, 149.0], [143.036301, 98.0], [161.0401, 170.0], [161.042007, 340.0], [161.0439, 513.0], [161.045898, 492.0], [161.047806, 311.0], [161.049805, 142.0], [163.057297, 56.0], [163.059296, 83.0], [163.061203, 76.0], [205.064407, 74.0], [205.0672, 147.0], [205.070007, 219.0], [205.072693, 203.0], [205.0755, 128.0], [205.078293, 59.0], [247.079895, 53.0], [247.083496, 53.0], [265.090393, 73.0], [265.094513, 78.0], [325.106598, 52.0], [325.112213, 69.0], [325.117798, 66.0], [341.102997, 59.0], [341.109009, 67.0], [341.11499, 54.0], [367.10849, 74.0], [367.115204, 157.0], [367.121887, 241.0], [367.12851, 226.0], [367.135193, 139.0], [367.141907, 58.0], [811.202698, 113.0], [811.224609, 375.0], [811.246521, 700.0], [811.268372, 999.0], [811.290405, 872.0], [811.312317, 530.0], [811.334229, 214.0], [811.356079, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norphenylephrine (delta mass: 59.0333 Da; putative annotation: N/A; putative formula: C2H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "211.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_SB300:scan:992", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353579", "EXTRACTSCAN": "32040", "SCANS": "32040", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2910000000-b906214999591361e779"}, "peaks": [[58.0299, 67.0], [68.996902, 59.0], [80.970398, 158.0], [86.041, 98.0], [95.026299, 103.0], [96.011803, 207.0], [97.012199, 104.0], [113.074303, 112.0], [122.047203, 195.0], [124.023697, 39.0], [125.040703, 158.0], [142.063797, 42.0], [151.047104, 584.0], [152.054993, 999.0], [166.070404, 340.0], [168.085403, 91.0], [211.092896, 461.0], [211.120102, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TAGATOSE (delta mass: 80.0253 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.081000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB18_M10_S2_W1:scan:2032", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353580", "EXTRACTSCAN": "32041", "SCANS": "32041", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05y3-4910000000-a12efa1507526c02b4af"}, "peaks": [[55.019199, 75.0], [57.034401, 25.0], [59.014099, 259.0], [69.034599, 28.0], [71.016403, 85.0], [71.0495, 28.0], [73.0298, 202.0], [81.0345, 121.0], [83.012299, 31.0], [85.029099, 311.0], [87.043999, 315.0], [93.041603, 195.0], [95.049599, 99.0], [97.025803, 100.0], [99.0439, 101.0], [109.027397, 35.0], [111.007698, 249.0], [113.0233, 108.0], [115.0429, 36.0], [123.045403, 561.0], [125.0233, 999.0], [143.033493, 706.0], [167.033295, 588.0], [167.083099, 131.0], [185.047394, 229.0], [241.072601, 105.0], [259.083588, 434.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole, 5-(2-aminopropyl)- (delta mass: 43.8937 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "217.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_100_2_neg:scan:1232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353581", "EXTRACTSCAN": "32042", "SCANS": "32042", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0900000000-d590958037d9a5308c5b"}, "peaks": [[69.122704, 28.0], [71.139702, 12.0], [83.041199, 56.0], [87.101997, 26.0], [97.062897, 21.0], [98.4216, 24.0], [111.145599, 69.0], [125.210503, 13.0], [127.089104, 54.0], [128.338806, 19.0], [135.053604, 23.0], [137.057495, 58.0], [137.8396, 23.0], [143.022202, 20.0], [144.082199, 10.0], [145.537003, 18.0], [153.041397, 16.0], [154.1698, 41.0], [155.0979, 71.0], [156.119598, 12.0], [156.980301, 116.0], [158.105499, 22.0], [159.092499, 45.0], [170.115204, 14.0], [171.108307, 27.0], [171.841095, 261.0], [172.953201, 999.0], [174.017105, 46.0], [174.979599, 266.0], [181.017303, 16.0], [189.739304, 30.0], [194.651199, 28.0], [196.9646, 11.0], [198.1035, 132.0], [199.104797, 172.0], [199.983704, 13.0], [202.008896, 24.0], [203.127106, 12.0], [217.128098, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 216.1518 Da; putative annotation: N/A; putative formula: C15H20O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_079:scan:3144", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353582", "EXTRACTSCAN": "32043", "SCANS": "32043", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9720000000-253fd96a22d4858268c3"}, "peaks": [[57.033401, 518.0], [59.0126, 999.0], [71.012703, 163.0], [71.048798, 251.0], [72.991699, 414.0], [73.028198, 385.0], [83.048897, 255.0], [85.027901, 221.0], [87.007103, 487.0], [87.043404, 198.0], [96.958603, 190.0], [97.027496, 186.0], [97.0644, 171.0], [99.043198, 241.0], [101.022598, 143.0], [109.065102, 143.0], [111.0429, 232.0], [113.022797, 221.0], [113.059097, 184.0], [115.037498, 123.0], [121.064201, 174.0], [123.0793, 233.0], [125.022697, 145.0], [125.058701, 214.0], [127.037201, 130.0], [135.079895, 164.0], [137.095901, 238.0], [139.074997, 164.0], [149.097198, 138.0], [151.074005, 121.0], [161.095596, 145.0], [163.111801, 117.0], [167.068893, 139.0], [175.111404, 116.0], [179.105301, 124.0], [181.086395, 117.0], [189.127197, 136.0], [191.107101, 150.0], [191.142502, 116.0], [207.137299, 126.0], [215.139694, 147.0], [217.159195, 165.0], [233.149399, 114.0], [233.192795, 127.0], [241.159607, 120.0], [259.168396, 252.0], [277.169006, 115.0], [321.173798, 218.0], [365.173004, 119.0], [409.160706, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 94.0785 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E7:scan:221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353583", "EXTRACTSCAN": "32044", "SCANS": "32044", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9670000000-afecb05f900760e96538"}, "peaks": [[57.033798, 90.0], [58.416401, 80.0], [59.0131, 688.0], [61.0298, 80.0], [68.001701, 82.0], [71.013397, 199.0], [73.028999, 96.0], [78.927299, 97.0], [81.033997, 103.0], [82.5839, 102.0], [83.049698, 177.0], [85.029198, 222.0], [85.412804, 88.0], [87.008301, 116.0], [92.124901, 92.0], [96.606102, 108.0], [99.044899, 113.0], [101.0243, 162.0], [111.081902, 161.0], [129.056503, 303.0], [129.167892, 97.0], [137.025208, 228.0], [137.097702, 143.0], [141.510101, 105.0], [169.087601, 245.0], [181.087601, 136.0], [181.124405, 142.0], [225.1138, 164.0], [227.093796, 145.0], [243.125198, 303.0], [269.104309, 111.0], [269.143585, 165.0], [287.116394, 309.0], [287.151886, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 34.9923 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.075000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T36_Final:scan:440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353584", "EXTRACTSCAN": "32045", "SCANS": "32045", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9620000000-6acfc6823ce2428cd7b1"}, "peaks": [[59.013199, 230.0], [71.013397, 85.0], [73.028999, 16.0], [78.956497, 11.0], [78.958702, 176.0], [83.013397, 16.0], [87.008499, 35.0], [89.0242, 198.0], [94.980698, 22.0], [96.960098, 76.0], [96.969398, 999.0], [101.0243, 427.0], [102.027603, 35.0], [110.985199, 19.0], [113.0243, 52.0], [118.051102, 22.0], [118.998596, 13.0], [119.030502, 11.0], [119.035004, 447.0], [120.0383, 37.0], [131.035004, 23.0], [148.061493, 149.0], [149.045502, 27.0], [149.064606, 11.0], [209.066605, 106.0], [210.070404, 18.0], [211.071899, 12.0], [211.082108, 111.0], [245.014008, 11.0], [245.033401, 85.0], [245.043793, 132.0], [246.047806, 18.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 98.073 Da; putative annotation: N/A; putative formula: C6H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P10_NEG:scan:1730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353585", "EXTRACTSCAN": "32046", "SCANS": "32046", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-7590000000-b918b3baaa2a40acb1ce"}, "peaks": [[57.033199, 72.0], [59.012501, 414.0], [71.012497, 120.0], [71.048897, 43.0], [71.146698, 55.0], [71.150703, 27.0], [73.028099, 54.0], [75.007202, 49.0], [77.602997, 27.0], [83.049004, 320.0], [85.028099, 64.0], [85.064499, 83.0], [87.0438, 90.0], [96.777298, 36.0], [97.064796, 60.0], [99.043999, 41.0], [101.023102, 81.0], [101.059303, 47.0], [108.043999, 41.0], [109.064598, 44.0], [115.038902, 204.0], [115.075104, 89.0], [115.086197, 63.0], [119.0494, 39.0], [125.059303, 35.0], [129.054398, 63.0], [131.033203, 62.0], [145.0495, 44.0], [145.085403, 122.0], [148.630997, 32.0], [150.054504, 120.0], [261.134186, 685.0], [279.107697, 218.0], [279.143311, 999.0], [279.433899, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 118.0416 Da; putative annotation: N/A; putative formula: C8H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:1729", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353586", "EXTRACTSCAN": "32047", "SCANS": "32047", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004p-1930000000-450b2eafaf331822a388"}, "peaks": [[51.632599, 36.0], [53.3111, 36.0], [58.0047, 42.0], [59.0126, 285.0], [71.012497, 141.0], [76.275398, 44.0], [80.757797, 41.0], [85.028198, 119.0], [89.023102, 162.0], [92.460098, 42.0], [96.504303, 39.0], [101.023003, 73.0], [101.791901, 51.0], [104.7733, 45.0], [113.023102, 114.0], [134.036102, 642.0], [135.039703, 77.0], [137.023193, 136.0], [149.059799, 264.0], [151.141693, 44.0], [160.015594, 534.0], [161.020294, 53.0], [175.039001, 999.0], [176.046906, 313.0], [178.026001, 82.0], [191.055099, 186.0], [191.070694, 425.0], [193.049698, 887.0], [194.053207, 117.0], [195.715607, 43.0], [207.065201, 107.0], [215.032394, 43.0], [217.050201, 54.0], [218.768906, 51.0], [220.037796, 75.0], [235.061096, 521.0], [236.064896, 66.0], [245.083298, 59.0], [265.071808, 185.0], [266.073303, 50.0], [283.124115, 47.0], [289.070892, 122.0], [295.081787, 424.0], [302.032806, 46.0], [305.583893, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-DOPA methyl ester (delta mass: 133.026 Da; putative annotation: N/A; putative formula: H4N7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:1266", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353587", "EXTRACTSCAN": "32048", "SCANS": "32048", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-3902000000-eddae6a7e06216a7ef10"}, "peaks": [[59.013199, 330.0], [71.013298, 59.0], [72.9925, 15.0], [85.029198, 29.0], [87.008499, 18.0], [89.0242, 42.0], [93.034401, 337.0], [95.013496, 12.0], [101.024696, 41.0], [108.021698, 81.0], [109.029404, 88.0], [113.024597, 17.0], [119.034798, 15.0], [120.9963, 55.0], [121.029503, 999.0], [122.037399, 24.0], [123.008499, 11.0], [123.045197, 81.0], [124.016296, 38.0], [137.024506, 47.0], [149.025406, 11.0], [150.032394, 59.0], [151.040207, 15.0], [152.011703, 19.0], [163.040604, 11.0], [164.011398, 39.0], [165.019302, 277.0], [166.0271, 97.0], [167.034897, 38.0], [179.0354, 15.0], [181.050705, 87.0], [195.030396, 15.0], [271.097595, 16.0], [328.079803, 19.0], [343.103607, 616.0], [343.212006, 61.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 280.1466 Da; putative annotation: N/A; putative formula: C19H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "621.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096941_n:scan:1228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353588", "EXTRACTSCAN": "32049", "SCANS": "32049", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7913400000-bfdaecffce064ea5e34f"}, "peaks": [[57.033001, 476.0], [57.6185, 84.0], [59.012501, 412.0], [61.486, 85.0], [63.803799, 67.0], [66.239403, 81.0], [71.012199, 190.0], [89.022903, 191.0], [93.802803, 91.0], [96.958504, 101.0], [98.1492, 77.0], [99.043701, 191.0], [101.022697, 383.0], [101.0811, 91.0], [111.080101, 424.0], [113.023201, 150.0], [119.033699, 135.0], [125.022797, 137.0], [155.070007, 868.0], [164.916702, 150.0], [173.675507, 96.0], [181.050095, 116.0], [250.475296, 83.0], [291.122314, 106.0], [297.149811, 191.0], [303.139099, 90.0], [315.160614, 849.0], [389.156097, 107.0], [459.203491, 292.0], [477.212891, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 232.1102 Da; putative annotation: N/A; putative formula: C14H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353589", "EXTRACTSCAN": "32050", "SCANS": "32050", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-8920100000-f83fee073c79676e4b69"}, "peaks": [[57.0336, 266.0], [59.012798, 562.0], [69.033699, 195.0], [71.013, 237.0], [72.992203, 551.0], [73.028503, 798.0], [75.007797, 338.0], [83.012901, 173.0], [85.028603, 229.0], [87.007698, 531.0], [87.044296, 175.0], [97.028503, 309.0], [99.008003, 238.0], [99.044098, 275.0], [101.023201, 195.0], [107.0494, 154.0], [109.028702, 231.0], [111.008003, 193.0], [111.044296, 221.0], [113.023499, 324.0], [113.0597, 226.0], [121.064697, 237.0], [123.044403, 204.0], [125.023499, 249.0], [125.059799, 155.0], [127.039703, 182.0], [137.059799, 275.0], [147.080597, 190.0], [151.039597, 210.0], [151.076004, 242.0], [153.054993, 206.0], [163.075607, 197.0], [165.055695, 230.0], [175.075897, 202.0], [177.091599, 170.0], [179.071198, 210.0], [187.075806, 197.0], [191.070801, 169.0], [191.107193, 174.0], [201.0923, 165.0], [205.087097, 165.0], [225.863403, 177.0], [229.123199, 156.0], [231.1026, 192.0], [243.103104, 170.0], [257.117798, 193.0], [273.113007, 198.0], [287.128815, 180.0], [317.139313, 162.0], [469.171295, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 358.1788 Da; putative annotation: N/A; putative formula: C22H30S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_18:scan:3629", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353590", "EXTRACTSCAN": "32051", "SCANS": "32051", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ir-9510000000-5022ca7bf9a25b1f0abd"}, "peaks": [[55.017899, 230.0], [57.033501, 171.0], [59.012798, 243.0], [71.012802, 124.0], [72.992104, 137.0], [73.028503, 999.0], [75.007698, 233.0], [78.957901, 185.0], [79.956398, 389.0], [80.964203, 712.0], [81.0336, 191.0], [83.049103, 126.0], [85.028397, 143.0], [87.0075, 139.0], [87.0439, 211.0], [94.979797, 107.0], [97.028198, 191.0], [99.007698, 133.0], [99.044197, 176.0], [101.023102, 193.0], [107.049599, 124.0], [109.028397, 134.0], [109.064796, 196.0], [111.007797, 141.0], [111.044296, 172.0], [113.023598, 162.0], [115.920197, 132.0], [116.927597, 102.0], [123.044197, 139.0], [125.023102, 138.0], [125.059898, 131.0], [135.080399, 123.0], [137.059692, 144.0], [139.039703, 126.0], [139.075195, 117.0], [149.060303, 130.0], [151.039993, 98.0], [151.0755, 130.0], [153.055405, 110.0], [165.091202, 94.0], [177.091904, 110.0], [203.107895, 92.0], [217.0867, 108.0], [219.431503, 120.0], [219.457001, 309.0], [303.156189, 124.0], [357.169586, 104.0], [399.180115, 121.0], [507.224487, 130.0], [551.195618, 247.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 338.2811 Da; putative annotation: N/A; putative formula: C21H38O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T43_Pre:scan:13471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353591", "EXTRACTSCAN": "32052", "SCANS": "32052", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9770010000-d9e1e574783eff637fe4"}, "peaks": [[57.570599, 69.0], [59.0131, 192.0], [61.055, 72.0], [62.581699, 78.0], [66.203499, 74.0], [69.070801, 75.0], [70.852501, 83.0], [71.013298, 216.0], [71.518997, 82.0], [72.202698, 78.0], [72.9925, 101.0], [75.008202, 162.0], [85.029099, 236.0], [87.008102, 82.0], [87.497597, 87.0], [94.029602, 129.0], [99.008598, 126.0], [105.612801, 104.0], [113.024597, 557.0], [148.621201, 99.0], [152.995804, 557.0], [156.319397, 87.0], [175.024704, 92.0], [194.160995, 81.0], [212.764099, 97.0], [255.233307, 151.0], [267.072693, 141.0], [281.248413, 999.0], [282.251587, 123.0], [292.26001, 89.0], [300.869812, 84.0], [413.203186, 92.0], [521.09552, 99.0], [531.318115, 324.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-dihydroxyphenyl)-1-(4-hydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one (delta mass: 136.0386 Da; putative annotation: N/A; putative formula: C5H4N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "597.220000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353592", "EXTRACTSCAN": "32053", "SCANS": "32053", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9830000000-bad5f0cd33a1aad68ad5"}, "peaks": [[52.4282, 106.0], [55.051102, 109.0], [59.012901, 359.0], [69.2089, 110.0], [71.013298, 165.0], [72.992203, 350.0], [73.028603, 377.0], [75.008102, 293.0], [80.636597, 117.0], [81.033699, 168.0], [83.013, 150.0], [85.028503, 187.0], [87.007896, 215.0], [97.028702, 155.0], [99.008003, 191.0], [99.044098, 112.0], [101.023697, 156.0], [103.412003, 109.0], [109.028, 128.0], [111.0439, 117.0], [113.023499, 178.0], [115.039902, 112.0], [116.9282, 162.0], [121.065598, 140.0], [123.043602, 141.0], [127.038902, 163.0], [137.059601, 107.0], [139.039093, 132.0], [139.076096, 135.0], [147.748901, 122.0], [151.076599, 168.0], [153.054993, 147.0], [155.953705, 116.0], [160.8414, 240.0], [163.075699, 139.0], [165.056107, 138.0], [215.072403, 121.0], [217.087708, 111.0], [219.091095, 999.0], [233.081497, 118.0], [303.146698, 142.0], [380.425995, 107.0], [426.397888, 127.0], [443.180511, 142.0], [597.23822, 239.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 224.121 Da; putative annotation: N/A; putative formula: C9H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_10:scan:3099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353593", "EXTRACTSCAN": "32054", "SCANS": "32054", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00al-9600010000-00307b14b60c171d3a84"}, "peaks": [[55.018002, 101.0], [57.033699, 106.0], [59.012798, 210.0], [68.997299, 99.0], [71.012901, 135.0], [72.992302, 163.0], [73.028503, 665.0], [75.007797, 122.0], [78.918198, 90.0], [78.958099, 183.0], [79.956398, 458.0], [80.964203, 999.0], [81.033798, 144.0], [83.049599, 109.0], [85.028503, 192.0], [87.007698, 175.0], [95.049202, 106.0], [97.028503, 212.0], [98.000198, 112.0], [99.007896, 192.0], [99.044403, 175.0], [101.023499, 163.0], [107.049103, 127.0], [109.028503, 172.0], [111.008003, 111.0], [111.043999, 129.0], [113.023499, 176.0], [113.059601, 114.0], [115.039398, 99.0], [115.919899, 108.0], [116.927803, 230.0], [121.065201, 132.0], [123.044403, 172.0], [125.023598, 190.0], [127.039597, 105.0], [129.018005, 92.0], [139.0392, 118.0], [149.060501, 109.0], [151.076508, 131.0], [153.055298, 140.0], [161.060898, 112.0], [162.839096, 125.0], [163.075897, 94.0], [175.076096, 95.0], [177.055801, 110.0], [179.071198, 105.0], [225.764801, 102.0], [241.121506, 99.0], [561.18988, 131.0], [593.201416, 502.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromotryptamine (delta mass: 43.9916 Da; putative annotation: N/A; putative formula: HN2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.995000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_1_B_3_NEG_C18:scan:8630", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353594", "EXTRACTSCAN": "32055", "SCANS": "32055", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-9440000000-ec8af6655399fc3d8849"}, "peaks": [[61.9883, 12.0], [74.024498, 127.0], [78.918602, 999.0], [78.924202, 20.0], [96.960197, 18.0], [100.933502, 17.0], [104.928902, 16.0], [142.791199, 11.0], [193.9617, 589.0], [207.9776, 16.0], [219.9776, 232.0], [237.004593, 62.0], [263.968597, 15.0], [280.620514, 11.0], [280.994812, 135.0], [281.216614, 20.0], [281.250214, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 40.0315 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082331:A12_swab_blank_pencil_Peach1:scan:145", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353595", "EXTRACTSCAN": "32056", "SCANS": "32056", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9700000000-54cd8c03e741ed0e340f"}, "peaks": [[57.0341, 80.0], [59.013302, 175.0], [68.994904, 16.0], [69.034103, 43.0], [70.993202, 15.0], [71.013199, 671.0], [71.0495, 100.0], [72.992699, 90.0], [73.028702, 127.0], [75.008499, 112.0], [81.034401, 18.0], [83.013496, 18.0], [83.0495, 308.0], [85.028999, 110.0], [87.0084, 316.0], [87.044502, 106.0], [89.0243, 279.0], [92.995796, 49.0], [97.029404, 57.0], [97.065697, 18.0], [99.0084, 18.0], [99.045303, 94.0], [100.953102, 52.0], [101.024399, 55.0], [101.060997, 22.0], [104.996101, 19.0], [109.0662, 59.0], [111.044998, 23.0], [113.024597, 55.0], [115.040001, 59.0], [115.076302, 24.0], [116.899696, 16.0], [117.047302, 21.0], [118.9953, 92.0], [120.990196, 67.0], [125.061501, 103.0], [127.040001, 24.0], [127.076599, 24.0], [128.997696, 16.0], [144.959305, 12.0], [145.009003, 12.0], [145.0504, 45.0], [148.984497, 21.0], [153.055801, 13.0], [159.066299, 96.0], [168.991898, 16.0], [171.067398, 118.0], [188.998993, 139.0], [189.041397, 117.0], [189.077499, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 572.2331 Da; putative annotation: N/A; putative formula: C24H36N4O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "735.294000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S75_neg_1:scan:552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353596", "EXTRACTSCAN": "32057", "SCANS": "32057", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-9510020000-ef206e9f2fbe7488d607"}, "peaks": [[55.017899, 51.0], [59.012798, 834.0], [71.012802, 269.0], [72.992104, 45.0], [73.028503, 271.0], [83.012802, 349.0], [85.028503, 999.0], [85.999802, 38.0], [87.007896, 49.0], [89.023499, 75.0], [95.012901, 38.0], [97.028397, 62.0], [99.007797, 76.0], [99.044098, 59.0], [101.023399, 140.0], [103.0392, 72.0], [109.028603, 130.0], [113.023399, 54.0], [115.0392, 179.0], [117.055199, 33.0], [123.007896, 62.0], [125.023697, 90.0], [127.0392, 101.0], [131.034103, 68.0], [133.049896, 98.0], [139.002899, 100.0], [140.0112, 37.0], [141.019394, 33.0], [141.054993, 163.0], [145.050003, 41.0], [155.034302, 73.0], [157.049896, 75.0], [167.034302, 41.0], [173.044998, 54.0], [175.060806, 122.0], [185.045105, 56.0], [193.071396, 36.0], [217.071594, 88.0], [235.082504, 78.0], [259.082214, 43.0], [261.098206, 261.0], [300.085693, 74.0], [335.134888, 92.0], [395.155396, 46.0], [476.153595, 55.0], [477.162292, 85.0], [511.203888, 764.0], [512.206726, 100.0], [521.187805, 32.0], [571.225281, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Phosphogluconic acid (delta mass: 183.0926 Da; putative annotation: N/A; putative formula: C8H14N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "458.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM2_AAM:scan:2908", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353597", "EXTRACTSCAN": "32058", "SCANS": "32058", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fs-4948500000-a690cd0c6397e55783ce"}, "peaks": [[78.958603, 207.0], [79.955002, 62.0], [96.007896, 37.0], [96.959999, 908.0], [102.055901, 76.0], [111.019203, 474.0], [116.071999, 41.0], [128.033798, 279.0], [129.038803, 57.0], [133.014893, 29.0], [134.047394, 102.0], [141.069199, 30.0], [145.101898, 61.0], [150.042404, 85.0], [151.087006, 62.0], [152.070801, 77.0], [158.925095, 380.0], [167.0896, 65.0], [174.979294, 150.0], [182.093506, 51.0], [184.073196, 51.0], [184.145096, 34.0], [186.123901, 51.0], [196.063797, 53.0], [199.077393, 89.0], [201.121796, 125.0], [201.1362, 36.0], [211.003204, 237.0], [213.090103, 119.0], [226.128006, 76.0], [227.106003, 114.0], [231.073105, 38.0], [231.097595, 57.0], [258.185791, 81.0], [272.960693, 228.0], [305.018402, 88.0], [323.03241, 68.0], [325.10611, 226.0], [342.131012, 581.0], [343.114288, 128.0], [360.097687, 48.0], [360.142914, 999.0], [384.976593, 111.0], [414.19281, 204.0], [458.070801, 27.0], [458.106812, 27.0], [458.161285, 363.0], [458.191101, 229.0], [458.213409, 161.0], [458.263, 479.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100504 D(+)-Galacturonic acid|D-galacturonate|D-(+)-Galacturonic acid (delta mass: 781.4336 Da; putative annotation: N/A; putative formula: C43H63N3O8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "974.469000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:6443", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353598", "EXTRACTSCAN": "32059", "SCANS": "32059", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-4910000400-64307a4f94bff4829852"}, "peaks": [[71.012802, 293.0], [72.992104, 312.0], [73.602699, 63.0], [75.007797, 65.0], [76.905899, 74.0], [80.299698, 64.0], [83.7882, 70.0], [85.028603, 264.0], [103.0756, 88.0], [112.984703, 130.0], [113.023598, 423.0], [132.393204, 98.0], [133.013504, 293.0], [134.068497, 64.0], [144.922897, 78.0], [153.016205, 66.0], [154.995499, 999.0], [163.775406, 63.0], [164.476395, 64.0], [168.612, 65.0], [183.546402, 64.0], [193.035095, 102.0], [209.324203, 227.0], [215.017105, 144.0], [225.007294, 78.0], [536.113586, 67.0], [702.517822, 476.0], [703.51947, 114.0], [724.502075, 616.0], [725.503723, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 57.0293 Da; putative annotation: N/A; putative formula: CH3N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220406_URINE_NonTargetDDMS2_SCAN02_NEGATIVE_RPLC:scan:241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353599", "EXTRACTSCAN": "32060", "SCANS": "32060", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-9120000000-9ee34e956f664ae64fc4"}, "peaks": [[52.5103, 23.0], [55.017502, 105.0], [56.020901, 57.0], [57.033199, 251.0], [58.036598, 143.0], [59.012402, 164.0], [60.015999, 52.0], [63.961102, 68.0], [71.012398, 99.0], [72.0159, 54.0], [72.991798, 35.0], [75.007401, 999.0], [76.010803, 324.0], [78.984497, 388.0], [79.956001, 43.0], [83.012398, 57.0], [84.015602, 38.0], [85.028099, 624.0], [86.031403, 589.0], [87.007599, 53.0], [88.010803, 44.0], [92.7295, 29.0], [95.012703, 35.0], [96.0159, 116.0], [99.007202, 30.0], [100.010597, 36.0], [113.023102, 156.0], [114.026497, 225.0], [118.021301, 32.0], [130.022095, 30.0], [132.0009, 27.0], [146.615005, 30.0], [160.068604, 67.0], [162.047897, 69.0], [204.059204, 75.0], [206.470093, 32.0], [217.114899, 26.0], [222.044296, 94.0], [222.069397, 805.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 194.0947 Da; putative annotation: N/A; putative formula: C11H14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1399", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353600", "EXTRACTSCAN": "32061", "SCANS": "32061", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9713000000-a67e99f84c18bc37c04c"}, "peaks": [[57.033798, 171.0], [59.012901, 490.0], [69.0336, 132.0], [71.012802, 234.0], [71.049599, 90.0], [72.992203, 417.0], [73.028603, 312.0], [75.007797, 356.0], [81.0336, 103.0], [83.012604, 98.0], [83.0494, 227.0], [85.028503, 602.0], [87.007599, 324.0], [87.044098, 126.0], [89.0233, 109.0], [95.0495, 101.0], [97.028397, 156.0], [97.065102, 113.0], [99.007599, 116.0], [99.044296, 375.0], [101.023201, 177.0], [107.049698, 118.0], [109.0653, 102.0], [111.043999, 648.0], [113.023598, 357.0], [115.039299, 159.0], [117.018898, 90.0], [121.066002, 91.0], [123.0448, 136.0], [125.023499, 149.0], [125.059998, 193.0], [127.039398, 118.0], [131.034302, 90.0], [137.060394, 157.0], [139.039505, 210.0], [139.075897, 96.0], [141.054703, 115.0], [151.076004, 125.0], [153.054596, 92.0], [167.070404, 103.0], [179.070496, 141.0], [187.097504, 120.0], [193.087204, 151.0], [219.589493, 432.0], [259.107513, 102.0], [345.145508, 147.0], [353.127686, 260.0], [371.130096, 125.0], [389.136414, 999.0], [389.18689, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 506.2827 Da; putative annotation: N/A; putative formula: C27H44N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "847.392000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G6_RG6_01_8294:scan:312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353601", "EXTRACTSCAN": "32062", "SCANS": "32062", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1952112060-2b9be94f52a8af7d8363"}, "peaks": [[85.031303, 131.0], [89.025597, 223.0], [101.023201, 266.0], [113.026199, 259.0], [125.020401, 133.0], [129.016098, 93.0], [137.020096, 78.0], [141.018097, 110.0], [143.032303, 146.0], [143.049606, 150.0], [149.036606, 94.0], [152.382797, 98.0], [162.060898, 94.0], [179.052994, 288.0], [181.043304, 84.0], [203.0578, 138.0], [219.060593, 89.0], [221.071304, 236.0], [224.995407, 59.0], [231.031296, 109.0], [233.0681, 114.0], [245.067993, 92.0], [261.084595, 79.0], [263.076294, 144.0], [285.041504, 91.0], [308.106689, 40.0], [318.27121, 95.0], [323.106415, 120.0], [333.747101, 55.0], [341.980011, 72.0], [368.652893, 61.0], [396.056305, 41.0], [417.115295, 98.0], [428.878906, 99.0], [493.799896, 58.0], [507.359497, 42.0], [543.134277, 114.0], [547.148987, 83.0], [634.885193, 105.0], [639.335815, 322.0], [639.397888, 38.0], [645.285095, 47.0], [656.352783, 35.0], [801.396729, 999.0], [802.391907, 387.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 931.8561 Da; putative annotation: N/A; putative formula: C59H113NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1110.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:10445", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353602", "EXTRACTSCAN": "32063", "SCANS": "32063", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bu0-3694002000-3e2d2748868468a90332"}, "peaks": [[83.012802, 309.0], [85.052597, 76.0], [89.023598, 370.0], [101.023499, 464.0], [111.232101, 73.0], [113.023598, 611.0], [119.033798, 94.0], [137.236893, 80.0], [143.034103, 120.0], [161.044006, 115.0], [246.274902, 75.0], [248.4263, 80.0], [255.232803, 999.0], [256.234985, 180.0], [269.248291, 209.0], [281.248108, 161.0], [281.479309, 81.0], [282.25061, 89.0], [283.264099, 324.0], [305.023193, 163.0], [305.063293, 151.0], [317.048401, 91.0], [337.342407, 93.0], [343.252808, 79.0], [356.772095, 96.0], [383.35321, 336.0], [408.384094, 133.0], [445.398285, 79.0], [567.383423, 85.0], [618.583984, 108.0], [646.610718, 400.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 268.1105 Da; putative annotation: N/A; putative formula: C9H22N2O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_046:scan:3310", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353603", "EXTRACTSCAN": "32064", "SCANS": "32064", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9600000000-86b08f9c5d5dd6830df1"}, "peaks": [[57.033401, 581.0], [59.012699, 999.0], [69.0336, 159.0], [71.012497, 161.0], [71.049202, 143.0], [72.991699, 403.0], [73.028198, 404.0], [74.509697, 92.0], [75.007004, 140.0], [81.034103, 98.0], [83.049004, 238.0], [85.029099, 232.0], [85.417702, 101.0], [87.007004, 453.0], [87.044098, 221.0], [95.048897, 114.0], [96.958603, 138.0], [97.028503, 136.0], [97.064903, 253.0], [99.043999, 206.0], [100.931999, 162.0], [109.064201, 222.0], [111.043503, 253.0], [111.0802, 134.0], [113.0233, 235.0], [113.0597, 134.0], [115.038696, 135.0], [116.926903, 503.0], [121.063904, 126.0], [123.044403, 128.0], [123.0811, 165.0], [125.023903, 118.0], [125.059097, 275.0], [125.096001, 101.0], [126.903198, 186.0], [135.080002, 173.0], [136.782104, 97.0], [153.092804, 123.0], [163.071106, 103.0], [165.089798, 140.0], [177.091003, 165.0], [187.111404, 128.0], [191.106003, 116.0], [317.210297, 176.0], [361.207306, 106.0], [405.191589, 139.0], [449.190613, 118.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kipukasin I (delta mass: 42.0112 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_GC11_01_8221:scan:388", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353604", "EXTRACTSCAN": "32065", "SCANS": "32065", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0900000000-c56051cc05c2d546931c"}, "peaks": [[103.836098, 30.0], [111.021301, 150.0], [118.7817, 21.0], [122.041801, 70.0], [125.973198, 13.0], [137.060699, 181.0], [138.058594, 19.0], [152.036301, 18.0], [163.038696, 21.0], [181.050003, 999.0], [295.075195, 18.0], [346.109985, 11.0], [389.106689, 22.0], [407.115906, 107.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 650.3448 Da; putative annotation: N/A; putative formula: C30H54N2O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "843.380000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087747:DOM_Interlab-LCMS_Lab30_QC_NEG_MS2_rep1:scan:2831", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353605", "EXTRACTSCAN": "32066", "SCANS": "32066", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4521000090-cda0180c5b3094b210c0"}, "peaks": [[59.013599, 40.0], [71.013901, 82.0], [72.993202, 93.0], [73.029503, 12.0], [73.829803, 29.0], [75.008797, 36.0], [85.029602, 64.0], [87.008797, 28.0], [89.024498, 26.0], [99.009003, 37.0], [101.024597, 23.0], [103.003799, 19.0], [112.016701, 12.0], [113.024498, 142.0], [115.003998, 10.0], [131.035294, 21.0], [133.014404, 49.0], [153.017303, 32.0], [154.996506, 131.0], [166.996094, 12.0], [175.025604, 28.0], [193.035599, 167.0], [197.007904, 13.0], [215.017395, 81.0], [257.02829, 41.0], [285.024811, 28.0], [289.018402, 27.0], [299.039398, 59.0], [351.058289, 77.0], [373.040009, 91.0], [709.35553, 10.0], [781.380188, 22.0], [843.379883, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 161.09 Da; putative annotation: N/A; putative formula: C4H11N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "305.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353606", "EXTRACTSCAN": "32067", "SCANS": "32067", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2910000000-ca663ffa6f9dd4b38d01"}, "peaks": [[52.967201, 12.0], [58.360901, 12.0], [59.0131, 16.0], [67.709, 16.0], [68.963799, 13.0], [70.006699, 13.0], [71.013298, 22.0], [73.029099, 71.0], [74.0242, 20.0], [84.045197, 63.0], [87.924797, 18.0], [88.0401, 36.0], [92.042, 28.0], [98.024803, 19.0], [98.061203, 17.0], [99.925797, 17.0], [100.0401, 17.0], [103.917702, 62.0], [116.051201, 30.0], [116.0597, 999.0], [116.068298, 18.0], [117.063103, 25.0], [118.951599, 17.0], [126.0411, 57.0], [127.035896, 178.0], [129.051605, 23.0], [129.087708, 29.0], [142.037903, 16.0], [144.053299, 20.0], [146.947601, 38.0], [169.123505, 15.0], [173.082504, 34.0], [189.949097, 55.0], [227.0979, 127.0], [243.133301, 19.0], [245.111893, 60.0], [303.541504, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 456.1526 Da; putative annotation: N/A; putative formula: C25H29O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1121.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2484:scan:4062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353607", "EXTRACTSCAN": "32068", "SCANS": "32068", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2900001211-a740704f1e45fb1a2462"}, "peaks": [[161.047806, 32.0], [179.052704, 34.0], [311.095398, 20.0], [473.153809, 55.0], [515.159729, 38.0], [575.189575, 57.0], [635.207703, 197.0], [677.200989, 124.0], [677.243225, 36.0], [707.223389, 74.0], [719.235718, 142.0], [737.244385, 121.0], [779.248718, 39.0], [797.246216, 130.0], [797.273682, 99.0], [797.294922, 24.0], [839.269287, 113.0], [881.278015, 133.0], [899.262024, 25.0], [899.293213, 67.0], [899.330017, 17.0], [941.282227, 17.0], [941.294983, 43.0], [959.312683, 277.0], [1001.297119, 44.0], [1001.322021, 40.0], [1001.355713, 71.0], [1019.31427, 27.0], [1043.338623, 171.0], [1055.345093, 73.0], [1061.337646, 177.0], [1077.470215, 27.0], [1085.332153, 92.0], [1102.050049, 28.0], [1103.307983, 28.0], [1105.716309, 37.0], [1121.10022, 19.0], [1121.1604, 98.0], [1121.369507, 999.0], [1121.418945, 323.0], [1121.462402, 84.0], [1121.497681, 220.0], [1121.544434, 19.0], [1121.572388, 28.0], [1121.612793, 75.0], [1121.674194, 47.0], [1121.72876, 112.0], [1121.799805, 126.0], [1121.86084, 28.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of isomaltulose (delta mass: 48.0153 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:2967", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353608", "EXTRACTSCAN": "32069", "SCANS": "32069", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-3906000000-012fce34bc762a06bc4a"}, "peaks": [[59.012501, 402.0], [70.936203, 101.0], [71.012497, 362.0], [73.028, 57.0], [79.955902, 70.0], [85.028099, 96.0], [89.023201, 99.0], [101.023102, 194.0], [109.028297, 77.0], [109.064201, 61.0], [111.007401, 54.0], [113.022697, 73.0], [119.034203, 56.0], [121.027603, 79.0], [124.015297, 81.0], [125.023003, 122.0], [134.035706, 175.0], [137.022507, 74.0], [140.009598, 97.0], [146.035599, 59.0], [147.043503, 130.0], [149.022705, 139.0], [149.059692, 61.0], [150.030594, 293.0], [151.074997, 111.0], [161.0233, 91.0], [161.044296, 84.0], [161.058197, 61.0], [165.054306, 227.0], [172.0513, 128.0], [177.018402, 52.0], [178.026901, 89.0], [187.075195, 103.0], [191.070801, 63.0], [193.049301, 285.0], [195.065598, 85.0], [205.085403, 78.0], [209.044296, 68.0], [243.067505, 55.0], [285.077515, 94.0], [314.080597, 58.0], [329.101013, 112.0], [341.102905, 72.0], [359.112915, 372.0], [359.150696, 136.0], [371.150604, 261.0], [374.099213, 146.0], [389.124908, 999.0], [389.172485, 84.0], [389.213104, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 207.137 Da; putative annotation: N/A; putative formula: C11H17N3O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG28-2_neg:scan:1048", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353609", "EXTRACTSCAN": "32070", "SCANS": "32070", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-0749000000-55506b55fb34331fd67c"}, "peaks": [[88.038696, 35.0], [96.957901, 46.0], [110.025002, 40.0], [111.023598, 40.0], [114.055496, 91.0], [116.070801, 76.0], [119.048302, 103.0], [122.023399, 42.0], [129.100098, 134.0], [134.061798, 44.0], [149.060501, 23.0], [153.066406, 52.0], [154.082001, 59.0], [155.080093, 129.0], [157.131302, 47.0], [158.053497, 36.0], [166.083496, 61.0], [171.080704, 111.0], [172.111206, 333.0], [173.090393, 37.0], [173.103394, 37.0], [180.063995, 171.0], [184.107605, 38.0], [187.052704, 26.0], [193.101807, 124.0], [196.061096, 26.0], [209.044495, 41.0], [209.128204, 109.0], [211.067596, 41.0], [224.139297, 106.0], [230.110794, 86.0], [238.132599, 204.0], [240.065094, 117.0], [240.164597, 29.0], [256.082794, 30.0], [282.141998, 48.0], [284.164215, 64.0], [292.164886, 266.0], [298.130188, 24.0], [310.136108, 382.0], [328.113098, 51.0], [328.146698, 77.0], [336.121094, 35.0], [336.153992, 999.0], [340.082611, 52.0], [354.126007, 53.0], [354.165802, 124.0], [372.050507, 127.0], [372.170197, 309.0], [372.19751, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of STACHYOSE (delta mass: 20.999 Da; putative annotation: N/A; putative formula: C2H-1NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_1_2:scan:2079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353610", "EXTRACTSCAN": "32071", "SCANS": "32071", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0102291000-e4ea37034c3773182ca5"}, "peaks": [[59.0149, 25.0], [89.026299, 35.0], [113.023903, 74.0], [119.035301, 142.0], [141.014694, 33.0], [143.032898, 67.0], [161.044098, 142.0], [179.059494, 205.0], [221.068497, 214.0], [245.066803, 44.0], [251.071106, 15.0], [332.101288, 76.0], [341.108704, 137.0], [383.116791, 755.0], [404.118896, 56.0], [407.115601, 38.0], [413.13031, 189.0], [434.136414, 145.0], [434.155396, 19.0], [485.158203, 225.0], [494.151489, 83.0], [515.160095, 454.0], [515.6604, 243.0], [529.849426, 21.0], [545.1745, 760.0], [546.175293, 109.0], [566.175415, 232.0], [575.192505, 178.0], [596.191223, 999.0], [596.68927, 114.0], [624.719971, 23.0], [642.747986, 24.0], [647.202271, 118.0], [647.705688, 71.0], [656.198303, 48.0], [665.196594, 48.0], [665.23822, 72.0], [686.32019, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 226.1364 Da; putative annotation: N/A; putative formula: C9H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_51:scan:2904", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353611", "EXTRACTSCAN": "32072", "SCANS": "32072", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9520000000-3d60a51f13efeca825aa"}, "peaks": [[57.034, 458.0], [59.013302, 999.0], [69.034302, 144.0], [71.013397, 148.0], [71.049698, 225.0], [72.992599, 297.0], [73.028999, 501.0], [78.918602, 116.0], [80.964798, 221.0], [83.049797, 217.0], [85.029198, 198.0], [87.0084, 253.0], [87.044899, 180.0], [95.049896, 198.0], [96.959702, 409.0], [97.028999, 220.0], [97.065697, 190.0], [99.044998, 124.0], [107.050102, 134.0], [109.0653, 245.0], [111.044403, 307.0], [113.023804, 188.0], [115.039803, 122.0], [121.065498, 137.0], [123.0811, 151.0], [125.060402, 165.0], [126.904503, 307.0], [133.065903, 121.0], [135.0811, 159.0], [137.060104, 183.0], [137.097198, 133.0], [139.075897, 112.0], [149.096603, 125.0], [151.075897, 142.0], [153.054596, 125.0], [163.112305, 114.0], [165.091797, 135.0], [173.0961, 121.0], [189.129105, 121.0], [201.1297, 136.0], [215.144699, 110.0], [243.138901, 183.0], [269.155792, 184.0], [269.189606, 146.0], [287.16571, 185.0], [287.200897, 227.0], [331.154114, 145.0], [331.19281, 194.0], [375.183289, 152.0], [419.170685, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose (delta mass: 134.0367 Da; putative annotation: 4-ACETOXYPHENOL; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_18RZM_BESC-234-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run482:scan:3402", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353612", "EXTRACTSCAN": "32073", "SCANS": "32073", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-4930000000-7ced9cc04f199e0ac664"}, "peaks": [[59.0131, 482.0], [68.997597, 11.0], [71.013298, 86.0], [73.0289, 21.0], [83.013298, 12.0], [85.029099, 142.0], [87.0084, 14.0], [89.0243, 20.0], [93.034401, 11.0], [95.013702, 77.0], [97.029503, 11.0], [99.008698, 16.0], [101.024399, 38.0], [107.050102, 41.0], [108.021599, 999.0], [109.029404, 107.0], [113.024498, 40.0], [121.029404, 34.0], [123.008698, 60.0], [123.045097, 10.0], [133.029602, 11.0], [135.045197, 213.0], [143.035004, 11.0], [145.050507, 27.0], [151.039902, 51.0], [152.011795, 11.0], [153.019104, 23.0], [159.029007, 12.0], [161.045502, 134.0], [163.039703, 24.0], [167.0345, 21.0], [181.071899, 11.0], [203.055603, 19.0], [253.071396, 581.0], [253.092804, 50.0], [271.082001, 23.0], [313.056793, 12.0], [313.092987, 17.0], [313.167114, 144.0], [313.2388, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 166.063 Da; putative annotation: N/A; putative formula: C9H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3D_neg:scan:2723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353613", "EXTRACTSCAN": "32074", "SCANS": "32074", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0292-0922000000-6e347b54b17829579ee4"}, "peaks": [[58.028702, 37.0], [93.033401, 60.0], [112.984703, 25.0], [117.0336, 49.0], [119.049301, 621.0], [120.052399, 50.0], [121.028801, 44.0], [132.057205, 100.0], [133.063995, 45.0], [134.036301, 93.0], [145.028702, 981.0], [146.031906, 118.0], [147.044296, 149.0], [163.039307, 999.0], [164.042297, 113.0], [165.054993, 100.0], [168.989304, 27.0], [173.060196, 27.0], [216.988495, 51.0], [218.269806, 29.0], [218.295303, 69.0], [238.062393, 26.0], [264.989899, 32.0], [266.985687, 56.0], [267.103088, 219.0], [268.104309, 39.0], [269.190796, 60.0], [281.080994, 47.0], [282.085114, 26.0], [282.979187, 25.0], [288.990906, 23.0], [290.984711, 68.0], [298.047913, 30.0], [301.180298, 72.0], [302.182892, 24.0], [304.983002, 41.0], [311.091614, 51.0], [313.071411, 60.0], [313.181305, 69.0], [325.179688, 32.0], [327.19519, 31.0], [328.983002, 170.0], [341.066315, 100.0], [348.987488, 58.0], [351.154999, 39.0], [356.090302, 64.0], [368.981506, 74.0], [369.078796, 69.0], [369.169006, 50.0], [369.218506, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 96.0572 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T9_Pre:scan:11288", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353614", "EXTRACTSCAN": "32075", "SCANS": "32075", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-2914000000-8d2dd6041cb69e527c7e"}, "peaks": [[53.479, 82.0], [54.264599, 73.0], [57.0065, 78.0], [58.4706, 84.0], [59.013302, 81.0], [59.986599, 75.0], [59.9883, 77.0], [60.3494, 92.0], [63.7728, 76.0], [65.145897, 76.0], [72.039803, 92.0], [83.050003, 299.0], [84.892502, 95.0], [85.029297, 101.0], [89.024101, 98.0], [109.029297, 176.0], [110.9823, 93.0], [111.008904, 139.0], [111.120499, 102.0], [112.973198, 86.0], [113.024597, 110.0], [113.061203, 183.0], [119.263603, 84.0], [121.029701, 362.0], [135.044998, 999.0], [136.048599, 123.0], [148.052994, 118.0], [153.248306, 104.0], [161.061295, 384.0], [165.194305, 89.0], [169.014603, 178.0], [177.750504, 104.0], [189.055801, 689.0], [190.063797, 256.0], [190.763794, 97.0], [203.071198, 241.0], [205.087402, 381.0], [210.0793, 113.0], [228.006393, 108.0], [311.129089, 128.0], [313.843597, 106.0], [325.10849, 214.0], [326.115601, 727.0], [327.122986, 705.0], [328.128296, 120.0], [389.487305, 110.0], [423.180511, 119.0], [432.967285, 120.0], [454.697388, 107.0], [534.971313, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 1388.7898 Da; putative annotation: N/A; putative formula: C77H104N12O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1729.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E12_GE12_01_8435:scan:370", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353615", "EXTRACTSCAN": "32076", "SCANS": "32076", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0500000090-029da9f8f26121fb2a0f"}, "peaks": [[71.014198, 16.0], [73.028702, 17.0], [85.027496, 13.0], [87.009399, 13.0], [89.027702, 16.0], [99.007004, 30.0], [101.022903, 203.0], [111.046501, 19.0], [112.984596, 11.0], [113.0224, 201.0], [114.026901, 15.0], [119.0336, 87.0], [125.020103, 49.0], [131.029602, 16.0], [141.016495, 31.0], [143.032806, 59.0], [145.045502, 24.0], [149.0439, 29.0], [159.029602, 42.0], [161.043503, 317.0], [162.046799, 17.0], [179.054092, 109.0], [221.065399, 69.0], [233.066696, 11.0], [245.066696, 12.0], [263.077209, 82.0], [264.078186, 14.0], [323.096497, 111.0], [373.240997, 12.0], [396.966614, 14.0], [517.315186, 86.0], [677.353882, 23.0], [679.372375, 141.0], [680.362122, 16.0], [681.380981, 10.0], [839.40509, 122.0], [840.421082, 50.0], [841.423706, 999.0], [842.42572, 324.0], [843.436829, 56.0], [844.414612, 11.0], [885.418396, 17.0], [886.417725, 13.0], [887.429382, 294.0], [888.435974, 106.0], [889.44043, 36.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-Lys (delta mass: 71.0376 Da; putative annotation: N/A; putative formula: C3H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.194000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:8861", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353616", "EXTRACTSCAN": "32077", "SCANS": "32077", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-3900000000-4c0fdedc3f481c65d035"}, "peaks": [[58.0289, 57.0], [58.029099, 114.0], [58.029301, 174.0], [58.029499, 171.0], [58.029701, 108.0], [73.039902, 80.0], [73.040199, 131.0], [73.040497, 151.0], [73.040802, 107.0], [73.0411, 57.0], [87.055298, 53.0], [87.055702, 128.0], [87.056099, 208.0], [87.056396, 228.0], [87.056801, 155.0], [87.057198, 80.0], [88.040001, 51.0], [88.040398, 88.0], [88.040802, 54.0], [97.0401, 81.0], [97.040604, 112.0], [97.041, 89.0], [97.041496, 50.0], [127.049698, 72.0], [127.0504, 149.0], [127.051102, 229.0], [127.051804, 219.0], [127.052399, 135.0], [127.053101, 56.0], [145.095306, 78.0], [145.0961, 283.0], [145.096893, 611.0], [145.097794, 963.0], [145.098602, 999.0], [145.099396, 656.0], [145.100296, 325.0], [145.101105, 92.0], [158.128204, 70.0], [158.129105, 122.0], [158.130096, 147.0], [158.130997, 103.0], [158.131897, 52.0], [198.085907, 99.0], [198.087204, 170.0], [198.088593, 208.0], [198.089905, 154.0], [198.091202, 86.0], [229.166306, 55.0], [229.167999, 57.0], [344.194214, 53.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 186.0692 Da; putative annotation: N/A; putative formula: C5H10N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F4_neg_1:scan:2322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353617", "EXTRACTSCAN": "32078", "SCANS": "32078", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00uu-9820020000-7ec59f23f8026f06c0f0"}, "peaks": [[57.033699, 191.0], [59.012901, 211.0], [71.012703, 171.0], [72.992104, 438.0], [73.028503, 500.0], [75.007698, 221.0], [79.956398, 676.0], [80.964302, 999.0], [81.033699, 122.0], [83.012398, 184.0], [85.028503, 157.0], [87.007797, 346.0], [87.044098, 158.0], [97.028397, 234.0], [99.008003, 194.0], [101.023399, 207.0], [103.002701, 114.0], [107.049004, 201.0], [109.028397, 159.0], [111.007797, 180.0], [111.043999, 173.0], [113.023804, 222.0], [113.059601, 165.0], [115.9198, 163.0], [116.927597, 200.0], [123.044098, 190.0], [125.023399, 209.0], [125.059898, 170.0], [127.039101, 133.0], [129.018204, 179.0], [135.043701, 121.0], [137.023193, 124.0], [139.0392, 180.0], [149.059494, 138.0], [151.039001, 153.0], [153.054306, 118.0], [163.076202, 131.0], [165.055298, 121.0], [167.070496, 118.0], [179.070297, 148.0], [191.071503, 188.0], [195.064606, 123.0], [203.071899, 124.0], [205.087006, 123.0], [207.067307, 124.0], [219.252808, 727.0], [271.130188, 113.0], [303.137512, 123.0], [511.13559, 153.0], [543.169678, 990.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 162.0567 Da; putative annotation: N/A; putative formula: C4H10N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:6725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353618", "EXTRACTSCAN": "32079", "SCANS": "32079", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0113319000-125aece28de8018de3b4"}, "peaks": [[89.014099, 16.0], [89.503998, 14.0], [101.024002, 16.0], [119.030899, 16.0], [141.014206, 16.0], [152.039597, 14.0], [161.043396, 16.0], [179.050507, 66.0], [181.821793, 14.0], [187.351395, 14.0], [203.046799, 14.0], [221.058594, 14.0], [233.058701, 16.0], [250.334396, 14.0], [251.075394, 16.0], [270.095306, 14.0], [281.093109, 33.0], [293.190491, 14.0], [295.720306, 14.0], [319.190887, 14.0], [323.087097, 33.0], [336.903412, 14.0], [340.433807, 14.0], [341.103088, 93.0], [383.115906, 190.0], [386.161591, 14.0], [413.138306, 33.0], [425.118805, 33.0], [443.147308, 112.0], [461.855194, 14.0], [462.846405, 14.0], [463.968811, 14.0], [466.733795, 14.0], [467.131592, 16.0], [480.881989, 14.0], [485.153809, 102.0], [503.151306, 33.0], [544.915527, 16.0], [545.187927, 16.0], [564.86438, 14.0], [569.832092, 14.0], [587.029602, 14.0], [589.279114, 14.0], [602.097412, 14.0], [605.080627, 14.0], [618.652283, 14.0], [629.299988, 14.0], [647.165771, 14.0], [663.16272, 16.0], [665.219971, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 242.0423 Da; putative annotation: N/A; putative formula: C10H10O7)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T14_Pre:scan:6411", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353619", "EXTRACTSCAN": "32080", "SCANS": "32080", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kf-6889000000-618d89bad94f57124a6c"}, "peaks": [[53.822399, 73.0], [56.026199, 73.0], [59.0131, 192.0], [71.013298, 156.0], [77.908699, 100.0], [78.061897, 80.0], [88.677696, 96.0], [89.024101, 199.0], [91.912498, 141.0], [91.915001, 202.0], [106.976303, 88.0], [109.499603, 91.0], [110.443604, 97.0], [113.024498, 174.0], [137.024399, 118.0], [165.019196, 395.0], [168.295898, 96.0], [169.013901, 300.0], [194.822098, 106.0], [196.983505, 105.0], [197.0457, 319.0], [208.0009, 175.0], [209.008896, 350.0], [218.922302, 100.0], [227.1642, 99.0], [241.034805, 161.0], [251.020004, 394.0], [261.003204, 122.0], [282.629089, 103.0], [282.918488, 92.0], [283.045898, 191.0], [287.061188, 102.0], [301.000305, 141.0], [309.4245, 107.0], [311.040894, 211.0], [337.550903, 94.0], [343.066986, 999.0], [344.070007, 182.0], [383.692108, 104.0], [387.526886, 106.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-(2-Naphthyl)-1H-indole (delta mass: 53.9992 Da; putative annotation: N/A; putative formula: H-2N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "296.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_5:scan:1153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353620", "EXTRACTSCAN": "32081", "SCANS": "32081", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2900000000-348fc9e4aea4ecd42458"}, "peaks": [[59.012402, 123.0], [71.012299, 65.0], [74.023201, 30.0], [78.957802, 24.0], [89.022797, 125.0], [96.967903, 13.0], [101.022697, 40.0], [113.022598, 32.0], [116.033699, 83.0], [116.07, 999.0], [117.073402, 16.0], [119.033096, 49.0], [124.0056, 61.0], [128.033798, 11.0], [133.012604, 36.0], [168.026596, 12.0], [179.054092, 34.0], [183.867096, 14.0], [199.035599, 27.0], [218.059204, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl beta-D-galactoside CollisionEnergy:102040 (delta mass: 232.1 Da; putative annotation: N/A; putative formula: C16H12N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087957:N1:scan:963", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353621", "EXTRACTSCAN": "32082", "SCANS": "32082", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3920000000-f9cc8d10c259d593acd1"}, "peaks": [[61.987, 286.0], [71.012604, 999.0], [72.991898, 188.0], [73.028198, 300.0], [78.957901, 87.0], [85.028297, 649.0], [87.0075, 254.0], [87.924004, 95.0], [89.023201, 426.0], [99.007599, 175.0], [100.903503, 86.0], [101.023201, 827.0], [103.919197, 752.0], [104.926903, 579.0], [108.020302, 171.0], [109.028198, 225.0], [113.023499, 430.0], [115.919296, 694.0], [116.927101, 232.0], [119.049103, 100.0], [121.028503, 90.0], [129.017899, 104.0], [129.054703, 169.0], [145.028595, 736.0], [152.010605, 777.0], [152.082901, 85.0], [153.018799, 359.0], [153.090805, 192.0], [156.957993, 246.0], [158.937103, 93.0], [161.044601, 211.0], [163.038803, 475.0], [165.039902, 419.0], [172.924606, 84.0], [186.969193, 336.0], [187.075302, 88.0], [193.049896, 239.0], [203.106598, 92.0], [205.123093, 328.0], [206.974792, 172.0], [216.979996, 258.0], [219.138702, 97.0], [230.930496, 171.0], [231.102707, 95.0], [232.975098, 450.0], [250.964203, 99.0], [268.03891, 88.0], [268.850098, 220.0], [282.053314, 382.0], [379.01239, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 64.0676 Da; putative annotation: N/A; putative formula: C6H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_H10:scan:176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353622", "EXTRACTSCAN": "32083", "SCANS": "32083", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9440000000-902fdf02bacf99ad64b0"}, "peaks": [[57.033798, 211.0], [59.013199, 720.0], [61.028702, 107.0], [63.4464, 93.0], [69.033699, 97.0], [71.013298, 208.0], [71.049797, 123.0], [73.0289, 160.0], [78.238297, 84.0], [81.070602, 130.0], [83.050301, 191.0], [85.028999, 134.0], [87.008499, 184.0], [87.0448, 186.0], [92.372002, 97.0], [97.029297, 248.0], [97.065598, 142.0], [99.045097, 147.0], [99.865303, 95.0], [115.101799, 121.0], [125.060898, 145.0], [127.040298, 201.0], [143.071396, 161.0], [151.076004, 135.0], [151.113205, 219.0], [153.093002, 162.0], [155.071304, 157.0], [161.088303, 125.0], [174.914993, 95.0], [195.1035, 199.0], [197.082108, 129.0], [213.114105, 392.0], [239.093506, 261.0], [257.103607, 999.0], [257.138702, 212.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 294.1109 Da; putative annotation: N/A; putative formula: C8H18N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_8:scan:1307", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353623", "EXTRACTSCAN": "32084", "SCANS": "32084", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9810200000-ef432ec82f799f949afc"}, "peaks": [[57.0336, 285.0], [59.013, 387.0], [71.013199, 148.0], [72.992203, 416.0], [73.028603, 524.0], [75.0075, 128.0], [78.958099, 274.0], [79.956299, 339.0], [80.581902, 123.0], [80.964401, 644.0], [83.012604, 142.0], [85.028397, 219.0], [87.007896, 358.0], [87.044502, 124.0], [95.049698, 145.0], [97.028397, 133.0], [99.007698, 222.0], [99.044197, 179.0], [100.040001, 128.0], [101.023598, 221.0], [107.049004, 137.0], [111.044197, 228.0], [113.023399, 225.0], [116.927498, 139.0], [121.065102, 124.0], [123.044197, 261.0], [124.039398, 175.0], [125.023804, 153.0], [129.018707, 194.0], [135.043701, 159.0], [137.060196, 185.0], [139.039307, 247.0], [149.059494, 149.0], [151.076294, 165.0], [153.054993, 162.0], [161.061401, 148.0], [163.075699, 228.0], [173.060501, 162.0], [177.053894, 170.0], [177.092606, 140.0], [190.809799, 138.0], [191.070007, 156.0], [193.086105, 166.0], [225.652496, 222.0], [225.675003, 196.0], [245.083405, 141.0], [293.101715, 130.0], [303.127502, 127.0], [441.188385, 156.0], [485.122498, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribose (delta mass: 158.041 Da; putative annotation: N/A; putative formula: C7H12P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.086000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230809_NEG_B6:scan:174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353624", "EXTRACTSCAN": "32085", "SCANS": "32085", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9367000000-4855abd4624220a65335"}, "peaks": [[54.030201, 153.0], [56.8792, 120.0], [57.034901, 163.0], [59.014099, 365.0], [60.845001, 146.0], [71.014, 242.0], [72.993599, 228.0], [73.029999, 178.0], [78.919296, 222.0], [78.959999, 192.0], [80.917099, 308.0], [85.029999, 201.0], [87.009399, 153.0], [92.463699, 166.0], [100.0401, 151.0], [113.025497, 298.0], [115.021202, 146.0], [122.063004, 142.0], [157.033707, 132.0], [158.979507, 142.0], [217.054993, 208.0], [231.076508, 136.0], [247.063904, 485.0], [263.138794, 196.0], [274.882812, 187.0], [287.104797, 178.0], [288.916901, 579.0], [306.944214, 243.0], [307.087799, 988.0], [307.132385, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 92.026 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_D004d0:scan:148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353625", "EXTRACTSCAN": "32086", "SCANS": "32086", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3950000000-d1249e226863342a7990"}, "peaks": [[59.012199, 105.0], [71.012398, 93.0], [72.991501, 95.0], [73.028, 82.0], [74.023003, 39.0], [80.963699, 88.0], [85.027802, 97.0], [87.007202, 88.0], [88.038803, 38.0], [96.958603, 69.0], [97.027802, 78.0], [101.023201, 51.0], [109.028, 82.0], [111.0439, 61.0], [112.015198, 83.0], [113.023102, 180.0], [115.001801, 55.0], [115.038696, 51.0], [116.070503, 51.0], [123.043701, 65.0], [125.0233, 51.0], [135.044006, 41.0], [137.023407, 78.0], [137.059692, 60.0], [139.039093, 45.0], [143.0336, 113.0], [151.039307, 41.0], [153.054794, 104.0], [154.043304, 99.0], [155.034195, 58.0], [157.013107, 64.0], [159.029007, 45.0], [165.054901, 55.0], [167.020401, 450.0], [167.033997, 44.0], [169.049103, 40.0], [173.044006, 38.0], [173.092499, 59.0], [179.033493, 48.0], [183.029404, 41.0], [197.010406, 36.0], [197.045197, 130.0], [209.045898, 41.0], [211.061401, 37.0], [225.076096, 52.0], [243.086594, 40.0], [251.076508, 45.0], [269.066193, 75.0], [287.043488, 110.0], [287.076996, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:FIO01046 Hexahydrocurcumin (delta mass: 136.058 Da; putative annotation: N/A; putative formula: C2H8N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_E10:scan:962", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353626", "EXTRACTSCAN": "32087", "SCANS": "32087", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-2901000000-d0846e36f52e789d8292"}, "peaks": [[59.0131, 196.0], [63.718201, 42.0], [66.547401, 46.0], [70.268997, 51.0], [71.013397, 133.0], [73.028999, 61.0], [87.963501, 59.0], [89.024101, 160.0], [92.632401, 50.0], [98.265602, 46.0], [101.024498, 129.0], [103.040604, 68.0], [113.024803, 51.0], [122.969902, 100.0], [134.037399, 86.0], [146.037292, 155.0], [147.045303, 198.0], [149.060806, 354.0], [152.048203, 188.0], [153.056, 74.0], [156.984299, 51.0], [161.060699, 123.0], [163.0625, 62.0], [164.048706, 145.0], [167.071198, 418.0], [179.071594, 999.0], [182.022995, 75.0], [183.030502, 83.0], [197.045807, 197.0], [275.646912, 55.0], [300.963013, 59.0], [313.130493, 223.0], [341.088501, 110.0], [352.167389, 52.0], [367.139893, 86.0], [381.431091, 58.0], [463.218201, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,3-Dihydroxynaphthalene (delta mass: 26.0094 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "185.055000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048151TP24_2Philic_P3A8_01_14233:scan:433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353627", "EXTRACTSCAN": "32088", "SCANS": "32088", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-5900000000-4994c8695bd4d0cf243b"}, "peaks": [[16.5737, 14.0], [26.8626, 14.0], [35.0051, 74.0], [37.814201, 14.0], [40.162701, 14.0], [41.998501, 432.0], [42.0415, 27.0], [42.048599, 27.0], [42.113201, 26.0], [42.206299, 30.0], [42.231201, 51.0], [42.5522, 30.0], [50.040401, 14.0], [57.034401, 68.0], [61.988098, 85.0], [65.014099, 176.0], [65.136902, 16.0], [74.628403, 14.0], [79.956596, 43.0], [80.965897, 82.0], [81.671204, 14.0], [96.936501, 14.0], [97.078003, 50.0], [104.331299, 26.0], [112.669998, 78.0], [112.993202, 20.0], [113.0355, 999.0], [113.093597, 55.0], [113.160698, 88.0], [113.250397, 15.0], [114.009499, 59.0], [114.0382, 124.0], [114.051697, 14.0], [114.714302, 14.0], [125.8993, 81.0], [135.238495, 14.0], [141.066696, 158.0], [149.768906, 14.0], [156.338394, 35.0], [156.631805, 18.0], [157.048096, 63.0], [158.037903, 35.0], [159.039093, 86.0], [167.048492, 53.0], [170.071701, 72.0], [170.688995, 18.0], [171.379501, 18.0], [184.8759, 15.0], [185.007401, 57.0], [185.052902, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Amino-1H-indole (delta mass: 26.0085 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "157.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082681:HSP_F10_ms2_neg:scan:2362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353628", "EXTRACTSCAN": "32089", "SCANS": "32089", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-6147e0db668e0c5ae263"}, "peaks": [[57.034199, 33.0], [66.994301, 31.0], [71.013802, 16.0], [71.050003, 36.0], [85.066002, 19.0], [86.994003, 29.0], [89.024597, 16.0], [95.050697, 29.0], [97.066299, 26.0], [102.988998, 79.0], [110.984398, 105.0], [113.060799, 72.0], [114.055801, 999.0], [114.988602, 22.0], [115.059097, 254.0], [115.0756, 20.0], [116.062698, 38.0], [117.065804, 25.0], [123.044601, 12.0], [130.9832, 91.0], [141.055298, 36.0], [156.066101, 15.0], [157.069199, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Norepinephrine (delta mass: 55.0053 Da; putative annotation: N/A; putative formula: C2HNO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "223.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:entact_RP_neg_CE30_500:scan:7777", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353629", "EXTRACTSCAN": "32090", "SCANS": "32090", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-5900000000-0e35dbbc2fa162a8f2e3"}, "peaks": [[59.315498, 64.0], [79.957199, 91.0], [91.905197, 55.0], [91.910301, 94.0], [96.9599, 893.0], [136.040497, 301.0], [148.123199, 56.0], [150.056, 69.0], [164.035599, 293.0], [178.050995, 999.0], [192.065308, 73.0], [194.576996, 58.0], [214.373703, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 15.1189 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:LI_pooledQC_start5:scan:504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353630", "EXTRACTSCAN": "32091", "SCANS": "32091", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-8890000000-7d47cd9fa9e0890356b8"}, "peaks": [[57.9706, 15.0], [59.008598, 40.0], [71.008499, 51.0], [73.0355, 18.0], [74.019798, 22.0], [78.954803, 999.0], [79.953102, 114.0], [80.961403, 99.0], [85.026299, 19.0], [87.006203, 16.0], [87.042397, 18.0], [88.037697, 69.0], [89.021797, 23.0], [96.959099, 35.0], [96.968903, 76.0], [99.924797, 13.0], [102.054901, 18.0], [103.919403, 14.0], [109.028397, 19.0], [110.984398, 573.0], [113.034401, 51.0], [115.0028, 12.0], [115.086502, 40.0], [116.049698, 13.0], [116.927101, 12.0], [123.055901, 18.0], [124.006599, 76.0], [128.016602, 20.0], [128.034393, 119.0], [130.086502, 271.0], [143.045593, 38.0], [143.118195, 281.0], [144.044907, 12.0], [146.044205, 12.0], [153.018097, 19.0], [157.097107, 39.0], [165.065994, 48.0], [193.0495, 16.0], [194.045593, 17.0], [200.139999, 121.0], [203.081802, 46.0], [227.0672, 12.0], [241.011307, 148.0], [241.118698, 23.0], [244.129196, 69.0], [273.037689, 903.0], [273.059113, 52.0], [273.106506, 23.0], [274.03949, 71.0], [274.141113, 304.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 40.0 eV (delta mass: 240.1361 Da; putative annotation: N/A; putative formula: C13H20O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353631", "EXTRACTSCAN": "32092", "SCANS": "32092", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9510000000-3d3e31a071a35d9cfcea"}, "peaks": [[55.679901, 81.0], [57.033501, 722.0], [59.012798, 999.0], [71.013, 292.0], [72.486603, 87.0], [72.992104, 214.0], [73.028503, 374.0], [74.275002, 98.0], [75.007896, 183.0], [78.918198, 128.0], [81.032997, 123.0], [83.049599, 138.0], [85.028702, 216.0], [87.007698, 992.0], [87.0438, 105.0], [89.023201, 193.0], [97.028503, 105.0], [97.065102, 353.0], [99.044197, 376.0], [101.023598, 167.0], [111.044098, 181.0], [111.080803, 149.0], [113.059601, 272.0], [115.039001, 151.0], [125.059799, 205.0], [125.096703, 112.0], [127.038902, 295.0], [129.055405, 124.0], [139.0755, 185.0], [141.055099, 107.0], [143.033295, 134.0], [143.070404, 210.0], [145.0504, 132.0], [155.070404, 116.0], [155.106094, 122.0], [160.841095, 511.0], [162.838303, 258.0], [185.080902, 213.0], [219.452103, 330.0], [219.478104, 284.0], [227.128906, 153.0], [357.191315, 163.0], [359.151489, 136.0], [403.147095, 138.0], [403.196106, 341.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 290.116 Da; putative annotation: N/A; putative formula: C9H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "527.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F10_neg_2:scan:2497", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353632", "EXTRACTSCAN": "32093", "SCANS": "32093", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-8920000000-425576b94cf6e85decf5"}, "peaks": [[55.018101, 197.0], [59.012901, 352.0], [68.997299, 158.0], [69.033798, 206.0], [71.012497, 191.0], [72.992104, 506.0], [73.028603, 999.0], [75.007698, 367.0], [81.033798, 240.0], [83.012901, 257.0], [85.028198, 238.0], [87.007698, 351.0], [87.044098, 156.0], [97.028603, 383.0], [99.007698, 266.0], [99.044296, 278.0], [101.023102, 207.0], [107.049301, 166.0], [109.028297, 226.0], [111.007599, 198.0], [111.044197, 377.0], [113.023399, 234.0], [115.039001, 197.0], [115.919899, 179.0], [116.927902, 179.0], [123.044296, 399.0], [125.023598, 273.0], [125.059402, 181.0], [137.060196, 197.0], [139.039902, 244.0], [149.059799, 254.0], [151.039307, 225.0], [153.019897, 157.0], [153.055206, 163.0], [155.035004, 152.0], [160.841599, 164.0], [163.0755, 212.0], [167.070801, 164.0], [175.075104, 149.0], [179.071701, 160.0], [181.050507, 169.0], [195.065201, 181.0], [209.081894, 162.0], [218.787704, 712.0], [218.814896, 462.0], [229.0867, 190.0], [289.108185, 174.0], [303.140289, 190.0], [363.14859, 150.0], [527.216125, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 432.1431 Da; putative annotation: N/A; putative formula: C33H21O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_5:scan:3184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353633", "EXTRACTSCAN": "32094", "SCANS": "32094", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00gj-9700000000-5e0371e9b1f7a65bd10f"}, "peaks": [[55.018101, 121.0], [57.033798, 141.0], [59.012901, 234.0], [71.012901, 148.0], [72.992203, 237.0], [73.028503, 999.0], [75.007896, 261.0], [78.958099, 121.0], [79.956299, 387.0], [80.964203, 750.0], [81.0336, 153.0], [83.012901, 140.0], [83.049301, 139.0], [85.028603, 151.0], [87.007896, 168.0], [87.044502, 118.0], [94.980103, 142.0], [95.0495, 196.0], [97.028503, 259.0], [99.007698, 305.0], [99.044296, 183.0], [99.925003, 119.0], [101.023697, 201.0], [107.0494, 189.0], [109.028503, 173.0], [111.008102, 206.0], [111.044502, 154.0], [113.023598, 235.0], [113.059898, 139.0], [116.927696, 347.0], [121.0653, 124.0], [123.044403, 162.0], [125.023804, 249.0], [125.060204, 162.0], [127.039703, 114.0], [135.044098, 119.0], [137.060501, 165.0], [139.039703, 212.0], [139.075607, 176.0], [141.055206, 122.0], [145.0495, 109.0], [149.060699, 130.0], [151.039307, 158.0], [151.075394, 133.0], [153.055405, 247.0], [165.054901, 151.0], [177.055405, 123.0], [179.070999, 121.0], [220.279999, 377.0], [595.18219, 362.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose 5-phosphate (delta mass: 88.0847 Da; putative annotation: N/A; putative formula: CH8N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_1:scan:3573", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353634", "EXTRACTSCAN": "32095", "SCANS": "32095", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6s-4940000000-503a59385c0cf2a4c2ad"}, "peaks": [[59.012402, 219.0], [67.028603, 29.0], [74.023201, 51.0], [78.450897, 23.0], [78.957397, 451.0], [79.9562, 21.0], [96.967903, 728.0], [98.059402, 23.0], [101.9524, 19.0], [103.918602, 134.0], [110.034302, 384.0], [111.037804, 87.0], [113.022202, 27.0], [119.048302, 37.0], [124.005699, 327.0], [124.038696, 113.0], [125.033897, 483.0], [128.033707, 48.0], [134.045303, 491.0], [135.050201, 95.0], [138.977997, 42.0], [141.016205, 25.0], [144.064606, 62.0], [145.096405, 299.0], [151.024307, 109.0], [158.923401, 30.0], [167.044006, 185.0], [172.041397, 35.0], [174.978195, 26.0], [184.1436, 25.0], [198.999802, 21.0], [208.982803, 25.0], [210.999603, 108.0], [212.002396, 22.0], [214.013702, 35.0], [214.069901, 39.0], [221.840607, 58.0], [226.154099, 22.0], [234.974899, 98.0], [239.500397, 19.0], [257.076111, 999.0], [258.005493, 41.0], [272.956085, 20.0], [273.0289, 75.0], [299.161987, 20.0], [300.047699, 27.0], [316.913208, 70.0], [317.03009, 23.0], [317.075714, 41.0], [317.165405, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 161.0082 Da; putative annotation: N/A; putative formula: C4H7N3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Cecum_30_HILICneg:scan:13507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353635", "EXTRACTSCAN": "32096", "SCANS": "32096", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6400090000-5da021ef0e3f056e9a89"}, "peaks": [[59.014198, 266.0], [70.790001, 128.0], [71.014397, 187.0], [79.306503, 121.0], [89.025002, 291.0], [101.025703, 218.0], [119.034798, 127.0], [138.392899, 111.0], [174.570007, 122.0], [178.003998, 108.0], [188.681396, 125.0], [285.241089, 117.0], [505.167114, 999.0], [543.138306, 485.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Epinephrine (delta mass: 281.2489 Da; putative annotation: N/A; putative formula: C21H31NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "463.331000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081048:OMICS_WCT001_mock_2d_3_Lipid_060_NEG_150mm_07May16_Polaroid_HSST3-A923:scan:9210", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353636", "EXTRACTSCAN": "32097", "SCANS": "32097", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ue9-0025900000-09c003aeb3139d4ca490"}, "peaks": [[131.168396, 34.0], [153.044495, 21.0], [236.143005, 17.0], [283.365112, 215.0], [298.2547, 135.0], [331.310486, 134.0], [342.167206, 58.0], [343.007812, 123.0], [361.218994, 30.0], [372.189789, 33.0], [373.20639, 208.0], [378.066589, 46.0], [381.250793, 269.0], [393.190796, 20.0], [403.304199, 999.0], [405.290192, 47.0], [418.180908, 68.0], [419.624908, 45.0], [420.271606, 54.0], [436.412811, 27.0], [445.305695, 162.0], [453.971405, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 446.1064 Da; putative annotation: N/A; putative formula: C21H23N2O5PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "639.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:3117", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353637", "EXTRACTSCAN": "32098", "SCANS": "32098", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3609000000-4a5aebf567918b848db6"}, "peaks": [[59.0135, 47.0], [71.013702, 28.0], [72.992798, 19.0], [73.029099, 11.0], [75.0084, 15.0], [85.029297, 102.0], [87.008499, 77.0], [92.0634, 11.0], [95.013397, 13.0], [99.008598, 24.0], [101.024101, 22.0], [103.003601, 30.0], [113.024399, 240.0], [115.039803, 24.0], [117.019096, 15.0], [125.024002, 11.0], [129.019104, 13.0], [133.014008, 12.0], [143.034897, 186.0], [157.013702, 12.0], [175.024597, 106.0], [193.035507, 64.0], [231.051498, 17.0], [259.044586, 10.0], [277.056396, 28.0], [301.054413, 14.0], [319.066986, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYL-GLUCOSAMINE (delta mass: 625.3567 Da; putative annotation: N/A; putative formula: C33H56NO6PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "845.439000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_24:scan:3202", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353638", "EXTRACTSCAN": "32099", "SCANS": "32099", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1911000000-b71d7470f72cd2fb0f8c"}, "peaks": [[51.186699, 33.0], [52.347698, 33.0], [55.671299, 33.0], [57.064098, 30.0], [59.012299, 129.0], [61.8843, 38.0], [62.104198, 39.0], [71.012199, 55.0], [85.027802, 120.0], [89.022797, 102.0], [100.038902, 241.0], [101.023102, 220.0], [111.0186, 999.0], [112.984001, 145.0], [113.023003, 520.0], [113.324097, 40.0], [117.792503, 38.0], [119.033401, 270.0], [125.022697, 46.0], [137.024002, 42.0], [152.033997, 137.0], [155.033005, 62.0], [181.023804, 62.0], [212.056107, 146.0], [220.082001, 50.0], [232.932007, 52.0], [235.328003, 47.0], [272.647186, 49.0], [296.257599, 64.0], [324.254303, 338.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 472.174 Da; putative annotation: N/A; putative formula: C17H34N2O9P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.283000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:1-SEN12b:scan:6522", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353639", "EXTRACTSCAN": "32100", "SCANS": "32100", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-6942012010-750d126dc0765fe67987"}, "peaks": [[59.012199, 620.0], [69.032898, 44.0], [70.806198, 36.0], [71.012199, 415.0], [72.991402, 130.0], [75.007103, 361.0], [85.027901, 391.0], [87.007103, 148.0], [89.022797, 202.0], [95.012199, 124.0], [96.958397, 43.0], [99.007103, 272.0], [101.022697, 125.0], [103.002197, 52.0], [113.022903, 870.0], [115.0019, 63.0], [117.018303, 69.0], [119.033401, 58.0], [129.018097, 84.0], [134.035797, 186.0], [149.059097, 49.0], [157.012695, 50.0], [160.015503, 164.0], [161.023102, 229.0], [163.111496, 235.0], [175.023605, 99.0], [175.038696, 747.0], [179.033295, 41.0], [191.070297, 62.0], [193.049606, 539.0], [205.070999, 41.0], [207.101501, 133.0], [209.029297, 48.0], [235.060699, 213.0], [249.061203, 752.0], [265.071594, 46.0], [267.071899, 692.0], [295.081909, 54.0], [309.082397, 76.0], [369.157288, 69.0], [387.165894, 854.0], [489.178986, 85.0], [503.194092, 129.0], [531.187317, 69.0], [545.201721, 61.0], [563.214111, 178.0], [619.220581, 77.0], [637.235718, 999.0], [795.276672, 41.0], [813.283081, 722.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Amino-1-(2-amino-3-hydroxyphenyl)propan-1-one (delta mass: 12.4174 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S043:scan:11906", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353640", "EXTRACTSCAN": "32101", "SCANS": "32101", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900000000-050ad72808c0cd3500c3"}, "peaks": [[134.038803, 123.0], [135.045807, 205.0], [136.053604, 165.0], [150.056396, 999.0], [151.076996, 688.0], [151.108002, 477.0], [162.033005, 267.0], [179.079102, 94.0], [185.119598, 144.0], [187.101898, 193.0], [190.051407, 195.0], [191.019104, 146.0], [191.059601, 363.0], [191.107895, 195.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 387.1834 Da; putative annotation: N/A; putative formula: C25H25NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "580.219000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF-99NEG:scan:3134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353641", "EXTRACTSCAN": "32102", "SCANS": "32102", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-032i-2905040000-e1689dc51c4242b5bb16"}, "peaks": [[71.014099, 274.0], [73.029602, 19.0], [83.014099, 31.0], [85.0298, 35.0], [87.009003, 22.0], [89.022003, 25.0], [89.024902, 373.0], [94.066498, 33.0], [95.014198, 36.0], [101.0215, 21.0], [101.025002, 355.0], [112.077499, 25.0], [113.025002, 235.0], [119.035599, 203.0], [120.046204, 45.0], [120.082497, 190.0], [131.035599, 29.0], [136.077499, 33.0], [138.056793, 142.0], [143.035797, 77.0], [154.051804, 38.0], [161.046402, 49.0], [162.056503, 19.0], [164.036301, 26.0], [164.072601, 287.0], [171.060593, 38.0], [173.076401, 376.0], [175.025696, 59.0], [178.052505, 100.0], [179.057404, 143.0], [186.872406, 19.0], [197.007996, 47.0], [208.062897, 23.0], [249.108704, 30.0], [284.145905, 37.0], [312.141113, 169.0], [328.135895, 663.0], [338.156494, 213.0], [352.136597, 58.0], [356.130615, 39.0], [356.167389, 233.0], [370.147003, 119.0], [372.162689, 35.0], [400.15741, 39.0], [517.208008, 43.0], [518.221375, 999.0], [536.195984, 51.0], [562.212219, 57.0], [580.163879, 69.0], [580.221619, 189.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 206.0829 Da; putative annotation: N/A; putative formula: C8H11N6O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5979", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353642", "EXTRACTSCAN": "32103", "SCANS": "32103", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1921100000-75a984e1d0ddd4d86ee0"}, "peaks": [[59.0154, 77.0], [71.005997, 77.0], [89.021896, 154.0], [101.026299, 66.0], [119.035896, 154.0], [125.024902, 66.0], [130.993607, 66.0], [143.032303, 231.0], [149.045807, 154.0], [161.048096, 77.0], [179.054993, 999.0], [180.982101, 77.0], [204.083603, 66.0], [204.996094, 77.0], [223.087601, 66.0], [266.131104, 66.0], [274.972687, 66.0], [280.90741, 66.0], [294.961914, 66.0], [299.023499, 66.0], [307.042786, 66.0], [318.472595, 66.0], [324.960999, 66.0], [332.080414, 66.0], [354.973297, 66.0], [400.099487, 66.0], [404.87561, 66.0], [416.822388, 66.0], [427.137207, 66.0], [428.023499, 66.0], [448.898102, 66.0], [547.157715, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 500.3148 Da; putative annotation: N/A; putative formula: C31H48OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.350000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353643", "EXTRACTSCAN": "32104", "SCANS": "32104", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000m-9400120000-c06f442122ae9e7e684a"}, "peaks": [[57.0336, 187.0], [59.012901, 145.0], [69.033699, 208.0], [71.012901, 318.0], [71.049301, 99.0], [72.992104, 370.0], [73.028503, 260.0], [83.012901, 67.0], [83.0495, 75.0], [85.028503, 645.0], [87.007797, 316.0], [87.044197, 443.0], [95.012901, 166.0], [97.028503, 256.0], [97.065102, 73.0], [99.007797, 976.0], [99.044197, 457.0], [101.023598, 89.0], [109.064796, 64.0], [111.007698, 64.0], [111.044197, 68.0], [112.984398, 127.0], [113.023399, 651.0], [123.007698, 129.0], [123.080597, 63.0], [140.011093, 82.0], [141.018402, 999.0], [142.021698, 78.0], [158.021301, 72.0], [159.029099, 275.0], [218.186203, 155.0], [263.1651, 81.0], [445.332886, 242.0], [446.337585, 94.0], [471.314697, 104.0], [489.32251, 376.0], [490.327789, 124.0], [491.334015, 110.0], [515.303223, 107.0], [517.318726, 70.0], [533.312012, 596.0], [534.317322, 204.0], [535.327515, 249.0], [575.32251, 144.0], [576.324585, 64.0], [577.334717, 71.0], [675.343872, 173.0], [676.343018, 86.0], [677.351318, 86.0], [693.353882, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 13.915 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2689:pooled_FRAG_NEG:scan:3510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353644", "EXTRACTSCAN": "32105", "SCANS": "32105", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ir0-7900000000-3606e8ce75767eb0be73"}, "peaks": [[55.018501, 90.0], [56.995399, 161.0], [57.034302, 91.0], [58.0056, 38.0], [59.0135, 126.0], [59.985001, 43.0], [65.014297, 23.0], [67.0186, 11.0], [69.034401, 27.0], [71.013702, 592.0], [72.993103, 61.0], [73.029297, 96.0], [78.959099, 244.0], [81.045898, 10.0], [82.041199, 23.0], [83.014, 214.0], [85.029701, 202.0], [89.024498, 39.0], [97.029701, 42.0], [99.008904, 32.0], [101.024498, 999.0], [102.028198, 13.0], [111.009499, 10.0], [113.024696, 361.0], [115.040199, 12.0], [120.056801, 11.0], [121.043404, 10.0], [121.0522, 94.0], [122.968002, 65.0], [125.024696, 25.0], [131.035294, 58.0], [136.051804, 20.0], [140.9785, 24.0], [143.035599, 17.0], [145.051102, 19.0], [162.894104, 10.0], [162.960602, 14.0], [163.0616, 669.0], [163.112503, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 458.1247 Da; putative annotation: N/A; putative formula: C20H26O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.181000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096865_n:scan:1112", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353645", "EXTRACTSCAN": "32106", "SCANS": "32106", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-7940001000-d50bd2ed6ee8857538c4"}, "peaks": [[54.1912, 65.0], [58.134602, 66.0], [59.012402, 117.0], [67.716301, 74.0], [71.012497, 93.0], [71.577301, 70.0], [72.991402, 94.0], [76.6082, 83.0], [77.642197, 70.0], [83.023598, 322.0], [89.022903, 188.0], [99.080101, 122.0], [101.023201, 117.0], [108.0914, 78.0], [108.480698, 82.0], [113.022598, 143.0], [119.033897, 106.0], [143.069794, 113.0], [145.085907, 999.0], [179.054794, 108.0], [202.4422, 102.0], [209.078598, 130.0], [249.688202, 82.0], [251.091599, 126.0], [258.492004, 86.0], [267.991394, 147.0], [270.511505, 87.0], [275.870697, 97.0], [328.713196, 85.0], [484.183014, 90.0], [637.184326, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 83.0372 Da; putative annotation: N/A; putative formula: C4H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep5:scan:932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353646", "EXTRACTSCAN": "32107", "SCANS": "32107", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-4950000000-6c6c435439dd490117f4"}, "peaks": [[59.012699, 159.0], [61.184502, 45.0], [70.0289, 328.0], [71.012802, 173.0], [72.991997, 85.0], [74.023598, 116.0], [78.958099, 61.0], [87.0075, 104.0], [88.038696, 101.0], [89.0233, 173.0], [96.044502, 312.0], [96.968697, 237.0], [100.0392, 51.0], [101.0233, 184.0], [110.060799, 53.0], [112.039101, 60.0], [113.0233, 59.0], [113.034302, 190.0], [114.017799, 65.0], [114.055099, 999.0], [115.002296, 73.0], [128.034393, 381.0], [142.049896, 290.0], [144.028702, 86.0], [144.077393, 56.0], [156.065994, 167.0], [160.060898, 87.0], [173.889099, 53.0], [182.089493, 49.0], [184.061005, 46.0], [186.043503, 223.0], [186.076706, 88.0], [188.067093, 122.0], [188.972397, 56.0], [202.082001, 75.0], [211.861099, 45.0], [214.090103, 178.0], [214.127808, 93.0], [224.459106, 42.0], [232.094406, 95.0], [240.031693, 43.0], [246.026596, 51.0], [246.108795, 105.0], [258.0961, 66.0], [275.977814, 69.0], [276.0336, 143.0], [276.073212, 628.0], [276.109497, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 4,6-difluoro-1H-indole-2-carboxylate (delta mass: 27.9806 Da; putative annotation: N/A; putative formula: CO-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.018000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-rf:scan:1728", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353647", "EXTRACTSCAN": "32108", "SCANS": "32108", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4900000000-27a16bd3052adf8eb848"}, "peaks": [[41.995701, 69.0], [59.0126, 138.0], [60.013302, 69.0], [61.985699, 207.0], [71.0103, 69.0], [77.973297, 59.0], [80.958702, 138.0], [83.047096, 59.0], [85.023399, 59.0], [86.033302, 59.0], [86.991501, 69.0], [89.008598, 59.0], [90.0271, 59.0], [90.989799, 59.0], [94.031097, 69.0], [95.043701, 59.0], [96.013496, 69.0], [96.963303, 59.0], [97.078201, 59.0], [99.011101, 59.0], [104.047798, 69.0], [107.043701, 69.0], [121.027603, 69.0], [123.024101, 69.0], [124.012802, 69.0], [144.044006, 69.0], [147.036499, 69.0], [148.035095, 138.0], [149.090302, 69.0], [150.094193, 69.0], [151.0047, 69.0], [152.011505, 346.0], [158.060699, 69.0], [160.036896, 69.0], [161.0466, 69.0], [162.020004, 69.0], [164.009995, 138.0], [166.048294, 69.0], [175.025894, 69.0], [177.979706, 69.0], [178.995499, 999.0], [185.063004, 59.0], [191.992294, 59.0], [192.990601, 59.0], [194.024796, 207.0], [195.022507, 59.0], [197.112396, 59.0], [210.030396, 69.0], [237.089706, 69.0], [238.0905, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 172.0894 Da; putative annotation: N/A; putative formula: C5H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_13:scan:1933", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353648", "EXTRACTSCAN": "32109", "SCANS": "32109", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00c0-9810010000-6f2fcf7ae4e23e9a2caf"}, "peaks": [[57.033699, 178.0], [59.012798, 268.0], [71.012703, 233.0], [72.992104, 308.0], [73.028603, 621.0], [75.007698, 239.0], [78.958199, 193.0], [79.956299, 629.0], [80.915802, 156.0], [80.964203, 999.0], [83.049004, 138.0], [85.028603, 245.0], [87.008003, 412.0], [87.043999, 151.0], [97.028503, 290.0], [99.007698, 293.0], [99.043999, 222.0], [101.0233, 311.0], [107.048798, 158.0], [111.007797, 189.0], [111.044098, 168.0], [113.023499, 278.0], [113.059502, 149.0], [121.065002, 178.0], [123.044098, 274.0], [123.080498, 153.0], [125.023399, 268.0], [125.059601, 138.0], [127.039299, 157.0], [129.018402, 208.0], [137.059998, 226.0], [139.039001, 243.0], [139.075394, 148.0], [141.053802, 211.0], [149.060394, 160.0], [151.038803, 162.0], [151.076004, 190.0], [153.055298, 178.0], [161.059799, 144.0], [163.076202, 170.0], [175.076096, 149.0], [179.070404, 162.0], [189.092804, 154.0], [191.070999, 186.0], [201.091293, 138.0], [203.070801, 136.0], [219.501404, 637.0], [233.0802, 135.0], [485.149597, 147.0], [529.140808, 862.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 142.0428 Da; putative annotation: N/A; putative formula: C3H6N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.110000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F3_neg_2:scan:1225", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353649", "EXTRACTSCAN": "32110", "SCANS": "32110", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0300-9640010000-b9f47c93cb4dc20ccc1e"}, "peaks": [[54.7551, 162.0], [56.3466, 174.0], [57.0336, 181.0], [59.012798, 421.0], [71.012802, 239.0], [71.096703, 144.0], [72.991898, 705.0], [73.028503, 423.0], [75.007797, 371.0], [79.956299, 258.0], [80.964203, 263.0], [83.049103, 156.0], [85.028603, 230.0], [87.007797, 495.0], [95.049797, 196.0], [96.958801, 141.0], [97.028397, 351.0], [99.007896, 207.0], [101.023598, 160.0], [102.825104, 139.0], [109.028198, 205.0], [111.044998, 185.0], [113.023399, 219.0], [116.927299, 274.0], [123.044502, 261.0], [125.023003, 253.0], [129.018204, 224.0], [137.060196, 258.0], [138.054794, 206.0], [149.059906, 177.0], [153.054901, 158.0], [163.076096, 156.0], [177.091202, 200.0], [179.070694, 205.0], [182.8965, 149.0], [187.075104, 234.0], [203.070602, 180.0], [215.072006, 158.0], [215.110596, 168.0], [219.438904, 871.0], [219.464905, 379.0], [229.086395, 216.0], [236.190704, 147.0], [252.389404, 155.0], [290.816895, 141.0], [303.159088, 369.0], [351.057709, 168.0], [465.166687, 154.0], [467.156586, 277.0], [511.147186, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 224.121 Da; putative annotation: N/A; putative formula: C9H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_4:scan:2875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353650", "EXTRACTSCAN": "32111", "SCANS": "32111", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ur-9810000000-a52994c4a1c1bc3fc7e4"}, "peaks": [[57.033699, 248.0], [59.012798, 585.0], [71.012901, 256.0], [72.992104, 278.0], [73.028503, 999.0], [75.007896, 281.0], [78.9179, 164.0], [78.958199, 233.0], [79.956299, 488.0], [80.964203, 915.0], [83.049004, 157.0], [85.028503, 227.0], [87.007797, 372.0], [87.044197, 208.0], [95.0494, 221.0], [97.028503, 362.0], [99.007896, 285.0], [99.044502, 274.0], [101.023499, 304.0], [107.0494, 240.0], [109.028702, 215.0], [109.065102, 185.0], [111.007599, 260.0], [111.044197, 249.0], [113.023598, 324.0], [115.0392, 158.0], [115.919899, 218.0], [116.927597, 344.0], [121.065102, 189.0], [123.044197, 268.0], [123.080498, 171.0], [125.023598, 364.0], [125.059898, 221.0], [129.018997, 200.0], [137.059906, 222.0], [139.0392, 270.0], [149.059799, 225.0], [151.039505, 168.0], [151.076004, 172.0], [153.054703, 204.0], [155.034302, 164.0], [159.080704, 168.0], [165.055298, 257.0], [175.076202, 224.0], [187.075806, 162.0], [217.086502, 155.0], [218.886902, 881.0], [241.124207, 176.0], [303.157013, 163.0], [581.169678, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 130.0647 Da; putative annotation: N/A; putative formula: C7H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "265.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2B2-11082018-1:scan:802", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353651", "EXTRACTSCAN": "32112", "SCANS": "32112", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-2980000000-d515e9d70314f4fc6a39"}, "peaks": [[56.2295, 82.0], [59.016499, 82.0], [64.222397, 82.0], [64.810898, 82.0], [78.955002, 82.0], [92.046799, 426.0], [92.512001, 82.0], [92.981003, 82.0], [95.252998, 82.0], [110.025597, 82.0], [117.058502, 82.0], [120.051102, 82.0], [128.0354, 164.0], [130.001205, 82.0], [135.056702, 328.0], [135.613495, 82.0], [136.037903, 426.0], [136.829407, 82.0], [137.002808, 82.0], [137.317001, 82.0], [137.422806, 82.0], [137.878296, 82.0], [138.487305, 82.0], [138.656799, 82.0], [139.439194, 82.0], [139.946396, 82.0], [141.397995, 82.0], [146.041702, 82.0], [147.068695, 82.0], [148.078796, 82.0], [149.087204, 82.0], [152.493393, 82.0], [177.102203, 590.0], [182.658905, 82.0], [193.057693, 82.0], [196.905396, 82.0], [201.838593, 82.0], [203.083893, 164.0], [204.082993, 82.0], [205.418198, 82.0], [221.0952, 835.0], [222.103897, 246.0], [223.287796, 82.0], [225.410706, 82.0], [226.580002, 82.0], [234.004898, 82.0], [241.514206, 82.0], [247.076508, 164.0], [248.062698, 82.0], [265.087189, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 266.0969 Da; putative annotation: N/A; putative formula: C16H15N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep2:scan:3683", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353652", "EXTRACTSCAN": "32113", "SCANS": "32113", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9311500000-82fc5fe72c80fdad592e"}, "peaks": [[55.017899, 170.0], [56.310902, 194.0], [57.0336, 407.0], [58.352299, 154.0], [59.012798, 552.0], [67.546402, 161.0], [71.013, 172.0], [72.992203, 349.0], [73.028503, 766.0], [74.746597, 135.0], [78.917999, 184.0], [80.916, 196.0], [80.964302, 134.0], [83.012901, 172.0], [83.0494, 168.0], [85.028801, 233.0], [87.007797, 208.0], [91.938499, 135.0], [97.028503, 280.0], [99.007797, 225.0], [99.044296, 209.0], [101.023201, 153.0], [107.0494, 154.0], [113.023499, 284.0], [115.039398, 163.0], [126.904099, 182.0], [131.238403, 129.0], [137.060104, 277.0], [139.039993, 178.0], [149.059494, 168.0], [173.096298, 158.0], [177.092194, 138.0], [191.071503, 162.0], [210.622803, 404.0], [211.074097, 157.0], [298.383911, 139.0], [303.503204, 207.0], [305.642609, 133.0], [357.207092, 256.0], [371.150909, 145.0], [386.36499, 146.0], [417.190399, 152.0], [433.187592, 338.0], [433.221313, 176.0], [476.164093, 161.0], [476.200714, 192.0], [477.143402, 201.0], [477.177307, 850.0], [477.213989, 999.0], [477.247314, 232.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosaminitol (delta mass: 55.9905 Da; putative annotation: N/A; putative formula: C2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:2125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353653", "EXTRACTSCAN": "32114", "SCANS": "32114", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9100000000-b81799fd9f553298607d"}, "peaks": [[50.662498, 41.0], [54.140202, 42.0], [59.009499, 61.0], [59.012501, 999.0], [59.968601, 46.0], [66.418999, 53.0], [67.217796, 57.0], [67.892998, 46.0], [71.012398, 476.0], [72.991699, 62.0], [80.679901, 53.0], [84.043999, 134.0], [85.028198, 78.0], [89.022903, 911.0], [92.718399, 53.0], [113.023102, 68.0], [116.731499, 56.0], [128.033997, 143.0], [131.300095, 56.0], [131.751099, 58.0], [131.812607, 56.0], [149.027206, 62.0], [172.786407, 62.0], [197.404999, 63.0], [204.594193, 51.0], [228.347397, 58.0], [278.088593, 71.0], [278.571594, 54.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 34.0368 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_021:scan:3550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353654", "EXTRACTSCAN": "32115", "SCANS": "32115", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9731000000-9df9c6a65b323de93988"}, "peaks": [[55.0186, 166.0], [57.034199, 793.0], [59.0135, 999.0], [67.004898, 141.0], [71.013603, 324.0], [71.0495, 185.0], [72.992798, 266.0], [73.029503, 346.0], [78.918602, 253.0], [80.9646, 215.0], [83.0494, 317.0], [85.029297, 334.0], [87.009003, 214.0], [96.9599, 448.0], [97.028999, 205.0], [97.066704, 153.0], [99.045197, 170.0], [101.024902, 139.0], [107.050003, 204.0], [109.065102, 262.0], [111.045303, 237.0], [113.060402, 205.0], [121.066101, 327.0], [123.081299, 247.0], [125.060402, 247.0], [126.9048, 223.0], [135.081604, 228.0], [137.063202, 209.0], [137.0961, 247.0], [147.080597, 179.0], [149.062393, 151.0], [149.096603, 236.0], [151.077698, 152.0], [161.098907, 142.0], [165.091797, 153.0], [187.112701, 207.0], [189.0952, 162.0], [191.070908, 185.0], [225.166397, 256.0], [243.176407, 703.0], [269.153595, 172.0], [287.165405, 618.0], [287.213196, 158.0], [331.180908, 329.0], [341.1073, 149.0], [375.167297, 676.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.alpha.'-Trehalose 6-phosphate (delta mass: 278.4247 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "699.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S056:scan:1724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353655", "EXTRACTSCAN": "32116", "SCANS": "32116", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-0294213000-2931eb6b0ce4fa4d9f30"}, "peaks": [[101.026497, 35.0], [111.010902, 25.0], [113.023598, 49.0], [119.0327, 25.0], [138.980698, 41.0], [142.053696, 14.0], [180.990799, 86.0], [193.033493, 89.0], [198.994995, 131.0], [204.994598, 117.0], [223.004196, 182.0], [224.068893, 52.0], [240.038696, 136.0], [241.0112, 999.0], [242.009506, 109.0], [282.031311, 215.0], [300.050812, 359.0], [301.052704, 81.0], [302.099091, 61.0], [320.056793, 155.0], [329.919586, 63.0], [358.934509, 88.0], [403.067993, 105.0], [404.063385, 104.0], [414.073303, 71.0], [458.066589, 100.0], [476.003296, 51.0], [483.021515, 76.0], [483.044586, 51.0], [542.073181, 135.0], [542.08313, 81.0], [580.012573, 28.0], [607.816711, 29.0], [645.090271, 396.0], [648.205078, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 246.1622 Da; putative annotation: N/A; putative formula: C16H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2224", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353656", "EXTRACTSCAN": "32117", "SCANS": "32117", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-6249000000-4d922ce3a567d29e793d"}, "peaks": [[57.033501, 321.0], [59.012798, 353.0], [69.033501, 119.0], [71.012802, 157.0], [71.049103, 163.0], [72.992104, 576.0], [73.028397, 164.0], [75.007698, 218.0], [83.0494, 192.0], [85.028603, 221.0], [85.064903, 190.0], [87.007599, 226.0], [87.044502, 115.0], [97.064903, 210.0], [99.0439, 121.0], [111.044098, 186.0], [111.080498, 126.0], [113.059601, 163.0], [115.038696, 137.0], [123.043999, 115.0], [123.080597, 133.0], [135.080795, 134.0], [137.060104, 135.0], [137.096405, 147.0], [139.075394, 172.0], [219.365997, 217.0], [239.128204, 113.0], [247.171799, 126.0], [251.127808, 121.0], [255.176804, 133.0], [261.148407, 113.0], [273.150513, 138.0], [273.186493, 338.0], [275.165588, 161.0], [275.200806, 126.0], [291.160309, 162.0], [291.197815, 288.0], [293.178589, 117.0], [301.18161, 130.0], [305.175201, 592.0], [307.191711, 311.0], [317.176392, 345.0], [317.214294, 115.0], [319.190887, 268.0], [335.186096, 583.0], [337.203003, 495.0], [361.16391, 272.0], [363.179596, 156.0], [379.172211, 999.0], [379.216492, 243.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 623.5017 Da; putative annotation: N/A; putative formula: C39H65N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "802.558000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:7123", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353657", "EXTRACTSCAN": "32118", "SCANS": "32118", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f8i-6981100000-a9c578e7202703d2a26b"}, "peaks": [[78.958298, 319.0], [85.028503, 111.0], [89.017899, 64.0], [89.023598, 890.0], [90.027, 93.0], [91.027397, 43.0], [95.013, 48.0], [96.968498, 59.0], [101.023598, 686.0], [102.026802, 108.0], [103.028198, 64.0], [112.529297, 40.0], [113.023598, 355.0], [114.026901, 83.0], [119.033798, 181.0], [131.035202, 41.0], [143.033997, 52.0], [152.995193, 677.0], [156.917999, 38.0], [161.044601, 60.0], [212.288803, 37.0], [272.2034, 42.0], [281.248993, 501.0], [283.264191, 999.0], [295.262787, 240.0], [297.279907, 474.0], [305.059204, 187.0], [357.280701, 72.0], [366.055603, 50.0], [419.254395, 127.0], [433.270386, 89.0], [437.266113, 128.0], [564.565796, 41.0], [593.578918, 44.0], [594.573608, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 178.0505 Da; putative annotation: N/A; putative formula: C5H11N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "519.159000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON6_neg-milk:scan:3755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353658", "EXTRACTSCAN": "32119", "SCANS": "32119", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01t9-2911100000-f3bc75fc8ef03266b483"}, "peaks": [[44.9972, 68.0], [59.013, 68.0], [71.010399, 68.0], [72.992302, 68.0], [87.002998, 272.0], [88.012703, 58.0], [89.0242, 204.0], [90.997498, 58.0], [91.204002, 58.0], [99.007698, 68.0], [101.023102, 68.0], [105.015503, 58.0], [107.008003, 68.0], [112.727501, 58.0], [113.020103, 474.0], [113.298203, 58.0], [113.993401, 58.0], [115.316101, 58.0], [116.038597, 58.0], [117.014099, 68.0], [119.033997, 204.0], [125.0261, 58.0], [131.035004, 136.0], [141.000305, 68.0], [143.035202, 58.0], [146.0392, 68.0], [159.035004, 68.0], [161.008408, 136.0], [177.046097, 68.0], [179.052597, 999.0], [187.005295, 68.0], [192.985107, 68.0], [213.034897, 68.0], [238.977402, 68.0], [270.985199, 68.0], [278.964386, 58.0], [280.989105, 68.0], [289.0224, 68.0], [310.989807, 68.0], [326.98999, 58.0], [332.96109, 58.0], [338.952698, 58.0], [339.102814, 68.0], [340.994598, 58.0], [342.993195, 58.0], [345.974609, 58.0], [365.011414, 58.0], [369.015015, 58.0], [380.983704, 58.0], [459.333893, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Carpinontriol B (delta mass: 94.0825 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Da.gl._1-F,8_01_16851:scan:825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353659", "EXTRACTSCAN": "32120", "SCANS": "32120", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0494000000-5a551230788739dbf6d3"}, "peaks": [[59.991699, 99.0], [62.729099, 88.0], [110.310799, 147.0], [111.080101, 165.0], [119.043701, 136.0], [122.3974, 88.0], [124.943497, 103.0], [129.108704, 180.0], [142.723297, 99.0], [155.113907, 140.0], [173.131607, 184.0], [174.032501, 121.0], [187.110794, 136.0], [195.539001, 147.0], [195.999603, 107.0], [201.012802, 217.0], [201.110504, 169.0], [205.034607, 129.0], [207.031693, 151.0], [209.056793, 173.0], [211.097595, 140.0], [212.073593, 165.0], [213.1353, 107.0], [214.116592, 114.0], [219.962997, 158.0], [228.068893, 103.0], [229.153503, 118.0], [237.063797, 95.0], [239.059998, 92.0], [242.032104, 132.0], [246.092194, 95.0], [247.961594, 103.0], [254.185303, 136.0], [261.027802, 95.0], [269.08609, 147.0], [271.100403, 121.0], [275.218903, 118.0], [285.073486, 136.0], [286.010406, 125.0], [287.15271, 342.0], [305.164093, 999.0], [313.210785, 114.0], [317.166595, 132.0], [324.174988, 99.0], [332.020508, 99.0], [333.213196, 95.0], [337.193787, 180.0], [341.096588, 92.0], [409.446289, 99.0], [437.126709, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 271.2686 Da; putative annotation: N/A; putative formula: C20H33NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "446.293000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:1950_A_4_NEG_C18:scan:10546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353660", "EXTRACTSCAN": "32121", "SCANS": "32121", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-9210000000-a436d321ba8fc30f51b0"}, "peaks": [[59.013699, 225.0], [60.6138, 97.0], [71.013496, 358.0], [73.029404, 170.0], [74.024498, 964.0], [75.008499, 999.0], [85.029198, 860.0], [85.207901, 101.0], [96.9599, 357.0], [99.008598, 150.0], [100.933899, 258.0], [113.0243, 560.0], [116.928802, 168.0], [157.014801, 103.0], [175.023499, 107.0], [178.283905, 230.0], [244.759399, 112.0], [271.229095, 715.0], [280.993896, 98.0], [313.241699, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 24.0001 Da; putative annotation: N/A; putative formula: C2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-rf:scan:6415", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353661", "EXTRACTSCAN": "32122", "SCANS": "32122", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03yj-7900000000-e2c14f996a04793bce79"}, "peaks": [[40.998402, 59.0], [42.993801, 25.0], [44.993198, 25.0], [55.015099, 25.0], [57.0284, 25.0], [59.014198, 117.0], [60.019299, 25.0], [61.9851, 25.0], [65.997101, 29.0], [67.055099, 25.0], [67.448196, 25.0], [69.029404, 180.0], [70.004303, 25.0], [71.009697, 147.0], [71.287102, 25.0], [72.550499, 25.0], [73.024101, 29.0], [76.970802, 25.0], [78.959999, 25.0], [80.023903, 25.0], [81.030296, 521.0], [85.026802, 29.0], [87.045998, 29.0], [95.047302, 178.0], [96.809196, 29.0], [97.0625, 565.0], [98.988197, 25.0], [101.016197, 25.0], [108.013901, 59.0], [111.0186, 25.0], [113.022202, 999.0], [114.343803, 25.0], [115.073898, 574.0], [115.534203, 29.0], [117.4515, 25.0], [119.017899, 59.0], [120.929802, 25.0], [125.020798, 459.0], [126.030098, 25.0], [129.056793, 25.0], [132.022598, 25.0], [141.053604, 268.0], [143.098999, 29.0], [158.927399, 29.0], [159.069107, 29.0], [161.085495, 25.0], [167.032898, 25.0], [185.0495, 29.0], [201.020599, 25.0], [203.050201, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2,5,6-Trichloro-1H-benzo[d]imidazole (delta mass: 662.6315 Da; putative annotation: N/A; putative formula: C44H87O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "881.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST001987:Neg39:scan:6535", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353662", "EXTRACTSCAN": "32123", "SCANS": "32123", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0021111190-905ad060fca7d2c64032"}, "peaks": [[218.919495, 133.0], [235.088104, 72.0], [241.131607, 93.0], [253.194595, 97.0], [255.209305, 115.0], [283.246796, 137.0], [293.897003, 147.0], [313.224396, 119.0], [348.832489, 122.0], [354.942993, 111.0], [367.8927, 108.0], [373.185089, 108.0], [385.108795, 68.0], [385.216309, 79.0], [452.30191, 101.0], [459.1633, 111.0], [481.3461, 126.0], [491.40271, 111.0], [528.47821, 72.0], [534.446106, 93.0], [540.232483, 144.0], [542.718506, 176.0], [569.250183, 129.0], [605.422607, 140.0], [661.433472, 83.0], [672.853882, 68.0], [678.87207, 122.0], [681.458923, 90.0], [744.618713, 90.0], [763.594177, 129.0], [791.315796, 97.0], [794.124329, 72.0], [810.531799, 108.0], [831.643372, 86.0], [834.708984, 97.0], [835.723572, 144.0], [836.278076, 129.0], [844.619995, 104.0], [845.589783, 999.0], [845.861084, 68.0], [846.248901, 68.0], [846.55249, 165.0], [846.591492, 661.0], [847.138611, 79.0], [847.5979, 273.0], [849.45697, 68.0], [876.764282, 115.0], [877.571777, 97.0], [880.679199, 126.0], [881.33313, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 292.1522 Da; putative annotation: N/A; putative formula: C13H24O7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181106_JJ_KZ_Switchgrass_Greenhouse_Rhizo3_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-W-Mid-T2-3-E129_IR02_32:scan:1631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353663", "EXTRACTSCAN": "32124", "SCANS": "32124", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9300000000-c456b6cad8726b9ec1d3"}, "peaks": [[52.919201, 138.0], [56.320702, 90.0], [56.463001, 109.0], [59.0121, 524.0], [61.076401, 114.0], [62.983601, 109.0], [69.832199, 96.0], [71.0121, 999.0], [71.199997, 120.0], [73.027802, 471.0], [85.028, 557.0], [87.007103, 273.0], [89.022797, 213.0], [99.007401, 175.0], [100.6082, 101.0], [101.022697, 694.0], [102.385498, 113.0], [113.022697, 193.0], [118.591599, 131.0], [146.301102, 120.0], [291.144287, 138.0], [297.667603, 108.0], [420.560394, 115.0], [423.184814, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 611.191 Da; putative annotation: N/A; putative formula: C26H29N9O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "790.247000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-2-420_IR02_032:scan:5321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353664", "EXTRACTSCAN": "32125", "SCANS": "32125", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gb9-2900021600-5768d5cb356670a15a28"}, "peaks": [[55.871399, 35.0], [59.0131, 33.0], [62.4263, 28.0], [63.618599, 31.0], [71.013397, 64.0], [79.357697, 36.0], [83.086601, 30.0], [89.0243, 128.0], [101.024399, 66.0], [113.0243, 56.0], [166.054398, 999.0], [179.055893, 89.0], [341.10849, 92.0], [411.898285, 36.0], [503.161896, 247.0], [574.157288, 53.0], [632.223572, 130.0], [653.446228, 38.0], [674.839905, 38.0], [736.214905, 95.0], [754.226624, 579.0], [772.236084, 206.0], [790.255005, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 102.0336 Da; putative annotation: N/A; putative formula: C5H2N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "605.195000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096871_n:scan:150", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353665", "EXTRACTSCAN": "32126", "SCANS": "32126", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9500000000-df59de36397349702ec6"}, "peaks": [[50.709499, 58.0], [59.283001, 66.0], [62.532398, 61.0], [71.012299, 185.0], [74.177399, 66.0], [85.028, 172.0], [87.007401, 120.0], [89.022697, 161.0], [89.471901, 67.0], [96.958603, 999.0], [96.968597, 86.0], [98.954697, 366.0], [101.023102, 161.0], [111.0075, 254.0], [113.022903, 361.0], [117.017799, 149.0], [117.223297, 75.0], [133.013199, 92.0], [151.060303, 145.0], [173.045395, 101.0], [175.012497, 84.0], [283.939606, 85.0], [416.200897, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 204.043 Da; putative annotation: N/A; putative formula: C4H8N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.089000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_087:scan:1662", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353666", "EXTRACTSCAN": "32127", "SCANS": "32127", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-4920000000-95b736e307f74273d9f6"}, "peaks": [[57.033501, 776.0], [58.0289, 202.0], [59.012798, 999.0], [71.012802, 408.0], [72.991798, 517.0], [73.028503, 328.0], [83.0495, 278.0], [85.028099, 651.0], [87.007698, 418.0], [95.0495, 204.0], [97.028702, 284.0], [99.0075, 225.0], [107.048798, 320.0], [109.064796, 200.0], [111.043701, 382.0], [112.038902, 274.0], [121.064697, 358.0], [122.060303, 283.0], [123.044296, 391.0], [123.079498, 238.0], [124.038498, 221.0], [125.022499, 259.0], [125.059898, 233.0], [131.032593, 197.0], [133.100403, 326.0], [135.044296, 274.0], [135.079803, 365.0], [136.075699, 234.0], [137.059296, 281.0], [147.080093, 374.0], [149.059006, 337.0], [149.096603, 280.0], [159.080597, 375.0], [159.115707, 282.0], [161.0961, 496.0], [163.076797, 393.0], [171.789795, 225.0], [175.074097, 275.0], [175.111099, 278.0], [177.089493, 457.0], [177.125305, 336.0], [178.088501, 216.0], [185.094604, 231.0], [189.0914, 198.0], [203.106506, 783.0], [204.1017, 248.0], [219.101593, 315.0], [221.119003, 372.0], [247.094498, 213.0], [265.109009, 329.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 174.0529 Da; putative annotation: QUINIC ACID; putative formula: C7H10O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E34_NEG:scan:128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353667", "EXTRACTSCAN": "32128", "SCANS": "32128", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-9714000000-dbc75e34410f35688009"}, "peaks": [[55.0177, 20.0], [57.033199, 63.0], [57.310902, 16.0], [59.009899, 28.0], [59.012501, 427.0], [60.210899, 20.0], [69.033096, 78.0], [71.012497, 158.0], [71.586304, 23.0], [72.991699, 41.0], [73.028297, 145.0], [75.007401, 25.0], [78.957497, 22.0], [79.955902, 21.0], [80.964104, 26.0], [81.033096, 76.0], [83.012398, 49.0], [83.048897, 142.0], [85.028297, 110.0], [87.007202, 36.0], [87.0438, 148.0], [89.023102, 60.0], [93.032997, 34.0], [95.012398, 24.0], [96.639801, 15.0], [99.0075, 26.0], [99.4534, 16.0], [101.016296, 32.0], [101.023102, 999.0], [103.039001, 31.0], [103.919197, 24.0], [111.0439, 231.0], [113.023102, 30.0], [119.033096, 21.0], [120.752602, 17.0], [129.052994, 18.0], [131.0336, 23.0], [147.064804, 54.0], [148.172806, 17.0], [163.060104, 23.0], [173.043503, 31.0], [184.767593, 15.0], [191.055099, 77.0], [203.091797, 24.0], [247.081894, 275.0], [337.076508, 126.0], [337.1138, 881.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 77.0195 Da; putative annotation: N/A; putative formula: H3N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_16NEG:scan:473", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353668", "EXTRACTSCAN": "32129", "SCANS": "32129", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-9800000000-57ff3cf7ce90d960fe8e"}, "peaks": [[52.793499, 40.0], [60.914501, 36.0], [71.013802, 999.0], [72.017197, 689.0], [84.016998, 50.0], [85.029297, 158.0], [85.477203, 36.0], [86.032898, 286.0], [89.024498, 990.0], [90.024902, 42.0], [90.027802, 688.0], [95.013603, 114.0], [96.016998, 149.0], [100.040497, 72.0], [101.024597, 621.0], [102.027901, 750.0], [105.4543, 36.0], [113.024399, 278.0], [114.027802, 603.0], [119.035103, 294.0], [120.038399, 373.0], [131.035202, 87.0], [132.0383, 55.0], [144.0383, 138.0], [145.098206, 127.0], [168.028107, 450.0], [179.055893, 44.0], [180.059494, 122.0], [200.360397, 48.0], [225.986801, 96.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 200.084 Da; putative annotation: N/A; putative formula: C13H12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353669", "EXTRACTSCAN": "32130", "SCANS": "32130", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9841300000-3ff826315ae598a0f5c8"}, "peaks": [[57.033699, 145.0], [59.012798, 267.0], [69.0336, 103.0], [71.012802, 160.0], [72.992104, 375.0], [73.028603, 354.0], [75.007896, 223.0], [83.012901, 118.0], [85.028503, 205.0], [87.007797, 265.0], [87.044296, 124.0], [97.028503, 187.0], [99.008003, 117.0], [99.044098, 170.0], [101.023697, 105.0], [109.028503, 100.0], [111.044098, 124.0], [113.023399, 121.0], [115.038696, 120.0], [121.0653, 135.0], [123.044296, 154.0], [124.039703, 110.0], [125.023804, 122.0], [125.059898, 131.0], [127.039101, 112.0], [135.044006, 99.0], [135.080597, 111.0], [137.060303, 211.0], [147.0811, 120.0], [149.060196, 157.0], [151.075607, 118.0], [153.054901, 99.0], [163.075607, 145.0], [165.054901, 123.0], [185.097107, 113.0], [201.092102, 138.0], [213.091599, 128.0], [215.107101, 114.0], [217.087402, 126.0], [217.122803, 105.0], [219.052399, 244.0], [219.079102, 137.0], [219.1026, 151.0], [243.1026, 148.0], [259.133392, 100.0], [287.1297, 150.0], [303.123993, 102.0], [349.13269, 160.0], [393.119995, 173.0], [425.139496, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 611.4317 Da; putative annotation: N/A; putative formula: C34H62NO6P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "760.477000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep3:scan:6372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353670", "EXTRACTSCAN": "32131", "SCANS": "32131", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h99-9500000100-c872aaec82855def42c2"}, "peaks": [[53.9496, 68.0], [56.1096, 68.0], [56.162998, 76.0], [56.310799, 69.0], [58.124802, 60.0], [58.423698, 67.0], [59.012798, 310.0], [60.266399, 71.0], [60.740501, 70.0], [63.146999, 68.0], [65.790703, 76.0], [65.798798, 74.0], [68.511803, 92.0], [71.012901, 671.0], [72.588898, 68.0], [72.885696, 68.0], [72.992104, 299.0], [75.007896, 131.0], [83.853302, 83.0], [85.028503, 474.0], [87.007797, 212.0], [89.023499, 123.0], [92.928101, 97.0], [94.209503, 64.0], [99.007797, 97.0], [103.073196, 70.0], [113.023499, 999.0], [118.334801, 72.0], [131.033905, 76.0], [133.013504, 188.0], [154.995697, 602.0], [158.130493, 77.0], [192.860596, 64.0], [239.110992, 77.0], [240.314896, 76.0], [282.508301, 71.0], [303.504486, 142.0], [441.226715, 73.0], [504.566589, 70.0], [507.342712, 88.0], [520.696411, 85.0], [702.517029, 320.0], [703.522888, 136.0], [724.50293, 174.0], [725.502808, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 35.0162 Da; putative annotation: N/A; putative formula: C3HNO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "302.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_A_Sept_m18:scan:85", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353671", "EXTRACTSCAN": "32132", "SCANS": "32132", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4910000000-8bee97f2d8c72b30b2c6"}, "peaks": [[59.008701, 77.0], [71.008499, 62.0], [73.024498, 30.0], [74.0196, 33.0], [78.030701, 73.0], [78.954803, 582.0], [79.953102, 66.0], [80.913002, 23.0], [87.005898, 26.0], [88.037598, 58.0], [89.021599, 211.0], [90.025703, 21.0], [92.926498, 60.0], [94.9235, 31.0], [96.959396, 37.0], [96.968697, 188.0], [100.039597, 24.0], [101.023598, 36.0], [115.0028, 22.0], [118.050003, 23.0], [119.033897, 28.0], [120.953598, 24.0], [122.023903, 999.0], [123.027298, 66.0], [124.0065, 631.0], [124.050598, 22.0], [127.050598, 24.0], [128.034302, 30.0], [131.081802, 119.0], [132.029602, 60.0], [133.013504, 41.0], [135.030396, 264.0], [139.983597, 35.0], [145.060806, 43.0], [145.097198, 23.0], [146.045197, 30.0], [148.949295, 20.0], [151.025497, 68.0], [152.9953, 47.0], [154.061295, 55.0], [154.927704, 21.0], [164.944, 24.0], [168.027298, 103.0], [168.042603, 98.0], [173.104095, 45.0], [181.965393, 50.0], [189.087402, 24.0], [242.079605, 332.0], [243.083603, 22.0], [267.073486, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-Xylose CollisionEnergy:102040 (delta mass: 110.0731 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_H1:scan:263", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353672", "EXTRACTSCAN": "32133", "SCANS": "32133", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-4390000000-206421b85956b022c9e0"}, "peaks": [[57.5741, 91.0], [59.013, 178.0], [71.0131, 161.0], [71.172401, 90.0], [82.262001, 94.0], [83.013397, 111.0], [85.029099, 133.0], [109.534302, 87.0], [115.003304, 132.0], [149.054596, 98.0], [153.092102, 133.0], [197.1194, 165.0], [215.128906, 999.0], [231.358505, 103.0], [241.1091, 226.0], [259.119385, 287.0], [259.156494, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 200.1202 Da; putative annotation: N/A; putative formula: C14H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "395.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:2761", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353673", "EXTRACTSCAN": "32134", "SCANS": "32134", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-8397000000-9ba85b22bb6bf28060ef"}, "peaks": [[57.0336, 148.0], [59.012901, 241.0], [72.992104, 133.0], [73.028503, 515.0], [75.007698, 999.0], [79.956596, 113.0], [80.963997, 111.0], [83.049202, 122.0], [87.007896, 115.0], [87.044197, 118.0], [97.028397, 133.0], [99.044502, 128.0], [111.007896, 106.0], [139.0755, 100.0], [149.059998, 99.0], [163.075806, 105.0], [175.111893, 104.0], [187.112, 128.0], [189.127701, 127.0], [191.1082, 128.0], [199.113098, 116.0], [200.987396, 174.0], [201.128098, 106.0], [215.107498, 136.0], [219.102905, 102.0], [220.001007, 387.0], [229.123199, 120.0], [231.101898, 105.0], [231.139404, 238.0], [231.175903, 136.0], [243.104401, 141.0], [243.139008, 148.0], [245.118607, 97.0], [247.133408, 126.0], [257.15509, 106.0], [259.134399, 111.0], [275.128998, 289.0], [275.165192, 190.0], [287.128601, 173.0], [289.145905, 108.0], [307.155914, 117.0], [319.118713, 221.0], [319.154388, 294.0], [319.192413, 102.0], [333.134888, 98.0], [351.14151, 103.0], [351.181702, 253.0], [363.146393, 180.0], [395.068298, 103.0], [395.176086, 968.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 122.073 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_B2:scan:185", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353674", "EXTRACTSCAN": "32135", "SCANS": "32135", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7902000000-f4e1ddbdc251279a06a5"}, "peaks": [[50.8643, 63.0], [56.543701, 67.0], [59.0131, 214.0], [71.013199, 159.0], [71.049301, 72.0], [73.171501, 74.0], [84.424896, 69.0], [85.368896, 72.0], [86.641296, 68.0], [86.874298, 75.0], [89.023804, 236.0], [99.008301, 108.0], [109.030602, 88.0], [113.0242, 97.0], [113.060799, 160.0], [121.029602, 999.0], [138.032501, 108.0], [161.046204, 115.0], [301.129303, 227.0], [301.163391, 138.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 138.0188 Da; putative annotation: N/A; putative formula: C2H7N2O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095654:Liver_PQC_HILICneg:scan:12317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353675", "EXTRACTSCAN": "32136", "SCANS": "32136", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-6590000000-a97de9d5658c73e8e1d5"}, "peaks": [[43.019001, 41.0], [52.143902, 34.0], [59.014, 335.0], [71.014198, 136.0], [73.0299, 88.0], [85.029999, 78.0], [87.008698, 34.0], [101.024498, 333.0], [113.025101, 133.0], [131.035507, 69.0], [135.505402, 32.0], [146.370499, 29.0], [221.067001, 999.0], [243.049194, 49.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Hydroxyproline - 30.0 eV (delta mass: 25.9787 Da; putative annotation: N/A; putative formula: CH-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "156.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:43_b1t4_wt:scan:322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353676", "EXTRACTSCAN": "32137", "SCANS": "32137", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9400000000-1c98503349b3385d08d9"}, "peaks": [[68.049599, 27.0], [79.463097, 12.0], [84.044502, 999.0], [84.084396, 21.0], [94.029198, 49.0], [96.968597, 20.0], [110.023903, 84.0], [112.039398, 197.0], [117.879204, 14.0], [156.029404, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 181.8697 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.941000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097032_n:scan:101", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353677", "EXTRACTSCAN": "32138", "SCANS": "32138", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-6940000000-baef1265710c9c2be570"}, "peaks": [[59.012299, 235.0], [59.474499, 87.0], [63.754799, 74.0], [71.012398, 259.0], [72.991501, 124.0], [73.027901, 188.0], [75.007202, 233.0], [80.915199, 83.0], [85.027901, 254.0], [87.007103, 157.0], [89.022903, 262.0], [92.926804, 102.0], [94.979401, 93.0], [96.958801, 402.0], [99.007103, 115.0], [101.022903, 344.0], [103.001801, 77.0], [105.017899, 150.0], [111.008003, 103.0], [112.9841, 83.0], [113.023102, 227.0], [118.939903, 81.0], [119.033401, 102.0], [129.017899, 121.0], [130.982498, 257.0], [131.034195, 103.0], [136.938904, 215.0], [137.034393, 75.0], [139.039001, 87.0], [142.994995, 151.0], [158.977402, 999.0], [161.044495, 177.0], [163.059906, 146.0], [165.039505, 76.0], [176.900101, 160.0], [179.055603, 110.0], [180.912796, 108.0], [200.931503, 385.0], [202.944504, 96.0], [221.066193, 272.0], [226.966003, 232.0], [228.9272, 180.0], [242.944199, 91.0], [254.943802, 105.0], [266.89859, 185.0], [272.953705, 147.0], [278.844604, 131.0], [283.663513, 88.0], [294.895996, 137.0], [362.985504, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 737.6078 Da; putative annotation: N/A; putative formula: C47H75N7)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "898.653000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SPC-WM_n:scan:6769", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353678", "EXTRACTSCAN": "32139", "SCANS": "32139", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h2r-5912002000-75f10fe87b41a37df288"}, "peaks": [[78.958099, 52.0], [83.013, 25.0], [85.028603, 67.0], [89.023598, 999.0], [95.012802, 55.0], [97.520103, 26.0], [100.441498, 26.0], [101.016296, 51.0], [101.023598, 886.0], [113.023499, 476.0], [119.026604, 27.0], [119.034203, 271.0], [122.625999, 27.0], [131.033905, 57.0], [143.033997, 103.0], [149.044495, 41.0], [152.994797, 81.0], [161.044098, 31.0], [179.054596, 47.0], [239.238403, 68.0], [280.264587, 160.0], [281.247986, 53.0], [305.023804, 39.0], [305.059509, 62.0], [308.258911, 66.0], [361.310089, 66.0], [363.3638, 135.0], [391.358002, 40.0], [393.374207, 141.0], [409.367096, 75.0], [434.398407, 114.0], [529.360413, 33.0], [552.866089, 33.0], [672.502625, 38.0], [672.630493, 540.0], [690.636597, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norphenylephrine (delta mass: 40.9788 Da; putative annotation: N/A; putative formula: CNO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC6_MSMS_100_300:scan:2575", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353679", "EXTRACTSCAN": "32140", "SCANS": "32140", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006x-9500000000-f6d82f00dfc604f13a37"}, "peaks": [[51.3311, 36.0], [55.223701, 34.0], [57.061199, 32.0], [57.974701, 52.0], [61.987301, 83.0], [65.039001, 80.0], [75.0233, 92.0], [79.956802, 79.0], [81.605698, 38.0], [93.034302, 999.0], [121.029602, 556.0], [121.066597, 51.0], [149.062195, 50.0], [150.056198, 92.0], [158.846802, 193.0], [193.049698, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 678.6688 Da; putative annotation: N/A; putative formula: C48H86O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "839.714000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:677_SFG-WM_n:scan:7200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353680", "EXTRACTSCAN": "32141", "SCANS": "32141", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6922001000-ba86e0e826ba5fa1492e"}, "peaks": [[78.958099, 89.0], [79.876999, 27.0], [80.013496, 27.0], [83.012604, 51.0], [85.028603, 98.0], [85.385002, 31.0], [87.0075, 33.0], [88.039497, 45.0], [89.023499, 999.0], [89.028099, 21.0], [95.012703, 63.0], [101.023399, 807.0], [101.030998, 61.0], [101.118698, 28.0], [113.023399, 380.0], [119.033997, 214.0], [131.242996, 35.0], [140.011398, 31.0], [143.034302, 89.0], [152.995102, 61.0], [159.056198, 28.0], [161.045197, 31.0], [168.042007, 159.0], [239.237396, 75.0], [275.836609, 29.0], [278.247803, 41.0], [280.263885, 219.0], [283.264496, 39.0], [290.250214, 38.0], [305.041595, 88.0], [308.258606, 55.0], [340.955505, 33.0], [351.362915, 175.0], [379.357513, 40.0], [381.373505, 35.0], [396.742493, 28.0], [397.370087, 65.0], [422.400787, 76.0], [434.290192, 42.0], [438.782715, 31.0], [446.929688, 39.0], [660.627319, 316.0], [839.69751, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 124.0888 Da; putative annotation: N/A; putative formula: C8H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_C6:scan:719", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353681", "EXTRACTSCAN": "32142", "SCANS": "32142", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-9880000000-79d511754c81f47e09ea"}, "peaks": [[54.091202, 73.0], [59.0131, 999.0], [64.393501, 64.0], [71.013199, 101.0], [72.992302, 101.0], [73.0289, 108.0], [79.152702, 73.0], [83.013298, 252.0], [83.049599, 82.0], [85.0289, 145.0], [87.044601, 207.0], [97.0653, 88.0], [99.0448, 111.0], [101.449501, 73.0], [105.199799, 72.0], [115.039597, 193.0], [123.081802, 77.0], [125.060501, 85.0], [125.097099, 104.0], [149.097595, 124.0], [157.087708, 89.0], [167.107803, 192.0], [171.102203, 631.0], [183.103104, 132.0], [185.118103, 118.0], [186.067993, 111.0], [193.122894, 161.0], [211.098099, 146.0], [211.134399, 159.0], [213.113602, 89.0], [219.497192, 91.0], [229.144608, 357.0], [231.125397, 110.0], [237.112, 405.0], [255.124695, 211.0], [273.134705, 488.0], [273.172089, 222.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:RP022912 D-Sorbitol|Sorbo|(3S,4S,5R)-hexane-1,2,3,4,5,6-hexol (delta mass: 37.9424 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.014000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1704_Ld1s_plus_ABX_spleen_P79_2_20200815120521:scan:62", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353682", "EXTRACTSCAN": "32143", "SCANS": "32143", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00vj-8900000000-07d8abb5db59179e1852"}, "peaks": [[57.0294, 185.0], [59.008598, 135.0], [64.4412, 98.0], [66.983597, 89.0], [67.100403, 94.0], [70.226303, 86.0], [71.008301, 999.0], [73.024498, 179.0], [74.0196, 136.0], [78.954803, 727.0], [82.640503, 82.0], [83.009903, 303.0], [85.007004, 186.0], [85.026199, 232.0], [85.633499, 86.0], [89.021599, 433.0], [96.968399, 92.0], [99.007797, 411.0], [111.007797, 321.0], [112.987099, 548.0], [114.3535, 105.0], [115.019798, 577.0], [127.050301, 234.0], [129.018494, 481.0], [131.045395, 137.0], [135.030197, 339.0], [142.997604, 141.0], [145.060898, 377.0], [151.025497, 303.0], [157.030197, 394.0], [157.076401, 112.0], [169.045898, 160.0], [178.448395, 102.0], [181.071396, 101.0], [187.041306, 329.0], [196.908203, 100.0], [219.0672, 460.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 268.1106 Da; putative annotation: N/A; putative formula: C10H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_071:scan:3378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353683", "EXTRACTSCAN": "32144", "SCANS": "32144", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9400000000-a3618dc72464c00847f0"}, "peaks": [[50.663399, 132.0], [57.034401, 584.0], [59.013599, 999.0], [71.013496, 182.0], [71.050201, 146.0], [72.993202, 227.0], [73.029297, 457.0], [83.050003, 191.0], [85.028999, 218.0], [87.008797, 247.0], [87.045097, 170.0], [95.050201, 136.0], [96.959198, 185.0], [97.028999, 141.0], [99.009003, 124.0], [99.045998, 141.0], [109.065598, 170.0], [111.045303, 144.0], [111.080299, 175.0], [113.024399, 118.0], [116.928398, 163.0], [121.066498, 128.0], [123.082703, 122.0], [125.026299, 135.0], [125.061096, 178.0], [135.081696, 197.0], [149.098801, 121.0], [151.075806, 126.0], [159.119095, 116.0], [187.113297, 154.0], [191.106995, 140.0], [269.192413, 125.0], [285.116486, 112.0], [287.205414, 229.0], [331.193115, 169.0], [357.202087, 119.0], [375.167206, 149.0], [419.178314, 171.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 208.1103 Da; putative annotation: N/A; putative formula: C12H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353684", "EXTRACTSCAN": "32145", "SCANS": "32145", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fmr-9720100000-c7a67bc1107ef50e6168"}, "peaks": [[57.033699, 207.0], [59.012798, 451.0], [71.012802, 289.0], [72.992104, 631.0], [73.028503, 438.0], [75.007698, 412.0], [81.033897, 113.0], [83.013, 129.0], [83.049301, 159.0], [85.028503, 376.0], [87.007797, 453.0], [87.044403, 123.0], [89.023201, 130.0], [95.049004, 128.0], [97.028603, 233.0], [99.008003, 137.0], [99.044296, 258.0], [101.023399, 225.0], [109.028603, 118.0], [109.064796, 139.0], [111.044296, 224.0], [113.023499, 203.0], [113.0597, 161.0], [115.039299, 133.0], [121.064903, 115.0], [123.043999, 166.0], [123.080597, 126.0], [125.023697, 157.0], [125.059998, 316.0], [127.0392, 179.0], [137.059204, 136.0], [139.038895, 137.0], [141.054794, 117.0], [147.080597, 110.0], [151.075302, 135.0], [153.054794, 153.0], [155.034607, 141.0], [161.060593, 103.0], [161.096298, 102.0], [165.056, 135.0], [177.091797, 125.0], [179.070999, 142.0], [207.102203, 168.0], [213.067307, 152.0], [218.691299, 229.0], [218.718002, 572.0], [221.082397, 107.0], [303.15799, 177.0], [367.140198, 153.0], [403.154388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"3,4-DIHYDROXYPHENYLGLYCOL\"\" (delta mass: 292.2763 Da; putative annotation: N/A; putative formula: C20H36O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "461.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T18_Final:scan:13565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353685", "EXTRACTSCAN": "32146", "SCANS": "32146", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3511900000-2308ee5c07bf58811a1e"}, "peaks": [[54.567402, 50.0], [55.8372, 59.0], [59.207802, 52.0], [64.6222, 63.0], [66.295998, 74.0], [72.388199, 67.0], [91.913696, 132.0], [103.9048, 72.0], [121.968002, 61.0], [129.562897, 62.0], [132.338806, 66.0], [141.055298, 82.0], [151.039795, 161.0], [172.030594, 77.0], [177.843201, 74.0], [189.931305, 93.0], [195.0298, 108.0], [262.694489, 77.0], [278.566711, 72.0], [280.555115, 71.0], [300.027496, 86.0], [384.485687, 77.0], [415.321503, 999.0], [416.326111, 301.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 290.1163 Da; putative annotation: N/A; putative formula: C17H22S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353686", "EXTRACTSCAN": "32147", "SCANS": "32147", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0l71-9850200000-639a833caee7098fe56a"}, "peaks": [[57.033699, 441.0], [59.012901, 461.0], [64.347, 175.0], [71.012802, 376.0], [72.992302, 683.0], [73.028603, 568.0], [73.445, 153.0], [75.007797, 265.0], [80.964401, 198.0], [85.028503, 415.0], [87.007896, 679.0], [95.048599, 164.0], [97.028503, 421.0], [99.044296, 388.0], [101.023804, 281.0], [107.049202, 192.0], [109.064796, 238.0], [111.044197, 339.0], [113.023697, 339.0], [115.039101, 157.0], [116.579002, 157.0], [121.065002, 188.0], [123.044403, 220.0], [125.059502, 216.0], [130.141098, 182.0], [135.044403, 375.0], [135.080704, 295.0], [137.022598, 212.0], [137.060806, 322.0], [139.039505, 217.0], [151.076004, 278.0], [162.259003, 199.0], [165.054993, 207.0], [179.071198, 300.0], [187.078003, 163.0], [209.062103, 175.0], [215.068604, 166.0], [215.1064, 236.0], [219.068695, 160.0], [219.104507, 225.0], [219.797104, 999.0], [229.120605, 204.0], [235.098999, 170.0], [259.131897, 238.0], [265.537689, 182.0], [275.130188, 174.0], [289.112396, 177.0], [407.176788, 338.0], [421.15509, 181.0], [453.148804, 934.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GULONIC ACID GAMA-LACTONE (delta mass: 43.021 Da; putative annotation: N/A; putative formula: HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:1200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353687", "EXTRACTSCAN": "32148", "SCANS": "32148", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-7930000000-93477ceac392b22b69b9"}, "peaks": [[59.012798, 316.0], [60.016102, 93.0], [69.816002, 23.0], [71.012802, 110.0], [72.016197, 42.0], [72.991898, 25.0], [74.023697, 210.0], [75.007698, 306.0], [76.0112, 104.0], [82.0289, 41.0], [85.028198, 67.0], [86.023598, 55.0], [86.0317, 61.0], [87.007599, 74.0], [88.011002, 35.0], [89.017097, 32.0], [89.023399, 763.0], [90.0214, 27.0], [90.026802, 354.0], [91.930199, 35.0], [94.028603, 29.0], [99.007797, 140.0], [100.0112, 143.0], [119.049202, 106.0], [129.018204, 194.0], [130.021698, 277.0], [137.471603, 27.0], [142.022003, 51.0], [147.956696, 253.0], [147.968796, 44.0], [148.075806, 32.0], [148.966507, 32.0], [159.028107, 33.0], [160.032196, 92.0], [161.047501, 365.0], [163.039398, 161.0], [164.070602, 148.0], [165.054596, 30.0], [168.014496, 123.0], [176.070999, 288.0], [177.039703, 131.0], [178.042892, 323.0], [191.946198, 61.0], [194.081207, 403.0], [196.054306, 31.0], [202.043304, 85.0], [204.267807, 25.0], [220.059204, 35.0], [238.0242, 32.0], [238.067307, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 384.143 Da; putative annotation: N/A; putative formula: C19H28O4S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "545.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_15:scan:2214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353688", "EXTRACTSCAN": "32149", "SCANS": "32149", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00aj-9510010000-412837d89240cf5aacb6"}, "peaks": [[57.0336, 129.0], [59.012699, 169.0], [69.033203, 74.0], [71.012802, 114.0], [72.991997, 208.0], [73.028702, 474.0], [75.007698, 115.0], [78.957802, 236.0], [79.956398, 575.0], [80.964104, 999.0], [83.012497, 130.0], [85.028297, 210.0], [87.007698, 125.0], [87.0438, 96.0], [94.979797, 76.0], [95.048897, 109.0], [97.028397, 224.0], [99.007599, 203.0], [101.022903, 141.0], [103.002296, 98.0], [109.028603, 112.0], [109.065002, 89.0], [111.007599, 118.0], [111.044098, 128.0], [113.023499, 186.0], [115.038399, 96.0], [116.927399, 102.0], [121.0644, 94.0], [123.0439, 149.0], [125.023499, 164.0], [127.039299, 90.0], [135.044296, 97.0], [135.0802, 75.0], [137.059494, 75.0], [139.039398, 128.0], [141.018005, 82.0], [143.0336, 98.0], [151.075302, 104.0], [153.055099, 89.0], [163.074905, 151.0], [165.054001, 94.0], [191.070801, 84.0], [201.090698, 87.0], [201.442001, 78.0], [219.529907, 216.0], [219.555801, 259.0], [293.094299, 75.0], [303.160492, 103.0], [501.140503, 102.0], [545.164185, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 98.0841 Da; putative annotation: N/A; putative formula: C5H10N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:blank01_neg:scan:4121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353689", "EXTRACTSCAN": "32150", "SCANS": "32150", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3960000000-eba44a816948aec6f933"}, "peaks": [[57.3405, 65.0], [57.378601, 66.0], [59.013302, 106.0], [59.260101, 76.0], [65.984703, 69.0], [69.416199, 66.0], [74.936699, 67.0], [75.407997, 75.0], [79.685303, 82.0], [80.981598, 73.0], [90.454697, 65.0], [99.008797, 128.0], [99.925797, 95.0], [103.761101, 65.0], [114.967903, 87.0], [115.040001, 135.0], [118.457298, 69.0], [123.081596, 194.0], [130.962097, 73.0], [140.947601, 117.0], [143.072098, 90.0], [151.076401, 264.0], [156.942001, 364.0], [158.933502, 99.0], [169.087006, 276.0], [169.197403, 66.0], [175.248306, 76.0], [179.944901, 72.0], [180.989395, 346.0], [184.950302, 172.0], [184.973801, 210.0], [187.0979, 122.0], [210.894608, 62.0], [213.076797, 353.0], [230.944794, 71.0], [230.986298, 543.0], [231.087097, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 160.1622 Da; putative annotation: N/A; putative formula: C13H20O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC62:scan:615", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353690", "EXTRACTSCAN": "32151", "SCANS": "32151", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zi0-5925000000-ea3914cfbfb69fe2113e"}, "peaks": [[59.012199, 316.0], [63.316502, 35.0], [64.839104, 37.0], [68.054298, 35.0], [69.858398, 39.0], [71.0121, 267.0], [71.048401, 42.0], [73.027901, 287.0], [74.431198, 36.0], [75.007004, 74.0], [75.361504, 33.0], [85.028, 355.0], [86.513901, 37.0], [88.142502, 35.0], [91.9058, 76.0], [99.007004, 68.0], [99.924202, 192.0], [101.059303, 47.0], [113.022697, 505.0], [113.059097, 100.0], [115.919197, 58.0], [116.927002, 478.0], [125.7714, 42.0], [134.893494, 56.0], [136.232498, 39.0], [139.074905, 57.0], [143.070007, 222.0], [156.055801, 43.0], [175.024094, 191.0], [177.127502, 999.0], [178.1306, 51.0], [191.1866, 42.0], [197.072693, 197.0], [205.1073, 514.0], [219.615295, 38.0], [236.113602, 50.0], [241.063904, 62.0], [263.002411, 95.0], [340.636902, 50.0], [352.998993, 173.0], [353.069885, 420.0], [353.15979, 732.0], [353.197815, 486.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 128.0315 Da; putative annotation: N/A; putative formula: C6H10O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_82LM_BESC-904-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run290:scan:2871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353691", "EXTRACTSCAN": "32152", "SCANS": "32152", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01s5-0920200000-6b3f71d102718cf1ded5"}, "peaks": [[59.0131, 47.0], [71.013298, 161.0], [75.910698, 46.0], [82.523399, 42.0], [85.029297, 52.0], [89.0243, 75.0], [91.828903, 36.0], [93.6903, 42.0], [113.024399, 61.0], [117.034798, 87.0], [125.024399, 76.0], [126.468597, 38.0], [133.029602, 143.0], [134.037399, 968.0], [135.045197, 103.0], [136.016602, 79.0], [137.023697, 77.0], [138.504593, 44.0], [139.765793, 40.0], [145.0298, 53.0], [147.045105, 138.0], [148.052704, 98.0], [149.060699, 165.0], [158.036697, 40.0], [160.016495, 281.0], [161.024094, 244.0], [173.061203, 52.0], [174.016693, 148.0], [174.031494, 72.0], [175.039902, 374.0], [176.047897, 588.0], [177.018707, 106.0], [177.054398, 56.0], [178.027603, 107.0], [191.071701, 379.0], [193.049896, 524.0], [205.414093, 47.0], [207.065994, 126.0], [220.0383, 134.0], [235.061493, 756.0], [265.072113, 152.0], [275.901215, 43.0], [295.081696, 154.0], [319.103699, 294.0], [324.126709, 47.0], [459.146088, 210.0], [495.083893, 71.0], [495.150604, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 228.0789 Da; putative annotation: N/A; putative formula: C14H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2153", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353692", "EXTRACTSCAN": "32153", "SCANS": "32153", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9651200000-1b5dc5bfe71671ecba1d"}, "peaks": [[57.0336, 212.0], [59.012901, 413.0], [71.012802, 249.0], [72.992104, 482.0], [73.028503, 651.0], [75.007698, 213.0], [83.012802, 143.0], [83.049202, 165.0], [85.028397, 240.0], [87.007797, 215.0], [87.044098, 216.0], [95.0494, 172.0], [97.028503, 254.0], [99.044098, 257.0], [101.023201, 179.0], [111.0439, 220.0], [113.023399, 184.0], [121.065399, 135.0], [123.044296, 255.0], [125.023499, 143.0], [127.0392, 150.0], [135.044296, 138.0], [137.060196, 150.0], [147.0811, 141.0], [163.075607, 143.0], [165.054703, 157.0], [171.080704, 138.0], [175.075394, 154.0], [177.055099, 135.0], [185.096802, 132.0], [189.0923, 149.0], [201.091202, 168.0], [203.106796, 165.0], [205.087006, 138.0], [215.108002, 241.0], [219.034393, 572.0], [229.124893, 132.0], [231.102997, 193.0], [243.1026, 165.0], [245.081802, 151.0], [245.118805, 134.0], [257.117615, 176.0], [275.129395, 145.0], [287.129395, 166.0], [301.144409, 200.0], [319.155914, 163.0], [363.145599, 199.0], [395.173615, 152.0], [407.133514, 153.0], [439.158112, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol - 30.0 eV (delta mass: 21.9845 Da; putative annotation: N/A; putative formula: C2H-2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "173.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:47_MB-3_M_SAMPLE_WT_D11_Neg:scan:2348", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353693", "EXTRACTSCAN": "32154", "SCANS": "32154", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vt-2900000000-dc56a4748afed2d08557"}, "peaks": [[71.012199, 80.0], [73.028, 118.0], [77.013199, 70.0], [83.012497, 88.0], [85.028099, 702.0], [87.0439, 59.0], [89.0131, 109.0], [90.0084, 104.0], [91.028702, 182.0], [92.0243, 114.0], [93.033203, 109.0], [97.028099, 297.0], [101.022903, 194.0], [101.059196, 42.0], [103.015999, 47.0], [103.028702, 64.0], [103.951599, 43.0], [104.024002, 56.0], [105.044601, 122.0], [106.039803, 248.0], [107.024399, 53.0], [107.035103, 53.0], [111.0075, 653.0], [111.043999, 71.0], [111.079803, 54.0], [113.023102, 66.0], [116.024002, 107.0], [118.039803, 107.0], [119.024002, 544.0], [119.0327, 65.0], [129.017807, 77.0], [129.054398, 93.0], [130.039795, 215.0], [130.085495, 58.0], [131.035004, 324.0], [131.043396, 58.0], [132.055206, 160.0], [133.027603, 68.0], [133.0504, 173.0], [143.035095, 115.0], [145.050903, 120.0], [146.034897, 999.0], [146.046005, 90.0], [146.071106, 157.0], [158.046005, 59.0], [172.957306, 43.0], [173.032196, 50.0], [173.0457, 706.0], [173.067993, 58.0], [173.081299, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 830.5414 Da; putative annotation: N/A; putative formula: C46H70N8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1009.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T27_Final:scan:13568", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353694", "EXTRACTSCAN": "32155", "SCANS": "32155", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9747100000-61f9b63efe968357e070"}, "peaks": [[51.148399, 61.0], [51.435299, 57.0], [54.6315, 55.0], [59.0131, 299.0], [59.2854, 56.0], [64.930901, 61.0], [65.970596, 71.0], [71.013298, 198.0], [71.632896, 67.0], [85.029099, 140.0], [85.596199, 73.0], [89.024101, 415.0], [91.913002, 139.0], [91.915497, 94.0], [101.0242, 358.0], [112.985703, 169.0], [113.024498, 116.0], [115.920898, 104.0], [138.2005, 66.0], [144.369293, 71.0], [157.161896, 77.0], [161.045395, 113.0], [164.872406, 73.0], [166.779099, 77.0], [171.102707, 199.0], [176.235199, 81.0], [209.1185, 85.0], [255.233398, 525.0], [256.235992, 124.0], [268.180115, 86.0], [309.207214, 97.0], [327.217896, 999.0], [328.221405, 214.0], [397.1362, 260.0], [401.59079, 74.0], [415.145203, 84.0], [454.142212, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol (delta mass: 55.0413 Da; putative annotation: N/A; putative formula: C3H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002513:Neg_Serum_ElAB12n2_30:scan:4820", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353695", "EXTRACTSCAN": "32156", "SCANS": "32156", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01vk-5900000000-3997b80dc77163bf3379"}, "peaks": [[59.012798, 406.0], [65.692497, 48.0], [66.183403, 49.0], [71.012604, 119.0], [73.028297, 487.0], [85.028198, 72.0], [87.007599, 300.0], [101.023399, 103.0], [115.039497, 66.0], [127.039299, 75.0], [131.0336, 56.0], [133.049606, 76.0], [140.280899, 45.0], [146.081207, 999.0], [147.084595, 50.0], [155.878906, 43.0], [161.0448, 862.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 61.9461 Da; putative annotation: N/A; putative formula: H-2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.002000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN03_NEGATIVE:scan:237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353696", "EXTRACTSCAN": "32157", "SCANS": "32157", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-9300000000-0ee273a742177cf606ef"}, "peaks": [[55.017601, 10.0], [59.012501, 435.0], [71.012398, 30.0], [72.9916, 12.0], [73.028099, 166.0], [79.955902, 232.0], [80.963699, 999.0], [83.012299, 28.0], [87.007301, 59.0], [96.958603, 958.0], [99.007301, 16.0], [101.015999, 13.0], [101.023003, 603.0], [138.969299, 45.0], [150.969498, 23.0], [152.985397, 13.0], [161.043503, 95.0], [180.980301, 335.0], [241.002106, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 270.09 Da; putative annotation: N/A; putative formula: C17H18O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "495.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:1451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353697", "EXTRACTSCAN": "32158", "SCANS": "32158", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00r2-9540400000-8486d6e76da622239975"}, "peaks": [[57.033199, 164.0], [59.012699, 342.0], [71.012802, 163.0], [72.991997, 401.0], [73.028503, 348.0], [73.763603, 116.0], [75.0075, 341.0], [78.957703, 213.0], [80.964302, 266.0], [83.0495, 124.0], [84.706902, 132.0], [85.028702, 149.0], [87.007698, 406.0], [97.028198, 147.0], [98.623199, 128.0], [113.023102, 222.0], [116.927902, 144.0], [118.523499, 140.0], [123.043602, 202.0], [125.060402, 149.0], [137.059799, 175.0], [142.875107, 134.0], [159.826004, 138.0], [160.841904, 154.0], [171.081406, 128.0], [177.090607, 133.0], [199.112595, 133.0], [199.977402, 133.0], [202.609894, 133.0], [213.090805, 137.0], [217.085403, 146.0], [219.741699, 209.0], [219.767395, 587.0], [245.083496, 166.0], [287.092285, 158.0], [303.1586, 182.0], [419.152191, 188.0], [428.516388, 144.0], [451.162811, 225.0], [495.150787, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 156.0045 Da; putative annotation: N/A; putative formula: C10H4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "659.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_QC_02:scan:3839", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353698", "EXTRACTSCAN": "32159", "SCANS": "32159", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0212019000-4dd3261f68596bc21df8"}, "peaks": [[111.010002, 117.0], [154.994003, 87.0], [161.045303, 282.0], [161.055893, 35.0], [179.055695, 363.0], [221.071106, 196.0], [231.053604, 63.0], [263.075287, 101.0], [263.085693, 45.0], [281.083588, 116.0], [319.104706, 124.0], [341.110901, 167.0], [383.120087, 517.0], [425.127991, 258.0], [555.152771, 344.0], [615.177185, 896.0], [641.287109, 35.0], [659.171997, 999.0], [659.212708, 107.0], [659.238281, 410.0], [659.282898, 446.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 664.6119 Da; putative annotation: N/A; putative formula: C41H80N2O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "825.657000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:7543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353699", "EXTRACTSCAN": "32160", "SCANS": "32160", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-f406516aff62911d5164"}, "peaks": [[78.957901, 67.0], [80.458199, 20.0], [83.012901, 40.0], [85.028503, 95.0], [87.007698, 60.0], [89.016899, 42.0], [89.023399, 999.0], [89.028198, 21.0], [90.026901, 64.0], [95.012604, 53.0], [101.023399, 901.0], [101.031097, 31.0], [102.026703, 63.0], [113.0233, 432.0], [113.0317, 29.0], [113.281197, 19.0], [114.026703, 48.0], [119.033798, 204.0], [120.037498, 27.0], [131.034302, 34.0], [143.0336, 75.0], [149.044998, 24.0], [161.044495, 46.0], [168.042404, 120.0], [182.799896, 20.0], [223.834702, 24.0], [230.709595, 21.0], [238.223206, 23.0], [263.238007, 21.0], [279.237213, 20.0], [305.032898, 69.0], [363.363312, 29.0], [364.3638, 20.0], [379.905212, 20.0], [380.38681, 28.0], [381.373505, 44.0], [382.375793, 32.0], [406.403992, 56.0], [407.407288, 46.0], [445.674011, 21.0], [645.612671, 24.0], [663.647705, 83.0], [825.679626, 62.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Mannitol - 40.0 eV (delta mass: 512.1318 Da; putative annotation: N/A; putative formula: C26H24O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "693.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:9709", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353700", "EXTRACTSCAN": "32161", "SCANS": "32161", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05ar-8951010000-74e309a5c05f03a63add"}, "peaks": [[54.590801, 120.0], [59.013199, 999.0], [66.032898, 132.0], [71.013199, 553.0], [75.640099, 138.0], [76.839203, 136.0], [77.207603, 151.0], [83.049797, 724.0], [89.024101, 632.0], [91.347298, 166.0], [91.913597, 307.0], [93.034401, 161.0], [101.544601, 170.0], [103.045097, 144.0], [109.029503, 275.0], [109.601097, 149.0], [111.165199, 151.0], [112.985497, 223.0], [121.029503, 533.0], [128.664398, 173.0], [135.246597, 145.0], [144.589706, 154.0], [147.045502, 289.0], [161.024704, 195.0], [169.013901, 395.0], [170.469193, 167.0], [175.039703, 177.0], [176.048203, 195.0], [181.050797, 645.0], [188.455795, 160.0], [189.055893, 224.0], [202.027298, 255.0], [203.035202, 516.0], [205.086395, 166.0], [208.037506, 234.0], [217.050293, 239.0], [235.061203, 317.0], [247.024704, 268.0], [261.040009, 332.0], [275.018585, 187.0], [278.980103, 208.0], [308.011414, 176.0], [352.490112, 175.0], [362.099792, 190.0], [432.938812, 196.0], [435.106812, 166.0], [511.121094, 188.0], [543.14978, 307.0], [557.708374, 173.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 246.1263 Da; putative annotation: N/A; putative formula: C15H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N8_neg_1:scan:1204", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353701", "EXTRACTSCAN": "32162", "SCANS": "32162", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-8911300000-5e3706fb6ba00a1bc501"}, "peaks": [[57.0336, 227.0], [59.012798, 589.0], [71.012901, 180.0], [72.991997, 345.0], [73.028503, 264.0], [78.918098, 273.0], [79.956398, 243.0], [80.915802, 222.0], [80.964302, 378.0], [83.049202, 245.0], [85.028503, 341.0], [87.007896, 593.0], [96.959297, 299.0], [97.028503, 203.0], [99.043999, 204.0], [107.0495, 165.0], [109.028702, 159.0], [109.064903, 208.0], [111.044197, 257.0], [113.023499, 273.0], [121.064697, 212.0], [123.044296, 270.0], [125.023598, 208.0], [125.059998, 203.0], [126.903999, 233.0], [127.039299, 196.0], [135.044098, 188.0], [137.059906, 394.0], [139.039001, 225.0], [139.075607, 151.0], [149.060196, 185.0], [151.0392, 198.0], [151.075607, 243.0], [163.075607, 206.0], [165.091705, 172.0], [177.091705, 176.0], [179.071198, 153.0], [189.091599, 158.0], [219.6577, 160.0], [229.123306, 163.0], [245.118301, 155.0], [255.139099, 156.0], [273.151093, 212.0], [299.128998, 166.0], [317.140015, 223.0], [361.165588, 192.0], [377.160095, 181.0], [379.138794, 210.0], [423.11261, 738.0], [423.177612, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 55.9972 Da; putative annotation: N/A; putative formula: CN2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "191.017000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_G2:scan:490", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353704", "EXTRACTSCAN": "32165", "SCANS": "32165", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0790000000-2a773fee5f8296d88d25"}, "peaks": [[85.152702, 122.0], [106.800697, 122.0], [109.0298, 170.0], [115.075203, 117.0], [124.7761, 126.0], [137.024796, 205.0], [150.506302, 110.0], [151.0401, 137.0], [160.650497, 116.0], [173.104507, 141.0], [192.211807, 132.0], [206.600998, 133.0], [245.081894, 354.0], [264.491211, 137.0], [289.072601, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 547.13 Da; putative annotation: N/A; putative formula: C29H25NO8S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "726.186000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF_100NEG:scan:577", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353707", "EXTRACTSCAN": "32168", "SCANS": "32168", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-3900000000-9a8a71f85afa6329e119"}, "peaks": [[68.928703, 34.0], [71.014099, 584.0], [73.029602, 132.0], [78.959198, 32.0], [79.957603, 74.0], [80.318398, 38.0], [81.220901, 31.0], [85.029701, 159.0], [89.024902, 617.0], [93.1567, 32.0], [95.014198, 72.0], [96.960403, 156.0], [98.897903, 37.0], [101.024902, 403.0], [113.025002, 345.0], [119.035698, 223.0], [124.008102, 743.0], [128.901306, 56.0], [131.035797, 45.0], [137.033096, 35.0], [141.868698, 65.0], [143.035507, 72.0], [143.865707, 131.0], [148.775299, 47.0], [148.785797, 47.0], [148.805603, 47.0], [148.816101, 37.0], [156.895996, 54.0], [162.839401, 59.0], [164.837204, 428.0], [166.834305, 999.0], [166.989807, 43.0], [166.997192, 624.0], [173.475906, 43.0], [178.835403, 345.0], [179.056595, 76.0], [185.431107, 36.0], [224.063004, 102.0], [224.808502, 55.0], [224.827301, 52.0], [224.956696, 44.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 236.1051 Da; putative annotation: N/A; putative formula: C8H13N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:1982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353708", "EXTRACTSCAN": "32169", "SCANS": "32169", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08mr-7951200000-b22f165ca25cab1a670a"}, "peaks": [[57.0336, 279.0], [59.012901, 327.0], [72.992203, 366.0], [73.028503, 592.0], [75.007698, 203.0], [85.028503, 280.0], [87.007797, 371.0], [87.044098, 227.0], [95.049202, 171.0], [97.028397, 197.0], [99.007896, 193.0], [99.044197, 218.0], [101.023499, 202.0], [111.008003, 166.0], [111.044197, 200.0], [113.059799, 209.0], [121.065102, 180.0], [123.044197, 227.0], [135.080902, 172.0], [137.059998, 180.0], [139.039093, 166.0], [147.080994, 204.0], [151.075897, 202.0], [163.076202, 166.0], [173.096893, 173.0], [175.075897, 218.0], [175.112, 169.0], [177.091904, 237.0], [189.091904, 308.0], [191.070908, 170.0], [191.107895, 201.0], [193.086304, 199.0], [203.107101, 199.0], [205.086899, 243.0], [217.086502, 182.0], [217.123001, 194.0], [219.102203, 222.0], [231.102203, 187.0], [231.139206, 170.0], [233.082001, 173.0], [233.117905, 221.0], [235.097595, 163.0], [249.1138, 190.0], [261.113403, 204.0], [275.129486, 170.0], [337.128906, 236.0], [369.156708, 241.0], [381.117615, 177.0], [413.140594, 999.0], [413.190704, 227.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 30.0 eV (delta mass: 79.0424 Da; putative annotation: N/A; putative formula: C5H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:2565", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353709", "EXTRACTSCAN": "32170", "SCANS": "32170", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvi-2940000000-c02b28e502e5bf9ee7cf"}, "peaks": [[56.9538, 27.0], [59.012901, 45.0], [71.012703, 53.0], [74.023399, 35.0], [74.211899, 27.0], [79.5131, 28.0], [81.839302, 29.0], [84.044701, 38.0], [85.028603, 45.0], [88.039398, 75.0], [89.0233, 98.0], [96.044403, 58.0], [99.924797, 110.0], [109.016197, 44.0], [111.257797, 31.0], [113.035599, 37.0], [114.055099, 50.0], [117.0783, 30.0], [124.039803, 101.0], [125.023399, 103.0], [128.023895, 64.0], [128.034302, 999.0], [132.903305, 34.0], [142.050797, 43.0], [152.034393, 66.0], [154.0504, 112.0], [154.086502, 130.0], [166.087006, 57.0], [168.029694, 280.0], [168.065704, 250.0], [182.046005, 74.0], [182.064102, 45.0], [184.098099, 38.0], [184.116699, 61.0], [186.040207, 39.0], [192.066605, 171.0], [200.055801, 81.0], [210.076797, 102.0], [212.055695, 221.0], [220.391693, 35.0], [223.025208, 36.0], [228.107498, 49.0], [236.056702, 61.0], [254.067093, 262.0], [271.227814, 41.0], [272.046295, 56.0], [272.077515, 198.0], [272.121796, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pro-Glu (delta mass: 310.1324 Da; putative annotation: N/A; putative formula: C10H24N4O3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092258:1:scan:1237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353710", "EXTRACTSCAN": "32171", "SCANS": "32171", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ta-1910000000-ae0f773cf08e711b180a"}, "peaks": [[64.278297, 86.0], [65.753998, 87.0], [79.499001, 85.0], [84.044403, 102.0], [100.498199, 79.0], [101.456596, 78.0], [102.054802, 98.0], [103.730499, 86.0], [111.018799, 179.0], [113.070999, 128.0], [114.055099, 649.0], [127.785797, 80.0], [128.0345, 999.0], [181.097107, 158.0], [199.108093, 582.0], [212.232895, 85.0], [217.061295, 195.0], [243.098694, 119.0], [300.1362, 124.0], [509.528107, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 677.6334 Da; putative annotation: N/A; putative formula: C44H79N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.690000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Brain2_CHCL3_Lip_old_ext_Neg_New_incl_list_CE20:scan:9994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353711", "EXTRACTSCAN": "32172", "SCANS": "32172", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1300000090-08b36126c42bd4e01812"}, "peaks": [[71.012703, 43.0], [89.023399, 141.0], [101.023499, 79.0], [113.023697, 42.0], [119.034302, 69.0], [131.034393, 12.0], [143.0345, 29.0], [161.045303, 49.0], [179.055893, 95.0], [367.357605, 11.0], [648.630798, 39.0], [810.684875, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 126.0238 Da; putative annotation: N/A; putative formula: C6H7OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "351.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:570", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353712", "EXTRACTSCAN": "32173", "SCANS": "32173", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rj-9802000000-30ddd8b9722e52a84bc5"}, "peaks": [[57.033501, 130.0], [59.012798, 367.0], [71.012901, 370.0], [72.992104, 155.0], [73.028397, 92.0], [75.007797, 560.0], [80.964104, 88.0], [85.028503, 925.0], [87.007698, 356.0], [89.0233, 99.0], [95.012901, 127.0], [96.959099, 75.0], [97.028397, 76.0], [99.007698, 324.0], [100.039299, 72.0], [101.023499, 106.0], [102.947899, 191.0], [103.002701, 85.0], [103.919197, 79.0], [111.007797, 78.0], [111.044098, 82.0], [112.039597, 133.0], [113.023499, 999.0], [115.002502, 84.0], [117.018303, 74.0], [118.942703, 79.0], [122.060097, 87.0], [124.039497, 108.0], [129.0186, 188.0], [138.055099, 89.0], [143.034103, 99.0], [146.937897, 351.0], [174.877899, 97.0], [175.075897, 86.0], [176.107498, 74.0], [177.076202, 244.0], [190.928207, 83.0], [202.071793, 70.0], [218.868393, 71.0], [219.1138, 78.0], [220.097595, 93.0], [306.098694, 74.0], [307.094788, 72.0], [349.102814, 75.0], [350.090088, 83.0], [350.099701, 80.0], [350.145996, 73.0], [351.073486, 102.0], [351.086212, 138.0], [351.121887, 221.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 256.1106 Da; putative annotation: N/A; putative formula: C9H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:1912", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353713", "EXTRACTSCAN": "32174", "SCANS": "32174", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-8930200000-4c7ecac9528258d95923"}, "peaks": [[57.0336, 153.0], [59.013, 349.0], [71.013, 227.0], [72.992401, 404.0], [73.028503, 406.0], [75.007797, 247.0], [83.049301, 131.0], [85.028503, 214.0], [87.007797, 341.0], [95.0494, 131.0], [97.028702, 268.0], [99.007896, 160.0], [99.044502, 182.0], [101.023399, 160.0], [107.049698, 148.0], [109.028397, 147.0], [111.008003, 129.0], [111.044197, 186.0], [113.023903, 110.0], [115.039001, 141.0], [116.927696, 117.0], [121.064796, 125.0], [123.044296, 185.0], [125.023598, 127.0], [125.059799, 155.0], [133.065201, 107.0], [135.044998, 135.0], [137.060394, 102.0], [139.039505, 186.0], [151.040298, 113.0], [151.076004, 112.0], [153.055298, 117.0], [157.050003, 120.0], [163.0755, 138.0], [165.055206, 139.0], [175.076202, 131.0], [177.055496, 107.0], [179.070206, 100.0], [187.076294, 110.0], [189.091293, 103.0], [201.091797, 116.0], [220.714996, 380.0], [229.126099, 106.0], [231.101807, 121.0], [243.102402, 116.0], [255.103806, 101.0], [257.115601, 98.0], [273.148987, 100.0], [299.12851, 113.0], [481.171295, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 79.8718 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "416.980000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A45M_Neg_MS2_rep1:scan:631", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353714", "EXTRACTSCAN": "32175", "SCANS": "32175", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2930000000-99339d64d185d1397601"}, "peaks": [[60.1824, 53.0], [70.337997, 58.0], [78.865799, 50.0], [79.275002, 70.0], [80.963898, 551.0], [90.029099, 56.0], [99.924698, 159.0], [100.932602, 244.0], [115.919403, 804.0], [116.927299, 999.0], [118.684402, 54.0], [121.202103, 59.0], [122.481697, 72.0], [122.9748, 221.0], [124.198097, 68.0], [141.018494, 92.0], [142.9366, 58.0], [142.943497, 126.0], [152.985703, 113.0], [156.959198, 204.0], [164.895004, 156.0], [168.959198, 76.0], [170.937805, 73.0], [190.964996, 191.0], [198.319595, 54.0], [212.314606, 62.0], [220.961807, 224.0], [220.977798, 265.0], [220.988297, 100.0], [220.997299, 81.0], [221.006699, 104.0], [225.007294, 115.0], [245.043198, 90.0], [251.903397, 67.0], [290.062012, 60.0], [290.928192, 167.0], [342.949402, 75.0], [368.960114, 203.0], [386.172791, 61.0], [416.981995, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Austdiol (delta mass: 88.0311 Da; putative annotation: N/A; putative formula: C7H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.092000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_27:scan:1852", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353715", "EXTRACTSCAN": "32176", "SCANS": "32176", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00mk-0910000000-d8cbfa2b6ad3a0623f96"}, "peaks": [[66.1866, 17.0], [78.957703, 67.0], [79.957802, 22.0], [85.028297, 23.0], [93.033401, 42.0], [112.984398, 43.0], [117.033203, 595.0], [119.048897, 339.0], [145.028397, 999.0], [161.023605, 71.0], [172.603699, 26.0], [174.9552, 25.0], [177.054794, 865.0], [185.023804, 94.0], [185.201996, 30.0], [186.940002, 262.0], [189.0186, 54.0], [198.030396, 25.0], [216.988495, 35.0], [217.050507, 81.0], [247.076401, 89.0], [254.927002, 109.0], [255.106003, 59.0], [284.953888, 23.0], [289.124115, 21.0], [291.065491, 50.0], [312.15979, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Methylimidazo[1,2-a]pyrimidin-5(1H)-one (delta mass: 158.0699 Da; putative annotation: N/A; putative formula: C7H6N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "306.121000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_blk_extraction_03:scan:3819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353716", "EXTRACTSCAN": "32177", "SCANS": "32177", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-4930000000-a41f5b3db0ef0dcc7bf3"}, "peaks": [[50.240898, 67.0], [53.877201, 63.0], [58.104198, 67.0], [65.0131, 285.0], [66.008499, 511.0], [67.415497, 65.0], [77.811501, 60.0], [79.992996, 72.0], [82.039703, 139.0], [90.008499, 133.0], [92.0242, 142.0], [106.039803, 999.0], [107.035202, 278.0], [107.042702, 125.0], [114.563599, 72.0], [120.055, 96.0], [120.963203, 82.0], [121.050499, 108.0], [130.039597, 100.0], [131.035004, 187.0], [132.055206, 89.0], [133.0504, 96.0], [144.925095, 76.0], [146.046097, 100.0], [157.051407, 112.0], [159.066299, 129.0], [165.723694, 76.0], [171.066803, 85.0], [172.061096, 119.0], [196.062698, 102.0], [199.074402, 123.0], [210.079407, 129.0], [211.076294, 90.0], [214.086197, 80.0], [216.991302, 75.0], [223.074402, 141.0], [237.093094, 131.0], [240.102203, 143.0], [264.101807, 119.0], [266.988708, 76.0], [279.112915, 288.0], [306.120789, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 62.9872 Da; putative annotation: N/A; putative formula: H2NOP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "404.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_61_11:scan:8889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353717", "EXTRACTSCAN": "32178", "SCANS": "32178", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5911000000-912cfc9bdfcae94c3a6e"}, "peaks": [[56.048401, 88.0], [56.6521, 85.0], [59.0126, 225.0], [61.987202, 113.0], [68.837097, 208.0], [71.012703, 95.0], [74.499397, 88.0], [76.468803, 87.0], [82.382896, 79.0], [86.337799, 86.0], [89.023399, 706.0], [89.581902, 79.0], [94.924103, 108.0], [100.039398, 401.0], [101.023399, 94.0], [101.844902, 86.0], [119.034103, 212.0], [128.034698, 999.0], [142.0504, 177.0], [150.415695, 96.0], [162.838699, 163.0], [179.055801, 784.0], [188.056503, 184.0], [206.978699, 93.0], [218.0383, 92.0], [221.066101, 164.0], [236.397598, 138.0], [261.702911, 92.0], [323.801788, 104.0], [330.232788, 86.0], [348.321411, 97.0], [350.728699, 83.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 34.0634 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.188000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T0.40.WWC4_neg:scan:2960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353718", "EXTRACTSCAN": "32179", "SCANS": "32179", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0409000000-3d85eed87fed9a658c6e"}, "peaks": [[81.033798, 80.0], [85.029099, 134.0], [101.023697, 272.0], [113.025002, 118.0], [119.035103, 207.0], [143.035294, 132.0], [149.044907, 100.0], [161.046295, 206.0], [163.039902, 84.0], [173.047104, 90.0], [175.033401, 82.0], [179.054306, 173.0], [181.050903, 165.0], [329.158691, 378.0], [331.1716, 314.0], [343.129913, 80.0], [375.166595, 829.0], [376.170105, 469.0], [377.180389, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 312.1731 Da; putative annotation: N/A; putative formula: C13H24N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "549.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ167_neg_1:scan:2521", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353719", "EXTRACTSCAN": "32180", "SCANS": "32180", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9610030000-ecdb5ec799ae31fce7ac"}, "peaks": [[57.033501, 364.0], [59.012699, 434.0], [71.012703, 200.0], [71.049004, 119.0], [72.991997, 326.0], [73.028397, 328.0], [79.9561, 145.0], [80.915703, 159.0], [83.049202, 138.0], [85.028198, 136.0], [87.007401, 284.0], [87.0439, 150.0], [91.859901, 108.0], [95.049301, 122.0], [96.9589, 329.0], [97.064796, 150.0], [99.043999, 162.0], [109.064903, 131.0], [111.043098, 147.0], [111.080704, 103.0], [113.023201, 163.0], [113.059898, 123.0], [113.744003, 131.0], [115.038902, 134.0], [116.9272, 261.0], [121.066002, 99.0], [121.689499, 117.0], [123.0802, 184.0], [125.023201, 151.0], [125.059998, 132.0], [127.0392, 123.0], [137.059799, 244.0], [139.039001, 132.0], [163.0755, 131.0], [189.089905, 147.0], [225.198807, 264.0], [259.138214, 120.0], [261.9776, 116.0], [329.176392, 145.0], [373.239105, 142.0], [417.226715, 157.0], [420.422607, 128.0], [461.263397, 113.0], [505.238312, 191.0], [531.224426, 148.0], [549.207214, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 226.0843 Da; putative annotation: N/A; putative formula: C11H14O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ94_neg_1:scan:682", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353720", "EXTRACTSCAN": "32181", "SCANS": "32181", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gbi-9432200000-6aeebcc8bcbb4620d0a8"}, "peaks": [[57.033699, 231.0], [59.012901, 627.0], [71.012901, 258.0], [72.992203, 594.0], [73.028603, 308.0], [75.007797, 190.0], [78.621399, 142.0], [79.956596, 186.0], [80.963997, 325.0], [85.028603, 346.0], [87.007797, 586.0], [89.036201, 157.0], [89.817299, 147.0], [96.959198, 468.0], [99.044403, 264.0], [101.023201, 203.0], [109.064499, 167.0], [113.0233, 191.0], [123.044197, 336.0], [135.081604, 195.0], [137.059296, 196.0], [153.054703, 195.0], [165.054092, 169.0], [165.091797, 209.0], [177.091095, 181.0], [181.086395, 154.0], [219.4608, 409.0], [219.486893, 772.0], [225.075195, 197.0], [225.959595, 184.0], [253.219101, 172.0], [297.133087, 195.0], [303.156586, 266.0], [303.901794, 189.0], [315.131989, 339.0], [341.125305, 303.0], [359.122406, 283.0], [403.074402, 381.0], [403.126312, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 282.1617 Da; putative annotation: N/A; putative formula: C19H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.197000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:3960", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353721", "EXTRACTSCAN": "32182", "SCANS": "32182", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cfs-8212900000-2fb3c90e826862988690"}, "peaks": [[52.1096, 88.0], [52.9338, 107.0], [54.983101, 93.0], [59.0126, 185.0], [69.248901, 849.0], [71.012604, 110.0], [72.991898, 175.0], [74.305, 95.0], [75.0075, 181.0], [83.048897, 147.0], [87.0075, 356.0], [87.042801, 93.0], [95.049103, 146.0], [96.778603, 324.0], [97.028, 148.0], [109.028198, 174.0], [119.773003, 91.0], [125.023003, 102.0], [135.080505, 91.0], [148.908096, 97.0], [151.111206, 299.0], [211.074005, 98.0], [215.011307, 115.0], [219.138794, 190.0], [284.143707, 124.0], [299.166107, 180.0], [312.555298, 116.0], [367.194214, 166.0], [369.206604, 142.0], [371.186005, 205.0], [383.187103, 353.0], [385.203705, 168.0], [413.195801, 932.0], [431.205811, 187.0], [447.201385, 319.0], [457.187195, 999.0], [466.620697, 98.0], [475.196411, 942.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 80.0625 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_B11:scan:727", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353722", "EXTRACTSCAN": "32183", "SCANS": "32183", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9440000000-3450a60813d31e55a696"}, "peaks": [[55.364498, 45.0], [56.8871, 59.0], [57.033699, 97.0], [59.0131, 999.0], [62.187199, 48.0], [62.783501, 51.0], [69.643799, 47.0], [71.013, 99.0], [71.049599, 80.0], [72.992599, 79.0], [73.0289, 93.0], [81.565598, 57.0], [83.013298, 124.0], [83.049599, 84.0], [85.028999, 154.0], [87.0448, 241.0], [91.917702, 128.0], [96.418297, 61.0], [97.065399, 102.0], [100.863297, 60.0], [115.040199, 197.0], [125.061501, 101.0], [137.061096, 79.0], [137.096893, 74.0], [141.092102, 74.0], [149.097397, 80.0], [159.103104, 88.0], [167.108398, 109.0], [171.1026, 254.0], [185.118607, 61.0], [186.066895, 75.0], [193.1241, 71.0], [211.098907, 74.0], [211.134003, 92.0], [229.143906, 136.0], [231.125198, 118.0], [237.113297, 158.0], [238.326904, 66.0], [253.109497, 66.0], [255.124496, 83.0], [273.134796, 326.0], [273.170685, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLGLUCOSAMINE (delta mass: 93.0174 Da; putative annotation: N/A; putative formula: H3N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-I49_M10_S2_W1:scan:868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353723", "EXTRACTSCAN": "32184", "SCANS": "32184", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w2c-8902000000-9060fba815d40bb690f0"}, "peaks": [[59.0135, 268.0], [61.988602, 440.0], [71.017197, 274.0], [73.0289, 60.0], [89.024902, 176.0], [91.055801, 999.0], [101.025597, 421.0], [110.025597, 146.0], [119.033997, 254.0], [130.083405, 53.0], [135.044907, 324.0], [153.032196, 921.0], [155.036102, 232.0], [157.108795, 58.0], [313.104797, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 42.0919 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "301.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:850", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353724", "EXTRACTSCAN": "32185", "SCANS": "32185", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01p9-9640000000-96328d980d0bdf554dda"}, "peaks": [[59.012798, 43.0], [71.012802, 17.0], [78.958, 353.0], [89.023399, 999.0], [89.028503, 18.0], [89.0298, 27.0], [93.097, 14.0], [96.959, 36.0], [96.968597, 96.0], [101.023102, 26.0], [105.018303, 31.0], [118.049599, 24.0], [118.929497, 24.0], [119.033997, 231.0], [120.9272, 30.0], [128.034195, 21.0], [131.081497, 42.0], [138.018494, 21.0], [139.022202, 16.0], [142.982498, 32.0], [145.060501, 20.0], [146.044907, 18.0], [148.966904, 16.0], [148.978806, 18.0], [156.998505, 153.0], [157.011795, 18.0], [164.943802, 23.0], [164.957199, 22.0], [165.040497, 22.0], [171.014694, 59.0], [172.992996, 29.0], [173.104294, 70.0], [181.071198, 65.0], [187.009506, 82.0], [189.087296, 21.0], [193.070801, 17.0], [210.968704, 169.0], [211.082199, 371.0], [211.105194, 20.0], [217.013199, 37.0], [228.979706, 18.0], [232.930603, 21.0], [233.015701, 22.0], [241.011993, 85.0], [254.865494, 30.0], [254.967499, 21.0], [259.022095, 41.0], [282.866211, 17.0], [282.987, 19.0], [301.0336, 125.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 676.187 Da; putative annotation: N/A; putative formula: C21H38N6O15P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "855.243000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS4572:S1:scan:3147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353725", "EXTRACTSCAN": "32186", "SCANS": "32186", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3520900030-d75992a3cfa2c7a6691b"}, "peaks": [[71.012299, 138.0], [73.981598, 13.0], [85.027901, 16.0], [87.007301, 13.0], [89.022903, 234.0], [89.918297, 18.0], [101.023003, 97.0], [113.023003, 82.0], [119.033501, 103.0], [131.0336, 13.0], [143.033707, 31.0], [149.044205, 10.0], [161.044296, 35.0], [178.008301, 16.0], [179.055206, 178.0], [191.016296, 14.0], [192.023895, 46.0], [192.995804, 15.0], [193.031693, 41.0], [208.019608, 42.0], [210.0345, 20.0], [223.042892, 212.0], [225.058502, 48.0], [241.053604, 34.0], [402.845215, 13.0], [403.106995, 999.0], [404.110199, 72.0], [405.122803, 17.0], [437.09491, 17.0], [809.237488, 386.0], [810.237915, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactulose - 30.0 eV (delta mass: 164.0624 Da; putative annotation: N/A; putative formula: C13H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T30_Final:scan:8040", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353726", "EXTRACTSCAN": "32187", "SCANS": "32187", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1912000000-57d585e96925e923f332"}, "peaks": [[59.0131, 60.0], [59.702301, 30.0], [60.7388, 34.0], [70.630501, 31.0], [71.013199, 31.0], [73.122398, 33.0], [82.893204, 29.0], [89.0243, 41.0], [91.031197, 34.0], [91.7183, 30.0], [91.913101, 45.0], [101.024399, 69.0], [105.3797, 31.0], [121.577301, 30.0], [123.008102, 38.0], [125.024399, 123.0], [127.011703, 29.0], [135.045105, 138.0], [145.8479, 33.0], [161.024307, 999.0], [161.031006, 46.0], [161.060699, 836.0], [161.066895, 65.0], [162.027695, 79.0], [162.063995, 71.0], [165.055801, 70.0], [169.014206, 249.0], [174.696106, 33.0], [187.039795, 216.0], [191.056503, 64.0], [203.071106, 251.0], [217.419098, 32.0], [270.989594, 41.0], [275.019104, 37.0], [298.220215, 32.0], [300.027008, 72.0], [301.034912, 38.0], [310.143707, 38.0], [322.980499, 50.0], [323.092987, 123.0], [325.107788, 252.0], [327.123505, 43.0], [352.481812, 33.0], [355.118805, 39.0], [392.036987, 48.0], [420.552704, 33.0], [433.98999, 33.0], [434.021606, 35.0], [435.104492, 38.0], [457.183289, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 292.2027 Da; putative annotation: N/A; putative formula: C12H29N4O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.254000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS0_OLD_NEG:scan:4991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353727", "EXTRACTSCAN": "32188", "SCANS": "32188", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-2639600000-d82bad234d0956066c77"}, "peaks": [[57.0331, 61.0], [59.012402, 57.0], [71.012299, 80.0], [71.377098, 38.0], [78.957802, 50.0], [83.049103, 39.0], [89.023804, 43.0], [97.064903, 96.0], [99.924202, 54.0], [106.327698, 47.0], [114.741898, 39.0], [114.957901, 43.0], [120.8974, 39.0], [123.080101, 85.0], [125.095497, 381.0], [127.110497, 47.0], [128.469696, 41.0], [139.111496, 46.0], [141.090607, 75.0], [181.122299, 60.0], [183.101501, 48.0], [187.096207, 190.0], [202.502808, 43.0], [225.112396, 226.0], [243.123993, 105.0], [247.204498, 56.0], [261.133209, 117.0], [265.218292, 78.0], [291.194611, 79.0], [309.207214, 103.0], [327.217194, 151.0], [345.227692, 171.0], [349.199707, 162.0], [367.209412, 999.0], [419.264801, 566.0], [469.23999, 217.0], [487.247101, 239.0], [487.308289, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 107.9354 Da; putative annotation: N/A; putative formula: CH2P2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.898000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002517:Neg_Valencia_Ac10L_2_TP6i:scan:4623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353728", "EXTRACTSCAN": "32189", "SCANS": "32189", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006w-2930000000-7a328b0b5a3a6296b7d2"}, "peaks": [[70.029701, 234.0], [79.9571, 34.0], [80.965103, 222.0], [92.4702, 11.0], [102.001602, 40.0], [111.694298, 13.0], [112.918999, 28.0], [112.937103, 107.0], [114.019096, 39.0], [120.012199, 269.0], [143.901398, 17.0], [144.909103, 310.0], [148.007095, 999.0], [148.017303, 18.0], [164.001907, 15.0], [176.880905, 40.0], [183.955994, 17.0], [191.997604, 70.0], [211.951401, 157.0], [218.300201, 37.0], [227.963699, 113.0], [235.195908, 13.0], [243.863098, 37.0], [263.913086, 206.0], [291.908203, 209.0], [335.898102, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYRAMINE (delta mass: 28.9788 Da; putative annotation: N/A; putative formula: NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_H9:scan:544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353729", "EXTRACTSCAN": "32190", "SCANS": "32190", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-0900000000-f6c2216562985ec76f1b"}, "peaks": [[50.231201, 42.0], [56.2826, 41.0], [64.159897, 48.0], [81.351799, 58.0], [128.220093, 58.0], [148.068207, 54.0], [150.032196, 999.0], [150.043106, 78.0], [165.055695, 830.0], [165.068207, 58.0], [180.042603, 312.0], [194.906097, 60.0], [195.067398, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 106.0785 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089190:PPL_RH2O_NEG_3:scan:1179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353730", "EXTRACTSCAN": "32191", "SCANS": "32191", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-3690000000-00270dd3763ab0e5c971"}, "peaks": [[54.520199, 191.0], [57.0336, 296.0], [59.012798, 397.0], [79.956703, 203.0], [85.028999, 210.0], [123.0811, 198.0], [123.609299, 199.0], [135.081406, 226.0], [151.075394, 226.0], [163.154907, 194.0], [165.090302, 264.0], [170.931305, 186.0], [175.112198, 356.0], [193.123093, 489.0], [201.0923, 202.0], [219.102402, 423.0], [219.138901, 252.0], [237.114304, 285.0], [281.066101, 279.0], [281.104889, 999.0], [281.139496, 903.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl-beta-galactopyranoside (delta mass: 188.0246 Da; putative annotation: N/A; putative formula: C8H13O-1PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.096000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep2:scan:539", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353731", "EXTRACTSCAN": "32192", "SCANS": "32192", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0nni-6913000000-5695c4ebca10c8ab3783"}, "peaks": [[57.0336, 176.0], [59.012798, 799.0], [71.012703, 396.0], [72.992104, 432.0], [73.028503, 203.0], [75.007797, 209.0], [78.958099, 149.0], [80.964203, 229.0], [83.012802, 180.0], [85.028397, 478.0], [87.007797, 574.0], [89.023399, 182.0], [96.959198, 400.0], [97.028603, 280.0], [99.007797, 347.0], [100.039398, 999.0], [101.023399, 436.0], [109.028503, 181.0], [111.008003, 233.0], [112.039497, 917.0], [113.023499, 530.0], [119.034203, 170.0], [123.044296, 240.0], [124.039398, 206.0], [126.055099, 158.0], [127.039299, 198.0], [128.034607, 270.0], [129.018204, 224.0], [136.039505, 154.0], [138.055298, 233.0], [142.050095, 202.0], [143.034302, 168.0], [154.050293, 222.0], [161.096497, 146.0], [163.075897, 162.0], [166.050903, 203.0], [189.091507, 214.0], [193.071396, 155.0], [202.071396, 245.0], [205.087006, 184.0], [210.748199, 242.0], [232.097794, 176.0], [338.088501, 161.0], [379.111206, 202.0], [380.069214, 168.0], [380.101105, 484.0], [380.157715, 154.0], [381.050812, 155.0], [381.085693, 745.0], [381.122589, 293.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 315.1297 Da; putative annotation: N/A; putative formula: C18H21NO2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "508.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083527:Urine_StrokeDrugs_49_T10_NEG:scan:1515", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353732", "EXTRACTSCAN": "32193", "SCANS": "32193", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4490000000-a3336cab74910fb56ed7"}, "peaks": [[71.012299, 144.0], [71.012802, 263.0], [71.013397, 367.0], [71.014, 310.0], [71.014503, 184.0], [72.991997, 189.0], [72.992599, 288.0], [72.993202, 277.0], [72.993797, 174.0], [85.027702, 192.0], [85.028397, 382.0], [85.029099, 577.0], [85.0299, 546.0], [85.030602, 343.0], [85.031403, 154.0], [113.021599, 311.0], [113.022697, 644.0], [113.023903, 999.0], [113.025002, 995.0], [113.0261, 640.0], [113.027298, 307.0], [175.024002, 140.0], [193.035995, 141.0], [196.112, 200.0], [196.114594, 203.0], [196.117203, 132.0], [211.098404, 177.0], [211.101303, 167.0], [212.138504, 369.0], [212.141403, 666.0], [212.144302, 923.0], [212.147293, 779.0], [212.150208, 467.0], [212.153107, 179.0], [214.122101, 169.0], [214.125107, 197.0], [214.128098, 139.0], [240.132294, 386.0], [240.135803, 678.0], [240.139297, 904.0], [240.142899, 724.0], [240.146393, 427.0], [240.149902, 152.0], [254.114807, 150.0], [254.118607, 215.0], [254.122406, 185.0], [284.123413, 154.0], [284.127899, 233.0], [284.132507, 216.0], [284.136993, 132.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid (delta mass: 126.1042 Da; putative annotation: N/A; putative formula: C8H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.155000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060140:scan:1581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353733", "EXTRACTSCAN": "32194", "SCANS": "32194", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1921000000-29f940397dc09158b531"}, "peaks": [[80.563103, 46.0], [85.029602, 92.0], [85.966202, 43.0], [91.477997, 46.0], [95.013603, 125.0], [97.117104, 40.0], [98.744698, 42.0], [99.008698, 80.0], [100.958298, 45.0], [103.003799, 46.0], [112.016296, 97.0], [112.672997, 42.0], [113.0242, 999.0], [125.405296, 44.0], [129.019104, 367.0], [131.4021, 45.0], [131.4189, 53.0], [131.441101, 55.0], [131.455795, 75.0], [131.462997, 68.0], [131.476501, 221.0], [131.483307, 45.0], [131.489105, 153.0], [131.500702, 140.0], [131.514008, 81.0], [131.521805, 51.0], [131.525497, 44.0], [131.543106, 53.0], [141.055603, 76.0], [143.107803, 128.0], [150.982605, 41.0], [157.013901, 680.0], [159.640106, 43.0], [161.562302, 66.0], [164.739502, 43.0], [169.122406, 64.0], [175.024597, 290.0], [177.587402, 45.0], [178.921799, 48.0], [183.030106, 72.0], [197.117706, 143.0], [242.081696, 57.0], [245.138504, 383.0], [258.504608, 41.0], [260.788208, 45.0], [261.133698, 436.0], [264.664612, 50.0], [285.133301, 353.0], [285.799713, 45.0], [303.144196, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLASPARAGINE (delta mass: 15.9732 Da; putative annotation: N/A; putative formula: O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085355:CD_11_A_FrNEG:scan:4081", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353734", "EXTRACTSCAN": "32195", "SCANS": "32195", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400000000-0d50c49d0daa296cf8e2"}, "peaks": [[70.028999, 30.0], [70.029297, 56.0], [70.029602, 80.0], [70.0299, 71.0], [70.030098, 43.0], [72.008797, 26.0], [72.009102, 25.0], [74.023003, 22.0], [74.0233, 35.0], [74.023598, 116.0], [74.023903, 380.0], [74.0242, 703.0], [74.024498, 999.0], [74.024803, 872.0], [74.025101, 532.0], [74.025398, 219.0], [74.025703, 59.0], [96.032303, 23.0], [96.032799, 35.0], [96.033203, 34.0], [96.033699, 22.0], [99.055496, 40.0], [99.056, 69.0], [99.056396, 89.0], [99.0569, 70.0], [99.057404, 41.0], [103.050102, 74.0], [103.050598, 154.0], [103.051102, 240.0], [103.051598, 240.0], [103.052101, 155.0], [103.052597, 75.0], [111.055199, 26.0], [111.055801, 46.0], [111.056297, 61.0], [111.0569, 49.0], [111.057404, 28.0], [143.044601, 52.0], [143.045395, 93.0], [143.046204, 126.0], [143.047104, 104.0], [143.047897, 62.0], [143.048706, 23.0], [155.043701, 24.0], [155.044601, 74.0], [155.045502, 126.0], [155.046402, 162.0], [155.047302, 124.0], [155.048203, 72.0], [155.049103, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 104.042 Da; putative annotation: N/A; putative formula: C3H8N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_10:scan:1055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353735", "EXTRACTSCAN": "32196", "SCANS": "32196", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1988000000-07bdfcb88fe5edee160f"}, "peaks": [[50.0569, 44.0], [55.519001, 47.0], [59.637501, 55.0], [66.4086, 49.0], [75.501999, 52.0], [78.885101, 55.0], [87.5317, 53.0], [88.168999, 50.0], [111.988602, 52.0], [114.121201, 48.0], [123.043297, 64.0], [148.051895, 315.0], [162.031006, 104.0], [162.067596, 92.0], [176.047104, 120.0], [180.041397, 65.0], [191.033905, 277.0], [191.070694, 999.0], [192.042404, 210.0], [206.058197, 352.0], [218.998001, 172.0], [220.037796, 183.0], [224.032104, 148.0], [233.044998, 95.0], [235.061707, 193.0], [238.047897, 234.0], [262.062714, 76.0], [262.510315, 56.0], [267.065887, 142.0], [279.065796, 175.0], [282.087585, 114.0], [283.098206, 76.0], [294.055603, 85.0], [294.089111, 135.0], [309.077209, 239.0], [323.056793, 214.0], [327.087097, 105.0], [327.122803, 125.0], [338.078613, 256.0], [341.105499, 294.0], [343.450195, 56.0], [353.102905, 441.0], [371.114594, 383.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 164.0471 Da; putative annotation: N/A; putative formula: C9H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:1106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353736", "EXTRACTSCAN": "32197", "SCANS": "32197", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9813000000-21a4c147bcbf19b599ea"}, "peaks": [[59.012798, 509.0], [69.033501, 198.0], [71.012802, 378.0], [72.992203, 942.0], [73.028397, 427.0], [75.007896, 502.0], [79.956398, 336.0], [80.964203, 409.0], [83.0494, 295.0], [85.028603, 370.0], [87.008003, 782.0], [87.028297, 183.0], [87.044197, 330.0], [89.023399, 219.0], [95.049202, 340.0], [97.028603, 327.0], [99.007599, 206.0], [99.043999, 183.0], [101.0233, 310.0], [102.484398, 176.0], [109.028198, 329.0], [109.065002, 199.0], [111.0438, 382.0], [113.023697, 396.0], [113.059601, 188.0], [115.038597, 262.0], [117.0187, 243.0], [123.044197, 245.0], [123.080704, 299.0], [124.039803, 206.0], [125.023697, 256.0], [125.059998, 302.0], [127.0392, 431.0], [129.018906, 222.0], [135.080505, 204.0], [137.060501, 265.0], [139.039093, 248.0], [149.059601, 334.0], [177.091995, 197.0], [181.051895, 171.0], [185.046204, 211.0], [195.101501, 223.0], [220.142197, 727.0], [220.1689, 326.0], [229.125793, 184.0], [303.159607, 236.0], [345.109802, 269.0], [353.129395, 302.0], [389.089111, 830.0], [389.149506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 156.0578 Da; putative annotation: N/A; putative formula: C11H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353737", "EXTRACTSCAN": "32198", "SCANS": "32198", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008i-9545000000-a6dad981baefc2efbeec"}, "peaks": [[57.0336, 173.0], [59.012901, 194.0], [68.165001, 72.0], [69.033798, 86.0], [71.012901, 157.0], [72.992104, 310.0], [73.028603, 240.0], [75.007896, 271.0], [83.048897, 81.0], [85.028603, 188.0], [86.999001, 78.0], [87.007698, 208.0], [87.044197, 150.0], [95.049202, 93.0], [97.028801, 118.0], [99.007698, 135.0], [99.044197, 109.0], [100.739502, 80.0], [109.064903, 81.0], [110.023903, 94.0], [113.023201, 125.0], [121.065399, 147.0], [123.0438, 131.0], [135.080902, 69.0], [137.023804, 81.0], [138.055298, 90.0], [153.055298, 114.0], [160.8423, 96.0], [164.835999, 103.0], [173.060806, 101.0], [173.097794, 67.0], [173.821396, 68.0], [175.075806, 69.0], [179.071106, 90.0], [209.057693, 80.0], [215.110596, 79.0], [217.0867, 78.0], [219.745804, 163.0], [219.7724, 438.0], [243.102905, 81.0], [257.924011, 71.0], [263.1138, 199.0], [275.131287, 70.0], [293.138306, 68.0], [303.155487, 97.0], [319.123291, 136.0], [325.622314, 72.0], [337.133911, 212.0], [363.113403, 124.0], [381.118103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 156.0881 Da; putative annotation: N/A; putative formula: C3H8N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.139000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_59_EMR_04_43_KA_Hilic_neg-EMR_04_43_KA:scan:676", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353738", "EXTRACTSCAN": "32199", "SCANS": "32199", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1390000000-f267006c5c0f9a477a93"}, "peaks": [[61.990898, 514.0], [98.9403, 195.0], [101.025597, 98.0], [115.039803, 140.0], [115.074501, 140.0], [144.953293, 79.0], [154.994507, 163.0], [155.117798, 81.0], [165.091202, 168.0], [170.082199, 341.0], [183.1138, 353.0], [208.064499, 471.0], [227.090195, 197.0], [245.120804, 409.0], [259.128693, 525.0], [271.096313, 430.0], [288.997498, 444.0], [289.093689, 999.0], [289.120514, 333.0], [289.135315, 611.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 796.4412 Da; putative annotation: N/A; putative formula: C46H60N4O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "977.513000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P1_D9_498:scan:1546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353739", "EXTRACTSCAN": "32200", "SCANS": "32200", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fri-6810900000-c43d780f078ba95e01cb"}, "peaks": [[58.286499, 77.0], [59.0131, 176.0], [63.883099, 97.0], [64.954498, 84.0], [71.013298, 176.0], [73.028801, 131.0], [82.343002, 87.0], [88.519501, 84.0], [91.887802, 112.0], [91.892799, 158.0], [95.624802, 85.0], [101.0243, 800.0], [133.276794, 94.0], [140.016693, 94.0], [143.034805, 147.0], [161.045898, 349.0], [163.061203, 113.0], [233.430801, 103.0], [247.081299, 232.0], [469.154785, 737.0], [487.342712, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 104.0631 Da; putative annotation: N/A; putative formula: C8H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "297.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S26_neg_1:scan:749", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353740", "EXTRACTSCAN": "32201", "SCANS": "32201", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000b-3940000000-452763b01360d30a87cc"}, "peaks": [[57.033699, 174.0], [59.012901, 289.0], [72.992203, 104.0], [73.028603, 154.0], [83.049301, 128.0], [85.028702, 363.0], [87.007896, 215.0], [87.044403, 130.0], [95.049301, 145.0], [97.028801, 128.0], [99.044296, 155.0], [109.0289, 135.0], [109.065102, 169.0], [111.044296, 239.0], [113.023598, 172.0], [121.065002, 159.0], [123.044403, 243.0], [123.080902, 140.0], [125.060303, 334.0], [133.065399, 111.0], [135.044495, 135.0], [137.060394, 303.0], [137.096695, 116.0], [139.039505, 156.0], [139.075699, 104.0], [149.060104, 215.0], [149.096497, 123.0], [151.075699, 201.0], [153.054703, 299.0], [163.075699, 165.0], [165.055405, 174.0], [165.091797, 132.0], [167.070999, 106.0], [173.097, 261.0], [175.075699, 132.0], [177.092102, 147.0], [179.070999, 174.0], [181.086899, 144.0], [189.092804, 149.0], [191.071198, 138.0], [191.107697, 320.0], [193.086807, 162.0], [205.087601, 115.0], [217.087402, 154.0], [217.123093, 210.0], [235.098297, 264.0], [279.089111, 154.0], [297.061401, 194.0], [297.098907, 999.0], [297.135406, 506.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Muricarpone B (delta mass: 149.1418 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "478.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:3094", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353741", "EXTRACTSCAN": "32202", "SCANS": "32202", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6619000000-6f4a9a28d7d72a9efc2a"}, "peaks": [[57.034, 161.0], [58.028999, 64.0], [64.595299, 63.0], [65.171501, 61.0], [71.049797, 322.0], [76.112999, 54.0], [79.589699, 59.0], [91.707397, 61.0], [92.042503, 302.0], [95.050201, 129.0], [96.960098, 145.0], [107.044701, 88.0], [108.040199, 71.0], [109.057297, 181.0], [110.0597, 58.0], [121.0504, 338.0], [135.065994, 91.0], [147.067093, 95.0], [148.063004, 123.0], [156.552399, 67.0], [161.084595, 106.0], [166.123901, 52.0], [166.140305, 57.0], [177.117493, 85.0], [190.078598, 87.0], [200.261002, 59.0], [203.099197, 216.0], [309.219604, 62.0], [325.254395, 70.0], [351.233185, 237.0], [356.222992, 999.0], [369.243103, 314.0], [378.244385, 145.0], [396.254486, 211.0], [434.892792, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltitol (delta mass: 160.0523 Da; putative annotation: N/A; putative formula: C10H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "503.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_77LM_BESC-866-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run261:scan:1822", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353742", "EXTRACTSCAN": "32203", "SCANS": "32203", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00to-2960100000-8529e8ccc7df9e748d5f"}, "peaks": [[69.0345, 21.0], [71.013802, 211.0], [73.029404, 30.0], [81.0345, 30.0], [83.013802, 27.0], [85.029404, 37.0], [89.024399, 280.0], [93.0345, 32.0], [97.029503, 60.0], [99.008797, 52.0], [101.024399, 72.0], [113.024498, 45.0], [115.0401, 44.0], [119.050301, 60.0], [123.045197, 149.0], [125.024498, 301.0], [131.035004, 47.0], [133.029602, 101.0], [135.045197, 335.0], [147.917694, 20.0], [147.927597, 19.0], [148.052994, 311.0], [149.045593, 104.0], [161.024506, 447.0], [163.076599, 112.0], [167.035004, 844.0], [177.055801, 57.0], [179.035095, 318.0], [189.017105, 27.0], [191.056198, 48.0], [202.078796, 295.0], [202.095901, 74.0], [202.100693, 42.0], [221.045593, 64.0], [233.066803, 179.0], [251.056305, 48.0], [273.076996, 640.0], [281.066803, 61.0], [293.087891, 999.0], [295.05899, 76.0], [295.154388, 18.0], [323.077301, 44.0], [341.087891, 143.0], [435.1297, 209.0], [440.163513, 25.0], [457.111908, 48.0], [457.171509, 124.0], [459.130005, 122.0], [503.119598, 112.0], [503.25119, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 684.5112 Da; putative annotation: N/A; putative formula: C38H72N2O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "866.594000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_84:scan:8141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353743", "EXTRACTSCAN": "32204", "SCANS": "32204", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0000000090-c267e36d94c3ba46efc2"}, "peaks": [[164.065399, 122.0], [166.997101, 122.0], [751.084595, 122.0], [806.560791, 804.0], [806.565308, 731.0], [806.57428, 621.0], [806.578796, 780.0], [806.583313, 755.0], [807.526794, 597.0], [807.558411, 999.0], [818.577698, 682.0], [866.551514, 292.0], [866.603027, 524.0], [866.617004, 914.0], [866.626404, 292.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 433.0903 Da; putative annotation: N/A; putative formula: C13H25NO11P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "742.068000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002925:Neg_sample_14:scan:7600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353744", "EXTRACTSCAN": "32205", "SCANS": "32205", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ac0-4591410000-b6997d0184dae7be8ed6"}, "peaks": [[51.9366, 85.0], [61.405201, 94.0], [67.496101, 90.0], [78.957901, 560.0], [80.595596, 88.0], [95.734596, 94.0], [96.968498, 299.0], [101.332603, 83.0], [105.126701, 91.0], [120.114098, 91.0], [158.924301, 619.0], [165.047104, 88.0], [174.979095, 158.0], [176.936005, 149.0], [177.688797, 88.0], [178.483704, 78.0], [230.660294, 88.0], [232.952896, 999.0], [243.098206, 95.0], [243.211304, 81.0], [254.180801, 84.0], [254.945007, 132.0], [272.957214, 553.0], [273.9599, 204.0], [290.967804, 126.0], [300.032806, 164.0], [308.742004, 97.0], [361.996002, 116.0], [408.010193, 470.0], [409.014313, 557.0], [424.651886, 88.0], [426.020996, 116.0], [533.570129, 107.0], [535.151428, 88.0], [541.063782, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 666.0388 Da; putative annotation: N/A; putative formula: C21H20N10O8P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.084000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:6858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353745", "EXTRACTSCAN": "32206", "SCANS": "32206", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7922002000-7524f7b649b5aa0aaece"}, "peaks": [[78.958099, 15.0], [81.174698, 12.0], [83.013, 32.0], [85.028503, 67.0], [87.007896, 38.0], [88.039497, 33.0], [89.006897, 12.0], [89.023598, 999.0], [89.028603, 14.0], [95.012901, 50.0], [101.023598, 737.0], [109.905296, 13.0], [113.023697, 357.0], [119.034203, 188.0], [131.034103, 51.0], [143.033997, 63.0], [149.045303, 19.0], [161.044998, 27.0], [168.042007, 34.0], [173.738495, 11.0], [179.055893, 22.0], [239.237503, 74.0], [278.248688, 13.0], [280.264587, 259.0], [281.2677, 17.0], [290.249298, 16.0], [305.028412, 23.0], [308.259399, 51.0], [325.395111, 16.0], [337.347687, 164.0], [340.240814, 13.0], [341.996094, 14.0], [344.054199, 15.0], [365.342285, 44.0], [367.357788, 22.0], [383.353394, 71.0], [408.385803, 123.0], [409.384705, 25.0], [547.68988, 14.0], [626.821777, 12.0], [646.615479, 304.0], [647.615723, 62.0], [664.623474, 85.0], [665.623779, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of dl-3-Indolelactic acid - 30.0 eV (delta mass: 98.9962 Da; putative annotation: N/A; putative formula: C3HNO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:55:scan:2829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353746", "EXTRACTSCAN": "32207", "SCANS": "32207", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0391000000-feccf57efdda81affb57"}, "peaks": [[98.025803, 64.0], [110.026001, 32.0], [120.046402, 14.0], [122.025803, 22.0], [124.041199, 75.0], [138.020096, 14.0], [144.045502, 24.0], [146.061203, 14.0], [148.040604, 24.0], [150.019302, 32.0], [152.034897, 29.0], [158.060394, 32.0], [160.039795, 13.0], [160.076004, 12.0], [162.055206, 14.0], [164.0345, 10.0], [174.054504, 37.0], [186.054504, 84.0], [187.050201, 37.0], [188.033401, 14.0], [188.070404, 37.0], [190.050095, 11.0], [202.049805, 32.0], [203.082001, 25.0], [204.065994, 39.0], [214.050797, 79.0], [216.065598, 13.0], [229.062103, 117.0], [230.046097, 24.0], [231.077301, 25.0], [232.060593, 43.0], [247.072693, 28.0], [257.057312, 999.0], [259.071899, 19.0], [267.161499, 13.0], [275.068115, 205.0], [303.062714, 147.0], [303.182098, 45.0], [303.2146, 10.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"D-GLUCONO-1,5-LACTONE\"\" (delta mass: 2.0155 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "179.056000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF26_NEG:scan:5832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353747", "EXTRACTSCAN": "32208", "SCANS": "32208", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kor-9300000000-f8f73fa1a803628ecbd9"}, "peaks": [[54.000198, 196.0], [56.495998, 193.0], [59.0028, 190.0], [71.013199, 999.0], [73.205704, 188.0], [78.958199, 588.0], [89.023598, 252.0], [96.968597, 382.0], [101.023697, 343.0], [103.488602, 210.0], [115.019798, 181.0], [153.390198, 182.0], [159.034302, 197.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 110.0637 Da; putative annotation: N/A; putative formula: C7H11O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353748", "EXTRACTSCAN": "32209", "SCANS": "32209", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9346000000-d1b66aee396006b9b60a"}, "peaks": [[52.460499, 72.0], [57.033901, 84.0], [59.012901, 257.0], [69.033699, 80.0], [71.012802, 183.0], [71.238998, 76.0], [72.992203, 266.0], [73.028503, 334.0], [75.007797, 243.0], [75.471703, 72.0], [78.0485, 73.0], [81.0336, 74.0], [83.0494, 125.0], [85.028397, 151.0], [87.007896, 247.0], [87.0439, 111.0], [89.023499, 157.0], [97.028397, 168.0], [99.008003, 91.0], [99.044296, 196.0], [101.023697, 155.0], [103.002701, 88.0], [110.023804, 102.0], [111.0439, 81.0], [121.064796, 107.0], [124.039803, 84.0], [125.060997, 84.0], [127.076401, 78.0], [133.064697, 78.0], [134.059998, 78.0], [135.044693, 100.0], [145.086502, 109.0], [150.055206, 85.0], [160.077393, 79.0], [203.107895, 102.0], [217.100006, 81.0], [220.179596, 287.0], [220.205399, 151.0], [259.111298, 126.0], [265.84021, 94.0], [291.096588, 290.0], [291.135315, 265.0], [299.113708, 181.0], [303.140991, 94.0], [317.118011, 224.0], [317.15921, 116.0], [330.31189, 85.0], [335.083313, 358.0], [335.127411, 999.0], [335.171387, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 260.1052 Da; putative annotation: N/A; putative formula: C8H16N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2439", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353749", "EXTRACTSCAN": "32210", "SCANS": "32210", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ht9-8950100000-f96ad2006d3747b9f001"}, "peaks": [[57.033401, 217.0], [59.012901, 343.0], [71.012703, 194.0], [72.992203, 443.0], [73.028503, 585.0], [75.007698, 414.0], [81.033501, 136.0], [83.049301, 199.0], [85.028503, 215.0], [87.007599, 248.0], [87.043999, 224.0], [95.049202, 156.0], [97.028503, 223.0], [99.044403, 135.0], [107.0495, 184.0], [109.0653, 119.0], [111.007698, 166.0], [111.044296, 192.0], [113.023399, 132.0], [113.059799, 116.0], [115.038399, 159.0], [121.064697, 173.0], [125.060303, 167.0], [135.0811, 133.0], [137.060394, 135.0], [139.039398, 209.0], [151.039307, 999.0], [151.0755, 160.0], [153.054703, 124.0], [163.075607, 137.0], [167.069397, 164.0], [173.096802, 134.0], [175.0755, 154.0], [189.091202, 138.0], [191.1082, 147.0], [203.108398, 202.0], [215.108704, 198.0], [217.087494, 172.0], [217.122299, 182.0], [219.577301, 387.0], [219.604706, 233.0], [229.122803, 123.0], [231.102997, 212.0], [231.138596, 148.0], [247.134995, 145.0], [259.098114, 117.0], [289.14389, 172.0], [303.158386, 168.0], [323.114685, 114.0], [411.171112, 776.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 184.0374 Da; putative annotation: N/A; putative formula: C8H8O5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_D9:scan:653", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353750", "EXTRACTSCAN": "32211", "SCANS": "32211", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017s-3962000000-061ef740b3eba03293b7"}, "peaks": [[54.612801, 72.0], [56.8176, 70.0], [58.292301, 67.0], [59.013199, 122.0], [60.243099, 63.0], [62.1241, 67.0], [71.013199, 206.0], [73.029099, 110.0], [85.029297, 120.0], [108.627098, 74.0], [112.207802, 75.0], [131.357697, 86.0], [153.019897, 387.0], [161.046402, 86.0], [168.042496, 999.0], [183.029999, 299.0], [183.066299, 394.0], [185.822601, 84.0], [212.908401, 83.0], [225.041397, 598.0], [234.936798, 85.0], [237.540298, 89.0], [285.061188, 840.0], [332.178802, 90.0], [345.135986, 557.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 60.0326 Da; putative annotation: N/A; putative formula: CH4N2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_YL58:scan:359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353751", "EXTRACTSCAN": "32212", "SCANS": "32212", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0cdi-9480000000-18240b8af8d35c03220b"}, "peaks": [[61.9888, 871.0], [68.995499, 336.0], [82.028297, 105.0], [98.025002, 171.0], [139.086395, 136.0], [166.086395, 149.0], [167.086105, 373.0], [181.097107, 78.0], [208.111404, 999.0], [226.117493, 347.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 286.1212 Da; putative annotation: N/A; putative formula: C10H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "523.183000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2118", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353752", "EXTRACTSCAN": "32213", "SCANS": "32213", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8910010000-f6e13938a8a901f70f31"}, "peaks": [[57.033401, 210.0], [59.012798, 365.0], [69.033699, 150.0], [71.012802, 205.0], [72.992104, 590.0], [73.028397, 669.0], [75.007797, 329.0], [83.012703, 293.0], [83.049202, 149.0], [85.028397, 251.0], [87.007599, 362.0], [95.049004, 173.0], [97.028503, 378.0], [99.007599, 280.0], [99.043999, 230.0], [101.023499, 214.0], [107.048798, 129.0], [109.028198, 184.0], [109.064499, 146.0], [111.007698, 187.0], [111.044502, 176.0], [113.0233, 214.0], [113.0597, 149.0], [115.919601, 194.0], [116.927498, 276.0], [123.044403, 236.0], [125.023499, 274.0], [125.060402, 131.0], [127.039101, 202.0], [135.044296, 150.0], [137.060104, 291.0], [139.038696, 212.0], [149.060104, 232.0], [151.075104, 190.0], [153.055099, 187.0], [157.049805, 137.0], [163.075897, 157.0], [165.055298, 138.0], [173.060196, 146.0], [177.054901, 142.0], [179.070801, 143.0], [213.091705, 143.0], [217.086197, 137.0], [229.088196, 152.0], [267.102203, 132.0], [285.113312, 146.0], [327.123505, 139.0], [343.11731, 139.0], [491.148102, 140.0], [523.18103, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Methyl-11,12-dihydroindolo[2,3-a]carbazole (delta mass: 232.2 Da; putative annotation: N/A; putative formula: C9H24N6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.308000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:50D-Gly_0_2-neg:scan:2843", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353753", "EXTRACTSCAN": "32214", "SCANS": "32214", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0090000000-d57488c1bba02b982ed1"}, "peaks": [[152.921799, 37.0], [157.877304, 38.0], [231.966797, 31.0], [250.042099, 14.0], [267.133789, 133.0], [268.125702, 999.0], [269.102692, 127.0], [270.166107, 58.0], [271.199097, 61.0], [272.154602, 68.0], [273.166199, 133.0], [478.726715, 14.0], [482.967804, 26.0], [500.302002, 32.0], [501.269287, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 254.1157 Da; putative annotation: N/A; putative formula: C13H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:1351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353754", "EXTRACTSCAN": "32215", "SCANS": "32215", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9510100000-82c38d6aa4d88b7a6688"}, "peaks": [[57.033501, 146.0], [59.012798, 348.0], [71.012703, 261.0], [71.535698, 110.0], [72.992104, 635.0], [73.028503, 427.0], [74.896896, 110.0], [75.007797, 444.0], [79.956299, 186.0], [81.033997, 140.0], [82.028702, 180.0], [83.049202, 212.0], [85.028397, 366.0], [87.007698, 567.0], [87.044098, 227.0], [89.023598, 179.0], [95.049103, 162.0], [97.028503, 304.0], [99.044197, 483.0], [101.023399, 268.0], [104.235703, 103.0], [109.064903, 207.0], [110.023499, 187.0], [111.044197, 343.0], [113.023697, 211.0], [121.065102, 115.0], [123.044296, 287.0], [125.024002, 113.0], [127.039398, 125.0], [137.060699, 206.0], [139.038895, 163.0], [149.059692, 187.0], [151.075195, 208.0], [165.055405, 259.0], [175.0755, 166.0], [219.396194, 999.0], [271.118195, 182.0], [303.132904, 106.0], [431.152405, 440.0], [431.203308, 170.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 130.0268 Da; putative annotation: N/A; putative formula: C5H6O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Feces (negative ionization mode):scan:437", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353755", "EXTRACTSCAN": "32216", "SCANS": "32216", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0w29-9776000000-c143d3230a3d991aef88"}, "peaks": [[59.010201, 39.0], [59.0135, 178.0], [68.547096, 17.0], [71.0093, 21.0], [71.013603, 156.0], [72.992897, 62.0], [73.029198, 45.0], [74.9907, 69.0], [75.008499, 47.0], [79.957298, 53.0], [80.964996, 74.0], [83.013298, 14.0], [85.029297, 82.0], [86.990799, 46.0], [87.002701, 20.0], [87.008598, 260.0], [87.045097, 17.0], [89.0242, 137.0], [95.061302, 68.0], [97.029404, 32.0], [99.045097, 23.0], [101.023201, 147.0], [105.000397, 157.0], [106.979698, 55.0], [113.0233, 53.0], [115.0401, 21.0], [119.033798, 73.0], [125.024002, 13.0], [127.039803, 26.0], [129.018204, 32.0], [131.033905, 77.0], [143.034897, 22.0], [147.029007, 178.0], [147.066299, 19.0], [149.044296, 29.0], [161.0448, 118.0], [165.040695, 17.0], [173.044296, 29.0], [175.061005, 13.0], [177.039902, 13.0], [179.055801, 46.0], [191.055801, 14.0], [203.049103, 999.0], [221.065704, 18.0], [265.092987, 127.0], [267.06369, 25.0], [293.087891, 38.0], [311.035309, 394.0], [311.097198, 586.0], [311.130798, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-(Trifluoromethyl)-1H-indole (delta mass: 8.9668 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:20220828_QC_1:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353756", "EXTRACTSCAN": "32217", "SCANS": "32217", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-4900000000-dc604e59e9a3c793e200"}, "peaks": [[50.034401, 49.0], [58.615898, 62.0], [65.000999, 131.0], [69.497803, 60.0], [72.708702, 67.0], [85.0075, 292.0], [149.924698, 62.0], [152.992294, 999.0], [170.129196, 74.0], [172.998901, 269.0], [184.028198, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 138.1045 Da; putative annotation: N/A; putative formula: C9H14O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_2_TOP5_CO_Control_11_neg:scan:2805", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353757", "EXTRACTSCAN": "32218", "SCANS": "32218", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9621000000-5654d6fdda12b2dca3f8"}, "peaks": [[50.943298, 46.0], [53.837601, 43.0], [57.265499, 41.0], [59.013901, 333.0], [65.003403, 62.0], [65.940598, 48.0], [68.995796, 999.0], [68.999199, 62.0], [71.014099, 246.0], [73.0298, 112.0], [80.672203, 53.0], [83.014, 66.0], [85.0299, 92.0], [89.024597, 118.0], [91.459503, 96.0], [91.464203, 65.0], [101.0242, 126.0], [112.985901, 306.0], [113.024902, 69.0], [118.104401, 51.0], [119.034798, 62.0], [126.178299, 62.0], [151.039993, 353.0], [155.109207, 102.0], [161.046295, 178.0], [174.063004, 62.0], [183.1026, 367.0], [196.331604, 64.0], [199.0979, 59.0], [238.923203, 64.0], [247.605698, 63.0], [251.595993, 66.0], [267.108612, 397.0], [294.104309, 81.0], [313.092804, 63.0], [317.066193, 149.0], [345.467102, 66.0], [473.148407, 79.0], [479.215393, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 88.0698 Da; putative annotation: N/A; putative formula: C8H8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "221.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Glu_75_3-neg:scan:1396", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353758", "EXTRACTSCAN": "32219", "SCANS": "32219", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-0690000000-d39067fb8bf28c85a41d"}, "peaks": [[79.088501, 108.0], [97.0037, 13.0], [120.011597, 27.0], [133.050293, 68.0], [134.998001, 53.0], [138.9104, 81.0], [139.923004, 16.0], [143.122101, 12.0], [148.110703, 13.0], [149.260101, 21.0], [163.095001, 35.0], [175.120804, 12.0], [177.080597, 190.0], [179.035507, 601.0], [190.860504, 17.0], [193.147598, 17.0], [199.317902, 36.0], [201.018707, 16.0], [203.049606, 999.0], [204.075104, 137.0], [205.101501, 151.0], [219.131393, 12.0], [220.1064, 30.0], [221.064194, 427.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 610.5171 Da; putative annotation: N/A; putative formula: C37H70O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "771.563000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096973_n:scan:3312", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353759", "EXTRACTSCAN": "32220", "SCANS": "32220", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2690000000-26e03a828b02860c9eb9"}, "peaks": [[52.230499, 40.0], [59.012199, 129.0], [71.012199, 49.0], [86.688103, 36.0], [97.027901, 39.0], [101.023102, 197.0], [113.023201, 132.0], [130.263199, 46.0], [154.901093, 39.0], [161.044205, 187.0], [166.055298, 35.0], [190.258499, 43.0], [191.806595, 40.0], [241.217102, 999.0], [293.099915, 45.0], [501.347504, 62.0], [636.537781, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 12.0515 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "161.097000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:11789", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353760", "EXTRACTSCAN": "32221", "SCANS": "32221", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-7900000000-d06790f5319127c0d659"}, "peaks": [[50.7463, 58.0], [50.8111, 57.0], [53.919498, 66.0], [58.357101, 58.0], [58.831299, 67.0], [59.0131, 448.0], [59.7868, 56.0], [62.771599, 56.0], [64.905098, 59.0], [65.373703, 72.0], [67.067001, 69.0], [70.175499, 67.0], [71.013199, 282.0], [73.0289, 397.0], [84.949898, 74.0], [85.028999, 413.0], [87.542801, 81.0], [89.023903, 141.0], [92.182404, 74.0], [93.433899, 68.0], [101.0242, 101.0], [104.985901, 540.0], [107.1082, 67.0], [115.740402, 90.0], [117.070999, 84.0], [118.966103, 225.0], [119.050003, 178.0], [129.2677, 94.0], [131.034897, 185.0], [131.9841, 160.0], [132.981094, 999.0], [146.073807, 93.0], [157.608597, 103.0], [161.096802, 413.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 633.6031 Da; putative annotation: N/A; putative formula: C37H75N7O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "794.649000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:729_SFG-WM_n:scan:6221", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353761", "EXTRACTSCAN": "32222", "SCANS": "32222", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6904000000-0a70b68c5bacebb31c04"}, "peaks": [[83.013, 49.0], [85.028503, 95.0], [89.023399, 999.0], [95.012901, 60.0], [101.023499, 870.0], [113.023499, 427.0], [119.033997, 197.0], [143.034302, 57.0], [281.248688, 81.0], [283.261505, 69.0], [305.047302, 186.0], [331.264008, 145.0], [359.294189, 251.0], [361.30191, 73.0], [378.374207, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 38.0519 Da; putative annotation: N/A; putative formula: C4H6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_1:scan:508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353762", "EXTRACTSCAN": "32223", "SCANS": "32223", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikj-6920000000-ddc794e70b95627818b6"}, "peaks": [[54.879398, 203.0], [55.061901, 199.0], [59.012798, 439.0], [74.197899, 166.0], [76.713799, 174.0], [81.033501, 271.0], [83.049301, 382.0], [85.028503, 322.0], [90.178398, 192.0], [97.028603, 349.0], [99.043999, 394.0], [109.064796, 212.0], [111.044197, 453.0], [113.766998, 219.0], [125.059998, 340.0], [127.038803, 247.0], [133.064407, 300.0], [137.023499, 295.0], [139.039093, 227.0], [139.075302, 499.0], [140.961105, 250.0], [151.075394, 883.0], [192.990601, 239.0], [213.069595, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 108.0943 Da; putative annotation: N/A; putative formula: C8H12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082615:P1_Aq-Org_Mixed_B4:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353763", "EXTRACTSCAN": "32224", "SCANS": "32224", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05nb-6963000000-43269f75135cb155f4ad"}, "peaks": [[57.034302, 41.0], [59.013599, 999.0], [69.0345, 36.0], [71.013901, 169.0], [71.050301, 26.0], [73.029503, 75.0], [79.957497, 101.0], [80.965202, 89.0], [83.013901, 69.0], [83.050499, 26.0], [87.008904, 68.0], [89.024101, 19.0], [91.039902, 18.0], [97.029503, 75.0], [97.0662, 18.0], [98.453201, 17.0], [99.008797, 234.0], [101.0242, 197.0], [106.9813, 21.0], [109.065498, 25.0], [110.037498, 25.0], [115.920197, 56.0], [123.082001, 31.0], [125.097298, 76.0], [134.060806, 18.0], [136.077393, 24.0], [155.107193, 33.0], [163.113098, 115.0], [164.987701, 19.0], [169.007797, 22.0], [169.123901, 74.0], [171.102493, 20.0], [179.107498, 25.0], [181.123505, 429.0], [183.102798, 408.0], [187.979202, 28.0], [192.993103, 20.0], [197.118301, 613.0], [199.134094, 398.0], [207.102493, 341.0], [210.628098, 17.0], [225.113297, 616.0], [239.127197, 24.0], [243.123901, 412.0], [255.1595, 17.0], [288.218414, 20.0], [299.150299, 345.0], [316.089294, 17.0], [317.126801, 72.0], [317.161194, 920.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ser-Gly (delta mass: 42.0106 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "203.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088283:HILIC_neg_12_62_EMR_04_41_AC_Hilic_neg-EMR_04_41_AC:scan:1069", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353764", "EXTRACTSCAN": "32225", "SCANS": "32225", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-6900000000-f1faf20b35afb28094e2"}, "peaks": [[59.0131, 80.0], [74.025101, 270.0], [87.057404, 928.0], [98.022301, 104.0], [99.058502, 156.0], [99.924004, 105.0], [115.078003, 169.0], [129.068298, 178.0], [173.058197, 999.0], [185.044098, 784.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 677.5103 Da; putative annotation: N/A; putative formula: C38H63N9O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "838.556000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SFG-WM_n:scan:6552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353765", "EXTRACTSCAN": "32226", "SCANS": "32226", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6922002000-f4931cd0cce81eb94110"}, "peaks": [[78.958, 14.0], [82.492401, 10.0], [83.012802, 46.0], [83.511002, 13.0], [84.124702, 13.0], [85.028503, 75.0], [87.007599, 32.0], [88.039398, 33.0], [89.023499, 999.0], [89.028801, 17.0], [89.0299, 26.0], [95.012802, 50.0], [97.028, 11.0], [101.023399, 824.0], [101.0298, 14.0], [113.023499, 410.0], [119.033897, 245.0], [131.033798, 49.0], [143.034103, 67.0], [149.0448, 27.0], [152.9953, 59.0], [161.044601, 33.0], [179.054993, 39.0], [237.2229, 13.0], [239.236694, 97.0], [269.246613, 16.0], [278.248993, 30.0], [280.263885, 266.0], [283.263611, 82.0], [290.249115, 28.0], [305.035095, 44.0], [308.259613, 71.0], [309.276611, 12.0], [323.293701, 13.0], [349.346985, 180.0], [377.341095, 46.0], [379.357605, 25.0], [379.959686, 12.0], [394.369385, 14.0], [395.353394, 72.0], [419.255707, 20.0], [420.383911, 159.0], [628.605408, 18.0], [630.614014, 18.0], [640.603821, 23.0], [658.613403, 354.0], [676.623413, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 92.0629 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "285.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353766", "EXTRACTSCAN": "32227", "SCANS": "32227", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4390000000-f0faff675890da6c0680"}, "peaks": [[57.033501, 108.0], [59.012798, 190.0], [71.012901, 137.0], [72.992104, 164.0], [73.452599, 76.0], [74.416702, 88.0], [85.028702, 120.0], [87.007797, 190.0], [97.027397, 100.0], [99.043999, 81.0], [109.064598, 134.0], [111.0439, 115.0], [113.023201, 86.0], [125.059502, 104.0], [135.080597, 130.0], [137.059906, 119.0], [139.075699, 103.0], [161.0961, 99.0], [205.088898, 78.0], [220.5625, 364.0], [220.588303, 126.0], [241.105301, 157.0], [267.084808, 133.0], [280.444214, 87.0], [285.063812, 175.0], [285.098694, 999.0], [285.134308, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 82.042 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "307.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:853", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353767", "EXTRACTSCAN": "32228", "SCANS": "32228", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7974000000-02cc8763dc3c1983d3fa"}, "peaks": [[59.012901, 250.0], [67.017899, 75.0], [69.033401, 83.0], [71.012802, 173.0], [72.992104, 149.0], [73.028297, 186.0], [75.007698, 139.0], [81.033501, 110.0], [83.0494, 83.0], [85.028503, 388.0], [87.007599, 158.0], [89.023399, 110.0], [95.012703, 115.0], [97.028702, 83.0], [99.007698, 147.0], [99.0438, 83.0], [101.023201, 192.0], [110.022903, 77.0], [111.007797, 138.0], [111.044502, 86.0], [112.039299, 101.0], [113.023399, 193.0], [119.033997, 100.0], [122.060402, 89.0], [123.043602, 97.0], [124.038902, 85.0], [127.039001, 202.0], [129.018494, 513.0], [138.055099, 168.0], [139.039093, 176.0], [152.009705, 73.0], [167.033798, 150.0], [176.107101, 107.0], [198.052902, 358.0], [202.122406, 95.0], [203.055298, 305.0], [213.076508, 80.0], [219.113998, 113.0], [219.521698, 388.0], [220.098206, 82.0], [220.133408, 148.0], [245.126602, 166.0], [246.1129, 189.0], [263.102295, 220.0], [263.138702, 435.0], [275.077209, 101.0], [289.090912, 87.0], [289.122986, 81.0], [307.087708, 388.0], [307.133514, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 250.1792 Da; putative annotation: N/A; putative formula: C13H22N4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5349", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353768", "EXTRACTSCAN": "32229", "SCANS": "32229", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05dr-6915100000-65481f1e95c4773597e9"}, "peaks": [[56.5755, 82.0], [57.479599, 85.0], [59.012798, 529.0], [61.987301, 168.0], [71.012802, 380.0], [72.991501, 108.0], [74.023697, 395.0], [76.900597, 79.0], [85.028503, 106.0], [86.431099, 85.0], [88.295403, 91.0], [89.023399, 814.0], [90.725098, 101.0], [100.908203, 113.0], [101.0233, 355.0], [104.034103, 142.0], [113.0233, 233.0], [116.926804, 114.0], [119.033997, 243.0], [126.510902, 91.0], [127.050797, 467.0], [128.034103, 999.0], [129.037598, 111.0], [137.069901, 98.0], [141.065796, 104.0], [145.061295, 108.0], [146.0448, 169.0], [147.044495, 176.0], [161.043304, 116.0], [173.092804, 372.0], [187.108093, 142.0], [251.1138, 203.0], [267.144501, 196.0], [298.142303, 171.0], [299.142792, 136.0], [300.150208, 178.0], [323.172394, 215.0], [339.1651, 151.0], [340.103394, 118.0], [355.162903, 700.0], [357.177612, 111.0], [383.158112, 203.0], [385.172699, 537.0], [399.187286, 243.0], [411.226715, 248.0], [429.146912, 349.0], [429.240112, 187.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 284.1049 Da; putative annotation: N/A; putative formula: C17H16O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1596", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353769", "EXTRACTSCAN": "32230", "SCANS": "32230", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-6920010000-79f9bf01be5502b65194"}, "peaks": [[51.190701, 135.0], [57.033798, 313.0], [59.012798, 346.0], [61.632, 168.0], [68.030296, 159.0], [69.0336, 185.0], [71.012901, 249.0], [72.992203, 586.0], [73.028603, 543.0], [75.007896, 527.0], [85.028503, 270.0], [87.007797, 371.0], [97.028198, 301.0], [99.008102, 176.0], [99.044296, 313.0], [101.023903, 302.0], [107.0494, 171.0], [109.028503, 350.0], [110.023598, 226.0], [111.007896, 267.0], [111.044098, 254.0], [112.984802, 224.0], [113.023697, 213.0], [115.9198, 185.0], [116.927597, 699.0], [121.065002, 176.0], [123.044403, 236.0], [125.023804, 266.0], [125.060097, 159.0], [125.872803, 206.0], [135.045197, 212.0], [137.059799, 200.0], [151.039902, 230.0], [151.0755, 162.0], [161.060501, 230.0], [165.054993, 265.0], [169.049805, 185.0], [175.076508, 344.0], [177.055298, 207.0], [179.070801, 227.0], [209.182205, 161.0], [217.085693, 198.0], [225.9142, 295.0], [227.107498, 231.0], [229.086502, 182.0], [253.125793, 153.0], [297.152191, 186.0], [301.110413, 174.0], [477.146088, 234.0], [509.169708, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 54.0832 Da; putative annotation: N/A; putative formula: C5H10O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P1_E8:scan:207", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353770", "EXTRACTSCAN": "32231", "SCANS": "32231", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-8970000000-b1140e0d54c20945a7cb"}, "peaks": [[54.5154, 79.0], [55.225101, 83.0], [56.2173, 70.0], [59.013302, 284.0], [67.813698, 91.0], [71.089798, 90.0], [85.029602, 110.0], [87.044998, 97.0], [97.029198, 119.0], [97.065598, 116.0], [99.009003, 140.0], [99.044899, 101.0], [110.218498, 88.0], [115.040199, 154.0], [119.303101, 94.0], [119.377296, 90.0], [149.098099, 100.0], [167.106995, 460.0], [185.118805, 319.0], [193.088196, 200.0], [211.0979, 280.0], [229.1082, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenylephrine 3-O-sulfate (delta mass: 62.9515 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.996000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095251:P3_F5_54:scan:147", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353771", "EXTRACTSCAN": "32232", "SCANS": "32232", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-4090000000-155a6306bbad112e673a"}, "peaks": [[59.013, 10.0], [79.956902, 80.0], [80.964996, 10.0], [95.952103, 19.0], [96.9599, 378.0], [122.9758, 25.0], [229.038696, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR304730 Aristolochic acid C (delta mass: 38.9844 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.015000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Pre:scan:3731", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353772", "EXTRACTSCAN": "32233", "SCANS": "32233", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-016r-5290000000-769a9e6f7498b6725e51"}, "peaks": [[51.864601, 80.0], [52.394001, 89.0], [55.997501, 89.0], [56.1031, 94.0], [59.642899, 85.0], [59.732899, 98.0], [63.661598, 89.0], [64.698502, 90.0], [65.7285, 100.0], [68.036697, 99.0], [73.799599, 97.0], [75.790497, 103.0], [75.982498, 99.0], [80.891701, 107.0], [82.811401, 116.0], [95.553299, 111.0], [111.932899, 123.0], [117.254303, 109.0], [161.024307, 119.0], [190.027405, 152.0], [190.723007, 118.0], [205.013794, 214.0], [217.014297, 999.0], [218.017593, 175.0], [220.7211, 115.0], [245.008896, 161.0], [249.040894, 281.0], [277.03479, 652.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 800.5092 Da; putative annotation: N/A; putative formula: C32H64N16O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "979.565000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample14_1332_Pellet_1LNEG:scan:6260", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353773", "EXTRACTSCAN": "32234", "SCANS": "32234", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3497000000-09ec26cad854eac9b488"}, "peaks": [[71.013, 223.0], [73.028503, 51.0], [87.007599, 53.0], [89.023399, 272.0], [101.023499, 264.0], [113.023499, 112.0], [119.033798, 80.0], [125.023598, 94.0], [129.249207, 48.0], [139.078201, 43.0], [154.370499, 49.0], [161.043396, 66.0], [205.043701, 49.0], [224.900894, 56.0], [224.922607, 51.0], [235.081299, 121.0], [251.201599, 999.0], [257.227295, 106.0], [301.217804, 893.0], [397.136414, 270.0], [415.146912, 130.0], [698.141113, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 290.1157 Da; putative annotation: N/A; putative formula: C11H15N8P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_1:scan:1520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353774", "EXTRACTSCAN": "32235", "SCANS": "32235", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ca-9620100000-da8143c604493fac0485"}, "peaks": [[51.480999, 118.0], [57.0336, 287.0], [58.739799, 106.0], [59.012798, 351.0], [69.033699, 163.0], [71.013, 319.0], [72.7733, 104.0], [72.992203, 512.0], [73.028603, 453.0], [75.007599, 307.0], [78.9179, 247.0], [83.013, 154.0], [85.028397, 321.0], [87.007797, 375.0], [89.023499, 149.0], [93.578102, 137.0], [97.028801, 328.0], [99.007797, 352.0], [99.044296, 161.0], [101.023499, 232.0], [109.028397, 186.0], [111.044296, 212.0], [112.984703, 257.0], [113.023804, 334.0], [115.038902, 256.0], [121.064796, 192.0], [124.038803, 210.0], [125.871803, 171.0], [127.039703, 228.0], [135.043701, 199.0], [136.391495, 127.0], [137.059799, 175.0], [138.054901, 153.0], [139.038895, 198.0], [151.039795, 135.0], [151.076004, 169.0], [161.061996, 142.0], [189.091202, 166.0], [219.610703, 999.0], [281.118805, 164.0], [289.109589, 178.0], [481.173096, 768.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 282.1263 Da; putative annotation: N/A; putative formula: C11H18N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_2:scan:2215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353775", "EXTRACTSCAN": "32236", "SCANS": "32236", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-062j-8940000000-b8f3b8f1345d5065fa8a"}, "peaks": [[57.033699, 284.0], [59.012901, 616.0], [71.013, 257.0], [72.992203, 512.0], [73.028503, 666.0], [75.007797, 354.0], [81.033501, 171.0], [83.013, 198.0], [83.049103, 171.0], [85.028603, 285.0], [87.007797, 619.0], [87.044502, 230.0], [95.049202, 166.0], [97.028702, 417.0], [99.008102, 263.0], [99.044296, 257.0], [101.023598, 261.0], [109.028099, 200.0], [111.044296, 296.0], [113.023598, 218.0], [113.059601, 209.0], [115.038696, 229.0], [116.927902, 257.0], [121.065498, 256.0], [123.043999, 293.0], [125.023598, 324.0], [125.060204, 281.0], [127.039497, 291.0], [129.018494, 178.0], [135.044205, 230.0], [135.080795, 229.0], [137.059601, 239.0], [139.039505, 286.0], [149.060806, 168.0], [151.076004, 204.0], [153.055099, 197.0], [165.054901, 255.0], [179.070694, 217.0], [189.091599, 175.0], [215.107697, 167.0], [217.087204, 166.0], [219.148499, 999.0], [229.085999, 167.0], [243.103195, 197.0], [253.124802, 185.0], [285.14859, 202.0], [287.129211, 179.0], [299.130005, 199.0], [375.146515, 176.0], [449.183014, 445.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 143.0736 Da; putative annotation: N/A; putative formula: C10H9N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "336.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:PITA_POOL_IDENTIFICATION_HCD:scan:4819", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353776", "EXTRACTSCAN": "32237", "SCANS": "32237", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7x-5941000000-0e8bacf8a2804e7d932b"}, "peaks": [[59.0131, 401.0], [59.016701, 16.0], [71.0131, 291.0], [73.028702, 204.0], [83.013, 202.0], [85.028702, 264.0], [87.008003, 26.0], [87.013603, 11.0], [89.023598, 24.0], [95.012901, 21.0], [97.029099, 18.0], [99.007896, 44.0], [101.023598, 824.0], [101.031403, 20.0], [102.026802, 13.0], [111.008797, 19.0], [113.023499, 174.0], [119.049103, 15.0], [125.024101, 12.0], [128.049896, 27.0], [130.065308, 542.0], [131.0345, 15.0], [131.069199, 16.0], [142.065399, 65.0], [144.0811, 22.0], [154.065796, 15.0], [156.279602, 11.0], [159.029007, 22.0], [161.044296, 46.0], [163.039001, 20.0], [172.075897, 93.0], [173.044693, 106.0], [173.533707, 97.0], [173.552704, 68.0], [174.055695, 13.0], [188.069595, 17.0], [191.054794, 20.0], [200.070908, 158.0], [214.086594, 21.0], [292.118286, 999.0], [293.121796, 84.0], [336.108398, 266.0], [336.151489, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 663.3704 Da; putative annotation: N/A; putative formula: C30H49N9O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.416000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-GM_n:scan:6557", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353777", "EXTRACTSCAN": "32238", "SCANS": "32238", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6922002000-b7ccd3af968db57489d7"}, "peaks": [[83.013, 37.0], [85.028702, 59.0], [87.008003, 32.0], [88.039803, 34.0], [89.017097, 25.0], [89.023598, 999.0], [95.012901, 61.0], [101.023499, 784.0], [112.978897, 21.0], [113.023598, 404.0], [119.034103, 198.0], [131.033997, 54.0], [143.0336, 67.0], [161.045807, 39.0], [168.041397, 31.0], [179.056198, 24.0], [185.822403, 21.0], [188.360397, 20.0], [196.168701, 23.0], [239.238495, 87.0], [243.636597, 20.0], [262.745392, 22.0], [280.264099, 235.0], [290.247498, 31.0], [305.025696, 36.0], [305.059601, 51.0], [308.259186, 66.0], [335.331909, 186.0], [363.328705, 70.0], [365.346008, 30.0], [381.336914, 66.0], [406.366699, 177.0], [616.612976, 34.0], [644.600525, 362.0], [662.609619, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 659.5967 Da; putative annotation: N/A; putative formula: C41H77N3O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "820.642000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SPC-GM_n:scan:6264", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353778", "EXTRACTSCAN": "32239", "SCANS": "32239", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6901000000-4309127ffc40f146c7f3"}, "peaks": [[83.012901, 43.0], [85.0289, 130.0], [87.007896, 59.0], [89.023697, 999.0], [89.684196, 33.0], [95.012901, 84.0], [101.023598, 971.0], [101.031197, 47.0], [113.023598, 413.0], [119.034203, 225.0], [131.0345, 36.0], [143.034302, 65.0], [151.854797, 27.0], [159.934494, 23.0], [161.045303, 37.0], [179.867493, 28.0], [263.236694, 40.0], [305.046387, 89.0], [310.239502, 29.0], [378.373108, 40.0], [379.359192, 109.0], [404.389496, 137.0], [420.386993, 33.0], [446.8367, 26.0], [660.632812, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 665.6317 Da; putative annotation: N/A; putative formula: C42H83NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "826.677000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SPC-WM_n:scan:6757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353779", "EXTRACTSCAN": "32240", "SCANS": "32240", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0mii-5903000000-2c843c3e4977ff0cb821"}, "peaks": [[76.425598, 60.0], [78.958, 151.0], [80.822899, 70.0], [83.012802, 70.0], [85.028702, 110.0], [87.007896, 93.0], [89.023598, 999.0], [95.012497, 61.0], [101.023598, 979.0], [104.648201, 57.0], [113.023697, 441.0], [114.224403, 56.0], [119.033798, 232.0], [120.899399, 58.0], [123.305702, 55.0], [143.032898, 90.0], [161.045593, 54.0], [168.042496, 452.0], [291.089111, 58.0], [305.021088, 73.0], [305.055603, 150.0], [309.278992, 501.0], [314.255615, 65.0], [368.542206, 62.0], [535.427429, 78.0], [662.641602, 189.0], [672.661194, 73.0], [825.67688, 224.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 663.6552 Da; putative annotation: N/A; putative formula: C44H81N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.701000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:925_SFG-WM_n:scan:6148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353780", "EXTRACTSCAN": "32241", "SCANS": "32241", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7922102000-1af86985d418eca7d6a0"}, "peaks": [[78.656898, 12.0], [83.013, 43.0], [85.028397, 78.0], [87.007797, 38.0], [88.039398, 41.0], [89.017097, 34.0], [89.023499, 999.0], [89.029999, 23.0], [90.436096, 13.0], [95.012901, 61.0], [101.023399, 800.0], [101.031097, 29.0], [113.023499, 389.0], [113.030197, 12.0], [119.033897, 225.0], [119.043098, 24.0], [125.024002, 14.0], [131.034302, 44.0], [133.261597, 15.0], [143.034393, 59.0], [161.044296, 31.0], [179.055099, 26.0], [216.723999, 12.0], [225.883804, 13.0], [237.220306, 14.0], [239.237503, 106.0], [277.135406, 12.0], [278.248413, 26.0], [280.264099, 257.0], [288.269592, 14.0], [290.248108, 23.0], [305.0289, 35.0], [305.063293, 15.0], [308.258911, 72.0], [309.279999, 72.0], [335.331512, 183.0], [363.325806, 41.0], [365.341003, 29.0], [380.35379, 18.0], [381.336792, 89.0], [406.368286, 147.0], [434.36499, 20.0], [460.326904, 20.0], [616.604675, 17.0], [644.597412, 349.0], [662.60437, 80.0], [733.776917, 15.0], [747.64978, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 899.866 Da; putative annotation: N/A; putative formula: C59H113NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1078.920000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:10369", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353781", "EXTRACTSCAN": "32242", "SCANS": "32242", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06si-3590002000-e0803553e0cddab4e8d8"}, "peaks": [[77.904602, 71.0], [83.0131, 447.0], [85.028702, 199.0], [89.023598, 468.0], [101.023804, 501.0], [113.023804, 839.0], [119.033997, 156.0], [143.034302, 126.0], [161.044998, 137.0], [255.232895, 999.0], [255.610794, 59.0], [256.236511, 275.0], [269.24939, 294.0], [271.256805, 85.0], [280.265106, 168.0], [281.248901, 96.0], [283.264008, 684.0], [297.280914, 240.0], [305.052094, 162.0], [394.370605, 125.0], [414.068909, 77.0], [462.670898, 64.0], [632.598206, 306.0], [650.616882, 75.0], [660.626587, 300.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 314.2255 Da; putative annotation: N/A; putative formula: C14H30N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_34a_NEG:scan:2742", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353782", "EXTRACTSCAN": "32243", "SCANS": "32243", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9312110000-b44eda161d2076323719"}, "peaks": [[51.078701, 95.0], [57.0336, 298.0], [59.012901, 424.0], [64.883698, 106.0], [70.085899, 104.0], [71.012901, 126.0], [72.243103, 109.0], [72.992104, 177.0], [73.028503, 295.0], [78.3302, 103.0], [78.9179, 255.0], [78.958, 289.0], [79.956299, 455.0], [80.964203, 523.0], [80.969002, 110.0], [83.049103, 162.0], [85.028397, 164.0], [87.007896, 239.0], [87.043999, 121.0], [93.0336, 162.0], [96.959099, 588.0], [97.028503, 123.0], [97.064697, 201.0], [109.028702, 155.0], [109.064903, 532.0], [113.0606, 152.0], [115.920197, 114.0], [123.044296, 129.0], [126.904198, 166.0], [137.059799, 126.0], [137.0961, 134.0], [139.075699, 196.0], [148.701096, 97.0], [165.091095, 163.0], [203.105896, 117.0], [220.137299, 231.0], [220.1633, 313.0], [252.116592, 160.0], [268.1138, 106.0], [269.155487, 118.0], [313.22049, 127.0], [327.234589, 192.0], [381.245514, 137.0], [399.2565, 999.0], [415.646912, 113.0], [443.243988, 809.0], [461.255096, 238.0], [505.177887, 173.0], [505.278015, 656.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribose (delta mass: 98.9979 Da; putative annotation: N/A; putative formula: C2H2N3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.043000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T41_Pre:scan:464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353783", "EXTRACTSCAN": "32244", "SCANS": "32244", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ktr-5910000000-08a78230e0a770540219"}, "peaks": [[59.013, 506.0], [60.0163, 26.0], [61.0172, 12.0], [71.0131, 132.0], [72.016502, 15.0], [72.992401, 11.0], [73.028702, 27.0], [74.024101, 12.0], [75.008102, 82.0], [78.958397, 29.0], [83.013298, 11.0], [87.008202, 16.0], [88.039902, 392.0], [89.023903, 394.0], [90.027298, 24.0], [91.028198, 10.0], [96.9692, 128.0], [101.024101, 918.0], [102.027397, 91.0], [103.028198, 32.0], [110.985001, 15.0], [113.0243, 47.0], [114.019501, 12.0], [117.019203, 16.0], [119.031601, 21.0], [119.034798, 999.0], [120.038101, 98.0], [121.038803, 48.0], [130.050903, 18.0], [131.034698, 24.0], [135.0298, 575.0], [136.033005, 59.0], [136.981598, 13.0], [137.033798, 20.0], [143.034698, 28.0], [149.045395, 56.0], [160.0616, 22.0], [179.055695, 18.0], [191.056107, 25.0], [209.066498, 190.0], [210.070099, 33.0], [211.071396, 16.0], [211.082001, 93.0], [212.085602, 11.0], [247.039993, 68.0], [248.043304, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 674.6369 Da; putative annotation: N/A; putative formula: C33H78N12O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "835.682000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:918_SFG-WM_n:scan:6483", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353784", "EXTRACTSCAN": "32245", "SCANS": "32245", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-4910000000-113e160fba73b76ac701"}, "peaks": [[83.012901, 69.0], [85.028603, 91.0], [89.023499, 999.0], [95.0131, 64.0], [101.023399, 959.0], [102.027, 94.0], [103.721703, 54.0], [113.023499, 493.0], [114.026299, 64.0], [119.033897, 219.0], [125.564697, 62.0], [143.034805, 80.0], [148.466003, 56.0], [152.994202, 95.0], [176.460693, 59.0], [196.610703, 56.0], [213.177704, 55.0], [249.150803, 55.0], [275.538788, 65.0], [283.263092, 156.0], [305.054291, 184.0], [611.668884, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 680.6951 Da; putative annotation: N/A; putative formula: C47H88N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "841.741000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:925_SFG-WM_n:scan:7099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353785", "EXTRACTSCAN": "32246", "SCANS": "32246", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6922002000-34855de86463f6c54b4a"}, "peaks": [[83.012901, 40.0], [85.028603, 70.0], [87.007698, 24.0], [88.039398, 30.0], [89.017197, 34.0], [89.023399, 999.0], [90.026497, 63.0], [95.012299, 41.0], [101.0233, 770.0], [101.030998, 27.0], [102.026703, 75.0], [104.710297, 17.0], [113.023499, 402.0], [114.026703, 41.0], [119.033798, 225.0], [120.037003, 20.0], [131.033401, 48.0], [143.033798, 52.0], [149.044205, 17.0], [161.043793, 22.0], [179.054993, 24.0], [219.362595, 15.0], [225.155899, 16.0], [232.076996, 14.0], [239.237, 66.0], [240.240097, 19.0], [278.251587, 27.0], [280.263794, 158.0], [281.267487, 90.0], [290.247589, 29.0], [305.035095, 31.0], [308.258392, 52.0], [309.264404, 23.0], [346.037598, 17.0], [351.361908, 91.0], [352.365509, 90.0], [379.355896, 19.0], [380.359497, 28.0], [397.366699, 35.0], [398.371002, 43.0], [422.399689, 68.0], [423.402588, 104.0], [516.216125, 18.0], [612.644409, 18.0], [660.625183, 48.0], [661.517029, 19.0], [661.633179, 333.0], [679.644287, 81.0], [709.543884, 18.0], [812.764771, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 176.0588 Da; putative annotation: N/A; putative formula: C9H8N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "339.120000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_1:scan:543", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353786", "EXTRACTSCAN": "32247", "SCANS": "32247", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9635000000-b3bab8ff116d15f31b7d"}, "peaks": [[59.012901, 345.0], [71.012802, 197.0], [72.991997, 380.0], [73.028397, 208.0], [75.007896, 203.0], [81.033798, 106.0], [83.012901, 137.0], [85.028503, 463.0], [85.939499, 96.0], [87.007797, 195.0], [89.0233, 178.0], [90.927101, 101.0], [95.049202, 112.0], [97.028503, 107.0], [99.007797, 101.0], [99.044098, 120.0], [101.023102, 116.0], [112.039597, 178.0], [113.023399, 561.0], [123.044197, 150.0], [123.526299, 123.0], [124.039299, 185.0], [138.055801, 190.0], [149.336594, 115.0], [160.779205, 109.0], [163.061401, 114.0], [183.233902, 103.0], [189.090607, 105.0], [208.0979, 96.0], [220.9104, 562.0], [279.095215, 118.0], [295.127411, 201.0], [297.506805, 109.0], [303.151794, 138.0], [321.106598, 173.0], [323.278107, 122.0], [339.07251, 191.0], [339.111511, 999.0], [339.186615, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 334.2133 Da; putative annotation: N/A; putative formula: C14H31N4O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T44_Final:scan:12160", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353787", "EXTRACTSCAN": "32248", "SCANS": "32248", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06to-9430110000-6077d389802d27840f90"}, "peaks": [[51.756802, 104.0], [52.687599, 109.0], [53.150799, 91.0], [53.459301, 104.0], [59.0131, 557.0], [59.340401, 104.0], [61.987701, 148.0], [62.611099, 104.0], [63.3587, 121.0], [65.559898, 128.0], [71.013298, 429.0], [75.008301, 414.0], [77.857002, 109.0], [85.029297, 671.0], [87.0084, 159.0], [89.0242, 221.0], [91.912598, 137.0], [94.153999, 133.0], [99.008499, 151.0], [101.0243, 154.0], [103.003601, 171.0], [111.1558, 117.0], [112.985397, 178.0], [113.024498, 999.0], [117.019402, 122.0], [131.772507, 139.0], [138.214493, 138.0], [191.055298, 139.0], [208.617203, 130.0], [236.606796, 124.0], [267.072815, 185.0], [275.202087, 442.0], [293.212494, 494.0], [330.958588, 141.0], [335.221588, 148.0], [413.697693, 148.0], [465.825714, 172.0], [490.374207, 150.0], [499.303192, 142.0], [543.28009, 558.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 411.1955 Da; putative annotation: N/A; putative formula: C19H25N9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "560.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:4507", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353788", "EXTRACTSCAN": "32249", "SCANS": "32249", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2930100000-057e4904a5cffde9acd6"}, "peaks": [[59.012901, 87.0], [69.169197, 86.0], [71.013, 156.0], [74.788002, 68.0], [89.023201, 175.0], [93.900002, 75.0], [101.023499, 110.0], [113.023201, 92.0], [114.054802, 121.0], [117.061996, 72.0], [122.828003, 66.0], [128.034393, 999.0], [131.034195, 156.0], [136.039703, 151.0], [146.045395, 72.0], [184.070694, 82.0], [197.091293, 69.0], [234.515594, 75.0], [243.099899, 370.0], [258.620789, 75.0], [264.967712, 82.0], [285.417786, 77.0], [286.639801, 81.0], [431.196106, 182.0], [496.243591, 223.0], [560.236572, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (+)-6-Aminopenicillanic acid CollisionEnergy:102040 (delta mass: 98.0432 Da; putative annotation: N/A; putative formula: H2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:20230517_03_HETE_100:scan:554", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353789", "EXTRACTSCAN": "32250", "SCANS": "32250", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-4900000000-570915e36de28b7ef64e"}, "peaks": [[51.260101, 37.0], [55.292099, 35.0], [57.098598, 38.0], [59.013699, 183.0], [63.133202, 36.0], [64.973503, 36.0], [67.203903, 38.0], [67.940903, 32.0], [69.0345, 121.0], [73.029503, 85.0], [73.975304, 37.0], [81.034401, 723.0], [83.050003, 163.0], [87.0084, 47.0], [87.044899, 488.0], [92.169403, 34.0], [93.0345, 45.0], [95.050003, 142.0], [97.029099, 65.0], [109.065903, 144.0], [110.036797, 37.0], [111.044899, 339.0], [113.0242, 77.0], [115.039597, 36.0], [117.457603, 36.0], [119.050201, 93.0], [121.065804, 51.0], [123.045403, 43.0], [123.0812, 44.0], [125.0242, 871.0], [125.060501, 127.0], [130.103394, 44.0], [131.034805, 999.0], [137.060593, 968.0], [143.071198, 166.0], [155.071304, 51.0], [158.893097, 104.0], [161.097397, 48.0], [165.055893, 38.0], [169.050598, 104.0], [187.061096, 338.0], [189.0923, 55.0], [189.793793, 38.0], [202.723206, 37.0], [216.054794, 34.0], [263.513092, 36.0], [300.620789, 37.0], [303.990204, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 78.047 Da; putative annotation: N/A; putative formula: C6H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097017_n:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353790", "EXTRACTSCAN": "32251", "SCANS": "32251", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ldr-7913000000-2526ececa40c0f51b04c"}, "peaks": [[57.033001, 117.0], [59.012299, 575.0], [60.759102, 78.0], [62.812401, 71.0], [63.257801, 80.0], [63.285702, 75.0], [67.006302, 86.0], [71.012398, 86.0], [72.991402, 120.0], [73.027603, 81.0], [83.048798, 515.0], [85.027901, 352.0], [87.006897, 175.0], [87.043602, 350.0], [95.048599, 107.0], [97.027901, 191.0], [99.043503, 218.0], [101.059502, 165.0], [109.064102, 154.0], [111.043602, 110.0], [113.023003, 110.0], [113.058899, 120.0], [115.038399, 183.0], [123.043602, 196.0], [123.079803, 78.0], [125.059601, 196.0], [127.075203, 168.0], [129.054703, 98.0], [135.080597, 89.0], [137.059296, 254.0], [139.075195, 97.0], [141.229599, 86.0], [149.023499, 142.0], [153.018402, 142.0], [153.054398, 999.0], [155.069702, 103.0], [159.102005, 219.0], [165.090897, 150.0], [171.065506, 119.0], [200.403, 93.0], [251.025101, 145.0], [269.0336, 170.0], [297.137512, 98.0], [297.17099, 361.0], [315.109406, 174.0], [315.145691, 959.0], [315.181885, 439.0], [315.253113, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 156.0579 Da; putative annotation: N/A; putative formula: C11H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "513.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2350", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353791", "EXTRACTSCAN": "32252", "SCANS": "32252", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8900000000-f28e25f4db0b4b18fa23"}, "peaks": [[57.0336, 164.0], [59.012798, 494.0], [69.033699, 215.0], [71.012901, 172.0], [72.992104, 713.0], [73.028503, 999.0], [75.007896, 455.0], [81.033501, 259.0], [83.012901, 281.0], [83.049103, 179.0], [85.028603, 260.0], [87.007698, 525.0], [87.044098, 198.0], [95.049202, 235.0], [97.028503, 466.0], [99.007698, 362.0], [99.044296, 293.0], [101.023697, 326.0], [107.0494, 244.0], [109.028503, 202.0], [111.007896, 253.0], [111.044197, 313.0], [113.023598, 276.0], [113.059898, 207.0], [115.039101, 243.0], [115.919998, 179.0], [116.927597, 180.0], [121.0653, 216.0], [123.0439, 403.0], [125.023804, 245.0], [125.059898, 176.0], [127.039101, 201.0], [129.0186, 193.0], [135.044296, 205.0], [135.080704, 200.0], [137.059906, 361.0], [139.038895, 267.0], [147.044098, 163.0], [149.060394, 211.0], [151.039902, 199.0], [153.054993, 205.0], [161.059601, 167.0], [163.075897, 217.0], [165.055206, 195.0], [173.060501, 171.0], [175.075897, 210.0], [179.070801, 180.0], [217.086105, 168.0], [317.102692, 173.0], [513.183228, 601.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 206.167 Da; putative annotation: N/A; putative formula: C14H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "369.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:09_AA_ester_V70_F2:scan:2344", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353792", "EXTRACTSCAN": "32253", "SCANS": "32253", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-5900000000-4236bdb835cbc710fd54"}, "peaks": [[57.0345, 193.0], [58.005901, 83.0], [59.013802, 999.0], [60.017101, 150.0], [69.034599, 153.0], [71.013802, 315.0], [73.029503, 135.0], [83.050201, 196.0], [84.021599, 193.0], [85.029404, 156.0], [97.029404, 255.0], [109.065804, 492.0], [110.069199, 265.0], [111.045197, 105.0], [111.081497, 229.0], [112.084999, 109.0], [113.060799, 329.0], [114.064201, 141.0], [115.040001, 784.0], [116.043404, 284.0], [119.086601, 320.0], [120.089996, 225.0], [121.065903, 89.0], [127.0765, 86.0], [137.097107, 97.0], [139.076401, 138.0], [140.079895, 82.0], [145.050797, 84.0], [153.055695, 86.0], [155.071396, 462.0], [156.074799, 306.0], [173.081696, 101.0], [181.087097, 97.0], [182.090607, 91.0], [352.2211, 328.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 949.3715 Da; putative annotation: N/A; putative formula: C46H59N7O11S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1142.410000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:230926_NEG_B3:scan:196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353793", "EXTRACTSCAN": "32254", "SCANS": "32254", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0iki-7920001000-0fffaf34631c85b3093b"}, "peaks": [[69.316002, 146.0], [71.014198, 411.0], [72.993698, 178.0], [73.0298, 177.0], [78.959099, 211.0], [85.029999, 373.0], [87.009201, 291.0], [89.024803, 200.0], [100.041199, 227.0], [101.024803, 346.0], [113.024597, 999.0], [154.052597, 285.0], [161.046799, 163.0], [175.027695, 165.0], [227.082001, 165.0], [228.804306, 136.0], [252.797501, 142.0], [266.104187, 166.0], [561.069885, 189.0], [661.227112, 279.0], [722.66571, 172.0], [1117.557251, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Kanamycin A (delta mass: 86.0307 Da; putative annotation: N/A; putative formula: C3H6N2O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.261000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_2_neg:scan:3075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353794", "EXTRACTSCAN": "32255", "SCANS": "32255", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9340010000-eb9647999be28491b4c1"}, "peaks": [[57.0345, 27.0], [59.013901, 999.0], [67.050598, 15.0], [68.995598, 18.0], [71.013901, 232.0], [73.029503, 132.0], [83.013802, 40.0], [85.029503, 73.0], [89.024498, 100.0], [91.461197, 55.0], [93.034698, 13.0], [95.013901, 21.0], [100.902702, 10.0], [101.024399, 136.0], [113.024597, 105.0], [119.035202, 45.0], [119.050301, 204.0], [131.035706, 10.0], [137.061096, 32.0], [143.034607, 10.0], [146.037201, 12.0], [161.045502, 22.0], [165.055695, 12.0], [165.127899, 17.0], [179.056793, 19.0], [179.071594, 20.0], [189.129105, 18.0], [206.522903, 10.0], [207.139801, 58.0], [209.1185, 70.0], [225.149994, 93.0], [227.129196, 383.0], [269.139313, 18.0], [281.103302, 80.0], [287.152008, 12.0], [299.113007, 57.0], [326.191315, 12.0], [361.295197, 60.0], [523.345886, 72.0], [551.250305, 61.0], [565.3349, 11.0], [569.258484, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (3Z,5E)-4-hydroxy-6-(4-hydroxyphenyl)hexa-3,5-dien-2-one (delta mass: 492.1506 Da; putative annotation: N/A; putative formula: C22H20N8O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "695.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E3_GE3_01_8226:scan:316", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353795", "EXTRACTSCAN": "32256", "SCANS": "32256", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-0901006000-dbb8ae60953eb970a5db"}, "peaks": [[113.027298, 33.0], [114.042, 49.0], [117.034401, 22.0], [119.050697, 428.0], [119.927597, 28.0], [145.0289, 880.0], [147.094299, 11.0], [148.703705, 32.0], [152.396896, 16.0], [162.030396, 20.0], [163.039703, 999.0], [181.0616, 79.0], [201.091904, 27.0], [205.056, 31.0], [233.084793, 22.0], [247.073502, 61.0], [249.066895, 58.0], [250.117096, 18.0], [291.085999, 67.0], [307.073212, 31.0], [309.093109, 38.0], [323.079315, 26.0], [323.413513, 39.0], [342.979187, 44.0], [377.127289, 121.0], [419.129211, 103.0], [473.159485, 39.0], [491.151703, 59.0], [634.049011, 34.0], [635.195312, 759.0], [636.194275, 14.0], [636.621521, 13.0], [637.513489, 26.0], [653.212585, 231.0], [693.732117, 12.0], [694.108887, 16.0], [695.21582, 797.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 945.8712 Da; putative annotation: N/A; putative formula: C57H107N11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1124.930000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:531_SPC-WM_n:scan:8871", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353796", "EXTRACTSCAN": "32257", "SCANS": "32257", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-4892002000-deee02e22f899a2d22b1"}, "peaks": [[83.013199, 517.0], [85.028397, 128.0], [89.023399, 472.0], [97.436203, 82.0], [101.023697, 527.0], [113.023598, 999.0], [114.005699, 71.0], [119.033501, 142.0], [125.023499, 96.0], [129.374405, 81.0], [143.034302, 174.0], [161.044205, 134.0], [248.440308, 90.0], [255.232498, 459.0], [269.249115, 294.0], [280.265991, 115.0], [281.248901, 358.0], [282.252014, 110.0], [283.263885, 717.0], [297.280212, 216.0], [305.043304, 335.0], [345.744385, 82.0], [355.270294, 88.0], [377.244385, 106.0], [394.369812, 96.0], [632.602417, 382.0], [660.628601, 271.0], [930.36908, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 577.4698 Da; putative annotation: N/A; putative formula: C35H63NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "758.542000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096973_n:scan:2918", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353797", "EXTRACTSCAN": "32258", "SCANS": "32258", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9300000000-c59999fa001b8d659fde"}, "peaks": [[58.948002, 75.0], [59.012402, 386.0], [59.681198, 71.0], [71.012299, 192.0], [71.377403, 76.0], [74.023201, 999.0], [81.738098, 83.0], [86.156998, 97.0], [89.022697, 456.0], [90.609596, 69.0], [91.284698, 77.0], [97.951202, 77.0], [101.022797, 291.0], [113.0233, 152.0], [119.033302, 246.0], [121.333504, 81.0], [121.999901, 97.0], [122.671097, 103.0], [133.986603, 84.0], [163.062698, 93.0], [225.221298, 94.0], [302.748505, 93.0], [656.285828, 97.0], [758.526489, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 149.025 Da; putative annotation: N/A; putative formula: C5H4N5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "326.065000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:367", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353798", "EXTRACTSCAN": "32259", "SCANS": "32259", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002k-9200000000-dc82ade72eb997c5edc3"}, "peaks": [[55.018002, 97.0], [57.0336, 42.0], [58.028999, 197.0], [59.013, 238.0], [69.033997, 24.0], [71.0131, 276.0], [72.992401, 98.0], [73.028801, 22.0], [74.005997, 24.0], [75.008102, 220.0], [78.958504, 662.0], [79.956902, 305.0], [80.050003, 27.0], [81.033997, 34.0], [83.013199, 65.0], [85.0289, 109.0], [87.008301, 723.0], [88.011299, 20.0], [92.082199, 47.0], [94.029297, 27.0], [96.045097, 71.0], [96.959801, 999.0], [96.969101, 170.0], [98.060997, 23.0], [98.955704, 26.0], [105.018997, 38.0], [108.045197, 32.0], [109.029297, 78.0], [110.061203, 32.0], [112.040398, 27.0], [112.052101, 58.0], [113.024696, 22.0], [122.061302, 21.0], [126.056, 22.0], [132.439301, 19.0], [135.029999, 123.0], [138.056, 31.0], [142.050995, 42.0], [149.045395, 297.0], [168.066696, 41.0], [177.040405, 136.0], [179.056595, 40.0], [181.142502, 24.0], [191.0569, 86.0], [209.104996, 27.0], [219.565598, 18.0], [220.339096, 17.0], [225.135101, 19.0], [227.113602, 28.0], [290.087708, 228.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"FRUCTOSE 1,6-BIPHOSPHATE\"\" (delta mass: 483.164 Da; putative annotation: N/A; putative formula: C24H25N3O8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "822.153000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1301:DKFZ_Haikum_Pooled_QC_neg_1:scan:2090", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353799", "EXTRACTSCAN": "32260", "SCANS": "32260", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00fr-6139000000-d946ec6dc8b84886910c"}, "peaks": [[69.782402, 13.0], [78.958504, 576.0], [96.9636, 15.0], [96.969299, 320.0], [111.019402, 42.0], [130.256805, 13.0], [138.248505, 13.0], [145.742996, 12.0], [150.979797, 21.0], [158.924698, 73.0], [162.924301, 14.0], [176.935806, 14.0], [183.703796, 11.0], [211.000702, 89.0], [211.705597, 13.0], [241.011002, 202.0], [272.957489, 78.0], [274.680511, 15.0], [280.022186, 51.0], [305.01709, 31.0], [320.620087, 15.0], [320.978088, 67.0], [323.02829, 999.0], [341.307098, 15.0], [384.983795, 107.0], [385.640991, 12.0], [402.996796, 18.0], [657.638489, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 202.064 Da; putative annotation: N/A; putative formula: C5H10N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_1:scan:660", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353800", "EXTRACTSCAN": "32261", "SCANS": "32261", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-9311300000-dcbdb1b43b896b4ac7b5"}, "peaks": [[50.527302, 159.0], [59.0131, 441.0], [71.013, 318.0], [72.992203, 274.0], [73.028397, 330.0], [75.007896, 210.0], [77.274101, 144.0], [78.985298, 161.0], [80.964401, 257.0], [83.013, 195.0], [85.028503, 407.0], [87.008003, 373.0], [89.023499, 176.0], [92.920799, 143.0], [93.262299, 157.0], [95.989098, 175.0], [101.023399, 159.0], [102.032898, 146.0], [106.064796, 159.0], [111.045097, 203.0], [113.0243, 218.0], [125.023903, 215.0], [135.080795, 192.0], [159.083298, 177.0], [165.054199, 160.0], [219.068298, 175.0], [225.530304, 378.0], [235.096695, 179.0], [307.119904, 196.0], [369.117706, 325.0], [369.162415, 199.0], [413.099396, 565.0], [413.158508, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 202.0998 Da; putative annotation: N/A; putative formula: C6H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "571.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_14:scan:2257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353801", "EXTRACTSCAN": "32262", "SCANS": "32262", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9810010000-3077fc1a9afbddae4d22"}, "peaks": [[57.0336, 122.0], [59.012901, 217.0], [68.997398, 123.0], [71.012802, 195.0], [72.992203, 340.0], [73.028603, 604.0], [75.007896, 125.0], [79.956398, 560.0], [80.964203, 999.0], [83.012901, 142.0], [83.049301, 126.0], [85.028397, 215.0], [87.007797, 277.0], [95.012604, 127.0], [97.028503, 233.0], [99.007698, 250.0], [99.0439, 169.0], [101.023499, 157.0], [107.049004, 138.0], [109.028397, 168.0], [111.008102, 151.0], [111.044296, 170.0], [113.023399, 174.0], [113.060402, 162.0], [116.927902, 216.0], [121.065002, 197.0], [123.044098, 217.0], [125.023598, 211.0], [125.059799, 148.0], [129.018402, 145.0], [135.0448, 131.0], [139.039505, 211.0], [149.060104, 176.0], [151.0755, 163.0], [153.055405, 152.0], [155.033905, 115.0], [161.060196, 118.0], [165.055206, 140.0], [167.034897, 171.0], [175.076096, 153.0], [177.055603, 141.0], [179.070999, 185.0], [181.050293, 113.0], [195.066193, 114.0], [201.092896, 127.0], [215.071106, 113.0], [219.065002, 119.0], [225.921799, 124.0], [233.119797, 114.0], [571.148682, 662.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Deoxy-D-glycero-D-galacto-2-nonulosonic acid (delta mass: 160.0891 Da; putative annotation: N/A; putative formula: C11H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "427.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_10_NEG:scan:1623", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353802", "EXTRACTSCAN": "32263", "SCANS": "32263", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0551-9500000000-3c99b721b9df9265f7e4"}, "peaks": [[52.689201, 114.0], [56.9104, 106.0], [57.0336, 478.0], [59.012798, 696.0], [68.116898, 102.0], [69.033501, 140.0], [71.012901, 205.0], [72.992104, 175.0], [73.028397, 213.0], [78.9179, 126.0], [79.516602, 104.0], [83.049103, 197.0], [85.028603, 221.0], [87.007698, 999.0], [87.044098, 116.0], [92.989304, 127.0], [97.028198, 271.0], [97.064796, 279.0], [99.043999, 389.0], [103.5868, 115.0], [109.065002, 166.0], [111.007896, 139.0], [111.044502, 200.0], [113.023697, 143.0], [113.059601, 240.0], [123.080002, 241.0], [125.0597, 163.0], [127.039299, 349.0], [135.079895, 127.0], [137.059799, 200.0], [139.075394, 312.0], [143.070099, 267.0], [151.075195, 114.0], [153.053802, 150.0], [167.071106, 117.0], [177.092499, 141.0], [220.481796, 504.0], [323.604187, 114.0], [427.197113, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose (delta mass: 188.1926 Da; putative annotation: N/A; putative formula: C15H24O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "529.302000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T33_Final:scan:13061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353803", "EXTRACTSCAN": "32264", "SCANS": "32264", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9460010000-ce48b4a4c69fa09ae1a4"}, "peaks": [[51.073002, 66.0], [51.312302, 60.0], [59.013199, 294.0], [71.013397, 332.0], [75.0084, 325.0], [81.959396, 77.0], [85.029198, 390.0], [87.0084, 124.0], [89.0242, 176.0], [91.913498, 193.0], [92.386299, 88.0], [95.013901, 157.0], [99.008698, 128.0], [110.142403, 80.0], [113.024597, 647.0], [130.943695, 73.0], [141.736893, 86.0], [146.9384, 96.0], [159.899902, 89.0], [166.646698, 89.0], [189.414902, 89.0], [205.194, 88.0], [249.061401, 223.0], [267.072388, 170.0], [279.233002, 999.0], [280.236389, 285.0], [294.987915, 104.0], [352.29599, 94.0], [379.441193, 109.0], [402.757507, 96.0], [478.548309, 95.0], [529.30188, 296.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 148.0377 Da; putative annotation: N/A; putative formula: C6H12S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:4591", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353804", "EXTRACTSCAN": "32265", "SCANS": "32265", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9511000000-8a319874928b404425ed"}, "peaks": [[51.022099, 171.0], [57.029701, 400.0], [59.011101, 400.0], [60.747799, 171.0], [60.991199, 171.0], [61.986301, 171.0], [67.014801, 171.0], [71.0131, 599.0], [72.8918, 171.0], [75.006699, 171.0], [83.010101, 200.0], [85.027397, 999.0], [85.998199, 171.0], [87.009903, 171.0], [89.024498, 171.0], [95.0121, 599.0], [101.024902, 200.0], [113.023598, 999.0], [143.037399, 171.0], [154.941803, 171.0], [165.035507, 171.0], [180.108002, 171.0], [181.072998, 171.0], [183.010895, 400.0], [190.949097, 171.0], [194.102203, 171.0], [203.073196, 171.0], [224.046097, 171.0], [232.921097, 200.0], [293.198212, 171.0], [311.169495, 799.0], [311.303406, 200.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 161.0701 Da; putative annotation: N/A; putative formula: C7H7N5)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:QC01_neg-milk:scan:1582", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353805", "EXTRACTSCAN": "32266", "SCANS": "32266", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-7910000000-478f3191c0169483b29e"}, "peaks": [[41.999901, 172.0], [42.5756, 147.0], [55.018101, 147.0], [56.011799, 147.0], [59.012798, 516.0], [60.860199, 147.0], [61.985901, 344.0], [71.050499, 147.0], [73.029404, 688.0], [73.316704, 147.0], [74.026001, 147.0], [82.031799, 147.0], [83.011002, 344.0], [87.0056, 147.0], [96.021202, 147.0], [100.038101, 860.0], [101.021698, 999.0], [101.7136, 147.0], [103.038902, 147.0], [109.030998, 147.0], [113.024696, 344.0], [118.030296, 147.0], [125.093803, 147.0], [142.0504, 172.0], [146.034302, 147.0], [146.751907, 147.0], [154.045303, 147.0], [160.059601, 147.0], [164.901596, 147.0], [187.013397, 147.0], [190.977905, 147.0], [193.018707, 147.0], [202.992798, 147.0], [233.154694, 147.0], [234.052597, 147.0], [255.988495, 147.0], [259.118988, 147.0], [260.063202, 147.0], [322.195801, 344.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 349.1746 Da; putative annotation: N/A; putative formula: C16H31NO3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.241000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S71_neg_1:scan:827", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353806", "EXTRACTSCAN": "32267", "SCANS": "32267", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uxr-3920000000-a68a219f4eb60c7b70de"}, "peaks": [[51.175301, 53.0], [57.924599, 47.0], [57.937901, 45.0], [59.012901, 471.0], [71.013, 126.0], [83.012802, 64.0], [89.023499, 207.0], [89.889198, 67.0], [100.039497, 932.0], [101.023598, 555.0], [101.966904, 52.0], [119.034103, 999.0], [142.050293, 104.0], [182.118698, 161.0], [191.056702, 133.0], [197.286102, 52.0], [200.129196, 507.0], [220.082199, 149.0], [220.206696, 83.0], [220.230896, 105.0], [255.312698, 44.0], [349.774689, 52.0], [402.753601, 50.0], [412.145203, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 712.088 Da; putative annotation: N/A; putative formula: C42H32O-1S6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.133000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SPC-WM_n:scan:6695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353807", "EXTRACTSCAN": "32268", "SCANS": "32268", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f7a-6911003000-dea61b9dd7b991618364"}, "peaks": [[83.013, 34.0], [85.029099, 45.0], [89.023598, 999.0], [89.029999, 43.0], [101.023598, 765.0], [101.070702, 30.0], [113.023697, 404.0], [119.034103, 212.0], [131.034607, 70.0], [143.034607, 88.0], [149.045303, 35.0], [239.238907, 50.0], [280.264587, 169.0], [305.049286, 101.0], [308.262299, 34.0], [337.348297, 100.0], [383.353912, 60.0], [408.386292, 79.0], [464.866302, 39.0], [509.583588, 36.0], [646.61322, 419.0], [647.623474, 132.0], [664.622314, 68.0], [681.497192, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Acetylpyrrole (delta mass: 60.0205 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "168.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S75_neg_2:scan:921", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353808", "EXTRACTSCAN": "32269", "SCANS": "32269", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-1900000000-68f32f54f99b62581f72"}, "peaks": [[58.028801, 199.0], [59.012798, 98.0], [80.0495, 286.0], [110.024101, 79.0], [124.039703, 576.0], [124.075699, 194.0], [125.060097, 112.0], [126.055099, 202.0], [139.026703, 257.0], [168.030106, 154.0], [168.065796, 999.0], [168.084198, 157.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 651.1888 Da; putative annotation: N/A; putative formula: C32H33N3O10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "812.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:6767", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353809", "EXTRACTSCAN": "32270", "SCANS": "32270", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-6912002000-6322e8efe37db8b49c1a"}, "peaks": [[78.958199, 30.0], [83.012802, 35.0], [85.028801, 56.0], [87.007401, 37.0], [88.039398, 21.0], [89.023499, 999.0], [89.0299, 32.0], [89.3741, 16.0], [95.012802, 52.0], [96.2565, 17.0], [101.023399, 738.0], [101.031097, 34.0], [113.023499, 373.0], [113.031799, 32.0], [119.033997, 196.0], [123.253998, 15.0], [131.034302, 48.0], [140.963394, 15.0], [143.033905, 57.0], [149.044006, 31.0], [149.397705, 18.0], [168.041702, 106.0], [179.055496, 33.0], [239.237198, 55.0], [278.248993, 38.0], [280.264008, 233.0], [290.246796, 19.0], [305.038391, 45.0], [308.258301, 53.0], [323.33139, 147.0], [351.326111, 32.0], [353.343994, 20.0], [368.356293, 19.0], [369.336792, 78.0], [394.367889, 147.0], [422.368805, 21.0], [545.598206, 20.0], [632.597778, 376.0], [648.309082, 20.0], [650.607971, 80.0], [777.624512, 19.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 663.5183 Da; putative annotation: N/A; putative formula: C38H69N3O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.564000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:6178", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353810", "EXTRACTSCAN": "32271", "SCANS": "32271", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6922002000-84d61ebeab96eba4992e"}, "peaks": [[83.013298, 32.0], [85.028702, 71.0], [87.007896, 29.0], [88.039597, 36.0], [89.017097, 17.0], [89.023598, 999.0], [95.013199, 62.0], [101.0177, 10.0], [101.023598, 848.0], [113.023598, 388.0], [119.034203, 233.0], [125.023903, 11.0], [131.034302, 43.0], [143.034302, 63.0], [149.045197, 25.0], [161.0448, 34.0], [179.055496, 39.0], [215.718903, 15.0], [215.739807, 16.0], [237.223602, 10.0], [239.237701, 98.0], [262.254303, 12.0], [269.250305, 13.0], [278.248413, 19.0], [280.264404, 263.0], [290.249115, 36.0], [298.274994, 12.0], [305.0271, 12.0], [308.260498, 61.0], [335.332397, 186.0], [363.327698, 46.0], [365.343903, 44.0], [381.337891, 81.0], [406.368713, 159.0], [434.36261, 14.0], [614.58197, 10.0], [616.606018, 23.0], [626.586914, 20.0], [644.598083, 372.0], [662.609802, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 665.1819 Da; putative annotation: N/A; putative formula: C20H39N7O12S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "826.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:6878", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353811", "EXTRACTSCAN": "32272", "SCANS": "32272", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7912002000-30a1428db348eff966db"}, "peaks": [[83.012901, 36.0], [85.028397, 48.0], [87.007698, 24.0], [88.039597, 25.0], [89.023598, 999.0], [89.029999, 27.0], [95.012604, 39.0], [101.016502, 38.0], [101.023598, 670.0], [104.719597, 17.0], [106.475197, 19.0], [113.015701, 18.0], [113.023697, 345.0], [119.033997, 173.0], [131.033997, 42.0], [143.033997, 56.0], [149.044907, 20.0], [161.0448, 35.0], [168.042404, 48.0], [179.055298, 41.0], [239.237503, 66.0], [280.264709, 181.0], [283.361298, 20.0], [290.249115, 27.0], [305.0401, 62.0], [308.259491, 50.0], [337.347504, 152.0], [365.341797, 47.0], [367.3573, 29.0], [382.370392, 20.0], [383.350189, 71.0], [408.382812, 132.0], [646.614807, 371.0], [664.620117, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-bromo-1H-indole-2-carboxylate (delta mass: 173.056 Da; putative annotation: N/A; putative formula: C5H3N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "425.023000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL6_neg-rf:scan:755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353812", "EXTRACTSCAN": "32273", "SCANS": "32273", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9446200000-0310bcc5a59f0bba6eb5"}, "peaks": [[61.985199, 65.0], [78.912498, 999.0], [79.948402, 65.0], [80.913803, 327.0], [84.007301, 65.0], [96.958397, 261.0], [118.985199, 65.0], [147.040497, 65.0], [153.015305, 131.0], [163.8918, 56.0], [169.001205, 56.0], [170.022202, 56.0], [171.097794, 65.0], [179.007401, 56.0], [184.811295, 56.0], [185.050201, 56.0], [190.067795, 56.0], [191.045593, 56.0], [197.993896, 56.0], [198.793701, 65.0], [199.293304, 56.0], [200.788101, 65.0], [202.010696, 56.0], [205.054306, 65.0], [209.074707, 56.0], [211.142395, 65.0], [216.059601, 56.0], [217.058502, 56.0], [223.066895, 65.0], [269.058899, 65.0], [271.054413, 65.0], [277.101288, 65.0], [283.0755, 65.0], [285.058105, 65.0], [297.154694, 65.0], [301.087494, 65.0], [315.063293, 65.0], [323.08139, 65.0], [329.093506, 65.0], [345.100891, 327.0], [351.321503, 65.0], [365.343689, 65.0], [380.975006, 131.0], [381.200012, 131.0], [383.346008, 131.0], [389.174011, 131.0], [407.151489, 65.0], [409.164612, 65.0], [425.102997, 261.0], [425.247894, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Maltotetraose (delta mass: 56.1501 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.365000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T11_Final:scan:13108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353813", "EXTRACTSCAN": "32274", "SCANS": "32274", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-9782000000-1e5e988685cc7cb6c2ae"}, "peaks": [[55.550499, 61.0], [55.6689, 62.0], [57.463402, 68.0], [59.013199, 403.0], [63.2621, 65.0], [67.809303, 71.0], [71.013199, 276.0], [73.147697, 70.0], [85.029099, 108.0], [87.008301, 115.0], [89.024002, 530.0], [92.480698, 78.0], [95.210602, 73.0], [101.024101, 398.0], [112.985802, 109.0], [113.024498, 270.0], [118.6409, 82.0], [119.035004, 129.0], [122.617699, 99.0], [125.0243, 228.0], [129.781403, 80.0], [132.3815, 88.0], [143.034897, 94.0], [185.275101, 79.0], [208.587204, 89.0], [226.299896, 91.0], [235.082397, 98.0], [255.233307, 196.0], [257.371094, 81.0], [261.363403, 82.0], [277.216797, 999.0], [278.22049, 167.0], [315.816193, 81.0], [320.789093, 83.0], [333.004303, 94.0], [395.002106, 93.0], [397.134613, 265.0], [557.50293, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 64.0472 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_088:scan:3624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353814", "EXTRACTSCAN": "32275", "SCANS": "32275", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9400000000-e31691d6171c03b88a21"}, "peaks": [[57.033401, 597.0], [59.012699, 999.0], [63.046501, 159.0], [69.033203, 210.0], [71.049004, 206.0], [72.991501, 268.0], [73.028099, 371.0], [83.048897, 204.0], [87.007301, 444.0], [96.958702, 265.0], [99.044296, 172.0], [109.064201, 297.0], [126.9021, 261.0], [135.081207, 222.0], [139.077103, 214.0], [149.0952, 277.0], [153.088303, 193.0], [161.093704, 177.0], [179.105896, 253.0], [245.146103, 197.0], [275.200989, 229.0], [319.195099, 183.0], [363.212708, 208.0], [407.190704, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 436.1948 Da; putative annotation: N/A; putative formula: C24H30N4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "647.277000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095801:Small intestinal liquid (negative ionization mode):scan:2723", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353815", "EXTRACTSCAN": "32276", "SCANS": "32276", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8600349000-e10adb886c0124c539a2"}, "peaks": [[55.017502, 72.0], [65.669296, 32.0], [71.012604, 172.0], [71.589104, 38.0], [71.921097, 52.0], [75.007599, 37.0], [83.012199, 84.0], [89.023201, 56.0], [96.914001, 131.0], [97.028099, 95.0], [99.0075, 281.0], [113.023102, 67.0], [116.927597, 78.0], [117.927101, 44.0], [125.023399, 44.0], [139.038696, 37.0], [142.026199, 84.0], [157.049805, 368.0], [199.300095, 43.0], [205.702805, 41.0], [227.382706, 44.0], [305.123688, 72.0], [453.198395, 77.0], [495.208801, 278.0], [509.223785, 333.0], [523.23938, 54.0], [569.242371, 87.0], [601.267273, 66.0], [647.277283, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 95.0379 Da; putative annotation: N/A; putative formula: C5H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC01_Hilic_neg:scan:1378", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353816", "EXTRACTSCAN": "32277", "SCANS": "32277", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9430000000-b3fe1404a32828fab616"}, "peaks": [[61.987999, 30.0], [70.031403, 42.0], [71.016098, 142.0], [79.958199, 208.0], [83.023102, 11.0], [84.0214, 12.0], [84.043297, 35.0], [85.030602, 46.0], [87.008797, 70.0], [89.0243, 999.0], [99.010101, 112.0], [99.0317, 37.0], [100.040901, 232.0], [101.022202, 50.0], [112.040901, 66.0], [121.001999, 41.0], [126.059502, 14.0], [130.088196, 86.0], [132.039597, 72.0], [134.037201, 44.0], [136.0457, 15.0], [140.032806, 45.0], [140.045197, 59.0], [154.052094, 62.0], [159.885895, 79.0], [182.055496, 17.0], [187.0634, 69.0], [202.067398, 178.0], [232.076706, 115.0], [232.092804, 86.0], [274.054596, 42.0], [274.089508, 42.0], [274.10321, 62.0], [274.1604, 166.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 61.9798 Da; putative annotation: N/A; putative formula: C4H-2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_1_C18neg:scan:1798", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353817", "EXTRACTSCAN": "32278", "SCANS": "32278", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9800000000-d8b535ad3a94dc85bfb4"}, "peaks": [[50.0452, 120.0], [59.012501, 762.0], [61.338799, 162.0], [71.012398, 215.0], [72.9916, 160.0], [78.977699, 128.0], [82.580399, 132.0], [85.028099, 291.0], [101.022903, 261.0], [128.158295, 132.0], [131.0336, 193.0], [166.918701, 152.0], [191.4077, 147.0], [193.050095, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 689.6306 Da; putative annotation: N/A; putative formula: C40H79N7O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.676000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SFG-WM_n:scan:6338", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353818", "EXTRACTSCAN": "32279", "SCANS": "32279", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5921101000-6b2aec1fbdecb8253206"}, "peaks": [[78.957703, 56.0], [83.012604, 37.0], [85.028397, 75.0], [87.0075, 48.0], [89.023399, 999.0], [101.016296, 51.0], [101.023399, 821.0], [113.023499, 442.0], [119.033798, 222.0], [131.0336, 51.0], [143.034195, 40.0], [166.780594, 28.0], [168.042007, 187.0], [179.055405, 43.0], [214.540207, 31.0], [237.221497, 42.0], [239.236801, 34.0], [278.247711, 122.0], [280.264191, 197.0], [305.036896, 91.0], [334.281494, 49.0], [335.291901, 64.0], [361.345703, 78.0], [363.363312, 79.0], [391.359802, 34.0], [403.259003, 63.0], [409.360199, 36.0], [432.384094, 77.0], [434.397186, 40.0], [439.751709, 31.0], [670.609924, 305.0], [688.619507, 91.0], [798.655518, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 692.7166 Da; putative annotation: N/A; putative formula: C45H92N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.762000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:851_SPC-WM_n:scan:6880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353819", "EXTRACTSCAN": "32280", "SCANS": "32280", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6921102000-d93cb77b3dc3055eeac8"}, "peaks": [[76.908699, 35.0], [83.0131, 45.0], [85.028503, 104.0], [87.007896, 58.0], [89.023598, 999.0], [90.026901, 56.0], [101.023598, 834.0], [102.026802, 70.0], [113.023697, 345.0], [114.026703, 46.0], [119.034401, 210.0], [119.042702, 48.0], [122.4851, 42.0], [143.0345, 57.0], [146.242493, 35.0], [215.740997, 73.0], [239.237701, 80.0], [280.263702, 168.0], [281.268585, 99.0], [305.032104, 39.0], [306.290985, 35.0], [363.36261, 99.0], [364.366486, 113.0], [434.403595, 81.0], [435.4021, 89.0], [460.824188, 38.0], [672.630615, 48.0], [673.633423, 326.0], [691.63739, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 43.0156 Da; putative annotation: N/A; putative formula: HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "189.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Q:scan:774", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353820", "EXTRACTSCAN": "32281", "SCANS": "32281", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-0900000000-6f7e0d2dd9468cc9e82f"}, "peaks": [[79.956902, 23.0], [92.050003, 20.0], [99.081299, 136.0], [100.9534, 22.0], [107.050102, 20.0], [108.053596, 14.0], [109.029404, 141.0], [110.032997, 11.0], [116.050499, 29.0], [118.066101, 163.0], [118.994904, 19.0], [127.076401, 132.0], [128.050507, 153.0], [129.055695, 334.0], [130.058701, 19.0], [131.037598, 149.0], [144.045395, 999.0], [145.086899, 22.0], [146.061005, 160.0], [171.066299, 31.0], [172.040298, 56.0], [188.9841, 45.0], [189.001205, 33.0], [189.076797, 194.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 148.089 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_D5:scan:842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353821", "EXTRACTSCAN": "32282", "SCANS": "32282", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052g-9334000000-ab1d5a13e2b475653f43"}, "peaks": [[50.3969, 74.0], [57.034, 176.0], [59.013302, 999.0], [68.444702, 88.0], [71.013603, 149.0], [73.029099, 141.0], [83.050003, 161.0], [85.029198, 254.0], [91.865303, 98.0], [95.050301, 111.0], [97.028999, 183.0], [99.045197, 160.0], [109.065903, 150.0], [115.0401, 159.0], [125.097198, 125.0], [137.062103, 113.0], [139.039795, 88.0], [154.997803, 92.0], [165.092804, 94.0], [169.087708, 133.0], [209.119598, 118.0], [221.290207, 97.0], [253.180801, 118.0], [297.112793, 177.0], [297.171387, 435.0], [341.103302, 202.0], [341.161102, 888.0], [341.199188, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 914.3771 Da; putative annotation: N/A; putative formula: C48H58N4O12S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1075.420000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083473:NIH_NP_neg_Plate_14:scan:2925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353822", "EXTRACTSCAN": "32283", "SCANS": "32283", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9300000000-eec465a11515383433ff"}, "peaks": [[59.012402, 43.0], [71.012398, 106.0], [73.028, 15.0], [81.033203, 11.0], [83.012398, 39.0], [85.028099, 25.0], [87.007599, 28.0], [89.023003, 79.0], [97.028198, 18.0], [99.043701, 999.0], [101.022797, 88.0], [113.023102, 121.0], [113.059402, 16.0], [119.033501, 32.0], [125.023102, 135.0], [141.054306, 13.0], [143.0336, 58.0], [161.044205, 42.0], [167.033905, 15.0], [179.054901, 45.0], [191.0336, 11.0], [203.055893, 32.0], [221.065308, 12.0], [245.067307, 14.0], [287.078094, 15.0], [305.087006, 26.0], [467.139008, 14.0], [937.291199, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 124.0165 Da; putative annotation: N/A; putative formula: C6H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:1705", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353823", "EXTRACTSCAN": "32284", "SCANS": "32284", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9700000000-cf6c23e08baa2a26c0df"}, "peaks": [[53.949402, 96.0], [57.266602, 100.0], [59.012402, 469.0], [71.012398, 363.0], [73.085999, 103.0], [73.266701, 98.0], [75.007202, 256.0], [75.444504, 123.0], [77.245201, 98.0], [81.774803, 102.0], [84.063202, 105.0], [85.027901, 477.0], [87.007301, 224.0], [89.022903, 133.0], [95.012299, 151.0], [99.007004, 200.0], [113.022797, 275.0], [117.0177, 155.0], [123.0075, 194.0], [124.015297, 589.0], [139.038605, 999.0], [140.210693, 110.0], [145.401794, 110.0], [194.685303, 146.0], [208.848907, 118.0], [235.059998, 109.0], [315.071106, 205.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 652.1794 Da; putative annotation: N/A; putative formula: C26H40N2O11S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "813.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:732_SPC-WM_n:scan:6571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353824", "EXTRACTSCAN": "32285", "SCANS": "32285", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-6922002000-9d96fd670f12b067d3ab"}, "peaks": [[78.958298, 29.0], [83.013199, 46.0], [85.028801, 61.0], [87.007698, 33.0], [88.039597, 42.0], [89.023697, 999.0], [90.026901, 40.0], [95.012901, 58.0], [101.023598, 783.0], [101.034698, 13.0], [102.0271, 40.0], [113.023697, 386.0], [113.032799, 11.0], [114.026802, 18.0], [119.034203, 216.0], [131.034805, 44.0], [143.034302, 64.0], [149.045105, 24.0], [161.044998, 27.0], [168.042206, 55.0], [179.055801, 22.0], [239.238297, 65.0], [240.240997, 15.0], [266.249695, 14.0], [278.249512, 13.0], [280.264496, 217.0], [281.268188, 55.0], [290.248505, 11.0], [305.045288, 22.0], [308.259705, 53.0], [309.263306, 14.0], [323.331909, 139.0], [324.335114, 36.0], [351.327606, 30.0], [353.343506, 27.0], [368.351807, 10.0], [369.338806, 50.0], [370.34079, 23.0], [394.368713, 113.0], [395.371796, 43.0], [426.995789, 12.0], [568.704712, 11.0], [604.593079, 13.0], [632.599609, 188.0], [633.603821, 192.0], [650.612488, 54.0], [651.613708, 47.0], [812.664795, 12.0], [813.658508, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Lyxose (delta mass: 31.0138 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.059000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS7560:009_QC:scan:1544", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353825", "EXTRACTSCAN": "32286", "SCANS": "32286", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-3900000000-339ba9b051caeb0af19a"}, "peaks": [[59.013599, 173.0], [71.014, 77.0], [75.008698, 42.0], [81.0345, 22.0], [83.014, 28.0], [85.029503, 146.0], [89.0243, 162.0], [97.029503, 77.0], [101.024101, 27.0], [131.035202, 137.0], [135.030106, 11.0], [161.045898, 443.0], [162.048706, 37.0], [163.039993, 14.0], [178.858002, 29.0], [179.055801, 999.0], [179.860397, 23.0], [180.059296, 72.0], [180.067093, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 164.1526 Da; putative annotation: N/A; putative formula: C12H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "327.214000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Lo.pe._1-D,5_01_16816:scan:1079", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353826", "EXTRACTSCAN": "32287", "SCANS": "32287", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0496000000-4c156152b7f105d8c5f2"}, "peaks": [[65.174599, 55.0], [68.153503, 55.0], [91.766602, 52.0], [103.790604, 60.0], [107.617302, 71.0], [111.093597, 52.0], [119.0867, 54.0], [121.115501, 60.0], [123.078201, 57.0], [135.084503, 60.0], [137.061203, 66.0], [137.097595, 52.0], [158.0103, 65.0], [165.191101, 55.0], [174.952499, 76.0], [181.148895, 77.0], [183.109497, 60.0], [185.111496, 58.0], [189.618805, 57.0], [193.172699, 54.0], [195.134003, 54.0], [201.117798, 85.0], [207.175507, 52.0], [219.178101, 55.0], [223.165802, 123.0], [226.990295, 61.0], [233.151901, 54.0], [235.168594, 82.0], [241.110703, 52.0], [247.166794, 50.0], [251.163101, 90.0], [252.997299, 74.0], [253.179306, 402.0], [255.113098, 63.0], [255.178299, 54.0], [267.196808, 120.0], [268.938904, 52.0], [269.089691, 57.0], [273.181885, 90.0], [274.178894, 80.0], [281.215698, 58.0], [283.184509, 304.0], [286.178589, 55.0], [291.199005, 90.0], [307.198914, 57.0], [309.203796, 225.0], [310.162292, 50.0], [325.183105, 61.0], [327.123993, 87.0], [327.218506, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOSE (delta mass: 26.0671 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T01_D2_1_NEG:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353827", "EXTRACTSCAN": "32288", "SCANS": "32288", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9418000000-a40cda015399b1970e41"}, "peaks": [[57.033501, 249.0], [59.012798, 338.0], [63.961399, 99.0], [71.012703, 114.0], [71.049202, 136.0], [72.991997, 137.0], [73.028397, 188.0], [79.956497, 217.0], [80.915901, 69.0], [80.964203, 293.0], [83.049103, 118.0], [85.028397, 137.0], [87.007599, 137.0], [87.044197, 96.0], [95.049202, 107.0], [96.959297, 195.0], [97.064903, 137.0], [99.044197, 114.0], [109.064697, 106.0], [111.044296, 120.0], [111.080803, 74.0], [113.023399, 81.0], [115.039101, 106.0], [115.919998, 67.0], [121.064796, 73.0], [123.080498, 101.0], [125.060402, 76.0], [137.060303, 82.0], [137.095901, 67.0], [139.075897, 75.0], [149.096405, 70.0], [163.075394, 68.0], [177.090698, 66.0], [191.106705, 72.0], [207.101501, 67.0], [217.122894, 104.0], [220.848801, 164.0], [261.149689, 116.0], [291.159302, 79.0], [305.176788, 95.0], [323.095612, 91.0], [323.146301, 69.0], [323.185303, 115.0], [323.222809, 70.0], [349.162598, 66.0], [349.203003, 127.0], [367.084106, 154.0], [367.126007, 488.0], [367.173004, 349.0], [367.214111, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 11.9629 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "205.035000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_36_Col_Amb_3h_5ul_ddms2:scan:1964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353828", "EXTRACTSCAN": "32289", "SCANS": "32289", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0axs-9600000000-7b805604376396eb8b48"}, "peaks": [[53.07, 125.0], [55.017799, 161.0], [55.883701, 149.0], [57.033401, 182.0], [59.012798, 998.0], [59.317101, 130.0], [62.563702, 144.0], [71.012802, 873.0], [72.991997, 611.0], [73.028297, 223.0], [75.007698, 911.0], [83.012802, 287.0], [83.657898, 159.0], [85.028198, 164.0], [85.354202, 128.0], [87.007599, 539.0], [87.948303, 132.0], [88.986801, 245.0], [89.023201, 181.0], [97.0541, 144.0], [99.007698, 843.0], [103.002602, 153.0], [104.265701, 131.0], [111.007698, 262.0], [112.986801, 209.0], [115.002602, 999.0], [115.005302, 182.0], [115.716797, 152.0], [116.078003, 137.0], [117.646896, 145.0], [129.018097, 436.0], [130.964798, 296.0], [133.013107, 161.0], [133.504807, 139.0], [136.116501, 187.0], [142.997696, 277.0], [147.679596, 176.0], [154.997299, 166.0], [158.950195, 232.0], [158.960205, 514.0], [177.005997, 146.0], [193.072006, 138.0], [198.718903, 149.0], [201.053802, 131.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 276.1724 Da; putative annotation: N/A; putative formula: C17H24O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.228000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:2148", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353829", "EXTRACTSCAN": "32290", "SCANS": "32290", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-9514100000-f57b1daa88929413b5c4"}, "peaks": [[57.033501, 185.0], [59.012798, 263.0], [68.9944, 232.0], [69.033501, 100.0], [71.012901, 329.0], [72.991997, 113.0], [73.028397, 206.0], [75.007797, 85.0], [83.012802, 82.0], [83.049103, 99.0], [85.028397, 271.0], [87.007599, 190.0], [87.043999, 158.0], [89.023003, 83.0], [97.028397, 133.0], [97.064697, 85.0], [99.007698, 890.0], [99.043999, 215.0], [101.023102, 117.0], [109.028099, 90.0], [109.065002, 118.0], [111.044098, 201.0], [112.984596, 292.0], [113.023598, 232.0], [113.059303, 73.0], [115.0392, 76.0], [117.018799, 241.0], [121.028397, 131.0], [121.065201, 102.0], [123.044197, 138.0], [125.059601, 89.0], [137.059204, 81.0], [139.075607, 73.0], [141.018707, 330.0], [179.0345, 77.0], [222.121307, 124.0], [275.163605, 71.0], [278.10321, 91.0], [291.1604, 89.0], [293.128998, 125.0], [293.176514, 71.0], [309.1698, 220.0], [337.118195, 213.0], [337.201904, 176.0], [367.213104, 999.0], [368.215912, 205.0], [369.227997, 86.0], [423.239594, 75.0], [424.114502, 192.0], [467.266693, 183.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 681.6305 Da; putative annotation: N/A; putative formula: C43H79N5O)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "842.676000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084187:21-1:scan:4948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353830", "EXTRACTSCAN": "32291", "SCANS": "32291", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kms-9400000200-9ba1d1604c9e00306d66"}, "peaks": [[59.014, 815.0], [71.014, 999.0], [72.993103, 53.0], [73.022003, 34.0], [73.029701, 49.0], [76.578796, 37.0], [83.014198, 40.0], [85.0298, 183.0], [85.407898, 37.0], [89.024696, 746.0], [95.014297, 75.0], [101.024696, 746.0], [113.024498, 376.0], [115.921204, 47.0], [119.0354, 313.0], [143.034897, 50.0], [152.821106, 36.0], [158.975296, 47.0], [237.2229, 46.0], [263.238312, 42.0], [353.342712, 52.0], [378.37439, 155.0], [634.618774, 151.0], [796.66803, 925.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 156.0788 Da; putative annotation: N/A; putative formula: C8H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "347.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:538", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353831", "EXTRACTSCAN": "32292", "SCANS": "32292", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-006t-9406000000-00582cee1edaa1229133"}, "peaks": [[51.6297, 30.0], [57.033699, 54.0], [59.012901, 150.0], [69.033699, 54.0], [71.012802, 483.0], [72.991997, 109.0], [73.028603, 134.0], [75.007896, 67.0], [81.033302, 68.0], [83.012703, 40.0], [83.049202, 68.0], [85.028603, 142.0], [87.007896, 130.0], [87.043999, 83.0], [89.023804, 41.0], [97.0289, 90.0], [97.693199, 39.0], [99.044197, 264.0], [101.023598, 134.0], [107.0494, 46.0], [107.311501, 32.0], [111.0439, 227.0], [113.023697, 37.0], [113.0597, 54.0], [115.039101, 94.0], [115.920303, 39.0], [116.927299, 32.0], [123.044502, 48.0], [125.059998, 56.0], [127.0392, 72.0], [131.034195, 48.0], [137.059494, 55.0], [139.039307, 40.0], [145.049896, 38.0], [155.072098, 52.0], [217.376205, 32.0], [225.6828, 71.0], [271.635803, 37.0], [285.131409, 38.0], [303.101288, 53.0], [303.136902, 67.0], [311.117188, 41.0], [329.083893, 58.0], [329.126099, 83.0], [347.093292, 87.0], [347.13501, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 525.4408 Da; putative annotation: N/A; putative formula: C32H55N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "674.486000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep1:scan:3103", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353832", "EXTRACTSCAN": "32293", "SCANS": "32293", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022i-9520002000-c9945183dd7dffc94c93"}, "peaks": [[53.127399, 71.0], [55.189098, 58.0], [59.0126, 294.0], [71.012604, 638.0], [72.273399, 63.0], [72.991997, 117.0], [75.007599, 172.0], [75.808899, 75.0], [85.028297, 660.0], [87.007599, 230.0], [89.023102, 148.0], [90.038002, 58.0], [99.007896, 73.0], [99.891403, 76.0], [113.0233, 999.0], [117.018204, 70.0], [118.3433, 64.0], [131.034195, 73.0], [131.403305, 70.0], [135.086197, 59.0], [170.847702, 69.0], [174.978394, 57.0], [188.933807, 63.0], [197.171906, 87.0], [219.352402, 543.0], [219.365707, 111.0], [243.184799, 65.0], [248.773499, 63.0], [261.842712, 63.0], [445.671906, 65.0], [456.611511, 69.0], [631.515381, 71.0], [637.363586, 68.0], [674.486023, 601.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 677.6762 Da; putative annotation: N/A; putative formula: C42H87N5O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "838.722000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:540_SPC-WM_n:scan:6520", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353833", "EXTRACTSCAN": "32294", "SCANS": "32294", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6932002000-f89297946277fac5bb51"}, "peaks": [[78.958298, 11.0], [83.0131, 39.0], [85.0289, 68.0], [87.008102, 43.0], [88.039597, 33.0], [89.023697, 999.0], [89.040001, 11.0], [95.013, 49.0], [101.023598, 816.0], [113.023697, 406.0], [119.034103, 268.0], [131.0345, 48.0], [143.034607, 51.0], [149.0448, 18.0], [152.996002, 55.0], [161.045105, 29.0], [179.055893, 30.0], [215.733002, 21.0], [239.238007, 105.0], [241.945206, 12.0], [250.255096, 10.0], [262.256012, 13.0], [266.249207, 14.0], [267.233704, 11.0], [269.249512, 14.0], [278.248413, 26.0], [280.264709, 254.0], [283.263885, 71.0], [290.249207, 23.0], [305.048615, 15.0], [308.259613, 51.0], [309.28009, 13.0], [349.348114, 204.0], [377.341492, 39.0], [379.358704, 34.0], [394.371002, 10.0], [395.35321, 93.0], [419.2565, 12.0], [420.384186, 143.0], [546.276001, 12.0], [588.648315, 11.0], [626.767578, 10.0], [628.599609, 12.0], [630.620178, 16.0], [640.599976, 24.0], [658.614624, 365.0], [676.625427, 89.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6,7-Dimethoxy-2-naphthoic acid (delta mass: 124.0528 Da; putative annotation: N/A; putative formula: C7H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_58RM_BESC-833-Corv-RM_2_Rg80to1200-CE102040-root-S1_Run933:scan:1625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353834", "EXTRACTSCAN": "32295", "SCANS": "32295", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-0597000000-b168142c6da9360c67c5"}, "peaks": [[108.021698, 63.0], [109.029503, 69.0], [121.029701, 17.0], [123.045197, 112.0], [145.029495, 46.0], [159.045197, 60.0], [160.052994, 536.0], [171.045303, 12.0], [172.053207, 23.0], [173.060806, 83.0], [173.500504, 30.0], [175.076508, 191.0], [193.050598, 17.0], [202.078796, 138.0], [202.095795, 36.0], [202.100601, 20.0], [204.042801, 291.0], [217.050598, 46.0], [219.066299, 905.0], [219.078293, 16.0], [219.091507, 11.0], [231.066406, 43.0], [263.071289, 10.0], [279.103088, 12.0], [281.082001, 88.0], [295.097687, 30.0], [296.105499, 275.0], [310.085114, 12.0], [311.128998, 999.0], [311.14859, 10.0], [340.095398, 34.0], [355.118896, 556.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 159.0977 Da; putative annotation: N/A; putative formula: C2H9N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.154000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_32LM_BESC-331-Corv-LM_3_Rg70to1050-CE205060-leaf-S1_Run293:scan:1293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353835", "EXTRACTSCAN": "32296", "SCANS": "32296", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9120000000-8e76ee6d147036d51027"}, "peaks": [[53.4566, 12.0], [59.013199, 999.0], [60.016602, 167.0], [71.013496, 88.0], [72.016701, 26.0], [73.029099, 33.0], [83.013603, 19.0], [85.029404, 32.0], [101.024597, 83.0], [102.028, 19.0], [111.831398, 16.0], [113.024803, 19.0], [139.872101, 17.0], [161.045502, 50.0], [162.048904, 44.0], [277.129395, 52.0], [278.132385, 288.0], [316.338989, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-PSICOSE (delta mass: 286.0845 Da; putative annotation: N/A; putative formula: C8H20N2O5P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096855_n:scan:1075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353836", "EXTRACTSCAN": "32297", "SCANS": "32297", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-2901000000-d4501d6aa9cecbaad1cc"}, "peaks": [[53.936001, 64.0], [55.4594, 62.0], [59.012402, 372.0], [59.014599, 56.0], [71.012398, 510.0], [73.028, 243.0], [82.763702, 65.0], [85.027901, 147.0], [89.022903, 274.0], [96.958603, 89.0], [99.007103, 128.0], [101.023003, 462.0], [108.020203, 269.0], [109.028099, 302.0], [110.194504, 65.0], [113.023003, 234.0], [123.007301, 117.0], [123.043999, 260.0], [125.023499, 131.0], [137.023193, 137.0], [138.031693, 69.0], [142.0336, 69.0], [148.5802, 69.0], [152.010406, 999.0], [153.018204, 652.0], [153.054794, 738.0], [155.004501, 74.0], [161.045197, 150.0], [165.054901, 129.0], [165.504395, 76.0], [167.033997, 550.0], [171.101501, 181.0], [193.880295, 74.0], [195.065506, 346.0], [197.045303, 150.0], [311.078308, 492.0], [315.072998, 112.0], [315.150787, 74.0], [329.139893, 322.0], [329.174286, 84.0], [332.180908, 97.0], [401.364899, 81.0], [465.102386, 461.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 968.5252 Da; putative annotation: N/A; putative formula: C45H76N8O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1149.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G10_GG10_01_3240:scan:372", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353837", "EXTRACTSCAN": "32298", "SCANS": "32298", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1910000000-561ca990ce4b57894f5d"}, "peaks": [[71.014603, 39.0], [83.014503, 94.0], [85.032799, 61.0], [87.0103, 99.0], [89.026901, 129.0], [99.008598, 45.0], [101.023804, 306.0], [109.031799, 87.0], [113.025703, 200.0], [115.039398, 53.0], [119.030899, 31.0], [125.025703, 65.0], [126.029099, 25.0], [127.0383, 106.0], [131.033401, 76.0], [142.991501, 25.0], [143.036102, 130.0], [145.052704, 77.0], [156.069397, 28.0], [161.046005, 177.0], [162.048706, 32.0], [163.057693, 50.0], [179.0578, 30.0], [187.058594, 29.0], [205.075302, 76.0], [221.053207, 29.0], [231.085297, 30.0], [247.087296, 134.0], [265.093506, 26.0], [289.0867, 85.0], [307.098206, 27.0], [409.310394, 30.0], [441.301788, 28.0], [455.343597, 33.0], [529.611023, 26.0], [533.680786, 65.0], [559.092285, 29.0], [633.435608, 144.0], [634.433289, 29.0], [637.619873, 29.0], [795.388916, 38.0], [795.493896, 187.0], [796.503296, 80.0], [939.548889, 97.0], [941.523071, 82.0], [942.572693, 34.0], [1101.529541, 26.0], [1103.608276, 999.0], [1104.608154, 504.0], [1105.597534, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 115.0982 Da; putative annotation: N/A; putative formula: C2H9N7O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "308.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:2862", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353838", "EXTRACTSCAN": "32299", "SCANS": "32299", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0900000000-ea23f8e409a157c03002"}, "peaks": [[57.034, 12.0], [58.0285, 47.0], [59.013901, 78.0], [71.013, 65.0], [74.990501, 114.0], [97.028, 15.0], [103.003403, 16.0], [114.093498, 75.0], [128.041702, 18.0], [128.071106, 35.0], [130.086594, 538.0], [135.068695, 18.0], [142.050797, 111.0], [144.101898, 398.0], [151.051895, 19.0], [162.0242, 277.0], [164.068802, 159.0], [176.039902, 340.0], [177.043304, 31.0], [182.101105, 63.0], [188.091797, 999.0], [206.081696, 100.0], [210.074402, 23.0], [218.049194, 172.0], [222.130493, 35.0], [308.079803, 136.0], [308.13501, 150.0], [308.153687, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 318.2188 Da; putative annotation: N/A; putative formula: C20H30O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.280000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T45_Pre:scan:12262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353839", "EXTRACTSCAN": "32300", "SCANS": "32300", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03g3-9531010000-c194372a69ff43d498dc"}, "peaks": [[51.4846, 61.0], [52.268501, 60.0], [53.745899, 66.0], [54.4557, 55.0], [59.013199, 617.0], [61.4655, 69.0], [61.987598, 295.0], [63.976799, 65.0], [71.013298, 433.0], [73.523598, 65.0], [75.008202, 499.0], [81.911201, 67.0], [85.028999, 571.0], [87.008301, 288.0], [89.023903, 206.0], [95.013496, 127.0], [97.341599, 76.0], [99.008499, 246.0], [101.023903, 86.0], [103.003601, 105.0], [113.0242, 999.0], [113.027802, 92.0], [115.339897, 77.0], [117.019302, 105.0], [121.102097, 119.0], [129.019196, 175.0], [136.607407, 74.0], [138.205002, 71.0], [143.099594, 77.0], [171.102493, 125.0], [172.606705, 84.0], [183.139099, 94.0], [235.170197, 204.0], [249.061096, 226.0], [267.072388, 202.0], [275.201599, 306.0], [276.205414, 136.0], [288.793793, 73.0], [293.211914, 412.0], [311.049713, 98.0], [335.22171, 178.0], [336.224487, 117.0], [337.238312, 196.0], [340.376099, 80.0], [341.633087, 83.0], [342.539398, 80.0], [401.484711, 85.0], [543.279419, 513.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 244.1101 Da; putative annotation: N/A; putative formula: C15H16O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_2:scan:1518", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353840", "EXTRACTSCAN": "32301", "SCANS": "32301", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-7920100000-c539ec324b09242aa1da"}, "peaks": [[57.0336, 233.0], [59.012798, 558.0], [71.012901, 261.0], [72.992104, 457.0], [73.028503, 570.0], [75.007797, 335.0], [83.012802, 178.0], [83.049103, 198.0], [85.028503, 354.0], [87.008003, 389.0], [87.044098, 149.0], [97.028397, 324.0], [99.044197, 314.0], [101.023201, 236.0], [109.064697, 145.0], [111.007599, 176.0], [111.0439, 151.0], [113.023697, 146.0], [115.0392, 161.0], [115.919899, 149.0], [116.927597, 332.0], [121.064697, 215.0], [123.044403, 221.0], [125.059799, 155.0], [127.038803, 158.0], [135.0439, 196.0], [137.060104, 282.0], [138.055405, 147.0], [139.038895, 190.0], [139.075394, 160.0], [147.081299, 144.0], [149.060104, 181.0], [151.039902, 149.0], [151.076096, 151.0], [160.841904, 188.0], [161.060501, 166.0], [165.054504, 198.0], [175.076904, 162.0], [177.055695, 153.0], [179.070496, 199.0], [185.097107, 164.0], [187.075699, 183.0], [189.091705, 179.0], [217.087402, 146.0], [219.101898, 146.0], [219.174698, 443.0], [219.201599, 338.0], [243.101807, 148.0], [245.116699, 161.0], [469.172699, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 66.0474 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2431", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353841", "EXTRACTSCAN": "32302", "SCANS": "32302", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k96-5930000000-024843e464eb20fd49bf"}, "peaks": [[57.0345, 411.0], [59.013802, 555.0], [71.014, 138.0], [71.050201, 106.0], [72.993202, 272.0], [73.029602, 203.0], [78.959198, 320.0], [79.957497, 324.0], [80.965401, 268.0], [83.0504, 189.0], [85.029602, 183.0], [87.008904, 278.0], [95.050301, 124.0], [97.029602, 172.0], [97.066002, 117.0], [99.008904, 151.0], [99.045303, 121.0], [109.011902, 173.0], [109.040901, 157.0], [109.066002, 268.0], [111.009102, 110.0], [111.045303, 371.0], [113.024597, 189.0], [115.040199, 354.0], [121.029503, 106.0], [121.066101, 460.0], [122.985497, 201.0], [123.045403, 128.0], [125.024498, 104.0], [125.097397, 225.0], [127.040398, 118.0], [135.081802, 215.0], [137.061096, 117.0], [139.076706, 161.0], [151.076996, 141.0], [153.001907, 525.0], [153.030899, 110.0], [153.056198, 183.0], [153.092499, 999.0], [165.055893, 186.0], [179.071701, 155.0], [179.1082, 152.0], [197.072693, 112.0], [197.082504, 470.0], [197.118805, 336.0], [223.098007, 107.0], [241.018204, 339.0], [241.072296, 748.0], [241.085693, 285.0], [241.108704, 950.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyltyramine (delta mass: 175.0626 Da; putative annotation: N/A; putative formula: C4H10N5OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "353.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_4_T10_NEG:scan:1418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353842", "EXTRACTSCAN": "32303", "SCANS": "32303", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1910000000-f367e3e7fc1f981838fc"}, "peaks": [[65.001999, 38.0], [65.002502, 63.0], [65.002899, 74.0], [65.003403, 53.0], [66.034401, 31.0], [89.002296, 29.0], [89.003098, 39.0], [89.003899, 31.0], [93.033699, 38.0], [93.034599, 47.0], [93.0354, 35.0], [94.028099, 62.0], [94.0289, 106.0], [94.0298, 138.0], [94.030701, 107.0], [94.031502, 62.0], [119.045502, 53.0], [119.0467, 194.0], [119.047997, 504.0], [119.049202, 838.0], [119.0504, 999.0], [119.051697, 724.0], [119.052902, 401.0], [119.0541, 125.0], [119.055397, 35.0], [130.063797, 36.0], [130.065201, 59.0], [130.066605, 67.0], [130.067993, 46.0], [133.065994, 32.0], [160.073105, 78.0], [160.074997, 132.0], [160.076904, 165.0], [160.078903, 124.0], [160.080795, 71.0], [233.074707, 62.0], [233.078094, 113.0], [233.081406, 156.0], [233.084793, 131.0], [233.088196, 79.0], [233.091599, 30.0], [251.091599, 30.0], [267.104614, 37.0], [267.108704, 67.0], [267.112915, 93.0], [267.117004, 78.0], [267.121185, 47.0], [353.136688, 37.0], [353.143005, 47.0], [353.149292, 38.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,6.alpha.-Mannotriose (delta mass: 40.0231 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "543.185000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000098381_n:scan:1198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353843", "EXTRACTSCAN": "32304", "SCANS": "32304", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-4913000000-f8741e6fbf0ec8054f44"}, "peaks": [[57.033001, 73.0], [59.012402, 353.0], [71.012299, 184.0], [71.048698, 56.0], [72.991798, 50.0], [73.027901, 90.0], [83.048599, 276.0], [84.988998, 67.0], [85.028, 189.0], [87.043602, 135.0], [89.023003, 196.0], [97.028099, 65.0], [97.0644, 73.0], [99.0438, 207.0], [101.023102, 87.0], [109.064598, 71.0], [111.043999, 85.0], [113.023102, 109.0], [113.059196, 70.0], [115.038803, 135.0], [119.033897, 73.0], [121.0644, 63.0], [123.0438, 65.0], [125.059601, 102.0], [127.000198, 394.0], [135.044006, 88.0], [137.059692, 80.0], [138.031006, 53.0], [139.001999, 371.0], [139.075195, 105.0], [150.031204, 208.0], [151.038803, 51.0], [165.054596, 643.0], [166.025604, 80.0], [171.065598, 56.0], [171.1017, 159.0], [179.054901, 66.0], [181.049805, 64.0], [187.021393, 54.0], [189.091293, 433.0], [195.066101, 273.0], [211.073898, 432.0], [211.093094, 66.0], [295.134613, 290.0], [317.116394, 999.0], [317.15271, 71.0], [325.146515, 65.0], [332.090698, 91.0], [347.1138, 552.0], [543.284607, 50.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 52.0312 Da; putative annotation: N/A; putative formula: C4H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_G1:scan:109", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353844", "EXTRACTSCAN": "32305", "SCANS": "32305", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05j0-9620000000-1e2706c65b3d15a850fc"}, "peaks": [[54.365601, 139.0], [59.013302, 683.0], [59.366501, 137.0], [69.033798, 185.0], [71.013496, 205.0], [72.992699, 225.0], [75.008301, 277.0], [85.029404, 292.0], [87.008598, 298.0], [87.045097, 387.0], [97.0298, 244.0], [101.061302, 193.0], [119.264801, 173.0], [119.365898, 168.0], [125.060997, 293.0], [125.097504, 171.0], [171.102798, 808.0], [173.104599, 312.0], [231.124207, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 446.1212 Da; putative annotation: N/A; putative formula: C17H27N4O4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002512:Neg_LI_GF_3:scan:4099", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353845", "EXTRACTSCAN": "32306", "SCANS": "32306", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01rj-4950110000-0ae7e63a2a35e9b456c1"}, "peaks": [[57.033501, 44.0], [59.012699, 38.0], [73.039703, 24.0], [83.012802, 87.0], [85.028397, 999.0], [99.044197, 32.0], [111.007698, 330.0], [114.054901, 195.0], [117.065804, 68.0], [127.039101, 48.0], [127.0504, 81.0], [129.018295, 447.0], [139.002502, 38.0], [147.029099, 70.0], [149.023499, 26.0], [153.054504, 112.0], [154.997803, 27.0], [164.047104, 88.0], [171.076202, 42.0], [173.008301, 54.0], [179.070007, 55.0], [182.021301, 55.0], [186.123199, 37.0], [189.039993, 25.0], [190.026398, 41.0], [196.036407, 41.0], [197.0448, 399.0], [205.049805, 283.0], [208.037201, 27.0], [222.051605, 47.0], [223.060501, 252.0], [233.027496, 53.0], [237.075607, 54.0], [242.117905, 136.0], [247.097397, 33.0], [248.069305, 24.0], [263.09201, 64.0], [265.071289, 217.0], [277.154907, 29.0], [291.086609, 184.0], [296.616302, 102.0], [309.059601, 33.0], [327.071686, 64.0], [387.239105, 31.0], [388.187714, 42.0], [475.255707, 284.0], [503.2453, 26.0], [514.288208, 24.0], [547.276611, 233.0], [637.306274, 73.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 260.1057 Da; putative annotation: N/A; putative formula: C16H20O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2360", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353846", "EXTRACTSCAN": "32307", "SCANS": "32307", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-8920000000-21470384d85d9f5a6993"}, "peaks": [[57.0336, 275.0], [59.012699, 705.0], [71.012802, 266.0], [72.992203, 999.0], [73.028603, 962.0], [75.007698, 465.0], [83.049004, 184.0], [85.028297, 254.0], [87.007599, 573.0], [87.044296, 282.0], [89.023499, 164.0], [95.049301, 279.0], [97.028297, 472.0], [99.007698, 238.0], [99.043701, 324.0], [101.023499, 331.0], [107.048897, 213.0], [109.028397, 317.0], [109.064903, 187.0], [111.0439, 354.0], [113.023697, 360.0], [115.038803, 211.0], [121.064697, 258.0], [123.044098, 483.0], [123.081001, 174.0], [125.023399, 160.0], [125.0597, 223.0], [127.0392, 225.0], [129.018097, 216.0], [137.059906, 354.0], [139.0392, 177.0], [139.075897, 204.0], [141.054901, 196.0], [147.045502, 215.0], [151.039398, 252.0], [151.075897, 250.0], [161.060303, 216.0], [162.838394, 201.0], [163.075897, 250.0], [165.054596, 186.0], [177.091599, 324.0], [187.112, 207.0], [195.066406, 200.0], [218.764603, 874.0], [218.790298, 268.0], [221.081696, 191.0], [259.098114, 184.0], [275.125092, 170.0], [303.155701, 320.0], [485.198486, 594.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 262.0697 Da; putative annotation: N/A; putative formula: C11H18O3S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2544:scan:3619", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353847", "EXTRACTSCAN": "32308", "SCANS": "32308", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0212119000-ca021a9ffa74b97199cd"}, "peaks": [[59.0117, 26.0], [73.030602, 22.0], [89.022499, 32.0], [101.024399, 52.0], [113.021202, 18.0], [113.028702, 27.0], [143.033295, 20.0], [161.044296, 206.0], [179.053696, 229.0], [188.103195, 47.0], [221.065598, 197.0], [240.131302, 26.0], [241.131302, 40.0], [279.068298, 114.0], [281.082214, 29.0], [281.102112, 43.0], [320.093903, 31.0], [341.113495, 47.0], [381.111115, 33.0], [383.11731, 527.0], [429.201691, 35.0], [441.121002, 153.0], [441.172485, 36.0], [452.201813, 55.0], [453.183899, 18.0], [483.13089, 56.0], [525.147278, 78.0], [543.152222, 60.0], [543.16687, 60.0], [571.152588, 82.0], [585.184875, 207.0], [603.12738, 63.0], [603.177124, 999.0], [603.207581, 441.0], [603.238586, 199.0], [603.263611, 420.0], [603.30188, 42.0], [603.315674, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 278.0847 Da; putative annotation: N/A; putative formula: C12H24O-1P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087463:DOM_Interlab_LCMS_Lab012_A15M_Neg_MS2_rep3_5uL:scan:869", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353848", "EXTRACTSCAN": "32309", "SCANS": "32309", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4967800000-d9d341745e9f3e13fd8e"}, "peaks": [[57.033901, 145.0], [59.013302, 216.0], [72.992699, 107.0], [79.957199, 81.0], [80.964897, 77.0], [85.029297, 98.0], [87.008797, 183.0], [99.045303, 81.0], [111.045502, 86.0], [112.0411, 105.0], [113.024696, 69.0], [115.040298, 72.0], [121.0662, 76.0], [125.025101, 100.0], [125.061203, 80.0], [126.056297, 69.0], [135.081894, 95.0], [137.0616, 76.0], [138.056793, 85.0], [147.082596, 74.0], [152.071899, 68.0], [161.098206, 89.0], [173.098404, 138.0], [175.078094, 69.0], [175.114304, 90.0], [177.093704, 99.0], [189.094604, 93.0], [189.130096, 79.0], [191.1091, 85.0], [205.125107, 68.0], [217.126007, 239.0], [219.105301, 76.0], [235.100601, 109.0], [235.136902, 84.0], [243.106094, 130.0], [261.118713, 171.0], [279.095093, 79.0], [279.129089, 211.0], [287.096191, 69.0], [305.108185, 267.0], [323.119385, 198.0], [349.101501, 140.0], [349.139099, 112.0], [366.127289, 87.0], [367.108093, 417.0], [367.151306, 73.0], [393.090302, 161.0], [410.118195, 237.0], [411.092987, 999.0], [411.1521, 453.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 260.1256 Da; putative annotation: N/A; putative formula: C12H20O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:3537", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353849", "EXTRACTSCAN": "32310", "SCANS": "32310", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-7900700000-f8cbfee51a69262234e5"}, "peaks": [[55.018101, 23.0], [57.033901, 18.0], [58.005199, 21.0], [59.0103, 14.0], [59.0131, 210.0], [71.013298, 371.0], [72.9925, 37.0], [73.0289, 103.0], [81.033897, 11.0], [83.013603, 67.0], [85.029099, 146.0], [87.008499, 23.0], [89.024101, 156.0], [93.034599, 70.0], [95.013702, 26.0], [97.029297, 21.0], [99.008797, 45.0], [101.024399, 255.0], [111.008797, 62.0], [113.024399, 89.0], [115.039803, 17.0], [121.029503, 104.0], [125.023903, 25.0], [131.035095, 58.0], [137.024704, 13.0], [139.039993, 999.0], [143.034897, 17.0], [149.045303, 39.0], [161.045303, 35.0], [233.065598, 14.0], [277.128906, 70.0], [293.087891, 73.0], [314.32251, 11.0], [323.096497, 14.0], [370.841095, 11.0], [409.171295, 902.0], [425.340088, 18.0], [433.134796, 299.0], [467.740112, 11.0], [469.370087, 136.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 292.0967 Da; putative annotation: N/A; putative formula: C9H12N10S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.142000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:2846", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353850", "EXTRACTSCAN": "32311", "SCANS": "32311", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g0-9600000000-52992056fed67676332f"}, "peaks": [[57.0345, 662.0], [59.013802, 999.0], [69.034698, 290.0], [71.013901, 421.0], [71.0504, 282.0], [72.993202, 729.0], [73.029602, 842.0], [75.008797, 240.0], [79.957497, 254.0], [80.916901, 222.0], [80.965302, 327.0], [81.034698, 227.0], [83.050301, 388.0], [85.029701, 533.0], [87.008904, 723.0], [87.045303, 249.0], [95.0504, 279.0], [97.029602, 463.0], [97.066101, 335.0], [99.008904, 364.0], [99.045197, 352.0], [101.024498, 210.0], [107.0504, 291.0], [109.029701, 195.0], [109.066002, 329.0], [111.008904, 230.0], [111.045403, 349.0], [113.024597, 340.0], [116.928703, 555.0], [121.066002, 302.0], [123.045197, 315.0], [123.081802, 268.0], [125.024696, 339.0], [125.060997, 292.0], [127.040298, 193.0], [133.065994, 187.0], [135.081696, 339.0], [137.061005, 315.0], [139.0401, 216.0], [149.060898, 192.0], [149.097595, 256.0], [151.076599, 210.0], [159.081696, 204.0], [163.077103, 189.0], [165.056198, 180.0], [201.092804, 181.0], [201.128998, 196.0], [203.108307, 226.0], [217.123703, 193.0], [291.091187, 190.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 212.1207 Da; putative annotation: N/A; putative formula: C8H16N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "375.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_043:scan:3606", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353851", "EXTRACTSCAN": "32312", "SCANS": "32312", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a59-9422000000-37f9d8b4c09bb7a501c9"}, "peaks": [[50.907799, 142.0], [55.0187, 187.0], [57.034199, 939.0], [59.0135, 999.0], [71.0131, 263.0], [71.050003, 261.0], [72.992897, 300.0], [73.029404, 495.0], [80.9646, 167.0], [83.050003, 320.0], [85.029297, 263.0], [85.066902, 158.0], [87.008698, 201.0], [87.044998, 232.0], [91.069099, 161.0], [95.049698, 298.0], [97.029404, 272.0], [97.065399, 266.0], [99.044998, 359.0], [99.895699, 174.0], [109.065201, 241.0], [121.064102, 230.0], [123.044701, 173.0], [123.080704, 278.0], [125.060699, 204.0], [131.5401, 188.0], [135.081207, 214.0], [135.145706, 163.0], [137.061096, 163.0], [137.097702, 183.0], [149.095703, 212.0], [151.076797, 198.0], [173.134598, 207.0], [187.113403, 222.0], [201.166702, 206.0], [227.1492, 162.0], [229.120499, 186.0], [243.175201, 510.0], [255.1353, 161.0], [287.162201, 459.0], [287.212006, 196.0], [313.180511, 209.0], [331.188995, 797.0], [375.175995, 576.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE (delta mass: 30.0095 Da; putative annotation: N/A; putative formula: CH2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "209.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087123:8-SIR24c:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353852", "EXTRACTSCAN": "32313", "SCANS": "32313", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4u-9840000000-73f715a5c8594ea6ca97"}, "peaks": [[55.0173, 18.0], [55.5229, 16.0], [56.211399, 13.0], [57.0331, 82.0], [58.004299, 61.0], [59.012199, 315.0], [61.986698, 145.0], [71.0084, 32.0], [71.012199, 436.0], [72.991402, 131.0], [73.028099, 27.0], [75.006798, 28.0], [78.957298, 40.0], [80.157898, 19.0], [83.0121, 72.0], [83.048203, 18.0], [84.019897, 31.0], [85.027802, 976.0], [85.033203, 32.0], [87.007004, 69.0], [89.022697, 277.0], [95.012199, 19.0], [96.967796, 29.0], [97.028099, 19.0], [99.007004, 26.0], [99.0429, 22.0], [101.022797, 426.0], [111.043602, 60.0], [113.022697, 60.0], [113.662804, 20.0], [117.054001, 18.0], [119.033401, 173.0], [129.017807, 66.0], [131.024094, 27.0], [131.0336, 466.0], [133.012894, 61.0], [136.9478, 43.0], [147.028397, 29.0], [156.320999, 16.0], [161.044006, 96.0], [191.018997, 123.0], [191.054901, 999.0], [202.966003, 20.0], [208.933304, 136.0], [208.980804, 17.0], [209.030502, 179.0], [209.065704, 937.0], [209.0858, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Oregonin (delta mass: 210.0162 Da; putative annotation: N/A; putative formula: C4H11N4PS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T15_Pre:scan:7990", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353853", "EXTRACTSCAN": "32314", "SCANS": "32314", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05vo-3983000000-de1cd5fb4afff181c738"}, "peaks": [[54.509998, 79.0], [59.555599, 81.0], [67.823097, 87.0], [71.013199, 104.0], [71.996696, 78.0], [75.246201, 78.0], [78.857201, 92.0], [83.049797, 152.0], [89.024101, 168.0], [106.473999, 91.0], [121.029404, 135.0], [122.114502, 90.0], [125.0243, 243.0], [125.354401, 110.0], [149.875793, 103.0], [161.060394, 98.0], [169.014206, 566.0], [193.985397, 999.0], [205.086807, 506.0], [206.624603, 90.0], [207.252304, 95.0], [209.009598, 169.0], [211.024994, 253.0], [269.690704, 90.0], [271.04541, 735.0], [271.735413, 133.0], [275.019897, 150.0], [327.12381, 633.0], [340.162598, 95.0], [375.5979, 90.0], [388.332703, 113.0], [461.946198, 102.0], [469.489594, 99.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 196.5888 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "505.567000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_AAM_S1_W1:scan:3356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353854", "EXTRACTSCAN": "32315", "SCANS": "32315", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-3923350000-60c7404d52a865cfed32"}, "peaks": [[78.959702, 598.0], [96.970596, 240.0], [107.036003, 44.0], [120.969002, 93.0], [127.050598, 36.0], [133.016403, 195.0], [145.069, 128.0], [150.042297, 999.0], [158.924698, 240.0], [174.976593, 42.0], [176.931305, 113.0], [192.994904, 235.0], [210.985107, 92.0], [211.002396, 496.0], [290.971893, 108.0], [322.037994, 114.0], [326.031586, 76.0], [344.037903, 236.0], [344.052399, 216.0], [362.052795, 202.0], [371.175415, 82.0], [424.017487, 349.0], [450.058502, 427.0], [505.190186, 238.0], [505.545197, 143.0], [505.566589, 405.0], [505.589813, 71.0], [505.704315, 95.0], [506.058594, 286.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 51.0109 Da; putative annotation: N/A; putative formula: C3HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1071", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353855", "EXTRACTSCAN": "32316", "SCANS": "32316", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-059i-9620000000-7b107287c62788baf926"}, "peaks": [[55.018101, 52.0], [58.005299, 70.0], [59.013199, 694.0], [68.013496, 55.0], [70.029297, 161.0], [71.013298, 999.0], [71.049698, 74.0], [72.992699, 57.0], [80.050301, 77.0], [84.021599, 88.0], [84.045097, 99.0], [85.029099, 185.0], [87.0084, 579.0], [89.0243, 136.0], [92.040199, 72.0], [92.044998, 54.0], [92.050499, 59.0], [94.029701, 122.0], [96.045403, 174.0], [98.061096, 634.0], [99.008698, 170.0], [99.925903, 73.0], [103.917397, 78.0], [108.039803, 238.0], [110.052498, 86.0], [112.031799, 88.0], [113.015999, 73.0], [114.007797, 275.0], [114.043999, 55.0], [117.008102, 69.0], [122.0093, 85.0], [126.041, 61.0], [130.072906, 458.0], [136.026093, 67.0], [138.041794, 773.0], [140.057297, 172.0], [142.037903, 120.0], [146.947693, 65.0], [158.033905, 65.0], [170.033798, 100.0], [180.056396, 137.0], [186.863998, 64.0], [200.047699, 72.0], [221.836807, 189.0], [223.834503, 110.0], [230.031601, 145.0], [232.046295, 125.0], [242.062607, 167.0], [260.049194, 84.0], [260.078003, 314.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 409.1656 Da; putative annotation: N/A; putative formula: C16H19N13O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "602.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:1794", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353856", "EXTRACTSCAN": "32317", "SCANS": "32317", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-3912000000-1873f8a85d6f88014a38"}, "peaks": [[57.033699, 36.0], [59.013, 181.0], [68.997398, 15.0], [71.0131, 152.0], [72.9925, 39.0], [73.028603, 18.0], [75.008003, 92.0], [79.956802, 52.0], [80.964699, 14.0], [85.028999, 320.0], [87.008301, 82.0], [89.024002, 43.0], [92.083397, 27.0], [95.013496, 77.0], [99.008499, 125.0], [103.003403, 21.0], [109.040298, 25.0], [113.024399, 378.0], [114.027702, 15.0], [115.003899, 32.0], [117.019402, 54.0], [117.0345, 57.0], [119.049896, 15.0], [123.045197, 243.0], [127.0513, 70.0], [128.035202, 22.0], [129.019196, 33.0], [134.061005, 40.0], [145.061798, 289.0], [147.032501, 124.0], [161.024307, 217.0], [162.028595, 34.0], [162.056, 999.0], [163.059494, 97.0], [175.024796, 124.0], [203.001999, 227.0], [263.103699, 94.0], [264.106689, 19.0], [337.055786, 22.0], [338.088409, 628.0], [339.091095, 108.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNOSE 6-PHOSPHATE (delta mass: 14.1234 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab8_A5M_Neg_MS2_rep3:scan:787", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353857", "EXTRACTSCAN": "32318", "SCANS": "32318", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3190000000-8d31e213f3d8285a1727"}, "peaks": [[59.0126, 12.0], [78.957802, 159.0], [96.9589, 313.0], [96.968399, 21.0], [101.023201, 14.0], [130.086197, 146.0], [138.969604, 19.0], [197.128906, 76.0], [220.929306, 23.0], [231.134705, 16.0], [241.002197, 60.0], [241.119202, 98.0], [273.02829, 999.0], [273.098297, 17.0], [273.145508, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 666.7236 Da; putative annotation: N/A; putative formula: C47H90N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.769000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:436_SPC-WM_n:scan:6661", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353858", "EXTRACTSCAN": "32319", "SCANS": "32319", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7922002000-52faf50370454d85b7b4"}, "peaks": [[83.013199, 45.0], [85.028702, 59.0], [87.007896, 19.0], [88.039703, 33.0], [89.023598, 999.0], [89.029999, 32.0], [90.0271, 62.0], [95.013, 66.0], [96.045097, 15.0], [101.023499, 748.0], [102.026901, 47.0], [108.764297, 15.0], [113.015404, 28.0], [113.023697, 386.0], [114.027298, 38.0], [119.034103, 193.0], [125.024101, 14.0], [131.034302, 45.0], [143.034103, 52.0], [147.516495, 16.0], [149.044601, 22.0], [161.044495, 36.0], [168.042206, 28.0], [179.055298, 29.0], [215.743195, 23.0], [215.763306, 19.0], [239.238098, 53.0], [240.241394, 33.0], [278.248413, 17.0], [280.263885, 170.0], [281.267212, 103.0], [290.253113, 16.0], [295.184113, 15.0], [304.989288, 15.0], [305.048004, 24.0], [308.259186, 40.0], [309.261505, 25.0], [337.348206, 102.0], [338.349304, 92.0], [349.292114, 15.0], [366.344208, 34.0], [383.356415, 30.0], [384.358002, 43.0], [408.384399, 69.0], [409.38681, 97.0], [437.383514, 15.0], [629.601929, 19.0], [646.60968, 48.0], [647.617615, 334.0], [665.630188, 86.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 466.1856 Da; putative annotation: N/A; putative formula: C25H38S4)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "627.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096928_n:scan:994", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353859", "EXTRACTSCAN": "32320", "SCANS": "32320", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-100r-9811220000-fcb87ffe97d7fb26f450"}, "peaks": [[50.170399, 112.0], [50.5289, 134.0], [53.001499, 150.0], [59.012501, 952.0], [59.742699, 139.0], [71.012398, 655.0], [73.028099, 208.0], [75.007202, 177.0], [77.655197, 131.0], [81.984299, 139.0], [85.028198, 245.0], [89.023003, 581.0], [91.892197, 132.0], [92.4711, 126.0], [99.894699, 144.0], [101.023102, 709.0], [112.959702, 146.0], [113.022903, 223.0], [119.033798, 180.0], [119.049004, 261.0], [138.031097, 231.0], [143.035095, 171.0], [152.009293, 160.0], [153.054794, 553.0], [162.685303, 146.0], [163.039597, 685.0], [175.096893, 316.0], [197.045593, 209.0], [210.339996, 182.0], [245.972, 138.0], [255.1353, 225.0], [300.617889, 140.0], [386.138702, 191.0], [389.121094, 160.0], [404.14859, 281.0], [419.171906, 797.0], [581.22583, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 691.4306 Da; putative annotation: N/A; putative formula: C39H65NO5S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "852.476000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_26RF20479_NEG:scan:964", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353860", "EXTRACTSCAN": "32321", "SCANS": "32321", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-6800001390-d68692ae38969641e14a"}, "peaks": [[71.012604, 214.0], [72.991898, 43.0], [73.028099, 107.0], [85.028198, 256.0], [87.007599, 31.0], [89.023102, 37.0], [96.9972, 16.0], [99.0075, 36.0], [101.017303, 19.0], [101.023201, 182.0], [103.038696, 45.0], [107.160202, 15.0], [112.984299, 25.0], [113.023102, 68.0], [119.033699, 21.0], [119.601997, 16.0], [124.015297, 171.0], [125.023102, 48.0], [127.038803, 19.0], [143.033997, 69.0], [159.028793, 30.0], [161.044403, 166.0], [163.060501, 35.0], [176.622803, 15.0], [179.010101, 19.0], [211.792603, 16.0], [283.622711, 16.0], [318.562714, 19.0], [371.335999, 16.0], [456.34671, 29.0], [564.369995, 20.0], [600.387024, 36.0], [618.400879, 159.0], [746.447083, 149.0], [764.458374, 198.0], [806.47052, 999.0], [852.47467, 26.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Oxo-2,3-dihydro-1H-benzimidazole-5-carboxylic acid (delta mass: 102.0353 Da; putative annotation: N/A; putative formula: C3H7N2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "279.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL8_neg-rf:scan:2251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353861", "EXTRACTSCAN": "32322", "SCANS": "32322", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5890000000-54cc3c16ba83a3915f8c"}, "peaks": [[57.027699, 56.0], [59.008099, 131.0], [61.9855, 131.0], [65.997398, 56.0], [71.012398, 56.0], [73.999199, 56.0], [75.016998, 56.0], [80.959702, 65.0], [82.671997, 56.0], [83.041702, 56.0], [84.992104, 56.0], [87.006897, 56.0], [89.020203, 56.0], [96.9561, 196.0], [108.015503, 65.0], [110.016998, 56.0], [117.030098, 56.0], [119.048599, 131.0], [120.0644, 56.0], [124.0672, 65.0], [125.0522, 56.0], [127.111603, 56.0], [129.016907, 65.0], [134.029297, 65.0], [135.043304, 56.0], [136.044601, 56.0], [137.061203, 65.0], [139.070908, 56.0], [145.594498, 56.0], [147.114502, 56.0], [151.042297, 56.0], [152.056107, 56.0], [158.040802, 65.0], [161.062195, 65.0], [169.054993, 131.0], [171.037903, 65.0], [181.042892, 65.0], [193.072098, 65.0], [199.135605, 131.0], [205.115707, 65.0], [207.082901, 65.0], [217.007797, 65.0], [220.049393, 65.0], [233.057602, 196.0], [235.065796, 999.0], [251.042999, 65.0], [261.149811, 65.0], [267.161713, 131.0], [279.054901, 131.0], [279.238098, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 704.1797 Da; putative annotation: N/A; putative formula: C35H36N4O6S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "865.225000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Pooled_Beers_multibeers_5:scan:6205", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353862", "EXTRACTSCAN": "32323", "SCANS": "32323", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9400100000-54b5f46c0952ec999c29"}, "peaks": [[71.011803, 147.0], [71.012299, 445.0], [71.012901, 766.0], [71.013496, 999.0], [71.014, 781.0], [71.014603, 456.0], [71.015198, 150.0], [83.013397, 139.0], [83.014099, 131.0], [85.027802, 147.0], [85.028503, 276.0], [85.029198, 397.0], [85.029999, 349.0], [85.030701, 211.0], [87.008301, 123.0], [87.009102, 130.0], [89.023804, 133.0], [89.024597, 150.0], [89.025398, 105.0], [97.028397, 126.0], [97.029297, 163.0], [97.030197, 126.0], [99.007896, 141.0], [99.008797, 157.0], [99.009804, 110.0], [101.022697, 154.0], [101.023697, 253.0], [101.024597, 279.0], [101.025597, 190.0], [101.026604, 97.0], [113.021797, 147.0], [113.022903, 282.0], [113.024101, 415.0], [113.0252, 379.0], [113.026398, 234.0], [113.027496, 100.0], [161.044098, 145.0], [161.046005, 174.0], [161.048004, 127.0], [166.974701, 131.0], [166.976807, 119.0], [259.021606, 108.0], [259.025604, 94.0], [383.115387, 108.0], [383.122498, 110.0], [421.05899, 105.0], [421.0672, 187.0], [421.075409, 249.0], [421.083588, 198.0], [421.091705, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 92.039 Da; putative annotation: N/A; putative formula: C5H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.147000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_P_3:scan:4055", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353863", "EXTRACTSCAN": "32324", "SCANS": "32324", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0550-2956200000-5110ae2e348a265745b6"}, "peaks": [[59.012299, 85.0], [74.023201, 125.0], [78.957397, 67.0], [82.745399, 16.0], [93.032402, 32.0], [96.968102, 97.0], [100.002602, 22.0], [100.038498, 21.0], [102.054497, 25.0], [104.0336, 156.0], [109.038803, 60.0], [111.054398, 22.0], [115.049599, 22.0], [124.005501, 40.0], [127.049599, 19.0], [128.0336, 120.0], [135.029404, 772.0], [141.014496, 22.0], [145.060196, 56.0], [147.043304, 52.0], [162.053299, 24.0], [173.054794, 64.0], [178.086105, 38.0], [180.064896, 88.0], [185.091705, 56.0], [190.0858, 106.0], [194.6008, 18.0], [203.064301, 23.0], [205.096207, 42.0], [208.096405, 71.0], [210.908493, 63.0], [217.0961, 52.0], [222.075302, 133.0], [228.827393, 20.0], [235.107193, 44.0], [237.086502, 121.0], [243.060303, 24.0], [247.107101, 27.0], [267.097107, 74.0], [279.096802, 353.0], [305.934692, 24.0], [309.1073, 999.0], [310.110596, 37.0], [339.1185, 146.0], [429.150696, 408.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 256.1105 Da; putative annotation: N/A; putative formula: C9H16N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_2:scan:2130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353864", "EXTRACTSCAN": "32325", "SCANS": "32325", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xu-9531100000-725b933292a7c83604ba"}, "peaks": [[54.796398, 122.0], [57.0336, 183.0], [59.012798, 405.0], [69.033699, 174.0], [71.0131, 219.0], [72.992203, 410.0], [73.028603, 668.0], [75.007896, 310.0], [78.918198, 125.0], [80.915901, 134.0], [83.013, 151.0], [83.049301, 228.0], [85.028603, 326.0], [87.007797, 336.0], [95.0494, 193.0], [97.028397, 304.0], [99.007797, 196.0], [99.0438, 162.0], [101.023499, 265.0], [109.028603, 247.0], [109.065102, 141.0], [111.044403, 175.0], [113.024002, 135.0], [115.039902, 124.0], [121.064499, 124.0], [123.044296, 273.0], [125.059898, 262.0], [133.065002, 141.0], [135.080902, 187.0], [137.060303, 205.0], [151.039795, 129.0], [157.065506, 130.0], [159.081299, 139.0], [165.055405, 140.0], [169.0513, 131.0], [185.424698, 122.0], [215.069702, 121.0], [215.106598, 140.0], [219.480896, 815.0], [229.087097, 170.0], [241.123199, 167.0], [243.102905, 141.0], [255.104996, 120.0], [283.134003, 141.0], [297.14859, 135.0], [303.160492, 170.0], [324.400299, 135.0], [373.123688, 132.0], [373.169403, 132.0], [493.172089, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 104.0129 Da; putative annotation: N/A; putative formula: C4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.231000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097158_n:scan:1030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353865", "EXTRACTSCAN": "32326", "SCANS": "32326", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9541010000-00865b880b9508c25c79"}, "peaks": [[50.2299, 64.0], [51.663799, 71.0], [51.6908, 60.0], [55.9352, 85.0], [56.526901, 63.0], [58.5462, 66.0], [59.012402, 347.0], [65.902901, 79.0], [83.147903, 78.0], [89.023003, 999.0], [91.905502, 91.0], [95.048401, 77.0], [99.135201, 83.0], [101.023102, 93.0], [101.757004, 74.0], [102.995697, 76.0], [111.902901, 76.0], [125.9701, 78.0], [135.477402, 99.0], [139.6409, 85.0], [153.055206, 174.0], [182.021103, 91.0], [193.861694, 103.0], [197.045395, 292.0], [208.038101, 119.0], [223.060501, 575.0], [237.076599, 154.0], [259.348602, 80.0], [279.596497, 87.0], [282.303589, 91.0], [292.140686, 88.0], [317.992798, 87.0], [327.074585, 152.0], [341.089996, 145.0], [492.359192, 97.0], [565.230591, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 64.0313 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "255.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ68_neg_1:scan:418", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353866", "EXTRACTSCAN": "32327", "SCANS": "32327", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3970000000-dbd60a624addc84f73cf"}, "peaks": [[54.8507, 111.0], [55.099998, 110.0], [57.033699, 140.0], [59.012901, 354.0], [64.772499, 108.0], [71.012604, 132.0], [72.992104, 199.0], [81.033302, 130.0], [83.049202, 192.0], [83.598396, 105.0], [95.049202, 133.0], [96.045197, 116.0], [96.959, 304.0], [97.028503, 304.0], [101.023804, 126.0], [101.062103, 98.0], [102.433998, 118.0], [107.049301, 265.0], [109.028503, 163.0], [109.064301, 123.0], [111.044296, 276.0], [112.039299, 117.0], [121.0653, 196.0], [123.044701, 268.0], [123.080498, 507.0], [127.039299, 170.0], [137.060196, 277.0], [139.039307, 210.0], [139.050705, 124.0], [149.059906, 893.0], [149.096497, 307.0], [153.054504, 140.0], [155.033798, 118.0], [165.055695, 130.0], [167.070908, 627.0], [175.075806, 126.0], [193.050003, 357.0], [193.085403, 140.0], [211.0616, 350.0], [211.094696, 126.0], [219.044006, 369.0], [219.070602, 469.0], [234.609299, 112.0], [237.039307, 324.0], [237.079697, 129.0], [255.017899, 662.0], [255.0513, 999.0], [255.088806, 994.0], [255.122192, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Norphenylephrine (delta mass: 185.0345 Da; putative annotation: N/A; putative formula: C8H3N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.106000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_HEG15_Ga.ve._1-F,3_01_16832:scan:1075", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353867", "EXTRACTSCAN": "32328", "SCANS": "32328", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1296000000-4540e69810bd36b402a4"}, "peaks": [[48.388302, 103.0], [67.972298, 107.0], [91.461502, 74.0], [97.155197, 159.0], [98.881699, 77.0], [127.276901, 147.0], [142.814606, 118.0], [150.1577, 100.0], [158.550507, 166.0], [166.028107, 203.0], [183.549301, 118.0], [183.735306, 92.0], [200.995804, 114.0], [202.029907, 173.0], [210.037094, 107.0], [214.122498, 103.0], [222.162704, 77.0], [235.041397, 114.0], [238.035202, 147.0], [249.579697, 85.0], [250.892395, 81.0], [262.062988, 107.0], [264.055908, 144.0], [265.665192, 103.0], [279.066986, 343.0], [280.058197, 88.0], [280.150085, 111.0], [285.15271, 125.0], [291.0737, 111.0], [292.067902, 262.0], [293.07309, 159.0], [294.09671, 136.0], [297.88559, 103.0], [298.348206, 92.0], [306.088593, 251.0], [307.060913, 999.0], [308.076996, 206.0], [310.818787, 81.0], [312.43219, 100.0], [314.528687, 74.0], [320.337494, 77.0], [322.046295, 92.0], [324.067505, 162.0], [331.639099, 155.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 534.3568 Da; putative annotation: N/A; putative formula: C32H46N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "711.397000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:3322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353868", "EXTRACTSCAN": "32329", "SCANS": "32329", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-007a-9406000000-3ff7667b4857cfb5bd27"}, "peaks": [[57.033699, 362.0], [59.012901, 493.0], [61.987499, 221.0], [68.994797, 217.0], [69.0336, 278.0], [71.012901, 459.0], [72.992104, 443.0], [73.028503, 326.0], [85.028397, 662.0], [87.007896, 472.0], [87.044197, 296.0], [95.049599, 200.0], [96.959099, 187.0], [97.028801, 282.0], [99.007599, 999.0], [99.043999, 266.0], [101.023499, 170.0], [107.049202, 205.0], [109.028702, 186.0], [112.984901, 336.0], [113.023201, 608.0], [123.008003, 194.0], [137.060501, 158.0], [141.018494, 680.0], [159.029907, 180.0], [163.039001, 240.0], [224.400604, 204.0], [289.144714, 228.0], [301.181213, 200.0], [303.160095, 205.0], [305.139313, 156.0], [315.159607, 162.0], [315.197693, 189.0], [317.176208, 163.0], [329.175812, 213.0], [331.194, 585.0], [333.207611, 202.0], [345.172302, 154.0], [347.187988, 430.0], [349.204102, 246.0], [351.221191, 233.0], [363.182892, 338.0], [365.196686, 285.0], [367.213013, 289.0], [381.19339, 263.0], [519.3302, 227.0], [535.329285, 434.0], [677.355408, 159.0], [695.364197, 154.0], [711.363892, 178.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,6-Dichloro-1H-indole-2-carboxylic acid (delta mass: 67.047 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T12_Final:scan:1049", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353869", "EXTRACTSCAN": "32330", "SCANS": "32330", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01q9-4930000000-8db3e55c507227f70fa0"}, "peaks": [[51.452999, 105.0], [52.479099, 112.0], [52.909698, 108.0], [53.075802, 116.0], [53.234699, 99.0], [55.4221, 103.0], [58.334999, 97.0], [59.0131, 103.0], [79.202103, 113.0], [83.049797, 134.0], [87.008301, 163.0], [89.024002, 138.0], [93.648598, 135.0], [120.996399, 135.0], [128.0354, 144.0], [128.853195, 138.0], [130.983597, 182.0], [133.050598, 378.0], [135.008499, 160.0], [135.045395, 183.0], [145.029602, 265.0], [163.0401, 999.0], [183.970001, 633.0], [205.9422, 132.0], [207.029999, 370.0], [227.960907, 172.0], [251.019806, 410.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 85.0622 Da; putative annotation: N/A; putative formula: C3H7N3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-30V:scan:5541", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353870", "EXTRACTSCAN": "32331", "SCANS": "32331", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001j-0900000000-5efe54f8d28c19c90bfc"}, "peaks": [[95.050003, 11.0], [117.034103, 11.0], [128.037796, 26.0], [133.067795, 17.0], [134.037003, 999.0], [135.041504, 124.0], [137.098495, 25.0], [139.0737, 13.0], [147.041107, 10.0], [148.053101, 40.0], [148.591507, 12.0], [149.060501, 604.0], [150.062698, 67.0], [153.088501, 13.0], [160.014496, 55.0], [161.020599, 16.0], [163.075394, 11.0], [175.038895, 90.0], [176.0439, 20.0], [183.078506, 15.0], [189.095093, 14.0], [191.110992, 17.0], [192.065704, 36.0], [199.111206, 36.0], [204.068207, 12.0], [217.122604, 59.0], [235.135696, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 573.1938 Da; putative annotation: N/A; putative formula: C39H27NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "736.255000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:12850_NEG:scan:579", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353871", "EXTRACTSCAN": "32332", "SCANS": "32332", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-5c3b0573e2514d03bef8"}, "peaks": [[75.959, 27.0], [83.013397, 147.0], [85.029099, 117.0], [89.024002, 118.0], [95.013397, 68.0], [101.024597, 108.0], [109.028999, 36.0], [110.425301, 31.0], [113.024498, 999.0], [119.035301, 50.0], [127.0401, 139.0], [142.050995, 254.0], [143.0354, 50.0], [145.051102, 72.0], [161.045807, 454.0], [163.062302, 35.0], [179.055893, 244.0], [183.361496, 31.0], [184.062607, 52.0], [237.016296, 38.0], [341.108093, 38.0], [650.811829, 39.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 588.1877 Da; putative annotation: N/A; putative formula: C26H36O13S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "767.244000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_4_3:scan:2015", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353872", "EXTRACTSCAN": "32333", "SCANS": "32333", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0112039200-a1d65241f9a046fc920f"}, "peaks": [[59.013901, 15.0], [95.016899, 15.0], [101.022903, 20.0], [161.047806, 30.0], [179.056396, 154.0], [221.065903, 194.0], [263.077515, 25.0], [281.091003, 20.0], [323.096802, 28.0], [332.10791, 25.0], [341.102692, 92.0], [374.110504, 45.0], [383.115387, 164.0], [413.132996, 65.0], [425.126801, 24.0], [434.135315, 16.0], [515.157227, 93.0], [545.169495, 271.0], [566.178223, 79.0], [596.18158, 133.0], [596.702087, 19.0], [647.216309, 154.0], [647.699585, 40.0], [656.70813, 40.0], [665.219482, 30.0], [677.218506, 999.0], [677.716187, 231.0], [707.1745, 31.0], [707.216187, 130.0], [707.242615, 52.0], [707.271484, 10.0], [707.676392, 52.0], [708.231873, 31.0], [728.233521, 53.0], [728.735291, 32.0], [737.216003, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 491.1688 Da; putative annotation: N/A; putative formula: C18H29N5O9S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "702.251000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T6_Final:scan:8218", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353873", "EXTRACTSCAN": "32334", "SCANS": "32334", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053l-5901000000-2bfd319d660f2f9ec7a3"}, "peaks": [[57.561298, 76.0], [59.013199, 584.0], [59.254601, 84.0], [59.274502, 63.0], [62.420601, 68.0], [64.169701, 71.0], [66.936501, 81.0], [69.171799, 71.0], [71.013199, 339.0], [77.687698, 72.0], [78.658203, 85.0], [80.3368, 83.0], [85.029099, 98.0], [89.024101, 536.0], [91.913498, 207.0], [101.024101, 265.0], [104.277496, 75.0], [113.024498, 203.0], [119.034798, 187.0], [119.172997, 75.0], [125.0243, 218.0], [126.752998, 77.0], [134.061096, 565.0], [136.914001, 111.0], [137.024597, 99.0], [138.056, 301.0], [139.7397, 79.0], [155.600998, 91.0], [160.039993, 226.0], [169.013596, 434.0], [190.050903, 197.0], [192.066299, 999.0], [193.070297, 139.0], [271.959198, 92.0], [281.093414, 119.0], [286.934113, 105.0], [314.12381, 102.0], [339.134888, 284.0], [368.491608, 98.0], [389.799591, 90.0], [393.7836, 100.0], [505.675507, 106.0], [519.196411, 117.0], [520.19989, 98.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 294.1622 Da; putative annotation: N/A; putative formula: C20H22O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:4345", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353874", "EXTRACTSCAN": "32335", "SCANS": "32335", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9303500000-5e6d5217f1c92474d444"}, "peaks": [[50.617599, 50.0], [51.7132, 55.0], [54.876999, 53.0], [57.207802, 52.0], [61.604301, 48.0], [63.6129, 60.0], [68.564796, 48.0], [68.996597, 54.0], [71.012398, 245.0], [72.991798, 556.0], [75.0075, 73.0], [79.598198, 55.0], [85.028198, 166.0], [87.007599, 131.0], [97.028099, 63.0], [98.257004, 57.0], [99.007599, 306.0], [99.044403, 66.0], [107.048897, 55.0], [123.0075, 62.0], [123.043404, 86.0], [127.002602, 263.0], [129.018005, 228.0], [153.070206, 63.0], [206.865707, 53.0], [224.476196, 62.0], [231.140594, 63.0], [311.165405, 85.0], [313.181396, 122.0], [329.175293, 119.0], [353.175995, 68.0], [369.172485, 69.0], [387.179993, 80.0], [395.186615, 123.0], [397.206604, 58.0], [441.191986, 227.0], [459.201691, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 254.2041 Da; putative annotation: N/A; putative formula: C19H26)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.240000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P26_NEG:scan:6106", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353875", "EXTRACTSCAN": "32336", "SCANS": "32336", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9144800000-12cc8048cfb8878326f5"}, "peaks": [[54.384102, 40.0], [59.0126, 188.0], [66.418098, 33.0], [68.996803, 66.0], [69.391403, 280.0], [69.3946, 68.0], [70.966904, 32.0], [71.012398, 228.0], [72.991699, 246.0], [73.028, 78.0], [75.007301, 93.0], [78.957497, 53.0], [85.028297, 48.0], [87.007401, 65.0], [89.023201, 50.0], [91.865898, 36.0], [96.780403, 76.0], [99.007401, 155.0], [101.023102, 88.0], [121.028099, 57.0], [137.0233, 79.0], [253.195206, 122.0], [271.205994, 62.0], [273.599304, 38.0], [297.185608, 789.0], [301.216614, 90.0], [325.216888, 51.0], [327.195312, 75.0], [345.207397, 443.0], [353.21109, 93.0], [357.205109, 44.0], [365.208099, 41.0], [367.227386, 68.0], [385.235413, 52.0], [403.323608, 57.0], [411.218994, 60.0], [429.228088, 510.0], [447.236603, 999.0], [447.302704, 74.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 390.132 Da; putative annotation: N/A; putative formula: C23H23N2PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "551.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_20:scan:2569", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353876", "EXTRACTSCAN": "32337", "SCANS": "32337", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gl1-9510010000-4f0ced6d2f7cd635b925"}, "peaks": [[57.033501, 272.0], [59.012798, 322.0], [67.017799, 150.0], [71.012703, 168.0], [72.992104, 237.0], [73.028503, 880.0], [75.007698, 229.0], [78.9179, 177.0], [78.958199, 237.0], [79.956497, 592.0], [80.964203, 999.0], [81.0336, 193.0], [83.012703, 183.0], [85.028297, 223.0], [87.007797, 280.0], [87.0439, 216.0], [95.049103, 153.0], [97.028397, 356.0], [99.007896, 344.0], [99.0439, 160.0], [101.0233, 281.0], [107.049103, 208.0], [109.028297, 187.0], [109.065002, 192.0], [111.0075, 239.0], [111.044098, 202.0], [113.0233, 229.0], [113.060097, 181.0], [116.927498, 316.0], [123.044197, 259.0], [125.0233, 239.0], [125.0597, 163.0], [127.038803, 172.0], [135.0439, 158.0], [137.060501, 153.0], [139.038605, 196.0], [143.033997, 152.0], [149.059494, 190.0], [153.054703, 193.0], [165.054993, 158.0], [218.550201, 454.0], [218.577499, 389.0], [239.107193, 151.0], [243.102493, 151.0], [255.102707, 151.0], [303.15509, 228.0], [311.128387, 180.0], [311.165405, 153.0], [507.189301, 186.0], [551.169312, 759.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 46.8699 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.926000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:55:scan:1807", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353877", "EXTRACTSCAN": "32338", "SCANS": "32338", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bi-9670000000-74c454356fc17720c11b"}, "peaks": [[71.014, 712.0], [72.993401, 33.0], [74.491203, 29.0], [82.030098, 26.0], [85.0298, 41.0], [89.024902, 802.0], [90.028297, 103.0], [91.284302, 24.0], [95.014397, 35.0], [97.067101, 24.0], [100.547997, 26.0], [101.025597, 253.0], [113.025803, 243.0], [114.029198, 44.0], [116.060097, 26.0], [119.035896, 185.0], [143.034302, 46.0], [149.045303, 36.0], [165.127396, 156.0], [177.757401, 29.0], [179.055099, 68.0], [180.829498, 146.0], [187.805298, 29.0], [209.117599, 36.0], [225.088104, 51.0], [225.926102, 999.0], [225.946793, 48.0], [226.144501, 336.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6.alpha.-Mannobiose (delta mass: 240.1151 Da; putative annotation: N/A; putative formula: C16H16O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.224000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002995:220510_QC_MIX_ENC2_TOP5_3_neg:scan:2471", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353878", "EXTRACTSCAN": "32339", "SCANS": "32339", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052r-8229050000-7ab6a0f069a8873b1d32"}, "peaks": [[53.651402, 36.0], [59.0112, 68.0], [59.013901, 891.0], [59.471802, 48.0], [62.7262, 49.0], [68.995903, 71.0], [71.013802, 96.0], [71.588203, 45.0], [73.029602, 88.0], [78.958801, 56.0], [85.029602, 79.0], [89.024498, 99.0], [91.459503, 188.0], [91.464699, 97.0], [99.925903, 64.0], [100.933998, 67.0], [101.024399, 84.0], [121.0299, 58.0], [124.016899, 63.0], [125.024498, 56.0], [157.103897, 54.0], [159.045898, 79.0], [171.046097, 58.0], [172.053497, 71.0], [173.060196, 58.0], [255.066406, 65.0], [257.430511, 60.0], [261.425995, 67.0], [279.066711, 94.0], [283.064209, 82.0], [295.060394, 88.0], [297.077515, 64.0], [311.093414, 67.0], [326.080109, 121.0], [341.102112, 146.0], [343.119385, 96.0], [351.67099, 63.0], [356.128296, 125.0], [359.114807, 114.0], [371.150391, 357.0], [374.138885, 139.0], [389.160889, 752.0], [390.165497, 96.0], [505.172211, 210.0], [535.219482, 999.0], [536.221191, 116.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 68.0624 Da; putative annotation: N/A; putative formula: C5H8)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_1:scan:875", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353879", "EXTRACTSCAN": "32340", "SCANS": "32340", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufr-3930000000-2a9622796e59657cff0f"}, "peaks": [[57.033501, 218.0], [59.012798, 107.0], [73.028397, 48.0], [75.007896, 63.0], [83.013, 68.0], [83.049004, 82.0], [85.028503, 122.0], [87.007004, 41.0], [88.024399, 40.0], [89.198502, 39.0], [97.028397, 59.0], [97.064796, 62.0], [100.402603, 44.0], [101.023399, 999.0], [109.064796, 170.0], [111.044296, 58.0], [123.080399, 88.0], [125.059799, 108.0], [138.964005, 70.0], [139.075699, 203.0], [141.0914, 66.0], [143.031494, 51.0], [153.054398, 98.0], [155.054794, 43.0], [167.070206, 51.0], [167.105804, 47.0], [182.954407, 141.0], [185.080795, 82.0], [185.875, 48.0], [211.098602, 44.0], [221.711304, 122.0], [221.737305, 77.0], [228.885696, 49.0], [229.071396, 151.0], [229.108597, 356.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 250.1209 Da; putative annotation: N/A; putative formula: C7H18N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "487.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_1:scan:2468", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353880", "EXTRACTSCAN": "32341", "SCANS": "32341", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9720100000-894c798c34ea7de508cb"}, "peaks": [[57.0336, 193.0], [59.012901, 346.0], [64.488297, 151.0], [69.033699, 169.0], [71.012703, 321.0], [72.992104, 488.0], [73.028503, 694.0], [75.007896, 320.0], [81.033699, 167.0], [83.013, 200.0], [83.049103, 147.0], [85.028603, 438.0], [87.007698, 509.0], [87.044296, 254.0], [95.0495, 223.0], [97.028702, 372.0], [99.008003, 303.0], [99.0438, 219.0], [101.023499, 368.0], [109.028702, 141.0], [109.064301, 177.0], [111.007896, 211.0], [111.044296, 273.0], [113.023697, 300.0], [115.039001, 137.0], [121.065102, 194.0], [123.044502, 362.0], [125.023399, 234.0], [127.039497, 258.0], [135.044907, 165.0], [137.060196, 276.0], [139.039307, 286.0], [139.075195, 185.0], [149.060104, 158.0], [151.076202, 324.0], [153.055099, 203.0], [179.069901, 162.0], [181.050201, 221.0], [189.786499, 176.0], [207.066299, 156.0], [209.082794, 178.0], [219.7556, 999.0], [231.102295, 157.0], [249.113098, 153.0], [303.152008, 194.0], [317.142792, 149.0], [451.202209, 143.0], [455.153015, 138.0], [463.384705, 143.0], [487.174988, 704.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 212.1572 Da; putative annotation: N/A; putative formula: C16H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_082:scan:3561", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353881", "EXTRACTSCAN": "32342", "SCANS": "32342", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4j-9301000000-eebe051f7e9cc557686a"}, "peaks": [[55.018299, 146.0], [57.0336, 549.0], [59.012798, 999.0], [67.196999, 161.0], [72.991898, 414.0], [73.028603, 317.0], [83.049599, 253.0], [84.906998, 150.0], [85.028198, 201.0], [87.007896, 197.0], [96.958603, 279.0], [97.027901, 285.0], [97.064598, 252.0], [107.708504, 147.0], [111.0429, 192.0], [113.022797, 219.0], [121.064201, 178.0], [123.043999, 176.0], [125.0597, 155.0], [137.095795, 199.0], [149.095306, 232.0], [229.158997, 152.0], [317.200012, 298.0], [361.193115, 269.0], [405.177612, 202.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 260.2492 Da; putative annotation: N/A; putative formula: C19H32)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.332000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray074_MX746019_negLIPIDS_6-006:scan:135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353882", "EXTRACTSCAN": "32343", "SCANS": "32343", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-7611900000-e32a12e4c1bbeef381b2"}, "peaks": [[57.0345, 137.0], [59.014702, 133.0], [61.9883, 297.0], [71.014397, 275.0], [71.019302, 81.0], [72.980202, 80.0], [75.008797, 498.0], [75.014503, 161.0], [83.025299, 90.0], [85.0308, 292.0], [89.024902, 159.0], [96.975601, 100.0], [101.024597, 144.0], [113.009903, 71.0], [113.024498, 246.0], [115.000801, 80.0], [134.060104, 283.0], [134.064606, 85.0], [149.063202, 90.0], [152.067703, 101.0], [152.074493, 80.0], [175.041595, 82.0], [178.0513, 76.0], [196.015396, 109.0], [196.047806, 93.0], [196.061996, 80.0], [196.068497, 76.0], [197.011307, 125.0], [253.5289, 75.0], [261.111694, 72.0], [267.116394, 103.0], [277.247803, 101.0], [283.265015, 118.0], [328.236115, 102.0], [346.278809, 81.0], [390.249786, 69.0], [390.259308, 95.0], [390.266907, 83.0], [408.273285, 233.0], [409.270203, 89.0], [409.279694, 81.0], [411.331299, 115.0], [442.093903, 80.0], [453.322388, 122.0], [471.28241, 86.0], [471.291595, 235.0], [471.302887, 104.0], [471.332886, 999.0], [471.347198, 344.0], [471.355499, 124.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 115.0156 Da; putative annotation: N/A; putative formula: C6HN3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS33_NEW_NEG:scan:1346", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353883", "EXTRACTSCAN": "32344", "SCANS": "32344", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9205000000-8bc2eb0be5b87af40f4a"}, "peaks": [[56.217701, 94.0], [59.012501, 687.0], [70.062599, 87.0], [70.843201, 263.0], [71.012398, 252.0], [72.555702, 89.0], [72.9916, 102.0], [83.001602, 95.0], [89.023003, 97.0], [96.7789, 114.0], [101.022797, 159.0], [114.018303, 192.0], [134.006607, 100.0], [309.064606, 153.0], [309.118011, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 663.1815 Da; putative annotation: N/A; putative formula: C31H29N5O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.227000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:448_SPC-GM_n:scan:5925", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353884", "EXTRACTSCAN": "32345", "SCANS": "32345", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7922002000-e8838d8d3a43830b29db"}, "peaks": [[75.614098, 27.0], [83.013, 60.0], [85.028702, 73.0], [87.008102, 49.0], [87.233498, 26.0], [88.008698, 28.0], [88.039703, 38.0], [89.023598, 999.0], [90.827599, 26.0], [91.611397, 27.0], [95.013, 65.0], [101.017899, 22.0], [101.023598, 825.0], [113.023697, 390.0], [119.034203, 198.0], [131.033997, 47.0], [143.033997, 58.0], [161.045197, 42.0], [168.042603, 41.0], [199.559799, 29.0], [215.434204, 49.0], [215.4552, 51.0], [239.239395, 74.0], [278.250214, 38.0], [280.264496, 310.0], [305.035706, 33.0], [308.258301, 57.0], [335.332489, 167.0], [363.327698, 31.0], [372.604889, 29.0], [381.338501, 87.0], [392.131989, 31.0], [398.105988, 29.0], [406.372314, 104.0], [644.598511, 397.0], [662.60498, 78.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 204.1519 Da; putative annotation: N/A; putative formula: C7H20N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_025:scan:3571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353885", "EXTRACTSCAN": "32346", "SCANS": "32346", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9511000000-9f58ca2e2b90a501ce15"}, "peaks": [[53.784801, 121.0], [55.208302, 117.0], [55.293701, 135.0], [57.033501, 659.0], [59.012798, 999.0], [66.368301, 121.0], [71.049599, 284.0], [72.992104, 445.0], [73.028198, 422.0], [75.007698, 147.0], [78.9188, 165.0], [83.049202, 294.0], [85.028999, 258.0], [85.065102, 247.0], [87.007896, 481.0], [87.044403, 303.0], [95.0494, 231.0], [97.029404, 183.0], [97.065102, 321.0], [99.044197, 239.0], [101.022102, 178.0], [101.059303, 151.0], [103.434097, 141.0], [109.064796, 272.0], [111.044403, 261.0], [111.080498, 255.0], [113.059898, 177.0], [121.0662, 209.0], [135.081207, 170.0], [137.096802, 224.0], [139.074097, 187.0], [139.113495, 141.0], [149.095398, 165.0], [151.077301, 146.0], [151.111404, 230.0], [153.091904, 227.0], [163.113007, 239.0], [167.107193, 150.0], [177.126801, 194.0], [181.085907, 176.0], [203.143097, 173.0], [231.176498, 276.0], [247.169006, 142.0], [249.183304, 157.0], [275.159302, 160.0], [293.2117, 135.0], [311.516998, 154.0], [312.623199, 164.0], [337.199799, 299.0], [381.185303, 309.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 463.5039 Da; putative annotation: N/A; putative formula: C29H61N5O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "642.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1531:QEx03_NM_000791:scan:1970", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353886", "EXTRACTSCAN": "32347", "SCANS": "32347", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9574110000-cc0a39488c7582dd464f"}, "peaks": [[51.4716, 65.0], [59.012501, 999.0], [61.9869, 83.0], [71.012398, 119.0], [75.007301, 121.0], [78.917397, 289.0], [78.957603, 621.0], [84.989098, 915.0], [89.022903, 802.0], [92.926804, 119.0], [96.968498, 88.0], [101.023003, 639.0], [112.942497, 64.0], [113.023399, 116.0], [115.038696, 86.0], [118.9683, 124.0], [119.0336, 95.0], [152.9944, 948.0], [161.044006, 68.0], [179.054596, 95.0], [181.086395, 113.0], [195.102005, 72.0], [199.1698, 60.0], [213.608795, 93.0], [255.231995, 280.0], [256.236694, 114.0], [271.866486, 63.0], [279.233002, 469.0], [281.247986, 751.0], [282.252808, 320.0], [283.265198, 858.0], [283.561707, 60.0], [284.267303, 342.0], [285.270111, 71.0], [303.232208, 328.0], [304.236389, 254.0], [305.21579, 512.0], [305.25061, 134.0], [319.229492, 75.0], [327.232208, 117.0], [328.236786, 84.0], [337.204498, 72.0], [357.189087, 265.0], [358.193298, 237.0], [386.291901, 125.0], [421.262909, 84.0], [480.441589, 762.0], [560.408386, 648.0], [582.542175, 87.0], [642.374817, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 943.8533 Da; putative annotation: N/A; putative formula: C56H109N7O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1122.910000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:688_SFG-WM_n:scan:8989", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353887", "EXTRACTSCAN": "32348", "SCANS": "32348", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4983001000-87e4f8264c057dfac9b9"}, "peaks": [[78.958298, 71.0], [83.012802, 299.0], [89.023499, 260.0], [94.685303, 41.0], [101.023201, 302.0], [112.984596, 59.0], [113.023499, 519.0], [119.033699, 75.0], [120.241798, 45.0], [143.0345, 95.0], [161.044693, 82.0], [168.042206, 106.0], [214.778107, 50.0], [281.248413, 999.0], [282.251099, 104.0], [295.263, 184.0], [305.0383, 201.0], [323.329895, 79.0], [331.262909, 86.0], [369.336487, 60.0], [394.368011, 94.0], [418.311401, 51.0], [566.184814, 55.0], [632.597412, 222.0], [780.639282, 112.0], [1100.906738, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 188.1202 Da; putative annotation: N/A; putative formula: C13H16O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "379.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F3B_neg:scan:1748", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353888", "EXTRACTSCAN": "32349", "SCANS": "32349", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0570-7659000000-7dee3efd05af0f5e837e"}, "peaks": [[57.033501, 225.0], [59.012798, 391.0], [71.012901, 133.0], [72.992104, 163.0], [73.028503, 208.0], [83.049301, 163.0], [85.028503, 235.0], [85.064903, 117.0], [87.007896, 166.0], [87.044098, 139.0], [95.049202, 121.0], [97.028603, 160.0], [97.064796, 137.0], [99.044098, 152.0], [109.064903, 149.0], [111.044296, 183.0], [113.023598, 116.0], [113.0597, 126.0], [121.064796, 112.0], [123.044197, 117.0], [123.080704, 145.0], [125.059898, 158.0], [135.080597, 126.0], [137.059906, 151.0], [139.075607, 132.0], [149.096603, 112.0], [151.075699, 151.0], [177.091507, 166.0], [205.122696, 123.0], [217.123398, 127.0], [231.139099, 144.0], [259.134399, 357.0], [261.148712, 117.0], [273.149292, 137.0], [273.185608, 151.0], [275.16449, 168.0], [279.123291, 139.0], [291.159698, 211.0], [291.196411, 123.0], [303.12439, 129.0], [305.138885, 159.0], [317.175415, 244.0], [319.153992, 168.0], [335.14859, 225.0], [335.18631, 390.0], [337.164398, 187.0], [337.202698, 179.0], [361.169098, 112.0], [363.188385, 120.0], [379.179291, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 40.0 eV (delta mass: 327.2585 Da; putative annotation: N/A; putative formula: C19H37NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "586.281000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_I_MSMS:scan:6232", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353889", "EXTRACTSCAN": "32350", "SCANS": "32350", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-6000390000-1912bd399897d94be02a"}, "peaks": [[65.142403, 38.0], [65.144501, 16.0], [78.958702, 562.0], [96.969498, 84.0], [140.012604, 11.0], [146.568893, 11.0], [203.491302, 11.0], [259.023499, 62.0], [424.2276, 344.0], [466.238892, 12.0], [586.280884, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"RIBULOSE 1,5-BISPHOSPHATE\"\" (delta mass: 311.0231 Da; putative annotation: N/A; putative formula: C9H14NO7PS)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "620.001000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-06302018-2:scan:351", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353890", "EXTRACTSCAN": "32351", "SCANS": "32351", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2692557000-65ff237c9fba723e8b65"}, "peaks": [[78.959, 252.0], [88.937401, 81.0], [96.968399, 81.0], [120.969803, 81.0], [134.049698, 162.0], [146.986893, 81.0], [158.937393, 252.0], [160.795502, 81.0], [162.322403, 81.0], [166.208801, 81.0], [174.966095, 81.0], [176.949203, 81.0], [208.669907, 81.0], [210.9991, 81.0], [214.003601, 81.0], [214.664902, 81.0], [230.933701, 81.0], [254.927094, 81.0], [261.957703, 81.0], [263.820892, 81.0], [272.972107, 252.0], [275.982086, 81.0], [282.106201, 81.0], [290.971497, 162.0], [292.944611, 81.0], [294.696503, 81.0], [297.005707, 81.0], [310.029999, 81.0], [313.794708, 81.0], [315.294403, 81.0], [324.894287, 81.0], [328.062286, 162.0], [408.015503, 414.0], [417.289398, 81.0], [466.810211, 81.0], [472.653992, 81.0], [484.957214, 81.0], [487.974396, 81.0], [495.572205, 81.0], [504.756195, 81.0], [506.000305, 81.0], [522.050781, 252.0], [527.960388, 81.0], [533.296814, 81.0], [539.285889, 81.0], [540.072876, 162.0], [547.922424, 81.0], [602.010193, 81.0], [616.603577, 81.0], [620.019104, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 324.0836 Da; putative annotation: N/A; putative formula: C9H17N4O7P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "535.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2114", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353891", "EXTRACTSCAN": "32352", "SCANS": "32352", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2910000000-80a4ed221289349f0a0d"}, "peaks": [[57.0331, 17.0], [59.012501, 120.0], [61.986801, 36.0], [71.012497, 136.0], [73.028, 25.0], [81.032501, 17.0], [83.012299, 42.0], [85.028, 80.0], [87.007004, 25.0], [89.023003, 97.0], [91.799202, 22.0], [97.028297, 16.0], [99.007202, 24.0], [101.023003, 172.0], [102.239899, 17.0], [109.028198, 30.0], [113.023102, 83.0], [119.033401, 40.0], [121.028198, 218.0], [125.022903, 20.0], [127.001999, 23.0], [135.043793, 31.0], [137.0233, 29.0], [139.002106, 36.0], [150.031097, 21.0], [151.002304, 39.0], [151.038498, 61.0], [153.054504, 359.0], [161.044296, 34.0], [164.046402, 16.0], [164.083206, 124.0], [165.054596, 28.0], [165.091904, 30.0], [175.039902, 16.0], [179.034302, 20.0], [181.013901, 24.0], [182.0215, 87.0], [183.029297, 40.0], [193.051102, 28.0], [193.070801, 55.0], [197.044601, 999.0], [211.060104, 28.0], [224.032501, 16.0], [239.055801, 94.0], [250.733795, 18.0], [253.071503, 88.0], [255.066101, 79.0], [299.078613, 20.0], [327.144592, 25.0], [535.164612, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-acetyl-beta-D-galactosamine - 40.0 eV (delta mass: 14.0151 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "234.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:7_Lab_33_A15M_Neg_MS2_1_28_07_2021:scan:128", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353892", "EXTRACTSCAN": "32353", "SCANS": "32353", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zfr-7910000000-12f1dcb245092cdba252"}, "peaks": [[55.018902, 80.0], [58.028999, 360.0], [59.012501, 160.0], [59.013302, 160.0], [59.015701, 160.0], [67.017998, 80.0], [71.012001, 80.0], [71.020599, 80.0], [82.029602, 80.0], [82.034203, 80.0], [83.0196, 40.0], [83.0215, 40.0], [84.009903, 40.0], [84.046402, 40.0], [84.051102, 40.0], [85.032501, 40.0], [86.0224, 40.0], [86.0252, 120.0], [86.028999, 40.0], [87.011398, 40.0], [88.037598, 40.0], [88.971703, 40.0], [91.056999, 40.0], [92.9282, 40.0], [94.028297, 160.0], [94.031197, 80.0], [94.0401, 40.0], [94.043098, 40.0], [98.024803, 80.0], [99.943497, 40.0], [100.039398, 999.0], [100.042503, 240.0], [100.045601, 120.0], [100.0466, 120.0], [110.024803, 120.0], [112.037598, 160.0], [112.038597, 160.0], [112.040802, 160.0], [112.042999, 80.0], [121.946602, 80.0], [124.040199, 80.0], [126.056396, 80.0], [128.033493, 120.0], [128.035904, 160.0], [143.961807, 80.0], [197.908798, 80.0], [202.069107, 120.0], [234.155594, 200.0], [234.158798, 120.0], [234.210297, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 96.1028 Da; putative annotation: N/A; putative formula: C6H12N2O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.145000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_16-02:scan:2007", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353893", "EXTRACTSCAN": "32354", "SCANS": "32354", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-0900000000-908ceb6914a7b8436b32"}, "peaks": [[55.528599, 12.0], [66.662003, 13.0], [79.956902, 20.0], [104.277603, 15.0], [107.296303, 13.0], [110.554298, 15.0], [112.985603, 24.0], [117.848602, 17.0], [121.346001, 14.0], [122.636597, 15.0], [134.037399, 510.0], [135.040802, 41.0], [139.076599, 104.0], [140.912399, 17.0], [141.128403, 24.0], [148.881805, 16.0], [149.056198, 15.0], [149.060806, 999.0], [150.063904, 104.0], [153.5896, 16.0], [154.973099, 17.0], [175.040207, 56.0], [225.008408, 19.0], [233.923706, 15.0], [243.371902, 16.0], [274.121613, 18.0], [289.087585, 19.0], [289.144196, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 125.0718 Da; putative annotation: N/A; putative formula: C4H7N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "304.128000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_AAM_Blank_1:scan:2041", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353894", "EXTRACTSCAN": "32355", "SCANS": "32355", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9630000000-83e3ca46317b3ea72509"}, "peaks": [[74.025902, 25.0], [83.025398, 13.0], [89.024696, 999.0], [113.034897, 108.0], [125.036003, 85.0], [130.064804, 37.0], [131.056396, 37.0], [142.067001, 65.0], [164.075607, 37.0], [184.073303, 382.0], [214.084, 111.0], [260.103394, 263.0], [304.101196, 57.0], [304.127991, 19.0], [304.156586, 25.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 120.0214 Da; putative annotation: N/A; putative formula: C7H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "269.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:5395", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353895", "EXTRACTSCAN": "32356", "SCANS": "32356", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-5290000000-d303b6b5e003a0a780c0"}, "peaks": [[59.012798, 347.0], [60.992199, 66.0], [71.013, 93.0], [72.992104, 79.0], [75.007797, 110.0], [85.9655, 59.0], [87.007599, 115.0], [88.039497, 59.0], [89.023399, 867.0], [101.023903, 67.0], [111.044296, 59.0], [130.086899, 56.0], [131.034805, 52.0], [136.533096, 53.0], [163.061096, 280.0], [164.070908, 52.0], [181.100403, 55.0], [193.098801, 164.0], [195.115005, 68.0], [196.042603, 60.0], [199.159103, 62.0], [207.113602, 999.0], [209.045197, 98.0], [210.241501, 61.0], [222.340103, 59.0], [222.363205, 58.0], [223.082703, 126.0], [225.123993, 59.0], [239.103607, 65.0], [250.611801, 52.0], [260.582611, 52.0], [269.066406, 786.0], [269.115692, 458.0], [269.146698, 82.0], [269.212311, 199.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5,6-Dimethyl-1H-benzimidazole-2-thiol (delta mass: 31.8506 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "208.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2fr_neg:scan:14176", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353896", "EXTRACTSCAN": "32357", "SCANS": "32357", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-2900000000-12160658afa5f0aaf4da"}, "peaks": [[51.432899, 57.0], [52.191898, 54.0], [91.039803, 65.0], [92.222801, 95.0], [98.891197, 80.0], [100.295601, 72.0], [146.899002, 127.0], [161.617996, 76.0], [161.886795, 87.0], [176.909607, 999.0], [177.039902, 80.0], [208.255493, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 365.1375 Da; putative annotation: N/A; putative formula: C20H19N3O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "868.299000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-milk:scan:6587", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353897", "EXTRACTSCAN": "32358", "SCANS": "32358", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1323194740-a0255d0d0ccd6fbcc302"}, "peaks": [[61.986301, 149.0], [87.007301, 149.0], [111.005203, 85.0], [179.051407, 234.0], [191.028702, 149.0], [194.945007, 85.0], [263.081696, 234.0], [281.0867, 149.0], [300.04541, 85.0], [364.121887, 85.0], [382.129791, 383.0], [439.070404, 85.0], [454.175507, 149.0], [508.167603, 298.0], [525.924988, 85.0], [526.189392, 999.0], [527.22467, 64.0], [540.783203, 64.0], [574.793884, 85.0], [610.01532, 85.0], [628.194824, 64.0], [631.757385, 64.0], [657.969116, 85.0], [669.868225, 149.0], [671.8302, 85.0], [672.726624, 85.0], [676.822571, 85.0], [688.031006, 85.0], [706.25, 85.0], [716.723694, 85.0], [727.312317, 85.0], [734.721802, 85.0], [737.348816, 85.0], [747.934509, 85.0], [748.284302, 85.0], [752.731079, 85.0], [754.667908, 85.0], [763.259216, 85.0], [766.738098, 85.0], [790.276672, 234.0], [792.138611, 85.0], [796.677979, 85.0], [808.075195, 85.0], [808.318909, 85.0], [814.64032, 85.0], [814.784729, 85.0], [832.028381, 64.0], [832.742126, 85.0], [850.669678, 85.0], [868.282898, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 707.6781 Da; putative annotation: N/A; putative formula: C45H89NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "886.734000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085871:Mouse_Whole_Brain_CHCl3_Lip_ext_Neg_incl_list_CE20:scan:8823", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353898", "EXTRACTSCAN": "32359", "SCANS": "32359", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-1200000090-69a7db5d5f870c872b0f"}, "peaks": [[71.012604, 39.0], [89.023102, 132.0], [101.0233, 75.0], [113.023598, 43.0], [119.033798, 53.0], [143.034302, 32.0], [161.0448, 49.0], [179.055298, 95.0], [379.357788, 11.0], [678.676514, 53.0], [799.624817, 18.0], [826.652222, 64.0], [840.728577, 999.0], [886.547119, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 214.1003 Da; putative annotation: N/A; putative formula: C7H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "583.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_12:scan:2811", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353899", "EXTRACTSCAN": "32360", "SCANS": "32360", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00us-8910000000-ffa654ac00b728fa231e"}, "peaks": [[55.017799, 131.0], [57.033501, 169.0], [59.012798, 261.0], [71.012604, 251.0], [72.991898, 252.0], [73.028397, 999.0], [75.007599, 214.0], [78.957802, 198.0], [79.956299, 486.0], [80.964104, 601.0], [83.012703, 193.0], [85.028297, 282.0], [87.0075, 308.0], [93.0336, 156.0], [95.048698, 188.0], [97.028297, 413.0], [99.007896, 407.0], [99.0439, 267.0], [101.0233, 298.0], [109.028603, 273.0], [111.007599, 282.0], [111.0439, 231.0], [113.023399, 265.0], [113.059898, 165.0], [115.9198, 206.0], [116.927597, 373.0], [121.064598, 148.0], [123.044403, 214.0], [125.023499, 308.0], [127.0392, 205.0], [135.0811, 134.0], [137.059799, 270.0], [139.039093, 234.0], [141.054901, 154.0], [149.059799, 167.0], [151.039597, 156.0], [151.075394, 152.0], [153.054596, 239.0], [160.840393, 239.0], [161.059799, 139.0], [163.074799, 169.0], [165.055099, 186.0], [175.075897, 163.0], [177.054993, 173.0], [179.071198, 146.0], [187.076294, 134.0], [203.070999, 156.0], [218.966995, 543.0], [231.102997, 146.0], [583.206421, 615.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 693.7208 Da; putative annotation: N/A; putative formula: C49H91N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "854.766000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:518_SFG-WM_n:scan:6958", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353900", "EXTRACTSCAN": "32361", "SCANS": "32361", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-7931002000-10425acfb719ab8b7a30"}, "peaks": [[79.443001, 31.0], [83.012802, 47.0], [85.028503, 51.0], [89.023499, 999.0], [90.026901, 123.0], [91.027802, 46.0], [95.012901, 37.0], [97.484497, 27.0], [101.023399, 748.0], [102.026901, 106.0], [103.027802, 33.0], [106.290497, 23.0], [113.023399, 384.0], [114.026802, 56.0], [119.033798, 233.0], [138.7397, 25.0], [143.033997, 53.0], [239.237595, 53.0], [240.241806, 43.0], [253.216797, 124.0], [261.389008, 26.0], [280.264313, 148.0], [281.243896, 38.0], [281.268585, 97.0], [297.279785, 63.0], [305.06189, 66.0], [338.905304, 26.0], [363.362213, 75.0], [364.366302, 99.0], [393.368408, 42.0], [434.400909, 35.0], [435.402405, 79.0], [436.40451, 31.0], [663.511475, 31.0], [673.631287, 71.0], [674.640198, 318.0], [692.642273, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 712.5902 Da; putative annotation: N/A; putative formula: C48H76N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "873.636000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:925_SPC-WM_n:scan:6583", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353901", "EXTRACTSCAN": "32362", "SCANS": "32362", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0hga-5901003000-5d329f63b9d6fc2bea22"}, "peaks": [[78.958199, 58.0], [83.012901, 51.0], [85.028297, 53.0], [87.007698, 40.0], [89.023598, 999.0], [90.027199, 39.0], [95.013, 51.0], [101.016403, 49.0], [101.023499, 870.0], [102.026802, 72.0], [104.140099, 27.0], [113.015503, 36.0], [113.023697, 411.0], [114.026604, 47.0], [119.033897, 308.0], [131.033707, 79.0], [143.034195, 92.0], [161.043701, 44.0], [168.042999, 146.0], [179.054794, 38.0], [239.236603, 53.0], [280.264404, 92.0], [281.268311, 73.0], [305.037903, 89.0], [305.075989, 28.0], [308.258209, 44.0], [337.347412, 87.0], [338.351013, 46.0], [366.349487, 29.0], [367.355988, 33.0], [383.353088, 45.0], [384.3573, 37.0], [395.109314, 30.0], [408.383514, 58.0], [409.387695, 69.0], [446.703888, 26.0], [524.158813, 34.0], [646.611328, 97.0], [647.618225, 525.0], [665.511719, 29.0], [665.622986, 137.0], [813.671387, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 287.1809 Da; putative annotation: N/A; putative formula: C18H26NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_90LM_GW-4579-Corv-LM_1_Rg70to1050-CE102040-leaf-S1_Run29:scan:1893", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353902", "EXTRACTSCAN": "32363", "SCANS": "32363", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-6302900000-0a89006375281ba56950"}, "peaks": [[52.3503, 20.0], [54.250198, 21.0], [59.013199, 999.0], [60.016602, 112.0], [60.019199, 17.0], [60.136101, 17.0], [61.987701, 35.0], [66.013702, 19.0], [71.013298, 101.0], [73.809303, 21.0], [79.889603, 24.0], [89.0242, 190.0], [90.027802, 48.0], [92.686096, 22.0], [99.304199, 26.0], [101.024498, 76.0], [108.814201, 25.0], [113.024399, 41.0], [119.035004, 129.0], [120.038101, 41.0], [129.114594, 25.0], [129.509094, 26.0], [143.034897, 26.0], [144.545502, 22.0], [149.096893, 28.0], [161.045898, 51.0], [167.107605, 109.0], [168.110901, 118.0], [179.056, 105.0], [180.058899, 34.0], [192.951904, 23.0], [217.014999, 35.0], [236.583603, 23.0], [244.727295, 28.0], [272.027496, 28.0], [301.030212, 111.0], [302.034088, 152.0], [303.036713, 230.0], [304.045593, 66.0], [319.826904, 28.0], [401.059204, 24.0], [405.213287, 80.0], [406.216614, 720.0], [424.075409, 29.0], [433.787598, 29.0], [466.096191, 853.0], [466.237091, 686.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Aceroside VII (delta mass: 120.052 Da; putative annotation: N/A; putative formula: C3H8N2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "581.270000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-3-Neg_01_5815:scan:4451", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353903", "EXTRACTSCAN": "32364", "SCANS": "32364", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0600930000-1d4f4a33313e42991fce"}, "peaks": [[95.012604, 266.0], [103.039299, 76.0], [112.986504, 104.0], [113.023804, 662.0], [119.037697, 166.0], [131.031204, 135.0], [143.033905, 179.0], [162.575806, 56.0], [163.050201, 92.0], [163.062897, 124.0], [175.023895, 170.0], [179.058701, 154.0], [186.877594, 46.0], [193.052994, 109.0], [194.905899, 52.0], [248.201294, 50.0], [287.873688, 46.0], [311.433197, 59.0], [331.6315, 65.0], [371.254089, 48.0], [419.198608, 999.0], [419.651794, 76.0], [419.700806, 205.0], [419.884308, 61.0], [420.723602, 107.0], [421.713013, 100.0], [439.060486, 50.0], [439.319611, 322.0], [439.643707, 59.0], [440.225311, 50.0], [440.326202, 67.0], [441.33139, 102.0], [459.088593, 104.0], [460.709808, 48.0], [461.218994, 87.0], [470.173187, 102.0], [474.584015, 46.0], [481.277802, 70.0], [486.966888, 59.0], [496.055908, 85.0], [499.311005, 67.0], [537.26001, 105.0], [549.268921, 74.0], [557.762878, 96.0], [558.249878, 403.0], [558.89563, 81.0], [559.051025, 50.0], [559.251099, 128.0], [579.075684, 76.0], [579.30072, 80.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100709 DL-Glyceraldehyde 3-phosphate|Glyceraldehyde-3P (delta mass: 60.0126 Da; putative annotation: N/A; putative formula: C2H5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "229.003000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240616_NEG_B2:scan:200", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353904", "EXTRACTSCAN": "32365", "SCANS": "32365", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004j-6190000000-18f12b0e3421b8d5a8f7"}, "peaks": [[59.014099, 16.0], [78.959503, 26.0], [80.9655, 14.0], [89.024902, 15.0], [96.960602, 679.0], [96.969398, 44.0], [138.9711, 81.0], [168.982101, 136.0], [170.884995, 13.0], [210.957397, 18.0], [210.992599, 23.0], [228.971497, 18.0], [228.977295, 14.0], [229.003296, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 937.8855 Da; putative annotation: N/A; putative formula: C63H111N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1116.940000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:393_SPC-WM_n:scan:10228", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353905", "EXTRACTSCAN": "32366", "SCANS": "32366", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06si-4947102000-0a37663a04b66a43293b"}, "peaks": [[83.0131, 582.0], [85.028603, 95.0], [89.023804, 423.0], [101.023697, 501.0], [113.023697, 925.0], [119.034203, 160.0], [124.260803, 79.0], [131.035095, 92.0], [143.033905, 102.0], [149.557999, 66.0], [160.692505, 69.0], [161.045303, 72.0], [279.231415, 73.0], [280.264313, 111.0], [281.248108, 636.0], [295.264587, 168.0], [297.019012, 83.0], [302.859009, 79.0], [305.026093, 188.0], [309.279694, 999.0], [323.294708, 301.0], [333.555298, 83.0], [406.368805, 172.0], [440.784698, 85.0], [644.598877, 255.0], [662.598999, 98.0], [672.629517, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose (delta mass: 778.4502 Da; putative annotation: N/A; putative formula: C40H54N14O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1119.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ143_neg_1:scan:3741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353906", "EXTRACTSCAN": "32367", "SCANS": "32367", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ii-3900161302-7193b2ac9c63d92b2aa5"}, "peaks": [[83.012703, 39.0], [85.028503, 169.0], [87.007698, 24.0], [89.023201, 186.0], [95.013, 128.0], [97.028503, 72.0], [100.039597, 24.0], [101.023399, 209.0], [112.039001, 37.0], [113.023399, 492.0], [119.034103, 24.0], [124.015701, 515.0], [125.023697, 145.0], [126.904297, 33.0], [131.033905, 42.0], [141.017593, 23.0], [142.025894, 31.0], [143.033798, 95.0], [149.304703, 23.0], [161.0448, 290.0], [179.055496, 29.0], [225.144104, 30.0], [225.165802, 27.0], [259.009613, 24.0], [262.093292, 29.0], [287.077515, 28.0], [459.348511, 414.0], [487.345093, 29.0], [555.3703, 55.0], [567.369019, 428.0], [585.38031, 999.0], [585.48822, 38.0], [603.391113, 203.0], [621.398682, 33.0], [627.391418, 42.0], [645.400879, 56.0], [735.434875, 138.0], [747.433105, 327.0], [753.443909, 158.0], [765.439575, 107.0], [777.450073, 105.0], [783.453674, 26.0], [795.453796, 74.0], [897.483887, 118.0], [909.486572, 256.0], [915.496887, 349.0], [957.507324, 122.0], [1059.536987, 171.0], [1077.555298, 97.0], [1119.568359, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid (delta mass: 378.9889 Da; putative annotation: N/A; putative formula: C9H9N5O8S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "687.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-ZH4-0803-NEG:scan:1362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353907", "EXTRACTSCAN": "32368", "SCANS": "32368", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053i-0104924000-2cb14b34a95b390f9255"}, "peaks": [[140.914993, 176.0], [170.048492, 374.0], [224.945297, 85.0], [292.924713, 64.0], [308.962494, 999.0], [377.98819, 146.0], [395.998901, 187.0], [410.009491, 418.0], [418.019501, 192.0], [436.030212, 647.0], [461.988312, 40.0], [462.003387, 81.0], [480.014008, 859.0], [498.027313, 587.0], [563.090088, 268.0], [581.072571, 136.0], [589.009277, 137.0], [589.129272, 137.0], [625.098511, 188.0], [669.072876, 194.0], [687.08429, 702.0], [687.108521, 246.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetylneuraminic acid - 30.0 eV (delta mass: 94.0142 Da; putative annotation: N/A; putative formula: H-2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "402.113000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab1_A15M_Neg_MS2_rep3:scan:213", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353908", "EXTRACTSCAN": "32369", "SCANS": "32369", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0j4i-5941000000-327c93cbfd874742553b"}, "peaks": [[78.196198, 39.0], [78.917603, 541.0], [78.958, 84.0], [80.915703, 493.0], [83.012604, 90.0], [85.028198, 101.0], [87.007301, 201.0], [89.023201, 173.0], [94.029404, 46.0], [96.958603, 52.0], [99.0075, 67.0], [99.044098, 64.0], [100.039299, 349.0], [101.023201, 456.0], [109.028503, 46.0], [110.974602, 164.0], [112.0392, 278.0], [113.023201, 129.0], [117.920898, 51.0], [119.0336, 563.0], [127.038803, 222.0], [128.034103, 70.0], [142.049393, 330.0], [145.049103, 203.0], [152.903198, 51.0], [160.059601, 59.0], [161.044693, 50.0], [170.044693, 60.0], [202.070099, 288.0], [204.083893, 51.0], [220.080093, 111.0], [262.090302, 999.0], [273.566589, 50.0], [290.085388, 60.0], [346.193115, 52.0], [364.120697, 72.0], [366.135803, 358.0], [402.114014, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of trans-3'-Hydroxycotinine O-.beta.-D-glucuronide (delta mass: 242.2007 Da; putative annotation: N/A; putative formula: C13H26N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "609.315000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088371:FEP2060_1:scan:2708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353909", "EXTRACTSCAN": "32370", "SCANS": "32370", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05di-9100000000-31be82f4b3eec2b96b96"}, "peaks": [[53.217201, 88.0], [55.018799, 174.0], [57.034302, 242.0], [58.8974, 89.0], [59.013802, 259.0], [60.4235, 89.0], [71.013802, 445.0], [75.008904, 999.0], [84.152702, 101.0], [85.029701, 208.0], [130.615997, 103.0], [134.5746, 104.0], [180.558197, 157.0], [241.284103, 115.0], [259.202606, 108.0], [419.808502, 138.0], [473.651794, 139.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 94.0786 Da; putative annotation: N/A; putative formula: C7H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "287.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F9:scan:179", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353910", "EXTRACTSCAN": "32371", "SCANS": "32371", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-7590000000-745574c3ca1237ebcacd"}, "peaks": [[57.033901, 167.0], [59.013199, 700.0], [61.626598, 107.0], [63.9137, 101.0], [70.7882, 107.0], [71.013298, 193.0], [75.007698, 131.0], [83.050102, 174.0], [85.029297, 210.0], [87.008598, 116.0], [87.0448, 125.0], [97.0298, 147.0], [111.081497, 118.0], [115.040298, 213.0], [125.060898, 196.0], [134.047195, 202.0], [135.051193, 250.0], [137.097198, 210.0], [139.076996, 136.0], [153.092194, 133.0], [183.102295, 122.0], [207.103607, 174.0], [209.736099, 116.0], [225.077896, 147.0], [227.093399, 192.0], [229.108002, 230.0], [269.10321, 132.0], [287.114899, 617.0], [287.151215, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 290.0438 Da; putative annotation: N/A; putative formula: C15H6N4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088062:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep1:scan:368", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353911", "EXTRACTSCAN": "32372", "SCANS": "32372", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-5422900000-3898fc7d55dd79d81e3b"}, "peaks": [[57.033798, 75.0], [59.013, 234.0], [67.492996, 70.0], [71.013, 183.0], [72.992302, 173.0], [73.028702, 89.0], [76.694702, 72.0], [80.964401, 136.0], [85.028801, 98.0], [87.008003, 130.0], [87.693901, 81.0], [89.023804, 104.0], [89.284599, 63.0], [99.008003, 75.0], [101.023697, 108.0], [113.023697, 134.0], [118.655403, 62.0], [121.064903, 65.0], [125.023804, 115.0], [127.039597, 113.0], [137.060501, 72.0], [141.475998, 61.0], [163.060501, 82.0], [170.857101, 67.0], [176.920105, 65.0], [178.123795, 65.0], [189.091202, 78.0], [190.815704, 62.0], [193.086197, 75.0], [217.755203, 118.0], [217.767899, 332.0], [240.987106, 74.0], [292.368591, 68.0], [303.357788, 358.0], [303.378815, 146.0], [337.090515, 87.0], [365.125214, 90.0], [409.116211, 105.0], [409.148285, 91.0], [427.124115, 162.0], [427.157806, 96.0], [453.062714, 105.0], [453.103302, 91.0], [471.072998, 531.0], [471.113586, 999.0], [471.150299, 431.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ?-L-Fucopyranose - 40.0 eV (delta mass: 314.1732 Da; putative annotation: N/A; putative formula: C16H26O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "477.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081215:neg-MSMS-TOP20-colza-2:scan:3506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353912", "EXTRACTSCAN": "32373", "SCANS": "32373", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9100000000-e586de41531767a8b681"}, "peaks": [[57.0345, 106.0], [59.013302, 154.0], [59.013699, 234.0], [59.014099, 234.0], [59.014599, 148.0], [61.9874, 145.0], [61.9879, 237.0], [61.9883, 284.0], [61.9888, 209.0], [61.9893, 116.0], [71.013496, 114.0], [71.014099, 104.0], [73.029297, 144.0], [73.0299, 120.0], [87.0075, 191.0], [87.008301, 293.0], [87.009102, 282.0], [87.009804, 175.0], [89.023903, 117.0], [89.024696, 113.0], [95.950302, 140.0], [95.951202, 255.0], [95.952103, 359.0], [95.953003, 309.0], [95.953903, 182.0], [96.957298, 172.0], [96.958199, 457.0], [96.959099, 772.0], [96.959999, 999.0], [96.960899, 775.0], [96.961899, 449.0], [96.962799, 131.0], [99.044601, 132.0], [99.045601, 113.0], [113.060799, 103.0], [116.926697, 200.0], [116.927902, 310.0], [116.9291, 315.0], [116.930298, 202.0], [127.038902, 110.0], [127.040199, 125.0], [145.049606, 123.0], [145.0513, 116.0], [159.065094, 121.0], [159.067001, 104.0], [431.228607, 140.0], [431.237091, 156.0], [477.228912, 129.0], [477.2388, 149.0], [477.248688, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-acetic acid (delta mass: 51.0103 Da; putative annotation: N/A; putative formula: C3HN)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "225.066000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON3_neg-rf:scan:3129", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353913", "EXTRACTSCAN": "32374", "SCANS": "32374", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6900000000-d1e8b89fb70c37c463e8"}, "peaks": [[36.9669, 58.0], [41.996101, 116.0], [42.995602, 50.0], [44.995899, 50.0], [49.175499, 50.0], [57.033501, 50.0], [57.997002, 50.0], [59.011799, 289.0], [60.992001, 50.0], [61.984901, 231.0], [65.000504, 50.0], [68.018097, 116.0], [70.870903, 50.0], [74.019096, 50.0], [74.985901, 50.0], [80.916, 50.0], [81.027298, 58.0], [82.025902, 50.0], [84.970497, 58.0], [91.022202, 50.0], [92.998497, 58.0], [95.0439, 173.0], [98.987503, 58.0], [109.008499, 58.0], [110.017403, 58.0], [118.040703, 58.0], [118.987801, 231.0], [122.027, 50.0], [123.027298, 50.0], [125.038597, 50.0], [126.9077, 50.0], [134.947296, 50.0], [136.004105, 50.0], [137.054993, 116.0], [139.043198, 50.0], [139.999298, 58.0], [149.013107, 116.0], [151.008102, 58.0], [157.002197, 58.0], [165.042892, 58.0], [170.043503, 50.0], [179.034897, 50.0], [180.081894, 58.0], [181.077194, 999.0], [181.198303, 50.0], [182.063904, 50.0], [183.133102, 50.0], [191.005997, 58.0], [208.986496, 50.0], [224.782196, 58.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 96.0576 Da; putative annotation: N/A; putative formula: C6H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "289.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F2_neg_2:scan:829", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353914", "EXTRACTSCAN": "32375", "SCANS": "32375", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9580000000-94055770f77c9b348aee"}, "peaks": [[59.012798, 238.0], [71.012802, 186.0], [72.992104, 419.0], [73.028503, 263.0], [75.007698, 138.0], [83.049202, 128.0], [85.028603, 214.0], [87.007599, 412.0], [87.0438, 131.0], [89.023697, 148.0], [89.502899, 147.0], [95.0495, 132.0], [97.028397, 156.0], [97.065102, 133.0], [99.0438, 214.0], [108.226501, 104.0], [113.023399, 166.0], [113.0597, 180.0], [113.789803, 111.0], [123.044403, 128.0], [125.059799, 298.0], [138.842896, 105.0], [139.038803, 137.0], [139.075699, 318.0], [141.054092, 216.0], [157.049606, 135.0], [225.637207, 250.0], [227.091599, 188.0], [245.1297, 373.0], [271.082703, 252.0], [271.11499, 119.0], [289.088409, 649.0], [289.124603, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Benserazide (delta mass: 204.0718 Da; putative annotation: N/A; putative formula: C11H12N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "460.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_4_2:scan:1857", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353915", "EXTRACTSCAN": "32376", "SCANS": "32376", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1911100000-44207b16cc2b579c7b4d"}, "peaks": [[74.024002, 206.0], [104.0355, 177.0], [118.050301, 999.0], [256.10141, 104.0], [296.045105, 75.0], [341.105896, 160.0], [460.166595, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-DIHYDROXYPHENYL GLYCOL (delta mass: 72.0933 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:4025", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353916", "EXTRACTSCAN": "32377", "SCANS": "32377", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01xt-5930000000-b7da9a06d50c78c41057"}, "peaks": [[41.998402, 109.0], [44.996498, 109.0], [57.0299, 109.0], [59.007099, 437.0], [61.984501, 219.0], [62.750301, 94.0], [65.992996, 109.0], [71.0504, 109.0], [74.017502, 109.0], [75.0317, 94.0], [82.0242, 94.0], [83.046997, 219.0], [85.032303, 109.0], [88.035202, 94.0], [89.018997, 94.0], [91.015099, 109.0], [92.994003, 109.0], [97.057198, 219.0], [99.941597, 219.0], [111.082497, 109.0], [114.964104, 859.0], [116.945, 109.0], [123.036301, 109.0], [125.020897, 109.0], [126.011299, 109.0], [130.9944, 109.0], [132.972305, 109.0], [133.0793, 109.0], [135.014008, 109.0], [151.023407, 109.0], [152.7276, 94.0], [158.960999, 219.0], [161.092606, 109.0], [169.042297, 109.0], [177.129196, 109.0], [178.014999, 109.0], [179.139999, 663.0], [180.942795, 109.0], [184.003006, 94.0], [195.134003, 437.0], [197.153503, 328.0], [198.996902, 94.0], [204.968903, 94.0], [205.111801, 94.0], [222.860306, 109.0], [223.137405, 999.0], [224.3293, 94.0], [225.0224, 219.0], [241.013504, 109.0], [241.137894, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gln-Gly (delta mass: 110.0733 Da; putative annotation: N/A; putative formula: C7H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "312.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097000_n:scan:991", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353917", "EXTRACTSCAN": "32378", "SCANS": "32378", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024r-6921000000-5207d61c5a46986a0872"}, "peaks": [[58.028301, 34.0], [60.9748, 19.0], [70.028297, 30.0], [72.6306, 15.0], [74.023201, 999.0], [87.054901, 186.0], [87.2938, 16.0], [87.425301, 20.0], [99.054901, 34.0], [102.854103, 17.0], [109.064697, 50.0], [113.034302, 148.0], [118.206902, 16.0], [125.034599, 47.0], [127.050003, 646.0], [127.074699, 21.0], [137.541794, 17.0], [140.081497, 113.0], [141.065598, 210.0], [158.0923, 316.0], [158.104202, 30.0], [185.055405, 125.0], [195.065094, 21.0], [197.128906, 55.0], [202.082397, 193.0], [237.124298, 342.0], [268.166992, 44.0], [312.156097, 364.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Amino-4-pyridinol (delta mass: 70.9896 Da; putative annotation: N/A; putative formula: C2H2NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "180.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T34_Pre:scan:6407", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353918", "EXTRACTSCAN": "32379", "SCANS": "32379", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-0900000000-f53f1e15df06400f2b36"}, "peaks": [[59.013199, 51.0], [71.013298, 39.0], [89.024101, 32.0], [90.997803, 18.0], [92.993401, 19.0], [93.034302, 13.0], [101.0243, 11.0], [108.045403, 999.0], [109.048698, 84.0], [112.985603, 19.0], [121.029701, 11.0], [134.988098, 30.0], [136.983597, 63.0], [137.024506, 11.0], [149.024399, 53.0], [152.035202, 883.0], [153.038498, 91.0], [180.030197, 41.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 188.0844 Da; putative annotation: N/A; putative formula: C5H12N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "557.152000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab15_A5M_Neg_MS2_rep1:scan:1584", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353919", "EXTRACTSCAN": "32380", "SCANS": "32380", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9700080000-918e4e8acafcfd4daff7"}, "peaks": [[57.033798, 136.0], [59.013, 212.0], [71.013199, 153.0], [72.991997, 299.0], [73.028702, 184.0], [75.008003, 96.0], [78.958397, 90.0], [79.956299, 271.0], [80.964401, 444.0], [85.028603, 174.0], [87.008003, 235.0], [95.049599, 85.0], [96.959099, 87.0], [97.0289, 131.0], [99.007698, 98.0], [99.044701, 118.0], [101.023697, 102.0], [107.049301, 87.0], [109.028801, 97.0], [109.065498, 113.0], [111.007797, 123.0], [111.044197, 79.0], [113.023804, 183.0], [113.059898, 93.0], [115.003098, 84.0], [123.044601, 97.0], [125.023499, 121.0], [125.060303, 94.0], [137.060303, 102.0], [139.0392, 132.0], [139.075302, 84.0], [141.055099, 85.0], [151.0392, 83.0], [151.076096, 87.0], [153.054993, 127.0], [163.076004, 83.0], [179.070694, 87.0], [181.049805, 82.0], [205.087296, 99.0], [303.370697, 99.0], [477.177887, 92.0], [495.149811, 85.0], [495.185303, 103.0], [513.16272, 154.0], [513.200195, 135.0], [539.137573, 143.0], [539.177979, 165.0], [557.141724, 999.0], [557.184021, 927.0], [557.226379, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 274.1206 Da; putative annotation: N/A; putative formula: C16H18O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.182000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep1:scan:3978", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353920", "EXTRACTSCAN": "32381", "SCANS": "32381", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-8900140000-fbb58ef2b474f87d1ecd"}, "peaks": [[57.034401, 165.0], [59.013699, 429.0], [71.013802, 155.0], [72.993103, 346.0], [73.029503, 490.0], [75.008698, 147.0], [80.965103, 156.0], [81.034698, 119.0], [83.050201, 101.0], [85.029503, 202.0], [87.008797, 408.0], [87.045097, 145.0], [95.050301, 134.0], [97.029404, 202.0], [99.008698, 218.0], [99.045097, 228.0], [101.024399, 146.0], [109.065697, 120.0], [111.008698, 169.0], [111.045097, 214.0], [113.0243, 220.0], [113.060799, 110.0], [116.928596, 692.0], [121.065804, 116.0], [123.045097, 171.0], [123.081596, 116.0], [125.024498, 165.0], [125.060898, 134.0], [129.019501, 115.0], [135.081604, 118.0], [137.060806, 207.0], [139.040405, 143.0], [149.060699, 118.0], [149.097198, 110.0], [151.076599, 160.0], [153.055603, 105.0], [163.076797, 131.0], [165.092499, 147.0], [179.071701, 117.0], [219.102905, 102.0], [243.102798, 104.0], [273.113586, 102.0], [347.149902, 129.0], [449.182312, 120.0], [465.177002, 105.0], [467.156708, 343.0], [467.1922, 215.0], [511.144104, 818.0], [511.18161, 999.0], [511.218201, 242.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 165.0522 Da; putative annotation: N/A; putative formula: C3H3N9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T31_Pre:scan:5645", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353921", "EXTRACTSCAN": "32382", "SCANS": "32382", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-6efaaacbb30541c55846"}, "peaks": [[55.028, 79.0], [55.562599, 71.0], [56.8046, 64.0], [57.192299, 65.0], [57.981499, 75.0], [59.013199, 151.0], [59.049099, 73.0], [71.013397, 142.0], [82.568298, 98.0], [90.150497, 96.0], [91.911903, 178.0], [91.914902, 154.0], [100.022697, 85.0], [104.973503, 93.0], [109.5784, 86.0], [113.024399, 147.0], [118.381203, 84.0], [119.050003, 121.0], [124.522598, 81.0], [124.952797, 82.0], [135.045303, 127.0], [155.995895, 83.0], [163.039703, 999.0], [164.043198, 154.0], [169.014496, 97.0], [190.515198, 89.0], [258.083099, 92.0], [299.265594, 98.0], [332.049011, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-bis(3,4-dihydroxyphenyl)heptan-3-one (delta mass: 33.0185 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "362.158000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T2_Pre:scan:9879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353922", "EXTRACTSCAN": "32383", "SCANS": "32383", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c0r-6964000000-456768c81e6566a3caef"}, "peaks": [[63.743099, 20.0], [67.6073, 20.0], [70.514603, 20.0], [71.180099, 24.0], [83.050003, 999.0], [84.053299, 325.0], [85.0541, 114.0], [85.056702, 66.0], [91.911903, 33.0], [91.914398, 34.0], [95.050003, 48.0], [95.1968, 22.0], [103.122398, 21.0], [109.029602, 477.0], [110.032997, 294.0], [111.0336, 54.0], [121.029602, 574.0], [122.032997, 348.0], [123.0336, 75.0], [123.036903, 60.0], [128.436203, 24.0], [130.068298, 22.0], [147.045395, 87.0], [148.048492, 54.0], [149.050797, 22.0], [157.854904, 23.0], [158.978897, 45.0], [177.055298, 39.0], [187.958206, 25.0], [190.409698, 21.0], [193.908798, 26.0], [201.113205, 79.0], [205.087006, 272.0], [206.090302, 297.0], [207.092499, 286.0], [208.095703, 69.0], [215.035095, 89.0], [227.184906, 24.0], [237.113297, 69.0], [238.116699, 190.0], [239.118698, 257.0], [250.117401, 26.0], [276.783813, 23.0], [282.570709, 24.0], [310.877014, 26.0], [322.561401, 25.0], [329.129913, 75.0], [361.155914, 815.0], [362.15799, 203.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Formoterol (delta mass: 104.0233 Da; putative annotation: N/A; putative formula: C3N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.190000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:E11_GE11_01_3050:scan:359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353923", "EXTRACTSCAN": "32384", "SCANS": "32384", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0640900000-8b703de40d98724c93a4"}, "peaks": [[87.824203, 47.0], [120.048599, 110.0], [121.0289, 124.0], [146.061493, 514.0], [161.933304, 24.0], [250.084198, 120.0], [267.111298, 146.0], [279.115601, 90.0], [280.135986, 176.0], [312.991394, 52.0], [400.781799, 52.0], [401.183105, 999.0], [402.425995, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 130.1149 Da; putative annotation: N/A; putative formula: C11H14O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "321.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_057:scan:3433", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353924", "EXTRACTSCAN": "32385", "SCANS": "32385", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ae9-9771000000-43cebd28b8ce3929dbd0"}, "peaks": [[54.134499, 124.0], [55.800201, 93.0], [57.033401, 830.0], [59.012501, 724.0], [69.032997, 137.0], [71.013, 155.0], [71.049103, 215.0], [72.992104, 146.0], [73.027702, 355.0], [83.048798, 211.0], [87.044899, 145.0], [95.048599, 137.0], [97.028603, 176.0], [97.064102, 125.0], [99.042999, 122.0], [109.065498, 157.0], [111.0438, 145.0], [121.065804, 131.0], [123.079597, 153.0], [125.059402, 122.0], [147.115295, 143.0], [149.095001, 159.0], [161.095795, 120.0], [163.110596, 269.0], [165.090698, 118.0], [172.223694, 112.0], [173.096802, 141.0], [175.112305, 176.0], [177.090698, 153.0], [177.123505, 138.0], [182.557495, 121.0], [189.090393, 147.0], [189.125305, 324.0], [191.142197, 225.0], [201.129807, 175.0], [205.1194, 165.0], [205.158707, 198.0], [215.141998, 434.0], [233.152298, 999.0], [259.128815, 195.0], [277.13681, 423.0], [277.183594, 370.0], [309.378693, 117.0], [310.746887, 107.0], [321.165497, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 298.1215 Da; putative annotation: N/A; putative formula: C19H22O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "491.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F4_neg_1:scan:2169", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353925", "EXTRACTSCAN": "32386", "SCANS": "32386", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-9411000000-63749a844b52cfb9b971"}, "peaks": [[57.0336, 201.0], [59.012901, 390.0], [69.033401, 181.0], [71.012802, 175.0], [72.992104, 505.0], [73.028603, 743.0], [75.007698, 197.0], [79.956398, 602.0], [80.964203, 999.0], [81.033401, 232.0], [83.048897, 202.0], [85.028297, 181.0], [87.007797, 391.0], [95.0494, 195.0], [97.028503, 253.0], [99.007599, 142.0], [99.044098, 173.0], [101.023201, 220.0], [107.049103, 205.0], [109.028397, 164.0], [109.064796, 155.0], [111.0439, 227.0], [113.023102, 185.0], [113.0597, 122.0], [121.065102, 166.0], [123.043999, 159.0], [125.023697, 149.0], [125.0597, 164.0], [127.039001, 145.0], [135.080505, 174.0], [137.059601, 132.0], [139.039001, 161.0], [147.080505, 147.0], [149.059998, 160.0], [163.075806, 175.0], [201.0923, 148.0], [227.107605, 183.0], [229.086304, 147.0], [243.102997, 149.0], [253.123199, 143.0], [269.118713, 132.0], [299.129211, 146.0], [311.128387, 147.0], [313.108185, 142.0], [315.124298, 152.0], [329.139404, 180.0], [373.127289, 135.0], [373.172302, 124.0], [417.1633, 153.0], [461.143799, 150.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 677.4751 Da; putative annotation: N/A; putative formula: C38H55N13O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "856.531000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:806_SFG-WM_n:scan:5860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353926", "EXTRACTSCAN": "32387", "SCANS": "32387", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-5912002000-81825f347a6ffd1e9297"}, "peaks": [[78.958, 46.0], [85.028397, 57.0], [89.017899, 69.0], [89.023499, 999.0], [90.570396, 36.0], [101.023499, 769.0], [113.023399, 382.0], [119.033997, 272.0], [131.0336, 99.0], [143.033493, 96.0], [152.994598, 162.0], [179.054703, 74.0], [215.828003, 86.0], [278.248688, 132.0], [281.247986, 73.0], [283.263611, 90.0], [305.038696, 65.0], [307.765686, 43.0], [323.332886, 89.0], [338.190186, 41.0], [351.325714, 125.0], [354.487, 44.0], [369.335907, 49.0], [394.365814, 108.0], [487.32309, 59.0], [544.411621, 44.0], [630.580078, 495.0], [648.593384, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4,5-Dichloro-1H-pyrrole-2-carboxylic acid (delta mass: 58.1585 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "236.105000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P76:scan:20181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353927", "EXTRACTSCAN": "32388", "SCANS": "32388", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004l-0900000000-71efa3f96c0fd05a0daf"}, "peaks": [[104.268997, 86.0], [139.266006, 465.0], [148.054504, 241.0], [165.130798, 534.0], [176.079803, 741.0], [177.093307, 904.0], [177.095398, 646.0], [177.095398, 741.0], [177.938004, 95.0], [178.099197, 86.0], [192.099106, 620.0], [192.118896, 112.0], [192.121094, 999.0], [193.117905, 698.0], [193.120102, 517.0], [209.144196, 620.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 92.0262 Da; putative annotation: N/A; putative formula: C6H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:2880", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353928", "EXTRACTSCAN": "32389", "SCANS": "32389", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9351000000-5e7b7bb9cef66a0cc0ef"}, "peaks": [[57.0331, 65.0], [58.614899, 44.0], [59.012501, 373.0], [59.710999, 33.0], [65.212502, 39.0], [71.012497, 249.0], [73.028198, 46.0], [75.007401, 147.0], [79.956299, 103.0], [80.963997, 41.0], [85.028198, 368.0], [85.064499, 448.0], [86.313698, 42.0], [87.007401, 168.0], [89.023003, 114.0], [95.012497, 127.0], [99.007202, 187.0], [107.600197, 41.0], [109.028099, 84.0], [113.022903, 307.0], [117.018402, 98.0], [123.007698, 68.0], [129.018295, 54.0], [141.054794, 220.0], [177.054993, 101.0], [222.052902, 669.0], [237.076599, 999.0], [244.138794, 48.0], [317.032715, 273.0], [317.087585, 140.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 200.5963 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.574000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_M10_Blank_1:scan:3247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353929", "EXTRACTSCAN": "32390", "SCANS": "32390", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qc-1943320000-ef47f6a5e6bd2f7a0aba"}, "peaks": [[78.9589, 302.0], [96.969299, 46.0], [127.051804, 18.0], [128.036102, 80.0], [134.047195, 999.0], [150.042404, 472.0], [158.924393, 89.0], [162.978104, 40.0], [170.044098, 41.0], [174.978394, 31.0], [176.936905, 84.0], [192.990494, 240.0], [211.001297, 697.0], [254.949402, 50.0], [272.954712, 156.0], [290.967712, 107.0], [344.046204, 146.0], [346.056396, 468.0], [362.048401, 90.0], [408.018494, 95.0], [424.009003, 97.0], [442.049713, 480.0], [442.544312, 99.0], [509.279297, 71.0], [509.569, 444.0], [509.589111, 107.0], [510.071198, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(2,8-Dihydroxyquinolin-5-yl)ethan-1-one (delta mass: 70.0777 Da; putative annotation: N/A; putative formula: C5H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088336:201_p17_0min_VM_UR_Claudia_r1_DDA_NEG:scan:896", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353930", "EXTRACTSCAN": "32391", "SCANS": "32391", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-4900000000-7a54de04d26f9d54f73a"}, "peaks": [[69.043198, 28.0], [69.047302, 37.0], [69.050201, 40.0], [69.059898, 55.0], [69.064003, 54.0], [69.0672, 56.0], [69.069901, 40.0], [69.076401, 66.0], [69.081001, 31.0], [69.096199, 44.0], [69.101402, 42.0], [69.102898, 41.0], [69.108803, 27.0], [69.114197, 32.0], [69.134003, 51.0], [69.138, 28.0], [69.150597, 37.0], [70.963203, 28.0], [85.356903, 57.0], [91.947899, 52.0], [91.955399, 26.0], [91.962502, 38.0], [91.991898, 32.0], [92.000198, 30.0], [92.025497, 25.0], [92.050499, 32.0], [92.075897, 37.0], [120.247299, 40.0], [128.411407, 40.0], [128.424393, 35.0], [128.468094, 34.0], [128.481903, 26.0], [143.049698, 28.0], [143.104797, 29.0], [145.029404, 70.0], [146.037094, 265.0], [159.044998, 999.0], [161.061096, 26.0], [187.039703, 537.0], [191.820999, 38.0], [191.862, 65.0], [191.902695, 37.0], [191.991302, 26.0], [192.068893, 27.0], [192.0905, 31.0], [199.860001, 31.0], [200.743805, 42.0], [230.119003, 74.0], [239.660294, 30.0], [262.990295, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylose (delta mass: 118.0544 Da; putative annotation: N/A; putative formula: C5H11OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.100000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33_177-1-1_test1_dil50_NEG:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353931", "EXTRACTSCAN": "32392", "SCANS": "32392", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02tc-5970000000-817554aca6a8ee101495"}, "peaks": [[59.014099, 408.0], [63.934898, 49.0], [71.014198, 309.0], [71.024101, 53.0], [75.009003, 177.0], [78.919403, 69.0], [78.958702, 255.0], [85.030098, 336.0], [87.008904, 237.0], [89.024498, 262.0], [98.025101, 59.0], [99.009598, 120.0], [101.025101, 106.0], [113.025002, 609.0], [115.052101, 363.0], [125.776001, 51.0], [129.019897, 80.0], [140.038101, 61.0], [143.046707, 936.0], [144.031494, 139.0], [148.591293, 54.0], [149.0466, 179.0], [152.882507, 144.0], [161.057404, 638.0], [162.841599, 92.0], [186.866592, 121.0], [209.068207, 167.0], [230.815903, 172.0], [230.946701, 59.0], [248.821304, 626.0], [266.744293, 192.0], [266.833405, 385.0], [266.903687, 85.0], [267.006805, 101.0], [267.072906, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 183.0558 Da; putative annotation: N/A; putative formula: C7H10N3OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "686.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_P_aer_2_1:scan:2952", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353932", "EXTRACTSCAN": "32393", "SCANS": "32393", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-0122292000-a6cf7993c3c3689c6983"}, "peaks": [[59.013199, 67.0], [73.030197, 18.0], [89.0242, 10.0], [101.026703, 33.0], [113.029404, 61.0], [119.033501, 24.0], [119.040703, 35.0], [131.038605, 50.0], [143.036606, 13.0], [161.046494, 69.0], [179.056702, 266.0], [221.065308, 402.0], [221.083496, 21.0], [230.152695, 66.0], [263.084015, 117.0], [323.092896, 143.0], [332.105499, 118.0], [341.107788, 127.0], [374.115204, 56.0], [383.120392, 261.0], [404.127991, 160.0], [413.130188, 191.0], [418.7836, 59.0], [434.131409, 248.0], [434.160706, 15.0], [467.143402, 31.0], [485.14801, 56.0], [494.165009, 32.0], [503.154297, 65.0], [515.163391, 999.0], [515.664795, 115.0], [527.168396, 83.0], [545.173889, 455.0], [596.191284, 775.0], [596.690674, 159.0], [626.660583, 36.0], [647.210876, 239.0], [656.2052, 92.0], [665.218689, 74.0], [666.221008, 19.0], [668.763977, 37.0], [686.132629, 95.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 92.0627 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "317.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:1251", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353933", "EXTRACTSCAN": "32394", "SCANS": "32394", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9847000000-235259afd39a53056a3e"}, "peaks": [[57.0336, 82.0], [59.012901, 249.0], [71.012901, 98.0], [72.991997, 227.0], [73.028503, 221.0], [75.007896, 279.0], [83.049103, 67.0], [85.028503, 204.0], [87.007599, 134.0], [87.044197, 85.0], [95.049599, 106.0], [97.028603, 133.0], [99.044296, 102.0], [101.023102, 64.0], [101.059196, 62.0], [107.0495, 60.0], [109.065002, 54.0], [111.044098, 125.0], [113.023499, 100.0], [113.059898, 55.0], [115.0392, 90.0], [117.018501, 108.0], [121.065002, 57.0], [123.044296, 59.0], [123.080803, 57.0], [125.023399, 55.0], [125.060097, 80.0], [137.060104, 97.0], [139.038498, 67.0], [139.075607, 128.0], [153.054901, 65.0], [153.091003, 71.0], [161.045197, 94.0], [161.059692, 67.0], [167.070099, 73.0], [181.086105, 66.0], [195.066101, 80.0], [197.081299, 110.0], [220.113297, 247.0], [230.118805, 107.0], [255.115402, 136.0], [271.11911, 65.0], [273.124695, 130.0], [285.094604, 98.0], [299.112793, 107.0], [299.149994, 77.0], [303.148499, 58.0], [317.084198, 67.0], [317.122498, 999.0], [317.160889, 555.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBITOL (delta mass: 203.0795 Da; putative annotation: N/A; putative formula: C8H13NO5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "354.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353934", "EXTRACTSCAN": "32395", "SCANS": "32395", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-2910000000-83be61ee530fed173299"}, "peaks": [[56.3302, 21.0], [59.012798, 127.0], [63.479698, 20.0], [67.8162, 25.0], [71.012703, 139.0], [72.016296, 32.0], [74.015404, 24.0], [84.044601, 39.0], [89.023399, 199.0], [90.026604, 30.0], [100.039597, 43.0], [101.023499, 130.0], [102.026604, 27.0], [111.007896, 64.0], [113.0233, 42.0], [119.034103, 95.0], [128.034302, 213.0], [130.086395, 28.0], [133.050003, 157.0], [138.209106, 24.0], [154.0616, 58.0], [161.044601, 65.0], [174.076401, 229.0], [176.027603, 56.0], [176.056, 46.0], [181.684204, 25.0], [192.033096, 999.0], [192.048996, 24.0], [234.044006, 33.0], [239.067093, 61.0], [263.957489, 62.0], [264.054413, 141.0], [308.012787, 35.0], [308.053314, 41.0], [335.983398, 25.0], [354.109406, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 196.0895 Da; putative annotation: N/A; putative formula: C7H12N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_20:scan:2089", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353935", "EXTRACTSCAN": "32396", "SCANS": "32396", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01e9-9720020000-b0345b977707a227a5e9"}, "peaks": [[59.012798, 276.0], [71.012802, 197.0], [72.991898, 291.0], [73.028397, 459.0], [75.007698, 191.0], [79.956497, 632.0], [80.964203, 999.0], [83.012802, 120.0], [85.028503, 161.0], [87.007599, 188.0], [94.9795, 140.0], [95.048599, 113.0], [99.007599, 244.0], [99.044197, 179.0], [107.049301, 180.0], [109.028603, 200.0], [110.024002, 146.0], [111.007698, 179.0], [113.023399, 199.0], [113.059402, 123.0], [116.927696, 202.0], [121.064903, 167.0], [123.044403, 172.0], [125.023598, 231.0], [125.0606, 127.0], [129.018097, 135.0], [133.064896, 141.0], [135.044403, 113.0], [137.059006, 130.0], [139.039093, 202.0], [145.064697, 133.0], [149.059998, 148.0], [151.0392, 127.0], [153.055298, 133.0], [161.058807, 121.0], [165.054993, 130.0], [201.091599, 163.0], [205.051498, 115.0], [213.091202, 131.0], [225.935806, 195.0], [227.107895, 131.0], [241.086899, 138.0], [253.123703, 159.0], [315.125488, 121.0], [369.134003, 110.0], [415.174591, 119.0], [489.151306, 121.0], [521.19281, 131.0], [533.148071, 136.0], [565.158325, 871.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-Trehalose (delta mass: 106.0784 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_28LM_BESC-307-Corv-LM_3_Rg80to1200-CE205060-leaf-S1_Run273:scan:1366", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353936", "EXTRACTSCAN": "32397", "SCANS": "32397", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-1980100000-2b856d25575aac224c60"}, "peaks": [[71.013802, 152.0], [73.029404, 26.0], [85.029503, 76.0], [87.008698, 11.0], [89.024399, 137.0], [95.013802, 15.0], [97.029503, 13.0], [99.008698, 13.0], [101.024399, 120.0], [113.024498, 104.0], [119.035004, 81.0], [123.045197, 24.0], [123.081596, 66.0], [125.024399, 12.0], [131.035004, 13.0], [135.045303, 36.0], [135.081604, 21.0], [136.053101, 18.0], [139.076508, 21.0], [143.035004, 35.0], [147.045303, 11.0], [148.053101, 25.0], [149.045502, 11.0], [151.076508, 284.0], [151.1129, 20.0], [159.029907, 19.0], [160.089294, 27.0], [161.045593, 222.0], [161.097305, 98.0], [163.076599, 174.0], [165.092194, 70.0], [168.0793, 16.0], [173.097107, 20.0], [175.1129, 14.0], [177.092194, 59.0], [179.056198, 150.0], [179.107803, 182.0], [187.076599, 17.0], [188.084396, 87.0], [193.123596, 18.0], [202.078796, 117.0], [202.095901, 32.0], [202.100601, 15.0], [203.107803, 686.0], [221.118301, 999.0], [221.1306, 17.0], [221.137695, 15.0], [383.171387, 150.0], [401.181702, 237.0], [447.187103, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 318.1472 Da; putative annotation: N/A; putative formula: C11H22N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "481.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_M_NEG_MS2_rep3:scan:4464", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353937", "EXTRACTSCAN": "32398", "SCANS": "32398", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9611800000-90161ef52b6b96cdff34"}, "peaks": [[57.0345, 203.0], [59.013802, 406.0], [71.014, 151.0], [72.993202, 350.0], [73.029602, 551.0], [75.008904, 159.0], [79.957603, 114.0], [80.965302, 231.0], [83.0504, 116.0], [85.029701, 135.0], [87.008904, 315.0], [87.045197, 170.0], [95.0504, 134.0], [96.960297, 116.0], [97.0298, 155.0], [99.009003, 150.0], [99.045197, 173.0], [101.024597, 204.0], [107.0504, 112.0], [111.008904, 130.0], [111.045197, 209.0], [113.024597, 207.0], [116.928703, 707.0], [121.0662, 140.0], [123.045403, 160.0], [125.024696, 198.0], [125.060898, 167.0], [126.9049, 166.0], [135.045502, 111.0], [135.082199, 115.0], [137.061005, 169.0], [203.108398, 113.0], [229.160507, 123.0], [273.150208, 159.0], [287.16629, 110.0], [317.140503, 126.0], [317.176697, 122.0], [361.166412, 123.0], [375.182404, 129.0], [393.192596, 193.0], [405.155914, 143.0], [435.167206, 140.0], [437.145905, 200.0], [437.182404, 349.0], [437.218689, 171.0], [449.147095, 112.0], [481.135498, 560.0], [481.172089, 999.0], [481.209106, 817.0], [481.242706, 114.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYROSINE (delta mass: 93.4228 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "303.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S011:scan:13134", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353938", "EXTRACTSCAN": "32399", "SCANS": "32399", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0932000000-6b354607b9e1c1a1b4c2"}, "peaks": [[113.027397, 156.0], [114.998398, 33.0], [134.038696, 372.0], [135.045807, 999.0], [175.024704, 51.0], [175.041, 82.0], [210.0755, 90.0], [215.998596, 69.0], [297.167999, 107.0], [298.108093, 134.0], [299.017487, 81.0], [299.078094, 40.0], [299.163391, 107.0], [300.1521, 81.0], [301.035095, 108.0], [302.03479, 216.0], [302.071686, 27.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Nicotinic acid mononucleotide (delta mass: 97.9861 Da; putative annotation: N/A; putative formula: CH-2N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "432.019000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002181:Dd2Dd2crtF145I-06282018-1:scan:256", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353939", "EXTRACTSCAN": "32400", "SCANS": "32400", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03gl-3594000000-f15fa4a7f3afe64f2576"}, "peaks": [[78.958, 803.0], [80.621201, 196.0], [83.201897, 196.0], [96.973999, 196.0], [113.0336, 196.0], [116.414398, 196.0], [129.221497, 196.0], [138.975998, 392.0], [140.985306, 196.0], [148.964798, 196.0], [149.977905, 196.0], [153.039597, 196.0], [192.979904, 196.0], [210.998199, 999.0], [213.926193, 196.0], [215.660004, 196.0], [224.053299, 196.0], [246.911697, 196.0], [282.076202, 196.0], [289.123413, 196.0], [290.053101, 607.0], [290.967407, 196.0], [298.111908, 196.0], [299.119385, 196.0], [308.972687, 392.0], [334.021606, 607.0], [358.200897, 196.0], [395.947113, 196.0], [397.088409, 196.0], [432.125885, 196.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RIBOSE 5-PHOSPHATE (delta mass: 93.1026 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:carnitine_LI_C_Sept_m18:scan:132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353940", "EXTRACTSCAN": "32401", "SCANS": "32401", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00g0-9801000000-a4a09296d8fc89d89233"}, "peaks": [[58.0247, 44.0], [59.008701, 179.0], [69.917, 57.0], [71.0084, 211.0], [72.988098, 61.0], [73.024498, 57.0], [78.954803, 999.0], [79.9533, 89.0], [80.961304, 79.0], [83.010101, 59.0], [85.026199, 93.0], [87.005997, 586.0], [88.037804, 85.0], [89.021599, 149.0], [96.959297, 95.0], [96.968697, 227.0], [97.028603, 53.0], [99.007896, 63.0], [100.039597, 66.0], [101.023499, 99.0], [110.984398, 272.0], [111.007896, 131.0], [111.018898, 79.0], [113.023499, 66.0], [114.018799, 150.0], [114.055099, 49.0], [115.0028, 113.0], [116.034401, 321.0], [124.0065, 274.0], [128.0345, 168.0], [129.0186, 86.0], [132.029297, 62.0], [133.013504, 104.0], [135.030807, 74.0], [141.018295, 42.0], [151.025497, 181.0], [159.029297, 93.0], [167.020493, 105.0], [173.008408, 42.0], [174.015793, 52.0], [174.0401, 62.0], [175.023895, 112.0], [185.022003, 119.0], [186.040207, 57.0], [195.0056, 47.0], [211.001099, 173.0], [261.061798, 81.0], [283.06839, 52.0], [321.084503, 269.0], [322.115295, 256.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-galactosamine 4-sulfate (delta mass: 111.1631 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ71_neg_1:scan:3392", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353941", "EXTRACTSCAN": "32402", "SCANS": "32402", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01xt-9311200000-a46d8878bacc614c3cd1"}, "peaks": [[51.004299, 94.0], [57.0336, 99.0], [59.012699, 402.0], [71.012604, 106.0], [71.049103, 186.0], [72.991997, 213.0], [73.028702, 226.0], [79.913399, 109.0], [79.956398, 148.0], [80.915802, 140.0], [80.964104, 172.0], [85.028397, 127.0], [87.007599, 161.0], [96.959099, 920.0], [97.064697, 103.0], [99.0439, 108.0], [101.022797, 107.0], [111.0084, 116.0], [111.080704, 121.0], [123.080101, 104.0], [126.903999, 414.0], [127.074997, 126.0], [177.0905, 107.0], [177.126099, 132.0], [218.468506, 114.0], [225.153305, 255.0], [225.175995, 115.0], [282.020203, 94.0], [349.202911, 282.0], [367.171204, 135.0], [367.2146, 176.0], [393.197388, 125.0], [411.203186, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 242.1675 Da; putative annotation: N/A; putative formula: C10H22N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_010:scan:3314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353942", "EXTRACTSCAN": "32403", "SCANS": "32403", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9501000000-fb755f6c515df9b9ca96"}, "peaks": [[57.0336, 842.0], [59.012901, 999.0], [69.033997, 120.0], [71.013, 264.0], [71.049301, 228.0], [72.992104, 361.0], [73.028503, 489.0], [80.9645, 141.0], [83.049698, 251.0], [85.028, 340.0], [87.0075, 500.0], [87.0438, 223.0], [96.958603, 527.0], [97.028397, 285.0], [97.065102, 214.0], [99.007797, 160.0], [99.043999, 250.0], [101.023102, 133.0], [107.049103, 189.0], [109.064903, 268.0], [111.043198, 271.0], [111.079597, 123.0], [113.024101, 220.0], [113.059601, 160.0], [121.065201, 177.0], [123.043503, 208.0], [123.0811, 170.0], [125.0597, 288.0], [126.903999, 139.0], [135.044495, 128.0], [135.080505, 196.0], [137.060699, 152.0], [137.095993, 176.0], [139.075302, 140.0], [149.097198, 122.0], [151.0746, 128.0], [163.074493, 120.0], [173.0961, 131.0], [175.111603, 144.0], [177.128204, 137.0], [191.107407, 127.0], [201.127502, 125.0], [239.182297, 138.0], [241.162399, 126.0], [257.193787, 193.0], [301.201202, 168.0], [327.190002, 126.0], [345.201385, 216.0], [389.185486, 304.0], [433.184387, 148.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 512.3161 Da; putative annotation: N/A; putative formula: C25H40N10S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.352000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-SA3-CC:scan:8018", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353943", "EXTRACTSCAN": "32404", "SCANS": "32404", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dr-9800200000-1741c3274dcec87a4faa"}, "peaks": [[50.1819, 51.0], [52.359798, 56.0], [56.273399, 50.0], [57.033001, 53.0], [57.472401, 52.0], [63.569901, 55.0], [71.012398, 375.0], [71.015503, 77.0], [72.9916, 105.0], [85.028099, 414.0], [87.007301, 99.0], [92.108704, 68.0], [95.012604, 69.0], [95.157303, 67.0], [103.001999, 74.0], [104.381897, 59.0], [112.802902, 59.0], [113.023003, 999.0], [131.034302, 58.0], [136.507599, 63.0], [189.017395, 68.0], [193.033798, 91.0], [208.316498, 59.0], [221.028793, 78.0], [389.474213, 61.0], [439.321991, 404.0], [459.928009, 84.0], [604.128723, 73.0], [662.352173, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 4-Cyano-1H-pyrrole-2-carboxylic acid (delta mass: 29.0256 Da; putative annotation: N/A; putative formula: CH3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "164.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_51_Col_Amb_6h_5ul_ddms2:scan:3022", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353944", "EXTRACTSCAN": "32405", "SCANS": "32405", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03dl-9500000000-158d2c3ad5751afe18ea"}, "peaks": [[51.1106, 105.0], [54.5023, 111.0], [55.628399, 118.0], [60.594501, 132.0], [61.987202, 927.0], [65.013298, 136.0], [65.997398, 139.0], [82.039703, 116.0], [83.023903, 117.0], [85.177101, 106.0], [91.028999, 999.0], [92.0494, 471.0], [96.633598, 136.0], [97.025002, 107.0], [98.183197, 121.0], [102.356796, 108.0], [120.044296, 507.0], [128.352493, 116.0], [135.011597, 126.0], [136.039505, 137.0], [137.0345, 236.0], [146.969894, 126.0], [161.145798, 114.0], [164.034195, 304.0], [164.045593, 185.0], [164.070602, 281.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 203.047 Da; putative annotation: N/A; putative formula: C5H9N5O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN05_NEGATIVE:scan:1524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353945", "EXTRACTSCAN": "32406", "SCANS": "32406", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07ci-4913000000-707c9b7f073325dd95f6"}, "peaks": [[57.033199, 36.0], [59.012501, 175.0], [59.668701, 31.0], [62.126499, 31.0], [66.848701, 33.0], [71.012398, 391.0], [73.518501, 35.0], [83.012299, 52.0], [83.442703, 35.0], [84.012398, 614.0], [85.027901, 339.0], [89.022903, 57.0], [95.012497, 105.0], [97.028, 40.0], [98.177299, 33.0], [101.022903, 125.0], [113.023102, 802.0], [114.023102, 192.0], [125.022903, 94.0], [126.023003, 488.0], [137.225906, 37.0], [144.033905, 282.0], [156.033798, 559.0], [160.039597, 219.0], [166.106201, 38.0], [168.033707, 112.0], [186.044601, 725.0], [195.360901, 41.0], [202.047699, 50.0], [204.054596, 51.0], [216.054901, 184.0], [246.066803, 318.0], [276.077911, 163.0], [306.087189, 308.0], [312.649902, 43.0], [366.107788, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-3-(1H-Indol-2-yl)-2-propenoic acid (delta mass: 18.0105 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "204.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:28:scan:1506", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353946", "EXTRACTSCAN": "32407", "SCANS": "32407", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-0d48f3668c73b96b58ec"}, "peaks": [[67.029099, 18.0], [86.023903, 15.0], [91.054398, 14.0], [116.049698, 999.0], [117.033798, 126.0], [118.0653, 34.0], [119.0495, 10.0], [132.0811, 14.0], [142.065598, 69.0], [149.059906, 16.0], [160.051804, 20.0], [160.076096, 41.0], [161.060196, 214.0], [174.055603, 10.0], [177.055099, 12.0], [186.055695, 119.0], [204.067001, 93.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 38.1042 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_108:scan:3547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353947", "EXTRACTSCAN": "32408", "SCANS": "32408", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9611000000-59f6d6c751d9620babfb"}, "peaks": [[55.102501, 124.0], [57.033401, 538.0], [59.012699, 999.0], [66.353401, 123.0], [71.013, 247.0], [71.048897, 193.0], [72.991898, 380.0], [73.028297, 490.0], [83.049202, 263.0], [85.028603, 223.0], [87.007401, 542.0], [87.0438, 245.0], [95.049103, 209.0], [96.9589, 212.0], [97.028198, 217.0], [97.063499, 138.0], [107.0495, 161.0], [109.064903, 199.0], [111.0438, 261.0], [111.079803, 155.0], [113.0224, 244.0], [119.843803, 146.0], [121.064201, 157.0], [123.079597, 232.0], [125.022697, 179.0], [125.058296, 315.0], [137.059998, 174.0], [137.095505, 210.0], [139.074402, 228.0], [149.0952, 283.0], [153.091599, 151.0], [163.075806, 165.0], [165.0914, 181.0], [175.110397, 147.0], [177.128296, 120.0], [231.174393, 202.0], [257.192902, 262.0], [275.200989, 184.0], [301.181305, 145.0], [302.859985, 138.0], [319.184204, 294.0], [345.172089, 173.0], [363.189911, 266.0], [407.188507, 284.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 514.1554 Da; putative annotation: N/A; putative formula: C23H27N6O4PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "663.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P30_NEG:scan:1670", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353948", "EXTRACTSCAN": "32409", "SCANS": "32409", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9200008000-455e8122138304b66a37"}, "peaks": [[57.033199, 19.0], [59.012501, 247.0], [70.981598, 24.0], [70.985001, 38.0], [71.012497, 145.0], [72.991898, 30.0], [73.028198, 37.0], [73.690804, 42.0], [75.0075, 340.0], [83.012703, 24.0], [85.028198, 81.0], [87.007599, 40.0], [89.023102, 22.0], [94.539902, 18.0], [101.023003, 45.0], [113.023102, 23.0], [129.017899, 31.0], [129.996994, 19.0], [131.033707, 75.0], [169.907806, 18.0], [191.055695, 110.0], [275.078094, 34.0], [365.109192, 54.0], [663.200073, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of NCGC00385759-01!(5S)-1,7-bis(3,4-dihydroxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-3-one (delta mass: 66.0474 Da; putative annotation: N/A; putative formula: C5H6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "573.235000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Final:scan:11177", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353949", "EXTRACTSCAN": "32410", "SCANS": "32410", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004r-5926000000-a969739fc0a1deb1bfb0"}, "peaks": [[50.2164, 122.0], [51.313301, 140.0], [57.083099, 110.0], [61.104801, 132.0], [61.9048, 118.0], [71.070297, 124.0], [74.298203, 132.0], [75.540398, 120.0], [77.692299, 139.0], [78.861603, 134.0], [83.049896, 168.0], [91.053596, 126.0], [91.912102, 195.0], [91.914597, 176.0], [98.247597, 138.0], [107.779503, 145.0], [109.186401, 148.0], [112.985603, 290.0], [117.083099, 199.0], [121.029602, 454.0], [135.045197, 577.0], [135.585205, 167.0], [161.060806, 325.0], [169.014008, 276.0], [189.055603, 548.0], [205.087402, 704.0], [221.009598, 160.0], [325.107788, 285.0], [326.115387, 797.0], [327.123688, 999.0], [356.514801, 166.0], [538.867493, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Erlose (delta mass: 211.0515 Da; putative annotation: N/A; putative formula: C6H13NO5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "714.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-milk:scan:5900", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353950", "EXTRACTSCAN": "32411", "SCANS": "32411", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0019663000-eca159231d26071411a1"}, "peaks": [[41.758301, 112.0], [156.036697, 112.0], [162.202103, 112.0], [210.034698, 112.0], [290.096588, 112.0], [296.01239, 112.0], [300.052002, 262.0], [326.736389, 112.0], [330.080292, 656.0], [331.468201, 112.0], [341.106689, 112.0], [357.099609, 112.0], [372.096802, 393.0], [373.632812, 112.0], [375.705597, 112.0], [378.021912, 112.0], [402.102997, 131.0], [404.027313, 131.0], [405.039215, 112.0], [412.095398, 112.0], [419.083099, 112.0], [422.115112, 112.0], [432.100403, 131.0], [470.156403, 112.0], [474.107788, 131.0], [491.944305, 112.0], [492.137604, 262.0], [534.145081, 999.0], [534.434326, 112.0], [560.309082, 112.0], [576.174683, 112.0], [594.14801, 112.0], [624.110413, 112.0], [632.22583, 262.0], [654.191406, 112.0], [667.061401, 112.0], [677.921875, 112.0], [696.118591, 112.0], [702.112427, 112.0], [713.989197, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 18.9019 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "193.927000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:01_Blank_st_1:scan:3284", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353951", "EXTRACTSCAN": "32412", "SCANS": "32412", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6x-9800000000-5c42bcb54efa40d60ad3"}, "peaks": [[42.327, 219.0], [42.3801, 154.0], [44.998001, 352.0], [47.125801, 206.0], [48.003601, 139.0], [52.693501, 136.0], [53.432999, 157.0], [53.645802, 132.0], [68.003403, 165.0], [72.862602, 155.0], [75.936401, 186.0], [77.797798, 154.0], [91.931198, 436.0], [93.946899, 314.0], [95.987198, 161.0], [103.931198, 999.0], [110.042999, 141.0], [116.0345, 170.0], [131.937393, 460.0], [131.942993, 153.0], [147.921097, 436.0], [171.6035, 160.0], [175.033203, 174.0], [178.584595, 180.0], [181.136398, 160.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 142.0634 Da; putative annotation: N/A; putative formula: C7H10O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "319.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087588:DOM_Interlab-LCMS_Lab005_updated_A15M_Neg_MS2_rep1:scan:385", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353952", "EXTRACTSCAN": "32413", "SCANS": "32413", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02t9-4913000000-48982ea60df6d7ce798a"}, "peaks": [[59.013401, 323.0], [68.995201, 286.0], [71.013298, 351.0], [72.9925, 448.0], [75.008301, 152.0], [80.9646, 187.0], [81.033897, 127.0], [83.0131, 298.0], [85.0289, 386.0], [87.008003, 608.0], [97.028503, 188.0], [99.007797, 216.0], [99.044296, 245.0], [100.039497, 151.0], [101.023499, 251.0], [109.028801, 598.0], [111.044403, 216.0], [112.039803, 155.0], [112.984802, 740.0], [113.023598, 366.0], [118.991997, 232.0], [124.039803, 141.0], [125.023499, 310.0], [127.039299, 354.0], [129.0186, 261.0], [141.054993, 181.0], [143.034103, 163.0], [146.406906, 138.0], [146.4151, 178.0], [146.423096, 319.0], [146.440598, 396.0], [146.449203, 323.0], [146.456696, 151.0], [149.060196, 146.0], [155.034195, 317.0], [168.9888, 464.0], [171.065506, 129.0], [177.055099, 152.0], [189.039703, 166.0], [221.0448, 170.0], [231.112198, 156.0], [231.137802, 152.0], [232.096893, 178.0], [275.102112, 255.0], [301.092102, 127.0], [318.979187, 264.0], [319.044708, 137.0], [319.063995, 170.0], [319.101013, 999.0], [319.153015, 690.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 282.1988 Da; putative annotation: N/A; putative formula: C13H26N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.234000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ150_neg_1:scan:3422", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353953", "EXTRACTSCAN": "32414", "SCANS": "32414", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-9210600000-71049b893ecd89deecb3"}, "peaks": [[57.033501, 274.0], [59.012798, 378.0], [69.033096, 95.0], [71.012901, 172.0], [71.029404, 93.0], [71.049202, 158.0], [72.991997, 148.0], [73.028503, 163.0], [77.337196, 97.0], [80.847397, 121.0], [85.028503, 143.0], [87.007401, 120.0], [96.9589, 280.0], [99.043999, 149.0], [102.201599, 97.0], [109.064598, 110.0], [113.023201, 135.0], [156.341202, 108.0], [163.273804, 99.0], [215.605698, 97.0], [225.132004, 140.0], [281.190613, 136.0], [287.200287, 107.0], [387.257202, 240.0], [400.320007, 119.0], [413.233002, 178.0], [431.244202, 437.0], [475.236115, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 72.0122 Da; putative annotation: N/A; putative formula: C3H5P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "575.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2482:scan:4086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353954", "EXTRACTSCAN": "32415", "SCANS": "32415", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0201290000-13d605cbfe3a0a3da970"}, "peaks": [[59.014198, 65.0], [73.030701, 51.0], [83.014503, 18.0], [89.025398, 159.0], [101.0242, 179.0], [113.025002, 95.0], [131.035202, 45.0], [143.039398, 71.0], [154.056107, 98.0], [161.024094, 497.0], [161.0457, 239.0], [179.056198, 106.0], [221.046204, 59.0], [221.064896, 118.0], [323.097809, 250.0], [383.118286, 650.0], [434.130493, 289.0], [485.125305, 874.0], [515.141296, 326.0], [515.170471, 45.0], [531.263184, 411.0], [545.16333, 695.0], [575.13501, 190.0], [575.159973, 737.0], [575.206787, 297.0], [575.24469, 999.0], [575.265015, 523.0], [575.294617, 167.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 254.1322 Da; putative annotation: N/A; putative formula: C10H18N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "431.173000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_M_Neg_MS2_rep1:scan:3171", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353955", "EXTRACTSCAN": "32416", "SCANS": "32416", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-053r-9322400000-e7cd94877c89b6b484b2"}, "peaks": [[57.033501, 279.0], [59.012798, 649.0], [67.545601, 135.0], [69.033501, 163.0], [69.614502, 120.0], [72.992104, 279.0], [73.028603, 514.0], [75.007698, 179.0], [78.958, 227.0], [79.956398, 240.0], [80.916, 138.0], [80.964203, 493.0], [85.028503, 177.0], [87.007599, 481.0], [96.958801, 120.0], [97.028603, 156.0], [97.064697, 147.0], [99.007797, 190.0], [101.947601, 125.0], [103.069298, 124.0], [111.007896, 164.0], [111.0439, 224.0], [113.023499, 130.0], [113.060097, 144.0], [115.0392, 130.0], [127.039597, 154.0], [133.064896, 161.0], [137.096603, 143.0], [149.060104, 153.0], [153.092194, 131.0], [178.374207, 132.0], [209.990402, 358.0], [210.061295, 219.0], [227.143204, 169.0], [271.133606, 158.0], [283.134796, 135.0], [285.149597, 148.0], [303.511414, 153.0], [343.191315, 201.0], [387.144196, 262.0], [387.182892, 283.0], [387.217285, 131.0], [389.160492, 129.0], [389.197205, 212.0], [425.257202, 132.0], [430.156708, 142.0], [430.190613, 158.0], [431.135712, 476.0], [431.171906, 999.0], [431.207489, 496.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 202.1721 Da; putative annotation: N/A; putative formula: C15H22)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample16_1332_Pellet_500ML_DublNEG:scan:4226", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353956", "EXTRACTSCAN": "32417", "SCANS": "32417", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-066r-6902000000-e3b388d53eb498749b0a"}, "peaks": [[56.927898, 38.0], [57.0336, 166.0], [59.012798, 999.0], [59.0159, 82.0], [69.0336, 295.0], [71.012802, 564.0], [71.049301, 78.0], [71.387299, 42.0], [73.028198, 49.0], [83.049202, 209.0], [85.028603, 71.0], [89.554398, 41.0], [92.269402, 38.0], [93.069702, 60.0], [95.049301, 48.0], [99.0439, 118.0], [107.9375, 45.0], [109.064697, 115.0], [111.080299, 80.0], [115.039101, 841.0], [121.065201, 260.0], [121.101303, 70.0], [129.054398, 91.0], [135.117401, 70.0], [137.060303, 61.0], [141.207901, 42.0], [145.050293, 100.0], [149.132904, 131.0], [153.091507, 338.0], [155.070602, 722.0], [158.014496, 40.0], [169.086395, 467.0], [175.238007, 43.0], [178.916107, 46.0], [183.527695, 44.0], [187.097107, 127.0], [197.081894, 94.0], [217.160202, 100.0], [224.985199, 65.0], [238.992401, 50.0], [244.7146, 43.0], [303.144196, 50.0], [315.196411, 75.0], [347.219513, 56.0], [365.234985, 766.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 158.0737 Da; putative annotation: N/A; putative formula: C4H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:T2_neg_1:scan:1258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353957", "EXTRACTSCAN": "32418", "SCANS": "32418", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0540-9613000000-99f8d5ebd4a24556e989"}, "peaks": [[57.033501, 134.0], [59.012901, 839.0], [71.012901, 128.0], [72.991898, 175.0], [73.028503, 198.0], [75.008003, 150.0], [78.917999, 251.0], [79.956299, 163.0], [80.915901, 183.0], [80.964203, 317.0], [83.049202, 132.0], [85.028503, 247.0], [87.007698, 285.0], [87.044197, 88.0], [96.9589, 173.0], [97.028297, 117.0], [99.007599, 98.0], [99.0439, 177.0], [109.065002, 116.0], [111.044296, 212.0], [113.023499, 117.0], [113.059601, 105.0], [123.044403, 177.0], [125.059601, 125.0], [127.039101, 92.0], [135.0811, 94.0], [137.059998, 106.0], [139.039001, 104.0], [139.075699, 187.0], [149.059692, 108.0], [149.095306, 94.0], [151.075699, 135.0], [153.055206, 102.0], [163.075394, 110.0], [163.112595, 105.0], [165.091705, 126.0], [167.070602, 115.0], [175.0746, 93.0], [179.071701, 92.0], [191.107895, 104.0], [197.132904, 85.0], [207.102097, 133.0], [251.092896, 199.0], [277.143188, 120.0], [321.133606, 177.0], [339.143311, 94.0], [365.121094, 84.0], [383.089508, 109.0], [383.131592, 999.0], [383.182495, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 116.0629 Da; putative annotation: N/A; putative formula: C9H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301319_JF_TARA_TREC_SPE_DOM_004_Z00_PPL_5_Neg:scan:510", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353958", "EXTRACTSCAN": "32419", "SCANS": "32419", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-8925000000-4acbffb7c3af8acfc979"}, "peaks": [[57.033699, 98.0], [57.045799, 74.0], [59.013, 295.0], [71.012901, 150.0], [72.992104, 182.0], [73.028603, 190.0], [78.917999, 195.0], [79.956299, 75.0], [80.915802, 113.0], [80.964302, 340.0], [85.028702, 196.0], [87.008003, 237.0], [94.648697, 79.0], [95.049103, 85.0], [97.028999, 92.0], [99.007896, 84.0], [101.023399, 110.0], [107.049599, 85.0], [110.023598, 85.0], [111.044403, 173.0], [113.023598, 135.0], [115.039299, 92.0], [123.044197, 179.0], [124.040001, 120.0], [124.500801, 75.0], [125.023201, 137.0], [126.054298, 77.0], [128.0345, 74.0], [133.066299, 83.0], [135.044006, 113.0], [137.060806, 174.0], [138.055695, 119.0], [139.039993, 82.0], [147.043198, 88.0], [147.079498, 76.0], [149.060303, 89.0], [151.076202, 123.0], [153.0186, 120.0], [177.068604, 83.0], [191.071106, 150.0], [191.108704, 106.0], [217.089096, 90.0], [224.998093, 126.0], [246.956299, 77.0], [279.128387, 93.0], [297.098114, 166.0], [297.132599, 171.0], [341.087402, 712.0], [341.126312, 999.0], [341.165314, 88.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 129.6049 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "438.583000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_1_3:scan:2141", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353959", "EXTRACTSCAN": "32420", "SCANS": "32420", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-056r-3954200000-45f9927e7c4cbc49bde5"}, "peaks": [[74.022797, 23.0], [78.958099, 992.0], [96.967903, 312.0], [128.035507, 792.0], [129.038696, 30.0], [129.099106, 240.0], [142.048401, 142.0], [146.042206, 96.0], [146.051605, 160.0], [150.981201, 162.0], [158.925705, 999.0], [160.058395, 150.0], [176.935196, 281.0], [192.990707, 128.0], [211.007095, 38.0], [245.116196, 289.0], [246.017899, 166.0], [246.111404, 41.0], [260.890106, 128.0], [272.090088, 131.0], [272.9599, 436.0], [282.036713, 133.0], [289.108002, 404.0], [290.96701, 135.0], [300.867004, 46.0], [305.018585, 138.0], [306.076904, 92.0], [323.026703, 451.0], [345.133698, 196.0], [359.982605, 50.0], [384.97821, 337.0], [385.002686, 104.0], [402.991791, 424.0], [403.010193, 106.0], [438.583405, 277.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 89.8493 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "280.869000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083825:Rox_diet_neg_S_D015d0:scan:4070", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353960", "EXTRACTSCAN": "32421", "SCANS": "32421", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-3920000000-a7c9d49ab0e3986170b9"}, "peaks": [[53.824501, 162.0], [63.1213, 152.0], [71.879204, 158.0], [73.699402, 173.0], [83.023804, 433.0], [87.924301, 271.0], [103.9189, 223.0], [105.107399, 166.0], [130.887695, 598.0], [173.011795, 179.0], [174.877106, 999.0], [178.873199, 228.0], [180.922302, 404.0], [182.921402, 338.0], [192.887207, 220.0], [197.871597, 198.0], [218.867706, 485.0], [236.879395, 320.0], [237.139801, 176.0], [255.285797, 182.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Deoxy-D-ribose (delta mass: 80.063 Da; putative annotation: N/A; putative formula: C6H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "213.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_D6:scan:757", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353961", "EXTRACTSCAN": "32422", "SCANS": "32422", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9800000000-78291af81bf288f3f7d3"}, "peaks": [[50.124401, 37.0], [56.368198, 36.0], [57.034, 481.0], [59.013199, 999.0], [59.015999, 68.0], [62.0378, 42.0], [71.013496, 49.0], [71.049797, 84.0], [73.028999, 60.0], [81.034302, 71.0], [81.0709, 53.0], [83.049896, 147.0], [83.756203, 47.0], [95.050003, 78.0], [97.066002, 65.0], [99.045197, 110.0], [111.082199, 181.0], [123.904404, 60.0], [125.0616, 193.0], [127.113297, 147.0], [134.990005, 54.0], [141.091705, 58.0], [150.031204, 62.0], [151.113098, 272.0], [153.092697, 72.0], [161.834106, 57.0], [165.020004, 234.0], [167.108795, 70.0], [169.124603, 90.0], [171.103394, 188.0], [180.043396, 245.0], [183.376999, 48.0], [195.102707, 263.0], [213.112106, 257.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of beta-D-Mannopyranose - 30.0 eV (delta mass: 1004.5165 Da; putative annotation: N/A; putative formula: C53H80O16S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1183.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085882:MS18_19_13:scan:7181", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353962", "EXTRACTSCAN": "32423", "SCANS": "32423", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0940000000-5e81aa6f4d463504acb8"}, "peaks": [[85.028297, 65.0], [87.007599, 79.0], [89.023201, 287.0], [95.297401, 50.0], [96.542801, 50.0], [100.039299, 641.0], [101.0233, 953.0], [107.949402, 46.0], [112.039497, 117.0], [113.0233, 232.0], [118.4701, 50.0], [119.034103, 999.0], [121.456001, 56.0], [125.023399, 119.0], [126.019897, 56.0], [127.0392, 244.0], [136.649094, 53.0], [137.735001, 55.0], [137.763306, 49.0], [142.049896, 70.0], [143.034302, 65.0], [145.049698, 103.0], [154.050293, 286.0], [154.444199, 54.0], [160.060593, 205.0], [161.045105, 85.0], [166.050201, 104.0], [184.060806, 267.0], [202.071899, 501.0], [205.071304, 377.0], [210.077103, 126.0], [220.082504, 672.0], [221.834305, 47.0], [236.519394, 99.0], [246.678497, 56.0], [262.093414, 329.0], [286.388489, 48.0], [330.118011, 95.0], [348.129303, 111.0], [392.864899, 55.0], [551.210083, 218.0], [637.445374, 62.0], [644.601379, 84.0], [864.356018, 56.0], [957.998779, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 486.7468 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "649.808000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-7-Neg_01_5819:scan:4006", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353963", "EXTRACTSCAN": "32424", "SCANS": "32424", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0902415000-4660d27813b0d9d0a983"}, "peaks": [[95.013496, 122.0], [97.028503, 38.0], [101.025703, 156.0], [113.025299, 999.0], [114.028397, 126.0], [119.036301, 78.0], [125.026199, 105.0], [131.036194, 156.0], [132.040207, 34.0], [133.042099, 48.0], [143.035294, 146.0], [145.051895, 124.0], [161.045593, 77.0], [169.052002, 52.0], [175.042007, 44.0], [203.071304, 38.0], [205.0728, 35.0], [297.101898, 37.0], [337.115112, 188.0], [338.118103, 48.0], [339.106415, 40.0], [342.117798, 36.0], [391.302704, 75.0], [392.302612, 37.0], [393.315002, 77.0], [409.133301, 55.0], [409.306702, 32.0], [419.207001, 36.0], [420.209106, 158.0], [420.710114, 111.0], [421.2146, 84.0], [455.282196, 41.0], [455.317291, 258.0], [456.319885, 184.0], [485.24231, 46.0], [536.169128, 39.0], [559.256287, 46.0], [559.761597, 46.0], [574.273376, 36.0], [576.244385, 52.0], [580.265503, 70.0], [581.268188, 48.0], [601.293396, 35.0], [625.282776, 435.0], [625.782898, 367.0], [626.285095, 162.0], [626.390625, 36.0], [626.788574, 100.0], [627.289429, 48.0], [646.362671, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 168.9014 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "278.926000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048155TP36_3Philic_P3A12_01_14255:scan:890", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353964", "EXTRACTSCAN": "32425", "SCANS": "32425", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-0590000000-b525747656637e9e4e2f"}, "peaks": [[74.023903, 132.0], [96.961197, 187.0], [110.034698, 179.0], [116.814102, 88.0], [116.928398, 161.0], [123.975304, 121.0], [127.032898, 121.0], [133.031006, 179.0], [151.001404, 128.0], [153.002197, 223.0], [161.028, 121.0], [161.174194, 106.0], [163.040604, 128.0], [168.074799, 209.0], [173.762894, 81.0], [174.0578, 172.0], [184.108994, 146.0], [189.247192, 62.0], [196.902695, 424.0], [197.403, 81.0], [197.904495, 161.0], [198.906998, 183.0], [199.194595, 95.0], [201.099701, 139.0], [205.160202, 179.0], [214.917999, 128.0], [214.951706, 132.0], [215.545898, 88.0], [215.912201, 205.0], [216.910004, 143.0], [218.904694, 209.0], [220.099197, 179.0], [232.928696, 377.0], [233.923798, 479.0], [234.123306, 84.0], [234.923004, 999.0], [235.647598, 81.0], [236.899094, 99.0], [237.013199, 172.0], [251.067596, 165.0], [252.049301, 161.0], [259.111694, 81.0], [277.141907, 146.0], [277.816589, 77.0], [278.047211, 113.0], [278.072296, 150.0], [278.876404, 132.0], [279.101105, 198.0], [279.125488, 66.0], [279.165405, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYRAMINE (delta mass: 111.8369 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "277.924000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048156TP48_1Philic_P3b1_01_14263:scan:874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353965", "EXTRACTSCAN": "32426", "SCANS": "32426", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-1490000000-81dbb04600f4d20a483b"}, "peaks": [[21.236799, 60.0], [37.596298, 31.0], [38.516499, 76.0], [76.970398, 68.0], [94.005096, 66.0], [96.009499, 92.0], [96.961098, 62.0], [113.0242, 46.0], [119.016098, 56.0], [123.973503, 95.0], [147.265396, 28.0], [148.077103, 87.0], [159.178604, 64.0], [168.023804, 72.0], [173.079803, 43.0], [179.899506, 54.0], [181.065201, 72.0], [182.641006, 26.0], [194.695496, 42.0], [196.903793, 321.0], [197.904205, 192.0], [198.574799, 35.0], [198.705704, 30.0], [198.897293, 126.0], [199.312393, 30.0], [199.535797, 45.0], [209.291504, 100.0], [210.0345, 22.0], [214.916702, 257.0], [215.093903, 65.0], [215.542892, 32.0], [215.910904, 134.0], [216.912506, 119.0], [220.959198, 23.0], [222.083801, 72.0], [232.171005, 64.0], [232.924698, 999.0], [233.227097, 45.0], [233.265701, 41.0], [233.570496, 34.0], [233.923492, 283.0], [234.3293, 35.0], [234.549301, 30.0], [234.922302, 198.0], [235.044006, 50.0], [235.113297, 85.0], [235.916794, 31.0], [250.063705, 61.0], [258.867615, 38.0], [278.115814, 51.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galacturonic acid (delta mass: 220.0054 Da; putative annotation: N/A; putative formula: C7H10O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:3737", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353966", "EXTRACTSCAN": "32427", "SCANS": "32427", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014j-4910000000-61066e24b20e5010a7da"}, "peaks": [[50.883801, 108.0], [53.111599, 109.0], [56.061699, 101.0], [59.012402, 260.0], [69.209801, 89.0], [70.948097, 90.0], [71.012497, 419.0], [72.9916, 242.0], [74.667397, 105.0], [75.007202, 213.0], [78.713203, 97.0], [85.028099, 391.0], [87.0075, 161.0], [99.007202, 186.0], [107.049202, 106.0], [113.023201, 325.0], [115.643997, 94.0], [118.965103, 999.0], [146.960693, 489.0], [161.023193, 282.0], [168.981003, 541.0], [170.960205, 334.0], [174.955597, 234.0], [174.991302, 242.0], [188.970795, 192.0], [193.033005, 125.0], [193.050003, 105.0], [196.9767, 681.0], [237.077499, 512.0], [258.977509, 278.0], [345.155487, 109.0], [367.034088, 338.0], [413.1716, 158.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 76.0164 Da; putative annotation: N/A; putative formula: C2H4O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:38_neg_PBS:scan:314", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353967", "EXTRACTSCAN": "32428", "SCANS": "32428", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6390000000-5a148b53439c53122f64"}, "peaks": [[71.014099, 183.0], [72.993401, 18.0], [73.0298, 43.0], [75.009102, 76.0], [83.014397, 32.0], [85.030098, 81.0], [87.009399, 334.0], [89.025101, 73.0], [95.014702, 16.0], [99.009804, 26.0], [101.025398, 205.0], [105.0205, 62.0], [113.025803, 78.0], [117.0205, 11.0], [119.035896, 31.0], [129.020004, 27.0], [131.035202, 13.0], [161.044693, 12.0], [219.050293, 47.0], [221.065994, 53.0], [237.061295, 126.0], [249.061707, 43.0], [267.07251, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 159.0684 Da; putative annotation: N/A; putative formula: C10H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.125000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_7RM_BESC-133-Clat-RM_1_Rg80to1200-CE102040-root-S1_Run729:scan:1421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353968", "EXTRACTSCAN": "32429", "SCANS": "32429", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-2649000000-cfb7ab51c99f5e51868a"}, "peaks": [[71.013802, 87.0], [85.029602, 12.0], [89.024399, 194.0], [101.024399, 124.0], [113.024498, 80.0], [119.035004, 160.0], [131.035095, 15.0], [135.954407, 11.0], [143.035004, 30.0], [149.046204, 12.0], [158.061203, 149.0], [161.045898, 20.0], [173.498703, 68.0], [179.056107, 67.0], [202.078796, 448.0], [202.100693, 58.0], [202.106796, 21.0], [209.851593, 12.0], [338.124695, 999.0], [338.143494, 14.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 31.913 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "192.958000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090869:20180925_AK-JS_Wildermuth_Environments3_Brachy_QE139_Ag683775-924-USHXG01163_NEG_MSMS_MSSuc-ster-Brachy-5-423_IR02_059:scan:6107", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353969", "EXTRACTSCAN": "32430", "SCANS": "32430", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-7900000000-64970c65c4053a39d3c5"}, "peaks": [[54.235901, 33.0], [59.013199, 100.0], [71.013397, 530.0], [73.029099, 61.0], [83.013802, 76.0], [83.820503, 35.0], [85.029404, 481.0], [89.024399, 43.0], [91.400703, 39.0], [95.014, 187.0], [99.008904, 120.0], [101.024597, 79.0], [105.0383, 39.0], [108.937698, 47.0], [113.024597, 999.0], [113.031998, 79.0], [119.096901, 35.0], [129.145294, 42.0], [133.0802, 37.0], [136.931305, 41.0], [145.595001, 38.0], [148.891205, 84.0], [150.948395, 261.0], [161.046005, 51.0], [174.111893, 39.0], [192.881805, 58.0], [192.959198, 203.0], [193.071701, 60.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactitol (delta mass: 294.1922 Da; putative annotation: N/A; putative formula: C12H22N8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "637.317000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096845_n:scan:2043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353970", "EXTRACTSCAN": "32431", "SCANS": "32431", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-9810372000-ab052a9f2768b87a7679"}, "peaks": [[53.886398, 44.0], [55.4739, 45.0], [56.661201, 44.0], [59.012199, 237.0], [71.012299, 212.0], [76.671402, 50.0], [84.886002, 49.0], [85.027802, 149.0], [87.007301, 67.0], [89.022598, 114.0], [95.0121, 55.0], [96.958603, 136.0], [105.362602, 51.0], [113.022797, 206.0], [113.055397, 52.0], [125.0961, 150.0], [151.112106, 60.0], [156.326096, 52.0], [157.0858, 79.0], [159.102798, 58.0], [163.075607, 101.0], [163.134995, 53.0], [171.102005, 62.0], [177.091202, 123.0], [187.096603, 72.0], [196.103104, 56.0], [224.469299, 58.0], [293.178589, 102.0], [373.952698, 67.0], [384.803986, 56.0], [402.004303, 60.0], [413.175598, 118.0], [413.341187, 79.0], [431.354797, 143.0], [457.262909, 92.0], [587.278015, 57.0], [591.274414, 999.0], [637.305786, 266.0], [637.408325, 115.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sucrose - 30.0 eV (delta mass: 752.4287 Da; putative annotation: N/A; putative formula: C47H60O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1093.540000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:C11_GC11_01_8422:scan:421", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353971", "EXTRACTSCAN": "32432", "SCANS": "32432", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ow-5910150111-6b39ed7b124941187831"}, "peaks": [[83.013, 54.0], [99.012199, 60.0], [101.022797, 95.0], [112.639397, 79.0], [113.025703, 393.0], [125.021599, 146.0], [143.032104, 188.0], [146.959702, 143.0], [149.039001, 86.0], [153.048706, 81.0], [161.039703, 403.0], [168.983704, 79.0], [174.956299, 94.0], [174.9841, 44.0], [179.046494, 210.0], [196.978195, 67.0], [221.065002, 124.0], [241.075195, 44.0], [294.708588, 109.0], [304.916107, 100.0], [323.100189, 53.0], [343.038605, 55.0], [401.20459, 75.0], [454.130493, 47.0], [455.1362, 59.0], [459.325714, 68.0], [476.904205, 53.0], [494.241486, 46.0], [520.126099, 75.0], [525.322327, 53.0], [585.081726, 67.0], [590.342773, 71.0], [591.352173, 755.0], [591.562683, 85.0], [592.346191, 82.0], [636.356628, 46.0], [687.346375, 50.0], [687.390381, 110.0], [719.193115, 70.0], [753.468872, 86.0], [754.404419, 66.0], [777.306274, 46.0], [885.44043, 293.0], [886.478516, 92.0], [915.464111, 83.0], [916.435486, 172.0], [916.486694, 92.0], [1046.18396, 66.0], [1047.500977, 999.0], [1048.482178, 219.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 346.1421 Da; putative annotation: N/A; putative formula: C12H22N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F3_neg_1:scan:2135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353972", "EXTRACTSCAN": "32433", "SCANS": "32433", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01bi-7920010000-7c5db3b31e625b7c1b0c"}, "peaks": [[57.0336, 205.0], [59.012901, 449.0], [71.013, 204.0], [72.992203, 446.0], [73.028702, 737.0], [75.007797, 266.0], [79.956299, 375.0], [80.964203, 414.0], [81.0336, 163.0], [85.028603, 264.0], [87.007797, 382.0], [95.049004, 191.0], [97.028603, 363.0], [99.007698, 345.0], [99.044296, 337.0], [101.023598, 222.0], [107.0495, 258.0], [109.028503, 211.0], [111.008003, 268.0], [111.044296, 245.0], [113.0233, 241.0], [113.059502, 159.0], [115.919899, 243.0], [116.927696, 659.0], [121.065102, 203.0], [123.044601, 218.0], [125.024101, 229.0], [129.018799, 149.0], [135.044998, 165.0], [135.080505, 158.0], [137.060196, 275.0], [139.039307, 245.0], [143.034607, 179.0], [149.059906, 169.0], [151.039001, 175.0], [153.054596, 157.0], [161.060394, 164.0], [162.838394, 148.0], [163.075806, 178.0], [165.055695, 165.0], [177.054993, 179.0], [179.070908, 241.0], [187.075607, 168.0], [207.065796, 164.0], [213.0923, 148.0], [219.851593, 838.0], [233.083298, 149.0], [269.1203, 179.0], [345.13559, 163.0], [539.163086, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 146.1094 Da; putative annotation: N/A; putative formula: C11H14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "337.129000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:2108918_neg:scan:3276", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353973", "EXTRACTSCAN": "32434", "SCANS": "32434", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052u-3396000000-eb37f082344679d49eae"}, "peaks": [[51.143799, 75.0], [55.069302, 89.0], [57.034199, 130.0], [59.0135, 196.0], [64.919296, 72.0], [71.013496, 87.0], [71.050003, 99.0], [73.029297, 142.0], [75.270302, 76.0], [81.153603, 78.0], [97.065399, 81.0], [115.350304, 77.0], [123.044899, 99.0], [125.060898, 134.0], [133.684799, 76.0], [135.081802, 90.0], [135.808701, 75.0], [137.060593, 115.0], [149.096893, 88.0], [161.097305, 80.0], [163.113297, 78.0], [163.441299, 85.0], [189.129303, 99.0], [191.106903, 79.0], [203.107895, 100.0], [205.123199, 183.0], [205.159103, 187.0], [208.964905, 316.0], [231.139404, 418.0], [249.149002, 483.0], [275.129913, 173.0], [275.166199, 143.0], [278.26239, 79.0], [280.297913, 83.0], [293.140015, 548.0], [293.175812, 278.0], [297.118011, 86.0], [301.307587, 162.0], [319.119385, 147.0], [337.092712, 133.0], [337.129211, 999.0], [337.165588, 638.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TOBRAMYCIN (delta mass: 45.0751 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "511.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_13-01:scan:1500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353974", "EXTRACTSCAN": "32435", "SCANS": "32435", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ta-9600530000-666511914e4b33d976fb"}, "peaks": [[55.3092, 110.0], [57.033901, 147.0], [57.254398, 108.0], [58.108799, 137.0], [59.013199, 232.0], [61.987701, 162.0], [62.082199, 130.0], [71.013298, 185.0], [73.028999, 358.0], [79.3563, 117.0], [86.2033, 125.0], [96.959999, 999.0], [102.956703, 135.0], [106.165497, 133.0], [107.557899, 132.0], [115.039902, 187.0], [115.076599, 488.0], [117.487701, 132.0], [118.5933, 115.0], [135.044998, 188.0], [176.084396, 207.0], [177.091995, 174.0], [271.156311, 174.0], [333.243103, 171.0], [407.280212, 303.0], [430.252808, 148.0], [465.322388, 651.0], [466.325592, 166.0], [467.3367, 343.0], [511.274506, 308.0], [511.327606, 470.0], [511.36261, 317.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-ACETYLMURAMIC ACID (delta mass: 60.0219 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "352.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab30_A_NEG_MS2_rep1:scan:815", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353975", "EXTRACTSCAN": "32436", "SCANS": "32436", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-9700000000-e6d704f961a222cdf225"}, "peaks": [[55.0187, 201.0], [58.027, 12.0], [58.029598, 221.0], [59.013599, 133.0], [61.988201, 111.0], [71.013802, 11.0], [73.225098, 62.0], [80.965103, 10.0], [83.014, 728.0], [86.024902, 13.0], [87.008598, 11.0], [89.024498, 337.0], [99.008698, 31.0], [100.040604, 17.0], [135.031494, 113.0], [140.035599, 300.0], [140.046402, 12.0], [142.051193, 999.0], [148.948502, 14.0], [148.958694, 11.0], [198.937607, 11.0], [202.072495, 45.0], [215.926804, 39.0], [216.053604, 69.0], [288.9935, 11.0], [352.147797, 10.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 156.0439 Da; putative annotation: N/A; putative formula: C8H4N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A45M_Neg_MS2_rep1:scan:724", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353976", "EXTRACTSCAN": "32437", "SCANS": "32437", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9814000000-0d25bcb5f1d694dcfff5"}, "peaks": [[57.0336, 195.0], [58.028801, 215.0], [59.012798, 789.0], [71.012802, 606.0], [72.992104, 622.0], [73.028503, 212.0], [75.007797, 365.0], [78.958, 183.0], [80.964203, 358.0], [85.028503, 999.0], [87.007797, 684.0], [89.023399, 449.0], [97.028397, 196.0], [99.007599, 370.0], [100.039398, 307.0], [101.0233, 460.0], [103.919296, 243.0], [110.023804, 236.0], [111.043999, 168.0], [112.039398, 245.0], [113.023399, 940.0], [124.039703, 262.0], [125.023697, 230.0], [127.039101, 345.0], [129.0186, 279.0], [135.080704, 196.0], [136.039398, 198.0], [136.076294, 192.0], [138.055298, 223.0], [152.034393, 193.0], [163.075806, 189.0], [173.096802, 264.0], [174.9552, 424.0], [175.112, 173.0], [177.076004, 245.0], [191.107498, 197.0], [211.085495, 175.0], [216.1026, 179.0], [217.086899, 187.0], [218.1185, 191.0], [234.112793, 196.0], [247.129898, 169.0], [273.108887, 202.0], [323.077301, 238.0], [331.151215, 402.0], [366.0867, 335.0], [366.118988, 190.0], [367.064697, 431.0], [367.104401, 684.0], [367.127106, 559.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 95.0691 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "270.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002390:neg_XP_1:scan:4694", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353977", "EXTRACTSCAN": "32438", "SCANS": "32438", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-8980000000-d9dfe9cfbf3e3ca112f2"}, "peaks": [[59.012299, 293.0], [60.015701, 43.0], [71.012299, 56.0], [72.991699, 33.0], [74.023201, 350.0], [75.007202, 92.0], [76.021103, 424.0], [78.957497, 124.0], [79.955704, 89.0], [80.963501, 55.0], [85.027901, 172.0], [86.031303, 80.0], [87.007301, 35.0], [89.023102, 91.0], [93.033096, 150.0], [94.036201, 142.0], [95.012199, 58.0], [99.007004, 74.0], [100.002296, 28.0], [100.010201, 35.0], [103.918701, 29.0], [113.022598, 324.0], [114.026001, 198.0], [116.033501, 514.0], [116.926498, 34.0], [117.017601, 65.0], [130.020996, 30.0], [146.059097, 127.0], [146.937103, 90.0], [156.064697, 45.0], [158.069305, 46.0], [165.994507, 59.0], [175.023102, 58.0], [176.026901, 47.0], [182.025604, 157.0], [188.090897, 653.0], [190.049896, 29.0], [203.081207, 46.0], [209.919495, 32.0], [210.918793, 26.0], [226.015793, 999.0], [226.086594, 54.0], [227.019104, 60.0], [227.929794, 44.0], [252.913803, 46.0], [269.924988, 40.0], [270.005707, 574.0], [270.072388, 334.0], [270.213989, 198.0], [270.247589, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332554 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 59.026 Da; putative annotation: N/A; putative formula: C2H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "241.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_U:scan:825", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353978", "EXTRACTSCAN": "32439", "SCANS": "32439", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001l-3940000000-bc16225c3aeb12d5d5d2"}, "peaks": [[59.013199, 367.0], [74.0242, 48.0], [79.956902, 24.0], [83.049797, 149.0], [97.065598, 13.0], [122.028099, 13.0], [124.007301, 14.0], [135.081696, 14.0], [137.002106, 11.0], [137.097305, 16.0], [157.008499, 17.0], [160.040405, 32.0], [161.043701, 11.0], [161.097397, 19.0], [162.020004, 12.0], [162.056198, 140.0], [163.076401, 13.0], [172.098007, 27.0], [179.107895, 129.0], [181.087204, 999.0], [182.090302, 63.0], [195.063904, 63.0], [196.043793, 53.0], [197.047607, 10.0], [197.118393, 66.0], [198.059402, 52.0], [213.0616, 15.0], [223.097702, 67.0], [240.034103, 14.0], [241.1082, 721.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 170.0583 Da; putative annotation: N/A; putative formula: C8H10O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353979", "EXTRACTSCAN": "32440", "SCANS": "32440", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bj-9511000000-aef5ca2927ed3d86ed6d"}, "peaks": [[59.012798, 423.0], [68.103798, 129.0], [71.012703, 432.0], [73.028297, 273.0], [75.007797, 328.0], [81.033401, 113.0], [83.012604, 317.0], [85.028397, 376.0], [87.007797, 402.0], [95.012703, 376.0], [96.959, 351.0], [97.028503, 234.0], [99.008003, 127.0], [101.023598, 218.0], [111.044197, 153.0], [113.023804, 321.0], [117.018402, 276.0], [124.040802, 124.0], [127.039101, 999.0], [187.061401, 130.0], [189.039703, 166.0], [220.676498, 359.0], [220.702698, 312.0], [381.139587, 603.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 68.0159 Da; putative annotation: N/A; putative formula: C4H5O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "247.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2522:2019104_781_bemaier_B7_HILIC_neg_ExB7_MixCon6:scan:2135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353980", "EXTRACTSCAN": "32441", "SCANS": "32441", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07vi-8900000000-2a1201a5cffeb2b75ace"}, "peaks": [[50.538399, 145.0], [54.917099, 154.0], [58.488998, 138.0], [59.012199, 669.0], [63.302299, 133.0], [66.3032, 238.0], [71.012199, 294.0], [89.022697, 439.0], [90.902199, 149.0], [96.355698, 143.0], [101.022903, 460.0], [119.033203, 999.0], [156.584305, 156.0], [160.039001, 790.0], [161.041595, 174.0], [176.5784, 170.0], [247.040695, 183.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 296.3025 Da; putative annotation: N/A; putative formula: C16H36N6O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.327000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray059_MX746019_negLIPIDS_18-018:scan:135", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353981", "EXTRACTSCAN": "32442", "SCANS": "32442", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4401900000-b344ec2fc9af94161a09"}, "peaks": [[55.0182, 149.0], [59.013599, 190.0], [61.988602, 125.0], [71.003899, 100.0], [71.014999, 100.0], [71.809898, 115.0], [75.009399, 799.0], [75.015297, 115.0], [85.029404, 417.0], [87.008003, 291.0], [87.049004, 110.0], [101.0252, 121.0], [103.004204, 99.0], [113.015701, 310.0], [113.025002, 559.0], [121.030899, 107.0], [134.016403, 99.0], [144.872192, 105.0], [157.016205, 103.0], [162.053894, 115.0], [176.033401, 143.0], [176.996597, 100.0], [183.1418, 124.0], [193.034302, 131.0], [240.7827, 119.0], [242.070496, 122.0], [261.135193, 103.0], [309.294006, 195.0], [337.222992, 120.0], [339.290192, 112.0], [361.317413, 117.0], [411.105408, 157.0], [412.935486, 128.0], [427.358185, 131.0], [429.373901, 170.0], [431.351501, 130.0], [436.283905, 302.0], [442.269806, 125.0], [454.325287, 126.0], [455.286102, 112.0], [471.125488, 114.0], [471.244293, 99.0], [471.265289, 149.0], [471.280609, 118.0], [471.298187, 203.0], [471.311615, 209.0], [471.329987, 999.0], [471.339111, 782.0], [471.348602, 379.0], [471.355591, 213.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 482.6858 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "643.731000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_076:scan:494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353982", "EXTRACTSCAN": "32443", "SCANS": "32443", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-3900000000-95e5531ce055a98388c0"}, "peaks": [[59.012798, 154.0], [65.773102, 99.0], [71.012901, 105.0], [73.028198, 99.0], [87.007599, 132.0], [100.028, 108.0], [100.039101, 999.0], [101.023499, 118.0], [113.023804, 149.0], [121.985397, 92.0], [129.018097, 107.0], [143.033997, 102.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 240.1885 Da; putative annotation: N/A; putative formula: C18H24)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.250000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301329_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_5_Neg:scan:2755", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353983", "EXTRACTSCAN": "32444", "SCANS": "32444", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-069r-9310300000-d431d8a683fc82faf831"}, "peaks": [[57.033699, 264.0], [59.012901, 415.0], [69.033501, 88.0], [71.012802, 138.0], [72.992302, 154.0], [73.028503, 323.0], [75.007896, 247.0], [78.917999, 283.0], [79.956398, 245.0], [80.916, 255.0], [80.964203, 324.0], [83.0495, 108.0], [85.028397, 301.0], [87.007896, 239.0], [87.044296, 82.0], [96.959198, 385.0], [97.028702, 180.0], [97.065002, 89.0], [99.044197, 147.0], [107.0495, 95.0], [109.0653, 132.0], [111.007896, 105.0], [111.0448, 79.0], [113.023903, 169.0], [116.927597, 127.0], [121.065399, 82.0], [123.080704, 119.0], [125.023102, 91.0], [125.059898, 100.0], [126.904297, 134.0], [135.080505, 133.0], [137.097, 95.0], [139.075699, 85.0], [153.092407, 85.0], [177.091705, 76.0], [217.158905, 90.0], [225.0858, 100.0], [257.156403, 75.0], [257.189911, 81.0], [287.165497, 80.0], [289.1828, 75.0], [345.169098, 90.0], [345.208893, 78.0], [359.184906, 85.0], [377.236511, 78.0], [403.256989, 83.0], [421.219788, 225.0], [433.187897, 88.0], [465.175201, 229.0], [465.248505, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 706.1086 Da; putative annotation: N/A; putative formula: C30H26N8O7S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "885.165000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:729_SFG-GM_n:scan:6656", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353984", "EXTRACTSCAN": "32445", "SCANS": "32445", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9i-7921003000-f4b5d2c1853e87ef0fe2"}, "peaks": [[75.276703, 39.0], [82.776199, 41.0], [83.0131, 45.0], [85.028702, 57.0], [89.023598, 999.0], [95.012901, 63.0], [101.023499, 647.0], [101.621902, 41.0], [113.023499, 373.0], [119.033798, 254.0], [131.034195, 58.0], [143.0345, 89.0], [179.055298, 83.0], [210.847, 51.0], [239.2379, 84.0], [260.70929, 42.0], [280.264191, 191.0], [305.042694, 122.0], [349.348785, 104.0], [395.354614, 99.0], [420.383911, 134.0], [658.611328, 368.0], [659.615295, 139.0], [662.473083, 59.0], [676.62262, 87.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR305260 Norharman (delta mass: 17.8343 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "184.896000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_50_tech2-neg:scan:3459", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353985", "EXTRACTSCAN": "32446", "SCANS": "32446", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-0900000000-b7ac41193a54c62d8418"}, "peaks": [[96.178398, 10.0], [140.044693, 651.0], [141.052795, 999.0], [152.9841, 12.0], [162.498901, 27.0], [163.099792, 33.0], [165.822998, 29.0], [167.0616, 102.0], [167.964096, 12.0], [185.108505, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol - 40.0 eV (delta mass: 640.2582 Da; putative annotation: N/A; putative formula: C41H40N2OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "791.319000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093898:NEG_CSBE_CCP:scan:1427", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353986", "EXTRACTSCAN": "32447", "SCANS": "32447", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00or-9802000000-41518d100e3d3c1b0b50"}, "peaks": [[55.0177, 294.0], [59.0126, 572.0], [67.017403, 127.0], [71.012703, 273.0], [73.028, 219.0], [79.017799, 522.0], [83.012901, 961.0], [89.023201, 162.0], [95.012604, 286.0], [97.028099, 466.0], [99.007698, 492.0], [100.520699, 108.0], [101.023201, 360.0], [103.884499, 118.0], [115.039101, 615.0], [125.023399, 597.0], [127.039001, 181.0], [133.049805, 161.0], [139.038498, 361.0], [149.022507, 116.0], [157.0504, 194.0], [171.065094, 126.0], [175.060104, 999.0], [219.050903, 152.0], [303.15451, 258.0], [319.138214, 139.0], [365.144196, 624.0], [409.138397, 128.0], [788.638489, 135.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 709.6228 Da; putative annotation: N/A; putative formula: C44H87NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "888.679000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_H7_neg1_BR1:scan:12278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353987", "EXTRACTSCAN": "32448", "SCANS": "32448", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-4500200090-779afc7433ea7c0482ee"}, "peaks": [[69.040298, 18.0], [70.43, 154.0], [71.012398, 64.0], [89.023003, 193.0], [89.203201, 19.0], [93.628098, 21.0], [93.633301, 51.0], [101.022903, 116.0], [113.022903, 70.0], [119.0336, 163.0], [128.962601, 21.0], [131.034103, 32.0], [143.033096, 46.0], [161.044998, 28.0], [179.055496, 93.0], [182.767502, 22.0], [209.437805, 19.0], [383.350006, 22.0], [438.395996, 334.0], [662.611084, 44.0], [680.619873, 56.0], [842.507385, 33.0], [842.672974, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Austdiol (delta mass: 113.9988 Da; putative annotation: N/A; putative formula: C3H3N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.060000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094799:G33-177-1-1_NEG:scan:317", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353988", "EXTRACTSCAN": "32449", "SCANS": "32449", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1901000000-443e6a7417bda343ebb1"}, "peaks": [[59.014, 19.0], [61.010601, 56.0], [71.014397, 18.0], [78.959702, 11.0], [85.030197, 11.0], [87.009102, 31.0], [89.024696, 11.0], [96.970299, 16.0], [99.009003, 25.0], [101.025101, 10.0], [111.009399, 25.0], [112.988701, 59.0], [115.0215, 43.0], [125.061203, 10.0], [142.999298, 73.0], [149.046494, 55.0], [157.032196, 173.0], [161.046204, 11.0], [173.009995, 28.0], [174.046494, 16.0], [175.042801, 999.0], [194.942001, 19.0], [217.053696, 38.0], [303.054688, 30.0], [331.049194, 34.0], [348.975891, 25.0], [349.058197, 164.0], [349.098206, 12.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 165.0427 Da; putative annotation: N/A; putative formula: C8H7NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "328.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_9RF16362_NEG:scan:403", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353989", "EXTRACTSCAN": "32450", "SCANS": "32450", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-9508000000-d8eeb7ecde8fab3de773"}, "peaks": [[54.737202, 17.0], [59.012402, 88.0], [62.838001, 14.0], [69.033096, 59.0], [69.2827, 28.0], [69.767197, 14.0], [71.012497, 352.0], [73.0243, 17.0], [73.028198, 281.0], [76.472198, 13.0], [83.012497, 35.0], [84.079697, 15.0], [84.933502, 13.0], [85.028099, 45.0], [87.043701, 28.0], [89.022598, 20.0], [89.295403, 15.0], [101.023003, 77.0], [103.038597, 24.0], [108.044197, 120.0], [117.522102, 15.0], [119.033798, 14.0], [122.059898, 38.0], [123.386299, 15.0], [138.054398, 37.0], [145.049606, 156.0], [162.054901, 28.0], [163.059494, 16.0], [164.070694, 28.0], [180.065598, 37.0], [189.039398, 20.0], [284.113403, 52.0], [328.10379, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 1252.4943 Da; putative annotation: N/A; putative formula: C90H60N8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1431.550000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_GC2_01_3029:scan:337", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353990", "EXTRACTSCAN": "32451", "SCANS": "32451", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1944000000-ca5d0e4c10d7d894fc34"}, "peaks": [[71.014, 143.0], [87.004501, 77.0], [89.022797, 136.0], [97.038803, 98.0], [101.022903, 346.0], [113.023804, 999.0], [119.034599, 173.0], [124.013603, 102.0], [125.026604, 84.0], [127.039703, 214.0], [137.019608, 112.0], [143.031998, 368.0], [145.049393, 291.0], [149.041107, 116.0], [161.046906, 122.0], [163.059998, 607.0], [205.070007, 367.0], [211.059906, 105.0], [231.085205, 82.0], [247.079102, 279.0], [273.098206, 128.0], [289.091888, 239.0], [315.103485, 78.0], [331.099091, 211.0], [373.123596, 114.0], [439.231293, 96.0], [529.261108, 211.0], [543.275391, 117.0], [657.314514, 110.0], [675.309326, 76.0], [699.322815, 160.0], [717.333008, 103.0], [759.355225, 144.0], [1025.47168, 93.0], [1114.466675, 83.0], [1181.462402, 99.0], [1199.504761, 132.0], [1223.504883, 93.0], [1224.483276, 90.0], [1241.496216, 136.0], [1259.513062, 116.0], [1265.514404, 130.0], [1283.509521, 188.0], [1301.526978, 90.0], [1325.482666, 113.0], [1325.543213, 201.0], [1343.526001, 162.0], [1343.582153, 111.0], [1385.546631, 464.0], [1386.528931, 209.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Bromo-1H-pyrrole-2-carboxylic acid (delta mass: 45.1476 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "233.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A_Neg_MS2_rep2:scan:2262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353991", "EXTRACTSCAN": "32452", "SCANS": "32452", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0019-0930000000-1cab07457401508d7a86"}, "peaks": [[59.012798, 25.0], [74.470901, 15.0], [79.956398, 38.0], [85.929001, 38.0], [99.924896, 145.0], [100.932503, 23.0], [100.9524, 29.0], [101.923897, 145.0], [104.947403, 16.0], [115.9198, 130.0], [116.920097, 20.0], [116.927696, 78.0], [119.085701, 73.0], [121.950302, 30.0], [129.070007, 29.0], [132.866898, 22.0], [134.8647, 21.0], [136.9319, 16.0], [141.935394, 19.0], [143.951401, 35.0], [144.922897, 32.0], [144.942703, 65.0], [145.064896, 51.0], [147.080597, 85.0], [153.0914, 40.0], [155.1073, 32.0], [157.930496, 32.0], [161.096603, 48.0], [163.075897, 35.0], [164.926498, 47.0], [171.080994, 90.0], [175.941101, 56.0], [181.897202, 85.0], [183.893707, 17.0], [186.873001, 16.0], [186.933701, 34.0], [187.941406, 118.0], [188.941895, 18.0], [189.056, 18.0], [189.091797, 999.0], [190.0952, 128.0], [191.070801, 15.0], [191.106903, 16.0], [231.124405, 61.0], [231.136307, 16.0], [232.127701, 17.0], [233.081894, 597.0], [233.095306, 24.0], [233.117599, 58.0], [233.1548, 267.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 136.0194 Da; putative annotation: N/A; putative formula: C4H8O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "349.053000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Urine_Rat_Ea:scan:273", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353992", "EXTRACTSCAN": "32453", "SCANS": "32453", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9807000000-ed25fb51abea6299972e"}, "peaks": [[59.013302, 66.0], [63.539001, 40.0], [71.013199, 117.0], [87.008598, 63.0], [91.632896, 43.0], [92.2929, 45.0], [96.959999, 999.0], [97.029404, 104.0], [106.042603, 356.0], [113.023697, 118.0], [116.017601, 89.0], [124.007004, 77.0], [135.045807, 176.0], [136.418304, 43.0], [139.001297, 222.0], [153.017303, 51.0], [161.060806, 63.0], [178.017502, 57.0], [187.108994, 62.0], [201.053894, 66.0], [230.0448, 70.0], [305.064087, 934.0], [306.067108, 71.0], [340.865692, 51.0], [349.054199, 234.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 954.5171 Da; putative annotation: N/A; putative formula: C54H82O8S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1133.570000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:A2_GA2_01_8401:scan:412", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353993", "EXTRACTSCAN": "32454", "SCANS": "32454", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06ri-7900000104-c175bda6c2286ff0d76d"}, "peaks": [[83.013702, 105.0], [85.0233, 79.0], [88.8993, 30.0], [89.023903, 172.0], [99.009598, 103.0], [101.026001, 286.0], [102.024101, 49.0], [106.9925, 75.0], [113.023102, 601.0], [119.035103, 85.0], [123.0457, 69.0], [131.032806, 398.0], [142.008102, 66.0], [143.037003, 105.0], [144.063904, 62.0], [145.958801, 49.0], [146.936996, 56.0], [147.941406, 88.0], [149.042297, 175.0], [161.045502, 192.0], [174.9561, 91.0], [180.055603, 76.0], [180.994797, 70.0], [233.070404, 81.0], [244.107101, 38.0], [277.078613, 40.0], [283.156799, 73.0], [378.163208, 53.0], [458.853699, 91.0], [625.33783, 33.0], [661.390686, 37.0], [663.378113, 39.0], [793.445312, 183.0], [794.46167, 91.0], [795.444214, 48.0], [823.445923, 70.0], [824.442383, 70.0], [851.446594, 61.0], [930.763916, 99.0], [955.489929, 898.0], [956.477417, 282.0], [957.500671, 67.0], [1030.339844, 42.0], [1086.40564, 45.0], [1087.527954, 999.0], [1087.620361, 123.0], [1088.518433, 408.0], [1089.458008, 33.0], [1089.508545, 31.0], [1089.566528, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 298.1209 Da; putative annotation: N/A; putative formula: C10H24N2O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_2:scan:2824", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353994", "EXTRACTSCAN": "32455", "SCANS": "32455", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g1-9820010000-b6b28469dd82bb5759c4"}, "peaks": [[57.0336, 265.0], [59.012901, 523.0], [71.012901, 245.0], [72.992203, 492.0], [73.028503, 999.0], [75.007896, 255.0], [81.033699, 150.0], [83.012604, 187.0], [85.028503, 271.0], [87.007896, 304.0], [87.044098, 245.0], [95.049103, 146.0], [97.028503, 412.0], [99.008003, 191.0], [99.044197, 431.0], [101.023399, 243.0], [107.0494, 224.0], [109.0289, 193.0], [109.064697, 156.0], [111.044197, 261.0], [113.024002, 206.0], [115.039398, 162.0], [116.927803, 213.0], [123.044502, 193.0], [123.081001, 255.0], [125.023102, 165.0], [125.060204, 213.0], [127.038902, 178.0], [135.080002, 167.0], [137.060196, 323.0], [139.039505, 245.0], [147.080795, 207.0], [151.075897, 220.0], [153.055603, 181.0], [165.055298, 180.0], [165.091705, 147.0], [167.070801, 162.0], [175.075897, 167.0], [179.071304, 173.0], [191.107101, 186.0], [213.091705, 172.0], [217.086395, 177.0], [225.955307, 199.0], [267.139587, 156.0], [271.133911, 202.0], [297.115387, 150.0], [299.129486, 143.0], [327.159302, 149.0], [463.196106, 323.0], [509.193787, 580.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 298.2514 Da; putative annotation: N/A; putative formula: C18H34O3)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.297000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083835:31:scan:4008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353995", "EXTRACTSCAN": "32456", "SCANS": "32456", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-5320900000-8d5a4a5b26e6dad6e5dd"}, "peaks": [[71.014099, 239.0], [72.9935, 36.0], [73.029602, 15.0], [83.014503, 25.0], [85.030098, 58.0], [87.0093, 16.0], [89.025101, 188.0], [95.014603, 26.0], [101.025497, 227.0], [113.025902, 102.0], [119.035896, 64.0], [183.137695, 20.0], [279.233307, 187.0], [297.243896, 100.0], [441.2883, 16.0], [459.296997, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 29.0268 Da; putative annotation: N/A; putative formula: CH3N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "222.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P7_D9:scan:216", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353996", "EXTRACTSCAN": "32457", "SCANS": "32457", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udr-9710000000-9f75df96053adde108f9"}, "peaks": [[59.013302, 751.0], [67.8535, 176.0], [71.013496, 568.0], [89.023903, 999.0], [95.009102, 189.0], [101.0243, 375.0], [101.998802, 191.0], [102.004799, 312.0], [103.9804, 227.0], [129.041702, 165.0], [143.963898, 538.0], [153.902298, 191.0], [175.033401, 190.0], [202.093903, 451.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adrenochrome (delta mass: 189.053 Da; putative annotation: N/A; putative formula: C9H7N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094679:HZ-NEG:scan:7821", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353997", "EXTRACTSCAN": "32458", "SCANS": "32458", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-1891000000-93dea3ba5ac1203e0467"}, "peaks": [[61.987, 28.0], [91.054199, 21.0], [92.049301, 34.0], [92.135803, 22.0], [93.033302, 24.0], [96.9589, 208.0], [107.048798, 20.0], [112.984596, 12.0], [119.049202, 94.0], [135.044098, 132.0], [136.931396, 28.0], [163.0392, 878.0], [164.042404, 97.0], [164.926697, 36.0], [170.883499, 30.0], [174.955795, 23.0], [180.911804, 18.0], [180.965393, 18.0], [194.926697, 13.0], [196.943405, 18.0], [205.050201, 999.0], [206.053604, 126.0], [210.904007, 13.0], [212.894104, 11.0], [212.937393, 17.0], [226.876907, 11.0], [230.8992, 32.0], [232.923096, 16.0], [236.905594, 20.0], [240.932404, 28.0], [244.038406, 17.0], [244.851593, 18.0], [249.105896, 12.0], [252.876801, 19.0], [254.872604, 36.0], [254.908096, 14.0], [256.871185, 14.0], [264.901398, 22.0], [270.890106, 14.0], [272.845093, 12.0], [288.884186, 45.0], [298.882812, 41.0], [300.84201, 18.0], [302.121094, 17.0], [304.057098, 60.0], [307.082794, 16.0], [316.87439, 32.0], [318.87149, 17.0], [350.829193, 28.0], [367.102692, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 82.0419 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_2:scan:571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017353998", "EXTRACTSCAN": "32459", "SCANS": "32459", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-8980000000-cee5a55c80b60fa7b80c"}, "peaks": [[57.033699, 75.0], [59.012798, 287.0], [69.033401, 80.0], [71.012901, 108.0], [72.992302, 154.0], [73.028603, 190.0], [75.007896, 165.0], [83.013603, 83.0], [83.0494, 175.0], [84.098099, 58.0], [85.028603, 112.0], [87.007797, 177.0], [87.043999, 80.0], [95.049599, 108.0], [97.028503, 122.0], [97.064796, 92.0], [99.044098, 188.0], [101.023102, 79.0], [101.059898, 85.0], [107.0495, 76.0], [109.064903, 125.0], [111.044403, 121.0], [113.023697, 59.0], [113.060097, 79.0], [115.039299, 100.0], [121.065002, 104.0], [123.080597, 75.0], [125.023499, 69.0], [125.060097, 148.0], [127.039398, 87.0], [127.075798, 61.0], [135.080399, 73.0], [139.039795, 78.0], [139.075897, 182.0], [139.230804, 59.0], [151.0755, 86.0], [153.054794, 72.0], [153.091599, 104.0], [165.055298, 76.0], [165.091904, 87.0], [183.065903, 151.0], [190.987793, 85.0], [201.075806, 98.0], [220.327896, 216.0], [220.354004, 120.0], [227.055405, 155.0], [227.092407, 292.0], [245.039001, 75.0], [245.065796, 323.0], [245.103195, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 146.0001 Da; putative annotation: N/A; putative formula: C8H2O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "383.062000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. 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Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_B_Nov_m22:scan:190", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354000", "EXTRACTSCAN": "32461", "SCANS": "32461", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9310000000-60a0f10a7b0e2dff20d5"}, "peaks": [[58.024799, 21.0], [59.008701, 18.0], [60.9879, 23.0], [61.983002, 17.0], [69.6689, 28.0], [71.008598, 37.0], [73.035797, 20.0], [74.019798, 41.0], [78.954903, 471.0], [79.953102, 56.0], [80.961403, 55.0], [87.005898, 21.0], [87.053596, 24.0], [88.037697, 154.0], [88.985298, 102.0], [89.021698, 999.0], [90.025398, 33.0], [96.959396, 78.0], [96.968803, 281.0], [98.060097, 19.0], [110.984398, 91.0], [113.034897, 21.0], [114.055702, 14.0], [115.0028, 31.0], [124.006699, 148.0], [124.039497, 26.0], [128.034607, 85.0], [129.102203, 18.0], [130.0867, 89.0], [134.046494, 25.0], [152.995102, 132.0], [164.057602, 51.0], [167.019897, 30.0], [167.045898, 31.0], [171.0056, 26.0], [180.066498, 21.0], [185.021698, 21.0], [186.124207, 33.0], [214.155807, 25.0], [232.902298, 23.0], [241.011703, 62.0], [256.093597, 61.0], [259.022797, 33.0], [273.037994, 79.0], [296.100403, 30.0], [329.184296, 20.0], [330.128387, 15.0], [330.169006, 33.0], [331.094299, 33.0], [331.162811, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 82.0623 Da; putative annotation: N/A; putative formula: C3H6N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.085000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_B_Sept_m3:scan:293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354001", "EXTRACTSCAN": "32462", "SCANS": "32462", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0095-9713000000-c3b62f3c1849ccbd2168"}, "peaks": [[59.008598, 34.0], [70.024399, 28.0], [71.0084, 22.0], [71.0448, 104.0], [72.987801, 24.0], [74.019501, 22.0], [78.954803, 739.0], [79.953003, 191.0], [80.961304, 90.0], [82.025803, 29.0], [85.026001, 41.0], [87.005699, 26.0], [87.053398, 40.0], [88.037697, 148.0], [89.021202, 26.0], [95.932999, 206.0], [96.941399, 78.0], [96.959297, 133.0], [96.968697, 523.0], [98.023903, 29.0], [99.044403, 32.0], [106.979698, 24.0], [109.028503, 96.0], [110.9842, 92.0], [112.984596, 23.0], [113.034798, 36.0], [114.055099, 151.0], [116.070999, 22.0], [124.0065, 964.0], [128.033997, 25.0], [129.065704, 47.0], [134.046097, 100.0], [135.0298, 132.0], [141.103104, 24.0], [144.045105, 27.0], [146.081299, 193.0], [151.025696, 26.0], [183.867996, 27.0], [188.986694, 33.0], [211.021103, 36.0], [225.089203, 24.0], [227.103104, 22.0], [243.965805, 101.0], [244.129303, 45.0], [259.022308, 79.0], [267.072693, 39.0], [273.037903, 132.0], [321.886292, 23.0], [341.084686, 999.0], [341.182404, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 64.0316 Da; putative annotation: N/A; putative formula: C5H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P9_F8:scan:659", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354002", "EXTRACTSCAN": "32463", "SCANS": "32463", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-8940000000-b906971a0ecc178898f4"}, "peaks": [[51.853699, 86.0], [57.033901, 400.0], [59.013199, 755.0], [59.181198, 101.0], [69.034103, 126.0], [71.013298, 388.0], [73.028999, 256.0], [75.0084, 119.0], [81.033997, 138.0], [82.389297, 143.0], [83.049698, 126.0], [85.029297, 529.0], [87.008698, 128.0], [87.044998, 529.0], [94.549004, 112.0], [97.029602, 207.0], [97.065903, 181.0], [99.045197, 368.0], [101.060997, 176.0], [109.065804, 177.0], [110.483902, 120.0], [111.045303, 201.0], [117.0196, 128.0], [122.935303, 102.0], [123.081398, 114.0], [125.061302, 503.0], [136.360901, 137.0], [137.096802, 139.0], [139.076797, 137.0], [140.279694, 112.0], [141.0923, 178.0], [151.076294, 591.0], [151.112701, 648.0], [157.086197, 139.0], [169.123505, 999.0], [173.082901, 197.0], [174.473007, 131.0], [191.287704, 124.0], [195.1035, 135.0], [213.113297, 456.0], [213.151794, 168.0], [239.093704, 348.0], [257.105011, 516.0], [257.140015, 888.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 697.1769 Da; putative annotation: N/A; putative formula: C25H41N5O10P2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "858.222000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:662_SPC-WM_n:scan:6531", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354003", "EXTRACTSCAN": "32464", "SCANS": "32464", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f80-8912003000-51ef140d591c8cd4664c"}, "peaks": [[81.032997, 54.0], [85.028702, 53.0], [89.023697, 999.0], [95.012299, 63.0], [97.237801, 62.0], [101.023598, 726.0], [113.023598, 348.0], [119.033997, 155.0], [143.0345, 54.0], [179.0569, 59.0], [210.671204, 48.0], [271.332611, 53.0], [280.263702, 106.0], [305.026398, 113.0], [323.334015, 63.0], [369.337494, 90.0], [394.370697, 114.0], [632.59967, 459.0], [650.609985, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SYNEPHRINE (delta mass: 66.8352 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.923000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2145:00048158TP48_3Philic_P3b3_01_14261:scan:2784", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354004", "EXTRACTSCAN": "32465", "SCANS": "32465", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03ea-1590000000-77accbc34bdef16b3e6c"}, "peaks": [[24.409599, 19.0], [61.991001, 33.0], [76.969101, 73.0], [85.004204, 69.0], [98.937103, 102.0], [108.047501, 62.0], [118.041901, 80.0], [124.009003, 73.0], [130.111893, 26.0], [134.592194, 47.0], [135.220505, 20.0], [135.347305, 20.0], [136.934204, 82.0], [152.030396, 53.0], [154.945496, 62.0], [156.942703, 53.0], [157.050293, 53.0], [160.076706, 56.0], [166.0952, 76.0], [175.027893, 73.0], [179.048492, 70.0], [188.020996, 52.0], [189.468506, 21.0], [190.088501, 69.0], [190.523193, 21.0], [191.053802, 19.0], [196.903107, 480.0], [197.307297, 40.0], [199.918503, 26.0], [205.0634, 39.0], [214.019196, 64.0], [214.914307, 999.0], [215.2547, 19.0], [215.397293, 21.0], [215.4832, 29.0], [215.498505, 33.0], [215.581802, 20.0], [215.627808, 30.0], [215.914307, 218.0], [216.330994, 33.0], [216.4375, 26.0], [216.716507, 34.0], [216.978394, 19.0], [217.7789, 37.0], [231.176102, 103.0], [231.350998, 29.0], [232.168793, 70.0], [232.189407, 21.0], [232.924103, 320.0], [233.155197, 443.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 701.6412 Da; putative annotation: N/A; putative formula: C40H79N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "880.697000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095868:Thackray025_MX746019_negLIPIDS_38-038:scan:597", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354005", "EXTRACTSCAN": "32466", "SCANS": "32466", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000y-0100000090-e3ba91a502f5a487c8d7"}, "peaks": [[59.013401, 82.0], [71.013199, 32.0], [89.024498, 210.0], [101.024902, 94.0], [101.029503, 23.0], [113.023697, 55.0], [119.035202, 126.0], [143.033493, 29.0], [161.045502, 45.0], [179.056198, 66.0], [383.350586, 24.0], [410.358612, 23.0], [410.367615, 30.0], [411.366211, 27.0], [438.338409, 23.0], [438.367706, 24.0], [438.394287, 142.0], [438.404785, 64.0], [439.388214, 23.0], [439.397308, 35.0], [439.404114, 30.0], [664.625305, 25.0], [665.630005, 27.0], [682.635376, 36.0], [844.562378, 32.0], [844.576782, 33.0], [844.589172, 35.0], [844.612427, 54.0], [844.688599, 996.0], [844.721497, 138.0], [844.740112, 77.0], [844.752686, 63.0], [845.554626, 30.0], [845.624023, 31.0], [845.636475, 25.0], [845.648315, 31.0], [845.690491, 596.0], [845.735718, 53.0], [845.757019, 38.0], [846.667297, 26.0], [846.69397, 154.0], [846.711914, 70.0], [847.689087, 43.0], [847.703125, 35.0], [880.546387, 25.0], [880.577515, 35.0], [880.606323, 64.0], [880.626526, 69.0], [880.66449, 999.0], [880.727417, 70.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 663.574 Da; putative annotation: N/A; putative formula: C40H77N3O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "824.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-WM_n:scan:6511", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354006", "EXTRACTSCAN": "32467", "SCANS": "32467", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6922002000-d6cadc0887ca590ade2a"}, "peaks": [[83.012802, 43.0], [85.028397, 44.0], [87.007698, 55.0], [88.0392, 23.0], [89.023399, 999.0], [91.412804, 21.0], [95.012497, 65.0], [101.023399, 787.0], [113.015198, 34.0], [113.023399, 387.0], [119.033897, 235.0], [127.871101, 22.0], [131.033798, 44.0], [143.033005, 50.0], [149.044296, 22.0], [161.044205, 28.0], [168.042603, 23.0], [179.055801, 29.0], [239.237595, 74.0], [255.839005, 19.0], [278.248413, 71.0], [280.264191, 191.0], [294.686707, 24.0], [305.023407, 47.0], [305.063507, 42.0], [308.25769, 38.0], [335.332611, 160.0], [337.346985, 32.0], [363.327698, 34.0], [365.340393, 34.0], [381.336304, 64.0], [406.368591, 138.0], [614.584778, 23.0], [631.987305, 25.0], [644.597412, 324.0], [662.604675, 73.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"GLUCONO-1,5-LACTONE\"\" (delta mass: 200.157 Da; putative annotation: N/A; putative formula: C15H20)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "377.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_023:scan:3763", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354007", "EXTRACTSCAN": "32468", "SCANS": "32468", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9542000000-3e42345798264911742c"}, "peaks": [[57.034302, 999.0], [59.0135, 920.0], [71.050003, 315.0], [72.993301, 318.0], [73.029198, 408.0], [83.049797, 267.0], [85.029198, 257.0], [87.008301, 266.0], [87.044296, 193.0], [95.050003, 190.0], [97.0289, 210.0], [97.0653, 203.0], [99.045403, 320.0], [109.065498, 237.0], [111.044502, 254.0], [111.0812, 208.0], [113.023697, 187.0], [121.065201, 211.0], [123.081001, 314.0], [135.080994, 296.0], [137.062897, 160.0], [137.096207, 201.0], [139.076294, 196.0], [151.077698, 151.0], [151.112396, 145.0], [173.094604, 182.0], [201.125397, 155.0], [203.147003, 221.0], [215.143204, 193.0], [217.161194, 151.0], [227.180695, 178.0], [229.161301, 225.0], [243.175598, 166.0], [245.193802, 300.0], [271.173004, 390.0], [289.182709, 446.0], [315.190002, 171.0], [333.18161, 419.0], [377.18869, 579.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Acetyl-D-lactosamine (delta mass: 75.1099 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.245000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087074:ACR-12b-B-CC:scan:6476", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354008", "EXTRACTSCAN": "32469", "SCANS": "32469", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9100000000-4375755cae5f56073e11"}, "peaks": [[52.931499, 19.0], [59.0093, 49.0], [59.012299, 999.0], [63.695, 22.0], [71.0121, 110.0], [73.027901, 36.0], [76.610703, 21.0], [79.158401, 22.0], [83.012299, 25.0], [89.023003, 30.0], [92.108704, 51.0], [99.043602, 37.0], [101.023003, 75.0], [101.392601, 23.0], [109.500603, 23.0], [113.022903, 30.0], [119.033897, 23.0], [159.754501, 25.0], [161.046204, 23.0], [350.685211, 23.0], [455.125702, 30.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 27.8433 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "196.894000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:D-Gly_0_1_neg:scan:4042", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354009", "EXTRACTSCAN": "32470", "SCANS": "32470", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-68b8bffd0cfa66aa3008"}, "peaks": [[71.2295, 10.0], [75.042099, 10.0], [87.248703, 11.0], [97.128304, 11.0], [99.107101, 22.0], [109.1744, 21.0], [110.106903, 31.0], [111.058701, 26.0], [123.102798, 13.0], [124.090103, 14.0], [125.0905, 13.0], [127.227203, 13.0], [128.971695, 235.0], [130.040207, 41.0], [135.115204, 25.0], [137.037201, 24.0], [138.053299, 31.0], [141.016998, 11.0], [151.286804, 28.0], [152.038696, 35.0], [153.021194, 223.0], [153.996902, 273.0], [155.016006, 93.0], [161.013199, 33.0], [166.816605, 12.0], [169.043701, 57.0], [178.0961, 63.0], [178.871201, 999.0], [180.978302, 12.0], [182.142395, 143.0], [197.177002, 112.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 168.0791 Da; putative annotation: N/A; putative formula: C9H12O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N1_neg_2:scan:848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354010", "EXTRACTSCAN": "32471", "SCANS": "32471", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-8903000000-bc8ee28bb5075f4ed73b"}, "peaks": [[57.0336, 274.0], [59.012798, 710.0], [67.474403, 180.0], [71.012802, 576.0], [72.992203, 463.0], [73.028503, 525.0], [75.007698, 296.0], [75.673203, 190.0], [80.964203, 483.0], [81.033699, 185.0], [83.049301, 418.0], [85.028801, 999.0], [87.007797, 564.0], [87.044098, 343.0], [95.049301, 296.0], [97.028801, 356.0], [99.044296, 641.0], [101.023201, 223.0], [109.028503, 334.0], [109.064598, 241.0], [111.043999, 414.0], [113.023399, 336.0], [113.059799, 336.0], [115.039398, 207.0], [123.044403, 498.0], [125.059898, 638.0], [127.039001, 357.0], [135.044495, 281.0], [137.059998, 371.0], [139.039001, 351.0], [139.076004, 381.0], [141.055496, 312.0], [149.059494, 191.0], [151.075806, 422.0], [153.055099, 276.0], [163.038696, 179.0], [163.075806, 289.0], [165.055206, 248.0], [167.070602, 186.0], [177.092194, 193.0], [181.086304, 259.0], [189.054901, 187.0], [189.091293, 197.0], [207.100296, 209.0], [225.024506, 370.0], [306.627289, 176.0], [313.129211, 746.0], [313.166595, 287.0], [359.080414, 753.0], [359.127686, 775.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucopyranuronic acid - 40.0 eV (delta mass: 333.1949 Da; putative annotation: N/A; putative formula: C20H31NO-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "526.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC8_MSMS_600_1500:scan:943", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354011", "EXTRACTSCAN": "32472", "SCANS": "32472", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9106000000-31aa6767383cc2f14cdf"}, "peaks": [[50.497501, 11.0], [55.0186, 35.0], [57.034302, 99.0], [59.013599, 60.0], [68.632698, 14.0], [70.416801, 13.0], [71.014, 91.0], [72.993202, 76.0], [75.004898, 23.0], [75.008904, 523.0], [83.014198, 18.0], [85.0299, 357.0], [87.009102, 31.0], [93.035202, 91.0], [94.030998, 17.0], [95.014099, 30.0], [99.009804, 15.0], [113.025497, 61.0], [133.017105, 25.0], [137.098007, 18.0], [150.057007, 75.0], [153.129593, 16.0], [194.0466, 29.0], [265.355713, 15.0], [331.082306, 18.0], [331.17691, 999.0], [332.179993, 144.0], [446.134003, 16.0], [465.015686, 16.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1H-Indole-3-propanoic acid (delta mass: 84.0583 Da; putative annotation: N/A; putative formula: C5H8O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "272.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094613:41_b2t3_double_KO:scan:3138", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354012", "EXTRACTSCAN": "32473", "SCANS": "32473", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0390000000-213d52dd25d1b6897e06"}, "peaks": [[150.091507, 17.0], [170.060501, 99.0], [171.068405, 182.0], [172.076202, 58.0], [184.076096, 32.0], [213.116592, 15.0], [226.123596, 16.0], [228.139206, 999.0], [272.129608, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,7-Dihydroxy-2-naphthoic acid (delta mass: 42.0105 Da; putative annotation: N/A; putative formula: C2H2O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "245.046000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:4948", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354013", "EXTRACTSCAN": "32474", "SCANS": "32474", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0k9t-0790000000-282e21828ab9430da20c"}, "peaks": [[59.012501, 55.0], [60.648102, 26.0], [70.025803, 61.0], [74.205101, 23.0], [96.7798, 42.0], [130.041107, 324.0], [131.048904, 319.0], [158.036194, 493.0], [159.044006, 463.0], [173.060196, 49.0], [200.047394, 55.0], [201.054901, 816.0], [245.020203, 56.0], [245.045395, 999.0], [245.083405, 56.0], [245.117401, 41.0], [245.139008, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-KETO-3-DEOXY-D-GLUCONIC ACID (delta mass: 97.0527 Da; putative annotation: N/A; putative formula: C5H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "274.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P3_NEG:scan:502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354014", "EXTRACTSCAN": "32475", "SCANS": "32475", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-5940000000-f94ea258fff551095433"}, "peaks": [[58.7953, 55.0], [59.0126, 58.0], [67.086304, 44.0], [69.033096, 129.0], [69.846802, 53.0], [70.910301, 53.0], [71.012497, 66.0], [71.023598, 49.0], [72.152199, 50.0], [74.023399, 87.0], [75.2808, 54.0], [84.044098, 205.0], [85.028, 90.0], [87.055099, 58.0], [88.0392, 71.0], [96.044296, 101.0], [97.028297, 52.0], [101.070503, 58.0], [128.034103, 321.0], [140.070404, 377.0], [146.897293, 106.0], [158.049301, 154.0], [158.091995, 102.0], [175.8871, 68.0], [184.060593, 999.0], [226.072296, 64.0], [244.093903, 111.0], [255.410599, 70.0], [274.063293, 128.0], [274.094391, 712.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2E)-N-(4-Acetamidobutyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide (delta mass: 134.0378 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.189000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:10039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354015", "EXTRACTSCAN": "32476", "SCANS": "32476", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-008a-0950000000-9ea789d8a4246b2bc0af"}, "peaks": [[96.958298, 13.0], [132.020004, 46.0], [133.030899, 70.0], [134.036194, 999.0], [135.044693, 346.0], [146.080002, 146.0], [147.042404, 49.0], [149.059799, 321.0], [160.020599, 68.0], [161.023804, 230.0], [175.039703, 160.0], [176.030807, 18.0], [229.098099, 20.0], [231.082993, 41.0], [231.093704, 20.0], [247.104401, 138.0], [248.117004, 127.0], [261.115509, 44.0], [263.139313, 87.0], [273.088806, 367.0], [274.092804, 445.0], [275.109894, 67.0], [289.127106, 114.0], [423.163513, 111.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 97.0524 Da; putative annotation: N/A; putative formula: C5H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_13-01:scan:127", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354016", "EXTRACTSCAN": "32477", "SCANS": "32477", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5900000000-4d8fce510336a6be7cf9"}, "peaks": [[59.013302, 250.0], [71.013397, 189.0], [72.992599, 107.0], [73.028999, 88.0], [78.958702, 189.0], [80.964798, 77.0], [83.013496, 69.0], [84.045097, 77.0], [85.029198, 139.0], [87.008499, 708.0], [88.987801, 205.0], [89.0242, 235.0], [94.029701, 331.0], [96.959999, 128.0], [96.969498, 461.0], [97.029404, 87.0], [99.044998, 54.0], [100.040298, 119.0], [101.0243, 202.0], [110.985298, 151.0], [113.024399, 126.0], [114.056099, 84.0], [115.0037, 227.0], [116.0718, 78.0], [117.019501, 70.0], [126.056, 108.0], [127.040199, 65.0], [128.035507, 163.0], [129.019394, 78.0], [132.030197, 103.0], [133.014297, 716.0], [135.031296, 136.0], [142.050995, 110.0], [143.035202, 58.0], [143.119095, 63.0], [144.066803, 68.0], [151.026199, 999.0], [154.061996, 55.0], [161.045303, 98.0], [169.017502, 77.0], [170.046005, 84.0], [172.0616, 339.0], [173.093506, 83.0], [186.040894, 83.0], [187.108902, 496.0], [188.056396, 232.0], [202.072205, 220.0], [203.104004, 54.0], [224.093002, 180.0], [322.11441, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Trifluoroacetylpyrrole (delta mass: 64.961 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.978000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002517:Neg_Valencia_Ac1_2_TP4i:scan:321", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354017", "EXTRACTSCAN": "32478", "SCANS": "32478", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-6920000000-1ff2ad466902948636c2"}, "peaks": [[58.2383, 63.0], [61.9884, 74.0], [68.995598, 935.0], [74.762802, 59.0], [77.718697, 59.0], [79.738998, 63.0], [80.306198, 72.0], [92.995697, 292.0], [112.985298, 999.0], [118.648697, 58.0], [126.9048, 133.0], [132.151001, 55.0], [142.992203, 333.0], [162.025803, 151.0], [162.998993, 235.0], [163.033096, 168.0], [166.993607, 105.0], [181.941895, 60.0], [198.128494, 63.0], [206.9879, 75.0], [220.766098, 101.0], [226.799805, 382.0], [226.9944, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol - 30.0 eV (delta mass: 11.8988 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.960000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS307:Urine_90_Top10_NEG:scan:2907", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354018", "EXTRACTSCAN": "32479", "SCANS": "32479", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4900000000-49416c9ec649f514b6f7"}, "peaks": [[56.994499, 106.0], [56.9949, 183.0], [56.9953, 244.0], [56.995701, 195.0], [56.996201, 112.0], [71.012497, 136.0], [71.0131, 233.0], [71.013603, 300.0], [71.014198, 229.0], [71.014801, 132.0], [73.028198, 117.0], [73.028801, 189.0], [73.029404, 210.0], [73.029999, 143.0], [75.008499, 120.0], [75.009102, 111.0], [87.008499, 91.0], [89.022598, 106.0], [89.023399, 210.0], [89.0242, 315.0], [89.025002, 297.0], [89.025803, 184.0], [101.023903, 106.0], [101.024902, 106.0], [119.032501, 110.0], [119.033699, 198.0], [119.035004, 275.0], [119.036201, 234.0], [119.037399, 140.0], [119.046997, 99.0], [119.048203, 223.0], [119.0494, 355.0], [119.050697, 365.0], [119.051903, 239.0], [119.053101, 118.0], [122.965797, 88.0], [122.967102, 124.0], [122.968399, 105.0], [133.049393, 107.0], [133.050903, 142.0], [133.052307, 112.0], [145.049698, 94.0], [145.051407, 117.0], [163.055695, 158.0], [163.057602, 461.0], [163.059601, 788.0], [163.0616, 999.0], [163.063599, 755.0], [163.065506, 433.0], [163.067505, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 268.1466 Da; putative annotation: N/A; putative formula: C18H20O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ166_neg_1:scan:2832", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354019", "EXTRACTSCAN": "32480", "SCANS": "32480", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052f-9500500000-60462e96b95adb6c1c9a"}, "peaks": [[57.0336, 313.0], [59.012699, 448.0], [71.013, 264.0], [71.049202, 109.0], [72.992203, 235.0], [73.028603, 204.0], [75.007896, 329.0], [78.918198, 124.0], [79.956497, 121.0], [80.915802, 89.0], [80.964302, 118.0], [83.049301, 161.0], [85.028603, 307.0], [87.008102, 229.0], [87.044403, 155.0], [95.0495, 107.0], [96.959198, 255.0], [97.028702, 105.0], [99.008102, 97.0], [99.044403, 163.0], [109.065201, 95.0], [111.008202, 104.0], [111.044403, 129.0], [111.080803, 136.0], [113.023399, 264.0], [116.927399, 163.0], [121.065201, 155.0], [123.080803, 84.0], [125.059998, 180.0], [126.904198, 164.0], [127.039803, 100.0], [133.065002, 87.0], [137.060501, 109.0], [137.096802, 141.0], [139.076202, 118.0], [151.075897, 96.0], [163.112305, 93.0], [165.091293, 89.0], [191.108704, 79.0], [225.2491, 147.0], [285.148193, 79.0], [325.217102, 114.0], [343.229797, 167.0], [361.242706, 99.0], [405.226898, 220.0], [431.206696, 151.0], [449.218994, 393.0], [475.200104, 107.0], [493.182007, 523.0], [493.241211, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-hydroxy-2-methylbenzo[b]furan-3-carboxylic acid CollisionEnergy:102040 (delta mass: 15.9378 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.973000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095481:Ex_23_30_PJ53:scan:1572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354020", "EXTRACTSCAN": "32481", "SCANS": "32481", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-1940000000-97226fdbbd2491063903"}, "peaks": [[48.000401, 42.0], [48.000801, 49.0], [48.001202, 42.0], [48.0732, 43.0], [48.073601, 50.0], [51.988098, 53.0], [51.988499, 51.0], [71.151001, 53.0], [71.151802, 56.0], [71.152496, 43.0], [91.416496, 42.0], [91.417503, 55.0], [91.418602, 51.0], [118.990196, 114.0], [118.991699, 217.0], [118.993301, 306.0], [118.994904, 253.0], [118.996399, 148.0], [118.998001, 50.0], [129.753601, 43.0], [129.755295, 48.0], [162.889008, 44.0], [162.891495, 60.0], [162.893997, 58.0], [162.973694, 45.0], [162.976196, 202.0], [162.978699, 522.0], [162.981201, 867.0], [162.983704, 999.0], [162.986206, 700.0], [162.988693, 373.0], [162.991196, 114.0], [178.646194, 47.0], [178.649094, 43.0], [189.924194, 42.0], [189.927399, 51.0], [189.930496, 45.0], [191.032104, 50.0], [191.035294, 61.0], [191.038406, 54.0], [200.445297, 42.0], [200.4487, 50.0], [200.452103, 43.0], [206.961502, 65.0], [206.964996, 237.0], [206.968597, 450.0], [206.972198, 653.0], [206.9758, 580.0], [206.979294, 352.0], [206.982895, 142.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Pyrrole 2-carboxylate - 40.0 eV (delta mass: 128.0473 Da; putative annotation: N/A; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "238.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA1_C18neg:scan:3359", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354021", "EXTRACTSCAN": "32482", "SCANS": "32482", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bl-0910000000-4862b5973eb5b825b7b9"}, "peaks": [[81.107803, 163.0], [110.016502, 180.0], [115.0243, 163.0], [116.486, 158.0], [123.0075, 318.0], [123.044403, 999.0], [123.052101, 150.0], [125.060898, 179.0], [129.019608, 167.0], [140.891296, 178.0], [178.050201, 642.0], [179.057999, 343.0], [194.081207, 778.0], [238.072098, 744.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 94.0417 Da; putative annotation: N/A; putative formula: C6H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P5_F9:scan:131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354022", "EXTRACTSCAN": "32483", "SCANS": "32483", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9540000000-6d0560c9c99087283979"}, "peaks": [[57.033798, 103.0], [59.013199, 629.0], [63.8064, 77.0], [65.563103, 84.0], [69.034103, 109.0], [71.013298, 321.0], [73.028603, 111.0], [75.0084, 219.0], [80.980202, 141.0], [83.050003, 159.0], [85.029099, 174.0], [87.044701, 117.0], [94.005699, 109.0], [97.029297, 173.0], [97.065804, 129.0], [97.520699, 88.0], [99.045403, 108.0], [111.045097, 115.0], [115.040298, 128.0], [116.976303, 131.0], [125.061203, 143.0], [127.001297, 150.0], [151.112503, 181.0], [153.092407, 155.0], [166.059006, 179.0], [195.103607, 284.0], [197.082596, 139.0], [213.113007, 192.0], [239.092804, 172.0], [257.103088, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 246.1258 Da; putative annotation: N/A; putative formula: C15H18O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F9_neg_2:scan:2708", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354023", "EXTRACTSCAN": "32484", "SCANS": "32484", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9740100000-59da473b74828009a26c"}, "peaks": [[52.937698, 158.0], [59.012798, 701.0], [66.312698, 176.0], [69.033501, 243.0], [71.012703, 361.0], [72.992104, 562.0], [73.028397, 999.0], [75.007797, 365.0], [83.012802, 290.0], [85.028503, 268.0], [87.007698, 497.0], [87.044098, 273.0], [95.0494, 203.0], [97.028702, 347.0], [99.008202, 217.0], [99.043999, 313.0], [101.023201, 209.0], [107.0495, 181.0], [109.028397, 244.0], [111.043999, 264.0], [113.023598, 253.0], [115.038803, 254.0], [121.065598, 201.0], [123.044197, 321.0], [124.202797, 153.0], [133.064697, 226.0], [135.043304, 212.0], [135.080505, 207.0], [139.040207, 186.0], [139.075104, 207.0], [151.076202, 265.0], [153.055099, 322.0], [161.0961, 220.0], [163.075607, 170.0], [165.054199, 179.0], [165.093002, 162.0], [179.071503, 189.0], [189.091003, 283.0], [193.085907, 167.0], [201.090103, 238.0], [205.087097, 196.0], [215.072098, 156.0], [218.531601, 988.0], [218.558701, 787.0], [245.120499, 172.0], [261.1138, 177.0], [263.622986, 164.0], [303.136688, 182.0], [451.164703, 191.0], [483.187408, 480.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 692.6118 Da; putative annotation: N/A; putative formula: C48H76N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.657000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:754_SFG-WM_n:scan:6934", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354024", "EXTRACTSCAN": "32485", "SCANS": "32485", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-6912102000-8978e20d5e9eff176583"}, "peaks": [[83.012802, 38.0], [85.028397, 37.0], [87.007698, 40.0], [88.038803, 35.0], [88.757103, 31.0], [89.023499, 999.0], [89.0299, 41.0], [89.679398, 29.0], [90.026802, 58.0], [95.012703, 64.0], [101.016197, 56.0], [101.023399, 815.0], [101.031097, 39.0], [102.026497, 78.0], [112.516296, 24.0], [113.023399, 403.0], [114.027298, 40.0], [119.033798, 225.0], [131.033905, 50.0], [141.992798, 28.0], [143.0336, 64.0], [238.469498, 31.0], [239.238693, 68.0], [280.263489, 162.0], [281.267212, 71.0], [305.016693, 31.0], [305.051392, 76.0], [308.2612, 44.0], [334.390411, 33.0], [363.362091, 114.0], [364.365997, 111.0], [410.374298, 54.0], [434.403107, 44.0], [435.40329, 81.0], [476.597809, 30.0], [581.592285, 30.0], [643.619324, 33.0], [672.629272, 62.0], [673.63208, 407.0], [691.639709, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucuronic acid (delta mass: 323.0625 Da; putative annotation: N/A; putative formula: C11H13N7OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "516.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088324:Neg_LC51:scan:546", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354025", "EXTRACTSCAN": "32486", "SCANS": "32486", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-9300070000-09aa1474fb21952cdb07"}, "peaks": [[57.033001, 24.0], [57.345699, 28.0], [57.408001, 16.0], [59.012001, 28.0], [71.0121, 49.0], [72.991302, 45.0], [73.027702, 26.0], [73.094498, 20.0], [75.007202, 279.0], [85.027802, 302.0], [87.007401, 25.0], [89.022697, 20.0], [91.238701, 20.0], [91.906097, 120.0], [91.9114, 21.0], [92.926399, 144.0], [94.923599, 48.0], [98.731499, 20.0], [99.0075, 24.0], [101.022797, 29.0], [103.002197, 47.0], [111.987503, 23.0], [113.023201, 231.0], [123.115997, 22.0], [144.867203, 23.0], [156.9599, 24.0], [193.035294, 103.0], [212.009399, 27.0], [216.547195, 22.0], [266.804688, 52.0], [282.035492, 24.0], [310.057404, 86.0], [340.067413, 28.0], [516.021729, 28.0], [516.099121, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 212.157 Da; putative annotation: N/A; putative formula: C16H20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_066:scan:3697", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354026", "EXTRACTSCAN": "32487", "SCANS": "32487", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9310000000-45e83c82a9b0172dd771"}, "peaks": [[52.094501, 135.0], [57.0341, 516.0], [59.0135, 999.0], [69.0345, 134.0], [71.0495, 254.0], [72.992798, 366.0], [73.029099, 322.0], [83.012497, 140.0], [83.050201, 230.0], [85.028801, 215.0], [87.008003, 333.0], [87.044403, 217.0], [95.049599, 170.0], [96.959, 222.0], [97.028702, 181.0], [97.064903, 174.0], [99.009201, 170.0], [99.044998, 450.0], [109.066002, 188.0], [111.045601, 287.0], [113.0252, 147.0], [117.932899, 154.0], [123.081703, 274.0], [125.060501, 216.0], [137.0979, 241.0], [139.076797, 172.0], [151.113007, 170.0], [178.292999, 140.0], [187.112701, 158.0], [225.893799, 155.0], [229.160706, 171.0], [255.1772, 195.0], [273.183502, 223.0], [299.209686, 301.0], [317.211212, 198.0], [361.199188, 331.0], [405.186615, 345.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucose (delta mass: 150.1769 Da; putative annotation: N/A; putative formula: C12H22O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.233000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_34LM_BESC-351-Clat-LM_2_Rg70to1050-CE102040-leaf-S1_Run187:scan:680", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354027", "EXTRACTSCAN": "32488", "SCANS": "32488", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9011000000-98fdb7652eff16e0d8c8"}, "peaks": [[59.013199, 999.0], [71.013298, 28.0], [85.029099, 13.0], [101.024597, 24.0], [113.024399, 15.0], [161.045502, 60.0], [269.103088, 125.0], [329.100586, 11.0], [329.233093, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 171.1473 Da; putative annotation: N/A; putative formula: C7H17N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "315.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1955", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354028", "EXTRACTSCAN": "32489", "SCANS": "32489", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-236e15cee7b76afd88fb"}, "peaks": [[55.0182, 30.0], [66.034401, 15.0], [67.029602, 15.0], [70.029198, 24.0], [71.013298, 12.0], [78.958702, 43.0], [82.029404, 59.0], [85.040398, 30.0], [92.041901, 13.0], [96.969498, 34.0], [101.058098, 17.0], [102.053299, 17.0], [103.917397, 33.0], [109.032402, 39.0], [114.044403, 16.0], [116.038803, 36.0], [116.0597, 999.0], [117.042198, 12.0], [117.063301, 36.0], [126.040901, 54.0], [127.036003, 170.0], [127.044899, 11.0], [128.039505, 19.0], [130.072998, 42.0], [140.057404, 12.0], [140.093704, 12.0], [141.052399, 111.0], [142.055695, 20.0], [153.053696, 13.0], [154.074097, 11.0], [166.075394, 13.0], [168.091599, 23.0], [183.104706, 33.0], [185.047104, 75.0], [186.049301, 14.0], [203.0737, 12.0], [239.172302, 20.0], [270.123901, 22.0], [271.062195, 13.0], [271.127411, 13.0], [272.072113, 17.0], [314.115295, 13.0], [315.193787, 29.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 196.0733 Da; putative annotation: N/A; putative formula: C10H12O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E8_NEG:scan:1695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354029", "EXTRACTSCAN": "32490", "SCANS": "32490", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-8814900000-48c0b77c0677b147aecd"}, "peaks": [[55.017601, 52.0], [58.0047, 62.0], [59.009602, 12.0], [59.012501, 336.0], [68.996696, 10.0], [70.071503, 36.0], [71.012497, 136.0], [73.028099, 46.0], [83.012497, 64.0], [85.999496, 37.0], [89.023003, 38.0], [97.027901, 11.0], [99.0075, 130.0], [101.023102, 92.0], [107.084503, 15.0], [111.007202, 15.0], [113.0233, 13.0], [115.038498, 44.0], [119.033401, 42.0], [125.022598, 11.0], [125.095299, 32.0], [139.065994, 10.0], [139.075302, 134.0], [151.074997, 382.0], [151.087402, 15.0], [169.010895, 10.0], [169.085693, 26.0], [183.064804, 68.0], [184.356796, 10.0], [195.064896, 29.0], [213.076401, 122.0], [345.155792, 118.0], [363.165588, 20.0], [377.144409, 172.0], [389.144806, 242.0], [407.155487, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Chloralose (delta mass: 37.9734 Da; putative annotation: N/A; putative formula: C2H-1O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.928000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087190:201904_SW_2026_neg:scan:5504", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354030", "EXTRACTSCAN": "32491", "SCANS": "32491", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f6t-2349000000-59937c75273ae8bcbd04"}, "peaks": [[57.0341, 78.0], [59.013302, 230.0], [63.962002, 61.0], [71.013496, 241.0], [73.029297, 102.0], [74.526199, 51.0], [79.957199, 63.0], [85.029198, 72.0], [87.008499, 71.0], [96.959999, 138.0], [99.008904, 100.0], [101.0243, 289.0], [113.024399, 209.0], [118.903999, 100.0], [159.029404, 64.0], [161.045502, 806.0], [166.7677, 53.0], [170.354202, 52.0], [183.269196, 52.0], [187.113007, 71.0], [189.040695, 94.0], [208.4953, 107.0], [209.079193, 99.0], [215.107895, 62.0], [231.139099, 66.0], [233.117996, 129.0], [239.143799, 76.0], [250.145203, 55.0], [255.139099, 59.0], [257.118011, 118.0], [257.154694, 416.0], [273.149109, 93.0], [277.066711, 69.0], [277.10611, 82.0], [277.145111, 76.0], [280.983002, 233.0], [283.133789, 183.0], [283.170197, 214.0], [301.108185, 147.0], [301.144196, 667.0], [301.180298, 397.0], [301.542297, 147.0], [306.95459, 113.0], [308.951996, 206.0], [327.160095, 100.0], [344.929413, 84.0], [345.101105, 354.0], [345.134613, 999.0], [345.170685, 899.0], [345.191803, 104.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Laminaritetraose (delta mass: 750.3429 Da; putative annotation: N/A; putative formula: C47H50N4OS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1415.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:C2_GC2_01_3029:scan:371", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354031", "EXTRACTSCAN": "32492", "SCANS": "32492", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0400-2934000000-a059a2bb7556985fa986"}, "peaks": [[87.008499, 329.0], [89.0242, 399.0], [99.008904, 191.0], [101.025803, 224.0], [113.023804, 999.0], [115.038399, 153.0], [119.0345, 169.0], [124.015198, 261.0], [125.022903, 243.0], [127.039803, 453.0], [143.035095, 282.0], [145.046402, 196.0], [149.045303, 140.0], [161.041595, 230.0], [163.061203, 500.0], [205.069595, 332.0], [247.083694, 247.0], [446.500305, 190.0], [495.250488, 136.0], [531.268677, 210.0], [543.28009, 177.0], [749.340576, 156.0], [803.37262, 137.0], [821.374573, 185.0], [839.393921, 161.0], [905.429016, 148.0], [977.416809, 146.0], [1033.453369, 132.0], [1055.451172, 177.0], [1081.478516, 132.0], [1097.478149, 153.0], [1105.486572, 235.0], [1165.490479, 441.0], [1166.511719, 161.0], [1183.490723, 196.0], [1207.496826, 154.0], [1225.522461, 385.0], [1243.502319, 149.0], [1267.521118, 326.0], [1268.512085, 175.0], [1285.524658, 183.0], [1309.522705, 178.0], [1310.537109, 181.0], [1311.560791, 135.0], [1327.54834, 507.0], [1328.555664, 224.0], [1369.569092, 647.0], [1370.492798, 138.0], [1370.55603, 304.0], [1371.587402, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 41.0341 Da; putative annotation: N/A; putative formula: CH3N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "232.054000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:E44_NEG:scan:716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354032", "EXTRACTSCAN": "32493", "SCANS": "32493", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4980000000-49709a6092b10f92ca9c"}, "peaks": [[57.033298, 70.0], [58.036598, 73.0], [59.012402, 188.0], [61.693802, 84.0], [70.3619, 164.0], [82.375, 74.0], [88.4039, 86.0], [103.919502, 76.0], [122.003998, 82.0], [126.062698, 335.0], [143.070404, 96.0], [144.073196, 264.0], [159.835297, 86.0], [170.052597, 187.0], [180.957108, 72.0], [188.064102, 196.0], [207.2957, 79.0], [214.043106, 146.0], [214.912994, 140.0], [232.054199, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Amino-2-quinolinecarboxylic acid (delta mass: 65.9477 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "252.999000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003129:Mliver_lipid_neg_13:scan:32315", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354033", "EXTRACTSCAN": "32494", "SCANS": "32494", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-0090000000-245875ee35d556cb8602"}, "peaks": [[169.044403, 71.0], [206.990601, 607.0], [209.002701, 999.0], [209.869705, 285.0], [225.001602, 592.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 312.1375 Da; putative annotation: N/A; putative formula: C20H16N4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "537.199000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F8_neg_2:scan:2601", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354034", "EXTRACTSCAN": "32495", "SCANS": "32495", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00tr-9830010000-60e20df74ba5fdc355da"}, "peaks": [[57.033501, 260.0], [59.012798, 483.0], [71.012703, 266.0], [72.992203, 390.0], [73.028503, 684.0], [75.007698, 344.0], [81.033501, 150.0], [83.012802, 125.0], [85.028503, 262.0], [87.007599, 413.0], [87.0438, 143.0], [89.023201, 119.0], [95.048897, 131.0], [97.028397, 369.0], [99.007797, 232.0], [99.043999, 217.0], [101.023102, 215.0], [107.049004, 152.0], [109.028297, 215.0], [111.008102, 175.0], [111.044296, 219.0], [112.985001, 108.0], [113.023697, 177.0], [116.927299, 262.0], [123.043999, 248.0], [123.0811, 152.0], [125.059898, 274.0], [127.039299, 180.0], [135.044006, 125.0], [135.080795, 157.0], [137.060196, 279.0], [149.060303, 163.0], [153.055298, 196.0], [160.841202, 156.0], [163.075607, 145.0], [165.054596, 178.0], [167.070908, 188.0], [179.071304, 143.0], [217.085999, 166.0], [218.714005, 999.0], [231.063599, 143.0], [243.101303, 149.0], [245.119293, 117.0], [289.107788, 129.0], [295.170898, 125.0], [303.150696, 178.0], [311.127686, 128.0], [491.223297, 184.0], [505.187805, 108.0], [537.20343, 423.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 262.0707 Da; putative annotation: N/A; putative formula: C12H14N4O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "765.232000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON7_neg-milk:scan:5100", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354035", "EXTRACTSCAN": "32496", "SCANS": "32496", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ikc-0649343100-340d4e4dabfd08f787c8"}, "peaks": [[73.0252, 43.0], [83.014198, 43.0], [87.006104, 43.0], [89.027397, 50.0], [97.027, 43.0], [101.022301, 100.0], [116.941803, 43.0], [143.035904, 100.0], [149.046097, 43.0], [155.027695, 100.0], [161.043106, 966.0], [171.014404, 50.0], [179.057297, 284.0], [183.024399, 100.0], [195.027695, 100.0], [201.031799, 50.0], [215.048904, 43.0], [221.065002, 43.0], [224.355698, 43.0], [225.044495, 100.0], [243.049805, 369.0], [261.054901, 150.0], [263.075195, 249.0], [265.762695, 43.0], [273.054108, 50.0], [281.091797, 100.0], [285.061798, 100.0], [303.064606, 999.0], [323.084595, 50.0], [341.110413, 785.0], [345.077606, 100.0], [363.093201, 567.0], [401.138306, 200.0], [405.114105, 50.0], [423.118988, 249.0], [453.119293, 50.0], [465.131195, 200.0], [483.123901, 100.0], [507.148407, 50.0], [525.145813, 249.0], [528.070923, 50.0], [543.171997, 200.0], [567.167908, 100.0], [585.167786, 685.0], [605.179688, 50.0], [623.231384, 50.0], [627.184692, 440.0], [645.187927, 299.0], [683.232788, 200.0], [705.201294, 396.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 332.1263 Da; putative annotation: N/A; putative formula: C11H20N6O4S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "509.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:1838", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354036", "EXTRACTSCAN": "32497", "SCANS": "32497", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05fr-6920020000-dab207a05d9b148f2ba4"}, "peaks": [[57.0336, 137.0], [59.012798, 488.0], [71.012802, 179.0], [72.992203, 386.0], [73.028603, 550.0], [75.008202, 180.0], [81.033699, 154.0], [85.028397, 210.0], [87.007698, 383.0], [87.044197, 140.0], [95.0494, 161.0], [97.028198, 183.0], [99.007698, 148.0], [101.023499, 212.0], [107.049202, 141.0], [111.007698, 144.0], [111.044098, 225.0], [113.023399, 169.0], [113.059799, 159.0], [115.039497, 117.0], [115.919899, 136.0], [116.927696, 279.0], [121.065399, 134.0], [123.044403, 214.0], [125.023399, 219.0], [125.059998, 156.0], [135.044907, 116.0], [137.059998, 185.0], [147.044495, 123.0], [149.059494, 122.0], [151.039902, 117.0], [151.076797, 152.0], [153.054306, 114.0], [159.081207, 133.0], [163.075104, 162.0], [167.071106, 171.0], [177.090607, 114.0], [179.069702, 140.0], [185.096802, 112.0], [189.090897, 142.0], [199.076401, 137.0], [220.141693, 533.0], [229.087708, 136.0], [263.092407, 132.0], [269.119202, 137.0], [271.098694, 114.0], [331.122009, 113.0], [465.183807, 109.0], [477.163605, 140.0], [509.169586, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 326.1524 Da; putative annotation: N/A; putative formula: C12H28N2O4P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "521.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F9_neg_1:scan:2547", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354037", "EXTRACTSCAN": "32498", "SCANS": "32498", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9721020000-7e9210cb90a800316e81"}, "peaks": [[57.033501, 272.0], [59.012901, 398.0], [71.012802, 196.0], [72.991997, 541.0], [73.028503, 810.0], [75.007599, 224.0], [81.033501, 266.0], [83.012802, 184.0], [85.028503, 203.0], [87.007896, 330.0], [95.049202, 206.0], [97.028603, 369.0], [99.008102, 183.0], [99.044098, 175.0], [101.023399, 222.0], [109.065201, 177.0], [111.007896, 141.0], [111.044403, 279.0], [113.023499, 173.0], [116.927696, 177.0], [121.064796, 212.0], [123.0439, 245.0], [123.079803, 168.0], [125.059601, 129.0], [127.040001, 145.0], [135.080597, 147.0], [137.059799, 186.0], [139.038895, 195.0], [139.075394, 147.0], [147.043793, 140.0], [149.060593, 186.0], [151.039307, 158.0], [175.076401, 170.0], [179.071198, 149.0], [189.092194, 133.0], [225.914001, 140.0], [225.936905, 137.0], [271.13559, 138.0], [283.134003, 153.0], [285.114197, 136.0], [297.113586, 187.0], [297.150299, 127.0], [313.144806, 156.0], [325.144714, 156.0], [327.122589, 136.0], [339.15979, 135.0], [369.130096, 141.0], [369.17569, 129.0], [489.174011, 127.0], [521.198181, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 210.1422 Da; putative annotation: N/A; putative formula: C16H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "579.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_7:scan:3696", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354038", "EXTRACTSCAN": "32499", "SCANS": "32499", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-010r-9510010000-e72b1a55c9909f3c0daa"}, "peaks": [[55.017899, 133.0], [57.0336, 165.0], [59.012901, 160.0], [71.012703, 185.0], [72.992104, 243.0], [73.028603, 999.0], [75.007698, 134.0], [78.958199, 202.0], [79.956497, 493.0], [80.964302, 966.0], [81.0336, 110.0], [83.049202, 136.0], [85.028397, 158.0], [87.007797, 225.0], [87.044197, 203.0], [94.979401, 116.0], [95.049004, 217.0], [97.028702, 219.0], [99.007797, 241.0], [99.044296, 210.0], [101.0233, 215.0], [111.007401, 223.0], [111.043999, 148.0], [113.0233, 176.0], [113.060097, 115.0], [115.919403, 137.0], [116.927399, 196.0], [121.064796, 151.0], [123.044296, 220.0], [125.023399, 208.0], [126.9039, 192.0], [137.059799, 170.0], [139.039001, 165.0], [149.059296, 117.0], [151.039703, 114.0], [153.054504, 119.0], [162.837799, 139.0], [163.075302, 116.0], [165.055695, 133.0], [175.074905, 115.0], [177.054001, 110.0], [179.069595, 118.0], [187.076599, 125.0], [218.360107, 419.0], [218.3871, 564.0], [227.142303, 110.0], [303.135193, 122.0], [303.168396, 172.0], [579.177917, 268.0], [579.267578, 470.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 104.0991 Da; putative annotation: N/A; putative formula: C9H12O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "295.119000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_060:scan:3196", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354039", "EXTRACTSCAN": "32500", "SCANS": "32500", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7940000000-bb6b5ea6be65b9afb909"}, "peaks": [[55.0182, 103.0], [57.033401, 371.0], [59.012699, 478.0], [59.018902, 139.0], [71.013, 151.0], [71.0494, 147.0], [72.9925, 113.0], [73.028603, 225.0], [81.033401, 98.0], [83.0495, 122.0], [85.028, 85.0], [87.0075, 125.0], [95.049301, 200.0], [96.9589, 234.0], [97.027603, 142.0], [97.0653, 145.0], [99.043198, 107.0], [107.085999, 92.0], [109.063599, 181.0], [111.043297, 112.0], [113.059799, 106.0], [119.084999, 84.0], [121.064903, 84.0], [121.101196, 91.0], [123.079903, 159.0], [125.058601, 132.0], [133.100998, 183.0], [135.079895, 207.0], [137.095398, 169.0], [139.075302, 95.0], [145.7686, 92.0], [149.096893, 169.0], [151.1129, 137.0], [163.111801, 314.0], [165.0914, 143.0], [175.075806, 84.0], [175.110306, 152.0], [177.091705, 159.0], [177.124298, 150.0], [179.141006, 94.0], [189.127304, 428.0], [191.106705, 85.0], [191.143295, 118.0], [205.121796, 103.0], [207.100601, 108.0], [207.137299, 999.0], [233.1129, 233.0], [233.157898, 117.0], [251.126602, 363.0], [295.118011, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,7-Bis(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 138.0741 Da; putative annotation: N/A; putative formula: C3H6N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.208000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000097039_n:scan:1283", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354040", "EXTRACTSCAN": "32501", "SCANS": "32501", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-1910100000-522be2a05a8c40b47f46"}, "peaks": [[53.740398, 57.0], [55.643299, 66.0], [59.012299, 86.0], [77.058701, 81.0], [77.206902, 72.0], [79.301697, 67.0], [82.033501, 68.0], [83.048897, 140.0], [85.073502, 76.0], [111.0802, 140.0], [125.096001, 310.0], [127.075302, 389.0], [141.090897, 243.0], [143.071198, 73.0], [155.106903, 116.0], [157.085403, 82.0], [157.292801, 74.0], [171.065903, 114.0], [173.0811, 294.0], [187.096603, 519.0], [189.076004, 999.0], [189.113403, 143.0], [201.113297, 114.0], [203.0923, 257.0], [212.0383, 77.0], [263.160614, 84.0], [277.131592, 115.0], [288.9888, 129.0], [360.552185, 90.0], [430.615295, 97.0], [433.205994, 643.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 982.5524 Da; putative annotation: N/A; putative formula: C66H66N10O-1)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1143.600000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:N3_neg_2:scan:3130", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354041", "EXTRACTSCAN": "32502", "SCANS": "32502", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-4900000018-e120cd6f6752dcb2bde0"}, "peaks": [[80.690002, 20.0], [81.737198, 17.0], [83.0131, 31.0], [85.028603, 164.0], [89.023399, 82.0], [95.012802, 33.0], [99.007698, 35.0], [99.044296, 92.0], [101.023499, 340.0], [101.030502, 31.0], [101.059998, 118.0], [107.282501, 41.0], [113.023399, 182.0], [119.033997, 40.0], [121.811897, 14.0], [131.034103, 149.0], [143.033798, 17.0], [159.028397, 17.0], [161.045395, 58.0], [219.502594, 66.0], [219.529297, 26.0], [303.158112, 15.0], [327.279602, 18.0], [378.20929, 18.0], [391.575287, 17.0], [733.453125, 18.0], [803.493286, 65.0], [834.553528, 18.0], [865.506287, 30.0], [965.549011, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 691.6475 Da; putative annotation: N/A; putative formula: C44H85NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "870.704000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093317:20181012_AK_JS_503627_Wildermuth_final_QE139_C18-LIPID_USDAY47551_NEG_MS2_NA_Col0-clean_4_IR02_062:scan:3425", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354042", "EXTRACTSCAN": "32503", "SCANS": "32503", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-3300200090-496a5b4d9d8ed2dd5201"}, "peaks": [[71.013397, 99.0], [72.992699, 11.0], [85.029198, 16.0], [89.0242, 170.0], [92.054199, 52.0], [96.743301, 24.0], [96.750397, 38.0], [101.024399, 104.0], [113.0243, 58.0], [119.035103, 109.0], [131.035202, 18.0], [143.035095, 25.0], [161.045502, 21.0], [179.056, 60.0], [365.378113, 83.0], [393.372192, 11.0], [411.382111, 35.0], [466.426697, 209.0], [690.643188, 19.0], [708.650024, 37.0], [870.703674, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 57.9269 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "206.972000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301352_JF_TARA_TREC_SPE_DOM_012_Z00_PPL_2_Neg:scan:172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354043", "EXTRACTSCAN": "32504", "SCANS": "32504", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08fr-6920000000-4f570b6cf6d0dfc48c16"}, "peaks": [[57.033501, 57.0], [59.012798, 363.0], [69.033401, 35.0], [71.012802, 336.0], [72.991997, 296.0], [73.028397, 221.0], [75.002197, 67.0], [75.007599, 210.0], [83.012802, 64.0], [85.023102, 35.0], [85.028503, 430.0], [87.007698, 232.0], [89.0233, 112.0], [95.012497, 28.0], [99.007698, 41.0], [99.044197, 28.0], [101.023598, 132.0], [103.002701, 259.0], [113.023499, 293.0], [115.002998, 37.0], [117.018303, 152.0], [118.991997, 479.0], [119.059898, 39.0], [120.044701, 37.0], [121.075798, 30.0], [127.039398, 51.0], [129.018494, 79.0], [131.0336, 62.0], [134.059402, 28.0], [135.043594, 42.0], [135.055099, 46.0], [136.039398, 36.0], [145.049698, 44.0], [147.028107, 35.0], [159.028, 28.0], [162.982193, 999.0], [163.036804, 36.0], [163.050507, 100.0], [163.0737, 36.0], [163.086899, 118.0], [163.124496, 37.0], [164.034103, 51.0], [164.070999, 73.0], [189.039001, 42.0], [206.972702, 245.0], [207.030701, 52.0], [207.0504, 505.0], [207.070999, 31.0], [207.082596, 39.0], [207.113602, 43.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Fluoro-1H-indole-2-carboxylic acid (delta mass: 83.0416 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "261.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST003130:Mblood_lipid_neg_P24:scan:30889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354044", "EXTRACTSCAN": "32505", "SCANS": "32505", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-096r-0920000000-8d8d73b277e0c12cc3ee"}, "peaks": [[100.042099, 161.0], [112.433502, 67.0], [112.836502, 67.0], [114.058502, 999.0], [114.3302, 141.0], [119.703102, 67.0], [155.082901, 617.0], [171.076401, 577.0], [186.788895, 161.0], [206.413895, 67.0], [217.079407, 791.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)-3-heptanone (delta mass: 554.2707 Da; putative annotation: N/A; putative formula: C17H38N12O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "897.426000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:553", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354045", "EXTRACTSCAN": "32506", "SCANS": "32506", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03fr-0900000000-d62fd50617f669dffe27"}, "peaks": [[123.009804, 16.0], [124.0186, 19.0], [135.046906, 121.0], [136.052704, 16.0], [138.032501, 11.0], [146.957397, 15.0], [149.023804, 162.0], [151.042404, 15.0], [164.047501, 999.0], [165.052505, 56.0], [179.071503, 868.0], [180.072403, 41.0], [183.010193, 11.0], [343.158813, 58.0], [370.997986, 14.0], [394.197906, 11.0], [484.956512, 11.0], [504.948486, 10.0], [542.941284, 14.0], [612.943787, 15.0], [897.431396, 15.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Psicose (delta mass: 304.2555 Da; putative annotation: N/A; putative formula: C24H32O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "483.312000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T17_Pre:scan:13198", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354046", "EXTRACTSCAN": "32507", "SCANS": "32507", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0h0r-5972400000-8b5e5a93f2c28d84b3d1"}, "peaks": [[58.364899, 82.0], [59.013199, 317.0], [67.972198, 80.0], [69.779099, 81.0], [71.013199, 271.0], [79.464897, 88.0], [85.853401, 96.0], [85.867599, 90.0], [89.024002, 177.0], [101.024101, 218.0], [113.0243, 492.0], [113.572701, 100.0], [125.024498, 138.0], [132.257202, 105.0], [143.644196, 100.0], [149.863998, 108.0], [161.0457, 188.0], [169.014206, 441.0], [187.097595, 112.0], [200.216599, 114.0], [212.862305, 125.0], [226.311005, 99.0], [233.155106, 131.0], [233.622101, 100.0], [272.026611, 96.0], [275.201813, 263.0], [277.21701, 797.0], [300.998688, 312.0], [313.577515, 103.0], [319.228485, 185.0], [483.310791, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,2S)-(-)-3,4-Dihydroxynorephedrine (delta mass: 163.0132 Da; putative annotation: N/A; putative formula: C5HN5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.095000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_78RZM_BESC-904-Clat-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run467:scan:3258", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354047", "EXTRACTSCAN": "32508", "SCANS": "32508", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-2904000000-d503d45c95c9c8e17022"}, "peaks": [[50.320301, 29.0], [51.203701, 34.0], [53.020302, 31.0], [59.013199, 204.0], [63.041901, 34.0], [71.415604, 37.0], [89.0242, 46.0], [90.381798, 38.0], [121.029404, 68.0], [123.045097, 999.0], [147.045898, 67.0], [163.022903, 41.0], [164.071106, 52.0], [165.055496, 113.0], [165.0737, 64.0], [196.601898, 37.0], [280.981293, 93.0], [345.095886, 714.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Phenyl-1,3-thiazole-4-carboxylic acid (delta mass: 162.0578 Da; putative annotation: N/A; putative formula: C4H10N4OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "366.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.30.HWS3_neg:scan:2108", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354048", "EXTRACTSCAN": "32509", "SCANS": "32509", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03k9-0905000000-1e42493ca3c576b5b99e"}, "peaks": [[83.013397, 27.0], [108.021797, 26.0], [118.029503, 64.0], [131.038803, 88.0], [132.044296, 104.0], [152.011703, 26.0], [159.032196, 444.0], [160.040207, 999.0], [161.043701, 188.0], [167.033707, 54.0], [168.037704, 41.0], [204.028397, 131.0], [322.093994, 593.0], [323.098297, 124.0], [329.060089, 23.0], [329.087097, 23.0], [366.082214, 426.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of CELLOBIOSE (delta mass: 231.1557 Da; putative annotation: N/A; putative formula: C6H17N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "572.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095254:Prestation-Frendo-MS-8-Neg_01_5820:scan:3793", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354049", "EXTRACTSCAN": "32510", "SCANS": "32510", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-2912510000-3c49e932dc461a261692"}, "peaks": [[97.018303, 67.0], [97.029297, 136.0], [98.032303, 73.0], [99.008797, 54.0], [99.045799, 471.0], [100.047302, 74.0], [101.024399, 999.0], [102.0289, 86.0], [103.003502, 164.0], [105.0196, 85.0], [112.986198, 128.0], [113.024803, 140.0], [115.041298, 55.0], [119.035797, 127.0], [123.044601, 59.0], [125.0243, 183.0], [129.020096, 55.0], [131.033401, 54.0], [143.036102, 235.0], [161.046005, 199.0], [179.055893, 213.0], [193.035294, 56.0], [194.036407, 49.0], [221.070099, 54.0], [245.068405, 56.0], [249.650406, 79.0], [263.076996, 105.0], [264.078613, 70.0], [281.089111, 50.0], [305.089905, 106.0], [306.126312, 57.0], [341.109009, 69.0], [346.172607, 213.0], [369.086304, 46.0], [391.304688, 75.0], [393.282593, 58.0], [393.314697, 124.0], [409.317688, 49.0], [420.207611, 973.0], [420.709106, 242.0], [421.713715, 69.0], [437.305908, 65.0], [444.616699, 59.0], [455.317902, 196.0], [456.318298, 61.0], [470.732697, 73.0], [500.224304, 132.0], [501.229797, 63.0], [572.248413, 231.0], [572.749573, 152.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 49.0309 Da; putative annotation: N/A; putative formula: C4H3NO-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "198.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:200722_HP08_Batch1_HILIC_neg_SM1_KB18:scan:434", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354050", "EXTRACTSCAN": "32511", "SCANS": "32511", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0zmr-2900000000-34df03ff4554c20da6a4"}, "peaks": [[56.014999, 125.0], [57.037498, 32.0], [59.014801, 241.0], [60.0182, 32.0], [66.034203, 51.0], [67.0177, 68.0], [68.0242, 138.0], [68.996002, 87.0], [82.030098, 38.0], [94.028999, 365.0], [94.065903, 101.0], [97.029999, 41.0], [108.041, 109.0], [108.049202, 456.0], [120.047798, 412.0], [122.062202, 462.0], [125.039497, 234.0], [126.038101, 70.0], [136.040207, 195.0], [138.029297, 98.0], [138.054703, 491.0], [150.056198, 999.0], [153.068207, 103.0], [154.068893, 156.0], [168.064499, 325.0], [198.0784, 147.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 252.1277 Da; putative annotation: N/A; putative formula: C14H21O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.237000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Ga.ve._1-C,7_01_16789:scan:706", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354051", "EXTRACTSCAN": "32512", "SCANS": "32512", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-0290000000-c0e0b3ec81e92744dab5"}, "peaks": [[49.531502, 22.0], [101.020203, 49.0], [113.023201, 110.0], [119.040298, 32.0], [121.064201, 23.0], [125.024399, 132.0], [126.027199, 31.0], [129.018402, 28.0], [143.034897, 116.0], [149.046997, 31.0], [153.093506, 66.0], [161.046799, 132.0], [165.098404, 23.0], [179.007706, 22.0], [179.054794, 83.0], [187.118393, 29.0], [188.111298, 23.0], [202.027496, 52.0], [203.042999, 28.0], [204.311401, 23.0], [205.036194, 30.0], [205.123199, 999.0], [206.128006, 134.0], [207.0112, 41.0], [209.037796, 31.0], [209.097595, 42.0], [213.054306, 38.0], [220.992996, 26.0], [221.066406, 551.0], [222.071106, 78.0], [223.066299, 39.0], [223.135605, 37.0], [225.994095, 27.0], [226.037292, 38.0], [226.106903, 22.0], [233.116501, 31.0], [245.067902, 174.0], [253.047699, 29.0], [254.024002, 60.0], [255.033997, 69.0], [263.0802, 80.0], [265.068207, 23.0], [271.080994, 34.0], [283.023499, 32.0], [295.128113, 25.0], [299.024414, 57.0], [300.017609, 53.0], [301.040894, 36.0], [323.094391, 144.0], [324.096497, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 92.0624 Da; putative annotation: N/A; putative formula: C7H8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:201905_SW_2602_neg:scan:3695", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354052", "EXTRACTSCAN": "32513", "SCANS": "32513", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dr-1970000000-2e0b40c12d2801d7ae28"}, "peaks": [[57.034, 92.0], [59.013302, 289.0], [71.013496, 79.0], [72.992897, 108.0], [80.965103, 105.0], [83.050003, 96.0], [85.029404, 96.0], [99.045097, 75.0], [107.050201, 117.0], [109.029404, 92.0], [109.065804, 134.0], [111.045303, 109.0], [121.066002, 142.0], [123.044998, 84.0], [135.045105, 981.0], [135.081604, 261.0], [137.060898, 132.0], [137.097305, 80.0], [149.097107, 71.0], [151.039993, 98.0], [151.076401, 177.0], [153.055695, 68.0], [161.024902, 84.0], [161.060593, 102.0], [161.097107, 302.0], [163.076401, 125.0], [165.055801, 105.0], [165.092102, 92.0], [179.035004, 787.0], [179.070999, 318.0], [179.107803, 746.0], [181.087204, 99.0], [195.029495, 74.0], [195.102402, 89.0], [205.0504, 80.0], [205.087402, 268.0], [205.123596, 162.0], [223.025101, 359.0], [223.061707, 213.0], [223.097595, 764.0], [223.133698, 162.0], [249.076706, 114.0], [249.113297, 103.0], [266.998688, 86.0], [267.014587, 317.0], [267.052887, 104.0], [267.06839, 84.0], [267.087585, 999.0], [267.123291, 579.0], [267.137207, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 440.3306 Da; putative annotation: N/A; putative formula: C30H40N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "809.398000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_B_Nov_m23:scan:1278", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354053", "EXTRACTSCAN": "32514", "SCANS": "32514", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002s-9210003000-a124c596b7d719ad8276"}, "peaks": [[57.029499, 109.0], [59.008801, 262.0], [67.013298, 37.0], [69.028801, 83.0], [70.242996, 88.0], [71.0084, 322.0], [72.988098, 349.0], [73.024498, 178.0], [75.004204, 999.0], [78.954903, 340.0], [79.953102, 90.0], [80.9618, 33.0], [83.010002, 35.0], [85.026199, 737.0], [87.006104, 106.0], [95.012398, 150.0], [96.959198, 209.0], [96.968597, 36.0], [97.028603, 126.0], [99.007896, 118.0], [111.007797, 79.0], [113.023598, 484.0], [116.982399, 69.0], [117.018303, 277.0], [129.018494, 40.0], [137.023499, 32.0], [152.994904, 106.0], [154.026703, 40.0], [161.008499, 239.0], [283.264191, 99.0], [296.616791, 321.0], [297.11969, 155.0], [297.617188, 112.0], [423.328796, 38.0], [439.321503, 86.0], [469.329407, 42.0], [471.350891, 145.0], [472.350006, 30.0], [501.322906, 91.0], [515.299988, 77.0], [647.379517, 568.0], [648.383118, 239.0], [649.390015, 35.0], [688.375977, 32.0], [689.391479, 607.0], [690.390015, 215.0], [763.390625, 39.0], [764.40387, 30.0], [765.484985, 33.0], [809.395691, 418.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Gentianose (delta mass: 153.0536 Da; putative annotation: N/A; putative formula: C6H7N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095269:240418_M255_01_HILIC_neg_E_coli_M_2_2:scan:2086", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354054", "EXTRACTSCAN": "32515", "SCANS": "32515", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0212091000-2e39d0c508a8c3f82b4d"}, "peaks": [[59.0159, 46.0], [89.0243, 36.0], [101.022697, 27.0], [113.025497, 46.0], [119.035797, 51.0], [143.0327, 26.0], [145.095093, 13.0], [161.046005, 83.0], [179.056702, 223.0], [221.065506, 304.0], [323.098511, 221.0], [341.111206, 101.0], [383.119507, 283.0], [425.129486, 73.0], [434.631409, 23.0], [485.151611, 24.0], [485.170105, 24.0], [503.157288, 86.0], [515.168274, 217.0], [515.664429, 105.0], [545.114502, 25.0], [545.14563, 38.0], [545.1651, 280.0], [546.187927, 38.0], [566.19281, 39.0], [596.192017, 999.0], [596.681396, 193.0], [612.72229, 14.0], [620.726196, 14.0], [626.646423, 27.0], [647.211792, 104.0], [656.108398, 84.0], [656.187073, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SORBOSE (delta mass: 163.0457 Da; putative annotation: N/A; putative formula: C9H9NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "342.102000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_06-02:scan:508", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354055", "EXTRACTSCAN": "32516", "SCANS": "32516", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9261000000-d05eaab3fa6e1673fb91"}, "peaks": [[58.995499, 600.0], [60.868801, 117.0], [62.492298, 139.0], [71.013397, 178.0], [74.024399, 102.0], [74.513298, 104.0], [74.9907, 999.0], [75.008598, 123.0], [75.656799, 119.0], [78.958801, 171.0], [79.784302, 126.0], [80.964996, 115.0], [85.596497, 104.0], [85.757401, 112.0], [87.7789, 103.0], [90.985802, 474.0], [92.9683, 111.0], [96.969498, 591.0], [114.056, 145.0], [129.056, 144.0], [130.087296, 143.0], [150.936005, 133.0], [156.595398, 131.0], [168.042999, 174.0], [179.056107, 139.0], [187.006393, 297.0], [206.082306, 734.0], [207.090805, 590.0], [209.069, 144.0], [220.098999, 151.0], [226.157196, 135.0], [227.140701, 533.0], [239.080902, 174.0], [273.220001, 127.0], [275.075012, 128.0], [298.113586, 320.0], [300.833099, 137.0], [315.969086, 152.0], [328.639893, 140.0], [333.409302, 147.0], [336.405792, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 362.137 Da; putative annotation: N/A; putative formula: C22H23N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F7_neg_1:scan:2008", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354056", "EXTRACTSCAN": "32517", "SCANS": "32517", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7910010000-b92a5e8a767dce412d0b"}, "peaks": [[57.033501, 213.0], [57.977501, 165.0], [59.012699, 758.0], [71.012901, 366.0], [72.992401, 804.0], [73.028397, 863.0], [75.007599, 524.0], [81.0336, 357.0], [85.028297, 504.0], [87.007599, 741.0], [95.049301, 342.0], [97.028397, 352.0], [99.0075, 273.0], [99.044098, 356.0], [101.0233, 310.0], [107.048897, 315.0], [109.028297, 320.0], [111.007896, 298.0], [111.044296, 278.0], [113.023598, 200.0], [113.059799, 186.0], [115.038696, 175.0], [115.919998, 302.0], [116.927696, 754.0], [123.0438, 328.0], [125.023598, 203.0], [125.059799, 255.0], [125.872704, 247.0], [127.039001, 255.0], [127.869301, 273.0], [137.059601, 250.0], [139.074905, 171.0], [149.060699, 184.0], [151.074905, 259.0], [153.055206, 224.0], [160.841293, 352.0], [163.0755, 195.0], [165.054794, 190.0], [175.076096, 192.0], [179.070801, 240.0], [189.090897, 258.0], [193.085602, 220.0], [194.373993, 169.0], [225.935501, 278.0], [225.957993, 231.0], [227.108597, 183.0], [273.115295, 213.0], [313.143311, 167.0], [361.133301, 187.0], [539.186829, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 196.0369 Da; putative annotation: N/A; putative formula: C10H6F2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P10_A7:scan:797", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354057", "EXTRACTSCAN": "32518", "SCANS": "32518", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052s-6931000000-79d16bfff20d24e7f45c"}, "peaks": [[59.0131, 682.0], [71.013199, 274.0], [71.049698, 148.0], [73.028999, 158.0], [75.008003, 92.0], [81.033997, 143.0], [83.049599, 197.0], [85.028999, 312.0], [87.0448, 216.0], [89.023903, 130.0], [95.050003, 131.0], [97.029404, 140.0], [97.065399, 142.0], [99.008301, 206.0], [99.045097, 242.0], [101.024101, 223.0], [101.0606, 114.0], [109.029701, 99.0], [109.066002, 132.0], [111.044998, 98.0], [113.060898, 194.0], [115.040298, 198.0], [123.044998, 215.0], [125.060898, 246.0], [125.097, 263.0], [129.055801, 100.0], [139.076599, 116.0], [145.050507, 132.0], [145.087296, 120.0], [151.0401, 100.0], [153.056, 177.0], [153.093094, 102.0], [154.997894, 95.0], [155.107498, 111.0], [157.086594, 98.0], [159.102798, 115.0], [163.691696, 98.0], [173.082397, 122.0], [187.098007, 424.0], [197.045105, 635.0], [197.118103, 119.0], [209.118698, 91.0], [211.061203, 138.0], [217.1091, 120.0], [235.281403, 109.0], [239.056198, 999.0], [269.066406, 99.0], [321.358398, 86.0], [359.16861, 151.0], [359.209686, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 292.1318 Da; putative annotation: N/A; putative formula: C9H20N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "485.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2552", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354058", "EXTRACTSCAN": "32519", "SCANS": "32519", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dr-9620000000-69b68c677a506dd2ba11"}, "peaks": [[57.0336, 192.0], [57.765099, 155.0], [59.012798, 528.0], [70.435699, 206.0], [71.012703, 223.0], [72.991997, 740.0], [73.028603, 999.0], [75.007698, 443.0], [81.033302, 180.0], [83.012901, 267.0], [83.049103, 242.0], [85.028603, 431.0], [87.007599, 598.0], [87.043999, 300.0], [89.0233, 239.0], [95.049301, 353.0], [97.028503, 446.0], [99.043701, 315.0], [101.023399, 326.0], [107.048798, 245.0], [109.028099, 259.0], [110.311203, 173.0], [111.044098, 243.0], [113.023697, 290.0], [115.038696, 249.0], [117.019501, 191.0], [123.043503, 252.0], [125.023697, 258.0], [125.060204, 321.0], [129.055298, 198.0], [139.039307, 410.0], [140.920395, 210.0], [149.059998, 255.0], [151.0383, 289.0], [153.054794, 241.0], [161.061096, 214.0], [167.071106, 329.0], [173.061493, 248.0], [200.768295, 204.0], [201.091003, 208.0], [205.0849, 186.0], [219.067093, 222.0], [223.058502, 623.0], [231.065002, 296.0], [291.12149, 192.0], [303.156586, 232.0], [347.151306, 220.0], [485.189514, 350.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Demethoxycurcumin (delta mass: 142.0272 Da; putative annotation: N/A; putative formula: C7H10O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.135000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2328", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354059", "EXTRACTSCAN": "32520", "SCANS": "32520", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1109000000-514d747948a6abb15608"}, "peaks": [[56.996799, 15.0], [57.5998, 13.0], [61.987701, 50.0], [71.013298, 20.0], [78.9589, 26.0], [79.9571, 36.0], [80.964798, 94.0], [92.042099, 33.0], [93.330002, 14.0], [97.819, 13.0], [99.455002, 16.0], [101.9963, 14.0], [103.917603, 32.0], [126.890198, 16.0], [143.395401, 16.0], [158.025497, 35.0], [159.032806, 110.0], [171.033401, 41.0], [238.125702, 15.0], [285.093414, 93.0], [298.063812, 30.0], [299.071289, 68.0], [312.078888, 36.0], [313.087585, 108.0], [315.067108, 96.0], [316.073792, 365.0], [317.079803, 72.0], [323.070496, 47.0], [327.068787, 26.0], [329.078491, 26.0], [341.081909, 384.0], [342.083893, 29.0], [345.077515, 28.0], [346.080902, 22.0], [349.205414, 17.0], [359.09259, 999.0], [360.096802, 108.0], [479.135712, 72.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactose 1-phosphate - 40.0 eV (delta mass: 301.2425 Da; putative annotation: N/A; putative formula: C17H35NOS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "560.265000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087885:PooledSample_exo_neg_II_MSMS:scan:6452", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354060", "EXTRACTSCAN": "32521", "SCANS": "32521", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4303090000-36987a0ed46837813930"}, "peaks": [[50.732399, 21.0], [62.251701, 32.0], [62.2537, 17.0], [78.958702, 334.0], [96.969498, 64.0], [124.069801, 10.0], [140.012405, 349.0], [140.065598, 13.0], [140.071198, 12.0], [259.023499, 59.0], [302.065796, 92.0], [304.01001, 20.0], [398.212006, 237.0], [440.223999, 10.0], [560.265625, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 109.9779 Da; putative annotation: N/A; putative formula: H2N2O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "451.087000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_C18neg:scan:4419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354061", "EXTRACTSCAN": "32522", "SCANS": "32522", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bti-9330000000-e21dd3df6f43acf12b37"}, "peaks": [[59.0126, 806.0], [59.288399, 91.0], [67.306198, 111.0], [71.012497, 563.0], [72.9916, 110.0], [74.902702, 110.0], [75.007301, 169.0], [76.998901, 91.0], [77.1894, 113.0], [83.692596, 116.0], [85.028099, 996.0], [87.0075, 277.0], [95.012604, 332.0], [95.125298, 116.0], [99.007401, 226.0], [113.023201, 999.0], [117.018097, 232.0], [123.026497, 129.0], [126.9879, 108.0], [141.700302, 121.0], [149.059799, 134.0], [180.376602, 123.0], [207.066101, 918.0], [275.092499, 266.0], [292.619293, 139.0], [296.011108, 129.0], [327.4953, 143.0], [356.221985, 144.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 618.2026 Da; putative annotation: N/A; putative formula: C27H35N6O7PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1121.360000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2545:scan:4120", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354062", "EXTRACTSCAN": "32523", "SCANS": "32523", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-4900000111-72570b32bc6d0425ab82"}, "peaks": [[161.045898, 64.0], [311.098389, 19.0], [413.138, 11.0], [557.169495, 58.0], [575.190674, 45.0], [635.20752, 72.0], [677.213318, 38.0], [719.23053, 52.0], [737.244385, 81.0], [779.247925, 20.0], [797.248474, 167.0], [839.276306, 158.0], [881.272827, 61.0], [881.299377, 42.0], [899.288086, 75.0], [941.290894, 22.0], [941.319885, 11.0], [959.311707, 301.0], [1001.322571, 140.0], [1024.004272, 17.0], [1024.032349, 59.0], [1024.344971, 83.0], [1024.696655, 86.0], [1034.361084, 17.0], [1043.313721, 79.0], [1043.343384, 128.0], [1061.344971, 192.0], [1094.390015, 23.0], [1099.922607, 17.0], [1121.018188, 18.0], [1121.041016, 10.0], [1121.074585, 31.0], [1121.11438, 29.0], [1121.280884, 88.0], [1121.37146, 999.0], [1121.439453, 159.0], [1121.479858, 54.0], [1121.505371, 38.0], [1121.547607, 13.0], [1121.585938, 28.0], [1121.682983, 35.0], [1121.731812, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Keto-D-gluconic acid (delta mass: 228.152 Da; putative annotation: N/A; putative formula: C9H20N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "421.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_59:scan:3030", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354063", "EXTRACTSCAN": "32524", "SCANS": "32524", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9510000000-345733b9a28ba88c94b5"}, "peaks": [[54.752201, 128.0], [57.034199, 592.0], [57.037102, 163.0], [59.0135, 999.0], [71.013702, 180.0], [72.992699, 388.0], [72.996902, 169.0], [73.029198, 360.0], [74.3153, 126.0], [78.9188, 210.0], [80.916603, 166.0], [83.050201, 251.0], [85.029503, 217.0], [87.008598, 487.0], [87.549004, 128.0], [96.959801, 194.0], [97.0289, 243.0], [97.065903, 193.0], [98.333, 117.0], [99.044899, 283.0], [109.065399, 222.0], [111.995201, 150.0], [116.928497, 280.0], [121.065804, 116.0], [123.045097, 208.0], [123.081802, 244.0], [125.024002, 200.0], [125.060204, 223.0], [126.9048, 200.0], [127.0401, 141.0], [137.060806, 170.0], [139.075699, 283.0], [151.113205, 206.0], [163.076904, 154.0], [167.070297, 194.0], [178.259399, 327.0], [207.205307, 139.0], [227.181305, 194.0], [231.139893, 215.0], [245.154999, 159.0], [257.154907, 154.0], [265.178314, 129.0], [289.182404, 243.0], [306.175995, 161.0], [315.195587, 167.0], [333.20871, 217.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Indole-3-butyric acid (delta mass: 329.2451 Da; putative annotation: N/A; putative formula: C16H27N9O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "531.333000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220211_JGI_MD_507130_BioS_final1_IDX_C18_USDAY59443_NEG_MSMS_4RM_BESC-13-Corv-RM_1_Rg80to1200-CE102040-root-S1_Run717:scan:2975", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354064", "EXTRACTSCAN": "32525", "SCANS": "32525", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0000900000-8ecb0583165981fa5339"}, "peaks": [[173.499603, 11.0], [202.078796, 88.0], [202.095901, 23.0], [202.100601, 12.0], [453.301514, 12.0], [469.326202, 46.0], [471.311188, 18.0], [485.327698, 43.0], [486.330994, 50.0], [487.337494, 999.0], [515.30188, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Arabinose - 30.0 eV (delta mass: 215.0859 Da; putative annotation: N/A; putative formula: C7H15N5O-1P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "364.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_47RZM_BESC-388-Corv-RZM_2_Rg70to1050-CE102040-rhizo-S1_Run497:scan:3860", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354065", "EXTRACTSCAN": "32526", "SCANS": "32526", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-1000-2920000000-ac3645fb067b491531e7"}, "peaks": [[51.7425, 14.0], [52.6642, 13.0], [55.180901, 14.0], [58.005199, 15.0], [59.013199, 158.0], [67.241096, 15.0], [67.6194, 14.0], [71.013298, 131.0], [72.9925, 19.0], [88.859901, 15.0], [89.0242, 296.0], [93.569, 14.0], [101.0243, 656.0], [113.024498, 79.0], [119.034897, 999.0], [129.630005, 16.0], [131.034698, 36.0], [143.034103, 21.0], [149.0457, 113.0], [154.057495, 344.0], [166.054306, 16.0], [191.055801, 50.0], [209.0466, 29.0], [209.066605, 611.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 244.1311 Da; putative annotation: 9-(2,3-Dihydroxypropoxy)-9-oxononanoic acid; putative formula: C12H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "437.167000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Post:scan:8247", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354066", "EXTRACTSCAN": "32527", "SCANS": "32527", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002r-6910100000-f3e92606d185d62a534c"}, "peaks": [[57.033901, 69.0], [58.507999, 54.0], [58.8456, 59.0], [59.0131, 235.0], [61.3255, 60.0], [64.6763, 68.0], [66.468399, 63.0], [70.265503, 55.0], [71.013199, 241.0], [71.1408, 57.0], [75.008301, 205.0], [75.928902, 54.0], [85.028999, 267.0], [87.008301, 151.0], [87.190399, 65.0], [87.5354, 68.0], [89.0242, 75.0], [91.179199, 75.0], [91.913803, 188.0], [99.008598, 122.0], [100.052101, 59.0], [101.024101, 96.0], [109.029297, 67.0], [109.582901, 69.0], [113.024399, 410.0], [115.0037, 74.0], [117.019203, 72.0], [125.023903, 86.0], [125.097099, 867.0], [126.100197, 77.0], [131.035095, 101.0], [133.944305, 66.0], [149.740601, 77.0], [183.158707, 67.0], [187.097397, 999.0], [247.5849, 71.0], [249.061798, 109.0], [256.198792, 67.0], [261.134399, 150.0], [277.038391, 66.0], [279.749908, 69.0], [280.321106, 70.0], [313.019501, 76.0], [405.550415, 75.0], [431.476898, 79.0], [437.165985, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 774.4051 Da; putative annotation: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[[7-[2-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol; putative formula: C38H62O16)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "953.461000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A5_GA5_01_3020:scan:215", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354067", "EXTRACTSCAN": "32528", "SCANS": "32528", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0900102014-74010a532ebaa99c9e42"}, "peaks": [[85.029297, 110.0], [89.023201, 78.0], [101.0214, 387.0], [107.412399, 210.0], [109.158401, 31.0], [113.024696, 222.0], [131.036194, 130.0], [143.033493, 315.0], [149.048096, 185.0], [159.021393, 101.0], [161.051804, 190.0], [180.036804, 82.0], [299.8685, 30.0], [300.171295, 35.0], [444.042297, 94.0], [483.298187, 157.0], [526.291199, 138.0], [645.35968, 389.0], [645.404724, 155.0], [791.393677, 201.0], [807.399597, 251.0], [808.403076, 140.0], [953.197571, 23.0], [953.45813, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 222.0896 Da; putative annotation: N/A; putative formula: C7H11N8O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "403.161000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F5_neg_2:scan:977", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354068", "EXTRACTSCAN": "32529", "SCANS": "32529", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uki-9701200000-86970da2cdcd1873eeb9"}, "peaks": [[57.033501, 235.0], [59.012798, 491.0], [69.033501, 144.0], [71.012703, 349.0], [72.991898, 578.0], [73.028297, 317.0], [75.0075, 350.0], [81.0336, 153.0], [81.055901, 119.0], [83.049004, 264.0], [85.028503, 595.0], [87.007599, 404.0], [87.044098, 168.0], [89.023102, 221.0], [97.028198, 307.0], [99.007401, 262.0], [99.043602, 298.0], [101.0233, 355.0], [109.028397, 170.0], [111.043999, 156.0], [113.023903, 193.0], [113.0597, 145.0], [115.038803, 196.0], [119.048698, 130.0], [121.064598, 147.0], [123.044296, 306.0], [125.059402, 194.0], [127.0392, 133.0], [129.0177, 156.0], [131.033905, 329.0], [135.0802, 158.0], [137.060104, 290.0], [139.0746, 127.0], [141.054703, 164.0], [143.798203, 118.0], [151.074799, 133.0], [155.072098, 137.0], [162.838699, 124.0], [163.076096, 185.0], [165.091003, 148.0], [177.054398, 167.0], [177.092407, 126.0], [221.079697, 142.0], [225.728394, 257.0], [359.121887, 174.0], [359.171112, 146.0], [367.140411, 274.0], [385.149902, 170.0], [403.111511, 375.0], [403.1633, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 101.0478 Da; putative annotation: N/A; putative formula: C4H7NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "276.073000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:HC_7_B_FrNEG:scan:3335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354069", "EXTRACTSCAN": "32530", "SCANS": "32530", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9000000000-c5a259b1d9a4c7fb82d2"}, "peaks": [[57.033798, 163.0], [57.034, 269.0], [57.034199, 301.0], [57.034401, 203.0], [59.013401, 138.0], [66.034599, 155.0], [71.013199, 251.0], [71.013496, 395.0], [71.013802, 401.0], [71.014099, 259.0], [72.992897, 144.0], [75.007896, 206.0], [75.008202, 414.0], [75.008499, 629.0], [75.008797, 608.0], [75.009102, 382.0], [75.009399, 172.0], [79.956802, 229.0], [79.9571, 364.0], [79.957397, 386.0], [79.957802, 257.0], [80.964302, 214.0], [80.9646, 461.0], [80.964996, 729.0], [80.965302, 764.0], [80.965698, 502.0], [80.966003, 246.0], [84.044502, 233.0], [84.044899, 550.0], [84.045303, 896.0], [84.045601, 999.0], [84.045998, 683.0], [84.046402, 354.0], [85.028801, 172.0], [85.029198, 284.0], [85.029602, 306.0], [85.029999, 202.0], [86.024696, 138.0], [96.0448, 222.0], [96.045197, 358.0], [96.0457, 390.0], [96.046097, 263.0], [100.040298, 146.0], [113.011299, 194.0], [113.011902, 213.0], [113.012497, 142.0], [276.069397, 180.0], [276.071594, 282.0], [276.0737, 277.0], [276.075897, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 52.9897 Da; putative annotation: N/A; putative formula: C2H-1NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "230.030000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:45_MB-1_M_SAMPLE_WT_D9_Neg:scan:2203", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354070", "EXTRACTSCAN": "32531", "SCANS": "32531", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0g4i-4900000000-c582c9a83632cf2626b9"}, "peaks": [[71.012398, 392.0], [72.991898, 291.0], [73.028099, 173.0], [75.007797, 109.0], [82.028702, 330.0], [83.012604, 89.0], [85.028297, 295.0], [86.023697, 89.0], [87.007401, 502.0], [87.154297, 89.0], [88.9869, 153.0], [94.028603, 221.0], [96.007797, 214.0], [96.044502, 139.0], [97.028297, 325.0], [98.023804, 255.0], [99.007301, 169.0], [99.043999, 117.0], [100.0392, 103.0], [100.987396, 99.0], [101.023003, 199.0], [103.002197, 702.0], [106.028503, 87.0], [109.015404, 400.0], [110.023598, 218.0], [111.007202, 127.0], [112.002701, 506.0], [112.039299, 210.0], [113.023102, 192.0], [113.034897, 203.0], [115.002403, 512.0], [123.007797, 178.0], [124.0392, 999.0], [124.046402, 88.0], [126.018204, 499.0], [128.0345, 182.0], [138.019196, 81.0], [140.034393, 235.0], [141.018799, 277.0], [142.013504, 125.0], [142.049896, 92.0], [150.018799, 168.0], [154.050293, 96.0], [159.028107, 105.0], [168.029495, 496.0], [168.066101, 99.0], [182.045898, 110.0], [186.076996, 140.0], [212.020798, 139.0], [230.067596, 127.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-(3,4-Dihydroxyphenyl)-1-(4-hydroxyphenyl)heptan-3-yl acetate (delta mass: 32.1193 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "389.290000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084715:UDN_BG_A_C_Mayo053_pool_L_145_NEG_19Mar17_Lola-WCSH7906:scan:1056", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354071", "EXTRACTSCAN": "32532", "SCANS": "32532", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adi-0129000000-8bbee73b6f0e2f74dced"}, "peaks": [[87.073196, 35.0], [97.066597, 89.0], [99.189301, 35.0], [113.152397, 39.0], [137.389404, 46.0], [143.270203, 48.0], [145.060593, 102.0], [155.045898, 113.0], [159.049301, 99.0], [161.039597, 51.0], [169.171707, 55.0], [185.034805, 94.0], [199.321198, 36.0], [204.334595, 64.0], [225.117996, 59.0], [231.181595, 77.0], [233.093796, 52.0], [245.116501, 65.0], [259.135986, 211.0], [261.258087, 49.0], [271.193604, 47.0], [275.240509, 82.0], [285.150299, 62.0], [287.390808, 40.0], [291.075195, 62.0], [295.26651, 44.0], [299.348907, 67.0], [301.231903, 363.0], [303.19989, 58.0], [305.291107, 37.0], [307.153809, 583.0], [308.024597, 51.0], [311.189514, 144.0], [313.21701, 63.0], [315.222198, 42.0], [317.108398, 35.0], [321.238495, 97.0], [329.244904, 999.0], [331.211792, 355.0], [343.0159, 44.0], [345.317596, 223.0], [346.19809, 44.0], [347.693298, 48.0], [351.184387, 99.0], [353.279907, 42.0], [355.211304, 101.0], [357.172485, 157.0], [359.160187, 99.0], [371.331787, 606.0], [372.278015, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of BETA-LACTOSE (delta mass: 64.0833 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_053:scan:3574", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354072", "EXTRACTSCAN": "32533", "SCANS": "32533", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9410000000-171b5b962dbb1d8a4e59"}, "peaks": [[50.082901, 162.0], [57.033401, 627.0], [59.012699, 999.0], [71.0131, 179.0], [72.991997, 231.0], [73.028297, 587.0], [81.084503, 150.0], [83.049698, 164.0], [85.028702, 220.0], [87.007698, 301.0], [96.960297, 210.0], [97.027702, 338.0], [97.064301, 165.0], [109.065002, 243.0], [111.043999, 311.0], [113.0233, 205.0], [121.064102, 259.0], [123.079803, 206.0], [126.903, 590.0], [131.794006, 160.0], [241.161697, 241.0], [248.309998, 160.0], [273.182892, 254.0], [317.207001, 216.0], [361.179199, 219.0], [405.190704, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Adonitol (delta mass: 264.2607 Da; putative annotation: N/A; putative formula: C17H32N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "415.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:CON2_neg-rf:scan:291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354073", "EXTRACTSCAN": "32534", "SCANS": "32534", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-0940200000-f26bf2f8afd4163c223e"}, "peaks": [[61.986698, 28.0], [80.962402, 18.0], [106.039703, 18.0], [107.046402, 201.0], [119.048698, 37.0], [120.056801, 18.0], [121.064499, 134.0], [131.044296, 37.0], [133.058197, 61.0], [145.062607, 37.0], [146.064697, 28.0], [148.598007, 18.0], [149.057404, 506.0], [150.604004, 28.0], [151.075195, 999.0], [159.081497, 18.0], [165.048096, 61.0], [183.009293, 18.0], [189.052994, 134.0], [251.103302, 46.0], [253.122803, 788.0], [277.184692, 46.0], [281.238007, 18.0], [295.223694, 46.0], [297.115112, 177.0], [319.24231, 18.0], [400.333893, 110.0], [414.033905, 18.0], [415.178497, 18.0], [415.318909, 500.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 40.0 eV (delta mass: 106.0782 Da; putative annotation: N/A; putative formula: C8H10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "299.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F6_neg:scan:1096", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354074", "EXTRACTSCAN": "32535", "SCANS": "32535", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-052b-9880000000-84efcb6224b48a7ab06f"}, "peaks": [[57.0336, 274.0], [59.012901, 576.0], [68.683098, 110.0], [69.033401, 105.0], [71.049103, 198.0], [72.992203, 308.0], [73.028503, 257.0], [83.012901, 101.0], [83.0494, 326.0], [85.028603, 327.0], [87.007797, 194.0], [87.044197, 134.0], [97.028099, 135.0], [97.064796, 172.0], [99.007896, 112.0], [99.044098, 230.0], [107.049599, 114.0], [109.064796, 204.0], [111.044197, 202.0], [111.080803, 133.0], [113.023598, 160.0], [123.080399, 140.0], [125.023804, 130.0], [125.059601, 310.0], [135.080902, 156.0], [137.095901, 220.0], [139.0755, 164.0], [149.095795, 153.0], [151.076004, 115.0], [153.0914, 125.0], [167.107101, 130.0], [179.108093, 113.0], [181.086395, 178.0], [181.122803, 126.0], [193.087006, 144.0], [193.123093, 320.0], [195.101593, 140.0], [207.012695, 113.0], [209.118896, 180.0], [211.132706, 147.0], [219.101196, 112.0], [223.710007, 143.0], [237.113998, 230.0], [237.1483, 114.0], [255.124405, 258.0], [281.104401, 122.0], [281.137085, 104.0], [299.113586, 729.0], [299.150391, 999.0], [299.186005, 143.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol - 40.0 eV (delta mass: 115.0271 Da; putative annotation: N/A; putative formula: C4H5NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "266.088000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082617:GIMap_P2_LI_Aq-Org_Mixed_G1:scan:121", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354075", "EXTRACTSCAN": "32536", "SCANS": "32536", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udj-3900000000-dd9835a1436799cb69cf"}, "peaks": [[55.0186, 25.0], [58.005699, 19.0], [58.029499, 30.0], [59.013699, 579.0], [71.013802, 125.0], [72.009003, 24.0], [72.993103, 11.0], [74.024803, 27.0], [74.991096, 48.0], [78.959099, 139.0], [80.965202, 12.0], [82.029701, 11.0], [83.013702, 27.0], [88.040398, 153.0], [89.024498, 144.0], [96.969597, 94.0], [100.040398, 293.0], [101.024498, 380.0], [102.056099, 517.0], [104.0354, 25.0], [105.001404, 20.0], [116.071503, 19.0], [118.050797, 23.0], [119.035004, 335.0], [120.954597, 21.0], [124.0075, 129.0], [128.0354, 389.0], [130.062195, 26.0], [132.030304, 85.0], [134.028305, 52.0], [134.047104, 44.0], [142.050995, 28.0], [146.046005, 999.0], [154.062103, 36.0], [160.062103, 19.0], [176.039398, 22.0], [220.083694, 12.0], [229.971695, 29.0], [230.115601, 28.0], [247.981094, 82.0], [265.990814, 79.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of EPINEPHRINE (delta mass: 111.1191 Da; putative annotation: N/A; putative formula: C6H13N3O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "293.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Al.pr._1-E,4_01_16860:scan:1685", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354076", "EXTRACTSCAN": "32537", "SCANS": "32537", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1490000000-d9f0177370ea72d988e4"}, "peaks": [[46.862598, 66.0], [52.427399, 63.0], [54.341999, 96.0], [64.875504, 70.0], [67.875397, 87.0], [69.0355, 59.0], [97.907097, 87.0], [110.108002, 81.0], [113.495903, 94.0], [135.111099, 133.0], [136.125198, 186.0], [138.116196, 59.0], [146.586594, 83.0], [148.456894, 96.0], [150.765793, 109.0], [151.111496, 57.0], [152.134903, 74.0], [154.634995, 61.0], [155.960907, 101.0], [157.089493, 192.0], [171.277695, 79.0], [177.172394, 90.0], [181.097198, 68.0], [192.303406, 57.0], [193.156403, 92.0], [195.175507, 79.0], [202.561996, 63.0], [207.486298, 74.0], [209.150406, 55.0], [219.851303, 79.0], [220.141602, 168.0], [221.180298, 240.0], [222.186798, 96.0], [229.865402, 55.0], [231.209, 286.0], [233.141403, 57.0], [235.162704, 55.0], [236.107895, 153.0], [249.196793, 173.0], [250.188599, 114.0], [251.207306, 81.0], [261.682312, 79.0], [275.001404, 59.0], [275.198303, 999.0], [275.949585, 105.0], [276.201202, 251.0], [276.853088, 55.0], [292.070312, 63.0], [292.191193, 70.0], [293.203094, 177.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 236.053 Da; putative annotation: N/A; putative formula: C8H12O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "603.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086101:NEG-AntiinsectQC-45V:scan:11689", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354077", "EXTRACTSCAN": "32538", "SCANS": "32538", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004u-0912010000-b659bdd82603af4342ab"}, "peaks": [[101.023003, 15.0], [110.971603, 10.0], [111.004303, 10.0], [111.013199, 10.0], [112.0112, 41.0], [113.023003, 10.0], [129.015503, 33.0], [134.034103, 152.0], [149.053894, 53.0], [157.015701, 73.0], [160.014206, 326.0], [161.014999, 12.0], [161.025696, 12.0], [175.038498, 999.0], [176.030106, 64.0], [176.044907, 116.0], [177.050797, 13.0], [178.025101, 207.0], [191.0681, 221.0], [192.043106, 20.0], [193.0495, 938.0], [202.019806, 55.0], [205.049896, 14.0], [206.043396, 21.0], [207.0457, 56.0], [217.046707, 43.0], [217.056107, 29.0], [235.054596, 178.0], [236.062805, 15.0], [248.056198, 61.0], [257.560211, 31.0], [272.195312, 48.0], [337.093903, 648.0], [338.099396, 196.0], [531.159485, 335.0], [559.166687, 46.0], [603.222473, 71.0], [603.362915, 48.0], [603.390625, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(5-Nitro-1H-indol-3-yl)ethan-1-one (delta mass: 185.1248 Da; putative annotation: N/A; putative formula: C10H19NS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "388.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-CKB:scan:2572", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354078", "EXTRACTSCAN": "32539", "SCANS": "32539", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-0900000000-79f258b0b7a899398889"}, "peaks": [[50.425999, 10.0], [50.8381, 10.0], [71.012299, 23.0], [81.991898, 15.0], [83.023499, 38.0], [84.0075, 41.0], [89.023003, 18.0], [91.799301, 31.0], [98.238503, 12.0], [99.0186, 30.0], [101.023102, 17.0], [102.0261, 16.0], [102.302399, 16.0], [104.033798, 17.0], [111.0187, 17.0], [113.034302, 284.0], [114.0382, 68.0], [114.054703, 999.0], [115.050697, 22.0], [115.058098, 281.0], [116.049103, 161.0], [117.052696, 80.0], [125.034599, 23.0], [136.787506, 12.0], [140.715103, 12.0], [143.045105, 209.0], [144.048294, 42.0], [154.069794, 15.0], [158.269104, 12.0], [168.665497, 12.0], [181.622498, 12.0], [184.107895, 104.0], [185.111404, 55.0], [214.118896, 17.0], [258.109406, 38.0], [259.112915, 30.0], [273.108704, 20.0], [388.171997, 17.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 196.1117 Da; putative annotation: N/A; putative formula: C12H12N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000084595:48_MB-4_M_SAMPLE_WT_D12_Neg:scan:3137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354079", "EXTRACTSCAN": "32540", "SCANS": "32540", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0901000000-4b1b4a49c3178689500e"}, "peaks": [[80.3246, 11.0], [83.012604, 17.0], [93.033096, 21.0], [95.048599, 28.0], [96.958603, 32.0], [111.007103, 14.0], [121.028198, 160.0], [123.0438, 999.0], [140.034195, 136.0], [149.023605, 16.0], [151.039093, 71.0], [153.065598, 16.0], [173.096405, 12.0], [180.065903, 55.0], [184.076096, 159.0], [187.112198, 12.0], [190.050095, 46.0], [194.021103, 21.0], [303.066711, 12.0], [321.986115, 12.0], [365.086395, 18.0], [365.153015, 165.0], [365.196899, 46.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 151.0674 Da; putative annotation: N/A; putative formula: C7H10N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "345.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:38_EPA_ester_V70_F3_phosphite:scan:1643", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354080", "EXTRACTSCAN": "32541", "SCANS": "32541", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ar0-6931000000-3b69820dc3fe9dbdc796"}, "peaks": [[57.0345, 272.0], [59.013699, 999.0], [69.0345, 72.0], [71.013802, 317.0], [81.034698, 45.0], [83.0504, 29.0], [85.065804, 84.0], [95.050102, 290.0], [97.065804, 25.0], [106.042397, 29.0], [107.050201, 116.0], [109.065804, 239.0], [111.045097, 82.0], [111.081398, 72.0], [121.065804, 308.0], [123.081497, 52.0], [129.055603, 622.0], [135.081696, 51.0], [141.055603, 137.0], [145.066101, 29.0], [147.081299, 58.0], [148.052795, 39.0], [150.068604, 167.0], [153.055893, 61.0], [155.071396, 28.0], [159.081604, 35.0], [161.097, 24.0], [162.4879, 22.0], [165.056, 28.0], [165.092102, 397.0], [173.467606, 26.0], [175.112701, 85.0], [177.092102, 157.0], [181.123398, 29.0], [187.113403, 24.0], [191.106796, 29.0], [193.123306, 66.0], [201.092804, 25.0], [203.107605, 23.0], [205.123398, 50.0], [217.123306, 27.0], [219.102707, 309.0], [231.138794, 26.0], [233.717102, 24.0], [237.113205, 526.0], [257.154602, 47.0], [267.17569, 25.0], [285.186005, 93.0], [311.165009, 45.0], [329.175903, 367.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 1336.6605 Da; putative annotation: N/A; putative formula: C69H88N14O14)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1515.720000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:G11_GG11_01_3145:scan:267", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354081", "EXTRACTSCAN": "32542", "SCANS": "32542", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1713900020-2a063ecb979dec22da5b"}, "peaks": [[71.015198, 57.0], [85.0298, 111.0], [89.024902, 90.0], [99.004204, 57.0], [101.024002, 354.0], [113.023003, 435.0], [116.041397, 29.0], [127.038696, 51.0], [129.021606, 29.0], [131.034607, 491.0], [132.035797, 39.0], [143.0336, 314.0], [144.041595, 37.0], [145.047501, 78.0], [149.043198, 161.0], [161.042999, 136.0], [173.044907, 84.0], [191.053207, 61.0], [205.068695, 194.0], [215.061096, 54.0], [217.070007, 34.0], [263.077698, 231.0], [281.078888, 50.0], [323.091492, 137.0], [337.115509, 516.0], [338.121002, 54.0], [347.098907, 37.0], [367.132111, 64.0], [409.134613, 46.0], [427.137604, 39.0], [427.167786, 31.0], [469.157196, 999.0], [470.161194, 67.0], [471.370605, 41.0], [481.362701, 83.0], [571.190918, 40.0], [703.438477, 52.0], [765.45343, 117.0], [835.493286, 32.0], [853.47467, 34.0], [879.470093, 36.0], [897.491882, 397.0], [898.487427, 131.0], [1349.673462, 46.0], [1350.628418, 28.0], [1452.550293, 29.0], [1469.688599, 745.0], [1470.563965, 61.0], [1470.688599, 354.0], [1471.678467, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PALATINOSE (delta mass: 143.0587 Da; putative annotation: N/A; putative formula: C6H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "484.168000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep4:scan:1137", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354082", "EXTRACTSCAN": "32543", "SCANS": "32543", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-4913000000-d5297e2fa191fe9c395a"}, "peaks": [[50.892899, 76.0], [51.376202, 73.0], [54.249599, 69.0], [59.012798, 153.0], [62.878201, 63.0], [63.9268, 69.0], [71.012802, 151.0], [87.9552, 70.0], [89.0233, 249.0], [95.9468, 71.0], [96.968597, 194.0], [100.039001, 72.0], [101.023201, 136.0], [110.060501, 162.0], [113.0233, 134.0], [113.950699, 70.0], [126.874397, 70.0], [128.034302, 999.0], [140.070297, 117.0], [142.050507, 162.0], [160.060806, 111.0], [161.045105, 99.0], [172.060699, 208.0], [179.056198, 69.0], [184.061203, 149.0], [202.071198, 349.0], [221.589401, 140.0], [278.15799, 74.0], [322.116089, 625.0], [340.829987, 80.0], [367.96579, 80.0], [394.134003, 114.0], [450.114288, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 123.0345 Da; putative annotation: N/A; putative formula: C5H6N3O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.080000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081120:CD_11_A_FrNEG:scan:4419", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354083", "EXTRACTSCAN": "32544", "SCANS": "32544", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-770c3aa8c1a1a8a2337e"}, "peaks": [[73.040604, 28.0], [74.024498, 37.0], [74.024803, 33.0], [109.0159, 30.0], [109.016502, 49.0], [109.016998, 54.0], [109.017502, 37.0], [113.034103, 33.0], [113.034698, 76.0], [113.035301, 123.0], [113.035797, 134.0], [113.0364, 91.0], [113.037003, 47.0], [116.069099, 31.0], [116.069702, 99.0], [116.070297, 338.0], [116.0709, 665.0], [116.071503, 999.0], [116.072098, 949.0], [116.072701, 600.0], [116.073196, 276.0], [116.073799, 78.0], [126.042397, 34.0], [126.042999, 55.0], [126.043701, 60.0], [126.044403, 40.0], [126.055801, 38.0], [126.056503, 35.0], [126.092003, 31.0], [126.092697, 34.0], [130.085999, 31.0], [130.0867, 53.0], [130.087402, 70.0], [130.088104, 54.0], [130.088806, 32.0], [143.119095, 28.0], [169.098007, 39.0], [169.098999, 38.0], [187.106705, 40.0], [187.107895, 68.0], [187.1091, 84.0], [187.110306, 62.0], [187.111496, 36.0], [196.0616, 30.0], [213.085297, 71.0], [213.086807, 124.0], [213.088303, 165.0], [213.089798, 134.0], [213.091202, 80.0], [213.092697, 30.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:205060\"\" (delta mass: 496.3182 Da; putative annotation: N/A; putative formula: C23H48N2O7S)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "665.369000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RWC:scan:7550", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354084", "EXTRACTSCAN": "32545", "SCANS": "32545", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-5800039000-27be101a9ee17d8ddd2a"}, "peaks": [[51.532398, 34.0], [51.813301, 30.0], [52.867298, 32.0], [53.609699, 36.0], [54.370098, 30.0], [61.986801, 120.0], [68.819901, 37.0], [72.991699, 38.0], [76.331398, 36.0], [76.6119, 39.0], [80.2332, 35.0], [91.800003, 199.0], [116.926903, 89.0], [133.028198, 39.0], [134.036499, 50.0], [135.0439, 247.0], [137.0224, 51.0], [150.031296, 43.0], [151.038895, 92.0], [161.0233, 236.0], [161.071503, 44.0], [179.034195, 104.0], [181.780807, 47.0], [276.903595, 37.0], [310.033813, 36.0], [503.831512, 45.0], [505.963013, 46.0], [575.372192, 297.0], [619.36261, 999.0], [620.364807, 146.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-Iditol (delta mass: 284.214 Da; putative annotation: N/A; putative formula: C20H28O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "465.286000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086988:NIST_NEG_Samp_12-03:scan:1600", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354085", "EXTRACTSCAN": "32546", "SCANS": "32546", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06di-9730500000-2e8edc2ed581d9c6f607"}, "peaks": [[57.034, 199.0], [59.013302, 733.0], [69.034203, 102.0], [71.013496, 435.0], [71.049698, 144.0], [72.992699, 91.0], [73.029198, 775.0], [78.451698, 95.0], [83.050003, 221.0], [85.029198, 265.0], [87.044998, 169.0], [89.655602, 96.0], [96.959999, 392.0], [97.029503, 149.0], [99.045097, 219.0], [99.081596, 111.0], [101.060699, 149.0], [101.916199, 91.0], [109.066002, 126.0], [115.040298, 262.0], [115.076797, 129.0], [116.050797, 403.0], [124.076599, 205.0], [125.4067, 92.0], [129.056198, 99.0], [129.092407, 271.0], [134.097794, 225.0], [144.042496, 130.0], [145.050797, 713.0], [153.541306, 97.0], [163.055603, 94.0], [167.071396, 98.0], [181.050705, 96.0], [193.1595, 117.0], [209.154404, 105.0], [222.587006, 96.0], [243.516006, 98.0], [259.181702, 559.0], [269.422089, 92.0], [271.154694, 152.0], [291.171997, 575.0], [298.192902, 94.0], [350.948914, 94.0], [400.691711, 94.0], [421.297302, 470.0], [423.31189, 329.0], [435.312103, 135.0], [440.660797, 98.0], [465.285706, 582.0], [465.322388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Ribulose 1,5-bisphosphate (delta mass: 83.0267 Da; putative annotation: N/A; putative formula: C4H6NO-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "392.005000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002510:GL_NEG_Pool001:scan:5039", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354086", "EXTRACTSCAN": "32547", "SCANS": "32547", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-3940000000-83fab9c50f7d9ff6012c"}, "peaks": [[59.0126, 85.0], [70.495102, 62.0], [71.012604, 135.0], [89.023201, 152.0], [90.791603, 62.0], [95.929398, 60.0], [96.968597, 571.0], [98.023598, 138.0], [99.985001, 200.0], [100.039299, 126.0], [113.023201, 171.0], [114.0186, 143.0], [126.0186, 238.0], [128.034195, 449.0], [129.018204, 80.0], [129.995499, 86.0], [131.022095, 74.0], [137.606094, 70.0], [144.028793, 75.0], [145.990799, 303.0], [156.029602, 518.0], [162.908096, 81.0], [173.986404, 111.0], [176.935196, 488.0], [178.017197, 103.0], [185.171402, 60.0], [187.281906, 65.0], [190.589996, 66.0], [191.996704, 87.0], [194.945999, 894.0], [215.997101, 92.0], [216.0513, 411.0], [222.0616, 190.0], [234.007507, 325.0], [250.039093, 76.0], [294.029388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylitol - 40.0 eV (delta mass: 106.042 Da; putative annotation: N/A; putative formula: C7H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "257.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P2_D7:scan:716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354087", "EXTRACTSCAN": "32548", "SCANS": "32548", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pb9-6930000000-b66f8feb49da92446614"}, "peaks": [[57.033798, 441.0], [59.0131, 511.0], [71.013, 347.0], [71.049599, 187.0], [73.028801, 180.0], [75.008301, 116.0], [81.034103, 166.0], [83.049797, 104.0], [85.0289, 409.0], [87.008301, 115.0], [87.044601, 381.0], [95.050102, 283.0], [97.029297, 170.0], [99.008499, 152.0], [99.044701, 511.0], [101.060501, 113.0], [109.065804, 194.0], [111.045097, 211.0], [113.061096, 116.0], [115.003899, 100.0], [115.040398, 113.0], [121.065804, 93.0], [123.045197, 141.0], [123.081596, 98.0], [125.060799, 449.0], [125.097198, 163.0], [127.0765, 123.0], [137.097794, 116.0], [139.076599, 286.0], [141.0923, 201.0], [145.087097, 138.0], [151.076401, 821.0], [151.1129, 407.0], [157.087402, 136.0], [163.076706, 112.0], [167.107803, 141.0], [169.087494, 147.0], [169.123306, 788.0], [185.024994, 104.0], [187.098404, 110.0], [195.066605, 139.0], [195.103302, 211.0], [195.138504, 104.0], [213.019608, 150.0], [213.113297, 381.0], [213.150406, 196.0], [239.092606, 196.0], [239.128998, 186.0], [257.105011, 380.0], [257.139587, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sorbitol - 30.0 eV (delta mass: 372.104 Da; putative annotation: N/A; putative formula: C21H24S3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.176000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_JEN2_faeces_2_5ul:scan:4163", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354088", "EXTRACTSCAN": "32549", "SCANS": "32549", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-4910010000-88f93b5793d3f5fb20c0"}, "peaks": [[54.243198, 37.0], [55.4258, 38.0], [59.012699, 101.0], [60.111198, 34.0], [66.247299, 31.0], [68.702797, 36.0], [68.994698, 60.0], [71.012802, 87.0], [77.868896, 36.0], [85.028503, 44.0], [89.023201, 152.0], [97.745796, 36.0], [101.0233, 174.0], [109.5476, 44.0], [112.984497, 999.0], [113.022903, 45.0], [114.847, 37.0], [119.033897, 38.0], [127.033302, 41.0], [145.391495, 35.0], [161.044907, 93.0], [163.060104, 50.0], [218.915497, 35.0], [218.928497, 69.0], [260.120789, 34.0], [288.256012, 36.0], [303.496704, 45.0], [334.570496, 31.0], [342.947205, 33.0], [405.603607, 37.0], [507.1586, 51.0], [507.243408, 228.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 160.0891 Da; putative annotation: N/A; putative formula: C11H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "385.151000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F5_neg_2:scan:1029", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354089", "EXTRACTSCAN": "32550", "SCANS": "32550", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-5915000000-eeeb69660a5c592df8a2"}, "peaks": [[57.0336, 126.0], [59.012699, 329.0], [71.012802, 160.0], [72.992104, 363.0], [73.028603, 269.0], [75.007698, 173.0], [85.028503, 214.0], [87.007698, 235.0], [97.028297, 163.0], [99.044098, 182.0], [101.0233, 149.0], [107.0494, 121.0], [109.064796, 108.0], [111.0439, 193.0], [113.023499, 150.0], [121.0653, 107.0], [123.044197, 147.0], [125.023102, 111.0], [125.059601, 147.0], [127.039101, 96.0], [135.080902, 122.0], [137.059906, 184.0], [139.039307, 154.0], [147.080994, 127.0], [149.060394, 129.0], [151.038498, 99.0], [151.075394, 125.0], [153.054901, 140.0], [161.059692, 100.0], [161.096497, 107.0], [165.054703, 159.0], [165.090302, 114.0], [167.070801, 98.0], [175.075195, 113.0], [177.091003, 120.0], [179.070099, 121.0], [189.091599, 117.0], [193.085907, 135.0], [203.107498, 148.0], [205.086105, 160.0], [220.910202, 259.0], [235.097198, 102.0], [247.097702, 114.0], [323.113892, 101.0], [341.121887, 132.0], [353.125885, 98.0], [367.102905, 156.0], [367.143707, 111.0], [385.110809, 743.0], [385.160706, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .beta.-D-Glucurono-.gamma.-lactone (delta mass: 67.0426 Da; putative annotation: N/A; putative formula: C4H5N)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "242.067000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-4_neg:scan:540", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354090", "EXTRACTSCAN": "32551", "SCANS": "32551", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-017i-1910000000-503230c3f48333696600"}, "peaks": [[78.960602, 17.0], [82.031403, 34.0], [84.045502, 171.0], [85.034599, 19.0], [94.0317, 44.0], [95.014801, 40.0], [96.045998, 103.0], [97.0298, 44.0], [98.023804, 37.0], [98.063499, 56.0], [100.042099, 19.0], [107.035797, 12.0], [107.0457, 12.0], [108.045097, 72.0], [109.018501, 69.0], [109.066399, 12.0], [110.023697, 39.0], [110.068001, 12.0], [111.032997, 55.0], [112.041, 20.0], [112.0821, 12.0], [120.049301, 23.0], [124.041397, 67.0], [124.076599, 52.0], [125.059502, 21.0], [126.056503, 277.0], [128.034393, 233.0], [133.050095, 33.0], [134.060303, 57.0], [136.082901, 18.0], [137.045502, 18.0], [140.028198, 13.0], [140.072601, 199.0], [142.051102, 49.0], [150.056396, 60.0], [152.031998, 19.0], [152.069901, 130.0], [162.061203, 41.0], [167.533401, 22.0], [168.065796, 999.0], [180.065796, 726.0], [197.044998, 11.0], [198.077805, 26.0], [212.055206, 148.0], [224.054703, 344.0], [242.069, 91.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GALACTURONATE (delta mass: 525.4749 Da; putative annotation: N/A; putative formula: C32H63NO4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "718.510000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab_LCMS_Lab012_A_Neg_MS2_rep3:scan:2973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354091", "EXTRACTSCAN": "32552", "SCANS": "32552", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-8440010900-bf1c98199fc411de06dc"}, "peaks": [[57.0331, 44.0], [59.012299, 168.0], [71.012199, 333.0], [72.991699, 80.0], [75.007301, 125.0], [78.984497, 34.0], [79.955803, 51.0], [80.915497, 39.0], [80.9636, 223.0], [82.959602, 30.0], [85.027901, 266.0], [87.007103, 126.0], [89.022797, 120.0], [94.979301, 64.0], [99.006897, 123.0], [113.022797, 453.0], [113.030098, 32.0], [125.095901, 47.0], [164.985397, 66.0], [171.101501, 30.0], [181.122894, 87.0], [183.1008, 120.0], [193.034103, 29.0], [197.190201, 54.0], [199.133102, 52.0], [207.102402, 32.0], [225.006302, 179.0], [225.111694, 160.0], [226.009796, 46.0], [226.116302, 36.0], [227.003799, 40.0], [243.123001, 149.0], [244.127808, 49.0], [255.232101, 288.0], [256.235901, 55.0], [445.979187, 47.0], [462.205292, 30.0], [479.214813, 72.0], [514.973816, 101.0], [524.469177, 42.0], [534.977112, 37.0], [537.267578, 35.0], [542.474182, 129.0], [554.984985, 35.0], [580.985229, 29.0], [700.500916, 41.0], [717.338806, 379.0], [717.44751, 101.0], [718.349121, 416.0], [718.509216, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Chloro-1-[2-(4-fluorophenyl)-1H-indol-3-yl]ethanone (delta mass: 213.0927 Da; putative annotation: N/A; putative formula: C10H16NO2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "499.137000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS671:neg_AEG14_Po.pr._1-D,6_01_16793:scan:759", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354092", "EXTRACTSCAN": "32553", "SCANS": "32553", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0290000000-13c5238d39a946f8cbe4"}, "peaks": [[113.044403, 50.0], [117.033096, 52.0], [117.654602, 47.0], [127.037003, 47.0], [130.064102, 50.0], [130.102707, 48.0], [136.013794, 47.0], [148.071198, 55.0], [161.025299, 71.0], [161.252197, 52.0], [161.692001, 62.0], [175.070297, 46.0], [185.081696, 60.0], [195.0522, 61.0], [196.973907, 47.0], [198.032394, 55.0], [202.022003, 129.0], [204.9991, 53.0], [209.076508, 55.0], [212.090897, 50.0], [214.404694, 56.0], [220.083405, 47.0], [221.067703, 138.0], [222.009903, 44.0], [223.043198, 57.0], [225.148407, 56.0], [229.0504, 89.0], [233.017105, 52.0], [236.113998, 51.0], [248.061996, 149.0], [249.066605, 999.0], [250.072998, 122.0], [255.055695, 58.0], [256.205994, 47.0], [257.044312, 46.0], [259.180115, 70.0], [272.135986, 47.0], [274.055206, 70.0], [275.085114, 76.0], [284.158691, 61.0], [285.043091, 53.0], [289.136414, 55.0], [294.094086, 55.0], [299.870605, 75.0], [303.048798, 51.0], [311.096313, 53.0], [312.10791, 47.0], [315.066803, 52.0], [335.107513, 65.0], [493.404999, 47.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 839.6828 Da; putative annotation: N/A; putative formula: C49H93NO9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1018.740000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:366_SPC-WM_n:scan:6335", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354093", "EXTRACTSCAN": "32554", "SCANS": "32554", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-3891101000-22c6f8fdddbdbab0cb1e"}, "peaks": [[89.023399, 374.0], [101.023598, 420.0], [113.023399, 284.0], [132.014603, 111.0], [143.034103, 141.0], [161.044907, 146.0], [212.250198, 999.0], [214.484695, 111.0], [305.029999, 161.0], [421.814392, 133.0], [581.743103, 121.0], [648.632385, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:EQ332554 Epinephrine|4-[(1R)-1-hydroxy-2-(methylamino)ethyl]benzene-1,2-diol (delta mass: 147.0121 Da; putative annotation: N/A; putative formula: C3H7N3P2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.094000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002198:T3.30.HWS1_neg:scan:1624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354094", "EXTRACTSCAN": "32555", "SCANS": "32555", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-0910000000-6f4f805222e22f9e9bd0"}, "peaks": [[78.959297, 49.0], [101.025002, 119.0], [122.037102, 999.0], [123.044899, 269.0], [124.050102, 60.0], [125.022903, 67.0], [135.046005, 105.0], [147.045105, 85.0], [148.047394, 87.0], [150.043396, 90.0], [161.046097, 67.0], [164.072601, 72.0], [165.0569, 75.0], [282.08371, 234.0], [283.088196, 52.0], [283.268097, 64.0], [328.10199, 107.0], [329.091492, 103.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 24.0731 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "157.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002890:H-Gly_25_tech2-neg:scan:2848", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354095", "EXTRACTSCAN": "32556", "SCANS": "32556", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0bt9-4900000000-9a6979dc2806dfb1c701"}, "peaks": [[59.027599, 652.0], [62.552399, 12.0], [68.0811, 14.0], [69.272797, 50.0], [71.354401, 32.0], [73.131798, 42.0], [85.1912, 30.0], [87.047401, 63.0], [88.929901, 32.0], [93.037697, 83.0], [97.0858, 113.0], [98.984001, 310.0], [101.052803, 24.0], [106.018799, 18.0], [111.087898, 348.0], [113.104103, 565.0], [115.040001, 136.0], [120.9161, 30.0], [126.1605, 45.0], [127.004303, 38.0], [129.131805, 57.0], [134.339905, 78.0], [136.952698, 37.0], [139.077499, 657.0], [141.850693, 77.0], [157.093704, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of INDOLEACETIC ACID (delta mass: 191.0584 Da; putative annotation: 4-(1-Amino-2-carboxyethyl)benzoic acid; putative formula: C10H9NO3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "365.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086851:01001_134-5:scan:1279", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354096", "EXTRACTSCAN": "32557", "SCANS": "32557", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dj-0906000000-e8cd4fffd04b54a3ada2"}, "peaks": [[60.4869, 22.0], [72.007599, 32.0], [72.9916, 15.0], [91.053902, 14.0], [119.048599, 23.0], [132.044098, 50.0], [144.044693, 44.0], [146.060104, 757.0], [147.044098, 79.0], [148.039307, 101.0], [157.052094, 23.0], [158.060104, 94.0], [162.054993, 39.0], [171.055099, 18.0], [172.076797, 12.0], [173.071198, 368.0], [174.055206, 56.0], [176.070297, 19.0], [185.071304, 27.0], [190.0513, 13.0], [211.050797, 103.0], [229.061493, 81.0], [303.114197, 178.0], [321.124786, 999.0], [322.128113, 22.0], [365.113586, 23.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 940.5043 Da; putative annotation: Massbank:PR308367 Soyasaponin Ba; putative formula: C48H76O18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1119.560000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085359:22092019_Suleiman_MSJKneg_5mg:scan:6237", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354097", "EXTRACTSCAN": "32558", "SCANS": "32558", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-7820090000-1602ff2f4063cff4cd39"}, "peaks": [[85.028503, 61.0], [89.022903, 270.0], [98.552498, 49.0], [101.023201, 261.0], [112.984299, 116.0], [113.0233, 229.0], [114.389198, 56.0], [119.034203, 111.0], [131.033997, 89.0], [142.164505, 54.0], [143.512405, 57.0], [161.044495, 159.0], [179.055298, 123.0], [198.162796, 55.0], [214.437607, 56.0], [221.066605, 144.0], [240.350494, 58.0], [271.56601, 54.0], [272.902893, 52.0], [289.908813, 54.0], [420.351501, 64.0], [587.395325, 999.0], [588.400574, 370.0], [1073.558228, 459.0], [1074.548706, 283.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Massbank:PR100896 D-Glucuronic acid|Glucuronate|Glucosiduronic Acid|D-Glucopyranuronic acid (delta mass: 198.0286 Da; putative annotation: N/A; putative formula: C8H10N2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "391.064000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE2neg_LC_POOL_SmokersUrine:scan:4447", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354098", "EXTRACTSCAN": "32559", "SCANS": "32559", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-4829000000-2a9a0f1ff7cb265a239f"}, "peaks": [[52.344101, 23.0], [56.267601, 27.0], [59.013401, 54.0], [60.2505, 25.0], [71.013901, 178.0], [71.017097, 28.0], [75.008499, 62.0], [85.029297, 118.0], [89.0243, 29.0], [95.013496, 35.0], [99.008598, 83.0], [103.003601, 44.0], [112.0159, 42.0], [113.0243, 391.0], [134.037003, 64.0], [139.001297, 164.0], [147.800095, 28.0], [149.046097, 62.0], [149.060593, 162.0], [171.102295, 50.0], [175.025299, 83.0], [193.035095, 68.0], [193.050903, 97.0], [215.033401, 89.0], [215.0923, 141.0], [215.128601, 78.0], [283.063995, 30.0], [372.998199, 39.0], [391.020508, 45.0], [391.065308, 999.0], [391.105804, 44.0], [391.15979, 130.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Xylose (delta mass: 99.0685 Da; putative annotation: N/A; putative formula: C5H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087608:DOM_Interlab-LCMS_Lab8_M_Neg_MS2_rep1:scan:598", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354099", "EXTRACTSCAN": "32560", "SCANS": "32560", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fdk-8970000000-c26ba905a31c62662d7d"}, "peaks": [[59.0126, 256.0], [59.714802, 54.0], [67.305397, 53.0], [71.012604, 965.0], [75.007599, 538.0], [84.044502, 58.0], [86.023598, 122.0], [87.007599, 94.0], [88.039299, 165.0], [89.023201, 104.0], [95.012604, 259.0], [98.023697, 58.0], [98.060402, 58.0], [100.0392, 999.0], [108.044403, 159.0], [112.039299, 141.0], [114.054604, 106.0], [116.034103, 75.0], [122.060303, 54.0], [126.055199, 196.0], [128.034195, 54.0], [136.039505, 505.0], [154.050201, 84.0], [158.045105, 137.0], [176.0923, 68.0], [180.029495, 79.0], [186.076904, 117.0], [193.624893, 50.0], [198.883896, 51.0], [204.087097, 122.0], [218.102997, 287.0], [221.026596, 67.0], [221.051193, 255.0], [221.064499, 206.0], [248.077499, 717.0], [248.113907, 624.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 52.0224 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.126000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F3_neg_1:scan:951", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354100", "EXTRACTSCAN": "32561", "SCANS": "32561", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a6r-9632200000-1c511640e3b37c7cc58e"}, "peaks": [[53.292599, 114.0], [57.0336, 180.0], [59.012901, 485.0], [62.7103, 133.0], [64.539398, 116.0], [69.0336, 124.0], [71.013, 333.0], [72.992203, 588.0], [73.028603, 384.0], [75.007797, 823.0], [80.964302, 182.0], [83.0495, 298.0], [85.028603, 465.0], [87.007698, 531.0], [87.067596, 142.0], [89.023499, 201.0], [99.007797, 203.0], [99.044502, 180.0], [101.023201, 185.0], [110.0242, 160.0], [111.044403, 281.0], [113.0233, 292.0], [115.039299, 135.0], [122.060402, 197.0], [123.044098, 238.0], [124.039497, 247.0], [127.039497, 191.0], [129.018707, 183.0], [137.060699, 255.0], [138.055099, 163.0], [147.080597, 159.0], [149.060898, 151.0], [151.075302, 137.0], [164.410095, 122.0], [168.053101, 863.0], [185.116592, 154.0], [215.107498, 182.0], [220.888, 360.0], [220.916, 459.0], [257.115295, 740.0], [293.299286, 146.0], [303.127014, 169.0], [332.172394, 144.0], [347.11911, 155.0], [363.154999, 151.0], [365.130493, 421.0], [377.15799, 424.0], [391.106995, 217.0], [409.1138, 999.0], [409.162506, 392.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MANNITOL (delta mass: 44.9401 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "226.012000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep8:scan:1294", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354101", "EXTRACTSCAN": "32562", "SCANS": "32562", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-9510000000-68a7bc6172e1df2c962d"}, "peaks": [[55.113998, 18.0], [59.012798, 299.0], [60.0163, 105.0], [61.987499, 24.0], [71.012802, 151.0], [72.016197, 90.0], [78.957901, 101.0], [82.028999, 24.0], [89.023499, 302.0], [90.026802, 212.0], [96.962898, 19.0], [96.968697, 999.0], [98.023903, 66.0], [98.938004, 26.0], [101.023697, 47.0], [102.027199, 70.0], [110.023399, 18.0], [110.071503, 50.0], [111.018898, 63.0], [113.023903, 27.0], [113.925301, 73.0], [114.027199, 68.0], [119.034203, 40.0], [119.510902, 19.0], [120.037498, 65.0], [126.018402, 103.0], [127.838501, 16.0], [128.034698, 102.0], [138.055405, 18.0], [146.072495, 28.0], [154.050293, 17.0], [154.061798, 131.0], [158.977402, 22.0], [159.586502, 18.0], [164.926697, 114.0], [173.647202, 18.0], [179.960205, 22.0], [180.059097, 74.0], [180.923798, 88.0], [181.071304, 188.0], [182.0961, 17.0], [182.973297, 45.0], [207.955002, 113.0], [211.949997, 27.0], [225.966003, 31.0], [226.022705, 21.0], [226.055603, 41.0], [226.083801, 138.0], [226.108398, 26.0], [226.144608, 40.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 214.1364 Da; putative annotation: N/A; putative formula: C8H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "407.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_111:scan:3172", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354102", "EXTRACTSCAN": "32563", "SCANS": "32563", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9621000000-fc9be3ea07f8bb762778"}, "peaks": [[57.034302, 575.0], [59.0135, 999.0], [71.049896, 196.0], [72.992996, 315.0], [73.029297, 315.0], [83.049896, 343.0], [85.029198, 229.0], [87.008499, 336.0], [87.044998, 174.0], [95.050102, 136.0], [96.959999, 149.0], [97.029297, 155.0], [97.065598, 227.0], [99.008698, 165.0], [99.044899, 287.0], [109.065399, 187.0], [111.0448, 240.0], [113.024002, 187.0], [121.065598, 217.0], [123.046097, 132.0], [123.081001, 189.0], [125.025101, 110.0], [125.060898, 201.0], [126.905098, 108.0], [135.081894, 228.0], [137.0616, 146.0], [137.097305, 155.0], [139.040405, 115.0], [149.0979, 186.0], [151.076904, 130.0], [151.113693, 106.0], [161.097397, 116.0], [163.113403, 126.0], [165.091599, 107.0], [167.074203, 115.0], [175.111496, 155.0], [189.093704, 115.0], [189.129105, 122.0], [203.109207, 106.0], [213.126495, 134.0], [215.1465, 127.0], [231.179504, 145.0], [257.151093, 183.0], [275.160309, 133.0], [275.2117, 145.0], [287.161987, 112.0], [301.181488, 249.0], [319.187714, 307.0], [363.183594, 322.0], [407.173401, 278.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 208.1232 Da; putative annotation: N/A; putative formula: C10H17N4O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "341.174000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_36a_NEG:scan:1874", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354103", "EXTRACTSCAN": "32564", "SCANS": "32564", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0006-6596000000-4540e14f31ae8905d117"}, "peaks": [[57.033501, 203.0], [59.012798, 334.0], [71.012703, 98.0], [71.049103, 114.0], [72.991997, 317.0], [73.028297, 243.0], [79.956299, 322.0], [80.964104, 454.0], [83.049103, 117.0], [85.028198, 143.0], [87.007698, 235.0], [97.064598, 115.0], [99.0439, 105.0], [109.064796, 126.0], [113.023201, 113.0], [115.038803, 116.0], [123.080597, 118.0], [125.059998, 127.0], [149.096405, 142.0], [153.091003, 111.0], [163.111893, 119.0], [165.091202, 111.0], [165.127808, 143.0], [177.128204, 207.0], [179.106903, 123.0], [191.107498, 178.0], [191.143707, 450.0], [193.123199, 100.0], [203.9729, 134.0], [207.138306, 104.0], [209.117798, 147.0], [209.154099, 327.0], [217.123398, 139.0], [221.118195, 177.0], [235.134399, 471.0], [235.170197, 137.0], [253.144196, 431.0], [253.180206, 158.0], [261.148987, 125.0], [279.123413, 331.0], [279.160095, 239.0], [297.087891, 139.0], [297.133698, 490.0], [297.170593, 281.0], [323.113007, 255.0], [323.150391, 106.0], [341.032593, 530.0], [341.072693, 181.0], [341.120697, 999.0], [341.161591, 664.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-Heptanone, 7-(3,4-dihydroxyphenyl)-5-hydroxy-1-(4-hydroxyphenyl)- (delta mass: 119.9695 Da; putative annotation: N/A; putative formula: C2O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "449.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090886:20220119_JGI_MD_507130_BioS_final1_QE-139_HILICZ_USHXG01825_NEG_MSMS_12RZM_BESC-133-Corv-RZM_3_Rg70to1050-CE205060-rhizo-S1_Run631:scan:2343", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354104", "EXTRACTSCAN": "32565", "SCANS": "32565", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00e9-2900000000-2b863ac859c1f26ff333"}, "peaks": [[59.013199, 134.0], [69.034103, 16.0], [71.013298, 53.0], [72.992798, 23.0], [81.034203, 135.0], [83.049896, 999.0], [85.029198, 73.0], [93.0345, 152.0], [107.050102, 16.0], [109.029503, 230.0], [111.045303, 105.0], [113.024399, 80.0], [121.029503, 636.0], [122.037201, 73.0], [123.045197, 651.0], [125.024498, 73.0], [133.029404, 23.0], [135.044998, 26.0], [137.024399, 173.0], [147.044907, 25.0], [149.024399, 397.0], [150.032196, 693.0], [151.003296, 28.0], [151.039902, 16.0], [155.035095, 326.0], [161.024902, 15.0], [161.060303, 30.0], [164.047607, 66.0], [165.019302, 24.0], [165.055695, 281.0], [166.063599, 54.0], [177.019302, 54.0], [178.027206, 453.0], [179.0354, 25.0], [180.042892, 70.0], [181.087097, 29.0], [193.050507, 339.0], [195.066299, 233.0], [208.037796, 31.0], [223.060898, 246.0], [223.081696, 20.0], [227.034103, 16.0], [259.060608, 36.0], [269.045593, 43.0], [287.055603, 40.0], [311.078186, 17.0], [329.138214, 66.0], [405.154785, 17.0], [449.104309, 125.0], [449.147705, 153.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GLUCOSE-6-PHOSPHATE (delta mass: 14.0158 Da; putative annotation: N/A; putative formula: CH2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "273.038000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085990:1692_Ld1s_spleen_P79_2_20200814212036:scan:262", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354105", "EXTRACTSCAN": "32566", "SCANS": "32566", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9220000000-096e61b9f0ea6171fc06"}, "peaks": [[58.971699, 34.0], [71.4561, 37.0], [74.223602, 30.0], [78.954803, 999.0], [78.959099, 63.0], [80.913002, 46.0], [82.6717, 31.0], [82.950203, 241.0], [94.9235, 71.0], [96.963203, 25.0], [96.968697, 876.0], [96.974503, 52.0], [110.984398, 282.0], [115.849503, 31.0], [129.694504, 34.0], [134.333206, 32.0], [154.553299, 31.0], [159.859894, 33.0], [167.020996, 35.0], [186.505493, 34.0], [189.039001, 36.0], [190.284805, 36.0], [241.011307, 90.0], [273.009888, 30.0], [273.037994, 564.0], [273.065613, 52.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 218.0388 Da; putative annotation: N/A; putative formula: C14H7N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "721.201000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_HCD:scan:741", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354106", "EXTRACTSCAN": "32567", "SCANS": "32567", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0009000000-869d1d2aa9556f6bc196"}, "peaks": [[89.0243, 51.0], [101.0243, 24.0], [113.0242, 21.0], [119.035004, 21.0], [173.538498, 43.0], [179.056, 42.0], [180.059402, 21.0], [217.029694, 65.0], [218.032898, 19.0], [341.10849, 238.0], [342.111908, 221.0], [343.113586, 40.0], [344.116089, 17.0], [377.084991, 68.0], [378.088501, 88.0], [379.082611, 999.0], [380.085999, 917.0], [381.087097, 75.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 85.0543 Da; putative annotation: N/A; putative formula: C4H7NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "344.077000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:benznidazole_LI_B_Nov_m24:scan:270", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354107", "EXTRACTSCAN": "32568", "SCANS": "32568", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ba-9801000000-fd43f87667d6c88bf308"}, "peaks": [[59.008801, 20.0], [71.008499, 24.0], [71.169296, 20.0], [71.172699, 20.0], [72.0037, 27.0], [73.035896, 56.0], [74.0196, 64.0], [78.954803, 674.0], [79.953003, 175.0], [80.961502, 99.0], [87.005898, 92.0], [87.053596, 73.0], [88.037598, 297.0], [88.985199, 27.0], [89.0215, 223.0], [96.007301, 22.0], [96.959297, 174.0], [96.968697, 444.0], [98.023903, 56.0], [110.984299, 132.0], [114.055, 29.0], [115.086998, 31.0], [116.070702, 106.0], [124.006599, 999.0], [126.002403, 23.0], [127.050499, 28.0], [128.0345, 212.0], [129.066101, 80.0], [130.0867, 53.0], [132.029907, 20.0], [134.046494, 446.0], [135.030594, 24.0], [141.066193, 29.0], [145.097702, 31.0], [146.082199, 25.0], [164.070602, 47.0], [180.066498, 21.0], [186.124802, 50.0], [187.108795, 23.0], [190.050598, 48.0], [209.021896, 30.0], [211.001297, 59.0], [218.103806, 30.0], [245.113998, 73.0], [259.022186, 50.0], [300.116302, 24.0], [301.15271, 29.0], [343.080688, 54.0], [343.162811, 182.0], [344.074402, 101.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2EFO1BP34R - 30.0 eV (delta mass: 161.9311 Da; putative annotation: N/A; putative formula: CH-2N4O2S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "469.029000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_BreastMilk:scan:1296", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354108", "EXTRACTSCAN": "32569", "SCANS": "32569", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06rt-2309100000-916b30736c719e08eba6"}, "peaks": [[50.678799, 73.0], [55.261799, 92.0], [66.7202, 79.0], [85.352898, 83.0], [96.960197, 159.0], [96.969902, 453.0], [98.973999, 179.0], [99.008499, 185.0], [103.920097, 174.0], [104.927803, 191.0], [106.766197, 88.0], [113.024101, 123.0], [114.948898, 213.0], [158.938797, 387.0], [160.931793, 105.0], [172.954407, 175.0], [183.7621, 112.0], [199.994904, 98.0], [226.966904, 150.0], [274.986694, 200.0], [302.981415, 141.0], [304.997314, 293.0], [306.976501, 839.0], [334.971191, 768.0], [348.985809, 999.0], [363.000793, 636.0], [394.992889, 240.0], [415.237213, 110.0], [425.04129, 424.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 315.1008 Da; putative annotation: N/A; putative formula: C19H13N3O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "656.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-KB1_AAM_S1_W1:scan:3622", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354109", "EXTRACTSCAN": "32570", "SCANS": "32570", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0592-0763097000-8f448818ae4aff81e9dd"}, "peaks": [[73.028, 53.0], [73.0355, 35.0], [78.957298, 64.0], [101.025398, 239.0], [125.028297, 69.0], [145.097305, 187.0], [161.0448, 197.0], [161.059692, 79.0], [170.090195, 54.0], [179.057602, 124.0], [179.063797, 55.0], [185.056198, 84.0], [185.083893, 113.0], [221.065598, 999.0], [263.076996, 34.0], [323.101105, 111.0], [383.118103, 364.0], [443.149994, 87.0], [527.156799, 237.0], [545.162476, 483.0], [558.276917, 98.0], [558.339783, 98.0], [596.150024, 101.0], [596.190613, 379.0], [612.375122, 153.0], [625.320374, 52.0], [656.331787, 159.0], [656.366028, 212.0], [656.39502, 530.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 649.529 Da; putative annotation: N/A; putative formula: C40H75NOS2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "810.575000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085555:DOM-20200511_neg_1:scan:3673", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354110", "EXTRACTSCAN": "32571", "SCANS": "32571", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-6902010100-0834309fef97cf6e66c9"}, "peaks": [[83.012604, 48.0], [85.028297, 42.0], [89.022903, 999.0], [95.012497, 65.0], [97.712196, 42.0], [101.022903, 752.0], [113.022797, 319.0], [119.033699, 323.0], [143.033997, 50.0], [165.808395, 42.0], [179.055099, 141.0], [192.525803, 41.0], [265.253693, 82.0], [313.063599, 56.0], [333.652588, 53.0], [336.292114, 244.0], [350.181396, 49.0], [380.313293, 65.0], [433.685791, 46.0], [445.843414, 53.0], [584.5047, 188.0], [745.903015, 56.0], [764.568604, 179.0], [789.438477, 66.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3.alpha.,4.beta.-Galactotriose (delta mass: 61.9953 Da; putative annotation: N/A; putative formula: H2N2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ117_neg_1:scan:1655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354111", "EXTRACTSCAN": "32572", "SCANS": "32572", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01b9-9530020000-ae9582456a1b90c616b4"}, "peaks": [[54.255402, 129.0], [54.894798, 112.0], [59.012901, 312.0], [69.033699, 128.0], [71.013, 142.0], [72.992104, 377.0], [73.028503, 346.0], [74.107803, 146.0], [79.956703, 128.0], [83.049599, 168.0], [85.028801, 137.0], [87.007698, 315.0], [90.013, 154.0], [96.959198, 752.0], [97.028801, 213.0], [99.007698, 171.0], [99.0439, 169.0], [109.064903, 200.0], [111.044098, 205.0], [121.065102, 186.0], [127.075798, 302.0], [158.480499, 135.0], [171.065796, 631.0], [174.859207, 174.0], [175.113693, 176.0], [177.091904, 164.0], [218.378998, 248.0], [218.404495, 999.0], [221.520004, 132.0], [269.122314, 147.0], [303.151611, 289.0], [381.625092, 130.0], [477.177307, 162.0], [477.887695, 137.0], [503.151886, 123.0], [515.000488, 142.0], [521.200317, 205.0], [565.161377, 794.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Ribitol - 30.0 eV (delta mass: 26.4388 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S005:scan:2756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354112", "EXTRACTSCAN": "32573", "SCANS": "32573", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ik9-0900000000-171ab3c1b8a993604320"}, "peaks": [[101.025002, 999.0], [113.025398, 178.0], [115.041603, 106.0], [119.037697, 600.0], [125.028503, 483.0], [131.035797, 189.0], [133.048904, 76.0], [143.037399, 178.0], [149.046997, 202.0], [155.042603, 267.0], [161.046402, 794.0], [162.055206, 253.0], [163.059494, 699.0], [163.080002, 130.0], [164.064499, 191.0], [173.054993, 87.0], [173.067596, 174.0], [177.042603, 380.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Quinolin-7-ol (delta mass: 185.1631 Da; putative annotation: N/A; putative formula: C8H19N5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "329.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:2043", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354113", "EXTRACTSCAN": "32574", "SCANS": "32574", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-1900000000-70e9d6e9e1a95b65190f"}, "peaks": [[59.013199, 45.0], [61.987701, 76.0], [66.034203, 28.0], [83.049797, 16.0], [84.044998, 17.0], [92.042603, 18.0], [97.066101, 14.0], [99.045303, 16.0], [99.925797, 15.0], [102.053497, 185.0], [112.528999, 11.0], [114.044296, 18.0], [116.051399, 28.0], [116.059898, 999.0], [116.068398, 27.0], [117.063103, 24.0], [126.040802, 63.0], [130.0728, 128.0], [141.051697, 11.0], [154.110596, 19.0], [169.122803, 15.0], [182.109207, 18.0], [197.121307, 26.0], [211.138702, 17.0], [253.190002, 15.0], [329.207306, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3-METHOXYTYROSINE (delta mass: 291.0467 Da; putative annotation: N/A; putative formula: C16H9N3OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "501.124000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091754:20200303_ENTACT_RP_mix508_neg_CE90:scan:5227", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354114", "EXTRACTSCAN": "32575", "SCANS": "32575", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000x-0900000000-b4166f0288be9f464b0a"}, "peaks": [[65.9981, 43.0], [77.039398, 246.0], [78.0429, 87.0], [81.034302, 25.0], [91.055199, 32.0], [93.034599, 85.0], [94.038002, 26.0], [121.029503, 151.0], [122.0327, 53.0], [122.0373, 79.0], [123.040604, 39.0], [134.024704, 999.0], [135.022095, 24.0], [135.028, 497.0], [135.044998, 35.0], [136.040497, 106.0], [137.043503, 54.0], [138.019699, 67.0], [139.022903, 25.0], [146.037292, 35.0], [147.045105, 36.0], [148.040298, 45.0], [149.024506, 62.0], [151.027405, 33.0], [151.076401, 77.0], [152.079803, 68.0], [162.019699, 168.0], [163.021805, 76.0], [163.0401, 36.0], [164.035095, 34.0], [164.048401, 97.0], [165.050903, 61.0], [176.0354, 218.0], [177.038605, 85.0], [177.043304, 57.0], [178.050705, 91.0], [179.022202, 59.0], [179.054306, 95.0], [181.033707, 26.0], [192.066803, 111.0], [193.025406, 630.0], [193.070007, 109.0], [194.029297, 336.0], [194.045593, 322.0], [195.049194, 246.0], [207.041107, 72.0], [208.044495, 49.0], [208.404007, 24.0], [209.020401, 155.0], [210.024002, 105.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Hydroxytryptophol (delta mass: 43.4283 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "219.500000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000086876:EP-ESIneg-S042:scan:12873", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354115", "EXTRACTSCAN": "32576", "SCANS": "32576", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ls-0910000000-29e35eb4d69c07dacbd0"}, "peaks": [[102.058601, 208.0], [117.0364, 60.0], [119.049896, 225.0], [131.038101, 999.0], [132.043503, 129.0], [144.042297, 167.0], [146.062897, 537.0], [147.046707, 151.0], [147.065994, 67.0], [176.074905, 183.0], [211.025208, 80.0], [215.134293, 122.0], [217.107407, 122.0], [218.091095, 245.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic Acid CollisionEnergy:102040 (delta mass: 660.4676 Da; putative annotation: N/A; putative formula: C33H64N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "853.503000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089983:220721_HG220720_2pa_neg:scan:8949", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354116", "EXTRACTSCAN": "32577", "SCANS": "32577", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-06si-4590000100-382d240d35e21c118e56"}, "peaks": [[69.611, 21.0], [71.012802, 93.0], [72.992104, 45.0], [75.007797, 213.0], [80.800102, 24.0], [85.028503, 199.0], [86.272697, 24.0], [87.007896, 46.0], [89.023598, 43.0], [92.221298, 116.0], [95.012901, 55.0], [95.270103, 24.0], [99.008102, 100.0], [103.002998, 84.0], [103.806999, 25.0], [110.768997, 22.0], [111.902802, 23.0], [112.122299, 22.0], [113.023697, 531.0], [115.002998, 39.0], [116.7211, 24.0], [117.0186, 81.0], [129.0186, 45.0], [131.517197, 24.0], [157.013794, 30.0], [173.266693, 25.0], [175.023605, 88.0], [182.130493, 28.0], [193.034302, 64.0], [249.060196, 121.0], [255.231598, 661.0], [255.250702, 20.0], [269.275909, 23.0], [281.246796, 999.0], [297.27771, 224.0], [505.294708, 32.0], [531.314392, 92.0], [547.34491, 31.0], [769.541382, 194.0], [785.571411, 65.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 328.1682 Da; putative annotation: N/A; putative formula: C21H28O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "493.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P32_NEG:scan:3841", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354117", "EXTRACTSCAN": "32578", "SCANS": "32578", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00bc-8300900000-e06b2b12dd18d57556aa"}, "peaks": [[53.733398, 88.0], [59.012501, 227.0], [68.997002, 116.0], [71.012497, 165.0], [71.080399, 90.0], [72.991898, 450.0], [75.0075, 311.0], [87.007401, 117.0], [99.0075, 120.0], [114.7351, 102.0], [125.023201, 157.0], [145.013596, 91.0], [153.0914, 112.0], [161.555298, 88.0], [165.050003, 85.0], [191.104706, 87.0], [294.248688, 93.0], [452.084198, 90.0], [471.253815, 89.0], [475.196991, 615.0], [493.210205, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"2-(4-oxo-1,2,3,5-tetrahydrocyclopenta[1,2-c]quinolin-5-yl)acetic acid CollisionEnergy:102040\"\" (delta mass: 18.011 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.093000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092080:23:scan:2057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354118", "EXTRACTSCAN": "32579", "SCANS": "32579", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0910000000-92efb00a8ad0e209de0b"}, "peaks": [[156.081406, 28.0], [168.081497, 319.0], [170.097107, 382.0], [180.081497, 177.0], [183.068405, 54.0], [196.076096, 17.0], [198.092194, 999.0], [216.102997, 11.0], [242.082397, 96.0], [260.093414, 156.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 116.0375 Da; putative annotation: N/A; putative formula: C7H4N2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "309.109000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_19:scan:616", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354119", "EXTRACTSCAN": "32580", "SCANS": "32580", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-7986000000-cf3bc8d80001bee8d9c1"}, "peaks": [[57.0336, 72.0], [59.013, 255.0], [64.4133, 52.0], [71.012802, 143.0], [72.354103, 56.0], [73.028397, 140.0], [78.958, 107.0], [80.964104, 131.0], [81.033302, 57.0], [85.028397, 253.0], [87.007599, 86.0], [97.028603, 119.0], [101.023102, 105.0], [109.028702, 60.0], [109.065102, 69.0], [111.044197, 81.0], [112.039497, 129.0], [113.023598, 160.0], [115.0392, 57.0], [122.060204, 120.0], [124.039597, 109.0], [125.034401, 54.0], [127.040001, 52.0], [135.080307, 112.0], [138.054596, 112.0], [140.070602, 76.0], [150.055206, 66.0], [156.065201, 65.0], [161.094696, 59.0], [162.091995, 66.0], [164.071106, 67.0], [166.085999, 63.0], [178.087708, 80.0], [178.120895, 59.0], [203.1064, 103.0], [204.1026, 58.0], [205.098404, 66.0], [219.9039, 131.0], [219.930603, 240.0], [221.128494, 189.0], [222.113205, 103.0], [247.1064, 150.0], [265.119507, 463.0], [265.148804, 83.0], [291.097687, 109.0], [291.131897, 63.0], [303.151611, 90.0], [309.063507, 107.0], [309.105499, 999.0], [309.141815, 181.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Perseitol (delta mass: 122.0734 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "333.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:836", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354120", "EXTRACTSCAN": "32581", "SCANS": "32581", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-9646000000-e36f59ff45d55c4885de"}, "peaks": [[57.033298, 89.0], [59.012901, 386.0], [69.033401, 94.0], [71.012703, 205.0], [72.991997, 294.0], [73.028397, 379.0], [75.007698, 349.0], [81.033302, 91.0], [83.048897, 97.0], [85.028503, 319.0], [87.007599, 184.0], [87.043999, 102.0], [89.023003, 101.0], [95.049103, 128.0], [97.028297, 159.0], [99.043999, 194.0], [101.023201, 181.0], [109.028397, 98.0], [109.064903, 95.0], [111.0439, 204.0], [113.0233, 164.0], [113.059799, 98.0], [115.038498, 175.0], [121.064903, 74.0], [123.044502, 101.0], [125.022903, 153.0], [125.059601, 135.0], [127.039001, 140.0], [129.054993, 72.0], [131.034302, 82.0], [137.059799, 88.0], [139.038895, 106.0], [139.0755, 99.0], [145.049698, 119.0], [153.055099, 77.0], [167.070908, 69.0], [202.123001, 138.0], [217.097794, 184.0], [224.631897, 121.0], [245.130798, 101.0], [246.113495, 169.0], [271.112091, 79.0], [287.112396, 186.0], [289.118408, 350.0], [290.10379, 333.0], [297.100189, 85.0], [315.105499, 169.0], [315.144897, 200.0], [333.113403, 999.0], [333.154999, 931.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 648.2115 Da; putative annotation: Maltotetraose; putative formula: C24H40O20)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1151.370000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2556:scan:4046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354121", "EXTRACTSCAN": "32582", "SCANS": "32582", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-1900000021-f2da759ac54bebbc4331"}, "peaks": [[323.099915, 20.0], [503.164612, 12.0], [545.179199, 78.0], [605.202515, 14.0], [647.200317, 28.0], [665.216675, 96.0], [707.222778, 64.0], [767.242493, 44.0], [767.277771, 18.0], [809.258911, 58.0], [827.263123, 195.0], [869.285889, 118.0], [911.286072, 17.0], [929.293274, 45.0], [989.313904, 172.0], [1031.328979, 75.0], [1031.370605, 12.0], [1073.323486, 18.0], [1073.361572, 43.0], [1091.349976, 49.0], [1107.281128, 19.0], [1151.088257, 38.0], [1151.142822, 25.0], [1151.320801, 25.0], [1151.378296, 999.0], [1151.484009, 107.0], [1151.580811, 25.0], [1151.662842, 44.0], [1151.742554, 69.0], [1151.779175, 35.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL BETA-D-GALACTOSIDE (delta mass: 264.1002 Da; putative annotation: N/A; putative formula: C15H20S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "457.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F8_neg_1:scan:2057", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354122", "EXTRACTSCAN": "32583", "SCANS": "32583", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-074i-7910100000-af57068b0f679ccf2b70"}, "peaks": [[57.033501, 397.0], [59.012901, 779.0], [69.0336, 279.0], [71.012703, 335.0], [72.992203, 938.0], [73.028503, 997.0], [75.007698, 593.0], [83.049202, 207.0], [85.028397, 423.0], [87.007797, 490.0], [95.049004, 290.0], [97.028801, 723.0], [97.0644, 197.0], [99.007599, 276.0], [99.043999, 405.0], [101.0233, 449.0], [107.049202, 251.0], [109.028503, 253.0], [111.008301, 287.0], [111.044197, 485.0], [113.023399, 514.0], [123.044197, 437.0], [123.080704, 237.0], [125.023399, 351.0], [125.0597, 345.0], [127.038902, 212.0], [135.044998, 200.0], [135.080597, 230.0], [137.059494, 382.0], [139.038803, 264.0], [139.0755, 237.0], [141.054993, 218.0], [151.075104, 234.0], [153.054504, 327.0], [163.075195, 330.0], [165.054993, 325.0], [167.071106, 211.0], [169.0504, 190.0], [175.075302, 283.0], [179.070694, 239.0], [187.075302, 222.0], [191.071304, 209.0], [193.087601, 220.0], [195.064606, 287.0], [220.285904, 430.0], [220.312897, 413.0], [221.081497, 194.0], [263.092804, 198.0], [287.127289, 220.0], [457.16861, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (1R,19R,20S)-19-ethenyl-18-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-17-oxa-3,13-diazapentacyclo[11.8.0.0\u02db,\u0105?.0?,?.0\u0105?,\u02db?]henicosa-2(10),4(9),5,7,15-pentaen-14-one (delta mass: 1122.4303 Da; putative annotation: N/A; putative formula: C70H62N2O12)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1619.620000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:G10_GG10_01_8346:scan:322", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354123", "EXTRACTSCAN": "32584", "SCANS": "32584", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0001910000-eb0ea0f47e89425032aa"}, "peaks": [[113.026398, 35.0], [119.033203, 19.0], [161.044693, 14.0], [255.1465, 12.0], [299.135712, 11.0], [317.143005, 58.0], [335.149597, 167.0], [336.155792, 17.0], [479.190186, 161.0], [480.194489, 36.0], [497.203613, 999.0], [498.207703, 145.0], [499.197601, 15.0], [539.21698, 217.0], [540.221619, 24.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 134.0369 Da; putative annotation: N/A; putative formula: C8H6O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "359.099000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092677:VIEQ140_neg_1:scan:1502", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354124", "EXTRACTSCAN": "32585", "SCANS": "32585", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9525000000-2fd7474b707ff95670d3"}, "peaks": [[57.033699, 239.0], [59.012798, 551.0], [71.012901, 200.0], [72.992104, 449.0], [73.028603, 229.0], [75.007797, 288.0], [78.917702, 198.0], [79.956398, 344.0], [80.964203, 459.0], [83.0495, 195.0], [85.028503, 319.0], [87.007797, 510.0], [87.044296, 202.0], [95.049103, 294.0], [96.959099, 238.0], [97.028297, 205.0], [97.065201, 211.0], [99.044403, 196.0], [101.023804, 218.0], [111.0084, 190.0], [111.044197, 171.0], [113.023598, 193.0], [113.059998, 162.0], [123.044403, 148.0], [125.023598, 161.0], [125.059998, 191.0], [137.096695, 154.0], [139.076096, 240.0], [141.055099, 163.0], [149.0961, 190.0], [151.039505, 147.0], [151.113693, 154.0], [163.076706, 172.0], [165.091705, 203.0], [165.128204, 229.0], [181.086807, 146.0], [191.107101, 198.0], [209.117706, 311.0], [209.156403, 153.0], [220.303894, 551.0], [235.132797, 156.0], [297.096985, 272.0], [297.134796, 274.0], [315.091003, 248.0], [315.144989, 189.0], [323.11441, 192.0], [341.085785, 297.0], [341.127014, 217.0], [359.087006, 999.0], [359.138489, 953.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 390.1686 Da; putative annotation: N/A; putative formula: C14H26N6O5S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_1:scan:4139", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354125", "EXTRACTSCAN": "32586", "SCANS": "32586", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00w9-9320000000-00176a4a7daf4db3706e"}, "peaks": [[53.6553, 123.0], [55.0177, 167.0], [59.013, 177.0], [63.4772, 130.0], [65.395699, 120.0], [71.012802, 169.0], [72.991997, 180.0], [73.028603, 999.0], [75.007698, 178.0], [78.958199, 818.0], [79.956299, 642.0], [80.964203, 897.0], [85.028702, 172.0], [87.0075, 215.0], [87.044098, 213.0], [95.012802, 144.0], [95.048698, 153.0], [96.968697, 146.0], [97.028198, 190.0], [98.000504, 150.0], [99.007698, 272.0], [99.044197, 199.0], [101.023201, 167.0], [111.044197, 250.0], [113.023102, 151.0], [113.059601, 132.0], [123.044197, 145.0], [137.059799, 124.0], [141.053604, 147.0], [145.050003, 121.0], [149.060394, 203.0], [153.055298, 124.0], [159.081894, 125.0], [160.840698, 139.0], [165.054001, 142.0], [165.091599, 126.0], [167.069901, 159.0], [181.087601, 133.0], [203.105896, 163.0], [218.529099, 713.0], [218.556, 578.0], [232.083099, 110.0], [303.1586, 271.0], [447.201111, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Digalacturonic acid (delta mass: 44.1505 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "413.218000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T42_Final:scan:11472", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354126", "EXTRACTSCAN": "32587", "SCANS": "32587", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9210200000-1e1fa53898c1ea6746f7"}, "peaks": [[54.398701, 104.0], [55.882801, 102.0], [57.534199, 111.0], [59.013199, 374.0], [59.080898, 107.0], [59.5084, 114.0], [61.145401, 128.0], [61.987701, 256.0], [63.493599, 106.0], [65.526703, 115.0], [65.956497, 117.0], [67.414902, 107.0], [71.013298, 491.0], [73.028999, 280.0], [73.417397, 158.0], [83.013496, 112.0], [83.218697, 118.0], [83.418297, 110.0], [84.774101, 109.0], [85.029198, 215.0], [89.024101, 274.0], [91.736702, 130.0], [93.295799, 150.0], [98.014801, 129.0], [99.008904, 148.0], [101.024399, 526.0], [113.024498, 413.0], [116.485603, 129.0], [124.401497, 121.0], [131.155594, 118.0], [235.1698, 232.0], [238.089096, 142.0], [247.471405, 137.0], [286.874115, 139.0], [316.104309, 131.0], [413.218597, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of LACTULOSE (delta mass: 284.1059 Da; putative annotation: N/A; putative formula: C18H20O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "625.215000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_10:scan:3157", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354127", "EXTRACTSCAN": "32588", "SCANS": "32588", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-010r-8910000000-130b666d0bca4a13df81"}, "peaks": [[59.012798, 265.0], [71.012802, 211.0], [72.992104, 274.0], [73.028397, 999.0], [75.008102, 193.0], [78.957802, 298.0], [79.956596, 578.0], [80.964302, 996.0], [81.033203, 238.0], [83.012703, 179.0], [85.028198, 234.0], [87.007599, 322.0], [87.044403, 220.0], [97.028397, 220.0], [99.0075, 362.0], [99.044296, 167.0], [99.924896, 209.0], [101.023201, 239.0], [107.0495, 195.0], [109.028397, 307.0], [109.064796, 159.0], [111.007896, 224.0], [111.043999, 165.0], [113.0233, 307.0], [113.059402, 160.0], [115.919403, 262.0], [116.927597, 639.0], [121.064903, 158.0], [123.043999, 374.0], [125.023399, 278.0], [125.059799, 211.0], [127.039101, 157.0], [135.081207, 186.0], [137.059906, 208.0], [139.039093, 240.0], [141.054306, 158.0], [147.044998, 221.0], [149.060104, 180.0], [160.8414, 300.0], [163.0755, 253.0], [165.054993, 199.0], [177.090897, 172.0], [179.070801, 190.0], [189.054398, 176.0], [209.0811, 156.0], [219.102905, 171.0], [219.367905, 611.0], [283.095886, 172.0], [303.158508, 156.0], [625.188782, 524.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 238.1009 Da; putative annotation: N/A; putative formula: C9H14N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "595.205000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_16:scan:3214", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354128", "EXTRACTSCAN": "32589", "SCANS": "32589", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ea-9810010000-bb0376a84c7ae1fa9ec8"}, "peaks": [[55.018002, 216.0], [59.012901, 331.0], [71.012901, 199.0], [72.992203, 248.0], [73.028503, 999.0], [75.007896, 309.0], [78.958099, 269.0], [79.956398, 461.0], [80.964203, 971.0], [81.033897, 158.0], [83.012703, 152.0], [85.028503, 233.0], [87.007896, 246.0], [87.044197, 193.0], [95.0494, 200.0], [97.028702, 272.0], [99.007896, 385.0], [99.043999, 217.0], [101.023804, 290.0], [107.048897, 166.0], [109.028801, 217.0], [109.065002, 195.0], [111.008003, 218.0], [111.044197, 192.0], [113.023697, 302.0], [113.060303, 198.0], [115.919899, 180.0], [116.927696, 452.0], [123.044601, 290.0], [125.024002, 310.0], [125.0606, 188.0], [126.904404, 211.0], [129.018799, 179.0], [137.059998, 229.0], [139.039505, 254.0], [149.060593, 233.0], [151.039505, 199.0], [153.054596, 160.0], [159.081207, 158.0], [160.841705, 189.0], [163.076508, 267.0], [165.055603, 150.0], [179.071396, 167.0], [191.070602, 175.0], [218.560104, 356.0], [218.587204, 509.0], [255.102707, 154.0], [551.215576, 166.0], [563.200684, 171.0], [595.231018, 613.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Khelloside (delta mass: 158.224 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "565.322000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083611:rime5941_180710_neg_59_st2a_Amb_6h_5ul_ddms2:scan:3842", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354129", "EXTRACTSCAN": "32590", "SCANS": "32590", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4r-9421000000-ed2d0427c81a19077c4a"}, "peaks": [[50.3386, 106.0], [53.819698, 101.0], [55.854099, 107.0], [56.4198, 105.0], [59.012699, 999.0], [62.911499, 108.0], [64.550797, 117.0], [68.758598, 108.0], [71.012604, 745.0], [71.0662, 119.0], [73.028198, 124.0], [85.028297, 231.0], [87.007599, 190.0], [89.023201, 476.0], [90.609497, 110.0], [97.0644, 130.0], [99.467796, 128.0], [101.023201, 544.0], [104.467003, 112.0], [106.531403, 127.0], [109.575798, 110.0], [113.023201, 354.0], [119.033798, 234.0], [132.757294, 108.0], [157.212097, 131.0], [172.216797, 116.0], [183.658295, 119.0], [216.022598, 170.0], [216.810104, 113.0], [231.830505, 128.0], [244.632401, 115.0], [247.183395, 124.0], [260.385498, 111.0], [275.447815, 134.0], [280.591705, 113.0], [284.24231, 137.0], [357.12381, 135.0], [357.263794, 537.0], [398.515198, 129.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 886.4776 Da; putative annotation: N/A; putative formula: C47H66N8O7S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1047.520000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080555:E4_RE4_01_8490:scan:362", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354130", "EXTRACTSCAN": "32591", "SCANS": "32591", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ot-6900001010-955a1436d58b3de2619a"}, "peaks": [[71.013603, 79.0], [83.014397, 95.0], [85.030899, 92.0], [88.8255, 20.0], [89.023102, 28.0], [95.015099, 185.0], [101.025101, 149.0], [113.024597, 525.0], [119.037399, 257.0], [124.991302, 98.0], [139.006195, 471.0], [141.093796, 26.0], [159.040497, 38.0], [161.048004, 176.0], [179.054901, 328.0], [180.069305, 29.0], [183.778198, 17.0], [213.039597, 43.0], [275.084106, 44.0], [283.057098, 52.0], [297.038086, 33.0], [412.857788, 37.0], [487.487305, 17.0], [529.473328, 40.0], [548.377502, 103.0], [561.14032, 32.0], [571.359619, 33.0], [591.340576, 21.0], [601.378418, 46.0], [616.387878, 46.0], [634.20697, 24.0], [687.382629, 80.0], [687.433472, 70.0], [736.883484, 39.0], [762.425171, 22.0], [763.420776, 65.0], [823.45752, 158.0], [824.510498, 18.0], [825.272705, 23.0], [855.455688, 23.0], [865.818909, 18.0], [867.441711, 81.0], [868.418518, 41.0], [922.052002, 51.0], [937.731628, 34.0], [1045.466187, 33.0], [1046.796021, 24.0], [1047.512451, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,3-(2,3-Dihydroxypropyl)diindole (delta mass: 30.0162 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "335.146000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081879:F0060113:scan:131", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354131", "EXTRACTSCAN": "32592", "SCANS": "32592", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0490000000-05dcf36d23f2852fd13f"}, "peaks": [[131.4767, 22.0], [131.483994, 14.0], [131.490601, 28.0], [131.502701, 13.0], [155.082504, 19.0], [173.092896, 489.0], [198.704102, 14.0], [211.001099, 19.0], [215.103302, 38.0], [245.1138, 999.0], [257.1138, 20.0], [269.113495, 12.0], [275.12439, 46.0], [287.124298, 197.0], [317.134705, 37.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 83.0372 Da; putative annotation: N/A; putative formula: C4H5NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "260.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089206:Cheterostraphus_MS2_neg:scan:1031", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354132", "EXTRACTSCAN": "32593", "SCANS": "32593", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ei-9730000000-0da0c095ee36a7c7d774"}, "peaks": [[58.005402, 71.0], [59.013199, 609.0], [70.029297, 179.0], [71.013298, 856.0], [72.992599, 120.0], [82.029404, 70.0], [84.0215, 169.0], [85.029297, 234.0], [87.0084, 626.0], [89.024101, 100.0], [90.971199, 162.0], [92.042603, 242.0], [96.045303, 102.0], [98.061096, 630.0], [99.008797, 127.0], [103.917503, 170.0], [104.1698, 75.0], [108.040199, 274.0], [110.052696, 85.0], [114.007896, 227.0], [118.950996, 95.0], [122.045197, 108.0], [130.0728, 999.0], [138.041901, 672.0], [140.057404, 199.0], [146.947495, 114.0], [170.034607, 138.0], [173.962708, 100.0], [180.056198, 112.0], [194.352295, 69.0], [221.837402, 374.0], [223.834595, 285.0], [230.030502, 345.0], [232.046494, 203.0], [235.444397, 75.0], [242.062195, 116.0], [260.047485, 172.0], [260.077209, 287.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 230.1675 Da; putative annotation: N/A; putative formula: C9H22N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "423.203000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg2_031920_061:scan:3517", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354133", "EXTRACTSCAN": "32594", "SCANS": "32594", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9810000000-09ced3100714a811ac95"}, "peaks": [[57.033298, 575.0], [59.0126, 999.0], [69.033501, 151.0], [71.048798, 211.0], [72.9916, 381.0], [73.028099, 766.0], [83.048897, 214.0], [85.027802, 276.0], [87.007301, 522.0], [87.043701, 274.0], [95.0485, 211.0], [96.959, 144.0], [97.028, 198.0], [97.064201, 194.0], [99.0075, 182.0], [99.043503, 341.0], [107.048897, 139.0], [109.063698, 224.0], [111.006699, 162.0], [111.043701, 287.0], [111.080101, 161.0], [113.021797, 240.0], [113.059097, 191.0], [115.038101, 163.0], [116.926399, 138.0], [121.064499, 173.0], [123.0439, 158.0], [123.079498, 308.0], [125.058601, 266.0], [127.0383, 185.0], [127.0737, 157.0], [135.079498, 222.0], [137.059097, 171.0], [137.095001, 210.0], [139.074295, 160.0], [149.094803, 151.0], [151.075104, 219.0], [151.111298, 158.0], [153.054398, 171.0], [161.094604, 138.0], [163.074905, 149.0], [165.089905, 152.0], [175.111298, 199.0], [189.126801, 158.0], [191.106598, 174.0], [201.127808, 145.0], [215.143494, 165.0], [217.119904, 145.0], [229.159302, 152.0], [259.16861, 214.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Saccharic acid 1,4-lactone (delta mass: 214.1363 Da; putative annotation: N/A; putative formula: C8H18N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.156000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS8122:mtab_DevilsHoleParsons_102219_60:scan:2961", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354134", "EXTRACTSCAN": "32595", "SCANS": "32595", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9530000000-66b9bdc05a61906b027e"}, "peaks": [[57.034199, 730.0], [59.0135, 999.0], [69.034401, 200.0], [71.013802, 306.0], [71.050003, 267.0], [72.992996, 255.0], [73.029198, 557.0], [79.9571, 202.0], [80.965103, 275.0], [83.050003, 215.0], [85.029297, 377.0], [87.0084, 408.0], [87.045197, 177.0], [95.050201, 240.0], [96.959801, 265.0], [97.029198, 289.0], [97.066002, 303.0], [99.009003, 268.0], [99.044998, 341.0], [109.029404, 164.0], [109.065804, 165.0], [111.044701, 357.0], [113.0242, 258.0], [121.0662, 183.0], [123.044998, 157.0], [123.081497, 198.0], [125.060699, 250.0], [126.905197, 196.0], [135.080994, 167.0], [137.061096, 268.0], [137.097107, 281.0], [139.076202, 233.0], [149.061005, 194.0], [149.096893, 175.0], [151.076797, 199.0], [175.075302, 217.0], [189.091599, 183.0], [203.108994, 178.0], [215.109299, 199.0], [229.123093, 186.0], [229.159302, 248.0], [231.139893, 151.0], [255.176605, 264.0], [257.155609, 153.0], [273.153198, 165.0], [273.186615, 351.0], [299.165192, 220.0], [299.203003, 188.0], [317.17691, 319.0], [405.155609, 164.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-GULONIC ACID GAMA-LACTONE (delta mass: 128.0473 Da; putative annotation: 5-Methoxy-5-oxopentanoic acid; putative formula: C6H8O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "323.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P4_B7:scan:83", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354135", "EXTRACTSCAN": "32596", "SCANS": "32596", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0aor-6930000000-ceb6348da773ae3dd841"}, "peaks": [[57.034, 39.0], [59.013199, 972.0], [61.0289, 147.0], [71.013298, 99.0], [72.992798, 62.0], [73.029099, 45.0], [75.0084, 102.0], [78.958702, 128.0], [80.964996, 40.0], [83.013496, 181.0], [85.029297, 99.0], [87.008499, 222.0], [89.024002, 173.0], [96.969597, 36.0], [97.0298, 57.0], [99.008499, 90.0], [99.045303, 82.0], [101.0242, 137.0], [103.040298, 75.0], [109.0298, 42.0], [111.008797, 263.0], [112.988297, 71.0], [113.024597, 148.0], [115.040604, 31.0], [119.034698, 31.0], [125.025002, 38.0], [127.040001, 107.0], [129.019394, 417.0], [131.0354, 85.0], [131.071594, 151.0], [136.988495, 70.0], [139.040497, 32.0], [143.034897, 109.0], [143.071304, 173.0], [145.051193, 68.0], [155.036301, 59.0], [157.014206, 388.0], [161.081802, 175.0], [173.046097, 61.0], [173.082306, 44.0], [175.097595, 234.0], [187.098602, 80.0], [199.024902, 585.0], [219.050995, 999.0], [243.052399, 60.0], [245.067795, 36.0], [261.060913, 106.0], [277.093506, 45.0], [323.080811, 37.0], [323.125214, 90.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Tapentadol-.beta.-D-glucuronide (delta mass: 70.0072 Da; putative annotation: N/A; putative formula: C2H3N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "466.210000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000082971:Urine19_Top10_NEG:scan:1558", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354136", "EXTRACTSCAN": "32597", "SCANS": "32597", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-8910200000-bd872b93777d15d1a5ad"}, "peaks": [[71.012604, 142.0], [71.0131, 245.0], [71.013702, 322.0], [71.014297, 250.0], [71.014801, 141.0], [75.007202, 145.0], [75.007797, 281.0], [75.0084, 417.0], [75.009003, 389.0], [75.009697, 241.0], [85.027901, 230.0], [85.028702, 440.0], [85.029404, 637.0], [85.030197, 565.0], [85.030899, 344.0], [85.0317, 138.0], [87.008598, 159.0], [87.0093, 144.0], [93.033096, 161.0], [93.033897, 266.0], [93.034798, 293.0], [93.035599, 199.0], [95.013199, 137.0], [95.014099, 164.0], [99.0084, 192.0], [99.0093, 204.0], [99.010201, 138.0], [113.022102, 385.0], [113.023201, 712.0], [113.0243, 999.0], [113.025497, 849.0], [113.026604, 510.0], [113.027802, 197.0], [121.026604, 273.0], [121.027901, 570.0], [121.029099, 884.0], [121.030403, 882.0], [121.0317, 565.0], [121.032898, 269.0], [275.146515, 150.0], [275.150909, 246.0], [275.155212, 262.0], [275.159485, 172.0], [290.175415, 195.0], [290.180115, 176.0], [466.234314, 242.0], [466.243896, 434.0], [466.253387, 599.0], [466.263, 502.0], [466.272614, 299.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3'-Galactosyllactose (delta mass: 764.4299 Da; putative annotation: N/A; putative formula: C49H56N4O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "1267.590000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000080500:A8_GA8_01_3023:scan:340", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354137", "EXTRACTSCAN": "32598", "SCANS": "32598", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-024i-3961000000-acd1530352b495b8e58c"}, "peaks": [[75.476402, 90.0], [83.832298, 85.0], [85.1922, 35.0], [89.024002, 266.0], [99.008003, 117.0], [99.044098, 373.0], [100.8946, 29.0], [101.022598, 397.0], [111.043503, 113.0], [113.022598, 298.0], [119.028603, 96.0], [125.023697, 208.0], [128.048904, 100.0], [131.034698, 120.0], [134.681, 96.0], [143.063202, 101.0], [149.042999, 100.0], [161.042404, 625.0], [179.054199, 684.0], [203.050705, 102.0], [221.069901, 122.0], [263.0755, 59.0], [280.988892, 98.0], [305.079315, 103.0], [323.084015, 73.0], [341.116394, 36.0], [383.127991, 199.0], [407.135193, 57.0], [485.148407, 142.0], [569.893127, 32.0], [653.393982, 74.0], [735.439575, 45.0], [815.418396, 63.0], [817.399414, 104.0], [897.565002, 50.0], [1041.485962, 84.0], [1059.520386, 28.0], [1060.55542, 35.0], [1113.953613, 32.0], [1121.527832, 111.0], [1203.610352, 57.0], [1221.601685, 999.0], [1222.589111, 580.0], [1223.59314, 120.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 254.116 Da; putative annotation: N/A; putative formula: C6H18N6O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_2:scan:1126", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354138", "EXTRACTSCAN": "32599", "SCANS": "32599", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9701100000-38deb8a09bfdbf418ba3"}, "peaks": [[57.033501, 183.0], [59.012901, 589.0], [69.033401, 197.0], [71.012901, 867.0], [72.992203, 516.0], [73.028603, 418.0], [75.007698, 477.0], [81.033501, 131.0], [83.049004, 159.0], [85.028503, 483.0], [87.007698, 343.0], [87.0439, 137.0], [89.023499, 110.0], [95.048897, 139.0], [97.028397, 405.0], [99.007599, 134.0], [99.044098, 374.0], [101.023201, 257.0], [107.048798, 110.0], [109.028397, 156.0], [111.0438, 285.0], [113.023003, 312.0], [115.038902, 605.0], [121.064796, 112.0], [123.0439, 236.0], [123.0802, 117.0], [125.023399, 143.0], [125.059799, 342.0], [127.0392, 164.0], [129.018707, 122.0], [133.064896, 170.0], [135.043503, 133.0], [137.059998, 177.0], [139.039001, 113.0], [139.075302, 122.0], [141.055496, 116.0], [149.059998, 143.0], [151.039001, 129.0], [151.075607, 320.0], [153.055496, 130.0], [163.076202, 165.0], [225.710205, 123.0], [271.118896, 165.0], [305.141602, 138.0], [323.148987, 128.0], [373.145905, 125.0], [381.160004, 196.0], [385.147614, 233.0], [417.122894, 212.0], [417.185486, 999.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 66.0179 Da; putative annotation: N/A; putative formula: C3H2N2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.063000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL31_M10_S1_W1:scan:717", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354139", "EXTRACTSCAN": "32600", "SCANS": "32600", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-3910000000-3857b2fced815c3f8a03"}, "peaks": [[58.030399, 98.0], [59.015598, 428.0], [66.035698, 35.0], [71.024803, 162.0], [80.963699, 77.0], [82.9674, 39.0], [83.015701, 156.0], [83.033897, 117.0], [85.029297, 158.0], [87.010498, 40.0], [94.030998, 62.0], [98.0121, 42.0], [98.025803, 466.0], [110.008301, 202.0], [111.017601, 248.0], [123.008598, 190.0], [124.041199, 143.0], [125.019798, 144.0], [130.109497, 98.0], [139.086197, 101.0], [166.105606, 441.0], [167.036606, 959.0], [167.082306, 775.0], [168.085495, 999.0], [191.104996, 178.0], [209.111099, 433.0], [227.050293, 129.0], [227.123993, 290.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 182.0739 Da; putative annotation: N/A; putative formula: C6H10N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_neg_20:scan:1889", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354140", "EXTRACTSCAN": "32601", "SCANS": "32601", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00ri-9830010000-b35c7049a5c2a0d615d8"}, "peaks": [[57.033501, 182.0], [59.012901, 393.0], [71.013, 191.0], [72.992104, 224.0], [73.028397, 551.0], [75.007698, 256.0], [78.958199, 189.0], [79.956398, 281.0], [80.964104, 518.0], [83.012703, 147.0], [85.028503, 159.0], [87.007797, 349.0], [95.0495, 148.0], [96.968697, 134.0], [97.028702, 262.0], [99.007599, 243.0], [99.044296, 151.0], [101.023598, 145.0], [107.049202, 171.0], [109.028603, 163.0], [109.065201, 161.0], [111.008003, 270.0], [111.044296, 251.0], [113.023399, 217.0], [116.927299, 186.0], [121.064796, 190.0], [123.044403, 303.0], [125.023399, 233.0], [129.017899, 134.0], [135.044601, 161.0], [139.038803, 167.0], [149.060196, 137.0], [151.039597, 169.0], [151.076202, 157.0], [165.055206, 208.0], [173.059906, 133.0], [177.054092, 134.0], [187.075897, 134.0], [191.072205, 170.0], [199.075806, 136.0], [199.112, 134.0], [201.091904, 160.0], [203.071304, 146.0], [218.655396, 999.0], [227.1064, 133.0], [245.1194, 136.0], [255.1017, 140.0], [303.138, 137.0], [495.157806, 138.0], [539.160828, 786.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of PSICOSE (delta mass: 288.0195 Da; putative annotation: N/A; putative formula: C6H15N2O5P3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "467.076000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092247:Spool_MS2_NEG:scan:2835", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354141", "EXTRACTSCAN": "32602", "SCANS": "32602", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9700000000-e86dba9087972787fef5"}, "peaks": [[54.613899, 53.0], [57.0345, 81.0], [59.013901, 237.0], [69.034798, 54.0], [71.013901, 465.0], [79.125298, 58.0], [81.725304, 53.0], [85.029602, 355.0], [89.024399, 148.0], [95.013802, 179.0], [101.024498, 63.0], [110.996002, 48.0], [113.024498, 999.0], [119.034401, 66.0], [161.045898, 138.0], [216.974197, 79.0], [287.887207, 63.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 6-fluoro-1H-indazole-3-carboxylate (delta mass: 345.2146 Da; putative annotation: N/A; putative formula: C17H31NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "538.256000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081118:Beer_multibeers_3_T10_NEG:scan:1375", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354142", "EXTRACTSCAN": "32603", "SCANS": "32603", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-0900000000-b2acf60771eb30e5233a"}, "peaks": [[133.026901, 184.0], [133.028305, 306.0], [133.0298, 339.0], [133.031296, 226.0], [133.0327, 110.0], [134.032196, 77.0], [134.0336, 295.0], [134.035095, 632.0], [134.036606, 994.0], [134.038101, 999.0], [134.039505, 638.0], [134.041, 301.0], [134.042496, 78.0], [135.041702, 270.0], [135.043198, 553.0], [135.044693, 853.0], [135.046097, 843.0], [135.047607, 536.0], [135.049103, 250.0], [149.056107, 152.0], [149.057907, 370.0], [149.059601, 608.0], [149.061295, 674.0], [149.063004, 464.0], [149.064804, 248.0], [149.066498, 74.0], [161.022507, 110.0], [161.024399, 126.0], [161.026306, 104.0], [161.057297, 73.0], [161.059296, 112.0], [161.061203, 120.0], [161.063202, 89.0], [170.470505, 73.0], [175.037292, 104.0], [175.039505, 144.0], [175.041702, 138.0], [175.0439, 92.0], [239.077393, 77.0], [254.399506, 78.0], [324.306, 75.0], [388.178802, 124.0], [388.186096, 155.0], [388.193298, 140.0], [388.200592, 91.0], [428.917999, 87.0], [428.926392, 79.0], [433.820709, 77.0], [433.829193, 83.0], [487.583496, 82.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 754.4895 Da; putative annotation: N/A; putative formula: C43H62N8O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "933.546000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093033:Sample15_1332_Pellet_500MLNEG:scan:4730", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354143", "EXTRACTSCAN": "32604", "SCANS": "32604", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udi-6793100000-337af0b47c0e1d685110"}, "peaks": [[71.012802, 285.0], [81.033302, 81.0], [83.049301, 231.0], [87.007896, 64.0], [87.9776, 67.0], [89.023499, 404.0], [97.0289, 77.0], [101.023399, 416.0], [102.771896, 61.0], [113.023399, 130.0], [119.034401, 103.0], [125.023697, 127.0], [125.096497, 151.0], [129.201797, 63.0], [161.044495, 89.0], [179.055099, 127.0], [219.175095, 134.0], [235.082306, 156.0], [253.217499, 999.0], [253.245499, 118.0], [263.165985, 146.0], [288.014496, 60.0], [397.135895, 599.0], [401.613098, 62.0], [415.14151, 145.0], [434.1362, 75.0], [607.034302, 63.0], [738.278076, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of .alpha.,.beta.-glucooctanoic .gamma.-lactone (delta mass: 174.1407 Da; putative annotation: N/A; putative formula: C13H18)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "411.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081022:Urine_87_Top10_NEG:scan:1474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354144", "EXTRACTSCAN": "32605", "SCANS": "32605", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-9200700000-0148dda7cb61e8ba8a95"}, "peaks": [[57.033501, 66.0], [57.033901, 89.0], [57.034302, 71.0], [71.012497, 111.0], [71.013, 189.0], [71.013603, 244.0], [71.014198, 187.0], [71.014702, 107.0], [72.992104, 66.0], [72.992699, 95.0], [72.993301, 82.0], [72.993896, 49.0], [75.006599, 58.0], [75.007202, 173.0], [75.007797, 327.0], [75.008499, 477.0], [75.009102, 435.0], [75.009697, 267.0], [75.0103, 110.0], [85.028, 139.0], [85.028702, 248.0], [85.029404, 337.0], [85.030197, 276.0], [85.030899, 163.0], [85.0317, 57.0], [87.008499, 59.0], [87.0093, 54.0], [95.014099, 60.0], [96.959999, 57.0], [96.960899, 53.0], [99.008301, 54.0], [99.0093, 55.0], [113.022202, 112.0], [113.0233, 207.0], [113.024498, 292.0], [113.025597, 250.0], [113.026703, 150.0], [113.027901, 57.0], [191.143799, 54.0], [191.146301, 47.0], [235.131805, 79.0], [235.135193, 95.0], [235.138702, 66.0], [411.178101, 133.0], [411.186005, 421.0], [411.193909, 742.0], [411.201904, 999.0], [411.209808, 812.0], [411.217712, 482.0], [411.225586, 176.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Phenanthridin-6-ol (delta mass: 235.0552 Da; putative annotation: N/A; putative formula: C15H10NP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.116000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:B4_Hilic_neg:scan:1913", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354145", "EXTRACTSCAN": "32606", "SCANS": "32606", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-0900000000-464e2564bcf70f761d34"}, "peaks": [[61.984699, 76.0], [95.025002, 94.0], [116.031097, 104.0], [135.030807, 56.0], [142.010406, 173.0], [147.030106, 176.0], [154.950104, 301.0], [157.055405, 242.0], [165.075104, 248.0], [166.054306, 809.0], [167.055603, 999.0], [172.054703, 127.0], [176.041794, 64.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Hydroxy-2-(naphthalen-2-yl)acetamide (delta mass: 46.0062 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "246.078000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089449:VG34-3_neg:scan:8607", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354146", "EXTRACTSCAN": "32607", "SCANS": "32607", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01qa-2900000000-56df3ab4bf02b85a3e39"}, "peaks": [[91.054001, 35.0], [98.024696, 515.0], [103.057503, 52.0], [111.032799, 714.0], [115.056, 24.0], [116.050499, 16.0], [119.044296, 48.0], [133.023804, 25.0], [141.071594, 134.0], [154.065002, 18.0], [156.081696, 195.0], [157.068298, 100.0], [174.090805, 39.0], [182.061401, 79.0], [183.488297, 20.0], [184.075302, 999.0], [202.087402, 137.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 57.8439 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "248.900000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088823:DOM_Interlab-LCMS_Lab7_A5M_NEG_MS2_rep3:scan:212", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354147", "EXTRACTSCAN": "32608", "SCANS": "32608", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001r-3910000000-aea11259e01c4897b315"}, "peaks": [[57.0331, 45.0], [59.012501, 70.0], [68.993896, 24.0], [69.032997, 25.0], [71.012398, 127.0], [72.991699, 24.0], [73.028, 92.0], [75.007202, 49.0], [80.963799, 35.0], [81.032898, 27.0], [83.012199, 39.0], [85.028099, 158.0], [87.007301, 355.0], [87.043701, 45.0], [89.022903, 24.0], [97.028, 60.0], [99.007301, 51.0], [99.0438, 24.0], [101.023102, 187.0], [109.028198, 32.0], [111.007301, 132.0], [111.0438, 38.0], [112.9842, 202.0], [113.023003, 50.0], [123.043602, 28.0], [125.022903, 34.0], [127.0383, 33.0], [129.018204, 400.0], [133.013596, 34.0], [136.908997, 33.0], [139.0392, 59.0], [143.034103, 93.0], [152.916702, 123.0], [152.994293, 31.0], [154.973206, 72.0], [157.049301, 46.0], [168.888901, 27.0], [180.911407, 999.0], [180.926697, 28.0], [189.039505, 49.0], [191.055603, 145.0], [198.922501, 111.0], [202.917801, 40.0], [205.029297, 25.0], [220.904602, 24.0], [248.899506, 122.0], [248.938705, 30.0], [249.019196, 29.0], [249.059601, 112.0], [249.0979, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Galactonic acid (delta mass: 172.0891 Da; putative annotation: N/A; putative formula: C12H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2062", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354148", "EXTRACTSCAN": "32609", "SCANS": "32609", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-014i-6689000000-3fc1b7f706fba88e88df"}, "peaks": [[57.0336, 124.0], [59.012798, 211.0], [72.992104, 212.0], [73.028397, 247.0], [75.007797, 73.0], [85.028297, 88.0], [87.007698, 143.0], [87.0439, 80.0], [95.049202, 80.0], [97.028503, 119.0], [99.044098, 78.0], [111.044296, 84.0], [123.0438, 104.0], [127.038902, 96.0], [137.060303, 93.0], [149.059906, 85.0], [151.075607, 73.0], [159.080597, 78.0], [161.059998, 78.0], [161.096802, 86.0], [175.075607, 92.0], [175.111801, 87.0], [177.0914, 100.0], [179.070496, 77.0], [185.096893, 76.0], [187.075897, 79.0], [189.091003, 103.0], [203.107697, 211.0], [219.102295, 120.0], [219.306198, 280.0], [219.332504, 94.0], [229.086899, 78.0], [229.123306, 103.0], [235.133606, 76.0], [247.097305, 137.0], [247.132904, 125.0], [249.112503, 76.0], [261.115692, 86.0], [261.149689, 107.0], [263.129486, 103.0], [273.114288, 104.0], [291.122314, 185.0], [305.138794, 99.0], [321.133911, 94.0], [323.150787, 141.0], [335.114105, 131.0], [349.127686, 79.0], [367.103699, 114.0], [367.139008, 999.0], [367.179596, 229.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-XYLOSE (delta mass: 27.9951 Da; putative annotation: N/A; putative formula: CO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "177.041000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:D32_NEG:scan:2398", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354149", "EXTRACTSCAN": "32610", "SCANS": "32610", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-9200000000-b6d596100ac58cc20069"}, "peaks": [[50.5947, 92.0], [50.9352, 119.0], [55.303799, 116.0], [57.0555, 92.0], [71.013298, 801.0], [82.042603, 87.0], [85.0289, 485.0], [87.008202, 999.0], [89.023804, 167.0], [99.008102, 703.0], [113.023399, 298.0], [113.502098, 100.0], [117.0187, 115.0], [123.213402, 94.0], [129.018295, 122.0], [131.034103, 103.0], [160.026505, 145.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 148.0892 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "281.140000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S08_neg_1:scan:1291", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354150", "EXTRACTSCAN": "32611", "SCANS": "32611", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0089-9880000000-bc720c71fa1ce5314963"}, "peaks": [[57.033699, 232.0], [59.012901, 138.0], [71.012901, 444.0], [71.049301, 55.0], [72.992203, 59.0], [73.028503, 999.0], [75.007698, 85.0], [85.028503, 116.0], [87.007797, 77.0], [95.049103, 63.0], [96.959099, 113.0], [97.064796, 70.0], [99.044403, 142.0], [107.0495, 66.0], [109.028702, 75.0], [109.065002, 65.0], [111.044502, 85.0], [113.023399, 56.0], [117.018402, 107.0], [121.064796, 57.0], [123.044701, 56.0], [123.081001, 84.0], [125.060097, 106.0], [135.0811, 99.0], [137.060394, 100.0], [139.0392, 52.0], [139.0755, 77.0], [141.0186, 112.0], [149.096497, 88.0], [151.075897, 104.0], [163.075806, 57.0], [165.091705, 107.0], [175.074997, 52.0], [175.112793, 191.0], [177.091904, 78.0], [179.107895, 52.0], [181.0504, 245.0], [191.107498, 65.0], [193.087006, 89.0], [193.123199, 136.0], [201.128906, 55.0], [219.103607, 164.0], [219.139099, 106.0], [237.113403, 183.0], [237.150604, 55.0], [263.093414, 168.0], [263.126495, 57.0], [281.067688, 71.0], [281.104004, 933.0], [281.139191, 513.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DEOXYRIBOSE (delta mass: 142.0993 Da; putative annotation: N/A; putative formula: C8H14O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "275.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000094203:P3_F1:scan:684", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354151", "EXTRACTSCAN": "32612", "SCANS": "32612", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0adr-9430000000-bbb09057070ec6b7bfb6"}, "peaks": [[52.666401, 71.0], [53.7383, 72.0], [57.033699, 120.0], [59.0107, 101.0], [59.0131, 999.0], [61.0019, 80.0], [71.0131, 171.0], [73.025101, 78.0], [73.028702, 509.0], [80.281097, 71.0], [83.049797, 128.0], [85.028999, 463.0], [87.008003, 95.0], [87.0448, 279.0], [90.9589, 92.0], [97.029198, 135.0], [99.0448, 114.0], [101.060799, 105.0], [113.060898, 117.0], [115.039803, 153.0], [125.052803, 95.0], [125.060898, 406.0], [139.076706, 170.0], [143.921707, 99.0], [171.102493, 198.0], [175.097397, 261.0], [187.097, 98.0], [201.113403, 142.0], [211.096802, 129.0], [227.128204, 125.0], [245.141693, 119.0], [253.360901, 105.0], [255.123901, 295.0], [262.016907, 117.0], [270.390106, 96.0], [275.149689, 261.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 246.0745 Da; putative annotation: N/A; putative formula: C13H15N2O-1PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "409.136000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F4_neg_1:scan:494", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354152", "EXTRACTSCAN": "32613", "SCANS": "32613", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-05g9-9310100000-bde6c19486a2fb15ebfc"}, "peaks": [[53.718601, 106.0], [59.012901, 353.0], [62.639198, 123.0], [66.542503, 108.0], [69.033699, 168.0], [71.013, 352.0], [72.992302, 330.0], [73.028503, 267.0], [75.007599, 190.0], [80.506302, 131.0], [85.028801, 336.0], [87.007896, 999.0], [96.959099, 141.0], [97.028503, 126.0], [99.007896, 125.0], [99.044098, 162.0], [101.023102, 284.0], [113.023499, 263.0], [116.927696, 142.0], [123.044098, 162.0], [127.039001, 255.0], [131.035004, 178.0], [139.039001, 238.0], [143.034805, 126.0], [145.049805, 134.0], [223.065308, 386.0], [226.868698, 151.0], [391.105988, 133.0], [409.124786, 708.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 161.9849 Da; putative annotation: N/A; putative formula: C2H2N4O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "355.020000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081077:Wash_170323102113:scan:1982", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354153", "EXTRACTSCAN": "32614", "SCANS": "32614", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02fx-0191000000-d935acf8da768583d533"}, "peaks": [[50.331001, 67.0], [53.3036, 83.0], [59.647701, 86.0], [60.014702, 90.0], [61.987801, 87.0], [66.640999, 75.0], [80.138397, 96.0], [83.768097, 84.0], [112.985703, 172.0], [115.602898, 87.0], [145.618896, 96.0], [154.992798, 110.0], [178.992798, 121.0], [186.9991, 96.0], [192.989304, 108.0], [204.989594, 204.0], [206.988602, 165.0], [209.002899, 97.0], [210.9991, 433.0], [216.990402, 209.0], [218.987595, 162.0], [220.984802, 409.0], [228.989304, 577.0], [231.005005, 648.0], [236.978394, 193.0], [244.9841, 344.0], [247.000107, 106.0], [248.995102, 180.0], [251.011795, 195.0], [266.985413, 637.0], [270.981415, 122.0], [274.994598, 361.0], [290.988495, 100.0], [294.980408, 999.0], [314.985504, 707.0], [334.99469, 159.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Aminodesacetoxycephalosporanic acid (delta mass: 14.168 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "227.202000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081045:OMICS_MCL002_delta4b_3HRS_A_LIPID_177_NEG_19Apr16_Legolas_HSS-T3_A925:scan:1999", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354154", "EXTRACTSCAN": "32615", "SCANS": "32615", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-0930000000-db098327419d3867d87e"}, "peaks": [[125.194702, 276.0], [133.223206, 140.0], [157.181503, 102.0], [168.304398, 173.0], [169.150299, 232.0], [183.188095, 999.0], [184.181, 355.0], [187.145401, 347.0], [195.029205, 68.0], [209.170898, 398.0], [227.206802, 687.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Gluconic acid, .delta.-lactone (delta mass: 364.1164 Da; putative annotation: N/A; putative formula: C11H20N6O6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "541.157000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F3_neg_1:scan:1495", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354155", "EXTRACTSCAN": "32616", "SCANS": "32616", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-7920010000-52b85e403ad49ffc124d"}, "peaks": [[50.387199, 116.0], [57.033501, 171.0], [59.012798, 244.0], [71.012901, 216.0], [72.656799, 121.0], [72.992302, 629.0], [73.028397, 340.0], [75.007698, 326.0], [79.9561, 166.0], [80.963997, 323.0], [85.028297, 270.0], [87.007797, 307.0], [89.023399, 120.0], [95.048599, 167.0], [97.027702, 159.0], [99.007401, 178.0], [99.044197, 241.0], [100.890503, 135.0], [101.0233, 228.0], [107.049004, 192.0], [109.028297, 215.0], [111.0084, 154.0], [111.044098, 207.0], [112.039803, 139.0], [113.023201, 184.0], [115.038902, 173.0], [115.919403, 161.0], [116.927803, 280.0], [121.065002, 150.0], [123.044197, 328.0], [125.022903, 190.0], [127.039299, 255.0], [129.055801, 127.0], [133.065903, 149.0], [137.060699, 227.0], [139.039505, 159.0], [153.666107, 154.0], [160.840607, 213.0], [161.059906, 151.0], [163.076004, 163.0], [165.091705, 166.0], [175.037994, 142.0], [207.067398, 141.0], [219.207108, 999.0], [243.103607, 160.0], [259.320007, 144.0], [300.122986, 143.0], [303.139587, 174.0], [363.113403, 164.0], [541.18457, 549.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 45.0212 Da; putative annotation: N/A; putative formula: CH3NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "386.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090663:D48_12C_KO3_NEG:scan:4973", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354156", "EXTRACTSCAN": "32617", "SCANS": "32617", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01ox-3910000000-06e0f064696822aca8f5"}, "peaks": [[52.050499, 34.0], [54.404999, 31.0], [59.013401, 150.0], [66.0345, 41.0], [70.029503, 325.0], [71.013603, 137.0], [73.029297, 152.0], [89.0243, 454.0], [94.030403, 43.0], [100.040398, 76.0], [101.024399, 105.0], [112.040398, 843.0], [113.024597, 36.0], [119.0354, 152.0], [124.040703, 122.0], [130.050903, 301.0], [131.035095, 44.0], [137.117706, 41.0], [142.050903, 999.0], [142.062805, 75.0], [149.045395, 454.0], [154.050797, 70.0], [160.060898, 173.0], [220.082901, 103.0], [232.083099, 83.0], [250.092804, 280.0], [340.123505, 177.0], [341.110413, 69.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of maltotriose (delta mass: 202.0516 Da; putative annotation: N/A; putative formula: C6H10N4O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "705.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL1_neg-milk:scan:4891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354157", "EXTRACTSCAN": "32618", "SCANS": "32618", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03du-0189360000-6be0936b17fe1ecee496"}, "peaks": [[69.0327, 23.0], [73.0298, 23.0], [97.022598, 23.0], [113.025002, 27.0], [141.020706, 54.0], [143.037292, 27.0], [161.044495, 54.0], [167.0327, 23.0], [171.030502, 23.0], [179.0625, 27.0], [183.020203, 23.0], [191.057602, 23.0], [195.017395, 27.0], [201.035202, 54.0], [207.023193, 54.0], [209.761993, 23.0], [213.027206, 27.0], [221.099899, 23.0], [225.0439, 54.0], [237.044006, 27.0], [242.296005, 23.0], [243.0513, 839.0], [244.961197, 23.0], [245.859497, 27.0], [246.220993, 23.0], [249.016296, 23.0], [255.046906, 54.0], [273.060303, 108.0], [285.053802, 148.0], [303.068604, 496.0], [309.042999, 27.0], [327.082092, 27.0], [333.077209, 27.0], [345.092285, 81.0], [363.089508, 999.0], [387.081787, 27.0], [405.101593, 81.0], [423.112, 136.0], [447.109985, 54.0], [465.129791, 364.0], [483.144104, 54.0], [507.137299, 136.0], [525.144226, 291.0], [543.163818, 81.0], [567.156189, 54.0], [583.290894, 27.0], [585.15918, 688.0], [627.168701, 108.0], [645.16449, 54.0], [705.225281, 81.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-Keto-3-deoxyoctonic acid (delta mass: 288.1367 Da; putative annotation: N/A; putative formula: C10H20N6O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "525.198000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F7_neg_2:scan:2382", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354158", "EXTRACTSCAN": "32619", "SCANS": "32619", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00xr-9720000000-11763cff56e25ed6f4d0"}, "peaks": [[57.0336, 175.0], [59.012798, 375.0], [69.033501, 170.0], [71.012802, 317.0], [72.992104, 320.0], [73.028603, 672.0], [75.007797, 250.0], [78.917702, 160.0], [81.033798, 159.0], [83.012604, 159.0], [83.049103, 160.0], [85.028503, 211.0], [87.007797, 433.0], [87.044197, 174.0], [97.028397, 276.0], [99.0075, 171.0], [99.044197, 261.0], [109.028503, 150.0], [109.064697, 168.0], [111.007698, 134.0], [111.044197, 167.0], [113.0233, 193.0], [113.059303, 113.0], [116.927597, 233.0], [121.065002, 114.0], [123.044403, 264.0], [125.023598, 221.0], [125.059898, 194.0], [135.044098, 154.0], [137.059998, 230.0], [149.060196, 131.0], [149.095398, 114.0], [150.056, 115.0], [151.075607, 159.0], [153.055099, 198.0], [160.841705, 174.0], [163.075806, 131.0], [165.054993, 150.0], [175.076096, 143.0], [191.071106, 127.0], [203.107803, 116.0], [218.527405, 999.0], [250.996399, 113.0], [287.130402, 117.0], [303.139313, 117.0], [327.161713, 117.0], [330.177795, 114.0], [479.197601, 132.0], [489.175903, 123.0], [525.18158, 422.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of fructose 6-phosphate - 30.0 eV (delta mass: 84.0481 Da; putative annotation: N/A; putative formula: C5H9O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "343.070000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_11a_NEG:scan:1571", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354159", "EXTRACTSCAN": "32620", "SCANS": "32620", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0007-6329000000-45f4cc485d06dc1e59b4"}, "peaks": [[59.012798, 10.0], [72.992203, 13.0], [79.956299, 40.0], [80.964203, 72.0], [96.959099, 583.0], [101.059799, 178.0], [143.034103, 18.0], [152.985306, 22.0], [183.011505, 188.0], [184.019196, 11.0], [208.975693, 95.0], [222.991592, 19.0], [238.030594, 14.0], [241.002106, 144.0], [299.150696, 10.0], [325.075012, 54.0], [343.085388, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glu-Asn (delta mass: 116.0141 Da; putative annotation: N/A; putative formula: C3H5N2OP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "376.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002968:N-M5-0803-NEG:scan:1187", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354160", "EXTRACTSCAN": "32621", "SCANS": "32621", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0932000000-dbdba8b0b0c286062be1"}, "peaks": [[96.012703, 167.0], [96.017303, 112.0], [113.037804, 333.0], [114.019897, 182.0], [115.003899, 61.0], [127.052299, 803.0], [128.037003, 999.0], [131.044403, 522.0], [132.034195, 491.0], [145.061707, 69.0], [224.072693, 85.0], [226.043304, 471.0], [243.062698, 622.0], [341.059998, 105.0], [358.093414, 862.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of FRUCTOSE (delta mass: 414.3373 Da; putative annotation: N/A; putative formula: C23H47N2O2P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "593.393000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095805:240417_NEG_B6:scan:6189", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354161", "EXTRACTSCAN": "32622", "SCANS": "32622", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ugl-9720040000-97678e51196af621b445"}, "peaks": [[51.132599, 106.0], [59.014, 592.0], [71.014297, 298.0], [78.919296, 662.0], [79.788101, 101.0], [80.917099, 896.0], [83.050598, 210.0], [85.0298, 132.0], [89.024902, 361.0], [100.934097, 124.0], [101.0243, 605.0], [112.986, 165.0], [113.024803, 336.0], [116.928902, 508.0], [119.035896, 179.0], [126.718399, 110.0], [126.9058, 445.0], [160.843094, 147.0], [161.046494, 189.0], [253.094696, 730.0], [254.571701, 117.0], [413.020691, 127.0], [547.387024, 658.0], [593.321777, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 290.0451 Da; putative annotation: N/A; putative formula: C16H2N8O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "439.091000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087995:DOM_Interlab-LCMS_Lab018_A15M_Neg_MS2_rep1:scan:581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354162", "EXTRACTSCAN": "32623", "SCANS": "32623", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01w0-9610200000-7bfd08753e73e40daea2"}, "peaks": [[57.033501, 249.0], [59.012798, 877.0], [67.501198, 186.0], [71.013, 719.0], [72.992104, 714.0], [73.028603, 332.0], [74.472198, 209.0], [76.802597, 183.0], [80.964302, 342.0], [83.012802, 285.0], [85.028503, 684.0], [86.023804, 255.0], [87.007896, 958.0], [89.023499, 339.0], [96.959198, 999.0], [97.028702, 197.0], [99.007896, 395.0], [100.039597, 323.0], [101.023499, 305.0], [103.919601, 226.0], [110.060204, 205.0], [111.007797, 304.0], [112.039597, 461.0], [113.023399, 763.0], [116.927696, 469.0], [123.044403, 185.0], [124.039597, 422.0], [125.023804, 298.0], [127.039497, 255.0], [129.0186, 299.0], [131.034302, 187.0], [136.039505, 204.0], [138.055298, 269.0], [139.039398, 297.0], [142.0504, 186.0], [189.091904, 231.0], [201.091599, 228.0], [201.128403, 192.0], [203.107498, 224.0], [210.268005, 307.0], [210.279205, 284.0], [219.139404, 191.0], [245.119003, 209.0], [303.507599, 250.0], [395.099487, 413.0], [438.073792, 185.0], [438.110687, 423.0], [439.050415, 358.0], [439.089386, 733.0], [439.128906, 428.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 250.1215 Da; putative annotation: N/A; putative formula: C15H22O-1S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "591.230000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090615:QUMA_POOL_IDENTIFICATION_CID:scan:6125", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354163", "EXTRACTSCAN": "32624", "SCANS": "32624", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-0200960000-f49fc28a5b299c51a62f"}, "peaks": [[158.693298, 25.0], [173.540894, 443.0], [178.512299, 25.0], [249.112595, 123.0], [300.134186, 29.0], [383.145813, 86.0], [411.165314, 234.0], [421.056885, 51.0], [429.175903, 999.0], [430.177185, 57.0], [439.065308, 147.0], [440.071991, 44.0], [465.084198, 33.0], [471.192413, 31.0], [515.10907, 41.0], [523.218201, 118.0], [531.207886, 51.0], [545.201782, 109.0], [555.09198, 106.0], [568.133972, 64.0], [568.633118, 37.0], [569.130371, 35.0], [573.104675, 259.0], [574.106873, 89.0], [575.119873, 134.0], [575.621826, 90.0], [581.539612, 74.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Glucose 6-phosphate (delta mass: 24.987 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "284.009000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:20220413_URINE_HILIC_NonTargetedDDMS_SCAN04_NEGATIVE:scan:257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354164", "EXTRACTSCAN": "32625", "SCANS": "32625", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000t-9240000000-7ee798314f8dd81f7350"}, "peaks": [[55.559898, 16.0], [59.012501, 307.0], [60.454102, 17.0], [71.446404, 18.0], [73.028, 19.0], [79.955902, 61.0], [80.963799, 275.0], [85.196404, 18.0], [85.6381, 18.0], [96.958603, 999.0], [96.964996, 35.0], [99.223396, 21.0], [101.023102, 86.0], [124.038902, 45.0], [126.018303, 201.0], [138.969803, 24.0], [162.896301, 21.0], [180.979996, 119.0], [203.994995, 28.0], [204.065399, 29.0], [205.975693, 129.0], [241.002197, 168.0], [262.444397, 21.0], [284.008911, 368.0], [284.096497, 71.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 2-DEOXY-D-GLUCOSE (delta mass: 316.1312 Da; putative annotation: N/A; putative formula: C18H20O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "479.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_1:scan:1956", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354165", "EXTRACTSCAN": "32626", "SCANS": "32626", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-01dr-7931200000-53c618862ea615a9af85"}, "peaks": [[57.033501, 162.0], [59.012798, 549.0], [69.033501, 162.0], [71.012901, 305.0], [72.992302, 332.0], [73.028397, 515.0], [75.007797, 332.0], [85.028503, 355.0], [87.007599, 461.0], [95.049202, 207.0], [97.028503, 326.0], [97.064598, 178.0], [99.007103, 181.0], [99.044197, 376.0], [101.023399, 330.0], [107.049202, 218.0], [109.027901, 190.0], [110.023598, 241.0], [111.044403, 200.0], [111.259499, 168.0], [112.984703, 390.0], [113.023598, 228.0], [116.926697, 163.0], [121.064598, 200.0], [123.043999, 370.0], [126.251404, 159.0], [137.060196, 388.0], [138.055603, 210.0], [139.039505, 219.0], [147.080994, 209.0], [149.061096, 220.0], [153.054596, 182.0], [163.076294, 203.0], [164.187897, 196.0], [175.075806, 207.0], [179.071198, 207.0], [195.064804, 236.0], [218.800095, 627.0], [218.826904, 817.0], [221.044296, 170.0], [256.135712, 150.0], [271.098297, 217.0], [287.095703, 171.0], [303.144196, 248.0], [315.126892, 197.0], [385.145111, 163.0], [433.191101, 323.0], [441.179901, 170.0], [447.170105, 162.0], [479.164307, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 311.2831 Da; putative annotation: N/A; putative formula: C19H37NO2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "570.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:uninfected_LI_B_Nov_m34:scan:1241", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354166", "EXTRACTSCAN": "32627", "SCANS": "32627", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fvi-9560050000-7cae28ac53bbae6c3bcb"}, "peaks": [[57.029598, 38.0], [59.008701, 60.0], [68.989998, 39.0], [69.698196, 63.0], [71.008499, 21.0], [78.954803, 999.0], [79.953102, 238.0], [80.961502, 86.0], [83.046402, 37.0], [89.021698, 35.0], [96.959198, 378.0], [96.968597, 152.0], [106.979698, 45.0], [111.955498, 21.0], [124.0065, 267.0], [137.000305, 20.0], [140.010895, 23.0], [152.995102, 554.0], [168.042404, 129.0], [171.006104, 44.0], [179.011093, 68.0], [183.102097, 142.0], [214.047806, 38.0], [224.069, 134.0], [241.012299, 84.0], [242.079605, 71.0], [255.233002, 148.0], [267.196594, 575.0], [268.199585, 137.0], [269.209808, 21.0], [283.264191, 152.0], [284.267609, 52.0], [295.229095, 30.0], [296.617188, 149.0], [297.117706, 52.0], [453.299713, 48.0], [492.270691, 87.0], [501.324188, 236.0], [502.3302, 74.0], [503.337189, 171.0], [504.340698, 35.0], [508.34549, 102.0], [509.34729, 35.0], [510.28421, 176.0], [511.286987, 39.0], [514.28363, 23.0], [520.303528, 48.0], [568.333191, 95.0], [569.319885, 213.0], [570.315796, 172.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Methyl 7-fluoro-3-methyl-1H-indole-2-carboxylate (delta mass: 162.0357 Da; putative annotation: N/A; putative formula: C6H12OP2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "368.098000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL2_neg-rf:scan:5245", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354167", "EXTRACTSCAN": "32628", "SCANS": "32628", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-1691000000-52217c02b3747dab6dfc"}, "peaks": [[59.0149, 128.0], [61.9814, 128.0], [89.027397, 109.0], [101.036797, 109.0], [132.044296, 109.0], [137.091599, 109.0], [145.041306, 109.0], [160.033798, 128.0], [162.054504, 255.0], [177.079605, 109.0], [188.042694, 109.0], [188.922501, 109.0], [199.039597, 109.0], [206.041794, 999.0], [218.051605, 109.0], [248.966705, 109.0], [252.096497, 109.0], [261.164886, 109.0], [280.125702, 109.0], [298.99939, 109.0], [341.230499, 109.0], [349.964508, 109.0], [350.075012, 109.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of RAFFINOSE (delta mass: 43.9821 Da; putative annotation: N/A; putative formula: CHP)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "547.144000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000095843:20240722_SUCSEED-Seed_coat_and_embryo_rapeseed_seeds-MC-04-ESIneg_01_30827:scan:2347", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354168", "EXTRACTSCAN": "32629", "SCANS": "32629", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0229-0849020000-3c57971766ffbdb2d726"}, "peaks": [[95.950401, 127.0], [113.022499, 98.0], [132.020996, 125.0], [133.029999, 256.0], [135.050003, 78.0], [161.024506, 552.0], [164.050201, 169.0], [165.299896, 61.0], [179.035706, 95.0], [179.5159, 93.0], [184.030807, 68.0], [209.048706, 103.0], [209.646393, 122.0], [209.796494, 66.0], [221.046799, 88.0], [223.058701, 366.0], [223.800598, 88.0], [265.077301, 71.0], [300.411987, 49.0], [322.935303, 61.0], [323.07901, 999.0], [323.679596, 59.0], [324.08139, 103.0], [328.107208, 100.0], [340.092102, 115.0], [351.141907, 171.0], [381.023193, 49.0], [462.37561, 64.0], [462.5112, 76.0], [503.157196, 191.0], [545.097595, 85.0], [547.140381, 122.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"1,6-ANHYDRO-B-GLUCOSE\"\" (delta mass: 328.1168 Da; putative annotation: N/A; putative formula: C16H24O3S2)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.162000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301330_JF_TARA_TREC_SPE_DOM_006_Z00_PPL_No-Blank_Neg:scan:184", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354169", "EXTRACTSCAN": "32630", "SCANS": "32630", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9800300000-e327235a88e19b5ddc40"}, "peaks": [[57.0336, 119.0], [59.012901, 643.0], [69.0336, 212.0], [71.013, 315.0], [72.992104, 361.0], [73.028603, 364.0], [75.007896, 177.0], [78.985199, 169.0], [83.049202, 170.0], [85.028603, 342.0], [87.007896, 365.0], [87.043999, 169.0], [93.033699, 109.0], [95.0495, 194.0], [97.028702, 288.0], [99.007797, 165.0], [99.044296, 137.0], [101.023903, 222.0], [104.946701, 110.0], [107.049599, 164.0], [109.0653, 179.0], [111.007896, 97.0], [111.044403, 223.0], [112.039497, 123.0], [113.023598, 165.0], [113.0606, 125.0], [115.003098, 143.0], [115.039597, 264.0], [121.065201, 233.0], [123.044296, 151.0], [124.039398, 125.0], [125.0242, 149.0], [125.059998, 196.0], [135.044098, 146.0], [137.060303, 233.0], [138.055695, 116.0], [139.0392, 159.0], [143.034195, 127.0], [149.061493, 106.0], [151.075897, 163.0], [153.056107, 125.0], [163.075195, 140.0], [205.120697, 99.0], [219.102402, 104.0], [224.837204, 143.0], [401.1763, 164.0], [409.11261, 125.0], [445.166595, 196.0], [471.150085, 184.0], [489.159912, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 723.6384 Da; putative annotation: N/A; putative formula: C45H81N5O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "902.695000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K2_neg2_BR1:scan:12595", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354170", "EXTRACTSCAN": "32631", "SCANS": "32631", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-3400200090-d3ef70c1af72d4bb7b65"}, "peaks": [[70.612801, 67.0], [71.012199, 67.0], [89.022903, 174.0], [90.980904, 13.0], [95.190498, 53.0], [101.023003, 70.0], [109.799599, 14.0], [113.023003, 45.0], [115.3862, 13.0], [119.033699, 136.0], [131.034103, 24.0], [136.189407, 14.0], [143.033798, 30.0], [161.044403, 35.0], [179.055099, 126.0], [196.490204, 17.0], [219.866699, 14.0], [223.747894, 14.0], [383.353302, 24.0], [399.04129, 15.0], [407.804993, 18.0], [438.395813, 276.0], [503.896698, 20.0], [566.719421, 19.0], [676.624878, 27.0], [694.634827, 49.0], [856.688721, 999.0], [856.814819, 13.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Arabinonic acid (delta mass: 202.0749 Da; putative annotation: N/A; putative formula: C11H10N2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "367.115000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1465:QC7_MSMS_300_600:scan:2663", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354171", "EXTRACTSCAN": "32632", "SCANS": "32632", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9000000000-a14ee376e2aa957b67f9"}, "peaks": [[55.0186, 118.0], [56.078499, 49.0], [56.291, 58.0], [57.0345, 76.0], [59.013699, 457.0], [61.8993, 53.0], [71.013901, 999.0], [72.993103, 354.0], [75.009003, 649.0], [83.553703, 53.0], [85.0298, 342.0], [87.009201, 143.0], [93.045898, 61.0], [95.014198, 66.0], [95.5522, 56.0], [110.675598, 60.0], [113.025398, 110.0], [165.040695, 62.0], [306.976715, 65.0], [319.923187, 64.0], [351.553101, 65.0], [367.11499, 133.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 122.0738 Da; putative annotation: N/A; putative formula: C8H10O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "313.130000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S73_neg_1:scan:671", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354172", "EXTRACTSCAN": "32633", "SCANS": "32633", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-6933000000-d8fdf6092fdca25a4cdc"}, "peaks": [[52.75, 132.0], [57.0336, 174.0], [59.012901, 230.0], [71.012901, 189.0], [71.048698, 170.0], [72.991699, 146.0], [73.028603, 195.0], [85.028603, 266.0], [87.008102, 299.0], [91.455101, 119.0], [95.0494, 144.0], [97.028603, 151.0], [97.064697, 169.0], [99.043999, 310.0], [111.044502, 319.0], [112.223396, 132.0], [113.023598, 249.0], [121.065201, 148.0], [123.044197, 333.0], [125.060097, 261.0], [135.045105, 133.0], [137.060593, 220.0], [139.039703, 238.0], [139.075806, 134.0], [153.055298, 270.0], [155.069901, 144.0], [163.076599, 197.0], [165.054993, 125.0], [165.090698, 171.0], [177.093796, 154.0], [179.071503, 181.0], [189.091904, 213.0], [191.070694, 152.0], [191.1082, 189.0], [205.085907, 166.0], [221.0681, 252.0], [237.078293, 135.0], [251.093094, 140.0], [252.252197, 131.0], [269.133911, 142.0], [269.611694, 127.0], [295.117401, 264.0], [313.092194, 352.0], [313.129608, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of alpha-L-rhamnopyranose - 30.0 eV (delta mass: 148.0887 Da; putative annotation: N/A; putative formula: C10H12O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "311.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092221:LUX_SW_SEP_05917_neg:scan:3624", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354173", "EXTRACTSCAN": "32634", "SCANS": "32634", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03xr-2495000000-c8ca7bd6243cd4777017"}, "peaks": [[57.0341, 96.0], [59.013401, 239.0], [71.050003, 89.0], [72.992798, 78.0], [73.029198, 121.0], [83.050003, 63.0], [85.029404, 80.0], [87.008797, 122.0], [87.044998, 54.0], [99.044998, 58.0], [109.065598, 58.0], [111.044998, 62.0], [115.040001, 72.0], [123.081497, 161.0], [125.0606, 68.0], [135.081406, 74.0], [137.060501, 78.0], [137.097, 63.0], [139.076401, 72.0], [141.055695, 56.0], [149.096802, 60.0], [151.076401, 66.0], [153.092102, 80.0], [161.097107, 61.0], [163.112793, 62.0], [165.091904, 117.0], [174.955994, 65.0], [177.128296, 54.0], [179.107697, 110.0], [179.144104, 220.0], [181.086899, 60.0], [193.123306, 79.0], [205.123398, 394.0], [207.102493, 62.0], [221.117905, 58.0], [223.0979, 78.0], [223.134003, 470.0], [231.139008, 97.0], [237.113205, 934.0], [249.113098, 263.0], [249.149506, 238.0], [267.12381, 697.0], [267.160004, 302.0], [293.103912, 120.0], [293.139404, 149.0], [311.095795, 137.0], [311.1138, 925.0], [311.149994, 999.0], [311.168304, 134.0], [311.185913, 59.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 180.1174 Da; putative annotation: N/A; putative formula: C10H17N2O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "405.179000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Plasma_Suite_2_B_1_NEG_C18:scan:10255", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354174", "EXTRACTSCAN": "32635", "SCANS": "32635", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9522400000-f7e5dce615702e03077b"}, "peaks": [[56.3489, 95.0], [57.034401, 211.0], [59.013599, 400.0], [71.014, 208.0], [75.008499, 332.0], [85.029198, 424.0], [87.008499, 143.0], [96.960197, 228.0], [113.024399, 406.0], [116.928596, 400.0], [152.055801, 96.0], [167.143204, 112.0], [178.287003, 114.0], [180.997696, 103.0], [202.369507, 104.0], [224.0616, 293.0], [224.563507, 163.0], [225.060303, 112.0], [343.195312, 234.0], [351.165588, 306.0], [352.169189, 117.0], [405.185913, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 757.5721 Da; putative annotation: N/A; putative formula: C43H75N5O6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "906.618000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000085143:vehicle_LI_A_Nov_m3:scan:1716", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354175", "EXTRACTSCAN": "32636", "SCANS": "32636", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-047i-9640200030-c812ff7a5fc1cd3a0dd9"}, "peaks": [[69.524597, 536.0], [70.008202, 47.0], [71.0084, 999.0], [72.9879, 97.0], [73.024498, 99.0], [78.954803, 955.0], [83.010201, 99.0], [85.0261, 203.0], [87.005997, 254.0], [89.021599, 661.0], [93.825996, 47.0], [97.028603, 79.0], [101.023499, 511.0], [110.9842, 76.0], [113.010002, 56.0], [113.023499, 326.0], [115.9198, 213.0], [116.919502, 63.0], [116.927498, 718.0], [117.927803, 71.0], [119.034103, 74.0], [131.034103, 50.0], [141.018005, 47.0], [143.0336, 93.0], [152.994995, 124.0], [161.044998, 75.0], [179.056, 193.0], [179.742203, 50.0], [181.026993, 74.0], [232.931595, 63.0], [237.223007, 75.0], [255.233093, 440.0], [256.235809, 283.0], [280.264313, 79.0], [283.263885, 665.0], [284.266998, 353.0], [407.258087, 71.0], [433.273987, 78.0], [437.266602, 216.0], [438.268188, 268.0], [439.267395, 62.0], [452.291687, 64.0], [465.297791, 311.0], [466.300598, 240.0], [531.394409, 55.0], [680.540771, 86.0], [698.556519, 251.0], [860.612488, 903.0], [861.617188, 421.0], [862.622314, 77.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Rubranoside A (delta mass: 60.0208 Da; putative annotation: N/A; putative formula: C2H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.229000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087711:AM_9RF16362_NEG:scan:725", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354176", "EXTRACTSCAN": "32637", "SCANS": "32637", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-3208090000-0dab3c7a6c3db902e06c"}, "peaks": [[59.012699, 74.0], [67.633598, 23.0], [71.012703, 124.0], [72.991699, 10.0], [73.028297, 29.0], [83.012703, 16.0], [85.028397, 35.0], [87.0075, 14.0], [89.0233, 65.0], [97.005402, 11.0], [99.007797, 12.0], [101.0233, 133.0], [113.0233, 57.0], [119.033798, 30.0], [165.054199, 25.0], [195.065399, 12.0], [343.1539, 12.0], [358.142303, 68.0], [359.151794, 11.0], [373.165802, 64.0], [376.152893, 76.0], [391.176514, 744.0], [538.203186, 11.0], [553.229675, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2R,3R,4S,5S,6R)-2-[(3R)-1,7-bis(3,4-dihydroxyphenyl)heptan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (delta mass: 46.0052 Da; putative annotation: N/A; putative formula: CH2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "539.213000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T10_Final:scan:9257", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354177", "EXTRACTSCAN": "32638", "SCANS": "32638", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-4609100000-c4172ac2810febb32ca1"}, "peaks": [[50.695202, 50.0], [51.529301, 47.0], [59.013, 76.0], [61.987598, 133.0], [66.685501, 48.0], [66.704597, 54.0], [67.070297, 48.0], [67.495903, 53.0], [71.013298, 81.0], [72.022697, 55.0], [87.556702, 55.0], [89.023903, 57.0], [101.024399, 57.0], [112.985497, 156.0], [123.008698, 117.0], [124.016502, 99.0], [125.024399, 70.0], [129.076096, 55.0], [151.003601, 56.0], [161.097397, 59.0], [169.014297, 254.0], [183.4814, 53.0], [195.066605, 68.0], [199.447998, 67.0], [301.000397, 78.0], [330.146912, 96.0], [331.154999, 999.0], [332.158813, 152.0], [361.166107, 128.0], [423.343994, 55.0], [429.822693, 64.0], [493.204102, 76.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid (delta mass: 493.083 Da; putative annotation: N/A; putative formula: C17H15N7O11)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "683.134000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS265:Person28_blood_youth_NEG:scan:625", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354178", "EXTRACTSCAN": "32639", "SCANS": "32639", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-0001009000-0455789d1bc5f3b860d3"}, "peaks": [[282.070007, 34.0], [282.073608, 36.0], [282.077087, 27.0], [300.078186, 35.0], [300.082092, 43.0], [300.08609, 37.0], [306.068512, 24.0], [306.072601, 37.0], [306.076599, 39.0], [306.080688, 30.0], [332.049896, 42.0], [332.054504, 52.0], [332.05899, 46.0], [332.063599, 27.0], [334.062408, 51.0], [334.066986, 78.0], [334.071594, 83.0], [334.076202, 62.0], [334.080811, 30.0], [366.032501, 51.0], [366.037811, 86.0], [366.042999, 99.0], [366.048309, 80.0], [366.053589, 43.0], [510.073914, 37.0], [510.082611, 78.0], [510.091309, 109.0], [510.100006, 106.0], [510.108704, 72.0], [510.117401, 31.0], [611.106628, 23.0], [611.117981, 75.0], [611.129517, 142.0], [611.14093, 180.0], [611.152283, 162.0], [611.163696, 100.0], [611.175171, 39.0], [621.105774, 36.0], [621.117493, 59.0], [621.129211, 66.0], [621.14093, 52.0], [621.152588, 28.0], [639.097778, 113.0], [639.109985, 398.0], [639.122314, 771.0], [639.134521, 999.0], [639.146729, 913.0], [639.158875, 578.0], [639.171082, 227.0], [639.183289, 34.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 7-Bromo-6-chloro-7-deazapurine (delta mass: 53.9421 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "283.855000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087018:Exp_Blank_A_1_NEG_C18:scan:14733", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354179", "EXTRACTSCAN": "32640", "SCANS": "32640", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0390000000-a8e18fe90f23b7d558a2"}, "peaks": [[61.988098, 95.0], [66.686501, 58.0], [125.872597, 263.0], [134.894897, 58.0], [160.636902, 58.0], [175.137802, 57.0], [178.283005, 73.0], [184.876801, 82.0], [197.439499, 54.0], [199.007996, 72.0], [199.899002, 174.0], [202.8871, 104.0], [214.701706, 60.0], [217.865997, 392.0], [220.851898, 185.0], [229.909698, 189.0], [230.919205, 63.0], [237.853699, 72.0], [247.876801, 999.0], [265.182587, 77.0], [283.191895, 85.0], [283.230713, 70.0], [283.264496, 240.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 266.1156 Da; putative annotation: N/A; putative formula: C14H18O5)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "429.177000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_2D_F6_neg_1:scan:2046", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354180", "EXTRACTSCAN": "32641", "SCANS": "32641", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-9731100000-436443188a7cef46a86f"}, "peaks": [[56.8316, 146.0], [57.033699, 189.0], [59.012901, 489.0], [64.769302, 129.0], [68.327003, 131.0], [71.012802, 327.0], [72.992104, 466.0], [73.028503, 380.0], [75.007896, 229.0], [82.3909, 141.0], [85.028397, 435.0], [87.008003, 482.0], [87.044197, 214.0], [89.0233, 187.0], [95.049896, 131.0], [97.028603, 288.0], [99.043999, 287.0], [101.023399, 257.0], [109.065002, 167.0], [111.044098, 298.0], [113.023399, 256.0], [115.039101, 135.0], [121.065598, 193.0], [125.0597, 239.0], [129.018204, 128.0], [137.059204, 201.0], [139.039597, 213.0], [147.044601, 170.0], [149.059998, 199.0], [151.076904, 141.0], [163.076294, 195.0], [165.055206, 154.0], [167.071304, 134.0], [175.074707, 165.0], [189.092499, 184.0], [193.086502, 132.0], [197.081497, 132.0], [207.102493, 141.0], [219.101898, 207.0], [219.375397, 999.0], [231.102005, 241.0], [233.116806, 146.0], [261.113708, 140.0], [265.109802, 145.0], [303.159485, 138.0], [365.158905, 135.0], [383.172302, 174.0], [393.15799, 171.0], [429.140594, 455.0], [429.184814, 577.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of OCTOPAMINE (delta mass: 218.2335 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "370.305000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088041:20_Schmitt_Kopplin_A5M_Neg_MS2_3_28_07_2021:scan:3845", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354181", "EXTRACTSCAN": "32642", "SCANS": "32642", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0fk9-0019000000-4a63129db431d114d3e7"}, "peaks": [[61.9874, 143.0], [87.686897, 143.0], [94.680801, 143.0], [157.089294, 143.0], [158.129501, 143.0], [169.154205, 143.0], [169.438293, 143.0], [179.474197, 143.0], [199.042099, 143.0], [221.080994, 143.0], [235.245697, 143.0], [238.227203, 143.0], [266.253204, 143.0], [276.247192, 143.0], [279.230011, 143.0], [280.252289, 143.0], [297.244812, 285.0], [306.304504, 143.0], [308.300812, 143.0], [308.302612, 143.0], [308.309692, 285.0], [308.327606, 143.0], [311.033691, 143.0], [311.1651, 143.0], [317.129791, 143.0], [320.241089, 143.0], [323.226288, 143.0], [324.258209, 285.0], [324.263702, 428.0], [325.286102, 143.0], [352.292999, 999.0], [352.296814, 428.0], [352.302612, 714.0], [352.714386, 143.0], [355.196686, 143.0], [358.458099, 143.0], [370.1474, 143.0], [370.226013, 143.0], [370.233795, 143.0], [370.257385, 285.0], [370.267212, 143.0], [370.284912, 143.0], [370.286804, 143.0], [370.29071, 143.0], [370.298615, 999.0], [370.30249, 856.0], [370.306488, 856.0], [370.312286, 143.0], [370.316315, 714.0], [370.324097, 285.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 218.1312 Da; putative annotation: N/A; putative formula: C14H18O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg3_032120_076:scan:3475", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354182", "EXTRACTSCAN": "32643", "SCANS": "32643", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9620000000-0bd64da92bc0d51e7c1f"}, "peaks": [[57.0336, 771.0], [59.012901, 999.0], [71.012901, 213.0], [71.049004, 318.0], [72.992104, 374.0], [73.028397, 504.0], [75.0075, 137.0], [83.049301, 218.0], [85.028397, 280.0], [85.065399, 138.0], [87.007599, 532.0], [87.0439, 475.0], [97.028503, 211.0], [97.064903, 282.0], [99.043503, 315.0], [99.080399, 155.0], [109.064697, 225.0], [111.0439, 209.0], [111.080002, 220.0], [113.023598, 206.0], [113.059502, 183.0], [121.064697, 160.0], [123.080101, 225.0], [125.023804, 200.0], [125.0588, 268.0], [125.095001, 150.0], [135.0802, 204.0], [137.096893, 233.0], [139.0755, 160.0], [141.091705, 188.0], [147.079102, 137.0], [149.097702, 152.0], [153.089905, 238.0], [163.110992, 213.0], [167.072601, 154.0], [167.104904, 160.0], [179.072098, 159.0], [179.1064, 173.0], [191.107697, 158.0], [205.121597, 139.0], [205.159393, 244.0], [207.1008, 147.0], [217.117996, 141.0], [231.1754, 367.0], [249.187897, 224.0], [275.160797, 194.0], [293.170105, 188.0], [319.191101, 159.0], [337.203888, 223.0], [381.1922, 253.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Quinovose (delta mass: 96.0206 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM11-YL44_M10_S3_W1:scan:2014", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354183", "EXTRACTSCAN": "32644", "SCANS": "32644", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-002f-3900000000-7071496cc9eca1c9999f"}, "peaks": [[55.020699, 204.0], [57.0354, 52.0], [59.013199, 317.0], [65.039597, 166.0], [73.029503, 176.0], [81.034203, 186.0], [83.012299, 63.0], [85.028702, 444.0], [85.033401, 63.0], [87.047997, 128.0], [99.008003, 68.0], [99.044998, 137.0], [111.008202, 434.0], [113.0271, 146.0], [123.041901, 610.0], [124.0158, 153.0], [125.023201, 999.0], [143.034195, 945.0], [143.1147, 329.0], [167.0345, 666.0], [185.0466, 280.0], [199.060898, 291.0], [241.080505, 320.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Melibiose - 30.0 eV (delta mass: 486.1542 Da; putative annotation: N/A; putative formula: C27H34S4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "827.263000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220923_HP08_09_HILIC_neg_2558:scan:3932", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354184", "EXTRACTSCAN": "32645", "SCANS": "32645", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0000002090-2471fb639239cfdd2431"}, "peaks": [[221.065994, 148.0], [281.087585, 71.0], [323.088806, 127.0], [545.174072, 199.0], [665.212524, 494.0], [707.22937, 189.0], [805.338928, 161.0], [827.221924, 183.0], [827.268311, 999.0], [827.322571, 387.0], [827.420105, 326.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronic acid; LC-tDDA; CE20 (delta mass: 240.1519 Da; putative annotation: N/A; putative formula: C10H20N6O-1S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "433.187000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg1_031820_060:scan:3293", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354185", "EXTRACTSCAN": "32646", "SCANS": "32646", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0a4i-9611000000-dda0979622e2acd0fbfd"}, "peaks": [[57.033401, 634.0], [59.012699, 999.0], [69.0336, 180.0], [71.012497, 153.0], [71.049103, 213.0], [72.991699, 324.0], [73.028198, 372.0], [80.964302, 156.0], [83.049103, 243.0], [85.028, 267.0], [87.007301, 495.0], [87.0438, 204.0], [95.048698, 223.0], [97.027901, 253.0], [97.064903, 201.0], [99.044601, 202.0], [100.932503, 116.0], [109.064003, 253.0], [111.043701, 279.0], [113.023399, 178.0], [115.0383, 119.0], [121.065102, 123.0], [123.043999, 153.0], [123.080399, 186.0], [125.058899, 289.0], [127.038498, 128.0], [135.080795, 189.0], [137.059601, 153.0], [137.096603, 210.0], [139.075897, 178.0], [147.081406, 119.0], [149.095596, 139.0], [151.075195, 152.0], [161.098602, 118.0], [163.074402, 115.0], [163.1091, 137.0], [177.089203, 176.0], [179.105698, 122.0], [187.111603, 123.0], [191.106705, 148.0], [213.126999, 117.0], [239.136002, 117.0], [257.148193, 115.0], [257.19751, 119.0], [283.169891, 152.0], [327.192688, 163.0], [345.198486, 334.0], [371.185394, 134.0], [389.188507, 191.0], [433.182587, 316.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 699.5679 Da; putative annotation: N/A; putative formula: C41H73N5O4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "878.624000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:486_SPC-WM_n:scan:7132", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354186", "EXTRACTSCAN": "32647", "SCANS": "32647", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-02ti-5937003000-52ed22fcb7e2a292e1bd"}, "peaks": [[76.203796, 60.0], [82.632896, 63.0], [87.517502, 61.0], [89.023697, 637.0], [101.023804, 584.0], [104.621101, 61.0], [108.334503, 68.0], [109.169197, 66.0], [113.023598, 207.0], [119.034103, 185.0], [120.626801, 75.0], [124.067802, 59.0], [131.035202, 72.0], [161.0439, 91.0], [212.242996, 548.0], [281.24649, 67.0], [305.043915, 157.0], [337.311005, 100.0], [365.342987, 999.0], [422.402496, 72.0], [432.572601, 81.0], [642.789185, 80.0], [660.625671, 260.0], [662.639587, 101.0], [679.403381, 72.0], [780.995422, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-Ketogluconic acid (delta mass: 254.2243 Da; putative annotation: N/A; putative formula: C16H30O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "447.260000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T13_Final:scan:11320", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354187", "EXTRACTSCAN": "32648", "SCANS": "32648", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00b9-5629000000-1cc448ea8851b6577c6a"}, "peaks": [[51.897202, 51.0], [59.0131, 133.0], [59.299801, 57.0], [59.318298, 57.0], [61.987598, 135.0], [65.782402, 53.0], [67.705101, 60.0], [69.830101, 53.0], [70.404999, 52.0], [71.013199, 181.0], [73.036797, 63.0], [81.652802, 80.0], [89.024002, 275.0], [91.039703, 200.0], [91.913696, 88.0], [100.4431, 77.0], [101.024101, 88.0], [108.241203, 58.0], [113.024399, 59.0], [125.0243, 102.0], [146.961304, 125.0], [171.1026, 149.0], [174.955994, 971.0], [175.029999, 64.0], [180.782196, 72.0], [223.4944, 72.0], [242.943497, 217.0], [254.151093, 72.0], [255.030594, 75.0], [265.463287, 73.0], [276.253387, 73.0], [283.097198, 104.0], [300.027496, 292.0], [301.034912, 297.0], [308.122009, 71.0], [309.207214, 293.0], [327.217499, 999.0], [328.221405, 218.0], [340.877106, 69.0], [347.582214, 77.0], [357.911804, 76.0], [443.248505, 75.0], [447.095093, 84.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1-(3,4-Dihydroxyphenyl)-7-(4-hydroxyphenyl)-4-hepten-3-one (delta mass: 105.9821 Da; putative annotation: N/A; putative formula: C2H3O3P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "417.111000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS865:neg_SEG15_Ac.mi._1-D,7_01_16843:scan:500", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354188", "EXTRACTSCAN": "32649", "SCANS": "32649", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0002-0931000000-03893073f70c9e24f9aa"}, "peaks": [[62.998402, 48.0], [72.627098, 34.0], [83.051498, 74.0], [92.686203, 36.0], [101.874802, 52.0], [106.305298, 44.0], [108.019897, 84.0], [109.032799, 65.0], [115.051498, 55.0], [121.016502, 81.0], [128.046402, 61.0], [137.060501, 42.0], [139.417496, 47.0], [141.100296, 78.0], [151.059204, 58.0], [151.599792, 48.0], [152.016296, 139.0], [163.041199, 66.0], [163.469604, 70.0], [172.111694, 55.0], [173.682602, 37.0], [183.992203, 61.0], [190.060104, 68.0], [195.900101, 40.0], [198.9077, 74.0], [199.013504, 999.0], [200.000504, 50.0], [200.399994, 40.0], [203.058807, 48.0], [212.139999, 36.0], [213.999695, 102.0], [220.806396, 36.0], [224.134506, 48.0], [231.054504, 63.0], [231.148804, 66.0], [233.0737, 61.0], [234.126801, 44.0], [235.042496, 61.0], [237.001907, 82.0], [241.056107, 34.0], [245.007401, 118.0], [258.999603, 40.0], [261.022491, 45.0], [265.574188, 34.0], [305.121796, 58.0], [311.122192, 74.0], [317.781189, 37.0], [323.123291, 53.0], [384.608307, 42.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONOLACTONE (delta mass: 218.1677 Da; putative annotation: N/A; putative formula: C15H22O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "393.193000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg4_032220_058:scan:3580", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354189", "EXTRACTSCAN": "32650", "SCANS": "32650", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ab9-9512000000-6dffd492740120fa068e"}, "peaks": [[55.017899, 415.0], [57.033501, 655.0], [59.012901, 999.0], [69.3218, 129.0], [71.013199, 204.0], [71.049202, 347.0], [72.991798, 459.0], [73.028397, 492.0], [83.0494, 281.0], [85.028397, 371.0], [87.0075, 449.0], [96.9599, 229.0], [97.028702, 248.0], [97.065002, 169.0], [109.0644, 213.0], [111.043503, 297.0], [111.080101, 176.0], [113.059799, 197.0], [116.928398, 157.0], [123.043701, 176.0], [123.080902, 215.0], [133.066605, 144.0], [137.060104, 164.0], [137.095795, 289.0], [139.037704, 177.0], [139.076401, 254.0], [147.116104, 142.0], [149.097198, 222.0], [151.0755, 215.0], [153.090698, 189.0], [177.092499, 230.0], [177.128098, 173.0], [217.161499, 146.0], [229.158203, 201.0], [243.174194, 342.0], [287.204193, 207.0], [305.187988, 207.0], [331.183014, 185.0], [349.195892, 425.0], [386.244385, 140.0], [393.185211, 334.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 669.5828 Da; putative annotation: N/A; putative formula: C40H80NO4P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "848.639000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:738_SFG-GM_n:scan:6116", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354190", "EXTRACTSCAN": "32651", "SCANS": "32651", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ka9-3902002000-e884ab2e962d355c83b4"}, "peaks": [[89.023499, 999.0], [101.023598, 829.0], [104.744202, 125.0], [109.001099, 103.0], [113.023201, 334.0], [113.898697, 95.0], [113.971703, 114.0], [119.033798, 334.0], [129.718796, 114.0], [143.034805, 156.0], [179.055496, 161.0], [305.039215, 395.0], [323.332306, 138.0], [340.327911, 123.0], [396.998291, 107.0], [448.390808, 121.0], [632.599182, 657.0], [759.253296, 152.0], [771.957886, 110.0], [812.668823, 119.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 665.5473 Da; putative annotation: N/A; putative formula: C38H67N9O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "844.603000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:758_SFG-WM_n:scan:6655", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354191", "EXTRACTSCAN": "32652", "SCANS": "32652", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0gw0-5901000000-9a7b95c8e077ce1fa690"}, "peaks": [[78.957802, 60.0], [85.028198, 79.0], [87.007797, 61.0], [89.023499, 999.0], [90.026497, 85.0], [101.023399, 829.0], [102.026497, 116.0], [113.0233, 464.0], [114.026703, 131.0], [115.922203, 50.0], [119.033699, 257.0], [130.890594, 45.0], [131.033798, 49.0], [152.994995, 137.0], [161.045395, 79.0], [162.048294, 46.0], [281.248108, 59.0], [283.263885, 127.0], [305.035187, 163.0], [337.309113, 83.0], [339.324799, 74.0], [415.325104, 56.0], [636.618103, 106.0], [679.213013, 56.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Curcumin (delta mass: 92.0315 Da; putative annotation: N/A; putative formula: H4N4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "459.150000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000091496:neg-RW:scan:2244", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354192", "EXTRACTSCAN": "32653", "SCANS": "32653", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0ufu-2910000000-f1594796505f903267ad"}, "peaks": [[59.012199, 164.0], [61.9865, 127.0], [71.012398, 99.0], [72.9916, 203.0], [79.065002, 61.0], [85.027702, 67.0], [87.126404, 61.0], [89.023003, 203.0], [91.797699, 125.0], [91.802902, 79.0], [95.012497, 56.0], [101.023102, 165.0], [109.028198, 86.0], [113.022903, 126.0], [114.846901, 61.0], [119.034203, 65.0], [121.028397, 120.0], [121.508698, 78.0], [121.665199, 52.0], [121.701202, 54.0], [123.044098, 81.0], [134.036102, 403.0], [135.043503, 197.0], [137.023193, 113.0], [149.059402, 124.0], [150.031204, 137.0], [151.039001, 604.0], [160.015396, 481.0], [161.023804, 120.0], [161.043503, 58.0], [175.038895, 999.0], [175.381104, 54.0], [181.529495, 61.0], [193.050201, 621.0], [197.044006, 75.0], [209.117996, 99.0], [214.924698, 74.0], [253.071198, 405.0], [297.098907, 139.0], [459.150085, 185.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Galactitol - 30.0 eV (delta mass: 377.132 Da; putative annotation: N/A; putative formula: C15H23NO10)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "558.204000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083264:18502_NEG:scan:672", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354193", "EXTRACTSCAN": "32654", "SCANS": "32654", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0udl-1921000000-d83208ff8f04fb419765"}, "peaks": [[83.013496, 376.0], [83.049797, 38.0], [85.029297, 126.0], [87.008499, 38.0], [89.024101, 132.0], [99.008698, 19.0], [99.0448, 36.0], [99.725098, 18.0], [100.040298, 166.0], [101.024399, 488.0], [101.576797, 16.0], [109.029602, 20.0], [112.040703, 105.0], [112.928299, 19.0], [113.024597, 82.0], [115.0401, 32.0], [119.035103, 389.0], [124.040703, 21.0], [127.032402, 18.0], [127.040298, 184.0], [128.035797, 29.0], [131.0354, 96.0], [140.035599, 117.0], [142.039902, 33.0], [142.050995, 999.0], [143.0354, 119.0], [145.050797, 295.0], [153.921204, 20.0], [159.058899, 19.0], [160.061905, 20.0], [161.046295, 84.0], [163.061203, 128.0], [178.145905, 18.0], [179.056198, 162.0], [188.056503, 20.0], [202.072205, 521.0], [205.071899, 157.0], [220.083206, 143.0], [221.065704, 25.0], [234.529694, 19.0], [247.084702, 19.0], [262.093109, 314.0], [314.706787, 19.0], [348.129791, 224.0], [351.130798, 399.0], [408.150513, 336.0], [446.483398, 20.0], [511.027191, 18.0], [558.294189, 32.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Austdiol (delta mass: 318.1312 Da; putative annotation: N/A; putative formula: C14H22O8)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "553.192000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:MS80_OLD_NEG:scan:3611", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354194", "EXTRACTSCAN": "32655", "SCANS": "32655", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00kb-1900110000-edad94c3e3310effb22b"}, "peaks": [[54.577999, 19.0], [59.012501, 101.0], [70.538902, 19.0], [71.012398, 86.0], [85.028099, 18.0], [89.0233, 17.0], [89.038399, 16.0], [93.033302, 42.0], [101.023003, 32.0], [109.064499, 15.0], [117.0243, 11.0], [117.033096, 645.0], [117.041702, 17.0], [119.048698, 346.0], [121.027901, 40.0], [121.0644, 37.0], [123.0439, 26.0], [133.064896, 58.0], [145.016098, 16.0], [145.028107, 999.0], [149.022995, 19.0], [151.074905, 21.0], [160.943497, 12.0], [161.047195, 12.0], [161.058899, 54.0], [163.038803, 252.0], [164.045807, 14.0], [165.054596, 18.0], [167.033707, 38.0], [177.054993, 54.0], [179.070297, 17.0], [205.050201, 51.0], [209.044006, 11.0], [235.060196, 50.0], [265.070892, 90.0], [313.129395, 39.0], [325.095093, 12.0], [343.138306, 17.0], [357.122803, 21.0], [377.144196, 67.0], [389.144806, 106.0], [407.158905, 44.0], [459.166199, 16.0], [475.178009, 11.0], [491.194397, 343.0], [503.156311, 59.0], [505.18399, 13.0], [523.182617, 72.0], [535.183472, 138.0], [553.170776, 31.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 5-KETO-GLUCONIC ACID (delta mass: 138.0679 Da; putative annotation: N/A; putative formula: C8H10O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "331.103000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F1_neg_1:scan:533", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354195", "EXTRACTSCAN": "32656", "SCANS": "32656", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-001i-6945000000-b69f269abed1c9f628f5"}, "peaks": [[57.0336, 139.0], [59.012798, 206.0], [71.012802, 204.0], [71.049103, 100.0], [72.992203, 340.0], [73.028603, 245.0], [75.007599, 120.0], [78.958099, 148.0], [85.028503, 236.0], [87.007896, 387.0], [95.049202, 105.0], [97.028503, 182.0], [99.043999, 118.0], [101.023499, 168.0], [103.002899, 92.0], [109.028099, 127.0], [109.064598, 97.0], [111.043999, 160.0], [113.023201, 163.0], [113.059196, 121.0], [121.064598, 134.0], [123.044098, 145.0], [125.0233, 126.0], [125.0336, 91.0], [125.059998, 223.0], [127.0392, 146.0], [135.080002, 100.0], [137.059692, 161.0], [137.096893, 91.0], [139.075806, 143.0], [149.059692, 114.0], [151.076294, 107.0], [153.055099, 139.0], [153.090805, 100.0], [163.075607, 167.0], [165.090607, 90.0], [169.050797, 93.0], [181.086197, 156.0], [207.102707, 89.0], [219.222198, 526.0], [247.130402, 355.0], [257.113586, 240.0], [269.101898, 125.0], [287.108612, 230.0], [295.094086, 110.0], [303.159485, 136.0], [313.092407, 239.0], [331.063995, 180.0], [331.102112, 999.0], [331.14151, 469.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Provitamin C - 30.0 eV (delta mass: 38.0151 Da; putative annotation: N/A; putative formula: C3H2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "231.051000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P24_NEG:scan:448", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354196", "EXTRACTSCAN": "32657", "SCANS": "32657", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003r-4940000000-bfd71d9a5c10cf6d9532"}, "peaks": [[55.017502, 68.0], [57.0331, 101.0], [59.012501, 153.0], [69.033203, 64.0], [70.949303, 59.0], [71.012398, 66.0], [71.048798, 71.0], [72.991699, 38.0], [73.028198, 35.0], [81.033096, 107.0], [83.012497, 145.0], [83.048897, 75.0], [84.173798, 23.0], [85.028, 71.0], [96.0411, 27.0], [97.028099, 37.0], [97.064499, 79.0], [99.007401, 73.0], [99.0438, 103.0], [99.080101, 66.0], [109.027901, 104.0], [111.007301, 60.0], [113.023201, 120.0], [115.038803, 27.0], [123.043503, 46.0], [125.022697, 98.0], [125.059303, 496.0], [127.002197, 387.0], [127.038399, 28.0], [128.033493, 26.0], [129.037506, 44.0], [139.038193, 95.0], [143.0336, 117.0], [143.069901, 334.0], [151.038696, 94.0], [151.902298, 24.0], [159.065308, 25.0], [169.012695, 51.0], [169.049301, 331.0], [187.0242, 186.0], [187.060394, 244.0], [203.054901, 35.0], [213.039795, 230.0], [231.050293, 999.0], [231.099396, 128.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of DL-3,4-Dihydroxyphenyl glycol (delta mass: 169.2552 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "338.306000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000081894:OMICS_MMVE003_MOCK_12HRS_1_Lipid_016_NEG_23Nov16_Precious_HSS-T3_A924:scan:3868", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354197", "EXTRACTSCAN": "32658", "SCANS": "32658", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-0396000000-34adae916903d41d420a"}, "peaks": [[111.109001, 139.0], [147.066101, 83.0], [169.060303, 80.0], [175.037292, 316.0], [235.219101, 118.0], [239.271698, 136.0], [264.211914, 199.0], [283.3909, 241.0], [293.311096, 459.0], [294.464905, 328.0], [320.30719, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucoheptonic acid (delta mass: 228.0793 Da; putative annotation: N/A; putative formula: C7H12N6OS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "453.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1323", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354198", "EXTRACTSCAN": "32659", "SCANS": "32659", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0uk9-8911500000-a2dedc54e0f29f9ac5de"}, "peaks": [[57.033501, 172.0], [59.012901, 395.0], [71.012802, 280.0], [72.991997, 539.0], [73.028603, 332.0], [75.007698, 279.0], [81.033302, 123.0], [83.049202, 160.0], [85.028503, 315.0], [87.007797, 398.0], [97.028397, 317.0], [99.007401, 167.0], [99.044098, 171.0], [101.023598, 166.0], [109.064796, 116.0], [110.024002, 135.0], [111.0439, 203.0], [113.023598, 161.0], [116.927399, 171.0], [121.065002, 197.0], [123.044098, 268.0], [125.023804, 210.0], [125.059898, 223.0], [125.871803, 131.0], [127.039001, 132.0], [133.065399, 124.0], [135.044006, 162.0], [137.059799, 122.0], [139.039307, 124.0], [149.059799, 184.0], [151.075607, 259.0], [153.055298, 204.0], [163.076294, 122.0], [175.075897, 120.0], [177.055206, 172.0], [187.113693, 131.0], [215.107605, 119.0], [225.757797, 212.0], [227.107895, 156.0], [245.081299, 116.0], [253.123199, 129.0], [301.11261, 136.0], [303.129089, 122.0], [303.163788, 128.0], [333.133911, 128.0], [377.127289, 168.0], [409.147705, 151.0], [421.115601, 135.0], [453.133514, 879.0], [453.1875, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Glucuronolactone - 40.0 eV (delta mass: 92.0474 Da; putative annotation: N/A; putative formula: C4H4N4O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "267.072000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088543:20181019_JJ_KZ_Switchgrass_Greenhouse_Rhizo1_QE119_Ag68377-924_USHXG01162_NEG_MSMS-v2_Rhizo-12C-P-Mid-T2-1-E158_IR002_093:scan:5414", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354199", "EXTRACTSCAN": "32660", "SCANS": "32660", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0670-9470000000-df4836cdc59947ceb20a"}, "peaks": [[50.6623, 60.0], [50.990101, 65.0], [59.012199, 319.0], [67.146599, 80.0], [71.012199, 200.0], [75.007301, 160.0], [76.373199, 74.0], [85.027901, 362.0], [87.007202, 185.0], [88.979897, 85.0], [91.047401, 77.0], [95.012802, 144.0], [105.017799, 397.0], [113.022598, 191.0], [129.545898, 81.0], [152.138901, 77.0], [198.937607, 103.0], [215.692001, 99.0], [230.812607, 83.0], [244.060104, 99.0], [256.755005, 84.0], [257.96759, 89.0], [267.072906, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 6-Hydroxy-2-methylindole (delta mass: 4.9789 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "151.040000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088661:BLANK_4:scan:356", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354200", "EXTRACTSCAN": "32661", "SCANS": "32661", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-3900000000-ecd33fcc893f59337d98"}, "peaks": [[51.068501, 91.0], [51.164001, 104.0], [51.264801, 90.0], [60.0144, 102.0], [70.698196, 101.0], [88.393303, 95.0], [92.026299, 153.0], [108.021202, 200.0], [113.128304, 98.0], [125.890099, 123.0], [136.016296, 999.0], [146.052002, 98.0], [146.6698, 99.0], [151.039001, 100.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Lactobionic acid (delta mass: 118.0344 Da; putative annotation: N/A; putative formula: C8H7O-1P)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "475.138000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_1_2D_F6_neg_1:scan:1957", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354201", "EXTRACTSCAN": "32662", "SCANS": "32662", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0109-9710100000-48c20991b1a45f1555d1"}, "peaks": [[53.6273, 154.0], [57.033798, 259.0], [59.012798, 652.0], [69.033302, 154.0], [71.012703, 467.0], [71.0494, 159.0], [71.393097, 150.0], [72.991898, 475.0], [73.028503, 881.0], [75.007599, 518.0], [77.552696, 151.0], [83.049103, 313.0], [85.028397, 605.0], [87.007797, 734.0], [87.044197, 231.0], [95.0495, 241.0], [97.028198, 313.0], [99.044098, 436.0], [101.0233, 489.0], [109.028503, 267.0], [111.0075, 222.0], [111.044197, 209.0], [113.023399, 345.0], [113.059898, 234.0], [117.018402, 153.0], [119.049004, 153.0], [121.064903, 199.0], [123.043999, 298.0], [125.059601, 213.0], [127.039299, 261.0], [135.080307, 252.0], [137.059601, 318.0], [139.038696, 182.0], [139.074905, 186.0], [151.039093, 206.0], [151.0755, 336.0], [153.054596, 242.0], [161.094604, 177.0], [162.837402, 167.0], [165.053207, 156.0], [179.070602, 252.0], [189.091797, 171.0], [201.089996, 172.0], [205.0896, 169.0], [219.559006, 999.0], [272.293213, 162.0], [303.146515, 222.0], [439.161987, 259.0], [457.156006, 167.0], [475.164886, 638.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-(-)-Tagatose - 30.0 eV (delta mass: 764.2224 Da; putative annotation: N/A; putative formula: C34H36N8O11S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "943.279000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083105:rime5941_181101_neg_Cotton_YEE_faeces_3_5ul:scan:1524", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354202", "EXTRACTSCAN": "32663", "SCANS": "32663", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000i-4922000000-769d6eca5490d209f82c"}, "peaks": [[71.012901, 302.0], [75.053001, 116.0], [85.028503, 397.0], [85.768799, 123.0], [87.007698, 506.0], [89.023499, 477.0], [92.251404, 129.0], [95.105499, 127.0], [101.023399, 348.0], [109.2649, 117.0], [113.023499, 985.0], [118.812798, 122.0], [120.702698, 129.0], [131.034103, 800.0], [132.695999, 116.0], [143.034393, 245.0], [149.0448, 974.0], [161.044907, 157.0], [186.539795, 128.0], [191.055603, 438.0], [221.066803, 465.0], [233.066193, 146.0], [258.348297, 114.0], [271.080902, 139.0], [293.046295, 132.0], [293.088287, 195.0], [305.695007, 134.0], [337.076691, 999.0], [353.109009, 250.0], [485.1492, 160.0], [520.887817, 133.0], [544.684082, 158.0], [943.279114, 473.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Turanose - 40.0 eV (delta mass: 40.032 Da; putative annotation: N/A; putative formula: C3H4)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "381.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000088008:DOM_Interlab-LCMS_Lab024_A_NEG_MS2_rep1:scan:1740", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354203", "EXTRACTSCAN": "32664", "SCANS": "32664", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-003i-7924000000-b1872707c2b874642970"}, "peaks": [[57.0345, 106.0], [58.335899, 67.0], [59.013699, 142.0], [71.014, 235.0], [78.959198, 163.0], [79.223503, 75.0], [80.965302, 192.0], [83.0504, 317.0], [85.029602, 178.0], [87.008904, 133.0], [89.024696, 253.0], [96.960297, 517.0], [99.045502, 104.0], [101.024597, 204.0], [103.920601, 91.0], [104.621101, 78.0], [113.024597, 558.0], [116.928299, 80.0], [122.935204, 76.0], [127.040298, 795.0], [127.076797, 149.0], [127.6884, 85.0], [135.031601, 196.0], [138.980392, 79.0], [142.784195, 80.0], [145.050797, 126.0], [171.0672, 99.0], [177.306198, 82.0], [183.067001, 353.0], [201.077499, 166.0], [221.140701, 68.0], [235.083298, 79.0], [239.736603, 78.0], [250.464996, 70.0], [253.092697, 130.0], [271.031403, 144.0], [271.533691, 152.0], [304.142914, 71.0], [317.103088, 89.0], [329.043396, 80.0], [335.13501, 999.0], [381.062714, 132.0], [381.141693, 226.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of N-Methyl-D-glucamine (delta mass: 277.2442 Da; putative annotation: N/A; putative formula: C18H31NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "471.348000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T3_Pre:scan:13428", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354204", "EXTRACTSCAN": "32665", "SCANS": "32665", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-9440300000-5e29432ff21b1c8ae58c"}, "peaks": [[58.052502, 67.0], [58.2971, 75.0], [59.013199, 440.0], [60.0042, 71.0], [65.225899, 78.0], [66.840103, 63.0], [70.584602, 83.0], [71.013397, 264.0], [71.286201, 78.0], [72.252602, 85.0], [73.029099, 348.0], [75.008301, 106.0], [78.404404, 87.0], [80.211098, 75.0], [81.8778, 78.0], [81.982101, 90.0], [83.013496, 81.0], [85.029297, 87.0], [89.0242, 360.0], [89.467201, 74.0], [91.912498, 161.0], [101.024399, 499.0], [102.091003, 77.0], [106.158501, 90.0], [107.189499, 86.0], [113.0243, 112.0], [124.4487, 85.0], [133.184601, 91.0], [139.076599, 120.0], [140.047501, 87.0], [143.021698, 90.0], [150.834396, 98.0], [163.306793, 94.0], [275.238586, 100.0], [279.2323, 432.0], [280.236603, 316.0], [293.24881, 539.0], [294.252594, 112.0], [315.462494, 87.0], [321.244293, 121.0], [471.347198, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,5-Anhydro-D-sorbitol (delta mass: 96.0208 Da; putative annotation: N/A; putative formula: C5H4O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "259.082000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090704:220629_HP08_08_HILIC_neg_OMM12_M10_S1_W1:scan:2009", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354205", "EXTRACTSCAN": "32666", "SCANS": "32666", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-07y4-8900000000-9fff2125bc083c57672a"}, "peaks": [[57.0359, 474.0], [59.014, 434.0], [73.0298, 107.0], [81.033897, 339.0], [83.016098, 343.0], [85.028801, 810.0], [87.006699, 351.0], [87.043999, 234.0], [99.046501, 999.0], [111.004601, 925.0], [113.0233, 133.0], [115.0392, 538.0], [123.047401, 557.0], [125.022797, 842.0], [143.039703, 675.0], [167.033493, 649.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 696.5517 Da; putative annotation: N/A; putative formula: C45H76O3S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "875.608000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:729_SFG-GM_n:scan:6688", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354206", "EXTRACTSCAN": "32667", "SCANS": "32667", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0pbi-5902004000-24a67b8c78f99682a3a5"}, "peaks": [[84.906799, 111.0], [89.023697, 999.0], [101.0233, 694.0], [113.023399, 325.0], [119.033699, 300.0], [143.0336, 140.0], [179.055298, 123.0], [197.211899, 157.0], [294.45929, 143.0], [305.048309, 429.0], [617.342285, 146.0], [658.603577, 174.0], [659.613525, 518.0], [758.012329, 141.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Mannose (delta mass: 310.251 Da; putative annotation: N/A; putative formula: C19H34O3)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "489.307000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000089061:Soil_F5E_neg:scan:3895", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354207", "EXTRACTSCAN": "32668", "SCANS": "32668", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-08p1-9612800000-4095b492f4eec58222b1"}, "peaks": [[57.0336, 136.0], [59.012798, 669.0], [68.994698, 452.0], [69.033501, 67.0], [71.012802, 324.0], [71.049301, 89.0], [72.992104, 94.0], [73.028503, 314.0], [83.049004, 69.0], [85.028603, 135.0], [87.007698, 199.0], [89.023201, 64.0], [92.994598, 81.0], [97.028503, 95.0], [97.0644, 63.0], [99.007698, 126.0], [101.023201, 324.0], [109.064903, 137.0], [112.984596, 999.0], [113.023201, 103.0], [125.023102, 174.0], [125.060402, 66.0], [139.075104, 86.0], [143.033493, 69.0], [149.060806, 65.0], [163.039398, 66.0], [163.075897, 86.0], [216.989502, 80.0], [267.233185, 86.0], [285.244385, 457.0], [303.294586, 132.0], [316.985199, 104.0], [318.980408, 66.0], [327.25531, 83.0], [364.97879, 87.0], [366.980499, 111.0], [373.2742, 101.0], [380.976196, 64.0], [388.980011, 63.0], [428.979492, 87.0], [429.284698, 660.0], [430.289886, 173.0], [430.975189, 85.0], [445.292114, 113.0], [447.297485, 798.0], [448.301697, 201.0], [452.978699, 97.0], [455.276489, 62.0], [489.28891, 248.0], [489.351105, 251.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of MALTOTRIOSE (delta mass: 58.0043 Da; putative annotation: N/A; putative formula: C2H2O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "561.166000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS2081:PPL3_neg-rf:scan:6174", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354208", "EXTRACTSCAN": "32669", "SCANS": "32669", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1920120000-dfbcdcf9e5b677a31f5f"}, "peaks": [[61.988499, 107.0], [70.031303, 92.0], [73.0252, 107.0], [75.008102, 92.0], [89.025101, 107.0], [97.024803, 107.0], [99.045197, 92.0], [101.029999, 92.0], [102.275497, 92.0], [107.031197, 92.0], [115.040199, 92.0], [119.035797, 92.0], [129.021103, 92.0], [135.035995, 92.0], [141.007706, 107.0], [143.044403, 214.0], [146.046906, 92.0], [147.037003, 92.0], [149.044495, 92.0], [160.560593, 107.0], [161.043503, 999.0], [162.119003, 92.0], [162.805099, 92.0], [163.988907, 92.0], [170.537506, 92.0], [179.048706, 428.0], [197.097107, 92.0], [216.988098, 107.0], [219.0383, 107.0], [221.066803, 214.0], [231.048203, 92.0], [231.488495, 92.0], [247.122406, 92.0], [249.068207, 92.0], [263.068787, 107.0], [281.083191, 107.0], [319.089813, 107.0], [359.058105, 107.0], [418.984894, 92.0], [430.926697, 107.0], [441.07431, 107.0], [465.081909, 107.0], [501.140198, 214.0], [518.913513, 92.0], [543.028625, 92.0], [543.159607, 107.0], [560.850891, 92.0], [561.060608, 107.0], [561.190491, 107.0], [561.410217, 92.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of TURANOSE (delta mass: 132.0217 Da; putative annotation: N/A; putative formula: CH4N6S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "473.131000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090920:P31_NEG:scan:3005", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354209", "EXTRACTSCAN": "32670", "SCANS": "32670", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00y0-9210000000-246f95ea7a54df028410"}, "peaks": [[51.0327, 151.0], [52.555099, 183.0], [59.0126, 733.0], [68.996803, 391.0], [69.033302, 349.0], [69.861, 680.0], [69.8647, 260.0], [71.012604, 841.0], [85.028, 999.0], [96.780098, 223.0], [101.0233, 262.0], [121.028297, 264.0], [136.035995, 152.0], [138.681305, 145.0], [149.023895, 164.0], [179.033203, 192.0], [182.375595, 161.0], [223.060303, 605.0], [303.049103, 149.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of SUCROSE (delta mass: 78.0629 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "419.172000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS5228:mtab_BIOSSCOPE_exometab_neg5_032320_101:scan:3474", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354210", "EXTRACTSCAN": "32671", "SCANS": "32671", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abi-9411000000-60f3ec2f2ddb47907e64"}, "peaks": [[51.396702, 162.0], [57.033401, 747.0], [59.012699, 999.0], [71.049004, 294.0], [72.992401, 342.0], [73.028503, 412.0], [77.055099, 147.0], [85.028099, 309.0], [87.007301, 514.0], [95.049004, 166.0], [96.959, 316.0], [97.064598, 251.0], [99.043701, 256.0], [111.044098, 196.0], [113.022499, 203.0], [121.063301, 249.0], [125.059303, 249.0], [126.904602, 304.0], [135.081299, 263.0], [137.095703, 203.0], [149.060196, 191.0], [161.094299, 170.0], [187.109695, 195.0], [243.175095, 274.0], [269.190491, 185.0], [287.201599, 275.0], [313.175507, 243.0], [339.397614, 176.0], [375.197113, 231.0], [419.178009, 275.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 3,4-Dihydroxy-L-phenylalanine (delta mass: 61.946 Da; putative annotation: N/A; putative formula: H-2O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "258.008000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE1neg_LC_POOL_SmokersUrine:scan:3634", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354211", "EXTRACTSCAN": "32672", "SCANS": "32672", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-1900000000-e3f8d7116a02adcb9f98"}, "peaks": [[79.957199, 122.0], [80.965103, 117.0], [107.0504, 31.0], [135.045197, 209.0], [135.064697, 23.0], [177.038803, 105.0], [178.050903, 100.0], [179.035507, 339.0], [179.054504, 999.0], [187.007095, 184.0], [215.001907, 92.0], [217.119598, 86.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of GLUCURONIC ACID (delta mass: 147.0691 Da; putative annotation: N/A; putative formula: C9H9NO)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "340.104000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep2:scan:5078", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354212", "EXTRACTSCAN": "32673", "SCANS": "32673", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0abl-9332000000-0affcda811714f49dc4c"}, "peaks": [[59.012699, 820.0], [61.0168, 103.0], [69.595497, 106.0], [71.012802, 645.0], [72.016098, 110.0], [73.028503, 163.0], [74.023697, 129.0], [74.637604, 94.0], [79.908699, 94.0], [85.028397, 219.0], [87.008003, 115.0], [88.039803, 151.0], [89.023499, 999.0], [90.026802, 255.0], [99.007797, 206.0], [101.023598, 220.0], [101.714897, 102.0], [105.415298, 106.0], [113.023499, 241.0], [114.054901, 191.0], [128.034302, 389.0], [131.034805, 116.0], [159.940704, 114.0], [164.071793, 112.0], [178.087006, 132.0], [198.289307, 98.0], [206.081497, 226.0], [207.087097, 155.0], [208.090698, 159.0], [221.751801, 197.0], [268.149506, 191.0], [296.116699, 415.0], [299.352692, 108.0], [306.195709, 111.0], [340.103302, 398.0], [340.140411, 366.0], [340.188293, 168.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 381.1639 Da; putative annotation: N/A; putative formula: C18H28N3O2PS)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "530.209000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087375:CVS_neg_rep3:scan:1061", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354213", "EXTRACTSCAN": "32674", "SCANS": "32674", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-03di-1900000000-ef8fd407c01ac285732f"}, "peaks": [[59.012901, 54.0], [71.0131, 76.0], [74.023804, 47.0], [74.590897, 23.0], [79.270203, 22.0], [89.023697, 82.0], [101.023399, 391.0], [113.023201, 46.0], [114.055, 999.0], [116.0345, 35.0], [116.071198, 36.0], [119.033997, 27.0], [126.055397, 23.0], [127.035599, 23.0], [128.034195, 95.0], [131.034393, 53.0], [142.050705, 44.0], [149.0448, 28.0], [154.050507, 46.0], [158.0448, 26.0], [161.045105, 44.0], [170.045502, 50.0], [179.055695, 32.0], [182.0457, 32.0], [185.057495, 24.0], [186.076294, 126.0], [188.055801, 32.0], [195.876602, 19.0], [200.057098, 40.0], [206.048492, 39.0], [214.074203, 21.0], [215.266296, 22.0], [223.029205, 20.0], [253.093994, 27.0], [284.014404, 19.0], [306.193604, 131.0], [317.147095, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,4-Pentadien-3-one, 1,5-bis(2-hydroxyphenyl)-, (1E,4E)- (delta mass: 106.0841 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "371.171000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000093021:11_ALA_ester_V70_NMBHA_F2_phosphite:scan:940", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354214", "EXTRACTSCAN": "32675", "SCANS": "32675", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00di-2953000000-b5c2c629302af61a8ee5"}, "peaks": [[57.0345, 95.0], [59.013802, 111.0], [71.013802, 112.0], [73.029404, 81.0], [78.959099, 65.0], [81.034599, 55.0], [83.050102, 92.0], [85.029404, 164.0], [95.050003, 55.0], [96.969597, 54.0], [97.029404, 106.0], [97.065804, 56.0], [101.0243, 104.0], [108.021599, 65.0], [109.029503, 54.0], [111.045097, 126.0], [113.0243, 305.0], [122.037201, 74.0], [123.081703, 52.0], [124.016502, 86.0], [125.060699, 50.0], [125.097099, 180.0], [137.097198, 99.0], [139.0401, 126.0], [149.097198, 65.0], [153.092194, 81.0], [163.113297, 67.0], [171.102707, 484.0], [179.107697, 72.0], [181.087006, 122.0], [181.123505, 70.0], [185.118301, 85.0], [191.107697, 112.0], [199.097595, 666.0], [201.113297, 111.0], [207.102402, 137.0], [209.118393, 52.0], [213.113205, 166.0], [219.102798, 60.0], [221.118301, 55.0], [225.113205, 212.0], [235.097305, 198.0], [237.113495, 89.0], [251.092606, 52.0], [253.108093, 372.0], [265.108093, 192.0], [283.118408, 56.0], [335.149902, 112.0], [371.171112, 999.0], [371.207214, 67.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 1,6-Anhydro-.beta.-D-glucose (delta mass: 452.1327 Da; putative annotation: N/A; putative formula: C22H28O6S2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "613.178000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092720:NEHLA_2_neg_13:scan:2756", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354215", "EXTRACTSCAN": "32676", "SCANS": "32676", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0331-9810000000-f23c5719133be041d5e1"}, "peaks": [[57.033699, 135.0], [59.012901, 238.0], [69.033699, 153.0], [71.012802, 159.0], [72.992302, 287.0], [73.028397, 830.0], [75.007896, 196.0], [78.958397, 142.0], [79.956299, 575.0], [80.964203, 999.0], [81.0336, 136.0], [83.013, 131.0], [85.028702, 167.0], [87.008003, 287.0], [87.044197, 167.0], [95.049599, 148.0], [97.028801, 319.0], [99.008003, 361.0], [99.044403, 218.0], [101.023697, 237.0], [107.050003, 156.0], [109.0289, 212.0], [109.065201, 145.0], [111.008102, 312.0], [111.0439, 179.0], [113.023598, 250.0], [115.0392, 145.0], [116.927803, 433.0], [121.065201, 174.0], [123.044701, 164.0], [125.023804, 293.0], [125.059799, 191.0], [137.059998, 244.0], [139.039307, 218.0], [141.055801, 188.0], [143.034805, 156.0], [149.060104, 184.0], [151.039597, 154.0], [155.0345, 155.0], [160.841599, 208.0], [163.075699, 183.0], [165.055496, 259.0], [177.055801, 134.0], [179.070801, 162.0], [205.086502, 130.0], [217.085297, 144.0], [219.101303, 796.0], [229.087494, 130.0], [303.152405, 178.0], [613.206116, 513.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of METHYL GALACTOSIDE (delta mass: 496.2173 Da; putative annotation: N/A; putative formula: C22H32N4O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "689.289000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092487:S76_neg_1:scan:559", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354216", "EXTRACTSCAN": "32677", "SCANS": "32677", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0c09-9400010000-77f1d60d1966564ed248"}, "peaks": [[55.018002, 72.0], [57.0336, 43.0], [59.012901, 880.0], [69.0336, 32.0], [71.013, 267.0], [72.992104, 42.0], [73.028603, 266.0], [81.033699, 49.0], [83.012901, 336.0], [84.020599, 38.0], [85.028603, 999.0], [85.034599, 33.0], [86.000099, 47.0], [87.007797, 70.0], [89.023499, 73.0], [95.013, 48.0], [97.028702, 50.0], [99.007896, 81.0], [99.044296, 68.0], [101.023399, 164.0], [103.039101, 60.0], [109.028503, 132.0], [113.023697, 63.0], [115.039101, 120.0], [123.008102, 55.0], [125.023499, 91.0], [127.039101, 100.0], [131.033707, 66.0], [133.050201, 84.0], [139.003006, 100.0], [140.010895, 38.0], [141.018707, 35.0], [141.054993, 153.0], [145.049805, 46.0], [155.033997, 75.0], [157.049896, 77.0], [167.034698, 47.0], [173.045105, 43.0], [175.060501, 114.0], [185.045502, 41.0], [217.071106, 84.0], [235.082504, 75.0], [261.098114, 177.0], [300.0849, 71.0], [335.13501, 56.0], [476.152008, 33.0], [477.160492, 52.0], [511.20401, 346.0], [512.208984, 44.0], [571.223999, 48.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Sedoheptulosan (delta mass: 80.0266 Da; putative annotation: N/A; putative formula: C5H4O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "271.083000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002798:URINEDDA3_1_C18neg:scan:2383", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354217", "EXTRACTSCAN": "32678", "SCANS": "32678", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-022c-4940000000-4b4f4f78a26c4c29568d"}, "peaks": [[57.0331, 19.0], [58.0047, 29.0], [59.012501, 28.0], [65.985901, 14.0], [67.017502, 50.0], [69.032997, 25.0], [71.012398, 44.0], [71.313698, 15.0], [71.534203, 13.0], [80.102402, 17.0], [81.033096, 18.0], [81.198997, 14.0], [83.048599, 18.0], [83.311897, 14.0], [85.028099, 453.0], [85.999298, 103.0], [87.007202, 26.0], [93.033096, 341.0], [97.028, 28.0], [99.007004, 20.0], [109.028397, 38.0], [111.006897, 20.0], [111.043602, 115.0], [117.032799, 33.0], [117.9291, 17.0], [119.048798, 65.0], [125.022797, 30.0], [126.030701, 65.0], [137.0233, 70.0], [139.038605, 46.0], [145.060898, 25.0], [147.044006, 122.0], [155.034897, 30.0], [161.0233, 697.0], [173.044693, 165.0], [191.034103, 791.0], [198.864502, 18.0], [202.259598, 18.0], [205.013702, 20.0], [248.916901, 16.0], [270.993195, 139.0], [271.082489, 999.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of (6-Fluoro-1H-benzimidazol-2-yl)methanol (delta mass: 157.0938 Da; putative annotation: N/A; putative formula: CH7N11O-1)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "322.141000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087646:JA_Feb152021_RMmetabolomics_ddMS2IE0neg_LC_POOL_VaginalFluid:scan:4374", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354218", "EXTRACTSCAN": "32679", "SCANS": "32679", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-3190000000-d94dc0f429849991d318"}, "peaks": [[71.194099, 11.0], [88.040298, 566.0], [101.071999, 18.0], [111.019798, 78.0], [114.056099, 21.0], [145.061905, 15.0], [147.667404, 11.0], [156.077499, 64.0], [157.061905, 10.0], [164.071793, 20.0], [179.046295, 17.0], [183.614304, 10.0], [203.082596, 218.0], [207.077606, 15.0], [215.083496, 13.0], [231.1129, 48.0], [233.092896, 32.0], [248.140396, 43.0], [260.141205, 12.0], [292.095306, 11.0], [292.102814, 10.0], [292.130402, 999.0], [322.140594, 121.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Sorbitol (delta mass: 388.1738 Da; putative annotation: N/A; putative formula: C18H28O9)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "569.246000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000083300:BP000096857_n:scan:891", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354219", "EXTRACTSCAN": "32680", "SCANS": "32680", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-00dl-8940000000-130678351669f0fc546e"}, "peaks": [[59.012299, 296.0], [60.106899, 94.0], [60.1208, 96.0], [71.0121, 127.0], [73.027901, 587.0], [81.318398, 103.0], [83.012199, 364.0], [89.023003, 145.0], [101.022797, 166.0], [101.663498, 109.0], [108.378998, 121.0], [125.095802, 154.0], [128.991196, 107.0], [154.998001, 294.0], [163.058899, 133.0], [170.021393, 670.0], [199.133194, 267.0], [243.123505, 999.0], [273.202393, 117.0], [325.973206, 126.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of Levodopa - 30.0 eV (delta mass: 136.0526 Da; putative annotation: N/A; putative formula: C8H8O2)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "332.114000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000090678:HBH0622_14a_NEG:scan:1082", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354220", "EXTRACTSCAN": "32681", "SCANS": "32681", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-0914000000-a703f46c0c2ecb6dd632"}, "peaks": [[50.6339, 12.0], [72.992104, 13.0], [79.956398, 27.0], [80.964203, 27.0], [107.048698, 30.0], [109.028503, 44.0], [111.0075, 29.0], [122.059898, 25.0], [124.075401, 18.0], [133.028595, 49.0], [135.043793, 81.0], [136.076004, 55.0], [137.023407, 33.0], [146.060303, 23.0], [151.0392, 33.0], [154.086395, 27.0], [161.023499, 21.0], [177.018997, 53.0], [178.027206, 21.0], [179.020096, 22.0], [179.034302, 999.0], [181.050705, 15.0], [219.318497, 77.0], [226.089294, 16.0], [230.4776, 13.0], [280.594086, 13.0], [281.024597, 12.0], [288.056091, 17.0], [288.090302, 25.0], [288.129211, 18.0], [288.19809, 16.0], [303.077209, 27.0], [303.171387, 13.0], [314.101501, 22.0], [332.114899, 753.0], [332.149109, 30.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of 8-Bromo-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole (delta mass: 123.7872 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "372.790000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000092604:MGC2301314_JF_TARA_TREC_SPE_DOM_003_Z00_PPL_Blank_b_Neg:scan:2879", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354221", "EXTRACTSCAN": "32682", "SCANS": "32682", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0059-9021000000-ebbfc3fc3db034de0528"}, "peaks": [[51.1376, 26.0], [55.407501, 26.0], [60.641602, 27.0], [61.209801, 26.0], [62.422901, 26.0], [78.003799, 27.0], [78.9179, 999.0], [80.915901, 522.0], [81.562103, 32.0], [124.873199, 27.0], [185.837708, 29.0], [218.438507, 64.0], [218.4646, 217.0], [248.996399, 58.0], [269.003601, 37.0], [290.866302, 80.0], [292.866211, 84.0], [303.153015, 66.0], [328.865295, 35.0], [372.79071, 258.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-RIBOSE (delta mass: 13.0032 Da; putative annotation: N/A; putative formula: N/A)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "162.049000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002044:NHF12_NEG:scan:2581", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354222", "EXTRACTSCAN": "32683", "SCANS": "32683", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0079-9300000000-c59dbabc97613c0f4ddf"}, "peaks": [[51.616901, 81.0], [55.610298, 87.0], [57.095299, 84.0], [57.153999, 85.0], [58.730598, 94.0], [62.752399, 93.0], [64.353203, 93.0], [66.412498, 108.0], [66.641502, 94.0], [68.631302, 96.0], [69.140999, 121.0], [71.013, 341.0], [71.051697, 90.0], [72.016403, 360.0], [73.028603, 252.0], [74.032097, 203.0], [82.037102, 107.0], [84.016602, 104.0], [84.343803, 91.0], [84.635597, 91.0], [85.028603, 396.0], [86.032204, 999.0], [88.259499, 104.0], [92.694603, 96.0], [96.016296, 223.0], [102.026901, 141.0], [111.884102, 106.0], [114.026901, 327.0], [126.591202, 116.0], [131.0336, 111.0], [132.037506, 465.0], [142.880493, 92.0], [161.186401, 83.0], [162.047607, 325.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of L-(+)-Gulose - 30.0 eV (delta mass: 705.4013 Da; putative annotation: N/A; putative formula: C34H51N13O2S)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "884.457000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002452:662_SFG-WM_n:scan:6478", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354223", "EXTRACTSCAN": "32684", "SCANS": "32684", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0f79-5911102000-26db558346f1590c070f"}, "peaks": [[85.330002, 48.0], [89.023499, 999.0], [101.023399, 793.0], [112.719803, 55.0], [113.023499, 372.0], [119.034103, 219.0], [131.033997, 56.0], [143.034103, 80.0], [144.725204, 51.0], [150.904694, 47.0], [179.056107, 84.0], [190.942993, 46.0], [239.237701, 61.0], [280.264709, 218.0], [305.048615, 90.0], [308.260712, 69.0], [349.3479, 92.0], [395.3479, 61.0], [420.383606, 170.0], [428.182587, 52.0], [658.613403, 462.0], [820.156616, 55.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-Fructose (delta mass: 707.6065 Da; putative annotation: N/A; putative formula: C43H81NO6)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "886.663000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002880:C30_PlantLipidome_K5_neg2_BR1:scan:10692", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354224", "EXTRACTSCAN": "32685", "SCANS": "32685", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-000f-5500300090-3536b3a6360a4f3da9de"}, "peaks": [[69.132004, 22.0], [70.413803, 151.0], [71.012299, 73.0], [71.957703, 22.0], [81.797897, 24.0], [84.344902, 24.0], [89.022903, 217.0], [93.403702, 24.0], [93.408798, 55.0], [96.958298, 23.0], [101.023003, 93.0], [102.420502, 25.0], [113.022903, 63.0], [119.033699, 154.0], [143.033905, 48.0], [161.044403, 42.0], [161.194702, 25.0], [170.800507, 25.0], [179.054993, 131.0], [381.339203, 50.0], [404.519409, 24.0], [436.378998, 288.0], [488.308289, 27.0], [493.887085, 28.0], [660.597229, 49.0], [678.601807, 63.0], [722.659912, 27.0], [727.527527, 30.0], [840.656982, 999.0], [840.783813, 22.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of ALPHA-D-GLUCOSE 1-PHOSPHATE (delta mass: 591.5821 Da; putative annotation: N/A; putative formula: C36H73N5O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "850.604000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MTBLS1707:QC27_MSMS_850_950:scan:3440", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354225", "EXTRACTSCAN": "32686", "SCANS": "32686", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-5259000110-09eb16ccc553ba42962c"}, "peaks": [[59.013, 31.0], [59.101799, 30.0], [61.692501, 30.0], [70.708298, 26.0], [78.958504, 614.0], [82.3694, 28.0], [96.959801, 74.0], [118.020302, 32.0], [152.995804, 140.0], [159.513107, 32.0], [163.013199, 31.0], [168.043304, 37.0], [178.005203, 32.0], [224.069397, 58.0], [241.011993, 179.0], [253.253006, 41.0], [255.232697, 130.0], [269.249908, 197.0], [276.867615, 31.0], [283.265503, 189.0], [298.642303, 32.0], [327.233185, 47.0], [329.248688, 999.0], [329.398987, 36.0], [330.252991, 234.0], [353.912598, 38.0], [457.366211, 38.0], [478.330902, 78.0], [680.746277, 36.0], [790.577026, 159.0], [791.576904, 69.0], [849.590515, 154.0]]}, {"metadata": {"COMPOUND_NAME": "Conjugate of D-SEDOHEPTULOSE (delta mass: 82.0417 Da; putative annotation: N/A; putative formula: C5H6O)", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "291.108000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "MSV000087609:T26_Pre:scan:5636", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354226", "EXTRACTSCAN": "32687", "SCANS": "32687", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-0kg9-9510000000-c4a3de01ecc7973b5497"}, "peaks": [[54.785301, 97.0], [56.411098, 119.0], [59.013, 779.0], [61.6605, 113.0], [63.3531, 106.0], [63.5975, 110.0], [64.241402, 117.0], [64.928703, 111.0], [68.017403, 107.0], [71.0131, 868.0], [79.820999, 125.0], [81.779099, 132.0], [81.878998, 175.0], [85.028999, 349.0], [85.7733, 119.0], [89.023903, 999.0], [91.913696, 182.0], [92.310898, 145.0], [92.827904, 113.0], [93.090401, 120.0], [94.304497, 120.0], [99.045097, 118.0], [101.024101, 733.0], [101.324699, 116.0], [104.300499, 112.0], [108.745499, 133.0], [113.024399, 453.0], [114.540703, 106.0], [119.035004, 327.0], [121.103699, 131.0], [124.436501, 113.0], [137.315002, 134.0], [150.785599, 118.0], [159.029602, 167.0], [180.427505, 130.0], [186.252899, 148.0], [187.5466, 127.0], [194.178101, 123.0], [204.505707, 125.0], [233.032303, 130.0], [234.796707, 125.0], [237.510605, 118.0], [248.213196, 170.0], [252.365295, 147.0]]}, {"metadata": {"COMPOUND_NAME": "\"Conjugate of \"\"4-(1,2-dihydroxyethyl)benzene-1,2-diol CollisionEnergy:102040\"\" (delta mass: 26.8561 Da; putative annotation: N/A; putative formula: N/A)\"", "IONSOURCE": "LC-ESI", "INSTRUMENT": "Orbitrap", "ADDUCT": "[M-H]-", "IONMODE": "Negative", "PEPMASS": "195.907000", "EXACTMASS": "0.0", "CHARGE": "1", "MSLEVEL": "2", "LIBRARYQUALITY": "3", "PI": "Pieter C. Dorrestein", "DATACOLLECTOR": "Shipei Xing", "PUBMED": "ST002558:QC06_Hilic_neg:scan:5858", "SUBMITUSER": "jzemlin", "FILENAME": "spectra_from_json.mgf", "ORGANISM": "GNPS-CONJUGATED-METABOLOME-NEGATIVE", "SPECTRUMID": "CCMSLIB00017354227", "EXTRACTSCAN": "32688", "SCANS": "32688", "SOURCE_INSTRUMENT": "LC-ESI-Orbitrap", "SPLASH": "splash10-004i-0900000000-c885001eb597eaaa7872"}, "peaks": [[61.9897, 55.0], [66.010597, 19.0], [67.029198, 14.0], [79.955498, 10.0], [93.012001, 28.0], [109.041, 18.0], [114.016098, 25.0], [116.928802, 38.0], [117.930298, 102.0], [130.033905, 27.0], [154.028198, 58.0], [159.892303, 15.0], [160.892395, 473.0], [169.057693, 61.0], [177.894104, 999.0], [178.906494, 16.0], [180.101105, 16.0], [195.907104, 33.0], [196.049393, 49.0]]}]